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 OPTIMOL: Molecular and Macromolecular Optimization Package 17-Nov-98 16:01:23
          SGI double-precision version ... Updated 5/6/98
 
 SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR
 MMFF FORCE FIELD being read in ...
 
 Parameters are being taken from /usr/local/data/mmff94_b/
 
   99 ATOM-TYPE DEFINITIONS READ FROM /usr/local/data/mmff94_b/MMFFDEF.PAR
   95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
   58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
  212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
  102 MMFF HYDROGEN SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
   45 MMFF AROMATIC SYMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR
   99 VDW PARAMETERS READ FROM MMFFVDW.PAR
  493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR
  498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR
   98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR
 2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR
  282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR
   30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR
  117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR
  926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
 
 
 
 Enter the format for the SUBJECT MOLECULE
 
 FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4):  # 0
 Enter the input file name:  # mmff94_opti.ffd
 INPUT FILE:  mmff94_opti.ffd

 Subject Molecule:
                                                                       9832115501

 Structure Name: AGLYSL01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 ENTER an OPTIMOL COMMAND or "HELP"

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    H1 #3        23    H3 #4        23
 H5 #5         5    H6 #6         5    H7 #7        24    N1 #8         8
 O5 #9         6    O6 #10        7
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       COO    H1 #3       HNR    H3 #4       HNR 
 H5 #5       HC     H6 #6       HC     H7 #7       HOCO   N1 #8       NR  
 O5 #9       OC=O   O6 #10      O=CO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.331    C2 #2      0.659    H1 #3      0.360    H3 #4      0.360
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.500    N1 #8     -0.990
 O5 #9     -0.650    O6 #10    -0.570
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    H1 #3      0.000    H3 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    N1 #8      0.000
 O5 #9      0.000    O6 #10     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.87431
 
 Bond Stretching          0.55761
 Angle Bending            1.38426
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24441
 Bond Torsion
     Rotatable Bonds     -4.71337
     Ring Bonds           0.00000
     Total Torsion       -4.71337
 Nonbonded
     vdW Repulsion        6.38967
     vdW Attraction      -3.60342
     Net vdW              2.78625
 Electrostatic           26.61515
 
     RMS gradient =  5.66E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.529    1.492    0.037     0.374     4.190
 C1 #1      H5 #5          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H6 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      N1 #8          1    8     0      1.471    1.451    0.020     0.146     5.084
 C2 #2      O5 #9          3    6     0      1.354    1.355   -0.001     0.001     5.801
 C2 #2      O6 #10         3    7     0      1.223    1.222    0.001     0.001    12.950
 H1 #3      N1 #8         23    8     0      1.024    1.019    0.005     0.011     6.490
 H3 #4      N1 #8         23    8     0      1.024    1.019    0.005     0.011     6.490
 H7 #7      O5 #9         24    6     0      0.976    0.981   -0.005     0.012     7.403

      TOTAL BOND STRAIN ENERGY =     0.5576


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H5     3    1    5    0     108.827    108.385      0.442      0.003      0.650
 C2   C1 #1      H6     3    1    5    0     108.826    108.385      0.441      0.003      0.650
 C2   C1 #1      N1     3    1    8    0     111.372    105.837      5.535      0.773      1.197
 H5   C1 #1      H6     5    1    5    0     109.730    108.836      0.894      0.009      0.516
 H5   C1 #1      N1     5    1    8    0     109.036    110.297     -1.261      0.023      0.653
 H6   C1 #1      N1     5    1    8    0     109.035    110.297     -1.262      0.023      0.653
 C1   C2 #2      O5     1    3    6    0     112.959    109.716      3.243      0.235      1.043
 C1   C2 #2      O6     1    3    7    0     124.633    124.410      0.223      0.001      0.938
 O5   C2 #2      O6     6    3    7    0     122.408    124.425     -2.017      0.104      1.155
 C1   N1 #8      H1     1    8   23    0     107.948    109.062     -1.114      0.021      0.763
 C1   N1 #8      H3     1    8   23    0     107.948    109.062     -1.114      0.021      0.763
 H1   N1 #8      H3    23    8   23    0     103.024    105.998     -2.974      0.118      0.595
 C2   O5 #9      H7     3    6   24    0     113.957    111.948      2.009      0.051      0.583

     TOTAL ANGLE STRAIN ENERGY =     1.3843


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H5     3    1    5    0     108.827      0.442      0.037      0.006      0.157
 H5   C1 #1      C2     5    1    3    0     108.827      0.442      0.001      0.000      0.115
 C2   C1 #1      H6     3    1    5    0     108.826      0.441      0.037      0.006      0.157
 H6   C1 #1      C2     5    1    3    0     108.826      0.441      0.001      0.000      0.115
 C2   C1 #1      N1     3    1    8    0     111.372      5.535      0.037      0.152      0.300
 N1   C1 #1      C2     8    1    3    0     111.372      5.535      0.020      0.085      0.300
 H5   C1 #1      H6     5    1    5    0     109.730      0.894      0.001      0.000      0.115
 H6   C1 #1      H5     5    1    5    0     109.730      0.894      0.001      0.000      0.115
 H5   C1 #1      N1     5    1    8    0     109.036     -1.261      0.001      0.000      0.027
 N1   C1 #1      H5     8    1    5    0     109.036     -1.261      0.020     -0.023      0.358
 H6   C1 #1      N1     5    1    8    0     109.035     -1.262      0.001      0.000      0.027
 N1   C1 #1      H6     8    1    5    0     109.035     -1.262      0.020     -0.023      0.358
 C1   C2 #2      O5     1    3    6    0     112.959      3.243      0.037      0.101      0.338
 O5   C2 #2      C1     6    3    1    0     112.959      3.243     -0.001     -0.008      0.732
 C1   C2 #2      O6     1    3    7    0     124.633      0.223      0.037      0.003      0.154
 O6   C2 #2      C1     7    3    1    0     124.633      0.223      0.001      0.001      0.856
 O5   C2 #2      O6     6    3    7    0     122.408     -2.017     -0.001      0.004      0.494
 O6   C2 #2      O5     7    3    6    0     122.408     -2.017      0.001     -0.003      0.578
 C1   N1 #8      H1     1    8   23    0     107.948     -1.114      0.020     -0.018      0.309
 H1   N1 #8      C1    23    8    1    0     107.948     -1.114      0.005     -0.002      0.135
 C1   N1 #8      H3     1    8   23    0     107.948     -1.114      0.020     -0.018      0.309
 H3   N1 #8      C1    23    8    1    0     107.948     -1.114      0.005     -0.002      0.135
 H1   N1 #8      H3    23    8   23    0     103.024     -2.974      0.005     -0.007      0.190
 H3   N1 #8      H1    23    8   23    0     103.024     -2.974      0.005     -0.007      0.190
 C2   O5 #9      H7     3    6   24    0     113.957      2.009     -0.001     -0.002      0.215
 H7   O5 #9      C2    24    6    3    0     113.957      2.009     -0.005     -0.002      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2444


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   O5   O6 #10         1  3  6  7         0.000       0.000      0.141
 C1   C2   O6   O5 #9          1  3  7  6         0.000       0.000      0.141
 O5   C2   O6   C1 #1          6  3  7  1         0.000       0.000      0.141
 C1   N1   H1   H3 #4          1  8 23 23        62.843       0.000      0.000
 C1   N1   H3   H1 #3          1  8 23 23       -62.843       0.000      0.000
 H1   N1   H3   C1 #1         23  8 23  1        60.321       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      O5 #9      H7        1   3   6  24     0       0.000    -1.711  -1.166   5.078  -0.545
 C2   C1 #1      N1 #8      H1        3   1   8  23     0      55.364    -0.196   0.000  -0.300   0.500
 C2   C1 #1      N1 #8      H3        3   1   8  23     0     -55.363    -0.196   0.000  -0.300   0.500
 H1   N1 #8      C1 #1      H5       23   8   1   5     0     -64.742    -0.463  -0.152  -0.440   0.357
 H1   N1 #8      C1 #1      H6       23   8   1   5     0     175.469     0.002  -0.152  -0.440   0.357
 H3   N1 #8      C1 #1      H5       23   8   1   5     0    -175.469     0.002  -0.152  -0.440   0.357
 H3   N1 #8      C1 #1      H6       23   8   1   5     0      64.742    -0.463  -0.152  -0.440   0.357
 H5   C1 #1      C2 #2      O5        5   1   3   6     0     -59.771    -0.466   0.000  -0.624   0.330
 H5   C1 #1      C2 #2      O6        5   1   3   7     0     120.229    -0.579   0.659  -1.407   0.308
 H6   C1 #1      C2 #2      O5        5   1   3   6     0      59.772    -0.466   0.000  -0.624   0.330
 H6   C1 #1      C2 #2      O6        5   1   3   7     0    -120.229    -0.579   0.659  -1.407   0.308
 H7   O5 #9      C2 #2      O6       24   6   3   7     0    -180.000     0.000   1.662   6.152  -0.058
 N1   C1 #1      C2 #2      O5        8   1   3   6     0    -180.000     0.000   0.000   0.400   0.300
 N1   C1 #1      C2 #2      O6        8   1   3   7     0      -0.001     0.400   0.000   0.400   0.400

   TOTAL TORSION STRAIN ENERGY =    -4.7134


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.688     2.786     6.390    -3.603    26.615    -4.713

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #3      C2 #2       2.625    0.213    0.501   -0.288   22.084  3.299  0.033 
 H3 #4      C2 #2       2.625    0.213    0.501   -0.288   22.084  3.299  0.033 
 H5 #5      H1 #3       2.399    0.023    0.137   -0.114    0.000  2.792  0.021 
 H5 #5      H3 #4       2.936   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H6 #6      H1 #3       2.936   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H6 #6      H3 #4       2.399    0.023    0.137   -0.114    0.000  2.792  0.021 
 H7 #7      C1 #1       2.402    0.685    1.177   -0.492   16.809  3.276  0.033 
 H7 #7      H5 #5       2.430    0.013    0.117   -0.104    0.000  2.792  0.021 
 H7 #7      H6 #6       2.430    0.013    0.117   -0.104    0.000  2.792  0.021 
 O5 #9      H5 #5       2.671    0.196    0.488   -0.293    0.000  3.325  0.035 
 O5 #9      H6 #6       2.671    0.196    0.488   -0.293    0.000  3.325  0.035 
 O5 #9      N1 #8       3.684   -0.065    0.112   -0.176   42.925  3.827  0.069 
 O6 #10     H5 #5       3.126   -0.033    0.066   -0.099    0.000  3.280  0.036 
 O6 #10     H6 #6       3.126   -0.033    0.066   -0.099    0.000  3.280  0.036 
 O6 #10     N1 #8       2.784    1.431    2.444   -1.013   49.596  3.805  0.067 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # obey
 Enter the name of the file to be OBEYed:  # ../ENERGY.OBY
 OBEY FILE: ../ENERGY.OBY                                                                                                                                                                                                                                                  
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: AMHTAR01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         6    O4 #4         6
 O5 #5        32    O6 #6        32    C1 #7         3    C2 #8         1
 C3 #9         1    C4 #10       41    H1 #11        5    H2 #12        5
 H3 #13       21    H4 #14       21    H5 #15       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   O2 #2       O=CO   O3 #3       OR     O4 #4       OR  
 O5 #5       O2CM   O6 #6       O2CM   C1 #7       COO    C2 #8       CR  
 C3 #9       CR     C4 #10      CO2M   H1 #11      HC     H2 #12      HC  
 H3 #13      HOR    H4 #14      HOR    H5 #15      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.650    O2 #2     -0.570    O3 #3     -0.680    O4 #4     -0.680
 O5 #5     -0.900    O6 #6     -0.900    C1 #7      0.659    C2 #8      0.341
 C3 #9      0.174    C4 #10     0.906    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.400    H4 #14     0.400    H5 #15     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5     -0.500    O6 #6     -0.500    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.18011
 
 Bond Stretching          1.56387
 Angle Bending            6.83749
 Out-of-Plane Bending     0.22430
 Stretch-Bend             0.52776
 Bond Torsion
     Rotatable Bonds      1.71172
     Ring Bonds           0.00000
     Total Torsion        1.71172
 Nonbonded
     vdW Repulsion       22.39323
     vdW Attraction     -12.61439
     Net vdW              9.77884
 Electrostatic           45.53613
 
     RMS gradient =  3.88E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #7          6    3     0      1.356    1.355    0.001     0.000     5.801
 O1 #1      H5 #15         6   24     0      0.978    0.981   -0.003     0.005     7.403
 O2 #2      C1 #7          7    3     0      1.223    1.222    0.001     0.002    12.950
 O3 #3      C2 #8          6    1     0      1.433    1.418    0.015     0.077     5.047
 O3 #3      H3 #13         6   21     0      0.983    0.972    0.011     0.072     7.794
 O4 #4      C3 #9          6    1     0      1.451    1.418    0.033     0.374     5.047
 O4 #4      H4 #14         6   21     0      0.987    0.972    0.015     0.117     7.794
 O5 #5      C4 #10        32   41     0      1.262    1.261    0.001     0.001     9.756
 O6 #6      C4 #10        32   41     0      1.269    1.261    0.008     0.043     9.756
 C1 #7      C2 #8          3    1     0      1.527    1.492    0.035     0.347     4.190
 C2 #8      C3 #9          1    1     0      1.529    1.508    0.021     0.131     4.258
 C2 #8      H1 #11         1    5     0      1.098    1.093    0.005     0.007     4.766
 C3 #9      C4 #10         1   41     0      1.549    1.510    0.039     0.385     3.830
 C3 #9      H2 #12         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.5639


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H5     3    6   24    0     101.753    111.948    -10.195      1.423      0.583
 C2   O3 #3      H3     1    6   21    0     103.387    106.503     -3.116      0.172      0.793
 C3   O4 #4      H4     1    6   21    0     102.115    106.503     -4.388      0.345      0.793
 O1   C1 #7      O2     6    3    7    0     118.208    124.425     -6.217      1.021      1.155
 O1   C1 #7      C2     6    3    1    0     113.158    109.716      3.442      0.264      1.043
 O2   C1 #7      C2     7    3    1    0     128.502    124.410      4.092      0.334      0.938
 O3   C2 #8      C1     6    1    3    0     111.832    104.112      7.720      0.653      0.528
 O3   C2 #8      C3     6    1    1    0     112.063    108.133      3.930      0.327      0.992
 O3   C2 #8      H1     6    1    5    0     106.125    108.577     -2.452      0.105      0.781
 C1   C2 #8      C3     3    1    1    0     110.349    107.517      2.832      0.134      0.777
 C1   C2 #8      H1     3    1    5    0     105.559    108.385     -2.826      0.116      0.650
 C3   C2 #8      H1     1    1    5    0     110.636    110.549      0.087      0.000      0.636
 O4   C3 #9      C2     6    1    1    0     112.679    108.133      4.546      0.435      0.992
 O4   C3 #9      C4     6    1   41    0     108.503    106.467      2.036      0.119      1.333
 O4   C3 #9      H2     6    1    5    0     106.427    108.577     -2.150      0.080      0.781
 C2   C3 #9      C4     1    1   41    0     111.159     98.422     12.737      1.069      0.330
 C2   C3 #9      H2     1    1    5    0     110.663    110.549      0.114      0.000      0.636
 C4   C3 #9      H2    41    1    5    0     107.144    108.904     -1.760      0.036      0.525
 O5   C4 #10     O6    32   41   32    0     129.868    130.600     -0.732      0.014      1.181
 O5   C4 #10     C3    32   41    1    0     116.884    114.689      2.195      0.126      1.209
 O6   C4 #10     C3    32   41    1    0     113.159    114.689     -1.530      0.063      1.209

     TOTAL ANGLE STRAIN ENERGY =     6.8375


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H5     3    6   24    0     101.753    -10.195      0.001     -0.006      0.215
 H5   O1 #1      C1    24    6    3    0     101.753    -10.195     -0.003      0.005      0.064
 C2   O3 #3      H3     1    6   21    0     103.387     -3.116      0.015     -0.030      0.256
 H3   O3 #3      C2    21    6    1    0     103.387     -3.116      0.011     -0.013      0.143
 C3   O4 #4      H4     1    6   21    0     102.115     -4.388      0.033     -0.094      0.256
 H4   O4 #4      C3    21    6    1    0     102.115     -4.388      0.015     -0.023      0.143
 O1   C1 #7      O2     6    3    7    0     118.208     -6.217      0.001     -0.008      0.494
 O2   C1 #7      O1     7    3    6    0     118.208     -6.217      0.001     -0.012      0.578
 O1   C1 #7      C2     6    3    1    0     113.158      3.442      0.001      0.007      0.732
 C2   C1 #7      O1     1    3    6    0     113.158      3.442      0.035      0.103      0.338
 O2   C1 #7      C2     7    3    1    0     128.502      4.092      0.001      0.012      0.856
 C2   C1 #7      O2     1    3    7    0     128.502      4.092      0.035      0.056      0.154
 O3   C2 #8      C1     6    1    3    0     111.832      7.720      0.015      0.131      0.456
 C1   C2 #8      O3     3    1    6    0     111.832      7.720      0.035     -0.025     -0.036
 O3   C2 #8      C3     6    1    1    0     112.063      3.930      0.015      0.061      0.417
 C3   C2 #8      O3     1    1    6    0     112.063      3.930      0.021      0.036      0.173
 O3   C2 #8      H1     6    1    5    0     106.125     -2.452      0.015     -0.040      0.436
 H1   C2 #8      O3     5    1    6    0     106.125     -2.452      0.005      0.000      0.013
 C1   C2 #8      C3     3    1    1    0     110.349      2.832      0.035      0.023      0.092
 C3   C2 #8      C1     1    1    3    0     110.349      2.832      0.021      0.032      0.211
 C1   C2 #8      H1     3    1    5    0     105.559     -2.826      0.035     -0.039      0.157
 H1   C2 #8      C1     5    1    3    0     105.559     -2.826      0.005     -0.004      0.115
 C3   C2 #8      H1     1    1    5    0     110.636      0.087      0.021      0.001      0.227
 H1   C2 #8      C3     5    1    1    0     110.636      0.087      0.005      0.000      0.070
 O4   C3 #9      C2     6    1    1    0     112.679      4.546      0.033      0.158      0.417
 C2   C3 #9      O4     1    1    6    0     112.679      4.546      0.021      0.042      0.173
 O4   C3 #9      C4     6    1   41    0     108.503      2.036      0.033      0.051      0.300
 C4   C3 #9      O4    41    1    6    0     108.503      2.036      0.039      0.060      0.300
 O4   C3 #9      H2     6    1    5    0     106.427     -2.150      0.033     -0.078      0.436
 H2   C3 #9      O4     5    1    6    0     106.427     -2.150      0.003      0.000      0.013
 C2   C3 #9      C4     1    1   41    0     111.159     12.737      0.021      0.082      0.122
 C4   C3 #9      C2    41    1    1    0     111.159     12.737      0.039      0.063      0.051
 C2   C3 #9      H2     1    1    5    0     110.663      0.114      0.021      0.001      0.227
 H2   C3 #9      C2     5    1    1    0     110.663      0.114      0.003      0.000      0.070
 C4   C3 #9      H2    41    1    5    0     107.144     -1.760      0.039     -0.020      0.118
 H2   C3 #9      C4     5    1   41    0     107.144     -1.760      0.003     -0.001      0.093
 O5   C4 #10     O6    32   41   32    0     129.868     -0.732      0.001     -0.001      0.652
 O6   C4 #10     O5    32   41   32    0     129.868     -0.732      0.008     -0.009      0.652
 O5   C4 #10     C3    32   41    1    0     116.884      2.195      0.001      0.005      0.943
 C3   C4 #10     O5     1   41   32    0     116.884      2.195      0.039      0.108      0.503
 O6   C4 #10     C3    32   41    1    0     113.159     -1.530      0.008     -0.029      0.943
 C3   C4 #10     O6     1   41   32    0     113.159     -1.530      0.039     -0.075      0.503

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5278


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #8          6  3  7  1        -3.505       0.038      0.141
 O1   C1   C2   O2 #2          6  3  1  7         3.359       0.035      0.141
 O2   C1   C2   O1 #1          7  3  1  6        -3.947       0.048      0.141
 O5   C4   O6   C3 #9         32 41 32  1         3.296       0.042      0.178
 O5   C4   C3   O6 #6         32 41  1 32        -2.836       0.031      0.178
 O6   C4   C3   O5 #5         32 41  1 32         2.751       0.030      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2243


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #7      C2 #8      O3        6   3   1   6     0    -176.089     0.007   0.447   0.652   0.318
 O1   C1 #7      C2 #8      C3        6   3   1   1     0      58.448    -0.331  -0.117  -0.333   0.202
 O1   C1 #7      C2 #8      H1        6   3   1   5     0     -61.120    -0.478   0.000  -0.624   0.330
 O2   C1 #7      O1 #1      H5        7   3   6  24     0       5.584     1.660   1.662   6.152  -0.058
 O2   C1 #7      C2 #8      O3        7   3   1   6     0      -0.382    -0.534  -0.395   0.730  -0.139
 O2   C1 #7      C2 #8      C3        7   3   1   1     0    -125.845     0.580   0.825   0.139   0.325
 O2   C1 #7      C2 #8      H1        7   3   1   5     0     114.586    -0.669   0.659  -1.407   0.308
 O3   C2 #8      C3 #9      O4        6   1   1   6     0     -63.271     1.417   0.408   1.397   0.961
 O3   C2 #8      C3 #9      C4        6   1   1  41     0      58.773     0.000   0.000   0.000   0.300
 O3   C2 #8      C3 #9      H2        6   1   1   5     0     177.706     0.002  -0.654   1.072   0.279
 O4   C3 #9      C2 #8      C1        6   1   1   3     0      62.061    -0.521  -0.679  -0.029   0.000
 O4   C3 #9      C2 #8      H1        6   1   1   5     0     178.509     0.001  -0.654   1.072   0.279
 O4   C3 #9      C4 #10     O5        6   1  41  32     0     137.174     0.277   0.000   0.600   0.000
 O4   C3 #9      C4 #10     O6        6   1  41  32     0     -39.741     0.245   0.000   0.600   0.000
 O5   C4 #10     C3 #9      C2       32  41   1   1     0      12.736     0.061   0.000   1.263   0.000
 O5   C4 #10     C3 #9      H2       32  41   1   5     0    -108.286    -0.096   0.000   0.000  -0.106
 O6   C4 #10     C3 #9      C2       32  41   1   1     0    -164.179     0.094   0.000   1.263   0.000
 O6   C4 #10     C3 #9      H2       32  41   1   5     0      74.798    -0.015   0.000   0.000  -0.106
 C1   C2 #8      O3 #3      H3        3   1   6  21     0     176.352    -0.006  -1.652  -1.660   0.283
 C1   C2 #8      C3 #9      C4        3   1   1  41     0    -175.895     0.003   0.000   0.000   0.300
 C1   C2 #8      C3 #9      H2        3   1   1   5     0     -56.962    -0.157  -0.256   0.058   0.000
 C2   C1 #7      O1 #1      H5        1   3   6  24     0    -178.229     0.003  -1.166   5.078  -0.545
 C2   C3 #9      O4 #4      H4        1   1   6  21     0     146.726     0.220   0.000   0.270   0.237
 C3   C2 #8      O3 #3      H3        1   1   6  21     0     -59.135     0.199   0.000   0.270   0.237
 C4   C3 #9      O4 #4      H4       41   1   6  21     0      23.195     0.135   0.000   0.000   0.200
 C4   C3 #9      C2 #8      H1       41   1   1   5     0     -59.448     0.000   0.000   0.000  -0.141
 H1   C2 #8      O3 #3      H3        5   1   6  21     0      61.731     0.226   0.596  -0.276   0.346
 H1   C2 #8      C3 #9      H2        5   1   1   5     0      59.485    -0.815   0.284  -1.386   0.314
 H2   C3 #9      O4 #4      H4        5   1   6  21     0     -91.813     0.202   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     1.7117


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.027     9.779    22.393   -12.614    45.536     1.712

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       3.655   -0.074    0.054   -0.128   29.714  3.558  0.076 
 O3 #3      O2 #2       2.846    0.387    0.999   -0.612   33.333  3.526  0.076 
 O4 #4      O1 #1       3.493   -0.076    0.097   -0.172   41.432  3.558  0.076 
 O4 #4      O2 #2       3.681   -0.071    0.044   -0.115   34.502  3.526  0.076 
 O4 #4      O3 #3       2.976    0.184    0.672   -0.487   38.057  3.558  0.076 
 O5 #5      O3 #3       2.832    0.570    1.278   -0.708   70.507  3.590  0.076 
 O5 #5      O4 #4       3.477   -0.073    0.114   -0.188   43.216  3.590  0.076 
 O6 #6      O3 #3       4.023   -0.055    0.017   -0.072   49.900  3.590  0.076 
 O6 #6      O4 #4       2.660    1.383    2.441   -1.059   56.234  3.590  0.076 
 C1 #7      O4 #4       2.985    0.538    1.180   -0.642  -36.775  3.799  0.067 
 C1 #7      O5 #5       4.209   -0.053    0.020   -0.073  -46.246  3.823  0.068 
 C2 #8      O5 #5       2.703    2.014    3.251   -1.237  -27.765  3.795  0.069 
 C2 #8      O6 #6       3.654   -0.065    0.111   -0.177  -20.633  3.795  0.069 
 C3 #9      O1 #1       2.908    0.719    1.450   -0.731   -9.521  3.771  0.068 
 C3 #9      O2 #2       3.540   -0.057    0.136   -0.193   -6.880  3.747  0.067 
 C4 #10     O1 #1       4.323   -0.045    0.012   -0.057  -44.723  3.799  0.067 
 C4 #10     O3 #3       2.959    0.613    1.291   -0.678  -50.985  3.799  0.067 
 C4 #10     C1 #7       3.889   -0.067    0.092   -0.159   37.752  3.984  0.068 
 H1 #11     O1 #1       2.635    0.245    0.564   -0.319    0.000  3.325  0.035 
 H1 #11     O2 #2       3.090   -0.030    0.077   -0.107    0.000  3.280  0.036 
 H1 #11     O4 #4       3.424   -0.034    0.024   -0.058    0.000  3.325  0.035 
 H1 #11     O5 #5       2.564    0.437    0.840   -0.403    0.000  3.368  0.034 
 H1 #11     C4 #10      2.785    0.317    0.624   -0.307    0.000  3.633  0.027 
 H2 #12     O1 #1       2.585    0.332    0.693   -0.361    0.000  3.325  0.035 
 H2 #12     O3 #3       3.400   -0.035    0.026   -0.061    0.000  3.325  0.035 
 H2 #12     O5 #5       3.012   -0.004    0.138   -0.143    0.000  3.368  0.034 
 H2 #12     O6 #6       2.727    0.164    0.436   -0.271    0.000  3.368  0.034 
 H2 #12     C1 #7       2.736    0.404    0.748   -0.344    0.000  3.633  0.027 
 H2 #12     H1 #11      2.518    0.036    0.163   -0.126    0.000  2.970  0.022 
 H3 #13     O5 #5       2.087    0.045    0.164   -0.119  -55.947  2.494  0.019 
 H3 #13     C1 #7       3.255   -0.033    0.039   -0.071   19.861  3.299  0.033 
 H3 #13     C3 #9       2.555    0.297    0.628   -0.332    6.655  3.276  0.033 
 H3 #13     C4 #10      2.493    0.461    0.863   -0.402   47.324  3.299  0.033 
 H3 #13     H1 #11      2.221    0.138    0.324   -0.186    0.000  2.792  0.021 
 H4 #14     O6 #6       2.013    0.094    0.244   -0.150  -57.937  2.494  0.019 
 H4 #14     C2 #8       3.201   -0.033    0.044   -0.077   10.448  3.276  0.033 
 H4 #14     C4 #10      2.259    1.458    2.211   -0.753   39.083  3.299  0.033 
 H4 #14     H2 #12      2.444    0.009    0.109   -0.101    0.000  2.792  0.021 
 H5 #15     O2 #2       2.139    0.008    0.098   -0.090  -32.422  2.443  0.019 
 H5 #15     C2 #8       3.198   -0.032    0.045   -0.077   13.076  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: AMPTRB10

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           7           5
  EXOCYCLIC MULT BOND          14           1
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C2 #2        37    N2 #3        40    N3 #4        38
 C4 #5        37    N4 #6        40    C41 #7       37    N5 #8        38
 C6 #9        37    C61 #10       1    C7 #11       37    C71 #12       1
 N8 #13       38    C81 #14      37    H1 #15       36    H21 #16      28
 H22 #17      28    H41 #18      28    H42 #19      28    H61 #20       5
 H62 #21       5    H63 #22       5    H71 #23       5    H72 #24       5
 H73 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C2 #2       CB     N2 #3       NC=N   N3 #4       NPYD
 C4 #5       CB     N4 #6       NC=C   C41 #7      CB     N5 #8       NPYD
 C6 #9       CB     C61 #10     CR     C7 #11      CB     C71 #12     CR  
 N8 #13      NPYD   C81 #14     CB     H1 #15      HPD+   H21 #16     HNCN
 H22 #17     HNCN   H41 #18     HNCC   H42 #19     HNCC   H61 #20     HC  
 H62 #21     HC     H63 #22     HC     H71 #23     HC     H72 #24     HC  
 H73 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C2 #2      0.771    N2 #3     -0.900    N3 #4     -0.620
 C4 #5      0.410    N4 #6     -0.900    C41 #7     0.310    N5 #8     -0.620
 C6 #9      0.167    C61 #10    0.143    C7 #11     0.167    C71 #12    0.143
 N8 #13    -0.620    C81 #14    0.671    H1 #15     0.457    H21 #16    0.400
 H22 #17    0.400    H41 #18    0.400    H42 #19    0.400    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C2 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C4 #5      0.000    N4 #6      0.000    C41 #7     0.000    N5 #8      0.000
 C6 #9      0.000    C61 #10    0.000    C7 #11     0.000    C71 #12    0.000
 N8 #13     0.000    C81 #14    0.000    H1 #15     0.000    H21 #16    0.000
 H22 #17    0.000    H41 #18    0.000    H42 #19    0.000    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.73262
 
 Bond Stretching          2.42570
 Angle Bending            9.35484
 Out-of-Plane Bending     0.96178
 Stretch-Bend             0.97863
 Bond Torsion
     Rotatable Bonds      7.52392
     Ring Bonds           0.22420
     Total Torsion        7.74812
 Nonbonded
     vdW Repulsion       49.73247
     vdW Attraction     -23.37900
     Net vdW             26.35347
 Electrostatic          -66.55516
 
     RMS gradient =  1.76E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         58   37     0      1.321    1.326   -0.005     0.015     7.432
 N1 #1      C81 #14       58   37     0      1.335    1.326    0.009     0.043     7.432
 N1 #1      H1 #15        58   36     0      1.010    1.019   -0.009     0.043     6.610
 C2 #2      N2 #3         37   40     0      1.376    1.398   -0.022     0.224     6.168
 C2 #2      N3 #4         37   38     0      1.334    1.333    0.001     0.001     5.737
 N2 #3      H21 #16       40   28     0      1.012    1.018   -0.006     0.017     6.576
 N2 #3      H22 #17       40   28     0      1.021    1.018    0.003     0.003     6.576
 N3 #4      C4 #5         38   37     0      1.347    1.333    0.014     0.075     5.737
 C4 #5      N4 #6         37   40     0      1.393    1.398   -0.005     0.011     6.168
 C4 #5      C41 #7        37   37     0      1.401    1.374    0.027     0.270     5.573
 N4 #6      H41 #18       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N4 #6      H42 #19       40   28     0      1.018    1.018    0.000     0.000     6.576
 C41 #7     N5 #8         37   38     0      1.359    1.333    0.026     0.261     5.737
 C41 #7     C81 #14       37   37     0      1.402    1.374    0.028     0.307     5.573
 N5 #8      C6 #9         38   37     0      1.358    1.333    0.025     0.247     5.737
 C6 #9      C61 #10       37    1     0      1.500    1.486    0.014     0.068     4.957
 C6 #9      C7 #11        37   37     0      1.394    1.374    0.020     0.158     5.573
 C61 #10    H61 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C61 #10    H62 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C61 #10    H63 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #11     C71 #12       37    1     0      1.501    1.486    0.015     0.077     4.957
 C7 #11     N8 #13        37   38     0      1.363    1.333    0.030     0.343     5.737
 C71 #12    H71 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C71 #12    H72 #24        1    5     0      1.094    1.093    0.001     0.001     4.766
 C71 #12    H73 #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 N8 #13     C81 #14       38   37     0      1.358    1.333    0.025     0.253     5.737

      TOTAL BOND STRAIN ENERGY =     2.4257


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C81   37   58   37    0     122.118    122.710     -0.592      0.008      0.996
 C2   N1 #1      H1    37   58   36    0     120.599    118.713      1.886      0.050      0.650
 C81  N1 #1      H1    37   58   36    0     117.240    118.713     -1.473      0.031      0.650
 N1   C2 #2      N2    58   37   40    0     118.974    119.417     -0.443      0.005      1.103
 N1   C2 #2      N3    58   37   38    0     122.959    128.362     -5.403      0.650      0.979
 N2   C2 #2      N3    40   37   38    0     118.054    123.755     -5.701      0.759      1.024
 C2   N2 #3      H21   37   40   28    0     119.132    110.288      8.844      1.065      0.662
 C2   N2 #3      H22   37   40   28    0     110.328    110.288      0.040      0.000      0.662
 H21  N2 #3      H22   28   40   28    0     112.985    109.160      3.825      0.175      0.560
 C2   N3 #4      C4    37   38   37    0     116.506    115.406      1.100      0.029      1.085
 N3   C4 #5      N4    38   37   40    0     115.497    123.755     -8.258      1.619      1.024
 N3   C4 #5      C41   38   37   37    0     123.865    126.139     -2.274      0.069      0.596
 N4   C4 #5      C41   40   37   37    0     120.455    121.633     -1.178      0.032      1.045
 C4   N4 #6      H41   37   40   28    0     113.132    110.288      2.844      0.115      0.662
 C4   N4 #6      H42   37   40   28    0     114.294    110.288      4.006      0.226      0.662
 H41  N4 #6      H42   28   40   28    0     114.315    109.160      5.155      0.315      0.560
 C4   C41 #7     N5    37   37   38    0     123.841    126.139     -2.298      0.070      0.596
 C4   C41 #7     C81   37   37   37    0     115.383    119.977     -4.594      0.319      0.669
 N5   C41 #7     C81   38   37   37    0     120.770    126.139     -5.369      0.391      0.596
 C41  N5 #8      C6    37   38   37    0     118.194    115.406      2.788      0.181      1.085
 N5   C6 #9      C61   38   37    1    0     116.708    118.432     -1.724      0.065      0.992
 N5   C6 #9      C7    38   37   37    0     120.890    126.139     -5.249      0.373      0.596
 C61  C6 #9      C7     1   37   37    0     122.402    120.419      1.983      0.068      0.803
 C6   C61 #10    H61   37    1    5    0     110.432    109.491      0.941      0.012      0.627
 C6   C61 #10    H62   37    1    5    0     110.698    109.491      1.207      0.020      0.627
 C6   C61 #10    H63   37    1    5    0     110.433    109.491      0.942      0.012      0.627
 H61  C61 #10    H62    5    1    5    0     107.863    108.836     -0.973      0.011      0.516
 H61  C61 #10    H63    5    1    5    0     109.480    108.836      0.644      0.005      0.516
 H62  C61 #10    H63    5    1    5    0     107.859    108.836     -0.977      0.011      0.516
 C6   C7 #11     C71   37   37    1    0     121.920    120.419      1.501      0.039      0.803
 C6   C7 #11     N8    37   37   38    0     121.359    126.139     -4.780      0.309      0.596
 C71  C7 #11     N8     1   37   38    0     116.721    118.432     -1.711      0.064      0.992
 C7   C71 #12    H71   37    1    5    0     110.655    109.491      1.164      0.018      0.627
 C7   C71 #12    H72   37    1    5    0     110.439    109.491      0.948      0.012      0.627
 C7   C71 #12    H73   37    1    5    0     110.439    109.491      0.948      0.012      0.627
 H71  C71 #12    H72    5    1    5    0     107.859    108.836     -0.977      0.011      0.516
 H71  C71 #12    H73    5    1    5    0     107.862    108.836     -0.974      0.011      0.516
 H72  C71 #12    H73    5    1    5    0     109.511    108.836      0.675      0.005      0.516
 C7   N8 #13     C81   37   38   37    0     117.616    115.406      2.210      0.114      1.085
 N1   C81 #14    C41   58   37   37    0     119.167    120.052     -0.885      0.018      1.014
 N1   C81 #14    N8    58   37   38    0     119.665    128.362     -8.697      1.722      0.979
 C41  C81 #14    N8    37   37   38    0     121.168    126.139     -4.971      0.334      0.596

     TOTAL ANGLE STRAIN ENERGY =     9.3548


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C81   37   58   37    0     122.118     -0.592     -0.005      0.002      0.300
 C81  N1 #1      C2    37   58   37    0     122.118     -0.592      0.009     -0.004      0.300
 C2   N1 #1      H1    37   58   36    0     120.599      1.886     -0.005     -0.008      0.300
 H1   N1 #1      C2    36   58   37    0     120.599      1.886     -0.009     -0.004      0.100
 C81  N1 #1      H1    37   58   36    0     117.240     -1.473      0.009     -0.010      0.300
 H1   N1 #1      C81   36   58   37    0     117.240     -1.473     -0.009      0.003      0.100
 N1   C2 #2      N2    58   37   40    0     118.974     -0.443     -0.005      0.002      0.300
 N2   C2 #2      N1    40   37   58    0     118.974     -0.443     -0.022      0.007      0.300
 N1   C2 #2      N3    58   37   38    0     122.959     -5.403     -0.005      0.022      0.300
 N3   C2 #2      N1    38   37   58    0     122.959     -5.403      0.001     -0.005      0.300
 N2   C2 #2      N3    40   37   38    0     118.054     -5.701     -0.022      0.094      0.300
 N3   C2 #2      N2    38   37   40    0     118.054     -5.701      0.001     -0.005      0.300
 C2   N2 #3      H21   37   40   28    0     119.132      8.844     -0.022     -0.207      0.423
 H21  N2 #3      C2    28   40   37    0     119.132      8.844     -0.006     -0.025      0.186
 C2   N2 #3      H22   37   40   28    0     110.328      0.040     -0.022     -0.001      0.423
 H22  N2 #3      C2    28   40   37    0     110.328      0.040      0.003      0.000      0.186
 H21  N2 #3      H22   28   40   28    0     112.985      3.825     -0.006     -0.005      0.094
 H22  N2 #3      H21   28   40   28    0     112.985      3.825      0.003      0.002      0.094
 C2   N3 #4      C4    37   38   37    0     116.506      1.100      0.001     -0.001     -0.342
 C4   N3 #4      C2    37   38   37    0     116.506      1.100      0.014     -0.013     -0.342
 N3   C4 #5      N4    38   37   40    0     115.497     -8.258      0.014     -0.085      0.300
 N4   C4 #5      N3    40   37   38    0     115.497     -8.258     -0.005      0.031      0.300
 N3   C4 #5      C41   38   37   37    0     123.865     -2.274      0.014      0.036     -0.466
 C41  C4 #5      N3    37   37   38    0     123.865     -2.274      0.027      0.065     -0.424
 N4   C4 #5      C41   40   37   37    0     120.455     -1.178     -0.005      0.013      0.901
 C41  C4 #5      N4    37   37   40    0     120.455     -1.178      0.027     -0.034      0.429
 C4   N4 #6      H41   37   40   28    0     113.132      2.844     -0.005     -0.015      0.423
 H41  N4 #6      C4    28   40   37    0     113.132      2.844     -0.003     -0.004      0.186
 C4   N4 #6      H42   37   40   28    0     114.294      4.006     -0.005     -0.021      0.423
 H42  N4 #6      C4    28   40   37    0     114.294      4.006      0.000     -0.001      0.186
 H41  N4 #6      H42   28   40   28    0     114.315      5.155     -0.003     -0.003      0.094
 H42  N4 #6      H41   28   40   28    0     114.315      5.155      0.000      0.000      0.094
 C4   C41 #7     N5    37   37   38    0     123.841     -2.298      0.027      0.065     -0.424
 N5   C41 #7     C4    38   37   37    0     123.841     -2.298      0.026      0.069     -0.466
 C4   C41 #7     C81   37   37   37    0     115.383     -4.594      0.027      0.126     -0.411
 C81  C41 #7     C4    37   37   37    0     115.383     -4.594      0.028      0.135     -0.411
 N5   C41 #7     C81   38   37   37    0     120.770     -5.369      0.026      0.162     -0.466
 C81  C41 #7     N5    37   37   38    0     120.770     -5.369      0.028      0.163     -0.424
 C41  N5 #8      C6    37   38   37    0     118.194      2.788      0.026     -0.062     -0.342
 C6   N5 #8      C41   37   38   37    0     118.194      2.788      0.025     -0.060     -0.342
 N5   C6 #9      C61   38   37    1    0     116.708     -1.724      0.025     -0.033      0.300
 C61  C6 #9      N5     1   37   38    0     116.708     -1.724      0.014     -0.018      0.300
 N5   C6 #9      C7    38   37   37    0     120.890     -5.249      0.025      0.154     -0.466
 C7   C6 #9      N5    37   37   38    0     120.890     -5.249      0.020      0.113     -0.424
 C61  C6 #9      C7     1   37   37    0     122.402      1.983      0.014      0.034      0.485
 C7   C6 #9      C61   37   37    1    0     122.402      1.983      0.020      0.031      0.311
 C6   C61 #10    H61   37    1    5    0     110.432      0.941      0.014      0.009      0.287
 H61  C61 #10    C6     5    1   37    0     110.432      0.941      0.001      0.000      0.074
 C6   C61 #10    H62   37    1    5    0     110.698      1.207      0.014      0.012      0.287
 H62  C61 #10    C6     5    1   37    0     110.698      1.207      0.002      0.000      0.074
 C6   C61 #10    H63   37    1    5    0     110.433      0.942      0.014      0.010      0.287
 H63  C61 #10    C6     5    1   37    0     110.433      0.942      0.001      0.000      0.074
 H61  C61 #10    H62    5    1    5    0     107.863     -0.973      0.001      0.000      0.115
 H62  C61 #10    H61    5    1    5    0     107.863     -0.973      0.002     -0.001      0.115
 H61  C61 #10    H63    5    1    5    0     109.480      0.644      0.001      0.000      0.115
 H63  C61 #10    H61    5    1    5    0     109.480      0.644      0.001      0.000      0.115
 H62  C61 #10    H63    5    1    5    0     107.859     -0.977      0.002     -0.001      0.115
 H63  C61 #10    H62    5    1    5    0     107.859     -0.977      0.001      0.000      0.115
 C6   C7 #11     C71   37   37    1    0     121.920      1.501      0.020      0.024      0.311
 C71  C7 #11     C6     1   37   37    0     121.920      1.501      0.015      0.027      0.485
 C6   C7 #11     N8    37   37   38    0     121.359     -4.780      0.020      0.103     -0.424
 N8   C7 #11     C6    38   37   37    0     121.359     -4.780      0.030      0.166     -0.466
 C71  C7 #11     N8     1   37   38    0     116.721     -1.711      0.015     -0.019      0.300
 N8   C7 #11     C71   38   37    1    0     116.721     -1.711      0.030     -0.038      0.300
 C7   C71 #12    H71   37    1    5    0     110.655      1.164      0.015      0.013      0.287
 H71  C71 #12    C7     5    1   37    0     110.655      1.164      0.002      0.000      0.074
 C7   C71 #12    H72   37    1    5    0     110.439      0.948      0.015      0.010      0.287
 H72  C71 #12    C7     5    1   37    0     110.439      0.948      0.001      0.000      0.074
 C7   C71 #12    H73   37    1    5    0     110.439      0.948      0.015      0.010      0.287
 H73  C71 #12    C7     5    1   37    0     110.439      0.948      0.001      0.000      0.074
 H71  C71 #12    H72    5    1    5    0     107.859     -0.977      0.002     -0.001      0.115
 H72  C71 #12    H71    5    1    5    0     107.859     -0.977      0.001      0.000      0.115
 H71  C71 #12    H73    5    1    5    0     107.862     -0.974      0.002     -0.001      0.115
 H73  C71 #12    H71    5    1    5    0     107.862     -0.974      0.001      0.000      0.115
 H72  C71 #12    H73    5    1    5    0     109.511      0.675      0.001      0.000      0.115
 H73  C71 #12    H72    5    1    5    0     109.511      0.675      0.001      0.000      0.115
 C7   N8 #13     C81   37   38   37    0     117.616      2.210      0.030     -0.056     -0.342
 C81  N8 #13     C7    37   38   37    0     117.616      2.210      0.025     -0.048     -0.342
 N1   C81 #14    C41   58   37   37    0     119.167     -0.885      0.009     -0.006      0.300
 C41  C81 #14    N1    37   37   58    0     119.167     -0.885      0.028     -0.019      0.300
 N1   C81 #14    N8    58   37   38    0     119.665     -8.697      0.009     -0.059      0.300
 N8   C81 #14    N1    38   37   58    0     119.665     -8.697      0.025     -0.166      0.300
 C41  C81 #14    N8    37   37   38    0     121.168     -4.971      0.028      0.151     -0.424
 N8   C81 #14    C41   38   37   37    0     121.168     -4.971      0.025      0.148     -0.466

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9786


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C81  H1 #15        37 58 37 36        -2.099       0.002      0.025
 C2   N1   H1   C81 #14       37 58 36 37         2.065       0.002      0.025
 C81  N1   H1   C2 #2         37 58 36 37        -1.999       0.002      0.025
 N1   C2   N2   N3 #4         58 37 40 38        -1.085       0.001      0.035
 N1   C2   N3   N2 #3         58 37 38 40         1.132       0.001      0.035
 N2   C2   N3   N1 #1         40 37 38 58        -1.076       0.001      0.035
 C2   N2   H21  H22 #17       37 40 28 28        43.217       0.164      0.004
 C2   N2   H22  H21 #16       37 40 28 28       -39.633       0.138      0.004
 H21  N2   H22  C2 #2         28 40 28 37        40.521       0.144      0.004
 N3   C4   N4   C41 #7        38 37 40 37         4.080       0.013      0.035
 N3   C4   C41  N4 #6         38 37 37 40        -4.436       0.015      0.035
 N4   C4   C41  N3 #4         40 37 37 38         4.273       0.014      0.035
 C4   N4   H41  H42 #19       37 40 28 28       -41.668       0.152      0.004
 C4   N4   H42  H41 #18       37 40 28 28        42.125       0.156      0.004
 H41  N4   H42  C4 #5         28 40 28 37       -42.134       0.156      0.004
 C4   C41  N5   C81 #14       37 37 38 37        -0.728       0.000      0.035
 C4   C41  C81  N5 #8         37 37 37 38         0.669       0.000      0.035
 N5   C41  C81  C4 #5         38 37 37 37        -0.704       0.000      0.035
 N5   C6   C61  C7 #11        38 37  1 37         0.000       0.000      0.035
 N5   C6   C7   C61 #10       38 37 37  1         0.000       0.000      0.035
 C61  C6   C7   N5 #8          1 37 37 38         0.000       0.000      0.035
 C6   C7   C71  N8 #13        37 37  1 38         0.000       0.000      0.035
 C6   C7   N8   C71 #12       37 37 38  1         0.000       0.000      0.035
 C71  C7   N8   C6 #9          1 37 38 37         0.000       0.000      0.035
 N1   C81  C41  N8 #13        58 37 37 38        -0.114       0.000      0.035
 N1   C81  N8   C41 #7        58 37 38 37         0.114       0.000      0.035
 C41  C81  N8   N1 #1         37 37 38 58        -0.116       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.9618


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N2 #3      H21      58  37  40  28     0     -40.602     1.694   0.000   4.000   0.000
 N1   C2 #2      N2 #3      H22      58  37  40  28     0    -173.695     0.048   0.000   4.000   0.000
 N1   C2 #2      N3 #4      C4       58  37  38  37     0       0.404     0.000   0.000   7.000   0.000
 N1   C81 #14    C41 #7     C4       58  37  37  37     0       0.375     0.000   0.000   7.000   0.000
 N1   C81 #14    C41 #7     N5       58  37  37  38     0     179.596     0.000   0.000   7.000   0.000
 N1   C81 #14    N8 #13     C7       58  37  38  37     0     179.983     0.000   0.000   7.000   0.000
 C2   N1 #1      C81 #14    C41      37  58  37  37     0      -0.283     0.000   0.000   6.000   0.000
 C2   N1 #1      C81 #14    N8       37  58  37  38     0     179.586     0.000   0.000   6.000   0.000
 C2   N3 #4      C4 #5      N4       37  38  37  40     0     174.800     0.058   0.000   7.000   0.000
 C2   N3 #4      C4 #5      C41      37  38  37  37     0      -0.284     0.000   0.000   7.000   0.000
 N2   C2 #2      N1 #1      C81      40  37  58  37     0    -178.834     0.002   0.000   6.000   0.000
 N2   C2 #2      N1 #1      H1       40  37  58  36     0      -1.273     0.003   0.000   6.000   0.000
 N2   C2 #2      N3 #4      C4       40  37  38  37     0     179.122     0.002   0.000   7.000   0.000
 N3   C2 #2      N1 #1      C81      38  37  58  37     0      -0.128     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       38  37  58  36     0     177.434     0.012   0.000   6.000   0.000
 N3   C2 #2      N2 #3      H21      38  37  40  28     0     140.628     1.610   0.000   4.000   0.000
 N3   C2 #2      N2 #3      H22      38  37  40  28     0       7.535     0.069   0.000   4.000   0.000
 N3   C4 #5      N4 #6      H41      38  37  40  28     0      11.084     0.148   0.000   4.000   0.000
 N3   C4 #5      N4 #6      H42      38  37  40  28     0     144.248     1.366   0.000   4.000   0.000
 N3   C4 #5      C41 #7     N5       38  37  37  38     0    -179.288     0.001   0.000   7.000   0.000
 N3   C4 #5      C41 #7     C81      38  37  37  37     0      -0.094     0.000   0.000   7.000   0.000
 C4   C41 #7     N5 #8      C6       37  37  38  37     0     179.722     0.000   0.000   7.000   0.000
 C4   C41 #7     C81 #14    N8       37  37  37  38     0    -179.492     0.001   0.000   7.000   0.000
 N4   C4 #5      C41 #7     N5       40  37  37  38     0       5.860     0.073   0.000   7.000   0.000
 N4   C4 #5      C41 #7     C81      40  37  37  37     0    -174.947     0.054   0.000   7.000   0.000
 C41  C4 #5      N4 #6      H41      37  37  40  28     0    -173.651     0.126   0.715   2.628   3.355
 C41  C4 #5      N4 #6      H42      37  37  40  28     0     -40.487     2.539   0.715   2.628   3.355
 C41  N5 #8      C6 #9      C61      37  38  37   1     0     179.564     0.000   0.000   7.000   0.000
 C41  N5 #8      C6 #9      C7       37  38  37  37     0      -0.459     0.000   0.000   7.000   0.000
 C41  C81 #14    N1 #1      H1       37  37  58  36     0    -177.923     0.008   0.000   6.000   0.000
 C41  C81 #14    N8 #13     C7       37  37  38  37     0      -0.151     0.000   0.000   7.000   0.000
 N5   C41 #7     C81 #14    N8       38  37  37  38     0      -0.272     0.000   0.000   7.000   0.000
 N5   C6 #9      C61 #10    H61      38  37   1   5     0     119.335     0.200   0.000   0.000   0.200
 N5   C6 #9      C61 #10    H62      38  37   1   5     0      -0.049     0.200   0.000   0.000   0.200
 N5   C6 #9      C61 #10    H63      38  37   1   5     0    -119.430     0.200   0.000   0.000   0.200
 N5   C6 #9      C7 #11     C71      38  37  37   1     0    -179.923     0.000   0.000   7.000   0.000
 N5   C6 #9      C7 #11     N8       38  37  37  38     0       0.043     0.000   0.000   7.000   0.000
 C6   N5 #8      C41 #7     C81      37  38  37  37     0       0.570     0.001   0.000   7.000   0.000
 C6   C7 #11     C71 #12    H71      37  37   1   5     0     179.998     0.000   0.000  -0.420   0.391
 C6   C7 #11     C71 #12    H72      37  37   1   5     0      60.640    -0.319   0.000  -0.420   0.391
 C6   C7 #11     C71 #12    H73      37  37   1   5     0     -60.642    -0.319   0.000  -0.420   0.391
 C6   C7 #11     N8 #13     C81      37  37  38  37     0       0.263     0.000   0.000   7.000   0.000
 C61  C6 #9      C7 #11     C71       1  37  37   1     0       0.052     0.000   0.000   7.000   0.000
 C61  C6 #9      C7 #11     N8        1  37  37  38     0    -179.982     0.000   0.000   7.000   0.000
 C7   C6 #9      C61 #10    H61      37  37   1   5     0     -60.641    -0.319   0.000  -0.420   0.391
 C7   C6 #9      C61 #10    H62      37  37   1   5     0     179.974     0.000   0.000  -0.420   0.391
 C7   C6 #9      C61 #10    H63      37  37   1   5     0      60.594    -0.319   0.000  -0.420   0.391
 C71  C7 #11     N8 #13     C81       1  37  38  37     0    -179.770     0.000   0.000   7.000   0.000
 N8   C7 #11     C71 #12    H71      38  37   1   5     0       0.031     0.200   0.000   0.000   0.200
 N8   C7 #11     C71 #12    H72      38  37   1   5     0    -119.327     0.200   0.000   0.000   0.200
 N8   C7 #11     C71 #12    H73      38  37   1   5     0     119.391     0.200   0.000   0.000   0.200
 N8   C81 #14    N1 #1      H1       38  37  58  36     0       1.947     0.007   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.7481


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -32.678    26.353    49.732   -23.379   -66.555     7.524

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       2.655    3.672    5.402   -1.730   -6.756  3.975  0.064 
 C4 #5      N2 #3       3.539    0.036    0.365   -0.330  -25.609  4.055  0.068 
 N4 #6      N1 #1       4.044   -0.062    0.031   -0.093   13.066  3.791  0.071 
 N4 #6      C2 #2       3.529    0.041    0.377   -0.335  -48.282  4.055  0.068 
 C41 #7     C2 #2       2.723    5.068    7.253   -2.185   21.468  4.193  0.068 
 C41 #7     N2 #3       4.099   -0.067    0.059   -0.127  -22.333  4.055  0.068 
 N5 #8      N1 #1       3.605   -0.070    0.103   -0.173    7.562  3.708  0.072 
 N5 #8      C2 #2       4.081   -0.064    0.050   -0.114  -38.422  3.995  0.065 
 N5 #8      N3 #4       3.675   -0.072    0.089   -0.161   25.703  3.735  0.072 
 N5 #8      N4 #6       2.867    1.092    2.005   -0.913   47.645  3.816  0.072 
 C6 #9      N1 #1       4.053   -0.063    0.050   -0.113   -2.412  3.975  0.064 
 C6 #9      C4 #5       3.647    0.043    0.379   -0.336    4.599  4.193  0.068 
 C6 #9      N4 #6       4.222   -0.064    0.040   -0.104  -11.649  4.055  0.068 
 C61 #10    C41 #7      3.687   -0.023    0.232   -0.256    2.965  4.075  0.067 
 C7 #11     N1 #1       3.554   -0.008    0.259   -0.266   -2.060  3.975  0.064 
 C7 #11     C2 #2       4.652   -0.051    0.018   -0.069    9.067  4.193  0.068 
 C7 #11     C4 #5       4.112   -0.067    0.087   -0.154    5.447  4.193  0.068 
 C7 #11     C41 #7      2.716    5.187    7.406   -2.220    4.648  4.193  0.068 
 C71 #12    C41 #7      4.217   -0.064    0.043   -0.106    3.462  4.075  0.067 
 C71 #12    N5 #8       3.778   -0.068    0.085   -0.154   -5.788  3.843  0.069 
 C71 #12    C61 #10     2.992    0.888    1.692   -0.804    1.686  3.938  0.068 
 N8 #13     C2 #2       3.553    0.000    0.280   -0.281  -33.040  3.995  0.065 
 N8 #13     N3 #4       4.114   -0.056    0.021   -0.077   30.658  3.735  0.072 
 N8 #13     C4 #5       3.635   -0.029    0.213   -0.242  -17.179  3.995  0.065 
 N8 #13     N5 #8       2.801    1.128    2.059   -0.931   33.584  3.735  0.072 
 N8 #13     C61 #10     3.789   -0.069    0.082   -0.151   -5.772  3.843  0.069 
 C81 #14    N2 #3       3.567    0.019    0.332   -0.313  -41.583  4.055  0.068 
 C81 #14    N3 #4       2.756    2.699    4.133   -1.435  -36.921  3.995  0.065 
 C81 #14    N4 #6       3.662   -0.022    0.242   -0.264  -40.516  4.055  0.068 
 C81 #14    C6 #9       2.718    5.151    7.360   -2.209   10.052  4.193  0.068 
 C81 #14    C61 #10     4.218   -0.063    0.043   -0.106    7.492  4.075  0.067 
 C81 #14    C71 #12     3.686   -0.023    0.233   -0.256    6.419  4.075  0.067 
 H1 #15     N2 #3       2.524   -0.017    0.025   -0.042  -39.803  2.602  0.017 
 H1 #15     C4 #5       3.664   -0.027    0.012   -0.039   16.751  3.403  0.031 
 H1 #15     C41 #7      3.264   -0.029    0.053   -0.082   10.646  3.403  0.031 
 H1 #15     N8 #13      2.486   -0.018    0.023   -0.041  -27.828  2.540  0.018 
 H21 #16    N1 #1       2.619    0.098    0.335   -0.237   -6.682  3.146  0.036 
 H21 #16    H1 #15      2.486   -0.019    0.041   -0.060   23.941  2.614  0.022 
 H22 #17    N1 #1       3.173   -0.036    0.032   -0.068   -5.533  3.146  0.036 
 H22 #17    N3 #4       2.372   -0.014    0.042   -0.056  -25.498  2.540  0.018 
 H22 #17    C4 #5       3.712   -0.025    0.010   -0.035   14.477  3.403  0.031 
 H41 #18    N3 #4       2.397   -0.015    0.037   -0.052  -25.241  2.540  0.018 
 H41 #18    C41 #7      3.291   -0.030    0.048   -0.078    9.244  3.403  0.031 
 H42 #19    C41 #7      2.641    0.303    0.628   -0.324   11.478  3.403  0.031 
 H42 #19    N5 #8       2.638   -0.017    0.011   -0.028  -30.635  2.540  0.018 
 H61 #20    N5 #8       3.155   -0.017    0.098   -0.114    0.000  3.450  0.032 
 H61 #20    C7 #11      2.858    0.361    0.668   -0.308    0.000  3.793  0.025 
 H61 #20    C71 #12     2.970    0.092    0.288   -0.196    0.000  3.599  0.028 
 H62 #21    C41 #7      3.862   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H62 #21    N5 #8       2.505    0.747    1.254   -0.507    0.000  3.450  0.032 
 H62 #21    C7 #11      3.433   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H63 #22    N5 #8       3.156   -0.017    0.098   -0.114    0.000  3.450  0.032 
 H63 #22    C7 #11      2.857    0.361    0.669   -0.308    0.000  3.793  0.025 
 H63 #22    C71 #12     2.970    0.092    0.288   -0.196    0.000  3.599  0.028 
 H71 #23    C6 #9       3.430   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H71 #23    N8 #13      2.507    0.737    1.240   -0.503    0.000  3.450  0.032 
 H71 #23    C81 #14     3.864   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H72 #24    C6 #9       2.851    0.372    0.684   -0.312    0.000  3.793  0.025 
 H72 #24    C61 #10     2.969    0.093    0.289   -0.196    0.000  3.599  0.028 
 H72 #24    N8 #13      3.160   -0.017    0.096   -0.113    0.000  3.450  0.032 
 H72 #24    H61 #20     2.547    0.025    0.142   -0.117    0.000  2.970  0.022 
 H72 #24    H63 #22     3.112   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H73 #25    C6 #9       2.851    0.372    0.684   -0.312    0.000  3.793  0.025 
 H73 #25    C61 #10     2.968    0.093    0.290   -0.196    0.000  3.599  0.028 
 H73 #25    N8 #13      3.160   -0.017    0.096   -0.113    0.000  3.450  0.032 
 H73 #25    H61 #20     3.111   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H73 #25    H63 #22     2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: ARGIND11
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        41    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6        57    H1 #7        23    H3 #8         5
 H4 #9        23    H6 #10        5    H7 #11        5    H9 #12        5
 H10 #13       5    H12 #14       5    H13 #15       5    H14 #16      36
 H15 #17      36    H16 #18      36    H17 #19      36    H18 #20      36
 N1 #21        8    N2 #22       56    N3 #23       56    N4 #24       56
 O1 #25       32    O3 #26       32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CO2M   C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CGD+   H1 #7       HNR    H3 #8       HC  
 H4 #9       HNR    H6 #10      HC     H7 #11      HC     H9 #12      HC  
 H10 #13     HC     H12 #14     HC     H13 #15     HC     H14 #16     HGD+
 H15 #17     HGD+   H16 #18     HGD+   H17 #19     HGD+   H18 #20     HGD+
 N1 #21      NR     N2 #22      NGD+   N3 #23      NGD+   N4 #24      NGD+
 O1 #25      O2CM   O3 #26      O2CM
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.906    C2 #2      0.164    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.328    C6 #6      1.200    H1 #7      0.360    H3 #8      0.000
 H4 #9      0.360    H6 #10     0.000    H7 #11     0.000    H9 #12     0.000
 H10 #13    0.000    H12 #14    0.000    H13 #15    0.000    H14 #16    0.450
 H15 #17    0.450    H16 #18    0.450    H17 #19    0.450    H18 #20    0.450
 N1 #21    -0.990    N2 #22    -0.967    N3 #23    -0.844    N4 #24    -0.967
 O1 #25    -0.900    O3 #26    -0.900
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    H1 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H6 #10     0.000    H7 #11     0.000    H9 #12     0.000
 H10 #13    0.000    H12 #14    0.000    H13 #15    0.000    H14 #16    0.000
 H15 #17    0.000    H16 #18    0.000    H17 #19    0.000    H18 #20    0.000
 N1 #21     0.000    N2 #22     0.333    N3 #23     0.333    N4 #24     0.333
 O1 #25    -0.500    O3 #26    -0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -207.43598
 
 Bond Stretching          4.94200
 Angle Bending           10.43857
 Out-of-Plane Bending     2.26718
 Stretch-Bend             0.25072
 Bond Torsion
     Rotatable Bonds     -2.46749
     Ring Bonds           0.00000
     Total Torsion       -2.46749
 Nonbonded
     vdW Repulsion       50.73977
     vdW Attraction     -29.11016
     Net vdW             21.62961
 Electrostatic         -244.49658
 
     RMS gradient =  2.34E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         41    1     0      1.554    1.510    0.044     0.495     3.830
 C1 #1      O1 #25        41   32     0      1.281    1.261    0.020     0.283     9.756
 C1 #1      O3 #26        41   32     0      1.259    1.261   -0.002     0.003     9.756
 C2 #2      C3 #3          1    1     0      1.539    1.508    0.031     0.271     4.258
 C2 #2      H3 #8          1    5     0      1.097    1.093    0.004     0.004     4.766
 C2 #2      N1 #21         1    8     0      1.491    1.451    0.040     0.547     5.084
 C3 #3      C4 #4          1    1     0      1.544    1.508    0.036     0.371     4.258
 C3 #3      H6 #10         1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #3      H7 #11         1    5     0      1.099    1.093    0.006     0.013     4.766
 C4 #4      C5 #5          1    1     0      1.534    1.508    0.026     0.190     4.258
 C4 #4      H9 #12         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #4      H10 #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H12 #14        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H13 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      N3 #23         1   56     0      1.457    1.453    0.004     0.005     4.166
 C6 #6      N2 #22        57   56     0      1.337    1.383   -0.046     0.680     4.137
 C6 #6      N3 #23        57   56     0      1.337    1.383   -0.046     0.700     4.137
 C6 #6      N4 #24        57   56     0      1.332    1.383   -0.051     0.876     4.137
 H1 #7      N1 #21        23    8     0      1.029    1.019    0.010     0.046     6.490
 H4 #9      N1 #21        23    8     0      1.023    1.019    0.004     0.007     6.490
 H14 #16    N3 #23        36   56     0      1.032    1.017    0.015     0.109     6.490
 H15 #17    N2 #22        36   56     0      1.007    1.017   -0.010     0.049     6.490
 H16 #18    N2 #22        36   56     0      1.007    1.017   -0.010     0.045     6.490
 H17 #19    N4 #24        36   56     0      1.035    1.017    0.018     0.151     6.490
 H18 #20    N4 #24        36   56     0      1.004    1.017   -0.013     0.082     6.490

      TOTAL BOND STRAIN ENERGY =     4.9420


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.498    114.689      0.809      0.017      1.209
 C2   C1 #1      O3     1   41   32    0     117.768    114.689      3.079      0.246      1.209
 O1   C1 #1      O3    32   41   32    0     126.022    130.600     -4.578      0.560      1.181
 C1   C2 #2      C3    41    1    1    0     110.957     98.422     12.535      1.037      0.330
 C1   C2 #2      H3    41    1    5    0     107.850    108.904     -1.054      0.013      0.525
 C1   C2 #2      N1    41    1    8    0     110.183    103.868      6.315      1.031      1.234
 C3   C2 #2      H3     1    1    5    0     108.681    110.549     -1.868      0.049      0.636
 C3   C2 #2      N1     1    1    8    0     111.252    108.290      2.962      0.146      0.777
 H3   C2 #2      N1     5    1    8    0     107.791    110.297     -2.506      0.091      0.653
 C2   C3 #3      C4     1    1    1    0     118.020    109.608      8.412      1.243      0.851
 C2   C3 #3      H6     1    1    5    0     109.543    110.549     -1.006      0.014      0.636
 C2   C3 #3      H7     1    1    5    0     106.780    110.549     -3.769      0.203      0.636
 C4   C3 #3      H6     1    1    5    0     109.261    110.549     -1.288      0.023      0.636
 C4   C3 #3      H7     1    1    5    0     106.851    110.549     -3.698      0.196      0.636
 H6   C3 #3      H7     5    1    5    0     105.637    108.836     -3.199      0.118      0.516
 C3   C4 #4      C5     1    1    1    0     115.022    109.608      5.414      0.526      0.851
 C3   C4 #4      H9     1    1    5    0     106.951    110.549     -3.598      0.185      0.636
 C3   C4 #4      H10    1    1    5    0     111.253    110.549      0.704      0.007      0.636
 C5   C4 #4      H9     1    1    5    0     106.579    110.549     -3.970      0.226      0.636
 C5   C4 #4      H10    1    1    5    0     110.194    110.549     -0.355      0.002      0.636
 H9   C4 #4      H10    5    1    5    0     106.308    108.836     -2.528      0.074      0.516
 C4   C5 #5      H12    1    1    5    0     109.483    110.549     -1.066      0.016      0.636
 C4   C5 #5      H13    1    1    5    0     109.273    110.549     -1.276      0.023      0.636
 C4   C5 #5      N3     1    1   56    0     111.822    110.371      1.451      0.055      1.199
 H12  C5 #5      H13    5    1    5    0     108.868    108.836      0.032      0.000      0.516
 H12  C5 #5      N3     5    1   56    0     110.057    108.223      1.834      0.059      0.814
 H13  C5 #5      N3     5    1   56    0     107.269    108.223     -0.954      0.016      0.814
 N2   C6 #6      N3    56   57   56    0     121.930    120.010      1.920      0.107      1.342
 N2   C6 #6      N4    56   57   56    0     119.005    120.010     -1.005      0.030      1.342
 N3   C6 #6      N4    56   57   56    0     119.054    120.010     -0.956      0.027      1.342
 C2   N1 #21     H1     1    8   23    0     105.075    109.062     -3.987      0.273      0.763
 C2   N1 #21     H4     1    8   23    0     106.625    109.062     -2.437      0.101      0.763
 H1   N1 #21     H4    23    8   23    0     101.552    105.998     -4.446      0.266      0.595
 C6   N2 #22     H15   57   56   36    0     120.199    120.649     -0.450      0.003      0.646
 C6   N2 #22     H16   57   56   36    0     120.208    120.649     -0.441      0.003      0.646
 H15  N2 #22     H16   36   56   36    0     119.384    117.534      1.850      0.033      0.450
 C5   N3 #23     C6     1   56   57    0     126.887    119.267      7.620      0.933      0.774
 C5   N3 #23     H14    1   56   36    0     118.261    123.585     -5.324      0.304      0.472
 C6   N3 #23     H14   57   56   36    0     111.089    120.649     -9.560      1.381      0.646
 C6   N4 #24     H17   57   56   36    0     113.764    120.649     -6.885      0.703      0.646
 C6   N4 #24     H18   57   56   36    0     123.010    120.649      2.361      0.078      0.646
 H17  N4 #24     H18   36   56   36    0     116.135    117.534     -1.399      0.019      0.450

     TOTAL ANGLE STRAIN ENERGY =    10.4386


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.498      0.809      0.044      0.045      0.503
 O1   C1 #1      C2    32   41    1    0     115.498      0.809      0.020      0.039      0.943
 C2   C1 #1      O3     1   41   32    0     117.768      3.079      0.044      0.172      0.503
 O3   C1 #1      C2    32   41    1    0     117.768      3.079     -0.002     -0.016      0.943
 O1   C1 #1      O3    32   41   32    0     126.022     -4.578      0.020     -0.154      0.652
 O3   C1 #1      O1    32   41   32    0     126.022     -4.578     -0.002      0.017      0.652
 C1   C2 #2      C3    41    1    1    0     110.957     12.535      0.044      0.071      0.051
 C3   C2 #2      C1     1    1   41    0     110.957     12.535      0.031      0.118      0.122
 C1   C2 #2      H3    41    1    5    0     107.850     -1.054      0.044     -0.014      0.118
 H3   C2 #2      C1     5    1   41    0     107.850     -1.054      0.004     -0.001      0.093
 C1   C2 #2      N1    41    1    8    0     110.183      6.315      0.044      0.211      0.300
 N1   C2 #2      C1     8    1   41    0     110.183      6.315      0.040      0.191      0.300
 C3   C2 #2      H3     1    1    5    0     108.681     -1.868      0.031     -0.033      0.227
 H3   C2 #2      C3     5    1    1    0     108.681     -1.868      0.004     -0.001      0.070
 C3   C2 #2      N1     1    1    8    0     111.252      2.962      0.031      0.031      0.136
 N1   C2 #2      C3     8    1    1    0     111.252      2.962      0.040      0.084      0.282
 H3   C2 #2      N1     5    1    8    0     107.791     -2.506      0.004     -0.001      0.027
 N1   C2 #2      H3     8    1    5    0     107.791     -2.506      0.040     -0.091      0.358
 C2   C3 #3      C4     1    1    1    0     118.020      8.412      0.031      0.133      0.206
 C4   C3 #3      C2     1    1    1    0     118.020      8.412      0.036      0.157      0.206
 C2   C3 #3      H6     1    1    5    0     109.543     -1.006      0.031     -0.018      0.227
 H6   C3 #3      C2     5    1    1    0     109.543     -1.006      0.004     -0.001      0.070
 C2   C3 #3      H7     1    1    5    0     106.780     -3.769      0.031     -0.066      0.227
 H7   C3 #3      C2     5    1    1    0     106.780     -3.769      0.006     -0.004      0.070
 C4   C3 #3      H6     1    1    5    0     109.261     -1.288      0.036     -0.026      0.227
 H6   C3 #3      C4     5    1    1    0     109.261     -1.288      0.004     -0.001      0.070
 C4   C3 #3      H7     1    1    5    0     106.851     -3.698      0.036     -0.076      0.227
 H7   C3 #3      C4     5    1    1    0     106.851     -3.698      0.006     -0.004      0.070
 H6   C3 #3      H7     5    1    5    0     105.637     -3.199      0.004     -0.004      0.115
 H7   C3 #3      H6     5    1    5    0     105.637     -3.199      0.006     -0.006      0.115
 C3   C4 #4      C5     1    1    1    0     115.022      5.414      0.036      0.101      0.206
 C5   C4 #4      C3     1    1    1    0     115.022      5.414      0.026      0.072      0.206
 C3   C4 #4      H9     1    1    5    0     106.951     -3.598      0.036     -0.074      0.227
 H9   C4 #4      C3     5    1    1    0     106.951     -3.598      0.005     -0.003      0.070
 C3   C4 #4      H10    1    1    5    0     111.253      0.704      0.036      0.014      0.227
 H10  C4 #4      C3     5    1    1    0     111.253      0.704      0.002      0.000      0.070
 C5   C4 #4      H9     1    1    5    0     106.579     -3.970      0.026     -0.058      0.227
 H9   C4 #4      C5     5    1    1    0     106.579     -3.970      0.005     -0.003      0.070
 C5   C4 #4      H10    1    1    5    0     110.194     -0.355      0.026     -0.005      0.227
 H10  C4 #4      C5     5    1    1    0     110.194     -0.355      0.002      0.000      0.070
 H9   C4 #4      H10    5    1    5    0     106.308     -2.528      0.005     -0.004      0.115
 H10  C4 #4      H9     5    1    5    0     106.308     -2.528      0.002     -0.001      0.115
 C4   C5 #5      H12    1    1    5    0     109.483     -1.066      0.026     -0.016      0.227
 H12  C5 #5      C4     5    1    1    0     109.483     -1.066      0.002      0.000      0.070
 C4   C5 #5      H13    1    1    5    0     109.273     -1.276      0.026     -0.019      0.227
 H13  C5 #5      C4     5    1    1    0     109.273     -1.276      0.002      0.000      0.070
 C4   C5 #5      N3     1    1   56    0     111.822      1.451      0.026      0.024      0.262
 N3   C5 #5      C4    56    1    1    0     111.822      1.451      0.004      0.007      0.451
 H12  C5 #5      H13    5    1    5    0     108.868      0.032      0.002      0.000      0.115
 H13  C5 #5      H12    5    1    5    0     108.868      0.032      0.002      0.000      0.115
 H12  C5 #5      N3     5    1   56    0     110.057      1.834      0.002      0.000      0.031
 N3   C5 #5      H12   56    1    5    0     110.057      1.834      0.004      0.008      0.384
 H13  C5 #5      N3     5    1   56    0     107.269     -0.954      0.002      0.000      0.031
 N3   C5 #5      H13   56    1    5    0     107.269     -0.954      0.004     -0.004      0.384
 N2   C6 #6      N3    56   57   56    0     121.930      1.920     -0.046     -0.095      0.431
 N3   C6 #6      N2    56   57   56    0     121.930      1.920     -0.046     -0.096      0.431
 N2   C6 #6      N4    56   57   56    0     119.005     -1.005     -0.046      0.050      0.431
 N4   C6 #6      N2    56   57   56    0     119.005     -1.005     -0.051      0.056      0.431
 N3   C6 #6      N4    56   57   56    0     119.054     -0.956     -0.046      0.048      0.431
 N4   C6 #6      N3    56   57   56    0     119.054     -0.956     -0.051      0.053      0.431
 C2   N1 #21     H1     1    8   23    0     105.075     -3.987      0.040     -0.124      0.309
 H1   N1 #21     C2    23    8    1    0     105.075     -3.987      0.010     -0.014      0.135
 C2   N1 #21     H4     1    8   23    0     106.625     -2.437      0.040     -0.076      0.309
 H4   N1 #21     C2    23    8    1    0     106.625     -2.437      0.004     -0.003      0.135
 H1   N1 #21     H4    23    8   23    0     101.552     -4.446      0.010     -0.021      0.190
 H4   N1 #21     H1    23    8   23    0     101.552     -4.446      0.004     -0.008      0.190
 C6   N2 #22     H15   57   56   36    0     120.199     -0.450     -0.046      0.004      0.068
 H15  N2 #22     C6    36   56   57    0     120.199     -0.450     -0.010      0.001      0.108
 C6   N2 #22     H16   57   56   36    0     120.208     -0.441     -0.046      0.003      0.068
 H16  N2 #22     C6    36   56   57    0     120.208     -0.441     -0.010      0.001      0.108
 H15  N2 #22     H16   36   56   36    0     119.384      1.850     -0.010     -0.005      0.101
 H16  N2 #22     H15   36   56   36    0     119.384      1.850     -0.010     -0.005      0.101
 C5   N3 #23     C6     1   56   57    0     126.887      7.620      0.004      0.002      0.026
 C6   N3 #23     C5    57   56    1    0     126.887      7.620     -0.046     -0.342      0.386
 C5   N3 #23     H14    1   56   36    0     118.261     -5.324      0.004     -0.012      0.211
 H14  N3 #23     C5    36   56    1    0     118.261     -5.324      0.015      0.008     -0.040
 C6   N3 #23     H14   57   56   36    0     111.089     -9.560     -0.046      0.076      0.068
 H14  N3 #23     C6    36   56   57    0     111.089     -9.560      0.015     -0.040      0.108
 C6   N4 #24     H17   57   56   36    0     113.764     -6.885     -0.051      0.061      0.068
 H17  N4 #24     C6    36   56   57    0     113.764     -6.885      0.018     -0.034      0.108
 C6   N4 #24     H18   57   56   36    0     123.010      2.361     -0.051     -0.021      0.068
 H18  N4 #24     C6    36   56   57    0     123.010      2.361     -0.013     -0.008      0.108
 H17  N4 #24     H18   36   56   36    0     116.135     -1.399      0.018     -0.006      0.101
 H18  N4 #24     H17   36   56   36    0     116.135     -1.399     -0.013      0.005      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2507


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O3 #26         1 41 32 32         8.022       0.251      0.178
 C2   C1   O3   O1 #25         1 41 32 32        -8.184       0.261      0.178
 O1   C1   O3   C2 #2         32 41 32  1         8.960       0.313      0.178
 N2   C6   N3   N4 #24        56 57 56 56         1.074       0.004      0.158
 N2   C6   N4   N3 #23        56 57 56 56        -1.042       0.004      0.158
 N3   C6   N4   N2 #22        56 57 56 56         1.043       0.004      0.158
 C2   N1   H1   H4 #9          1  8 23 23        66.206       0.000      0.000
 C2   N1   H4   H1 #7          1  8 23 23       -67.228       0.000      0.000
 H1   N1   H4   C2 #2         23  8 23  1        64.393       0.000      0.000
 C6   N2   H15  H16 #18       57 56 36 36         4.567       0.009      0.020
 C6   N2   H16  H15 #17       57 56 36 36        -4.568       0.009      0.020
 H15  N2   H16  C6 #6         36 56 36 57         4.530       0.009      0.020
 C5   N3   C6   H14 #16        1 56 57 36        20.917       0.192      0.020
 C5   N3   H14  C6 #6          1 56 36 57       -18.917       0.157      0.020
 C6   N3   H14  C5 #5         57 56 36  1        17.821       0.139      0.020
 C6   N4   H17  H18 #20       57 56 36 36       -25.336       0.281      0.020
 C6   N4   H18  H17 #19       57 56 36 36        27.842       0.340      0.020
 H17  N4   H18  C6 #6         36 56 36 57       -25.865       0.293      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     2.2672


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       41   1   1   1     0     -67.621     0.012   0.000   0.000   0.300
 C1   C2 #2      C3 #3      H6       41   1   1   5     0      58.212     0.000   0.000   0.000  -0.141
 C1   C2 #2      C3 #3      H7       41   1   1   5     0     172.151    -0.006   0.000   0.000  -0.141
 C1   C2 #2      N1 #21     H1       41   1   8  23     0      34.506     0.095   0.000  -0.300   0.500
 C1   C2 #2      N1 #21     H4       41   1   8  23     0     -72.764    -0.220   0.000  -0.300   0.500
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      90.213     0.900   0.103   0.681   0.332
 C2   C3 #3      C4 #4      H9        1   1   1   5     0    -151.657     0.017   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      H10       1   1   1   5     0     -35.966     0.452   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      O1        1   1  41  32     0      99.843     1.226   0.000   1.263   0.000
 C3   C2 #2      C1 #1      O3        1   1  41  32     0     -71.083     1.130   0.000   1.263   0.000
 C3   C2 #2      N1 #21     H1        1   1   8  23     0     -88.986     0.238  -0.428   0.323   0.280
 C3   C2 #2      N1 #21     H4        1   1   8  23     0     163.744     0.064  -0.428   0.323   0.280
 C3   C4 #4      C5 #5      H12       1   1   1   5     0      48.390     0.203   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      H13       1   1   1   5     0     167.540     0.005   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      N3        1   1   1  56     0     -73.854     0.038   0.000   0.000   0.300
 C4   C3 #3      C2 #2      H3        1   1   1   5     0     173.955     0.001   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      N1        1   1   1   8     0      55.429    -1.160  -1.420  -0.092   1.101
 C4   C5 #5      N3 #23     C6        1   1  56  57     0     142.376    -0.084  -0.870   0.775  -0.406
 C4   C5 #5      N3 #23     H14       1   1  56  36     0     -13.712     0.887   0.875   0.668  -0.015
 C5   C4 #4      C3 #3      H6        1   1   1   5     0     -35.756     0.456   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H7        1   1   1   5     0    -149.596     0.017   0.639  -0.630   0.264
 C5   N3 #23     C6 #6      N2        1  56  57  56     0      19.713     0.662   0.000   6.886  -0.161
 C5   N3 #23     C6 #6      N4        1  56  57  56     0    -161.516     0.657   0.000   6.886  -0.161
 C6   N3 #23     C5 #5      H12      57  56   1   5     0      20.461     0.477   0.952  -0.715  -0.483
 C6   N3 #23     C5 #5      H13      57  56   1   5     0     -97.835    -0.628   0.952  -0.715  -0.483
 H1   N1 #21     C2 #2      H3       23   8   1   5     0     151.954     0.054  -0.152  -0.440   0.357
 H3   C2 #2      C1 #1      O1        5   1  41  32     0    -141.232    -0.076   0.000   0.000  -0.106
 H3   C2 #2      C1 #1      O3        5   1  41  32     0      47.842    -0.010   0.000   0.000  -0.106
 H3   C2 #2      C3 #3      H6        5   1   1   5     0     -60.212    -0.831   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H7        5   1   1   5     0      53.727    -0.666   0.284  -1.386   0.314
 H3   C2 #2      N1 #21     H4        5   1   8  23     0      44.684    -0.293  -0.152  -0.440   0.357
 H6   C3 #3      C2 #2      N1        5   1   1   8     0    -178.738     0.000  -0.744  -1.235   0.337
 H6   C3 #3      C4 #4      H9        5   1   1   5     0      82.373    -1.105   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H10       5   1   1   5     0    -161.936    -0.061   0.284  -1.386   0.314
 H7   C3 #3      C2 #2      N1        5   1   1   8     0     -64.799    -1.536  -0.744  -1.235   0.337
 H7   C3 #3      C4 #4      H9        5   1   1   5     0     -31.466     0.030   0.284  -1.386   0.314
 H7   C3 #3      C4 #4      H10       5   1   1   5     0      84.225    -1.105   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      H12       5   1   1   5     0     -69.948    -1.012   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      H13       5   1   1   5     0      49.202    -0.535   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      N3        5   1   1  56     0     167.808     0.032   0.000   0.000   0.324
 H10  C4 #4      C5 #5      H12       5   1   1   5     0     175.112    -0.004   0.284  -1.386   0.314
 H10  C4 #4      C5 #5      H13       5   1   1   5     0     -65.738    -0.945   0.284  -1.386   0.314
 H10  C4 #4      C5 #5      N3        5   1   1  56     0      52.867     0.011   0.000   0.000   0.324
 H12  C5 #5      N3 #23     H14       5   1  56  36     0    -135.627    -0.757  -0.958  -0.629  -0.372
 H13  C5 #5      N3 #23     H14       5   1  56  36     0     106.077    -1.252  -0.958  -0.629  -0.372
 H14  N3 #23     C6 #6      N2       36  56  57  56     0     177.215     0.012   0.000   4.688   0.107
 H14  N3 #23     C6 #6      N4       36  56  57  56     0      -4.013     0.129   0.000   4.688   0.107
 H15  N2 #22     C6 #6      N3       36  56  57  56     0      -0.968     0.108   0.000   4.688   0.107
 H15  N2 #22     C6 #6      N4       36  56  57  56     0    -179.740     0.000   0.000   4.688   0.107
 H16  N2 #22     C6 #6      N3       36  56  57  56     0    -175.682     0.028   0.000   4.688   0.107
 H16  N2 #22     C6 #6      N4       36  56  57  56     0       5.547     0.149   0.000   4.688   0.107
 H17  N4 #24     C6 #6      N2       36  56  57  56     0    -161.535     0.493   0.000   4.688   0.107
 H17  N4 #24     C6 #6      N3       36  56  57  56     0      19.657     0.612   0.000   4.688   0.107
 H18  N4 #24     C6 #6      N2       36  56  57  56     0     -12.219     0.306   0.000   4.688   0.107
 H18  N4 #24     C6 #6      N3       36  56  57  56     0     168.974     0.180   0.000   4.688   0.107
 N1   C2 #2      C1 #1      O1        8   1  41  32     0     -23.821     0.098   0.000   0.600   0.000
 N1   C2 #2      C1 #1      O3        8   1  41  32     0     165.253     0.039   0.000   0.600   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.4675


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -225.334    21.630    50.740   -29.110  -244.497    -2.467

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.226    0.290    0.804   -0.514    0.000  3.961  0.068 
 C5 #5      C1 #1       3.421    0.060    0.413   -0.352   28.399  3.961  0.068 
 C5 #5      C2 #2       3.506   -0.002    0.287   -0.289    3.763  3.938  0.068 
 C6 #6      C1 #1       3.150    0.404    0.981   -0.577  112.836  3.938  0.068 
 C6 #6      C2 #2       4.230   -0.057    0.025   -0.081   15.269  3.914  0.068 
 C6 #6      C3 #3       4.118   -0.062    0.035   -0.097    0.000  3.914  0.068 
 C6 #6      C4 #4       3.686   -0.056    0.145   -0.201    0.000  3.914  0.068 
 H1 #7      C1 #1       2.448    0.584    1.036   -0.451   32.515  3.299  0.033 
 H1 #7      C3 #3       2.891    0.006    0.155   -0.149    0.000  3.276  0.033 
 H1 #7      C4 #4       3.017   -0.020    0.093   -0.113    0.000  3.276  0.033 
 H3 #8      C4 #4       3.549   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H3 #8      H1 #7       2.880   -0.020    0.014   -0.035    0.000  2.792  0.021 
 H4 #9      C1 #1       2.761    0.078    0.286   -0.208   28.896  3.299  0.033 
 H4 #9      C3 #3       3.346   -0.032    0.025   -0.058    0.000  3.276  0.033 
 H4 #9      H3 #8       2.255    0.106    0.275   -0.169    0.000  2.792  0.021 
 H6 #10     C1 #1       2.767    0.348    0.669   -0.321    0.000  3.633  0.027 
 H6 #10     C5 #5       2.682    0.475    0.851   -0.377    0.000  3.599  0.028 
 H6 #10     H3 #8       2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H7 #11     C1 #1       3.472   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H7 #11     C5 #5       3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H7 #11     H3 #8       2.401    0.106    0.278   -0.172    0.000  2.970  0.022 
 H9 #12     C2 #2       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H9 #12     H6 #10      2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H9 #12     H7 #11      2.256    0.283    0.539   -0.256    0.000  2.970  0.022 
 H10 #13    C1 #1       3.370   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H10 #13    C2 #2       2.782    0.288    0.586   -0.298    0.000  3.599  0.028 
 H10 #13    H1 #7       2.376    0.032    0.152   -0.121    0.000  2.792  0.021 
 H10 #13    H6 #10      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #13    H7 #11      2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H12 #14    C1 #1       3.704   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H12 #14    C2 #2       3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H12 #14    C3 #3       2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H12 #14    C6 #6       2.662    0.472    0.853   -0.380    0.000  3.563  0.029 
 H12 #14    H6 #10      2.399    0.108    0.280   -0.172    0.000  2.970  0.022 
 H12 #14    H9 #12      2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 H12 #14    H10 #13     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #15    C3 #3       3.513   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H13 #15    C6 #6       3.037    0.041    0.204   -0.163    0.000  3.563  0.029 
 H13 #15    H9 #12      2.373    0.131    0.316   -0.185    0.000  2.970  0.022 
 H13 #15    H10 #13     2.533    0.030    0.152   -0.121    0.000  2.970  0.022 
 H14 #16    C1 #1       2.301    1.202    1.872   -0.670   57.580  3.299  0.033 
 H14 #16    C2 #2       3.017   -0.020    0.093   -0.113    7.991  3.276  0.033 
 H14 #16    C3 #3       3.138   -0.031    0.057   -0.088    0.000  3.276  0.033 
 H14 #16    C4 #4       2.583    0.251    0.560   -0.309    0.000  3.276  0.033 
 H14 #16    H1 #7       2.670   -0.021    0.016   -0.038   19.776  2.614  0.022 
 H14 #16    H10 #13     2.440    0.010    0.112   -0.102    0.000  2.792  0.021 
 H14 #16    H12 #14     2.934   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H14 #16    H13 #15     2.758   -0.021    0.025   -0.046    0.000  2.792  0.021 
 H15 #17    C5 #5       2.645    0.167    0.432   -0.265   18.163  3.276  0.033 
 H15 #17    H12 #14     2.167    0.203    0.422   -0.218    0.000  2.792  0.021 
 H15 #17    H13 #15     2.839   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H17 #19    C1 #1       2.482    0.490    0.903   -0.414   53.472  3.299  0.033 
 H17 #19    H14 #16     2.055    0.170    0.376   -0.205   31.940  2.614  0.022 
 H18 #20    H16 #18     2.352   -0.005    0.080   -0.086   27.992  2.614  0.022 
 N1 #21     C4 #4       3.083    0.704    1.440   -0.736    0.000  3.984  0.070 
 N1 #21     C5 #5       4.175   -0.065    0.038   -0.103  -25.493  3.984  0.070 
 N1 #21     H6 #10      3.444   -0.022    0.061   -0.084    0.000  3.667  0.028 
 N1 #21     H7 #11      2.745    0.442    0.804   -0.361    0.000  3.667  0.028 
 N1 #21     H9 #12      3.849   -0.026    0.015   -0.040    0.000  3.667  0.028 
 N1 #21     H10 #13     2.671    0.622    1.052   -0.430    0.000  3.667  0.028 
 N2 #22     C1 #1       4.199   -0.054    0.022   -0.076  -68.440  3.846  0.068 
 N2 #22     C4 #4       4.349   -0.046    0.013   -0.058    0.000  3.819  0.068 
 N2 #22     C5 #5       2.945    0.723    1.457   -0.735  -26.331  3.819  0.068 
 N2 #22     H12 #14     2.671    0.274    0.592   -0.319    0.000  3.409  0.033 
 N2 #22     H13 #15     3.304   -0.032    0.049   -0.080    0.000  3.409  0.033 
 N2 #22     H14 #16     3.199   -0.035    0.029   -0.064  -33.343  3.146  0.036 
 N2 #22     H17 #19     3.180   -0.036    0.031   -0.067  -33.538  3.146  0.036 
 N2 #22     H18 #20     2.557    0.161    0.438   -0.277  -41.560  3.146  0.036 
 N3 #23     C1 #1       2.793    1.575    2.645   -1.070  -89.340  3.846  0.068 
 N3 #23     C2 #2       3.471   -0.029    0.226   -0.255  -13.060  3.819  0.068 
 N3 #23     C3 #3       3.190    0.169    0.609   -0.439    0.000  3.819  0.068 
 N3 #23     H6 #10      3.322   -0.032    0.046   -0.078    0.000  3.409  0.033 
 N3 #23     H9 #12      3.380   -0.033    0.037   -0.069    0.000  3.409  0.033 
 N3 #23     H10 #13     2.688    0.248    0.554   -0.306    0.000  3.409  0.033 
 N3 #23     H15 #17     2.564    0.152    0.424   -0.272  -36.191  3.146  0.036 
 N3 #23     H16 #18     3.244   -0.035    0.024   -0.059  -28.726  3.146  0.036 
 N3 #23     H17 #19     2.435    0.363    0.742   -0.379  -38.082  3.146  0.036 
 N3 #23     H18 #20     3.224   -0.035    0.026   -0.061  -28.901  3.146  0.036 
 N3 #23     N1 #21      4.072   -0.064    0.036   -0.100   67.336  3.872  0.069 
 N4 #24     C1 #1       3.120    0.312    0.839   -0.526  -91.742  3.846  0.068 
 N4 #24     C5 #5       3.668   -0.064    0.114   -0.178  -21.212  3.819  0.068 
 N4 #24     H14 #16     2.365    0.546    1.003   -0.457  -44.869  3.146  0.036 
 N4 #24     H15 #17     3.215   -0.035    0.027   -0.062  -33.180  3.146  0.036 
 N4 #24     H16 #18     2.509    0.226    0.539   -0.313  -42.337  3.146  0.036 
 O1 #25     C3 #3       3.321    0.030    0.360   -0.329    0.000  3.795  0.069 
 O1 #25     C4 #4       3.487   -0.040    0.199   -0.240    0.000  3.795  0.069 
 O1 #25     C5 #5       3.515   -0.047    0.181   -0.227  -27.461  3.795  0.069 
 O1 #25     C6 #6       2.912    0.712    1.450   -0.739 -121.064  3.767  0.070 
 O1 #25     H1 #7       2.134    0.023    0.126   -0.103  -49.256  2.494  0.019 
 O1 #25     H3 #8       3.205   -0.031    0.064   -0.095    0.000  3.368  0.034 
 O1 #25     H10 #13     3.295   -0.034    0.045   -0.079    0.000  3.368  0.034 
 O1 #25     H14 #16     1.677    0.999    1.481   -0.482  -77.861  2.494  0.019 
 O1 #25     H17 #19     1.761    0.600    0.954   -0.354  -74.258  2.494  0.019 
 O1 #25     N1 #21      2.684    2.591    4.031   -1.439   81.178  3.850  0.070 
 O1 #25     N2 #22      4.185   -0.048    0.012   -0.060   68.211  3.650  0.074 
 O1 #25     N3 #23      2.515    3.096    4.734   -1.638   98.371  3.650  0.074 
 O1 #25     N4 #24      2.631    1.881    3.109   -1.228  107.744  3.650  0.074 
 O3 #26     C3 #3       3.084    0.309    0.841   -0.531    0.000  3.795  0.069 
 O3 #26     C4 #4       3.898   -0.067    0.049   -0.116    0.000  3.795  0.069 
 O3 #26     C5 #5       3.791   -0.069    0.070   -0.139  -25.493  3.795  0.069 
 O3 #26     C6 #6       3.093    0.254    0.756   -0.502 -114.112  3.767  0.070 
 O3 #26     H3 #8       2.628    0.307    0.652   -0.345    0.000  3.368  0.034 
 O3 #26     H6 #10      2.826    0.077    0.292   -0.216    0.000  3.368  0.034 
 O3 #26     N1 #21      3.642   -0.060    0.141   -0.201   60.103  3.850  0.070 
 O3 #26     N2 #22      3.847   -0.067    0.038   -0.105   74.129  3.650  0.074 
 O3 #26     N3 #23      3.188    0.037    0.395   -0.358   77.931  3.650  0.074 
 O3 #26     N4 #24      3.028    0.217    0.717   -0.499   93.874  3.650  0.074 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BAOXLM01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    C1 #3        41    C1F #4       41
 O1F #5       32    O2F #6       32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   C1 #3       CO2M   C1F #4      CO2M
 O1F #5      O2CM   O2F #6      O2CM
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    C1 #3      0.800    C1F #4     0.800
 O1F #5    -0.900    O2F #6    -0.900
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    C1 #3      0.000    C1F #4     0.000
 O1F #5    -0.500    O2F #6    -0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    278.92570
 
 Bond Stretching          5.21493
 Angle Bending           10.66153
 Out-of-Plane Bending     0.00000
 Stretch-Bend             3.19892
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        4.47410
     vdW Attraction      -2.29169
     Net vdW              2.18242
 Electrostatic          257.66791
 
     RMS gradient =  8.26E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #3         32   41     0      1.283    1.261    0.022     0.326     9.756
 O2 #2      C1 #3         32   41     0      1.283    1.261    0.022     0.326     9.756
 C1 #3      C1F #4        41   41     0      1.559    1.443    0.116     3.911     5.029
 C1F #4     O1F #5        41   32     0      1.283    1.261    0.022     0.326     9.756
 C1F #4     O2F #6        41   32     0      1.283    1.261    0.022     0.326     9.756

      TOTAL BOND STRAIN ENERGY =     5.2149


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #3      O2    32   41   32    0     126.277    130.600     -4.323      0.499      1.181
 O1   C1 #3      C1F   32   41   41    0     116.862    107.694      9.168      2.416      1.401
 O2   C1 #3      C1F   32   41   41    0     116.862    107.694      9.168      2.416      1.401
 C1   C1F #4     O1F   41   41   32    0     116.862    107.694      9.168      2.416      1.401
 C1   C1F #4     O2F   41   41   32    0     116.862    107.694      9.168      2.416      1.401
 O1F  C1F #4     O2F   32   41   32    0     126.277    130.600     -4.323      0.499      1.181

     TOTAL ANGLE STRAIN ENERGY =    10.6615


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #3      O2    32   41   32    0     126.277     -4.323      0.022     -0.156      0.652
 O2   C1 #3      O1    32   41   32    0     126.277     -4.323      0.022     -0.156      0.652
 O1   C1 #3      C1F   32   41   41    0     116.862      9.168      0.022      0.152      0.300
 C1F  C1 #3      O1    41   41   32    0     116.862      9.168      0.116      0.804      0.300
 O2   C1 #3      C1F   32   41   41    0     116.862      9.168      0.022      0.152      0.300
 C1F  C1 #3      O2    41   41   32    0     116.862      9.168      0.116      0.804      0.300
 C1   C1F #4     O1F   41   41   32    0     116.862      9.168      0.116      0.804      0.300
 O1F  C1F #4     C1    32   41   41    0     116.862      9.168      0.022      0.152      0.300
 C1   C1F #4     O2F   41   41   32    0     116.862      9.168      0.116      0.804      0.300
 O2F  C1F #4     C1    32   41   41    0     116.862      9.168      0.022      0.152      0.300
 O1F  C1F #4     O2F   32   41   32    0     126.277     -4.323      0.022     -0.156      0.652
 O2F  C1F #4     O1F   32   41   32    0     126.277     -4.323      0.022     -0.156      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =     3.1989


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C1F #4        32 41 32 41         0.000       0.000      0.180
 O1   C1   C1F  O2 #2         32 41 41 32         0.000       0.000      0.180
 O2   C1   C1F  O1 #1         32 41 41 32         0.000       0.000      0.180
 C1   C1F  O1F  O2F #6        41 41 32 32         0.000       0.000      0.180
 C1   C1F  O2F  O1F #5        41 41 32 32         0.000       0.000      0.180
 O1F  C1F  O2F  C1 #3         32 41 32 41         0.000       0.000      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #3      C1F #4     O1F      32  41  41  32     0       0.000     0.000   0.000   1.800   0.000
 O1   C1 #3      C1F #4     O2F      32  41  41  32     0    -180.000     0.000   0.000   1.800   0.000
 O2   C1 #3      C1F #4     O1F      32  41  41  32     0     180.000     0.000   0.000   1.800   0.000
 O2   C1 #3      C1F #4     O2F      32  41  41  32     0       0.000     0.000   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   259.850     2.182     4.474    -2.292   257.668     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1F #5     O1 #1       2.719    1.167    2.141   -0.974   72.861  3.620  0.076 
 O1F #5     O2 #2       3.554   -0.076    0.096   -0.172   55.973  3.620  0.076 
 O2F #6     O1 #1       3.554   -0.076    0.096   -0.172   55.973  3.620  0.076 
 O2F #6     O2 #2       2.719    1.167    2.141   -0.974   72.861  3.620  0.076 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BBSPRT10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    S1 #2        15    S2 #3        18    O1 #4         7
 O2 #5        32    O3 #6        32    N1 #7        43    C1 #8         3
 C2 #9        20    C3 #10       20    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14       37    C8 #15       37    C9 #16       37
 H1 #17       28    H2 #18        5    H31 #19       5    H32 #20       5
 H5 #21        5    H6 #22        5    H8 #23        5    H9 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     S1 #2       S      S2 #3       SO2N   O1 #4       O=C 
 O2 #5       O2S    O3 #6       O2S    N1 #7       NSO2   C1 #8       C=OS
 C2 #9       CR4R   C3 #10      CR4R   C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CB     C8 #15      CB     C9 #16      CB  
 H1 #17      HNSO   H2 #18      HC     H31 #19     HC     H32 #20     HC  
 H5 #21      HC     H6 #22      HC     H8 #23      HC     H9 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.111    S1 #2     -0.358    S2 #3      1.447    O1 #4     -0.570
 O2 #5     -0.650    O3 #6     -0.650    N1 #7     -0.865    C1 #8      0.658
 C2 #9      0.360    C3 #10     0.217    C4 #11    -0.009    C5 #12    -0.150
 C6 #13    -0.150    C7 #14     0.111    C8 #15    -0.150    C9 #16    -0.150
 H1 #17     0.420    H2 #18     0.000    H31 #19    0.000    H32 #20    0.000
 H5 #21     0.150    H6 #22     0.150    H8 #23     0.150    H9 #24     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    S1 #2      0.000    S2 #3      0.000    O1 #4      0.000
 O2 #5      0.000    O3 #6      0.000    N1 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H31 #19    0.000    H32 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H8 #23     0.000    H9 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.55387
 
 Bond Stretching          2.36723
 Angle Bending            5.89777
 Out-of-Plane Bending     0.02765
 Stretch-Bend             0.02119
 Bond Torsion
     Rotatable Bonds     -8.47137
     Ring Bonds           1.85238
     Total Torsion       -6.61899
 Nonbonded
     vdW Repulsion       39.90402
     vdW Attraction     -24.47977
     Net vdW             15.42425
 Electrostatic          -30.67297
 
     RMS gradient =  1.51E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C7 #14        13   37     0      1.891    1.891    0.000     0.000     3.031
 S1 #2      C1 #8         15    3     0      1.722    1.748   -0.026     0.181     3.536
 S1 #2      C3 #10        15   20     0      1.815    1.822   -0.007     0.010     2.757
 S2 #3      O2 #5         18   32     0      1.445    1.450   -0.005     0.017    10.748
 S2 #3      O3 #6         18   32     0      1.445    1.450   -0.005     0.020    10.748
 S2 #3      N1 #7         18   43     0      1.680    1.710   -0.030     0.220     3.301
 S2 #3      C4 #11        18   37     0      1.773    1.770    0.003     0.002     3.281
 O1 #4      C1 #8          7    3     0      1.211    1.222   -0.011     0.118    12.950
 N1 #7      C2 #9         43   20     0      1.506    1.487    0.019     0.095     3.737
 N1 #7      H1 #17        43   28     0      1.022    1.028   -0.006     0.019     6.265
 C1 #8      C2 #9          3   20     0      1.565    1.530    0.035     0.273     3.298
 C2 #9      C3 #10        20   20     0      1.551    1.526    0.025     0.163     3.663
 C2 #9      H2 #18        20    5     0      1.100    1.093    0.007     0.017     4.852
 C3 #10     H31 #19       20    5     0      1.096    1.093    0.003     0.003     4.852
 C3 #10     H32 #20       20    5     0      1.095    1.093    0.002     0.001     4.852
 C4 #11     C5 #12        37   37     0      1.399    1.374    0.025     0.231     5.573
 C4 #11     C9 #16        37   37     0      1.399    1.374    0.025     0.238     5.573
 C5 #12     C6 #13        37   37     0      1.396    1.374    0.022     0.189     5.573
 C5 #12     H5 #21        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #13     C7 #14        37   37     0      1.396    1.374    0.022     0.179     5.573
 C6 #13     H6 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #14     C8 #15        37   37     0      1.396    1.374    0.022     0.183     5.573
 C8 #15     C9 #16        37   37     0      1.396    1.374    0.022     0.188     5.573
 C8 #15     H8 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #16     H9 #24        37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     2.3672


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #2      C3     3   15   20    4      76.976     79.842     -2.866      0.306      1.666
 O2   S2 #3      O3    32   18   32    0     122.333    120.924      1.409      0.068      1.569
 O2   S2 #3      N1    32   18   43    0     107.079    108.548     -1.469      0.075      1.569
 O2   S2 #3      C4    32   18   37    0     108.418    105.280      3.138      0.316      1.497
 O3   S2 #3      N1    32   18   43    0     106.197    108.548     -2.351      0.193      1.569
 O3   S2 #3      C4    32   18   37    0     108.213    105.280      2.933      0.277      1.497
 N1   S2 #3      C4    43   18   37    0     102.914     99.200      3.714      0.417      1.416
 S2   N1 #7      C2    18   43   20    0     125.005    123.768      1.237      0.032      0.961
 S2   N1 #7      H1    18   43   28    0     111.259    116.881     -5.622      0.452      0.628
 C2   N1 #7      H1    20   43   28    0     117.656    115.000      2.656      0.095      0.626
 S1   C1 #8      O1    15    3    7    0     127.988    123.313      4.675      0.510      1.101
 S1   C1 #8      C2    15    3   20    4      94.706     91.041      3.665      0.386      1.345
 O1   C1 #8      C2     7    3   20    0     137.280    129.492      7.788      0.897      0.713
 N1   C2 #9      C1    43   20    3    0     117.802    116.707      1.095      0.025      0.960
 N1   C2 #9      C3    43   20   20    0     116.122    116.540     -0.418      0.004      0.964
 N1   C2 #9      H2    43   20    5    0     109.232    111.686     -2.454      0.088      0.655
 C1   C2 #9      C3     3   20   20    4      89.927     88.961      0.966      0.031      1.524
 C1   C2 #9      H2     3   20    5    0     111.004    112.989     -1.985      0.055      0.624
 C3   C2 #9      H2    20   20    5    0     111.633    113.940     -2.307      0.067      0.564
 S1   C3 #10     C2    15   20   20    4      91.588     90.483      1.105      0.035      1.324
 S1   C3 #10     H31   15   20    5    0     113.401    114.339     -0.938      0.011      0.562
 S1   C3 #10     H32   15   20    5    0     114.924    114.339      0.585      0.004      0.562
 C2   C3 #10     H31   20   20    5    0     114.381    113.940      0.441      0.002      0.564
 C2   C3 #10     H32   20   20    5    0     114.122    113.940      0.182      0.000      0.564
 H31  C3 #10     H32    5   20    5    0     107.958    109.107     -1.149      0.013      0.439
 S2   C4 #11     C5    18   37   37    0     119.362    113.991      5.371      0.626      1.029
 S2   C4 #11     C9    18   37   37    0     119.845    113.991      5.854      0.742      1.029
 C5   C4 #11     C9    37   37   37    0     120.765    119.977      0.788      0.009      0.669
 C4   C5 #12     C6    37   37   37    0     119.478    119.977     -0.499      0.004      0.669
 C4   C5 #12     H5    37   37    5    0     120.955    120.571      0.384      0.002      0.563
 C6   C5 #12     H5    37   37    5    0     119.567    120.571     -1.004      0.013      0.563
 C5   C6 #13     C7    37   37   37    0     119.793    119.977     -0.184      0.000      0.669
 C5   C6 #13     H6    37   37    5    0     119.599    120.571     -0.972      0.012      0.563
 C7   C6 #13     H6    37   37    5    0     120.608    120.571      0.037      0.000      0.563
 BR1  C7 #14     C6    13   37   37    0     119.680    118.117      1.563      0.049      0.917
 BR1  C7 #14     C8    13   37   37    0     119.631    118.117      1.514      0.046      0.917
 C6   C7 #14     C8    37   37   37    0     120.687    119.977      0.710      0.007      0.669
 C7   C8 #15     C9    37   37   37    0     119.776    119.977     -0.201      0.001      0.669
 C7   C8 #15     H8    37   37    5    0     120.557    120.571     -0.014      0.000      0.563
 C9   C8 #15     H8    37   37    5    0     119.666    120.571     -0.905      0.010      0.563
 C4   C9 #16     C8    37   37   37    0     119.485    119.977     -0.492      0.004      0.669
 C4   C9 #16     H9    37   37    5    0     120.991    120.571      0.420      0.002      0.563
 C8   C9 #16     H9    37   37    5    0     119.524    120.571     -1.047      0.014      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.8978


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #2      C3     3   15   20    4      76.976     -2.866     -0.026      0.056      0.300
 C3   S1 #2      C1    20   15    3    4      76.976     -2.866     -0.007      0.015      0.300
 O2   S2 #3      O3    32   18   32    0     122.333      1.409     -0.005     -0.007      0.404
 O3   S2 #3      O2    32   18   32    0     122.333      1.409     -0.005     -0.007      0.404
 O2   S2 #3      N1    32   18   43    0     107.079     -1.469     -0.005      0.007      0.384
 N1   S2 #3      O2    43   18   32    0     107.079     -1.469     -0.030      0.031      0.281
 O2   S2 #3      C4    32   18   37    0     108.418      3.138     -0.005     -0.011      0.300
 C4   S2 #3      O2    37   18   32    0     108.418      3.138      0.003      0.008      0.300
 O3   S2 #3      N1    32   18   43    0     106.197     -2.351     -0.005      0.012      0.384
 N1   S2 #3      O3    43   18   32    0     106.197     -2.351     -0.030      0.049      0.281
 O3   S2 #3      C4    32   18   37    0     108.213      2.933     -0.005     -0.011      0.300
 C4   S2 #3      O3    37   18   32    0     108.213      2.933      0.003      0.007      0.300
 N1   S2 #3      C4    43   18   37    0     102.914      3.714     -0.030     -0.083      0.300
 C4   S2 #3      N1    37   18   43    0     102.914      3.714      0.003      0.009      0.300
 S2   N1 #7      C2    18   43   20    0     125.005      1.237     -0.030     -0.046      0.500
 C2   N1 #7      S2    20   43   18    0     125.005      1.237      0.019      0.018      0.300
 S2   N1 #7      H1    18   43   28    0     111.259     -5.622     -0.030      0.146      0.350
 H1   N1 #7      S2    28   43   18    0     111.259     -5.622     -0.006      0.004      0.050
 C2   N1 #7      H1    20   43   28    0     117.656      2.656      0.019      0.038      0.300
 H1   N1 #7      C2    28   43   20    0     117.656      2.656     -0.006     -0.004      0.100
 S1   C1 #8      O1    15    3    7    0     127.988      4.675     -0.026     -0.153      0.500
 O1   C1 #8      S1     7    3   15    0     127.988      4.675     -0.011     -0.039      0.300
 S1   C1 #8      C2    15    3   20    4      94.706      3.665     -0.026     -0.120      0.500
 C2   C1 #8      S1    20    3   15    4      94.706      3.665      0.035      0.097      0.300
 O1   C1 #8      C2     7    3   20    0     137.280      7.788     -0.011     -0.188      0.865
 C2   C1 #8      O1    20    3    7    0     137.280      7.788      0.035     -0.124     -0.181
 N1   C2 #9      C1    43   20    3    0     117.802      1.095      0.019      0.016      0.300
 C1   C2 #9      N1     3   20   43    0     117.802      1.095      0.035      0.029      0.300
 N1   C2 #9      C3    43   20   20    0     116.122     -0.418      0.019     -0.006      0.300
 C3   C2 #9      N1    20   20   43    0     116.122     -0.418      0.025     -0.008      0.300
 N1   C2 #9      H2    43   20    5    0     109.232     -2.454      0.019     -0.035      0.300
 H2   C2 #9      N1     5   20   43    0     109.232     -2.454      0.007     -0.004      0.100
 C1   C2 #9      C3     3   20   20    4      89.927      0.966      0.035      0.052      0.607
 C3   C2 #9      C1    20   20    3    4      89.927      0.966      0.025      0.027      0.437
 C1   C2 #9      H2     3   20    5    0     111.004     -1.985      0.035      0.009     -0.049
 H2   C2 #9      C1     5   20    3    0     111.004     -1.985      0.007     -0.006      0.171
 C3   C2 #9      H2    20   20    5    0     111.633     -2.307      0.025     -0.012      0.079
 H2   C2 #9      C3     5   20   20    0     111.633     -2.307      0.007     -0.004      0.101
 S1   C3 #10     C2    15   20   20    4      91.588      1.105     -0.007     -0.010      0.500
 C2   C3 #10     S1    20   20   15    4      91.588      1.105      0.025      0.021      0.300
 S1   C3 #10     H31   15   20    5    0     113.401     -0.938     -0.007      0.006      0.350
 H31  C3 #10     S1     5   20   15    0     113.401     -0.938      0.003      0.000      0.050
 S1   C3 #10     H32   15   20    5    0     114.924      0.585     -0.007     -0.004      0.350
 H32  C3 #10     S1     5   20   15    0     114.924      0.585      0.002      0.000      0.050
 C2   C3 #10     H31   20   20    5    0     114.381      0.441      0.025      0.002      0.079
 H31  C3 #10     C2     5   20   20    0     114.381      0.441      0.003      0.000      0.101
 C2   C3 #10     H32   20   20    5    0     114.122      0.182      0.025      0.001      0.079
 H32  C3 #10     C2     5   20   20    0     114.122      0.182      0.002      0.000      0.101
 H31  C3 #10     H32    5   20    5    0     107.958     -1.149      0.003     -0.002      0.182
 H32  C3 #10     H31    5   20    5    0     107.958     -1.149      0.002     -0.001      0.182
 S2   C4 #11     C5    18   37   37    0     119.362      5.371      0.003      0.022      0.500
 C5   C4 #11     S2    37   37   18    0     119.362      5.371      0.025      0.099      0.300
 S2   C4 #11     C9    18   37   37    0     119.845      5.854      0.003      0.023      0.500
 C9   C4 #11     S2    37   37   18    0     119.845      5.854      0.025      0.110      0.300
 C5   C4 #11     C9    37   37   37    0     120.765      0.788      0.025     -0.020     -0.411
 C9   C4 #11     C5    37   37   37    0     120.765      0.788      0.025     -0.020     -0.411
 C4   C5 #12     C6    37   37   37    0     119.478     -0.499      0.025      0.013     -0.411
 C6   C5 #12     C4    37   37   37    0     119.478     -0.499      0.022      0.011     -0.411
 C4   C5 #12     H5    37   37    5    0     120.955      0.384      0.025      0.006      0.250
 H5   C5 #12     C4     5   37   37    0     120.955      0.384      0.004      0.001      0.279
 C6   C5 #12     H5    37   37    5    0     119.567     -1.004      0.022     -0.014      0.250
 H5   C5 #12     C6     5   37   37    0     119.567     -1.004      0.004     -0.003      0.279
 C5   C6 #13     C7    37   37   37    0     119.793     -0.184      0.022      0.004     -0.411
 C7   C6 #13     C5    37   37   37    0     119.793     -0.184      0.022      0.004     -0.411
 C5   C6 #13     H6    37   37    5    0     119.599     -0.972      0.022     -0.014      0.250
 H6   C6 #13     C5     5   37   37    0     119.599     -0.972      0.003     -0.002      0.279
 C7   C6 #13     H6    37   37    5    0     120.608      0.037      0.022      0.001      0.250
 H6   C6 #13     C7     5   37   37    0     120.608      0.037      0.003      0.000      0.279
 BR1  C7 #14     C6    13   37   37    0     119.680      1.563      0.000     -0.001      0.500
 C6   C7 #14     BR1   37   37   13    0     119.680      1.563      0.022      0.025      0.300
 BR1  C7 #14     C8    13   37   37    0     119.631      1.514      0.000     -0.001      0.500
 C8   C7 #14     BR1   37   37   13    0     119.631      1.514      0.022      0.025      0.300
 C6   C7 #14     C8    37   37   37    0     120.687      0.710      0.022     -0.016     -0.411
 C8   C7 #14     C6    37   37   37    0     120.687      0.710      0.022     -0.016     -0.411
 C7   C8 #15     C9    37   37   37    0     119.776     -0.201      0.022      0.005     -0.411
 C9   C8 #15     C7    37   37   37    0     119.776     -0.201      0.022      0.005     -0.411
 C7   C8 #15     H8    37   37    5    0     120.557     -0.014      0.022      0.000      0.250
 H8   C8 #15     C7     5   37   37    0     120.557     -0.014      0.003      0.000      0.279
 C9   C8 #15     H8    37   37    5    0     119.666     -0.905      0.022     -0.013      0.250
 H8   C8 #15     C9     5   37   37    0     119.666     -0.905      0.003     -0.002      0.279
 C4   C9 #16     C8    37   37   37    0     119.485     -0.492      0.025      0.013     -0.411
 C8   C9 #16     C4    37   37   37    0     119.485     -0.492      0.022      0.011     -0.411
 C4   C9 #16     H9    37   37    5    0     120.991      0.420      0.025      0.007      0.250
 H9   C9 #16     C4     5   37   37    0     120.991      0.420      0.004      0.001      0.279
 C8   C9 #16     H9    37   37    5    0     119.524     -1.047      0.022     -0.015      0.250
 H9   C9 #16     C8     5   37   37    0     119.524     -1.047      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0212


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   N1   C2   H1 #17        18 43 20 28        26.218       0.000      0.000
 S2   N1   H1   C2 #9         18 43 28 20       -22.848       0.000      0.000
 C2   N1   H1   S2 #3         20 43 28 18        24.113       0.000      0.000
 S1   C1   O1   C2 #9         15  3  7 20        -1.574       0.007      0.130
 S1   C1   C2   O1 #4         15  3 20  7         1.245       0.004      0.130
 O1   C1   C2   S1 #2          7  3 20 15        -1.829       0.010      0.130
 S2   C4   C5   C9 #16        18 37 37 37        -1.636       0.002      0.035
 S2   C4   C9   C5 #12        18 37 37 37         1.644       0.002      0.035
 C5   C4   C9   S2 #3         37 37 37 18        -1.659       0.002      0.035
 C4   C5   C6   H5 #21        37 37 37  5        -0.208       0.000      0.015
 C4   C5   H5   C6 #13        37 37  5 37         0.212       0.000      0.015
 C6   C5   H5   C4 #11        37 37  5 37        -0.209       0.000      0.015
 C5   C6   C7   H6 #22        37 37 37  5        -0.103       0.000      0.015
 C5   C6   H6   C7 #14        37 37  5 37         0.103       0.000      0.015
 C7   C6   H6   C5 #12        37 37  5 37        -0.104       0.000      0.015
 BR1  C7   C6   C8 #15        13 37 37 37         0.310       0.000      0.035
 BR1  C7   C8   C6 #13        13 37 37 37        -0.310       0.000      0.035
 C6   C7   C8   BR1 #1        37 37 37 13         0.314       0.000      0.035
 C7   C8   C9   H8 #23        37 37 37  5         0.231       0.000      0.015
 C7   C8   H8   C9 #16        37 37  5 37        -0.233       0.000      0.015
 C9   C8   H8   C7 #14        37 37  5 37         0.231       0.000      0.015
 C4   C9   C8   H9 #24        37 37 37  5        -0.250       0.000      0.015
 C4   C9   H9   C8 #15        37 37  5 37         0.254       0.000      0.015
 C8   C9   H9   C4 #11        37 37  5 37        -0.250       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0276


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C7 #14     C6 #13     C5       13  37  37  37     0    -179.955     0.000   0.000   7.000   0.000
 BR1  C7 #14     C6 #13     H6       13  37  37   5     0       0.165     0.000   0.000   7.000   0.000
 BR1  C7 #14     C8 #15     C9       13  37  37  37     0    -179.983     0.000   0.000   7.000   0.000
 BR1  C7 #14     C8 #15     H8       13  37  37   5     0       0.285     0.000   0.000   7.000   0.000
 S1   C1 #8      C2 #9      N1       15   3  20  43     0    -141.045    -0.218   0.000   0.000  -0.300
 S1   C1 #8      C2 #9      C3       15   3  20  20     4     -21.239    -0.216   0.000   0.000  -0.300
 S1   C1 #8      C2 #9      H2       15   3  20   5     0      91.991    -0.166   0.000   0.000  -0.300
 S1   C3 #10     C2 #9      N1       15  20  20  43     0     141.296     0.144   0.000   0.000   0.200
 S1   C3 #10     C2 #9      C1       15  20  20   3     4      20.040     0.000   0.000   0.000   0.000
 S1   C3 #10     C2 #9      H2       15  20  20   5     0     -92.609     0.114   0.000   0.000   0.200
 S2   N1 #7      C2 #9      C1       18  43  20   3     0    -100.844     0.228   0.000   0.000   0.297
 S2   N1 #7      C2 #9      C3       18  43  20  20     0     154.266     0.116   0.000   0.000   0.297
 S2   N1 #7      C2 #9      H2       18  43  20   5     0      26.970     0.172   0.000   0.000   0.297
 S2   C4 #11     C5 #12     C6       18  37  37  37     0     179.570     0.000   0.000   7.000   0.000
 S2   C4 #11     C5 #12     H5       18  37  37   5     0      -0.673     0.001   0.000   7.000   0.000
 S2   C4 #11     C9 #16     C8       18  37  37  37     0    -179.500     0.001   0.000   7.000   0.000
 S2   C4 #11     C9 #16     H9       18  37  37   5     0       0.208     0.000   0.000   7.000   0.000
 O1   C1 #8      S1 #2      C3        7   3  15  20     0    -159.887     0.168   0.000   1.423   0.000
 O1   C1 #8      C2 #9      N1        7   3  20  43     0      37.120     0.273   0.000   0.400   0.400
 O1   C1 #8      C2 #9      C3        7   3  20  20     0     156.926     0.000   0.000   0.000   0.000
 O1   C1 #8      C2 #9      H2        7   3  20   5     0     -89.845    -0.065   0.000   0.000  -0.131
 O2   S2 #3      N1 #7      C2       32  18  43  20     0     -61.154     0.000   0.000   0.000   0.350
 O2   S2 #3      N1 #7      H1       32  18  43  28     0     147.142     0.143   0.528   0.342   0.000
 O2   S2 #3      C4 #11     C5       32  18  37  37     0    -166.011    -0.137  -0.173  -0.965  -0.610
 O2   S2 #3      C4 #11     C9       32  18  37  37     0      12.103    -0.764  -0.173  -0.965  -0.610
 O3   S2 #3      N1 #7      C2       32  18  43  20     0     166.633     0.041   0.000   0.000   0.350
 O3   S2 #3      N1 #7      H1       32  18  43  28     0      14.930     0.542   0.528   0.342   0.000
 O3   S2 #3      C4 #11     C5       32  18  37  37     0     -31.341    -0.705  -0.173  -0.965  -0.610
 O3   S2 #3      C4 #11     C9       32  18  37  37     0     146.773    -0.660  -0.173  -0.965  -0.610
 N1   S2 #3      C4 #11     C5       43  18  37  37     0      80.789    -1.664   0.228  -1.741  -0.371
 N1   S2 #3      C4 #11     C9       43  18  37  37     0    -101.097    -1.872   0.228  -1.741  -0.371
 N1   C2 #9      C3 #10     H31      43  20  20   5     0      24.630     0.128   0.000   0.000   0.200
 N1   C2 #9      C3 #10     H32      43  20  20   5     0    -100.389     0.152   0.000   0.000   0.200
 C1   S1 #2      C3 #10     C2        3  15  20  20     4     -18.644     0.262   0.000   0.000   0.336
 C1   S1 #2      C3 #10     H31       3  15  20   5     0      98.871     0.243   0.000   0.000   0.336
 C1   S1 #2      C3 #10     H32       3  15  20   5     0    -136.270     0.279   0.000   0.000   0.336
 C1   C2 #9      N1 #7      H1        3  20  43  28     0      49.238     0.023   0.000   0.000   0.297
 C1   C2 #9      C3 #10     H31       3  20  20   5     0     -96.626     0.056   0.000   0.000   0.083
 C1   C2 #9      C3 #10     H32       3  20  20   5     0     138.355     0.065   0.000   0.000   0.083
 C2   N1 #7      S2 #3      C4       20  43  18  37     0      53.022     0.012   0.000   0.000   0.350
 C2   C1 #8      S1 #2      C3       20   3  15  20     4      18.533     0.144   0.000   1.423   0.000
 C3   C2 #9      N1 #7      H1       20  20  43  28     0     -55.652     0.004   0.000   0.000   0.297
 C4   S2 #3      N1 #7      H1       37  18  43  28     0     -98.681    -3.951  -2.014  -1.646  -2.068
 C4   C5 #12     C6 #13     C7       37  37  37  37     0      -0.603     0.001   0.000   7.000   0.000
 C4   C5 #12     C6 #13     H6       37  37  37   5     0     179.278     0.001   0.000   7.000   0.000
 C4   C9 #16     C8 #15     C7       37  37  37  37     0       0.480     0.000   0.000   7.000   0.000
 C4   C9 #16     C8 #15     H8       37  37  37   5     0    -179.785     0.000   0.000   7.000   0.000
 C5   C4 #11     C9 #16     C8       37  37  37  37     0      -1.413     0.004   0.000   7.000   0.000
 C5   C4 #11     C9 #16     H9       37  37  37   5     0     178.295     0.006   0.000   7.000   0.000
 C5   C6 #13     C7 #14     C8       37  37  37  37     0      -0.316     0.000   0.000   7.000   0.000
 C6   C5 #12     C4 #11     C9       37  37  37  37     0       1.474     0.005   0.000   7.000   0.000
 C6   C7 #14     C8 #15     C9       37  37  37  37     0       0.378     0.000   0.000   7.000   0.000
 C6   C7 #14     C8 #15     H8       37  37  37   5     0    -179.354     0.001   0.000   7.000   0.000
 C7   C6 #13     C5 #12     H5       37  37  37   5     0     179.637     0.000   0.000   7.000   0.000
 C7   C8 #15     C9 #16     H9       37  37  37   5     0    -179.232     0.001   0.000   7.000   0.000
 C8   C7 #14     C6 #13     H6       37  37  37   5     0     179.804     0.000   0.000   7.000   0.000
 C9   C4 #11     C5 #12     H5       37  37  37   5     0    -178.769     0.003   0.000   7.000   0.000
 H1   N1 #7      C2 #9      H2       28  43  20   5     0     177.052     0.002   0.000   0.000   0.297
 H2   C2 #9      C3 #10     H31       5  20  20   5     0     150.725     0.204   0.000   0.000   0.424
 H2   C2 #9      C3 #10     H32       5  20  20   5     0      25.706     0.259   0.000   0.000   0.424
 H5   C5 #12     C6 #13     H6        5  37  37   5     0      -0.482     0.000   0.000   7.000   0.000
 H8   C8 #15     C9 #16     H9        5  37  37   5     0       0.502     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -6.6190


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.720    15.424    39.904   -24.480   -30.673    -8.471

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #3      S1 #2       5.196   -0.112    0.016   -0.128  -32.794  4.203  0.258 
 O1 #4      S2 #3       4.175   -0.100    0.036   -0.137  -64.822  3.784  0.130 
 N1 #7      S1 #2       3.752   -0.037    0.474   -0.511   20.284  4.162  0.130 
 N1 #7      O1 #4       3.267    0.021    0.345   -0.324   37.022  3.717  0.070 
 C1 #8      S2 #3       3.843   -0.127    0.217   -0.345   60.911  3.990  0.135 
 C2 #9      O2 #5       3.256    0.079    0.453   -0.374  -17.629  3.795  0.069 
 C2 #9      O3 #6       3.933   -0.066    0.044   -0.109  -14.633  3.795  0.069 
 C3 #10     S2 #3       4.151   -0.125    0.075   -0.200   18.614  3.968  0.135 
 C3 #10     O1 #4       3.383   -0.021    0.238   -0.259   -8.974  3.747  0.067 
 C4 #11     BR1 #1      4.668   -0.129    0.050   -0.179    0.070  4.265  0.162 
 C4 #11     O1 #4       3.508   -0.010    0.239   -0.249    0.479  3.916  0.061 
 C4 #11     C1 #8       3.630    0.005    0.299   -0.293   -0.534  4.095  0.067 
 C4 #11     C2 #9       3.255    0.407    0.980   -0.572   -0.244  4.075  0.067 
 C5 #12     BR1 #1      4.159   -0.158    0.222   -0.381    0.985  4.265  0.162 
 C5 #12     O1 #4       3.432    0.024    0.311   -0.287    8.154  3.916  0.061 
 C5 #12     O2 #5       3.887   -0.064    0.080   -0.144    6.168  3.955  0.064 
 C5 #12     O3 #6       2.997    0.873    1.649   -0.776    7.969  3.955  0.064 
 C5 #12     N1 #7       3.401    0.154    0.580   -0.426    9.365  4.055  0.068 
 C5 #12     C1 #8       3.951   -0.064    0.105   -0.169   -8.192  4.095  0.067 
 C5 #12     C2 #9       4.013   -0.066    0.081   -0.147   -4.413  4.075  0.067 
 C6 #13     S2 #3       4.044   -0.133    0.159   -0.292  -13.204  4.100  0.133 
 C6 #13     O1 #4       3.761   -0.057    0.101   -0.158    7.449  3.916  0.061 
 C6 #13     O3 #6       4.364   -0.050    0.018   -0.067    7.335  3.955  0.064 
 C6 #13     N1 #7       4.633   -0.045    0.012   -0.057    9.201  4.055  0.068 
 C6 #13     C1 #8       4.557   -0.050    0.017   -0.066   -7.114  4.095  0.067 
 C7 #14     S2 #3       4.551   -0.100    0.034   -0.134   11.592  4.100  0.133 
 C7 #14     O1 #4       4.137   -0.055    0.030   -0.085   -5.018  3.916  0.061 
 C7 #14     C4 #11      2.778    4.199    6.123   -1.924   -0.088  4.193  0.068 
 C8 #15     S2 #3       4.049   -0.133    0.157   -0.290  -13.188  4.100  0.133 
 C8 #15     O1 #4       4.224   -0.051    0.023   -0.074    6.643  3.916  0.061 
 C8 #15     O2 #5       4.333   -0.051    0.020   -0.071    7.387  3.955  0.064 
 C8 #15     C1 #8       4.618   -0.047    0.014   -0.061   -7.021  4.095  0.067 
 C8 #15     C2 #9       4.706   -0.042    0.010   -0.052   -3.770  4.075  0.067 
 C8 #15     C5 #12      2.802    3.866    5.689   -1.823    1.965  4.193  0.068 
 C9 #16     BR1 #1      4.159   -0.158    0.223   -0.381    0.985  4.265  0.162 
 C9 #16     O1 #4       3.933   -0.061    0.057   -0.118    7.128  3.916  0.061 
 C9 #16     O2 #5       2.943    1.111    1.983   -0.872    8.113  3.955  0.064 
 C9 #16     O3 #6       3.831   -0.062    0.097   -0.159    6.257  3.955  0.064 
 C9 #16     N1 #7       3.607   -0.001    0.290   -0.291    8.835  4.055  0.068 
 C9 #16     C1 #8       4.020   -0.066    0.085   -0.151   -8.054  4.095  0.067 
 C9 #16     C2 #9       3.700   -0.027    0.222   -0.250   -4.782  4.075  0.067 
 C9 #16     C6 #13      2.801    3.870    5.694   -1.824    1.965  4.193  0.068 
 H1 #17     O3 #6       2.510   -0.019    0.017   -0.036  -26.559  2.494  0.019 
 H1 #17     C1 #8       2.906    0.008    0.157   -0.150   23.283  3.299  0.033 
 H1 #17     C3 #10      2.904    0.003    0.148   -0.145    7.685  3.276  0.033 
 H1 #17     C4 #11      3.222   -0.027    0.063   -0.090   -0.288  3.403  0.031 
 H1 #17     C5 #12      3.543   -0.029    0.019   -0.048   -5.822  3.403  0.031 
 H2 #18     S1 #2       2.921    0.775    1.381   -0.606    0.000  3.929  0.044 
 H2 #18     S2 #3       2.907    0.338    0.807   -0.470    0.000  3.643  0.054 
 H2 #18     O1 #4       3.137   -0.033    0.064   -0.097    0.000  3.280  0.036 
 H2 #18     O2 #5       2.888    0.040    0.227   -0.187    0.000  3.368  0.034 
 H2 #18     C4 #11      3.192    0.051    0.202   -0.151    0.000  3.793  0.025 
 H2 #18     C9 #16      3.235    0.035    0.173   -0.138    0.000  3.793  0.025 
 H31 #19    N1 #7       2.736    0.336    0.665   -0.329    0.000  3.563  0.030 
 H31 #19    C1 #8       2.795    0.301    0.601   -0.300    0.000  3.633  0.027 
 H31 #19    H1 #17      2.675   -0.020    0.036   -0.056    0.000  2.792  0.021 
 H31 #19    H2 #18      3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H32 #20    N1 #7       3.225   -0.011    0.103   -0.114    0.000  3.563  0.030 
 H32 #20    C1 #8       3.126    0.028    0.174   -0.146    0.000  3.633  0.027 
 H32 #20    H2 #18      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H5 #21     S2 #3       2.893    0.365    0.849   -0.484   18.367  3.643  0.054 
 H5 #21     O3 #6       2.671    0.237    0.547   -0.310  -11.898  3.368  0.034 
 H5 #21     N1 #7       3.386   -0.026    0.057   -0.083  -12.539  3.563  0.030 
 H5 #21     C7 #14      3.399   -0.004    0.096   -0.100    1.202  3.793  0.025 
 H5 #21     C8 #15      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H5 #21     C9 #16      3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H6 #22     BR1 #1      2.971    0.693    1.332   -0.639   -1.373  3.900  0.055 
 H6 #22     C4 #11      3.399   -0.004    0.096   -0.101   -0.097  3.793  0.025 
 H6 #22     C8 #15      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H6 #22     C9 #16      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H6 #22     H5 #21      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H8 #23     BR1 #1      2.969    0.699    1.341   -0.642   -1.374  3.900  0.055 
 H8 #23     C4 #11      3.399   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H8 #23     C5 #12      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H8 #23     C6 #13      3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H9 #24     S2 #3       2.905    0.340    0.811   -0.471   18.291  3.643  0.054 
 H9 #24     O2 #5       2.550    0.473    0.891   -0.418  -12.454  3.368  0.034 
 H9 #24     N1 #7       3.752   -0.027    0.015   -0.042  -11.334  3.563  0.030 
 H9 #24     C2 #9       3.720   -0.027    0.018   -0.045    4.757  3.599  0.028 
 H9 #24     C5 #12      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H9 #24     C6 #13      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H9 #24     C7 #14      3.399   -0.004    0.096   -0.100    1.202  3.793  0.025 
 H9 #24     H2 #18      2.987   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H9 #24     H8 #23      2.470    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BEVJER10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        30    C2 #2        30    C3 #3         2    C4 #4         4
 N5 #5        42    C6 #6         4    N7 #7        42    C8 #8         2
 C9 #9         4    N10 #10      42    C11 #11       4    N12 #12      42
 C1B #13      30    C2B #14      30    C3B #15       2    C8B #16       2
 C4B #17       4    C6B #18       4    C9B #19       4    C11B #20      4
 N5B #21      42    N7B #22      42    N10B #23     42    N12B #24     42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CE4R   C2 #2       CE4R   C3 #3       C=C    C4 #4       CSP 
 N5 #5       NSP    C6 #6       CSP    N7 #7       NSP    C8 #8       C=C 
 C9 #9       CSP    N10 #10     NSP    C11 #11     CSP    N12 #12     NSP 
 C1B #13     CE4R   C2B #14     CE4R   C3B #15     C=C    C8B #16     C=C 
 C4B #17     CSP    C6B #18     CSP    C9B #19     CSP    C11B #20    CSP 
 N5B #21     NSP    N7B #22     NSP    N10B #23    NSP    N12B #24    NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.031    C2 #2     -0.031    C3 #3      0.161    C4 #4      0.492
 N5 #5     -0.557    C6 #6      0.492    N7 #7     -0.557    C8 #8      0.161
 C9 #9      0.492    N10 #10   -0.557    C11 #11    0.492    N12 #12   -0.557
 C1B #13   -0.031    C2B #14   -0.031    C3B #15    0.161    C8B #16    0.161
 C4B #17    0.492    C6B #18    0.492    C9B #19    0.492    C11B #20   0.492
 N5B #21   -0.557    N7B #22   -0.557    N10B #23  -0.557    N12B #24  -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N10 #10    0.000    C11 #11    0.000    N12 #12    0.000
 C1B #13    0.000    C2B #14    0.000    C3B #15    0.000    C8B #16    0.000
 C4B #17    0.000    C6B #18    0.000    C9B #19    0.000    C11B #20   0.000
 N5B #21    0.000    N7B #22    0.000    N10B #23   0.000    N12B #24   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.75343
 
 Bond Stretching          3.64137
 Angle Bending           20.30536
 Out-of-Plane Bending     0.34472
 Stretch-Bend            -1.74791
 Bond Torsion
     Rotatable Bonds      1.98188
     Ring Bonds           8.55241
     Total Torsion       10.53430
 Nonbonded
     vdW Repulsion       42.92563
     vdW Attraction     -33.65208
     Net vdW              9.27355
 Electrostatic          -23.59796
 
     RMS gradient =  2.59E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         30   30     1      1.461    1.428    0.033     0.385     5.355
 C1 #1      C3 #3         30    2     0      1.357    1.331    0.026     0.365     8.166
 C1 #1      C1B #13       30   30     1      1.461    1.428    0.033     0.384     5.355
 C2 #2      C8 #8         30    2     0      1.357    1.331    0.026     0.364     8.166
 C2 #2      C2B #14       30   30     1      1.461    1.428    0.033     0.384     5.355
 C3 #3      C4 #4          2    4     1      1.429    1.415    0.014     0.079     5.657
 C3 #3      C6 #6          2    4     1      1.429    1.415    0.014     0.079     5.657
 C4 #4      N5 #5          4   42     0      1.159    1.160   -0.001     0.002    16.582
 C6 #6      N7 #7          4   42     0      1.159    1.160   -0.001     0.002    16.582
 C8 #8      C9 #9          2    4     1      1.429    1.415    0.014     0.079     5.657
 C8 #8      C11 #11        2    4     1      1.429    1.415    0.014     0.079     5.657
 C9 #9      N10 #10        4   42     0      1.159    1.160   -0.001     0.002    16.582
 C11 #11    N12 #12        4   42     0      1.159    1.160   -0.001     0.002    16.582
 C1B #13    C2B #14       30   30     1      1.461    1.428    0.033     0.385     5.355
 C1B #13    C3B #15       30    2     0      1.357    1.331    0.026     0.365     8.166
 C2B #14    C8B #16       30    2     0      1.357    1.331    0.026     0.364     8.166
 C3B #15    C4B #17        2    4     1      1.429    1.415    0.014     0.079     5.657
 C3B #15    C6B #18        2    4     1      1.429    1.415    0.014     0.079     5.657
 C8B #16    C9B #19        2    4     1      1.429    1.415    0.014     0.079     5.657
 C8B #16    C11B #20       2    4     1      1.429    1.415    0.014     0.079     5.657
 C4B #17    N5B #21        4   42     0      1.159    1.160   -0.001     0.002    16.582
 C6B #18    N7B #22        4   42     0      1.159    1.160   -0.001     0.002    16.582
 C9B #19    N10B #23       4   42     0      1.159    1.160   -0.001     0.002    16.582
 C11B #20   N12B #24       4   42     0      1.159    1.160   -0.001     0.002    16.582

      TOTAL BOND STRAIN ENERGY =     3.6414


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    30   30    2    1     136.651    132.225      4.426      0.313      0.751
 C2   C1 #1      C1B   30   30   30    8      86.474     93.732     -7.258      1.493      1.230
 C3   C1 #1      C1B    2   30   30    1     136.651    132.225      4.426      0.313      0.751
 C1   C2 #2      C8    30   30    2    1     136.650    132.225      4.425      0.312      0.751
 C1   C2 #2      C2B   30   30   30    8      86.474     93.732     -7.258      1.493      1.230
 C8   C2 #2      C2B    2   30   30    1     136.653    132.225      4.428      0.313      0.751
 C1   C3 #3      C4    30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C1   C3 #3      C6    30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C4   C3 #3      C6     4    2    4    2     113.978    124.158    -10.180      2.025      0.832
 C3   C4 #4      N5     2    4   42    1     176.326    180.000     -3.674      0.140      0.474
 C3   C6 #6      N7     2    4   42    1     176.326    180.000     -3.674      0.140      0.474
 C2   C8 #8      C9    30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C2   C8 #8      C11   30    2    4    1     122.733    126.938     -4.205      0.327      0.819
 C9   C8 #8      C11    4    2    4    2     113.978    124.158    -10.180      2.024      0.832
 C8   C9 #9      N10    2    4   42    1     176.324    180.000     -3.676      0.140      0.474
 C8   C11 #11    N12    2    4   42    1     176.325    180.000     -3.675      0.140      0.474
 C1   C1B #13    C2B   30   30   30    8      86.474     93.732     -7.258      1.493      1.230
 C1   C1B #13    C3B   30   30    2    1     136.651    132.225      4.426      0.313      0.751
 C2B  C1B #13    C3B   30   30    2    1     136.651    132.225      4.426      0.313      0.751
 C2   C2B #14    C1B   30   30   30    8      86.474     93.732     -7.258      1.492      1.230
 C2   C2B #14    C8B   30   30    2    1     136.652    132.225      4.427      0.313      0.751
 C1B  C2B #14    C8B   30   30    2    1     136.650    132.225      4.425      0.312      0.751
 C1B  C3B #15    C4B   30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C1B  C3B #15    C6B   30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C4B  C3B #15    C6B    4    2    4    2     113.978    124.158    -10.180      2.025      0.832
 C2B  C8B #16    C9B   30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C2B  C8B #16    C11B  30    2    4    1     122.735    126.938     -4.203      0.327      0.819
 C9B  C8B #16    C11B   4    2    4    2     113.976    124.158    -10.182      2.025      0.832
 C3B  C4B #17    N5B    2    4   42    1     176.327    180.000     -3.673      0.140      0.474
 C3B  C6B #18    N7B    2    4   42    1     176.326    180.000     -3.674      0.140      0.474
 C8B  C9B #19    N10B   2    4   42    1     176.324    180.000     -3.676      0.140      0.474
 C8B  C11B #20   N12B   2    4   42    1     176.325    180.000     -3.675      0.140      0.474

     TOTAL ANGLE STRAIN ENERGY =    20.3054


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C3   C1 #1      C2     2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C2   C1 #1      C1B   30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C1B  C1 #1      C2    30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C3   C1 #1      C1B    2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C1B  C1 #1      C3    30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C1   C2 #2      C8    30   30    2    2     136.650      4.425      0.033      0.109      0.300
 C8   C2 #2      C1     2   30   30    2     136.650      4.425      0.026      0.085      0.300
 C1   C2 #2      C2B   30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C2B  C2 #2      C1    30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C8   C2 #2      C2B    2   30   30    2     136.653      4.428      0.026      0.085      0.300
 C2B  C2 #2      C8    30   30    2    2     136.653      4.428      0.033      0.109      0.300
 C1   C3 #3      C4    30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C4   C3 #3      C1     4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C1   C3 #3      C6    30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C6   C3 #3      C1     4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C4   C3 #3      C6     4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C6   C3 #3      C4     4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C2   C8 #8      C9    30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C9   C8 #8      C2     4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C2   C8 #8      C11   30    2    4    1     122.733     -4.205      0.026     -0.081      0.300
 C11  C8 #8      C2     4    2   30    1     122.733     -4.205      0.014     -0.045      0.300
 C9   C8 #8      C11    4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C11  C8 #8      C9     4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C1   C1B #13    C2B   30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C2B  C1B #13    C1    30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C1   C1B #13    C3B   30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C3B  C1B #13    C1     2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C2B  C1B #13    C3B   30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C3B  C1B #13    C2B    2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C2   C2B #14    C1B   30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C1B  C2B #14    C2    30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C2   C2B #14    C8B   30   30    2    2     136.652      4.427      0.033      0.109      0.300
 C8B  C2B #14    C2     2   30   30    2     136.652      4.427      0.026      0.085      0.300
 C1B  C2B #14    C8B   30   30    2    2     136.650      4.425      0.033      0.109      0.300
 C8B  C2B #14    C1B    2   30   30    2     136.650      4.425      0.026      0.085      0.300
 C1B  C3B #15    C4B   30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C4B  C3B #15    C1B    4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C1B  C3B #15    C6B   30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C6B  C3B #15    C1B    4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C4B  C3B #15    C6B    4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C6B  C3B #15    C4B    4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C2B  C8B #16    C9B   30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C9B  C8B #16    C2B    4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C2B  C8B #16    C11B  30    2    4    1     122.735     -4.203      0.026     -0.081      0.300
 C11B C8B #16    C2B    4    2   30    1     122.735     -4.203      0.014     -0.045      0.300
 C9B  C8B #16    C11B   4    2    4    3     113.976    -10.182      0.014     -0.109      0.300
 C11B C8B #16    C9B    4    2    4    3     113.976    -10.182      0.014     -0.108      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7479


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   C1B #13       30 30  2 30        -5.056       0.006      0.010
 C2   C1   C1B  C3 #3         30 30 30  2         3.475       0.003      0.010
 C3   C1   C1B  C2 #2          2 30 30 30        -5.056       0.006      0.010
 C1   C2   C8   C2B #14       30 30  2 30        -5.052       0.006      0.010
 C1   C2   C2B  C8 #8         30 30 30  2         3.472       0.003      0.010
 C8   C2   C2B  C1 #1          2 30 30 30        -5.052       0.006      0.010
 C1   C3   C4   C6 #6         30  2  4  4        -7.612       0.025      0.020
 C1   C3   C6   C4 #4         30  2  4  4         7.612       0.025      0.020
 C4   C3   C6   C1 #1          4  2  4 30        -7.005       0.022      0.020
 C2   C8   C9   C11 #11       30  2  4  4        -7.612       0.025      0.020
 C2   C8   C11  C9 #9         30  2  4  4         7.612       0.025      0.020
 C9   C8   C11  C2 #2          4  2  4 30        -7.005       0.022      0.020
 C1   C1B  C2B  C3B #15       30 30 30  2        -3.475       0.003      0.010
 C1   C1B  C3B  C2B #14       30 30  2 30         5.057       0.006      0.010
 C2B  C1B  C3B  C1 #1         30 30  2 30        -5.057       0.006      0.010
 C2   C2B  C1B  C8B #16       30 30 30  2        -3.472       0.003      0.010
 C2   C2B  C8B  C1B #13       30 30  2 30         5.051       0.006      0.010
 C1B  C2B  C8B  C2 #2         30 30  2 30        -5.051       0.006      0.010
 C1B  C3B  C4B  C6B #18       30  2  4  4        -7.612       0.025      0.020
 C1B  C3B  C6B  C4B #17       30  2  4  4         7.612       0.025      0.020
 C4B  C3B  C6B  C1B #13        4  2  4 30        -7.005       0.022      0.020
 C2B  C8B  C9B  C11B #20      30  2  4  4        -7.614       0.025      0.020
 C2B  C8B  C11B C9B #19       30  2  4  4         7.615       0.025      0.020
 C9B  C8B  C11B C2B #14        4  2  4 30        -7.007       0.022      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3447


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C8 #8      C9       30  30   2   4     0       0.845     0.003   0.000  12.000   0.000
 C1   C2 #2      C8 #8      C11      30  30   2   4     0     171.784     0.245   0.000  12.000   0.000
 C1   C2 #2      C2B #14    C1B      30  30  30  30     4     -27.857     0.393   0.000   1.800   0.000
 C1   C2 #2      C2B #14    C8B      30  30  30   2     1     147.082     0.532   0.000   1.800   0.000
 C1   C1B #13    C2B #14    C2       30  30  30  30     4      27.857     0.393   0.000   1.800   0.000
 C1   C1B #13    C2B #14    C8B      30  30  30   2     1    -147.082     0.532   0.000   1.800   0.000
 C1   C1B #13    C3B #15    C4B      30  30   2   4     0    -171.781     0.245   0.000  12.000   0.000
 C1   C1B #13    C3B #15    C6B      30  30   2   4     0      -0.841     0.003   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C4       30  30   2   4     0       0.843     0.003   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C6       30  30   2   4     0     171.782     0.245   0.000  12.000   0.000
 C2   C1 #1      C1B #13    C2B      30  30  30  30     4     -27.857     0.393   0.000   1.800   0.000
 C2   C1 #1      C1B #13    C3B      30  30  30   2     1     147.077     0.532   0.000   1.800   0.000
 C2   C2B #14    C1B #13    C3B      30  30  30   2     1    -147.076     0.532   0.000   1.800   0.000
 C2   C2B #14    C8B #16    C9B      30  30   2   4     0    -171.785     0.245   0.000  12.000   0.000
 C2   C2B #14    C8B #16    C11B     30  30   2   4     0      -0.848     0.003   0.000  12.000   0.000
 C3   C1 #1      C2 #2      C8        2  30  30   2     1      37.984     0.682   0.000   1.800   0.000
 C3   C1 #1      C2 #2      C2B       2  30  30  30     1    -147.077     0.532   0.000   1.800   0.000
 C3   C1 #1      C1B #13    C2B       2  30  30  30     1     147.078     0.532   0.000   1.800   0.000
 C3   C1 #1      C1B #13    C3B       2  30  30   2     1     -37.988     0.682   0.000   1.800   0.000
 C4   C3 #3      C1 #1      C1B       4   2  30  30     0    -171.781     0.245   0.000  12.000   0.000
 C6   C3 #3      C1 #1      C1B       4   2  30  30     0      -0.842     0.003   0.000  12.000   0.000
 C8   C2 #2      C1 #1      C1B       2  30  30  30     1    -147.082     0.532   0.000   1.800   0.000
 C8   C2 #2      C2B #14    C1B       2  30  30  30     1     147.082     0.532   0.000   1.800   0.000
 C8   C2 #2      C2B #14    C8B       2  30  30   2     1     -37.979     0.682   0.000   1.800   0.000
 C9   C8 #8      C2 #2      C2B       4   2  30  30     0    -171.785     0.245   0.000  12.000   0.000
 C11  C8 #8      C2 #2      C2B       4   2  30  30     0      -0.846     0.003   0.000  12.000   0.000
 C1B  C1 #1      C2 #2      C2B      30  30  30  30     4      27.857     0.393   0.000   1.800   0.000
 C1B  C2B #14    C8B #16    C9B      30  30   2   4     0       0.846     0.003   0.000  12.000   0.000
 C1B  C2B #14    C8B #16    C11B     30  30   2   4     0     171.783     0.245   0.000  12.000   0.000
 C2B  C1B #13    C3B #15    C4B      30  30   2   4     0       0.842     0.003   0.000  12.000   0.000
 C2B  C1B #13    C3B #15    C6B      30  30   2   4     0     171.781     0.245   0.000  12.000   0.000
 C3B  C1B #13    C2B #14    C8B       2  30  30   2     1      37.984     0.682   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =    10.5343


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -12.343     9.274    42.926   -33.652   -23.598     1.982

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C2 #2       3.198    0.789    1.550   -0.761   -1.170  4.174  0.068 
 N5 #5      C1 #1       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N5 #5      C2 #2       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 C6 #6      C2 #2       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C6 #6      N5 #5       3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N7 #7      C1 #1       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N7 #7      C4 #4       3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N7 #7      N5 #5       4.373   -0.051    0.016   -0.067   23.304  3.890  0.072 
 C8 #8      C3 #3       3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C8 #8      C4 #4       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C8 #8      N5 #5       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 C9 #9      C1 #1       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C9 #9      C3 #3       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C9 #9      C4 #4       3.296    0.462    1.069   -0.608   24.031  4.154  0.068 
 C9 #9      N5 #5       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N10 #10    C1 #1       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N10 #10    C2 #2       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N10 #10    C3 #3       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N10 #10    C4 #4       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N10 #10    N5 #5       3.415    0.024    0.361   -0.337   29.739  3.890  0.072 
 C11 #11    C1 #1       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C11 #11    N10 #10     3.438    0.096    0.482   -0.385  -19.573  4.032  0.068 
 N12 #12    C2 #2       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N12 #12    C9 #9       3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N12 #12    N10 #10     4.372   -0.051    0.016   -0.067   23.304  3.890  0.072 
 C1B #13    C4 #4       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C1B #13    C6 #6       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C1B #13    N7 #7       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 C1B #13    C8 #8       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C1B #13    C9 #9       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C1B #13    C11 #11     4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C2B #14    C3 #3       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C2B #14    C4 #4       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C2B #14    C6 #6       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C2B #14    C9 #9       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C2B #14    C11 #11     3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C2B #14    N12 #12     3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 C3B #15    C2 #2       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C3B #15    C3 #3       3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C3B #15    C6 #6       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C3B #15    N7 #7       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 C3B #15    C8 #8       4.492   -0.059    0.028   -0.086    1.895  4.193  0.068 
 C8B #16    C1 #1       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C8B #16    C3 #3       4.492   -0.059    0.028   -0.086    1.895  4.193  0.068 
 C8B #16    C8 #8       3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C8B #16    C11 #11     3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C8B #16    N12 #12     4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 C8B #16    C3B #15     3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C4B #17    C1 #1       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C4B #17    C2 #2       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C4B #17    C2B #14     3.198    0.789    1.550   -0.761   -1.170  4.174  0.068 
 C4B #17    C8B #16     3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C6B #18    C1 #1       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C6B #18    C2 #2       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C6B #18    C3 #3       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C6B #18    C6 #6       3.296    0.462    1.069   -0.608   24.030  4.154  0.068 
 C6B #18    N7 #7       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 C6B #18    C2B #14     3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C9B #19    C1 #1       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C9B #19    C2 #2       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C9B #19    C1B #13     3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C9B #19    C3B #15     3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C9B #19    C4B #17     3.296    0.462    1.069   -0.608   24.031  4.154  0.068 
 C11B #20   C1 #1       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C11B #20   C2 #2       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C11B #20   C8 #8       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C11B #20   C11 #11     3.296    0.462    1.069   -0.608   24.030  4.154  0.068 
 C11B #20   N12 #12     3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 C11B #20   C1B #13     3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 N5B #21    C1B #13     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N5B #21    C2B #14     3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N5B #21    C8B #16     4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N5B #21    C6B #18     3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N5B #21    C9B #19     3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N7B #22    C1 #1       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N7B #22    C3 #3       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N7B #22    C6 #6       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N7B #22    N7 #7       3.415    0.024    0.361   -0.337   29.740  3.890  0.072 
 N7B #22    C1B #13     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N7B #22    C4B #17     3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N7B #22    N5B #21     4.373   -0.051    0.016   -0.067   23.304  3.890  0.072 
 N10B #23   C1B #13     3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N10B #23   C2B #14     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N10B #23   C3B #15     4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N10B #23   C4B #17     3.478    0.064    0.422   -0.358  -25.805  4.032  0.068 
 N10B #23   C11B #20    3.438    0.096    0.482   -0.385  -19.573  4.032  0.068 
 N10B #23   N5B #21     3.416    0.024    0.361   -0.337   29.739  3.890  0.072 
 N12B #24   C2 #2       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N12B #24   C8 #8       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N12B #24   C11 #11     3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N12B #24   N12 #12     3.415    0.024    0.361   -0.337   29.740  3.890  0.072 
 N12B #24   C2B #14     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N12B #24   C9B #19     3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N12B #24   N10B #23    4.372   -0.051    0.016   -0.067   23.304  3.890  0.072 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BEWCUB

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         2    C3 #3         2    C4 #4         1
 C5 #5        20    C6 #6        30    C7 #7         3    C8 #8         2
 S9 #9        17    C10 #10       2    C11 #11       2    N12 #12      10
 C13 #13       3    O14 #14       7    C15 #15       1    O16 #16       7
 C17 #17       1    C18 #18       1    O19 #19       6    C20 #20       3
 O21 #21       7    C22 #22       1    O23 #23       7    C24 #24       3
 O25 #25       7    O26 #26       6    C27 #27       1    C28 #28      37
 C29 #29      37    C30 #30      37    C31 #31      37    C32 #32      37
 C33 #33      37    N34 #34      45    O35 #35      32    O36 #36      32
 H1 #37        5    H2 #38        5    H3 #39        5    H4 #40        5
 H5 #41        5    H6 #42       28    H7 #43        5    H8 #44        5
 H9 #45        5    H10 #46       5    H11 #47       5    H12 #48       5
 H13 #49       5    H14 #50       5    H15 #51       5    H16 #52       5
 H17 #53       5    H18 #54       5    H19 #55       5    H20 #56       5
 H21 #57       5    H22 #58       5    H23 #59       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       C=C    C3 #3       C=C    C4 #4       CR  
 C5 #5       CR4R   C6 #6       CE4R   C7 #7       C=ON   C8 #8       C=C 
 S9 #9       S=O    C10 #10     C=C    C11 #11     C=C    N12 #12     NC=O
 C13 #13     C=ON   O14 #14     O=CN   C15 #15     CR     O16 #16     O=S 
 C17 #17     CR     C18 #18     CR     O19 #19     OC=O   C20 #20     COO 
 O21 #21     O=CO   C22 #22     CR     O23 #23     O=CN   C24 #24     COO 
 O25 #25     O=CO   O26 #26     OC=O   C27 #27     CR     C28 #28     CB  
 C29 #29     CB     C30 #30     CB     C31 #31     CB     C32 #32     CB  
 C33 #33     CB     N34 #34     NO2    O35 #35     O2N    O36 #36     O2N 
 H1 #37      HC     H2 #38      HC     H3 #39      HC     H4 #40      HC  
 H5 #41      HC     H6 #42      HNCO   H7 #43      HC     H8 #44      HC  
 H9 #45      HC     H10 #46     HC     H11 #47     HC     H12 #48     HC  
 H13 #49     HC     H14 #50     HC     H15 #51     HC     H16 #52     HC  
 H17 #53     HC     H18 #54     HC     H19 #55     HC     H20 #56     HC  
 H21 #57     HC     H22 #58     HC     H23 #59     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.394    C2 #2      0.123    C3 #3     -0.082    C4 #4      0.138
 C5 #5      0.363    C6 #6     -0.240    C7 #7      0.701    C8 #8     -0.245
 S9 #9      0.388    C10 #10   -0.094    C11 #11   -0.041    N12 #12   -0.539
 C13 #13    0.569    O14 #14   -0.570    C15 #15    0.061    O16 #16   -0.500
 C17 #17    0.138    C18 #18    0.418    O19 #19   -0.430    C20 #20    0.659
 O21 #21   -0.570    C22 #22    0.061    O23 #23   -0.570    C24 #24    0.706
 O25 #25   -0.570    O26 #26   -0.430    C27 #27    0.423    C28 #28   -0.143
 C29 #29   -0.150    C30 #30   -0.150    C31 #31    0.133    C32 #32   -0.150
 C33 #33   -0.150    N34 #34    0.907    O35 #35   -0.520    O36 #36   -0.520
 H1 #37     0.000    H2 #38     0.000    H3 #39     0.000    H4 #40     0.150
 H5 #41     0.150    H6 #42     0.370    H7 #43     0.000    H8 #44     0.000
 H9 #45     0.000    H10 #46    0.000    H11 #47    0.000    H12 #48    0.000
 H13 #49    0.000    H14 #50    0.000    H15 #51    0.000    H16 #52    0.000
 H17 #53    0.000    H18 #54    0.000    H19 #55    0.000    H20 #56    0.150
 H21 #57    0.150    H22 #58    0.150    H23 #59    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 S9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N12 #12    0.000
 C13 #13    0.000    O14 #14    0.000    C15 #15    0.000    O16 #16    0.000
 C17 #17    0.000    C18 #18    0.000    O19 #19    0.000    C20 #20    0.000
 O21 #21    0.000    C22 #22    0.000    O23 #23    0.000    C24 #24    0.000
 O25 #25    0.000    O26 #26    0.000    C27 #27    0.000    C28 #28    0.000
 C29 #29    0.000    C30 #30    0.000    C31 #31    0.000    C32 #32    0.000
 C33 #33    0.000    N34 #34    0.000    O35 #35    0.000    O36 #36    0.000
 H1 #37     0.000    H2 #38     0.000    H3 #39     0.000    H4 #40     0.000
 H5 #41     0.000    H6 #42     0.000    H7 #43     0.000    H8 #44     0.000
 H9 #45     0.000    H10 #46    0.000    H11 #47    0.000    H12 #48    0.000
 H13 #49    0.000    H14 #50    0.000    H15 #51    0.000    H16 #52    0.000
 H17 #53    0.000    H18 #54    0.000    H19 #55    0.000    H20 #56    0.000
 H21 #57    0.000    H22 #58    0.000    H23 #59    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.60970
 
 Bond Stretching          4.74997
 Angle Bending           20.68285
 Out-of-Plane Bending    -4.39082
 Stretch-Bend             0.13684
 Bond Torsion
     Rotatable Bonds      3.00784
     Ring Bonds          21.64335
     Total Torsion       24.65119
 Nonbonded
     vdW Repulsion      117.61223
     vdW Attraction     -69.43040
     Net vdW             48.18183
 Electrostatic          -41.40216
 
     RMS gradient =  1.55E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    2     0      1.387    1.362    0.025     0.279     6.329
 N1 #1      C5 #5         10   20     0      1.483    1.456    0.027     0.205     4.240
 N1 #1      C7 #7         10    3     0      1.370    1.369    0.001     0.001     5.829
 C2 #2      C3 #3          2    2     0      1.342    1.333    0.009     0.055     9.505
 C2 #2      C24 #24        2    3     1      1.491    1.468    0.023     0.172     4.565
 C3 #3      C4 #4          2    1     0      1.500    1.482    0.018     0.103     4.539
 C3 #3      S9 #9          2   17     0      1.766    1.773   -0.007     0.011     3.247
 C4 #4      C5 #5          1   20     0      1.529    1.504    0.025     0.195     4.650
 C4 #4      H1 #37         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H2 #38         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      C6 #6         20   30     0      1.514    1.507    0.007     0.015     3.977
 C5 #5      H3 #39        20    5     0      1.098    1.093    0.005     0.008     4.852
 C6 #6      C7 #7         30    3     1      1.465    1.471   -0.006     0.011     4.481
 C6 #6      C8 #8         30    2     0      1.346    1.331    0.015     0.133     8.166
 C7 #7      O23 #23        3    7     0      1.212    1.222   -0.010     0.091    12.950
 C8 #8      C17 #17        2    1     0      1.509    1.482    0.027     0.231     4.539
 C8 #8      C18 #18        2    1     0      1.518    1.482    0.036     0.384     4.539
 S9 #9      C10 #10       17    2     0      1.793    1.773    0.020     0.092     3.247
 S9 #9      O16 #16       17    7     0      1.500    1.500    0.000     0.000     8.770
 C10 #10    C11 #11        2    2     0      1.339    1.333    0.006     0.026     9.505
 C10 #10    H4 #40         2    5     0      1.084    1.083    0.001     0.000     5.170
 C11 #11    N12 #12        2   10     0      1.374    1.362    0.012     0.069     6.329
 C11 #11    H5 #41         2    5     0      1.090    1.083    0.007     0.019     5.170
 N12 #12    C13 #13       10    3     0      1.384    1.369    0.015     0.090     5.829
 N12 #12    H6 #42        10   28     0      1.013    1.015   -0.002     0.001     6.663
 C13 #13    O14 #14        3    7     0      1.228    1.222    0.006     0.030    12.950
 C13 #13    C15 #15        3    1     0      1.506    1.492    0.014     0.058     4.190
 C15 #15    H7 #43         1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #15    H8 #44         1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #15    H9 #45         1    5     0      1.094    1.093    0.001     0.000     4.766
 C17 #17    H10 #46        1    5     0      1.095    1.093    0.002     0.002     4.766
 C17 #17    H11 #47        1    5     0      1.093    1.093    0.000     0.000     4.766
 C17 #17    H12 #48        1    5     0      1.095    1.093    0.002     0.001     4.766
 C18 #18    O19 #19        1    6     0      1.431    1.418    0.013     0.063     5.047
 C18 #18    H13 #49        1    5     0      1.097    1.093    0.004     0.005     4.766
 C18 #18    H14 #50        1    5     0      1.097    1.093    0.004     0.005     4.766
 O19 #19    C20 #20        6    3     0      1.361    1.355    0.006     0.017     5.801
 C20 #20    O21 #21        3    7     0      1.222    1.222    0.000     0.000    12.950
 C20 #20    C22 #22        3    1     0      1.498    1.492    0.006     0.011     4.190
 C22 #22    H15 #51        1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #22    H16 #52        1    5     0      1.094    1.093    0.001     0.000     4.766
 C22 #22    H17 #53        1    5     0      1.093    1.093    0.000     0.000     4.766
 C24 #24    O25 #25        3    7     0      1.222    1.222    0.000     0.000    12.950
 C24 #24    O26 #26        3    6     0      1.355    1.355    0.000     0.000     5.801
 O26 #26    C27 #27        6    1     0      1.432    1.418    0.014     0.071     5.047
 C27 #27    C28 #28        1   37     0      1.510    1.486    0.024     0.194     4.957
 C27 #27    H18 #54        1    5     0      1.096    1.093    0.003     0.003     4.766
 C27 #27    H19 #55        1    5     0      1.097    1.093    0.004     0.005     4.766
 C28 #28    C29 #29       37   37     0      1.403    1.374    0.029     0.311     5.573
 C28 #28    C33 #33       37   37     0      1.404    1.374    0.030     0.334     5.573
 C29 #29    C30 #30       37   37     0      1.397    1.374    0.023     0.210     5.573
 C29 #29    H22 #58       37    5     0      1.089    1.084    0.005     0.009     5.306
 C30 #30    C31 #31       37   37     0      1.401    1.374    0.027     0.271     5.573
 C30 #30    H23 #59       37    5     0      1.088    1.084    0.004     0.006     5.306
 C31 #31    C32 #32       37   37     0      1.399    1.374    0.025     0.246     5.573
 C31 #31    N34 #34       37   45     0      1.468    1.431    0.037     0.426     4.705
 C32 #32    C33 #33       37   37     0      1.397    1.374    0.023     0.198     5.573
 C32 #32    H20 #56       37    5     0      1.088    1.084    0.004     0.006     5.306
 C33 #33    H21 #57       37    5     0      1.090    1.084    0.006     0.014     5.306
 N34 #34    O35 #35       45   32     0      1.240    1.233    0.007     0.031     9.420
 N34 #34    O36 #36       45   32     0      1.239    1.233    0.006     0.028     9.420

      TOTAL BOND STRAIN ENERGY =     4.7500


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     2   10   20    0     108.200    111.544     -3.344      0.284      1.132
 C2   N1 #1      C7     2   10    3    0     119.715    120.703     -0.988      0.022      1.000
 C5   N1 #1      C7    20   10    3    4      93.191     93.349     -0.158      0.001      1.371
 N1   C2 #2      C3    10    2    2    0     111.889    120.828     -8.939      1.866      1.003
 N1   C2 #2      C24   10    2    3    1     121.131    115.698      5.433      0.647      1.039
 C3   C2 #2      C24    2    2    3    1     126.974    111.297     15.677      2.615      0.545
 C2   C3 #3      C4     2    2    1    0     111.151    122.141    -10.990      1.916      0.672
 C2   C3 #3      S9     2    2   17    0     125.525    117.167      8.358      1.409      0.977
 C4   C3 #3      S9     1    2   17    0     123.267    121.868      1.399      0.038      0.883
 C3   C4 #4      C5     2    1   20    0     102.236    107.448     -5.212      0.650      1.053
 C3   C4 #4      H1     2    1    5    0     111.344    110.292      1.052      0.015      0.632
 C3   C4 #4      H2     2    1    5    0     111.004    110.292      0.712      0.007      0.632
 C5   C4 #4      H1    20    1    5    0     112.396    111.000      1.396      0.030      0.706
 C5   C4 #4      H2    20    1    5    0     110.631    111.000     -0.369      0.002      0.706
 H1   C4 #4      H2     5    1    5    0     109.117    108.836      0.281      0.001      0.516
 N1   C5 #5      C4    10   20    1    0     105.896    110.057     -4.161      0.430      1.100
 N1   C5 #5      C6    10   20   30    4      85.996     86.657     -0.661      0.015      1.507
 N1   C5 #5      H3    10   20    5    0     111.018    112.010     -0.992      0.014      0.663
 C4   C5 #5      C6     1   20   30    0     120.308    115.220      5.088      0.497      0.908
 C4   C5 #5      H3     1   20    5    0     113.281    114.057     -0.776      0.006      0.417
 C6   C5 #5      H3    30   20    5    0     115.910    116.038     -0.128      0.000      0.688
 C5   C6 #6      C7    20   30    3    7      88.225     89.957     -1.732      0.085      1.280
 C5   C6 #6      C8    20   30    2    0     136.749    132.187      4.562      0.321      0.727
 C7   C6 #6      C8     3   30    2    1     135.019    128.756      6.263      0.640      0.778
 N1   C7 #7      C6    10    3   30    7      92.191     90.508      1.683      0.088      1.438
 N1   C7 #7      O23   10    3    7    0     132.975    127.152      5.823      0.647      0.907
 C6   C7 #7      O23   30    3    7    1     134.602    129.010      5.592      0.640      0.972
 C6   C8 #8      C17   30    2    1    0     122.545    124.605     -2.060      0.078      0.826
 C6   C8 #8      C18   30    2    1    0     124.632    124.605      0.027      0.000      0.826
 C17  C8 #8      C18    1    2    1    0     112.823    118.043     -5.220      0.466      0.752
 C3   S9 #9      C10    2   17    2    0      99.708     97.901      1.807      0.093      1.313
 C3   S9 #9      O16    2   17    7    0     104.654    105.412     -0.758      0.019      1.478
 C10  S9 #9      O16    2   17    7    0     105.861    105.412      0.449      0.007      1.478
 S9   C10 #10    C11   17    2    2    0     119.627    117.167      2.460      0.127      0.977
 S9   C10 #10    H4    17    2    5    0     119.202    124.000     -4.798      0.257      0.492
 C11  C10 #10    H4     2    2    5    0     121.167    121.004      0.163      0.000      0.535
 C10  C11 #11    N12    2    2   10    0     122.491    120.828      1.663      0.060      1.003
 C10  C11 #11    H5     2    2    5    0     121.686    121.004      0.682      0.005      0.535
 N12  C11 #11    H5    10    2    5    0     115.823    114.859      0.964      0.014      0.667
 C11  N12 #12    C13    2   10    3    0     122.912    120.703      2.209      0.105      1.000
 C11  N12 #12    H6     2   10   28    0     118.619    118.553      0.066      0.000      0.638
 C13  N12 #12    H6     3   10   28    0     118.468    120.277     -1.809      0.042      0.575
 N12  C13 #13    O14   10    3    7    0     124.574    127.152     -2.578      0.134      0.907
 N12  C13 #13    C15   10    3    1    0     113.599    112.735      0.864      0.016      0.984
 O14  C13 #13    C15    7    3    1    0     121.799    124.410     -2.611      0.143      0.938
 C13  C15 #15    H7     3    1    5    0     111.506    108.385      3.121      0.136      0.650
 C13  C15 #15    H8     3    1    5    0     109.157    108.385      0.772      0.008      0.650
 C13  C15 #15    H9     3    1    5    0     109.140    108.385      0.755      0.008      0.650
 H7   C15 #15    H8     5    1    5    0     109.258    108.836      0.422      0.002      0.516
 H7   C15 #15    H9     5    1    5    0     108.063    108.836     -0.773      0.007      0.516
 H8   C15 #15    H9     5    1    5    0     109.696    108.836      0.860      0.008      0.516
 C8   C17 #17    H10    2    1    5    0     110.147    110.292     -0.145      0.000      0.632
 C8   C17 #17    H11    2    1    5    0     112.813    110.292      2.521      0.087      0.632
 C8   C17 #17    H12    2    1    5    0     110.167    110.292     -0.125      0.000      0.632
 H10  C17 #17    H11    5    1    5    0     107.486    108.836     -1.350      0.021      0.516
 H10  C17 #17    H12    5    1    5    0     108.450    108.836     -0.386      0.002      0.516
 H11  C17 #17    H12    5    1    5    0     107.633    108.836     -1.203      0.017      0.516
 C8   C18 #18    O19    2    1    6    0     110.980    108.699      2.281      0.121      1.074
 C8   C18 #18    H13    2    1    5    0     108.969    110.292     -1.323      0.024      0.632
 C8   C18 #18    H14    2    1    5    0     108.925    110.292     -1.367      0.026      0.632
 O19  C18 #18    H13    6    1    5    0     109.274    108.577      0.697      0.008      0.781
 O19  C18 #18    H14    6    1    5    0     109.027    108.577      0.450      0.003      0.781
 H13  C18 #18    H14    5    1    5    0     109.650    108.836      0.814      0.007      0.516
 C18  O19 #19    C20    1    6    3    0     113.599    108.055      5.544      0.598      0.923
 O19  C20 #20    O21    6    3    7    0     125.364    124.425      0.939      0.022      1.155
 O19  C20 #20    C22    6    3    1    0     109.968    109.716      0.252      0.001      1.043
 O21  C20 #20    C22    7    3    1    0     124.667    124.410      0.257      0.001      0.938
 C20  C22 #22    H15    3    1    5    0     109.818    108.385      1.433      0.029      0.650
 C20  C22 #22    H16    3    1    5    0     109.362    108.385      0.977      0.014      0.650
 C20  C22 #22    H17    3    1    5    0     109.789    108.385      1.404      0.028      0.650
 H15  C22 #22    H16    5    1    5    0     108.581    108.836     -0.255      0.001      0.516
 H15  C22 #22    H17    5    1    5    0     110.600    108.836      1.764      0.035      0.516
 H16  C22 #22    H17    5    1    5    0     108.659    108.836     -0.177      0.000      0.516
 C2   C24 #24    O25    2    3    7    1     124.374    122.623      1.751      0.062      0.936
 C2   C24 #24    O26    2    3    6    1     110.068    106.510      3.558      0.252      0.932
 O25  C24 #24    O26    7    3    6    0     125.535    124.425      1.110      0.031      1.155
 C24  O26 #26    C27    3    6    1    0     115.634    108.055      7.579      1.101      0.923
 O26  C27 #27    C28    6    1   37    0     110.865    107.978      2.887      0.157      0.878
 O26  C27 #27    H18    6    1    5    0     107.473    108.577     -1.104      0.021      0.781
 O26  C27 #27    H19    6    1    5    0     110.932    108.577      2.355      0.093      0.781
 C28  C27 #27    H18   37    1    5    0     108.762    109.491     -0.729      0.007      0.627
 C28  C27 #27    H19   37    1    5    0     112.242    109.491      2.751      0.102      0.627
 H18  C27 #27    H19    5    1    5    0     106.324    108.836     -2.512      0.073      0.516
 C27  C28 #28    C29    1   37   37    0     120.522    120.419      0.103      0.000      0.803
 C27  C28 #28    C33    1   37   37    0     120.277    120.419     -0.142      0.000      0.803
 C29  C28 #28    C33   37   37   37    0     119.201    119.977     -0.776      0.009      0.669
 C28  C29 #29    C30   37   37   37    0     120.545    119.977      0.568      0.005      0.669
 C28  C29 #29    H22   37   37    5    0     120.342    120.571     -0.229      0.001      0.563
 C30  C29 #29    H22   37   37    5    0     119.109    120.571     -1.462      0.027      0.563
 C29  C30 #30    C31   37   37   37    0     119.563    119.977     -0.414      0.003      0.669
 C29  C30 #30    H23   37   37    5    0     119.122    120.571     -1.449      0.026      0.563
 C31  C30 #30    H23   37   37    5    0     121.314    120.571      0.743      0.007      0.563
 C30  C31 #31    C32   37   37   37    0     120.544    119.977      0.567      0.005      0.669
 C30  C31 #31    N34   37   37   45    0     119.706    112.337      7.369      1.258      1.114
 C32  C31 #31    N34   37   37   45    0     119.750    112.337      7.413      1.273      1.114
 C31  C32 #32    C33   37   37   37    0     119.441    119.977     -0.536      0.004      0.669
 C31  C32 #32    H20   37   37    5    0     121.543    120.571      0.972      0.012      0.563
 C33  C32 #32    H20   37   37    5    0     119.015    120.571     -1.556      0.030      0.563
 C28  C33 #33    C32   37   37   37    0     120.707    119.977      0.730      0.008      0.669
 C28  C33 #33    H21   37   37    5    0     120.119    120.571     -0.452      0.003      0.563
 C32  C33 #33    H21   37   37    5    0     119.165    120.571     -1.406      0.025      0.563
 C31  N34 #34    O35   37   45   32    0     117.721    117.857     -0.136      0.001      1.298
 C31  N34 #34    O36   37   45   32    0     117.835    117.857     -0.022      0.000      1.298
 O35  N34 #34    O36   32   45   32    0     124.443    128.036     -3.593      0.426      1.467

     TOTAL ANGLE STRAIN ENERGY =    20.6829


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     2   10   20    0     108.200     -3.344      0.025     -0.064      0.300
 C5   N1 #1      C2    20   10    2    0     108.200     -3.344      0.027     -0.067      0.300
 C2   N1 #1      C7     2   10    3    0     119.715     -0.988      0.025     -0.019      0.300
 C7   N1 #1      C2     3   10    2    0     119.715     -0.988      0.001     -0.001      0.300
 C5   N1 #1      C7    20   10    3    4      93.191     -0.158      0.027     -0.003      0.300
 C7   N1 #1      C5     3   10   20    4      93.191     -0.158      0.001      0.000      0.300
 N1   C2 #2      C3    10    2    2    0     111.889     -8.939      0.025     -0.171      0.300
 C3   C2 #2      N1     2    2   10    0     111.889     -8.939      0.009     -0.061      0.300
 N1   C2 #2      C24   10    2    3    1     121.131      5.433      0.025      0.104      0.300
 C24  C2 #2      N1     3    2   10    1     121.131      5.433      0.023      0.096      0.300
 C3   C2 #2      C24    2    2    3    2     126.974     15.677      0.009      0.055      0.155
 C24  C2 #2      C3     3    2    2    2     126.974     15.677      0.023      0.103      0.112
 C2   C3 #3      C4     2    2    1    0     111.151    -10.990      0.009     -0.051      0.207
 C4   C3 #3      C2     1    2    2    0     111.151    -10.990      0.018     -0.101      0.203
 C2   C3 #3      S9     2    2   17    0     125.525      8.358      0.009      0.057      0.300
 S9   C3 #3      C2    17    2    2    0     125.525      8.358     -0.007     -0.070      0.500
 C4   C3 #3      S9     1    2   17    0     123.267      1.399      0.018      0.019      0.300
 S9   C3 #3      C4    17    2    1    0     123.267      1.399     -0.007     -0.012      0.500
 C3   C4 #4      C5     2    1   20    0     102.236     -5.212      0.018     -0.071      0.300
 C5   C4 #4      C3    20    1    2    0     102.236     -5.212      0.025     -0.097      0.300
 C3   C4 #4      H1     2    1    5    0     111.344      1.052      0.018      0.011      0.234
 H1   C4 #4      C3     5    1    2    0     111.344      1.052      0.002      0.000      0.088
 C3   C4 #4      H2     2    1    5    0     111.004      0.712      0.018      0.008      0.234
 H2   C4 #4      C3     5    1    2    0     111.004      0.712      0.002      0.000      0.088
 C5   C4 #4      H1    20    1    5    0     112.396      1.396      0.025      0.028      0.327
 H1   C4 #4      C5     5    1   20    0     112.396      1.396      0.002      0.001      0.069
 C5   C4 #4      H2    20    1    5    0     110.631     -0.369      0.025     -0.008      0.327
 H2   C4 #4      C5     5    1   20    0     110.631     -0.369      0.002      0.000      0.069
 H1   C4 #4      H2     5    1    5    0     109.117      0.281      0.002      0.000      0.115
 H2   C4 #4      H1     5    1    5    0     109.117      0.281      0.002      0.000      0.115
 N1   C5 #5      C4    10   20    1    0     105.896     -4.161      0.027     -0.084      0.300
 C4   C5 #5      N1     1   20   10    0     105.896     -4.161      0.025     -0.078      0.300
 N1   C5 #5      C6    10   20   30    4      85.996     -0.661      0.027     -0.013      0.300
 C6   C5 #5      N1    30   20   10    4      85.996     -0.661      0.007     -0.004      0.300
 N1   C5 #5      H3    10   20    5    0     111.018     -0.992      0.027     -0.020      0.300
 H3   C5 #5      N1     5   20   10    0     111.018     -0.992      0.005     -0.001      0.100
 C4   C5 #5      C6     1   20   30    0     120.308      5.088      0.025      0.095      0.300
 C6   C5 #5      C4    30   20    1    0     120.308      5.088      0.007      0.028      0.300
 C4   C5 #5      H3     1   20    5    0     113.281     -0.776      0.025     -0.014      0.290
 H3   C5 #5      C4     5   20    1    0     113.281     -0.776      0.005     -0.001      0.098
 C6   C5 #5      H3    30   20    5    0     115.910     -0.128      0.007      0.000      0.123
 H3   C5 #5      C6     5   20   30    0     115.910     -0.128      0.005      0.000      0.108
 C5   C6 #6      C7    20   30    3    9      88.225     -1.732      0.007     -0.010      0.300
 C7   C6 #6      C5     3   30   20    9      88.225     -1.732     -0.006      0.008      0.300
 C5   C6 #6      C8    20   30    2    0     136.749      4.562      0.007      0.025      0.300
 C8   C6 #6      C5     2   30   20    0     136.749      4.562      0.015      0.052      0.300
 C7   C6 #6      C8     3   30    2    2     135.019      6.263     -0.006     -0.028      0.300
 C8   C6 #6      C7     2   30    3    2     135.019      6.263      0.015      0.072      0.300
 N1   C7 #7      C6    10    3   30   10      92.191      1.683      0.001      0.002      0.300
 C6   C7 #7      N1    30    3   10   10      92.191      1.683     -0.006     -0.008      0.300
 N1   C7 #7      O23   10    3    7    0     132.975      5.823      0.001      0.007      0.353
 O23  C7 #7      N1     7    3   10    0     132.975      5.823     -0.010     -0.110      0.771
 C6   C7 #7      O23   30    3    7    2     134.602      5.592     -0.006     -0.025      0.300
 O23  C7 #7      C6     7    3   30    2     134.602      5.592     -0.010     -0.041      0.300
 C6   C8 #8      C17   30    2    1    0     122.545     -2.060      0.015     -0.024      0.300
 C17  C8 #8      C6     1    2   30    0     122.545     -2.060      0.027     -0.042      0.300
 C6   C8 #8      C18   30    2    1    0     124.632      0.027      0.015      0.000      0.300
 C18  C8 #8      C6     1    2   30    0     124.632      0.027      0.036      0.001      0.300
 C17  C8 #8      C18    1    2    1    0     112.823     -5.220      0.027     -0.090      0.250
 C18  C8 #8      C17    1    2    1    0     112.823     -5.220      0.036     -0.116      0.250
 C3   S9 #9      C10    2   17    2    0      99.708      1.807     -0.007     -0.009      0.300
 C10  S9 #9      C3     2   17    2    0      99.708      1.807      0.020      0.028      0.300
 C3   S9 #9      O16    2   17    7    0     104.654     -0.758     -0.007      0.004      0.300
 O16  S9 #9      C3     7   17    2    0     104.654     -0.758      0.000      0.000      0.300
 C10  S9 #9      O16    2   17    7    0     105.861      0.449      0.020      0.007      0.300
 O16  S9 #9      C10    7   17    2    0     105.861      0.449      0.000      0.000      0.300
 S9   C10 #10    C11   17    2    2    0     119.627      2.460      0.020      0.062      0.500
 C11  C10 #10    S9     2    2   17    0     119.627      2.460      0.006      0.012      0.300
 S9   C10 #10    H4    17    2    5    0     119.202     -4.798      0.020     -0.085      0.350
 H4   C10 #10    S9     5    2   17    0     119.202     -4.798      0.001     -0.001      0.050
 C11  C10 #10    H4     2    2    5    0     121.167      0.163      0.006      0.001      0.207
 H4   C10 #10    C11    5    2    2    0     121.167      0.163      0.001      0.000      0.157
 C10  C11 #11    N12    2    2   10    0     122.491      1.663      0.006      0.008      0.300
 N12  C11 #11    C10   10    2    2    0     122.491      1.663      0.012      0.016      0.300
 C10  C11 #11    H5     2    2    5    0     121.686      0.682      0.006      0.002      0.207
 H5   C11 #11    C10    5    2    2    0     121.686      0.682      0.007      0.002      0.157
 N12  C11 #11    H5    10    2    5    0     115.823      0.964      0.012      0.009      0.300
 H5   C11 #11    N12    5    2   10    0     115.823      0.964      0.007      0.002      0.100
 C11  N12 #12    C13    2   10    3    0     122.912      2.209      0.012      0.021      0.300
 C13  N12 #12    C11    3   10    2    0     122.912      2.209      0.015      0.025      0.300
 C11  N12 #12    H6     2   10   28    0     118.619      0.066      0.012      0.001      0.300
 H6   N12 #12    C11   28   10    2    0     118.619      0.066     -0.002      0.000      0.100
 C13  N12 #12    H6     3   10   28    0     118.468     -1.809      0.015     -0.009      0.137
 H6   N12 #12    C13   28   10    3    0     118.468     -1.809     -0.002      0.001      0.066
 N12  C13 #13    O14   10    3    7    0     124.574     -2.578      0.015     -0.034      0.353
 O14  C13 #13    N12    7    3   10    0     124.574     -2.578      0.006     -0.028      0.771
 N12  C13 #13    C15   10    3    1    0     113.599      0.864      0.015      0.024      0.732
 C15  C13 #13    N12    1    3   10    0     113.599      0.864      0.014      0.007      0.223
 O14  C13 #13    C15    7    3    1    0     121.799     -2.611      0.006     -0.032      0.856
 C15  C13 #13    O14    1    3    7    0     121.799     -2.611      0.014     -0.014      0.154
 C13  C15 #15    H7     3    1    5    0     111.506      3.121      0.014      0.017      0.157
 H7   C15 #15    C13    5    1    3    0     111.506      3.121      0.001      0.001      0.115
 C13  C15 #15    H8     3    1    5    0     109.157      0.772      0.014      0.004      0.157
 H8   C15 #15    C13    5    1    3    0     109.157      0.772      0.000      0.000      0.115
 C13  C15 #15    H9     3    1    5    0     109.140      0.755      0.014      0.004      0.157
 H9   C15 #15    C13    5    1    3    0     109.140      0.755      0.001      0.000      0.115
 H7   C15 #15    H8     5    1    5    0     109.258      0.422      0.001      0.000      0.115
 H8   C15 #15    H7     5    1    5    0     109.258      0.422      0.000      0.000      0.115
 H7   C15 #15    H9     5    1    5    0     108.063     -0.773      0.001      0.000      0.115
 H9   C15 #15    H7     5    1    5    0     108.063     -0.773      0.001      0.000      0.115
 H8   C15 #15    H9     5    1    5    0     109.696      0.860      0.000      0.000      0.115
 H9   C15 #15    H8     5    1    5    0     109.696      0.860      0.001      0.000      0.115
 C8   C17 #17    H10    2    1    5    0     110.147     -0.145      0.027     -0.002      0.234
 H10  C17 #17    C8     5    1    2    0     110.147     -0.145      0.002      0.000      0.088
 C8   C17 #17    H11    2    1    5    0     112.813      2.521      0.027      0.041      0.234
 H11  C17 #17    C8     5    1    2    0     112.813      2.521      0.000      0.000      0.088
 C8   C17 #17    H12    2    1    5    0     110.167     -0.125      0.027     -0.002      0.234
 H12  C17 #17    C8     5    1    2    0     110.167     -0.125      0.002      0.000      0.088
 H10  C17 #17    H11    5    1    5    0     107.486     -1.350      0.002     -0.001      0.115
 H11  C17 #17    H10    5    1    5    0     107.486     -1.350      0.000      0.000      0.115
 H10  C17 #17    H12    5    1    5    0     108.450     -0.386      0.002      0.000      0.115
 H12  C17 #17    H10    5    1    5    0     108.450     -0.386      0.002      0.000      0.115
 H11  C17 #17    H12    5    1    5    0     107.633     -1.203      0.000      0.000      0.115
 H12  C17 #17    H11    5    1    5    0     107.633     -1.203      0.002     -0.001      0.115
 C8   C18 #18    O19    2    1    6    0     110.980      2.281      0.036      0.037      0.183
 O19  C18 #18    C8     6    1    2    0     110.980      2.281      0.013      0.030      0.387
 C8   C18 #18    H13    2    1    5    0     108.969     -1.323      0.036     -0.028      0.234
 H13  C18 #18    C8     5    1    2    0     108.969     -1.323      0.004     -0.001      0.088
 C8   C18 #18    H14    2    1    5    0     108.925     -1.367      0.036     -0.029      0.234
 H14  C18 #18    C8     5    1    2    0     108.925     -1.367      0.004     -0.001      0.088
 O19  C18 #18    H13    6    1    5    0     109.274      0.697      0.013      0.010      0.436
 H13  C18 #18    O19    5    1    6    0     109.274      0.697      0.004      0.000      0.013
 O19  C18 #18    H14    6    1    5    0     109.027      0.450      0.013      0.007      0.436
 H14  C18 #18    O19    5    1    6    0     109.027      0.450      0.004      0.000      0.013
 H13  C18 #18    H14    5    1    5    0     109.650      0.814      0.004      0.001      0.115
 H14  C18 #18    H13    5    1    5    0     109.650      0.814      0.004      0.001      0.115
 C18  O19 #19    C20    1    6    3    0     113.599      5.544      0.013     -0.028     -0.153
 C20  O19 #19    C18    3    6    1    0     113.599      5.544      0.006      0.022      0.252
 O19  C20 #20    O21    6    3    7    0     125.364      0.939      0.006      0.007      0.494
 O21  C20 #20    O19    7    3    6    0     125.364      0.939      0.000      0.000      0.578
 O19  C20 #20    C22    6    3    1    0     109.968      0.252      0.006      0.003      0.732
 C22  C20 #20    O19    1    3    6    0     109.968      0.252      0.006      0.001      0.338
 O21  C20 #20    C22    7    3    1    0     124.667      0.257      0.000      0.000      0.856
 C22  C20 #20    O21    1    3    7    0     124.667      0.257      0.006      0.001      0.154
 C20  C22 #22    H15    3    1    5    0     109.818      1.433      0.006      0.003      0.157
 H15  C22 #22    C20    5    1    3    0     109.818      1.433      0.000      0.000      0.115
 C20  C22 #22    H16    3    1    5    0     109.362      0.977      0.006      0.002      0.157
 H16  C22 #22    C20    5    1    3    0     109.362      0.977      0.001      0.000      0.115
 C20  C22 #22    H17    3    1    5    0     109.789      1.404      0.006      0.003      0.157
 H17  C22 #22    C20    5    1    3    0     109.789      1.404      0.000      0.000      0.115
 H15  C22 #22    H16    5    1    5    0     108.581     -0.255      0.000      0.000      0.115
 H16  C22 #22    H15    5    1    5    0     108.581     -0.255      0.001      0.000      0.115
 H15  C22 #22    H17    5    1    5    0     110.600      1.764      0.000      0.000      0.115
 H17  C22 #22    H15    5    1    5    0     110.600      1.764      0.000      0.000      0.115
 H16  C22 #22    H17    5    1    5    0     108.659     -0.177      0.001      0.000      0.115
 H17  C22 #22    H16    5    1    5    0     108.659     -0.177      0.000      0.000      0.115
 C2   C24 #24    O25    2    3    7    1     124.374      1.751      0.023      0.022      0.214
 O25  C24 #24    C2     7    3    2    1     124.374      1.751      0.000      0.001      0.794
 C2   C24 #24    O26    2    3    6    1     110.068      3.558      0.023      0.090      0.429
 O26  C24 #24    C2     6    3    2    1     110.068      3.558      0.000      0.002      0.473
 O25  C24 #24    O26    7    3    6    0     125.535      1.110      0.000      0.000      0.578
 O26  C24 #24    O25    6    3    7    0     125.535      1.110      0.000      0.001      0.494
 C24  O26 #26    C27    3    6    1    0     115.634      7.579      0.000      0.002      0.252
 C27  O26 #26    C24    1    6    3    0     115.634      7.579      0.014     -0.041     -0.153
 O26  C27 #27    C28    6    1   37    0     110.865      2.887      0.014      0.032      0.310
 C28  C27 #27    O26   37    1    6    0     110.865      2.887      0.024      0.028      0.160
 O26  C27 #27    H18    6    1    5    0     107.473     -1.104      0.014     -0.017      0.436
 H18  C27 #27    O26    5    1    6    0     107.473     -1.104      0.003      0.000      0.013
 O26  C27 #27    H19    6    1    5    0     110.932      2.355      0.014      0.037      0.436
 H19  C27 #27    O26    5    1    6    0     110.932      2.355      0.004      0.000      0.013
 C28  C27 #27    H18   37    1    5    0     108.762     -0.729      0.024     -0.013      0.287
 H18  C27 #27    C28    5    1   37    0     108.762     -0.729      0.003      0.000      0.074
 C28  C27 #27    H19   37    1    5    0     112.242      2.751      0.024      0.047      0.287
 H19  C27 #27    C28    5    1   37    0     112.242      2.751      0.004      0.002      0.074
 H18  C27 #27    H19    5    1    5    0     106.324     -2.512      0.003     -0.002      0.115
 H19  C27 #27    H18    5    1    5    0     106.324     -2.512      0.004     -0.003      0.115
 C27  C28 #28    C29    1   37   37    0     120.522      0.103      0.024      0.003      0.485
 C29  C28 #28    C27   37   37    1    0     120.522      0.103      0.029      0.002      0.311
 C27  C28 #28    C33    1   37   37    0     120.277     -0.142      0.024     -0.004      0.485
 C33  C28 #28    C27   37   37    1    0     120.277     -0.142      0.030     -0.003      0.311
 C29  C28 #28    C33   37   37   37    0     119.201     -0.776      0.029      0.023     -0.411
 C33  C28 #28    C29   37   37   37    0     119.201     -0.776      0.030      0.024     -0.411
 C28  C29 #29    C30   37   37   37    0     120.545      0.568      0.029     -0.017     -0.411
 C30  C29 #29    C28   37   37   37    0     120.545      0.568      0.023     -0.014     -0.411
 C28  C29 #29    H22   37   37    5    0     120.342     -0.229      0.029     -0.004      0.250
 H22  C29 #29    C28    5   37   37    0     120.342     -0.229      0.005     -0.001      0.279
 C30  C29 #29    H22   37   37    5    0     119.109     -1.462      0.023     -0.022      0.250
 H22  C29 #29    C30    5   37   37    0     119.109     -1.462      0.005     -0.005      0.279
 C29  C30 #30    C31   37   37   37    0     119.563     -0.414      0.023      0.010     -0.411
 C31  C30 #30    C29   37   37   37    0     119.563     -0.414      0.027      0.011     -0.411
 C29  C30 #30    H23   37   37    5    0     119.122     -1.449      0.023     -0.021      0.250
 H23  C30 #30    C29    5   37   37    0     119.122     -1.449      0.004     -0.004      0.279
 C31  C30 #30    H23   37   37    5    0     121.314      0.743      0.027      0.012      0.250
 H23  C30 #30    C31    5   37   37    0     121.314      0.743      0.004      0.002      0.279
 C30  C31 #31    C32   37   37   37    0     120.544      0.567      0.027     -0.016     -0.411
 C32  C31 #31    C30   37   37   37    0     120.544      0.567      0.025     -0.015     -0.411
 C30  C31 #31    N34   37   37   45    0     119.706      7.369      0.027      0.148      0.300
 N34  C31 #31    C30   45   37   37    0     119.706      7.369      0.037      0.204      0.300
 C32  C31 #31    N34   37   37   45    0     119.750      7.413      0.025      0.142      0.300
 N34  C31 #31    C32   45   37   37    0     119.750      7.413      0.037      0.206      0.300
 C31  C32 #32    C33   37   37   37    0     119.441     -0.536      0.025      0.014     -0.411
 C33  C32 #32    C31   37   37   37    0     119.441     -0.536      0.023      0.013     -0.411
 C31  C32 #32    H20   37   37    5    0     121.543      0.972      0.025      0.015      0.250
 H20  C32 #32    C31    5   37   37    0     121.543      0.972      0.004      0.003      0.279
 C33  C32 #32    H20   37   37    5    0     119.015     -1.556      0.023     -0.022      0.250
 H20  C32 #32    C33    5   37   37    0     119.015     -1.556      0.004     -0.004      0.279
 C28  C33 #33    C32   37   37   37    0     120.707      0.730      0.030     -0.022     -0.411
 C32  C33 #33    C28   37   37   37    0     120.707      0.730      0.023     -0.017     -0.411
 C28  C33 #33    H21   37   37    5    0     120.119     -0.452      0.030     -0.008      0.250
 H21  C33 #33    C28    5   37   37    0     120.119     -0.452      0.006     -0.002      0.279
 C32  C33 #33    H21   37   37    5    0     119.165     -1.406      0.023     -0.020      0.250
 H21  C33 #33    C32    5   37   37    0     119.165     -1.406      0.006     -0.006      0.279
 C31  N34 #34    O35   37   45   32    0     117.721     -0.136      0.037     -0.004      0.300
 O35  N34 #34    C31   32   45   37    0     117.721     -0.136      0.007     -0.001      0.300
 C31  N34 #34    O36   37   45   32    0     117.835     -0.022      0.037     -0.001      0.300
 O36  N34 #34    C31   32   45   37    0     117.835     -0.022      0.006      0.000      0.300
 O35  N34 #34    O36   32   45   32    0     124.443     -3.593      0.007     -0.018      0.300
 O36  N34 #34    O35   32   45   32    0     124.443     -3.593      0.006     -0.018      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1368


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C5   C7 #7          2 10 20  3        57.115      -1.430     -0.020
 C2   N1   C7   C5 #5          2 10  3 20       -66.713      -1.951     -0.020
 C5   N1   C7   C2 #2         20 10  3  2        53.034      -1.233     -0.020
 N1   C2   C3   C24 #24       10  2  2  3        -0.698       0.000      0.020
 N1   C2   C24  C3 #3         10  2  3  2         0.756       0.000      0.020
 C3   C2   C24  N1 #1          2  2  3 10        -0.811       0.000      0.020
 C2   C3   C4   S9 #9          2  2  1 17        -2.176       0.002      0.020
 C2   C3   S9   C4 #4          2  2 17  1         2.493       0.003      0.020
 C4   C3   S9   C2 #2          1  2 17  2        -2.427       0.003      0.020
 C5   C6   C7   C8 #8         20 30  3  2        -0.575       0.000      0.010
 C5   C6   C8   C7 #7         20 30  2  3         0.839       0.000      0.010
 C7   C6   C8   C5 #5          3 30  2 20        -0.813       0.000      0.010
 N1   C7   C6   O23 #23       10  3 30  7         3.717       0.035      0.116
 N1   C7   O23  C6 #6         10  3  7 30        -5.079       0.066      0.116
 C6   C7   O23  N1 #1         30  3  7 10         5.220       0.069      0.116
 C6   C8   C17  C18 #18       30  2  1  1         0.000       0.000      0.030
 C6   C8   C18  C17 #17       30  2  1  1         0.000       0.000      0.030
 C17  C8   C18  C6 #6          1  2  1 30         0.000       0.000      0.030
 C3   S9   C10  O16 #16        2 17  2  7       -65.899       0.000      0.000
 C3   S9   O16  C10 #10        2 17  7  2        68.436       0.000      0.000
 C10  S9   O16  C3 #3          2 17  7  2       -69.287       0.000      0.000
 S9   C10  C11  H4 #40        17  2  2  5         0.576       0.000      0.020
 S9   C10  H4   C11 #11       17  2  5  2        -0.574       0.000      0.020
 C11  C10  H4   S9 #9          2  2  5 17         0.585       0.000      0.020
 C10  C11  N12  H5 #41         2  2 10  5        -0.126       0.000      0.020
 C10  C11  H5   N12 #12        2  2  5 10         0.125       0.000      0.020
 N12  C11  H5   C10 #10       10  2  5  2        -0.118       0.000      0.020
 C11  N12  C13  H6 #42         2 10  3 28         0.300       0.000     -0.020
 C11  N12  H6   C13 #13        2 10 28  3        -0.287       0.000     -0.020
 C13  N12  H6   C11 #11        3 10 28  2         0.287       0.000     -0.020
 N12  C13  O14  C15 #15       10  3  7  1         1.734       0.009      0.129
 N12  C13  C15  O14 #14       10  3  1  7        -1.558       0.007      0.129
 O14  C13  C15  N12 #12        7  3  1 10         1.680       0.008      0.129
 O19  C20  O21  C22 #22        6  3  7  1        -0.063       0.000      0.141
 O19  C20  C22  O21 #21        6  3  1  7         0.000       0.000      0.141
 O21  C20  C22  O19 #19        7  3  1  6        -0.063       0.000      0.141
 C2   C24  O25  O26 #26        2  3  7  6         1.583       0.007      0.127
 C2   C24  O26  O25 #25        2  3  6  7        -1.391       0.005      0.127
 O25  C24  O26  C2 #2          7  3  6  2         1.606       0.007      0.127
 C27  C28  C29  C33 #33        1 37 37 37        -0.065       0.000      0.040
 C27  C28  C33  C29 #29        1 37 37 37         0.065       0.000      0.040
 C29  C28  C33  C27 #27       37 37 37  1        -0.064       0.000      0.040
 C28  C29  C30  H22 #58       37 37 37  5         0.670       0.000      0.015
 C28  C29  H22  C30 #30       37 37  5 37        -0.668       0.000      0.015
 C30  C29  H22  C28 #28       37 37  5 37         0.660       0.000      0.015
 C29  C30  C31  H23 #59       37 37 37  5         0.295       0.000      0.015
 C29  C30  H23  C31 #31       37 37  5 37        -0.293       0.000      0.015
 C31  C30  H23  C29 #29       37 37  5 37         0.300       0.000      0.015
 C30  C31  C32  N34 #34       37 37 37 45         0.082       0.000      0.035
 C30  C31  N34  C32 #32       37 37 45 37        -0.081       0.000      0.035
 C32  C31  N34  C30 #30       37 37 45 37         0.081       0.000      0.035
 C31  C32  C33  H20 #56       37 37 37  5         0.434       0.000      0.015
 C31  C32  H20  C33 #33       37 37  5 37        -0.444       0.000      0.015
 C33  C32  H20  C31 #31       37 37  5 37         0.432       0.000      0.015
 C28  C33  C32  H21 #57       37 37 37  5        -1.001       0.000      0.015
 C28  C33  H21  C32 #32       37 37  5 37         0.995       0.000      0.015
 C32  C33  H21  C28 #28       37 37  5 37        -0.985       0.000      0.015
 C31  N34  O35  O36 #36       37 45 32 32         0.210       0.000      0.150
 C31  N34  O36  O35 #35       37 45 32 32        -0.210       0.000      0.150
 O35  N34  O36  C31 #31       32 45 32 37         0.225       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -4.3908


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4       10   2   2   1     5       1.853     0.013   0.000  12.000   0.000
 N1   C2 #2      C3 #3      S9       10   2   2  17     0     179.180     0.002   0.000  12.000   0.000
 N1   C2 #2      C24 #24    O25      10   2   3   7     1    -178.182     0.003   0.000   2.500   0.000
 N1   C2 #2      C24 #24    O26      10   2   3   6     1       3.504     0.009   0.000   2.500   0.000
 N1   C5 #5      C4 #4      C3       10  20   1   2     5       7.695     0.336   0.000   0.000   0.350
 N1   C5 #5      C4 #4      H1       10  20   1   5     0    -111.789     0.334   0.000   0.000   0.350
 N1   C5 #5      C4 #4      H2       10  20   1   5     0     125.960     0.342   0.000   0.000   0.350
 N1   C5 #5      C6 #6      C7       10  20  30   3     4       4.483     0.000   0.000   0.000   0.000
 N1   C5 #5      C6 #6      C8       10  20  30   2     0    -176.357     0.000   0.000   0.000   0.000
 N1   C7 #7      C6 #6      C5       10   3  30  20     4      -4.843     0.013   0.000   1.800   0.000
 N1   C7 #7      C6 #6      C8       10   3  30   2     1     175.971     0.009   0.000   1.800   0.000
 C2   N1 #1      C5 #5      C4        2  10  20   1     5      -7.143     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #5      C6        2  10  20  30     0    -127.545     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #5      H3        2  10  20   5     0     116.201     0.000   0.000   0.000   0.000
 C2   N1 #1      C7 #7      C6        2  10   3  30     2     118.031     4.675   0.000   6.000   0.000
 C2   N1 #1      C7 #7      O23       2  10   3   7     0     -56.886     4.209   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5        2   2   1  20     5      -6.067    -0.634   0.000   0.000  -0.650
 C2   C3 #3      C4 #4      H1        2   2   1   5     0     114.153    -0.716   0.501  -0.410  -0.535
 C2   C3 #3      C4 #4      H2        2   2   1   5     0    -124.066    -0.700   0.501  -0.410  -0.535
 C2   C3 #3      S9 #9      C10       2   2  17   2     0      74.127     1.317   0.000   1.423   0.000
 C2   C3 #3      S9 #9      O16       2   2  17   7     0    -176.523     0.005   0.000   1.423   0.000
 C2   C24 #24    O26 #26    C27       2   3   6   1     2    -176.729     0.018   0.000   5.500   0.000
 C3   C2 #2      N1 #1      C5        2   2  10  20     0       3.479     0.022   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C7        2   2  10   3     0    -101.301     5.770   0.000   6.000   0.000
 C3   C2 #2      C24 #24    O25       2   2   3   7     1       0.871     0.362   0.362   1.978   0.000
 C3   C2 #2      C24 #24    O26       2   2   3   6     1    -177.443     0.003  -0.143   1.466   0.000
 C3   C4 #4      C5 #5      C6        2   1  20  30     0     102.419     0.281   0.000   0.000   0.350
 C3   C4 #4      C5 #5      H3        2   1  20   5     0    -114.210     0.342   0.000   0.000   0.350
 C3   S9 #9      C10 #10    C11       2  17   2   2     0      71.972     1.287   0.000   1.423   0.000
 C3   S9 #9      C10 #10    H4        2  17   2   5     0    -107.367     1.296   0.000   1.423   0.000
 C4   C3 #3      C2 #2      C24       1   2   2   3     0    -177.273     0.027   0.000  12.000   0.000
 C4   C3 #3      S9 #9      C10       1   2  17   2     0    -108.855     1.274   0.000   1.423   0.000
 C4   C3 #3      S9 #9      O16       1   2  17   7     0       0.495     0.000   0.000   1.423   0.000
 C4   C5 #5      N1 #1      C7        1  20  10   3     0     115.603     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      C7        1  20  30   3     2    -101.604     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      C8        1  20  30   2     0      77.556     0.000   0.000   0.000   0.000
 C5   N1 #1      C2 #2      C24      20  10   2   3     2    -177.336     0.013   0.000   6.000   0.000
 C5   N1 #1      C7 #7      C6       20  10   3  30     4       4.952     0.045   0.000   6.000   0.000
 C5   N1 #1      C7 #7      O23      20  10   3   7     0    -169.965     0.182   0.000   6.000   0.000
 C5   C4 #4      C3 #3      S9       20   1   2  17     0     176.535     0.000   0.000   0.000   0.000
 C5   C6 #6      C7 #7      O23      20  30   3   7     1     169.934     0.055   0.000   1.800   0.000
 C5   C6 #6      C8 #8      C17      20  30   2   1     0    -179.859     0.000   0.000  12.000   0.000
 C5   C6 #6      C8 #8      C18      20  30   2   1     0       0.185     0.000   0.000  12.000   0.000
 C6   C5 #5      N1 #1      C7       30  20  10   3     4      -4.799     0.000   0.000   0.000   0.000
 C6   C5 #5      C4 #4      H1       30  20   1   5     0     -17.065     0.285   0.000   0.000   0.350
 C6   C5 #5      C4 #4      H2       30  20   1   5     0    -139.316     0.268   0.000   0.000   0.350
 C6   C8 #8      C17 #17    H10      30   2   1   5     0    -121.240    -0.649   0.000   0.000  -0.650
 C6   C8 #8      C17 #17    H11      30   2   1   5     0      -1.138    -0.649   0.000   0.000  -0.650
 C6   C8 #8      C17 #17    H12      30   2   1   5     0     119.165    -0.650   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    O19      30   2   1   6     0      -2.621    -0.647   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    H13      30   2   1   5     0     117.751    -0.648   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    H14      30   2   1   5     0    -122.661    -0.647   0.000   0.000  -0.650
 C7   N1 #1      C2 #2      C24       3  10   2   3     2      77.883     5.736   0.000   6.000   0.000
 C7   N1 #1      C5 #5      H3        3  10  20   5     0    -121.053     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      H3        3  30  20   5     2     115.934     0.000   0.000   0.000   0.000
 C7   C6 #6      C8 #8      C17       3  30   2   1     0      -1.046     0.004   0.000  12.000   0.000
 C7   C6 #6      C8 #8      C18       3  30   2   1     0     178.998     0.004   0.000  12.000   0.000
 C8   C6 #6      C5 #5      H3        2  30  20   5     0     -64.905     0.000   0.000   0.000   0.000
 C8   C6 #6      C7 #7      O23       2  30   3   7     1      -9.252     0.047   0.000   1.800   0.000
 C8   C18 #18    O19 #19    C20       2   1   6   3     0    -179.447     0.000   0.000   0.000   0.200
 S9   C3 #3      C2 #2      C24      17   2   2   3     0       0.053     0.000   0.000  12.000   0.000
 S9   C3 #3      C4 #4      H1       17   2   1   5     0     -63.245     0.000   0.000   0.000   0.000
 S9   C3 #3      C4 #4      H2       17   2   1   5     0      58.536     0.000   0.000   0.000   0.000
 S9   C10 #10    C11 #11    N12      17   2   2  10     0    -179.249     0.002   0.000  12.000   0.000
 S9   C10 #10    C11 #11    H5       17   2   2   5     0       0.603     0.001   0.000  12.000   0.000
 C10  C11 #11    N12 #12    C13       2   2  10   3     0     176.412     0.024   0.000   6.000   0.000
 C10  C11 #11    N12 #12    H6        2   2  10  28     0      -3.246     0.019   0.000   6.000   0.000
 C11  C10 #10    S9 #9      O16       2   2  17   7     0     -36.413     0.501   0.000   1.423   0.000
 C11  N12 #12    C13 #13    O14       2  10   3   7     0      -3.735     0.025   0.000   6.000   0.000
 C11  N12 #12    C13 #13    C15       2  10   3   1     0     178.158     0.006   0.000   6.000   0.000
 N12  C11 #11    C10 #10    H4       10   2   2   5     0       0.077     0.000   0.000  12.000   0.000
 N12  C13 #13    C15 #15    H7       10   3   1   5     0     -22.811    -0.232  -0.412   0.693   0.087
 N12  C13 #13    C15 #15    H8       10   3   1   5     0      97.998     0.563  -0.412   0.693   0.087
 N12  C13 #13    C15 #15    H9       10   3   1   5     0    -142.119     0.279  -0.412   0.693   0.087
 C13  N12 #12    C11 #11    H5        3  10   2   5     0      -3.449     0.022   0.000   6.000   0.000
 O14  C13 #13    N12 #12    H6        7   3  10  28     0     175.924     0.022   1.435   4.975  -0.454
 O14  C13 #13    C15 #15    H7        7   3   1   5     0     159.022    -0.075   0.659  -1.407   0.308
 O14  C13 #13    C15 #15    H8        7   3   1   5     0     -80.169    -0.902   0.659  -1.407   0.308
 O14  C13 #13    C15 #15    H9        7   3   1   5     0      39.714     0.088   0.659  -1.407   0.308
 C15  C13 #13    N12 #12    H6        1   3  10  28     0      -2.184     1.052  -0.294   5.805   1.342
 O16  S9 #9      C10 #10    H4        7  17   2   5     0     144.247     0.486   0.000   1.423   0.000
 C17  C8 #8      C18 #18    O19       1   2   1   6     0     177.419     0.002  -0.467   0.000   0.490
 C17  C8 #8      C18 #18    H13       1   2   1   5     0     -62.208    -0.143   0.000  -0.184   0.220
 C17  C8 #8      C18 #18    H14       1   2   1   5     0      57.380    -0.129   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H10       1   2   1   5     0      58.720    -0.134   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H11       1   2   1   5     0     178.822     0.000   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H12       1   2   1   5     0     -60.875    -0.140   0.000  -0.184   0.220
 C18  O19 #19    C20 #20    O21       1   6   3   7     0      -0.949    -0.250   0.682   7.184  -0.935
 C18  O19 #19    C20 #20    C22       1   6   3   1     0     178.984     0.002  -1.244   5.482   0.365
 O19  C20 #20    C22 #22    H15       6   3   1   5     0      60.068    -0.469   0.000  -0.624   0.330
 O19  C20 #20    C22 #22    H16       6   3   1   5     0     179.123     0.000   0.000  -0.624   0.330
 O19  C20 #20    C22 #22    H17       6   3   1   5     0     -61.744    -0.483   0.000  -0.624   0.330
 C20  O19 #19    C18 #18    H13       3   6   1   5     0      60.361     0.427   0.572   0.000  -0.304
 C20  O19 #19    C18 #18    H14       3   6   1   5     0     -59.468     0.431   0.572   0.000  -0.304
 O21  C20 #20    C22 #22    H15       7   3   1   5     0    -119.999    -0.583   0.659  -1.407   0.308
 O21  C20 #20    C22 #22    H16       7   3   1   5     0      -0.943     0.966   0.659  -1.407   0.308
 O21  C20 #20    C22 #22    H17       7   3   1   5     0     118.189    -0.612   0.659  -1.407   0.308
 C24  O26 #26    C27 #27    C28       3   6   1  37     0      83.449     0.066   0.000   0.000   0.200
 C24  O26 #26    C27 #27    H18       3   6   1   5     0    -157.810    -0.070   0.572   0.000  -0.304
 C24  O26 #26    C27 #27    H19       3   6   1   5     0     -41.967     0.436   0.572   0.000  -0.304
 O25  C24 #24    O26 #26    C27       7   3   6   1     0       4.981    -0.184   0.682   7.184  -0.935
 O26  C27 #27    C28 #28    C29       6   1  37  37     0    -123.735     0.149   0.000   0.000   0.150
 O26  C27 #27    C28 #28    C33       6   1  37  37     0      56.190     0.001   0.000   0.000   0.150
 C27  C28 #28    C29 #29    C30       1  37  37  37     0     179.930     0.000   0.000   7.000   0.000
 C27  C28 #28    C29 #29    H22       1  37  37   5     0       0.706     0.001   0.000   7.000   0.000
 C27  C28 #28    C33 #33    C32       1  37  37  37     0    -179.834     0.000   0.000   7.000   0.000
 C27  C28 #28    C33 #33    H21       1  37  37   5     0      -0.991     0.002   0.000   7.000   0.000
 C28  C29 #29    C30 #30    C31      37  37  37  37     0      -0.043     0.000   0.000   7.000   0.000
 C28  C29 #29    C30 #30    H23      37  37  37   5     0    -179.706     0.000   0.000   7.000   0.000
 C28  C33 #33    C32 #32    C31      37  37  37  37     0      -0.148     0.000   0.000   7.000   0.000
 C28  C33 #33    C32 #32    H20      37  37  37   5     0     179.356     0.001   0.000   7.000   0.000
 C29  C28 #28    C27 #27    H18      37  37   1   5     0     118.306     0.065   0.000  -0.420   0.391
 C29  C28 #28    C27 #27    H19      37  37   1   5     0       0.942     0.391   0.000  -0.420   0.391
 C29  C28 #28    C33 #33    C32      37  37  37  37     0       0.092     0.000   0.000   7.000   0.000
 C29  C28 #28    C33 #33    H21      37  37  37   5     0     178.935     0.002   0.000   7.000   0.000
 C29  C30 #30    C31 #31    C32      37  37  37  37     0      -0.013     0.000   0.000   7.000   0.000
 C29  C30 #30    C31 #31    N34      37  37  37  45     0    -179.919     0.000   0.000   7.000   0.000
 C30  C29 #29    C28 #28    C33      37  37  37  37     0       0.005     0.000   0.000   7.000   0.000
 C30  C31 #31    C32 #32    C33      37  37  37  37     0       0.108     0.000   0.000   7.000   0.000
 C30  C31 #31    C32 #32    H20      37  37  37   5     0    -179.383     0.001   0.000   7.000   0.000
 C30  C31 #31    N34 #34    O35      37  37  45  32     0       1.136     0.001   0.000   1.800   0.000
 C30  C31 #31    N34 #34    O36      37  37  45  32     0    -178.627     0.001   0.000   1.800   0.000
 C31  C30 #30    C29 #29    H22      37  37  37   5     0     179.190     0.001   0.000   7.000   0.000
 C31  C32 #32    C33 #33    H21      37  37  37   5     0    -179.002     0.002   0.000   7.000   0.000
 C32  C31 #31    C30 #30    H23      37  37  37   5     0     179.642     0.000   0.000   7.000   0.000
 C32  C31 #31    N34 #34    O35      37  37  45  32     0    -178.771     0.001   0.000   1.800   0.000
 C32  C31 #31    N34 #34    O36      37  37  45  32     0       1.466     0.001   0.000   1.800   0.000
 C33  C28 #28    C27 #27    H18      37  37   1   5     0     -61.769    -0.325   0.000  -0.420   0.391
 C33  C28 #28    C27 #27    H19      37  37   1   5     0    -179.133     0.000   0.000  -0.420   0.391
 C33  C28 #28    C29 #29    H22      37  37  37   5     0    -179.219     0.001   0.000   7.000   0.000
 C33  C32 #32    C31 #31    N34      37  37  37  45     0    -179.986     0.000   0.000   7.000   0.000
 N34  C31 #31    C30 #30    H23      45  37  37   5     0      -0.264     0.000   0.000   7.000   0.000
 N34  C31 #31    C32 #32    H20      45  37  37   5     0       0.523     0.001   0.000   7.000   0.000
 H1   C4 #4      C5 #5      H3        5   1  20   5     0     126.306     0.335   0.000   0.000   0.344
 H2   C4 #4      C5 #5      H3        5   1  20   5     0       4.055     0.340   0.000   0.000   0.344
 H4   C10 #10    C11 #11    H5        5   2   2   5     0     179.929     0.000   0.000  12.000   0.000
 H5   C11 #11    N12 #12    H6        5   2  10  28     0     176.893     0.018   0.000   6.000   0.000
 H20  C32 #32    C33 #33    H21       5  37  37   5     0       0.502     0.001   0.000   7.000   0.000
 H22  C29 #29    C30 #30    H23       5  37  37   5     0      -0.472     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    24.6512


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     9.788    48.182   117.612   -69.430   -41.402     3.008

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      C2 #2       3.118    1.180    2.102   -0.922   -2.328  4.193  0.068 
 C6 #6      C3 #3       3.391    0.332    0.870   -0.538    1.428  4.193  0.068 
 C7 #7      C3 #3       3.184    0.629    1.313   -0.684   -4.438  4.095  0.067 
 C7 #7      C4 #4       3.112    0.543    1.192   -0.648    7.631  3.961  0.068 
 C8 #8      N1 #1       3.388    0.168    0.605   -0.437    7.004  4.055  0.068 
 C8 #8      C2 #2       4.422   -0.062    0.034   -0.096   -2.248  4.193  0.068 
 C8 #8      C3 #3       4.544   -0.056    0.024   -0.080    1.458  4.193  0.068 
 C8 #8      C4 #4       3.569    0.027    0.343   -0.316   -2.334  4.075  0.067 
 S9 #9      N1 #1       3.969   -0.129    0.197   -0.326   -9.474  4.092  0.133 
 S9 #9      C5 #5       4.077   -0.131    0.146   -0.277    8.500  4.111  0.131 
 S9 #9      C6 #6       5.065   -0.069    0.012   -0.082   -6.045  4.225  0.135 
 S9 #9      C7 #7       4.822   -0.078    0.017   -0.095   18.538  4.130  0.132 
 C10 #10    N1 #1       4.544   -0.049    0.015   -0.064    2.677  4.055  0.068 
 C10 #10    C2 #2       3.373    0.367    0.924   -0.557   -0.844  4.193  0.068 
 C10 #10    C4 #4       3.807   -0.051    0.157   -0.207   -0.839  4.075  0.067 
 C11 #11    C2 #2       4.025   -0.063    0.114   -0.177   -0.412  4.193  0.068 
 C11 #11    C3 #3       3.273    0.601    1.277   -0.676    0.253  4.193  0.068 
 C11 #11    C4 #4       3.918   -0.062    0.110   -0.172   -0.474  4.075  0.067 
 N12 #12    C3 #3       4.494   -0.051    0.018   -0.069    3.238  4.055  0.068 
 N12 #12    S9 #9       4.022   -0.132    0.167   -0.299  -12.792  4.092  0.133 
 C13 #13    C10 #10     3.653   -0.005    0.277   -0.282   -3.597  4.095  0.067 
 O14 #14    C10 #10     4.167   -0.054    0.027   -0.081    4.219  3.916  0.061 
 O14 #14    C11 #11     2.832    1.490    2.480   -0.990    2.020  3.916  0.061 
 C15 #15    C11 #11     3.727   -0.035    0.203   -0.238   -0.165  4.075  0.067 
 O16 #16    C2 #2       3.876   -0.061    0.069   -0.130   -3.914  3.916  0.061 
 O16 #16    C4 #4       2.975    0.448    1.043   -0.594   -5.689  3.747  0.067 
 O16 #16    C11 #11     2.991    0.741    1.439   -0.698    1.679  3.916  0.061 
 C17 #17    N1 #1       4.357   -0.052    0.017   -0.069   -4.103  3.914  0.070 
 C17 #17    C5 #5       3.996   -0.067    0.056   -0.123    3.088  3.938  0.068 
 C17 #17    C7 #7       3.203    0.332    0.870   -0.538    7.416  3.961  0.068 
 C18 #18    N1 #1       4.460   -0.047    0.013   -0.059  -12.132  3.914  0.070 
 C18 #18    C4 #4       3.934   -0.068    0.069   -0.136    4.817  3.938  0.068 
 C18 #18    C5 #5       3.318    0.135    0.548   -0.413   11.224  3.938  0.068 
 C18 #18    C7 #7       3.968   -0.068    0.066   -0.134   18.170  3.961  0.068 
 O19 #19    N1 #1       4.278   -0.047    0.012   -0.059   13.000  3.742  0.071 
 O19 #19    C4 #4       3.194    0.117    0.517   -0.400   -6.083  3.771  0.068 
 O19 #19    C5 #5       2.866    0.886    1.691   -0.804  -17.778  3.771  0.068 
 O19 #19    C6 #6       2.805    1.817    2.935   -1.119    9.003  3.936  0.063 
 O19 #19    C7 #7       4.236   -0.049    0.016   -0.066  -23.352  3.799  0.067 
 O19 #19    C17 #17     3.778   -0.068    0.066   -0.134   -3.866  3.771  0.068 
 C20 #20    C4 #4       4.206   -0.060    0.031   -0.091    7.106  3.961  0.068 
 C20 #20    C5 #5       4.110   -0.064    0.042   -0.106   19.094  3.961  0.068 
 C20 #20    C6 #6       4.166   -0.066    0.054   -0.120  -12.458  4.095  0.067 
 C20 #20    C8 #8       3.667   -0.010    0.264   -0.275  -10.835  4.095  0.067 
 O21 #21    C8 #8       4.165   -0.054    0.027   -0.081   11.020  3.916  0.061 
 O21 #21    C18 #18     2.660    2.010    3.226   -1.216  -21.903  3.747  0.067 
 C22 #22    C4 #4       4.168   -0.061    0.033   -0.093    0.664  3.938  0.068 
 C22 #22    C5 #5       4.383   -0.050    0.017   -0.067    1.659  3.938  0.068 
 C22 #22    C18 #18     3.658   -0.048    0.172   -0.219    1.714  3.938  0.068 
 O23 #23    C2 #2       3.064    0.518    1.115   -0.597   -5.625  3.916  0.061 
 O23 #23    C3 #3       4.014   -0.059    0.044   -0.104    3.829  3.916  0.061 
 O23 #23    C4 #4       4.182   -0.049    0.016   -0.065   -6.182  3.747  0.067 
 O23 #23    C5 #5       3.280    0.028    0.345   -0.317  -15.475  3.747  0.067 
 O23 #23    C8 #8       3.273    0.149    0.540   -0.391   10.484  3.916  0.061 
 O23 #23    C17 #17     3.342   -0.005    0.276   -0.281   -7.712  3.747  0.067 
 C24 #24    C4 #4       3.800   -0.063    0.115   -0.178    6.309  3.961  0.068 
 C24 #24    C5 #5       3.752   -0.059    0.134   -0.193   16.778  3.961  0.068 
 C24 #24    C6 #6       4.341   -0.060    0.031   -0.091  -12.807  4.095  0.067 
 C24 #24    C7 #7       3.234    0.309    0.834   -0.525   37.508  3.984  0.068 
 C24 #24    S9 #9       3.275    0.915    2.106   -1.192   20.509  4.130  0.132 
 C24 #24    C10 #10     3.575    0.034    0.358   -0.324   -6.076  4.095  0.067 
 C24 #24    C11 #11     4.506   -0.052    0.019   -0.071   -2.109  4.095  0.067 
 C24 #24    O23 #23     3.432   -0.028    0.217   -0.245  -38.356  3.776  0.066 
 O25 #25    N1 #1       3.637   -0.069    0.092   -0.161   15.171  3.717  0.070 
 O25 #25    C3 #3       2.989    0.746    1.446   -0.700    3.839  3.916  0.061 
 O25 #25    C7 #7       4.353   -0.041    0.010   -0.052  -30.137  3.776  0.066 
 O25 #25    S9 #9       3.016    1.495    2.873   -1.379  -23.955  3.959  0.118 
 O25 #25    C10 #10     3.187    0.265    0.728   -0.464    5.497  3.916  0.061 
 O25 #25    C11 #11     4.347   -0.046    0.016   -0.061    1.765  3.916  0.061 
 O26 #26    N1 #1       2.676    1.982    3.224   -1.242   15.478  3.742  0.071 
 O26 #26    C3 #3       3.624   -0.038    0.176   -0.215    2.396  3.936  0.063 
 O26 #26    C5 #5       4.138   -0.054    0.020   -0.074  -12.376  3.771  0.068 
 O26 #26    C6 #6       4.467   -0.043    0.012   -0.055    7.587  3.936  0.063 
 O26 #26    C7 #7       3.136    0.219    0.685   -0.467  -31.413  3.799  0.067 
 O26 #26    S9 #9       4.606   -0.075    0.018   -0.093  -11.899  3.978  0.122 
 O26 #26    O23 #23     3.056    0.058    0.444   -0.387   26.205  3.526  0.076 
 C27 #27    N1 #1       4.104   -0.065    0.038   -0.102  -13.340  3.914  0.070 
 C27 #27    C2 #2       3.664   -0.016    0.250   -0.266    3.504  4.075  0.067 
 C27 #27    C7 #7       4.421   -0.050    0.016   -0.066   22.047  3.961  0.068 
 C27 #27    O23 #23     4.067   -0.055    0.023   -0.078  -19.472  3.747  0.067 
 C27 #27    O25 #25     2.703    1.673    2.771   -1.098  -21.834  3.747  0.067 
 C28 #28    C2 #2       4.347   -0.064    0.043   -0.107   -1.337  4.193  0.068 
 C28 #28    O23 #23     4.057   -0.058    0.039   -0.097    6.614  3.916  0.061 
 C28 #28    C24 #24     3.102    0.911    1.719   -0.808   -7.999  4.095  0.067 
 C28 #28    O25 #25     3.261    0.163    0.563   -0.400    8.204  3.916  0.061 
 C29 #29    C24 #24     3.839   -0.053    0.151   -0.204   -9.037  4.095  0.067 
 C29 #29    O25 #25     3.540   -0.020    0.215   -0.235    7.909  3.916  0.061 
 C29 #29    O26 #26     3.537   -0.014    0.237   -0.251    4.478  3.936  0.063 
 C30 #30    C27 #27     3.816   -0.052    0.152   -0.204   -4.092  4.075  0.067 
 C31 #31    C27 #27     4.311   -0.060    0.032   -0.092    4.289  4.075  0.067 
 C31 #31    C28 #28     2.801    3.870    5.695   -1.824   -1.667  4.193  0.068 
 C32 #32    O23 #23     4.191   -0.053    0.025   -0.078    6.694  3.916  0.061 
 C32 #32    O26 #26     4.297   -0.050    0.020   -0.070    4.927  3.936  0.063 
 C32 #32    C27 #27     3.816   -0.052    0.152   -0.204   -4.093  4.075  0.067 
 C32 #32    C29 #29     2.801    3.871    5.695   -1.825    1.965  4.193  0.068 
 C33 #33    C2 #2       4.705   -0.049    0.015   -0.064   -1.293  4.193  0.068 
 C33 #33    C7 #7       4.377   -0.058    0.028   -0.087   -7.888  4.095  0.067 
 C33 #33    O23 #23     3.415    0.033    0.330   -0.297    8.193  3.916  0.061 
 C33 #33    C24 #24     3.795   -0.046    0.174   -0.220   -9.141  4.095  0.067 
 C33 #33    O25 #25     4.236   -0.051    0.022   -0.073    6.624  3.916  0.061 
 C33 #33    O26 #26     2.983    0.850    1.606   -0.756    5.297  3.936  0.063 
 C33 #33    C30 #30     2.798    3.919    5.759   -1.839    1.968  4.193  0.068 
 N34 #34    C28 #28     4.269   -0.066    0.043   -0.109  -10.007  4.115  0.069 
 N34 #34    C29 #29     3.760   -0.035    0.214   -0.249   -8.892  4.115  0.069 
 N34 #34    C33 #33     3.758   -0.035    0.216   -0.250   -8.898  4.115  0.069 
 O35 #35    C29 #29     4.138   -0.060    0.036   -0.096    6.185  3.955  0.064 
 O35 #35    C30 #30     2.741    2.530    3.901   -1.371    6.960  3.955  0.064 
 O35 #35    C32 #32     3.584   -0.024    0.220   -0.244    5.345  3.955  0.064 
 O36 #36    C30 #30     3.586   -0.025    0.219   -0.244    5.343  3.955  0.064 
 O36 #36    C32 #32     2.744    2.507    3.871   -1.364    6.954  3.955  0.064 
 O36 #36    C33 #33     4.139   -0.060    0.036   -0.095    6.183  3.955  0.064 
 H1 #37     N1 #1       3.108    0.016    0.160   -0.145    0.000  3.563  0.030 
 H1 #37     C2 #2       3.055    0.130    0.330   -0.200    0.000  3.793  0.025 
 H1 #37     C6 #6       2.747    0.590    0.986   -0.395    0.000  3.793  0.025 
 H1 #37     C7 #7       3.417   -0.022    0.060   -0.082    0.000  3.633  0.027 
 H1 #37     C8 #8       3.350    0.004    0.115   -0.110    0.000  3.793  0.025 
 H1 #37     S9 #9       3.176    0.149    0.474   -0.325    0.000  3.841  0.047 
 H1 #37     O16 #16     2.969   -0.013    0.125   -0.138    0.000  3.280  0.036 
 H1 #37     C18 #18     3.582   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H1 #37     O19 #19     2.987   -0.008    0.134   -0.142    0.000  3.325  0.035 
 H2 #38     N1 #1       3.191   -0.005    0.117   -0.122    0.000  3.563  0.030 
 H2 #38     C2 #2       3.113    0.090    0.267   -0.177    0.000  3.793  0.025 
 H2 #38     C6 #6       3.459   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H2 #38     S9 #9       3.137    0.193    0.546   -0.353    0.000  3.841  0.047 
 H2 #38     C10 #10     3.702   -0.024    0.033   -0.058    0.000  3.793  0.025 
 H2 #38     C11 #11     3.444   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H2 #38     O16 #16     2.908    0.003    0.161   -0.158    0.000  3.280  0.036 
 H2 #38     O19 #19     3.258   -0.035    0.046   -0.081    0.000  3.325  0.035 
 H2 #38     C22 #22     3.579   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H3 #39     C2 #2       3.052    0.132    0.334   -0.202    0.000  3.793  0.025 
 H3 #39     C3 #3       3.095    0.102    0.286   -0.184    0.000  3.793  0.025 
 H3 #39     C7 #7       2.860    0.213    0.472   -0.259    0.000  3.633  0.027 
 H3 #39     C8 #8       3.147    0.072    0.237   -0.165    0.000  3.793  0.025 
 H3 #39     C18 #18     3.515   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H3 #39     O19 #19     2.839    0.048    0.245   -0.197    0.000  3.325  0.035 
 H3 #39     C20 #20     3.923   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H3 #39     H1 #37      2.986   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H3 #39     H2 #38      2.350    0.155    0.352   -0.197    0.000  2.970  0.022 
 H4 #40     C2 #2       3.760   -0.025    0.027   -0.052    1.613  3.793  0.025 
 H4 #40     C3 #3       3.431   -0.009    0.086   -0.094   -0.882  3.793  0.025 
 H4 #40     N12 #12     2.649    0.519    0.924   -0.405   -7.461  3.563  0.030 
 H4 #40     O16 #16     3.558   -0.030    0.013   -0.042   -5.177  3.280  0.036 
 H4 #40     C24 #24     3.518   -0.026    0.041   -0.068    9.851  3.633  0.027 
 H4 #40     O25 #25     2.862    0.019    0.195   -0.176   -9.751  3.280  0.036 
 H5 #41     C3 #3       3.201    0.047    0.195   -0.148   -1.259  3.793  0.025 
 H5 #41     C4 #4       3.425   -0.025    0.053   -0.078    1.981  3.599  0.028 
 H5 #41     S9 #9       2.869    0.779    1.405   -0.626    4.966  3.841  0.047 
 H5 #41     C13 #13     2.608    0.732    1.199   -0.467    7.996  3.633  0.027 
 H5 #41     O14 #14     2.509    0.431    0.842   -0.411  -11.095  3.280  0.036 
 H5 #41     O16 #16     2.669    0.158    0.434   -0.276   -9.161  3.280  0.036 
 H5 #41     H2 #38      2.722   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H5 #41     H4 #40      3.092   -0.020    0.013   -0.033    1.784  2.970  0.022 
 H6 #42     C10 #10     2.591    0.398    0.765   -0.366   -3.280  3.403  0.031 
 H6 #42     C15 #15     2.518    0.367    0.731   -0.364    2.189  3.276  0.033 
 H6 #42     H4 #40      2.424    0.015    0.121   -0.106    7.449  2.792  0.021 
 H7 #43     C11 #11     3.873   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H7 #43     N12 #12     2.514    0.963    1.528   -0.565    0.000  3.563  0.030 
 H7 #43     O14 #14     3.260   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H7 #43     H6 #42      2.200    0.162    0.360   -0.198    0.000  2.792  0.021 
 H8 #44     N12 #12     2.981    0.071    0.260   -0.189    0.000  3.563  0.030 
 H8 #44     O14 #14     2.845    0.026    0.209   -0.183    0.000  3.280  0.036 
 H9 #45     N12 #12     3.255   -0.015    0.092   -0.107    0.000  3.563  0.030 
 H9 #45     O14 #14     2.609    0.238    0.557   -0.320    0.000  3.280  0.036 
 H10 #46    C6 #6       3.220    0.040    0.182   -0.142    0.000  3.793  0.025 
 H10 #46    C18 #18     2.765    0.314    0.624   -0.310    0.000  3.599  0.028 
 H11 #47    C6 #6       2.661    0.850    1.335   -0.485    0.000  3.793  0.025 
 H11 #47    C7 #7       2.813    0.274    0.563   -0.288    0.000  3.633  0.027 
 H11 #47    C18 #18     3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H11 #47    O23 #23     2.582    0.281    0.623   -0.342    0.000  3.280  0.036 
 H12 #48    C6 #6       3.209    0.044    0.190   -0.146    0.000  3.793  0.025 
 H12 #48    C18 #18     2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H13 #49    C6 #6       3.215    0.042    0.186   -0.144    0.000  3.793  0.025 
 H13 #49    C17 #17     2.778    0.294    0.595   -0.301    0.000  3.599  0.028 
 H13 #49    C20 #20     2.611    0.723    1.187   -0.464    0.000  3.633  0.027 
 H13 #49    O21 #21     2.622    0.218    0.527   -0.309    0.000  3.280  0.036 
 H13 #49    H10 #46     2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H14 #50    C6 #6       3.241    0.032    0.169   -0.137    0.000  3.793  0.025 
 H14 #50    C17 #17     2.739    0.359    0.689   -0.329    0.000  3.599  0.028 
 H14 #50    C20 #20     2.601    0.756    1.232   -0.476    0.000  3.633  0.027 
 H14 #50    O21 #21     2.618    0.223    0.535   -0.312    0.000  3.280  0.036 
 H14 #50    H10 #46     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H14 #50    H12 #48     2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 H15 #51    O19 #19     2.613    0.282    0.619   -0.337    0.000  3.325  0.035 
 H15 #51    O21 #21     3.110   -0.032    0.071   -0.102    0.000  3.280  0.036 
 H16 #52    O19 #19     3.279   -0.035    0.042   -0.077    0.000  3.325  0.035 
 H16 #52    O21 #21     2.556    0.329    0.693   -0.365    0.000  3.280  0.036 
 H17 #53    C4 #4       3.625   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H17 #53    O19 #19     2.625    0.261    0.588   -0.327    0.000  3.325  0.035 
 H17 #53    O21 #21     3.101   -0.031    0.074   -0.104    0.000  3.280  0.036 
 H17 #53    H2 #38      2.971   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H18 #54    C24 #24     3.235   -0.001    0.116   -0.117    0.000  3.633  0.027 
 H18 #54    C29 #29     3.218    0.041    0.184   -0.143    0.000  3.793  0.025 
 H18 #54    C33 #33     2.822    0.425    0.759   -0.333    0.000  3.793  0.025 
 H19 #55    C2 #2       3.980   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H19 #55    C24 #24     2.548    0.952    1.494   -0.543    0.000  3.633  0.027 
 H19 #55    O25 #25     2.455    0.580    1.052   -0.472    0.000  3.280  0.036 
 H19 #55    C29 #29     2.645    0.907    1.411   -0.504    0.000  3.793  0.025 
 H19 #55    C30 #30     4.040   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H19 #55    C33 #33     3.449   -0.011    0.081   -0.091    0.000  3.793  0.025 
 H20 #56    C28 #28     3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H20 #56    C29 #29     3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H20 #56    C30 #30     3.426   -0.008    0.088   -0.095   -1.612  3.793  0.025 
 H20 #56    N34 #34     2.719    0.500    0.884   -0.384   12.236  3.667  0.028 
 H20 #56    O36 #36     2.465    0.732    1.251   -0.519  -10.300  3.368  0.034 
 H21 #57    C7 #7       3.726   -0.027    0.020   -0.046    9.246  3.633  0.027 
 H21 #57    O23 #23     2.727    0.101    0.341   -0.240  -10.224  3.280  0.036 
 H21 #57    C24 #24     3.829   -0.025    0.014   -0.039    9.061  3.633  0.027 
 H21 #57    O26 #26     2.828    0.054    0.256   -0.202   -7.443  3.325  0.035 
 H21 #57    C27 #27     2.736    0.364    0.696   -0.332    5.679  3.599  0.028 
 H21 #57    C29 #29     3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H21 #57    C30 #30     3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H21 #57    C31 #31     3.399   -0.004    0.096   -0.100    1.441  3.793  0.025 
 H21 #57    H18 #54     2.789   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H21 #57    H20 #56     2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H22 #58    C24 #24     3.914   -0.023    0.010   -0.034    8.867  3.633  0.027 
 H22 #58    O25 #25     3.332   -0.036    0.030   -0.065   -8.396  3.280  0.036 
 H22 #58    C27 #27     2.743    0.351    0.677   -0.326    5.664  3.599  0.028 
 H22 #58    C31 #31     3.400   -0.004    0.096   -0.100    1.440  3.793  0.025 
 H22 #58    C32 #32     3.890   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H22 #58    C33 #33     3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H22 #58    H19 #55     2.398    0.109    0.282   -0.173    0.000  2.970  0.022 
 H23 #59    C28 #28     3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H23 #59    C32 #32     3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H23 #59    C33 #33     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H23 #59    N34 #34     2.716    0.508    0.896   -0.387   12.252  3.667  0.028 
 H23 #59    O35 #35     2.457    0.759    1.288   -0.529  -10.331  3.368  0.034 
 H23 #59    H22 #58     2.457    0.067    0.215   -0.148    2.236  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BEWKUJ04

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        62
 N2 #5        40    N3 #6        58    C1 #7        37    C2 #8        37
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22       28    H6 #23       28    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    N1 #4       NM  
 N2 #5       NC=C   N3 #6       NPD+   C1 #7       CB     C2 #8       CB  
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HNCC   H6 #23      HNCC   H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HPD+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.849    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.288
 N2 #5     -0.900    N3 #6     -0.179    C1 #7     -0.009    C2 #8     -0.150
 C3 #9     -0.150    C4 #10     0.100    C5 #11    -0.150    C6 #12    -0.150
 C7 #13     0.109    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 C11 #17    0.211    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.400    H6 #23     0.400    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.150    H10 #27    0.150    H11 #28    0.457
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4     -1.000
 N2 #5      0.000    N3 #6      1.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.78796
 
 Bond Stretching          3.47846
 Angle Bending            9.98022
 Out-of-Plane Bending     0.77670
 Stretch-Bend            -0.85483
 Bond Torsion
     Rotatable Bonds      4.07011
     Ring Bonds           0.58602
     Total Torsion        4.65613
 Nonbonded
     vdW Repulsion       69.65194
     vdW Attraction     -32.61759
     Net vdW             37.03435
 Electrostatic          -59.85899
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.457    1.450    0.007     0.035    10.748
 S1 #1      O2 #3         18   32     0      1.469    1.450    0.019     0.266    10.748
 S1 #1      N1 #4         18   62     0      1.597    1.570    0.027     0.274     5.510
 S1 #1      C1 #7         18   37     0      1.796    1.770    0.026     0.154     3.281
 N1 #4      C7 #13        62   37     0      1.353    1.335    0.018     0.158     7.137
 N2 #5      C4 #10        40   37     0      1.401    1.398    0.003     0.003     6.168
 N2 #5      H5 #22        40   28     0      1.015    1.018   -0.003     0.005     6.576
 N2 #5      H6 #23        40   28     0      1.015    1.018   -0.003     0.006     6.576
 N3 #6      C7 #13        58   37     0      1.355    1.326    0.029     0.431     7.432
 N3 #6      C11 #17       58   37     0      1.335    1.326    0.009     0.046     7.432
 N3 #6      H11 #28       58   36     0      1.036    1.019    0.017     0.130     6.610
 C1 #7      C2 #8         37   37     0      1.394    1.374    0.020     0.155     5.573
 C1 #7      C6 #12        37   37     0      1.394    1.374    0.020     0.156     5.573
 C2 #8      C3 #9         37   37     0      1.397    1.374    0.023     0.204     5.573
 C2 #8      H1 #18        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #9      C4 #10        37   37     0      1.399    1.374    0.025     0.242     5.573
 C3 #9      H2 #19        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #10     C5 #11        37   37     0      1.399    1.374    0.025     0.246     5.573
 C5 #11     C6 #12        37   37     0      1.397    1.374    0.023     0.211     5.573
 C5 #11     H3 #20        37    5     0      1.086    1.084    0.002     0.002     5.306
 C6 #12     H4 #21        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #13     C8 #14        37   37     0      1.408    1.374    0.034     0.425     5.573
 C8 #14     C9 #15        37   37     0      1.395    1.374    0.021     0.172     5.573
 C8 #14     H7 #24        37    5     0      1.090    1.084    0.006     0.011     5.306
 C9 #15     C10 #16       37   37     0      1.388    1.374    0.014     0.082     5.573
 C9 #15     H10 #27       37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #16    C11 #17       37   37     0      1.386    1.374    0.012     0.053     5.573
 C10 #16    H9 #26        37    5     0      1.085    1.084    0.001     0.001     5.306
 C11 #17    H8 #25        37    5     0      1.083    1.084   -0.001     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     3.4785


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     113.605    120.924     -7.319      1.937      1.569
 O1   S1 #1      N1    32   18   62    0     114.470    121.426     -6.956      1.475      1.326
 O1   S1 #1      C1    32   18   37    0     104.016    105.280     -1.264      0.053      1.497
 O2   S1 #1      N1    32   18   62    0     112.316    121.426     -9.110      2.566      1.326
 O2   S1 #1      C1    32   18   37    0     104.214    105.280     -1.066      0.038      1.497
 N1   S1 #1      C1    62   18   37    0     107.066    110.665     -3.599      0.343      1.178
 S1   N1 #4      C7    18   62   37    0     116.935    114.618      2.317      0.142      1.229
 C4   N2 #5      H5    37   40   28    0     113.646    110.288      3.358      0.160      0.662
 C4   N2 #5      H6    37   40   28    0     113.764    110.288      3.476      0.171      0.662
 H5   N2 #5      H6    28   40   28    0     112.558    109.160      3.398      0.138      0.560
 C7   N3 #6      C11   37   58   37    0     124.605    122.710      1.895      0.077      0.996
 C7   N3 #6      H11   37   58   36    0     115.677    118.713     -3.036      0.134      0.650
 C11  N3 #6      H11   37   58   36    0     119.716    118.713      1.003      0.014      0.650
 S1   C1 #7      C2    18   37   37    0     119.427    113.991      5.436      0.641      1.029
 S1   C1 #7      C6    18   37   37    0     119.774    113.991      5.783      0.724      1.029
 C2   C1 #7      C6    37   37   37    0     120.766    119.977      0.789      0.009      0.669
 C1   C2 #8      C3    37   37   37    0     119.338    119.977     -0.639      0.006      0.669
 C1   C2 #8      H1    37   37    5    0     120.501    120.571     -0.070      0.000      0.563
 C3   C2 #8      H1    37   37    5    0     120.149    120.571     -0.422      0.002      0.563
 C2   C3 #9      C4    37   37   37    0     120.756    119.977      0.779      0.009      0.669
 C2   C3 #9      H2    37   37    5    0     118.902    120.571     -1.669      0.035      0.563
 C4   C3 #9      H2    37   37    5    0     120.341    120.571     -0.230      0.001      0.563
 N2   C4 #10     C3    40   37   37    0     120.151    121.633     -1.482      0.051      1.045
 N2   C4 #10     C5    40   37   37    0     120.145    121.633     -1.488      0.051      1.045
 C3   C4 #10     C5    37   37   37    0     118.847    119.977     -1.130      0.019      0.669
 C4   C5 #11     C6    37   37   37    0     120.788    119.977      0.811      0.010      0.669
 C4   C5 #11     H3    37   37    5    0     120.208    120.571     -0.363      0.002      0.563
 C6   C5 #11     H3    37   37    5    0     119.003    120.571     -1.568      0.031      0.563
 C1   C6 #12     C5    37   37   37    0     119.283    119.977     -0.694      0.007      0.669
 C1   C6 #12     H4    37   37    5    0     120.729    120.571      0.158      0.000      0.563
 C5   C6 #12     H4    37   37    5    0     119.978    120.571     -0.593      0.004      0.563
 N1   C7 #13     N3    62   37   58    0     123.286    125.987     -2.701      0.166      1.016
 N1   C7 #13     C8    62   37   37    0     120.376    124.384     -4.008      0.341      0.941
 N3   C7 #13     C8    58   37   37    0     116.331    120.052     -3.721      0.316      1.014
 C7   C8 #14     C9    37   37   37    0     120.698    119.977      0.721      0.008      0.669
 C7   C8 #14     H7    37   37    5    0     119.823    120.571     -0.748      0.007      0.563
 C9   C8 #14     H7    37   37    5    0     119.477    120.571     -1.094      0.015      0.563
 C8   C9 #15     C10   37   37   37    0     119.637    119.977     -0.340      0.002      0.669
 C8   C9 #15     H10   37   37    5    0     119.871    120.571     -0.700      0.006      0.563
 C10  C9 #15     H10   37   37    5    0     120.491    120.571     -0.080      0.000      0.563
 C9   C10 #16    C11   37   37   37    0     118.657    119.977     -1.320      0.026      0.669
 C9   C10 #16    H9    37   37    5    0     120.682    120.571      0.111      0.000      0.563
 C11  C10 #16    H9    37   37    5    0     120.661    120.571      0.090      0.000      0.563
 N3   C11 #17    C10   58   37   37    0     120.062    120.052      0.010      0.000      1.014
 N3   C11 #17    H8    58   37    5    0     116.182    113.316      2.866      0.123      0.699
 C10  C11 #17    H8    37   37    5    0     123.756    120.571      3.185      0.122      0.563

     TOTAL ANGLE STRAIN ENERGY =     9.9802


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     113.605     -7.319      0.007     -0.050      0.404
 O2   S1 #1      O1    32   18   32    0     113.605     -7.319      0.019     -0.140      0.404
 O1   S1 #1      N1    32   18   62    0     114.470     -6.956      0.007     -0.035      0.300
 N1   S1 #1      O1    62   18   32    0     114.470     -6.956      0.027     -0.142      0.300
 O1   S1 #1      C1    32   18   37    0     104.016     -1.264      0.007     -0.006      0.300
 C1   S1 #1      O1    37   18   32    0     104.016     -1.264      0.026     -0.025      0.300
 O2   S1 #1      N1    32   18   62    0     112.316     -9.110      0.019     -0.130      0.300
 N1   S1 #1      O2    62   18   32    0     112.316     -9.110      0.027     -0.185      0.300
 O2   S1 #1      C1    32   18   37    0     104.214     -1.066      0.019     -0.015      0.300
 C1   S1 #1      O2    37   18   32    0     104.214     -1.066      0.026     -0.021      0.300
 N1   S1 #1      C1    62   18   37    0     107.066     -3.599      0.027     -0.073      0.300
 C1   S1 #1      N1    37   18   62    0     107.066     -3.599      0.026     -0.071      0.300
 S1   N1 #4      C7    18   62   37    0     116.935      2.317      0.027      0.079      0.500
 C7   N1 #4      S1    37   62   18    0     116.935      2.317      0.018      0.031      0.300
 C4   N2 #5      H5    37   40   28    0     113.646      3.358      0.003      0.010      0.423
 H5   N2 #5      C4    28   40   37    0     113.646      3.358     -0.003     -0.005      0.186
 C4   N2 #5      H6    37   40   28    0     113.764      3.476      0.003      0.010      0.423
 H6   N2 #5      C4    28   40   37    0     113.764      3.476     -0.003     -0.006      0.186
 H5   N2 #5      H6    28   40   28    0     112.558      3.398     -0.003     -0.002      0.094
 H6   N2 #5      H5    28   40   28    0     112.558      3.398     -0.003     -0.003      0.094
 C7   N3 #6      C11   37   58   37    0     124.605      1.895      0.029      0.042      0.300
 C11  N3 #6      C7    37   58   37    0     124.605      1.895      0.009      0.013      0.300
 C7   N3 #6      H11   37   58   36    0     115.677     -3.036      0.029     -0.067      0.300
 H11  N3 #6      C7    36   58   37    0     115.677     -3.036      0.017     -0.013      0.100
 C11  N3 #6      H11   37   58   36    0     119.716      1.003      0.009      0.007      0.300
 H11  N3 #6      C11   36   58   37    0     119.716      1.003      0.017      0.004      0.100
 S1   C1 #7      C2    18   37   37    0     119.427      5.436      0.026      0.179      0.500
 C2   C1 #7      S1    37   37   18    0     119.427      5.436      0.020      0.082      0.300
 S1   C1 #7      C6    18   37   37    0     119.774      5.783      0.026      0.191      0.500
 C6   C1 #7      S1    37   37   18    0     119.774      5.783      0.020      0.088      0.300
 C2   C1 #7      C6    37   37   37    0     120.766      0.789      0.020     -0.016     -0.411
 C6   C1 #7      C2    37   37   37    0     120.766      0.789      0.020     -0.016     -0.411
 C1   C2 #8      C3    37   37   37    0     119.338     -0.639      0.020      0.013     -0.411
 C3   C2 #8      C1    37   37   37    0     119.338     -0.639      0.023      0.015     -0.411
 C1   C2 #8      H1    37   37    5    0     120.501     -0.070      0.020     -0.001      0.250
 H1   C2 #8      C1     5   37   37    0     120.501     -0.070      0.003      0.000      0.279
 C3   C2 #8      H1    37   37    5    0     120.149     -0.422      0.023     -0.006      0.250
 H1   C2 #8      C3     5   37   37    0     120.149     -0.422      0.003     -0.001      0.279
 C2   C3 #9      C4    37   37   37    0     120.756      0.779      0.023     -0.019     -0.411
 C4   C3 #9      C2    37   37   37    0     120.756      0.779      0.025     -0.020     -0.411
 C2   C3 #9      H2    37   37    5    0     118.902     -1.669      0.023     -0.024      0.250
 H2   C3 #9      C2     5   37   37    0     118.902     -1.669      0.002     -0.003      0.279
 C4   C3 #9      H2    37   37    5    0     120.341     -0.230      0.025     -0.004      0.250
 H2   C3 #9      C4     5   37   37    0     120.341     -0.230      0.002      0.000      0.279
 N2   C4 #10     C3    40   37   37    0     120.151     -1.482      0.003     -0.009      0.901
 C3   C4 #10     N2    37   37   40    0     120.151     -1.482      0.025     -0.040      0.429
 N2   C4 #10     C5    40   37   37    0     120.145     -1.488      0.003     -0.009      0.901
 C5   C4 #10     N2    37   37   40    0     120.145     -1.488      0.025     -0.041      0.429
 C3   C4 #10     C5    37   37   37    0     118.847     -1.130      0.025      0.029     -0.411
 C5   C4 #10     C3    37   37   37    0     118.847     -1.130      0.025      0.030     -0.411
 C4   C5 #11     C6    37   37   37    0     120.788      0.811      0.025     -0.021     -0.411
 C6   C5 #11     C4    37   37   37    0     120.788      0.811      0.023     -0.020     -0.411
 C4   C5 #11     H3    37   37    5    0     120.208     -0.363      0.025     -0.006      0.250
 H3   C5 #11     C4     5   37   37    0     120.208     -0.363      0.002     -0.001      0.279
 C6   C5 #11     H3    37   37    5    0     119.003     -1.568      0.023     -0.023      0.250
 H3   C5 #11     C6     5   37   37    0     119.003     -1.568      0.002     -0.003      0.279
 C1   C6 #12     C5    37   37   37    0     119.283     -0.694      0.020      0.014     -0.411
 C5   C6 #12     C1    37   37   37    0     119.283     -0.694      0.023      0.017     -0.411
 C1   C6 #12     H4    37   37    5    0     120.729      0.158      0.020      0.002      0.250
 H4   C6 #12     C1     5   37   37    0     120.729      0.158      0.002      0.000      0.279
 C5   C6 #12     H4    37   37    5    0     119.978     -0.593      0.023     -0.009      0.250
 H4   C6 #12     C5     5   37   37    0     119.978     -0.593      0.002     -0.001      0.279
 N1   C7 #13     N3    62   37   58    0     123.286     -2.701      0.018     -0.036      0.300
 N3   C7 #13     N1    58   37   62    0     123.286     -2.701      0.029     -0.059      0.300
 N1   C7 #13     C8    62   37   37    0     120.376     -4.008      0.018     -0.054      0.300
 C8   C7 #13     N1    37   37   62    0     120.376     -4.008      0.034     -0.102      0.300
 N3   C7 #13     C8    58   37   37    0     116.331     -3.721      0.029     -0.082      0.300
 C8   C7 #13     N3    37   37   58    0     116.331     -3.721      0.034     -0.094      0.300
 C7   C8 #14     C9    37   37   37    0     120.698      0.721      0.034     -0.025     -0.411
 C9   C8 #14     C7    37   37   37    0     120.698      0.721      0.021     -0.016     -0.411
 C7   C8 #14     H7    37   37    5    0     119.823     -0.748      0.034     -0.016      0.250
 H7   C8 #14     C7     5   37   37    0     119.823     -0.748      0.006     -0.003      0.279
 C9   C8 #14     H7    37   37    5    0     119.477     -1.094      0.021     -0.015      0.250
 H7   C8 #14     C9     5   37   37    0     119.477     -1.094      0.006     -0.004      0.279
 C8   C9 #15     C10   37   37   37    0     119.637     -0.340      0.021      0.007     -0.411
 C10  C9 #15     C8    37   37   37    0     119.637     -0.340      0.014      0.005     -0.411
 C8   C9 #15     H10   37   37    5    0     119.871     -0.700      0.021     -0.009      0.250
 H10  C9 #15     C8     5   37   37    0     119.871     -0.700      0.004     -0.002      0.279
 C10  C9 #15     H10   37   37    5    0     120.491     -0.080      0.014     -0.001      0.250
 H10  C9 #15     C10    5   37   37    0     120.491     -0.080      0.004      0.000      0.279
 C9   C10 #16    C11   37   37   37    0     118.657     -1.320      0.014      0.020     -0.411
 C11  C10 #16    C9    37   37   37    0     118.657     -1.320      0.012      0.016     -0.411
 C9   C10 #16    H9    37   37    5    0     120.682      0.111      0.014      0.001      0.250
 H9   C10 #16    C9     5   37   37    0     120.682      0.111      0.001      0.000      0.279
 C11  C10 #16    H9    37   37    5    0     120.661      0.090      0.012      0.001      0.250
 H9   C10 #16    C11    5   37   37    0     120.661      0.090      0.001      0.000      0.279
 N3   C11 #17    C10   58   37   37    0     120.062      0.010      0.009      0.000      0.300
 C10  C11 #17    N3    37   37   58    0     120.062      0.010      0.012      0.000      0.300
 N3   C11 #17    H8    58   37    5    0     116.182      2.866      0.009      0.020      0.300
 H8   C11 #17    N3     5   37   58    0     116.182      2.866     -0.001     -0.001      0.100
 C10  C11 #17    H8    37   37    5    0     123.756      3.185      0.012      0.023      0.250
 H8   C11 #17    C10    5   37   37    0     123.756      3.185     -0.001     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8548


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N2   H5   H6 #23        37 40 28 28       -44.044       0.170      0.004
 C4   N2   H6   H5 #22        37 40 28 28        44.094       0.170      0.004
 H5   N2   H6   C4 #10        28 40 28 37       -43.599       0.167      0.004
 C7   N3   C11  H11 #28       37 58 37 36         0.511       0.000      0.025
 C7   N3   H11  C11 #17       37 58 36 37        -0.467       0.000      0.025
 C11  N3   H11  C7 #13        37 58 36 37         0.485       0.000      0.025
 S1   C1   C2   C6 #12        18 37 37 37         1.818       0.003      0.035
 S1   C1   C6   C2 #8         18 37 37 37        -1.824       0.003      0.035
 C2   C1   C6   S1 #1         37 37 37 18         1.842       0.003      0.035
 C1   C2   C3   H1 #18        37 37 37  5        -1.072       0.000      0.015
 C1   C2   H1   C3 #9         37 37  5 37         1.084       0.000      0.015
 C3   C2   H1   C1 #7         37 37  5 37        -1.080       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5        -0.222       0.000      0.015
 C2   C3   H2   C4 #10        37 37  5 37         0.218       0.000      0.015
 C4   C3   H2   C2 #8         37 37  5 37        -0.221       0.000      0.015
 N2   C4   C3   C5 #11        40 37 37 37        -9.253       0.086      0.046
 N2   C4   C5   C3 #9         40 37 37 37         9.253       0.086      0.046
 C3   C4   C5   N2 #5         37 37 37 40        -9.134       0.084      0.046
 C4   C5   C6   H3 #20        37 37 37  5        -0.279       0.000      0.015
 C4   C5   H3   C6 #12        37 37  5 37         0.278       0.000      0.015
 C6   C5   H3   C4 #10        37 37  5 37        -0.274       0.000      0.015
 C1   C6   C5   H4 #21        37 37 37  5         1.013       0.000      0.015
 C1   C6   H4   C5 #11        37 37  5 37        -1.028       0.000      0.015
 C5   C6   H4   C1 #7         37 37  5 37         1.020       0.000      0.015
 N1   C7   N3   C8 #14        62 37 58 37        -0.925       0.001      0.035
 N1   C7   C8   N3 #6         62 37 37 58         0.896       0.001      0.035
 N3   C7   C8   N1 #4         58 37 37 62        -0.862       0.001      0.035
 C7   C8   C9   H7 #24        37 37 37  5         0.520       0.000      0.015
 C7   C8   H7   C9 #15        37 37  5 37        -0.515       0.000      0.015
 C9   C8   H7   C7 #13        37 37  5 37         0.513       0.000      0.015
 C8   C9   C10  H10 #27       37 37 37  5         0.208       0.000      0.015
 C8   C9   H10  C10 #16       37 37  5 37        -0.208       0.000      0.015
 C10  C9   H10  C8 #14        37 37  5 37         0.210       0.000      0.015
 C9   C10  C11  H9 #26        37 37 37  5        -0.072       0.000      0.015
 C9   C10  H9   C11 #17       37 37  5 37         0.073       0.000      0.015
 C11  C10  H9   C9 #15        37 37  5 37        -0.073       0.000      0.015
 N3   C11  C10  H8 #25        58 37 37  5         0.160       0.000      0.035
 N3   C11  H8   C10 #16       58 37  5 37        -0.155       0.000      0.035
 C10  C11  H8   N3 #6         37 37  5 58         0.167       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7767


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      C7 #13     N3       18  62  37  58     0      15.401     0.254   0.000   3.600   0.000
 S1   N1 #4      C7 #13     C8       18  62  37  37     0    -165.670     0.221   0.000   3.600   0.000
 S1   C1 #7      C2 #8      C3       18  37  37  37     0    -179.597     0.000   0.000   7.000   0.000
 S1   C1 #7      C2 #8      H1       18  37  37   5     0      -0.841     0.002   0.000   7.000   0.000
 S1   C1 #7      C6 #12     C5       18  37  37  37     0     179.644     0.000   0.000   7.000   0.000
 S1   C1 #7      C6 #12     H4       18  37  37   5     0       0.823     0.001   0.000   7.000   0.000
 O1   S1 #1      N1 #4      C7       32  18  62  37     0      95.328     0.319   0.000   0.000   0.500
 O1   S1 #1      C1 #7      C2       32  18  37  37     0      30.484    -0.707  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #7      C6       32  18  37  37     0    -147.422    -0.639  -0.173  -0.965  -0.610
 O2   S1 #1      N1 #4      C7       32  18  62  37     0     -36.152     0.171   0.000   0.000   0.500
 O2   S1 #1      C1 #7      C2       32  18  37  37     0     149.757    -0.565  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #7      C6       32  18  37  37     0     -28.149    -0.712  -0.173  -0.965  -0.610
 N1   S1 #1      C1 #7      C2       62  18  37  37     0     -91.065    -1.358   0.000  -1.200  -0.300
 N1   S1 #1      C1 #7      C6       62  18  37  37     0      91.029    -1.358   0.000  -1.200  -0.300
 N1   C7 #13     N3 #6      C11      62  37  58  37     0    -179.780     0.000   0.000   6.000   0.000
 N1   C7 #13     N3 #6      H11      62  37  58  36     0       0.788     0.001   0.000   6.000   0.000
 N1   C7 #13     C8 #14     C9       62  37  37  37     0    -179.985     0.000   0.000   7.000   0.000
 N1   C7 #13     C8 #14     H7       62  37  37   5     0       0.614     0.001   0.000   7.000   0.000
 N2   C4 #10     C3 #9      C2       40  37  37  37     0     174.552     0.063   0.000   7.000   0.000
 N2   C4 #10     C3 #9      H2       40  37  37   5     0      -5.191     0.057   0.000   7.000   0.000
 N2   C4 #10     C5 #11     C6       40  37  37  37     0    -174.498     0.064   0.000   7.000   0.000
 N2   C4 #10     C5 #11     H3       40  37  37   5     0       5.179     0.057   0.000   7.000   0.000
 N3   C7 #13     C8 #14     C9       58  37  37  37     0      -0.985     0.002   0.000   7.000   0.000
 N3   C7 #13     C8 #14     H7       58  37  37   5     0     179.614     0.000   0.000   7.000   0.000
 N3   C11 #17    C10 #16    C9       58  37  37  37     0      -0.101     0.000   0.000   7.000   0.000
 N3   C11 #17    C10 #16    H9       58  37  37   5     0     179.983     0.000   0.000   7.000   0.000
 C1   S1 #1      N1 #4      C7       37  18  62  37     0    -149.959     0.251   0.000   0.000   0.500
 C1   C2 #8      C3 #9      C4       37  37  37  37     0      -1.789     0.007   0.000   7.000   0.000
 C1   C2 #8      C3 #9      H2       37  37  37   5     0     177.958     0.009   0.000   7.000   0.000
 C1   C6 #12     C5 #11     C4       37  37  37  37     0       1.679     0.006   0.000   7.000   0.000
 C1   C6 #12     C5 #11     H3       37  37  37   5     0    -178.002     0.009   0.000   7.000   0.000
 C2   C1 #7      C6 #12     C5       37  37  37  37     0       1.766     0.007   0.000   7.000   0.000
 C2   C1 #7      C6 #12     H4       37  37  37   5     0    -177.055     0.018   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C5       37  37  37  37     0       5.130     0.056   0.000   7.000   0.000
 C3   C2 #8      C1 #7      C6       37  37  37  37     0      -1.713     0.006   0.000   7.000   0.000
 C3   C4 #10     N2 #5      H5       37  37  40  28     0      29.743     3.015   0.715   2.628   3.355
 C3   C4 #10     N2 #5      H6       37  37  40  28     0     160.312     1.134   0.715   2.628   3.355
 C3   C4 #10     C5 #11     C6       37  37  37  37     0      -5.076     0.055   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H3       37  37  37   5     0     174.601     0.062   0.000   7.000   0.000
 C4   C3 #9      C2 #8      H1       37  37  37   5     0     179.451     0.001   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H4       37  37  37   5     0    -179.491     0.001   0.000   7.000   0.000
 C5   C4 #10     N2 #5      H5       37  37  40  28     0    -160.974     1.065   0.715   2.628   3.355
 C5   C4 #10     N2 #5      H6       37  37  40  28     0     -30.404     2.981   0.715   2.628   3.355
 C5   C4 #10     C3 #9      H2       37  37  37   5     0    -174.613     0.062   0.000   7.000   0.000
 C6   C1 #7      C2 #8      H1       37  37  37   5     0     177.044     0.019   0.000   7.000   0.000
 C7   N3 #6      C11 #17    C10      37  58  37  37     0      -0.730     0.001   0.000   6.000   0.000
 C7   N3 #6      C11 #17    H8       37  58  37   5     0     179.449     0.001   0.000   6.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0       0.249     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H10      37  37  37   5     0    -179.511     0.001   0.000   7.000   0.000
 C8   C7 #13     N3 #6      C11      37  37  58  37     0       1.252     0.003   0.000   6.000   0.000
 C8   C7 #13     N3 #6      H11      37  37  58  36     0    -178.180     0.006   0.000   6.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.309     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H9       37  37  37   5     0    -179.775     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H8       37  37  37   5     0     179.706     0.000   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H7       37  37  37   5     0     179.652     0.000   0.000   7.000   0.000
 C10  C11 #17    N3 #6      H11      37  37  58  36     0     178.681     0.003   0.000   6.000   0.000
 C11  C10 #16    C9 #15     H10      37  37  37   5     0    -179.933     0.000   0.000   7.000   0.000
 H1   C2 #8      C3 #9      H2        5  37  37   5     0      -0.803     0.001   0.000   7.000   0.000
 H3   C5 #11     C6 #12     H4        5  37  37   5     0       0.828     0.001   0.000   7.000   0.000
 H7   C8 #14     C9 #15     H10       5  37  37   5     0      -0.108     0.000   0.000   7.000   0.000
 H8   C11 #17    N3 #6      H11       5  37  58  36     0      -1.140     0.002   0.000   6.000   0.000
 H8   C11 #17    C10 #16    H9        5  37  37   5     0      -0.210     0.000   0.000   7.000   0.000
 H9   C10 #16    C9 #15     H10       5  37  37   5     0      -0.016     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.6561


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.755    37.034    69.652   -32.618   -59.859     4.070

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #6      S1 #1       2.855    2.444    4.312   -1.869  -13.029  3.853  0.134 
 N3 #6      O1 #2       3.681   -0.074    0.066   -0.140   10.356  3.650  0.074 
 N3 #6      O2 #3       2.529    2.922    4.504   -1.581   14.982  3.650  0.074 
 C1 #7      N2 #5       4.192   -0.065    0.044   -0.109    0.634  4.055  0.068 
 C1 #7      N3 #6       4.421   -0.048    0.016   -0.064    0.120  3.975  0.064 
 C2 #8      O1 #2       2.923    1.210    2.120   -0.910    8.167  3.955  0.064 
 C2 #8      O2 #3       3.816   -0.061    0.101   -0.162    6.280  3.955  0.064 
 C2 #8      N1 #4       3.546    0.110    0.513   -0.403    2.993  4.174  0.070 
 C2 #8      N2 #5       3.707   -0.035    0.209   -0.244    8.950  4.055  0.068 
 C3 #9      S1 #1       4.063   -0.133    0.150   -0.283   -7.712  4.100  0.133 
 C3 #9      O1 #2       4.290   -0.053    0.022   -0.076    7.460  3.955  0.064 
 C3 #9      N1 #4       4.774   -0.046    0.012   -0.058    2.975  4.174  0.070 
 C4 #10     S1 #1       4.592   -0.096    0.030   -0.127    6.074  4.100  0.133 
 C4 #10     C1 #7       2.796    3.944    5.792   -1.847   -0.079  4.193  0.068 
 C5 #11     S1 #1       4.066   -0.133    0.148   -0.282   -7.706  4.100  0.133 
 C5 #11     O2 #3       4.299   -0.053    0.022   -0.075    7.445  3.955  0.064 
 C5 #11     N1 #4       4.777   -0.046    0.012   -0.058    2.973  4.174  0.070 
 C5 #11     C2 #8       2.791    4.012    5.879   -1.868    1.972  4.193  0.068 
 C6 #12     O1 #2       3.797   -0.060    0.108   -0.168    6.312  3.955  0.064 
 C6 #12     O2 #3       2.928    1.187    2.088   -0.901    8.155  3.955  0.064 
 C6 #12     N1 #4       3.551    0.106    0.506   -0.400    2.989  4.174  0.070 
 C6 #12     N2 #5       3.707   -0.035    0.209   -0.244    8.948  4.055  0.068 
 C6 #12     C3 #9       2.792    3.999    5.862   -1.864    1.972  4.193  0.068 
 C7 #13     O1 #2       3.380    0.085    0.443   -0.358   -5.145  3.955  0.064 
 C7 #13     O2 #3       2.883    1.432    2.425   -0.994   -6.015  3.955  0.064 
 C7 #13     C1 #7       3.934   -0.054    0.151   -0.205   -0.061  4.193  0.068 
 C7 #13     C6 #12      4.562   -0.055    0.023   -0.078   -1.177  4.193  0.068 
 C8 #14     S1 #1       3.824   -0.100    0.321   -0.420   -8.187  4.100  0.133 
 C8 #14     O1 #2       4.539   -0.041    0.011   -0.052    7.056  3.955  0.064 
 C8 #14     O2 #3       4.288   -0.053    0.023   -0.076    7.463  3.955  0.064 
 C9 #15     S1 #1       4.939   -0.067    0.012   -0.078   -8.478  4.100  0.133 
 C9 #15     N1 #4       3.669    0.021    0.344   -0.323    2.894  4.174  0.070 
 C9 #15     N3 #6       2.721    2.875    4.357   -1.481    2.413  3.975  0.064 
 C10 #16    N1 #4       4.153   -0.070    0.074   -0.144    3.414  4.174  0.070 
 C10 #16    C7 #13      2.800    3.884    5.713   -1.829   -1.429  4.193  0.068 
 C11 #17    S1 #1       4.177   -0.131    0.105   -0.236   14.075  4.100  0.133 
 C11 #17    O2 #3       3.699   -0.050    0.149   -0.199  -12.147  3.955  0.064 
 C11 #17    N1 #4       3.623    0.049    0.399   -0.351   -4.121  4.174  0.070 
 C11 #17    C8 #14      2.743    4.733    6.819   -2.085   -2.822  4.193  0.068 
 H1 #18     S1 #1       2.897    0.357    0.836   -0.480   10.763  3.643  0.054 
 H1 #18     O1 #2       2.572    0.421    0.816   -0.396  -12.350  3.368  0.034 
 H1 #18     N1 #4       3.595   -0.024    0.046   -0.070   -3.937  3.763  0.026 
 H1 #18     C4 #10      3.414   -0.006    0.091   -0.098    1.078  3.793  0.025 
 H1 #18     C5 #11      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H1 #18     C6 #12      3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #19     N2 #5       2.667    0.474    0.862   -0.387  -12.373  3.563  0.030 
 H2 #19     C1 #7       3.388   -0.002    0.100   -0.103   -0.098  3.793  0.025 
 H2 #19     C5 #11      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H2 #19     C6 #12      3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2 #19     H1 #18      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H3 #20     N2 #5       2.665    0.479    0.869   -0.389  -12.383  3.563  0.030 
 H3 #20     C1 #7       3.389   -0.003    0.100   -0.102   -0.098  3.793  0.025 
 H3 #20     C2 #8       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H3 #20     C3 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #21     S1 #1       2.909    0.333    0.800   -0.467   10.720  3.643  0.054 
 H4 #21     O2 #3       2.569    0.426    0.825   -0.398  -12.362  3.368  0.034 
 H4 #21     N1 #4       3.606   -0.024    0.045   -0.069   -3.925  3.763  0.026 
 H4 #21     C2 #8       3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H4 #21     C3 #9       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #21     C4 #10      3.413   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H4 #21     H3 #20      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H5 #22     C3 #9       2.584    0.413    0.786   -0.373   -5.673  3.403  0.031 
 H5 #22     C5 #11      3.280   -0.030    0.050   -0.080   -4.487  3.403  0.031 
 H5 #22     H2 #19      2.423    0.015    0.121   -0.106    8.058  2.792  0.021 
 H6 #23     C3 #9       3.279   -0.030    0.050   -0.080   -4.488  3.403  0.031 
 H6 #23     C5 #11      2.588    0.404    0.772   -0.369   -5.664  3.403  0.031 
 H6 #23     H3 #20      2.427    0.014    0.119   -0.105    8.045  2.792  0.021 
 H7 #24     N1 #4       2.643    0.885    1.394   -0.509   -3.997  3.763  0.026 
 H7 #24     N3 #6       3.342   -0.032    0.042   -0.075   -1.971  3.409  0.033 
 H7 #24     C10 #16     3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H7 #24     C11 #17     3.832   -0.024    0.022   -0.046    2.707  3.793  0.025 
 H8 #25     C7 #13      3.320    0.010    0.127   -0.117    1.208  3.793  0.025 
 H8 #25     C8 #14      3.823   -0.024    0.022   -0.047   -1.929  3.793  0.025 
 H8 #25     C9 #15      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H9 #26     N3 #6       3.342   -0.032    0.042   -0.075   -1.972  3.409  0.033 
 H9 #26     C7 #13      3.886   -0.024    0.018   -0.042    1.380  3.793  0.025 
 H9 #26     C8 #14      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #26     H8 #25      2.541    0.027    0.146   -0.119    2.163  2.970  0.022 
 H10 #27    C7 #13      3.419   -0.007    0.090   -0.097    1.174  3.793  0.025 
 H10 #27    C11 #17     3.380   -0.001    0.103   -0.104    2.298  3.793  0.025 
 H10 #27    H7 #24      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H10 #27    H9 #26      2.494    0.047    0.181   -0.134    2.202  2.970  0.022 
 H11 #28    S1 #1       2.408    1.459    2.468   -1.009   52.424  3.305  0.065 
 H11 #28    O2 #3       1.650    1.170    1.704   -0.534  -58.017  2.494  0.019 
 H11 #28    N1 #4       2.554   -0.014    0.034   -0.048  -12.592  2.707  0.016 
 H11 #28    C8 #14      3.273   -0.029    0.051   -0.081   -5.137  3.403  0.031 
 H11 #28    C10 #16     3.297   -0.030    0.047   -0.077   -5.101  3.403  0.031 
 H11 #28    H8 #25      2.328    0.055    0.193   -0.138    7.181  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BIHKEI01

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           9           8
  EXOCYCLIC MULT BOND          12           5
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        35    O2 #2         6    O3 #3         6    N1 #4        58
 C1 #5        37    C2 #6        37    C3 #7         1    C4 #8        37
 C5 #9        37    C6 #10        1    C7 #11        1    C8 #12       37
 H23 #13      21    H3 #14       36    H131 #15      5    H132 #16      5
 H133 #17      5    H14 #18       5    H161 #19      5    H162 #20      5
 H17 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OM2    O2 #2       OR     O3 #3       OR     N1 #4       NPD+
 C1 #5       CB     C2 #6       CB     C3 #7       CR     C4 #8       CB  
 C5 #9       CB     C6 #10      CR     C7 #11      CR     C8 #12      CB  
 H23 #13     HOR    H3 #14      HPD+   H131 #15    HC     H132 #16    HC  
 H133 #17    HC     H14 #18     HC     H161 #19    HC     H162 #20    HC  
 H17 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.829    O2 #2     -0.560    O3 #3     -0.680    N1 #4     -0.179
 C1 #5     -0.171    C2 #6      0.217    C3 #7      0.143    C4 #8      0.211
 C5 #9     -0.143    C6 #10     0.423    C7 #11     0.704    C8 #12    -0.143
 H23 #13    0.400    H3 #14     0.457    H131 #15   0.000    H132 #16   0.000
 H133 #17   0.000    H14 #18    0.150    H161 #19   0.000    H162 #20   0.000
 H17 #21    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -1.000    O2 #2      0.000    O3 #3      0.000    N1 #4      1.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 H23 #13    0.000    H3 #14     0.000    H131 #15   0.000    H132 #16   0.000
 H133 #17   0.000    H14 #18    0.000    H161 #19   0.000    H162 #20   0.000
 H17 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -42.47323
 
 Bond Stretching          1.89370
 Angle Bending           14.13973
 Out-of-Plane Bending     0.05390
 Stretch-Bend            -0.24420
 Bond Torsion
     Rotatable Bonds      0.85669
     Ring Bonds           2.58778
     Total Torsion        3.44448
 Nonbonded
     vdW Repulsion       41.28771
     vdW Attraction     -20.52364
     Net vdW             20.76407
 Electrostatic          -82.52490
 
     RMS gradient =  1.07E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #5         35   37     0      1.271    1.262    0.009     0.053     9.767
 O2 #2      C6 #10         6    1     0      1.436    1.418    0.018     0.113     5.047
 O2 #2      C7 #11         6    1     0      1.446    1.418    0.028     0.273     5.047
 O3 #3      C7 #11         6    1     0      1.414    1.418   -0.004     0.006     5.047
 O3 #3      H23 #13        6   21     0      0.982    0.972    0.010     0.055     7.794
 N1 #4      C2 #6         58   37     0      1.350    1.326    0.024     0.288     7.432
 N1 #4      C4 #8         58   37     0      1.340    1.326    0.014     0.103     7.432
 N1 #4      H3 #14        58   36     0      1.015    1.019   -0.004     0.009     6.610
 C1 #5      C2 #6         37   37     0      1.411    1.374    0.037     0.516     5.573
 C1 #5      C8 #12        37   37     0      1.399    1.374    0.025     0.234     5.573
 C2 #6      C3 #7         37    1     0      1.503    1.486    0.017     0.095     4.957
 C3 #7      H131 #15       1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H132 #16       1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H133 #17       1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #8      C5 #9         37   37     0      1.366    1.374   -0.008     0.024     5.573
 C4 #8      H14 #18       37    5     0      1.082    1.084   -0.002     0.002     5.306
 C5 #9      C6 #10        37    1     0      1.477    1.486   -0.009     0.031     4.957
 C5 #9      C8 #12        37   37     0      1.380    1.374    0.006     0.015     5.573
 C6 #10     H161 #19       1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H162 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     C8 #12         1   37     0      1.501    1.486    0.015     0.074     4.957
 C7 #11     H17 #21        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8937


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C6   O2 #2      C7     1    6    1    0     109.711    106.926      2.785      0.200      1.197
 C7   O3 #3      H23    1    6   21    0     102.331    106.503     -4.172      0.311      0.793
 C2   N1 #4      C4    37   58   37    0     123.613    122.710      0.903      0.018      0.996
 C2   N1 #4      H3    37   58   36    0     117.460    118.713     -1.253      0.023      0.650
 C4   N1 #4      H3    37   58   36    0     118.918    118.713      0.205      0.001      0.650
 O1   C1 #5      C2    35   37   37    0     123.796    131.858     -8.062      1.451      0.964
 O1   C1 #5      C8    35   37   37    0     121.870    131.858     -9.988      2.255      0.964
 C2   C1 #5      C8    37   37   37    0     114.322    119.977     -5.655      0.488      0.669
 N1   C2 #6      C1    58   37   37    0     120.743    120.052      0.691      0.011      1.014
 N1   C2 #6      C3    58   37    1    0     117.251    116.528      0.723      0.012      1.027
 C1   C2 #6      C3    37   37    1    0     121.996    120.419      1.577      0.043      0.803
 C2   C3 #7      H131  37    1    5    0     111.019    109.491      1.528      0.032      0.627
 C2   C3 #7      H132  37    1    5    0     110.452    109.491      0.961      0.013      0.627
 C2   C3 #7      H133  37    1    5    0     110.531    109.491      1.040      0.015      0.627
 H131 C3 #7      H132   5    1    5    0     107.680    108.836     -1.156      0.015      0.516
 H131 C3 #7      H133   5    1    5    0     107.539    108.836     -1.297      0.019      0.516
 H132 C3 #7      H133   5    1    5    0     109.529    108.836      0.693      0.005      0.516
 N1   C4 #8      C5    58   37   37    0     118.769    120.052     -1.283      0.037      1.014
 N1   C4 #8      H14   58   37    5    0     117.082    113.316      3.766      0.212      0.699
 C5   C4 #8      H14   37   37    5    0     124.146    120.571      3.575      0.154      0.563
 C4   C5 #9      C6    37   37    1    0     131.143    120.419     10.724      1.873      0.803
 C4   C5 #9      C8    37   37   37    0     118.972    119.977     -1.005      0.015      0.669
 C6   C5 #9      C8     1   37   37    0     109.798    120.419    -10.621      2.133      0.803
 O2   C6 #10     C5     6    1   37    0     104.659    107.978     -3.319      0.217      0.878
 O2   C6 #10     H161   6    1    5    0     108.860    108.577      0.283      0.001      0.781
 O2   C6 #10     H162   6    1    5    0     108.690    108.577      0.113      0.000      0.781
 C5   C6 #10     H161  37    1    5    0     111.642    109.491      2.151      0.063      0.627
 C5   C6 #10     H162  37    1    5    0     112.447    109.491      2.956      0.118      0.627
 H161 C6 #10     H162   5    1    5    0     110.304    108.836      1.468      0.024      0.516
 O2   C7 #11     O3     6    1    6    0     110.796    111.368     -0.572      0.008      1.156
 O2   C7 #11     C8     6    1   37    0     104.269    107.978     -3.709      0.272      0.878
 O2   C7 #11     H17    6    1    5    0     108.640    108.577      0.063      0.000      0.781
 O3   C7 #11     C8     6    1   37    0     109.448    107.978      1.470      0.041      0.878
 O3   C7 #11     H17    6    1    5    0     110.574    108.577      1.997      0.067      0.781
 C8   C7 #11     H17   37    1    5    0     112.953    109.491      3.462      0.161      0.627
 C1   C8 #12     C5    37   37   37    0     123.509    119.977      3.532      0.178      0.669
 C1   C8 #12     C7    37   37    1    0     127.917    120.419      7.498      0.938      0.803
 C5   C8 #12     C7    37   37    1    0     108.481    120.419    -11.938      2.718      0.803

     TOTAL ANGLE STRAIN ENERGY =    14.1397


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C6   O2 #2      C7     1    6    1    0     109.711      2.785      0.018      0.039      0.309
 C7   O2 #2      C6     1    6    1    0     109.711      2.785      0.028      0.061      0.309
 C7   O3 #3      H23    1    6   21    0     102.331     -4.172     -0.004      0.011      0.256
 H23  O3 #3      C7    21    6    1    0     102.331     -4.172      0.010     -0.015      0.143
 C2   N1 #4      C4    37   58   37    0     123.613      0.903      0.024      0.016      0.300
 C4   N1 #4      C2    37   58   37    0     123.613      0.903      0.014      0.010      0.300
 C2   N1 #4      H3    37   58   36    0     117.460     -1.253      0.024     -0.022      0.300
 H3   N1 #4      C2    36   58   37    0     117.460     -1.253     -0.004      0.001      0.100
 C4   N1 #4      H3    37   58   36    0     118.918      0.205      0.014      0.002      0.300
 H3   N1 #4      C4    36   58   37    0     118.918      0.205     -0.004      0.000      0.100
 O1   C1 #5      C2    35   37   37    0     123.796     -8.062      0.009     -0.053      0.300
 C2   C1 #5      O1    37   37   35    0     123.796     -8.062      0.037     -0.226      0.300
 O1   C1 #5      C8    35   37   37    0     121.870     -9.988      0.009     -0.066      0.300
 C8   C1 #5      O1    37   37   35    0     121.870     -9.988      0.025     -0.186      0.300
 C2   C1 #5      C8    37   37   37    0     114.322     -5.655      0.037      0.217     -0.411
 C8   C1 #5      C2    37   37   37    0     114.322     -5.655      0.025      0.145     -0.411
 N1   C2 #6      C1    58   37   37    0     120.743      0.691      0.024      0.012      0.300
 C1   C2 #6      N1    37   37   58    0     120.743      0.691      0.037      0.019      0.300
 N1   C2 #6      C3    58   37    1    0     117.251      0.723      0.024      0.013      0.300
 C3   C2 #6      N1     1   37   58    0     117.251      0.723      0.017      0.009      0.300
 C1   C2 #6      C3    37   37    1    0     121.996      1.577      0.037      0.046      0.311
 C3   C2 #6      C1     1   37   37    0     121.996      1.577      0.017      0.032      0.485
 C2   C3 #7      H131  37    1    5    0     111.019      1.528      0.017      0.018      0.287
 H131 C3 #7      C2     5    1   37    0     111.019      1.528      0.002      0.001      0.074
 C2   C3 #7      H132  37    1    5    0     110.452      0.961      0.017      0.011      0.287
 H132 C3 #7      C2     5    1   37    0     110.452      0.961      0.002      0.000      0.074
 C2   C3 #7      H133  37    1    5    0     110.531      1.040      0.017      0.012      0.287
 H133 C3 #7      C2     5    1   37    0     110.531      1.040      0.002      0.000      0.074
 H131 C3 #7      H132   5    1    5    0     107.680     -1.156      0.002     -0.001      0.115
 H132 C3 #7      H131   5    1    5    0     107.680     -1.156      0.002     -0.001      0.115
 H131 C3 #7      H133   5    1    5    0     107.539     -1.297      0.002     -0.001      0.115
 H133 C3 #7      H131   5    1    5    0     107.539     -1.297      0.002     -0.001      0.115
 H132 C3 #7      H133   5    1    5    0     109.529      0.693      0.002      0.000      0.115
 H133 C3 #7      H132   5    1    5    0     109.529      0.693      0.002      0.000      0.115
 N1   C4 #8      C5    58   37   37    0     118.769     -1.283      0.014     -0.014      0.300
 C5   C4 #8      N1    37   37   58    0     118.769     -1.283     -0.008      0.007      0.300
 N1   C4 #8      H14   58   37    5    0     117.082      3.766      0.014      0.040      0.300
 H14  C4 #8      N1     5   37   58    0     117.082      3.766     -0.002     -0.002      0.100
 C5   C4 #8      H14   37   37    5    0     124.146      3.575     -0.008     -0.017      0.250
 H14  C4 #8      C5     5   37   37    0     124.146      3.575     -0.002     -0.005      0.279
 C4   C5 #9      C6    37   37    1    0     131.143     10.724     -0.008     -0.064      0.311
 C6   C5 #9      C4     1   37   37    0     131.143     10.724     -0.009     -0.120      0.485
 C4   C5 #9      C8    37   37   37    0     118.972     -1.005     -0.008     -0.008     -0.411
 C8   C5 #9      C4    37   37   37    0     118.972     -1.005      0.006      0.006     -0.411
 C6   C5 #9      C8     1   37   37    0     109.798    -10.621     -0.009      0.119      0.485
 C8   C5 #9      C6    37   37    1    0     109.798    -10.621      0.006     -0.051      0.311
 O2   C6 #10     C5     6    1   37    0     104.659     -3.319      0.018     -0.046      0.310
 C5   C6 #10     O2    37    1    6    0     104.659     -3.319     -0.009      0.012      0.160
 O2   C6 #10     H161   6    1    5    0     108.860      0.283      0.018      0.006      0.436
 H161 C6 #10     O2     5    1    6    0     108.860      0.283      0.001      0.000      0.013
 O2   C6 #10     H162   6    1    5    0     108.690      0.113      0.018      0.002      0.436
 H162 C6 #10     O2     5    1    6    0     108.690      0.113      0.000      0.000      0.013
 C5   C6 #10     H161  37    1    5    0     111.642      2.151     -0.009     -0.014      0.287
 H161 C6 #10     C5     5    1   37    0     111.642      2.151      0.001      0.000      0.074
 C5   C6 #10     H162  37    1    5    0     112.447      2.956     -0.009     -0.020      0.287
 H162 C6 #10     C5     5    1   37    0     112.447      2.956      0.000      0.000      0.074
 H161 C6 #10     H162   5    1    5    0     110.304      1.468      0.001      0.000      0.115
 H162 C6 #10     H161   5    1    5    0     110.304      1.468      0.000      0.000      0.115
 O2   C7 #11     O3     6    1    6    0     110.796     -0.572      0.028     -0.013      0.320
 O3   C7 #11     O2     6    1    6    0     110.796     -0.572     -0.004      0.002      0.320
 O2   C7 #11     C8     6    1   37    0     104.269     -3.709      0.028     -0.081      0.310
 C8   C7 #11     O2    37    1    6    0     104.269     -3.709      0.015     -0.022      0.160
 O2   C7 #11     H17    6    1    5    0     108.640      0.063      0.028      0.002      0.436
 H17  C7 #11     O2     5    1    6    0     108.640      0.063      0.001      0.000      0.013
 O3   C7 #11     C8     6    1   37    0     109.448      1.470     -0.004     -0.005      0.310
 C8   C7 #11     O3    37    1    6    0     109.448      1.470      0.015      0.009      0.160
 O3   C7 #11     H17    6    1    5    0     110.574      1.997     -0.004     -0.009      0.436
 H17  C7 #11     O3     5    1    6    0     110.574      1.997      0.001      0.000      0.013
 C8   C7 #11     H17   37    1    5    0     112.953      3.462      0.015      0.036      0.287
 H17  C7 #11     C8     5    1   37    0     112.953      3.462      0.001      0.001      0.074
 C1   C8 #12     C5    37   37   37    0     123.509      3.532      0.025     -0.090     -0.411
 C5   C8 #12     C1    37   37   37    0     123.509      3.532      0.006     -0.022     -0.411
 C1   C8 #12     C7    37   37    1    0     127.917      7.498      0.025      0.145      0.311
 C7   C8 #12     C1     1   37   37    0     127.917      7.498      0.015      0.133      0.485
 C5   C8 #12     C7    37   37    1    0     108.481    -11.938      0.006     -0.057      0.311
 C7   C8 #12     C5     1   37   37    0     108.481    -11.938      0.015     -0.212      0.485

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2442


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C4   H3 #14        37 58 37 36         1.026       0.001      0.025
 C2   N1   H3   C4 #8         37 58 36 37        -0.963       0.001      0.025
 C4   N1   H3   C2 #6         37 58 36 37         0.976       0.001      0.025
 O1   C1   C2   C8 #12        35 37 37 37        -1.137       0.001      0.035
 O1   C1   C8   C2 #6         35 37 37 37         1.113       0.001      0.035
 C2   C1   C8   O1 #1         37 37 37 35        -1.037       0.001      0.035
 N1   C2   C1   C3 #7         58 37 37  1        -1.000       0.001      0.035
 N1   C2   C3   C1 #5         58 37  1 37         0.966       0.001      0.035
 C1   C2   C3   N1 #4         37 37  1 58        -1.013       0.001      0.035
 N1   C4   C5   H14 #18       58 37 37  5         0.470       0.000      0.035
 N1   C4   H14  C5 #9         58 37  5 37        -0.463       0.000      0.035
 C5   C4   H14  N1 #4         37 37  5 58         0.498       0.000      0.035
 C4   C5   C6   C8 #12        37 37  1 37        -3.297       0.010      0.040
 C4   C5   C8   C6 #10        37 37 37  1         2.837       0.007      0.040
 C6   C5   C8   C4 #8          1 37 37 37        -2.638       0.006      0.040
 C1   C8   C5   C7 #11        37 37 37  1        -3.080       0.008      0.040
 C1   C8   C7   C5 #9         37 37  1 37         3.256       0.009      0.040
 C5   C8   C7   C1 #5         37 37  1 37        -2.708       0.006      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0539


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #5      C2 #6      N1       35  37  37  58     0     176.858     0.021   0.000   7.000   0.000
 O1   C1 #5      C2 #6      C3       35  37  37   1     0      -1.963     0.008   0.000   7.000   0.000
 O1   C1 #5      C8 #12     C5       35  37  37  37     0    -175.603     0.041   0.000   7.000   0.000
 O1   C1 #5      C8 #12     C7       35  37  37   1     0       0.491     0.001   0.000   7.000   0.000
 O2   C6 #10     C5 #9      C4        6   1  37  37     0    -171.448     0.007   0.000   0.000   0.150
 O2   C6 #10     C5 #9      C8        6   1  37  37     5      12.056     0.000   0.000   0.000   0.000
 O2   C7 #11     O3 #3      H23       6   1   6  21     0     159.298    -0.462   1.488  -3.401  -0.320
 O2   C7 #11     C8 #12     C1        6   1  37  37     0     174.677     0.003   0.000   0.000   0.150
 O2   C7 #11     C8 #12     C5        6   1  37  37     5      -8.756     0.000   0.000   0.000   0.000
 O3   C7 #11     O2 #2      C6        6   1   6   1     0    -101.036    -0.033   0.229  -0.710   0.722
 O3   C7 #11     C8 #12     C1        6   1  37  37     0     -66.749     0.005   0.000   0.000   0.150
 O3   C7 #11     C8 #12     C5        6   1  37  37     0     109.818     0.140   0.000   0.000   0.150
 N1   C2 #6      C1 #5      C8       58  37  37  37     0      -1.894     0.008   0.000   7.000   0.000
 N1   C2 #6      C3 #7      H131     58  37   1   5     0       2.904     0.199   0.000   0.000   0.200
 N1   C2 #6      C3 #7      H132     58  37   1   5     0    -116.472     0.198   0.000   0.000   0.200
 N1   C2 #6      C3 #7      H133     58  37   1   5     0     122.154     0.199   0.000   0.000   0.200
 N1   C4 #8      C5 #9      C6       58  37  37   1     0    -176.397     0.028   0.000   7.000   0.000
 N1   C4 #8      C5 #9      C8       58  37  37  37     0      -0.166     0.000   0.000   7.000   0.000
 C1   C2 #6      N1 #4      C4       37  37  58  37     0      -0.310     0.000   0.000   6.000   0.000
 C1   C2 #6      N1 #4      H3       37  37  58  36     0    -179.154     0.001   0.000   6.000   0.000
 C1   C2 #6      C3 #7      H131     37  37   1   5     0    -178.236     0.000   0.000  -0.420   0.391
 C1   C2 #6      C3 #7      H132     37  37   1   5     0      62.389    -0.328   0.000  -0.420   0.391
 C1   C2 #6      C3 #7      H133     37  37   1   5     0     -58.986    -0.308   0.000  -0.420   0.391
 C1   C8 #12     C5 #9      C4       37  37  37  37     0      -2.236     0.011   0.000   7.000   0.000
 C1   C8 #12     C5 #9      C6       37  37  37   1     0     174.748     0.059   0.000   7.000   0.000
 C1   C8 #12     C7 #11     H17      37  37   1   5     0      56.911    -0.292   0.000  -0.420   0.391
 C2   N1 #4      C4 #8      C5       37  58  37  37     0       1.414     0.004   0.000   6.000   0.000
 C2   N1 #4      C4 #8      H14      37  58  37   5     0    -178.058     0.007   0.000   6.000   0.000
 C2   C1 #5      C8 #12     C5       37  37  37  37     0       3.176     0.021   0.000   7.000   0.000
 C2   C1 #5      C8 #12     C7       37  37  37   1     0     179.270     0.001   0.000   7.000   0.000
 C3   C2 #6      N1 #4      C4        1  37  58  37     0     178.566     0.004   0.000   6.000   0.000
 C3   C2 #6      N1 #4      H3        1  37  58  36     0      -0.278     0.000   0.000   6.000   0.000
 C3   C2 #6      C1 #5      C8        1  37  37  37     0     179.285     0.001   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H161     37  37   1   5     0      70.955    -0.344   0.000  -0.420   0.391
 C4   C5 #9      C6 #10     H162     37  37   1   5     0     -53.644    -0.262   0.000  -0.420   0.391
 C4   C5 #9      C8 #12     C7       37  37  37   1     0    -178.988     0.002   0.000   7.000   0.000
 C5   C4 #8      N1 #4      H3       37  37  58  36     0    -179.758     0.000   0.000   6.000   0.000
 C5   C6 #10     O2 #2      C7       37   1   6   1     5     -17.822     0.300   0.000  -0.200   0.400
 C5   C8 #12     C7 #11     H17      37  37   1   5     0    -126.522     0.108   0.000  -0.420   0.391
 C6   O2 #2      C7 #11     C8        1   6   1  37     5      16.614     0.313   0.000  -0.200   0.400
 C6   O2 #2      C7 #11     H17       1   6   1   5     0     137.308     0.683   0.571   0.319   0.570
 C6   C5 #9      C4 #8      H14       1  37  37   5     0       3.035     0.020   0.000   7.000   0.000
 C6   C5 #9      C8 #12     C7        1  37  37   1     5      -2.004     0.007   0.000   6.000   0.000
 C7   O2 #2      C6 #10     H161      1   6   1   5     0     101.663     0.982   0.571   0.319   0.570
 C7   O2 #2      C6 #10     H162      1   6   1   5     0    -138.161     0.665   0.571   0.319   0.570
 C8   C5 #9      C4 #8      H14      37  37  37   5     0     179.266     0.001   0.000   7.000   0.000
 C8   C5 #9      C6 #10     H161     37  37   1   5     0    -105.541    -0.052   0.000  -0.420   0.391
 C8   C5 #9      C6 #10     H162     37  37   1   5     0     129.860     0.118   0.000  -0.420   0.391
 C8   C7 #11     O3 #3      H23      37   1   6  21     0      44.861     1.190   0.712   1.320  -0.507
 H23  O3 #3      C7 #11     H17      21   6   1   5     0     -80.189     0.169   0.596  -0.276   0.346
 H3   N1 #4      C4 #8      H14      36  58  37   5     0       0.770     0.001   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.4445


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -60.904    20.764    41.288   -20.524   -82.525     0.857

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       4.340   -0.054    0.023   -0.077   35.118  4.012  0.065 
 O3 #3      O1 #1       3.214    0.375    0.919   -0.544   57.348  4.012  0.065 
 N1 #4      O1 #1       3.577    0.011    0.309   -0.298   10.190  4.049  0.066 
 C1 #5      O2 #2       3.693   -0.050    0.140   -0.190    6.371  3.936  0.063 
 C1 #5      O3 #3       3.138    0.394    0.939   -0.545    9.084  3.936  0.063 
 C2 #6      O3 #3       4.380   -0.047    0.016   -0.062  -11.087  3.936  0.063 
 C3 #7      O1 #1       2.923    2.244    3.562   -1.318   -9.967  4.141  0.069 
 C4 #8      O1 #1       4.084   -0.067    0.119   -0.186  -14.050  4.251  0.072 
 C4 #8      O2 #2       3.650   -0.043    0.162   -0.205   -7.955  3.936  0.063 
 C4 #8      O3 #3       4.432   -0.044    0.013   -0.058  -10.631  3.936  0.063 
 C4 #8      C1 #5       2.815    3.695    5.465   -1.770   -3.137  4.193  0.068 
 C4 #8      C3 #7       3.706   -0.029    0.218   -0.247    2.008  4.075  0.067 
 C5 #9      O1 #1       3.603    0.121    0.541   -0.420    8.110  4.251  0.072 
 C5 #9      O3 #3       3.237    0.221    0.668   -0.447    7.394  3.936  0.063 
 C5 #9      C2 #6       2.746    4.682    6.752   -2.070   -2.780  4.193  0.068 
 C5 #9      C3 #7       4.245   -0.063    0.039   -0.102   -1.592  4.075  0.067 
 C6 #10     O1 #1       4.658   -0.049    0.015   -0.064  -24.763  4.141  0.069 
 C6 #10     O3 #3       3.190    0.122    0.525   -0.403  -22.137  3.771  0.068 
 C6 #10     N1 #4       3.758   -0.068    0.084   -0.152   -4.958  3.819  0.068 
 C6 #10     C1 #5       3.682   -0.022    0.236   -0.258   -4.833  4.075  0.067 
 C6 #10     C2 #6       4.204   -0.064    0.045   -0.108    7.190  4.075  0.067 
 C7 #11     O1 #1       2.994    1.706    2.838   -1.131  -47.721  4.141  0.069 
 C7 #11     N1 #4       4.162   -0.055    0.022   -0.078   -9.927  3.819  0.068 
 C7 #11     C2 #6       3.811   -0.051    0.155   -0.206    9.871  4.075  0.067 
 C7 #11     C4 #8       3.632   -0.004    0.278   -0.281   10.039  4.075  0.067 
 C8 #12     N1 #4       2.680    3.353    4.984   -1.631    2.343  3.975  0.064 
 C8 #12     C3 #7       3.774   -0.045    0.174   -0.219   -1.341  4.075  0.067 
 H23 #13    O1 #1       2.463    0.000    0.070   -0.070  -43.817  2.768  0.016 
 H23 #13    C1 #5       2.639    0.306    0.631   -0.325   -8.446  3.403  0.031 
 H23 #13    C5 #9       3.444   -0.031    0.027   -0.058   -5.455  3.403  0.031 
 H23 #13    C8 #12      2.347    1.300    1.989   -0.689   -5.965  3.403  0.031 
 H3 #14     C1 #5       3.303   -0.030    0.046   -0.076   -5.804  3.403  0.031 
 H3 #14     C3 #7       2.543    0.318    0.659   -0.341    6.298  3.276  0.033 
 H3 #14     C5 #9       3.247   -0.028    0.057   -0.085   -4.954  3.403  0.031 
 H3 #14     C8 #12      3.695   -0.026    0.011   -0.037   -5.815  3.403  0.031 
 H131 #15   O1 #1       3.989   -0.024    0.017   -0.041    0.000  3.879  0.025 
 H131 #15   N1 #4       2.520    0.614    1.077   -0.463    0.000  3.409  0.033 
 H131 #15   C1 #5       3.451   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H131 #15   C4 #8       3.860   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H131 #15   H3 #14      2.175    0.193    0.406   -0.213    0.000  2.792  0.021 
 H132 #16   O1 #1       2.959    0.306    0.592   -0.286    0.000  3.879  0.025 
 H132 #16   N1 #4       3.139   -0.020    0.092   -0.112    0.000  3.409  0.033 
 H132 #16   C1 #5       2.877    0.329    0.623   -0.294    0.000  3.793  0.025 
 H133 #17   O1 #1       2.940    0.335    0.633   -0.298    0.000  3.879  0.025 
 H133 #17   N1 #4       3.174   -0.024    0.081   -0.105    0.000  3.409  0.033 
 H133 #17   C1 #5       2.856    0.363    0.671   -0.308    0.000  3.793  0.025 
 H14 #18    C1 #5       3.894   -0.024    0.018   -0.041   -2.160  3.793  0.025 
 H14 #18    C2 #6       3.318    0.011    0.128   -0.117    2.412  3.793  0.025 
 H14 #18    C6 #10      2.954    0.103    0.306   -0.203    5.267  3.599  0.028 
 H14 #18    C8 #12      3.377   -0.001    0.104   -0.105   -1.564  3.793  0.025 
 H14 #18    H3 #14      2.325    0.057    0.196   -0.139    7.190  2.792  0.021 
 H161 #19   O3 #3       3.335   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H161 #19   C4 #8       3.022    0.156    0.371   -0.215    0.000  3.793  0.025 
 H161 #19   C7 #11      2.947    0.109    0.314   -0.206    0.000  3.599  0.028 
 H161 #19   C8 #12      2.990    0.187    0.416   -0.230    0.000  3.793  0.025 
 H162 #20   C4 #8       2.941    0.241    0.496   -0.256    0.000  3.793  0.025 
 H162 #20   C7 #11      3.193    0.001    0.124   -0.122    0.000  3.599  0.028 
 H162 #20   C8 #12      3.157    0.067    0.229   -0.162    0.000  3.793  0.025 
 H162 #20   H14 #18     3.019   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H17 #21    O1 #1       3.048    0.198    0.435   -0.237    0.000  3.879  0.025 
 H17 #21    C1 #5       2.964    0.214    0.457   -0.243    0.000  3.793  0.025 
 H17 #21    C5 #9       3.145    0.073    0.239   -0.166    0.000  3.793  0.025 
 H17 #21    C6 #10      3.188    0.003    0.126   -0.124    0.000  3.599  0.028 
 H17 #21    H23 #13     2.381    0.030    0.149   -0.119    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BIPDEJ02

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          14
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    O1 #3         7    N2 #4        10
 C2 #5         3    O2 #6         7    C3 #7         2    F1 #8        11
 C4 #9         2    C5 #10        1    C6 #11        1    C7 #12        1
 C8 #13        1    O3 #14        6    H2 #15       28    H4 #16        5
 H5 #17        5    H61 #18       5    H62 #19       5    H71 #20       5
 H72 #21       5    H81 #22       5    H82 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CONN   O1 #3       O=CN   N2 #4       NC=O
 C2 #5       C=ON   O2 #6       O=CN   C3 #7       C=C    F1 #8       F   
 C4 #9       C=C    C5 #10      CR     C6 #11      CR     C7 #12      CR  
 C8 #13      CR     O3 #14      OR     H2 #15      HNCO   H4 #16      HC  
 H5 #17      HC     H61 #18     HC     H62 #19     HC     H71 #20     HC  
 H72 #21     HC     H81 #22     HC     H82 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.469    C1 #2      0.690    O1 #3     -0.570    N2 #4     -0.490
 C2 #5      0.616    O2 #6     -0.570    C3 #7      0.164    F1 #8     -0.149
 C4 #9     -0.041    C5 #10     0.580    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.280    O3 #14    -0.560    H2 #15     0.370    H4 #16     0.150
 H5 #17     0.000    H61 #18    0.000    H62 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H81 #22    0.000    H82 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    O2 #6      0.000    C3 #7      0.000    F1 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    O3 #14     0.000    H2 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H61 #18    0.000    H62 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H81 #22    0.000    H82 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -70.08179
 
 Bond Stretching          1.16955
 Angle Bending            8.32933
 Out-of-Plane Bending    -0.00771
 Stretch-Bend             0.06335
 Bond Torsion
     Rotatable Bonds      0.00185
     Ring Bonds           2.48289
     Total Torsion        2.48474
 Nonbonded
     vdW Repulsion       38.07441
     vdW Attraction     -21.35836
     Net vdW             16.71604
 Electrostatic          -98.83709
 
     RMS gradient =  1.74E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.393    1.369    0.024     0.229     5.829
 N1 #1      C4 #9         10    2     0      1.385    1.362    0.023     0.226     6.329
 N1 #1      C5 #10        10    1     0      1.463    1.436    0.027     0.228     4.664
 C1 #2      O1 #3          3    7     0      1.229    1.222    0.007     0.042    12.950
 C1 #2      N2 #4          3   10     0      1.373    1.369    0.004     0.006     5.829
 N2 #4      C2 #5         10    3     0      1.370    1.369    0.001     0.001     5.829
 N2 #4      H2 #15        10   28     0      1.008    1.015   -0.007     0.022     6.663
 C2 #5      O2 #6          3    7     0      1.225    1.222    0.003     0.011    12.950
 C2 #5      C3 #7          3    2     1      1.474    1.468    0.006     0.012     4.565
 C3 #7      F1 #8          2   11     0      1.345    1.350   -0.005     0.010     6.283
 C3 #7      C4 #9          2    2     0      1.332    1.333   -0.001     0.000     9.505
 C4 #9      H4 #16         2    5     0      1.085    1.083    0.002     0.001     5.170
 C5 #10     C6 #11         1    1     0      1.527    1.508    0.019     0.110     4.258
 C5 #10     O3 #14         1    6     0      1.440    1.418    0.022     0.175     5.047
 C5 #10     H5 #17         1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #11     C7 #12         1    1     0      1.508    1.508    0.000     0.000     4.258
 C6 #11     H61 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #11     H62 #19        1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #12     C8 #13         1    1     0      1.510    1.508    0.002     0.002     4.258
 C7 #12     H71 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #12     H72 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #13     O3 #14         1    6     0      1.433    1.418    0.015     0.081     5.047
 C8 #13     H81 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #13     H82 #23        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.1696


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     121.384    120.703      0.681      0.010      1.000
 C1   N1 #1      C5     3   10    1    0     116.716    119.600     -2.884      0.153      0.821
 C4   N1 #1      C5     2   10    1    0     121.872    118.916      2.956      0.188      1.004
 N1   C1 #2      O1    10    3    7    0     124.010    127.152     -3.142      0.201      0.907
 N1   C1 #2      N2    10    3   10    0     115.814    114.923      0.891      0.028      1.612
 O1   C1 #2      N2     7    3   10    0     120.173    127.152     -6.979      1.016      0.907
 C1   N2 #4      C2     3   10    3    0     126.374    120.274      6.100      0.554      0.709
 C1   N2 #4      H2     3   10   28    0     116.664    120.277     -3.613      0.169      0.575
 C2   N2 #4      H2     3   10   28    0     116.926    120.277     -3.351      0.145      0.575
 N2   C2 #5      O2    10    3    7    0     122.341    127.152     -4.811      0.476      0.907
 N2   C2 #5      C3    10    3    2    1     114.792    111.721      3.071      0.211      1.042
 O2   C2 #5      C3     7    3    2    1     122.866    122.623      0.243      0.001      0.936
 C2   C3 #7      F1     3    2   11    1     117.708    112.876      4.832      0.569      1.150
 C2   C3 #7      C4     3    2    2    1     119.821    111.297      8.524      0.816      0.545
 F1   C3 #7      C4    11    2    2    0     122.470    119.100      3.370      0.265      1.089
 N1   C4 #9      C3    10    2    2    0     121.786    120.828      0.958      0.020      1.003
 N1   C4 #9      H4    10    2    5    0     118.195    114.859      3.336      0.159      0.667
 C3   C4 #9      H4     2    2    5    0     120.019    121.004     -0.985      0.011      0.535
 N1   C5 #10     C6    10    1    1    0     112.888    109.960      2.928      0.193      1.050
 N1   C5 #10     O3    10    1    6    0     110.618    108.568      2.050      0.130      1.432
 N1   C5 #10     H5    10    1    5    0     108.196    107.646      0.550      0.005      0.740
 C6   C5 #10     O3     1    1    6    0     106.862    108.133     -1.271      0.035      0.992
 C6   C5 #10     H5     1    1    5    0     110.299    110.549     -0.250      0.001      0.636
 O3   C5 #10     H5     6    1    5    0     107.874    108.577     -0.703      0.009      0.781
 C5   C6 #11     C7     1    1    1    0     102.890    109.608     -6.718      0.881      0.851
 C5   C6 #11     H61    1    1    5    0     114.546    110.549      3.997      0.217      0.636
 C5   C6 #11     H62    1    1    5    0     109.310    110.549     -1.239      0.022      0.636
 C7   C6 #11     H61    1    1    5    0     113.138    110.549      2.589      0.092      0.636
 C7   C6 #11     H62    1    1    5    0     108.987    110.549     -1.562      0.034      0.636
 H61  C6 #11     H62    5    1    5    0     107.806    108.836     -1.030      0.012      0.516
 C6   C7 #12     C8     1    1    1    0     101.668    109.608     -7.940      1.241      0.851
 C6   C7 #12     H71    1    1    5    0     109.836    110.549     -0.713      0.007      0.636
 C6   C7 #12     H72    1    1    5    0     113.631    110.549      3.082      0.130      0.636
 C8   C7 #12     H71    1    1    5    0     110.173    110.549     -0.376      0.002      0.636
 C8   C7 #12     H72    1    1    5    0     113.008    110.549      2.459      0.083      0.636
 H71  C7 #12     H72    5    1    5    0     108.390    108.836     -0.446      0.002      0.516
 C7   C8 #13     O3     1    1    6    0     106.251    108.133     -1.882      0.078      0.992
 C7   C8 #13     H81    1    1    5    0     112.703    110.549      2.154      0.064      0.636
 C7   C8 #13     H82    1    1    5    0     111.359    110.549      0.810      0.009      0.636
 O3   C8 #13     H81    6    1    5    0     109.701    108.577      1.124      0.021      0.781
 O3   C8 #13     H82    6    1    5    0     107.988    108.577     -0.589      0.006      0.781
 H81  C8 #13     H82    5    1    5    0     108.712    108.836     -0.124      0.000      0.516
 C5   O3 #14     C8     1    6    1    0     108.498    106.926      1.572      0.064      1.197

     TOTAL ANGLE STRAIN ENERGY =     8.3293


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     121.384      0.681      0.024      0.012      0.300
 C4   N1 #1      C1     2   10    3    0     121.384      0.681      0.023      0.012      0.300
 C1   N1 #1      C5     3   10    1    0     116.716     -2.884      0.024     -0.059      0.340
 C5   N1 #1      C1     1   10    3    0     116.716     -2.884      0.027      0.004     -0.021
 C4   N1 #1      C5     2   10    1    0     121.872      2.956      0.023      0.051      0.300
 C5   N1 #1      C4     1   10    2    0     121.872      2.956      0.027      0.060      0.300
 N1   C1 #2      O1    10    3    7    0     124.010     -3.142      0.024     -0.067      0.353
 O1   C1 #2      N1     7    3   10    0     124.010     -3.142      0.007     -0.041      0.771
 N1   C1 #2      N2    10    3   10    0     115.814      0.891      0.024      0.056      1.050
 N2   C1 #2      N1    10    3   10    0     115.814      0.891      0.004      0.009      1.050
 O1   C1 #2      N2     7    3   10    0     120.173     -6.979      0.007     -0.092      0.771
 N2   C1 #2      O1    10    3    7    0     120.173     -6.979      0.004     -0.024      0.353
 C1   N2 #4      C2     3   10    3    0     126.374      6.100      0.004     -0.013     -0.219
 C2   N2 #4      C1     3   10    3    0     126.374      6.100      0.001     -0.005     -0.219
 C1   N2 #4      H2     3   10   28    0     116.664     -3.613      0.004     -0.005      0.137
 H2   N2 #4      C1    28   10    3    0     116.664     -3.613     -0.007      0.004      0.066
 C2   N2 #4      H2     3   10   28    0     116.926     -3.351      0.001     -0.002      0.137
 H2   N2 #4      C2    28   10    3    0     116.926     -3.351     -0.007      0.004      0.066
 N2   C2 #5      O2    10    3    7    0     122.341     -4.811      0.001     -0.006      0.353
 O2   C2 #5      N2     7    3   10    0     122.341     -4.811      0.003     -0.032      0.771
 N2   C2 #5      C3    10    3    2    1     114.792      3.071      0.001      0.006      0.600
 C3   C2 #5      N2     2    3   10    1     114.792      3.071      0.006      0.014      0.298
 O2   C2 #5      C3     7    3    2    1     122.866      0.243      0.003      0.002      0.794
 C3   C2 #5      O2     2    3    7    1     122.866      0.243      0.006      0.001      0.214
 C2   C3 #7      F1     3    2   11    1     117.708      4.832      0.006      0.022      0.300
 F1   C3 #7      C2    11    2    3    1     117.708      4.832     -0.005     -0.017      0.300
 C2   C3 #7      C4     3    2    2    2     119.821      8.524      0.006      0.014      0.112
 C4   C3 #7      C2     2    2    3    2     119.821      8.524     -0.001     -0.002      0.155
 F1   C3 #7      C4    11    2    2    0     122.470      3.370     -0.005     -0.012      0.300
 C4   C3 #7      F1     2    2   11    0     122.470      3.370     -0.001     -0.002      0.300
 N1   C4 #9      C3    10    2    2    0     121.786      0.958      0.023      0.016      0.300
 C3   C4 #9      N1     2    2   10    0     121.786      0.958     -0.001     -0.001      0.300
 N1   C4 #9      H4    10    2    5    0     118.195      3.336      0.023      0.057      0.300
 H4   C4 #9      N1     5    2   10    0     118.195      3.336      0.002      0.001      0.100
 C3   C4 #9      H4     2    2    5    0     120.019     -0.985     -0.001      0.000      0.207
 H4   C4 #9      C3     5    2    2    0     120.019     -0.985      0.002     -0.001      0.157
 N1   C5 #10     C6    10    1    1    0     112.888      2.928      0.027      0.067      0.338
 C6   C5 #10     N1     1    1   10    0     112.888      2.928      0.019      0.027      0.187
 N1   C5 #10     O3    10    1    6    0     110.618      2.050      0.027      0.041      0.300
 O3   C5 #10     N1     6    1   10    0     110.618      2.050      0.022      0.035      0.300
 N1   C5 #10     H5    10    1    5    0     108.196      0.550      0.027      0.010      0.261
 H5   C5 #10     N1     5    1   10    0     108.196      0.550      0.003      0.000      0.043
 C6   C5 #10     O3     1    1    6    0     106.862     -1.271      0.019     -0.011      0.173
 O3   C5 #10     C6     6    1    1    0     106.862     -1.271      0.022     -0.030      0.417
 C6   C5 #10     H5     1    1    5    0     110.299     -0.250      0.019     -0.003      0.227
 H5   C5 #10     C6     5    1    1    0     110.299     -0.250      0.003      0.000      0.070
 O3   C5 #10     H5     6    1    5    0     107.874     -0.703      0.022     -0.017      0.436
 H5   C5 #10     O3     5    1    6    0     107.874     -0.703      0.003      0.000      0.013
 C5   C6 #11     C7     1    1    1    0     102.890     -6.718      0.019     -0.067      0.206
 C7   C6 #11     C5     1    1    1    0     102.890     -6.718      0.000     -0.001      0.206
 C5   C6 #11     H61    1    1    5    0     114.546      3.997      0.019      0.044      0.227
 H61  C6 #11     C5     5    1    1    0     114.546      3.997      0.001      0.001      0.070
 C5   C6 #11     H62    1    1    5    0     109.310     -1.239      0.019     -0.014      0.227
 H62  C6 #11     C5     5    1    1    0     109.310     -1.239      0.004     -0.001      0.070
 C7   C6 #11     H61    1    1    5    0     113.138      2.589      0.000      0.001      0.227
 H61  C6 #11     C7     5    1    1    0     113.138      2.589      0.001      0.000      0.070
 C7   C6 #11     H62    1    1    5    0     108.987     -1.562      0.000      0.000      0.227
 H62  C6 #11     C7     5    1    1    0     108.987     -1.562      0.004     -0.001      0.070
 H61  C6 #11     H62    5    1    5    0     107.806     -1.030      0.001      0.000      0.115
 H62  C6 #11     H61    5    1    5    0     107.806     -1.030      0.004     -0.001      0.115
 C6   C7 #12     C8     1    1    1    0     101.668     -7.940      0.000     -0.002      0.206
 C8   C7 #12     C6     1    1    1    0     101.668     -7.940      0.002     -0.010      0.206
 C6   C7 #12     H71    1    1    5    0     109.836     -0.713      0.000      0.000      0.227
 H71  C7 #12     C6     5    1    1    0     109.836     -0.713      0.003      0.000      0.070
 C6   C7 #12     H72    1    1    5    0     113.631      3.082      0.000      0.001      0.227
 H72  C7 #12     C6     5    1    1    0     113.631      3.082      0.000      0.000      0.070
 C8   C7 #12     H71    1    1    5    0     110.173     -0.376      0.002     -0.001      0.227
 H71  C7 #12     C8     5    1    1    0     110.173     -0.376      0.003      0.000      0.070
 C8   C7 #12     H72    1    1    5    0     113.008      2.459      0.002      0.003      0.227
 H72  C7 #12     C8     5    1    1    0     113.008      2.459      0.000      0.000      0.070
 H71  C7 #12     H72    5    1    5    0     108.390     -0.446      0.003      0.000      0.115
 H72  C7 #12     H71    5    1    5    0     108.390     -0.446      0.000      0.000      0.115
 C7   C8 #13     O3     1    1    6    0     106.251     -1.882      0.002     -0.002      0.173
 O3   C8 #13     C7     6    1    1    0     106.251     -1.882      0.015     -0.030      0.417
 C7   C8 #13     H81    1    1    5    0     112.703      2.154      0.002      0.003      0.227
 H81  C8 #13     C7     5    1    1    0     112.703      2.154      0.000      0.000      0.070
 C7   C8 #13     H82    1    1    5    0     111.359      0.810      0.002      0.001      0.227
 H82  C8 #13     C7     5    1    1    0     111.359      0.810      0.002      0.000      0.070
 O3   C8 #13     H81    6    1    5    0     109.701      1.124      0.015      0.019      0.436
 H81  C8 #13     O3     5    1    6    0     109.701      1.124      0.000      0.000      0.013
 O3   C8 #13     H82    6    1    5    0     107.988     -0.589      0.015     -0.010      0.436
 H82  C8 #13     O3     5    1    6    0     107.988     -0.589      0.002      0.000      0.013
 H81  C8 #13     H82    5    1    5    0     108.712     -0.124      0.000      0.000      0.115
 H82  C8 #13     H81    5    1    5    0     108.712     -0.124      0.002      0.000      0.115
 C5   O3 #14     C8     1    6    1    0     108.498      1.572      0.022      0.027      0.309
 C8   O3 #14     C5     1    6    1    0     108.498      1.572      0.015      0.018      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0633


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C5 #10         3 10  2  1        -1.703      -0.001     -0.020
 C1   N1   C5   C4 #9          3 10  1  2         1.627      -0.001     -0.020
 C4   N1   C5   C1 #2          2 10  1  3        -1.712      -0.001     -0.020
 N1   C1   O1   N2 #4         10  3  7 10        -0.544       0.001      0.113
 N1   C1   N2   O1 #3         10  3 10  7         0.501       0.001      0.113
 O1   C1   N2   N1 #1          7  3 10 10        -0.521       0.001      0.113
 C1   N2   C2   H2 #15         3 10  3 28         2.041      -0.003     -0.030
 C1   N2   H2   C2 #5          3 10 28  3        -1.839      -0.002     -0.030
 C2   N2   H2   C1 #2          3 10 28  3         1.843      -0.002     -0.030
 N2   C2   O2   C3 #7         10  3  7  2        -0.365       0.000      0.116
 N2   C2   C3   O2 #6         10  3  2  7         0.339       0.000      0.116
 O2   C2   C3   N2 #4          7  3  2 10        -0.367       0.000      0.116
 C2   C3   F1   C4 #9          3  2 11  2        -0.293       0.000      0.020
 C2   C3   C4   F1 #8          3  2  2 11         0.299       0.000      0.020
 F1   C3   C4   C2 #5         11  2  2  3        -0.307       0.000      0.020
 N1   C4   C3   H4 #16        10  2  2  5         0.254       0.000      0.020
 N1   C4   H4   C3 #7         10  2  5  2        -0.245       0.000      0.020
 C3   C4   H4   N1 #1          2  2  5 10         0.249       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0077


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #4      C2       10   3  10   3     0      -2.089     0.008   0.000   6.000   0.000
 N1   C1 #2      N2 #4      H2       10   3  10  28     0    -179.805     0.000   0.000   3.495   1.291
 N1   C4 #9      C3 #7      C2       10   2   2   3     0       0.222     0.000   0.000  12.000   0.000
 N1   C4 #9      C3 #7      F1       10   2   2  11     0     179.868     0.000   0.000  12.000   0.000
 N1   C5 #10     C6 #11     C7       10   1   1   1     0     -98.450     0.214   0.000   0.000   0.300
 N1   C5 #10     C6 #11     H61      10   1   1   5     0      24.757     0.271   0.000   0.000   0.427
 N1   C5 #10     C6 #11     H62      10   1   1   5     0     145.837     0.260   0.000   0.000   0.427
 N1   C5 #10     O3 #14     C8       10   1   6   1     0     121.976     0.199   0.000   0.000   0.200
 C1   N1 #1      C4 #9      C3        3  10   2   2     0      -0.810     0.001   0.000   6.000   0.000
 C1   N1 #1      C4 #9      H4        3  10   2   5     0     179.479     0.000   0.000   6.000   0.000
 C1   N1 #1      C5 #10     C6        3  10   1   1     0     -78.486     0.256  -1.027   0.694   0.948
 C1   N1 #1      C5 #10     O3        3  10   1   6     0     161.829     0.210   0.000   0.000   1.000
 C1   N1 #1      C5 #10     H5        3  10   1   5     0      43.869    -1.148  -2.099   1.363   0.021
 C1   N2 #4      C2 #5      O2        3  10   3   7     0    -178.061    -0.001   0.776  -0.585  -0.145
 C1   N2 #4      C2 #5      C3        3  10   3   2     2       1.538     0.004   0.000   6.000   0.000
 O1   C1 #2      N1 #1      C4        7   3  10   2     0    -177.767     0.009   0.000   6.000   0.000
 O1   C1 #2      N1 #1      C5        7   3  10   1     0       0.326    -0.466  -0.319   6.294  -0.147
 O1   C1 #2      N2 #4      C2        7   3  10   3     0     177.332    -0.002   0.776  -0.585  -0.145
 O1   C1 #2      N2 #4      H2        7   3  10  28     0      -0.384     0.981   1.435   4.975  -0.454
 N2   C1 #2      N1 #1      C4       10   3  10   2     0       1.629     0.005   0.000   6.000   0.000
 N2   C1 #2      N1 #1      C5       10   3  10   1     0     179.722     0.000   0.000   6.000   0.000
 N2   C2 #5      C3 #7      F1       10   3   2  11     1     179.816     0.000   0.000   2.500   0.000
 N2   C2 #5      C3 #7      C4       10   3   2   2     1      -0.521     0.475   0.095   1.583   0.380
 C2   C3 #7      C4 #9      H4        3   2   2   5     0     179.929     0.000   0.000  12.000   0.000
 O2   C2 #5      N2 #4      H2        7   3  10  28     0      -0.349     0.981   1.435   4.975  -0.454
 O2   C2 #5      C3 #7      F1        7   3   2  11     1      -0.588     0.000   0.000   2.500   0.000
 O2   C2 #5      C3 #7      C4        7   3   2   2     1     179.075     0.001   0.362   1.978   0.000
 C3   C2 #5      N2 #4      H2        2   3  10  28     2     179.249     0.001  -0.287   7.142   0.120
 C3   C4 #9      N1 #1      C5        2   2  10   1     0    -178.805     0.003   0.000   6.000   0.000
 F1   C3 #7      C4 #9      H4       11   2   2   5     0      -0.425     0.001   0.000  12.000   0.000
 C4   N1 #1      C5 #10     C6        2  10   1   1     0      99.598     0.222   0.000   0.000   0.300
 C4   N1 #1      C5 #10     O3        2  10   1   6     0     -20.088     0.224   0.000   0.000   0.300
 C4   N1 #1      C5 #10     H5        2  10   1   5     0    -138.048     0.238   0.000   0.000   0.300
 C5   N1 #1      C4 #9      H4        1  10   2   5     0       1.484     0.004   0.000   6.000   0.000
 C5   C6 #11     C7 #12     C8        1   1   1   1     5     -34.992     0.369   0.144  -0.547   1.126
 C5   C6 #11     C7 #12     H71       1   1   1   5     0      81.677    -0.175   0.639  -0.630   0.264
 C5   C6 #11     C7 #12     H72       1   1   1   5     0    -156.727     0.014   0.639  -0.630   0.264
 C5   O3 #14     C8 #13     C7        1   6   1   1     5     -21.650    -0.391   0.000   0.243  -0.596
 C5   O3 #14     C8 #13     H81       1   6   1   5     0    -143.749     0.543   0.571   0.319   0.570
 C5   O3 #14     C8 #13     H82       1   6   1   5     0      97.922     0.959   0.571   0.319   0.570
 C6   C5 #10     O3 #14     C8        1   1   6   1     5      -1.271    -0.595   0.000   0.243  -0.596
 C6   C7 #12     C8 #13     O3        1   1   1   6     5      35.611     0.019   0.000   0.000   0.054
 C6   C7 #12     C8 #13     H81       1   1   1   5     0     155.783     0.015   0.639  -0.630   0.264
 C6   C7 #12     C8 #13     H82       1   1   1   5     0     -81.737    -0.175   0.639  -0.630   0.264
 C7   C6 #11     C5 #10     O3        1   1   1   6     5      23.377     0.036   0.000   0.000   0.054
 C7   C6 #11     C5 #10     H5        1   1   1   5     0     140.381     0.013   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H61       1   1   1   5     0    -159.133     0.012   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H62       1   1   1   5     0      80.952    -0.173   0.639  -0.630   0.264
 C8   O3 #14     C5 #10     H5        1   6   1   5     0    -119.867     0.953   0.571   0.319   0.570
 O3   C5 #10     C6 #11     H61       6   1   1   5     0     146.584     0.435  -0.654   1.072   0.279
 O3   C5 #10     C6 #11     H62       6   1   1   5     0     -92.335     0.913  -0.654   1.072   0.279
 O3   C8 #13     C7 #12     H71       6   1   1   5     0     -80.812     0.740  -0.654   1.072   0.279
 O3   C8 #13     C7 #12     H72       6   1   1   5     0     157.777     0.213  -0.654   1.072   0.279
 H5   C5 #10     C6 #11     H61       5   1   1   5     0     -96.412    -1.034   0.284  -1.386   0.314
 H5   C5 #10     C6 #11     H62       5   1   1   5     0      24.669     0.230   0.284  -1.386   0.314
 H61  C6 #11     C7 #12     H71       5   1   1   5     0     -42.465    -0.323   0.284  -1.386   0.314
 H61  C6 #11     C7 #12     H72       5   1   1   5     0      79.131    -1.096   0.284  -1.386   0.314
 H62  C6 #11     C7 #12     H71       5   1   1   5     0    -162.379    -0.058   0.284  -1.386   0.314
 H62  C6 #11     C7 #12     H72       5   1   1   5     0     -40.783    -0.269   0.284  -1.386   0.314
 H71  C7 #12     C8 #13     H81       5   1   1   5     0      39.360    -0.223   0.284  -1.386   0.314
 H71  C7 #12     C8 #13     H82       5   1   1   5     0     161.840    -0.062   0.284  -1.386   0.314
 H72  C7 #12     C8 #13     H81       5   1   1   5     0     -82.051    -1.104   0.284  -1.386   0.314
 H72  C7 #12     C8 #13     H82       5   1   1   5     0      40.429    -0.257   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.4847


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -82.119    16.716    38.074   -21.358   -98.837     0.002

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #1       2.797    2.104    3.376   -1.272  -25.266  3.938  0.070 
 C2 #5      O1 #3       3.542   -0.052    0.147   -0.199  -24.329  3.776  0.066 
 O2 #6      N1 #1       4.022   -0.058    0.025   -0.083   21.806  3.717  0.070 
 O2 #6      C1 #2       3.556   -0.054    0.140   -0.194  -27.161  3.776  0.066 
 C3 #7      C1 #2       2.813    2.894    4.405   -1.511    9.839  4.095  0.067 
 C3 #7      O1 #3       4.041   -0.058    0.041   -0.099   -7.584  3.916  0.061 
 F1 #8      N1 #1       3.619   -0.055    0.046   -0.101    4.761  3.568  0.055 
 F1 #8      N2 #4       3.617   -0.055    0.046   -0.101    4.975  3.568  0.055 
 F1 #8      O2 #6       2.769    0.140    0.564   -0.424    7.528  3.287  0.070 
 C4 #9      O1 #3       3.562   -0.027    0.199   -0.226    1.611  3.916  0.061 
 C4 #9      N2 #4       2.713    3.827    5.638   -1.812    1.811  4.055  0.068 
 C4 #9      O2 #6       3.553   -0.024    0.205   -0.230    1.615  3.916  0.061 
 C5 #10     O1 #3       2.753    1.346    2.324   -0.978  -29.380  3.747  0.067 
 C5 #10     N2 #4       3.671   -0.056    0.157   -0.212  -19.024  3.914  0.070 
 C5 #10     C2 #5       4.258   -0.058    0.027   -0.084   27.524  3.961  0.068 
 C5 #10     C3 #7       3.716   -0.032    0.211   -0.243    6.287  4.075  0.067 
 C6 #11     C1 #2       3.167    0.408    0.987   -0.579    0.000  3.961  0.068 
 C6 #11     O1 #3       3.219    0.072    0.430   -0.357    0.000  3.747  0.067 
 C6 #11     N2 #4       4.384   -0.050    0.016   -0.066    0.000  3.914  0.070 
 C6 #11     C3 #7       4.563   -0.048    0.015   -0.063    0.000  4.075  0.067 
 C6 #11     C4 #9       3.419    0.149    0.566   -0.417    0.000  4.075  0.067 
 C7 #12     N1 #1       3.237    0.219    0.699   -0.480    0.000  3.914  0.070 
 C7 #12     C1 #2       4.259   -0.058    0.026   -0.084    0.000  3.961  0.068 
 C7 #12     C4 #9       3.627   -0.001    0.283   -0.284    0.000  4.075  0.067 
 C8 #13     N1 #1       3.391    0.054    0.409   -0.355   -9.506  3.914  0.070 
 C8 #13     C4 #9       3.637   -0.006    0.273   -0.279   -1.034  4.075  0.067 
 O3 #14     C1 #2       3.646   -0.063    0.113   -0.176  -26.037  3.799  0.067 
 O3 #14     C3 #7       4.064   -0.060    0.042   -0.102   -7.409  3.936  0.063 
 O3 #14     C4 #9       2.742    2.332    3.624   -1.293    2.048  3.936  0.063 
 H2 #15     O1 #3       2.448   -0.019    0.018   -0.038  -21.024  2.443  0.019 
 H2 #15     O2 #6       2.486   -0.019    0.015   -0.034  -20.710  2.443  0.019 
 H2 #15     C3 #7       3.314   -0.031    0.044   -0.074    4.490  3.403  0.031 
 H4 #16     C1 #2       3.388   -0.020    0.066   -0.087    7.498  3.633  0.027 
 H4 #16     N2 #4       3.797   -0.026    0.013   -0.039   -6.345  3.563  0.030 
 H4 #16     C2 #5       3.424   -0.023    0.058   -0.081    6.621  3.633  0.027 
 H4 #16     F1 #8       2.605    0.019    0.212   -0.192   -2.104  2.981  0.040 
 H4 #16     C5 #10      2.685    0.468    0.842   -0.374    7.924  3.599  0.028 
 H4 #16     C6 #11      3.545   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H4 #16     C7 #12      3.328   -0.019    0.075   -0.094    0.000  3.599  0.028 
 H4 #16     C8 #13      3.065    0.041    0.201   -0.160    4.478  3.599  0.028 
 H4 #16     O3 #14      2.362    1.059    1.702   -0.642  -11.563  3.325  0.035 
 H5 #17     C1 #2       2.584    0.815    1.312   -0.496    0.000  3.633  0.027 
 H5 #17     O1 #3       2.516    0.415    0.818   -0.403    0.000  3.280  0.036 
 H5 #17     C4 #9       3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H5 #17     C7 #12      3.254   -0.009    0.099   -0.108    0.000  3.599  0.028 
 H5 #17     C8 #13      3.054    0.046    0.209   -0.163    0.000  3.599  0.028 
 H61 #18    N1 #1       2.622    0.589    1.021   -0.432    0.000  3.563  0.030 
 H61 #18    C1 #2       2.911    0.159    0.390   -0.231    0.000  3.633  0.027 
 H61 #18    O1 #3       2.896    0.007    0.170   -0.163    0.000  3.280  0.036 
 H61 #18    C4 #9       3.559   -0.020    0.055   -0.075    0.000  3.793  0.025 
 H61 #18    C8 #13      3.319   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H61 #18    O3 #14      3.307   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H61 #18    H5 #17      2.803   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H62 #19    N1 #1       3.353   -0.024    0.064   -0.088    0.000  3.563  0.030 
 H62 #19    C1 #2       3.848   -0.025    0.013   -0.038    0.000  3.633  0.027 
 H62 #19    O1 #3       3.578   -0.029    0.012   -0.041    0.000  3.280  0.036 
 H62 #19    C8 #13      2.738    0.362    0.692   -0.330    0.000  3.599  0.028 
 H62 #19    O3 #14      2.901    0.019    0.190   -0.172    0.000  3.325  0.035 
 H62 #19    H5 #17      2.313    0.198    0.416   -0.218    0.000  2.970  0.022 
 H71 #20    N1 #1       3.159    0.002    0.133   -0.130    0.000  3.563  0.030 
 H71 #20    C4 #9       3.194    0.050    0.200   -0.150    0.000  3.793  0.025 
 H71 #20    C5 #10      2.787    0.280    0.574   -0.294    0.000  3.599  0.028 
 H71 #20    O3 #14      2.782    0.084    0.309   -0.225    0.000  3.325  0.035 
 H71 #20    H4 #16      2.866   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H71 #20    H61 #18     2.425    0.088    0.249   -0.161    0.000  2.970  0.022 
 H71 #20    H62 #19     3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H72 #21    C5 #10      3.345   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H72 #21    O3 #14      3.307   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H72 #21    H61 #18     2.698   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H72 #21    H62 #19     2.411    0.099    0.266   -0.167    0.000  2.970  0.022 
 H81 #22    C4 #9       3.872   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H81 #22    C5 #10      3.209   -0.002    0.117   -0.119    0.000  3.599  0.028 
 H81 #22    C6 #11      3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H81 #22    H4 #16      3.041   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H81 #22    H71 #20     2.410    0.099    0.266   -0.167    0.000  2.970  0.022 
 H81 #22    H72 #21     2.705   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H82 #23    C5 #10      2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H82 #23    C6 #11      2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H82 #23    H62 #19     2.731   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H82 #23    H71 #20     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H82 #23    H72 #21     2.439    0.078    0.233   -0.155    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BIPJUF10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         3    O1 #8         6
 O2 #9         7    N1 #10       45    O3 #11       32    O4 #12       32
 N2 #13       45    O5 #14       32    O6 #15       32    H1 #16       24
 H31 #17       5    H51 #18       5    H61 #19       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       COO    O1 #8       OC=O
 O2 #9       O=CO   N1 #10      NO2    O3 #11      O2N    O4 #12      O2N 
 N2 #13      NO2    O5 #14      O2N    O6 #15      O2N    H1 #16      HOCO
 H31 #17     HC     H51 #18     HC     H61 #19     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.086    C2 #2      0.133    C3 #3     -0.150    C4 #4      0.133
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.634    O1 #8     -0.650
 O2 #9     -0.570    N1 #10     0.907    O3 #11    -0.520    O4 #12    -0.520
 N2 #13     0.907    O5 #14    -0.520    O6 #15    -0.520    H1 #16     0.500
 H31 #17    0.150    H51 #18    0.150    H61 #19    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    O1 #8      0.000
 O2 #9      0.000    N1 #10     0.000    O3 #11     0.000    O4 #12     0.000
 N2 #13     0.000    O5 #14     0.000    O6 #15     0.000    H1 #16     0.000
 H31 #17    0.000    H51 #18    0.000    H61 #19    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.27498
 
 Bond Stretching          2.67257
 Angle Bending            9.34419
 Out-of-Plane Bending     0.30285
 Stretch-Bend             1.30560
 Bond Torsion
     Rotatable Bonds      9.63346
     Ring Bonds           0.25425
     Total Torsion        9.88771
 Nonbonded
     vdW Repulsion       52.60232
     vdW Attraction     -24.82255
     Net vdW             27.77977
 Electrostatic          -18.01772
 
     RMS gradient =  2.37E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.399    1.374    0.025     0.234     5.573
 C1 #1      C6 #6         37   37     0      1.403    1.374    0.029     0.321     5.573
 C1 #1      C7 #7         37    3     1      1.474    1.457    0.017     0.093     4.488
 C2 #2      C3 #3         37   37     0      1.403    1.374    0.029     0.329     5.573
 C2 #2      N1 #10        37   45     0      1.450    1.431    0.019     0.116     4.705
 C3 #3      C4 #4         37   37     0      1.401    1.374    0.027     0.267     5.573
 C3 #3      H31 #17       37    5     0      1.090    1.084    0.006     0.012     5.306
 C4 #4      C5 #5         37   37     0      1.404    1.374    0.030     0.332     5.573
 C4 #4      N2 #13        37   45     0      1.470    1.431    0.039     0.469     4.705
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.263     5.573
 C5 #5      H51 #18       37    5     0      1.090    1.084    0.006     0.013     5.306
 C6 #6      H61 #19       37    5     0      1.091    1.084    0.007     0.016     5.306
 C7 #7      O1 #8          3    6     0      1.340    1.355   -0.015     0.092     5.801
 C7 #7      O2 #9          3    7     0      1.214    1.222   -0.008     0.055    12.950
 O1 #8      H1 #16         6   24     0      0.983    0.981    0.002     0.001     7.403
 N1 #10     O3 #11        45   32     0      1.237    1.233    0.004     0.013     9.420
 N1 #10     O4 #12        45   32     0      1.238    1.233    0.005     0.015     9.420
 N2 #13     O5 #14        45   32     0      1.238    1.233    0.005     0.016     9.420
 N2 #13     O6 #15        45   32     0      1.238    1.233    0.005     0.016     9.420

      TOTAL BOND STRAIN ENERGY =     2.6726


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.905    119.977     -1.072      0.017      0.669
 C2   C1 #1      C7    37   37    3    1     123.862    114.475      9.387      1.440      0.798
 C6   C1 #1      C7    37   37    3    1     117.225    114.475      2.750      0.130      0.798
 C1   C2 #2      C3    37   37   37    0     121.627    119.977      1.650      0.039      0.669
 C1   C2 #2      N1    37   37   45    0     120.687    112.337      8.350      1.603      1.114
 C3   C2 #2      N1    37   37   45    0     117.598    112.337      5.261      0.651      1.114
 C2   C3 #3      C4    37   37   37    0     118.614    119.977     -1.363      0.028      0.669
 C2   C3 #3      H31   37   37    5    0     120.193    120.571     -0.378      0.002      0.563
 C4   C3 #3      H31   37   37    5    0     121.188    120.571      0.617      0.005      0.563
 C3   C4 #4      C5    37   37   37    0     120.627    119.977      0.650      0.006      0.669
 C3   C4 #4      N2    37   37   45    0     119.710    112.337      7.373      1.259      1.114
 C5   C4 #4      N2    37   37   45    0     119.660    112.337      7.323      1.243      1.114
 C4   C5 #5      C6    37   37   37    0     119.812    119.977     -0.165      0.000      0.669
 C4   C5 #5      H51   37   37    5    0     121.226    120.571      0.655      0.005      0.563
 C6   C5 #5      H51   37   37    5    0     118.962    120.571     -1.609      0.032      0.563
 C1   C6 #6      C5    37   37   37    0     120.394    119.977      0.417      0.003      0.669
 C1   C6 #6      H61   37   37    5    0     120.134    120.571     -0.437      0.002      0.563
 C5   C6 #6      H61   37   37    5    0     119.470    120.571     -1.101      0.015      0.563
 C1   C7 #7      O1    37    3    6    1     111.266    102.881      8.385      1.172      0.808
 C1   C7 #7      O2    37    3    7    1     125.634    119.968      5.666      0.496      0.734
 O1   C7 #7      O2     6    3    7    0     122.873    124.425     -1.552      0.062      1.155
 C7   O1 #8      H1     3    6   24    0     105.103    111.948     -6.845      0.627      0.583
 C2   N1 #10     O3    37   45   32    0     116.876    117.857     -0.981      0.028      1.298
 C2   N1 #10     O4    37   45   32    0     117.002    117.857     -0.855      0.021      1.298
 O3   N1 #10     O4    32   45   32    0     126.029    128.036     -2.007      0.131      1.467
 C4   N2 #13     O5    37   45   32    0     117.455    117.857     -0.402      0.005      1.298
 C4   N2 #13     O6    37   45   32    0     117.628    117.857     -0.229      0.001      1.298
 O5   N2 #13     O6    32   45   32    0     124.917    128.036     -3.119      0.320      1.467

     TOTAL ANGLE STRAIN ENERGY =     9.3442


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.905     -1.072      0.025      0.027     -0.411
 C6   C1 #1      C2    37   37   37    0     118.905     -1.072      0.029      0.032     -0.411
 C2   C1 #1      C7    37   37    3    1     123.862      9.387      0.025      0.127      0.217
 C7   C1 #1      C2     3   37   37    1     123.862      9.387      0.017      0.073      0.179
 C6   C1 #1      C7    37   37    3    1     117.225      2.750      0.029      0.044      0.217
 C7   C1 #1      C6     3   37   37    1     117.225      2.750      0.017      0.021      0.179
 C1   C2 #2      C3    37   37   37    0     121.627      1.650      0.025     -0.042     -0.411
 C3   C2 #2      C1    37   37   37    0     121.627      1.650      0.029     -0.050     -0.411
 C1   C2 #2      N1    37   37   45    0     120.687      8.350      0.025      0.156      0.300
 N1   C2 #2      C1    45   37   37    0     120.687      8.350      0.019      0.119      0.300
 C3   C2 #2      N1    37   37   45    0     117.598      5.261      0.029      0.117      0.300
 N1   C2 #2      C3    45   37   37    0     117.598      5.261      0.019      0.075      0.300
 C2   C3 #3      C4    37   37   37    0     118.614     -1.363      0.029      0.042     -0.411
 C4   C3 #3      C2    37   37   37    0     118.614     -1.363      0.027      0.037     -0.411
 C2   C3 #3      H31   37   37    5    0     120.193     -0.378      0.029     -0.007      0.250
 H31  C3 #3      C2     5   37   37    0     120.193     -0.378      0.006     -0.001      0.279
 C4   C3 #3      H31   37   37    5    0     121.188      0.617      0.027      0.010      0.250
 H31  C3 #3      C4     5   37   37    0     121.188      0.617      0.006      0.002      0.279
 C3   C4 #4      C5    37   37   37    0     120.627      0.650      0.027     -0.018     -0.411
 C5   C4 #4      C3    37   37   37    0     120.627      0.650      0.030     -0.020     -0.411
 C3   C4 #4      N2    37   37   45    0     119.710      7.373      0.027      0.147      0.300
 N2   C4 #4      C3    45   37   37    0     119.710      7.373      0.039      0.215      0.300
 C5   C4 #4      N2    37   37   45    0     119.660      7.323      0.030      0.164      0.300
 N2   C4 #4      C5    45   37   37    0     119.660      7.323      0.039      0.213      0.300
 C4   C5 #5      C6    37   37   37    0     119.812     -0.165      0.030      0.005     -0.411
 C6   C5 #5      C4    37   37   37    0     119.812     -0.165      0.026      0.004     -0.411
 C4   C5 #5      H51   37   37    5    0     121.226      0.655      0.030      0.012      0.250
 H51  C5 #5      C4     5   37   37    0     121.226      0.655      0.006      0.003      0.279
 C6   C5 #5      H51   37   37    5    0     118.962     -1.609      0.026     -0.027      0.250
 H51  C5 #5      C6     5   37   37    0     118.962     -1.609      0.006     -0.007      0.279
 C1   C6 #6      C5    37   37   37    0     120.394      0.417      0.029     -0.013     -0.411
 C5   C6 #6      C1    37   37   37    0     120.394      0.417      0.026     -0.011     -0.411
 C1   C6 #6      H61   37   37    5    0     120.134     -0.437      0.029     -0.008      0.250
 H61  C6 #6      C1     5   37   37    0     120.134     -0.437      0.007     -0.002      0.279
 C5   C6 #6      H61   37   37    5    0     119.470     -1.101      0.026     -0.018      0.250
 H61  C6 #6      C5     5   37   37    0     119.470     -1.101      0.007     -0.005      0.279
 C1   C7 #7      O1    37    3    6    2     111.266      8.385      0.017      0.064      0.175
 O1   C7 #7      C1     6    3   37    2     111.266      8.385     -0.015     -0.108      0.350
 C1   C7 #7      O2    37    3    7    2     125.634      5.666      0.017      0.002      0.007
 O2   C7 #7      C1     7    3   37    2     125.634      5.666     -0.008     -0.077      0.707
 O1   C7 #7      O2     6    3    7    0     122.873     -1.552     -0.015      0.028      0.494
 O2   C7 #7      O1     7    3    6    0     122.873     -1.552     -0.008      0.017      0.578
 C7   O1 #8      H1     3    6   24    0     105.103     -6.845     -0.015      0.054      0.215
 H1   O1 #8      C7    24    6    3    0     105.103     -6.845      0.002     -0.002      0.064
 C2   N1 #10     O3    37   45   32    0     116.876     -0.981      0.019     -0.014      0.300
 O3   N1 #10     C2    32   45   37    0     116.876     -0.981      0.004     -0.003      0.300
 C2   N1 #10     O4    37   45   32    0     117.002     -0.855      0.019     -0.012      0.300
 O4   N1 #10     C2    32   45   37    0     117.002     -0.855      0.005     -0.003      0.300
 O3   N1 #10     O4    32   45   32    0     126.029     -2.007      0.004     -0.007      0.300
 O4   N1 #10     O3    32   45   32    0     126.029     -2.007      0.005     -0.007      0.300
 C4   N2 #13     O5    37   45   32    0     117.455     -0.402      0.039     -0.012      0.300
 O5   N2 #13     C4    32   45   37    0     117.455     -0.402      0.005     -0.001      0.300
 C4   N2 #13     O6    37   45   32    0     117.628     -0.229      0.039     -0.007      0.300
 O6   N2 #13     C4    32   45   37    0     117.628     -0.229      0.005     -0.001      0.300
 O5   N2 #13     O6    32   45   32    0     124.917     -3.119      0.005     -0.012      0.300
 O6   N2 #13     O5    32   45   32    0     124.917     -3.119      0.005     -0.012      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.3056


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37  3        -0.865       0.000      0.027
 C2   C1   C7   C6 #6         37 37  3 37         0.911       0.000      0.027
 C6   C1   C7   C2 #2         37 37  3 37        -0.851       0.000      0.027
 C1   C2   C3   N1 #10        37 37 37 45        -3.016       0.007      0.035
 C1   C2   N1   C3 #3         37 37 45 37         2.987       0.007      0.035
 C3   C2   N1   C1 #1         37 37 45 37        -2.898       0.006      0.035
 C2   C3   C4   H31 #17       37 37 37  5        -0.664       0.000      0.015
 C2   C3   H31  C4 #4         37 37  5 37         0.675       0.000      0.015
 C4   C3   H31  C2 #2         37 37  5 37        -0.682       0.000      0.015
 C3   C4   C5   N2 #13        37 37 37 45        -0.546       0.000      0.035
 C3   C4   N2   C5 #5         37 37 45 37         0.541       0.000      0.035
 C5   C4   N2   C3 #3         37 37 45 37        -0.541       0.000      0.035
 C4   C5   C6   H51 #18       37 37 37  5         0.081       0.000      0.015
 C4   C5   H51  C6 #6         37 37  5 37        -0.082       0.000      0.015
 C6   C5   H51  C4 #4         37 37  5 37         0.081       0.000      0.015
 C1   C6   C5   H61 #19       37 37 37  5        -0.560       0.000      0.015
 C1   C6   H61  C5 #5         37 37  5 37         0.558       0.000      0.015
 C5   C6   H61  C1 #1         37 37  5 37        -0.554       0.000      0.015
 C1   C7   O1   O2 #9         37  3  6  7         4.369       0.053      0.127
 C1   C7   O2   O1 #8         37  3  7  6        -5.011       0.070      0.127
 O1   C7   O2   C1 #1          6  3  7 37         4.849       0.065      0.127
 C2   N1   O3   O4 #12        37 45 32 32        -2.936       0.028      0.150
 C2   N1   O4   O3 #11        37 45 32 32         2.939       0.028      0.150
 O3   N1   O4   C2 #2         32 45 32 37        -3.239       0.034      0.150
 C4   N2   O5   O6 #15        37 45 32 32         0.000       0.000      0.150
 C4   N2   O6   O5 #14        37 45 32 32         0.000       0.000      0.150
 O5   N2   O6   C4 #4         32 45 32 37         0.000       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3029


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.777     0.001   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H31      37  37  37   5     0    -179.991     0.000   0.000   7.000   0.000
 C1   C2 #2      N1 #10     O3       37  37  45  32     0     127.680     1.127   0.000   1.800   0.000
 C1   C2 #2      N1 #10     O4       37  37  45  32     0     -55.615     1.226   0.000   1.800   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.276     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H51      37  37  37   5     0     179.631     0.000   0.000   7.000   0.000
 C1   C7 #7      O1 #8      H1       37   3   6  24     2    -179.362     0.000   0.000   3.892  -0.094
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       1.404     0.004   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H61      37  37  37   5     0    -179.243     0.001   0.000   7.000   0.000
 C2   C1 #1      C7 #7      O1       37  37   3   6     1     -40.651     0.740   0.000   1.743   0.000
 C2   C1 #1      C7 #7      O2       37  37   3   7     1     144.727     0.752   0.000   2.256   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.391     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N2       37  37  37  45     0     179.762     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -1.669     0.006   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37   3     0     177.289     0.016   0.000   7.000   0.000
 C3   C2 #2      N1 #10     O3       37  37  45  32     0     -55.690     1.228   0.000   1.800   0.000
 C3   C2 #2      N1 #10     O4       37  37  45  32     0     121.014     1.322   0.000   1.800   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.637     0.001   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H51      37  37  37   5     0     179.458     0.001   0.000   7.000   0.000
 C3   C4 #4      N2 #13     O5       37  37  45  32     0      -3.692     0.007   0.000   1.800   0.000
 C3   C4 #4      N2 #13     O6       37  37  45  32     0     176.347     0.007   0.000   1.800   0.000
 C4   C3 #3      C2 #2      N1       37  37  37  45     0    -175.819     0.037   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H61      37  37  37   5     0    -179.633     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H31      37  37  37   5     0    -178.832     0.003   0.000   7.000   0.000
 C5   C4 #4      N2 #13     O5       37  37  45  32     0     175.685     0.010   0.000   1.800   0.000
 C5   C4 #4      N2 #13     O6       37  37  45  32     0      -4.276     0.010   0.000   1.800   0.000
 C5   C6 #6      C1 #1      C7       37  37  37   3     0    -177.624     0.012   0.000   7.000   0.000
 C6   C1 #1      C2 #2      N1       37  37  37  45     0     174.822     0.057   0.000   7.000   0.000
 C6   C1 #1      C7 #7      O1       37  37   3   6     1     138.324     0.771   0.000   1.743   0.000
 C6   C1 #1      C7 #7      O2       37  37   3   7     1     -36.298     0.791   0.000   2.256   0.000
 C6   C5 #5      C4 #4      N2       37  37  37  45     0     179.992     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      N1        3  37  37  45     0      -6.219     0.082   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H61       3  37  37   5     0       1.729     0.006   0.000   7.000   0.000
 O2   C7 #7      O1 #8      H1        7   3   6  24     0      -4.567     1.641   1.662   6.152  -0.058
 N1   C2 #2      C3 #3      H31      45  37  37   5     0       3.413     0.025   0.000   7.000   0.000
 N2   C4 #4      C3 #3      H31      45  37  37   5     0       0.539     0.001   0.000   7.000   0.000
 N2   C4 #4      C5 #5      H51      45  37  37   5     0       0.087     0.000   0.000   7.000   0.000
 H51  C5 #5      C6 #6      H61       5  37  37   5     0       0.274     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.8877


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.396    27.780    52.602   -24.823   -18.018     9.633

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.808    3.782    5.579   -1.797    0.999  4.193  0.068 
 C5 #5      C2 #2       2.788    4.056    5.937   -1.881   -1.751  4.193  0.068 
 C6 #6      C3 #3       2.813    3.712    5.488   -1.776    1.957  4.193  0.068 
 C7 #7      C3 #3       3.820   -0.050    0.161   -0.211   -6.119  4.095  0.067 
 C7 #7      C4 #4       4.280   -0.062    0.038   -0.100    6.464  4.095  0.067 
 C7 #7      C5 #5       3.755   -0.037    0.198   -0.235   -6.222  4.095  0.067 
 O1 #8      C2 #2       2.866    1.413    2.388   -0.975   -7.383  3.936  0.063 
 O1 #8      C3 #3       4.213   -0.054    0.026   -0.080    7.595  3.936  0.063 
 O1 #8      C6 #6       3.495    0.002    0.274   -0.272    6.849  3.936  0.063 
 O2 #9      C2 #2       3.601   -0.036    0.174   -0.211   -5.172  3.916  0.061 
 O2 #9      C5 #5       4.301   -0.048    0.018   -0.066    6.525  3.916  0.061 
 O2 #9      C6 #6       2.919    1.028    1.843   -0.816    7.173  3.916  0.061 
 N1 #10     C4 #4       3.722   -0.024    0.242   -0.266    7.965  4.115  0.069 
 N1 #10     C5 #5       4.235   -0.067    0.048   -0.115  -10.543  4.115  0.069 
 N1 #10     C6 #6       3.748   -0.032    0.223   -0.255   -8.921  4.115  0.069 
 N1 #10     C7 #7       2.963    1.302    2.286   -0.984   47.514  4.006  0.070 
 N1 #10     O1 #8       2.777    1.616    2.709   -1.093  -69.243  3.827  0.069 
 N1 #10     O2 #9       4.049   -0.059    0.030   -0.089  -41.885  3.805  0.067 
 O3 #11     C1 #1       3.421    0.054    0.384   -0.331   -3.216  3.955  0.064 
 O3 #11     C3 #3       2.879    1.457    2.460   -1.003    6.632  3.955  0.064 
 O3 #11     C4 #4       4.228   -0.056    0.027   -0.083   -5.368  3.955  0.064 
 O3 #11     C7 #7       3.900   -0.067    0.053   -0.120  -27.704  3.823  0.068 
 O3 #11     O1 #8       3.381   -0.063    0.162   -0.225   32.710  3.590  0.076 
 O4 #12     C1 #1       2.932    1.167    2.061   -0.894   -3.744  3.955  0.064 
 O4 #12     C3 #3       3.356    0.106    0.480   -0.375    5.704  3.955  0.064 
 O4 #12     C4 #4       4.538   -0.041    0.011   -0.052   -5.006  3.955  0.064 
 O4 #12     C6 #6       4.235   -0.056    0.027   -0.082    6.045  3.955  0.064 
 O4 #12     C7 #7       3.021    0.497    1.125   -0.628  -35.633  3.823  0.068 
 O4 #12     O1 #8       2.938    0.297    0.856   -0.560   37.564  3.590  0.076 
 O4 #12     O2 #9       3.859   -0.063    0.027   -0.089   25.182  3.559  0.076 
 N2 #13     C1 #1       4.278   -0.065    0.042   -0.107    5.999  4.115  0.069 
 N2 #13     C2 #2       3.760   -0.035    0.214   -0.249    7.885  4.115  0.069 
 N2 #13     C6 #6       3.769   -0.037    0.208   -0.246   -8.873  4.115  0.069 
 O5 #14     C2 #2       4.139   -0.060    0.036   -0.095   -5.482  3.955  0.064 
 O5 #14     C3 #3       2.738    2.562    3.943   -1.381    6.968  3.955  0.064 
 O5 #14     C5 #5       3.584   -0.024    0.220   -0.244    5.345  3.955  0.064 
 O6 #15     C3 #3       3.583   -0.024    0.221   -0.245    5.346  3.955  0.064 
 O6 #15     C5 #5       2.742    2.519    3.887   -1.367    6.957  3.955  0.064 
 O6 #15     C6 #6       4.141   -0.060    0.036   -0.095    6.180  3.955  0.064 
 H1 #16     C1 #1       3.152   -0.021    0.082   -0.103    3.352  3.403  0.031 
 H1 #16     O2 #9       2.258   -0.012    0.051   -0.064  -30.754  2.443  0.019 
 H1 #16     N1 #10      3.602   -0.028    0.012   -0.040   41.236  3.321  0.034 
 H31 #17    C1 #1       3.429   -0.008    0.087   -0.095    0.926  3.793  0.025 
 H31 #17    C5 #5       3.429   -0.008    0.086   -0.095   -1.611  3.793  0.025 
 H31 #17    C6 #6       3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H31 #17    N1 #10      2.646    0.696    1.153   -0.457   12.567  3.667  0.028 
 H31 #17    O3 #11      2.727    0.164    0.435   -0.271   -9.326  3.368  0.034 
 H31 #17    O4 #12      3.579   -0.031    0.016   -0.046   -7.137  3.368  0.034 
 H31 #17    N2 #13      2.715    0.510    0.897   -0.388   12.254  3.667  0.028 
 H31 #17    O5 #14      2.452    0.778    1.314   -0.536  -10.351  3.368  0.034 
 H51 #18    C1 #1       3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H51 #18    C2 #2       3.878   -0.024    0.019   -0.043    1.687  3.793  0.025 
 H51 #18    C3 #3       3.429   -0.008    0.086   -0.095   -1.611  3.793  0.025 
 H51 #18    N2 #13      2.718    0.503    0.888   -0.385   12.242  3.667  0.028 
 H51 #18    O6 #15      2.459    0.754    1.282   -0.528  -10.325  3.368  0.034 
 H61 #19    C2 #2       3.406   -0.005    0.094   -0.099    1.438  3.793  0.025 
 H61 #19    C3 #3       3.904   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H61 #19    C4 #4       3.411   -0.006    0.092   -0.098    1.435  3.793  0.025 
 H61 #19    C7 #7       2.651    0.605    1.026   -0.422    8.767  3.633  0.027 
 H61 #19    O2 #9       2.681    0.145    0.413   -0.268  -10.398  3.280  0.036 
 H61 #19    H51 #18     2.465    0.063    0.208   -0.145    2.229  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BIPYCL01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C1 #2        37    C2 #3        37    C3 #4        37
 C4 #5        37    C5 #6        37    N2 #7        58    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 H1 #13       36    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18       36    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C1 #2       CB     C2 #3       CB     C3 #4       CB  
 C4 #5       CB     C5 #6       CB     N2 #7       NPD+   C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 H1 #13      HPD+   H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HPD+   H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C1 #2      0.361    C2 #3     -0.150    C3 #4     -0.150
 C4 #5     -0.150    C5 #6      0.211    N2 #7     -0.179    C6 #8      0.361
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    C10 #12    0.211
 H1 #13     0.457    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.457    H7 #19     0.150    H8 #20     0.150
 H9 #21     0.150    H10 #22    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    N2 #7      1.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    148.41423
 
 Bond Stretching          2.99966
 Angle Bending            2.45261
 Out-of-Plane Bending     0.00899
 Stretch-Bend             0.74536
 Bond Torsion
     Rotatable Bonds      3.57457
     Ring Bonds           0.08920
     Total Torsion        3.66377
 Nonbonded
     vdW Repulsion       46.92028
     vdW Attraction     -21.31238
     Net vdW             25.60790
 Electrostatic          112.93595
 
     RMS gradient =  2.59E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         58   37     0      1.356    1.326    0.030     0.447     7.432
 N1 #1      C5 #6         58   37     0      1.348    1.326    0.022     0.240     7.432
 N1 #1      H1 #13        58   36     0      1.023    1.019    0.004     0.009     6.610
 C1 #2      C2 #3         37   37     0      1.402    1.374    0.028     0.300     5.573
 C1 #2      C6 #8         37   37     1      1.467    1.436    0.031     0.331     5.178
 C2 #3      C3 #4         37   37     0      1.393    1.374    0.019     0.138     5.573
 C2 #3      H2 #14        37    5     0      1.089    1.084    0.005     0.011     5.306
 C3 #4      C4 #5         37   37     0      1.389    1.374    0.015     0.088     5.573
 C3 #4      H3 #15        37    5     0      1.092    1.084    0.008     0.024     5.306
 C4 #5      C5 #6         37   37     0      1.386    1.374    0.012     0.060     5.573
 C4 #5      H4 #16        37    5     0      1.090    1.084    0.006     0.014     5.306
 C5 #6      H5 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 N2 #7      C6 #8         58   37     0      1.356    1.326    0.030     0.449     7.432
 N2 #7      C10 #12       58   37     0      1.348    1.326    0.022     0.238     7.432
 N2 #7      H6 #18        58   36     0      1.023    1.019    0.004     0.009     6.610
 C6 #8      C7 #9         37   37     0      1.402    1.374    0.028     0.300     5.573
 C7 #9      C8 #10        37   37     0      1.393    1.374    0.019     0.138     5.573
 C7 #9      H7 #19        37    5     0      1.089    1.084    0.005     0.011     5.306
 C8 #10     C9 #11        37   37     0      1.389    1.374    0.015     0.088     5.573
 C8 #10     H8 #20        37    5     0      1.092    1.084    0.008     0.024     5.306
 C9 #11     C10 #12       37   37     0      1.386    1.374    0.012     0.060     5.573
 C9 #11     H9 #21        37    5     0      1.090    1.084    0.006     0.014     5.306
 C10 #12    H10 #22       37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     2.9997


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   58   37    0     122.678    122.710     -0.032      0.000      0.996
 C1   N1 #1      H1    37   58   36    0     121.021    118.713      2.308      0.075      0.650
 C5   N1 #1      H1    37   58   36    0     116.299    118.713     -2.414      0.084      0.650
 N1   C1 #2      C2    58   37   37    0     118.582    120.052     -1.470      0.049      1.014
 N1   C1 #2      C6    58   37   37    1     116.964    112.251      4.713      0.531      1.127
 C2   C1 #2      C6    37   37   37    1     124.454    122.227      2.227      0.092      0.864
 C1   C2 #3      C3    37   37   37    0     119.680    119.977     -0.297      0.001      0.669
 C1   C2 #3      H2    37   37    5    0     122.096    120.571      1.525      0.028      0.563
 C3   C2 #3      H2    37   37    5    0     118.190    120.571     -2.381      0.071      0.563
 C2   C3 #4      C4    37   37   37    0     119.745    119.977     -0.232      0.001      0.669
 C2   C3 #4      H3    37   37    5    0     120.522    120.571     -0.049      0.000      0.563
 C4   C3 #4      H3    37   37    5    0     119.728    120.571     -0.843      0.009      0.563
 C3   C4 #5      C5    37   37   37    0     119.174    119.977     -0.803      0.010      0.669
 C3   C4 #5      H4    37   37    5    0     120.333    120.571     -0.238      0.001      0.563
 C5   C4 #5      H4    37   37    5    0     120.491    120.571     -0.080      0.000      0.563
 N1   C5 #6      C4    58   37   37    0     120.140    120.052      0.088      0.000      1.014
 N1   C5 #6      H5    58   37    5    0     117.146    113.316      3.830      0.219      0.699
 C4   C5 #6      H5    37   37    5    0     122.713    120.571      2.142      0.056      0.563
 C6   N2 #7      C10   37   58   37    0     122.677    122.710     -0.033      0.000      0.996
 C6   N2 #7      H6    37   58   36    0     121.019    118.713      2.306      0.075      0.650
 C10  N2 #7      H6    37   58   36    0     116.303    118.713     -2.410      0.084      0.650
 C1   C6 #8      N2    37   37   58    1     116.964    112.251      4.713      0.531      1.127
 C1   C6 #8      C7    37   37   37    1     124.453    122.227      2.226      0.092      0.864
 N2   C6 #8      C7    58   37   37    0     118.582    120.052     -1.470      0.049      1.014
 C6   C7 #9      C8    37   37   37    0     119.681    119.977     -0.296      0.001      0.669
 C6   C7 #9      H7    37   37    5    0     122.100    120.571      1.529      0.029      0.563
 C8   C7 #9      H7    37   37    5    0     118.186    120.571     -2.385      0.071      0.563
 C7   C8 #10     C9    37   37   37    0     119.743    119.977     -0.234      0.001      0.669
 C7   C8 #10     H8    37   37    5    0     120.522    120.571     -0.049      0.000      0.563
 C9   C8 #10     H8    37   37    5    0     119.730    120.571     -0.841      0.009      0.563
 C8   C9 #11     C10   37   37   37    0     119.175    119.977     -0.802      0.009      0.669
 C8   C9 #11     H9    37   37    5    0     120.333    120.571     -0.238      0.001      0.563
 C10  C9 #11     H9    37   37    5    0     120.490    120.571     -0.081      0.000      0.563
 N2   C10 #12    C9    58   37   37    0     120.142    120.052      0.090      0.000      1.014
 N2   C10 #12    H10   58   37    5    0     117.146    113.316      3.830      0.219      0.699
 C9   C10 #12    H10   37   37    5    0     122.712    120.571      2.141      0.056      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.4526


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   58   37    0     122.678     -0.032      0.030     -0.001      0.300
 C5   N1 #1      C1    37   58   37    0     122.678     -0.032      0.022     -0.001      0.300
 C1   N1 #1      H1    37   58   36    0     121.021      2.308      0.030      0.052      0.300
 H1   N1 #1      C1    36   58   37    0     121.021      2.308      0.004      0.003      0.100
 C5   N1 #1      H1    37   58   36    0     116.299     -2.414      0.022     -0.039      0.300
 H1   N1 #1      C5    36   58   37    0     116.299     -2.414      0.004     -0.003      0.100
 N1   C1 #2      C2    58   37   37    0     118.582     -1.470      0.030     -0.033      0.300
 C2   C1 #2      N1    37   37   58    0     118.582     -1.470      0.028     -0.031      0.300
 N1   C1 #2      C6    58   37   37    1     116.964      4.713      0.030      0.106      0.300
 C6   C1 #2      N1    37   37   58    1     116.964      4.713      0.031      0.109      0.300
 C2   C1 #2      C6    37   37   37    1     124.454      2.227      0.028      0.047      0.300
 C6   C1 #2      C2    37   37   37    1     124.454      2.227      0.031      0.052      0.300
 C1   C2 #3      C3    37   37   37    0     119.680     -0.297      0.028      0.009     -0.411
 C3   C2 #3      C1    37   37   37    0     119.680     -0.297      0.019      0.006     -0.411
 C1   C2 #3      H2    37   37    5    0     122.096      1.525      0.028      0.027      0.250
 H2   C2 #3      C1     5   37   37    0     122.096      1.525      0.005      0.006      0.279
 C3   C2 #3      H2    37   37    5    0     118.190     -2.381      0.019     -0.028      0.250
 H2   C2 #3      C3     5   37   37    0     118.190     -2.381      0.005     -0.009      0.279
 C2   C3 #4      C4    37   37   37    0     119.745     -0.232      0.019      0.005     -0.411
 C4   C3 #4      C2    37   37   37    0     119.745     -0.232      0.015      0.004     -0.411
 C2   C3 #4      H3    37   37    5    0     120.522     -0.049      0.019     -0.001      0.250
 H3   C3 #4      C2     5   37   37    0     120.522     -0.049      0.008      0.000      0.279
 C4   C3 #4      H3    37   37    5    0     119.728     -0.843      0.015     -0.008      0.250
 H3   C3 #4      C4     5   37   37    0     119.728     -0.843      0.008     -0.005      0.279
 C3   C4 #5      C5    37   37   37    0     119.174     -0.803      0.015      0.012     -0.411
 C5   C4 #5      C3    37   37   37    0     119.174     -0.803      0.012      0.010     -0.411
 C3   C4 #5      H4    37   37    5    0     120.333     -0.238      0.015     -0.002      0.250
 H4   C4 #5      C3     5   37   37    0     120.333     -0.238      0.006     -0.001      0.279
 C5   C4 #5      H4    37   37    5    0     120.491     -0.080      0.012     -0.001      0.250
 H4   C4 #5      C5     5   37   37    0     120.491     -0.080      0.006      0.000      0.279
 N1   C5 #6      C4    58   37   37    0     120.140      0.088      0.022      0.001      0.300
 C4   C5 #6      N1    37   37   58    0     120.140      0.088      0.012      0.001      0.300
 N1   C5 #6      H5    58   37    5    0     117.146      3.830      0.022      0.062      0.300
 H5   C5 #6      N1     5   37   58    0     117.146      3.830      0.003      0.003      0.100
 C4   C5 #6      H5    37   37    5    0     122.713      2.142      0.012      0.017      0.250
 H5   C5 #6      C4     5   37   37    0     122.713      2.142      0.003      0.005      0.279
 C6   N2 #7      C10   37   58   37    0     122.677     -0.033      0.030     -0.001      0.300
 C10  N2 #7      C6    37   58   37    0     122.677     -0.033      0.022     -0.001      0.300
 C6   N2 #7      H6    37   58   36    0     121.019      2.306      0.030      0.052      0.300
 H6   N2 #7      C6    36   58   37    0     121.019      2.306      0.004      0.003      0.100
 C10  N2 #7      H6    37   58   36    0     116.303     -2.410      0.022     -0.039      0.300
 H6   N2 #7      C10   36   58   37    0     116.303     -2.410      0.004     -0.003      0.100
 C1   C6 #8      N2    37   37   58    1     116.964      4.713      0.031      0.109      0.300
 N2   C6 #8      C1    58   37   37    1     116.964      4.713      0.030      0.106      0.300
 C1   C6 #8      C7    37   37   37    1     124.453      2.226      0.031      0.052      0.300
 C7   C6 #8      C1    37   37   37    1     124.453      2.226      0.028      0.047      0.300
 N2   C6 #8      C7    58   37   37    0     118.582     -1.470      0.030     -0.033      0.300
 C7   C6 #8      N2    37   37   58    0     118.582     -1.470      0.028     -0.031      0.300
 C6   C7 #9      C8    37   37   37    0     119.681     -0.296      0.028      0.009     -0.411
 C8   C7 #9      C6    37   37   37    0     119.681     -0.296      0.019      0.006     -0.411
 C6   C7 #9      H7    37   37    5    0     122.100      1.529      0.028      0.027      0.250
 H7   C7 #9      C6     5   37   37    0     122.100      1.529      0.005      0.006      0.279
 C8   C7 #9      H7    37   37    5    0     118.186     -2.385      0.019     -0.028      0.250
 H7   C7 #9      C8     5   37   37    0     118.186     -2.385      0.005     -0.009      0.279
 C7   C8 #10     C9    37   37   37    0     119.743     -0.234      0.019      0.005     -0.411
 C9   C8 #10     C7    37   37   37    0     119.743     -0.234      0.015      0.004     -0.411
 C7   C8 #10     H8    37   37    5    0     120.522     -0.049      0.019     -0.001      0.250
 H8   C8 #10     C7     5   37   37    0     120.522     -0.049      0.008      0.000      0.279
 C9   C8 #10     H8    37   37    5    0     119.730     -0.841      0.015     -0.008      0.250
 H8   C8 #10     C9     5   37   37    0     119.730     -0.841      0.008     -0.005      0.279
 C8   C9 #11     C10   37   37   37    0     119.175     -0.802      0.015      0.012     -0.411
 C10  C9 #11     C8    37   37   37    0     119.175     -0.802      0.012      0.010     -0.411
 C8   C9 #11     H9    37   37    5    0     120.333     -0.238      0.015     -0.002      0.250
 H9   C9 #11     C8     5   37   37    0     120.333     -0.238      0.006     -0.001      0.279
 C10  C9 #11     H9    37   37    5    0     120.490     -0.081      0.012     -0.001      0.250
 H9   C9 #11     C10    5   37   37    0     120.490     -0.081      0.006      0.000      0.279
 N2   C10 #12    C9    58   37   37    0     120.142      0.090      0.022      0.001      0.300
 C9   C10 #12    N2    37   37   58    0     120.142      0.090      0.012      0.001      0.300
 N2   C10 #12    H10   58   37    5    0     117.146      3.830      0.022      0.062      0.300
 H10  C10 #12    N2     5   37   58    0     117.146      3.830      0.003      0.003      0.100
 C9   C10 #12    H10   37   37    5    0     122.712      2.141      0.012      0.017      0.250
 H10  C10 #12    C9     5   37   37    0     122.712      2.141      0.003      0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7454


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C5   H1 #13        37 58 37 36         0.480       0.000      0.025
 C1   N1   H1   C5 #6         37 58 36 37        -0.472       0.000      0.025
 C5   N1   H1   C1 #2         37 58 36 37         0.451       0.000      0.025
 N1   C1   C2   C6 #8         58 37 37 37         0.263       0.000      0.035
 N1   C1   C6   C2 #3         58 37 37 37        -0.260       0.000      0.035
 C2   C1   C6   N1 #1         37 37 37 58         0.281       0.000      0.035
 C1   C2   C3   H2 #14        37 37 37  5         1.825       0.001      0.015
 C1   C2   H2   C3 #4         37 37  5 37        -1.872       0.001      0.015
 C3   C2   H2   C1 #2         37 37  5 37         1.799       0.001      0.015
 C2   C3   C4   H3 #15        37 37 37  5         0.691       0.000      0.015
 C2   C3   H3   C4 #5         37 37  5 37        -0.696       0.000      0.015
 C4   C3   H3   C2 #3         37 37  5 37         0.690       0.000      0.015
 C3   C4   C5   H4 #16        37 37 37  5         0.421       0.000      0.015
 C3   C4   H4   C5 #6         37 37  5 37        -0.426       0.000      0.015
 C5   C4   H4   C3 #4         37 37  5 37         0.427       0.000      0.015
 N1   C5   C4   H5 #17        58 37 37  5         0.000       0.000      0.035
 N1   C5   H5   C4 #5         58 37  5 37         0.000       0.000      0.035
 C4   C5   H5   N1 #1         37 37  5 58         0.000       0.000      0.035
 C6   N2   C10  H6 #18        37 58 37 36         0.483       0.000      0.025
 C6   N2   H6   C10 #12       37 58 36 37        -0.474       0.000      0.025
 C10  N2   H6   C6 #8         37 58 36 37         0.453       0.000      0.025
 C1   C6   N2   C7 #9         37 37 58 37         0.263       0.000      0.035
 C1   C6   C7   N2 #7         37 37 37 58        -0.284       0.000      0.035
 N2   C6   C7   C1 #2         58 37 37 37         0.267       0.000      0.035
 C6   C7   C8   H7 #19        37 37 37  5         1.823       0.001      0.015
 C6   C7   H7   C8 #10        37 37  5 37        -1.869       0.001      0.015
 C8   C7   H7   C6 #8         37 37  5 37         1.797       0.001      0.015
 C7   C8   C9   H8 #20        37 37 37  5         0.693       0.000      0.015
 C7   C8   H8   C9 #11        37 37  5 37        -0.698       0.000      0.015
 C9   C8   H8   C7 #9         37 37  5 37         0.693       0.000      0.015
 C8   C9   C10  H9 #21        37 37 37  5         0.421       0.000      0.015
 C8   C9   H9   C10 #12       37 37  5 37        -0.426       0.000      0.015
 C10  C9   H9   C8 #10        37 37  5 37         0.427       0.000      0.015
 N2   C10  C9   H10 #22       58 37 37  5         0.000       0.000      0.035
 N2   C10  H10  C9 #11        58 37  5 37         0.000       0.000      0.035
 C9   C10  H10  N2 #7         37 37  5 58         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0090


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3       58  37  37  37     0       0.334     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #3      H2       58  37  37   5     0    -177.512     0.013   0.000   7.000   0.000
 N1   C1 #2      C6 #8      N2       58  37  37  58     1    -138.370     0.883   0.000   2.000   0.000
 N1   C1 #2      C6 #8      C7       58  37  37  37     1      41.949     0.894   0.000   2.000   0.000
 N1   C5 #6      C4 #5      C3       58  37  37  37     0       0.287     0.000   0.000   7.000   0.000
 N1   C5 #6      C4 #5      H4       58  37  37   5     0     179.798     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #6      C4       37  58  37  37     0      -0.080     0.000   0.000   6.000   0.000
 C1   N1 #1      C5 #6      H5       37  58  37   5     0     179.968     0.000   0.000   6.000   0.000
 C1   C2 #3      C3 #4      C4       37  37  37  37     0      -0.131     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H3       37  37  37   5     0    -179.330     0.001   0.000   7.000   0.000
 C1   C6 #8      N2 #7      C10      37  37  58  37     0    -179.936     0.000   0.000   6.000   0.000
 C1   C6 #8      N2 #7      H6       37  37  58  36     0       0.628     0.001   0.000   6.000   0.000
 C1   C6 #8      C7 #9      C8       37  37  37  37     0    -179.985     0.000   0.000   7.000   0.000
 C1   C6 #8      C7 #9      H7       37  37  37   5     0       2.167     0.010   0.000   7.000   0.000
 C2   C1 #2      N1 #1      C5       37  37  58  37     0      -0.232     0.000   0.000   6.000   0.000
 C2   C1 #2      N1 #1      H1       37  37  58  36     0    -179.671     0.000   0.000   6.000   0.000
 C2   C1 #2      C6 #8      N2       37  37  37  58     1      41.945     0.894   0.000   2.000   0.000
 C2   C1 #2      C6 #8      C7       37  37  37  37     1    -137.736     0.905   0.000   2.000   0.000
 C2   C3 #4      C4 #5      C5       37  37  37  37     0      -0.178     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      H4       37  37  37   5     0    -179.689     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C6       37  37  37  37     0    -179.986     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      H5       37  37  37   5     0    -179.764     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      H2       37  37  37   5     0     177.798     0.010   0.000   7.000   0.000
 C4   C5 #6      N1 #1      H1       37  37  58  36     0     179.384     0.001   0.000   6.000   0.000
 C5   N1 #1      C1 #2      C6       37  58  37  37     0    -179.936     0.000   0.000   6.000   0.000
 C5   C4 #5      C3 #4      H3       37  37  37   5     0     179.027     0.002   0.000   7.000   0.000
 N2   C6 #8      C7 #9      C8       58  37  37  37     0       0.339     0.000   0.000   7.000   0.000
 N2   C6 #8      C7 #9      H7       58  37  37   5     0    -177.510     0.013   0.000   7.000   0.000
 N2   C10 #12    C9 #11     C8       58  37  37  37     0       0.286     0.000   0.000   7.000   0.000
 N2   C10 #12    C9 #11     H9       58  37  37   5     0     179.798     0.000   0.000   7.000   0.000
 C6   C1 #2      N1 #1      H1       37  37  58  36     0       0.624     0.001   0.000   6.000   0.000
 C6   C1 #2      C2 #3      H2       37  37  37   5     0       2.169     0.010   0.000   7.000   0.000
 C6   N2 #7      C10 #12    C9       37  58  37  37     0      -0.079     0.000   0.000   6.000   0.000
 C6   N2 #7      C10 #12    H10      37  58  37   5     0     179.974     0.000   0.000   6.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0      -0.135     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H8       37  37  37   5     0    -179.331     0.001   0.000   7.000   0.000
 C7   C6 #8      N2 #7      C10      37  37  58  37     0      -0.235     0.000   0.000   6.000   0.000
 C7   C6 #8      N2 #7      H6       37  37  58  36     0    -179.672     0.000   0.000   6.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.176     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H9       37  37  37   5     0    -179.688     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H10      37  37  37   5     0    -179.769     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H7       37  37  37   5     0     177.797     0.010   0.000   7.000   0.000
 C9   C10 #12    N2 #7      H6       37  37  58  36     0     179.383     0.001   0.000   6.000   0.000
 C10  C9 #11     C8 #10     H8       37  37  37   5     0     179.027     0.002   0.000   7.000   0.000
 H1   N1 #1      C5 #6      H5       36  58  37   5     0      -0.567     0.001   0.000   6.000   0.000
 H2   C2 #3      C3 #4      H3        5  37  37   5     0      -1.400     0.004   0.000   7.000   0.000
 H3   C3 #4      C4 #5      H4        5  37  37   5     0      -0.485     0.001   0.000   7.000   0.000
 H4   C4 #5      C5 #6      H5        5  37  37   5     0      -0.253     0.000   0.000   7.000   0.000
 H6   N2 #7      C10 #12    H10      36  58  37   5     0      -0.565     0.001   0.000   6.000   0.000
 H7   C7 #9      C8 #10     H8        5  37  37   5     0      -1.399     0.004   0.000   7.000   0.000
 H8   C8 #10     C9 #11     H9        5  37  37   5     0      -0.486     0.001   0.000   7.000   0.000
 H9   C9 #11     C10 #12    H10       5  37  37   5     0      -0.258     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.6638


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   142.118    25.608    46.920   -21.312   112.936     3.575

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       2.741    2.671    4.087   -1.416    2.396  3.975  0.064 
 C4 #5      C1 #2       2.776    4.221    6.152   -1.931   -4.772  4.193  0.068 
 C5 #6      C2 #3       2.756    4.528    6.552   -2.024   -2.809  4.193  0.068 
 N2 #7      N1 #1       3.518   -0.066    0.127   -0.193    2.237  3.679  0.072 
 N2 #7      C2 #3       2.997    0.933    1.733   -0.800    2.195  3.975  0.064 
 N2 #7      C3 #4       4.341   -0.052    0.020   -0.072    2.031  3.975  0.064 
 C6 #8      C3 #4       3.793   -0.024    0.237   -0.261   -3.509  4.193  0.068 
 C6 #8      C4 #5       4.240   -0.067    0.059   -0.126   -4.191  4.193  0.068 
 C6 #8      C5 #6       3.676    0.026    0.345   -0.319    5.091  4.193  0.068 
 C7 #9      N1 #1       2.997    0.933    1.733   -0.800    2.195  3.975  0.064 
 C7 #9      C2 #3       3.738   -0.004    0.283   -0.287    1.479  4.193  0.068 
 C7 #9      C5 #6       4.313   -0.066    0.047   -0.113   -2.409  4.193  0.068 
 C8 #10     N1 #1       4.341   -0.052    0.020   -0.072    2.031  3.975  0.064 
 C8 #10     C1 #2       3.793   -0.024    0.237   -0.261   -3.509  4.193  0.068 
 C8 #10     N2 #7       2.741    2.671    4.087   -1.416    2.396  3.975  0.064 
 C9 #11     C1 #2       4.240   -0.067    0.059   -0.126   -4.191  4.193  0.068 
 C9 #11     C6 #8       2.776    4.221    6.152   -1.931   -4.772  4.193  0.068 
 C10 #12    C1 #2       3.676    0.026    0.345   -0.319    5.091  4.193  0.068 
 C10 #12    C2 #3       4.313   -0.066    0.047   -0.113   -2.409  4.193  0.068 
 C10 #12    C7 #9       2.756    4.528    6.552   -2.024   -2.809  4.193  0.068 
 H1 #13     C2 #3       3.312   -0.031    0.044   -0.075   -5.079  3.403  0.031 
 H1 #13     C4 #5       3.273   -0.029    0.051   -0.081   -5.137  3.403  0.031 
 H1 #13     C6 #8       2.584    0.413    0.785   -0.372   15.597  3.403  0.031 
 H1 #13     C7 #9       2.744    0.162    0.415   -0.253   -8.147  3.403  0.031 
 H2 #14     N1 #1       3.373   -0.033    0.038   -0.070   -1.953  3.409  0.033 
 H2 #14     C4 #5       3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H2 #14     C5 #6       3.845   -0.024    0.021   -0.045    2.699  3.793  0.025 
 H2 #14     N2 #7       2.872    0.066    0.265   -0.200   -3.051  3.409  0.033 
 H2 #14     C6 #8       2.826    0.418    0.748   -0.330    4.690  3.793  0.025 
 H2 #14     C7 #9       4.060   -0.021    0.010   -0.031   -1.818  3.793  0.025 
 H2 #14     C10 #12     4.063   -0.021    0.010   -0.031    2.555  3.793  0.025 
 H3 #15     C1 #2       3.412   -0.006    0.092   -0.098    3.896  3.793  0.025 
 H3 #15     C5 #6       3.384   -0.002    0.101   -0.103    2.295  3.793  0.025 
 H3 #15     H2 #14      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H4 #16     N1 #1       3.358   -0.033    0.040   -0.072   -1.962  3.409  0.033 
 H4 #16     C1 #2       3.866   -0.024    0.019   -0.043    4.591  3.793  0.025 
 H4 #16     C2 #3       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #16     H3 #15      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #17     C1 #2       3.329    0.009    0.124   -0.115    3.992  3.793  0.025 
 H5 #17     C2 #3       3.842   -0.024    0.021   -0.045   -1.920  3.793  0.025 
 H5 #17     C3 #4       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H5 #17     H1 #13      2.298    0.074    0.223   -0.150    7.272  2.792  0.021 
 H5 #17     H4 #16      2.527    0.033    0.156   -0.123    2.174  2.970  0.022 
 H6 #18     C1 #2       2.584    0.413    0.785   -0.372   15.597  3.403  0.031 
 H6 #18     C2 #3       2.744    0.162    0.415   -0.253   -8.147  3.403  0.031 
 H6 #18     C7 #9       3.312   -0.031    0.044   -0.075   -5.079  3.403  0.031 
 H6 #18     C9 #11      3.273   -0.029    0.051   -0.081   -5.137  3.403  0.031 
 H6 #18     H2 #14      2.456    0.006    0.103   -0.097    9.083  2.792  0.021 
 H7 #19     N1 #1       2.872    0.066    0.265   -0.200   -3.051  3.409  0.033 
 H7 #19     C1 #2       2.826    0.418    0.748   -0.330    4.690  3.793  0.025 
 H7 #19     C2 #3       4.060   -0.021    0.010   -0.031   -1.818  3.793  0.025 
 H7 #19     C5 #6       4.064   -0.021    0.010   -0.031    2.555  3.793  0.025 
 H7 #19     N2 #7       3.373   -0.033    0.038   -0.070   -1.953  3.409  0.033 
 H7 #19     C9 #11      3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H7 #19     C10 #12     3.844   -0.024    0.021   -0.045    2.699  3.793  0.025 
 H7 #19     H1 #13      2.456    0.006    0.103   -0.097    9.083  2.792  0.021 
 H8 #20     C6 #8       3.412   -0.006    0.092   -0.098    3.896  3.793  0.025 
 H8 #20     C10 #12     3.384   -0.002    0.101   -0.103    2.295  3.793  0.025 
 H8 #20     H7 #19      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H9 #21     N2 #7       3.358   -0.033    0.040   -0.072   -1.962  3.409  0.033 
 H9 #21     C6 #8       3.866   -0.024    0.019   -0.043    4.591  3.793  0.025 
 H9 #21     C7 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H9 #21     H8 #20      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H10 #22    C6 #8       3.329    0.009    0.124   -0.115    3.992  3.793  0.025 
 H10 #22    C7 #9       3.842   -0.024    0.021   -0.045   -1.920  3.793  0.025 
 H10 #22    C8 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H10 #22    H6 #18      2.298    0.074    0.224   -0.150    7.272  2.792  0.021 
 H10 #22    H9 #21      2.527    0.033    0.156   -0.123    2.174  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BITNAT10

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           9
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           1           2
  EXOCYCLIC MULT BOND           6           5
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          10
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        64    N1 #7        66    C7 #8        63
 S1 #9        44    N2 #10       39    C8 #11       63    C9 #12       64
 C10 #13      64    N3 #14       65    C11 #15       1    C12 #16       1
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       C5B    N1 #7       N5B    C7 #8       C5A 
 S1 #9       STHI   N2 #10      NPYL   C8 #11      C5A    C9 #12      C5B 
 C10 #13     C5B    N3 #14      N5A    C11 #15     CR     C12 #16     CR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.040    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6      0.227    N1 #7     -0.565    C7 #8      0.302
 S1 #9     -0.080    N2 #10     0.646    C8 #11    -0.332    C9 #12    -0.150
 C10 #13    0.108    N3 #14    -0.707    C11 #15    0.181    C12 #16    0.180
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    C7 #8      0.000
 S1 #9      0.000    N2 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    N3 #14     0.000    C11 #15    0.000    C12 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.11954
 
 Bond Stretching          3.00239
 Angle Bending            5.17071
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.56376
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       43.09754
     vdW Attraction     -24.03303
     Net vdW             19.06451
 Electrostatic           38.44569
 
     RMS gradient =  1.76E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         63   37     0      1.405    1.372    0.033     0.440     6.095
 C1 #1      C6 #6         63   64     0      1.397    1.377    0.020     0.206     7.118
 C1 #1      S1 #9         63   44     0      1.722    1.717    0.005     0.008     3.589
 C2 #2      C3 #3         37   37     0      1.398    1.374    0.024     0.227     5.573
 C2 #2      H1 #17        37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #3      C4 #4         37   37     0      1.391    1.374    0.017     0.117     5.573
 C3 #3      H2 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #4      C5 #5         37   37     0      1.399    1.374    0.025     0.235     5.573
 C4 #4      H3 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #5      C6 #6         37   64     0      1.410    1.379    0.031     0.393     6.161
 C5 #5      H4 #20        37    5     0      1.085    1.084    0.001     0.001     5.306
 C6 #6      N1 #7         64   66     0      1.385    1.369    0.016     0.084     4.456
 N1 #7      C7 #8         66   63     0      1.317    1.313    0.004     0.009     8.326
 C7 #8      S1 #9         63   44     0      1.706    1.717   -0.011     0.034     3.589
 C7 #8      N2 #10        63   39     1      1.406    1.369    0.037     0.563     6.137
 N2 #10     C8 #11        39   63     0      1.390    1.364    0.026     0.284     6.301
 N2 #10     N3 #14        39   65     0      1.364    1.339    0.025     0.228     5.513
 C8 #11     C9 #12        63   64     0      1.378    1.377    0.001     0.001     7.118
 C8 #11     C12 #16       63    1     0      1.484    1.471    0.013     0.055     4.481
 C9 #12     C10 #13       64   64     0      1.407    1.418   -0.011     0.041     4.313
 C9 #12     H5 #21        64    5     0      1.081    1.080    0.001     0.001     5.506
 C10 #13    N3 #14        64   65     0      1.335    1.335    0.000     0.000     8.258
 C10 #13    C11 #15       64    1     0      1.483    1.469    0.014     0.058     4.518
 C11 #15    H6 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    H7 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    H8 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #16    H9 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #16    H10 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #16    H11 #27        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.0024


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   63   64    0     121.907    122.881     -0.974      0.014      0.679
 C2   C1 #1      S1    37   63   44    0     129.138    133.930     -4.792      0.397      0.764
 C6   C1 #1      S1    64   63   44    0     108.955    108.480      0.475      0.004      0.853
 C1   C2 #2      C3    63   37   37    0     118.241    111.243      6.998      0.488      0.478
 C1   C2 #2      H1    63   37    5    0     120.943    121.238     -0.295      0.001      0.702
 C3   C2 #2      H1    37   37    5    0     120.816    120.571      0.245      0.001      0.563
 C2   C3 #3      C4    37   37   37    0     120.863    119.977      0.886      0.011      0.669
 C2   C3 #3      H2    37   37    5    0     119.446    120.571     -1.125      0.016      0.563
 C4   C3 #3      H2    37   37    5    0     119.691    120.571     -0.880      0.010      0.563
 C3   C4 #4      C5    37   37   37    0     120.436    119.977      0.459      0.003      0.669
 C3   C4 #4      H3    37   37    5    0     119.953    120.571     -0.618      0.005      0.563
 C5   C4 #4      H3    37   37    5    0     119.611    120.571     -0.960      0.011      0.563
 C4   C5 #5      C6    37   37   64    0     119.848    112.567      7.281      0.467      0.423
 C4   C5 #5      H4    37   37    5    0     120.615    120.571      0.044      0.000      0.563
 C6   C5 #5      H4    64   37    5    0     119.537    121.446     -1.909      0.042      0.523
 C1   C6 #6      C5    63   64   37    0     118.705    117.966      0.739      0.011      0.906
 C1   C6 #6      N1    63   64   66    0     115.434    111.621      3.813      0.322      1.038
 C5   C6 #6      N1    37   64   66    0     125.861    130.337     -4.476      0.383      0.845
 C6   N1 #7      C7    64   66   63    0     109.230    103.779      5.451      0.756      1.206
 N1   C7 #8      S1    66   63   44    0     116.603    114.516      2.087      0.080      0.854
 N1   C7 #8      N2    66   63   39    1     123.438    120.834      2.604      0.160      1.095
 S1   C7 #8      N2    44   63   39    1     119.959    114.126      5.833      0.819      1.144
 C1   S1 #9      C7    63   44   63    0      89.778     88.495      1.283      0.070      1.962
 C7   N2 #10     C8    63   39   63    1     129.165    128.078      1.087      0.023      0.887
 C7   N2 #10     N3    63   39   65    1     119.800    117.990      1.810      0.081      1.146
 C8   N2 #10     N3    63   39   65    0     111.035    112.087     -1.052      0.031      1.284
 N2   C8 #11     C9    39   63   64    0     106.482    107.255     -0.773      0.011      0.813
 N2   C8 #11     C12   39   63    1    0     123.749    121.832      1.917      0.074      0.935
 C9   C8 #11     C12   64   63    1    0     129.770    131.378     -1.608      0.042      0.737
 C8   C9 #12     C10   63   64   64    0     105.365    108.239     -2.874      0.160      0.866
 C8   C9 #12     H5    63   64    5    0     126.784    126.170      0.614      0.004      0.501
 C10  C9 #12     H5    64   64    5    0     127.851    127.405      0.446      0.002      0.546
 C9   C10 #13    N3    64   64   65    0     111.803    113.570     -1.767      0.063      0.916
 C9   C10 #13    C11   64   64    1    0     128.089    128.061      0.028      0.000      0.766
 N3   C10 #13    C11   65   64    1    0     120.108    120.640     -0.532      0.006      0.963
 N2   N3 #14     C10   39   65   64    0     105.314    101.550      3.764      0.526      1.738
 C10  C11 #15    H6    64    1    5    0     110.532    110.457      0.075      0.000      0.622
 C10  C11 #15    H7    64    1    5    0     110.536    110.457      0.079      0.000      0.622
 C10  C11 #15    H8    64    1    5    0     111.145    110.457      0.688      0.006      0.622
 H6   C11 #15    H7     5    1    5    0     108.493    108.836     -0.343      0.001      0.516
 H6   C11 #15    H8     5    1    5    0     108.015    108.836     -0.821      0.008      0.516
 H7   C11 #15    H8     5    1    5    0     108.019    108.836     -0.817      0.008      0.516
 C8   C12 #16    H9    63    1    5    0     110.987    110.467      0.520      0.004      0.621
 C8   C12 #16    H10   63    1    5    0     110.636    110.467      0.169      0.000      0.621
 C8   C12 #16    H11   63    1    5    0     110.987    110.467      0.520      0.004      0.621
 H9   C12 #16    H10    5    1    5    0     107.463    108.836     -1.373      0.022      0.516
 H9   C12 #16    H11    5    1    5    0     109.176    108.836      0.340      0.001      0.516
 H10  C12 #16    H11    5    1    5    0     107.459    108.836     -1.377      0.022      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.1707


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   63   64    0     121.907     -0.974      0.033      0.004     -0.045
 C6   C1 #1      C2    64   63   37    0     121.907     -0.974      0.020     -0.025      0.497
 C2   C1 #1      S1    37   63   44    0     129.138     -4.792      0.033     -0.118      0.300
 S1   C1 #1      C2    44   63   37    0     129.138     -4.792      0.005     -0.033      0.500
 C6   C1 #1      S1    64   63   44    0     108.955      0.475      0.020      0.010      0.426
 S1   C1 #1      C6    44   63   64    0     108.955      0.475      0.005      0.004      0.581
 C1   C2 #2      C3    63   37   37    0     118.241      6.998      0.033     -0.124     -0.215
 C3   C2 #2      C1    37   37   63    0     118.241      6.998      0.024     -0.074     -0.173
 C1   C2 #2      H1    63   37    5    0     120.943     -0.295      0.033     -0.011      0.434
 H1   C2 #2      C1     5   37   63    0     120.943     -0.295      0.002      0.000      0.216
 C3   C2 #2      H1    37   37    5    0     120.816      0.245      0.024      0.004      0.250
 H1   C2 #2      C3     5   37   37    0     120.816      0.245      0.002      0.000      0.279
 C2   C3 #3      C4    37   37   37    0     120.863      0.886      0.024     -0.022     -0.411
 C4   C3 #3      C2    37   37   37    0     120.863      0.886      0.017     -0.016     -0.411
 C2   C3 #3      H2    37   37    5    0     119.446     -1.125      0.024     -0.017      0.250
 H2   C3 #3      C2     5   37   37    0     119.446     -1.125      0.004     -0.003      0.279
 C4   C3 #3      H2    37   37    5    0     119.691     -0.880      0.017     -0.010      0.250
 H2   C3 #3      C4     5   37   37    0     119.691     -0.880      0.004     -0.003      0.279
 C3   C4 #4      C5    37   37   37    0     120.436      0.459      0.017     -0.008     -0.411
 C5   C4 #4      C3    37   37   37    0     120.436      0.459      0.025     -0.012     -0.411
 C3   C4 #4      H3    37   37    5    0     119.953     -0.618      0.017     -0.007      0.250
 H3   C4 #4      C3     5   37   37    0     119.953     -0.618      0.004     -0.002      0.279
 C5   C4 #4      H3    37   37    5    0     119.611     -0.960      0.025     -0.015      0.250
 H3   C4 #4      C5     5   37   37    0     119.611     -0.960      0.004     -0.002      0.279
 C4   C5 #5      C6    37   37   64    0     119.848      7.281      0.025     -0.104     -0.229
 C6   C5 #5      C4    64   37   37    0     119.848      7.281      0.031     -0.129     -0.229
 C4   C5 #5      H4    37   37    5    0     120.615      0.044      0.025      0.001      0.250
 H4   C5 #5      C4     5   37   37    0     120.615      0.044      0.001      0.000      0.279
 C6   C5 #5      H4    64   37    5    0     119.537     -1.909      0.031     -0.054      0.364
 H4   C5 #5      C6     5   37   64    0     119.537     -1.909      0.001     -0.001      0.167
 C1   C6 #6      C5    63   64   37    0     118.705      0.739      0.020      0.011      0.299
 C5   C6 #6      C1    37   64   63    0     118.705      0.739      0.031      0.003      0.059
 C1   C6 #6      N1    63   64   66    0     115.434      3.813      0.020      0.033      0.171
 N1   C6 #6      C1    66   64   63    0     115.434      3.813      0.016      0.012      0.078
 C5   C6 #6      N1    37   64   66    0     125.861     -4.476      0.031     -0.104      0.300
 N1   C6 #6      C5    66   64   37    0     125.861     -4.476      0.016     -0.056      0.300
 C6   N1 #7      C7    64   66   63    0     109.230      5.451      0.016     -0.039     -0.173
 C7   N1 #7      C6    63   66   64    0     109.230      5.451      0.004      0.011      0.213
 N1   C7 #8      S1    66   63   44    0     116.603      2.087      0.004      0.007      0.365
 S1   C7 #8      N1    44   63   66    0     116.603      2.087     -0.011     -0.032      0.542
 N1   C7 #8      N2    66   63   39    1     123.438      2.604      0.004      0.007      0.300
 N2   C7 #8      N1    39   63   66    1     123.438      2.604      0.037      0.073      0.300
 S1   C7 #8      N2    44   63   39    1     119.959      5.833     -0.011     -0.083      0.500
 N2   C7 #8      S1    39   63   44    1     119.959      5.833      0.037      0.163      0.300
 C1   S1 #9      C7    63   44   63    0      89.778      1.283      0.005      0.010      0.591
 C7   S1 #9      C1    63   44   63    0      89.778      1.283     -0.011     -0.021      0.591
 C7   N2 #10     C8    63   39   63    1     129.165      1.087      0.037      0.030      0.300
 C8   N2 #10     C7    63   39   63    1     129.165      1.087      0.026      0.021      0.300
 C7   N2 #10     N3    63   39   65    1     119.800      1.810      0.037      0.051      0.300
 N3   N2 #10     C7    65   39   63    1     119.800      1.810      0.025      0.034      0.300
 C8   N2 #10     N3    63   39   65    0     111.035     -1.052      0.026     -0.050      0.741
 N3   N2 #10     C8    65   39   63    0     111.035     -1.052      0.025     -0.033      0.506
 N2   C8 #11     C9    39   63   64    0     106.482     -0.773      0.026     -0.021      0.422
 C9   C8 #11     N2    64   63   39    0     106.482     -0.773      0.001     -0.001      0.409
 N2   C8 #11     C12   39   63    1    0     123.749      1.917      0.026      0.037      0.300
 C12  C8 #11     N2     1   63   39    0     123.749      1.917      0.013      0.019      0.300
 C9   C8 #11     C12   64   63    1    0     129.770     -1.608      0.001     -0.002      0.300
 C12  C8 #11     C9     1   63   64    0     129.770     -1.608      0.013     -0.016      0.300
 C8   C9 #12     C10   63   64   64    0     105.365     -2.874      0.001     -0.002      0.206
 C10  C9 #12     C8    64   64   63    0     105.365     -2.874     -0.011      0.002      0.030
 C8   C9 #12     H5    63   64    5    0     126.784      0.614      0.001      0.001      0.345
 H5   C9 #12     C8     5   64   63    0     126.784      0.614      0.001      0.000      0.086
 C10  C9 #12     H5    64   64    5    0     127.851      0.446     -0.011     -0.005      0.369
 H5   C9 #12     C10    5   64   64    0     127.851      0.446      0.001      0.000      0.085
 C9   C10 #13    N3    64   64   65    0     111.803     -1.767     -0.011      0.004      0.079
 N3   C10 #13    C9    65   64   64    0     111.803     -1.767      0.000      0.000      0.403
 C9   C10 #13    C11   64   64    1    0     128.089      0.028     -0.011      0.000      0.300
 C11  C10 #13    C9     1   64   64    0     128.089      0.028      0.014      0.000      0.300
 N3   C10 #13    C11   65   64    1    0     120.108     -0.532      0.000      0.000      0.300
 C11  C10 #13    N3     1   64   65    0     120.108     -0.532      0.014     -0.005      0.300
 N2   N3 #14     C10   39   65   64    0     105.314      3.764      0.025      0.123      0.528
 C10  N3 #14     N2    64   65   39    0     105.314      3.764      0.000      0.001      0.644
 C10  C11 #15    H6    64    1    5    0     110.532      0.075      0.014      0.001      0.300
 H6   C11 #15    C10    5    1   64    0     110.532      0.075      0.002      0.000      0.100
 C10  C11 #15    H7    64    1    5    0     110.536      0.079      0.014      0.001      0.300
 H7   C11 #15    C10    5    1   64    0     110.536      0.079      0.002      0.000      0.100
 C10  C11 #15    H8    64    1    5    0     111.145      0.688      0.014      0.007      0.300
 H8   C11 #15    C10    5    1   64    0     111.145      0.688      0.002      0.000      0.100
 H6   C11 #15    H7     5    1    5    0     108.493     -0.343      0.002      0.000      0.115
 H7   C11 #15    H6     5    1    5    0     108.493     -0.343      0.002      0.000      0.115
 H6   C11 #15    H8     5    1    5    0     108.015     -0.821      0.002      0.000      0.115
 H8   C11 #15    H6     5    1    5    0     108.015     -0.821      0.002      0.000      0.115
 H7   C11 #15    H8     5    1    5    0     108.019     -0.817      0.002      0.000      0.115
 H8   C11 #15    H7     5    1    5    0     108.019     -0.817      0.002      0.000      0.115
 C8   C12 #16    H9    63    1    5    0     110.987      0.520      0.013      0.005      0.300
 H9   C12 #16    C8     5    1   63    0     110.987      0.520      0.001      0.000      0.100
 C8   C12 #16    H10   63    1    5    0     110.636      0.169      0.013      0.002      0.300
 H10  C12 #16    C8     5    1   63    0     110.636      0.169      0.002      0.000      0.100
 C8   C12 #16    H11   63    1    5    0     110.987      0.520      0.013      0.005      0.300
 H11  C12 #16    C8     5    1   63    0     110.987      0.520      0.001      0.000      0.100
 H9   C12 #16    H10    5    1    5    0     107.463     -1.373      0.001     -0.001      0.115
 H10  C12 #16    H9     5    1    5    0     107.463     -1.373      0.002     -0.001      0.115
 H9   C12 #16    H11    5    1    5    0     109.176      0.340      0.001      0.000      0.115
 H11  C12 #16    H9     5    1    5    0     109.176      0.340      0.001      0.000      0.115
 H10  C12 #16    H11    5    1    5    0     107.459     -1.377      0.002     -0.001      0.115
 H11  C12 #16    H10    5    1    5    0     107.459     -1.377      0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5638


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   S1 #9         37 63 64 44         0.000       0.000      0.050
 C2   C1   S1   C6 #6         37 63 44 64         0.000       0.000      0.050
 C6   C1   S1   C2 #2         64 63 44 37         0.000       0.000      0.050
 C1   C2   C3   H1 #17        63 37 37  5         0.000       0.000      0.008
 C1   C2   H1   C3 #3         63 37  5 37         0.000       0.000      0.008
 C3   C2   H1   C1 #1         37 37  5 63         0.000       0.000      0.008
 C2   C3   C4   H2 #18        37 37 37  5         0.000       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37         0.000       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H3 #19        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #20        37 37 64  5         0.000       0.000      0.012
 C4   C5   H4   C6 #6         37 37  5 64         0.000       0.000      0.012
 C6   C5   H4   C4 #4         64 37  5 37         0.000       0.000      0.012
 C1   C6   C5   N1 #7         63 64 37 66         0.000       0.000      0.040
 C1   C6   N1   C5 #5         63 64 66 37         0.000       0.000      0.040
 C5   C6   N1   C1 #1         37 64 66 63         0.000       0.000      0.040
 N1   C7   S1   N2 #10        66 63 44 39         0.000       0.000      0.050
 N1   C7   N2   S1 #9         66 63 39 44         0.000       0.000      0.050
 S1   C7   N2   N1 #7         44 63 39 66         0.000       0.000      0.050
 C7   N2   C8   N3 #14        63 39 63 65         0.000       0.000      0.020
 C7   N2   N3   C8 #11        63 39 65 63         0.000       0.000      0.020
 C8   N2   N3   C7 #8         63 39 65 63         0.000       0.000      0.020
 N2   C8   C9   C12 #16       39 63 64  1         0.000       0.000      0.050
 N2   C8   C12  C9 #12        39 63  1 64         0.000       0.000      0.050
 C9   C8   C12  N2 #10        64 63  1 39         0.000       0.000      0.050
 C8   C9   C10  H5 #21        63 64 64  5         0.000       0.000      0.006
 C8   C9   H5   C10 #13       63 64  5 64         0.000       0.000      0.006
 C10  C9   H5   C8 #11        64 64  5 63         0.000       0.000      0.006
 C9   C10  N3   C11 #15       64 64 65  1         0.000       0.000      0.040
 C9   C10  C11  N3 #14        64 64  1 65         0.000       0.000      0.040
 N3   C10  C11  C9 #12        65 64  1 64         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       63  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H2       63  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       63  64  37  37     0       0.001     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H4       63  64  37   5     0     179.999     0.000   0.000   7.000   0.000
 C1   C6 #6      N1 #7      C7       63  64  66  63     0       0.004     0.000   0.000   7.000   0.000
 C1   S1 #9      C7 #8      N1       63  44  63  66     0       0.004     0.000   0.000   7.000   0.000
 C1   S1 #9      C7 #8      N2       63  44  63  39     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  63  64  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      N1       37  63  64  66     0     179.997     0.000   0.000   7.000   0.000
 C2   C1 #1      S1 #9      C7       37  63  44  63     0    -179.999     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H3       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  63  64     0       0.001     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      S1       37  37  63  44     0     179.998     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  64     0      -0.004     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H4       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      N1       37  37  64  66     0    -179.995     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H2       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C5   C6 #6      C1 #1      S1       37  64  63  44     0    -179.998     0.000   0.000   7.000   0.000
 C5   C6 #6      N1 #7      C7       37  64  66  63     0    -180.000     0.000   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C1 #1      S1 #9      C7       64  63  44  63     0      -0.002     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H3       64  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C6   N1 #7      C7 #8      S1       64  66  63  44     0      -0.005     0.000   0.000   7.000   0.000
 C6   N1 #7      C7 #8      N2       64  66  63  39     0     180.000     0.000   0.000   7.000   0.000
 N1   C6 #6      C1 #1      S1       66  64  63  44     0      -0.001     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      H4       66  64  37   5     0       0.002     0.000   0.000   7.000   0.000
 N1   C7 #8      N2 #10     C8       66  63  39  63     1      -0.002     0.000   0.000   6.000   0.000
 N1   C7 #8      N2 #10     N3       66  63  39  65     1     179.999     0.000   0.000   6.000   0.000
 C7   N2 #10     C8 #11     C9       63  39  63  64     0    -179.998     0.000   0.000   4.000   0.000
 C7   N2 #10     C8 #11     C12      63  39  63   1     0      -0.001     0.000   0.000   4.000   0.000
 C7   N2 #10     N3 #14     C10      63  39  65  64     0     179.999     0.000   0.000   4.000   0.000
 S1   C1 #1      C2 #2      H1       44  63  37   5     0      -0.003     0.000   0.000   7.000   0.000
 S1   C7 #8      N2 #10     C8       44  63  39  63     1    -179.997     0.000   0.000   6.000   0.000
 S1   C7 #8      N2 #10     N3       44  63  39  65     1       0.003     0.000   0.000   6.000   0.000
 N2   C8 #11     C9 #12     C10      39  63  64  64     0      -0.002     0.000   0.000   7.000   0.000
 N2   C8 #11     C9 #12     H5       39  63  64   5     0     179.998     0.000   0.000   7.000   0.000
 N2   C8 #11     C12 #16    H9       39  63   1   5     0      60.800     0.000   0.000   0.000   0.000
 N2   C8 #11     C12 #16    H10      39  63   1   5     0    -179.996     0.000   0.000   0.000   0.000
 N2   C8 #11     C12 #16    H11      39  63   1   5     0     -60.798     0.000   0.000   0.000   0.000
 N2   N3 #14     C10 #13    C9       39  65  64  64     0      -0.001     0.000   0.000   7.000   0.000
 N2   N3 #14     C10 #13    C11      39  65  64   1     0     179.998     0.000   0.000   7.000   0.000
 C8   N2 #10     N3 #14     C10      63  39  65  64     0       0.000     0.000   0.000   4.000   0.000
 C8   C9 #12     C10 #13    N3       63  64  64  65     0       0.002     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      63  64  64   1     0    -179.997     0.000   0.000   7.000   0.000
 C9   C8 #11     N2 #10     N3       64  63  39  65     0       0.002     0.000   0.000   4.000   0.000
 C9   C8 #11     C12 #16    H9       64  63   1   5     0    -119.204     0.000   0.000   0.000   0.000
 C9   C8 #11     C12 #16    H10      64  63   1   5     0       0.000     0.000   0.000   0.000   0.000
 C9   C8 #11     C12 #16    H11      64  63   1   5     0     119.198     0.000   0.000   0.000   0.000
 C9   C10 #13    C11 #15    H6       64  64   1   5     0    -119.933     0.000   0.000   0.000   0.000
 C9   C10 #13    C11 #15    H7       64  64   1   5     0     119.935     0.000   0.000   0.000   0.000
 C9   C10 #13    C11 #15    H8       64  64   1   5     0      -0.003     0.000   0.000   0.000   0.000
 C10  C9 #12     C8 #11     C12      64  64  63   1     0    -179.999     0.000   0.000   7.000   0.000
 N3   N2 #10     C8 #11     C12      65  39  63   1     0     179.998     0.000   0.000   4.000   0.000
 N3   C10 #13    C9 #12     H5       65  64  64   5     0    -179.998     0.000   0.000   7.000   0.000
 N3   C10 #13    C11 #15    H6       65  64   1   5     0      60.068     0.000   0.000   0.000   0.000
 N3   C10 #13    C11 #15    H7       65  64   1   5     0     -60.064     0.000   0.000   0.000   0.000
 N3   C10 #13    C11 #15    H8       65  64   1   5     0     179.998     0.000   0.000   0.000   0.000
 C11  C10 #13    C9 #12     H5        1  64  64   5     0       0.003     0.000   0.000   7.000   0.000
 C12  C8 #11     C9 #12     H5        1  63  64   5     0       0.002     0.000   0.000   7.000   0.000
 H1   C2 #2      C3 #3      H2        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H2   C3 #3      C4 #4      H3        5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H3   C4 #4      C5 #5      H4        5  37  37   5     0       0.005     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.510    19.065    43.098   -24.033    38.446     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.777    4.209    6.137   -1.928   -0.529  4.193  0.068 
 C5 #5      C2 #2       2.817    3.661    5.421   -1.760    1.954  4.193  0.068 
 C6 #6      C3 #3       2.805    3.817    5.625   -1.808   -2.973  4.193  0.068 
 N1 #7      C2 #2       3.668   -0.043    0.163   -0.206    5.681  3.955  0.063 
 N1 #7      C3 #3       4.186   -0.056    0.030   -0.087    6.647  3.955  0.063 
 N1 #7      C4 #4       3.738   -0.053    0.129   -0.182    5.576  3.955  0.063 
 C7 #8      C2 #2       3.819   -0.031    0.218   -0.249   -2.917  4.193  0.068 
 C7 #8      C3 #3       4.713   -0.048    0.015   -0.063   -3.159  4.193  0.068 
 C7 #8      C4 #4       4.616   -0.053    0.019   -0.072   -3.225  4.193  0.068 
 C7 #8      C5 #5       3.562    0.108    0.499   -0.392   -3.125  4.193  0.068 
 S1 #9      C3 #3       4.067   -0.117    0.259   -0.377    0.726  4.286  0.134 
 S1 #9      C4 #4       4.483   -0.124    0.075   -0.199    0.879  4.286  0.134 
 S1 #9      C5 #5       3.892   -0.055    0.446   -0.501    0.758  4.286  0.134 
 N2 #10     C1 #1       3.796   -0.047    0.178   -0.226    1.672  4.095  0.069 
 N2 #10     C6 #6       3.557    0.047    0.392   -0.345   10.129  4.095  0.069 
 C8 #11     C6 #6       4.364   -0.064    0.041   -0.104   -5.668  4.193  0.068 
 C8 #11     N1 #7       3.009    0.808    1.547   -0.739   15.260  3.955  0.063 
 C8 #11     S1 #9       4.045   -0.113    0.278   -0.390    1.613  4.286  0.134 
 C9 #12     N1 #7       4.317   -0.051    0.020   -0.071    6.448  3.955  0.063 
 C9 #12     C7 #8       3.597    0.078    0.446   -0.368   -3.094  4.193  0.068 
 C9 #12     S1 #9       4.850   -0.092    0.027   -0.119    0.813  4.286  0.134 
 C10 #13    N1 #7       4.541   -0.040    0.010   -0.051   -4.408  3.955  0.063 
 C10 #13    C7 #8       3.482    0.195    0.649   -0.454    2.297  4.193  0.068 
 C10 #13    S1 #9       4.275   -0.134    0.138   -0.272   -0.662  4.286  0.134 
 N3 #14     C1 #1       4.461   -0.053    0.020   -0.073   -2.081  4.055  0.068 
 N3 #14     C6 #6       4.584   -0.047    0.014   -0.061  -11.507  4.055  0.068 
 N3 #14     N1 #7       3.619   -0.066    0.117   -0.183   27.119  3.767  0.070 
 N3 #14     S1 #9       2.950    4.009    6.412   -2.403    4.694  4.162  0.130 
 C11 #15    N2 #10      3.563   -0.017    0.262   -0.279    8.055  3.961  0.070 
 C11 #15    C8 #11      3.667   -0.017    0.248   -0.265   -4.022  4.075  0.067 
 C12 #16    C6 #6       4.284   -0.061    0.035   -0.096    3.133  4.075  0.067 
 C12 #16    N1 #7       2.928    0.709    1.433   -0.724  -11.346  3.795  0.067 
 C12 #16    C7 #8       3.106    0.835    1.608   -0.773    4.292  4.075  0.067 
 C12 #16    S1 #9       4.804   -0.082    0.021   -0.103   -0.985  4.180  0.128 
 C12 #16    C10 #13     3.678   -0.021    0.239   -0.259    1.296  4.075  0.067 
 C12 #16    N3 #14      3.687   -0.058    0.149   -0.206   -8.479  3.914  0.070 
 H1 #17     C4 #4       3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H1 #17     C5 #5       3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H1 #17     C6 #6       3.433   -0.009    0.085   -0.094    2.437  3.793  0.025 
 H1 #17     S1 #9       3.077    0.375    0.809   -0.434   -0.956  3.929  0.044 
 H2 #18     C1 #1       3.395   -0.004    0.098   -0.101    0.434  3.793  0.025 
 H2 #18     C5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #18     C6 #6       3.894   -0.024    0.018   -0.041    2.870  3.793  0.025 
 H2 #18     H1 #17      2.490    0.049    0.185   -0.136    2.206  2.970  0.022 
 H3 #19     C1 #1       3.865   -0.024    0.019   -0.043    0.509  3.793  0.025 
 H3 #19     C2 #2       3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H3 #19     C6 #6       3.415   -0.006    0.091   -0.097    2.450  3.793  0.025 
 H3 #19     H2 #18      2.473    0.058    0.199   -0.142    2.221  2.970  0.022 
 H4 #20     C1 #1       3.399   -0.004    0.096   -0.100    0.433  3.793  0.025 
 H4 #20     C2 #2       3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H4 #20     C3 #3       3.407   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H4 #20     N1 #7       2.762    0.125    0.369   -0.243   -7.510  3.368  0.034 
 H4 #20     C7 #8       4.023   -0.022    0.011   -0.033    3.694  3.793  0.025 
 H4 #20     H3 #19      2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 H5 #21     N2 #10      3.270   -0.007    0.106   -0.113    7.265  3.633  0.028 
 H5 #21     N3 #14      3.312   -0.021    0.075   -0.096   -7.854  3.563  0.030 
 H5 #21     C11 #15     3.001    0.073    0.256   -0.183    2.216  3.599  0.028 
 H5 #21     C12 #16     2.988    0.081    0.269   -0.188    2.213  3.599  0.028 
 H6 #22     C9 #12      3.299    0.015    0.137   -0.122    0.000  3.793  0.025 
 H6 #22     N3 #14      2.763    0.290    0.599   -0.309    0.000  3.563  0.030 
 H7 #23     C9 #12      3.299    0.015    0.137   -0.122    0.000  3.793  0.025 
 H7 #23     N3 #14      2.763    0.290    0.599   -0.309    0.000  3.563  0.030 
 H8 #24     C8 #11      4.041   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H8 #24     C9 #12      2.746    0.593    0.989   -0.396    0.000  3.793  0.025 
 H8 #24     N3 #14      3.350   -0.024    0.065   -0.089    0.000  3.563  0.030 
 H8 #24     H5 #21      2.730   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H9 #25     C6 #6       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H9 #25     N1 #7       2.714    0.176    0.449   -0.273    0.000  3.368  0.034 
 H9 #25     C7 #8       3.130    0.081    0.252   -0.171    0.000  3.793  0.025 
 H9 #25     N2 #10      2.871    0.208    0.469   -0.262    0.000  3.633  0.028 
 H9 #25     C9 #12      3.291    0.018    0.141   -0.124    0.000  3.793  0.025 
 H10 #26    N2 #10      3.426   -0.024    0.060   -0.083    0.000  3.633  0.028 
 H10 #26    C9 #12      2.752    0.578    0.969   -0.391    0.000  3.793  0.025 
 H10 #26    H5 #21      2.726   -0.012    0.063   -0.075    0.000  2.970  0.022 
 H11 #27    C6 #6       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H11 #27    N1 #7       2.714    0.176    0.449   -0.273    0.000  3.368  0.034 
 H11 #27    C7 #8       3.130    0.081    0.252   -0.171    0.000  3.793  0.025 
 H11 #27    N2 #10      2.871    0.208    0.469   -0.262    0.000  3.633  0.028 
 H11 #27    C9 #12      3.291    0.018    0.142   -0.124    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BIYBIU10

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S          12
      PI PAIR ON SP2-N          11
 SUBRING  2 has  8 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C23 #1       37    C24 #2       37    C25 #3       37    C26 #4       37
 C27 #5       37    C28 #6       37    C29 #7       37    C30 #8       37
 C31 #9       37    C32 #10      37    N1 #11       40    S1 #12       15
 C21 #13      37    C22 #14      37    H25 #15       5    H26 #16       5
 H27 #17       5    H29 #18       5    H30 #19       5    H31 #20       5
 H10 #21      28    H1 #22        5    H2 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C23 #1      CB     C24 #2      CB     C25 #3      CB     C26 #4      CB  
 C27 #5      CB     C28 #6      CB     C29 #7      CB     C30 #8      CB  
 C31 #9      CB     C32 #10     CB     N1 #11      NC=C   S1 #12      S   
 C21 #13     CB     C22 #14     CB     H25 #15     HC     H26 #16     HC  
 H27 #17     HC     H29 #18     HC     H30 #19     HC     H31 #20     HC  
 H10 #21     HNCC   H1 #22      HC     H2 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C23 #1     0.100    C24 #2     0.102    C25 #3    -0.150    C26 #4    -0.150
 C27 #5    -0.150    C28 #6    -0.150    C29 #7    -0.150    C30 #8    -0.150
 C31 #9    -0.150    C32 #10   -0.150    N1 #11    -0.600    S1 #12    -0.203
 C21 #13    0.102    C22 #14    0.100    H25 #15    0.150    H26 #16    0.150
 H27 #17    0.150    H29 #18    0.150    H30 #19    0.150    H31 #20    0.150
 H10 #21    0.400    H1 #22     0.150    H2 #23     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C23 #1     0.000    C24 #2     0.000    C25 #3     0.000    C26 #4     0.000
 C27 #5     0.000    C28 #6     0.000    C29 #7     0.000    C30 #8     0.000
 C31 #9     0.000    C32 #10    0.000    N1 #11     0.000    S1 #12     0.000
 C21 #13    0.000    C22 #14    0.000    H25 #15    0.000    H26 #16    0.000
 H27 #17    0.000    H29 #18    0.000    H30 #19    0.000    H31 #20    0.000
 H10 #21    0.000    H1 #22     0.000    H2 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     51.30021
 
 Bond Stretching          3.33481
 Angle Bending            3.58234
 Out-of-Plane Bending    -0.02145
 Stretch-Bend            -0.31985
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           8.63402
     Total Torsion        8.63402
 Nonbonded
     vdW Repulsion       57.65341
     vdW Attraction     -26.42830
     Net vdW             31.22510
 Electrostatic            4.86524
 
     RMS gradient =  1.74E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C23 #1     C24 #2        37   37     0      1.405    1.374    0.031     0.365     5.573
 C23 #1     C28 #6        37   37     0      1.405    1.374    0.031     0.355     5.573
 C23 #1     N1 #11        37   40     0      1.406    1.398    0.008     0.030     6.168
 C24 #2     C25 #3        37   37     0      1.404    1.374    0.030     0.331     5.573
 C24 #2     S1 #12        37   15     0      1.785    1.765    0.020     0.100     3.565
 C25 #3     C26 #4        37   37     0      1.395    1.374    0.021     0.169     5.573
 C25 #3     H25 #15       37    5     0      1.088    1.084    0.004     0.005     5.306
 C26 #4     C27 #5        37   37     0      1.390    1.374    0.016     0.105     5.573
 C26 #4     H26 #16       37    5     0      1.087    1.084    0.003     0.003     5.306
 C27 #5     C28 #6        37   37     0      1.396    1.374    0.022     0.189     5.573
 C27 #5     H27 #17       37    5     0      1.087    1.084    0.003     0.003     5.306
 C28 #6     H1 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C29 #7     C30 #8        37   37     0      1.396    1.374    0.022     0.189     5.573
 C29 #7     C22 #14       37   37     0      1.405    1.374    0.031     0.354     5.573
 C29 #7     H29 #18       37    5     0      1.087    1.084    0.003     0.003     5.306
 C30 #8     C31 #9        37   37     0      1.390    1.374    0.016     0.105     5.573
 C30 #8     H30 #19       37    5     0      1.087    1.084    0.003     0.003     5.306
 C31 #9     C32 #10       37   37     0      1.395    1.374    0.021     0.167     5.573
 C31 #9     H31 #20       37    5     0      1.087    1.084    0.003     0.003     5.306
 C32 #10    C21 #13       37   37     0      1.404    1.374    0.030     0.330     5.573
 C32 #10    H2 #23        37    5     0      1.088    1.084    0.004     0.005     5.306
 N1 #11     C22 #14       40   37     0      1.406    1.398    0.008     0.030     6.168
 N1 #11     H10 #21       40   28     0      1.011    1.018   -0.007     0.022     6.576
 S1 #12     C21 #13       15   37     0      1.785    1.765    0.020     0.100     3.565
 C21 #13    C22 #14       37   37     0      1.405    1.374    0.031     0.364     5.573

      TOTAL BOND STRAIN ENERGY =     3.3348


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C24  C23 #1     C28   37   37   37    0     118.810    119.977     -1.167      0.020      0.669
 C24  C23 #1     N1    37   37   40    0     122.281    121.633      0.648      0.010      1.045
 C28  C23 #1     N1    37   37   40    0     118.798    121.633     -2.835      0.188      1.045
 C23  C24 #2     C25   37   37   37    0     119.741    119.977     -0.236      0.001      0.669
 C23  C24 #2     S1    37   37   15    0     122.823    121.037      1.786      0.052      0.755
 C25  C24 #2     S1    37   37   15    0     117.435    121.037     -3.602      0.220      0.755
 C24  C25 #3     C26   37   37   37    0     120.726    119.977      0.749      0.008      0.669
 C24  C25 #3     H25   37   37    5    0     120.270    120.571     -0.301      0.001      0.563
 C26  C25 #3     H25   37   37    5    0     119.003    120.571     -1.568      0.031      0.563
 C25  C26 #4     C27   37   37   37    0     119.768    119.977     -0.209      0.001      0.669
 C25  C26 #4     H26   37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C27  C26 #4     H26   37   37    5    0     120.228    120.571     -0.343      0.001      0.563
 C26  C27 #5     C28   37   37   37    0     119.879    119.977     -0.098      0.000      0.669
 C26  C27 #5     H27   37   37    5    0     120.089    120.571     -0.482      0.003      0.563
 C28  C27 #5     H27   37   37    5    0     120.030    120.571     -0.541      0.004      0.563
 C23  C28 #6     C27   37   37   37    0     121.053    119.977      1.076      0.017      0.669
 C23  C28 #6     H1    37   37    5    0     120.222    120.571     -0.349      0.002      0.563
 C27  C28 #6     H1    37   37    5    0     118.725    120.571     -1.846      0.043      0.563
 C30  C29 #7     C22   37   37   37    0     121.053    119.977      1.076      0.017      0.669
 C30  C29 #7     H29   37   37    5    0     118.722    120.571     -1.849      0.043      0.563
 C22  C29 #7     H29   37   37    5    0     120.225    120.571     -0.346      0.001      0.563
 C29  C30 #8     C31   37   37   37    0     119.877    119.977     -0.100      0.000      0.669
 C29  C30 #8     H30   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C31  C30 #8     H30   37   37    5    0     120.091    120.571     -0.480      0.003      0.563
 C30  C31 #9     C32   37   37   37    0     119.771    119.977     -0.206      0.001      0.669
 C30  C31 #9     H31   37   37    5    0     120.222    120.571     -0.349      0.002      0.563
 C32  C31 #9     H31   37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C31  C32 #10    C21   37   37   37    0     120.724    119.977      0.747      0.008      0.669
 C31  C32 #10    H2    37   37    5    0     119.008    120.571     -1.563      0.030      0.563
 C21  C32 #10    H2    37   37    5    0     120.267    120.571     -0.304      0.001      0.563
 C23  N1 #11     C22   37   40   37    0     126.583    119.018      7.565      1.193      1.004
 C23  N1 #11     H10   37   40   28    0     115.341    110.288      5.053      0.358      0.662
 C22  N1 #11     H10   37   40   28    0     115.339    110.288      5.051      0.357      0.662
 C24  S1 #12     C21   37   15   37    0     102.915     98.802      4.113      0.466      1.295
 C32  C21 #13    S1    37   37   15    0     117.437    121.037     -3.600      0.220      0.755
 C32  C21 #13    C22   37   37   37    0     119.745    119.977     -0.232      0.001      0.669
 S1   C21 #13    C22   15   37   37    0     122.818    121.037      1.781      0.052      0.755
 C29  C22 #14    N1    37   37   40    0     118.797    121.633     -2.836      0.188      1.045
 C29  C22 #14    C21   37   37   37    0     118.807    119.977     -1.170      0.020      0.669
 N1   C22 #14    C21   40   37   37    0     122.284    121.633      0.651      0.010      1.045

     TOTAL ANGLE STRAIN ENERGY =     3.5823


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C24  C23 #1     C28   37   37   37    0     118.810     -1.167      0.031      0.037     -0.411
 C28  C23 #1     C24   37   37   37    0     118.810     -1.167      0.031      0.037     -0.411
 C24  C23 #1     N1    37   37   40    0     122.281      0.648      0.031      0.022      0.429
 N1   C23 #1     C24   40   37   37    0     122.281      0.648      0.008      0.012      0.901
 C28  C23 #1     N1    37   37   40    0     118.798     -2.835      0.031     -0.094      0.429
 N1   C23 #1     C28   40   37   37    0     118.798     -2.835      0.008     -0.053      0.901
 C23  C24 #2     C25   37   37   37    0     119.741     -0.236      0.031      0.008     -0.411
 C25  C24 #2     C23   37   37   37    0     119.741     -0.236      0.030      0.007     -0.411
 C23  C24 #2     S1    37   37   15    0     122.823      1.786      0.031      0.036      0.259
 S1   C24 #2     C23   15   37   37    0     122.823      1.786      0.020      0.059      0.650
 C25  C24 #2     S1    37   37   15    0     117.435     -3.602      0.030     -0.069      0.259
 S1   C24 #2     C25   15   37   37    0     117.435     -3.602      0.020     -0.118      0.650
 C24  C25 #3     C26   37   37   37    0     120.726      0.749      0.030     -0.023     -0.411
 C26  C25 #3     C24   37   37   37    0     120.726      0.749      0.021     -0.016     -0.411
 C24  C25 #3     H25   37   37    5    0     120.270     -0.301      0.030     -0.006      0.250
 H25  C25 #3     C24    5   37   37    0     120.270     -0.301      0.004     -0.001      0.279
 C26  C25 #3     H25   37   37    5    0     119.003     -1.568      0.021     -0.021      0.250
 H25  C25 #3     C26    5   37   37    0     119.003     -1.568      0.004     -0.004      0.279
 C25  C26 #4     C27   37   37   37    0     119.768     -0.209      0.021      0.005     -0.411
 C27  C26 #4     C25   37   37   37    0     119.768     -0.209      0.016      0.004     -0.411
 C25  C26 #4     H26   37   37    5    0     120.003     -0.568      0.021     -0.007      0.250
 H26  C26 #4     C25    5   37   37    0     120.003     -0.568      0.003     -0.001      0.279
 C27  C26 #4     H26   37   37    5    0     120.228     -0.343      0.016     -0.004      0.250
 H26  C26 #4     C27    5   37   37    0     120.228     -0.343      0.003     -0.001      0.279
 C26  C27 #5     C28   37   37   37    0     119.879     -0.098      0.016      0.002     -0.411
 C28  C27 #5     C26   37   37   37    0     119.879     -0.098      0.022      0.002     -0.411
 C26  C27 #5     H27   37   37    5    0     120.089     -0.482      0.016     -0.005      0.250
 H27  C27 #5     C26    5   37   37    0     120.089     -0.482      0.003     -0.001      0.279
 C28  C27 #5     H27   37   37    5    0     120.030     -0.541      0.022     -0.008      0.250
 H27  C27 #5     C28    5   37   37    0     120.030     -0.541      0.003     -0.001      0.279
 C23  C28 #6     C27   37   37   37    0     121.053      1.076      0.031     -0.034     -0.411
 C27  C28 #6     C23   37   37   37    0     121.053      1.076      0.022     -0.025     -0.411
 C23  C28 #6     H1    37   37    5    0     120.222     -0.349      0.031     -0.007      0.250
 H1   C28 #6     C23    5   37   37    0     120.222     -0.349      0.003     -0.001      0.279
 C27  C28 #6     H1    37   37    5    0     118.725     -1.846      0.022     -0.026      0.250
 H1   C28 #6     C27    5   37   37    0     118.725     -1.846      0.003     -0.004      0.279
 C30  C29 #7     C22   37   37   37    0     121.053      1.076      0.022     -0.025     -0.411
 C22  C29 #7     C30   37   37   37    0     121.053      1.076      0.031     -0.034     -0.411
 C30  C29 #7     H29   37   37    5    0     118.722     -1.849      0.022     -0.026      0.250
 H29  C29 #7     C30    5   37   37    0     118.722     -1.849      0.003     -0.004      0.279
 C22  C29 #7     H29   37   37    5    0     120.225     -0.346      0.031     -0.007      0.250
 H29  C29 #7     C22    5   37   37    0     120.225     -0.346      0.003     -0.001      0.279
 C29  C30 #8     C31   37   37   37    0     119.877     -0.100      0.022      0.002     -0.411
 C31  C30 #8     C29   37   37   37    0     119.877     -0.100      0.016      0.002     -0.411
 C29  C30 #8     H30   37   37    5    0     120.031     -0.540      0.022     -0.008      0.250
 H30  C30 #8     C29    5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C31  C30 #8     H30   37   37    5    0     120.091     -0.480      0.016     -0.005      0.250
 H30  C30 #8     C31    5   37   37    0     120.091     -0.480      0.003     -0.001      0.279
 C30  C31 #9     C32   37   37   37    0     119.771     -0.206      0.016      0.003     -0.411
 C32  C31 #9     C30   37   37   37    0     119.771     -0.206      0.021      0.004     -0.411
 C30  C31 #9     H31   37   37    5    0     120.222     -0.349      0.016     -0.004      0.250
 H31  C31 #9     C30    5   37   37    0     120.222     -0.349      0.003     -0.001      0.279
 C32  C31 #9     H31   37   37    5    0     120.005     -0.566      0.021     -0.007      0.250
 H31  C31 #9     C32    5   37   37    0     120.005     -0.566      0.003     -0.001      0.279
 C31  C32 #10    C21   37   37   37    0     120.724      0.747      0.021     -0.016     -0.411
 C21  C32 #10    C31   37   37   37    0     120.724      0.747      0.030     -0.023     -0.411
 C31  C32 #10    H2    37   37    5    0     119.008     -1.563      0.021     -0.020      0.250
 H2   C32 #10    C31    5   37   37    0     119.008     -1.563      0.004     -0.004      0.279
 C21  C32 #10    H2    37   37    5    0     120.267     -0.304      0.030     -0.006      0.250
 H2   C32 #10    C21    5   37   37    0     120.267     -0.304      0.004     -0.001      0.279
 C23  N1 #11     C22   37   40   37    0     126.583      7.565      0.008      0.047      0.300
 C22  N1 #11     C23   37   40   37    0     126.583      7.565      0.008      0.047      0.300
 C23  N1 #11     H10   37   40   28    0     115.341      5.053      0.008      0.044      0.423
 H10  N1 #11     C23   28   40   37    0     115.341      5.053     -0.007     -0.016      0.186
 C22  N1 #11     H10   37   40   28    0     115.339      5.051      0.008      0.044      0.423
 H10  N1 #11     C22   28   40   37    0     115.339      5.051     -0.007     -0.016      0.186
 C24  S1 #12     C21   37   15   37    0     102.915      4.113      0.020      0.062      0.300
 C21  S1 #12     C24   37   15   37    0     102.915      4.113      0.020      0.063      0.300
 C32  C21 #13    S1    37   37   15    0     117.437     -3.600      0.030     -0.069      0.259
 S1   C21 #13    C32   15   37   37    0     117.437     -3.600      0.020     -0.119      0.650
 C32  C21 #13    C22   37   37   37    0     119.745     -0.232      0.030      0.007     -0.411
 C22  C21 #13    C32   37   37   37    0     119.745     -0.232      0.031      0.007     -0.411
 S1   C21 #13    C22   15   37   37    0     122.818      1.781      0.020      0.059      0.650
 C22  C21 #13    S1    37   37   15    0     122.818      1.781      0.031      0.036      0.259
 C29  C22 #14    N1    37   37   40    0     118.797     -2.836      0.031     -0.094      0.429
 N1   C22 #14    C29   40   37   37    0     118.797     -2.836      0.008     -0.053      0.901
 C29  C22 #14    C21   37   37   37    0     118.807     -1.170      0.031      0.037     -0.411
 C21  C22 #14    C29   37   37   37    0     118.807     -1.170      0.031      0.038     -0.411
 N1   C22 #14    C21   40   37   37    0     122.284      0.651      0.008      0.012      0.901
 C21  C22 #14    N1    37   37   40    0     122.284      0.651      0.031      0.022      0.429

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3199


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C24  C23  C28  N1 #11        37 37 37 40         3.282       0.011      0.046
 C24  C23  N1   C28 #6        37 37 40 37        -3.402       0.012      0.046
 C28  C23  N1   C24 #2        37 37 40 37         3.282       0.011      0.046
 C23  C24  C25  S1 #12        37 37 37 15         0.223       0.000      0.025
 C23  C24  S1   C25 #3        37 37 15 37        -0.230       0.000      0.025
 C25  C24  S1   C23 #1        37 37 15 37         0.218       0.000      0.025
 C24  C25  C26  H25 #15       37 37 37  5        -0.216       0.000      0.015
 C24  C25  H25  C26 #4        37 37  5 37         0.215       0.000      0.015
 C26  C25  H25  C24 #2        37 37  5 37        -0.212       0.000      0.015
 C25  C26  C27  H26 #16       37 37 37  5        -0.382       0.000      0.015
 C25  C26  H26  C27 #5        37 37  5 37         0.383       0.000      0.015
 C27  C26  H26  C25 #3        37 37  5 37        -0.384       0.000      0.015
 C26  C27  C28  H27 #17       37 37 37  5        -0.295       0.000      0.015
 C26  C27  H27  C28 #6        37 37  5 37         0.296       0.000      0.015
 C28  C27  H27  C26 #4        37 37  5 37        -0.296       0.000      0.015
 C23  C28  C27  H1 #22        37 37 37  5         0.116       0.000      0.015
 C23  C28  H1   C27 #5        37 37  5 37        -0.115       0.000      0.015
 C27  C28  H1   C23 #1        37 37  5 37         0.113       0.000      0.015
 C30  C29  C22  H29 #18       37 37 37  5         0.114       0.000      0.015
 C30  C29  H29  C22 #14       37 37  5 37        -0.111       0.000      0.015
 C22  C29  H29  C30 #8        37 37  5 37         0.113       0.000      0.015
 C29  C30  C31  H30 #19       37 37 37  5        -0.299       0.000      0.015
 C29  C30  H30  C31 #9        37 37  5 37         0.300       0.000      0.015
 C31  C30  H30  C29 #7        37 37  5 37        -0.300       0.000      0.015
 C30  C31  C32  H31 #20       37 37 37  5        -0.373       0.000      0.015
 C30  C31  H31  C32 #10       37 37  5 37         0.375       0.000      0.015
 C32  C31  H31  C30 #8        37 37  5 37        -0.374       0.000      0.015
 C31  C32  C21  H2 #23        37 37 37  5        -0.221       0.000      0.015
 C31  C32  H2   C21 #13       37 37  5 37         0.217       0.000      0.015
 C21  C32  H2   C31 #9        37 37  5 37        -0.220       0.000      0.015
 C23  N1   C22  H10 #21       37 40 37 28        17.776      -0.035     -0.005
 C23  N1   H10  C22 #14       37 40 28 37       -15.739      -0.027     -0.005
 C22  N1   H10  C23 #1        37 40 28 37        15.739      -0.027     -0.005
 C32  C21  S1   C22 #14       37 37 15 37        -0.217       0.000      0.025
 C32  C21  C22  S1 #12        37 37 37 15         0.222       0.000      0.025
 S1   C21  C22  C32 #10       15 37 37 37        -0.229       0.000      0.025
 C29  C22  N1   C21 #13       37 37 40 37        -3.280       0.011      0.046
 C29  C22  C21  N1 #11        37 37 37 40         3.281       0.011      0.046
 N1   C22  C21  C29 #7        40 37 37 37        -3.400       0.012      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0214


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C23  C24 #2     C25 #3     C26      37  37  37  37     0       0.720     0.001   0.000   7.000   0.000
 C23  C24 #2     C25 #3     H25      37  37  37   5     0    -179.530     0.000   0.000   7.000   0.000
 C23  C24 #2     S1 #12     C21      37  37  15  37     0       0.845     0.000   0.000   1.300   0.000
 C23  C28 #6     C27 #5     C26      37  37  37  37     0      -0.707     0.001   0.000   7.000   0.000
 C23  C28 #6     C27 #5     H27      37  37  37   5     0     179.634     0.000   0.000   7.000   0.000
 C23  N1 #11     C22 #14    C29      37  40  37  37     0    -177.293     0.009   0.000   4.000   0.000
 C23  N1 #11     C22 #14    C21      37  40  37  37     0       6.588     0.053   0.000   4.000   0.000
 C24  C23 #1     C28 #6     C27      37  37  37  37     0       1.716     0.006   0.000   7.000   0.000
 C24  C23 #1     C28 #6     H1       37  37  37   5     0    -178.150     0.007   0.000   7.000   0.000
 C24  C23 #1     N1 #11     C22      37  37  40  37     0      -6.589     0.053   0.000   4.000   0.000
 C24  C23 #1     N1 #11     H10      37  37  40  28     0    -166.846     0.528   0.715   2.628   3.355
 C24  C25 #3     C26 #4     C27      37  37  37  37     0       0.308     0.000   0.000   7.000   0.000
 C24  C25 #3     C26 #4     H26      37  37  37   5     0     179.867     0.000   0.000   7.000   0.000
 C24  S1 #12     C21 #13    C32      37  15  37  37     0     178.896     0.000   0.000   1.300   0.000
 C24  S1 #12     C21 #13    C22      37  15  37  37     0      -0.846     0.000   0.000   1.300   0.000
 C25  C24 #2     C23 #1     C28      37  37  37  37     0      -1.706     0.006   0.000   7.000   0.000
 C25  C24 #2     C23 #1     N1       37  37  37  40     0    -177.823     0.010   0.000   7.000   0.000
 C25  C24 #2     S1 #12     C21      37  37  15  37     0    -178.896     0.000   0.000   1.300   0.000
 C25  C26 #4     C27 #5     C28      37  37  37  37     0      -0.318     0.000   0.000   7.000   0.000
 C25  C26 #4     C27 #5     H27      37  37  37   5     0     179.341     0.001   0.000   7.000   0.000
 C26  C25 #3     C24 #2     S1       37  37  37  15     0    -179.531     0.000   0.000   7.000   0.000
 C26  C27 #5     C28 #6     H1       37  37  37   5     0     179.161     0.002   0.000   7.000   0.000
 C27  C26 #4     C25 #3     H25      37  37  37   5     0    -179.445     0.001   0.000   7.000   0.000
 C27  C28 #6     C23 #1     N1       37  37  37  40     0     177.970     0.009   0.000   7.000   0.000
 C28  C23 #1     C24 #2     S1       37  37  37  15     0     178.559     0.004   0.000   7.000   0.000
 C28  C23 #1     N1 #11     C22      37  37  40  37     0     177.293     0.009   0.000   4.000   0.000
 C28  C23 #1     N1 #11     H10      37  37  40  28     0      17.037     3.656   0.715   2.628   3.355
 C28  C27 #5     C26 #4     H26      37  37  37   5     0    -179.876     0.000   0.000   7.000   0.000
 C29  C30 #8     C31 #9     C32      37  37  37  37     0       0.314     0.000   0.000   7.000   0.000
 C29  C30 #8     C31 #9     H31      37  37  37   5     0     179.882     0.000   0.000   7.000   0.000
 C29  C22 #14    N1 #11     H10      37  37  40  28     0     -17.036     3.656   0.715   2.628   3.355
 C29  C22 #14    C21 #13    C32      37  37  37  37     0       1.705     0.006   0.000   7.000   0.000
 C29  C22 #14    C21 #13    S1       37  37  37  15     0    -178.559     0.004   0.000   7.000   0.000
 C30  C29 #7     C22 #14    N1       37  37  37  40     0    -177.971     0.009   0.000   7.000   0.000
 C30  C29 #7     C22 #14    C21      37  37  37  37     0      -1.715     0.006   0.000   7.000   0.000
 C30  C31 #9     C32 #10    C21      37  37  37  37     0      -0.304     0.000   0.000   7.000   0.000
 C30  C31 #9     C32 #10    H2       37  37  37   5     0     179.444     0.001   0.000   7.000   0.000
 C31  C30 #8     C29 #7     C22      37  37  37  37     0       0.709     0.001   0.000   7.000   0.000
 C31  C30 #8     C29 #7     H29      37  37  37   5     0    -179.161     0.002   0.000   7.000   0.000
 C31  C32 #10    C21 #13    S1       37  37  37  15     0     179.528     0.000   0.000   7.000   0.000
 C31  C32 #10    C21 #13    C22      37  37  37  37     0      -0.722     0.001   0.000   7.000   0.000
 C32  C31 #9     C30 #8     H30      37  37  37   5     0    -179.340     0.001   0.000   7.000   0.000
 C32  C21 #13    C22 #14    N1       37  37  37  40     0     177.823     0.010   0.000   7.000   0.000
 N1   C23 #1     C24 #2     S1       40  37  37  15     0       2.442     0.013   0.000   7.000   0.000
 N1   C23 #1     C28 #6     H1       40  37  37   5     0      -1.896     0.008   0.000   7.000   0.000
 N1   C22 #14    C29 #7     H29      40  37  37   5     0       1.897     0.008   0.000   7.000   0.000
 N1   C22 #14    C21 #13    S1       40  37  37  15     0      -2.441     0.013   0.000   7.000   0.000
 S1   C24 #2     C25 #3     H25      15  37  37   5     0       0.219     0.000   0.000   7.000   0.000
 S1   C21 #13    C32 #10    H2       15  37  37   5     0      -0.216     0.000   0.000   7.000   0.000
 C21  C32 #10    C31 #9     H31      37  37  37   5     0    -179.872     0.000   0.000   7.000   0.000
 C21  C22 #14    C29 #7     H29      37  37  37   5     0     178.153     0.007   0.000   7.000   0.000
 C21  C22 #14    N1 #11     H10      37  37  40  28     0     166.845     0.528   0.715   2.628   3.355
 C22  C29 #7     C30 #8     H30      37  37  37   5     0    -179.637     0.000   0.000   7.000   0.000
 C22  C21 #13    C32 #10    H2       37  37  37   5     0     179.533     0.000   0.000   7.000   0.000
 H25  C25 #3     C26 #4     H26       5  37  37   5     0       0.114     0.000   0.000   7.000   0.000
 H26  C26 #4     C27 #5     H27       5  37  37   5     0      -0.217     0.000   0.000   7.000   0.000
 H27  C27 #5     C28 #6     H1        5  37  37   5     0      -0.498     0.001   0.000   7.000   0.000
 H29  C29 #7     C30 #8     H30       5  37  37   5     0       0.493     0.001   0.000   7.000   0.000
 H30  C30 #8     C31 #9     H31       5  37  37   5     0       0.227     0.000   0.000   7.000   0.000
 H31  C31 #9     C32 #10    H2        5  37  37   5     0      -0.125     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.6340


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.090    31.225    57.653   -26.428     4.865     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C26 #4     C23 #1      2.813    3.711    5.486   -1.775   -1.305  4.193  0.068 
 C27 #5     C24 #2      2.802    3.856    5.676   -1.820   -1.329  4.193  0.068 
 C28 #6     C25 #3      2.779    4.189    6.110   -1.921    1.981  4.193  0.068 
 C29 #7     C23 #1      3.755   -0.010    0.268   -0.278   -0.982  4.193  0.068 
 C29 #7     C24 #2      4.396   -0.063    0.037   -0.099   -1.137  4.193  0.068 
 C29 #7     C28 #6      4.827   -0.043    0.011   -0.054    1.532  4.193  0.068 
 C32 #10    C23 #1      4.400   -0.062    0.036   -0.099   -1.119  4.193  0.068 
 C32 #10    C24 #2      4.114   -0.067    0.086   -0.154   -0.911  4.193  0.068 
 C32 #10    C29 #7      2.779    4.189    6.110   -1.922    1.981  4.193  0.068 
 N1 #11     C25 #3      3.732   -0.041    0.192   -0.233    5.926  4.055  0.068 
 N1 #11     C26 #4      4.218   -0.064    0.041   -0.105    7.002  4.055  0.068 
 N1 #11     C27 #5      3.708   -0.035    0.208   -0.243    5.965  4.055  0.068 
 N1 #11     C30 #8      3.708   -0.035    0.208   -0.243    5.965  4.055  0.068 
 N1 #11     C31 #9      4.218   -0.064    0.041   -0.105    7.002  4.055  0.068 
 N1 #11     C32 #10     3.732   -0.041    0.192   -0.233    5.926  4.055  0.068 
 S1 #12     C26 #4      4.048   -0.113    0.275   -0.388    1.851  4.286  0.134 
 S1 #12     C27 #5      4.586   -0.116    0.056   -0.172    2.181  4.286  0.134 
 S1 #12     C28 #6      4.094   -0.122    0.239   -0.361    1.830  4.286  0.134 
 S1 #12     C29 #7      4.093   -0.122    0.239   -0.361    1.830  4.286  0.134 
 S1 #12     C30 #8      4.586   -0.116    0.056   -0.172    2.181  4.286  0.134 
 S1 #12     C31 #9      4.048   -0.113    0.275   -0.388    1.851  4.286  0.134 
 S1 #12     N1 #11      3.140    1.877    3.492   -1.615    9.510  4.162  0.130 
 C21 #13    C23 #1      2.998    1.892    3.076   -1.184    0.829  4.193  0.068 
 C21 #13    C25 #3      4.114   -0.067    0.086   -0.154   -0.911  4.193  0.068 
 C21 #13    C28 #6      4.396   -0.063    0.037   -0.099   -1.137  4.193  0.068 
 C21 #13    C30 #8      2.802    3.857    5.678   -1.820   -1.329  4.193  0.068 
 C22 #14    C24 #2      2.998    1.892    3.077   -1.185    0.829  4.193  0.068 
 C22 #14    C25 #3      4.400   -0.062    0.036   -0.099   -1.119  4.193  0.068 
 C22 #14    C28 #6      3.755   -0.010    0.268   -0.278   -0.982  4.193  0.068 
 C22 #14    C31 #9      2.813    3.711    5.487   -1.776   -1.305  4.193  0.068 
 H25 #15    C23 #1      3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H25 #15    C27 #5      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H25 #15    C28 #6      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H25 #15    S1 #12      2.848    1.059    1.771   -0.712   -2.617  3.929  0.044 
 H26 #16    C23 #1      3.900   -0.024    0.017   -0.041    1.261  3.793  0.025 
 H26 #16    C24 #2      3.415   -0.006    0.091   -0.097    1.094  3.793  0.025 
 H26 #16    C28 #6      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H26 #16    H25 #15     2.466    0.062    0.206   -0.145    2.227  2.970  0.022 
 H27 #17    C23 #1      3.420   -0.007    0.089   -0.096    1.076  3.793  0.025 
 H27 #17    C24 #2      3.889   -0.024    0.018   -0.042    1.283  3.793  0.025 
 H27 #17    C25 #3      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H27 #17    H26 #16     2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H29 #18    C23 #1      4.051   -0.021    0.010   -0.032    1.215  3.793  0.025 
 H29 #18    C31 #9      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H29 #18    C32 #10     3.865   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H29 #18    N1 #11      2.646    0.527    0.935   -0.408   -8.315  3.563  0.030 
 H29 #18    C21 #13     3.409   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H30 #19    C32 #10     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H30 #19    C21 #13     3.889   -0.024    0.018   -0.042    1.283  3.793  0.025 
 H30 #19    C22 #14     3.420   -0.007    0.089   -0.096    1.076  3.793  0.025 
 H30 #19    H29 #18     2.463    0.064    0.210   -0.146    2.230  2.970  0.022 
 H31 #20    C29 #7      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H31 #20    C21 #13     3.415   -0.006    0.091   -0.097    1.094  3.793  0.025 
 H31 #20    C22 #14     3.900   -0.024    0.017   -0.041    1.261  3.793  0.025 
 H31 #20    H30 #19     2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H10 #21    C24 #2      3.327   -0.031    0.042   -0.073    2.995  3.403  0.031 
 H10 #21    C28 #6      2.555    0.481    0.882   -0.401   -5.736  3.403  0.031 
 H10 #21    C29 #7      2.555    0.481    0.882   -0.401   -5.736  3.403  0.031 
 H10 #21    C21 #13     3.327   -0.031    0.042   -0.073    2.995  3.403  0.031 
 H10 #21    H29 #18     2.355    0.041    0.169   -0.128    8.285  2.792  0.021 
 H1 #22     C24 #2      3.409   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H1 #22     C25 #3      3.865   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H1 #22     C26 #4      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H1 #22     N1 #11      2.646    0.527    0.935   -0.408   -8.315  3.563  0.030 
 H1 #22     C22 #14     4.051   -0.021    0.010   -0.032    1.215  3.793  0.025 
 H1 #22     H27 #17     2.463    0.064    0.210   -0.146    2.230  2.970  0.022 
 H1 #22     H10 #21     2.355    0.041    0.169   -0.128    8.285  2.792  0.021 
 H2 #23     C29 #7      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H2 #23     C30 #8      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H2 #23     S1 #12      2.848    1.059    1.771   -0.712   -2.617  3.929  0.044 
 H2 #23     C22 #14     3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H2 #23     H31 #20     2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BODKOU

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to  16
 DOMAIN  2 contains atoms  17 to  37

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          19
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C10 #1        1    S11 #2       15    C12 #3        3    S13 #4       15
 C14 #5        1    N15 #6        8    N16 #7        9    C17 #8        1
 H8 #9         5    H9 #10        5    H10 #11       5    H13 #12       5
 H14 #13       5    H15 #14       5    H1 #15        5    H2 #16       23
 N26 #17      66    C27 #18      63    S28 #19      44    C29 #20      63
 N30 #21      40    N18 #22      10    C19 #23       3    O20 #24       7
 C21 #25       3    N22 #26       9    O23 #27       6    H16 #28      28
 H17 #29      28    H18 #30       5    H19 #31       5    H20 #32       5
 H24 #33      28    H25 #34      28    C24 #35       1    C25 #36      64
 H3 #37        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C10 #1      CR     S11 #2      S      C12 #3      C=N    S13 #4      S   
 C14 #5      CR     N15 #6      NR     N16 #7      N=C    C17 #8      CR  
 H8 #9       HC     H9 #10      HC     H10 #11     HC     H13 #12     HC  
 H14 #13     HC     H15 #14     HC     H1 #15      HC     H2 #16      HNR 
 N26 #17     N5B    C27 #18     C5A    S28 #19     STHI   C29 #20     C5A 
 N30 #21     NC=N   N18 #22     NC=O   C19 #23     C=ON   O20 #24     O=CN
 C21 #25     C=N    N22 #26     N=C    O23 #27     OR     H16 #28     HNCO
 H17 #29     HNCO   H18 #30     HC     H19 #31     HC     H20 #32     HC  
 H24 #33     HNCN   H25 #34     HNCN   C24 #35     CR     C25 #36     C5B 
 H3 #37      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C10 #1     0.230    S11 #2    -0.371    C12 #3     0.732    S13 #4    -0.371
 C14 #5     0.500    N15 #6    -0.577    N16 #7    -0.503    C17 #8     0.000
 H8 #9      0.000    H9 #10     0.000    H10 #11    0.000    H13 #12    0.000
 H14 #13    0.000    H15 #14    0.000    H1 #15     0.000    H2 #16     0.360
 N26 #17   -0.565    C27 #18    0.462    S28 #19   -0.080    C29 #20   -0.110
 N30 #21   -0.884    N18 #22   -0.800    C19 #23    0.630    O20 #24   -0.570
 C21 #25    0.536    N22 #26   -0.513    O23 #27   -0.217    H16 #28    0.370
 H17 #29    0.370    H18 #30    0.000    H19 #31    0.000    H20 #32    0.000
 H24 #33    0.400    H25 #34    0.400    C24 #35    0.280    C25 #36    0.141
 H3 #37     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C10 #1     0.000    S11 #2     0.000    C12 #3     0.000    S13 #4     0.000
 C14 #5     0.000    N15 #6     0.000    N16 #7     0.000    C17 #8     0.000
 H8 #9      0.000    H9 #10     0.000    H10 #11    0.000    H13 #12    0.000
 H14 #13    0.000    H15 #14    0.000    H1 #15     0.000    H2 #16     0.000
 N26 #17    0.000    C27 #18    0.000    S28 #19    0.000    C29 #20    0.000
 N30 #21    0.000    N18 #22    0.000    C19 #23    0.000    O20 #24    0.000
 C21 #25    0.000    N22 #26    0.000    O23 #27    0.000    H16 #28    0.000
 H17 #29    0.000    H18 #30    0.000    H19 #31    0.000    H20 #32    0.000
 H24 #33    0.000    H25 #34    0.000    C24 #35    0.000    C25 #36    0.000
 H3 #37     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.36915
 
 Bond Stretching          1.93806
 Angle Bending           13.43365
 Out-of-Plane Bending    -2.23373
 Stretch-Bend             0.51680
 Bond Torsion
     Rotatable Bonds      2.25882
     Ring Bonds           5.73493
     Total Torsion        7.99376
 Nonbonded
     vdW Repulsion       36.25758
     vdW Attraction     -27.47100
     Net vdW              8.78659
 Electrostatic           -7.06597
 
     RMS gradient =  1.62E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C10 #1     S11 #2         1   15     0      1.803    1.805   -0.002     0.001     2.893
 C10 #1     H8 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #1     H9 #10         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #1     H10 #11        1    5     0      1.093    1.093    0.000     0.000     4.766
 S11 #2     C12 #3        15    3     0      1.732    1.748   -0.016     0.065     3.536
 C12 #3     S13 #4         3   15     0      1.742    1.748   -0.006     0.009     3.536
 C12 #3     N16 #7         3    9     0      1.301    1.290    0.011     0.089    10.077
 S13 #4     C14 #5        15    1     0      1.812    1.805    0.007     0.009     2.893
 C14 #5     N15 #6         1    8     0      1.464    1.451    0.013     0.059     5.084
 C14 #5     C17 #8         1    1     0      1.519    1.508    0.011     0.035     4.258
 C14 #5     H1 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 N15 #6     N16 #7         8    9     0      1.366    1.342    0.024     0.183     4.581
 N15 #6     H2 #16         8   23     0      1.022    1.019    0.003     0.004     6.490
 C17 #8     H13 #12        1    5     0      1.096    1.093    0.003     0.002     4.766
 C17 #8     H14 #13        1    5     0      1.096    1.093    0.003     0.003     4.766
 C17 #8     H15 #14        1    5     0      1.096    1.093    0.003     0.004     4.766
 N26 #17    C27 #18       66   63     0      1.307    1.313   -0.006     0.018     8.326
 N26 #17    C25 #36       66   64     0      1.398    1.369    0.029     0.259     4.456
 C27 #18    S28 #19       63   44     0      1.713    1.717   -0.004     0.004     3.589
 C27 #18    N30 #21       63   40     0      1.343    1.348   -0.005     0.013     6.733
 S28 #19    C29 #20       44   63     0      1.713    1.717   -0.004     0.004     3.589
 C29 #20    C25 #36       63   64     0      1.385    1.377    0.008     0.030     7.118
 C29 #20    H3 #37        63    5     0      1.081    1.080    0.001     0.001     5.531
 N30 #21    H24 #33       40   28     0      1.014    1.018   -0.004     0.007     6.576
 N30 #21    H25 #34       40   28     0      1.012    1.018   -0.006     0.016     6.576
 N18 #22    C19 #23       10    3     0      1.371    1.369    0.002     0.002     5.829
 N18 #22    H16 #28       10   28     0      1.014    1.015   -0.001     0.001     6.663
 N18 #22    H17 #29       10   28     0      1.023    1.015    0.008     0.029     6.663
 C19 #23    O20 #24        3    7     0      1.221    1.222   -0.001     0.001    12.950
 C19 #23    C21 #25        3    3     1      1.529    1.489    0.040     0.473     4.418
 C21 #25    N22 #26        3    9     0      1.306    1.290    0.016     0.174    10.077
 C21 #25    C25 #36        3   64     1      1.465    1.431    0.034     0.409     5.288
 N22 #26    O23 #27        9    6     0      1.403    1.395    0.008     0.021     4.491
 O23 #27    C24 #35        6    1     0      1.424    1.418    0.006     0.012     5.047
 H18 #30    C24 #35        5    1     0      1.094    1.093    0.001     0.001     4.766
 H19 #31    C24 #35        5    1     0      1.094    1.093    0.001     0.001     4.766
 H20 #32    C24 #35        5    1     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.9381


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S11  C10 #1     H8    15    1    5    0     110.845    109.609      1.236      0.019      0.576
 S11  C10 #1     H9    15    1    5    0     110.809    109.609      1.200      0.018      0.576
 S11  C10 #1     H10   15    1    5    0     109.136    109.609     -0.473      0.003      0.576
 H8   C10 #1     H9     5    1    5    0     109.464    108.836      0.628      0.004      0.516
 H8   C10 #1     H10    5    1    5    0     108.295    108.836     -0.541      0.003      0.516
 H9   C10 #1     H10    5    1    5    0     108.216    108.836     -0.620      0.004      0.516
 C10  S11 #2     C12    1   15    3    0      99.919     97.326      2.593      0.192      1.325
 S11  C12 #3     S13   15    3   15    0     118.177    115.620      2.557      0.156      1.109
 S11  C12 #3     N16   15    3    9    0     124.132    119.679      4.453      0.436      1.036
 S13  C12 #3     N16   15    3    9    0     117.632    119.679     -2.047      0.096      1.036
 C12  S13 #4     C14    3   15    1    0      88.515     97.326     -8.811      2.394      1.325
 S13  C14 #5     N15   15    1    8    0     105.414    112.356     -6.942      1.240      1.120
 S13  C14 #5     C17   15    1    1    0     111.352    107.397      3.955      0.248      0.743
 S13  C14 #5     H1    15    1    5    0     108.366    109.609     -1.243      0.020      0.576
 N15  C14 #5     C17    8    1    1    0     110.718    108.290      2.428      0.099      0.777
 N15  C14 #5     H1     8    1    5    0     109.978    110.297     -0.319      0.001      0.653
 C17  C14 #5     H1     1    1    5    0     110.851    110.549      0.302      0.001      0.636
 C14  N15 #6     N16    1    8    9    0     115.508    114.240      1.268      0.041      1.182
 C14  N15 #6     H2     1    8   23    0     111.377    109.062      2.315      0.088      0.763
 N16  N15 #6     H2     9    8   23    0     112.118    108.864      3.254      0.189      0.832
 C12  N16 #7     N15    3    9    8    0     111.013    108.822      2.191      0.144      1.386
 C14  C17 #8     H13    1    1    5    0     111.071    110.549      0.522      0.004      0.636
 C14  C17 #8     H14    1    1    5    0     110.573    110.549      0.024      0.000      0.636
 C14  C17 #8     H15    1    1    5    0     112.147    110.549      1.598      0.035      0.636
 H13  C17 #8     H14    5    1    5    0     107.366    108.836     -1.470      0.025      0.516
 H13  C17 #8     H15    5    1    5    0     108.029    108.836     -0.807      0.007      0.516
 H14  C17 #8     H15    5    1    5    0     107.456    108.836     -1.380      0.022      0.516
 C27  N26 #17    C25   63   66   64    0     110.866    103.779      7.087      1.262      1.206
 N26  C27 #18    S28   66   63   44    0     115.408    114.516      0.892      0.015      0.854
 N26  C27 #18    N30   66   63   40    0     123.031    130.926     -7.895      1.355      0.940
 S28  C27 #18    N30   44   63   40    0     121.551    125.881     -4.330      0.399      0.943
 C27  S28 #19    C29   63   44   63    0      89.713     88.495      1.218      0.063      1.962
 S28  C29 #20    C25   44   63   64    0     110.494    108.480      2.014      0.075      0.853
 S28  C29 #20    H3    44   63    5    0     120.496    126.141     -5.645      0.285      0.393
 C25  C29 #20    H3    64   63    5    0     129.008    131.721     -2.713      0.095      0.577
 C27  N30 #21    H24   63   40   28    0     114.667    116.188     -1.521      0.034      0.670
 C27  N30 #21    H25   63   40   28    0     117.376    116.188      1.188      0.021      0.670
 H24  N30 #21    H25   28   40   28    0     113.918    109.160      4.758      0.269      0.560
 C19  N18 #22    H16    3   10   28    0     116.271    120.277     -4.006      0.208      0.575
 C19  N18 #22    H17    3   10   28    0     114.842    120.277     -5.435      0.386      0.575
 H16  N18 #22    H17   28   10   28    0     115.017    115.630     -0.613      0.004      0.435
 N18  C19 #23    O20   10    3    7    0     123.638    127.152     -3.514      0.252      0.907
 N18  C19 #23    C21   10    3    3    1     115.117    110.421      4.696      0.528      1.129
 O20  C19 #23    C21    7    3    3    1     121.231    117.024      4.207      0.346      0.919
 C19  C21 #25    N22    3    3    9    1     122.137    115.704      6.433      0.910      1.050
 C19  C21 #25    C25    3    3   64    2     120.001    118.840      1.161      0.026      0.880
 N22  C21 #25    C25    9    3   64    1     117.849    117.060      0.789      0.014      1.053
 C21  N22 #26    O23    3    9    6    0     112.622    106.872      5.750      1.098      1.579
 N22  O23 #27    C24    9    6    1    0     108.155    106.496      1.659      0.097      1.628
 O23  C24 #35    H18    6    1    5    0     110.246    108.577      1.669      0.047      0.781
 O23  C24 #35    H19    6    1    5    0     110.247    108.577      1.671      0.047      0.781
 O23  C24 #35    H20    6    1    5    0     108.358    108.577     -0.219      0.001      0.781
 H18  C24 #35    H19    5    1    5    0     110.261    108.836      1.425      0.023      0.516
 H18  C24 #35    H20    5    1    5    0     108.852    108.836      0.016      0.000      0.516
 H19  C24 #35    H20    5    1    5    0     108.827    108.836     -0.009      0.000      0.516
 N26  C25 #36    C29   66   64   63    0     113.505    111.621      1.884      0.080      1.038
 N26  C25 #36    C21   66   64    3    1     121.459    121.821     -0.362      0.003      0.949
 C29  C25 #36    C21   63   64    3    1     125.033    124.890      0.143      0.000      0.828

     TOTAL ANGLE STRAIN ENERGY =    13.4337


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S11  C10 #1     H8    15    1    5    0     110.845      1.236     -0.002     -0.002      0.255
 H8   C10 #1     S11    5    1   15    0     110.845      1.236      0.000      0.000      0.018
 S11  C10 #1     H9    15    1    5    0     110.809      1.200     -0.002     -0.002      0.255
 H9   C10 #1     S11    5    1   15    0     110.809      1.200      0.000      0.000      0.018
 S11  C10 #1     H10   15    1    5    0     109.136     -0.473     -0.002      0.001      0.255
 H10  C10 #1     S11    5    1   15    0     109.136     -0.473      0.000      0.000      0.018
 H8   C10 #1     H9     5    1    5    0     109.464      0.628      0.000      0.000      0.115
 H9   C10 #1     H8     5    1    5    0     109.464      0.628      0.000      0.000      0.115
 H8   C10 #1     H10    5    1    5    0     108.295     -0.541      0.000      0.000      0.115
 H10  C10 #1     H8     5    1    5    0     108.295     -0.541      0.000      0.000      0.115
 H9   C10 #1     H10    5    1    5    0     108.216     -0.620      0.000      0.000      0.115
 H10  C10 #1     H9     5    1    5    0     108.216     -0.620      0.000      0.000      0.115
 C10  S11 #2     C12    1   15    3    0      99.919      2.593     -0.002     -0.004      0.300
 C12  S11 #2     C10    3   15    1    0      99.919      2.593     -0.016     -0.031      0.300
 S11  C12 #3     S13   15    3   15    0     118.177      2.557     -0.016     -0.050      0.500
 S13  C12 #3     S11   15    3   15    0     118.177      2.557     -0.006     -0.019      0.500
 S11  C12 #3     N16   15    3    9    0     124.132      4.453     -0.016     -0.088      0.500
 N16  C12 #3     S11    9    3   15    0     124.132      4.453      0.011      0.038      0.300
 S13  C12 #3     N16   15    3    9    0     117.632     -2.047     -0.006      0.015      0.500
 N16  C12 #3     S13    9    3   15    0     117.632     -2.047      0.011     -0.017      0.300
 C12  S13 #4     C14    3   15    1    0      88.515     -8.811     -0.006      0.038      0.300
 C14  S13 #4     C12    1   15    3    0      88.515     -8.811      0.007     -0.044      0.300
 S13  C14 #5     N15   15    1    8    0     105.414     -6.942      0.007     -0.057      0.500
 N15  C14 #5     S13    8    1   15    0     105.414     -6.942      0.013     -0.067      0.300
 S13  C14 #5     C17   15    1    1    0     111.352      3.955      0.007      0.014      0.217
 C17  C14 #5     S13    1    1   15    0     111.352      3.955      0.011      0.015      0.139
 S13  C14 #5     H1    15    1    5    0     108.366     -1.243      0.007     -0.005      0.255
 H1   C14 #5     S13    5    1   15    0     108.366     -1.243      0.002      0.000      0.018
 N15  C14 #5     C17    8    1    1    0     110.718      2.428      0.013      0.022      0.282
 C17  C14 #5     N15    1    1    8    0     110.718      2.428      0.011      0.009      0.136
 N15  C14 #5     H1     8    1    5    0     109.978     -0.319      0.013     -0.004      0.358
 H1   C14 #5     N15    5    1    8    0     109.978     -0.319      0.002      0.000      0.027
 C17  C14 #5     H1     1    1    5    0     110.851      0.302      0.011      0.002      0.227
 H1   C14 #5     C17    5    1    1    0     110.851      0.302      0.002      0.000      0.070
 C14  N15 #6     N16    1    8    9    0     115.508      1.268      0.013      0.012      0.300
 N16  N15 #6     C14    9    8    1    0     115.508      1.268      0.024      0.023      0.300
 C14  N15 #6     H2     1    8   23    0     111.377      2.315      0.013      0.023      0.309
 H2   N15 #6     C14   23    8    1    0     111.377      2.315      0.003      0.002      0.135
 N16  N15 #6     H2     9    8   23    0     112.118      3.254      0.024      0.059      0.300
 H2   N15 #6     N16   23    8    9    0     112.118      3.254      0.003      0.002      0.100
 C12  N16 #7     N15    3    9    8    0     111.013      2.191      0.011      0.019      0.300
 N15  N16 #7     C12    8    9    3    0     111.013      2.191      0.024      0.040      0.300
 C14  C17 #8     H13    1    1    5    0     111.071      0.522      0.011      0.003      0.227
 H13  C17 #8     C14    5    1    1    0     111.071      0.522      0.003      0.000      0.070
 C14  C17 #8     H14    1    1    5    0     110.573      0.024      0.011      0.000      0.227
 H14  C17 #8     C14    5    1    1    0     110.573      0.024      0.003      0.000      0.070
 C14  C17 #8     H15    1    1    5    0     112.147      1.598      0.011      0.010      0.227
 H15  C17 #8     C14    5    1    1    0     112.147      1.598      0.003      0.001      0.070
 H13  C17 #8     H14    5    1    5    0     107.366     -1.470      0.003     -0.001      0.115
 H14  C17 #8     H13    5    1    5    0     107.366     -1.470      0.003     -0.001      0.115
 H13  C17 #8     H15    5    1    5    0     108.029     -0.807      0.003     -0.001      0.115
 H15  C17 #8     H13    5    1    5    0     108.029     -0.807      0.003     -0.001      0.115
 H14  C17 #8     H15    5    1    5    0     107.456     -1.380      0.003     -0.001      0.115
 H15  C17 #8     H14    5    1    5    0     107.456     -1.380      0.003     -0.001      0.115
 C27  N26 #17    C25   63   66   64    0     110.866      7.087     -0.006     -0.021      0.213
 C25  N26 #17    C27   64   66   63    0     110.866      7.087      0.029     -0.090     -0.173
 N26  C27 #18    S28   66   63   44    0     115.408      0.892     -0.006     -0.005      0.365
 S28  C27 #18    N26   44   63   66    0     115.408      0.892     -0.004     -0.005      0.542
 N26  C27 #18    N30   66   63   40    0     123.031     -7.895     -0.006      0.033      0.300
 N30  C27 #18    N26   40   63   66    0     123.031     -7.895     -0.005      0.031      0.300
 S28  C27 #18    N30   44   63   40    0     121.551     -4.330     -0.004      0.021      0.500
 N30  C27 #18    S28   40   63   44    0     121.551     -4.330     -0.005      0.017      0.300
 C27  S28 #19    C29   63   44   63    0      89.713      1.218     -0.004     -0.007      0.591
 C29  S28 #19    C27   63   44   63    0      89.713      1.218     -0.004     -0.007      0.591
 S28  C29 #20    C25   44   63   64    0     110.494      2.014     -0.004     -0.011      0.581
 C25  C29 #20    S28   64   63   44    0     110.494      2.014      0.008      0.017      0.426
 S28  C29 #20    H3    44   63    5    0     120.496     -5.645     -0.004      0.024      0.446
 H3   C29 #20    S28    5   63   44    0     120.496     -5.645      0.001      0.000     -0.015
 C25  C29 #20    H3    64   63    5    0     129.008     -2.713      0.008     -0.019      0.370
 H3   C29 #20    C25    5   63   64    0     129.008     -2.713      0.001     -0.001      0.055
 C27  N30 #21    H24   63   40   28    0     114.667     -1.521     -0.005      0.006      0.300
 H24  N30 #21    C27   28   40   63    0     114.667     -1.521     -0.004      0.001      0.100
 C27  N30 #21    H25   63   40   28    0     117.376      1.188     -0.005     -0.005      0.300
 H25  N30 #21    C27   28   40   63    0     117.376      1.188     -0.006     -0.002      0.100
 H24  N30 #21    H25   28   40   28    0     113.918      4.758     -0.004     -0.004      0.094
 H25  N30 #21    H24   28   40   28    0     113.918      4.758     -0.006     -0.007      0.094
 C19  N18 #22    H16    3   10   28    0     116.271     -4.006      0.002     -0.003      0.137
 H16  N18 #22    C19   28   10    3    0     116.271     -4.006     -0.001      0.001      0.066
 C19  N18 #22    H17    3   10   28    0     114.842     -5.435      0.002     -0.005      0.137
 H17  N18 #22    C19   28   10    3    0     114.842     -5.435      0.008     -0.007      0.066
 H16  N18 #22    H17   28   10   28    0     115.017     -0.613     -0.001      0.000      0.081
 H17  N18 #22    H16   28   10   28    0     115.017     -0.613      0.008     -0.001      0.081
 N18  C19 #23    O20   10    3    7    0     123.638     -3.514      0.002     -0.008      0.353
 O20  C19 #23    N18    7    3   10    0     123.638     -3.514     -0.001      0.007      0.771
 N18  C19 #23    C21   10    3    3    1     115.117      4.696      0.002      0.009      0.300
 C21  C19 #23    N18    3    3   10    1     115.117      4.696      0.040      0.142      0.300
 O20  C19 #23    C21    7    3    3    1     121.231      4.207     -0.001     -0.010      0.866
 C21  C19 #23    O20    3    3    7    1     121.231      4.207      0.040     -0.039     -0.093
 C19  C21 #25    N22    3    3    9    1     122.137      6.433      0.040      0.195      0.300
 N22  C21 #25    C19    9    3    3    1     122.137      6.433      0.016      0.076      0.300
 C19  C21 #25    C25    3    3   64    3     120.001      1.161      0.040      0.035      0.300
 C25  C21 #25    C19   64    3    3    3     120.001      1.161      0.034      0.030      0.300
 N22  C21 #25    C25    9    3   64    2     117.849      0.789      0.016      0.009      0.300
 C25  C21 #25    N22   64    3    9    2     117.849      0.789      0.034      0.020      0.300
 C21  N22 #26    O23    3    9    6    0     112.622      5.750      0.016      0.068      0.300
 O23  N22 #26    C21    6    9    3    0     112.622      5.750      0.008      0.035      0.300
 N22  O23 #27    C24    9    6    1    0     108.155      1.659      0.008      0.010      0.300
 C24  O23 #27    N22    1    6    9    0     108.155      1.659      0.006      0.007      0.300
 O23  C24 #35    H18    6    1    5    0     110.246      1.669      0.006      0.011      0.436
 H18  C24 #35    O23    5    1    6    0     110.246      1.669      0.001      0.000      0.013
 O23  C24 #35    H19    6    1    5    0     110.247      1.671      0.006      0.011      0.436
 H19  C24 #35    O23    5    1    6    0     110.247      1.671      0.001      0.000      0.013
 O23  C24 #35    H20    6    1    5    0     108.358     -0.219      0.006     -0.001      0.436
 H20  C24 #35    O23    5    1    6    0     108.358     -0.219      0.000      0.000      0.013
 H18  C24 #35    H19    5    1    5    0     110.261      1.425      0.001      0.001      0.115
 H19  C24 #35    H18    5    1    5    0     110.261      1.425      0.001      0.001      0.115
 H18  C24 #35    H20    5    1    5    0     108.852      0.016      0.001      0.000      0.115
 H20  C24 #35    H18    5    1    5    0     108.852      0.016      0.000      0.000      0.115
 H19  C24 #35    H20    5    1    5    0     108.827     -0.009      0.001      0.000      0.115
 H20  C24 #35    H19    5    1    5    0     108.827     -0.009      0.000      0.000      0.115
 N26  C25 #36    C29   66   64   63    0     113.505      1.884      0.029      0.011      0.078
 C29  C25 #36    N26   63   64   66    0     113.505      1.884      0.008      0.006      0.171
 N26  C25 #36    C21   66   64    3    1     121.459     -0.362      0.029     -0.008      0.300
 C21  C25 #36    N26    3   64   66    1     121.459     -0.362      0.034     -0.009      0.300
 C29  C25 #36    C21   63   64    3    1     125.033      0.143      0.008      0.001      0.300
 C21  C25 #36    C29    3   64   63    1     125.033      0.143      0.034      0.004      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5168


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S11  C12  S13  N16 #7        15  3 15  9        -2.359       0.016      0.130
 S11  C12  N16  S13 #4        15  3  9 15         2.512       0.018      0.130
 S13  C12  N16  S11 #2        15  3  9 15        -2.347       0.016      0.130
 C14  N15  N16  H2 #16         1  8  9 23        46.017       0.000      0.000
 C14  N15  H2   N16 #7         1  8 23  9       -44.218       0.000      0.000
 N16  N15  H2   C14 #5         9  8 23  1        44.507       0.000      0.000
 N26  C27  S28  N30 #21       66 63 44 40         0.957       0.001      0.050
 N26  C27  N30  S28 #19       66 63 40 44        -1.031       0.001      0.050
 S28  C27  N30  N26 #17       44 63 40 66         1.015       0.001      0.050
 S28  C29  C25  H3 #37        44 63 64  5        -0.492       0.000      0.014
 S28  C29  H3   C25 #36       44 63  5 64         0.535       0.000      0.014
 C25  C29  H3   S28 #19       64 63  5 44        -0.593       0.000      0.014
 C27  N30  H24  H25 #34       63 40 28 28       -36.659      -0.206     -0.007
 C27  N30  H25  H24 #33       63 40 28 28        37.662      -0.218     -0.007
 H24  N30  H25  C27 #18       28 40 28 63       -36.409      -0.203     -0.007
 C19  N18  H16  H17 #29        3 10 28 28       -37.019      -0.571     -0.019
 C19  N18  H17  H16 #28        3 10 28 28        36.509      -0.555     -0.019
 H16  N18  H17  C19 #23       28 10 28  3       -36.569      -0.557     -0.019
 N18  C19  O20  C21 #25       10  3  7  3         1.229       0.004      0.130
 N18  C19  C21  O20 #24       10  3  3  7        -1.130       0.004      0.130
 O20  C19  C21  N18 #22        7  3  3 10         1.197       0.004      0.130
 C19  C21  N22  C25 #36        3  3  9 64        -1.153       0.004      0.130
 C19  C21  C25  N22 #26        3  3 64  9         1.127       0.004      0.130
 N22  C21  C25  C19 #23        9  3 64  3        -1.104       0.003      0.130
 N26  C25  C29  C21 #25       66 64 63  3        -0.437       0.000      0.040
 N26  C25  C21  C29 #20       66 64  3 63         0.470       0.000      0.040
 C29  C25  C21  N26 #17       63 64  3 66        -0.490       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.2337


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C10  S11 #2     C12 #3     S13       1  15   3  15     0     157.606     0.207   0.000   1.423   0.000
 C10  S11 #2     C12 #3     N16       1  15   3   9     0     -25.244     0.259   0.000   1.423   0.000
 S11  C12 #3     S13 #4     C14      15   3  15   1     0     172.689     0.023   0.000   1.423   0.000
 S11  C12 #3     N16 #7     N15      15   3   9   8     0     179.443     0.002   0.000  16.000   0.000
 C12  S11 #2     C10 #1     H8        3  15   1   5     0     -57.420     0.002   0.000   0.000   0.400
 C12  S11 #2     C10 #1     H9        3  15   1   5     0      64.326     0.005   0.000   0.000   0.400
 C12  S11 #2     C10 #1     H10       3  15   1   5     0    -176.607     0.003   0.000   0.000   0.400
 C12  S13 #4     C14 #5     N15       3  15   1   8     5      10.273     0.312   0.000   0.000   0.336
 C12  S13 #4     C14 #5     C17       3  15   1   1     0     130.393     0.371   0.000   0.000   0.400
 C12  S13 #4     C14 #5     H1        3  15   1   5     0    -107.435     0.358   0.000   0.000   0.400
 C12  N16 #7     N15 #6     C14       3   9   8   1     5      12.455     0.167   0.000   3.600   0.000
 C12  N16 #7     N15 #6     H2        3   9   8  23     0     141.496     1.395   0.000   3.600   0.000
 S13  C12 #3     N16 #7     N15      15   3   9   8     0      -3.393     0.056   0.000  16.000   0.000
 S13  C14 #5     N15 #6     N16      15   1   8   9     5     -15.089     0.253   0.000   0.000   0.297
 S13  C14 #5     N15 #6     H2       15   1   8  23     0    -144.492     0.220   0.000  -0.300   0.500
 S13  C14 #5     C17 #8     H13      15   1   1   5     0      62.444     0.330   1.142  -0.644   0.367
 S13  C14 #5     C17 #8     H14      15   1   1   5     0    -178.461     0.000   1.142  -0.644   0.367
 S13  C14 #5     C17 #8     H15      15   1   1   5     0     -58.547     0.401   1.142  -0.644   0.367
 C14  S13 #4     C12 #3     N16       1  15   3   9     5      -4.649     0.009   0.000   1.423   0.000
 N15  C14 #5     C17 #8     H13       8   1   1   5     0     179.379     0.000  -0.744  -1.235   0.337
 N15  C14 #5     C17 #8     H14       8   1   1   5     0     -61.526    -1.503  -0.744  -1.235   0.337
 N15  C14 #5     C17 #8     H15       8   1   1   5     0      58.388    -1.462  -0.744  -1.235   0.337
 N16  N15 #6     C14 #5     C17       9   8   1   1     0    -135.626     0.274   0.000  -0.300   0.500
 N16  N15 #6     C14 #5     H1        9   8   1   5     0     101.526     0.104   0.000  -0.300   0.500
 C17  C14 #5     N15 #6     H2        1   1   8  23     0      94.972     0.301  -0.428   0.323   0.280
 H13  C17 #8     C14 #5     H1        5   1   1   5     0     -58.281    -0.786   0.284  -1.386   0.314
 H14  C17 #8     C14 #5     H1        5   1   1   5     0      60.814    -0.845   0.284  -1.386   0.314
 H15  C17 #8     C14 #5     H1        5   1   1   5     0    -179.272     0.000   0.284  -1.386   0.314
 H1   C14 #5     N15 #6     H2        5   1   8  23     0     -27.876    -0.041  -0.152  -0.440   0.357
 N26  C27 #18    S28 #19    C29      66  63  44  63     0       1.022     0.002   0.000   7.000   0.000
 N26  C27 #18    N30 #21    H24      66  63  40  28     0      16.813     0.301   0.000   3.600   0.000
 N26  C27 #18    N30 #21    H25      66  63  40  28     0     154.563     0.664   0.000   3.600   0.000
 N26  C25 #36    C29 #20    S28      66  64  63  44     0      -0.204     0.000   0.000   7.000   0.000
 N26  C25 #36    C29 #20    H3       66  64  63   5     0    -179.571     0.000   0.000   7.000   0.000
 N26  C25 #36    C21 #25    C19      66  64   3   3     1    -174.682     0.021   0.000   2.500   0.000
 N26  C25 #36    C21 #25    N22      66  64   3   9     1       4.043     0.012   0.000   2.500   0.000
 C27  N26 #17    C25 #36    C29      63  66  64  63     0       0.951     0.002   0.000   7.000   0.000
 C27  N26 #17    C25 #36    C21      63  66  64   3     0    -179.562     0.000   0.000   7.000   0.000
 C27  S28 #19    C29 #20    C25      63  44  63  64     0      -0.417     0.000   0.000   7.000   0.000
 C27  S28 #19    C29 #20    H3       63  44  63   5     0     179.012     0.002   0.000   7.000   0.000
 S28  C27 #18    N26 #17    C25      44  63  66  64     0      -1.301     0.004   0.000   7.000   0.000
 S28  C27 #18    N30 #21    H24      44  63  40  28     0    -161.977     0.345   0.000   3.600   0.000
 S28  C27 #18    N30 #21    H25      44  63  40  28     0     -24.227     0.606   0.000   3.600   0.000
 S28  C29 #20    C25 #36    C21      44  63  64   3     0    -179.670     0.000   0.000   7.000   0.000
 C29  S28 #19    C27 #18    N30      63  44  63  40     0     179.899     0.000   0.000   7.000   0.000
 C29  C25 #36    C21 #25    C19      63  64   3   3     1       4.743     0.017   0.000   2.500   0.000
 C29  C25 #36    C21 #25    N22      63  64   3   9     1    -176.532     0.009   0.000   2.500   0.000
 N30  C27 #18    N26 #17    C25      40  63  66  64     0     179.841     0.000   0.000   7.000   0.000
 N18  C19 #23    C21 #25    N22      10   3   3   9     1     -58.356     0.435   0.000   0.600   0.000
 N18  C19 #23    C21 #25    C25      10   3   3  64     1     120.313     0.447   0.000   0.600   0.000
 C19  C21 #25    N22 #26    O23       3   3   9   6     0      -2.449     0.029   0.000  16.000   0.000
 O20  C19 #23    N18 #22    H16       7   3  10  28     0    -157.226     0.658   1.435   4.975  -0.454
 O20  C19 #23    N18 #22    H17       7   3  10  28     0     -18.791     1.560   1.435   4.975  -0.454
 O20  C19 #23    C21 #25    N22       7   3   3   9     1     122.966     0.422   0.000   0.600   0.000
 O20  C19 #23    C21 #25    C25       7   3   3  64     1     -58.366     0.435   0.000   0.600   0.000
 C21  C19 #23    N18 #22    H16       3   3  10  28     2      24.131     1.003   0.000   6.000   0.000
 C21  C19 #23    N18 #22    H17       3   3  10  28     2     162.566     0.539   0.000   6.000   0.000
 C21  N22 #26    O23 #27    C24       3   9   6   1     0    -173.069     0.052   0.000   3.600   0.000
 C21  C25 #36    C29 #20    H3        3  64  63   5     0       0.963     0.002   0.000   7.000   0.000
 N22  O23 #27    C24 #35    H18       9   6   1   5     0     -61.089     0.000   0.000   0.000   0.200
 N22  O23 #27    C24 #35    H19       9   6   1   5     0      60.880     0.000   0.000   0.000   0.200
 N22  O23 #27    C24 #35    H20       9   6   1   5     0     179.881     0.000   0.000   0.000   0.200
 O23  N22 #26    C21 #25    C25       6   9   3  64     0     178.855     0.006   0.000  16.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.9938


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     3.979     8.787    36.258   -27.471    -7.066     2.259

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S13 #4     C10 #1      4.332   -0.122    0.081   -0.203   -4.850  4.180  0.128 
 C14 #5     S11 #2      4.173   -0.128    0.131   -0.259  -10.940  4.180  0.128 
 N15 #6     C10 #1      4.254   -0.061    0.030   -0.091  -10.239  3.984  0.070 
 N15 #6     S11 #2      3.870   -0.077    0.393   -0.470   13.602  4.215  0.134 
 N16 #7     C10 #1      2.923    0.973    1.823   -0.849   -9.692  3.867  0.069 
 C17 #8     C12 #3      3.689   -0.050    0.166   -0.216    0.000  3.961  0.068 
 C17 #8     N16 #7      3.570   -0.045    0.189   -0.233    0.000  3.867  0.069 
 H8 #9      C12 #3      2.877    0.194    0.443   -0.249    0.000  3.633  0.027 
 H8 #9      S13 #4      4.392   -0.032    0.010   -0.043    0.000  3.929  0.044 
 H8 #9      N16 #7      2.943    0.060    0.249   -0.189    0.000  3.489  0.031 
 H9 #10     C12 #3      2.940    0.133    0.350   -0.217    0.000  3.633  0.027 
 H9 #10     N16 #7      2.753    0.233    0.522   -0.290    0.000  3.489  0.031 
 H10 #11    C12 #3      3.681   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H13 #12    S13 #4      2.985    0.582    1.110   -0.527    0.000  3.929  0.044 
 H13 #12    N15 #6      3.410   -0.020    0.069   -0.089    0.000  3.667  0.028 
 H14 #13    S13 #4      3.733   -0.039    0.085   -0.124    0.000  3.929  0.044 
 H14 #13    N15 #6      2.730    0.476    0.850   -0.375    0.000  3.667  0.028 
 H15 #14    C12 #3      3.723   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H15 #14    S13 #4      2.968    0.632    1.180   -0.548    0.000  3.929  0.044 
 H15 #14    N15 #6      2.729    0.477    0.852   -0.375    0.000  3.667  0.028 
 H15 #14    N16 #7      3.645   -0.029    0.018   -0.047    0.000  3.489  0.031 
 H1 #15     C12 #3      3.107    0.035    0.187   -0.152    0.000  3.633  0.027 
 H1 #15     N16 #7      2.995    0.035    0.203   -0.168    0.000  3.489  0.031 
 H1 #15     H13 #12     2.509    0.040    0.170   -0.129    0.000  2.970  0.022 
 H1 #15     H14 #13     2.517    0.037    0.163   -0.127    0.000  2.970  0.022 
 H1 #15     H15 #14     3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H2 #16     C12 #3      3.015   -0.017    0.101   -0.118   21.414  3.299  0.033 
 H2 #16     C17 #8      2.965   -0.012    0.115   -0.127    0.000  3.276  0.033 
 H2 #16     H14 #13     2.891   -0.020    0.013   -0.034    0.000  2.792  0.021 
 H2 #16     H1 #15      2.263    0.100    0.265   -0.166    0.000  2.792  0.021 
 N30 #21    C29 #20     3.736   -0.042    0.190   -0.232    6.396  4.055  0.068 
 N18 #22    C10 #1      4.122   -0.064    0.036   -0.100  -14.646  3.914  0.070 
 N18 #22    S11 #2      4.695   -0.091    0.027   -0.118   20.771  4.162  0.130 
 N18 #22    C12 #3      3.709   -0.058    0.148   -0.206  -51.726  3.938  0.070 
 N18 #22    S13 #4      4.530   -0.106    0.043   -0.149   21.518  4.162  0.130 
 N18 #22    C14 #5      4.064   -0.066    0.043   -0.109  -32.289  3.914  0.070 
 N18 #22    N15 #6      3.056    0.760    1.533   -0.773   49.357  3.962  0.072 
 N18 #22    N16 #7      3.025    0.555    1.233   -0.678   43.461  3.841  0.072 
 N18 #22    C17 #8      4.153   -0.062    0.032   -0.095    0.000  3.914  0.070 
 N18 #22    H8 #9       3.278   -0.018    0.085   -0.102    0.000  3.563  0.030 
 N18 #22    H15 #14     3.509   -0.030    0.036   -0.066    0.000  3.563  0.030 
 N18 #22    C29 #20     4.049   -0.068    0.069   -0.137    7.129  4.055  0.068 
 C19 #23    C10 #1      4.296   -0.056    0.024   -0.080   11.072  3.961  0.068 
 C19 #23    S11 #2      4.702   -0.093    0.029   -0.123  -16.332  4.198  0.129 
 C19 #23    C12 #3      3.937   -0.068    0.079   -0.146   38.406  3.984  0.068 
 C19 #23    S13 #4      4.507   -0.111    0.052   -0.163  -17.033  4.198  0.129 
 C19 #23    C14 #5      4.453   -0.048    0.015   -0.063   23.230  3.961  0.068 
 C19 #23    N15 #6      3.807   -0.062    0.133   -0.195  -31.298  4.006  0.070 
 C19 #23    N16 #7      3.691   -0.060    0.135   -0.195  -28.131  3.892  0.069 
 C19 #23    C17 #8      4.350   -0.053    0.020   -0.073    0.000  3.961  0.068 
 C19 #23    H8 #9       3.327   -0.015    0.083   -0.097    0.000  3.633  0.027 
 C19 #23    H15 #14     3.466   -0.025    0.050   -0.075    0.000  3.633  0.027 
 C19 #23    N26 #17     3.883   -0.066    0.055   -0.120  -22.551  3.823  0.067 
 C19 #23    S28 #19     4.724   -0.091    0.028   -0.119   -3.506  4.198  0.129 
 C19 #23    C29 #20     3.032    1.230    2.166   -0.936   -5.600  4.095  0.067 
 O20 #24    C10 #1      3.744   -0.067    0.067   -0.134  -11.475  3.747  0.067 
 O20 #24    S11 #2      3.890   -0.106    0.182   -0.288   17.824  4.040  0.113 
 O20 #24    C12 #3      3.390   -0.013    0.252   -0.265  -40.282  3.776  0.066 
 O20 #24    S13 #4      3.892   -0.107    0.181   -0.287   17.813  4.040  0.113 
 O20 #24    C14 #5      4.325   -0.042    0.010   -0.052  -21.631  3.747  0.067 
 O20 #24    N15 #6      3.908   -0.065    0.048   -0.113   27.593  3.805  0.067 
 O20 #24    N16 #7      3.553   -0.070    0.103   -0.173   26.425  3.655  0.072 
 O20 #24    H8 #9       2.852    0.024    0.203   -0.180    0.000  3.280  0.036 
 O20 #24    H15 #14     3.554   -0.030    0.013   -0.043    0.000  3.280  0.036 
 O20 #24    S28 #19     4.824   -0.059    0.011   -0.070    3.107  4.040  0.113 
 O20 #24    C29 #20     3.144    0.340    0.847   -0.507    6.519  3.916  0.061 
 C21 #25    C27 #18     3.608    0.016    0.321   -0.305   16.865  4.095  0.067 
 C21 #25    S28 #19     3.981   -0.113    0.253   -0.366   -2.649  4.198  0.129 
 N22 #26    N26 #17     2.806    0.991    1.862   -0.870   25.288  3.709  0.071 
 N22 #26    C27 #18     4.095   -0.065    0.051   -0.117  -18.990  4.015  0.066 
 N22 #26    S28 #19     4.894   -0.069    0.013   -0.082    2.756  4.127  0.126 
 N22 #26    C29 #20     3.670   -0.034    0.205   -0.239    3.778  4.015  0.066 
 N22 #26    N18 #22     3.033    0.533    1.199   -0.666   33.158  3.841  0.072 
 N22 #26    O20 #24     3.425   -0.056    0.163   -0.219   20.958  3.655  0.072 
 O23 #27    N15 #6      4.417   -0.043    0.011   -0.054    9.308  3.827  0.069 
 O23 #27    C17 #8      3.878   -0.066    0.047   -0.113    0.000  3.771  0.068 
 O23 #27    H15 #14     2.984   -0.007    0.136   -0.143    0.000  3.325  0.035 
 O23 #27    N18 #22     2.790    1.195    2.147   -0.952   20.297  3.742  0.071 
 O23 #27    C19 #23     2.659    2.374    3.717   -1.343  -12.567  3.799  0.067 
 O23 #27    O20 #24     3.580   -0.075    0.063   -0.138   11.316  3.526  0.076 
 H16 #28    C21 #25     2.558    0.321    0.661   -0.341   18.939  3.299  0.033 
 H16 #28    O23 #27     2.300   -0.014    0.046   -0.060  -11.345  2.469  0.019 
 H17 #29    C10 #1      3.559   -0.027    0.011   -0.038    7.830  3.276  0.033 
 H17 #29    C12 #3      2.825    0.040    0.220   -0.180   31.282  3.299  0.033 
 H17 #29    C14 #5      3.282   -0.033    0.032   -0.065   18.438  3.276  0.033 
 H17 #29    N15 #6      2.144    0.086    0.222   -0.136  -32.316  2.657  0.017 
 H17 #29    N16 #7      2.014    0.139    0.307   -0.168  -29.942  2.561  0.018 
 H17 #29    H8 #9       2.924   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H17 #29    H2 #16      2.715   -0.020    0.013   -0.034   15.999  2.614  0.022 
 H17 #29    O20 #24     2.499   -0.019    0.014   -0.033  -20.604  2.443  0.019 
 H17 #29    C21 #25     3.352   -0.032    0.027   -0.059   14.520  3.299  0.033 
 H18 #30    C21 #25     3.802   -0.025    0.015   -0.041    0.000  3.633  0.027 
 H18 #30    N22 #26     2.554    0.658    1.127   -0.469    0.000  3.489  0.031 
 H19 #31    C21 #25     3.732   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H19 #31    N22 #26     2.553    0.664    1.134   -0.470    0.000  3.489  0.031 
 H20 #32    C17 #8      3.828   -0.025    0.013   -0.037    0.000  3.599  0.028 
 H20 #32    N22 #26     3.238   -0.022    0.080   -0.101    0.000  3.489  0.031 
 H24 #33    N26 #17     2.502   -0.018    0.017   -0.036  -22.066  2.494  0.018 
 H25 #34    S28 #19     2.804   -0.030    0.028   -0.058   -2.793  2.793  0.030 
 C24 #35    C17 #8      4.377   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C24 #35    H15 #14     3.631   -0.028    0.025   -0.053    0.000  3.599  0.028 
 C24 #35    N18 #22     4.144   -0.063    0.033   -0.096  -17.735  3.914  0.070 
 C24 #35    C19 #23     4.076   -0.065    0.047   -0.112   14.196  3.961  0.068 
 C24 #35    C21 #25     3.470    0.028    0.349   -0.321   10.620  3.961  0.068 
 C24 #35    H16 #28     3.500   -0.029    0.014   -0.043    9.690  3.276  0.033 
 C25 #36    N30 #21     3.515    0.051    0.395   -0.344   -8.720  4.055  0.068 
 C25 #36    N18 #22     3.582    0.012    0.316   -0.305   -7.747  4.055  0.068 
 C25 #36    O20 #24     3.113    0.403    0.943   -0.540   -6.338  3.916  0.061 
 C25 #36    O23 #27     3.621   -0.038    0.179   -0.216   -2.079  3.936  0.063 
 C25 #36    C24 #35     4.659   -0.044    0.012   -0.055    2.788  4.075  0.067 
 H3 #37     N26 #17     3.374   -0.034    0.033   -0.066   -6.167  3.368  0.034 
 H3 #37     C27 #18     3.475   -0.013    0.074   -0.087    4.898  3.793  0.025 
 H3 #37     N18 #22     3.835   -0.025    0.011   -0.037  -10.258  3.563  0.030 
 H3 #37     C19 #23     2.860    0.213    0.472   -0.259   10.783  3.633  0.027 
 H3 #37     O20 #24     2.662    0.166    0.447   -0.281  -10.470  3.280  0.036 
 H3 #37     C21 #25     2.928    0.143    0.366   -0.223    6.723  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BSALAP01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    O1 #2         6    N1 #3         9    N2 #4        38
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11        3    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    C12 #16      37
 H1 #17       29    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     O1 #2       OC=C   N1 #3       N=C    N2 #4       NPYD
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      C=N    C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     C12 #16     CB  
 H1 #17      HOCC   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.111    O1 #2     -0.532    N1 #3     -0.629    N2 #4     -0.620
 C1 #5     -0.150    C2 #6      0.111    C3 #7     -0.150    C4 #8     -0.150
 C5 #9      0.083    C6 #10     0.086    C7 #11     0.304    C8 #12     0.489
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    C12 #16    0.160
 H1 #17     0.450    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.060    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    C12 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.84068
 
 Bond Stretching          2.08386
 Angle Bending            3.69608
 Out-of-Plane Bending     0.00930
 Stretch-Bend             0.67140
 Bond Torsion
     Rotatable Bonds      0.74196
     Ring Bonds           0.02004
     Total Torsion        0.76200
 Nonbonded
     vdW Repulsion       66.66081
     vdW Attraction     -29.50882
     Net vdW             37.15200
 Electrostatic          -37.53395
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C2 #6         13   37     0      1.891    1.891    0.000     0.000     3.031
 O1 #2      C5 #9          6   37     0      1.368    1.376   -0.008     0.028     5.614
 O1 #2      H1 #17         6   29     0      0.984    0.973    0.011     0.063     7.839
 N1 #3      C7 #11         9    3     0      1.296    1.290    0.006     0.029    10.077
 N1 #3      C8 #12         9   37     1      1.403    1.393    0.010     0.039     5.529
 N2 #4      C8 #12        38   37     0      1.350    1.333    0.017     0.119     5.737
 N2 #4      C12 #16       38   37     0      1.351    1.333    0.018     0.136     5.737
 C1 #5      C2 #6         37   37     0      1.395    1.374    0.021     0.177     5.573
 C1 #5      C6 #10        37   37     0      1.399    1.374    0.025     0.231     5.573
 C1 #5      H2 #18        37    5     0      1.087    1.084    0.003     0.003     5.306
 C2 #6      C3 #7         37   37     0      1.395    1.374    0.021     0.175     5.573
 C3 #7      C4 #8         37   37     0      1.396    1.374    0.022     0.179     5.573
 C3 #7      H3 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #8      C5 #9         37   37     0      1.393    1.374    0.019     0.134     5.573
 C4 #8      H4 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #9      C6 #10        37   37     0      1.401    1.374    0.027     0.274     5.573
 C6 #10     C7 #11        37    3     1      1.478    1.457    0.021     0.143     4.488
 C7 #11     H5 #21         3    5     0      1.106    1.101    0.005     0.009     4.650
 C8 #12     C9 #13        37   37     0      1.388    1.374    0.014     0.078     5.573
 C9 #13     C10 #14       37   37     0      1.392    1.374    0.018     0.127     5.573
 C9 #13     H6 #22        37    5     0      1.084    1.084    0.000     0.000     5.306
 C10 #14    C11 #15       37   37     0      1.389    1.374    0.015     0.085     5.573
 C10 #14    H7 #23        37    5     0      1.086    1.084    0.002     0.002     5.306
 C11 #15    C12 #16       37   37     0      1.385    1.374    0.011     0.047     5.573
 C11 #15    H8 #24        37    5     0      1.084    1.084    0.000     0.000     5.306
 C12 #16    H9 #25        37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.0839


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C5   O1 #2      H1    37    6   29    0     106.880    105.409      1.471      0.034      0.726
 C7   N1 #3      C8     3    9   37    1     117.515    111.663      5.852      0.853      1.185
 C8   N2 #4      C12   37   38   37    0     117.029    115.406      1.623      0.062      1.085
 C2   C1 #5      C6    37   37   37    0     119.383    119.977     -0.594      0.005      0.669
 C2   C1 #5      H2    37   37    5    0     120.063    120.571     -0.508      0.003      0.563
 C6   C1 #5      H2    37   37    5    0     120.554    120.571     -0.017      0.000      0.563
 BR1  C2 #6      C1    13   37   37    0     119.598    118.117      1.481      0.044      0.917
 BR1  C2 #6      C3    13   37   37    0     119.606    118.117      1.489      0.044      0.917
 C1   C2 #6      C3    37   37   37    0     120.796    119.977      0.819      0.010      0.669
 C2   C3 #7      C4    37   37   37    0     119.733    119.977     -0.244      0.001      0.669
 C2   C3 #7      H3    37   37    5    0     120.818    120.571      0.247      0.001      0.563
 C4   C3 #7      H3    37   37    5    0     119.449    120.571     -1.122      0.016      0.563
 C3   C4 #8      C5    37   37   37    0     119.824    119.977     -0.153      0.000      0.669
 C3   C4 #8      H4    37   37    5    0     120.289    120.571     -0.282      0.001      0.563
 C5   C4 #8      H4    37   37    5    0     119.887    120.571     -0.684      0.006      0.563
 O1   C5 #9      C4     6   37   37    0     116.630    116.495      0.135      0.000      0.968
 O1   C5 #9      C6     6   37   37    0     122.945    116.495      6.450      0.843      0.968
 C4   C5 #9      C6    37   37   37    0     120.425    119.977      0.448      0.003      0.669
 C1   C6 #10     C5    37   37   37    0     119.837    119.977     -0.140      0.000      0.669
 C1   C6 #10     C7    37   37    3    1     117.999    114.475      3.524      0.212      0.798
 C5   C6 #10     C7    37   37    3    1     122.163    114.475      7.688      0.979      0.798
 N1   C7 #11     C6     9    3   37    1     121.153    119.569      1.584      0.054      0.997
 N1   C7 #11     H5     9    3    5    0     122.585    119.491      3.094      0.128      0.623
 C6   C7 #11     H5    37    3    5    1     116.260    116.400     -0.140      0.000      0.564
 N1   C8 #12     N2     9   37   38    1     118.140    117.591      0.549      0.007      1.137
 N1   C8 #12     C9     9   37   37    1     118.962    121.003     -2.041      0.090      0.974
 N2   C8 #12     C9    38   37   37    0     122.863    126.139     -3.276      0.143      0.596
 C8   C9 #13     C10   37   37   37    0     118.940    119.977     -1.037      0.016      0.669
 C8   C9 #13     H6    37   37    5    0     120.184    120.571     -0.387      0.002      0.563
 C10  C9 #13     H6    37   37    5    0     120.876    120.571      0.305      0.001      0.563
 C9   C10 #14    C11   37   37   37    0     119.116    119.977     -0.861      0.011      0.669
 C9   C10 #14    H7    37   37    5    0     120.307    120.571     -0.264      0.001      0.563
 C11  C10 #14    H7    37   37    5    0     120.576    120.571      0.005      0.000      0.563
 C10  C11 #15    C12   37   37   37    0     118.076    119.977     -1.901      0.054      0.669
 C10  C11 #15    H8    37   37    5    0     121.165    120.571      0.594      0.004      0.563
 C12  C11 #15    H8    37   37    5    0     120.759    120.571      0.188      0.000      0.563
 N2   C12 #16    C11   38   37   37    0     123.973    126.139     -2.166      0.062      0.596
 N2   C12 #16    H9    38   37    5    0     115.136    115.588     -0.452      0.003      0.693
 C11  C12 #16    H9    37   37    5    0     120.891    120.571      0.320      0.001      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.6961


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C5   O1 #2      H1    37    6   29    0     106.880      1.471     -0.008     -0.007      0.241
 H1   O1 #2      C5    29    6   37    0     106.880      1.471      0.011      0.005      0.130
 C7   N1 #3      C8     3    9   37    2     117.515      5.852      0.006      0.028      0.300
 C8   N1 #3      C7    37    9    3    2     117.515      5.852      0.010      0.044      0.300
 C8   N2 #4      C12   37   38   37    0     117.029      1.623      0.017     -0.024     -0.342
 C12  N2 #4      C8    37   38   37    0     117.029      1.623      0.018     -0.026     -0.342
 C2   C1 #5      C6    37   37   37    0     119.383     -0.594      0.021      0.013     -0.411
 C6   C1 #5      C2    37   37   37    0     119.383     -0.594      0.025      0.015     -0.411
 C2   C1 #5      H2    37   37    5    0     120.063     -0.508      0.021     -0.007      0.250
 H2   C1 #5      C2     5   37   37    0     120.063     -0.508      0.003     -0.001      0.279
 C6   C1 #5      H2    37   37    5    0     120.554     -0.017      0.025      0.000      0.250
 H2   C1 #5      C6     5   37   37    0     120.554     -0.017      0.003      0.000      0.279
 BR1  C2 #6      C1    13   37   37    0     119.598      1.481      0.000      0.000      0.500
 C1   C2 #6      BR1   37   37   13    0     119.598      1.481      0.021      0.024      0.300
 BR1  C2 #6      C3    13   37   37    0     119.606      1.489      0.000      0.000      0.500
 C3   C2 #6      BR1   37   37   13    0     119.606      1.489      0.021      0.024      0.300
 C1   C2 #6      C3    37   37   37    0     120.796      0.819      0.021     -0.018     -0.411
 C3   C2 #6      C1    37   37   37    0     120.796      0.819      0.021     -0.018     -0.411
 C2   C3 #7      C4    37   37   37    0     119.733     -0.244      0.021      0.005     -0.411
 C4   C3 #7      C2    37   37   37    0     119.733     -0.244      0.022      0.005     -0.411
 C2   C3 #7      H3    37   37    5    0     120.818      0.247      0.021      0.003      0.250
 H3   C3 #7      C2     5   37   37    0     120.818      0.247      0.003      0.001      0.279
 C4   C3 #7      H3    37   37    5    0     119.449     -1.122      0.022     -0.015      0.250
 H3   C3 #7      C4     5   37   37    0     119.449     -1.122      0.003     -0.002      0.279
 C3   C4 #8      C5    37   37   37    0     119.824     -0.153      0.022      0.003     -0.411
 C5   C4 #8      C3    37   37   37    0     119.824     -0.153      0.019      0.003     -0.411
 C3   C4 #8      H4    37   37    5    0     120.289     -0.282      0.022     -0.004      0.250
 H4   C4 #8      C3     5   37   37    0     120.289     -0.282      0.003     -0.001      0.279
 C5   C4 #8      H4    37   37    5    0     119.887     -0.684      0.019     -0.008      0.250
 H4   C4 #8      C5     5   37   37    0     119.887     -0.684      0.003     -0.001      0.279
 O1   C5 #9      C4     6   37   37    0     116.630      0.135     -0.008     -0.002      0.830
 C4   C5 #9      O1    37   37    6    0     116.630      0.135      0.019      0.002      0.339
 O1   C5 #9      C6     6   37   37    0     122.945      6.450     -0.008     -0.110      0.830
 C6   C5 #9      O1    37   37    6    0     122.945      6.450      0.027      0.147      0.339
 C4   C5 #9      C6    37   37   37    0     120.425      0.448      0.019     -0.009     -0.411
 C6   C5 #9      C4    37   37   37    0     120.425      0.448      0.027     -0.012     -0.411
 C1   C6 #10     C5    37   37   37    0     119.837     -0.140      0.025      0.004     -0.411
 C5   C6 #10     C1    37   37   37    0     119.837     -0.140      0.027      0.004     -0.411
 C1   C6 #10     C7    37   37    3    1     117.999      3.524      0.025      0.047      0.217
 C7   C6 #10     C1     3   37   37    1     117.999      3.524      0.021      0.034      0.179
 C5   C6 #10     C7    37   37    3    1     122.163      7.688      0.027      0.112      0.217
 C7   C6 #10     C5     3   37   37    1     122.163      7.688      0.021      0.074      0.179
 N1   C7 #11     C6     9    3   37    2     121.153      1.584      0.006      0.008      0.300
 C6   C7 #11     N1    37    3    9    2     121.153      1.584      0.021      0.026      0.300
 N1   C7 #11     H5     9    3    5    0     122.585      3.094      0.006      0.033      0.669
 H5   C7 #11     N1     5    3    9    0     122.585      3.094      0.005      0.001      0.037
 C6   C7 #11     H5    37    3    5    2     116.260     -0.140      0.021     -0.002      0.300
 H5   C7 #11     C6     5    3   37    2     116.260     -0.140      0.005      0.000      0.100
 N1   C8 #12     N2     9   37   38    1     118.140      0.549      0.010      0.004      0.300
 N2   C8 #12     N1    38   37    9    1     118.140      0.549      0.017      0.007      0.300
 N1   C8 #12     C9     9   37   37    1     118.962     -2.041      0.010     -0.015      0.300
 C9   C8 #12     N1    37   37    9    1     118.962     -2.041      0.014     -0.022      0.300
 N2   C8 #12     C9    38   37   37    0     122.863     -3.276      0.017      0.066     -0.466
 C9   C8 #12     N2    37   37   38    0     122.863     -3.276      0.014      0.049     -0.424
 C8   C9 #13     C10   37   37   37    0     118.940     -1.037      0.014      0.015     -0.411
 C10  C9 #13     C8    37   37   37    0     118.940     -1.037      0.018      0.019     -0.411
 C8   C9 #13     H6    37   37    5    0     120.184     -0.387      0.014     -0.003      0.250
 H6   C9 #13     C8     5   37   37    0     120.184     -0.387      0.000      0.000      0.279
 C10  C9 #13     H6    37   37    5    0     120.876      0.305      0.018      0.003      0.250
 H6   C9 #13     C10    5   37   37    0     120.876      0.305      0.000      0.000      0.279
 C9   C10 #14    C11   37   37   37    0     119.116     -0.861      0.018      0.016     -0.411
 C11  C10 #14    C9    37   37   37    0     119.116     -0.861      0.015      0.013     -0.411
 C9   C10 #14    H7    37   37    5    0     120.307     -0.264      0.018     -0.003      0.250
 H7   C10 #14    C9     5   37   37    0     120.307     -0.264      0.002      0.000      0.279
 C11  C10 #14    H7    37   37    5    0     120.576      0.005      0.015      0.000      0.250
 H7   C10 #14    C11    5   37   37    0     120.576      0.005      0.002      0.000      0.279
 C10  C11 #15    C12   37   37   37    0     118.076     -1.901      0.015      0.029     -0.411
 C12  C11 #15    C10   37   37   37    0     118.076     -1.901      0.011      0.022     -0.411
 C10  C11 #15    H8    37   37    5    0     121.165      0.594      0.015      0.006      0.250
 H8   C11 #15    C10    5   37   37    0     121.165      0.594      0.000      0.000      0.279
 C12  C11 #15    H8    37   37    5    0     120.759      0.188      0.011      0.001      0.250
 H8   C11 #15    C12    5   37   37    0     120.759      0.188      0.000      0.000      0.279
 N2   C12 #16    C11   38   37   37    0     123.973     -2.166      0.018      0.047     -0.466
 C11  C12 #16    N2    37   37   38    0     123.973     -2.166      0.011      0.025     -0.424
 N2   C12 #16    H9    38   37    5    0     115.136     -0.452      0.018     -0.008      0.389
 H9   C12 #16    N2     5   37   38    0     115.136     -0.452      0.002     -0.001      0.267
 C11  C12 #16    H9    37   37    5    0     120.891      0.320      0.011      0.002      0.250
 H9   C12 #16    C11    5   37   37    0     120.891      0.320      0.002      0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6714


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   H2 #18        37 37 37  5         0.000       0.000      0.015
 C2   C1   H2   C6 #10        37 37  5 37         0.000       0.000      0.015
 C6   C1   H2   C2 #6         37 37  5 37         0.000       0.000      0.015
 BR1  C2   C1   C3 #7         13 37 37 37         0.000       0.000      0.035
 BR1  C2   C3   C1 #5         13 37 37 37         0.000       0.000      0.035
 C1   C2   C3   BR1 #1        37 37 37 13         0.000       0.000      0.035
 C2   C3   C4   H3 #19        37 37 37  5        -0.059       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37         0.060       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37        -0.059       0.000      0.015
 C3   C4   C5   H4 #20        37 37 37  5        -0.080       0.000      0.015
 C3   C4   H4   C5 #9         37 37  5 37         0.080       0.000      0.015
 C5   C4   H4   C3 #7         37 37  5 37        -0.080       0.000      0.015
 O1   C5   C4   C6 #10         6 37 37 37        -0.076       0.000      0.048
 O1   C5   C6   C4 #8          6 37 37 37         0.081       0.000      0.048
 C4   C5   C6   O1 #2         37 37 37  6        -0.079       0.000      0.048
 C1   C6   C5   C7 #11        37 37 37  3         0.000       0.000      0.027
 C1   C6   C7   C5 #9         37 37  3 37         0.000       0.000      0.027
 C5   C6   C7   C1 #5         37 37  3 37         0.000       0.000      0.027
 N1   C7   C6   H5 #21         9  3 37  5         0.441       0.000      0.081
 N1   C7   H5   C6 #10         9  3  5 37        -0.448       0.000      0.081
 C6   C7   H5   N1 #3         37  3  5  9         0.421       0.000      0.081
 N1   C8   N2   C9 #13         9 37 38 37        -1.842       0.003      0.035
 N1   C8   C9   N2 #4          9 37 37 38         1.857       0.003      0.035
 N2   C8   C9   N1 #3         38 37 37  9        -1.934       0.003      0.035
 C8   C9   C10  H6 #22        37 37 37  5        -0.070       0.000      0.015
 C8   C9   H6   C10 #14       37 37  5 37         0.071       0.000      0.015
 C10  C9   H6   C8 #12        37 37  5 37        -0.072       0.000      0.015
 C9   C10  C11  H7 #23        37 37 37  5        -0.235       0.000      0.015
 C9   C10  H7   C11 #15       37 37  5 37         0.238       0.000      0.015
 C11  C10  H7   C9 #13        37 37  5 37        -0.238       0.000      0.015
 C10  C11  C12  H8 #24        37 37 37  5        -0.211       0.000      0.015
 C10  C11  H8   C12 #16       37 37  5 37         0.218       0.000      0.015
 C12  C11  H8   C10 #14       37 37  5 37        -0.217       0.000      0.015
 N2   C12  C11  H9 #25        38 37 37  5         0.102       0.000      0.046
 N2   C12  H9   C11 #15       38 37  5 37        -0.093       0.000      0.046
 C11  C12  H9   N2 #4         37 37  5 38         0.099       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0093


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C2 #6      C1 #5      C6       13  37  37  37     0    -179.956     0.000   0.000   7.000   0.000
 BR1  C2 #6      C1 #5      H2       13  37  37   5     0       0.056     0.000   0.000   7.000   0.000
 BR1  C2 #6      C3 #7      C4       13  37  37  37     0    -179.973     0.000   0.000   7.000   0.000
 BR1  C2 #6      C3 #7      H3       13  37  37   5     0      -0.042     0.000   0.000   7.000   0.000
 O1   C5 #9      C4 #8      C3        6  37  37  37     0     179.825     0.000   0.000   7.000   0.000
 O1   C5 #9      C4 #8      H4        6  37  37   5     0      -0.084     0.000   0.000   7.000   0.000
 O1   C5 #9      C6 #10     C1        6  37  37  37     0    -179.748     0.000   0.000   7.000   0.000
 O1   C5 #9      C6 #10     C7        6  37  37   3     0       0.280     0.000   0.000   7.000   0.000
 N1   C7 #11     C6 #10     C1        9   3  37  37     1    -178.815     0.001   0.000   2.500   0.000
 N1   C7 #11     C6 #10     C5        9   3  37  37     1       1.157     0.001   0.000   2.500   0.000
 N1   C8 #12     N2 #4      C12       9  37  38  37     0     178.379     0.006   0.000   7.000   0.000
 N1   C8 #12     C9 #13     C10       9  37  37  37     0    -178.510     0.005   0.000   7.000   0.000
 N1   C8 #12     C9 #13     H6        9  37  37   5     0       1.409     0.004   0.000   7.000   0.000
 N2   C8 #12     N1 #3      C7       38  37   9   3     1      27.719     0.389   0.000   1.800   0.000
 N2   C8 #12     C9 #13     C10      38  37  37  37     0      -0.721     0.001   0.000   7.000   0.000
 N2   C8 #12     C9 #13     H6       38  37  37   5     0     179.198     0.001   0.000   7.000   0.000
 N2   C12 #16    C11 #15    C10      38  37  37  37     0      -0.194     0.000   0.000   7.000   0.000
 N2   C12 #16    C11 #15    H8       38  37  37   5     0    -179.948     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4       37  37  37  37     0       0.051     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0     179.982     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.158     0.000   0.000   7.000   0.000
 C1   C6 #10     C7 #11     H5       37  37   3   5     1       0.693     0.000   0.000   2.500   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -0.123     0.000   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C7       37  37  37   3     0     179.850     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -0.017     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H4       37  37  37   5     0     179.891     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       0.020     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      H2       37  37  37   5     0    -179.968     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.087     0.000   0.000   7.000   0.000
 C4   C5 #9      O1 #2      H1       37  37   6  29     0    -178.713     0.001   0.000   2.801   0.000
 C4   C5 #9      C6 #10     C7       37  37  37   3     0    -179.814     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0    -179.949     0.000   0.000   7.000   0.000
 C5   C6 #10     C1 #5      H2       37  37  37   5     0     179.864     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H5       37  37   3   5     1    -179.334     0.000   0.000   2.500   0.000
 C6   C5 #9      O1 #2      H1       37  37   6  29     0       1.196     0.001   0.000   2.801   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0    -179.995     0.000   0.000   7.000   0.000
 C6   C7 #11     N1 #3      C8       37   3   9  37     0    -179.245     0.003   0.000  16.000   0.000
 C7   N1 #3      C8 #12     C9        3   9  37  37     1    -154.387     0.336   0.000   1.800   0.000
 C7   C6 #10     C1 #5      H2        3  37  37   5     0      -0.163     0.000   0.000   7.000   0.000
 C8   N1 #3      C7 #11     H5       37   9   3   5     0       1.278     0.008   0.000  16.000   0.000
 C8   N2 #4      C12 #16    C11      37  38  37  37     0      -0.107     0.000   0.000   7.000   0.000
 C8   N2 #4      C12 #16    H9       37  38  37   5     0    -179.994     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0       0.385     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H7       37  37  37   5     0    -179.887     0.000   0.000   7.000   0.000
 C9   C8 #12     N2 #4      C12      37  37  38  37     0       0.573     0.001   0.000   7.000   0.000
 C9   C10 #14    C11 #15    C12      37  37  37  37     0       0.045     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H8       37  37  37   5     0     179.798     0.000   0.000   7.000   0.000
 C10  C11 #15    C12 #16    H9       37  37  37   5     0     179.687     0.000   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H6       37  37  37   5     0    -179.533     0.000   0.000   7.000   0.000
 C12  C11 #15    C10 #14    H7       37  37  37   5     0    -179.682     0.000   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H4        5  37  37   5     0      -0.041     0.000   0.000   7.000   0.000
 H6   C9 #13     C10 #14    H7        5  37  37   5     0       0.195     0.000   0.000   7.000   0.000
 H7   C10 #14    C11 #15    H8        5  37  37   5     0       0.071     0.000   0.000   7.000   0.000
 H8   C11 #15    C12 #16    H9        5  37  37   5     0      -0.067     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.7620


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.360    37.152    66.661   -29.509   -37.534     0.742

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #2       2.667    1.743    2.912   -1.168   40.931  3.682  0.073 
 C1 #5      O1 #2       3.694   -0.050    0.140   -0.190    5.314  3.936  0.063 
 C1 #5      N1 #3       3.656   -0.030    0.214   -0.244    6.340  4.015  0.066 
 C2 #6      O1 #2       4.147   -0.057    0.032   -0.089   -4.677  3.936  0.063 
 C3 #7      O1 #2       3.635   -0.040    0.170   -0.211    5.399  3.936  0.063 
 C4 #8      BR1 #1      4.158   -0.158    0.224   -0.382    0.985  4.265  0.162 
 C4 #8      N1 #3       4.287   -0.058    0.028   -0.086    7.224  4.015  0.066 
 C4 #8      C1 #5       2.802    3.862    5.684   -1.822    1.965  4.193  0.068 
 C5 #9      BR1 #1      4.671   -0.128    0.050   -0.178   -0.644  4.265  0.162 
 C5 #9      N1 #3       2.896    1.677    2.774   -1.097   -4.387  4.015  0.066 
 C5 #9      C2 #6       2.780    4.165    6.079   -1.914    0.806  4.193  0.068 
 C6 #10     BR1 #1      4.158   -0.158    0.223   -0.382   -0.566  4.265  0.162 
 C6 #10     N2 #4       4.153   -0.062    0.040   -0.101   -4.222  3.995  0.065 
 C6 #10     C3 #7       2.796    3.942    5.788   -1.846   -1.131  4.193  0.068 
 C7 #11     O1 #2       2.934    0.699    1.416   -0.717  -13.504  3.799  0.067 
 C7 #11     N2 #4       2.698    2.522    3.924   -1.403  -17.072  3.869  0.068 
 C7 #11     C2 #6       3.751   -0.036    0.201   -0.237    2.209  4.095  0.067 
 C7 #11     C3 #7       4.274   -0.063    0.039   -0.101   -3.500  4.095  0.067 
 C7 #11     C4 #8       3.793   -0.045    0.175   -0.221   -2.953  4.095  0.067 
 C8 #12     O1 #2       3.976   -0.062    0.055   -0.117  -21.477  3.936  0.063 
 C8 #12     C1 #5       4.772   -0.045    0.013   -0.058   -5.051  4.193  0.068 
 C8 #12     C5 #9       4.298   -0.066    0.049   -0.115    3.081  4.193  0.068 
 C8 #12     C6 #10      3.693    0.017    0.327   -0.310    2.805  4.193  0.068 
 C9 #13     O1 #2       4.515   -0.040    0.010   -0.051    5.810  3.936  0.063 
 C9 #13     C6 #10      4.794   -0.044    0.012   -0.056   -0.886  4.193  0.068 
 C9 #13     C7 #11      3.531    0.064    0.415   -0.351   -3.170  4.095  0.067 
 C10 #14    N1 #3       3.673   -0.035    0.202   -0.237    6.311  4.015  0.066 
 C10 #14    N2 #4       2.796    2.320    3.630   -1.311    8.139  3.995  0.065 
 C10 #14    C7 #11      4.677   -0.044    0.012   -0.056   -3.201  4.095  0.067 
 C11 #15    N1 #3       4.142   -0.064    0.044   -0.108    7.474  4.015  0.066 
 C11 #15    C8 #12      2.740    4.787    6.889   -2.101   -6.549  4.193  0.068 
 C12 #16    N1 #3       3.585   -0.006    0.272   -0.278   -6.895  4.015  0.066 
 C12 #16    C7 #11      4.032   -0.067    0.081   -0.148    3.954  4.095  0.067 
 C12 #16    C9 #13      2.718    5.151    7.360   -2.209   -2.159  4.193  0.068 
 H1 #17     N1 #3       1.790    0.633    0.989   -0.356  -51.070  2.561  0.018 
 H1 #17     C4 #8       3.157   -0.022    0.081   -0.102   -5.242  3.403  0.031 
 H1 #17     C6 #10      2.427    0.902    1.459   -0.557    3.901  3.403  0.031 
 H1 #17     C7 #11      2.387    0.797    1.327   -0.531   18.628  3.299  0.033 
 H1 #17     C8 #12      3.025    0.001    0.136   -0.135   23.766  3.403  0.031 
 H1 #17     C9 #13      3.547   -0.029    0.018   -0.048   -6.232  3.403  0.031 
 H2 #18     BR1 #1      2.959    0.732    1.388   -0.656   -1.378  3.900  0.055 
 H2 #18     C3 #7       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #18     C4 #8       3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H2 #18     C5 #9       3.411   -0.006    0.092   -0.098    0.890  3.793  0.025 
 H2 #18     C7 #11      2.671    0.552    0.954   -0.402    4.171  3.633  0.027 
 H3 #19     BR1 #1      2.973    0.686    1.323   -0.637   -1.372  3.900  0.055 
 H3 #19     C1 #5       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H3 #19     C5 #9       3.394   -0.003    0.098   -0.101    0.895  3.793  0.025 
 H3 #19     C6 #10      3.883   -0.024    0.018   -0.042    1.092  3.793  0.025 
 H4 #20     O1 #2       2.563    0.377    0.759   -0.382   -7.614  3.325  0.035 
 H4 #20     C1 #5       3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H4 #20     C2 #6       3.402   -0.005    0.095   -0.100    1.201  3.793  0.025 
 H4 #20     C6 #10      3.408   -0.005    0.093   -0.099    0.931  3.793  0.025 
 H4 #20     H3 #19      2.478    0.055    0.195   -0.140    2.216  2.970  0.022 
 H5 #21     N2 #4       2.408    1.164    1.814   -0.651   -5.025  3.450  0.032 
 H5 #21     C1 #5       2.636    0.940    1.455   -0.515   -0.835  3.793  0.025 
 H5 #21     C2 #6       4.029   -0.022    0.011   -0.033    0.542  3.793  0.025 
 H5 #21     C5 #9       3.479   -0.014    0.072   -0.086    0.349  3.793  0.025 
 H5 #21     C8 #12      2.559    1.272    1.892   -0.621    2.800  3.793  0.025 
 H5 #21     C9 #13      3.876   -0.024    0.019   -0.043   -0.761  3.793  0.025 
 H5 #21     C12 #16     3.656   -0.023    0.039   -0.062    0.860  3.793  0.025 
 H5 #21     H2 #18      2.367    0.137    0.325   -0.188    1.237  2.970  0.022 
 H6 #22     N1 #3       2.629    0.457    0.846   -0.390   -8.772  3.489  0.031 
 H6 #22     N2 #4       3.376   -0.032    0.042   -0.074   -6.761  3.450  0.032 
 H6 #22     C7 #11      3.852   -0.025    0.013   -0.037    3.878  3.633  0.027 
 H6 #22     C11 #15     3.388   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H6 #22     C12 #16     3.802   -0.025    0.024   -0.048    2.069  3.793  0.025 
 H7 #23     C8 #12      3.385   -0.002    0.101   -0.103    5.319  3.793  0.025 
 H7 #23     C12 #16     3.373    0.000    0.106   -0.106    1.746  3.793  0.025 
 H7 #23     H6 #22      2.497    0.046    0.179   -0.133    2.201  2.970  0.022 
 H8 #24     N2 #4       3.387   -0.032    0.040   -0.072   -6.738  3.450  0.032 
 H8 #24     C8 #12      3.823   -0.024    0.022   -0.047    6.289  3.793  0.025 
 H8 #24     C9 #13      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H8 #24     H7 #23      2.502    0.043    0.175   -0.131    2.195  2.970  0.022 
 H9 #25     C8 #12      3.266    0.025    0.155   -0.130    5.509  3.793  0.025 
 H9 #25     C9 #13      3.803   -0.025    0.024   -0.048   -1.939  3.793  0.025 
 H9 #25     C10 #14     3.376    0.000    0.105   -0.105   -1.636  3.793  0.025 
 H9 #25     H8 #24      2.497    0.046    0.179   -0.133    2.200  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BUPSLB10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    S1 #2        72    C1 #3         1    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 H6 #13        5    H7 #14        5    H8 #15        5    H9 #16        5
 H10 #17       5    H11 #18       5    H12 #19       5    P1A #20      25
 S1A #21      72    C1A #22       1    C5A #23       1    C2A #24       1
 C3A #25       1    C4A #26       1    H10A #27      5    H11A #28      5
 H12A #29      5    H1A #30       5    H2A #31       5    H3A #32       5
 H4A #33       5    H5A #34       5    H6A #35       5    H7A #36       5
 H8A #37       5    H9A #38       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PTET   S1 #2       S-P    C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 H6 #13      HC     H7 #14      HC     H8 #15      HC     H9 #16      HC  
 H10 #17     HC     H11 #18     HC     H12 #19     HC     P1A #20     PTET
 S1A #21     S-P    C1A #22     CR     C5A #23     CR     C2A #24     CR  
 C3A #25     CR     C4A #26     CR     H10A #27    HC     H11A #28    HC  
 H12A #29    HC     H1A #30     HC     H2A #31     HC     H3A #32     HC  
 H4A #33     HC     H5A #34     HC     H6A #35     HC     H7A #36     HC  
 H8A #37     HC     H9A #38     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.677    S1 #2     -0.677    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    P1A #20    0.677
 S1A #21   -0.677    C1A #22    0.000    C5A #23    0.000    C2A #24    0.000
 C3A #25    0.000    C4A #26    0.000    H10A #27   0.000    H11A #28   0.000
 H12A #29   0.000    H1A #30    0.000    H2A #31    0.000    H3A #32    0.000
 H4A #33    0.000    H5A #34    0.000    H6A #35    0.000    H7A #36    0.000
 H8A #37    0.000    H9A #38    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    S1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    P1A #20    0.000
 S1A #21    0.000    C1A #22    0.000    C5A #23    0.000    C2A #24    0.000
 C3A #25    0.000    C4A #26    0.000    H10A #27   0.000    H11A #28   0.000
 H12A #29   0.000    H1A #30    0.000    H2A #31    0.000    H3A #32    0.000
 H4A #33    0.000    H5A #34    0.000    H6A #35    0.000    H7A #36    0.000
 H8A #37    0.000    H9A #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     56.93022
 
 Bond Stretching          4.17405
 Angle Bending            8.31236
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.15491
 Bond Torsion
     Rotatable Bonds      1.84620
     Ring Bonds           0.00000
     Total Torsion        1.84620
 Nonbonded
     vdW Repulsion       64.25311
     vdW Attraction     -44.52997
     Net vdW             19.72314
 Electrostatic           21.71958
 
     RMS gradient =  1.56E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      S1 #2         25   72     0      1.965    1.950    0.015     0.056     3.744
 P1 #1      C1 #3         25    1     0      1.886    1.810    0.076     1.055     2.980
 P1 #1      C5 #7         25    1     0      1.808    1.810   -0.002     0.001     2.980
 P1 #1      P1A #20       25   25     0      2.267    2.253    0.014     0.021     1.514
 C1 #3      C2 #4          1    1     0      1.536    1.508    0.028     0.222     4.258
 C1 #3      C3 #5          1    1     0      1.548    1.508    0.040     0.445     4.258
 C1 #3      C4 #6          1    1     0      1.539    1.508    0.031     0.275     4.258
 C2 #4      H1 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H2 #9          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2 #4      H3 #10         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #5      H4 #11         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      H5 #12         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H6 #13         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #6      H7 #14         1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #6      H8 #15         1    5     0      1.088    1.093   -0.005     0.007     4.766
 C4 #6      H9 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #7      H10 #17        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #7      H11 #18        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C5 #7      H12 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 P1A #20    S1A #21       25   72     0      1.965    1.950    0.015     0.056     3.744
 P1A #20    C1A #22       25    1     0      1.886    1.810    0.076     1.056     2.980
 P1A #20    C5A #23       25    1     0      1.808    1.810   -0.002     0.001     2.980
 C1A #22    C2A #24        1    1     0      1.536    1.508    0.028     0.222     4.258
 C1A #22    C3A #25        1    1     0      1.548    1.508    0.040     0.445     4.258
 C1A #22    C4A #26        1    1     0      1.539    1.508    0.031     0.275     4.258
 C5A #23    H10A #27       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5A #23    H11A #28       1    5     0      1.091    1.093   -0.002     0.002     4.766
 C5A #23    H12A #29       1    5     0      1.094    1.093    0.001     0.000     4.766
 C2A #24    H1A #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2A #24    H2A #31        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2A #24    H3A #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3A #25    H4A #33        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3A #25    H5A #34        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #25    H6A #35        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4A #26    H7A #36        1    5     0      1.097    1.093    0.004     0.004     4.766
 C4A #26    H8A #37        1    5     0      1.088    1.093   -0.005     0.007     4.766
 C4A #26    H9A #38        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.1740


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      C1    72   25    1    0     112.980    111.306      1.674      0.059      0.976
 S1   P1 #1      C5    72   25    1    0     112.022    111.306      0.716      0.011      0.976
 S1   P1 #1      P1A   72   25   25    0     111.632    106.612      5.020      0.474      0.890
 C1   P1 #1      C5     1   25    1    0     102.316     99.158      3.158      0.229      1.072
 C1   P1 #1      P1A    1   25   25    0     111.486    100.707     10.779      2.007      0.852
 C5   P1 #1      P1A    1   25   25    0     105.825    100.707      5.118      0.472      0.852
 P1   C1 #3      C2    25    1    1    0     110.607    112.356     -1.749      0.054      0.803
 P1   C1 #3      C3    25    1    1    0     110.208    112.356     -2.148      0.082      0.803
 P1   C1 #3      C4    25    1    1    0     113.467    112.356      1.111      0.022      0.803
 C2   C1 #3      C3     1    1    1    0     107.775    109.608     -1.833      0.063      0.851
 C2   C1 #3      C4     1    1    1    0     108.131    109.608     -1.477      0.041      0.851
 C3   C1 #3      C4     1    1    1    0     106.412    109.608     -3.196      0.195      0.851
 C1   C2 #4      H1     1    1    5    0     111.341    110.549      0.792      0.009      0.636
 C1   C2 #4      H2     1    1    5    0     110.777    110.549      0.228      0.001      0.636
 C1   C2 #4      H3     1    1    5    0     111.489    110.549      0.940      0.012      0.636
 H1   C2 #4      H2     5    1    5    0     108.177    108.836     -0.659      0.005      0.516
 H1   C2 #4      H3     5    1    5    0     107.919    108.836     -0.917      0.010      0.516
 H2   C2 #4      H3     5    1    5    0     106.957    108.836     -1.879      0.040      0.516
 C1   C3 #5      H4     1    1    5    0     111.402    110.549      0.853      0.010      0.636
 C1   C3 #5      H5     1    1    5    0     111.134    110.549      0.585      0.005      0.636
 C1   C3 #5      H6     1    1    5    0     111.624    110.549      1.075      0.016      0.636
 H4   C3 #5      H5     5    1    5    0     107.777    108.836     -1.059      0.013      0.516
 H4   C3 #5      H6     5    1    5    0     106.947    108.836     -1.889      0.041      0.516
 H5   C3 #5      H6     5    1    5    0     107.747    108.836     -1.089      0.014      0.516
 C1   C4 #6      H7     1    1    5    0     111.114    110.549      0.565      0.004      0.636
 C1   C4 #6      H8     1    1    5    0     112.013    110.549      1.464      0.030      0.636
 C1   C4 #6      H9     1    1    5    0     111.686    110.549      1.137      0.018      0.636
 H7   C4 #6      H8     5    1    5    0     106.968    108.836     -1.868      0.040      0.516
 H7   C4 #6      H9     5    1    5    0     107.051    108.836     -1.785      0.037      0.516
 H8   C4 #6      H9     5    1    5    0     107.743    108.836     -1.093      0.014      0.516
 P1   C5 #7      H10   25    1    5    0     110.915    109.486      1.429      0.022      0.487
 P1   C5 #7      H11   25    1    5    0     111.593    109.486      2.107      0.047      0.487
 P1   C5 #7      H12   25    1    5    0     110.702    109.486      1.216      0.016      0.487
 H10  C5 #7      H11    5    1    5    0     107.906    108.836     -0.930      0.010      0.516
 H10  C5 #7      H12    5    1    5    0     108.473    108.836     -0.363      0.001      0.516
 H11  C5 #7      H12    5    1    5    0     107.101    108.836     -1.735      0.034      0.516
 P1   P1A #20    S1A   25   25   72    0     111.632    106.612      5.020      0.474      0.890
 P1   P1A #20    C1A   25   25    1    0     111.486    100.707     10.779      2.007      0.852
 P1   P1A #20    C5A   25   25    1    0     105.825    100.707      5.118      0.472      0.852
 S1A  P1A #20    C1A   72   25    1    0     112.980    111.306      1.674      0.059      0.976
 S1A  P1A #20    C5A   72   25    1    0     112.023    111.306      0.717      0.011      0.976
 C1A  P1A #20    C5A    1   25    1    0     102.315     99.158      3.157      0.229      1.072
 P1A  C1A #22    C2A   25    1    1    0     110.607    112.356     -1.749      0.055      0.803
 P1A  C1A #22    C3A   25    1    1    0     110.207    112.356     -2.149      0.083      0.803
 P1A  C1A #22    C4A   25    1    1    0     113.468    112.356      1.112      0.022      0.803
 C2A  C1A #22    C3A    1    1    1    0     107.775    109.608     -1.833      0.063      0.851
 C2A  C1A #22    C4A    1    1    1    0     108.132    109.608     -1.476      0.041      0.851
 C3A  C1A #22    C4A    1    1    1    0     106.413    109.608     -3.195      0.195      0.851
 P1A  C5A #23    H10A  25    1    5    0     110.915    109.486      1.429      0.022      0.487
 P1A  C5A #23    H11A  25    1    5    0     111.593    109.486      2.107      0.047      0.487
 P1A  C5A #23    H12A  25    1    5    0     110.701    109.486      1.215      0.016      0.487
 H10A C5A #23    H11A   5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 H10A C5A #23    H12A   5    1    5    0     108.474    108.836     -0.362      0.001      0.516
 H11A C5A #23    H12A   5    1    5    0     107.100    108.836     -1.736      0.034      0.516
 C1A  C2A #24    H1A    1    1    5    0     111.341    110.549      0.792      0.009      0.636
 C1A  C2A #24    H2A    1    1    5    0     110.778    110.549      0.229      0.001      0.636
 C1A  C2A #24    H3A    1    1    5    0     111.488    110.549      0.939      0.012      0.636
 H1A  C2A #24    H2A    5    1    5    0     108.176    108.836     -0.660      0.005      0.516
 H1A  C2A #24    H3A    5    1    5    0     107.920    108.836     -0.916      0.010      0.516
 H2A  C2A #24    H3A    5    1    5    0     106.957    108.836     -1.879      0.040      0.516
 C1A  C3A #25    H4A    1    1    5    0     111.402    110.549      0.853      0.010      0.636
 C1A  C3A #25    H5A    1    1    5    0     111.134    110.549      0.585      0.005      0.636
 C1A  C3A #25    H6A    1    1    5    0     111.624    110.549      1.075      0.016      0.636
 H4A  C3A #25    H5A    5    1    5    0     107.777    108.836     -1.059      0.013      0.516
 H4A  C3A #25    H6A    5    1    5    0     106.946    108.836     -1.890      0.041      0.516
 H5A  C3A #25    H6A    5    1    5    0     107.746    108.836     -1.090      0.014      0.516
 C1A  C4A #26    H7A    1    1    5    0     111.113    110.549      0.564      0.004      0.636
 C1A  C4A #26    H8A    1    1    5    0     112.013    110.549      1.464      0.030      0.636
 C1A  C4A #26    H9A    1    1    5    0     111.682    110.549      1.133      0.018      0.636
 H7A  C4A #26    H8A    5    1    5    0     106.969    108.836     -1.867      0.040      0.516
 H7A  C4A #26    H9A    5    1    5    0     107.054    108.836     -1.782      0.036      0.516
 H8A  C4A #26    H9A    5    1    5    0     107.745    108.836     -1.091      0.014      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.3124


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      C1    72   25    1    0     112.980      1.674      0.015      0.015      0.250
 C1   P1 #1      S1     1   25   72    0     112.980      1.674      0.076      0.079      0.250
 S1   P1 #1      C5    72   25    1    0     112.022      0.716      0.015      0.007      0.250
 C5   P1 #1      S1     1   25   72    0     112.022      0.716     -0.002     -0.001      0.250
 S1   P1 #1      P1A   72   25   25    0     111.632      5.020      0.015      0.046      0.250
 P1A  P1 #1      S1    25   25   72    0     111.632      5.020      0.014      0.044      0.250
 C1   P1 #1      C5     1   25    1    0     102.316      3.158      0.076      0.180      0.300
 C5   P1 #1      C1     1   25    1    0     102.316      3.158     -0.002     -0.004      0.300
 C1   P1 #1      P1A    1   25   25    0     111.486     10.779      0.076      0.511      0.250
 P1A  P1 #1      C1    25   25    1    0     111.486     10.779      0.014      0.095      0.250
 C5   P1 #1      P1A    1   25   25    0     105.825      5.118     -0.002     -0.006      0.250
 P1A  P1 #1      C5    25   25    1    0     105.825      5.118      0.014      0.045      0.250
 P1   C1 #3      C2    25    1    1    0     110.607     -1.749      0.076     -0.166      0.500
 C2   C1 #3      P1     1    1   25    0     110.607     -1.749      0.028     -0.036      0.300
 P1   C1 #3      C3    25    1    1    0     110.208     -2.148      0.076     -0.204      0.500
 C3   C1 #3      P1     1    1   25    0     110.208     -2.148      0.040     -0.064      0.300
 P1   C1 #3      C4    25    1    1    0     113.467      1.111      0.076      0.105      0.500
 C4   C1 #3      P1     1    1   25    0     113.467      1.111      0.031      0.026      0.300
 C2   C1 #3      C3     1    1    1    0     107.775     -1.833      0.028     -0.026      0.206
 C3   C1 #3      C2     1    1    1    0     107.775     -1.833      0.040     -0.038      0.206
 C2   C1 #3      C4     1    1    1    0     108.131     -1.477      0.028     -0.021      0.206
 C4   C1 #3      C2     1    1    1    0     108.131     -1.477      0.031     -0.024      0.206
 C3   C1 #3      C4     1    1    1    0     106.412     -3.196      0.040     -0.066      0.206
 C4   C1 #3      C3     1    1    1    0     106.412     -3.196      0.031     -0.051      0.206
 C1   C2 #4      H1     1    1    5    0     111.341      0.792      0.028      0.012      0.227
 H1   C2 #4      C1     5    1    1    0     111.341      0.792      0.001      0.000      0.070
 C1   C2 #4      H2     1    1    5    0     110.777      0.228      0.028      0.004      0.227
 H2   C2 #4      C1     5    1    1    0     110.777      0.228     -0.001      0.000      0.070
 C1   C2 #4      H3     1    1    5    0     111.489      0.940      0.028      0.015      0.227
 H3   C2 #4      C1     5    1    1    0     111.489      0.940      0.003      0.001      0.070
 H1   C2 #4      H2     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 H2   C2 #4      H1     5    1    5    0     108.177     -0.659     -0.001      0.000      0.115
 H1   C2 #4      H3     5    1    5    0     107.919     -0.917      0.001      0.000      0.115
 H3   C2 #4      H1     5    1    5    0     107.919     -0.917      0.003     -0.001      0.115
 H2   C2 #4      H3     5    1    5    0     106.957     -1.879     -0.001      0.000      0.115
 H3   C2 #4      H2     5    1    5    0     106.957     -1.879      0.003     -0.002      0.115
 C1   C3 #5      H4     1    1    5    0     111.402      0.853      0.040      0.019      0.227
 H4   C3 #5      C1     5    1    1    0     111.402      0.853      0.003      0.000      0.070
 C1   C3 #5      H5     1    1    5    0     111.134      0.585      0.040      0.013      0.227
 H5   C3 #5      C1     5    1    1    0     111.134      0.585      0.001      0.000      0.070
 C1   C3 #5      H6     1    1    5    0     111.624      1.075      0.040      0.024      0.227
 H6   C3 #5      C1     5    1    1    0     111.624      1.075      0.001      0.000      0.070
 H4   C3 #5      H5     5    1    5    0     107.777     -1.059      0.003     -0.001      0.115
 H5   C3 #5      H4     5    1    5    0     107.777     -1.059      0.001      0.000      0.115
 H4   C3 #5      H6     5    1    5    0     106.947     -1.889      0.003     -0.002      0.115
 H6   C3 #5      H4     5    1    5    0     106.947     -1.889      0.001     -0.001      0.115
 H5   C3 #5      H6     5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H6   C3 #5      H5     5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 C1   C4 #6      H7     1    1    5    0     111.114      0.565      0.031      0.010      0.227
 H7   C4 #6      C1     5    1    1    0     111.114      0.565      0.004      0.000      0.070
 C1   C4 #6      H8     1    1    5    0     112.013      1.464      0.031      0.026      0.227
 H8   C4 #6      C1     5    1    1    0     112.013      1.464     -0.005     -0.001      0.070
 C1   C4 #6      H9     1    1    5    0     111.686      1.137      0.031      0.020      0.227
 H9   C4 #6      C1     5    1    1    0     111.686      1.137      0.001      0.000      0.070
 H7   C4 #6      H8     5    1    5    0     106.968     -1.868      0.004     -0.002      0.115
 H8   C4 #6      H7     5    1    5    0     106.968     -1.868     -0.005      0.002      0.115
 H7   C4 #6      H9     5    1    5    0     107.051     -1.785      0.004     -0.002      0.115
 H9   C4 #6      H7     5    1    5    0     107.051     -1.785      0.001     -0.001      0.115
 H8   C4 #6      H9     5    1    5    0     107.743     -1.093     -0.005      0.001      0.115
 H9   C4 #6      H8     5    1    5    0     107.743     -1.093      0.001      0.000      0.115
 P1   C5 #7      H10   25    1    5    0     110.915      1.429     -0.002     -0.002      0.350
 H10  C5 #7      P1     5    1   25    0     110.915      1.429     -0.001      0.000      0.050
 P1   C5 #7      H11   25    1    5    0     111.593      2.107     -0.002     -0.003      0.350
 H11  C5 #7      P1     5    1   25    0     111.593      2.107     -0.002     -0.001      0.050
 P1   C5 #7      H12   25    1    5    0     110.702      1.216     -0.002     -0.002      0.350
 H12  C5 #7      P1     5    1   25    0     110.702      1.216      0.001      0.000      0.050
 H10  C5 #7      H11    5    1    5    0     107.906     -0.930     -0.001      0.000      0.115
 H11  C5 #7      H10    5    1    5    0     107.906     -0.930     -0.002      0.001      0.115
 H10  C5 #7      H12    5    1    5    0     108.473     -0.363     -0.001      0.000      0.115
 H12  C5 #7      H10    5    1    5    0     108.473     -0.363      0.001      0.000      0.115
 H11  C5 #7      H12    5    1    5    0     107.101     -1.735     -0.002      0.001      0.115
 H12  C5 #7      H11    5    1    5    0     107.101     -1.735      0.001      0.000      0.115
 P1   P1A #20    S1A   25   25   72    0     111.632      5.020      0.014      0.044      0.250
 S1A  P1A #20    P1    72   25   25    0     111.632      5.020      0.015      0.046      0.250
 P1   P1A #20    C1A   25   25    1    0     111.486     10.779      0.014      0.095      0.250
 C1A  P1A #20    P1     1   25   25    0     111.486     10.779      0.076      0.511      0.250
 P1   P1A #20    C5A   25   25    1    0     105.825      5.118      0.014      0.045      0.250
 C5A  P1A #20    P1     1   25   25    0     105.825      5.118     -0.002     -0.006      0.250
 S1A  P1A #20    C1A   72   25    1    0     112.980      1.674      0.015      0.015      0.250
 C1A  P1A #20    S1A    1   25   72    0     112.980      1.674      0.076      0.079      0.250
 S1A  P1A #20    C5A   72   25    1    0     112.023      0.717      0.015      0.007      0.250
 C5A  P1A #20    S1A    1   25   72    0     112.023      0.717     -0.002     -0.001      0.250
 C1A  P1A #20    C5A    1   25    1    0     102.315      3.157      0.076      0.180      0.300
 C5A  P1A #20    C1A    1   25    1    0     102.315      3.157     -0.002     -0.004      0.300
 P1A  C1A #22    C2A   25    1    1    0     110.607     -1.749      0.076     -0.166      0.500
 C2A  C1A #22    P1A    1    1   25    0     110.607     -1.749      0.028     -0.036      0.300
 P1A  C1A #22    C3A   25    1    1    0     110.207     -2.149      0.076     -0.204      0.500
 C3A  C1A #22    P1A    1    1   25    0     110.207     -2.149      0.040     -0.064      0.300
 P1A  C1A #22    C4A   25    1    1    0     113.468      1.112      0.076      0.105      0.500
 C4A  C1A #22    P1A    1    1   25    0     113.468      1.112      0.031      0.026      0.300
 C2A  C1A #22    C3A    1    1    1    0     107.775     -1.833      0.028     -0.026      0.206
 C3A  C1A #22    C2A    1    1    1    0     107.775     -1.833      0.040     -0.038      0.206
 C2A  C1A #22    C4A    1    1    1    0     108.132     -1.476      0.028     -0.021      0.206
 C4A  C1A #22    C2A    1    1    1    0     108.132     -1.476      0.031     -0.024      0.206
 C3A  C1A #22    C4A    1    1    1    0     106.413     -3.195      0.040     -0.066      0.206
 C4A  C1A #22    C3A    1    1    1    0     106.413     -3.195      0.031     -0.051      0.206
 P1A  C5A #23    H10A  25    1    5    0     110.915      1.429     -0.002     -0.002      0.350
 H10A C5A #23    P1A    5    1   25    0     110.915      1.429     -0.001      0.000      0.050
 P1A  C5A #23    H11A  25    1    5    0     111.593      2.107     -0.002     -0.003      0.350
 H11A C5A #23    P1A    5    1   25    0     111.593      2.107     -0.002     -0.001      0.050
 P1A  C5A #23    H12A  25    1    5    0     110.701      1.215     -0.002     -0.002      0.350
 H12A C5A #23    P1A    5    1   25    0     110.701      1.215      0.001      0.000      0.050
 H10A C5A #23    H11A   5    1    5    0     107.907     -0.929     -0.001      0.000      0.115
 H11A C5A #23    H10A   5    1    5    0     107.907     -0.929     -0.002      0.001      0.115
 H10A C5A #23    H12A   5    1    5    0     108.474     -0.362     -0.001      0.000      0.115
 H12A C5A #23    H10A   5    1    5    0     108.474     -0.362      0.001      0.000      0.115
 H11A C5A #23    H12A   5    1    5    0     107.100     -1.736     -0.002      0.001      0.115
 H12A C5A #23    H11A   5    1    5    0     107.100     -1.736      0.001      0.000      0.115
 C1A  C2A #24    H1A    1    1    5    0     111.341      0.792      0.028      0.013      0.227
 H1A  C2A #24    C1A    5    1    1    0     111.341      0.792      0.001      0.000      0.070
 C1A  C2A #24    H2A    1    1    5    0     110.778      0.229      0.028      0.004      0.227
 H2A  C2A #24    C1A    5    1    1    0     110.778      0.229     -0.001      0.000      0.070
 C1A  C2A #24    H3A    1    1    5    0     111.488      0.939      0.028      0.015      0.227
 H3A  C2A #24    C1A    5    1    1    0     111.488      0.939      0.003      0.001      0.070
 H1A  C2A #24    H2A    5    1    5    0     108.176     -0.660      0.001      0.000      0.115
 H2A  C2A #24    H1A    5    1    5    0     108.176     -0.660     -0.001      0.000      0.115
 H1A  C2A #24    H3A    5    1    5    0     107.920     -0.916      0.001      0.000      0.115
 H3A  C2A #24    H1A    5    1    5    0     107.920     -0.916      0.003     -0.001      0.115
 H2A  C2A #24    H3A    5    1    5    0     106.957     -1.879     -0.001      0.000      0.115
 H3A  C2A #24    H2A    5    1    5    0     106.957     -1.879      0.003     -0.002      0.115
 C1A  C3A #25    H4A    1    1    5    0     111.402      0.853      0.040      0.019      0.227
 H4A  C3A #25    C1A    5    1    1    0     111.402      0.853      0.003      0.000      0.070
 C1A  C3A #25    H5A    1    1    5    0     111.134      0.585      0.040      0.013      0.227
 H5A  C3A #25    C1A    5    1    1    0     111.134      0.585      0.001      0.000      0.070
 C1A  C3A #25    H6A    1    1    5    0     111.624      1.075      0.040      0.024      0.227
 H6A  C3A #25    C1A    5    1    1    0     111.624      1.075      0.001      0.000      0.070
 H4A  C3A #25    H5A    5    1    5    0     107.777     -1.059      0.003     -0.001      0.115
 H5A  C3A #25    H4A    5    1    5    0     107.777     -1.059      0.001      0.000      0.115
 H4A  C3A #25    H6A    5    1    5    0     106.946     -1.890      0.003     -0.002      0.115
 H6A  C3A #25    H4A    5    1    5    0     106.946     -1.890      0.001     -0.001      0.115
 H5A  C3A #25    H6A    5    1    5    0     107.746     -1.090      0.001      0.000      0.115
 H6A  C3A #25    H5A    5    1    5    0     107.746     -1.090      0.001      0.000      0.115
 C1A  C4A #26    H7A    1    1    5    0     111.113      0.564      0.031      0.010      0.227
 H7A  C4A #26    C1A    5    1    1    0     111.113      0.564      0.004      0.000      0.070
 C1A  C4A #26    H8A    1    1    5    0     112.013      1.464      0.031      0.026      0.227
 H8A  C4A #26    C1A    5    1    1    0     112.013      1.464     -0.005     -0.001      0.070
 C1A  C4A #26    H9A    1    1    5    0     111.682      1.133      0.031      0.020      0.227
 H9A  C4A #26    C1A    5    1    1    0     111.682      1.133      0.001      0.000      0.070
 H7A  C4A #26    H8A    5    1    5    0     106.969     -1.867      0.004     -0.002      0.115
 H8A  C4A #26    H7A    5    1    5    0     106.969     -1.867     -0.005      0.002      0.115
 H7A  C4A #26    H9A    5    1    5    0     107.054     -1.782      0.004     -0.002      0.115
 H9A  C4A #26    H7A    5    1    5    0     107.054     -1.782      0.001      0.000      0.115
 H8A  C4A #26    H9A    5    1    5    0     107.745     -1.091     -0.005      0.001      0.115
 H9A  C4A #26    H8A    5    1    5    0     107.745     -1.091      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1549


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #3      C2 #4      H1       25   1   1   5     0      48.848     0.024   0.000   0.000   0.295
 P1   C1 #3      C2 #4      H2       25   1   1   5     0     -71.581     0.026   0.000   0.000   0.295
 P1   C1 #3      C2 #4      H3       25   1   1   5     0     169.433     0.022   0.000   0.000   0.295
 P1   C1 #3      C3 #5      H4       25   1   1   5     0     174.954     0.005   0.000   0.000   0.295
 P1   C1 #3      C3 #5      H5       25   1   1   5     0      54.751     0.006   0.000   0.000   0.295
 P1   C1 #3      C3 #5      H6       25   1   1   5     0     -65.564     0.006   0.000   0.000   0.295
 P1   C1 #3      C4 #6      H7       25   1   1   5     0     178.779     0.000   0.000   0.000   0.295
 P1   C1 #3      C4 #6      H8       25   1   1   5     0      59.204     0.000   0.000   0.000   0.295
 P1   C1 #3      C4 #6      H9       25   1   1   5     0     -61.761     0.001   0.000   0.000   0.295
 P1   P1A #20    C1A #22    C2A      25  25   1   1     0     -49.420     0.022   0.000   0.000   0.300
 P1   P1A #20    C1A #22    C3A      25  25   1   1     0    -168.494     0.026   0.000   0.000   0.300
 P1   P1A #20    C1A #22    C4A      25  25   1   1     0      72.295     0.030   0.000   0.000   0.300
 P1   P1A #20    C5A #23    H10A     25  25   1   5     0     -47.040     0.033   0.000   0.000   0.300
 P1   P1A #20    C5A #23    H11A     25  25   1   5     0      73.308     0.035   0.000   0.000   0.300
 P1   P1A #20    C5A #23    H12A     25  25   1   5     0    -167.507     0.031   0.000   0.000   0.300
 S1   P1 #1      C1 #3      C2       72  25   1   1     0     -77.253     0.057   0.000   0.000   0.300
 S1   P1 #1      C1 #3      C3       72  25   1   1     0      41.822     0.063   0.000   0.000   0.300
 S1   P1 #1      C1 #3      C4       72  25   1   1     0     161.032     0.068   0.000   0.000   0.300
 S1   P1 #1      C5 #7      H10      72  25   1   5     0     168.907     0.020   0.000   0.000   0.243
 S1   P1 #1      C5 #7      H11      72  25   1   5     0      48.560     0.021   0.000   0.000   0.243
 S1   P1 #1      C5 #7      H12      72  25   1   5     0     -70.626     0.018   0.000   0.000   0.243
 S1   P1 #1      P1A #20    S1A      72  25  25  72     0     180.000     0.000   0.000   0.000   0.267
 S1   P1 #1      P1A #20    C1A      72  25  25   1     0     -52.595     0.010   0.000   0.000   0.267
 S1   P1 #1      P1A #20    C5A      72  25  25   1     0      57.882     0.001   0.000   0.000   0.267
 C1   P1 #1      C5 #7      H10       1  25   1   5     0     -69.803     0.149   0.000   0.152   0.235
 C1   P1 #1      C5 #7      H11       1  25   1   5     0     169.849     0.021   0.000   0.152   0.235
 C1   P1 #1      C5 #7      H12       1  25   1   5     0      50.663     0.105   0.000   0.152   0.235
 C1   P1 #1      P1A #20    S1A       1  25  25  72     0      52.595     0.010   0.000   0.000   0.267
 C1   P1 #1      P1A #20    C1A       1  25  25   1     0    -180.000     0.000   0.000   0.000   0.267
 C1   P1 #1      P1A #20    C5A       1  25  25   1     0     -69.524     0.016   0.000   0.000   0.267
 C2   C1 #3      P1 #1      C5        1   1  25   1     0     162.119     0.028   0.000  -0.207   0.232
 C2   C1 #3      P1 #1      P1A       1   1  25  25     0      49.419     0.022   0.000   0.000   0.300
 C2   C1 #3      C3 #5      H4        1   1   1   5     0     -64.259    -0.050   0.639  -0.630   0.264
 C2   C1 #3      C3 #5      H5        1   1   1   5     0     175.538     0.001   0.639  -0.630   0.264
 C2   C1 #3      C3 #5      H6        1   1   1   5     0      55.223     0.081   0.639  -0.630   0.264
 C2   C1 #3      C4 #6      H7        1   1   1   5     0      55.693     0.073   0.639  -0.630   0.264
 C2   C1 #3      C4 #6      H8        1   1   1   5     0     -63.882    -0.045   0.639  -0.630   0.264
 C2   C1 #3      C4 #6      H9        1   1   1   5     0     175.153     0.001   0.639  -0.630   0.264
 C3   C1 #3      P1 #1      C5        1   1  25   1     0     -78.806    -0.147   0.000  -0.207   0.232
 C3   C1 #3      P1 #1      P1A       1   1  25  25     0     168.494     0.026   0.000   0.000   0.300
 C3   C1 #3      C2 #4      H1        1   1   1   5     0     -71.688    -0.124   0.639  -0.630   0.264
 C3   C1 #3      C2 #4      H2        1   1   1   5     0     167.883     0.005   0.639  -0.630   0.264
 C3   C1 #3      C2 #4      H3        1   1   1   5     0      48.897     0.194   0.639  -0.630   0.264
 C3   C1 #3      C4 #6      H7        1   1   1   5     0     -59.859     0.009   0.639  -0.630   0.264
 C3   C1 #3      C4 #6      H8        1   1   1   5     0    -179.434     0.000   0.639  -0.630   0.264
 C3   C1 #3      C4 #6      H9        1   1   1   5     0      59.601     0.013   0.639  -0.630   0.264
 C4   C1 #3      P1 #1      C5        1   1  25   1     0      40.404    -0.031   0.000  -0.207   0.232
 C4   C1 #3      P1 #1      P1A       1   1  25  25     0     -72.295     0.030   0.000   0.000   0.300
 C4   C1 #3      C2 #4      H1        1   1   1   5     0     173.654     0.001   0.639  -0.630   0.264
 C4   C1 #3      C2 #4      H2        1   1   1   5     0      53.226     0.115   0.639  -0.630   0.264
 C4   C1 #3      C2 #4      H3        1   1   1   5     0     -65.761    -0.067   0.639  -0.630   0.264
 C4   C1 #3      C3 #5      H4        1   1   1   5     0      51.533     0.145   0.639  -0.630   0.264
 C4   C1 #3      C3 #5      H5        1   1   1   5     0     -68.670    -0.098   0.639  -0.630   0.264
 C4   C1 #3      C3 #5      H6        1   1   1   5     0     171.015     0.003   0.639  -0.630   0.264
 C5   P1 #1      P1A #20    S1A       1  25  25  72     0     -57.882     0.001   0.000   0.000   0.267
 C5   P1 #1      P1A #20    C1A       1  25  25   1     0      69.524     0.016   0.000   0.000   0.267
 C5   P1 #1      P1A #20    C5A       1  25  25   1     0    -180.000     0.000   0.000   0.000   0.267
 H10  C5 #7      P1 #1      P1A       5   1  25  25     0      47.039     0.033   0.000   0.000   0.300
 H11  C5 #7      P1 #1      P1A       5   1  25  25     0     -73.308     0.035   0.000   0.000   0.300
 H12  C5 #7      P1 #1      P1A       5   1  25  25     0     167.506     0.031   0.000   0.000   0.300
 P1A  C1A #22    C2A #24    H1A      25   1   1   5     0     -48.847     0.024   0.000   0.000   0.295
 P1A  C1A #22    C2A #24    H2A      25   1   1   5     0      71.579     0.026   0.000   0.000   0.295
 P1A  C1A #22    C2A #24    H3A      25   1   1   5     0    -169.434     0.022   0.000   0.000   0.295
 P1A  C1A #22    C3A #25    H4A      25   1   1   5     0    -174.955     0.005   0.000   0.000   0.295
 P1A  C1A #22    C3A #25    H5A      25   1   1   5     0     -54.751     0.006   0.000   0.000   0.295
 P1A  C1A #22    C3A #25    H6A      25   1   1   5     0      65.564     0.006   0.000   0.000   0.295
 P1A  C1A #22    C4A #26    H7A      25   1   1   5     0    -178.779     0.000   0.000   0.000   0.295
 P1A  C1A #22    C4A #26    H8A      25   1   1   5     0     -59.204     0.000   0.000   0.000   0.295
 P1A  C1A #22    C4A #26    H9A      25   1   1   5     0      61.760     0.001   0.000   0.000   0.295
 S1A  P1A #20    C1A #22    C2A      72  25   1   1     0      77.253     0.057   0.000   0.000   0.300
 S1A  P1A #20    C1A #22    C3A      72  25   1   1     0     -41.821     0.063   0.000   0.000   0.300
 S1A  P1A #20    C1A #22    C4A      72  25   1   1     0    -161.033     0.068   0.000   0.000   0.300
 S1A  P1A #20    C5A #23    H10A     72  25   1   5     0    -168.907     0.020   0.000   0.000   0.243
 S1A  P1A #20    C5A #23    H11A     72  25   1   5     0     -48.560     0.021   0.000   0.000   0.243
 S1A  P1A #20    C5A #23    H12A     72  25   1   5     0      70.625     0.018   0.000   0.000   0.243
 C1A  P1A #20    C5A #23    H10A      1  25   1   5     0      69.803     0.149   0.000   0.152   0.235
 C1A  P1A #20    C5A #23    H11A      1  25   1   5     0    -169.849     0.021   0.000   0.152   0.235
 C1A  P1A #20    C5A #23    H12A      1  25   1   5     0     -50.664     0.105   0.000   0.152   0.235
 C5A  P1A #20    C1A #22    C2A       1  25   1   1     0    -162.119     0.028   0.000  -0.207   0.232
 C5A  P1A #20    C1A #22    C3A       1  25   1   1     0      78.807    -0.147   0.000  -0.207   0.232
 C5A  P1A #20    C1A #22    C4A       1  25   1   1     0     -40.404    -0.031   0.000  -0.207   0.232
 C2A  C1A #22    C3A #25    H4A       1   1   1   5     0      64.259    -0.050   0.639  -0.630   0.264
 C2A  C1A #22    C3A #25    H5A       1   1   1   5     0    -175.537     0.001   0.639  -0.630   0.264
 C2A  C1A #22    C3A #25    H6A       1   1   1   5     0     -55.222     0.081   0.639  -0.630   0.264
 C2A  C1A #22    C4A #26    H7A       1   1   1   5     0     -55.692     0.073   0.639  -0.630   0.264
 C2A  C1A #22    C4A #26    H8A       1   1   1   5     0      63.882    -0.045   0.639  -0.630   0.264
 C2A  C1A #22    C4A #26    H9A       1   1   1   5     0    -175.154     0.001   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H1A       1   1   1   5     0      71.688    -0.124   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H2A       1   1   1   5     0    -167.886     0.005   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H3A       1   1   1   5     0     -48.899     0.193   0.639  -0.630   0.264
 C3A  C1A #22    C4A #26    H7A       1   1   1   5     0      59.860     0.009   0.639  -0.630   0.264
 C3A  C1A #22    C4A #26    H8A       1   1   1   5     0     179.434     0.000   0.639  -0.630   0.264
 C3A  C1A #22    C4A #26    H9A       1   1   1   5     0     -59.601     0.013   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H1A       1   1   1   5     0    -173.654     0.001   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H2A       1   1   1   5     0     -53.228     0.115   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H3A       1   1   1   5     0      65.759    -0.067   0.639  -0.630   0.264
 C4A  C1A #22    C3A #25    H4A       1   1   1   5     0     -51.534     0.145   0.639  -0.630   0.264
 C4A  C1A #22    C3A #25    H5A       1   1   1   5     0      68.670    -0.098   0.639  -0.630   0.264
 C4A  C1A #22    C3A #25    H6A       1   1   1   5     0    -171.015     0.003   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     1.8462


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.289    19.723    64.253   -44.530    21.720     1.846

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      S1 #2       3.793    0.105    0.712   -0.608    0.000  4.393  0.117 
 C3 #5      S1 #2       3.409    1.128    2.337   -1.209    0.000  4.393  0.117 
 C4 #6      S1 #2       4.556   -0.111    0.073   -0.184    0.000  4.393  0.117 
 C5 #7      C2 #4       4.234   -0.058    0.026   -0.084    0.000  3.938  0.068 
 C5 #7      C3 #5       3.479    0.011    0.314   -0.304    0.000  3.938  0.068 
 C5 #7      C4 #6       3.104    0.516    1.151   -0.635    0.000  3.938  0.068 
 H1 #8      P1 #1       2.921    0.105    0.462   -0.357    0.000  3.449  0.061 
 H1 #8      S1 #2       3.321    0.252    0.587   -0.334    0.000  4.182  0.037 
 H1 #8      C3 #5       2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H1 #8      C4 #6       3.458   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H2 #9      P1 #1       3.116   -0.020    0.215   -0.235    0.000  3.449  0.061 
 H2 #9      S1 #2       4.351   -0.035    0.022   -0.058    0.000  4.182  0.037 
 H2 #9      C3 #5       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H2 #9      C4 #6       2.676    0.488    0.870   -0.382    0.000  3.599  0.028 
 H3 #10     P1 #1       3.802   -0.047    0.017   -0.064    0.000  3.449  0.061 
 H3 #10     C3 #5       2.654    0.543    0.946   -0.403    0.000  3.599  0.028 
 H3 #10     C4 #6       2.791    0.274    0.565   -0.292    0.000  3.599  0.028 
 H4 #11     P1 #1       3.811   -0.046    0.017   -0.063    0.000  3.449  0.061 
 H4 #11     S1 #2       4.473   -0.032    0.016   -0.048    0.000  4.182  0.037 
 H4 #11     C2 #4       2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H4 #11     C4 #6       2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4 #11     H3 #10      2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H5 #12     P1 #1       2.969    0.061    0.383   -0.321    0.000  3.449  0.061 
 H5 #12     S1 #2       3.507    0.085    0.320   -0.235    0.000  4.182  0.037 
 H5 #12     C2 #4       3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5 #12     C4 #6       2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H5 #12     C5 #7       3.058    0.044    0.206   -0.162    0.000  3.599  0.028 
 H6 #13     P1 #1       3.074   -0.003    0.254   -0.257    0.000  3.449  0.061 
 H6 #13     S1 #2       3.011    0.964    1.590   -0.626    0.000  4.182  0.037 
 H6 #13     C2 #4       2.708    0.420    0.774   -0.354    0.000  3.599  0.028 
 H6 #13     C4 #6       3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H6 #13     H1 #8       2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H6 #13     H3 #10      2.891   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7 #14     P1 #1       3.845   -0.045    0.015   -0.059    0.000  3.449  0.061 
 H7 #14     C2 #4       2.704    0.428    0.785   -0.358    0.000  3.599  0.028 
 H7 #14     C3 #5       2.711    0.413    0.765   -0.352    0.000  3.599  0.028 
 H7 #14     H2 #9       2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H7 #14     H3 #10      2.555    0.022    0.137   -0.115    0.000  2.970  0.022 
 H7 #14     H4 #11      2.424    0.089    0.250   -0.161    0.000  2.970  0.022 
 H8 #15     P1 #1       3.082   -0.007    0.245   -0.252    0.000  3.449  0.061 
 H8 #15     C2 #4       2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H8 #15     C3 #5       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H8 #15     C5 #7       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H8 #15     H2 #9       2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H9 #16     P1 #1       3.101   -0.015    0.228   -0.242    0.000  3.449  0.061 
 H9 #16     C2 #4       3.461   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H9 #16     C3 #5       2.716    0.403    0.750   -0.348    0.000  3.599  0.028 
 H9 #16     C5 #7       2.690    0.457    0.826   -0.369    0.000  3.599  0.028 
 H9 #16     H4 #11      2.951   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H9 #16     H5 #12      2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 H10 #17    S1 #2       4.077   -0.037    0.052   -0.088    0.000  4.182  0.037 
 H10 #17    C1 #3       3.146    0.013    0.148   -0.135    0.000  3.599  0.028 
 H10 #17    C4 #6       2.864    0.183    0.431   -0.247    0.000  3.599  0.028 
 H10 #17    H8 #15      2.817   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H10 #17    H9 #16      2.374    0.130    0.314   -0.184    0.000  2.970  0.022 
 H11 #18    S1 #2       3.253    0.349    0.731   -0.382    0.000  4.182  0.037 
 H11 #18    C1 #3       3.863   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H12 #19    S1 #2       3.424    0.145    0.419   -0.275    0.000  4.182  0.037 
 H12 #19    C1 #3       2.966    0.095    0.292   -0.197    0.000  3.599  0.028 
 H12 #19    C3 #5       3.080    0.035    0.190   -0.155    0.000  3.599  0.028 
 H12 #19    C4 #6       3.132    0.017    0.156   -0.139    0.000  3.599  0.028 
 H12 #19    H5 #12      2.366    0.138    0.327   -0.189    0.000  2.970  0.022 
 H12 #19    H9 #16      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 P1A #20    C2 #4       3.630   -0.111    0.269   -0.380    0.000  3.842  0.131 
 P1A #20    C4 #6       3.964   -0.126    0.088   -0.214    0.000  3.842  0.131 
 P1A #20    H1 #8       3.706   -0.052    0.024   -0.076    0.000  3.449  0.061 
 P1A #20    H2 #9       3.201   -0.042    0.155   -0.197    0.000  3.449  0.061 
 P1A #20    H8 #15      3.497   -0.060    0.051   -0.111    0.000  3.449  0.061 
 P1A #20    H10 #17     3.271   -0.053    0.119   -0.171    0.000  3.449  0.061 
 P1A #20    H11 #18     3.537   -0.059    0.044   -0.103    0.000  3.449  0.061 
 S1A #21    S1 #2       5.210   -0.202    0.069   -0.271   21.720  4.695  0.268 
 S1A #21    C1 #3       4.010   -0.058    0.366   -0.424    0.000  4.393  0.117 
 S1A #21    C2 #4       4.212   -0.109    0.199   -0.307    0.000  4.393  0.117 
 S1A #21    C4 #6       3.767    0.136    0.771   -0.635    0.000  4.393  0.117 
 S1A #21    C5 #7       3.889    0.013    0.530   -0.517    0.000  4.393  0.117 
 S1A #21    H2 #9       3.469    0.110    0.362   -0.252    0.000  4.182  0.037 
 S1A #21    H7 #14      4.580   -0.030    0.011   -0.041    0.000  4.182  0.037 
 S1A #21    H8 #15      2.862    1.681    2.546   -0.865    0.000  4.182  0.037 
 S1A #21    H9 #16      4.189   -0.037    0.037   -0.074    0.000  4.182  0.037 
 S1A #21    H10 #17     3.310    0.266    0.608   -0.341    0.000  4.182  0.037 
 S1A #21    H11 #18     4.341   -0.035    0.023   -0.059    0.000  4.182  0.037 
 C1A #22    S1 #2       4.010   -0.058    0.366   -0.424    0.000  4.393  0.117 
 C1A #22    C5 #7       3.985   -0.067    0.058   -0.125    0.000  3.938  0.068 
 C1A #22    H11 #18     3.707   -0.027    0.019   -0.046    0.000  3.599  0.028 
 C5A #23    S1 #2       3.889    0.013    0.530   -0.517    0.000  4.393  0.117 
 C5A #23    C1 #3       3.985   -0.067    0.058   -0.125    0.000  3.938  0.068 
 C5A #23    C2 #4       3.461    0.021    0.336   -0.315    0.000  3.938  0.068 
 C5A #23    H1 #8       3.167    0.008    0.137   -0.129    0.000  3.599  0.028 
 C5A #23    H2 #9       2.937    0.116    0.326   -0.210    0.000  3.599  0.028 
 C2A #24    P1 #1       3.630   -0.111    0.269   -0.380    0.000  3.842  0.131 
 C2A #24    S1 #2       4.212   -0.109    0.199   -0.307    0.000  4.393  0.117 
 C2A #24    C5 #7       3.461    0.021    0.336   -0.315    0.000  3.938  0.068 
 C2A #24    H10 #17     3.591   -0.028    0.029   -0.057    0.000  3.599  0.028 
 C2A #24    H11 #18     2.837    0.214    0.477   -0.263    0.000  3.599  0.028 
 C2A #24    S1A #21     3.793    0.104    0.712   -0.608    0.000  4.393  0.117 
 C2A #24    C5A #23     4.234   -0.058    0.026   -0.084    0.000  3.938  0.068 
 C3A #25    S1A #21     3.409    1.128    2.337   -1.209    0.000  4.393  0.117 
 C3A #25    C5A #23     3.479    0.011    0.314   -0.304    0.000  3.938  0.068 
 C4A #26    P1 #1       3.964   -0.126    0.088   -0.214    0.000  3.842  0.131 
 C4A #26    S1 #2       3.767    0.136    0.771   -0.635    0.000  4.393  0.117 
 C4A #26    S1A #21     4.556   -0.111    0.073   -0.184    0.000  4.393  0.117 
 C4A #26    C5A #23     3.104    0.516    1.151   -0.635    0.000  3.938  0.068 
 H10A #27   P1 #1       3.271   -0.053    0.119   -0.171    0.000  3.449  0.061 
 H10A #27   S1 #2       3.310    0.266    0.608   -0.341    0.000  4.182  0.037 
 H10A #27   C2 #4       3.591   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H10A #27   H1 #8       2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H10A #27   S1A #21     4.077   -0.037    0.052   -0.088    0.000  4.182  0.037 
 H10A #27   C1A #22     3.146    0.013    0.148   -0.135    0.000  3.599  0.028 
 H10A #27   C4A #26     2.864    0.183    0.431   -0.247    0.000  3.599  0.028 
 H11A #28   P1 #1       3.537   -0.059    0.044   -0.103    0.000  3.449  0.061 
 H11A #28   S1 #2       4.341   -0.035    0.023   -0.059    0.000  4.182  0.037 
 H11A #28   C1 #3       3.707   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H11A #28   C2 #4       2.837    0.214    0.477   -0.263    0.000  3.599  0.028 
 H11A #28   H1 #8       2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H11A #28   H2 #9       2.147    0.531    0.883   -0.352    0.000  2.970  0.022 
 H11A #28   S1A #21     3.253    0.349    0.731   -0.382    0.000  4.182  0.037 
 H11A #28   C1A #22     3.863   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H12A #29   S1A #21     3.424    0.145    0.419   -0.275    0.000  4.182  0.037 
 H12A #29   C1A #22     2.966    0.095    0.292   -0.197    0.000  3.599  0.028 
 H12A #29   C3A #25     3.080    0.035    0.190   -0.155    0.000  3.599  0.028 
 H12A #29   C4A #26     3.132    0.017    0.156   -0.139    0.000  3.599  0.028 
 H1A #30    P1 #1       3.706   -0.052    0.024   -0.076    0.000  3.449  0.061 
 H1A #30    C5 #7       3.167    0.008    0.137   -0.129    0.000  3.599  0.028 
 H1A #30    H10 #17     2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H1A #30    H11 #18     2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H1A #30    P1A #20     2.921    0.105    0.462   -0.357    0.000  3.449  0.061 
 H1A #30    S1A #21     3.321    0.252    0.587   -0.334    0.000  4.182  0.037 
 H1A #30    C3A #25     2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H1A #30    C4A #26     3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H2A #31    P1 #1       3.201   -0.042    0.155   -0.197    0.000  3.449  0.061 
 H2A #31    S1 #2       3.469    0.110    0.362   -0.252    0.000  4.182  0.037 
 H2A #31    C5 #7       2.937    0.116    0.326   -0.210    0.000  3.599  0.028 
 H2A #31    H11 #18     2.147    0.531    0.883   -0.352    0.000  2.970  0.022 
 H2A #31    P1A #20     3.116   -0.020    0.215   -0.235    0.000  3.449  0.061 
 H2A #31    S1A #21     4.351   -0.035    0.022   -0.058    0.000  4.182  0.037 
 H2A #31    C3A #25     3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H2A #31    C4A #26     2.676    0.488    0.870   -0.382    0.000  3.599  0.028 
 H3A #32    P1A #20     3.802   -0.047    0.017   -0.064    0.000  3.449  0.061 
 H3A #32    C3A #25     2.654    0.543    0.946   -0.403    0.000  3.599  0.028 
 H3A #32    C4A #26     2.791    0.274    0.565   -0.292    0.000  3.599  0.028 
 H4A #33    P1A #20     3.811   -0.046    0.017   -0.063    0.000  3.449  0.061 
 H4A #33    S1A #21     4.473   -0.032    0.016   -0.048    0.000  4.182  0.037 
 H4A #33    C2A #24     2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H4A #33    C4A #26     2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4A #33    H3A #32     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H5A #34    P1A #20     2.969    0.061    0.383   -0.321    0.000  3.449  0.061 
 H5A #34    S1A #21     3.507    0.085    0.320   -0.235    0.000  4.182  0.037 
 H5A #34    C5A #23     3.058    0.044    0.206   -0.162    0.000  3.599  0.028 
 H5A #34    C2A #24     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5A #34    C4A #26     2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H5A #34    H12A #29    2.366    0.138    0.327   -0.189    0.000  2.970  0.022 
 H6A #35    P1A #20     3.074   -0.003    0.254   -0.257    0.000  3.449  0.061 
 H6A #35    S1A #21     3.011    0.964    1.590   -0.626    0.000  4.182  0.037 
 H6A #35    C2A #24     2.708    0.420    0.774   -0.354    0.000  3.599  0.028 
 H6A #35    C4A #26     3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H6A #35    H1A #30     2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H6A #35    H3A #32     2.891   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7A #36    S1 #2       4.580   -0.030    0.011   -0.041    0.000  4.182  0.037 
 H7A #36    P1A #20     3.845   -0.045    0.015   -0.059    0.000  3.449  0.061 
 H7A #36    C2A #24     2.704    0.428    0.785   -0.358    0.000  3.599  0.028 
 H7A #36    C3A #25     2.711    0.413    0.765   -0.352    0.000  3.599  0.028 
 H7A #36    H2A #31     2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H7A #36    H3A #32     2.555    0.022    0.137   -0.115    0.000  2.970  0.022 
 H7A #36    H4A #33     2.424    0.089    0.250   -0.161    0.000  2.970  0.022 
 H8A #37    P1 #1       3.498   -0.060    0.051   -0.111    0.000  3.449  0.061 
 H8A #37    S1 #2       2.862    1.681    2.546   -0.865    0.000  4.182  0.037 
 H8A #37    P1A #20     3.082   -0.007    0.245   -0.252    0.000  3.449  0.061 
 H8A #37    C5A #23     3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H8A #37    C2A #24     2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H8A #37    C3A #25     3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H8A #37    H10A #27    2.817   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H8A #37    H2A #31     2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H9A #38    S1 #2       4.189   -0.037    0.037   -0.074    0.000  4.182  0.037 
 H9A #38    P1A #20     3.101   -0.014    0.228   -0.242    0.000  3.449  0.061 
 H9A #38    C5A #23     2.690    0.457    0.826   -0.369    0.000  3.599  0.028 
 H9A #38    C2A #24     3.461   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H9A #38    C3A #25     2.716    0.403    0.750   -0.348    0.000  3.599  0.028 
 H9A #38    H10A #27    2.374    0.130    0.314   -0.184    0.000  2.970  0.022 
 H9A #38    H12A #29    2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H9A #38    H4A #33     2.951   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H9A #38    H5A #34     2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BUPSLD10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    P2 #2        25    S1 #3        72    S2 #4        72
 S3 #5        15    C11 #6        1    C12 #7        1    C13 #8        1
 C14 #9        1    C15 #10       1    C21 #11       1    C22 #12       1
 C23 #13       1    C24 #14       1    C25 #15       1    H121 #16      5
 H122 #17      5    H123 #18      5    H131 #19      5    H132 #20      5
 H133 #21      5    H141 #22      5    H142 #23      5    H143 #24      5
 H151 #25      5    H152 #26      5    H153 #27      5    H221 #28      5
 H222 #29      5    H223 #30      5    H231 #31      5    H232 #32      5
 H233 #33      5    H241 #34      5    H242 #35      5    H243 #36      5
 H251 #37      5    H252 #38      5    H253 #39      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PTET   P2 #2       PTET   S1 #3       S-P    S2 #4       S-P 
 S3 #5       S      C11 #6      CR     C12 #7      CR     C13 #8      CR  
 C14 #9      CR     C15 #10     CR     C21 #11     CR     C22 #12     CR  
 C23 #13     CR     C24 #14     CR     C25 #15     CR     H121 #16    HC  
 H122 #17    HC     H123 #18    HC     H131 #19    HC     H132 #20    HC  
 H133 #21    HC     H141 #22    HC     H142 #23    HC     H143 #24    HC  
 H151 #25    HC     H152 #26    HC     H153 #27    HC     H221 #28    HC  
 H222 #29    HC     H223 #30    HC     H231 #31    HC     H232 #32    HC  
 H233 #33    HC     H241 #34    HC     H242 #35    HC     H243 #36    HC  
 H251 #37    HC     H252 #38    HC     H253 #39    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.925    P2 #2      0.925    S1 #3     -0.677    S2 #4     -0.677
 S3 #5     -0.496    C11 #6     0.000    C12 #7     0.000    C13 #8     0.000
 C14 #9     0.000    C15 #10    0.000    C21 #11    0.000    C22 #12    0.000
 C23 #13    0.000    C24 #14    0.000    C25 #15    0.000    H121 #16   0.000
 H122 #17   0.000    H123 #18   0.000    H131 #19   0.000    H132 #20   0.000
 H133 #21   0.000    H141 #22   0.000    H142 #23   0.000    H143 #24   0.000
 H151 #25   0.000    H152 #26   0.000    H153 #27   0.000    H221 #28   0.000
 H222 #29   0.000    H223 #30   0.000    H231 #31   0.000    H232 #32   0.000
 H233 #33   0.000    H241 #34   0.000    H242 #35   0.000    H243 #36   0.000
 H251 #37   0.000    H252 #38   0.000    H253 #39   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    S1 #3      0.000    S2 #4      0.000
 S3 #5      0.000    C11 #6     0.000    C12 #7     0.000    C13 #8     0.000
 C14 #9     0.000    C15 #10    0.000    C21 #11    0.000    C22 #12    0.000
 C23 #13    0.000    C24 #14    0.000    C25 #15    0.000    H121 #16   0.000
 H122 #17   0.000    H123 #18   0.000    H131 #19   0.000    H132 #20   0.000
 H133 #21   0.000    H141 #22   0.000    H142 #23   0.000    H143 #24   0.000
 H151 #25   0.000    H152 #26   0.000    H153 #27   0.000    H221 #28   0.000
 H222 #29   0.000    H223 #30   0.000    H231 #31   0.000    H232 #32   0.000
 H233 #33   0.000    H241 #34   0.000    H242 #35   0.000    H243 #36   0.000
 H251 #37   0.000    H252 #38   0.000    H253 #39   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -16.46525
 
 Bond Stretching          5.38634
 Angle Bending            3.90436
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.75361
 Bond Torsion
     Rotatable Bonds      0.75058
     Ring Bonds           0.00000
     Total Torsion        0.75058
 Nonbonded
     vdW Repulsion       62.75828
     vdW Attraction     -43.96554
     Net vdW             18.79275
 Electrostatic          -44.54566
 
     RMS gradient =  1.69E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      S1 #3         25   72     0      1.964    1.950    0.014     0.050     3.744
 P1 #1      S3 #5         25   15     0      2.111    2.112   -0.001     0.000     2.319
 P1 #1      C11 #6        25    1     0      1.906    1.810    0.096     1.650     2.980
 P1 #1      C15 #10       25    1     0      1.808    1.810   -0.002     0.001     2.980
 P2 #2      S2 #4         25   72     0      1.964    1.950    0.014     0.050     3.744
 P2 #2      S3 #5         25   15     0      2.111    2.112   -0.001     0.000     2.319
 P2 #2      C21 #11       25    1     0      1.906    1.810    0.096     1.650     2.980
 P2 #2      C25 #15       25    1     0      1.808    1.810   -0.002     0.001     2.980
 C11 #6     C12 #7         1    1     0      1.543    1.508    0.035     0.352     4.258
 C11 #6     C13 #8         1    1     0      1.542    1.508    0.034     0.325     4.258
 C11 #6     C14 #9         1    1     0      1.541    1.508    0.033     0.304     4.258
 C12 #7     H121 #16       1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #7     H122 #17       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #7     H123 #18       1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #8     H131 #19       1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #8     H132 #20       1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #8     H133 #21       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #9     H141 #22       1    5     0      1.093    1.093    0.000     0.000     4.766
 C14 #9     H142 #23       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #9     H143 #24       1    5     0      1.096    1.093    0.003     0.003     4.766
 C15 #10    H151 #25       1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #10    H152 #26       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C15 #10    H153 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C21 #11    C22 #12        1    1     0      1.543    1.508    0.035     0.351     4.258
 C21 #11    C23 #13        1    1     0      1.542    1.508    0.034     0.326     4.258
 C21 #11    C24 #14        1    1     0      1.541    1.508    0.033     0.305     4.258
 C22 #12    H221 #28       1    5     0      1.094    1.093    0.001     0.001     4.766
 C22 #12    H222 #29       1    5     0      1.094    1.093    0.001     0.000     4.766
 C22 #12    H223 #30       1    5     0      1.096    1.093    0.003     0.003     4.766
 C23 #13    H231 #31       1    5     0      1.096    1.093    0.003     0.003     4.766
 C23 #13    H232 #32       1    5     0      1.094    1.093    0.001     0.000     4.766
 C23 #13    H233 #33       1    5     0      1.093    1.093    0.000     0.000     4.766
 C24 #14    H241 #34       1    5     0      1.093    1.093    0.000     0.000     4.766
 C24 #14    H242 #35       1    5     0      1.094    1.093    0.001     0.000     4.766
 C24 #14    H243 #36       1    5     0      1.096    1.093    0.003     0.003     4.766
 C25 #15    H251 #37       1    5     0      1.093    1.093    0.000     0.000     4.766
 C25 #15    H252 #38       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C25 #15    H253 #39       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     5.3863


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      S3    72   25   15    0     116.834    119.729     -2.895      0.175      0.933
 S1   P1 #1      C11   72   25    1    0     112.280    111.306      0.974      0.020      0.976
 S1   P1 #1      C15   72   25    1    0     111.752    111.306      0.446      0.004      0.976
 S3   P1 #1      C11   15   25    1    0     104.924    103.431      1.493      0.052      1.074
 S3   P1 #1      C15   15   25    1    0     107.633    103.431      4.202      0.404      1.074
 C11  P1 #1      C15    1   25    1    0     102.194     99.158      3.036      0.212      1.072
 S2   P2 #2      S3    72   25   15    0     116.838    119.729     -2.891      0.174      0.933
 S2   P2 #2      C21   72   25    1    0     112.276    111.306      0.970      0.020      0.976
 S2   P2 #2      C25   72   25    1    0     111.750    111.306      0.444      0.004      0.976
 S3   P2 #2      C21   15   25    1    0     104.925    103.431      1.494      0.052      1.074
 S3   P2 #2      C25   15   25    1    0     107.635    103.431      4.204      0.404      1.074
 C21  P2 #2      C25    1   25    1    0     102.193     99.158      3.035      0.212      1.072
 P1   S3 #5      P2    25   15   25    0     105.751     99.505      6.246      0.775      0.947
 P1   C11 #6     C12   25    1    1    0     109.728    112.356     -2.628      0.124      0.803
 P1   C11 #6     C13   25    1    1    0     111.027    112.356     -1.329      0.031      0.803
 P1   C11 #6     C14   25    1    1    0     111.574    112.356     -0.782      0.011      0.803
 C12  C11 #6     C13    1    1    1    0     108.118    109.608     -1.490      0.042      0.851
 C12  C11 #6     C14    1    1    1    0     108.263    109.608     -1.345      0.034      0.851
 C13  C11 #6     C14    1    1    1    0     108.021    109.608     -1.587      0.048      0.851
 C11  C12 #7     H121   1    1    5    0     111.434    110.549      0.885      0.011      0.636
 C11  C12 #7     H122   1    1    5    0     111.249    110.549      0.700      0.007      0.636
 C11  C12 #7     H123   1    1    5    0     111.333    110.549      0.784      0.009      0.636
 H121 C12 #7     H122   5    1    5    0     107.572    108.836     -1.264      0.018      0.516
 H121 C12 #7     H123   5    1    5    0     107.420    108.836     -1.416      0.023      0.516
 H122 C12 #7     H123   5    1    5    0     107.631    108.836     -1.205      0.017      0.516
 C11  C13 #8     H131   1    1    5    0     111.146    110.549      0.597      0.005      0.636
 C11  C13 #8     H132   1    1    5    0     111.462    110.549      0.913      0.012      0.636
 C11  C13 #8     H133   1    1    5    0     111.598    110.549      1.049      0.015      0.636
 H131 C13 #8     H132   5    1    5    0     107.452    108.836     -1.384      0.022      0.516
 H131 C13 #8     H133   5    1    5    0     107.404    108.836     -1.432      0.023      0.516
 H132 C13 #8     H133   5    1    5    0     107.563    108.836     -1.273      0.018      0.516
 C11  C14 #9     H141   1    1    5    0     111.771    110.549      1.222      0.021      0.636
 C11  C14 #9     H142   1    1    5    0     111.453    110.549      0.904      0.011      0.636
 C11  C14 #9     H143   1    1    5    0     111.096    110.549      0.547      0.004      0.636
 H141 C14 #9     H142   5    1    5    0     107.635    108.836     -1.201      0.016      0.516
 H141 C14 #9     H143   5    1    5    0     107.407    108.836     -1.429      0.023      0.516
 H142 C14 #9     H143   5    1    5    0     107.254    108.836     -1.582      0.029      0.516
 P1   C15 #10    H151  25    1    5    0     111.062    109.486      1.576      0.026      0.487
 P1   C15 #10    H152  25    1    5    0     111.535    109.486      2.049      0.044      0.487
 P1   C15 #10    H153  25    1    5    0     110.392    109.486      0.906      0.009      0.487
 H151 C15 #10    H152   5    1    5    0     108.312    108.836     -0.524      0.003      0.516
 H151 C15 #10    H153   5    1    5    0     106.949    108.836     -1.887      0.041      0.516
 H152 C15 #10    H153   5    1    5    0     108.434    108.836     -0.402      0.002      0.516
 P2   C21 #11    C22   25    1    1    0     109.733    112.356     -2.623      0.123      0.803
 P2   C21 #11    C23   25    1    1    0     111.029    112.356     -1.327      0.031      0.803
 P2   C21 #11    C24   25    1    1    0     111.574    112.356     -0.782      0.011      0.803
 C22  C21 #11    C23    1    1    1    0     108.117    109.608     -1.491      0.042      0.851
 C22  C21 #11    C24    1    1    1    0     108.260    109.608     -1.348      0.034      0.851
 C23  C21 #11    C24    1    1    1    0     108.017    109.608     -1.591      0.048      0.851
 C21  C22 #12    H221   1    1    5    0     111.329    110.549      0.780      0.008      0.636
 C21  C22 #12    H222   1    1    5    0     111.434    110.549      0.885      0.011      0.636
 C21  C22 #12    H223   1    1    5    0     111.257    110.549      0.708      0.007      0.636
 H221 C22 #12    H222   5    1    5    0     107.414    108.836     -1.422      0.023      0.516
 H221 C22 #12    H223   5    1    5    0     107.629    108.836     -1.207      0.017      0.516
 H222 C22 #12    H223   5    1    5    0     107.575    108.836     -1.261      0.018      0.516
 C21  C23 #13    H231   1    1    5    0     111.146    110.549      0.597      0.005      0.636
 C21  C23 #13    H232   1    1    5    0     111.593    110.549      1.044      0.015      0.636
 C21  C23 #13    H233   1    1    5    0     111.462    110.549      0.913      0.012      0.636
 H231 C23 #13    H232   5    1    5    0     107.405    108.836     -1.431      0.023      0.516
 H231 C23 #13    H233   5    1    5    0     107.456    108.836     -1.380      0.022      0.516
 H232 C23 #13    H233   5    1    5    0     107.565    108.836     -1.271      0.018      0.516
 C21  C24 #14    H241   1    1    5    0     111.769    110.549      1.220      0.021      0.636
 C21  C24 #14    H242   1    1    5    0     111.455    110.549      0.906      0.011      0.636
 C21  C24 #14    H243   1    1    5    0     111.098    110.549      0.549      0.004      0.636
 H241 C24 #14    H242   5    1    5    0     107.636    108.836     -1.200      0.016      0.516
 H241 C24 #14    H243   5    1    5    0     107.406    108.836     -1.430      0.023      0.516
 H242 C24 #14    H243   5    1    5    0     107.251    108.836     -1.585      0.029      0.516
 P2   C25 #15    H251  25    1    5    0     111.066    109.486      1.580      0.026      0.487
 P2   C25 #15    H252  25    1    5    0     111.535    109.486      2.049      0.044      0.487
 P2   C25 #15    H253  25    1    5    0     110.392    109.486      0.906      0.009      0.487
 H251 C25 #15    H252   5    1    5    0     108.308    108.836     -0.528      0.003      0.516
 H251 C25 #15    H253   5    1    5    0     106.952    108.836     -1.884      0.041      0.516
 H252 C25 #15    H253   5    1    5    0     108.431    108.836     -0.405      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9044


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      S3    72   25   15    0     116.834     -2.895      0.014     -0.025      0.250
 S3   P1 #1      S1    15   25   72    0     116.834     -2.895     -0.001      0.002      0.250
 S1   P1 #1      C11   72   25    1    0     112.280      0.974      0.014      0.008      0.250
 C11  P1 #1      S1     1   25   72    0     112.280      0.974      0.096      0.059      0.250
 S1   P1 #1      C15   72   25    1    0     111.752      0.446      0.014      0.004      0.250
 C15  P1 #1      S1     1   25   72    0     111.752      0.446     -0.002      0.000      0.250
 S3   P1 #1      C11   15   25    1    0     104.924      1.493     -0.001     -0.001      0.250
 C11  P1 #1      S3     1   25   15    0     104.924      1.493      0.096      0.090      0.250
 S3   P1 #1      C15   15   25    1    0     107.633      4.202     -0.001     -0.003      0.250
 C15  P1 #1      S3     1   25   15    0     107.633      4.202     -0.002     -0.004      0.250
 C11  P1 #1      C15    1   25    1    0     102.194      3.036      0.096      0.220      0.300
 C15  P1 #1      C11    1   25    1    0     102.194      3.036     -0.002     -0.004      0.300
 S2   P2 #2      S3    72   25   15    0     116.838     -2.891      0.014     -0.025      0.250
 S3   P2 #2      S2    15   25   72    0     116.838     -2.891     -0.001      0.002      0.250
 S2   P2 #2      C21   72   25    1    0     112.276      0.970      0.014      0.008      0.250
 C21  P2 #2      S2     1   25   72    0     112.276      0.970      0.096      0.059      0.250
 S2   P2 #2      C25   72   25    1    0     111.750      0.444      0.014      0.004      0.250
 C25  P2 #2      S2     1   25   72    0     111.750      0.444     -0.002      0.000      0.250
 S3   P2 #2      C21   15   25    1    0     104.925      1.494     -0.001     -0.001      0.250
 C21  P2 #2      S3     1   25   15    0     104.925      1.494      0.096      0.090      0.250
 S3   P2 #2      C25   15   25    1    0     107.635      4.204     -0.001     -0.003      0.250
 C25  P2 #2      S3     1   25   15    0     107.635      4.204     -0.002     -0.004      0.250
 C21  P2 #2      C25    1   25    1    0     102.193      3.035      0.096      0.220      0.300
 C25  P2 #2      C21    1   25    1    0     102.193      3.035     -0.002     -0.004      0.300
 P1   S3 #5      P2    25   15   25    0     105.751      6.246     -0.001     -0.004      0.250
 P2   S3 #5      P1    25   15   25    0     105.751      6.246     -0.001     -0.005      0.250
 P1   C11 #6     C12   25    1    1    0     109.728     -2.628      0.096     -0.318      0.500
 C12  C11 #6     P1     1    1   25    0     109.728     -2.628      0.035     -0.069      0.300
 P1   C11 #6     C13   25    1    1    0     111.027     -1.329      0.096     -0.161      0.500
 C13  C11 #6     P1     1    1   25    0     111.027     -1.329      0.034     -0.034      0.300
 P1   C11 #6     C14   25    1    1    0     111.574     -0.782      0.096     -0.095      0.500
 C14  C11 #6     P1     1    1   25    0     111.574     -0.782      0.033     -0.019      0.300
 C12  C11 #6     C13    1    1    1    0     108.118     -1.490      0.035     -0.027      0.206
 C13  C11 #6     C12    1    1    1    0     108.118     -1.490      0.034     -0.026      0.206
 C12  C11 #6     C14    1    1    1    0     108.263     -1.345      0.035     -0.024      0.206
 C14  C11 #6     C12    1    1    1    0     108.263     -1.345      0.033     -0.023      0.206
 C13  C11 #6     C14    1    1    1    0     108.021     -1.587      0.034     -0.028      0.206
 C14  C11 #6     C13    1    1    1    0     108.021     -1.587      0.033     -0.027      0.206
 C11  C12 #7     H121   1    1    5    0     111.434      0.885      0.035      0.018      0.227
 H121 C12 #7     C11    5    1    1    0     111.434      0.885      0.001      0.000      0.070
 C11  C12 #7     H122   1    1    5    0     111.249      0.700      0.035      0.014      0.227
 H122 C12 #7     C11    5    1    1    0     111.249      0.700      0.003      0.000      0.070
 C11  C12 #7     H123   1    1    5    0     111.333      0.784      0.035      0.016      0.227
 H123 C12 #7     C11    5    1    1    0     111.333      0.784      0.001      0.000      0.070
 H121 C12 #7     H122   5    1    5    0     107.572     -1.264      0.001      0.000      0.115
 H122 C12 #7     H121   5    1    5    0     107.572     -1.264      0.003     -0.001      0.115
 H121 C12 #7     H123   5    1    5    0     107.420     -1.416      0.001      0.000      0.115
 H123 C12 #7     H121   5    1    5    0     107.420     -1.416      0.001      0.000      0.115
 H122 C12 #7     H123   5    1    5    0     107.631     -1.205      0.003     -0.001      0.115
 H123 C12 #7     H122   5    1    5    0     107.631     -1.205      0.001      0.000      0.115
 C11  C13 #8     H131   1    1    5    0     111.146      0.597      0.034      0.011      0.227
 H131 C13 #8     C11    5    1    1    0     111.146      0.597      0.003      0.000      0.070
 C11  C13 #8     H132   1    1    5    0     111.462      0.913      0.034      0.018      0.227
 H132 C13 #8     C11    5    1    1    0     111.462      0.913      0.001      0.000      0.070
 C11  C13 #8     H133   1    1    5    0     111.598      1.049      0.034      0.020      0.227
 H133 C13 #8     C11    5    1    1    0     111.598      1.049      0.001      0.000      0.070
 H131 C13 #8     H132   5    1    5    0     107.452     -1.384      0.003     -0.001      0.115
 H132 C13 #8     H131   5    1    5    0     107.452     -1.384      0.001      0.000      0.115
 H131 C13 #8     H133   5    1    5    0     107.404     -1.432      0.003     -0.001      0.115
 H133 C13 #8     H131   5    1    5    0     107.404     -1.432      0.001      0.000      0.115
 H132 C13 #8     H133   5    1    5    0     107.563     -1.273      0.001      0.000      0.115
 H133 C13 #8     H132   5    1    5    0     107.563     -1.273      0.001      0.000      0.115
 C11  C14 #9     H141   1    1    5    0     111.771      1.222      0.033      0.023      0.227
 H141 C14 #9     C11    5    1    1    0     111.771      1.222      0.000      0.000      0.070
 C11  C14 #9     H142   1    1    5    0     111.453      0.904      0.033      0.017      0.227
 H142 C14 #9     C11    5    1    1    0     111.453      0.904      0.001      0.000      0.070
 C11  C14 #9     H143   1    1    5    0     111.096      0.547      0.033      0.010      0.227
 H143 C14 #9     C11    5    1    1    0     111.096      0.547      0.003      0.000      0.070
 H141 C14 #9     H142   5    1    5    0     107.635     -1.201      0.000      0.000      0.115
 H142 C14 #9     H141   5    1    5    0     107.635     -1.201      0.001      0.000      0.115
 H141 C14 #9     H143   5    1    5    0     107.407     -1.429      0.000      0.000      0.115
 H143 C14 #9     H141   5    1    5    0     107.407     -1.429      0.003     -0.001      0.115
 H142 C14 #9     H143   5    1    5    0     107.254     -1.582      0.001      0.000      0.115
 H143 C14 #9     H142   5    1    5    0     107.254     -1.582      0.003     -0.001      0.115
 P1   C15 #10    H151  25    1    5    0     111.062      1.576     -0.002     -0.002      0.350
 H151 C15 #10    P1     5    1   25    0     111.062      1.576      0.000      0.000      0.050
 P1   C15 #10    H152  25    1    5    0     111.535      2.049     -0.002     -0.003      0.350
 H152 C15 #10    P1     5    1   25    0     111.535      2.049     -0.001      0.000      0.050
 P1   C15 #10    H153  25    1    5    0     110.392      0.906     -0.002     -0.001      0.350
 H153 C15 #10    P1     5    1   25    0     110.392      0.906      0.000      0.000      0.050
 H151 C15 #10    H152   5    1    5    0     108.312     -0.524      0.000      0.000      0.115
 H152 C15 #10    H151   5    1    5    0     108.312     -0.524     -0.001      0.000      0.115
 H151 C15 #10    H153   5    1    5    0     106.949     -1.887      0.000      0.000      0.115
 H153 C15 #10    H151   5    1    5    0     106.949     -1.887      0.000      0.000      0.115
 H152 C15 #10    H153   5    1    5    0     108.434     -0.402     -0.001      0.000      0.115
 H153 C15 #10    H152   5    1    5    0     108.434     -0.402      0.000      0.000      0.115
 P2   C21 #11    C22   25    1    1    0     109.733     -2.623      0.096     -0.317      0.500
 C22  C21 #11    P2     1    1   25    0     109.733     -2.623      0.035     -0.069      0.300
 P2   C21 #11    C23   25    1    1    0     111.029     -1.327      0.096     -0.161      0.500
 C23  C21 #11    P2     1    1   25    0     111.029     -1.327      0.034     -0.034      0.300
 P2   C21 #11    C24   25    1    1    0     111.574     -0.782      0.096     -0.095      0.500
 C24  C21 #11    P2     1    1   25    0     111.574     -0.782      0.033     -0.019      0.300
 C22  C21 #11    C23    1    1    1    0     108.117     -1.491      0.035     -0.027      0.206
 C23  C21 #11    C22    1    1    1    0     108.117     -1.491      0.034     -0.026      0.206
 C22  C21 #11    C24    1    1    1    0     108.260     -1.348      0.035     -0.024      0.206
 C24  C21 #11    C22    1    1    1    0     108.260     -1.348      0.033     -0.023      0.206
 C23  C21 #11    C24    1    1    1    0     108.017     -1.591      0.034     -0.028      0.206
 C24  C21 #11    C23    1    1    1    0     108.017     -1.591      0.033     -0.027      0.206
 C21  C22 #12    H221   1    1    5    0     111.329      0.780      0.035      0.016      0.227
 H221 C22 #12    C21    5    1    1    0     111.329      0.780      0.001      0.000      0.070
 C21  C22 #12    H222   1    1    5    0     111.434      0.885      0.035      0.018      0.227
 H222 C22 #12    C21    5    1    1    0     111.434      0.885      0.001      0.000      0.070
 C21  C22 #12    H223   1    1    5    0     111.257      0.708      0.035      0.014      0.227
 H223 C22 #12    C21    5    1    1    0     111.257      0.708      0.003      0.000      0.070
 H221 C22 #12    H222   5    1    5    0     107.414     -1.422      0.001     -0.001      0.115
 H222 C22 #12    H221   5    1    5    0     107.414     -1.422      0.001      0.000      0.115
 H221 C22 #12    H223   5    1    5    0     107.629     -1.207      0.001      0.000      0.115
 H223 C22 #12    H221   5    1    5    0     107.629     -1.207      0.003     -0.001      0.115
 H222 C22 #12    H223   5    1    5    0     107.575     -1.261      0.001      0.000      0.115
 H223 C22 #12    H222   5    1    5    0     107.575     -1.261      0.003     -0.001      0.115
 C21  C23 #13    H231   1    1    5    0     111.146      0.597      0.034      0.011      0.227
 H231 C23 #13    C21    5    1    1    0     111.146      0.597      0.003      0.000      0.070
 C21  C23 #13    H232   1    1    5    0     111.593      1.044      0.034      0.020      0.227
 H232 C23 #13    C21    5    1    1    0     111.593      1.044      0.001      0.000      0.070
 C21  C23 #13    H233   1    1    5    0     111.462      0.913      0.034      0.018      0.227
 H233 C23 #13    C21    5    1    1    0     111.462      0.913      0.000      0.000      0.070
 H231 C23 #13    H232   5    1    5    0     107.405     -1.431      0.003     -0.001      0.115
 H232 C23 #13    H231   5    1    5    0     107.405     -1.431      0.001      0.000      0.115
 H231 C23 #13    H233   5    1    5    0     107.456     -1.380      0.003     -0.001      0.115
 H233 C23 #13    H231   5    1    5    0     107.456     -1.380      0.000      0.000      0.115
 H232 C23 #13    H233   5    1    5    0     107.565     -1.271      0.001      0.000      0.115
 H233 C23 #13    H232   5    1    5    0     107.565     -1.271      0.000      0.000      0.115
 C21  C24 #14    H241   1    1    5    0     111.769      1.220      0.033      0.023      0.227
 H241 C24 #14    C21    5    1    1    0     111.769      1.220      0.000      0.000      0.070
 C21  C24 #14    H242   1    1    5    0     111.455      0.906      0.033      0.017      0.227
 H242 C24 #14    C21    5    1    1    0     111.455      0.906      0.001      0.000      0.070
 C21  C24 #14    H243   1    1    5    0     111.098      0.549      0.033      0.010      0.227
 H243 C24 #14    C21    5    1    1    0     111.098      0.549      0.003      0.000      0.070
 H241 C24 #14    H242   5    1    5    0     107.636     -1.200      0.000      0.000      0.115
 H242 C24 #14    H241   5    1    5    0     107.636     -1.200      0.001      0.000      0.115
 H241 C24 #14    H243   5    1    5    0     107.406     -1.430      0.000      0.000      0.115
 H243 C24 #14    H241   5    1    5    0     107.406     -1.430      0.003     -0.001      0.115
 H242 C24 #14    H243   5    1    5    0     107.251     -1.585      0.001      0.000      0.115
 H243 C24 #14    H242   5    1    5    0     107.251     -1.585      0.003     -0.001      0.115
 P2   C25 #15    H251  25    1    5    0     111.066      1.580     -0.002     -0.002      0.350
 H251 C25 #15    P2     5    1   25    0     111.066      1.580      0.000      0.000      0.050
 P2   C25 #15    H252  25    1    5    0     111.535      2.049     -0.002     -0.003      0.350
 H252 C25 #15    P2     5    1   25    0     111.535      2.049     -0.001      0.000      0.050
 P2   C25 #15    H253  25    1    5    0     110.392      0.906     -0.002     -0.001      0.350
 H253 C25 #15    P2     5    1   25    0     110.392      0.906      0.000      0.000      0.050
 H251 C25 #15    H252   5    1    5    0     108.308     -0.528      0.000      0.000      0.115
 H252 C25 #15    H251   5    1    5    0     108.308     -0.528     -0.001      0.000      0.115
 H251 C25 #15    H253   5    1    5    0     106.952     -1.884      0.000      0.000      0.115
 H253 C25 #15    H251   5    1    5    0     106.952     -1.884      0.000      0.000      0.115
 H252 C25 #15    H253   5    1    5    0     108.431     -0.405     -0.001      0.000      0.115
 H253 C25 #15    H252   5    1    5    0     108.431     -0.405      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7536


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   S3 #5      P2 #2      S2       25  15  25  72     0     -77.397     0.069   0.000   0.000   0.358
 P1   S3 #5      P2 #2      C21      25  15  25   1     0     157.537     0.110   0.000   0.000   0.358
 P1   S3 #5      P2 #2      C25      25  15  25   1     0      49.230     0.028   0.000   0.000   0.358
 P1   C11 #6     C12 #7     H121     25   1   1   5     0     -60.769     0.000   0.000   0.000   0.295
 P1   C11 #6     C12 #7     H122     25   1   1   5     0     179.188     0.000   0.000   0.000   0.295
 P1   C11 #6     C12 #7     H123     25   1   1   5     0      59.138     0.000   0.000   0.000   0.295
 P1   C11 #6     C13 #8     H131     25   1   1   5     0    -179.466     0.000   0.000   0.000   0.295
 P1   C11 #6     C13 #8     H132     25   1   1   5     0      60.693     0.000   0.000   0.000   0.295
 P1   C11 #6     C13 #8     H133     25   1   1   5     0     -59.595     0.000   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H141     25   1   1   5     0      57.874     0.001   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H142     25   1   1   5     0     -62.621     0.001   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H143     25   1   1   5     0     177.830     0.001   0.000   0.000   0.295
 P2   S3 #5      P1 #1      S1       25  15  25  72     0     -77.397     0.069   0.000   0.000   0.358
 P2   S3 #5      P1 #1      C11      25  15  25   1     0     157.535     0.110   0.000   0.000   0.358
 P2   S3 #5      P1 #1      C15      25  15  25   1     0      49.229     0.028   0.000   0.000   0.358
 P2   C21 #11    C22 #12    H221     25   1   1   5     0      59.134     0.000   0.000   0.000   0.295
 P2   C21 #11    C22 #12    H222     25   1   1   5     0     -60.763     0.000   0.000   0.000   0.295
 P2   C21 #11    C22 #12    H223     25   1   1   5     0     179.185     0.000   0.000   0.000   0.295
 P2   C21 #11    C23 #13    H231     25   1   1   5     0    -179.465     0.000   0.000   0.000   0.295
 P2   C21 #11    C23 #13    H232     25   1   1   5     0     -59.597     0.000   0.000   0.000   0.295
 P2   C21 #11    C23 #13    H233     25   1   1   5     0      60.691     0.000   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H241     25   1   1   5     0      57.874     0.001   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H242     25   1   1   5     0     -62.621     0.001   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H243     25   1   1   5     0     177.830     0.001   0.000   0.000   0.295
 S1   P1 #1      C11 #6     C12      72  25   1   1     0     -64.562     0.004   0.000   0.000   0.300
 S1   P1 #1      C11 #6     C13      72  25   1   1     0      54.896     0.005   0.000   0.000   0.300
 S1   P1 #1      C11 #6     C14      72  25   1   1     0     175.452     0.004   0.000   0.000   0.300
 S1   P1 #1      C15 #10    H151     72  25   1   5     0     -62.736     0.001   0.000   0.000   0.243
 S1   P1 #1      C15 #10    H152     72  25   1   5     0     176.338     0.002   0.000   0.000   0.243
 S1   P1 #1      C15 #10    H153     72  25   1   5     0      55.717     0.003   0.000   0.000   0.243
 S2   P2 #2      C21 #11    C22      72  25   1   1     0     -64.566     0.004   0.000   0.000   0.300
 S2   P2 #2      C21 #11    C23      72  25   1   1     0      54.895     0.005   0.000   0.000   0.300
 S2   P2 #2      C21 #11    C24      72  25   1   1     0     175.448     0.004   0.000   0.000   0.300
 S2   P2 #2      C25 #15    H251     72  25   1   5     0     -62.735     0.001   0.000   0.000   0.243
 S2   P2 #2      C25 #15    H252     72  25   1   5     0     176.342     0.002   0.000   0.000   0.243
 S2   P2 #2      C25 #15    H253     72  25   1   5     0      55.724     0.003   0.000   0.000   0.243
 S3   P1 #1      C11 #6     C12      15  25   1   1     0      63.322     0.002   0.000   0.000   0.300
 S3   P1 #1      C11 #6     C13      15  25   1   1     0    -177.220     0.002   0.000   0.000   0.300
 S3   P1 #1      C11 #6     C14      15  25   1   1     0     -56.664     0.002   0.000   0.000   0.300
 S3   P1 #1      C15 #10    H151     15  25   1   5     0     167.710     0.030   0.000   0.000   0.300
 S3   P1 #1      C15 #10    H152     15  25   1   5     0      46.784     0.035   0.000   0.000   0.300
 S3   P1 #1      C15 #10    H153     15  25   1   5     0     -73.837     0.038   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C22      15  25   1   1     0      63.321     0.002   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C23      15  25   1   1     0    -177.218     0.002   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C24      15  25   1   1     0     -56.665     0.002   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H251     15  25   1   5     0     167.707     0.030   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H252     15  25   1   5     0      46.784     0.035   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H253     15  25   1   5     0     -73.834     0.038   0.000   0.000   0.300
 C11  P1 #1      C15 #10    H151      1  25   1   5     0      57.518     0.109   0.000   0.152   0.235
 C11  P1 #1      C15 #10    H152      1  25   1   5     0     -63.408     0.123   0.000   0.152   0.235
 C11  P1 #1      C15 #10    H153      1  25   1   5     0     175.971     0.003   0.000   0.152   0.235
 C12  C11 #6     P1 #1      C15       1   1  25   1     0     175.553     0.002   0.000  -0.207   0.232
 C12  C11 #6     C13 #8     H131      1   1   1   5     0     -59.050     0.021   0.639  -0.630   0.264
 C12  C11 #6     C13 #8     H132      1   1   1   5     0    -178.891     0.000   0.639  -0.630   0.264
 C12  C11 #6     C13 #8     H133      1   1   1   5     0      60.820    -0.005   0.639  -0.630   0.264
 C12  C11 #6     C14 #9     H141      1   1   1   5     0     -62.971    -0.034   0.639  -0.630   0.264
 C12  C11 #6     C14 #9     H142      1   1   1   5     0     176.534     0.000   0.639  -0.630   0.264
 C12  C11 #6     C14 #9     H143      1   1   1   5     0      56.985     0.052   0.639  -0.630   0.264
 C13  C11 #6     P1 #1      C15       1   1  25   1     0     -64.990    -0.166   0.000  -0.207   0.232
 C13  C11 #6     C12 #7     H121      1   1   1   5     0     178.006     0.000   0.639  -0.630   0.264
 C13  C11 #6     C12 #7     H122      1   1   1   5     0      57.963     0.037   0.639  -0.630   0.264
 C13  C11 #6     C12 #7     H123      1   1   1   5     0     -62.087    -0.022   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H141      1   1   1   5     0    -179.826     0.000   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H142      1   1   1   5     0      59.680     0.011   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H143      1   1   1   5     0     -59.869     0.009   0.639  -0.630   0.264
 C14  C11 #6     P1 #1      C15       1   1  25   1     0      55.567    -0.138   0.000  -0.207   0.232
 C14  C11 #6     C12 #7     H121      1   1   1   5     0      61.215    -0.010   0.639  -0.630   0.264
 C14  C11 #6     C12 #7     H122      1   1   1   5     0     -58.828     0.024   0.639  -0.630   0.264
 C14  C11 #6     C12 #7     H123      1   1   1   5     0    -178.878     0.000   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H131      1   1   1   5     0      57.898     0.038   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H132      1   1   1   5     0     -61.943    -0.020   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H133      1   1   1   5     0     177.768     0.000   0.639  -0.630   0.264
 C21  P2 #2      C25 #15    H251      1  25   1   5     0      57.514     0.109   0.000   0.152   0.235
 C21  P2 #2      C25 #15    H252      1  25   1   5     0     -63.409     0.123   0.000   0.152   0.235
 C21  P2 #2      C25 #15    H253      1  25   1   5     0     175.973     0.003   0.000   0.152   0.235
 C22  C21 #11    P2 #2      C25       1   1  25   1     0     175.553     0.002   0.000  -0.207   0.232
 C22  C21 #11    C23 #13    H231      1   1   1   5     0     -59.042     0.021   0.639  -0.630   0.264
 C22  C21 #11    C23 #13    H232      1   1   1   5     0      60.826    -0.005   0.639  -0.630   0.264
 C22  C21 #11    C23 #13    H233      1   1   1   5     0    -178.886     0.000   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H241      1   1   1   5     0     -62.976    -0.034   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H242      1   1   1   5     0     176.530     0.000   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H243      1   1   1   5     0      56.981     0.052   0.639  -0.630   0.264
 C23  C21 #11    P2 #2      C25       1   1  25   1     0     -64.986    -0.166   0.000  -0.207   0.232
 C23  C21 #11    C22 #12    H221      1   1   1   5     0     -62.096    -0.022   0.639  -0.630   0.264
 C23  C21 #11    C22 #12    H222      1   1   1   5     0     178.007     0.000   0.639  -0.630   0.264
 C23  C21 #11    C22 #12    H223      1   1   1   5     0      57.955     0.037   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H241      1   1   1   5     0    -179.825     0.000   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H242      1   1   1   5     0      59.681     0.011   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H243      1   1   1   5     0     -59.869     0.009   0.639  -0.630   0.264
 C24  C21 #11    P2 #2      C25       1   1  25   1     0      55.568    -0.138   0.000  -0.207   0.232
 C24  C21 #11    C22 #12    H221      1   1   1   5     0    -178.880     0.000   0.639  -0.630   0.264
 C24  C21 #11    C22 #12    H222      1   1   1   5     0      61.223    -0.010   0.639  -0.630   0.264
 C24  C21 #11    C22 #12    H223      1   1   1   5     0     -58.830     0.024   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H231      1   1   1   5     0      57.900     0.038   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H232      1   1   1   5     0     177.768     0.000   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H233      1   1   1   5     0     -61.944    -0.020   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     0.7506


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -25.002    18.793    62.758   -43.966   -44.546     0.751

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #3      P2 #2       4.289   -0.209    0.241   -0.449  -35.975  4.336  0.209 
 S2 #4      P1 #1       4.289   -0.209    0.241   -0.449  -35.975  4.336  0.209 
 S2 #4      S1 #3       5.509   -0.155    0.033   -0.188   27.405  4.695  0.268 
 C12 #7     S1 #3       3.634    0.364    1.166   -0.802    0.000  4.393  0.117 
 C12 #7     S3 #5       3.526    0.248    1.022   -0.774    0.000  4.180  0.128 
 C13 #8     S1 #3       3.554    0.568    1.494   -0.925    0.000  4.393  0.117 
 C13 #8     S3 #5       4.595   -0.100    0.037   -0.138    0.000  4.180  0.128 
 C14 #9     S1 #3       4.571   -0.110    0.070   -0.180    0.000  4.393  0.117 
 C14 #9     S3 #5       3.479    0.349    1.195   -0.846    0.000  4.180  0.128 
 C15 #10    P2 #2       3.601   -0.103    0.296   -0.400    0.000  3.842  0.131 
 C15 #10    S2 #4       3.643    0.344    1.133   -0.789    0.000  4.393  0.117 
 C15 #10    C12 #7      4.271   -0.056    0.024   -0.080    0.000  3.938  0.068 
 C15 #10    C13 #8      3.334    0.118    0.518   -0.400    0.000  3.938  0.068 
 C15 #10    C14 #9      3.235    0.245    0.732   -0.487    0.000  3.938  0.068 
 C22 #12    S2 #4       3.634    0.364    1.166   -0.802    0.000  4.393  0.117 
 C22 #12    S3 #5       3.526    0.248    1.022   -0.774    0.000  4.180  0.128 
 C23 #13    S2 #4       3.554    0.568    1.494   -0.925    0.000  4.393  0.117 
 C23 #13    S3 #5       4.595   -0.100    0.037   -0.138    0.000  4.180  0.128 
 C24 #14    S2 #4       4.571   -0.110    0.070   -0.180    0.000  4.393  0.117 
 C24 #14    S3 #5       3.479    0.349    1.195   -0.846    0.000  4.180  0.128 
 C25 #15    P1 #1       3.601   -0.103    0.296   -0.400    0.000  3.842  0.131 
 C25 #15    S1 #3       3.643    0.344    1.133   -0.789    0.000  4.393  0.117 
 C25 #15    C15 #10     3.888   -0.068    0.080   -0.147    0.000  3.938  0.068 
 C25 #15    C22 #12     4.271   -0.056    0.024   -0.080    0.000  3.938  0.068 
 C25 #15    C23 #13     3.334    0.118    0.518   -0.400    0.000  3.938  0.068 
 C25 #15    C24 #14     3.235    0.245    0.732   -0.487    0.000  3.938  0.068 
 H121 #16   P1 #1       3.027    0.021    0.305   -0.284    0.000  3.449  0.061 
 H121 #16   S1 #3       3.992   -0.034    0.067   -0.101    0.000  4.182  0.037 
 H121 #16   S3 #5       3.000    0.545    1.056   -0.512    0.000  3.929  0.044 
 H121 #16   C13 #8      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H121 #16   C14 #9      2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H122 #17   P1 #1       3.822   -0.046    0.016   -0.062    0.000  3.449  0.061 
 H122 #17   S1 #3       4.620   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H122 #17   C13 #8      2.731    0.374    0.710   -0.336    0.000  3.599  0.028 
 H122 #17   C14 #9      2.740    0.357    0.686   -0.328    0.000  3.599  0.028 
 H123 #18   P1 #1       3.010    0.031    0.325   -0.294    0.000  3.449  0.061 
 H123 #18   S1 #3       3.162    0.522    0.979   -0.457    0.000  4.182  0.037 
 H123 #18   S3 #5       3.910   -0.045    0.047   -0.092    0.000  3.929  0.044 
 H123 #18   C13 #8      2.765    0.314    0.624   -0.310    0.000  3.599  0.028 
 H123 #18   C14 #9      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H131 #19   P1 #1       3.837   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H131 #19   S1 #3       4.564   -0.030    0.012   -0.042    0.000  4.182  0.037 
 H131 #19   C12 #7      2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H131 #19   C14 #9      2.725    0.385    0.726   -0.340    0.000  3.599  0.028 
 H131 #19   H122 #17    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H131 #19   H123 #18    3.110   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H132 #20   P1 #1       3.053    0.007    0.275   -0.268    0.000  3.449  0.061 
 H132 #20   S1 #3       3.852   -0.023    0.105   -0.128    0.000  4.182  0.037 
 H132 #20   C12 #7      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H132 #20   C14 #9      2.762    0.319    0.632   -0.312    0.000  3.599  0.028 
 H132 #20   C15 #10     2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H133 #21   P1 #1       3.046    0.011    0.283   -0.272    0.000  3.449  0.061 
 H133 #21   S1 #3       3.083    0.724    1.262   -0.538    0.000  4.182  0.037 
 H133 #21   C12 #7      2.758    0.326    0.640   -0.315    0.000  3.599  0.028 
 H133 #21   C14 #9      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H133 #21   C15 #10     3.741   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H133 #21   H122 #17    3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H133 #21   H123 #18    2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H141 #22   P1 #1       3.044    0.012    0.285   -0.273    0.000  3.449  0.061 
 H141 #22   S3 #5       2.932    0.742    1.334   -0.593    0.000  3.929  0.044 
 H141 #22   C12 #7      2.780    0.290    0.590   -0.299    0.000  3.599  0.028 
 H141 #22   C13 #8      3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H141 #22   C15 #10     3.556   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H141 #22   H121 #16    2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H141 #22   H122 #17    3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H142 #23   P1 #1       3.082   -0.007    0.246   -0.252    0.000  3.449  0.061 
 H142 #23   S3 #5       3.870   -0.044    0.054   -0.098    0.000  3.929  0.044 
 H142 #23   C12 #7      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H142 #23   C13 #8      2.743    0.352    0.678   -0.326    0.000  3.599  0.028 
 H142 #23   C15 #10     2.802    0.259    0.544   -0.285    0.000  3.599  0.028 
 H142 #23   H131 #19    3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H142 #23   H132 #20    2.558    0.021    0.135   -0.114    0.000  2.970  0.022 
 H143 #24   P1 #1       3.842   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H143 #24   C12 #7      2.722    0.391    0.733   -0.343    0.000  3.599  0.028 
 H143 #24   C13 #8      2.740    0.357    0.686   -0.328    0.000  3.599  0.028 
 H143 #24   H121 #16    3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H143 #24   H122 #17    2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H143 #24   H131 #19    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H143 #24   H132 #20    3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H151 #25   S1 #3       3.353    0.214    0.528   -0.314    0.000  4.182  0.037 
 H151 #25   S2 #4       4.624   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H151 #25   S3 #5       4.143   -0.040    0.022   -0.063    0.000  3.929  0.044 
 H151 #25   C11 #6      3.042    0.052    0.219   -0.168    0.000  3.599  0.028 
 H151 #25   C13 #8      2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H151 #25   C14 #9      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H151 #25   H132 #20    2.233    0.326    0.599   -0.274    0.000  2.970  0.022 
 H151 #25   H142 #23    2.924   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H152 #26   P2 #2       3.662   -0.054    0.028   -0.082    0.000  3.449  0.061 
 H152 #26   S1 #3       4.085   -0.037    0.050   -0.087    0.000  4.182  0.037 
 H152 #26   S2 #4       3.316    0.258    0.596   -0.337    0.000  4.182  0.037 
 H152 #26   S3 #5       3.224    0.164    0.486   -0.322    0.000  3.929  0.044 
 H152 #26   C11 #6      3.104    0.026    0.174   -0.147    0.000  3.599  0.028 
 H152 #26   C13 #8      3.710   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H152 #26   C14 #9      2.896    0.150    0.380   -0.230    0.000  3.599  0.028 
 H152 #26   H141 #22    3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H152 #26   H142 #23    2.251    0.291    0.551   -0.260    0.000  2.970  0.022 
 H153 #27   P2 #2       3.237   -0.049    0.135   -0.183    0.000  3.449  0.061 
 H153 #27   S1 #3       3.283    0.303    0.662   -0.359    0.000  4.182  0.037 
 H153 #27   S2 #4       3.142    0.570    1.046   -0.477    0.000  4.182  0.037 
 H153 #27   S3 #5       3.457    0.012    0.217   -0.205    0.000  3.929  0.044 
 H153 #27   C11 #6      3.879   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H153 #27   C25 #15     3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H221 #28   P2 #2       3.010    0.031    0.325   -0.294    0.000  3.449  0.061 
 H221 #28   S2 #4       3.162    0.522    0.979   -0.457    0.000  4.182  0.037 
 H221 #28   S3 #5       3.910   -0.045    0.047   -0.092    0.000  3.929  0.044 
 H221 #28   C23 #13     2.765    0.314    0.623   -0.310    0.000  3.599  0.028 
 H221 #28   C24 #14     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H222 #29   P2 #2       3.027    0.021    0.305   -0.284    0.000  3.449  0.061 
 H222 #29   S2 #4       3.992   -0.034    0.067   -0.101    0.000  4.182  0.037 
 H222 #29   S3 #5       3.000    0.545    1.056   -0.511    0.000  3.929  0.044 
 H222 #29   C23 #13     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H222 #29   C24 #14     2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H223 #30   P2 #2       3.822   -0.046    0.016   -0.062    0.000  3.449  0.061 
 H223 #30   S2 #4       4.620   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H223 #30   C23 #13     2.731    0.374    0.710   -0.336    0.000  3.599  0.028 
 H223 #30   C24 #14     2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H231 #31   P2 #2       3.837   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H231 #31   S2 #4       4.564   -0.030    0.012   -0.042    0.000  4.182  0.037 
 H231 #31   C22 #12     2.738    0.361    0.692   -0.330    0.000  3.599  0.028 
 H231 #31   C24 #14     2.725    0.385    0.725   -0.340    0.000  3.599  0.028 
 H231 #31   H221 #28    3.110   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H231 #31   H223 #30    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H232 #32   P2 #2       3.046    0.011    0.283   -0.272    0.000  3.449  0.061 
 H232 #32   S2 #4       3.083    0.724    1.262   -0.538    0.000  4.182  0.037 
 H232 #32   C22 #12     2.758    0.326    0.640   -0.315    0.000  3.599  0.028 
 H232 #32   C24 #14     3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H232 #32   C25 #15     3.741   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H232 #32   H221 #28    2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H232 #32   H223 #30    3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H233 #33   P2 #2       3.054    0.007    0.274   -0.268    0.000  3.449  0.061 
 H233 #33   S2 #4       3.852   -0.023    0.105   -0.128    0.000  4.182  0.037 
 H233 #33   C22 #12     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H233 #33   C24 #14     2.762    0.319    0.632   -0.312    0.000  3.599  0.028 
 H233 #33   C25 #15     2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H241 #34   P2 #2       3.044    0.011    0.285   -0.273    0.000  3.449  0.061 
 H241 #34   S3 #5       2.932    0.742    1.334   -0.593    0.000  3.929  0.044 
 H241 #34   C22 #12     2.780    0.291    0.590   -0.299    0.000  3.599  0.028 
 H241 #34   C23 #13     3.468   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H241 #34   C25 #15     3.556   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H241 #34   H222 #29    2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H241 #34   H223 #30    3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H242 #35   P2 #2       3.082   -0.007    0.246   -0.252    0.000  3.449  0.061 
 H242 #35   S3 #5       3.870   -0.044    0.054   -0.098    0.000  3.929  0.044 
 H242 #35   C22 #12     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H242 #35   C23 #13     2.743    0.352    0.678   -0.326    0.000  3.599  0.028 
 H242 #35   C25 #15     2.802    0.259    0.544   -0.285    0.000  3.599  0.028 
 H242 #35   H231 #31    3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H242 #35   H233 #33    2.558    0.021    0.135   -0.114    0.000  2.970  0.022 
 H243 #36   P2 #2       3.842   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H243 #36   C22 #12     2.722    0.391    0.733   -0.343    0.000  3.599  0.028 
 H243 #36   C23 #13     2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H243 #36   H222 #29    3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H243 #36   H223 #30    2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H243 #36   H231 #31    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H243 #36   H233 #33    3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H251 #37   S1 #3       4.624   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H251 #37   S2 #4       3.353    0.214    0.528   -0.314    0.000  4.182  0.037 
 H251 #37   S3 #5       4.143   -0.040    0.022   -0.063    0.000  3.929  0.044 
 H251 #37   C21 #11     3.042    0.052    0.219   -0.168    0.000  3.599  0.028 
 H251 #37   C23 #13     2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H251 #37   C24 #14     3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H251 #37   H233 #33    2.233    0.326    0.599   -0.274    0.000  2.970  0.022 
 H251 #37   H242 #35    2.924   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H252 #38   P1 #1       3.662   -0.054    0.028   -0.082    0.000  3.449  0.061 
 H252 #38   S1 #3       3.316    0.258    0.596   -0.337    0.000  4.182  0.037 
 H252 #38   S2 #4       4.085   -0.037    0.050   -0.087    0.000  4.182  0.037 
 H252 #38   S3 #5       3.224    0.164    0.486   -0.322    0.000  3.929  0.044 
 H252 #38   C21 #11     3.104    0.026    0.174   -0.147    0.000  3.599  0.028 
 H252 #38   C23 #13     3.710   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H252 #38   C24 #14     2.896    0.150    0.380   -0.230    0.000  3.599  0.028 
 H252 #38   H241 #34    3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H252 #38   H242 #35    2.251    0.291    0.551   -0.260    0.000  2.970  0.022 
 H253 #39   P1 #1       3.237   -0.049    0.135   -0.183    0.000  3.449  0.061 
 H253 #39   S1 #3       3.142    0.570    1.047   -0.477    0.000  4.182  0.037 
 H253 #39   S2 #4       3.283    0.303    0.662   -0.359    0.000  4.182  0.037 
 H253 #39   S3 #5       3.457    0.012    0.217   -0.205    0.000  3.929  0.044 
 H253 #39   C15 #10     3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H253 #39   C21 #11     3.879   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H253 #39   H153 #27    2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BUYTIY10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          19
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    C2 #2        64    C3 #3        63    N4 #4        39
 N5 #5        40    C6 #6         2    C7 #7         2    C8 #8        63
 C9 #9         4    N9 #10       42    C1_ #11       1    C2_ #12       1
 O2_ #13       6    C3_ #14       1    O3_ #15       6    C4_ #16       1
 C5_ #17       1    O5_ #18       6    O1_ #19       6    H2 #20        5
 H3 #21        5    H6 #22        5    H1_ #23       5    H2_ #24       5
 H21 #25      21    H3_ #26       5    H31 #27      21    H4_ #28       5
 H51_ #29      5    H52_ #30      5    H5_ #31      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    C2 #2       C5B    C3 #3       C5A    N4 #4       NPYL
 N5 #5       NC=C   C6 #6       C=C    C7 #7       C=C    C8 #8       C5A 
 C9 #9       CSP    N9 #10      NSP    C1_ #11     CR     C2_ #12     CR  
 O2_ #13     OR     C3_ #14     CR     O3_ #15     OR     C4_ #16     CR  
 C5_ #17     CR     O5_ #18     OR     O1_ #19     OR     H2 #20      HC  
 H3 #21      HC     H6 #22      HC     H1_ #23     HC     H2_ #24     HC  
 H21 #25     HOR    H3_ #26     HC     H31 #27     HOR    H4_ #28     HC  
 H51_ #29    HC     H52_ #30    HC     H5_ #31     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.565    C2 #2      0.077    C3 #3     -0.302    N4 #4      0.463
 N5 #5     -0.629    C6 #6     -0.050    C7 #7      0.110    C8 #8      0.142
 C9 #9      0.492    N9 #10    -0.557    C1_ #11    0.649    C2_ #12    0.280
 O2_ #13   -0.680    C3_ #14    0.280    O3_ #15   -0.680    C4_ #16    0.280
 C5_ #17    0.280    O5_ #18   -0.680    O1_ #19   -0.560    H2 #20     0.150
 H3 #21     0.150    H6 #22     0.150    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.400    H3_ #26    0.000    H31 #27    0.400    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N9 #10     0.000    C1_ #11    0.000    C2_ #12    0.000
 O2_ #13    0.000    C3_ #14    0.000    O3_ #15    0.000    C4_ #16    0.000
 C5_ #17    0.000    O5_ #18    0.000    O1_ #19    0.000    H2 #20     0.000
 H3 #21     0.000    H6 #22     0.000    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.000    H3_ #26    0.000    H31 #27    0.000    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    122.43528
 
 Bond Stretching          2.47332
 Angle Bending           33.51826
 Out-of-Plane Bending    -0.47485
 Stretch-Bend            -0.74008
 Bond Torsion
     Rotatable Bonds      2.43411
     Ring Bonds          14.84039
     Total Torsion       17.27450
 Nonbonded
     vdW Repulsion       39.43603
     vdW Attraction     -29.63969
     Net vdW              9.79633
 Electrostatic           60.58781
 
     RMS gradient =  2.14E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         66   64     0      1.386    1.369    0.017     0.095     4.456
 N1 #1      C8 #8         66   63     0      1.310    1.313   -0.003     0.007     8.326
 C2 #2      C3 #3         64   63     0      1.386    1.377    0.009     0.041     7.118
 C2 #2      H2 #20        64    5     0      1.084    1.080    0.004     0.005     5.506
 C3 #3      N4 #4         63   39     0      1.352    1.364   -0.012     0.063     6.301
 C3 #3      H3 #21        63    5     0      1.079    1.080   -0.001     0.000     5.531
 N4 #4      N5 #5         39   40     0      1.381    1.367    0.014     0.059     4.101
 N4 #4      C8 #8         39   63     0      1.369    1.364    0.005     0.011     6.301
 N5 #5      C6 #6         40    2     0      1.405    1.370    0.035     0.502     6.110
 N5 #5      C1_ #11       40    1     0      1.456    1.446    0.010     0.036     4.922
 C6 #6      C7 #7          2    2     0      1.354    1.333    0.021     0.277     9.505
 C6 #6      H6 #22         2    5     0      1.084    1.083    0.001     0.000     5.170
 C7 #7      C8 #8          2   63     1      1.415    1.400    0.015     0.089     6.030
 C7 #7      C9 #9          2    4     1      1.410    1.415   -0.005     0.012     5.657
 C9 #9      N9 #10         4   42     0      1.161    1.160    0.001     0.001    16.582
 C1_ #11    C2_ #12        1    1     0      1.543    1.508    0.035     0.356     4.258
 C1_ #11    O1_ #19        1    6     0      1.438    1.418    0.020     0.143     5.047
 C1_ #11    H1_ #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2_ #12    O2_ #13        1    6     0      1.445    1.418    0.027     0.246     5.047
 C2_ #12    C3_ #14        1    1     0      1.518    1.508    0.010     0.030     4.258
 C2_ #12    H2_ #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 O2_ #13    H21 #25        6   21     0      0.975    0.972    0.003     0.005     7.794
 C3_ #14    O3_ #15        1    6     0      1.425    1.418    0.007     0.018     5.047
 C3_ #14    C4_ #16        1    1     0      1.523    1.508    0.015     0.066     4.258
 C3_ #14    H3_ #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 O3_ #15    H31 #27        6   21     0      0.980    0.972    0.008     0.037     7.794
 C4_ #16    C5_ #17        1    1     0      1.529    1.508    0.021     0.132     4.258
 C4_ #16    O1_ #19        1    6     0      1.441    1.418    0.023     0.188     5.047
 C4_ #16    H4_ #28        1    5     0      1.097    1.093    0.004     0.007     4.766
 C5_ #17    O5_ #18        1    6     0      1.428    1.418    0.010     0.038     5.047
 C5_ #17    H51_ #29       1    5     0      1.094    1.093    0.001     0.001     4.766
 C5_ #17    H52_ #30       1    5     0      1.095    1.093    0.002     0.001     4.766
 O5_ #18    H5_ #31        6   21     0      0.974    0.972    0.002     0.002     7.794

      TOTAL BOND STRAIN ENERGY =     2.4733


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    64   66   63    0     103.885    103.779      0.106      0.000      1.206
 N1   C2 #2      C3    66   64   63    0     111.901    111.621      0.280      0.002      1.038
 N1   C2 #2      H2    66   64    5    0     120.583    120.478      0.105      0.000      0.699
 C3   C2 #2      H2    63   64    5    0     127.511    126.170      1.341      0.020      0.501
 C2   C3 #3      N4    64   63   39    0     103.353    107.255     -3.902      0.279      0.813
 C2   C3 #3      H3    64   63    5    0     132.653    131.721      0.932      0.011      0.577
 N4   C3 #3      H3    39   63    5    0     123.985    121.127      2.858      0.108      0.617
 C3   N4 #4      N5    63   39   40    0     137.536    126.832     10.704      2.287      0.984
 C3   N4 #4      C8    63   39   63    0     109.168    109.599     -0.431      0.005      1.152
 N5   N4 #4      C8    40   39   63    0     113.179    126.832    -13.653      4.404      0.984
 N4   N5 #5      C6    39   40    2    0     102.050    115.106    -13.056      4.860      1.192
 N4   N5 #5      C1_   39   40    1    0     117.077    110.622      6.455      1.094      1.254
 C6   N5 #5      C1_    2   40    1    0     124.926    118.873      6.053      0.768      0.998
 N5   C6 #6      C7    40    2    2    0     112.671    126.830    -14.159      3.733      0.773
 N5   C6 #6      H6    40    2    5    0     119.080    112.322      6.758      0.542      0.568
 C7   C6 #6      H6     2    2    5    0     128.238    121.004      7.234      0.583      0.535
 C6   C7 #7      C8     2    2   63    1     106.406    118.277    -11.871      3.172      0.948
 C6   C7 #7      C9     2    2    4    1     126.074    121.053      5.021      0.481      0.902
 C8   C7 #7      C9    63    2    4    2     127.470    122.442      5.028      0.460      0.860
 N1   C8 #8      N4    66   63   39    0     111.611    110.865      0.746      0.012      1.012
 N1   C8 #8      C7    66   63    2    1     142.741    132.383     10.358      1.807      0.828
 N4   C8 #8      C7    39   63    2    1     105.643    117.864    -12.221      3.649      1.027
 C7   C9 #9      N9     2    4   42    1     178.263    180.000     -1.737      0.031      0.474
 N5   C1_ #11    C2_   40    1    1    0     114.355    108.678      5.677      0.767      1.130
 N5   C1_ #11    O1_   40    1    6    0     109.722    110.779     -1.057      0.034      1.371
 N5   C1_ #11    H1_   40    1    5    0     108.741    109.870     -1.129      0.020      0.719
 C2_  C1_ #11    O1_    1    1    6    0     107.731    108.133     -0.402      0.004      0.992
 C2_  C1_ #11    H1_    1    1    5    0     109.984    110.549     -0.565      0.004      0.636
 O1_  C1_ #11    H1_    6    1    5    0     105.977    108.577     -2.600      0.118      0.781
 C1_  C2_ #12    O2_    1    1    6    0     111.715    108.133      3.582      0.272      0.992
 C1_  C2_ #12    C3_    1    1    1    0     102.650    109.608     -6.958      0.947      0.851
 C1_  C2_ #12    H2_    1    1    5    0     115.156    110.549      4.607      0.286      0.636
 O2_  C2_ #12    C3_    6    1    1    0     108.177    108.133      0.044      0.000      0.992
 O2_  C2_ #12    H2_    6    1    5    0     106.815    108.577     -1.762      0.054      0.781
 C3_  C2_ #12    H2_    1    1    5    0     112.208    110.549      1.659      0.038      0.636
 C2_  O2_ #13    H21    1    6   21    0     107.316    106.503      0.813      0.011      0.793
 C2_  C3_ #14    O3_    1    1    6    0     111.788    108.133      3.655      0.283      0.992
 C2_  C3_ #14    C4_    1    1    1    0     102.027    109.608     -7.581      1.129      0.851
 C2_  C3_ #14    H3_    1    1    5    0     109.905    110.549     -0.644      0.006      0.636
 O3_  C3_ #14    C4_    6    1    1    0     112.480    108.133      4.347      0.398      0.992
 O3_  C3_ #14    H3_    6    1    5    0     108.735    108.577      0.158      0.000      0.781
 C4_  C3_ #14    H3_    1    1    5    0     111.803    110.549      1.254      0.022      0.636
 C3_  O3_ #15    H31    1    6   21    0     105.482    106.503     -1.021      0.018      0.793
 C3_  C4_ #16    C5_    1    1    1    0     113.451    109.608      3.843      0.268      0.851
 C3_  C4_ #16    O1_    1    1    6    0     106.629    108.133     -1.504      0.050      0.992
 C3_  C4_ #16    H4_    1    1    5    0     110.688    110.549      0.139      0.000      0.636
 C5_  C4_ #16    O1_    1    1    6    0     110.276    108.133      2.143      0.098      0.992
 C5_  C4_ #16    H4_    1    1    5    0     108.259    110.549     -2.290      0.074      0.636
 O1_  C4_ #16    H4_    6    1    5    0     107.375    108.577     -1.202      0.025      0.781
 C4_  C5_ #17    O5_    1    1    6    0     111.211    108.133      3.078      0.202      0.992
 C4_  C5_ #17    H51_   1    1    5    0     110.599    110.549      0.050      0.000      0.636
 C4_  C5_ #17    H52_   1    1    5    0     110.032    110.549     -0.517      0.004      0.636
 O5_  C5_ #17    H51_   6    1    5    0     108.206    108.577     -0.371      0.002      0.781
 O5_  C5_ #17    H52_   6    1    5    0     107.436    108.577     -1.141      0.022      0.781
 H51_ C5_ #17    H52_   5    1    5    0     109.272    108.836      0.436      0.002      0.516
 C5_  O5_ #18    H5_    1    6   21    0     106.646    106.503      0.143      0.000      0.793
 C1_  O1_ #19    C4_    1    6    1    0     108.322    106.926      1.396      0.051      1.197

     TOTAL ANGLE STRAIN ENERGY =    33.5183


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    64   66   63    0     103.885      0.106      0.017     -0.001     -0.173
 C8   N1 #1      C2    63   66   64    0     103.885      0.106     -0.003      0.000      0.213
 N1   C2 #2      C3    66   64   63    0     111.901      0.280      0.017      0.001      0.078
 C3   C2 #2      N1    63   64   66    0     111.901      0.280      0.009      0.001      0.171
 N1   C2 #2      H2    66   64    5    0     120.583      0.105      0.017      0.002      0.452
 H2   C2 #2      N1     5   64   66    0     120.583      0.105      0.004      0.000      0.113
 C3   C2 #2      H2    63   64    5    0     127.511      1.341      0.009      0.011      0.345
 H2   C2 #2      C3     5   64   63    0     127.511      1.341      0.004      0.001      0.086
 C2   C3 #3      N4    64   63   39    0     103.353     -3.902      0.009     -0.036      0.409
 N4   C3 #3      C2    39   63   64    0     103.353     -3.902     -0.012      0.048      0.422
 C2   C3 #3      H3    64   63    5    0     132.653      0.932      0.009      0.008      0.370
 H3   C3 #3      C2     5   63   64    0     132.653      0.932     -0.001      0.000      0.055
 N4   C3 #3      H3    39   63    5    0     123.985      2.858     -0.012     -0.055      0.654
 H3   C3 #3      N4     5   63   39    0     123.985      2.858     -0.001      0.000      0.009
 C3   N4 #4      N5    63   39   40    0     137.536     10.704     -0.012     -0.094      0.300
 N5   N4 #4      C3    40   39   63    0     137.536     10.704      0.014      0.115      0.300
 C3   N4 #4      C8    63   39   63    0     109.168     -0.431     -0.012      0.006      0.469
 C8   N4 #4      C3    63   39   63    0     109.168     -0.431      0.005     -0.003      0.469
 N5   N4 #4      C8    40   39   63    0     113.179    -13.653      0.014     -0.147      0.300
 C8   N4 #4      N5    63   39   40    0     113.179    -13.653      0.005     -0.052      0.300
 N4   N5 #5      C6    39   40    2    0     102.050    -13.056      0.014     -0.141      0.300
 C6   N5 #5      N4     2   40   39    0     102.050    -13.056      0.035     -0.344      0.300
 N4   N5 #5      C1_   39   40    1    0     117.077      6.455      0.014      0.070      0.300
 C1_  N5 #5      N4     1   40   39    0     117.077      6.455      0.010      0.050      0.300
 C6   N5 #5      C1_    2   40    1    0     124.926      6.053      0.035      0.160      0.300
 C1_  N5 #5      C6     1   40    2    0     124.926      6.053      0.010      0.047      0.300
 N5   C6 #6      C7    40    2    2    0     112.671    -14.159      0.035     -0.485      0.390
 C7   C6 #6      N5     2    2   40    0     112.671    -14.159      0.021     -0.211      0.289
 N5   C6 #6      H6    40    2    5    0     119.080      6.758      0.035      0.275      0.463
 H6   C6 #6      N5     5    2   40    0     119.080      6.758      0.001      0.001      0.070
 C7   C6 #6      H6     2    2    5    0     128.238      7.234      0.021      0.077      0.207
 H6   C6 #6      C7     5    2    2    0     128.238      7.234      0.001      0.003      0.157
 C6   C7 #7      C8     2    2   63    2     106.406    -11.871      0.021     -0.184      0.300
 C8   C7 #7      C6    63    2    2    2     106.406    -11.871      0.015     -0.130      0.300
 C6   C7 #7      C9     2    2    4    2     126.074      5.021      0.021      0.078      0.300
 C9   C7 #7      C6     4    2    2    2     126.074      5.021     -0.005     -0.020      0.300
 C8   C7 #7      C9    63    2    4    3     127.470      5.028      0.015      0.055      0.300
 C9   C7 #7      C8     4    2   63    3     127.470      5.028     -0.005     -0.020      0.300
 N1   C8 #8      N4    66   63   39    0     111.611      0.746     -0.003     -0.003      0.525
 N4   C8 #8      N1    39   63   66    0     111.611      0.746      0.005      0.004      0.436
 N1   C8 #8      C7    66   63    2    1     142.741     10.358     -0.003     -0.027      0.300
 C7   C8 #8      N1     2   63   66    1     142.741     10.358      0.015      0.114      0.300
 N4   C8 #8      C7    39   63    2    1     105.643    -12.221      0.005     -0.047      0.300
 C7   C8 #8      N4     2   63   39    1     105.643    -12.221      0.015     -0.134      0.300
 N5   C1_ #11    C2_   40    1    1    0     114.355      5.677      0.010      0.044      0.300
 C2_  C1_ #11    N5     1    1   40    0     114.355      5.677      0.035      0.151      0.300
 N5   C1_ #11    O1_   40    1    6    0     109.722     -1.057      0.010     -0.008      0.300
 O1_  C1_ #11    N5     6    1   40    0     109.722     -1.057      0.020     -0.016      0.300
 N5   C1_ #11    H1_   40    1    5    0     108.741     -1.129      0.010     -0.010      0.335
 H1_  C1_ #11    N5     5    1   40    0     108.741     -1.129      0.004      0.000      0.023
 C2_  C1_ #11    O1_    1    1    6    0     107.731     -0.402      0.035     -0.006      0.173
 O1_  C1_ #11    C2_    6    1    1    0     107.731     -0.402      0.020     -0.009      0.417
 C2_  C1_ #11    H1_    1    1    5    0     109.984     -0.565      0.035     -0.011      0.227
 H1_  C1_ #11    C2_    5    1    1    0     109.984     -0.565      0.004      0.000      0.070
 O1_  C1_ #11    H1_    6    1    5    0     105.977     -2.600      0.020     -0.058      0.436
 H1_  C1_ #11    O1_    5    1    6    0     105.977     -2.600      0.004      0.000      0.013
 C1_  C2_ #12    O2_    1    1    6    0     111.715      3.582      0.035      0.055      0.173
 O2_  C2_ #12    C1_    6    1    1    0     111.715      3.582      0.027      0.100      0.417
 C1_  C2_ #12    C3_    1    1    1    0     102.650     -6.958      0.035     -0.127      0.206
 C3_  C2_ #12    C1_    1    1    1    0     102.650     -6.958      0.010     -0.036      0.206
 C1_  C2_ #12    H2_    1    1    5    0     115.156      4.607      0.035      0.093      0.227
 H2_  C2_ #12    C1_    5    1    1    0     115.156      4.607      0.001      0.001      0.070
 O2_  C2_ #12    C3_    6    1    1    0     108.177      0.044      0.027      0.001      0.417
 C3_  C2_ #12    O2_    1    1    6    0     108.177      0.044      0.010      0.000      0.173
 O2_  C2_ #12    H2_    6    1    5    0     106.815     -1.762      0.027     -0.052      0.436
 H2_  C2_ #12    O2_    5    1    6    0     106.815     -1.762      0.001      0.000      0.013
 C3_  C2_ #12    H2_    1    1    5    0     112.208      1.659      0.010      0.009      0.227
 H2_  C2_ #12    C3_    5    1    1    0     112.208      1.659      0.001      0.000      0.070
 C2_  O2_ #13    H21    1    6   21    0     107.316      0.813      0.027      0.014      0.256
 H21  O2_ #13    C2_   21    6    1    0     107.316      0.813      0.003      0.001      0.143
 C2_  C3_ #14    O3_    1    1    6    0     111.788      3.655      0.010      0.016      0.173
 O3_  C3_ #14    C2_    6    1    1    0     111.788      3.655      0.007      0.027      0.417
 C2_  C3_ #14    C4_    1    1    1    0     102.027     -7.581      0.010     -0.039      0.206
 C4_  C3_ #14    C2_    1    1    1    0     102.027     -7.581      0.015     -0.058      0.206
 C2_  C3_ #14    H3_    1    1    5    0     109.905     -0.644      0.010     -0.004      0.227
 H3_  C3_ #14    C2_    5    1    1    0     109.905     -0.644      0.002      0.000      0.070
 O3_  C3_ #14    C4_    6    1    1    0     112.480      4.347      0.007      0.032      0.417
 C4_  C3_ #14    O3_    1    1    6    0     112.480      4.347      0.015      0.028      0.173
 O3_  C3_ #14    H3_    6    1    5    0     108.735      0.158      0.007      0.001      0.436
 H3_  C3_ #14    O3_    5    1    6    0     108.735      0.158      0.002      0.000      0.013
 C4_  C3_ #14    H3_    1    1    5    0     111.803      1.254      0.015      0.011      0.227
 H3_  C3_ #14    C4_    5    1    1    0     111.803      1.254      0.002      0.000      0.070
 C3_  O3_ #15    H31    1    6   21    0     105.482     -1.021      0.007     -0.005      0.256
 H31  O3_ #15    C3_   21    6    1    0     105.482     -1.021      0.008     -0.003      0.143
 C3_  C4_ #16    C5_    1    1    1    0     113.451      3.843      0.015      0.030      0.206
 C5_  C4_ #16    C3_    1    1    1    0     113.451      3.843      0.021      0.042      0.206
 C3_  C4_ #16    O1_    1    1    6    0     106.629     -1.504      0.015     -0.010      0.173
 O1_  C4_ #16    C3_    6    1    1    0     106.629     -1.504      0.023     -0.037      0.417
 C3_  C4_ #16    H4_    1    1    5    0     110.688      0.139      0.015      0.001      0.227
 H4_  C4_ #16    C3_    5    1    1    0     110.688      0.139      0.004      0.000      0.070
 C5_  C4_ #16    O1_    1    1    6    0     110.276      2.143      0.021      0.020      0.173
 O1_  C4_ #16    C5_    6    1    1    0     110.276      2.143      0.023      0.052      0.417
 C5_  C4_ #16    H4_    1    1    5    0     108.259     -2.290      0.021     -0.028      0.227
 H4_  C4_ #16    C5_    5    1    1    0     108.259     -2.290      0.004     -0.002      0.070
 O1_  C4_ #16    H4_    6    1    5    0     107.375     -1.202      0.023     -0.031      0.436
 H4_  C4_ #16    O1_    5    1    6    0     107.375     -1.202      0.004      0.000      0.013
 C4_  C5_ #17    O5_    1    1    6    0     111.211      3.078      0.021      0.028      0.173
 O5_  C5_ #17    C4_    6    1    1    0     111.211      3.078      0.010      0.033      0.417
 C4_  C5_ #17    H51_   1    1    5    0     110.599      0.050      0.021      0.001      0.227
 H51_ C5_ #17    C4_    5    1    1    0     110.599      0.050      0.001      0.000      0.070
 C4_  C5_ #17    H52_   1    1    5    0     110.032     -0.517      0.021     -0.006      0.227
 H52_ C5_ #17    C4_    5    1    1    0     110.032     -0.517      0.002      0.000      0.070
 O5_  C5_ #17    H51_   6    1    5    0     108.206     -0.371      0.010     -0.004      0.436
 H51_ C5_ #17    O5_    5    1    6    0     108.206     -0.371      0.001      0.000      0.013
 O5_  C5_ #17    H52_   6    1    5    0     107.436     -1.141      0.010     -0.013      0.436
 H52_ C5_ #17    O5_    5    1    6    0     107.436     -1.141      0.002      0.000      0.013
 H51_ C5_ #17    H52_   5    1    5    0     109.272      0.436      0.001      0.000      0.115
 H52_ C5_ #17    H51_   5    1    5    0     109.272      0.436      0.002      0.000      0.115
 C5_  O5_ #18    H5_    1    6   21    0     106.646      0.143      0.010      0.001      0.256
 H5_  O5_ #18    C5_   21    6    1    0     106.646      0.143      0.002      0.000      0.143
 C1_  O1_ #19    C4_    1    6    1    0     108.322      1.396      0.020      0.022      0.309
 C4_  O1_ #19    C1_    1    6    1    0     108.322      1.396      0.023      0.025      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7401


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   C3   H2 #20        66 64 63  5        -0.617       0.000      0.043
 N1   C2   H2   C3 #3         66 64  5 63         0.665       0.000      0.043
 C3   C2   H2   N1 #1         63 64  5 66        -0.722       0.000      0.043
 C2   C3   N4   H3 #21        64 63 39  5        -0.807       0.000      0.019
 C2   C3   H3   N4 #4         64 63  5 39         1.068       0.000      0.019
 N4   C3   H3   C2 #2         39 63  5 64        -0.947       0.000      0.019
 C3   N4   N5   C8 #8         63 39 40 63         4.153       0.008      0.020
 C3   N4   C8   N5 #5         63 39 63 40        -2.967       0.004      0.020
 N5   N4   C8   C3 #3         40 39 63 63         3.049       0.004      0.020
 N4   N5   C6   C1_ #11       39 40  2  1        34.871      -0.133     -0.005
 N4   N5   C1_  C6 #6         39 40  1  2       -38.899      -0.166     -0.005
 C6   N5   C1_  N4 #4          2 40  1 39        42.997      -0.203     -0.005
 N5   C6   C7   H6 #22        40  2  2  5         0.947       0.000      0.012
 N5   C6   H6   C7 #7         40  2  5  2        -1.000       0.000      0.012
 C7   C6   H6   N5 #5          2  2  5 40         1.113       0.000      0.012
 C6   C7   C8   C9 #9          2  2 63  4         1.960       0.002      0.020
 C6   C7   C9   C8 #8          2  2  4 63        -2.327       0.002      0.020
 C8   C7   C9   C6 #6         63  2  4  2         2.369       0.002      0.020
 N1   C8   N4   C7 #7         66 63 39  2        -0.600       0.000      0.050
 N1   C8   C7   N4 #4         66 63  2 39         0.922       0.001      0.050
 N4   C8   C7   N1 #1         39 63  2 66        -0.580       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4749


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      N4       66  64  63  39     0      -0.881     0.002   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H3       66  64  63   5     0     178.021     0.008   0.000   7.000   0.000
 N1   C8 #8      N4 #4      C3       66  63  39  63     0      -3.115     0.012   0.000   4.000   0.000
 N1   C8 #8      N4 #4      N5       66  63  39  40     0    -179.887     0.000   0.000   4.000   0.000
 N1   C8 #8      C7 #7      C6       66  63   2   2     1    -178.296     0.002   0.000   1.800   0.000
 N1   C8 #8      C7 #7      C9       66  63   2   4     1      -0.766     0.000   0.000   1.800   0.000
 C2   N1 #1      C8 #8      N4       64  66  63  39     0       2.386     0.012   0.000   7.000   0.000
 C2   N1 #1      C8 #8      C7       64  66  63   2     0    -178.606     0.004   0.000   7.000   0.000
 C2   C3 #3      N4 #4      N5       64  63  39  40     0     177.894     0.005   0.000   4.000   0.000
 C2   C3 #3      N4 #4      C8       64  63  39  63     0       2.292     0.006   0.000   4.000   0.000
 C3   C2 #2      N1 #1      C8       63  64  66  63     0      -0.908     0.002   0.000   7.000   0.000
 C3   N4 #4      N5 #5      C6       63  39  40   2     0    -177.303     0.000   0.000   0.000   0.000
 C3   N4 #4      N5 #5      C1_      63  39  40   1     0      42.646     0.000   0.000   0.000   0.000
 C3   N4 #4      C8 #8      C7       63  39  63   2     0     177.509     0.008   0.000   4.000   0.000
 N4   C3 #3      C2 #2      H2       39  63  64   5     0     179.897     0.000   0.000   7.000   0.000
 N4   N5 #5      C6 #6      C7       39  40   2   2     0       2.326     0.006   0.000   3.700   0.000
 N4   N5 #5      C6 #6      H6       39  40   2   5     0    -176.590     0.013   0.000   3.700   0.000
 N4   N5 #5      C1_ #11    C2_      39  40   1   1     0      64.213     0.003   0.000   0.000   0.250
 N4   N5 #5      C1_ #11    O1_      39  40   1   6     0    -174.628     0.005   0.000   0.000   0.250
 N4   N5 #5      C1_ #11    H1_      39  40   1   5     0     -59.135     0.000   0.000   0.000   0.250
 N4   C8 #8      C7 #7      C6       39  63   2   2     1       0.747     0.000   0.000   1.800   0.000
 N4   C8 #8      C7 #7      C9       39  63   2   4     1     178.277     0.002   0.000   1.800   0.000
 N5   N4 #4      C3 #3      H3       40  39  63   5     0      -1.132     0.002   0.000   4.000   0.000
 N5   N4 #4      C8 #8      C7       40  39  63   2     0       0.737     0.001   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8       40   2   2  63     0      -1.980     0.014   0.000  12.000   0.000
 N5   C6 #6      C7 #7      C9       40   2   2   4     0    -179.555     0.001   0.000  12.000   0.000
 N5   C1_ #11    C2_ #12    O2_      40   1   1   6     0    -143.725     0.198   0.000   0.000   0.300
 N5   C1_ #11    C2_ #12    C3_      40   1   1   1     0     100.584     0.229   0.000   0.000   0.300
 N5   C1_ #11    C2_ #12    H2_      40   1   1   5     0     -21.650     0.214   0.000   0.000   0.300
 N5   C1_ #11    O1_ #19    C4_      40   1   6   1     0    -124.773     0.197   0.000   0.000   0.200
 C6   N5 #5      N4 #4      C8        2  40  39  63     0      -1.822     0.000   0.000   0.000   0.000
 C6   N5 #5      C1_ #11    C2_       2  40   1   1     0     -65.800     0.006   0.000   0.000   0.250
 C6   N5 #5      C1_ #11    O1_       2  40   1   6     0      55.359     0.004   0.000   0.000   0.250
 C6   N5 #5      C1_ #11    H1_       2  40   1   5     0     170.852     0.014   0.000   0.000   0.250
 C7   C6 #6      N5 #5      C1_       2   2  40   1     0     138.113     1.649   0.000   3.700   0.000
 C8   N1 #1      C2 #2      H2       63  66  64   5     0     178.375     0.006   0.000   7.000   0.000
 C8   N4 #4      C3 #3      H3       63  39  63   5     0    -176.734     0.013   0.000   4.000   0.000
 C8   N4 #4      N5 #5      C1_      63  39  40   1     0    -141.873     0.000   0.000   0.000   0.000
 C8   C7 #7      C6 #6      H6       63   2   2   5     0     176.814     0.037   0.000  12.000   0.000
 C9   C7 #7      C6 #6      H6        4   2   2   5     0      -0.761     0.002   0.000  12.000   0.000
 C1_  N5 #5      C6 #6      H6        1  40   2   5     0     -40.803     1.580   0.000   3.700   0.000
 C1_  C2_ #12    O2_ #13    H21       1   1   6  21     0      75.857     0.292   0.000   0.270   0.237
 C1_  C2_ #12    C3_ #14    O3_       1   1   1   6     0     153.465     0.510  -0.688   1.757   0.477
 C1_  C2_ #12    C3_ #14    C4_       1   1   1   1     5      33.056     0.443   0.144  -0.547   1.126
 C1_  C2_ #12    C3_ #14    H3_       1   1   1   5     0     -85.696    -0.180   0.639  -0.630   0.264
 C1_  O1_ #19    C4_ #16    C3_       1   6   1   1     5      21.527    -0.393   0.000   0.243  -0.596
 C1_  O1_ #19    C4_ #16    C5_       1   6   1   1     0     145.109     0.659  -0.681   0.755   0.755
 C1_  O1_ #19    C4_ #16    H4_       1   6   1   5     0     -97.144     0.953   0.571   0.319   0.570
 C2_  C1_ #11    O1_ #19    C4_       1   1   6   1     5       0.296    -0.596   0.000   0.243  -0.596
 C2_  C3_ #14    O3_ #15    H31       1   1   6  21     0     -29.339     0.187   0.000   0.270   0.237
 C2_  C3_ #14    C4_ #16    C5_       1   1   1   1     0    -156.110     0.230   0.103   0.681   0.332
 C2_  C3_ #14    C4_ #16    O1_       1   1   1   6     5     -34.522     0.021   0.000   0.000   0.054
 C2_  C3_ #14    C4_ #16    H4_       1   1   1   5     0      81.960    -0.175   0.639  -0.630   0.264
 O2_  C2_ #12    C1_ #11    O1_       6   1   1   6     0      94.024     2.161   0.408   1.397   0.961
 O2_  C2_ #12    C1_ #11    H1_       6   1   1   5     0     -21.049    -0.291  -0.654   1.072   0.279
 O2_  C2_ #12    C3_ #14    O3_       6   1   1   6     0      35.248     1.186   0.408   1.397   0.961
 O2_  C2_ #12    C3_ #14    C4_       6   1   1   1     0     -85.161     1.550  -0.688   1.757   0.477
 O2_  C2_ #12    C3_ #14    H3_       6   1   1   5     0     156.087     0.244  -0.654   1.072   0.279
 C3_  C2_ #12    C1_ #11    O1_       1   1   1   6     5     -21.667     0.038   0.000   0.000   0.054
 C3_  C2_ #12    C1_ #11    H1_       1   1   1   5     0    -136.740     0.007   0.639  -0.630   0.264
 C3_  C2_ #12    O2_ #13    H21       1   1   6  21     0    -171.879     0.016   0.000   0.270   0.237
 C3_  C4_ #16    C5_ #17    O5_       1   1   1   6     0      55.081     0.648  -0.688   1.757   0.477
 C3_  C4_ #16    C5_ #17    H51_      1   1   1   5     0     -65.178    -0.061   0.639  -0.630   0.264
 C3_  C4_ #16    C5_ #17    H52_      1   1   1   5     0     174.002     0.001   0.639  -0.630   0.264
 O3_  C3_ #14    C2_ #12    H2_       6   1   1   5     0     -82.327     0.767  -0.654   1.072   0.279
 O3_  C3_ #14    C4_ #16    C5_       6   1   1   1     0      83.965     1.522  -0.688   1.757   0.477
 O3_  C3_ #14    C4_ #16    O1_       6   1   1   6     0    -154.448     0.649   0.408   1.397   0.961
 O3_  C3_ #14    C4_ #16    H4_       6   1   1   5     0     -37.965    -0.096  -0.654   1.072   0.279
 C4_  C3_ #14    C2_ #12    H2_       1   1   1   5     0     157.264     0.014   0.639  -0.630   0.264
 C4_  C3_ #14    O3_ #15    H31       1   1   6  21     0      84.756     0.354   0.000   0.270   0.237
 C4_  C5_ #17    O5_ #18    H5_       1   1   6  21     0     177.677     0.001   0.000   0.270   0.237
 C4_  O1_ #19    C1_ #11    H1_       1   6   1   5     0     117.991     0.969   0.571   0.319   0.570
 C5_  C4_ #16    C3_ #14    H3_       1   1   1   5     0     -38.713     0.396   0.639  -0.630   0.264
 O5_  C5_ #17    C4_ #16    O1_       6   1   1   6     0     -64.445     1.442   0.408   1.397   0.961
 O5_  C5_ #17    C4_ #16    H4_       6   1   1   5     0     178.354     0.001  -0.654   1.072   0.279
 O1_  C1_ #11    C2_ #12    H2_       6   1   1   5     0    -143.901     0.493  -0.654   1.072   0.279
 O1_  C4_ #16    C3_ #14    H3_       6   1   1   5     0      82.874     0.777  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H51_      6   1   1   5     0     175.296     0.010  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H52_      6   1   1   5     0      54.477     0.199  -0.654   1.072   0.279
 H2   C2 #2      C3 #3      H3        5  64  63   5     0      -1.201     0.003   0.000   7.000   0.000
 H1_  C1_ #11    C2_ #12    H2_       5   1   1   5     0     101.026    -0.978   0.284  -1.386   0.314
 H2_  C2_ #12    O2_ #13    H21       5   1   6  21     0     -50.894     0.339   0.596  -0.276   0.346
 H2_  C2_ #12    C3_ #14    H3_       5   1   1   5     0      38.512    -0.195   0.284  -1.386   0.314
 H3_  C3_ #14    O3_ #15    H31       5   1   6  21     0    -150.856     0.138   0.596  -0.276   0.346
 H3_  C3_ #14    C4_ #16    H4_       5   1   1   5     0    -160.643    -0.070   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H51_      5   1   1   5     0      58.095    -0.781   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H52_      5   1   1   5     0     -62.725    -0.886   0.284  -1.386   0.314
 H51_ C5_ #17    O5_ #18    H5_       5   1   6  21     0     -60.659     0.234   0.596  -0.276   0.346
 H52_ C5_ #17    O5_ #18    H5_       5   1   6  21     0      57.211     0.266   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    17.2745


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    72.818     9.796    39.436   -29.640    60.588     2.434

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.453   -0.039    0.209   -0.248   25.285  3.767  0.070 
 N5 #5      C2 #2       3.528    0.042    0.379   -0.336   -3.381  4.055  0.068 
 C6 #6      N1 #1       3.526   -0.003    0.262   -0.266    1.969  3.955  0.063 
 C6 #6      C2 #2       4.105   -0.067    0.089   -0.156   -0.308  4.193  0.068 
 C6 #6      C3 #3       3.517    0.153    0.578   -0.425    1.053  4.193  0.068 
 C7 #7      C2 #2       3.537    0.131    0.541   -0.410    0.590  4.193  0.068 
 C7 #7      C3 #3       3.432    0.264    0.762   -0.498   -2.373  4.193  0.068 
 C9 #9      N1 #1       3.330    0.108    0.482   -0.374  -20.495  3.930  0.064 
 C9 #9      C2 #2       4.554   -0.055    0.022   -0.076    2.740  4.174  0.068 
 C9 #9      C3 #3       4.720   -0.047    0.014   -0.060  -10.332  4.174  0.068 
 C9 #9      N4 #4       3.594    0.014    0.327   -0.313   15.580  4.073  0.069 
 C9 #9      N5 #5       3.655   -0.026    0.233   -0.259  -20.810  4.032  0.068 
 N9 #10     N1 #1       4.229   -0.050    0.016   -0.066   24.437  3.767  0.070 
 N9 #10     C6 #6       3.530    0.041    0.376   -0.335    1.938  4.055  0.068 
 N9 #10     C8 #8       3.621   -0.006    0.278   -0.284   -5.349  4.055  0.068 
 C1_ #11    C2 #2       4.367   -0.057    0.027   -0.085    3.768  4.075  0.067 
 C1_ #11    C3 #3       3.166    0.631    1.314   -0.683  -15.159  4.075  0.067 
 C1_ #11    C7 #7       3.581    0.021    0.329   -0.309    4.897  4.075  0.067 
 C1_ #11    C8 #8       3.536    0.047    0.382   -0.335    6.379  4.075  0.067 
 C2_ #12    C2 #2       4.660   -0.044    0.012   -0.055    1.524  4.075  0.067 
 C2_ #12    C3 #3       3.671   -0.018    0.244   -0.263   -7.535  4.075  0.067 
 C2_ #12    N4 #4       3.064    0.708    1.445   -0.738   10.371  3.961  0.070 
 C2_ #12    C6 #6       3.220    0.486    1.099   -0.613   -1.066  4.075  0.067 
 C2_ #12    C7 #7       4.011   -0.066    0.081   -0.147    2.518  4.075  0.067 
 C2_ #12    C8 #8       3.933   -0.063    0.104   -0.168    3.303  4.075  0.067 
 O2_ #13    C3 #3       4.239   -0.053    0.024   -0.077   15.880  3.936  0.063 
 O2_ #13    N4 #4       4.044   -0.061    0.031   -0.092  -25.547  3.799  0.070 
 O2_ #13    N5 #5       3.689   -0.071    0.085   -0.156   28.497  3.742  0.071 
 C3_ #14    N4 #4       4.165   -0.064    0.037   -0.101   10.218  3.961  0.070 
 C3_ #14    N5 #5       3.287    0.152    0.587   -0.434  -13.145  3.914  0.070 
 C3_ #14    C6 #6       3.493    0.079    0.442   -0.363   -1.312  4.075  0.067 
 C3_ #14    C7 #7       4.443   -0.054    0.022   -0.075    2.277  4.075  0.067 
 O3_ #15    C1_ #11     3.643   -0.065    0.105   -0.170  -29.767  3.771  0.068 
 O3_ #15    O2_ #13     2.628    1.446    2.530   -1.084   43.003  3.558  0.076 
 C4_ #16    N4 #4       4.583   -0.043    0.010   -0.054    9.295  3.961  0.070 
 C4_ #16    N5 #5       3.401    0.047    0.395   -0.349  -12.712  3.914  0.070 
 C4_ #16    C6 #6       3.738   -0.037    0.196   -0.233   -1.227  4.075  0.067 
 C4_ #16    O2_ #13     2.997    0.451    1.053   -0.603  -15.562  3.771  0.068 
 C5_ #17    N5 #5       4.330   -0.053    0.019   -0.072  -13.355  3.914  0.070 
 C5_ #17    C6 #6       4.243   -0.063    0.039   -0.102   -1.083  4.075  0.067 
 C5_ #17    C1_ #11     3.607   -0.037    0.204   -0.241   12.379  3.938  0.068 
 C5_ #17    C2_ #12     3.738   -0.060    0.131   -0.191    5.155  3.938  0.068 
 C5_ #17    O3_ #15     3.237    0.077    0.444   -0.367  -14.428  3.771  0.068 
 O5_ #18    N5 #5       4.106   -0.056    0.021   -0.077   34.180  3.742  0.071 
 O5_ #18    C6 #6       3.565   -0.023    0.215   -0.239    3.123  3.936  0.063 
 O5_ #18    C1_ #11     3.863   -0.066    0.050   -0.116  -37.460  3.771  0.068 
 O5_ #18    C2_ #12     4.071   -0.057    0.025   -0.082  -15.342  3.771  0.068 
 O5_ #18    C3_ #14     2.937    0.620    1.306   -0.686  -15.873  3.771  0.068 
 O5_ #18    O3_ #15     3.834   -0.064    0.029   -0.093   39.533  3.558  0.076 
 O1_ #19    C3 #3       4.512   -0.041    0.011   -0.051   12.295  3.936  0.063 
 O1_ #19    N4 #4       3.643   -0.065    0.119   -0.183  -17.496  3.799  0.070 
 O1_ #19    C6 #6       2.988    0.830    1.577   -0.747    2.296  3.936  0.063 
 O1_ #19    C7 #7       4.285   -0.051    0.021   -0.072   -4.718  3.936  0.063 
 O1_ #19    O2_ #13     3.204   -0.020    0.282   -0.302   29.145  3.558  0.076 
 O1_ #19    O3_ #15     3.616   -0.075    0.062   -0.137   25.872  3.558  0.076 
 O1_ #19    O5_ #18     2.920    0.281    0.832   -0.551   31.932  3.558  0.076 
 H2 #20     N4 #4       3.208    0.005    0.133   -0.128    5.311  3.633  0.028 
 H2 #20     C8 #8       3.151    0.070    0.234   -0.164    1.651  3.793  0.025 
 H3 #21     N1 #1       3.356   -0.034    0.035   -0.069   -6.200  3.368  0.034 
 H3 #21     N5 #5       2.975    0.075    0.267   -0.192   -7.770  3.563  0.030 
 H3 #21     C8 #8       3.251    0.029    0.163   -0.134    1.602  3.793  0.025 
 H3 #21     C1_ #11     3.179    0.005    0.131   -0.126   10.014  3.599  0.028 
 H3 #21     C2_ #12     3.754   -0.026    0.016   -0.043    3.667  3.599  0.028 
 H3 #21     H2 #20      2.778   -0.017    0.050   -0.067    1.982  2.970  0.022 
 H6 #22     N4 #4       3.195    0.008    0.140   -0.131    5.333  3.633  0.028 
 H6 #22     C8 #8       3.279    0.021    0.148   -0.127    1.588  3.793  0.025 
 H6 #22     C9 #9       2.869    0.313    0.603   -0.291    6.298  3.763  0.025 
 H6 #22     N9 #10      3.724   -0.028    0.017   -0.044   -7.352  3.563  0.030 
 H6 #22     C1_ #11     2.874    0.172    0.414   -0.242    8.294  3.599  0.028 
 H6 #22     C2_ #12     3.527   -0.028    0.036   -0.064    3.899  3.599  0.028 
 H6 #22     C3_ #14     3.341   -0.020    0.072   -0.091    4.113  3.599  0.028 
 H6 #22     C4_ #16     3.354   -0.021    0.068   -0.089    4.098  3.599  0.028 
 H6 #22     C5_ #17     3.489   -0.027    0.042   -0.069    3.941  3.599  0.028 
 H6 #22     O5_ #18     2.612    0.283    0.621   -0.338  -12.725  3.325  0.035 
 H6 #22     O1_ #19     2.792    0.077    0.297   -0.220   -9.815  3.325  0.035 
 H1_ #23    C3 #3       2.985    0.192    0.424   -0.232    0.000  3.793  0.025 
 H1_ #23    N4 #4       2.687    0.529    0.928   -0.399    0.000  3.633  0.028 
 H1_ #23    C6 #6       3.405   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H1_ #23    C8 #8       4.002   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H1_ #23    O2_ #13     2.509    0.505    0.942   -0.437    0.000  3.325  0.035 
 H1_ #23    C3_ #14     3.247   -0.008    0.101   -0.110    0.000  3.599  0.028 
 H1_ #23    C4_ #16     3.025    0.060    0.234   -0.174    0.000  3.599  0.028 
 H1_ #23    H3 #21      2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H2_ #24    C2 #2       4.039   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2_ #24    C3 #3       3.318    0.011    0.128   -0.117    0.000  3.793  0.025 
 H2_ #24    N4 #4       2.767    0.359    0.690   -0.331    0.000  3.633  0.028 
 H2_ #24    N5 #5       2.665    0.479    0.868   -0.389    0.000  3.563  0.030 
 H2_ #24    C6 #6       3.176    0.058    0.214   -0.156    0.000  3.793  0.025 
 H2_ #24    C7 #7       3.600   -0.022    0.047   -0.069    0.000  3.793  0.025 
 H2_ #24    C8 #8       3.370    0.000    0.107   -0.106    0.000  3.793  0.025 
 H2_ #24    O3_ #15     2.911    0.015    0.183   -0.168    0.000  3.325  0.035 
 H2_ #24    C4_ #16     3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H2_ #24    O1_ #19     3.322   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H2_ #24    H1_ #23     2.848   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H21 #25    C3 #3       3.713   -0.025    0.010   -0.035  -10.647  3.403  0.031 
 H21 #25    C1_ #11     2.755    0.070    0.274   -0.204   23.057  3.276  0.033 
 H21 #25    C3_ #14     3.237   -0.033    0.038   -0.071    8.485  3.276  0.033 
 H21 #25    H1_ #23     2.518   -0.006    0.077   -0.083    0.000  2.792  0.021 
 H21 #25    H2_ #24     2.223    0.136    0.322   -0.185    0.000  2.792  0.021 
 H3_ #26    N5 #5       3.267   -0.016    0.088   -0.105    0.000  3.563  0.030 
 H3_ #26    C6 #6       3.023    0.156    0.370   -0.214    0.000  3.793  0.025 
 H3_ #26    C7 #7       3.846   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H3_ #26    C1_ #11     2.839    0.211    0.472   -0.261    0.000  3.599  0.028 
 H3_ #26    O2_ #13     3.318   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H3_ #26    C5_ #17     2.687    0.465    0.838   -0.373    0.000  3.599  0.028 
 H3_ #26    O5_ #18     2.512    0.498    0.931   -0.433    0.000  3.325  0.035 
 H3_ #26    O1_ #19     2.842    0.046    0.242   -0.196    0.000  3.325  0.035 
 H3_ #26    H6 #22      2.759   -0.015    0.055   -0.070    0.000  2.970  0.022 
 H3_ #26    H2_ #24     2.401    0.107    0.279   -0.172    0.000  2.970  0.022 
 H31 #27    C2_ #12     2.371    0.802    1.337   -0.535   11.522  3.276  0.033 
 H31 #27    O2_ #13     2.005    0.085    0.231   -0.146  -43.946  2.469  0.019 
 H31 #27    C4_ #16     2.789    0.049    0.238   -0.188    9.826  3.276  0.033 
 H31 #27    H2_ #24     2.895   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H31 #27    H3_ #26     2.799   -0.021    0.020   -0.042    0.000  2.792  0.021 
 H4_ #28    C1_ #11     2.872    0.174    0.416   -0.243    0.000  3.599  0.028 
 H4_ #28    C2_ #12     2.791    0.274    0.566   -0.292    0.000  3.599  0.028 
 H4_ #28    O2_ #13     2.874    0.030    0.213   -0.182    0.000  3.325  0.035 
 H4_ #28    O3_ #15     2.586    0.331    0.691   -0.360    0.000  3.325  0.035 
 H4_ #28    O5_ #18     3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H4_ #28    H3_ #26     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4_ #28    H31 #27     2.615   -0.017    0.048   -0.065    0.000  2.792  0.021 
 H51_ #29   C3_ #14     2.855    0.192    0.444   -0.252    0.000  3.599  0.028 
 H51_ #29   O3_ #15     3.045   -0.019    0.106   -0.125    0.000  3.325  0.035 
 H51_ #29   O1_ #19     3.386   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H51_ #29   H3_ #26     3.002   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H51_ #29   H4_ #28     2.471    0.059    0.202   -0.143    0.000  2.970  0.022 
 H52_ #30   C3_ #14     3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H52_ #30   O1_ #19     2.655    0.217    0.521   -0.304    0.000  3.325  0.035 
 H52_ #30   H4_ #28     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H5_ #31    C4_ #16     3.267   -0.033    0.034   -0.067    8.411  3.276  0.033 
 H5_ #31    H51_ #29    2.280    0.086    0.243   -0.157    0.000  2.792  0.021 
 H5_ #31    H52_ #30    2.247    0.113    0.286   -0.173    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BUYTOE10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          19
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    C2 #2         2    C3 #3         2    N4 #4        39
 N5 #5        65    C6 #6        64    C7 #7        64    C8 #8        63
 C9 #9         4    N9 #10       42    C1_ #11       1    C2_ #12       1
 O2_ #13       6    C3_ #14       1    O3_ #15       6    C4_ #16       1
 C5_ #17       1    O5_ #18       6    O1_ #19       6    H2 #20        5
 H3 #21        5    H6 #22        5    H1_ #23       5    H2_ #24       5
 H21 #25      21    H3_ #26       5    H31 #27      21    H4_ #28       5
 H51_ #29      5    H52_ #30      5    H5_ #31      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=C   C2 #2       C=C    C3 #3       C=C    N4 #4       NPYL
 N5 #5       N5A    C6 #6       C5B    C7 #7       C5B    C8 #8       C5A 
 C9 #9       CSP    N9 #10      NSP    C1_ #11     CR     C2_ #12     CR  
 O2_ #13     OR     C3_ #14     CR     O3_ #15     OR     C4_ #16     CR  
 C5_ #17     CR     O5_ #18     OR     O1_ #19     OR     H2 #20      HC  
 H3 #21      HC     H6 #22      HC     H1_ #23     HC     H2_ #24     HC  
 H21 #25     HOR    H3_ #26     HC     H31 #27     HOR    H4_ #28     HC  
 H51_ #29    HC     H52_ #30    HC     H5_ #31     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.553    C2 #2     -0.050    C3 #3     -0.181    N4 #4      0.601
 N5 #5     -0.707    C6 #6      0.139    C7 #7      0.019    C8 #8     -0.068
 C9 #9      0.538    N9 #10    -0.557    C1_ #11    0.649    C2_ #12    0.280
 O2_ #13   -0.680    C3_ #14    0.280    O3_ #15   -0.680    C4_ #16    0.280
 C5_ #17    0.280    O5_ #18   -0.680    O1_ #19   -0.560    H2 #20     0.150
 H3 #21     0.150    H6 #22     0.150    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.400    H3_ #26    0.000    H31 #27    0.400    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N9 #10     0.000    C1_ #11    0.000    C2_ #12    0.000
 O2_ #13    0.000    C3_ #14    0.000    O3_ #15    0.000    C4_ #16    0.000
 C5_ #17    0.000    O5_ #18    0.000    O1_ #19    0.000    H2 #20     0.000
 H3 #21     0.000    H6 #22     0.000    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.000    H3_ #26    0.000    H31 #27    0.000    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    144.89777
 
 Bond Stretching          2.63623
 Angle Bending           45.95868
 Out-of-Plane Bending    -0.02967
 Stretch-Bend            -1.34535
 Bond Torsion
     Rotatable Bonds      2.74417
     Ring Bonds          10.22003
     Total Torsion       12.96419
 Nonbonded
     vdW Repulsion       38.70598
     vdW Attraction     -29.71877
     Net vdW              8.98722
 Electrostatic           75.72648
 
     RMS gradient =  1.67E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         40    2     0      1.403    1.370    0.033     0.439     6.110
 N1 #1      C8 #8         40   63     0      1.369    1.348    0.021     0.201     6.733
 N1 #1      C1_ #11       40    1     0      1.454    1.446    0.008     0.022     4.922
 C2 #2      C3 #3          2    2     0      1.349    1.333    0.016     0.164     9.505
 C2 #2      H2 #20         2    5     0      1.080    1.083   -0.003     0.002     5.170
 C3 #3      N4 #4          2   39     1      1.385    1.368    0.017     0.126     6.164
 C3 #3      H3 #21         2    5     0      1.075    1.083   -0.008     0.027     5.170
 N4 #4      N5 #5         39   65     0      1.344    1.339    0.005     0.009     5.513
 N4 #4      C8 #8         39   63     0      1.382    1.364    0.018     0.137     6.301
 N5 #5      C6 #6         65   64     0      1.344    1.335    0.009     0.052     8.258
 C6 #6      C7 #7         64   64     0      1.417    1.418   -0.001     0.000     4.313
 C6 #6      H6 #22        64    5     0      1.083    1.080    0.003     0.005     5.506
 C7 #7      C8 #8         64   63     0      1.364    1.377   -0.013     0.089     7.118
 C7 #7      C9 #9         64    4     1      1.419    1.422   -0.003     0.003     5.492
 C9 #9      N9 #10         4   42     0      1.161    1.160    0.001     0.001    16.582
 C1_ #11    C2_ #12        1    1     0      1.539    1.508    0.031     0.282     4.258
 C1_ #11    O1_ #19        1    6     0      1.444    1.418    0.026     0.237     5.047
 C1_ #11    H1_ #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2_ #12    O2_ #13        1    6     0      1.426    1.418    0.008     0.023     5.047
 C2_ #12    C3_ #14        1    1     0      1.517    1.508    0.009     0.024     4.258
 C2_ #12    H2_ #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 O2_ #13    H21 #25        6   21     0      0.981    0.972    0.009     0.045     7.794
 C3_ #14    O3_ #15        1    6     0      1.438    1.418    0.020     0.140     5.047
 C3_ #14    C4_ #16        1    1     0      1.524    1.508    0.016     0.074     4.258
 C3_ #14    H3_ #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 O3_ #15    H31 #27        6   21     0      0.975    0.972    0.003     0.005     7.794
 C4_ #16    C5_ #17        1    1     0      1.530    1.508    0.022     0.145     4.258
 C4_ #16    O1_ #19        1    6     0      1.449    1.418    0.031     0.329     5.047
 C4_ #16    H4_ #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5_ #17    O5_ #18        1    6     0      1.426    1.418    0.008     0.024     5.047
 C5_ #17    H51_ #29       1    5     0      1.094    1.093    0.001     0.001     4.766
 C5_ #17    H52_ #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 O5_ #18    H5_ #31        6   21     0      0.978    0.972    0.006     0.018     7.794

      TOTAL BOND STRAIN ENERGY =     2.6362


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8     2   40   63    0     107.144    120.447    -13.303      4.274      1.008
 C2   N1 #1      C1_    2   40    1    0     128.332    118.873      9.459      1.828      0.998
 C8   N1 #1      C1_   63   40    1    0     123.515    114.473      9.042      1.820      1.084
 N1   C2 #2      C3    40    2    2    0     109.508    126.830    -17.322      5.699      0.773
 N1   C2 #2      H2    40    2    5    0     121.079    112.322      8.757      0.896      0.568
 C3   C2 #2      H2     2    2    5    0     129.413    121.004      8.409      0.781      0.535
 C2   C3 #3      N4     2    2   39    1     106.707    122.360    -15.653      5.815      0.976
 C2   C3 #3      H3     2    2    5    0     131.150    121.004     10.146      1.122      0.535
 N4   C3 #3      H3    39    2    5    1     122.139    115.724      6.415      0.564      0.655
 C3   N4 #4      N5     2   39   65    1     137.749    133.220      4.529      0.392      0.900
 C3   N4 #4      C8     2   39   63    1     109.318    130.275    -20.957      9.470      0.858
 N5   N4 #4      C8    65   39   63    0     112.928    112.087      0.841      0.020      1.284
 N4   N5 #5      C6    39   65   64    0     102.931    101.550      1.381      0.072      1.738
 N5   C6 #6      C7    65   64   64    0     113.503    113.570     -0.067      0.000      0.916
 N5   C6 #6      H6    65   64    5    0     118.438    118.412      0.026      0.000      0.664
 C7   C6 #6      H6    64   64    5    0     128.059    127.405      0.654      0.005      0.546
 C6   C7 #7      C8    64   64   63    0     103.413    108.239     -4.826      0.457      0.866
 C6   C7 #7      C9    64   64    4    1     128.237    126.131      2.106      0.077      0.804
 C8   C7 #7      C9    63   64    4    1     128.345    123.889      4.456      0.356      0.845
 N1   C8 #8      N4    40   63   39    0     107.308    119.261    -11.953      3.773      1.112
 N1   C8 #8      C7    40   63   64    0     145.466    130.865     14.601      3.546      0.845
 N4   C8 #8      C7    39   63   64    0     107.225    107.255     -0.030      0.000      0.813
 C7   C9 #9      N9    64    4   42    1     178.938    180.000     -1.062      0.012      0.473
 N1   C1_ #11    C2_   40    1    1    0     111.780    108.678      3.102      0.233      1.130
 N1   C1_ #11    O1_   40    1    6    0     110.480    110.779     -0.299      0.003      1.371
 N1   C1_ #11    H1_   40    1    5    0     109.788    109.870     -0.082      0.000      0.719
 C2_  C1_ #11    O1_    1    1    6    0     106.662    108.133     -1.471      0.048      0.992
 C2_  C1_ #11    H1_    1    1    5    0     110.996    110.549      0.447      0.003      0.636
 O1_  C1_ #11    H1_    6    1    5    0     106.987    108.577     -1.590      0.044      0.781
 C1_  C2_ #12    O2_    1    1    6    0     114.556    108.133      6.423      0.857      0.992
 C1_  C2_ #12    C3_    1    1    1    0     101.146    109.608     -8.462      1.415      0.851
 C1_  C2_ #12    H2_    1    1    5    0     110.941    110.549      0.392      0.002      0.636
 O2_  C2_ #12    C3_    6    1    1    0     111.485    108.133      3.353      0.239      0.992
 O2_  C2_ #12    H2_    6    1    5    0     108.181    108.577     -0.396      0.003      0.781
 C3_  C2_ #12    H2_    1    1    5    0     110.420    110.549     -0.129      0.000      0.636
 C2_  O2_ #13    H21    1    6   21    0     105.817    106.503     -0.686      0.008      0.793
 C2_  C3_ #14    O3_    1    1    6    0     107.681    108.133     -0.452      0.004      0.992
 C2_  C3_ #14    C4_    1    1    1    0     102.271    109.608     -7.337      1.056      0.851
 C2_  C3_ #14    H3_    1    1    5    0     113.448    110.549      2.899      0.115      0.636
 O3_  C3_ #14    C4_    6    1    1    0     110.904    108.133      2.771      0.164      0.992
 O3_  C3_ #14    H3_    6    1    5    0     107.581    108.577     -0.996      0.017      0.781
 C4_  C3_ #14    H3_    1    1    5    0     114.754    110.549      4.205      0.239      0.636
 C3_  O3_ #15    H31    1    6   21    0     107.880    106.503      1.377      0.033      0.793
 C3_  C4_ #16    C5_    1    1    1    0     112.955    109.608      3.347      0.204      0.851
 C3_  C4_ #16    O1_    1    1    6    0     107.066    108.133     -1.067      0.025      0.992
 C3_  C4_ #16    H4_    1    1    5    0     112.250    110.549      1.701      0.040      0.636
 C5_  C4_ #16    O1_    1    1    6    0     107.373    108.133     -0.760      0.013      0.992
 C5_  C4_ #16    H4_    1    1    5    0     110.123    110.549     -0.426      0.003      0.636
 O1_  C4_ #16    H4_    6    1    5    0     106.709    108.577     -1.868      0.061      0.781
 C4_  C5_ #17    O5_    1    1    6    0     109.529    108.133      1.396      0.042      0.992
 C4_  C5_ #17    H51_   1    1    5    0     111.879    110.549      1.330      0.024      0.636
 C4_  C5_ #17    H52_   1    1    5    0     111.159    110.549      0.610      0.005      0.636
 O5_  C5_ #17    H51_   6    1    5    0     107.159    108.577     -1.418      0.035      0.781
 O5_  C5_ #17    H52_   6    1    5    0     108.124    108.577     -0.453      0.004      0.781
 H51_ C5_ #17    H52_   5    1    5    0     108.841    108.836      0.005      0.000      0.516
 C5_  O5_ #18    H5_    1    6   21    0     106.331    106.503     -0.172      0.001      0.793
 C1_  O1_ #19    C4_    1    6    1    0     108.179    106.926      1.253      0.041      1.197

     TOTAL ANGLE STRAIN ENERGY =    45.9587


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8     2   40   63    0     107.144    -13.303      0.033     -0.327      0.300
 C8   N1 #1      C2    63   40    2    0     107.144    -13.303      0.021     -0.209      0.300
 C2   N1 #1      C1_    2   40    1    0     128.332      9.459      0.033      0.233      0.300
 C1_  N1 #1      C2     1   40    2    0     128.332      9.459      0.008      0.056      0.300
 C8   N1 #1      C1_   63   40    1    0     123.515      9.042      0.021      0.142      0.300
 C1_  N1 #1      C8     1   40   63    0     123.515      9.042      0.008      0.054      0.300
 N1   C2 #2      C3    40    2    2    0     109.508    -17.322      0.033     -0.554      0.390
 C3   C2 #2      N1     2    2   40    0     109.508    -17.322      0.016     -0.198      0.289
 N1   C2 #2      H2    40    2    5    0     121.079      8.757      0.033      0.332      0.463
 H2   C2 #2      N1     5    2   40    0     121.079      8.757     -0.003     -0.004      0.070
 C3   C2 #2      H2     2    2    5    0     129.413      8.409      0.016      0.069      0.207
 H2   C2 #2      C3     5    2    2    0     129.413      8.409     -0.003     -0.009      0.157
 C2   C3 #3      N4     2    2   39    2     106.707    -15.653      0.016     -0.185      0.300
 N4   C3 #3      C2    39    2    2    2     106.707    -15.653      0.017     -0.202      0.300
 C2   C3 #3      H3     2    2    5    0     131.150     10.146      0.016      0.083      0.207
 H3   C3 #3      C2     5    2    2    0     131.150     10.146     -0.008     -0.034      0.157
 N4   C3 #3      H3    39    2    5    2     122.139      6.415      0.017      0.083      0.300
 H3   C3 #3      N4     5    2   39    2     122.139      6.415     -0.008     -0.014      0.100
 C3   N4 #4      N5     2   39   65    1     137.749      4.529      0.017      0.059      0.300
 N5   N4 #4      C3    65   39    2    1     137.749      4.529      0.005      0.016      0.300
 C3   N4 #4      C8     2   39   63    1     109.318    -20.957      0.017     -0.271      0.300
 C8   N4 #4      C3    63   39    2    1     109.318    -20.957      0.018     -0.279      0.300
 N5   N4 #4      C8    65   39   63    0     112.928      0.841      0.005      0.005      0.506
 C8   N4 #4      N5    63   39   65    0     112.928      0.841      0.018      0.028      0.741
 N4   N5 #5      C6    39   65   64    0     102.931      1.381      0.005      0.009      0.528
 C6   N5 #5      N4    64   65   39    0     102.931      1.381      0.009      0.021      0.644
 N5   C6 #6      C7    65   64   64    0     113.503     -0.067      0.009     -0.001      0.403
 C7   C6 #6      N5    64   64   65    0     113.503     -0.067     -0.001      0.000      0.079
 N5   C6 #6      H6    65   64    5    0     118.438      0.026      0.009      0.000      0.436
 H6   C6 #6      N5     5   64   65    0     118.438      0.026      0.003      0.000      0.051
 C7   C6 #6      H6    64   64    5    0     128.059      0.654     -0.001      0.000      0.369
 H6   C6 #6      C7     5   64   64    0     128.059      0.654      0.003      0.000      0.085
 C6   C7 #7      C8    64   64   63    0     103.413     -4.826     -0.001      0.000      0.030
 C8   C7 #7      C6    63   64   64    0     103.413     -4.826     -0.013      0.032      0.206
 C6   C7 #7      C9    64   64    4    1     128.237      2.106     -0.001     -0.001      0.300
 C9   C7 #7      C6     4   64   64    1     128.237      2.106     -0.003     -0.005      0.300
 C8   C7 #7      C9    63   64    4    1     128.345      4.456     -0.013     -0.044      0.300
 C9   C7 #7      C8     4   64   63    1     128.345      4.456     -0.003     -0.010      0.300
 N1   C8 #8      N4    40   63   39    0     107.308    -11.953      0.021     -0.187      0.300
 N4   C8 #8      N1    39   63   40    0     107.308    -11.953      0.018     -0.159      0.300
 N1   C8 #8      C7    40   63   64    0     145.466     14.601      0.021      0.229      0.300
 C7   C8 #8      N1    64   63   40    0     145.466     14.601     -0.013     -0.143      0.300
 N4   C8 #8      C7    39   63   64    0     107.225     -0.030      0.018     -0.001      0.422
 C7   C8 #8      N4    64   63   39    0     107.225     -0.030     -0.013      0.000      0.409
 N1   C1_ #11    C2_   40    1    1    0     111.780      3.102      0.008      0.018      0.300
 C2_  C1_ #11    N1     1    1   40    0     111.780      3.102      0.031      0.073      0.300
 N1   C1_ #11    O1_   40    1    6    0     110.480     -0.299      0.008     -0.002      0.300
 O1_  C1_ #11    N1     6    1   40    0     110.480     -0.299      0.026     -0.006      0.300
 N1   C1_ #11    H1_   40    1    5    0     109.788     -0.082      0.008     -0.001      0.335
 H1_  C1_ #11    N1     5    1   40    0     109.788     -0.082      0.004      0.000      0.023
 C2_  C1_ #11    O1_    1    1    6    0     106.662     -1.471      0.031     -0.020      0.173
 O1_  C1_ #11    C2_    6    1    1    0     106.662     -1.471      0.026     -0.040      0.417
 C2_  C1_ #11    H1_    1    1    5    0     110.996      0.447      0.031      0.008      0.227
 H1_  C1_ #11    C2_    5    1    1    0     110.996      0.447      0.004      0.000      0.070
 O1_  C1_ #11    H1_    6    1    5    0     106.987     -1.590      0.026     -0.046      0.436
 H1_  C1_ #11    O1_    5    1    6    0     106.987     -1.590      0.004      0.000      0.013
 C1_  C2_ #12    O2_    1    1    6    0     114.556      6.423      0.031      0.087      0.173
 O2_  C2_ #12    C1_    6    1    1    0     114.556      6.423      0.008      0.055      0.417
 C1_  C2_ #12    C3_    1    1    1    0     101.146     -8.462      0.031     -0.137      0.206
 C3_  C2_ #12    C1_    1    1    1    0     101.146     -8.462      0.009     -0.039      0.206
 C1_  C2_ #12    H2_    1    1    5    0     110.941      0.392      0.031      0.007      0.227
 H2_  C2_ #12    C1_    5    1    1    0     110.941      0.392      0.003      0.000      0.070
 O2_  C2_ #12    C3_    6    1    1    0     111.485      3.353      0.008      0.028      0.417
 C3_  C2_ #12    O2_    1    1    6    0     111.485      3.353      0.009      0.013      0.173
 O2_  C2_ #12    H2_    6    1    5    0     108.181     -0.396      0.008     -0.004      0.436
 H2_  C2_ #12    O2_    5    1    6    0     108.181     -0.396      0.003      0.000      0.013
 C3_  C2_ #12    H2_    1    1    5    0     110.420     -0.129      0.009     -0.001      0.227
 H2_  C2_ #12    C3_    5    1    1    0     110.420     -0.129      0.003      0.000      0.070
 C2_  O2_ #13    H21    1    6   21    0     105.817     -0.686      0.008     -0.004      0.256
 H21  O2_ #13    C2_   21    6    1    0     105.817     -0.686      0.009     -0.002      0.143
 C2_  C3_ #14    O3_    1    1    6    0     107.681     -0.452      0.009     -0.002      0.173
 O3_  C3_ #14    C2_    6    1    1    0     107.681     -0.452      0.020     -0.009      0.417
 C2_  C3_ #14    C4_    1    1    1    0     102.271     -7.337      0.009     -0.034      0.206
 C4_  C3_ #14    C2_    1    1    1    0     102.271     -7.337      0.016     -0.060      0.206
 C2_  C3_ #14    H3_    1    1    5    0     113.448      2.899      0.009      0.015      0.227
 H3_  C3_ #14    C2_    5    1    1    0     113.448      2.899      0.001      0.000      0.070
 O3_  C3_ #14    C4_    6    1    1    0     110.904      2.771      0.020      0.058      0.417
 C4_  C3_ #14    O3_    1    1    6    0     110.904      2.771      0.016      0.019      0.173
 O3_  C3_ #14    H3_    6    1    5    0     107.581     -0.996      0.020     -0.022      0.436
 H3_  C3_ #14    O3_    5    1    6    0     107.581     -0.996      0.001      0.000      0.013
 C4_  C3_ #14    H3_    1    1    5    0     114.754      4.205      0.016      0.038      0.227
 H3_  C3_ #14    C4_    5    1    1    0     114.754      4.205      0.001      0.000      0.070
 C3_  O3_ #15    H31    1    6   21    0     107.880      1.377      0.020      0.018      0.256
 H31  O3_ #15    C3_   21    6    1    0     107.880      1.377      0.003      0.002      0.143
 C3_  C4_ #16    C5_    1    1    1    0     112.955      3.347      0.016      0.027      0.206
 C5_  C4_ #16    C3_    1    1    1    0     112.955      3.347      0.022      0.039      0.206
 C3_  C4_ #16    O1_    1    1    6    0     107.066     -1.067      0.016     -0.007      0.173
 O1_  C4_ #16    C3_    6    1    1    0     107.066     -1.067      0.031     -0.035      0.417
 C3_  C4_ #16    H4_    1    1    5    0     112.250      1.701      0.016      0.015      0.227
 H4_  C4_ #16    C3_    5    1    1    0     112.250      1.701      0.002      0.001      0.070
 C5_  C4_ #16    O1_    1    1    6    0     107.373     -0.760      0.022     -0.007      0.173
 O1_  C4_ #16    C5_    6    1    1    0     107.373     -0.760      0.031     -0.025      0.417
 C5_  C4_ #16    H4_    1    1    5    0     110.123     -0.426      0.022     -0.005      0.227
 H4_  C4_ #16    C5_    5    1    1    0     110.123     -0.426      0.002      0.000      0.070
 O1_  C4_ #16    H4_    6    1    5    0     106.709     -1.868      0.031     -0.064      0.436
 H4_  C4_ #16    O1_    5    1    6    0     106.709     -1.868      0.002      0.000      0.013
 C4_  C5_ #17    O5_    1    1    6    0     109.529      1.396      0.022      0.014      0.173
 O5_  C5_ #17    C4_    6    1    1    0     109.529      1.396      0.008      0.012      0.417
 C4_  C5_ #17    H51_   1    1    5    0     111.879      1.330      0.022      0.017      0.227
 H51_ C5_ #17    C4_    5    1    1    0     111.879      1.330      0.001      0.000      0.070
 C4_  C5_ #17    H52_   1    1    5    0     111.159      0.610      0.022      0.008      0.227
 H52_ C5_ #17    C4_    5    1    1    0     111.159      0.610      0.001      0.000      0.070
 O5_  C5_ #17    H51_   6    1    5    0     107.159     -1.418      0.008     -0.013      0.436
 H51_ C5_ #17    O5_    5    1    6    0     107.159     -1.418      0.001      0.000      0.013
 O5_  C5_ #17    H52_   6    1    5    0     108.124     -0.453      0.008     -0.004      0.436
 H52_ C5_ #17    O5_    5    1    6    0     108.124     -0.453      0.001      0.000      0.013
 H51_ C5_ #17    H52_   5    1    5    0     108.841      0.005      0.001      0.000      0.115
 H52_ C5_ #17    H51_   5    1    5    0     108.841      0.005      0.001      0.000      0.115
 C5_  O5_ #18    H5_    1    6   21    0     106.331     -0.172      0.008     -0.001      0.256
 H5_  O5_ #18    C5_   21    6    1    0     106.331     -0.172      0.006      0.000      0.143
 C1_  O1_ #19    C4_    1    6    1    0     108.179      1.253      0.026      0.025      0.309
 C4_  O1_ #19    C1_    1    6    1    0     108.179      1.253      0.031      0.030      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3454


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C8   C1_ #11        2 40 63  1        -8.862      -0.009     -0.005
 C2   N1   C1_  C8 #8          2 40  1 63        10.817      -0.013     -0.005
 C8   N1   C1_  C2 #2         63 40  1  2       -10.170      -0.011     -0.005
 N1   C2   C3   H2 #20        40  2  2  5        -0.101       0.000      0.012
 N1   C2   H2   C3 #3         40  2  5  2         0.111       0.000      0.012
 C3   C2   H2   N1 #1          2  2  5 40        -0.123       0.000      0.012
 C2   C3   N4   H3 #21         2  2 39  5         0.543       0.000      0.020
 C2   C3   H3   N4 #4          2  2  5 39        -0.690       0.000      0.020
 N4   C3   H3   C2 #2         39  2  5  2         0.614       0.000      0.020
 C3   N4   N5   C8 #8          2 39 65 63        -0.936       0.000      0.020
 C3   N4   C8   N5 #5          2 39 63 65         0.667       0.000      0.020
 N5   N4   C8   C3 #3         65 39 63  2        -0.683       0.000      0.020
 N5   C6   C7   H6 #22        65 64 64  5        -0.141       0.000      0.052
 N5   C6   H6   C7 #7         65 64  5 64         0.147       0.000      0.052
 C7   C6   H6   N5 #5         64 64  5 65        -0.164       0.000      0.052
 C6   C7   C8   C9 #9         64 64 63  4        -0.616       0.000      0.040
 C6   C7   C9   C8 #8         64 64  4 63         0.763       0.001      0.040
 C8   C7   C9   C6 #6         63 64  4 64        -0.764       0.001      0.040
 N1   C8   N4   C7 #7         40 63 39 64        -0.263       0.000      0.050
 N1   C8   C7   N4 #4         40 63 64 39         0.443       0.000      0.050
 N4   C8   C7   N1 #1         39 63 64 40        -0.263       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0297


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      N4       40   2   2  39     0      -0.845     0.003   0.000  12.000   0.000
 N1   C2 #2      C3 #3      H3       40   2   2   5     0     179.876     0.000   0.000  12.000   0.000
 N1   C8 #8      N4 #4      C3       40  63  39   2     0       0.662     0.001   0.000   4.000   0.000
 N1   C8 #8      N4 #4      N5       40  63  39  65     0     179.938     0.000   0.000   4.000   0.000
 N1   C8 #8      C7 #7      C6       40  63  64  64     0    -179.647     0.000   0.000   7.000   0.000
 N1   C8 #8      C7 #7      C9       40  63  64   4     0       1.138     0.003   0.000   7.000   0.000
 N1   C1_ #11    C2_ #12    O2_      40   1   1   6     0     -86.236     0.121   0.000   0.000   0.300
 N1   C1_ #11    C2_ #12    C3_      40   1   1   1     0     153.734     0.121   0.000   0.000   0.300
 N1   C1_ #11    C2_ #12    H2_      40   1   1   5     0      36.595     0.099   0.000   0.000   0.300
 N1   C1_ #11    O1_ #19    C4_      40   1   6   1     0    -136.306     0.166   0.000   0.000   0.200
 C2   N1 #1      C8 #8      N4        2  40  63  39     0      -1.152     0.001   0.000   3.600   0.000
 C2   N1 #1      C8 #8      C7        2  40  63  64     0     178.385     0.003   0.000   3.600   0.000
 C2   N1 #1      C1_ #11    C2_       2  40   1   1     0     -86.905     0.105   0.000   0.000   0.250
 C2   N1 #1      C1_ #11    O1_       2  40   1   6     0      31.704     0.114   0.000   0.000   0.250
 C2   N1 #1      C1_ #11    H1_       2  40   1   5     0     149.466     0.128   0.000   0.000   0.250
 C2   C3 #3      N4 #4      N5        2   2  39  65     1    -178.889     0.002   0.000   6.000   0.000
 C2   C3 #3      N4 #4      C8        2   2  39  63     1       0.119     0.000   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C8        2   2  40  63     0       1.263     0.002   0.000   3.700   0.000
 C3   C2 #2      N1 #1      C1_       2   2  40   1     0     169.937     0.113   0.000   3.700   0.000
 C3   N4 #4      N5 #5      C6        2  39  65  64     0     178.772     0.002   0.000   4.000   0.000
 C3   N4 #4      C8 #8      C7        2  39  63  64     0    -179.063     0.001   0.000   4.000   0.000
 N4   C3 #3      C2 #2      H2       39   2   2   5     0     179.286     0.002   0.000  12.000   0.000
 N4   N5 #5      C6 #6      C7       39  65  64  64     0       0.138     0.000   0.000   7.000   0.000
 N4   N5 #5      C6 #6      H6       39  65  64   5     0     179.978     0.000   0.000   7.000   0.000
 N4   C8 #8      N1 #1      C1_      39  63  40   1     0    -170.503     0.098   0.000   3.600   0.000
 N4   C8 #8      C7 #7      C6       39  63  64  64     0      -0.111     0.000   0.000   7.000   0.000
 N4   C8 #8      C7 #7      C9       39  63  64   4     0    -179.325     0.001   0.000   7.000   0.000
 N5   N4 #4      C3 #3      H3       65  39   2   5     1       0.470     0.000   0.000   6.000   0.000
 N5   N4 #4      C8 #8      C7       65  39  63  64     0       0.213     0.000   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8       65  64  64  63     0      -0.017     0.000   0.000   7.000   0.000
 N5   C6 #6      C7 #7      C9       65  64  64   4     0     179.198     0.001   0.000   7.000   0.000
 C6   N5 #5      N4 #4      C8       64  65  39  63     0      -0.212     0.000   0.000   4.000   0.000
 C7   C8 #8      N1 #1      C1_      64  63  40   1     0       9.033     0.089   0.000   3.600   0.000
 C8   N1 #1      C2 #2      H2       63  40   2   5     0    -178.854     0.001   0.000   3.700   0.000
 C8   N1 #1      C1_ #11    C2_      63  40   1   1     0      80.086     0.063   0.000   0.000   0.250
 C8   N1 #1      C1_ #11    O1_      63  40   1   6     0    -161.305     0.055   0.000   0.000   0.250
 C8   N1 #1      C1_ #11    H1_      63  40   1   5     0     -43.543     0.044   0.000   0.000   0.250
 C8   N4 #4      C3 #3      H3       63  39   2   5     1     179.478     0.000   0.000   6.000   0.000
 C8   C7 #7      C6 #6      H6       63  64  64   5     0    -179.838     0.000   0.000   7.000   0.000
 C9   C7 #7      C6 #6      H6        4  64  64   5     0      -0.623     0.001   0.000   7.000   0.000
 C1_  N1 #1      C2 #2      H2        1  40   2   5     0     -10.181     0.116   0.000   3.700   0.000
 C1_  C2_ #12    O2_ #13    H21       1   1   6  21     0     -75.049     0.287   0.000   0.270   0.237
 C1_  C2_ #12    C3_ #14    O3_       1   1   1   6     0      79.643     1.410  -0.688   1.757   0.477
 C1_  C2_ #12    C3_ #14    C4_       1   1   1   1     5     -37.267     0.283   0.144  -0.547   1.126
 C1_  C2_ #12    C3_ #14    H3_       1   1   1   5     0    -161.422     0.010   0.639  -0.630   0.264
 C1_  O1_ #19    C4_ #16    C3_       1   6   1   1     5      -9.806    -0.551   0.000   0.243  -0.596
 C1_  O1_ #19    C4_ #16    C5_       1   6   1   1     0     111.763     1.157  -0.681   0.755   0.755
 C1_  O1_ #19    C4_ #16    H4_       1   6   1   5     0    -130.184     0.818   0.571   0.319   0.570
 C2_  C1_ #11    O1_ #19    C4_       1   1   6   1     5     -14.623    -0.497   0.000   0.243  -0.596
 C2_  C3_ #14    O3_ #15    H31       1   1   6  21     0    -178.399     0.001   0.000   0.270   0.237
 C2_  C3_ #14    C4_ #16    C5_       1   1   1   1     0     -87.689     0.879   0.103   0.681   0.332
 C2_  C3_ #14    C4_ #16    O1_       1   1   1   6     5      30.296     0.027   0.000   0.000   0.054
 C2_  C3_ #14    C4_ #16    H4_       1   1   1   5     0     147.075     0.017   0.639  -0.630   0.264
 O2_  C2_ #12    C1_ #11    O1_       6   1   1   6     0     152.908     0.720   0.408   1.397   0.961
 O2_  C2_ #12    C1_ #11    H1_       6   1   1   5     0      36.709    -0.115  -0.654   1.072   0.279
 O2_  C2_ #12    C3_ #14    O3_       6   1   1   6     0     -42.550     1.180   0.408   1.397   0.961
 O2_  C2_ #12    C3_ #14    C4_       6   1   1   1     0    -159.460     0.320  -0.688   1.757   0.477
 O2_  C2_ #12    C3_ #14    H3_       6   1   1   5     0      76.386     0.657  -0.654   1.072   0.279
 C3_  C2_ #12    C1_ #11    O1_       1   1   1   6     5      32.878     0.023   0.000   0.000   0.054
 C3_  C2_ #12    C1_ #11    H1_       1   1   1   5     0     -83.321    -0.178   0.639  -0.630   0.264
 C3_  C2_ #12    O2_ #13    H21       1   1   6  21     0      39.046     0.172   0.000   0.270   0.237
 C3_  C4_ #16    C5_ #17    O5_       1   1   1   6     0    -179.896     0.000  -0.688   1.757   0.477
 C3_  C4_ #16    C5_ #17    H51_      1   1   1   5     0      61.434    -0.013   0.639  -0.630   0.264
 C3_  C4_ #16    C5_ #17    H52_      1   1   1   5     0     -60.476     0.000   0.639  -0.630   0.264
 O3_  C3_ #14    C2_ #12    H2_       6   1   1   5     0    -162.838     0.131  -0.654   1.072   0.279
 O3_  C3_ #14    C4_ #16    C5_       6   1   1   1     0     157.742     0.371  -0.688   1.757   0.477
 O3_  C3_ #14    C4_ #16    O1_       6   1   1   6     0     -84.273     1.946   0.408   1.397   0.961
 O3_  C3_ #14    C4_ #16    H4_       6   1   1   5     0      32.506    -0.172  -0.654   1.072   0.279
 C4_  C3_ #14    C2_ #12    H2_       1   1   1   5     0      80.252    -0.171   0.639  -0.630   0.264
 C4_  C3_ #14    O3_ #15    H31       1   1   6  21     0     -67.265     0.238   0.000   0.270   0.237
 C4_  C5_ #17    O5_ #18    H5_       1   1   6  21     0     -44.123     0.170   0.000   0.270   0.237
 C4_  O1_ #19    C1_ #11    H1_       1   6   1   5     0     104.225     0.993   0.571   0.319   0.570
 C5_  C4_ #16    C3_ #14    H3_       1   1   1   5     0      35.590     0.460   0.639  -0.630   0.264
 O5_  C5_ #17    C4_ #16    O1_       6   1   1   6     0      62.299     1.397   0.408   1.397   0.961
 O5_  C5_ #17    C4_ #16    H4_       6   1   1   5     0     -53.516     0.180  -0.654   1.072   0.279
 O1_  C1_ #11    C2_ #12    H2_       6   1   1   5     0     -84.261     0.800  -0.654   1.072   0.279
 O1_  C4_ #16    C3_ #14    H3_       6   1   1   5     0     153.575     0.292  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H51_      6   1   1   5     0     -56.371     0.238  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H52_      6   1   1   5     0    -178.281     0.001  -0.654   1.072   0.279
 H2   C2 #2      C3 #3      H3        5   2   2   5     0       0.006     0.000   0.000  12.000   0.000
 H1_  C1_ #11    C2_ #12    H2_       5   1   1   5     0     159.539    -0.079   0.284  -1.386   0.314
 H2_  C2_ #12    O2_ #13    H21       5   1   6  21     0     160.642     0.068   0.596  -0.276   0.346
 H2_  C2_ #12    C3_ #14    H3_       5   1   1   5     0     -43.902    -0.370   0.284  -1.386   0.314
 H3_  C3_ #14    O3_ #15    H31       5   1   6  21     0      58.978     0.249   0.596  -0.276   0.346
 H3_  C3_ #14    C4_ #16    H4_       5   1   1   5     0     -89.647    -1.089   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H51_      5   1   1   5     0    -172.186    -0.011   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H52_      5   1   1   5     0      65.903    -0.948   0.284  -1.386   0.314
 H51_ C5_ #17    O5_ #18    H5_       5   1   6  21     0      77.433     0.167   0.596  -0.276   0.346
 H52_ C5_ #17    O5_ #18    H5_       5   1   6  21     0    -165.393     0.040   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    12.9642


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    87.458     8.987    38.706   -29.719    75.726     2.744

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.438    0.011    0.334   -0.323   27.913  3.890  0.072 
 N5 #5      C2 #2       3.532    0.040    0.373   -0.333    2.457  4.055  0.068 
 C6 #6      N1 #1       3.549    0.029    0.353   -0.323   -5.312  4.055  0.068 
 C6 #6      C2 #2       4.126   -0.067    0.083   -0.151   -0.552  4.193  0.068 
 C6 #6      C3 #3       3.486    0.189    0.639   -0.450   -1.769  4.193  0.068 
 C7 #7      C2 #2       3.593    0.081    0.452   -0.370   -0.065  4.193  0.068 
 C7 #7      C3 #3       3.442    0.249    0.738   -0.489   -0.245  4.193  0.068 
 C9 #9      N1 #1       3.389    0.146    0.569   -0.423  -21.555  4.032  0.068 
 C9 #9      C2 #2       4.632   -0.051    0.017   -0.068   -1.908  4.174  0.068 
 C9 #9      C3 #3       4.740   -0.046    0.013   -0.059   -6.752  4.174  0.068 
 C9 #9      N4 #4       3.600    0.011    0.320   -0.310   22.053  4.073  0.069 
 C9 #9      N5 #5       3.678   -0.033    0.216   -0.249  -25.407  4.032  0.068 
 N9 #10     N1 #1       4.275   -0.057    0.021   -0.078   23.658  3.890  0.072 
 N9 #10     C6 #6       3.633   -0.011    0.267   -0.278   -5.229  4.055  0.068 
 N9 #10     C8 #8       3.588    0.009    0.310   -0.302    2.578  4.055  0.068 
 C1_ #11    C3 #3       3.655   -0.013    0.258   -0.270   -7.897  4.075  0.067 
 C1_ #11    N4 #4       3.610   -0.033    0.223   -0.256   26.527  3.961  0.070 
 C1_ #11    C6 #6       4.563   -0.048    0.015   -0.063    6.486  4.075  0.067 
 C1_ #11    C7 #7       3.328    0.271    0.767   -0.496    0.909  4.075  0.067 
 C1_ #11    C9 #9       3.538    0.034    0.358   -0.324   32.324  4.053  0.067 
 C1_ #11    N9 #10      4.083   -0.065    0.041   -0.106  -29.056  3.914  0.070 
 C2_ #12    C2 #2       3.386    0.188    0.631   -0.443   -1.015  4.075  0.067 
 C2_ #12    C3 #3       4.369   -0.057    0.027   -0.084   -3.809  4.075  0.067 
 C2_ #12    N4 #4       4.294   -0.058    0.025   -0.082   12.856  3.961  0.070 
 C2_ #12    C7 #7       3.881   -0.060    0.123   -0.183    0.449  4.075  0.067 
 C2_ #12    C8 #8       3.243    0.432    1.018   -0.586   -1.432  4.075  0.067 
 C2_ #12    C9 #9       3.938   -0.065    0.096   -0.161   12.546  4.053  0.067 
 C2_ #12    N9 #10      4.347   -0.052    0.018   -0.070  -11.779  3.914  0.070 
 O2_ #13    N1 #1       3.227    0.067    0.440   -0.373   28.587  3.742  0.071 
 O2_ #13    C2 #2       4.330   -0.049    0.018   -0.067    2.577  3.936  0.063 
 O2_ #13    C7 #7       3.570   -0.025    0.212   -0.237   -1.185  3.936  0.063 
 O2_ #13    C8 #8       3.444    0.028    0.327   -0.299    4.369  3.936  0.063 
 O2_ #13    C9 #9       3.274    0.149    0.552   -0.403  -36.560  3.909  0.064 
 O2_ #13    N9 #10      3.481   -0.051    0.177   -0.228   35.629  3.742  0.071 
 C3_ #14    N1 #1       3.643   -0.051    0.173   -0.223  -10.446  3.914  0.070 
 C3_ #14    C2 #2       4.417   -0.055    0.023   -0.078   -1.041  4.075  0.067 
 C3_ #14    C8 #8       4.609   -0.046    0.013   -0.059   -1.349  4.075  0.067 
 O3_ #15    N1 #1       4.332   -0.044    0.010   -0.054   28.499  3.742  0.071 
 O3_ #15    C1_ #11     2.912    0.704    1.429   -0.725  -37.108  3.771  0.068 
 O3_ #15    O2_ #13     2.663    1.223    2.219   -0.996   42.453  3.558  0.076 
 C4_ #16    N1 #1       3.499   -0.008    0.282   -0.290  -10.867  3.914  0.070 
 C4_ #16    C2 #2       3.968   -0.065    0.093   -0.158   -1.157  4.075  0.067 
 C4_ #16    O2_ #13     3.642   -0.065    0.106   -0.171  -12.844  3.771  0.068 
 C5_ #17    N1 #1       4.056   -0.066    0.044   -0.111  -12.526  3.914  0.070 
 C5_ #17    C2 #2       4.018   -0.066    0.080   -0.146   -1.143  4.075  0.067 
 C5_ #17    C1_ #11     3.325    0.128    0.536   -0.407   13.412  3.938  0.068 
 C5_ #17    C2_ #12     3.160    0.383    0.949   -0.566    6.084  3.938  0.068 
 C5_ #17    O3_ #15     3.772   -0.068    0.068   -0.135  -12.406  3.771  0.068 
 O5_ #18    C2 #2       4.289   -0.051    0.021   -0.071    2.602  3.936  0.063 
 O5_ #18    C1_ #11     4.063   -0.057    0.026   -0.083  -35.634  3.771  0.068 
 O5_ #18    C2_ #12     4.330   -0.044    0.011   -0.055  -14.435  3.771  0.068 
 O5_ #18    C3_ #14     3.784   -0.068    0.065   -0.133  -12.370  3.771  0.068 
 O1_ #19    C2 #2       2.918    1.135    2.005   -0.870    2.350  3.936  0.063 
 O1_ #19    C3 #3       4.222   -0.054    0.025   -0.079    7.879  3.936  0.063 
 O1_ #19    C8 #8       3.665   -0.046    0.154   -0.200    2.538  3.936  0.063 
 O1_ #19    O2_ #13     3.643   -0.074    0.056   -0.131   25.678  3.558  0.076 
 O1_ #19    O3_ #15     3.068    0.072    0.472   -0.400   30.414  3.558  0.076 
 O1_ #19    O5_ #18     2.818    0.536    1.228   -0.692   33.063  3.558  0.076 
 H2 #20     N4 #4       3.254   -0.004    0.112   -0.116    6.790  3.633  0.028 
 H2 #20     C8 #8       3.252    0.029    0.163   -0.134   -0.765  3.793  0.025 
 H2 #20     C1_ #11     2.876    0.170    0.411   -0.241    8.288  3.599  0.028 
 H2 #20     C2_ #12     3.608   -0.028    0.027   -0.055    3.813  3.599  0.028 
 H2 #20     C4_ #16     3.579   -0.028    0.030   -0.058    3.843  3.599  0.028 
 H2 #20     C5_ #17     3.318   -0.018    0.078   -0.095    4.141  3.599  0.028 
 H2 #20     O5_ #18     3.370   -0.035    0.030   -0.065   -9.902  3.325  0.035 
 H2 #20     O1_ #19     2.694    0.166    0.443   -0.277  -10.164  3.325  0.035 
 H3 #21     N1 #1       3.304   -0.020    0.077   -0.097   -6.161  3.563  0.030 
 H3 #21     N5 #5       2.951    0.090    0.292   -0.202   -8.797  3.563  0.030 
 H3 #21     C8 #8       3.275    0.022    0.150   -0.128   -0.759  3.793  0.025 
 H3 #21     H2 #20      2.742   -0.014    0.059   -0.073    2.007  2.970  0.022 
 H6 #22     N4 #4       3.129    0.028    0.178   -0.150    7.059  3.633  0.028 
 H6 #22     C8 #8       3.243    0.032    0.168   -0.136   -0.767  3.793  0.025 
 H6 #22     C9 #9       2.975    0.182    0.412   -0.230    6.645  3.763  0.025 
 H6 #22     N9 #10      3.867   -0.024    0.010   -0.035   -7.084  3.563  0.030 
 H1_ #23    C2 #2       3.391   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H1_ #23    C7 #7       3.161    0.065    0.225   -0.161    0.000  3.793  0.025 
 H1_ #23    C8 #8       2.706    0.704    1.140   -0.436    0.000  3.793  0.025 
 H1_ #23    C9 #9       2.999    0.159    0.377   -0.219    0.000  3.763  0.025 
 H1_ #23    N9 #10      3.336   -0.023    0.068   -0.091    0.000  3.563  0.030 
 H1_ #23    O2_ #13     2.641    0.236    0.550   -0.314    0.000  3.325  0.035 
 H1_ #23    C3_ #14     2.804    0.256    0.539   -0.283    0.000  3.599  0.028 
 H1_ #23    O3_ #15     2.791    0.077    0.298   -0.220    0.000  3.325  0.035 
 H1_ #23    C4_ #16     2.936    0.117    0.327   -0.211    0.000  3.599  0.028 
 H2_ #24    N1 #1       2.599    0.657    1.114   -0.457    0.000  3.563  0.030 
 H2_ #24    C2 #2       3.095    0.101    0.286   -0.184    0.000  3.793  0.025 
 H2_ #24    C3 #3       3.988   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H2_ #24    C8 #8       3.362    0.002    0.110   -0.108    0.000  3.793  0.025 
 H2_ #24    O3_ #15     3.329   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H2_ #24    C4_ #16     2.774    0.299    0.603   -0.303    0.000  3.599  0.028 
 H2_ #24    C5_ #17     3.012    0.067    0.246   -0.179    0.000  3.599  0.028 
 H2_ #24    O1_ #19     2.860    0.037    0.225   -0.188    0.000  3.325  0.035 
 H2_ #24    H1_ #23     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H21 #25    C9 #9       3.357   -0.032    0.035   -0.066   20.977  3.384  0.032 
 H21 #25    C1_ #11     2.759    0.067    0.269   -0.202   23.019  3.276  0.033 
 H21 #25    C3_ #14     2.423    0.615    1.080   -0.465   11.278  3.276  0.033 
 H21 #25    O3_ #15     2.094    0.031    0.141   -0.110  -42.122  2.469  0.019 
 H21 #25    H1_ #23     2.568   -0.013    0.060   -0.073    0.000  2.792  0.021 
 H21 #25    H2_ #24     2.824   -0.021    0.018   -0.039    0.000  2.792  0.021 
 H3_ #26    C1_ #11     3.350   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H3_ #26    O2_ #13     2.875    0.030    0.212   -0.182    0.000  3.325  0.035 
 H3_ #26    C5_ #17     2.710    0.414    0.767   -0.352    0.000  3.599  0.028 
 H3_ #26    O1_ #19     3.341   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H3_ #26    H2_ #24     2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H3_ #26    H21 #25     2.937   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H31 #27    C2_ #12     3.235   -0.033    0.039   -0.072    8.492  3.276  0.033 
 H31 #27    C4_ #16     2.659    0.151    0.408   -0.256   10.297  3.276  0.033 
 H31 #27    H3_ #26     2.286    0.081    0.236   -0.155    0.000  2.792  0.021 
 H4_ #28    C1_ #11     3.122    0.020    0.162   -0.142    0.000  3.599  0.028 
 H4_ #28    C2_ #12     3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H4_ #28    O3_ #15     2.559    0.386    0.772   -0.386    0.000  3.325  0.035 
 H4_ #28    O5_ #18     2.627    0.257    0.583   -0.325    0.000  3.325  0.035 
 H4_ #28    H3_ #26     2.783   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H4_ #28    H31 #27     2.417    0.017    0.125   -0.108    0.000  2.792  0.021 
 H51_ #29   N1 #1       3.613   -0.029    0.025   -0.054    0.000  3.563  0.030 
 H51_ #29   C2 #2       3.368    0.001    0.108   -0.107    0.000  3.793  0.025 
 H51_ #29   C1_ #11     3.215   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H51_ #29   C2_ #12     2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H51_ #29   C3_ #14     2.837    0.213    0.475   -0.263    0.000  3.599  0.028 
 H51_ #29   O1_ #19     2.647    0.227    0.537   -0.310    0.000  3.325  0.035 
 H51_ #29   H2 #20      2.692   -0.008    0.074   -0.082    0.000  2.970  0.022 
 H51_ #29   H2_ #24     2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H51_ #29   H3_ #26     2.961   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H51_ #29   H4_ #28     3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H52_ #30   C2_ #12     3.716   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H52_ #30   C3_ #14     2.819    0.236    0.509   -0.274    0.000  3.599  0.028 
 H52_ #30   O1_ #19     3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H52_ #30   H3_ #26     2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 H52_ #30   H4_ #28     2.558    0.022    0.136   -0.114    0.000  2.970  0.022 
 H5_ #31    C4_ #16     2.432    0.588    1.043   -0.455   11.239  3.276  0.033 
 H5_ #31    O1_ #19     2.309   -0.015    0.044   -0.058  -31.536  2.469  0.019 
 H5_ #31    H2 #20      2.830   -0.021    0.018   -0.039    6.919  2.792  0.021 
 H5_ #31    H4_ #28     2.657   -0.019    0.039   -0.058    0.000  2.792  0.021 
 H5_ #31    H51_ #29    2.375    0.032    0.153   -0.121    0.000  2.792  0.021 
 H5_ #31    H52_ #30    2.831   -0.021    0.018   -0.039    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BUYXEY10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C1 #2         3    N1 #3        10    C2 #4         1
 C3 #5         3    O2 #6         7    C4 #7         1    C5 #8         1
 S1 #9        15    C6 #10        1    N2 #11       10    C7 #12        1
 C8 #13        1    C9 #14        1    C10 #15       1    C11 #16       3
 O3 #17        6    O4 #18        7    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22       24    H5 #23        5    H6 #24        5
 H7 #25       28    H8 #26        5    H9 #27        5    H10 #28      28
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 H15 #33       5    H16 #34       5    H17 #35       5    H18 #36       5
 H19 #37       5    H20 #38       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   C1 #2       C=ON   N1 #3       NC=O   C2 #4       CR  
 C3 #5       C=ON   O2 #6       O=CN   C4 #7       CR     C5 #8       CR  
 S1 #9       S      C6 #10      CR     N2 #11      NC=O   C7 #12      CR  
 C8 #13      CR     C9 #14      CR     C10 #15     CR     C11 #16     COO 
 O3 #17      OC=O   O4 #18      O=CO   H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HOCO   H5 #23      HC     H6 #24      HC  
 H7 #25      HNCO   H8 #26      HC     H9 #27      HC     H10 #28     HNCO
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 H15 #33     HC     H16 #34     HC     H17 #35     HC     H18 #36     HC  
 H19 #37     HC     H20 #38     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C1 #2      0.570    N1 #3     -0.730    C2 #4      0.361
 C3 #5      0.569    O2 #6     -0.570    C4 #7      0.000    C5 #8      0.230
 S1 #9     -0.460    C6 #10     0.230    N2 #11    -0.730    C7 #12     0.361
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.659
 O3 #17    -0.650    O4 #18    -0.570    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.060    H4 #22     0.500    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.370    H8 #26     0.000    H9 #27     0.000    H10 #28    0.370
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    O2 #6      0.000    C4 #7      0.000    C5 #8      0.000
 S1 #9      0.000    C6 #10     0.000    N2 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 O3 #17     0.000    O4 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.24767
 
 Bond Stretching          2.93010
 Angle Bending            5.12145
 Out-of-Plane Bending    -0.95498
 Stretch-Bend             0.51968
 Bond Torsion
     Rotatable Bonds      5.56805
     Ring Bonds           0.00000
     Total Torsion        5.56805
 Nonbonded
     vdW Repulsion       53.02043
     vdW Attraction     -34.68463
     Net vdW             18.33580
 Electrostatic          -33.76777
 
     RMS gradient =  1.35E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          7    3     0      1.222    1.222    0.000     0.000    12.950
 C1 #2      N1 #3          3   10     0      1.366    1.369   -0.003     0.004     5.829
 C1 #2      H3 #21         3    5     0      1.103    1.101    0.002     0.001     4.650
 N1 #3      C2 #4         10    1     0      1.457    1.436    0.021     0.144     4.664
 N1 #3      H7 #25        10   28     0      1.017    1.015    0.002     0.002     6.663
 C2 #4      C3 #5          1    3     0      1.542    1.492    0.050     0.680     4.190
 C2 #4      C4 #7          1    1     0      1.535    1.508    0.027     0.212     4.258
 C2 #4      H8 #26         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #5      O2 #6          3    7     0      1.230    1.222    0.008     0.063    12.950
 C3 #5      N2 #11         3   10     0      1.379    1.369    0.010     0.043     5.829
 C4 #7      C5 #8          1    1     0      1.527    1.508    0.019     0.110     4.258
 C4 #7      H1 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #7      H11 #29        1    5     0      1.098    1.093    0.005     0.010     4.766
 C5 #8      S1 #9          1   15     0      1.827    1.805    0.022     0.093     2.893
 C5 #8      H12 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #8      H15 #33        1    5     0      1.095    1.093    0.002     0.001     4.766
 S1 #9      C6 #10        15    1     0      1.810    1.805    0.005     0.005     2.893
 C6 #10     H13 #31        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #10     H17 #35        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     H18 #36        1    5     0      1.093    1.093    0.000     0.000     4.766
 N2 #11     C7 #12        10    1     0      1.469    1.436    0.033     0.341     4.664
 N2 #11     H10 #28       10   28     0      1.014    1.015   -0.001     0.001     6.663
 C7 #12     C8 #13         1    1     0      1.543    1.508    0.035     0.353     4.258
 C7 #12     C11 #16        1    3     0      1.531    1.492    0.039     0.432     4.190
 C7 #12     H9 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #13     C9 #14         1    1     0      1.534    1.508    0.026     0.197     4.258
 C8 #13     C10 #15        1    1     0      1.532    1.508    0.024     0.175     4.258
 C8 #13     H2 #20         1    5     0      1.098    1.093    0.005     0.009     4.766
 C9 #14     H5 #23         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #14     H6 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #14     H16 #34        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #15    H14 #32        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #15    H19 #37        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #15    H20 #38        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #16    O3 #17         3    6     0      1.347    1.355   -0.008     0.031     5.801
 C11 #16    O4 #18         3    7     0      1.224    1.222    0.002     0.003    12.950
 O3 #17     H4 #22         6   24     0      0.980    0.981   -0.001     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     2.9301


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     125.038    127.152     -2.114      0.090      0.907
 O1   C1 #2      H3     7    3    5    0     122.789    123.439     -0.650      0.006      0.670
 N1   C1 #2      H3    10    3    5    0     112.171    111.761      0.410      0.003      0.874
 C1   N1 #3      C2     3   10    1    0     122.459    119.600      2.859      0.144      0.821
 C1   N1 #3      H7     3   10   28    0     119.346    120.277     -0.931      0.011      0.575
 C2   N1 #3      H7     1   10   28    0     116.934    120.066     -3.132      0.121      0.552
 N1   C2 #4      C3    10    1    3    0     107.166    102.655      4.511      0.274      0.634
 N1   C2 #4      C4    10    1    1    0     112.166    109.960      2.206      0.110      1.050
 N1   C2 #4      H8    10    1    5    0     109.179    107.646      1.533      0.038      0.740
 C3   C2 #4      C4     3    1    1    0     109.615    107.517      2.098      0.074      0.777
 C3   C2 #4      H8     3    1    5    0     108.098    108.385     -0.287      0.001      0.650
 C4   C2 #4      H8     1    1    5    0     110.482    110.549     -0.067      0.000      0.636
 C2   C3 #5      O2     1    3    7    0     122.204    124.410     -2.206      0.102      0.938
 C2   C3 #5      N2     1    3   10    0     114.725    112.735      1.990      0.084      0.984
 O2   C3 #5      N2     7    3   10    0     123.055    127.152     -4.097      0.343      0.907
 C2   C4 #7      C5     1    1    1    0     112.402    109.608      2.794      0.143      0.851
 C2   C4 #7      H1     1    1    5    0     108.911    110.549     -1.638      0.038      0.636
 C2   C4 #7      H11    1    1    5    0     109.382    110.549     -1.167      0.019      0.636
 C5   C4 #7      H1     1    1    5    0     109.725    110.549     -0.824      0.010      0.636
 C5   C4 #7      H11    1    1    5    0     109.799    110.549     -0.750      0.008      0.636
 H1   C4 #7      H11    5    1    5    0     106.441    108.836     -2.395      0.066      0.516
 C4   C5 #8      S1     1    1   15    0     111.591    107.397      4.194      0.278      0.743
 C4   C5 #8      H12    1    1    5    0     110.223    110.549     -0.326      0.001      0.636
 C4   C5 #8      H15    1    1    5    0     111.450    110.549      0.901      0.011      0.636
 S1   C5 #8      H12   15    1    5    0     106.506    109.609     -3.103      0.124      0.576
 S1   C5 #8      H15   15    1    5    0     109.286    109.609     -0.323      0.001      0.576
 H12  C5 #8      H15    5    1    5    0     107.586    108.836     -1.250      0.018      0.516
 C5   S1 #9      C6     1   15    1    0      99.719     97.335      2.384      0.203      1.654
 S1   C6 #10     H13   15    1    5    0     110.894    109.609      1.285      0.021      0.576
 S1   C6 #10     H17   15    1    5    0     108.968    109.609     -0.641      0.005      0.576
 S1   C6 #10     H18   15    1    5    0     110.522    109.609      0.913      0.010      0.576
 H13  C6 #10     H17    5    1    5    0     108.184    108.836     -0.652      0.005      0.516
 H13  C6 #10     H18    5    1    5    0     109.822    108.836      0.986      0.011      0.516
 H17  C6 #10     H18    5    1    5    0     108.378    108.836     -0.458      0.002      0.516
 C3   N2 #11     C7     3   10    1    0     120.816    119.600      1.216      0.026      0.821
 C3   N2 #11     H10    3   10   28    0     117.282    120.277     -2.995      0.115      0.575
 C7   N2 #11     H10    1   10   28    0     115.621    120.066     -4.445      0.246      0.552
 N2   C7 #12     C8    10    1    1    0     110.895    109.960      0.935      0.020      1.050
 N2   C7 #12     C11   10    1    3    0     105.394    102.655      2.739      0.102      0.634
 N2   C7 #12     H9    10    1    5    0     109.034    107.646      1.388      0.031      0.740
 C8   C7 #12     C11    1    1    3    0     111.263    107.517      3.746      0.233      0.777
 C8   C7 #12     H9     1    1    5    0     111.150    110.549      0.601      0.005      0.636
 C11  C7 #12     H9     3    1    5    0     108.915    108.385      0.530      0.004      0.650
 C7   C8 #13     C9     1    1    1    0     111.086    109.608      1.478      0.040      0.851
 C7   C8 #13     C10    1    1    1    0     111.926    109.608      2.318      0.099      0.851
 C7   C8 #13     H2     1    1    5    0     109.239    110.549     -1.310      0.024      0.636
 C9   C8 #13     C10    1    1    1    0     108.876    109.608     -0.732      0.010      0.851
 C9   C8 #13     H2     1    1    5    0     107.805    110.549     -2.744      0.107      0.636
 C10  C8 #13     H2     1    1    5    0     107.768    110.549     -2.781      0.110      0.636
 C8   C9 #14     H5     1    1    5    0     110.794    110.549      0.245      0.001      0.636
 C8   C9 #14     H6     1    1    5    0     111.418    110.549      0.869      0.010      0.636
 C8   C9 #14     H16    1    1    5    0     111.162    110.549      0.613      0.005      0.636
 H5   C9 #14     H6     5    1    5    0     107.207    108.836     -1.629      0.030      0.516
 H5   C9 #14     H16    5    1    5    0     107.975    108.836     -0.861      0.008      0.516
 H6   C9 #14     H16    5    1    5    0     108.120    108.836     -0.716      0.006      0.516
 C8   C10 #15    H14    1    1    5    0     111.379    110.549      0.830      0.010      0.636
 C8   C10 #15    H19    1    1    5    0     110.807    110.549      0.258      0.001      0.636
 C8   C10 #15    H20    1    1    5    0     111.241    110.549      0.692      0.007      0.636
 H14  C10 #15    H19    5    1    5    0     107.017    108.836     -1.819      0.038      0.516
 H14  C10 #15    H20    5    1    5    0     108.276    108.836     -0.560      0.004      0.516
 H19  C10 #15    H20    5    1    5    0     107.951    108.836     -0.885      0.009      0.516
 C7   C11 #16    O3     1    3    6    0     113.598    109.716      3.882      0.335      1.043
 C7   C11 #16    O4     1    3    7    0     125.718    124.410      1.308      0.035      0.938
 O3   C11 #16    O4     6    3    7    0     120.677    124.425     -3.748      0.365      1.155
 C11  O3 #17     H4     3    6   24    0     104.688    111.948     -7.260      0.708      0.583

     TOTAL ANGLE STRAIN ENERGY =     5.1215


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     125.038     -2.114      0.000     -0.002      0.771
 N1   C1 #2      O1    10    3    7    0     125.038     -2.114     -0.003      0.005      0.353
 O1   C1 #2      H3     7    3    5    0     122.789     -0.650      0.000     -0.001      0.805
 H3   C1 #2      O1     5    3    7    0     122.789     -0.650      0.002      0.000      0.032
 N1   C1 #2      H3    10    3    5    0     112.171      0.410     -0.003     -0.002      0.619
 H3   C1 #2      N1     5    3   10    0     112.171      0.410      0.002      0.000      0.169
 C1   N1 #3      C2     3   10    1    0     122.459      2.859     -0.003     -0.007      0.340
 C2   N1 #3      C1     1   10    3    0     122.459      2.859      0.021     -0.003     -0.021
 C1   N1 #3      H7     3   10   28    0     119.346     -0.931     -0.003      0.001      0.137
 H7   N1 #3      C1    28   10    3    0     119.346     -0.931      0.002      0.000      0.066
 C2   N1 #3      H7     1   10   28    0     116.934     -3.132      0.021     -0.026      0.155
 H7   N1 #3      C2    28   10    1    0     116.934     -3.132      0.002      0.001     -0.051
 N1   C2 #4      C3    10    1    3    0     107.166      4.511      0.021      0.047      0.195
 C3   C2 #4      N1     3    1   10    0     107.166      4.511      0.050      0.021      0.038
 N1   C2 #4      C4    10    1    1    0     112.166      2.206      0.021      0.040      0.338
 C4   C2 #4      N1     1    1   10    0     112.166      2.206      0.027      0.028      0.187
 N1   C2 #4      H8    10    1    5    0     109.179      1.533      0.021      0.021      0.261
 H8   C2 #4      N1     5    1   10    0     109.179      1.533      0.004      0.001      0.043
 C3   C2 #4      C4     3    1    1    0     109.615      2.098      0.050      0.024      0.092
 C4   C2 #4      C3     1    1    3    0     109.615      2.098      0.027      0.030      0.211
 C3   C2 #4      H8     3    1    5    0     108.098     -0.287      0.050     -0.006      0.157
 H8   C2 #4      C3     5    1    3    0     108.098     -0.287      0.004      0.000      0.115
 C4   C2 #4      H8     1    1    5    0     110.482     -0.067      0.027     -0.001      0.227
 H8   C2 #4      C4     5    1    1    0     110.482     -0.067      0.004      0.000      0.070
 C2   C3 #5      O2     1    3    7    0     122.204     -2.206      0.050     -0.043      0.154
 O2   C3 #5      C2     7    3    1    0     122.204     -2.206      0.008     -0.039      0.856
 C2   C3 #5      N2     1    3   10    0     114.725      1.990      0.050      0.056      0.223
 N2   C3 #5      C2    10    3    1    0     114.725      1.990      0.010      0.037      0.732
 O2   C3 #5      N2     7    3   10    0     123.055     -4.097      0.008     -0.066      0.771
 N2   C3 #5      O2    10    3    7    0     123.055     -4.097      0.010     -0.037      0.353
 C2   C4 #7      C5     1    1    1    0     112.402      2.794      0.027      0.039      0.206
 C5   C4 #7      C2     1    1    1    0     112.402      2.794      0.019      0.028      0.206
 C2   C4 #7      H1     1    1    5    0     108.911     -1.638      0.027     -0.025      0.227
 H1   C4 #7      C2     5    1    1    0     108.911     -1.638      0.003     -0.001      0.070
 C2   C4 #7      H11    1    1    5    0     109.382     -1.167      0.027     -0.018      0.227
 H11  C4 #7      C2     5    1    1    0     109.382     -1.167      0.005     -0.001      0.070
 C5   C4 #7      H1     1    1    5    0     109.725     -0.824      0.019     -0.009      0.227
 H1   C4 #7      C5     5    1    1    0     109.725     -0.824      0.003      0.000      0.070
 C5   C4 #7      H11    1    1    5    0     109.799     -0.750      0.019     -0.008      0.227
 H11  C4 #7      C5     5    1    1    0     109.799     -0.750      0.005     -0.001      0.070
 H1   C4 #7      H11    5    1    5    0     106.441     -2.395      0.003     -0.002      0.115
 H11  C4 #7      H1     5    1    5    0     106.441     -2.395      0.005     -0.004      0.115
 C4   C5 #8      S1     1    1   15    0     111.591      4.194      0.019      0.028      0.139
 S1   C5 #8      C4    15    1    1    0     111.591      4.194      0.022      0.049      0.217
 C4   C5 #8      H12    1    1    5    0     110.223     -0.326      0.019     -0.004      0.227
 H12  C5 #8      C4     5    1    1    0     110.223     -0.326      0.001      0.000      0.070
 C4   C5 #8      H15    1    1    5    0     111.450      0.901      0.019      0.010      0.227
 H15  C5 #8      C4     5    1    1    0     111.450      0.901      0.002      0.000      0.070
 S1   C5 #8      H12   15    1    5    0     106.506     -3.103      0.022     -0.043      0.255
 H12  C5 #8      S1     5    1   15    0     106.506     -3.103      0.001      0.000      0.018
 S1   C5 #8      H15   15    1    5    0     109.286     -0.323      0.022     -0.004      0.255
 H15  C5 #8      S1     5    1   15    0     109.286     -0.323      0.002      0.000      0.018
 H12  C5 #8      H15    5    1    5    0     107.586     -1.250      0.001      0.000      0.115
 H15  C5 #8      H12    5    1    5    0     107.586     -1.250      0.002     -0.001      0.115
 C5   S1 #9      C6     1   15    1    0      99.719      2.384      0.022      0.016      0.125
 C6   S1 #9      C5     1   15    1    0      99.719      2.384      0.005      0.004      0.125
 S1   C6 #10     H13   15    1    5    0     110.894      1.285      0.005      0.004      0.255
 H13  C6 #10     S1     5    1   15    0     110.894      1.285     -0.001      0.000      0.018
 S1   C6 #10     H17   15    1    5    0     108.968     -0.641      0.005     -0.002      0.255
 H17  C6 #10     S1     5    1   15    0     108.968     -0.641      0.000      0.000      0.018
 S1   C6 #10     H18   15    1    5    0     110.522      0.913      0.005      0.003      0.255
 H18  C6 #10     S1     5    1   15    0     110.522      0.913      0.000      0.000      0.018
 H13  C6 #10     H17    5    1    5    0     108.184     -0.652     -0.001      0.000      0.115
 H17  C6 #10     H13    5    1    5    0     108.184     -0.652      0.000      0.000      0.115
 H13  C6 #10     H18    5    1    5    0     109.822      0.986     -0.001      0.000      0.115
 H18  C6 #10     H13    5    1    5    0     109.822      0.986      0.000      0.000      0.115
 H17  C6 #10     H18    5    1    5    0     108.378     -0.458      0.000      0.000      0.115
 H18  C6 #10     H17    5    1    5    0     108.378     -0.458      0.000      0.000      0.115
 C3   N2 #11     C7     3   10    1    0     120.816      1.216      0.010      0.011      0.340
 C7   N2 #11     C3     1   10    3    0     120.816      1.216      0.033     -0.002     -0.021
 C3   N2 #11     H10    3   10   28    0     117.282     -2.995      0.010     -0.011      0.137
 H10  N2 #11     C3    28   10    3    0     117.282     -2.995     -0.001      0.001      0.066
 C7   N2 #11     H10    1   10   28    0     115.621     -4.445      0.033     -0.057      0.155
 H10  N2 #11     C7    28   10    1    0     115.621     -4.445     -0.001     -0.001     -0.051
 N2   C7 #12     C8    10    1    1    0     110.895      0.935      0.033      0.026      0.338
 C8   C7 #12     N2     1    1   10    0     110.895      0.935      0.035      0.015      0.187
 N2   C7 #12     C11   10    1    3    0     105.394      2.739      0.033      0.044      0.195
 C11  C7 #12     N2     3    1   10    0     105.394      2.739      0.039      0.010      0.038
 N2   C7 #12     H9    10    1    5    0     109.034      1.388      0.033      0.030      0.261
 H9   C7 #12     N2     5    1   10    0     109.034      1.388      0.003      0.000      0.043
 C8   C7 #12     C11    1    1    3    0     111.263      3.746      0.035      0.070      0.211
 C11  C7 #12     C8     3    1    1    0     111.263      3.746      0.039      0.034      0.092
 C8   C7 #12     H9     1    1    5    0     111.150      0.601      0.035      0.012      0.227
 H9   C7 #12     C8     5    1    1    0     111.150      0.601      0.003      0.000      0.070
 C11  C7 #12     H9     3    1    5    0     108.915      0.530      0.039      0.008      0.157
 H9   C7 #12     C11    5    1    3    0     108.915      0.530      0.003      0.000      0.115
 C7   C8 #13     C9     1    1    1    0     111.086      1.478      0.035      0.027      0.206
 C9   C8 #13     C7     1    1    1    0     111.086      1.478      0.026      0.020      0.206
 C7   C8 #13     C10    1    1    1    0     111.926      2.318      0.035      0.042      0.206
 C10  C8 #13     C7     1    1    1    0     111.926      2.318      0.024      0.029      0.206
 C7   C8 #13     H2     1    1    5    0     109.239     -1.310      0.035     -0.026      0.227
 H2   C8 #13     C7     5    1    1    0     109.239     -1.310      0.005     -0.001      0.070
 C9   C8 #13     C10    1    1    1    0     108.876     -0.732      0.026     -0.010      0.206
 C10  C8 #13     C9     1    1    1    0     108.876     -0.732      0.024     -0.009      0.206
 C9   C8 #13     H2     1    1    5    0     107.805     -2.744      0.026     -0.041      0.227
 H2   C8 #13     C9     5    1    1    0     107.805     -2.744      0.005     -0.003      0.070
 C10  C8 #13     H2     1    1    5    0     107.768     -2.781      0.024     -0.039      0.227
 H2   C8 #13     C10    5    1    1    0     107.768     -2.781      0.005     -0.003      0.070
 C8   C9 #14     H5     1    1    5    0     110.794      0.245      0.026      0.004      0.227
 H5   C9 #14     C8     5    1    1    0     110.794      0.245      0.002      0.000      0.070
 C8   C9 #14     H6     1    1    5    0     111.418      0.869      0.026      0.013      0.227
 H6   C9 #14     C8     5    1    1    0     111.418      0.869      0.002      0.000      0.070
 C8   C9 #14     H16    1    1    5    0     111.162      0.613      0.026      0.009      0.227
 H16  C9 #14     C8     5    1    1    0     111.162      0.613      0.002      0.000      0.070
 H5   C9 #14     H6     5    1    5    0     107.207     -1.629      0.002     -0.001      0.115
 H6   C9 #14     H5     5    1    5    0     107.207     -1.629      0.002     -0.001      0.115
 H5   C9 #14     H16    5    1    5    0     107.975     -0.861      0.002     -0.001      0.115
 H16  C9 #14     H5     5    1    5    0     107.975     -0.861      0.002     -0.001      0.115
 H6   C9 #14     H16    5    1    5    0     108.120     -0.716      0.002      0.000      0.115
 H16  C9 #14     H6     5    1    5    0     108.120     -0.716      0.002     -0.001      0.115
 C8   C10 #15    H14    1    1    5    0     111.379      0.830      0.024      0.012      0.227
 H14  C10 #15    C8     5    1    1    0     111.379      0.830      0.001      0.000      0.070
 C8   C10 #15    H19    1    1    5    0     110.807      0.258      0.024      0.004      0.227
 H19  C10 #15    C8     5    1    1    0     110.807      0.258      0.003      0.000      0.070
 C8   C10 #15    H20    1    1    5    0     111.241      0.692      0.024      0.010      0.227
 H20  C10 #15    C8     5    1    1    0     111.241      0.692      0.002      0.000      0.070
 H14  C10 #15    H19    5    1    5    0     107.017     -1.819      0.001     -0.001      0.115
 H19  C10 #15    H14    5    1    5    0     107.017     -1.819      0.003     -0.001      0.115
 H14  C10 #15    H20    5    1    5    0     108.276     -0.560      0.001      0.000      0.115
 H20  C10 #15    H14    5    1    5    0     108.276     -0.560      0.002      0.000      0.115
 H19  C10 #15    H20    5    1    5    0     107.951     -0.885      0.003     -0.001      0.115
 H20  C10 #15    H19    5    1    5    0     107.951     -0.885      0.002     -0.001      0.115
 C7   C11 #16    O3     1    3    6    0     113.598      3.882      0.039      0.130      0.338
 O3   C11 #16    C7     6    3    1    0     113.598      3.882     -0.008     -0.061      0.732
 C7   C11 #16    O4     1    3    7    0     125.718      1.308      0.039      0.020      0.154
 O4   C11 #16    C7     7    3    1    0     125.718      1.308      0.002      0.005      0.856
 O3   C11 #16    O4     6    3    7    0     120.677     -3.748     -0.008      0.039      0.494
 O4   C11 #16    O3     7    3    6    0     120.677     -3.748      0.002     -0.009      0.578
 C11  O3 #17     H4     3    6   24    0     104.688     -7.260     -0.008      0.033      0.215
 H4   O3 #17     C11   24    6    3    0     104.688     -7.260     -0.001      0.001      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5197


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   H3 #21         7  3 10  5        -0.485       0.001      0.102
 O1   C1   H3   N1 #3          7  3  5 10         0.472       0.000      0.102
 N1   C1   H3   O1 #1         10  3  5  7        -0.429       0.000      0.102
 C1   N1   C2   H7 #25         3 10  1 28        11.508      -0.058     -0.020
 C1   N1   H7   C2 #4          3 10 28  1       -11.135      -0.054     -0.020
 C2   N1   H7   C1 #2          1 10 28  3        10.884      -0.052     -0.020
 C2   C3   O2   N2 #11         1  3  7 10         1.261       0.004      0.129
 C2   C3   N2   O2 #6          1  3 10  7        -1.175       0.004      0.129
 O2   C3   N2   C2 #4          7  3 10  1         1.273       0.005      0.129
 C3   N2   C7   H10 #28        3 10  1 28        25.569      -0.287     -0.020
 C3   N2   H10  C7 #12         3 10 28  1       -24.649      -0.266     -0.020
 C7   N2   H10  C3 #5          1 10 28  3        24.273      -0.258     -0.020
 C7   C11  O3   O4 #18         1  3  6  7        -0.775       0.002      0.141
 C7   C11  O4   O3 #17         1  3  7  6         0.875       0.002      0.141
 O3   C11  O4   C7 #12         6  3  7  1        -0.826       0.002      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9550


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      N1 #3      C2        7   3  10   1     0      -5.343    -0.408  -0.319   6.294  -0.147
 O1   C1 #2      N1 #3      H7        7   3  10  28     0    -172.113     0.081   1.435   4.975  -0.454
 C1   N1 #3      C2 #4      C3        3  10   1   3     0    -139.741     0.440   3.100  -2.529   1.494
 C1   N1 #3      C2 #4      C4        3  10   1   1     0      99.913     0.957  -1.027   0.694   0.948
 C1   N1 #3      C2 #4      H8        3  10   1   5     0     -22.890    -1.796  -2.099   1.363   0.021
 N1   C2 #4      C3 #5      O2       10   1   3   7     0     -20.905     2.244   0.338   2.772   2.145
 N1   C2 #4      C3 #5      N2       10   1   3  10     0     160.483     0.445   0.548   0.000   1.795
 N1   C2 #4      C4 #7      C5       10   1   1   1     0     -68.167     0.014   0.000   0.000   0.300
 N1   C2 #4      C4 #7      H1       10   1   1   5     0     170.024     0.028   0.000   0.000   0.427
 N1   C2 #4      C4 #7      H11      10   1   1   5     0      54.069     0.010   0.000   0.000   0.427
 C2   N1 #3      C1 #2      H3        1  10   3   5     0     175.180     0.072  -0.183   6.314   1.753
 C2   C3 #5      N2 #11     C7        1   3  10   1     0     168.769     0.282   0.647   6.159   0.507
 C2   C3 #5      N2 #11     H10       1   3  10  28     0      17.822     1.327  -0.294   5.805   1.342
 C2   C4 #7      C5 #8      S1        1   1   1  15     0    -178.188     0.001  -0.714   0.698   0.000
 C2   C4 #7      C5 #8      H12       1   1   1   5     0      63.685    -0.043   0.639  -0.630   0.264
 C2   C4 #7      C5 #8      H15       1   1   1   5     0     -55.701     0.073   0.639  -0.630   0.264
 C3   C2 #4      N1 #3      H7        3   1  10  28     0      27.328     0.363   0.079   0.280   0.402
 C3   C2 #4      C4 #7      C5        3   1   1   1     0     172.918     0.003   0.066  -0.156   0.143
 C3   C2 #4      C4 #7      H1        3   1   1   5     0      51.109    -0.173  -0.256   0.058   0.000
 C3   C2 #4      C4 #7      H11       3   1   1   5     0     -64.846    -0.135  -0.256   0.058   0.000
 C3   N2 #11     C7 #12     C8        3  10   1   1     0     149.610     0.591  -1.027   0.694   0.948
 C3   N2 #11     C7 #12     C11       3  10   1   3     0     -89.877    -0.233   3.100  -2.529   1.494
 C3   N2 #11     C7 #12     H9        3  10   1   5     0      26.909    -1.694  -2.099   1.363   0.021
 O2   C3 #5      C2 #4      C4        7   3   1   1     0     101.053     0.719   0.825   0.139   0.325
 O2   C3 #5      C2 #4      H8        7   3   1   5     0    -138.465    -0.294   0.659  -1.407   0.308
 O2   C3 #5      N2 #11     C7        7   3  10   1     0      -9.830    -0.271  -0.319   6.294  -0.147
 O2   C3 #5      N2 #11     H10       7   3  10  28     0    -160.777     0.474   1.435   4.975  -0.454
 C4   C2 #4      N1 #3      H7        1   1  10  28     0     -93.018     0.071   0.552  -0.380   0.326
 C4   C2 #4      C3 #5      N2        1   1   3  10     0     -77.559     0.770  -0.927   1.112   1.388
 C4   C5 #8      S1 #9      C6        1   1  15   1     0      76.210    -0.420  -1.047   0.170   0.398
 C5   C4 #7      C2 #4      H8        1   1   1   5     0      53.896     0.103   0.639  -0.630   0.264
 C5   S1 #9      C6 #10     H13       1  15   1   5     0     -66.650     0.617   1.143  -0.231   0.447
 C5   S1 #9      C6 #10     H17       1  15   1   5     0     174.375     0.010   1.143  -0.231   0.447
 C5   S1 #9      C6 #10     H18       1  15   1   5     0      55.387     0.746   1.143  -0.231   0.447
 S1   C5 #8      C4 #7      H1       15   1   1   5     0     -56.843     0.434   1.142  -0.644   0.367
 S1   C5 #8      C4 #7      H11      15   1   1   5     0      59.813     0.377   1.142  -0.644   0.367
 C6   S1 #9      C5 #8      H12       1  15   1   5     0    -163.457     0.084   1.143  -0.231   0.447
 C6   S1 #9      C5 #8      H15       1  15   1   5     0     -47.510     0.878   1.143  -0.231   0.447
 N2   C3 #5      C2 #4      H8       10   3   1   5     0      42.924    -0.019  -0.412   0.693   0.087
 N2   C7 #12     C8 #13     C9       10   1   1   1     0     -58.601     0.000   0.000   0.000   0.300
 N2   C7 #12     C8 #13     C10      10   1   1   1     0     179.462     0.000   0.000   0.000   0.300
 N2   C7 #12     C8 #13     H2       10   1   1   5     0      60.194     0.000   0.000   0.000   0.427
 N2   C7 #12     C11 #16    O3       10   1   3   6     0     146.347     0.301   0.000   0.400   0.300
 N2   C7 #12     C11 #16    O4       10   1   3   7     0     -34.608     2.019   0.338   2.772   2.145
 C7   C8 #13     C9 #14     H5        1   1   1   5     0    -178.738     0.000   0.639  -0.630   0.264
 C7   C8 #13     C9 #14     H6        1   1   1   5     0      61.996    -0.021   0.639  -0.630   0.264
 C7   C8 #13     C9 #14     H16       1   1   1   5     0     -58.674     0.026   0.639  -0.630   0.264
 C7   C8 #13     C10 #15    H14       1   1   1   5     0     -64.625    -0.054   0.639  -0.630   0.264
 C7   C8 #13     C10 #15    H19       1   1   1   5     0     176.365     0.000   0.639  -0.630   0.264
 C7   C8 #13     C10 #15    H20       1   1   1   5     0      56.269     0.064   0.639  -0.630   0.264
 C7   C11 #16    O3 #17     H4        1   3   6  24     0    -178.161     0.004  -1.166   5.078  -0.545
 C8   C7 #12     N2 #11     H10       1   1  10  28     0     -58.988     0.139   0.552  -0.380   0.326
 C8   C7 #12     C11 #16    O3        1   1   3   6     0     -93.382    -0.268  -0.117  -0.333   0.202
 C8   C7 #12     C11 #16    O4        1   1   3   7     0      85.663     0.708   0.825   0.139   0.325
 C9   C8 #13     C7 #12     C11       1   1   1   3     0    -175.566     0.001   0.066  -0.156   0.143
 C9   C8 #13     C7 #12     H9        1   1   1   5     0      62.866    -0.032   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H14       1   1   1   5     0     172.179     0.002   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H19       1   1   1   5     0      53.169     0.116   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H20       1   1   1   5     0     -66.926    -0.080   0.639  -0.630   0.264
 C10  C8 #13     C7 #12     C11       1   1   1   3     0      62.497    -0.074   0.066  -0.156   0.143
 C10  C8 #13     C7 #12     H9        1   1   1   5     0     -59.072     0.020   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H5        1   1   1   5     0     -55.042     0.084   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H6        1   1   1   5     0    -174.307     0.001   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H16       1   1   1   5     0      65.023    -0.059   0.639  -0.630   0.264
 C11  C7 #12     N2 #11     H10       3   1  10  28     0      61.525     0.275   0.079   0.280   0.402
 C11  C7 #12     C8 #13     H2        3   1   1   5     0     -56.771    -0.158  -0.256   0.058   0.000
 O3   C11 #16    C7 #12     H9        6   3   1   5     0      29.480     0.018   0.000  -0.624   0.330
 O4   C11 #16    C7 #12     H9        7   3   1   5     0    -151.475    -0.139   0.659  -1.407   0.308
 O4   C11 #16    O3 #17     H4        7   3   6  24     0       2.741     1.617   1.662   6.152  -0.058
 H1   C4 #7      C2 #4      H8        5   1   1   5     0     -67.913    -0.981   0.284  -1.386   0.314
 H1   C4 #7      C5 #8      H12       5   1   1   5     0    -174.970    -0.005   0.284  -1.386   0.314
 H1   C4 #7      C5 #8      H15       5   1   1   5     0      65.644    -0.943   0.284  -1.386   0.314
 H2   C8 #13     C7 #12     H9        5   1   1   5     0    -178.340    -0.001   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H5        5   1   1   5     0      61.608    -0.863   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H6        5   1   1   5     0     -57.658    -0.770   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H16       5   1   1   5     0    -178.327    -0.001   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H14       5   1   1   5     0      55.506    -0.715   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H19       5   1   1   5     0     -63.504    -0.902   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H20       5   1   1   5     0     176.401    -0.002   0.284  -1.386   0.314
 H3   C1 #2      N1 #3      H7        5   3  10  28     0       8.411     0.179  -0.388   5.972   0.459
 H7   N1 #3      C2 #4      H8       28  10   1   5     0     144.179     0.120  -0.616   0.000   0.274
 H8   C2 #4      C4 #7      H11       5   1   1   5     0     176.131    -0.003   0.284  -1.386   0.314
 H9   C7 #12     N2 #11     H10       5   1  10  28     0     178.311     0.000  -0.616   0.000   0.274
 H11  C4 #7      C5 #8      H12       5   1   1   5     0     -58.314    -0.786   0.284  -1.386   0.314
 H11  C4 #7      C5 #8      H15       5   1   1   5     0    -177.699    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.5680


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.864    18.336    53.020   -34.685   -33.768     5.568

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       2.861    0.813    1.577   -0.764  -17.610  3.747  0.067 
 C3 #5      O1 #1       4.176   -0.050    0.018   -0.068  -25.487  3.776  0.066 
 C3 #5      C1 #2       3.618   -0.028    0.226   -0.254   22.023  3.984  0.068 
 O2 #6      C1 #2       3.945   -0.061    0.037   -0.099  -27.007  3.776  0.066 
 O2 #6      N1 #3       2.687    1.721    2.861   -1.140   37.872  3.717  0.070 
 C4 #7      O1 #1       3.660   -0.065    0.090   -0.155    0.000  3.747  0.067 
 C4 #7      C1 #2       3.404    0.074    0.437   -0.364    0.000  3.961  0.068 
 C4 #7      O2 #6       3.333   -0.001    0.284   -0.285    0.000  3.747  0.067 
 C5 #8      O1 #1       3.333    0.000    0.285   -0.285  -12.869  3.747  0.067 
 C5 #8      C1 #2       3.443    0.045    0.383   -0.338   12.465  3.961  0.068 
 C5 #8      N1 #3       3.084    0.535    1.191   -0.656  -13.345  3.914  0.070 
 C5 #8      C3 #5       3.888   -0.067    0.086   -0.153    8.277  3.961  0.068 
 S1 #9      N1 #3       4.761   -0.085    0.022   -0.107   23.179  4.162  0.130 
 S1 #9      C2 #4       4.180   -0.128    0.128   -0.256   -9.781  4.180  0.128 
 C6 #10     C4 #7       3.354    0.099    0.484   -0.385    0.000  3.938  0.068 
 N2 #11     N1 #3       3.646   -0.057    0.163   -0.220   35.921  3.890  0.072 
 N2 #11     C4 #7       3.133    0.411    1.003   -0.592    0.000  3.914  0.070 
 N2 #11     C5 #8       4.460   -0.047    0.013   -0.059  -12.364  3.914  0.070 
 C7 #12     C2 #4       3.838   -0.066    0.094   -0.160    8.353  3.938  0.068 
 C7 #12     O2 #6       2.819    0.994    1.834   -0.840  -17.867  3.747  0.067 
 C7 #12     C4 #7       4.379   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C8 #13     C3 #5       3.723   -0.055    0.148   -0.203    0.000  3.961  0.068 
 C8 #13     O2 #6       4.190   -0.048    0.015   -0.064    0.000  3.747  0.067 
 C9 #14     C3 #5       3.984   -0.068    0.063   -0.130    0.000  3.961  0.068 
 C9 #14     N2 #11      2.957    0.988    1.846   -0.859    0.000  3.914  0.070 
 C10 #15    N2 #11      3.843   -0.069    0.088   -0.157    0.000  3.914  0.070 
 C11 #16    C2 #4       4.388   -0.051    0.018   -0.069   17.804  3.961  0.068 
 C11 #16    C3 #5       3.200    0.375    0.937   -0.562   28.732  3.984  0.068 
 C11 #16    O2 #6       3.484   -0.042    0.181   -0.222  -35.299  3.776  0.066 
 C11 #16    C4 #7       4.411   -0.050    0.017   -0.067    0.000  3.961  0.068 
 C11 #16    C9 #14      3.897   -0.067    0.084   -0.151    0.000  3.961  0.068 
 C11 #16    C10 #15     3.052    0.727    1.461   -0.734    0.000  3.961  0.068 
 O3 #17     C3 #5       4.125   -0.055    0.023   -0.078  -29.417  3.799  0.067 
 O3 #17     O2 #6       4.037   -0.050    0.013   -0.063   30.104  3.526  0.076 
 O3 #17     N2 #11      3.534   -0.060    0.146   -0.207   32.976  3.742  0.071 
 O3 #17     C8 #13      3.274    0.047    0.388   -0.341    0.000  3.771  0.068 
 O3 #17     C10 #15     3.188    0.124    0.529   -0.405    0.000  3.771  0.068 
 O4 #18     C3 #5       3.557   -0.054    0.139   -0.194  -29.856  3.776  0.066 
 O4 #18     C4 #7       4.019   -0.057    0.027   -0.084    0.000  3.747  0.067 
 O4 #18     N2 #11      2.761    1.233    2.190   -0.958   36.871  3.717  0.070 
 O4 #18     C8 #13      3.272    0.033    0.354   -0.321    0.000  3.747  0.067 
 O4 #18     C10 #15     3.923   -0.062    0.037   -0.098    0.000  3.747  0.067 
 H1 #19     N1 #3       3.407   -0.027    0.052   -0.080    0.000  3.563  0.030 
 H1 #19     C3 #5       2.663    0.572    0.982   -0.409    0.000  3.633  0.027 
 H1 #19     O2 #6       3.620   -0.028    0.010   -0.038    0.000  3.280  0.036 
 H1 #19     S1 #9       2.938    0.720    1.304   -0.584    0.000  3.929  0.044 
 H1 #19     C6 #10      2.909    0.139    0.362   -0.224    0.000  3.599  0.028 
 H1 #19     N2 #11      2.783    0.261    0.556   -0.295    0.000  3.563  0.030 
 H1 #19     C11 #16     3.734   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H1 #19     O4 #18      3.141   -0.033    0.063   -0.096    0.000  3.280  0.036 
 H2 #20     N2 #11      2.728    0.349    0.684   -0.335    0.000  3.563  0.030 
 H2 #20     C11 #16     2.747    0.385    0.721   -0.336    0.000  3.633  0.027 
 H2 #20     O4 #18      3.073   -0.028    0.082   -0.111    0.000  3.280  0.036 
 H3 #21     C2 #4       3.411   -0.024    0.055   -0.080    1.559  3.599  0.028 
 H4 #22     C7 #12      3.225   -0.033    0.040   -0.073   13.728  3.276  0.033 
 H4 #22     O4 #18      2.222   -0.008    0.062   -0.071  -31.237  2.443  0.019 
 H5 #23     C7 #12      3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H5 #23     C10 #15     2.702    0.432    0.791   -0.359    0.000  3.599  0.028 
 H5 #23     H2 #20      2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H6 #24     C3 #5       3.579   -0.027    0.033   -0.061    0.000  3.633  0.027 
 H6 #24     N2 #11      2.651    0.512    0.915   -0.402    0.000  3.563  0.030 
 H6 #24     C7 #12      2.816    0.240    0.516   -0.276    0.000  3.599  0.028 
 H6 #24     C10 #15     3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H6 #24     H2 #20      2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H7 #25     C3 #5       2.500    0.444    0.839   -0.395   20.563  3.299  0.033 
 H7 #25     O2 #6       2.277   -0.014    0.046   -0.060  -30.102  2.443  0.019 
 H7 #25     C4 #7       3.035   -0.023    0.086   -0.109    0.000  3.276  0.033 
 H7 #25     H3 #21      2.289    0.080    0.233   -0.154    2.364  2.792  0.021 
 H8 #26     O1 #1       2.521    0.403    0.801   -0.398    0.000  3.280  0.036 
 H8 #26     C1 #2       2.590    0.794    1.283   -0.489    0.000  3.633  0.027 
 H8 #26     O2 #6       3.200   -0.035    0.050   -0.085    0.000  3.280  0.036 
 H8 #26     C5 #8       2.756    0.330    0.646   -0.317    0.000  3.599  0.028 
 H8 #26     N2 #11      2.606    0.635    1.084   -0.449    0.000  3.563  0.030 
 H8 #26     H1 #19      2.550    0.024    0.141   -0.116    0.000  2.970  0.022 
 H8 #26     H7 #25      2.934   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H9 #27     C3 #5       2.589    0.796    1.286   -0.490    0.000  3.633  0.027 
 H9 #27     O2 #6       2.438    0.632    1.126   -0.493    0.000  3.280  0.036 
 H9 #27     C9 #14      2.822    0.232    0.504   -0.272    0.000  3.599  0.028 
 H9 #27     C10 #15     2.807    0.252    0.534   -0.282    0.000  3.599  0.028 
 H9 #27     O3 #17      2.501    0.529    0.976   -0.446    0.000  3.325  0.035 
 H9 #27     O4 #18      3.262   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H9 #27     H2 #20      3.087   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H10 #28    C2 #4       2.562    0.284    0.609   -0.325   12.738  3.276  0.033 
 H10 #28    C4 #7       2.908    0.001    0.145   -0.144    0.000  3.276  0.033 
 H10 #28    C8 #13      2.756    0.069    0.272   -0.203    0.000  3.276  0.033 
 H10 #28    C9 #14      3.305   -0.033    0.029   -0.062    0.000  3.276  0.033 
 H10 #28    C11 #16     2.661    0.168    0.432   -0.264   22.397  3.299  0.033 
 H10 #28    H1 #19      2.311    0.065    0.209   -0.144    0.000  2.792  0.021 
 H10 #28    H2 #20      2.583   -0.014    0.056   -0.070    0.000  2.792  0.021 
 H10 #28    H6 #24      2.857   -0.021    0.016   -0.036    0.000  2.792  0.021 
 H10 #28    H8 #26      2.470    0.003    0.097   -0.094    0.000  2.792  0.021 
 H11 #29    C1 #2       3.765   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H11 #29    N1 #3       2.693    0.417    0.782   -0.364    0.000  3.563  0.030 
 H11 #29    C3 #5       2.783    0.320    0.629   -0.309    0.000  3.633  0.027 
 H11 #29    O2 #6       3.230   -0.036    0.044   -0.080    0.000  3.280  0.036 
 H11 #29    S1 #9       2.967    0.634    1.184   -0.549    0.000  3.929  0.044 
 H11 #29    C6 #10      3.841   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H11 #29    N2 #11      3.596   -0.030    0.026   -0.056    0.000  3.563  0.030 
 H11 #29    H7 #25      2.905   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H11 #29    H8 #26      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12 #30    O1 #1       2.887    0.010    0.176   -0.166    0.000  3.280  0.036 
 H12 #30    C1 #2       2.893    0.176    0.417   -0.240    0.000  3.633  0.027 
 H12 #30    N1 #3       2.807    0.228    0.508   -0.279    0.000  3.563  0.030 
 H12 #30    C2 #4       2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H12 #30    C6 #10      3.720   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H12 #30    H1 #19      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H12 #30    H8 #26      3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H12 #30    H11 #29     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H13 #31    C4 #7       3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H13 #31    C5 #8       3.019    0.063    0.239   -0.176    0.000  3.599  0.028 
 H13 #31    H1 #19      2.313    0.198    0.417   -0.219    0.000  2.970  0.022 
 H14 #32    C7 #12      2.850    0.197    0.452   -0.255    0.000  3.599  0.028 
 H14 #32    C9 #14      3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H14 #32    C11 #16     2.762    0.357    0.681   -0.324    0.000  3.633  0.027 
 H14 #32    O3 #17      2.685    0.177    0.460   -0.283    0.000  3.325  0.035 
 H14 #32    O4 #18      3.497   -0.032    0.016   -0.048    0.000  3.280  0.036 
 H14 #32    H2 #20      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H15 #33    O1 #1       3.074   -0.028    0.082   -0.111    0.000  3.280  0.036 
 H15 #33    C1 #2       3.548   -0.027    0.037   -0.064    0.000  3.633  0.027 
 H15 #33    N1 #3       3.446   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H15 #33    C2 #4       2.781    0.288    0.587   -0.298    0.000  3.599  0.028 
 H15 #33    C6 #10      2.825    0.228    0.499   -0.270    0.000  3.599  0.028 
 H15 #33    H1 #19      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H15 #33    H8 #26      2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H15 #33    H11 #29     3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H15 #33    H13 #31     3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H16 #34    N2 #11      3.308   -0.021    0.076   -0.097    0.000  3.563  0.030 
 H16 #34    C7 #12      2.786    0.282    0.577   -0.295    0.000  3.599  0.028 
 H16 #34    C10 #15     2.789    0.277    0.571   -0.293    0.000  3.599  0.028 
 H16 #34    H2 #20      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H16 #34    H9 #27      2.626    0.003    0.099   -0.096    0.000  2.970  0.022 
 H17 #35    C5 #8       3.760   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H18 #36    C4 #7       3.661   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H18 #36    C5 #8       2.907    0.140    0.365   -0.224    0.000  3.599  0.028 
 H18 #36    H15 #33     2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H19 #37    C7 #12      3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H19 #37    C9 #14      2.687    0.464    0.836   -0.372    0.000  3.599  0.028 
 H19 #37    H2 #20      2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H19 #37    H5 #23      2.429    0.085    0.244   -0.159    0.000  2.970  0.022 
 H19 #37    H16 #34     3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H20 #38    C7 #12      2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H20 #38    C9 #14      2.806    0.254    0.536   -0.282    0.000  3.599  0.028 
 H20 #38    C11 #16     3.396   -0.021    0.064   -0.085    0.000  3.633  0.027 
 H20 #38    O3 #17      3.226   -0.034    0.052   -0.086    0.000  3.325  0.035 
 H20 #38    H2 #20      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H20 #38    H5 #23      3.120   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H20 #38    H9 #27      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H20 #38    H16 #34     2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: BYITOT02

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    S2 #2        15    C3 #3         3    N4 #4        40
 C5 #5         1    C6 #6         1    N7 #7         9    C8 #8         3
 O9 #9         7    C10 #10      37    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      37    C15 #15      37    C16 #16       1
 H51 #17       5    H52 #18       5    H61 #19       5    H62 #20       5
 H11 #21       5    H12 #22       5    H13 #23       5    H14 #24       5
 H15 #25       5    H161 #26      5    H162 #27      5    H163 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -OS    S2 #2       S      C3 #3       C=N    N4 #4       NC=N
 C5 #5       CR     C6 #6       CR     N7 #7       N=C    C8 #8       C=ON
 O9 #9       O=CN   C10 #10     CB     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     CB     C15 #15     CB     C16 #16     CR  
 H51 #17     HC     H52 #18     HC     H61 #19     HC     H62 #20     HC  
 H11 #21     HC     H12 #22     HC     H13 #23     HC     H14 #24     HC  
 H15 #25     HC     H161 #26    HC     H162 #27    HC     H163 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.287    S2 #2     -0.134    C3 #3      0.641    N4 #4     -0.788
 C5 #5      0.369    C6 #6      0.280    N7 #7     -0.661    C8 #8      0.695
 O9 #9     -0.570    C10 #10    0.086    C11 #11   -0.150    C12 #12   -0.150
 C13 #13   -0.150    C14 #14   -0.150    C15 #15   -0.150    C16 #16    0.369
 H51 #17    0.000    H52 #18    0.000    H61 #19    0.000    H62 #20    0.000
 H11 #21    0.150    H12 #22    0.150    H13 #23    0.150    H14 #24    0.150
 H15 #25    0.150    H161 #26   0.000    H162 #27   0.000    H163 #28   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    S2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 O9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 H51 #17    0.000    H52 #18    0.000    H61 #19    0.000    H62 #20    0.000
 H11 #21    0.000    H12 #22    0.000    H13 #23    0.000    H14 #24    0.000
 H15 #25    0.000    H161 #26   0.000    H162 #27   0.000    H163 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.10908
 
 Bond Stretching          3.05591
 Angle Bending            5.85534
 Out-of-Plane Bending    -0.14991
 Stretch-Bend             0.63008
 Bond Torsion
     Rotatable Bonds      3.82065
     Ring Bonds          -1.13828
     Total Torsion        2.68237
 Nonbonded
     vdW Repulsion       65.41531
     vdW Attraction     -32.68124
     Net vdW             32.73406
 Electrostatic          -17.69877
 
     RMS gradient =  1.86E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      S2 #2          6   15     0      1.667    1.661    0.006     0.012     4.757
 O1 #1      C6 #6          6    1     0      1.423    1.418    0.005     0.008     5.047
 S2 #2      C3 #3         15    3     0      1.791    1.748    0.043     0.429     3.536
 C3 #3      N4 #4          3   40     0      1.398    1.370    0.028     0.333     6.110
 C3 #3      N7 #7          3    9     0      1.302    1.290    0.012     0.105    10.077
 N4 #4      C5 #5         40    1     0      1.471    1.446    0.025     0.205     4.922
 N4 #4      C16 #16       40    1     0      1.462    1.446    0.016     0.086     4.922
 C5 #5      C6 #6          1    1     0      1.522    1.508    0.014     0.058     4.258
 C5 #5      H51 #17        1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #5      H52 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H61 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H62 #20        1    5     0      1.098    1.093    0.005     0.007     4.766
 N7 #7      C8 #8          9    3     1      1.370    1.364    0.006     0.018     6.273
 C8 #8      O9 #9          3    7     0      1.226    1.222    0.004     0.013    12.950
 C8 #8      C10 #10        3   37     1      1.496    1.457    0.039     0.448     4.488
 C10 #10    C11 #11       37   37     0      1.402    1.374    0.028     0.288     5.573
 C10 #10    C15 #15       37   37     0      1.402    1.374    0.028     0.291     5.573
 C11 #11    C12 #12       37   37     0      1.396    1.374    0.022     0.189     5.573
 C11 #11    H11 #21       37    5     0      1.088    1.084    0.004     0.007     5.306
 C12 #12    C13 #13       37   37     0      1.394    1.374    0.020     0.161     5.573
 C12 #12    H12 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C13 #13    C14 #14       37   37     0      1.395    1.374    0.021     0.166     5.573
 C13 #13    H13 #23       37    5     0      1.087    1.084    0.003     0.004     5.306
 C14 #14    C15 #15       37   37     0      1.397    1.374    0.023     0.201     5.573
 C14 #14    H14 #24       37    5     0      1.087    1.084    0.003     0.004     5.306
 C15 #15    H15 #25       37    5     0      1.087    1.084    0.003     0.003     5.306
 C16 #16    H161 #26       1    5     0      1.095    1.093    0.002     0.002     4.766
 C16 #16    H162 #27       1    5     0      1.095    1.093    0.002     0.002     4.766
 C16 #16    H163 #28       1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.0559


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   O1 #1      C6    15    6    1    0     112.623    111.230      1.393      0.062      1.480
 O1   S2 #2      C3     6   15    3    0      97.316     94.075      3.241      0.406      1.804
 S2   C3 #3      N4    15    3   40    0     117.125    117.388     -0.263      0.002      1.066
 S2   C3 #3      N7    15    3    9    0     122.412    119.679      2.733      0.166      1.036
 N4   C3 #3      N7    40    3    9    0     120.445    128.078     -7.633      1.135      0.844
 C3   N4 #4      C5     3   40    1    0     121.339    118.319      3.020      0.197      1.007
 C3   N4 #4      C16    3   40    1    0     118.232    118.319     -0.087      0.000      1.007
 C5   N4 #4      C16    1   40    1    0     114.037    113.703      0.334      0.003      1.064
 N4   C5 #5      C6    40    1    1    0     112.368    108.678      3.690      0.329      1.130
 N4   C5 #5      H51   40    1    5    0     108.059    109.870     -1.811      0.052      0.719
 N4   C5 #5      H52   40    1    5    0     110.212    109.870      0.342      0.002      0.719
 C6   C5 #5      H51    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 C6   C5 #5      H52    1    1    5    0     108.788    110.549     -1.761      0.044      0.636
 H51  C5 #5      H52    5    1    5    0     107.847    108.836     -0.989      0.011      0.516
 O1   C6 #6      C5     6    1    1    0     107.661    108.133     -0.472      0.005      0.992
 O1   C6 #6      H61    6    1    5    0     107.927    108.577     -0.650      0.007      0.781
 O1   C6 #6      H62    6    1    5    0     111.406    108.577      2.829      0.134      0.781
 C5   C6 #6      H61    1    1    5    0     109.885    110.549     -0.664      0.006      0.636
 C5   C6 #6      H62    1    1    5    0     112.302    110.549      1.753      0.042      0.636
 H61  C6 #6      H62    5    1    5    0     107.578    108.836     -1.258      0.018      0.516
 C3   N7 #7      C8     3    9    3    1     119.158    111.488      7.670      1.470      1.204
 N7   C8 #8      O9     9    3    7    1     123.526    127.084     -3.558      0.326      1.147
 N7   C8 #8      C10    9    3   37    2     116.563    114.740      1.823      0.076      1.060
 O9   C8 #8      C10    7    3   37    1     119.863    119.968     -0.105      0.000      0.734
 C8   C10 #10    C11    3   37   37    1     119.084    114.475      4.609      0.360      0.798
 C8   C10 #10    C15    3   37   37    1     121.464    114.475      6.989      0.813      0.798
 C11  C10 #10    C15   37   37   37    0     119.452    119.977     -0.525      0.004      0.669
 C10  C11 #11    C12   37   37   37    0     120.249    119.977      0.272      0.001      0.669
 C10  C11 #11    H11   37   37    5    0     120.215    120.571     -0.356      0.002      0.563
 C12  C11 #11    H11   37   37    5    0     119.536    120.571     -1.035      0.013      0.563
 C11  C12 #12    C13   37   37   37    0     119.995    119.977      0.018      0.000      0.669
 C11  C12 #12    H12   37   37    5    0     119.895    120.571     -0.676      0.006      0.563
 C13  C12 #12    H12   37   37    5    0     120.110    120.571     -0.461      0.003      0.563
 C12  C13 #13    C14   37   37   37    0     120.104    119.977      0.127      0.000      0.669
 C12  C13 #13    H13   37   37    5    0     119.913    120.571     -0.658      0.005      0.563
 C14  C13 #13    H13   37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C13  C14 #14    C15   37   37   37    0     120.073    119.977      0.096      0.000      0.669
 C13  C14 #14    H14   37   37    5    0     119.957    120.571     -0.614      0.005      0.563
 C15  C14 #14    H14   37   37    5    0     119.971    120.571     -0.600      0.004      0.563
 C10  C15 #15    C14   37   37   37    0     120.127    119.977      0.150      0.000      0.669
 C10  C15 #15    H15   37   37    5    0     120.739    120.571      0.168      0.000      0.563
 C14  C15 #15    H15   37   37    5    0     119.133    120.571     -1.438      0.026      0.563
 N4   C16 #16    H161  40    1    5    0     110.554    109.870      0.684      0.007      0.719
 N4   C16 #16    H162  40    1    5    0     111.014    109.870      1.144      0.020      0.719
 N4   C16 #16    H163  40    1    5    0     110.996    109.870      1.126      0.020      0.719
 H161 C16 #16    H162   5    1    5    0     108.324    108.836     -0.512      0.003      0.516
 H161 C16 #16    H163   5    1    5    0     109.013    108.836      0.177      0.000      0.516
 H162 C16 #16    H163   5    1    5    0     106.820    108.836     -2.016      0.047      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.8553


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   O1 #1      C6    15    6    1    0     112.623      1.393      0.006      0.011      0.500
 C6   O1 #1      S2     1    6   15    0     112.623      1.393      0.005      0.005      0.300
 O1   S2 #2      C3     6   15    3    0      97.316      3.241      0.006      0.015      0.300
 C3   S2 #2      O1     3   15    6    0      97.316      3.241      0.043      0.105      0.300
 S2   C3 #3      N4    15    3   40    0     117.125     -0.263      0.043     -0.014      0.500
 N4   C3 #3      S2    40    3   15    0     117.125     -0.263      0.028     -0.006      0.300
 S2   C3 #3      N7    15    3    9    0     122.412      2.733      0.043      0.147      0.500
 N7   C3 #3      S2     9    3   15    0     122.412      2.733      0.012      0.025      0.300
 N4   C3 #3      N7    40    3    9    0     120.445     -7.633      0.028     -0.141      0.260
 N7   C3 #3      N4     9    3   40    0     120.445     -7.633      0.012     -0.159      0.680
 C3   N4 #4      C5     3   40    1    0     121.339      3.020      0.028      0.064      0.300
 C5   N4 #4      C3     1   40    3    0     121.339      3.020      0.025      0.056      0.300
 C3   N4 #4      C16    3   40    1    0     118.232     -0.087      0.028     -0.002      0.300
 C16  N4 #4      C3     1   40    3    0     118.232     -0.087      0.016     -0.001      0.300
 C5   N4 #4      C16    1   40    1    0     114.037      0.334      0.025      0.006      0.300
 C16  N4 #4      C5     1   40    1    0     114.037      0.334      0.016      0.004      0.300
 N4   C5 #5      C6    40    1    1    0     112.368      3.690      0.025      0.068      0.300
 C6   C5 #5      N4     1    1   40    0     112.368      3.690      0.014      0.039      0.300
 N4   C5 #5      H51   40    1    5    0     108.059     -1.811      0.025     -0.038      0.335
 H51  C5 #5      N4     5    1   40    0     108.059     -1.811      0.004      0.000      0.023
 N4   C5 #5      H52   40    1    5    0     110.212      0.342      0.025      0.007      0.335
 H52  C5 #5      N4     5    1   40    0     110.212      0.342      0.003      0.000      0.023
 C6   C5 #5      H51    1    1    5    0     109.463     -1.086      0.014     -0.009      0.227
 H51  C5 #5      C6     5    1    1    0     109.463     -1.086      0.004     -0.001      0.070
 C6   C5 #5      H52    1    1    5    0     108.788     -1.761      0.014     -0.014      0.227
 H52  C5 #5      C6     5    1    1    0     108.788     -1.761      0.003     -0.001      0.070
 H51  C5 #5      H52    5    1    5    0     107.847     -0.989      0.004     -0.001      0.115
 H52  C5 #5      H51    5    1    5    0     107.847     -0.989      0.003     -0.001      0.115
 O1   C6 #6      C5     6    1    1    0     107.661     -0.472      0.005     -0.002      0.417
 C5   C6 #6      O1     1    1    6    0     107.661     -0.472      0.014     -0.003      0.173
 O1   C6 #6      H61    6    1    5    0     107.927     -0.650      0.005     -0.003      0.436
 H61  C6 #6      O1     5    1    6    0     107.927     -0.650      0.002      0.000      0.013
 O1   C6 #6      H62    6    1    5    0     111.406      2.829      0.005      0.015      0.436
 H62  C6 #6      O1     5    1    6    0     111.406      2.829      0.005      0.000      0.013
 C5   C6 #6      H61    1    1    5    0     109.885     -0.664      0.014     -0.005      0.227
 H61  C6 #6      C5     5    1    1    0     109.885     -0.664      0.002      0.000      0.070
 C5   C6 #6      H62    1    1    5    0     112.302      1.753      0.014      0.014      0.227
 H62  C6 #6      C5     5    1    1    0     112.302      1.753      0.005      0.001      0.070
 H61  C6 #6      H62    5    1    5    0     107.578     -1.258      0.002     -0.001      0.115
 H62  C6 #6      H61    5    1    5    0     107.578     -1.258      0.005     -0.002      0.115
 C3   N7 #7      C8     3    9    3    1     119.158      7.670      0.012      0.070      0.300
 C8   N7 #7      C3     3    9    3    1     119.158      7.670      0.006      0.036      0.300
 N7   C8 #8      O9     9    3    7    2     123.526     -3.558      0.006     -0.017      0.300
 O9   C8 #8      N7     7    3    9    2     123.526     -3.558      0.004     -0.010      0.300
 N7   C8 #8      C10    9    3   37    3     116.563      1.823      0.006      0.009      0.300
 C10  C8 #8      N7    37    3    9    3     116.563      1.823      0.039      0.053      0.300
 O9   C8 #8      C10    7    3   37    2     119.863     -0.105      0.004     -0.001      0.707
 C10  C8 #8      O9    37    3    7    2     119.863     -0.105      0.039      0.000      0.007
 C8   C10 #10    C11    3   37   37    1     119.084      4.609      0.039      0.080      0.179
 C11  C10 #10    C8    37   37    3    1     119.084      4.609      0.028      0.069      0.217
 C8   C10 #10    C15    3   37   37    1     121.464      6.989      0.039      0.122      0.179
 C15  C10 #10    C8    37   37    3    1     121.464      6.989      0.028      0.106      0.217
 C11  C10 #10    C15   37   37   37    0     119.452     -0.525      0.028      0.015     -0.411
 C15  C10 #10    C11   37   37   37    0     119.452     -0.525      0.028      0.015     -0.411
 C10  C11 #11    C12   37   37   37    0     120.249      0.272      0.028     -0.008     -0.411
 C12  C11 #11    C10   37   37   37    0     120.249      0.272      0.022     -0.006     -0.411
 C10  C11 #11    H11   37   37    5    0     120.215     -0.356      0.028     -0.006      0.250
 H11  C11 #11    C10    5   37   37    0     120.215     -0.356      0.004     -0.001      0.279
 C12  C11 #11    H11   37   37    5    0     119.536     -1.035      0.022     -0.014      0.250
 H11  C11 #11    C12    5   37   37    0     119.536     -1.035      0.004     -0.003      0.279
 C11  C12 #12    C13   37   37   37    0     119.995      0.018      0.022      0.000     -0.411
 C13  C12 #12    C11   37   37   37    0     119.995      0.018      0.020      0.000     -0.411
 C11  C12 #12    H12   37   37    5    0     119.895     -0.676      0.022     -0.009      0.250
 H12  C12 #12    C11    5   37   37    0     119.895     -0.676      0.003     -0.002      0.279
 C13  C12 #12    H12   37   37    5    0     120.110     -0.461      0.020     -0.006      0.250
 H12  C12 #12    C13    5   37   37    0     120.110     -0.461      0.003     -0.001      0.279
 C12  C13 #13    C14   37   37   37    0     120.104      0.127      0.020     -0.003     -0.411
 C14  C13 #13    C12   37   37   37    0     120.104      0.127      0.021     -0.003     -0.411
 C12  C13 #13    H13   37   37    5    0     119.913     -0.658      0.020     -0.008      0.250
 H13  C13 #13    C12    5   37   37    0     119.913     -0.658      0.003     -0.002      0.279
 C14  C13 #13    H13   37   37    5    0     119.983     -0.588      0.021     -0.008      0.250
 H13  C13 #13    C14    5   37   37    0     119.983     -0.588      0.003     -0.001      0.279
 C13  C14 #14    C15   37   37   37    0     120.073      0.096      0.021     -0.002     -0.411
 C15  C14 #14    C13   37   37   37    0     120.073      0.096      0.023     -0.002     -0.411
 C13  C14 #14    H14   37   37    5    0     119.957     -0.614      0.021     -0.008      0.250
 H14  C14 #14    C13    5   37   37    0     119.957     -0.614      0.003     -0.001      0.279
 C15  C14 #14    H14   37   37    5    0     119.971     -0.600      0.023     -0.009      0.250
 H14  C14 #14    C15    5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C10  C15 #15    C14   37   37   37    0     120.127      0.150      0.028     -0.004     -0.411
 C14  C15 #15    C10   37   37   37    0     120.127      0.150      0.023     -0.004     -0.411
 C10  C15 #15    H15   37   37    5    0     120.739      0.168      0.028      0.003      0.250
 H15  C15 #15    C10    5   37   37    0     120.739      0.168      0.003      0.000      0.279
 C14  C15 #15    H15   37   37    5    0     119.133     -1.438      0.023     -0.021      0.250
 H15  C15 #15    C14    5   37   37    0     119.133     -1.438      0.003     -0.003      0.279
 N4   C16 #16    H161  40    1    5    0     110.554      0.684      0.016      0.009      0.335
 H161 C16 #16    N4     5    1   40    0     110.554      0.684      0.002      0.000      0.023
 N4   C16 #16    H162  40    1    5    0     111.014      1.144      0.016      0.015      0.335
 H162 C16 #16    N4     5    1   40    0     111.014      1.144      0.002      0.000      0.023
 N4   C16 #16    H163  40    1    5    0     110.996      1.126      0.016      0.015      0.335
 H163 C16 #16    N4     5    1   40    0     110.996      1.126      0.002      0.000      0.023
 H161 C16 #16    H162   5    1    5    0     108.324     -0.512      0.002      0.000      0.115
 H162 C16 #16    H161   5    1    5    0     108.324     -0.512      0.002      0.000      0.115
 H161 C16 #16    H163   5    1    5    0     109.013      0.177      0.002      0.000      0.115
 H163 C16 #16    H161   5    1    5    0     109.013      0.177      0.002      0.000      0.115
 H162 C16 #16    H163   5    1    5    0     106.820     -2.016      0.002     -0.001      0.115
 H163 C16 #16    H162   5    1    5    0     106.820     -2.016      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6301


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C3   N4   N7 #7         15  3 40  9        -1.326       0.005      0.130
 S2   C3   N7   N4 #4         15  3  9 40         1.398       0.006      0.130
 N4   C3   N7   S2 #2         40  3  9 15        -1.369       0.005      0.130
 C3   N4   C5   C16 #16        3 40  1  1        25.920      -0.074     -0.005
 C3   N4   C16  C5 #5          3 40  1  1       -25.072      -0.069     -0.005
 C5   N4   C16  C3 #3          1 40  1  3        24.129      -0.064     -0.005
 N7   C8   O9   C10 #10        9  3  7 37         2.254       0.014      0.130
 N7   C8   C10  O9 #9          9  3 37  7        -2.101       0.013      0.130
 O9   C8   C10  N7 #7          7  3 37  9         2.167       0.013      0.130
 C8   C10  C11  C15 #15        3 37 37 37        -0.114       0.000      0.027
 C8   C10  C15  C11 #11        3 37 37 37         0.117       0.000      0.027
 C11  C10  C15  C8 #8         37 37 37  3        -0.114       0.000      0.027
 C10  C11  C12  H11 #21       37 37 37  5         0.095       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37        -0.095       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37         0.094       0.000      0.015
 C11  C12  C13  H12 #22       37 37 37  5         0.000       0.000      0.015
 C11  C12  H12  C13 #13       37 37  5 37         0.000       0.000      0.015
 C13  C12  H12  C11 #11       37 37  5 37         0.000       0.000      0.015
 C12  C13  C14  H13 #23       37 37 37  5        -0.061       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37         0.060       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37        -0.061       0.000      0.015
 C13  C14  C15  H14 #24       37 37 37  5        -0.074       0.000      0.015
 C13  C14  H14  C15 #15       37 37  5 37         0.074       0.000      0.015
 C15  C14  H14  C13 #13       37 37  5 37        -0.074       0.000      0.015
 C10  C15  C14  H15 #25       37 37 37  5         0.262       0.000      0.015
 C10  C15  H15  C14 #14       37 37  5 37        -0.264       0.000      0.015
 C14  C15  H15  C10 #10       37 37  5 37         0.260       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1499


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   S2 #2      C3 #3      N4        6  15   3  40     0      39.432     0.574   0.000   1.423   0.000
 O1   S2 #2      C3 #3      N7        6  15   3   9     0    -142.138     0.536   0.000   1.423   0.000
 O1   C6 #6      C5 #5      N4        6   1   1  40     0     -58.495     0.000   0.000   0.000   0.300
 O1   C6 #6      C5 #5      H51       6   1   1   5     0      61.568     0.347  -0.654   1.072   0.279
 O1   C6 #6      C5 #5      H52       6   1   1   5     0     179.186     0.000  -0.654   1.072   0.279
 S2   O1 #1      C6 #6      C5       15   6   1   1     0      75.223     0.030   0.000   0.000   0.200
 S2   O1 #1      C6 #6      H61      15   6   1   5     0    -166.210     0.025   0.000   0.000   0.200
 S2   O1 #1      C6 #6      H62      15   6   1   5     0     -48.321     0.018   0.000   0.000   0.200
 S2   C3 #3      N4 #4      C5       15   3  40   1     0     -34.891     1.276   0.000   3.900   0.000
 S2   C3 #3      N4 #4      C16      15   3  40   1     0     174.854     0.031   0.000   3.900   0.000
 S2   C3 #3      N7 #7      C8       15   3   9   3     0      -1.485     0.011   0.000  16.000   0.000
 C3   S2 #2      O1 #1      C6        3  15   6   1     0     -61.007    -3.060   0.000  -4.000   0.000
 C3   N4 #4      C5 #5      C6        3  40   1   1     0      41.041     0.057   0.000   0.000   0.250
 C3   N4 #4      C5 #5      H51       3  40   1   5     0     -79.833     0.062   0.000   0.000   0.250
 C3   N4 #4      C5 #5      H52       3  40   1   5     0     162.550     0.049   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H161      3  40   1   5     0      72.150     0.024   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H162      3  40   1   5     0    -167.603     0.025   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H163      3  40   1   5     0     -48.954     0.020   0.000   0.000   0.250
 C3   N7 #7      C8 #8      O9        3   9   3   7     1     -78.238     1.725   0.000   1.800   0.000
 C3   N7 #7      C8 #8      C10       3   9   3  37     1     104.282     1.690   0.000   1.800   0.000
 N4   C3 #3      N7 #7      C8       40   3   9   3     0     176.894     0.047   0.000  16.000   0.000
 N4   C5 #5      C6 #6      H61      40   1   1   5     0    -175.797     0.004   0.000   0.000   0.300
 N4   C5 #5      C6 #6      H62      40   1   1   5     0      64.501     0.004   0.000   0.000   0.300
 C5   N4 #4      C3 #3      N7        1  40   3   9     0     146.646     1.179   0.000   3.900   0.000
 C5   N4 #4      C16 #16    H161      1  40   1   5     0     -80.205     0.064   0.000   0.000   0.250
 C5   N4 #4      C16 #16    H162      1  40   1   5     0      40.042     0.062   0.000   0.000   0.250
 C5   N4 #4      C16 #16    H163      1  40   1   5     0     158.692     0.070   0.000   0.000   0.250
 C6   C5 #5      N4 #4      C16       1   1  40   1     0    -167.555     0.026   0.000   0.000   0.250
 N7   C3 #3      N4 #4      C16       9   3  40   1     0      -3.609     0.015   0.000   3.900   0.000
 N7   C8 #8      C10 #10    C11       9   3  37  37     1    -175.923     0.013   0.000   2.500   0.000
 N7   C8 #8      C10 #10    C15       9   3  37  37     1       3.943     0.012   0.000   2.500   0.000
 C8   C10 #10    C11 #11    C12       3  37  37  37     0     179.723     0.000   0.000   7.000   0.000
 C8   C10 #10    C11 #11    H11       3  37  37   5     0      -0.167     0.000   0.000   7.000   0.000
 C8   C10 #10    C15 #15    C14       3  37  37  37     0    -179.728     0.000   0.000   7.000   0.000
 C8   C10 #10    C15 #15    H15       3  37  37   5     0       0.578     0.001   0.000   7.000   0.000
 O9   C8 #8      C10 #10    C11       7   3  37  37     1       6.499     0.029   0.000   2.256   0.000
 O9   C8 #8      C10 #10    C15       7   3  37  37     1    -173.634     0.028   0.000   2.256   0.000
 C10  C11 #11    C12 #12    C13      37  37  37  37     0       0.050     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H12      37  37  37   5     0    -179.938     0.000   0.000   7.000   0.000
 C10  C15 #15    C14 #14    C13      37  37  37  37     0      -0.035     0.000   0.000   7.000   0.000
 C10  C15 #15    C14 #14    H14      37  37  37   5     0    -179.950     0.000   0.000   7.000   0.000
 C11  C10 #10    C15 #15    C14      37  37  37  37     0       0.138     0.000   0.000   7.000   0.000
 C11  C10 #10    C15 #15    H15      37  37  37   5     0    -179.557     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  37     0       0.054     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0     179.985     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    C15      37  37  37  37     0      -0.146     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  37  37     0      -0.062     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    H14      37  37  37   5     0     179.853     0.000   0.000   7.000   0.000
 C13  C12 #12    C11 #11    H11      37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C13  C14 #14    C15 #15    H15      37  37  37   5     0     179.665     0.000   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      37  37  37   5     0    -179.957     0.000   0.000   7.000   0.000
 C15  C10 #10    C11 #11    H11      37  37  37   5     0     179.964     0.000   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      37  37  37   5     0    -179.992     0.000   0.000   7.000   0.000
 C16  N4 #4      C5 #5      H51       1  40   1   5     0      71.571     0.022   0.000   0.000   0.250
 C16  N4 #4      C5 #5      H52       1  40   1   5     0     -46.046     0.032   0.000   0.000   0.250
 H51  C5 #5      C6 #6      H61       5   1   1   5     0     -55.734    -0.721   0.284  -1.386   0.314
 H51  C5 #5      C6 #6      H62       5   1   1   5     0    -175.435    -0.004   0.284  -1.386   0.314
 H52  C5 #5      C6 #6      H61       5   1   1   5     0      61.884    -0.869   0.284  -1.386   0.314
 H52  C5 #5      C6 #6      H62       5   1   1   5     0     -57.818    -0.774   0.284  -1.386   0.314
 H11  C11 #11    C12 #12    H12       5  37  37   5     0      -0.047     0.000   0.000   7.000   0.000
 H12  C12 #12    C13 #13    H13       5  37  37   5     0      -0.027     0.000   0.000   7.000   0.000
 H13  C13 #13    C14 #14    H14       5  37  37   5     0      -0.077     0.000   0.000   7.000   0.000
 H14  C14 #14    C15 #15    H15       5  37  37   5     0      -0.250     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.6824


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.856    32.734    65.415   -32.681   -17.699     3.821

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      O1 #1       2.842    0.935    1.781   -0.846   19.481  3.742  0.071 
 C5 #5      S2 #2       3.116    2.156    3.870   -1.714   -3.890  4.180  0.128 
 C6 #6      C3 #3       2.930    1.262    2.216   -0.954   15.001  3.961  0.068 
 N7 #7      O1 #1       3.756   -0.071    0.056   -0.128   12.413  3.682  0.073 
 N7 #7      C5 #5       3.628   -0.055    0.155   -0.210  -16.520  3.867  0.069 
 N7 #7      C6 #6       4.218   -0.056    0.022   -0.078  -14.399  3.867  0.069 
 C8 #8      O1 #1       4.280   -0.047    0.014   -0.061  -15.291  3.799  0.067 
 C8 #8      S2 #2       2.947    4.439    6.983   -2.544   -7.737  4.198  0.129 
 C8 #8      N4 #4       3.597   -0.035    0.217   -0.252  -37.397  3.938  0.070 
 O9 #9      S2 #2       3.270    0.542    1.430   -0.888    7.639  4.040  0.113 
 O9 #9      C3 #3       3.009    0.417    0.989   -0.573  -29.745  3.776  0.066 
 O9 #9      N4 #4       4.293   -0.044    0.011   -0.054   34.352  3.717  0.070 
 C10 #10    S2 #2       3.762    0.046    0.671   -0.625   -1.006  4.286  0.134 
 C10 #10    C3 #3       3.314    0.324    0.853   -0.529    4.091  4.095  0.067 
 C10 #10    N4 #4       4.546   -0.049    0.015   -0.064   -4.909  4.055  0.068 
 C11 #11    S2 #2       4.582   -0.116    0.056   -0.173    1.441  4.286  0.134 
 C11 #11    C3 #3       4.520   -0.051    0.019   -0.070   -6.987  4.095  0.067 
 C11 #11    N7 #7       3.712   -0.044    0.178   -0.221    6.564  4.015  0.066 
 C11 #11    O9 #9       2.795    1.734    2.810   -1.076    7.485  3.916  0.061 
 C12 #12    C8 #8       3.786   -0.044    0.179   -0.223   -6.766  4.095  0.067 
 C12 #12    O9 #9       4.190   -0.053    0.025   -0.078    6.697  3.916  0.061 
 C13 #13    C8 #8       4.295   -0.062    0.036   -0.098   -7.965  4.095  0.067 
 C13 #13    C10 #10     2.799    3.898    5.730   -1.833   -1.130  4.193  0.068 
 C14 #14    N7 #7       4.238   -0.060    0.033   -0.093    7.679  4.015  0.066 
 C14 #14    C8 #8       3.806   -0.048    0.168   -0.216   -6.732  4.095  0.067 
 C14 #14    C11 #11     2.792    3.998    5.862   -1.864    1.972  4.193  0.068 
 C15 #15    S2 #2       4.305   -0.133    0.126   -0.260    1.533  4.286  0.134 
 C15 #15    C3 #3       3.608    0.016    0.321   -0.305   -8.729  4.095  0.067 
 C15 #15    N4 #4       4.562   -0.048    0.015   -0.063    8.513  4.055  0.068 
 C15 #15    N7 #7       2.841    2.082    3.320   -1.239    8.540  4.015  0.066 
 C15 #15    O9 #9       3.625   -0.041    0.161   -0.202    5.795  3.916  0.061 
 C15 #15    C12 #12     2.794    3.969    5.823   -1.855    1.970  4.193  0.068 
 C16 #16    O1 #1       4.260   -0.047    0.014   -0.061   -8.161  3.771  0.068 
 C16 #16    S2 #2       4.091   -0.126    0.169   -0.295   -2.975  4.180  0.128 
 C16 #16    C6 #6       3.799   -0.064    0.107   -0.171    6.688  3.938  0.068 
 C16 #16    N7 #7       2.756    2.011    3.249   -1.238  -21.657  3.867  0.069 
 C16 #16    C8 #8       4.123   -0.064    0.040   -0.104   20.409  3.961  0.068 
 H51 #17    O1 #1       2.637    0.243    0.561   -0.318    0.000  3.325  0.035 
 H51 #17    S2 #2       3.587   -0.022    0.139   -0.161    0.000  3.929  0.044 
 H51 #17    C3 #3       2.918    0.152    0.380   -0.228    0.000  3.633  0.027 
 H51 #17    C16 #16     2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H52 #18    O1 #1       3.324   -0.035    0.035   -0.071    0.000  3.325  0.035 
 H52 #18    S2 #2       4.067   -0.042    0.029   -0.071    0.000  3.929  0.044 
 H52 #18    C3 #3       3.386   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H52 #18    C16 #16     2.629    0.610    1.038   -0.428    0.000  3.599  0.028 
 H61 #19    S2 #2       3.512   -0.005    0.180   -0.185    0.000  3.929  0.044 
 H61 #19    N4 #4       3.424   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H61 #19    H51 #17     2.457    0.067    0.215   -0.148    0.000  2.970  0.022 
 H61 #19    H52 #18     2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H62 #20    S2 #2       2.719    1.776    2.733   -0.957    0.000  3.929  0.044 
 H62 #20    C3 #3       3.228    0.001    0.119   -0.119    0.000  3.633  0.027 
 H62 #20    N4 #4       2.817    0.216    0.489   -0.273    0.000  3.563  0.030 
 H62 #20    H51 #17     3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H62 #20    H52 #18     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H11 #21    C8 #8       2.701    0.479    0.852   -0.374    9.434  3.633  0.027 
 H11 #21    O9 #9       2.493    0.472    0.900   -0.428  -11.166  3.280  0.036 
 H11 #21    C13 #13     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H11 #21    C14 #14     3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H11 #21    C15 #15     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H12 #22    C10 #10     3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H12 #22    C14 #14     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #22    C15 #15     3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H12 #22    H11 #21     2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H13 #23    C10 #10     3.887   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H13 #23    C11 #11     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #23    C15 #15     3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #23    H12 #22     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H14 #24    C10 #10     3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H14 #24    C11 #11     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H14 #24    C12 #12     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H14 #24    H13 #23     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H15 #25    S2 #2       4.198   -0.039    0.019   -0.058   -1.571  3.929  0.044 
 H15 #25    C3 #3       3.170    0.015    0.148   -0.133    9.917  3.633  0.027 
 H15 #25    N4 #4       3.848   -0.025    0.011   -0.036  -10.071  3.563  0.030 
 H15 #25    N7 #7       2.515    0.792    1.309   -0.517  -12.835  3.489  0.031 
 H15 #25    C8 #8       2.759    0.362    0.688   -0.326    9.240  3.633  0.027 
 H15 #25    C11 #11     3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H15 #25    C12 #12     3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H15 #25    C13 #13     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H15 #25    H14 #24     2.469    0.060    0.203   -0.143    2.225  2.970  0.022 
 H161 #26   C3 #3       2.843    0.234    0.503   -0.269    0.000  3.633  0.027 
 H161 #26   C5 #5       2.892    0.154    0.386   -0.232    0.000  3.599  0.028 
 H161 #26   N7 #7       2.880    0.101    0.318   -0.217    0.000  3.489  0.031 
 H161 #26   H51 #17     2.796   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H162 #27   C3 #3       3.370   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H162 #27   C5 #5       2.601    0.691    1.149   -0.458    0.000  3.599  0.028 
 H162 #27   H51 #17     2.996   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H162 #27   H52 #18     2.295    0.223    0.452   -0.230    0.000  2.970  0.022 
 H163 #28   S2 #2       4.378   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H163 #28   C3 #3       2.690    0.504    0.887   -0.384    0.000  3.633  0.027 
 H163 #28   C5 #5       3.381   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H163 #28   N7 #7       2.625    0.465    0.858   -0.393    0.000  3.489  0.031 
 H163 #28   C8 #8       3.888   -0.024    0.011   -0.035    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CABWEH10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C10 #2       37    O1 #3        32    O2 #4        32
 C1 #5         1    C2 #6         2    C3 #7         2    C4 #8         1
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    H11 #14       5    H12 #15       5    H3 #16        5
 H41 #17       5    H42 #18       5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    C10 #2      CB     O1 #3       O2S    O2 #4       O2S 
 C1 #5       CR     C2 #6       C=C    C3 #7       C=C    C4 #8       CR  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     H11 #14     HC     H12 #15     HC     H3 #16      HC  
 H41 #17     HC     H42 #18     HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    C10 #2    -0.150    O1 #3     -0.650    O2 #4     -0.650
 C1 #5      0.243    C2 #6     -0.167    C3 #7     -0.288    C4 #8      0.243
 C5 #9      0.028    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    H11 #14    0.000    H12 #15    0.000    H3 #16     0.150
 H41 #17    0.000    H42 #18    0.000    H6 #19     0.150    H7 #20     0.150
 H8 #21     0.150    H9 #22     0.150    H10 #23    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C10 #2     0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H11 #14    0.000    H12 #15    0.000    H3 #16     0.000
 H41 #17    0.000    H42 #18    0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     64.52122
 
 Bond Stretching          2.00595
 Angle Bending            3.15748
 Out-of-Plane Bending     0.00701
 Stretch-Bend             0.07253
 Bond Torsion
     Rotatable Bonds      3.22588
     Ring Bonds          -0.14422
     Total Torsion        3.08166
 Nonbonded
     vdW Repulsion       38.27429
     vdW Attraction     -19.90317
     Net vdW             18.37112
 Electrostatic           37.82546
 
     RMS gradient =  1.79E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      O2 #4         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      C1 #5         18    1     0      1.789    1.772    0.017     0.063     3.258
 S1 #1      C4 #8         18    1     0      1.786    1.772    0.014     0.047     3.258
 C10 #2     C5 #9         37   37     0      1.403    1.374    0.029     0.314     5.573
 C10 #2     C9 #13        37   37     0      1.399    1.374    0.025     0.231     5.573
 C10 #2     H10 #23       37    5     0      1.087    1.084    0.003     0.003     5.306
 C1 #5      C2 #6          1    2     0      1.504    1.482    0.022     0.153     4.539
 C1 #5      H11 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #5      H12 #15        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      C3 #7          2    2     0      1.344    1.333    0.011     0.088     9.505
 C2 #6      C5 #9          2   37     1      1.475    1.449    0.026     0.229     5.007
 C3 #7      C4 #8          2    1     0      1.495    1.482    0.013     0.055     4.539
 C3 #7      H3 #16         2    5     0      1.084    1.083    0.001     0.001     5.170
 C4 #8      H41 #17        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C4 #8      H42 #18        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #9      C6 #10        37   37     0      1.404    1.374    0.030     0.341     5.573
 C6 #10     C7 #11        37   37     0      1.398    1.374    0.024     0.222     5.573
 C6 #10     H6 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #11     C8 #12        37   37     0      1.391    1.374    0.017     0.119     5.573
 C7 #11     H7 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #12     C9 #13        37   37     0      1.392    1.374    0.018     0.122     5.573
 C8 #12     H8 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #13     H9 #22        37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     2.0059


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.264    120.924      0.340      0.004      1.569
 O1   S1 #1      C1    32   18    1    0     108.788    107.066      1.722      0.093      1.446
 O1   S1 #1      C4    32   18    1    0     108.654    107.066      1.588      0.079      1.446
 O2   S1 #1      C1    32   18    1    0     108.781    107.066      1.715      0.092      1.446
 O2   S1 #1      C4    32   18    1    0     108.724    107.066      1.658      0.086      1.446
 C1   S1 #1      C4     1   18    1    0      98.162    101.166     -3.004      0.248      1.230
 C5   C10 #2     C9    37   37   37    0     120.951    119.977      0.974      0.014      0.669
 C5   C10 #2     H10   37   37    5    0     121.194    120.571      0.623      0.005      0.563
 C9   C10 #2     H10   37   37    5    0     117.847    120.571     -2.724      0.093      0.563
 S1   C1 #5      C2    18    1    2    0     103.982    105.110     -1.128      0.033      1.188
 S1   C1 #5      H11   18    1    5    0     108.587    106.855      1.732      0.043      0.663
 S1   C1 #5      H12   18    1    5    0     107.896    106.855      1.041      0.016      0.663
 C2   C1 #5      H11    2    1    5    0     112.205    110.292      1.913      0.050      0.632
 C2   C1 #5      H12    2    1    5    0     112.569    110.292      2.277      0.071      0.632
 H11  C1 #5      H12    5    1    5    0     111.188    108.836      2.352      0.062      0.516
 C1   C2 #6      C3     1    2    2    0     116.368    122.141     -5.773      0.511      0.672
 C1   C2 #6      C5     1    2   37    1     119.902    116.064      3.838      0.227      0.721
 C3   C2 #6      C5     2    2   37    1     123.724    117.508      6.216      0.485      0.598
 C2   C3 #7      C4     2    2    1    0     117.426    122.141     -4.715      0.338      0.672
 C2   C3 #7      H3     2    2    5    0     123.539    121.004      2.535      0.074      0.535
 C4   C3 #7      H3     1    2    5    0     119.032    120.108     -1.076      0.011      0.446
 S1   C4 #8      C3    18    1    2    0     103.884    105.110     -1.226      0.039      1.188
 S1   C4 #8      H41   18    1    5    0     109.148    106.855      2.293      0.075      0.663
 S1   C4 #8      H42   18    1    5    0     109.260    106.855      2.405      0.083      0.663
 C3   C4 #8      H41    2    1    5    0     111.692    110.292      1.400      0.027      0.632
 C3   C4 #8      H42    2    1    5    0     111.501    110.292      1.209      0.020      0.632
 H41  C4 #8      H42    5    1    5    0     111.073    108.836      2.237      0.056      0.516
 C10  C5 #9      C2    37   37    2    1     121.015    119.695      1.320      0.027      0.712
 C10  C5 #9      C6    37   37   37    0     118.036    119.977     -1.941      0.056      0.669
 C2   C5 #9      C6     2   37   37    1     120.930    119.695      1.235      0.024      0.712
 C5   C6 #10     C7    37   37   37    0     121.037    119.977      1.060      0.016      0.669
 C5   C6 #10     H6    37   37    5    0     120.800    120.571      0.229      0.001      0.563
 C7   C6 #10     H6    37   37    5    0     118.155    120.571     -2.416      0.073      0.563
 C6   C7 #11     C8    37   37   37    0     120.080    119.977      0.103      0.000      0.669
 C6   C7 #11     H7    37   37    5    0     119.929    120.571     -0.642      0.005      0.563
 C8   C7 #11     H7    37   37    5    0     119.991    120.571     -0.580      0.004      0.563
 C7   C8 #12     C9    37   37   37    0     119.725    119.977     -0.252      0.001      0.669
 C7   C8 #12     H8    37   37    5    0     120.135    120.571     -0.436      0.002      0.563
 C9   C8 #12     H8    37   37    5    0     120.139    120.571     -0.432      0.002      0.563
 C10  C9 #13     C8    37   37   37    0     120.167    119.977      0.190      0.001      0.669
 C10  C9 #13     H9    37   37    5    0     119.912    120.571     -0.659      0.005      0.563
 C8   C9 #13     H9    37   37    5    0     119.921    120.571     -0.650      0.005      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.1575


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.264      0.340      0.001      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     121.264      0.340      0.001      0.000      0.404
 O1   S1 #1      C1    32   18    1    0     108.788      1.722      0.001      0.002      0.390
 C1   S1 #1      O1     1   18   32    0     108.788      1.722      0.017     -0.007     -0.091
 O1   S1 #1      C4    32   18    1    0     108.654      1.588      0.001      0.002      0.390
 C4   S1 #1      O1     1   18   32    0     108.654      1.588      0.014     -0.005     -0.091
 O2   S1 #1      C1    32   18    1    0     108.781      1.715      0.001      0.002      0.390
 C1   S1 #1      O2     1   18   32    0     108.781      1.715      0.017     -0.007     -0.091
 O2   S1 #1      C4    32   18    1    0     108.724      1.658      0.001      0.002      0.390
 C4   S1 #1      O2     1   18   32    0     108.724      1.658      0.014     -0.005     -0.091
 C1   S1 #1      C4     1   18    1    0      98.162     -3.004      0.017     -0.003      0.023
 C4   S1 #1      C1     1   18    1    0      98.162     -3.004      0.014     -0.002      0.023
 C5   C10 #2     C9    37   37   37    0     120.951      0.974      0.029     -0.029     -0.411
 C9   C10 #2     C5    37   37   37    0     120.951      0.974      0.025     -0.025     -0.411
 C5   C10 #2     H10   37   37    5    0     121.194      0.623      0.029      0.011      0.250
 H10  C10 #2     C5     5   37   37    0     121.194      0.623      0.003      0.001      0.279
 C9   C10 #2     H10   37   37    5    0     117.847     -2.724      0.025     -0.042      0.250
 H10  C10 #2     C9     5   37   37    0     117.847     -2.724      0.003     -0.006      0.279
 S1   C1 #5      C2    18    1    2    0     103.982     -1.128      0.017     -0.024      0.500
 C2   C1 #5      S1     2    1   18    0     103.982     -1.128      0.022     -0.019      0.300
 S1   C1 #5      H11   18    1    5    0     108.587      1.732      0.017      0.016      0.218
 H11  C1 #5      S1     5    1   18    0     108.587      1.732      0.000      0.000      0.121
 S1   C1 #5      H12   18    1    5    0     107.896      1.041      0.017      0.009      0.218
 H12  C1 #5      S1     5    1   18    0     107.896      1.041      0.000      0.000      0.121
 C2   C1 #5      H11    2    1    5    0     112.205      1.913      0.022      0.025      0.234
 H11  C1 #5      C2     5    1    2    0     112.205      1.913      0.000      0.000      0.088
 C2   C1 #5      H12    2    1    5    0     112.569      2.277      0.022      0.030      0.234
 H12  C1 #5      C2     5    1    2    0     112.569      2.277      0.000      0.000      0.088
 H11  C1 #5      H12    5    1    5    0     111.188      2.352      0.000      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     111.188      2.352      0.000      0.000      0.115
 C1   C2 #6      C3     1    2    2    0     116.368     -5.773      0.022     -0.065      0.203
 C3   C2 #6      C1     2    2    1    0     116.368     -5.773      0.011     -0.034      0.207
 C1   C2 #6      C5     1    2   37    2     119.902      3.838      0.022      0.052      0.246
 C5   C2 #6      C1    37    2    1    2     119.902      3.838      0.026      0.065      0.260
 C3   C2 #6      C5     2    2   37    2     123.724      6.216      0.011      0.026      0.143
 C5   C2 #6      C3    37    2    2    2     123.724      6.216      0.026      0.069      0.172
 C2   C3 #7      C4     2    2    1    0     117.426     -4.715      0.011     -0.028      0.207
 C4   C3 #7      C2     1    2    2    0     117.426     -4.715      0.013     -0.032      0.203
 C2   C3 #7      H3     2    2    5    0     123.539      2.535      0.011      0.015      0.207
 H3   C3 #7      C2     5    2    2    0     123.539      2.535      0.001      0.001      0.157
 C4   C3 #7      H3     1    2    5    0     119.032     -1.076      0.013     -0.008      0.215
 H3   C3 #7      C4     5    2    1    0     119.032     -1.076      0.001      0.000      0.128
 S1   C4 #8      C3    18    1    2    0     103.884     -1.226      0.014     -0.022      0.500
 C3   C4 #8      S1     2    1   18    0     103.884     -1.226      0.013     -0.012      0.300
 S1   C4 #8      H41   18    1    5    0     109.148      2.293      0.014      0.018      0.218
 H41  C4 #8      S1     5    1   18    0     109.148      2.293     -0.001     -0.001      0.121
 S1   C4 #8      H42   18    1    5    0     109.260      2.405      0.014      0.019      0.218
 H42  C4 #8      S1     5    1   18    0     109.260      2.405     -0.001     -0.001      0.121
 C3   C4 #8      H41    2    1    5    0     111.692      1.400      0.013      0.011      0.234
 H41  C4 #8      C3     5    1    2    0     111.692      1.400     -0.001      0.000      0.088
 C3   C4 #8      H42    2    1    5    0     111.501      1.209      0.013      0.009      0.234
 H42  C4 #8      C3     5    1    2    0     111.501      1.209     -0.001      0.000      0.088
 H41  C4 #8      H42    5    1    5    0     111.073      2.237     -0.001     -0.001      0.115
 H42  C4 #8      H41    5    1    5    0     111.073      2.237     -0.001     -0.001      0.115
 C10  C5 #9      C2    37   37    2    1     121.015      1.320      0.029      0.022      0.235
 C2   C5 #9      C10    2   37   37    1     121.015      1.320      0.026      0.028      0.321
 C10  C5 #9      C6    37   37   37    0     118.036     -1.941      0.029      0.058     -0.411
 C6   C5 #9      C10   37   37   37    0     118.036     -1.941      0.030      0.060     -0.411
 C2   C5 #9      C6     2   37   37    1     120.930      1.235      0.026      0.026      0.321
 C6   C5 #9      C2    37   37    2    1     120.930      1.235      0.030      0.022      0.235
 C5   C6 #10     C7    37   37   37    0     121.037      1.060      0.030     -0.033     -0.411
 C7   C6 #10     C5    37   37   37    0     121.037      1.060      0.024     -0.026     -0.411
 C5   C6 #10     H6    37   37    5    0     120.800      0.229      0.030      0.004      0.250
 H6   C6 #10     C5     5   37   37    0     120.800      0.229      0.004      0.001      0.279
 C7   C6 #10     H6    37   37    5    0     118.155     -2.416      0.024     -0.037      0.250
 H6   C6 #10     C7     5   37   37    0     118.155     -2.416      0.004     -0.006      0.279
 C6   C7 #11     C8    37   37   37    0     120.080      0.103      0.024     -0.003     -0.411
 C8   C7 #11     C6    37   37   37    0     120.080      0.103      0.017     -0.002     -0.411
 C6   C7 #11     H7    37   37    5    0     119.929     -0.642      0.024     -0.010      0.250
 H7   C7 #11     C6     5   37   37    0     119.929     -0.642      0.003     -0.001      0.279
 C8   C7 #11     H7    37   37    5    0     119.991     -0.580      0.017     -0.006      0.250
 H7   C7 #11     C8     5   37   37    0     119.991     -0.580      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     119.725     -0.252      0.017      0.005     -0.411
 C9   C8 #12     C7    37   37   37    0     119.725     -0.252      0.018      0.005     -0.411
 C7   C8 #12     H8    37   37    5    0     120.135     -0.436      0.017     -0.005      0.250
 H8   C8 #12     C7     5   37   37    0     120.135     -0.436      0.003     -0.001      0.279
 C9   C8 #12     H8    37   37    5    0     120.139     -0.432      0.018     -0.005      0.250
 H8   C8 #12     C9     5   37   37    0     120.139     -0.432      0.003     -0.001      0.279
 C10  C9 #13     C8    37   37   37    0     120.167      0.190      0.025     -0.005     -0.411
 C8   C9 #13     C10   37   37   37    0     120.167      0.190      0.018     -0.003     -0.411
 C10  C9 #13     H9    37   37    5    0     119.912     -0.659      0.025     -0.010      0.250
 H9   C9 #13     C10    5   37   37    0     119.912     -0.659      0.003     -0.002      0.279
 C8   C9 #13     H9    37   37    5    0     119.921     -0.650      0.018     -0.007      0.250
 H9   C9 #13     C8     5   37   37    0     119.921     -0.650      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0725


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C5   C10  C9   H10 #23       37 37 37  5        -0.930       0.000      0.015
 C5   C10  H10  C9 #13        37 37  5 37         0.933       0.000      0.015
 C9   C10  H10  C5 #9         37 37  5 37        -0.902       0.000      0.015
 C1   C2   C3   C5 #9          1  2  2 37        -0.733       0.000      0.032
 C1   C2   C5   C3 #7          1  2 37  2         0.758       0.000      0.032
 C3   C2   C5   C1 #5          2  2 37  1        -0.790       0.000      0.032
 C2   C3   C4   H3 #16         2  2  1  5        -0.534       0.000      0.013
 C2   C3   H3   C4 #8          2  2  5  1         0.568       0.000      0.013
 C4   C3   H3   C2 #6          1  2  5  2        -0.542       0.000      0.013
 C10  C5   C2   C6 #10        37 37  2 37         1.378       0.001      0.031
 C10  C5   C6   C2 #6         37 37 37  2        -1.338       0.001      0.031
 C2   C5   C6   C10 #2         2 37 37 37         1.377       0.001      0.031
 C5   C6   C7   H6 #19        37 37 37  5        -0.908       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37         0.906       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37        -0.883       0.000      0.015
 C6   C7   C8   H7 #20        37 37 37  5        -0.284       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37         0.284       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37        -0.284       0.000      0.015
 C7   C8   C9   H8 #21        37 37 37  5        -0.127       0.000      0.015
 C7   C8   H8   C9 #13        37 37  5 37         0.128       0.000      0.015
 C9   C8   H8   C7 #11        37 37  5 37        -0.128       0.000      0.015
 C10  C9   C8   H9 #22        37 37 37  5        -0.098       0.000      0.015
 C10  C9   H9   C8 #12        37 37  5 37         0.098       0.000      0.015
 C8   C9   H9   C10 #2        37 37  5 37        -0.098       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0070


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C2 #6      C3       18   1   2   2     5       3.516    -0.645   0.000   0.000  -0.650
 S1   C1 #5      C2 #6      C5       18   1   2  37     2    -177.330     0.000   0.000   0.000   0.000
 S1   C4 #8      C3 #7      C2       18   1   2   2     5      -1.877    -0.648   0.000   0.000  -0.650
 S1   C4 #8      C3 #7      H3       18   1   2   5     0     178.733     0.000   0.000   0.000   0.000
 C10  C5 #9      C2 #6      C1       37  37   2   1     1     -33.435     0.864   0.000   2.952  -0.079
 C10  C5 #9      C2 #6      C3       37  37   2   2     1     145.655     0.757   0.000   1.542   0.434
 C10  C5 #9      C6 #10     C7       37  37  37  37     0      -0.608     0.001   0.000   7.000   0.000
 C10  C5 #9      C6 #10     H6       37  37  37   5     0     178.334     0.006   0.000   7.000   0.000
 C10  C9 #13     C8 #12     C7       37  37  37  37     0      -0.077     0.000   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H8       37  37  37   5     0    -179.930     0.000   0.000   7.000   0.000
 O1   S1 #1      C1 #5      C2       32  18   1   2     0     109.018     0.092   0.000   0.000   0.100
 O1   S1 #1      C1 #5      H11      32  18   1   5     0     -10.628     0.379   0.000   0.585   0.388
 O1   S1 #1      C1 #5      H12      32  18   1   5     0    -131.245     0.686   0.000   0.585   0.388
 O1   S1 #1      C4 #8      C3       32  18   1   2     0    -109.651     0.093   0.000   0.000   0.100
 O1   S1 #1      C4 #8      H41      32  18   1   5     0       9.615     0.380   0.000   0.585   0.388
 O1   S1 #1      C4 #8      H42      32  18   1   5     0     131.251     0.686   0.000   0.585   0.388
 O2   S1 #1      C1 #5      C2       32  18   1   2     0    -116.979     0.099   0.000   0.000   0.100
 O2   S1 #1      C1 #5      H11      32  18   1   5     0     123.376     0.793   0.000   0.585   0.388
 O2   S1 #1      C1 #5      H12      32  18   1   5     0       2.759     0.387   0.000   0.585   0.388
 O2   S1 #1      C4 #8      C3       32  18   1   2     0     116.498     0.099   0.000   0.000   0.100
 O2   S1 #1      C4 #8      H41      32  18   1   5     0    -124.236     0.783   0.000   0.585   0.388
 O2   S1 #1      C4 #8      H42      32  18   1   5     0      -2.601     0.387   0.000   0.585   0.388
 C1   S1 #1      C4 #8      C3        1  18   1   2     5       3.417     0.111   0.000   0.000   0.112
 C1   S1 #1      C4 #8      H41       1  18   1   5     0     122.683     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #8      H42       1  18   1   5     0    -115.681     0.000   0.000   0.000   0.000
 C1   C2 #6      C3 #7      C4        1   2   2   1     5      -1.135     0.005   0.000  12.000   0.000
 C1   C2 #6      C3 #7      H3        1   2   2   5     0     178.225     0.012   0.000  12.000   0.000
 C1   C2 #6      C5 #9      C6        1   2  37  37     1     144.958     0.923   0.000   2.952  -0.079
 C2   C1 #5      S1 #1      C4        2   1  18   1     5      -3.943     0.111   0.000   0.000   0.112
 C2   C3 #7      C4 #8      H41       2   2   1   5     0    -119.391    -0.719   0.501  -0.410  -0.535
 C2   C3 #7      C4 #8      H42       2   2   1   5     0     115.677    -0.719   0.501  -0.410  -0.535
 C2   C5 #9      C10 #2     C9        2  37  37  37     0     179.108     0.002   0.000   7.000   0.000
 C2   C5 #9      C10 #2     H10       2  37  37   5     0      -1.980     0.008   0.000   7.000   0.000
 C2   C5 #9      C6 #10     C7        2  37  37  37     0    -179.048     0.002   0.000   7.000   0.000
 C2   C5 #9      C6 #10     H6        2  37  37   5     0      -0.105     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      H11       2   2   1   5     0     120.673    -0.715   0.501  -0.410  -0.535
 C3   C2 #6      C1 #5      H12       2   2   1   5     0    -112.998    -0.712   0.501  -0.410  -0.535
 C3   C2 #6      C5 #9      C6        2   2  37  37     1     -35.952     0.682   0.000   1.542   0.434
 C4   S1 #1      C1 #5      H11       1  18   1   5     0    -123.589     0.000   0.000   0.000   0.000
 C4   S1 #1      C1 #5      H12       1  18   1   5     0     115.794     0.000   0.000   0.000   0.000
 C4   C3 #7      C2 #6      C5        1   2   2  37     0     179.746     0.000   0.000  12.000   0.000
 C5   C10 #2     C9 #13     C8       37  37  37  37     0      -0.337     0.000   0.000   7.000   0.000
 C5   C10 #2     C9 #13     H9       37  37  37   5     0     179.550     0.000   0.000   7.000   0.000
 C5   C2 #6      C1 #5      H11      37   2   1   5     2     -60.173     0.000   0.000   0.000   0.000
 C5   C2 #6      C1 #5      H12      37   2   1   5     2      66.156     0.000   0.000   0.000   0.000
 C5   C2 #6      C3 #7      H3       37   2   2   5     0      -0.894     0.003   0.000  12.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.213     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H7       37  37  37   5     0     179.884     0.000   0.000   7.000   0.000
 C6   C5 #9      C10 #2     C9       37  37  37  37     0       0.670     0.001   0.000   7.000   0.000
 C6   C5 #9      C10 #2     H10      37  37  37   5     0     179.582     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.138     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H8       37  37  37   5     0     179.992     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H9       37  37  37   5     0    -179.964     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H6       37  37  37   5     0    -178.757     0.003   0.000   7.000   0.000
 C8   C9 #13     C10 #2     H10      37  37  37   5     0    -179.285     0.001   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H7       37  37  37   5     0    -179.533     0.000   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H41       5   2   1   5     0      61.219    -0.562  -0.523  -0.228   0.208
 H3   C3 #7      C4 #8      H42       5   2   1   5     0     -63.713    -0.559  -0.523  -0.228   0.208
 H6   C6 #10     C7 #11     H7        5  37  37   5     0       0.915     0.002   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0       0.320     0.000   0.000   7.000   0.000
 H8   C8 #12     C9 #13     H9        5  37  37   5     0       0.183     0.000   0.000   7.000   0.000
 H9   C9 #13     C10 #2     H10       5  37  37   5     0       0.602     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.0817


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.422    18.371    38.274   -19.903    37.825     3.226

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C10 #2     S1 #1       4.729   -0.084    0.021   -0.104  -11.358  4.100  0.133 
 C1 #5      C10 #2      3.036    1.130    2.024   -0.894   -2.947  4.075  0.067 
 C2 #6      O1 #3       3.491    0.012    0.303   -0.290    7.617  3.955  0.064 
 C2 #6      O2 #4       3.563   -0.018    0.236   -0.254    7.464  3.955  0.064 
 C3 #7      C10 #2      3.686    0.021    0.335   -0.314    2.882  4.193  0.068 
 C3 #7      O1 #3       3.485    0.015    0.308   -0.293   13.197  3.955  0.064 
 C3 #7      O2 #4       3.549   -0.012    0.249   -0.261   12.965  3.955  0.064 
 C5 #9      S1 #1       4.027   -0.132    0.168   -0.300    1.890  4.100  0.133 
 C5 #9      C4 #8       3.828   -0.054    0.146   -0.200    0.444  4.075  0.067 
 C6 #10     C1 #5       3.795   -0.049    0.163   -0.212   -2.365  4.075  0.067 
 C6 #10     C3 #7       3.030    1.675    2.782   -1.108    3.496  4.193  0.068 
 C6 #10     C4 #8       4.484   -0.052    0.019   -0.071   -2.674  4.075  0.067 
 C7 #11     C10 #2      2.785    4.103    5.998   -1.895    1.977  4.193  0.068 
 C7 #11     C2 #6       3.792   -0.023    0.238   -0.261    1.620  4.193  0.068 
 C7 #11     C3 #7       4.404   -0.062    0.036   -0.098    3.223  4.193  0.068 
 C8 #12     C2 #6       4.294   -0.066    0.050   -0.116    1.910  4.193  0.068 
 C8 #12     C5 #9       2.819    3.634    5.385   -1.752   -0.370  4.193  0.068 
 C9 #13     C1 #5       4.403   -0.056    0.024   -0.080   -2.722  4.075  0.067 
 C9 #13     C2 #6       3.791   -0.023    0.238   -0.261    1.620  4.193  0.068 
 C9 #13     C6 #10      2.782    4.134    6.039   -1.905    1.978  4.193  0.068 
 H11 #14    C10 #2      3.253    0.029    0.162   -0.133    0.000  3.793  0.025 
 H11 #14    O1 #3       2.636    0.293    0.631   -0.338    0.000  3.368  0.034 
 H11 #14    O2 #4       3.363   -0.034    0.035   -0.070    0.000  3.368  0.034 
 H11 #14    C3 #7       3.169    0.061    0.219   -0.158    0.000  3.793  0.025 
 H11 #14    C4 #8       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H11 #14    C5 #9       2.899    0.296    0.576   -0.280    0.000  3.793  0.025 
 H11 #14    C6 #10      3.977   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H12 #15    C10 #2      2.946    0.235    0.488   -0.253    0.000  3.793  0.025 
 H12 #15    O1 #3       3.401   -0.034    0.030   -0.065    0.000  3.368  0.034 
 H12 #15    O2 #4       2.614    0.333    0.690   -0.357    0.000  3.368  0.034 
 H12 #15    C3 #7       3.126    0.083    0.256   -0.173    0.000  3.793  0.025 
 H12 #15    C4 #8       3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H12 #15    C5 #9       2.946    0.235    0.488   -0.253    0.000  3.793  0.025 
 H3 #16     S1 #1       3.633   -0.054    0.056   -0.110   11.053  3.643  0.054 
 H3 #16     C10 #2      4.061   -0.021    0.010   -0.031   -1.817  3.793  0.025 
 H3 #16     C1 #5       3.448   -0.026    0.048   -0.074    2.599  3.599  0.028 
 H3 #16     C5 #9       2.781    0.509    0.875   -0.366    0.375  3.793  0.025 
 H3 #16     C6 #10      2.863    0.351    0.655   -0.304   -2.565  3.793  0.025 
 H41 #17    O1 #3       2.639    0.288    0.623   -0.335    0.000  3.368  0.034 
 H41 #17    O2 #4       3.371   -0.034    0.034   -0.069    0.000  3.368  0.034 
 H41 #17    C1 #5       3.453   -0.026    0.047   -0.074    0.000  3.599  0.028 
 H41 #17    C2 #6       3.159    0.066    0.227   -0.161    0.000  3.793  0.025 
 H41 #17    H3 #16      2.623    0.004    0.100   -0.097    0.000  2.970  0.022 
 H42 #18    O1 #3       3.411   -0.034    0.029   -0.063    0.000  3.368  0.034 
 H42 #18    O2 #4       2.635    0.294    0.632   -0.338    0.000  3.368  0.034 
 H42 #18    C1 #5       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H42 #18    C2 #6       3.135    0.078    0.247   -0.169    0.000  3.793  0.025 
 H42 #18    H3 #16      2.635    0.001    0.095   -0.094    0.000  2.970  0.022 
 H6 #19     C10 #2      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #19     C2 #6       2.739    0.612    1.015   -0.403   -2.232  3.793  0.025 
 H6 #19     C3 #7       2.812    0.444    0.785   -0.341   -5.016  3.793  0.025 
 H6 #19     C8 #12      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H6 #19     C9 #13      3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H6 #19     H3 #16      2.413    0.097    0.263   -0.166    3.034  2.970  0.022 
 H7 #20     C10 #2      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H7 #20     C5 #9       3.421   -0.007    0.089   -0.096    0.306  3.793  0.025 
 H7 #20     C9 #13      3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H7 #20     H6 #19      2.454    0.069    0.218   -0.149    2.238  2.970  0.022 
 H8 #21     C10 #2      3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #21     C5 #9       3.906   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H8 #21     C6 #10      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #21     H7 #20      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H9 #22     C5 #9       3.419   -0.007    0.090   -0.097    0.306  3.793  0.025 
 H9 #22     C6 #10      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H9 #22     C7 #11      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H9 #22     H8 #21      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #23    C1 #5       2.771    0.304    0.610   -0.306    4.298  3.599  0.028 
 H10 #23    C2 #6       2.746    0.593    0.989   -0.396   -2.226  3.793  0.025 
 H10 #23    C3 #7       3.979   -0.023    0.013   -0.036   -3.563  3.793  0.025 
 H10 #23    C6 #10      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #23    C7 #11      3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H10 #23    C8 #12      3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H10 #23    H11 #14     3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #23    H12 #15     2.317    0.192    0.408   -0.216    0.000  2.970  0.022 
 H10 #23    H9 #22      2.449    0.072    0.223   -0.151    2.243  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CAFORM07
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1        41    O3 #2        32    O4 #3        32    H2 #4         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       CO2M   O3 #2       O2CM   O4 #3       O2CM   H2 #4       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      1.020    O3 #2     -0.900    O4 #3     -0.900    H2 #4     -0.220
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    O3 #2     -0.500    O4 #3     -0.500    H2 #4      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.01281
 
 Bond Stretching          0.00295
 Angle Bending            0.01574
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00588
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  7.71E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      O3 #2         41   32     0      1.260    1.261   -0.001     0.001     9.756
 C2 #1      O4 #3         41   32     0      1.260    1.261   -0.001     0.001     9.756
 C2 #1      H2 #4         41    5     0      1.142    1.144   -0.002     0.001     3.256

      TOTAL BOND STRAIN ENERGY =     0.0029


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O3   C2 #1      O4    32   41   32    0     131.019    130.600      0.419      0.005      1.181
 O3   C2 #1      H2    32   41    5    0     114.491    113.960      0.531      0.006      0.912
 O4   C2 #1      H2    32   41    5    0     114.491    113.960      0.531      0.006      0.912

     TOTAL ANGLE STRAIN ENERGY =     0.0157


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O3   C2 #1      O4    32   41   32    0     131.019      0.419     -0.001     -0.001      0.652
 O4   C2 #1      O3    32   41   32    0     131.019      0.419     -0.001     -0.001      0.652
 O3   C2 #1      H2    32   41    5    0     114.491      0.531     -0.001     -0.001      0.852
 H2   C2 #1      O3     5   41   32    0     114.491      0.531     -0.002     -0.001      0.276
 O4   C2 #1      H2    32   41    5    0     114.491      0.531     -0.001     -0.001      0.852
 H2   C2 #1      O4     5   41   32    0     114.491      0.531     -0.002     -0.001      0.276

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0059


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   C2   O4   H2 #4         32 41 32  5         0.000       0.000      0.158
 O3   C2   H2   O4 #3         32 41  5 32         0.000       0.000      0.158
 O4   C2   H2   O3 #2         32 41  5 32         0.000       0.000      0.158

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CAGREH10

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    O1 #3         6    O2 #4         6
 O3 #5        32    O4 #6        32    O5 #7        32    O6 #8        32
 N1 #9         9    C1 #10        3    C2 #11       37    C3 #12       37
 C4 #13       37    C5 #14       37    C6 #15       37    C7 #16       37
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO4    S2 #2       SO3    O1 #3       OSO3   O2 #4       OSO3
 O3 #5       O2S    O4 #6       O2S    O5 #7       O2S    O6 #8       O2S 
 N1 #9       N=C    C1 #10      C=N    C2 #11      CB     C3 #12      CB  
 C4 #13      CB     C5 #14      CB     C6 #15      CB     C7 #16      CB  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.667    S2 #2      1.672    O1 #3     -0.334    O2 #4     -0.367
 O3 #5     -0.650    O4 #6     -0.650    O5 #7     -0.650    O6 #8     -0.650
 N1 #9     -0.638    C1 #10     0.514    C2 #11     0.086    C3 #12    -0.150
 C4 #13    -0.150    C5 #14    -0.150    C6 #15    -0.150    C7 #16    -0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    O5 #7      0.000    O6 #8      0.000
 N1 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -259.51340
 
 Bond Stretching          3.29439
 Angle Bending            6.48107
 Out-of-Plane Bending     0.00494
 Stretch-Bend             0.57974
 Bond Torsion
     Rotatable Bonds      0.00180
     Ring Bonds           3.57584
     Total Torsion        3.57765
 Nonbonded
     vdW Repulsion       46.30737
     vdW Attraction     -24.02829
     Net vdW             22.27907
 Electrostatic         -295.73026
 
     RMS gradient =  2.74E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18    6     0      1.614    1.630   -0.016     0.104     5.326
 S1 #1      O2 #4         18    6     0      1.591    1.630   -0.039     0.630     5.326
 S1 #1      O3 #5         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      O4 #6         18   32     0      1.447    1.450   -0.003     0.008    10.748
 S2 #2      O2 #4         18    6     0      1.590    1.630   -0.040     0.678     5.326
 S2 #2      O5 #7         18   32     0      1.447    1.450   -0.003     0.008    10.748
 S2 #2      O6 #8         18   32     0      1.445    1.450   -0.005     0.017    10.748
 S2 #2      N1 #9         18    9     0      1.608    1.626   -0.018     0.113     4.465
 O1 #3      C1 #10         6    3     0      1.336    1.355   -0.019     0.164     5.801
 N1 #9      C1 #10         9    3     0      1.284    1.290   -0.006     0.024    10.077
 C1 #10     C2 #11         3   37     1      1.483    1.457    0.026     0.214     4.488
 C2 #11     C3 #12        37   37     0      1.402    1.374    0.028     0.303     5.573
 C2 #11     C7 #16        37   37     0      1.402    1.374    0.028     0.305     5.573
 C3 #12     C4 #13        37   37     0      1.397    1.374    0.023     0.195     5.573
 C3 #12     H3 #17        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #13     C5 #14        37   37     0      1.393    1.374    0.019     0.145     5.573
 C4 #13     H4 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #14     C6 #15        37   37     0      1.394    1.374    0.020     0.151     5.573
 C5 #14     H5 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #15     C7 #16        37   37     0      1.397    1.374    0.023     0.207     5.573
 C6 #15     H6 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #16     H7 #21        37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     3.2944


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18    6    0     104.534    103.052      1.482      0.092      1.922
 O1   S1 #1      O3     6   18   32    0     106.655    108.063     -1.408      0.081      1.837
 O1   S1 #1      O4     6   18   32    0     108.315    108.063      0.252      0.003      1.837
 O2   S1 #1      O3     6   18   32    0     107.232    108.063     -0.831      0.028      1.837
 O2   S1 #1      O4     6   18   32    0     109.037    108.063      0.974      0.038      1.837
 O3   S1 #1      O4    32   18   32    0     120.008    120.924     -0.916      0.029      1.569
 O2   S2 #2      O5     6   18   32    0     107.519    108.063     -0.544      0.012      1.837
 O2   S2 #2      O6     6   18   32    0     109.152    108.063      1.089      0.047      1.837
 O2   S2 #2      N1     6   18    9    0      99.520     97.446      2.074      0.178      1.916
 O5   S2 #2      O6    32   18   32    0     120.766    120.924     -0.158      0.001      1.569
 O5   S2 #2      N1    32   18    9    0     108.612    109.945     -1.333      0.062      1.583
 O6   S2 #2      N1    32   18    9    0     109.176    109.945     -0.769      0.021      1.583
 S1   O1 #3      C1    18    6    3    0     121.835    121.468      0.367      0.004      1.274
 S1   O2 #4      S2    18    6   18    0     118.390    125.242     -6.852      1.438      1.334
 S2   N1 #9      C1    18    9    3    0     119.718    114.743      4.975      0.631      1.205
 O1   C1 #10     N1     6    3    9    0     125.068    119.478      5.590      0.839      1.275
 O1   C1 #10     C2     6    3   37    1     111.622    102.881      8.741      1.271      0.808
 N1   C1 #10     C2     9    3   37    1     123.304    119.569      3.735      0.297      0.997
 C1   C2 #11     C3     3   37   37    1     118.781    114.475      4.306      0.315      0.798
 C1   C2 #11     C7     3   37   37    1     121.957    114.475      7.482      0.928      0.798
 C3   C2 #11     C7    37   37   37    0     119.261    119.977     -0.716      0.008      0.669
 C2   C3 #12     C4    37   37   37    0     120.331    119.977      0.354      0.002      0.669
 C2   C3 #12     H3    37   37    5    0     120.949    120.571      0.378      0.002      0.563
 C4   C3 #12     H3    37   37    5    0     118.720    120.571     -1.851      0.043      0.563
 C3   C4 #13     C5    37   37   37    0     120.049    119.977      0.072      0.000      0.669
 C3   C4 #13     H4    37   37    5    0     119.988    120.571     -0.583      0.004      0.563
 C5   C4 #13     H4    37   37    5    0     119.963    120.571     -0.608      0.005      0.563
 C4   C5 #14     C6    37   37   37    0     120.025    119.977      0.048      0.000      0.669
 C4   C5 #14     H5    37   37    5    0     119.975    120.571     -0.596      0.004      0.563
 C6   C5 #14     H5    37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C5   C6 #15     C7    37   37   37    0     120.162    119.977      0.185      0.001      0.669
 C5   C6 #15     H6    37   37    5    0     119.835    120.571     -0.736      0.007      0.563
 C7   C6 #15     H6    37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C2   C7 #16     C6    37   37   37    0     120.172    119.977      0.195      0.001      0.669
 C2   C7 #16     H7    37   37    5    0     121.625    120.571      1.054      0.014      0.563
 C6   C7 #16     H7    37   37    5    0     118.203    120.571     -2.368      0.070      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.4811


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18    6    0     104.534      1.482     -0.016     -0.005      0.088
 O2   S1 #1      O1     6   18    6    0     104.534      1.482     -0.039     -0.013      0.088
 O1   S1 #1      O3     6   18   32    0     106.655     -1.408     -0.016      0.007      0.123
 O3   S1 #1      O1    32   18    6    0     106.655     -1.408      0.000      0.000      0.369
 O1   S1 #1      O4     6   18   32    0     108.315      0.252     -0.016     -0.001      0.123
 O4   S1 #1      O1    32   18    6    0     108.315      0.252     -0.003     -0.001      0.369
 O2   S1 #1      O3     6   18   32    0     107.232     -0.831     -0.039      0.010      0.123
 O3   S1 #1      O2    32   18    6    0     107.232     -0.831      0.000      0.000      0.369
 O2   S1 #1      O4     6   18   32    0     109.037      0.974     -0.039     -0.012      0.123
 O4   S1 #1      O2    32   18    6    0     109.037      0.974     -0.003     -0.003      0.369
 O3   S1 #1      O4    32   18   32    0     120.008     -0.916      0.000      0.000      0.404
 O4   S1 #1      O3    32   18   32    0     120.008     -0.916     -0.003      0.003      0.404
 O2   S2 #2      O5     6   18   32    0     107.519     -0.544     -0.040      0.007      0.123
 O5   S2 #2      O2    32   18    6    0     107.519     -0.544     -0.003      0.002      0.369
 O2   S2 #2      O6     6   18   32    0     109.152      1.089     -0.040     -0.014      0.123
 O6   S2 #2      O2    32   18    6    0     109.152      1.089     -0.005     -0.005      0.369
 O2   S2 #2      N1     6   18    9    0      99.520      2.074     -0.040     -0.063      0.300
 N1   S2 #2      O2     9   18    6    0      99.520      2.074     -0.018     -0.029      0.300
 O5   S2 #2      O6    32   18   32    0     120.766     -0.158     -0.003      0.001      0.404
 O6   S2 #2      O5    32   18   32    0     120.766     -0.158     -0.005      0.001      0.404
 O5   S2 #2      N1    32   18    9    0     108.612     -1.333     -0.003      0.003      0.300
 N1   S2 #2      O5     9   18   32    0     108.612     -1.333     -0.018      0.018      0.300
 O6   S2 #2      N1    32   18    9    0     109.176     -0.769     -0.005      0.003      0.300
 N1   S2 #2      O6     9   18   32    0     109.176     -0.769     -0.018      0.011      0.300
 S1   O1 #3      C1    18    6    3    0     121.835      0.367     -0.016     -0.007      0.500
 C1   O1 #3      S1     3    6   18    0     121.835      0.367     -0.019     -0.005      0.300
 S1   O2 #4      S2    18    6   18    0     118.390     -6.852     -0.039      0.335      0.500
 S2   O2 #4      S1    18    6   18    0     118.390     -6.852     -0.040      0.348      0.500
 S2   N1 #9      C1    18    9    3    0     119.718      4.975     -0.018     -0.115      0.500
 C1   N1 #9      S2     3    9   18    0     119.718      4.975     -0.006     -0.021      0.300
 O1   C1 #10     N1     6    3    9    0     125.068      5.590     -0.019     -0.082      0.300
 N1   C1 #10     O1     9    3    6    0     125.068      5.590     -0.006     -0.024      0.300
 O1   C1 #10     C2     6    3   37    2     111.622      8.741     -0.019     -0.149      0.350
 C2   C1 #10     O1    37    3    6    2     111.622      8.741      0.026      0.102      0.175
 N1   C1 #10     C2     9    3   37    2     123.304      3.735     -0.006     -0.016      0.300
 C2   C1 #10     N1    37    3    9    2     123.304      3.735      0.026      0.074      0.300
 C1   C2 #11     C3     3   37   37    1     118.781      4.306      0.026      0.051      0.179
 C3   C2 #11     C1    37   37    3    1     118.781      4.306      0.028      0.066      0.217
 C1   C2 #11     C7     3   37   37    1     121.957      7.482      0.026      0.089      0.179
 C7   C2 #11     C1    37   37    3    1     121.957      7.482      0.028      0.116      0.217
 C3   C2 #11     C7    37   37   37    0     119.261     -0.716      0.028      0.021     -0.411
 C7   C2 #11     C3    37   37   37    0     119.261     -0.716      0.028      0.021     -0.411
 C2   C3 #12     C4    37   37   37    0     120.331      0.354      0.028     -0.010     -0.411
 C4   C3 #12     C2    37   37   37    0     120.331      0.354      0.023     -0.008     -0.411
 C2   C3 #12     H3    37   37    5    0     120.949      0.378      0.028      0.007      0.250
 H3   C3 #12     C2     5   37   37    0     120.949      0.378      0.004      0.001      0.279
 C4   C3 #12     H3    37   37    5    0     118.720     -1.851      0.023     -0.026      0.250
 H3   C3 #12     C4     5   37   37    0     118.720     -1.851      0.004     -0.006      0.279
 C3   C4 #13     C5    37   37   37    0     120.049      0.072      0.023     -0.002     -0.411
 C5   C4 #13     C3    37   37   37    0     120.049      0.072      0.019     -0.001     -0.411
 C3   C4 #13     H4    37   37    5    0     119.988     -0.583      0.023     -0.008      0.250
 H4   C4 #13     C3     5   37   37    0     119.988     -0.583      0.004     -0.002      0.279
 C5   C4 #13     H4    37   37    5    0     119.963     -0.608      0.019     -0.007      0.250
 H4   C4 #13     C5     5   37   37    0     119.963     -0.608      0.004     -0.002      0.279
 C4   C5 #14     C6    37   37   37    0     120.025      0.048      0.019     -0.001     -0.411
 C6   C5 #14     C4    37   37   37    0     120.025      0.048      0.020     -0.001     -0.411
 C4   C5 #14     H5    37   37    5    0     119.975     -0.596      0.019     -0.007      0.250
 H5   C5 #14     C4     5   37   37    0     119.975     -0.596      0.004     -0.002      0.279
 C6   C5 #14     H5    37   37    5    0     120.000     -0.571      0.020     -0.007      0.250
 H5   C5 #14     C6     5   37   37    0     120.000     -0.571      0.004     -0.001      0.279
 C5   C6 #15     C7    37   37   37    0     120.162      0.185      0.020     -0.004     -0.411
 C7   C6 #15     C5    37   37   37    0     120.162      0.185      0.023     -0.004     -0.411
 C5   C6 #15     H6    37   37    5    0     119.835     -0.736      0.020     -0.009      0.250
 H6   C6 #15     C5     5   37   37    0     119.835     -0.736      0.004     -0.002      0.279
 C7   C6 #15     H6    37   37    5    0     120.003     -0.568      0.023     -0.008      0.250
 H6   C6 #15     C7     5   37   37    0     120.003     -0.568      0.004     -0.002      0.279
 C2   C7 #16     C6    37   37   37    0     120.172      0.195      0.028     -0.006     -0.411
 C6   C7 #16     C2    37   37   37    0     120.172      0.195      0.023     -0.005     -0.411
 C2   C7 #16     H7    37   37    5    0     121.625      1.054      0.028      0.019      0.250
 H7   C7 #16     C2     5   37   37    0     121.625      1.054      0.003      0.002      0.279
 C6   C7 #16     H7    37   37    5    0     118.203     -2.368      0.023     -0.035      0.250
 H7   C7 #16     C6     5   37   37    0     118.203     -2.368      0.003     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5797


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   C2 #11         6  3  9 37         0.795       0.002      0.130
 O1   C1   C2   N1 #9          6  3 37  9        -0.700       0.001      0.130
 N1   C1   C2   O1 #3          9  3 37  6         0.779       0.002      0.130
 C1   C2   C3   C7 #16         3 37 37 37         0.060       0.000      0.027
 C1   C2   C7   C3 #12         3 37 37 37        -0.062       0.000      0.027
 C3   C2   C7   C1 #10        37 37 37  3         0.060       0.000      0.027
 C2   C3   C4   H3 #17        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #13        37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #11        37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #18        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #14        37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #12        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #19        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #15        37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #13        37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #20        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #16        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #14        37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   H7 #21        37 37 37  5        -0.075       0.000      0.015
 C2   C7   H7   C6 #15        37 37  5 37         0.076       0.000      0.015
 C6   C7   H7   C2 #11        37 37  5 37        -0.074       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0049


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O1 #3      C1 #10     N1       18   6   3   9     0      27.745     1.192   0.000   5.500   0.000
 S1   O1 #3      C1 #10     C2       18   6   3  37     2    -151.400     1.260   0.000   5.500   0.000
 S1   O2 #4      S2 #2      O5       18   6  18  32     0     171.767     0.005   0.000   0.000   0.100
 S1   O2 #4      S2 #2      O6       18   6  18  32     0     -55.586     0.001   0.000   0.000   0.100
 S1   O2 #4      S2 #2      N1       18   6  18   9     0      58.670     0.000   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O1       18   6  18   6     0     -31.535     0.046   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O3       18   6  18  32     0    -144.514     0.064   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O4       18   6  18  32     0      84.115     0.035   0.000   0.000   0.100
 S2   N1 #9      C1 #10     O1       18   9   3   6     0       9.101     0.400   0.000  16.000   0.000
 S2   N1 #9      C1 #10     C2       18   9   3  37     0    -171.851     0.322   0.000  16.000   0.000
 O1   C1 #10     C2 #11     C3        6   3  37  37     1     178.745     0.001   0.000   1.743   0.000
 O1   C1 #10     C2 #11     C7        6   3  37  37     1      -1.184     0.001   0.000   1.743   0.000
 O2   S1 #1      O1 #3      C1        6  18   6   3     0     -14.634     0.086   0.000   0.000   0.100
 O2   S2 #2      N1 #9      C1        6  18   9   3     0     -48.334     0.000   0.000   0.000   0.000
 O3   S1 #1      O1 #3      C1       32  18   6   3     0      98.756     0.072   0.000   0.000   0.100
 O4   S1 #1      O1 #3      C1       32  18   6   3     0    -130.786     0.092   0.000   0.000   0.100
 O5   S2 #2      N1 #9      C1       32  18   9   3     0    -160.578     0.000   0.000   0.000   0.000
 O6   S2 #2      N1 #9      C1       32  18   9   3     0      65.903     0.000   0.000   0.000   0.000
 N1   C1 #10     C2 #11     C3        9   3  37  37     1      -0.417     0.000   0.000   2.500   0.000
 N1   C1 #10     C2 #11     C7        9   3  37  37     1     179.653     0.000   0.000   2.500   0.000
 C1   C2 #11     C3 #12     C4        3  37  37  37     0    -179.881     0.000   0.000   7.000   0.000
 C1   C2 #11     C3 #12     H3        3  37  37   5     0       0.148     0.000   0.000   7.000   0.000
 C1   C2 #11     C7 #16     C6        3  37  37  37     0     179.876     0.000   0.000   7.000   0.000
 C1   C2 #11     C7 #16     H7        3  37  37   5     0      -0.212     0.000   0.000   7.000   0.000
 C2   C3 #12     C4 #13     C5       37  37  37  37     0      -0.009     0.000   0.000   7.000   0.000
 C2   C3 #12     C4 #13     H4       37  37  37   5     0    -179.980     0.000   0.000   7.000   0.000
 C2   C7 #16     C6 #15     C5       37  37  37  37     0       0.015     0.000   0.000   7.000   0.000
 C2   C7 #16     C6 #15     H6       37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 C3   C2 #11     C7 #16     C6       37  37  37  37     0      -0.054     0.000   0.000   7.000   0.000
 C3   C2 #11     C7 #16     H7       37  37  37   5     0     179.858     0.000   0.000   7.000   0.000
 C3   C4 #13     C5 #14     C6       37  37  37  37     0      -0.030     0.000   0.000   7.000   0.000
 C3   C4 #13     C5 #14     H5       37  37  37   5     0    -179.979     0.000   0.000   7.000   0.000
 C4   C3 #12     C2 #11     C7       37  37  37  37     0       0.050     0.000   0.000   7.000   0.000
 C4   C5 #14     C6 #15     C7       37  37  37  37     0       0.027     0.000   0.000   7.000   0.000
 C4   C5 #14     C6 #15     H6       37  37  37   5     0    -179.949     0.000   0.000   7.000   0.000
 C5   C4 #13     C3 #12     H3       37  37  37   5     0     179.963     0.000   0.000   7.000   0.000
 C5   C6 #15     C7 #16     H7       37  37  37   5     0    -179.899     0.000   0.000   7.000   0.000
 C6   C5 #14     C4 #13     H4       37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C7   C2 #11     C3 #12     H3       37  37  37   5     0    -179.920     0.000   0.000   7.000   0.000
 C7   C6 #15     C5 #14     H5       37  37  37   5     0     179.976     0.000   0.000   7.000   0.000
 H3   C3 #12     C4 #13     H4        5  37  37   5     0      -0.009     0.000   0.000   7.000   0.000
 H4   C4 #13     C5 #14     H5        5  37  37   5     0      -0.008     0.000   0.000   7.000   0.000
 H5   C5 #14     C6 #15     H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #15     C7 #16     H7        5  37  37   5     0       0.076     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.5776


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -273.449    22.279    46.307   -24.028  -295.730     0.002

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S2 #2       2.871    1.926    3.581   -1.655  -47.558  3.807  0.133 
 O3 #5      S2 #2       3.839   -0.135    0.132   -0.267  -69.590  3.830  0.136 
 O4 #6      S2 #2       3.373    0.034    0.654   -0.620  -79.053  3.830  0.136 
 O5 #7      S1 #1       3.927   -0.132    0.098   -0.230  -67.870  3.830  0.136 
 O6 #8      S1 #1       3.101    0.651    1.719   -1.068  -85.660  3.830  0.136 
 O6 #8      O1 #3       3.128    0.044    0.417   -0.373   22.665  3.590  0.076 
 O6 #8      O4 #6       3.134    0.061    0.451   -0.390   44.067  3.620  0.076 
 N1 #9      S1 #1       2.998    1.518    3.024   -1.505  -86.926  3.899  0.137 
 N1 #9      O3 #5       3.870   -0.069    0.042   -0.111   35.126  3.709  0.073 
 N1 #9      O4 #6       3.981   -0.063    0.029   -0.092   34.164  3.709  0.073 
 C1 #10     O2 #4       2.768    1.503    2.543   -1.040  -16.682  3.799  0.067 
 C1 #10     O3 #5       3.342    0.032    0.359   -0.327  -24.519  3.823  0.068 
 C1 #10     O4 #6       3.592   -0.055    0.150   -0.205  -22.841  3.823  0.068 
 C1 #10     O5 #7       3.651   -0.062    0.122   -0.184  -22.473  3.823  0.068 
 C1 #10     O6 #8       3.043    0.443    1.044   -0.601  -26.895  3.823  0.068 
 C2 #11     S1 #1       3.817   -0.097    0.328   -0.425    9.256  4.100  0.133 
 C2 #11     S2 #2       3.911   -0.121    0.242   -0.363    9.060  4.100  0.133 
 C2 #11     O2 #4       4.202   -0.055    0.027   -0.082   -2.473  3.936  0.063 
 C2 #11     O3 #5       4.277   -0.054    0.023   -0.077   -4.300  3.955  0.064 
 C2 #11     O6 #8       4.373   -0.049    0.017   -0.067   -4.207  3.955  0.064 
 C3 #12     S2 #2       4.468   -0.108    0.044   -0.152  -18.430  4.100  0.133 
 C3 #12     O1 #3       3.623   -0.038    0.177   -0.215    3.394  3.936  0.063 
 C3 #12     N1 #9       2.868    1.875    3.042   -1.167    8.168  4.015  0.066 
 C4 #13     N1 #9       4.264   -0.059    0.030   -0.089    7.366  4.015  0.066 
 C4 #13     C1 #10      3.774   -0.041    0.187   -0.228   -5.020  4.095  0.067 
 C5 #14     C1 #10      4.285   -0.062    0.037   -0.099   -5.903  4.095  0.067 
 C5 #14     C2 #11      2.802    3.856    5.677   -1.820   -1.129  4.193  0.068 
 C6 #15     O1 #3       4.116   -0.058    0.035   -0.094    3.990  3.936  0.063 
 C6 #15     C1 #10      3.799   -0.047    0.172   -0.218   -4.986  4.095  0.067 
 C6 #15     C3 #12      2.790    4.025    5.896   -1.872    1.973  4.193  0.068 
 C7 #16     S1 #1       4.225   -0.128    0.091   -0.219  -19.428  4.100  0.133 
 C7 #16     O1 #3       2.718    2.556    3.922   -1.366    4.503  3.936  0.063 
 C7 #16     O3 #5       4.468   -0.045    0.013   -0.058    7.166  3.955  0.064 
 C7 #16     N1 #9       3.703   -0.042    0.183   -0.225    6.351  4.015  0.066 
 C7 #16     C4 #13      2.793    3.984    5.843   -1.859    1.971  4.193  0.068 
 H3 #17     S2 #2       4.090   -0.039    0.012   -0.051   20.113  3.643  0.054 
 H3 #17     N1 #9       2.561    0.637    1.097   -0.460  -12.170  3.489  0.031 
 H3 #17     C1 #10      2.701    0.479    0.852   -0.374    6.977  3.633  0.027 
 H3 #17     C5 #14      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #17     C6 #15      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H3 #17     C7 #16      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H4 #18     C2 #11      3.413   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H4 #18     C6 #15      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #18     C7 #16      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H4 #18     H3 #17      2.463    0.063    0.209   -0.146    2.230  2.970  0.022 
 H5 #19     C2 #11      3.890   -0.024    0.018   -0.042    1.090  3.793  0.025 
 H5 #19     C3 #12      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #19     C7 #16      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #19     H4 #18      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #20     C2 #11      3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H6 #20     C3 #12      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #20     C4 #13      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H6 #20     H5 #19      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H7 #21     S1 #1       3.778   -0.052    0.034   -0.085   21.698  3.643  0.054 
 H7 #21     O1 #3       2.417    0.812    1.367   -0.555   -6.737  3.325  0.035 
 H7 #21     C1 #10      2.778    0.330    0.642   -0.313    6.788  3.633  0.027 
 H7 #21     C3 #12      3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H7 #21     C4 #13      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H7 #21     C5 #14      3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H7 #21     H6 #20      2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CALXES20
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        34    C1 #2         1    C2 #3         1    C3 #4         3
 O1 #5         7    N2 #6        10    C4 #7         1    C5 #8         3
 O2 #9         7    N3 #10       10    C6 #11        1    C7 #12       41
 O3 #13       32    O4 #14       32    H1 #15       36    H2 #16       36
 H3 #17       36    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22       28    H9 #23        5    H10 #24       5
 H11 #25      28    H12 #26       5    H13 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR+    C1 #2       CR     C2 #3       CR     C3 #4       C=ON
 O1 #5       O=CN   N2 #6       NC=O   C4 #7       CR     C5 #8       C=ON
 O2 #9       O=CN   N3 #10      NC=O   C6 #11      CR     C7 #12      CO2M
 O3 #13      O2CM   O4 #14      O2CM   H1 #15      HNR+   H2 #16      HNR+
 H3 #17      HNR+   H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HNCO   H9 #23      HC     H10 #24     HC  
 H11 #25     HNCO   H12 #26     HC     H13 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.853    C1 #2      0.564    C2 #3      0.000    C3 #4      0.569
 O1 #5     -0.570    N2 #6     -0.730    C4 #7      0.361    C5 #8      0.569
 O2 #9     -0.570    N3 #10    -0.730    C6 #11     0.194    C7 #12     0.906
 O3 #13    -0.900    O4 #14    -0.900    H1 #15     0.450    H2 #16     0.450
 H3 #17     0.450    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.370    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.370    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 O1 #5      0.000    N2 #6      0.000    C4 #7      0.000    C5 #8      0.000
 O2 #9      0.000    N3 #10     0.000    C6 #11     0.000    C7 #12     0.000
 O3 #13    -0.500    O4 #14    -0.500    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -35.97705
 
 Bond Stretching          3.21524
 Angle Bending           11.18524
 Out-of-Plane Bending    -0.91836
 Stretch-Bend             0.06065
 Bond Torsion
     Rotatable Bonds     16.13713
     Ring Bonds           0.00000
     Total Torsion       16.13713
 Nonbonded
     vdW Repulsion       61.38392
     vdW Attraction     -33.51235
     Net vdW             27.87157
 Electrostatic          -93.52851
 
     RMS gradient =  2.31E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         34    1     0      1.476    1.480   -0.004     0.004     3.844
 N1 #1      H1 #15        34   36     0      1.051    1.028    0.023     0.229     6.163
 N1 #1      H2 #16        34   36     0      1.017    1.028   -0.011     0.060     6.163
 N1 #1      H3 #17        34   36     0      1.054    1.028    0.026     0.295     6.163
 C1 #2      C2 #3          1    1     0      1.521    1.508    0.013     0.052     4.258
 C1 #2      C3 #4          1    3     0      1.548    1.492    0.056     0.843     4.190
 C1 #2      H7 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #3      H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #3      H5 #19         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #3      H6 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #4      O1 #5          3    7     0      1.230    1.222    0.008     0.056    12.950
 C3 #4      N2 #6          3   10     0      1.379    1.369    0.010     0.045     5.829
 N2 #6      C4 #7         10    1     0      1.466    1.436    0.030     0.284     4.664
 N2 #6      H8 #22        10   28     0      1.024    1.015    0.009     0.041     6.663
 C4 #7      C5 #8          1    3     0      1.528    1.492    0.036     0.366     4.190
 C4 #7      H9 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #7      H10 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #8      O2 #9          3    7     0      1.228    1.222    0.006     0.030    12.950
 C5 #8      N3 #10         3   10     0      1.388    1.369    0.019     0.140     5.829
 N3 #10     C6 #11        10    1     0      1.471    1.436    0.035     0.390     4.664
 N3 #10     H11 #25       10   28     0      1.016    1.015    0.001     0.000     6.663
 C6 #11     C7 #12         1   41     0      1.535    1.510    0.025     0.159     3.830
 C6 #11     H12 #26        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #11     H13 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #12     O3 #13        41   32     0      1.275    1.261    0.014     0.139     9.756
 C7 #12     O4 #14        41   32     0      1.271    1.261    0.010     0.073     9.756

      TOTAL BOND STRAIN ENERGY =     3.2152


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     1   34   36    0     111.629    111.206      0.423      0.002      0.576
 C1   N1 #1      H2     1   34   36    0     118.780    111.206      7.574      0.686      0.576
 C1   N1 #1      H3     1   34   36    0     111.736    111.206      0.530      0.004      0.576
 H1   N1 #1      H2    36   34   36    0     108.423    107.787      0.636      0.005      0.578
 H1   N1 #1      H3    36   34   36    0      96.658    107.787    -11.129      1.691      0.578
 H2   N1 #1      H3    36   34   36    0     107.281    107.787     -0.506      0.003      0.578
 N1   C1 #2      C2    34    1    1    0     108.518    106.493      2.025      0.104      1.179
 N1   C1 #2      C3    34    1    3    0     113.153    107.871      5.282      0.672      1.141
 N1   C1 #2      H7    34    1    5    0     105.855    106.224     -0.369      0.003      0.872
 C2   C1 #2      C3     1    1    3    0     112.246    107.517      4.729      0.368      0.777
 C2   C1 #2      H7     1    1    5    0     109.282    110.549     -1.267      0.023      0.636
 C3   C1 #2      H7     3    1    5    0     107.537    108.385     -0.848      0.010      0.650
 C1   C2 #3      H4     1    1    5    0     110.666    110.549      0.117      0.000      0.636
 C1   C2 #3      H5     1    1    5    0     111.901    110.549      1.352      0.025      0.636
 C1   C2 #3      H6     1    1    5    0     110.884    110.549      0.335      0.002      0.636
 H4   C2 #3      H5     5    1    5    0     107.545    108.836     -1.291      0.019      0.516
 H4   C2 #3      H6     5    1    5    0     107.911    108.836     -0.925      0.010      0.516
 H5   C2 #3      H6     5    1    5    0     107.766    108.836     -1.070      0.013      0.516
 C1   C3 #4      O1     1    3    7    0     121.080    124.410     -3.330      0.233      0.938
 C1   C3 #4      N2     1    3   10    0     116.418    112.735      3.683      0.285      0.984
 O1   C3 #4      N2     7    3   10    0     122.502    127.152     -4.650      0.444      0.907
 C3   N2 #6      C4     3   10    1    0     121.343    119.600      1.743      0.054      0.821
 C3   N2 #6      H8     3   10   28    0     116.222    120.277     -4.055      0.213      0.575
 C4   N2 #6      H8     1   10   28    0     113.052    120.066     -7.014      0.624      0.552
 N2   C4 #7      C5    10    1    3    0     107.529    102.655      4.874      0.319      0.634
 N2   C4 #7      H9    10    1    5    0     107.948    107.646      0.302      0.001      0.740
 N2   C4 #7      H10   10    1    5    0     112.123    107.646      4.477      0.315      0.740
 C5   C4 #7      H9     3    1    5    0     109.043    108.385      0.658      0.006      0.650
 C5   C4 #7      H10    3    1    5    0     110.674    108.385      2.289      0.073      0.650
 H9   C4 #7      H10    5    1    5    0     109.432    108.836      0.596      0.004      0.516
 C4   C5 #8      O2     1    3    7    0     122.030    124.410     -2.380      0.118      0.938
 C4   C5 #8      N3     1    3   10    0     113.561    112.735      0.826      0.015      0.984
 O2   C5 #8      N3     7    3   10    0     123.904    127.152     -3.248      0.215      0.907
 C5   N3 #10     C6     3   10    1    0     115.909    119.600     -3.691      0.252      0.821
 C5   N3 #10     H11    3   10   28    0     114.942    120.277     -5.335      0.372      0.575
 C6   N3 #10     H11    1   10   28    0     112.263    120.066     -7.803      0.777      0.552
 N3   C6 #11     C7    10    1   41    0     110.050    110.961     -0.911      0.020      1.087
 N3   C6 #11     H12   10    1    5    0     110.215    107.646      2.569      0.105      0.740
 N3   C6 #11     H13   10    1    5    0     107.318    107.646     -0.328      0.002      0.740
 C7   C6 #11     H12   41    1    5    0     110.020    108.904      1.116      0.014      0.525
 C7   C6 #11     H13   41    1    5    0     110.130    108.904      1.226      0.017      0.525
 H12  C6 #11     H13    5    1    5    0     109.064    108.836      0.228      0.001      0.516
 C6   C7 #12     O3     1   41   32    0     118.923    114.689      4.234      0.461      1.209
 C6   C7 #12     O4     1   41   32    0     117.939    114.689      3.250      0.274      1.209
 O3   C7 #12     O4    32   41   32    0     121.404    130.600     -9.196      2.330      1.181

     TOTAL ANGLE STRAIN ENERGY =    11.1852


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     1   34   36    0     111.629      0.423     -0.004     -0.001      0.160
 H1   N1 #1      C1    36   34    1    0     111.629      0.423      0.023      0.000     -0.009
 C1   N1 #1      H2     1   34   36    0     118.780      7.574     -0.004     -0.011      0.160
 H2   N1 #1      C1    36   34    1    0     118.780      7.574     -0.011      0.002     -0.009
 C1   N1 #1      H3     1   34   36    0     111.736      0.530     -0.004     -0.001      0.160
 H3   N1 #1      C1    36   34    1    0     111.736      0.530      0.026      0.000     -0.009
 H1   N1 #1      H2    36   34   36    0     108.423      0.636      0.023      0.003      0.087
 H2   N1 #1      H1    36   34   36    0     108.423      0.636     -0.011     -0.002      0.087
 H1   N1 #1      H3    36   34   36    0      96.658    -11.129      0.023     -0.057      0.087
 H3   N1 #1      H1    36   34   36    0      96.658    -11.129      0.026     -0.064      0.087
 H2   N1 #1      H3    36   34   36    0     107.281     -0.506     -0.011      0.001      0.087
 H3   N1 #1      H2    36   34   36    0     107.281     -0.506      0.026     -0.003      0.087
 N1   C1 #2      C2    34    1    1    0     108.518      2.025     -0.004     -0.008      0.436
 C2   C1 #2      N1     1    1   34    0     108.518      2.025      0.013      0.016      0.236
 N1   C1 #2      C3    34    1    3    0     113.153      5.282     -0.004     -0.015      0.300
 C3   C1 #2      N1     3    1   34    0     113.153      5.282      0.056      0.222      0.300
 N1   C1 #2      H7    34    1    5    0     105.855     -0.369     -0.004      0.001      0.342
 H7   C1 #2      N1     5    1   34    0     105.855     -0.369      0.003      0.000     -0.003
 C2   C1 #2      C3     1    1    3    0     112.246      4.729      0.013      0.033      0.211
 C3   C1 #2      C2     3    1    1    0     112.246      4.729      0.056      0.061      0.092
 C2   C1 #2      H7     1    1    5    0     109.282     -1.267      0.013     -0.009      0.227
 H7   C1 #2      C2     5    1    1    0     109.282     -1.267      0.003     -0.001      0.070
 C3   C1 #2      H7     3    1    5    0     107.537     -0.848      0.056     -0.019      0.157
 H7   C1 #2      C3     5    1    3    0     107.537     -0.848      0.003     -0.001      0.115
 C1   C2 #3      H4     1    1    5    0     110.666      0.117      0.013      0.001      0.227
 H4   C2 #3      C1     5    1    1    0     110.666      0.117      0.002      0.000      0.070
 C1   C2 #3      H5     1    1    5    0     111.901      1.352      0.013      0.010      0.227
 H5   C2 #3      C1     5    1    1    0     111.901      1.352      0.003      0.001      0.070
 C1   C2 #3      H6     1    1    5    0     110.884      0.335      0.013      0.003      0.227
 H6   C2 #3      C1     5    1    1    0     110.884      0.335      0.002      0.000      0.070
 H4   C2 #3      H5     5    1    5    0     107.545     -1.291      0.002     -0.001      0.115
 H5   C2 #3      H4     5    1    5    0     107.545     -1.291      0.003     -0.001      0.115
 H4   C2 #3      H6     5    1    5    0     107.911     -0.925      0.002     -0.001      0.115
 H6   C2 #3      H4     5    1    5    0     107.911     -0.925      0.002     -0.001      0.115
 H5   C2 #3      H6     5    1    5    0     107.766     -1.070      0.003     -0.001      0.115
 H6   C2 #3      H5     5    1    5    0     107.766     -1.070      0.002     -0.001      0.115
 C1   C3 #4      O1     1    3    7    0     121.080     -3.330      0.056     -0.072      0.154
 O1   C3 #4      C1     7    3    1    0     121.080     -3.330      0.008     -0.056      0.856
 C1   C3 #4      N2     1    3   10    0     116.418      3.683      0.056      0.115      0.223
 N2   C3 #4      C1    10    3    1    0     116.418      3.683      0.010      0.071      0.732
 O1   C3 #4      N2     7    3   10    0     122.502     -4.650      0.008     -0.070      0.771
 N2   C3 #4      O1    10    3    7    0     122.502     -4.650      0.010     -0.043      0.353
 C3   N2 #6      C4     3   10    1    0     121.343      1.743      0.010      0.016      0.340
 C4   N2 #6      C3     1   10    3    0     121.343      1.743      0.030     -0.003     -0.021
 C3   N2 #6      H8     3   10   28    0     116.222     -4.055      0.010     -0.015      0.137
 H8   N2 #6      C3    28   10    3    0     116.222     -4.055      0.009     -0.006      0.066
 C4   N2 #6      H8     1   10   28    0     113.052     -7.014      0.030     -0.082      0.155
 H8   N2 #6      C4    28   10    1    0     113.052     -7.014      0.009      0.008     -0.051
 N2   C4 #7      C5    10    1    3    0     107.529      4.874      0.030      0.071      0.195
 C5   C4 #7      N2     3    1   10    0     107.529      4.874      0.036      0.017      0.038
 N2   C4 #7      H9    10    1    5    0     107.948      0.302      0.030      0.006      0.261
 H9   C4 #7      N2     5    1   10    0     107.948      0.302      0.001      0.000      0.043
 N2   C4 #7      H10   10    1    5    0     112.123      4.477      0.030      0.088      0.261
 H10  C4 #7      N2     5    1   10    0     112.123      4.477      0.000      0.000      0.043
 C5   C4 #7      H9     3    1    5    0     109.043      0.658      0.036      0.009      0.157
 H9   C4 #7      C5     5    1    3    0     109.043      0.658      0.001      0.000      0.115
 C5   C4 #7      H10    3    1    5    0     110.674      2.289      0.036      0.033      0.157
 H10  C4 #7      C5     5    1    3    0     110.674      2.289      0.000      0.000      0.115
 H9   C4 #7      H10    5    1    5    0     109.432      0.596      0.001      0.000      0.115
 H10  C4 #7      H9     5    1    5    0     109.432      0.596      0.000      0.000      0.115
 C4   C5 #8      O2     1    3    7    0     122.030     -2.380      0.036     -0.033      0.154
 O2   C5 #8      C4     7    3    1    0     122.030     -2.380      0.006     -0.029      0.856
 C4   C5 #8      N3     1    3   10    0     113.561      0.826      0.036      0.017      0.223
 N3   C5 #8      C4    10    3    1    0     113.561      0.826      0.019      0.028      0.732
 O2   C5 #8      N3     7    3   10    0     123.904     -3.248      0.006     -0.036      0.771
 N3   C5 #8      O2    10    3    7    0     123.904     -3.248      0.019     -0.054      0.353
 C5   N3 #10     C6     3   10    1    0     115.909     -3.691      0.019     -0.059      0.340
 C6   N3 #10     C5     1   10    3    0     115.909     -3.691      0.035      0.007     -0.021
 C5   N3 #10     H11    3   10   28    0     114.942     -5.335      0.019     -0.034      0.137
 H11  N3 #10     C5    28   10    3    0     114.942     -5.335      0.001     -0.001      0.066
 C6   N3 #10     H11    1   10   28    0     112.263     -7.803      0.035     -0.107      0.155
 H11  N3 #10     C6    28   10    1    0     112.263     -7.803      0.001      0.001     -0.051
 N3   C6 #11     C7    10    1   41    0     110.050     -0.911      0.035     -0.024      0.300
 C7   C6 #11     N3    41    1   10    0     110.050     -0.911      0.025     -0.017      0.300
 N3   C6 #11     H12   10    1    5    0     110.215      2.569      0.035      0.059      0.261
 H12  C6 #11     N3     5    1   10    0     110.215      2.569      0.001      0.000      0.043
 N3   C6 #11     H13   10    1    5    0     107.318     -0.328      0.035     -0.008      0.261
 H13  C6 #11     N3     5    1   10    0     107.318     -0.328      0.001      0.000      0.043
 C7   C6 #11     H12   41    1    5    0     110.020      1.116      0.025      0.008      0.118
 H12  C6 #11     C7     5    1   41    0     110.020      1.116      0.001      0.000      0.093
 C7   C6 #11     H13   41    1    5    0     110.130      1.226      0.025      0.009      0.118
 H13  C6 #11     C7     5    1   41    0     110.130      1.226      0.001      0.000      0.093
 H12  C6 #11     H13    5    1    5    0     109.064      0.228      0.001      0.000      0.115
 H13  C6 #11     H12    5    1    5    0     109.064      0.228      0.001      0.000      0.115
 C6   C7 #12     O3     1   41   32    0     118.923      4.234      0.025      0.132      0.503
 O3   C7 #12     C6    32   41    1    0     118.923      4.234      0.014      0.143      0.943
 C6   C7 #12     O4     1   41   32    0     117.939      3.250      0.025      0.101      0.503
 O4   C7 #12     C6    32   41    1    0     117.939      3.250      0.010      0.080      0.943
 O3   C7 #12     O4    32   41   32    0     121.404     -9.196      0.014     -0.215      0.652
 O4   C7 #12     O3    32   41   32    0     121.404     -9.196      0.010     -0.156      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0606


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C3   O1   N2 #6          1  3  7 10         0.081       0.000      0.129
 C1   C3   N2   O1 #5          1  3 10  7        -0.077       0.000      0.129
 O1   C3   N2   C1 #2          7  3 10  1         0.082       0.000      0.129
 C3   N2   C4   H8 #22         3 10  1 28        31.652      -0.439     -0.020
 C3   N2   H8   C4 #7          3 10 28  1       -29.974      -0.394     -0.020
 C4   N2   H8   C3 #4          1 10 28  3        29.149      -0.373     -0.020
 C4   C5   O2   N3 #10         1  3  7 10        -7.199       0.147      0.129
 C4   C5   N3   O2 #9          1  3 10  7         6.656       0.125      0.129
 O2   C5   N3   C4 #7          7  3 10  1        -7.354       0.153      0.129
 C5   N3   C6   H11 #25        3 10  1 28       -40.990      -0.737     -0.020
 C5   N3   H11  C6 #11         3 10 28  1        40.593      -0.722     -0.020
 C6   N3   H11  C5 #8          1 10 28  3       -39.608      -0.688     -0.020
 C6   C7   O3   O4 #14         1 41 32 32       -13.028       0.662      0.178
 C6   C7   O4   O3 #13         1 41 32 32        12.906       0.650      0.178
 O3   C7   O4   C6 #11        32 41 32  1       -13.366       0.697      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9184


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      H4       34   1   1   5     0     178.879     0.000   0.692  -0.530   0.278
 N1   C1 #2      C2 #3      H5       34   1   1   5     0      58.953     0.136   0.692  -0.530   0.278
 N1   C1 #2      C2 #3      H6       34   1   1   5     0     -61.404     0.103   0.692  -0.530   0.278
 N1   C1 #2      C3 #4      O1       34   1   3   7     0     107.744     0.723   0.000   0.400   0.400
 N1   C1 #2      C3 #4      N2       34   1   3  10     0     -72.166     0.392   0.000   0.400   0.300
 C1   C3 #4      N2 #6      C4        1   3  10   1     0     174.649     0.065   0.647   6.159   0.507
 C1   C3 #4      N2 #6      H8        1   3  10  28     0      30.450     1.872  -0.294   5.805   1.342
 C2   C1 #2      N1 #1      H1        1   1  34  36     0     -68.998     0.010   0.000   0.000   0.187
 C2   C1 #2      N1 #1      H2        1   1  34  36     0      58.280     0.000   0.000   0.000   0.187
 C2   C1 #2      N1 #1      H3        1   1  34  36     0    -175.997     0.002   0.000   0.000   0.187
 C2   C1 #2      C3 #4      O1        1   1   3   7     0    -129.018     0.544   0.825   0.139   0.325
 C2   C1 #2      C3 #4      N2        1   1   3  10     0      51.072    -0.007  -0.927   1.112   1.388
 C3   C1 #2      N1 #1      H1        3   1  34  36     0      56.274     0.002   0.000   0.000   0.250
 C3   C1 #2      N1 #1      H2        3   1  34  36     0    -176.448     0.002   0.000   0.000   0.250
 C3   C1 #2      N1 #1      H3        3   1  34  36     0     -50.725     0.014   0.000   0.000   0.250
 C3   C1 #2      C2 #3      H4        3   1   1   5     0      53.076    -0.168  -0.256   0.058   0.000
 C3   C1 #2      C2 #3      H5        3   1   1   5     0     -66.850    -0.129  -0.256   0.058   0.000
 C3   C1 #2      C2 #3      H6        3   1   1   5     0     172.793     0.000  -0.256   0.058   0.000
 C3   N2 #6      C4 #7      C5        3  10   1   3     0    -106.589     0.102   3.100  -2.529   1.494
 C3   N2 #6      C4 #7      H9        3  10   1   5     0     135.896     0.382  -2.099   1.363   0.021
 C3   N2 #6      C4 #7      H10       3  10   1   5     0      15.286    -1.949  -2.099   1.363   0.021
 O1   C3 #4      C1 #2      H7        7   3   1   5     0      -8.792     0.914   0.659  -1.407   0.308
 O1   C3 #4      N2 #6      C4        7   3  10   1     0      -5.260    -0.410  -0.319   6.294  -0.147
 O1   C3 #4      N2 #6      H8        7   3  10  28     0    -149.459     1.151   1.435   4.975  -0.454
 N2   C3 #4      C1 #2      H7       10   3   1   5     0     171.298     0.018  -0.412   0.693   0.087
 N2   C4 #7      C5 #8      O2       10   1   3   7     0     -99.587     4.424   0.338   2.772   2.145
 N2   C4 #7      C5 #8      N3       10   1   3  10     0      72.556     0.543   0.548   0.000   1.795
 C4   C5 #8      N3 #10     C6        1   3  10   1     0    -126.092     4.649   0.647   6.159   0.507
 C4   C5 #8      N3 #10     H11       1   3  10  28     0       7.573     1.098  -0.294   5.805   1.342
 C5   C4 #7      N2 #6      H8        3   1  10  28     0      38.639     0.293   0.079   0.280   0.402
 C5   N3 #10     C6 #11     C7        3  10   1  41     0      78.469     0.216   0.000   0.000   1.000
 C5   N3 #10     C6 #11     H12       3  10   1   5     0     -43.046    -1.178  -2.099   1.363   0.021
 C5   N3 #10     C6 #11     H13       3  10   1   5     0    -161.693     0.086  -2.099   1.363   0.021
 O2   C5 #8      C4 #7      H9        7   3   1   5     0      17.214     0.771   0.659  -1.407   0.308
 O2   C5 #8      C4 #7      H10       7   3   1   5     0     137.641    -0.306   0.659  -1.407   0.308
 O2   C5 #8      N3 #10     C6        7   3  10   1     0      45.880     2.954  -0.319   6.294  -0.147
 O2   C5 #8      N3 #10     H11       7   3  10  28     0     179.545     0.000   1.435   4.975  -0.454
 N3   C5 #8      C4 #7      H9       10   3   1   5     0    -170.644     0.021  -0.412   0.693   0.087
 N3   C5 #8      C4 #7      H10      10   3   1   5     0     -50.217     0.077  -0.412   0.693   0.087
 N3   C6 #11     C7 #12     O3       10   1  41  32     0     -75.652     0.563   0.000   0.600   0.000
 N3   C6 #11     C7 #12     O4       10   1  41  32     0      89.565     0.600   0.000   0.600   0.000
 C7   C6 #11     N3 #10     H11      41   1  10  28     0     -56.396     0.003   0.000   0.000   0.300
 O3   C7 #12     C6 #11     H12      32  41   1   5     0      45.980    -0.014   0.000   0.000  -0.106
 O3   C7 #12     C6 #11     H13      32  41   1   5     0     166.232    -0.013   0.000   0.000  -0.106
 O4   C7 #12     C6 #11     H12      32  41   1   5     0    -148.803    -0.056   0.000   0.000  -0.106
 O4   C7 #12     C6 #11     H13      32  41   1   5     0     -28.551    -0.057   0.000   0.000  -0.106
 H1   N1 #1      C1 #2      H7       36  34   1   5     0     173.798     0.007   0.000   0.000   0.259
 H2   N1 #1      C1 #2      H7       36  34   1   5     0     -58.923     0.000   0.000   0.000   0.259
 H3   N1 #1      C1 #2      H7       36  34   1   5     0      66.799     0.008   0.000   0.000   0.259
 H4   C2 #3      C1 #2      H7        5   1   1   5     0     -66.133    -0.952   0.284  -1.386   0.314
 H5   C2 #3      C1 #2      H7        5   1   1   5     0     173.941    -0.007   0.284  -1.386   0.314
 H6   C2 #3      C1 #2      H7        5   1   1   5     0      53.584    -0.662   0.284  -1.386   0.314
 H8   N2 #6      C4 #7      H9       28  10   1   5     0     -78.876    -0.306  -0.616   0.000   0.274
 H8   N2 #6      C4 #7      H10      28  10   1   5     0     160.515     0.048  -0.616   0.000   0.274
 H11  N3 #10     C6 #11     H12      28  10   1   5     0    -177.912     0.001  -0.616   0.000   0.274
 H11  N3 #10     C6 #11     H13      28  10   1   5     0      63.441    -0.443  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =    16.1371


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -49.520    27.872    61.384   -33.512   -93.529    16.137

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #5      N1 #1       3.385   -0.032    0.225   -0.257   35.252  3.717  0.070 
 O1 #5      C2 #3       3.545   -0.057    0.134   -0.191    0.000  3.747  0.067 
 N2 #6      N1 #1       3.140    0.366    0.945   -0.580   48.619  3.890  0.072 
 N2 #6      C2 #3       2.969    0.934    1.770   -0.836    0.000  3.914  0.070 
 C4 #7      N1 #1       4.461   -0.046    0.013   -0.059  -22.674  3.914  0.070 
 C4 #7      C1 #2       3.868   -0.067    0.085   -0.153   12.948  3.938  0.068 
 C4 #7      C2 #3       4.391   -0.050    0.016   -0.066    0.000  3.938  0.068 
 C4 #7      O1 #5       2.813    1.022    1.874   -0.852  -17.905  3.747  0.067 
 C5 #8      C3 #4       3.388    0.104    0.493   -0.389   23.451  3.984  0.068 
 C5 #8      O1 #5       3.732   -0.065    0.076   -0.142  -28.480  3.776  0.066 
 O2 #9      N2 #6       3.223    0.051    0.405   -0.353   31.663  3.717  0.070 
 N3 #10     N1 #1       4.508   -0.044    0.010   -0.055   45.367  3.890  0.072 
 N3 #10     C3 #4       3.455    0.025    0.352   -0.327  -39.360  3.938  0.070 
 N3 #10     O1 #5       3.552   -0.064    0.124   -0.188   38.365  3.717  0.070 
 N3 #10     N2 #6       2.980    0.844    1.656   -0.812   43.820  3.890  0.072 
 C6 #11     N1 #1       4.235   -0.058    0.025   -0.083  -12.831  3.914  0.070 
 C6 #11     C3 #4       4.063   -0.066    0.049   -0.115    8.916  3.961  0.068 
 C6 #11     N2 #6       3.684   -0.057    0.150   -0.208  -12.604  3.914  0.070 
 C6 #11     C4 #7       3.588   -0.032    0.217   -0.249    4.798  3.938  0.068 
 C6 #11     O2 #9       2.878    0.746    1.481   -0.735   -9.410  3.747  0.067 
 C7 #12     N1 #1       2.831    1.832    3.009   -1.178  -89.084  3.938  0.070 
 C7 #12     C1 #2       3.669   -0.046    0.177   -0.223   45.625  3.961  0.068 
 C7 #12     C3 #4       3.406    0.088    0.463   -0.376   49.529  3.984  0.068 
 C7 #12     O1 #5       3.982   -0.060    0.033   -0.093  -42.527  3.776  0.066 
 C7 #12     N2 #6       3.278    0.189    0.648   -0.459  -66.002  3.938  0.070 
 C7 #12     C4 #7       3.801   -0.063    0.114   -0.177   28.207  3.961  0.068 
 C7 #12     C5 #8       3.114    0.588    1.258   -0.670   40.580  3.984  0.068 
 C7 #12     O2 #9       3.645   -0.063    0.103   -0.165  -46.416  3.776  0.066 
 O3 #13     N1 #1       2.496    4.456    6.500   -2.045  100.124  3.767  0.072 
 O3 #13     C1 #2       3.315    0.034    0.367   -0.333  -50.094  3.795  0.069 
 O3 #13     C2 #3       3.987   -0.063    0.036   -0.100    0.000  3.795  0.069 
 O3 #13     C3 #4       3.260    0.096    0.480   -0.385  -51.370  3.823  0.068 
 O3 #13     N2 #6       2.857    0.965    1.830   -0.864   75.052  3.767  0.072 
 O3 #13     C4 #7       3.638   -0.064    0.118   -0.182  -29.265  3.795  0.069 
 O3 #13     C5 #8       3.167    0.205    0.669   -0.464  -52.853  3.823  0.068 
 O3 #13     O2 #9       3.477   -0.075    0.102   -0.176   48.296  3.559  0.076 
 O3 #13     N3 #10      3.073    0.299    0.840   -0.541   52.397  3.767  0.072 
 O4 #14     N1 #1       2.502    4.364    6.380   -2.017   99.911  3.767  0.072 
 O4 #14     C1 #2       3.455   -0.031    0.223   -0.254  -48.086  3.795  0.069 
 O4 #14     C3 #4       3.451   -0.021    0.245   -0.266  -48.572  3.823  0.068 
 O4 #14     O1 #5       3.818   -0.065    0.031   -0.096   44.043  3.559  0.076 
 O4 #14     N2 #6       3.811   -0.072    0.062   -0.134   56.517  3.767  0.072 
 O4 #14     C5 #8       4.052   -0.061    0.032   -0.093  -41.452  3.823  0.068 
 O4 #14     N3 #10      3.176    0.141    0.578   -0.437   50.722  3.767  0.072 
 H1 #15     C2 #3       2.745    0.076    0.285   -0.209    0.000  3.276  0.033 
 H1 #15     C3 #4       2.748    0.087    0.303   -0.215   22.795  3.299  0.033 
 H1 #15     C7 #12      2.272    1.377    2.104   -0.727   58.310  3.299  0.033 
 H1 #15     O3 #13      1.574    1.805    2.526   -0.721  -82.826  2.494  0.019 
 H1 #15     O4 #14      2.411   -0.018    0.029   -0.047  -54.638  2.494  0.019 
 H2 #16     C2 #3       2.742    0.078    0.288   -0.210    0.000  3.276  0.033 
 H2 #16     C3 #4       3.461   -0.030    0.018   -0.048   18.164  3.299  0.033 
 H2 #16     C7 #12      3.550   -0.028    0.013   -0.040   37.603  3.299  0.033 
 H3 #17     C2 #3       3.374   -0.032    0.023   -0.055    0.000  3.276  0.033 
 H3 #17     C3 #4       2.711    0.118    0.352   -0.235   23.099  3.299  0.033 
 H3 #17     C7 #12      2.301    1.202    1.872   -0.670   57.580  3.299  0.033 
 H3 #17     O3 #13      2.474   -0.019    0.021   -0.039  -53.286  2.494  0.019 
 H3 #17     O4 #14      1.596    1.598    2.259   -0.661  -81.731  2.494  0.019 
 H4 #18     N1 #1       3.395   -0.027    0.055   -0.081    0.000  3.563  0.030 
 H4 #18     C3 #4       2.749    0.380    0.714   -0.334    0.000  3.633  0.027 
 H4 #18     O1 #5       3.541   -0.030    0.013   -0.044    0.000  3.280  0.036 
 H4 #18     N2 #6       3.165    0.001    0.129   -0.129    0.000  3.563  0.030 
 H5 #19     N1 #1       2.698    0.407    0.768   -0.360    0.000  3.563  0.030 
 H5 #19     C3 #4       2.876    0.195    0.445   -0.250    0.000  3.633  0.027 
 H5 #19     N2 #6       2.777    0.270    0.569   -0.299    0.000  3.563  0.030 
 H5 #19     O3 #13      3.560   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H5 #19     H1 #15      2.575   -0.013    0.058   -0.072    0.000  2.792  0.021 
 H6 #20     N1 #1       2.702    0.399    0.755   -0.356    0.000  3.563  0.030 
 H6 #20     C3 #4       3.500   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H6 #20     H2 #16      2.591   -0.015    0.054   -0.069    0.000  2.792  0.021 
 H7 #21     O1 #5       2.518    0.410    0.811   -0.401    0.000  3.280  0.036 
 H7 #21     N2 #6       3.373   -0.026    0.059   -0.085    0.000  3.563  0.030 
 H7 #21     H2 #16      2.463    0.004    0.100   -0.096    0.000  2.792  0.021 
 H7 #21     H3 #17      2.439    0.010    0.112   -0.102    0.000  2.792  0.021 
 H7 #21     H4 #18      2.532    0.030    0.152   -0.122    0.000  2.970  0.022 
 H7 #21     H5 #19      3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #21     H6 #20      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H8 #22     N1 #1       2.857    0.011    0.172   -0.161  -36.053  3.252  0.035 
 H8 #22     C1 #2       2.631    0.183    0.457   -0.274   19.383  3.276  0.033 
 H8 #22     C2 #3       2.939   -0.006    0.128   -0.134    0.000  3.276  0.033 
 H8 #22     C5 #8       2.506    0.429    0.817   -0.388   20.510  3.299  0.033 
 H8 #22     C6 #11      3.437   -0.030    0.018   -0.048    6.839  3.276  0.033 
 H8 #22     C7 #12      2.843    0.032    0.204   -0.173   38.485  3.299  0.033 
 H8 #22     O3 #13      2.091    0.042    0.160   -0.117  -51.640  2.494  0.019 
 H8 #22     H1 #15      2.283    0.011    0.115   -0.104   23.697  2.614  0.022 
 H8 #22     H5 #19      2.445    0.009    0.109   -0.100    0.000  2.792  0.021 
 H9 #23     C3 #4       3.253   -0.004    0.109   -0.113    0.000  3.633  0.027 
 H9 #23     O2 #9       2.555    0.331    0.696   -0.365    0.000  3.280  0.036 
 H9 #23     N3 #10      3.352   -0.024    0.064   -0.089    0.000  3.563  0.030 
 H9 #23     H8 #22      2.540   -0.009    0.069   -0.078    0.000  2.792  0.021 
 H10 #24    C3 #4       2.617    0.705    1.163   -0.458    0.000  3.633  0.027 
 H10 #24    O1 #5       2.441    0.624    1.114   -0.490    0.000  3.280  0.036 
 H10 #24    O2 #9       3.207   -0.036    0.048   -0.084    0.000  3.280  0.036 
 H10 #24    N3 #10      2.663    0.483    0.875   -0.391    0.000  3.563  0.030 
 H11 #25    C3 #4       2.944   -0.003    0.135   -0.138   23.354  3.299  0.033 
 H11 #25    C4 #7       2.478    0.459    0.862   -0.403   13.161  3.276  0.033 
 H11 #25    C7 #12      2.671    0.157    0.414   -0.258   30.678  3.299  0.033 
 H11 #25    H10 #24     2.363    0.037    0.162   -0.125    0.000  2.792  0.021 
 H12 #26    C5 #8       2.602    0.753    1.228   -0.475    0.000  3.633  0.027 
 H12 #26    O2 #9       2.551    0.338    0.707   -0.369    0.000  3.280  0.036 
 H12 #26    O3 #13      2.663    0.250    0.566   -0.317    0.000  3.368  0.034 
 H12 #26    O4 #14      3.251   -0.033    0.054   -0.087    0.000  3.368  0.034 
 H13 #27    C5 #8       3.301   -0.012    0.091   -0.102    0.000  3.633  0.027 
 H13 #27    O3 #13      3.304   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H13 #27    O4 #14      2.564    0.439    0.842   -0.403    0.000  3.368  0.034 
 H13 #27    H11 #25     2.420    0.016    0.123   -0.107    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CAMALD03
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        41    C2 #2         1    C3 #3        41    O1 #4        32
 O2 #5        32    O3 #6        32    O4 #7        32    H21 #8        5
 H22 #9        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CO2M   C2 #2       CR     C3 #3       CO2M   O1 #4       O2CM
 O2 #5       O2CM   O3 #6       O2CM   O4 #7       O2CM   H21 #8      HC  
 H22 #9      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.906    C2 #2     -0.212    C3 #3      0.906    O1 #4     -0.900
 O2 #5     -0.900    O3 #6     -0.900    O4 #7     -0.900    H21 #8     0.000
 H22 #9     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O1 #4     -0.500
 O2 #5     -0.500    O3 #6     -0.500    O4 #7     -0.500    H21 #8     0.000
 H22 #9     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     36.83909
 
 Bond Stretching          0.31450
 Angle Bending            1.99899
 Out-of-Plane Bending     1.63372
 Stretch-Bend            -0.20091
 Bond Torsion
     Rotatable Bonds      1.47799
     Ring Bonds           0.00000
     Total Torsion        1.47799
 Nonbonded
     vdW Repulsion        7.68460
     vdW Attraction      -4.64097
     Net vdW              3.04364
 Electrostatic           28.57116
 
     RMS gradient =  2.66E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         41    1     0      1.507    1.510   -0.003     0.003     3.830
 C1 #1      O1 #4         41   32     0      1.274    1.261    0.013     0.121     9.756
 C1 #1      O2 #5         41   32     0      1.268    1.261    0.007     0.030     9.756
 C2 #2      C3 #3          1   41     0      1.507    1.510   -0.003     0.003     3.830
 C2 #2      H21 #8         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #2      H22 #9         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #3      O3 #6         41   32     0      1.274    1.261    0.013     0.119     9.756
 C3 #3      O4 #7         41   32     0      1.268    1.261    0.007     0.031     9.756

      TOTAL BOND STRAIN ENERGY =     0.3145


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.260    114.689      0.571      0.009      1.209
 C2   C1 #1      O2     1   41   32    0     117.528    114.689      2.839      0.209      1.209
 O1   C1 #1      O2    32   41   32    0     126.509    130.600     -4.091      0.446      1.181
 C1   C2 #2      C3    41    1   41    0     110.294    105.400      4.894      0.549      1.082
 C1   C2 #2      H21   41    1    5    0     110.886    108.904      1.982      0.045      0.525
 C1   C2 #2      H22   41    1    5    0     108.810    108.904     -0.094      0.000      0.525
 C3   C2 #2      H21   41    1    5    0     108.810    108.904     -0.094      0.000      0.525
 C3   C2 #2      H22   41    1    5    0     110.885    108.904      1.981      0.045      0.525
 H21  C2 #2      H22    5    1    5    0     107.115    108.836     -1.721      0.034      0.516
 C2   C3 #3      O3     1   41   32    0     115.260    114.689      0.571      0.009      1.209
 C2   C3 #3      O4     1   41   32    0     117.526    114.689      2.837      0.209      1.209
 O3   C3 #3      O4    32   41   32    0     126.509    130.600     -4.091      0.446      1.181

     TOTAL ANGLE STRAIN ENERGY =     1.9990


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.260      0.571     -0.003     -0.003      0.503
 O1   C1 #1      C2    32   41    1    0     115.260      0.571      0.013      0.018      0.943
 C2   C1 #1      O2     1   41   32    0     117.528      2.839     -0.003     -0.012      0.503
 O2   C1 #1      C2    32   41    1    0     117.528      2.839      0.007      0.044      0.943
 O1   C1 #1      O2    32   41   32    0     126.509     -4.091      0.013     -0.089      0.652
 O2   C1 #1      O1    32   41   32    0     126.509     -4.091      0.007     -0.044      0.652
 C1   C2 #2      C3    41    1   41    0     110.294      4.894     -0.003     -0.013      0.300
 C3   C2 #2      C1    41    1   41    0     110.294      4.894     -0.003     -0.013      0.300
 C1   C2 #2      H21   41    1    5    0     110.886      1.982     -0.003     -0.002      0.118
 H21  C2 #2      C1     5    1   41    0     110.886      1.982      0.003      0.001      0.093
 C1   C2 #2      H22   41    1    5    0     108.810     -0.094     -0.003      0.000      0.118
 H22  C2 #2      C1     5    1   41    0     108.810     -0.094      0.003      0.000      0.093
 C3   C2 #2      H21   41    1    5    0     108.810     -0.094     -0.003      0.000      0.118
 H21  C2 #2      C3     5    1   41    0     108.810     -0.094      0.003      0.000      0.093
 C3   C2 #2      H22   41    1    5    0     110.885      1.981     -0.003     -0.002      0.118
 H22  C2 #2      C3     5    1   41    0     110.885      1.981      0.003      0.001      0.093
 H21  C2 #2      H22    5    1    5    0     107.115     -1.721      0.003     -0.002      0.115
 H22  C2 #2      H21    5    1    5    0     107.115     -1.721      0.003     -0.002      0.115
 C2   C3 #3      O3     1   41   32    0     115.260      0.571     -0.003     -0.002      0.503
 O3   C3 #3      C2    32   41    1    0     115.260      0.571      0.013      0.018      0.943
 C2   C3 #3      O4     1   41   32    0     117.526      2.837     -0.003     -0.012      0.503
 O4   C3 #3      C2    32   41    1    0     117.526      2.837      0.007      0.045      0.943
 O3   C3 #3      O4    32   41   32    0     126.509     -4.091      0.013     -0.088      0.652
 O4   C3 #3      O3    32   41   32    0     126.509     -4.091      0.007     -0.045      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2009


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O2 #5          1 41 32 32        -7.952       0.247      0.178
 C2   C1   O2   O1 #4          1 41 32 32         8.110       0.257      0.178
 O1   C1   O2   C2 #2         32 41 32  1        -8.955       0.313      0.178
 C2   C3   O3   O4 #7          1 41 32 32        -7.957       0.247      0.178
 C2   C3   O4   O3 #6          1 41 32 32         8.116       0.257      0.178
 O3   C3   O4   C2 #2         32 41 32  1        -8.961       0.313      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.6337


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      O3       41   1  41  32     0     120.864     0.442   0.000   0.600   0.000
 C1   C2 #2      C3 #3      O4       41   1  41  32     0     -68.116     0.517   0.000   0.600   0.000
 C3   C2 #2      C1 #1      O1       41   1  41  32     0     120.864     0.442   0.000   0.600   0.000
 C3   C2 #2      C1 #1      O2       41   1  41  32     0     -68.111     0.517   0.000   0.600   0.000
 O1   C1 #1      C2 #2      H21      32  41   1   5     0       0.264    -0.106   0.000   0.000  -0.106
 O1   C1 #1      C2 #2      H22      32  41   1   5     0    -117.300    -0.105   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H21      32  41   1   5     0     171.289    -0.005   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H22      32  41   1   5     0      53.725    -0.003   0.000   0.000  -0.106
 O3   C3 #3      C2 #2      H21      32  41   1   5     0    -117.299    -0.105   0.000   0.000  -0.106
 O3   C3 #3      C2 #2      H22      32  41   1   5     0       0.265    -0.106   0.000   0.000  -0.106
 O4   C3 #3      C2 #2      H21      32  41   1   5     0      53.721    -0.003   0.000   0.000  -0.106
 O4   C3 #3      C2 #2      H22      32  41   1   5     0     171.284    -0.005   0.000   0.000  -0.106

   TOTAL TORSION STRAIN ENERGY =     1.4780


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.093     3.044     7.685    -4.641    28.571     1.478

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C3 #3       3.408   -0.004    0.285   -0.289  -58.726  3.823  0.068 
 O2 #5      C3 #3       2.986    0.599    1.278   -0.678  -66.899  3.823  0.068 
 O3 #6      C1 #1       3.408   -0.004    0.285   -0.289  -58.727  3.823  0.068 
 O3 #6      O2 #5       3.601   -0.076    0.082   -0.158   73.675  3.620  0.076 
 O4 #7      C1 #1       2.986    0.599    1.278   -0.678  -66.898  3.823  0.068 
 O4 #7      O1 #4       3.601   -0.076    0.082   -0.158   73.674  3.620  0.076 
 O4 #7      O2 #5       3.617   -0.076    0.077   -0.153   73.343  3.620  0.076 
 H21 #8     O1 #4       2.444    0.808    1.355   -0.547    0.000  3.368  0.034 
 H21 #8     O2 #5       3.279   -0.034    0.048   -0.082    0.000  3.368  0.034 
 H21 #8     O3 #6       3.046   -0.012    0.121   -0.133    0.000  3.368  0.034 
 H21 #8     O4 #7       2.635    0.295    0.633   -0.339    0.000  3.368  0.034 
 H22 #9     O1 #4       3.046   -0.012    0.121   -0.133    0.000  3.368  0.034 
 H22 #9     O2 #5       2.635    0.295    0.633   -0.339    0.000  3.368  0.034 
 H22 #9     O3 #6       2.444    0.808    1.355   -0.547    0.000  3.368  0.034 
 H22 #9     O4 #7       3.279   -0.034    0.048   -0.082    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CEFMEN

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           9
 SUBRING  1 has  6 PI electrons

 RING  3 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          14
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        44    S3 #3        15    O1 #4         7
 O2 #5         7    O3 #6         6    O4 #7         7    O5 #8         6
 N1 #9        10    N2 #10       10    N3 #11        9    N4 #12       66
 N5 #13       40    N6 #14       39    N7 #15       65    N8 #16       66
 N9 #17       66    C1 #18        1    C2 #19        2    C3 #20        2
 C4 #21       20    C5 #22       20    C6 #23        3    C7 #24        3
 C8 #25        3    C9 #26        3    C10 #27       1    C11 #28      64
 C12 #29      63    C13 #30      63    C14 #31       1    C15 #32      63
 C16 #33       1    H11 #34       5    H12 #35       5    H31 #36      24
 H41 #37       5    H51 #38       5    H21 #39      28    H103 #40      5
 H121 #41      5    H510 #42     28    H520 #43     28    H141 #44      5
 H142 #45      5    H1 #46        5    H2 #47        5    H4 #48        5
 H5 #49        5    H6 #50        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       STHI   S3 #3       S      O1 #4       O=CN
 O2 #5       O=CO   O3 #6       OC=O   O4 #7       O=CN   O5 #8       OR  
 N1 #9       NC=O   N2 #10      NC=O   N3 #11      N=C    N4 #12      N5B 
 N5 #13      NC=N   N6 #14      NPYL   N7 #15      N5A    N8 #16      N5B 
 N9 #17      N5B    C1 #18      CR     C2 #19      C=C    C3 #20      C=C 
 C4 #21      CR4R   C5 #22      CR4R   C6 #23      C=ON   C7 #24      COO 
 C8 #25      C=ON   C9 #26      C=N    C10 #27     CR     C11 #28     C5B 
 C12 #29     C5A    C13 #30     C5A    C14 #31     CR     C15 #32     C5A 
 C16 #33     CR     H11 #34     HC     H12 #35     HC     H31 #36     HOCO
 H41 #37     HC     H51 #38     HC     H21 #39     HNCO   H103 #40    HC  
 H121 #41    HC     H510 #42    HNCN   H520 #43    HNCN   H141 #44    HC  
 H142 #45    HC     H1 #46      HC     H2 #47      HC     H4 #48      HC  
 H5 #49      HC     H6 #50      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.447    S2 #2     -0.080    S3 #3     -0.286    O1 #4     -0.570
 O2 #5     -0.570    O3 #6     -0.650    O4 #7     -0.570    O5 #8     -0.217
 N1 #9     -0.394    N2 #10    -0.655    N3 #11    -0.513    N4 #12    -0.565
 N5 #13    -0.884    N6 #14     0.314    N7 #15    -0.418    N8 #16     0.000
 N9 #17    -0.338    C1 #18     0.368    C2 #19    -0.276    C3 #20     0.123
 C4 #21     0.442    C5 #22     0.278    C6 #23     0.577    C7 #24     0.706
 C8 #25     0.630    C9 #26     0.536    C10 #27    0.280    C11 #28    0.141
 C12 #29   -0.110    C13 #30    0.462    C14 #31    0.368    C15 #32    0.242
 C16 #33    0.256    H11 #34    0.000    H12 #35    0.000    H31 #36    0.500
 H41 #37    0.000    H51 #38    0.000    H21 #39    0.370    H103 #40   0.000
 H121 #41   0.150    H510 #42   0.400    H520 #43   0.400    H141 #44   0.000
 H142 #45   0.000    H1 #46     0.000    H2 #47     0.000    H4 #48     0.000
 H5 #49     0.000    H6 #50     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    O1 #4      0.000
 O2 #5      0.000    O3 #6      0.000    O4 #7      0.000    O5 #8      0.000
 N1 #9      0.000    N2 #10     0.000    N3 #11     0.000    N4 #12     0.000
 N5 #13     0.000    N6 #14     0.000    N7 #15     0.000    N8 #16     0.000
 N9 #17     0.000    C1 #18     0.000    C2 #19     0.000    C3 #20     0.000
 C4 #21     0.000    C5 #22     0.000    C6 #23     0.000    C7 #24     0.000
 C8 #25     0.000    C9 #26     0.000    C10 #27    0.000    C11 #28    0.000
 C12 #29    0.000    C13 #30    0.000    C14 #31    0.000    C15 #32    0.000
 C16 #33    0.000    H11 #34    0.000    H12 #35    0.000    H31 #36    0.000
 H41 #37    0.000    H51 #38    0.000    H21 #39    0.000    H103 #40   0.000
 H121 #41   0.000    H510 #42   0.000    H520 #43   0.000    H141 #44   0.000
 H142 #45   0.000    H1 #46     0.000    H2 #47     0.000    H4 #48     0.000
 H5 #49     0.000    H6 #50     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.08425
 
 Bond Stretching          4.08626
 Angle Bending           27.26976
 Out-of-Plane Bending    -1.40333
 Stretch-Bend             0.25955
 Bond Torsion
     Rotatable Bonds      9.25426
     Ring Bonds           6.67996
     Total Torsion       15.93422
 Nonbonded
     vdW Repulsion       85.59581
     vdW Attraction     -56.32470
     Net vdW             29.27111
 Electrostatic          -42.33332
 
     RMS gradient =  1.49E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #18        15    1     0      1.815    1.805    0.010     0.021     2.893
 S1 #1      C4 #21        15   20     0      1.817    1.822   -0.005     0.005     2.757
 S2 #2      C12 #29       44   63     0      1.714    1.717   -0.003     0.003     3.589
 S2 #2      C13 #30       44   63     0      1.713    1.717   -0.004     0.005     3.589
 S3 #3      C14 #31       15    1     0      1.823    1.805    0.018     0.067     2.893
 S3 #3      C15 #32       15   63     0      1.725    1.733   -0.008     0.019     3.724
 O1 #4      C6 #23         7    3     0      1.209    1.222   -0.013     0.171    12.950
 O2 #5      C7 #24         7    3     0      1.217    1.222   -0.005     0.021    12.950
 O3 #6      C7 #24         6    3     0      1.347    1.355   -0.008     0.029     5.801
 O3 #6      H31 #36        6   24     0      0.981    0.981    0.000     0.000     7.403
 O4 #7      C8 #25         7    3     0      1.223    1.222    0.001     0.002    12.950
 O5 #8      N3 #11         6    9     0      1.400    1.395    0.005     0.009     4.491
 O5 #8      C10 #27        6    1     0      1.424    1.418    0.006     0.011     5.047
 N1 #9      C3 #20        10    2     0      1.367    1.362    0.005     0.011     6.329
 N1 #9      C4 #21        10   20     0      1.451    1.456   -0.005     0.009     4.240
 N1 #9      C6 #23        10    3     0      1.356    1.369   -0.013     0.072     5.829
 N2 #10     C5 #22        10   20     0      1.484    1.456    0.028     0.220     4.240
 N2 #10     C8 #25        10    3     0      1.379    1.369    0.010     0.039     5.829
 N2 #10     H21 #39       10   28     0      1.019    1.015    0.004     0.006     6.663
 N3 #11     C9 #26         9    3     0      1.305    1.290    0.015     0.166    10.077
 N4 #12     C11 #28       66   64     0      1.399    1.369    0.030     0.263     4.456
 N4 #12     C13 #30       66   63     0      1.307    1.313   -0.006     0.019     8.326
 N5 #13     C13 #30       40   63     0      1.343    1.348   -0.005     0.014     6.733
 N5 #13     H510 #42      40   28     0      1.014    1.018   -0.004     0.007     6.576
 N5 #13     H520 #43      40   28     0      1.012    1.018   -0.006     0.016     6.576
 N6 #14     N7 #15        39   65     0      1.344    1.339    0.005     0.011     5.513
 N6 #14     C15 #32       39   63     0      1.364    1.364    0.000     0.000     6.301
 N6 #14     C16 #33       39    1     0      1.436    1.445   -0.009     0.040     6.114
 N7 #15     N8 #16        65   66     0      1.327    1.323    0.004     0.008     7.243
 N8 #16     N9 #17        66   66     0      1.375    1.368    0.007     0.014     3.874
 N9 #17     C15 #32       66   63     0      1.312    1.313   -0.001     0.001     8.326
 C1 #18     C2 #19         1    2     0      1.517    1.482    0.035     0.365     4.539
 C1 #18     H11 #34        1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #18     H12 #35        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #19     C3 #20         2    2     0      1.357    1.333    0.024     0.361     9.505
 C2 #19     C14 #31        2    1     0      1.518    1.482    0.036     0.399     4.539
 C3 #20     C7 #24         2    3     1      1.492    1.468    0.024     0.179     4.565
 C4 #21     C5 #22        20   20     0      1.561    1.526    0.035     0.301     3.663
 C4 #21     H41 #37       20    5     0      1.096    1.093    0.003     0.003     4.852
 C5 #22     C6 #23        20    3     0      1.555    1.530    0.025     0.144     3.298
 C5 #22     H51 #38       20    5     0      1.098    1.093    0.005     0.009     4.852
 C8 #25     C9 #26         3    3     1      1.532    1.489    0.043     0.546     4.418
 C9 #26     C11 #28        3   64     1      1.467    1.431    0.036     0.461     5.288
 C10 #27    H103 #40       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #27    H1 #46         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #27    H2 #47         1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #28    C12 #29       64   63     0      1.385    1.377    0.008     0.030     7.118
 C12 #29    H121 #41      63    5     0      1.081    1.080    0.001     0.000     5.531
 C14 #31    H141 #44       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C14 #31    H142 #45       1    5     0      1.096    1.093    0.003     0.003     4.766
 C16 #33    H4 #48         1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #33    H5 #49         1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #33    H6 #50         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.0863


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     1   15   20    0      93.176     94.913     -1.737      0.091      1.366
 C12  S2 #2      C13   63   44   63    0      89.707     88.495      1.212      0.063      1.962
 C14  S3 #3      C15    1   15   63    0     101.684     98.330      3.354      0.314      1.304
 C7   O3 #6      H31    3    6   24    0     102.397    111.948     -9.551      1.244      0.583
 N3   O5 #8      C10    9    6    1    0     108.377    106.496      1.881      0.125      1.628
 C3   N1 #9      C4     2   10   20    0     125.470    111.544     13.926      4.345      1.132
 C3   N1 #9      C6     2   10    3    0     130.384    120.703      9.681      1.916      1.000
 C4   N1 #9      C6    20   10    3    4      96.716     93.349      3.367      0.333      1.371
 C5   N2 #10     C8    20   10    3    0     121.393    122.540     -1.147      0.027      0.936
 C5   N2 #10     H21   20   10   28    0     120.804    123.394     -2.590      0.083      0.555
 C8   N2 #10     H21    3   10   28    0     115.996    120.277     -4.281      0.238      0.575
 O5   N3 #11     C9     6    9    3    0     112.901    106.872      6.029      1.205      1.579
 C11  N4 #12     C13   64   66   63    0     110.980    103.779      7.201      1.302      1.206
 C13  N5 #13     H510  63   40   28    0     114.613    116.188     -1.575      0.037      0.670
 C13  N5 #13     H520  63   40   28    0     117.331    116.188      1.143      0.019      0.670
 H510 N5 #13     H520  28   40   28    0     113.803    109.160      4.643      0.256      0.560
 N7   N6 #14     C15   65   39   63    0     109.411    112.087     -2.676      0.205      1.284
 N7   N6 #14     C16   65   39    1    0     120.679    118.049      2.630      0.165      1.111
 C15  N6 #14     C16   63   39    1    0     129.910    123.380      6.530      0.762      0.854
 N6   N7 #15     N8    39   65   66    0     105.124    106.360     -1.236      0.054      1.589
 N7   N8 #16     N9    65   66   66    0     111.077    111.306     -0.229      0.002      1.932
 N8   N9 #17     C15   66   66   63    0     105.846    106.735     -0.889      0.025      1.406
 S1   C1 #18     C2    15    1    2    0     112.872    109.560      3.312      0.253      1.078
 S1   C1 #18     H11   15    1    5    0     105.889    109.609     -3.720      0.179      0.576
 S1   C1 #18     H12   15    1    5    0     109.236    109.609     -0.373      0.002      0.576
 C2   C1 #18     H11    2    1    5    0     110.184    110.292     -0.108      0.000      0.632
 C2   C1 #18     H12    2    1    5    0     110.464    110.292      0.172      0.000      0.632
 H11  C1 #18     H12    5    1    5    0     107.991    108.836     -0.845      0.008      0.516
 C1   C2 #19     C3     1    2    2    0     122.225    122.141      0.084      0.000      0.672
 C1   C2 #19     C14    1    2    1    0     114.381    118.043     -3.662      0.227      0.752
 C3   C2 #19     C14    2    2    1    0     123.314    122.141      1.173      0.020      0.672
 N1   C3 #20     C2    10    2    2    0     121.780    120.828      0.952      0.020      1.003
 N1   C3 #20     C7    10    2    3    1     115.481    115.698     -0.217      0.001      1.039
 C2   C3 #20     C7     2    2    3    1     122.738    111.297     11.441      1.439      0.545
 S1   C4 #21     N1    15   20   10    0     108.604    109.525     -0.921      0.022      1.170
 S1   C4 #21     C5    15   20   20    0     117.925    109.793      8.132      1.447      1.058
 S1   C4 #21     H41   15   20    5    0     114.188    114.339     -0.151      0.000      0.562
 N1   C4 #21     C5    10   20   20    4      86.977     87.497     -0.520      0.009      1.468
 N1   C4 #21     H41   10   20    5    0     112.759    112.010      0.749      0.008      0.663
 C5   C4 #21     H41   20   20    5    0     113.186    113.940     -0.754      0.007      0.564
 N2   C5 #22     C4    10   20   20    0     118.931    113.170      5.761      0.721      1.032
 N2   C5 #22     C6    10   20    3    0     116.013    113.988      2.025      0.090      1.016
 N2   C5 #22     H51   10   20    5    0     110.316    112.010     -1.694      0.042      0.663
 C4   C5 #22     C6    20   20    3    4      84.657     88.961     -4.304      0.637      1.524
 C4   C5 #22     H51   20   20    5    0     113.458    113.940     -0.482      0.003      0.564
 C6   C5 #22     H51    3   20    5    0     111.286    112.989     -1.703      0.040      0.624
 O1   C6 #23     N1     7    3   10    0     133.191    127.152      6.039      0.694      0.907
 O1   C6 #23     C5     7    3   20    0     135.928    129.492      6.436      0.618      0.713
 N1   C6 #23     C5    10    3   20    4      90.605     92.724     -2.119      0.134      1.338
 O2   C7 #24     O3     7    3    6    0     121.525    124.425     -2.900      0.217      1.155
 O2   C7 #24     C3     7    3    2    1     126.234    122.623      3.611      0.261      0.936
 O3   C7 #24     C3     6    3    2    1     112.134    106.510      5.624      0.621      0.932
 O4   C8 #25     N2     7    3   10    0     123.973    127.152     -3.179      0.205      0.907
 O4   C8 #25     C9     7    3    3    1     120.983    117.024      3.959      0.307      0.919
 N2   C8 #25     C9    10    3    3    1     114.984    110.421      4.563      0.499      1.129
 N3   C9 #26     C8     9    3    3    1     122.655    115.704      6.951      1.058      1.050
 N3   C9 #26     C11    9    3   64    1     117.231    117.060      0.171      0.001      1.053
 C8   C9 #26     C11    3    3   64    2     120.092    118.840      1.252      0.030      0.880
 O5   C10 #27    H103   6    1    5    0     110.237    108.577      1.660      0.047      0.781
 O5   C10 #27    H1     6    1    5    0     108.384    108.577     -0.193      0.001      0.781
 O5   C10 #27    H2     6    1    5    0     110.232    108.577      1.655      0.046      0.781
 H103 C10 #27    H1     5    1    5    0     108.842    108.836      0.006      0.000      0.516
 H103 C10 #27    H2     5    1    5    0     110.252    108.836      1.416      0.022      0.516
 H1   C10 #27    H2     5    1    5    0     108.846    108.836      0.010      0.000      0.516
 N4   C11 #28    C9    66   64    3    1     121.232    121.821     -0.589      0.007      0.949
 N4   C11 #28    C12   66   64   63    0     113.378    111.621      1.757      0.069      1.038
 C9   C11 #28    C12    3   64   63    1     125.386    124.890      0.496      0.004      0.828
 S2   C12 #29    C11   44   63   64    0     110.554    108.480      2.074      0.079      0.853
 S2   C12 #29    H121  44   63    5    0     120.253    126.141     -5.888      0.311      0.393
 C11  C12 #29    H121  64   63    5    0     129.192    131.721     -2.529      0.082      0.577
 S2   C13 #30    N4    44   63   66    0     115.368    114.516      0.852      0.014      0.854
 S2   C13 #30    N5    44   63   40    0     121.582    125.881     -4.299      0.393      0.943
 N4   C13 #30    N5    66   63   40    0     123.040    130.926     -7.886      1.352      0.940
 S3   C14 #31    C2    15    1    2    0     112.715    109.560      3.155      0.230      1.078
 S3   C14 #31    H141  15    1    5    0     106.908    109.609     -2.701      0.094      0.576
 S3   C14 #31    H142  15    1    5    0     107.581    109.609     -2.028      0.053      0.576
 C2   C14 #31    H141   2    1    5    0     113.998    110.292      3.706      0.185      0.632
 C2   C14 #31    H142   2    1    5    0     108.653    110.292     -1.639      0.038      0.632
 H141 C14 #31    H142   5    1    5    0     106.637    108.836     -2.199      0.056      0.516
 S3   C15 #32    N6    15   63   39    0     123.905    117.958      5.947      0.791      1.064
 S3   C15 #32    N9    15   63   66    0     127.552    124.490      3.062      0.194      0.962
 N6   C15 #32    N9    39   63   66    0     108.541    110.865     -2.324      0.122      1.012
 N6   C16 #33    H4    39    1    5    0     108.714    106.299      2.415      0.102      0.811
 N6   C16 #33    H5    39    1    5    0     108.758    106.299      2.459      0.106      0.811
 N6   C16 #33    H6    39    1    5    0     109.618    106.299      3.319      0.191      0.811
 H4   C16 #33    H5     5    1    5    0     110.711    108.836      1.875      0.039      0.516
 H4   C16 #33    H6     5    1    5    0     109.533    108.836      0.697      0.005      0.516
 H5   C16 #33    H6     5    1    5    0     109.487    108.836      0.651      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =    27.2698


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     1   15   20    0      93.176     -1.737      0.010     -0.013      0.300
 C4   S1 #1      C1    20   15    1    0      93.176     -1.737     -0.005      0.006      0.300
 C12  S2 #2      C13   63   44   63    0      89.707      1.212     -0.003     -0.006      0.591
 C13  S2 #2      C12   63   44   63    0      89.707      1.212     -0.004     -0.008      0.591
 C14  S3 #3      C15    1   15   63    0     101.684      3.354      0.018      0.046      0.300
 C15  S3 #3      C14   63   15    1    0     101.684      3.354     -0.008     -0.021      0.300
 C7   O3 #6      H31    3    6   24    0     102.397     -9.551     -0.008      0.043      0.215
 H31  O3 #6      C7    24    6    3    0     102.397     -9.551      0.000      0.000      0.064
 N3   O5 #8      C10    9    6    1    0     108.377      1.881      0.005      0.008      0.300
 C10  O5 #8      N3     1    6    9    0     108.377      1.881      0.006      0.008      0.300
 C3   N1 #9      C4     2   10   20    0     125.470     13.926      0.005      0.052      0.300
 C4   N1 #9      C3    20   10    2    0     125.470     13.926     -0.005     -0.056      0.300
 C3   N1 #9      C6     2   10    3    0     130.384      9.681      0.005      0.036      0.300
 C6   N1 #9      C3     3   10    2    0     130.384      9.681     -0.013     -0.094      0.300
 C4   N1 #9      C6    20   10    3    4      96.716      3.367     -0.005     -0.014      0.300
 C6   N1 #9      C4     3   10   20    4      96.716      3.367     -0.013     -0.033      0.300
 C5   N2 #10     C8    20   10    3    0     121.393     -1.147      0.028     -0.024      0.300
 C8   N2 #10     C5     3   10   20    0     121.393     -1.147      0.010     -0.008      0.300
 C5   N2 #10     H21   20   10   28    0     120.804     -2.590      0.028     -0.054      0.300
 H21  N2 #10     C5    28   10   20    0     120.804     -2.590      0.004     -0.002      0.100
 C8   N2 #10     H21    3   10   28    0     115.996     -4.281      0.010     -0.014      0.137
 H21  N2 #10     C8    28   10    3    0     115.996     -4.281      0.004     -0.003      0.066
 O5   N3 #11     C9     6    9    3    0     112.901      6.029      0.005      0.024      0.300
 C9   N3 #11     O5     3    9    6    0     112.901      6.029      0.015      0.070      0.300
 C11  N4 #12     C13   64   66   63    0     110.980      7.201      0.030     -0.092     -0.173
 C13  N4 #12     C11   63   66   64    0     110.980      7.201     -0.006     -0.022      0.213
 C13  N5 #13     H510  63   40   28    0     114.613     -1.575     -0.005      0.006      0.300
 H510 N5 #13     C13   28   40   63    0     114.613     -1.575     -0.004      0.001      0.100
 C13  N5 #13     H520  63   40   28    0     117.331      1.143     -0.005     -0.005      0.300
 H520 N5 #13     C13   28   40   63    0     117.331      1.143     -0.006     -0.002      0.100
 H510 N5 #13     H520  28   40   28    0     113.803      4.643     -0.004     -0.004      0.094
 H520 N5 #13     H510  28   40   28    0     113.803      4.643     -0.006     -0.006      0.094
 N7   N6 #14     C15   65   39   63    0     109.411     -2.676      0.005     -0.018      0.506
 C15  N6 #14     N7    63   39   65    0     109.411     -2.676      0.000      0.000      0.741
 N7   N6 #14     C16   65   39    1    0     120.679      2.630      0.005      0.011      0.300
 C16  N6 #14     N7     1   39   65    0     120.679      2.630     -0.009     -0.019      0.300
 C15  N6 #14     C16   63   39    1    0     129.910      6.530      0.000      0.000      0.500
 C16  N6 #14     C15    1   39   63    0     129.910      6.530     -0.009     -0.049      0.313
 N6   N7 #15     N8    39   65   66    0     105.124     -1.236      0.005     -0.007      0.397
 N8   N7 #15     N6    66   65   39    0     105.124     -1.236      0.004     -0.003      0.258
 N7   N8 #16     N9    65   66   66    0     111.077     -0.229      0.004      0.000      0.199
 N9   N8 #16     N7    66   66   65    0     111.077     -0.229      0.007      0.000      0.101
 N8   N9 #17     C15   66   66   63    0     105.846     -0.889      0.007     -0.001      0.077
 C15  N9 #17     N8    63   66   66    0     105.846     -0.889     -0.001      0.001      0.234
 S1   C1 #18     C2    15    1    2    0     112.872      3.312      0.010      0.042      0.500
 C2   C1 #18     S1     2    1   15    0     112.872      3.312      0.035      0.086      0.300
 S1   C1 #18     H11   15    1    5    0     105.889     -3.720      0.010     -0.024      0.255
 H11  C1 #18     S1     5    1   15    0     105.889     -3.720      0.002      0.000      0.018
 S1   C1 #18     H12   15    1    5    0     109.236     -0.373      0.010     -0.002      0.255
 H12  C1 #18     S1     5    1   15    0     109.236     -0.373      0.002      0.000      0.018
 C2   C1 #18     H11    2    1    5    0     110.184     -0.108      0.035     -0.002      0.234
 H11  C1 #18     C2     5    1    2    0     110.184     -0.108      0.002      0.000      0.088
 C2   C1 #18     H12    2    1    5    0     110.464      0.172      0.035      0.003      0.234
 H12  C1 #18     C2     5    1    2    0     110.464      0.172      0.002      0.000      0.088
 H11  C1 #18     H12    5    1    5    0     107.991     -0.845      0.002     -0.001      0.115
 H12  C1 #18     H11    5    1    5    0     107.991     -0.845      0.002     -0.001      0.115
 C1   C2 #19     C3     1    2    2    0     122.225      0.084      0.035      0.001      0.203
 C3   C2 #19     C1     2    2    1    0     122.225      0.084      0.024      0.001      0.207
 C1   C2 #19     C14    1    2    1    0     114.381     -3.662      0.035     -0.080      0.250
 C14  C2 #19     C1     1    2    1    0     114.381     -3.662      0.036     -0.083      0.250
 C3   C2 #19     C14    2    2    1    0     123.314      1.173      0.024      0.014      0.207
 C14  C2 #19     C3     1    2    2    0     123.314      1.173      0.036      0.022      0.203
 N1   C3 #20     C2    10    2    2    0     121.780      0.952      0.005      0.004      0.300
 C2   C3 #20     N1     2    2   10    0     121.780      0.952      0.024      0.017      0.300
 N1   C3 #20     C7    10    2    3    1     115.481     -0.217      0.005     -0.001      0.300
 C7   C3 #20     N1     3    2   10    1     115.481     -0.217      0.024     -0.004      0.300
 C2   C3 #20     C7     2    2    3    2     122.738     11.441      0.024      0.105      0.155
 C7   C3 #20     C2     3    2    2    2     122.738     11.441      0.024      0.077      0.112
 S1   C4 #21     N1    15   20   10    0     108.604     -0.921     -0.005      0.006      0.500
 N1   C4 #21     S1    10   20   15    0     108.604     -0.921     -0.005      0.004      0.300
 S1   C4 #21     C5    15   20   20    0     117.925      8.132     -0.005     -0.051      0.500
 C5   C4 #21     S1    20   20   15    0     117.925      8.132      0.035      0.214      0.300
 S1   C4 #21     H41   15   20    5    0     114.188     -0.151     -0.005      0.001      0.350
 H41  C4 #21     S1     5   20   15    0     114.188     -0.151      0.003      0.000      0.050
 N1   C4 #21     C5    10   20   20    4      86.977     -0.520     -0.005      0.002      0.300
 C5   C4 #21     N1    20   20   10    4      86.977     -0.520      0.035     -0.014      0.300
 N1   C4 #21     H41   10   20    5    0     112.759      0.749     -0.005     -0.003      0.300
 H41  C4 #21     N1     5   20   10    0     112.759      0.749      0.003      0.001      0.100
 C5   C4 #21     H41   20   20    5    0     113.186     -0.754      0.035     -0.005      0.079
 H41  C4 #21     C5     5   20   20    0     113.186     -0.754      0.003     -0.001      0.101
 N2   C5 #22     C4    10   20   20    0     118.931      5.761      0.028      0.120      0.300
 C4   C5 #22     N2    20   20   10    0     118.931      5.761      0.035      0.152      0.300
 N2   C5 #22     C6    10   20    3    0     116.013      2.025      0.028      0.042      0.300
 C6   C5 #22     N2     3   20   10    0     116.013      2.025      0.025      0.038      0.300
 N2   C5 #22     H51   10   20    5    0     110.316     -1.694      0.028     -0.035      0.300
 H51  C5 #22     N2     5   20   10    0     110.316     -1.694      0.005     -0.002      0.100
 C4   C5 #22     C6    20   20    3    4      84.657     -4.304      0.035     -0.165      0.437
 C6   C5 #22     C4     3   20   20    4      84.657     -4.304      0.025     -0.166      0.607
 C4   C5 #22     H51   20   20    5    0     113.458     -0.482      0.035     -0.003      0.079
 H51  C5 #22     C4     5   20   20    0     113.458     -0.482      0.005     -0.001      0.101
 C6   C5 #22     H51    3   20    5    0     111.286     -1.703      0.025      0.005     -0.049
 H51  C5 #22     C6     5   20    3    0     111.286     -1.703      0.005     -0.004      0.171
 O1   C6 #23     N1     7    3   10    0     133.191      6.039     -0.013     -0.157      0.771
 N1   C6 #23     O1    10    3    7    0     133.191      6.039     -0.013     -0.069      0.353
 O1   C6 #23     C5     7    3   20    0     135.928      6.436     -0.013     -0.187      0.865
 C5   C6 #23     O1    20    3    7    0     135.928      6.436      0.025     -0.074     -0.181
 N1   C6 #23     C5    10    3   20    4      90.605     -2.119     -0.013      0.021      0.300
 C5   C6 #23     N1    20    3   10    4      90.605     -2.119      0.025     -0.040      0.300
 O2   C7 #24     O3     7    3    6    0     121.525     -2.900     -0.005      0.020      0.578
 O3   C7 #24     O2     6    3    7    0     121.525     -2.900     -0.008      0.030      0.494
 O2   C7 #24     C3     7    3    2    1     126.234      3.611     -0.005     -0.034      0.794
 C3   C7 #24     O2     2    3    7    1     126.234      3.611      0.024      0.046      0.214
 O3   C7 #24     C3     6    3    2    1     112.134      5.624     -0.008     -0.055      0.473
 C3   C7 #24     O3     2    3    6    1     112.134      5.624      0.024      0.145      0.429
 O4   C8 #25     N2     7    3   10    0     123.973     -3.179      0.001     -0.008      0.771
 N2   C8 #25     O4    10    3    7    0     123.973     -3.179      0.010     -0.027      0.353
 O4   C8 #25     C9     7    3    3    1     120.983      3.959      0.001      0.011      0.866
 C9   C8 #25     O4     3    3    7    1     120.983      3.959      0.043     -0.040     -0.093
 N2   C8 #25     C9    10    3    3    1     114.984      4.563      0.010      0.033      0.300
 C9   C8 #25     N2     3    3   10    1     114.984      4.563      0.043      0.149      0.300
 N3   C9 #26     C8     9    3    3    1     122.655      6.951      0.015      0.081      0.300
 C8   C9 #26     N3     3    3    9    1     122.655      6.951      0.043      0.227      0.300
 N3   C9 #26     C11    9    3   64    2     117.231      0.171      0.015      0.002      0.300
 C11  C9 #26     N3    64    3    9    2     117.231      0.171      0.036      0.005      0.300
 C8   C9 #26     C11    3    3   64    3     120.092      1.252      0.043      0.041      0.300
 C11  C9 #26     C8    64    3    3    3     120.092      1.252      0.036      0.034      0.300
 O5   C10 #27    H103   6    1    5    0     110.237      1.660      0.006      0.010      0.436
 H103 C10 #27    O5     5    1    6    0     110.237      1.660      0.001      0.000      0.013
 O5   C10 #27    H1     6    1    5    0     108.384     -0.193      0.006     -0.001      0.436
 H1   C10 #27    O5     5    1    6    0     108.384     -0.193      0.000      0.000      0.013
 O5   C10 #27    H2     6    1    5    0     110.232      1.655      0.006      0.010      0.436
 H2   C10 #27    O5     5    1    6    0     110.232      1.655      0.001      0.000      0.013
 H103 C10 #27    H1     5    1    5    0     108.842      0.006      0.001      0.000      0.115
 H1   C10 #27    H103   5    1    5    0     108.842      0.006      0.000      0.000      0.115
 H103 C10 #27    H2     5    1    5    0     110.252      1.416      0.001      0.001      0.115
 H2   C10 #27    H103   5    1    5    0     110.252      1.416      0.001      0.001      0.115
 H1   C10 #27    H2     5    1    5    0     108.846      0.010      0.000      0.000      0.115
 H2   C10 #27    H1     5    1    5    0     108.846      0.010      0.001      0.000      0.115
 N4   C11 #28    C9    66   64    3    1     121.232     -0.589      0.030     -0.013      0.300
 C9   C11 #28    N4     3   64   66    1     121.232     -0.589      0.036     -0.016      0.300
 N4   C11 #28    C12   66   64   63    0     113.378      1.757      0.030      0.010      0.078
 C12  C11 #28    N4    63   64   66    0     113.378      1.757      0.008      0.006      0.171
 C9   C11 #28    C12    3   64   63    1     125.386      0.496      0.036      0.013      0.300
 C12  C11 #28    C9    63   64    3    1     125.386      0.496      0.008      0.003      0.300
 S2   C12 #29    C11   44   63   64    0     110.554      2.074     -0.003     -0.010      0.581
 C11  C12 #29    S2    64   63   44    0     110.554      2.074      0.008      0.017      0.426
 S2   C12 #29    H121  44   63    5    0     120.253     -5.888     -0.003      0.022      0.446
 H121 C12 #29    S2     5   63   44    0     120.253     -5.888      0.001      0.000     -0.015
 C11  C12 #29    H121  64   63    5    0     129.192     -2.529      0.008     -0.018      0.370
 H121 C12 #29    C11    5   63   64    0     129.192     -2.529      0.001      0.000      0.055
 S2   C13 #30    N4    44   63   66    0     115.368      0.852     -0.004     -0.005      0.542
 N4   C13 #30    S2    66   63   44    0     115.368      0.852     -0.006     -0.004      0.365
 S2   C13 #30    N5    44   63   40    0     121.582     -4.299     -0.004      0.023      0.500
 N5   C13 #30    S2    40   63   44    0     121.582     -4.299     -0.005      0.017      0.300
 N4   C13 #30    N5    66   63   40    0     123.040     -7.886     -0.006      0.034      0.300
 N5   C13 #30    N4    40   63   66    0     123.040     -7.886     -0.005      0.032      0.300
 S3   C14 #31    C2    15    1    2    0     112.715      3.155      0.018      0.072      0.500
 C2   C14 #31    S3     2    1   15    0     112.715      3.155      0.036      0.086      0.300
 S3   C14 #31    H141  15    1    5    0     106.908     -2.701      0.018     -0.032      0.255
 H141 C14 #31    S3     5    1   15    0     106.908     -2.701     -0.001      0.000      0.018
 S3   C14 #31    H142  15    1    5    0     107.581     -2.028      0.018     -0.024      0.255
 H142 C14 #31    S3     5    1   15    0     107.581     -2.028      0.003      0.000      0.018
 C2   C14 #31    H141   2    1    5    0     113.998      3.706      0.036      0.079      0.234
 H141 C14 #31    C2     5    1    2    0     113.998      3.706     -0.001     -0.001      0.088
 C2   C14 #31    H142   2    1    5    0     108.653     -1.639      0.036     -0.035      0.234
 H142 C14 #31    C2     5    1    2    0     108.653     -1.639      0.003     -0.001      0.088
 H141 C14 #31    H142   5    1    5    0     106.637     -2.199     -0.001      0.001      0.115
 H142 C14 #31    H141   5    1    5    0     106.637     -2.199      0.003     -0.002      0.115
 S3   C15 #32    N6    15   63   39    0     123.905      5.947     -0.008     -0.062      0.500
 N6   C15 #32    S3    39   63   15    0     123.905      5.947      0.000      0.000      0.300
 S3   C15 #32    N9    15   63   66    0     127.552      3.062     -0.008     -0.032      0.500
 N9   C15 #32    S3    66   63   15    0     127.552      3.062     -0.001     -0.003      0.300
 N6   C15 #32    N9    39   63   66    0     108.541     -2.324      0.000      0.000      0.436
 N9   C15 #32    N6    66   63   39    0     108.541     -2.324     -0.001      0.004      0.525
 N6   C16 #33    H4    39    1    5    0     108.714      2.415     -0.009     -0.035      0.607
 H4   C16 #33    N6     5    1   39    0     108.714      2.415      0.000      0.000      0.092
 N6   C16 #33    H5    39    1    5    0     108.758      2.459     -0.009     -0.035      0.607
 H5   C16 #33    N6     5    1   39    0     108.758      2.459      0.000      0.000      0.092
 N6   C16 #33    H6    39    1    5    0     109.618      3.319     -0.009     -0.048      0.607
 H6   C16 #33    N6     5    1   39    0     109.618      3.319      0.000      0.000      0.092
 H4   C16 #33    H5     5    1    5    0     110.711      1.875      0.000      0.000      0.115
 H5   C16 #33    H4     5    1    5    0     110.711      1.875      0.000      0.000      0.115
 H4   C16 #33    H6     5    1    5    0     109.533      0.697      0.000      0.000      0.115
 H6   C16 #33    H4     5    1    5    0     109.533      0.697      0.000      0.000      0.115
 H5   C16 #33    H6     5    1    5    0     109.487      0.651      0.000      0.000      0.115
 H6   C16 #33    H5     5    1    5    0     109.487      0.651      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2595


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   C4   C6 #23         2 10 20  3        27.548      -0.333     -0.020
 C3   N1   C6   C4 #21         2 10  3 20       -29.637      -0.385     -0.020
 C4   N1   C6   C3 #20        20 10  3  2        22.288      -0.218     -0.020
 C5   N2   C8   H21 #39       20 10  3 28        13.627      -0.081     -0.020
 C5   N2   H21  C8 #25        20 10 28  3       -13.541      -0.080     -0.020
 C8   N2   H21  C5 #22         3 10 28 20        12.929      -0.073     -0.020
 C13  N5   H510 H520 #43      63 40 28 28        36.938      -0.209     -0.007
 C13  N5   H520 H510 #42      63 40 28 28       -37.952      -0.221     -0.007
 H510 N5   H520 C13 #30       28 40 28 63        36.665      -0.206     -0.007
 N7   N6   C15  C16 #33       65 39 63  1         0.119       0.000      0.020
 N7   N6   C16  C15 #32       65 39  1 63        -0.131       0.000      0.020
 C15  N6   C16  N7 #15        63 39  1 65         0.147       0.000      0.020
 C1   C2   C3   C14 #31        1  2  2  1         2.868       0.005      0.030
 C1   C2   C14  C3 #20         1  2  1  2        -2.664       0.005      0.030
 C3   C2   C14  C1 #18         2  2  1  1         2.903       0.006      0.030
 N1   C3   C2   C7 #24        10  2  2  3         0.220       0.000      0.020
 N1   C3   C7   C2 #19        10  2  3  2        -0.207       0.000      0.020
 C2   C3   C7   N1 #9          2  2  3 10         0.223       0.000      0.020
 O1   C6   N1   C5 #22         7  3 10 20         5.488       0.085      0.129
 O1   C6   C5   N1 #9          7  3 20 10        -5.753       0.094      0.129
 N1   C6   C5   O1 #4         10  3 20  7         3.998       0.045      0.129
 O2   C7   O3   C3 #20         7  3  6  2         3.287       0.030      0.127
 O2   C7   C3   O3 #6          7  3  2  6        -3.474       0.034      0.127
 O3   C7   C3   O2 #5          6  3  2  7         3.025       0.025      0.127
 O4   C8   N2   C9 #26         7  3 10  3         2.544       0.018      0.130
 O4   C8   C9   N2 #10         7  3  3 10        -2.461       0.017      0.130
 N2   C8   C9   O4 #7         10  3  3  7         2.327       0.015      0.130
 N3   C9   C8   C11 #28        9  3  3 64        -1.528       0.007      0.130
 N3   C9   C11  C8 #25         9  3 64  3         1.447       0.006      0.130
 C8   C9   C11  N3 #11         3  3 64  9        -1.487       0.006      0.130
 N4   C11  C9   C12 #29       66 64  3 63        -0.665       0.000      0.040
 N4   C11  C12  C9 #26        66 64 63  3         0.620       0.000      0.040
 C9   C11  C12  N4 #12         3 64 63 66        -0.698       0.000      0.040
 S2   C12  C11  H121 #41      44 63 64  5         0.390       0.000      0.014
 S2   C12  H121 C11 #28       44 63  5 64        -0.423       0.000      0.014
 C11  C12  H121 S2 #2         64 63  5 44         0.471       0.000      0.014
 S2   C13  N4   N5 #13        44 63 66 40         0.944       0.001      0.050
 S2   C13  N5   N4 #12        44 63 40 66        -1.002       0.001      0.050
 N4   C13  N5   S2 #2         66 63 40 44         1.018       0.001      0.050
 S3   C15  N6   N9 #17        15 63 39 66         0.465       0.000      0.050
 S3   C15  N9   N6 #14        15 63 66 39        -0.486       0.000      0.050
 N6   C15  N9   S3 #3         39 63 66 15         0.407       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.4033


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #18     C2 #19     C3       15   1   2   2     0      25.433    -0.402   0.000   0.000  -0.650
 S1   C1 #18     C2 #19     C14      15   1   2   1     0    -151.418     0.000   0.000   0.000   0.000
 S1   C4 #21     N1 #9      C3       15  20  10   2     0     -41.900     0.000   0.000   0.000   0.000
 S1   C4 #21     N1 #9      C6       15  20  10   3     0     110.345     0.000   0.000   0.000   0.000
 S1   C4 #21     C5 #22     N2       15  20  20  10     0      14.441     0.173   0.000   0.000   0.200
 S1   C4 #21     C5 #22     C6       15  20  20   3     0    -102.406     0.160   0.000   0.000   0.200
 S1   C4 #21     C5 #22     H51      15  20  20   5     0     146.686     0.117   0.000   0.000   0.200
 S2   C12 #29    C11 #28    N4       44  63  64  66     0       0.275     0.000   0.000   7.000   0.000
 S2   C12 #29    C11 #28    C9       44  63  64   3     0     179.515     0.001   0.000   7.000   0.000
 S2   C13 #30    N4 #12     C11      44  63  66  64     0       1.256     0.003   0.000   7.000   0.000
 S2   C13 #30    N5 #13     H510     44  63  40  28     0     161.897     0.348   0.000   3.600   0.000
 S2   C13 #30    N5 #13     H520     44  63  40  28     0      24.465     0.617   0.000   3.600   0.000
 S3   C14 #31    C2 #19     C1       15   1   2   1     0     -55.734     0.000   0.000   0.000   0.000
 S3   C14 #31    C2 #19     C3       15   1   2   2     0     127.454    -0.626   0.000   0.000  -0.650
 S3   C15 #32    N6 #14     N7       15  63  39  65     0    -179.192     0.001   0.000   4.000   0.000
 S3   C15 #32    N6 #14     C16      15  63  39   1     0       0.652     0.001   0.000   4.000   0.000
 S3   C15 #32    N9 #17     N8       15  63  66  66     0     179.293     0.001   0.000   7.000   0.000
 O1   C6 #23     N1 #9      C3        7   3  10   2     0     -16.207     0.467   0.000   6.000   0.000
 O1   C6 #23     N1 #9      C4        7   3  10  20     0    -166.345     0.334   0.000   6.000   0.000
 O1   C6 #23     C5 #22     N2        7   3  20  10     0      47.011     0.259   0.000   0.400   0.400
 O1   C6 #23     C5 #22     C4        7   3  20  20     0     166.680     0.000   0.000   0.000   0.000
 O1   C6 #23     C5 #22     H51       7   3  20   5     0     -80.200    -0.033   0.000   0.000  -0.131
 O2   C7 #24     O3 #6      H31       7   3   6  24     0      -2.803     1.618   1.662   6.152  -0.058
 O2   C7 #24     C3 #20     N1        7   3   2  10     1      47.960     1.379   0.000   2.500   0.000
 O2   C7 #24     C3 #20     C2        7   3   2   2     1    -131.794     1.160   0.362   1.978   0.000
 O3   C7 #24     C3 #20     N1        6   3   2  10     1    -128.290     1.540   0.000   2.500   0.000
 O3   C7 #24     C3 #20     C2        6   3   2   2     1      51.957     0.794  -0.143   1.466   0.000
 O4   C8 #25     N2 #10     C5        7   3  10  20     0       3.167     0.018   0.000   6.000   0.000
 O4   C8 #25     N2 #10     H21       7   3  10  28     0     167.971     0.188   1.435   4.975  -0.454
 O4   C8 #25     C9 #26     N3        7   3   3   9     1    -131.235     0.339   0.000   0.600   0.000
 O4   C8 #25     C9 #26     C11       7   3   3  64     1      50.532     0.358   0.000   0.600   0.000
 O5   N3 #11     C9 #26     C8        6   9   3   3     0       2.391     0.028   0.000  16.000   0.000
 O5   N3 #11     C9 #26     C11       6   9   3  64     0    -179.328     0.002   0.000  16.000   0.000
 N1   C3 #20     C2 #19     C1       10   2   2   1     0       8.535     0.264   0.000  12.000   0.000
 N1   C3 #20     C2 #19     C14      10   2   2   1     0    -174.897     0.095   0.000  12.000   0.000
 N1   C4 #21     S1 #1      C1       10  20  15   1     0      60.294     0.000   0.000   0.000   0.336
 N1   C4 #21     C5 #22     N2       10  20  20  10     0     123.927     0.198   0.000   0.000   0.200
 N1   C4 #21     C5 #22     C6       10  20  20   3     4       7.080     0.000   0.000   0.000   0.000
 N1   C4 #21     C5 #22     H51      10  20  20   5     0    -103.828     0.166   0.000   0.000   0.200
 N1   C6 #23     C5 #22     N2       10   3  20  10     0    -127.236    -0.289   0.000   0.000  -0.300
 N1   C6 #23     C5 #22     C4       10   3  20  20     4      -7.567    -0.288   0.000   0.000  -0.300
 N1   C6 #23     C5 #22     H51      10   3  20   5     0     105.553    -0.259   0.000   0.000  -0.300
 N2   C5 #22     C4 #21     H41      10  20  20   5     0    -122.570     0.199   0.000   0.000   0.200
 N2   C8 #25     C9 #26     N3       10   3   3   9     1      51.480     0.367   0.000   0.600   0.000
 N2   C8 #25     C9 #26     C11      10   3   3  64     1    -126.753     0.385   0.000   0.600   0.000
 N3   O5 #8      C10 #27    H103      9   6   1   5     0      60.880     0.000   0.000   0.000   0.200
 N3   O5 #8      C10 #27    H1        9   6   1   5     0     179.908     0.000   0.000   0.000   0.200
 N3   O5 #8      C10 #27    H2        9   6   1   5     0     -61.062     0.000   0.000   0.000   0.200
 N3   C9 #26     C11 #28    N4        9   3  64  66     1      -1.821     0.003   0.000   2.500   0.000
 N3   C9 #26     C11 #28    C12       9   3  64  63     1     178.995     0.001   0.000   2.500   0.000
 N4   C11 #28    C9 #26     C8       66  64   3   3     1     176.506     0.009   0.000   2.500   0.000
 N4   C11 #28    C12 #29    H121     66  64  63   5     0     179.771     0.000   0.000   7.000   0.000
 N4   C13 #30    S2 #2      C12      66  63  44  63     0      -0.948     0.002   0.000   7.000   0.000
 N4   C13 #30    N5 #13     H510     66  63  40  28     0     -16.908     0.305   0.000   3.600   0.000
 N4   C13 #30    N5 #13     H520     66  63  40  28     0    -154.340     0.675   0.000   3.600   0.000
 N5   C13 #30    S2 #2      C12      40  63  44  63     0    -179.839     0.000   0.000   7.000   0.000
 N5   C13 #30    N4 #12     C11      40  63  66  64     0    -179.870     0.000   0.000   7.000   0.000
 N6   N7 #15     N8 #16     N9       39  65  66  66     0       0.182     0.000   0.000   7.000   0.000
 N6   C15 #32    S3 #3      C14      39  63  15   1     0    -176.676     0.005   0.000   1.423   0.000
 N6   C15 #32    N9 #17     N8       39  63  66  66     0      -0.194     0.000   0.000   7.000   0.000
 N7   N6 #14     C15 #32    N9       65  39  63  66     0       0.318     0.000   0.000   4.000   0.000
 N7   N6 #14     C16 #33    H4       65  39   1   5     0     118.625     0.000   0.000   0.000   0.000
 N7   N6 #14     C16 #33    H5       65  39   1   5     0    -120.752     0.000   0.000   0.000   0.000
 N7   N6 #14     C16 #33    H6       65  39   1   5     0      -1.078     0.000   0.000   0.000   0.000
 N7   N8 #16     N9 #17     C15      65  66  66  63     0       0.007     0.000   0.000   7.000   0.000
 N8   N7 #15     N6 #14     C15      66  65  39  63     0      -0.301     0.000   0.000   4.000   0.000
 N8   N7 #15     N6 #14     C16      66  65  39   1     0     179.838     0.000   0.000   4.000   0.000
 N9   C15 #32    S3 #3      C14      66  63  15   1     0       3.910     0.007   0.000   1.423   0.000
 N9   C15 #32    N6 #14     C16      66  63  39   1     0    -179.838     0.000   0.000   4.000   0.000
 C1   S1 #1      C4 #21     C5        1  15  20  20     0     156.923     0.108   0.000   0.000   0.336
 C1   S1 #1      C4 #21     H41       1  15  20   5     0     -66.480     0.010   0.000   0.000   0.336
 C1   C2 #19     C3 #20     C7        1   2   2   3     0    -171.727     0.248   0.000  12.000   0.000
 C1   C2 #19     C14 #31    H141      1   2   1   5     0    -177.840     0.000   0.000  -0.184   0.220
 C1   C2 #19     C14 #31    H142      1   2   1   5     0      63.405    -0.145   0.000  -0.184   0.220
 C2   C1 #18     S1 #1      C4        2   1  15  20     0     -54.075     0.010   0.000   0.000   0.400
 C2   C3 #20     N1 #9      C4        2   2  10  20     0       0.982     0.002   0.000   6.000   0.000
 C2   C3 #20     N1 #9      C6        2   2  10   3     0    -141.633     2.312   0.000   6.000   0.000
 C2   C14 #31    S3 #3      C15       2   1  15  63     0     -73.437     0.047   0.000   0.000   0.400
 C3   N1 #9      C4 #21     C5        2  10  20  20     0    -160.392     0.000   0.000   0.000   0.000
 C3   N1 #9      C4 #21     H41       2  10  20   5     0      85.692     0.000   0.000   0.000   0.000
 C3   N1 #9      C6 #23     C5        2  10   3  20     0     158.305     0.820   0.000   6.000   0.000
 C3   C2 #19     C1 #18     H11       2   2   1   5     0     143.575    -0.451   0.501  -0.410  -0.535
 C3   C2 #19     C1 #18     H12       2   2   1   5     0     -97.188    -0.550   0.501  -0.410  -0.535
 C3   C2 #19     C14 #31    H141      2   2   1   5     0       5.347    -0.028   0.501  -0.410  -0.535
 C3   C2 #19     C14 #31    H142      2   2   1   5     0    -113.408    -0.714   0.501  -0.410  -0.535
 C3   C7 #24     O3 #6      H31       2   3   6  24     2     173.648     0.063   0.256   4.519   0.258
 C4   S1 #1      C1 #18     H11      20  15   1   5     0    -174.702     0.008   0.000   0.000   0.400
 C4   S1 #1      C1 #18     H12      20  15   1   5     0      69.229     0.023   0.000   0.000   0.400
 C4   N1 #9      C3 #20     C7       20  10   2   3     2    -178.774     0.003   0.000   6.000   0.000
 C4   N1 #9      C6 #23     C5       20  10   3  20     4       8.167     0.121   0.000   6.000   0.000
 C4   C5 #22     N2 #10     C8       20  20  10   3     0      73.838     0.000   0.000   0.000   0.000
 C4   C5 #22     N2 #10     H21      20  20  10  28     0     -90.242     0.000   0.000   0.000   0.000
 C5   N2 #10     C8 #25     C9       20  10   3   3     2    -179.640     0.000   0.000   6.000   0.000
 C5   C4 #21     N1 #9      C6       20  20  10   3     4      -8.147     0.000   0.000   0.000   0.000
 C6   N1 #9      C3 #20     C7        3  10   2   3     2      38.611     2.337   0.000   6.000   0.000
 C6   N1 #9      C4 #21     H41       3  10  20   5     0    -122.063     0.000   0.000   0.000   0.000
 C6   C5 #22     N2 #10     C8        3  20  10   3     0     172.544     0.000   0.000   0.000   0.000
 C6   C5 #22     N2 #10     H21       3  20  10  28     0       8.464     0.000   0.000   0.000   0.000
 C6   C5 #22     C4 #21     H41       3  20  20   5     0     120.584     0.083   0.000   0.000   0.083
 C7   C3 #20     C2 #19     C14       3   2   2   1     0       4.841     0.085   0.000  12.000   0.000
 C8   N2 #10     C5 #22     H51       3  10  20   5     0     -59.764     0.000   0.000   0.000   0.000
 C8   C9 #26     C11 #28    C12       3   3  64  63     1      -2.678     0.005   0.000   2.500   0.000
 C9   N3 #11     O5 #8      C10       3   9   6   1     0     173.173     0.051   0.000   3.600   0.000
 C9   C8 #25     N2 #10     H21       3   3  10  28     2     -14.836     0.393   0.000   6.000   0.000
 C9   C11 #28    N4 #12     C13       3  64  66  63     0     179.755     0.000   0.000   7.000   0.000
 C9   C11 #28    C12 #29    H121      3  64  63   5     0      -0.989     0.002   0.000   7.000   0.000
 C11  C12 #29    S2 #2      C13      64  63  44  63     0       0.338     0.000   0.000   7.000   0.000
 C12  C11 #28    N4 #12     C13      63  64  66  63     0      -0.969     0.002   0.000   7.000   0.000
 C13  S2 #2      C12 #29    H121     63  44  63   5     0    -179.210     0.001   0.000   7.000   0.000
 C14  C2 #19     C1 #18     H11       1   2   1   5     0     -33.276     0.036   0.000  -0.184   0.220
 C14  C2 #19     C1 #18     H12       1   2   1   5     0      85.961    -0.096   0.000  -0.184   0.220
 C15  S3 #3      C14 #31    H141     63  15   1   5     0      52.584     0.015   0.000   0.000   0.400
 C15  S3 #3      C14 #31    H142     63  15   1   5     0     166.803     0.046   0.000   0.000   0.400
 C15  N6 #14     C16 #33    H4       63  39   1   5     0     -61.204     0.000   0.000   0.000  -0.113
 C15  N6 #14     C16 #33    H5       63  39   1   5     0      59.418     0.000   0.000   0.000  -0.113
 C15  N6 #14     C16 #33    H6       63  39   1   5     0     179.093     0.000   0.000   0.000  -0.113
 H41  C4 #21     C5 #22     H51       5  20  20   5     0       9.676     0.397   0.000   0.000   0.424
 H51  C5 #22     N2 #10     H21       5  20  10  28     0     136.156     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.9342


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.808    29.271    85.596   -56.325   -42.333     9.254

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S3 #3      S1 #1       5.006   -0.174    0.045   -0.219    8.396  4.369  0.268 
 O1 #4      S1 #1       4.350   -0.095    0.043   -0.139   19.228  4.040  0.113 
 O2 #5      O1 #4       3.171   -0.031    0.255   -0.286   33.493  3.493  0.076 
 O3 #6      S3 #3       4.654   -0.075    0.019   -0.095   13.123  4.057  0.117 
 O3 #6      O1 #4       3.723   -0.069    0.038   -0.107   32.606  3.526  0.076 
 O4 #7      S1 #1       3.779   -0.087    0.262   -0.348   22.100  4.040  0.113 
 O4 #7      S2 #2       4.751   -0.064    0.013   -0.078    3.154  4.040  0.113 
 O5 #8      S1 #1       3.527    0.076    0.657   -0.580    9.006  4.057  0.117 
 O5 #8      O4 #7       3.677   -0.071    0.044   -0.116   11.022  3.526  0.076 
 N1 #9      S3 #3       4.977   -0.068    0.012   -0.080    7.444  4.162  0.130 
 N1 #9      O2 #5       2.950    0.476    1.102   -0.627   18.646  3.717  0.070 
 N1 #9      O3 #6       3.418   -0.036    0.221   -0.257   18.393  3.742  0.071 
 N2 #10     S1 #1       3.166    1.680    3.212   -1.532   22.677  4.162  0.130 
 N2 #10     O1 #4       3.226    0.049    0.401   -0.352   28.384  3.717  0.070 
 N2 #10     O5 #8       2.711    1.702    2.845   -1.143   17.092  3.742  0.071 
 N2 #10     N1 #9       3.276    0.146    0.587   -0.441   19.323  3.890  0.072 
 N3 #11     S1 #1       4.603   -0.093    0.030   -0.123   16.364  4.127  0.126 
 N3 #11     S2 #2       4.887   -0.069    0.014   -0.083    2.760  4.127  0.126 
 N3 #11     O4 #7       3.470   -0.063    0.138   -0.201   20.687  3.655  0.072 
 N3 #11     N2 #10      3.001    0.628    1.341   -0.713   27.430  3.841  0.072 
 N4 #12     N3 #11      2.790    1.070    1.973   -0.903   25.431  3.709  0.071 
 N7 #15     S3 #3       3.870   -0.093    0.325   -0.418    7.596  4.162  0.130 
 N8 #16     S3 #3       3.839   -0.097    0.250   -0.347    0.000  4.075  0.118 
 N9 #17     O2 #5       3.610   -0.073    0.061   -0.134   17.485  3.559  0.074 
 N9 #17     N1 #9       4.296   -0.047    0.013   -0.059   10.178  3.767  0.070 
 C1 #18     S3 #3       3.199    1.516    2.966   -1.450   -8.072  4.180  0.128 
 C1 #18     O3 #6       4.328   -0.044    0.011   -0.055  -18.152  3.771  0.068 
 C1 #18     N1 #9       2.893    1.310    2.297   -0.987  -12.275  3.914  0.070 
 C1 #18     N9 #17      4.215   -0.050    0.017   -0.068   -9.693  3.795  0.067 
 C2 #19     O1 #4       4.331   -0.046    0.016   -0.063   11.941  3.916  0.061 
 C2 #19     O2 #5       3.526   -0.016    0.225   -0.241   10.973  3.916  0.061 
 C2 #19     O3 #6       2.928    1.085    1.935   -0.851   15.026  3.936  0.063 
 C2 #19     N6 #14      4.626   -0.048    0.014   -0.062   -6.163  4.095  0.069 
 C2 #19     N8 #16      4.530   -0.041    0.011   -0.052    0.000  3.955  0.063 
 C2 #19     N9 #17      3.234    0.251    0.716   -0.466    9.451  3.955  0.063 
 C3 #20     S1 #1       3.053    3.890    6.281   -2.391   -4.427  4.286  0.134 
 C3 #20     S3 #3       3.904   -0.062    0.430   -0.492   -2.223  4.286  0.134 
 C3 #20     O1 #4       3.085    0.467    1.039   -0.572   -5.588  3.916  0.061 
 C3 #20     N2 #10      4.462   -0.053    0.020   -0.072   -5.949  4.055  0.068 
 C3 #20     N9 #17      3.421    0.052    0.376   -0.324   -3.992  3.955  0.063 
 C4 #21     O1 #4       3.295    0.019    0.327   -0.308  -18.760  3.747  0.067 
 C4 #21     O4 #7       3.392   -0.024    0.230   -0.255  -24.306  3.747  0.067 
 C4 #21     O5 #8       4.320   -0.044    0.011   -0.056   -7.289  3.771  0.068 
 C4 #21     C2 #19      2.923    1.789    2.927   -1.139  -10.233  4.075  0.067 
 C5 #22     O4 #7       2.847    0.870    1.659   -0.789  -13.623  3.747  0.067 
 C5 #22     O5 #8       3.933   -0.064    0.039   -0.103   -5.030  3.771  0.068 
 C5 #22     N3 #11      4.438   -0.045    0.011   -0.056  -10.553  3.867  0.069 
 C5 #22     C1 #18      4.099   -0.064    0.040   -0.104    6.144  3.938  0.068 
 C5 #22     C2 #19      4.198   -0.064    0.045   -0.110   -6.007  4.075  0.067 
 C5 #22     C3 #20      3.407    0.162    0.587   -0.426    2.471  4.075  0.067 
 C6 #23     S1 #1       3.344    0.827    1.959   -1.132  -18.925  4.198  0.129 
 C6 #23     O2 #5       3.291    0.037    0.358   -0.321  -32.688  3.776  0.066 
 C6 #23     O3 #6       3.876   -0.066    0.052   -0.118  -31.725  3.799  0.067 
 C6 #23     C1 #18      4.067   -0.066    0.048   -0.114   17.136  3.961  0.068 
 C6 #23     C2 #19      3.609    0.015    0.320   -0.305  -10.855  4.095  0.067 
 C7 #24     S1 #1       4.472   -0.114    0.057   -0.171  -23.162  4.198  0.129 
 C7 #24     S3 #3       4.477   -0.113    0.056   -0.170  -14.803  4.198  0.129 
 C7 #24     O1 #4       3.069    0.293    0.798   -0.505  -42.821  3.776  0.066 
 C7 #24     N9 #17      3.496   -0.035    0.204   -0.239  -22.341  3.823  0.067 
 C7 #24     C1 #18      3.904   -0.067    0.082   -0.149   16.365  3.961  0.068 
 C7 #24     C4 #21      3.810   -0.064    0.111   -0.175   20.122  3.961  0.068 
 C7 #24     C5 #22      4.345   -0.053    0.020   -0.074   14.820  3.961  0.068 
 C7 #24     C6 #23      3.007    0.969    1.807   -0.838   33.166  3.984  0.068 
 C8 #25     S1 #1       3.578    0.185    0.917   -0.732  -25.775  4.198  0.129 
 C8 #25     S2 #2       4.737   -0.090    0.027   -0.117   -3.496  4.198  0.129 
 C8 #25     O5 #8       2.678    2.204    3.490   -1.286  -12.483  3.799  0.067 
 C8 #25     N1 #9       4.352   -0.053    0.019   -0.072  -18.727  3.938  0.070 
 C8 #25     N4 #12      3.888   -0.066    0.054   -0.119  -22.523  3.823  0.067 
 C8 #25     C4 #21      3.332    0.142    0.560   -0.418   20.508  3.961  0.068 
 C8 #25     C6 #23      3.862   -0.066    0.101   -0.166   23.141  3.984  0.068 
 C9 #26     S1 #1       4.578   -0.105    0.042   -0.147  -17.193  4.198  0.129 
 C9 #26     S2 #2       3.986   -0.114    0.249   -0.363   -2.646  4.198  0.129 
 C9 #26     C5 #22      3.858   -0.066    0.095   -0.161    9.496  3.961  0.068 
 C10 #27    S1 #1       4.304   -0.124    0.088   -0.212   -9.546  4.180  0.128 
 C10 #27    N2 #10      4.062   -0.066    0.043   -0.110  -14.811  3.914  0.070 
 C10 #27    C8 #25      4.094   -0.065    0.044   -0.109   14.134  3.961  0.068 
 C10 #27    C9 #26      3.472    0.026    0.346   -0.320   10.613  3.961  0.068 
 C11 #28    O4 #7       3.068    0.508    1.100   -0.592   -6.428  3.916  0.061 
 C11 #28    O5 #8       3.618   -0.037    0.180   -0.217   -2.080  3.936  0.063 
 C11 #28    N2 #10      3.632   -0.011    0.267   -0.278   -6.255  4.055  0.068 
 C11 #28    N5 #13      3.516    0.050    0.394   -0.343   -8.717  4.055  0.068 
 C11 #28    C10 #27     4.654   -0.044    0.012   -0.056    2.791  4.075  0.067 
 C12 #29    O4 #7       3.072    0.498    1.085   -0.587    6.668  3.916  0.061 
 C12 #29    N2 #10      4.126   -0.067    0.054   -0.121    5.729  4.055  0.068 
 C12 #29    N3 #11      3.668   -0.034    0.206   -0.239    3.780  4.015  0.066 
 C12 #29    N5 #13      3.736   -0.042    0.190   -0.232    6.396  4.055  0.068 
 C12 #29    C8 #25      3.044    1.169    2.082   -0.913   -5.578  4.095  0.067 
 C13 #30    N3 #11      4.081   -0.065    0.054   -0.119  -19.057  4.015  0.066 
 C13 #30    C9 #26      3.610    0.015    0.320   -0.305   16.856  4.095  0.067 
 C14 #31    S1 #1       4.109   -0.127    0.159   -0.286   -9.855  4.180  0.128 
 C14 #31    O2 #5       3.993   -0.058    0.029   -0.088  -17.237  3.747  0.067 
 C14 #31    O3 #6       2.962    0.546    1.197   -0.651  -26.388  3.771  0.068 
 C14 #31    N1 #9       3.790   -0.067    0.105   -0.172   -9.408  3.914  0.070 
 C14 #31    N6 #14      4.081   -0.067    0.048   -0.115    6.970  3.961  0.070 
 C14 #31    N8 #16      4.356   -0.043    0.011   -0.054    0.000  3.795  0.067 
 C14 #31    N9 #17      2.989    0.517    1.151   -0.633  -10.201  3.795  0.067 
 C14 #31    C4 #21      4.438   -0.048    0.014   -0.062   12.043  3.938  0.068 
 C14 #31    C7 #24      2.999    0.930    1.751   -0.821   21.221  3.961  0.068 
 C15 #32    C1 #18      4.008   -0.066    0.082   -0.148    7.307  4.075  0.067 
 C15 #32    C2 #19      3.328    0.460    1.068   -0.607   -4.942  4.193  0.068 
 C15 #32    C3 #20      3.984   -0.060    0.129   -0.189    2.463  4.193  0.068 
 C15 #32    C7 #24      4.323   -0.061    0.033   -0.094   12.993  4.095  0.067 
 C16 #33    S3 #3       3.264    1.129    2.403   -1.275   -5.494  4.180  0.128 
 C16 #33    N8 #16      3.493   -0.041    0.191   -0.232    0.000  3.795  0.067 
 C16 #33    N9 #17      3.578   -0.056    0.142   -0.198   -5.933  3.795  0.067 
 H11 #34    S3 #3       3.168    0.230    0.590   -0.360    0.000  3.929  0.044 
 H11 #34    N1 #9       3.866   -0.024    0.010   -0.035    0.000  3.563  0.030 
 H11 #34    C3 #20      3.335    0.007    0.121   -0.114    0.000  3.793  0.025 
 H11 #34    C4 #21      3.622   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H11 #34    C14 #31     2.636    0.590    1.011   -0.421    0.000  3.599  0.028 
 H12 #35    S3 #3       3.073    0.383    0.821   -0.438    0.000  3.929  0.044 
 H12 #35    N1 #9       3.331   -0.023    0.070   -0.092    0.000  3.563  0.030 
 H12 #35    C3 #20      3.089    0.105    0.292   -0.186    0.000  3.793  0.025 
 H12 #35    C4 #21      2.866    0.180    0.427   -0.246    0.000  3.599  0.028 
 H12 #35    C14 #31     3.024    0.060    0.234   -0.174    0.000  3.599  0.028 
 H12 #35    C15 #32     3.645   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H31 #36    O2 #5       2.196   -0.004    0.072   -0.076  -31.606  2.443  0.019 
 H31 #36    C3 #20      3.155   -0.021    0.081   -0.103    4.795  3.403  0.031 
 H41 #37    O4 #7       3.532   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H41 #37    N2 #10      3.384   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H41 #37    C1 #18      2.905    0.142    0.368   -0.226    0.000  3.599  0.028 
 H41 #37    C2 #19      3.299    0.015    0.137   -0.122    0.000  3.793  0.025 
 H41 #37    C3 #20      3.035    0.146    0.355   -0.209    0.000  3.793  0.025 
 H41 #37    C6 #23      2.901    0.169    0.406   -0.237    0.000  3.633  0.027 
 H41 #37    C8 #25      3.829   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H41 #37    H12 #35     2.703   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H51 #38    S1 #1       3.796   -0.043    0.069   -0.111    0.000  3.929  0.044 
 H51 #38    O1 #4       3.070   -0.028    0.083   -0.111    0.000  3.280  0.036 
 H51 #38    O4 #7       2.851    0.024    0.204   -0.180    0.000  3.280  0.036 
 H51 #38    N1 #9       2.739    0.330    0.656   -0.327    0.000  3.563  0.030 
 H51 #38    C8 #25      2.810    0.279    0.569   -0.290    0.000  3.633  0.027 
 H51 #38    H41 #37     2.436    0.081    0.237   -0.156    0.000  2.970  0.022 
 H21 #39    O5 #8       2.210   -0.003    0.075   -0.078  -11.797  2.469  0.019 
 H21 #39    N3 #11      2.657   -0.017    0.011   -0.028  -23.284  2.561  0.018 
 H21 #39    C4 #21      3.203   -0.033    0.044   -0.077   12.519  3.276  0.033 
 H21 #39    C6 #23      2.743    0.091    0.309   -0.218   19.040  3.299  0.033 
 H21 #39    C9 #26      2.534    0.368    0.730   -0.362   19.114  3.299  0.033 
 H21 #39    C10 #27     3.409   -0.031    0.020   -0.051    9.946  3.276  0.033 
 H103 #40   N3 #11      2.555    0.657    1.125   -0.468    0.000  3.489  0.031 
 H103 #40   C9 #26      3.803   -0.025    0.015   -0.041    0.000  3.633  0.027 
 H121 #41   O4 #7       2.584    0.278    0.618   -0.340  -10.779  3.280  0.036 
 H121 #41   N4 #12      3.373   -0.034    0.033   -0.066   -6.169  3.368  0.034 
 H121 #41   C8 #25      2.878    0.192    0.441   -0.249   10.717  3.633  0.027 
 H121 #41   C9 #26      2.939    0.134    0.351   -0.217    6.698  3.633  0.027 
 H121 #41   C13 #30     3.473   -0.013    0.074   -0.087    4.900  3.793  0.025 
 H510 #42   N4 #12      2.502   -0.018    0.017   -0.036  -22.071  2.494  0.018 
 H520 #43   S2 #2       2.804   -0.030    0.028   -0.058   -2.792  2.793  0.030 
 H141 #44   O2 #5       3.446   -0.033    0.019   -0.052    0.000  3.280  0.036 
 H141 #44   O3 #6       2.398    0.894    1.478   -0.584    0.000  3.325  0.035 
 H141 #44   N9 #17      2.771    0.117    0.356   -0.238    0.000  3.368  0.034 
 H141 #44   C1 #18      3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H141 #44   C3 #20      2.713    0.685    1.114   -0.429    0.000  3.793  0.025 
 H141 #44   C7 #24      2.594    0.781    1.265   -0.485    0.000  3.633  0.027 
 H141 #44   C15 #32     2.829    0.412    0.740   -0.328    0.000  3.793  0.025 
 H142 #45   S1 #1       4.234   -0.038    0.017   -0.054    0.000  3.929  0.044 
 H142 #45   O3 #6       3.239   -0.035    0.049   -0.084    0.000  3.325  0.035 
 H142 #45   C1 #18      2.815    0.240    0.516   -0.276    0.000  3.599  0.028 
 H142 #45   C3 #20      3.183    0.055    0.208   -0.154    0.000  3.793  0.025 
 H142 #45   C7 #24      3.635   -0.027    0.027   -0.055    0.000  3.633  0.027 
 H142 #45   C15 #32     3.694   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H142 #45   H11 #34     2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 H1 #46     S1 #1       3.925   -0.045    0.045   -0.090    0.000  3.929  0.044 
 H1 #46     N3 #11      3.238   -0.022    0.080   -0.101    0.000  3.489  0.031 
 H2 #47     N3 #11      2.556    0.653    1.119   -0.466    0.000  3.489  0.031 
 H2 #47     C9 #26      3.736   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H4 #48     S3 #3       3.226    0.163    0.483   -0.320    0.000  3.929  0.044 
 H4 #48     N7 #15      3.109    0.016    0.160   -0.144    0.000  3.563  0.030 
 H4 #48     C15 #32     2.864    0.349    0.652   -0.303    0.000  3.793  0.025 
 H5 #49     S3 #3       3.212    0.177    0.507   -0.330    0.000  3.929  0.044 
 H5 #49     N7 #15      3.122    0.012    0.152   -0.141    0.000  3.563  0.030 
 H5 #49     C15 #32     2.855    0.365    0.675   -0.309    0.000  3.793  0.025 
 H6 #50     S3 #3       4.331   -0.034    0.013   -0.047    0.000  3.929  0.044 
 H6 #50     N7 #15      2.492    1.062    1.660   -0.598    0.000  3.563  0.030 
 H6 #50     C15 #32     3.388   -0.002    0.100   -0.103    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CETROI01

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           4
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           9
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2         1    C2 #3         1    O1 #4         6
 C3 #5         1    C4 #6         1    C5 #7         1    C6 #8         1
 O2 #9         6    C7 #10        1    C8 #11        4    N1 #12       42
 C9 #13        1    O3 #14        6    O4 #15        6    C10 #16       1
 O5 #17        6    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30      21    H14 #31      21    H15 #32      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       CR     C2 #3       CR     O1 #4       OR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     C6 #8       CR  
 O2 #9       OR     C7 #10      CR     C8 #11      CSP    N1 #12      NSP 
 C9 #13      CR     O3 #14      OR     O4 #15      OR     C10 #16     CR  
 O5 #17      OR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HOR    H14 #31     HOR    H15 #32     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.460    C1 #2      0.430    C2 #3      0.280    O1 #4     -0.560
 C3 #5      0.280    C4 #6      0.280    C5 #7      0.280    C6 #8      0.280
 O2 #9     -0.560    C7 #10     0.510    C8 #11     0.357    N1 #12    -0.557
 C9 #13     0.000    O3 #14    -0.680    O4 #15    -0.680    C10 #16    0.280
 O5 #17    -0.680    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.400    H14 #31    0.400    H15 #32    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 O2 #9      0.000    C7 #10     0.000    C8 #11     0.000    N1 #12     0.000
 C9 #13     0.000    O3 #14     0.000    O4 #15     0.000    C10 #16    0.000
 O5 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    126.08934
 
 Bond Stretching          2.83125
 Angle Bending            5.33037
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.71279
 Bond Torsion
     Rotatable Bonds      1.14558
     Ring Bonds          10.40344
     Total Torsion       11.54902
 Nonbonded
     vdW Repulsion       52.90444
     vdW Attraction     -34.01239
     Net vdW             18.89205
 Electrostatic           86.77386
 
     RMS gradient =  2.65E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         15    1     0      1.840    1.805    0.035     0.237     2.893
 S1 #1      C7 #10        15    1     0      1.827    1.805    0.022     0.094     2.893
 C1 #2      C2 #3          1    1     0      1.545    1.508    0.037     0.391     4.258
 C1 #2      C8 #11         1    4     0      1.476    1.459    0.017     0.090     4.707
 C1 #2      H1 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #3      O1 #4          1    6     0      1.439    1.418    0.021     0.158     5.047
 C2 #3      C9 #13         1    1     0      1.529    1.508    0.021     0.125     4.258
 C2 #3      H2 #19         1    5     0      1.099    1.093    0.006     0.012     4.766
 O1 #4      C3 #5          6    1     0      1.440    1.418    0.022     0.174     5.047
 C3 #5      C4 #6          1    1     0      1.534    1.508    0.026     0.192     4.258
 C3 #5      C7 #10         1    1     0      1.540    1.508    0.032     0.290     4.258
 C3 #5      H3 #20         1    5     0      1.099    1.093    0.006     0.013     4.766
 C4 #6      C5 #7          1    1     0      1.531    1.508    0.023     0.161     4.258
 C4 #6      O3 #14         1    6     0      1.437    1.418    0.019     0.130     5.047
 C4 #6      H4 #21         1    5     0      1.097    1.093    0.004     0.007     4.766
 C5 #7      C6 #8          1    1     0      1.533    1.508    0.025     0.176     4.258
 C5 #7      O4 #15         1    6     0      1.428    1.418    0.010     0.032     5.047
 C5 #7      H5 #22         1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #8      O2 #9          1    6     0      1.442    1.418    0.024     0.200     5.047
 C6 #8      C10 #16        1    1     0      1.532    1.508    0.024     0.169     4.258
 C6 #8      H6 #23         1    5     0      1.098    1.093    0.005     0.009     4.766
 O2 #9      C7 #10         6    1     0      1.428    1.418    0.010     0.039     5.047
 C7 #10     H7 #24         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #11     N1 #12         4   42     0      1.161    1.160    0.001     0.001    16.582
 C9 #13     H8 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H9 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #13     H10 #27        1    5     0      1.096    1.093    0.003     0.003     4.766
 O3 #14     H13 #30        6   21     0      0.978    0.972    0.006     0.020     7.794
 O4 #15     H14 #31        6   21     0      0.979    0.972    0.007     0.028     7.794
 C10 #16    O5 #17         1    6     0      1.430    1.418    0.012     0.048     5.047
 C10 #16    H11 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #16    H12 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 O5 #17     H15 #32        6   21     0      0.977    0.972    0.005     0.013     7.794

      TOTAL BOND STRAIN ENERGY =     2.8313


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C7     1   15    1    0      97.818     97.335      0.483      0.008      1.654
 S1   C1 #2      C2    15    1    1    0     109.580    107.397      2.183      0.076      0.743
 S1   C1 #2      C8    15    1    4    0     111.448    112.432     -0.984      0.022      1.028
 S1   C1 #2      H1    15    1    5    0     106.231    109.609     -3.378      0.147      0.576
 C2   C1 #2      C8     1    1    4    0     112.181    110.265      1.916      0.080      1.006
 C2   C1 #2      H1     1    1    5    0     108.762    110.549     -1.787      0.045      0.636
 C8   C1 #2      H1     4    1    5    0     108.423    111.417     -2.994      0.123      0.615
 C1   C2 #3      O1     1    1    6    0     112.952    108.133      4.819      0.488      0.992
 C1   C2 #3      C9     1    1    1    0     112.418    109.608      2.810      0.144      0.851
 C1   C2 #3      H2     1    1    5    0     109.397    110.549     -1.152      0.019      0.636
 O1   C2 #3      C9     6    1    1    0     107.039    108.133     -1.094      0.026      0.992
 O1   C2 #3      H2     6    1    5    0     108.092    108.577     -0.485      0.004      0.781
 C9   C2 #3      H2     1    1    5    0     106.662    110.549     -3.887      0.216      0.636
 C2   O1 #4      C3     1    6    1    0     112.664    106.926      5.738      0.829      1.197
 O1   C3 #5      C4     6    1    1    0     107.325    108.133     -0.808      0.014      0.992
 O1   C3 #5      C7     6    1    1    0     113.258    108.133      5.125      0.551      0.992
 O1   C3 #5      H3     6    1    5    0     108.434    108.577     -0.143      0.000      0.781
 C4   C3 #5      C7     1    1    1    0     108.443    109.608     -1.165      0.026      0.851
 C4   C3 #5      H3     1    1    5    0     107.835    110.549     -2.714      0.105      0.636
 C7   C3 #5      H3     1    1    5    0     111.335    110.549      0.786      0.009      0.636
 C3   C4 #6      C5     1    1    1    0     111.084    109.608      1.476      0.040      0.851
 C3   C4 #6      O3     1    1    6    0     110.274    108.133      2.141      0.098      0.992
 C3   C4 #6      H4     1    1    5    0     110.665    110.549      0.116      0.000      0.636
 C5   C4 #6      O3     1    1    6    0     108.659    108.133      0.526      0.006      0.992
 C5   C4 #6      H4     1    1    5    0     110.343    110.549     -0.206      0.001      0.636
 O3   C4 #6      H4     6    1    5    0     105.659    108.577     -2.918      0.149      0.781
 C4   C5 #7      C6     1    1    1    0     109.792    109.608      0.184      0.001      0.851
 C4   C5 #7      O4     1    1    6    0     109.120    108.133      0.987      0.021      0.992
 C4   C5 #7      H5     1    1    5    0     109.127    110.549     -1.422      0.028      0.636
 C6   C5 #7      O4     1    1    6    0     111.211    108.133      3.078      0.202      0.992
 C6   C5 #7      H5     1    1    5    0     110.313    110.549     -0.236      0.001      0.636
 O4   C5 #7      H5     6    1    5    0     107.217    108.577     -1.360      0.032      0.781
 C5   C6 #8      O2     1    1    6    0     110.485    108.133      2.352      0.118      0.992
 C5   C6 #8      C10    1    1    1    0     111.473    109.608      1.865      0.064      0.851
 C5   C6 #8      H6     1    1    5    0     111.054    110.549      0.505      0.004      0.636
 O2   C6 #8      C10    6    1    1    0     107.461    108.133     -0.672      0.010      0.992
 O2   C6 #8      H6     6    1    5    0     108.257    108.577     -0.320      0.002      0.781
 C10  C6 #8      H6     1    1    5    0     107.969    110.549     -2.580      0.095      0.636
 C6   O2 #9      C7     1    6    1    0     112.206    106.926      5.280      0.705      1.197
 S1   C7 #10     C3    15    1    1    0     109.961    107.397      2.564      0.105      0.743
 S1   C7 #10     O2    15    1    6    0     109.094    112.012     -2.918      0.242      1.273
 S1   C7 #10     H7    15    1    5    0     107.015    109.609     -2.594      0.087      0.576
 C3   C7 #10     O2     1    1    6    0     110.399    108.133      2.266      0.110      0.992
 C3   C7 #10     H7     1    1    5    0     111.219    110.549      0.670      0.006      0.636
 O2   C7 #10     H7     6    1    5    0     109.069    108.577      0.492      0.004      0.781
 C1   C8 #11     N1     1    4   42    0     179.556    180.000     -0.444      0.002      0.463
 C2   C9 #13     H8     1    1    5    0     111.382    110.549      0.833      0.010      0.636
 C2   C9 #13     H9     1    1    5    0     111.691    110.549      1.142      0.018      0.636
 C2   C9 #13     H10    1    1    5    0     109.985    110.549     -0.564      0.004      0.636
 H8   C9 #13     H9     5    1    5    0     109.042    108.836      0.206      0.000      0.516
 H8   C9 #13     H10    5    1    5    0     108.386    108.836     -0.450      0.002      0.516
 H9   C9 #13     H10    5    1    5    0     106.170    108.836     -2.666      0.082      0.516
 C4   O3 #14     H13    1    6   21    0     105.593    106.503     -0.910      0.014      0.793
 C5   O4 #15     H14    1    6   21    0     105.483    106.503     -1.020      0.018      0.793
 C6   C10 #16    O5     1    1    6    0     109.517    108.133      1.384      0.041      0.992
 C6   C10 #16    H11    1    1    5    0     111.742    110.549      1.193      0.020      0.636
 C6   C10 #16    H12    1    1    5    0     111.131    110.549      0.582      0.005      0.636
 O5   C10 #16    H11    6    1    5    0     108.205    108.577     -0.372      0.002      0.781
 O5   C10 #16    H12    6    1    5    0     107.182    108.577     -1.395      0.034      0.781
 H11  C10 #16    H12    5    1    5    0     108.915    108.836      0.079      0.000      0.516
 C10  O5 #17     H15    1    6   21    0     105.616    106.503     -0.887      0.014      0.793

     TOTAL ANGLE STRAIN ENERGY =     5.3304


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C7     1   15    1    0      97.818      0.483      0.035      0.005      0.125
 C7   S1 #1      C1     1   15    1    0      97.818      0.483      0.022      0.003      0.125
 S1   C1 #2      C2    15    1    1    0     109.580      2.183      0.035      0.042      0.217
 C2   C1 #2      S1     1    1   15    0     109.580      2.183      0.037      0.028      0.139
 S1   C1 #2      C8    15    1    4    0     111.448     -0.984      0.035     -0.043      0.500
 C8   C1 #2      S1     4    1   15    0     111.448     -0.984      0.017     -0.012      0.300
 S1   C1 #2      H1    15    1    5    0     106.231     -3.378      0.035     -0.076      0.255
 H1   C1 #2      S1     5    1   15    0     106.231     -3.378      0.003      0.000      0.018
 C2   C1 #2      C8     1    1    4    0     112.181      1.916      0.037      0.054      0.300
 C8   C1 #2      C2     4    1    1    0     112.181      1.916      0.017      0.024      0.300
 C2   C1 #2      H1     1    1    5    0     108.762     -1.787      0.037     -0.038      0.227
 H1   C1 #2      C2     5    1    1    0     108.762     -1.787      0.003     -0.001      0.070
 C8   C1 #2      H1     4    1    5    0     108.423     -2.994      0.017     -0.037      0.300
 H1   C1 #2      C8     5    1    4    0     108.423     -2.994      0.003     -0.002      0.100
 C1   C2 #3      O1     1    1    6    0     112.952      4.819      0.037      0.078      0.173
 O1   C2 #3      C1     6    1    1    0     112.952      4.819      0.021      0.108      0.417
 C1   C2 #3      C9     1    1    1    0     112.418      2.810      0.037      0.054      0.206
 C9   C2 #3      C1     1    1    1    0     112.418      2.810      0.021      0.030      0.206
 C1   C2 #3      H2     1    1    5    0     109.397     -1.152      0.037     -0.024      0.227
 H2   C2 #3      C1     5    1    1    0     109.397     -1.152      0.006     -0.001      0.070
 O1   C2 #3      C9     6    1    1    0     107.039     -1.094      0.021     -0.024      0.417
 C9   C2 #3      O1     1    1    6    0     107.039     -1.094      0.021     -0.010      0.173
 O1   C2 #3      H2     6    1    5    0     108.092     -0.485      0.021     -0.011      0.436
 H2   C2 #3      O1     5    1    6    0     108.092     -0.485      0.006      0.000      0.013
 C9   C2 #3      H2     1    1    5    0     106.662     -3.887      0.021     -0.046      0.227
 H2   C2 #3      C9     5    1    1    0     106.662     -3.887      0.006     -0.004      0.070
 C2   O1 #4      C3     1    6    1    0     112.664      5.738      0.021      0.095      0.309
 C3   O1 #4      C2     1    6    1    0     112.664      5.738      0.022      0.100      0.309
 O1   C3 #5      C4     6    1    1    0     107.325     -0.808      0.022     -0.019      0.417
 C4   C3 #5      O1     1    1    6    0     107.325     -0.808      0.026     -0.009      0.173
 O1   C3 #5      C7     6    1    1    0     113.258      5.125      0.022      0.120      0.417
 C7   C3 #5      O1     1    1    6    0     113.258      5.125      0.032      0.071      0.173
 O1   C3 #5      H3     6    1    5    0     108.434     -0.143      0.022     -0.004      0.436
 H3   C3 #5      O1     5    1    6    0     108.434     -0.143      0.006      0.000      0.013
 C4   C3 #5      C7     1    1    1    0     108.443     -1.165      0.026     -0.015      0.206
 C7   C3 #5      C4     1    1    1    0     108.443     -1.165      0.032     -0.019      0.206
 C4   C3 #5      H3     1    1    5    0     107.835     -2.714      0.026     -0.040      0.227
 H3   C3 #5      C4     5    1    1    0     107.835     -2.714      0.006     -0.003      0.070
 C7   C3 #5      H3     1    1    5    0     111.335      0.786      0.032      0.014      0.227
 H3   C3 #5      C7     5    1    1    0     111.335      0.786      0.006      0.001      0.070
 C3   C4 #6      C5     1    1    1    0     111.084      1.476      0.026      0.020      0.206
 C5   C4 #6      C3     1    1    1    0     111.084      1.476      0.023      0.018      0.206
 C3   C4 #6      O3     1    1    6    0     110.274      2.141      0.026      0.024      0.173
 O3   C4 #6      C3     6    1    1    0     110.274      2.141      0.019      0.043      0.417
 C3   C4 #6      H4     1    1    5    0     110.665      0.116      0.026      0.002      0.227
 H4   C4 #6      C3     5    1    1    0     110.665      0.116      0.004      0.000      0.070
 C5   C4 #6      O3     1    1    6    0     108.659      0.526      0.023      0.005      0.173
 O3   C4 #6      C5     6    1    1    0     108.659      0.526      0.019      0.011      0.417
 C5   C4 #6      H4     1    1    5    0     110.343     -0.206      0.023     -0.003      0.227
 H4   C4 #6      C5     5    1    1    0     110.343     -0.206      0.004      0.000      0.070
 O3   C4 #6      H4     6    1    5    0     105.659     -2.918      0.019     -0.062      0.436
 H4   C4 #6      O3     5    1    6    0     105.659     -2.918      0.004      0.000      0.013
 C4   C5 #7      C6     1    1    1    0     109.792      0.184      0.023      0.002      0.206
 C6   C5 #7      C4     1    1    1    0     109.792      0.184      0.025      0.002      0.206
 C4   C5 #7      O4     1    1    6    0     109.120      0.987      0.023      0.010      0.173
 O4   C5 #7      C4     6    1    1    0     109.120      0.987      0.010      0.010      0.417
 C4   C5 #7      H5     1    1    5    0     109.127     -1.422      0.023     -0.019      0.227
 H5   C5 #7      C4     5    1    1    0     109.127     -1.422      0.004     -0.001      0.070
 C6   C5 #7      O4     1    1    6    0     111.211      3.078      0.025      0.033      0.173
 O4   C5 #7      C6     6    1    1    0     111.211      3.078      0.010      0.031      0.417
 C6   C5 #7      H5     1    1    5    0     110.313     -0.236      0.025     -0.003      0.227
 H5   C5 #7      C6     5    1    1    0     110.313     -0.236      0.004      0.000      0.070
 O4   C5 #7      H5     6    1    5    0     107.217     -1.360      0.010     -0.014      0.436
 H5   C5 #7      O4     5    1    6    0     107.217     -1.360      0.004      0.000      0.013
 C5   C6 #8      O2     1    1    6    0     110.485      2.352      0.025      0.025      0.173
 O2   C6 #8      C5     6    1    1    0     110.485      2.352      0.024      0.059      0.417
 C5   C6 #8      C10    1    1    1    0     111.473      1.865      0.025      0.024      0.206
 C10  C6 #8      C5     1    1    1    0     111.473      1.865      0.024      0.023      0.206
 C5   C6 #8      H6     1    1    5    0     111.054      0.505      0.025      0.007      0.227
 H6   C6 #8      C5     5    1    1    0     111.054      0.505      0.005      0.000      0.070
 O2   C6 #8      C10    6    1    1    0     107.461     -0.672      0.024     -0.017      0.417
 C10  C6 #8      O2     1    1    6    0     107.461     -0.672      0.024     -0.007      0.173
 O2   C6 #8      H6     6    1    5    0     108.257     -0.320      0.024     -0.008      0.436
 H6   C6 #8      O2     5    1    6    0     108.257     -0.320      0.005      0.000      0.013
 C10  C6 #8      H6     1    1    5    0     107.969     -2.580      0.024     -0.035      0.227
 H6   C6 #8      C10    5    1    1    0     107.969     -2.580      0.005     -0.002      0.070
 C6   O2 #9      C7     1    6    1    0     112.206      5.280      0.024      0.099      0.309
 C7   O2 #9      C6     1    6    1    0     112.206      5.280      0.010      0.043      0.309
 S1   C7 #10     C3    15    1    1    0     109.961      2.564      0.022      0.030      0.217
 C3   C7 #10     S1     1    1   15    0     109.961      2.564      0.032      0.028      0.139
 S1   C7 #10     O2    15    1    6    0     109.094     -2.918      0.022     -0.080      0.500
 O2   C7 #10     S1     6    1   15    0     109.094     -2.918      0.010     -0.023      0.300
 S1   C7 #10     H7    15    1    5    0     107.015     -2.594      0.022     -0.036      0.255
 H7   C7 #10     S1     5    1   15    0     107.015     -2.594      0.003      0.000      0.018
 C3   C7 #10     O2     1    1    6    0     110.399      2.266      0.032      0.031      0.173
 O2   C7 #10     C3     6    1    1    0     110.399      2.266      0.010      0.025      0.417
 C3   C7 #10     H7     1    1    5    0     111.219      0.670      0.032      0.012      0.227
 H7   C7 #10     C3     5    1    1    0     111.219      0.670      0.003      0.000      0.070
 O2   C7 #10     H7     6    1    5    0     109.069      0.492      0.010      0.006      0.436
 H7   C7 #10     O2     5    1    6    0     109.069      0.492      0.003      0.000      0.013
 C2   C9 #13     H8     1    1    5    0     111.382      0.833      0.021      0.010      0.227
 H8   C9 #13     C2     5    1    1    0     111.382      0.833      0.001      0.000      0.070
 C2   C9 #13     H9     1    1    5    0     111.691      1.142      0.021      0.013      0.227
 H9   C9 #13     C2     5    1    1    0     111.691      1.142      0.002      0.000      0.070
 C2   C9 #13     H10    1    1    5    0     109.985     -0.564      0.021     -0.007      0.227
 H10  C9 #13     C2     5    1    1    0     109.985     -0.564      0.003      0.000      0.070
 H8   C9 #13     H9     5    1    5    0     109.042      0.206      0.001      0.000      0.115
 H9   C9 #13     H8     5    1    5    0     109.042      0.206      0.002      0.000      0.115
 H8   C9 #13     H10    5    1    5    0     108.386     -0.450      0.001      0.000      0.115
 H10  C9 #13     H8     5    1    5    0     108.386     -0.450      0.003      0.000      0.115
 H9   C9 #13     H10    5    1    5    0     106.170     -2.666      0.002     -0.002      0.115
 H10  C9 #13     H9     5    1    5    0     106.170     -2.666      0.003     -0.002      0.115
 C4   O3 #14     H13    1    6   21    0     105.593     -0.910      0.019     -0.011      0.256
 H13  O3 #14     C4    21    6    1    0     105.593     -0.910      0.006     -0.002      0.143
 C5   O4 #15     H14    1    6   21    0     105.483     -1.020      0.010     -0.006      0.256
 H14  O4 #15     C5    21    6    1    0     105.483     -1.020      0.007     -0.003      0.143
 C6   C10 #16    O5     1    1    6    0     109.517      1.384      0.024      0.014      0.173
 O5   C10 #16    C6     6    1    1    0     109.517      1.384      0.012      0.017      0.417
 C6   C10 #16    H11    1    1    5    0     111.742      1.193      0.024      0.016      0.227
 H11  C10 #16    C6     5    1    1    0     111.742      1.193      0.001      0.000      0.070
 C6   C10 #16    H12    1    1    5    0     111.131      0.582      0.024      0.008      0.227
 H12  C10 #16    C6     5    1    1    0     111.131      0.582      0.002      0.000      0.070
 O5   C10 #16    H11    6    1    5    0     108.205     -0.372      0.012     -0.005      0.436
 H11  C10 #16    O5     5    1    6    0     108.205     -0.372      0.001      0.000      0.013
 O5   C10 #16    H12    6    1    5    0     107.182     -1.395      0.012     -0.018      0.436
 H12  C10 #16    O5     5    1    6    0     107.182     -1.395      0.002      0.000      0.013
 H11  C10 #16    H12    5    1    5    0     108.915      0.079      0.001      0.000      0.115
 H12  C10 #16    H11    5    1    5    0     108.915      0.079      0.002      0.000      0.115
 C10  O5 #17     H15    1    6   21    0     105.616     -0.887      0.012     -0.007      0.256
 H15  O5 #17     C10   21    6    1    0     105.616     -0.887      0.005     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7128


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      O1       15   1   1   6     0      62.564     0.001   0.000   0.000   0.300
 S1   C1 #2      C2 #3      C9       15   1   1   1     0    -176.175     0.002  -0.714   0.698   0.000
 S1   C1 #2      C2 #3      H2       15   1   1   5     0     -57.876     0.414   1.142  -0.644   0.367
 S1   C7 #10     C3 #5      O1       15   1   1   6     0     -62.407     0.001   0.000   0.000   0.300
 S1   C7 #10     C3 #5      C4       15   1   1   1     0     178.580     0.000  -0.714   0.698   0.000
 S1   C7 #10     C3 #5      H3       15   1   1   5     0      60.099     0.372   1.142  -0.644   0.367
 S1   C7 #10     O2 #9      C6       15   1   6   1     0     175.921     0.002   0.000   0.000   0.200
 C1   S1 #1      C7 #10     C3        1  15   1   1     0      52.766    -0.718  -1.047   0.170   0.398
 C1   S1 #1      C7 #10     O2        1  15   1   6     0     173.974     0.010   0.000   0.000   0.400
 C1   S1 #1      C7 #10     H7        1  15   1   5     0     -68.154     0.605   1.143  -0.231   0.447
 C1   C2 #3      O1 #4      C3        1   1   6   1     0     -66.045     0.171  -0.681   0.755   0.755
 C1   C2 #3      C9 #13     H8        1   1   1   5     0      54.777     0.088   0.639  -0.630   0.264
 C1   C2 #3      C9 #13     H9        1   1   1   5     0     -67.419    -0.085   0.639  -0.630   0.264
 C1   C2 #3      C9 #13     H10       1   1   1   5     0     174.964     0.001   0.639  -0.630   0.264
 C2   C1 #2      S1 #1      C7        1   1  15   1     0     -52.858    -0.718  -1.047   0.170   0.398
 C2   O1 #4      C3 #5      C4        1   6   1   1     0    -174.460     0.021  -0.681   0.755   0.755
 C2   O1 #4      C3 #5      C7        1   6   1   1     0      65.885     0.167  -0.681   0.755   0.755
 C2   O1 #4      C3 #5      H3        1   6   1   5     0     -58.218     0.668   0.571   0.319   0.570
 O1   C2 #3      C1 #2      C8        6   1   1   4     0     -61.777     0.001   0.000   0.000   0.300
 O1   C2 #3      C1 #2      H1        6   1   1   5     0     178.294     0.001  -0.654   1.072   0.279
 O1   C2 #3      C9 #13     H8        6   1   1   5     0     179.363     0.000  -0.654   1.072   0.279
 O1   C2 #3      C9 #13     H9        6   1   1   5     0      57.167     0.254  -0.654   1.072   0.279
 O1   C2 #3      C9 #13     H10       6   1   1   5     0     -60.450     0.323  -0.654   1.072   0.279
 O1   C3 #5      C4 #6      C5        6   1   1   1     0    -176.708     0.009  -0.688   1.757   0.477
 O1   C3 #5      C4 #6      O3        6   1   1   6     0      62.764     1.407   0.408   1.397   0.961
 O1   C3 #5      C4 #6      H4        6   1   1   5     0     -53.777     0.185  -0.654   1.072   0.279
 O1   C3 #5      C7 #10     O2        6   1   1   6     0     177.170     0.009   0.408   1.397   0.961
 O1   C3 #5      C7 #10     H7        6   1   1   5     0      55.952     0.229  -0.654   1.072   0.279
 C3   O1 #4      C2 #3      C9        1   6   1   1     0     169.695     0.072  -0.681   0.755   0.755
 C3   O1 #4      C2 #3      H2        1   6   1   5     0      55.138     0.673   0.571   0.319   0.570
 C3   C4 #6      C5 #7      C6        1   1   1   1     0      53.179     0.529   0.103   0.681   0.332
 C3   C4 #6      C5 #7      O4        1   1   1   6     0     175.301     0.018  -0.688   1.757   0.477
 C3   C4 #6      C5 #7      H5        1   1   1   5     0     -67.840    -0.089   0.639  -0.630   0.264
 C3   C4 #6      O3 #14     H13       1   1   6  21     0     -52.412     0.179   0.000   0.270   0.237
 C3   C7 #10     O2 #9      C6        1   1   6   1     0     -63.137     0.112  -0.681   0.755   0.755
 C4   C3 #5      C7 #10     O2        1   1   1   6     0      58.156     0.744  -0.688   1.757   0.477
 C4   C3 #5      C7 #10     H7        1   1   1   5     0     -63.062    -0.035   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      O2        1   1   1   6     0     -55.334     0.656  -0.688   1.757   0.477
 C4   C5 #7      C6 #8      C10       1   1   1   1     0    -174.750     0.012   0.103   0.681   0.332
 C4   C5 #7      C6 #8      H6        1   1   1   5     0      64.810    -0.056   0.639  -0.630   0.264
 C4   C5 #7      O4 #15     H14       1   1   6  21     0      48.765     0.173   0.000   0.270   0.237
 C5   C4 #6      C3 #5      C7        1   1   1   1     0     -54.020     0.536   0.103   0.681   0.332
 C5   C4 #6      C3 #5      H3        1   1   1   5     0      66.656    -0.077   0.639  -0.630   0.264
 C5   C4 #6      O3 #14     H13       1   1   6  21     0    -174.385     0.008   0.000   0.270   0.237
 C5   C6 #8      O2 #9      C7        1   1   6   1     0      61.453     0.080  -0.681   0.755   0.755
 C5   C6 #8      C10 #16    O5        1   1   1   6     0     178.476     0.002  -0.688   1.757   0.477
 C5   C6 #8      C10 #16    H11       1   1   1   5     0     -61.643    -0.016   0.639  -0.630   0.264
 C5   C6 #8      C10 #16    H12       1   1   1   5     0      60.247     0.003   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      O3        1   1   1   6     0     174.656     0.023  -0.688   1.757   0.477
 C6   C5 #7      C4 #6      H4        1   1   1   5     0     -69.937    -0.109   0.639  -0.630   0.264
 C6   C5 #7      O4 #15     H14       1   1   6  21     0     170.028     0.024   0.000   0.270   0.237
 C6   O2 #9      C7 #10     H7        1   6   1   5     0      59.350     0.667   0.571   0.319   0.570
 C6   C10 #16    O5 #17     H15       1   1   6  21     0     -49.073     0.173   0.000   0.270   0.237
 O2   C6 #8      C5 #7      O4        6   1   1   6     0    -176.202     0.016   0.408   1.397   0.961
 O2   C6 #8      C5 #7      H5        6   1   1   5     0      64.967     0.419  -0.654   1.072   0.279
 O2   C6 #8      C10 #16    O5        6   1   1   6     0      57.280     1.308   0.408   1.397   0.961
 O2   C6 #8      C10 #16    H11       6   1   1   5     0     177.161     0.004  -0.654   1.072   0.279
 O2   C6 #8      C10 #16    H12       6   1   1   5     0     -60.949     0.334  -0.654   1.072   0.279
 O2   C7 #10     C3 #5      H3        6   1   1   5     0     -60.325     0.320  -0.654   1.072   0.279
 C7   S1 #1      C1 #2      C8        1  15   1   4     0      71.909     0.038   0.000   0.000   0.400
 C7   S1 #1      C1 #2      H1        1  15   1   5     0    -170.187     0.031   1.143  -0.231   0.447
 C7   C3 #5      C4 #6      O3        1   1   1   6     0    -174.548     0.024  -0.688   1.757   0.477
 C7   C3 #5      C4 #6      H4        1   1   1   5     0      68.911    -0.100   0.639  -0.630   0.264
 C7   O2 #9      C6 #8      C10       1   6   1   1     0    -176.734     0.007  -0.681   0.755   0.755
 C7   O2 #9      C6 #8      H6        1   6   1   5     0     -60.355     0.668   0.571   0.319   0.570
 C8   C1 #2      C2 #3      C9        4   1   1   1     0      59.484     0.000   0.000   0.000   0.300
 C8   C1 #2      C2 #3      H2        4   1   1   5     0     177.783     0.001   0.000   0.000   0.300
 C9   C2 #3      C1 #2      H1        1   1   1   5     0     -60.445     0.000   0.639  -0.630   0.264
 O3   C4 #6      C3 #5      H3        6   1   1   5     0     -53.872     0.187  -0.654   1.072   0.279
 O3   C4 #6      C5 #7      O4        6   1   1   6     0     -63.221     1.416   0.408   1.397   0.961
 O3   C4 #6      C5 #7      H5        6   1   1   5     0      53.638     0.182  -0.654   1.072   0.279
 O4   C5 #7      C4 #6      H4        6   1   1   5     0      52.185     0.153  -0.654   1.072   0.279
 O4   C5 #7      C6 #8      C10       6   1   1   1     0      64.382     0.942  -0.688   1.757   0.477
 O4   C5 #7      C6 #8      H6        6   1   1   5     0     -56.059     0.231  -0.654   1.072   0.279
 C10  C6 #8      C5 #7      H5        1   1   1   5     0     -54.449     0.094   0.639  -0.630   0.264
 O5   C10 #16    C6 #8      H6        6   1   1   5     0     -59.288     0.298  -0.654   1.072   0.279
 H1   C1 #2      C2 #3      H2        5   1   1   5     0      57.854    -0.775   0.284  -1.386   0.314
 H2   C2 #3      C9 #13     H8        5   1   1   5     0     -65.121    -0.933   0.284  -1.386   0.314
 H2   C2 #3      C9 #13     H9        5   1   1   5     0     172.682    -0.010   0.284  -1.386   0.314
 H2   C2 #3      C9 #13     H10       5   1   1   5     0      55.065    -0.703   0.284  -1.386   0.314
 H3   C3 #5      C4 #6      H4        5   1   1   5     0    -170.413    -0.017   0.284  -1.386   0.314
 H3   C3 #5      C7 #10     H7        5   1   1   5     0     178.457     0.000   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H5        5   1   1   5     0     169.045    -0.022   0.284  -1.386   0.314
 H4   C4 #6      O3 #14     H13       5   1   6  21     0      67.208     0.191   0.596  -0.276   0.346
 H5   C5 #7      C6 #8      H6        5   1   1   5     0    -174.889    -0.005   0.284  -1.386   0.314
 H5   C5 #7      O4 #15     H14       5   1   6  21     0     -69.300     0.182   0.596  -0.276   0.346
 H6   C6 #8      C10 #16    H11       5   1   1   5     0      60.593    -0.840   0.284  -1.386   0.314
 H6   C6 #8      C10 #16    H12       5   1   1   5     0    -177.517    -0.001   0.284  -1.386   0.314
 H11  C10 #16    O5 #17     H15       5   1   6  21     0    -171.098     0.015   0.596  -0.276   0.346
 H12  C10 #16    O5 #17     H15       5   1   6  21     0      71.587     0.175   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    11.5490


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   106.811    18.892    52.904   -34.012    86.774     1.146

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      S1 #1       3.172    1.010    2.161   -1.151   19.914  4.057  0.117 
 C3 #5      C1 #2       3.000    0.855    1.646   -0.790    9.832  3.938  0.068 
 C4 #6      S1 #1       4.132   -0.128    0.148   -0.276   -7.670  4.180  0.128 
 C4 #6      C1 #2       4.405   -0.049    0.016   -0.065    8.974  3.938  0.068 
 C4 #6      C2 #3       3.713   -0.057    0.142   -0.199    5.188  3.938  0.068 
 C5 #7      S1 #1       4.585   -0.101    0.038   -0.140   -9.227  4.180  0.128 
 C5 #7      O1 #4       3.765   -0.068    0.069   -0.137  -10.237  3.771  0.068 
 C6 #8      S1 #1       3.996   -0.117    0.226   -0.344   -7.928  4.180  0.128 
 C6 #8      O1 #4       4.205   -0.050    0.016   -0.066  -12.238  3.771  0.068 
 C6 #8      C3 #5       2.903    1.318    2.294   -0.976    6.613  3.938  0.068 
 O2 #9      C1 #2       4.064   -0.057    0.026   -0.083  -14.579  3.771  0.068 
 O2 #9      C2 #3       4.301   -0.045    0.012   -0.057  -11.966  3.771  0.068 
 O2 #9      O1 #4       3.725   -0.071    0.042   -0.113   20.689  3.558  0.076 
 O2 #9      C4 #6       2.867    0.881    1.683   -0.802  -13.388  3.771  0.068 
 C7 #10     C2 #3       3.001    0.851    1.639   -0.788   11.657  3.938  0.068 
 C7 #10     C5 #7       2.887    1.406    2.415   -1.009   12.108  3.938  0.068 
 C8 #11     O1 #4       3.001    0.721    1.427   -0.706  -16.325  3.909  0.064 
 C8 #11     C3 #5       3.673   -0.025    0.229   -0.254    8.919  4.053  0.067 
 C8 #11     C7 #10      3.244    0.393    0.960   -0.567   13.769  4.053  0.067 
 N1 #12     S1 #1       3.726   -0.019    0.516   -0.535   16.903  4.162  0.130 
 N1 #12     C2 #3       3.521   -0.017    0.262   -0.279  -10.880  3.914  0.070 
 N1 #12     O1 #4       3.773   -0.071    0.064   -0.135   27.100  3.742  0.071 
 N1 #12     C3 #5       4.476   -0.046    0.012   -0.058  -11.445  3.914  0.070 
 N1 #12     C7 #10      3.978   -0.069    0.057   -0.126  -23.424  3.914  0.070 
 C9 #13     S1 #1       4.174   -0.128    0.130   -0.259    0.000  4.180  0.128 
 C9 #13     C3 #5       3.700   -0.055    0.149   -0.204    0.000  3.938  0.068 
 C9 #13     C7 #10      4.429   -0.048    0.015   -0.063    0.000  3.938  0.068 
 C9 #13     C8 #11      3.019    1.139    2.039   -0.900    0.000  4.053  0.067 
 C9 #13     N1 #12      3.767   -0.066    0.113   -0.179    0.000  3.914  0.070 
 O3 #14     C2 #3       4.130   -0.054    0.021   -0.075  -15.125  3.771  0.068 
 O3 #14     O1 #4       2.840    0.471    1.130   -0.659   32.815  3.558  0.076 
 O3 #14     C6 #8       3.761   -0.068    0.070   -0.138  -12.443  3.771  0.068 
 O3 #14     C7 #10      3.771   -0.068    0.068   -0.136  -22.607  3.771  0.068 
 O4 #15     C3 #5       3.771   -0.068    0.068   -0.136  -12.410  3.771  0.068 
 O4 #15     O2 #9       3.702   -0.072    0.046   -0.118   25.277  3.558  0.076 
 O4 #15     C7 #10      4.168   -0.052    0.018   -0.070  -27.300  3.771  0.068 
 O4 #15     O3 #14      2.840    0.472    1.131   -0.659   39.851  3.558  0.076 
 C10 #16    S1 #1       5.037   -0.064    0.011   -0.075   -8.409  4.180  0.128 
 C10 #16    C3 #5       4.298   -0.055    0.022   -0.076    5.988  3.938  0.068 
 C10 #16    C4 #6       3.876   -0.067    0.083   -0.150    4.974  3.938  0.068 
 C10 #16    C7 #10      3.702   -0.055    0.148   -0.203    9.479  3.938  0.068 
 C10 #16    O4 #15      2.996    0.454    1.059   -0.605  -15.570  3.771  0.068 
 O5 #17     C5 #7       3.782   -0.068    0.065   -0.133  -12.376  3.771  0.068 
 O5 #17     O2 #9       2.769    0.706    1.481   -0.775   33.639  3.558  0.076 
 O5 #17     C7 #10      4.079   -0.057    0.025   -0.081  -27.893  3.771  0.068 
 H1 #18     O1 #4       3.410   -0.034    0.025   -0.060    0.000  3.325  0.035 
 H1 #18     C7 #10      3.724   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H1 #18     N1 #12      3.162    0.002    0.131   -0.129    0.000  3.563  0.030 
 H1 #18     C9 #13      2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H2 #19     S1 #1       2.924    0.765    1.367   -0.602    0.000  3.929  0.044 
 H2 #19     C3 #5       2.593    0.717    1.184   -0.467    0.000  3.599  0.028 
 H2 #19     C7 #10      3.326   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H2 #19     C8 #11      3.444   -0.013    0.076   -0.089    0.000  3.763  0.025 
 H2 #19     H1 #18      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H3 #20     S1 #1       2.969    0.628    1.174   -0.546    0.000  3.929  0.044 
 H3 #20     C1 #2       3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H3 #20     C2 #3       2.623    0.626    1.061   -0.434    0.000  3.599  0.028 
 H3 #20     C5 #7       2.795    0.268    0.557   -0.289    0.000  3.599  0.028 
 H3 #20     C6 #8       3.316   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H3 #20     O2 #9       2.725    0.134    0.391   -0.257    0.000  3.325  0.035 
 H3 #20     O3 #14      2.619    0.271    0.603   -0.332    0.000  3.325  0.035 
 H3 #20     H2 #19      2.335    0.171    0.376   -0.205    0.000  2.970  0.022 
 H4 #21     O1 #4       2.607    0.291    0.632   -0.342    0.000  3.325  0.035 
 H4 #21     C6 #8       2.835    0.216    0.480   -0.264    0.000  3.599  0.028 
 H4 #21     O2 #9       3.343   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H4 #21     C7 #10      2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H4 #21     O4 #15      2.616    0.276    0.611   -0.334    0.000  3.325  0.035 
 H4 #21     H3 #20      3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H5 #22     C3 #5       2.823    0.230    0.501   -0.271    0.000  3.599  0.028 
 H5 #22     O2 #9       2.749    0.111    0.355   -0.243    0.000  3.325  0.035 
 H5 #22     C7 #10      3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H5 #22     O3 #14      2.604    0.296    0.641   -0.344    0.000  3.325  0.035 
 H5 #22     C10 #16     2.740    0.357    0.686   -0.328    0.000  3.599  0.028 
 H5 #22     H3 #20      2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H5 #22     H4 #21      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #23     S1 #1       4.279   -0.036    0.015   -0.051    0.000  3.929  0.044 
 H6 #23     C3 #5       3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H6 #23     C4 #6       2.802    0.259    0.543   -0.285    0.000  3.599  0.028 
 H6 #23     C7 #10      2.623    0.625    1.059   -0.434    0.000  3.599  0.028 
 H6 #23     O4 #15      2.696    0.164    0.440   -0.275    0.000  3.325  0.035 
 H6 #23     O5 #17      2.643    0.234    0.547   -0.313    0.000  3.325  0.035 
 H6 #23     H4 #21      2.689   -0.008    0.075   -0.082    0.000  2.970  0.022 
 H6 #23     H5 #22      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H7 #24     C1 #2       2.958    0.100    0.301   -0.201    0.000  3.599  0.028 
 H7 #24     C2 #3       3.372   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H7 #24     O1 #4       2.749    0.111    0.354   -0.243    0.000  3.325  0.035 
 H7 #24     C4 #6       2.771    0.304    0.610   -0.306    0.000  3.599  0.028 
 H7 #24     C5 #7       3.268   -0.012    0.094   -0.105    0.000  3.599  0.028 
 H7 #24     C6 #8       2.623    0.625    1.059   -0.434    0.000  3.599  0.028 
 H7 #24     C8 #11      2.900    0.269    0.540   -0.271    0.000  3.763  0.025 
 H7 #24     N1 #12      3.342   -0.024    0.067   -0.090    0.000  3.563  0.030 
 H7 #24     H3 #20      3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7 #24     H4 #21      2.645   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H7 #24     H6 #23      2.383    0.121    0.302   -0.180    0.000  2.970  0.022 
 H8 #25     C1 #2       2.781    0.289    0.588   -0.299    0.000  3.599  0.028 
 H8 #25     O1 #4       3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H8 #25     C8 #11      3.320    0.005    0.118   -0.113    0.000  3.763  0.025 
 H8 #25     H1 #18      2.570    0.018    0.128   -0.111    0.000  2.970  0.022 
 H8 #25     H2 #19      2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H9 #26     C1 #2       2.885    0.161    0.397   -0.236    0.000  3.599  0.028 
 H9 #26     O1 #4       2.638    0.242    0.559   -0.317    0.000  3.325  0.035 
 H9 #26     C8 #11      2.782    0.469    0.823   -0.354    0.000  3.763  0.025 
 H9 #26     N1 #12      3.213   -0.009    0.108   -0.117    0.000  3.563  0.030 
 H9 #26     H2 #19      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #27    C1 #2       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H10 #27    O1 #4       2.638    0.240    0.557   -0.317    0.000  3.325  0.035 
 H10 #27    H2 #19      2.418    0.093    0.257   -0.164    0.000  2.970  0.022 
 H11 #28    C5 #7       2.816    0.239    0.515   -0.276    0.000  3.599  0.028 
 H11 #28    O2 #9       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H11 #28    O4 #15      2.720    0.139    0.399   -0.260    0.000  3.325  0.035 
 H11 #28    H5 #22      3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H11 #28    H6 #23      2.502    0.043    0.175   -0.131    0.000  2.970  0.022 
 H12 #29    C5 #7       2.797    0.266    0.554   -0.288    0.000  3.599  0.028 
 H12 #29    O2 #9       2.672    0.194    0.486   -0.292    0.000  3.325  0.035 
 H12 #29    O4 #15      3.396   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H12 #29    H5 #22      2.553    0.023    0.139   -0.115    0.000  2.970  0.022 
 H12 #29    H6 #23      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #30    O1 #4       2.374   -0.018    0.031   -0.049  -30.691  2.469  0.019 
 H13 #30    C3 #5       2.507    0.392    0.766   -0.374   10.910  3.276  0.033 
 H13 #30    C5 #7       3.242   -0.033    0.038   -0.071    8.473  3.276  0.033 
 H13 #30    H3 #20      2.758   -0.021    0.025   -0.046    0.000  2.792  0.021 
 H13 #30    H4 #21      2.284    0.083    0.238   -0.156    0.000  2.792  0.021 
 H14 #31    C4 #6       2.446    0.546    0.984   -0.438   11.176  3.276  0.033 
 H14 #31    C6 #8       3.259   -0.033    0.035   -0.068    8.430  3.276  0.033 
 H14 #31    O3 #14      2.343   -0.017    0.036   -0.053  -37.737  2.469  0.019 
 H14 #31    H4 #21      2.686   -0.020    0.035   -0.054    0.000  2.792  0.021 
 H14 #31    H5 #22      2.312    0.064    0.208   -0.144    0.000  2.792  0.021 
 H15 #32    C6 #8       2.460    0.507    0.930   -0.423   11.115  3.276  0.033 
 H15 #32    O2 #9       2.262   -0.010    0.056   -0.067  -32.170  2.469  0.019 
 H15 #32    C7 #10      3.533   -0.028    0.012   -0.040   18.906  3.276  0.033 
 H15 #32    H6 #23      2.764   -0.021    0.024   -0.045    0.000  2.792  0.021 
 H15 #32    H11 #28     2.834   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H15 #32    H12 #29     2.329    0.055    0.192   -0.138    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CEWCUC10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    C13 #15      37    C14 #16      37
 C15 #17      37    C16 #18      37    C17 #19      37    C18 #20      37
 H10 #21       5    H11 #22       5    H12 #23       5    H13 #24       5
 H14 #25       5    H15 #26       5    H16 #27       5    H17 #28       5
 H18 #29       5    H19 #30       5    H20 #31       5    H21 #32       5
 H22 #33       5    H23 #34       5    H24 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO     O1 #2       OP     C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     C13 #15     CB     C14 #16     CB  
 C15 #17     CB     C16 #18     CB     C17 #19     CB     C18 #20     CB  
 H10 #21     HC     H11 #22     HC     H12 #23     HC     H13 #24     HC  
 H14 #25     HC     H15 #26     HC     H16 #27     HC     H17 #28     HC  
 H18 #29     HC     H19 #30     HC     H20 #31     HC     H21 #32     HC  
 H22 #33     HC     H23 #34     HC     H24 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.117    O1 #2     -0.700    C1 #3     -0.139    C2 #4     -0.150
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.139    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 C11 #13   -0.150    C12 #14   -0.150    C13 #15   -0.139    C14 #16   -0.150
 C15 #17   -0.150    C16 #18   -0.150    C17 #19   -0.150    C18 #20   -0.150
 H10 #21    0.150    H11 #22    0.150    H12 #23    0.150    H13 #24    0.150
 H14 #25    0.150    H15 #26    0.150    H16 #27    0.150    H17 #28    0.150
 H18 #29    0.150    H19 #30    0.150    H20 #31    0.150    H21 #32    0.150
 H22 #33    0.150    H23 #34    0.150    H24 #35    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    C13 #15    0.000    C14 #16    0.000
 C15 #17    0.000    C16 #18    0.000    C17 #19    0.000    C18 #20    0.000
 H10 #21    0.000    H11 #22    0.000    H12 #23    0.000    H13 #24    0.000
 H14 #25    0.000    H15 #26    0.000    H16 #27    0.000    H17 #28    0.000
 H18 #29    0.000    H19 #30    0.000    H20 #31    0.000    H21 #32    0.000
 H22 #33    0.000    H23 #34    0.000    H24 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    113.91582
 
 Bond Stretching          5.71859
 Angle Bending            1.41210
 Out-of-Plane Bending     0.00209
 Stretch-Bend            -0.95321
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.02867
     Total Torsion        0.02867
 Nonbonded
     vdW Repulsion       78.51085
     vdW Attraction     -40.50676
     Net vdW             38.00409
 Electrostatic           69.70350
 
     RMS gradient =  2.49E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.520    1.510    0.010     0.064     8.296
 P1 #1      C1 #3         25   37     0      1.804    1.755    0.049     0.565     3.586
 P1 #1      C7 #9         25   37     0      1.804    1.755    0.049     0.564     3.586
 P1 #1      C13 #15       25   37     0      1.804    1.755    0.049     0.563     3.586
 C1 #3      C2 #4         37   37     0      1.404    1.374    0.030     0.340     5.573
 C1 #3      C6 #8         37   37     0      1.403    1.374    0.029     0.309     5.573
 C2 #4      C3 #5         37   37     0      1.395    1.374    0.021     0.168     5.573
 C2 #4      H10 #21       37    5     0      1.089    1.084    0.005     0.011     5.306
 C3 #5      C4 #6         37   37     0      1.393    1.374    0.019     0.138     5.573
 C3 #5      H11 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #6      C5 #7         37   37     0      1.394    1.374    0.020     0.148     5.573
 C4 #6      H12 #23       37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #7      C6 #8         37   37     0      1.396    1.374    0.022     0.193     5.573
 C5 #7      H13 #24       37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #8      H14 #25       37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #9      C8 #10        37   37     0      1.404    1.374    0.030     0.341     5.573
 C7 #9      C12 #14       37   37     0      1.403    1.374    0.029     0.308     5.573
 C8 #10     C9 #11        37   37     0      1.395    1.374    0.021     0.168     5.573
 C8 #10     H15 #26       37    5     0      1.089    1.084    0.005     0.011     5.306
 C9 #11     C10 #12       37   37     0      1.393    1.374    0.019     0.138     5.573
 C9 #11     H16 #27       37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #12    C11 #13       37   37     0      1.394    1.374    0.020     0.148     5.573
 C10 #12    H17 #28       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #13    C12 #14       37   37     0      1.396    1.374    0.022     0.193     5.573
 C11 #13    H18 #29       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #14    H19 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C13 #15    C14 #16       37   37     0      1.404    1.374    0.030     0.341     5.573
 C13 #15    C18 #20       37   37     0      1.403    1.374    0.029     0.310     5.573
 C14 #16    C15 #17       37   37     0      1.395    1.374    0.021     0.169     5.573
 C14 #16    H20 #31       37    5     0      1.089    1.084    0.005     0.011     5.306
 C15 #17    C16 #18       37   37     0      1.393    1.374    0.019     0.137     5.573
 C15 #17    H21 #32       37    5     0      1.087    1.084    0.003     0.004     5.306
 C16 #18    C17 #19       37   37     0      1.394    1.374    0.020     0.148     5.573
 C16 #18    H22 #33       37    5     0      1.087    1.084    0.003     0.003     5.306
 C17 #19    C18 #20       37   37     0      1.396    1.374    0.022     0.191     5.573
 C17 #19    H23 #34       37    5     0      1.087    1.084    0.003     0.004     5.306
 C18 #20    H24 #35       37    5     0      1.087    1.084    0.003     0.003     5.306

      TOTAL BOND STRAIN ENERGY =     5.7186


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      C1    32   25   37    0     110.846    113.430     -2.584      0.163      1.097
 O1   P1 #1      C7    32   25   37    0     110.847    113.430     -2.583      0.163      1.097
 O1   P1 #1      C13   32   25   37    0     110.850    113.430     -2.580      0.163      1.097
 C1   P1 #1      C7    37   25   37    0     108.059    107.124      0.935      0.018      0.947
 C1   P1 #1      C13   37   25   37    0     108.060    107.124      0.936      0.018      0.947
 C7   P1 #1      C13   37   25   37    0     108.061    107.124      0.937      0.018      0.947
 P1   C1 #3      C2    25   37   37    0     118.640    121.600     -2.960      0.141      0.718
 P1   C1 #3      C6    25   37   37    0     122.670    121.600      1.070      0.018      0.718
 C2   C1 #3      C6    37   37   37    0     118.689    119.977     -1.288      0.025      0.669
 C1   C2 #4      C3    37   37   37    0     120.753    119.977      0.776      0.009      0.669
 C1   C2 #4      H10   37   37    5    0     119.619    120.571     -0.952      0.011      0.563
 C3   C2 #4      H10   37   37    5    0     119.626    120.571     -0.945      0.011      0.563
 C2   C3 #5      C4    37   37   37    0     119.941    119.977     -0.036      0.000      0.669
 C2   C3 #5      H11   37   37    5    0     119.945    120.571     -0.626      0.005      0.563
 C4   C3 #5      H11   37   37    5    0     120.114    120.571     -0.457      0.003      0.563
 C3   C4 #6      C5    37   37   37    0     119.975    119.977     -0.002      0.000      0.669
 C3   C4 #6      H12   37   37    5    0     119.977    120.571     -0.594      0.004      0.563
 C5   C4 #6      H12   37   37    5    0     120.047    120.571     -0.524      0.003      0.563
 C4   C5 #7      C6    37   37   37    0     120.144    119.977      0.167      0.000      0.669
 C4   C5 #7      H13   37   37    5    0     119.888    120.571     -0.683      0.006      0.563
 C6   C5 #7      H13   37   37    5    0     119.967    120.571     -0.604      0.005      0.563
 C1   C6 #8      C5    37   37   37    0     120.497    119.977      0.520      0.004      0.669
 C1   C6 #8      H14   37   37    5    0     120.814    120.571      0.243      0.001      0.563
 C5   C6 #8      H14   37   37    5    0     118.689    120.571     -1.882      0.044      0.563
 P1   C7 #9      C8    25   37   37    0     118.639    121.600     -2.961      0.141      0.718
 P1   C7 #9      C12   25   37   37    0     122.669    121.600      1.069      0.018      0.718
 C8   C7 #9      C12   37   37   37    0     118.690    119.977     -1.287      0.025      0.669
 C7   C8 #10     C9    37   37   37    0     120.751    119.977      0.774      0.009      0.669
 C7   C8 #10     H15   37   37    5    0     119.621    120.571     -0.950      0.011      0.563
 C9   C8 #10     H15   37   37    5    0     119.628    120.571     -0.943      0.011      0.563
 C8   C9 #11     C10   37   37   37    0     119.939    119.977     -0.038      0.000      0.669
 C8   C9 #11     H16   37   37    5    0     119.943    120.571     -0.628      0.005      0.563
 C10  C9 #11     H16   37   37    5    0     120.117    120.571     -0.454      0.003      0.563
 C9   C10 #12    C11   37   37   37    0     119.980    119.977      0.003      0.000      0.669
 C9   C10 #12    H17   37   37    5    0     119.973    120.571     -0.598      0.004      0.563
 C11  C10 #12    H17   37   37    5    0     120.047    120.571     -0.524      0.003      0.563
 C10  C11 #13    C12   37   37   37    0     120.141    119.977      0.164      0.000      0.669
 C10  C11 #13    H18   37   37    5    0     119.887    120.571     -0.684      0.006      0.563
 C12  C11 #13    H18   37   37    5    0     119.971    120.571     -0.600      0.004      0.563
 C7   C12 #14    C11   37   37   37    0     120.499    119.977      0.522      0.004      0.669
 C7   C12 #14    H19   37   37    5    0     120.815    120.571      0.244      0.001      0.563
 C11  C12 #14    H19   37   37    5    0     118.686    120.571     -1.885      0.044      0.563
 P1   C13 #15    C14   25   37   37    0     118.640    121.600     -2.960      0.141      0.718
 P1   C13 #15    C18   25   37   37    0     122.672    121.600      1.072      0.018      0.718
 C14  C13 #15    C18   37   37   37    0     118.686    119.977     -1.291      0.025      0.669
 C13  C14 #16    C15   37   37   37    0     120.753    119.977      0.776      0.009      0.669
 C13  C14 #16    H20   37   37    5    0     119.618    120.571     -0.953      0.011      0.563
 C15  C14 #16    H20   37   37    5    0     119.628    120.571     -0.943      0.011      0.563
 C14  C15 #17    C16   37   37   37    0     119.937    119.977     -0.040      0.000      0.669
 C14  C15 #17    H21   37   37    5    0     119.941    120.571     -0.630      0.005      0.563
 C16  C15 #17    H21   37   37    5    0     120.121    120.571     -0.450      0.003      0.563
 C15  C16 #18    C17   37   37   37    0     119.979    119.977      0.002      0.000      0.669
 C15  C16 #18    H22   37   37    5    0     119.974    120.571     -0.597      0.004      0.563
 C17  C16 #18    H22   37   37    5    0     120.046    120.571     -0.525      0.003      0.563
 C16  C17 #19    C18   37   37   37    0     120.146    119.977      0.169      0.000      0.669
 C16  C17 #19    H23   37   37    5    0     119.885    120.571     -0.686      0.006      0.563
 C18  C17 #19    H23   37   37    5    0     119.969    120.571     -0.602      0.004      0.563
 C13  C18 #20    C17   37   37   37    0     120.498    119.977      0.521      0.004      0.669
 C13  C18 #20    H24   37   37    5    0     120.813    120.571      0.242      0.001      0.563
 C17  C18 #20    H24   37   37    5    0     118.689    120.571     -1.882      0.044      0.563

     TOTAL ANGLE STRAIN ENERGY =     1.4121


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      C1    32   25   37    0     110.846     -2.584      0.010     -0.020      0.300
 C1   P1 #1      O1    37   25   32    0     110.846     -2.584      0.049     -0.096      0.300
 O1   P1 #1      C7    32   25   37    0     110.847     -2.583      0.010     -0.020      0.300
 C7   P1 #1      O1    37   25   32    0     110.847     -2.583      0.049     -0.096      0.300
 O1   P1 #1      C13   32   25   37    0     110.850     -2.580      0.010     -0.020      0.300
 C13  P1 #1      O1    37   25   32    0     110.850     -2.580      0.049     -0.095      0.300
 C1   P1 #1      C7    37   25   37    0     108.059      0.935      0.049      0.035      0.300
 C7   P1 #1      C1    37   25   37    0     108.059      0.935      0.049      0.035      0.300
 C1   P1 #1      C13   37   25   37    0     108.060      0.936      0.049      0.035      0.300
 C13  P1 #1      C1    37   25   37    0     108.060      0.936      0.049      0.035      0.300
 C7   P1 #1      C13   37   25   37    0     108.061      0.937      0.049      0.035      0.300
 C13  P1 #1      C7    37   25   37    0     108.061      0.937      0.049      0.035      0.300
 P1   C1 #3      C2    25   37   37    0     118.640     -2.960      0.049     -0.183      0.500
 C2   C1 #3      P1    37   37   25    0     118.640     -2.960      0.030     -0.067      0.300
 P1   C1 #3      C6    25   37   37    0     122.670      1.070      0.049      0.066      0.500
 C6   C1 #3      P1    37   37   25    0     122.670      1.070      0.029      0.023      0.300
 C2   C1 #3      C6    37   37   37    0     118.689     -1.288      0.030      0.040     -0.411
 C6   C1 #3      C2    37   37   37    0     118.689     -1.288      0.029      0.038     -0.411
 C1   C2 #4      C3    37   37   37    0     120.753      0.776      0.030     -0.024     -0.411
 C3   C2 #4      C1    37   37   37    0     120.753      0.776      0.021     -0.017     -0.411
 C1   C2 #4      H10   37   37    5    0     119.619     -0.952      0.030     -0.018      0.250
 H10  C2 #4      C1     5   37   37    0     119.619     -0.952      0.005     -0.004      0.279
 C3   C2 #4      H10   37   37    5    0     119.626     -0.945      0.021     -0.012      0.250
 H10  C2 #4      C3     5   37   37    0     119.626     -0.945      0.005     -0.004      0.279
 C2   C3 #5      C4    37   37   37    0     119.941     -0.036      0.021      0.001     -0.411
 C4   C3 #5      C2    37   37   37    0     119.941     -0.036      0.019      0.001     -0.411
 C2   C3 #5      H11   37   37    5    0     119.945     -0.626      0.021     -0.008      0.250
 H11  C3 #5      C2     5   37   37    0     119.945     -0.626      0.003     -0.001      0.279
 C4   C3 #5      H11   37   37    5    0     120.114     -0.457      0.019     -0.005      0.250
 H11  C3 #5      C4     5   37   37    0     120.114     -0.457      0.003     -0.001      0.279
 C3   C4 #6      C5    37   37   37    0     119.975     -0.002      0.019      0.000     -0.411
 C5   C4 #6      C3    37   37   37    0     119.975     -0.002      0.020      0.000     -0.411
 C3   C4 #6      H12   37   37    5    0     119.977     -0.594      0.019     -0.007      0.250
 H12  C4 #6      C3     5   37   37    0     119.977     -0.594      0.003     -0.001      0.279
 C5   C4 #6      H12   37   37    5    0     120.047     -0.524      0.020     -0.006      0.250
 H12  C4 #6      C5     5   37   37    0     120.047     -0.524      0.003     -0.001      0.279
 C4   C5 #7      C6    37   37   37    0     120.144      0.167      0.020     -0.003     -0.411
 C6   C5 #7      C4    37   37   37    0     120.144      0.167      0.022     -0.004     -0.411
 C4   C5 #7      H13   37   37    5    0     119.888     -0.683      0.020     -0.008      0.250
 H13  C5 #7      C4     5   37   37    0     119.888     -0.683      0.003     -0.002      0.279
 C6   C5 #7      H13   37   37    5    0     119.967     -0.604      0.022     -0.009      0.250
 H13  C5 #7      C6     5   37   37    0     119.967     -0.604      0.003     -0.001      0.279
 C1   C6 #8      C5    37   37   37    0     120.497      0.520      0.029     -0.015     -0.411
 C5   C6 #8      C1    37   37   37    0     120.497      0.520      0.022     -0.012     -0.411
 C1   C6 #8      H14   37   37    5    0     120.814      0.243      0.029      0.004      0.250
 H14  C6 #8      C1     5   37   37    0     120.814      0.243      0.003      0.001      0.279
 C5   C6 #8      H14   37   37    5    0     118.689     -1.882      0.022     -0.027      0.250
 H14  C6 #8      C5     5   37   37    0     118.689     -1.882      0.003     -0.004      0.279
 P1   C7 #9      C8    25   37   37    0     118.639     -2.961      0.049     -0.183      0.500
 C8   C7 #9      P1    37   37   25    0     118.639     -2.961      0.030     -0.067      0.300
 P1   C7 #9      C12   25   37   37    0     122.669      1.069      0.049      0.066      0.500
 C12  C7 #9      P1    37   37   25    0     122.669      1.069      0.029      0.023      0.300
 C8   C7 #9      C12   37   37   37    0     118.690     -1.287      0.030      0.040     -0.411
 C12  C7 #9      C8    37   37   37    0     118.690     -1.287      0.029      0.038     -0.411
 C7   C8 #10     C9    37   37   37    0     120.751      0.774      0.030     -0.024     -0.411
 C9   C8 #10     C7    37   37   37    0     120.751      0.774      0.021     -0.017     -0.411
 C7   C8 #10     H15   37   37    5    0     119.621     -0.950      0.030     -0.018      0.250
 H15  C8 #10     C7     5   37   37    0     119.621     -0.950      0.005     -0.004      0.279
 C9   C8 #10     H15   37   37    5    0     119.628     -0.943      0.021     -0.012      0.250
 H15  C8 #10     C9     5   37   37    0     119.628     -0.943      0.005     -0.004      0.279
 C8   C9 #11     C10   37   37   37    0     119.939     -0.038      0.021      0.001     -0.411
 C10  C9 #11     C8    37   37   37    0     119.939     -0.038      0.019      0.001     -0.411
 C8   C9 #11     H16   37   37    5    0     119.943     -0.628      0.021     -0.008      0.250
 H16  C9 #11     C8     5   37   37    0     119.943     -0.628      0.003     -0.001      0.279
 C10  C9 #11     H16   37   37    5    0     120.117     -0.454      0.019     -0.005      0.250
 H16  C9 #11     C10    5   37   37    0     120.117     -0.454      0.003     -0.001      0.279
 C9   C10 #12    C11   37   37   37    0     119.980      0.003      0.019      0.000     -0.411
 C11  C10 #12    C9    37   37   37    0     119.980      0.003      0.020      0.000     -0.411
 C9   C10 #12    H17   37   37    5    0     119.973     -0.598      0.019     -0.007      0.250
 H17  C10 #12    C9     5   37   37    0     119.973     -0.598      0.003     -0.001      0.279
 C11  C10 #12    H17   37   37    5    0     120.047     -0.524      0.020     -0.006      0.250
 H17  C10 #12    C11    5   37   37    0     120.047     -0.524      0.003     -0.001      0.279
 C10  C11 #13    C12   37   37   37    0     120.141      0.164      0.020     -0.003     -0.411
 C12  C11 #13    C10   37   37   37    0     120.141      0.164      0.022     -0.004     -0.411
 C10  C11 #13    H18   37   37    5    0     119.887     -0.684      0.020     -0.008      0.250
 H18  C11 #13    C10    5   37   37    0     119.887     -0.684      0.003     -0.002      0.279
 C12  C11 #13    H18   37   37    5    0     119.971     -0.600      0.022     -0.008      0.250
 H18  C11 #13    C12    5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C7   C12 #14    C11   37   37   37    0     120.499      0.522      0.029     -0.015     -0.411
 C11  C12 #14    C7    37   37   37    0     120.499      0.522      0.022     -0.012     -0.411
 C7   C12 #14    H19   37   37    5    0     120.815      0.244      0.029      0.004      0.250
 H19  C12 #14    C7     5   37   37    0     120.815      0.244      0.003      0.001      0.279
 C11  C12 #14    H19   37   37    5    0     118.686     -1.885      0.022     -0.027      0.250
 H19  C12 #14    C11    5   37   37    0     118.686     -1.885      0.003     -0.004      0.279
 P1   C13 #15    C14   25   37   37    0     118.640     -2.960      0.049     -0.182      0.500
 C14  C13 #15    P1    37   37   25    0     118.640     -2.960      0.030     -0.067      0.300
 P1   C13 #15    C18   25   37   37    0     122.672      1.072      0.049      0.066      0.500
 C18  C13 #15    P1    37   37   25    0     122.672      1.072      0.029      0.023      0.300
 C14  C13 #15    C18   37   37   37    0     118.686     -1.291      0.030      0.040     -0.411
 C18  C13 #15    C14   37   37   37    0     118.686     -1.291      0.029      0.038     -0.411
 C13  C14 #16    C15   37   37   37    0     120.753      0.776      0.030     -0.024     -0.411
 C15  C14 #16    C13   37   37   37    0     120.753      0.776      0.021     -0.017     -0.411
 C13  C14 #16    H20   37   37    5    0     119.618     -0.953      0.030     -0.018      0.250
 H20  C14 #16    C13    5   37   37    0     119.618     -0.953      0.005     -0.004      0.279
 C15  C14 #16    H20   37   37    5    0     119.628     -0.943      0.021     -0.012      0.250
 H20  C14 #16    C15    5   37   37    0     119.628     -0.943      0.005     -0.004      0.279
 C14  C15 #17    C16   37   37   37    0     119.937     -0.040      0.021      0.001     -0.411
 C16  C15 #17    C14   37   37   37    0     119.937     -0.040      0.019      0.001     -0.411
 C14  C15 #17    H21   37   37    5    0     119.941     -0.630      0.021     -0.008      0.250
 H21  C15 #17    C14    5   37   37    0     119.941     -0.630      0.003     -0.001      0.279
 C16  C15 #17    H21   37   37    5    0     120.121     -0.450      0.019     -0.005      0.250
 H21  C15 #17    C16    5   37   37    0     120.121     -0.450      0.003     -0.001      0.279
 C15  C16 #18    C17   37   37   37    0     119.979      0.002      0.019      0.000     -0.411
 C17  C16 #18    C15   37   37   37    0     119.979      0.002      0.020      0.000     -0.411
 C15  C16 #18    H22   37   37    5    0     119.974     -0.597      0.019     -0.007      0.250
 H22  C16 #18    C15    5   37   37    0     119.974     -0.597      0.003     -0.001      0.279
 C17  C16 #18    H22   37   37    5    0     120.046     -0.525      0.020     -0.006      0.250
 H22  C16 #18    C17    5   37   37    0     120.046     -0.525      0.003     -0.001      0.279
 C16  C17 #19    C18   37   37   37    0     120.146      0.169      0.020     -0.003     -0.411
 C18  C17 #19    C16   37   37   37    0     120.146      0.169      0.022     -0.004     -0.411
 C16  C17 #19    H23   37   37    5    0     119.885     -0.686      0.020     -0.008      0.250
 H23  C17 #19    C16    5   37   37    0     119.885     -0.686      0.003     -0.002      0.279
 C18  C17 #19    H23   37   37    5    0     119.969     -0.602      0.022     -0.008      0.250
 H23  C17 #19    C18    5   37   37    0     119.969     -0.602      0.003     -0.001      0.279
 C13  C18 #20    C17   37   37   37    0     120.498      0.521      0.029     -0.015     -0.411
 C17  C18 #20    C13   37   37   37    0     120.498      0.521      0.022     -0.012     -0.411
 C13  C18 #20    H24   37   37    5    0     120.813      0.242      0.029      0.004      0.250
 H24  C18 #20    C13    5   37   37    0     120.813      0.242      0.003      0.001      0.279
 C17  C18 #20    H24   37   37    5    0     118.689     -1.882      0.022     -0.026      0.250
 H24  C18 #20    C17    5   37   37    0     118.689     -1.882      0.003     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9532


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   C1   C2   C6 #8         25 37 37 37         0.401       0.000      0.035
 P1   C1   C6   C2 #4         25 37 37 37        -0.418       0.000      0.035
 C2   C1   C6   P1 #1         37 37 37 25         0.401       0.000      0.035
 C1   C2   C3   H10 #21       37 37 37  5         0.329       0.000      0.015
 C1   C2   H10  C3 #5         37 37  5 37        -0.325       0.000      0.015
 C3   C2   H10  C1 #3         37 37  5 37         0.325       0.000      0.015
 C2   C3   C4   H11 #22       37 37 37  5         0.250       0.000      0.015
 C2   C3   H11  C4 #6         37 37  5 37        -0.250       0.000      0.015
 C4   C3   H11  C2 #4         37 37  5 37         0.251       0.000      0.015
 C3   C4   C5   H12 #23       37 37 37  5         0.290       0.000      0.015
 C3   C4   H12  C5 #7         37 37  5 37        -0.290       0.000      0.015
 C5   C4   H12  C3 #5         37 37  5 37         0.290       0.000      0.015
 C4   C5   C6   H13 #24       37 37 37  5         0.225       0.000      0.015
 C4   C5   H13  C6 #8         37 37  5 37        -0.225       0.000      0.015
 C6   C5   H13  C4 #6         37 37  5 37         0.225       0.000      0.015
 C1   C6   C5   H14 #25       37 37 37  5        -0.127       0.000      0.015
 C1   C6   H14  C5 #7         37 37  5 37         0.128       0.000      0.015
 C5   C6   H14  C1 #3         37 37  5 37        -0.125       0.000      0.015
 P1   C7   C8   C12 #14       25 37 37 37         0.402       0.000      0.035
 P1   C7   C12  C8 #10        25 37 37 37        -0.419       0.000      0.035
 C8   C7   C12  P1 #1         37 37 37 25         0.402       0.000      0.035
 C7   C8   C9   H15 #26       37 37 37  5         0.332       0.000      0.015
 C7   C8   H15  C9 #11        37 37  5 37        -0.329       0.000      0.015
 C9   C8   H15  C7 #9         37 37  5 37         0.329       0.000      0.015
 C8   C9   C10  H16 #27       37 37 37  5         0.244       0.000      0.015
 C8   C9   H16  C10 #12       37 37  5 37        -0.244       0.000      0.015
 C10  C9   H16  C8 #10        37 37  5 37         0.244       0.000      0.015
 C9   C10  C11  H17 #28       37 37 37  5         0.293       0.000      0.015
 C9   C10  H17  C11 #13       37 37  5 37        -0.293       0.000      0.015
 C11  C10  H17  C9 #11        37 37  5 37         0.293       0.000      0.015
 C10  C11  C12  H18 #29       37 37 37  5         0.220       0.000      0.015
 C10  C11  H18  C12 #14       37 37  5 37        -0.220       0.000      0.015
 C12  C11  H18  C10 #12       37 37  5 37         0.220       0.000      0.015
 C7   C12  C11  H19 #30       37 37 37  5        -0.131       0.000      0.015
 C7   C12  H19  C11 #13       37 37  5 37         0.131       0.000      0.015
 C11  C12  H19  C7 #9         37 37  5 37        -0.129       0.000      0.015
 P1   C13  C14  C18 #20       25 37 37 37         0.402       0.000      0.035
 P1   C13  C18  C14 #16       25 37 37 37        -0.419       0.000      0.035
 C14  C13  C18  P1 #1         37 37 37 25         0.402       0.000      0.035
 C13  C14  C15  H20 #31       37 37 37  5         0.331       0.000      0.015
 C13  C14  H20  C15 #17       37 37  5 37        -0.327       0.000      0.015
 C15  C14  H20  C13 #15       37 37  5 37         0.327       0.000      0.015
 C14  C15  C16  H21 #32       37 37 37  5         0.243       0.000      0.015
 C14  C15  H21  C16 #18       37 37  5 37        -0.243       0.000      0.015
 C16  C15  H21  C14 #16       37 37  5 37         0.243       0.000      0.015
 C15  C16  C17  H22 #33       37 37 37  5         0.296       0.000      0.015
 C15  C16  H22  C17 #19       37 37  5 37        -0.296       0.000      0.015
 C17  C16  H22  C15 #17       37 37  5 37         0.296       0.000      0.015
 C16  C17  C18  H23 #34       37 37 37  5         0.222       0.000      0.015
 C16  C17  H23  C18 #20       37 37  5 37        -0.221       0.000      0.015
 C18  C17  H23  C16 #18       37 37  5 37         0.221       0.000      0.015
 C13  C18  C17  H24 #35       37 37 37  5        -0.129       0.000      0.015
 C13  C18  H24  C17 #19       37 37  5 37         0.129       0.000      0.015
 C17  C18  H24  C13 #15       37 37  5 37        -0.127       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0021


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #3      C2 #4      C3       25  37  37  37     0    -179.283     0.001   0.000   7.000   0.000
 P1   C1 #3      C2 #4      H10      25  37  37   5     0       1.096     0.003   0.000   7.000   0.000
 P1   C1 #3      C6 #8      C5       25  37  37  37     0     179.281     0.001   0.000   7.000   0.000
 P1   C1 #3      C6 #8      H14      25  37  37   5     0      -0.867     0.002   0.000   7.000   0.000
 P1   C7 #9      C8 #10     C9       25  37  37  37     0    -179.287     0.001   0.000   7.000   0.000
 P1   C7 #9      C8 #10     H15      25  37  37   5     0       1.095     0.003   0.000   7.000   0.000
 P1   C7 #9      C12 #14    C11      25  37  37  37     0     179.285     0.001   0.000   7.000   0.000
 P1   C7 #9      C12 #14    H19      25  37  37   5     0      -0.868     0.002   0.000   7.000   0.000
 P1   C13 #15    C14 #16    C15      25  37  37  37     0    -179.285     0.001   0.000   7.000   0.000
 P1   C13 #15    C14 #16    H20      25  37  37   5     0       1.095     0.003   0.000   7.000   0.000
 P1   C13 #15    C18 #20    C17      25  37  37  37     0     179.283     0.001   0.000   7.000   0.000
 P1   C13 #15    C18 #20    H24      25  37  37   5     0      -0.867     0.002   0.000   7.000   0.000
 O1   P1 #1      C1 #3      C2       32  25  37  37     0     -36.438     0.000   0.000   0.000   0.000
 O1   P1 #1      C1 #3      C6       32  25  37  37     0     144.037     0.000   0.000   0.000   0.000
 O1   P1 #1      C7 #9      C8       32  25  37  37     0     -36.435     0.000   0.000   0.000   0.000
 O1   P1 #1      C7 #9      C12      32  25  37  37     0     144.043     0.000   0.000   0.000   0.000
 O1   P1 #1      C13 #15    C14      32  25  37  37     0     -36.438     0.000   0.000   0.000   0.000
 O1   P1 #1      C13 #15    C18      32  25  37  37     0     144.040     0.000   0.000   0.000   0.000
 C1   P1 #1      C7 #9      C8       37  25  37  37     0      85.212     0.000   0.000   0.000   0.000
 C1   P1 #1      C7 #9      C12      37  25  37  37     0     -94.310     0.000   0.000   0.000   0.000
 C1   P1 #1      C13 #15    C14      37  25  37  37     0    -158.088     0.000   0.000   0.000   0.000
 C1   P1 #1      C13 #15    C18      37  25  37  37     0      22.390     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -0.084     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H11      37  37  37   5     0    -179.795     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0       0.050     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H13      37  37  37   5     0     179.790     0.000   0.000   7.000   0.000
 C2   C1 #3      P1 #1      C7       37  37  25  37     0    -158.086     0.000   0.000   0.000   0.000
 C2   C1 #3      P1 #1      C13      37  37  25  37     0      85.214     0.000   0.000   0.000   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0      -0.243     0.000   0.000   7.000   0.000
 C2   C1 #3      C6 #8      H14      37  37  37   5     0     179.609     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.113     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H12      37  37  37   5     0    -179.778     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       0.260     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.130     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H13      37  37  37   5     0    -179.610     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H10      37  37  37   5     0     179.537     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H14      37  37  37   5     0    -179.805     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H11      37  37  37   5     0     179.597     0.000   0.000   7.000   0.000
 C6   C1 #3      P1 #1      C7       37  37  25  37     0      22.390     0.000   0.000   0.000   0.000
 C6   C1 #3      P1 #1      C13      37  37  25  37     0     -94.310     0.000   0.000   0.000   0.000
 C6   C1 #3      C2 #4      H10      37  37  37   5     0    -179.361     0.001   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H12      37  37  37   5     0     179.795     0.000   0.000   7.000   0.000
 C7   P1 #1      C13 #15    C14      37  25  37  37     0      85.213     0.000   0.000   0.000   0.000
 C7   P1 #1      C13 #15    C18      37  25  37  37     0     -94.309     0.000   0.000   0.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.078     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H16      37  37  37   5     0    -179.797     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    C10      37  37  37  37     0       0.045     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    H18      37  37  37   5     0     179.790     0.000   0.000   7.000   0.000
 C8   C7 #9      P1 #1      C13      37  37  25  37     0    -158.089     0.000   0.000   0.000   0.000
 C8   C7 #9      C12 #14    C11      37  37  37  37     0      -0.237     0.000   0.000   7.000   0.000
 C8   C7 #9      C12 #14    H19      37  37  37   5     0     179.610     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0      -0.120     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H17      37  37  37   5     0    -179.781     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      C12      37  37  37  37     0       0.254     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    C12      37  37  37  37     0       0.136     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H18      37  37  37   5     0    -179.610     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H15      37  37  37   5     0     179.540     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H19      37  37  37   5     0    -179.806     0.000   0.000   7.000   0.000
 C11  C10 #12    C9 #11     H16      37  37  37   5     0     179.599     0.000   0.000   7.000   0.000
 C12  C7 #9      P1 #1      C13      37  37  25  37     0      22.389     0.000   0.000   0.000   0.000
 C12  C7 #9      C8 #10     H15      37  37  37   5     0    -179.363     0.001   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H17      37  37  37   5     0     179.797     0.000   0.000   7.000   0.000
 C13  C14 #16    C15 #17    C16      37  37  37  37     0      -0.079     0.000   0.000   7.000   0.000
 C13  C14 #16    C15 #17    H21      37  37  37   5     0    -179.799     0.000   0.000   7.000   0.000
 C13  C18 #20    C17 #19    C16      37  37  37  37     0       0.046     0.000   0.000   7.000   0.000
 C13  C18 #20    C17 #19    H23      37  37  37   5     0     179.790     0.000   0.000   7.000   0.000
 C14  C13 #15    C18 #20    C17      37  37  37  37     0      -0.239     0.000   0.000   7.000   0.000
 C14  C13 #15    C18 #20    H24      37  37  37   5     0     179.611     0.000   0.000   7.000   0.000
 C14  C15 #17    C16 #18    C17      37  37  37  37     0      -0.119     0.000   0.000   7.000   0.000
 C14  C15 #17    C16 #18    H22      37  37  37   5     0    -179.778     0.000   0.000   7.000   0.000
 C15  C14 #16    C13 #15    C18      37  37  37  37     0       0.256     0.000   0.000   7.000   0.000
 C15  C16 #18    C17 #19    C18      37  37  37  37     0       0.136     0.000   0.000   7.000   0.000
 C15  C16 #18    C17 #19    H23      37  37  37   5     0    -179.608     0.000   0.000   7.000   0.000
 C16  C15 #17    C14 #16    H20      37  37  37   5     0     179.541     0.000   0.000   7.000   0.000
 C16  C17 #19    C18 #20    H24      37  37  37   5     0    -179.807     0.000   0.000   7.000   0.000
 C17  C16 #18    C15 #17    H21      37  37  37   5     0     179.600     0.000   0.000   7.000   0.000
 C18  C13 #15    C14 #16    H20      37  37  37   5     0    -179.364     0.001   0.000   7.000   0.000
 C18  C17 #19    C16 #18    H22      37  37  37   5     0     179.794     0.000   0.000   7.000   0.000
 H10  C2 #4      C3 #5      H11       5  37  37   5     0      -0.174     0.000   0.000   7.000   0.000
 H11  C3 #5      C4 #6      H12       5  37  37   5     0      -0.068     0.000   0.000   7.000   0.000
 H12  C4 #6      C5 #7      H13       5  37  37   5     0       0.055     0.000   0.000   7.000   0.000
 H13  C5 #7      C6 #8      H14       5  37  37   5     0      -0.065     0.000   0.000   7.000   0.000
 H15  C8 #10     C9 #11     H16       5  37  37   5     0      -0.179     0.000   0.000   7.000   0.000
 H16  C9 #11     C10 #12    H17       5  37  37   5     0      -0.063     0.000   0.000   7.000   0.000
 H17  C10 #12    C11 #13    H18       5  37  37   5     0       0.052     0.000   0.000   7.000   0.000
 H18  C11 #13    C12 #14    H19       5  37  37   5     0      -0.060     0.000   0.000   7.000   0.000
 H20  C14 #16    C15 #17    H21       5  37  37   5     0      -0.179     0.000   0.000   7.000   0.000
 H21  C15 #17    C16 #18    H22       5  37  37   5     0      -0.059     0.000   0.000   7.000   0.000
 H22  C16 #18    C17 #19    H23       5  37  37   5     0       0.050     0.000   0.000   7.000   0.000
 H23  C17 #19    C18 #20    H24       5  37  37   5     0      -0.063     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0287


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   107.708    38.004    78.511   -40.507    69.703     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #2       3.135    0.447    1.028   -0.581    8.210  3.955  0.064 
 C3 #5      P1 #1       4.078   -0.122    0.096   -0.218  -10.108  3.995  0.125 
 C3 #5      O1 #2       4.497   -0.043    0.012   -0.055    7.668  3.955  0.064 
 C4 #6      P1 #1       4.611   -0.078    0.019   -0.097  -11.936  3.995  0.125 
 C4 #6      C1 #3       2.808    3.782    5.579   -1.797    1.817  4.193  0.068 
 C5 #7      P1 #1       4.114   -0.120    0.085   -0.205  -10.021  3.995  0.125 
 C5 #7      C2 #4       2.785    4.091    5.983   -1.892    1.976  4.193  0.068 
 C6 #8      O1 #2       3.969   -0.064    0.062   -0.126    6.507  3.955  0.064 
 C6 #8      C3 #5       2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C7 #9      C2 #4       4.195   -0.068    0.067   -0.135    1.223  4.193  0.068 
 C7 #9      C5 #7       4.588   -0.054    0.021   -0.075    1.493  4.193  0.068 
 C7 #9      C6 #8       3.214    0.786    1.546   -0.760    1.591  4.193  0.068 
 C8 #10     O1 #2       3.135    0.447    1.028   -0.581    8.210  3.955  0.064 
 C8 #10     C1 #3       3.651    0.041    0.375   -0.334    1.403  4.193  0.068 
 C8 #10     C2 #4       4.791   -0.045    0.012   -0.056    1.543  4.193  0.068 
 C8 #10     C6 #8       3.864   -0.042    0.189   -0.231    1.909  4.193  0.068 
 C9 #11     P1 #1       4.078   -0.122    0.096   -0.218  -10.108  3.995  0.125 
 C9 #11     O1 #2       4.497   -0.043    0.012   -0.055    7.668  3.955  0.064 
 C9 #11     C6 #8       4.814   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C10 #12    P1 #1       4.611   -0.078    0.019   -0.097  -11.936  3.995  0.125 
 C10 #12    C7 #9       2.808    3.782    5.580   -1.798    1.817  4.193  0.068 
 C11 #13    P1 #1       4.114   -0.120    0.085   -0.205  -10.021  3.995  0.125 
 C11 #13    C6 #8       4.725   -0.048    0.014   -0.062    1.565  4.193  0.068 
 C11 #13    C8 #10      2.785    4.091    5.982   -1.892    1.976  4.193  0.068 
 C12 #14    O1 #2       3.969   -0.064    0.062   -0.126    6.507  3.955  0.064 
 C12 #14    C1 #3       3.792   -0.023    0.238   -0.261    1.352  4.193  0.068 
 C12 #14    C6 #8       3.754   -0.010    0.269   -0.279    1.964  4.193  0.068 
 C12 #14    C9 #11      2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C13 #15    C2 #4       3.651    0.041    0.375   -0.334    1.403  4.193  0.068 
 C13 #15    C6 #8       3.792   -0.023    0.238   -0.261    1.352  4.193  0.068 
 C13 #15    C8 #10      4.195   -0.068    0.067   -0.135    1.223  4.193  0.068 
 C13 #15    C11 #13     4.588   -0.054    0.021   -0.075    1.493  4.193  0.068 
 C13 #15    C12 #14     3.214    0.786    1.546   -0.760    1.591  4.193  0.068 
 C14 #16    O1 #2       3.135    0.447    1.028   -0.581    8.210  3.955  0.064 
 C14 #16    C1 #3       4.195   -0.068    0.067   -0.135    1.223  4.193  0.068 
 C14 #16    C2 #4       4.791   -0.045    0.012   -0.056    1.543  4.193  0.068 
 C14 #16    C7 #9       3.651    0.041    0.375   -0.334    1.403  4.193  0.068 
 C14 #16    C8 #10      4.791   -0.045    0.012   -0.056    1.543  4.193  0.068 
 C14 #16    C12 #14     3.864   -0.042    0.189   -0.231    1.909  4.193  0.068 
 C15 #17    P1 #1       4.078   -0.122    0.096   -0.218  -10.108  3.995  0.125 
 C15 #17    O1 #2       4.497   -0.043    0.012   -0.055    7.668  3.955  0.064 
 C15 #17    C12 #14     4.814   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C16 #18    P1 #1       4.611   -0.078    0.019   -0.097  -11.936  3.995  0.125 
 C16 #18    C13 #15     2.808    3.782    5.579   -1.797    1.817  4.193  0.068 
 C17 #19    P1 #1       4.114   -0.120    0.085   -0.206  -10.021  3.995  0.125 
 C17 #19    C1 #3       4.588   -0.054    0.021   -0.075    1.493  4.193  0.068 
 C17 #19    C12 #14     4.725   -0.048    0.014   -0.062    1.565  4.193  0.068 
 C17 #19    C14 #16     2.785    4.092    5.984   -1.892    1.976  4.193  0.068 
 C18 #20    O1 #2       3.969   -0.064    0.062   -0.126    6.507  3.955  0.064 
 C18 #20    C1 #3       3.214    0.785    1.545   -0.760    1.591  4.193  0.068 
 C18 #20    C2 #4       3.864   -0.042    0.189   -0.231    1.909  4.193  0.068 
 C18 #20    C3 #5       4.814   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C18 #20    C5 #7       4.725   -0.048    0.014   -0.062    1.565  4.193  0.068 
 C18 #20    C6 #8       3.754   -0.010    0.269   -0.279    1.964  4.193  0.068 
 C18 #20    C7 #9       3.792   -0.023    0.238   -0.261    1.352  4.193  0.068 
 C18 #20    C12 #14     3.754   -0.010    0.269   -0.279    1.964  4.193  0.068 
 C18 #20    C15 #17     2.791    4.015    5.884   -1.869    1.973  4.193  0.068 
 H10 #21    P1 #1       2.878    0.154    0.547   -0.393   14.249  3.449  0.061 
 H10 #21    O1 #2       2.773    0.118    0.362   -0.243  -12.349  3.368  0.034 
 H10 #21    C4 #6       3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H10 #21    C5 #7       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #21    C6 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #21    C13 #15     3.621   -0.022    0.044   -0.066   -1.886  3.793  0.025 
 H10 #21    C18 #20     4.043   -0.022    0.011   -0.032   -1.825  3.793  0.025 
 H11 #22    C1 #3       3.416   -0.007    0.091   -0.097   -1.498  3.793  0.025 
 H11 #22    C5 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H11 #22    C6 #8       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H11 #22    H10 #21     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H12 #23    C1 #3       3.895   -0.024    0.017   -0.041   -1.755  3.793  0.025 
 H12 #23    C2 #4       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H12 #23    C6 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #23    H11 #22     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H13 #24    C1 #3       3.414   -0.006    0.091   -0.098   -1.499  3.793  0.025 
 H13 #24    C2 #4       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H13 #24    C3 #5       3.397   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H13 #24    H12 #23     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H14 #25    P1 #1       2.991    0.044    0.351   -0.306   13.722  3.449  0.061 
 H14 #25    C2 #4       3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H14 #25    C3 #5       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H14 #25    C4 #6       3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H14 #25    C7 #9       2.770    0.534    0.909   -0.375   -2.455  3.793  0.025 
 H14 #25    C8 #10      3.440   -0.010    0.083   -0.093   -2.141  3.793  0.025 
 H14 #25    C11 #13     3.807   -0.025    0.023   -0.048   -1.937  3.793  0.025 
 H14 #25    C12 #14     3.006    0.171    0.394   -0.222   -2.445  3.793  0.025 
 H14 #25    C13 #15     3.889   -0.024    0.018   -0.042   -1.758  3.793  0.025 
 H14 #25    C18 #20     3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H14 #25    H13 #24     2.461    0.064    0.211   -0.146    2.231  2.970  0.022 
 H15 #26    P1 #1       2.878    0.154    0.547   -0.393   14.249  3.449  0.061 
 H15 #26    O1 #2       2.773    0.118    0.362   -0.243  -12.349  3.368  0.034 
 H15 #26    C1 #3       3.621   -0.022    0.044   -0.066   -1.886  3.793  0.025 
 H15 #26    C6 #8       4.043   -0.022    0.011   -0.032   -1.825  3.793  0.025 
 H15 #26    C10 #12     3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H15 #26    C11 #13     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H15 #26    C12 #14     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H16 #27    C7 #9       3.416   -0.007    0.091   -0.097   -1.498  3.793  0.025 
 H16 #27    C11 #13     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H16 #27    C12 #14     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H16 #27    H15 #26     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H17 #28    C7 #9       3.895   -0.024    0.017   -0.041   -1.755  3.793  0.025 
 H17 #28    C8 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H17 #28    C12 #14     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H17 #28    H16 #27     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H18 #29    C7 #9       3.414   -0.006    0.091   -0.098   -1.499  3.793  0.025 
 H18 #29    C8 #10      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H18 #29    C9 #11      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H18 #29    H17 #28     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H19 #30    P1 #1       2.991    0.044    0.351   -0.306   13.722  3.449  0.061 
 H19 #30    C1 #3       3.889   -0.024    0.018   -0.042   -1.758  3.793  0.025 
 H19 #30    C6 #8       3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H19 #30    C8 #10      3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H19 #30    C9 #11      3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H19 #30    C10 #12     3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H19 #30    C13 #15     2.770    0.534    0.909   -0.375   -2.455  3.793  0.025 
 H19 #30    C14 #16     3.440   -0.010    0.083   -0.093   -2.141  3.793  0.025 
 H19 #30    C17 #19     3.807   -0.025    0.023   -0.048   -1.937  3.793  0.025 
 H19 #30    C18 #20     3.006    0.171    0.394   -0.222   -2.445  3.793  0.025 
 H19 #30    H18 #29     2.461    0.064    0.211   -0.146    2.231  2.970  0.022 
 H20 #31    P1 #1       2.878    0.154    0.547   -0.393   14.250  3.449  0.061 
 H20 #31    O1 #2       2.773    0.118    0.362   -0.243  -12.349  3.368  0.034 
 H20 #31    C7 #9       3.621   -0.022    0.044   -0.066   -1.886  3.793  0.025 
 H20 #31    C12 #14     4.043   -0.022    0.011   -0.032   -1.825  3.793  0.025 
 H20 #31    C16 #18     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H20 #31    C17 #19     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H20 #31    C18 #20     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H21 #32    C13 #15     3.416   -0.007    0.091   -0.097   -1.498  3.793  0.025 
 H21 #32    C17 #19     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H21 #32    C18 #20     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H21 #32    H20 #31     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H22 #33    C13 #15     3.895   -0.024    0.017   -0.041   -1.755  3.793  0.025 
 H22 #33    C14 #16     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H22 #33    C18 #20     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H22 #33    H21 #32     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H23 #34    C13 #15     3.414   -0.006    0.091   -0.098   -1.499  3.793  0.025 
 H23 #34    C14 #16     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H23 #34    C15 #17     3.397   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H23 #34    H22 #33     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H24 #35    P1 #1       2.991    0.044    0.351   -0.306   13.722  3.449  0.061 
 H24 #35    C1 #3       2.770    0.534    0.909   -0.375   -2.455  3.793  0.025 
 H24 #35    C2 #4       3.440   -0.010    0.083   -0.093   -2.141  3.793  0.025 
 H24 #35    C5 #7       3.807   -0.025    0.023   -0.048   -1.937  3.793  0.025 
 H24 #35    C6 #8       3.006    0.171    0.394   -0.222   -2.445  3.793  0.025 
 H24 #35    C7 #9       3.889   -0.024    0.018   -0.042   -1.758  3.793  0.025 
 H24 #35    C12 #14     3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H24 #35    C14 #16     3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H24 #35    C15 #17     3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H24 #35    C16 #18     3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H24 #35    H23 #34     2.461    0.065    0.211   -0.146    2.231  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CEWVIJ10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        10    N2 #4        10
 N3 #5        39    N4 #6        66    C1 #7         3    C2 #8        64
 C3 #9        63    C4 #10        3    C5 #11       63    C6 #12        1
 C7 #13        1    C8 #14        1    C9 #15        1    C10 #16       1
 H1 #17       23    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5    H14 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CN   N1 #3       NC=O   N2 #4       NC=O
 N3 #5       NPYL   N4 #6       N5B    C1 #7       CONN   C2 #8       C5B 
 C3 #9       C5A    C4 #10      C=ON   C5 #11      C5A    C6 #12      CR  
 C7 #13      CR     C8 #14      CR     C9 #15      CR     C10 #16     CR  
 H1 #17      HPYL   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC     H14 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3     -0.420    N2 #4     -0.423
 N3 #5      0.033    N4 #6     -0.565    C1 #7      0.690    C2 #8      0.290
 C3 #9     -0.237    C4 #10     0.715    C5 #11     0.037    C6 #12     0.300
 C7 #13     0.300    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.270    H2 #18     0.150    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -123.17150
 
 Bond Stretching          2.65739
 Angle Bending            6.61749
 Out-of-Plane Bending    -0.00114
 Stretch-Bend            -0.28944
 Bond Torsion
     Rotatable Bonds     -6.50541
     Ring Bonds          -1.39244
     Total Torsion       -7.89785
 Nonbonded
     vdW Repulsion       53.23950
     vdW Attraction     -30.77226
     Net vdW             22.46724
 Electrostatic         -146.72520
 
     RMS gradient =  2.18E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #7          7    3     0      1.235    1.222    0.013     0.151    12.950
 O2 #2      C4 #10         7    3     0      1.227    1.222    0.005     0.019    12.950
 N1 #3      C1 #7         10    3     0      1.412    1.369    0.043     0.699     5.829
 N1 #3      C4 #10        10    3     0      1.396    1.369    0.027     0.299     5.829
 N1 #3      C6 #12        10    1     0      1.450    1.436    0.014     0.060     4.664
 N2 #4      C1 #7         10    3     0      1.399    1.369    0.030     0.355     5.829
 N2 #4      C2 #8         10   64     0      1.375    1.376   -0.001     0.000     5.952
 N2 #4      C7 #13        10    1     0      1.461    1.436    0.025     0.204     4.664
 N3 #5      C3 #9         39   63     0      1.364    1.364    0.000     0.000     6.301
 N3 #5      C5 #11        39   63     0      1.371    1.364    0.007     0.022     6.301
 N3 #5      H1 #17        39   23     0      1.012    1.012    0.000     0.000     7.112
 N4 #6      C2 #8         66   64     0      1.362    1.369   -0.007     0.015     4.456
 N4 #6      C5 #11        66   63     0      1.318    1.313    0.005     0.017     8.326
 C2 #8      C3 #9         64   63     0      1.359    1.377   -0.018     0.174     7.118
 C3 #9      C4 #10        63    3     1      1.417    1.423   -0.006     0.016     5.468
 C5 #11     H2 #18        63    5     0      1.082    1.080    0.002     0.002     5.531
 C6 #12     H3 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H4 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H5 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     C8 #14         1    1     0      1.541    1.508    0.033     0.317     4.258
 C7 #13     H6 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #13     H7 #23         1    5     0      1.098    1.093    0.005     0.008     4.766
 C8 #14     C9 #15         1    1     0      1.530    1.508    0.022     0.141     4.258
 C8 #14     C10 #16        1    1     0      1.530    1.508    0.022     0.137     4.258
 C8 #14     H8 #24         1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #15     H9 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #15     H10 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #15     H11 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #16    H12 #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #16    H13 #29        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #16    H14 #30        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.6574


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C4     3   10    3    0     125.617    120.274      5.343      0.427      0.709
 C1   N1 #3      C6     3   10    1    0     116.278    119.600     -3.322      0.203      0.821
 C4   N1 #3      C6     3   10    1    0     118.100    119.600     -1.500      0.041      0.821
 C1   N2 #4      C2     3   10   64    0     119.062    117.574      1.488      0.050      1.048
 C1   N2 #4      C7     3   10    1    0     120.264    119.600      0.664      0.008      0.821
 C2   N2 #4      C7    64   10    1    0     120.669    121.315     -0.646      0.009      0.960
 C3   N3 #5      C5    63   39   63    0     106.602    109.599     -2.997      0.232      1.152
 C3   N3 #5      H1    63   39   23    0     126.316    127.770     -1.454      0.026      0.551
 C5   N3 #5      H1    63   39   23    0     127.082    127.770     -0.688      0.006      0.551
 C2   N4 #6      C5    64   66   63    0     104.511    103.779      0.732      0.014      1.206
 O1   C1 #7      N1     7    3   10    0     120.889    127.152     -6.263      0.814      0.907
 O1   C1 #7      N2     7    3   10    0     121.820    127.152     -5.332      0.586      0.907
 N1   C1 #7      N2    10    3   10    0     117.291    114.923      2.368      0.195      1.612
 N2   C2 #8      N4    10   64   66    0     126.821    121.125      5.696      0.727      1.065
 N2   C2 #8      C3    10   64   63    0     121.590    123.695     -2.105      0.092      0.937
 N4   C2 #8      C3    66   64   63    0     111.589    111.621     -0.032      0.000      1.038
 N3   C3 #9      C2    39   63   64    0     105.557    107.255     -1.698      0.052      0.813
 N3   C3 #9      C4    39   63    3    1     130.591    125.395      5.196      0.513      0.900
 C2   C3 #9      C4    64   63    3    1     123.852    130.065     -6.213      0.676      0.766
 O2   C4 #10     N1     7    3   10    0     125.183    127.152     -1.969      0.078      0.907
 O2   C4 #10     C3     7    3   63    1     122.233    126.456     -4.223      0.417      1.036
 N1   C4 #10     C3    10    3   63    1     112.585    114.623     -2.038      0.099      1.075
 N3   C5 #11     N4    39   63   66    0     111.742    110.865      0.877      0.017      1.012
 N3   C5 #11     H2    39   63    5    0     122.363    121.127      1.236      0.020      0.617
 N4   C5 #11     H2    66   63    5    0     125.895    125.134      0.761      0.008      0.643
 N1   C6 #12     H3    10    1    5    0     108.860    107.646      1.214      0.024      0.740
 N1   C6 #12     H4    10    1    5    0     109.062    107.646      1.416      0.032      0.740
 N1   C6 #12     H5    10    1    5    0     112.569    107.646      4.923      0.380      0.740
 H3   C6 #12     H4     5    1    5    0     108.400    108.836     -0.436      0.002      0.516
 H3   C6 #12     H5     5    1    5    0     108.960    108.836      0.124      0.000      0.516
 H4   C6 #12     H5     5    1    5    0     108.906    108.836      0.070      0.000      0.516
 N2   C7 #13     C8    10    1    1    0     113.380    109.960      3.420      0.263      1.050
 N2   C7 #13     H6    10    1    5    0     109.548    107.646      1.902      0.058      0.740
 N2   C7 #13     H7    10    1    5    0     107.629    107.646     -0.017      0.000      0.740
 C8   C7 #13     H6     1    1    5    0     109.747    110.549     -0.802      0.009      0.636
 C8   C7 #13     H7     1    1    5    0     110.148    110.549     -0.401      0.002      0.636
 H6   C7 #13     H7     5    1    5    0     106.116    108.836     -2.720      0.085      0.516
 C7   C8 #14     C9     1    1    1    0     109.781    109.608      0.173      0.001      0.851
 C7   C8 #14     C10    1    1    1    0     112.169    109.608      2.561      0.120      0.851
 C7   C8 #14     H8     1    1    5    0     109.290    110.549     -1.259      0.022      0.636
 C9   C8 #14     C10    1    1    1    0     109.834    109.608      0.226      0.001      0.851
 C9   C8 #14     H8     1    1    5    0     107.779    110.549     -2.770      0.109      0.636
 C10  C8 #14     H8     1    1    5    0     107.870    110.549     -2.679      0.102      0.636
 C8   C9 #15     H9     1    1    5    0     110.799    110.549      0.250      0.001      0.636
 C8   C9 #15     H10    1    1    5    0     111.294    110.549      0.745      0.008      0.636
 C8   C9 #15     H11    1    1    5    0     110.835    110.549      0.286      0.001      0.636
 H9   C9 #15     H10    5    1    5    0     108.065    108.836     -0.771      0.007      0.516
 H9   C9 #15     H11    5    1    5    0     107.684    108.836     -1.152      0.015      0.516
 H10  C9 #15     H11    5    1    5    0     108.025    108.836     -0.811      0.007      0.516
 C8   C10 #16    H12    1    1    5    0     111.226    110.549      0.677      0.006      0.636
 C8   C10 #16    H13    1    1    5    0     110.720    110.549      0.171      0.000      0.636
 C8   C10 #16    H14    1    1    5    0     111.302    110.549      0.753      0.008      0.636
 H12  C10 #16    H13    5    1    5    0     107.283    108.836     -1.553      0.028      0.516
 H12  C10 #16    H14    5    1    5    0     108.229    108.836     -0.607      0.004      0.516
 H13  C10 #16    H14    5    1    5    0     107.920    108.836     -0.916      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.6175


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C4     3   10    3    0     125.617      5.343      0.043     -0.125     -0.219
 C4   N1 #3      C1     3   10    3    0     125.617      5.343      0.027     -0.081     -0.219
 C1   N1 #3      C6     3   10    1    0     116.278     -3.322      0.043     -0.121      0.340
 C6   N1 #3      C1     1   10    3    0     116.278     -3.322      0.014      0.002     -0.021
 C4   N1 #3      C6     3   10    1    0     118.100     -1.500      0.027     -0.035      0.340
 C6   N1 #3      C4     1   10    3    0     118.100     -1.500      0.014      0.001     -0.021
 C1   N2 #4      C2     3   10   64    0     119.062      1.488      0.030      0.034      0.300
 C2   N2 #4      C1    64   10    3    0     119.062      1.488     -0.001     -0.001      0.300
 C1   N2 #4      C7     3   10    1    0     120.264      0.664      0.030      0.017      0.340
 C7   N2 #4      C1     1   10    3    0     120.264      0.664      0.025     -0.001     -0.021
 C2   N2 #4      C7    64   10    1    0     120.669     -0.646     -0.001      0.000      0.300
 C7   N2 #4      C2     1   10   64    0     120.669     -0.646      0.025     -0.012      0.300
 C3   N3 #5      C5    63   39   63    0     106.602     -2.997      0.000      0.001      0.469
 C5   N3 #5      C3    63   39   63    0     106.602     -2.997      0.007     -0.024      0.469
 C3   N3 #5      H1    63   39   23    0     126.316     -1.454      0.000      0.000      0.422
 H1   N3 #5      C3    23   39   63    0     126.316     -1.454      0.000      0.000     -0.131
 C5   N3 #5      H1    63   39   23    0     127.082     -0.688      0.007     -0.005      0.422
 H1   N3 #5      C5    23   39   63    0     127.082     -0.688      0.000      0.000     -0.131
 C2   N4 #6      C5    64   66   63    0     104.511      0.732     -0.007      0.002     -0.173
 C5   N4 #6      C2    63   66   64    0     104.511      0.732      0.005      0.002      0.213
 O1   C1 #7      N1     7    3   10    0     120.889     -6.263      0.013     -0.156      0.771
 N1   C1 #7      O1    10    3    7    0     120.889     -6.263      0.043     -0.236      0.353
 O1   C1 #7      N2     7    3   10    0     121.820     -5.332      0.013     -0.133      0.771
 N2   C1 #7      O1    10    3    7    0     121.820     -5.332      0.030     -0.142      0.353
 N1   C1 #7      N2    10    3   10    0     117.291      2.368      0.043      0.266      1.050
 N2   C1 #7      N1    10    3   10    0     117.291      2.368      0.030      0.187      1.050
 N2   C2 #8      N4    10   64   66    0     126.821      5.696     -0.001     -0.004      0.300
 N4   C2 #8      N2    66   64   10    0     126.821      5.696     -0.007     -0.029      0.300
 N2   C2 #8      C3    10   64   63    0     121.590     -2.105     -0.001      0.002      0.300
 C3   C2 #8      N2    63   64   10    0     121.590     -2.105     -0.018      0.029      0.300
 N4   C2 #8      C3    66   64   63    0     111.589     -0.032     -0.007      0.000      0.078
 C3   C2 #8      N4    63   64   66    0     111.589     -0.032     -0.018      0.000      0.171
 N3   C3 #9      C2    39   63   64    0     105.557     -1.698      0.000      0.000      0.422
 C2   C3 #9      N3    64   63   39    0     105.557     -1.698     -0.018      0.032      0.409
 N3   C3 #9      C4    39   63    3    1     130.591      5.196      0.000     -0.001      0.300
 C4   C3 #9      N3     3   63   39    1     130.591      5.196     -0.006     -0.025      0.300
 C2   C3 #9      C4    64   63    3    1     123.852     -6.213     -0.018      0.085      0.300
 C4   C3 #9      C2     3   63   64    1     123.852     -6.213     -0.006      0.030      0.300
 O2   C4 #10     N1     7    3   10    0     125.183     -1.969      0.005     -0.017      0.771
 N1   C4 #10     O2    10    3    7    0     125.183     -1.969      0.027     -0.048      0.353
 O2   C4 #10     C3     7    3   63    2     122.233     -4.223      0.005     -0.015      0.300
 C3   C4 #10     O2    63    3    7    2     122.233     -4.223     -0.006      0.020      0.300
 N1   C4 #10     C3    10    3   63    2     112.585     -2.038      0.027     -0.042      0.300
 C3   C4 #10     N1    63    3   10    2     112.585     -2.038     -0.006      0.010      0.300
 N3   C5 #11     N4    39   63   66    0     111.742      0.877      0.007      0.007      0.436
 N4   C5 #11     N3    66   63   39    0     111.742      0.877      0.005      0.006      0.525
 N3   C5 #11     H2    39   63    5    0     122.363      1.236      0.007      0.014      0.654
 H2   C5 #11     N3     5   63   39    0     122.363      1.236      0.002      0.000      0.009
 N4   C5 #11     H2    66   63    5    0     125.895      0.761      0.005      0.005      0.464
 H2   C5 #11     N4     5   63   66    0     125.895      0.761      0.002      0.001      0.110
 N1   C6 #12     H3    10    1    5    0     108.860      1.214      0.014      0.011      0.261
 H3   C6 #12     N1     5    1   10    0     108.860      1.214      0.002      0.000      0.043
 N1   C6 #12     H4    10    1    5    0     109.062      1.416      0.014      0.013      0.261
 H4   C6 #12     N1     5    1   10    0     109.062      1.416      0.002      0.000      0.043
 N1   C6 #12     H5    10    1    5    0     112.569      4.923      0.014      0.044      0.261
 H5   C6 #12     N1     5    1   10    0     112.569      4.923      0.000      0.000      0.043
 H3   C6 #12     H4     5    1    5    0     108.400     -0.436      0.002      0.000      0.115
 H4   C6 #12     H3     5    1    5    0     108.400     -0.436      0.002      0.000      0.115
 H3   C6 #12     H5     5    1    5    0     108.960      0.124      0.002      0.000      0.115
 H5   C6 #12     H3     5    1    5    0     108.960      0.124      0.000      0.000      0.115
 H4   C6 #12     H5     5    1    5    0     108.906      0.070      0.002      0.000      0.115
 H5   C6 #12     H4     5    1    5    0     108.906      0.070      0.000      0.000      0.115
 N2   C7 #13     C8    10    1    1    0     113.380      3.420      0.025      0.073      0.338
 C8   C7 #13     N2     1    1   10    0     113.380      3.420      0.033      0.053      0.187
 N2   C7 #13     H6    10    1    5    0     109.548      1.902      0.025      0.032      0.261
 H6   C7 #13     N2     5    1   10    0     109.548      1.902      0.004      0.001      0.043
 N2   C7 #13     H7    10    1    5    0     107.629     -0.017      0.025      0.000      0.261
 H7   C7 #13     N2     5    1   10    0     107.629     -0.017      0.005      0.000      0.043
 C8   C7 #13     H6     1    1    5    0     109.747     -0.802      0.033     -0.015      0.227
 H6   C7 #13     C8     5    1    1    0     109.747     -0.802      0.004     -0.001      0.070
 C8   C7 #13     H7     1    1    5    0     110.148     -0.401      0.033     -0.008      0.227
 H7   C7 #13     C8     5    1    1    0     110.148     -0.401      0.005      0.000      0.070
 H6   C7 #13     H7     5    1    5    0     106.116     -2.720      0.004     -0.003      0.115
 H7   C7 #13     H6     5    1    5    0     106.116     -2.720      0.005     -0.004      0.115
 C7   C8 #14     C9     1    1    1    0     109.781      0.173      0.033      0.003      0.206
 C9   C8 #14     C7     1    1    1    0     109.781      0.173      0.022      0.002      0.206
 C7   C8 #14     C10    1    1    1    0     112.169      2.561      0.033      0.044      0.206
 C10  C8 #14     C7     1    1    1    0     112.169      2.561      0.022      0.029      0.206
 C7   C8 #14     H8     1    1    5    0     109.290     -1.259      0.033     -0.024      0.227
 H8   C8 #14     C7     5    1    1    0     109.290     -1.259      0.004     -0.001      0.070
 C9   C8 #14     C10    1    1    1    0     109.834      0.226      0.022      0.003      0.206
 C10  C8 #14     C9     1    1    1    0     109.834      0.226      0.022      0.003      0.206
 C9   C8 #14     H8     1    1    5    0     107.779     -2.770      0.022     -0.035      0.227
 H8   C8 #14     C9     5    1    1    0     107.779     -2.770      0.004     -0.002      0.070
 C10  C8 #14     H8     1    1    5    0     107.870     -2.679      0.022     -0.033      0.227
 H8   C8 #14     C10    5    1    1    0     107.870     -2.679      0.004     -0.002      0.070
 C8   C9 #15     H9     1    1    5    0     110.799      0.250      0.022      0.003      0.227
 H9   C9 #15     C8     5    1    1    0     110.799      0.250      0.002      0.000      0.070
 C8   C9 #15     H10    1    1    5    0     111.294      0.745      0.022      0.009      0.227
 H10  C9 #15     C8     5    1    1    0     111.294      0.745      0.002      0.000      0.070
 C8   C9 #15     H11    1    1    5    0     110.835      0.286      0.022      0.004      0.227
 H11  C9 #15     C8     5    1    1    0     110.835      0.286      0.002      0.000      0.070
 H9   C9 #15     H10    5    1    5    0     108.065     -0.771      0.002      0.000      0.115
 H10  C9 #15     H9     5    1    5    0     108.065     -0.771      0.002     -0.001      0.115
 H9   C9 #15     H11    5    1    5    0     107.684     -1.152      0.002     -0.001      0.115
 H11  C9 #15     H9     5    1    5    0     107.684     -1.152      0.002     -0.001      0.115
 H10  C9 #15     H11    5    1    5    0     108.025     -0.811      0.002     -0.001      0.115
 H11  C9 #15     H10    5    1    5    0     108.025     -0.811      0.002     -0.001      0.115
 C8   C10 #16    H12    1    1    5    0     111.226      0.677      0.022      0.008      0.227
 H12  C10 #16    C8     5    1    1    0     111.226      0.677      0.001      0.000      0.070
 C8   C10 #16    H13    1    1    5    0     110.720      0.171      0.022      0.002      0.227
 H13  C10 #16    C8     5    1    1    0     110.720      0.171      0.002      0.000      0.070
 C8   C10 #16    H14    1    1    5    0     111.302      0.753      0.022      0.009      0.227
 H14  C10 #16    C8     5    1    1    0     111.302      0.753      0.002      0.000      0.070
 H12  C10 #16    H13    5    1    5    0     107.283     -1.553      0.001     -0.001      0.115
 H13  C10 #16    H12    5    1    5    0     107.283     -1.553      0.002     -0.001      0.115
 H12  C10 #16    H14    5    1    5    0     108.229     -0.607      0.001      0.000      0.115
 H14  C10 #16    H12    5    1    5    0     108.229     -0.607      0.002      0.000      0.115
 H13  C10 #16    H14    5    1    5    0     107.920     -0.916      0.002     -0.001      0.115
 H14  C10 #16    H13    5    1    5    0     107.920     -0.916      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2894


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C6 #12         3 10  3  1         0.696       0.000     -0.020
 C1   N1   C6   C4 #10         3 10  1  3        -0.631       0.000     -0.020
 C4   N1   C6   C1 #7          3 10  1  3         0.642       0.000     -0.020
 C1   N2   C2   C7 #13         3 10 64  1        -0.770       0.000     -0.020
 C1   N2   C7   C2 #8          3 10  1 64         0.779       0.000     -0.020
 C2   N2   C7   C1 #7         64 10  1  3        -0.782       0.000     -0.020
 C3   N3   C5   H1 #17        63 39 63 23         0.000       0.000     -0.014
 C3   N3   H1   C5 #11        63 39 23 63         0.000       0.000     -0.014
 C5   N3   H1   C3 #9         63 39 23 63         0.000       0.000     -0.014
 O1   C1   N1   N2 #4          7  3 10 10        -0.154       0.000      0.113
 O1   C1   N2   N1 #3          7  3 10 10         0.155       0.000      0.113
 N1   C1   N2   O1 #1         10  3 10  7        -0.149       0.000      0.113
 N2   C2   N4   C3 #9         10 64 66 63         0.000       0.000      0.040
 N2   C2   C3   N4 #6         10 64 63 66         0.000       0.000      0.040
 N4   C2   C3   N2 #4         66 64 63 10         0.000       0.000      0.040
 N3   C3   C2   C4 #10        39 63 64  3        -0.058       0.000      0.050
 N3   C3   C4   C2 #8         39 63  3 64         0.074       0.000      0.050
 C2   C3   C4   N3 #5         64 63  3 39        -0.068       0.000      0.050
 O2   C4   N1   C3 #9          7  3 10 63         0.066       0.000      0.116
 O2   C4   C3   N1 #3          7  3 63 10        -0.064       0.000      0.116
 N1   C4   C3   O2 #2         10  3 63  7         0.058       0.000      0.116
 N3   C5   N4   H2 #18        39 63 66  5         0.000       0.000      0.068
 N3   C5   H2   N4 #6         39 63  5 66         0.000       0.000      0.068
 N4   C5   H2   N3 #5         66 63  5 39         0.000       0.000      0.068

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0011


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #7      N1 #3      C4        7   3  10   3     0     179.073     0.000   0.776  -0.585  -0.145
 O1   C1 #7      N1 #3      C6        7   3  10   1     0      -0.150    -0.466  -0.319   6.294  -0.147
 O1   C1 #7      N2 #4      C2        7   3  10  64     0    -179.374     0.001   0.000   6.000   0.000
 O1   C1 #7      N2 #4      C7        7   3  10   1     0      -0.265    -0.466  -0.319   6.294  -0.147
 O2   C4 #10     N1 #3      C1        7   3  10   3     0    -179.322     0.000   0.776  -0.585  -0.145
 O2   C4 #10     N1 #3      C6        7   3  10   1     0      -0.111    -0.466  -0.319   6.294  -0.147
 O2   C4 #10     C3 #9      N3        7   3  63  39     1      -0.178     0.000   0.000   2.500   0.000
 O2   C4 #10     C3 #9      C2        7   3  63  64     1     179.733     0.000   0.000   2.500   0.000
 N1   C1 #7      N2 #4      C2       10   3  10  64     0       0.451     0.000   0.000   6.000   0.000
 N1   C1 #7      N2 #4      C7       10   3  10   1     0     179.560     0.000   0.000   6.000   0.000
 N1   C4 #10     C3 #9      N3       10   3  63  39     1     179.891     0.000   0.000   2.500   0.000
 N1   C4 #10     C3 #9      C2       10   3  63  64     1      -0.198     0.000   0.000   2.500   0.000
 N2   C1 #7      N1 #3      C4       10   3  10   3     0      -0.753     0.001   0.000   6.000   0.000
 N2   C1 #7      N1 #3      C6       10   3  10   1     0    -179.977     0.000   0.000   6.000   0.000
 N2   C2 #8      N4 #6      C5       10  64  66  63     0    -179.892     0.000   0.000   7.000   0.000
 N2   C2 #8      C3 #9      N3       10  64  63  39     0     179.892     0.000   0.000   7.000   0.000
 N2   C2 #8      C3 #9      C4       10  64  63   3     0      -0.038     0.000   0.000   7.000   0.000
 N2   C7 #13     C8 #14     C9       10   1   1   1     0    -172.408     0.012   0.000   0.000   0.300
 N2   C7 #13     C8 #14     C10      10   1   1   1     0      65.187     0.005   0.000   0.000   0.300
 N2   C7 #13     C8 #14     H8       10   1   1   5     0     -54.395     0.009   0.000   0.000   0.427
 N3   C3 #9      C2 #8      N4       39  63  64  66     0      -0.052     0.000   0.000   7.000   0.000
 N3   C5 #11     N4 #6      C2       39  63  66  64     0      -0.027     0.000   0.000   7.000   0.000
 N4   C2 #8      N2 #4      C1       66  64  10   3     0     179.842     0.000   0.000   6.000   0.000
 N4   C2 #8      N2 #4      C7       66  64  10   1     0       0.737     0.001   0.000   6.000   0.000
 N4   C2 #8      C3 #9      C4       66  64  63   3     0    -179.982     0.000   0.000   7.000   0.000
 N4   C5 #11     N3 #5      C3       66  63  39  63     0      -0.004     0.000   0.000   4.000   0.000
 N4   C5 #11     N3 #5      H1       66  63  39  23     0     179.986     0.000   0.000   4.000   0.000
 C1   N1 #3      C4 #10     C3        3  10   3  63     2       0.606     0.001   0.000   6.000   0.000
 C1   N1 #3      C6 #12     H3        3  10   1   5     0      60.747    -0.525  -2.099   1.363   0.021
 C1   N1 #3      C6 #12     H4        3  10   1   5     0     -57.348    -0.649  -2.099   1.363   0.021
 C1   N1 #3      C6 #12     H5        3  10   1   5     0    -178.337     0.001  -2.099   1.363   0.021
 C1   N2 #4      C2 #8      C3        3  10  64  63     0      -0.093     0.000   0.000   6.000   0.000
 C1   N2 #4      C7 #13     C8        3  10   1   1     0    -100.821     0.981  -1.027   0.694   0.948
 C1   N2 #4      C7 #13     H6        3  10   1   5     0      22.143    -1.813  -2.099   1.363   0.021
 C1   N2 #4      C7 #13     H7        3  10   1   5     0     137.098     0.368  -2.099   1.363   0.021
 C2   N2 #4      C7 #13     C8       64  10   1   1     0      78.273     0.064   0.000   0.000   0.300
 C2   N2 #4      C7 #13     H6       64  10   1   5     0    -158.763     0.084   0.000   0.000   0.300
 C2   N2 #4      C7 #13     H7       64  10   1   5     0     -43.808     0.051   0.000   0.000   0.300
 C2   N4 #6      C5 #11     H2       64  66  63   5     0     179.981     0.000   0.000   7.000   0.000
 C2   C3 #9      N3 #5      C5       64  63  39  63     0       0.033     0.000   0.000   4.000   0.000
 C2   C3 #9      N3 #5      H1       64  63  39  23     0    -179.957     0.000   0.000   4.000   0.000
 C3   N3 #5      C5 #11     H2       63  39  63   5     0     179.988     0.000   0.000   4.000   0.000
 C3   C2 #8      N2 #4      C7       63  64  10   1     0    -179.198     0.001   0.000   6.000   0.000
 C3   C2 #8      N4 #6      C5       63  64  66  63     0       0.049     0.000   0.000   7.000   0.000
 C3   C4 #10     N1 #3      C6       63   3  10   1     2     179.817     0.000   0.000   6.000   0.000
 C4   N1 #3      C6 #12     H3        3  10   1   5     0    -118.537     0.525  -2.099   1.363   0.021
 C4   N1 #3      C6 #12     H4        3  10   1   5     0     123.367     0.499  -2.099   1.363   0.021
 C4   N1 #3      C6 #12     H5        3  10   1   5     0       2.379    -2.075  -2.099   1.363   0.021
 C4   C3 #9      N3 #5      C5        3  63  39  63     0     179.956     0.000   0.000   4.000   0.000
 C4   C3 #9      N3 #5      H1        3  63  39  23     0      -0.034     0.000   0.000   4.000   0.000
 C7   C8 #14     C9 #15     H9        1   1   1   5     0      58.726     0.025   0.639  -0.630   0.264
 C7   C8 #14     C9 #15     H10       1   1   1   5     0     -61.544    -0.015   0.639  -0.630   0.264
 C7   C8 #14     C9 #15     H11       1   1   1   5     0     178.213     0.000   0.639  -0.630   0.264
 C7   C8 #14     C10 #16    H12       1   1   1   5     0     -63.331    -0.038   0.639  -0.630   0.264
 C7   C8 #14     C10 #16    H13       1   1   1   5     0     177.481     0.000   0.639  -0.630   0.264
 C7   C8 #14     C10 #16    H14       1   1   1   5     0      57.442     0.045   0.639  -0.630   0.264
 C9   C8 #14     C7 #13     H6        1   1   1   5     0      64.738    -0.055   0.639  -0.630   0.264
 C9   C8 #14     C7 #13     H7        1   1   1   5     0     -51.740     0.141   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H12       1   1   1   5     0     174.294     0.001   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H13       1   1   1   5     0      55.107     0.083   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H14       1   1   1   5     0     -64.933    -0.058   0.639  -0.630   0.264
 C10  C8 #14     C7 #13     H6        1   1   1   5     0     -57.667     0.042   0.639  -0.630   0.264
 C10  C8 #14     C7 #13     H7        1   1   1   5     0    -174.144     0.001   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H9        1   1   1   5     0    -177.493     0.000   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H10       1   1   1   5     0      62.237    -0.024   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H11       1   1   1   5     0     -58.006     0.036   0.639  -0.630   0.264
 H1   N3 #5      C5 #11     H2       23  39  63   5     0      -0.021     0.000   0.000   4.000   0.000
 H6   C7 #13     C8 #14     H8        5   1   1   5     0    -177.249    -0.001   0.284  -1.386   0.314
 H7   C7 #13     C8 #14     H8        5   1   1   5     0      66.273    -0.954   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H9        5   1   1   5     0     -60.221    -0.832   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H10       5   1   1   5     0     179.509     0.000   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H11       5   1   1   5     0      59.266    -0.809   0.284  -1.386   0.314
 H8   C8 #14     C10 #16    H12       5   1   1   5     0      57.078    -0.756   0.284  -1.386   0.314
 H8   C8 #14     C10 #16    H13       5   1   1   5     0     -62.109    -0.873   0.284  -1.386   0.314
 H8   C8 #14     C10 #16    H14       5   1   1   5     0     177.851    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -7.8978


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -130.763    22.467    53.240   -30.772  -146.725    -6.505

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      O2 #2       4.094   -0.054    0.020   -0.074   19.323  3.717  0.070 
 N3 #5      O2 #2       2.958    0.570    1.233   -0.663   -1.567  3.776  0.068 
 N3 #5      N1 #3       3.670   -0.053    0.175   -0.228   -0.934  3.938  0.072 
 N3 #5      N2 #4       3.486    0.008    0.327   -0.318   -0.989  3.938  0.072 
 N4 #6      N1 #3       4.066   -0.059    0.026   -0.085   19.160  3.767  0.070 
 C1 #7      O2 #2       3.630   -0.062    0.108   -0.170  -26.615  3.776  0.066 
 C1 #7      N3 #5       4.101   -0.067    0.048   -0.116    1.833  3.984  0.070 
 C1 #7      N4 #6       3.687   -0.063    0.105   -0.169  -25.995  3.823  0.067 
 C2 #8      O1 #1       3.529   -0.017    0.223   -0.240  -11.510  3.916  0.061 
 C2 #8      O2 #2       3.562   -0.027    0.199   -0.226  -11.405  3.916  0.061 
 C2 #8      N1 #3       2.715    3.800    5.603   -1.804  -10.983  4.055  0.068 
 C3 #9      O1 #1       4.002   -0.060    0.046   -0.106   11.053  3.916  0.061 
 C3 #9      C1 #7       2.767    3.414    5.090   -1.676  -14.432  4.095  0.067 
 C4 #10     O1 #1       3.604   -0.060    0.118   -0.178  -27.777  3.776  0.066 
 C4 #10     N2 #4       2.868    1.568    2.651   -1.083  -25.817  3.938  0.070 
 C4 #10     N4 #6       3.604   -0.056    0.140   -0.196  -27.551  3.823  0.067 
 C5 #11     O2 #2       4.248   -0.050    0.021   -0.071   -1.608  3.916  0.061 
 C5 #11     N1 #3       4.458   -0.053    0.020   -0.073   -1.129  4.055  0.068 
 C5 #11     N2 #4       3.462    0.092    0.472   -0.380   -1.095  4.055  0.068 
 C5 #11     C1 #7       4.474   -0.054    0.021   -0.075    1.848  4.095  0.067 
 C5 #11     C4 #10      3.588    0.026    0.343   -0.316    1.786  4.095  0.067 
 C6 #12     O1 #1       2.698    1.713    2.826   -1.112  -15.503  3.747  0.067 
 C6 #12     O2 #2       2.800    1.088    1.967   -0.878  -14.951  3.747  0.067 
 C6 #12     N2 #4       3.705   -0.060    0.140   -0.200   -8.421  3.914  0.070 
 C6 #12     C2 #8       4.163   -0.065    0.050   -0.116    6.864  4.075  0.067 
 C6 #12     C3 #9       3.684   -0.022    0.234   -0.257   -4.736  4.075  0.067 
 C7 #13     O1 #1       2.795    1.114    2.002   -0.888  -14.976  3.747  0.067 
 C7 #13     N1 #3       3.752   -0.065    0.119   -0.184   -8.259  3.914  0.070 
 C7 #13     N4 #6       2.942    0.663    1.365   -0.703  -14.123  3.795  0.067 
 C7 #13     C3 #9       3.722   -0.033    0.207   -0.240   -4.689  4.075  0.067 
 C7 #13     C4 #10      4.329   -0.054    0.021   -0.076   16.270  3.961  0.068 
 C7 #13     C5 #11      4.210   -0.064    0.044   -0.108    0.854  4.075  0.067 
 C8 #14     O1 #1       3.656   -0.065    0.091   -0.156    0.000  3.747  0.067 
 C8 #14     N4 #6       3.416   -0.018    0.250   -0.267    0.000  3.795  0.067 
 C8 #14     C1 #7       3.438    0.048    0.389   -0.341    0.000  3.961  0.068 
 C8 #14     C2 #8       3.227    0.468    1.072   -0.604    0.000  4.075  0.067 
 C8 #14     C3 #9       4.449   -0.054    0.021   -0.075    0.000  4.075  0.067 
 C8 #14     C5 #11      4.642   -0.044    0.012   -0.057    0.000  4.075  0.067 
 C9 #15     N2 #4       3.829   -0.069    0.092   -0.161    0.000  3.914  0.070 
 C9 #15     C2 #8       4.529   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C10 #16    O1 #1       3.367   -0.015    0.252   -0.267    0.000  3.747  0.067 
 C10 #16    N2 #4       3.081    0.543    1.203   -0.660    0.000  3.914  0.070 
 C10 #16    C1 #7       3.444    0.044    0.380   -0.337    0.000  3.961  0.068 
 C10 #16    C2 #8       3.972   -0.065    0.092   -0.157    0.000  4.075  0.067 
 H1 #17     C2 #8       3.152   -0.021    0.082   -0.103    6.095  3.403  0.031 
 H1 #17     C4 #10      2.897    0.011    0.164   -0.153   16.317  3.299  0.033 
 H2 #18     C2 #8       3.176    0.058    0.214   -0.156    3.361  3.793  0.025 
 H2 #18     C3 #9       3.226    0.038    0.178   -0.141   -2.698  3.793  0.025 
 H2 #18     H1 #17      2.563   -0.012    0.062   -0.074    3.860  2.792  0.021 
 H3 #19     O1 #1       2.671    0.156    0.430   -0.274    0.000  3.280  0.036 
 H3 #19     O2 #2       3.528   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H3 #19     C1 #7       2.700    0.481    0.856   -0.375    0.000  3.633  0.027 
 H3 #19     C4 #10      3.141    0.023    0.165   -0.141    0.000  3.633  0.027 
 H4 #20     O1 #1       2.630    0.207    0.511   -0.304    0.000  3.280  0.036 
 H4 #20     O2 #2       3.577   -0.029    0.012   -0.041    0.000  3.280  0.036 
 H4 #20     C1 #7       2.679    0.532    0.927   -0.394    0.000  3.633  0.027 
 H4 #20     C4 #10      3.173    0.014    0.146   -0.133    0.000  3.633  0.027 
 H5 #21     O2 #2       2.376    0.870    1.453   -0.582    0.000  3.280  0.036 
 H5 #21     C1 #7       3.375   -0.019    0.069   -0.089    0.000  3.633  0.027 
 H5 #21     C3 #9       3.938   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H5 #21     C4 #10      2.537    0.997    1.555   -0.558    0.000  3.633  0.027 
 H6 #22     O1 #1       2.403    0.760    1.302   -0.542    0.000  3.280  0.036 
 H6 #22     C1 #7       2.575    0.846    1.352   -0.507    0.000  3.633  0.027 
 H6 #22     C2 #8       3.338    0.007    0.119   -0.113    0.000  3.793  0.025 
 H6 #22     C9 #15      2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H6 #22     C10 #16     2.775    0.298    0.600   -0.303    0.000  3.599  0.028 
 H7 #23     N4 #6       2.691    0.203    0.491   -0.288    0.000  3.368  0.034 
 H7 #23     C1 #7       3.263   -0.006    0.105   -0.110    0.000  3.633  0.027 
 H7 #23     C2 #8       2.633    0.950    1.469   -0.518    0.000  3.793  0.025 
 H7 #23     C3 #9       3.950   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H7 #23     C5 #11      3.978   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H7 #23     C9 #15      2.690    0.457    0.826   -0.370    0.000  3.599  0.028 
 H7 #23     C10 #16     3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H8 #24     N2 #4       2.724    0.356    0.695   -0.338    0.000  3.563  0.030 
 H8 #24     N4 #6       2.840    0.066    0.269   -0.203    0.000  3.368  0.034 
 H8 #24     C1 #7       3.824   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H8 #24     C2 #8       2.957    0.222    0.470   -0.247    0.000  3.793  0.025 
 H8 #24     C5 #11      3.947   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H8 #24     H6 #22      3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #24     H7 #23      2.546    0.025    0.143   -0.118    0.000  2.970  0.022 
 H9 #25     C7 #13      2.751    0.339    0.659   -0.321    0.000  3.599  0.028 
 H9 #25     C10 #16     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H9 #25     H6 #22      3.147   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H9 #25     H7 #23      2.470    0.060    0.203   -0.143    0.000  2.970  0.022 
 H9 #25     H8 #24      2.481    0.054    0.192   -0.139    0.000  2.970  0.022 
 H10 #26    C7 #13      2.781    0.289    0.588   -0.299    0.000  3.599  0.028 
 H10 #26    C10 #16     2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H10 #26    H6 #22      2.609    0.007    0.107   -0.100    0.000  2.970  0.022 
 H10 #26    H7 #23      3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H10 #26    H8 #24      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #27    C7 #13      3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H11 #27    C10 #16     2.739    0.359    0.688   -0.329    0.000  3.599  0.028 
 H11 #27    H8 #24      2.476    0.057    0.197   -0.141    0.000  2.970  0.022 
 H12 #28    O1 #1       3.024   -0.023    0.100   -0.123    0.000  3.280  0.036 
 H12 #28    N1 #3       3.793   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H12 #28    N2 #4       2.812    0.221    0.497   -0.276    0.000  3.563  0.030 
 H12 #28    C1 #7       2.930    0.142    0.364   -0.222    0.000  3.633  0.027 
 H12 #28    C2 #8       3.585   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H12 #28    C7 #13      2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H12 #28    C9 #15      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H12 #28    H8 #24      2.468    0.061    0.204   -0.144    0.000  2.970  0.022 
 H13 #29    C7 #13      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H13 #29    C9 #15      2.715    0.405    0.754   -0.349    0.000  3.599  0.028 
 H13 #29    H8 #24      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H13 #29    H10 #26     3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #29    H11 #27     2.491    0.048    0.184   -0.135    0.000  2.970  0.022 
 H14 #30    O1 #1       3.051   -0.026    0.090   -0.116    0.000  3.280  0.036 
 H14 #30    N2 #4       3.440   -0.028    0.046   -0.075    0.000  3.563  0.030 
 H14 #30    C1 #7       3.515   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H14 #30    C7 #13      2.794    0.270    0.560   -0.290    0.000  3.599  0.028 
 H14 #30    C9 #15      2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 H14 #30    H6 #22      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H14 #30    H8 #24      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H14 #30    H10 #26     2.633    0.002    0.096   -0.094    0.000  2.970  0.022 
 H14 #30    H11 #27     3.149   -0.019    0.010   -0.029    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CEWYIM30

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
 SUBRING  1 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 Empirical rule angle parameters:   7   8    3    9

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    H1 #15       29    H2 #16       29
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   O2 #2       OC=C   C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     H1 #15      HOCC   H2 #16      HOCC
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.532    O2 #2     -0.532    C1 #3      0.000    C2 #4      0.083
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.083    C9 #11    -0.150    C10 #12   -0.150
 C11 #13   -0.150    C12 #14    0.000    H1 #15     0.450    H2 #16     0.450
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.77530
 
 Bond Stretching          4.48705
 Angle Bending           43.20512
 Out-of-Plane Bending     0.01461
 Stretch-Bend            -5.12927
 Bond Torsion
     Rotatable Bonds      2.32308
     Ring Bonds           0.32259
     Total Torsion        2.64568
 Nonbonded
     vdW Repulsion       53.64996
     vdW Attraction     -24.85622
     Net vdW             28.79374
 Electrostatic           -7.24163
 
     RMS gradient =  2.43E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #4          6   37     0      1.354    1.376   -0.022     0.204     5.614
 O1 #1      H1 #15         6   29     0      0.973    0.973    0.000     0.000     7.839
 O2 #2      C8 #10         6   37     0      1.354    1.376   -0.022     0.205     5.614
 O2 #2      H2 #16         6   29     0      0.973    0.973    0.000     0.000     7.839
 C1 #3      C2 #4         37   37     0      1.360    1.374   -0.014     0.080     5.573
 C1 #3      C6 #8         37   37     0      1.387    1.374    0.013     0.069     5.573
 C1 #3      C7 #9         37   37     1      1.399    1.436   -0.037     0.559     5.178
 C2 #4      C3 #5         37   37     0      1.395    1.374    0.021     0.167     5.573
 C3 #5      C4 #6         37   37     0      1.421    1.374    0.047     0.808     5.573
 C3 #5      H3 #17        37    5     0      1.087    1.084    0.003     0.005     5.306
 C4 #6      C5 #7         37   37     0      1.402    1.374    0.028     0.302     5.573
 C4 #6      H4 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C5 #7      C6 #8         37   37     0      1.364    1.374   -0.010     0.044     5.573
 C5 #7      H5 #19        37    5     0      1.082    1.084   -0.002     0.001     5.306
 C6 #8      C12 #14       37   37     1      1.399    1.436   -0.037     0.552     5.178
 C7 #9      C8 #10        37   37     0      1.360    1.374   -0.014     0.079     5.573
 C7 #9      C12 #14       37   37     0      1.387    1.374    0.013     0.069     5.573
 C8 #10     C9 #11        37   37     0      1.395    1.374    0.021     0.167     5.573
 C9 #11     C10 #12       37   37     0      1.421    1.374    0.047     0.809     5.573
 C9 #11     H6 #20        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #12    C11 #13       37   37     0      1.402    1.374    0.028     0.302     5.573
 C10 #12    H7 #21        37    5     0      1.088    1.084    0.004     0.007     5.306
 C11 #13    C12 #14       37   37     0      1.364    1.374   -0.010     0.044     5.573
 C11 #13    H8 #22        37    5     0      1.082    1.084   -0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     4.4871


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      H1    37    6   29    0     107.193    105.409      1.784      0.050      0.726
 C8   O2 #2      H2    37    6   29    0     107.193    105.409      1.784      0.050      0.726
 C2   C1 #3      C6    37   37   37    0     122.503    119.977      2.526      0.092      0.669
 C2   C1 #3      C7    37   37   37    1     147.499    122.227     25.272      9.962      0.864
 C6   C1 #3      C7    37   37   37    7      89.993     90.000     -0.007      0.000      1.354
 O1   C2 #4      C1     6   37   37    0     123.519    116.495      7.024      0.996      0.968
 O1   C2 #4      C3     6   37   37    0     120.063    116.495      3.568      0.263      0.968
 C1   C2 #4      C3    37   37   37    0     116.402    119.977     -3.575      0.192      0.669
 C2   C3 #5      C4    37   37   37    0     120.888    119.977      0.911      0.012      0.669
 C2   C3 #5      H3    37   37    5    0     119.640    120.571     -0.931      0.011      0.563
 C4   C3 #5      H3    37   37    5    0     119.464    120.571     -1.107      0.015      0.563
 C3   C4 #6      C5    37   37   37    0     121.429    119.977      1.452      0.031      0.669
 C3   C4 #6      H4    37   37    5    0     119.005    120.571     -1.566      0.031      0.563
 C5   C4 #6      H4    37   37    5    0     119.563    120.571     -1.008      0.013      0.563
 C4   C5 #7      C6    37   37   37    0     115.366    119.977     -4.611      0.322      0.669
 C4   C5 #7      H5    37   37    5    0     122.056    120.571      1.485      0.027      0.563
 C6   C5 #7      H5    37   37    5    0     122.578    120.571      2.007      0.049      0.563
 C1   C6 #8      C5    37   37   37    0     123.362    119.977      3.385      0.164      0.669
 C1   C6 #8      C12   37   37   37    7      89.985     90.000     -0.015      0.000      1.354
 C5   C6 #8      C12   37   37   37    1     146.653    122.227     24.426      9.373      0.864
 C1   C7 #9      C8    37   37   37    1     147.500    122.227     25.273      9.963      0.864
 C1   C7 #9      C12   37   37   37    7      89.995     90.000     -0.005      0.000      1.354
 C8   C7 #9      C12   37   37   37    0     122.500    119.977      2.523      0.092      0.669
 O2   C8 #10     C7     6   37   37    0     123.516    116.495      7.021      0.995      0.968
 O2   C8 #10     C9     6   37   37    0     120.066    116.495      3.571      0.264      0.968
 C7   C8 #10     C9    37   37   37    0     116.402    119.977     -3.575      0.192      0.669
 C8   C9 #11     C10   37   37   37    0     120.889    119.977      0.912      0.012      0.669
 C8   C9 #11     H6    37   37    5    0     119.639    120.571     -0.932      0.011      0.563
 C10  C9 #11     H6    37   37    5    0     119.462    120.571     -1.109      0.015      0.563
 C9   C10 #12    C11   37   37   37    0     121.428    119.977      1.451      0.031      0.669
 C9   C10 #12    H7    37   37    5    0     119.007    120.571     -1.564      0.031      0.563
 C11  C10 #12    H7    37   37    5    0     119.562    120.571     -1.009      0.013      0.563
 C10  C11 #13    C12   37   37   37    0     115.366    119.977     -4.611      0.322      0.669
 C10  C11 #13    H8    37   37    5    0     122.059    120.571      1.488      0.027      0.563
 C12  C11 #13    H8    37   37    5    0     122.575    120.571      2.004      0.049      0.563
 C6   C12 #14    C7    37   37   37    7      89.983     90.000     -0.017      0.000      1.354
 C6   C12 #14    C11   37   37   37    1     146.651    122.227     24.424      9.372      0.864
 C7   C12 #14    C11   37   37   37    0     123.365    119.977      3.388      0.164      0.669

     TOTAL ANGLE STRAIN ENERGY =    43.2051


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      H1    37    6   29    0     107.193      1.784     -0.022     -0.024      0.241
 H1   O1 #1      C2    29    6   37    0     107.193      1.784      0.000      0.000      0.130
 C8   O2 #2      H2    37    6   29    0     107.193      1.784     -0.022     -0.024      0.241
 H2   O2 #2      C8    29    6   37    0     107.193      1.784      0.000      0.000      0.130
 C2   C1 #3      C6    37   37   37    0     122.503      2.526     -0.014      0.036     -0.411
 C6   C1 #3      C2    37   37   37    0     122.503      2.526      0.013     -0.035     -0.411
 C2   C1 #3      C7    37   37   37    1     147.499     25.272     -0.014     -0.265      0.300
 C7   C1 #3      C2    37   37   37    1     147.499     25.272     -0.037     -0.711      0.300
 C6   C1 #3      C7    37   37   37    9      89.993     -0.007      0.013      0.000      0.300
 C7   C1 #3      C6    37   37   37    9      89.993     -0.007     -0.037      0.000      0.300
 O1   C2 #4      C1     6   37   37    0     123.519      7.024     -0.022     -0.322      0.830
 C1   C2 #4      O1    37   37    6    0     123.519      7.024     -0.014     -0.083      0.339
 O1   C2 #4      C3     6   37   37    0     120.063      3.568     -0.022     -0.164      0.830
 C3   C2 #4      O1    37   37    6    0     120.063      3.568      0.021      0.063      0.339
 C1   C2 #4      C3    37   37   37    0     116.402     -3.575     -0.014     -0.051     -0.411
 C3   C2 #4      C1    37   37   37    0     116.402     -3.575      0.021      0.077     -0.411
 C2   C3 #5      C4    37   37   37    0     120.888      0.911      0.021     -0.020     -0.411
 C4   C3 #5      C2    37   37   37    0     120.888      0.911      0.047     -0.044     -0.411
 C2   C3 #5      H3    37   37    5    0     119.640     -0.931      0.021     -0.012      0.250
 H3   C3 #5      C2     5   37   37    0     119.640     -0.931      0.003     -0.002      0.279
 C4   C3 #5      H3    37   37    5    0     119.464     -1.107      0.047     -0.033      0.250
 H3   C3 #5      C4     5   37   37    0     119.464     -1.107      0.003     -0.003      0.279
 C3   C4 #6      C5    37   37   37    0     121.429      1.452      0.047     -0.071     -0.411
 C5   C4 #6      C3    37   37   37    0     121.429      1.452      0.028     -0.042     -0.411
 C3   C4 #6      H4    37   37    5    0     119.005     -1.566      0.047     -0.046      0.250
 H4   C4 #6      C3     5   37   37    0     119.005     -1.566      0.004     -0.005      0.279
 C5   C4 #6      H4    37   37    5    0     119.563     -1.008      0.028     -0.018      0.250
 H4   C4 #6      C5     5   37   37    0     119.563     -1.008      0.004     -0.003      0.279
 C4   C5 #7      C6    37   37   37    0     115.366     -4.611      0.028      0.134     -0.411
 C6   C5 #7      C4    37   37   37    0     115.366     -4.611     -0.010     -0.049     -0.411
 C4   C5 #7      H5    37   37    5    0     122.056      1.485      0.028      0.026      0.250
 H5   C5 #7      C4     5   37   37    0     122.056      1.485     -0.002     -0.002      0.279
 C6   C5 #7      H5    37   37    5    0     122.578      2.007     -0.010     -0.013      0.250
 H5   C5 #7      C6     5   37   37    0     122.578      2.007     -0.002     -0.003      0.279
 C1   C6 #8      C5    37   37   37    0     123.362      3.385      0.013     -0.046     -0.411
 C5   C6 #8      C1    37   37   37    0     123.362      3.385     -0.010      0.036     -0.411
 C1   C6 #8      C12   37   37   37    9      89.985     -0.015      0.013      0.000      0.300
 C12  C6 #8      C1    37   37   37    9      89.985     -0.015     -0.037      0.000      0.300
 C5   C6 #8      C12   37   37   37    1     146.653     24.426     -0.010     -0.191      0.300
 C12  C6 #8      C5    37   37   37    1     146.653     24.426     -0.037     -0.682      0.300
 C1   C7 #9      C8    37   37   37    1     147.500     25.273     -0.037     -0.711      0.300
 C8   C7 #9      C1    37   37   37    1     147.500     25.273     -0.014     -0.263      0.300
 C1   C7 #9      C12   37   37   37    9      89.995     -0.005     -0.037      0.000      0.300
 C12  C7 #9      C1    37   37   37    9      89.995     -0.005      0.013      0.000      0.300
 C8   C7 #9      C12   37   37   37    0     122.500      2.523     -0.014      0.036     -0.411
 C12  C7 #9      C8    37   37   37    0     122.500      2.523      0.013     -0.035     -0.411
 O2   C8 #10     C7     6   37   37    0     123.516      7.021     -0.022     -0.322      0.830
 C7   C8 #10     O2    37   37    6    0     123.516      7.021     -0.014     -0.083      0.339
 O2   C8 #10     C9     6   37   37    0     120.066      3.571     -0.022     -0.164      0.830
 C9   C8 #10     O2    37   37    6    0     120.066      3.571      0.021      0.063      0.339
 C7   C8 #10     C9    37   37   37    0     116.402     -3.575     -0.014     -0.051     -0.411
 C9   C8 #10     C7    37   37   37    0     116.402     -3.575      0.021      0.077     -0.411
 C8   C9 #11     C10   37   37   37    0     120.889      0.912      0.021     -0.020     -0.411
 C10  C9 #11     C8    37   37   37    0     120.889      0.912      0.047     -0.044     -0.411
 C8   C9 #11     H6    37   37    5    0     119.639     -0.932      0.021     -0.012      0.250
 H6   C9 #11     C8     5   37   37    0     119.639     -0.932      0.004     -0.002      0.279
 C10  C9 #11     H6    37   37    5    0     119.462     -1.109      0.047     -0.033      0.250
 H6   C9 #11     C10    5   37   37    0     119.462     -1.109      0.004     -0.003      0.279
 C9   C10 #12    C11   37   37   37    0     121.428      1.451      0.047     -0.071     -0.411
 C11  C10 #12    C9    37   37   37    0     121.428      1.451      0.028     -0.042     -0.411
 C9   C10 #12    H7    37   37    5    0     119.007     -1.564      0.047     -0.046      0.250
 H7   C10 #12    C9     5   37   37    0     119.007     -1.564      0.004     -0.005      0.279
 C11  C10 #12    H7    37   37    5    0     119.562     -1.009      0.028     -0.018      0.250
 H7   C10 #12    C11    5   37   37    0     119.562     -1.009      0.004     -0.003      0.279
 C10  C11 #13    C12   37   37   37    0     115.366     -4.611      0.028      0.134     -0.411
 C12  C11 #13    C10   37   37   37    0     115.366     -4.611     -0.010     -0.049     -0.411
 C10  C11 #13    H8    37   37    5    0     122.059      1.488      0.028      0.026      0.250
 H8   C11 #13    C10    5   37   37    0     122.059      1.488     -0.002     -0.002      0.279
 C12  C11 #13    H8    37   37    5    0     122.575      2.004     -0.010     -0.013      0.250
 H8   C11 #13    C12    5   37   37    0     122.575      2.004     -0.002     -0.003      0.279
 C6   C12 #14    C7    37   37   37    9      89.983     -0.017     -0.037      0.000      0.300
 C7   C12 #14    C6    37   37   37    9      89.983     -0.017      0.013      0.000      0.300
 C6   C12 #14    C11   37   37   37    1     146.651     24.424     -0.037     -0.682      0.300
 C11  C12 #14    C6    37   37   37    1     146.651     24.424     -0.010     -0.190      0.300
 C7   C12 #14    C11   37   37   37    0     123.365      3.388      0.013     -0.046     -0.411
 C11  C12 #14    C7    37   37   37    0     123.365      3.388     -0.010      0.036     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -5.1293


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #9         37 37 37 37        -0.591       0.000      0.035
 C2   C1   C7   C6 #8         37 37 37 37         0.928       0.001      0.035
 C6   C1   C7   C2 #4         37 37 37 37        -0.499       0.000      0.035
 O1   C2   C1   C3 #5          6 37 37 37         1.287       0.002      0.048
 O1   C2   C3   C1 #3          6 37 37 37        -1.240       0.002      0.048
 C1   C2   C3   O1 #1         37 37 37  6         1.198       0.002      0.048
 C2   C3   C4   H3 #17        37 37 37  5         0.945       0.000      0.015
 C2   C3   H3   C4 #6         37 37  5 37        -0.933       0.000      0.015
 C4   C3   H3   C2 #4         37 37  5 37         0.931       0.000      0.015
 C3   C4   C5   H4 #18        37 37 37  5         0.531       0.000      0.015
 C3   C4   H4   C5 #7         37 37  5 37        -0.518       0.000      0.015
 C5   C4   H4   C3 #5         37 37  5 37         0.520       0.000      0.015
 C4   C5   C6   H5 #19        37 37 37  5        -0.162       0.000      0.015
 C4   C5   H5   C6 #8         37 37  5 37         0.173       0.000      0.015
 C6   C5   H5   C4 #6         37 37  5 37        -0.174       0.000      0.015
 C1   C6   C5   C12 #14       37 37 37 37        -0.220       0.000      0.035
 C1   C6   C12  C5 #7         37 37 37 37         0.184       0.000      0.035
 C5   C6   C12  C1 #3         37 37 37 37        -0.335       0.000      0.035
 C1   C7   C8   C12 #14       37 37 37 37        -0.927       0.001      0.035
 C1   C7   C12  C8 #10        37 37 37 37         0.498       0.000      0.035
 C8   C7   C12  C1 #3         37 37 37 37        -0.590       0.000      0.035
 O2   C8   C7   C9 #11         6 37 37 37         1.288       0.002      0.048
 O2   C8   C9   C7 #9          6 37 37 37        -1.241       0.002      0.048
 C7   C8   C9   O2 #2         37 37 37  6         1.199       0.002      0.048
 C8   C9   C10  H6 #20        37 37 37  5         0.945       0.000      0.015
 C8   C9   H6   C10 #12       37 37  5 37        -0.933       0.000      0.015
 C10  C9   H6   C8 #10        37 37  5 37         0.932       0.000      0.015
 C9   C10  C11  H7 #21        37 37 37  5         0.531       0.000      0.015
 C9   C10  H7   C11 #13       37 37  5 37        -0.518       0.000      0.015
 C11  C10  H7   C9 #11        37 37  5 37         0.521       0.000      0.015
 C10  C11  C12  H8 #22        37 37 37  5        -0.165       0.000      0.015
 C10  C11  H8   C12 #14       37 37  5 37         0.176       0.000      0.015
 C12  C11  H8   C10 #12       37 37  5 37        -0.177       0.000      0.015
 C6   C12  C7   C11 #13       37 37 37 37        -0.184       0.000      0.035
 C6   C12  C11  C7 #9         37 37 37 37         0.336       0.000      0.035
 C7   C12  C11  C6 #8         37 37 37 37        -0.221       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0146


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #4      C1 #3      C6        6  37  37  37     0    -175.864     0.036   0.000   7.000   0.000
 O1   C2 #4      C1 #3      C7        6  37  37  37     0       3.035     0.020   0.000   7.000   0.000
 O1   C2 #4      C3 #5      C4        6  37  37  37     0     176.889     0.021   0.000   7.000   0.000
 O1   C2 #4      C3 #5      H3        6  37  37   5     0      -2.024     0.009   0.000   7.000   0.000
 O2   C8 #10     C7 #9      C1        6  37  37  37     0       3.037     0.020   0.000   7.000   0.000
 O2   C8 #10     C7 #9      C12       6  37  37  37     0    -175.865     0.036   0.000   7.000   0.000
 O2   C8 #10     C9 #11     C10       6  37  37  37     0     176.888     0.021   0.000   7.000   0.000
 O2   C8 #10     C9 #11     H6        6  37  37   5     0      -2.025     0.009   0.000   7.000   0.000
 C1   C2 #4      O1 #1      H1       37  37   6  29     0      26.337     0.551   0.000   2.801   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -1.727     0.006   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       37  37  37   5     0     179.360     0.001   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0       0.025     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H5       37  37  37   5     0    -179.783     0.000   0.000   7.000   0.000
 C1   C6 #8      C12 #14    C7       37  37  37  37     4       1.577     0.005   0.000   6.000   0.000
 C1   C6 #8      C12 #14    C11      37  37  37  37     1    -178.758     0.001   0.000   2.000   0.000
 C1   C7 #9      C8 #10     C9       37  37  37  37     0    -178.401     0.005   0.000   7.000   0.000
 C1   C7 #9      C12 #14    C6       37  37  37  37     4      -1.564     0.004   0.000   6.000   0.000
 C1   C7 #9      C12 #14    C11      37  37  37  37     0     178.657     0.004   0.000   7.000   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0      -1.935     0.008   0.000   7.000   0.000
 C2   C1 #3      C6 #8      C12      37  37  37  37     0     177.844     0.010   0.000   7.000   0.000
 C2   C1 #3      C7 #9      C8       37  37  37  37     1       3.432     0.007   0.000   2.000   0.000
 C2   C1 #3      C7 #9      C12      37  37  37  37     1    -177.494     0.004   0.000   2.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.051     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H4       37  37  37   5     0    -179.444     0.001   0.000   7.000   0.000
 C3   C2 #4      O1 #1      H1       37  37   6  29     0    -152.175     0.610   0.000   2.801   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       2.699     0.016   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C7       37  37  37  37     0    -178.402     0.005   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.908     0.002   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H5       37  37  37   5     0    -179.284     0.001   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C12      37  37  37  37     0    -179.574     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H3       37  37  37   5     0     178.864     0.003   0.000   7.000   0.000
 C5   C6 #8      C1 #3      C7       37  37  37  37     0     178.656     0.004   0.000   7.000   0.000
 C5   C6 #8      C12 #14    C7       37  37  37  37     1    -178.758     0.001   0.000   2.000   0.000
 C5   C6 #8      C12 #14    C11      37  37  37  37     1       0.907     0.001   0.000   2.000   0.000
 C6   C1 #3      C7 #9      C8       37  37  37  37     1    -177.496     0.004   0.000   2.000   0.000
 C6   C1 #3      C7 #9      C12      37  37  37  37     4       1.577     0.005   0.000   6.000   0.000
 C6   C5 #7      C4 #6      H4       37  37  37   5     0    -179.702     0.000   0.000   7.000   0.000
 C6   C12 #14    C7 #9      C8       37  37  37  37     0     177.845     0.010   0.000   7.000   0.000
 C6   C12 #14    C11 #13    C10      37  37  37  37     0    -179.575     0.000   0.000   7.000   0.000
 C6   C12 #14    C11 #13    H8       37  37  37   5     0       0.622     0.001   0.000   7.000   0.000
 C7   C1 #3      C6 #8      C12      37  37  37  37     4      -1.564     0.004   0.000   6.000   0.000
 C7   C8 #10     O2 #2      H2       37  37   6  29     0      26.336     0.551   0.000   2.801   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -1.727     0.006   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H6       37  37  37   5     0     179.361     0.001   0.000   7.000   0.000
 C7   C12 #14    C11 #13    C10      37  37  37  37     0       0.024     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    H8       37  37  37   5     0    -179.780     0.000   0.000   7.000   0.000
 C8   C7 #9      C12 #14    C11      37  37  37  37     0      -1.934     0.008   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0      -0.050     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H7       37  37  37   5     0    -179.443     0.001   0.000   7.000   0.000
 C9   C8 #10     O2 #2      H2       37  37   6  29     0    -152.176     0.610   0.000   2.801   0.000
 C9   C8 #10     C7 #9      C12      37  37  37  37     0       2.697     0.016   0.000   7.000   0.000
 C9   C10 #12    C11 #13    C12      37  37  37  37     0       0.908     0.002   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H8       37  37  37   5     0    -179.287     0.001   0.000   7.000   0.000
 C11  C10 #12    C9 #11     H6       37  37  37   5     0     178.864     0.003   0.000   7.000   0.000
 C12  C6 #8      C5 #7      H5       37  37  37   5     0       0.618     0.001   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H7       37  37  37   5     0    -179.703     0.000   0.000   7.000   0.000
 H3   C3 #5      C4 #6      H4        5  37  37   5     0      -0.530     0.001   0.000   7.000   0.000
 H4   C4 #6      C5 #7      H5        5  37  37   5     0       0.106     0.000   0.000   7.000   0.000
 H6   C9 #11     C10 #12    H7        5  37  37   5     0      -0.529     0.001   0.000   7.000   0.000
 H7   C10 #12    C11 #13    H8        5  37  37   5     0       0.102     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.6457


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.875    28.794    53.650   -24.856    -7.242     2.323

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.751   -0.069    0.039   -0.108   24.775  3.558  0.076 
 C1 #3      O2 #2       3.309    0.132    0.519   -0.387    0.000  3.936  0.063 
 C2 #4      O2 #2       3.958   -0.063    0.058   -0.121   -3.640  3.936  0.063 
 C4 #6      O1 #1       3.684   -0.049    0.144   -0.193    5.328  3.936  0.063 
 C4 #6      C1 #3       2.729    4.955    7.107   -2.151    0.000  4.193  0.068 
 C5 #7      O1 #1       4.221   -0.054    0.025   -0.079    6.210  3.936  0.063 
 C5 #7      C2 #4       2.868    3.057    4.628   -1.571   -1.056  4.193  0.068 
 C6 #8      O1 #1       3.663   -0.046    0.155   -0.200    0.000  3.936  0.063 
 C6 #8      O2 #2       4.318   -0.049    0.019   -0.068    0.000  3.936  0.063 
 C6 #8      C3 #5       2.728    4.987    7.147   -2.161    0.000  4.193  0.068 
 C7 #9      O1 #1       3.309    0.132    0.519   -0.387    0.000  3.936  0.063 
 C7 #9      C3 #5       3.740   -0.005    0.281   -0.286    0.000  4.193  0.068 
 C7 #9      C4 #6       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C7 #9      C5 #7       3.317    0.486    1.105   -0.620    0.000  4.193  0.068 
 C8 #10     O1 #1       3.958   -0.063    0.058   -0.121   -3.640  3.936  0.063 
 C8 #10     C2 #4       3.693    0.017    0.327   -0.310    0.453  4.193  0.068 
 C8 #10     C5 #7       4.669   -0.050    0.017   -0.067   -0.871  4.193  0.068 
 C8 #10     C6 #8       3.311    0.500    1.128   -0.627    0.000  4.193  0.068 
 C9 #11     C1 #3       3.740   -0.005    0.281   -0.286    0.000  4.193  0.068 
 C9 #11     C6 #8       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C10 #12    O2 #2       3.684   -0.049    0.144   -0.193    5.328  3.936  0.063 
 C10 #12    C1 #3       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C10 #12    C6 #8       3.736   -0.003    0.284   -0.287    0.000  4.193  0.068 
 C10 #12    C7 #9       2.729    4.954    7.105   -2.151    0.000  4.193  0.068 
 C11 #13    O2 #2       4.221   -0.054    0.025   -0.079    6.210  3.936  0.063 
 C11 #13    C1 #3       3.317    0.485    1.105   -0.620    0.000  4.193  0.068 
 C11 #13    C2 #4       4.669   -0.050    0.017   -0.067   -0.871  4.193  0.068 
 C11 #13    C5 #7       3.677    0.025    0.344   -0.319    1.503  4.193  0.068 
 C11 #13    C8 #10      2.868    3.056    4.627   -1.571   -1.056  4.193  0.068 
 C12 #14    O1 #1       4.318   -0.049    0.019   -0.068    0.000  3.936  0.063 
 C12 #14    O2 #2       3.663   -0.046    0.155   -0.200    0.000  3.936  0.063 
 C12 #14    C2 #4       3.311    0.500    1.128   -0.627    0.000  4.193  0.068 
 C12 #14    C3 #5       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C12 #14    C4 #6       3.736   -0.003    0.284   -0.287    0.000  4.193  0.068 
 C12 #14    C9 #11      2.728    4.987    7.147   -2.160    0.000  4.193  0.068 
 H1 #15     C1 #3       2.447    0.822    1.351   -0.529    0.000  3.403  0.031 
 H1 #15     C3 #5       3.128   -0.018    0.090   -0.109   -5.290  3.403  0.031 
 H1 #15     C7 #9       2.990    0.010    0.156   -0.146    0.000  3.403  0.031 
 H1 #15     C8 #10      3.378   -0.031    0.034   -0.066    3.597  3.403  0.031 
 H2 #16     C1 #3       2.990    0.010    0.156   -0.146    0.000  3.403  0.031 
 H2 #16     C2 #4       3.377   -0.031    0.035   -0.066    3.597  3.403  0.031 
 H2 #16     C7 #9       2.446    0.822    1.351   -0.529    0.000  3.403  0.031 
 H2 #16     C9 #11      3.128   -0.018    0.090   -0.109   -5.290  3.403  0.031 
 H2 #16     H1 #15      2.409   -0.013    0.060   -0.074   27.351  2.614  0.022 
 H3 #17     O1 #1       2.621    0.268    0.598   -0.330   -7.448  3.325  0.035 
 H3 #17     C1 #3       3.335    0.007    0.121   -0.114    0.000  3.793  0.025 
 H3 #17     C5 #7       3.437   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H3 #17     C6 #8       3.815   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H4 #18     C1 #3       3.817   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H4 #18     C2 #4       3.423   -0.008    0.088   -0.096    0.887  3.793  0.025 
 H4 #18     C6 #8       3.334    0.008    0.121   -0.114    0.000  3.793  0.025 
 H4 #18     H3 #17      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H5 #19     C1 #3       3.410   -0.006    0.093   -0.098    0.000  3.793  0.025 
 H5 #19     C2 #4       3.950   -0.023    0.015   -0.038    1.027  3.793  0.025 
 H5 #19     C3 #5       3.453   -0.011    0.080   -0.091   -1.600  3.793  0.025 
 H5 #19     C11 #13     3.819   -0.024    0.022   -0.047   -1.931  3.793  0.025 
 H5 #19     C12 #14     3.118    0.087    0.263   -0.175    0.000  3.793  0.025 
 H5 #19     H4 #18      2.514    0.038    0.166   -0.128    2.186  2.970  0.022 
 H6 #20     O2 #2       2.621    0.268    0.598   -0.330   -7.448  3.325  0.035 
 H6 #20     C7 #9       3.335    0.007    0.121   -0.114    0.000  3.793  0.025 
 H6 #20     C11 #13     3.437   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H6 #20     C12 #14     3.815   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H7 #21     C7 #9       3.817   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H7 #21     C8 #10      3.423   -0.008    0.088   -0.096    0.887  3.793  0.025 
 H7 #21     C12 #14     3.334    0.008    0.121   -0.114    0.000  3.793  0.025 
 H7 #21     H6 #20      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H8 #22     C5 #7       3.819   -0.024    0.022   -0.047   -1.931  3.793  0.025 
 H8 #22     C6 #8       3.118    0.087    0.263   -0.175    0.000  3.793  0.025 
 H8 #22     C7 #9       3.410   -0.006    0.093   -0.098    0.000  3.793  0.025 
 H8 #22     C8 #10      3.950   -0.023    0.015   -0.038    1.027  3.793  0.025 
 H8 #22     C9 #11      3.453   -0.011    0.080   -0.091   -1.600  3.793  0.025 
 H8 #22     H7 #21      2.514    0.038    0.166   -0.128    2.186  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CIHWUL10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         6    C1 #4        22
 C2 #5        22    C3 #6        22    C4 #7        22    C5 #8        22
 C6 #9        22    H1 #10        5    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     O3 #3       OR     C1 #4       CR3R
 C2 #5       CR3R   C3 #6       CR3R   C4 #7       CR3R   C5 #8       CR3R
 C6 #9       CR3R   H1 #10      HC     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.296    O2 #2     -0.296    O3 #3     -0.296    C1 #4     -0.052
 C2 #5      0.048    C3 #6      0.048    C4 #7      0.048    C5 #8      0.048
 C6 #9     -0.052    H1 #10     0.100    H2 #11     0.100    H3 #12     0.100
 H4 #13     0.100    H5 #14     0.100    H6 #15     0.100    H7 #16     0.100
 H8 #17     0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.14485
 
 Bond Stretching          0.34156
 Angle Bending            1.56297
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.35094
 Bond Torsion
     Rotatable Bonds      2.30615
     Ring Bonds           6.77035
     Total Torsion        9.07650
 Nonbonded
     vdW Repulsion        6.84163
     vdW Attraction      -6.23260
     Net vdW              0.60904
 Electrostatic            3.90572
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4          6   22     0      1.429    1.433   -0.004     0.005     4.556
 O1 #1      C2 #5          6   22     0      1.440    1.433    0.007     0.014     4.556
 O2 #2      C3 #6          6   22     0      1.435    1.433    0.002     0.002     4.556
 O2 #2      C4 #7          6   22     0      1.435    1.433    0.002     0.002     4.556
 O3 #3      C5 #8          6   22     0      1.440    1.433    0.007     0.014     4.556
 O3 #3      C6 #9          6   22     0      1.429    1.433   -0.004     0.005     4.556
 C1 #4      C2 #5         22   22     0      1.509    1.499    0.010     0.029     3.969
 C1 #4      H1 #10        22    5     0      1.082    1.082    0.000     0.000     5.191
 C1 #4      H2 #11        22    5     0      1.083    1.082    0.001     0.000     5.191
 C2 #5      C3 #6         22   22     0      1.514    1.499    0.015     0.063     3.969
 C2 #5      H3 #12        22    5     0      1.087    1.082    0.005     0.009     5.191
 C3 #6      C4 #7         22   22     0      1.516    1.499    0.017     0.084     3.969
 C3 #6      H4 #13        22    5     0      1.086    1.082    0.004     0.007     5.191
 C4 #7      C5 #8         22   22     0      1.514    1.499    0.015     0.064     3.969
 C4 #7      H5 #14        22    5     0      1.086    1.082    0.004     0.007     5.191
 C5 #8      C6 #9         22   22     0      1.509    1.499    0.010     0.029     3.969
 C5 #8      H6 #15        22    5     0      1.087    1.082    0.005     0.009     5.191
 C6 #9      H7 #16        22    5     0      1.082    1.082    0.000     0.000     5.191
 C6 #9      H8 #17        22    5     0      1.083    1.082    0.001     0.000     5.191

      TOTAL BOND STRAIN ENERGY =     0.3416


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2    22    6   22    3      63.479     58.680      4.799      0.118      0.242
 C3   O2 #2      C4    22    6   22    3      63.780     58.680      5.100      0.133      0.242
 C5   O3 #3      C6    22    6   22    3      63.478     58.680      4.798      0.118      0.242
 O1   C1 #4      C2     6   22   22    3      58.593     60.711     -2.118      0.020      0.205
 O1   C1 #4      H1     6   22    5    0     117.552    117.836     -0.284      0.001      0.683
 O1   C1 #4      H2     6   22    5    0     117.605    117.836     -0.231      0.001      0.683
 C2   C1 #4      H1    22   22    5    0     118.955    117.875      1.080      0.015      0.583
 C2   C1 #4      H2    22   22    5    0     118.173    117.875      0.298      0.001      0.583
 H1   C1 #4      H2     5   22    5    0     114.663    114.938     -0.275      0.000      0.242
 O1   C2 #5      C1     6   22   22    3      57.928     60.711     -2.783      0.035      0.205
 O1   C2 #5      C3     6   22   22    0     114.338    115.942     -1.604      0.064      1.124
 O1   C2 #5      H3     6   22    5    0     115.857    117.836     -1.979      0.059      0.683
 C1   C2 #5      C3    22   22   22    0     124.172    124.070      0.102      0.000      0.787
 C1   C2 #5      H3    22   22    5    0     116.431    117.875     -1.444      0.027      0.583
 C3   C2 #5      H3    22   22    5    0     115.058    117.875     -2.817      0.103      0.583
 O2   C3 #6      C2     6   22   22    0     114.666    115.942     -1.276      0.040      1.124
 O2   C3 #6      C4     6   22   22    3      58.110     60.711     -2.601      0.031      0.205
 O2   C3 #6      H4     6   22    5    0     115.891    117.836     -1.945      0.057      0.683
 C2   C3 #6      C4    22   22   22    0     123.814    124.070     -0.256      0.001      0.787
 C2   C3 #6      H4    22   22    5    0     114.775    117.875     -3.100      0.125      0.583
 C4   C3 #6      H4    22   22    5    0     116.866    117.875     -1.009      0.013      0.583
 O2   C4 #7      C3     6   22   22    3      58.110     60.711     -2.601      0.031      0.205
 O2   C4 #7      C5     6   22   22    0     114.662    115.942     -1.280      0.041      1.124
 O2   C4 #7      H5     6   22    5    0     115.895    117.836     -1.941      0.057      0.683
 C3   C4 #7      C5    22   22   22    0     123.813    124.070     -0.257      0.001      0.787
 C3   C4 #7      H5    22   22    5    0     116.867    117.875     -1.008      0.013      0.583
 C5   C4 #7      H5    22   22    5    0     114.776    117.875     -3.099      0.125      0.583
 O3   C5 #8      C4     6   22   22    0     114.337    115.942     -1.605      0.064      1.124
 O3   C5 #8      C6     6   22   22    3      57.928     60.711     -2.783      0.035      0.205
 O3   C5 #8      H6     6   22    5    0     115.858    117.836     -1.978      0.059      0.683
 C4   C5 #8      C6    22   22   22    0     124.172    124.070      0.102      0.000      0.787
 C4   C5 #8      H6    22   22    5    0     115.055    117.875     -2.820      0.104      0.583
 C6   C5 #8      H6    22   22    5    0     116.436    117.875     -1.439      0.027      0.583
 O3   C6 #9      C5     6   22   22    3      58.594     60.711     -2.117      0.020      0.205
 O3   C6 #9      H7     6   22    5    0     117.555    117.836     -0.281      0.001      0.683
 O3   C6 #9      H8     6   22    5    0     117.605    117.836     -0.231      0.001      0.683
 C5   C6 #9      H7    22   22    5    0     118.958    117.875      1.083      0.015      0.583
 C5   C6 #9      H8    22   22    5    0     118.173    117.875      0.298      0.001      0.583
 H7   C6 #9      H8     5   22    5    0     114.659    114.938     -0.279      0.000      0.242

     TOTAL ANGLE STRAIN ENERGY =     1.5630


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2    22    6   22    5      63.479      4.799     -0.004     -0.014      0.300
 C2   O1 #1      C1    22    6   22    5      63.479      4.799      0.007      0.024      0.300
 C3   O2 #2      C4    22    6   22    5      63.780      5.100      0.002      0.009      0.300
 C4   O2 #2      C3    22    6   22    5      63.780      5.100      0.002      0.009      0.300
 C5   O3 #3      C6    22    6   22    5      63.478      4.798      0.007      0.024      0.300
 C6   O3 #3      C5    22    6   22    5      63.478      4.798     -0.004     -0.014      0.300
 O1   C1 #4      C2     6   22   22    5      58.593     -2.118     -0.004      0.006      0.300
 C2   C1 #4      O1    22   22    6    5      58.593     -2.118      0.010     -0.016      0.300
 O1   C1 #4      H1     6   22    5    0     117.552     -0.284     -0.004      0.001      0.300
 H1   C1 #4      O1     5   22    6    0     117.552     -0.284      0.000      0.000      0.100
 O1   C1 #4      H2     6   22    5    0     117.605     -0.231     -0.004      0.001      0.300
 H2   C1 #4      O1     5   22    6    0     117.605     -0.231      0.001      0.000      0.100
 C2   C1 #4      H1    22   22    5    0     118.955      1.080      0.010      0.003      0.108
 H1   C1 #4      C2     5   22   22    0     118.955      1.080      0.000      0.000      0.181
 C2   C1 #4      H2    22   22    5    0     118.173      0.298      0.010      0.001      0.108
 H2   C1 #4      C2     5   22   22    0     118.173      0.298      0.001      0.000      0.181
 H1   C1 #4      H2     5   22    5    0     114.663     -0.275      0.000      0.000      0.254
 H2   C1 #4      H1     5   22    5    0     114.663     -0.275      0.001      0.000      0.254
 O1   C2 #5      C1     6   22   22    5      57.928     -2.783      0.007     -0.014      0.300
 C1   C2 #5      O1    22   22    6    5      57.928     -2.783      0.010     -0.021      0.300
 O1   C2 #5      C3     6   22   22    0     114.338     -1.604      0.007     -0.008      0.300
 C3   C2 #5      O1    22   22    6    0     114.338     -1.604      0.015     -0.018      0.300
 O1   C2 #5      H3     6   22    5    0     115.857     -1.979      0.007     -0.010      0.300
 H3   C2 #5      O1     5   22    6    0     115.857     -1.979      0.005     -0.002      0.100
 C1   C2 #5      C3    22   22   22    0     124.172      0.102      0.010      0.001      0.300
 C3   C2 #5      C1    22   22   22    0     124.172      0.102      0.015      0.001      0.300
 C1   C2 #5      H3    22   22    5    0     116.431     -1.444      0.010     -0.004      0.108
 H3   C2 #5      C1     5   22   22    0     116.431     -1.444      0.005     -0.003      0.181
 C3   C2 #5      H3    22   22    5    0     115.058     -2.817      0.015     -0.012      0.108
 H3   C2 #5      C3     5   22   22    0     115.058     -2.817      0.005     -0.006      0.181
 O2   C3 #6      C2     6   22   22    0     114.666     -1.276      0.002     -0.002      0.300
 C2   C3 #6      O2    22   22    6    0     114.666     -1.276      0.015     -0.015      0.300
 O2   C3 #6      C4     6   22   22    5      58.110     -2.601      0.002     -0.004      0.300
 C4   C3 #6      O2    22   22    6    5      58.110     -2.601      0.017     -0.034      0.300
 O2   C3 #6      H4     6   22    5    0     115.891     -1.945      0.002     -0.003      0.300
 H4   C3 #6      O2     5   22    6    0     115.891     -1.945      0.004     -0.002      0.100
 C2   C3 #6      C4    22   22   22    0     123.814     -0.256      0.015     -0.003      0.300
 C4   C3 #6      C2    22   22   22    0     123.814     -0.256      0.017     -0.003      0.300
 C2   C3 #6      H4    22   22    5    0     114.775     -3.100      0.015     -0.013      0.108
 H4   C3 #6      C2     5   22   22    0     114.775     -3.100      0.004     -0.006      0.181
 C4   C3 #6      H4    22   22    5    0     116.866     -1.009      0.017     -0.005      0.108
 H4   C3 #6      C4     5   22   22    0     116.866     -1.009      0.004     -0.002      0.181
 O2   C4 #7      C3     6   22   22    5      58.110     -2.601      0.002     -0.004      0.300
 C3   C4 #7      O2    22   22    6    5      58.110     -2.601      0.017     -0.034      0.300
 O2   C4 #7      C5     6   22   22    0     114.662     -1.280      0.002     -0.002      0.300
 C5   C4 #7      O2    22   22    6    0     114.662     -1.280      0.015     -0.015      0.300
 O2   C4 #7      H5     6   22    5    0     115.895     -1.941      0.002     -0.003      0.300
 H5   C4 #7      O2     5   22    6    0     115.895     -1.941      0.004     -0.002      0.100
 C3   C4 #7      C5    22   22   22    0     123.813     -0.257      0.017     -0.003      0.300
 C5   C4 #7      C3    22   22   22    0     123.813     -0.257      0.015     -0.003      0.300
 C3   C4 #7      H5    22   22    5    0     116.867     -1.008      0.017     -0.005      0.108
 H5   C4 #7      C3     5   22   22    0     116.867     -1.008      0.004     -0.002      0.181
 C5   C4 #7      H5    22   22    5    0     114.776     -3.099      0.015     -0.013      0.108
 H5   C4 #7      C5     5   22   22    0     114.776     -3.099      0.004     -0.006      0.181
 O3   C5 #8      C4     6   22   22    0     114.337     -1.605      0.007     -0.008      0.300
 C4   C5 #8      O3    22   22    6    0     114.337     -1.605      0.015     -0.018      0.300
 O3   C5 #8      C6     6   22   22    5      57.928     -2.783      0.007     -0.014      0.300
 C6   C5 #8      O3    22   22    6    5      57.928     -2.783      0.010     -0.021      0.300
 O3   C5 #8      H6     6   22    5    0     115.858     -1.978      0.007     -0.010      0.300
 H6   C5 #8      O3     5   22    6    0     115.858     -1.978      0.005     -0.002      0.100
 C4   C5 #8      C6    22   22   22    0     124.172      0.102      0.015      0.001      0.300
 C6   C5 #8      C4    22   22   22    0     124.172      0.102      0.010      0.001      0.300
 C4   C5 #8      H6    22   22    5    0     115.055     -2.820      0.015     -0.012      0.108
 H6   C5 #8      C4     5   22   22    0     115.055     -2.820      0.005     -0.006      0.181
 C6   C5 #8      H6    22   22    5    0     116.436     -1.439      0.010     -0.004      0.108
 H6   C5 #8      C6     5   22   22    0     116.436     -1.439      0.005     -0.003      0.181
 O3   C6 #9      C5     6   22   22    5      58.594     -2.117     -0.004      0.006      0.300
 C5   C6 #9      O3    22   22    6    5      58.594     -2.117      0.010     -0.016      0.300
 O3   C6 #9      H7     6   22    5    0     117.555     -0.281     -0.004      0.001      0.300
 H7   C6 #9      O3     5   22    6    0     117.555     -0.281      0.000      0.000      0.100
 O3   C6 #9      H8     6   22    5    0     117.605     -0.231     -0.004      0.001      0.300
 H8   C6 #9      O3     5   22    6    0     117.605     -0.231      0.001      0.000      0.100
 C5   C6 #9      H7    22   22    5    0     118.958      1.083      0.010      0.003      0.108
 H7   C6 #9      C5     5   22   22    0     118.958      1.083      0.000      0.000      0.181
 C5   C6 #9      H8    22   22    5    0     118.173      0.298      0.010      0.001      0.108
 H8   C6 #9      C5     5   22   22    0     118.173      0.298      0.001      0.000      0.181
 H7   C6 #9      H8     5   22    5    0     114.659     -0.279      0.000      0.000      0.254
 H8   C6 #9      H7     5   22    5    0     114.659     -0.279      0.001      0.000      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3509


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      C2 #5      C3        6  22  22  22     0      99.349     0.173   0.000   0.000   0.236
 O1   C1 #4      C2 #5      H3        6  22  22   5     0    -105.265     0.203   0.000   0.000   0.236
 O1   C2 #5      C1 #4      H1        6  22  22   5     0    -106.353     0.207   0.000   0.000   0.236
 O1   C2 #5      C1 #4      H2        6  22  22   5     0     106.791     0.209   0.000   0.000   0.236
 O1   C2 #5      C3 #6      O2        6  22  22   6     0     178.613     0.000   0.000   0.000   0.236
 O1   C2 #5      C3 #6      C4        6  22  22  22     0     111.698     0.225   0.000   0.000   0.236
 O1   C2 #5      C3 #6      H4        6  22  22   5     0     -43.556     0.041   0.000   0.000   0.236
 O2   C3 #6      C2 #5      C1        6  22  22  22     0     112.023     0.226   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H3        6  22  22   5     0     -43.664     0.041   0.000   0.000   0.236
 O2   C3 #6      C4 #7      C5        6  22  22  22     0     100.064     0.177   0.000   0.000   0.236
 O2   C3 #6      C4 #7      H5        6  22  22   5     0    -105.153     0.202   0.000   0.000   0.236
 O2   C4 #7      C3 #6      C2        6  22  22  22     0     100.070     0.177   0.000   0.000   0.236
 O2   C4 #7      C3 #6      H4        6  22  22   5     0    -105.148     0.202   0.000   0.000   0.236
 O2   C4 #7      C5 #8      O3        6  22  22   6     0     178.612     0.000   0.000   0.000   0.236
 O2   C4 #7      C5 #8      C6        6  22  22  22     0     112.023     0.226   0.000   0.000   0.236
 O2   C4 #7      C5 #8      H6        6  22  22   5     0     -43.669     0.041   0.000   0.000   0.236
 O3   C5 #8      C4 #7      C3        6  22  22  22     0     111.700     0.225   0.000   0.000   0.236
 O3   C5 #8      C4 #7      H5        6  22  22   5     0     -43.555     0.041   0.000   0.000   0.236
 O3   C5 #8      C6 #9      H7        6  22  22   5     0    -106.356     0.207   0.000   0.000   0.236
 O3   C5 #8      C6 #9      H8        6  22  22   5     0     106.790     0.209   0.000   0.000   0.236
 O3   C6 #9      C5 #8      C4        6  22  22  22     0      99.347     0.173   0.000   0.000   0.236
 O3   C6 #9      C5 #8      H6        6  22  22   5     0    -105.264     0.203   0.000   0.000   0.236
 C1   O1 #1      C2 #5      C3       22   6  22  22     0    -116.363     0.215   0.000   0.000   0.217
 C1   O1 #1      C2 #5      H3       22   6  22   5     0     106.263     0.190   0.000   0.000   0.217
 C1   C2 #5      C3 #6      C4       22  22  22  22     0      45.108     0.034   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H4       22  22  22   5     0    -110.146     0.221   0.000   0.000   0.236
 C2   O1 #1      C1 #4      H1       22   6  22   5     0     108.737     0.199   0.000   0.000   0.217
 C2   O1 #1      C1 #4      H2       22   6  22   5     0    -107.756     0.195   0.000   0.000   0.217
 C2   C3 #6      O2 #2      C4       22  22   6  22     0    -115.817     0.214   0.000   0.000   0.217
 C2   C3 #6      C4 #7      C5       22  22  22  22     0    -159.866     0.060   0.000   0.000   0.236
 C2   C3 #6      C4 #7      H5       22  22  22   5     0      -5.083     0.232   0.000   0.000   0.236
 C3   O2 #2      C4 #7      C5       22   6  22  22     0    -115.817     0.214   0.000   0.000   0.217
 C3   O2 #2      C4 #7      H5       22   6  22   5     0     106.834     0.192   0.000   0.000   0.217
 C3   C2 #5      C1 #4      H1       22  22  22   5     0      -7.004     0.228   0.000   0.000   0.236
 C3   C2 #5      C1 #4      H2       22  22  22   5     0    -153.860     0.094   0.000   0.000   0.236
 C3   C4 #7      C5 #8      C6       22  22  22  22     0      45.110     0.034   0.000   0.000   0.236
 C3   C4 #7      C5 #8      H6       22  22  22   5     0    -110.582     0.222   0.000   0.000   0.236
 C4   O2 #2      C3 #6      H4       22   6  22   5     0     106.835     0.192   0.000   0.000   0.217
 C4   C3 #6      C2 #5      H3       22  22  22   5     0    -110.580     0.222   0.000   0.000   0.236
 C4   C5 #8      O3 #3      C6       22  22   6  22     0    -116.364     0.215   0.000   0.000   0.217
 C4   C5 #8      C6 #9      H7       22  22  22   5     0      -7.009     0.228   0.000   0.000   0.236
 C4   C5 #8      C6 #9      H8       22  22  22   5     0    -153.863     0.094   0.000   0.000   0.236
 C5   O3 #3      C6 #9      H7       22   6  22   5     0     108.741     0.199   0.000   0.000   0.217
 C5   O3 #3      C6 #9      H8       22   6  22   5     0    -107.757     0.195   0.000   0.000   0.217
 C5   C4 #7      C3 #6      H4       22  22  22   5     0      -5.084     0.232   0.000   0.000   0.236
 C6   O3 #3      C5 #8      H6       22   6  22   5     0     106.268     0.190   0.000   0.000   0.217
 C6   C5 #8      C4 #7      H5       22  22  22   5     0    -110.144     0.221   0.000   0.000   0.236
 H1   C1 #4      C2 #5      H3        5  22  22   5     0     148.382     0.128   0.000   0.000   0.236
 H2   C1 #4      C2 #5      H3        5  22  22   5     0       1.526     0.236   0.000   0.000   0.236
 H3   C2 #5      C3 #6      H4        5  22  22   5     0      94.166     0.144   0.000   0.000   0.236
 H4   C3 #6      C4 #7      H5        5  22  22   5     0     149.700     0.120   0.000   0.000   0.236
 H5   C4 #7      C5 #8      H6        5  22  22   5     0      94.164     0.144   0.000   0.000   0.236
 H6   C5 #8      C6 #9      H7        5  22  22   5     0     148.380     0.128   0.000   0.000   0.236
 H6   C5 #8      C6 #9      H8        5  22  22   5     0       1.527     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     9.0765


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     6.821     0.609     6.842    -6.233     3.906     2.306

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.764   -0.069    0.037   -0.106    5.722  3.558  0.076 
 O3 #3      O2 #2       3.764   -0.069    0.037   -0.106    5.722  3.558  0.076 
 C1 #4      O2 #2       3.640   -0.062    0.116   -0.178    1.039  3.799  0.067 
 C3 #6      O3 #3       3.639   -0.062    0.116   -0.178   -0.959  3.799  0.067 
 C4 #7      O1 #1       3.639   -0.062    0.116   -0.178   -0.959  3.799  0.067 
 C4 #7      C1 #4       3.347    0.146    0.567   -0.421   -0.183  3.984  0.068 
 C5 #8      C2 #5       4.048   -0.067    0.055   -0.122    0.140  3.984  0.068 
 C6 #9      O2 #2       3.640   -0.062    0.116   -0.178    1.039  3.799  0.067 
 C6 #9      C3 #6       3.347    0.146    0.567   -0.421   -0.183  3.984  0.068 
 H1 #10     C3 #6       2.903    0.167    0.402   -0.236    0.405  3.633  0.027 
 H1 #10     C4 #7       3.124    0.029    0.176   -0.147    0.502  3.633  0.027 
 H2 #11     C3 #6       3.587   -0.027    0.032   -0.060    0.329  3.633  0.027 
 H3 #12     O2 #2       2.727    0.132    0.388   -0.256   -2.655  3.325  0.035 
 H3 #12     C4 #7       3.372   -0.019    0.070   -0.089    0.349  3.633  0.027 
 H3 #12     H1 #10      3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H3 #12     H2 #11      2.504    0.042    0.173   -0.131    0.975  2.970  0.022 
 H4 #13     O1 #1       2.718    0.141    0.403   -0.262   -2.664  3.325  0.035 
 H4 #13     C1 #4       3.364   -0.018    0.072   -0.091   -0.379  3.633  0.027 
 H4 #13     C5 #8       2.866    0.206    0.461   -0.255    0.410  3.633  0.027 
 H4 #13     C6 #9       3.091    0.042    0.199   -0.157   -0.550  3.633  0.027 
 H4 #13     H3 #12      2.826   -0.019    0.040   -0.060    0.866  2.970  0.022 
 H5 #14     O3 #3       2.718    0.141    0.403   -0.262   -2.664  3.325  0.035 
 H5 #14     C1 #4       3.091    0.042    0.199   -0.157   -0.550  3.633  0.027 
 H5 #14     C2 #5       2.866    0.206    0.461   -0.255    0.410  3.633  0.027 
 H5 #14     C6 #9       3.364   -0.018    0.072   -0.091   -0.379  3.633  0.027 
 H5 #14     H1 #10      2.662   -0.004    0.084   -0.088    1.225  2.970  0.022 
 H5 #14     H4 #13      3.121   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H6 #15     O2 #2       2.727    0.132    0.388   -0.256   -2.655  3.325  0.035 
 H6 #15     C3 #6       3.372   -0.019    0.070   -0.089    0.349  3.633  0.027 
 H6 #15     H5 #14      2.826   -0.019    0.040   -0.060    0.866  2.970  0.022 
 H7 #16     C3 #6       3.124    0.029    0.176   -0.147    0.502  3.633  0.027 
 H7 #16     C4 #7       2.903    0.167    0.402   -0.235    0.405  3.633  0.027 
 H7 #16     H4 #13      2.662   -0.004    0.084   -0.088    1.225  2.970  0.022 
 H7 #16     H6 #15      3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H8 #17     C4 #7       3.587   -0.027    0.032   -0.060    0.329  3.633  0.027 
 H8 #17     H6 #15      2.504    0.042    0.173   -0.131    0.975  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIJXOI10

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C7 #1         1    C8 #2         1    C9 #3         1    C10 #4        1
 C11 #5        3    C12 #6        3    C13 #7        1    C14 #8        1
 C15 #9        1    N7 #10       54    O12 #11       7    H1 #12       36
 H7 #13        5    H81 #14       5    H82 #15       5    H9 #16        5
 H10 #17       5    H131 #18      5    H132 #19      5    H141 #20      5
 H142 #21      5    H143 #22      5    H151 #23      5    H152 #24      5
 H153 #25      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C7 #1       CR     C8 #2       CR     C9 #3       CR     C10 #4      CR  
 C11 #5      C=N    C12 #6      C=OR   C13 #7      CR     C14 #8      CR  
 C15 #9      CR     N7 #10      N+=C   O12 #11     O=CR   H1 #12      HNC+
 H7 #13      HC     H81 #14     HC     H82 #15     HC     H9 #16      HC  
 H10 #17     HC     H131 #18    HC     H132 #19    HC     H141 #20    HC  
 H142 #21    HC     H143 #22    HC     H151 #23    HC     H152 #24    HC  
 H153 #25    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C7 #1      0.346    C8 #2      0.000    C9 #3      0.000    C10 #4     0.122
 C11 #5     0.278    C12 #6     0.448    C13 #7     0.061    C14 #8     0.000
 C15 #9     0.061    N7 #10    -0.146    O12 #11   -0.570    H1 #12     0.400
 H7 #13     0.000    H81 #14    0.000    H82 #15    0.000    H9 #16     0.000
 H10 #17    0.000    H131 #18   0.000    H132 #19   0.000    H141 #20   0.000
 H142 #21   0.000    H143 #22   0.000    H151 #23   0.000    H152 #24   0.000
 H153 #25   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C7 #1      0.000    C8 #2      0.000    C9 #3      0.000    C10 #4     0.000
 C11 #5     0.000    C12 #6     0.000    C13 #7     0.000    C14 #8     0.000
 C15 #9     0.000    N7 #10     1.000    O12 #11    0.000    H1 #12     0.000
 H7 #13     0.000    H81 #14    0.000    H82 #15    0.000    H9 #16     0.000
 H10 #17    0.000    H131 #18   0.000    H132 #19   0.000    H141 #20   0.000
 H142 #21   0.000    H143 #22   0.000    H151 #23   0.000    H152 #24   0.000
 H153 #25   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.48125
 
 Bond Stretching          3.23063
 Angle Bending            7.13463
 Out-of-Plane Bending     0.03327
 Stretch-Bend            -0.38255
 Bond Torsion
     Rotatable Bonds     -0.10089
     Ring Bonds           3.76890
     Total Torsion        3.66800
 Nonbonded
     vdW Repulsion       48.80732
     vdW Attraction     -25.83065
     Net vdW             22.97667
 Electrostatic           -9.17940
 
     RMS gradient =  1.44E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C7 #1      C8 #2          1    1     0      1.545    1.508    0.037     0.388     4.258
 C7 #1      C13 #7         1    1     0      1.539    1.508    0.031     0.269     4.258
 C7 #1      N7 #10         1   54     0      1.503    1.461    0.042     0.507     4.267
 C7 #1      H7 #13         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #2      C9 #3          1    1     0      1.558    1.508    0.050     0.695     4.258
 C8 #2      H81 #14        1    5     0      1.098    1.093    0.005     0.008     4.766
 C8 #2      H82 #15        1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #3      C10 #4         1    1     0      1.549    1.508    0.041     0.480     4.258
 C9 #3      C14 #8         1    1     0      1.527    1.508    0.019     0.102     4.258
 C9 #3      H9 #16         1    5     0      1.099    1.093    0.006     0.013     4.766
 C10 #4     C11 #5         1    3     0      1.512    1.492    0.020     0.114     4.190
 C10 #4     C12 #6         1    3     0      1.526    1.492    0.034     0.325     4.190
 C10 #4     H10 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #5     C15 #9         3    1     0      1.483    1.492   -0.009     0.025     4.190
 C11 #5     N7 #10         3   54     0      1.287    1.280    0.007     0.038    10.333
 C12 #6     C13 #7         3    1     0      1.522    1.492    0.030     0.248     4.190
 C12 #6     O12 #11        3    7     0      1.222    1.222    0.000     0.000    12.950
 C13 #7     H131 #18       1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #7     H132 #19       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #8     H141 #20       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #8     H142 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #8     H143 #22       1    5     0      1.095    1.093    0.002     0.001     4.766
 C15 #9     H151 #23       1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #9     H152 #24       1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #9     H153 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 N7 #10     H1 #12        54   36     0      1.025    1.022    0.003     0.006     6.529

      TOTAL BOND STRAIN ENERGY =     3.2306


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C8   C7 #1      C13    1    1    1    0     109.732    109.608      0.124      0.000      0.851
 C8   C7 #1      N7     1    1   54    0     105.898    106.424     -0.526      0.007      1.173
 C8   C7 #1      H7     1    1    5    0     112.669    110.549      2.120      0.062      0.636
 C13  C7 #1      N7     1    1   54    0     106.960    106.424      0.536      0.007      1.173
 C13  C7 #1      H7     1    1    5    0     112.756    110.549      2.207      0.067      0.636
 N7   C7 #1      H7    54    1    5    0     108.423    106.973      1.450      0.040      0.874
 C7   C8 #2      C9     1    1    1    0     109.887    109.608      0.279      0.001      0.851
 C7   C8 #2      H81    1    1    5    0     109.943    110.549     -0.606      0.005      0.636
 C7   C8 #2      H82    1    1    5    0     109.966    110.549     -0.583      0.005      0.636
 C9   C8 #2      H81    1    1    5    0     108.890    110.549     -1.659      0.039      0.636
 C9   C8 #2      H82    1    1    5    0     111.421    110.549      0.872      0.011      0.636
 H81  C8 #2      H82    5    1    5    0     106.673    108.836     -2.163      0.054      0.516
 C8   C9 #3      C10    1    1    1    0     108.661    109.608     -0.947      0.017      0.851
 C8   C9 #3      C14    1    1    1    0     111.969    109.608      2.361      0.102      0.851
 C8   C9 #3      H9     1    1    5    0     107.707    110.549     -2.842      0.115      0.636
 C10  C9 #3      C14    1    1    1    0     112.807    109.608      3.199      0.187      0.851
 C10  C9 #3      H9     1    1    5    0     108.293    110.549     -2.256      0.072      0.636
 C14  C9 #3      H9     1    1    5    0     107.212    110.549     -3.337      0.159      0.636
 C9   C10 #4     C11    1    1    3    0     106.320    107.517     -1.197      0.025      0.777
 C9   C10 #4     C12    1    1    3    0     107.539    107.517      0.022      0.000      0.777
 C9   C10 #4     H10    1    1    5    0     113.039    110.549      2.490      0.085      0.636
 C11  C10 #4     C12    3    1    3    0     106.927    111.746     -4.819      0.513      0.974
 C11  C10 #4     H10    3    1    5    0     111.396    108.385      3.011      0.126      0.650
 C12  C10 #4     H10    3    1    5    0     111.279    108.385      2.894      0.117      0.650
 C10  C11 #5     C15    1    3    1    0     125.113    118.016      7.097      1.208      1.151
 C10  C11 #5     N7     1    3   54    0     113.495    111.322      2.173      0.116      1.135
 C15  C11 #5     N7     1    3   54    0     121.391    111.322     10.069      2.345      1.135
 C10  C12 #6     C13    1    3    1    0     113.773    118.016     -4.243      0.468      1.151
 C10  C12 #6     O12    1    3    7    0     123.094    124.410     -1.316      0.036      0.938
 C13  C12 #6     O12    1    3    7    0     123.099    124.410     -1.311      0.036      0.938
 C7   C13 #7     C12    1    1    3    0     106.652    107.517     -0.865      0.013      0.777
 C7   C13 #7     H131   1    1    5    0     111.107    110.549      0.558      0.004      0.636
 C7   C13 #7     H132   1    1    5    0     111.153    110.549      0.604      0.005      0.636
 C12  C13 #7     H131   3    1    5    0     109.313    108.385      0.928      0.012      0.650
 C12  C13 #7     H132   3    1    5    0     108.560    108.385      0.175      0.000      0.650
 H131 C13 #7     H132   5    1    5    0     109.956    108.836      1.120      0.014      0.516
 C9   C14 #8     H141   1    1    5    0     110.434    110.549     -0.115      0.000      0.636
 C9   C14 #8     H142   1    1    5    0     110.649    110.549      0.100      0.000      0.636
 C9   C14 #8     H143   1    1    5    0     111.933    110.549      1.384      0.026      0.636
 H141 C14 #8     H142   5    1    5    0     107.872    108.836     -0.964      0.011      0.516
 H141 C14 #8     H143   5    1    5    0     107.715    108.836     -1.121      0.014      0.516
 H142 C14 #8     H143   5    1    5    0     108.090    108.836     -0.746      0.006      0.516
 C11  C15 #9     H151   3    1    5    0     109.095    108.385      0.710      0.007      0.650
 C11  C15 #9     H152   3    1    5    0     112.097    108.385      3.712      0.191      0.650
 C11  C15 #9     H153   3    1    5    0     109.086    108.385      0.701      0.007      0.650
 H151 C15 #9     H152   5    1    5    0     108.935    108.836      0.099      0.000      0.516
 H151 C15 #9     H153   5    1    5    0     108.648    108.836     -0.188      0.000      0.516
 H152 C15 #9     H153   5    1    5    0     108.919    108.836      0.083      0.000      0.516
 C7   N7 #10     C11    1   54    3    0     117.275    124.083     -6.808      0.753      0.707
 C7   N7 #10     H1     1   54   36    0     121.516    122.881     -1.365      0.012      0.294
 C11  N7 #10     H1     3   54   36    0     121.205    119.698      1.507      0.034      0.685

     TOTAL ANGLE STRAIN ENERGY =     7.1346


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C8   C7 #1      C13    1    1    1    0     109.732      0.124      0.037      0.002      0.206
 C13  C7 #1      C8     1    1    1    0     109.732      0.124      0.031      0.002      0.206
 C8   C7 #1      N7     1    1   54    0     105.898     -0.526      0.037     -0.015      0.300
 N7   C7 #1      C8    54    1    1    0     105.898     -0.526      0.042     -0.017      0.300
 C8   C7 #1      H7     1    1    5    0     112.669      2.120      0.037      0.045      0.227
 H7   C7 #1      C8     5    1    1    0     112.669      2.120      0.000      0.000      0.070
 C13  C7 #1      N7     1    1   54    0     106.960      0.536      0.031      0.012      0.300
 N7   C7 #1      C13   54    1    1    0     106.960      0.536      0.042      0.017      0.300
 C13  C7 #1      H7     1    1    5    0     112.756      2.207      0.031      0.038      0.227
 H7   C7 #1      C13    5    1    1    0     112.756      2.207      0.000      0.000      0.070
 N7   C7 #1      H7    54    1    5    0     108.423      1.450      0.042      0.053      0.343
 H7   C7 #1      N7     5    1   54    0     108.423      1.450      0.000      0.000      0.016
 C7   C8 #2      C9     1    1    1    0     109.887      0.279      0.037      0.005      0.206
 C9   C8 #2      C7     1    1    1    0     109.887      0.279      0.050      0.007      0.206
 C7   C8 #2      H81    1    1    5    0     109.943     -0.606      0.037     -0.013      0.227
 H81  C8 #2      C7     5    1    1    0     109.943     -0.606      0.005     -0.001      0.070
 C7   C8 #2      H82    1    1    5    0     109.966     -0.583      0.037     -0.012      0.227
 H82  C8 #2      C7     5    1    1    0     109.966     -0.583      0.004      0.000      0.070
 C9   C8 #2      H81    1    1    5    0     108.890     -1.659      0.050     -0.047      0.227
 H81  C8 #2      C9     5    1    1    0     108.890     -1.659      0.005     -0.001      0.070
 C9   C8 #2      H82    1    1    5    0     111.421      0.872      0.050      0.025      0.227
 H82  C8 #2      C9     5    1    1    0     111.421      0.872      0.004      0.001      0.070
 H81  C8 #2      H82    5    1    5    0     106.673     -2.163      0.005     -0.003      0.115
 H82  C8 #2      H81    5    1    5    0     106.673     -2.163      0.004     -0.002      0.115
 C8   C9 #3      C10    1    1    1    0     108.661     -0.947      0.050     -0.025      0.206
 C10  C9 #3      C8     1    1    1    0     108.661     -0.947      0.041     -0.020      0.206
 C8   C9 #3      C14    1    1    1    0     111.969      2.361      0.050      0.061      0.206
 C14  C9 #3      C8     1    1    1    0     111.969      2.361      0.019      0.023      0.206
 C8   C9 #3      H9     1    1    5    0     107.707     -2.842      0.050     -0.081      0.227
 H9   C9 #3      C8     5    1    1    0     107.707     -2.842      0.006     -0.003      0.070
 C10  C9 #3      C14    1    1    1    0     112.807      3.199      0.041      0.068      0.206
 C14  C9 #3      C10    1    1    1    0     112.807      3.199      0.019      0.031      0.206
 C10  C9 #3      H9     1    1    5    0     108.293     -2.256      0.041     -0.053      0.227
 H9   C9 #3      C10    5    1    1    0     108.293     -2.256      0.006     -0.002      0.070
 C14  C9 #3      H9     1    1    5    0     107.212     -3.337      0.019     -0.035      0.227
 H9   C9 #3      C14    5    1    1    0     107.212     -3.337      0.006     -0.004      0.070
 C9   C10 #4     C11    1    1    3    0     106.320     -1.197      0.041     -0.026      0.211
 C11  C10 #4     C9     3    1    1    0     106.320     -1.197      0.020     -0.005      0.092
 C9   C10 #4     C12    1    1    3    0     107.539      0.022      0.041      0.000      0.211
 C12  C10 #4     C9     3    1    1    0     107.539      0.022      0.034      0.000      0.092
 C9   C10 #4     H10    1    1    5    0     113.039      2.490      0.041      0.059      0.227
 H10  C10 #4     C9     5    1    1    0     113.039      2.490      0.000      0.000      0.070
 C11  C10 #4     C12    3    1    3    0     106.927     -4.819      0.020     -0.072      0.300
 C12  C10 #4     C11    3    1    3    0     106.927     -4.819      0.034     -0.123      0.300
 C11  C10 #4     H10    3    1    5    0     111.396      3.011      0.020      0.024      0.157
 H10  C10 #4     C11    5    1    3    0     111.396      3.011      0.000      0.000      0.115
 C12  C10 #4     H10    3    1    5    0     111.279      2.894      0.034      0.039      0.157
 H10  C10 #4     C12    5    1    3    0     111.279      2.894      0.000      0.000      0.115
 C10  C11 #5     C15    1    3    1    0     125.113      7.097      0.020      0.127      0.358
 C15  C11 #5     C10    1    3    1    0     125.113      7.097     -0.009     -0.058      0.358
 C10  C11 #5     N7     1    3   54    0     113.495      2.173      0.020      0.033      0.300
 N7   C11 #5     C10   54    3    1    0     113.495      2.173      0.007      0.012      0.300
 C15  C11 #5     N7     1    3   54    0     121.391     10.069     -0.009     -0.069      0.300
 N7   C11 #5     C15   54    3    1    0     121.391     10.069      0.007      0.055      0.300
 C10  C12 #6     C13    1    3    1    0     113.773     -4.243      0.034     -0.130      0.358
 C13  C12 #6     C10    1    3    1    0     113.773     -4.243      0.030     -0.113      0.358
 C10  C12 #6     O12    1    3    7    0     123.094     -1.316      0.034     -0.017      0.154
 O12  C12 #6     C10    7    3    1    0     123.094     -1.316      0.000      0.000      0.856
 C13  C12 #6     O12    1    3    7    0     123.099     -1.311      0.030     -0.015      0.154
 O12  C12 #6     C13    7    3    1    0     123.099     -1.311      0.000      0.000      0.856
 C7   C13 #7     C12    1    1    3    0     106.652     -0.865      0.031     -0.014      0.211
 C12  C13 #7     C7     3    1    1    0     106.652     -0.865      0.030     -0.006      0.092
 C7   C13 #7     H131   1    1    5    0     111.107      0.558      0.031      0.010      0.227
 H131 C13 #7     C7     5    1    1    0     111.107      0.558      0.001      0.000      0.070
 C7   C13 #7     H132   1    1    5    0     111.153      0.604      0.031      0.011      0.227
 H132 C13 #7     C7     5    1    1    0     111.153      0.604      0.002      0.000      0.070
 C12  C13 #7     H131   3    1    5    0     109.313      0.928      0.030      0.011      0.157
 H131 C13 #7     C12    5    1    3    0     109.313      0.928      0.001      0.000      0.115
 C12  C13 #7     H132   3    1    5    0     108.560      0.175      0.030      0.002      0.157
 H132 C13 #7     C12    5    1    3    0     108.560      0.175      0.002      0.000      0.115
 H131 C13 #7     H132   5    1    5    0     109.956      1.120      0.001      0.000      0.115
 H132 C13 #7     H131   5    1    5    0     109.956      1.120      0.002      0.001      0.115
 C9   C14 #8     H141   1    1    5    0     110.434     -0.115      0.019     -0.001      0.227
 H141 C14 #8     C9     5    1    1    0     110.434     -0.115      0.002      0.000      0.070
 C9   C14 #8     H142   1    1    5    0     110.649      0.100      0.019      0.001      0.227
 H142 C14 #8     C9     5    1    1    0     110.649      0.100      0.002      0.000      0.070
 C9   C14 #8     H143   1    1    5    0     111.933      1.384      0.019      0.015      0.227
 H143 C14 #8     C9     5    1    1    0     111.933      1.384      0.002      0.000      0.070
 H141 C14 #8     H142   5    1    5    0     107.872     -0.964      0.002     -0.001      0.115
 H142 C14 #8     H141   5    1    5    0     107.872     -0.964      0.002     -0.001      0.115
 H141 C14 #8     H143   5    1    5    0     107.715     -1.121      0.002     -0.001      0.115
 H143 C14 #8     H141   5    1    5    0     107.715     -1.121      0.002     -0.001      0.115
 H142 C14 #8     H143   5    1    5    0     108.090     -0.746      0.002      0.000      0.115
 H143 C14 #8     H142   5    1    5    0     108.090     -0.746      0.002      0.000      0.115
 C11  C15 #9     H151   3    1    5    0     109.095      0.710     -0.009     -0.003      0.157
 H151 C15 #9     C11    5    1    3    0     109.095      0.710      0.001      0.000      0.115
 C11  C15 #9     H152   3    1    5    0     112.097      3.712     -0.009     -0.013      0.157
 H152 C15 #9     C11    5    1    3    0     112.097      3.712      0.001      0.001      0.115
 C11  C15 #9     H153   3    1    5    0     109.086      0.701     -0.009     -0.003      0.157
 H153 C15 #9     C11    5    1    3    0     109.086      0.701      0.001      0.000      0.115
 H151 C15 #9     H152   5    1    5    0     108.935      0.099      0.001      0.000      0.115
 H152 C15 #9     H151   5    1    5    0     108.935      0.099      0.001      0.000      0.115
 H151 C15 #9     H153   5    1    5    0     108.648     -0.188      0.001      0.000      0.115
 H153 C15 #9     H151   5    1    5    0     108.648     -0.188      0.001      0.000      0.115
 H152 C15 #9     H153   5    1    5    0     108.919      0.083      0.001      0.000      0.115
 H153 C15 #9     H152   5    1    5    0     108.919      0.083      0.001      0.000      0.115
 C7   N7 #10     C11    1   54    3    0     117.275     -6.808      0.042     -0.139      0.192
 C11  N7 #10     C7     3   54    1    0     117.275     -6.808      0.007      0.006     -0.051
 C7   N7 #10     H1     1   54   36    0     121.516     -1.365      0.042     -0.035      0.240
 H1   N7 #10     C7    36   54    1    0     121.516     -1.365      0.003     -0.001      0.079
 C11  N7 #10     H1     3   54   36    0     121.205      1.507      0.007      0.000      0.005
 H1   N7 #10     C11   36   54    3    0     121.205      1.507      0.003      0.002      0.127

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3825


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C10  C11  C15  N7 #10         1  3  1 54         0.171       0.000      0.130
 C10  C11  N7   C15 #9         1  3 54  1        -0.153       0.000      0.130
 C15  C11  N7   C10 #4         1  3 54  1         0.164       0.000      0.130
 C10  C12  C13  O12 #11        1  3  1  7         1.735       0.010      0.146
 C10  C12  O12  C13 #7         1  3  7  1        -1.896       0.012      0.146
 C13  C12  O12  C10 #4         1  3  7  1         1.896       0.012      0.146
 C7   N7   C11  H1 #12         1 54  3 36        -0.601       0.000      0.016
 C7   N7   H1   C11 #5         1 54 36  3         0.626       0.000      0.016
 C11  N7   H1   C7 #1          3 54 36  1        -0.624       0.000      0.016

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0333


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C7   C8 #2      C9 #3      C10       1   1   1   1     0       0.989     0.435   0.103   0.681   0.332
 C7   C8 #2      C9 #3      C14       1   1   1   1     0     126.258     0.787   0.103   0.681   0.332
 C7   C8 #2      C9 #3      H9        1   1   1   5     0    -116.114    -0.068   0.639  -0.630   0.264
 C7   C13 #7     C12 #6     C10       1   1   3   1     0       2.382     0.646   0.103   0.177   0.545
 C7   C13 #7     C12 #6     O12       1   1   3   7     0    -179.690     0.000   0.825   0.139   0.325
 C7   N7 #10     C11 #5     C10       1  54   3   1     0      -0.613     0.001   0.000   8.000   0.000
 C7   N7 #10     C11 #5     C15       1  54   3   1     0     179.566     0.000   0.000   8.000   0.000
 C8   C7 #1      C13 #7     C12       1   1   1   3     0      59.032    -0.065   0.066  -0.156   0.143
 C8   C7 #1      C13 #7     H131      1   1   1   5     0     -60.012     0.007   0.639  -0.630   0.264
 C8   C7 #1      C13 #7     H132      1   1   1   5     0     177.193     0.000   0.639  -0.630   0.264
 C8   C7 #1      N7 #10     C11       1   1  54   3     0     -57.785     0.000   0.000   0.000   0.000
 C8   C7 #1      N7 #10     H1        1   1  54  36     0     121.511     0.000   0.000   0.000   0.000
 C8   C9 #3      C10 #4     C11       1   1   1   3     0     -56.547    -0.056   0.066  -0.156   0.143
 C8   C9 #3      C10 #4     C12       1   1   1   3     0      57.702    -0.060   0.066  -0.156   0.143
 C8   C9 #3      C10 #4     H10       1   1   1   5     0    -179.068     0.000   0.639  -0.630   0.264
 C8   C9 #3      C14 #8     H141      1   1   1   5     0      61.054    -0.008   0.639  -0.630   0.264
 C8   C9 #3      C14 #8     H142      1   1   1   5     0    -179.580     0.000   0.639  -0.630   0.264
 C8   C9 #3      C14 #8     H143      1   1   1   5     0     -58.951     0.022   0.639  -0.630   0.264
 C9   C8 #2      C7 #1      C13       1   1   1   1     0     -61.699     0.605   0.103   0.681   0.332
 C9   C8 #2      C7 #1      N7        1   1   1  54     0      53.413     0.009   0.000   0.000   0.300
 C9   C8 #2      C7 #1      H7        1   1   1   5     0     171.777     0.002   0.639  -0.630   0.264
 C9   C10 #4     C11 #5     C15       1   1   3   1     0    -120.319     0.702   0.103   0.177   0.545
 C9   C10 #4     C11 #5     N7        1   1   3  54     0      59.868     0.299   0.000   0.400   0.300
 C9   C10 #4     C12 #6     C13       1   1   3   1     0     -61.695     0.214   0.103   0.177   0.545
 C9   C10 #4     C12 #6     O12       1   1   3   7     0     120.377     0.632   0.825   0.139   0.325
 C10  C9 #3      C8 #2      H81       1   1   1   5     0     121.463    -0.042   0.639  -0.630   0.264
 C10  C9 #3      C8 #2      H82       1   1   1   5     0    -121.151    -0.043   0.639  -0.630   0.264
 C10  C9 #3      C14 #8     H141      1   1   1   5     0    -175.996     0.001   0.639  -0.630   0.264
 C10  C9 #3      C14 #8     H142      1   1   1   5     0     -56.630     0.058   0.639  -0.630   0.264
 C10  C9 #3      C14 #8     H143      1   1   1   5     0      63.999    -0.046   0.639  -0.630   0.264
 C10  C11 #5     C15 #9     H151      1   3   1   5     0     -60.009     0.009  -0.073   0.085   0.531
 C10  C11 #5     C15 #9     H152      1   3   1   5     0     179.251     0.000  -0.073   0.085   0.531
 C10  C11 #5     C15 #9     H153      1   3   1   5     0      58.536     0.007  -0.073   0.085   0.531
 C10  C11 #5     N7 #10     H1        1   3  54  36     0    -179.910     0.000   0.000   8.000   0.000
 C10  C12 #6     C13 #7     H131      1   3   1   5     0     122.587     0.572  -0.073   0.085   0.531
 C10  C12 #6     C13 #7     H132      1   3   1   5     0    -117.469     0.576  -0.073   0.085   0.531
 C11  C10 #4     C9 #3      C14       3   1   1   1     0     178.677     0.000   0.066  -0.156   0.143
 C11  C10 #4     C9 #3      H9        3   1   1   5     0      60.180    -0.148  -0.256   0.058   0.000
 C11  C10 #4     C12 #6     C13       3   1   3   1     0      52.149     0.023   0.000   0.000   0.550
 C11  C10 #4     C12 #6     O12       3   1   3   7     0    -125.780     0.654   0.000   0.400   0.400
 C11  N7 #10     C7 #1      C13       3  54   1   1     0      59.208     0.000   0.000   0.000   0.000
 C11  N7 #10     C7 #1      H7        3  54   1   5     0    -178.933     0.000   0.000   0.000  -0.315
 C12  C10 #4     C9 #3      C14       3   1   1   1     0     -67.074    -0.082   0.066  -0.156   0.143
 C12  C10 #4     C9 #3      H9        3   1   1   5     0     174.429     0.000  -0.256   0.058   0.000
 C12  C10 #4     C11 #5     C15       3   1   3   1     0     125.014     0.541   0.000   0.000   0.550
 C12  C10 #4     C11 #5     N7        3   1   3  54     0     -54.799     0.273   0.000   0.400   0.300
 C12  C13 #7     C7 #1      N7        3   1   1  54     0     -55.401     0.004   0.000   0.000   0.300
 C12  C13 #7     C7 #1      H7        3   1   1   5     0    -174.494     0.000  -0.256   0.058   0.000
 C13  C7 #1      C8 #2      H81       1   1   1   5     0     178.466     0.000   0.639  -0.630   0.264
 C13  C7 #1      C8 #2      H82       1   1   1   5     0      61.301    -0.011   0.639  -0.630   0.264
 C13  C7 #1      N7 #10     H1        1   1  54  36     0    -121.497     0.000   0.000   0.000   0.000
 C13  C12 #6     C10 #4     H10       1   3   1   5     0     174.003     0.014  -0.073   0.085   0.531
 C14  C9 #3      C8 #2      H81       1   1   1   5     0    -113.268    -0.083   0.639  -0.630   0.264
 C14  C9 #3      C8 #2      H82       1   1   1   5     0       4.118     0.896   0.639  -0.630   0.264
 C14  C9 #3      C10 #4     H10       1   1   1   5     0      56.156     0.066   0.639  -0.630   0.264
 C15  C11 #5     C10 #4     H10       1   3   1   5     0       3.234     0.455  -0.073   0.085   0.531
 C15  C11 #5     N7 #10     H1        1   3  54  36     0       0.269     0.000   0.000   8.000   0.000
 N7   C7 #1      C8 #2      H81      54   1   1   5     0     -66.422     0.008   0.000   0.000   0.300
 N7   C7 #1      C8 #2      H82      54   1   1   5     0     176.413     0.003   0.000   0.000   0.300
 N7   C7 #1      C13 #7     H131     54   1   1   5     0    -174.445     0.006   0.000   0.000   0.300
 N7   C7 #1      C13 #7     H132     54   1   1   5     0      62.760     0.002   0.000   0.000   0.300
 N7   C11 #5     C10 #4     H10      54   3   1   5     0    -176.580     0.004   0.000   0.400   0.300
 N7   C11 #5     C15 #9     H151     54   3   1   5     0     119.791     0.601   0.000   0.400   0.300
 N7   C11 #5     C15 #9     H152     54   3   1   5     0      -0.950     0.300   0.000   0.400   0.300
 N7   C11 #5     C15 #9     H153     54   3   1   5     0    -121.665     0.589   0.000   0.400   0.300
 O12  C12 #6     C10 #4     H10       7   3   1   5     0      -3.926     0.956   0.659  -1.407   0.308
 O12  C12 #6     C13 #7     H131      7   3   1   5     0     -59.485    -0.547   0.659  -1.407   0.308
 O12  C12 #6     C13 #7     H132      7   3   1   5     0      60.459    -0.573   0.659  -1.407   0.308
 H1   N7 #10     C7 #1      H7       36  54   1   5     0       0.362     0.315   0.000   0.000   0.315
 H7   C7 #1      C8 #2      H81       5   1   1   5     0      51.942    -0.616   0.284  -1.386   0.314
 H7   C7 #1      C8 #2      H82       5   1   1   5     0     -65.223    -0.935   0.284  -1.386   0.314
 H7   C7 #1      C13 #7     H131      5   1   1   5     0      66.462    -0.957   0.284  -1.386   0.314
 H7   C7 #1      C13 #7     H132      5   1   1   5     0     -56.332    -0.736   0.284  -1.386   0.314
 H81  C8 #2      C9 #3      H9        5   1   1   5     0       4.361     0.586   0.284  -1.386   0.314
 H82  C8 #2      C9 #3      H9        5   1   1   5     0     121.747    -0.622   0.284  -1.386   0.314
 H9   C9 #3      C10 #4     H10       5   1   1   5     0     -62.340    -0.878   0.284  -1.386   0.314
 H9   C9 #3      C14 #8     H141      5   1   1   5     0     -56.870    -0.750   0.284  -1.386   0.314
 H9   C9 #3      C14 #8     H142      5   1   1   5     0      62.496    -0.881   0.284  -1.386   0.314
 H9   C9 #3      C14 #8     H143      5   1   1   5     0    -176.875    -0.002   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.6680


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.696    22.977    48.807   -25.831    -9.179    -0.101

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C10 #4     C7 #1       2.579    4.672    6.739   -2.067    3.999  3.938  0.068 
 C11 #5     C8 #2       2.835    1.872    3.050   -1.177    0.000  3.961  0.068 
 C12 #6     C8 #2       2.879    1.563    2.630   -1.067    0.000  3.961  0.068 
 C13 #7     C9 #3       2.994    0.880    1.680   -0.801    0.000  3.938  0.068 
 C13 #7     C11 #5      2.866    1.651    2.749   -1.099    1.448  3.961  0.068 
 C14 #8     C7 #1       3.687   -0.053    0.155   -0.208    0.000  3.938  0.068 
 C14 #8     C11 #5      3.841   -0.066    0.100   -0.166    0.000  3.961  0.068 
 C14 #8     C12 #6      3.044    0.756    1.502   -0.747    0.000  3.961  0.068 
 C14 #8     C13 #7      3.724   -0.058    0.137   -0.195    0.000  3.938  0.068 
 C15 #9     C7 #1       3.785   -0.064    0.112   -0.176    1.371  3.938  0.068 
 C15 #9     C8 #2       4.211   -0.059    0.028   -0.087    0.000  3.938  0.068 
 C15 #9     C9 #3       3.653   -0.047    0.174   -0.221    0.000  3.938  0.068 
 C15 #9     C12 #6      3.678   -0.048    0.172   -0.220    1.826  3.961  0.068 
 C15 #9     C13 #7      4.247   -0.057    0.025   -0.083    0.288  3.938  0.068 
 N7 #10     C9 #3       2.810    2.705    4.174   -1.469    0.000  4.053  0.069 
 N7 #10     C12 #6      2.763    3.403    5.098   -1.695   -5.794  4.073  0.069 
 N7 #10     C14 #8      4.250   -0.064    0.037   -0.101    0.000  4.053  0.069 
 O12 #11    C7 #1       3.627   -0.064    0.101   -0.165  -13.363  3.747  0.067 
 O12 #11    C8 #2       4.014   -0.057    0.027   -0.085    0.000  3.747  0.067 
 O12 #11    C9 #3       3.440   -0.038    0.194   -0.232    0.000  3.747  0.067 
 O12 #11    C11 #5      3.436   -0.029    0.214   -0.243  -11.321  3.776  0.066 
 O12 #11    C14 #8      3.599   -0.062    0.111   -0.173    0.000  3.747  0.067 
 O12 #11    N7 #10      3.904   -0.064    0.061   -0.125    6.994  3.889  0.064 
 H1 #12     C8 #2       3.224   -0.033    0.041   -0.073    0.000  3.276  0.033 
 H1 #12     C10 #4      3.315   -0.033    0.028   -0.061    3.612  3.276  0.033 
 H1 #12     C13 #7      3.235   -0.033    0.039   -0.072    1.850  3.276  0.033 
 H1 #12     C15 #9      2.620    0.197    0.479   -0.282    2.276  3.276  0.033 
 H7 #13     C9 #3       3.510   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H7 #13     C10 #4      3.666   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H7 #13     C11 #5      3.272   -0.007    0.101   -0.109    0.000  3.633  0.027 
 H7 #13     C12 #6      3.437   -0.024    0.055   -0.079    0.000  3.633  0.027 
 H7 #13     H1 #12      2.391    0.026    0.142   -0.116    0.000  2.792  0.021 
 H81 #14    C10 #4      3.260   -0.010    0.096   -0.107    0.000  3.599  0.028 
 H81 #14    C11 #5      3.228    0.001    0.119   -0.119    0.000  3.633  0.027 
 H81 #14    C12 #6      3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H81 #14    C13 #7      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H81 #14    C14 #8      3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H81 #14    N7 #10      2.720    0.640    1.064   -0.424    0.000  3.763  0.026 
 H81 #14    H7 #13      2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H82 #15    C10 #4      3.282   -0.013    0.089   -0.102    0.000  3.599  0.028 
 H82 #15    C11 #5      3.840   -0.025    0.013   -0.038    0.000  3.633  0.027 
 H82 #15    C12 #6      3.285   -0.009    0.097   -0.106    0.000  3.633  0.027 
 H82 #15    C13 #7      2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H82 #15    C14 #8      2.562    0.825    1.330   -0.505    0.000  3.599  0.028 
 H82 #15    N7 #10      3.400   -0.009    0.092   -0.101    0.000  3.763  0.026 
 H82 #15    H7 #13      2.586    0.013    0.119   -0.106    0.000  2.970  0.022 
 H9 #16     C7 #1       3.224   -0.005    0.111   -0.115    0.000  3.599  0.028 
 H9 #16     C11 #5      2.658    0.584    0.999   -0.414    0.000  3.633  0.027 
 H9 #16     C12 #6      3.431   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H9 #16     C15 #9      3.523   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H9 #16     N7 #10      3.136    0.069    0.238   -0.170    0.000  3.763  0.026 
 H9 #16     H81 #14     2.249    0.295    0.556   -0.261    0.000  2.970  0.022 
 H9 #16     H82 #15     2.919   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H10 #17    C7 #1       3.670   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H10 #17    C8 #2       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H10 #17    C13 #7      3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H10 #17    C14 #8      2.831    0.221    0.487   -0.266    0.000  3.599  0.028 
 H10 #17    C15 #9      2.771    0.304    0.610   -0.306    0.000  3.599  0.028 
 H10 #17    N7 #10      3.271    0.017    0.146   -0.129    0.000  3.763  0.026 
 H10 #17    O12 #11     2.591    0.266    0.600   -0.334    0.000  3.280  0.036 
 H10 #17    H9 #16      2.553    0.023    0.139   -0.115    0.000  2.970  0.022 
 H131 #18   C8 #2       2.774    0.300    0.603   -0.303    0.000  3.599  0.028 
 H131 #18   C9 #3       3.385   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H131 #18   C10 #4      3.288   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H131 #18   C11 #5      3.858   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H131 #18   C14 #8      3.728   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H131 #18   N7 #10      3.414   -0.010    0.088   -0.098    0.000  3.763  0.026 
 H131 #18   O12 #11     2.747    0.085    0.314   -0.229    0.000  3.280  0.036 
 H131 #18   H7 #13      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H131 #18   H82 #15     2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H132 #19   C8 #2       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H132 #19   C10 #4      3.247   -0.008    0.101   -0.110    0.000  3.599  0.028 
 H132 #19   C11 #5      3.228    0.001    0.119   -0.119    0.000  3.633  0.027 
 H132 #19   N7 #10      2.719    0.641    1.065   -0.424    0.000  3.763  0.026 
 H132 #19   O12 #11     2.742    0.089    0.321   -0.232    0.000  3.280  0.036 
 H132 #19   H7 #13      2.544    0.026    0.144   -0.118    0.000  2.970  0.022 
 H141 #20   C8 #2       2.813    0.243    0.520   -0.277    0.000  3.599  0.028 
 H141 #20   C10 #4      3.509   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H141 #20   H82 #15     2.592    0.011    0.116   -0.105    0.000  2.970  0.022 
 H141 #20   H9 #16      2.443    0.076    0.229   -0.153    0.000  2.970  0.022 
 H142 #21   C8 #2       3.511   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H142 #21   C10 #4      2.792    0.272    0.564   -0.291    0.000  3.599  0.028 
 H142 #21   C12 #6      3.435   -0.023    0.056   -0.079    0.000  3.633  0.027 
 H142 #21   H9 #16      2.483    0.052    0.190   -0.138    0.000  2.970  0.022 
 H142 #21   H10 #17     2.618    0.005    0.103   -0.098    0.000  2.970  0.022 
 H143 #22   C7 #1       3.689   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H143 #22   C8 #2       2.819    0.235    0.509   -0.274    0.000  3.599  0.028 
 H143 #22   C10 #4      2.869    0.177    0.422   -0.244    0.000  3.599  0.028 
 H143 #22   C12 #6      2.763    0.355    0.679   -0.324    0.000  3.633  0.027 
 H143 #22   C13 #7      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H143 #22   O12 #11     3.113   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H143 #22   H82 #15     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H143 #22   H9 #16      3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H143 #22   H131 #18    3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H151 #23   C10 #4      2.944    0.111    0.318   -0.207    0.000  3.599  0.028 
 H151 #23   C12 #6      3.713   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H151 #23   N7 #10      3.116    0.079    0.256   -0.177    0.000  3.763  0.026 
 H151 #23   H10 #17     2.794   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H152 #24   C10 #4      3.564   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H152 #24   N7 #10      2.566    1.207    1.820   -0.613    0.000  3.763  0.026 
 H152 #24   H1 #12      2.318    0.061    0.203   -0.142    0.000  2.792  0.021 
 H153 #25   C9 #3       3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H153 #25   C10 #4      2.934    0.118    0.330   -0.212    0.000  3.599  0.028 
 H153 #25   N7 #10      3.126    0.073    0.247   -0.173    0.000  3.763  0.026 
 H153 #25   H10 #17     2.813   -0.019    0.043   -0.062    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIKSEU10

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N          13
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          13
 SUBRING  2 has  6 PI electrons
      PI PAIR ON SP2-N          13
 SUBRING  3 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C2 #2         3    N3 #3         9    C3 #4         3
 C4 #5         2    C5 #6         2    N6 #7         9    C6 #8         3
 C7 #9         2    C8 #10        2    C9 #11        2    C91 #12       2
 N9 #13       40    C10 #14       4    N11 #15      42    H8 #16        5
 H6 #17        5    H5 #18        5    H4 #19        5    H2 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C2 #2       C=N    N3 #3       N=C    C3 #4       C=N 
 C4 #5       C=C    C5 #6       C=C    N6 #7       N=C    C6 #8       C=N 
 C7 #9       C=C    C8 #10      C=C    C9 #11      C=C    C91 #12     C=C 
 N9 #13      NC=N   C10 #14     CSP    N11 #15     NSP    H8 #16      HC  
 H6 #17      HC     H5 #18      HC     H4 #19      HC     H2 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.621    C2 #2      0.601    N3 #3     -0.661    C3 #4      0.486
 C4 #5      0.079    C5 #6      0.021    N6 #7     -0.621    C6 #8      0.486
 C7 #9     -0.136    C8 #10    -0.150    C9 #11    -0.150    C91 #12    0.271
 N9 #13    -0.200    C10 #14    0.492    N11 #15   -0.557    H8 #16     0.150
 H6 #17     0.150    H5 #18     0.150    H4 #19     0.150    H2 #20     0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    N6 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C91 #12    0.000
 N9 #13     0.000    C10 #14    0.000    N11 #15    0.000    H8 #16     0.000
 H6 #17     0.000    H5 #18     0.000    H4 #19     0.000    H2 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -38.93481
 
 Bond Stretching          2.21326
 Angle Bending           12.27937
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.10363
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.19500
     Total Torsion       -0.19500
 Nonbonded
     vdW Repulsion       53.94074
     vdW Attraction     -24.81342
     Net vdW             29.12732
 Electrostatic          -81.25612
 
     RMS gradient =  1.83E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2          9    3     0      1.299    1.290    0.009     0.059    10.077
 N1 #1      C91 #12        9    2     1      1.373    1.360    0.013     0.071     6.385
 C2 #2      N3 #3          3    9     1      1.377    1.364    0.013     0.074     6.273
 C2 #2      H2 #20         3    5     0      1.104    1.101    0.003     0.002     4.650
 N3 #3      C3 #4          9    3     0      1.304    1.290    0.014     0.141    10.077
 C3 #4      C4 #5          3    2     1      1.491    1.468    0.023     0.167     4.565
 C3 #4      N9 #13         3   40     0      1.378    1.370    0.008     0.031     6.110
 C4 #5      C5 #6          2    2     0      1.346    1.333    0.013     0.121     9.505
 C4 #5      C10 #14        2    4     1      1.416    1.415    0.001     0.000     5.657
 C5 #6      N6 #7          2    9     1      1.384    1.360    0.024     0.257     6.385
 C5 #6      H8 #16         2    5     0      1.090    1.083    0.007     0.018     5.170
 N6 #7      C6 #8          9    3     0      1.311    1.290    0.021     0.309    10.077
 C6 #8      C7 #9          3    2     1      1.493    1.468    0.025     0.197     4.565
 C6 #8      N9 #13         3   40     0      1.390    1.370    0.020     0.173     6.110
 C7 #9      C8 #10         2    2     0      1.342    1.333    0.009     0.055     9.505
 C7 #9      H6 #17         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C8 #10     C9 #11         2    2     1      1.452    1.430    0.022     0.176     5.310
 C8 #10     H5 #18         2    5     0      1.086    1.083    0.003     0.003     5.170
 C9 #11     C91 #12        2    2     0      1.350    1.333    0.017     0.189     9.505
 C9 #11     H4 #19         2    5     0      1.086    1.083    0.003     0.003     5.170
 C91 #12    N9 #13         2   40     0      1.390    1.370    0.020     0.164     6.110
 C10 #14    N11 #15        4   42     0      1.161    1.160    0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     2.2133


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C91    3    9    2    1     115.490    109.856      5.634      0.830      1.242
 N1   C2 #2      N3     9    3    9    1     126.441    120.094      6.347      0.945      1.119
 N1   C2 #2      H2     9    3    5    0     117.802    119.491     -1.689      0.039      0.623
 N3   C2 #2      H2     9    3    5    1     115.756    117.168     -1.412      0.028      0.638
 C2   N3 #3      C3     3    9    3    1     116.569    111.488      5.081      0.657      1.204
 N3   C3 #4      C4     9    3    2    1     120.554    122.253     -1.699      0.053      0.831
 N3   C3 #4      N9     9    3   40    0     122.918    128.078     -5.160      0.510      0.844
 C4   C3 #4      N9     2    3   40    1     116.528    123.437     -6.909      0.998      0.910
 C3   C4 #5      C5     3    2    2    1     115.189    111.297      3.892      0.176      0.545
 C3   C4 #5      C10    3    2    4    2     122.037    119.739      2.298      0.100      0.878
 C5   C4 #5      C10    2    2    4    1     122.774    121.053      1.721      0.058      0.902
 C4   C5 #6      N6     2    2    9    1     127.147    123.536      3.611      0.267      0.960
 C4   C5 #6      H8     2    2    5    0     119.213    121.004     -1.791      0.038      0.535
 N6   C5 #6      H8     9    2    5    1     113.640    117.000     -3.360      0.163      0.643
 C5   N6 #7      C6     2    9    3    1     116.541    109.856      6.685      1.160      1.242
 N6   C6 #8      C7     9    3    2    1     117.812    122.253     -4.441      0.371      0.831
 N6   C6 #8      N9     9    3   40    0     122.620    128.078     -5.458      0.572      0.844
 C7   C6 #8      N9     2    3   40    1     119.569    123.437     -3.868      0.307      0.910
 C6   C7 #9      C8     3    2    2    1     116.662    111.297      5.365      0.331      0.545
 C6   C7 #9      H6     3    2    5    1     119.043    117.291      1.752      0.032      0.487
 C8   C7 #9      H6     2    2    5    0     124.295    121.004      3.291      0.124      0.535
 C7   C8 #10     C9     2    2    2    1     121.768    121.550      0.218      0.001      0.747
 C7   C8 #10     H5     2    2    5    0     120.628    121.004     -0.376      0.002      0.535
 C9   C8 #10     H5     2    2    5    1     117.604    118.442     -0.838      0.007      0.463
 C8   C9 #11     C91    2    2    2    1     121.127    121.550     -0.423      0.003      0.747
 C8   C9 #11     H4     2    2    5    1     118.227    118.442     -0.215      0.000      0.463
 C91  C9 #11     H4     2    2    5    0     120.646    121.004     -0.358      0.002      0.535
 N1   C91 #12    C9     9    2    2    1     118.569    123.536     -4.967      0.537      0.960
 N1   C91 #12    N9     9    2   40    1     122.101    130.521     -8.420      1.517      0.922
 C9   C91 #12    N9     2    2   40    0     119.330    126.830     -7.500      1.003      0.773
 C3   N9 #13     C6     3   40    3    0     121.975    128.240     -6.265      0.793      0.883
 C3   N9 #13     C91    3   40    2    0     116.481    121.660     -5.179      0.598      0.981
 C6   N9 #13     C91    3   40    2    0     121.544    121.660     -0.116      0.000      0.981
 C4   C10 #14    N11    2    4   42    1     177.686    180.000     -2.314      0.056      0.474

     TOTAL ANGLE STRAIN ENERGY =    12.2794


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C91    3    9    2    1     115.490      5.634      0.009      0.039      0.300
 C91  N1 #1      C2     2    9    3    1     115.490      5.634      0.013      0.053      0.300
 N1   C2 #2      N3     9    3    9    1     126.441      6.347      0.009      0.044      0.300
 N3   C2 #2      N1     9    3    9    1     126.441      6.347      0.013      0.062      0.300
 N1   C2 #2      H2     9    3    5    0     117.802     -1.689      0.009     -0.026      0.669
 H2   C2 #2      N1     5    3    9    0     117.802     -1.689      0.003      0.000      0.037
 N3   C2 #2      H2     9    3    5    2     115.756     -1.412      0.013     -0.014      0.300
 H2   C2 #2      N3     5    3    9    2     115.756     -1.412      0.003     -0.001      0.100
 C2   N3 #3      C3     3    9    3    1     116.569      5.081      0.013      0.050      0.300
 C3   N3 #3      C2     3    9    3    1     116.569      5.081      0.014      0.054      0.300
 N3   C3 #4      C4     9    3    2    1     120.554     -1.699      0.014     -0.037      0.610
 C4   C3 #4      N3     2    3    9    1     120.554     -1.699      0.023     -0.022      0.227
 N3   C3 #4      N9     9    3   40    0     122.918     -5.160      0.014     -0.125      0.680
 N9   C3 #4      N3    40    3    9    0     122.918     -5.160      0.008     -0.029      0.260
 C4   C3 #4      N9     2    3   40    1     116.528     -6.909      0.023     -0.120      0.300
 N9   C3 #4      C4    40    3    2    1     116.528     -6.909      0.008     -0.044      0.300
 C3   C4 #5      C5     3    2    2    2     115.189      3.892      0.023      0.025      0.112
 C5   C4 #5      C3     2    2    3    2     115.189      3.892      0.013      0.020      0.155
 C3   C4 #5      C10    3    2    4    3     122.037      2.298      0.023      0.040      0.300
 C10  C4 #5      C3     4    2    3    3     122.037      2.298      0.001      0.001      0.300
 C5   C4 #5      C10    2    2    4    2     122.774      1.721      0.013      0.017      0.300
 C10  C4 #5      C5     4    2    2    2     122.774      1.721      0.001      0.001      0.300
 C4   C5 #6      N6     2    2    9    2     127.147      3.611      0.013      0.037      0.300
 N6   C5 #6      C4     9    2    2    2     127.147      3.611      0.024      0.066      0.300
 C4   C5 #6      H8     2    2    5    0     119.213     -1.791      0.013     -0.013      0.207
 H8   C5 #6      C4     5    2    2    0     119.213     -1.791      0.007     -0.005      0.157
 N6   C5 #6      H8     9    2    5    2     113.640     -3.360      0.024     -0.061      0.300
 H8   C5 #6      N6     5    2    9    2     113.640     -3.360      0.007     -0.006      0.100
 C5   N6 #7      C6     2    9    3    1     116.541      6.685      0.024      0.122      0.300
 C6   N6 #7      C5     3    9    2    1     116.541      6.685      0.021      0.106      0.300
 N6   C6 #8      C7     9    3    2    1     117.812     -4.441      0.021     -0.143      0.610
 C7   C6 #8      N6     2    3    9    1     117.812     -4.441      0.025     -0.064      0.227
 N6   C6 #8      N9     9    3   40    0     122.620     -5.458      0.021     -0.196      0.680
 N9   C6 #8      N6    40    3    9    0     122.620     -5.458      0.020     -0.072      0.260
 C7   C6 #8      N9     2    3   40    1     119.569     -3.868      0.025     -0.073      0.300
 N9   C6 #8      C7    40    3    2    1     119.569     -3.868      0.020     -0.059      0.300
 C6   C7 #9      C8     3    2    2    2     116.662      5.365      0.025      0.038      0.112
 C8   C7 #9      C6     2    2    3    2     116.662      5.365      0.009      0.019      0.155
 C6   C7 #9      H6     3    2    5    1     119.043      1.752      0.025      0.029      0.264
 H6   C7 #9      C6     5    2    3    1     119.043      1.752     -0.002     -0.001      0.156
 C8   C7 #9      H6     2    2    5    0     124.295      3.291      0.009      0.015      0.207
 H6   C7 #9      C8     5    2    2    0     124.295      3.291     -0.002     -0.002      0.157
 C7   C8 #10     C9     2    2    2    1     121.768      0.218      0.009      0.001      0.219
 C9   C8 #10     C7     2    2    2    1     121.768      0.218      0.022      0.003      0.250
 C7   C8 #10     H5     2    2    5    0     120.628     -0.376      0.009     -0.002      0.207
 H5   C8 #10     C7     5    2    2    0     120.628     -0.376      0.003      0.000      0.157
 C9   C8 #10     H5     2    2    5    1     117.604     -0.838      0.022     -0.012      0.267
 H5   C8 #10     C9     5    2    2    1     117.604     -0.838      0.003     -0.001      0.159
 C8   C9 #11     C91    2    2    2    1     121.127     -0.423      0.022     -0.006      0.250
 C91  C9 #11     C8     2    2    2    1     121.127     -0.423      0.017     -0.004      0.219
 C8   C9 #11     H4     2    2    5    1     118.227     -0.215      0.022     -0.003      0.267
 H4   C9 #11     C8     5    2    2    1     118.227     -0.215      0.003      0.000      0.159
 C91  C9 #11     H4     2    2    5    0     120.646     -0.358      0.017     -0.003      0.207
 H4   C9 #11     C91    5    2    2    0     120.646     -0.358      0.003      0.000      0.157
 N1   C91 #12    C9     9    2    2    2     118.569     -4.967      0.013     -0.047      0.300
 C9   C91 #12    N1     2    2    9    2     118.569     -4.967      0.017     -0.063      0.300
 N1   C91 #12    N9     9    2   40    1     122.101     -8.420      0.013     -0.080      0.300
 N9   C91 #12    N1    40    2    9    1     122.101     -8.420      0.020     -0.125      0.300
 C9   C91 #12    N9     2    2   40    0     119.330     -7.500      0.017     -0.092      0.289
 N9   C91 #12    C9    40    2    2    0     119.330     -7.500      0.020     -0.145      0.390
 C3   N9 #13     C6     3   40    3    0     121.975     -6.265      0.008     -0.040      0.300
 C6   N9 #13     C3     3   40    3    0     121.975     -6.265      0.020     -0.095      0.300
 C3   N9 #13     C91    3   40    2    0     116.481     -5.179      0.008     -0.033      0.300
 C91  N9 #13     C3     2   40    3    0     116.481     -5.179      0.020     -0.077      0.300
 C6   N9 #13     C91    3   40    2    0     121.544     -0.116      0.020     -0.002      0.300
 C91  N9 #13     C6     2   40    3    0     121.544     -0.116      0.020     -0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1036


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   N3   H2 #20         9  3  9  5         0.000       0.000      0.130
 N1   C2   H2   N3 #3          9  3  5  9         0.000       0.000      0.130
 N3   C2   H2   N1 #1          9  3  5  9         0.000       0.000      0.130
 N3   C3   C4   N9 #13         9  3  2 40         0.000       0.000      0.130
 N3   C3   N9   C4 #5          9  3 40  2         0.000       0.000      0.130
 C4   C3   N9   N3 #3          2  3 40  9         0.000       0.000      0.130
 C3   C4   C5   C10 #14        3  2  2  4         0.000       0.000      0.020
 C3   C4   C10  C5 #6          3  2  4  2         0.000       0.000      0.020
 C5   C4   C10  C3 #4          2  2  4  3         0.000       0.000      0.020
 C4   C5   N6   H8 #16         2  2  9  5         0.000       0.000      0.020
 C4   C5   H8   N6 #7          2  2  5  9         0.000       0.000      0.020
 N6   C5   H8   C4 #5          9  2  5  2         0.000       0.000      0.020
 N6   C6   C7   N9 #13         9  3  2 40         0.000       0.000      0.130
 N6   C6   N9   C7 #9          9  3 40  2         0.000       0.000      0.130
 C7   C6   N9   N6 #7          2  3 40  9         0.000       0.000      0.130
 C6   C7   C8   H6 #17         3  2  2  5         0.000       0.000      0.012
 C6   C7   H6   C8 #10         3  2  5  2         0.000       0.000      0.012
 C8   C7   H6   C6 #8          2  2  5  3         0.000       0.000      0.012
 C7   C8   C9   H5 #18         2  2  2  5         0.000       0.000      0.013
 C7   C8   H5   C9 #11         2  2  5  2         0.000       0.000      0.013
 C9   C8   H5   C7 #9          2  2  5  2         0.000       0.000      0.013
 C8   C9   C91  H4 #19         2  2  2  5         0.000       0.000      0.013
 C8   C9   H4   C91 #12        2  2  5  2         0.000       0.000      0.013
 C91  C9   H4   C8 #10         2  2  5  2         0.000       0.000      0.013
 N1   C91  C9   N9 #13         9  2  2 40         0.000       0.000      0.020
 N1   C91  N9   C9 #11         9  2 40  2         0.000       0.000      0.020
 C9   C91  N9   N1 #1          2  2 40  9         0.000       0.000      0.020
 C3   N9   C6   C91 #12        3 40  3  2         0.000       0.000     -0.005
 C3   N9   C91  C6 #8          3 40  2  3         0.000       0.000     -0.005
 C6   N9   C91  C3 #4          3 40  2  3         0.000       0.000     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C3        9   3   9   3     1      -0.001     0.000   0.000   1.800   0.000
 N1   C91 #12    C9 #11     C8        9   2   2   2     0    -179.998     0.000   0.000  12.000   0.000
 N1   C91 #12    C9 #11     H4        9   2   2   5     0       0.005     0.000   0.000  12.000   0.000
 N1   C91 #12    N9 #13     C3        9   2  40   3     2      -0.005     0.000   0.000   3.600   0.000
 N1   C91 #12    N9 #13     C6        9   2  40   3     2     179.999     0.000   0.000   3.600   0.000
 C2   N1 #1      C91 #12    C9        3   9   2   2     1     179.998     0.000   0.000   1.800   0.000
 C2   N1 #1      C91 #12    N9        3   9   2  40     1       0.003     0.000   0.000   1.800   0.000
 C2   N3 #3      C3 #4      C4        3   9   3   2     0     179.998     0.000   0.000  16.000   0.000
 C2   N3 #3      C3 #4      N9        3   9   3  40     0      -0.002     0.000   0.000  16.000   0.000
 N3   C2 #2      N1 #1      C91       9   3   9   2     0       0.000     0.000   0.000  16.000   0.000
 N3   C3 #4      C4 #5      C5        9   3   2   2     1     180.000     0.000   0.296   1.514   0.481
 N3   C3 #4      C4 #5      C10       9   3   2   4     1       0.002     0.000   0.000   2.500   0.000
 N3   C3 #4      N9 #13     C6        9   3  40   3     0    -179.999     0.000   0.000   3.900   0.000
 N3   C3 #4      N9 #13     C91       9   3  40   2     0       0.004     0.000   0.000   3.900   0.000
 C3   N3 #3      C2 #2      H2        3   9   3   5     1    -179.997     0.000   0.000   1.800   0.000
 C3   C4 #5      C5 #6      N6        3   2   2   9     0       0.000     0.000   0.000  12.000   0.000
 C3   C4 #5      C5 #6      H8        3   2   2   5     0    -179.994     0.000   0.000  12.000   0.000
 C3   N9 #13     C6 #8      N6        3  40   3   9     0      -0.002     0.000   0.000   3.900   0.000
 C3   N9 #13     C6 #8      C7        3  40   3   2     2    -179.998     0.000   0.000   3.600   0.000
 C3   N9 #13     C91 #12    C9        3  40   2   2     0    -180.000     0.000   0.000   3.700   0.000
 C4   C3 #4      N9 #13     C6        2   3  40   3     2       0.001     0.000   0.000   3.600   0.000
 C4   C3 #4      N9 #13     C91       2   3  40   2     2    -179.996     0.000   0.000   3.600   0.000
 C4   C5 #6      N6 #7      C6        2   2   9   3     1      -0.001     0.000   0.000   1.800   0.000
 C5   C4 #5      C3 #4      N9        2   2   3  40     1       0.000     0.000   0.000   2.500   0.000
 C5   N6 #7      C6 #8      C7        2   9   3   2     0     179.998     0.000   0.000  16.000   0.000
 C5   N6 #7      C6 #8      N9        2   9   3  40     0       0.002     0.000   0.000  16.000   0.000
 N6   C5 #6      C4 #5      C10       9   2   2   4     0     179.999     0.000   0.000  12.000   0.000
 N6   C6 #8      C7 #9      C8        9   3   2   2     1    -179.998     0.000   0.296   1.514   0.481
 N6   C6 #8      C7 #9      H6        9   3   2   5     1       0.004    -0.760  -0.290   1.519  -0.470
 N6   C6 #8      N9 #13     C91       9   3  40   2     0     179.995     0.000   0.000   3.900   0.000
 C6   N6 #7      C5 #6      H8        3   9   2   5     1     179.993     0.000   0.000   1.800   0.000
 C6   C7 #9      C8 #10     C9        3   2   2   2     0       0.003     0.000   0.000  12.000   0.000
 C6   C7 #9      C8 #10     H5        3   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C6   N9 #13     C91 #12    C9        3  40   2   2     0       0.004     0.000   0.000   3.700   0.000
 C7   C6 #8      N9 #13     C91       2   3  40   2     2      -0.001     0.000   0.000   3.600   0.000
 C7   C8 #10     C9 #11     C91       2   2   2   2     1       0.000     0.971   0.094   1.621   0.877
 C7   C8 #10     C9 #11     H4        2   2   2   5     1     179.997     0.000   0.317   1.421  -0.870
 C8   C7 #9      C6 #8      N9        2   2   3  40     1      -0.002     0.000   0.000   2.500   0.000
 C8   C9 #11     C91 #12    N9        2   2   2  40     0      -0.003     0.000   0.000  12.000   0.000
 C9   C8 #10     C7 #9      H6        2   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C91  N1 #1      C2 #2      H2        2   9   3   5     0     179.996     0.000   0.000  16.000   0.000
 C91  C9 #11     C8 #10     H5        2   2   2   5     1    -179.997     0.000   0.317   1.421  -0.870
 N9   C3 #4      C4 #5      C10      40   3   2   4     1    -179.998     0.000   0.000   2.500   0.000
 N9   C6 #8      C7 #9      H6       40   3   2   5     1    -180.000     0.000   0.000   2.500   0.000
 N9   C91 #12    C9 #11     H4       40   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C10  C4 #5      C5 #6      H8        4   2   2   5     0       0.004     0.000   0.000  12.000   0.000
 H6   C7 #9      C8 #10     H5        5   2   2   5     0      -0.003     0.000   0.000  12.000   0.000
 H5   C8 #10     C9 #11     H4        5   2   2   5     1       0.000    -0.406  -0.406   1.767   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.1950


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -52.129    29.127    53.941   -24.813   -81.256     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       2.735    2.342    3.690   -1.348  -26.970  3.892  0.069 
 C4 #5      N1 #1       4.225   -0.061    0.034   -0.095   -3.830  4.015  0.066 
 C4 #5      C2 #2       3.674   -0.013    0.258   -0.271    3.191  4.095  0.067 
 C5 #6      C2 #2       4.675   -0.044    0.012   -0.056    0.887  4.095  0.067 
 C5 #6      N3 #3       3.594   -0.010    0.263   -0.273   -0.949  4.015  0.066 
 N6 #7      N3 #3       4.132   -0.058    0.023   -0.082   32.596  3.789  0.072 
 N6 #7      C3 #4       2.828    1.599    2.688   -1.089  -26.099  3.892  0.069 
 C6 #8      N1 #1       3.690   -0.060    0.136   -0.196  -20.084  3.892  0.069 
 C6 #8      C2 #2       4.060   -0.067    0.053   -0.120   23.578  3.984  0.068 
 C6 #8      N3 #3       3.625   -0.051    0.169   -0.219  -21.751  3.892  0.069 
 C6 #8      C4 #5       2.785    3.201    4.810   -1.609    3.387  4.095  0.067 
 C7 #9      N1 #1       4.228   -0.061    0.034   -0.095    6.537  4.015  0.066 
 C7 #9      C3 #4       3.775   -0.042    0.186   -0.227   -4.287  4.095  0.067 
 C7 #9      C4 #5       4.278   -0.067    0.052   -0.119   -0.826  4.193  0.068 
 C7 #9      C5 #6       3.667    0.031    0.356   -0.325   -0.191  4.193  0.068 
 C8 #10     N1 #1       3.687   -0.038    0.193   -0.231    6.208  4.015  0.066 
 C8 #10     C2 #2       4.700   -0.043    0.011   -0.054   -6.302  4.095  0.067 
 C8 #10     C3 #4       4.159   -0.066    0.055   -0.121   -5.747  4.095  0.067 
 C8 #10     C5 #6       4.707   -0.048    0.015   -0.063   -0.220  4.193  0.068 
 C8 #10     N6 #7       3.591   -0.008    0.267   -0.275    6.372  4.015  0.066 
 C9 #11     C2 #2       3.493    0.093    0.470   -0.376   -6.337  4.095  0.067 
 C9 #11     N3 #3       4.061   -0.066    0.057   -0.123    8.009  4.015  0.066 
 C9 #11     C3 #4       3.594    0.023    0.336   -0.313   -4.978  4.095  0.067 
 C9 #11     C4 #5       4.806   -0.044    0.011   -0.055   -0.814  4.193  0.068 
 C9 #11     N6 #7       4.089   -0.065    0.052   -0.118    7.473  4.015  0.066 
 C9 #11     C6 #8       2.778    3.280    4.914   -1.634   -6.414  4.095  0.067 
 C91 #12    N3 #3       2.711    3.414    5.084   -1.670  -16.159  4.015  0.066 
 C91 #12    C4 #5       3.707    0.010    0.312   -0.302    1.426  4.193  0.068 
 C91 #12    C5 #6       4.070   -0.066    0.099   -0.165    0.459  4.193  0.068 
 C91 #12    N6 #7       3.635   -0.024    0.230   -0.254  -11.374  4.015  0.066 
 C91 #12    C7 #9       2.856    3.190    4.803   -1.613   -3.149  4.193  0.068 
 N9 #13     C2 #2       2.670    3.437    5.144   -1.707  -11.005  3.938  0.070 
 N9 #13     C5 #6       2.680    4.303    6.260   -1.957   -0.383  4.055  0.068 
 N9 #13     C8 #10      2.781    2.977    4.523   -1.546    2.639  4.055  0.068 
 C10 #14    C2 #2       4.282   -0.062    0.035   -0.097   22.671  4.073  0.067 
 C10 #14    N3 #3       2.906    1.512    2.555   -1.042  -27.406  3.991  0.067 
 C10 #14    N6 #7       3.736   -0.052    0.154   -0.206  -20.105  3.991  0.067 
 C10 #14    C6 #8       4.200   -0.065    0.045   -0.110   18.673  4.073  0.067 
 C10 #14    N9 #13      3.753   -0.050    0.168   -0.218   -6.445  4.032  0.068 
 N11 #15    N3 #3       3.707   -0.069    0.113   -0.181   32.544  3.841  0.072 
 N11 #15    C3 #4       3.613   -0.039    0.205   -0.245  -18.395  3.938  0.070 
 N11 #15    C5 #6       3.478    0.079    0.447   -0.369   -0.826  4.055  0.068 
 H8 #16     C3 #4       3.407   -0.022    0.062   -0.083    5.247  3.633  0.027 
 H8 #16     C6 #8       3.242   -0.002    0.113   -0.115    5.511  3.633  0.027 
 H8 #16     N9 #13      3.768   -0.027    0.014   -0.041   -2.610  3.563  0.030 
 H8 #16     C10 #14     2.656    0.812    1.288   -0.477    6.795  3.763  0.025 
 H8 #16     N11 #15     3.463   -0.029    0.043   -0.072   -7.900  3.563  0.030 
 H6 #17     C5 #6       4.018   -0.022    0.012   -0.034    0.257  3.793  0.025 
 H6 #17     N6 #7       2.638    0.434    0.815   -0.381   -8.629  3.489  0.031 
 H6 #17     C9 #11      3.450   -0.011    0.080   -0.091   -1.601  3.793  0.025 
 H6 #17     C91 #12     3.937   -0.023    0.015   -0.039    3.386  3.793  0.025 
 H6 #17     N9 #13      3.457   -0.029    0.044   -0.072   -2.130  3.563  0.030 
 H5 #18     C6 #8       3.425   -0.023    0.058   -0.081    5.221  3.633  0.027 
 H5 #18     C91 #12     3.395   -0.003    0.098   -0.101    2.939  3.793  0.025 
 H5 #18     N9 #13      3.865   -0.025    0.010   -0.035   -2.544  3.563  0.030 
 H5 #18     H6 #17      2.505    0.042    0.173   -0.131    2.193  2.970  0.022 
 H4 #19     N1 #1       2.574    0.599    1.045   -0.446   -8.841  3.489  0.031 
 H4 #19     C2 #2       3.862   -0.024    0.012   -0.037    7.652  3.633  0.027 
 H4 #19     C6 #8       3.864   -0.024    0.012   -0.037    6.180  3.633  0.027 
 H4 #19     C7 #9       3.397   -0.004    0.097   -0.101   -1.470  3.793  0.025 
 H4 #19     N9 #13      3.359   -0.025    0.063   -0.087   -2.192  3.563  0.030 
 H4 #19     H5 #18      2.469    0.060    0.204   -0.143    2.225  2.970  0.022 
 H2 #20     C3 #4       3.259   -0.005    0.106   -0.111    2.193  3.633  0.027 
 H2 #20     C91 #12     3.269    0.024    0.153   -0.129    1.220  3.793  0.025 
 H2 #20     N9 #13      3.773   -0.027    0.014   -0.041   -1.042  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CILBII

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          18
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         1    O1 #8         6
 O2 #9         6    O21 #10      32    O22 #11      32    O3 #12        6
 O31 #13      32    O32 #14      32    O4 #15        6    O41 #16      32
 O42 #17      32    O5 #18        6    O6 #19        6    O61 #20      32
 O62 #21      32    N2 #22       45    N3 #23       45    N4 #24       45
 N6 #25       45    H1 #26        5    H2 #27        5    H3 #28        5
 H4 #29        5    H5 #30        5    H61 #31       5    H62 #32       5
 H71 #33       5    H72 #34       5    H73 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     O1 #8       OR  
 O2 #9       ONO2   O21 #10     O2NO   O22 #11     O2NO   O3 #12      ONO2
 O31 #13     O2NO   O32 #14     O2NO   O4 #15      ONO2   O41 #16     O2NO
 O42 #17     O2NO   O5 #18      OR     O6 #19      ONO2   O61 #20     O2NO
 O62 #21     O2NO   N2 #22      NO3    N3 #23      NO3    N4 #24      NO3 
 N6 #25      NO3    H1 #26      HC     H2 #27      HC     H3 #28      HC  
 H4 #29      HC     H5 #30      HC     H61 #31     HC     H62 #32     HC  
 H71 #33     HC     H72 #34     HC     H73 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.560    C2 #2      0.280    C3 #3      0.280    C4 #4      0.280
 C5 #5      0.280    C6 #6      0.280    C7 #7      0.280    O1 #8     -0.560
 O2 #9     -0.271    O21 #10   -0.520    O22 #11   -0.520    O3 #12    -0.271
 O31 #13   -0.520    O32 #14   -0.520    O4 #15    -0.271    O41 #16   -0.520
 O42 #17   -0.520    O5 #18    -0.560    O6 #19    -0.271    O61 #20   -0.520
 O62 #21   -0.520    N2 #22     1.031    N3 #23     1.031    N4 #24     1.031
 N6 #25     1.031    H1 #26     0.000    H2 #27     0.000    H3 #28     0.000
 H4 #29     0.000    H5 #30     0.000    H61 #31    0.000    H62 #32    0.000
 H71 #33    0.000    H72 #34    0.000    H73 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    O1 #8      0.000
 O2 #9      0.000    O21 #10    0.000    O22 #11    0.000    O3 #12     0.000
 O31 #13    0.000    O32 #14    0.000    O4 #15     0.000    O41 #16    0.000
 O42 #17    0.000    O5 #18     0.000    O6 #19     0.000    O61 #20    0.000
 O62 #21    0.000    N2 #22     0.000    N3 #23     0.000    N4 #24     0.000
 N6 #25     0.000    H1 #26     0.000    H2 #27     0.000    H3 #28     0.000
 H4 #29     0.000    H5 #30     0.000    H61 #31    0.000    H62 #32    0.000
 H71 #33    0.000    H72 #34    0.000    H73 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -46.87953
 
 Bond Stretching          2.26502
 Angle Bending           19.08689
 Out-of-Plane Bending     0.18050
 Stretch-Bend             1.07471
 Bond Torsion
     Rotatable Bonds      4.15349
     Ring Bonds          11.50654
     Total Torsion       15.66002
 Nonbonded
     vdW Repulsion       86.84667
     vdW Attraction     -47.64925
     Net vdW             39.19742
 Electrostatic         -124.34409
 
     RMS gradient =  1.99E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.540    1.508    0.032     0.287     4.258
 C1 #1      O1 #8          1    6     0      1.424    1.418    0.006     0.015     5.047
 C1 #1      O5 #18         1    6     0      1.425    1.418    0.007     0.015     5.047
 C1 #1      H1 #26         1    5     0      1.099    1.093    0.006     0.010     4.766
 C2 #2      C3 #3          1    1     0      1.539    1.508    0.031     0.273     4.258
 C2 #2      O2 #9          1    6     0      1.431    1.418    0.013     0.062     5.047
 C2 #2      H2 #27         1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #3      C4 #4          1    1     0      1.546    1.508    0.038     0.412     4.258
 C3 #3      O3 #12         1    6     0      1.438    1.418    0.020     0.143     5.047
 C3 #3      H3 #28         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #4      C5 #5          1    1     0      1.537    1.508    0.029     0.248     4.258
 C4 #4      O4 #15         1    6     0      1.432    1.418    0.014     0.069     5.047
 C4 #4      H4 #29         1    5     0      1.098    1.093    0.005     0.008     4.766
 C5 #5      C6 #6          1    1     0      1.537    1.508    0.029     0.243     4.258
 C5 #5      O5 #18         1    6     0      1.433    1.418    0.015     0.075     5.047
 C5 #5      H5 #30         1    5     0      1.099    1.093    0.006     0.011     4.766
 C6 #6      O6 #19         1    6     0      1.430    1.418    0.012     0.053     5.047
 C6 #6      H61 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H62 #32        1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #7      O1 #8          1    6     0      1.422    1.418    0.004     0.006     5.047
 C7 #7      H71 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #7      H72 #34        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #7      H73 #35        1    5     0      1.094    1.093    0.001     0.000     4.766
 O2 #9      N2 #22         6   45     0      1.417    1.404    0.013     0.055     4.321
 O21 #10    N2 #22        32   45     0      1.228    1.233   -0.005     0.014     9.420
 O22 #11    N2 #22        32   45     0      1.230    1.233   -0.003     0.008     9.420
 O3 #12     N3 #23         6   45     0      1.418    1.404    0.014     0.058     4.321
 O31 #13    N3 #23        32   45     0      1.229    1.233   -0.004     0.009     9.420
 O32 #14    N3 #23        32   45     0      1.227    1.233   -0.006     0.025     9.420
 O4 #15     N4 #24         6   45     0      1.417    1.404    0.013     0.054     4.321
 O41 #16    N4 #24        32   45     0      1.229    1.233   -0.004     0.011     9.420
 O42 #17    N4 #24        32   45     0      1.227    1.233   -0.006     0.029     9.420
 O6 #19     N6 #25         6   45     0      1.415    1.404    0.011     0.035     4.321
 O61 #20    N6 #25        32   45     0      1.229    1.233   -0.004     0.012     9.420
 O62 #21    N6 #25        32   45     0      1.231    1.233   -0.002     0.002     9.420

      TOTAL BOND STRAIN ENERGY =     2.2650


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1    1    6    0     107.989    108.133     -0.144      0.000      0.992
 C2   C1 #1      O5     1    1    6    0     110.002    108.133      1.869      0.075      0.992
 C2   C1 #1      H1     1    1    5    0     110.227    110.549     -0.322      0.001      0.636
 O1   C1 #1      O5     6    1    6    0     109.936    111.368     -1.432      0.052      1.156
 O1   C1 #1      H1     6    1    5    0     108.423    108.577     -0.154      0.000      0.781
 O5   C1 #1      H1     6    1    5    0     110.219    108.577      1.642      0.046      0.781
 C1   C2 #2      C3     1    1    1    0     109.253    109.608     -0.355      0.002      0.851
 C1   C2 #2      O2     1    1    6    0     108.598    108.133      0.465      0.005      0.992
 C1   C2 #2      H2     1    1    5    0     110.456    110.549     -0.093      0.000      0.636
 C3   C2 #2      O2     1    1    6    0     108.244    108.133      0.111      0.000      0.992
 C3   C2 #2      H2     1    1    5    0     107.080    110.549     -3.469      0.172      0.636
 O2   C2 #2      H2     6    1    5    0     113.126    108.577      4.549      0.343      0.781
 C2   C3 #3      C4     1    1    1    0     111.041    109.608      1.433      0.038      0.851
 C2   C3 #3      O3     1    1    6    0     109.164    108.133      1.031      0.023      0.992
 C2   C3 #3      H3     1    1    5    0     110.718    110.549      0.169      0.000      0.636
 C4   C3 #3      O3     1    1    6    0     106.339    108.133     -1.794      0.071      0.992
 C4   C3 #3      H3     1    1    5    0     107.432    110.549     -3.117      0.138      0.636
 O3   C3 #3      H3     6    1    5    0     112.066    108.577      3.489      0.203      0.781
 C3   C4 #4      C5     1    1    1    0     109.020    109.608     -0.588      0.006      0.851
 C3   C4 #4      O4     1    1    6    0     106.370    108.133     -1.763      0.068      0.992
 C3   C4 #4      H4     1    1    5    0     106.571    110.549     -3.978      0.227      0.636
 C5   C4 #4      O4     1    1    6    0     110.208    108.133      2.075      0.092      0.992
 C5   C4 #4      H4     1    1    5    0     110.438    110.549     -0.111      0.000      0.636
 O4   C4 #4      H4     6    1    5    0     113.990    108.577      5.413      0.483      0.781
 C4   C5 #5      C6     1    1    1    0     112.999    109.608      3.391      0.209      0.851
 C4   C5 #5      O5     1    1    6    0     109.309    108.133      1.176      0.030      0.992
 C4   C5 #5      H5     1    1    5    0     110.644    110.549      0.095      0.000      0.636
 C6   C5 #5      O5     1    1    6    0     107.357    108.133     -0.776      0.013      0.992
 C6   C5 #5      H5     1    1    5    0     107.836    110.549     -2.713      0.105      0.636
 O5   C5 #5      H5     6    1    5    0     108.553    108.577     -0.024      0.000      0.781
 C5   C6 #6      O6     1    1    6    0     107.552    108.133     -0.581      0.007      0.992
 C5   C6 #6      H61    1    1    5    0     110.129    110.549     -0.420      0.002      0.636
 C5   C6 #6      H62    1    1    5    0     109.406    110.549     -1.143      0.018      0.636
 O6   C6 #6      H61    6    1    5    0     109.074    108.577      0.497      0.004      0.781
 O6   C6 #6      H62    6    1    5    0     109.776    108.577      1.199      0.024      0.781
 H61  C6 #6      H62    5    1    5    0     110.842    108.836      2.006      0.045      0.516
 O1   C7 #7      H71    6    1    5    0     108.197    108.577     -0.380      0.002      0.781
 O1   C7 #7      H72    6    1    5    0     110.580    108.577      2.003      0.068      0.781
 O1   C7 #7      H73    6    1    5    0     110.853    108.577      2.276      0.087      0.781
 H71  C7 #7      H72    5    1    5    0     108.519    108.836     -0.317      0.001      0.516
 H71  C7 #7      H73    5    1    5    0     108.396    108.836     -0.440      0.002      0.516
 H72  C7 #7      H73    5    1    5    0     110.215    108.836      1.379      0.021      0.516
 C1   O1 #8      C7     1    6    1    0     112.638    106.926      5.712      0.822      1.197
 C2   O2 #9      N2     1    6   45    0     114.289    105.875      8.414      2.399      1.642
 C3   O3 #12     N3     1    6   45    0     114.817    105.875      8.942      2.698      1.642
 C4   O4 #15     N4     1    6   45    0     114.690    105.875      8.815      2.625      1.642
 C1   O5 #18     C5     1    6    1    0     113.337    106.926      6.411      1.030      1.197
 C6   O6 #19     N6     1    6   45    0     112.597    105.875      6.722      1.550      1.642
 O2   N2 #22     O21    6   45   32    0     112.401    111.682      0.719      0.020      1.787
 O2   N2 #22     O22    6   45   32    0     117.413    111.682      5.731      1.235      1.787
 O21  N2 #22     O22   32   45   32    0     130.075    128.036      2.039      0.132      1.467
 O3   N3 #23     O31    6   45   32    0     117.207    111.682      5.525      1.150      1.787
 O3   N3 #23     O32    6   45   32    0     112.521    111.682      0.839      0.027      1.787
 O31  N3 #23     O32   32   45   32    0     130.272    128.036      2.236      0.158      1.467
 O4   N4 #24     O41    6   45   32    0     116.933    111.682      5.251      1.041      1.787
 O4   N4 #24     O42    6   45   32    0     112.531    111.682      0.849      0.028      1.787
 O41  N4 #24     O42   32   45   32    0     130.472    128.036      2.436      0.188      1.467
 O6   N6 #25     O61    6   45   32    0     112.709    111.682      1.027      0.041      1.787
 O6   N6 #25     O62    6   45   32    0     117.104    111.682      5.422      1.108      1.787
 O61  N6 #25     O62   32   45   32    0     130.176    128.036      2.140      0.145      1.467

     TOTAL ANGLE STRAIN ENERGY =    19.0869


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1    1    6    0     107.989     -0.144      0.032     -0.002      0.173
 O1   C1 #1      C2     6    1    1    0     107.989     -0.144      0.006     -0.001      0.417
 C2   C1 #1      O5     1    1    6    0     110.002      1.869      0.032      0.026      0.173
 O5   C1 #1      C2     6    1    1    0     110.002      1.869      0.007      0.013      0.417
 C2   C1 #1      H1     1    1    5    0     110.227     -0.322      0.032     -0.006      0.227
 H1   C1 #1      C2     5    1    1    0     110.227     -0.322      0.006      0.000      0.070
 O1   C1 #1      O5     6    1    6    0     109.936     -1.432      0.006     -0.007      0.320
 O5   C1 #1      O1     6    1    6    0     109.936     -1.432      0.007     -0.007      0.320
 O1   C1 #1      H1     6    1    5    0     108.423     -0.154      0.006     -0.001      0.436
 H1   C1 #1      O1     5    1    6    0     108.423     -0.154      0.006      0.000      0.013
 O5   C1 #1      H1     6    1    5    0     110.219      1.642      0.007      0.012      0.436
 H1   C1 #1      O5     5    1    6    0     110.219      1.642      0.006      0.000      0.013
 C1   C2 #2      C3     1    1    1    0     109.253     -0.355      0.032     -0.006      0.206
 C3   C2 #2      C1     1    1    1    0     109.253     -0.355      0.031     -0.006      0.206
 C1   C2 #2      O2     1    1    6    0     108.598      0.465      0.032      0.006      0.173
 O2   C2 #2      C1     6    1    1    0     108.598      0.465      0.013      0.006      0.417
 C1   C2 #2      H2     1    1    5    0     110.456     -0.093      0.032     -0.002      0.227
 H2   C2 #2      C1     5    1    1    0     110.456     -0.093      0.004      0.000      0.070
 C3   C2 #2      O2     1    1    6    0     108.244      0.111      0.031      0.001      0.173
 O2   C2 #2      C3     6    1    1    0     108.244      0.111      0.013      0.002      0.417
 C3   C2 #2      H2     1    1    5    0     107.080     -3.469      0.031     -0.061      0.227
 H2   C2 #2      C3     5    1    1    0     107.080     -3.469      0.004     -0.002      0.070
 O2   C2 #2      H2     6    1    5    0     113.126      4.549      0.013      0.066      0.436
 H2   C2 #2      O2     5    1    6    0     113.126      4.549      0.004      0.001      0.013
 C2   C3 #3      C4     1    1    1    0     111.041      1.433      0.031      0.023      0.206
 C4   C3 #3      C2     1    1    1    0     111.041      1.433      0.038      0.028      0.206
 C2   C3 #3      O3     1    1    6    0     109.164      1.031      0.031      0.014      0.173
 O3   C3 #3      C2     6    1    1    0     109.164      1.031      0.020      0.022      0.417
 C2   C3 #3      H3     1    1    5    0     110.718      0.169      0.031      0.003      0.227
 H3   C3 #3      C2     5    1    1    0     110.718      0.169      0.005      0.000      0.070
 C4   C3 #3      O3     1    1    6    0     106.339     -1.794      0.038     -0.030      0.173
 O3   C3 #3      C4     6    1    1    0     106.339     -1.794      0.020     -0.038      0.417
 C4   C3 #3      H3     1    1    5    0     107.432     -3.117      0.038     -0.068      0.227
 H3   C3 #3      C4     5    1    1    0     107.432     -3.117      0.005     -0.003      0.070
 O3   C3 #3      H3     6    1    5    0     112.066      3.489      0.020      0.077      0.436
 H3   C3 #3      O3     5    1    6    0     112.066      3.489      0.005      0.001      0.013
 C3   C4 #4      C5     1    1    1    0     109.020     -0.588      0.038     -0.012      0.206
 C5   C4 #4      C3     1    1    1    0     109.020     -0.588      0.029     -0.009      0.206
 C3   C4 #4      O4     1    1    6    0     106.370     -1.763      0.038     -0.029      0.173
 O4   C4 #4      C3     6    1    1    0     106.370     -1.763      0.014     -0.026      0.417
 C3   C4 #4      H4     1    1    5    0     106.571     -3.978      0.038     -0.086      0.227
 H4   C4 #4      C3     5    1    1    0     106.571     -3.978      0.005     -0.003      0.070
 C5   C4 #4      O4     1    1    6    0     110.208      2.075      0.029      0.026      0.173
 O4   C4 #4      C5     6    1    1    0     110.208      2.075      0.014      0.030      0.417
 C5   C4 #4      H4     1    1    5    0     110.438     -0.111      0.029     -0.002      0.227
 H4   C4 #4      C5     5    1    1    0     110.438     -0.111      0.005      0.000      0.070
 O4   C4 #4      H4     6    1    5    0     113.990      5.413      0.014      0.083      0.436
 H4   C4 #4      O4     5    1    6    0     113.990      5.413      0.005      0.001      0.013
 C4   C5 #5      C6     1    1    1    0     112.999      3.391      0.029      0.051      0.206
 C6   C5 #5      C4     1    1    1    0     112.999      3.391      0.029      0.051      0.206
 C4   C5 #5      O5     1    1    6    0     109.309      1.176      0.029      0.015      0.173
 O5   C5 #5      C4     6    1    1    0     109.309      1.176      0.015      0.018      0.417
 C4   C5 #5      H5     1    1    5    0     110.644      0.095      0.029      0.002      0.227
 H5   C5 #5      C4     5    1    1    0     110.644      0.095      0.006      0.000      0.070
 C6   C5 #5      O5     1    1    6    0     107.357     -0.776      0.029     -0.010      0.173
 O5   C5 #5      C6     6    1    1    0     107.357     -0.776      0.015     -0.012      0.417
 C6   C5 #5      H5     1    1    5    0     107.836     -2.713      0.029     -0.045      0.227
 H5   C5 #5      C6     5    1    1    0     107.836     -2.713      0.006     -0.003      0.070
 O5   C5 #5      H5     6    1    5    0     108.553     -0.024      0.015      0.000      0.436
 H5   C5 #5      O5     5    1    6    0     108.553     -0.024      0.006      0.000      0.013
 C5   C6 #6      O6     1    1    6    0     107.552     -0.581      0.029     -0.007      0.173
 O6   C6 #6      C5     6    1    1    0     107.552     -0.581      0.012     -0.007      0.417
 C5   C6 #6      H61    1    1    5    0     110.129     -0.420      0.029     -0.007      0.227
 H61  C6 #6      C5     5    1    1    0     110.129     -0.420      0.002      0.000      0.070
 C5   C6 #6      H62    1    1    5    0     109.406     -1.143      0.029     -0.019      0.227
 H62  C6 #6      C5     5    1    1    0     109.406     -1.143      0.004     -0.001      0.070
 O6   C6 #6      H61    6    1    5    0     109.074      0.497      0.012      0.007      0.436
 H61  C6 #6      O6     5    1    6    0     109.074      0.497      0.002      0.000      0.013
 O6   C6 #6      H62    6    1    5    0     109.776      1.199      0.012      0.016      0.436
 H62  C6 #6      O6     5    1    6    0     109.776      1.199      0.004      0.000      0.013
 H61  C6 #6      H62    5    1    5    0     110.842      2.006      0.002      0.001      0.115
 H62  C6 #6      H61    5    1    5    0     110.842      2.006      0.004      0.002      0.115
 O1   C7 #7      H71    6    1    5    0     108.197     -0.380      0.004     -0.002      0.436
 H71  C7 #7      O1     5    1    6    0     108.197     -0.380      0.000      0.000      0.013
 O1   C7 #7      H72    6    1    5    0     110.580      2.003      0.004      0.009      0.436
 H72  C7 #7      O1     5    1    6    0     110.580      2.003      0.001      0.000      0.013
 O1   C7 #7      H73    6    1    5    0     110.853      2.276      0.004      0.010      0.436
 H73  C7 #7      O1     5    1    6    0     110.853      2.276      0.001      0.000      0.013
 H71  C7 #7      H72    5    1    5    0     108.519     -0.317      0.000      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     108.519     -0.317      0.001      0.000      0.115
 H71  C7 #7      H73    5    1    5    0     108.396     -0.440      0.000      0.000      0.115
 H73  C7 #7      H71    5    1    5    0     108.396     -0.440      0.001      0.000      0.115
 H72  C7 #7      H73    5    1    5    0     110.215      1.379      0.001      0.000      0.115
 H73  C7 #7      H72    5    1    5    0     110.215      1.379      0.001      0.000      0.115
 C1   O1 #8      C7     1    6    1    0     112.638      5.712      0.006      0.028      0.309
 C7   O1 #8      C1     1    6    1    0     112.638      5.712      0.004      0.018      0.309
 C2   O2 #9      N2     1    6   45    0     114.289      8.414      0.013      0.084      0.300
 N2   O2 #9      C2    45    6    1    0     114.289      8.414      0.013      0.085      0.300
 C3   O3 #12     N3     1    6   45    0     114.817      8.942      0.020      0.136      0.300
 N3   O3 #12     C3    45    6    1    0     114.817      8.942      0.014      0.093      0.300
 C4   O4 #15     N4     1    6   45    0     114.690      8.815      0.014      0.093      0.300
 N4   O4 #15     C4    45    6    1    0     114.690      8.815      0.013      0.089      0.300
 C1   O5 #18     C5     1    6    1    0     113.337      6.411      0.007      0.032      0.309
 C5   O5 #18     C1     1    6    1    0     113.337      6.411      0.015      0.073      0.309
 C6   O6 #19     N6     1    6   45    0     112.597      6.722      0.012      0.062      0.300
 N6   O6 #19     C6    45    6    1    0     112.597      6.722      0.011      0.054      0.300
 O2   N2 #22     O21    6   45   32    0     112.401      0.719      0.013      0.007      0.300
 O21  N2 #22     O2    32   45    6    0     112.401      0.719     -0.005     -0.002      0.300
 O2   N2 #22     O22    6   45   32    0     117.413      5.731      0.013      0.058      0.300
 O22  N2 #22     O2    32   45    6    0     117.413      5.731     -0.003     -0.015      0.300
 O21  N2 #22     O22   32   45   32    0     130.075      2.039     -0.005     -0.007      0.300
 O22  N2 #22     O21   32   45   32    0     130.075      2.039     -0.003     -0.005      0.300
 O3   N3 #23     O31    6   45   32    0     117.207      5.525      0.014      0.058      0.300
 O31  N3 #23     O3    32   45    6    0     117.207      5.525     -0.004     -0.015      0.300
 O3   N3 #23     O32    6   45   32    0     112.521      0.839      0.014      0.009      0.300
 O32  N3 #23     O3    32   45    6    0     112.521      0.839     -0.006     -0.004      0.300
 O31  N3 #23     O32   32   45   32    0     130.272      2.236     -0.004     -0.006      0.300
 O32  N3 #23     O31   32   45   32    0     130.272      2.236     -0.006     -0.010      0.300
 O4   N4 #24     O41    6   45   32    0     116.933      5.251      0.013      0.053      0.300
 O41  N4 #24     O4    32   45    6    0     116.933      5.251     -0.004     -0.016      0.300
 O4   N4 #24     O42    6   45   32    0     112.531      0.849      0.013      0.009      0.300
 O42  N4 #24     O4    32   45    6    0     112.531      0.849     -0.006     -0.004      0.300
 O41  N4 #24     O42   32   45   32    0     130.472      2.436     -0.004     -0.007      0.300
 O42  N4 #24     O41   32   45   32    0     130.472      2.436     -0.006     -0.012      0.300
 O6   N6 #25     O61    6   45   32    0     112.709      1.027      0.011      0.008      0.300
 O61  N6 #25     O6    32   45    6    0     112.709      1.027     -0.004     -0.003      0.300
 O6   N6 #25     O62    6   45   32    0     117.104      5.422      0.011      0.044      0.300
 O62  N6 #25     O6    32   45    6    0     117.104      5.422     -0.002     -0.007      0.300
 O61  N6 #25     O62   32   45   32    0     130.176      2.140     -0.004     -0.007      0.300
 O62  N6 #25     O61   32   45   32    0     130.176      2.140     -0.002     -0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0747


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   N2   O21  O22 #11        6 45 32 32         3.046       0.031      0.150
 O2   N2   O22  O21 #10        6 45 32 32        -3.173       0.033      0.150
 O21  N2   O22  O2 #9         32 45 32  6         3.681       0.045      0.150
 O3   N3   O31  O32 #14        6 45 32 32         0.000       0.000      0.150
 O3   N3   O32  O31 #13        6 45 32 32         0.000       0.000      0.150
 O31  N3   O32  O3 #12        32 45 32  6         0.000       0.000      0.150
 O4   N4   O41  O42 #17        6 45 32 32        -2.390       0.019      0.150
 O4   N4   O42  O41 #16        6 45 32 32         2.307       0.018      0.150
 O41  N4   O42  O4 #15        32 45 32  6        -2.802       0.026      0.150
 O6   N6   O61  O62 #21        6 45 32 32        -0.938       0.003      0.150
 O6   N6   O62  O61 #20        6 45 32 32         0.972       0.003      0.150
 O61  N6   O62  O6 #19        32 45 32  6        -1.132       0.004      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1805


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1   1   1   1     0     -52.700     0.526   0.103   0.681   0.332
 C1   C2 #2      C3 #3      O3        1   1   1   6     0    -169.622     0.086  -0.688   1.757   0.477
 C1   C2 #2      C3 #3      H3        1   1   1   5     0      66.553    -0.076   0.639  -0.630   0.264
 C1   C2 #2      O2 #9      N2        1   1   6  45     0      95.033     0.126   0.000   0.000   0.200
 C1   O1 #8      C7 #7      H71       1   6   1   5     0    -177.759     0.003   0.571   0.319   0.570
 C1   O1 #8      C7 #7      H72       1   6   1   5     0     -59.038     0.667   0.571   0.319   0.570
 C1   O1 #8      C7 #7      H73       1   6   1   5     0      63.510     0.673   0.571   0.319   0.570
 C1   O5 #18     C5 #5      C4        1   6   1   1     0      63.877     0.126  -0.681   0.755   0.755
 C1   O5 #18     C5 #5      C6        1   6   1   1     0    -173.218     0.032  -0.681   0.755   0.755
 C1   O5 #18     C5 #5      H5        1   6   1   5     0     -56.897     0.669   0.571   0.319   0.570
 C2   C1 #1      O1 #8      C7        1   1   6   1     0     173.898     0.026  -0.681   0.755   0.755
 C2   C1 #1      O5 #18     C5        1   1   6   1     0     -63.237     0.113  -0.681   0.755   0.755
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      53.559     0.532   0.103   0.681   0.332
 C2   C3 #3      C4 #4      O4        1   1   1   6     0     172.379     0.047  -0.688   1.757   0.477
 C2   C3 #3      C4 #4      H4        1   1   1   5     0     -65.647    -0.066   0.639  -0.630   0.264
 C2   C3 #3      O3 #12     N3        1   1   6  45     0     -98.408     0.143   0.000   0.000   0.200
 C2   O2 #9      N2 #22     O21       1   6  45  32     0    -166.967     0.316   0.000   6.208   0.000
 C2   O2 #9      N2 #22     O22       1   6  45  32     0      16.465     0.499   0.000   6.208   0.000
 C3   C2 #2      C1 #1      O1        1   1   1   6     0     175.841     0.014  -0.688   1.757   0.477
 C3   C2 #2      C1 #1      O5        1   1   1   6     0      55.860     0.672  -0.688   1.757   0.477
 C3   C2 #2      C1 #1      H1        1   1   1   5     0     -65.881    -0.069   0.639  -0.630   0.264
 C3   C2 #2      O2 #9      N2        1   1   6  45     0    -146.462     0.118   0.000   0.000   0.200
 C3   C4 #4      C5 #5      C6        1   1   1   1     0    -176.574     0.005   0.103   0.681   0.332
 C3   C4 #4      C5 #5      O5        1   1   1   6     0     -57.095     0.710  -0.688   1.757   0.477
 C3   C4 #4      C5 #5      H5        1   1   1   5     0      62.396    -0.026   0.639  -0.630   0.264
 C3   C4 #4      O4 #15     N4        1   1   6  45     0     133.514     0.176   0.000   0.000   0.200
 C3   O3 #12     N3 #23     O31       1   6  45  32     0       1.104     0.002   0.000   6.208   0.000
 C3   O3 #12     N3 #23     O32       1   6  45  32     0    -178.929     0.002   0.000   6.208   0.000
 C4   C3 #3      C2 #2      O2        1   1   1   6     0    -170.788     0.068  -0.688   1.757   0.477
 C4   C3 #3      C2 #2      H2        1   1   1   5     0      66.943    -0.080   0.639  -0.630   0.264
 C4   C3 #3      O3 #12     N3        1   1   6  45     0     141.726     0.142   0.000   0.000   0.200
 C4   C5 #5      C6 #6      O6        1   1   1   6     0    -174.630     0.023  -0.688   1.757   0.477
 C4   C5 #5      C6 #6      H61       1   1   1   5     0     -55.881     0.070   0.639  -0.630   0.264
 C4   C5 #5      C6 #6      H62       1   1   1   5     0      66.183    -0.072   0.639  -0.630   0.264
 C4   O4 #15     N4 #24     O41       1   6  45  32     0      10.239     0.196   0.000   6.208   0.000
 C4   O4 #15     N4 #24     O42       1   6  45  32     0    -172.349     0.110   0.000   6.208   0.000
 C5   C4 #4      C3 #3      O3        1   1   1   6     0     172.198     0.049  -0.688   1.757   0.477
 C5   C4 #4      C3 #3      H3        1   1   1   5     0     -67.645    -0.087   0.639  -0.630   0.264
 C5   C4 #4      O4 #15     N4        1   1   6  45     0    -108.447     0.182   0.000   0.000   0.200
 C5   C6 #6      O6 #19     N6        1   1   6  45     0    -177.119     0.001   0.000   0.000   0.200
 C5   O5 #18     C1 #1      O1        1   6   1   6     0     177.970     0.001   0.229  -0.710   0.722
 C5   O5 #18     C1 #1      H1        1   6   1   5     0      58.509     0.667   0.571   0.319   0.570
 C6   C5 #5      C4 #4      O4        1   1   1   6     0      67.031     1.027  -0.688   1.757   0.477
 C6   C5 #5      C4 #4      H4        1   1   1   5     0     -59.804     0.010   0.639  -0.630   0.264
 C6   O6 #19     N6 #25     O61       1   6  45  32     0     178.499     0.004   0.000   6.208   0.000
 C6   O6 #19     N6 #25     O62       1   6  45  32     0      -2.554     0.012   0.000   6.208   0.000
 C7   O1 #8      C1 #1      O5        1   6   1   6     0     -66.080    -0.414   0.229  -0.710   0.722
 C7   O1 #8      C1 #1      H1        1   6   1   5     0      54.472     0.675   0.571   0.319   0.570
 O1   C1 #1      C2 #2      O2        6   1   1   6     0     -66.293     1.483   0.408   1.397   0.961
 O1   C1 #1      C2 #2      H2        6   1   1   5     0      58.304     0.278  -0.654   1.072   0.279
 O2   C2 #2      C1 #1      O5        6   1   1   6     0     173.726     0.044   0.408   1.397   0.961
 O2   C2 #2      C1 #1      H1        6   1   1   5     0      51.985     0.149  -0.654   1.072   0.279
 O2   C2 #2      C3 #3      O3        6   1   1   6     0      72.290     1.630   0.408   1.397   0.961
 O2   C2 #2      C3 #3      H3        6   1   1   5     0     -51.535     0.140  -0.654   1.072   0.279
 O3   C3 #3      C2 #2      H2        6   1   1   5     0     -49.979     0.110  -0.654   1.072   0.279
 O3   C3 #3      C4 #4      O4        6   1   1   6     0     -68.981     1.547   0.408   1.397   0.961
 O3   C3 #3      C4 #4      H4        6   1   1   5     0      52.992     0.169  -0.654   1.072   0.279
 O4   C4 #4      C3 #3      H3        6   1   1   5     0      51.176     0.133  -0.654   1.072   0.279
 O4   C4 #4      C5 #5      O5        6   1   1   6     0    -173.490     0.047   0.408   1.397   0.961
 O4   C4 #4      C5 #5      H5        6   1   1   5     0     -53.998     0.189  -0.654   1.072   0.279
 O5   C1 #1      C2 #2      H2        6   1   1   5     0     -61.677     0.349  -0.654   1.072   0.279
 O5   C5 #5      C4 #4      H4        6   1   1   5     0      59.675     0.307  -0.654   1.072   0.279
 O5   C5 #5      C6 #6      O6        6   1   1   6     0      64.772     1.449   0.408   1.397   0.961
 O5   C5 #5      C6 #6      H61       6   1   1   5     0    -176.479     0.006  -0.654   1.072   0.279
 O5   C5 #5      C6 #6      H62       6   1   1   5     0     -54.415     0.198  -0.654   1.072   0.279
 O6   C6 #6      C5 #5      H5        6   1   1   5     0     -52.021     0.150  -0.654   1.072   0.279
 N2   O2 #9      C2 #2      H2       45   6   1   5     0     -27.969    -0.096   0.000   0.000  -0.174
 N3   O3 #12     C3 #3      H3       45   6   1   5     0      24.617    -0.111   0.000   0.000  -0.174
 N4   O4 #15     C4 #4      H4       45   6   1   5     0      16.379    -0.144   0.000   0.000  -0.174
 N6   O6 #19     C6 #6      H61      45   6   1   5     0      63.457    -0.001   0.000   0.000  -0.174
 N6   O6 #19     C6 #6      H62      45   6   1   5     0     -58.169     0.000   0.000   0.000  -0.174
 H1   C1 #1      C2 #2      H2        5   1   1   5     0     176.582    -0.002   0.284  -1.386   0.314
 H2   C2 #2      C3 #3      H3        5   1   1   5     0    -173.804    -0.007   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H4        5   1   1   5     0     173.150    -0.009   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H5        5   1   1   5     0     179.166     0.000   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H61       5   1   1   5     0      66.728    -0.962   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H62       5   1   1   5     0    -171.208    -0.014   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    15.6600


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -80.993    39.197    86.847   -47.649  -124.344     4.153

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.902    1.322    2.299   -0.977   13.229  3.938  0.068 
 C5 #5      C2 #2       2.907    1.291    2.256   -0.966    6.602  3.938  0.068 
 C6 #6      C1 #1       3.702   -0.055    0.148   -0.203   10.409  3.938  0.068 
 C6 #6      C2 #2       4.325   -0.053    0.020   -0.073    5.950  3.938  0.068 
 C6 #6      C3 #3       3.905   -0.068    0.076   -0.143    4.938  3.938  0.068 
 C7 #7      C2 #2       3.698   -0.055    0.150   -0.204    5.209  3.938  0.068 
 C7 #7      C5 #5       4.151   -0.062    0.034   -0.096    6.197  3.938  0.068 
 O1 #8      C3 #3       3.749   -0.068    0.073   -0.141  -10.279  3.771  0.068 
 O1 #8      C4 #4       4.193   -0.051    0.017   -0.068  -12.272  3.771  0.068 
 O1 #8      C5 #5       3.631   -0.064    0.110   -0.174  -10.610  3.771  0.068 
 O2 #9      C4 #4       3.777   -0.068    0.067   -0.134   -4.938  3.771  0.068 
 O2 #9      C5 #5       4.155   -0.053    0.019   -0.072   -5.992  3.771  0.068 
 O2 #9      C7 #7       4.107   -0.055    0.022   -0.078   -6.061  3.771  0.068 
 O2 #9      O1 #8       2.852    0.440    1.081   -0.642   13.026  3.558  0.076 
 O21 #10    C1 #1       4.136   -0.056    0.023   -0.078  -23.100  3.795  0.069 
 O21 #10    C2 #2       3.464   -0.034    0.216   -0.250  -10.318  3.795  0.069 
 O21 #10    O1 #8       3.837   -0.066    0.032   -0.098   24.876  3.590  0.076 
 O22 #11    C1 #1       3.448   -0.029    0.228   -0.258  -27.641  3.795  0.069 
 O22 #11    C2 #2       2.604    3.018    4.587   -1.569  -13.665  3.795  0.069 
 O22 #11    C3 #3       3.918   -0.066    0.046   -0.112  -12.186  3.795  0.069 
 O22 #11    C7 #7       4.390   -0.043    0.010   -0.053  -10.890  3.795  0.069 
 O22 #11    O1 #8       3.071    0.096    0.516   -0.420   30.979  3.590  0.076 
 O3 #12     C1 #1       3.766   -0.068    0.069   -0.137   -9.904  3.771  0.068 
 O3 #12     C5 #5       3.742   -0.068    0.075   -0.143   -4.984  3.771  0.068 
 O3 #12     O2 #9       2.935    0.252    0.785   -0.532    6.127  3.558  0.076 
 O3 #12     O22 #11     4.041   -0.054    0.016   -0.070   11.440  3.590  0.076 
 O31 #13    C2 #2       3.358    0.008    0.315   -0.306  -14.187  3.795  0.069 
 O31 #13    C3 #3       2.592    3.155    4.768   -1.613  -13.723  3.795  0.069 
 O31 #13    C4 #4       3.939   -0.065    0.043   -0.108  -12.121  3.795  0.069 
 O31 #13    O2 #9       2.939    0.294    0.852   -0.558   15.654  3.590  0.076 
 O32 #14    C2 #2       4.290   -0.048    0.014   -0.062  -11.141  3.795  0.069 
 O32 #14    C3 #3       3.486   -0.040    0.200   -0.240  -10.254  3.795  0.069 
 O32 #14    O2 #9       4.160   -0.047    0.011   -0.058   11.115  3.590  0.076 
 O4 #15     C1 #1       4.158   -0.052    0.019   -0.071  -11.975  3.771  0.068 
 O4 #15     C2 #2       3.758   -0.068    0.071   -0.139   -4.963  3.771  0.068 
 O4 #15     C6 #6       3.042    0.348    0.896   -0.548   -6.112  3.771  0.068 
 O4 #15     O3 #12      2.824    0.519    1.202   -0.683    6.364  3.558  0.076 
 O4 #15     O31 #13     4.029   -0.054    0.017   -0.071   11.473  3.590  0.076 
 O41 #16    C3 #3       3.900   -0.067    0.049   -0.115  -12.241  3.795  0.069 
 O41 #16    C4 #4       2.589    3.196    4.822   -1.626  -13.740  3.795  0.069 
 O41 #16    C5 #5       3.455   -0.031    0.223   -0.254  -13.794  3.795  0.069 
 O41 #16    C6 #6       3.231    0.102    0.495   -0.393  -14.736  3.795  0.069 
 O41 #16    O3 #12      3.942   -0.060    0.023   -0.082   11.722  3.590  0.076 
 O42 #17    C4 #4       3.475   -0.037    0.208   -0.245  -10.287  3.795  0.069 
 O5 #18     C3 #3       2.853    0.939    1.766   -0.826  -13.450  3.771  0.068 
 O5 #18     C7 #7       2.851    0.949    1.779   -0.831  -13.460  3.771  0.068 
 O5 #18     O2 #9       3.662   -0.074    0.053   -0.126   10.183  3.558  0.076 
 O5 #18     O3 #12      4.106   -0.048    0.012   -0.060   12.126  3.558  0.076 
 O5 #18     O4 #15      3.677   -0.073    0.050   -0.123   10.140  3.558  0.076 
 O6 #19     C1 #1       4.063   -0.057    0.026   -0.083  -12.251  3.771  0.068 
 O6 #19     C4 #4       3.782   -0.068    0.065   -0.133   -4.932  3.771  0.068 
 O6 #19     O5 #18      2.807    0.572    1.282   -0.710   13.229  3.558  0.076 
 O61 #20    C6 #6       3.459   -0.033    0.220   -0.252  -10.333  3.795  0.069 
 O62 #21    C5 #5       4.057   -0.060    0.029   -0.089  -11.771  3.795  0.069 
 O62 #21    C6 #6       2.536    3.934    5.789   -1.856  -14.024  3.795  0.069 
 N2 #22     C1 #1       3.226    0.335    0.885   -0.550   43.895  3.984  0.070 
 N2 #22     C3 #3       3.631   -0.033    0.223   -0.256   19.533  3.984  0.070 
 N2 #22     C7 #7       4.297   -0.059    0.026   -0.085   22.051  3.984  0.070 
 N2 #22     O1 #8       3.036    0.472    1.090   -0.618  -62.132  3.827  0.069 
 N2 #22     O3 #12      3.888   -0.068    0.056   -0.124  -23.561  3.827  0.069 
 N2 #22     O31 #13     4.018   -0.065    0.040   -0.106  -43.766  3.850  0.070 
 N3 #23     C2 #2       3.280    0.241    0.735   -0.494   21.589  3.984  0.070 
 N3 #23     C4 #4       3.598   -0.022    0.249   -0.271   19.707  3.984  0.070 
 N3 #23     O2 #9       3.180    0.195    0.653   -0.458  -28.728  3.827  0.069 
 N3 #23     O4 #15      3.715   -0.067    0.100   -0.167  -24.642  3.827  0.069 
 N3 #23     N2 #22      4.098   -0.071    0.058   -0.129   85.105  4.028  0.072 
 N4 #24     C3 #3       3.541    0.001    0.302   -0.301   20.021  3.984  0.070 
 N4 #24     C5 #5       3.383    0.113    0.517   -0.405   20.944  3.984  0.070 
 N4 #24     C6 #6       3.439    0.063    0.427   -0.364   27.476  3.984  0.070 
 N4 #24     O3 #12      3.596   -0.055    0.151   -0.207  -25.451  3.827  0.069 
 N4 #24     N3 #23      4.535   -0.051    0.015   -0.066   76.989  4.028  0.072 
 N6 #25     C5 #5       3.690   -0.047    0.183   -0.230   19.223  3.984  0.070 
 N6 #25     O5 #18      4.081   -0.060    0.030   -0.090  -46.407  3.827  0.069 
 H1 #26     C3 #3       2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H1 #26     C4 #4       3.308   -0.017    0.081   -0.097    0.000  3.599  0.028 
 H1 #26     C5 #5       2.646    0.563    0.974   -0.411    0.000  3.599  0.028 
 H1 #26     C7 #7       2.568    0.801    1.298   -0.497    0.000  3.599  0.028 
 H1 #26     O2 #9       2.612    0.282    0.619   -0.337    0.000  3.325  0.035 
 H1 #26     N2 #22      3.614   -0.028    0.033   -0.061    0.000  3.667  0.028 
 H2 #27     C4 #4       2.799    0.263    0.549   -0.287    0.000  3.599  0.028 
 H2 #27     C5 #5       3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H2 #27     O1 #8       2.648    0.226    0.536   -0.309    0.000  3.325  0.035 
 H2 #27     O22 #11     2.194    2.497    3.584   -1.087    0.000  3.368  0.034 
 H2 #27     O3 #12      2.561    0.382    0.765   -0.384    0.000  3.325  0.035 
 H2 #27     O5 #18      2.711    0.147    0.413   -0.266    0.000  3.325  0.035 
 H2 #27     N2 #22      2.523    1.179    1.799   -0.620    0.000  3.667  0.028 
 H2 #27     N3 #23      3.611   -0.028    0.034   -0.061    0.000  3.667  0.028 
 H2 #27     H1 #26      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H3 #28     C1 #1       2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H3 #28     C5 #5       2.774    0.300    0.603   -0.303    0.000  3.599  0.028 
 H3 #28     O2 #9       2.609    0.288    0.628   -0.340    0.000  3.325  0.035 
 H3 #28     O31 #13     2.196    2.475    3.556   -1.081    0.000  3.368  0.034 
 H3 #28     O4 #15      2.524    0.467    0.887   -0.421    0.000  3.325  0.035 
 H3 #28     O5 #18      3.291   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H3 #28     N3 #23      2.508    1.250    1.892   -0.642    0.000  3.667  0.028 
 H3 #28     N4 #24      3.873   -0.025    0.014   -0.039    0.000  3.667  0.028 
 H3 #28     H1 #26      2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H3 #28     H2 #27      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H4 #29     C1 #1       3.290   -0.014    0.086   -0.101    0.000  3.599  0.028 
 H4 #29     C2 #2       2.782    0.288    0.585   -0.298    0.000  3.599  0.028 
 H4 #29     C6 #6       2.820    0.234    0.507   -0.273    0.000  3.599  0.028 
 H4 #29     O3 #12      2.528    0.458    0.875   -0.417    0.000  3.325  0.035 
 H4 #29     O41 #16     2.200    2.436    3.505   -1.069    0.000  3.368  0.034 
 H4 #29     O42 #17     3.700   -0.027    0.010   -0.037    0.000  3.368  0.034 
 H4 #29     O5 #18      2.686    0.176    0.458   -0.282    0.000  3.325  0.035 
 H4 #29     N3 #23      3.913   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H4 #29     N4 #24      2.508    1.254    1.897   -0.643    0.000  3.667  0.028 
 H4 #29     H2 #27      2.589    0.012    0.118   -0.106    0.000  2.970  0.022 
 H4 #29     H3 #28      3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H5 #30     C1 #1       2.610    0.664    1.112   -0.448    0.000  3.599  0.028 
 H5 #30     C2 #2       3.272   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H5 #30     C3 #3       2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H5 #30     O4 #15      2.663    0.205    0.504   -0.298    0.000  3.325  0.035 
 H5 #30     O6 #19      2.552    0.401    0.794   -0.393    0.000  3.325  0.035 
 H5 #30     N4 #24      3.819   -0.026    0.016   -0.042    0.000  3.667  0.028 
 H5 #30     N6 #25      3.910   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H5 #30     H1 #26      2.388    0.117    0.295   -0.178    0.000  2.970  0.022 
 H5 #30     H3 #28      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H5 #30     H4 #29      3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H61 #31    C4 #4       2.784    0.285    0.581   -0.297    0.000  3.599  0.028 
 H61 #31    O4 #15      2.710    0.149    0.415   -0.266    0.000  3.325  0.035 
 H61 #31    O41 #16     2.829    0.075    0.289   -0.214    0.000  3.368  0.034 
 H61 #31    O42 #17     3.636   -0.029    0.013   -0.042    0.000  3.368  0.034 
 H61 #31    O5 #18      3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H61 #31    O62 #21     2.511    0.579    1.040   -0.461    0.000  3.368  0.034 
 H61 #31    N4 #24      2.856    0.254    0.534   -0.280    0.000  3.667  0.028 
 H61 #31    N6 #25      2.647    0.694    1.151   -0.456    0.000  3.667  0.028 
 H61 #31    H4 #29      3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H61 #31    H5 #30      2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H62 #32    C4 #4       2.855    0.192    0.444   -0.252    0.000  3.599  0.028 
 H62 #32    O4 #15      3.523   -0.032    0.017   -0.048    0.000  3.325  0.035 
 H62 #32    O41 #16     3.052   -0.013    0.118   -0.131    0.000  3.368  0.034 
 H62 #32    O5 #18      2.592    0.319    0.674   -0.355    0.000  3.325  0.035 
 H62 #32    O62 #21     2.480    0.678    1.178   -0.499    0.000  3.368  0.034 
 H62 #32    N4 #24      3.639   -0.028    0.031   -0.058    0.000  3.667  0.028 
 H62 #32    N6 #25      2.617    0.791    1.282   -0.491    0.000  3.667  0.028 
 H62 #32    H4 #29      2.673   -0.006    0.080   -0.086    0.000  2.970  0.022 
 H62 #32    H5 #30      3.052   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H71 #33    C1 #1       3.299   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H72 #34    C1 #1       2.634    0.596    1.019   -0.423    0.000  3.599  0.028 
 H72 #34    O5 #18      3.267   -0.035    0.044   -0.079    0.000  3.325  0.035 
 H72 #34    H1 #26      2.350    0.154    0.351   -0.197    0.000  2.970  0.022 
 H73 #35    C1 #1       2.673    0.497    0.882   -0.385    0.000  3.599  0.028 
 H73 #35    C5 #5       3.836   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H73 #35    O5 #18      2.565    0.373    0.753   -0.380    0.000  3.325  0.035 
 H73 #35    H1 #26      2.974   -0.022    0.021   -0.043    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CILDOQ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    O1 #2         6    O2 #3         7    O3 #4         6
 O4 #5         7    N1 #6        10    N2 #7         9    N3 #8        10
 C1 #9         3    C2 #10        3    C3 #11        3    C4 #12        1
 C5 #13        1    C6 #14        3    H1 #15       28    H2 #16       28
 H3 #17       28    H4 #18       24    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    O1 #2       OC=O   O2 #3       O=CO   O3 #4       OC=O
 O4 #5       O=CO   N1 #6       NC=S   N2 #7       N=C    N3 #8       NC=S
 C1 #9       C=SN   C2 #10      C=N    C3 #11      COO    C4 #12      CR  
 C5 #13      CR     C6 #14      COO    H1 #15      HNCS   H2 #16      HNCS
 H3 #17      HNCS   H4 #18      HOCO   H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    O1 #2     -0.650    O2 #3     -0.570    O3 #4     -0.650
 O4 #5     -0.570    N1 #6     -0.368    N2 #7     -0.512    N3 #8     -0.800
 C1 #9      0.500    C2 #10     0.389    C3 #11     0.720    C4 #12     0.061
 C5 #13     0.061    C6 #14     0.659    H1 #15     0.370    H2 #16     0.370
 H3 #17     0.370    H4 #18     0.500    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -33.26989
 
 Bond Stretching          1.30046
 Angle Bending            9.58703
 Out-of-Plane Bending    -0.67929
 Stretch-Bend             0.48465
 Bond Torsion
     Rotatable Bonds      5.87473
     Ring Bonds           0.00000
     Total Torsion        5.87473
 Nonbonded
     vdW Repulsion       30.83613
     vdW Attraction     -18.15533
     Net vdW             12.68080
 Electrostatic          -62.51827
 
     RMS gradient =  3.86E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #9         16    3     0      1.658    1.665   -0.007     0.019     4.735
 O1 #2      C3 #11         6    3     0      1.344    1.355   -0.011     0.054     5.801
 O1 #2      H4 #18         6   24     0      0.985    0.981    0.004     0.007     7.403
 O2 #3      C3 #11         7    3     0      1.214    1.222   -0.008     0.068    12.950
 O3 #4      C6 #14         6    3     0      1.345    1.355   -0.010     0.040     5.801
 O3 #4      H9 #23         6   24     0      0.981    0.981    0.000     0.000     7.403
 O4 #5      C6 #14         7    3     0      1.218    1.222   -0.004     0.012    12.950
 N1 #6      N2 #7         10    9     0      1.365    1.347    0.018     0.104     4.480
 N1 #6      C1 #9         10    3     0      1.367    1.369   -0.002     0.002     5.829
 N1 #6      H1 #15        10   28     0      1.016    1.015    0.001     0.000     6.663
 N2 #7      C2 #10         9    3     0      1.305    1.290    0.015     0.168    10.077
 N3 #8      C1 #9         10    3     0      1.354    1.369   -0.015     0.103     5.829
 N3 #8      H2 #16        10   28     0      1.010    1.015   -0.005     0.011     6.663
 N3 #8      H3 #17        10   28     0      1.012    1.015   -0.003     0.005     6.663
 C2 #10     C3 #11         3    3     1      1.532    1.489    0.043     0.533     4.418
 C2 #10     C4 #12         3    1     0      1.507    1.492    0.015     0.067     4.190
 C4 #12     C5 #13         1    1     0      1.523    1.508    0.015     0.070     4.258
 C4 #12     H5 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #12     H6 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #13     C6 #14         1    3     0      1.502    1.492    0.010     0.028     4.190
 C5 #13     H7 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #13     H8 #22         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.3005


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   O1 #2      H4     3    6   24    0     108.986    111.948     -2.962      0.114      0.583
 C6   O3 #4      H9     3    6   24    0     104.687    111.948     -7.261      0.708      0.583
 N2   N1 #6      C1     9   10    3    0     121.646    116.443      5.203      0.671      1.174
 N2   N1 #6      H1     9   10   28    0     121.944    114.501      7.443      0.865      0.751
 C1   N1 #6      H1     3   10   28    0     116.355    120.277     -3.922      0.199      0.575
 N1   N2 #7      C2    10    9    3    0     118.394    109.548      8.846      2.197      1.365
 C1   N3 #8      H2     3   10   28    0     117.072    120.277     -3.205      0.132      0.575
 C1   N3 #8      H3     3   10   28    0     118.760    120.277     -1.517      0.029      0.575
 H2   N3 #8      H3    28   10   28    0     118.425    115.630      2.795      0.073      0.435
 S1   C1 #9      N1    16    3   10    0     121.885    123.150     -1.265      0.036      1.005
 S1   C1 #9      N3    16    3   10    0     121.816    123.150     -1.334      0.040      1.005
 N1   C1 #9      N3    10    3   10    0     116.297    114.923      1.374      0.066      1.612
 N2   C2 #10     C3     9    3    3    1     115.713    115.704      0.009      0.000      1.050
 N2   C2 #10     C4     9    3    1    0     127.939    119.788      8.151      1.343      0.978
 C3   C2 #10     C4     3    3    1    1     116.328    114.612      1.716      0.077      1.214
 O1   C3 #11     O2     6    3    7    0     126.064    124.425      1.639      0.067      1.155
 O1   C3 #11     C2     6    3    3    1     111.029    103.030      7.999      1.238      0.935
 O2   C3 #11     C2     7    3    3    1     122.906    117.024      5.882      0.668      0.919
 C2   C4 #12     C5     3    1    1    0     110.014    107.517      2.497      0.104      0.777
 C2   C4 #12     H5     3    1    5    0     109.977    108.385      1.592      0.036      0.650
 C2   C4 #12     H6     3    1    5    0     109.430    108.385      1.045      0.015      0.650
 C5   C4 #12     H5     1    1    5    0     111.567    110.549      1.018      0.014      0.636
 C5   C4 #12     H6     1    1    5    0     110.240    110.549     -0.309      0.001      0.636
 H5   C4 #12     H6     5    1    5    0     105.511    108.836     -3.325      0.128      0.516
 C4   C5 #13     C6     1    1    3    0     111.032    107.517      3.515      0.205      0.777
 C4   C5 #13     H7     1    1    5    0     110.631    110.549      0.082      0.000      0.636
 C4   C5 #13     H8     1    1    5    0     109.792    110.549     -0.757      0.008      0.636
 C6   C5 #13     H7     3    1    5    0     108.137    108.385     -0.248      0.001      0.650
 C6   C5 #13     H8     3    1    5    0     108.749    108.385      0.364      0.002      0.650
 H7   C5 #13     H8     5    1    5    0     108.430    108.836     -0.406      0.002      0.516
 O3   C6 #14     O4     6    3    7    0     121.039    124.425     -3.386      0.297      1.155
 O3   C6 #14     C5     6    3    1    0     112.041    109.716      2.325      0.122      1.043
 O4   C6 #14     C5     7    3    1    0     126.905    124.410      2.495      0.126      0.938

     TOTAL ANGLE STRAIN ENERGY =     9.5870


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   O1 #2      H4     3    6   24    0     108.986     -2.962     -0.011      0.018      0.215
 H4   O1 #2      C3    24    6    3    0     108.986     -2.962      0.004     -0.002      0.064
 C6   O3 #4      H9     3    6   24    0     104.687     -7.261     -0.010      0.038      0.215
 H9   O3 #4      C6    24    6    3    0     104.687     -7.261      0.000      0.000      0.064
 N2   N1 #6      C1     9   10    3    0     121.646      5.203      0.018      0.072      0.300
 C1   N1 #6      N2     3   10    9    0     121.646      5.203     -0.002     -0.008      0.300
 N2   N1 #6      H1     9   10   28    0     121.944      7.443      0.018      0.102      0.300
 H1   N1 #6      N2    28   10    9    0     121.944      7.443      0.001      0.001      0.100
 C1   N1 #6      H1     3   10   28    0     116.355     -3.922     -0.002      0.003      0.137
 H1   N1 #6      C1    28   10    3    0     116.355     -3.922      0.001     -0.001      0.066
 N1   N2 #7      C2    10    9    3    0     118.394      8.846      0.018      0.122      0.300
 C2   N2 #7      N1     3    9   10    0     118.394      8.846      0.015      0.103      0.300
 C1   N3 #8      H2     3   10   28    0     117.072     -3.205     -0.015      0.017      0.137
 H2   N3 #8      C1    28   10    3    0     117.072     -3.205     -0.005      0.003      0.066
 C1   N3 #8      H3     3   10   28    0     118.760     -1.517     -0.015      0.008      0.137
 H3   N3 #8      C1    28   10    3    0     118.760     -1.517     -0.003      0.001      0.066
 H2   N3 #8      H3    28   10   28    0     118.425      2.795     -0.005     -0.003      0.081
 H3   N3 #8      H2    28   10   28    0     118.425      2.795     -0.003     -0.002      0.081
 S1   C1 #9      N1    16    3   10    0     121.885     -1.265     -0.007      0.012      0.500
 N1   C1 #9      S1    10    3   16    0     121.885     -1.265     -0.002      0.002      0.300
 S1   C1 #9      N3    16    3   10    0     121.816     -1.334     -0.007      0.012      0.500
 N3   C1 #9      S1    10    3   16    0     121.816     -1.334     -0.015      0.015      0.300
 N1   C1 #9      N3    10    3   10    0     116.297      1.374     -0.002     -0.008      1.050
 N3   C1 #9      N1    10    3   10    0     116.297      1.374     -0.015     -0.056      1.050
 N2   C2 #10     C3     9    3    3    1     115.713      0.009      0.015      0.000      0.300
 C3   C2 #10     N2     3    3    9    1     115.713      0.009      0.043      0.000      0.300
 N2   C2 #10     C4     9    3    1    0     127.939      8.151      0.015      0.095      0.300
 C4   C2 #10     N2     1    3    9    0     127.939      8.151      0.015      0.093      0.300
 C3   C2 #10     C4     3    3    1    2     116.328      1.716      0.043      0.027      0.145
 C4   C2 #10     C3     1    3    3    2     116.328      1.716      0.015      0.020      0.303
 O1   C3 #11     O2     6    3    7    0     126.064      1.639     -0.011     -0.023      0.494
 O2   C3 #11     O1     7    3    6    0     126.064      1.639     -0.008     -0.020      0.578
 O1   C3 #11     C2     6    3    3    1     111.029      7.999     -0.011     -0.151      0.668
 C2   C3 #11     O1     3    3    6    1     111.029      7.999      0.043      0.057      0.066
 O2   C3 #11     C2     7    3    3    1     122.906      5.882     -0.008     -0.109      0.866
 C2   C3 #11     O2     3    3    7    1     122.906      5.882      0.043     -0.059     -0.093
 C2   C4 #12     C5     3    1    1    0     110.014      2.497      0.015      0.009      0.092
 C5   C4 #12     C2     1    1    3    0     110.014      2.497      0.015      0.020      0.211
 C2   C4 #12     H5     3    1    5    0     109.977      1.592      0.015      0.009      0.157
 H5   C4 #12     C2     5    1    3    0     109.977      1.592      0.002      0.001      0.115
 C2   C4 #12     H6     3    1    5    0     109.430      1.045      0.015      0.006      0.157
 H6   C4 #12     C2     5    1    3    0     109.430      1.045      0.003      0.001      0.115
 C5   C4 #12     H5     1    1    5    0     111.567      1.018      0.015      0.009      0.227
 H5   C4 #12     C5     5    1    1    0     111.567      1.018      0.002      0.000      0.070
 C5   C4 #12     H6     1    1    5    0     110.240     -0.309      0.015     -0.003      0.227
 H6   C4 #12     C5     5    1    1    0     110.240     -0.309      0.003      0.000      0.070
 H5   C4 #12     H6     5    1    5    0     105.511     -3.325      0.002     -0.001      0.115
 H6   C4 #12     H5     5    1    5    0     105.511     -3.325      0.003     -0.003      0.115
 C4   C5 #13     C6     1    1    3    0     111.032      3.515      0.015      0.029      0.211
 C6   C5 #13     C4     3    1    1    0     111.032      3.515      0.010      0.008      0.092
 C4   C5 #13     H7     1    1    5    0     110.631      0.082      0.015      0.001      0.227
 H7   C5 #13     C4     5    1    1    0     110.631      0.082      0.003      0.000      0.070
 C4   C5 #13     H8     1    1    5    0     109.792     -0.757      0.015     -0.007      0.227
 H8   C5 #13     C4     5    1    1    0     109.792     -0.757      0.003      0.000      0.070
 C6   C5 #13     H7     3    1    5    0     108.137     -0.248      0.010     -0.001      0.157
 H7   C5 #13     C6     5    1    3    0     108.137     -0.248      0.003      0.000      0.115
 C6   C5 #13     H8     3    1    5    0     108.749      0.364      0.010      0.001      0.157
 H8   C5 #13     C6     5    1    3    0     108.749      0.364      0.003      0.000      0.115
 H7   C5 #13     H8     5    1    5    0     108.430     -0.406      0.003      0.000      0.115
 H8   C5 #13     H7     5    1    5    0     108.430     -0.406      0.003      0.000      0.115
 O3   C6 #14     O4     6    3    7    0     121.039     -3.386     -0.010      0.041      0.494
 O4   C6 #14     O3     7    3    6    0     121.039     -3.386     -0.004      0.017      0.578
 O3   C6 #14     C5     6    3    1    0     112.041      2.325     -0.010     -0.041      0.732
 C5   C6 #14     O3     1    3    6    0     112.041      2.325      0.010      0.019      0.338
 O4   C6 #14     C5     7    3    1    0     126.905      2.495     -0.004     -0.019      0.856
 C5   C6 #14     O4     1    3    7    0     126.905      2.495      0.010      0.009      0.154

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4846


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   H1 #15         9 10  3 28        -2.394      -0.003     -0.020
 N2   N1   H1   C1 #9          9 10 28  3         2.402      -0.003     -0.020
 C1   N1   H1   N2 #7          3 10 28  9        -2.274      -0.002     -0.020
 C1   N3   H2   H3 #17         3 10 28 28        23.526      -0.231     -0.019
 C1   N3   H3   H2 #16         3 10 28 28       -23.919      -0.238     -0.019
 H2   N3   H3   C1 #9         28 10 28  3        23.838      -0.237     -0.019
 S1   C1   N1   N3 #8         16  3 10 10        -0.453       0.001      0.130
 S1   C1   N3   N1 #6         16  3 10 10         0.452       0.001      0.130
 N1   C1   N3   S1 #1         10  3 10 16        -0.429       0.001      0.130
 N2   C2   C3   C4 #12         9  3  3  1        -1.354       0.005      0.130
 N2   C2   C4   C3 #11         9  3  1  3         1.547       0.007      0.130
 C3   C2   C4   N2 #7          3  3  1  9        -1.361       0.005      0.130
 O1   C3   O2   C2 #10         6  3  7  3         0.095       0.000      0.127
 O1   C3   C2   O2 #3          6  3  3  7        -0.083       0.000      0.127
 O2   C3   C2   O1 #2          7  3  3  6         0.092       0.000      0.127
 O3   C6   O4   C5 #13         6  3  7  1        -1.248       0.005      0.141
 O3   C6   C5   O4 #5          6  3  1  7         1.154       0.004      0.141
 O4   C6   C5   O3 #4          7  3  1  6        -1.338       0.006      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6793


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #9      N1 #6      N2       16   3  10   9     0     177.619     0.010   0.000   6.000   0.000
 S1   C1 #9      N1 #6      H1       16   3  10  28     0       0.290     0.000   0.000   6.000   0.000
 S1   C1 #9      N3 #8      H2       16   3  10  28     0     162.288     0.555   0.000   6.000   0.000
 S1   C1 #9      N3 #8      H3       16   3  10  28     0       9.375     0.159   0.000   6.000   0.000
 O1   C3 #11     C2 #10     N2        6   3   3   9     1     -14.904     0.040   0.000   0.600   0.000
 O1   C3 #11     C2 #10     C4        6   3   3   1     1     166.607     0.008  -0.081  -0.125   0.132
 O2   C3 #11     O1 #2      H4        7   3   6  24     0    -178.107     0.007   1.662   6.152  -0.058
 O2   C3 #11     C2 #10     N2        7   3   3   9     1     165.195     0.039   0.000   0.600   0.000
 O2   C3 #11     C2 #10     C4        7   3   3   1     1     -13.294     1.109   1.053   1.327   0.000
 O3   C6 #14     C5 #13     C4        6   3   1   1     0     171.090     0.002  -0.117  -0.333   0.202
 O3   C6 #14     C5 #13     H7        6   3   1   5     0     -67.365    -0.519   0.000  -0.624   0.330
 O3   C6 #14     C5 #13     H8        6   3   1   5     0      50.185    -0.347   0.000  -0.624   0.330
 O4   C6 #14     O3 #4      H9        7   3   6  24     0       1.177     1.606   1.662   6.152  -0.058
 O4   C6 #14     C5 #13     C4        7   3   1   1     0     -10.353     1.124   0.825   0.139   0.325
 O4   C6 #14     C5 #13     H7        7   3   1   5     0     111.192    -0.721   0.659  -1.407   0.308
 O4   C6 #14     C5 #13     H8        7   3   1   5     0    -131.258    -0.401   0.659  -1.407   0.308
 N1   N2 #7      C2 #10     C3       10   9   3   3     0     179.760     0.000   0.000  16.000   0.000
 N1   N2 #7      C2 #10     C4       10   9   3   1     0      -1.957     0.019   0.000  16.000   0.000
 N1   C1 #9      N3 #8      H2       10   3  10  28     0     -18.216     1.361   0.000   3.495   1.291
 N1   C1 #9      N3 #8      H3       10   3  10  28     0    -171.130     0.151   0.000   3.495   1.291
 N2   N1 #6      C1 #9      N3        9  10   3  10     0      -1.877     0.006   0.000   6.000   0.000
 N2   C2 #10     C4 #12     C5        9   3   1   1     0     -86.603     0.522   0.000   0.400   0.300
 N2   C2 #10     C4 #12     H5        9   3   1   5     0      36.673     0.241   0.000   0.400   0.300
 N2   C2 #10     C4 #12     H6        9   3   1   5     0     152.137     0.221   0.000   0.400   0.300
 N3   C1 #9      N1 #6      H1       10   3  10  28     0    -179.205     0.001   0.000   3.495   1.291
 C1   N1 #6      N2 #7      C2        3  10   9   3     0     177.658     0.010   0.000   6.000   0.000
 C2   N2 #7      N1 #6      H1        3   9  10  28     0      -5.163     0.049   0.000   6.000   0.000
 C2   C3 #11     O1 #2      H4        3   3   6  24     2       1.995     1.761   1.663   4.073   0.094
 C2   C4 #12     C5 #13     C6        3   1   1   3     0     174.615    -0.022   0.443   0.000  -1.140
 C2   C4 #12     C5 #13     H7        3   1   1   5     0      54.540    -0.164  -0.256   0.058   0.000
 C2   C4 #12     C5 #13     H8        3   1   1   5     0     -65.097    -0.134  -0.256   0.058   0.000
 C3   C2 #10     C4 #12     C5        3   3   1   1     2      91.671     0.690   0.000   0.500   0.350
 C3   C2 #10     C4 #12     H5        3   3   1   5     2    -145.054     0.280   0.000   0.000   0.446
 C3   C2 #10     C4 #12     H6        3   3   1   5     2     -29.589     0.228   0.000   0.000   0.446
 C5   C6 #14     O3 #4      H9        1   3   6  24     0     179.830     0.000  -1.166   5.078  -0.545
 C6   C5 #13     C4 #12     H5        3   1   1   5     0      52.275    -0.170  -0.256   0.058   0.000
 C6   C5 #13     C4 #12     H6        3   1   1   5     0     -64.612    -0.136  -0.256   0.058   0.000
 H5   C4 #12     C5 #13     H7        5   1   1   5     0     -67.799    -0.980   0.284  -1.386   0.314
 H5   C4 #12     C5 #13     H8        5   1   1   5     0     172.564    -0.010   0.284  -1.386   0.314
 H6   C4 #12     C5 #13     H7        5   1   1   5     0     175.314    -0.004   0.284  -1.386   0.314
 H6   C4 #12     C5 #13     H8        5   1   1   5     0      55.677    -0.719   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.8747


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -43.963    12.681    30.836   -18.155   -62.518     5.875

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      O1 #2       3.957   -0.064    0.035   -0.099   19.824  3.742  0.071 
 N2 #7      S1 #1       3.919   -0.040    0.395   -0.435   12.210  4.330  0.114 
 N2 #7      O1 #2       2.601    2.329    3.702   -1.373   31.270  3.682  0.073 
 N2 #7      O2 #3       3.513   -0.067    0.118   -0.186   20.399  3.655  0.072 
 N3 #8      N2 #7       2.684    2.596    4.052   -1.456   37.318  3.841  0.072 
 C2 #10     S1 #1       4.939   -0.085    0.026   -0.110   -9.839  4.387  0.120 
 C2 #10     O4 #5       4.304   -0.044    0.012   -0.056  -16.912  3.776  0.066 
 C2 #10     N3 #8       3.987   -0.069    0.059   -0.128  -25.596  3.938  0.070 
 C2 #10     C1 #9       3.557   -0.006    0.278   -0.284   13.431  3.984  0.068 
 C3 #11     N1 #6       3.677   -0.053    0.165   -0.218  -17.704  3.938  0.070 
 C4 #12     S1 #1       5.273   -0.059    0.010   -0.069   -1.446  4.372  0.118 
 C4 #12     O1 #2       3.727   -0.068    0.079   -0.147   -2.615  3.771  0.068 
 C4 #12     O2 #3       2.891    0.699    1.413   -0.714   -2.944  3.747  0.067 
 C4 #12     O3 #4       3.688   -0.067    0.090   -0.157   -2.642  3.771  0.068 
 C4 #12     O4 #5       2.824    0.971    1.802   -0.831   -3.013  3.747  0.067 
 C4 #12     N1 #6       2.882    1.379    2.392   -1.013   -1.907  3.914  0.070 
 C4 #12     C1 #9       4.246   -0.058    0.028   -0.086    2.358  3.961  0.068 
 C5 #13     O2 #3       3.445   -0.039    0.191   -0.230   -3.303  3.747  0.067 
 C5 #13     N1 #6       3.492   -0.005    0.289   -0.294   -2.105  3.914  0.070 
 C5 #13     N2 #7       3.309    0.087    0.469   -0.382   -2.316  3.867  0.069 
 C5 #13     C3 #11      3.373    0.100    0.485   -0.385    3.195  3.961  0.068 
 C6 #14     N1 #6       4.556   -0.043    0.010   -0.053  -17.484  3.938  0.070 
 C6 #14     C2 #10      3.817   -0.063    0.117   -0.179   16.511  3.984  0.068 
 H1 #15     S1 #1       2.739   -0.023    0.060   -0.083  -12.556  2.912  0.028 
 H1 #15     C2 #10      2.541    0.353    0.708   -0.355   13.834  3.299  0.033 
 H1 #15     C4 #12      2.547    0.311    0.650   -0.338    2.886  3.276  0.033 
 H1 #15     C5 #13      3.101   -0.028    0.066   -0.095    2.379  3.276  0.033 
 H2 #16     N1 #6       2.463   -0.015    0.035   -0.049  -13.493  2.602  0.017 
 H2 #16     N2 #7       2.304   -0.004    0.066   -0.070  -26.724  2.561  0.018 
 H2 #16     C2 #10      3.553   -0.028    0.012   -0.040   13.264  3.299  0.033 
 H3 #17     S1 #1       2.770   -0.025    0.052   -0.077  -12.418  2.912  0.028 
 H4 #18     N2 #7       1.993    0.163    0.343   -0.179  -41.605  2.561  0.018 
 H4 #18     C2 #10      2.270    1.392    2.123   -0.732   20.884  3.299  0.033 
 H5 #19     O4 #5       2.649    0.182    0.472   -0.290    0.000  3.280  0.036 
 H5 #19     N1 #6       2.647    0.523    0.930   -0.407    0.000  3.563  0.030 
 H5 #19     N2 #7       2.761    0.223    0.507   -0.285    0.000  3.489  0.031 
 H5 #19     C3 #11      3.437   -0.023    0.055   -0.079    0.000  3.633  0.027 
 H5 #19     C6 #14      2.707    0.465    0.834   -0.368    0.000  3.633  0.027 
 H5 #19     H1 #15      2.017    0.523    0.868   -0.346    0.000  2.792  0.021 
 H6 #20     O2 #3       2.577    0.290    0.636   -0.346    0.000  3.280  0.036 
 H6 #20     O4 #5       2.906    0.003    0.163   -0.159    0.000  3.280  0.036 
 H6 #20     N1 #6       3.863   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H6 #20     N2 #7       3.341   -0.029    0.054   -0.083    0.000  3.489  0.031 
 H6 #20     C3 #11      2.644    0.622    1.051   -0.428    0.000  3.633  0.027 
 H6 #20     C6 #14      2.784    0.320    0.628   -0.308    0.000  3.633  0.027 
 H7 #21     O3 #4       2.674    0.191    0.481   -0.290    0.000  3.325  0.035 
 H7 #21     O4 #5       3.065   -0.028    0.085   -0.113    0.000  3.280  0.036 
 H7 #21     N1 #6       3.025    0.048    0.220   -0.172    0.000  3.563  0.030 
 H7 #21     N2 #7       3.093    0.002    0.139   -0.137    0.000  3.489  0.031 
 H7 #21     C2 #10      2.693    0.497    0.878   -0.381    0.000  3.633  0.027 
 H7 #21     C3 #11      3.772   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H7 #21     H1 #15      2.699   -0.020    0.032   -0.053    0.000  2.792  0.021 
 H7 #21     H5 #19      2.577    0.015    0.124   -0.109    0.000  2.970  0.022 
 H7 #21     H6 #20      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #22     O2 #3       2.939   -0.006    0.142   -0.148    0.000  3.280  0.036 
 H8 #22     O3 #4       2.557    0.389    0.776   -0.387    0.000  3.325  0.035 
 H8 #22     O4 #5       3.169   -0.035    0.056   -0.091    0.000  3.280  0.036 
 H8 #22     N2 #7       3.721   -0.027    0.014   -0.041    0.000  3.489  0.031 
 H8 #22     C2 #10      2.765    0.350    0.672   -0.322    0.000  3.633  0.027 
 H8 #22     C3 #11      3.155    0.019    0.156   -0.137    0.000  3.633  0.027 
 H8 #22     H5 #19      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #22     H6 #20      2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 H9 #23     O4 #5       2.224   -0.009    0.061   -0.070  -31.208  2.443  0.019 
 H9 #23     C5 #13      3.183   -0.032    0.048   -0.080    2.349  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CILWUP11

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    N2 #2        38    N3 #3        38    C2 #4        37
 C3 #5        37    C1 #6        37    H1 #7         5    H2 #8         5
 H3 #9         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   N2 #2       NPYD   N3 #3       NPYD   C2 #4       CB  
 C3 #5       CB     C1 #6       CB     H1 #7       HC     H2 #8       HC  
 H3 #9       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.310    N2 #2      0.000    N3 #3     -0.310    C2 #4     -0.150
 C3 #5      0.160    C1 #6      0.160    H1 #7      0.150    H2 #8      0.150
 H3 #9      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C1 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.68501
 
 Bond Stretching          2.82927
 Angle Bending            3.93983
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.42929
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       16.85946
     vdW Attraction      -6.11249
     Net vdW             10.74697
 Electrostatic          -14.40176
 
     RMS gradient =  1.89E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         38   38     0      1.310    1.246    0.064     1.309     5.002
 N1 #1      C3 #5         38   37     0      1.346    1.333    0.013     0.066     5.737
 N2 #2      N3 #3         38   38     0      1.310    1.246    0.064     1.310     5.002
 N3 #3      C1 #6         38   37     0      1.346    1.333    0.013     0.066     5.737
 C2 #4      C3 #5         37   37     0      1.365    1.374   -0.009     0.034     5.573
 C2 #4      C1 #6         37   37     0      1.365    1.374   -0.009     0.035     5.573
 C2 #4      H2 #8         37    5     0      1.079    1.084   -0.005     0.009     5.306
 C3 #5      H3 #9         37    5     0      1.084    1.084    0.000     0.000     5.306
 C1 #6      H1 #7         37    5     0      1.084    1.084    0.000     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     2.8293


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    38   38   37    0     118.992    112.016      6.976      1.308      1.289
 N1   N2 #2      N3    38   38   38    0     121.989    118.516      3.473      0.347      1.343
 N2   N3 #3      C1    38   38   37    0     118.991    112.016      6.975      1.308      1.289
 C3   C2 #4      C1    37   37   37    0     114.149    119.977     -5.828      0.518      0.669
 C3   C2 #4      H2    37   37    5    0     122.926    120.571      2.355      0.067      0.563
 C1   C2 #4      H2    37   37    5    0     122.925    120.571      2.354      0.067      0.563
 N1   C3 #5      C2    38   37   37    0     122.939    126.139     -3.200      0.137      0.596
 N1   C3 #5      H3    38   37    5    0     115.140    115.588     -0.448      0.003      0.693
 C2   C3 #5      H3    37   37    5    0     121.921    120.571      1.350      0.022      0.563
 N3   C1 #6      C2    38   37   37    0     122.940    126.139     -3.199      0.137      0.596
 N3   C1 #6      H1    38   37    5    0     115.138    115.588     -0.450      0.003      0.693
 C2   C1 #6      H1    37   37    5    0     121.923    120.571      1.352      0.022      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.9398


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    38   38   37    0     118.992      6.976      0.064     -1.272     -1.130
 C3   N1 #1      N2    37   38   38    0     118.992      6.976      0.013     -0.037     -0.164
 N1   N2 #2      N3    38   38   38    0     121.989      3.473      0.064      0.168      0.300
 N3   N2 #2      N1    38   38   38    0     121.989      3.473      0.064      0.168      0.300
 N2   N3 #3      C1    38   38   37    0     118.991      6.975      0.064     -1.272     -1.130
 C1   N3 #3      N2    37   38   38    0     118.991      6.975      0.013     -0.037     -0.164
 C3   C2 #4      C1    37   37   37    0     114.149     -5.828     -0.009     -0.055     -0.411
 C1   C2 #4      C3    37   37   37    0     114.149     -5.828     -0.009     -0.055     -0.411
 C3   C2 #4      H2    37   37    5    0     122.926      2.355     -0.009     -0.014      0.250
 H2   C2 #4      C3     5   37   37    0     122.926      2.355     -0.005     -0.008      0.279
 C1   C2 #4      H2    37   37    5    0     122.925      2.354     -0.009     -0.014      0.250
 H2   C2 #4      C1     5   37   37    0     122.925      2.354     -0.005     -0.008      0.279
 N1   C3 #5      C2    38   37   37    0     122.939     -3.200      0.013      0.048     -0.466
 C2   C3 #5      N1    37   37   38    0     122.939     -3.200     -0.009     -0.031     -0.424
 N1   C3 #5      H3    38   37    5    0     115.140     -0.448      0.013     -0.006      0.389
 H3   C3 #5      N1     5   37   38    0     115.140     -0.448      0.000      0.000      0.267
 C2   C3 #5      H3    37   37    5    0     121.921      1.350     -0.009     -0.008      0.250
 H3   C3 #5      C2     5   37   37    0     121.921      1.350      0.000      0.000      0.279
 N3   C1 #6      C2    38   37   37    0     122.940     -3.199      0.013      0.048     -0.466
 C2   C1 #6      N3    37   37   38    0     122.940     -3.199     -0.009     -0.031     -0.424
 N3   C1 #6      H1    38   37    5    0     115.138     -0.450      0.013     -0.006      0.389
 H1   C1 #6      N3     5   37   38    0     115.138     -0.450      0.000      0.000      0.267
 C2   C1 #6      H1    37   37    5    0     121.923      1.352     -0.009     -0.008      0.250
 H1   C1 #6      C2     5   37   37    0     121.923      1.352      0.000      0.000      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.4293


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C2   C1   H2 #8         37 37 37  5         0.000       0.000      0.015
 C3   C2   H2   C1 #6         37 37  5 37         0.000       0.000      0.015
 C1   C2   H2   C3 #5         37 37  5 37         0.000       0.000      0.015
 N1   C3   C2   H3 #9         38 37 37  5         0.000       0.000      0.046
 N1   C3   H3   C2 #4         38 37  5 37         0.000       0.000      0.046
 C2   C3   H3   N1 #1         37 37  5 38         0.000       0.000      0.046
 N3   C1   C2   H1 #7         38 37 37  5         0.000       0.000      0.046
 N3   C1   H1   C2 #4         38 37  5 37         0.000       0.000      0.046
 C2   C1   H1   N3 #3         37 37  5 38         0.000       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C1       38  38  38  37     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      C1       38  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      H2       38  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 N2   N1 #1      C3 #5      C2       38  38  37  37     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C3 #5      H3       38  38  37   5     0     179.999     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #6      C2       38  38  37  37     0       0.000     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #6      H1       38  38  37   5     0     180.000     0.000   0.000   7.000   0.000
 N3   N2 #2      N1 #1      C3       38  38  38  37     0       0.000     0.000   0.000   7.000   0.000
 N3   C1 #6      C2 #4      C3       38  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N3   C1 #6      C2 #4      H2       38  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #6      H1       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 H1   C1 #6      C2 #4      H2        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H2   C2 #4      C3 #5      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.655    10.747    16.859    -6.112   -14.402     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N2 #2       2.723    3.059    4.609   -1.550    0.000  3.995  0.065 
 C3 #5      N3 #3       2.657    3.894    5.703   -1.809   -4.563  3.995  0.065 
 C1 #6      N1 #1       2.657    3.894    5.703   -1.809   -4.563  3.995  0.065 
 H1 #7      N1 #1       3.738   -0.026    0.011   -0.038   -4.076  3.450  0.032 
 H1 #7      N2 #2       3.238   -0.026    0.071   -0.097    0.000  3.450  0.032 
 H1 #7      C3 #5       3.305    0.014    0.135   -0.121    1.782  3.793  0.025 
 H2 #8      N1 #1       3.368   -0.031    0.043   -0.075   -3.389  3.450  0.032 
 H2 #8      N3 #3       3.368   -0.031    0.043   -0.075   -3.389  3.450  0.032 
 H2 #8      H1 #7       2.525    0.034    0.158   -0.124    2.177  2.970  0.022 
 H3 #9      N2 #2       3.238   -0.026    0.071   -0.097    0.000  3.450  0.032 
 H3 #9      N3 #3       3.738   -0.026    0.011   -0.038   -4.076  3.450  0.032 
 H3 #9      C1 #6       3.305    0.014    0.135   -0.121    1.782  3.793  0.025 
 H3 #9      H2 #8       2.525    0.034    0.158   -0.124    2.177  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIMRUL10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O1 #2         7    O2 #3         7    O3 #4         6
 N1 #5        10    C1 #6        22    C2 #7        22    C3 #8        22
 C4 #9         3    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    C11 #16       3
 C12 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21       28    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O1 #2       O=CN   O2 #3       O=CO   O3 #4       OC=O
 N1 #5       NC=O   C1 #6       CR3R   C2 #7       CR3R   C3 #8       CR3R
 C4 #9       C=ON   C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     C11 #16     COO 
 C12 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HNCO   H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.227    O1 #2     -0.570    O2 #3     -0.570    O3 #4     -0.430
 N1 #5     -0.579    C1 #6      0.149    C2 #7      0.127    C3 #8     -0.200
 C4 #9      0.544    C5 #10     0.086    C6 #11    -0.150    C7 #12    -0.150
 C8 #13    -0.150    C9 #14    -0.150    C10 #15   -0.150    C11 #16    0.720
 C12 #17    0.280    H1 #18     0.100    H2 #19     0.100    H3 #20     0.100
 H4 #21     0.370    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.150    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.87555
 
 Bond Stretching          3.33912
 Angle Bending            4.32390
 Out-of-Plane Bending    -0.85361
 Stretch-Bend            -0.42321
 Bond Torsion
     Rotatable Bonds      5.58412
     Ring Bonds           4.98963
     Total Torsion       10.57375
 Nonbonded
     vdW Repulsion       54.19972
     vdW Attraction     -29.49804
     Net vdW             24.70168
 Electrostatic           -1.78608
 
     RMS gradient =  2.37E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C2 #7         12   22     0      1.742    1.750   -0.008     0.014     3.056
 O1 #2      C4 #9          7    3     0      1.225    1.222    0.003     0.009    12.950
 O2 #3      C11 #16        7    3     0      1.223    1.222    0.001     0.001    12.950
 O3 #4      C11 #16        6    3     0      1.366    1.355    0.011     0.046     5.801
 O3 #4      C12 #17        6    1     0      1.427    1.418    0.009     0.030     5.047
 N1 #5      C1 #6         10   22     0      1.462    1.418    0.044     0.640     4.970
 N1 #5      C4 #9         10    3     0      1.382    1.369    0.013     0.072     5.829
 N1 #5      H4 #21        10   28     0      1.014    1.015   -0.001     0.000     6.663
 C1 #6      C2 #7         22   22     0      1.521    1.499    0.022     0.138     3.969
 C1 #6      C3 #8         22   22     0      1.524    1.499    0.025     0.174     3.969
 C1 #6      C11 #16       22    3     0      1.509    1.465    0.044     0.587     4.593
 C2 #7      C3 #8         22   22     0      1.490    1.499   -0.009     0.021     3.969
 C2 #7      H3 #20        22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #8      H1 #18        22    5     0      1.083    1.082    0.001     0.001     5.191
 C3 #8      H2 #19        22    5     0      1.085    1.082    0.003     0.003     5.191
 C4 #9      C5 #10         3   37     1      1.489    1.457    0.032     0.310     4.488
 C5 #10     C6 #11        37   37     0      1.401    1.374    0.027     0.269     5.573
 C5 #10     C10 #15       37   37     0      1.401    1.374    0.027     0.286     5.573
 C6 #11     C7 #12        37   37     0      1.396    1.374    0.022     0.181     5.573
 C6 #11     H5 #22        37    5     0      1.089    1.084    0.005     0.008     5.306
 C7 #12     C8 #13        37   37     0      1.394    1.374    0.020     0.158     5.573
 C7 #12     H6 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #13     C9 #14        37   37     0      1.395    1.374    0.021     0.169     5.573
 C8 #13     H7 #24        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #14     C10 #15       37   37     0      1.397    1.374    0.023     0.204     5.573
 C9 #14     H8 #25        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #15    H9 #26        37    5     0      1.086    1.084    0.002     0.002     5.306
 C12 #17    H10 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #17    H11 #28        1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #17    H12 #29        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.3391


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C11  O3 #4      C12    3    6    1    0     113.365    108.055      5.310      0.549      0.923
 C1   N1 #5      C4    22   10    3    0     120.681    120.929     -0.248      0.001      0.975
 C1   N1 #5      H4    22   10   28    0     115.297    119.583     -4.286      0.251      0.605
 C4   N1 #5      H4     3   10   28    0     117.212    120.277     -3.065      0.121      0.575
 N1   C1 #6      C2    10   22   22    0     116.842    121.411     -4.569      0.433      0.916
 N1   C1 #6      C3    10   22   22    0     118.977    121.411     -2.434      0.121      0.916
 N1   C1 #6      C11   10   22    3    0     114.976    117.750     -2.774      0.170      0.987
 C2   C1 #6      C3    22   22   22    3      58.596     60.000     -1.404      0.007      0.171
 C2   C1 #6      C11   22   22    3    0     117.834    119.252     -1.418      0.038      0.861
 C3   C1 #6      C11   22   22    3    0     118.090    119.252     -1.162      0.026      0.861
 CL1  C2 #7      C1    12   22   22    0     122.029    117.971      4.058      0.324      0.925
 CL1  C2 #7      C3    12   22   22    0     119.844    117.971      1.873      0.070      0.925
 CL1  C2 #7      H3    12   22    5    0     110.083    109.865      0.218      0.001      0.620
 C1   C2 #7      C3    22   22   22    3      60.796     60.000      0.796      0.002      0.171
 C1   C2 #7      H3    22   22    5    0     118.682    117.875      0.807      0.008      0.583
 C3   C2 #7      H3    22   22    5    0     117.809    117.875     -0.066      0.000      0.583
 C1   C3 #8      C2    22   22   22    3      60.608     60.000      0.608      0.001      0.171
 C1   C3 #8      H1    22   22    5    0     117.820    117.875     -0.055      0.000      0.583
 C1   C3 #8      H2    22   22    5    0     117.919    117.875      0.044      0.000      0.583
 C2   C3 #8      H1    22   22    5    0     118.450    117.875      0.575      0.004      0.583
 C2   C3 #8      H2    22   22    5    0     119.073    117.875      1.198      0.018      0.583
 H1   C3 #8      H2     5   22    5    0     113.328    114.938     -1.610      0.014      0.242
 O1   C4 #9      N1     7    3   10    0     123.554    127.152     -3.598      0.264      0.907
 O1   C4 #9      C5     7    3   37    1     120.293    119.968      0.325      0.002      0.734
 N1   C4 #9      C5    10    3   37    1     116.130    112.495      3.635      0.311      1.101
 C4   C5 #10     C6     3   37   37    1     118.308    114.475      3.833      0.250      0.798
 C4   C5 #10     C10    3   37   37    1     122.050    114.475      7.575      0.951      0.798
 C6   C5 #10     C10   37   37   37    0     119.633    119.977     -0.344      0.002      0.669
 C5   C6 #11     C7    37   37   37    0     120.194    119.977      0.217      0.001      0.669
 C5   C6 #11     H5    37   37    5    0     120.192    120.571     -0.379      0.002      0.563
 C7   C6 #11     H5    37   37    5    0     119.614    120.571     -0.957      0.011      0.563
 C6   C7 #12     C8    37   37   37    0     119.978    119.977      0.001      0.000      0.669
 C6   C7 #12     H6    37   37    5    0     119.911    120.571     -0.660      0.005      0.563
 C8   C7 #12     H6    37   37    5    0     120.110    120.571     -0.461      0.003      0.563
 C7   C8 #13     C9    37   37   37    0     120.112    119.977      0.135      0.000      0.669
 C7   C8 #13     H7    37   37    5    0     119.881    120.571     -0.690      0.006      0.563
 C9   C8 #13     H7    37   37    5    0     120.004    120.571     -0.567      0.004      0.563
 C8   C9 #14     C10   37   37   37    0     120.125    119.977      0.148      0.000      0.669
 C8   C9 #14     H8    37   37    5    0     119.791    120.571     -0.780      0.008      0.563
 C10  C9 #14     H8    37   37    5    0     120.081    120.571     -0.490      0.003      0.563
 C5   C10 #15    C9    37   37   37    0     119.946    119.977     -0.031      0.000      0.669
 C5   C10 #15    H9    37   37    5    0     121.360    120.571      0.789      0.008      0.563
 C9   C10 #15    H9    37   37    5    0     118.671    120.571     -1.900      0.045      0.563
 O2   C11 #16    O3     7    3    6    0     125.706    124.425      1.281      0.041      1.155
 O2   C11 #16    C1     7    3   22    0     123.473    121.851      1.622      0.062      1.093
 O3   C11 #16    C1     6    3   22    0     110.817    110.826     -0.009      0.000      1.276
 O3   C12 #17    H10    6    1    5    0     110.544    108.577      1.967      0.065      0.781
 O3   C12 #17    H11    6    1    5    0     108.032    108.577     -0.545      0.005      0.781
 O3   C12 #17    H12    6    1    5    0     110.550    108.577      1.973      0.066      0.781
 H10  C12 #17    H11    5    1    5    0     108.399    108.836     -0.437      0.002      0.516
 H10  C12 #17    H12    5    1    5    0     110.824    108.836      1.988      0.044      0.516
 H11  C12 #17    H12    5    1    5    0     108.396    108.836     -0.440      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.3239


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C11  O3 #4      C12    3    6    1    0     113.365      5.310      0.011      0.035      0.252
 C12  O3 #4      C11    1    6    3    0     113.365      5.310      0.009     -0.019     -0.153
 C1   N1 #5      C4    22   10    3    0     120.681     -0.248      0.044     -0.008      0.300
 C4   N1 #5      C1     3   10   22    0     120.681     -0.248      0.013     -0.002      0.300
 C1   N1 #5      H4    22   10   28    0     115.297     -4.286      0.044     -0.143      0.300
 H4   N1 #5      C1    28   10   22    0     115.297     -4.286     -0.001      0.001      0.100
 C4   N1 #5      H4     3   10   28    0     117.212     -3.065      0.013     -0.014      0.137
 H4   N1 #5      C4    28   10    3    0     117.212     -3.065     -0.001      0.000      0.066
 N1   C1 #6      C2    10   22   22    0     116.842     -4.569      0.044     -0.152      0.300
 C2   C1 #6      N1    22   22   10    0     116.842     -4.569      0.022     -0.077      0.300
 N1   C1 #6      C3    10   22   22    0     118.977     -2.434      0.044     -0.081      0.300
 C3   C1 #6      N1    22   22   10    0     118.977     -2.434      0.025     -0.046      0.300
 N1   C1 #6      C11   10   22    3    0     114.976     -2.774      0.044     -0.092      0.300
 C11  C1 #6      N1     3   22   10    0     114.976     -2.774      0.044     -0.092      0.300
 C2   C1 #6      C11   22   22    3    0     117.834     -1.418      0.022     -0.024      0.300
 C11  C1 #6      C2     3   22   22    0     117.834     -1.418      0.044     -0.047      0.300
 C3   C1 #6      C11   22   22    3    0     118.090     -1.162      0.025     -0.022      0.300
 C11  C1 #6      C3     3   22   22    0     118.090     -1.162      0.044     -0.039      0.300
 CL1  C2 #7      C1    12   22   22    0     122.029      4.058     -0.008     -0.040      0.500
 C1   C2 #7      CL1   22   22   12    0     122.029      4.058      0.022      0.069      0.300
 CL1  C2 #7      C3    12   22   22    0     119.844      1.873     -0.008     -0.019      0.500
 C3   C2 #7      CL1   22   22   12    0     119.844      1.873     -0.009     -0.012      0.300
 CL1  C2 #7      H3    12   22    5    0     110.083      0.218     -0.008     -0.002      0.350
 H3   C2 #7      CL1    5   22   12    0     110.083      0.218      0.000      0.000      0.050
 C1   C2 #7      H3    22   22    5    0     118.682      0.807      0.022      0.005      0.108
 H3   C2 #7      C1     5   22   22    0     118.682      0.807      0.000      0.000      0.181
 C3   C2 #7      H3    22   22    5    0     117.809     -0.066     -0.009      0.000      0.108
 H3   C2 #7      C3     5   22   22    0     117.809     -0.066      0.000      0.000      0.181
 C1   C3 #8      H1    22   22    5    0     117.820     -0.055      0.025      0.000      0.108
 H1   C3 #8      C1     5   22   22    0     117.820     -0.055      0.001      0.000      0.181
 C1   C3 #8      H2    22   22    5    0     117.919      0.044      0.025      0.000      0.108
 H2   C3 #8      C1     5   22   22    0     117.919      0.044      0.003      0.000      0.181
 C2   C3 #8      H1    22   22    5    0     118.450      0.575     -0.009     -0.001      0.108
 H1   C3 #8      C2     5   22   22    0     118.450      0.575      0.001      0.000      0.181
 C2   C3 #8      H2    22   22    5    0     119.073      1.198     -0.009     -0.003      0.108
 H2   C3 #8      C2     5   22   22    0     119.073      1.198      0.003      0.001      0.181
 H1   C3 #8      H2     5   22    5    0     113.328     -1.610      0.001     -0.001      0.254
 H2   C3 #8      H1     5   22    5    0     113.328     -1.610      0.003     -0.003      0.254
 O1   C4 #9      N1     7    3   10    0     123.554     -3.598      0.003     -0.022      0.771
 N1   C4 #9      O1    10    3    7    0     123.554     -3.598      0.013     -0.042      0.353
 O1   C4 #9      C5     7    3   37    2     120.293      0.325      0.003      0.002      0.707
 C5   C4 #9      O1    37    3    7    2     120.293      0.325      0.032      0.000      0.007
 N1   C4 #9      C5    10    3   37    2     116.130      3.635      0.013      0.036      0.300
 C5   C4 #9      N1    37    3   10    2     116.130      3.635      0.032      0.088      0.300
 C4   C5 #10     C6     3   37   37    1     118.308      3.833      0.032      0.055      0.179
 C6   C5 #10     C4    37   37    3    1     118.308      3.833      0.027      0.056      0.217
 C4   C5 #10     C10    3   37   37    1     122.050      7.575      0.032      0.109      0.179
 C10  C5 #10     C4    37   37    3    1     122.050      7.575      0.027      0.113      0.217
 C6   C5 #10     C10   37   37   37    0     119.633     -0.344      0.027      0.009     -0.411
 C10  C5 #10     C6    37   37   37    0     119.633     -0.344      0.027      0.010     -0.411
 C5   C6 #11     C7    37   37   37    0     120.194      0.217      0.027     -0.006     -0.411
 C7   C6 #11     C5    37   37   37    0     120.194      0.217      0.022     -0.005     -0.411
 C5   C6 #11     H5    37   37    5    0     120.192     -0.379      0.027     -0.006      0.250
 H5   C6 #11     C5     5   37   37    0     120.192     -0.379      0.005     -0.001      0.279
 C7   C6 #11     H5    37   37    5    0     119.614     -0.957      0.022     -0.013      0.250
 H5   C6 #11     C7     5   37   37    0     119.614     -0.957      0.005     -0.003      0.279
 C6   C7 #12     C8    37   37   37    0     119.978      0.001      0.022      0.000     -0.411
 C8   C7 #12     C6    37   37   37    0     119.978      0.001      0.020      0.000     -0.411
 C6   C7 #12     H6    37   37    5    0     119.911     -0.660      0.022     -0.009      0.250
 H6   C7 #12     C6     5   37   37    0     119.911     -0.660      0.003     -0.002      0.279
 C8   C7 #12     H6    37   37    5    0     120.110     -0.461      0.020     -0.006      0.250
 H6   C7 #12     C8     5   37   37    0     120.110     -0.461      0.003     -0.001      0.279
 C7   C8 #13     C9    37   37   37    0     120.112      0.135      0.020     -0.003     -0.411
 C9   C8 #13     C7    37   37   37    0     120.112      0.135      0.021     -0.003     -0.411
 C7   C8 #13     H7    37   37    5    0     119.881     -0.690      0.020     -0.009      0.250
 H7   C8 #13     C7     5   37   37    0     119.881     -0.690      0.004     -0.002      0.279
 C9   C8 #13     H7    37   37    5    0     120.004     -0.567      0.021     -0.007      0.250
 H7   C8 #13     C9     5   37   37    0     120.004     -0.567      0.004     -0.001      0.279
 C8   C9 #14     C10   37   37   37    0     120.125      0.148      0.021     -0.003     -0.411
 C10  C9 #14     C8    37   37   37    0     120.125      0.148      0.023     -0.004     -0.411
 C8   C9 #14     H8    37   37    5    0     119.791     -0.780      0.021     -0.010      0.250
 H8   C9 #14     C8     5   37   37    0     119.791     -0.780      0.004     -0.002      0.279
 C10  C9 #14     H8    37   37    5    0     120.081     -0.490      0.023     -0.007      0.250
 H8   C9 #14     C10    5   37   37    0     120.081     -0.490      0.004     -0.001      0.279
 C5   C10 #15    C9    37   37   37    0     119.946     -0.031      0.027      0.001     -0.411
 C9   C10 #15    C5    37   37   37    0     119.946     -0.031      0.023      0.001     -0.411
 C5   C10 #15    H9    37   37    5    0     121.360      0.789      0.027      0.014      0.250
 H9   C10 #15    C5     5   37   37    0     121.360      0.789      0.002      0.001      0.279
 C9   C10 #15    H9    37   37    5    0     118.671     -1.900      0.023     -0.028      0.250
 H9   C10 #15    C9     5   37   37    0     118.671     -1.900      0.002     -0.003      0.279
 O2   C11 #16    O3     7    3    6    0     125.706      1.281      0.001      0.002      0.578
 O3   C11 #16    O2     6    3    7    0     125.706      1.281      0.011      0.017      0.494
 O2   C11 #16    C1     7    3   22    0     123.473      1.622      0.001      0.001      0.300
 C1   C11 #16    O2    22    3    7    0     123.473      1.622      0.044      0.054      0.300
 O3   C11 #16    C1     6    3   22    0     110.817     -0.009      0.011      0.000      0.300
 C1   C11 #16    O3    22    3    6    0     110.817     -0.009      0.044      0.000      0.300
 O3   C12 #17    H10    6    1    5    0     110.544      1.967      0.009      0.020      0.436
 H10  C12 #17    O3     5    1    6    0     110.544      1.967      0.002      0.000      0.013
 O3   C12 #17    H11    6    1    5    0     108.032     -0.545      0.009     -0.006      0.436
 H11  C12 #17    O3     5    1    6    0     108.032     -0.545      0.000      0.000      0.013
 O3   C12 #17    H12    6    1    5    0     110.550      1.973      0.009      0.020      0.436
 H12  C12 #17    O3     5    1    6    0     110.550      1.973      0.002      0.000      0.013
 H10  C12 #17    H11    5    1    5    0     108.399     -0.437      0.002      0.000      0.115
 H11  C12 #17    H10    5    1    5    0     108.399     -0.437      0.000      0.000      0.115
 H10  C12 #17    H12    5    1    5    0     110.824      1.988      0.002      0.001      0.115
 H12  C12 #17    H10    5    1    5    0     110.824      1.988      0.002      0.001      0.115
 H11  C12 #17    H12    5    1    5    0     108.396     -0.440      0.000      0.000      0.115
 H12  C12 #17    H11    5    1    5    0     108.396     -0.440      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4232


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H4 #21        22 10  3 28       -26.622      -0.311     -0.020
 C1   N1   H4   C4 #9         22 10 28  3        25.230      -0.279     -0.020
 C4   N1   H4   C1 #6          3 10 28 22       -25.680      -0.289     -0.020
 O1   C4   N1   C5 #10         7  3 10 37         1.556       0.006      0.116
 O1   C4   C5   N1 #5          7  3 37 10        -1.502       0.006      0.116
 N1   C4   C5   O1 #2         10  3 37  7         1.444       0.005      0.116
 C4   C5   C6   C10 #15        3 37 37 37         0.905       0.000      0.027
 C4   C5   C10  C6 #11         3 37 37 37        -0.940       0.001      0.027
 C6   C5   C10  C4 #9         37 37 37  3         0.917       0.000      0.027
 C5   C6   C7   H5 #22        37 37 37  5         0.073       0.000      0.015
 C5   C6   H5   C7 #12        37 37  5 37        -0.073       0.000      0.015
 C7   C6   H5   C5 #10        37 37  5 37         0.072       0.000      0.015
 C6   C7   C8   H6 #23        37 37 37  5        -0.250       0.000      0.015
 C6   C7   H6   C8 #13        37 37  5 37         0.249       0.000      0.015
 C8   C7   H6   C6 #11        37 37  5 37        -0.250       0.000      0.015
 C7   C8   C9   H7 #24        37 37 37  5        -0.564       0.000      0.015
 C7   C8   H7   C9 #14        37 37  5 37         0.562       0.000      0.015
 C9   C8   H7   C7 #12        37 37  5 37        -0.563       0.000      0.015
 C8   C9   C10  H8 #25        37 37 37  5        -0.572       0.000      0.015
 C8   C9   H8   C10 #15       37 37  5 37         0.570       0.000      0.015
 C10  C9   H8   C8 #13        37 37  5 37        -0.572       0.000      0.015
 C5   C10  C9   H9 #26        37 37 37  5         1.541       0.001      0.015
 C5   C10  H9   C9 #14        37 37  5 37        -1.563       0.001      0.015
 C9   C10  H9   C5 #10        37 37  5 37         1.522       0.001      0.015
 O2   C11  O3   C1 #6          7  3  6 22        -0.686       0.001      0.130
 O2   C11  C1   O3 #4          7  3 22  6         0.667       0.001      0.130
 O3   C11  C1   O2 #3          6  3 22  7        -0.596       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8536


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C2 #7      C1 #6      N1       12  22  22  10     0     142.070     0.166   0.000   0.000   0.236
 CL1  C2 #7      C1 #6      C3       12  22  22  22     0    -108.832     0.216   0.000   0.000   0.236
 CL1  C2 #7      C1 #6      C11      12  22  22   3     0      -1.283     0.236   0.000   0.000   0.236
 CL1  C2 #7      C3 #8      C1       12  22  22  22     0     112.320     0.227   0.000   0.000   0.236
 CL1  C2 #7      C3 #8      H1       12  22  22   5     0    -139.982     0.177   0.000   0.000   0.236
 CL1  C2 #7      C3 #8      H2       12  22  22   5     0       4.759     0.232   0.000   0.000   0.236
 O1   C4 #9      N1 #5      C1        7   3  10  22     0      -8.902     0.144   0.000   6.000   0.000
 O1   C4 #9      N1 #5      H4        7   3  10  28     0    -158.645     0.581   1.435   4.975  -0.454
 O1   C4 #9      C5 #10     C6        7   3  37  37     1      25.374     0.414   0.000   2.256   0.000
 O1   C4 #9      C5 #10     C10       7   3  37  37     1    -153.559     0.447   0.000   2.256   0.000
 O2   C11 #16    O3 #4      C12       7   3   6   1     0      -0.019    -0.253   0.682   7.184  -0.935
 O2   C11 #16    C1 #6      N1        7   3  22  10     0     133.180     0.567   0.000   0.400   0.400
 O2   C11 #16    C1 #6      C2        7   3  22  22     0     -82.801     0.520   0.000   0.400   0.400
 O2   C11 #16    C1 #6      C3        7   3  22  22     0     -15.514     0.366   0.000   0.400   0.400
 O3   C11 #16    C1 #6      N1        6   3  22  10     0     -47.534     0.000   0.000   0.000   0.000
 O3   C11 #16    C1 #6      C2        6   3  22  22     0      96.485     0.000   0.000   0.000   0.000
 O3   C11 #16    C1 #6      C3        6   3  22  22     0     163.772     0.000   0.000   0.000   0.000
 N1   C1 #6      C2 #7      C3       10  22  22  22     0    -109.098     0.217   0.000   0.000   0.236
 N1   C1 #6      C2 #7      H3       10  22  22   5     0      -1.436     0.236   0.000   0.000   0.236
 N1   C1 #6      C3 #8      C2       10  22  22  22     0     105.464     0.203   0.000   0.000   0.236
 N1   C1 #6      C3 #8      H1       10  22  22   5     0      -3.258     0.234   0.000   0.000   0.236
 N1   C1 #6      C3 #8      H2       10  22  22   5     0    -145.104     0.148   0.000   0.000   0.236
 N1   C4 #9      C5 #10     C6       10   3  37  37     1    -152.953     0.517   0.000   2.500   0.000
 N1   C4 #9      C5 #10     C10      10   3  37  37     1      28.114     0.555   0.000   2.500   0.000
 C1   N1 #5      C4 #9      C5       22  10   3  37     2     169.365     0.204   0.000   6.000   0.000
 C1   C2 #7      C3 #8      H1       22  22  22   5     0     107.699     0.212   0.000   0.000   0.236
 C1   C2 #7      C3 #8      H2       22  22  22   5     0    -107.560     0.212   0.000   0.000   0.236
 C1   C3 #8      C2 #7      H3       22  22  22   5     0    -109.075     0.217   0.000   0.000   0.236
 C1   C11 #16    O3 #4      C12      22   3   6   1     0    -179.286     0.001   0.000   5.500   0.000
 C2   C1 #6      N1 #5      C4       22  22  10   3     0     135.124     0.000   0.000   0.000   0.000
 C2   C1 #6      N1 #5      H4       22  22  10  28     0     -74.587     0.000   0.000   0.000   0.000
 C2   C1 #6      C3 #8      H1       22  22  22   5     0    -108.722     0.216   0.000   0.000   0.236
 C2   C1 #6      C3 #8      H2       22  22  22   5     0     109.431     0.218   0.000   0.000   0.236
 C2   C3 #8      C1 #6      C11      22  22  22   3     0    -107.112     0.210   0.000   0.000   0.236
 C3   C1 #6      N1 #5      C4       22  22  10   3     0      67.912     0.000   0.000   0.000   0.000
 C3   C1 #6      N1 #5      H4       22  22  10  28     0    -141.800     0.000   0.000   0.000   0.000
 C3   C1 #6      C2 #7      H3       22  22  22   5     0     107.663     0.212   0.000   0.000   0.236
 C3   C2 #7      C1 #6      C11      22  22  22   3     0     107.548     0.212   0.000   0.000   0.236
 C4   N1 #5      C1 #6      C11       3  10  22   3     0     -80.487     0.000   0.000   0.000   0.000
 C4   C5 #10     C6 #11     C7        3  37  37  37     0     179.829     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5        3  37  37   5     0      -0.086     0.000   0.000   7.000   0.000
 C4   C5 #10     C10 #15    C9        3  37  37  37     0    -179.921     0.000   0.000   7.000   0.000
 C4   C5 #10     C10 #15    H9        3  37  37   5     0       1.883     0.008   0.000   7.000   0.000
 C5   C4 #9      N1 #5      H4       37   3  10  28     2      19.622     0.677   0.000   6.000   0.000
 C5   C6 #11     C7 #12     C8       37  37  37  37     0       0.449     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H6       37  37  37   5     0    -179.839     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     C8       37  37  37  37     0      -0.350     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     H8       37  37  37   5     0    -179.689     0.000   0.000   7.000   0.000
 C6   C5 #10     C10 #15    C9       37  37  37  37     0       1.160     0.003   0.000   7.000   0.000
 C6   C5 #10     C10 #15    H9       37  37  37   5     0    -177.035     0.019   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9       37  37  37  37     0       0.370     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     H7       37  37  37   5     0     179.720     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     C10      37  37  37  37     0      -1.212     0.003   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      37  37  37  37     0      -0.419     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H8       37  37  37   5     0     178.922     0.002   0.000   7.000   0.000
 C8   C7 #12     C6 #11     H5       37  37  37   5     0    -179.635     0.000   0.000   7.000   0.000
 C8   C9 #14     C10 #15    H9       37  37  37   5     0     177.894     0.009   0.000   7.000   0.000
 C9   C8 #13     C7 #12     H6       37  37  37   5     0    -179.342     0.001   0.000   7.000   0.000
 C10  C5 #10     C6 #11     H5       37  37  37   5     0     178.873     0.003   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H7       37  37  37   5     0    -179.768     0.000   0.000   7.000   0.000
 C11  O3 #4      C12 #17    H10       3   6   1   5     0      61.543     0.422   0.572   0.000  -0.304
 C11  O3 #4      C12 #17    H11       3   6   1   5     0     179.998     0.000   0.572   0.000  -0.304
 C11  O3 #4      C12 #17    H12       3   6   1   5     0     -61.546     0.422   0.572   0.000  -0.304
 C11  C1 #6      N1 #5      H4        3  22  10  28     0      69.802     0.000   0.000   0.000   0.000
 C11  C1 #6      C2 #7      H3        3  22  22   5     0    -144.789     0.150   0.000   0.000   0.236
 C11  C1 #6      C3 #8      H1        3  22  22   5     0     144.166     0.153   0.000   0.000   0.236
 C11  C1 #6      C3 #8      H2        3  22  22   5     0       2.320     0.235   0.000   0.000   0.236
 H1   C3 #8      C2 #7      H3        5  22  22   5     0      -1.376     0.236   0.000   0.000   0.236
 H2   C3 #8      C2 #7      H3        5  22  22   5     0     143.365     0.158   0.000   0.000   0.236
 H5   C6 #11     C7 #12     H6        5  37  37   5     0       0.077     0.000   0.000   7.000   0.000
 H6   C7 #12     C8 #13     H7        5  37  37   5     0       0.008     0.000   0.000   7.000   0.000
 H7   C8 #13     C9 #14     H8        5  37  37   5     0      -0.427     0.000   0.000   7.000   0.000
 H8   C9 #14     C10 #15    H9        5  37  37   5     0      -1.445     0.004   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    10.5737


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    28.500    24.702    54.200   -29.498    -1.786     5.584

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      CL1 #1      3.548   -0.082    0.352   -0.433   11.956  3.845  0.128 
 O2 #3      O1 #2       3.840   -0.060    0.022   -0.082   27.738  3.493  0.076 
 O3 #4      CL1 #1      3.722   -0.124    0.214   -0.338    8.605  3.866  0.132 
 N1 #5      CL1 #1      4.070   -0.137    0.110   -0.247    7.955  3.995  0.139 
 N1 #5      O2 #3       3.535   -0.062    0.132   -0.194   22.930  3.717  0.070 
 N1 #5      O3 #4       2.815    1.066    1.965   -0.900   21.645  3.742  0.071 
 C1 #6      O1 #2       2.821    1.076    1.943   -0.867   -7.368  3.776  0.066 
 C2 #7      O1 #2       4.078   -0.055    0.024   -0.079   -5.837  3.776  0.066 
 C2 #7      O2 #3       3.299    0.032    0.349   -0.316   -5.396  3.776  0.066 
 C2 #7      O3 #4       3.338    0.021    0.333   -0.312   -4.024  3.799  0.067 
 C3 #8      O1 #2       3.167    0.148    0.560   -0.412   11.768  3.776  0.066 
 C3 #8      O2 #3       2.936    0.615    1.286   -0.670    9.507  3.776  0.066 
 C3 #8      O3 #4       3.754   -0.067    0.078   -0.145    5.631  3.799  0.067 
 C4 #9      O2 #3       4.032   -0.057    0.028   -0.085  -25.218  3.776  0.066 
 C4 #9      O3 #4       3.652   -0.063    0.111   -0.174  -20.976  3.799  0.067 
 C4 #9      C2 #7       3.700   -0.048    0.172   -0.220    4.597  3.984  0.068 
 C4 #9      C3 #8       3.232    0.314    0.842   -0.528   -8.254  3.984  0.068 
 C5 #10     C1 #6       3.798   -0.046    0.172   -0.219    0.831  4.095  0.067 
 C5 #10     C3 #8       4.651   -0.045    0.013   -0.058   -1.218  4.095  0.067 
 C6 #11     O1 #2       2.822    1.555    2.568   -1.013    7.415  3.916  0.061 
 C6 #11     N1 #5       3.663   -0.022    0.242   -0.264    5.826  4.055  0.068 
 C7 #12     O1 #2       4.204   -0.052    0.024   -0.076    6.675  3.916  0.061 
 C7 #12     C4 #9       3.772   -0.041    0.188   -0.229   -5.316  4.095  0.067 
 C8 #13     C4 #9       4.285   -0.062    0.037   -0.099   -6.248  4.095  0.067 
 C8 #13     C5 #10      2.797    3.932    5.776   -1.843   -1.131  4.193  0.068 
 C9 #14     N1 #5       4.278   -0.062    0.034   -0.096    6.664  4.055  0.068 
 C9 #14     C4 #9       3.803   -0.047    0.170   -0.217   -5.273  4.095  0.067 
 C9 #14     C6 #11      2.792    4.005    5.871   -1.866    1.972  4.193  0.068 
 C10 #15    O1 #2       3.593   -0.034    0.179   -0.214    5.846  3.916  0.061 
 C10 #15    N1 #5       2.903    1.873    3.052   -1.179    7.326  4.055  0.068 
 C10 #15    C1 #6       4.364   -0.059    0.029   -0.088   -1.681  4.095  0.067 
 C10 #15    C7 #12      2.796    3.948    5.797   -1.848    1.969  4.193  0.068 
 C11 #16    CL1 #1      3.153    1.200    2.556   -1.357  -12.724  4.038  0.136 
 C11 #16    O1 #2       3.424   -0.026    0.223   -0.248  -39.228  3.776  0.066 
 C11 #16    C4 #9       3.258    0.269    0.770   -0.501   29.480  3.984  0.068 
 C11 #16    C5 #10      4.492   -0.053    0.020   -0.073    4.538  4.095  0.067 
 C12 #17    CL1 #1      4.606   -0.088    0.023   -0.111   -4.539  4.017  0.136 
 C12 #17    O2 #3       2.664    1.978    3.183   -1.205  -14.644  3.747  0.067 
 C12 #17    N1 #5       4.182   -0.061    0.030   -0.091  -12.722  3.914  0.070 
 C12 #17    C1 #6       3.673   -0.047    0.175   -0.222    2.791  3.961  0.068 
 H1 #18     CL1 #1      3.695   -0.053    0.056   -0.108   -1.512  3.713  0.053 
 H1 #18     O1 #2       2.958   -0.011    0.131   -0.142   -6.293  3.280  0.036 
 H1 #18     N1 #5       2.758    0.299    0.612   -0.313   -5.136  3.563  0.030 
 H1 #18     C4 #9       3.109    0.035    0.186   -0.151    5.717  3.633  0.027 
 H1 #18     C11 #16     3.503   -0.026    0.044   -0.070    5.047  3.633  0.027 
 H2 #19     CL1 #1      2.941    0.370    0.847   -0.477   -1.893  3.713  0.053 
 H2 #19     O2 #3       2.629    0.208    0.511   -0.304   -7.064  3.280  0.036 
 H2 #19     N1 #5       3.475   -0.029    0.041   -0.070   -4.091  3.563  0.030 
 H2 #19     C11 #16     2.768    0.345    0.665   -0.319    6.363  3.633  0.027 
 H3 #20     N1 #5       2.725    0.356    0.694   -0.338   -5.197  3.563  0.030 
 H3 #20     C4 #9       3.905   -0.023    0.011   -0.034    4.565  3.633  0.027 
 H3 #20     C11 #16     3.506   -0.026    0.043   -0.069    5.043  3.633  0.027 
 H3 #20     H1 #18      2.512    0.039    0.167   -0.128    0.972  2.970  0.022 
 H3 #20     H2 #19      3.104   -0.020    0.012   -0.032    0.790  2.970  0.022 
 H4 #21     C2 #7       2.948   -0.004    0.133   -0.136    3.912  3.299  0.033 
 H4 #21     C3 #8       3.388   -0.032    0.023   -0.055   -5.360  3.299  0.033 
 H4 #21     C5 #10      2.567    0.453    0.842   -0.389    3.035  3.403  0.031 
 H4 #21     C10 #15     2.631    0.320    0.651   -0.332   -6.873  3.403  0.031 
 H4 #21     C11 #16     2.874    0.019    0.179   -0.161   22.689  3.299  0.033 
 H4 #21     H3 #20      2.955   -0.019    0.010   -0.029    4.089  2.792  0.021 
 H5 #22     O1 #2       2.551    0.339    0.708   -0.369  -10.916  3.280  0.036 
 H5 #22     C4 #9       2.680    0.529    0.922   -0.393    7.442  3.633  0.027 
 H5 #22     C8 #13      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #22     C9 #14      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #22     C10 #15     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H6 #23     C5 #10      3.408   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H6 #23     C9 #14      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #23     C10 #15     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H6 #23     H5 #22      2.476    0.056    0.197   -0.141    2.219  2.970  0.022 
 H7 #24     C5 #10      3.884   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H7 #24     C6 #11      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H7 #24     C10 #15     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #24     H6 #23      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H8 #25     C5 #10      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H8 #25     C6 #11      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H8 #25     C7 #12      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #25     H7 #24      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H9 #26     N1 #5       2.657    0.498    0.895   -0.397  -10.653  3.563  0.030 
 H9 #26     C4 #9       2.777    0.330    0.643   -0.313    7.186  3.633  0.027 
 H9 #26     C6 #11      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H9 #26     C7 #12      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H9 #26     C8 #13      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #26     H4 #21      2.250    0.110    0.281   -0.171    8.011  2.792  0.021 
 H9 #26     H8 #25      2.463    0.063    0.209   -0.145    2.230  2.970  0.022 
 H10 #27    O2 #3       2.660    0.168    0.450   -0.282    0.000  3.280  0.036 
 H10 #27    C11 #16     2.633    0.655    1.095   -0.440    0.000  3.633  0.027 
 H11 #28    C11 #16     3.253   -0.004    0.109   -0.113    0.000  3.633  0.027 
 H12 #29    O2 #3       2.660    0.168    0.450   -0.282    0.000  3.280  0.036 
 H12 #29    C11 #16     2.633    0.655    1.095   -0.440    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CINVIE

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3        32    O4 #4        32
 O5 #5        32    O6 #6        32    O7 #7        32    O8 #8        32
 N1 #9        45    N2 #10       45    N3 #11       45    C1 #12        3
 C2 #13        1    C3 #14        1    C4 #15        1    C5 #16        2
 C6 #17        2    C7 #18       22    C8 #19       22    C9 #20       22
 C10 #21       1    H2 #22       21    H3 #23        5    H5 #24        5
 H7 #25        5    H81 #26       5    H82 #27       5    H91 #28       5
 H92 #29       5    H101 #30      5    H102 #31      5    H103 #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       OR     O3 #3       O2N    O4 #4       O2N 
 O5 #5       O2N    O6 #6       O2N    O7 #7       O2N    O8 #8       O2N 
 N1 #9       NO2    N2 #10      NO2    N3 #11      NO2    C1 #12      C=OR
 C2 #13      CR     C3 #14      CR     C4 #15      CR     C5 #16      C=C 
 C6 #17      C=C    C7 #18      CR3R   C8 #19      CR3R   C9 #20      CR3R
 C10 #21     CR     H2 #22      HOR    H3 #23      HC     H5 #24      HC  
 H7 #25      HC     H81 #26     HC     H82 #27     HC     H91 #28     HC  
 H92 #29     HC     H101 #30    HC     H102 #31    HC     H103 #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.680    O3 #3     -0.520    O4 #4     -0.520
 O5 #5     -0.520    O6 #6     -0.520    O7 #7     -0.520    O8 #8     -0.520
 N1 #9      0.800    N2 #10     0.800    N3 #11     0.836    C1 #12     0.495
 C2 #13     0.341    C3 #14     0.240    C4 #15     0.473    C5 #16    -0.288
 C6 #17     0.219    C7 #18    -0.195    C8 #19    -0.200    C9 #20    -0.200
 C10 #21    0.000    H2 #22     0.400    H3 #23     0.000    H5 #24     0.150
 H7 #25     0.100    H81 #26    0.100    H82 #27    0.100    H91 #28    0.100
 H92 #29    0.100    H101 #30   0.000    H102 #31   0.000    H103 #32   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    O6 #6      0.000    O7 #7      0.000    O8 #8      0.000
 N1 #9      0.000    N2 #10     0.000    N3 #11     0.000    C1 #12     0.000
 C2 #13     0.000    C3 #14     0.000    C4 #15     0.000    C5 #16     0.000
 C6 #17     0.000    C7 #18     0.000    C8 #19     0.000    C9 #20     0.000
 C10 #21    0.000    H2 #22     0.000    H3 #23     0.000    H5 #24     0.000
 H7 #25     0.000    H81 #26    0.000    H82 #27    0.000    H91 #28    0.000
 H92 #29    0.000    H101 #30   0.000    H102 #31   0.000    H103 #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     38.90984
 
 Bond Stretching          6.60663
 Angle Bending           10.94942
 Out-of-Plane Bending     0.22330
 Stretch-Bend             1.66675
 Bond Torsion
     Rotatable Bonds      5.90877
     Ring Bonds           6.19604
     Total Torsion       12.10481
 Nonbonded
     vdW Repulsion       88.34301
     vdW Attraction     -52.27371
     Net vdW             36.06930
 Electrostatic          -28.71038
 
     RMS gradient =  1.72E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #12         7    3     0      1.228    1.222    0.006     0.037    12.950
 O2 #2      C2 #13         6    1     0      1.432    1.418    0.014     0.068     5.047
 O2 #2      H2 #22         6   21     0      0.982    0.972    0.010     0.059     7.794
 O3 #3      N1 #9         32   45     0      1.236    1.233    0.003     0.006     9.420
 O4 #4      N1 #9         32   45     0      1.234    1.233    0.001     0.001     9.420
 O5 #5      N2 #10        32   45     0      1.238    1.233    0.005     0.015     9.420
 O6 #6      N2 #10        32   45     0      1.236    1.233    0.003     0.007     9.420
 O7 #7      N3 #11        32   45     0      1.236    1.233    0.003     0.008     9.420
 O8 #8      N3 #11        32   45     0      1.236    1.233    0.003     0.007     9.420
 N1 #9      C3 #14        45    1     0      1.520    1.480    0.040     0.411     3.844
 N2 #10     C4 #15        45    1     0      1.564    1.480    0.084     1.656     3.844
 N3 #11     C6 #17        45    2     0      1.438    1.430    0.008     0.021     4.725
 C1 #12     C2 #13         3    1     0      1.539    1.492    0.047     0.609     4.190
 C1 #12     C6 #17         3    2     1      1.476    1.468    0.008     0.019     4.565
 C2 #13     C3 #14         1    1     0      1.544    1.508    0.036     0.367     4.258
 C2 #13     C10 #21        1    1     0      1.534    1.508    0.026     0.196     4.258
 C3 #14     C4 #15         1    1     0      1.558    1.508    0.050     0.684     4.258
 C3 #14     H3 #23         1    5     0      1.099    1.093    0.006     0.012     4.766
 C4 #15     C5 #16         1    2     0      1.532    1.482    0.050     0.751     4.539
 C4 #15     C7 #18         1   22     0      1.551    1.482    0.069     1.290     4.286
 C5 #16     C6 #17         2    2     0      1.344    1.333    0.011     0.086     9.505
 C5 #16     H5 #24         2    5     0      1.092    1.083    0.009     0.029     5.170
 C7 #18     C8 #19        22   22     0      1.518    1.499    0.019     0.103     3.969
 C7 #18     C9 #20        22   22     0      1.519    1.499    0.020     0.105     3.969
 C7 #18     H7 #25        22    5     0      1.090    1.082    0.008     0.025     5.191
 C8 #19     C9 #20        22   22     0      1.499    1.499    0.000     0.000     3.969
 C8 #19     H81 #26       22    5     0      1.085    1.082    0.003     0.004     5.191
 C8 #19     H82 #27       22    5     0      1.087    1.082    0.005     0.009     5.191
 C9 #20     H91 #28       22    5     0      1.087    1.082    0.005     0.009     5.191
 C9 #20     H92 #29       22    5     0      1.084    1.082    0.002     0.002     5.191
 C10 #21    H101 #30       1    5     0      1.097    1.093    0.004     0.007     4.766
 C10 #21    H102 #31       1    5     0      1.091    1.093   -0.002     0.002     4.766
 C10 #21    H103 #32       1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     6.6066


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O2 #2      H2     1    6   21    0     107.663    106.503      1.160      0.023      0.793
 O3   N1 #9      O4    32   45   32    0     125.764    128.036     -2.272      0.169      1.467
 O3   N1 #9      C3    32   45    1    0     117.009    118.182     -1.173      0.038      1.260
 O4   N1 #9      C3    32   45    1    0     117.210    118.182     -0.972      0.026      1.260
 O5   N2 #10     O6    32   45   32    0     125.382    128.036     -2.654      0.231      1.467
 O5   N2 #10     C4    32   45    1    0     116.211    118.182     -1.971      0.109      1.260
 O6   N2 #10     C4    32   45    1    0     118.387    118.182      0.205      0.001      1.260
 O7   N3 #11     O8    32   45   32    0     125.949    128.036     -2.087      0.142      1.467
 O7   N3 #11     C6    32   45    2    0     117.384    118.082     -0.698      0.014      1.294
 O8   N3 #11     C6    32   45    2    0     116.500    118.082     -1.582      0.072      1.294
 O1   C1 #12     C2     7    3    1    0     120.132    124.410     -4.278      0.388      0.938
 O1   C1 #12     C6     7    3    2    1     123.358    122.623      0.735      0.011      0.936
 C2   C1 #12     C6     1    3    2    1     116.502    116.853     -0.351      0.003      1.106
 O2   C2 #13     C1     6    1    3    0     110.500    104.112      6.388      0.451      0.528
 O2   C2 #13     C3     6    1    1    0     109.511    108.133      1.378      0.041      0.992
 O2   C2 #13     C10    6    1    1    0     104.497    108.133     -3.636      0.295      0.992
 C1   C2 #13     C3     3    1    1    0     111.778    107.517      4.261      0.300      0.777
 C1   C2 #13     C10    3    1    1    0     107.459    107.517     -0.058      0.000      0.777
 C3   C2 #13     C10    1    1    1    0     112.846    109.608      3.238      0.191      0.851
 N1   C3 #14     C2    45    1    1    0     106.839    105.028      1.811      0.085      1.197
 N1   C3 #14     C4    45    1    1    0     110.083    105.028      5.055      0.647      1.197
 N1   C3 #14     H3    45    1    5    0     104.294    105.197     -0.903      0.013      0.741
 C2   C3 #14     C4     1    1    1    0     113.977    109.608      4.369      0.345      0.851
 C2   C3 #14     H3     1    1    5    0     109.682    110.549     -0.867      0.011      0.636
 C4   C3 #14     H3     1    1    5    0     111.424    110.549      0.875      0.011      0.636
 N2   C4 #15     C3    45    1    1    0     107.593    105.028      2.565      0.170      1.197
 N2   C4 #15     C5    45    1    2    0     109.550    103.978      5.572      0.806      1.232
 N2   C4 #15     C7    45    1   22    0     104.495    106.181     -1.686      0.074      1.182
 C3   C4 #15     C5     1    1    2    0     112.240    109.445      2.795      0.124      0.736
 C3   C4 #15     C7     1    1   22    0     110.166    110.125      0.041      0.000      1.001
 C5   C4 #15     C7     2    1   22    0     112.399    114.020     -1.621      0.055      0.942
 C4   C5 #16     C6     1    2    2    0     123.455    122.141      1.314      0.025      0.672
 C4   C5 #16     H5     1    2    5    0     116.995    120.108     -3.113      0.097      0.446
 C6   C5 #16     H5     2    2    5    0     119.542    121.004     -1.462      0.025      0.535
 N3   C6 #17     C1    45    2    3    1     118.421    112.401      6.020      0.820      1.077
 N3   C6 #17     C5    45    2    2    0     117.989    109.231      8.758      1.885      1.194
 C1   C6 #17     C5     3    2    2    1     123.466    111.297     12.169      1.619      0.545
 C4   C7 #18     C8     1   22   22    0     120.977    118.246      2.731      0.140      0.871
 C4   C7 #18     C9     1   22   22    0     124.720    118.246      6.474      0.764      0.871
 C4   C7 #18     H7     1   22    5    0     111.500    111.788     -0.288      0.001      0.604
 C8   C7 #18     C9    22   22   22    3      59.143     60.000     -0.857      0.003      0.171
 C8   C7 #18     H7    22   22    5    0     114.214    117.875     -3.661      0.176      0.583
 C9   C7 #18     H7    22   22    5    0     116.766    117.875     -1.109      0.016      0.583
 C7   C8 #19     C9    22   22   22    3      60.433     60.000      0.433      0.001      0.171
 C7   C8 #19     H81   22   22    5    0     120.322    117.875      2.447      0.075      0.583
 C7   C8 #19     H82   22   22    5    0     117.867    117.875     -0.008      0.000      0.583
 C9   C8 #19     H81   22   22    5    0     117.931    117.875      0.056      0.000      0.583
 C9   C8 #19     H82   22   22    5    0     117.885    117.875      0.010      0.000      0.583
 H81  C8 #19     H82    5   22    5    0     112.928    114.938     -2.010      0.022      0.242
 C7   C9 #20     C8    22   22   22    3      60.423     60.000      0.423      0.001      0.171
 C7   C9 #20     H91   22   22    5    0     117.959    117.875      0.084      0.000      0.583
 C7   C9 #20     H92   22   22    5    0     121.709    117.875      3.834      0.183      0.583
 C8   C9 #20     H91   22   22    5    0     117.301    117.875     -0.574      0.004      0.583
 C8   C9 #20     H92   22   22    5    0     116.939    117.875     -0.936      0.011      0.583
 H91  C9 #20     H92    5   22    5    0     112.842    114.938     -2.096      0.024      0.242
 C2   C10 #21    H101   1    1    5    0     110.575    110.549      0.026      0.000      0.636
 C2   C10 #21    H102   1    1    5    0     112.968    110.549      2.419      0.080      0.636
 C2   C10 #21    H103   1    1    5    0     111.031    110.549      0.482      0.003      0.636
 H101 C10 #21    H102   5    1    5    0     106.590    108.836     -2.246      0.058      0.516
 H101 C10 #21    H103   5    1    5    0     106.328    108.836     -2.508      0.072      0.516
 H102 C10 #21    H103   5    1    5    0     109.042    108.836      0.206      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.9494


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O2 #2      H2     1    6   21    0     107.663      1.160      0.014      0.010      0.256
 H2   O2 #2      C2    21    6    1    0     107.663      1.160      0.010      0.004      0.143
 O3   N1 #9      O4    32   45   32    0     125.764     -2.272      0.003     -0.005      0.300
 O4   N1 #9      O3    32   45   32    0     125.764     -2.272      0.001     -0.001      0.300
 O3   N1 #9      C3    32   45    1    0     117.009     -1.173      0.003     -0.003      0.300
 C3   N1 #9      O3     1   45   32    0     117.009     -1.173      0.040     -0.035      0.300
 O4   N1 #9      C3    32   45    1    0     117.210     -0.972      0.001     -0.001      0.300
 C3   N1 #9      O4     1   45   32    0     117.210     -0.972      0.040     -0.029      0.300
 O5   N2 #10     O6    32   45   32    0     125.382     -2.654      0.005     -0.010      0.300
 O6   N2 #10     O5    32   45   32    0     125.382     -2.654      0.003     -0.006      0.300
 O5   N2 #10     C4    32   45    1    0     116.211     -1.971      0.005     -0.007      0.300
 C4   N2 #10     O5     1   45   32    0     116.211     -1.971      0.084     -0.125      0.300
 O6   N2 #10     C4    32   45    1    0     118.387      0.205      0.003      0.001      0.300
 C4   N2 #10     O6     1   45   32    0     118.387      0.205      0.084      0.013      0.300
 O7   N3 #11     O8    32   45   32    0     125.949     -2.087      0.003     -0.005      0.300
 O8   N3 #11     O7    32   45   32    0     125.949     -2.087      0.003     -0.005      0.300
 O7   N3 #11     C6    32   45    2    0     117.384     -0.698      0.003     -0.002      0.300
 C6   N3 #11     O7     2   45   32    0     117.384     -0.698      0.008     -0.004      0.300
 O8   N3 #11     C6    32   45    2    0     116.500     -1.582      0.003     -0.004      0.300
 C6   N3 #11     O8     2   45   32    0     116.500     -1.582      0.008     -0.009      0.300
 O1   C1 #12     C2     7    3    1    0     120.132     -4.278      0.006     -0.059      0.856
 C2   C1 #12     O1     1    3    7    0     120.132     -4.278      0.047     -0.078      0.154
 O1   C1 #12     C6     7    3    2    1     123.358      0.735      0.006      0.009      0.794
 C6   C1 #12     O1     2    3    7    1     123.358      0.735      0.008      0.003      0.214
 C2   C1 #12     C6     1    3    2    2     116.502     -0.351      0.047     -0.010      0.246
 C6   C1 #12     C2     2    3    1    2     116.502     -0.351      0.008     -0.003      0.409
 O2   C2 #13     C1     6    1    3    0     110.500      6.388      0.014      0.102      0.456
 C1   C2 #13     O2     3    1    6    0     110.500      6.388      0.047     -0.027     -0.036
 O2   C2 #13     C3     6    1    1    0     109.511      1.378      0.014      0.020      0.417
 C3   C2 #13     O2     1    1    6    0     109.511      1.378      0.036      0.021      0.173
 O2   C2 #13     C10    6    1    1    0     104.497     -3.636      0.014     -0.053      0.417
 C10  C2 #13     O2     1    1    6    0     104.497     -3.636      0.026     -0.041      0.173
 C1   C2 #13     C3     3    1    1    0     111.778      4.261      0.047      0.046      0.092
 C3   C2 #13     C1     1    1    3    0     111.778      4.261      0.036      0.081      0.211
 C1   C2 #13     C10    3    1    1    0     107.459     -0.058      0.047     -0.001      0.092
 C10  C2 #13     C1     1    1    3    0     107.459     -0.058      0.026     -0.001      0.211
 C3   C2 #13     C10    1    1    1    0     112.846      3.238      0.036      0.060      0.206
 C10  C2 #13     C3     1    1    1    0     112.846      3.238      0.026      0.043      0.206
 N1   C3 #14     C2    45    1    1    0     106.839      1.811      0.040      0.055      0.300
 C2   C3 #14     N1     1    1   45    0     106.839      1.811      0.036      0.049      0.300
 N1   C3 #14     C4    45    1    1    0     110.083      5.055      0.040      0.153      0.300
 C4   C3 #14     N1     1    1   45    0     110.083      5.055      0.050      0.189      0.300
 N1   C3 #14     H3    45    1    5    0     104.294     -0.903      0.040     -0.027      0.300
 H3   C3 #14     N1     5    1   45    0     104.294     -0.903      0.006     -0.001      0.100
 C2   C3 #14     C4     1    1    1    0     113.977      4.369      0.036      0.081      0.206
 C4   C3 #14     C2     1    1    1    0     113.977      4.369      0.050      0.112      0.206
 C2   C3 #14     H3     1    1    5    0     109.682     -0.867      0.036     -0.018      0.227
 H3   C3 #14     C2     5    1    1    0     109.682     -0.867      0.006     -0.001      0.070
 C4   C3 #14     H3     1    1    5    0     111.424      0.875      0.050      0.025      0.227
 H3   C3 #14     C4     5    1    1    0     111.424      0.875      0.006      0.001      0.070
 N2   C4 #15     C3    45    1    1    0     107.593      2.565      0.084      0.162      0.300
 C3   C4 #15     N2     1    1   45    0     107.593      2.565      0.050      0.096      0.300
 N2   C4 #15     C5    45    1    2    0     109.550      5.572      0.084      0.353      0.300
 C5   C4 #15     N2     2    1   45    0     109.550      5.572      0.050      0.212      0.300
 N2   C4 #15     C7    45    1   22    0     104.495     -1.686      0.084     -0.107      0.300
 C7   C4 #15     N2    22    1   45    0     104.495     -1.686      0.069     -0.088      0.300
 C3   C4 #15     C5     1    1    2    0     112.240      2.795      0.050      0.047      0.136
 C5   C4 #15     C3     2    1    1    0     112.240      2.795      0.050      0.070      0.197
 C3   C4 #15     C7     1    1   22    0     110.166      0.041      0.050      0.002      0.300
 C7   C4 #15     C3    22    1    1    0     110.166      0.041      0.069      0.002      0.300
 C5   C4 #15     C7     2    1   22    0     112.399     -1.621      0.050     -0.062      0.300
 C7   C4 #15     C5    22    1    2    0     112.399     -1.621      0.069     -0.085      0.300
 C4   C5 #16     C6     1    2    2    0     123.455      1.314      0.050      0.034      0.203
 C6   C5 #16     C4     2    2    1    0     123.455      1.314      0.011      0.008      0.207
 C4   C5 #16     H5     1    2    5    0     116.995     -3.113      0.050     -0.085      0.215
 H5   C5 #16     C4     5    2    1    0     116.995     -3.113      0.009     -0.009      0.128
 C6   C5 #16     H5     2    2    5    0     119.542     -1.462      0.011     -0.009      0.207
 H5   C5 #16     C6     5    2    2    0     119.542     -1.462      0.009     -0.005      0.157
 N3   C6 #17     C1    45    2    3    1     118.421      6.020      0.008      0.036      0.300
 C1   C6 #17     N3     3    2   45    1     118.421      6.020      0.008      0.035      0.300
 N3   C6 #17     C5    45    2    2    0     117.989      8.758      0.008      0.053      0.300
 C5   C6 #17     N3     2    2   45    0     117.989      8.758      0.011      0.075      0.300
 C1   C6 #17     C5     3    2    2    2     123.466     12.169      0.008      0.026      0.112
 C5   C6 #17     C1     2    2    3    2     123.466     12.169      0.011      0.054      0.155
 C4   C7 #18     C8     1   22   22    0     120.977      2.731      0.069      0.095      0.199
 C8   C7 #18     C4    22   22    1    0     120.977      2.731      0.019      0.005      0.039
 C4   C7 #18     C9     1   22   22    0     124.720      6.474      0.069      0.224      0.199
 C9   C7 #18     C4    22   22    1    0     124.720      6.474      0.020      0.012      0.039
 C4   C7 #18     H7     1   22    5    0     111.500     -0.288      0.069     -0.003      0.067
 H7   C7 #18     C4     5   22    1    0     111.500     -0.288      0.008     -0.001      0.174
 C8   C7 #18     H7    22   22    5    0     114.214     -3.661      0.019     -0.019      0.108
 H7   C7 #18     C8     5   22   22    0     114.214     -3.661      0.008     -0.014      0.181
 C9   C7 #18     H7    22   22    5    0     116.766     -1.109      0.020     -0.006      0.108
 H7   C7 #18     C9     5   22   22    0     116.766     -1.109      0.008     -0.004      0.181
 C7   C8 #19     H81   22   22    5    0     120.322      2.447      0.019      0.013      0.108
 H81  C8 #19     C7     5   22   22    0     120.322      2.447      0.003      0.004      0.181
 C7   C8 #19     H82   22   22    5    0     117.867     -0.008      0.019      0.000      0.108
 H82  C8 #19     C7     5   22   22    0     117.867     -0.008      0.005      0.000      0.181
 C9   C8 #19     H81   22   22    5    0     117.931      0.056      0.000      0.000      0.108
 H81  C8 #19     C9     5   22   22    0     117.931      0.056      0.003      0.000      0.181
 C9   C8 #19     H82   22   22    5    0     117.885      0.010      0.000      0.000      0.108
 H82  C8 #19     C9     5   22   22    0     117.885      0.010      0.005      0.000      0.181
 H81  C8 #19     H82    5   22    5    0     112.928     -2.010      0.003     -0.004      0.254
 H82  C8 #19     H81    5   22    5    0     112.928     -2.010      0.005     -0.006      0.254
 C7   C9 #20     H91   22   22    5    0     117.959      0.084      0.020      0.000      0.108
 H91  C9 #20     C7     5   22   22    0     117.959      0.084      0.005      0.000      0.181
 C7   C9 #20     H92   22   22    5    0     121.709      3.834      0.020      0.020      0.108
 H92  C9 #20     C7     5   22   22    0     121.709      3.834      0.002      0.004      0.181
 C8   C9 #20     H91   22   22    5    0     117.301     -0.574      0.000      0.000      0.108
 H91  C9 #20     C8     5   22   22    0     117.301     -0.574      0.005     -0.001      0.181
 C8   C9 #20     H92   22   22    5    0     116.939     -0.936      0.000      0.000      0.108
 H92  C9 #20     C8     5   22   22    0     116.939     -0.936      0.002     -0.001      0.181
 H91  C9 #20     H92    5   22    5    0     112.842     -2.096      0.005     -0.007      0.254
 H92  C9 #20     H91    5   22    5    0     112.842     -2.096      0.002     -0.003      0.254
 C2   C10 #21    H101   1    1    5    0     110.575      0.026      0.026      0.000      0.227
 H101 C10 #21    C2     5    1    1    0     110.575      0.026      0.004      0.000      0.070
 C2   C10 #21    H102   1    1    5    0     112.968      2.419      0.026      0.036      0.227
 H102 C10 #21    C2     5    1    1    0     112.968      2.419     -0.002     -0.001      0.070
 C2   C10 #21    H103   1    1    5    0     111.031      0.482      0.026      0.007      0.227
 H103 C10 #21    C2     5    1    1    0     111.031      0.482      0.003      0.000      0.070
 H101 C10 #21    H102   5    1    5    0     106.590     -2.246      0.004     -0.003      0.115
 H102 C10 #21    H101   5    1    5    0     106.590     -2.246     -0.002      0.001      0.115
 H101 C10 #21    H103   5    1    5    0     106.328     -2.508      0.004     -0.003      0.115
 H103 C10 #21    H101   5    1    5    0     106.328     -2.508      0.003     -0.002      0.115
 H102 C10 #21    H103   5    1    5    0     109.042      0.206     -0.002      0.000      0.115
 H103 C10 #21    H102   5    1    5    0     109.042      0.206      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.6667


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   N1   O4   C3 #14        32 45 32  1        -1.366       0.006      0.150
 O3   N1   C3   O4 #4         32 45  1 32         1.244       0.005      0.150
 O4   N1   C3   O3 #3         32 45  1 32        -1.246       0.005      0.150
 O5   N2   O6   C4 #15        32 45 32  1         1.479       0.007      0.150
 O5   N2   C4   O6 #6         32 45  1 32        -1.344       0.006      0.150
 O6   N2   C4   O5 #5         32 45  1 32         1.370       0.006      0.150
 O7   N3   O8   C6 #17        32 45 32  2         4.331       0.062      0.150
 O7   N3   C6   O8 #8         32 45  2 32        -3.948       0.051      0.150
 O8   N3   C6   O7 #7         32 45  2 32         3.917       0.050      0.150
 O1   C1   C2   C6 #17         7  3  1  2         0.901       0.002      0.138
 O1   C1   C6   C2 #13         7  3  2  1        -0.933       0.003      0.138
 C2   C1   C6   O1 #1          1  3  2  7         0.871       0.002      0.138
 C4   C5   C6   H5 #24         1  2  2  5        -0.910       0.000      0.013
 C4   C5   H5   C6 #17         1  2  5  2         0.852       0.000      0.013
 C6   C5   H5   C4 #15         2  2  5  1        -0.873       0.000      0.013
 N3   C6   C1   C5 #16        45  2  3  2         3.454       0.005      0.020
 N3   C6   C5   C1 #12        45  2  2  3        -3.440       0.005      0.020
 C1   C6   C5   N3 #11         3  2  2 45         3.642       0.006      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2233


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #12     C2 #13     O2        7   3   1   6     0      23.166    -0.360  -0.395   0.730  -0.139
 O1   C1 #12     C2 #13     C3        7   3   1   1     0     145.399     0.319   0.825   0.139   0.325
 O1   C1 #12     C2 #13     C10       7   3   1   1     0     -90.272     0.714   0.825   0.139   0.325
 O1   C1 #12     C6 #17     N3        7   3   2  45     1      13.869     0.144   0.000   2.500   0.000
 O1   C1 #12     C6 #17     C5        7   3   2   2     1    -170.273     0.059   0.362   1.978   0.000
 O2   C2 #13     C1 #12     C6        6   1   3   2     2    -157.840     0.176   0.000   0.500   0.350
 O2   C2 #13     C3 #14     N1        6   1   1  45     0      51.266     0.015   0.000   0.000   0.300
 O2   C2 #13     C3 #14     C4        6   1   1   1     0     173.087     0.038  -0.688   1.757   0.477
 O2   C2 #13     C3 #14     H3        6   1   1   5     0     -61.206     0.339  -0.654   1.072   0.279
 O2   C2 #13     C10 #21    H101      6   1   1   5     0     -46.385     0.043  -0.654   1.072   0.279
 O2   C2 #13     C10 #21    H102      6   1   1   5     0    -165.747     0.092  -0.654   1.072   0.279
 O2   C2 #13     C10 #21    H103      6   1   1   5     0      71.392     0.556  -0.654   1.072   0.279
 O3   N1 #9      C3 #14     C2       32  45   1   1     0      67.167     0.003   0.000   0.000   0.100
 O3   N1 #9      C3 #14     C4       32  45   1   1     0     -57.078     0.001   0.000   0.000   0.100
 O3   N1 #9      C3 #14     H3       32  45   1   5     0    -176.714     0.001   0.000   0.000   0.125
 O4   N1 #9      C3 #14     C2       32  45   1   1     0    -114.232     0.098   0.000   0.000   0.100
 O4   N1 #9      C3 #14     C4       32  45   1   1     0     121.523     0.100   0.000   0.000   0.100
 O4   N1 #9      C3 #14     H3       32  45   1   5     0       1.887     0.125   0.000   0.000   0.125
 O5   N2 #10     C4 #15     C3       32  45   1   1     0     -55.455     0.001   0.000   0.000   0.100
 O5   N2 #10     C4 #15     C5       32  45   1   2     0    -177.728     0.000   0.000   0.000   0.100
 O5   N2 #10     C4 #15     C7       32  45   1  22     0      61.644     0.000   0.000   0.000   0.100
 O6   N2 #10     C4 #15     C3       32  45   1   1     0     126.073     0.097   0.000   0.000   0.100
 O6   N2 #10     C4 #15     C5       32  45   1   2     0       3.800     0.099   0.000   0.000   0.100
 O6   N2 #10     C4 #15     C7       32  45   1  22     0    -116.829     0.099   0.000   0.000   0.100
 O7   N3 #11     C6 #17     C1       32  45   2   3     2    -128.932     1.089   0.000   1.800   0.000
 O7   N3 #11     C6 #17     C5       32  45   2   2     0      54.980     1.484   0.000   2.212   0.000
 O8   N3 #11     C6 #17     C1       32  45   2   3     2      55.480     1.222   0.000   1.800   0.000
 O8   N3 #11     C6 #17     C5       32  45   2   2     0    -120.608     1.639   0.000   2.212   0.000
 N1   C3 #14     C2 #13     C1       45   1   1   3     0     -71.532     0.027   0.000   0.000   0.300
 N1   C3 #14     C2 #13     C10      45   1   1   1     0     167.209     0.032   0.000   0.000   0.300
 N1   C3 #14     C4 #15     N2       45   1   1  45     0     -39.917     0.076   0.000   0.000   0.300
 N1   C3 #14     C4 #15     C5       45   1   1   2     0      80.675     0.080   0.000   0.000   0.300
 N1   C3 #14     C4 #15     C7       45   1   1  22     0    -153.257     0.125   0.000   0.000   0.300
 N2   C4 #15     C3 #14     C2       45   1   1   1     0    -159.929     0.075   0.000   0.000   0.300
 N2   C4 #15     C3 #14     H3       45   1   1   5     0      75.288     0.046   0.000   0.000   0.300
 N2   C4 #15     C5 #16     C6       45   1   2   2     0     133.459    -0.573   0.000   0.000  -0.650
 N2   C4 #15     C5 #16     H5       45   1   2   5     0     -47.562     0.000   0.000   0.000   0.000
 N2   C4 #15     C7 #18     C8       45   1  22  22     0      62.320     0.001   0.000   0.000   0.236
 N2   C4 #15     C7 #18     C9       45   1  22  22     0     134.151     0.205   0.000   0.000   0.236
 N2   C4 #15     C7 #18     H7       45   1  22   5     0     -76.325     0.041   0.000   0.000   0.236
 N3   C6 #17     C1 #12     C2       45   2   3   1     1    -165.089     0.166   0.000   2.500   0.000
 N3   C6 #17     C5 #16     C4       45   2   2   1     0     176.343     0.049   0.000  12.000   0.000
 N3   C6 #17     C5 #16     H5       45   2   2   5     0      -2.611     0.025   0.000  12.000   0.000
 C1   C2 #13     O2 #2      H2        3   1   6  21     0     -31.975    -1.865  -1.652  -1.660   0.283
 C1   C2 #13     C3 #14     C4        3   1   1   1     0      50.289    -0.029   0.066  -0.156   0.143
 C1   C2 #13     C3 #14     H3        3   1   1   5     0     175.996     0.000  -0.256   0.058   0.000
 C1   C2 #13     C10 #21    H101      3   1   1   5     0      71.035    -0.118  -0.256   0.058   0.000
 C1   C2 #13     C10 #21    H102      3   1   1   5     0     -48.326    -0.181  -0.256   0.058   0.000
 C1   C2 #13     C10 #21    H103      3   1   1   5     0    -171.187     0.000  -0.256   0.058   0.000
 C1   C6 #17     C5 #16     C4        3   2   2   1     0       0.468     0.001   0.000  12.000   0.000
 C1   C6 #17     C5 #16     H5        3   2   2   5     0    -178.486     0.008   0.000  12.000   0.000
 C2   C1 #12     C6 #17     C5        1   3   2   2     1      10.770    -0.717  -0.325   1.553  -0.487
 C2   C3 #14     C4 #15     C5        1   1   1   2     0     -39.337     0.069  -0.295   0.438   0.584
 C2   C3 #14     C4 #15     C7        1   1   1  22     0      86.731     0.124   0.000   0.000   0.300
 C3   C2 #13     O2 #2      H2        1   1   6  21     0    -155.529     0.131   0.000   0.270   0.237
 C3   C2 #13     C1 #12     C6        1   1   3   2     2     -35.608     0.294   0.000   0.500   0.350
 C3   C2 #13     C10 #21    H101      1   1   1   5     0    -165.285     0.007   0.639  -0.630   0.264
 C3   C2 #13     C10 #21    H102      1   1   1   5     0      75.354    -0.149   0.639  -0.630   0.264
 C3   C2 #13     C10 #21    H103      1   1   1   5     0     -47.507     0.220   0.639  -0.630   0.264
 C3   C4 #15     C5 #16     C6        1   1   2   2     0      14.005    -1.020  -0.494   0.274  -0.630
 C3   C4 #15     C5 #16     H5        1   1   2   5     0    -167.017     0.041   0.075   0.000   0.358
 C3   C4 #15     C7 #18     C8        1   1  22  22     0     177.630     0.001   0.000   0.000   0.236
 C3   C4 #15     C7 #18     C9        1   1  22  22     0    -110.538     0.222   0.000   0.000   0.236
 C3   C4 #15     C7 #18     H7        1   1  22   5     0      38.986     0.065   0.000   0.000   0.236
 C4   C3 #14     C2 #13     C10       1   1   1   1     0     -70.970     0.704   0.103   0.681   0.332
 C4   C7 #18     C8 #19     C9        1  22  22  22     0     114.531     0.231   0.000   0.000   0.236
 C4   C7 #18     C8 #19     H81       1  22  22   5     0       7.549     0.227   0.000   0.000   0.236
 C4   C7 #18     C8 #19     H82       1  22  22   5     0    -137.512     0.190   0.000   0.000   0.236
 C4   C7 #18     C9 #20     C8        1  22  22  22     0    -108.387     0.215   0.000   0.000   0.236
 C4   C7 #18     C9 #20     H91       1  22  22   5     0     144.406     0.152   0.000   0.000   0.236
 C4   C7 #18     C9 #20     H92       1  22  22   5     0      -3.217     0.234   0.000   0.000   0.236
 C5   C4 #15     C3 #14     H3        2   1   1   5     0    -164.119    -0.001   0.321  -0.411   0.144
 C5   C4 #15     C7 #18     C8        2   1  22  22     0     -56.391     0.002   0.000   0.000   0.236
 C5   C4 #15     C7 #18     C9        2   1  22  22     0      15.440     0.199   0.000   0.000   0.236
 C5   C4 #15     C7 #18     H7        2   1  22   5     0     164.964     0.035   0.000   0.000   0.236
 C6   C1 #12     C2 #13     C10       2   3   1   1     2      88.722     0.663   0.000   0.500   0.350
 C6   C5 #16     C4 #15     C7        2   2   1  22     0    -110.841    -0.613   0.000   0.000  -0.650
 C7   C4 #15     C3 #14     H3       22   1   1   5     0     -38.051     0.089   0.000   0.000   0.300
 C7   C4 #15     C5 #16     H5       22   1   2   5     0      68.137     0.000   0.000   0.000   0.000
 C7   C8 #19     C9 #20     H91      22  22  22   5     0     108.283     0.214   0.000   0.000   0.236
 C7   C8 #19     C9 #20     H92      22  22  22   5     0    -112.924     0.228   0.000   0.000   0.236
 C7   C9 #20     C8 #19     H81      22  22  22   5     0     110.868     0.223   0.000   0.000   0.236
 C7   C9 #20     C8 #19     H82      22  22  22   5     0    -107.927     0.213   0.000   0.000   0.236
 C8   C7 #18     C9 #20     H91      22  22  22   5     0    -107.207     0.211   0.000   0.000   0.236
 C8   C7 #18     C9 #20     H92      22  22  22   5     0     105.169     0.202   0.000   0.000   0.236
 C8   C9 #20     C7 #18     H7       22  22  22   5     0     103.518     0.195   0.000   0.000   0.236
 C9   C7 #18     C8 #19     H81      22  22  22   5     0    -106.982     0.210   0.000   0.000   0.236
 C9   C7 #18     C8 #19     H82      22  22  22   5     0     107.957     0.213   0.000   0.000   0.236
 C9   C8 #19     C7 #18     H7       22  22  22   5     0    -107.850     0.213   0.000   0.000   0.236
 C10  C2 #13     O2 #2      H2        1   1   6  21     0      83.335     0.344   0.000   0.270   0.237
 C10  C2 #13     C3 #14     H3        1   1   1   5     0      54.737     0.089   0.639  -0.630   0.264
 H7   C7 #18     C8 #19     H81       5  22  22   5     0     145.168     0.148   0.000   0.000   0.236
 H7   C7 #18     C8 #19     H82       5  22  22   5     0       0.107     0.236   0.000   0.000   0.236
 H7   C7 #18     C9 #20     H91       5  22  22   5     0      -3.689     0.234   0.000   0.000   0.236
 H7   C7 #18     C9 #20     H92       5  22  22   5     0    -151.313     0.110   0.000   0.000   0.236
 H81  C8 #19     C9 #20     H91       5  22  22   5     0    -140.849     0.172   0.000   0.000   0.236
 H81  C8 #19     C9 #20     H92       5  22  22   5     0      -2.056     0.235   0.000   0.000   0.236
 H82  C8 #19     C9 #20     H91       5  22  22   5     0       0.356     0.236   0.000   0.000   0.236
 H82  C8 #19     C9 #20     H92       5  22  22   5     0     139.149     0.181   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    12.1048


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.268    36.069    88.343   -52.274   -28.710     5.909

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.714    0.829    1.659   -0.830   34.920  3.526  0.076 
 O3 #3      O1 #1       3.520   -0.076    0.087   -0.163   27.567  3.559  0.076 
 O3 #3      O2 #2       3.287   -0.041    0.230   -0.271   35.190  3.590  0.076 
 O4 #4      O2 #2       3.223   -0.016    0.292   -0.307   35.875  3.590  0.076 
 O5 #5      O3 #3       3.662   -0.076    0.066   -0.141   24.189  3.620  0.076 
 O5 #5      O4 #4       3.154    0.044    0.418   -0.374   28.027  3.620  0.076 
 O6 #6      O3 #3       3.307   -0.038    0.237   -0.275   26.748  3.620  0.076 
 O6 #6      O4 #4       4.101   -0.052    0.015   -0.067   21.633  3.620  0.076 
 O7 #7      O1 #1       3.788   -0.067    0.034   -0.101   25.645  3.559  0.076 
 O8 #8      O1 #1       2.989    0.166    0.638   -0.472   32.391  3.559  0.076 
 N1 #9      O1 #1       3.875   -0.066    0.053   -0.119  -38.571  3.805  0.067 
 N1 #9      O2 #2       2.747    1.840    3.012   -1.173  -48.432  3.827  0.069 
 N1 #9      O5 #5       3.010    0.604    1.295   -0.691  -45.131  3.850  0.070 
 N1 #9      O6 #6       3.427   -0.001    0.298   -0.299  -39.725  3.850  0.070 
 N2 #10     O3 #3       3.056    0.475    1.102   -0.627  -44.468  3.850  0.070 
 N2 #10     O4 #4       3.342    0.049    0.400   -0.351  -40.710  3.850  0.070 
 N2 #10     N1 #9       2.741    3.440    5.171   -1.731   57.092  4.028  0.072 
 N3 #11     O1 #1       2.859    1.021    1.876   -0.855  -40.780  3.805  0.067 
 N3 #11     O3 #3       4.083   -0.062    0.033   -0.095  -34.909  3.850  0.070 
 C1 #12     O3 #3       2.866    1.069    1.952   -0.882  -29.290  3.823  0.068 
 C1 #12     O4 #4       4.179   -0.055    0.021   -0.076  -20.194  3.823  0.068 
 C1 #12     O7 #7       3.467   -0.027    0.232   -0.258  -18.214  3.823  0.068 
 C1 #12     O8 #8       2.920    0.829    1.611   -0.782  -21.566  3.823  0.068 
 C1 #12     N1 #9       3.061    0.846    1.645   -0.799   31.666  4.006  0.070 
 C1 #12     N2 #10      4.276   -0.061    0.030   -0.091   30.362  4.006  0.070 
 C2 #13     O3 #3       2.920    0.755    1.510   -0.754  -14.869  3.795  0.069 
 C2 #13     O4 #4       3.336    0.021    0.341   -0.320  -13.044  3.795  0.069 
 C2 #13     O5 #5       4.398   -0.042    0.010   -0.052  -13.239  3.795  0.069 
 C2 #13     O8 #8       4.275   -0.049    0.015   -0.063  -13.616  3.795  0.069 
 C2 #13     N2 #10      3.902   -0.069    0.091   -0.160   17.187  3.984  0.070 
 C2 #13     N3 #11      3.869   -0.068    0.101   -0.169   18.109  3.984  0.070 
 C3 #14     O1 #1       3.624   -0.064    0.101   -0.165   -9.280  3.747  0.067 
 C3 #14     O5 #5       2.869    0.966    1.811   -0.845  -10.657  3.795  0.069 
 C3 #14     O6 #6       3.488   -0.041    0.199   -0.239   -8.792  3.795  0.069 
 C3 #14     N3 #11      4.334   -0.057    0.023   -0.080   15.205  3.984  0.070 
 C4 #15     O1 #1       4.222   -0.047    0.014   -0.061  -20.974  3.747  0.067 
 C4 #15     O2 #2       3.835   -0.067    0.055   -0.122  -20.635  3.771  0.068 
 C4 #15     O3 #3       2.906    0.809    1.586   -0.778  -20.738  3.795  0.069 
 C4 #15     O4 #4       3.447   -0.029    0.229   -0.258  -17.531  3.795  0.069 
 C4 #15     O7 #7       4.332   -0.046    0.012   -0.058  -18.654  3.795  0.069 
 C4 #15     N3 #11      3.833   -0.066    0.114   -0.180   25.374  3.984  0.070 
 C4 #15     C1 #12      3.003    0.913    1.727   -0.814   19.099  3.961  0.068 
 C5 #16     O1 #1       3.598   -0.035    0.176   -0.212   11.216  3.916  0.061 
 C5 #16     O2 #2       4.253   -0.052    0.023   -0.075   15.124  3.936  0.063 
 C5 #16     O3 #3       3.033    0.741    1.460   -0.719   16.143  3.955  0.064 
 C5 #16     O4 #4       4.393   -0.048    0.016   -0.065   11.200  3.955  0.064 
 C5 #16     O5 #5       3.661   -0.043    0.170   -0.213   10.057  3.955  0.064 
 C5 #16     O6 #6       2.690    3.082    4.629   -1.548   13.624  3.955  0.064 
 C5 #16     O7 #7       2.842    1.701    2.791   -1.090   12.907  3.955  0.064 
 C5 #16     O8 #8       3.292    0.175    0.599   -0.424   11.168  3.955  0.064 
 C5 #16     N1 #9       3.235    0.548    1.207   -0.659  -17.474  4.115  0.069 
 C5 #16     C2 #13      2.924    1.782    2.918   -1.136   -8.229  4.075  0.067 
 C6 #17     O2 #2       3.756   -0.057    0.113   -0.170   -9.736  3.936  0.063 
 C6 #17     O3 #3       3.016    0.802    1.547   -0.745  -12.323  3.955  0.064 
 C6 #17     O6 #6       3.830   -0.062    0.097   -0.159   -9.737  3.955  0.064 
 C6 #17     N1 #9       3.432    0.179    0.629   -0.450   16.688  4.115  0.069 
 C6 #17     N2 #10      3.678   -0.008    0.280   -0.288   11.691  4.115  0.069 
 C6 #17     C3 #14      2.898    1.979    3.184   -1.205    4.441  4.075  0.067 
 C7 #18     O3 #3       4.417   -0.043    0.010   -0.053    7.538  3.823  0.068 
 C7 #18     O5 #5       2.855    1.125    2.030   -0.904    8.694  3.823  0.068 
 C7 #18     O6 #6       3.371    0.015    0.324   -0.310    7.382  3.823  0.068 
 C7 #18     N1 #9       3.835   -0.064    0.122   -0.186   -9.998  4.006  0.070 
 C7 #18     C1 #12      3.992   -0.068    0.066   -0.134   -7.924  3.984  0.068 
 C7 #18     C2 #13      3.358    0.115    0.512   -0.397   -4.860  3.961  0.068 
 C7 #18     C6 #17      3.559    0.044    0.378   -0.334   -2.944  4.095  0.067 
 C8 #19     O5 #5       3.540   -0.046    0.180   -0.226    9.621  3.823  0.068 
 C8 #19     O6 #6       3.615   -0.058    0.138   -0.197    9.422  3.823  0.068 
 C8 #19     N2 #10      3.095    0.724    1.469   -0.745  -12.668  4.006  0.070 
 C8 #19     C3 #14      3.984   -0.068    0.063   -0.131   -2.966  3.961  0.068 
 C8 #19     C5 #16      3.189    0.615    1.293   -0.678    4.433  4.095  0.067 
 C8 #19     C6 #17      4.335   -0.060    0.032   -0.092   -3.314  4.095  0.067 
 C9 #20     O5 #5       4.325   -0.047    0.014   -0.061    7.895  3.823  0.068 
 C9 #20     N2 #10      3.790   -0.060    0.141   -0.201  -10.374  4.006  0.070 
 C9 #20     N3 #11      4.639   -0.043    0.010   -0.053  -11.837  4.006  0.070 
 C9 #20     C1 #12      4.350   -0.055    0.022   -0.076   -7.466  3.984  0.068 
 C9 #20     C2 #13      3.995   -0.067    0.061   -0.128   -5.598  3.961  0.068 
 C9 #20     C3 #14      3.701   -0.052    0.159   -0.211   -3.190  3.961  0.068 
 C9 #20     C5 #16      3.026    1.261    2.209   -0.948    4.667  4.095  0.067 
 C9 #20     C6 #17      3.795   -0.046    0.174   -0.220   -3.779  4.095  0.067 
 C10 #21    O1 #1       3.182    0.106    0.491   -0.385    0.000  3.747  0.067 
 C10 #21    N1 #9       3.845   -0.066    0.110   -0.176    0.000  3.984  0.070 
 C10 #21    N3 #11      4.426   -0.052    0.018   -0.070    0.000  3.984  0.070 
 C10 #21    C4 #15      3.225    0.261    0.758   -0.497    0.000  3.938  0.068 
 C10 #21    C5 #16      3.574    0.024    0.337   -0.312    0.000  4.075  0.067 
 C10 #21    C6 #17      3.296    0.325    0.853   -0.528    0.000  4.075  0.067 
 C10 #21    C7 #18      3.272    0.217    0.686   -0.469    0.000  3.961  0.068 
 C10 #21    C8 #19      4.562   -0.043    0.011   -0.054    0.000  3.961  0.068 
 C10 #21    C9 #20      3.435    0.050    0.393   -0.343    0.000  3.961  0.068 
 H2 #22     O1 #1       2.220   -0.008    0.063   -0.071  -33.357  2.443  0.019 
 H2 #22     N1 #9       3.474   -0.031    0.019   -0.050   30.143  3.321  0.034 
 H2 #22     C1 #12      2.411    0.707    1.204   -0.498   20.021  3.299  0.033 
 H2 #22     C3 #14      3.243   -0.033    0.038   -0.071    7.267  3.276  0.033 
 H2 #22     C10 #21     2.688    0.122    0.361   -0.239    0.000  3.276  0.033 
 H3 #23     O2 #2       2.696    0.164    0.440   -0.275    0.000  3.325  0.035 
 H3 #23     O3 #3       3.198   -0.030    0.066   -0.097    0.000  3.368  0.034 
 H3 #23     O4 #4       2.356    1.226    1.918   -0.692    0.000  3.368  0.034 
 H3 #23     O5 #5       2.787    0.107    0.343   -0.236    0.000  3.368  0.034 
 H3 #23     N2 #10      2.900    0.200    0.455   -0.254    0.000  3.667  0.028 
 H3 #23     C1 #12      3.499   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H3 #23     C5 #16      3.507   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H3 #23     C6 #17      3.942   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H3 #23     C7 #18      2.653    0.598    1.017   -0.419    0.000  3.633  0.027 
 H3 #23     C9 #20      3.901   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H3 #23     C10 #21     2.771    0.305    0.610   -0.306    0.000  3.599  0.028 
 H5 #24     O6 #6       2.530    0.525    0.964   -0.439  -10.038  3.368  0.034 
 H5 #24     O7 #7       2.670    0.239    0.550   -0.311   -9.523  3.368  0.034 
 H5 #24     O8 #8       3.503   -0.033    0.021   -0.053   -7.291  3.368  0.034 
 H5 #24     N2 #10      2.774    0.386    0.724   -0.338   10.582  3.667  0.028 
 H5 #24     N3 #11      2.578    0.936    1.475   -0.540   11.878  3.667  0.028 
 H5 #24     C1 #12      3.468   -0.025    0.049   -0.074    5.252  3.633  0.027 
 H5 #24     C3 #14      3.551   -0.028    0.033   -0.061    2.492  3.599  0.028 
 H5 #24     C7 #18      2.971    0.109    0.312   -0.203   -2.412  3.633  0.027 
 H5 #24     C8 #19      3.063    0.054    0.221   -0.167   -3.201  3.633  0.027 
 H5 #24     C9 #20      3.214    0.004    0.126   -0.122   -3.053  3.633  0.027 
 H7 #25     O5 #5       2.761    0.130    0.381   -0.251   -6.143  3.368  0.034 
 H7 #25     N1 #9       3.932   -0.024    0.011   -0.035    6.670  3.667  0.028 
 H7 #25     N2 #10      2.843    0.272    0.561   -0.289    6.886  3.667  0.028 
 H7 #25     C2 #13      3.572   -0.028    0.031   -0.059    3.126  3.599  0.028 
 H7 #25     C3 #14      2.655    0.539    0.941   -0.402    2.211  3.599  0.028 
 H7 #25     C5 #16      3.498   -0.015    0.068   -0.083   -2.023  3.793  0.025 
 H7 #25     C10 #21     3.387   -0.023    0.060   -0.084    0.000  3.599  0.028 
 H7 #25     H3 #23      2.294    0.224    0.454   -0.230    0.000  2.970  0.022 
 H81 #26    O6 #6       3.199   -0.030    0.066   -0.096   -5.314  3.368  0.034 
 H81 #26    N2 #10      3.069    0.066    0.243   -0.176    8.516  3.667  0.028 
 H81 #26    C4 #15      2.895    0.151    0.382   -0.231    4.003  3.599  0.028 
 H81 #26    C5 #16      3.006    0.171    0.393   -0.222   -3.132  3.793  0.025 
 H81 #26    H5 #24      2.520    0.036    0.161   -0.126    1.938  2.970  0.022 
 H81 #26    H7 #25      3.116   -0.020    0.012   -0.031    0.787  2.970  0.022 
 H82 #27    N2 #10      3.720   -0.027    0.023   -0.050    7.045  3.667  0.028 
 H82 #27    C4 #15      3.543   -0.028    0.034   -0.062    3.281  3.599  0.028 
 H82 #27    H7 #25      2.474    0.058    0.199   -0.142    0.987  2.970  0.022 
 H91 #28    C4 #15      3.608   -0.028    0.027   -0.055    3.223  3.599  0.028 
 H91 #28    C5 #16      4.044   -0.022    0.011   -0.032   -2.337  3.793  0.025 
 H91 #28    C10 #21     3.593   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H91 #28    H7 #25      2.520    0.035    0.161   -0.126    0.969  2.970  0.022 
 H91 #28    H81 #26     3.093   -0.020    0.013   -0.033    0.792  2.970  0.022 
 H91 #28    H82 #27     2.506    0.042    0.172   -0.130    0.975  2.970  0.022 
 H92 #29    N3 #11      3.846   -0.026    0.015   -0.041    7.123  3.667  0.028 
 H92 #29    C4 #15      2.993    0.077    0.263   -0.186    3.874  3.599  0.028 
 H92 #29    C5 #16      2.732    0.630    1.040   -0.410   -3.440  3.793  0.025 
 H92 #29    C6 #17      3.266    0.025    0.155   -0.130    2.191  3.793  0.025 
 H92 #29    C10 #21     3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H92 #29    H5 #24      2.827   -0.019    0.040   -0.060    1.731  2.970  0.022 
 H92 #29    H81 #26     2.498    0.045    0.178   -0.133    0.977  2.970  0.022 
 H92 #29    H82 #27     3.083   -0.020    0.013   -0.034    0.795  2.970  0.022 
 H101 #30   O1 #1       3.095   -0.030    0.075   -0.106    0.000  3.280  0.036 
 H101 #30   O2 #2       2.490    0.559    1.018   -0.459    0.000  3.325  0.035 
 H101 #30   C1 #12      2.811    0.278    0.567   -0.290    0.000  3.633  0.027 
 H101 #30   C3 #14      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H101 #30   C6 #17      3.860   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H101 #30   H2 #22      2.464    0.004    0.099   -0.095    0.000  2.792  0.021 
 H102 #31   O1 #1       3.468   -0.033    0.018   -0.050    0.000  3.280  0.036 
 H102 #31   O2 #2       3.317   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H102 #31   C1 #12      2.658    0.584    0.999   -0.414    0.000  3.633  0.027 
 H102 #31   C3 #14      2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H102 #31   C4 #15      3.086    0.033    0.185   -0.153    0.000  3.599  0.028 
 H102 #31   C5 #16      3.189    0.052    0.204   -0.152    0.000  3.793  0.025 
 H102 #31   C6 #17      3.017    0.161    0.378   -0.217    0.000  3.793  0.025 
 H102 #31   C7 #18      2.874    0.197    0.448   -0.251    0.000  3.633  0.027 
 H102 #31   C8 #19      3.909   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H102 #31   C9 #20      2.614    0.715    1.176   -0.461    0.000  3.633  0.027 
 H102 #31   H91 #28     2.797   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H102 #31   H92 #29     2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H103 #32   O2 #2       2.699    0.161    0.434   -0.273    0.000  3.325  0.035 
 H103 #32   C1 #12      3.446   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H103 #32   C3 #14      2.736    0.364    0.695   -0.331    0.000  3.599  0.028 
 H103 #32   C4 #15      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H103 #32   C7 #18      3.224    0.001    0.121   -0.119    0.000  3.633  0.027 
 H103 #32   C9 #20      3.525   -0.027    0.040   -0.067    0.000  3.633  0.027 
 H103 #32   H3 #23      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H103 #32   H7 #25      2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIPVOM

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N11 #1        9    N21 #2        9    N31 #3       10    N41 #4       39
 N51 #5       65    C61 #6       64    C71 #7       64    C711 #8      63
 C311 #9       1    C611 #10      1    O721 #11      7    C731 #12      3
 O741 #13      6    C751 #14      1    C761 #15      1    H311 #16      5
 H321 #17      5    H331 #18      5    H611 #19      5    H621 #20      5
 H631 #21      5    H751 #22      5    H752 #23      5    H761 #24      5
 H762 #25      5    H763 #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N11 #1      N=N    N21 #2      N=N    N31 #3      NN=N   N41 #4      NPYL
 N51 #5      N5A    C61 #6      C5B    C71 #7      C5B    C711 #8     C5A 
 C311 #9     CR     C611 #10    CR     O721 #11    O=CO   C731 #12    COO 
 O741 #13    OC=O   C751 #14    CR     C761 #15    CR     H311 #16    HC  
 H321 #17    HC     H331 #18    HC     H611 #19    HC     H621 #20    HC  
 H631 #21    HC     H751 #22    HC     H752 #23    HC     H761 #24    HC  
 H762 #25    HC     H763 #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N11 #1    -0.126    N21 #2    -0.062    N31 #3    -0.378    N41 #4     0.710
 N51 #5    -0.707    C61 #6     0.108    C71 #7    -0.086    C711 #8   -0.026
 C311 #9    0.300    C611 #10   0.181    O721 #11  -0.570    C731 #12   0.806
 O741 #13  -0.430    C751 #14   0.280    C761 #15   0.000    H311 #16   0.000
 H321 #17   0.000    H331 #18   0.000    H611 #19   0.000    H621 #20   0.000
 H631 #21   0.000    H751 #22   0.000    H752 #23   0.000    H761 #24   0.000
 H762 #25   0.000    H763 #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N11 #1     0.000    N21 #2     0.000    N31 #3     0.000    N41 #4     0.000
 N51 #5     0.000    C61 #6     0.000    C71 #7     0.000    C711 #8    0.000
 C311 #9    0.000    C611 #10   0.000    O721 #11   0.000    C731 #12   0.000
 O741 #13   0.000    C751 #14   0.000    C761 #15   0.000    H311 #16   0.000
 H321 #17   0.000    H331 #18   0.000    H611 #19   0.000    H621 #20   0.000
 H631 #21   0.000    H751 #22   0.000    H752 #23   0.000    H761 #24   0.000
 H762 #25   0.000    H763 #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.84100
 
 Bond Stretching          2.75846
 Angle Bending           18.17370
 Out-of-Plane Bending    -1.89218
 Stretch-Bend            -0.39963
 Bond Torsion
     Rotatable Bonds     -2.10138
     Ring Bonds           2.03774
     Total Torsion       -0.06365
 Nonbonded
     vdW Repulsion       27.41545
     vdW Attraction     -18.65806
     Net vdW              8.75739
 Electrostatic          -30.17511
 
     RMS gradient =  1.51E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N11 #1     N21 #2         9    9     0      1.279    1.243    0.036     0.616     7.256
 N11 #1     C711 #8        9   63     1      1.351    1.345    0.006     0.017     6.824
 N21 #2     N31 #3         9   10     0      1.406    1.347    0.059     0.985     4.480
 N31 #3     N41 #4        10   39     0      1.340    1.352   -0.012     0.047     4.382
 N31 #3     C311 #9       10    1     0      1.439    1.436    0.003     0.003     4.664
 N41 #4     N51 #5        39   65     0      1.324    1.339   -0.015     0.093     5.513
 N41 #4     C711 #8       39   63     0      1.335    1.364   -0.029     0.394     6.301
 N51 #5     C61 #6        65   64     0      1.350    1.335    0.015     0.137     8.258
 C61 #6     C71 #7        64   64     0      1.442    1.418    0.024     0.170     4.313
 C61 #6     C611 #10      64    1     0      1.486    1.469    0.017     0.094     4.518
 C71 #7     C711 #8       64   63     0      1.372    1.377   -0.005     0.012     7.118
 C71 #7     C731 #12      64    3     1      1.443    1.431    0.012     0.058     5.288
 C311 #9    H311 #16       1    5     0      1.094    1.093    0.001     0.000     4.766
 C311 #9    H321 #17       1    5     0      1.094    1.093    0.001     0.000     4.766
 C311 #9    H331 #18       1    5     0      1.094    1.093    0.001     0.000     4.766
 C611 #10   H611 #19       1    5     0      1.095    1.093    0.002     0.001     4.766
 C611 #10   H621 #20       1    5     0      1.095    1.093    0.002     0.001     4.766
 C611 #10   H631 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 O721 #11   C731 #12       7    3     0      1.225    1.222    0.003     0.008    12.950
 C731 #12   O741 #13       3    6     0      1.363    1.355    0.008     0.026     5.801
 O741 #13   C751 #14       6    1     0      1.432    1.418    0.014     0.067     5.047
 C751 #14   C761 #15       1    1     0      1.516    1.508    0.008     0.020     4.258
 C751 #14   H751 #22       1    5     0      1.096    1.093    0.003     0.003     4.766
 C751 #14   H752 #23       1    5     0      1.096    1.093    0.003     0.002     4.766
 C761 #15   H761 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C761 #15   H762 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C761 #15   H763 #26       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.7585


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N21  N11 #1     C711   9    9   63    1     108.201    112.325     -4.124      0.506      1.320
 N11  N21 #2     N31    9    9   10    0     108.823    109.154     -0.331      0.004      1.518
 N21  N31 #3     N41    9   10   39    0     105.895    115.309     -9.414      2.712      1.310
 N21  N31 #3     C311   9   10    1    0     116.786    117.005     -0.219      0.001      1.132
 N41  N31 #3     C311  39   10    1    0     122.335    120.838      1.497      0.052      1.060
 N31  N41 #4     N51   10   39   65    0     135.608    124.961     10.647      2.572      1.118
 N31  N41 #4     C711  10   39   63    0     107.483    119.788    -12.305      3.998      1.109
 N51  N41 #4     C711  65   39   63    0     116.850    112.087      4.763      0.617      1.284
 N41  N51 #5     C61   39   65   64    0     101.599    101.550      0.049      0.000      1.738
 N51  C61 #6     C71   65   64   64    0     112.362    113.570     -1.208      0.030      0.916
 N51  C61 #6     C611  65   64    1    0     120.037    120.640     -0.603      0.008      0.963
 C71  C61 #6     C611  64   64    1    0     127.601    128.061     -0.460      0.004      0.766
 C61  C71 #7     C711  64   64   63    0     102.977    108.239     -5.262      0.545      0.866
 C61  C71 #7     C731  64   64    3    1     128.804    128.286      0.518      0.005      0.774
 C711 C71 #7     C731  63   64    3    1     128.219    124.890      3.329      0.196      0.828
 N11  C711 #8    N41    9   63   39    1     109.256    121.741    -12.485      3.967      1.068
 N11  C711 #8    C71    9   63   64    1     144.532    134.237     10.295      1.734      0.804
 N41  C711 #8    C71   39   63   64    0     106.211    107.255     -1.044      0.020      0.813
 N31  C311 #9    H311  10    1    5    0     109.711    107.646      2.065      0.068      0.740
 N31  C311 #9    H321  10    1    5    0     109.074    107.646      1.428      0.033      0.740
 N31  C311 #9    H331  10    1    5    0     109.396    107.646      1.750      0.049      0.740
 H311 C311 #9    H321   5    1    5    0     109.788    108.836      0.952      0.010      0.516
 H311 C311 #9    H331   5    1    5    0     109.903    108.836      1.067      0.013      0.516
 H321 C311 #9    H331   5    1    5    0     108.950    108.836      0.114      0.000      0.516
 C61  C611 #10   H611  64    1    5    0     110.400    110.457     -0.057      0.000      0.622
 C61  C611 #10   H621  64    1    5    0     110.402    110.457     -0.055      0.000      0.622
 C61  C611 #10   H631  64    1    5    0     111.485    110.457      1.028      0.014      0.622
 H611 C611 #10   H621   5    1    5    0     108.638    108.836     -0.198      0.000      0.516
 H611 C611 #10   H631   5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 H621 C611 #10   H631   5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 C71  C731 #12   O721  64    3    7    1     122.906    124.133     -1.227      0.036      1.071
 C71  C731 #12   O741  64    3    6    1     112.876    111.993      0.883      0.022      1.267
 O721 C731 #12   O741   7    3    6    0     124.218    124.425     -0.207      0.001      1.155
 C731 O741 #13   C751   3    6    1    0     114.572    108.055      6.517      0.820      0.923
 O741 C751 #14   C761   6    1    1    0     108.149    108.133      0.016      0.000      0.992
 O741 C751 #14   H751   6    1    5    0     109.739    108.577      1.162      0.023      0.781
 O741 C751 #14   H752   6    1    5    0     109.737    108.577      1.160      0.023      0.781
 C761 C751 #14   H751   1    1    5    0     109.729    110.549     -0.820      0.009      0.636
 C761 C751 #14   H752   1    1    5    0     109.733    110.549     -0.816      0.009      0.636
 H751 C751 #14   H752   5    1    5    0     109.732    108.836      0.896      0.009      0.516
 C751 C761 #15   H761   1    1    5    0     110.609    110.549      0.060      0.000      0.636
 C751 C761 #15   H762   1    1    5    0     110.909    110.549      0.360      0.002      0.636
 C751 C761 #15   H763   1    1    5    0     110.606    110.549      0.057      0.000      0.636
 H761 C761 #15   H762   5    1    5    0     108.856    108.836      0.020      0.000      0.516
 H761 C761 #15   H763   5    1    5    0     106.893    108.836     -1.943      0.043      0.516
 H762 C761 #15   H763   5    1    5    0     108.857    108.836      0.021      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    18.1737


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N21  N11 #1     C711   9    9   63    2     108.201     -4.124      0.036     -0.111      0.300
 C711 N11 #1     N21   63    9    9    2     108.201     -4.124      0.006     -0.019      0.300
 N11  N21 #2     N31    9    9   10    0     108.823     -0.331      0.036     -0.009      0.300
 N31  N21 #2     N11   10    9    9    0     108.823     -0.331      0.059     -0.015      0.300
 N21  N31 #3     N41    9   10   39    0     105.895     -9.414      0.059     -0.416      0.300
 N41  N31 #3     N21   39   10    9    0     105.895     -9.414     -0.012      0.085      0.300
 N21  N31 #3     C311   9   10    1    0     116.786     -0.219      0.059     -0.010      0.300
 C311 N31 #3     N21    1   10    9    0     116.786     -0.219      0.003     -0.001      0.300
 N41  N31 #3     C311  39   10    1    0     122.335      1.497     -0.012     -0.014      0.300
 C311 N31 #3     N41    1   10   39    0     122.335      1.497      0.003      0.004      0.300
 N31  N41 #4     N51   10   39   65    0     135.608     10.647     -0.012     -0.096      0.300
 N51  N41 #4     N31   65   39   10    0     135.608     10.647     -0.015     -0.121      0.300
 N31  N41 #4     C711  10   39   63    0     107.483    -12.305     -0.012      0.111      0.300
 C711 N41 #4     N31   63   39   10    0     107.483    -12.305     -0.029      0.265      0.300
 N51  N41 #4     C711  65   39   63    0     116.850      4.763     -0.015     -0.091      0.506
 C711 N41 #4     N51   63   39   65    0     116.850      4.763     -0.029     -0.254      0.741
 N41  N51 #5     C61   39   65   64    0     101.599      0.049     -0.015     -0.001      0.528
 C61  N51 #5     N41   64   65   39    0     101.599      0.049      0.015      0.001      0.644
 N51  C61 #6     C71   65   64   64    0     112.362     -1.208      0.015     -0.019      0.403
 C71  C61 #6     N51   64   64   65    0     112.362     -1.208      0.024     -0.006      0.079
 N51  C61 #6     C611  65   64    1    0     120.037     -0.603      0.015     -0.007      0.300
 C611 C61 #6     N51    1   64   65    0     120.037     -0.603      0.017     -0.008      0.300
 C71  C61 #6     C611  64   64    1    0     127.601     -0.460      0.024     -0.008      0.300
 C611 C61 #6     C71    1   64   64    0     127.601     -0.460      0.017     -0.006      0.300
 C61  C71 #7     C711  64   64   63    0     102.977     -5.262      0.024     -0.010      0.030
 C711 C71 #7     C61   63   64   64    0     102.977     -5.262     -0.005      0.013      0.206
 C61  C71 #7     C731  64   64    3    1     128.804      0.518      0.024      0.009      0.300
 C731 C71 #7     C61    3   64   64    1     128.804      0.518      0.012      0.005      0.300
 C711 C71 #7     C731  63   64    3    1     128.219      3.329     -0.005     -0.012      0.300
 C731 C71 #7     C711   3   64   63    1     128.219      3.329      0.012      0.031      0.300
 N11  C711 #8    N41    9   63   39    1     109.256    -12.485      0.006     -0.056      0.300
 N41  C711 #8    N11   39   63    9    1     109.256    -12.485     -0.029      0.269      0.300
 N11  C711 #8    C71    9   63   64    1     144.532     10.295      0.006      0.046      0.300
 C71  C711 #8    N11   64   63    9    1     144.532     10.295     -0.005     -0.037      0.300
 N41  C711 #8    C71   39   63   64    0     106.211     -1.044     -0.029      0.032      0.422
 C71  C711 #8    N41   64   63   39    0     106.211     -1.044     -0.005      0.005      0.409
 N31  C311 #9    H311  10    1    5    0     109.711      2.065      0.003      0.004      0.261
 H311 C311 #9    N31    5    1   10    0     109.711      2.065      0.001      0.000      0.043
 N31  C311 #9    H321  10    1    5    0     109.074      1.428      0.003      0.003      0.261
 H321 C311 #9    N31    5    1   10    0     109.074      1.428      0.001      0.000      0.043
 N31  C311 #9    H331  10    1    5    0     109.396      1.750      0.003      0.004      0.261
 H331 C311 #9    N31    5    1   10    0     109.396      1.750      0.001      0.000      0.043
 H311 C311 #9    H321   5    1    5    0     109.788      0.952      0.001      0.000      0.115
 H321 C311 #9    H311   5    1    5    0     109.788      0.952      0.001      0.000      0.115
 H311 C311 #9    H331   5    1    5    0     109.903      1.067      0.001      0.000      0.115
 H331 C311 #9    H311   5    1    5    0     109.903      1.067      0.001      0.000      0.115
 H321 C311 #9    H331   5    1    5    0     108.950      0.114      0.001      0.000      0.115
 H331 C311 #9    H321   5    1    5    0     108.950      0.114      0.001      0.000      0.115
 C61  C611 #10   H611  64    1    5    0     110.400     -0.057      0.017     -0.001      0.300
 H611 C611 #10   C61    5    1   64    0     110.400     -0.057      0.002      0.000      0.100
 C61  C611 #10   H621  64    1    5    0     110.402     -0.055      0.017     -0.001      0.300
 H621 C611 #10   C61    5    1   64    0     110.402     -0.055      0.002      0.000      0.100
 C61  C611 #10   H631  64    1    5    0     111.485      1.028      0.017      0.013      0.300
 H631 C611 #10   C61    5    1   64    0     111.485      1.028      0.002      0.001      0.100
 H611 C611 #10   H621   5    1    5    0     108.638     -0.198      0.002      0.000      0.115
 H621 C611 #10   H611   5    1    5    0     108.638     -0.198      0.002      0.000      0.115
 H611 C611 #10   H631   5    1    5    0     107.907     -0.929      0.002      0.000      0.115
 H631 C611 #10   H611   5    1    5    0     107.907     -0.929      0.002     -0.001      0.115
 H621 C611 #10   H631   5    1    5    0     107.907     -0.929      0.002      0.000      0.115
 H631 C611 #10   H621   5    1    5    0     107.907     -0.929      0.002     -0.001      0.115
 C71  C731 #12   O721  64    3    7    2     122.906     -1.227      0.012     -0.012      0.300
 O721 C731 #12   C71    7    3   64    2     122.906     -1.227      0.003     -0.003      0.300
 C71  C731 #12   O741  64    3    6    2     112.876      0.883      0.012      0.008      0.300
 O741 C731 #12   C71    6    3   64    2     112.876      0.883      0.008      0.005      0.300
 O721 C731 #12   O741   7    3    6    0     124.218     -0.207      0.003     -0.001      0.578
 O741 C731 #12   O721   6    3    7    0     124.218     -0.207      0.008     -0.002      0.494
 C731 O741 #13   C751   3    6    1    0     114.572      6.517      0.008      0.033      0.252
 C751 O741 #13   C731   1    6    3    0     114.572      6.517      0.014     -0.035     -0.153
 O741 C751 #14   C761   6    1    1    0     108.149      0.016      0.014      0.000      0.417
 C761 C751 #14   O741   1    1    6    0     108.149      0.016      0.008      0.000      0.173
 O741 C751 #14   H751   6    1    5    0     109.739      1.162      0.014      0.018      0.436
 H751 C751 #14   O741   5    1    6    0     109.739      1.162      0.003      0.000      0.013
 O741 C751 #14   H752   6    1    5    0     109.737      1.160      0.014      0.018      0.436
 H752 C751 #14   O741   5    1    6    0     109.737      1.160      0.003      0.000      0.013
 C761 C751 #14   H751   1    1    5    0     109.729     -0.820      0.008     -0.004      0.227
 H751 C751 #14   C761   5    1    1    0     109.729     -0.820      0.003      0.000      0.070
 C761 C751 #14   H752   1    1    5    0     109.733     -0.816      0.008     -0.004      0.227
 H752 C751 #14   C761   5    1    1    0     109.733     -0.816      0.003      0.000      0.070
 H751 C751 #14   H752   5    1    5    0     109.732      0.896      0.003      0.001      0.115
 H752 C751 #14   H751   5    1    5    0     109.732      0.896      0.003      0.001      0.115
 C751 C761 #15   H761   1    1    5    0     110.609      0.060      0.008      0.000      0.227
 H761 C761 #15   C751   5    1    1    0     110.609      0.060      0.002      0.000      0.070
 C751 C761 #15   H762   1    1    5    0     110.909      0.360      0.008      0.002      0.227
 H762 C761 #15   C751   5    1    1    0     110.909      0.360      0.001      0.000      0.070
 C751 C761 #15   H763   1    1    5    0     110.606      0.057      0.008      0.000      0.227
 H763 C761 #15   C751   5    1    1    0     110.606      0.057      0.002      0.000      0.070
 H761 C761 #15   H762   5    1    5    0     108.856      0.020      0.002      0.000      0.115
 H762 C761 #15   H761   5    1    5    0     108.856      0.020      0.001      0.000      0.115
 H761 C761 #15   H763   5    1    5    0     106.893     -1.943      0.002     -0.001      0.115
 H763 C761 #15   H761   5    1    5    0     106.893     -1.943      0.002     -0.001      0.115
 H762 C761 #15   H763   5    1    5    0     108.857      0.021      0.001      0.000      0.115
 H763 C761 #15   H762   5    1    5    0     108.857      0.021      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3996


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N21  N31  N41  C311 #9        9 10 39  1        34.964      -0.536     -0.020
 N21  N31  C311 N41 #4         9 10  1 39       -38.127      -0.637     -0.020
 N41  N31  C311 N21 #2        39 10  1  9        40.716      -0.727     -0.020
 N31  N41  N51  C711 #8       10 39 65 63         2.884       0.004      0.020
 N31  N41  C711 N51 #5        10 39 63 65        -2.115       0.002      0.020
 N51  N41  C711 N31 #3        65 39 63 10         2.261       0.002      0.020
 N51  C61  C71  C611 #10      65 64 64  1        -0.124       0.000      0.040
 N51  C61  C611 C71 #7        65 64  1 64         0.132       0.000      0.040
 C71  C61  C611 N51 #5        64 64  1 65        -0.145       0.000      0.040
 C61  C71  C711 C731 #12      64 64 63  3         0.000       0.000      0.040
 C61  C71  C731 C711 #8       64 64  3 63         0.000       0.000      0.040
 C711 C71  C731 C61 #6        63 64  3 64         0.000       0.000      0.040
 N11  C711 N41  C71 #7         9 63 39 64        -0.113       0.000      0.050
 N11  C711 C71  N41 #4         9 63 64 39         0.184       0.000      0.050
 N41  C711 C71  N11 #1        39 63 64  9        -0.111       0.000      0.050
 C71  C731 O721 O741 #13      64  3  7  6        -0.078       0.000      0.127
 C71  C731 O741 O721 #11      64  3  6  7         0.071       0.000      0.127
 O721 C731 O741 C71 #7         7  3  6 64        -0.079       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.8922


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N11  N21 #2     N31 #3     N41       9   9  10  39     0      -6.081     0.067   0.000   6.000   0.000
 N11  N21 #2     N31 #3     C311      9   9  10   1     0    -146.144     1.862   0.000   6.000   0.000
 N11  C711 #8    N41 #4     N31       9  63  39  10     0      -2.224     0.006   0.000   4.000   0.000
 N11  C711 #8    N41 #4     N51       9  63  39  65     0    -179.854     0.000   0.000   4.000   0.000
 N11  C711 #8    C71 #7     C61       9  63  64  64     0    -179.932     0.000   0.000   7.000   0.000
 N11  C711 #8    C71 #7     C731      9  63  64   3     0       0.113     0.000   0.000   7.000   0.000
 N21  N11 #1     C711 #8    N41       9   9  63  39     1      -1.682     0.002   0.000   1.800   0.000
 N21  N11 #1     C711 #8    C71       9   9  63  64     1     178.123     0.002   0.000   1.800   0.000
 N21  N31 #3     N41 #4     N51       9  10  39  65     0    -178.131     0.000   0.000   0.000   0.000
 N21  N31 #3     N41 #4     C711      9  10  39  63     0       4.893     0.000   0.000   0.000   0.000
 N21  N31 #3     C311 #9    H311      9  10   1   5     0      67.515     0.011   0.000   0.000   0.300
 N21  N31 #3     C311 #9    H321      9  10   1   5     0     -52.775     0.011   0.000   0.000   0.300
 N21  N31 #3     C311 #9    H331      9  10   1   5     0    -171.854     0.013   0.000   0.000   0.300
 N31  N21 #2     N11 #1     C711     10   9   9  63     0       4.747     0.082   0.000  12.000   0.000
 N31  N41 #4     N51 #5     C61      10  39  65  64     0    -177.039     0.011   0.000   4.000   0.000
 N31  N41 #4     C711 #8    C71      10  39  63  64     0     177.894     0.005   0.000   4.000   0.000
 N41  N31 #3     C311 #9    H311     39  10   1   5     0     -65.538     0.006   0.000   0.000   0.300
 N41  N31 #3     C311 #9    H321     39  10   1   5     0     174.171     0.007   0.000   0.000   0.300
 N41  N31 #3     C311 #9    H331     39  10   1   5     0      55.093     0.005   0.000   0.000   0.300
 N41  N51 #5     C61 #6     C71      39  65  64  64     0       0.173     0.000   0.000   7.000   0.000
 N41  N51 #5     C61 #6     C611     39  65  64   1     0    -179.970     0.000   0.000   7.000   0.000
 N41  C711 #8    C71 #7     C61      39  63  64  64     0      -0.124     0.000   0.000   7.000   0.000
 N41  C711 #8    C71 #7     C731     39  63  64   3     0     179.921     0.000   0.000   7.000   0.000
 N51  N41 #4     N31 #3     C311     65  39  10   1     0     -40.838     0.000   0.000   0.000   0.000
 N51  N41 #4     C711 #8    C71      65  39  63  64     0       0.264     0.000   0.000   4.000   0.000
 N51  C61 #6     C71 #7     C711     65  64  64  63     0      -0.033     0.000   0.000   7.000   0.000
 N51  C61 #6     C71 #7     C731     65  64  64   3     0     179.922     0.000   0.000   7.000   0.000
 N51  C61 #6     C611 #10   H611     65  64   1   5     0     120.045     0.000   0.000   0.000   0.000
 N51  C61 #6     C611 #10   H621     65  64   1   5     0    -119.815     0.000   0.000   0.000   0.000
 N51  C61 #6     C611 #10   H631     65  64   1   5     0       0.115     0.000   0.000   0.000   0.000
 C61  N51 #5     N41 #4     C711     64  65  39  63     0      -0.272     0.000   0.000   4.000   0.000
 C61  C71 #7     C731 #12   O721     64  64   3   7     1       0.149     0.000   0.000   2.500   0.000
 C61  C71 #7     C731 #12   O741     64  64   3   6     1    -179.935     0.000   0.000   2.500   0.000
 C71  C61 #6     C611 #10   H611     64  64   1   5     0     -60.122     0.000   0.000   0.000   0.000
 C71  C61 #6     C611 #10   H621     64  64   1   5     0      60.018     0.000   0.000   0.000   0.000
 C71  C61 #6     C611 #10   H631     64  64   1   5     0     179.948     0.000   0.000   0.000   0.000
 C71  C731 #12   O741 #13   C751     64   3   6   1     2     179.914     0.000   0.000   5.500   0.000
 C711 N41 #4     N31 #3     C311     63  39  10   1     0     142.186     0.000   0.000   0.000   0.000
 C711 C71 #7     C61 #6     C611     63  64  64   1     0    -179.876     0.000   0.000   7.000   0.000
 C711 C71 #7     C731 #12   O721     63  64   3   7     1    -179.907     0.000   0.000   2.500   0.000
 C711 C71 #7     C731 #12   O741     63  64   3   6     1       0.008     0.000   0.000   2.500   0.000
 C611 C61 #6     C71 #7     C731      1  64  64   3     0       0.078     0.000   0.000   7.000   0.000
 O721 C731 #12   O741 #13   C751      7   3   6   1     0      -0.171    -0.253   0.682   7.184  -0.935
 C731 O741 #13   C751 #14   C761      3   6   1   1     0    -179.929     0.000  -0.547   0.000   0.320
 C731 O741 #13   C751 #14   H751      3   6   1   5     0     -60.256     0.428   0.572   0.000  -0.304
 C731 O741 #13   C751 #14   H752      3   6   1   5     0      60.395     0.427   0.572   0.000  -0.304
 O741 C751 #14   C761 #15   H761      6   1   1   5     0      59.116     0.295  -0.654   1.072   0.279
 O741 C751 #14   C761 #15   H762      6   1   1   5     0     180.000     0.000  -0.654   1.072   0.279
 O741 C751 #14   C761 #15   H763      6   1   1   5     0     -59.117     0.295  -0.654   1.072   0.279
 H751 C751 #14   C761 #15   H761      5   1   1   5     0     -60.563    -0.839   0.284  -1.386   0.314
 H751 C751 #14   C761 #15   H762      5   1   1   5     0      60.321    -0.834   0.284  -1.386   0.314
 H751 C751 #14   C761 #15   H763      5   1   1   5     0    -178.796     0.000   0.284  -1.386   0.314
 H752 C751 #14   C761 #15   H761      5   1   1   5     0     178.794     0.000   0.284  -1.386   0.314
 H752 C751 #14   C761 #15   H762      5   1   1   5     0     -60.322    -0.834   0.284  -1.386   0.314
 H752 C751 #14   C761 #15   H763      5   1   1   5     0      60.561    -0.839   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.0636


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.519     8.757    27.415   -18.658   -30.175    -2.101

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N51 #5     N11 #1      3.420   -0.002    0.305   -0.307    6.393  3.841  0.072 
 N51 #5     N21 #2      3.510   -0.037    0.222   -0.259    3.065  3.841  0.072 
 C61 #6     N11 #1      3.551    0.009    0.304   -0.295   -0.939  4.015  0.066 
 C61 #6     N21 #2      4.085   -0.065    0.053   -0.118   -0.537  4.015  0.066 
 C61 #6     N31 #3      3.409    0.144    0.563   -0.419   -2.935  4.055  0.068 
 C71 #7     N21 #2      3.503    0.036    0.359   -0.323    0.374  4.015  0.066 
 C71 #7     N31 #3      3.352    0.215    0.683   -0.468    2.381  4.055  0.068 
 C311 #9    N11 #1      3.432    0.003    0.304   -0.301   -2.704  3.867  0.069 
 C311 #9    N51 #5      3.158    0.358    0.922   -0.563  -16.470  3.914  0.070 
 C311 #9    C61 #6      4.327   -0.059    0.031   -0.090    2.454  4.075  0.067 
 C311 #9    C71 #7      4.534   -0.049    0.017   -0.066   -1.870  4.075  0.067 
 C311 #9    C711 #8     3.443    0.124    0.522   -0.398   -0.548  4.075  0.067 
 C611 #10   N41 #4      3.500    0.011    0.325   -0.313    9.012  3.961  0.070 
 C611 #10   C711 #8     3.658   -0.014    0.255   -0.269   -0.311  4.075  0.067 
 O721 #11   C61 #6      3.014    0.664    1.328   -0.664   -4.994  3.916  0.061 
 O721 #11   C711 #8     3.631   -0.042    0.157   -0.199    0.987  3.916  0.061 
 O721 #11   C611 #10    3.076    0.243    0.722   -0.479  -10.958  3.747  0.067 
 C731 #12   N11 #1      3.384    0.045    0.388   -0.343   -7.366  3.892  0.069 
 C731 #12   N41 #4      3.577   -0.015    0.267   -0.282   39.268  3.984  0.070 
 C731 #12   N51 #5      3.717   -0.059    0.145   -0.203  -37.664  3.938  0.070 
 C731 #12   C611 #10    3.254    0.245    0.731   -0.486   10.997  3.961  0.068 
 O741 #13   N11 #1      3.116    0.129    0.560   -0.430    5.683  3.682  0.073 
 O741 #13   N41 #4      4.117   -0.058    0.025   -0.082  -24.318  3.799  0.070 
 O741 #13   C61 #6      3.733   -0.055    0.122   -0.177   -3.051  3.936  0.063 
 O741 #13   C711 #8     2.828    1.655    2.717   -1.062    0.953  3.936  0.063 
 C751 #14   N11 #1      4.464   -0.043    0.011   -0.054   -2.596  3.867  0.069 
 C751 #14   C71 #7      3.644   -0.008    0.268   -0.276   -1.624  4.075  0.067 
 C751 #14   C711 #8     4.259   -0.062    0.038   -0.100   -0.552  4.075  0.067 
 C751 #14   O721 #11    2.663    1.990    3.199   -1.209  -14.652  3.747  0.067 
 C761 #15   O721 #11    4.156   -0.050    0.017   -0.067    0.000  3.747  0.067 
 C761 #15   C731 #12    3.645   -0.041    0.192   -0.233    0.000  3.961  0.068 
 H311 #16   N11 #1      3.620   -0.030    0.019   -0.049    0.000  3.489  0.031 
 H311 #16   N21 #2      2.758    0.226    0.512   -0.286    0.000  3.489  0.031 
 H311 #16   N41 #4      2.784    0.330    0.648   -0.318    0.000  3.633  0.028 
 H311 #16   N51 #5      3.444   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H311 #16   C711 #8     3.629   -0.023    0.043   -0.066    0.000  3.793  0.025 
 H321 #17   N21 #2      2.642    0.427    0.805   -0.378    0.000  3.489  0.031 
 H321 #17   N41 #4      3.316   -0.014    0.089   -0.103    0.000  3.633  0.028 
 H331 #18   N21 #2      3.337   -0.029    0.055   -0.083    0.000  3.489  0.031 
 H331 #18   N41 #4      2.712    0.470    0.847   -0.377    0.000  3.633  0.028 
 H331 #18   N51 #5      2.987    0.068    0.255   -0.187    0.000  3.563  0.030 
 H331 #18   C711 #8     3.951   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H611 #19   N51 #5      3.177   -0.002    0.124   -0.126    0.000  3.563  0.030 
 H611 #19   C71 #7      2.956    0.223    0.470   -0.247    0.000  3.793  0.025 
 H611 #19   O721 #11    2.881    0.012    0.180   -0.168    0.000  3.280  0.036 
 H611 #19   C731 #12    3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H621 #20   N51 #5      3.175   -0.001    0.124   -0.126    0.000  3.563  0.030 
 H621 #20   C71 #7      2.956    0.223    0.471   -0.248    0.000  3.793  0.025 
 H621 #20   O721 #11    2.883    0.011    0.179   -0.168    0.000  3.280  0.036 
 H621 #20   C731 #12    3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H631 #21   N41 #4      3.829   -0.026    0.014   -0.040    0.000  3.633  0.028 
 H631 #21   N51 #5      2.568    0.758    1.252   -0.494    0.000  3.563  0.030 
 H631 #21   C71 #7      3.511   -0.017    0.065   -0.081    0.000  3.793  0.025 
 H751 #22   C71 #7      3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H751 #22   O721 #11    2.639    0.194    0.491   -0.297    0.000  3.280  0.036 
 H751 #22   C731 #12    2.635    0.650    1.089   -0.438    0.000  3.633  0.027 
 H752 #23   C71 #7      3.976   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H752 #23   O721 #11    2.639    0.194    0.491   -0.297    0.000  3.280  0.036 
 H752 #23   C731 #12    2.636    0.648    1.085   -0.437    0.000  3.633  0.027 
 H761 #24   O741 #13    2.642    0.235    0.548   -0.314    0.000  3.325  0.035 
 H761 #24   H751 #22    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H761 #24   H752 #23    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H762 #25   O741 #13    3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H762 #25   H751 #22    2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H762 #25   H752 #23    2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H763 #26   O741 #13    2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H763 #26   H751 #22    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H763 #26   H752 #23    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIPYAB10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         2    C4 #4         2
 C5 #5         2    C6 #6         2    C7 #7         4    C8 #8         4
 C9 #9         4    C10 #10       4    C11 #11       4    C12 #12       4
 N1 #13       42    N2 #14       42    N3 #15       42    N4 #16       42
 N5 #17       42    N6 #18       42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=C    C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    C7 #7       CSP    C8 #8       CSP 
 C9 #9       CSP    C10 #10     CSP    C11 #11     CSP    C12 #12     CSP 
 N1 #13      NSP    N2 #14      NSP    N3 #15      NSP    N4 #16      NSP 
 N5 #17      NSP    N6 #18      NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.130
 C5 #5      0.130    C6 #6      0.130    C7 #7      0.492    C8 #8      0.492
 C9 #9      0.492    C10 #10    0.492    C11 #11    0.492    C12 #12    0.492
 N1 #13    -0.557    N2 #14    -0.557    N3 #15    -0.557    N4 #16    -0.557
 N5 #17    -0.557    N6 #18    -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    N4 #16     0.000
 N5 #17     0.000    N6 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.87235
 
 Bond Stretching          1.50269
 Angle Bending           65.40733
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -4.40711
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           2.91300
     Total Torsion        2.91300
 Nonbonded
     vdW Repulsion       17.75524
     vdW Attraction     -16.48629
     Net vdW              1.26895
 Electrostatic          -31.81251
 
     RMS gradient =  2.58E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     1      1.399    1.430   -0.031     0.393     5.310
 C1 #1      C3 #3          2    2     1      1.399    1.430   -0.031     0.393     5.310
 C1 #1      C4 #4          2    2     0      1.322    1.333   -0.011     0.090     9.505
 C2 #2      C3 #3          2    2     1      1.399    1.430   -0.031     0.393     5.310
 C2 #2      C5 #5          2    2     0      1.322    1.333   -0.011     0.090     9.505
 C3 #3      C6 #6          2    2     0      1.322    1.333   -0.011     0.090     9.505
 C4 #4      C7 #7          2    4     1      1.419    1.415    0.004     0.007     5.657
 C4 #4      C8 #8          2    4     1      1.419    1.415    0.004     0.007     5.657
 C5 #5      C9 #9          2    4     1      1.419    1.415    0.004     0.007     5.657
 C5 #5      C10 #10        2    4     1      1.419    1.415    0.004     0.007     5.657
 C6 #6      C11 #11        2    4     1      1.419    1.415    0.004     0.007     5.657
 C6 #6      C12 #12        2    4     1      1.419    1.415    0.004     0.007     5.657
 C7 #7      N1 #13         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C8 #8      N2 #14         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C9 #9      N3 #15         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C10 #10    N4 #16         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C11 #11    N5 #17         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C12 #12    N6 #18         4   42     0      1.159    1.160   -0.001     0.002    16.582

      TOTAL BOND STRAIN ENERGY =     1.5027


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     2    2    2    6      60.000     60.549     -0.549      0.001      0.173
 C2   C1 #1      C4     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C3   C1 #1      C4     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C1   C2 #2      C3     2    2    2    6      60.000     60.549     -0.549      0.001      0.173
 C1   C2 #2      C5     2    2    2    1     150.001    121.550     28.451     10.622      0.747
 C3   C2 #2      C5     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C1   C3 #3      C2     2    2    2    6      60.000     60.549     -0.549      0.001      0.173
 C1   C3 #3      C6     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C2   C3 #3      C6     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C1   C4 #4      C7     2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C1   C4 #4      C8     2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C7   C4 #4      C8     4    2    4    2     118.815    124.158     -5.343      0.540      0.832
 C2   C5 #5      C9     2    2    4    1     120.592    121.053     -0.461      0.004      0.902
 C2   C5 #5      C10    2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C9   C5 #5      C10    4    2    4    2     118.815    124.158     -5.343      0.540      0.832
 C3   C6 #6      C11    2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C3   C6 #6      C12    2    2    4    1     120.592    121.053     -0.461      0.004      0.902
 C11  C6 #6      C12    4    2    4    2     118.815    124.158     -5.343      0.540      0.832
 C4   C7 #7      N1     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C4   C8 #8      N2     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C5   C9 #9      N3     2    4   42    1     179.355    180.000     -0.645      0.004      0.474
 C5   C10 #10    N4     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C6   C11 #11    N5     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C6   C12 #12    N6     2    4   42    1     179.356    180.000     -0.644      0.004      0.474

     TOTAL ANGLE STRAIN ENERGY =    65.4073


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C3   C1 #1      C2     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C2   C1 #1      C4     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C4   C1 #1      C2     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C3   C1 #1      C4     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C4   C1 #1      C3     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C1   C2 #2      C3     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C3   C2 #2      C1     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C1   C2 #2      C5     2    2    2    1     150.001     28.451     -0.031     -0.555      0.250
 C5   C2 #2      C1     2    2    2    1     150.001     28.451     -0.011     -0.178      0.219
 C3   C2 #2      C5     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C5   C2 #2      C3     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C1   C3 #3      C2     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C2   C3 #3      C1     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C1   C3 #3      C6     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C6   C3 #3      C1     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C2   C3 #3      C6     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C6   C3 #3      C2     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C1   C4 #4      C7     2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C7   C4 #4      C1     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C1   C4 #4      C8     2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C8   C4 #4      C1     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C7   C4 #4      C8     4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C8   C4 #4      C7     4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C2   C5 #5      C9     2    2    4    2     120.592     -0.461     -0.011      0.004      0.300
 C9   C5 #5      C2     4    2    2    2     120.592     -0.461      0.004     -0.001      0.300
 C2   C5 #5      C10    2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C10  C5 #5      C2     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C9   C5 #5      C10    4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C10  C5 #5      C9     4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C3   C6 #6      C11    2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C11  C6 #6      C3     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C3   C6 #6      C12    2    2    4    2     120.592     -0.461     -0.011      0.004      0.300
 C12  C6 #6      C3     4    2    2    2     120.592     -0.461      0.004     -0.001      0.300
 C11  C6 #6      C12    4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C12  C6 #6      C11    4    2    4    3     118.815     -5.343      0.004     -0.017      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.4071


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   C4 #4          2  2  2  2         0.000       0.000      0.020
 C2   C1   C4   C3 #3          2  2  2  2         0.000       0.000      0.020
 C3   C1   C4   C2 #2          2  2  2  2         0.000       0.000      0.020
 C1   C2   C3   C5 #5          2  2  2  2         0.000       0.000      0.020
 C1   C2   C5   C3 #3          2  2  2  2         0.000       0.000      0.020
 C3   C2   C5   C1 #1          2  2  2  2         0.000       0.000      0.020
 C1   C3   C2   C6 #6          2  2  2  2         0.000       0.000      0.020
 C1   C3   C6   C2 #2          2  2  2  2         0.000       0.000      0.020
 C2   C3   C6   C1 #1          2  2  2  2         0.000       0.000      0.020
 C1   C4   C7   C8 #8          2  2  4  4         0.000       0.000      0.020
 C1   C4   C8   C7 #7          2  2  4  4         0.000       0.000      0.020
 C7   C4   C8   C1 #1          4  2  4  2         0.000       0.000      0.020
 C2   C5   C9   C10 #10        2  2  4  4         0.000       0.000      0.020
 C2   C5   C10  C9 #9          2  2  4  4         0.000       0.000      0.020
 C9   C5   C10  C2 #2          4  2  4  2         0.000       0.000      0.020
 C3   C6   C11  C12 #12        2  2  4  4         0.000       0.000      0.020
 C3   C6   C12  C11 #11        2  2  4  4         0.000       0.000      0.020
 C11  C6   C12  C3 #3          4  2  4  2         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C6        2   2   2   2     1     179.996     0.000   0.094   1.621   0.877
 C1   C2 #2      C5 #5      C9        2   2   2   4     0       0.002     0.000   0.000  12.000   0.000
 C1   C2 #2      C5 #5      C10       2   2   2   4     0     179.997     0.000   0.000  12.000   0.000
 C1   C3 #3      C2 #2      C5        2   2   2   2     1    -180.000     0.000   0.094   1.621   0.877
 C1   C3 #3      C6 #6      C11       2   2   2   4     0     180.000     0.000   0.000  12.000   0.000
 C1   C3 #3      C6 #6      C12       2   2   2   4     0      -0.004     0.000   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C6        2   2   2   2     1    -179.996     0.000   0.094   1.621   0.877
 C2   C1 #1      C4 #4      C7        2   2   2   4     0     179.994     0.000   0.000  12.000   0.000
 C2   C1 #1      C4 #4      C8        2   2   2   4     0      -0.006     0.000   0.000  12.000   0.000
 C2   C3 #3      C1 #1      C4        2   2   2   2     1     179.996     0.000   0.094   1.621   0.877
 C2   C3 #3      C6 #6      C11       2   2   2   4     0       0.007     0.000   0.000  12.000   0.000
 C2   C3 #3      C6 #6      C12       2   2   2   4     0    -179.998     0.000   0.000  12.000   0.000
 C3   C1 #1      C2 #2      C5        2   2   2   2     1     180.000     0.000   0.094   1.621   0.877
 C3   C1 #1      C4 #4      C7        2   2   2   4     0       0.002     0.000   0.000  12.000   0.000
 C3   C1 #1      C4 #4      C8        2   2   2   4     0    -179.999     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      C4        2   2   2   2     1    -179.996     0.000   0.094   1.621   0.877
 C3   C2 #2      C5 #5      C9        2   2   2   4     0    -179.999     0.000   0.000  12.000   0.000
 C3   C2 #2      C5 #5      C10       2   2   2   4     0      -0.004     0.000   0.000  12.000   0.000
 C4   C1 #1      C2 #2      C5        2   2   2   2     1       0.004     0.971   0.094   1.621   0.877
 C4   C1 #1      C3 #3      C6        2   2   2   2     1       0.000     0.971   0.094   1.621   0.877
 C5   C2 #2      C3 #3      C6        2   2   2   2     1      -0.004     0.971   0.094   1.621   0.877

   TOTAL TORSION STRAIN ENERGY =     2.9130


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -30.544     1.269    17.755   -16.486   -31.813     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C4 #4       3.688    0.019    0.332   -0.313    1.126  4.193  0.068 
 C6 #6      C4 #4       3.688    0.019    0.332   -0.313    1.126  4.193  0.068 
 C6 #6      C5 #5       3.688    0.019    0.332   -0.313    1.126  4.193  0.068 
 C7 #7      C2 #2       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C7 #7      C3 #3       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C7 #7      C6 #6       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C8 #8      C2 #2       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C8 #8      C3 #3       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C8 #8      C5 #5       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C9 #9      C1 #1       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C9 #9      C3 #3       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C9 #9      C4 #4       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C9 #9      C8 #8       3.717   -0.010    0.270   -0.279   21.345  4.154  0.068 
 C10 #10    C1 #1       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C10 #10    C3 #3       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C10 #10    C6 #6       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C11 #11    C1 #1       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C11 #11    C2 #2       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C11 #11    C5 #5       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C11 #11    C10 #10     3.717   -0.010    0.270   -0.279   21.345  4.154  0.068 
 C12 #12    C1 #1       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C12 #12    C2 #2       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C12 #12    C4 #4       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C12 #12    C7 #7       3.717   -0.010    0.270   -0.279   21.345  4.154  0.068 
 N1 #13     C1 #1       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N1 #13     C3 #3       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N1 #13     C6 #6       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N1 #13     C8 #8       3.496    0.051    0.397   -0.346  -19.258  4.032  0.068 
 N1 #13     C12 #12     3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N2 #14     C1 #1       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N2 #14     C2 #2       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N2 #14     C5 #5       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N2 #14     C7 #7       3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N2 #14     C9 #9       3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N2 #14     N1 #13      4.451   -0.047    0.012   -0.060   22.896  3.890  0.072 
 N3 #15     C1 #1       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N3 #15     C2 #2       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N3 #15     C4 #4       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N3 #15     C8 #8       3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N3 #15     C10 #10     3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N3 #15     N2 #14      3.715   -0.066    0.129   -0.195   27.371  3.890  0.072 
 N4 #16     C2 #2       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N4 #16     C3 #3       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N4 #16     C6 #6       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N4 #16     C9 #9       3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N4 #16     C11 #11     3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N4 #16     N3 #15      4.451   -0.047    0.012   -0.060   22.895  3.890  0.072 
 N5 #17     C2 #2       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N5 #17     C3 #3       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N5 #17     C5 #5       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N5 #17     C10 #10     3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N5 #17     C12 #12     3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N5 #17     N4 #16      3.715   -0.066    0.129   -0.195   27.371  3.890  0.072 
 N6 #18     C1 #1       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N6 #18     C3 #3       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N6 #18     C4 #4       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N6 #18     C7 #7       3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N6 #18     C11 #11     3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N6 #18     N1 #13      3.715   -0.066    0.129   -0.195   27.371  3.890  0.072 
 N6 #18     N5 #17      4.451   -0.047    0.012   -0.060   22.895  3.890  0.072 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CISMOG

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
       PI PAIR ON O OR S          13
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
  EXOCYCLIC MULT BOND           4           2
  EXOCYCLIC MULT BOND           5           3
  EXOCYCLIC MULT BOND          11          14
  EXOCYCLIC MULT BOND           8          10
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        65    N2 #3        65    C1 #4        64
 C2 #5        64    C3 #6        37    H1 #7         5    C1B #8       64
 C3B #9       37    N1B #10      65    C2B #11      64    H1B #12       5
 S1B #13      44    N2B #14      65
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5A    N2 #3       N5A    C1 #4       C5B 
 C2 #5       C5B    C3 #6       CB     H1 #7       HC     C1B #8      C5B 
 C3B #9      CB     N1B #10     N5A    C2B #11     C5B    H1B #12     HC  
 S1B #13     STHI   N2B #14     N5A 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.441    N1 #2     -0.510    N2 #3     -0.510    C1 #4      0.289
 C2 #5      0.289    C3 #6     -0.150    H1 #7      0.150    C1B #8     0.289
 C3B #9    -0.150    N1B #10   -0.510    C2B #11    0.289    H1B #12    0.150
 S1B #13    0.441    N2B #14   -0.510
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    H1 #7      0.000    C1B #8     0.000
 C3B #9     0.000    N1B #10    0.000    C2B #11    0.000    H1B #12    0.000
 S1B #13    0.000    N2B #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.82537
 
 Bond Stretching          3.37329
 Angle Bending           15.95968
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.91451
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       22.66674
     vdW Attraction     -12.87313
     Net vdW              9.79361
 Electrostatic            6.61330
 
     RMS gradient =  1.23E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #2         44   65     0      1.674    1.684   -0.010     0.024     3.374
 S1 #1      N2 #3         44   65     0      1.676    1.684   -0.008     0.016     3.374
 N1 #2      C1 #4         65   64     0      1.325    1.335   -0.010     0.057     8.258
 N2 #3      C2 #5         65   64     0      1.347    1.335    0.012     0.086     8.258
 C1 #4      C2 #5         64   64     0      1.459    1.418    0.041     0.487     4.313
 C1 #4      C1B #8        64   64     0      1.443    1.418    0.025     0.185     4.313
 C2 #5      C3 #6         64   37     0      1.422    1.379    0.043     0.738     6.161
 C3 #6      H1 #7         37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #6      C3B #9        37   37     0      1.406    1.374    0.032     0.375     5.573
 C1B #8     N1B #10       64   65     0      1.325    1.335   -0.010     0.057     8.258
 C1B #8     C2B #11       64   64     0      1.459    1.418    0.041     0.486     4.313
 C3B #9     C2B #11       37   64     0      1.422    1.379    0.043     0.737     6.161
 C3B #9     H1B #12       37    5     0      1.086    1.084    0.002     0.001     5.306
 N1B #10    S1B #13       65   44     0      1.674    1.684   -0.010     0.023     3.374
 C2B #11    N2B #14       64   65     0      1.347    1.335    0.012     0.086     8.258
 S1B #13    N2B #14       44   65     0      1.676    1.684   -0.008     0.016     3.374

      TOTAL BOND STRAIN ENERGY =     3.3733


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0     100.650    101.147     -0.497      0.008      1.530
 S1   N1 #2      C1    44   65   64    0     102.730    103.829     -1.099      0.038      1.430
 S1   N2 #3      C2    44   65   64    0     106.960    103.829      3.131      0.301      1.430
 N1   C1 #4      C2    65   64   64    0     119.395    113.570      5.825      0.654      0.916
 N1   C1 #4      C1B   65   64   64    0     123.806    113.570     10.236      1.954      0.916
 C2   C1 #4      C1B   64   64   64    0     116.799    115.037      1.762      0.065      0.967
 N2   C2 #5      C1    65   64   64    0     110.265    113.570     -3.305      0.224      0.916
 N2   C2 #5      C3    65   64   37    0     124.959    134.844     -9.885      1.830      0.799
 C1   C2 #5      C3    64   64   37    0     124.776    136.087    -11.311      2.584      0.854
 C2   C3 #6      H1    64   37    5    0     120.401    121.446     -1.045      0.013      0.523
 C2   C3 #6      C3B   64   37   37    0     118.425    112.567      5.858      0.305      0.423
 H1   C3 #6      C3B    5   37   37    0     121.174    120.571      0.603      0.004      0.563
 C1   C1B #8     N1B   64   64   65    0     123.804    113.570     10.234      1.953      0.916
 C1   C1B #8     C2B   64   64   64    0     116.798    115.037      1.761      0.065      0.967
 N1B  C1B #8     C2B   65   64   64    0     119.398    113.570      5.828      0.654      0.916
 C3   C3B #9     C2B   37   37   64    0     118.424    112.567      5.857      0.305      0.423
 C3   C3B #9     H1B   37   37    5    0     121.176    120.571      0.605      0.005      0.563
 C2B  C3B #9     H1B   64   37    5    0     120.400    121.446     -1.046      0.013      0.523
 C1B  N1B #10    S1B   64   65   44    0     102.729    103.829     -1.100      0.038      1.430
 C1B  C2B #11    C3B   64   64   37    0     124.778    136.087    -11.309      2.583      0.854
 C1B  C2B #11    N2B   64   64   65    0     110.264    113.570     -3.306      0.225      0.916
 C3B  C2B #11    N2B   37   64   65    0     124.958    134.844     -9.886      1.830      0.799
 N1B  S1B #13    N2B   65   44   65    0     100.647    101.147     -0.500      0.008      1.530
 C2B  N2B #14    S1B   64   65   44    0     106.961    103.829      3.132      0.301      1.430

     TOTAL ANGLE STRAIN ENERGY =    15.9597


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0     100.650     -0.497     -0.010      0.004      0.300
 N2   S1 #1      N1    65   44   65    0     100.650     -0.497     -0.008      0.003      0.300
 S1   N1 #2      C1    44   65   64    0     102.730     -1.099     -0.010      0.022      0.816
 C1   N1 #2      S1    64   65   44    0     102.730     -1.099     -0.010      0.015      0.543
 S1   N2 #3      C2    44   65   64    0     106.960      3.131     -0.008     -0.051      0.816
 C2   N2 #3      S1    64   65   44    0     106.960      3.131      0.012      0.052      0.543
 N1   C1 #4      C2    65   64   64    0     119.395      5.825     -0.010     -0.057      0.403
 C2   C1 #4      N1    64   64   65    0     119.395      5.825      0.041      0.048      0.079
 N1   C1 #4      C1B   65   64   64    0     123.806     10.236     -0.010     -0.100      0.403
 C1B  C1 #4      N1    64   64   65    0     123.806     10.236      0.025      0.051      0.079
 C2   C1 #4      C1B   64   64   64    0     116.799      1.762      0.041      0.055      0.300
 C1B  C1 #4      C2    64   64   64    0     116.799      1.762      0.025      0.033      0.300
 N2   C2 #5      C1    65   64   64    0     110.265     -3.305      0.012     -0.041      0.403
 C1   C2 #5      N2    64   64   65    0     110.265     -3.305      0.041     -0.027      0.079
 N2   C2 #5      C3    65   64   37    0     124.959     -9.885      0.012     -0.091      0.300
 C3   C2 #5      N2    37   64   65    0     124.959     -9.885      0.043     -0.317      0.300
 C1   C2 #5      C3    64   64   37    0     124.776    -11.311      0.041     -0.442      0.377
 C3   C2 #5      C1    37   64   64    0     124.776    -11.311      0.043     -0.335      0.277
 C2   C3 #6      H1    64   37    5    0     120.401     -1.045      0.043     -0.041      0.364
 H1   C3 #6      C2     5   37   64    0     120.401     -1.045      0.002     -0.001      0.167
 C2   C3 #6      C3B   64   37   37    0     118.425      5.858      0.043     -0.143     -0.229
 C3B  C3 #6      C2    37   37   64    0     118.425      5.858      0.032     -0.106     -0.229
 H1   C3 #6      C3B    5   37   37    0     121.174      0.603      0.002      0.001      0.279
 C3B  C3 #6      H1    37   37    5    0     121.174      0.603      0.032      0.012      0.250
 C1   C1B #8     N1B   64   64   65    0     123.804     10.234      0.025      0.051      0.079
 N1B  C1B #8     C1    65   64   64    0     123.804     10.234     -0.010     -0.101      0.403
 C1   C1B #8     C2B   64   64   64    0     116.798      1.761      0.025      0.033      0.300
 C2B  C1B #8     C1    64   64   64    0     116.798      1.761      0.041      0.055      0.300
 N1B  C1B #8     C2B   65   64   64    0     119.398      5.828     -0.010     -0.057      0.403
 C2B  C1B #8     N1B   64   64   65    0     119.398      5.828      0.041      0.048      0.079
 C3   C3B #9     C2B   37   37   64    0     118.424      5.857      0.032     -0.106     -0.229
 C2B  C3B #9     C3    64   37   37    0     118.424      5.857      0.043     -0.143     -0.229
 C3   C3B #9     H1B   37   37    5    0     121.176      0.605      0.032      0.012      0.250
 H1B  C3B #9     C3     5   37   37    0     121.176      0.605      0.002      0.001      0.279
 C2B  C3B #9     H1B   64   37    5    0     120.400     -1.046      0.043     -0.041      0.364
 H1B  C3B #9     C2B    5   37   64    0     120.400     -1.046      0.002     -0.001      0.167
 C1B  N1B #10    S1B   64   65   44    0     102.729     -1.100     -0.010      0.015      0.543
 S1B  N1B #10    C1B   44   65   64    0     102.729     -1.100     -0.010      0.022      0.816
 C1B  C2B #11    C3B   64   64   37    0     124.778    -11.309      0.041     -0.441      0.377
 C3B  C2B #11    C1B   37   64   64    0     124.778    -11.309      0.043     -0.335      0.277
 C1B  C2B #11    N2B   64   64   65    0     110.264     -3.306      0.041     -0.027      0.079
 N2B  C2B #11    C1B   65   64   64    0     110.264     -3.306      0.012     -0.041      0.403
 C3B  C2B #11    N2B   37   64   65    0     124.958     -9.886      0.043     -0.317      0.300
 N2B  C2B #11    C3B   65   64   37    0     124.958     -9.886      0.012     -0.090      0.300
 N1B  S1B #13    N2B   65   44   65    0     100.647     -0.500     -0.010      0.004      0.300
 N2B  S1B #13    N1B   65   44   65    0     100.647     -0.500     -0.008      0.003      0.300
 C2B  N2B #14    S1B   64   65   44    0     106.961      3.132      0.012      0.052      0.543
 S1B  N2B #14    C2B   44   65   64    0     106.961      3.132     -0.008     -0.051      0.816

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.9145


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C1B #8        65 64 64 64         0.000       0.000      0.040
 N1   C1   C1B  C2 #5         65 64 64 64         0.000       0.000      0.040
 C2   C1   C1B  N1 #2         64 64 64 65         0.000       0.000      0.040
 N2   C2   C1   C3 #6         65 64 64 37         0.000       0.000      0.040
 N2   C2   C3   C1 #4         65 64 37 64         0.000       0.000      0.040
 C1   C2   C3   N2 #3         64 64 37 65         0.000       0.000      0.040
 C2   C3   H1   C3B #9        64 37  5 37         0.000       0.000      0.012
 C2   C3   C3B  H1 #7         64 37 37  5         0.000       0.000      0.012
 H1   C3   C3B  C2 #5          5 37 37 64         0.000       0.000      0.012
 C1   C1B  N1B  C2B #11       64 64 65 64         0.000       0.000      0.040
 C1   C1B  C2B  N1B #10       64 64 64 65         0.000       0.000      0.040
 N1B  C1B  C2B  C1 #4         65 64 64 64         0.000       0.000      0.040
 C3   C3B  C2B  H1B #12       37 37 64  5         0.000       0.000      0.012
 C3   C3B  H1B  C2B #11       37 37  5 64         0.000       0.000      0.012
 C2B  C3B  H1B  C3 #6         64 37  5 37         0.000       0.000      0.012
 C1B  C2B  C3B  N2B #14       64 64 37 65         0.000       0.000      0.040
 C1B  C2B  N2B  C3B #9        64 64 65 37         0.000       0.000      0.040
 C3B  C2B  N2B  C1B #8        37 64 65 64         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      C1 #4      C2       44  65  64  64     0      -0.002     0.000   0.000   7.000   0.000
 S1   N1 #2      C1 #4      C1B      44  65  64  64     0     179.997     0.000   0.000   7.000   0.000
 S1   N2 #3      C2 #5      C1       44  65  64  64     0      -0.002     0.000   0.000   7.000   0.000
 S1   N2 #3      C2 #5      C3       44  65  64  37     0    -179.997     0.000   0.000   7.000   0.000
 N1   S1 #1      N2 #3      C2       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #4      C2 #5      N2       65  64  64  65     0       0.003     0.000   0.000   7.000   0.000
 N1   C1 #4      C2 #5      C3       65  64  64  37     0     179.998     0.000   0.000   7.000   0.000
 N1   C1 #4      C1B #8     N1B      65  64  64  65     0       0.004     0.000   0.000   7.000   0.000
 N1   C1 #4      C1B #8     C2B      65  64  64  64     0     179.999     0.000   0.000   7.000   0.000
 N2   S1 #1      N1 #2      C1       65  44  65  64     0       0.001     0.000   0.000   7.000   0.000
 N2   C2 #5      C1 #4      C1B      65  64  64  64     0    -179.997     0.000   0.000   7.000   0.000
 N2   C2 #5      C3 #6      H1       65  64  37   5     0      -0.004     0.000   0.000   7.000   0.000
 N2   C2 #5      C3 #6      C3B      65  64  37  37     0     179.998     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H1       64  64  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      C3B      64  64  37  37     0       0.004     0.000   0.000   7.000   0.000
 C1   C1B #8     N1B #10    S1B      64  64  65  44     0     179.999     0.000   0.000   7.000   0.000
 C1   C1B #8     C2B #11    C3B      64  64  64  37     0       0.003     0.000   0.000   7.000   0.000
 C1   C1B #8     C2B #11    N2B      64  64  64  65     0    -179.997     0.000   0.000   7.000   0.000
 C2   C1 #4      C1B #8     N1B      64  64  64  65     0    -179.996     0.000   0.000   7.000   0.000
 C2   C1 #4      C1B #8     C2B      64  64  64  64     0      -0.001     0.000   0.000   7.000   0.000
 C2   C3 #6      C3B #9     C2B      64  37  37  64     0      -0.002     0.000   0.000   7.000   0.000
 C2   C3 #6      C3B #9     H1B      64  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C1B      37  64  64  64     0      -0.002     0.000   0.000   7.000   0.000
 C3   C3B #9     C2B #11    C1B      37  37  64  64     0      -0.001     0.000   0.000   7.000   0.000
 C3   C3B #9     C2B #11    N2B      37  37  64  65     0     179.999     0.000   0.000   7.000   0.000
 H1   C3 #6      C3B #9     C2B       5  37  37  64     0     179.999     0.000   0.000   7.000   0.000
 H1   C3 #6      C3B #9     H1B       5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 C1B  N1B #10    S1B #13    N2B      64  65  44  65     0      -0.004     0.000   0.000   7.000   0.000
 C1B  C2B #11    C3B #9     H1B      64  64  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C1B  C2B #11    N2B #14    S1B      64  64  65  44     0      -0.001     0.000   0.000   7.000   0.000
 C3B  C2B #11    C1B #8     N1B      37  64  64  65     0     179.998     0.000   0.000   7.000   0.000
 C3B  C2B #11    N2B #14    S1B      37  64  65  44     0     179.999     0.000   0.000   7.000   0.000
 N1B  C1B #8     C2B #11    N2B      65  64  64  65     0      -0.002     0.000   0.000   7.000   0.000
 N1B  S1B #13    N2B #14    C2B      65  44  65  64     0       0.003     0.000   0.000   7.000   0.000
 C2B  C1B #8     N1B #10    S1B      64  64  65  44     0       0.004     0.000   0.000   7.000   0.000
 H1B  C3B #9     C2B #11    N2B       5  37  64  65     0       0.002     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.407     9.794    22.667   -12.873     6.613     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      S1 #1       3.833   -0.017    0.537   -0.554   -4.247  4.286  0.134 
 C3 #6      N1 #2       3.731   -0.041    0.193   -0.234    5.034  4.055  0.068 
 H1 #7      S1 #1       4.351   -0.034    0.012   -0.046    4.996  3.929  0.044 
 H1 #7      N2 #3       2.748    0.315    0.635   -0.320   -6.803  3.563  0.030 
 H1 #7      C1 #4       3.524   -0.017    0.062   -0.079    3.019  3.793  0.025 
 C1B #8     S1 #1       3.776    0.032    0.642   -0.610    8.298  4.286  0.134 
 C1B #8     N2 #3       3.626   -0.008    0.273   -0.281   -9.968  4.055  0.068 
 C1B #8     C3 #6       2.923    2.506    3.899   -1.393   -3.629  4.193  0.068 
 C1B #8     H1 #7       4.008   -0.022    0.012   -0.034    3.545  3.793  0.025 
 C3B #9     S1 #1       4.815   -0.095    0.029   -0.125   -4.520  4.286  0.134 
 C3B #9     N1 #2       4.245   -0.063    0.038   -0.101    5.908  4.055  0.068 
 C3B #9     N2 #3       3.697   -0.032    0.216   -0.248    5.079  4.055  0.068 
 C3B #9     C1 #4       2.923    2.506    3.899   -1.393   -3.629  4.193  0.068 
 N1B #10    S1 #1       4.520   -0.107    0.045   -0.151  -16.341  4.162  0.130 
 N1B #10    N1 #2       2.918    1.123    2.052   -0.929   21.785  3.890  0.072 
 N1B #10    C2 #5       3.719   -0.038    0.201   -0.239   -9.722  4.055  0.068 
 N1B #10    C3 #6       4.245   -0.063    0.038   -0.101    5.908  4.055  0.068 
 N1B #10    C3B #9      3.731   -0.041    0.193   -0.234    5.034  4.055  0.068 
 C2B #11    S1 #1       4.755   -0.101    0.035   -0.135    8.810  4.286  0.134 
 C2B #11    N1 #2       3.719   -0.038    0.201   -0.239   -9.722  4.055  0.068 
 C2B #11    N2 #3       4.100   -0.067    0.059   -0.126  -11.774  4.055  0.068 
 C2B #11    C2 #5       2.759    4.482    6.492   -2.010    7.395  4.193  0.068 
 C2B #11    H1 #7       3.426   -0.008    0.087   -0.095    3.104  3.793  0.025 
 H1B #12    C1 #4       4.008   -0.022    0.012   -0.034    3.545  3.793  0.025 
 H1B #12    C2 #5       3.426   -0.008    0.087   -0.095    3.103  3.793  0.025 
 H1B #12    H1 #7       2.530    0.032    0.154   -0.123    2.172  2.970  0.022 
 H1B #12    C1B #8      3.524   -0.017    0.062   -0.079    3.019  3.793  0.025 
 S1B #13    N1 #2       4.520   -0.107    0.045   -0.151  -16.340  4.162  0.130 
 S1B #13    C1 #4       3.776    0.032    0.642   -0.610    8.298  4.286  0.134 
 S1B #13    C2 #5       4.755   -0.101    0.035   -0.135    8.810  4.286  0.134 
 S1B #13    C3 #6       4.815   -0.095    0.029   -0.125   -4.520  4.286  0.134 
 S1B #13    C3B #9      3.833   -0.017    0.537   -0.554   -4.247  4.286  0.134 
 S1B #13    H1B #12     4.351   -0.034    0.012   -0.046    4.996  3.929  0.044 
 N2B #14    C1 #4       3.626   -0.008    0.273   -0.281   -9.969  4.055  0.068 
 N2B #14    C2 #5       4.100   -0.067    0.059   -0.126  -11.774  4.055  0.068 
 N2B #14    C3 #6       3.697   -0.032    0.216   -0.248    5.079  4.055  0.068 
 N2B #14    H1B #12     2.748    0.315    0.635   -0.320   -6.803  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CISPOJ

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          13
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           2           1
  EXOCYCLIC MULT BOND           3           4
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          12
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        63    C3 #3        64    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        64    C8 #8        63
 N1 #9        66    N2 #10       66    N3 #11       65    N4 #12       39
 N5 #13       39    N6 #14       65    N7 #15       45    N8 #16       45
 O1 #17       32    O2 #18       32    O3 #19       32    O4 #20       32
 H1 #21        5    H5 #22        5    H7 #23        5    H4 #24       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       C5A    C3 #3       C5B    C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       C5B    C8 #8       C5A 
 N1 #9       N5B    N2 #10      N5B    N3 #11      N5A    N4 #12      NPYL
 N5 #13      NPYL   N6 #14      N5A    N7 #15      NO2    N8 #16      NO2 
 O1 #17      O2N    O2 #18      O2N    O3 #19      O2N    O4 #20      O2N 
 H1 #21      HC     H5 #22      HC     H7 #23      HC     H4 #24      HPYL
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.150    C2 #2     -0.152    C3 #3      0.000    C4 #4      0.133
 C5 #5     -0.150    C6 #6      0.133    C7 #7      0.139    C8 #8      0.111
 N1 #9     -0.338    N2 #10     0.000    N3 #11    -0.418    N4 #12     0.300
 N5 #13     0.646    N6 #14    -0.707    N7 #15     0.907    N8 #16     0.907
 O1 #17    -0.520    O2 #18    -0.520    O3 #19    -0.520    O4 #20    -0.520
 H1 #21     0.150    H5 #22     0.150    H7 #23     0.150    H4 #24     0.270
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N1 #9      0.000    N2 #10     0.000    N3 #11     0.000    N4 #12     0.000
 N5 #13     0.000    N6 #14     0.000    N7 #15     0.000    N8 #16     0.000
 O1 #17     0.000    O2 #18     0.000    O3 #19     0.000    O4 #20     0.000
 H1 #21     0.000    H5 #22     0.000    H7 #23     0.000    H4 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     69.57227
 
 Bond Stretching          3.54236
 Angle Bending            9.95666
 Out-of-Plane Bending     0.00143
 Stretch-Bend             0.87045
 Bond Torsion
     Rotatable Bonds      1.55358
     Ring Bonds           0.00647
     Total Torsion        1.56005
 Nonbonded
     vdW Repulsion       59.22089
     vdW Attraction     -29.81242
     Net vdW             29.40847
 Electrostatic           24.23285
 
     RMS gradient =  1.97E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   63     0      1.410    1.372    0.038     0.598     6.095
 C1 #1      C6 #6         37   37     0      1.408    1.374    0.034     0.429     5.573
 C1 #1      H1 #21        37    5     0      1.089    1.084    0.005     0.011     5.306
 C2 #2      C3 #3         63   64     0      1.398    1.377    0.021     0.226     7.118
 C2 #2      N5 #13        63   39     0      1.386    1.364    0.022     0.205     6.301
 C3 #3      C4 #4         64   37     0      1.412    1.379    0.033     0.456     6.161
 C3 #3      C7 #7         64   64     0      1.414    1.418   -0.004     0.004     4.313
 C4 #4      C5 #5         37   37     0      1.404    1.374    0.030     0.338     5.573
 C4 #4      N7 #15        37   45     0      1.459    1.431    0.028     0.252     4.705
 C5 #5      C6 #6         37   37     0      1.398    1.374    0.024     0.227     5.573
 C5 #5      H5 #22        37    5     0      1.090    1.084    0.006     0.013     5.306
 C6 #6      N8 #16        37   45     0      1.472    1.431    0.041     0.527     4.705
 C7 #7      N6 #14        64   65     0      1.334    1.335   -0.001     0.001     8.258
 C7 #7      H7 #23        64    5     0      1.085    1.080    0.005     0.009     5.506
 C8 #8      N1 #9         63   66     0      1.313    1.313    0.000     0.000     8.326
 C8 #8      N4 #12        63   39     0      1.358    1.364   -0.006     0.015     6.301
 C8 #8      N5 #13        63   39     1      1.376    1.369    0.007     0.023     6.137
 N1 #9      N2 #10        66   66     0      1.378    1.368    0.010     0.027     3.874
 N2 #10     N3 #11        66   65     0      1.329    1.323    0.006     0.019     7.243
 N3 #11     N4 #12        65   39     0      1.341    1.339    0.002     0.001     5.513
 N4 #12     H4 #24        39   23     0      1.014    1.012    0.002     0.002     7.112
 N5 #13     N6 #14        39   65     0      1.355    1.339    0.016     0.100     5.513
 N7 #15     O1 #17        45   32     0      1.237    1.233    0.004     0.013     9.420
 N7 #15     O2 #18        45   32     0      1.237    1.233    0.004     0.013     9.420
 N8 #16     O3 #19        45   32     0      1.238    1.233    0.005     0.018     9.420
 N8 #16     O4 #20        45   32     0      1.237    1.233    0.004     0.013     9.420

      TOTAL BOND STRAIN ENERGY =     3.5424


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    63   37   37    0     117.769    111.243      6.526      0.426      0.478
 C2   C1 #1      H1    63   37    5    0     120.686    121.238     -0.552      0.005      0.702
 C6   C1 #1      H1    37   37    5    0     121.545    120.571      0.974      0.012      0.563
 C1   C2 #2      C3    37   63   64    0     122.272    122.881     -0.609      0.006      0.679
 C1   C2 #2      N5    37   63   39    0     131.975    132.046     -0.071      0.000      1.011
 C3   C2 #2      N5    64   63   39    0     105.753    107.255     -1.502      0.041      0.813
 C2   C3 #3      C4    63   64   37    0     118.153    117.966      0.187      0.001      0.906
 C2   C3 #3      C7    63   64   64    0     104.200    108.239     -4.039      0.318      0.866
 C4   C3 #3      C7    37   64   64    0     137.645    136.087      1.558      0.045      0.854
 C3   C4 #4      C5    64   37   37    0     121.136    112.567      8.569      0.640      0.423
 C3   C4 #4      N7    64   37   45    0     119.142    110.199      8.943      1.900      1.156
 C5   C4 #4      N7    37   37   45    0     119.719    112.337      7.382      1.262      1.114
 C4   C5 #5      C6    37   37   37    0     119.076    119.977     -0.901      0.012      0.669
 C4   C5 #5      H5    37   37    5    0     120.133    120.571     -0.438      0.002      0.563
 C6   C5 #5      H5    37   37    5    0     120.791    120.571      0.220      0.001      0.563
 C1   C6 #6      C5    37   37   37    0     121.593    119.977      1.616      0.038      0.669
 C1   C6 #6      N8    37   37   45    0     119.153    112.337      6.816      1.081      1.114
 C5   C6 #6      N8    37   37   45    0     119.254    112.337      6.917      1.112      1.114
 C3   C7 #7      N6    64   64   65    0     113.038    113.570     -0.532      0.006      0.916
 C3   C7 #7      H7    64   64    5    0     128.519    127.405      1.114      0.015      0.546
 N6   C7 #7      H7    65   64    5    0     118.444    118.412      0.032      0.000      0.664
 N1   C8 #8      N4    66   63   39    0     109.181    110.865     -1.684      0.064      1.012
 N1   C8 #8      N5    66   63   39    1     127.371    120.834      6.537      0.979      1.095
 N4   C8 #8      N5    39   63   39    1     123.448    119.174      4.274      0.429      1.105
 C8   N1 #9      N2    63   66   66    0     105.174    106.735     -1.561      0.076      1.406
 N1   N2 #10     N3    66   66   65    0     111.178    111.306     -0.128      0.001      1.932
 N2   N3 #11     N4    66   65   39    0     105.147    106.360     -1.213      0.052      1.589
 C8   N4 #12     N3    63   39   65    0     109.320    112.087     -2.767      0.220      1.284
 C8   N4 #12     H4    63   39   23    0     129.503    127.770      1.733      0.036      0.551
 N3   N4 #12     H4    65   39   23    0     121.178    118.352      2.826      0.129      0.752
 C2   N5 #13     C8    63   39   63    1     130.234    128.078      2.156      0.089      0.887
 C2   N5 #13     N6    63   39   65    0     112.807    112.087      0.720      0.015      1.284
 C8   N5 #13     N6    63   39   65    1     116.958    117.990     -1.032      0.027      1.146
 C7   N6 #14     N5    64   65   39    0     104.199    101.550      2.649      0.262      1.738
 C4   N7 #15     O1    37   45   32    0     117.902    117.857      0.045      0.000      1.298
 C4   N7 #15     O2    37   45   32    0     117.121    117.857     -0.736      0.015      1.298
 O1   N7 #15     O2    32   45   32    0     124.976    128.036     -3.060      0.307      1.467
 C6   N8 #16     O3    37   45   32    0     117.433    117.857     -0.424      0.005      1.298
 C6   N8 #16     O4    37   45   32    0     117.694    117.857     -0.163      0.001      1.298
 O3   N8 #16     O4    32   45   32    0     124.873    128.036     -3.163      0.329      1.467

     TOTAL ANGLE STRAIN ENERGY =     9.9567


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    63   37   37    0     117.769      6.526      0.038     -0.135     -0.215
 C6   C1 #1      C2    37   37   63    0     117.769      6.526      0.034     -0.096     -0.173
 C2   C1 #1      H1    63   37    5    0     120.686     -0.552      0.038     -0.023      0.434
 H1   C1 #1      C2     5   37   63    0     120.686     -0.552      0.005     -0.002      0.216
 C6   C1 #1      H1    37   37    5    0     121.545      0.974      0.034      0.021      0.250
 H1   C1 #1      C6     5   37   37    0     121.545      0.974      0.005      0.004      0.279
 C1   C2 #2      C3    37   63   64    0     122.272     -0.609      0.038      0.003     -0.045
 C3   C2 #2      C1    64   63   37    0     122.272     -0.609      0.021     -0.016      0.497
 C1   C2 #2      N5    37   63   39    0     131.975     -0.071      0.038     -0.001      0.178
 N5   C2 #2      C1    39   63   37    0     131.975     -0.071      0.022     -0.002      0.523
 C3   C2 #2      N5    64   63   39    0     105.753     -1.502      0.021     -0.033      0.409
 N5   C2 #2      C3    39   63   64    0     105.753     -1.502      0.022     -0.035      0.422
 C2   C3 #3      C4    63   64   37    0     118.153      0.187      0.021      0.003      0.299
 C4   C3 #3      C2    37   64   63    0     118.153      0.187      0.033      0.001      0.059
 C2   C3 #3      C7    63   64   64    0     104.200     -4.039      0.021     -0.045      0.206
 C7   C3 #3      C2    64   64   63    0     104.200     -4.039     -0.004      0.001      0.030
 C4   C3 #3      C7    37   64   64    0     137.645      1.558      0.033      0.036      0.277
 C7   C3 #3      C4    64   64   37    0     137.645      1.558     -0.004     -0.005      0.377
 C3   C4 #4      C5    64   37   37    0     121.136      8.569      0.033     -0.163     -0.229
 C5   C4 #4      C3    37   37   64    0     121.136      8.569      0.030     -0.147     -0.229
 C3   C4 #4      N7    64   37   45    0     119.142      8.943      0.033      0.223      0.300
 N7   C4 #4      C3    45   37   64    0     119.142      8.943      0.028      0.189      0.300
 C5   C4 #4      N7    37   37   45    0     119.719      7.382      0.030      0.166      0.300
 N7   C4 #4      C5    45   37   37    0     119.719      7.382      0.028      0.156      0.300
 C4   C5 #5      C6    37   37   37    0     119.076     -0.901      0.030      0.028     -0.411
 C6   C5 #5      C4    37   37   37    0     119.076     -0.901      0.024      0.023     -0.411
 C4   C5 #5      H5    37   37    5    0     120.133     -0.438      0.030     -0.008      0.250
 H5   C5 #5      C4     5   37   37    0     120.133     -0.438      0.006     -0.002      0.279
 C6   C5 #5      H5    37   37    5    0     120.791      0.220      0.024      0.003      0.250
 H5   C5 #5      C6     5   37   37    0     120.791      0.220      0.006      0.001      0.279
 C1   C6 #6      C5    37   37   37    0     121.593      1.616      0.034     -0.056     -0.411
 C5   C6 #6      C1    37   37   37    0     121.593      1.616      0.024     -0.041     -0.411
 C1   C6 #6      N8    37   37   45    0     119.153      6.816      0.034      0.174      0.300
 N8   C6 #6      C1    45   37   37    0     119.153      6.816      0.041      0.211      0.300
 C5   C6 #6      N8    37   37   45    0     119.254      6.917      0.024      0.127      0.300
 N8   C6 #6      C5    45   37   37    0     119.254      6.917      0.041      0.214      0.300
 C3   C7 #7      N6    64   64   65    0     113.038     -0.532     -0.004      0.000      0.079
 N6   C7 #7      C3    65   64   64    0     113.038     -0.532     -0.001      0.001      0.403
 C3   C7 #7      H7    64   64    5    0     128.519      1.114     -0.004     -0.004      0.369
 H7   C7 #7      C3     5   64   64    0     128.519      1.114      0.005      0.001      0.085
 N6   C7 #7      H7    65   64    5    0     118.444      0.032     -0.001      0.000      0.436
 H7   C7 #7      N6     5   64   65    0     118.444      0.032      0.005      0.000      0.051
 N1   C8 #8      N4    66   63   39    0     109.181     -1.684      0.000      0.000      0.525
 N4   C8 #8      N1    39   63   66    0     109.181     -1.684     -0.006      0.010      0.436
 N1   C8 #8      N5    66   63   39    1     127.371      6.537      0.000     -0.001      0.300
 N5   C8 #8      N1    39   63   66    1     127.371      6.537      0.007      0.036      0.300
 N4   C8 #8      N5    39   63   39    1     123.448      4.274     -0.006     -0.018      0.300
 N5   C8 #8      N4    39   63   39    1     123.448      4.274      0.007      0.024      0.300
 C8   N1 #9      N2    63   66   66    0     105.174     -1.561      0.000      0.000      0.234
 N2   N1 #9      C8    66   66   63    0     105.174     -1.561      0.010     -0.003      0.077
 N1   N2 #10     N3    66   66   65    0     111.178     -0.128      0.010      0.000      0.101
 N3   N2 #10     N1    65   66   66    0     111.178     -0.128      0.006      0.000      0.199
 N2   N3 #11     N4    66   65   39    0     105.147     -1.213      0.006     -0.005      0.258
 N4   N3 #11     N2    39   65   66    0     105.147     -1.213      0.002     -0.002      0.397
 C8   N4 #12     N3    63   39   65    0     109.320     -2.767     -0.006      0.029      0.741
 N3   N4 #12     C8    65   39   63    0     109.320     -2.767      0.002     -0.006      0.506
 C8   N4 #12     H4    63   39   23    0     129.503      1.733     -0.006     -0.010      0.422
 H4   N4 #12     C8    23   39   63    0     129.503      1.733      0.002     -0.001     -0.131
 N3   N4 #12     H4    65   39   23    0     121.178      2.826      0.002      0.004      0.281
 H4   N4 #12     N3    23   39   65    0     121.178      2.826      0.002     -0.002     -0.122
 C2   N5 #13     C8    63   39   63    1     130.234      2.156      0.022      0.035      0.300
 C8   N5 #13     C2    63   39   63    1     130.234      2.156      0.007      0.012      0.300
 C2   N5 #13     N6    63   39   65    0     112.807      0.720      0.022      0.029      0.741
 N6   N5 #13     C2    65   39   63    0     112.807      0.720      0.016      0.015      0.506
 C8   N5 #13     N6    63   39   65    1     116.958     -1.032      0.007     -0.006      0.300
 N6   N5 #13     C8    65   39   63    1     116.958     -1.032      0.016     -0.013      0.300
 C7   N6 #14     N5    64   65   39    0     104.199      2.649     -0.001     -0.004      0.644
 N5   N6 #14     C7    39   65   64    0     104.199      2.649      0.016      0.057      0.528
 C4   N7 #15     O1    37   45   32    0     117.902      0.045      0.028      0.001      0.300
 O1   N7 #15     C4    32   45   37    0     117.902      0.045      0.004      0.000      0.300
 C4   N7 #15     O2    37   45   32    0     117.121     -0.736      0.028     -0.016      0.300
 O2   N7 #15     C4    32   45   37    0     117.121     -0.736      0.004     -0.002      0.300
 O1   N7 #15     O2    32   45   32    0     124.976     -3.060      0.004     -0.010      0.300
 O2   N7 #15     O1    32   45   32    0     124.976     -3.060      0.004     -0.010      0.300
 C6   N8 #16     O3    37   45   32    0     117.433     -0.424      0.041     -0.013      0.300
 O3   N8 #16     C6    32   45   37    0     117.433     -0.424      0.005     -0.002      0.300
 C6   N8 #16     O4    37   45   32    0     117.694     -0.163      0.041     -0.005      0.300
 O4   N8 #16     C6    32   45   37    0     117.694     -0.163      0.004     -0.001      0.300
 O3   N8 #16     O4    32   45   32    0     124.873     -3.163      0.005     -0.012      0.300
 O4   N8 #16     O3    32   45   32    0     124.873     -3.163      0.004     -0.011      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8704


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   H1 #21        63 37 37  5         0.000       0.000      0.008
 C2   C1   H1   C6 #6         63 37  5 37         0.000       0.000      0.008
 C6   C1   H1   C2 #2         37 37  5 63         0.000       0.000      0.008
 C1   C2   C3   N5 #13        37 63 64 39         0.000       0.000      0.010
 C1   C2   N5   C3 #3         37 63 39 64         0.000       0.000      0.010
 C3   C2   N5   C1 #1         64 63 39 37         0.000       0.000      0.010
 C2   C3   C4   C7 #7         63 64 37 64        -0.398       0.000     -0.011
 C2   C3   C7   C4 #4         63 64 64 37         0.362       0.000     -0.011
 C4   C3   C7   C2 #2         37 64 64 63        -0.521       0.000     -0.011
 C3   C4   C5   N7 #15        64 37 37 45        -0.544       0.000      0.035
 C3   C4   N7   C5 #5         64 37 45 37         0.533       0.000      0.035
 C5   C4   N7   C3 #3         37 37 45 64        -0.536       0.000      0.035
 C4   C5   C6   H5 #22        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   N8 #16        37 37 37 45        -0.069       0.000      0.035
 C1   C6   N8   C5 #5         37 37 45 37         0.067       0.000      0.035
 C5   C6   N8   C1 #1         37 37 45 37        -0.067       0.000      0.035
 C3   C7   N6   H7 #23        64 64 65  5         0.000       0.000      0.052
 C3   C7   H7   N6 #14        64 64  5 65         0.000       0.000      0.052
 N6   C7   H7   C3 #3         65 64  5 64         0.000       0.000      0.052
 N1   C8   N4   N5 #13        66 63 39 39         0.000       0.000      0.050
 N1   C8   N5   N4 #12        66 63 39 39         0.059       0.000      0.050
 N4   C8   N5   N1 #9         39 63 39 66         0.000       0.000      0.050
 C8   N4   N3   H4 #24        63 39 65 23         0.000       0.000      0.021
 C8   N4   H4   N3 #11        63 39 23 65         0.000       0.000      0.021
 N3   N4   H4   C8 #8         65 39 23 63         0.000       0.000      0.021
 C2   N5   C8   N6 #14        63 39 63 65         0.134       0.000      0.020
 C2   N5   N6   C8 #8         63 39 65 63        -0.111       0.000      0.020
 C8   N5   N6   C2 #2         63 39 65 63         0.115       0.000      0.020
 C4   N7   O1   O2 #18        37 45 32 32        -0.287       0.000      0.150
 C4   N7   O2   O1 #17        37 45 32 32         0.285       0.000      0.150
 O1   N7   O2   C4 #4         32 45 32 37        -0.309       0.000      0.150
 C6   N8   O3   O4 #20        37 45 32 32         0.000       0.000      0.150
 C6   N8   O4   O3 #19        37 45 32 32         0.000       0.000      0.150
 O3   N8   O4   C6 #6         32 45 32 37         0.000       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0014


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  63  64  37     0       0.031     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      C7       37  63  64  64     0     179.620     0.000   0.000   7.000   0.000
 C1   C2 #2      N5 #13     C8       37  63  39  63     0       0.422     0.000   0.000   4.000   0.000
 C1   C2 #2      N5 #13     N6       37  63  39  65     0    -179.433     0.000   0.000   4.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.164     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0    -179.881     0.000   0.000   7.000   0.000
 C1   C6 #6      N8 #16     O3       37  37  45  32     0    -172.092     0.034   0.000   1.800   0.000
 C1   C6 #6      N8 #16     O4       37  37  45  32     0       7.870     0.034   0.000   1.800   0.000
 C2   C1 #1      C6 #6      C5       63  37  37  37     0       0.032     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      N8       63  37  37  45     0     179.953     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       63  64  37  37     0       0.172     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N7       63  64  37  45     0     179.550     0.000   0.000   7.000   0.000
 C2   C3 #3      C7 #7      N6       63  64  64  65     0       0.092     0.000   0.000   7.000   0.000
 C2   C3 #3      C7 #7      H7       63  64  64   5     0    -179.895     0.000   0.000   7.000   0.000
 C2   N5 #13     C8 #8      N1       63  39  63  66     1       0.098     0.000   0.000   6.000   0.000
 C2   N5 #13     C8 #8      N4       63  39  63  39     1    -179.973     0.000   0.000   6.000   0.000
 C2   N5 #13     N6 #14     C7       63  39  65  64     0      -0.492     0.000   0.000   4.000   0.000
 C3   C2 #2      C1 #1      C6       64  63  37  37     0      -0.131     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      H1       64  63  37   5     0     179.900     0.000   0.000   7.000   0.000
 C3   C2 #2      N5 #13     C8       64  63  39  63     0    -179.587     0.000   0.000   4.000   0.000
 C3   C2 #2      N5 #13     N6       64  63  39  65     0       0.559     0.000   0.000   4.000   0.000
 C3   C4 #4      C5 #5      C6       64  37  37  37     0      -0.268     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       64  37  37   5     0     179.776     0.000   0.000   7.000   0.000
 C3   C4 #4      N7 #15     O1       64  37  45  32     0      26.824     0.367   0.000   1.800   0.000
 C3   C4 #4      N7 #15     O2       64  37  45  32     0    -153.498     0.358   0.000   1.800   0.000
 C3   C7 #7      N6 #14     N5       64  64  65  39     0       0.235     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      N5       37  64  63  39     0    -179.961     0.000   0.000   7.000   0.000
 C4   C3 #3      C7 #7      N6       37  64  64  65     0     179.554     0.000   0.000   7.000   0.000
 C4   C3 #3      C7 #7      H7       37  64  64   5     0      -0.433     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      N8       37  37  37  45     0    -179.757     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      C7       37  37  64  64     0    -179.237     0.001   0.000   7.000   0.000
 C5   C4 #4      N7 #15     O1       37  37  45  32     0    -153.790     0.351   0.000   1.800   0.000
 C5   C4 #4      N7 #15     O2       37  37  45  32     0      25.888     0.343   0.000   1.800   0.000
 C5   C6 #6      C1 #1      H1       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #6      N8 #16     O3       37  37  45  32     0       7.832     0.033   0.000   1.800   0.000
 C5   C6 #6      N8 #16     O4       37  37  45  32     0    -172.207     0.033   0.000   1.800   0.000
 C6   C1 #1      C2 #2      N5       37  37  63  39     0     179.859     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      N7       37  37  37  45     0    -179.642     0.000   0.000   7.000   0.000
 C7   C3 #3      C2 #2      N5       64  64  63  39     0      -0.372     0.000   0.000   7.000   0.000
 C7   C3 #3      C4 #4      N7       64  64  37  45     0       0.141     0.000   0.000   7.000   0.000
 C7   N6 #14     N5 #13     C8       64  65  39  63     0     179.632     0.000   0.000   4.000   0.000
 C8   N1 #9      N2 #10     N3       63  66  66  65     0      -0.015     0.000   0.000   7.000   0.000
 C8   N4 #12     N3 #11     N2       63  39  65  66     0       0.016     0.000   0.000   4.000   0.000
 N1   C8 #8      N4 #12     N3       66  63  39  65     0      -0.026     0.000   0.000   4.000   0.000
 N1   C8 #8      N4 #12     H4       66  63  39  23     0     179.952     0.000   0.000   4.000   0.000
 N1   C8 #8      N5 #13     N6       66  63  39  65     1     179.948     0.000   0.000   6.000   0.000
 N1   N2 #10     N3 #11     N4       66  66  65  39     0      -0.001     0.000   0.000   7.000   0.000
 N2   N1 #9      C8 #8      N4       66  66  63  39     0       0.024     0.000   0.000   7.000   0.000
 N2   N1 #9      C8 #8      N5       66  66  63  39     0     179.961     0.000   0.000   7.000   0.000
 N2   N3 #11     N4 #12     H4       66  65  39  23     0    -179.964     0.000   0.000   4.000   0.000
 N3   N4 #12     C8 #8      N5       65  39  63  39     0    -179.966     0.000   0.000   4.000   0.000
 N4   C8 #8      N5 #13     N6       39  63  39  65     1      -0.123     0.000   0.000   6.000   0.000
 N5   C2 #2      C1 #1      H1       39  63  37   5     0      -0.110     0.000   0.000   7.000   0.000
 N5   C8 #8      N4 #12     H4       39  63  39  23     0       0.012     0.000   0.000   4.000   0.000
 N5   N6 #14     C7 #7      H7       39  65  64   5     0    -179.777     0.000   0.000   7.000   0.000
 N7   C4 #4      C5 #5      H5       45  37  37   5     0       0.402     0.000   0.000   7.000   0.000
 N8   C6 #6      C1 #1      H1       45  37  37   5     0      -0.078     0.000   0.000   7.000   0.000
 N8   C6 #6      C5 #5      H5       45  37  37   5     0       0.198     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.5601


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    55.195    29.408    59.221   -29.812    24.233     1.554

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.818    3.648    5.404   -1.756   -1.732  4.193  0.068 
 C5 #5      C2 #2       2.798    3.915    5.753   -1.838    1.989  4.193  0.068 
 C6 #6      C3 #3       2.814    3.707    5.482   -1.774    0.000  4.193  0.068 
 C7 #7      C1 #1       3.580    0.092    0.472   -0.379   -1.429  4.193  0.068 
 C7 #7      C5 #5       3.844   -0.037    0.202   -0.239   -1.332  4.193  0.068 
 C7 #7      C6 #6       4.188   -0.068    0.069   -0.137    1.447  4.193  0.068 
 C8 #8      C1 #1       3.218    0.771    1.525   -0.754   -1.263  4.193  0.068 
 C8 #8      C3 #3       3.576    0.095    0.477   -0.382    0.000  4.193  0.068 
 C8 #8      C6 #6       4.596   -0.054    0.021   -0.074    1.050  4.193  0.068 
 C8 #8      C7 #7       3.416    0.289    0.802   -0.513    1.102  4.193  0.068 
 N1 #9      C1 #1       3.205    0.298    0.791   -0.493    5.174  3.955  0.063 
 N1 #9      C2 #2       3.068    0.612    1.264   -0.653    4.094  3.955  0.063 
 N1 #9      C3 #3       4.378   -0.048    0.017   -0.065    0.000  3.955  0.063 
 N1 #9      C7 #7       4.533   -0.041    0.011   -0.051   -3.401  3.955  0.063 
 N2 #10     C2 #2       4.377   -0.048    0.017   -0.065    0.000  3.955  0.063 
 N4 #12     C1 #1       4.570   -0.051    0.017   -0.067   -3.230  4.095  0.069 
 N4 #12     C2 #2       3.731   -0.032    0.221   -0.253   -2.991  4.095  0.069 
 N4 #12     C3 #3       4.585   -0.050    0.016   -0.066    0.000  4.095  0.069 
 N4 #12     C7 #7       4.046   -0.069    0.080   -0.149    3.371  4.095  0.069 
 N5 #13     C4 #4       3.551    0.051    0.400   -0.349    5.939  4.095  0.069 
 N5 #13     C5 #5       4.160   -0.068    0.056   -0.124   -7.639  4.095  0.069 
 N5 #13     C6 #6       3.760   -0.040    0.201   -0.240    5.613  4.095  0.069 
 N5 #13     N2 #10      3.488   -0.034    0.217   -0.251    0.000  3.823  0.069 
 N5 #13     N3 #11      3.519   -0.008    0.292   -0.300  -18.832  3.938  0.072 
 N6 #14     C1 #1       3.664   -0.022    0.241   -0.263    7.109  4.055  0.068 
 N6 #14     C4 #4       3.692   -0.031    0.220   -0.250   -6.257  4.055  0.068 
 N6 #14     C5 #5       4.678   -0.043    0.010   -0.053    7.446  4.055  0.068 
 N6 #14     C6 #6       4.649   -0.044    0.011   -0.055   -6.643  4.055  0.068 
 N6 #14     N1 #9       3.583   -0.063    0.132   -0.195   16.382  3.767  0.070 
 N6 #14     N3 #11      4.060   -0.067    0.042   -0.109   23.873  3.890  0.072 
 N6 #14     N4 #12      2.740    2.713    4.208   -1.495  -18.900  3.938  0.072 
 N7 #15     C1 #1       4.277   -0.065    0.042   -0.107  -10.440  4.115  0.069 
 N7 #15     C2 #2       3.746   -0.031    0.224   -0.256   -9.022  4.115  0.069 
 N7 #15     C6 #6       3.752   -0.033    0.220   -0.253    7.903  4.115  0.069 
 N7 #15     C7 #7       3.184    0.698    1.429   -0.730    9.695  4.115  0.069 
 N7 #15     N6 #14      4.468   -0.050    0.015   -0.065  -47.122  3.962  0.072 
 N8 #16     C2 #2       3.763   -0.036    0.212   -0.248   -8.982  4.115  0.069 
 N8 #16     C3 #3       4.286   -0.065    0.041   -0.106    0.000  4.115  0.069 
 N8 #16     C4 #4       3.761   -0.036    0.213   -0.249    7.883  4.115  0.069 
 O1 #17     C2 #2       4.161   -0.059    0.033   -0.092    6.216  3.955  0.064 
 O1 #17     C3 #3       2.782    2.159    3.408   -1.248    0.000  3.955  0.064 
 O1 #17     C5 #5       3.543   -0.010    0.254   -0.264    5.407  3.955  0.064 
 O1 #17     C7 #7       2.948    1.088    1.951   -0.863   -7.995  3.955  0.064 
 O1 #17     N6 #14      4.269   -0.049    0.014   -0.063   28.258  3.767  0.072 
 O2 #18     C3 #3       3.538   -0.008    0.258   -0.266    0.000  3.955  0.064 
 O2 #18     C5 #5       2.771    2.256    3.537   -1.281    6.887  3.955  0.064 
 O2 #18     C6 #6       4.150   -0.059    0.035   -0.094   -5.468  3.955  0.064 
 O2 #18     C7 #7       4.344   -0.051    0.019   -0.070   -5.455  3.955  0.064 
 O3 #19     C1 #1       3.583   -0.024    0.221   -0.245    5.347  3.955  0.064 
 O3 #19     C4 #4       4.134   -0.060    0.036   -0.096   -5.489  3.955  0.064 
 O3 #19     C5 #5       2.733    2.611    4.008   -1.397    6.980  3.955  0.064 
 O4 #20     C1 #1       2.741    2.534    3.906   -1.372    6.961  3.955  0.064 
 O4 #20     C2 #2       4.147   -0.059    0.035   -0.094    6.237  3.955  0.064 
 O4 #20     C5 #5       3.577   -0.022    0.226   -0.248    5.356  3.955  0.064 
 H1 #21     C3 #3       3.443   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H1 #21     C4 #4       3.908   -0.024    0.017   -0.040    1.674  3.793  0.025 
 H1 #21     C5 #5       3.441   -0.010    0.083   -0.093   -1.605  3.793  0.025 
 H1 #21     C8 #8       3.074    0.116    0.308   -0.192    1.762  3.793  0.025 
 H1 #21     N1 #9       2.623    0.307    0.647   -0.340   -6.300  3.368  0.034 
 H1 #21     N5 #13      2.895    0.181    0.429   -0.248    8.191  3.633  0.028 
 H1 #21     N8 #16      2.718    0.502    0.886   -0.385   12.239  3.667  0.028 
 H1 #21     O4 #20      2.461    0.744    1.267   -0.524  -10.314  3.368  0.034 
 H5 #22     C1 #1       3.438   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H5 #22     C2 #2       3.888   -0.024    0.018   -0.042   -1.918  3.793  0.025 
 H5 #22     C3 #3       3.438   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H5 #22     N7 #15      2.694    0.562    0.969   -0.408   12.348  3.667  0.028 
 H5 #22     N8 #16      2.698    0.551    0.954   -0.404   12.329  3.667  0.028 
 H5 #22     O2 #18      2.515    0.568    1.024   -0.456  -10.098  3.368  0.034 
 H5 #22     O3 #19      2.437    0.837    1.395   -0.558  -10.414  3.368  0.034 
 H7 #23     C2 #2       3.283    0.020    0.145   -0.126   -1.699  3.793  0.025 
 H7 #23     C4 #4       3.135    0.078    0.247   -0.169    1.560  3.793  0.025 
 H7 #23     N5 #13      3.148    0.022    0.166   -0.144    7.542  3.633  0.028 
 H7 #23     N7 #15      3.188    0.018    0.156   -0.138   13.955  3.667  0.028 
 H7 #23     O1 #17      2.582    0.398    0.784   -0.386   -9.842  3.368  0.034 
 H4 #24     N5 #13      2.786    0.064    0.268   -0.204   15.308  3.299  0.034 
 H4 #24     N6 #14      2.601   -0.017    0.017   -0.035  -23.905  2.602  0.017 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITDIS

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    CL2 #3       12    C3 #4        37
 CL3 #5       12    C4 #6        37    H4 #7         5    C5 #8        37
 H5 #9         5    C6 #10       37    CL6 #11      12    O1 #12        6
 C7 #13        3    O7 #14        7    C8 #15        1    H81 #16       5
 H82 #17       5    H83 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     CL2 #3      CL     C3 #4       CB  
 CL3 #5      CL     C4 #6       CB     H4 #7       HC     C5 #8       CB  
 H5 #9       HC     C6 #10      CB     CL6 #11     CL     O1 #12      OC=O
 C7 #13      COO    O7 #14      O=CO   C8 #15      CR     H81 #16     HC  
 H82 #17     HC     H83 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.083    C2 #2      0.177    CL2 #3    -0.177    C3 #4      0.177
 CL3 #5    -0.177    C4 #6     -0.150    H4 #7      0.150    C5 #8     -0.150
 H5 #9      0.150    C6 #10     0.177    CL6 #11   -0.177    O1 #12    -0.232
 C7 #13     0.659    O7 #14    -0.570    C8 #15     0.061    H81 #16    0.000
 H82 #17    0.000    H83 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    CL2 #3     0.000    C3 #4      0.000
 CL3 #5     0.000    C4 #6      0.000    H4 #7      0.000    C5 #8      0.000
 H5 #9      0.000    C6 #10     0.000    CL6 #11    0.000    O1 #12     0.000
 C7 #13     0.000    O7 #14     0.000    C8 #15     0.000    H81 #16    0.000
 H82 #17    0.000    H83 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.12371
 
 Bond Stretching          2.26936
 Angle Bending            4.55716
 Out-of-Plane Bending     0.01300
 Stretch-Bend             0.13746
 Bond Torsion
     Rotatable Bonds      4.15593
     Ring Bonds           0.04740
     Total Torsion        4.20333
 Nonbonded
     vdW Repulsion       45.29853
     vdW Attraction     -24.41492
     Net vdW             20.88361
 Electrostatic            0.05980
 
     RMS gradient =  2.17E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.403    1.374    0.029     0.320     5.573
 C1 #1      C6 #10        37   37     0      1.400    1.374    0.026     0.256     5.573
 C1 #1      O1 #12        37    6     0      1.401    1.376    0.025     0.240     5.614
 C2 #2      CL2 #3        37   12     0      1.733    1.721    0.012     0.036     3.378
 C2 #2      C3 #4         37   37     0      1.401    1.374    0.027     0.278     5.573
 C3 #4      CL3 #5        37   12     0      1.729    1.721    0.008     0.014     3.378
 C3 #4      C4 #6         37   37     0      1.400    1.374    0.026     0.267     5.573
 C4 #6      H4 #7         37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #6      C5 #8         37   37     0      1.397    1.374    0.023     0.204     5.573
 C5 #8      H5 #9         37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #8      C6 #10        37   37     0      1.394    1.374    0.020     0.155     5.573
 C6 #10     CL6 #11       37   12     0      1.725    1.721    0.004     0.004     3.378
 O1 #12     C7 #13         6    3     0      1.390    1.355    0.035     0.464     5.801
 C7 #13     O7 #14         3    7     0      1.224    1.222    0.002     0.003    12.950
 C7 #13     C8 #15         3    1     0      1.499    1.492    0.007     0.014     4.190
 C8 #15     H81 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H82 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #15     H83 #18        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.2694


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.789    119.977      0.812      0.010      0.669
 C2   C1 #1      O1    37   37    6    0     119.789    116.495      3.294      0.225      0.968
 C6   C1 #1      O1    37   37    6    0     119.385    116.495      2.890      0.174      0.968
 C1   C2 #2      CL2   37   37   12    0     119.534    118.495      1.039      0.022      0.950
 C1   C2 #2      C3    37   37   37    0     119.013    119.977     -0.964      0.014      0.669
 CL2  C2 #2      C3    12   37   37    0     121.450    118.495      2.955      0.178      0.950
 C2   C3 #4      CL3   37   37   12    0     122.505    118.495      4.010      0.326      0.950
 C2   C3 #4      C4    37   37   37    0     120.159    119.977      0.182      0.000      0.669
 CL3  C3 #4      C4    12   37   37    0     117.334    118.495     -1.161      0.028      0.950
 C3   C4 #6      H4    37   37    5    0     120.282    120.571     -0.289      0.001      0.563
 C3   C4 #6      C5    37   37   37    0     120.364    119.977      0.387      0.002      0.669
 H4   C4 #6      C5     5   37   37    0     119.353    120.571     -1.218      0.018      0.563
 C4   C5 #8      H5    37   37    5    0     119.634    120.571     -0.937      0.011      0.563
 C4   C5 #8      C6    37   37   37    0     119.881    119.977     -0.096      0.000      0.669
 H5   C5 #8      C6     5   37   37    0     120.485    120.571     -0.086      0.000      0.563
 C1   C6 #10     C5    37   37   37    0     119.772    119.977     -0.205      0.001      0.669
 C1   C6 #10     CL6   37   37   12    0     121.524    118.495      3.029      0.187      0.950
 C5   C6 #10     CL6   37   37   12    0     118.702    118.495      0.207      0.001      0.950
 C1   O1 #12     C7    37    6    3    0     111.510     95.300     16.210      3.137      0.614
 O1   C7 #13     O7     6    3    7    0     126.434    124.425      2.009      0.101      1.155
 O1   C7 #13     C8     6    3    1    0     108.990    109.716     -0.726      0.012      1.043
 O7   C7 #13     C8     7    3    1    0     124.576    124.410      0.166      0.001      0.938
 C7   C8 #15     H81    3    1    5    0     109.810    108.385      1.425      0.029      0.650
 C7   C8 #15     H82    3    1    5    0     109.313    108.385      0.928      0.012      0.650
 C7   C8 #15     H83    3    1    5    0     109.805    108.385      1.420      0.028      0.650
 H81  C8 #15     H82    5    1    5    0     108.596    108.836     -0.240      0.001      0.516
 H81  C8 #15     H83    5    1    5    0     110.691    108.836      1.855      0.038      0.516
 H82  C8 #15     H83    5    1    5    0     108.593    108.836     -0.243      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.5572


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.789      0.812      0.029     -0.024     -0.411
 C6   C1 #1      C2    37   37   37    0     120.789      0.812      0.026     -0.022     -0.411
 C2   C1 #1      O1    37   37    6    0     119.789      3.294      0.029      0.082      0.339
 O1   C1 #1      C2     6   37   37    0     119.789      3.294      0.025      0.171      0.830
 C6   C1 #1      O1    37   37    6    0     119.385      2.890      0.026      0.064      0.339
 O1   C1 #1      C6     6   37   37    0     119.385      2.890      0.025      0.150      0.830
 C1   C2 #2      CL2   37   37   12    0     119.534      1.039      0.029      0.023      0.300
 CL2  C2 #2      C1    12   37   37    0     119.534      1.039      0.012      0.016      0.500
 C1   C2 #2      C3    37   37   37    0     119.013     -0.964      0.029      0.029     -0.411
 C3   C2 #2      C1    37   37   37    0     119.013     -0.964      0.027      0.027     -0.411
 CL2  C2 #2      C3    12   37   37    0     121.450      2.955      0.012      0.046      0.500
 C3   C2 #2      CL2   37   37   12    0     121.450      2.955      0.027      0.060      0.300
 C2   C3 #4      CL3   37   37   12    0     122.505      4.010      0.027      0.082      0.300
 CL3  C3 #4      C2    12   37   37    0     122.505      4.010      0.008      0.039      0.500
 C2   C3 #4      C4    37   37   37    0     120.159      0.182      0.027     -0.005     -0.411
 C4   C3 #4      C2    37   37   37    0     120.159      0.182      0.026     -0.005     -0.411
 CL3  C3 #4      C4    12   37   37    0     117.334     -1.161      0.008     -0.011      0.500
 C4   C3 #4      CL3   37   37   12    0     117.334     -1.161      0.026     -0.023      0.300
 C3   C4 #6      H4    37   37    5    0     120.282     -0.289      0.026     -0.005      0.250
 H4   C4 #6      C3     5   37   37    0     120.282     -0.289      0.004     -0.001      0.279
 C3   C4 #6      C5    37   37   37    0     120.364      0.387      0.026     -0.011     -0.411
 C5   C4 #6      C3    37   37   37    0     120.364      0.387      0.023     -0.009     -0.411
 H4   C4 #6      C5     5   37   37    0     119.353     -1.218      0.004     -0.004      0.279
 C5   C4 #6      H4    37   37    5    0     119.353     -1.218      0.023     -0.018      0.250
 C4   C5 #8      H5    37   37    5    0     119.634     -0.937      0.023     -0.014      0.250
 H5   C5 #8      C4     5   37   37    0     119.634     -0.937      0.004     -0.002      0.279
 C4   C5 #8      C6    37   37   37    0     119.881     -0.096      0.023      0.002     -0.411
 C6   C5 #8      C4    37   37   37    0     119.881     -0.096      0.020      0.002     -0.411
 H5   C5 #8      C6     5   37   37    0     120.485     -0.086      0.004      0.000      0.279
 C6   C5 #8      H5    37   37    5    0     120.485     -0.086      0.020     -0.001      0.250
 C1   C6 #10     C5    37   37   37    0     119.772     -0.205      0.026      0.005     -0.411
 C5   C6 #10     C1    37   37   37    0     119.772     -0.205      0.020      0.004     -0.411
 C1   C6 #10     CL6   37   37   12    0     121.524      3.029      0.026      0.059      0.300
 CL6  C6 #10     C1    12   37   37    0     121.524      3.029      0.004      0.015      0.500
 C5   C6 #10     CL6   37   37   12    0     118.702      0.207      0.020      0.003      0.300
 CL6  C6 #10     C5    12   37   37    0     118.702      0.207      0.004      0.001      0.500
 C1   O1 #12     C7    37    6    3    0     111.510     16.210      0.025     -0.325     -0.320
 C7   O1 #12     C1     3    6   37    0     111.510     16.210      0.035     -0.316     -0.225
 O1   C7 #13     O7     6    3    7    0     126.434      2.009      0.035      0.086      0.494
 O7   C7 #13     O1     7    3    6    0     126.434      2.009      0.002      0.005      0.578
 O1   C7 #13     C8     6    3    1    0     108.990     -0.726      0.035     -0.046      0.732
 C8   C7 #13     O1     1    3    6    0     108.990     -0.726      0.007     -0.004      0.338
 O7   C7 #13     C8     7    3    1    0     124.576      0.166      0.002      0.001      0.856
 C8   C7 #13     O7     1    3    7    0     124.576      0.166      0.007      0.000      0.154
 C7   C8 #15     H81    3    1    5    0     109.810      1.425      0.007      0.004      0.157
 H81  C8 #15     C7     5    1    3    0     109.810      1.425      0.000      0.000      0.115
 C7   C8 #15     H82    3    1    5    0     109.313      0.928      0.007      0.003      0.157
 H82  C8 #15     C7     5    1    3    0     109.313      0.928      0.001      0.000      0.115
 C7   C8 #15     H83    3    1    5    0     109.805      1.420      0.007      0.004      0.157
 H83  C8 #15     C7     5    1    3    0     109.805      1.420      0.000      0.000      0.115
 H81  C8 #15     H82    5    1    5    0     108.596     -0.240      0.000      0.000      0.115
 H82  C8 #15     H81    5    1    5    0     108.596     -0.240      0.001      0.000      0.115
 H81  C8 #15     H83    5    1    5    0     110.691      1.855      0.000      0.000      0.115
 H83  C8 #15     H81    5    1    5    0     110.691      1.855      0.000      0.000      0.115
 H82  C8 #15     H83    5    1    5    0     108.593     -0.243      0.001      0.000      0.115
 H83  C8 #15     H82    5    1    5    0     108.593     -0.243      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1375


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   O1 #12        37 37 37  6        -1.939       0.004      0.048
 C2   C1   O1   C6 #10        37 37  6 37         1.919       0.004      0.048
 C6   C1   O1   C2 #2         37 37  6 37        -1.911       0.004      0.048
 C1   C2   CL2  C3 #4         37 37 12 37        -0.507       0.000      0.035
 C1   C2   C3   CL2 #3        37 37 37 12         0.505       0.000      0.035
 CL2  C2   C3   C1 #1         12 37 37 37        -0.517       0.000      0.035
 C2   C3   CL3  C4 #6         37 37 12 37        -0.345       0.000      0.035
 C2   C3   C4   CL3 #5        37 37 37 12         0.336       0.000      0.035
 CL3  C3   C4   C2 #2         12 37 37 37        -0.327       0.000      0.035
 C3   C4   H4   C5 #8         37 37  5 37        -0.288       0.000      0.015
 C3   C4   C5   H4 #7         37 37 37  5         0.289       0.000      0.015
 H4   C4   C5   C3 #4          5 37 37 37        -0.286       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #9         37 37 37  5         0.000       0.000      0.015
 H5   C5   C6   C4 #6          5 37 37 37         0.000       0.000      0.015
 C1   C6   C5   CL6 #11       37 37 37 12        -0.408       0.000      0.035
 C1   C6   CL6  C5 #8         37 37 12 37         0.415       0.000      0.035
 C5   C6   CL6  C1 #1         37 37 12 37        -0.403       0.000      0.035
 O1   C7   O7   C8 #15         6  3  7  1         0.000       0.000      0.141
 O1   C7   C8   O7 #14         6  3  1  7         0.000       0.000      0.141
 O7   C7   C8   O1 #12         7  3  1  6         0.000       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0130


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #4      CL3      37  37  37  12     0     179.772     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #4      C4       37  37  37  37     0      -0.627     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #8      C4       37  37  37  37     0       0.577     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #8      H5       37  37  37   5     0    -179.477     0.001   0.000   7.000   0.000
 C1   O1 #12     C7 #13     O7       37   6   3   7     0       0.035     0.189   0.635   5.890  -0.446
 C1   O1 #12     C7 #13     C8       37   6   3   1     0    -179.947     0.000  -0.677   5.854   0.521
 C2   C1 #1      C6 #10     C5       37  37  37  37     0      -1.633     0.006   0.000   7.000   0.000
 C2   C1 #1      C6 #10     CL6      37  37  37  12     0     177.889     0.009   0.000   7.000   0.000
 C2   C1 #1      O1 #12     C7       37  37   6   3     0      91.465     2.574   0.000   2.576   0.000
 C2   C3 #4      C4 #6      H4       37  37  37   5     0     179.929     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #6      C5       37  37  37  37     0      -0.406     0.000   0.000   7.000   0.000
 CL2  C2 #2      C1 #1      C6       12  37  37  37     0    -177.771     0.011   0.000   7.000   0.000
 CL2  C2 #2      C1 #1      O1       12  37  37   6     0      -0.005     0.000   0.000   7.000   0.000
 CL2  C2 #2      C3 #4      CL3      12  37  37  12     0      -0.820     0.001   0.000   7.000   0.000
 CL2  C2 #2      C3 #4      C4       12  37  37  37     0     178.782     0.003   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       1.649     0.006   0.000   7.000   0.000
 C3   C2 #2      C1 #1      O1       37  37  37   6     0     179.415     0.001   0.000   7.000   0.000
 C3   C4 #6      C5 #8      H5       37  37  37   5     0    -179.513     0.001   0.000   7.000   0.000
 C3   C4 #6      C5 #8      C6       37  37  37  37     0       0.434     0.000   0.000   7.000   0.000
 CL3  C3 #4      C4 #6      H4       12  37  37   5     0      -0.450     0.000   0.000   7.000   0.000
 CL3  C3 #4      C4 #6      C5       12  37  37  37     0     179.216     0.001   0.000   7.000   0.000
 C4   C5 #8      C6 #10     CL6      37  37  37  12     0    -178.959     0.002   0.000   7.000   0.000
 H4   C4 #6      C5 #8      H5        5  37  37   5     0       0.156     0.000   0.000   7.000   0.000
 H4   C4 #6      C5 #8      C6        5  37  37  37     0    -179.897     0.000   0.000   7.000   0.000
 C5   C6 #10     C1 #1      O1       37  37  37   6     0    -179.408     0.001   0.000   7.000   0.000
 H5   C5 #8      C6 #10     CL6       5  37  37  12     0       0.988     0.002   0.000   7.000   0.000
 C6   C1 #1      O1 #12     C7       37  37   6   3     0     -90.738     2.576   0.000   2.576   0.000
 CL6  C6 #10     C1 #1      O1       12  37  37   6     0       0.114     0.000   0.000   7.000   0.000
 O1   C7 #13     C8 #15     H81       6   3   1   5     0      60.979    -0.477   0.000  -0.624   0.330
 O1   C7 #13     C8 #15     H82       6   3   1   5     0    -179.982     0.000   0.000  -0.624   0.330
 O1   C7 #13     C8 #15     H83       6   3   1   5     0     -60.950    -0.477   0.000  -0.624   0.330
 O7   C7 #13     C8 #15     H81       7   3   1   5     0    -119.004    -0.599   0.659  -1.407   0.308
 O7   C7 #13     C8 #15     H82       7   3   1   5     0       0.035     0.967   0.659  -1.407   0.308
 O7   C7 #13     C8 #15     H83       7   3   1   5     0     119.067    -0.598   0.659  -1.407   0.308

   TOTAL TORSION STRAIN ENERGY =     4.2033


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.099    20.884    45.299   -24.415     0.060     4.156

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL3 #5     C1 #1       4.034   -0.133    0.191   -0.324   -0.891  4.142  0.136 
 CL3 #5     CL2 #3      3.235    1.980    4.507   -2.527    2.376  4.089  0.276 
 C4 #6      C1 #1       2.785    4.093    5.985   -1.892   -1.087  4.193  0.068 
 C4 #6      CL2 #3      4.036   -0.133    0.190   -0.323    1.618  4.142  0.136 
 H4 #7      C1 #1       3.874   -0.024    0.019   -0.043    1.047  3.793  0.025 
 H4 #7      C2 #2       3.416   -0.007    0.091   -0.097    1.908  3.793  0.025 
 H4 #7      CL3 #5      2.807    0.736    1.379   -0.643   -2.314  3.713  0.053 
 C5 #8      C2 #2       2.811    3.748    5.535   -1.787   -2.312  4.193  0.068 
 C5 #8      CL2 #3      4.544   -0.108    0.041   -0.149    1.919  4.142  0.136 
 C5 #8      CL3 #5      3.991   -0.129    0.219   -0.348    1.636  4.142  0.136 
 H5 #9      C1 #1       3.407   -0.005    0.094   -0.099    0.891  3.793  0.025 
 H5 #9      C2 #2       3.898   -0.024    0.017   -0.041    2.233  3.793  0.025 
 H5 #9      C3 #4       3.409   -0.006    0.093   -0.098    1.911  3.793  0.025 
 H5 #9      H4 #7       2.468    0.060    0.204   -0.144    2.225  2.970  0.022 
 C6 #10     CL2 #3      4.024   -0.132    0.197   -0.330   -1.915  4.142  0.136 
 C6 #10     C3 #4       2.800    3.895    5.727   -1.832    2.738  4.193  0.068 
 C6 #10     CL3 #5      4.527   -0.109    0.043   -0.152   -2.273  4.142  0.136 
 C6 #10     H4 #7       3.398   -0.004    0.097   -0.101    1.918  3.793  0.025 
 CL6 #11    C2 #2       4.035   -0.133    0.191   -0.324   -1.910  4.142  0.136 
 CL6 #11    C3 #4       4.524   -0.110    0.043   -0.153   -2.274  4.142  0.136 
 CL6 #11    C4 #6       3.992   -0.129    0.218   -0.347    1.636  4.142  0.136 
 CL6 #11    H5 #9       2.833    0.647    1.253   -0.606   -2.293  3.713  0.053 
 O1 #12     CL2 #3      2.968    1.492    2.954   -1.462    3.396  3.866  0.132 
 O1 #12     C3 #4       3.699   -0.051    0.137   -0.188   -2.734  3.936  0.063 
 O1 #12     C4 #6       4.186   -0.055    0.028   -0.084    2.734  3.936  0.063 
 O1 #12     C5 #8       3.693   -0.050    0.140   -0.190    2.321  3.936  0.063 
 O1 #12     CL6 #11     3.000    1.279    2.645   -1.366    3.361  3.866  0.132 
 C7 #13     C2 #2       3.168    0.679    1.386   -0.707    9.029  4.095  0.067 
 C7 #13     CL2 #3      3.486    0.122    0.832   -0.710  -10.953  4.038  0.136 
 C7 #13     C3 #4       4.392   -0.058    0.027   -0.085    8.720  4.095  0.067 
 C7 #13     C5 #8       4.380   -0.058    0.028   -0.086   -7.409  4.095  0.067 
 C7 #13     C6 #10      3.154    0.724    1.451   -0.728    9.068  4.095  0.067 
 C7 #13     CL6 #11     3.505    0.096    0.782   -0.686  -10.896  4.038  0.136 
 O7 #14     C1 #1       2.649    3.069    4.581   -1.512   -4.339  3.916  0.061 
 O7 #14     C2 #2       3.300    0.121    0.491   -0.370  -10.000  3.916  0.061 
 O7 #14     CL2 #3      3.774   -0.127    0.163   -0.290    8.761  3.845  0.128 
 O7 #14     C3 #4       4.284   -0.049    0.019   -0.068   -7.731  3.916  0.061 
 O7 #14     C5 #8       4.271   -0.049    0.020   -0.069    6.571  3.916  0.061 
 O7 #14     C6 #10      3.284    0.138    0.520   -0.382  -10.050  3.916  0.061 
 O7 #14     CL6 #11     3.774   -0.127    0.163   -0.290    8.761  3.845  0.128 
 C8 #15     C1 #1       3.622    0.001    0.288   -0.287    0.341  4.075  0.067 
 C8 #15     C2 #2       4.462   -0.053    0.020   -0.073    0.795  4.075  0.067 
 C8 #15     CL2 #3      4.402   -0.108    0.041   -0.149   -0.805  4.017  0.136 
 C8 #15     C6 #10      4.450   -0.053    0.021   -0.075    0.797  4.075  0.067 
 C8 #15     CL6 #11     4.431   -0.105    0.038   -0.143   -0.800  4.017  0.136 
 H81 #16    C1 #1       3.927   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H81 #16    CL2 #3      4.075   -0.041    0.016   -0.057    0.000  3.713  0.053 
 H81 #16    O1 #12      2.619    0.270    0.602   -0.332    0.000  3.325  0.035 
 H81 #16    O7 #14      3.106   -0.031    0.072   -0.103    0.000  3.280  0.036 
 H82 #17    O1 #12      3.294   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H82 #17    O7 #14      2.555    0.330    0.695   -0.365    0.000  3.280  0.036 
 H83 #18    C1 #1       3.927   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H83 #18    CL6 #11     4.111   -0.040    0.014   -0.054    0.000  3.713  0.053 
 H83 #18    O1 #12      2.619    0.271    0.603   -0.332    0.000  3.325  0.035 
 H83 #18    O7 #14      3.107   -0.031    0.072   -0.103    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITNOI10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2         7    O2 #3         7    N1 #4        10
 C1 #5         1    C2 #6         1    C3 #7         3    C4 #8         1
 C5 #9         3    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    H1 #16       28
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       O=C    O2 #3       O=CN   N1 #4       NC=O
 C1 #5       CR     C2 #6       CR     C3 #7       C=OS   C4 #8       CR  
 C5 #9       C=ON   C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     H1 #16      HNCO
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    O1 #2     -0.570    O2 #3     -0.570    N1 #4     -0.730
 C1 #5      0.000    C2 #6      0.230    C3 #7      0.650    C4 #8      0.361
 C5 #9      0.544    C6 #10     0.086    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    H1 #16     0.370
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.150
 H10 #25    0.150    H11 #26    0.150    H12 #27    0.150    H13 #28    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.01892
 
 Bond Stretching          2.42031
 Angle Bending            5.77963
 Out-of-Plane Bending    -0.40473
 Stretch-Bend             0.53743
 Bond Torsion
     Rotatable Bonds      0.61705
     Ring Bonds           0.04834
     Total Torsion        0.66539
 Nonbonded
     vdW Repulsion       51.02422
     vdW Attraction     -27.39090
     Net vdW             23.63333
 Electrostatic           -0.61244
 
     RMS gradient =  1.32E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #6         15    1     0      1.817    1.805    0.012     0.029     2.893
 S1 #1      C3 #7         15    3     0      1.769    1.748    0.021     0.111     3.536
 O1 #2      C3 #7          7    3     0      1.227    1.222    0.005     0.025    12.950
 O2 #3      C5 #9          7    3     0      1.225    1.222    0.003     0.011    12.950
 N1 #4      C4 #8         10    1     0      1.456    1.436    0.020     0.128     4.664
 N1 #4      C5 #9         10    3     0      1.381    1.369    0.012     0.056     5.829
 N1 #4      H1 #16        10   28     0      1.012    1.015   -0.003     0.004     6.663
 C1 #5      C2 #6          1    1     0      1.519    1.508    0.011     0.038     4.258
 C1 #5      H2 #17         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #5      H3 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #5      H4 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      H5 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #6      H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      C4 #8          3    1     0      1.531    1.492    0.039     0.426     4.190
 C4 #8      H7 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #8      H8 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #9      C6 #10         3   37     1      1.489    1.457    0.032     0.302     4.488
 C6 #10     C7 #11        37   37     0      1.401    1.374    0.027     0.278     5.573
 C6 #10     C11 #15       37   37     0      1.400    1.374    0.026     0.266     5.573
 C7 #11     C8 #12        37   37     0      1.397    1.374    0.023     0.203     5.573
 C7 #11     H9 #24        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #12     C9 #13        37   37     0      1.395    1.374    0.021     0.170     5.573
 C8 #12     H10 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #13     C10 #14       37   37     0      1.394    1.374    0.020     0.160     5.573
 C9 #13     H11 #26       37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #14    C11 #15       37   37     0      1.396    1.374    0.022     0.181     5.573
 C10 #14    H12 #27       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #15    H13 #28       37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     2.4203


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     1   15    3    0      98.827     97.326      1.501      0.065      1.325
 C4   N1 #4      C5     1   10    3    0     119.640    119.600      0.040      0.000      0.821
 C4   N1 #4      H1     1   10   28    0     117.145    120.066     -2.921      0.105      0.552
 C5   N1 #4      H1     3   10   28    0     117.811    120.277     -2.466      0.078      0.575
 C2   C1 #5      H2     1    1    5    0     111.528    110.549      0.979      0.013      0.636
 C2   C1 #5      H3     1    1    5    0     111.858    110.549      1.309      0.024      0.636
 C2   C1 #5      H4     1    1    5    0     109.783    110.549     -0.766      0.008      0.636
 H2   C1 #5      H3     5    1    5    0     108.522    108.836     -0.314      0.001      0.516
 H2   C1 #5      H4     5    1    5    0     107.563    108.836     -1.273      0.018      0.516
 H3   C1 #5      H4     5    1    5    0     107.408    108.836     -1.428      0.023      0.516
 S1   C2 #6      C1    15    1    1    0     111.502    107.397      4.105      0.267      0.743
 S1   C2 #6      H5    15    1    5    0     110.405    109.609      0.796      0.008      0.576
 S1   C2 #6      H6    15    1    5    0     107.598    109.609     -2.011      0.052      0.576
 C1   C2 #6      H5     1    1    5    0     110.782    110.549      0.233      0.001      0.636
 C1   C2 #6      H6     1    1    5    0     109.209    110.549     -1.340      0.025      0.636
 H5   C2 #6      H6     5    1    5    0     107.188    108.836     -1.648      0.031      0.516
 S1   C3 #7      O1    15    3    7    0     120.410    123.313     -2.903      0.208      1.101
 S1   C3 #7      C4    15    3    1    0     116.745    113.612      3.133      0.216      1.024
 O1   C3 #7      C4     7    3    1    0     122.560    124.410     -1.850      0.071      0.938
 N1   C4 #8      C3    10    1    3    0     116.672    102.655     14.017      2.464      0.634
 N1   C4 #8      H7    10    1    5    0     109.165    107.646      1.519      0.037      0.740
 N1   C4 #8      H8    10    1    5    0     106.523    107.646     -1.123      0.021      0.740
 C3   C4 #8      H7     3    1    5    0     107.981    108.385     -0.404      0.002      0.650
 C3   C4 #8      H8     3    1    5    0     107.472    108.385     -0.913      0.012      0.650
 H7   C4 #8      H8     5    1    5    0     108.806    108.836     -0.030      0.000      0.516
 O2   C5 #9      N1     7    3   10    0     122.852    127.152     -4.300      0.379      0.907
 O2   C5 #9      C6     7    3   37    1     120.634    119.968      0.666      0.007      0.734
 N1   C5 #9      C6    10    3   37    1     116.448    112.495      3.953      0.367      1.101
 C5   C6 #10     C7     3   37   37    1     121.980    114.475      7.505      0.934      0.798
 C5   C6 #10     C11    3   37   37    1     118.365    114.475      3.890      0.258      0.798
 C7   C6 #10     C11   37   37   37    0     119.648    119.977     -0.329      0.002      0.669
 C6   C7 #11     C8    37   37   37    0     119.957    119.977     -0.020      0.000      0.669
 C6   C7 #11     H9    37   37    5    0     121.198    120.571      0.627      0.005      0.563
 C8   C7 #11     H9    37   37    5    0     118.823    120.571     -1.748      0.038      0.563
 C7   C8 #12     C9    37   37   37    0     120.113    119.977      0.136      0.000      0.669
 C7   C8 #12     H10   37   37    5    0     120.042    120.571     -0.529      0.003      0.563
 C9   C8 #12     H10   37   37    5    0     119.843    120.571     -0.728      0.007      0.563
 C8   C9 #13     C10   37   37   37    0     120.111    119.977      0.134      0.000      0.669
 C8   C9 #13     H11   37   37    5    0     119.987    120.571     -0.584      0.004      0.563
 C10  C9 #13     H11   37   37    5    0     119.899    120.571     -0.672      0.006      0.563
 C9   C10 #14    C11   37   37   37    0     119.972    119.977     -0.005      0.000      0.669
 C9   C10 #14    H12   37   37    5    0     120.099    120.571     -0.472      0.003      0.563
 C11  C10 #14    H12   37   37    5    0     119.928    120.571     -0.643      0.005      0.563
 C6   C11 #15    C10   37   37   37    0     120.187    119.977      0.210      0.001      0.669
 C6   C11 #15    H13   37   37    5    0     120.171    120.571     -0.400      0.002      0.563
 C10  C11 #15    H13   37   37    5    0     119.641    120.571     -0.930      0.011      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.7796


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     1   15    3    0      98.827      1.501      0.012      0.014      0.300
 C3   S1 #1      C2     3   15    1    0      98.827      1.501      0.021      0.024      0.300
 C4   N1 #4      C5     1   10    3    0     119.640      0.040      0.020      0.000     -0.021
 C5   N1 #4      C4     3   10    1    0     119.640      0.040      0.012      0.000      0.340
 C4   N1 #4      H1     1   10   28    0     117.145     -2.921      0.020     -0.023      0.155
 H1   N1 #4      C4    28   10    1    0     117.145     -2.921     -0.003     -0.001     -0.051
 C5   N1 #4      H1     3   10   28    0     117.811     -2.466      0.012     -0.010      0.137
 H1   N1 #4      C5    28   10    3    0     117.811     -2.466     -0.003      0.001      0.066
 C2   C1 #5      H2     1    1    5    0     111.528      0.979      0.011      0.006      0.227
 H2   C1 #5      C2     5    1    1    0     111.528      0.979      0.002      0.000      0.070
 C2   C1 #5      H3     1    1    5    0     111.858      1.309      0.011      0.008      0.227
 H3   C1 #5      C2     5    1    1    0     111.858      1.309      0.002      0.000      0.070
 C2   C1 #5      H4     1    1    5    0     109.783     -0.766      0.011     -0.005      0.227
 H4   C1 #5      C2     5    1    1    0     109.783     -0.766      0.002      0.000      0.070
 H2   C1 #5      H3     5    1    5    0     108.522     -0.314      0.002      0.000      0.115
 H3   C1 #5      H2     5    1    5    0     108.522     -0.314      0.002      0.000      0.115
 H2   C1 #5      H4     5    1    5    0     107.563     -1.273      0.002     -0.001      0.115
 H4   C1 #5      H2     5    1    5    0     107.563     -1.273      0.002     -0.001      0.115
 H3   C1 #5      H4     5    1    5    0     107.408     -1.428      0.002     -0.001      0.115
 H4   C1 #5      H3     5    1    5    0     107.408     -1.428      0.002     -0.001      0.115
 S1   C2 #6      C1    15    1    1    0     111.502      4.105      0.012      0.027      0.217
 C1   C2 #6      S1     1    1   15    0     111.502      4.105      0.011      0.016      0.139
 S1   C2 #6      H5    15    1    5    0     110.405      0.796      0.012      0.006      0.255
 H5   C2 #6      S1     5    1   15    0     110.405      0.796      0.001      0.000      0.018
 S1   C2 #6      H6    15    1    5    0     107.598     -2.011      0.012     -0.015      0.255
 H6   C2 #6      S1     5    1   15    0     107.598     -2.011      0.002      0.000      0.018
 C1   C2 #6      H5     1    1    5    0     110.782      0.233      0.011      0.001      0.227
 H5   C2 #6      C1     5    1    1    0     110.782      0.233      0.001      0.000      0.070
 C1   C2 #6      H6     1    1    5    0     109.209     -1.340      0.011     -0.009      0.227
 H6   C2 #6      C1     5    1    1    0     109.209     -1.340      0.002      0.000      0.070
 H5   C2 #6      H6     5    1    5    0     107.188     -1.648      0.001     -0.001      0.115
 H6   C2 #6      H5     5    1    5    0     107.188     -1.648      0.002     -0.001      0.115
 S1   C3 #7      O1    15    3    7    0     120.410     -2.903      0.021     -0.078      0.500
 O1   C3 #7      S1     7    3   15    0     120.410     -2.903      0.005     -0.011      0.300
 S1   C3 #7      C4    15    3    1    0     116.745      3.133      0.021      0.084      0.500
 C4   C3 #7      S1     1    3   15    0     116.745      3.133      0.039      0.092      0.300
 O1   C3 #7      C4     7    3    1    0     122.560     -1.850      0.005     -0.021      0.856
 C4   C3 #7      O1     1    3    7    0     122.560     -1.850      0.039     -0.028      0.154
 N1   C4 #8      C3    10    1    3    0     116.672     14.017      0.020      0.137      0.195
 C3   C4 #8      N1     3    1   10    0     116.672     14.017      0.039      0.052      0.038
 N1   C4 #8      H7    10    1    5    0     109.165      1.519      0.020      0.020      0.261
 H7   C4 #8      N1     5    1   10    0     109.165      1.519      0.002      0.000      0.043
 N1   C4 #8      H8    10    1    5    0     106.523     -1.123      0.020     -0.015      0.261
 H8   C4 #8      N1     5    1   10    0     106.523     -1.123      0.002      0.000      0.043
 C3   C4 #8      H7     3    1    5    0     107.981     -0.404      0.039     -0.006      0.157
 H7   C4 #8      C3     5    1    3    0     107.981     -0.404      0.002      0.000      0.115
 C3   C4 #8      H8     3    1    5    0     107.472     -0.913      0.039     -0.014      0.157
 H8   C4 #8      C3     5    1    3    0     107.472     -0.913      0.002      0.000      0.115
 H7   C4 #8      H8     5    1    5    0     108.806     -0.030      0.002      0.000      0.115
 H8   C4 #8      H7     5    1    5    0     108.806     -0.030      0.002      0.000      0.115
 O2   C5 #9      N1     7    3   10    0     122.852     -4.300      0.003     -0.029      0.771
 N1   C5 #9      O2    10    3    7    0     122.852     -4.300      0.012     -0.045      0.353
 O2   C5 #9      C6     7    3   37    2     120.634      0.666      0.003      0.004      0.707
 C6   C5 #9      O2    37    3    7    2     120.634      0.666      0.032      0.000      0.007
 N1   C5 #9      C6    10    3   37    2     116.448      3.953      0.012      0.035      0.300
 C6   C5 #9      N1    37    3   10    2     116.448      3.953      0.032      0.094      0.300
 C5   C6 #10     C7     3   37   37    1     121.980      7.505      0.032      0.106      0.179
 C7   C6 #10     C5    37   37    3    1     121.980      7.505      0.027      0.111      0.217
 C5   C6 #10     C11    3   37   37    1     118.365      3.890      0.032      0.055      0.179
 C11  C6 #10     C5    37   37    3    1     118.365      3.890      0.026      0.056      0.217
 C7   C6 #10     C11   37   37   37    0     119.648     -0.329      0.027      0.009     -0.411
 C11  C6 #10     C7    37   37   37    0     119.648     -0.329      0.026      0.009     -0.411
 C6   C7 #11     C8    37   37   37    0     119.957     -0.020      0.027      0.001     -0.411
 C8   C7 #11     C6    37   37   37    0     119.957     -0.020      0.023      0.000     -0.411
 C6   C7 #11     H9    37   37    5    0     121.198      0.627      0.027      0.011      0.250
 H9   C7 #11     C6     5   37   37    0     121.198      0.627      0.002      0.001      0.279
 C8   C7 #11     H9    37   37    5    0     118.823     -1.748      0.023     -0.025      0.250
 H9   C7 #11     C8     5   37   37    0     118.823     -1.748      0.002     -0.003      0.279
 C7   C8 #12     C9    37   37   37    0     120.113      0.136      0.023     -0.003     -0.411
 C9   C8 #12     C7    37   37   37    0     120.113      0.136      0.021     -0.003     -0.411
 C7   C8 #12     H10   37   37    5    0     120.042     -0.529      0.023     -0.008      0.250
 H10  C8 #12     C7     5   37   37    0     120.042     -0.529      0.003     -0.001      0.279
 C9   C8 #12     H10   37   37    5    0     119.843     -0.728      0.021     -0.010      0.250
 H10  C8 #12     C9     5   37   37    0     119.843     -0.728      0.003     -0.002      0.279
 C8   C9 #13     C10   37   37   37    0     120.111      0.134      0.021     -0.003     -0.411
 C10  C9 #13     C8    37   37   37    0     120.111      0.134      0.020     -0.003     -0.411
 C8   C9 #13     H11   37   37    5    0     119.987     -0.584      0.021     -0.008      0.250
 H11  C9 #13     C8     5   37   37    0     119.987     -0.584      0.004     -0.001      0.279
 C10  C9 #13     H11   37   37    5    0     119.899     -0.672      0.020     -0.009      0.250
 H11  C9 #13     C10    5   37   37    0     119.899     -0.672      0.004     -0.002      0.279
 C9   C10 #14    C11   37   37   37    0     119.972     -0.005      0.020      0.000     -0.411
 C11  C10 #14    C9    37   37   37    0     119.972     -0.005      0.022      0.000     -0.411
 C9   C10 #14    H12   37   37    5    0     120.099     -0.472      0.020     -0.006      0.250
 H12  C10 #14    C9     5   37   37    0     120.099     -0.472      0.003     -0.001      0.279
 C11  C10 #14    H12   37   37    5    0     119.928     -0.643      0.022     -0.009      0.250
 H12  C10 #14    C11    5   37   37    0     119.928     -0.643      0.003     -0.001      0.279
 C6   C11 #15    C10   37   37   37    0     120.187      0.210      0.026     -0.006     -0.411
 C10  C11 #15    C6    37   37   37    0     120.187      0.210      0.022     -0.005     -0.411
 C6   C11 #15    H13   37   37    5    0     120.171     -0.400      0.026     -0.007      0.250
 H13  C11 #15    C6     5   37   37    0     120.171     -0.400      0.004     -0.001      0.279
 C10  C11 #15    H13   37   37    5    0     119.641     -0.930      0.022     -0.013      0.250
 H13  C11 #15    C10    5   37   37    0     119.641     -0.930      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5374


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   C5   H1 #16         1 10  3 28       -23.390      -0.240     -0.020
 C4   N1   H1   C5 #9          1 10 28  3        22.815      -0.228     -0.020
 C5   N1   H1   C4 #8          3 10 28  1       -22.961      -0.231     -0.020
 S1   C3   O1   C4 #8         15  3  7  1         5.331       0.081      0.130
 S1   C3   C4   O1 #2         15  3  1  7        -5.148       0.076      0.130
 O1   C3   C4   S1 #1          7  3  1 15         5.455       0.085      0.130
 O2   C5   N1   C6 #10         7  3 10 37         2.617       0.017      0.116
 O2   C5   C6   N1 #4          7  3 37 10        -2.555       0.017      0.116
 N1   C5   C6   O2 #3         10  3 37  7         2.455       0.015      0.116
 C5   C6   C7   C11 #15        3 37 37 37        -0.850       0.000      0.027
 C5   C6   C11  C7 #11         3 37 37 37         0.819       0.000      0.027
 C7   C6   C11  C5 #9         37 37 37  3        -0.829       0.000      0.027
 C6   C7   C8   H9 #24        37 37 37  5         1.447       0.001      0.015
 C6   C7   H9   C8 #12        37 37  5 37        -1.466       0.001      0.015
 C8   C7   H9   C6 #10        37 37  5 37         1.431       0.001      0.015
 C7   C8   C9   H10 #25       37 37 37  5         0.517       0.000      0.015
 C7   C8   H10  C9 #13        37 37  5 37        -0.517       0.000      0.015
 C9   C8   H10  C7 #11        37 37  5 37         0.516       0.000      0.015
 C8   C9   C10  H11 #26       37 37 37  5         0.506       0.000      0.015
 C8   C9   H11  C10 #14       37 37  5 37        -0.506       0.000      0.015
 C10  C9   H11  C8 #12        37 37  5 37         0.505       0.000      0.015
 C9   C10  C11  H12 #27       37 37 37  5         0.211       0.000      0.015
 C9   C10  H12  C11 #15       37 37  5 37        -0.211       0.000      0.015
 C11  C10  H12  C9 #13        37 37  5 37         0.211       0.000      0.015
 C6   C11  C10  H13 #28       37 37 37  5         0.109       0.000      0.015
 C6   C11  H13  C10 #14       37 37  5 37        -0.109       0.000      0.015
 C10  C11  H13  C6 #10        37 37  5 37         0.108       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4047


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #6      C1 #5      H2       15   1   1   5     0     -57.872     0.414   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H3       15   1   1   5     0      63.876     0.307   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H4       15   1   1   5     0    -176.990     0.001   1.142  -0.644   0.367
 S1   C3 #7      C4 #8      N1       15   3   1  10     0     -16.311     0.280   0.000   0.400   0.300
 S1   C3 #7      C4 #8      H7       15   3   1   5     0    -139.628     0.395   0.000   0.400   0.300
 S1   C3 #7      C4 #8      H8       15   3   1   5     0     103.147     0.625   0.000   0.400   0.300
 O1   C3 #7      S1 #1      C2        7   3  15   1     0     -46.116     0.739   0.000   1.423   0.000
 O1   C3 #7      C4 #8      N1        7   3   1  10     0     169.800     0.239   0.338   2.772   2.145
 O1   C3 #7      C4 #8      H7        7   3   1   5     0      46.483    -0.147   0.659  -1.407   0.308
 O1   C3 #7      C4 #8      H8        7   3   1   5     0     -70.742    -0.792   0.659  -1.407   0.308
 O2   C5 #9      N1 #4      C4        7   3  10   1     0      -4.899    -0.417  -0.319   6.294  -0.147
 O2   C5 #9      N1 #4      H1        7   3  10  28     0    -158.230     0.603   1.435   4.975  -0.454
 O2   C5 #9      C6 #10     C7        7   3  37  37     1    -155.157     0.398   0.000   2.256   0.000
 O2   C5 #9      C6 #10     C11       7   3  37  37     1      23.877     0.370   0.000   2.256   0.000
 N1   C5 #9      C6 #10     C7       10   3  37  37     1      27.696     0.540   0.000   2.500   0.000
 N1   C5 #9      C6 #10     C11      10   3  37  37     1    -153.269     0.506   0.000   2.500   0.000
 C1   C2 #6      S1 #1      C3        1   1  15   3     0     -71.428     0.035   0.000   0.000   0.400
 C2   S1 #1      C3 #7      C4        1  15   3   1     0     139.855     0.591   0.000   1.423   0.000
 C3   S1 #1      C2 #6      H5        3  15   1   5     0      52.175     0.017   0.000   0.000   0.400
 C3   S1 #1      C2 #6      H6        3  15   1   5     0     168.840     0.033   0.000   0.000   0.400
 C3   C4 #8      N1 #4      C5        3   1  10   3     0     -83.621    -0.273   3.100  -2.529   1.494
 C3   C4 #8      N1 #4      H1        3   1  10  28     0      69.883     0.326   0.079   0.280   0.402
 C4   N1 #4      C5 #9      C6        1  10   3  37     2     172.178     0.111   0.000   6.000   0.000
 C5   N1 #4      C4 #8      H7        3  10   1   5     0      39.084    -1.317  -2.099   1.363   0.021
 C5   N1 #4      C4 #8      H8        3  10   1   5     0     156.412     0.138  -2.099   1.363   0.021
 C5   C6 #10     C7 #11     C8        3  37  37  37     0    -179.891     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H9        3  37  37   5     0       1.801     0.007   0.000   7.000   0.000
 C5   C6 #10     C11 #15    C10       3  37  37  37     0     179.805     0.000   0.000   7.000   0.000
 C5   C6 #10     C11 #15    H13       3  37  37   5     0      -0.069     0.000   0.000   7.000   0.000
 C6   C5 #9      N1 #4      H1       37   3  10  28     2      18.847     0.626   0.000   6.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0      -0.326     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H10      37  37  37   5     0    -179.729     0.000   0.000   7.000   0.000
 C6   C11 #15    C10 #14    C9       37  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 C6   C11 #15    C10 #14    H12      37  37  37   5     0    -179.820     0.000   0.000   7.000   0.000
 C7   C6 #10     C11 #15    C10      37  37  37  37     0      -1.137     0.003   0.000   7.000   0.000
 C7   C6 #10     C11 #15    H13      37  37  37   5     0     178.988     0.002   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -0.393     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H11      37  37  37   5     0    -179.809     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     C11      37  37  37  37     0       1.087     0.003   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0       0.345     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H12      37  37  37   5     0    -179.411     0.001   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H9       37  37  37   5     0     178.022     0.008   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H13      37  37  37   5     0    -179.702     0.000   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H10      37  37  37   5     0     179.010     0.002   0.000   7.000   0.000
 C11  C6 #10     C7 #11     H9       37  37  37   5     0    -177.221     0.016   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H11      37  37  37   5     0     179.761     0.000   0.000   7.000   0.000
 H1   N1 #4      C4 #8      H7       28  10   1   5     0    -167.412     0.021  -0.616   0.000   0.274
 H1   N1 #4      C4 #8      H8       28  10   1   5     0     -50.084    -0.488  -0.616   0.000   0.274
 H2   C1 #5      C2 #6      H5        5   1   1   5     0     178.739     0.000   0.284  -1.386   0.314
 H2   C1 #5      C2 #6      H6        5   1   1   5     0      60.903    -0.847   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H5        5   1   1   5     0     -59.513    -0.815   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H6        5   1   1   5     0    -177.349    -0.001   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H5        5   1   1   5     0      59.620    -0.818   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H6        5   1   1   5     0     -58.215    -0.784   0.284  -1.386   0.314
 H9   C7 #11     C8 #12     H10       5  37  37   5     0      -1.381     0.004   0.000   7.000   0.000
 H10  C8 #12     C9 #13     H11       5  37  37   5     0      -0.405     0.000   0.000   7.000   0.000
 H11  C9 #13     C10 #14    H12       5  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 H12  C10 #14    C11 #15    H13       5  37  37   5     0       0.055     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.6654


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.638    23.633    51.024   -27.391    -0.612     0.617

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      S1 #1       3.969   -0.112    0.141   -0.253   17.473  4.040  0.113 
 N1 #4      S1 #1       3.021    3.046    5.110   -2.064   21.964  4.162  0.130 
 N1 #4      O1 #2       3.675   -0.070    0.081   -0.151   27.825  3.717  0.070 
 C1 #5      O1 #2       3.547   -0.057    0.133   -0.190    0.000  3.747  0.067 
 C1 #5      O2 #3       3.738   -0.067    0.069   -0.135    0.000  3.747  0.067 
 C1 #5      N1 #4       4.421   -0.049    0.014   -0.063    0.000  3.914  0.070 
 C2 #6      O1 #2       2.972    0.456    1.054   -0.598  -10.803  3.747  0.067 
 C2 #6      N1 #4       4.404   -0.049    0.015   -0.064  -12.520  3.914  0.070 
 C3 #7      O2 #3       3.431   -0.028    0.218   -0.245  -35.349  3.776  0.066 
 C3 #7      C1 #5       3.237    0.272    0.775   -0.503    0.000  3.961  0.068 
 C4 #8      O2 #3       2.777    1.206    2.130   -0.924  -18.131  3.747  0.067 
 C4 #8      C1 #5       4.223   -0.058    0.027   -0.086    0.000  3.938  0.068 
 C4 #8      C2 #6       4.042   -0.066    0.048   -0.114    5.055  3.938  0.068 
 C5 #9      S1 #1       3.595    0.159    0.869   -0.710  -18.381  4.198  0.129 
 C5 #9      C1 #5       4.134   -0.063    0.039   -0.102    0.000  3.961  0.068 
 C5 #9      C2 #6       4.565   -0.043    0.011   -0.053    9.000  3.961  0.068 
 C5 #9      C3 #7       3.307    0.196    0.651   -0.455   26.227  3.984  0.068 
 C6 #10     S1 #1       4.395   -0.130    0.097   -0.227   -2.389  4.286  0.134 
 C6 #10     C3 #7       4.565   -0.049    0.016   -0.066    4.032  4.095  0.067 
 C6 #10     C4 #8       3.789   -0.048    0.166   -0.214    2.019  4.075  0.067 
 C7 #11     S1 #1       5.038   -0.076    0.016   -0.092    3.632  4.286  0.134 
 C7 #11     O2 #3       3.599   -0.036    0.176   -0.211    5.836  3.916  0.061 
 C7 #11     N1 #4       2.904    1.859    3.033   -1.174    9.232  4.055  0.068 
 C7 #11     C4 #8       4.358   -0.058    0.028   -0.086   -4.081  4.075  0.067 
 C8 #12     N1 #4       4.280   -0.061    0.034   -0.095    8.398  4.055  0.068 
 C8 #12     C5 #9       3.801   -0.047    0.171   -0.218   -5.275  4.095  0.067 
 C9 #13     C5 #9       4.285   -0.062    0.037   -0.100   -6.249  4.095  0.067 
 C9 #13     C6 #10      2.797    3.936    5.780   -1.845   -1.131  4.193  0.068 
 C10 #14    O2 #3       4.207   -0.052    0.024   -0.076    6.669  3.916  0.061 
 C10 #14    C5 #9       3.772   -0.041    0.188   -0.229   -5.316  4.095  0.067 
 C10 #14    C7 #11      2.795    3.951    5.800   -1.849    1.969  4.193  0.068 
 C11 #15    S1 #1       5.045   -0.076    0.016   -0.091    3.627  4.286  0.134 
 C11 #15    O2 #3       2.824    1.542    2.550   -1.008    7.410  3.916  0.061 
 C11 #15    N1 #4       3.665   -0.023    0.240   -0.262    7.341  4.055  0.068 
 C11 #15    C8 #12      2.792    4.005    5.871   -1.866    1.972  4.193  0.068 
 H1 #16     S1 #1       2.958   -0.027    0.014   -0.041  -15.153  2.793  0.030 
 H1 #16     C3 #7       2.936   -0.001    0.139   -0.140   20.058  3.299  0.033 
 H1 #16     C6 #10      2.579    0.426    0.803   -0.378    3.022  3.403  0.031 
 H1 #16     C7 #11      2.637    0.310    0.637   -0.327   -6.859  3.403  0.031 
 H2 #17     S1 #1       2.959    0.656    1.213   -0.558    0.000  3.929  0.044 
 H2 #17     O2 #3       3.434   -0.034    0.020   -0.054    0.000  3.280  0.036 
 H2 #17     C3 #7       3.692   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H2 #17     C5 #9       3.718   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H2 #17     C11 #15     3.999   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H3 #18     S1 #1       3.017    0.503    0.996   -0.493    0.000  3.929  0.044 
 H3 #18     O1 #2       3.074   -0.028    0.082   -0.111    0.000  3.280  0.036 
 H3 #18     O2 #3       3.100   -0.031    0.074   -0.105    0.000  3.280  0.036 
 H3 #18     C3 #7       2.859    0.215    0.475   -0.260    0.000  3.633  0.027 
 H3 #18     C4 #8       3.667   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H3 #18     C5 #9       3.722   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H4 #19     S1 #1       3.732   -0.039    0.085   -0.124    0.000  3.929  0.044 
 H5 #20     O1 #2       2.607    0.240    0.561   -0.321    0.000  3.280  0.036 
 H5 #20     C3 #7       2.830    0.251    0.528   -0.277    0.000  3.633  0.027 
 H5 #20     H2 #17      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H5 #20     H3 #18      2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H5 #20     H4 #19      2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 H6 #21     C3 #7       3.685   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H6 #21     H2 #17      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H6 #21     H3 #18      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #21     H4 #19      2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H7 #22     S1 #1       3.632   -0.029    0.119   -0.149    0.000  3.929  0.044 
 H7 #22     O1 #2       2.659    0.170    0.452   -0.283    0.000  3.280  0.036 
 H7 #22     O2 #3       2.502    0.448    0.865   -0.418    0.000  3.280  0.036 
 H7 #22     C5 #9       2.612    0.719    1.182   -0.463    0.000  3.633  0.027 
 H8 #23     S1 #1       3.375    0.049    0.288   -0.239    0.000  3.929  0.044 
 H8 #23     O1 #2       2.793    0.054    0.260   -0.206    0.000  3.280  0.036 
 H8 #23     C5 #9       3.295   -0.011    0.093   -0.104    0.000  3.633  0.027 
 H8 #23     H1 #16      2.381    0.030    0.149   -0.119    0.000  2.792  0.021 
 H9 #24     N1 #4       2.654    0.506    0.906   -0.400  -13.449  3.563  0.030 
 H9 #24     C5 #9       2.772    0.339    0.655   -0.316    7.198  3.633  0.027 
 H9 #24     C9 #13      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #24     C10 #14     3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H9 #24     C11 #15     3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H9 #24     H1 #16      2.241    0.118    0.294   -0.176    8.043  2.792  0.021 
 H10 #25    C6 #10      3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H10 #25    C10 #14     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H10 #25    C11 #15     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H10 #25    H9 #24      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 H11 #26    C6 #10      3.884   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H11 #26    C7 #11      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H11 #26    C11 #15     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H11 #26    H10 #25     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H12 #27    C6 #10      3.408   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H12 #27    C7 #11      3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H12 #27    C8 #12      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #27    H11 #26     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H13 #28    O2 #3       2.549    0.342    0.713   -0.371  -10.924  3.280  0.036 
 H13 #28    C5 #9       2.680    0.528    0.921   -0.393    7.441  3.633  0.027 
 H13 #28    C7 #11      3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H13 #28    C8 #12      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H13 #28    C9 #13      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H13 #28    H12 #27     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITPEA10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        16    O1 #3         7    N1 #4        10
 C1 #5         1    C2 #6         1    C3 #7         3    C4 #8         1
 C5 #9         1    C6 #10        3    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    C12 #16      37
 H1 #17       28    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5    H14 #30       5    H15 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S=C    O1 #3       O=CN   N1 #4       NC=O
 C1 #5       CR     C2 #6       CR     C3 #7       CSS    C4 #8       CR  
 C5 #9       CR     C6 #10      C=ON   C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     C12 #16     CB  
 H1 #17      HNCO   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC     H14 #30     HC     H15 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    S2 #2     -0.380    O1 #3     -0.570    N1 #4     -0.730
 C1 #5      0.000    C2 #6      0.230    C3 #7      0.460    C4 #8      0.361
 C5 #9      0.000    C6 #10     0.544    C7 #11     0.086    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    C12 #16   -0.150
 H1 #17     0.370    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.150    H12 #28    0.150
 H13 #29    0.150    H14 #30    0.150    H15 #31    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    C12 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.82777
 
 Bond Stretching          3.16437
 Angle Bending            5.25079
 Out-of-Plane Bending     0.19944
 Stretch-Bend             0.85127
 Bond Torsion
     Rotatable Bonds      0.78313
     Ring Bonds           0.05674
     Total Torsion        0.83987
 Nonbonded
     vdW Repulsion       62.09417
     vdW Attraction     -34.95710
     Net vdW             27.13707
 Electrostatic           -2.61504
 
     RMS gradient =  1.46E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #6         15    1     0      1.819    1.805    0.014     0.042     2.893
 S1 #1      C3 #7         15    3     0      1.776    1.748    0.028     0.191     3.536
 S2 #2      C3 #7         16    3     0      1.684    1.665    0.019     0.116     4.735
 O1 #3      C6 #10         7    3     0      1.226    1.222    0.004     0.011    12.950
 N1 #4      C4 #8         10    1     0      1.462    1.436    0.026     0.216     4.664
 N1 #4      C6 #10        10    3     0      1.378    1.369    0.009     0.030     5.829
 N1 #4      H1 #17        10   28     0      1.010    1.015   -0.005     0.012     6.663
 C1 #5      C2 #6          1    1     0      1.518    1.508    0.010     0.030     4.258
 C1 #5      H2 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #5      H3 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H4 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      H5 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H6 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #7      C4 #8          3    1     0      1.545    1.492    0.053     0.753     4.190
 C4 #8      C5 #9          1    1     0      1.529    1.508    0.021     0.124     4.258
 C4 #8      H7 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #9      H8 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #9      H9 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #9      H10 #26        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #10     C7 #11         3   37     1      1.490    1.457    0.033     0.326     4.488
 C7 #11     C8 #12        37   37     0      1.401    1.374    0.027     0.283     5.573
 C7 #11     C12 #16       37   37     0      1.401    1.374    0.027     0.281     5.573
 C8 #12     C9 #13        37   37     0      1.398    1.374    0.024     0.214     5.573
 C8 #12     H11 #27       37    5     0      1.085    1.084    0.001     0.001     5.306
 C9 #13     C10 #14       37   37     0      1.395    1.374    0.021     0.163     5.573
 C9 #13     H12 #28       37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #14    C11 #15       37   37     0      1.394    1.374    0.020     0.151     5.573
 C10 #14    H13 #29       37    5     0      1.087    1.084    0.003     0.005     5.306
 C11 #15    C12 #16       37   37     0      1.396    1.374    0.022     0.184     5.573
 C11 #15    H14 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #16    H15 #31       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     3.1644


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     1   15    3    0     101.760     97.326      4.434      0.553      1.325
 C4   N1 #4      C6     1   10    3    0     121.545    119.600      1.945      0.067      0.821
 C4   N1 #4      H1     1   10   28    0     117.475    120.066     -2.591      0.083      0.552
 C6   N1 #4      H1     3   10   28    0     120.171    120.277     -0.106      0.000      0.575
 C2   C1 #5      H2     1    1    5    0     111.487    110.549      0.938      0.012      0.636
 C2   C1 #5      H3     1    1    5    0     111.915    110.549      1.366      0.026      0.636
 C2   C1 #5      H4     1    1    5    0     109.729    110.549     -0.820      0.009      0.636
 H2   C1 #5      H3     5    1    5    0     108.805    108.836     -0.031      0.000      0.516
 H2   C1 #5      H4     5    1    5    0     107.431    108.836     -1.405      0.023      0.516
 H3   C1 #5      H4     5    1    5    0     107.285    108.836     -1.551      0.027      0.516
 S1   C2 #6      C1    15    1    1    0     112.430    107.397      5.033      0.398      0.743
 S1   C2 #6      H5    15    1    5    0     110.873    109.609      1.264      0.020      0.576
 S1   C2 #6      H6    15    1    5    0     107.033    109.609     -2.576      0.085      0.576
 C1   C2 #6      H5     1    1    5    0     110.779    110.549      0.230      0.001      0.636
 C1   C2 #6      H6     1    1    5    0     108.838    110.549     -1.711      0.041      0.636
 H5   C2 #6      H6     5    1    5    0     106.628    108.836     -2.208      0.056      0.516
 S1   C3 #7      S2    15    3   16    0     122.881    124.329     -1.448      0.046      0.981
 S1   C3 #7      C4    15    3    1    0     116.044    113.612      2.432      0.130      1.024
 S2   C3 #7      C4    16    3    1    0     120.725    119.986      0.739      0.011      0.949
 N1   C4 #8      C3    10    1    3    0     111.892    102.655      9.237      1.109      0.634
 N1   C4 #8      C5    10    1    1    0     109.727    109.960     -0.233      0.001      1.050
 N1   C4 #8      H7    10    1    5    0     107.809    107.646      0.163      0.000      0.740
 C3   C4 #8      C5     3    1    1    0     110.431    107.517      2.914      0.142      0.777
 C3   C4 #8      H7     3    1    5    0     108.728    108.385      0.343      0.002      0.650
 C5   C4 #8      H7     1    1    5    0     108.140    110.549     -2.409      0.082      0.636
 C4   C5 #9      H8     1    1    5    0     111.294    110.549      0.745      0.008      0.636
 C4   C5 #9      H9     1    1    5    0     111.634    110.549      1.085      0.016      0.636
 C4   C5 #9      H10    1    1    5    0     110.589    110.549      0.040      0.000      0.636
 H8   C5 #9      H9     5    1    5    0     107.657    108.836     -1.179      0.016      0.516
 H8   C5 #9      H10    5    1    5    0     108.071    108.836     -0.765      0.007      0.516
 H9   C5 #9      H10    5    1    5    0     107.425    108.836     -1.411      0.023      0.516
 O1   C6 #10     N1     7    3   10    0     122.870    127.152     -4.282      0.375      0.907
 O1   C6 #10     C7     7    3   37    1     120.185    119.968      0.217      0.001      0.734
 N1   C6 #10     C7    10    3   37    1     116.943    112.495      4.448      0.463      1.101
 C6   C7 #11     C8     3   37   37    1     122.587    114.475      8.112      1.086      0.798
 C6   C7 #11     C12    3   37   37    1     117.949    114.475      3.474      0.206      0.798
 C8   C7 #11     C12   37   37   37    0     119.449    119.977     -0.528      0.004      0.669
 C7   C8 #12     C9    37   37   37    0     120.013    119.977      0.036      0.000      0.669
 C7   C8 #12     H11   37   37    5    0     121.599    120.571      1.028      0.013      0.563
 C9   C8 #12     H11   37   37    5    0     118.360    120.571     -2.211      0.061      0.563
 C8   C9 #13     C10   37   37   37    0     120.174    119.977      0.197      0.001      0.669
 C8   C9 #13     H12   37   37    5    0     120.019    120.571     -0.552      0.004      0.563
 C10  C9 #13     H12   37   37    5    0     119.805    120.571     -0.766      0.007      0.563
 C9   C10 #14    C11   37   37   37    0     120.063    119.977      0.086      0.000      0.669
 C9   C10 #14    H13   37   37    5    0     120.021    120.571     -0.550      0.004      0.563
 C11  C10 #14    H13   37   37    5    0     119.913    120.571     -0.658      0.005      0.563
 C10  C11 #15    C12   37   37   37    0     119.953    119.977     -0.024      0.000      0.669
 C10  C11 #15    H14   37   37    5    0     120.136    120.571     -0.435      0.002      0.563
 C12  C11 #15    H14   37   37    5    0     119.911    120.571     -0.660      0.005      0.563
 C7   C12 #16    C11   37   37   37    0     120.336    119.977      0.359      0.002      0.669
 C7   C12 #16    H15   37   37    5    0     120.112    120.571     -0.459      0.003      0.563
 C11  C12 #16    H15   37   37    5    0     119.551    120.571     -1.020      0.013      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.2508


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     1   15    3    0     101.760      4.434      0.014      0.048      0.300
 C3   S1 #1      C2     3   15    1    0     101.760      4.434      0.028      0.094      0.300
 C4   N1 #4      C6     1   10    3    0     121.545      1.945      0.026     -0.003     -0.021
 C6   N1 #4      C4     3   10    1    0     121.545      1.945      0.009      0.014      0.340
 C4   N1 #4      H1     1   10   28    0     117.475     -2.591      0.026     -0.026      0.155
 H1   N1 #4      C4    28   10    1    0     117.475     -2.591     -0.005     -0.002     -0.051
 C6   N1 #4      H1     3   10   28    0     120.171     -0.106      0.009      0.000      0.137
 H1   N1 #4      C6    28   10    3    0     120.171     -0.106     -0.005      0.000      0.066
 C2   C1 #5      H2     1    1    5    0     111.487      0.938      0.010      0.005      0.227
 H2   C1 #5      C2     5    1    1    0     111.487      0.938      0.001      0.000      0.070
 C2   C1 #5      H3     1    1    5    0     111.915      1.366      0.010      0.008      0.227
 H3   C1 #5      C2     5    1    1    0     111.915      1.366      0.001      0.000      0.070
 C2   C1 #5      H4     1    1    5    0     109.729     -0.820      0.010     -0.005      0.227
 H4   C1 #5      C2     5    1    1    0     109.729     -0.820      0.002      0.000      0.070
 H2   C1 #5      H3     5    1    5    0     108.805     -0.031      0.001      0.000      0.115
 H3   C1 #5      H2     5    1    5    0     108.805     -0.031      0.001      0.000      0.115
 H2   C1 #5      H4     5    1    5    0     107.431     -1.405      0.001     -0.001      0.115
 H4   C1 #5      H2     5    1    5    0     107.431     -1.405      0.002     -0.001      0.115
 H3   C1 #5      H4     5    1    5    0     107.285     -1.551      0.001      0.000      0.115
 H4   C1 #5      H3     5    1    5    0     107.285     -1.551      0.002     -0.001      0.115
 S1   C2 #6      C1    15    1    1    0     112.430      5.033      0.014      0.039      0.217
 C1   C2 #6      S1     1    1   15    0     112.430      5.033      0.010      0.017      0.139
 S1   C2 #6      H5    15    1    5    0     110.873      1.264      0.014      0.012      0.255
 H5   C2 #6      S1     5    1   15    0     110.873      1.264      0.001      0.000      0.018
 S1   C2 #6      H6    15    1    5    0     107.033     -2.576      0.014     -0.024      0.255
 H6   C2 #6      S1     5    1   15    0     107.033     -2.576      0.002      0.000      0.018
 C1   C2 #6      H5     1    1    5    0     110.779      0.230      0.010      0.001      0.227
 H5   C2 #6      C1     5    1    1    0     110.779      0.230      0.001      0.000      0.070
 C1   C2 #6      H6     1    1    5    0     108.838     -1.711      0.010     -0.010      0.227
 H6   C2 #6      C1     5    1    1    0     108.838     -1.711      0.002     -0.001      0.070
 H5   C2 #6      H6     5    1    5    0     106.628     -2.208      0.001      0.000      0.115
 H6   C2 #6      H5     5    1    5    0     106.628     -2.208      0.002     -0.001      0.115
 S1   C3 #7      S2    15    3   16    0     122.881     -1.448      0.028     -0.051      0.500
 S2   C3 #7      S1    16    3   15    0     122.881     -1.448      0.019     -0.034      0.500
 S1   C3 #7      C4    15    3    1    0     116.044      2.432      0.028      0.086      0.500
 C4   C3 #7      S1     1    3   15    0     116.044      2.432      0.053      0.096      0.300
 S2   C3 #7      C4    16    3    1    0     120.725      0.739      0.019      0.017      0.500
 C4   C3 #7      S2     1    3   16    0     120.725      0.739      0.053      0.029      0.300
 N1   C4 #8      C3    10    1    3    0     111.892      9.237      0.026      0.118      0.195
 C3   C4 #8      N1     3    1   10    0     111.892      9.237      0.053      0.046      0.038
 N1   C4 #8      C5    10    1    1    0     109.727     -0.233      0.026     -0.005      0.338
 C5   C4 #8      N1     1    1   10    0     109.727     -0.233      0.021     -0.002      0.187
 N1   C4 #8      H7    10    1    5    0     107.809      0.163      0.026      0.003      0.261
 H7   C4 #8      N1     5    1   10    0     107.809      0.163      0.004      0.000      0.043
 C3   C4 #8      C5     3    1    1    0     110.431      2.914      0.053      0.035      0.092
 C5   C4 #8      C3     1    1    3    0     110.431      2.914      0.021      0.032      0.211
 C3   C4 #8      H7     3    1    5    0     108.728      0.343      0.053      0.007      0.157
 H7   C4 #8      C3     5    1    3    0     108.728      0.343      0.004      0.000      0.115
 C5   C4 #8      H7     1    1    5    0     108.140     -2.409      0.021     -0.028      0.227
 H7   C4 #8      C5     5    1    1    0     108.140     -2.409      0.004     -0.002      0.070
 C4   C5 #9      H8     1    1    5    0     111.294      0.745      0.021      0.009      0.227
 H8   C5 #9      C4     5    1    1    0     111.294      0.745      0.002      0.000      0.070
 C4   C5 #9      H9     1    1    5    0     111.634      1.085      0.021      0.013      0.227
 H9   C5 #9      C4     5    1    1    0     111.634      1.085      0.003      0.001      0.070
 C4   C5 #9      H10    1    1    5    0     110.589      0.040      0.021      0.000      0.227
 H10  C5 #9      C4     5    1    1    0     110.589      0.040      0.003      0.000      0.070
 H8   C5 #9      H9     5    1    5    0     107.657     -1.179      0.002     -0.001      0.115
 H9   C5 #9      H8     5    1    5    0     107.657     -1.179      0.003     -0.001      0.115
 H8   C5 #9      H10    5    1    5    0     108.071     -0.765      0.002      0.000      0.115
 H10  C5 #9      H8     5    1    5    0     108.071     -0.765      0.003     -0.001      0.115
 H9   C5 #9      H10    5    1    5    0     107.425     -1.411      0.003     -0.001      0.115
 H10  C5 #9      H9     5    1    5    0     107.425     -1.411      0.003     -0.001      0.115
 O1   C6 #10     N1     7    3   10    0     122.870     -4.282      0.004     -0.029      0.771
 N1   C6 #10     O1    10    3    7    0     122.870     -4.282      0.009     -0.032      0.353
 O1   C6 #10     C7     7    3   37    2     120.185      0.217      0.004      0.001      0.707
 C7   C6 #10     O1    37    3    7    2     120.185      0.217      0.033      0.000      0.007
 N1   C6 #10     C7    10    3   37    2     116.943      4.448      0.009      0.029      0.300
 C7   C6 #10     N1    37    3   10    2     116.943      4.448      0.033      0.110      0.300
 C6   C7 #11     C8     3   37   37    1     122.587      8.112      0.033      0.120      0.179
 C8   C7 #11     C6    37   37    3    1     122.587      8.112      0.027      0.121      0.217
 C6   C7 #11     C12    3   37   37    1     117.949      3.474      0.033      0.051      0.179
 C12  C7 #11     C6    37   37    3    1     117.949      3.474      0.027      0.052      0.217
 C8   C7 #11     C12   37   37   37    0     119.449     -0.528      0.027      0.015     -0.411
 C12  C7 #11     C8    37   37   37    0     119.449     -0.528      0.027      0.015     -0.411
 C7   C8 #12     C9    37   37   37    0     120.013      0.036      0.027     -0.001     -0.411
 C9   C8 #12     C7    37   37   37    0     120.013      0.036      0.024     -0.001     -0.411
 C7   C8 #12     H11   37   37    5    0     121.599      1.028      0.027      0.018      0.250
 H11  C8 #12     C7     5   37   37    0     121.599      1.028      0.001      0.001      0.279
 C9   C8 #12     H11   37   37    5    0     118.360     -2.211      0.024     -0.033      0.250
 H11  C8 #12     C9     5   37   37    0     118.360     -2.211      0.001     -0.002      0.279
 C8   C9 #13     C10   37   37   37    0     120.174      0.197      0.024     -0.005     -0.411
 C10  C9 #13     C8    37   37   37    0     120.174      0.197      0.021     -0.004     -0.411
 C8   C9 #13     H12   37   37    5    0     120.019     -0.552      0.024     -0.008      0.250
 H12  C9 #13     C8     5   37   37    0     120.019     -0.552      0.004     -0.001      0.279
 C10  C9 #13     H12   37   37    5    0     119.805     -0.766      0.021     -0.010      0.250
 H12  C9 #13     C10    5   37   37    0     119.805     -0.766      0.004     -0.002      0.279
 C9   C10 #14    C11   37   37   37    0     120.063      0.086      0.021     -0.002     -0.411
 C11  C10 #14    C9    37   37   37    0     120.063      0.086      0.020     -0.002     -0.411
 C9   C10 #14    H13   37   37    5    0     120.021     -0.550      0.021     -0.007      0.250
 H13  C10 #14    C9     5   37   37    0     120.021     -0.550      0.003     -0.001      0.279
 C11  C10 #14    H13   37   37    5    0     119.913     -0.658      0.020     -0.008      0.250
 H13  C10 #14    C11    5   37   37    0     119.913     -0.658      0.003     -0.002      0.279
 C10  C11 #15    C12   37   37   37    0     119.953     -0.024      0.020      0.000     -0.411
 C12  C11 #15    C10   37   37   37    0     119.953     -0.024      0.022      0.001     -0.411
 C10  C11 #15    H14   37   37    5    0     120.136     -0.435      0.020     -0.005      0.250
 H14  C11 #15    C10    5   37   37    0     120.136     -0.435      0.003     -0.001      0.279
 C12  C11 #15    H14   37   37    5    0     119.911     -0.660      0.022     -0.009      0.250
 H14  C11 #15    C12    5   37   37    0     119.911     -0.660      0.003     -0.002      0.279
 C7   C12 #16    C11   37   37   37    0     120.336      0.359      0.027     -0.010     -0.411
 C11  C12 #16    C7    37   37   37    0     120.336      0.359      0.022     -0.008     -0.411
 C7   C12 #16    H15   37   37    5    0     120.112     -0.459      0.027     -0.008      0.250
 H15  C12 #16    C7     5   37   37    0     120.112     -0.459      0.005     -0.001      0.279
 C11  C12 #16    H15   37   37    5    0     119.551     -1.020      0.022     -0.014      0.250
 H15  C12 #16    C11    5   37   37    0     119.551     -1.020      0.005     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8513


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   C6   H1 #17         1 10  3 28        -9.117      -0.036     -0.020
 C4   N1   H1   C6 #10         1 10 28  3         8.755      -0.034     -0.020
 C6   N1   H1   C4 #8          3 10 28  1        -8.987      -0.035     -0.020
 S1   C3   S2   C4 #8         15  3 16  1         6.076       0.105      0.130
 S1   C3   C4   S2 #2         15  3  1 16        -5.678       0.092      0.130
 S2   C3   C4   S1 #1         16  3  1 15         5.935       0.100      0.130
 O1   C6   N1   C7 #11         7  3 10 37        -0.457       0.001      0.116
 O1   C6   C7   N1 #4          7  3 37 10         0.444       0.001      0.116
 N1   C6   C7   O1 #3         10  3 37  7        -0.430       0.000      0.116
 C6   C7   C8   C12 #16        3 37 37 37         1.247       0.001      0.027
 C6   C7   C12  C8 #12         3 37 37 37        -1.189       0.001      0.027
 C8   C7   C12  C6 #10        37 37 37  3         1.207       0.001      0.027
 C7   C8   C9   H11 #27       37 37 37  5        -1.661       0.001      0.015
 C7   C8   H11  C9 #13        37 37  5 37         1.689       0.001      0.015
 C9   C8   H11  C7 #11        37 37  5 37        -1.635       0.001      0.015
 C8   C9   C10  H12 #28       37 37 37  5        -0.520       0.000      0.015
 C8   C9   H12  C10 #14       37 37  5 37         0.519       0.000      0.015
 C10  C9   H12  C8 #12        37 37  5 37        -0.518       0.000      0.015
 C9   C10  C11  H13 #29       37 37 37  5        -0.493       0.000      0.015
 C9   C10  H13  C11 #15       37 37  5 37         0.493       0.000      0.015
 C11  C10  H13  C9 #13        37 37  5 37        -0.492       0.000      0.015
 C10  C11  C12  H14 #30       37 37 37  5        -0.197       0.000      0.015
 C10  C11  H14  C12 #16       37 37  5 37         0.197       0.000      0.015
 C12  C11  H14  C10 #14       37 37  5 37        -0.197       0.000      0.015
 C7   C12  C11  H15 #31       37 37 37  5        -0.119       0.000      0.015
 C7   C12  H15  C11 #15       37 37  5 37         0.119       0.000      0.015
 C11  C12  H15  C7 #11        37 37  5 37        -0.118       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1994


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #6      C1 #5      H2       15   1   1   5     0     -57.558     0.420   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H3       15   1   1   5     0      64.567     0.296   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H4       15   1   1   5     0    -176.451     0.002   1.142  -0.644   0.367
 S1   C3 #7      C4 #8      N1       15   3   1  10     0     -40.887     0.240   0.000   0.400   0.300
 S1   C3 #7      C4 #8      C5       15   3   1   1     0      81.652     0.478   0.000   0.400   0.300
 S1   C3 #7      C4 #8      H7       15   3   1   5     0    -159.852     0.123   0.000   0.400   0.300
 S2   C3 #7      S1 #1      C2       16   3  15   1     0     -57.864     1.020   0.000   1.423   0.000
 S2   C3 #7      C4 #8      N1       16   3   1  10     0     145.722     0.310   0.000   0.400   0.300
 S2   C3 #7      C4 #8      C5       16   3   1   1     0     -91.739     0.563   0.000   0.400   0.300
 S2   C3 #7      C4 #8      H7       16   3   1   5     0      26.757     0.256   0.000   0.400   0.300
 O1   C6 #10     N1 #4      C4        7   3  10   1     0      -5.635    -0.401  -0.319   6.294  -0.147
 O1   C6 #10     N1 #4      H1        7   3  10  28     0    -175.074     0.032   1.435   4.975  -0.454
 O1   C6 #10     C7 #11     C8        7   3  37  37     1     152.295     0.488   0.000   2.256   0.000
 O1   C6 #10     C7 #11     C12       7   3  37  37     1     -26.293     0.443   0.000   2.256   0.000
 N1   C4 #8      C5 #9      H8       10   1   1   5     0    -178.886     0.000   0.000   0.000   0.427
 N1   C4 #8      C5 #9      H9       10   1   1   5     0      60.796     0.000   0.000   0.000   0.427
 N1   C4 #8      C5 #9      H10      10   1   1   5     0     -58.751     0.000   0.000   0.000   0.427
 N1   C6 #10     C7 #11     C8       10   3  37  37     1     -28.202     0.558   0.000   2.500   0.000
 N1   C6 #10     C7 #11     C12      10   3  37  37     1     153.209     0.508   0.000   2.500   0.000
 C1   C2 #6      S1 #1      C3        1   1  15   3     0     -68.075     0.018   0.000   0.000   0.400
 C2   S1 #1      C3 #7      C4        1  15   3   1     0     128.902     0.862   0.000   1.423   0.000
 C3   S1 #1      C2 #6      H5        3  15   1   5     0      56.547     0.003   0.000   0.000   0.400
 C3   S1 #1      C2 #6      H6        3  15   1   5     0     172.467     0.015   0.000   0.000   0.400
 C3   C4 #8      N1 #4      C6        3   1  10   3     0     -89.036    -0.243   3.100  -2.529   1.494
 C3   C4 #8      N1 #4      H1        3   1  10  28     0      80.675     0.425   0.079   0.280   0.402
 C3   C4 #8      C5 #9      H8        3   1   1   5     0      57.316    -0.156  -0.256   0.058   0.000
 C3   C4 #8      C5 #9      H9        3   1   1   5     0     -63.002    -0.140  -0.256   0.058   0.000
 C3   C4 #8      C5 #9      H10       3   1   1   5     0     177.451     0.000  -0.256   0.058   0.000
 C4   N1 #4      C6 #10     C7        1  10   3  37     2     174.877     0.048   0.000   6.000   0.000
 C5   C4 #8      N1 #4      C6        1   1  10   3     0     148.024     0.640  -1.027   0.694   0.948
 C5   C4 #8      N1 #4      H1        1   1  10  28     0     -42.264     0.374   0.552  -0.380   0.326
 C6   N1 #4      C4 #8      H7        3  10   1   5     0      30.471    -1.593  -2.099   1.363   0.021
 C6   C7 #11     C8 #12     C9        3  37  37  37     0    -179.715     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H11       3  37  37   5     0      -1.666     0.006   0.000   7.000   0.000
 C6   C7 #11     C12 #16    C11       3  37  37  37     0     179.844     0.000   0.000   7.000   0.000
 C6   C7 #11     C12 #16    H15       3  37  37   5     0      -0.294     0.000   0.000   7.000   0.000
 C7   C6 #10     N1 #4      H1       37   3  10  28     2       5.438     0.054   0.000   6.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0       0.343     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H12      37  37  37   5     0     179.742     0.000   0.000   7.000   0.000
 C7   C12 #16    C11 #15    C10      37  37  37  37     0      -0.463     0.000   0.000   7.000   0.000
 C7   C12 #16    C11 #15    H14      37  37  37   5     0     179.764     0.000   0.000   7.000   0.000
 C8   C7 #11     C12 #16    C11      37  37  37  37     0       1.210     0.003   0.000   7.000   0.000
 C8   C7 #11     C12 #16    H15      37  37  37   5     0    -178.928     0.002   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0       0.413     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H13      37  37  37   5     0     179.844     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     C12      37  37  37  37     0      -1.147     0.003   0.000   7.000   0.000
 C9   C10 #14    C11 #15    C12      37  37  37  37     0      -0.353     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H14      37  37  37   5     0     179.420     0.001   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H11      37  37  37   5     0    -177.769     0.011   0.000   7.000   0.000
 C10  C11 #15    C12 #16    H15      37  37  37   5     0     179.674     0.000   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H12      37  37  37   5     0    -178.988     0.002   0.000   7.000   0.000
 C12  C7 #11     C8 #12     H11      37  37  37   5     0     176.902     0.020   0.000   7.000   0.000
 C12  C11 #15    C10 #14    H13      37  37  37   5     0    -179.784     0.000   0.000   7.000   0.000
 H1   N1 #4      C4 #8      H7       28  10   1   5     0    -159.818     0.051  -0.616   0.000   0.274
 H2   C1 #5      C2 #6      H5        5   1   1   5     0     177.769    -0.001   0.284  -1.386   0.314
 H2   C1 #5      C2 #6      H6        5   1   1   5     0      60.844    -0.846   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H5        5   1   1   5     0     -60.106    -0.829   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H6        5   1   1   5     0    -177.032    -0.002   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H5        5   1   1   5     0      58.875    -0.800   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H6        5   1   1   5     0     -58.050    -0.780   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H8        5   1   1   5     0     -61.539    -0.861   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H9        5   1   1   5     0     178.143    -0.001   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H10       5   1   1   5     0      58.597    -0.793   0.284  -1.386   0.314
 H11  C8 #12     C9 #13     H12       5  37  37   5     0       1.630     0.006   0.000   7.000   0.000
 H12  C9 #13     C10 #14    H13       5  37  37   5     0       0.443     0.000   0.000   7.000   0.000
 H13  C10 #14    C11 #15    H14       5  37  37   5     0      -0.012     0.000   0.000   7.000   0.000
 H14  C11 #15    C12 #16    H15       5  37  37   5     0      -0.099     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.8399


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.305    27.137    62.094   -34.957    -2.615     0.783

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S1 #1       4.488   -0.084    0.029   -0.113   15.475  4.040  0.113 
 O1 #3      S2 #2       4.357   -0.096    0.073   -0.169   16.321  4.258  0.098 
 N1 #4      S1 #1       3.057    2.639    4.552   -1.913   21.709  4.162  0.130 
 N1 #4      S2 #2       3.985   -0.062    0.364   -0.426   17.123  4.358  0.119 
 C1 #5      S2 #2       4.032   -0.074    0.327   -0.401    0.000  4.372  0.118 
 C1 #5      O1 #3       3.855   -0.064    0.046   -0.111    0.000  3.747  0.067 
 C1 #5      N1 #4       3.821   -0.069    0.095   -0.163    0.000  3.914  0.070 
 C2 #6      S2 #2       3.444    0.907    2.017   -1.110   -6.229  4.372  0.118 
 C2 #6      N1 #4       4.089   -0.065    0.040   -0.105  -13.473  3.914  0.070 
 C3 #7      O1 #3       3.524   -0.049    0.157   -0.206  -24.363  3.776  0.066 
 C3 #7      C1 #5       3.285    0.200    0.657   -0.457    0.000  3.961  0.068 
 C4 #8      O1 #3       2.818    0.998    1.840   -0.842  -17.873  3.747  0.067 
 C4 #8      C1 #5       4.126   -0.063    0.037   -0.100    0.000  3.938  0.068 
 C4 #8      C2 #6       4.023   -0.066    0.051   -0.118    5.078  3.938  0.068 
 C5 #9      S1 #1       3.479    0.348    1.193   -0.845    0.000  4.180  0.128 
 C5 #9      S2 #2       3.593    0.425    1.271   -0.846    0.000  4.372  0.118 
 C5 #9      O1 #3       4.170   -0.049    0.016   -0.066    0.000  3.747  0.067 
 C6 #10     S1 #1       3.916   -0.097    0.310   -0.407  -16.891  4.198  0.129 
 C6 #10     S2 #2       4.560   -0.113    0.073   -0.186  -14.884  4.387  0.120 
 C6 #10     C1 #5       3.666   -0.045    0.179   -0.225    0.000  3.961  0.068 
 C6 #10     C2 #6       4.419   -0.050    0.016   -0.066    9.294  3.961  0.068 
 C6 #10     C3 #7       3.314    0.186    0.634   -0.448   18.517  3.984  0.068 
 C6 #10     C5 #9       3.687   -0.049    0.167   -0.216    0.000  3.961  0.068 
 C7 #11     S1 #1       4.706   -0.105    0.040   -0.145   -2.233  4.286  0.134 
 C7 #11     C1 #5       4.082   -0.066    0.065   -0.131    0.000  4.075  0.067 
 C7 #11     C3 #7       4.557   -0.050    0.017   -0.066    2.858  4.095  0.067 
 C7 #11     C4 #8       3.815   -0.052    0.153   -0.205    2.006  4.075  0.067 
 C8 #12     S1 #1       4.545   -0.119    0.063   -0.182    4.022  4.286  0.134 
 C8 #12     O1 #3       3.594   -0.035    0.179   -0.213    5.844  3.916  0.061 
 C8 #12     N1 #4       2.928    1.690    2.803   -1.114    9.157  4.055  0.068 
 C8 #12     C1 #5       4.130   -0.066    0.056   -0.122    0.000  4.075  0.067 
 C8 #12     C4 #8       4.355   -0.058    0.028   -0.086   -4.083  4.075  0.067 
 C9 #13     N1 #4       4.305   -0.060    0.031   -0.092    8.350  4.055  0.068 
 C9 #13     C6 #10      3.808   -0.048    0.167   -0.215   -5.265  4.095  0.067 
 C10 #14    C6 #10      4.288   -0.062    0.037   -0.099   -6.243  4.095  0.067 
 C10 #14    C7 #11      2.800    3.895    5.728   -1.832   -1.130  4.193  0.068 
 C11 #15    O1 #3       4.198   -0.052    0.025   -0.077    6.684  3.916  0.061 
 C11 #15    C6 #10      3.771   -0.041    0.188   -0.229   -5.317  4.095  0.067 
 C11 #15    C8 #12      2.795    3.952    5.802   -1.850    1.969  4.193  0.068 
 C12 #16    O1 #3       2.817    1.585    2.608   -1.023    7.427  3.916  0.061 
 C12 #16    N1 #4       3.665   -0.022    0.240   -0.263    7.342  4.055  0.068 
 C12 #16    C9 #13      2.789    4.035    5.909   -1.875    1.974  4.193  0.068 
 H1 #17     S1 #1       2.982   -0.026    0.013   -0.039  -15.035  2.793  0.030 
 H1 #17     C3 #7       2.951   -0.004    0.131   -0.135   14.123  3.299  0.033 
 H1 #17     C5 #9       2.634    0.180    0.452   -0.272    0.000  3.276  0.033 
 H1 #17     C7 #11      2.602    0.375    0.731   -0.356    2.995  3.403  0.031 
 H1 #17     C8 #12      2.587    0.406    0.776   -0.370   -6.988  3.403  0.031 
 H2 #18     S1 #1       2.976    0.608    1.147   -0.538    0.000  3.929  0.044 
 H2 #18     N1 #4       3.566   -0.030    0.029   -0.059    0.000  3.563  0.030 
 H2 #18     C3 #7       3.700   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H2 #18     C6 #10      3.347   -0.017    0.077   -0.094    0.000  3.633  0.027 
 H2 #18     C7 #11      3.401   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H2 #18     C8 #12      3.198    0.048    0.198   -0.149    0.000  3.793  0.025 
 H3 #19     S1 #1       3.043    0.444    0.911   -0.467    0.000  3.929  0.044 
 H3 #19     S2 #2       3.521    0.066    0.291   -0.224    0.000  4.159  0.038 
 H3 #19     O1 #3       2.967   -0.013    0.126   -0.139    0.000  3.280  0.036 
 H3 #19     N1 #4       3.390   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H3 #19     C3 #7       2.913    0.157    0.387   -0.230    0.000  3.633  0.027 
 H3 #19     C4 #8       3.585   -0.028    0.029   -0.058    0.000  3.599  0.028 
 H3 #19     C6 #10      3.057    0.057    0.225   -0.169    0.000  3.633  0.027 
 H3 #19     C7 #11      3.741   -0.024    0.029   -0.054    0.000  3.793  0.025 
 H4 #20     S1 #1       3.744   -0.040    0.082   -0.122    0.000  3.929  0.044 
 H5 #21     S2 #2       3.025    0.870    1.467   -0.596    0.000  4.159  0.038 
 H5 #21     C3 #7       2.953    0.123    0.334   -0.211    0.000  3.633  0.027 
 H5 #21     H2 #18      3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H5 #21     H3 #19      2.529    0.032    0.155   -0.123    0.000  2.970  0.022 
 H5 #21     H4 #20      2.489    0.049    0.185   -0.136    0.000  2.970  0.022 
 H6 #22     S2 #2       4.423   -0.034    0.017   -0.051    0.000  4.159  0.038 
 H6 #22     C3 #7       3.740   -0.026    0.019   -0.045    0.000  3.633  0.027 
 H6 #22     H2 #18      2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H6 #22     H3 #19      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #22     H4 #20      2.456    0.068    0.216   -0.148    0.000  2.970  0.022 
 H7 #23     S1 #1       3.729   -0.039    0.086   -0.125    0.000  3.929  0.044 
 H7 #23     S2 #2       2.844    1.716    2.598   -0.881    0.000  4.159  0.038 
 H7 #23     O1 #3       2.460    0.564    1.030   -0.466    0.000  3.280  0.036 
 H7 #23     C6 #10      2.588    0.801    1.292   -0.491    0.000  3.633  0.027 
 H7 #23     C7 #11      4.054   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H8 #24     S1 #1       3.900   -0.044    0.049   -0.093    0.000  3.929  0.044 
 H8 #24     S2 #2       3.327    0.226    0.549   -0.323    0.000  4.159  0.038 
 H8 #24     N1 #4       3.405   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H8 #24     C3 #7       2.760    0.360    0.685   -0.325    0.000  3.633  0.027 
 H8 #24     H7 #23      2.501    0.044    0.175   -0.132    0.000  2.970  0.022 
 H9 #25     S1 #1       3.172    0.225    0.582   -0.357    0.000  3.929  0.044 
 H9 #25     S2 #2       4.076   -0.038    0.049   -0.087    0.000  4.159  0.038 
 H9 #25     N1 #4       2.729    0.347    0.682   -0.334    0.000  3.563  0.030 
 H9 #25     C3 #7       2.811    0.277    0.567   -0.289    0.000  3.633  0.027 
 H9 #25     H1 #17      2.509   -0.005    0.080   -0.085    0.000  2.792  0.021 
 H9 #25     H7 #23      3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #26    S2 #2       4.519   -0.031    0.013   -0.044    0.000  4.159  0.038 
 H10 #26    N1 #4       2.697    0.408    0.769   -0.360    0.000  3.563  0.030 
 H10 #26    C3 #7       3.483   -0.025    0.047   -0.072    0.000  3.633  0.027 
 H10 #26    C6 #10      3.788   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H10 #26    H1 #17      2.868   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H10 #26    H7 #23      2.472    0.058    0.201   -0.142    0.000  2.970  0.022 
 H11 #27    S1 #1       3.723   -0.039    0.088   -0.126   -4.897  3.929  0.044 
 H11 #27    N1 #4       2.696    0.412    0.774   -0.362  -13.244  3.563  0.030 
 H11 #27    C1 #5       3.787   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H11 #27    C6 #10      2.792    0.306    0.608   -0.302    7.148  3.633  0.027 
 H11 #27    C10 #14     3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H11 #27    C11 #15     3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H11 #27    C12 #16     3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H11 #27    H1 #17      2.094    0.329    0.601   -0.272    8.596  2.792  0.021 
 H11 #27    H2 #18      2.867   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H12 #28    C7 #11      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H12 #28    C11 #15     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #28    C12 #16     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H12 #28    H11 #27     2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H13 #29    C7 #11      3.887   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H13 #29    C8 #12      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H13 #29    C12 #16     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H13 #29    H12 #28     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H14 #30    C7 #11      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H14 #30    C8 #12      3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H14 #30    C9 #13      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H14 #30    H13 #29     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H15 #31    O1 #3       2.545    0.351    0.726   -0.375  -10.942  3.280  0.036 
 H15 #31    C6 #10      2.672    0.549    0.950   -0.401    7.463  3.633  0.027 
 H15 #31    C8 #12      3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H15 #31    C9 #13      3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H15 #31    C10 #14     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H15 #31    H14 #30     2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITSED10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N12 #1       55    C32 #2       57    N22 #3       55    O52 #4        6
 H52 #5       21    H22 #6       36    H32 #7        5    H112 #8      36
 H122 #9      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N12 #1      NCN+   C32 #2      CNN+   N22 #3      NCN+   O52 #4      -O- 
 H52 #5      HO     H22 #6      HNN+   H32 #7      HC     H112 #8     HNN+
 H122 #9     HNN+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N12 #1    -0.754    C32 #2     0.559    N22 #3    -0.537    O52 #4    -0.167
 H52 #5     0.400    H22 #6     0.450    H32 #7     0.150    H112 #8    0.450
 H122 #9    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N12 #1     0.500    C32 #2     0.000    N22 #3     0.500    O52 #4     0.000
 H52 #5     0.000    H22 #6     0.000    H32 #7     0.000    H112 #8    0.000
 H122 #9    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.49078
 
 Bond Stretching          0.10759
 Angle Bending            1.84545
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.12251
 Bond Torsion
     Rotatable Bonds     -1.18300
     Ring Bonds           0.00000
     Total Torsion       -1.18300
 Nonbonded
     vdW Repulsion        3.41596
     vdW Attraction      -2.07495
     Net vdW              1.34101
 Electrostatic           26.25723
 
     RMS gradient =  2.87E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N12 #1     C32 #2        55   57     0      1.314    1.319   -0.005     0.011     7.227
 N12 #1     H112 #8       55   36     0      1.014    1.014    0.000     0.000     6.744
 N12 #1     H122 #9       55   36     0      1.014    1.014    0.000     0.000     6.744
 C32 #2     N22 #3        57   55     0      1.319    1.319    0.000     0.000     7.227
 C32 #2     H32 #7        57    5     0      1.083    1.076    0.007     0.018     5.633
 N22 #3     O52 #4        55    6     0      1.391    1.381    0.010     0.033     4.772
 N22 #3     H22 #6        55   36     0      1.019    1.014    0.005     0.014     6.744
 O52 #4     H52 #5         6   21     0      0.979    0.972    0.007     0.031     7.794

      TOTAL BOND STRAIN ENERGY =     0.1076


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C32  N12 #1     H112  57   55   36    0     119.509    119.499      0.010      0.000      0.663
 C32  N12 #1     H122  57   55   36    0     121.883    119.499      2.384      0.081      0.663
 H112 N12 #1     H122  36   55   36    0     118.608    117.729      0.879      0.006      0.355
 N12  C32 #2     N22   55   57   55    0     124.618    126.476     -1.858      0.066      0.855
 N12  C32 #2     H32   55   57    5    0     117.903    116.747      1.156      0.020      0.674
 N22  C32 #2     H32   55   57    5    0     117.479    116.747      0.732      0.008      0.674
 C32  N22 #3     O52   57   55    6    0     116.622    112.958      3.664      0.404      1.408
 C32  N22 #3     H22   57   55   36    0     123.249    119.499      3.750      0.199      0.663
 O52  N22 #3     H22    6   55   36    0     120.129    114.000      6.129      0.657      0.833
 N22  O52 #4     H52   55    6   21    0     105.090    101.000      4.090      0.406      1.139

     TOTAL ANGLE STRAIN ENERGY =     1.8454


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C32  N12 #1     H112  57   55   36    0     119.509      0.010     -0.005      0.000      0.080
 H112 N12 #1     C32   36   55   57    0     119.509      0.010      0.000      0.000      0.093
 C32  N12 #1     H122  57   55   36    0     121.883      2.384     -0.005     -0.002      0.080
 H122 N12 #1     C32   36   55   57    0     121.883      2.384      0.000      0.000      0.093
 H112 N12 #1     H122  36   55   36    0     118.608      0.879      0.000      0.000      0.106
 H122 N12 #1     H112  36   55   36    0     118.608      0.879      0.000      0.000      0.106
 N12  C32 #2     N22   55   57   55    0     124.618     -1.858     -0.005      0.003      0.125
 N22  C32 #2     N12   55   57   55    0     124.618     -1.858      0.000      0.000      0.125
 N12  C32 #2     H32   55   57    5    0     117.903      1.156     -0.005     -0.006      0.420
 H32  C32 #2     N12    5   57   55    0     117.903      1.156      0.007      0.001      0.043
 N22  C32 #2     H32   55   57    5    0     117.479      0.732      0.000      0.000      0.420
 H32  C32 #2     N22    5   57   55    0     117.479      0.732      0.007      0.001      0.043
 C32  N22 #3     O52   57   55    6    0     116.622      3.664      0.000      0.001      0.300
 O52  N22 #3     C32    6   55   57    0     116.622      3.664      0.010      0.027      0.300
 C32  N22 #3     H22   57   55   36    0     123.249      3.750      0.000      0.000      0.080
 H22  N22 #3     C32   36   55   57    0     123.249      3.750      0.005      0.005      0.093
 O52  N22 #3     H22    6   55   36    0     120.129      6.129      0.010      0.046      0.300
 H22  N22 #3     O52   36   55    6    0     120.129      6.129      0.005      0.008      0.100
 N22  O52 #4     H52   55    6   21    0     105.090      4.090      0.010      0.031      0.300
 H52  O52 #4     N22   21    6   55    0     105.090      4.090      0.007      0.008      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1225


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C32  N12  H112 H122 #9       57 55 36 36         0.000       0.000      0.020
 C32  N12  H122 H112 #8       57 55 36 36         0.000       0.000      0.020
 H112 N12  H122 C32 #2        36 55 36 57         0.000       0.000      0.020
 N12  C32  N22  H32 #7        55 57 55  5         0.000       0.000      0.038
 N12  C32  H32  N22 #3        55 57  5 55         0.000       0.000      0.038
 N22  C32  H32  N12 #1        55 57  5 55         0.000       0.000      0.038
 C32  N22  O52  H22 #6        57 55  6 36         0.000       0.000      0.020
 C32  N22  H22  O52 #4        57 55 36  6         0.000       0.000      0.020
 O52  N22  H22  C32 #2         6 55 36 57         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N12  C32 #2     N22 #3     O52      55  57  55   6     0       0.004     0.000   0.000  10.000   0.000
 N12  C32 #2     N22 #3     H22      55  57  55  36     0     179.998     0.000   0.273   8.025   0.692
 C32  N22 #3     O52 #4     H52      57  55   6  21     0     179.999     0.000   0.000   3.600   0.000
 N22  C32 #2     N12 #1     H112     55  57  55  36     0      -0.002     0.965   0.273   8.025   0.692
 N22  C32 #2     N12 #1     H122     55  57  55  36     0    -180.000     0.000   0.273   8.025   0.692
 O52  N22 #3     C32 #2     H32       6  55  57   5     0    -179.999     0.000   0.000  10.000   0.000
 H52  O52 #4     N22 #3     H22      21   6  55  36     0       0.005     0.000   0.000   3.600   0.000
 H22  N22 #3     C32 #2     H32      36  55  57   5     0      -0.004    -1.074  -0.268   8.077  -0.806
 H32  C32 #2     N12 #1     H112      5  57  55  36     0    -179.999     0.000  -0.268   8.077  -0.806
 H32  C32 #2     N12 #1     H122      5  57  55  36     0       0.003    -1.074  -0.268   8.077  -0.806

   TOTAL TORSION STRAIN ENERGY =    -1.1830


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    26.415     1.341     3.416    -2.075    26.257    -1.183

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O52 #4     N12 #1      2.694    1.272    2.270   -0.999   11.433  3.621  0.074 
 H52 #5     C32 #2      3.086   -0.029    0.065   -0.094   17.753  3.252  0.033 
 H22 #6     N12 #1      3.261   -0.034    0.023   -0.057  -25.537  3.146  0.036 
 H22 #6     H52 #5      2.159    0.070    0.219   -0.150   20.298  2.614  0.022 
 H32 #7     O52 #4      3.290   -0.035    0.040   -0.076   -1.868  3.325  0.035 
 H32 #7     H22 #6      2.380    0.030    0.149   -0.119    6.917  2.792  0.021 
 H112 #8    N22 #3      2.572    0.144    0.411   -0.267  -22.974  3.146  0.036 
 H112 #8    O52 #4      2.369   -0.018    0.032   -0.049  -10.316  2.469  0.019 
 H122 #9    N22 #3      3.248   -0.035    0.024   -0.058  -18.264  3.146  0.036 
 H122 #9    H32 #7      2.359    0.039    0.166   -0.127    6.980  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIVCEP02

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N          13
      PI PAIR ON SP2-N          18
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  4 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    N1 #3        10    C1 #4         3
 C2 #5         1    C3 #6        22    C4 #7        22    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 N1A #13      10    C1B #14       3    C1A #15       3    C2A #16       1
 O1B #17       7    N1B #18      10    O1A #19       7    C3A #20      22
 H1A #21       5    H2A #22       5    C2B #23       1    O2A #24       6
 C4A #25      22    H3A #26       5    C3B #27      22    H1B #28       5
 H2B #29       5    H4A #30       5    H5A #31       5    O2B #32       6
 C4B #33      22    H3B #34       5    H4B #35       5    H5B #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       OR     N1 #3       NC=O   C1 #4       CONN
 C2 #5       CR     C3 #6       CR3R   C4 #7       CR3R   H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 N1A #13     NC=O   C1B #14     CONN   C1A #15     CONN   C2A #16     CR  
 O1B #17     O=CN   N1B #18     NC=O   O1A #19     O=CN   C3A #20     CR3R
 H1A #21     HC     H2A #22     HC     C2B #23     CR     O2A #24     OR  
 C4A #25     CR3R   H3A #26     HC     C3B #27     CR3R   H1B #28     HC  
 H2B #29     HC     H4A #30     HC     H5A #31     HC     O2B #32     OR  
 C4B #33     CR3R   H3B #34     HC     H4B #35     HC     H5B #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.296    N1 #3     -0.420    C1 #4      0.690
 C2 #5      0.395    C3 #6     -0.047    C4 #7     -0.052    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.100    H4 #11     0.100    H5 #12     0.100
 N1A #13   -0.420    C1B #14    0.690    C1A #15    0.690    C2A #16    0.395
 O1B #17   -0.570    N1B #18   -0.420    O1A #19   -0.570    C3A #20   -0.047
 H1A #21    0.000    H2A #22    0.000    C2B #23    0.395    O2A #24   -0.296
 C4A #25   -0.052    H3A #26    0.100    C3B #27   -0.047    H1B #28    0.000
 H2B #29    0.000    H4A #30    0.100    H5A #31    0.100    O2B #32   -0.296
 C4B #33   -0.052    H3B #34    0.100    H4B #35    0.100    H5B #36    0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 N1A #13    0.000    C1B #14    0.000    C1A #15    0.000    C2A #16    0.000
 O1B #17    0.000    N1B #18    0.000    O1A #19    0.000    C3A #20    0.000
 H1A #21    0.000    H2A #22    0.000    C2B #23    0.000    O2A #24    0.000
 C4A #25    0.000    H3A #26    0.000    C3B #27    0.000    H1B #28    0.000
 H2B #29    0.000    H4A #30    0.000    H5A #31    0.000    O2B #32    0.000
 C4B #33    0.000    H3B #34    0.000    H4B #35    0.000    H5B #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -182.12144
 
 Bond Stretching          1.60415
 Angle Bending            9.84254
 Out-of-Plane Bending     0.02648
 Stretch-Bend            -0.22525
 Bond Torsion
     Rotatable Bonds     -2.74339
     Ring Bonds           4.78456
     Total Torsion        2.04117
 Nonbonded
     vdW Repulsion       77.19132
     vdW Attraction     -46.43451
     Net vdW             30.75682
 Electrostatic         -226.16735
 
     RMS gradient =  2.71E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4          7    3     0      1.234    1.222    0.012     0.135    12.950
 O2 #2      C3 #6          6   22     0      1.434    1.433    0.001     0.000     4.556
 O2 #2      C4 #7          6   22     0      1.436    1.433    0.003     0.003     4.556
 N1 #3      C1 #4         10    3     0      1.377    1.369    0.008     0.028     5.829
 N1 #3      C2 #5         10    1     0      1.458    1.436    0.022     0.157     4.664
 N1 #3      C1B #14       10    3     0      1.378    1.369    0.009     0.033     5.829
 C1 #4      N1A #13        3   10     0      1.378    1.369    0.009     0.033     5.829
 C2 #5      C3 #6          1   22     0      1.504    1.482    0.022     0.139     4.286
 C2 #5      H1 #8          1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #5      H2 #9          1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #6      C4 #7         22   22     0      1.510    1.499    0.011     0.032     3.969
 C3 #6      H3 #10        22    5     0      1.083    1.082    0.001     0.000     5.191
 C4 #7      H4 #11        22    5     0      1.083    1.082    0.001     0.001     5.191
 C4 #7      H5 #12        22    5     0      1.082    1.082    0.000     0.000     5.191
 N1A #13    C1A #15       10    3     0      1.377    1.369    0.008     0.028     5.829
 N1A #13    C2A #16       10    1     0      1.458    1.436    0.022     0.157     4.664
 C1B #14    O1B #17        3    7     0      1.234    1.222    0.012     0.135    12.950
 C1B #14    N1B #18        3   10     0      1.377    1.369    0.008     0.028     5.829
 C1A #15    N1B #18        3   10     0      1.378    1.369    0.009     0.033     5.829
 C1A #15    O1A #19        3    7     0      1.234    1.222    0.012     0.137    12.950
 C2A #16    C3A #20        1   22     0      1.504    1.482    0.022     0.139     4.286
 C2A #16    H1A #21        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2A #16    H2A #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 N1B #18    C2B #23       10    1     0      1.458    1.436    0.022     0.157     4.664
 C3A #20    O2A #24       22    6     0      1.434    1.433    0.001     0.000     4.556
 C3A #20    C4A #25       22   22     0      1.510    1.499    0.011     0.032     3.969
 C3A #20    H3A #26       22    5     0      1.083    1.082    0.001     0.000     5.191
 C2B #23    C3B #27        1   22     0      1.504    1.482    0.022     0.139     4.286
 C2B #23    H1B #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2B #23    H2B #29        1    5     0      1.096    1.093    0.003     0.003     4.766
 O2A #24    C4A #25        6   22     0      1.436    1.433    0.003     0.003     4.556
 C4A #25    H4A #30       22    5     0      1.083    1.082    0.001     0.001     5.191
 C4A #25    H5A #31       22    5     0      1.082    1.082    0.000     0.000     5.191
 C3B #27    O2B #32       22    6     0      1.434    1.433    0.001     0.000     4.556
 C3B #27    C4B #33       22   22     0      1.510    1.499    0.011     0.032     3.969
 C3B #27    H3B #34       22    5     0      1.083    1.082    0.001     0.000     5.191
 O2B #32    C4B #33        6   22     0      1.436    1.433    0.003     0.003     4.556
 C4B #33    H4B #35       22    5     0      1.083    1.082    0.001     0.001     5.191
 C4B #33    H5B #36       22    5     0      1.082    1.082    0.000     0.000     5.191

      TOTAL BOND STRAIN ENERGY =     1.6041


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   O2 #2      C4    22    6   22    3      63.473     58.680      4.793      0.118      0.242
 C1   N1 #3      C2     3   10    1    0     118.404    119.600     -1.196      0.026      0.821
 C1   N1 #3      C1B    3   10    3    0     123.566    120.274      3.292      0.165      0.709
 C2   N1 #3      C1B    1   10    3    0     118.026    119.600     -1.574      0.045      0.821
 O1   C1 #4      N1     7    3   10    0     121.622    127.152     -5.530      0.631      0.907
 O1   C1 #4      N1A    7    3   10    0     121.981    127.152     -5.171      0.551      0.907
 N1   C1 #4      N1A   10    3   10    0     116.384    114.923      1.461      0.075      1.612
 N1   C2 #5      C3    10    1   22    0     113.824    109.262      4.562      0.500      1.132
 N1   C2 #5      H1    10    1    5    0     109.119    107.646      1.473      0.035      0.740
 N1   C2 #5      H2    10    1    5    0     110.249    107.646      2.603      0.108      0.740
 C3   C2 #5      H1    22    1    5    0     108.453    110.380     -1.927      0.051      0.618
 C3   C2 #5      H2    22    1    5    0     108.644    110.380     -1.736      0.041      0.618
 H1   C2 #5      H2     5    1    5    0     106.264    108.836     -2.572      0.076      0.516
 O2   C3 #6      C2     6   22    1    0     116.797    113.545      3.252      0.267      1.179
 O2   C3 #6      C4     6   22   22    3      58.337     60.711     -2.374      0.026      0.205
 O2   C3 #6      H3     6   22    5    0     118.115    117.836      0.279      0.001      0.683
 C2   C3 #6      C4     1   22   22    0     123.230    118.246      4.984      0.458      0.871
 C2   C3 #6      H3     1   22    5    0     112.310    111.788      0.522      0.004      0.604
 C4   C3 #6      H3    22   22    5    0     117.863    117.875     -0.012      0.000      0.583
 O2   C4 #7      C3     6   22   22    3      58.190     60.711     -2.521      0.029      0.205
 O2   C4 #7      H4     6   22    5    0     117.304    117.836     -0.532      0.004      0.683
 O2   C4 #7      H5     6   22    5    0     117.784    117.836     -0.052      0.000      0.683
 C3   C4 #7      H4    22   22    5    0     118.324    117.875      0.449      0.003      0.583
 C3   C4 #7      H5    22   22    5    0     120.104    117.875      2.229      0.063      0.583
 H4   C4 #7      H5     5   22    5    0     114.016    114.938     -0.922      0.005      0.242
 C1   N1A #13    C1A    3   10    3    0     123.565    120.274      3.291      0.164      0.709
 C1   N1A #13    C2A    3   10    1    0     118.021    119.600     -1.579      0.045      0.821
 C1A  N1A #13    C2A    3   10    1    0     118.410    119.600     -1.190      0.026      0.821
 N1   C1B #14    O1B   10    3    7    0     121.978    127.152     -5.174      0.552      0.907
 N1   C1B #14    N1B   10    3   10    0     116.388    114.923      1.465      0.075      1.612
 O1B  C1B #14    N1B    7    3   10    0     121.621    127.152     -5.531      0.632      0.907
 N1A  C1A #15    N1B   10    3   10    0     116.392    114.923      1.469      0.076      1.612
 N1A  C1A #15    O1A   10    3    7    0     121.619    127.152     -5.533      0.632      0.907
 N1B  C1A #15    O1A   10    3    7    0     121.976    127.152     -5.176      0.552      0.907
 N1A  C2A #16    C3A   10    1   22    0     113.823    109.262      4.561      0.500      1.132
 N1A  C2A #16    H1A   10    1    5    0     109.126    107.646      1.480      0.035      0.740
 N1A  C2A #16    H2A   10    1    5    0     110.246    107.646      2.600      0.108      0.740
 C3A  C2A #16    H1A   22    1    5    0     108.453    110.380     -1.927      0.051      0.618
 C3A  C2A #16    H2A   22    1    5    0     108.642    110.380     -1.738      0.041      0.618
 H1A  C2A #16    H2A    5    1    5    0     106.262    108.836     -2.574      0.076      0.516
 C1B  N1B #18    C1A    3   10    3    0     123.560    120.274      3.286      0.164      0.709
 C1B  N1B #18    C2B    3   10    1    0     118.406    119.600     -1.194      0.026      0.821
 C1A  N1B #18    C2B    3   10    1    0     118.030    119.600     -1.570      0.045      0.821
 C2A  C3A #20    O2A    1   22    6    0     116.796    113.545      3.251      0.267      1.179
 C2A  C3A #20    C4A    1   22   22    0     123.229    118.246      4.983      0.458      0.871
 C2A  C3A #20    H3A    1   22    5    0     112.310    111.788      0.522      0.004      0.604
 O2A  C3A #20    C4A    6   22   22    3      58.334     60.711     -2.377      0.026      0.205
 O2A  C3A #20    H3A    6   22    5    0     118.117    117.836      0.281      0.001      0.683
 C4A  C3A #20    H3A   22   22    5    0     117.864    117.875     -0.011      0.000      0.583
 N1B  C2B #23    C3B   10    1   22    0     113.825    109.262      4.563      0.500      1.132
 N1B  C2B #23    H1B   10    1    5    0     109.119    107.646      1.473      0.035      0.740
 N1B  C2B #23    H2B   10    1    5    0     110.245    107.646      2.599      0.108      0.740
 C3B  C2B #23    H1B   22    1    5    0     108.454    110.380     -1.926      0.051      0.618
 C3B  C2B #23    H2B   22    1    5    0     108.645    110.380     -1.735      0.041      0.618
 H1B  C2B #23    H2B    5    1    5    0     106.264    108.836     -2.572      0.076      0.516
 C3A  O2A #24    C4A   22    6   22    3      63.478     58.680      4.798      0.118      0.242
 C3A  C4A #25    O2A   22   22    6    3      58.189     60.711     -2.522      0.029      0.205
 C3A  C4A #25    H4A   22   22    5    0     118.320    117.875      0.445      0.003      0.583
 C3A  C4A #25    H5A   22   22    5    0     120.103    117.875      2.228      0.062      0.583
 O2A  C4A #25    H4A    6   22    5    0     117.304    117.836     -0.532      0.004      0.683
 O2A  C4A #25    H5A    6   22    5    0     117.788    117.836     -0.048      0.000      0.683
 H4A  C4A #25    H5A    5   22    5    0     114.017    114.938     -0.921      0.005      0.242
 C2B  C3B #27    O2B    1   22    6    0     116.796    113.545      3.251      0.267      1.179
 C2B  C3B #27    C4B    1   22   22    0     123.227    118.246      4.981      0.457      0.871
 C2B  C3B #27    H3B    1   22    5    0     112.312    111.788      0.524      0.004      0.604
 O2B  C3B #27    C4B    6   22   22    3      58.334     60.711     -2.377      0.026      0.205
 O2B  C3B #27    H3B    6   22    5    0     118.113    117.836      0.277      0.001      0.683
 C4B  C3B #27    H3B   22   22    5    0     117.866    117.875     -0.009      0.000      0.583
 C3B  O2B #32    C4B   22    6   22    3      63.476     58.680      4.796      0.118      0.242
 C3B  C4B #33    O2B   22   22    6    3      58.191     60.711     -2.520      0.029      0.205
 C3B  C4B #33    H4B   22   22    5    0     118.318    117.875      0.443      0.003      0.583
 C3B  C4B #33    H5B   22   22    5    0     120.107    117.875      2.232      0.063      0.583
 O2B  C4B #33    H4B    6   22    5    0     117.302    117.836     -0.534      0.004      0.683
 O2B  C4B #33    H5B    6   22    5    0     117.792    117.836     -0.044      0.000      0.683
 H4B  C4B #33    H5B    5   22    5    0     114.014    114.938     -0.924      0.005      0.242

     TOTAL ANGLE STRAIN ENERGY =     9.8425


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   O2 #2      C4    22    6   22    5      63.473      4.793      0.001      0.003      0.300
 C4   O2 #2      C3    22    6   22    5      63.473      4.793      0.003      0.011      0.300
 C1   N1 #3      C2     3   10    1    0     118.404     -1.196      0.008     -0.008      0.340
 C2   N1 #3      C1     1   10    3    0     118.404     -1.196      0.022      0.001     -0.021
 C1   N1 #3      C1B    3   10    3    0     123.566      3.292      0.008     -0.015     -0.219
 C1B  N1 #3      C1     3   10    3    0     123.566      3.292      0.009     -0.016     -0.219
 C2   N1 #3      C1B    1   10    3    0     118.026     -1.574      0.022      0.002     -0.021
 C1B  N1 #3      C2     3   10    1    0     118.026     -1.574      0.009     -0.012      0.340
 O1   C1 #4      N1     7    3   10    0     121.622     -5.530      0.012     -0.130      0.771
 N1   C1 #4      O1    10    3    7    0     121.622     -5.530      0.008     -0.041      0.353
 O1   C1 #4      N1A    7    3   10    0     121.981     -5.171      0.012     -0.122      0.771
 N1A  C1 #4      O1    10    3    7    0     121.981     -5.171      0.009     -0.041      0.353
 N1   C1 #4      N1A   10    3   10    0     116.384      1.461      0.008      0.032      1.050
 N1A  C1 #4      N1    10    3   10    0     116.384      1.461      0.009      0.035      1.050
 N1   C2 #5      C3    10    1   22    0     113.824      4.562      0.022      0.076      0.300
 C3   C2 #5      N1    22    1   10    0     113.824      4.562      0.022      0.074      0.300
 N1   C2 #5      H1    10    1    5    0     109.119      1.473      0.022      0.021      0.261
 H1   C2 #5      N1     5    1   10    0     109.119      1.473      0.003      0.001      0.043
 N1   C2 #5      H2    10    1    5    0     110.249      2.603      0.022      0.038      0.261
 H2   C2 #5      N1     5    1   10    0     110.249      2.603      0.003      0.001      0.043
 C3   C2 #5      H1    22    1    5    0     108.453     -1.927      0.022     -0.028      0.267
 H1   C2 #5      C3     5    1   22    0     108.453     -1.927      0.003     -0.001      0.055
 C3   C2 #5      H2    22    1    5    0     108.644     -1.736      0.022     -0.025      0.267
 H2   C2 #5      C3     5    1   22    0     108.644     -1.736      0.003     -0.001      0.055
 H1   C2 #5      H2     5    1    5    0     106.264     -2.572      0.003     -0.003      0.115
 H2   C2 #5      H1     5    1    5    0     106.264     -2.572      0.003     -0.002      0.115
 O2   C3 #6      C2     6   22    1    0     116.797      3.252      0.001      0.002      0.300
 C2   C3 #6      O2     1   22    6    0     116.797      3.252      0.022      0.053      0.300
 O2   C3 #6      C4     6   22   22    5      58.337     -2.374      0.001     -0.001      0.300
 C4   C3 #6      O2    22   22    6    5      58.337     -2.374      0.011     -0.019      0.300
 O2   C3 #6      H3     6   22    5    0     118.115      0.279      0.001      0.000      0.300
 H3   C3 #6      O2     5   22    6    0     118.115      0.279      0.001      0.000      0.100
 C2   C3 #6      C4     1   22   22    0     123.230      4.984      0.022      0.054      0.199
 C4   C3 #6      C2    22   22    1    0     123.230      4.984      0.011      0.005      0.039
 C2   C3 #6      H3     1   22    5    0     112.310      0.522      0.022      0.002      0.067
 H3   C3 #6      C2     5   22    1    0     112.310      0.522      0.001      0.000      0.174
 C4   C3 #6      H3    22   22    5    0     117.863     -0.012      0.011      0.000      0.108
 H3   C3 #6      C4     5   22   22    0     117.863     -0.012      0.001      0.000      0.181
 O2   C4 #7      C3     6   22   22    5      58.190     -2.521      0.003     -0.006      0.300
 C3   C4 #7      O2    22   22    6    5      58.190     -2.521      0.011     -0.020      0.300
 O2   C4 #7      H4     6   22    5    0     117.304     -0.532      0.003     -0.001      0.300
 H4   C4 #7      O2     5   22    6    0     117.304     -0.532      0.001      0.000      0.100
 O2   C4 #7      H5     6   22    5    0     117.784     -0.052      0.003      0.000      0.300
 H5   C4 #7      O2     5   22    6    0     117.784     -0.052      0.000      0.000      0.100
 C3   C4 #7      H4    22   22    5    0     118.324      0.449      0.011      0.001      0.108
 H4   C4 #7      C3     5   22   22    0     118.324      0.449      0.001      0.000      0.181
 C3   C4 #7      H5    22   22    5    0     120.104      2.229      0.011      0.006      0.108
 H5   C4 #7      C3     5   22   22    0     120.104      2.229      0.000      0.000      0.181
 H4   C4 #7      H5     5   22    5    0     114.016     -0.922      0.001     -0.001      0.254
 H5   C4 #7      H4     5   22    5    0     114.016     -0.922      0.000      0.000      0.254
 C1   N1A #13    C1A    3   10    3    0     123.565      3.291      0.009     -0.016     -0.219
 C1A  N1A #13    C1     3   10    3    0     123.565      3.291      0.008     -0.015     -0.219
 C1   N1A #13    C2A    3   10    1    0     118.021     -1.579      0.009     -0.012      0.340
 C2A  N1A #13    C1     1   10    3    0     118.021     -1.579      0.022      0.002     -0.021
 C1A  N1A #13    C2A    3   10    1    0     118.410     -1.190      0.008     -0.008      0.340
 C2A  N1A #13    C1A    1   10    3    0     118.410     -1.190      0.022      0.001     -0.021
 N1   C1B #14    O1B   10    3    7    0     121.978     -5.174      0.009     -0.041      0.353
 O1B  C1B #14    N1     7    3   10    0     121.978     -5.174      0.012     -0.122      0.771
 N1   C1B #14    N1B   10    3   10    0     116.388      1.465      0.009      0.035      1.050
 N1B  C1B #14    N1    10    3   10    0     116.388      1.465      0.008      0.032      1.050
 O1B  C1B #14    N1B    7    3   10    0     121.621     -5.531      0.012     -0.131      0.771
 N1B  C1B #14    O1B   10    3    7    0     121.621     -5.531      0.008     -0.041      0.353
 N1A  C1A #15    N1B   10    3   10    0     116.392      1.469      0.008      0.032      1.050
 N1B  C1A #15    N1A   10    3   10    0     116.392      1.469      0.009      0.035      1.050
 N1A  C1A #15    O1A   10    3    7    0     121.619     -5.533      0.008     -0.040      0.353
 O1A  C1A #15    N1A    7    3   10    0     121.619     -5.533      0.012     -0.131      0.771
 N1B  C1A #15    O1A   10    3    7    0     121.976     -5.176      0.009     -0.041      0.353
 O1A  C1A #15    N1B    7    3   10    0     121.976     -5.176      0.012     -0.123      0.771
 N1A  C2A #16    C3A   10    1   22    0     113.823      4.561      0.022      0.076      0.300
 C3A  C2A #16    N1A   22    1   10    0     113.823      4.561      0.022      0.074      0.300
 N1A  C2A #16    H1A   10    1    5    0     109.126      1.480      0.022      0.021      0.261
 H1A  C2A #16    N1A    5    1   10    0     109.126      1.480      0.003      0.001      0.043
 N1A  C2A #16    H2A   10    1    5    0     110.246      2.600      0.022      0.038      0.261
 H2A  C2A #16    N1A    5    1   10    0     110.246      2.600      0.003      0.001      0.043
 C3A  C2A #16    H1A   22    1    5    0     108.453     -1.927      0.022     -0.028      0.267
 H1A  C2A #16    C3A    5    1   22    0     108.453     -1.927      0.003     -0.001      0.055
 C3A  C2A #16    H2A   22    1    5    0     108.642     -1.738      0.022     -0.025      0.267
 H2A  C2A #16    C3A    5    1   22    0     108.642     -1.738      0.003     -0.001      0.055
 H1A  C2A #16    H2A    5    1    5    0     106.262     -2.574      0.003     -0.002      0.115
 H2A  C2A #16    H1A    5    1    5    0     106.262     -2.574      0.003     -0.002      0.115
 C1B  N1B #18    C1A    3   10    3    0     123.560      3.286      0.008     -0.015     -0.219
 C1A  N1B #18    C1B    3   10    3    0     123.560      3.286      0.009     -0.016     -0.219
 C1B  N1B #18    C2B    3   10    1    0     118.406     -1.194      0.008     -0.008      0.340
 C2B  N1B #18    C1B    1   10    3    0     118.406     -1.194      0.022      0.001     -0.021
 C1A  N1B #18    C2B    3   10    1    0     118.030     -1.570      0.009     -0.012      0.340
 C2B  N1B #18    C1A    1   10    3    0     118.030     -1.570      0.022      0.002     -0.021
 C2A  C3A #20    O2A    1   22    6    0     116.796      3.251      0.022      0.053      0.300
 O2A  C3A #20    C2A    6   22    1    0     116.796      3.251      0.001      0.002      0.300
 C2A  C3A #20    C4A    1   22   22    0     123.229      4.983      0.022      0.054      0.199
 C4A  C3A #20    C2A   22   22    1    0     123.229      4.983      0.011      0.005      0.039
 C2A  C3A #20    H3A    1   22    5    0     112.310      0.522      0.022      0.002      0.067
 H3A  C3A #20    C2A    5   22    1    0     112.310      0.522      0.001      0.000      0.174
 O2A  C3A #20    C4A    6   22   22    5      58.334     -2.377      0.001     -0.001      0.300
 C4A  C3A #20    O2A   22   22    6    5      58.334     -2.377      0.011     -0.019      0.300
 O2A  C3A #20    H3A    6   22    5    0     118.117      0.281      0.001      0.000      0.300
 H3A  C3A #20    O2A    5   22    6    0     118.117      0.281      0.001      0.000      0.100
 C4A  C3A #20    H3A   22   22    5    0     117.864     -0.011      0.011      0.000      0.108
 H3A  C3A #20    C4A    5   22   22    0     117.864     -0.011      0.001      0.000      0.181
 N1B  C2B #23    C3B   10    1   22    0     113.825      4.563      0.022      0.076      0.300
 C3B  C2B #23    N1B   22    1   10    0     113.825      4.563      0.022      0.074      0.300
 N1B  C2B #23    H1B   10    1    5    0     109.119      1.473      0.022      0.021      0.261
 H1B  C2B #23    N1B    5    1   10    0     109.119      1.473      0.003      0.001      0.043
 N1B  C2B #23    H2B   10    1    5    0     110.245      2.599      0.022      0.038      0.261
 H2B  C2B #23    N1B    5    1   10    0     110.245      2.599      0.003      0.001      0.043
 C3B  C2B #23    H1B   22    1    5    0     108.454     -1.926      0.022     -0.028      0.267
 H1B  C2B #23    C3B    5    1   22    0     108.454     -1.926      0.003     -0.001      0.055
 C3B  C2B #23    H2B   22    1    5    0     108.645     -1.735      0.022     -0.025      0.267
 H2B  C2B #23    C3B    5    1   22    0     108.645     -1.735      0.003     -0.001      0.055
 H1B  C2B #23    H2B    5    1    5    0     106.264     -2.572      0.003     -0.002      0.115
 H2B  C2B #23    H1B    5    1    5    0     106.264     -2.572      0.003     -0.002      0.115
 C3A  O2A #24    C4A   22    6   22    5      63.478      4.798      0.001      0.003      0.300
 C4A  O2A #24    C3A   22    6   22    5      63.478      4.798      0.003      0.011      0.300
 C3A  C4A #25    O2A   22   22    6    5      58.189     -2.522      0.011     -0.020      0.300
 O2A  C4A #25    C3A    6   22   22    5      58.189     -2.522      0.003     -0.006      0.300
 C3A  C4A #25    H4A   22   22    5    0     118.320      0.445      0.011      0.001      0.108
 H4A  C4A #25    C3A    5   22   22    0     118.320      0.445      0.001      0.000      0.181
 C3A  C4A #25    H5A   22   22    5    0     120.103      2.228      0.011      0.006      0.108
 H5A  C4A #25    C3A    5   22   22    0     120.103      2.228      0.000      0.000      0.181
 O2A  C4A #25    H4A    6   22    5    0     117.304     -0.532      0.003     -0.001      0.300
 H4A  C4A #25    O2A    5   22    6    0     117.304     -0.532      0.001      0.000      0.100
 O2A  C4A #25    H5A    6   22    5    0     117.788     -0.048      0.003      0.000      0.300
 H5A  C4A #25    O2A    5   22    6    0     117.788     -0.048      0.000      0.000      0.100
 H4A  C4A #25    H5A    5   22    5    0     114.017     -0.921      0.001     -0.001      0.254
 H5A  C4A #25    H4A    5   22    5    0     114.017     -0.921      0.000      0.000      0.254
 C2B  C3B #27    O2B    1   22    6    0     116.796      3.251      0.022      0.053      0.300
 O2B  C3B #27    C2B    6   22    1    0     116.796      3.251      0.001      0.002      0.300
 C2B  C3B #27    C4B    1   22   22    0     123.227      4.981      0.022      0.054      0.199
 C4B  C3B #27    C2B   22   22    1    0     123.227      4.981      0.011      0.005      0.039
 C2B  C3B #27    H3B    1   22    5    0     112.312      0.524      0.022      0.002      0.067
 H3B  C3B #27    C2B    5   22    1    0     112.312      0.524      0.001      0.000      0.174
 O2B  C3B #27    C4B    6   22   22    5      58.334     -2.377      0.001     -0.001      0.300
 C4B  C3B #27    O2B   22   22    6    5      58.334     -2.377      0.011     -0.019      0.300
 O2B  C3B #27    H3B    6   22    5    0     118.113      0.277      0.001      0.000      0.300
 H3B  C3B #27    O2B    5   22    6    0     118.113      0.277      0.001      0.000      0.100
 C4B  C3B #27    H3B   22   22    5    0     117.866     -0.009      0.011      0.000      0.108
 H3B  C3B #27    C4B    5   22   22    0     117.866     -0.009      0.001      0.000      0.181
 C3B  O2B #32    C4B   22    6   22    5      63.476      4.796      0.001      0.003      0.300
 C4B  O2B #32    C3B   22    6   22    5      63.476      4.796      0.003      0.011      0.300
 C3B  C4B #33    O2B   22   22    6    5      58.191     -2.520      0.011     -0.020      0.300
 O2B  C4B #33    C3B    6   22   22    5      58.191     -2.520      0.003     -0.006      0.300
 C3B  C4B #33    H4B   22   22    5    0     118.318      0.443      0.011      0.001      0.108
 H4B  C4B #33    C3B    5   22   22    0     118.318      0.443      0.001      0.000      0.181
 C3B  C4B #33    H5B   22   22    5    0     120.107      2.232      0.011      0.006      0.108
 H5B  C4B #33    C3B    5   22   22    0     120.107      2.232      0.000      0.000      0.181
 O2B  C4B #33    H4B    6   22    5    0     117.302     -0.534      0.003     -0.001      0.300
 H4B  C4B #33    O2B    5   22    6    0     117.302     -0.534      0.001      0.000      0.100
 O2B  C4B #33    H5B    6   22    5    0     117.792     -0.044      0.003      0.000      0.300
 H5B  C4B #33    O2B    5   22    6    0     117.792     -0.044      0.000      0.000      0.100
 H4B  C4B #33    H5B    5   22    5    0     114.014     -0.924      0.001     -0.001      0.254
 H5B  C4B #33    H4B    5   22    5    0     114.014     -0.924      0.000      0.000      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2253


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C1B #14        3 10  1  3        -0.585       0.000     -0.020
 C1   N1   C1B  C2 #5          3 10  3  1         0.618       0.000     -0.020
 C2   N1   C1B  C1 #4          1 10  3  3        -0.583       0.000     -0.020
 O1   C1   N1   N1A #13        7  3 10 10         1.133       0.003      0.113
 O1   C1   N1A  N1 #3          7  3 10 10        -1.138       0.003      0.113
 N1   C1   N1A  O1 #1         10  3 10  7         1.077       0.003      0.113
 C1   N1A  C1A  C2A #16        3 10  3  1        -0.612       0.000     -0.020
 C1   N1A  C2A  C1A #15        3 10  1  3         0.577       0.000     -0.020
 C1A  N1A  C2A  C1 #4          3 10  1  3        -0.579       0.000     -0.020
 N1   C1B  O1B  N1B #18       10  3  7 10         1.142       0.003      0.113
 N1   C1B  N1B  O1B #17       10  3 10  7        -1.081       0.003      0.113
 O1B  C1B  N1B  N1 #3          7  3 10 10         1.137       0.003      0.113
 N1A  C1A  N1B  O1A #19       10  3 10  7         1.079       0.003      0.113
 N1A  C1A  O1A  N1B #18       10  3  7 10        -1.135       0.003      0.113
 N1B  C1A  O1A  N1A #13       10  3  7 10         1.139       0.003      0.113
 C1B  N1B  C1A  C2B #23        3 10  3  1         0.618       0.000     -0.020
 C1B  N1B  C2B  C1A #15        3 10  1  3        -0.586       0.000     -0.020
 C1A  N1B  C2B  C1B #14        3 10  1  3         0.584       0.000     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0265


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      N1 #3      C2        7   3  10   1     0       5.052    -0.414  -0.319   6.294  -0.147
 O1   C1 #4      N1 #3      C1B       7   3  10   3     0    -175.651    -0.004   0.776  -0.585  -0.145
 O1   C1 #4      N1A #13    C1A       7   3  10   3     0     175.643    -0.004   0.776  -0.585  -0.145
 O1   C1 #4      N1A #13    C2A       7   3  10   1     0      -5.050    -0.414  -0.319   6.294  -0.147
 O2   C3 #6      C2 #5      N1        6  22   1  10     0      21.234     0.170   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H1        6  22   1   5     0    -100.419     0.179   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H2        6  22   1   5     0     144.482     0.152   0.000   0.000   0.236
 O2   C3 #6      C4 #7      H4        6  22  22   5     0     106.194     0.206   0.000   0.000   0.236
 O2   C3 #6      C4 #7      H5        6  22  22   5     0    -105.929     0.205   0.000   0.000   0.236
 O2   C4 #7      C3 #6      C2        6  22  22   1     0     103.249     0.193   0.000   0.000   0.236
 O2   C4 #7      C3 #6      H3        6  22  22   5     0    -107.472     0.212   0.000   0.000   0.236
 N1   C1 #4      N1A #13    C1A      10   3  10   3     0      -3.087     0.017   0.000   6.000   0.000
 N1   C1 #4      N1A #13    C2A      10   3  10   1     0     176.220     0.026   0.000   6.000   0.000
 N1   C2 #5      C3 #6      C4       10   1  22  22     0     -46.917     0.027   0.000   0.000   0.236
 N1   C2 #5      C3 #6      H3       10   1  22   5     0     162.304     0.047   0.000   0.000   0.236
 N1   C1B #14    N1B #18    C1A      10   3  10   3     0       3.081     0.017   0.000   6.000   0.000
 N1   C1B #14    N1B #18    C2B      10   3  10   1     0    -176.216     0.026   0.000   6.000   0.000
 C1   N1 #3      C2 #5      C3        3  10   1  22     0      93.180     0.583   0.000   0.000   1.000
 C1   N1 #3      C2 #5      H1        3  10   1   5     0    -145.537     0.265  -2.099   1.363   0.021
 C1   N1 #3      C2 #5      H2        3  10   1   5     0     -29.189    -1.631  -2.099   1.363   0.021
 C1   N1 #3      C1B #14    O1B       3  10   3   7     0     175.643    -0.004   0.776  -0.585  -0.145
 C1   N1 #3      C1B #14    N1B       3  10   3  10     0      -3.083     0.017   0.000   6.000   0.000
 C1   N1A #13    C1A #15    N1B       3  10   3  10     0       3.086     0.017   0.000   6.000   0.000
 C1   N1A #13    C1A #15    O1A       3  10   3   7     0    -175.647    -0.004   0.776  -0.585  -0.145
 C1   N1A #13    C2A #16    C3A       3  10   1  22     0     -86.164     0.400   0.000   0.000   1.000
 C1   N1A #13    C2A #16    H1A       3  10   1   5     0      35.124    -1.449  -2.099   1.363   0.021
 C1   N1A #13    C2A #16    H2A       3  10   1   5     0     151.472     0.193  -2.099   1.363   0.021
 C2   N1 #3      C1 #4      N1A       1  10   3  10     0    -176.213     0.026   0.000   6.000   0.000
 C2   N1 #3      C1B #14    O1B       1  10   3   7     0      -5.057    -0.414  -0.319   6.294  -0.147
 C2   N1 #3      C1B #14    N1B       1  10   3  10     0     176.217     0.026   0.000   6.000   0.000
 C2   C3 #6      O2 #2      C4        1  22   6  22     0    -114.193     0.212   0.000   0.000   0.217
 C2   C3 #6      C4 #7      H4        1  22  22   5     0    -150.557     0.115   0.000   0.000   0.236
 C2   C3 #6      C4 #7      H5        1  22  22   5     0      -2.680     0.235   0.000   0.000   0.236
 C3   O2 #2      C4 #7      H4       22   6  22   5     0    -107.946     0.196   0.000   0.000   0.217
 C3   O2 #2      C4 #7      H5       22   6  22   5     0     109.896     0.202   0.000   0.000   0.217
 C3   C2 #5      N1 #3      C1B      22   1  10   3     0     -86.157     0.400   0.000   0.000   1.000
 C4   O2 #2      C3 #6      H3       22   6  22   5     0     107.040     0.193   0.000   0.000   0.217
 C4   C3 #6      C2 #5      H1       22  22   1   5     0    -168.570     0.021   0.000   0.000   0.236
 C4   C3 #6      C2 #5      H2       22  22   1   5     0      76.331     0.041   0.000   0.000   0.236
 H1   C2 #5      N1 #3      C1B       5   1  10   3     0      35.126    -1.449  -2.099   1.363   0.021
 H1   C2 #5      C3 #6      H3        5   1  22   5     0      40.651     0.056   0.000   0.000   0.236
 H2   C2 #5      N1 #3      C1B       5   1  10   3     0     151.474     0.193  -2.099   1.363   0.021
 H2   C2 #5      C3 #6      H3        5   1  22   5     0     -74.448     0.032   0.000   0.000   0.236
 H3   C3 #6      C4 #7      H4        5  22  22   5     0      -1.278     0.236   0.000   0.000   0.236
 H3   C3 #6      C4 #7      H5        5  22  22   5     0     146.599     0.139   0.000   0.000   0.236
 N1A  C1 #4      N1 #3      C1B      10   3  10   3     0       3.084     0.017   0.000   6.000   0.000
 N1A  C1A #15    N1B #18    C1B      10   3  10   3     0      -3.084     0.017   0.000   6.000   0.000
 N1A  C1A #15    N1B #18    C2B      10   3  10   1     0     176.216     0.026   0.000   6.000   0.000
 N1A  C2A #16    C3A #20    O2A      10   1  22   6     0      21.237     0.170   0.000   0.000   0.236
 N1A  C2A #16    C3A #20    C4A      10   1  22  22     0     -46.910     0.027   0.000   0.000   0.236
 N1A  C2A #16    C3A #20    H3A      10   1  22   5     0     162.307     0.047   0.000   0.000   0.236
 C1B  N1B #18    C1A #15    O1A       3  10   3   7     0     175.644    -0.004   0.776  -0.585  -0.145
 C1B  N1B #18    C2B #23    C3B       3  10   1  22     0      93.179     0.583   0.000   0.000   1.000
 C1B  N1B #18    C2B #23    H1B       3  10   1   5     0    -145.535     0.265  -2.099   1.363   0.021
 C1B  N1B #18    C2B #23    H2B       3  10   1   5     0     -29.189    -1.631  -2.099   1.363   0.021
 C1A  N1A #13    C2A #16    C3A       3  10   1  22     0      93.180     0.583   0.000   0.000   1.000
 C1A  N1A #13    C2A #16    H1A       3  10   1   5     0    -145.532     0.265  -2.099   1.363   0.021
 C1A  N1A #13    C2A #16    H2A       3  10   1   5     0     -29.184    -1.631  -2.099   1.363   0.021
 C1A  N1B #18    C1B #14    O1B       3  10   3   7     0    -175.649    -0.004   0.776  -0.585  -0.145
 C1A  N1B #18    C2B #23    C3B       3  10   1  22     0     -86.158     0.400   0.000   0.000   1.000
 C1A  N1B #18    C2B #23    H1B       3  10   1   5     0      35.129    -1.449  -2.099   1.363   0.021
 C1A  N1B #18    C2B #23    H2B       3  10   1   5     0     151.474     0.193  -2.099   1.363   0.021
 C2A  N1A #13    C1A #15    N1B       1  10   3  10     0    -176.218     0.026   0.000   6.000   0.000
 C2A  N1A #13    C1A #15    O1A       1  10   3   7     0       5.049    -0.414  -0.319   6.294  -0.147
 C2A  C3A #20    O2A #24    C4A       1  22   6  22     0    -114.191     0.212   0.000   0.000   0.217
 C2A  C3A #20    C4A #25    O2A       1  22  22   6     0     103.247     0.193   0.000   0.000   0.236
 C2A  C3A #20    C4A #25    H4A       1  22  22   5     0    -150.558     0.115   0.000   0.000   0.236
 C2A  C3A #20    C4A #25    H5A       1  22  22   5     0      -2.687     0.235   0.000   0.000   0.236
 O1B  C1B #14    N1B #18    C2B       7   3  10   1     0       5.054    -0.414  -0.319   6.294  -0.147
 N1B  C2B #23    C3B #27    O2B      10   1  22   6     0      21.234     0.170   0.000   0.000   0.236
 N1B  C2B #23    C3B #27    C4B      10   1  22  22     0     -46.912     0.027   0.000   0.000   0.236
 N1B  C2B #23    C3B #27    H3B      10   1  22   5     0     162.302     0.047   0.000   0.000   0.236
 O1A  C1A #15    N1B #18    C2B       7   3  10   1     0      -5.056    -0.414  -0.319   6.294  -0.147
 C3A  O2A #24    C4A #25    H4A      22   6  22   5     0    -107.941     0.196   0.000   0.000   0.217
 C3A  O2A #24    C4A #25    H5A      22   6  22   5     0     109.894     0.202   0.000   0.000   0.217
 H1A  C2A #16    C3A #20    O2A       5   1  22   6     0    -100.426     0.179   0.000   0.000   0.236
 H1A  C2A #16    C3A #20    C4A       5   1  22  22     0    -168.572     0.021   0.000   0.000   0.236
 H1A  C2A #16    C3A #20    H3A       5   1  22   5     0      40.645     0.056   0.000   0.000   0.236
 H2A  C2A #16    C3A #20    O2A       5   1  22   6     0     144.479     0.152   0.000   0.000   0.236
 H2A  C2A #16    C3A #20    C4A       5   1  22  22     0      76.332     0.041   0.000   0.000   0.236
 H2A  C2A #16    C3A #20    H3A       5   1  22   5     0     -74.450     0.032   0.000   0.000   0.236
 C2B  C3B #27    O2B #32    C4B       1  22   6  22     0    -114.189     0.212   0.000   0.000   0.217
 C2B  C3B #27    C4B #33    O2B       1  22  22   6     0     103.247     0.193   0.000   0.000   0.236
 C2B  C3B #27    C4B #33    H4B       1  22  22   5     0    -150.558     0.115   0.000   0.000   0.236
 C2B  C3B #27    C4B #33    H5B       1  22  22   5     0      -2.690     0.235   0.000   0.000   0.236
 O2A  C3A #20    C4A #25    H4A       6  22  22   5     0     106.195     0.206   0.000   0.000   0.236
 O2A  C3A #20    C4A #25    H5A       6  22  22   5     0    -105.934     0.205   0.000   0.000   0.236
 O2A  C4A #25    C3A #20    H3A       6  22  22   5     0    -107.471     0.212   0.000   0.000   0.236
 C4A  O2A #24    C3A #20    H3A      22   6  22   5     0     107.040     0.193   0.000   0.000   0.217
 H3A  C3A #20    C4A #25    H4A       5  22  22   5     0      -1.276     0.236   0.000   0.000   0.236
 H3A  C3A #20    C4A #25    H5A       5  22  22   5     0     146.595     0.139   0.000   0.000   0.236
 C3B  O2B #32    C4B #33    H4B      22   6  22   5     0    -107.940     0.196   0.000   0.000   0.217
 C3B  O2B #32    C4B #33    H5B      22   6  22   5     0     109.896     0.202   0.000   0.000   0.217
 H1B  C2B #23    C3B #27    O2B       5   1  22   6     0    -100.421     0.179   0.000   0.000   0.236
 H1B  C2B #23    C3B #27    C4B       5   1  22  22     0    -168.568     0.021   0.000   0.000   0.236
 H1B  C2B #23    C3B #27    H3B       5   1  22   5     0      40.646     0.056   0.000   0.000   0.236
 H2B  C2B #23    C3B #27    O2B       5   1  22   6     0     144.479     0.152   0.000   0.000   0.236
 H2B  C2B #23    C3B #27    C4B       5   1  22  22     0      76.332     0.041   0.000   0.000   0.236
 H2B  C2B #23    C3B #27    H3B       5   1  22   5     0     -74.454     0.032   0.000   0.000   0.236
 O2B  C3B #27    C4B #33    H4B       6  22  22   5     0     106.194     0.206   0.000   0.000   0.236
 O2B  C3B #27    C4B #33    H5B       6  22  22   5     0    -105.938     0.205   0.000   0.000   0.236
 O2B  C4B #33    C3B #27    H3B       6  22  22   5     0    -107.467     0.211   0.000   0.000   0.236
 C4B  O2B #32    C3B #27    H3B      22   6  22   5     0     107.044     0.193   0.000   0.000   0.217
 H3B  C3B #27    C4B #33    H4B       5  22  22   5     0      -1.272     0.236   0.000   0.000   0.236
 H3B  C3B #27    C4B #33    H5B       5  22  22   5     0     146.596     0.139   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     2.0412


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -198.154    30.757    77.191   -46.435  -226.167    -2.743

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       4.027   -0.050    0.013   -0.064   13.741  3.526  0.076 
 N1 #3      O2 #2       2.782    1.243    2.214   -0.970   10.937  3.742  0.071 
 C1 #4      O2 #2       3.564   -0.053    0.150   -0.204  -18.766  3.799  0.067 
 C2 #5      O1 #1       2.730    1.492    2.524   -1.032  -20.177  3.747  0.067 
 C3 #6      O1 #1       3.484   -0.042    0.180   -0.222    2.517  3.776  0.066 
 C3 #6      C1 #4       3.309    0.193    0.647   -0.453   -2.405  3.984  0.068 
 C4 #7      O1 #1       3.440   -0.030    0.210   -0.241    2.820  3.776  0.066 
 C4 #7      N1 #3       3.098    0.546    1.207   -0.661    1.728  3.938  0.070 
 C4 #7      C1 #4       3.422    0.075    0.440   -0.365   -3.432  3.984  0.068 
 H1 #8      O2 #2       3.072   -0.023    0.095   -0.118    0.000  3.325  0.035 
 H1 #8      C1 #4       3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H1 #8      C4 #7       3.525   -0.027    0.040   -0.067    0.000  3.633  0.027 
 H2 #9      O1 #1       2.368    0.904    1.498   -0.594    0.000  3.280  0.036 
 H2 #9      O2 #2       3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H2 #9      C1 #4       2.562    0.897    1.421   -0.524    0.000  3.633  0.027 
 H2 #9      C4 #7       3.040    0.066    0.241   -0.175    0.000  3.633  0.027 
 H3 #10     N1 #3       3.405   -0.027    0.053   -0.080   -3.028  3.563  0.030 
 H3 #10     H1 #8       2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 H3 #10     H2 #9       2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H4 #11     C2 #5       3.562   -0.028    0.032   -0.060    2.724  3.599  0.028 
 H4 #11     H3 #10      2.530    0.032    0.154   -0.123    0.965  2.970  0.022 
 H5 #12     O1 #1       2.730    0.098    0.337   -0.239   -6.809  3.280  0.036 
 H5 #12     N1 #3       2.950    0.091    0.293   -0.203   -4.650  3.563  0.030 
 H5 #12     C1 #4       2.828    0.254    0.532   -0.279    7.961  3.633  0.027 
 H5 #12     C2 #5       2.895    0.152    0.382   -0.231    3.341  3.599  0.028 
 H5 #12     H2 #9       3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5 #12     H3 #10      3.136   -0.020    0.011   -0.030    0.782  2.970  0.022 
 N1A #13    C2 #5       3.678   -0.057    0.153   -0.210  -11.088  3.914  0.070 
 N1A #13    C3 #6       4.470   -0.047    0.013   -0.061    1.451  3.938  0.070 
 N1A #13    C4 #7       4.403   -0.051    0.016   -0.067    1.629  3.938  0.070 
 N1A #13    H5 #12      3.695   -0.028    0.019   -0.047   -3.726  3.563  0.030 
 C1B #14    O1 #1       3.549   -0.053    0.144   -0.197  -27.220  3.776  0.066 
 C1B #14    O2 #2       3.116    0.250    0.737   -0.486  -21.420  3.799  0.067 
 C1B #14    C3 #6       3.242    0.296    0.814   -0.517   -2.454  3.984  0.068 
 C1B #14    C4 #7       3.926   -0.068    0.082   -0.149   -2.996  3.984  0.068 
 C1B #14    H1 #8       2.562    0.894    1.417   -0.523    0.000  3.633  0.027 
 C1B #14    H2 #9       3.303   -0.012    0.090   -0.102    0.000  3.633  0.027 
 C1B #14    H5 #12      3.917   -0.023    0.010   -0.034    5.776  3.633  0.027 
 C1B #14    N1A #13     2.754    2.494    3.899   -1.404  -25.750  3.938  0.070 
 C1A #15    O1 #1       3.551   -0.054    0.142   -0.196  -27.201  3.776  0.066 
 C1A #15    N1 #3       2.754    2.495    3.899   -1.404  -25.750  3.938  0.070 
 C1A #15    C2 #5       4.211   -0.060    0.031   -0.091   21.245  3.961  0.068 
 C2A #16    O1 #1       2.729    1.495    2.529   -1.033  -20.182  3.747  0.067 
 C2A #16    N1 #3       3.675   -0.056    0.155   -0.211  -11.098  3.914  0.070 
 C2A #16    C1B #14     4.211   -0.060    0.031   -0.091   21.245  3.961  0.068 
 O1B #17    O2 #2       3.260   -0.050    0.204   -0.254   16.926  3.526  0.076 
 O1B #17    C1 #4       3.551   -0.054    0.142   -0.196  -27.201  3.776  0.066 
 O1B #17    C2 #5       2.729    1.495    2.529   -1.033  -20.181  3.747  0.067 
 O1B #17    C3 #6       3.370   -0.005    0.271   -0.276    2.601  3.776  0.066 
 O1B #17    C4 #7       4.341   -0.042    0.011   -0.053    2.242  3.776  0.066 
 O1B #17    H1 #8       2.397    0.784    1.334   -0.551    0.000  3.280  0.036 
 O1B #17    N1A #13     3.987   -0.060    0.028   -0.088   19.696  3.717  0.070 
 O1B #17    C1A #15     3.549   -0.053    0.144   -0.197  -27.220  3.776  0.066 
 N1B #18    O1 #1       3.987   -0.060    0.028   -0.088   19.696  3.717  0.070 
 N1B #18    O2 #2       4.043   -0.060    0.026   -0.086   10.089  3.742  0.071 
 N1B #18    C1 #4       2.754    2.494    3.897   -1.404  -25.749  3.938  0.070 
 N1B #18    C2 #5       3.675   -0.056    0.155   -0.211  -11.098  3.914  0.070 
 N1B #18    C3 #6       4.422   -0.050    0.015   -0.065    1.466  3.938  0.070 
 N1B #18    C2A #16     3.678   -0.057    0.153   -0.210  -11.088  3.914  0.070 
 O1A #19    N1 #3       3.987   -0.060    0.028   -0.088   19.696  3.717  0.070 
 O1A #19    C1 #4       3.549   -0.053    0.144   -0.197  -27.220  3.776  0.066 
 O1A #19    C1B #14     3.551   -0.054    0.142   -0.196  -27.201  3.776  0.066 
 O1A #19    C2A #16     2.730    1.491    2.523   -1.032  -20.177  3.747  0.067 
 C3A #20    O1 #1       3.370   -0.005    0.271   -0.276    2.601  3.776  0.066 
 C3A #20    N1 #3       4.422   -0.050    0.015   -0.065    1.466  3.938  0.070 
 C3A #20    C1 #4       3.242    0.296    0.814   -0.517   -2.454  3.984  0.068 
 C3A #20    C1A #15     3.309    0.193    0.647   -0.453   -2.405  3.984  0.068 
 C3A #20    N1B #18     4.470   -0.047    0.013   -0.061    1.451  3.938  0.070 
 C3A #20    O1A #19     3.484   -0.042    0.180   -0.222    2.517  3.776  0.066 
 H1A #21    O1 #1       2.397    0.783    1.334   -0.551    0.000  3.280  0.036 
 H1A #21    C1 #4       2.562    0.894    1.417   -0.523    0.000  3.633  0.027 
 H1A #21    C1A #15     3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H2A #22    C1 #4       3.303   -0.012    0.090   -0.102    0.000  3.633  0.027 
 H2A #22    C1A #15     2.562    0.897    1.421   -0.524    0.000  3.633  0.027 
 H2A #22    O1A #19     2.368    0.904    1.498   -0.594    0.000  3.280  0.036 
 C2B #23    N1 #3       3.678   -0.057    0.153   -0.210  -11.088  3.914  0.070 
 C2B #23    C1 #4       4.211   -0.060    0.031   -0.091   21.245  3.961  0.068 
 C2B #23    N1A #13     3.675   -0.056    0.155   -0.211  -11.098  3.914  0.070 
 C2B #23    O1B #17     2.730    1.492    2.524   -1.032  -20.177  3.747  0.067 
 C2B #23    O1A #19     2.729    1.495    2.528   -1.033  -20.181  3.747  0.067 
 O2A #24    O1 #1       3.260   -0.050    0.204   -0.254   16.926  3.526  0.076 
 O2A #24    N1 #3       4.043   -0.060    0.026   -0.086   10.089  3.742  0.071 
 O2A #24    C1 #4       3.116    0.250    0.736   -0.486  -21.420  3.799  0.067 
 O2A #24    C4 #7       3.943   -0.064    0.042   -0.105    1.280  3.799  0.067 
 O2A #24    H5 #12      2.953    0.001    0.154   -0.153   -3.274  3.325  0.035 
 O2A #24    N1A #13     2.782    1.243    2.214   -0.971   10.937  3.742  0.071 
 O2A #24    C1A #15     3.564   -0.053    0.150   -0.204  -18.766  3.799  0.067 
 O2A #24    O1A #19     4.027   -0.050    0.013   -0.064   13.741  3.526  0.076 
 O2A #24    H1A #21     3.072   -0.023    0.095   -0.118    0.000  3.325  0.035 
 O2A #24    H2A #22     3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 C4A #25    O1 #1       4.341   -0.042    0.011   -0.053    2.242  3.776  0.066 
 C4A #25    C1 #4       3.926   -0.068    0.082   -0.149   -2.996  3.984  0.068 
 C4A #25    N1A #13     3.098    0.547    1.207   -0.661    1.728  3.938  0.070 
 C4A #25    C1A #15     3.422    0.075    0.440   -0.365   -3.432  3.984  0.068 
 C4A #25    N1B #18     4.403   -0.051    0.016   -0.067    1.629  3.938  0.070 
 C4A #25    O1A #19     3.440   -0.030    0.210   -0.241    2.820  3.776  0.066 
 C4A #25    H1A #21     3.525   -0.027    0.040   -0.067    0.000  3.633  0.027 
 C4A #25    H2A #22     3.040    0.066    0.240   -0.175    0.000  3.633  0.027 
 H3A #26    N1A #13     3.405   -0.027    0.053   -0.080   -3.028  3.563  0.030 
 H3A #26    H1A #21     2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 H3A #26    H2A #22     2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 C3B #27    N1 #3       4.470   -0.047    0.013   -0.061    1.451  3.938  0.070 
 C3B #27    N1A #13     4.422   -0.050    0.015   -0.065    1.466  3.938  0.070 
 C3B #27    C1B #14     3.309    0.193    0.647   -0.453   -2.405  3.984  0.068 
 C3B #27    C1A #15     3.242    0.296    0.814   -0.517   -2.454  3.984  0.068 
 C3B #27    O1B #17     3.484   -0.042    0.180   -0.222    2.517  3.776  0.066 
 C3B #27    O1A #19     3.370   -0.005    0.270   -0.276    2.601  3.776  0.066 
 H1B #28    C1B #14     3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H1B #28    C1A #15     2.562    0.894    1.417   -0.523    0.000  3.633  0.027 
 H1B #28    O1A #19     2.397    0.783    1.334   -0.551    0.000  3.280  0.036 
 H2B #29    C1B #14     2.562    0.897    1.421   -0.524    0.000  3.633  0.027 
 H2B #29    C1A #15     3.303   -0.012    0.090   -0.102    0.000  3.633  0.027 
 H2B #29    O1B #17     2.368    0.904    1.499   -0.595    0.000  3.280  0.036 
 H4A #30    C2A #16     3.562   -0.028    0.032   -0.060    2.724  3.599  0.028 
 H4A #30    H3A #26     2.530    0.032    0.154   -0.123    0.965  2.970  0.022 
 H5A #31    C1 #4       3.917   -0.023    0.010   -0.034    5.776  3.633  0.027 
 H5A #31    N1A #13     2.950    0.091    0.293   -0.203   -4.650  3.563  0.030 
 H5A #31    C1A #15     2.828    0.254    0.532   -0.279    7.961  3.633  0.027 
 H5A #31    C2A #16     2.895    0.152    0.382   -0.231    3.341  3.599  0.028 
 H5A #31    N1B #18     3.695   -0.028    0.019   -0.047   -3.726  3.563  0.030 
 H5A #31    O1A #19     2.730    0.098    0.337   -0.239   -6.809  3.280  0.036 
 H5A #31    H2A #22     3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5A #31    H3A #26     3.136   -0.020    0.011   -0.030    0.782  2.970  0.022 
 O2B #32    N1A #13     4.043   -0.060    0.026   -0.086   10.089  3.742  0.071 
 O2B #32    C1B #14     3.564   -0.053    0.150   -0.204  -18.766  3.799  0.067 
 O2B #32    C1A #15     3.116    0.250    0.736   -0.486  -21.420  3.799  0.067 
 O2B #32    O1B #17     4.027   -0.050    0.013   -0.064   13.741  3.526  0.076 
 O2B #32    N1B #18     2.782    1.243    2.214   -0.971   10.937  3.742  0.071 
 O2B #32    O1A #19     3.260   -0.050    0.204   -0.254   16.926  3.526  0.076 
 O2B #32    C4A #25     3.943   -0.064    0.042   -0.105    1.280  3.799  0.067 
 O2B #32    H1B #28     3.072   -0.023    0.095   -0.118    0.000  3.325  0.035 
 O2B #32    H2B #29     3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 O2B #32    H5A #31     2.953    0.001    0.154   -0.153   -3.274  3.325  0.035 
 C4B #33    O2 #2       3.943   -0.064    0.042   -0.105    1.280  3.799  0.067 
 C4B #33    N1 #3       4.403   -0.051    0.016   -0.067    1.629  3.938  0.070 
 C4B #33    C1B #14     3.422    0.075    0.440   -0.365   -3.432  3.984  0.068 
 C4B #33    C1A #15     3.926   -0.068    0.082   -0.149   -2.996  3.984  0.068 
 C4B #33    O1B #17     3.440   -0.030    0.210   -0.241    2.820  3.776  0.066 
 C4B #33    N1B #18     3.098    0.547    1.207   -0.661    1.728  3.938  0.070 
 C4B #33    O1A #19     4.341   -0.042    0.011   -0.053    2.242  3.776  0.066 
 C4B #33    H1B #28     3.524   -0.027    0.040   -0.067    0.000  3.633  0.027 
 C4B #33    H2B #29     3.040    0.066    0.241   -0.175    0.000  3.633  0.027 
 H3B #34    N1B #18     3.405   -0.027    0.053   -0.080   -3.028  3.563  0.030 
 H3B #34    H1B #28     2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 H3B #34    H2B #29     2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H4B #35    C2B #23     3.562   -0.028    0.032   -0.060    2.724  3.599  0.028 
 H4B #35    H3B #34     2.530    0.032    0.154   -0.123    0.965  2.970  0.022 
 H5B #36    O2 #2       2.953    0.001    0.154   -0.153   -3.274  3.325  0.035 
 H5B #36    N1 #3       3.695   -0.028    0.019   -0.047   -3.726  3.563  0.030 
 H5B #36    C1B #14     2.828    0.254    0.532   -0.279    7.961  3.633  0.027 
 H5B #36    C1A #15     3.917   -0.023    0.010   -0.034    5.776  3.633  0.027 
 H5B #36    O1B #17     2.730    0.098    0.337   -0.239   -6.809  3.280  0.036 
 H5B #36    N1B #18     2.950    0.091    0.293   -0.203   -4.650  3.563  0.030 
 H5B #36    C2B #23     2.895    0.152    0.382   -0.231    3.341  3.599  0.028 
 H5B #36    H2B #29     3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5B #36    H3B #34     3.136   -0.020    0.011   -0.030    0.782  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIVLAU02

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
  SUBRING           2 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           6
       PI PAIR ON O OR S           9
 SUBRING  3 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2        20    C3 #3        20    C4 #4        20
 C5 #5        20    O1 #6         6    C6 #7         1    C7 #8         1
 O2 #9         6    C8 #10        3    O3 #11        7    O4 #12        6
 C9 #13        1    C10 #14       3    O5 #15        7    O6 #16        6
 C11 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CR4R   C3 #3       CR4R   C4 #4       CR4R
 C5 #5       CR4R   O1 #6       OR     C6 #7       CR     C7 #8       CR  
 O2 #9       OR     C8 #10      COO    O3 #11      O=CO   O4 #12      OC=O
 C9 #13      CR     C10 #14     COO    O5 #15      O=CO   O6 #16      OC=O
 C11 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.053    C3 #3      0.000    C4 #4      0.053
 C5 #5      0.516    O1 #6     -0.538    C6 #7      0.280    C7 #8      0.280
 O2 #9     -0.538    C8 #10     0.667    O3 #11    -0.570    O4 #12    -0.430
 C9 #13     0.280    C10 #14    0.667    O5 #15    -0.570    O6 #16    -0.430
 C11 #17    0.280    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    O1 #6      0.000    C6 #7      0.000    C7 #8      0.000
 O2 #9      0.000    C8 #10     0.000    O3 #11     0.000    O4 #12     0.000
 C9 #13     0.000    C10 #14    0.000    O5 #15     0.000    O6 #16     0.000
 C11 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     16.12615
 
 Bond Stretching          4.87302
 Angle Bending           42.71775
 Out-of-Plane Bending     0.05450
 Stretch-Bend            -4.32454
 Bond Torsion
     Rotatable Bonds      0.12502
     Ring Bonds           4.26552
     Total Torsion        4.39054
 Nonbonded
     vdW Repulsion       49.18702
     vdW Attraction     -29.17475
     Net vdW             20.01227
 Electrostatic          -51.59739
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         20   20     0      1.583    1.526    0.057     0.772     3.663
 C1 #1      C4 #4         20   20     0      1.583    1.526    0.057     0.759     3.663
 C1 #1      C5 #5         20   20     0      1.571    1.526    0.045     0.489     3.663
 C1 #1      H1 #18        20    5     0      1.079    1.093   -0.014     0.069     4.852
 C2 #2      C3 #3         20   20     0      1.583    1.526    0.057     0.760     3.663
 C2 #2      C8 #10        20    3     0      1.540    1.530    0.010     0.025     3.298
 C2 #2      H2 #19        20    5     0      1.102    1.093    0.009     0.026     4.852
 C3 #3      C4 #4         20   20     0      1.583    1.526    0.057     0.772     3.663
 C3 #3      C5 #5         20   20     0      1.571    1.526    0.045     0.488     3.663
 C3 #3      H3 #20        20    5     0      1.079    1.093   -0.014     0.069     4.852
 C4 #4      C10 #14       20    3     0      1.540    1.530    0.010     0.025     3.298
 C4 #4      H4 #21        20    5     0      1.102    1.093    0.009     0.026     4.852
 C5 #5      O1 #6         20    6     0      1.445    1.433    0.012     0.060     5.623
 C5 #5      O2 #9         20    6     0      1.445    1.433    0.012     0.061     5.623
 O1 #6      C6 #7          6    1     0      1.432    1.418    0.014     0.068     5.047
 C6 #7      C7 #8          1    1     0      1.516    1.508    0.008     0.021     4.258
 C6 #7      H5 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #7      H6 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #8      O2 #9          1    6     0      1.432    1.418    0.014     0.067     5.047
 C7 #8      H7 #24         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #8      H8 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #10     O3 #11         3    7     0      1.230    1.222    0.008     0.062    12.950
 C8 #10     O4 #12         3    6     0      1.367    1.355    0.012     0.060     5.801
 O4 #12     C9 #13         6    1     0      1.428    1.418    0.010     0.033     5.047
 C9 #13     H9 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     H10 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H11 #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #14    O5 #15         3    7     0      1.230    1.222    0.008     0.062    12.950
 C10 #14    O6 #16         3    6     0      1.367    1.355    0.012     0.060     5.801
 O6 #16     C11 #17        6    1     0      1.428    1.418    0.010     0.033     5.047
 C11 #17    H12 #29        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #17    H13 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #17    H14 #31        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.8730


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    20   20   20    4      84.135     90.294     -6.159      0.997      1.149
 C2   C1 #1      C5    20   20   20    4      86.563     90.294     -3.731      0.360      1.149
 C2   C1 #1      H1    20   20    5    0     127.635    113.940     13.695      2.097      0.564
 C4   C1 #1      C5    20   20   20    4      86.582     90.294     -3.712      0.356      1.149
 C4   C1 #1      H1    20   20    5    0     127.544    113.940     13.604      2.071      0.564
 C5   C1 #1      H1    20   20    5    0     129.364    113.940     15.424      2.625      0.564
 C1   C2 #2      C3    20   20   20    4      76.168     90.294    -14.126      5.522      1.149
 C1   C2 #2      C8    20   20    3    0     121.803    118.273      3.530      0.226      0.849
 C1   C2 #2      H2    20   20    5    0     114.334    113.940      0.394      0.002      0.564
 C3   C2 #2      C8    20   20    3    0     120.540    118.273      2.267      0.094      0.849
 C3   C2 #2      H2    20   20    5    0     114.176    113.940      0.236      0.001      0.564
 C8   C2 #2      H2     3   20    5    0     107.415    112.989     -5.574      0.441      0.624
 C2   C3 #3      C4    20   20   20    4      84.135     90.294     -6.159      0.997      1.149
 C2   C3 #3      C5    20   20   20    4      86.581     90.294     -3.713      0.356      1.149
 C2   C3 #3      H3    20   20    5    0     127.543    113.940     13.603      2.070      0.564
 C4   C3 #3      C5    20   20   20    4      86.565     90.294     -3.729      0.359      1.149
 C4   C3 #3      H3    20   20    5    0     127.634    113.940     13.694      2.097      0.564
 C5   C3 #3      H3    20   20    5    0     129.365    113.940     15.425      2.625      0.564
 C1   C4 #4      C3    20   20   20    4      76.169     90.294    -14.125      5.521      1.149
 C1   C4 #4      C10   20   20    3    0     120.538    118.273      2.265      0.094      0.849
 C1   C4 #4      H4    20   20    5    0     114.176    113.940      0.236      0.001      0.564
 C3   C4 #4      C10   20   20    3    0     121.801    118.273      3.528      0.226      0.849
 C3   C4 #4      H4    20   20    5    0     114.338    113.940      0.398      0.002      0.564
 C10  C4 #4      H4     3   20    5    0     107.415    112.989     -5.574      0.442      0.624
 C1   C5 #5      C3    20   20   20    4      76.857     90.294    -13.437      4.975      1.149
 C1   C5 #5      O1    20   20    6    0     117.596    116.117      1.479      0.053      1.109
 C1   C5 #5      O2    20   20    6    0     118.023    116.117      1.906      0.087      1.109
 C3   C5 #5      O1    20   20    6    0     118.026    116.117      1.909      0.087      1.109
 C3   C5 #5      O2    20   20    6    0     117.596    116.117      1.479      0.053      1.109
 O1   C5 #5      O2     6   20    6    0     106.897    114.408     -7.511      1.878      1.443
 C5   O1 #6      C6    20    6    1    0     107.433    112.833     -5.400      0.873      1.316
 O1   C6 #7      C7     6    1    1    0     103.181    108.133     -4.952      0.552      0.992
 O1   C6 #7      H5     6    1    5    0     107.953    108.577     -0.624      0.007      0.781
 O1   C6 #7      H6     6    1    5    0     110.899    108.577      2.322      0.091      0.781
 C7   C6 #7      H5     1    1    5    0     111.603    110.549      1.054      0.015      0.636
 C7   C6 #7      H6     1    1    5    0     113.010    110.549      2.461      0.083      0.636
 H5   C6 #7      H6     5    1    5    0     109.920    108.836      1.084      0.013      0.516
 C6   C7 #8      O2     1    1    6    0     103.181    108.133     -4.952      0.552      0.992
 C6   C7 #8      H7     1    1    5    0     113.011    110.549      2.462      0.083      0.636
 C6   C7 #8      H8     1    1    5    0     111.604    110.549      1.055      0.015      0.636
 O2   C7 #8      H7     6    1    5    0     110.897    108.577      2.320      0.091      0.781
 O2   C7 #8      H8     6    1    5    0     107.953    108.577     -0.624      0.007      0.781
 H7   C7 #8      H8     5    1    5    0     109.920    108.836      1.084      0.013      0.516
 C5   O2 #9      C7    20    6    1    0     107.433    112.833     -5.400      0.873      1.316
 C2   C8 #10     O3    20    3    7    0     124.800    129.492     -4.692      0.355      0.713
 C2   C8 #10     O4    20    3    6    0     111.553    113.581     -2.028      0.108      1.182
 O3   C8 #10     O4     7    3    6    0     123.617    124.425     -0.808      0.017      1.155
 C8   O4 #12     C9     3    6    1    0     114.089    108.055      6.034      0.706      0.923
 O4   C9 #13     H9     6    1    5    0     110.593    108.577      2.016      0.069      0.781
 O4   C9 #13     H10    6    1    5    0     108.025    108.577     -0.552      0.005      0.781
 O4   C9 #13     H11    6    1    5    0     110.454    108.577      1.877      0.060      0.781
 H9   C9 #13     H10    5    1    5    0     108.387    108.836     -0.449      0.002      0.516
 H9   C9 #13     H11    5    1    5    0     110.850    108.836      2.014      0.045      0.516
 H10  C9 #13     H11    5    1    5    0     108.436    108.836     -0.400      0.002      0.516
 C4   C10 #14    O5    20    3    7    0     124.801    129.492     -4.691      0.355      0.713
 C4   C10 #14    O6    20    3    6    0     111.549    113.581     -2.032      0.108      1.182
 O5   C10 #14    O6     7    3    6    0     123.620    124.425     -0.805      0.017      1.155
 C10  O6 #16     C11    3    6    1    0     114.086    108.055      6.031      0.705      0.923
 O6   C11 #17    H12    6    1    5    0     108.027    108.577     -0.550      0.005      0.781
 O6   C11 #17    H13    6    1    5    0     110.460    108.577      1.883      0.060      0.781
 O6   C11 #17    H14    6    1    5    0     110.593    108.577      2.016      0.069      0.781
 H12  C11 #17    H13    5    1    5    0     108.437    108.836     -0.399      0.002      0.516
 H12  C11 #17    H14    5    1    5    0     108.383    108.836     -0.453      0.002      0.516
 H13  C11 #17    H14    5    1    5    0     110.846    108.836      2.010      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =    42.7178


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    20   20   20    4      84.135     -6.159      0.057     -0.251      0.283
 C4   C1 #1      C2    20   20   20    4      84.135     -6.159      0.057     -0.249      0.283
 C2   C1 #1      C5    20   20   20    4      86.563     -3.731      0.057     -0.152      0.283
 C5   C1 #1      C2    20   20   20    4      86.563     -3.731      0.045     -0.119      0.283
 C2   C1 #1      H1    20   20    5    0     127.635     13.695      0.057      0.156      0.079
 H1   C1 #1      C2     5   20   20    0     127.635     13.695     -0.014     -0.048      0.101
 C4   C1 #1      C5    20   20   20    4      86.582     -3.712      0.057     -0.150      0.283
 C5   C1 #1      C4    20   20   20    4      86.582     -3.712      0.045     -0.119      0.283
 C4   C1 #1      H1    20   20    5    0     127.544     13.604      0.057      0.153      0.079
 H1   C1 #1      C4     5   20   20    0     127.544     13.604     -0.014     -0.048      0.101
 C5   C1 #1      H1    20   20    5    0     129.364     15.424      0.045      0.138      0.079
 H1   C1 #1      C5     5   20   20    0     129.364     15.424     -0.014     -0.054      0.101
 C1   C2 #2      C3    20   20   20    4      76.168    -14.126      0.057     -0.575      0.283
 C3   C2 #2      C1    20   20   20    4      76.168    -14.126      0.057     -0.570      0.283
 C1   C2 #2      C8    20   20    3    0     121.803      3.530      0.057      0.152      0.300
 C8   C2 #2      C1     3   20   20    0     121.803      3.530      0.010      0.028      0.300
 C1   C2 #2      H2    20   20    5    0     114.334      0.394      0.057      0.004      0.079
 H2   C2 #2      C1     5   20   20    0     114.334      0.394      0.009      0.001      0.101
 C3   C2 #2      C8    20   20    3    0     120.540      2.267      0.057      0.097      0.300
 C8   C2 #2      C3     3   20   20    0     120.540      2.267      0.010      0.018      0.300
 C3   C2 #2      H2    20   20    5    0     114.176      0.236      0.057      0.003      0.079
 H2   C2 #2      C3     5   20   20    0     114.176      0.236      0.009      0.001      0.101
 C8   C2 #2      H2     3   20    5    0     107.415     -5.574      0.010      0.007     -0.049
 H2   C2 #2      C8     5   20    3    0     107.415     -5.574      0.009     -0.021      0.171
 C2   C3 #3      C4    20   20   20    4      84.135     -6.159      0.057     -0.249      0.283
 C4   C3 #3      C2    20   20   20    4      84.135     -6.159      0.057     -0.251      0.283
 C2   C3 #3      C5    20   20   20    4      86.581     -3.713      0.057     -0.150      0.283
 C5   C3 #3      C2    20   20   20    4      86.581     -3.713      0.045     -0.119      0.283
 C2   C3 #3      H3    20   20    5    0     127.543     13.603      0.057      0.153      0.079
 H3   C3 #3      C2     5   20   20    0     127.543     13.603     -0.014     -0.048      0.101
 C4   C3 #3      C5    20   20   20    4      86.565     -3.729      0.057     -0.152      0.283
 C5   C3 #3      C4    20   20   20    4      86.565     -3.729      0.045     -0.119      0.283
 C4   C3 #3      H3    20   20    5    0     127.634     13.694      0.057      0.156      0.079
 H3   C3 #3      C4     5   20   20    0     127.634     13.694     -0.014     -0.048      0.101
 C5   C3 #3      H3    20   20    5    0     129.365     15.425      0.045      0.138      0.079
 H3   C3 #3      C5     5   20   20    0     129.365     15.425     -0.014     -0.054      0.101
 C1   C4 #4      C3    20   20   20    4      76.169    -14.125      0.057     -0.570      0.283
 C3   C4 #4      C1    20   20   20    4      76.169    -14.125      0.057     -0.575      0.283
 C1   C4 #4      C10   20   20    3    0     120.538      2.265      0.057      0.097      0.300
 C10  C4 #4      C1     3   20   20    0     120.538      2.265      0.010      0.018      0.300
 C1   C4 #4      H4    20   20    5    0     114.176      0.236      0.057      0.003      0.079
 H4   C4 #4      C1     5   20   20    0     114.176      0.236      0.009      0.001      0.101
 C3   C4 #4      C10   20   20    3    0     121.801      3.528      0.057      0.152      0.300
 C10  C4 #4      C3     3   20   20    0     121.801      3.528      0.010      0.028      0.300
 C3   C4 #4      H4    20   20    5    0     114.338      0.398      0.057      0.005      0.079
 H4   C4 #4      C3     5   20   20    0     114.338      0.398      0.009      0.001      0.101
 C10  C4 #4      H4     3   20    5    0     107.415     -5.574      0.010      0.007     -0.049
 H4   C4 #4      C10    5   20    3    0     107.415     -5.574      0.009     -0.021      0.171
 C1   C5 #5      C3    20   20   20    4      76.857    -13.437      0.045     -0.430      0.283
 C3   C5 #5      C1    20   20   20    4      76.857    -13.437      0.045     -0.430      0.283
 C1   C5 #5      O1    20   20    6    0     117.596      1.479      0.045      0.050      0.300
 O1   C5 #5      C1     6   20   20    0     117.596      1.479      0.012      0.014      0.300
 C1   C5 #5      O2    20   20    6    0     118.023      1.906      0.045      0.065      0.300
 O2   C5 #5      C1     6   20   20    0     118.023      1.906      0.012      0.018      0.300
 C3   C5 #5      O1    20   20    6    0     118.026      1.909      0.045      0.065      0.300
 O1   C5 #5      C3     6   20   20    0     118.026      1.909      0.012      0.018      0.300
 C3   C5 #5      O2    20   20    6    0     117.596      1.479      0.045      0.050      0.300
 O2   C5 #5      C3     6   20   20    0     117.596      1.479      0.012      0.014      0.300
 O1   C5 #5      O2     6   20    6    0     106.897     -7.511      0.012     -0.070      0.300
 O2   C5 #5      O1     6   20    6    0     106.897     -7.511      0.012     -0.070      0.300
 C5   O1 #6      C6    20    6    1    0     107.433     -5.400      0.012     -0.050      0.300
 C6   O1 #6      C5     1    6   20    0     107.433     -5.400      0.014     -0.056      0.300
 O1   C6 #7      C7     6    1    1    0     103.181     -4.952      0.014     -0.072      0.417
 C7   C6 #7      O1     1    1    6    0     103.181     -4.952      0.008     -0.018      0.173
 O1   C6 #7      H5     6    1    5    0     107.953     -0.624      0.014     -0.009      0.436
 H5   C6 #7      O1     5    1    6    0     107.953     -0.624      0.002      0.000      0.013
 O1   C6 #7      H6     6    1    5    0     110.899      2.322      0.014      0.035      0.436
 H6   C6 #7      O1     5    1    6    0     110.899      2.322      0.000      0.000      0.013
 C7   C6 #7      H5     1    1    5    0     111.603      1.054      0.008      0.005      0.227
 H5   C6 #7      C7     5    1    1    0     111.603      1.054      0.002      0.000      0.070
 C7   C6 #7      H6     1    1    5    0     113.010      2.461      0.008      0.012      0.227
 H6   C6 #7      C7     5    1    1    0     113.010      2.461      0.000      0.000      0.070
 H5   C6 #7      H6     5    1    5    0     109.920      1.084      0.002      0.000      0.115
 H6   C6 #7      H5     5    1    5    0     109.920      1.084      0.000      0.000      0.115
 C6   C7 #8      O2     1    1    6    0     103.181     -4.952      0.008     -0.018      0.173
 O2   C7 #8      C6     6    1    1    0     103.181     -4.952      0.014     -0.072      0.417
 C6   C7 #8      H7     1    1    5    0     113.011      2.462      0.008      0.012      0.227
 H7   C7 #8      C6     5    1    1    0     113.011      2.462     -0.001      0.000      0.070
 C6   C7 #8      H8     1    1    5    0     111.604      1.055      0.008      0.005      0.227
 H8   C7 #8      C6     5    1    1    0     111.604      1.055      0.002      0.000      0.070
 O2   C7 #8      H7     6    1    5    0     110.897      2.320      0.014      0.035      0.436
 H7   C7 #8      O2     5    1    6    0     110.897      2.320     -0.001      0.000      0.013
 O2   C7 #8      H8     6    1    5    0     107.953     -0.624      0.014     -0.009      0.436
 H8   C7 #8      O2     5    1    6    0     107.953     -0.624      0.002      0.000      0.013
 H7   C7 #8      H8     5    1    5    0     109.920      1.084     -0.001      0.000      0.115
 H8   C7 #8      H7     5    1    5    0     109.920      1.084      0.002      0.001      0.115
 C5   O2 #9      C7    20    6    1    0     107.433     -5.400      0.012     -0.050      0.300
 C7   O2 #9      C5     1    6   20    0     107.433     -5.400      0.014     -0.056      0.300
 C2   C8 #10     O3    20    3    7    0     124.800     -4.692      0.010      0.022     -0.181
 O3   C8 #10     C2     7    3   20    0     124.800     -4.692      0.008     -0.084      0.865
 C2   C8 #10     O4    20    3    6    0     111.553     -2.028      0.010     -0.016      0.300
 O4   C8 #10     C2     6    3   20    0     111.553     -2.028      0.012     -0.019      0.300
 O3   C8 #10     O4     7    3    6    0     123.617     -0.808      0.008     -0.010      0.578
 O4   C8 #10     O3     6    3    7    0     123.617     -0.808      0.012     -0.012      0.494
 C8   O4 #12     C9     3    6    1    0     114.089      6.034      0.012      0.046      0.252
 C9   O4 #12     C8     1    6    3    0     114.089      6.034      0.010     -0.022     -0.153
 O4   C9 #13     H9     6    1    5    0     110.593      2.016      0.010      0.021      0.436
 H9   C9 #13     O4     5    1    6    0     110.593      2.016      0.002      0.000      0.013
 O4   C9 #13     H10    6    1    5    0     108.025     -0.552      0.010     -0.006      0.436
 H10  C9 #13     O4     5    1    6    0     108.025     -0.552      0.001      0.000      0.013
 O4   C9 #13     H11    6    1    5    0     110.454      1.877      0.010      0.020      0.436
 H11  C9 #13     O4     5    1    6    0     110.454      1.877      0.001      0.000      0.013
 H9   C9 #13     H10    5    1    5    0     108.387     -0.449      0.002      0.000      0.115
 H10  C9 #13     H9     5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 H9   C9 #13     H11    5    1    5    0     110.850      2.014      0.002      0.001      0.115
 H11  C9 #13     H9     5    1    5    0     110.850      2.014      0.001      0.001      0.115
 H10  C9 #13     H11    5    1    5    0     108.436     -0.400      0.001      0.000      0.115
 H11  C9 #13     H10    5    1    5    0     108.436     -0.400      0.001      0.000      0.115
 C4   C10 #14    O5    20    3    7    0     124.801     -4.691      0.010      0.022     -0.181
 O5   C10 #14    C4     7    3   20    0     124.801     -4.691      0.008     -0.084      0.865
 C4   C10 #14    O6    20    3    6    0     111.549     -2.032      0.010     -0.016      0.300
 O6   C10 #14    C4     6    3   20    0     111.549     -2.032      0.012     -0.019      0.300
 O5   C10 #14    O6     7    3    6    0     123.620     -0.805      0.008     -0.010      0.578
 O6   C10 #14    O5     6    3    7    0     123.620     -0.805      0.012     -0.012      0.494
 C10  O6 #16     C11    3    6    1    0     114.086      6.031      0.012      0.046      0.252
 C11  O6 #16     C10    1    6    3    0     114.086      6.031      0.010     -0.022     -0.153
 O6   C11 #17    H12    6    1    5    0     108.027     -0.550      0.010     -0.006      0.436
 H12  C11 #17    O6     5    1    6    0     108.027     -0.550      0.000      0.000      0.013
 O6   C11 #17    H13    6    1    5    0     110.460      1.883      0.010      0.020      0.436
 H13  C11 #17    O6     5    1    6    0     110.460      1.883      0.001      0.000      0.013
 O6   C11 #17    H14    6    1    5    0     110.593      2.016      0.010      0.021      0.436
 H14  C11 #17    O6     5    1    6    0     110.593      2.016      0.002      0.000      0.013
 H12  C11 #17    H13    5    1    5    0     108.437     -0.399      0.000      0.000      0.115
 H13  C11 #17    H12    5    1    5    0     108.437     -0.399      0.001      0.000      0.115
 H12  C11 #17    H14    5    1    5    0     108.383     -0.453      0.000      0.000      0.115
 H14  C11 #17    H12    5    1    5    0     108.383     -0.453      0.002      0.000      0.115
 H13  C11 #17    H14    5    1    5    0     110.846      2.010      0.001      0.001      0.115
 H14  C11 #17    H13    5    1    5    0     110.846      2.010      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.3245


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C8   O3   O4 #12        20  3  7  6         1.789       0.010      0.141
 C2   C8   O4   O3 #11        20  3  6  7        -1.579       0.008      0.141
 O3   C8   O4   C2 #2          7  3  6 20         1.764       0.010      0.141
 C4   C10  O5   O6 #16        20  3  7  6         1.791       0.010      0.141
 C4   C10  O6   O5 #15        20  3  6  7        -1.581       0.008      0.141
 O5   C10  O6   C4 #4          7  3  6 20         1.766       0.010      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0545


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       20  20  20  20     4     -44.977     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      C5       20  20  20  20     4      41.917     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      H3       20  20  20   5     0    -179.020     0.000  -0.057   0.000   0.307
 C1   C2 #2      C8 #10     O3       20  20   3   7     0    -141.205     0.000   0.000   0.000   0.000
 C1   C2 #2      C8 #10     O4       20  20   3   6     0      40.719    -0.070   0.000   0.000  -0.300
 C1   C4 #4      C3 #3      C2       20  20  20  20     4      44.995     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      C5       20  20  20  20     4     -41.916     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      H3       20  20  20   5     0     178.966     0.000  -0.057   0.000   0.307
 C1   C4 #4      C10 #14    O5       20  20   3   7     0     -48.956     0.000   0.000   0.000   0.000
 C1   C4 #4      C10 #14    O6       20  20   3   6     0     132.969    -0.267   0.000   0.000  -0.300
 C1   C5 #5      C3 #3      C2       20  20  20  20     4     -42.169     0.000   0.000   0.000   0.000
 C1   C5 #5      C3 #3      C4       20  20  20  20     4      42.151     0.000   0.000   0.000   0.000
 C1   C5 #5      C3 #3      H3       20  20  20   5     0    -179.948     0.000  -0.057   0.000   0.307
 C1   C5 #5      O1 #6      C6       20  20   6   1     0    -146.890     0.232   0.000   0.000   0.400
 C1   C5 #5      O2 #9      C7       20  20   6   1     0     123.823     0.396   0.000   0.000   0.400
 C2   C1 #1      C4 #4      C3       20  20  20  20     4     -44.977     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      C10      20  20  20   3     0    -163.981     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      H4       20  20  20   5     0      65.799    -0.033  -0.057   0.000   0.307
 C2   C1 #1      C5 #5      C3       20  20  20  20     4      42.153     0.000   0.000   0.000   0.000
 C2   C1 #1      C5 #5      O1       20  20  20   6     0     -72.832     0.022   0.000   0.000   0.200
 C2   C1 #1      C5 #5      O2       20  20  20   6     0     156.647     0.066   0.000   0.000   0.200
 C2   C3 #3      C4 #4      C10      20  20  20   3     0     162.579     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      H4       20  20  20   5     0     -65.587    -0.034  -0.057   0.000   0.307
 C2   C3 #3      C5 #5      O1       20  20  20   6     0      72.325     0.020   0.000   0.000   0.200
 C2   C3 #3      C5 #5      O2       20  20  20   6     0    -157.152     0.063   0.000   0.000   0.200
 C2   C8 #10     O4 #12     C9       20   3   6   1     0    -178.421     0.004   0.000   5.500   0.000
 C3   C2 #2      C1 #1      C4       20  20  20  20     4      44.995     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C5       20  20  20  20     4     -41.916     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      H1       20  20  20   5     0     178.968     0.000  -0.057   0.000   0.307
 C3   C2 #2      C8 #10     O3       20  20   3   7     0     -48.956     0.000   0.000   0.000   0.000
 C3   C2 #2      C8 #10     O4       20  20   3   6     0     132.968    -0.267   0.000   0.000  -0.300
 C3   C4 #4      C1 #1      C5       20  20  20  20     4      41.914     0.000   0.000   0.000   0.000
 C3   C4 #4      C1 #1      H1       20  20  20   5     0    -179.023     0.000  -0.057   0.000   0.307
 C3   C4 #4      C10 #14    O5       20  20   3   7     0    -141.203     0.000   0.000   0.000   0.000
 C3   C4 #4      C10 #14    O6       20  20   3   6     0      40.722    -0.070   0.000   0.000  -0.300
 C3   C5 #5      C1 #1      C4       20  20  20  20     4     -42.167     0.000   0.000   0.000   0.000
 C3   C5 #5      C1 #1      H1       20  20  20   5     0    -179.948     0.000  -0.057   0.000   0.307
 C3   C5 #5      O1 #6      C6       20  20   6   1     0     123.823     0.396   0.000   0.000   0.400
 C3   C5 #5      O2 #9      C7       20  20   6   1     0    -146.891     0.232   0.000   0.000   0.400
 C4   C1 #1      C2 #2      C8       20  20  20   3     0     162.582     0.000   0.000   0.000   0.000
 C4   C1 #1      C2 #2      H2       20  20  20   5     0     -65.587    -0.034  -0.057   0.000   0.307
 C4   C1 #1      C5 #5      O1       20  20  20   6     0    -157.153     0.063   0.000   0.000   0.200
 C4   C1 #1      C5 #5      O2       20  20  20   6     0      72.327     0.020   0.000   0.000   0.200
 C4   C3 #3      C2 #2      C8       20  20  20   3     0    -163.982     0.000   0.000   0.000   0.000
 C4   C3 #3      C2 #2      H2       20  20  20   5     0      65.795    -0.033  -0.057   0.000   0.307
 C4   C3 #3      C5 #5      O1       20  20  20   6     0     156.646     0.066   0.000   0.000   0.200
 C4   C3 #3      C5 #5      O2       20  20  20   6     0     -72.831     0.022   0.000   0.000   0.200
 C4   C10 #14    O6 #16     C11      20   3   6   1     0    -178.424     0.004   0.000   5.500   0.000
 C5   C1 #1      C2 #2      C8       20  20  20   3     0      75.670     0.000   0.000   0.000   0.000
 C5   C1 #1      C2 #2      H2       20  20  20   5     0    -152.498     0.130  -0.057   0.000   0.307
 C5   C1 #1      C4 #4      C10      20  20  20   3     0     -77.090     0.000   0.000   0.000   0.000
 C5   C1 #1      C4 #4      H4       20  20  20   5     0     152.689     0.129  -0.057   0.000   0.307
 C5   C3 #3      C2 #2      C8       20  20  20   3     0     -77.089     0.000   0.000   0.000   0.000
 C5   C3 #3      C2 #2      H2       20  20  20   5     0     152.688     0.129  -0.057   0.000   0.307
 C5   C3 #3      C4 #4      C10      20  20  20   3     0      75.669     0.000   0.000   0.000   0.000
 C5   C3 #3      C4 #4      H4       20  20  20   5     0    -152.498     0.130  -0.057   0.000   0.307
 C5   O1 #6      C6 #7      C7       20   6   1   1     5      28.189     0.174   0.000  -0.200   0.400
 C5   O1 #6      C6 #7      H5       20   6   1   5     0     -90.064     0.100   0.000   0.000   0.200
 C5   O1 #6      C6 #7      H6       20   6   1   5     0     149.466     0.103   0.000   0.000   0.200
 C5   O2 #9      C7 #8      C6       20   6   1   1     5      28.188     0.174   0.000  -0.200   0.400
 C5   O2 #9      C7 #8      H7       20   6   1   5     0     149.465     0.103   0.000   0.000   0.200
 C5   O2 #9      C7 #8      H8       20   6   1   5     0     -90.067     0.100   0.000   0.000   0.200
 O1   C5 #5      C1 #1      H1        6  20  20   5     0      65.067    -0.001   0.000   0.000  -0.080
 O1   C5 #5      C3 #3      H3        6  20  20   5     0     -65.454    -0.002   0.000   0.000  -0.080
 O1   C5 #5      O2 #9      C7        6  20   6   1     5     -11.421     0.198   0.000   0.000   0.217
 O1   C6 #7      C7 #8      O2        6   1   1   6     5     -34.577     0.574   0.313  -1.035   1.631
 O1   C6 #7      C7 #8      H7        6   1   1   5     0    -154.410     0.275  -0.654   1.072   0.279
 O1   C6 #7      C7 #8      H8        6   1   1   5     0      81.096     0.746  -0.654   1.072   0.279
 C6   O1 #6      C5 #5      O2        1   6  20   6     5     -11.423     0.198   0.000   0.000   0.217
 O2   C5 #5      C1 #1      H1        6  20  20   5     0     -65.454    -0.002   0.000   0.000  -0.080
 O2   C5 #5      C3 #3      H3        6  20  20   5     0      65.069    -0.001   0.000   0.000  -0.080
 O2   C7 #8      C6 #7      H5        6   1   1   5     0      81.096     0.745  -0.654   1.072   0.279
 O2   C7 #8      C6 #7      H6        6   1   1   5     0    -154.412     0.275  -0.654   1.072   0.279
 C8   C2 #2      C1 #1      H1        3  20  20   5     0     -63.445     0.001   0.000   0.000   0.083
 C8   C2 #2      C3 #3      H3        3  20  20   5     0      61.974     0.000   0.000   0.000   0.083
 C8   O4 #12     C9 #13     H9        3   6   1   5     0      59.548     0.431   0.572   0.000  -0.304
 C8   O4 #12     C9 #13     H10       3   6   1   5     0     178.014    -0.001   0.572   0.000  -0.304
 C8   O4 #12     C9 #13     H11       3   6   1   5     0     -63.541     0.411   0.572   0.000  -0.304
 O3   C8 #10     C2 #2      H2        7   3  20   5     0      84.155    -0.046   0.000   0.000  -0.131
 O3   C8 #10     O4 #12     C9        7   3   6   1     0       3.476    -0.220   0.682   7.184  -0.935
 O4   C8 #10     C2 #2      H2        6   3  20   5     0     -93.922    -0.181   0.000   0.000  -0.300
 C10  C4 #4      C1 #1      H1        3  20  20   5     0      61.973     0.000   0.000   0.000   0.083
 C10  C4 #4      C3 #3      H3        3  20  20   5     0     -63.450     0.001   0.000   0.000   0.083
 C10  O6 #16     C11 #17    H12       3   6   1   5     0     178.011    -0.001   0.572   0.000  -0.304
 C10  O6 #16     C11 #17    H13       3   6   1   5     0     -63.538     0.411   0.572   0.000  -0.304
 C10  O6 #16     C11 #17    H14       3   6   1   5     0      59.549     0.431   0.572   0.000  -0.304
 O5   C10 #14    C4 #4      H4        7   3  20   5     0      84.152    -0.046   0.000   0.000  -0.131
 O5   C10 #14    O6 #16     C11       7   3   6   1     0       3.474    -0.220   0.682   7.184  -0.935
 O6   C10 #14    C4 #4      H4        6   3  20   5     0     -93.922    -0.181   0.000   0.000  -0.300
 H1   C1 #1      C2 #2      H2        5  20  20   5     0      68.386     0.020   0.000   0.000   0.424
 H1   C1 #1      C4 #4      H4        5  20  20   5     0     -68.248     0.019   0.000   0.000   0.424
 H2   C2 #2      C3 #3      H3        5  20  20   5     0     -68.249     0.019   0.000   0.000   0.424
 H3   C3 #3      C4 #4      H4        5  20  20   5     0      68.384     0.020   0.000   0.000   0.424
 H5   C6 #7      C7 #8      H7        5   1   1   5     0     -38.738    -0.202   0.284  -1.386   0.314
 H5   C6 #7      C7 #8      H8        5   1   1   5     0    -163.231    -0.053   0.284  -1.386   0.314
 H6   C6 #7      C7 #8      H7        5   1   1   5     0      85.755    -1.104   0.284  -1.386   0.314
 H6   C6 #7      C7 #8      H8        5   1   1   5     0     -38.739    -0.202   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.3905


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -31.460    20.012    49.187   -29.175   -51.597     0.125

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #6      C2 #2       2.747    1.523    2.576   -1.053   -2.538  3.771  0.068 
 O1 #6      C4 #4       3.532   -0.053    0.155   -0.208   -1.982  3.771  0.068 
 C6 #7      C1 #1       3.710   -0.056    0.144   -0.200    0.000  3.938  0.068 
 C6 #7      C2 #2       4.100   -0.064    0.040   -0.104    1.187  3.938  0.068 
 C6 #7      C3 #3       3.567   -0.025    0.233   -0.258    0.000  3.938  0.068 
 C6 #7      C4 #4       4.452   -0.047    0.014   -0.061    1.095  3.938  0.068 
 C7 #8      C1 #1       3.567   -0.025    0.233   -0.258    0.000  3.938  0.068 
 C7 #8      C2 #2       4.452   -0.047    0.014   -0.061    1.095  3.938  0.068 
 C7 #8      C3 #3       3.710   -0.056    0.144   -0.200    0.000  3.938  0.068 
 C7 #8      C4 #4       4.100   -0.064    0.040   -0.104    1.187  3.938  0.068 
 O2 #9      C2 #2       3.532   -0.053    0.155   -0.208   -1.982  3.771  0.068 
 O2 #9      C4 #4       2.747    1.523    2.576   -1.053   -2.538  3.771  0.068 
 C8 #10     C4 #4       3.621   -0.035    0.208   -0.243    2.398  3.961  0.068 
 C8 #10     C5 #5       2.907    1.390    2.393   -1.003   28.976  3.961  0.068 
 C8 #10     O1 #6       2.668    2.288    3.603   -1.314  -43.827  3.799  0.067 
 C8 #10     C6 #7       4.060   -0.066    0.049   -0.115   15.089  3.961  0.068 
 C8 #10     O2 #9       4.345   -0.044    0.012   -0.056  -27.109  3.799  0.067 
 O3 #11     C1 #1       3.797   -0.066    0.056   -0.122    0.000  3.747  0.067 
 O3 #11     C3 #3       3.218    0.074    0.432   -0.358    0.000  3.747  0.067 
 O3 #11     C5 #5       3.627   -0.064    0.100   -0.164  -26.549  3.747  0.067 
 O3 #11     O1 #6       3.172   -0.019    0.285   -0.304   31.599  3.526  0.076 
 O4 #12     C1 #1       3.018    0.399    0.975   -0.576    0.000  3.771  0.068 
 O4 #12     C3 #3       3.734   -0.068    0.077   -0.145    0.000  3.771  0.068 
 O4 #12     C4 #4       4.306   -0.045    0.012   -0.057   -1.737  3.771  0.068 
 O4 #12     C5 #5       3.466   -0.040    0.196   -0.236  -20.949  3.771  0.068 
 O4 #12     O1 #6       3.027    0.116    0.552   -0.436   24.960  3.558  0.076 
 O4 #12     C6 #7       4.363   -0.042    0.010   -0.052   -9.060  3.771  0.068 
 C9 #13     C1 #1       4.396   -0.050    0.016   -0.066    0.000  3.938  0.068 
 C9 #13     C2 #2       3.717   -0.057    0.141   -0.198    0.981  3.938  0.068 
 C9 #13     O1 #6       3.793   -0.068    0.063   -0.131  -13.014  3.771  0.068 
 C9 #13     O3 #11      2.647    2.131    3.389   -1.257  -14.740  3.747  0.067 
 C10 #14    C2 #2       3.621   -0.035    0.208   -0.243    2.398  3.961  0.068 
 C10 #14    C5 #5       2.907    1.390    2.393   -1.003   28.976  3.961  0.068 
 C10 #14    O1 #6       4.345   -0.044    0.012   -0.056  -27.109  3.799  0.067 
 C10 #14    C7 #8       4.060   -0.066    0.049   -0.115   15.089  3.961  0.068 
 C10 #14    O2 #9       2.668    2.288    3.603   -1.314  -43.827  3.799  0.067 
 O5 #15     C1 #1       3.218    0.074    0.432   -0.358    0.000  3.747  0.067 
 O5 #15     C3 #3       3.797   -0.066    0.056   -0.122    0.000  3.747  0.067 
 O5 #15     C5 #5       3.627   -0.064    0.100   -0.164  -26.549  3.747  0.067 
 O5 #15     O2 #9       3.172   -0.019    0.285   -0.304   31.599  3.526  0.076 
 O6 #16     C1 #1       3.734   -0.068    0.077   -0.145    0.000  3.771  0.068 
 O6 #16     C2 #2       4.306   -0.045    0.012   -0.057   -1.737  3.771  0.068 
 O6 #16     C3 #3       3.018    0.400    0.976   -0.576    0.000  3.771  0.068 
 O6 #16     C5 #5       3.466   -0.040    0.196   -0.236  -20.949  3.771  0.068 
 O6 #16     C7 #8       4.363   -0.042    0.010   -0.052   -9.060  3.771  0.068 
 O6 #16     O2 #9       3.027    0.116    0.552   -0.436   24.960  3.558  0.076 
 C11 #17    C3 #3       4.396   -0.050    0.016   -0.066    0.000  3.938  0.068 
 C11 #17    C4 #4       3.717   -0.057    0.141   -0.198    0.981  3.938  0.068 
 C11 #17    O2 #9       3.793   -0.068    0.063   -0.131  -13.014  3.771  0.068 
 C11 #17    O5 #15      2.647    2.131    3.389   -1.257  -14.741  3.747  0.067 
 H1 #18     C3 #3       3.032    0.056    0.228   -0.171    0.000  3.599  0.028 
 H1 #18     O1 #6       3.161   -0.031    0.067   -0.098    0.000  3.325  0.035 
 H1 #18     O2 #9       3.170   -0.032    0.064   -0.096    0.000  3.325  0.035 
 H1 #18     C8 #10      3.282   -0.009    0.098   -0.106    0.000  3.633  0.027 
 H1 #18     O4 #12      3.118   -0.028    0.079   -0.107    0.000  3.325  0.035 
 H1 #18     C10 #14     3.250   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H1 #18     O5 #15      3.372   -0.035    0.025   -0.060    0.000  3.280  0.036 
 H2 #19     C4 #4       2.387    1.719    2.510   -0.791    0.000  3.599  0.028 
 H2 #19     C5 #5       3.168    0.007    0.136   -0.129    0.000  3.599  0.028 
 H2 #19     O3 #11      2.920   -0.001    0.153   -0.154    0.000  3.280  0.036 
 H2 #19     O4 #12      2.921    0.011    0.175   -0.164    0.000  3.325  0.035 
 H2 #19     C10 #14     3.912   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H2 #19     H1 #18      2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H3 #20     C1 #1       3.032    0.056    0.228   -0.171    0.000  3.599  0.028 
 H3 #20     O1 #6       3.170   -0.032    0.064   -0.096    0.000  3.325  0.035 
 H3 #20     O2 #9       3.161   -0.031    0.067   -0.098    0.000  3.325  0.035 
 H3 #20     C8 #10      3.250   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H3 #20     O3 #11      3.372   -0.035    0.025   -0.060    0.000  3.280  0.036 
 H3 #20     C10 #14     3.282   -0.009    0.098   -0.106    0.000  3.633  0.027 
 H3 #20     O6 #16      3.117   -0.028    0.079   -0.107    0.000  3.325  0.035 
 H3 #20     H2 #19      2.890   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H4 #21     C2 #2       2.387    1.719    2.510   -0.791    0.000  3.599  0.028 
 H4 #21     C5 #5       3.168    0.007    0.136   -0.129    0.000  3.599  0.028 
 H4 #21     C8 #10      3.912   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H4 #21     O5 #15      2.920   -0.001    0.153   -0.154    0.000  3.280  0.036 
 H4 #21     O6 #16      2.921    0.011    0.175   -0.164    0.000  3.325  0.035 
 H4 #21     H1 #18      2.890   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H4 #21     H2 #19      2.114    0.635    1.023   -0.388    0.000  2.970  0.022 
 H4 #21     H3 #20      2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H5 #22     C3 #3       3.665   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H5 #22     C5 #5       2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H5 #22     O2 #9       2.754    0.107    0.347   -0.240    0.000  3.325  0.035 
 H6 #23     C5 #5       3.233   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H6 #23     O2 #9       3.261   -0.035    0.045   -0.080    0.000  3.325  0.035 
 H7 #24     C5 #5       3.233   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H7 #24     O1 #6       3.261   -0.035    0.045   -0.080    0.000  3.325  0.035 
 H7 #24     H5 #22      2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H7 #24     H6 #23      2.737   -0.013    0.060   -0.073    0.000  2.970  0.022 
 H8 #25     C1 #1       3.665   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H8 #25     C5 #5       2.800    0.261    0.547   -0.286    0.000  3.599  0.028 
 H8 #25     O1 #6       2.754    0.107    0.347   -0.240    0.000  3.325  0.035 
 H8 #25     H5 #22      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #25     H6 #23      2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H9 #26     O1 #6       3.440   -0.034    0.023   -0.056    0.000  3.325  0.035 
 H9 #26     C8 #10      2.633    0.657    1.097   -0.440    0.000  3.633  0.027 
 H9 #26     O3 #11      2.638    0.196    0.493   -0.297    0.000  3.280  0.036 
 H10 #27    C8 #10      3.261   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H11 #28    C8 #10      2.660    0.580    0.992   -0.412    0.000  3.633  0.027 
 H11 #28    O3 #11      2.649    0.182    0.472   -0.290    0.000  3.280  0.036 
 H12 #29    C10 #14     3.261   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H13 #30    C10 #14     2.660    0.580    0.992   -0.412    0.000  3.633  0.027 
 H13 #30    O5 #15      2.649    0.182    0.472   -0.290    0.000  3.280  0.036 
 H14 #31    O2 #9       3.440   -0.034    0.023   -0.056    0.000  3.325  0.035 
 H14 #31    C10 #14     2.633    0.657    1.097   -0.440    0.000  3.633  0.027 
 H14 #31    O5 #15      2.638    0.196    0.493   -0.297    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIXWAH

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         7    O4 #4         6
 C1 #5         1    C2 #6         1    C3 #7         1    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        3    H1 #12       21
 H11 #13       5    H12 #14       5    H2 #15        5    H31 #16       5
 H32 #17       5    H4 #18        5    H51 #19       5    H52 #20       5
 H6 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OC=O   O3 #3       O=CO   O4 #4       OC=O
 C1 #5       CR     C2 #6       CR     C3 #7       CR     C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      COOO   H1 #12      HOR 
 H11 #13     HC     H12 #14     HC     H2 #15      HC     H31 #16     HC  
 H32 #17     HC     H4 #18      HC     H51 #19     HC     H52 #20     HC  
 H6 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.680    O2 #2     -0.430    O3 #3     -0.570    O4 #4     -0.430
 C1 #5      0.000    C2 #6      0.280    C3 #7      0.000    C4 #8      0.280
 C5 #9      0.000    C6 #10     0.280    C7 #11     0.870    H1 #12     0.400
 H11 #13    0.000    H12 #14    0.000    H2 #15     0.000    H31 #16    0.000
 H32 #17    0.000    H4 #18     0.000    H51 #19    0.000    H52 #20    0.000
 H6 #21     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    H1 #12     0.000
 H11 #13    0.000    H12 #14    0.000    H2 #15     0.000    H31 #16    0.000
 H32 #17    0.000    H4 #18     0.000    H51 #19    0.000    H52 #20    0.000
 H6 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -15.95417
 
 Bond Stretching          1.05274
 Angle Bending           13.26799
 Out-of-Plane Bending     0.04479
 Stretch-Bend             0.19683
 Bond Torsion
     Rotatable Bonds      0.42604
     Ring Bonds           0.32597
     Total Torsion        0.75201
 Nonbonded
     vdW Repulsion       35.42904
     vdW Attraction     -21.65724
     Net vdW             13.77180
 Electrostatic          -45.04032
 
     RMS gradient =  1.84E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C4 #8          6    1     0      1.423    1.418    0.005     0.009     5.047
 O1 #1      H1 #12         6   21     0      0.973    0.972    0.001     0.001     7.794
 O2 #2      C6 #10         6    1     0      1.436    1.418    0.018     0.110     5.047
 O2 #2      C7 #11         6    3     0      1.366    1.355    0.011     0.045     5.801
 O3 #3      C7 #11         7    3     0      1.224    1.222    0.002     0.004    12.950
 O4 #4      C2 #6          6    1     0      1.436    1.418    0.018     0.110     5.047
 O4 #4      C7 #11         6    3     0      1.364    1.355    0.009     0.030     5.801
 C1 #5      C2 #6          1    1     0      1.508    1.508    0.000     0.000     4.258
 C1 #5      C6 #10         1    1     0      1.508    1.508    0.000     0.000     4.258
 C1 #5      H11 #13        1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #5      H12 #14        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #6      C3 #7          1    1     0      1.535    1.508    0.027     0.208     4.258
 C2 #6      H2 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #7      C4 #8          1    1     0      1.531    1.508    0.023     0.157     4.258
 C3 #7      H31 #16        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #7      H32 #17        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #8      C5 #9          1    1     0      1.531    1.508    0.023     0.152     4.258
 C4 #8      H4 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #9      C6 #10         1    1     0      1.534    1.508    0.026     0.192     4.258
 C5 #9      H51 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #9      H52 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #10     H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.0527


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   O1 #1      H1     1    6   21    0     108.694    106.503      2.191      0.082      0.793
 C6   O2 #2      C7     1    6    3    0     123.017    108.055     14.962      4.056      0.923
 C2   O4 #4      C7     1    6    3    0     122.937    108.055     14.882      4.016      0.923
 C2   C1 #5      C6     1    1    1    0     105.071    109.608     -4.537      0.396      0.851
 C2   C1 #5      H11    1    1    5    0     109.715    110.549     -0.834      0.010      0.636
 C2   C1 #5      H12    1    1    5    0     111.911    110.549      1.362      0.026      0.636
 C6   C1 #5      H11    1    1    5    0     109.693    110.549     -0.856      0.010      0.636
 C6   C1 #5      H12    1    1    5    0     111.882    110.549      1.333      0.025      0.636
 H11  C1 #5      H12    5    1    5    0     108.523    108.836     -0.313      0.001      0.516
 O4   C2 #6      C1     6    1    1    0     109.429    108.133      1.296      0.036      0.992
 O4   C2 #6      C3     6    1    1    0     111.057    108.133      2.924      0.182      0.992
 O4   C2 #6      H2     6    1    5    0     106.423    108.577     -2.154      0.081      0.781
 C1   C2 #6      C3     1    1    1    0     112.007    109.608      2.399      0.106      0.851
 C1   C2 #6      H2     1    1    5    0     109.135    110.549     -1.414      0.028      0.636
 C3   C2 #6      H2     1    1    5    0     108.614    110.549     -1.935      0.053      0.636
 C2   C3 #7      C4     1    1    1    0     113.455    109.608      3.847      0.269      0.851
 C2   C3 #7      H31    1    1    5    0     109.035    110.549     -1.514      0.032      0.636
 C2   C3 #7      H32    1    1    5    0     108.302    110.549     -2.247      0.071      0.636
 C4   C3 #7      H31    1    1    5    0     109.309    110.549     -1.240      0.022      0.636
 C4   C3 #7      H32    1    1    5    0     108.632    110.549     -1.917      0.052      0.636
 H31  C3 #7      H32    5    1    5    0     107.964    108.836     -0.872      0.009      0.516
 O1   C4 #8      C3     6    1    1    0     108.658    108.133      0.525      0.006      0.992
 O1   C4 #8      C5     6    1    1    0     110.285    108.133      2.152      0.099      0.992
 O1   C4 #8      H4     6    1    5    0     106.307    108.577     -2.270      0.090      0.781
 C3   C4 #8      C5     1    1    1    0     112.575    109.608      2.967      0.161      0.851
 C3   C4 #8      H4     1    1    5    0     109.181    110.549     -1.368      0.026      0.636
 C5   C4 #8      H4     1    1    5    0     109.632    110.549     -0.917      0.012      0.636
 C4   C5 #9      C6     1    1    1    0     113.166    109.608      3.558      0.230      0.851
 C4   C5 #9      H51    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 C4   C5 #9      H52    1    1    5    0     108.703    110.549     -1.846      0.048      0.636
 C6   C5 #9      H51    1    1    5    0     109.064    110.549     -1.485      0.031      0.636
 C6   C5 #9      H52    1    1    5    0     108.401    110.549     -2.148      0.065      0.636
 H51  C5 #9      H52    5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 O2   C6 #10     C1     6    1    1    0     109.895    108.133      1.762      0.067      0.992
 O2   C6 #10     C5     6    1    1    0     110.380    108.133      2.247      0.108      0.992
 O2   C6 #10     H6     6    1    5    0     106.531    108.577     -2.046      0.073      0.781
 C1   C6 #10     C5     1    1    1    0     112.008    109.608      2.400      0.106      0.851
 C1   C6 #10     H6     1    1    5    0     109.169    110.549     -1.380      0.027      0.636
 C5   C6 #10     H6     1    1    5    0     108.691    110.549     -1.858      0.049      0.636
 O2   C7 #11     O3     6    3    7    0     121.368    124.425     -3.057      0.242      1.155
 O2   C7 #11     O4     6    3    6    0     116.789    109.094      7.695      2.061      1.678
 O3   C7 #11     O4     7    3    6    0     121.790    124.425     -2.635      0.179      1.155

     TOTAL ANGLE STRAIN ENERGY =    13.2680


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   O1 #1      H1     1    6   21    0     108.694      2.191      0.005      0.007      0.256
 H1   O1 #1      C4    21    6    1    0     108.694      2.191      0.001      0.001      0.143
 C6   O2 #2      C7     1    6    3    0     123.017     14.962      0.018     -0.102     -0.153
 C7   O2 #2      C6     3    6    1    0     123.017     14.962      0.011      0.100      0.252
 C2   O4 #4      C7     1    6    3    0     122.937     14.882      0.018     -0.101     -0.153
 C7   O4 #4      C2     3    6    1    0     122.937     14.882      0.009      0.081      0.252
 C2   C1 #5      C6     1    1    1    0     105.071     -4.537      0.000     -0.001      0.206
 C6   C1 #5      C2     1    1    1    0     105.071     -4.537      0.000     -0.001      0.206
 C2   C1 #5      H11    1    1    5    0     109.715     -0.834      0.000      0.000      0.227
 H11  C1 #5      C2     5    1    1    0     109.715     -0.834      0.004     -0.001      0.070
 C2   C1 #5      H12    1    1    5    0     111.911      1.362      0.000      0.000      0.227
 H12  C1 #5      C2     5    1    1    0     111.911      1.362      0.002      0.000      0.070
 C6   C1 #5      H11    1    1    5    0     109.693     -0.856      0.000      0.000      0.227
 H11  C1 #5      C6     5    1    1    0     109.693     -0.856      0.004     -0.001      0.070
 C6   C1 #5      H12    1    1    5    0     111.882      1.333      0.000      0.000      0.227
 H12  C1 #5      C6     5    1    1    0     111.882      1.333      0.002      0.000      0.070
 H11  C1 #5      H12    5    1    5    0     108.523     -0.313      0.004      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     108.523     -0.313      0.002      0.000      0.115
 O4   C2 #6      C1     6    1    1    0     109.429      1.296      0.018      0.024      0.417
 C1   C2 #6      O4     1    1    6    0     109.429      1.296      0.000      0.000      0.173
 O4   C2 #6      C3     6    1    1    0     111.057      2.924      0.018      0.054      0.417
 C3   C2 #6      O4     1    1    6    0     111.057      2.924      0.027      0.034      0.173
 O4   C2 #6      H2     6    1    5    0     106.423     -2.154      0.018     -0.042      0.436
 H2   C2 #6      O4     5    1    6    0     106.423     -2.154      0.003      0.000      0.013
 C1   C2 #6      C3     1    1    1    0     112.007      2.399      0.000      0.000      0.206
 C3   C2 #6      C1     1    1    1    0     112.007      2.399      0.027      0.033      0.206
 C1   C2 #6      H2     1    1    5    0     109.135     -1.414      0.000      0.000      0.227
 H2   C2 #6      C1     5    1    1    0     109.135     -1.414      0.003     -0.001      0.070
 C3   C2 #6      H2     1    1    5    0     108.614     -1.935      0.027     -0.030      0.227
 H2   C2 #6      C3     5    1    1    0     108.614     -1.935      0.003     -0.001      0.070
 C2   C3 #7      C4     1    1    1    0     113.455      3.847      0.027      0.053      0.206
 C4   C3 #7      C2     1    1    1    0     113.455      3.847      0.023      0.046      0.206
 C2   C3 #7      H31    1    1    5    0     109.035     -1.514      0.027     -0.023      0.227
 H31  C3 #7      C2     5    1    1    0     109.035     -1.514      0.004     -0.001      0.070
 C2   C3 #7      H32    1    1    5    0     108.302     -2.247      0.027     -0.034      0.227
 H32  C3 #7      C2     5    1    1    0     108.302     -2.247      0.004     -0.002      0.070
 C4   C3 #7      H31    1    1    5    0     109.309     -1.240      0.023     -0.016      0.227
 H31  C3 #7      C4     5    1    1    0     109.309     -1.240      0.004     -0.001      0.070
 C4   C3 #7      H32    1    1    5    0     108.632     -1.917      0.023     -0.025      0.227
 H32  C3 #7      C4     5    1    1    0     108.632     -1.917      0.004     -0.001      0.070
 H31  C3 #7      H32    5    1    5    0     107.964     -0.872      0.004     -0.001      0.115
 H32  C3 #7      H31    5    1    5    0     107.964     -0.872      0.004     -0.001      0.115
 O1   C4 #8      C3     6    1    1    0     108.658      0.525      0.005      0.003      0.417
 C3   C4 #8      O1     1    1    6    0     108.658      0.525      0.023      0.005      0.173
 O1   C4 #8      C5     6    1    1    0     110.285      2.152      0.005      0.011      0.417
 C5   C4 #8      O1     1    1    6    0     110.285      2.152      0.023      0.021      0.173
 O1   C4 #8      H4     6    1    5    0     106.307     -2.270      0.005     -0.012      0.436
 H4   C4 #8      O1     5    1    6    0     106.307     -2.270      0.003      0.000      0.013
 C3   C4 #8      C5     1    1    1    0     112.575      2.967      0.023      0.036      0.206
 C5   C4 #8      C3     1    1    1    0     112.575      2.967      0.023      0.035      0.206
 C3   C4 #8      H4     1    1    5    0     109.181     -1.368      0.023     -0.018      0.227
 H4   C4 #8      C3     5    1    1    0     109.181     -1.368      0.003     -0.001      0.070
 C5   C4 #8      H4     1    1    5    0     109.632     -0.917      0.023     -0.012      0.227
 H4   C4 #8      C5     5    1    1    0     109.632     -0.917      0.003      0.000      0.070
 C4   C5 #9      C6     1    1    1    0     113.166      3.558      0.023      0.042      0.206
 C6   C5 #9      C4     1    1    1    0     113.166      3.558      0.026      0.047      0.206
 C4   C5 #9      H51    1    1    5    0     109.463     -1.086      0.023     -0.014      0.227
 H51  C5 #9      C4     5    1    1    0     109.463     -1.086      0.003     -0.001      0.070
 C4   C5 #9      H52    1    1    5    0     108.703     -1.846      0.023     -0.024      0.227
 H52  C5 #9      C4     5    1    1    0     108.703     -1.846      0.004     -0.001      0.070
 C6   C5 #9      H51    1    1    5    0     109.064     -1.485      0.026     -0.022      0.227
 H51  C5 #9      C6     5    1    1    0     109.064     -1.485      0.003     -0.001      0.070
 C6   C5 #9      H52    1    1    5    0     108.401     -2.148      0.026     -0.031      0.227
 H52  C5 #9      C6     5    1    1    0     108.401     -2.148      0.004     -0.002      0.070
 H51  C5 #9      H52    5    1    5    0     107.907     -0.929      0.003     -0.001      0.115
 H52  C5 #9      H51    5    1    5    0     107.907     -0.929      0.004     -0.001      0.115
 O2   C6 #10     C1     6    1    1    0     109.895      1.762      0.018      0.033      0.417
 C1   C6 #10     O2     1    1    6    0     109.895      1.762      0.000      0.000      0.173
 O2   C6 #10     C5     6    1    1    0     110.380      2.247      0.018      0.042      0.417
 C5   C6 #10     O2     1    1    6    0     110.380      2.247      0.026      0.025      0.173
 O2   C6 #10     H6     6    1    5    0     106.531     -2.046      0.018     -0.040      0.436
 H6   C6 #10     O2     5    1    6    0     106.531     -2.046      0.003      0.000      0.013
 C1   C6 #10     C5     1    1    1    0     112.008      2.400      0.000      0.001      0.206
 C5   C6 #10     C1     1    1    1    0     112.008      2.400      0.026      0.032      0.206
 C1   C6 #10     H6     1    1    5    0     109.169     -1.380      0.000      0.000      0.227
 H6   C6 #10     C1     5    1    1    0     109.169     -1.380      0.003     -0.001      0.070
 C5   C6 #10     H6     1    1    5    0     108.691     -1.858      0.026     -0.027      0.227
 H6   C6 #10     C5     5    1    1    0     108.691     -1.858      0.003     -0.001      0.070
 O2   C7 #11     O3     6    3    7    0     121.368     -3.057      0.011     -0.040      0.494
 O3   C7 #11     O2     7    3    6    0     121.368     -3.057      0.002     -0.010      0.578
 O2   C7 #11     O4     6    3    6    0     116.789      7.695      0.011      0.061      0.300
 O4   C7 #11     O2     6    3    6    0     116.789      7.695      0.009      0.050      0.300
 O3   C7 #11     O4     7    3    6    0     121.790     -2.635      0.002     -0.008      0.578
 O4   C7 #11     O3     6    3    7    0     121.790     -2.635      0.009     -0.028      0.494

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1968


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   C7   O3   O4 #4          6  3  7  6         2.318       0.015      0.130
 O2   C7   O4   O3 #3          6  3  6  7        -2.217       0.014      0.130
 O3   C7   O4   O2 #2          7  3  6  6         2.329       0.015      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0448


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C4 #8      C3 #7      C2        6   1   1   1     0     -80.612     1.436  -0.688   1.757   0.477
 O1   C4 #8      C3 #7      H31       6   1   1   5     0      41.307    -0.044  -0.654   1.072   0.279
 O1   C4 #8      C3 #7      H32       6   1   1   5     0     158.889     0.194  -0.654   1.072   0.279
 O1   C4 #8      C5 #9      C6        6   1   1   1     0      79.410     1.403  -0.688   1.757   0.477
 O1   C4 #8      C5 #9      H51       6   1   1   5     0     -42.461    -0.025  -0.654   1.072   0.279
 O1   C4 #8      C5 #9      H52       6   1   1   5     0    -160.102     0.174  -0.654   1.072   0.279
 O2   C6 #10     C1 #5      C2        6   1   1   1     0      58.896     0.767  -0.688   1.757   0.477
 O2   C6 #10     C1 #5      H11       6   1   1   5     0     -58.973     0.292  -0.654   1.072   0.279
 O2   C6 #10     C1 #5      H12       6   1   1   5     0    -179.462     0.000  -0.654   1.072   0.279
 O2   C6 #10     C5 #9      C4        6   1   1   1     0     -67.439     1.040  -0.688   1.757   0.477
 O2   C6 #10     C5 #9      H51       6   1   1   5     0      54.655     0.203  -0.654   1.072   0.279
 O2   C6 #10     C5 #9      H52       6   1   1   5     0     171.901     0.030  -0.654   1.072   0.279
 O2   C7 #11     O4 #4      C2        6   3   6   1     0      -3.172     0.017   0.000   5.500   0.000
 O3   C7 #11     O2 #2      C6        7   3   6   1     0     179.283     0.001   0.682   7.184  -0.935
 O3   C7 #11     O4 #4      C2        7   3   6   1     0     179.437     0.001   0.682   7.184  -0.935
 O4   C2 #6      C1 #5      C6        6   1   1   1     0     -59.904     0.799  -0.688   1.757   0.477
 O4   C2 #6      C1 #5      H11       6   1   1   5     0      57.949     0.270  -0.654   1.072   0.279
 O4   C2 #6      C1 #5      H12       6   1   1   5     0     178.472     0.001  -0.654   1.072   0.279
 O4   C2 #6      C3 #7      C4        6   1   1   1     0      68.064     1.060  -0.688   1.757   0.477
 O4   C2 #6      C3 #7      H31       6   1   1   5     0     -54.008     0.189  -0.654   1.072   0.279
 O4   C2 #6      C3 #7      H32       6   1   1   5     0    -171.250     0.035  -0.654   1.072   0.279
 O4   C7 #11     O2 #2      C6        6   3   6   1     0       1.880     0.006   0.000   5.500   0.000
 C1   C2 #6      O4 #4      C7        1   1   6   3     0      34.079    -0.374  -0.547   0.000   0.320
 C1   C2 #6      C3 #7      C4        1   1   1   1     0     -54.623     0.541   0.103   0.681   0.332
 C1   C2 #6      C3 #7      H31       1   1   1   5     0    -176.695     0.000   0.639  -0.630   0.264
 C1   C2 #6      C3 #7      H32       1   1   1   5     0      66.063    -0.071   0.639  -0.630   0.264
 C1   C6 #10     O2 #2      C7        1   1   6   3     0     -31.731    -0.361  -0.547   0.000   0.320
 C1   C6 #10     C5 #9      C4        1   1   1   1     0      55.361     0.547   0.103   0.681   0.332
 C1   C6 #10     C5 #9      H51       1   1   1   5     0     177.456     0.000   0.639  -0.630   0.264
 C1   C6 #10     C5 #9      H52       1   1   1   5     0     -65.298    -0.062   0.639  -0.630   0.264
 C2   C1 #5      C6 #10     C5        1   1   1   1     0     -64.180     0.630   0.103   0.681   0.332
 C2   C1 #5      C6 #10     H6        1   1   1   5     0     175.393     0.001   0.639  -0.630   0.264
 C2   C3 #7      C4 #8      C5        1   1   1   1     0      41.845     0.462   0.103   0.681   0.332
 C2   C3 #7      C4 #8      H4        1   1   1   5     0     163.842     0.008   0.639  -0.630   0.264
 C3   C2 #6      O4 #4      C7        1   1   6   3     0     -90.085    -0.112  -0.547   0.000   0.320
 C3   C2 #6      C1 #5      C6        1   1   1   1     0      63.703     0.625   0.103   0.681   0.332
 C3   C2 #6      C1 #5      H11       1   1   1   5     0    -178.444     0.000   0.639  -0.630   0.264
 C3   C2 #6      C1 #5      H12       1   1   1   5     0     -57.921     0.038   0.639  -0.630   0.264
 C3   C4 #8      O1 #1      H1        1   1   6  21     0    -178.409     0.001   0.000   0.270   0.237
 C3   C4 #8      C5 #9      C6        1   1   1   1     0     -42.126     0.464   0.103   0.681   0.332
 C3   C4 #8      C5 #9      H51       1   1   1   5     0    -163.998     0.008   0.639  -0.630   0.264
 C3   C4 #8      C5 #9      H52       1   1   1   5     0      78.362    -0.164   0.639  -0.630   0.264
 C4   C3 #7      C2 #6      H2        1   1   1   5     0    -175.233     0.001   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     H6        1   1   1   5     0     176.066     0.001   0.639  -0.630   0.264
 C5   C4 #8      O1 #1      H1        1   1   6  21     0      57.757     0.194   0.000   0.270   0.237
 C5   C4 #8      C3 #7      H31       1   1   1   5     0     163.764     0.008   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H32       1   1   1   5     0     -78.654    -0.165   0.639  -0.630   0.264
 C5   C6 #10     O2 #2      C7        1   1   6   3     0      92.296    -0.083  -0.547   0.000   0.320
 C5   C6 #10     C1 #5      H11       1   1   1   5     0     177.952     0.000   0.639  -0.630   0.264
 C5   C6 #10     C1 #5      H12       1   1   1   5     0      57.463     0.045   0.639  -0.630   0.264
 C6   C1 #5      C2 #6      H2        1   1   1   5     0    -175.990     0.001   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H4        1   1   1   5     0    -163.867     0.008   0.639  -0.630   0.264
 C7   O2 #2      C6 #10     H6        3   6   1   5     0    -149.873    -0.114   0.572   0.000  -0.304
 C7   O4 #4      C2 #6      H2        3   6   1   5     0     151.876    -0.103   0.572   0.000  -0.304
 H1   O1 #1      C4 #8      H4       21   6   1   5     0     -61.016     0.231   0.596  -0.276   0.346
 H11  C1 #5      C2 #6      H2        5   1   1   5     0     -58.136    -0.782   0.284  -1.386   0.314
 H11  C1 #5      C6 #10     H6        5   1   1   5     0      57.525    -0.767   0.284  -1.386   0.314
 H12  C1 #5      C2 #6      H2        5   1   1   5     0      62.387    -0.879   0.284  -1.386   0.314
 H12  C1 #5      C6 #10     H6        5   1   1   5     0     -62.965    -0.891   0.284  -1.386   0.314
 H2   C2 #6      C3 #7      H31       5   1   1   5     0      62.695    -0.886   0.284  -1.386   0.314
 H2   C2 #6      C3 #7      H32       5   1   1   5     0     -54.548    -0.689   0.284  -1.386   0.314
 H31  C3 #7      C4 #8      H4        5   1   1   5     0     -74.239    -1.062   0.284  -1.386   0.314
 H32  C3 #7      C4 #8      H4        5   1   1   5     0      43.343    -0.352   0.284  -1.386   0.314
 H4   C4 #8      C5 #9      H51       5   1   1   5     0      74.261    -1.062   0.284  -1.386   0.314
 H4   C4 #8      C5 #9      H52       5   1   1   5     0     -43.379    -0.353   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H6        5   1   1   5     0     -61.839    -0.868   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H6        5   1   1   5     0      55.407    -0.712   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.7520


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -30.842    13.772    35.429   -21.657   -45.040     0.426

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.977    0.182    0.668   -0.486   32.074  3.558  0.076 
 O3 #3      O1 #1       3.560   -0.076    0.067   -0.143   35.650  3.526  0.076 
 O4 #4      O1 #1       2.993    0.159    0.628   -0.469   31.904  3.558  0.076 
 C1 #5      O1 #1       3.814   -0.067    0.059   -0.126    0.000  3.771  0.068 
 C1 #5      O3 #3       3.986   -0.059    0.030   -0.089    0.000  3.747  0.067 
 C2 #6      O1 #1       3.151    0.168    0.605   -0.437  -14.816  3.771  0.068 
 C2 #6      O2 #2       2.761    1.436    2.457   -1.021  -10.669  3.771  0.068 
 C2 #6      O3 #3       3.581   -0.061    0.118   -0.179  -10.948  3.747  0.067 
 C3 #7      O2 #2       3.438   -0.032    0.215   -0.248    0.000  3.771  0.068 
 C4 #8      O2 #2       3.047    0.337    0.879   -0.542   -9.681  3.771  0.068 
 C4 #8      O3 #3       4.283   -0.044    0.012   -0.055  -12.231  3.747  0.067 
 C4 #8      O4 #4       3.072    0.289    0.803   -0.514   -9.604  3.771  0.068 
 C4 #8      C1 #5       2.999    0.858    1.649   -0.791    0.000  3.938  0.068 
 C5 #9      O4 #4       3.459   -0.038    0.200   -0.239    0.000  3.771  0.068 
 C5 #9      C2 #6       2.910    1.278    2.238   -0.961    0.000  3.938  0.068 
 C6 #10     O1 #1       3.159    0.157    0.586   -0.429  -14.776  3.771  0.068 
 C6 #10     O3 #3       3.580   -0.061    0.119   -0.179  -10.951  3.747  0.067 
 C6 #10     O4 #4       2.763    1.423    2.439   -1.016  -10.661  3.771  0.068 
 C6 #10     C3 #7       2.905    1.304    2.275   -0.971    0.000  3.938  0.068 
 C7 #11     O1 #1       2.912    0.779    1.531   -0.753  -66.332  3.799  0.067 
 C7 #11     C1 #5       2.795    2.195    3.483   -1.288    0.000  3.961  0.068 
 C7 #11     C3 #7       3.288    0.196    0.650   -0.455    0.000  3.961  0.068 
 C7 #11     C4 #8       3.297    0.184    0.631   -0.447   24.171  3.961  0.068 
 C7 #11     C5 #9       3.298    0.183    0.629   -0.446    0.000  3.961  0.068 
 H1 #12     C3 #7       3.252   -0.033    0.036   -0.069    0.000  3.276  0.033 
 H1 #12     C5 #9       2.575    0.262    0.577   -0.315    0.000  3.276  0.033 
 H1 #12     C6 #10      3.497   -0.029    0.014   -0.043   10.485  3.276  0.033 
 H1 #12     C7 #11      3.459   -0.030    0.018   -0.048   32.928  3.299  0.033 
 H11 #13    O2 #2       2.656    0.216    0.519   -0.304    0.000  3.325  0.035 
 H11 #13    O4 #4       2.639    0.239    0.555   -0.316    0.000  3.325  0.035 
 H11 #13    C3 #7       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H11 #13    C5 #9       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #13    C7 #11      2.921    0.150    0.376   -0.226    0.000  3.633  0.027 
 H12 #14    O2 #2       3.374   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H12 #14    O4 #4       3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H12 #14    C3 #7       2.781    0.290    0.589   -0.299    0.000  3.599  0.028 
 H12 #14    C4 #8       3.311   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H12 #14    C5 #9       2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H12 #14    C7 #11      3.867   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H2 #15     C4 #8       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2 #15     C6 #10      3.363   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H2 #15     C7 #11      3.274   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H2 #15     H11 #13     2.453    0.070    0.219   -0.150    0.000  2.970  0.022 
 H2 #15     H12 #14     2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H31 #16    O1 #1       2.512    0.498    0.932   -0.434    0.000  3.325  0.035 
 H31 #16    O4 #4       2.653    0.219    0.525   -0.306    0.000  3.325  0.035 
 H31 #16    C1 #5       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H31 #16    C5 #9       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H31 #16    C6 #10      3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H31 #16    C7 #11      3.622   -0.027    0.029   -0.056    0.000  3.633  0.027 
 H31 #16    H2 #15      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H32 #17    O1 #1       3.313   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H32 #17    O4 #4       3.373   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H32 #17    C1 #5       2.799    0.263    0.549   -0.287    0.000  3.599  0.028 
 H32 #17    C5 #9       2.932    0.120    0.332   -0.212    0.000  3.599  0.028 
 H32 #17    C6 #10      3.402   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H32 #17    H12 #14     2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H32 #17    H2 #15      2.424    0.089    0.250   -0.161    0.000  2.970  0.022 
 H4 #18     C1 #5       3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H4 #18     C2 #6       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H4 #18     C6 #10      3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H4 #18     H1 #12      2.278    0.088    0.246   -0.159    0.000  2.792  0.021 
 H4 #18     H31 #16     2.577    0.015    0.124   -0.109    0.000  2.970  0.022 
 H4 #18     H32 #17     2.369    0.135    0.322   -0.187    0.000  2.970  0.022 
 H51 #19    O1 #1       2.554    0.396    0.786   -0.390    0.000  3.325  0.035 
 H51 #19    O2 #2       2.644    0.232    0.544   -0.312    0.000  3.325  0.035 
 H51 #19    C1 #5       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H51 #19    C2 #6       3.857   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H51 #19    C3 #7       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H51 #19    C7 #11      3.641   -0.027    0.027   -0.054    0.000  3.633  0.027 
 H51 #19    H1 #12      2.286    0.082    0.237   -0.155    0.000  2.792  0.021 
 H51 #19    H4 #18      2.585    0.013    0.120   -0.107    0.000  2.970  0.022 
 H52 #20    O1 #1       3.334   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H52 #20    O2 #2       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H52 #20    C1 #5       2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H52 #20    C2 #6       3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H52 #20    C3 #7       2.931    0.121    0.334   -0.213    0.000  3.599  0.028 
 H52 #20    H12 #14     2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H52 #20    H32 #17     2.901   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H52 #20    H4 #18      2.377    0.127    0.310   -0.183    0.000  2.970  0.022 
 H6 #21     C2 #6       3.363   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H6 #21     C4 #8       3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H6 #21     C7 #11      3.271   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H6 #21     H11 #13     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H6 #21     H12 #14     2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H6 #21     H51 #19     2.483    0.052    0.191   -0.138    0.000  2.970  0.022 
 H6 #21     H52 #20     2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIYNUT

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  0 PI electrons
       PI PAIR ON O OR S          14
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    O1 #2         7    N1 #3        65    N2 #4        65
 C1 #5        64    C2 #6        64    C3 #7         3    C3B #8        3
 C2B #9       64    O1B #10       7    C1B #11      64    N1B #12      65
 N2B #13      65    S1B #14      44
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   O1 #2       O=CR   N1 #3       N5A    N2 #4       N5A 
 C1 #5       C5B    C2 #6       C5B    C3 #7       C=OR   C3B #8      C=OR
 C2B #9      C5B    O1B #10     O=CR   C1B #11     C5B    N1B #12     N5A 
 N2B #13     N5A    S1B #14     STHI
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.441    O1 #2     -0.570    N1 #3     -0.510    N2 #4     -0.510
 C1 #5      0.203    C2 #6      0.203    C3 #7      0.742    C3B #8     0.742
 C2B #9     0.203    O1B #10   -0.570    C1B #11    0.203    N1B #12   -0.510
 N2B #13   -0.510    S1B #14    0.441
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C3B #8     0.000
 C2B #9     0.000    O1B #10    0.000    C1B #11    0.000    N1B #12    0.000
 N2B #13    0.000    S1B #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     68.95129
 
 Bond Stretching          2.57360
 Angle Bending            2.03339
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.98280
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       21.98444
     vdW Attraction     -13.44568
     Net vdW              8.53876
 Electrostatic           56.78834
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #3         44   65     0      1.669    1.684   -0.015     0.059     3.374
 S1 #1      N2 #4         44   65     0      1.669    1.684   -0.015     0.059     3.374
 O1 #2      C3 #7          7    3     0      1.226    1.222    0.004     0.016    12.950
 N1 #3      C2 #6         65   64     0      1.340    1.335    0.005     0.018     8.258
 N2 #4      C1 #5         65   64     0      1.340    1.335    0.005     0.018     8.258
 C1 #5      C2 #6         64   64     0      1.448    1.418    0.030     0.261     4.313
 C1 #5      C3 #7         64    3     1      1.466    1.431    0.035     0.429     5.288
 C2 #6      C3B #8        64    3     1      1.466    1.431    0.035     0.428     5.288
 C3 #7      C2B #9         3   64     1      1.466    1.431    0.035     0.428     5.288
 C3B #8     O1B #10        3    7     0      1.226    1.222    0.004     0.016    12.950
 C3B #8     C1B #11        3   64     1      1.466    1.431    0.035     0.429     5.288
 C2B #9     C1B #11       64   64     0      1.448    1.418    0.030     0.261     4.313
 C2B #9     N1B #12       64   65     0      1.340    1.335    0.005     0.018     8.258
 C1B #11    N2B #13       64   65     0      1.340    1.335    0.005     0.018     8.258
 N1B #12    S1B #14       65   44     0      1.669    1.684   -0.015     0.059     3.374
 N2B #13    S1B #14       65   44     0      1.669    1.684   -0.015     0.059     3.374

      TOTAL BOND STRAIN ENERGY =     2.5736


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.902    101.147     -1.245      0.052      1.530
 S1   N1 #3      C2    44   65   64    0     105.664    103.829      1.835      0.104      1.430
 S1   N2 #4      C1    44   65   64    0     105.665    103.829      1.836      0.104      1.430
 N2   C1 #5      C2    65   64   64    0     114.384    113.570      0.814      0.013      0.916
 N2   C1 #5      C3    65   64    3    1     121.728    120.954      0.774      0.013      0.973
 C2   C1 #5      C3    64   64    3    1     123.888    128.286     -4.398      0.338      0.774
 N1   C2 #6      C1    65   64   64    0     114.385    113.570      0.815      0.013      0.916
 N1   C2 #6      C3B   65   64    3    1     121.727    120.954      0.773      0.013      0.973
 C1   C2 #6      C3B   64   64    3    1     123.888    128.286     -4.398      0.338      0.774
 O1   C3 #7      C1     7    3   64    1     123.887    124.133     -0.246      0.001      1.071
 O1   C3 #7      C2B    7    3   64    1     123.889    124.133     -0.244      0.001      1.071
 C1   C3 #7      C2B   64    3   64    2     112.224    113.280     -1.056      0.024      0.989
 C2   C3B #8     O1B   64    3    7    1     123.889    124.133     -0.244      0.001      1.071
 C2   C3B #8     C1B   64    3   64    2     112.224    113.280     -1.056      0.024      0.989
 O1B  C3B #8     C1B    7    3   64    1     123.887    124.133     -0.246      0.001      1.071
 C3   C2B #9     C1B    3   64   64    1     123.888    128.286     -4.398      0.338      0.774
 C3   C2B #9     N1B    3   64   65    1     121.727    120.954      0.773      0.013      0.973
 C1B  C2B #9     N1B   64   64   65    0     114.385    113.570      0.815      0.013      0.916
 C3B  C1B #11    C2B    3   64   64    1     123.888    128.286     -4.398      0.338      0.774
 C3B  C1B #11    N2B    3   64   65    1     121.728    120.954      0.774      0.013      0.973
 C2B  C1B #11    N2B   64   64   65    0     114.384    113.570      0.814      0.013      0.916
 C2B  N1B #12    S1B   64   65   44    0     105.664    103.829      1.835      0.104      1.430
 C1B  N2B #13    S1B   64   65   44    0     105.665    103.829      1.836      0.104      1.430
 N1B  S1B #14    N2B   65   44   65    0      99.902    101.147     -1.245      0.052      1.530

     TOTAL ANGLE STRAIN ENERGY =     2.0334


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.902     -1.245     -0.015      0.014      0.300
 N2   S1 #1      N1    65   44   65    0      99.902     -1.245     -0.015      0.014      0.300
 S1   N1 #3      C2    44   65   64    0     105.664      1.835     -0.015     -0.058      0.816
 C2   N1 #3      S1    64   65   44    0     105.664      1.835      0.005      0.014      0.543
 S1   N2 #4      C1    44   65   64    0     105.665      1.836     -0.015     -0.058      0.816
 C1   N2 #4      S1    64   65   44    0     105.665      1.836      0.005      0.014      0.543
 N2   C1 #5      C2    65   64   64    0     114.384      0.814      0.005      0.005      0.403
 C2   C1 #5      N2    64   64   65    0     114.384      0.814      0.030      0.005      0.079
 N2   C1 #5      C3    65   64    3    1     121.728      0.774      0.005      0.003      0.300
 C3   C1 #5      N2     3   64   65    1     121.728      0.774      0.035      0.020      0.300
 C2   C1 #5      C3    64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3   C1 #5      C2     3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 N1   C2 #6      C1    65   64   64    0     114.385      0.815      0.005      0.005      0.403
 C1   C2 #6      N1    64   64   65    0     114.385      0.815      0.030      0.005      0.079
 N1   C2 #6      C3B   65   64    3    1     121.727      0.773      0.005      0.003      0.300
 C3B  C2 #6      N1     3   64   65    1     121.727      0.773      0.035      0.020      0.300
 C1   C2 #6      C3B   64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3B  C2 #6      C1     3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 O1   C3 #7      C1     7    3   64    2     123.887     -0.246      0.004     -0.001      0.300
 C1   C3 #7      O1    64    3    7    2     123.887     -0.246      0.035     -0.006      0.300
 O1   C3 #7      C2B    7    3   64    2     123.889     -0.244      0.004     -0.001      0.300
 C2B  C3 #7      O1    64    3    7    2     123.889     -0.244      0.035     -0.006      0.300
 C1   C3 #7      C2B   64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 C2B  C3 #7      C1    64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 C2   C3B #8     O1B   64    3    7    2     123.889     -0.244      0.035     -0.006      0.300
 O1B  C3B #8     C2     7    3   64    2     123.889     -0.244      0.004     -0.001      0.300
 C2   C3B #8     C1B   64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 C1B  C3B #8     C2    64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 O1B  C3B #8     C1B    7    3   64    2     123.887     -0.246      0.004     -0.001      0.300
 C1B  C3B #8     O1B   64    3    7    2     123.887     -0.246      0.035     -0.006      0.300
 C3   C2B #9     C1B    3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 C1B  C2B #9     C3    64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3   C2B #9     N1B    3   64   65    1     121.727      0.773      0.035      0.020      0.300
 N1B  C2B #9     C3    65   64    3    1     121.727      0.773      0.005      0.003      0.300
 C1B  C2B #9     N1B   64   64   65    0     114.385      0.815      0.030      0.005      0.079
 N1B  C2B #9     C1B   65   64   64    0     114.385      0.815      0.005      0.005      0.403
 C3B  C1B #11    C2B    3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 C2B  C1B #11    C3B   64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3B  C1B #11    N2B    3   64   65    1     121.728      0.774      0.035      0.020      0.300
 N2B  C1B #11    C3B   65   64    3    1     121.728      0.774      0.005      0.003      0.300
 C2B  C1B #11    N2B   64   64   65    0     114.384      0.814      0.030      0.005      0.079
 N2B  C1B #11    C2B   65   64   64    0     114.384      0.814      0.005      0.005      0.403
 C2B  N1B #12    S1B   64   65   44    0     105.664      1.835      0.005      0.014      0.543
 S1B  N1B #12    C2B   44   65   64    0     105.664      1.835     -0.015     -0.058      0.816
 C1B  N2B #13    S1B   64   65   44    0     105.665      1.836      0.005      0.014      0.543
 S1B  N2B #13    C1B   44   65   64    0     105.665      1.836     -0.015     -0.058      0.816
 N1B  S1B #14    N2B   65   44   65    0      99.902     -1.245     -0.015      0.014      0.300
 N2B  S1B #14    N1B   65   44   65    0      99.902     -1.245     -0.015      0.014      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9828


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   C2   C3 #7         65 64 64  3         0.000       0.000      0.040
 N2   C1   C3   C2 #6         65 64  3 64         0.000       0.000      0.040
 C2   C1   C3   N2 #4         64 64  3 65         0.000       0.000      0.040
 N1   C2   C1   C3B #8        65 64 64  3         0.000       0.000      0.040
 N1   C2   C3B  C1 #5         65 64  3 64         0.000       0.000      0.040
 C1   C2   C3B  N1 #3         64 64  3 65         0.000       0.000      0.040
 O1   C3   C1   C2B #9         7  3 64 64         0.000       0.000      0.130
 O1   C3   C2B  C1 #5          7  3 64 64         0.000       0.000      0.130
 C1   C3   C2B  O1 #2         64  3 64  7         0.000       0.000      0.130
 C2   C3B  O1B  C1B #11       64  3  7 64         0.000       0.000      0.130
 C2   C3B  C1B  O1B #10       64  3 64  7         0.000       0.000      0.130
 O1B  C3B  C1B  C2 #6          7  3 64 64         0.000       0.000      0.130
 C3   C2B  C1B  N1B #12        3 64 64 65         0.000       0.000      0.040
 C3   C2B  N1B  C1B #11        3 64 65 64         0.000       0.000      0.040
 C1B  C2B  N1B  C3 #7         64 64 65  3         0.000       0.000      0.040
 C3B  C1B  C2B  N2B #13        3 64 64 65         0.000       0.000      0.040
 C3B  C1B  N2B  C2B #9         3 64 65 64         0.000       0.000      0.040
 C2B  C1B  N2B  C3B #8        64 64 65  3         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      C2 #6      C1       44  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1   N1 #3      C2 #6      C3B      44  65  64   3     0    -180.000     0.000   0.000   7.000   0.000
 S1   N2 #4      C1 #5      C2       44  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1   N2 #4      C1 #5      C3       44  65  64   3     0    -180.000     0.000   0.000   7.000   0.000
 O1   C3 #7      C1 #5      N2        7   3  64  65     1      -0.001     0.000   0.000   2.500   0.000
 O1   C3 #7      C1 #5      C2        7   3  64  64     1    -180.000     0.000   0.000   2.500   0.000
 O1   C3 #7      C2B #9     C1B       7   3  64  64     1     180.000     0.000   0.000   2.500   0.000
 O1   C3 #7      C2B #9     N1B       7   3  64  65     1       0.000     0.000   0.000   2.500   0.000
 N1   S1 #1      N2 #4      C1       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C2 #6      C1 #5      N2       65  64  64  65     0       0.000     0.000   0.000   7.000   0.000
 N1   C2 #6      C1 #5      C3       65  64  64   3     0     180.000     0.000   0.000   7.000   0.000
 N1   C2 #6      C3B #8     O1B      65  64   3   7     1       0.000     0.000   0.000   2.500   0.000
 N1   C2 #6      C3B #8     C1B      65  64   3  64     1    -180.000     0.000   0.000   2.500   0.000
 N2   S1 #1      N1 #3      C2       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N2   C1 #5      C2 #6      C3B      65  64  64   3     0     180.000     0.000   0.000   7.000   0.000
 N2   C1 #5      C3 #7      C2B      65  64   3  64     1     180.000     0.000   0.000   2.500   0.000
 C1   C2 #6      C3B #8     O1B      64  64   3   7     1    -180.000     0.000   0.000   2.500   0.000
 C1   C2 #6      C3B #8     C1B      64  64   3  64     1       0.001     0.000   0.000   2.500   0.000
 C1   C3 #7      C2B #9     C1B      64   3  64  64     1      -0.001     0.000   0.000   2.500   0.000
 C1   C3 #7      C2B #9     N1B      64   3  64  65     1     180.000     0.000   0.000   2.500   0.000
 C2   C1 #5      C3 #7      C2B      64  64   3  64     1       0.001     0.000   0.000   2.500   0.000
 C2   C3B #8     C1B #11    C2B      64   3  64  64     1      -0.001     0.000   0.000   2.500   0.000
 C2   C3B #8     C1B #11    N2B      64   3  64  65     1    -180.000     0.000   0.000   2.500   0.000
 C3   C1 #5      C2 #6      C3B       3  64  64   3     0      -0.001     0.000   0.000   7.000   0.000
 C3   C2B #9     C1B #11    C3B       3  64  64   3     0       0.001     0.000   0.000   7.000   0.000
 C3   C2B #9     C1B #11    N2B       3  64  64  65     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2B #9     N1B #12    S1B       3  64  65  44     0     180.000     0.000   0.000   7.000   0.000
 C3B  C1B #11    C2B #9     N1B       3  64  64  65     0    -180.000     0.000   0.000   7.000   0.000
 C3B  C1B #11    N2B #13    S1B       3  64  65  44     0     180.000     0.000   0.000   7.000   0.000
 C2B  C1B #11    C3B #8     O1B      64  64   3   7     1     180.000     0.000   0.000   2.500   0.000
 C2B  C1B #11    N2B #13    S1B      64  64  65  44     0       0.000     0.000   0.000   7.000   0.000
 C2B  N1B #12    S1B #14    N2B      64  65  44  65     0       0.000     0.000   0.000   7.000   0.000
 O1B  C3B #8     C1B #11    N2B       7   3  64  65     1       0.001     0.000   0.000   2.500   0.000
 C1B  C2B #9     N1B #12    S1B      64  64  65  44     0       0.000     0.000   0.000   7.000   0.000
 C1B  N2B #13    S1B #14    N1B      64  65  44  65     0       0.000     0.000   0.000   7.000   0.000
 N1B  C2B #9     C1B #11    N2B      65  64  64  65     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    65.327     8.539    21.984   -13.446    56.788     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 N2 #4      O1 #2       2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 C2 #6      O1 #2       3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 C3 #7      S1 #1       3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 C3 #7      N1 #3       3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 C3B #8     S1 #1       3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 C3B #8     O1 #2       4.309   -0.043    0.012   -0.055  -32.223  3.776  0.066 
 C3B #8     N2 #4       3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 C3B #8     C3 #7       3.082    0.685    1.401   -0.715   43.775  3.984  0.068 
 C2B #9     S1 #1       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 C2B #9     N1 #3       4.167   -0.066    0.048   -0.114   -8.137  4.055  0.068 
 C2B #9     N2 #4       3.696   -0.032    0.217   -0.249   -6.870  4.055  0.068 
 C2B #9     C2 #6       2.832    3.481    5.186   -1.704    3.555  4.193  0.068 
 O1B #10    S1 #1       4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 O1B #10    N1 #3       2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 O1B #10    C1 #5       3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 O1B #10    C3 #7       4.309   -0.043    0.012   -0.055  -32.223  3.776  0.066 
 O1B #10    C2B #9      3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 C1B #11    S1 #1       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 C1B #11    O1 #2       3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 C1B #11    N1 #3       3.696   -0.032    0.217   -0.248   -6.870  4.055  0.068 
 C1B #11    N2 #4       4.166   -0.066    0.048   -0.114   -8.138  4.055  0.068 
 C1B #11    C1 #5       2.832    3.481    5.186   -1.704    3.555  4.193  0.068 
 N1B #12    O1 #2       2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 N1B #12    C1 #5       3.696   -0.032    0.217   -0.248   -6.870  4.055  0.068 
 N1B #12    C2 #6       4.167   -0.066    0.048   -0.114   -8.137  4.055  0.068 
 N1B #12    C3B #8      3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 N2B #13    C1 #5       4.166   -0.066    0.048   -0.114   -8.138  4.055  0.068 
 N2B #13    C2 #6       3.696   -0.032    0.217   -0.249   -6.870  4.055  0.068 
 N2B #13    C3 #7       3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 N2B #13    O1B #10     2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 S1B #14    O1 #2       4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 S1B #14    C1 #5       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 S1B #14    C2 #6       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 S1B #14    C3 #7       3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 S1B #14    C3B #8      3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 S1B #14    O1B #10     4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZFIA

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           5
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O8 #2         6    O12 #3        7    O13 #4        7
 N6 #5        10    C2 #6         1    C3 #7         2    C4 #8         2
 C5 #9         1    C7 #10        3    C9 #11        1    C10 #12       1
 C11 #13       1    C14 #14       1    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H9 #19        5    H101 #20      5
 H102 #21      5    H111 #22      5    H112 #23      5    H113 #24      5
 H141 #25      5    H142 #26      5    H143 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O8 #2       OC=O   O12 #3      O=S    O13 #4      O=CN
 N6 #5       NC=O   C2 #6       CR     C3 #7       C=C    C4 #8       C=C 
 C5 #9       CR     C7 #10      C=ON   C9 #11      CR     C10 #12     CR  
 C11 #13     CR     C14 #14     CR     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H9 #19      HC     H101 #20    HC  
 H102 #21    HC     H111 #22    HC     H112 #23    HC     H113 #24    HC  
 H141 #25    HC     H142 #26    HC     H143 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.360    O8 #2     -0.430    O12 #3    -0.500    O13 #4    -0.570
 N6 #5     -0.413    C2 #6      0.332    C3 #7     -0.288    C4 #8     -0.288
 C5 #9      0.438    C7 #10     0.780    C9 #11     0.280    C10 #12    0.000
 C11 #13    0.000    C14 #14    0.000    H2 #15     0.000    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.000    H9 #19     0.000    H101 #20   0.000
 H102 #21   0.000    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H141 #25   0.000    H142 #26   0.000    H143 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O8 #2      0.000    O12 #3     0.000    O13 #4     0.000
 N6 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C7 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C14 #14    0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H9 #19     0.000    H101 #20   0.000
 H102 #21   0.000    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H141 #25   0.000    H142 #26   0.000    H143 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.99671
 
 Bond Stretching          1.83608
 Angle Bending            7.79835
 Out-of-Plane Bending    -0.14467
 Stretch-Bend            -0.12732
 Bond Torsion
     Rotatable Bonds     -2.85792
     Ring Bonds           9.36223
     Total Torsion        6.50432
 Nonbonded
     vdW Repulsion       49.00368
     vdW Attraction     -28.74909
     Net vdW             20.25459
 Electrostatic          -55.11804
 
     RMS gradient =  1.81E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O12 #3        17    7     0      1.504    1.500    0.004     0.009     8.770
 S1 #1      N6 #5         17   10     0      1.688    1.661    0.027     0.200     3.930
 S1 #1      C2 #6         17    1     0      1.851    1.813    0.038     0.278     2.841
 O8 #2      C7 #10         6    3     0      1.367    1.355    0.012     0.057     5.801
 O8 #2      C9 #11         6    1     0      1.435    1.418    0.017     0.105     5.047
 O13 #4     C7 #10         7    3     0      1.229    1.222    0.007     0.045    12.950
 N6 #5      C5 #9         10    1     0      1.454    1.436    0.018     0.107     4.664
 N6 #5      C7 #10        10    3     0      1.385    1.369    0.016     0.101     5.829
 C2 #6      C3 #7          1    2     0      1.510    1.482    0.028     0.241     4.539
 C2 #6      C11 #13        1    1     0      1.524    1.508    0.016     0.075     4.258
 C2 #6      H2 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #7      C4 #8          2    2     0      1.345    1.333    0.012     0.093     9.505
 C3 #7      H3 #16         2    5     0      1.088    1.083    0.005     0.009     5.170
 C4 #8      C5 #9          2    1     0      1.516    1.482    0.034     0.348     4.539
 C4 #8      H4 #17         2    5     0      1.089    1.083    0.006     0.012     5.170
 C5 #9      C10 #12        1    1     0      1.520    1.508    0.012     0.045     4.258
 C5 #9      H5 #18         1    5     0      1.098    1.093    0.005     0.008     4.766
 C9 #11     C10 #12        1    1     0      1.512    1.508    0.004     0.006     4.258
 C9 #11     C14 #14        1    1     0      1.522    1.508    0.014     0.061     4.258
 C9 #11     H9 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #12    H101 #20       1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #12    H102 #21       1    5     0      1.099    1.093    0.006     0.011     4.766
 C11 #13    H111 #22       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #13    H112 #23       1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #13    H113 #24       1    5     0      1.096    1.093    0.003     0.003     4.766
 C14 #14    H141 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #14    H142 #26       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #14    H143 #27       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.8361


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O12  S1 #1      N6     7   17   10    0     109.065    110.549     -1.484      0.074      1.525
 O12  S1 #1      C2     7   17    1    0     105.228    107.104     -1.876      0.110      1.408
 N6   S1 #1      C2    10   17    1    0      95.221     94.839      0.382      0.005      1.547
 C7   O8 #2      C9     3    6    1    0     121.365    108.055     13.310      3.251      0.923
 S1   N6 #5      C5    17   10    1    0     119.979    122.388     -2.409      0.131      1.014
 S1   N6 #5      C7    17   10    3    0     114.611    116.612     -2.001      0.101      1.132
 C5   N6 #5      C7     1   10    3    0     123.943    119.600      4.343      0.329      0.821
 S1   C2 #6      C3    17    1    2    0     112.034    109.434      2.600      0.157      1.077
 S1   C2 #6      C11   17    1    1    0     110.043    108.578      1.465      0.051      1.089
 S1   C2 #6      H2    17    1    5    0     105.007    107.944     -2.937      0.122      0.634
 C3   C2 #6      C11    2    1    1    0     111.757    109.445      2.312      0.085      0.736
 C3   C2 #6      H2     2    1    5    0     108.625    110.292     -1.667      0.039      0.632
 C11  C2 #6      H2     1    1    5    0     109.110    110.549     -1.439      0.029      0.636
 C2   C3 #7      C4     1    2    2    0     125.145    122.141      3.004      0.130      0.672
 C2   C3 #7      H3     1    2    5    0     115.931    120.108     -4.177      0.176      0.446
 C4   C3 #7      H3     2    2    5    0     118.875    121.004     -2.129      0.054      0.535
 C3   C4 #8      C5     2    2    1    0     125.729    122.141      3.588      0.185      0.672
 C3   C4 #8      H4     2    2    5    0     118.116    121.004     -2.888      0.100      0.535
 C5   C4 #8      H4     1    2    5    0     116.152    120.108     -3.956      0.157      0.446
 N6   C5 #9      C4    10    1    2    0     110.776    107.963      2.813      0.197      1.160
 N6   C5 #9      C10   10    1    1    0     110.914    109.960      0.954      0.021      1.050
 N6   C5 #9      H5    10    1    5    0     107.535    107.646     -0.111      0.000      0.740
 C4   C5 #9      C10    2    1    1    0     109.378    109.445     -0.067      0.000      0.736
 C4   C5 #9      H5     2    1    5    0     108.812    110.292     -1.480      0.031      0.632
 C10  C5 #9      H5     1    1    5    0     109.375    110.549     -1.174      0.019      0.636
 O8   C7 #10     O13    6    3    7    0     118.707    124.425     -5.718      0.861      1.155
 O8   C7 #10     N6     6    3   10    0     117.038    112.187      4.851      0.700      1.405
 O13  C7 #10     N6     7    3   10    0     124.206    127.152     -2.946      0.176      0.907
 O8   C9 #11     C10    6    1    1    0     109.570    108.133      1.437      0.044      0.992
 O8   C9 #11     C14    6    1    1    0     107.624    108.133     -0.509      0.006      0.992
 O8   C9 #11     H9     6    1    5    0     107.992    108.577     -0.585      0.006      0.781
 C10  C9 #11     C14    1    1    1    0     111.431    109.608      1.823      0.061      0.851
 C10  C9 #11     H9     1    1    5    0     111.389    110.549      0.840      0.010      0.636
 C14  C9 #11     H9     1    1    5    0     108.700    110.549     -1.849      0.048      0.636
 C5   C10 #12    C9     1    1    1    0     106.743    109.608     -2.865      0.156      0.851
 C5   C10 #12    H101   1    1    5    0     110.999    110.549      0.450      0.003      0.636
 C5   C10 #12    H102   1    1    5    0     110.186    110.549     -0.363      0.002      0.636
 C9   C10 #12    H101   1    1    5    0     111.105    110.549      0.556      0.004      0.636
 C9   C10 #12    H102   1    1    5    0     109.959    110.549     -0.590      0.005      0.636
 H101 C10 #12    H102   5    1    5    0     107.864    108.836     -0.972      0.011      0.516
 C2   C11 #13    H111   1    1    5    0     111.946    110.549      1.397      0.027      0.636
 C2   C11 #13    H112   1    1    5    0     110.826    110.549      0.277      0.001      0.636
 C2   C11 #13    H113   1    1    5    0     110.977    110.549      0.428      0.003      0.636
 H111 C11 #13    H112   5    1    5    0     107.693    108.836     -1.143      0.015      0.516
 H111 C11 #13    H113   5    1    5    0     107.512    108.836     -1.324      0.020      0.516
 H112 C11 #13    H113   5    1    5    0     107.701    108.836     -1.135      0.015      0.516
 C9   C14 #14    H141   1    1    5    0     111.330    110.549      0.781      0.008      0.636
 C9   C14 #14    H142   1    1    5    0     110.360    110.549     -0.189      0.000      0.636
 C9   C14 #14    H143   1    1    5    0     111.046    110.549      0.497      0.003      0.636
 H141 C14 #14    H142   5    1    5    0     108.588    108.836     -0.248      0.001      0.516
 H141 C14 #14    H143   5    1    5    0     108.760    108.836     -0.076      0.000      0.516
 H142 C14 #14    H143   5    1    5    0     106.606    108.836     -2.230      0.057      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.7983


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O12  S1 #1      N6     7   17   10    0     109.065     -1.484      0.004     -0.004      0.300
 N6   S1 #1      O12   10   17    7    0     109.065     -1.484      0.027     -0.031      0.300
 O12  S1 #1      C2     7   17    1    0     105.228     -1.876      0.004     -0.005      0.300
 C2   S1 #1      O12    1   17    7    0     105.228     -1.876      0.038     -0.054      0.300
 N6   S1 #1      C2    10   17    1    0      95.221      0.382      0.027      0.008      0.300
 C2   S1 #1      N6     1   17   10    0      95.221      0.382      0.038      0.011      0.300
 C7   O8 #2      C9     3    6    1    0     121.365     13.310      0.012      0.099      0.252
 C9   O8 #2      C7     1    6    3    0     121.365     13.310      0.017     -0.089     -0.153
 S1   N6 #5      C5    17   10    1    0     119.979     -2.409      0.027     -0.083      0.500
 C5   N6 #5      S1     1   10   17    0     119.979     -2.409      0.018     -0.033      0.300
 S1   N6 #5      C7    17   10    3    0     114.611     -2.001      0.027     -0.069      0.500
 C7   N6 #5      S1     3   10   17    0     114.611     -2.001      0.016     -0.024      0.300
 C5   N6 #5      C7     1   10    3    0     123.943      4.343      0.018     -0.004     -0.021
 C7   N6 #5      C5     3   10    1    0     123.943      4.343      0.016      0.058      0.340
 S1   C2 #6      C3    17    1    2    0     112.034      2.600      0.038      0.125      0.500
 C3   C2 #6      S1     2    1   17    0     112.034      2.600      0.028      0.055      0.300
 S1   C2 #6      C11   17    1    1    0     110.043      1.465      0.038      0.070      0.500
 C11  C2 #6      S1     1    1   17    0     110.043      1.465      0.016      0.018      0.300
 S1   C2 #6      H2    17    1    5    0     105.007     -2.937      0.038     -0.099      0.350
 H2   C2 #6      S1     5    1   17    0     105.007     -2.937      0.003     -0.001      0.050
 C3   C2 #6      C11    2    1    1    0     111.757      2.312      0.028      0.032      0.197
 C11  C2 #6      C3     1    1    2    0     111.757      2.312      0.016      0.013      0.136
 C3   C2 #6      H2     2    1    5    0     108.625     -1.667      0.028     -0.027      0.234
 H2   C2 #6      C3     5    1    2    0     108.625     -1.667      0.003     -0.001      0.088
 C11  C2 #6      H2     1    1    5    0     109.110     -1.439      0.016     -0.013      0.227
 H2   C2 #6      C11    5    1    1    0     109.110     -1.439      0.003     -0.001      0.070
 C2   C3 #7      C4     1    2    2    0     125.145      3.004      0.028      0.043      0.203
 C4   C3 #7      C2     2    2    1    0     125.145      3.004      0.012      0.018      0.207
 C2   C3 #7      H3     1    2    5    0     115.931     -4.177      0.028     -0.063      0.215
 H3   C3 #7      C2     5    2    1    0     115.931     -4.177      0.005     -0.007      0.128
 C4   C3 #7      H3     2    2    5    0     118.875     -2.129      0.012     -0.013      0.207
 H3   C3 #7      C4     5    2    2    0     118.875     -2.129      0.005     -0.004      0.157
 C3   C4 #8      C5     2    2    1    0     125.729      3.588      0.012      0.022      0.207
 C5   C4 #8      C3     1    2    2    0     125.729      3.588      0.034      0.062      0.203
 C3   C4 #8      H4     2    2    5    0     118.116     -2.888      0.012     -0.018      0.207
 H4   C4 #8      C3     5    2    2    0     118.116     -2.888      0.006     -0.007      0.157
 C5   C4 #8      H4     1    2    5    0     116.152     -3.956      0.034     -0.072      0.215
 H4   C4 #8      C5     5    2    1    0     116.152     -3.956      0.006     -0.007      0.128
 N6   C5 #9      C4    10    1    2    0     110.776      2.813      0.018      0.039      0.300
 C4   C5 #9      N6     2    1   10    0     110.776      2.813      0.034      0.072      0.300
 N6   C5 #9      C10   10    1    1    0     110.914      0.954      0.018      0.015      0.338
 C10  C5 #9      N6     1    1   10    0     110.914      0.954      0.012      0.006      0.187
 N6   C5 #9      H5    10    1    5    0     107.535     -0.111      0.018     -0.001      0.261
 H5   C5 #9      N6     5    1   10    0     107.535     -0.111      0.005      0.000      0.043
 C4   C5 #9      C10    2    1    1    0     109.378     -0.067      0.034     -0.001      0.197
 C10  C5 #9      C4     1    1    2    0     109.378     -0.067      0.012      0.000      0.136
 C4   C5 #9      H5     2    1    5    0     108.812     -1.480      0.034     -0.029      0.234
 H5   C5 #9      C4     5    1    2    0     108.812     -1.480      0.005     -0.002      0.088
 C10  C5 #9      H5     1    1    5    0     109.375     -1.174      0.012     -0.008      0.227
 H5   C5 #9      C10    5    1    1    0     109.375     -1.174      0.005     -0.001      0.070
 O8   C7 #10     O13    6    3    7    0     118.707     -5.718      0.012     -0.084      0.494
 O13  C7 #10     O8     7    3    6    0     118.707     -5.718      0.007     -0.058      0.578
 O8   C7 #10     N6     6    3   10    0     117.038      4.851      0.012      0.043      0.300
 N6   C7 #10     O8    10    3    6    0     117.038      4.851      0.016      0.058      0.300
 O13  C7 #10     N6     7    3   10    0     124.206     -2.946      0.007     -0.040      0.771
 N6   C7 #10     O13   10    3    7    0     124.206     -2.946      0.016     -0.041      0.353
 O8   C9 #11     C10    6    1    1    0     109.570      1.437      0.017      0.026      0.417
 C10  C9 #11     O8     1    1    6    0     109.570      1.437      0.004      0.003      0.173
 O8   C9 #11     C14    6    1    1    0     107.624     -0.509      0.017     -0.009      0.417
 C14  C9 #11     O8     1    1    6    0     107.624     -0.509      0.014     -0.003      0.173
 O8   C9 #11     H9     6    1    5    0     107.992     -0.585      0.017     -0.011      0.436
 H9   C9 #11     O8     5    1    6    0     107.992     -0.585      0.004      0.000      0.013
 C10  C9 #11     C14    1    1    1    0     111.431      1.823      0.004      0.004      0.206
 C14  C9 #11     C10    1    1    1    0     111.431      1.823      0.014      0.013      0.206
 C10  C9 #11     H9     1    1    5    0     111.389      0.840      0.004      0.002      0.227
 H9   C9 #11     C10    5    1    1    0     111.389      0.840      0.004      0.001      0.070
 C14  C9 #11     H9     1    1    5    0     108.700     -1.849      0.014     -0.015      0.227
 H9   C9 #11     C14    5    1    1    0     108.700     -1.849      0.004     -0.001      0.070
 C5   C10 #12    C9     1    1    1    0     106.743     -2.865      0.012     -0.018      0.206
 C9   C10 #12    C5     1    1    1    0     106.743     -2.865      0.004     -0.006      0.206
 C5   C10 #12    H101   1    1    5    0     110.999      0.450      0.012      0.003      0.227
 H101 C10 #12    C5     5    1    1    0     110.999      0.450      0.003      0.000      0.070
 C5   C10 #12    H102   1    1    5    0     110.186     -0.363      0.012     -0.003      0.227
 H102 C10 #12    C5     5    1    1    0     110.186     -0.363      0.006      0.000      0.070
 C9   C10 #12    H101   1    1    5    0     111.105      0.556      0.004      0.001      0.227
 H101 C10 #12    C9     5    1    1    0     111.105      0.556      0.003      0.000      0.070
 C9   C10 #12    H102   1    1    5    0     109.959     -0.590      0.004     -0.001      0.227
 H102 C10 #12    C9     5    1    1    0     109.959     -0.590      0.006     -0.001      0.070
 H101 C10 #12    H102   5    1    5    0     107.864     -0.972      0.003     -0.001      0.115
 H102 C10 #12    H101   5    1    5    0     107.864     -0.972      0.006     -0.002      0.115
 C2   C11 #13    H111   1    1    5    0     111.946      1.397      0.016      0.013      0.227
 H111 C11 #13    C2     5    1    1    0     111.946      1.397      0.003      0.001      0.070
 C2   C11 #13    H112   1    1    5    0     110.826      0.277      0.016      0.003      0.227
 H112 C11 #13    C2     5    1    1    0     110.826      0.277      0.003      0.000      0.070
 C2   C11 #13    H113   1    1    5    0     110.977      0.428      0.016      0.004      0.227
 H113 C11 #13    C2     5    1    1    0     110.977      0.428      0.003      0.000      0.070
 H111 C11 #13    H112   5    1    5    0     107.693     -1.143      0.003     -0.001      0.115
 H112 C11 #13    H111   5    1    5    0     107.693     -1.143      0.003     -0.001      0.115
 H111 C11 #13    H113   5    1    5    0     107.512     -1.324      0.003     -0.001      0.115
 H113 C11 #13    H111   5    1    5    0     107.512     -1.324      0.003     -0.001      0.115
 H112 C11 #13    H113   5    1    5    0     107.701     -1.135      0.003     -0.001      0.115
 H113 C11 #13    H112   5    1    5    0     107.701     -1.135      0.003     -0.001      0.115
 C9   C14 #14    H141   1    1    5    0     111.330      0.781      0.014      0.006      0.227
 H141 C14 #14    C9     5    1    1    0     111.330      0.781      0.001      0.000      0.070
 C9   C14 #14    H142   1    1    5    0     110.360     -0.189      0.014     -0.002      0.227
 H142 C14 #14    C9     5    1    1    0     110.360     -0.189      0.002      0.000      0.070
 C9   C14 #14    H143   1    1    5    0     111.046      0.497      0.014      0.004      0.227
 H143 C14 #14    C9     5    1    1    0     111.046      0.497      0.003      0.000      0.070
 H141 C14 #14    H142   5    1    5    0     108.588     -0.248      0.001      0.000      0.115
 H142 C14 #14    H141   5    1    5    0     108.588     -0.248      0.002      0.000      0.115
 H141 C14 #14    H143   5    1    5    0     108.760     -0.076      0.001      0.000      0.115
 H143 C14 #14    H141   5    1    5    0     108.760     -0.076      0.003      0.000      0.115
 H142 C14 #14    H143   5    1    5    0     106.606     -2.230      0.002     -0.002      0.115
 H143 C14 #14    H142   5    1    5    0     106.606     -2.230      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1273


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O12  S1   N6   C2 #6          7 17 10  1        71.189       0.000      0.000
 O12  S1   C2   N6 #5          7 17  1 10       -68.005       0.000      0.000
 N6   S1   C2   O12 #3        10 17  1  7        63.947       0.000      0.000
 S1   N6   C5   C7 #10        17 10  1  3       -12.053      -0.064     -0.020
 S1   N6   C7   C5 #9         17 10  3  1        11.476      -0.058     -0.020
 C5   N6   C7   S1 #1          1 10  3 17       -12.594      -0.070     -0.020
 C2   C3   C4   H3 #16         1  2  2  5         2.320       0.002      0.013
 C2   C3   H3   C4 #8          1  2  5  2        -2.109       0.001      0.013
 C4   C3   H3   C2 #6          2  2  5  1         2.166       0.001      0.013
 C3   C4   C5   H4 #17         2  2  1  5         0.501       0.000      0.013
 C3   C4   H4   C5 #9          2  2  5  1        -0.461       0.000      0.013
 C5   C4   H4   C3 #7          1  2  5  2         0.453       0.000      0.013
 O8   C7   O13  N6 #5          6  3  7 10         2.182       0.014      0.130
 O8   C7   N6   O13 #4         6  3 10  7        -2.148       0.013      0.130
 O13  C7   N6   O8 #2          7  3 10  6         2.314       0.015      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1447


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N6 #5      C5 #9      C4       17  10   1   2     0     -49.137     0.024   0.000   0.000   0.300
 S1   N6 #5      C5 #9      C10      17  10   1   1     0    -170.797     0.017   0.000   0.000   0.300
 S1   N6 #5      C5 #9      H5       17  10   1   5     0      69.651     0.019   0.000   0.000   0.300
 S1   N6 #5      C7 #10     O8       17  10   3   6     0    -168.716     0.230   0.000   6.000   0.000
 S1   N6 #5      C7 #10     O13      17  10   3   7     0      13.882     0.345   0.000   6.000   0.000
 S1   C2 #6      C3 #7      C4       17   1   2   2     0      19.802    -0.490   0.000   0.000  -0.650
 S1   C2 #6      C3 #7      H3       17   1   2   5     0    -157.618     0.000   0.000   0.000   0.000
 S1   C2 #6      C11 #13    H111     17   1   1   5     0     -63.872     0.003   0.000   0.000   0.300
 S1   C2 #6      C11 #13    H112     17   1   1   5     0     175.874     0.003   0.000   0.000   0.300
 S1   C2 #6      C11 #13    H113     17   1   1   5     0      56.255     0.003   0.000   0.000   0.300
 O8   C7 #10     N6 #5      C5        6   3  10   1     0      -2.592     0.012   0.000   6.000   0.000
 O8   C9 #11     C10 #12    C5        6   1   1   1     0      60.918     0.831  -0.688   1.757   0.477
 O8   C9 #11     C10 #12    H101      6   1   1   5     0    -177.936     0.002  -0.654   1.072   0.279
 O8   C9 #11     C10 #12    H102      6   1   1   5     0     -58.596     0.284  -0.654   1.072   0.279
 O8   C9 #11     C14 #14    H141      6   1   1   5     0    -179.082     0.000  -0.654   1.072   0.279
 O8   C9 #11     C14 #14    H142      6   1   1   5     0     -58.424     0.280  -0.654   1.072   0.279
 O8   C9 #11     C14 #14    H143      6   1   1   5     0      59.573     0.304  -0.654   1.072   0.279
 O12  S1 #1      N6 #5      C5        7  17  10   1     0     -44.307     2.314   0.000   4.743   0.000
 O12  S1 #1      N6 #5      C7        7  17  10   3     0     122.414     3.380   0.000   4.743   0.000
 O12  S1 #1      C2 #6      C3        7  17   1   2     0      66.898     0.011   0.000   0.000   0.350
 O12  S1 #1      C2 #6      C11       7  17   1   1     0    -168.122     0.033   0.000   0.000   0.350
 O12  S1 #1      C2 #6      H2        7  17   1   5     0     -50.825     0.012   0.000   0.000   0.212
 O13  C7 #10     O8 #2      C9        7   3   6   1     0    -169.463     0.177   0.682   7.184  -0.935
 O13  C7 #10     N6 #5      C5        7   3  10   1     0    -179.994     0.000  -0.319   6.294  -0.147
 N6   S1 #1      C2 #6      C3       10  17   1   2     0     -44.498     0.055   0.000   0.000   0.350
 N6   S1 #1      C2 #6      C11      10  17   1   1     0      80.482     0.091   0.000   0.000   0.350
 N6   S1 #1      C2 #6      H2       10  17   1   5     0    -162.222     0.071   0.000   0.000   0.350
 N6   C5 #9      C4 #8      C3       10   1   2   2     0       8.709    -0.617   0.000   0.000  -0.650
 N6   C5 #9      C4 #8      H4       10   1   2   5     0    -171.850     0.000   0.000   0.000   0.000
 N6   C5 #9      C10 #12    C9       10   1   1   1     0     -51.203     0.016   0.000   0.000   0.300
 N6   C5 #9      C10 #12    H101     10   1   1   5     0    -172.417     0.017   0.000   0.000   0.427
 N6   C5 #9      C10 #12    H102     10   1   1   5     0      68.164     0.019   0.000   0.000   0.427
 N6   C7 #10     O8 #2      C9       10   3   6   1     0      12.987     0.278   0.000   5.500   0.000
 C2   S1 #1      N6 #5      C5        1  17  10   1     0      63.790     3.818   0.000   4.743   0.000
 C2   S1 #1      N6 #5      C7        1  17  10   3     0    -129.488     2.825   0.000   4.743   0.000
 C2   C3 #7      C4 #8      C5        1   2   2   1     0       2.852    -0.373  -0.403  12.000   0.000
 C2   C3 #7      C4 #8      H4        1   2   2   5     0    -176.580     0.043   0.000  12.000   0.000
 C3   C2 #6      C11 #13    H111      2   1   1   5     0      61.266    -0.078   0.321  -0.411   0.144
 C3   C2 #6      C11 #13    H112      2   1   1   5     0     -58.988    -0.059   0.321  -0.411   0.144
 C3   C2 #6      C11 #13    H113      2   1   1   5     0    -178.607     0.000   0.321  -0.411   0.144
 C3   C4 #8      C5 #9      C10       2   2   1   1     0     131.268    -0.506  -0.494   0.274  -0.630
 C3   C4 #8      C5 #9      H5        2   2   1   5     0    -109.304    -0.692   0.501  -0.410  -0.535
 C4   C3 #7      C2 #6      C11       2   2   1   1     0    -104.225    -0.457  -0.494   0.274  -0.630
 C4   C3 #7      C2 #6      H2        2   2   1   5     0     135.345    -0.583   0.501  -0.410  -0.535
 C4   C5 #9      N6 #5      C7        2   1  10   3     0     145.442     0.618   0.000   0.000   1.000
 C4   C5 #9      C10 #12    C9        2   1   1   1     0    -173.679     0.020  -0.295   0.438   0.584
 C4   C5 #9      C10 #12    H101      2   1   1   5     0      65.107    -0.108   0.321  -0.411   0.144
 C4   C5 #9      C10 #12    H102      2   1   1   5     0     -54.313    -0.014   0.321  -0.411   0.144
 C5   C4 #8      C3 #7      H3        1   2   2   5     0    -179.798     0.000   0.000  12.000   0.000
 C5   C10 #12    C9 #11     C14       1   1   1   1     0     179.913     0.000   0.103   0.681   0.332
 C5   C10 #12    C9 #11     H9        1   1   1   5     0     -58.510     0.029   0.639  -0.630   0.264
 C7   O8 #2      C9 #11     C10       3   6   1   1     0     -43.608    -0.416  -0.547   0.000   0.320
 C7   O8 #2      C9 #11     C14       3   6   1   1     0    -164.928     0.038  -0.547   0.000   0.320
 C7   O8 #2      C9 #11     H9        3   6   1   5     0      77.887     0.284   0.572   0.000  -0.304
 C7   N6 #5      C5 #9      C10       3  10   1   1     0      23.782    -0.245  -1.027   0.694   0.948
 C7   N6 #5      C5 #9      H5        3  10   1   5     0     -95.770     0.419  -2.099   1.363   0.021
 C9   C10 #12    C5 #9      H5        1   1   1   5     0      67.241    -0.083   0.639  -0.630   0.264
 C10  C5 #9      C4 #8      H4        1   1   2   5     0     -49.291     0.089   0.075   0.000   0.358
 C10  C9 #11     C14 #14    H141      1   1   1   5     0      60.768    -0.004   0.639  -0.630   0.264
 C10  C9 #11     C14 #14    H142      1   1   1   5     0    -178.573     0.000   0.639  -0.630   0.264
 C10  C9 #11     C14 #14    H143      1   1   1   5     0     -60.577    -0.001   0.639  -0.630   0.264
 C11  C2 #6      C3 #7      H3        1   1   2   5     0      78.355     0.122   0.075   0.000   0.358
 C14  C9 #11     C10 #12    H101      1   1   1   5     0     -58.940     0.022   0.639  -0.630   0.264
 C14  C9 #11     C10 #12    H102      1   1   1   5     0      60.400     0.001   0.639  -0.630   0.264
 H2   C2 #6      C3 #7      H3        5   1   2   5     0     -42.075    -0.515  -0.523  -0.228   0.208
 H2   C2 #6      C11 #13    H111      5   1   1   5     0    -178.588     0.000   0.284  -1.386   0.314
 H2   C2 #6      C11 #13    H112      5   1   1   5     0      61.158    -0.853   0.284  -1.386   0.314
 H2   C2 #6      C11 #13    H113      5   1   1   5     0     -58.461    -0.790   0.284  -1.386   0.314
 H3   C3 #7      C4 #8      H4        5   2   2   5     0       0.770     0.002   0.000  12.000   0.000
 H4   C4 #8      C5 #9      H5        5   2   1   5     0      70.138    -0.538  -0.523  -0.228   0.208
 H5   C5 #9      C10 #12    H101      5   1   1   5     0     -53.973    -0.673   0.284  -1.386   0.314
 H5   C5 #9      C10 #12    H102      5   1   1   5     0    -173.393    -0.008   0.284  -1.386   0.314
 H9   C9 #11     C10 #12    H101      5   1   1   5     0      62.637    -0.884   0.284  -1.386   0.314
 H9   C9 #11     C10 #12    H102      5   1   1   5     0    -178.023    -0.001   0.284  -1.386   0.314
 H9   C9 #11     C14 #14    H141      5   1   1   5     0     -62.359    -0.879   0.284  -1.386   0.314
 H9   C9 #11     C14 #14    H142      5   1   1   5     0      58.300    -0.786   0.284  -1.386   0.314
 H9   C9 #11     C14 #14    H143      5   1   1   5     0     176.297    -0.003   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.5043


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -37.721    20.255    49.004   -28.749   -55.118    -2.858

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O8 #2      S1 #1       3.853   -0.117    0.183   -0.301   -9.865  3.978  0.122 
 O13 #4     S1 #1       2.843    3.148    5.159   -2.012  -17.642  3.959  0.118 
 O13 #4     O12 #3      4.007   -0.049    0.013   -0.062   23.328  3.493  0.076 
 C2 #6      O13 #4      4.094   -0.053    0.021   -0.074  -15.151  3.747  0.067 
 C3 #7      O12 #3      3.222    0.212    0.645   -0.432   10.968  3.916  0.061 
 C3 #7      N6 #5       2.836    2.428    3.795   -1.367   10.275  4.055  0.068 
 C4 #8      S1 #1       3.078    3.020    5.109   -2.089   -8.249  4.225  0.135 
 C4 #8      O8 #2       4.160   -0.057    0.031   -0.087    9.775  3.936  0.063 
 C4 #8      O12 #3      3.356    0.073    0.405   -0.332   14.051  3.916  0.061 
 C5 #9      O8 #2       2.819    1.106    2.000   -0.894  -16.363  3.771  0.068 
 C5 #9      O12 #3      3.081    0.236    0.711   -0.475  -17.434  3.747  0.067 
 C5 #9      O13 #4      3.644   -0.065    0.095   -0.160  -16.844  3.747  0.067 
 C5 #9      C2 #6       3.100    0.527    1.167   -0.640   11.496  3.938  0.068 
 C7 #10     O12 #3      3.622   -0.061    0.111   -0.172  -26.451  3.776  0.066 
 C7 #10     C2 #6       3.723   -0.055    0.148   -0.203   17.080  3.961  0.068 
 C7 #10     C3 #7       4.113   -0.067    0.063   -0.130  -17.930  4.095  0.067 
 C7 #10     C4 #8       3.695   -0.020    0.241   -0.261  -14.949  4.095  0.067 
 C9 #11     S1 #1       4.404   -0.113    0.054   -0.167    7.505  4.111  0.131 
 C9 #11     O13 #4      3.546   -0.057    0.133   -0.191  -11.054  3.747  0.067 
 C9 #11     N6 #5       2.757    2.305    3.647   -1.342  -10.261  3.914  0.070 
 C9 #11     C4 #8       3.782   -0.047    0.170   -0.216   -5.245  4.075  0.067 
 C10 #12    S1 #1       4.040   -0.130    0.164   -0.294    0.000  4.111  0.131 
 C10 #12    O13 #4      4.042   -0.056    0.025   -0.081    0.000  3.747  0.067 
 C10 #12    C2 #6       4.317   -0.054    0.021   -0.074    0.000  3.938  0.068 
 C10 #12    C3 #7       3.631   -0.003    0.279   -0.282    0.000  4.075  0.067 
 C10 #12    C7 #10      2.833    1.890    3.073   -1.183    0.000  3.961  0.068 
 C11 #13    O12 #3      3.986   -0.059    0.030   -0.089    0.000  3.747  0.067 
 C11 #13    O13 #4      4.041   -0.056    0.025   -0.081    0.000  3.747  0.067 
 C11 #13    N6 #5       3.235    0.222    0.703   -0.482    0.000  3.914  0.070 
 C11 #13    C4 #8       3.478    0.092    0.465   -0.373    0.000  4.075  0.067 
 C11 #13    C5 #9       3.943   -0.068    0.067   -0.135    0.000  3.938  0.068 
 C11 #13    C7 #10      3.922   -0.068    0.077   -0.145    0.000  3.961  0.068 
 C14 #14    N6 #5       4.192   -0.060    0.029   -0.089    0.000  3.914  0.070 
 C14 #14    C5 #9       3.813   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C14 #14    C7 #10      3.679   -0.048    0.171   -0.219    0.000  3.961  0.068 
 H2 #15     O12 #3      2.773    0.066    0.282   -0.216    0.000  3.280  0.036 
 H2 #15     N6 #5       3.546   -0.030    0.032   -0.061    0.000  3.563  0.030 
 H2 #15     C4 #8       3.294    0.017    0.140   -0.123    0.000  3.793  0.025 
 H3 #16     S1 #1       3.767   -0.047    0.061   -0.107    3.518  3.841  0.047 
 H3 #16     C5 #9       3.515   -0.028    0.038   -0.065    4.593  3.599  0.028 
 H3 #16     C11 #13     2.984    0.083    0.272   -0.190    0.000  3.599  0.028 
 H3 #16     H2 #15      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H4 #17     S1 #1       4.142   -0.040    0.018   -0.058    4.271  3.841  0.047 
 H4 #17     N6 #5       3.427   -0.028    0.049   -0.077   -4.439  3.563  0.030 
 H4 #17     C2 #6       3.500   -0.027    0.040   -0.067    3.491  3.599  0.028 
 H4 #17     C10 #12     2.727    0.382    0.721   -0.339    0.000  3.599  0.028 
 H4 #17     H3 #16      2.383    0.121    0.301   -0.180    2.303  2.970  0.022 
 H5 #18     S1 #1       3.013    0.388    0.845   -0.457    0.000  3.841  0.047 
 H5 #18     O8 #2       3.285   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H5 #18     O12 #3      2.846    0.026    0.208   -0.182    0.000  3.280  0.036 
 H5 #18     C2 #6       3.702   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H5 #18     C3 #7       3.174    0.059    0.215   -0.157    0.000  3.793  0.025 
 H5 #18     C7 #10      3.033    0.069    0.247   -0.177    0.000  3.633  0.027 
 H5 #18     C9 #11      2.719    0.397    0.742   -0.345    0.000  3.599  0.028 
 H5 #18     H4 #17      2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H9 #19     N6 #5       3.055    0.035    0.197   -0.162    0.000  3.563  0.030 
 H9 #19     C5 #9       2.671    0.501    0.888   -0.387    0.000  3.599  0.028 
 H9 #19     C7 #10      2.849    0.226    0.492   -0.266    0.000  3.633  0.027 
 H9 #19     H5 #18      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H101 #20   O8 #2       3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H101 #20   N6 #5       3.401   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H101 #20   C4 #8       2.775    0.525    0.896   -0.371    0.000  3.793  0.025 
 H101 #20   C7 #10      3.890   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H101 #20   C14 #14     2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H101 #20   H4 #17      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H101 #20   H5 #18      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H101 #20   H9 #19      2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H102 #21   S1 #1       4.316   -0.034    0.010   -0.044    0.000  3.841  0.047 
 H102 #21   O8 #2       2.655    0.217    0.521   -0.304    0.000  3.325  0.035 
 H102 #21   N6 #5       2.778    0.268    0.567   -0.299    0.000  3.563  0.030 
 H102 #21   C3 #7       3.597   -0.021    0.048   -0.069    0.000  3.793  0.025 
 H102 #21   C4 #8       2.676    0.799    1.267   -0.468    0.000  3.793  0.025 
 H102 #21   C7 #10      3.041    0.065    0.240   -0.175    0.000  3.633  0.027 
 H102 #21   C14 #14     2.757    0.328    0.644   -0.316    0.000  3.599  0.028 
 H102 #21   H4 #17      2.926   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H102 #21   H5 #18      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H102 #21   H9 #19      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H111 #22   S1 #1       3.016    0.383    0.837   -0.454    0.000  3.841  0.047 
 H111 #22   O13 #4      3.528   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H111 #22   N6 #5       2.910    0.121    0.342   -0.222    0.000  3.563  0.030 
 H111 #22   C3 #7       2.801    0.467    0.816   -0.350    0.000  3.793  0.025 
 H111 #22   C4 #8       3.401   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H111 #22   C5 #9       3.625   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H111 #22   C7 #10      3.343   -0.016    0.078   -0.094    0.000  3.633  0.027 
 H111 #22   H2 #15      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H112 #23   S1 #1       3.757   -0.047    0.063   -0.109    0.000  3.841  0.047 
 H112 #23   C3 #7       2.766    0.544    0.923   -0.379    0.000  3.793  0.025 
 H112 #23   C4 #8       3.883   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H112 #23   H2 #15      2.502    0.043    0.175   -0.131    0.000  2.970  0.022 
 H112 #23   H3 #16      2.832   -0.019    0.039   -0.059    0.000  2.970  0.022 
 H113 #24   S1 #1       2.933    0.579    1.122   -0.544    0.000  3.841  0.047 
 H113 #24   N6 #5       3.711   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H113 #24   C3 #7       3.466   -0.012    0.076   -0.089    0.000  3.793  0.025 
 H113 #24   H2 #15      2.487    0.050    0.187   -0.137    0.000  2.970  0.022 
 H141 #25   O8 #2       3.353   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H141 #25   C10 #12     2.781    0.289    0.588   -0.299    0.000  3.599  0.028 
 H141 #25   H9 #19      2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H141 #25   H101 #20    2.585    0.013    0.120   -0.107    0.000  2.970  0.022 
 H141 #25   H102 #21    3.137   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H142 #26   O8 #2       2.631    0.252    0.575   -0.323    0.000  3.325  0.035 
 H142 #26   C10 #12     3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H142 #26   H9 #19      2.469    0.060    0.203   -0.143    0.000  2.970  0.022 
 H143 #27   O8 #2       2.650    0.223    0.531   -0.308    0.000  3.325  0.035 
 H143 #27   C7 #10      3.872   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H143 #27   C10 #12     2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H143 #27   H9 #19      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H143 #27   H101 #20    3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H143 #27   H102 #21    2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZJAW

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    SI3 #2       19    SI20 #3      19    SI40 #4      19
 CL2 #5       12    CL4 #6       12    C2 #7        20    C4 #8        20
 C11 #9        1    C12 #10       1    C21 #11       1    C22 #12       1
 C23 #13       1    C31 #14       1    C32 #15       1    C41 #16       1
 C42 #17       1    C43 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 H15 #33       5    H16 #34       5    H17 #35       5    H18 #36       5
 H19 #37       5    H20 #38       5    H21 #39       5    H22 #40       5
 H23 #41       5    H24 #42       5    H25 #43       5    H26 #44       5
 H27 #45       5    H28 #46       5    H29 #47       5    H30 #48       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     SI3 #2      SI     SI20 #3     SI     SI40 #4     SI  
 CL2 #5      CL     CL4 #6      CL     C2 #7       CR4R   C4 #8       CR4R
 C11 #9      CR     C12 #10     CR     C21 #11     CR     C22 #12     CR  
 C23 #13     CR     C31 #14     CR     C32 #15     CR     C41 #16     CR  
 C42 #17     CR     C43 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 H15 #33     HC     H16 #34     HC     H17 #35     HC     H18 #36     HC  
 H19 #37     HC     H20 #38     HC     H21 #39     HC     H22 #40     HC  
 H23 #41     HC     H24 #42     HC     H25 #43     HC     H26 #44     HC  
 H27 #45     HC     H28 #46     HC     H29 #47     HC     H30 #48     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.387    SI3 #2     0.387    SI20 #3    0.354    SI40 #4    0.354
 CL2 #5    -0.290    CL4 #6    -0.290    C2 #7     -0.049    C4 #8     -0.049
 C11 #9    -0.081    C12 #10   -0.081    C21 #11   -0.081    C22 #12   -0.081
 C23 #13   -0.081    C31 #14   -0.081    C32 #15   -0.081    C41 #16   -0.081
 C42 #17   -0.081    C43 #18   -0.081    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 H27 #45    0.000    H28 #46    0.000    H29 #47    0.000    H30 #48    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    SI3 #2     0.000    SI20 #3    0.000    SI40 #4    0.000
 CL2 #5     0.000    CL4 #6     0.000    C2 #7      0.000    C4 #8      0.000
 C11 #9     0.000    C12 #10    0.000    C21 #11    0.000    C22 #12    0.000
 C23 #13    0.000    C31 #14    0.000    C32 #15    0.000    C41 #16    0.000
 C42 #17    0.000    C43 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 H27 #45    0.000    H28 #46    0.000    H29 #47    0.000    H30 #48    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.48409
 
 Bond Stretching          2.09548
 Angle Bending            7.83023
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.26260
 Bond Torsion
     Rotatable Bonds      0.24559
     Ring Bonds           4.00766
     Total Torsion        4.25326
 Nonbonded
     vdW Repulsion       45.70113
     vdW Attraction     -46.28071
     Net vdW             -0.57958
 Electrostatic           -3.85269
 
     RMS gradient =  1.23E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     C2 #7         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI1 #1     C4 #8         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI1 #1     C11 #9        19    1     0      1.845    1.830    0.015     0.044     2.866
 SI1 #1     C12 #10       19    1     0      1.836    1.830    0.006     0.006     2.866
 SI3 #2     C2 #7         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI3 #2     C4 #8         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI3 #2     C31 #14       19    1     0      1.845    1.830    0.015     0.044     2.866
 SI3 #2     C32 #15       19    1     0      1.836    1.830    0.006     0.006     2.866
 SI20 #3    C2 #7         19   20     0      1.918    1.900    0.018     0.050     2.288
 SI20 #3    C21 #11       19    1     0      1.871    1.830    0.041     0.316     2.866
 SI20 #3    C22 #12       19    1     0      1.865    1.830    0.035     0.236     2.866
 SI20 #3    C23 #13       19    1     0      1.871    1.830    0.041     0.317     2.866
 SI40 #4    C4 #8         19   20     0      1.918    1.900    0.018     0.050     2.288
 SI40 #4    C41 #16       19    1     0      1.865    1.830    0.035     0.236     2.866
 SI40 #4    C42 #17       19    1     0      1.871    1.830    0.041     0.317     2.866
 SI40 #4    C43 #18       19    1     0      1.871    1.830    0.041     0.317     2.866
 CL2 #5     C2 #7         12   20     0      1.769    1.751    0.018     0.063     2.859
 CL4 #6     C4 #8         12   20     0      1.769    1.751    0.018     0.063     2.859
 C11 #9     H1 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #9     H2 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #9     H3 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #10    H4 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #10    H5 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #10    H6 #24         1    5     0      1.094    1.093    0.001     0.000     4.766
 C21 #11    H7 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C21 #11    H8 #26         1    5     0      1.094    1.093    0.001     0.000     4.766
 C21 #11    H9 #27         1    5     0      1.094    1.093    0.001     0.000     4.766
 C22 #12    H10 #28        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C22 #12    H11 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C22 #12    H12 #30        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C23 #13    H13 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C23 #13    H14 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C23 #13    H15 #33        1    5     0      1.094    1.093    0.001     0.000     4.766
 C31 #14    H16 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C31 #14    H17 #35        1    5     0      1.095    1.093    0.002     0.001     4.766
 C31 #14    H18 #36        1    5     0      1.093    1.093    0.000     0.000     4.766
 C32 #15    H19 #37        1    5     0      1.095    1.093    0.002     0.001     4.766
 C32 #15    H20 #38        1    5     0      1.095    1.093    0.002     0.001     4.766
 C32 #15    H21 #39        1    5     0      1.093    1.093    0.000     0.000     4.766
 C41 #16    H22 #40        1    5     0      1.095    1.093    0.002     0.001     4.766
 C41 #16    H23 #41        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C41 #16    H24 #42        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C42 #17    H25 #43        1    5     0      1.094    1.093    0.001     0.000     4.766
 C42 #17    H26 #44        1    5     0      1.094    1.093    0.001     0.001     4.766
 C42 #17    H27 #45        1    5     0      1.094    1.093    0.001     0.000     4.766
 C43 #18    H28 #46        1    5     0      1.094    1.093    0.001     0.001     4.766
 C43 #18    H29 #47        1    5     0      1.094    1.093    0.001     0.000     4.766
 C43 #18    H30 #48        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.0955


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   SI1 #1     C4    20   19   20    4      90.909     89.931      0.978      0.017      0.802
 C2   SI1 #1     C11   20   19    1    0     112.071    108.828      3.243      0.148      0.656
 C2   SI1 #1     C12   20   19    1    0     115.285    108.828      6.457      0.572      0.656
 C4   SI1 #1     C11   20   19    1    0     112.071    108.828      3.243      0.148      0.656
 C4   SI1 #1     C12   20   19    1    0     115.288    108.828      6.460      0.573      0.656
 C11  SI1 #1     C12    1   19    1    0     110.099    113.339     -3.240      0.145      0.616
 C2   SI3 #2     C4    20   19   20    4      90.910     89.931      0.979      0.017      0.802
 C2   SI3 #2     C31   20   19    1    0     112.074    108.828      3.246      0.148      0.656
 C2   SI3 #2     C32   20   19    1    0     115.283    108.828      6.455      0.572      0.656
 C4   SI3 #2     C31   20   19    1    0     112.073    108.828      3.245      0.148      0.656
 C4   SI3 #2     C32   20   19    1    0     115.283    108.828      6.455      0.572      0.656
 C31  SI3 #2     C32    1   19    1    0     110.100    113.339     -3.239      0.145      0.616
 C2   SI20 #3    C21   20   19    1    0     108.881    108.828      0.053      0.000      0.656
 C2   SI20 #3    C22   20   19    1    0     111.871    108.828      3.043      0.130      0.656
 C2   SI20 #3    C23   20   19    1    0     108.881    108.828      0.053      0.000      0.656
 C21  SI20 #3    C22    1   19    1    0     108.454    113.339     -4.885      0.333      0.616
 C21  SI20 #3    C23    1   19    1    0     110.299    113.339     -3.040      0.127      0.616
 C22  SI20 #3    C23    1   19    1    0     108.452    113.339     -4.887      0.333      0.616
 C4   SI40 #4    C41   20   19    1    0     111.870    108.828      3.042      0.130      0.656
 C4   SI40 #4    C42   20   19    1    0     108.881    108.828      0.053      0.000      0.656
 C4   SI40 #4    C43   20   19    1    0     108.879    108.828      0.051      0.000      0.656
 C41  SI40 #4    C42    1   19    1    0     108.455    113.339     -4.884      0.333      0.616
 C41  SI40 #4    C43    1   19    1    0     108.455    113.339     -4.884      0.333      0.616
 C42  SI40 #4    C43    1   19    1    0     110.299    113.339     -3.040      0.127      0.616
 SI1  C2 #7      SI3   19   20   19    4      87.103     88.477     -1.374      0.038      0.921
 SI1  C2 #7      SI20  19   20   19    0     125.233    122.298      2.935      0.105      0.567
 SI1  C2 #7      CL2   19   20   12    0     106.893    105.821      1.072      0.024      0.973
 SI3  C2 #7      SI20  19   20   19    0     125.232    122.298      2.934      0.105      0.567
 SI3  C2 #7      CL2   19   20   12    0     106.894    105.821      1.073      0.024      0.973
 SI20 C2 #7      CL2   19   20   12    0     103.613    105.821     -2.208      0.106      0.973
 SI1  C4 #8      SI3   19   20   19    4      87.104     88.477     -1.373      0.038      0.921
 SI1  C4 #8      SI40  19   20   19    0     125.233    122.298      2.935      0.105      0.567
 SI1  C4 #8      CL4   19   20   12    0     106.891    105.821      1.070      0.024      0.973
 SI3  C4 #8      SI40  19   20   19    0     125.235    122.298      2.937      0.105      0.567
 SI3  C4 #8      CL4   19   20   12    0     106.894    105.821      1.073      0.024      0.973
 SI40 C4 #8      CL4   19   20   12    0     103.612    105.821     -2.209      0.106      0.973
 SI1  C11 #9     H1    19    1    5    0     110.927    113.195     -2.268      0.052      0.450
 SI1  C11 #9     H2    19    1    5    0     110.924    113.195     -2.271      0.052      0.450
 SI1  C11 #9     H3    19    1    5    0     112.743    113.195     -0.452      0.002      0.450
 H1   C11 #9     H2     5    1    5    0     106.833    108.836     -2.003      0.046      0.516
 H1   C11 #9     H3     5    1    5    0     107.574    108.836     -1.262      0.018      0.516
 H2   C11 #9     H3     5    1    5    0     107.577    108.836     -1.259      0.018      0.516
 SI1  C12 #10    H4    19    1    5    0     110.849    113.195     -2.346      0.055      0.450
 SI1  C12 #10    H5    19    1    5    0     110.851    113.195     -2.344      0.055      0.450
 SI1  C12 #10    H6    19    1    5    0     113.740    113.195      0.545      0.003      0.450
 H4   C12 #10    H5     5    1    5    0     107.088    108.836     -1.748      0.035      0.516
 H4   C12 #10    H6     5    1    5    0     106.993    108.836     -1.843      0.039      0.516
 H5   C12 #10    H6     5    1    5    0     106.993    108.836     -1.843      0.039      0.516
 SI20 C21 #11    H7    19    1    5    0     110.427    113.195     -2.768      0.077      0.450
 SI20 C21 #11    H8    19    1    5    0     111.511    113.195     -1.684      0.028      0.450
 SI20 C21 #11    H9    19    1    5    0     110.934    113.195     -2.261      0.051      0.450
 H7   C21 #11    H8     5    1    5    0     107.749    108.836     -1.087      0.013      0.516
 H7   C21 #11    H9     5    1    5    0     107.904    108.836     -0.932      0.010      0.516
 H8   C21 #11    H9     5    1    5    0     108.177    108.836     -0.659      0.005      0.516
 SI20 C22 #12    H10   19    1    5    0     111.898    113.195     -1.297      0.017      0.450
 SI20 C22 #12    H11   19    1    5    0     109.957    113.195     -3.238      0.106      0.450
 SI20 C22 #12    H12   19    1    5    0     111.895    113.195     -1.300      0.017      0.450
 H10  C22 #12    H11    5    1    5    0     107.197    108.836     -1.639      0.031      0.516
 H10  C22 #12    H12    5    1    5    0     108.477    108.836     -0.359      0.001      0.516
 H11  C22 #12    H12    5    1    5    0     107.196    108.836     -1.640      0.031      0.516
 SI20 C23 #13    H13   19    1    5    0     110.427    113.195     -2.768      0.077      0.450
 SI20 C23 #13    H14   19    1    5    0     110.934    113.195     -2.261      0.051      0.450
 SI20 C23 #13    H15   19    1    5    0     111.509    113.195     -1.686      0.028      0.450
 H13  C23 #13    H14    5    1    5    0     107.908    108.836     -0.928      0.010      0.516
 H13  C23 #13    H15    5    1    5    0     107.747    108.836     -1.089      0.014      0.516
 H14  C23 #13    H15    5    1    5    0     108.179    108.836     -0.657      0.005      0.516
 SI3  C31 #14    H16   19    1    5    0     110.928    113.195     -2.267      0.052      0.450
 SI3  C31 #14    H17   19    1    5    0     110.926    113.195     -2.269      0.052      0.450
 SI3  C31 #14    H18   19    1    5    0     112.742    113.195     -0.453      0.002      0.450
 H16  C31 #14    H17    5    1    5    0     106.833    108.836     -2.003      0.046      0.516
 H16  C31 #14    H18    5    1    5    0     107.574    108.836     -1.262      0.018      0.516
 H17  C31 #14    H18    5    1    5    0     107.574    108.836     -1.262      0.018      0.516
 SI3  C32 #15    H19   19    1    5    0     110.848    113.195     -2.347      0.055      0.450
 SI3  C32 #15    H20   19    1    5    0     110.848    113.195     -2.347      0.055      0.450
 SI3  C32 #15    H21   19    1    5    0     113.745    113.195      0.550      0.003      0.450
 H19  C32 #15    H20    5    1    5    0     107.087    108.836     -1.749      0.035      0.516
 H19  C32 #15    H21    5    1    5    0     106.992    108.836     -1.844      0.039      0.516
 H20  C32 #15    H21    5    1    5    0     106.994    108.836     -1.842      0.039      0.516
 SI40 C41 #16    H22   19    1    5    0     109.957    113.195     -3.238      0.106      0.450
 SI40 C41 #16    H23   19    1    5    0     111.896    113.195     -1.299      0.017      0.450
 SI40 C41 #16    H24   19    1    5    0     111.899    113.195     -1.296      0.017      0.450
 H22  C41 #16    H23    5    1    5    0     107.197    108.836     -1.639      0.031      0.516
 H22  C41 #16    H24    5    1    5    0     107.197    108.836     -1.639      0.031      0.516
 H23  C41 #16    H24    5    1    5    0     108.473    108.836     -0.363      0.001      0.516
 SI40 C42 #17    H25   19    1    5    0     111.510    113.195     -1.685      0.028      0.450
 SI40 C42 #17    H26   19    1    5    0     110.424    113.195     -2.771      0.077      0.450
 SI40 C42 #17    H27   19    1    5    0     110.934    113.195     -2.261      0.051      0.450
 H25  C42 #17    H26    5    1    5    0     107.751    108.836     -1.085      0.013      0.516
 H25  C42 #17    H27    5    1    5    0     108.182    108.836     -0.654      0.005      0.516
 H26  C42 #17    H27    5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 SI40 C43 #18    H28   19    1    5    0     110.426    113.195     -2.769      0.077      0.450
 SI40 C43 #18    H29   19    1    5    0     111.512    113.195     -1.683      0.028      0.450
 SI40 C43 #18    H30   19    1    5    0     110.935    113.195     -2.260      0.051      0.450
 H28  C43 #18    H29    5    1    5    0     107.747    108.836     -1.089      0.014      0.516
 H28  C43 #18    H30    5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 H29  C43 #18    H30    5    1    5    0     108.181    108.836     -0.655      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.8302


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   SI1 #1     C4    20   19   20    4      90.909      0.978      0.004      0.003      0.300
 C4   SI1 #1     C2    20   19   20    4      90.909      0.978      0.004      0.003      0.300
 C2   SI1 #1     C11   20   19    1    0     112.071      3.243      0.004      0.010      0.300
 C11  SI1 #1     C2     1   19   20    0     112.071      3.243      0.015      0.036      0.300
 C2   SI1 #1     C12   20   19    1    0     115.285      6.457      0.004      0.020      0.300
 C12  SI1 #1     C2     1   19   20    0     115.285      6.457      0.006      0.027      0.300
 C4   SI1 #1     C11   20   19    1    0     112.071      3.243      0.004      0.010      0.300
 C11  SI1 #1     C4     1   19   20    0     112.071      3.243      0.015      0.036      0.300
 C4   SI1 #1     C12   20   19    1    0     115.288      6.460      0.004      0.020      0.300
 C12  SI1 #1     C4     1   19   20    0     115.288      6.460      0.006      0.027      0.300
 C11  SI1 #1     C12    1   19    1    0     110.099     -3.240      0.015     -0.036      0.300
 C12  SI1 #1     C11    1   19    1    0     110.099     -3.240      0.006     -0.014      0.300
 C2   SI3 #2     C4    20   19   20    4      90.910      0.979      0.004      0.003      0.300
 C4   SI3 #2     C2    20   19   20    4      90.910      0.979      0.004      0.003      0.300
 C2   SI3 #2     C31   20   19    1    0     112.074      3.246      0.004      0.010      0.300
 C31  SI3 #2     C2     1   19   20    0     112.074      3.246      0.015      0.036      0.300
 C2   SI3 #2     C32   20   19    1    0     115.283      6.455      0.004      0.020      0.300
 C32  SI3 #2     C2     1   19   20    0     115.283      6.455      0.006      0.027      0.300
 C4   SI3 #2     C31   20   19    1    0     112.073      3.245      0.004      0.010      0.300
 C31  SI3 #2     C4     1   19   20    0     112.073      3.245      0.015      0.036      0.300
 C4   SI3 #2     C32   20   19    1    0     115.283      6.455      0.004      0.020      0.300
 C32  SI3 #2     C4     1   19   20    0     115.283      6.455      0.006      0.027      0.300
 C31  SI3 #2     C32    1   19    1    0     110.100     -3.239      0.015     -0.036      0.300
 C32  SI3 #2     C31    1   19    1    0     110.100     -3.239      0.006     -0.014      0.300
 C2   SI20 #3    C21   20   19    1    0     108.881      0.053      0.018      0.001      0.300
 C21  SI20 #3    C2     1   19   20    0     108.881      0.053      0.041      0.002      0.300
 C2   SI20 #3    C22   20   19    1    0     111.871      3.043      0.018      0.041      0.300
 C22  SI20 #3    C2     1   19   20    0     111.871      3.043      0.035      0.080      0.300
 C2   SI20 #3    C23   20   19    1    0     108.881      0.053      0.018      0.001      0.300
 C23  SI20 #3    C2     1   19   20    0     108.881      0.053      0.041      0.002      0.300
 C21  SI20 #3    C22    1   19    1    0     108.454     -4.885      0.041     -0.150      0.300
 C22  SI20 #3    C21    1   19    1    0     108.454     -4.885      0.035     -0.129      0.300
 C21  SI20 #3    C23    1   19    1    0     110.299     -3.040      0.041     -0.093      0.300
 C23  SI20 #3    C21    1   19    1    0     110.299     -3.040      0.041     -0.094      0.300
 C22  SI20 #3    C23    1   19    1    0     108.452     -4.887      0.035     -0.129      0.300
 C23  SI20 #3    C22    1   19    1    0     108.452     -4.887      0.041     -0.150      0.300
 C4   SI40 #4    C41   20   19    1    0     111.870      3.042      0.018      0.041      0.300
 C41  SI40 #4    C4     1   19   20    0     111.870      3.042      0.035      0.080      0.300
 C4   SI40 #4    C42   20   19    1    0     108.881      0.053      0.018      0.001      0.300
 C42  SI40 #4    C4     1   19   20    0     108.881      0.053      0.041      0.002      0.300
 C4   SI40 #4    C43   20   19    1    0     108.879      0.051      0.018      0.001      0.300
 C43  SI40 #4    C4     1   19   20    0     108.879      0.051      0.041      0.002      0.300
 C41  SI40 #4    C42    1   19    1    0     108.455     -4.884      0.035     -0.129      0.300
 C42  SI40 #4    C41    1   19    1    0     108.455     -4.884      0.041     -0.150      0.300
 C41  SI40 #4    C43    1   19    1    0     108.455     -4.884      0.035     -0.129      0.300
 C43  SI40 #4    C41    1   19    1    0     108.455     -4.884      0.041     -0.150      0.300
 C42  SI40 #4    C43    1   19    1    0     110.299     -3.040      0.041     -0.094      0.300
 C43  SI40 #4    C42    1   19    1    0     110.299     -3.040      0.041     -0.094      0.300
 SI1  C2 #7      SI3   19   20   19    4      87.103     -1.374      0.004     -0.007      0.500
 SI3  C2 #7      SI1   19   20   19    4      87.103     -1.374      0.004     -0.007      0.500
 SI1  C2 #7      SI20  19   20   19    0     125.233      2.935      0.004      0.015      0.500
 SI20 C2 #7      SI1   19   20   19    0     125.233      2.935      0.018      0.065      0.500
 SI1  C2 #7      CL2   19   20   12    0     106.893      1.072      0.004      0.006      0.500
 CL2  C2 #7      SI1   12   20   19    0     106.893      1.072      0.018      0.024      0.500
 SI3  C2 #7      SI20  19   20   19    0     125.232      2.934      0.004      0.015      0.500
 SI20 C2 #7      SI3   19   20   19    0     125.232      2.934      0.018      0.065      0.500
 SI3  C2 #7      CL2   19   20   12    0     106.894      1.073      0.004      0.006      0.500
 CL2  C2 #7      SI3   12   20   19    0     106.894      1.073      0.018      0.024      0.500
 SI20 C2 #7      CL2   19   20   12    0     103.613     -2.208      0.018     -0.049      0.500
 CL2  C2 #7      SI20  12   20   19    0     103.613     -2.208      0.018     -0.049      0.500
 SI1  C4 #8      SI3   19   20   19    4      87.104     -1.373      0.004     -0.007      0.500
 SI3  C4 #8      SI1   19   20   19    4      87.104     -1.373      0.004     -0.007      0.500
 SI1  C4 #8      SI40  19   20   19    0     125.233      2.935      0.004      0.015      0.500
 SI40 C4 #8      SI1   19   20   19    0     125.233      2.935      0.018      0.065      0.500
 SI1  C4 #8      CL4   19   20   12    0     106.891      1.070      0.004      0.006      0.500
 CL4  C4 #8      SI1   12   20   19    0     106.891      1.070      0.018      0.024      0.500
 SI3  C4 #8      SI40  19   20   19    0     125.235      2.937      0.004      0.015      0.500
 SI40 C4 #8      SI3   19   20   19    0     125.235      2.937      0.018      0.065      0.500
 SI3  C4 #8      CL4   19   20   12    0     106.894      1.073      0.004      0.006      0.500
 CL4  C4 #8      SI3   12   20   19    0     106.894      1.073      0.018      0.024      0.500
 SI40 C4 #8      CL4   19   20   12    0     103.612     -2.209      0.018     -0.049      0.500
 CL4  C4 #8      SI40  12   20   19    0     103.612     -2.209      0.018     -0.050      0.500
 SI1  C11 #9     H1    19    1    5    0     110.927     -2.268      0.015     -0.030      0.350
 H1   C11 #9     SI1    5    1   19    0     110.927     -2.268      0.002      0.000      0.050
 SI1  C11 #9     H2    19    1    5    0     110.924     -2.271      0.015     -0.030      0.350
 H2   C11 #9     SI1    5    1   19    0     110.924     -2.271      0.002      0.000      0.050
 SI1  C11 #9     H3    19    1    5    0     112.743     -0.452      0.015     -0.006      0.350
 H3   C11 #9     SI1    5    1   19    0     112.743     -0.452      0.000      0.000      0.050
 H1   C11 #9     H2     5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H2   C11 #9     H1     5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H1   C11 #9     H3     5    1    5    0     107.574     -1.262      0.002     -0.001      0.115
 H3   C11 #9     H1     5    1    5    0     107.574     -1.262      0.000      0.000      0.115
 H2   C11 #9     H3     5    1    5    0     107.577     -1.259      0.002     -0.001      0.115
 H3   C11 #9     H2     5    1    5    0     107.577     -1.259      0.000      0.000      0.115
 SI1  C12 #10    H4    19    1    5    0     110.849     -2.346      0.006     -0.011      0.350
 H4   C12 #10    SI1    5    1   19    0     110.849     -2.346      0.002     -0.001      0.050
 SI1  C12 #10    H5    19    1    5    0     110.851     -2.344      0.006     -0.011      0.350
 H5   C12 #10    SI1    5    1   19    0     110.851     -2.344      0.002     -0.001      0.050
 SI1  C12 #10    H6    19    1    5    0     113.740      0.545      0.006      0.003      0.350
 H6   C12 #10    SI1    5    1   19    0     113.740      0.545      0.001      0.000      0.050
 H4   C12 #10    H5     5    1    5    0     107.088     -1.748      0.002     -0.001      0.115
 H5   C12 #10    H4     5    1    5    0     107.088     -1.748      0.002     -0.001      0.115
 H4   C12 #10    H6     5    1    5    0     106.993     -1.843      0.002     -0.001      0.115
 H6   C12 #10    H4     5    1    5    0     106.993     -1.843      0.001      0.000      0.115
 H5   C12 #10    H6     5    1    5    0     106.993     -1.843      0.002     -0.001      0.115
 H6   C12 #10    H5     5    1    5    0     106.993     -1.843      0.001      0.000      0.115
 SI20 C21 #11    H7    19    1    5    0     110.427     -2.768      0.041     -0.099      0.350
 H7   C21 #11    SI20   5    1   19    0     110.427     -2.768      0.001      0.000      0.050
 SI20 C21 #11    H8    19    1    5    0     111.511     -1.684      0.041     -0.060      0.350
 H8   C21 #11    SI20   5    1   19    0     111.511     -1.684      0.001      0.000      0.050
 SI20 C21 #11    H9    19    1    5    0     110.934     -2.261      0.041     -0.081      0.350
 H9   C21 #11    SI20   5    1   19    0     110.934     -2.261      0.001      0.000      0.050
 H7   C21 #11    H8     5    1    5    0     107.749     -1.087      0.001      0.000      0.115
 H8   C21 #11    H7     5    1    5    0     107.749     -1.087      0.001      0.000      0.115
 H7   C21 #11    H9     5    1    5    0     107.904     -0.932      0.001      0.000      0.115
 H9   C21 #11    H7     5    1    5    0     107.904     -0.932      0.001      0.000      0.115
 H8   C21 #11    H9     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 H9   C21 #11    H8     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 SI20 C22 #12    H10   19    1    5    0     111.898     -1.297      0.035     -0.040      0.350
 H10  C22 #12    SI20   5    1   19    0     111.898     -1.297     -0.001      0.000      0.050
 SI20 C22 #12    H11   19    1    5    0     109.957     -3.238      0.035     -0.100      0.350
 H11  C22 #12    SI20   5    1   19    0     109.957     -3.238      0.002     -0.001      0.050
 SI20 C22 #12    H12   19    1    5    0     111.895     -1.300      0.035     -0.040      0.350
 H12  C22 #12    SI20   5    1   19    0     111.895     -1.300     -0.001      0.000      0.050
 H10  C22 #12    H11    5    1    5    0     107.197     -1.639     -0.001      0.000      0.115
 H11  C22 #12    H10    5    1    5    0     107.197     -1.639      0.002     -0.001      0.115
 H10  C22 #12    H12    5    1    5    0     108.477     -0.359     -0.001      0.000      0.115
 H12  C22 #12    H10    5    1    5    0     108.477     -0.359     -0.001      0.000      0.115
 H11  C22 #12    H12    5    1    5    0     107.196     -1.640      0.002     -0.001      0.115
 H12  C22 #12    H11    5    1    5    0     107.196     -1.640     -0.001      0.000      0.115
 SI20 C23 #13    H13   19    1    5    0     110.427     -2.768      0.041     -0.099      0.350
 H13  C23 #13    SI20   5    1   19    0     110.427     -2.768      0.001      0.000      0.050
 SI20 C23 #13    H14   19    1    5    0     110.934     -2.261      0.041     -0.081      0.350
 H14  C23 #13    SI20   5    1   19    0     110.934     -2.261      0.001      0.000      0.050
 SI20 C23 #13    H15   19    1    5    0     111.509     -1.686      0.041     -0.061      0.350
 H15  C23 #13    SI20   5    1   19    0     111.509     -1.686      0.001      0.000      0.050
 H13  C23 #13    H14    5    1    5    0     107.908     -0.928      0.001      0.000      0.115
 H14  C23 #13    H13    5    1    5    0     107.908     -0.928      0.001      0.000      0.115
 H13  C23 #13    H15    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H15  C23 #13    H13    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H14  C23 #13    H15    5    1    5    0     108.179     -0.657      0.001      0.000      0.115
 H15  C23 #13    H14    5    1    5    0     108.179     -0.657      0.001      0.000      0.115
 SI3  C31 #14    H16   19    1    5    0     110.928     -2.267      0.015     -0.030      0.350
 H16  C31 #14    SI3    5    1   19    0     110.928     -2.267      0.002      0.000      0.050
 SI3  C31 #14    H17   19    1    5    0     110.926     -2.269      0.015     -0.030      0.350
 H17  C31 #14    SI3    5    1   19    0     110.926     -2.269      0.002      0.000      0.050
 SI3  C31 #14    H18   19    1    5    0     112.742     -0.453      0.015     -0.006      0.350
 H18  C31 #14    SI3    5    1   19    0     112.742     -0.453      0.000      0.000      0.050
 H16  C31 #14    H17    5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H17  C31 #14    H16    5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H16  C31 #14    H18    5    1    5    0     107.574     -1.262      0.002     -0.001      0.115
 H18  C31 #14    H16    5    1    5    0     107.574     -1.262      0.000      0.000      0.115
 H17  C31 #14    H18    5    1    5    0     107.574     -1.262      0.002     -0.001      0.115
 H18  C31 #14    H17    5    1    5    0     107.574     -1.262      0.000      0.000      0.115
 SI3  C32 #15    H19   19    1    5    0     110.848     -2.347      0.006     -0.012      0.350
 H19  C32 #15    SI3    5    1   19    0     110.848     -2.347      0.002     -0.001      0.050
 SI3  C32 #15    H20   19    1    5    0     110.848     -2.347      0.006     -0.012      0.350
 H20  C32 #15    SI3    5    1   19    0     110.848     -2.347      0.002     -0.001      0.050
 SI3  C32 #15    H21   19    1    5    0     113.745      0.550      0.006      0.003      0.350
 H21  C32 #15    SI3    5    1   19    0     113.745      0.550      0.000      0.000      0.050
 H19  C32 #15    H20    5    1    5    0     107.087     -1.749      0.002     -0.001      0.115
 H20  C32 #15    H19    5    1    5    0     107.087     -1.749      0.002     -0.001      0.115
 H19  C32 #15    H21    5    1    5    0     106.992     -1.844      0.002     -0.001      0.115
 H21  C32 #15    H19    5    1    5    0     106.992     -1.844      0.000      0.000      0.115
 H20  C32 #15    H21    5    1    5    0     106.994     -1.842      0.002     -0.001      0.115
 H21  C32 #15    H20    5    1    5    0     106.994     -1.842      0.000      0.000      0.115
 SI40 C41 #16    H22   19    1    5    0     109.957     -3.238      0.035     -0.100      0.350
 H22  C41 #16    SI40   5    1   19    0     109.957     -3.238      0.002     -0.001      0.050
 SI40 C41 #16    H23   19    1    5    0     111.896     -1.299      0.035     -0.040      0.350
 H23  C41 #16    SI40   5    1   19    0     111.896     -1.299     -0.001      0.000      0.050
 SI40 C41 #16    H24   19    1    5    0     111.899     -1.296      0.035     -0.040      0.350
 H24  C41 #16    SI40   5    1   19    0     111.899     -1.296     -0.001      0.000      0.050
 H22  C41 #16    H23    5    1    5    0     107.197     -1.639      0.002     -0.001      0.115
 H23  C41 #16    H22    5    1    5    0     107.197     -1.639     -0.001      0.000      0.115
 H22  C41 #16    H24    5    1    5    0     107.197     -1.639      0.002     -0.001      0.115
 H24  C41 #16    H22    5    1    5    0     107.197     -1.639     -0.001      0.000      0.115
 H23  C41 #16    H24    5    1    5    0     108.473     -0.363     -0.001      0.000      0.115
 H24  C41 #16    H23    5    1    5    0     108.473     -0.363     -0.001      0.000      0.115
 SI40 C42 #17    H25   19    1    5    0     111.510     -1.685      0.041     -0.060      0.350
 H25  C42 #17    SI40   5    1   19    0     111.510     -1.685      0.001      0.000      0.050
 SI40 C42 #17    H26   19    1    5    0     110.424     -2.771      0.041     -0.099      0.350
 H26  C42 #17    SI40   5    1   19    0     110.424     -2.771      0.001      0.000      0.050
 SI40 C42 #17    H27   19    1    5    0     110.934     -2.261      0.041     -0.081      0.350
 H27  C42 #17    SI40   5    1   19    0     110.934     -2.261      0.001      0.000      0.050
 H25  C42 #17    H26    5    1    5    0     107.751     -1.085      0.001      0.000      0.115
 H26  C42 #17    H25    5    1    5    0     107.751     -1.085      0.001      0.000      0.115
 H25  C42 #17    H27    5    1    5    0     108.182     -0.654      0.001      0.000      0.115
 H27  C42 #17    H25    5    1    5    0     108.182     -0.654      0.001      0.000      0.115
 H26  C42 #17    H27    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H27  C42 #17    H26    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 SI40 C43 #18    H28   19    1    5    0     110.426     -2.769      0.041     -0.099      0.350
 H28  C43 #18    SI40   5    1   19    0     110.426     -2.769      0.001      0.000      0.050
 SI40 C43 #18    H29   19    1    5    0     111.512     -1.683      0.041     -0.060      0.350
 H29  C43 #18    SI40   5    1   19    0     111.512     -1.683      0.001      0.000      0.050
 SI40 C43 #18    H30   19    1    5    0     110.935     -2.260      0.041     -0.081      0.350
 H30  C43 #18    SI40   5    1   19    0     110.935     -2.260      0.001      0.000      0.050
 H28  C43 #18    H29    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H29  C43 #18    H28    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H28  C43 #18    H30    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H30  C43 #18    H28    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H29  C43 #18    H30    5    1    5    0     108.181     -0.655      0.001      0.000      0.115
 H30  C43 #18    H29    5    1    5    0     108.181     -0.655      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.2626


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  C2 #7      SI3 #2     C4       19  20  19  20     4      15.005     0.153   0.000   0.000   0.179
 SI1  C2 #7      SI3 #2     C31      19  20  19   1     0     -99.326     0.131   0.000   0.000   0.179
 SI1  C2 #7      SI3 #2     C32      19  20  19   1     0     133.684     0.157   0.000   0.000   0.179
 SI1  C2 #7      SI20 #3    C21      19  20  19   1     0     -62.338     0.001   0.000   0.000   0.179
 SI1  C2 #7      SI20 #3    C22      19  20  19   1     0      57.516     0.001   0.000   0.000   0.179
 SI1  C2 #7      SI20 #3    C23      19  20  19   1     0     177.366     0.001   0.000   0.000   0.179
 SI1  C4 #8      SI3 #2     C2       19  20  19  20     4     -15.005     0.153   0.000   0.000   0.179
 SI1  C4 #8      SI3 #2     C31      19  20  19   1     0      99.327     0.131   0.000   0.000   0.179
 SI1  C4 #8      SI3 #2     C32      19  20  19   1     0    -133.684     0.157   0.000   0.000   0.179
 SI1  C4 #8      SI40 #4    C41      19  20  19   1     0     -57.519     0.001   0.000   0.000   0.179
 SI1  C4 #8      SI40 #4    C42      19  20  19   1     0      62.335     0.001   0.000   0.000   0.179
 SI1  C4 #8      SI40 #4    C43      19  20  19   1     0    -177.371     0.001   0.000   0.000   0.179
 SI3  C2 #7      SI1 #1     C4       19  20  19  20     4     -15.004     0.153   0.000   0.000   0.179
 SI3  C2 #7      SI1 #1     C11      19  20  19   1     0      99.324     0.131   0.000   0.000   0.179
 SI3  C2 #7      SI1 #1     C12      19  20  19   1     0    -133.689     0.157   0.000   0.000   0.179
 SI3  C2 #7      SI20 #3    C21      19  20  19   1     0    -177.367     0.001   0.000   0.000   0.179
 SI3  C2 #7      SI20 #3    C22      19  20  19   1     0     -57.514     0.001   0.000   0.000   0.179
 SI3  C2 #7      SI20 #3    C23      19  20  19   1     0      62.337     0.001   0.000   0.000   0.179
 SI3  C4 #8      SI1 #1     C2       19  20  19  20     4      15.005     0.153   0.000   0.000   0.179
 SI3  C4 #8      SI1 #1     C11      19  20  19   1     0     -99.323     0.131   0.000   0.000   0.179
 SI3  C4 #8      SI1 #1     C12      19  20  19   1     0     133.686     0.157   0.000   0.000   0.179
 SI3  C4 #8      SI40 #4    C41      19  20  19   1     0      57.515     0.001   0.000   0.000   0.179
 SI3  C4 #8      SI40 #4    C42      19  20  19   1     0     177.368     0.001   0.000   0.000   0.179
 SI3  C4 #8      SI40 #4    C43      19  20  19   1     0     -62.337     0.001   0.000   0.000   0.179
 SI20 C2 #7      SI1 #1     C4       19  20  19  20     0    -147.182     0.103   0.000   0.000   0.179
 SI20 C2 #7      SI1 #1     C11      19  20  19   1     0     -32.854     0.076   0.000   0.000   0.179
 SI20 C2 #7      SI1 #1     C12      19  20  19   1     0      94.133     0.109   0.000   0.000   0.179
 SI20 C2 #7      SI3 #2     C4       19  20  19  20     0     147.184     0.103   0.000   0.000   0.179
 SI20 C2 #7      SI3 #2     C31      19  20  19   1     0      32.853     0.076   0.000   0.000   0.179
 SI20 C2 #7      SI3 #2     C32      19  20  19   1     0     -94.137     0.109   0.000   0.000   0.179
 SI40 C4 #8      SI1 #1     C2       19  20  19  20     0     147.187     0.103   0.000   0.000   0.179
 SI40 C4 #8      SI1 #1     C11      19  20  19   1     0      32.859     0.076   0.000   0.000   0.179
 SI40 C4 #8      SI1 #1     C12      19  20  19   1     0     -94.132     0.109   0.000   0.000   0.179
 SI40 C4 #8      SI3 #2     C2       19  20  19  20     0    -147.185     0.103   0.000   0.000   0.179
 SI40 C4 #8      SI3 #2     C31      19  20  19   1     0     -32.854     0.076   0.000   0.000   0.179
 SI40 C4 #8      SI3 #2     C32      19  20  19   1     0      94.136     0.109   0.000   0.000   0.179
 CL2  C2 #7      SI1 #1     C4       12  20  19  20     0      91.778     0.098   0.000   0.000   0.179
 CL2  C2 #7      SI1 #1     C11      12  20  19   1     0    -153.894     0.071   0.000   0.000   0.179
 CL2  C2 #7      SI1 #1     C12      12  20  19   1     0     -26.906     0.104   0.000   0.000   0.179
 CL2  C2 #7      SI3 #2     C4       12  20  19  20     0     -91.776     0.098   0.000   0.000   0.179
 CL2  C2 #7      SI3 #2     C31      12  20  19   1     0     153.893     0.071   0.000   0.000   0.179
 CL2  C2 #7      SI3 #2     C32      12  20  19   1     0      26.903     0.104   0.000   0.000   0.179
 CL2  C2 #7      SI20 #3    C21      12  20  19   1     0      60.147     0.000   0.000   0.000   0.179
 CL2  C2 #7      SI20 #3    C22      12  20  19   1     0    -179.999     0.000   0.000   0.000   0.179
 CL2  C2 #7      SI20 #3    C23      12  20  19   1     0     -60.149     0.000   0.000   0.000   0.179
 CL4  C4 #8      SI1 #1     C2       12  20  19  20     0     -91.777     0.098   0.000   0.000   0.179
 CL4  C4 #8      SI1 #1     C11      12  20  19   1     0     153.895     0.071   0.000   0.000   0.179
 CL4  C4 #8      SI1 #1     C12      12  20  19   1     0      26.904     0.104   0.000   0.000   0.179
 CL4  C4 #8      SI3 #2     C2       12  20  19  20     0      91.774     0.098   0.000   0.000   0.179
 CL4  C4 #8      SI3 #2     C31      12  20  19   1     0    -153.894     0.071   0.000   0.000   0.179
 CL4  C4 #8      SI3 #2     C32      12  20  19   1     0     -26.905     0.104   0.000   0.000   0.179
 CL4  C4 #8      SI40 #4    C41      12  20  19   1     0    -179.999     0.000   0.000   0.000   0.179
 CL4  C4 #8      SI40 #4    C42      12  20  19   1     0     -60.146     0.000   0.000   0.000   0.179
 CL4  C4 #8      SI40 #4    C43      12  20  19   1     0      60.149     0.000   0.000   0.000   0.179
 C2   SI1 #1     C11 #9     H1       20  19   1   5     0      70.447     0.011   0.000   0.000   0.150
 C2   SI1 #1     C11 #9     H2       20  19   1   5     0    -170.990     0.008   0.000   0.000   0.150
 C2   SI1 #1     C11 #9     H3       20  19   1   5     0     -50.271     0.010   0.000   0.000   0.150
 C2   SI1 #1     C12 #10    H4       20  19   1   5     0     172.627     0.006   0.000   0.000   0.150
 C2   SI1 #1     C12 #10    H5       20  19   1   5     0     -68.588     0.007   0.000   0.000   0.150
 C2   SI1 #1     C12 #10    H6       20  19   1   5     0      52.020     0.006   0.000   0.000   0.150
 C2   SI3 #2     C31 #14    H16      20  19   1   5     0     170.987     0.008   0.000   0.000   0.150
 C2   SI3 #2     C31 #14    H17      20  19   1   5     0     -70.447     0.011   0.000   0.000   0.150
 C2   SI3 #2     C31 #14    H18      20  19   1   5     0      50.270     0.010   0.000   0.000   0.150
 C2   SI3 #2     C32 #15    H19      20  19   1   5     0      68.592     0.007   0.000   0.000   0.150
 C2   SI3 #2     C32 #15    H20      20  19   1   5     0    -172.626     0.006   0.000   0.000   0.150
 C2   SI3 #2     C32 #15    H21      20  19   1   5     0     -52.016     0.006   0.000   0.000   0.150
 C2   SI20 #3    C21 #11    H7       20  19   1   5     0     177.501     0.001   0.000   0.000   0.150
 C2   SI20 #3    C21 #11    H8       20  19   1   5     0     -62.733     0.001   0.000   0.000   0.150
 C2   SI20 #3    C21 #11    H9       20  19   1   5     0      57.917     0.000   0.000   0.000   0.150
 C2   SI20 #3    C22 #12    H10      20  19   1   5     0      60.991     0.000   0.000   0.000   0.150
 C2   SI20 #3    C22 #12    H11      20  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C2   SI20 #3    C22 #12    H12      20  19   1   5     0     -60.991     0.000   0.000   0.000   0.150
 C2   SI20 #3    C23 #13    H13      20  19   1   5     0    -177.503     0.001   0.000   0.000   0.150
 C2   SI20 #3    C23 #13    H14      20  19   1   5     0     -57.913     0.000   0.000   0.000   0.150
 C2   SI20 #3    C23 #13    H15      20  19   1   5     0      62.736     0.001   0.000   0.000   0.150
 C4   SI1 #1     C11 #9     H1       20  19   1   5     0     170.985     0.008   0.000   0.000   0.150
 C4   SI1 #1     C11 #9     H2       20  19   1   5     0     -70.452     0.011   0.000   0.000   0.150
 C4   SI1 #1     C11 #9     H3       20  19   1   5     0      50.267     0.010   0.000   0.000   0.150
 C4   SI1 #1     C12 #10    H4       20  19   1   5     0      68.588     0.007   0.000   0.000   0.150
 C4   SI1 #1     C12 #10    H5       20  19   1   5     0    -172.627     0.006   0.000   0.000   0.150
 C4   SI1 #1     C12 #10    H6       20  19   1   5     0     -52.019     0.006   0.000   0.000   0.150
 C4   SI3 #2     C31 #14    H16      20  19   1   5     0      70.446     0.011   0.000   0.000   0.150
 C4   SI3 #2     C31 #14    H17      20  19   1   5     0    -170.988     0.008   0.000   0.000   0.150
 C4   SI3 #2     C31 #14    H18      20  19   1   5     0     -50.271     0.010   0.000   0.000   0.150
 C4   SI3 #2     C32 #15    H19      20  19   1   5     0     172.628     0.006   0.000   0.000   0.150
 C4   SI3 #2     C32 #15    H20      20  19   1   5     0     -68.590     0.007   0.000   0.000   0.150
 C4   SI3 #2     C32 #15    H21      20  19   1   5     0      52.020     0.006   0.000   0.000   0.150
 C4   SI40 #4    C41 #16    H22      20  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C4   SI40 #4    C41 #16    H23      20  19   1   5     0     -60.989     0.000   0.000   0.000   0.150
 C4   SI40 #4    C41 #16    H24      20  19   1   5     0      60.990     0.000   0.000   0.000   0.150
 C4   SI40 #4    C42 #17    H25      20  19   1   5     0      62.736     0.001   0.000   0.000   0.150
 C4   SI40 #4    C42 #17    H26      20  19   1   5     0    -177.500     0.001   0.000   0.000   0.150
 C4   SI40 #4    C42 #17    H27      20  19   1   5     0     -57.918     0.000   0.000   0.000   0.150
 C4   SI40 #4    C43 #18    H28      20  19   1   5     0     177.501     0.001   0.000   0.000   0.150
 C4   SI40 #4    C43 #18    H29      20  19   1   5     0     -62.737     0.001   0.000   0.000   0.150
 C4   SI40 #4    C43 #18    H30      20  19   1   5     0      57.918     0.000   0.000   0.000   0.150
 C11  SI1 #1     C12 #10    H4        1  19   1   5     0     -59.394     0.000   0.000   0.000   0.150
 C11  SI1 #1     C12 #10    H5        1  19   1   5     0      59.391     0.000   0.000   0.000   0.150
 C11  SI1 #1     C12 #10    H6        1  19   1   5     0     179.999     0.000   0.000   0.000   0.150
 C12  SI1 #1     C11 #9     H1        1  19   1   5     0     -59.282     0.000   0.000   0.000   0.150
 C12  SI1 #1     C11 #9     H2        1  19   1   5     0      59.282     0.000   0.000   0.000   0.150
 C12  SI1 #1     C11 #9     H3        1  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C21  SI20 #3    C22 #12    H10       1  19   1   5     0    -178.905     0.000   0.000   0.000   0.150
 C21  SI20 #3    C22 #12    H11       1  19   1   5     0     -59.896     0.000   0.000   0.000   0.150
 C21  SI20 #3    C22 #12    H12       1  19   1   5     0      59.112     0.000   0.000   0.000   0.150
 C21  SI20 #3    C23 #13    H13       1  19   1   5     0      63.081     0.001   0.000   0.000   0.150
 C21  SI20 #3    C23 #13    H14       1  19   1   5     0    -177.330     0.001   0.000   0.000   0.150
 C21  SI20 #3    C23 #13    H15       1  19   1   5     0     -56.680     0.001   0.000   0.000   0.150
 C22  SI20 #3    C21 #11    H7        1  19   1   5     0      55.551     0.002   0.000   0.000   0.150
 C22  SI20 #3    C21 #11    H8        1  19   1   5     0     175.317     0.002   0.000   0.000   0.150
 C22  SI20 #3    C21 #11    H9        1  19   1   5     0     -64.033     0.002   0.000   0.000   0.150
 C22  SI20 #3    C23 #13    H13       1  19   1   5     0     -55.554     0.002   0.000   0.000   0.150
 C22  SI20 #3    C23 #13    H14       1  19   1   5     0      64.035     0.002   0.000   0.000   0.150
 C22  SI20 #3    C23 #13    H15       1  19   1   5     0    -175.315     0.002   0.000   0.000   0.150
 C23  SI20 #3    C21 #11    H7        1  19   1   5     0     -63.082     0.001   0.000   0.000   0.150
 C23  SI20 #3    C21 #11    H8        1  19   1   5     0      56.683     0.001   0.000   0.000   0.150
 C23  SI20 #3    C21 #11    H9        1  19   1   5     0     177.333     0.001   0.000   0.000   0.150
 C23  SI20 #3    C22 #12    H10       1  19   1   5     0     -59.110     0.000   0.000   0.000   0.150
 C23  SI20 #3    C22 #12    H11       1  19   1   5     0      59.900     0.000   0.000   0.000   0.150
 C23  SI20 #3    C22 #12    H12       1  19   1   5     0     178.907     0.000   0.000   0.000   0.150
 C31  SI3 #2     C32 #15    H19       1  19   1   5     0     -59.391     0.000   0.000   0.000   0.150
 C31  SI3 #2     C32 #15    H20       1  19   1   5     0      59.391     0.000   0.000   0.000   0.150
 C31  SI3 #2     C32 #15    H21       1  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C32  SI3 #2     C31 #14    H16       1  19   1   5     0     -59.283     0.000   0.000   0.000   0.150
 C32  SI3 #2     C31 #14    H17       1  19   1   5     0      59.283     0.000   0.000   0.000   0.150
 C32  SI3 #2     C31 #14    H18       1  19   1   5     0     180.000     0.000   0.000   0.000   0.150
 C41  SI40 #4    C42 #17    H25       1  19   1   5     0    -175.315     0.002   0.000   0.000   0.150
 C41  SI40 #4    C42 #17    H26       1  19   1   5     0     -55.551     0.002   0.000   0.000   0.150
 C41  SI40 #4    C42 #17    H27       1  19   1   5     0      64.031     0.002   0.000   0.000   0.150
 C41  SI40 #4    C43 #18    H28       1  19   1   5     0      55.553     0.002   0.000   0.000   0.150
 C41  SI40 #4    C43 #18    H29       1  19   1   5     0     175.315     0.002   0.000   0.000   0.150
 C41  SI40 #4    C43 #18    H30       1  19   1   5     0     -64.030     0.002   0.000   0.000   0.150
 C42  SI40 #4    C41 #16    H22       1  19   1   5     0      59.898     0.000   0.000   0.000   0.150
 C42  SI40 #4    C41 #16    H23       1  19   1   5     0     178.907     0.000   0.000   0.000   0.150
 C42  SI40 #4    C41 #16    H24       1  19   1   5     0     -59.113     0.000   0.000   0.000   0.150
 C42  SI40 #4    C43 #18    H28       1  19   1   5     0     -63.084     0.001   0.000   0.000   0.150
 C42  SI40 #4    C43 #18    H29       1  19   1   5     0      56.678     0.001   0.000   0.000   0.150
 C42  SI40 #4    C43 #18    H30       1  19   1   5     0     177.333     0.001   0.000   0.000   0.150
 C43  SI40 #4    C41 #16    H22       1  19   1   5     0     -59.898     0.000   0.000   0.000   0.150
 C43  SI40 #4    C41 #16    H23       1  19   1   5     0      59.111     0.000   0.000   0.000   0.150
 C43  SI40 #4    C41 #16    H24       1  19   1   5     0    -178.909     0.000   0.000   0.000   0.150
 C43  SI40 #4    C42 #17    H25       1  19   1   5     0     -56.678     0.001   0.000   0.000   0.150
 C43  SI40 #4    C42 #17    H26       1  19   1   5     0      63.086     0.001   0.000   0.000   0.150
 C43  SI40 #4    C42 #17    H27       1  19   1   5     0    -177.333     0.001   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =     4.2533


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.187    -0.580    45.701   -46.281    -3.853     0.246

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 SI40 #4    SI20 #3     6.138   -0.093    0.011   -0.104    6.744  4.835  0.251 
 CL2 #5     SI40 #4     5.478   -0.113    0.019   -0.132   -6.175  4.534  0.229 
 CL4 #6     SI20 #3     5.478   -0.113    0.019   -0.132   -6.175  4.534  0.229 
 CL4 #6     CL2 #5      3.520    0.277    1.740   -1.463    7.822  4.089  0.276 
 C2 #7      SI40 #4     4.510   -0.107    0.101   -0.208   -0.949  4.490  0.107 
 C2 #7      CL4 #6      3.561    0.010    0.605   -0.596    0.980  4.017  0.136 
 C4 #8      SI20 #3     4.510   -0.107    0.101   -0.208   -0.949  4.490  0.107 
 C4 #8      CL2 #5      3.561    0.010    0.605   -0.595    0.980  4.017  0.136 
 C11 #9     SI3 #2      3.721    0.320    1.044   -0.725   -2.057  4.490  0.107 
 C11 #9     SI20 #3     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C11 #9     SI40 #4     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C11 #9     CL2 #5      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C11 #9     CL4 #6      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C12 #10    SI3 #2      4.177   -0.077    0.265   -0.343   -1.835  4.490  0.107 
 C12 #10    SI20 #3     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C12 #10    SI40 #4     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C12 #10    CL2 #5      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C12 #10    CL4 #6      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C21 #11    SI1 #1      4.014   -0.012    0.431   -0.444   -1.909  4.490  0.107 
 C21 #11    SI3 #2      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C21 #11    CL2 #5      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C21 #11    C11 #9      4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C21 #11    C12 #10     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 C22 #12    SI1 #1      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C22 #12    SI3 #2      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C22 #12    CL2 #5      4.591   -0.089    0.024   -0.113    1.253  4.017  0.136 
 C22 #12    C11 #9      3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C23 #13    SI1 #1      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C23 #13    SI3 #2      4.014   -0.012    0.432   -0.444   -1.909  4.490  0.107 
 C23 #13    CL2 #5      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C31 #14    SI1 #1      3.721    0.320    1.044   -0.725   -2.057  4.490  0.107 
 C31 #14    SI20 #3     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C31 #14    SI40 #4     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C31 #14    CL2 #5      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C31 #14    CL4 #6      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C31 #14    C11 #9      3.981   -0.067    0.059   -0.126    0.534  3.938  0.068 
 C31 #14    C22 #12     3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C31 #14    C23 #13     4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C32 #15    SI1 #1      4.177   -0.077    0.265   -0.343   -1.835  4.490  0.107 
 C32 #15    SI20 #3     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C32 #15    SI40 #4     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C32 #15    CL2 #5      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C32 #15    CL4 #6      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C32 #15    C23 #13     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 C41 #16    SI1 #1      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C41 #16    SI3 #2      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C41 #16    CL4 #6      4.591   -0.089    0.024   -0.113    1.253  4.017  0.136 
 C41 #16    C11 #9      3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C41 #16    C31 #14     3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C42 #17    SI1 #1      4.014   -0.012    0.432   -0.444   -1.909  4.490  0.107 
 C42 #17    SI3 #2      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C42 #17    CL4 #6      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C42 #17    C11 #9      4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C42 #17    C12 #10     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 C43 #18    SI1 #1      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C43 #18    SI3 #2      4.014   -0.012    0.432   -0.444   -1.909  4.490  0.107 
 C43 #18    CL4 #6      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C43 #18    C31 #14     4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C43 #18    C32 #15     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 H1 #19     SI3 #2      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H1 #19     SI20 #3     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H1 #19     C2 #7       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H1 #19     C12 #10     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H1 #19     C21 #11     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H1 #19     C22 #12     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H2 #20     SI3 #2      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H2 #20     SI40 #4     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H2 #20     C4 #8       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H2 #20     C12 #10     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H2 #20     C41 #16     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H2 #20     C42 #17     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H3 #21     SI3 #2      3.535    0.113    0.347   -0.235    0.000  4.290  0.033 
 H3 #21     SI20 #3     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H3 #21     SI40 #4     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H3 #21     C2 #7       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H3 #21     C4 #8       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H3 #21     C22 #12     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H3 #21     C31 #14     3.289   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H3 #21     C41 #16     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H4 #22     SI40 #4     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H4 #22     CL4 #6      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H4 #22     C4 #8       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H4 #22     C11 #9      3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H4 #22     C42 #17     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H4 #22     H2 #20      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #23     SI20 #3     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H5 #23     CL2 #5      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H5 #23     C2 #7       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H5 #23     C11 #9      3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H5 #23     C21 #11     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H5 #23     H1 #19      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #24     SI3 #2      4.301   -0.033    0.032   -0.066    0.000  4.290  0.033 
 H6 #24     CL2 #5      2.947    0.356    0.827   -0.470    0.000  3.713  0.053 
 H6 #24     CL4 #6      2.947    0.356    0.827   -0.470    0.000  3.713  0.053 
 H6 #24     C2 #7       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H6 #24     C4 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H7 #25     C22 #12     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H7 #25     C23 #13     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H8 #26     SI1 #1      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H8 #26     CL2 #5      3.056    0.183    0.555   -0.373    0.000  3.713  0.053 
 H8 #26     C2 #7       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H8 #26     C23 #13     3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H9 #27     SI1 #1      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H9 #27     CL2 #5      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H9 #27     C2 #7       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H9 #27     C11 #9      3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H9 #27     C12 #10     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H9 #27     C22 #12     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H9 #27     H1 #19      2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H9 #27     H5 #23      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #28    SI1 #1      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H10 #28    SI3 #2      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H10 #28    C2 #7       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H10 #28    C23 #13     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H10 #28    C31 #14     2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H11 #29    C21 #11     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H11 #29    C23 #13     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H11 #29    H7 #25      3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H12 #30    SI1 #1      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H12 #30    SI3 #2      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H12 #30    C2 #7       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H12 #30    C11 #9      2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H12 #30    C21 #11     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H12 #30    H1 #19      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H12 #30    H3 #21      2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H12 #30    H9 #27      3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H13 #31    C21 #11     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H13 #31    C22 #12     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H13 #31    H11 #29     3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H14 #32    SI3 #2      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H14 #32    CL2 #5      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H14 #32    C2 #7       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H14 #32    C22 #12     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H14 #32    C31 #14     3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H14 #32    C32 #15     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H14 #32    H10 #28     3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H15 #33    SI3 #2      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H15 #33    CL2 #5      3.056    0.183    0.555   -0.372    0.000  3.713  0.053 
 H15 #33    C2 #7       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H15 #33    C21 #11     3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H15 #33    H8 #26      3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H16 #34    SI1 #1      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H16 #34    SI40 #4     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H16 #34    C4 #8       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H16 #34    C32 #15     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H16 #34    C41 #16     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H16 #34    C43 #18     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H17 #35    SI1 #1      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H17 #35    SI20 #3     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H17 #35    C2 #7       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H17 #35    C22 #12     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H17 #35    C23 #13     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H17 #35    C32 #15     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H17 #35    H10 #28     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H17 #35    H14 #32     2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H18 #36    SI1 #1      3.535    0.113    0.347   -0.234    0.000  4.290  0.033 
 H18 #36    SI20 #3     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H18 #36    SI40 #4     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H18 #36    C2 #7       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H18 #36    C4 #8       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H18 #36    C11 #9      3.289   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H18 #36    C22 #12     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H18 #36    C41 #16     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H18 #36    H3 #21      2.417    0.094    0.258   -0.164    0.000  2.970  0.022 
 H18 #36    H10 #28     2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H19 #37    SI20 #3     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H19 #37    CL2 #5      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H19 #37    C2 #7       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H19 #37    C23 #13     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H19 #37    C31 #14     3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H19 #37    H14 #32     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H19 #37    H17 #35     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H20 #38    SI40 #4     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H20 #38    CL4 #6      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H20 #38    C4 #8       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H20 #38    C31 #14     3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H20 #38    C43 #18     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H20 #38    H16 #34     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H21 #39    SI1 #1      4.301   -0.033    0.032   -0.066    0.000  4.290  0.033 
 H21 #39    CL2 #5      2.947    0.356    0.827   -0.470    0.000  3.713  0.053 
 H21 #39    CL4 #6      2.947    0.356    0.826   -0.470    0.000  3.713  0.053 
 H21 #39    C2 #7       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H21 #39    C4 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H22 #40    C42 #17     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H22 #40    C43 #18     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H23 #41    SI1 #1      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H23 #41    SI3 #2      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H23 #41    C4 #8       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H23 #41    C31 #14     2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H23 #41    C43 #18     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H23 #41    H16 #34     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H23 #41    H18 #36     2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H24 #42    SI1 #1      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H24 #42    SI3 #2      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H24 #42    C4 #8       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H24 #42    C11 #9      2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H24 #42    C42 #17     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H24 #42    H2 #20      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H24 #42    H3 #21      2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H25 #43    SI1 #1      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H25 #43    CL4 #6      3.056    0.183    0.555   -0.373    0.000  3.713  0.053 
 H25 #43    C4 #8       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H25 #43    C43 #18     3.269   -0.012    0.094   -0.105    0.000  3.599  0.028 
 H26 #44    C41 #16     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H26 #44    C43 #18     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H26 #44    H22 #40     3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H27 #45    SI1 #1      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H27 #45    CL4 #6      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H27 #45    C4 #8       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H27 #45    C11 #9      3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H27 #45    C12 #10     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H27 #45    C41 #16     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H27 #45    H2 #20      2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H27 #45    H4 #22      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H27 #45    H24 #42     3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H28 #46    C41 #16     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H28 #46    C42 #17     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H28 #46    H22 #40     3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H29 #47    SI3 #2      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H29 #47    CL4 #6      3.056    0.183    0.555   -0.373    0.000  3.713  0.053 
 H29 #47    C4 #8       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H29 #47    C42 #17     3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H29 #47    H25 #43     3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H30 #48    SI3 #2      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H30 #48    CL4 #6      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H30 #48    C4 #8       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H30 #48    C31 #14     3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H30 #48    C32 #15     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H30 #48    C41 #16     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H30 #48    H16 #34     2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H30 #48    H20 #38     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H30 #48    H23 #41     3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZWUD

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1        37    C3 #2        37    C4 #3        37    C5 #4        37
 C6 #5        37    C7 #6         4    N1 #7        38    N2 #8        67
 N3 #9         9    N4 #10       42    O1 #11       32    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       CB     C3 #2       CB     C4 #3       CB     C5 #4       CB  
 C6 #5       CB     C7 #6       CSP    N1 #7       NPYD   N2 #8       N2OX
 N3 #9       N=N    N4 #10      NSP    O1 #11      OXN    H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      0.282    C3 #2     -0.150    C4 #3     -0.150    C5 #4     -0.150
 C6 #5      0.160    C7 #6      0.663    N1 #7     -0.620    N2 #8      0.868
 N3 #9     -0.313    N4 #10    -0.557    O1 #11    -0.633    H3 #12     0.150
 H4 #13     0.150    H5 #14     0.150    H6 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    C3 #2      0.000    C4 #3      0.000    C5 #4      0.000
 C6 #5      0.000    C7 #6      0.000    N1 #7      0.000    N2 #8      0.000
 N3 #9      0.000    N4 #10     0.000    O1 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.42557
 
 Bond Stretching          1.75721
 Angle Bending            2.60280
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.85605
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       37.83448
     vdW Attraction     -15.63810
     Net vdW             22.19637
 Electrostatic            3.01314
 
     RMS gradient =  1.62E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      C3 #2         37   37     0      1.391    1.374    0.017     0.112     5.573
 C2 #1      N1 #7         37   38     0      1.362    1.333    0.029     0.319     5.737
 C2 #1      N2 #8         37   67     1      1.478    1.430    0.048     0.715     4.725
 C3 #2      C4 #3         37   37     0      1.392    1.374    0.018     0.120     5.573
 C3 #2      H3 #12        37    5     0      1.086    1.084    0.002     0.001     5.306
 C4 #3      C5 #4         37   37     0      1.392    1.374    0.018     0.127     5.573
 C4 #3      H4 #13        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #4      C6 #5         37   37     0      1.386    1.374    0.012     0.060     5.573
 C5 #4      H5 #14        37    5     0      1.085    1.084    0.001     0.000     5.306
 C6 #5      N1 #7         37   38     0      1.351    1.333    0.018     0.122     5.737
 C6 #5      H6 #15        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #6      N3 #9          4    9     1      1.333    1.338   -0.005     0.012     7.041
 C7 #6      N4 #10         4   42     0      1.160    1.160    0.000     0.000    16.582
 N2 #8      N3 #9         67    9     0      1.269    1.258    0.011     0.053     6.752
 N2 #8      O1 #11        67   32     0      1.283    1.269    0.014     0.109     7.926

      TOTAL BOND STRAIN ENERGY =     1.7572


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      N1    37   37   38    0     123.895    126.139     -2.244      0.067      0.596
 C3   C2 #1      N2    37   37   67    1     120.435    114.980      5.455      0.668      1.064
 N1   C2 #1      N2    38   37   67    1     115.670    109.610      6.060      0.994      1.289
 C2   C3 #2      C4    37   37   37    0     117.914    119.977     -2.063      0.063      0.669
 C2   C3 #2      H3    37   37    5    0     121.536    120.571      0.965      0.011      0.563
 C4   C3 #2      H3    37   37    5    0     120.550    120.571     -0.021      0.000      0.563
 C3   C4 #3      C5    37   37   37    0     119.470    119.977     -0.507      0.004      0.669
 C3   C4 #3      H4    37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C5   C4 #3      H4    37   37    5    0     120.281    120.571     -0.290      0.001      0.563
 C4   C5 #4      C6    37   37   37    0     118.538    119.977     -1.439      0.031      0.669
 C4   C5 #4      H5    37   37    5    0     120.910    120.571      0.339      0.001      0.563
 C6   C5 #4      H5    37   37    5    0     120.551    120.571     -0.020      0.000      0.563
 C5   C6 #5      N1    37   37   38    0     123.745    126.139     -2.394      0.076      0.596
 C5   C6 #5      H6    37   37    5    0     120.896    120.571      0.325      0.001      0.563
 N1   C6 #5      H6    38   37    5    0     115.359    115.588     -0.229      0.001      0.693
 N3   C7 #6      N4     9    4   42    1     176.925    180.000     -3.075      0.111      0.537
 C2   N1 #7      C6    37   38   37    0     116.438    115.406      1.032      0.025      1.085
 C2   N2 #8      N3    37   67    9    1     115.693    115.979     -0.286      0.002      1.186
 C2   N2 #8      O1    37   67   32    1     118.517    120.019     -1.502      0.062      1.240
 N3   N2 #8      O1     9   67   32    0     125.789    125.531      0.258      0.002      1.325
 C7   N3 #9      N2     4    9   67    1     112.880    108.868      4.012      0.481      1.402

     TOTAL ANGLE STRAIN ENERGY =     2.6028


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      N1    37   37   38    0     123.895     -2.244      0.017      0.041     -0.424
 N1   C2 #1      C3    38   37   37    0     123.895     -2.244      0.029      0.075     -0.466
 C3   C2 #1      N2    37   37   67    2     120.435      5.455      0.017      0.070      0.300
 N2   C2 #1      C3    67   37   37    2     120.435      5.455      0.048      0.198      0.300
 N1   C2 #1      N2    38   37   67    2     115.670      6.060      0.029      0.131      0.300
 N2   C2 #1      N1    67   37   38    2     115.670      6.060      0.048      0.220      0.300
 C2   C3 #2      C4    37   37   37    0     117.914     -2.063      0.017      0.036     -0.411
 C4   C3 #2      C2    37   37   37    0     117.914     -2.063      0.018      0.037     -0.411
 C2   C3 #2      H3    37   37    5    0     121.536      0.965      0.017      0.010      0.250
 H3   C3 #2      C2     5   37   37    0     121.536      0.965      0.002      0.001      0.279
 C4   C3 #2      H3    37   37    5    0     120.550     -0.021      0.018      0.000      0.250
 H3   C3 #2      C4     5   37   37    0     120.550     -0.021      0.002      0.000      0.279
 C3   C4 #3      C5    37   37   37    0     119.470     -0.507      0.018      0.009     -0.411
 C5   C4 #3      C3    37   37   37    0     119.470     -0.507      0.018      0.010     -0.411
 C3   C4 #3      H4    37   37    5    0     120.250     -0.321      0.018     -0.004      0.250
 H4   C4 #3      C3     5   37   37    0     120.250     -0.321      0.003     -0.001      0.279
 C5   C4 #3      H4    37   37    5    0     120.281     -0.290      0.018     -0.003      0.250
 H4   C4 #3      C5     5   37   37    0     120.281     -0.290      0.003     -0.001      0.279
 C4   C5 #4      C6    37   37   37    0     118.538     -1.439      0.018      0.027     -0.411
 C6   C5 #4      C4    37   37   37    0     118.538     -1.439      0.012      0.018     -0.411
 C4   C5 #4      H5    37   37    5    0     120.910      0.339      0.018      0.004      0.250
 H5   C5 #4      C4     5   37   37    0     120.910      0.339      0.001      0.000      0.279
 C6   C5 #4      H5    37   37    5    0     120.551     -0.020      0.012      0.000      0.250
 H5   C5 #4      C6     5   37   37    0     120.551     -0.020      0.001      0.000      0.279
 C5   C6 #5      N1    37   37   38    0     123.745     -2.394      0.012      0.032     -0.424
 N1   C6 #5      C5    38   37   37    0     123.745     -2.394      0.018      0.049     -0.466
 C5   C6 #5      H6    37   37    5    0     120.896      0.325      0.012      0.003      0.250
 H6   C6 #5      C5     5   37   37    0     120.896      0.325      0.003      0.001      0.279
 N1   C6 #5      H6    38   37    5    0     115.359     -0.229      0.018     -0.004      0.389
 H6   C6 #5      N1     5   37   38    0     115.359     -0.229      0.003      0.000      0.267
 C2   N1 #7      C6    37   38   37    0     116.438      1.032      0.029     -0.025     -0.342
 C6   N1 #7      C2    37   38   37    0     116.438      1.032      0.018     -0.016     -0.342
 C2   N2 #8      N3    37   67    9    2     115.693     -0.286      0.048     -0.010      0.300
 N3   N2 #8      C2     9   67   37    2     115.693     -0.286      0.011     -0.002      0.300
 C2   N2 #8      O1    37   67   32    2     118.517     -1.502      0.048     -0.054      0.300
 O1   N2 #8      C2    32   67   37    2     118.517     -1.502      0.014     -0.016      0.300
 N3   N2 #8      O1     9   67   32    0     125.789      0.258      0.011      0.002      0.300
 O1   N2 #8      N3    32   67    9    0     125.789      0.258      0.014      0.003      0.300
 C7   N3 #9      N2     4    9   67    1     112.880      4.012     -0.005     -0.014      0.300
 N2   N3 #9      C7    67    9    4    1     112.880      4.012      0.011      0.032      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8561


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C2   N1   N2 #8         37 37 38 67         0.000       0.000      0.035
 C3   C2   N2   N1 #7         37 37 67 38         0.000       0.000      0.035
 N1   C2   N2   C3 #2         38 37 67 37         0.000       0.000      0.035
 C2   C3   C4   H3 #12        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #3         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #1         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #4         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #2         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #14        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #5         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #3         37 37  5 37         0.000       0.000      0.015
 C5   C6   N1   H6 #15        37 37 38  5         0.000       0.000      0.046
 C5   C6   H6   N1 #7         37 37  5 38         0.000       0.000      0.046
 N1   C6   H6   C5 #4         38 37  5 37         0.000       0.000      0.046
 C2   N2   N3   O1 #11        37 67  9 32         0.000       0.000      0.070
 C2   N2   O1   N3 #9         37 67 32  9         0.000       0.000      0.070
 N3   N2   O1   C2 #1          9 67 32 37         0.000       0.000      0.070

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   C3 #2      C4 #3      C5       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C2   C3 #2      C4 #3      H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C2   N1 #7      C6 #5      C5       37  38  37  37     0       0.005     0.000   0.000   7.000   0.000
 C2   N1 #7      C6 #5      H6       37  38  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C2   N2 #8      N3 #9      C7       37  67   9   4     0    -180.000     0.000   0.000  12.000   0.000
 C3   C2 #1      N1 #7      C6       37  37  38  37     0      -0.004     0.000   0.000   7.000   0.000
 C3   C2 #1      N2 #8      N3       37  37  67   9     1    -180.000     0.000   0.000   1.800   0.000
 C3   C2 #1      N2 #8      O1       37  37  67  32     1       0.003     0.000   0.000   1.800   0.000
 C3   C4 #3      C5 #4      C6       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C3   C4 #3      C5 #4      H5       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C4   C3 #2      C2 #1      N1       37  37  37  38     0       0.003     0.000   0.000   7.000   0.000
 C4   C3 #2      C2 #1      N2       37  37  37  67     0     179.998     0.000   0.000   7.000   0.000
 C4   C5 #4      C6 #5      N1       37  37  37  38     0      -0.004     0.000   0.000   7.000   0.000
 C4   C5 #4      C6 #5      H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #3      C3 #2      H3       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C6   C5 #4      C4 #3      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   N1 #7      C2 #1      N2       37  38  37  67     0    -179.999     0.000   0.000   7.000   0.000
 C7   N3 #9      N2 #8      O1        4   9  67  32     0      -0.002     0.000   0.000  12.000   0.000
 N1   C2 #1      C3 #2      H3       38  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 N1   C2 #1      N2 #8      N3       38  37  67   9     1      -0.005     0.000   0.000   1.800   0.000
 N1   C2 #1      N2 #8      O1       38  37  67  32     1     179.998     0.000   0.000   1.800   0.000
 N1   C6 #5      C5 #4      H5       38  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 N2   C2 #1      C3 #2      H3       67  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H3   C3 #2      C4 #3      H4        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H4   C4 #3      C5 #4      H5        5  37  37   5     0      -0.006     0.000   0.000   7.000   0.000
 H5   C5 #4      C6 #5      H6        5  37  37   5     0       0.006     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.210    22.196    37.834   -15.638     3.013     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #4      C2 #1       2.728    4.984    7.144   -2.160   -3.793  4.193  0.068 
 C6 #5      C3 #2       2.739    4.794    6.898   -2.103   -2.143  4.193  0.068 
 C7 #6      C2 #1       3.528    0.124    0.528   -0.404   13.015  4.174  0.068 
 C7 #6      C3 #2       4.659   -0.050    0.016   -0.066   -7.015  4.174  0.068 
 N1 #7      C4 #3       2.804    2.251    3.539   -1.288    8.117  3.995  0.065 
 N1 #7      C7 #6       3.952   -0.066    0.070   -0.136  -34.111  3.971  0.066 
 N2 #8      C4 #3       3.750   -0.048    0.169   -0.217   -8.534  4.035  0.067 
 N2 #8      C5 #4       4.205   -0.063    0.039   -0.103  -10.161  4.035  0.067 
 N2 #8      C6 #5       3.638   -0.019    0.245   -0.264    9.378  4.035  0.067 
 N3 #9      C3 #2       3.599   -0.012    0.259   -0.271    3.204  4.015  0.066 
 N3 #9      C6 #5       3.970   -0.066    0.077   -0.143   -4.137  4.015  0.066 
 N3 #9      N1 #7       2.619    2.705    4.199   -1.494   18.107  3.762  0.072 
 N4 #10     C2 #1       4.648   -0.044    0.011   -0.055  -11.105  4.055  0.068 
 N4 #10     N2 #8       3.229    0.180    0.645   -0.465  -36.732  3.866  0.072 
 O1 #11     C3 #2       2.796    2.042    3.250   -1.209    8.309  3.955  0.064 
 O1 #11     C4 #3       4.185   -0.058    0.031   -0.089    7.444  3.955  0.064 
 O1 #11     C7 #6       2.544    5.002    7.140   -2.138  -40.297  3.930  0.065 
 O1 #11     N1 #7       3.568   -0.071    0.109   -0.180   27.018  3.680  0.074 
 O1 #11     N4 #10      3.284    0.040    0.392   -0.352   35.122  3.767  0.072 
 H3 #12     C5 #4       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #12     C6 #5       3.825   -0.024    0.022   -0.047    2.057  3.793  0.025 
 H3 #12     N1 #7       3.408   -0.032    0.037   -0.069   -6.698  3.450  0.032 
 H3 #12     N2 #8       2.730    0.305    0.625   -0.320   11.664  3.526  0.030 
 H3 #12     O1 #11      2.507    0.593    1.059   -0.466  -12.333  3.368  0.034 
 H4 #13     C2 #1       3.378   -0.001    0.104   -0.105    3.073  3.793  0.025 
 H4 #13     C6 #5       3.380   -0.001    0.103   -0.104    1.743  3.793  0.025 
 H4 #13     H3 #12      2.491    0.049    0.184   -0.135    2.205  2.970  0.022 
 H5 #14     C2 #1       3.812   -0.025    0.023   -0.048    3.637  3.793  0.025 
 H5 #14     C3 #2       3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H5 #14     N1 #7       3.385   -0.032    0.041   -0.072   -6.743  3.450  0.032 
 H5 #14     H4 #13      2.498    0.045    0.178   -0.133    2.200  2.970  0.022 
 H6 #15     C2 #1       3.273    0.023    0.151   -0.128    3.170  3.793  0.025 
 H6 #15     C3 #2       3.825   -0.024    0.022   -0.046   -1.928  3.793  0.025 
 H6 #15     C4 #3       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H6 #15     H5 #14      2.496    0.046    0.180   -0.134    2.201  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZYEP

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2         4    C2 #3         2    C3 #4         2
 C7 #5        37    C8 #6        37    C9 #7        37    C10 #8       37
 C11 #9       37    C12 #10      37    C4 #11        1    C5 #12        1
 C6 #13        1    N2 #14       40    N1 #15       42    H8 #16        5
 H9 #17        5    H10 #18       5    H11 #19       5    H12 #20       5
 H41 #21       5    H42 #22       5    H43 #23       5    H51 #24       5
 H52 #25       5    H53 #26       5    H61 #27       5    H62 #28       5
 H63 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       CSP    C2 #3       C=C    C3 #4       C=C 
 C7 #5       CB     C8 #6       CB     C9 #7       CB     C10 #8      CB  
 C11 #9      CB     C12 #10     CB     C4 #11      CR     C5 #12      CR  
 C6 #13      CR     N2 #14      NC=C   N1 #15      NSP    H8 #16      HC  
 H9 #17      HC     H10 #18     HC     H11 #19     HC     H12 #20     HC  
 H41 #21     HC     H42 #22     HC     H43 #23     HC     H51 #24     HC  
 H52 #25     HC     H53 #26     HC     H61 #27     HC     H62 #28     HC  
 H63 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.331    C1 #2      0.492    C2 #3      0.037    C3 #4      0.201
 C7 #5      0.028    C8 #6     -0.150    C9 #7     -0.150    C10 #8    -0.150
 C11 #9    -0.150    C12 #10   -0.150    C4 #11     0.230    C5 #12     0.369
 C6 #13     0.369    N2 #14    -0.838    N1 #15    -0.557    H8 #16     0.150
 H9 #17     0.150    H10 #18    0.150    H11 #19    0.150    H12 #20    0.150
 H41 #21    0.000    H42 #22    0.000    H43 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H62 #28    0.000
 H63 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C7 #5      0.000    C8 #6      0.000    C9 #7      0.000    C10 #8     0.000
 C11 #9     0.000    C12 #10    0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    N2 #14     0.000    N1 #15     0.000    H8 #16     0.000
 H9 #17     0.000    H10 #18    0.000    H11 #19    0.000    H12 #20    0.000
 H41 #21    0.000    H42 #22    0.000    H43 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H62 #28    0.000
 H63 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     47.66782
 
 Bond Stretching          4.92278
 Angle Bending            4.56678
 Out-of-Plane Bending    -0.08730
 Stretch-Bend            -1.56280
 Bond Torsion
     Rotatable Bonds     17.28233
     Ring Bonds           0.01479
     Total Torsion       17.29712
 Nonbonded
     vdW Repulsion       62.57253
     vdW Attraction     -34.19558
     Net vdW             28.37694
 Electrostatic           -5.84570
 
     RMS gradient =  3.10E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C3 #4         15    2     0      1.789    1.720    0.069     1.179     3.896
 S1 #1      C4 #11        15    1     0      1.809    1.805    0.004     0.003     2.893
 C1 #2      C2 #3          4    2     1      1.435    1.415    0.020     0.163     5.657
 C1 #2      N1 #15         4   42     0      1.162    1.160    0.002     0.004    16.582
 C2 #3      C3 #4          2    2     0      1.367    1.333    0.034     0.722     9.505
 C2 #3      C7 #5          2   37     1      1.485    1.449    0.036     0.444     5.007
 C3 #4      N2 #14         2   40     0      1.414    1.370    0.044     0.765     6.110
 C7 #5      C8 #6         37   37     0      1.404    1.374    0.030     0.331     5.573
 C7 #5      C12 #10       37   37     0      1.404    1.374    0.030     0.338     5.573
 C8 #6      C9 #7         37   37     0      1.396    1.374    0.022     0.190     5.573
 C8 #6      H8 #16        37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #7      C10 #8        37   37     0      1.393    1.374    0.019     0.146     5.573
 C9 #7      H9 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #8     C11 #9        37   37     0      1.394    1.374    0.020     0.150     5.573
 C10 #8     H10 #18       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #9     C12 #10       37   37     0      1.397    1.374    0.023     0.198     5.573
 C11 #9     H11 #19       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #10    H12 #20       37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #11     H41 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #11     H42 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H43 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     N2 #14         1   40     0      1.466    1.446    0.020     0.138     4.922
 C5 #12     H51 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #12     H52 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #12     H53 #26        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #13     N2 #14         1   40     0      1.464    1.446    0.018     0.117     4.922
 C6 #13     H61 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #13     H62 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #13     H63 #29        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.9228


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   S1 #1      C4     2   15    1    0      98.747     97.853      0.894      0.023      1.321
 C2   C1 #2      N1     2    4   42    1     177.721    180.000     -2.279      0.054      0.474
 C1   C2 #3      C3     4    2    2    1     122.611    121.053      1.558      0.048      0.902
 C1   C2 #3      C7     4    2   37    2     115.228    121.093     -5.865      0.678      0.864
 C3   C2 #3      C7     2    2   37    1     122.144    117.508      4.636      0.273      0.598
 S1   C3 #4      C2    15    2    2    0     117.522    121.553     -4.031      0.341      0.931
 S1   C3 #4      N2    15    2   40    0     118.628    128.924    -10.296      2.229      0.895
 C2   C3 #4      N2     2    2   40    0     123.834    126.830     -2.996      0.155      0.773
 C2   C7 #5      C8     2   37   37    1     120.677    119.695      0.982      0.015      0.712
 C2   C7 #5      C12    2   37   37    1     120.489    119.695      0.794      0.010      0.712
 C8   C7 #5      C12   37   37   37    0     118.813    119.977     -1.164      0.020      0.669
 C7   C8 #6      C9    37   37   37    0     120.574    119.977      0.597      0.005      0.669
 C7   C8 #6      H8    37   37    5    0     120.228    120.571     -0.343      0.001      0.563
 C9   C8 #6      H8    37   37    5    0     119.197    120.571     -1.374      0.024      0.563
 C8   C9 #7      C10   37   37   37    0     120.035    119.977      0.058      0.000      0.669
 C8   C9 #7      H9    37   37    5    0     119.904    120.571     -0.667      0.006      0.563
 C10  C9 #7      H9    37   37    5    0     120.061    120.571     -0.510      0.003      0.563
 C9   C10 #8     C11   37   37   37    0     119.999    119.977      0.022      0.000      0.669
 C9   C10 #8     H10   37   37    5    0     119.990    120.571     -0.581      0.004      0.563
 C11  C10 #8     H10   37   37    5    0     120.010    120.571     -0.561      0.004      0.563
 C10  C11 #9     C12   37   37   37    0     120.086    119.977      0.109      0.000      0.669
 C10  C11 #9     H11   37   37    5    0     119.963    120.571     -0.608      0.005      0.563
 C12  C11 #9     H11   37   37    5    0     119.950    120.571     -0.621      0.005      0.563
 C7   C12 #10    C11   37   37   37    0     120.488    119.977      0.511      0.004      0.669
 C7   C12 #10    H12   37   37    5    0     120.650    120.571      0.079      0.000      0.563
 C11  C12 #10    H12   37   37    5    0     118.862    120.571     -1.709      0.036      0.563
 S1   C4 #11     H41   15    1    5    0     110.555    109.609      0.946      0.011      0.576
 S1   C4 #11     H42   15    1    5    0     109.225    109.609     -0.384      0.002      0.576
 S1   C4 #11     H43   15    1    5    0     110.682    109.609      1.073      0.014      0.576
 H41  C4 #11     H42    5    1    5    0     108.544    108.836     -0.292      0.001      0.516
 H41  C4 #11     H43    5    1    5    0     109.279    108.836      0.443      0.002      0.516
 H42  C4 #11     H43    5    1    5    0     108.502    108.836     -0.334      0.001      0.516
 N2   C5 #12     H51   40    1    5    0     112.371    109.870      2.501      0.097      0.719
 N2   C5 #12     H52   40    1    5    0     110.490    109.870      0.620      0.006      0.719
 N2   C5 #12     H53   40    1    5    0     110.080    109.870      0.210      0.001      0.719
 H51  C5 #12     H52    5    1    5    0     106.655    108.836     -2.181      0.055      0.516
 H51  C5 #12     H53    5    1    5    0     108.903    108.836      0.067      0.000      0.516
 H52  C5 #12     H53    5    1    5    0     108.198    108.836     -0.638      0.005      0.516
 N2   C6 #13     H61   40    1    5    0     111.120    109.870      1.250      0.024      0.719
 N2   C6 #13     H62   40    1    5    0     110.438    109.870      0.568      0.005      0.719
 N2   C6 #13     H63   40    1    5    0     110.843    109.870      0.973      0.015      0.719
 H61  C6 #13     H62    5    1    5    0     106.924    108.836     -1.912      0.042      0.516
 H61  C6 #13     H63    5    1    5    0     109.196    108.836      0.360      0.001      0.516
 H62  C6 #13     H63    5    1    5    0     108.195    108.836     -0.641      0.005      0.516
 C3   N2 #14     C5     2   40    1    0     121.656    118.873      2.783      0.166      0.998
 C3   N2 #14     C6     2   40    1    0     121.696    118.873      2.823      0.171      0.998
 C5   N2 #14     C6     1   40    1    0     113.683    113.703     -0.020      0.000      1.064

     TOTAL ANGLE STRAIN ENERGY =     4.5668


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   S1 #1      C4     2   15    1    0      98.747      0.894      0.069      0.047      0.300
 C4   S1 #1      C3     1   15    2    0      98.747      0.894      0.004      0.002      0.300
 C1   C2 #3      C3     4    2    2    2     122.611      1.558      0.020      0.024      0.300
 C3   C2 #3      C1     2    2    4    2     122.611      1.558      0.034      0.039      0.300
 C1   C2 #3      C7     4    2   37    3     115.228     -5.865      0.020     -0.090      0.300
 C7   C2 #3      C1    37    2    4    3     115.228     -5.865      0.036     -0.161      0.300
 C3   C2 #3      C7     2    2   37    2     122.144      4.636      0.034      0.056      0.143
 C7   C2 #3      C3    37    2    2    2     122.144      4.636      0.036      0.073      0.172
 S1   C3 #4      C2    15    2    2    0     117.522     -4.031      0.069     -0.351      0.500
 C2   C3 #4      S1     2    2   15    0     117.522     -4.031      0.034     -0.102      0.300
 S1   C3 #4      N2    15    2   40    0     118.628    -10.296      0.069     -0.898      0.500
 N2   C3 #4      S1    40    2   15    0     118.628    -10.296      0.044     -0.338      0.300
 C2   C3 #4      N2     2    2   40    0     123.834     -2.996      0.034     -0.073      0.289
 N2   C3 #4      C2    40    2    2    0     123.834     -2.996      0.044     -0.128      0.390
 C2   C7 #5      C8     2   37   37    1     120.677      0.982      0.036      0.029      0.321
 C8   C7 #5      C2    37   37    2    1     120.677      0.982      0.030      0.017      0.235
 C2   C7 #5      C12    2   37   37    1     120.489      0.794      0.036      0.023      0.321
 C12  C7 #5      C2    37   37    2    1     120.489      0.794      0.030      0.014      0.235
 C8   C7 #5      C12   37   37   37    0     118.813     -1.164      0.030      0.036     -0.411
 C12  C7 #5      C8    37   37   37    0     118.813     -1.164      0.030      0.036     -0.411
 C7   C8 #6      C9    37   37   37    0     120.574      0.597      0.030     -0.018     -0.411
 C9   C8 #6      C7    37   37   37    0     120.574      0.597      0.022     -0.014     -0.411
 C7   C8 #6      H8    37   37    5    0     120.228     -0.343      0.030     -0.006      0.250
 H8   C8 #6      C7     5   37   37    0     120.228     -0.343      0.004     -0.001      0.279
 C9   C8 #6      H8    37   37    5    0     119.197     -1.374      0.022     -0.019      0.250
 H8   C8 #6      C9     5   37   37    0     119.197     -1.374      0.004     -0.004      0.279
 C8   C9 #7      C10   37   37   37    0     120.035      0.058      0.022     -0.001     -0.411
 C10  C9 #7      C8    37   37   37    0     120.035      0.058      0.019     -0.001     -0.411
 C8   C9 #7      H9    37   37    5    0     119.904     -0.667      0.022     -0.009      0.250
 H9   C9 #7      C8     5   37   37    0     119.904     -0.667      0.003     -0.001      0.279
 C10  C9 #7      H9    37   37    5    0     120.061     -0.510      0.019     -0.006      0.250
 H9   C9 #7      C10    5   37   37    0     120.061     -0.510      0.003     -0.001      0.279
 C9   C10 #8     C11   37   37   37    0     119.999      0.022      0.019      0.000     -0.411
 C11  C10 #8     C9    37   37   37    0     119.999      0.022      0.020      0.000     -0.411
 C9   C10 #8     H10   37   37    5    0     119.990     -0.581      0.019     -0.007      0.250
 H10  C10 #8     C9     5   37   37    0     119.990     -0.581      0.003     -0.001      0.279
 C11  C10 #8     H10   37   37    5    0     120.010     -0.561      0.020     -0.007      0.250
 H10  C10 #8     C11    5   37   37    0     120.010     -0.561      0.003     -0.001      0.279
 C10  C11 #9     C12   37   37   37    0     120.086      0.109      0.020     -0.002     -0.411
 C12  C11 #9     C10   37   37   37    0     120.086      0.109      0.023     -0.003     -0.411
 C10  C11 #9     H11   37   37    5    0     119.963     -0.608      0.020     -0.008      0.250
 H11  C11 #9     C10    5   37   37    0     119.963     -0.608      0.003     -0.001      0.279
 C12  C11 #9     H11   37   37    5    0     119.950     -0.621      0.023     -0.009      0.250
 H11  C11 #9     C12    5   37   37    0     119.950     -0.621      0.003     -0.001      0.279
 C7   C12 #10    C11   37   37   37    0     120.488      0.511      0.030     -0.016     -0.411
 C11  C12 #10    C7    37   37   37    0     120.488      0.511      0.023     -0.012     -0.411
 C7   C12 #10    H12   37   37    5    0     120.650      0.079      0.030      0.001      0.250
 H12  C12 #10    C7     5   37   37    0     120.650      0.079      0.004      0.000      0.279
 C11  C12 #10    H12   37   37    5    0     118.862     -1.709      0.023     -0.024      0.250
 H12  C12 #10    C11    5   37   37    0     118.862     -1.709      0.004     -0.005      0.279
 S1   C4 #11     H41   15    1    5    0     110.555      0.946      0.004      0.002      0.255
 H41  C4 #11     S1     5    1   15    0     110.555      0.946      0.001      0.000      0.018
 S1   C4 #11     H42   15    1    5    0     109.225     -0.384      0.004     -0.001      0.255
 H42  C4 #11     S1     5    1   15    0     109.225     -0.384      0.000      0.000      0.018
 S1   C4 #11     H43   15    1    5    0     110.682      1.073      0.004      0.002      0.255
 H43  C4 #11     S1     5    1   15    0     110.682      1.073      0.000      0.000      0.018
 H41  C4 #11     H42    5    1    5    0     108.544     -0.292      0.001      0.000      0.115
 H42  C4 #11     H41    5    1    5    0     108.544     -0.292      0.000      0.000      0.115
 H41  C4 #11     H43    5    1    5    0     109.279      0.443      0.001      0.000      0.115
 H43  C4 #11     H41    5    1    5    0     109.279      0.443      0.000      0.000      0.115
 H42  C4 #11     H43    5    1    5    0     108.502     -0.334      0.000      0.000      0.115
 H43  C4 #11     H42    5    1    5    0     108.502     -0.334      0.000      0.000      0.115
 N2   C5 #12     H51   40    1    5    0     112.371      2.501      0.020      0.042      0.335
 H51  C5 #12     N2     5    1   40    0     112.371      2.501      0.002      0.000      0.023
 N2   C5 #12     H52   40    1    5    0     110.490      0.620      0.020      0.011      0.335
 H52  C5 #12     N2     5    1   40    0     110.490      0.620      0.003      0.000      0.023
 N2   C5 #12     H53   40    1    5    0     110.080      0.210      0.020      0.004      0.335
 H53  C5 #12     N2     5    1   40    0     110.080      0.210      0.001      0.000      0.023
 H51  C5 #12     H52    5    1    5    0     106.655     -2.181      0.002     -0.001      0.115
 H52  C5 #12     H51    5    1    5    0     106.655     -2.181      0.003     -0.002      0.115
 H51  C5 #12     H53    5    1    5    0     108.903      0.067      0.002      0.000      0.115
 H53  C5 #12     H51    5    1    5    0     108.903      0.067      0.001      0.000      0.115
 H52  C5 #12     H53    5    1    5    0     108.198     -0.638      0.003     -0.001      0.115
 H53  C5 #12     H52    5    1    5    0     108.198     -0.638      0.001      0.000      0.115
 N2   C6 #13     H61   40    1    5    0     111.120      1.250      0.018      0.019      0.335
 H61  C6 #13     N2     5    1   40    0     111.120      1.250      0.002      0.000      0.023
 N2   C6 #13     H62   40    1    5    0     110.438      0.568      0.018      0.009      0.335
 H62  C6 #13     N2     5    1   40    0     110.438      0.568      0.003      0.000      0.023
 N2   C6 #13     H63   40    1    5    0     110.843      0.973      0.018      0.015      0.335
 H63  C6 #13     N2     5    1   40    0     110.843      0.973      0.002      0.000      0.023
 H61  C6 #13     H62    5    1    5    0     106.924     -1.912      0.002     -0.001      0.115
 H62  C6 #13     H61    5    1    5    0     106.924     -1.912      0.003     -0.002      0.115
 H61  C6 #13     H63    5    1    5    0     109.196      0.360      0.002      0.000      0.115
 H63  C6 #13     H61    5    1    5    0     109.196      0.360      0.002      0.000      0.115
 H62  C6 #13     H63    5    1    5    0     108.195     -0.641      0.003     -0.001      0.115
 H63  C6 #13     H62    5    1    5    0     108.195     -0.641      0.002      0.000      0.115
 C3   N2 #14     C5     2   40    1    0     121.656      2.783      0.044      0.091      0.300
 C5   N2 #14     C3     1   40    2    0     121.656      2.783      0.020      0.042      0.300
 C3   N2 #14     C6     2   40    1    0     121.696      2.823      0.044      0.093      0.300
 C6   N2 #14     C3     1   40    2    0     121.696      2.823      0.018      0.039      0.300
 C5   N2 #14     C6     1   40    1    0     113.683     -0.020      0.020      0.000      0.300
 C6   N2 #14     C5     1   40    1    0     113.683     -0.020      0.018      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.5628


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   C7 #5          4  2  2 37        -1.323       0.001      0.020
 C1   C2   C7   C3 #4          4  2 37  2         1.231       0.001      0.020
 C3   C2   C7   C1 #2          2  2 37  4        -1.316       0.001      0.020
 S1   C3   C2   N2 #14        15  2  2 40         1.207       0.001      0.020
 S1   C3   N2   C2 #3         15  2 40  2        -1.220       0.001      0.020
 C2   C3   N2   S1 #1          2  2 40 15         1.289       0.001      0.020
 C2   C7   C8   C12 #10        2 37 37 37        -1.479       0.001      0.031
 C2   C7   C12  C8 #6          2 37 37 37         1.476       0.001      0.031
 C8   C7   C12  C2 #3         37 37 37  2        -1.452       0.001      0.031
 C7   C8   C9   H8 #16        37 37 37  5        -0.293       0.000      0.015
 C7   C8   H8   C9 #7         37 37  5 37         0.292       0.000      0.015
 C9   C8   H8   C7 #5         37 37  5 37        -0.289       0.000      0.015
 C8   C9   C10  H9 #17        37 37 37  5         0.201       0.000      0.015
 C8   C9   H9   C10 #8        37 37  5 37        -0.201       0.000      0.015
 C10  C9   H9   C8 #6         37 37  5 37         0.201       0.000      0.015
 C9   C10  C11  H10 #18       37 37 37  5         0.327       0.000      0.015
 C9   C10  H10  C11 #9        37 37  5 37        -0.327       0.000      0.015
 C11  C10  H10  C9 #7         37 37  5 37         0.327       0.000      0.015
 C10  C11  C12  H11 #19       37 37 37  5         0.322       0.000      0.015
 C10  C11  H11  C12 #10       37 37  5 37        -0.322       0.000      0.015
 C12  C11  H11  C10 #8        37 37  5 37         0.322       0.000      0.015
 C7   C12  C11  H12 #20       37 37 37  5         0.000       0.000      0.015
 C7   C12  H12  C11 #9        37 37  5 37         0.000       0.000      0.015
 C11  C12  H12  C7 #5         37 37  5 37         0.000       0.000      0.015
 C3   N2   C5   C6 #13         2 40  1  1       -17.518      -0.034     -0.005
 C3   N2   C6   C5 #12         2 40  1  1        17.526      -0.034     -0.005
 C5   N2   C6   C3 #4          1 40  1  2       -16.247      -0.029     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0873


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C3 #4      C2 #3      C1       15   2   2   4     0       3.875     0.055   0.000  12.000   0.000
 S1   C3 #4      C2 #3      C7       15   2   2  37     0    -174.563     0.108   0.000  12.000   0.000
 S1   C3 #4      N2 #14     C5       15   2  40   1     0    -126.788     2.373   0.000   3.700   0.000
 S1   C3 #4      N2 #14     C6       15   2  40   1     0      32.494     1.068   0.000   3.700   0.000
 C1   C2 #3      C3 #4      N2        4   2   2  40     0    -177.578     0.021   0.000  12.000   0.000
 C1   C2 #3      C7 #5      C8        4   2  37  37     1    -116.823     1.593   0.000   2.000   0.000
 C1   C2 #3      C7 #5      C12       4   2  37  37     1      61.460     1.543   0.000   2.000   0.000
 C2   C3 #4      S1 #1      C4        2   2  15   1     0    -104.120     1.338   0.000   1.423   0.000
 C2   C3 #4      N2 #14     C5        2   2  40   1     0      54.680     2.463   0.000   3.700   0.000
 C2   C3 #4      N2 #14     C6        2   2  40   1     0    -146.038     1.155   0.000   3.700   0.000
 C2   C7 #5      C8 #6      C9        2  37  37  37     0     179.123     0.002   0.000   7.000   0.000
 C2   C7 #5      C8 #6      H8        2  37  37   5     0      -1.216     0.003   0.000   7.000   0.000
 C2   C7 #5      C12 #10    C11       2  37  37  37     0    -179.097     0.002   0.000   7.000   0.000
 C2   C7 #5      C12 #10    H12       2  37  37   5     0       0.952     0.002   0.000   7.000   0.000
 C3   S1 #1      C4 #11     H41       2  15   1   5     0      59.391     0.000   0.000   0.000   0.400
 C3   S1 #1      C4 #11     H42       2  15   1   5     0     178.763     0.000   0.000   0.000   0.400
 C3   S1 #1      C4 #11     H43       2  15   1   5     0     -61.839     0.001   0.000   0.000   0.400
 C3   C2 #3      C7 #5      C8        2   2  37  37     1      61.723     1.197   0.000   1.542   0.434
 C3   C2 #3      C7 #5      C12       2   2  37  37     1    -119.994     1.591   0.000   1.542   0.434
 C3   N2 #14     C5 #12     H51       2  40   1   5     0       4.129     0.247   0.000   0.000   0.250
 C3   N2 #14     C5 #12     H52       2  40   1   5     0     123.119     0.248   0.000   0.000   0.250
 C3   N2 #14     C5 #12     H53       2  40   1   5     0    -117.436     0.249   0.000   0.000   0.250
 C3   N2 #14     C6 #13     H61       2  40   1   5     0      40.017     0.062   0.000   0.000   0.250
 C3   N2 #14     C6 #13     H62       2  40   1   5     0     158.505     0.071   0.000   0.000   0.250
 C3   N2 #14     C6 #13     H63       2  40   1   5     0     -81.599     0.072   0.000   0.000   0.250
 C7   C2 #3      C3 #4      N2       37   2   2  40     0       3.984     0.058   0.000  12.000   0.000
 C7   C8 #6      C9 #7      C10      37  37  37  37     0      -0.376     0.000   0.000   7.000   0.000
 C7   C8 #6      C9 #7      H9       37  37  37   5     0     179.856     0.000   0.000   7.000   0.000
 C7   C12 #10    C11 #9     C10      37  37  37  37     0       0.317     0.000   0.000   7.000   0.000
 C7   C12 #10    C11 #9     H11      37  37  37   5     0     179.945     0.000   0.000   7.000   0.000
 C8   C7 #5      C12 #10    C11      37  37  37  37     0      -0.782     0.001   0.000   7.000   0.000
 C8   C7 #5      C12 #10    H12      37  37  37   5     0     179.267     0.001   0.000   7.000   0.000
 C8   C9 #7      C10 #8     C11      37  37  37  37     0      -0.104     0.000   0.000   7.000   0.000
 C8   C9 #7      C10 #8     H10      37  37  37   5     0    -179.727     0.000   0.000   7.000   0.000
 C9   C8 #6      C7 #5      C12      37  37  37  37     0       0.812     0.001   0.000   7.000   0.000
 C9   C10 #8     C11 #9     C12      37  37  37  37     0       0.133     0.000   0.000   7.000   0.000
 C9   C10 #8     C11 #9     H11      37  37  37   5     0    -179.495     0.001   0.000   7.000   0.000
 C10  C9 #7      C8 #6      H8       37  37  37   5     0     179.960     0.000   0.000   7.000   0.000
 C10  C11 #9     C12 #10    H12      37  37  37   5     0    -179.732     0.000   0.000   7.000   0.000
 C11  C10 #8     C9 #7      H9       37  37  37   5     0     179.663     0.000   0.000   7.000   0.000
 C12  C7 #5      C8 #6      H8       37  37  37   5     0    -179.527     0.000   0.000   7.000   0.000
 C12  C11 #9     C10 #8     H10      37  37  37   5     0     179.756     0.000   0.000   7.000   0.000
 C4   S1 #1      C3 #4      N2        1  15   2  40     0      77.255     1.354   0.000   1.423   0.000
 C5   N2 #14     C6 #13     H61       1  40   1   5     0    -159.181     0.067   0.000   0.000   0.250
 C5   N2 #14     C6 #13     H62       1  40   1   5     0     -40.693     0.059   0.000   0.000   0.250
 C5   N2 #14     C6 #13     H63       1  40   1   5     0      79.203     0.058   0.000   0.000   0.250
 C6   N2 #14     C5 #12     H51       1  40   1   5     0    -156.682     0.082   0.000   0.000   0.250
 C6   N2 #14     C5 #12     H52       1  40   1   5     0     -37.691     0.076   0.000   0.000   0.250
 C6   N2 #14     C5 #12     H53       1  40   1   5     0      81.753     0.073   0.000   0.000   0.250
 H8   C8 #6      C9 #7      H9        5  37  37   5     0       0.192     0.000   0.000   7.000   0.000
 H9   C9 #7      C10 #8     H10       5  37  37   5     0       0.041     0.000   0.000   7.000   0.000
 H10  C10 #8     C11 #9     H11       5  37  37   5     0       0.128     0.000   0.000   7.000   0.000
 H11  C11 #9     C12 #10    H12       5  37  37   5     0      -0.103     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    17.2971


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    39.814    28.377    62.573   -34.196    -5.846    17.282

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #2      S1 #1       2.992    4.629    7.267   -2.638  -13.334  4.268  0.133 
 C7 #5      S1 #1       4.120   -0.126    0.220   -0.346   -0.561  4.286  0.134 
 C8 #6      S1 #1       4.814   -0.095    0.029   -0.125    3.389  4.286  0.134 
 C8 #6      C1 #2       3.532    0.121    0.522   -0.402   -5.133  4.174  0.068 
 C8 #6      C3 #4       3.170    0.949    1.779   -0.830   -2.332  4.193  0.068 
 C9 #7      C1 #2       4.714   -0.047    0.014   -0.061   -5.145  4.174  0.068 
 C9 #7      C2 #3       3.794   -0.024    0.236   -0.260   -0.356  4.193  0.068 
 C9 #7      C3 #4       4.496   -0.058    0.028   -0.086   -2.203  4.193  0.068 
 C10 #8     C2 #3       4.293   -0.066    0.050   -0.116   -0.420  4.193  0.068 
 C10 #8     C7 #5       2.808    3.787    5.586   -1.799   -0.371  4.193  0.068 
 C11 #9     C1 #2       4.393   -0.062    0.035   -0.097   -5.517  4.174  0.068 
 C11 #9     C2 #3       3.792   -0.023    0.238   -0.261   -0.356  4.193  0.068 
 C11 #9     C3 #4       4.787   -0.045    0.012   -0.057   -2.070  4.193  0.068 
 C11 #9     C8 #6       2.789    4.038    5.914   -1.876    1.974  4.193  0.068 
 C12 #10    S1 #1       5.116   -0.070    0.013   -0.083    3.191  4.286  0.134 
 C12 #10    C1 #2       3.089    1.252    2.202   -0.950   -5.857  4.174  0.068 
 C12 #10    C3 #4       3.572    0.099    0.484   -0.385   -2.073  4.193  0.068 
 C12 #10    C9 #7       2.791    4.018    5.888   -1.870    1.973  4.193  0.068 
 C4 #11     C1 #2       3.876   -0.061    0.118   -0.179    9.573  4.053  0.067 
 C4 #11     C2 #3       3.604    0.009    0.305   -0.296    0.574  4.075  0.067 
 C5 #12     S1 #1       3.952   -0.109    0.260   -0.370   -7.604  4.180  0.128 
 C5 #12     C1 #2       4.500   -0.050    0.017   -0.067   13.256  4.053  0.067 
 C5 #12     C2 #3       3.142    0.706    1.423   -0.717    1.054  4.075  0.067 
 C5 #12     C7 #5       3.136    0.727    1.454   -0.726    1.093  4.075  0.067 
 C5 #12     C8 #6       3.481    0.089    0.460   -0.371   -5.207  4.075  0.067 
 C5 #12     C9 #7       4.267   -0.062    0.037   -0.098   -4.259  4.075  0.067 
 C5 #12     C10 #8      4.700   -0.042    0.010   -0.052   -3.871  4.075  0.067 
 C5 #12     C11 #9      4.460   -0.053    0.021   -0.074   -4.076  4.075  0.067 
 C5 #12     C12 #10     3.715   -0.031    0.212   -0.243   -4.883  4.075  0.067 
 C5 #12     C4 #11      4.012   -0.067    0.053   -0.120    6.941  3.938  0.068 
 C6 #13     S1 #1       3.156    1.825    3.405   -1.581   -9.490  4.180  0.128 
 C6 #13     C2 #3       3.722   -0.033    0.207   -0.240    0.892  4.075  0.067 
 C6 #13     C7 #5       4.274   -0.061    0.036   -0.097    0.805  4.075  0.067 
 C6 #13     C8 #6       4.246   -0.062    0.039   -0.102   -4.280  4.075  0.067 
 C6 #13     C4 #11      3.835   -0.066    0.095   -0.161    7.255  3.938  0.068 
 N2 #14     C1 #2       3.774   -0.053    0.157   -0.210  -26.861  4.032  0.068 
 N2 #14     C7 #5       2.946    1.572    2.644   -1.071   -1.979  4.055  0.068 
 N2 #14     C8 #6       3.221    0.456    1.061   -0.605   12.765  4.055  0.068 
 N2 #14     C9 #7       4.357   -0.058    0.027   -0.085    9.475  4.055  0.068 
 N2 #14     C12 #10     3.972   -0.067    0.088   -0.155   10.381  4.055  0.068 
 N2 #14     C4 #11      3.358    0.081    0.460   -0.379  -14.091  3.914  0.070 
 N1 #15     S1 #1       3.672    0.027    0.615   -0.588   16.453  4.162  0.130 
 N1 #15     C3 #4       3.538    0.036    0.366   -0.330   -7.773  4.055  0.068 
 N1 #15     C7 #5       3.485    0.073    0.437   -0.364   -1.115  4.055  0.068 
 N1 #15     C8 #6       4.519   -0.050    0.017   -0.067    6.073  4.055  0.068 
 N1 #15     C12 #10     3.869   -0.061    0.123   -0.185    7.081  4.055  0.068 
 N1 #15     C4 #11      4.451   -0.047    0.013   -0.060   -9.452  3.914  0.070 
 H8 #16     C1 #2       3.760   -0.025    0.025   -0.050    6.434  3.763  0.025 
 H8 #16     C2 #3       2.730    0.635    1.047   -0.411    0.492  3.793  0.025 
 H8 #16     C3 #4       3.057    0.128    0.327   -0.199    3.222  3.793  0.025 
 H8 #16     C10 #8      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #16     C11 #9      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H8 #16     C12 #10     3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H8 #16     C5 #12      3.656   -0.028    0.023   -0.051    4.961  3.599  0.028 
 H8 #16     C6 #13      3.744   -0.026    0.017   -0.043    4.846  3.599  0.028 
 H8 #16     N2 #14      3.034    0.044    0.213   -0.169  -13.537  3.563  0.030 
 H9 #17     C7 #5       3.415   -0.006    0.091   -0.097    0.306  3.793  0.025 
 H9 #17     C11 #9      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H9 #17     C12 #10     3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H9 #17     H8 #16      2.469    0.060    0.203   -0.143    2.224  2.970  0.022 
 H10 #18    C7 #5       3.895   -0.024    0.017   -0.041    0.359  3.793  0.025 
 H10 #18    C8 #6       3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H10 #18    C12 #10     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #18    H9 #17      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H11 #19    C7 #5       3.415   -0.006    0.091   -0.097    0.306  3.793  0.025 
 H11 #19    C8 #6       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #19    C9 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H11 #19    H10 #18     2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H12 #20    C1 #2       2.989    0.168    0.392   -0.224    8.066  3.763  0.025 
 H12 #20    C2 #3       2.734    0.625    1.033   -0.408    0.491  3.793  0.025 
 H12 #20    C3 #4       3.774   -0.025    0.026   -0.051    2.618  3.793  0.025 
 H12 #20    C8 #6       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H12 #20    C9 #7       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H12 #20    C10 #8      3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H12 #20    N1 #15      3.589   -0.030    0.027   -0.057   -7.626  3.563  0.030 
 H12 #20    H11 #19     2.465    0.063    0.207   -0.145    2.228  2.970  0.022 
 H41 #21    C1 #2       3.506   -0.019    0.061   -0.080    0.000  3.763  0.025 
 H41 #21    C2 #3       3.400   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H41 #21    C3 #4       2.899    0.296    0.576   -0.280    0.000  3.793  0.025 
 H41 #21    N2 #14      3.672   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H42 #22    C3 #4       3.715   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H43 #23    C2 #3       3.993   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H43 #23    C3 #4       2.924    0.262    0.527   -0.265    0.000  3.793  0.025 
 H43 #23    C5 #12      3.496   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H43 #23    C6 #13      3.360   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H43 #23    N2 #14      3.061    0.033    0.192   -0.160    0.000  3.563  0.030 
 H51 #24    S1 #1       4.075   -0.042    0.028   -0.070    0.000  3.929  0.044 
 H51 #24    C2 #3       2.912    0.277    0.550   -0.272    0.000  3.793  0.025 
 H51 #24    C3 #4       2.633    0.951    1.470   -0.519    0.000  3.793  0.025 
 H51 #24    C7 #5       2.850    0.374    0.686   -0.313    0.000  3.793  0.025 
 H51 #24    C8 #6       3.569   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H51 #24    C11 #9      3.898   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H51 #24    C12 #10     3.068    0.120    0.314   -0.195    0.000  3.793  0.025 
 H51 #24    C4 #11      3.891   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H51 #24    C6 #13      3.380   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H52 #25    S1 #1       4.350   -0.034    0.012   -0.046    0.000  3.929  0.044 
 H52 #25    C3 #4       3.251    0.029    0.163   -0.134    0.000  3.793  0.025 
 H52 #25    C6 #13      2.573    0.787    1.278   -0.492    0.000  3.599  0.028 
 H53 #26    C2 #3       3.606   -0.022    0.047   -0.068    0.000  3.793  0.025 
 H53 #26    C3 #4       3.212    0.043    0.187   -0.145    0.000  3.793  0.025 
 H53 #26    C7 #5       3.167    0.062    0.221   -0.159    0.000  3.793  0.025 
 H53 #26    C8 #6       3.123    0.084    0.258   -0.174    0.000  3.793  0.025 
 H53 #26    C9 #7       3.619   -0.022    0.045   -0.067    0.000  3.793  0.025 
 H53 #26    C12 #10     3.705   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H53 #26    C6 #13      2.892    0.154    0.386   -0.232    0.000  3.599  0.028 
 H61 #27    S1 #1       3.060    0.407    0.857   -0.450    0.000  3.929  0.044 
 H61 #27    C2 #3       3.846   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H61 #27    C3 #4       2.716    0.674    1.100   -0.425    0.000  3.793  0.025 
 H61 #27    C5 #12      3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H62 #28    S1 #1       4.242   -0.037    0.017   -0.054    0.000  3.929  0.044 
 H62 #28    C3 #4       3.392   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H62 #28    C5 #12      2.589    0.732    1.205   -0.473    0.000  3.599  0.028 
 H62 #28    H52 #25     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H62 #28    H53 #26     2.659   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H63 #29    S1 #1       3.140    0.269    0.651   -0.381    0.000  3.929  0.044 
 H63 #29    C3 #4       2.980    0.197    0.432   -0.235    0.000  3.793  0.025 
 H63 #29    C4 #11      3.406   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H63 #29    C5 #12      2.882    0.164    0.402   -0.238    0.000  3.599  0.028 
 H63 #29    H43 #23     2.742   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H63 #29    H52 #25     2.631    0.002    0.097   -0.095    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZZUG

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           9
      PI PAIR ON SP2-N          11
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C2 #2        63    N3 #3        66    C4 #4        64
 C5 #5        63    N6 #6        45    O7 #7        32    O8 #8        32
 N9 #9        10    C10 #10       3    N11 #11      10    C12 #12       1
 C13 #13       1    O14 #14       7    H4 #15        5    H11 #16      28
 H121 #17      5    H122 #18      5    H131 #19      5    H132 #20      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C2 #2       C5A    N3 #3       N5B    C4 #4       C5B 
 C5 #5       C5A    N6 #6       NO2    O7 #7       O2N    O8 #8       O2N 
 N9 #9       NC=O   C10 #10     CONN   N11 #11     NC=O   C12 #12     CR  
 C13 #13     CR     O14 #14     O=CN   H4 #15      HC     H11 #16     HNCO
 H121 #17    HC     H122 #18    HC     H131 #19    HC     H132 #20    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C2 #2      0.442    N3 #3     -0.565    C4 #4      0.077
 C5 #5      0.120    N6 #6      0.960    O7 #7     -0.520    O8 #8     -0.520
 N9 #9     -0.424    C10 #10    0.690    N11 #11   -0.730    C12 #12    0.300
 C13 #13    0.300    O14 #14   -0.570    H4 #15     0.150    H11 #16    0.370
 H121 #17   0.000    H122 #18   0.000    H131 #19   0.000    H132 #20   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N6 #6      0.000    O7 #7      0.000    O8 #8      0.000
 N9 #9      0.000    C10 #10    0.000    N11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    O14 #14    0.000    H4 #15     0.000    H11 #16    0.000
 H121 #17   0.000    H122 #18   0.000    H131 #19   0.000    H132 #20   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -49.57596
 
 Bond Stretching          1.13821
 Angle Bending           16.25658
 Out-of-Plane Bending    -0.68174
 Stretch-Bend            -1.59318
 Bond Torsion
     Rotatable Bonds      0.05243
     Ring Bonds           4.65013
     Total Torsion        4.70256
 Nonbonded
     vdW Repulsion       28.17630
     vdW Attraction     -16.54658
     Net vdW             11.62973
 Electrostatic          -81.02812
 
     RMS gradient =  3.03E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         44   63     0      1.712    1.717   -0.005     0.006     3.589
 S1 #1      C5 #5         44   63     0      1.695    1.717   -0.022     0.134     3.589
 C2 #2      N3 #3         63   66     0      1.319    1.313    0.006     0.022     8.326
 C2 #2      N9 #9         63   10     0      1.377    1.369    0.008     0.030     6.137
 N3 #3      C4 #4         66   64     0      1.384    1.369    0.015     0.071     4.456
 C4 #4      C5 #5         64   63     0      1.373    1.377   -0.004     0.009     7.118
 C4 #4      H4 #15        64    5     0      1.084    1.080    0.004     0.007     5.506
 C5 #5      N6 #6         63   45     0      1.427    1.411    0.016     0.092     5.119
 N6 #6      O7 #7         45   32     0      1.237    1.233    0.004     0.009     9.420
 N6 #6      O8 #8         45   32     0      1.239    1.233    0.006     0.020     9.420
 N9 #9      C10 #10       10    3     0      1.400    1.369    0.031     0.376     5.829
 N9 #9      C13 #13       10    1     0      1.447    1.436    0.011     0.037     4.664
 C10 #10    N11 #11        3   10     0      1.395    1.369    0.026     0.265     5.829
 C10 #10    O14 #14        3    7     0      1.219    1.222   -0.003     0.011    12.950
 N11 #11    C12 #12       10    1     0      1.433    1.436   -0.003     0.002     4.664
 N11 #11    H11 #16       10   28     0      1.012    1.015   -0.003     0.003     6.663
 C12 #12    C13 #13        1    1     0      1.519    1.508    0.011     0.037     4.258
 C12 #12    H121 #17       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C12 #12    H122 #18       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H131 #19       1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #13    H132 #20       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.1382


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5    63   44   63    0      89.546     88.495      1.051      0.047      1.962
 S1   C2 #2      N3    44   63   66    0     115.368    114.516      0.852      0.013      0.854
 S1   C2 #2      N9    44   63   10    0     122.007    115.732      6.275      0.918      1.112
 N3   C2 #2      N9    66   63   10    0     122.624    127.617     -4.993      0.555      0.981
 C2   N3 #3      C4    63   66   64    0     109.739    103.779      5.960      0.900      1.206
 N3   C4 #4      C5    66   64   63    0     114.522    111.621      2.901      0.188      1.038
 N3   C4 #4      H4    66   64    5    0     119.399    120.478     -1.079      0.018      0.699
 C5   C4 #4      H4    63   64    5    0     126.079    126.170     -0.091      0.000      0.501
 S1   C5 #5      C4    44   63   64    0     110.824    108.480      2.344      0.101      0.853
 S1   C5 #5      N6    44   63   45    0     122.231    114.633      7.598      1.348      1.125
 C4   C5 #5      N6    64   63   45    0     126.945    122.725      4.220      0.356      0.940
 C5   N6 #6      O7    63   45   32    0     118.442    116.765      1.677      0.081      1.335
 C5   N6 #6      O8    63   45   32    0     116.141    116.765     -0.624      0.011      1.335
 O7   N6 #6      O8    32   45   32    0     125.417    128.036     -2.619      0.225      1.467
 C2   N9 #9      C10   63   10    3    0     126.096    115.381     10.715      2.540      1.091
 C2   N9 #9      C13   63   10    1    0     123.511    122.185      1.326      0.036      0.949
 C10  N9 #9      C13    3   10    1    0     110.240    119.600     -9.360      1.680      0.821
 N9   C10 #10    N11   10    3   10    0     107.484    114.923     -7.439      2.057      1.612
 N9   C10 #10    O14   10    3    7    0     130.623    127.152      3.471      0.234      0.907
 N11  C10 #10    O14   10    3    7    0     121.888    127.152     -5.264      0.571      0.907
 C10  N11 #11    C12    3   10    1    0     110.678    119.600     -8.922      1.522      0.821
 C10  N11 #11    H11    3   10   28    0     118.406    120.277     -1.871      0.045      0.575
 C12  N11 #11    H11    1   10   28    0     125.760    120.066      5.694      0.377      0.552
 N11  C12 #12    C13   10    1    1    0     103.569    109.960     -6.391      0.982      1.050
 N11  C12 #12    H121  10    1    5    0     110.647    107.646      3.001      0.143      0.740
 N11  C12 #12    H122  10    1    5    0     107.837    107.646      0.191      0.001      0.740
 C13  C12 #12    H121   1    1    5    0     113.460    110.549      2.911      0.116      0.636
 C13  C12 #12    H122   1    1    5    0     111.428    110.549      0.879      0.011      0.636
 H121 C12 #12    H122   5    1    5    0     109.631    108.836      0.795      0.007      0.516
 N9   C13 #13    C12   10    1    1    0     103.901    109.960     -6.059      0.881      1.050
 N9   C13 #13    H131  10    1    5    0     108.257    107.646      0.611      0.006      0.740
 N9   C13 #13    H132  10    1    5    0     111.536    107.646      3.890      0.239      0.740
 C12  C13 #13    H131   1    1    5    0     111.147    110.549      0.598      0.005      0.636
 C12  C13 #13    H132   1    1    5    0     112.113    110.549      1.564      0.034      0.636
 H131 C13 #13    H132   5    1    5    0     109.715    108.836      0.879      0.009      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.2566


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5    63   44   63    0      89.546      1.051     -0.005     -0.008      0.591
 C5   S1 #1      C2    63   44   63    0      89.546      1.051     -0.022     -0.035      0.591
 S1   C2 #2      N3    44   63   66    0     115.368      0.852     -0.005     -0.006      0.542
 N3   C2 #2      S1    66   63   44    0     115.368      0.852      0.006      0.005      0.365
 S1   C2 #2      N9    44   63   10    0     122.007      6.275     -0.005     -0.038      0.500
 N9   C2 #2      S1    10   63   44    0     122.007      6.275      0.008      0.039      0.300
 N3   C2 #2      N9    66   63   10    0     122.624     -4.993      0.006     -0.023      0.300
 N9   C2 #2      N3    10   63   66    0     122.624     -4.993      0.008     -0.031      0.300
 C2   N3 #3      C4    63   66   64    0     109.739      5.960      0.006      0.020      0.213
 C4   N3 #3      C2    64   66   63    0     109.739      5.960      0.015     -0.039     -0.173
 N3   C4 #4      C5    66   64   63    0     114.522      2.901      0.015      0.009      0.078
 C5   C4 #4      N3    63   64   66    0     114.522      2.901     -0.004     -0.005      0.171
 N3   C4 #4      H4    66   64    5    0     119.399     -1.079      0.015     -0.019      0.452
 H4   C4 #4      N3     5   64   66    0     119.399     -1.079      0.004     -0.001      0.113
 C5   C4 #4      H4    63   64    5    0     126.079     -0.091     -0.004      0.000      0.345
 H4   C4 #4      C5     5   64   63    0     126.079     -0.091      0.004      0.000      0.086
 S1   C5 #5      C4    44   63   64    0     110.824      2.344     -0.022     -0.076      0.581
 C4   C5 #5      S1    64   63   44    0     110.824      2.344     -0.004     -0.010      0.426
 S1   C5 #5      N6    44   63   45    0     122.231      7.598     -0.022     -0.213      0.500
 N6   C5 #5      S1    45   63   44    0     122.231      7.598      0.016      0.092      0.300
 C4   C5 #5      N6    64   63   45    0     126.945      4.220     -0.004     -0.013      0.300
 N6   C5 #5      C4    45   63   64    0     126.945      4.220      0.016      0.051      0.300
 C5   N6 #6      O7    63   45   32    0     118.442      1.677      0.016      0.020      0.300
 O7   N6 #6      C5    32   45   63    0     118.442      1.677      0.004      0.005      0.300
 C5   N6 #6      O8    63   45   32    0     116.141     -0.624      0.016     -0.008      0.300
 O8   N6 #6      C5    32   45   63    0     116.141     -0.624      0.006     -0.003      0.300
 O7   N6 #6      O8    32   45   32    0     125.417     -2.619      0.004     -0.007      0.300
 O8   N6 #6      O7    32   45   32    0     125.417     -2.619      0.006     -0.011      0.300
 C2   N9 #9      C10   63   10    3    0     126.096     10.715      0.008      0.067      0.300
 C10  N9 #9      C2     3   10   63    0     126.096     10.715      0.031      0.249      0.300
 C2   N9 #9      C13   63   10    1    0     123.511      1.326      0.008      0.008      0.300
 C13  N9 #9      C2     1   10   63    0     123.511      1.326      0.011      0.011      0.300
 C10  N9 #9      C13    3   10    1    0     110.240     -9.360      0.031     -0.247      0.340
 C13  N9 #9      C10    1   10    3    0     110.240     -9.360      0.011      0.005     -0.021
 N9   C10 #10    N11   10    3   10    0     107.484     -7.439      0.031     -0.606      1.050
 N11  C10 #10    N9    10    3   10    0     107.484     -7.439      0.026     -0.506      1.050
 N9   C10 #10    O14   10    3    7    0     130.623      3.471      0.031      0.095      0.353
 O14  C10 #10    N9     7    3   10    0     130.623      3.471     -0.003     -0.023      0.771
 N11  C10 #10    O14   10    3    7    0     121.888     -5.264      0.026     -0.120      0.353
 O14  C10 #10    N11    7    3   10    0     121.888     -5.264     -0.003      0.035      0.771
 C10  N11 #11    C12    3   10    1    0     110.678     -8.922      0.026     -0.197      0.340
 C12  N11 #11    C10    1   10    3    0     110.678     -8.922     -0.003     -0.001     -0.021
 C10  N11 #11    H11    3   10   28    0     118.406     -1.871      0.026     -0.017      0.137
 H11  N11 #11    C10   28   10    3    0     118.406     -1.871     -0.003      0.001      0.066
 C12  N11 #11    H11    1   10   28    0     125.760      5.694     -0.003     -0.006      0.155
 H11  N11 #11    C12   28   10    1    0     125.760      5.694     -0.003      0.002     -0.051
 N11  C12 #12    C13   10    1    1    0     103.569     -6.391     -0.003      0.014      0.338
 C13  C12 #12    N11    1    1   10    0     103.569     -6.391      0.011     -0.033      0.187
 N11  C12 #12    H121  10    1    5    0     110.647      3.001     -0.003     -0.005      0.261
 H121 C12 #12    N11    5    1   10    0     110.647      3.001     -0.001      0.000      0.043
 N11  C12 #12    H122  10    1    5    0     107.837      0.191     -0.003      0.000      0.261
 H122 C12 #12    N11    5    1   10    0     107.837      0.191      0.002      0.000      0.043
 C13  C12 #12    H121   1    1    5    0     113.460      2.911      0.011      0.018      0.227
 H121 C12 #12    C13    5    1    1    0     113.460      2.911     -0.001      0.000      0.070
 C13  C12 #12    H122   1    1    5    0     111.428      0.879      0.011      0.006      0.227
 H122 C12 #12    C13    5    1    1    0     111.428      0.879      0.002      0.000      0.070
 H121 C12 #12    H122   5    1    5    0     109.631      0.795     -0.001      0.000      0.115
 H122 C12 #12    H121   5    1    5    0     109.631      0.795      0.002      0.000      0.115
 N9   C13 #13    C12   10    1    1    0     103.901     -6.059      0.011     -0.055      0.338
 C12  C13 #13    N9     1    1   10    0     103.901     -6.059      0.011     -0.032      0.187
 N9   C13 #13    H131  10    1    5    0     108.257      0.611      0.011      0.004      0.261
 H131 C13 #13    N9     5    1   10    0     108.257      0.611      0.003      0.000      0.043
 N9   C13 #13    H132  10    1    5    0     111.536      3.890      0.011      0.027      0.261
 H132 C13 #13    N9     5    1   10    0     111.536      3.890      0.001      0.001      0.043
 C12  C13 #13    H131   1    1    5    0     111.147      0.598      0.011      0.004      0.227
 H131 C13 #13    C12    5    1    1    0     111.147      0.598      0.003      0.000      0.070
 C12  C13 #13    H132   1    1    5    0     112.113      1.564      0.011      0.010      0.227
 H132 C13 #13    C12    5    1    1    0     112.113      1.564      0.001      0.000      0.070
 H131 C13 #13    H132   5    1    5    0     109.715      0.879      0.003      0.001      0.115
 H132 C13 #13    H131   5    1    5    0     109.715      0.879      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.5932


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   N3   N9 #9         44 63 66 10         0.414       0.000      0.050
 S1   C2   N9   N3 #3         44 63 10 66        -0.441       0.000      0.050
 N3   C2   N9   S1 #1         66 63 10 44         0.444       0.000      0.050
 N3   C4   C5   H4 #15        66 64 63  5         0.000       0.000      0.043
 N3   C4   H4   C5 #5         66 64  5 63         0.000       0.000      0.043
 C5   C4   H4   N3 #3         63 64  5 66         0.000       0.000      0.043
 S1   C5   C4   N6 #6         44 63 64 45         0.000       0.000      0.050
 S1   C5   N6   C4 #4         44 63 45 64         0.058       0.000      0.050
 C4   C5   N6   S1 #1         64 63 45 44        -0.061       0.000      0.050
 C5   N6   O7   O8 #8         63 45 32 32         0.057       0.000      0.150
 C5   N6   O8   O7 #7         63 45 32 32         0.000       0.000      0.150
 O7   N6   O8   C5 #5         32 45 32 63         0.062       0.000      0.150
 C2   N9   C10  C13 #13       63 10  3  1         4.114      -0.007     -0.020
 C2   N9   C13  C10 #10       63 10  1  3        -3.986      -0.007     -0.020
 C10  N9   C13  C2 #2          3 10  1 63         3.542      -0.006     -0.020
 N9   C10  N11  O14 #14       10  3 10  7         0.648       0.001      0.113
 N9   C10  O14  N11 #11       10  3  7 10        -0.814       0.002      0.113
 N11  C10  O14  N9 #9         10  3  7 10         0.727       0.001      0.113
 C10  N11  C12  H11 #16        3 10  1 28        20.875      -0.191     -0.020
 C10  N11  H11  C12 #12        3 10 28  1       -22.272      -0.217     -0.020
 C12  N11  H11  C10 #10        1 10 28  3        24.257      -0.258     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6817


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      N3 #3      C4       44  63  66  64     0       0.355     0.000   0.000   7.000   0.000
 S1   C2 #2      N9 #9      C10      44  63  10   3     0      -3.727     0.025   0.000   6.000   0.000
 S1   C2 #2      N9 #9      C13      44  63  10   1     0    -178.791     0.003   0.000   6.000   0.000
 S1   C5 #5      C4 #4      N3       44  63  64  66     0       0.013     0.000   0.000   7.000   0.000
 S1   C5 #5      C4 #4      H4       44  63  64   5     0     179.954     0.000   0.000   7.000   0.000
 S1   C5 #5      N6 #6      O7       44  63  45  32     0      -0.290     0.000   0.000   1.800   0.000
 S1   C5 #5      N6 #6      O8       44  63  45  32     0     179.773     0.000   0.000   1.800   0.000
 C2   S1 #1      C5 #5      C4       63  44  63  64     0       0.152     0.000   0.000   7.000   0.000
 C2   S1 #1      C5 #5      N6       63  44  63  45     0    -179.910     0.000   0.000   7.000   0.000
 C2   N3 #3      C4 #4      C5       63  66  64  63     0      -0.232     0.000   0.000   7.000   0.000
 C2   N3 #3      C4 #4      H4       63  66  64   5     0     179.822     0.000   0.000   7.000   0.000
 C2   N9 #9      C10 #10    N11      63  10   3  10     0    -178.200     0.006   0.000   6.000   0.000
 C2   N9 #9      C10 #10    O14      63  10   3   7     0       2.653     0.013   0.000   6.000   0.000
 C2   N9 #9      C13 #13    C12      63  10   1   1     0    -170.244     0.019   0.000   0.000   0.300
 C2   N9 #9      C13 #13    H131     63  10   1   5     0      71.527     0.026   0.000   0.000   0.300
 C2   N9 #9      C13 #13    H132     63  10   1   5     0     -49.276     0.023   0.000   0.000   0.300
 N3   C2 #2      S1 #1      C5       66  63  44  63     0      -0.303     0.000   0.000   7.000   0.000
 N3   C2 #2      N9 #9      C10      66  63  10   3     0     176.797     0.019   0.000   6.000   0.000
 N3   C2 #2      N9 #9      C13      66  63  10   1     0       1.733     0.005   0.000   6.000   0.000
 N3   C4 #4      C5 #5      N6       66  64  63  45     0    -179.922     0.000   0.000   7.000   0.000
 C4   N3 #3      C2 #2      N9       64  66  63  10     0     179.864     0.000   0.000   7.000   0.000
 C4   C5 #5      N6 #6      O7       64  63  45  32     0     179.638     0.000   0.000   1.800   0.000
 C4   C5 #5      N6 #6      O8       64  63  45  32     0      -0.299     0.000   0.000   1.800   0.000
 C5   S1 #1      C2 #2      N9       63  44  63  10     0    -179.815     0.000   0.000   7.000   0.000
 N6   C5 #5      C4 #4      H4       45  63  64   5     0       0.019     0.000   0.000   7.000   0.000
 N9   C10 #10    N11 #11    C12      10   3  10   1     5     -11.071     0.221   0.000   6.000   0.000
 N9   C10 #10    N11 #11    H11      10   3  10  28     0    -167.174     0.312   0.000   3.495   1.291
 N9   C13 #13    C12 #12    N11      10   1   1  10     5     -19.541     1.245   0.200  -0.800   1.500
 N9   C13 #13    C12 #12    H121     10   1   1   5     0    -139.552     0.325   0.000   0.000   0.427
 N9   C13 #13    C12 #12    H122     10   1   1   5     0      96.132     0.281   0.000   0.000   0.427
 C10  N9 #9      C13 #13    C12       3  10   1   1     5      14.005     0.000   0.000   0.000   0.000
 C10  N9 #9      C13 #13    H131      3  10   1   5     0    -104.224     0.507  -2.099   1.363   0.021
 C10  N9 #9      C13 #13    H132      3  10   1   5     0     134.974     0.392  -2.099   1.363   0.021
 C10  N11 #11    C12 #12    C13       3  10   1   1     5      19.230     0.000   0.000   0.000   0.000
 C10  N11 #11    C12 #12    H121      3  10   1   5     0     141.140     0.319  -2.099   1.363   0.021
 C10  N11 #11    C12 #12    H122      3  10   1   5     0     -98.965     0.459  -2.099   1.363   0.021
 N11  C10 #10    N9 #9      C13      10   3  10   1     5      -2.585     0.012   0.000   6.000   0.000
 N11  C12 #12    C13 #13    H131     10   1   1   5     0      96.676     0.287   0.000   0.000   0.427
 N11  C12 #12    C13 #13    H132     10   1   1   5     0    -140.121     0.319   0.000   0.000   0.427
 C12  N11 #11    C10 #10    O14       1  10   3   7     0     168.166     0.248  -0.319   6.294  -0.147
 C13  N9 #9      C10 #10    O14       1  10   3   7     0     178.269     0.005  -0.319   6.294  -0.147
 C13  C12 #12    N11 #11    H11       1   1  10  28     0     173.183     0.007   0.552  -0.380   0.326
 O14  C10 #10    N11 #11    H11       7   3  10  28     0      12.064     1.226   1.435   4.975  -0.454
 H11  N11 #11    C12 #12    H121     28  10   1   5     0     -64.907    -0.434  -0.616   0.000   0.274
 H11  N11 #11    C12 #12    H122     28  10   1   5     0      54.988    -0.480  -0.616   0.000   0.274
 H121 C12 #12    C13 #13    H131      5   1   1   5     0     -23.335     0.266   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H132      5   1   1   5     0      99.868    -0.993   0.284  -1.386   0.314
 H122 C12 #12    C13 #13    H131      5   1   1   5     0    -147.651    -0.199   0.284  -1.386   0.314
 H122 C12 #12    C13 #13    H132      5   1   1   5     0     -24.448     0.236   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.7026


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -69.346    11.630    28.176   -16.547   -81.028     0.052

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N6 #6      C2 #2       3.806   -0.046    0.184   -0.230   27.411  4.115  0.069 
 N6 #6      N3 #3       3.692   -0.063    0.116   -0.180  -36.124  3.850  0.068 
 O7 #7      S1 #1       2.940    3.018    4.998   -1.980    3.465  4.075  0.120 
 O7 #7      C2 #2       4.399   -0.048    0.016   -0.064  -17.159  3.955  0.064 
 O7 #7      C4 #4       3.584   -0.024    0.220   -0.245   -2.751  3.955  0.064 
 O8 #8      S1 #1       3.841   -0.100    0.253   -0.353    2.663  4.075  0.120 
 O8 #8      N3 #3       4.161   -0.047    0.012   -0.059   23.179  3.620  0.074 
 O8 #8      C4 #4       2.798    2.028    3.231   -1.204   -3.511  3.955  0.064 
 N9 #9      C4 #4       3.530    0.041    0.376   -0.335   -2.278  4.055  0.068 
 N9 #9      C5 #5       3.754   -0.046    0.179   -0.225   -3.332  4.055  0.068 
 C10 #10    S1 #1       3.127    2.201    3.943   -1.741   -4.327  4.198  0.129 
 C10 #10    N3 #3       3.676   -0.063    0.110   -0.172  -26.075  3.823  0.067 
 C10 #10    C4 #4       4.680   -0.044    0.012   -0.056    3.739  4.095  0.067 
 C10 #10    C5 #5       4.578   -0.049    0.016   -0.064    5.941  4.095  0.067 
 N11 #11    S1 #1       4.498   -0.109    0.048   -0.156    4.265  4.162  0.130 
 N11 #11    C2 #2       3.590    0.008    0.308   -0.300  -22.086  4.055  0.068 
 C12 #12    S1 #1       4.996   -0.067    0.012   -0.079   -1.580  4.180  0.128 
 C12 #12    C2 #2       3.667   -0.017    0.248   -0.265    8.890  4.075  0.067 
 C12 #12    N3 #3       4.325   -0.045    0.012   -0.057  -12.878  3.795  0.067 
 C13 #13    S1 #1       4.071   -0.125    0.179   -0.305   -1.451  4.180  0.128 
 C13 #13    N3 #3       2.889    0.858    1.647   -0.789  -14.376  3.795  0.067 
 C13 #13    C4 #4       4.256   -0.062    0.038   -0.100    1.787  4.075  0.067 
 O14 #14    S1 #1       2.961    2.349    4.029   -1.681    5.029  4.040  0.113 
 O14 #14    C2 #2       3.011    0.674    1.342   -0.668  -20.504  3.916  0.061 
 O14 #14    C12 #12     3.473   -0.046    0.173   -0.218  -12.093  3.747  0.067 
 O14 #14    C13 #13     3.530   -0.055    0.141   -0.196  -11.899  3.747  0.067 
 H4 #15     S1 #1       3.590   -0.022    0.138   -0.160   -0.821  3.929  0.044 
 H4 #15     C2 #2       3.219    0.040    0.183   -0.143    5.053  3.793  0.025 
 H4 #15     N6 #6       2.881    0.222    0.487   -0.265   12.235  3.667  0.028 
 H4 #15     O8 #8       2.684    0.219    0.520   -0.301   -9.475  3.368  0.034 
 H11 #16    C13 #13     3.307   -0.033    0.029   -0.062    8.238  3.276  0.033 
 H11 #16    O14 #14     2.532   -0.018    0.012   -0.030  -20.340  2.443  0.019 
 H121 #17   N9 #9       3.227   -0.011    0.102   -0.113    0.000  3.563  0.030 
 H121 #17   C10 #10     3.189    0.010    0.138   -0.128    0.000  3.633  0.027 
 H121 #17   H11 #16     2.611   -0.016    0.049   -0.065    0.000  2.792  0.021 
 H122 #18   N9 #9       2.908    0.123    0.345   -0.223    0.000  3.563  0.030 
 H122 #18   C10 #10     2.886    0.185    0.429   -0.245    0.000  3.633  0.027 
 H122 #18   H11 #16     2.520   -0.007    0.076   -0.082    0.000  2.792  0.021 
 H131 #19   C2 #2       2.855    0.366    0.675   -0.310    0.000  3.793  0.025 
 H131 #19   N3 #3       3.035   -0.009    0.123   -0.132    0.000  3.368  0.034 
 H131 #19   C10 #10     2.941    0.132    0.348   -0.216    0.000  3.633  0.027 
 H131 #19   N11 #11     2.895    0.133    0.362   -0.229    0.000  3.563  0.030 
 H131 #19   H121 #17    2.385    0.120    0.299   -0.179    0.000  2.970  0.022 
 H131 #19   H122 #18    3.033   -0.021    0.016   -0.038    0.000  2.970  0.022 
 H132 #20   C2 #2       2.763    0.551    0.933   -0.381    0.000  3.793  0.025 
 H132 #20   N3 #3       2.777    0.112    0.348   -0.235    0.000  3.368  0.034 
 H132 #20   C10 #10     3.177    0.013    0.144   -0.131    0.000  3.633  0.027 
 H132 #20   N11 #11     3.206   -0.007    0.111   -0.118    0.000  3.563  0.030 
 H132 #20   H121 #17    2.825   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H132 #20   H122 #18    2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COBKIN01

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         6    O4 #4         7
 N1 #5         8    N2 #6        10    C1 #7        22    C2 #8        22
 C3 #9         3    C4 #10        3    C5 #11        1    C6 #12        1
 C7 #13        1    H1 #14       28    H2 #15       28    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       O=CN   O3 #3       OC=O   O4 #4       O=CO
 N1 #5       NR     N2 #6       NC=O   C1 #7       CR3R   C2 #8       CR3R
 C3 #9       C=ON   C4 #10      COO    C5 #11      CR     C6 #12      CR  
 C7 #13      CR     H1 #14      HNCO   H2 #15      HNCO   H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.180    O2 #2     -0.570    O3 #3     -0.430    O4 #4     -0.570
 N1 #5     -0.416    N2 #6     -0.800    C1 #7      0.158    C2 #8     -0.042
 C3 #9      0.630    C4 #10     0.720    C5 #11     0.280    C6 #12     0.000
 C7 #13     0.280    H1 #14     0.370    H2 #15     0.370    H3 #16     0.100
 H4 #17     0.100    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.80521
 
 Bond Stretching          1.21077
 Angle Bending            4.80035
 Out-of-Plane Bending    -0.38826
 Stretch-Bend             0.33289
 Bond Torsion
     Rotatable Bonds      0.63506
     Ring Bonds           3.96228
     Total Torsion        4.59734
 Nonbonded
     vdW Repulsion       30.81201
     vdW Attraction     -19.69430
     Net vdW             11.11771
 Electrostatic          -11.86558
 
     RMS gradient =  2.01E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #5          6    8     0      1.459    1.450    0.009     0.030     5.059
 O1 #1      C7 #13         6    1     0      1.423    1.418    0.005     0.008     5.047
 O2 #2      C3 #9          7    3     0      1.225    1.222    0.003     0.006    12.950
 O3 #3      C4 #10         6    3     0      1.365    1.355    0.010     0.039     5.801
 O3 #3      C5 #11         6    1     0      1.434    1.418    0.016     0.085     5.047
 O4 #4      C4 #10         7    3     0      1.225    1.222    0.003     0.008    12.950
 N1 #5      C1 #7          8   22     0      1.500    1.457    0.043     0.510     4.223
 N1 #5      C2 #8          8   22     0      1.454    1.457   -0.003     0.003     4.223
 N2 #6      C3 #9         10    3     0      1.369    1.369    0.000     0.000     5.829
 N2 #6      H1 #14        10   28     0      1.013    1.015   -0.002     0.003     6.663
 N2 #6      H2 #15        10   28     0      1.010    1.015   -0.005     0.011     6.663
 C1 #7      C2 #8         22   22     0      1.520    1.499    0.021     0.117     3.969
 C1 #7      C3 #9         22    3     0      1.491    1.465    0.026     0.207     4.593
 C1 #7      C4 #10        22    3     0      1.487    1.465    0.022     0.147     4.593
 C2 #8      H3 #16        22    5     0      1.084    1.082    0.002     0.002     5.191
 C2 #8      H4 #17        22    5     0      1.083    1.082    0.001     0.000     5.191
 C5 #11     C6 #12         1    1     0      1.517    1.508    0.009     0.026     4.258
 C5 #11     H8 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #11     H9 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H10 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H11 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #12     H12 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H5 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H6 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H7 #20         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.2108


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C7     8    6    1    0     108.075    105.422      2.653      0.247      1.629
 C4   O3 #3      C5     3    6    1    0     115.539    108.055      7.484      1.074      0.923
 O1   N1 #5      C1     6    8   22    0     110.310    107.100      3.210      0.322      1.456
 O1   N1 #5      C2     6    8   22    0     107.503    107.100      0.403      0.005      1.456
 C1   N1 #5      C2    22    8   22    3      61.907     57.087      4.820      0.103      0.209
 C3   N2 #6      H1     3   10   28    0     119.255    120.277     -1.022      0.013      0.575
 C3   N2 #6      H2     3   10   28    0     117.974    120.277     -2.303      0.068      0.575
 H1   N2 #6      H2    28   10   28    0     119.514    115.630      3.884      0.140      0.435
 N1   C1 #7      C2     8   22   22    3      57.564     61.507     -3.943      0.062      0.176
 N1   C1 #7      C3     8   22    3    0     114.398    112.261      2.137      0.106      1.072
 N1   C1 #7      C4     8   22    3    0     117.238    112.261      4.977      0.562      1.072
 C2   C1 #7      C3    22   22    3    0     116.968    119.252     -2.284      0.100      0.861
 C2   C1 #7      C4    22   22    3    0     118.551    119.252     -0.701      0.009      0.861
 C3   C1 #7      C4     3   22    3    0     117.985    122.977     -4.992      0.463      0.819
 N1   C2 #8      C1     8   22   22    3      60.529     61.507     -0.978      0.004      0.176
 N1   C2 #8      H3     8   22    5    0     118.177    115.758      2.419      0.078      0.621
 N1   C2 #8      H4     8   22    5    0     116.308    115.758      0.550      0.004      0.621
 C1   C2 #8      H3    22   22    5    0     118.613    117.875      0.738      0.007      0.583
 C1   C2 #8      H4    22   22    5    0     118.171    117.875      0.296      0.001      0.583
 H3   C2 #8      H4     5   22    5    0     114.558    114.938     -0.380      0.001      0.242
 O2   C3 #9      N2     7    3   10    0     121.661    127.152     -5.491      0.622      0.907
 O2   C3 #9      C1     7    3   22    0     121.641    121.851     -0.210      0.001      1.093
 N2   C3 #9      C1    10    3   22    0     116.691    113.651      3.040      0.213      1.076
 O3   C4 #10     O4     6    3    7    0     125.614    124.425      1.189      0.036      1.155
 O3   C4 #10     C1     6    3   22    0     111.746    110.826      0.920      0.024      1.276
 O4   C4 #10     C1     7    3   22    0     122.631    121.851      0.780      0.014      1.093
 O3   C5 #11     C6     6    1    1    0     110.024    108.133      1.891      0.077      0.992
 O3   C5 #11     H8     6    1    5    0     111.447    108.577      2.870      0.138      0.781
 O3   C5 #11     H9     6    1    5    0     107.007    108.577     -1.570      0.043      0.781
 C6   C5 #11     H8     1    1    5    0     111.528    110.549      0.979      0.013      0.636
 C6   C5 #11     H9     1    1    5    0     109.623    110.549     -0.926      0.012      0.636
 H8   C5 #11     H9     5    1    5    0     107.053    108.836     -1.783      0.036      0.516
 C5   C6 #12     H10    1    1    5    0     110.544    110.549     -0.005      0.000      0.636
 C5   C6 #12     H11    1    1    5    0     110.785    110.549      0.236      0.001      0.636
 C5   C6 #12     H12    1    1    5    0     111.042    110.549      0.493      0.003      0.636
 H10  C6 #12     H11    5    1    5    0     108.855    108.836      0.019      0.000      0.516
 H10  C6 #12     H12    5    1    5    0     106.866    108.836     -1.970      0.045      0.516
 H11  C6 #12     H12    5    1    5    0     108.633    108.836     -0.203      0.000      0.516
 O1   C7 #13     H5     6    1    5    0     110.477    108.577      1.900      0.061      0.781
 O1   C7 #13     H6     6    1    5    0     110.527    108.577      1.950      0.064      0.781
 O1   C7 #13     H7     6    1    5    0     108.265    108.577     -0.312      0.002      0.781
 H5   C7 #13     H6     5    1    5    0     110.332    108.836      1.496      0.025      0.516
 H5   C7 #13     H7     5    1    5    0     108.546    108.836     -0.290      0.001      0.516
 H6   C7 #13     H7     5    1    5    0     108.624    108.836     -0.212      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.8004


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C7     8    6    1    0     108.075      2.653      0.009      0.018      0.300
 C7   O1 #1      N1     1    6    8    0     108.075      2.653      0.005      0.010      0.300
 C4   O3 #3      C5     3    6    1    0     115.539      7.484      0.010      0.046      0.252
 C5   O3 #3      C4     1    6    3    0     115.539      7.484      0.016     -0.045     -0.153
 O1   N1 #5      C1     6    8   22    0     110.310      3.210      0.009      0.022      0.300
 C1   N1 #5      O1    22    8    6    0     110.310      3.210      0.043      0.103      0.300
 O1   N1 #5      C2     6    8   22    0     107.503      0.403      0.009      0.003      0.300
 C2   N1 #5      O1    22    8    6    0     107.503      0.403     -0.003     -0.001      0.300
 C1   N1 #5      C2    22    8   22    5      61.907      4.820      0.043      0.155      0.300
 C2   N1 #5      C1    22    8   22    5      61.907      4.820     -0.003     -0.011      0.300
 C3   N2 #6      H1     3   10   28    0     119.255     -1.022      0.000      0.000      0.137
 H1   N2 #6      C3    28   10    3    0     119.255     -1.022     -0.002      0.000      0.066
 C3   N2 #6      H2     3   10   28    0     117.974     -2.303      0.000      0.000      0.137
 H2   N2 #6      C3    28   10    3    0     117.974     -2.303     -0.005      0.002      0.066
 H1   N2 #6      H2    28   10   28    0     119.514      3.884     -0.002     -0.002      0.081
 H2   N2 #6      H1    28   10   28    0     119.514      3.884     -0.005     -0.004      0.081
 N1   C1 #7      C2     8   22   22    5      57.564     -3.943      0.043     -0.127      0.300
 C2   C1 #7      N1    22   22    8    5      57.564     -3.943      0.021     -0.061      0.300
 N1   C1 #7      C3     8   22    3    0     114.398      2.137      0.043      0.069      0.300
 C3   C1 #7      N1     3   22    8    0     114.398      2.137      0.026      0.041      0.300
 N1   C1 #7      C4     8   22    3    0     117.238      4.977      0.043      0.160      0.300
 C4   C1 #7      N1     3   22    8    0     117.238      4.977      0.022      0.081      0.300
 C2   C1 #7      C3    22   22    3    0     116.968     -2.284      0.021     -0.036      0.300
 C3   C1 #7      C2     3   22   22    0     116.968     -2.284      0.026     -0.044      0.300
 C2   C1 #7      C4    22   22    3    0     118.551     -0.701      0.021     -0.011      0.300
 C4   C1 #7      C2     3   22   22    0     118.551     -0.701      0.022     -0.011      0.300
 C3   C1 #7      C4     3   22    3    0     117.985     -4.992      0.026     -0.097      0.300
 C4   C1 #7      C3     3   22    3    0     117.985     -4.992      0.022     -0.081      0.300
 N1   C2 #8      C1     8   22   22    5      60.529     -0.978     -0.003      0.002      0.300
 C1   C2 #8      N1    22   22    8    5      60.529     -0.978      0.021     -0.015      0.300
 N1   C2 #8      H3     8   22    5    0     118.177      2.419     -0.003     -0.006      0.300
 H3   C2 #8      N1     5   22    8    0     118.177      2.419      0.002      0.001      0.100
 N1   C2 #8      H4     8   22    5    0     116.308      0.550     -0.003     -0.001      0.300
 H4   C2 #8      N1     5   22    8    0     116.308      0.550      0.001      0.000      0.100
 C1   C2 #8      H3    22   22    5    0     118.613      0.738      0.021      0.004      0.108
 H3   C2 #8      C1     5   22   22    0     118.613      0.738      0.002      0.001      0.181
 C1   C2 #8      H4    22   22    5    0     118.171      0.296      0.021      0.002      0.108
 H4   C2 #8      C1     5   22   22    0     118.171      0.296      0.001      0.000      0.181
 H3   C2 #8      H4     5   22    5    0     114.558     -0.380      0.002     -0.001      0.254
 H4   C2 #8      H3     5   22    5    0     114.558     -0.380      0.001      0.000      0.254
 O2   C3 #9      N2     7    3   10    0     121.661     -5.491      0.003     -0.027      0.771
 N2   C3 #9      O2    10    3    7    0     121.661     -5.491      0.000      0.002      0.353
 O2   C3 #9      C1     7    3   22    0     121.641     -0.210      0.003      0.000      0.300
 C1   C3 #9      O2    22    3    7    0     121.641     -0.210      0.026     -0.004      0.300
 N2   C3 #9      C1    10    3   22    0     116.691      3.040      0.000     -0.001      0.300
 C1   C3 #9      N2    22    3   10    0     116.691      3.040      0.026      0.059      0.300
 O3   C4 #10     O4     6    3    7    0     125.614      1.189      0.010      0.014      0.494
 O4   C4 #10     O3     7    3    6    0     125.614      1.189      0.003      0.005      0.578
 O3   C4 #10     C1     6    3   22    0     111.746      0.920      0.010      0.007      0.300
 C1   C4 #10     O3    22    3    6    0     111.746      0.920      0.022      0.015      0.300
 O4   C4 #10     C1     7    3   22    0     122.631      0.780      0.003      0.002      0.300
 C1   C4 #10     O4    22    3    7    0     122.631      0.780      0.022      0.013      0.300
 O3   C5 #11     C6     6    1    1    0     110.024      1.891      0.016      0.031      0.417
 C6   C5 #11     O3     1    1    6    0     110.024      1.891      0.009      0.008      0.173
 O3   C5 #11     H8     6    1    5    0     111.447      2.870      0.016      0.049      0.436
 H8   C5 #11     O3     5    1    6    0     111.447      2.870      0.003      0.000      0.013
 O3   C5 #11     H9     6    1    5    0     107.007     -1.570      0.016     -0.027      0.436
 H9   C5 #11     O3     5    1    6    0     107.007     -1.570      0.002      0.000      0.013
 C6   C5 #11     H8     1    1    5    0     111.528      0.979      0.009      0.005      0.227
 H8   C5 #11     C6     5    1    1    0     111.528      0.979      0.003      0.001      0.070
 C6   C5 #11     H9     1    1    5    0     109.623     -0.926      0.009     -0.005      0.227
 H9   C5 #11     C6     5    1    1    0     109.623     -0.926      0.002      0.000      0.070
 H8   C5 #11     H9     5    1    5    0     107.053     -1.783      0.003     -0.002      0.115
 H9   C5 #11     H8     5    1    5    0     107.053     -1.783      0.002     -0.001      0.115
 C5   C6 #12     H10    1    1    5    0     110.544     -0.005      0.009      0.000      0.227
 H10  C6 #12     C5     5    1    1    0     110.544     -0.005      0.002      0.000      0.070
 C5   C6 #12     H11    1    1    5    0     110.785      0.236      0.009      0.001      0.227
 H11  C6 #12     C5     5    1    1    0     110.785      0.236      0.001      0.000      0.070
 C5   C6 #12     H12    1    1    5    0     111.042      0.493      0.009      0.003      0.227
 H12  C6 #12     C5     5    1    1    0     111.042      0.493      0.002      0.000      0.070
 H10  C6 #12     H11    5    1    5    0     108.855      0.019      0.002      0.000      0.115
 H11  C6 #12     H10    5    1    5    0     108.855      0.019      0.001      0.000      0.115
 H10  C6 #12     H12    5    1    5    0     106.866     -1.970      0.002     -0.001      0.115
 H12  C6 #12     H10    5    1    5    0     106.866     -1.970      0.002     -0.001      0.115
 H11  C6 #12     H12    5    1    5    0     108.633     -0.203      0.001      0.000      0.115
 H12  C6 #12     H11    5    1    5    0     108.633     -0.203      0.002      0.000      0.115
 O1   C7 #13     H5     6    1    5    0     110.477      1.900      0.005      0.010      0.436
 H5   C7 #13     O1     5    1    6    0     110.477      1.900      0.002      0.000      0.013
 O1   C7 #13     H6     6    1    5    0     110.527      1.950      0.005      0.010      0.436
 H6   C7 #13     O1     5    1    6    0     110.527      1.950      0.002      0.000      0.013
 O1   C7 #13     H7     6    1    5    0     108.265     -0.312      0.005     -0.002      0.436
 H7   C7 #13     O1     5    1    6    0     108.265     -0.312      0.000      0.000      0.013
 H5   C7 #13     H6     5    1    5    0     110.332      1.496      0.002      0.001      0.115
 H6   C7 #13     H5     5    1    5    0     110.332      1.496      0.002      0.001      0.115
 H5   C7 #13     H7     5    1    5    0     108.546     -0.290      0.002      0.000      0.115
 H7   C7 #13     H5     5    1    5    0     108.546     -0.290      0.000      0.000      0.115
 H6   C7 #13     H7     5    1    5    0     108.624     -0.212      0.002      0.000      0.115
 H7   C7 #13     H6     5    1    5    0     108.624     -0.212      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3329


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C1   C2 #8          6  8 22 22       -60.453       0.000      0.000
 O1   N1   C2   C1 #7          6  8 22 22        58.812       0.000      0.000
 C1   N1   C2   O1 #1         22  8 22  6       -67.641       0.000      0.000
 C3   N2   H1   H2 #15         3 10 28 28        17.988      -0.135     -0.019
 C3   N2   H2   H1 #14         3 10 28 28       -17.763      -0.131     -0.019
 H1   N2   H2   C3 #9         28 10 28  3        18.035      -0.135     -0.019
 O2   C3   N2   C1 #7          7  3 10 22        -0.860       0.002      0.130
 O2   C3   C1   N2 #6          7  3 22 10         0.860       0.002      0.130
 N2   C3   C1   O2 #2         10  3 22  7        -0.819       0.002      0.130
 O3   C4   O4   C1 #7          6  3  7 22        -0.974       0.003      0.130
 O3   C4   C1   O4 #4          6  3 22  7         0.852       0.002      0.130
 O4   C4   C1   O3 #3          7  3 22  6        -0.940       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3883


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #5      C1 #7      C2        6   8  22  22     0      99.553     0.220   0.000   0.000   0.297
 O1   N1 #5      C1 #7      C3        6   8  22   3     0    -152.883     0.126   0.000   0.000   0.297
 O1   N1 #5      C1 #7      C4        6   8  22   3     0      -8.493     0.283   0.000   0.000   0.297
 O1   N1 #5      C2 #8      C1        6   8  22  22     0    -104.136     0.249   0.000   0.000   0.297
 O1   N1 #5      C2 #8      H3        6   8  22   5     0       4.606     0.293   0.000   0.000   0.297
 O1   N1 #5      C2 #8      H4        6   8  22   5     0     146.867     0.173   0.000   0.000   0.297
 O2   C3 #9      N2 #6      H1        7   3  10  28     0     167.293     0.210   1.435   4.975  -0.454
 O2   C3 #9      N2 #6      H2        7   3  10  28     0       7.761     1.084   1.435   4.975  -0.454
 O2   C3 #9      C1 #7      N1        7   3  22   8     0    -152.054     0.266   0.000   0.400   0.400
 O2   C3 #9      C1 #7      C2        7   3  22  22     0     -87.523     0.573   0.000   0.400   0.400
 O2   C3 #9      C1 #7      C4        7   3  22   3     0      63.837     0.326   0.000   0.400   0.400
 O3   C4 #10     C1 #7      N1        6   3  22   8     0     -77.889     0.000   0.000   0.000   0.000
 O3   C4 #10     C1 #7      C2        6   3  22  22     0    -143.893     0.000   0.000   0.000   0.000
 O3   C4 #10     C1 #7      C3        6   3  22   3     0      65.207     0.000   0.000   0.000   0.000
 O3   C5 #11     C6 #12     H10       6   1   1   5     0     -55.816     0.226  -0.654   1.072   0.279
 O3   C5 #11     C6 #12     H11       6   1   1   5     0    -176.573     0.005  -0.654   1.072   0.279
 O3   C5 #11     C6 #12     H12       6   1   1   5     0      62.619     0.369  -0.654   1.072   0.279
 O4   C4 #10     O3 #3      C5        7   3   6   1     0      -0.254    -0.253   0.682   7.184  -0.935
 O4   C4 #10     C1 #7      N1        7   3  22   8     0     101.099     0.695   0.000   0.400   0.400
 O4   C4 #10     C1 #7      C2        7   3  22  22     0      35.095     0.279   0.000   0.400   0.400
 O4   C4 #10     C1 #7      C3        7   3  22   3     0    -115.805     0.719   0.000   0.400   0.400
 N1   O1 #1      C7 #13     H5        8   6   1   5     0     -61.156     0.000   0.000   0.000   0.200
 N1   O1 #1      C7 #13     H6        8   6   1   5     0      61.247     0.000   0.000   0.000   0.200
 N1   O1 #1      C7 #13     H7        8   6   1   5     0    -179.893     0.000   0.000   0.000   0.200
 N1   C1 #7      C2 #8      H3        8  22  22   5     0    -108.032     0.214   0.000   0.000   0.236
 N1   C1 #7      C2 #8      H4        8  22  22   5     0     105.953     0.205   0.000   0.000   0.236
 N1   C1 #7      C3 #9      N2        8  22   3  10     0      26.984     0.000   0.000   0.000   0.000
 N1   C2 #8      C1 #7      C3        8  22  22   3     0    -103.049     0.192   0.000   0.000   0.236
 N1   C2 #8      C1 #7      C4        8  22  22   3     0     105.758     0.205   0.000   0.000   0.236
 N2   C3 #9      C1 #7      C2       10   3  22  22     0      91.515     0.000   0.000   0.000   0.000
 N2   C3 #9      C1 #7      C4       10   3  22   3     0    -117.125     0.000   0.000   0.000   0.000
 C1   N1 #5      O1 #1      C7       22   8   6   1     0     134.710    -0.852   0.900  -1.100  -0.500
 C1   N1 #5      C2 #8      H3       22   8  22   5     0     108.742     0.272   0.000   0.000   0.297
 C1   N1 #5      C2 #8      H4       22   8  22   5     0    -108.997     0.273   0.000   0.000   0.297
 C1   C3 #9      N2 #6      H1       22   3  10  28     0     -11.744     0.249   0.000   6.000   0.000
 C1   C3 #9      N2 #6      H2       22   3  10  28     0    -171.277     0.138   0.000   6.000   0.000
 C1   C4 #10     O3 #3      C5       22   3   6   1     0     178.698     0.003   0.000   5.500   0.000
 C2   N1 #5      O1 #1      C7       22   8   6   1     0    -159.480    -0.238   0.900  -1.100  -0.500
 C2   N1 #5      C1 #7      C3       22   8  22   3     0     107.564     0.267   0.000   0.000   0.297
 C2   N1 #5      C1 #7      C4       22   8  22   3     0    -108.046     0.269   0.000   0.000   0.297
 C3   C1 #7      C2 #8      H3        3  22  22   5     0     148.919     0.125   0.000   0.000   0.236
 C3   C1 #7      C2 #8      H4        3  22  22   5     0       2.904     0.235   0.000   0.000   0.236
 C4   O3 #3      C5 #11     C6        3   6   1   1     0     -86.651    -0.157  -0.547   0.000   0.320
 C4   O3 #3      C5 #11     H8        3   6   1   5     0      37.599     0.419   0.572   0.000  -0.304
 C4   O3 #3      C5 #11     H9        3   6   1   5     0     154.319    -0.090   0.572   0.000  -0.304
 C4   C1 #7      C2 #8      H3        3  22  22   5     0      -2.274     0.235   0.000   0.000   0.236
 C4   C1 #7      C2 #8      H4        3  22  22   5     0    -148.289     0.129   0.000   0.000   0.236
 H8   C5 #11     C6 #12     H10       5   1   1   5     0     179.981     0.000   0.284  -1.386   0.314
 H8   C5 #11     C6 #12     H11       5   1   1   5     0      59.224    -0.808   0.284  -1.386   0.314
 H8   C5 #11     C6 #12     H12       5   1   1   5     0     -61.584    -0.862   0.284  -1.386   0.314
 H9   C5 #11     C6 #12     H10       5   1   1   5     0      61.600    -0.862   0.284  -1.386   0.314
 H9   C5 #11     C6 #12     H11       5   1   1   5     0     -59.157    -0.807   0.284  -1.386   0.314
 H9   C5 #11     C6 #12     H12       5   1   1   5     0    -179.965     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.5973


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.113    11.118    30.812   -19.694   -11.866     0.635

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       3.092    0.051    0.431   -0.381    8.181  3.558  0.076 
 O3 #3      O2 #2       3.675   -0.071    0.045   -0.116   21.850  3.526  0.076 
 O4 #4      O1 #1       3.300   -0.059    0.175   -0.235   10.169  3.526  0.076 
 O4 #4      O2 #2       3.743   -0.066    0.031   -0.097   28.442  3.493  0.076 
 N1 #5      O2 #2       3.612   -0.059    0.130   -0.189   16.128  3.805  0.067 
 N1 #5      O3 #3       3.139    0.257    0.756   -0.499   13.972  3.827  0.069 
 N1 #5      O4 #4       3.376    0.004    0.296   -0.292   17.236  3.805  0.067 
 N2 #6      O1 #1       4.051   -0.059    0.025   -0.085   11.661  3.742  0.071 
 N2 #6      O3 #3       3.633   -0.069    0.104   -0.173   31.017  3.742  0.071 
 N2 #6      N1 #5       2.794    2.336    3.704   -1.368   29.139  3.962  0.072 
 C2 #8      O2 #2       3.281    0.044    0.372   -0.328    1.790  3.776  0.066 
 C2 #8      O3 #3       3.676   -0.064    0.102   -0.166    1.207  3.799  0.067 
 C2 #8      O4 #4       2.975    0.504    1.121   -0.617    1.971  3.776  0.066 
 C2 #8      N2 #6       3.351    0.106    0.504   -0.399    2.461  3.938  0.070 
 C3 #9      O1 #1       3.728   -0.066    0.085   -0.152   -7.476  3.799  0.067 
 C3 #9      O3 #3       3.031    0.419    1.001   -0.582  -21.900  3.799  0.067 
 C3 #9      O4 #4       3.476   -0.040    0.186   -0.225  -25.365  3.776  0.066 
 C4 #10     O1 #1       2.694    2.057    3.292   -1.236  -11.761  3.799  0.067 
 C4 #10     O2 #2       3.101    0.239    0.711   -0.472  -32.439  3.776  0.066 
 C4 #10     N2 #6       3.541   -0.016    0.262   -0.279  -39.949  3.938  0.070 
 C5 #11     O1 #1       4.067   -0.057    0.025   -0.083   -4.065  3.771  0.068 
 C5 #11     O4 #4       2.712    1.609    2.684   -1.075  -14.389  3.747  0.067 
 C5 #11     N1 #5       4.436   -0.052    0.017   -0.069   -8.622  3.984  0.070 
 C5 #11     C1 #7       3.684   -0.049    0.169   -0.218    2.951  3.961  0.068 
 C5 #11     C3 #9       4.375   -0.052    0.019   -0.071   13.236  3.961  0.068 
 C6 #12     O1 #1       3.884   -0.066    0.046   -0.112    0.000  3.771  0.068 
 C6 #12     O4 #4       3.283    0.027    0.342   -0.315    0.000  3.747  0.067 
 C6 #12     C1 #7       4.386   -0.051    0.018   -0.069    0.000  3.961  0.068 
 C6 #12     C4 #10      3.131    0.493    1.116   -0.623    0.000  3.961  0.068 
 C7 #13     O3 #3       3.774   -0.068    0.067   -0.135  -10.455  3.771  0.068 
 C7 #13     N2 #6       4.460   -0.047    0.013   -0.059  -16.495  3.914  0.070 
 C7 #13     C1 #7       3.514    0.004    0.300   -0.296    3.092  3.961  0.068 
 C7 #13     C2 #8       3.568   -0.018    0.250   -0.268   -0.810  3.961  0.068 
 C7 #13     C3 #9       4.544   -0.044    0.011   -0.055   12.751  3.961  0.068 
 C7 #13     C4 #10      3.813   -0.064    0.110   -0.174   17.331  3.961  0.068 
 C7 #13     C6 #12      4.281   -0.055    0.023   -0.078    0.000  3.938  0.068 
 H1 #14     N1 #5       2.371   -0.001    0.069   -0.071  -21.114  2.657  0.017 
 H1 #14     C1 #7       2.582    0.278    0.599   -0.321    5.532  3.299  0.033 
 H1 #14     C2 #8       3.283   -0.033    0.035   -0.068   -1.548  3.299  0.033 
 H2 #15     O2 #2       2.493   -0.019    0.015   -0.033  -20.654  2.443  0.019 
 H2 #15     C1 #7       3.351   -0.032    0.027   -0.059    4.281  3.299  0.033 
 H3 #16     O1 #1       2.446    0.704    1.219   -0.515   -1.796  3.325  0.035 
 H3 #16     O4 #4       2.738    0.091    0.325   -0.234   -6.788  3.280  0.036 
 H3 #16     C3 #9       3.494   -0.026    0.045   -0.071    4.427  3.633  0.027 
 H3 #16     C4 #10      2.772    0.338    0.655   -0.316    6.353  3.633  0.027 
 H3 #16     C7 #13      3.797   -0.025    0.014   -0.040    2.417  3.599  0.028 
 H4 #17     O1 #1       3.282   -0.035    0.042   -0.077   -1.345  3.325  0.035 
 H4 #17     O2 #2       3.267   -0.036    0.038   -0.074   -5.706  3.280  0.036 
 H4 #17     N2 #6       3.395   -0.027    0.055   -0.081   -7.711  3.563  0.030 
 H4 #17     C3 #9       2.733    0.411    0.757   -0.347    5.637  3.633  0.027 
 H4 #17     C4 #10      3.500   -0.026    0.044   -0.070    5.051  3.633  0.027 
 H5 #18     O3 #3       3.412   -0.034    0.025   -0.060    0.000  3.325  0.035 
 H5 #18     N1 #5       2.589    0.892    1.417   -0.525    0.000  3.667  0.028 
 H5 #18     C1 #7       3.531   -0.027    0.039   -0.066    0.000  3.633  0.027 
 H5 #18     C4 #10      3.791   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H6 #19     N1 #5       2.591    0.886    1.409   -0.523    0.000  3.667  0.028 
 H6 #19     C2 #8       3.764   -0.026    0.017   -0.044    0.000  3.633  0.027 
 H7 #20     N1 #5       3.287   -0.005    0.108   -0.113    0.000  3.667  0.028 
 H8 #21     O4 #4       2.444    0.612    1.097   -0.485    0.000  3.280  0.036 
 H8 #21     C4 #10      2.537    0.997    1.555   -0.558    0.000  3.633  0.027 
 H9 #22     C4 #10      3.228    0.001    0.119   -0.118    0.000  3.633  0.027 
 H10 #23    O1 #1       3.653   -0.028    0.010   -0.038    0.000  3.325  0.035 
 H10 #23    O3 #3       2.653    0.219    0.525   -0.306    0.000  3.325  0.035 
 H10 #23    C4 #10      3.538   -0.027    0.038   -0.065    0.000  3.633  0.027 
 H10 #23    C7 #13      3.684   -0.027    0.021   -0.048    0.000  3.599  0.028 
 H10 #23    H8 #21      3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #23    H9 #22      2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 H11 #24    O3 #3       3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H11 #24    H8 #21      2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H11 #24    H9 #22      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H12 #25    O1 #1       3.407   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H12 #25    O3 #3       2.713    0.146    0.411   -0.265    0.000  3.325  0.035 
 H12 #25    O4 #4       2.824    0.036    0.228   -0.192    0.000  3.280  0.036 
 H12 #25    C4 #10      2.940    0.133    0.350   -0.217    0.000  3.633  0.027 
 H12 #25    H8 #21      2.538    0.028    0.149   -0.120    0.000  2.970  0.022 
 H12 #25    H9 #22      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COCXUN

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         2    C3 #3         2    C4 #4         3
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11       4    C12 #12       4
 N1 #13       42    N2 #14        9    N3 #15       42    N4 #16        9
 H2 #17        5    H3 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=N    C2 #2       C=C    C3 #3       C=C    C4 #4       C=N 
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CSP    C12 #12     CSP 
 N1 #13      NSP    N2 #14      N=C    N3 #15      NSP    N4 #16      N=C 
 H2 #17      HC     H3 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.349    C2 #2     -0.136    C3 #3     -0.136    C4 #4      0.349
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 C9 #9      0.086    C10 #10    0.086    C11 #11    0.663    C12 #12    0.663
 N1 #13    -0.557    N2 #14    -0.556    N3 #15    -0.557    N4 #16    -0.556
 H2 #17     0.150    H3 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    N4 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     24.42247
 
 Bond Stretching          2.56466
 Angle Bending            8.73352
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.17282
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -1.52000
     Total Torsion       -1.52000
 Nonbonded
     vdW Repulsion       63.16441
     vdW Attraction     -28.69214
     Net vdW             34.47227
 Electrostatic          -21.00081
 
     RMS gradient =  1.47E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3    2     1      1.489    1.468    0.021     0.141     4.565
 C1 #1      C9 #9          3   37     1      1.491    1.457    0.034     0.351     4.488
 C1 #1      N2 #14         3    9     0      1.297    1.290    0.007     0.035    10.077
 C2 #2      C3 #3          2    2     0      1.335    1.333    0.002     0.002     9.505
 C2 #2      H2 #17         2    5     0      1.086    1.083    0.003     0.003     5.170
 C3 #3      C4 #4          2    3     1      1.489    1.468    0.021     0.142     4.565
 C3 #3      H3 #18         2    5     0      1.086    1.083    0.003     0.003     5.170
 C4 #4      C10 #10        3   37     1      1.491    1.457    0.034     0.351     4.488
 C4 #4      N4 #16         3    9     0      1.297    1.290    0.007     0.035    10.077
 C5 #5      C6 #6         37   37     0      1.396    1.374    0.022     0.178     5.573
 C5 #5      C10 #10       37   37     0      1.406    1.374    0.032     0.388     5.573
 C5 #5      H5 #19        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #6      C7 #7         37   37     0      1.391    1.374    0.017     0.107     5.573
 C6 #6      H6 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      C8 #8         37   37     0      1.396    1.374    0.022     0.178     5.573
 C7 #7      H7 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C8 #8      C9 #9         37   37     0      1.406    1.374    0.032     0.389     5.573
 C8 #8      H8 #22        37    5     0      1.089    1.084    0.005     0.008     5.306
 C9 #9      C10 #10       37   37     0      1.398    1.374    0.024     0.228     5.573
 C11 #11    N1 #13         4   42     0      1.159    1.160   -0.001     0.003    16.582
 C11 #11    N2 #14         4    9     1      1.337    1.338   -0.001     0.001     7.041
 C12 #12    N3 #15         4   42     0      1.159    1.160   -0.001     0.003    16.582
 C12 #12    N4 #16         4    9     1      1.337    1.338   -0.001     0.001     7.041

      TOTAL BOND STRAIN ENERGY =     2.5647


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C9     2    3   37    2     115.778    112.935      2.843      0.169      0.973
 C2   C1 #1      N2     2    3    9    1     125.732    122.253      3.479      0.215      0.831
 C9   C1 #1      N2    37    3    9    1     118.490    119.569     -1.079      0.026      0.997
 C1   C2 #2      C3     3    2    2    1     122.857    111.297     11.560      1.468      0.545
 C1   C2 #2      H2     3    2    5    1     118.288    117.291      0.997      0.011      0.487
 C3   C2 #2      H2     2    2    5    0     118.855    121.004     -2.149      0.055      0.535
 C2   C3 #3      C4     2    2    3    1     122.856    111.297     11.559      1.468      0.545
 C2   C3 #3      H3     2    2    5    0     118.858    121.004     -2.146      0.055      0.535
 C4   C3 #3      H3     3    2    5    1     118.285    117.291      0.994      0.010      0.487
 C3   C4 #4      C10    2    3   37    2     115.779    112.935      2.844      0.169      0.973
 C3   C4 #4      N4     2    3    9    1     125.732    122.253      3.479      0.215      0.831
 C10  C4 #4      N4    37    3    9    1     118.489    119.569     -1.080      0.026      0.997
 C6   C5 #5      C10   37   37   37    0     120.647    119.977      0.670      0.007      0.669
 C6   C5 #5      H5    37   37    5    0     118.513    120.571     -2.058      0.053      0.563
 C10  C5 #5      H5    37   37    5    0     120.841    120.571      0.270      0.001      0.563
 C5   C6 #6      C7    37   37   37    0     119.892    119.977     -0.085      0.000      0.669
 C5   C6 #6      H6    37   37    5    0     120.002    120.571     -0.569      0.004      0.563
 C7   C6 #6      H6    37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C6   C7 #7      C8    37   37   37    0     119.891    119.977     -0.086      0.000      0.669
 C6   C7 #7      H7    37   37    5    0     120.107    120.571     -0.464      0.003      0.563
 C8   C7 #7      H7    37   37    5    0     120.002    120.571     -0.569      0.004      0.563
 C7   C8 #8      C9    37   37   37    0     120.648    119.977      0.671      0.007      0.669
 C7   C8 #8      H8    37   37    5    0     118.515    120.571     -2.056      0.053      0.563
 C9   C8 #8      H8    37   37    5    0     120.837    120.571      0.266      0.001      0.563
 C1   C9 #9      C8     3   37   37    1     119.175    114.475      4.700      0.374      0.798
 C1   C9 #9      C10    3   37   37    1     121.368    114.475      6.893      0.791      0.798
 C8   C9 #9      C10   37   37   37    0     119.458    119.977     -0.519      0.004      0.669
 C4   C10 #10    C5     3   37   37    1     119.174    114.475      4.699      0.374      0.798
 C4   C10 #10    C9     3   37   37    1     121.362    114.475      6.887      0.790      0.798
 C5   C10 #10    C9    37   37   37    0     119.464    119.977     -0.513      0.004      0.669
 N1   C11 #11    N2    42    4    9    1     178.612    180.000     -1.388      0.023      0.537
 N3   C12 #12    N4    42    4    9    1     178.614    180.000     -1.386      0.023      0.537
 C1   N2 #14     C11    3    9    4    1     120.111    113.272      6.839      1.166      1.194
 C4   N4 #16     C12    3    9    4    1     120.111    113.272      6.839      1.166      1.194

     TOTAL ANGLE STRAIN ENERGY =     8.7335


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C9     2    3   37    3     115.778      2.843      0.021      0.045      0.300
 C9   C1 #1      C2    37    3    2    3     115.778      2.843      0.034      0.073      0.300
 C2   C1 #1      N2     2    3    9    1     125.732      3.479      0.021      0.042      0.227
 N2   C1 #1      C2     9    3    2    1     125.732      3.479      0.007      0.037      0.610
 C9   C1 #1      N2    37    3    9    2     118.490     -1.079      0.034     -0.028      0.300
 N2   C1 #1      C9     9    3   37    2     118.490     -1.079      0.007     -0.006      0.300
 C1   C2 #2      C3     3    2    2    2     122.857     11.560      0.021      0.069      0.112
 C3   C2 #2      C1     2    2    3    2     122.857     11.560      0.002      0.008      0.155
 C1   C2 #2      H2     3    2    5    1     118.288      0.997      0.021      0.014      0.264
 H2   C2 #2      C1     5    2    3    1     118.288      0.997      0.003      0.001      0.156
 C3   C2 #2      H2     2    2    5    0     118.855     -2.149      0.002     -0.002      0.207
 H2   C2 #2      C3     5    2    2    0     118.855     -2.149      0.003     -0.002      0.157
 C2   C3 #3      C4     2    2    3    2     122.856     11.559      0.002      0.008      0.155
 C4   C3 #3      C2     3    2    2    2     122.856     11.559      0.021      0.069      0.112
 C2   C3 #3      H3     2    2    5    0     118.858     -2.146      0.002     -0.002      0.207
 H3   C3 #3      C2     5    2    2    0     118.858     -2.146      0.003     -0.002      0.157
 C4   C3 #3      H3     3    2    5    1     118.285      0.994      0.021      0.014      0.264
 H3   C3 #3      C4     5    2    3    1     118.285      0.994      0.003      0.001      0.156
 C3   C4 #4      C10    2    3   37    3     115.779      2.844      0.021      0.045      0.300
 C10  C4 #4      C3    37    3    2    3     115.779      2.844      0.034      0.073      0.300
 C3   C4 #4      N4     2    3    9    1     125.732      3.479      0.021      0.042      0.227
 N4   C4 #4      C3     9    3    2    1     125.732      3.479      0.007      0.037      0.610
 C10  C4 #4      N4    37    3    9    2     118.489     -1.080      0.034     -0.028      0.300
 N4   C4 #4      C10    9    3   37    2     118.489     -1.080      0.007     -0.006      0.300
 C6   C5 #5      C10   37   37   37    0     120.647      0.670      0.022     -0.015     -0.411
 C10  C5 #5      C6    37   37   37    0     120.647      0.670      0.032     -0.022     -0.411
 C6   C5 #5      H5    37   37    5    0     118.513     -2.058      0.022     -0.028      0.250
 H5   C5 #5      C6     5   37   37    0     118.513     -2.058      0.005     -0.007      0.279
 C10  C5 #5      H5    37   37    5    0     120.841      0.270      0.032      0.005      0.250
 H5   C5 #5      C10    5   37   37    0     120.841      0.270      0.005      0.001      0.279
 C5   C6 #6      C7    37   37   37    0     119.892     -0.085      0.022      0.002     -0.411
 C7   C6 #6      C5    37   37   37    0     119.892     -0.085      0.017      0.001     -0.411
 C5   C6 #6      H6    37   37    5    0     120.002     -0.569      0.022     -0.008      0.250
 H6   C6 #6      C5     5   37   37    0     120.002     -0.569      0.004     -0.002      0.279
 C7   C6 #6      H6    37   37    5    0     120.105     -0.466      0.017     -0.005      0.250
 H6   C6 #6      C7     5   37   37    0     120.105     -0.466      0.004     -0.001      0.279
 C6   C7 #7      C8    37   37   37    0     119.891     -0.086      0.017      0.001     -0.411
 C8   C7 #7      C6    37   37   37    0     119.891     -0.086      0.022      0.002     -0.411
 C6   C7 #7      H7    37   37    5    0     120.107     -0.464      0.017     -0.005      0.250
 H7   C7 #7      C6     5   37   37    0     120.107     -0.464      0.004     -0.001      0.279
 C8   C7 #7      H7    37   37    5    0     120.002     -0.569      0.022     -0.008      0.250
 H7   C7 #7      C8     5   37   37    0     120.002     -0.569      0.004     -0.002      0.279
 C7   C8 #8      C9    37   37   37    0     120.648      0.671      0.022     -0.015     -0.411
 C9   C8 #8      C7    37   37   37    0     120.648      0.671      0.032     -0.022     -0.411
 C7   C8 #8      H8    37   37    5    0     118.515     -2.056      0.022     -0.028      0.250
 H8   C8 #8      C7     5   37   37    0     118.515     -2.056      0.005     -0.007      0.279
 C9   C8 #8      H8    37   37    5    0     120.837      0.266      0.032      0.005      0.250
 H8   C8 #8      C9     5   37   37    0     120.837      0.266      0.005      0.001      0.279
 C1   C9 #9      C8     3   37   37    1     119.175      4.700      0.034      0.072      0.179
 C8   C9 #9      C1    37   37    3    1     119.175      4.700      0.032      0.082      0.217
 C1   C9 #9      C10    3   37   37    1     121.368      6.893      0.034      0.106      0.179
 C10  C9 #9      C1    37   37    3    1     121.368      6.893      0.024      0.092      0.217
 C8   C9 #9      C10   37   37   37    0     119.458     -0.519      0.032      0.017     -0.411
 C10  C9 #9      C8    37   37   37    0     119.458     -0.519      0.024      0.013     -0.411
 C4   C10 #10    C5     3   37   37    1     119.174      4.699      0.034      0.072      0.179
 C5   C10 #10    C4    37   37    3    1     119.174      4.699      0.032      0.082      0.217
 C4   C10 #10    C9     3   37   37    1     121.362      6.887      0.034      0.106      0.179
 C9   C10 #10    C4    37   37    3    1     121.362      6.887      0.024      0.092      0.217
 C5   C10 #10    C9    37   37   37    0     119.464     -0.513      0.032      0.017     -0.411
 C9   C10 #10    C5    37   37   37    0     119.464     -0.513      0.024      0.013     -0.411
 C1   N2 #14     C11    3    9    4    2     120.111      6.839      0.007      0.036      0.300
 C11  N2 #14     C1     4    9    3    2     120.111      6.839     -0.001     -0.006      0.300
 C4   N4 #16     C12    3    9    4    2     120.111      6.839      0.007      0.036      0.300
 C12  N4 #16     C4     4    9    3    2     120.111      6.839     -0.001     -0.006      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1728


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C9   N2 #14         2  3 37  9         0.000       0.000      0.130
 C2   C1   N2   C9 #9          2  3  9 37         0.000       0.000      0.130
 C9   C1   N2   C2 #2         37  3  9  2         0.000       0.000      0.130
 C1   C2   C3   H2 #17         3  2  2  5         0.000       0.000      0.012
 C1   C2   H2   C3 #3          3  2  5  2         0.000       0.000      0.012
 C3   C2   H2   C1 #1          2  2  5  3         0.000       0.000      0.012
 C2   C3   C4   H3 #18         2  2  3  5         0.000       0.000      0.012
 C2   C3   H3   C4 #4          2  2  5  3         0.000       0.000      0.012
 C4   C3   H3   C2 #2          3  2  5  2         0.000       0.000      0.012
 C3   C4   C10  N4 #16         2  3 37  9         0.000       0.000      0.130
 C3   C4   N4   C10 #10        2  3  9 37         0.000       0.000      0.130
 C10  C4   N4   C3 #3         37  3  9  2         0.000       0.000      0.130
 C6   C5   C10  H5 #19        37 37 37  5         0.000       0.000      0.015
 C6   C5   H5   C10 #10       37 37  5 37         0.000       0.000      0.015
 C10  C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #20        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #21        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H8 #22        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #7         37 37  5 37         0.000       0.000      0.015
 C1   C9   C8   C10 #10        3 37 37 37         0.000       0.000      0.027
 C1   C9   C10  C8 #8          3 37 37 37         0.000       0.000      0.027
 C8   C9   C10  C1 #1         37 37 37  3         0.000       0.000      0.027
 C4   C10  C5   C9 #9          3 37 37 37         0.000       0.000      0.027
 C4   C10  C9   C5 #5          3 37 37 37         0.000       0.000      0.027
 C5   C10  C9   C4 #4         37 37 37  3         0.000       0.000      0.027

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        3   2   2   3     0      -0.001     0.000   0.000  12.000   0.000
 C1   C2 #2      C3 #3      H3        3   2   2   5     0    -179.999     0.000   0.000  12.000   0.000
 C1   C9 #9      C8 #8      C7        3  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C1   C9 #9      C8 #8      H8        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C9 #9      C10 #10    C4        3  37  37   3     0       0.000     0.000   0.000   7.000   0.000
 C1   C9 #9      C10 #10    C5        3  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C2   C1 #1      C9 #9      C8        2   3  37  37     1     179.999     0.000   0.000   2.500   0.000
 C2   C1 #1      C9 #9      C10       2   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 C2   C1 #1      N2 #14     C11       2   3   9   4     0       0.000     0.000   0.000  16.000   0.000
 C2   C3 #3      C4 #4      C10       2   2   3  37     1       0.000     0.000   0.000   2.500   0.000
 C2   C3 #3      C4 #4      N4        2   2   3   9     1    -180.000     0.000   0.296   1.514   0.481
 C3   C2 #2      C1 #1      C9        2   2   3  37     1       0.001     0.000   0.000   2.500   0.000
 C3   C2 #2      C1 #1      N2        2   2   3   9     1    -180.000     0.000   0.296   1.514   0.481
 C3   C4 #4      C10 #10    C5        2   3  37  37     1     179.999     0.000   0.000   2.500   0.000
 C3   C4 #4      C10 #10    C9        2   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 C3   C4 #4      N4 #16     C12       2   3   9   4     0       0.001     0.000   0.000  16.000   0.000
 C4   C3 #3      C2 #2      H2        3   2   2   5     0     179.999     0.000   0.000  12.000   0.000
 C4   C10 #10    C5 #5      C6        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C4   C10 #10    C5 #5      H5        3  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 C4   C10 #10    C9 #9      C8        3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H7       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C5   C10 #10    C4 #4      N4       37  37   3   9     1      -0.001     0.000   0.000   2.500   0.000
 C5   C10 #10    C9 #9      C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C5 #5      C10 #10    C9       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H5       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H6       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C1 #1      N2       37  37   3   9     1       0.000     0.000   0.000   2.500   0.000
 C9   C1 #1      C2 #2      H2       37   3   2   5     1    -179.999     0.000   0.000   2.500   0.000
 C9   C1 #1      N2 #14     C11      37   3   9   4     0     180.000     0.000   0.000  16.000   0.000
 C9   C8 #8      C7 #7      H7       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C9   C10 #10    C4 #4      N4       37  37   3   9     1    -180.000     0.000   0.000   2.500   0.000
 C9   C10 #10    C5 #5      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C4 #4      C3 #3      H3       37   3   2   5     1     179.998     0.000   0.000   2.500   0.000
 C10  C4 #4      N4 #16     C12      37   3   9   4     0    -179.999     0.000   0.000  16.000   0.000
 C10  C5 #5      C6 #6      H6       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C10  C9 #9      C1 #1      N2       37  37   3   9     1     180.000     0.000   0.000   2.500   0.000
 C10  C9 #9      C8 #8      H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 N2   C1 #1      C2 #2      H2        9   3   2   5     1       0.001    -0.760  -0.290   1.519  -0.470
 N4   C4 #4      C3 #3      H3        9   3   2   5     1      -0.002    -0.760  -0.290   1.519  -0.470
 H2   C2 #2      C3 #3      H3        5   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #6      C7 #7      H7        5  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 H7   C7 #7      C8 #8      H8        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.5200


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.471    34.472    63.164   -28.692   -21.001     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.951    1.241    2.188   -0.946   10.133  3.984  0.068 
 C5 #5      C1 #1       3.802   -0.047    0.170   -0.217   -3.389  4.095  0.067 
 C5 #5      C2 #2       4.276   -0.067    0.053   -0.119    1.561  4.193  0.068 
 C5 #5      C3 #3       3.818   -0.031    0.219   -0.250    1.310  4.193  0.068 
 C6 #6      C1 #1       4.296   -0.062    0.036   -0.098   -4.004  4.095  0.067 
 C6 #6      C4 #4       3.789   -0.045    0.178   -0.222   -3.400  4.095  0.067 
 C7 #7      C1 #1       3.789   -0.045    0.178   -0.222   -3.400  4.095  0.067 
 C7 #7      C4 #4       4.296   -0.062    0.036   -0.098   -4.004  4.095  0.067 
 C8 #8      C2 #2       3.818   -0.031    0.219   -0.250    1.310  4.193  0.068 
 C8 #8      C3 #3       4.276   -0.067    0.053   -0.119    1.561  4.193  0.068 
 C8 #8      C4 #4       3.802   -0.047    0.170   -0.217   -3.389  4.095  0.067 
 C8 #8      C5 #5       2.782    4.145    6.054   -1.908    1.979  4.193  0.068 
 C9 #9      C3 #3       2.870    3.034    4.598   -1.564   -0.997  4.193  0.068 
 C9 #9      C6 #6       2.805    3.817    5.625   -1.808   -1.128  4.193  0.068 
 C10 #10    C2 #2       2.870    3.034    4.597   -1.563   -0.997  4.193  0.068 
 C10 #10    C7 #7       2.805    3.818    5.626   -1.808   -1.128  4.193  0.068 
 C11 #11    C2 #2       2.838    3.249    4.881   -1.631   -7.755  4.174  0.068 
 C11 #11    C3 #3       4.170   -0.068    0.068   -0.136   -7.075  4.174  0.068 
 C11 #11    C8 #8       4.132   -0.068    0.077   -0.145   -7.898  4.174  0.068 
 C11 #11    C9 #9       3.642    0.036    0.365   -0.329    3.856  4.174  0.068 
 C11 #11    C10 #10     4.801   -0.043    0.011   -0.054    3.913  4.174  0.068 
 C12 #12    C2 #2       4.170   -0.068    0.068   -0.136   -7.075  4.174  0.068 
 C12 #12    C3 #3       2.838    3.249    4.881   -1.631   -7.755  4.174  0.068 
 C12 #12    C5 #5       4.132   -0.068    0.077   -0.145   -7.898  4.174  0.068 
 C12 #12    C9 #9       4.801   -0.043    0.011   -0.054    3.913  4.174  0.068 
 C12 #12    C10 #10     3.642    0.036    0.365   -0.329    3.856  4.174  0.068 
 N1 #13     C1 #1       3.330    0.126    0.541   -0.415  -14.341  3.938  0.070 
 N1 #13     C2 #2       3.528    0.042    0.378   -0.336    7.011  4.055  0.068 
 N2 #14     C3 #3       3.681   -0.037    0.197   -0.234    5.032  4.015  0.066 
 N2 #14     C4 #4       4.246   -0.056    0.022   -0.078  -15.015  3.892  0.069 
 N2 #14     C7 #7       4.192   -0.062    0.038   -0.100    6.529  4.015  0.066 
 N2 #14     C8 #8       2.797    2.476    3.847   -1.371    7.297  4.015  0.066 
 N2 #14     C10 #10     3.674   -0.035    0.202   -0.237   -3.205  4.015  0.066 
 N3 #15     C3 #3       3.528    0.042    0.378   -0.336    7.011  4.055  0.068 
 N3 #15     C4 #4       3.330    0.126    0.541   -0.415  -14.341  3.938  0.070 
 N4 #16     C1 #1       4.246   -0.056    0.022   -0.078  -15.015  3.892  0.069 
 N4 #16     C2 #2       3.681   -0.037    0.197   -0.234    5.032  4.015  0.066 
 N4 #16     C5 #5       2.797    2.477    3.848   -1.371    7.297  4.015  0.066 
 N4 #16     C6 #6       4.192   -0.062    0.038   -0.100    6.529  4.015  0.066 
 N4 #16     C9 #9       3.674   -0.035    0.202   -0.237   -3.205  4.015  0.066 
 H2 #17     C4 #4       3.458   -0.024    0.051   -0.076    3.721  3.633  0.027 
 H2 #17     C9 #9       3.510   -0.016    0.065   -0.082    0.905  3.793  0.025 
 H2 #17     C10 #10     3.956   -0.023    0.014   -0.037    1.072  3.793  0.025 
 H2 #17     C11 #11     2.576    1.122    1.701   -0.578   12.578  3.763  0.025 
 H2 #17     N1 #13      2.918    0.114    0.331   -0.217   -9.348  3.563  0.030 
 H2 #17     N2 #14      2.763    0.220    0.503   -0.283   -7.384  3.489  0.031 
 H3 #18     C1 #1       3.458   -0.024    0.051   -0.076    3.721  3.633  0.027 
 H3 #18     C9 #9       3.956   -0.023    0.014   -0.037    1.072  3.793  0.025 
 H3 #18     C10 #10     3.510   -0.016    0.065   -0.082    0.905  3.793  0.025 
 H3 #18     C12 #12     2.576    1.122    1.701   -0.578   12.578  3.763  0.025 
 H3 #18     N3 #15      2.918    0.114    0.331   -0.217   -9.348  3.563  0.030 
 H3 #18     N4 #16      2.763    0.220    0.503   -0.283   -7.384  3.489  0.031 
 H3 #18     H2 #17      2.383    0.122    0.302   -0.180    2.303  2.970  0.022 
 H5 #19     C4 #4       2.716    0.446    0.807   -0.361    4.719  3.633  0.027 
 H5 #19     C7 #7       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H5 #19     C8 #8       3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #19     C9 #9       3.415   -0.006    0.091   -0.097    0.929  3.793  0.025 
 H5 #19     C12 #12     3.722   -0.025    0.029   -0.054    8.756  3.763  0.025 
 H5 #19     N4 #16      2.476    0.948    1.519   -0.572  -10.964  3.489  0.031 
 H6 #20     C8 #8       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H6 #20     C9 #9       3.893   -0.024    0.018   -0.041    1.089  3.793  0.025 
 H6 #20     C10 #10     3.418   -0.007    0.090   -0.097    0.928  3.793  0.025 
 H6 #20     H5 #19      2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 H7 #21     C5 #5       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H7 #21     C9 #9       3.419   -0.007    0.090   -0.097    0.928  3.793  0.025 
 H7 #21     C10 #10     3.893   -0.024    0.018   -0.041    1.089  3.793  0.025 
 H7 #21     H6 #20      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H8 #22     C1 #1       2.716    0.446    0.807   -0.361    4.719  3.633  0.027 
 H8 #22     C5 #5       3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H8 #22     C6 #6       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H8 #22     C10 #10     3.415   -0.006    0.091   -0.097    0.929  3.793  0.025 
 H8 #22     C11 #11     3.722   -0.025    0.029   -0.054    8.756  3.763  0.025 
 H8 #22     N2 #14      2.476    0.948    1.519   -0.572  -10.964  3.489  0.031 
 H8 #22     H7 #21      2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COGDEH

 RING  1 HAS   4 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  4 PI electrons
 SUBRING  4 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  4 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    N2 #2        66    N3 #3        65    N4 #4        39
 N5 #5         9    N6 #6         9    C1 #7        63    C2 #8         3
 C3 #9         3    C4 #10        2    C5 #11        2    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17      37    H4 #18        5    H5 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    N2 #2       N5B    N3 #3       N5A    N4 #4       NPYL
 N5 #5       N=C    N6 #6       N=C    C1 #7       C5A    C2 #8       C=N 
 C3 #9       C=N    C4 #10      C=C    C5 #11      C=C    C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CB     H4 #18      HC     H5 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.338    N2 #2      0.000    N3 #3     -0.418    N4 #4      0.772
 N5 #5     -0.652    N6 #6     -0.576    C1 #7      0.312    C2 #8      0.436
 C3 #9      0.364    C4 #10    -0.136    C5 #11    -0.178    C6 #12     0.028
 C7 #13     0.086    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 C11 #17   -0.150    H4 #18     0.150    H5 #19     0.150    H8 #20     0.150
 H9 #21     0.150    H10 #22    0.150    H11 #23    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    N6 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    H4 #18     0.000    H5 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    106.99152
 
 Bond Stretching          2.97279
 Angle Bending            6.66394
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.12810
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.68300
     Total Torsion       -0.68300
 Nonbonded
     vdW Repulsion       58.29671
     vdW Attraction     -26.97733
     Net vdW             31.31939
 Electrostatic           65.59030
 
     RMS gradient =  2.75E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         66   66     0      1.377    1.368    0.009     0.021     3.874
 N1 #1      C1 #7         66   63     0      1.317    1.313    0.004     0.012     8.326
 N2 #2      N3 #3         66   65     0      1.327    1.323    0.004     0.007     7.243
 N3 #3      N4 #4         65   39     0      1.338    1.339   -0.001     0.001     5.513
 N4 #4      N5 #5         39    9     1      1.353    1.337    0.016     0.080     4.685
 N4 #4      C1 #7         39   63     0      1.386    1.364    0.022     0.211     6.301
 N5 #5      C2 #8          9    3     0      1.302    1.290    0.012     0.100    10.077
 N6 #6      C1 #7          9   63     1      1.361    1.345    0.016     0.121     6.824
 N6 #6      C3 #9          9    3     0      1.304    1.290    0.014     0.141    10.077
 C2 #8      C3 #9          3    3     1      1.535    1.489    0.046     0.608     4.418
 C2 #8      C4 #10         3    2     1      1.478    1.468    0.010     0.032     4.565
 C3 #9      C7 #13         3   37     1      1.481    1.457    0.024     0.179     4.488
 C4 #10     C5 #11         2    2     0      1.336    1.333    0.003     0.008     9.505
 C4 #10     H4 #18         2    5     0      1.085    1.083    0.002     0.001     5.170
 C5 #11     C6 #12         2   37     1      1.463    1.449    0.014     0.071     5.007
 C5 #11     H5 #19         2    5     0      1.087    1.083    0.004     0.006     5.170
 C6 #12     C7 #13        37   37     0      1.401    1.374    0.027     0.277     5.573
 C6 #12     C8 #14        37   37     0      1.401    1.374    0.027     0.280     5.573
 C7 #13     C11 #17       37   37     0      1.401    1.374    0.027     0.285     5.573
 C8 #14     C9 #15        37   37     0      1.397    1.374    0.023     0.207     5.573
 C8 #14     H8 #20        37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #15     C10 #16       37   37     0      1.393    1.374    0.019     0.141     5.573
 C9 #15     H9 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C10 #16    C11 #17       37   37     0      1.394    1.374    0.020     0.159     5.573
 C10 #16    H10 #22       37    5     0      1.088    1.084    0.004     0.005     5.306
 C11 #17    H11 #23       37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     2.9728


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    66   66   63    0     106.340    106.735     -0.395      0.005      1.406
 N1   N2 #2      N3    66   66   65    0     111.327    111.306      0.021      0.000      1.932
 N2   N3 #3      N4    66   65   39    0     105.166    106.360     -1.194      0.050      1.589
 N3   N4 #4      N5    65   39    9    1     122.738    122.487      0.251      0.002      1.170
 N3   N4 #4      C1    65   39   63    0     109.903    112.087     -2.184      0.136      1.284
 N5   N4 #4      C1     9   39   63    1     127.360    127.725     -0.365      0.003      0.981
 N4   N5 #5      C2    39    9    3    1     111.838    108.538      3.300      0.326      1.396
 C1   N6 #6      C3    63    9    3    1     115.068    109.989      5.079      0.680      1.247
 N1   C1 #7      N4    66   63   39    0     107.265    110.865     -3.600      0.295      1.012
 N1   C1 #7      N6    66   63    9    1     131.209    133.020     -1.811      0.066      0.912
 N4   C1 #7      N6    39   63    9    1     121.526    121.741     -0.215      0.001      1.068
 N5   C2 #8      C3     9    3    3    1     122.872    115.704      7.168      1.123      1.050
 N5   C2 #8      C4     9    3    2    1     119.509    122.253     -2.744      0.140      0.831
 C3   C2 #8      C4     3    3    2    2     117.619    113.239      4.380      0.390      0.957
 N6   C3 #9      C2     9    3    3    1     121.337    115.704      5.633      0.702      1.050
 N6   C3 #9      C7     9    3   37    1     120.736    119.569      1.167      0.030      0.997
 C2   C3 #9      C7     3    3   37    2     117.927    114.949      2.978      0.177      0.932
 C2   C4 #10     C5     3    2    2    1     121.180    111.297      9.883      1.086      0.545
 C2   C4 #10     H4     3    2    5    1     116.967    117.291     -0.324      0.001      0.487
 C5   C4 #10     H4     2    2    5    0     121.854    121.004      0.850      0.008      0.535
 C4   C5 #11     C6     2    2   37    1     122.529    117.508      5.021      0.319      0.598
 C4   C5 #11     H5     2    2    5    0     119.566    121.004     -1.438      0.024      0.535
 C6   C5 #11     H5    37    2    5    1     117.905    117.423      0.482      0.002      0.491
 C5   C6 #12     C7     2   37   37    1     121.443    119.695      1.748      0.047      0.712
 C5   C6 #12     C8     2   37   37    1     119.614    119.695     -0.081      0.000      0.712
 C7   C6 #12     C8    37   37   37    0     118.943    119.977     -1.034      0.016      0.669
 C3   C7 #13     C6     3   37   37    1     119.303    114.475      4.828      0.394      0.798
 C3   C7 #13     C11    3   37   37    1     120.177    114.475      5.702      0.546      0.798
 C6   C7 #13     C11   37   37   37    0     120.520    119.977      0.543      0.004      0.669
 C6   C8 #14     C9    37   37   37    0     120.508    119.977      0.531      0.004      0.669
 C6   C8 #14     H8    37   37    5    0     120.801    120.571      0.230      0.001      0.563
 C9   C8 #14     H8    37   37    5    0     118.692    120.571     -1.879      0.044      0.563
 C8   C9 #15     C10   37   37   37    0     120.172    119.977      0.195      0.001      0.669
 C8   C9 #15     H9    37   37    5    0     119.952    120.571     -0.619      0.005      0.563
 C10  C9 #15     H9    37   37    5    0     119.876    120.571     -0.695      0.006      0.563
 C9   C10 #16    C11   37   37   37    0     119.919    119.977     -0.058      0.000      0.669
 C9   C10 #16    H10   37   37    5    0     120.116    120.571     -0.455      0.003      0.563
 C11  C10 #16    H10   37   37    5    0     119.965    120.571     -0.606      0.005      0.563
 C7   C11 #17    C10   37   37   37    0     119.939    119.977     -0.038      0.000      0.669
 C7   C11 #17    H11   37   37    5    0     120.787    120.571      0.216      0.001      0.563
 C10  C11 #17    H11   37   37    5    0     119.274    120.571     -1.297      0.021      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.6639


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    66   66   63    0     106.340     -0.395      0.009     -0.001      0.077
 C1   N1 #1      N2    63   66   66    0     106.340     -0.395      0.004     -0.001      0.234
 N1   N2 #2      N3    66   66   65    0     111.327      0.021      0.009      0.000      0.101
 N3   N2 #2      N1    65   66   66    0     111.327      0.021      0.004      0.000      0.199
 N2   N3 #3      N4    66   65   39    0     105.166     -1.194      0.004     -0.003      0.258
 N4   N3 #3      N2    39   65   66    0     105.166     -1.194     -0.001      0.001      0.397
 N3   N4 #4      N5    65   39    9    1     122.738      0.251     -0.001      0.000      0.300
 N5   N4 #4      N3     9   39   65    1     122.738      0.251      0.016      0.003      0.300
 N3   N4 #4      C1    65   39   63    0     109.903     -2.184     -0.001      0.003      0.506
 C1   N4 #4      N3    63   39   65    0     109.903     -2.184      0.022     -0.090      0.741
 N5   N4 #4      C1     9   39   63    1     127.360     -0.365      0.016     -0.004      0.300
 C1   N4 #4      N5    63   39    9    1     127.360     -0.365      0.022     -0.006      0.300
 N4   N5 #5      C2    39    9    3    2     111.838      3.300      0.016      0.039      0.300
 C2   N5 #5      N4     3    9   39    2     111.838      3.300      0.012      0.030      0.300
 C1   N6 #6      C3    63    9    3    2     115.068      5.079      0.016      0.061      0.300
 C3   N6 #6      C1     3    9   63    2     115.068      5.079      0.014      0.054      0.300
 N1   C1 #7      N4    66   63   39    0     107.265     -3.600      0.004     -0.021      0.525
 N4   C1 #7      N1    39   63   66    0     107.265     -3.600      0.022     -0.087      0.436
 N1   C1 #7      N6    66   63    9    1     131.209     -1.811      0.004     -0.006      0.300
 N6   C1 #7      N1     9   63   66    1     131.209     -1.811      0.016     -0.022      0.300
 N4   C1 #7      N6    39   63    9    1     121.526     -0.215      0.022     -0.004      0.300
 N6   C1 #7      N4     9   63   39    1     121.526     -0.215      0.016     -0.003      0.300
 N5   C2 #8      C3     9    3    3    1     122.872      7.168      0.012      0.064      0.300
 C3   C2 #8      N5     3    3    9    1     122.872      7.168      0.046      0.247      0.300
 N5   C2 #8      C4     9    3    2    1     119.509     -2.744      0.012     -0.050      0.610
 C4   C2 #8      N5     2    3    9    1     119.509     -2.744      0.010     -0.016      0.227
 C3   C2 #8      C4     3    3    2    3     117.619      4.380      0.046      0.151      0.300
 C4   C2 #8      C3     2    3    3    3     117.619      4.380      0.010      0.033      0.300
 N6   C3 #9      C2     9    3    3    1     121.337      5.633      0.014      0.060      0.300
 C2   C3 #9      N6     3    3    9    1     121.337      5.633      0.046      0.194      0.300
 N6   C3 #9      C7     9    3   37    2     120.736      1.167      0.014      0.012      0.300
 C7   C3 #9      N6    37    3    9    2     120.736      1.167      0.024      0.021      0.300
 C2   C3 #9      C7     3    3   37    3     117.927      2.978      0.046      0.103      0.300
 C7   C3 #9      C2    37    3    3    3     117.927      2.978      0.024      0.054      0.300
 C2   C4 #10     C5     3    2    2    2     121.180      9.883      0.010      0.028      0.112
 C5   C4 #10     C2     2    2    3    2     121.180      9.883      0.003      0.013      0.155
 C2   C4 #10     H4     3    2    5    1     116.967     -0.324      0.010     -0.002      0.264
 H4   C4 #10     C2     5    2    3    1     116.967     -0.324      0.002      0.000      0.156
 C5   C4 #10     H4     2    2    5    0     121.854      0.850      0.003      0.002      0.207
 H4   C4 #10     C5     5    2    2    0     121.854      0.850      0.002      0.001      0.157
 C4   C5 #11     C6     2    2   37    2     122.529      5.021      0.003      0.006      0.143
 C6   C5 #11     C4    37    2    2    2     122.529      5.021      0.014      0.031      0.172
 C4   C5 #11     H5     2    2    5    0     119.566     -1.438      0.003     -0.003      0.207
 H5   C5 #11     C4     5    2    2    0     119.566     -1.438      0.004     -0.002      0.157
 C6   C5 #11     H5    37    2    5    2     117.905      0.482      0.014      0.005      0.288
 H5   C5 #11     C6     5    2   37    2     117.905      0.482      0.004      0.001      0.153
 C5   C6 #12     C7     2   37   37    1     121.443      1.748      0.014      0.020      0.321
 C7   C6 #12     C5    37   37    2    1     121.443      1.748      0.027      0.028      0.235
 C5   C6 #12     C8     2   37   37    1     119.614     -0.081      0.014     -0.001      0.321
 C8   C6 #12     C5    37   37    2    1     119.614     -0.081      0.027     -0.001      0.235
 C7   C6 #12     C8    37   37   37    0     118.943     -1.034      0.027      0.029     -0.411
 C8   C6 #12     C7    37   37   37    0     118.943     -1.034      0.027      0.029     -0.411
 C3   C7 #13     C6     3   37   37    1     119.303      4.828      0.024      0.052      0.179
 C6   C7 #13     C3    37   37    3    1     119.303      4.828      0.027      0.071      0.217
 C3   C7 #13     C11    3   37   37    1     120.177      5.702      0.024      0.062      0.179
 C11  C7 #13     C3    37   37    3    1     120.177      5.702      0.027      0.085      0.217
 C6   C7 #13     C11   37   37   37    0     120.520      0.543      0.027     -0.015     -0.411
 C11  C7 #13     C6    37   37   37    0     120.520      0.543      0.027     -0.015     -0.411
 C6   C8 #14     C9    37   37   37    0     120.508      0.531      0.027     -0.015     -0.411
 C9   C8 #14     C6    37   37   37    0     120.508      0.531      0.023     -0.013     -0.411
 C6   C8 #14     H8    37   37    5    0     120.801      0.230      0.027      0.004      0.250
 H8   C8 #14     C6     5   37   37    0     120.801      0.230      0.004      0.001      0.279
 C9   C8 #14     H8    37   37    5    0     118.692     -1.879      0.023     -0.027      0.250
 H8   C8 #14     C9     5   37   37    0     118.692     -1.879      0.004     -0.006      0.279
 C8   C9 #15     C10   37   37   37    0     120.172      0.195      0.023     -0.005     -0.411
 C10  C9 #15     C8    37   37   37    0     120.172      0.195      0.019     -0.004     -0.411
 C8   C9 #15     H9    37   37    5    0     119.952     -0.619      0.023     -0.009      0.250
 H9   C9 #15     C8     5   37   37    0     119.952     -0.619      0.004     -0.002      0.279
 C10  C9 #15     H9    37   37    5    0     119.876     -0.695      0.019     -0.008      0.250
 H9   C9 #15     C10    5   37   37    0     119.876     -0.695      0.004     -0.002      0.279
 C9   C10 #16    C11   37   37   37    0     119.919     -0.058      0.019      0.001     -0.411
 C11  C10 #16    C9    37   37   37    0     119.919     -0.058      0.020      0.001     -0.411
 C9   C10 #16    H10   37   37    5    0     120.116     -0.455      0.019     -0.005      0.250
 H10  C10 #16    C9     5   37   37    0     120.116     -0.455      0.004     -0.001      0.279
 C11  C10 #16    H10   37   37    5    0     119.965     -0.606      0.020     -0.008      0.250
 H10  C10 #16    C11    5   37   37    0     119.965     -0.606      0.004     -0.002      0.279
 C7   C11 #17    C10   37   37   37    0     119.939     -0.038      0.027      0.001     -0.411
 C10  C11 #17    C7    37   37   37    0     119.939     -0.038      0.020      0.001     -0.411
 C7   C11 #17    H11   37   37    5    0     120.787      0.216      0.027      0.004      0.250
 H11  C11 #17    C7     5   37   37    0     120.787      0.216      0.004      0.001      0.279
 C10  C11 #17    H11   37   37    5    0     119.274     -1.297      0.020     -0.017      0.250
 H11  C11 #17    C10    5   37   37    0     119.274     -1.297      0.004     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1281


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N3   N4   N5   C1 #7         65 39  9 63         0.000       0.000      0.020
 N3   N4   C1   N5 #5         65 39 63  9         0.000       0.000      0.020
 N5   N4   C1   N3 #3          9 39 63 65         0.000       0.000      0.020
 N1   C1   N4   N6 #6         66 63 39  9         0.000       0.000      0.050
 N1   C1   N6   N4 #4         66 63  9 39         0.000       0.000      0.050
 N4   C1   N6   N1 #1         39 63  9 66         0.000       0.000      0.050
 N5   C2   C3   C4 #10         9  3  3  2         0.000       0.000      0.130
 N5   C2   C4   C3 #9          9  3  2  3         0.000       0.000      0.130
 C3   C2   C4   N5 #5          3  3  2  9         0.000       0.000      0.130
 N6   C3   C2   C7 #13         9  3  3 37         0.000       0.000      0.130
 N6   C3   C7   C2 #8          9  3 37  3         0.000       0.000      0.130
 C2   C3   C7   N6 #6          3  3 37  9         0.000       0.000      0.130
 C2   C4   C5   H4 #18         3  2  2  5         0.000       0.000      0.012
 C2   C4   H4   C5 #11         3  2  5  2         0.000       0.000      0.012
 C5   C4   H4   C2 #8          2  2  5  3         0.000       0.000      0.012
 C4   C5   C6   H5 #19         2  2 37  5         0.000       0.000      0.017
 C4   C5   H5   C6 #12         2  2  5 37         0.000       0.000      0.017
 C6   C5   H5   C4 #10        37  2  5  2         0.000       0.000      0.017
 C5   C6   C7   C8 #14         2 37 37 37         0.000       0.000      0.031
 C5   C6   C8   C7 #13         2 37 37 37         0.000       0.000      0.031
 C7   C6   C8   C5 #11        37 37 37  2         0.000       0.000      0.031
 C3   C7   C6   C11 #17        3 37 37 37         0.000       0.000      0.027
 C3   C7   C11  C6 #12         3 37 37 37         0.000       0.000      0.027
 C6   C7   C11  C3 #9         37 37 37  3         0.000       0.000      0.027
 C6   C8   C9   H8 #20        37 37 37  5         0.000       0.000      0.015
 C6   C8   H8   C9 #15        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C6 #12        37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H9 #21        37 37 37  5         0.000       0.000      0.015
 C8   C9   H9   C10 #16       37 37  5 37         0.000       0.000      0.015
 C10  C9   H9   C8 #14        37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H10 #22       37 37 37  5         0.000       0.000      0.015
 C9   C10  H10  C11 #17       37 37  5 37         0.000       0.000      0.015
 C11  C10  H10  C9 #15        37 37  5 37         0.000       0.000      0.015
 C7   C11  C10  H11 #23       37 37 37  5         0.000       0.000      0.015
 C7   C11  H11  C10 #16       37 37  5 37         0.000       0.000      0.015
 C10  C11  H11  C7 #13        37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      N4       66  66  65  39     0       0.001     0.000   0.000   7.000   0.000
 N1   C1 #7      N4 #4      N3       66  63  39  65     0       0.002     0.000   0.000   4.000   0.000
 N1   C1 #7      N4 #4      N5       66  63  39   9     0     180.000     0.000   0.000   4.000   0.000
 N1   C1 #7      N6 #6      C3       66  63   9   3     1     179.998     0.000   0.000   1.800   0.000
 N2   N1 #1      C1 #7      N4       66  66  63  39     0      -0.001     0.000   0.000   7.000   0.000
 N2   N1 #1      C1 #7      N6       66  66  63   9     0     179.998     0.000   0.000   7.000   0.000
 N2   N3 #3      N4 #4      N5       66  65  39   9     0    -180.000     0.000   0.000   4.000   0.000
 N2   N3 #3      N4 #4      C1       66  65  39  63     0      -0.002     0.000   0.000   4.000   0.000
 N3   N2 #2      N1 #1      C1       65  66  66  63     0       0.000     0.000   0.000   7.000   0.000
 N3   N4 #4      N5 #5      C2       65  39   9   3     1     179.999     0.000   0.000   6.000   0.000
 N3   N4 #4      C1 #7      N6       65  39  63   9     0    -179.997     0.000   0.000   4.000   0.000
 N4   N5 #5      C2 #8      C3       39   9   3   3     0       0.000     0.000   0.000  16.000   0.000
 N4   N5 #5      C2 #8      C4       39   9   3   2     0    -179.999     0.000   0.000  16.000   0.000
 N4   C1 #7      N6 #6      C3       39  63   9   3     1      -0.003     0.000   0.000   1.800   0.000
 N5   N4 #4      C1 #7      N6        9  39  63   9     0       0.001     0.000   0.000   4.000   0.000
 N5   C2 #8      C3 #9      N6        9   3   3   9     1      -0.002     0.000   0.000   0.600   0.000
 N5   C2 #8      C3 #9      C7        9   3   3  37     1    -179.999     0.000   0.000   0.600   0.000
 N5   C2 #8      C4 #10     C5        9   3   2   2     1    -179.999     0.000   0.296   1.514   0.481
 N5   C2 #8      C4 #10     H4        9   3   2   5     1      -0.002    -0.760  -0.290   1.519  -0.470
 N6   C3 #9      C2 #8      C4        9   3   3   2     1     179.997     0.000   0.000   0.600   0.000
 N6   C3 #9      C7 #13     C6        9   3  37  37     1    -179.998     0.000   0.000   2.500   0.000
 N6   C3 #9      C7 #13     C11       9   3  37  37     1       0.003     0.000   0.000   2.500   0.000
 C1   N4 #4      N5 #5      C2       63  39   9   3     1       0.001     0.000   0.000   6.000   0.000
 C1   N6 #6      C3 #9      C2       63   9   3   3     0       0.003     0.000   0.000  16.000   0.000
 C1   N6 #6      C3 #9      C7       63   9   3  37     0    -180.000     0.000   0.000  16.000   0.000
 C2   C3 #9      C7 #13     C6        3   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 C2   C3 #9      C7 #13     C11       3   3  37  37     1    -180.000     0.000   0.000   2.500   0.000
 C2   C4 #10     C5 #11     C6        3   2   2  37     0      -0.002     0.000   0.000  12.000   0.000
 C2   C4 #10     C5 #11     H5        3   2   2   5     0     179.999     0.000   0.000  12.000   0.000
 C3   C2 #8      C4 #10     C5        3   3   2   2     1       0.001     0.000   0.000   2.500   0.000
 C3   C2 #8      C4 #10     H4        3   3   2   5     1     179.999     0.000   0.000   2.500   0.000
 C3   C7 #13     C6 #12     C5        3  37  37   2     0      -0.001     0.000   0.000   7.000   0.000
 C3   C7 #13     C6 #12     C8        3  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C3   C7 #13     C11 #17    C10       3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C7 #13     C11 #17    H11       3  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C4   C2 #8      C3 #9      C7        2   3   3  37     1       0.000     0.000   0.000   0.600   0.000
 C4   C5 #11     C6 #12     C7        2   2  37  37     1       0.002     0.434   0.000   1.542   0.434
 C4   C5 #11     C6 #12     C8        2   2  37  37     1     180.000     0.000   0.000   1.542   0.434
 C5   C6 #12     C7 #13     C11       2  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #12     C8 #14     C9        2  37  37  37     0    -179.998     0.000   0.000   7.000   0.000
 C5   C6 #12     C8 #14     H8        2  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 C6   C5 #11     C4 #10     H4       37   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C6   C7 #13     C11 #17    C10      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #13     C11 #17    H11      37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C6   C8 #14     C9 #15     C10      37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C6   C8 #14     C9 #15     H9       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H5       37  37   2   5     1    -179.999     0.000   0.000   1.308  -0.357
 C7   C6 #12     C8 #14     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C6 #12     C8 #14     H8       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C7   C11 #17    C10 #16    C9       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C7   C11 #17    C10 #16    H10      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C6 #12     C5 #11     H5       37  37   2   5     1      -0.001    -0.357   0.000   1.308  -0.357
 C8   C6 #12     C7 #13     C11      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H10      37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H11      37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H8       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C11  C10 #16    C9 #15     H9       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 H4   C4 #10     C5 #11     H5        5   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 H8   C8 #14     C9 #15     H9        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H9   C9 #15     C10 #16    H10       5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 H10  C10 #16    C11 #17    H11       5  37  37   5     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.6830


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    96.910    31.319    58.297   -26.977    65.590     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.492   -0.059    0.153   -0.212   15.501  3.709  0.071 
 N5 #5      N2 #2       3.418   -0.044    0.199   -0.243    0.000  3.709  0.071 
 N6 #6      N2 #2       3.502   -0.060    0.147   -0.208    0.000  3.709  0.071 
 N6 #6      N3 #3       3.516   -0.038    0.217   -0.256   16.814  3.841  0.072 
 N6 #6      N5 #5       2.920    0.774    1.555   -0.781   31.496  3.789  0.072 
 C2 #8      N1 #1       3.955   -0.064    0.043   -0.107  -12.211  3.823  0.067 
 C2 #8      N2 #2       4.286   -0.048    0.015   -0.063    0.000  3.823  0.067 
 C2 #8      N3 #3       3.464    0.020    0.341   -0.321  -12.904  3.938  0.070 
 C2 #8      C1 #7       2.680    4.650    6.702   -2.052   12.418  4.095  0.067 
 C3 #9      N1 #1       3.529   -0.043    0.182   -0.225   -8.559  3.823  0.067 
 C3 #9      N2 #2       4.334   -0.046    0.013   -0.058    0.000  3.823  0.067 
 C3 #9      N3 #3       3.958   -0.070    0.065   -0.135  -12.600  3.938  0.070 
 C3 #9      N4 #4       2.638    4.345    6.334   -1.989   26.007  3.984  0.070 
 C4 #10     N4 #4       3.588    0.027    0.353   -0.326   -7.162  4.095  0.069 
 C4 #10     N6 #6       3.778   -0.054    0.143   -0.197    5.082  4.015  0.066 
 C4 #10     C1 #7       4.154   -0.068    0.076   -0.144   -3.347  4.193  0.068 
 C5 #11     N4 #4       4.651   -0.047    0.013   -0.060   -9.724  4.095  0.069 
 C5 #11     N5 #5       3.617   -0.018    0.244   -0.262    7.899  4.015  0.066 
 C5 #11     N6 #6       4.194   -0.062    0.038   -0.100    8.041  4.015  0.066 
 C5 #11     C3 #9       2.890    2.168    3.441   -1.273   -5.499  4.095  0.067 
 C6 #12     N5 #5       4.190   -0.062    0.038   -0.100   -1.450  4.015  0.066 
 C6 #12     N6 #6       3.676   -0.036    0.200   -0.236   -1.093  4.015  0.066 
 C6 #12     C1 #7       4.734   -0.047    0.014   -0.061    0.616  4.193  0.068 
 C6 #12     C2 #8       2.889    2.175    3.450   -1.275    1.048  4.095  0.067 
 C7 #13     N4 #4       4.115   -0.069    0.065   -0.134    5.303  4.095  0.069 
 C7 #13     N5 #5       3.793   -0.056    0.136   -0.193   -3.643  4.015  0.066 
 C7 #13     C1 #7       3.638    0.049    0.390   -0.342    1.819  4.193  0.068 
 C7 #13     C4 #10      2.914    2.595    4.017   -1.422   -0.982  4.193  0.068 
 C8 #14     C2 #8       4.289   -0.062    0.037   -0.099   -5.000  4.095  0.067 
 C8 #14     C3 #9       3.768   -0.040    0.190   -0.230   -3.559  4.095  0.067 
 C8 #14     C4 #10      3.710    0.009    0.310   -0.301    1.347  4.193  0.068 
 C9 #15     C3 #9       4.270   -0.063    0.039   -0.102   -4.195  4.095  0.067 
 C9 #15     C5 #11      3.763   -0.013    0.261   -0.275    1.748  4.193  0.068 
 C9 #15     C7 #13      2.789    4.046    5.925   -1.878   -1.134  4.193  0.068 
 C10 #16    N6 #6       4.247   -0.060    0.032   -0.092    6.677  4.015  0.066 
 C10 #16    C3 #9       3.777   -0.042    0.184   -0.227   -3.551  4.095  0.067 
 C10 #16    C5 #11      4.272   -0.067    0.053   -0.120    2.056  4.193  0.068 
 C10 #16    C6 #12      2.809    3.772    5.567   -1.794   -0.371  4.193  0.068 
 C11 #17    N6 #6       2.854    1.986    3.191   -1.206    7.411  4.015  0.066 
 C11 #17    C1 #7       4.212   -0.068    0.064   -0.132   -3.652  4.193  0.068 
 C11 #17    C2 #8       3.876   -0.058    0.134   -0.191   -4.144  4.095  0.067 
 C11 #17    C4 #10      4.314   -0.066    0.047   -0.113    1.548  4.193  0.068 
 C11 #17    C5 #11      3.782   -0.020    0.246   -0.266    1.739  4.193  0.068 
 C11 #17    C8 #14      2.791    4.015    5.883   -1.869    1.973  4.193  0.068 
 H4 #18     N5 #5       2.616    0.486    0.887   -0.402   -9.135  3.489  0.031 
 H4 #18     C3 #9       3.550   -0.027    0.037   -0.064    3.775  3.633  0.027 
 H4 #18     C6 #12      3.451   -0.011    0.080   -0.091    0.303  3.793  0.025 
 H4 #18     C7 #13      3.998   -0.022    0.012   -0.035    1.061  3.793  0.025 
 H5 #19     C2 #8       3.441   -0.024    0.054   -0.078    4.661  3.633  0.027 
 H5 #19     C7 #13      3.457   -0.012    0.078   -0.090    0.918  3.793  0.025 
 H5 #19     C8 #14      2.677    0.795    1.262   -0.467   -2.055  3.793  0.025 
 H5 #19     H4 #18      2.445    0.074    0.227   -0.152    2.246  2.970  0.022 
 H8 #20     C4 #10      4.037   -0.022    0.011   -0.033   -1.653  3.793  0.025 
 H8 #20     C5 #11      2.703    0.714    1.153   -0.439   -2.421  3.793  0.025 
 H8 #20     C7 #13      3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H8 #20     C10 #16     3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H8 #20     C11 #17     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H8 #20     H5 #19      2.444    0.075    0.228   -0.153    2.996  2.970  0.022 
 H9 #21     C6 #12      3.414   -0.006    0.091   -0.098    0.306  3.793  0.025 
 H9 #21     C7 #13      3.877   -0.024    0.019   -0.043    1.094  3.793  0.025 
 H9 #21     C11 #17     3.399   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H9 #21     H8 #20      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H10 #22    C6 #12      3.897   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H10 #22    C7 #13      3.407   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H10 #22    C8 #14      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #22    H9 #21      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H11 #23    N6 #6       2.547    0.682    1.160   -0.477  -11.049  3.489  0.031 
 H11 #23    C1 #7       3.862   -0.024    0.020   -0.044    3.979  3.793  0.025 
 H11 #23    C3 #9       2.725    0.427    0.781   -0.353    4.898  3.633  0.027 
 H11 #23    C6 #12      3.423   -0.008    0.088   -0.096    0.305  3.793  0.025 
 H11 #23    C8 #14      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H11 #23    C9 #15      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H11 #23    H10 #22     2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COGYAY

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N1 #2        65    N2 #3        39    N3 #4        65
 C4 #5        64    C5 #6        64    C6 #7        37    C7 #8        37
 C8 #9        37    C9 #10       37    C10 #11      37    C11 #12      37
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N1 #2       N5A    N2 #3       NPYL   N3 #4       N5A 
 C4 #5       C5B    C5 #6       C5B    C6 #7       CB     C7 #8       CB  
 C8 #9       CB     C9 #10      CB     C10 #11     CB     C11 #12     CB  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.123    N1 #2     -0.707    N2 #3      0.859    N3 #4     -0.707
 C4 #5      0.412    C5 #6      0.139    C6 #7     -0.023    C7 #8     -0.150
 C8 #9     -0.150    C9 #10    -0.150    C10 #11   -0.150    C11 #12   -0.150
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.56560
 
 Bond Stretching          2.41900
 Angle Bending            2.48668
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.26562
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       35.07531
     vdW Attraction     -16.61749
     Net vdW             18.45782
 Electrostatic           15.93648
 
     RMS gradient =  2.29E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #5         12   64     0      1.687    1.699   -0.012     0.038     3.649
 N1 #2      N2 #3         65   39     0      1.366    1.339    0.027     0.277     5.513
 N1 #2      C5 #6         65   64     0      1.336    1.335    0.001     0.000     8.258
 N2 #3      N3 #4         39   65     0      1.362    1.339    0.023     0.193     5.513
 N2 #3      C6 #7         39   37     1      1.419    1.388    0.031     0.376     5.650
 N3 #4      C4 #5         65   64     0      1.331    1.335   -0.004     0.007     8.258
 C4 #5      C5 #6         64   64     0      1.395    1.418   -0.023     0.167     4.313
 C5 #6      H1 #13        64    5     0      1.080    1.080    0.000     0.000     5.506
 C6 #7      C7 #8         37   37     0      1.403    1.374    0.029     0.309     5.573
 C6 #7      C11 #12       37   37     0      1.402    1.374    0.028     0.306     5.573
 C7 #8      C8 #9         37   37     0      1.396    1.374    0.022     0.193     5.573
 C7 #8      H2 #14        37    5     0      1.088    1.084    0.004     0.007     5.306
 C8 #9      C9 #10        37   37     0      1.395    1.374    0.021     0.166     5.573
 C8 #9      H3 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #10     C10 #11       37   37     0      1.395    1.374    0.021     0.167     5.573
 C9 #10     H4 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #11    C11 #12       37   37     0      1.396    1.374    0.022     0.193     5.573
 C10 #11    H5 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #12    H6 #18        37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     2.4190


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C5    39   65   64    0     102.003    101.550      0.453      0.008      1.738
 N1   N2 #3      N3    65   39   65    0     115.873    116.898     -1.025      0.034      1.462
 N1   N2 #3      C6    65   39   37    1     122.054    121.090      0.964      0.022      1.080
 N3   N2 #3      C6    65   39   37    1     122.074    121.090      0.984      0.023      1.080
 N2   N3 #4      C4    39   65   64    0     101.934    101.550      0.384      0.006      1.738
 CL1  C4 #5      N3    12   64   65    0     122.149    120.198      1.951      0.084      1.020
 CL1  C4 #5      C5    12   64   64    0     127.444    124.058      3.386      0.213      0.869
 N3   C4 #5      C5    65   64   64    0     110.408    113.570     -3.162      0.205      0.916
 N1   C5 #6      C4    65   64   64    0     109.782    113.570     -3.788      0.296      0.916
 N1   C5 #6      H1    65   64    5    0     120.312    118.412      1.900      0.052      0.664
 C4   C5 #6      H1    64   64    5    0     129.905    127.405      2.500      0.074      0.546
 N2   C6 #7      C7    39   37   37    1     120.096    114.622      5.474      0.681      1.078
 N2   C6 #7      C11   39   37   37    1     120.106    114.622      5.484      0.684      1.078
 C7   C6 #7      C11   37   37   37    0     119.798    119.977     -0.179      0.000      0.669
 C6   C7 #8      C8    37   37   37    0     119.909    119.977     -0.068      0.000      0.669
 C6   C7 #8      H2    37   37    5    0     121.163    120.571      0.592      0.004      0.563
 C8   C7 #8      H2    37   37    5    0     118.928    120.571     -1.643      0.034      0.563
 C7   C8 #9      C9    37   37   37    0     120.125    119.977      0.148      0.000      0.669
 C7   C8 #9      H3    37   37    5    0     119.905    120.571     -0.666      0.006      0.563
 C9   C8 #9      H3    37   37    5    0     119.970    120.571     -0.601      0.004      0.563
 C8   C9 #10     C10   37   37   37    0     120.133    119.977      0.156      0.000      0.669
 C8   C9 #10     H4    37   37    5    0     119.930    120.571     -0.641      0.005      0.563
 C10  C9 #10     H4    37   37    5    0     119.936    120.571     -0.635      0.005      0.563
 C9   C10 #11    C11   37   37   37    0     120.119    119.977      0.142      0.000      0.669
 C9   C10 #11    H5    37   37    5    0     119.967    120.571     -0.604      0.005      0.563
 C11  C10 #11    H5    37   37    5    0     119.913    120.571     -0.658      0.005      0.563
 C6   C11 #12    C10   37   37   37    0     119.916    119.977     -0.061      0.000      0.669
 C6   C11 #12    H6    37   37    5    0     121.142    120.571      0.571      0.004      0.563
 C10  C11 #12    H6    37   37    5    0     118.942    120.571     -1.629      0.033      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.4867


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C5    39   65   64    0     102.003      0.453      0.027      0.016      0.528
 C5   N1 #2      N2    64   65   39    0     102.003      0.453      0.001      0.000      0.644
 N1   N2 #3      N3    65   39   65    0     115.873     -1.025      0.027     -0.049      0.706
 N3   N2 #3      N1    65   39   65    0     115.873     -1.025      0.023     -0.041      0.706
 N1   N2 #3      C6    65   39   37    1     122.054      0.964      0.027      0.020      0.300
 C6   N2 #3      N1    37   39   65    1     122.054      0.964      0.031      0.023      0.300
 N3   N2 #3      C6    65   39   37    1     122.074      0.984      0.023      0.017      0.300
 C6   N2 #3      N3    37   39   65    1     122.074      0.984      0.031      0.023      0.300
 N2   N3 #4      C4    39   65   64    0     101.934      0.384      0.023      0.011      0.528
 C4   N3 #4      N2    64   65   39    0     101.934      0.384     -0.004     -0.002      0.644
 CL1  C4 #5      N3    12   64   65    0     122.149      1.951     -0.012     -0.029      0.500
 N3   C4 #5      CL1   65   64   12    0     122.149      1.951     -0.004     -0.005      0.300
 CL1  C4 #5      C5    12   64   64    0     127.444      3.386     -0.012     -0.050      0.500
 C5   C4 #5      CL1   64   64   12    0     127.444      3.386     -0.023     -0.058      0.300
 N3   C4 #5      C5    65   64   64    0     110.408     -3.162     -0.004      0.011      0.403
 C5   C4 #5      N3    64   64   65    0     110.408     -3.162     -0.023      0.014      0.079
 N1   C5 #6      C4    65   64   64    0     109.782     -3.788      0.001     -0.002      0.403
 C4   C5 #6      N1    64   64   65    0     109.782     -3.788     -0.023      0.017      0.079
 N1   C5 #6      H1    65   64    5    0     120.312      1.900      0.001      0.001      0.436
 H1   C5 #6      N1     5   64   65    0     120.312      1.900      0.000      0.000      0.051
 C4   C5 #6      H1    64   64    5    0     129.905      2.500     -0.023     -0.053      0.369
 H1   C5 #6      C4     5   64   64    0     129.905      2.500      0.000      0.000      0.085
 N2   C6 #7      C7    39   37   37    2     120.096      5.474      0.031      0.129      0.300
 C7   C6 #7      N2    37   37   39    2     120.096      5.474      0.029      0.118      0.300
 N2   C6 #7      C11   39   37   37    2     120.106      5.484      0.031      0.130      0.300
 C11  C6 #7      N2    37   37   39    2     120.106      5.484      0.028      0.118      0.300
 C7   C6 #7      C11   37   37   37    0     119.798     -0.179      0.029      0.005     -0.411
 C11  C6 #7      C7    37   37   37    0     119.798     -0.179      0.028      0.005     -0.411
 C6   C7 #8      C8    37   37   37    0     119.909     -0.068      0.029      0.002     -0.411
 C8   C7 #8      C6    37   37   37    0     119.909     -0.068      0.022      0.002     -0.411
 C6   C7 #8      H2    37   37    5    0     121.163      0.592      0.029      0.011      0.250
 H2   C7 #8      C6     5   37   37    0     121.163      0.592      0.004      0.002      0.279
 C8   C7 #8      H2    37   37    5    0     118.928     -1.643      0.022     -0.023      0.250
 H2   C7 #8      C8     5   37   37    0     118.928     -1.643      0.004     -0.005      0.279
 C7   C8 #9      C9    37   37   37    0     120.125      0.148      0.022     -0.003     -0.411
 C9   C8 #9      C7    37   37   37    0     120.125      0.148      0.021     -0.003     -0.411
 C7   C8 #9      H3    37   37    5    0     119.905     -0.666      0.022     -0.009      0.250
 H3   C8 #9      C7     5   37   37    0     119.905     -0.666      0.003     -0.002      0.279
 C9   C8 #9      H3    37   37    5    0     119.970     -0.601      0.021     -0.008      0.250
 H3   C8 #9      C9     5   37   37    0     119.970     -0.601      0.003     -0.001      0.279
 C8   C9 #10     C10   37   37   37    0     120.133      0.156      0.021     -0.003     -0.411
 C10  C9 #10     C8    37   37   37    0     120.133      0.156      0.021     -0.003     -0.411
 C8   C9 #10     H4    37   37    5    0     119.930     -0.641      0.021     -0.008      0.250
 H4   C9 #10     C8     5   37   37    0     119.930     -0.641      0.003     -0.001      0.279
 C10  C9 #10     H4    37   37    5    0     119.936     -0.635      0.021     -0.008      0.250
 H4   C9 #10     C10    5   37   37    0     119.936     -0.635      0.003     -0.001      0.279
 C9   C10 #11    C11   37   37   37    0     120.119      0.142      0.021     -0.003     -0.411
 C11  C10 #11    C9    37   37   37    0     120.119      0.142      0.022     -0.003     -0.411
 C9   C10 #11    H5    37   37    5    0     119.967     -0.604      0.021     -0.008      0.250
 H5   C10 #11    C9     5   37   37    0     119.967     -0.604      0.003     -0.001      0.279
 C11  C10 #11    H5    37   37    5    0     119.913     -0.658      0.022     -0.009      0.250
 H5   C10 #11    C11    5   37   37    0     119.913     -0.658      0.003     -0.002      0.279
 C6   C11 #12    C10   37   37   37    0     119.916     -0.061      0.028      0.002     -0.411
 C10  C11 #12    C6    37   37   37    0     119.916     -0.061      0.022      0.001     -0.411
 C6   C11 #12    H6    37   37    5    0     121.142      0.571      0.028      0.010      0.250
 H6   C11 #12    C6     5   37   37    0     121.142      0.571      0.004      0.002      0.279
 C10  C11 #12    H6    37   37    5    0     118.942     -1.629      0.022     -0.023      0.250
 H6   C11 #12    C10    5   37   37    0     118.942     -1.629      0.004     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2656


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   N3   C6 #7         65 39 65 37         0.000       0.000      0.020
 N1   N2   C6   N3 #4         65 39 37 65         0.000       0.000      0.020
 N3   N2   C6   N1 #2         65 39 37 65         0.000       0.000      0.020
 CL1  C4   N3   C5 #6         12 64 65 64         0.000       0.000      0.040
 CL1  C4   C5   N3 #4         12 64 64 65         0.000       0.000      0.040
 N3   C4   C5   CL1 #1        65 64 64 12         0.000       0.000      0.040
 N1   C5   C4   H1 #13        65 64 64  5         0.000       0.000      0.052
 N1   C5   H1   C4 #5         65 64  5 64         0.000       0.000      0.052
 C4   C5   H1   N1 #2         64 64  5 65         0.000       0.000      0.052
 N2   C6   C7   C11 #12       39 37 37 37         0.000       0.000      0.035
 N2   C6   C11  C7 #8         39 37 37 37         0.000       0.000      0.035
 C7   C6   C11  N2 #3         37 37 37 39         0.000       0.000      0.035
 C6   C7   C8   H2 #14        37 37 37  5         0.000       0.000      0.015
 C6   C7   H2   C8 #9         37 37  5 37         0.000       0.000      0.015
 C8   C7   H2   C6 #7         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H3 #15        37 37 37  5         0.000       0.000      0.015
 C7   C8   H3   C9 #10        37 37  5 37         0.000       0.000      0.015
 C9   C8   H3   C7 #8         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H4 #16        37 37 37  5         0.000       0.000      0.015
 C8   C9   H4   C10 #11       37 37  5 37         0.000       0.000      0.015
 C10  C9   H4   C8 #9         37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H5 #17        37 37 37  5         0.000       0.000      0.015
 C9   C10  H5   C11 #12       37 37  5 37         0.000       0.000      0.015
 C11  C10  H5   C9 #10        37 37  5 37         0.000       0.000      0.015
 C6   C11  C10  H6 #18        37 37 37  5         0.000       0.000      0.015
 C6   C11  H6   C10 #11       37 37  5 37         0.000       0.000      0.015
 C10  C11  H6   C6 #7         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #5      N3 #4      N2       12  64  65  39     0    -180.000     0.000   0.000   7.000   0.000
 CL1  C4 #5      C5 #6      N1       12  64  64  65     0    -179.999     0.000   0.000   7.000   0.000
 CL1  C4 #5      C5 #6      H1       12  64  64   5     0       0.003     0.000   0.000   7.000   0.000
 N1   N2 #3      N3 #4      C4       65  39  65  64     0      -0.002     0.000   0.000   4.000   0.000
 N1   N2 #3      C6 #7      C7       65  39  37  37     1     179.999     0.000   0.000   6.000   0.000
 N1   N2 #3      C6 #7      C11      65  39  37  37     1       0.005     0.000   0.000   6.000   0.000
 N1   C5 #6      C4 #5      N3       65  64  64  65     0       0.001     0.000   0.000   7.000   0.000
 N2   N1 #2      C5 #6      C4       39  65  64  64     0      -0.002     0.000   0.000   7.000   0.000
 N2   N1 #2      C5 #6      H1       39  65  64   5     0     179.997     0.000   0.000   7.000   0.000
 N2   N3 #4      C4 #5      C5       39  65  64  64     0       0.001     0.000   0.000   7.000   0.000
 N2   C6 #7      C7 #8      C8       39  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 N2   C6 #7      C7 #8      H2       39  37  37   5     0       0.004     0.000   0.000   7.000   0.000
 N2   C6 #7      C11 #12    C10      39  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N2   C6 #7      C11 #12    H6       39  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 N3   N2 #3      N1 #2      C5       65  39  65  64     0       0.002     0.000   0.000   4.000   0.000
 N3   N2 #3      C6 #7      C7       65  39  37  37     1      -0.004     0.000   0.000   6.000   0.000
 N3   N2 #3      C6 #7      C11      65  39  37  37     1    -179.998     0.000   0.000   6.000   0.000
 N3   C4 #5      C5 #6      H1       65  64  64   5     0    -179.997     0.000   0.000   7.000   0.000
 C4   N3 #4      N2 #3      C6       64  65  39  37     0    -179.998     0.000   0.000   4.000   0.000
 C5   N1 #2      N2 #3      C6       64  65  39  37     0     179.998     0.000   0.000   4.000   0.000
 C6   C7 #8      C8 #9      C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #8      C8 #9      H3       37  37  37   5     0    -179.995     0.000   0.000   7.000   0.000
 C6   C11 #12    C10 #11    C9       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C6   C11 #12    C10 #11    H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #7      C11 #12    C10      37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C7   C6 #7      C11 #12    H6       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   C8 #9      C9 #10     C10      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C7   C8 #9      C9 #10     H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #8      C6 #7      C11      37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C8   C9 #10     C10 #11    C11      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C9 #10     C10 #11    H5       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C9   C8 #9      C7 #8      H2       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C9   C10 #11    C11 #12    H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C9 #10     C8 #9      H3       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C11  C6 #7      C7 #8      H2       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C11  C10 #11    C9 #10     H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 H2   C7 #8      C8 #9      H3        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H3   C8 #9      C9 #10     H4        5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H4   C9 #10     C10 #11    H5        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H5   C10 #11    C11 #12    H6        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    34.394    18.458    35.075   -16.617    15.936     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #2      CL1 #1      3.872   -0.135    0.207   -0.342    5.520  3.995  0.139 
 N2 #3      CL1 #1      3.732   -0.092    0.379   -0.471   -6.958  4.038  0.141 
 C6 #7      CL1 #1      5.033   -0.065    0.011   -0.076    0.185  4.142  0.136 
 C6 #7      C4 #5       3.463    0.219    0.689   -0.470   -0.671  4.193  0.068 
 C6 #7      C5 #6       3.470    0.209    0.673   -0.464   -0.226  4.193  0.068 
 C7 #8      N1 #2       3.706   -0.035    0.210   -0.244    7.030  4.055  0.068 
 C7 #8      N3 #4       2.846    2.331    3.666   -1.335    9.117  4.055  0.068 
 C7 #8      C4 #5       4.128   -0.067    0.083   -0.150   -4.909  4.193  0.068 
 C7 #8      C5 #6       4.527   -0.057    0.025   -0.082   -1.511  4.193  0.068 
 C8 #9      N2 #3       3.721   -0.029    0.228   -0.257   -8.510  4.095  0.069 
 C8 #9      N3 #4       4.242   -0.063    0.038   -0.101    8.202  4.055  0.068 
 C9 #10     N2 #3       4.215   -0.067    0.047   -0.114  -10.032  4.095  0.069 
 C9 #10     C6 #7       2.796    3.946    5.794   -1.848    0.302  4.193  0.068 
 C10 #11    N1 #2       4.245   -0.063    0.038   -0.101    8.198  4.055  0.068 
 C10 #11    N2 #3       3.721   -0.029    0.228   -0.257   -8.510  4.095  0.069 
 C10 #11    C7 #8       2.796    3.945    5.793   -1.847    1.969  4.193  0.068 
 C11 #12    N1 #2       2.848    2.312    3.641   -1.329    9.110  4.055  0.068 
 C11 #12    N3 #4       3.702   -0.033    0.213   -0.246    7.038  4.055  0.068 
 C11 #12    C4 #5       4.519   -0.057    0.026   -0.083   -4.490  4.193  0.068 
 C11 #12    C5 #6       4.134   -0.068    0.081   -0.149   -1.652  4.193  0.068 
 C11 #12    C8 #9       2.796    3.947    5.795   -1.848    1.969  4.193  0.068 
 H1 #13     CL1 #1      3.156    0.082    0.385   -0.303   -1.433  3.713  0.053 
 H1 #13     N2 #3       3.136    0.026    0.174   -0.148   10.072  3.633  0.028 
 H1 #13     N3 #4       3.291   -0.019    0.081   -0.100   -7.904  3.563  0.030 
 H2 #14     N2 #3       2.694    0.512    0.906   -0.393   11.695  3.633  0.028 
 H2 #14     N3 #4       2.534    0.882    1.420   -0.537  -13.625  3.563  0.030 
 H2 #14     C4 #5       3.864   -0.024    0.019   -0.044    5.241  3.793  0.025 
 H2 #14     C9 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #14     C10 #11     3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #14     C11 #12     3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H3 #15     C6 #7       3.408   -0.006    0.093   -0.099   -0.248  3.793  0.025 
 H3 #15     C10 #11     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #15     C11 #12     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H3 #15     H2 #14      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 H4 #16     C6 #7       3.883   -0.024    0.018   -0.042   -0.291  3.793  0.025 
 H4 #16     C7 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #16     C11 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #16     H3 #15      2.480    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #17     C6 #7       3.408   -0.005    0.093   -0.099   -0.248  3.793  0.025 
 H5 #17     C7 #8       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H5 #17     C8 #9       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #17     H4 #16      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H6 #18     N1 #2       2.534    0.882    1.419   -0.537  -13.624  3.563  0.030 
 H6 #18     N2 #3       2.694    0.513    0.906   -0.393   11.696  3.633  0.028 
 H6 #18     C5 #6       3.868   -0.024    0.019   -0.043    1.765  3.793  0.025 
 H6 #18     C7 #8       3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H6 #18     C8 #9       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H6 #18     C9 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #18     H5 #17      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COHKOZ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    O9 #2         6    N2 #3        65    N4 #4        66
 N7 #5        42    N11 #6        9    C3 #7        64    C5 #8        63
 C6 #9         4    C8 #10        3    C10 #11       1    H11 #12      27
 H101 #13      5    H102 #14      5    H103 #15      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   O9 #2       OC=N   N2 #3       N5A    N4 #4       N5B 
 N7 #5       NSP    N11 #6      N=C    C3 #7       C5B    C5 #8       C5A 
 C6 #9       CSP    C8 #10      C=N    C10 #11     CR     H11 #12     HN=C
 H101 #13    HC     H102 #14    HC     H103 #15    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.181    O9 #2     -0.430    N2 #3     -0.510    N4 #4     -0.565
 N7 #5     -0.557    N11 #6    -0.850    C3 #7      0.535    C5 #8      0.293
 C6 #9      0.538    C8 #10     0.685    C10 #11    0.280    H11 #12    0.400
 H101 #13   0.000    H102 #14   0.000    H103 #15   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O9 #2      0.000    N2 #3      0.000    N4 #4      0.000
 N7 #5      0.000    N11 #6     0.000    C3 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C8 #10     0.000    C10 #11    0.000    H11 #12    0.000
 H101 #13   0.000    H102 #14   0.000    H103 #15   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     58.62058
 
 Bond Stretching          0.60877
 Angle Bending            4.14858
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.27543
 Bond Torsion
     Rotatable Bonds      0.84198
     Ring Bonds           0.00000
     Total Torsion        0.84198
 Nonbonded
     vdW Repulsion       17.47884
     vdW Attraction      -9.87154
     Net vdW              7.60729
 Electrostatic           45.13852
 
     RMS gradient =  2.67E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N2 #3         44   65     0      1.674    1.684   -0.010     0.026     3.374
 S1 #1      C5 #8         44   63     0      1.711    1.717   -0.006     0.009     3.589
 O9 #2      C8 #10         6    3     0      1.358    1.355    0.003     0.004     5.801
 O9 #2      C10 #11        6    1     0      1.432    1.418    0.014     0.069     5.047
 N2 #3      C3 #7         65   64     0      1.336    1.335    0.001     0.000     8.258
 N4 #4      C3 #7         66   64     0      1.393    1.369    0.024     0.173     4.456
 N4 #4      C5 #8         66   63     0      1.322    1.313    0.009     0.050     8.326
 N7 #5      C6 #9         42    4     0      1.163    1.160    0.003     0.011    16.582
 N11 #6     C8 #10         9    3     0      1.293    1.290    0.003     0.006    10.077
 N11 #6     H11 #12        9   27     0      1.031    1.026    0.005     0.011     6.230
 C3 #7      C6 #9         64    4     1      1.437    1.422    0.015     0.089     5.492
 C5 #8      C8 #10        63    3     1      1.444    1.423    0.021     0.160     5.468
 C10 #11    H101 #13       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #11    H102 #14       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #11    H103 #15       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.6088


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      C5    65   44   63    0      93.505     94.137     -0.632      0.020      2.261
 C8   O9 #2      C10    3    6    1    0     115.880    108.055      7.825      1.171      0.923
 S1   N2 #3      C3    44   65   64    0     106.071    103.829      2.242      0.155      1.430
 C3   N4 #4      C5    64   66   63    0     107.488    103.779      3.709      0.354      1.206
 C8   N11 #6     H11    3    9   27    0     108.039    108.779     -0.740      0.010      0.818
 N2   C3 #7      N4    65   64   66    0     120.267    115.369      4.898      0.536      1.055
 N2   C3 #7      C6    65   64    4    1     119.538    117.401      2.137      0.102      1.036
 N4   C3 #7      C6    66   64    4    1     120.195    118.254      1.941      0.082      1.010
 S1   C5 #8      N4    44   63   66    0     112.668    114.516     -1.848      0.065      0.854
 S1   C5 #8      C8    44   63    3    1     124.168    120.481      3.687      0.271      0.935
 N4   C5 #8      C8    66   63    3    1     123.164    123.049      0.115      0.000      0.950
 N7   C6 #9      C3    42    4   64    1     179.408    180.000     -0.592      0.004      0.473
 O9   C8 #10     N11    6    3    9    0     122.652    119.478      3.174      0.275      1.275
 O9   C8 #10     C5     6    3   63    1     113.874    109.082      4.792      0.651      1.339
 N11  C8 #10     C5     9    3   63    1     123.474    120.054      3.420      0.251      1.004
 O9   C10 #11    H101   6    1    5    0     107.859    108.577     -0.718      0.009      0.781
 O9   C10 #11    H102   6    1    5    0     110.534    108.577      1.957      0.065      0.781
 O9   C10 #11    H103   6    1    5    0     110.535    108.577      1.958      0.065      0.781
 H101 C10 #11    H102   5    1    5    0     108.360    108.836     -0.476      0.003      0.516
 H101 C10 #11    H103   5    1    5    0     108.364    108.836     -0.472      0.003      0.516
 H102 C10 #11    H103   5    1    5    0     111.081    108.836      2.245      0.056      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.1486


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      C5    65   44   63    0      93.505     -0.632     -0.010      0.016      0.978
 C5   S1 #1      N2    63   44   65    0      93.505     -0.632     -0.006      0.008      0.857
 C8   O9 #2      C10    3    6    1    0     115.880      7.825      0.003      0.015      0.252
 C10  O9 #2      C8     1    6    3    0     115.880      7.825      0.014     -0.042     -0.153
 S1   N2 #3      C3    44   65   64    0     106.071      2.242     -0.010     -0.047      0.816
 C3   N2 #3      S1    64   65   44    0     106.071      2.242      0.001      0.002      0.543
 C3   N4 #4      C5    64   66   63    0     107.488      3.709      0.024     -0.038     -0.173
 C5   N4 #4      C3    63   66   64    0     107.488      3.709      0.009      0.018      0.213
 C8   N11 #6     H11    3    9   27    0     108.039     -0.740      0.003     -0.002      0.464
 H11  N11 #6     C8    27    9    3    0     108.039     -0.740      0.005     -0.002      0.222
 N2   C3 #7      N4    65   64   66    0     120.267      4.898      0.001      0.003      0.406
 N4   C3 #7      N2    66   64   65    0     120.267      4.898      0.024      0.019      0.066
 N2   C3 #7      C6    65   64    4    1     119.538      2.137      0.001      0.001      0.300
 C6   C3 #7      N2     4   64   65    1     119.538      2.137      0.015      0.025      0.300
 N4   C3 #7      C6    66   64    4    1     120.195      1.941      0.024      0.035      0.300
 C6   C3 #7      N4     4   64   66    1     120.195      1.941      0.015      0.022      0.300
 S1   C5 #8      N4    44   63   66    0     112.668     -1.848     -0.006      0.015      0.542
 N4   C5 #8      S1    66   63   44    0     112.668     -1.848      0.009     -0.016      0.365
 S1   C5 #8      C8    44   63    3    1     124.168      3.687     -0.006     -0.028      0.500
 C8   C5 #8      S1     3   63   44    1     124.168      3.687      0.021      0.057      0.300
 N4   C5 #8      C8    66   63    3    1     123.164      0.115      0.009      0.001      0.300
 C8   C5 #8      N4     3   63   66    1     123.164      0.115      0.021      0.002      0.300
 O9   C8 #10     N11    6    3    9    0     122.652      3.174      0.003      0.007      0.300
 N11  C8 #10     O9     9    3    6    0     122.652      3.174      0.003      0.007      0.300
 O9   C8 #10     C5     6    3   63    2     113.874      4.792      0.003      0.011      0.300
 C5   C8 #10     O9    63    3    6    2     113.874      4.792      0.021      0.074      0.300
 N11  C8 #10     C5     9    3   63    2     123.474      3.420      0.003      0.007      0.300
 C5   C8 #10     N11   63    3    9    2     123.474      3.420      0.021      0.053      0.300
 O9   C10 #11    H101   6    1    5    0     107.859     -0.718      0.014     -0.011      0.436
 H101 C10 #11    O9     5    1    6    0     107.859     -0.718      0.001      0.000      0.013
 O9   C10 #11    H102   6    1    5    0     110.534      1.957      0.014      0.030      0.436
 H102 C10 #11    O9     5    1    6    0     110.534      1.957      0.001      0.000      0.013
 O9   C10 #11    H103   6    1    5    0     110.535      1.958      0.014      0.030      0.436
 H103 C10 #11    O9     5    1    6    0     110.535      1.958      0.001      0.000      0.013
 H101 C10 #11    H102   5    1    5    0     108.360     -0.476      0.001      0.000      0.115
 H102 C10 #11    H101   5    1    5    0     108.360     -0.476      0.001      0.000      0.115
 H101 C10 #11    H103   5    1    5    0     108.364     -0.472      0.001      0.000      0.115
 H103 C10 #11    H101   5    1    5    0     108.364     -0.472      0.001      0.000      0.115
 H102 C10 #11    H103   5    1    5    0     111.081      2.245      0.001      0.001      0.115
 H103 C10 #11    H102   5    1    5    0     111.081      2.245      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2754


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C3   N4   C6 #9         65 64 66  4         0.000       0.000      0.040
 N2   C3   C6   N4 #4         65 64  4 66         0.000       0.000      0.040
 N4   C3   C6   N2 #3         66 64  4 65         0.000       0.000      0.040
 S1   C5   N4   C8 #10        44 63 66  3         0.000       0.000      0.050
 S1   C5   C8   N4 #4         44 63  3 66         0.000       0.000      0.050
 N4   C5   C8   S1 #1         66 63  3 44         0.000       0.000      0.050
 O9   C8   N11  C5 #8          6  3  9 63         0.000       0.000      0.130
 O9   C8   C5   N11 #6         6  3 63  9         0.000       0.000      0.130
 N11  C8   C5   O9 #2          9  3 63  6         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N2 #3      C3 #7      N4       44  65  64  66     0      -0.001     0.000   0.000   7.000   0.000
 S1   N2 #3      C3 #7      C6       44  65  64   4     0    -179.998     0.000   0.000   7.000   0.000
 S1   C5 #8      N4 #4      C3       44  63  66  64     0       0.003     0.000   0.000   7.000   0.000
 S1   C5 #8      C8 #10     O9       44  63   3   6     1      -0.003     0.000   0.000   2.500   0.000
 S1   C5 #8      C8 #10     N11      44  63   3   9     1     180.000     0.000   0.000   2.500   0.000
 O9   C8 #10     N11 #6     H11       6   3   9  27     0     180.000     0.000   0.000  16.000   0.000
 O9   C8 #10     C5 #8      N4        6   3  63  66     1    -179.996     0.000   0.000   2.500   0.000
 N2   S1 #1      C5 #8      N4       65  44  63  66     0      -0.004     0.000   0.000   7.000   0.000
 N2   S1 #1      C5 #8      C8       65  44  63   3     0    -179.997     0.000   0.000   7.000   0.000
 N2   C3 #7      N4 #4      C5       65  64  66  63     0      -0.001     0.000   0.000   7.000   0.000
 N4   C5 #8      C8 #10     N11      66  63   3   9     1       0.007     0.000   0.000   2.500   0.000
 N11  C8 #10     O9 #2      C10       9   3   6   1     0       0.000     0.000   0.000   5.500   0.000
 C3   N2 #3      S1 #1      C5       64  65  44  63     0       0.003     0.000   0.000   7.000   0.000
 C3   N4 #4      C5 #8      C8       64  66  63   3     0     179.997     0.000   0.000   7.000   0.000
 C5   N4 #4      C3 #7      C6       63  66  64   4     0     179.996     0.000   0.000   7.000   0.000
 C5   C8 #10     O9 #2      C10      63   3   6   1     2    -179.997     0.000   0.000   5.500   0.000
 C5   C8 #10     N11 #6     H11      63   3   9  27     0      -0.004     0.000   0.000  16.000   0.000
 C8   O9 #2      C10 #11    H101      3   6   1   5     0    -179.998     0.000   0.572   0.000  -0.304
 C8   O9 #2      C10 #11    H102      3   6   1   5     0     -61.700     0.421   0.572   0.000  -0.304
 C8   O9 #2      C10 #11    H103      3   6   1   5     0      61.699     0.421   0.572   0.000  -0.304

   TOTAL TORSION STRAIN ENERGY =     0.8420


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    53.588     7.607    17.479    -9.872    45.139     0.842

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O9 #2      S1 #1       2.959    2.578    4.373   -1.794   -6.431  4.057  0.117 
 N4 #4      O9 #2       3.591   -0.074    0.074   -0.148   16.627  3.590  0.074 
 N7 #5      S1 #1       4.949   -0.070    0.013   -0.083   -6.687  4.162  0.130 
 N7 #5      N2 #3       3.464   -0.002    0.305   -0.307   20.119  3.890  0.072 
 N7 #5      N4 #4       3.509   -0.052    0.172   -0.223   22.037  3.767  0.070 
 N11 #6     S1 #1       3.993   -0.121    0.192   -0.313   -9.463  4.127  0.126 
 N11 #6     N4 #4       2.880    0.685    1.421   -0.736   40.842  3.709  0.071 
 C3 #7      O9 #2       4.512   -0.041    0.011   -0.051  -16.747  3.936  0.063 
 C3 #7      N11 #6      4.235   -0.060    0.033   -0.094  -35.239  4.015  0.066 
 C5 #8      N7 #5       4.678   -0.043    0.010   -0.053  -11.468  4.055  0.068 
 C6 #9      S1 #1       3.803   -0.006    0.559   -0.565    6.286  4.268  0.133 
 C6 #9      C5 #8       3.547    0.106    0.497   -0.391   10.920  4.174  0.068 
 C8 #10     N2 #3       3.885   -0.069    0.083   -0.152  -22.088  3.938  0.070 
 C8 #10     C3 #7       3.583    0.029    0.349   -0.319   25.122  4.095  0.067 
 C10 #11    S1 #1       4.387   -0.118    0.069   -0.187    3.787  4.180  0.128 
 C10 #11    N11 #6      2.688    2.640    4.089   -1.449  -21.648  3.867  0.069 
 C10 #11    C5 #8       3.660   -0.014    0.254   -0.268    5.509  4.075  0.067 
 H11 #12    N4 #4       2.370   -0.016    0.035   -0.051  -31.029  2.494  0.018 
 H11 #12    C5 #8       2.419    0.936    1.505   -0.569   11.828  3.403  0.031 
 H101 #13   N11 #6      3.764   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H101 #13   C8 #10      3.270   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H102 #14   N11 #6      2.684    0.343    0.685   -0.342    0.000  3.489  0.031 
 H102 #14   C5 #8       4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H102 #14   C8 #10      2.675    0.540    0.938   -0.397    0.000  3.633  0.027 
 H103 #15   N11 #6      2.684    0.343    0.685   -0.342    0.000  3.489  0.031 
 H103 #15   C5 #8       4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H103 #15   C8 #10      2.675    0.540    0.938   -0.397    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COJFIQ

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C2 #2        37    N3 #3        38    C4 #4        78
 C5 #5        78    C6 #6        37    N6 #7        40    N7 #8        81
 C8 #9        80    N9 #10       81    C10 #11       1    C11 #12       1
 H1 #13       36    H7 #14       36    H8 #15        5    H9 #16       36
 H10 #17       5    H11 #18       5    H12 #19       5    H13 #20       5
 H14 #21       5    H15 #22       5    H2 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C2 #2       CB     N3 #3       NPYD   C4 #4       C5  
 C5 #5       C5     C6 #6       CB     N6 #7       NC=N   N7 #8       NIM+
 C8 #9       CIM+   N9 #10      NIM+   C10 #11     CR     C11 #12     CR  
 H1 #13      HPD+   H7 #14      HIM+   H8 #15      HC     H9 #16      HIM+
 H10 #17     HC     H11 #18     HC     H12 #19     HC     H13 #20     HC  
 H14 #21     HC     H15 #22     HC     H2 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C2 #2      0.521    N3 #3     -0.579    C4 #4      0.619
 C5 #5      0.309    C6 #6      0.502    N6 #7     -0.838    N7 #8     -0.700
 C8 #9      0.650    N9 #10    -0.700    C10 #11    0.369    C11 #12    0.369
 H1 #13     0.457    H7 #14     0.450    H8 #15     0.150    H9 #16     0.450
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H2 #23     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N6 #7      0.000    N7 #8      0.500
 C8 #9      0.000    N9 #10     0.500    C10 #11    0.000    C11 #12    0.000
 H1 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     74.97484
 
 Bond Stretching          2.11539
 Angle Bending            8.54196
 Out-of-Plane Bending    -0.38993
 Stretch-Bend            -0.06281
 Bond Torsion
     Rotatable Bonds      8.09827
     Ring Bonds           0.14854
     Total Torsion        8.24680
 Nonbonded
     vdW Repulsion       35.60147
     vdW Attraction     -18.94099
     Net vdW             16.66048
 Electrostatic           39.86296
 
     RMS gradient =  1.94E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         58   37     0      1.343    1.326    0.017     0.146     7.432
 N1 #1      C6 #6         58   37     0      1.352    1.326    0.026     0.341     7.432
 N1 #1      H1 #13        58   36     0      1.021    1.019    0.002     0.002     6.610
 C2 #2      N3 #3         37   38     0      1.351    1.333    0.018     0.122     5.737
 C2 #2      H2 #23        37    5     0      1.089    1.084    0.005     0.008     5.306
 N3 #3      C4 #4         38   78     0      1.366    1.366    0.000     0.000     6.218
 C4 #4      C5 #5         78   78     0      1.391    1.374    0.017     0.109     5.573
 C4 #4      N9 #10        78   81     0      1.361    1.381   -0.020     0.148     5.046
 C5 #5      C6 #6         78   37     0      1.412    1.375    0.037     0.609     6.719
 C5 #5      N7 #8         78   81     0      1.393    1.381    0.012     0.048     5.046
 C6 #6      N6 #7         37   40     0      1.389    1.398   -0.009     0.033     6.168
 N6 #7      C10 #11       40    1     0      1.474    1.446    0.028     0.270     4.922
 N6 #7      C11 #12       40    1     0      1.468    1.446    0.022     0.159     4.922
 N7 #8      C8 #9         81   80     0      1.345    1.335    0.010     0.057     8.237
 N7 #8      H7 #14        81   36     0      1.019    1.016    0.003     0.006     6.980
 C8 #9      N9 #10        80   81     0      1.335    1.335    0.000     0.000     8.237
 C8 #9      H8 #15        80    5     0      1.086    1.076    0.010     0.039     5.633
 N9 #10     H9 #16        81   36     0      1.019    1.016    0.003     0.005     6.980
 C10 #11    H10 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #11    H11 #18        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #11    H12 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #12    H13 #20        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #12    H14 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #12    H15 #22        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.1154


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   58   37    0     124.848    122.710      2.138      0.098      0.996
 C2   N1 #1      H1    37   58   36    0     118.740    118.713      0.027      0.000      0.650
 C6   N1 #1      H1    37   58   36    0     116.343    118.713     -2.370      0.081      0.650
 N1   C2 #2      N3    58   37   38    0     125.109    128.362     -3.253      0.232      0.979
 N1   C2 #2      H2    58   37    5    0     117.257    113.316      3.941      0.231      0.699
 N3   C2 #2      H2    38   37    5    0     117.629    115.588      2.041      0.062      0.693
 C2   N3 #3      C4    37   38   78    0     111.432    114.813     -3.381      0.287      1.118
 N3   C4 #4      C5    38   78   78    0     125.976    130.617     -4.641      0.411      0.844
 N3   C4 #4      N9    38   78   81    0     126.669    123.532      3.137      0.216      1.023
 C5   C4 #4      N9    78   78   81    0     107.355    105.130      2.225      0.139      1.302
 C4   C5 #5      C6    78   78   37    0     119.540    128.249     -8.709      1.416      0.803
 C4   C5 #5      N7    78   78   81    0     104.767    105.130     -0.363      0.004      1.302
 C6   C5 #5      N7    37   78   81    0     135.688    128.714      6.974      0.876      0.864
 N1   C6 #6      C5    58   37   78    0     113.076    110.842      2.234      0.128      1.188
 N1   C6 #6      N6    58   37   40    0     116.819    119.417     -2.598      0.166      1.103
 C5   C6 #6      N6    78   37   40    0     129.974    123.604      6.370      0.791      0.931
 C6   N6 #7      C10   37   40    1    0     114.798    107.349      7.449      0.963      0.835
 C6   N6 #7      C11   37   40    1    0     118.267    107.349     10.918      2.016      0.835
 C10  N6 #7      C11    1   40    1    0     113.324    113.703     -0.379      0.003      1.064
 C5   N7 #8      C8    78   81   80    0     110.373    110.556     -0.183      0.001      0.957
 C5   N7 #8      H7    78   81   36    0     126.986    124.658      2.328      0.068      0.578
 C8   N7 #8      H7    80   81   36    0     122.636    124.787     -2.151      0.059      0.575
 N7   C8 #9      N9    81   80   81    0     106.874    108.609     -1.735      0.080      1.205
 N7   C8 #9      H8    81   80    5    0     126.424    125.682      0.742      0.008      0.651
 N9   C8 #9      H8    81   80    5    0     126.701    125.682      1.019      0.015      0.651
 C4   N9 #10     C8    78   81   80    0     110.629    110.556      0.073      0.000      0.957
 C4   N9 #10     H9    78   81   36    0     124.206    124.658     -0.452      0.003      0.578
 C8   N9 #10     H9    80   81   36    0     125.165    124.787      0.378      0.002      0.575
 N6   C10 #11    H10   40    1    5    0     110.686    109.870      0.816      0.010      0.719
 N6   C10 #11    H11   40    1    5    0     110.263    109.870      0.393      0.002      0.719
 N6   C10 #11    H12   40    1    5    0     111.431    109.870      1.561      0.038      0.719
 H10  C10 #11    H11    5    1    5    0     108.428    108.836     -0.408      0.002      0.516
 H10  C10 #11    H12    5    1    5    0     108.780    108.836     -0.056      0.000      0.516
 H11  C10 #11    H12    5    1    5    0     107.136    108.836     -1.700      0.033      0.516
 N6   C11 #12    H13   40    1    5    0     111.098    109.870      1.228      0.024      0.719
 N6   C11 #12    H14   40    1    5    0     109.918    109.870      0.048      0.000      0.719
 N6   C11 #12    H15   40    1    5    0     111.212    109.870      1.342      0.028      0.719
 H13  C11 #12    H14    5    1    5    0     107.052    108.836     -1.784      0.036      0.516
 H13  C11 #12    H15    5    1    5    0     109.373    108.836      0.537      0.003      0.516
 H14  C11 #12    H15    5    1    5    0     108.051    108.836     -0.785      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.5420


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   58   37    0     124.848      2.138      0.017      0.027      0.300
 C6   N1 #1      C2    37   58   37    0     124.848      2.138      0.026      0.042      0.300
 C2   N1 #1      H1    37   58   36    0     118.740      0.027      0.017      0.000      0.300
 H1   N1 #1      C2    36   58   37    0     118.740      0.027      0.002      0.000      0.100
 C6   N1 #1      H1    37   58   36    0     116.343     -2.370      0.026     -0.046      0.300
 H1   N1 #1      C6    36   58   37    0     116.343     -2.370      0.002     -0.001      0.100
 N1   C2 #2      N3    58   37   38    0     125.109     -3.253      0.017     -0.041      0.300
 N3   C2 #2      N1    38   37   58    0     125.109     -3.253      0.018     -0.043      0.300
 N1   C2 #2      H2    58   37    5    0     117.257      3.941      0.017      0.050      0.300
 H2   C2 #2      N1     5   37   58    0     117.257      3.941      0.005      0.004      0.100
 N3   C2 #2      H2    38   37    5    0     117.629      2.041      0.018      0.035      0.389
 H2   C2 #2      N3     5   37   38    0     117.629      2.041      0.005      0.006      0.267
 C2   N3 #3      C4    37   38   78    0     111.432     -3.381      0.018     -0.045      0.300
 C4   N3 #3      C2    78   38   37    0     111.432     -3.381      0.000      0.000      0.300
 N3   C4 #4      C5    38   78   78    0     125.976     -4.641      0.000     -0.001      0.300
 C5   C4 #4      N3    78   78   38    0     125.976     -4.641      0.017     -0.059      0.300
 N3   C4 #4      N9    38   78   81    0     126.669      3.137      0.000      0.000      0.300
 N9   C4 #4      N3    81   78   38    0     126.669      3.137     -0.020     -0.047      0.300
 C5   C4 #4      N9    78   78   81    0     107.355      2.225      0.017     -0.037     -0.398
 N9   C4 #4      C5    81   78   78    0     107.355      2.225     -0.020     -0.035      0.314
 C4   C5 #5      C6    78   78   37    0     119.540     -8.709      0.017     -0.110      0.300
 C6   C5 #5      C4    37   78   78    0     119.540     -8.709      0.037     -0.242      0.300
 C4   C5 #5      N7    78   78   81    0     104.767     -0.363      0.017      0.006     -0.398
 N7   C5 #5      C4    81   78   78    0     104.767     -0.363      0.012     -0.003      0.314
 C6   C5 #5      N7    37   78   81    0     135.688      6.974      0.037      0.193      0.300
 N7   C5 #5      C6    81   78   37    0     135.688      6.974      0.012      0.061      0.300
 N1   C6 #6      C5    58   37   78    0     113.076      2.234      0.026      0.044      0.300
 C5   C6 #6      N1    78   37   58    0     113.076      2.234      0.037      0.062      0.300
 N1   C6 #6      N6    58   37   40    0     116.819     -2.598      0.026     -0.051      0.300
 N6   C6 #6      N1    40   37   58    0     116.819     -2.598     -0.009      0.017      0.300
 C5   C6 #6      N6    78   37   40    0     129.974      6.370      0.037      0.177      0.300
 N6   C6 #6      C5    40   37   78    0     129.974      6.370     -0.009     -0.041      0.300
 C6   N6 #7      C10   37   40    1    0     114.798      7.449     -0.009     -0.095      0.590
 C10  N6 #7      C6     1   40   37    0     114.798      7.449      0.028      0.081      0.153
 C6   N6 #7      C11   37   40    1    0     118.267     10.918     -0.009     -0.139      0.590
 C11  N6 #7      C6     1   40   37    0     118.267     10.918      0.022      0.091      0.153
 C10  N6 #7      C11    1   40    1    0     113.324     -0.379      0.028     -0.008      0.300
 C11  N6 #7      C10    1   40    1    0     113.324     -0.379      0.022     -0.006      0.300
 C5   N7 #8      C8    78   81   80    0     110.373     -0.183      0.012     -0.002      0.366
 C8   N7 #8      C5    80   81   78    0     110.373     -0.183      0.010     -0.002      0.419
 C5   N7 #8      H7    78   81   36    0     126.986      2.328      0.012      0.025      0.368
 H7   N7 #8      C5    36   81   78    0     126.986      2.328      0.003      0.000      0.021
 C8   N7 #8      H7    80   81   36    0     122.636     -2.151      0.010     -0.023      0.422
 H7   N7 #8      C8    36   81   80    0     122.636     -2.151      0.003      0.000      0.018
 N7   C8 #9      N9    81   80   81    0     106.874     -1.735      0.010     -0.032      0.732
 N9   C8 #9      N7    81   80   81    0     106.874     -1.735      0.000      0.001      0.732
 N7   C8 #9      H8    81   80    5    0     126.424      0.742      0.010      0.013      0.691
 H8   C8 #9      N7     5   80   81    0     126.424      0.742      0.010     -0.002     -0.101
 N9   C8 #9      H8    81   80    5    0     126.701      1.019      0.000      0.000      0.691
 H8   C8 #9      N9     5   80   81    0     126.701      1.019      0.010     -0.003     -0.101
 C4   N9 #10     C8    78   81   80    0     110.629      0.073     -0.020     -0.001      0.366
 C8   N9 #10     C4    80   81   78    0     110.629      0.073      0.000      0.000      0.419
 C4   N9 #10     H9    78   81   36    0     124.206     -0.452     -0.020      0.008      0.368
 H9   N9 #10     C4    36   81   78    0     124.206     -0.452      0.003      0.000      0.021
 C8   N9 #10     H9    80   81   36    0     125.165      0.378      0.000      0.000      0.422
 H9   N9 #10     C8    36   81   80    0     125.165      0.378      0.003      0.000      0.018
 N6   C10 #11    H10   40    1    5    0     110.686      0.816      0.028      0.020      0.335
 H10  C10 #11    N6     5    1   40    0     110.686      0.816      0.003      0.000      0.023
 N6   C10 #11    H11   40    1    5    0     110.263      0.393      0.028      0.009      0.335
 H11  C10 #11    N6     5    1   40    0     110.263      0.393      0.002      0.000      0.023
 N6   C10 #11    H12   40    1    5    0     111.431      1.561      0.028      0.037      0.335
 H12  C10 #11    N6     5    1   40    0     111.431      1.561      0.002      0.000      0.023
 H10  C10 #11    H11    5    1    5    0     108.428     -0.408      0.003      0.000      0.115
 H11  C10 #11    H10    5    1    5    0     108.428     -0.408      0.002      0.000      0.115
 H10  C10 #11    H12    5    1    5    0     108.780     -0.056      0.003      0.000      0.115
 H12  C10 #11    H10    5    1    5    0     108.780     -0.056      0.002      0.000      0.115
 H11  C10 #11    H12    5    1    5    0     107.136     -1.700      0.002     -0.001      0.115
 H12  C10 #11    H11    5    1    5    0     107.136     -1.700      0.002     -0.001      0.115
 N6   C11 #12    H13   40    1    5    0     111.098      1.228      0.022      0.022      0.335
 H13  C11 #12    N6     5    1   40    0     111.098      1.228      0.003      0.000      0.023
 N6   C11 #12    H14   40    1    5    0     109.918      0.048      0.022      0.001      0.335
 H14  C11 #12    N6     5    1   40    0     109.918      0.048      0.003      0.000      0.023
 N6   C11 #12    H15   40    1    5    0     111.212      1.342      0.022      0.024      0.335
 H15  C11 #12    N6     5    1   40    0     111.212      1.342      0.002      0.000      0.023
 H13  C11 #12    H14    5    1    5    0     107.052     -1.784      0.003     -0.001      0.115
 H14  C11 #12    H13    5    1    5    0     107.052     -1.784      0.003     -0.001      0.115
 H13  C11 #12    H15    5    1    5    0     109.373      0.537      0.003      0.000      0.115
 H15  C11 #12    H13    5    1    5    0     109.373      0.537      0.002      0.000      0.115
 H14  C11 #12    H15    5    1    5    0     108.051     -0.785      0.003     -0.001      0.115
 H15  C11 #12    H14    5    1    5    0     108.051     -0.785      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0628


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   H1 #13        37 58 37 36        -2.755       0.004      0.025
 C2   N1   H1   C6 #6         37 58 36 37         2.579       0.004      0.025
 C6   N1   H1   C2 #2         37 58 36 37        -2.523       0.003      0.025
 N1   C2   N3   H2 #23        58 37 38  5         0.708       0.000      0.035
 N1   C2   H2   N3 #3         58 37  5 38        -0.652       0.000      0.035
 N3   C2   H2   N1 #1         38 37  5 58         0.654       0.000      0.035
 N3   C4   C5   N9 #10        38 78 78 81         0.000       0.000      0.045
 N3   C4   N9   C5 #5         38 78 81 78         0.000       0.000      0.045
 C5   C4   N9   N3 #3         78 78 81 38         0.000       0.000      0.045
 C4   C5   C6   N7 #8         78 78 37 81        -0.711       0.000      0.045
 C4   C5   N7   C6 #6         78 78 81 37         0.640       0.000      0.045
 C6   C5   N7   C4 #4         37 78 81 78        -0.885       0.001      0.045
 N1   C6   C5   N6 #7         58 37 78 40        -3.344       0.009      0.035
 N1   C6   N6   C5 #5         58 37 40 78         3.448       0.009      0.035
 C5   C6   N6   N1 #1         78 37 40 58        -4.016       0.012      0.035
 C6   N6   C10  C11 #12       37 40  1  1       -36.077      -0.143     -0.005
 C6   N6   C11  C10 #11       37 40  1  1        37.370      -0.153     -0.005
 C10  N6   C11  C6 #6          1 40  1 37       -35.602      -0.139     -0.005
 C5   N7   C8   H7 #14        78 81 80 36         0.617       0.000      0.016
 C5   N7   H7   C8 #9         78 81 36 80        -0.724       0.000      0.016
 C8   N7   H7   C5 #5         80 81 36 78         0.687       0.000      0.016
 N7   C8   N9   H8 #15        81 80 81  5         0.185       0.000      0.057
 N7   C8   H8   N9 #10        81 80  5 81        -0.220       0.000      0.057
 N9   C8   H8   N7 #8         81 80  5 81         0.221       0.000      0.057
 C4   N9   C8   H9 #16        78 81 80 36         0.000       0.000      0.016
 C4   N9   H9   C8 #9         78 81 36 80         0.000       0.000      0.016
 C8   N9   H9   C4 #4         80 81 36 78         0.000       0.000      0.016

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3899


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C4       58  37  38  78     0      -0.735     0.001   0.000   7.000   0.000
 N1   C6 #6      C5 #5      C4       58  37  78  78     0      -1.392     0.004   0.000   6.000   0.000
 N1   C6 #6      C5 #5      N7       58  37  78  81     0     179.625     0.000   0.000   6.000   0.000
 N1   C6 #6      N6 #7      C10      58  37  40   1     0      67.431     3.411   0.000   4.000   0.000
 N1   C6 #6      N6 #7      C11      58  37  40   1     0    -154.528     0.740   0.000   4.000   0.000
 C2   N1 #1      C6 #6      C5       37  58  37  78     0       1.367     0.003   0.000   6.000   0.000
 C2   N1 #1      C6 #6      N6       37  58  37  40     0     177.619     0.010   0.000   6.000   0.000
 C2   N3 #3      C4 #4      C5       37  38  78  78     0       0.628     0.001   0.000   6.000   0.000
 C2   N3 #3      C4 #4      N9       37  38  78  81     0    -179.306     0.001   0.000   6.000   0.000
 N3   C2 #2      N1 #1      C6       38  37  58  37     0      -0.298     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       38  37  58  36     0     176.560     0.022   0.000   6.000   0.000
 N3   C4 #4      C5 #5      C6       38  78  78  37     0       0.455     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      N7       38  78  78  81     0     179.719     0.000   0.000   7.000   0.000
 N3   C4 #4      N9 #10     C8       38  78  81  80     0    -179.911     0.000   0.000   4.000   0.000
 N3   C4 #4      N9 #10     H9       38  78  81  36     0       0.115     0.000   0.000   4.000   0.000
 C4   N3 #3      C2 #2      H2       78  38  37   5     0     178.466     0.005   0.000   7.000   0.000
 C4   C5 #5      C6 #6      N6       78  78  37  40     0    -177.026     0.016   0.000   6.000   0.000
 C4   C5 #5      N7 #8      C8       78  78  81  80     0       0.422     0.000   0.000   4.000   0.000
 C4   C5 #5      N7 #8      H7       78  78  81  36     0    -178.806     0.002   0.000   4.000   0.000
 C4   N9 #10     C8 #9      N7       78  81  80  81     0       0.120     0.000   0.000   4.000   0.000
 C4   N9 #10     C8 #9      H8       78  81  80   5     0     179.889     0.000   0.000   4.000   0.000
 C5   C4 #4      N9 #10     C8       78  78  81  80     0       0.144     0.000   0.000   4.000   0.000
 C5   C4 #4      N9 #10     H9       78  78  81  36     0    -179.830     0.000   0.000   4.000   0.000
 C5   C6 #6      N1 #1      H1       78  37  58  36     0    -175.558     0.036   0.000   6.000   0.000
 C5   C6 #6      N6 #7      C10      78  37  40   1     0    -117.069     3.172   0.000   4.000   0.000
 C5   C6 #6      N6 #7      C11      78  37  40   1     0      20.971     0.512   0.000   4.000   0.000
 C5   N7 #8      C8 #9      N9       78  81  80  81     0      -0.342     0.000   0.000   4.000   0.000
 C5   N7 #8      C8 #9      H8       78  81  80   5     0     179.888     0.000   0.000   4.000   0.000
 C6   N1 #1      C2 #2      H2       37  58  37   5     0    -179.501     0.000   0.000   6.000   0.000
 C6   C5 #5      C4 #4      N9       37  78  78  81     0    -179.601     0.000   0.000   7.000   0.000
 C6   C5 #5      N7 #8      C8       37  78  81  80     0     179.506     0.000   0.000   4.000   0.000
 C6   C5 #5      N7 #8      H7       37  78  81  36     0       0.279     0.000   0.000   4.000   0.000
 C6   N6 #7      C10 #11    H10      37  40   1   5     0      68.111     0.015   0.000   0.000   0.329
 C6   N6 #7      C10 #11    H11      37  40   1   5     0    -171.917     0.015   0.000   0.000   0.329
 C6   N6 #7      C10 #11    H12      37  40   1   5     0     -53.080     0.011   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H13      37  40   1   5     0      46.598     0.039   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H14      37  40   1   5     0     164.899     0.049   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H15      37  40   1   5     0     -75.486     0.051   0.000   0.000   0.329
 N6   C6 #6      N1 #1      H1       40  37  58  36     0       0.694     0.001   0.000   6.000   0.000
 N6   C6 #6      C5 #5      N7       40  37  78  81     0       3.991     0.029   0.000   6.000   0.000
 N7   C5 #5      C4 #4      N9       81  78  78  81     0      -0.336     0.000   0.000   7.000   0.000
 N7   C8 #9      N9 #10     H9       81  80  81  36     0    -179.907     0.000   0.000   4.000   0.000
 N9   C8 #9      N7 #8      H7       81  80  81  36     0     178.925     0.001   0.000   4.000   0.000
 C10  N6 #7      C11 #12    H13       1  40   1   5     0    -174.776     0.005   0.000   0.000   0.250
 C10  N6 #7      C11 #12    H14       1  40   1   5     0     -56.475     0.002   0.000   0.000   0.250
 C10  N6 #7      C11 #12    H15       1  40   1   5     0      63.140     0.002   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H10       1  40   1   5     0     -72.002     0.024   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H11       1  40   1   5     0      47.970     0.024   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H12       1  40   1   5     0     166.807     0.029   0.000   0.000   0.250
 H1   N1 #1      C2 #2      H2       36  58  37   5     0      -2.644     0.013   0.000   6.000   0.000
 H7   N7 #8      C8 #9      H8       36  81  80   5     0      -0.845     0.001   0.000   4.000   0.000
 H8   C8 #9      N9 #10     H9        5  80  81  36     0      -0.138     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.2468


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    64.622    16.660    35.601   -18.941    39.863     8.098

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.628    4.062    5.910   -1.848  -10.305  3.975  0.064 
 C5 #5      C2 #2       2.680    5.852    8.267   -2.415   14.687  4.193  0.068 
 C6 #6      N3 #3       2.892    1.583    2.639   -1.056  -24.605  3.995  0.065 
 N6 #7      C2 #2       3.609   -0.001    0.289   -0.290  -29.727  4.055  0.068 
 N6 #7      N3 #3       4.271   -0.052    0.016   -0.068   37.294  3.816  0.072 
 N6 #7      C4 #4       3.757   -0.046    0.177   -0.224  -33.947  4.055  0.068 
 N7 #8      N1 #1       3.680   -0.072    0.072   -0.144    8.365  3.679  0.072 
 N7 #8      C2 #2       4.025   -0.064    0.055   -0.118  -29.716  3.975  0.064 
 N7 #8      N3 #3       3.537   -0.065    0.131   -0.196   28.144  3.708  0.072 
 N7 #8      N6 #7       3.303    0.041    0.390   -0.349   43.583  3.791  0.071 
 C8 #9      C2 #2       4.423   -0.053    0.021   -0.075   25.139  4.055  0.066 
 C8 #9      N3 #3       3.537   -0.047    0.180   -0.228  -26.134  3.816  0.069 
 C8 #9      C6 #6       3.646   -0.015    0.249   -0.264   21.989  4.055  0.066 
 N9 #10     N1 #1       3.971   -0.061    0.027   -0.087   10.348  3.679  0.072 
 N9 #10     C2 #2       3.558   -0.009    0.255   -0.265  -25.174  3.975  0.064 
 N9 #10     C6 #6       3.550   -0.006    0.262   -0.268  -24.310  3.975  0.064 
 C10 #11    N1 #1       2.977    0.618    1.304   -0.687   -5.437  3.819  0.068 
 C10 #11    C2 #2       4.242   -0.063    0.040   -0.102   14.879  4.075  0.067 
 C10 #11    C4 #4       4.688   -0.042    0.011   -0.053   16.013  4.075  0.067 
 C10 #11    C5 #5       3.574    0.024    0.337   -0.312    7.837  4.075  0.067 
 C10 #11    N7 #8       4.318   -0.047    0.014   -0.061  -19.644  3.819  0.068 
 C11 #12    N1 #1       3.633   -0.061    0.128   -0.189   -4.467  3.819  0.068 
 C11 #12    C4 #4       4.392   -0.056    0.025   -0.081   17.078  4.075  0.067 
 C11 #12    C5 #5       3.030    1.161    2.067   -0.906    9.224  4.075  0.067 
 C11 #12    N7 #8       3.196    0.163    0.597   -0.434  -26.433  3.819  0.068 
 C11 #12    C8 #9       4.524   -0.042    0.010   -0.052   17.418  3.914  0.068 
 H1 #13     C4 #4       3.647   -0.027    0.013   -0.040   25.410  3.403  0.031 
 H1 #13     C5 #5       3.234   -0.028    0.060   -0.087   10.711  3.403  0.031 
 H1 #13     N6 #7       2.454   -0.014    0.036   -0.051  -38.107  2.602  0.017 
 H1 #13     C10 #11     2.803    0.042    0.224   -0.182   19.632  3.276  0.033 
 H7 #14     C4 #4       3.199   -0.025    0.068   -0.094   21.353  3.403  0.031 
 H7 #14     C6 #6       3.021    0.001    0.137   -0.136   18.320  3.403  0.031 
 H7 #14     N9 #10      3.126   -0.036    0.039   -0.075  -24.705  3.146  0.036 
 H7 #14     C11 #12     2.787    0.050    0.239   -0.189   19.438  3.276  0.033 
 H8 #15     C4 #4       3.266    0.025    0.155   -0.130    6.973  3.793  0.025 
 H8 #15     C5 #5       3.297    0.016    0.138   -0.122    3.449  3.793  0.025 
 H8 #15     H7 #14      2.540   -0.009    0.069   -0.078    6.492  2.792  0.021 
 H9 #16     C5 #5       3.198   -0.025    0.069   -0.094   10.662  3.403  0.031 
 H9 #16     N7 #8       3.137   -0.036    0.037   -0.073  -24.617  3.146  0.036 
 H9 #16     H8 #15      2.571   -0.013    0.059   -0.072    6.414  2.792  0.021 
 H10 #17    N1 #1       3.480   -0.032    0.025   -0.057    0.000  3.409  0.033 
 H10 #17    C5 #5       3.597   -0.021    0.048   -0.069    0.000  3.793  0.025 
 H10 #17    C6 #6       2.766    0.544    0.923   -0.379    0.000  3.793  0.025 
 H10 #17    C11 #12     2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H11 #18    C6 #6       3.339    0.006    0.119   -0.113    0.000  3.793  0.025 
 H11 #18    C11 #12     2.636    0.591    1.012   -0.421    0.000  3.599  0.028 
 H12 #19    N1 #1       2.701    0.229    0.526   -0.297    0.000  3.409  0.033 
 H12 #19    C2 #2       3.880   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H12 #19    C5 #5       3.944   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H12 #19    C6 #6       2.669    0.821    1.296   -0.476    0.000  3.793  0.025 
 H12 #19    C11 #12     3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H12 #19    H1 #13      2.271    0.093    0.255   -0.162    0.000  2.792  0.021 
 H13 #20    C5 #5       2.959    0.220    0.466   -0.246    0.000  3.793  0.025 
 H13 #20    C6 #6       2.678    0.790    1.255   -0.465    0.000  3.793  0.025 
 H13 #20    N7 #8       2.997    0.010    0.162   -0.152    0.000  3.409  0.033 
 H13 #20    C10 #11     3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H13 #20    H7 #14      2.648   -0.018    0.041   -0.060    0.000  2.792  0.021 
 H14 #21    C6 #6       3.352    0.004    0.114   -0.110    0.000  3.793  0.025 
 H14 #21    C10 #11     2.689    0.459    0.829   -0.370    0.000  3.599  0.028 
 H14 #21    H11 #18     2.400    0.107    0.279   -0.172    0.000  2.970  0.022 
 H15 #22    C5 #5       3.107    0.094    0.274   -0.180    0.000  3.793  0.025 
 H15 #22    C6 #6       2.876    0.330    0.625   -0.295    0.000  3.793  0.025 
 H15 #22    N7 #8       2.897    0.051    0.240   -0.189    0.000  3.409  0.033 
 H15 #22    C10 #11     2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H15 #22    H7 #14      2.244    0.116    0.291   -0.175    0.000  2.792  0.021 
 H15 #22    H10 #17     2.688   -0.008    0.075   -0.083    0.000  2.970  0.022 
 H15 #22    H11 #18     2.993   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H2 #23     C4 #4       3.247    0.030    0.166   -0.135    7.014  3.793  0.025 
 H2 #23     C5 #5       3.767   -0.025    0.027   -0.051    4.032  3.793  0.025 
 H2 #23     C6 #6       3.339    0.007    0.119   -0.113    5.534  3.793  0.025 
 H2 #23     H1 #13      2.334    0.052    0.187   -0.136    7.162  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COKDEL
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    O2 #3         6    C1 #4         1
 C2 #5         1    C3 #6         4    C4 #7         4    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        1    H2 #12        5
 H4 #13        5    H11 #14       5    H12 #15       5    H13 #16       5
 H61 #17       5    H62 #18       5    H63 #19       5    H71 #20       5
 H72 #21       5    H73 #22       5    H81 #23       5    H82 #24       5
 H83 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    O2 #3       OS=O   C1 #4       CR  
 C2 #5       CR     C3 #6       CSP    C4 #7       CSP    C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      CR     H2 #12      HC  
 H4 #13      HC     H11 #14     HC     H12 #15     HC     H13 #16     HC  
 H61 #17     HC     H62 #18     HC     H63 #19     HC     H71 #20     HC  
 H72 #21     HC     H73 #22     HC     H81 #23     HC     H82 #24     HC  
 H83 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.359    O1 #2     -0.500    O2 #3     -0.332    C1 #4      0.194
 C2 #5      0.480    C3 #6     -0.200    C4 #7     -0.177    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H2 #12     0.000
 H4 #13     0.177    H11 #14    0.000    H12 #15    0.000    H13 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H63 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H73 #22    0.000    H81 #23    0.000    H82 #24    0.000
 H83 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H2 #12     0.000
 H4 #13     0.000    H11 #14    0.000    H12 #15    0.000    H13 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H63 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H73 #22    0.000    H81 #23    0.000    H82 #24    0.000
 H83 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     11.80918
 
 Bond Stretching          2.13773
 Angle Bending            1.64056
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.17344
 Bond Torsion
     Rotatable Bonds      3.36490
     Ring Bonds           0.00000
     Total Torsion        3.36490
 Nonbonded
     vdW Repulsion       35.05613
     vdW Attraction     -22.20529
     Net vdW             12.85084
 Electrostatic           -8.35829
 
     RMS gradient =  1.58E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         17    7     0      1.500    1.500    0.000     0.000     8.770
 S1 #1      O2 #3         17    6     0      1.611    1.608    0.003     0.004     5.779
 S1 #1      C1 #4         17    1     0      1.810    1.813   -0.003     0.002     2.841
 O2 #3      C2 #5          6    1     0      1.433    1.418    0.015     0.079     5.047
 C1 #4      H11 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #4      H12 #15        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #4      H13 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #5      C3 #6          1    4     0      1.481    1.459    0.022     0.153     4.707
 C2 #5      C5 #8          1    1     0      1.563    1.508    0.055     0.820     4.258
 C2 #5      H2 #12         1    5     0      1.100    1.093    0.007     0.015     4.766
 C3 #6      C4 #7          4    4     0      1.201    1.200    0.001     0.002    15.206
 C4 #7      H4 #13         4    5     0      1.066    1.065    0.001     0.000     5.726
 C5 #8      C6 #9          1    1     0      1.545    1.508    0.037     0.385     4.258
 C5 #8      C7 #10         1    1     0      1.541    1.508    0.033     0.320     4.258
 C5 #8      C8 #11         1    1     0      1.542    1.508    0.034     0.333     4.258
 C6 #9      H61 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #9      H62 #18        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #9      H63 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H71 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #10     H72 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H73 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #11     H81 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #11     H82 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #11     H83 #25        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.1377


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     7   17    6    0     107.163    107.431     -0.268      0.003      1.850
 O1   S1 #1      C1     7   17    1    0     107.525    107.104      0.421      0.005      1.408
 O2   S1 #1      C1     6   17    1    0      93.002     92.132      0.870      0.031      1.863
 S1   O2 #3      C2    17    6    1    0     115.555    111.951      3.604      0.414      1.493
 S1   C1 #4      H11   17    1    5    0     109.331    107.944      1.387      0.026      0.634
 S1   C1 #4      H12   17    1    5    0     108.669    107.944      0.725      0.007      0.634
 S1   C1 #4      H13   17    1    5    0     109.802    107.944      1.858      0.047      0.634
 H11  C1 #4      H12    5    1    5    0     109.463    108.836      0.627      0.004      0.516
 H11  C1 #4      H13    5    1    5    0     110.034    108.836      1.198      0.016      0.516
 H12  C1 #4      H13    5    1    5    0     109.520    108.836      0.684      0.005      0.516
 O2   C2 #5      C3     6    1    4    0     108.407    109.977     -1.570      0.070      1.273
 O2   C2 #5      C5     6    1    1    0     108.804    108.133      0.671      0.010      0.992
 O2   C2 #5      H2     6    1    5    0     110.996    108.577      2.419      0.098      0.781
 C3   C2 #5      C5     4    1    1    0     112.687    110.265      2.422      0.127      1.006
 C3   C2 #5      H2     4    1    5    0     108.300    111.417     -3.117      0.134      0.615
 C5   C2 #5      H2     1    1    5    0     107.669    110.549     -2.880      0.118      0.636
 C2   C3 #6      C4     1    4    4    0     179.407    180.000     -0.593      0.003      0.423
 C3   C4 #7      H4     4    4    5    0     179.964    180.000     -0.036      0.000      0.281
 C2   C5 #8      C6     1    1    1    0     108.994    109.608     -0.614      0.007      0.851
 C2   C5 #8      C7     1    1    1    0     110.790    109.608      1.182      0.026      0.851
 C2   C5 #8      C8     1    1    1    0     111.968    109.608      2.360      0.102      0.851
 C6   C5 #8      C7     1    1    1    0     108.022    109.608     -1.586      0.047      0.851
 C6   C5 #8      C8     1    1    1    0     107.819    109.608     -1.789      0.060      0.851
 C7   C5 #8      C8     1    1    1    0     109.124    109.608     -0.484      0.004      0.851
 C5   C6 #9      H61    1    1    5    0     111.178    110.549      0.629      0.005      0.636
 C5   C6 #9      H62    1    1    5    0     111.684    110.549      1.135      0.018      0.636
 C5   C6 #9      H63    1    1    5    0     111.045    110.549      0.496      0.003      0.636
 H61  C6 #9      H62    5    1    5    0     107.328    108.836     -1.508      0.026      0.516
 H61  C6 #9      H63    5    1    5    0     107.593    108.836     -1.243      0.018      0.516
 H62  C6 #9      H63    5    1    5    0     107.817    108.836     -1.019      0.012      0.516
 C5   C7 #10     H71    1    1    5    0     111.823    110.549      1.274      0.022      0.636
 C5   C7 #10     H72    1    1    5    0     111.075    110.549      0.526      0.004      0.636
 C5   C7 #10     H73    1    1    5    0     111.082    110.549      0.533      0.004      0.636
 H71  C7 #10     H72    5    1    5    0     107.151    108.836     -1.685      0.033      0.516
 H71  C7 #10     H73    5    1    5    0     107.925    108.836     -0.911      0.009      0.516
 H72  C7 #10     H73    5    1    5    0     107.583    108.836     -1.253      0.018      0.516
 C5   C8 #11     H81    1    1    5    0     111.580    110.549      1.031      0.015      0.636
 C5   C8 #11     H82    1    1    5    0     110.923    110.549      0.374      0.002      0.636
 C5   C8 #11     H83    1    1    5    0     111.684    110.549      1.135      0.018      0.636
 H81  C8 #11     H82    5    1    5    0     107.375    108.836     -1.461      0.024      0.516
 H81  C8 #11     H83    5    1    5    0     107.875    108.836     -0.961      0.011      0.516
 H82  C8 #11     H83    5    1    5    0     107.184    108.836     -1.652      0.031      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.6406


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     7   17    6    0     107.163     -0.268      0.000      0.000      0.300
 O2   S1 #1      O1     6   17    7    0     107.163     -0.268      0.003     -0.001      0.300
 O1   S1 #1      C1     7   17    1    0     107.525      0.421      0.000      0.000      0.300
 C1   S1 #1      O1     1   17    7    0     107.525      0.421     -0.003     -0.001      0.300
 O2   S1 #1      C1     6   17    1    0      93.002      0.870      0.003      0.002      0.300
 C1   S1 #1      O2     1   17    6    0      93.002      0.870     -0.003     -0.002      0.300
 S1   O2 #3      C2    17    6    1    0     115.555      3.604      0.003      0.014      0.500
 C2   O2 #3      S1     1    6   17    0     115.555      3.604      0.015      0.041      0.300
 S1   C1 #4      H11   17    1    5    0     109.331      1.387     -0.003     -0.004      0.350
 H11  C1 #4      S1     5    1   17    0     109.331      1.387      0.000      0.000      0.050
 S1   C1 #4      H12   17    1    5    0     108.669      0.725     -0.003     -0.002      0.350
 H12  C1 #4      S1     5    1   17    0     108.669      0.725     -0.001      0.000      0.050
 S1   C1 #4      H13   17    1    5    0     109.802      1.858     -0.003     -0.005      0.350
 H13  C1 #4      S1     5    1   17    0     109.802      1.858      0.000      0.000      0.050
 H11  C1 #4      H12    5    1    5    0     109.463      0.627      0.000      0.000      0.115
 H12  C1 #4      H11    5    1    5    0     109.463      0.627     -0.001      0.000      0.115
 H11  C1 #4      H13    5    1    5    0     110.034      1.198      0.000      0.000      0.115
 H13  C1 #4      H11    5    1    5    0     110.034      1.198      0.000      0.000      0.115
 H12  C1 #4      H13    5    1    5    0     109.520      0.684     -0.001      0.000      0.115
 H13  C1 #4      H12    5    1    5    0     109.520      0.684      0.000      0.000      0.115
 O2   C2 #5      C3     6    1    4    0     108.407     -1.570      0.015     -0.018      0.300
 C3   C2 #5      O2     4    1    6    0     108.407     -1.570      0.022     -0.026      0.300
 O2   C2 #5      C5     6    1    1    0     108.804      0.671      0.015      0.011      0.417
 C5   C2 #5      O2     1    1    6    0     108.804      0.671      0.055      0.016      0.173
 O2   C2 #5      H2     6    1    5    0     110.996      2.419      0.015      0.040      0.436
 H2   C2 #5      O2     5    1    6    0     110.996      2.419      0.007      0.001      0.013
 C3   C2 #5      C5     4    1    1    0     112.687      2.422      0.022      0.040      0.300
 C5   C2 #5      C3     1    1    4    0     112.687      2.422      0.055      0.100      0.300
 C3   C2 #5      H2     4    1    5    0     108.300     -3.117      0.022     -0.051      0.300
 H2   C2 #5      C3     5    1    4    0     108.300     -3.117      0.007     -0.005      0.100
 C5   C2 #5      H2     1    1    5    0     107.669     -2.880      0.055     -0.090      0.227
 H2   C2 #5      C5     5    1    1    0     107.669     -2.880      0.007     -0.003      0.070
 C2   C5 #8      C6     1    1    1    0     108.994     -0.614      0.055     -0.017      0.206
 C6   C5 #8      C2     1    1    1    0     108.994     -0.614      0.037     -0.012      0.206
 C2   C5 #8      C7     1    1    1    0     110.790      1.182      0.055      0.033      0.206
 C7   C5 #8      C2     1    1    1    0     110.790      1.182      0.033      0.020      0.206
 C2   C5 #8      C8     1    1    1    0     111.968      2.360      0.055      0.067      0.206
 C8   C5 #8      C2     1    1    1    0     111.968      2.360      0.034      0.042      0.206
 C6   C5 #8      C7     1    1    1    0     108.022     -1.586      0.037     -0.030      0.206
 C7   C5 #8      C6     1    1    1    0     108.022     -1.586      0.033     -0.027      0.206
 C6   C5 #8      C8     1    1    1    0     107.819     -1.789      0.037     -0.034      0.206
 C8   C5 #8      C6     1    1    1    0     107.819     -1.789      0.034     -0.032      0.206
 C7   C5 #8      C8     1    1    1    0     109.124     -0.484      0.033     -0.008      0.206
 C8   C5 #8      C7     1    1    1    0     109.124     -0.484      0.034     -0.009      0.206
 C5   C6 #9      H61    1    1    5    0     111.178      0.629      0.037      0.013      0.227
 H61  C6 #9      C5     5    1    1    0     111.178      0.629      0.003      0.000      0.070
 C5   C6 #9      H62    1    1    5    0     111.684      1.135      0.037      0.024      0.227
 H62  C6 #9      C5     5    1    1    0     111.684      1.135      0.003      0.001      0.070
 C5   C6 #9      H63    1    1    5    0     111.045      0.496      0.037      0.010      0.227
 H63  C6 #9      C5     5    1    1    0     111.045      0.496      0.003      0.000      0.070
 H61  C6 #9      H62    5    1    5    0     107.328     -1.508      0.003     -0.001      0.115
 H62  C6 #9      H61    5    1    5    0     107.328     -1.508      0.003     -0.001      0.115
 H61  C6 #9      H63    5    1    5    0     107.593     -1.243      0.003     -0.001      0.115
 H63  C6 #9      H61    5    1    5    0     107.593     -1.243      0.003     -0.001      0.115
 H62  C6 #9      H63    5    1    5    0     107.817     -1.019      0.003     -0.001      0.115
 H63  C6 #9      H62    5    1    5    0     107.817     -1.019      0.003     -0.001      0.115
 C5   C7 #10     H71    1    1    5    0     111.823      1.274      0.033      0.024      0.227
 H71  C7 #10     C5     5    1    1    0     111.823      1.274      0.002      0.000      0.070
 C5   C7 #10     H72    1    1    5    0     111.075      0.526      0.033      0.010      0.227
 H72  C7 #10     C5     5    1    1    0     111.075      0.526      0.003      0.000      0.070
 C5   C7 #10     H73    1    1    5    0     111.082      0.533      0.033      0.010      0.227
 H73  C7 #10     C5     5    1    1    0     111.082      0.533      0.003      0.000      0.070
 H71  C7 #10     H72    5    1    5    0     107.151     -1.685      0.002     -0.001      0.115
 H72  C7 #10     H71    5    1    5    0     107.151     -1.685      0.003     -0.002      0.115
 H71  C7 #10     H73    5    1    5    0     107.925     -0.911      0.002     -0.001      0.115
 H73  C7 #10     H71    5    1    5    0     107.925     -0.911      0.003     -0.001      0.115
 H72  C7 #10     H73    5    1    5    0     107.583     -1.253      0.003     -0.001      0.115
 H73  C7 #10     H72    5    1    5    0     107.583     -1.253      0.003     -0.001      0.115
 C5   C8 #11     H81    1    1    5    0     111.580      1.031      0.034      0.020      0.227
 H81  C8 #11     C5     5    1    1    0     111.580      1.031      0.002      0.000      0.070
 C5   C8 #11     H82    1    1    5    0     110.923      0.374      0.034      0.007      0.227
 H82  C8 #11     C5     5    1    1    0     110.923      0.374      0.003      0.000      0.070
 C5   C8 #11     H83    1    1    5    0     111.684      1.135      0.034      0.022      0.227
 H83  C8 #11     C5     5    1    1    0     111.684      1.135      0.002      0.000      0.070
 H81  C8 #11     H82    5    1    5    0     107.375     -1.461      0.002     -0.001      0.115
 H82  C8 #11     H81    5    1    5    0     107.375     -1.461      0.003     -0.001      0.115
 H81  C8 #11     H83    5    1    5    0     107.875     -0.961      0.002     -0.001      0.115
 H83  C8 #11     H81    5    1    5    0     107.875     -0.961      0.002     -0.001      0.115
 H82  C8 #11     H83    5    1    5    0     107.184     -1.652      0.003     -0.002      0.115
 H83  C8 #11     H82    5    1    5    0     107.184     -1.652      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1734


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   O2   C1 #4          7 17  6  1        70.401       0.000      0.000
 O1   S1   C1   O2 #3          7 17  1  6       -70.721       0.000      0.000
 O2   S1   C1   O1 #2          6 17  1  7        64.336       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O2 #3      C2 #5      C3       17   6   1   4     0      94.592     0.124   0.000   0.000   0.200
 S1   O2 #3      C2 #5      C5       17   6   1   1     0    -142.538     0.138   0.000   0.000   0.200
 S1   O2 #3      C2 #5      H2       17   6   1   5     0     -24.236     0.130   0.000   0.000   0.200
 O1   S1 #1      O2 #3      C2        7  17   6   1     0      64.163     1.153   0.000   1.423   0.000
 O1   S1 #1      C1 #4      H11       7  17   1   5     0     172.927     0.007   0.000   0.000   0.212
 O1   S1 #1      C1 #4      H12       7  17   1   5     0     -67.650     0.008   0.000   0.000   0.212
 O1   S1 #1      C1 #4      H13       7  17   1   5     0      52.119     0.009   0.000   0.000   0.212
 O2   S1 #1      C1 #4      H11       6  17   1   5     0      63.874     0.004   0.000   0.000   0.350
 O2   S1 #1      C1 #4      H12       6  17   1   5     0    -176.703     0.003   0.000   0.000   0.350
 O2   S1 #1      C1 #4      H13       6  17   1   5     0     -56.934     0.002   0.000   0.000   0.350
 O2   C2 #5      C5 #8      C6        6   1   1   1     0      60.551     0.819  -0.688   1.757   0.477
 O2   C2 #5      C5 #8      C7        6   1   1   1     0     179.281     0.000  -0.688   1.757   0.477
 O2   C2 #5      C5 #8      C8        6   1   1   1     0     -58.645     0.759  -0.688   1.757   0.477
 C1   S1 #1      O2 #3      C2        1  17   6   1     0     173.540     0.018   0.000   1.423   0.000
 C2   C5 #8      C6 #9      H61       1   1   1   5     0     177.254     0.000   0.639  -0.630   0.264
 C2   C5 #8      C6 #9      H62       1   1   1   5     0     -62.892    -0.033   0.639  -0.630   0.264
 C2   C5 #8      C6 #9      H63       1   1   1   5     0      57.493     0.044   0.639  -0.630   0.264
 C2   C5 #8      C7 #10     H71       1   1   1   5     0      65.115    -0.060   0.639  -0.630   0.264
 C2   C5 #8      C7 #10     H72       1   1   1   5     0    -175.233     0.001   0.639  -0.630   0.264
 C2   C5 #8      C7 #10     H73       1   1   1   5     0     -55.528     0.076   0.639  -0.630   0.264
 C2   C5 #8      C8 #11     H81       1   1   1   5     0      58.175     0.034   0.639  -0.630   0.264
 C2   C5 #8      C8 #11     H82       1   1   1   5     0     177.846     0.000   0.639  -0.630   0.264
 C2   C5 #8      C8 #11     H83       1   1   1   5     0     -62.654    -0.030   0.639  -0.630   0.264
 C3   C2 #5      C5 #8      C6        4   1   1   1     0    -179.191     0.000   0.000   0.000   0.300
 C3   C2 #5      C5 #8      C7        4   1   1   1     0     -60.461     0.000   0.000   0.000   0.300
 C3   C2 #5      C5 #8      C8        4   1   1   1     0      61.613     0.001   0.000   0.000   0.300
 C6   C5 #8      C2 #5      H2        1   1   1   5     0     -59.827     0.009   0.639  -0.630   0.264
 C6   C5 #8      C7 #10     H71       1   1   1   5     0    -175.569     0.001   0.639  -0.630   0.264
 C6   C5 #8      C7 #10     H72       1   1   1   5     0     -55.917     0.069   0.639  -0.630   0.264
 C6   C5 #8      C7 #10     H73       1   1   1   5     0      63.787    -0.044   0.639  -0.630   0.264
 C6   C5 #8      C8 #11     H81       1   1   1   5     0     -61.711    -0.017   0.639  -0.630   0.264
 C6   C5 #8      C8 #11     H82       1   1   1   5     0      57.960     0.037   0.639  -0.630   0.264
 C6   C5 #8      C8 #11     H83       1   1   1   5     0     177.459     0.000   0.639  -0.630   0.264
 C7   C5 #8      C2 #5      H2        1   1   1   5     0      58.902     0.023   0.639  -0.630   0.264
 C7   C5 #8      C6 #9      H61       1   1   1   5     0      56.807     0.055   0.639  -0.630   0.264
 C7   C5 #8      C6 #9      H62       1   1   1   5     0     176.661     0.000   0.639  -0.630   0.264
 C7   C5 #8      C6 #9      H63       1   1   1   5     0     -62.954    -0.033   0.639  -0.630   0.264
 C7   C5 #8      C8 #11     H81       1   1   1   5     0    -178.803     0.000   0.639  -0.630   0.264
 C7   C5 #8      C8 #11     H82       1   1   1   5     0     -59.132     0.019   0.639  -0.630   0.264
 C7   C5 #8      C8 #11     H83       1   1   1   5     0      60.368     0.002   0.639  -0.630   0.264
 C8   C5 #8      C2 #5      H2        1   1   1   5     0    -179.024     0.000   0.639  -0.630   0.264
 C8   C5 #8      C6 #9      H61       1   1   1   5     0     -60.997    -0.007   0.639  -0.630   0.264
 C8   C5 #8      C6 #9      H62       1   1   1   5     0      58.857     0.023   0.639  -0.630   0.264
 C8   C5 #8      C6 #9      H63       1   1   1   5     0     179.242     0.000   0.639  -0.630   0.264
 C8   C5 #8      C7 #10     H71       1   1   1   5     0     -58.607     0.027   0.639  -0.630   0.264
 C8   C5 #8      C7 #10     H72       1   1   1   5     0      61.046    -0.008   0.639  -0.630   0.264
 C8   C5 #8      C7 #10     H73       1   1   1   5     0    -179.250     0.000   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     3.3649


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     7.857    12.851    35.056   -22.205    -8.358     3.365

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O1 #2       3.041    0.304    0.820   -0.516  -19.336  3.747  0.067 
 C2 #5      C1 #4       3.871   -0.067    0.084   -0.152    5.900  3.938  0.068 
 C3 #6      S1 #1       3.339    0.910    2.112   -1.202   -5.269  4.206  0.134 
 C3 #6      O1 #2       4.144   -0.054    0.027   -0.081    7.918  3.889  0.062 
 C3 #6      C1 #4       4.632   -0.044    0.012   -0.056   -2.745  4.053  0.067 
 C4 #7      S1 #1       4.240   -0.134    0.121   -0.255   -4.912  4.206  0.134 
 C4 #7      O2 #3       3.414    0.032    0.338   -0.307    4.224  3.909  0.064 
 C5 #8      S1 #1       3.826   -0.095    0.324   -0.419    0.000  4.111  0.131 
 C5 #8      O1 #2       4.015   -0.057    0.027   -0.085    0.000  3.747  0.067 
 C5 #8      C4 #7       3.592    0.005    0.299   -0.293    0.000  4.053  0.067 
 C6 #9      S1 #1       3.972   -0.125    0.203   -0.328    0.000  4.111  0.131 
 C6 #9      O1 #2       3.694   -0.066    0.080   -0.146    0.000  3.747  0.067 
 C6 #9      O2 #3       2.900    0.748    1.492   -0.744    0.000  3.771  0.068 
 C6 #9      C3 #6       3.865   -0.060    0.122   -0.182    0.000  4.053  0.067 
 C7 #10     O2 #3       3.800   -0.068    0.062   -0.129    0.000  3.771  0.068 
 C7 #10     C3 #6       3.031    1.079    1.955   -0.876    0.000  4.053  0.067 
 C7 #10     C4 #7       3.824   -0.056    0.139   -0.195    0.000  4.053  0.067 
 C8 #11     S1 #1       4.537   -0.101    0.036   -0.137    0.000  4.111  0.131 
 C8 #11     O2 #3       2.938    0.617    1.302   -0.685    0.000  3.771  0.068 
 C8 #11     C3 #6       3.066    0.927    1.742   -0.815    0.000  4.053  0.067 
 C8 #11     C4 #7       3.865   -0.060    0.122   -0.182    0.000  4.053  0.067 
 H2 #12     S1 #1       2.609    2.294    3.441   -1.147    0.000  3.841  0.047 
 H2 #12     O1 #2       2.604    0.245    0.568   -0.323    0.000  3.280  0.036 
 H2 #12     C4 #7       3.200    0.038    0.182   -0.144    0.000  3.763  0.025 
 H2 #12     C6 #9       2.729    0.377    0.714   -0.337    0.000  3.599  0.028 
 H2 #12     C7 #10      2.754    0.332    0.650   -0.318    0.000  3.599  0.028 
 H2 #12     C8 #11      3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H4 #13     C2 #5       3.748   -0.026    0.017   -0.043    5.571  3.599  0.028 
 H11 #14    O1 #2       3.594   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H11 #14    O2 #3       2.698    0.162    0.436   -0.274    0.000  3.325  0.035 
 H12 #15    O1 #2       2.968   -0.013    0.126   -0.139    0.000  3.280  0.036 
 H12 #15    O2 #3       3.467   -0.033    0.021   -0.054    0.000  3.325  0.035 
 H13 #16    O1 #2       2.867    0.017    0.191   -0.174    0.000  3.280  0.036 
 H13 #16    O2 #3       2.640    0.239    0.554   -0.316    0.000  3.325  0.035 
 H61 #17    C2 #5       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H61 #17    C7 #10      2.720    0.395    0.739   -0.344    0.000  3.599  0.028 
 H61 #17    C8 #11      2.751    0.338    0.659   -0.320    0.000  3.599  0.028 
 H62 #18    S1 #1       3.562   -0.033    0.122   -0.155    0.000  3.841  0.047 
 H62 #18    O1 #2       3.361   -0.035    0.026   -0.062    0.000  3.280  0.036 
 H62 #18    O2 #3       2.602    0.301    0.648   -0.347    0.000  3.325  0.035 
 H62 #18    C1 #4       3.875   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H62 #18    C2 #5       2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H62 #18    C7 #10      3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H62 #18    C8 #11      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H62 #18    H2 #12      3.133   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H63 #19    S1 #1       3.944   -0.046    0.034   -0.080    0.000  3.841  0.047 
 H63 #19    O1 #2       3.296   -0.036    0.034   -0.070    0.000  3.280  0.036 
 H63 #19    O2 #3       3.247   -0.035    0.048   -0.082    0.000  3.325  0.035 
 H63 #19    C2 #5       2.755    0.330    0.647   -0.317    0.000  3.599  0.028 
 H63 #19    C7 #10      2.768    0.309    0.616   -0.307    0.000  3.599  0.028 
 H63 #19    C8 #11      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H63 #19    H2 #12      2.497    0.045    0.179   -0.133    0.000  2.970  0.022 
 H71 #20    C2 #5       2.861    0.186    0.435   -0.249    0.000  3.599  0.028 
 H71 #20    C3 #6       2.765    0.508    0.876   -0.369    0.000  3.763  0.025 
 H71 #20    C4 #7       3.238    0.026    0.159   -0.133    0.000  3.763  0.025 
 H71 #20    C6 #9       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H71 #20    C8 #11      2.763    0.318    0.629   -0.311    0.000  3.599  0.028 
 H72 #21    C2 #5       3.516   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H72 #21    C6 #9       2.710    0.414    0.767   -0.352    0.000  3.599  0.028 
 H72 #21    C8 #11      2.772    0.303    0.608   -0.305    0.000  3.599  0.028 
 H72 #21    H61 #17     2.471    0.059    0.202   -0.143    0.000  2.970  0.022 
 H72 #21    H63 #19     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H73 #22    C2 #5       2.773    0.301    0.606   -0.304    0.000  3.599  0.028 
 H73 #22    C3 #6       3.335    0.002    0.112   -0.110    0.000  3.763  0.025 
 H73 #22    C6 #9       2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H73 #22    C8 #11      3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H73 #22    H2 #12      2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H73 #22    H61 #17     3.101   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H73 #22    H63 #19     2.596    0.010    0.114   -0.104    0.000  2.970  0.022 
 H81 #23    S1 #1       4.168   -0.039    0.016   -0.055    0.000  3.841  0.047 
 H81 #23    O2 #3       2.618    0.273    0.606   -0.333    0.000  3.325  0.035 
 H81 #23    C2 #5       2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H81 #23    C3 #6       3.420   -0.011    0.083   -0.094    0.000  3.763  0.025 
 H81 #23    C6 #9       2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H81 #23    C7 #10      3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H81 #23    H61 #17     3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H81 #23    H62 #18     2.553    0.023    0.138   -0.115    0.000  2.970  0.022 
 H82 #24    C2 #5       3.529   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H82 #24    C6 #9       2.721    0.393    0.736   -0.343    0.000  3.599  0.028 
 H82 #24    C7 #10      2.754    0.332    0.650   -0.318    0.000  3.599  0.028 
 H82 #24    H61 #17     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H82 #24    H62 #18     3.052   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H82 #24    H71 #20     3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H82 #24    H72 #21     2.561    0.020    0.134   -0.113    0.000  2.970  0.022 
 H83 #25    O2 #3       3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H83 #25    C2 #5       2.861    0.185    0.434   -0.249    0.000  3.599  0.028 
 H83 #25    C3 #6       2.785    0.463    0.815   -0.352    0.000  3.763  0.025 
 H83 #25    C4 #7       3.270    0.017    0.142   -0.125    0.000  3.763  0.025 
 H83 #25    C6 #9       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H83 #25    C7 #10      2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H83 #25    H71 #20     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H83 #25    H72 #21     3.138   -0.019    0.011   -0.030    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COKROJ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          11
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 H1 #1         5    H2 #2         5    H3 #3         5    H4 #4         5
 H5 #5         5    H6 #6         5    H7 #7         5    H8 #8         5
 H9 #9        28    H10 #10      28    O1 #11       59    N1 #12       65
 C1 #13       64    C2 #14       64    C3 #15       63    C4 #16        1
 N2 #17       62    C5 #18       37    C6 #19       37    C7 #20       37
 C8 #21       37    C9 #22       37    C10 #23      37    N3 #24       40
 O2 #25       32    O3 #26       32    S1 #27       18
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 H1 #1       HC     H2 #2       HC     H3 #3       HC     H4 #4       HC  
 H5 #5       HC     H6 #6       HC     H7 #7       HC     H8 #8       HC  
 H9 #9       HNCC   H10 #10     HNCC   O1 #11      OFUR   N1 #12      N5A 
 C1 #13      C5B    C2 #14      C5B    C3 #15      C5A    C4 #16      CR  
 N2 #17      NM     C5 #18      CB     C6 #19      CB     C7 #20      CB  
 C8 #21      CB     C9 #22      CB     C10 #23     CB     N3 #24      NC=C
 O2 #25      O2S    O3 #26      O2S    S1 #27      SO2N
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 H1 #1      0.150    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 H5 #5      0.150    H6 #6      0.150    H7 #7      0.150    H8 #8      0.150
 H9 #9      0.400    H10 #10    0.400    O1 #11    -0.019    N1 #12    -0.410
 C1 #13    -0.017    C2 #14    -0.150    C3 #15    -0.040    C4 #16     0.180
 N2 #17    -0.234    C5 #18    -0.009    C6 #19    -0.150    C7 #20    -0.150
 C8 #21     0.100    C9 #22    -0.150    C10 #23   -0.150    N3 #24    -0.900
 O2 #25    -0.650    O3 #26    -0.650    S1 #27     0.849
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 H1 #1      0.000    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000    H10 #10    0.000    O1 #11     0.000    N1 #12     0.000
 C1 #13     0.000    C2 #14     0.000    C3 #15     0.000    C4 #16     0.000
 N2 #17    -1.000    C5 #18     0.000    C6 #19     0.000    C7 #20     0.000
 C8 #21     0.000    C9 #22     0.000    C10 #23    0.000    N3 #24     0.000
 O2 #25     0.000    O3 #26     0.000    S1 #27     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.31871
 
 Bond Stretching          2.42572
 Angle Bending           13.31079
 Out-of-Plane Bending     0.80083
 Stretch-Bend            -0.07507
 Bond Torsion
     Rotatable Bonds      3.17103
     Ring Bonds           0.54142
     Total Torsion        3.71245
 Nonbonded
     vdW Repulsion       45.45046
     vdW Attraction     -25.69935
     Net vdW             19.75111
 Electrostatic            6.39288
 
     RMS gradient =  1.64E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 H1 #1      C2 #14         5   64     0      1.079    1.080   -0.001     0.001     5.506
 H2 #2      C4 #16         5    1     0      1.094    1.093    0.001     0.001     4.766
 H3 #3      C4 #16         5    1     0      1.094    1.093    0.001     0.001     4.766
 H4 #4      C4 #16         5    1     0      1.094    1.093    0.001     0.001     4.766
 H5 #5      C6 #19         5   37     0      1.087    1.084    0.003     0.003     5.306
 H6 #6      C7 #20         5   37     0      1.085    1.084    0.001     0.001     5.306
 H7 #7      C9 #22         5   37     0      1.085    1.084    0.001     0.000     5.306
 H8 #8      C10 #23        5   37     0      1.086    1.084    0.002     0.001     5.306
 H9 #9      N3 #24        28   40     0      1.015    1.018   -0.003     0.006     6.576
 H10 #10    N3 #24        28   40     0      1.014    1.018   -0.004     0.007     6.576
 O1 #11     N1 #12        59   65     0      1.381    1.388   -0.007     0.018     4.756
 O1 #11     C3 #15        59   63     0      1.358    1.360   -0.002     0.002     5.787
 N1 #12     C1 #13        65   64     0      1.338    1.335    0.003     0.006     8.258
 C1 #13     C2 #14        64   64     0      1.416    1.418   -0.002     0.001     4.313
 C1 #13     N2 #17        64   62     0      1.375    1.364    0.011     0.057     6.273
 C2 #14     C3 #15        64   63     0      1.371    1.377   -0.006     0.017     7.118
 C3 #15     C4 #16        63    1     0      1.470    1.471   -0.001     0.001     4.481
 N2 #17     S1 #27        62   18     0      1.593    1.570    0.023     0.199     5.510
 C5 #18     C6 #19        37   37     0      1.393    1.374    0.019     0.143     5.573
 C5 #18     C10 #23       37   37     0      1.395    1.374    0.021     0.176     5.573
 C5 #18     S1 #27        37   18     0      1.817    1.770    0.047     0.472     3.281
 C6 #19     C7 #20        37   37     0      1.397    1.374    0.023     0.207     5.573
 C7 #20     C8 #21        37   37     0      1.400    1.374    0.026     0.253     5.573
 C8 #21     C9 #22        37   37     0      1.400    1.374    0.026     0.254     5.573
 C8 #21     N3 #24        37   40     0      1.405    1.398    0.007     0.024     6.168
 C9 #22     C10 #23       37   37     0      1.397    1.374    0.023     0.205     5.573
 O2 #25     S1 #27        32   18     0      1.467    1.450    0.017     0.226    10.748
 O3 #26     S1 #27        32   18     0      1.464    1.450    0.014     0.146    10.748

      TOTAL BOND STRAIN ENERGY =     2.4257


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #11     C3    65   59   63    0     109.376    107.755      1.621      0.100      1.750
 O1   N1 #12     C1    59   65   64    0     106.333    103.452      2.881      0.319      1.788
 N1   C1 #13     C2    65   64   64    0     110.502    113.570     -3.068      0.193      0.916
 N1   C1 #13     N2    65   64   62    0     126.352    121.703      4.649      0.492      1.073
 C2   C1 #13     N2    64   64   62    0     123.144    126.560     -3.416      0.232      0.885
 H1   C2 #14     C1     5   64   64    0     127.781    127.405      0.376      0.002      0.546
 H1   C2 #14     C3     5   64   63    0     127.497    126.170      1.327      0.019      0.501
 C1   C2 #14     C3    64   64   63    0     104.722    108.239     -3.517      0.241      0.866
 O1   C3 #15     C2    59   63   64    0     109.067    110.108     -1.041      0.025      1.035
 O1   C3 #15     C4    59   63    1    0     116.446    115.253      1.193      0.036      1.175
 C2   C3 #15     C4    64   63    1    0     134.488    131.378      3.110      0.153      0.737
 H2   C4 #16     H3     5    1    5    0     108.369    108.836     -0.467      0.002      0.516
 H2   C4 #16     H4     5    1    5    0     108.062    108.836     -0.774      0.007      0.516
 H2   C4 #16     C3     5    1   63    0     110.579    110.467      0.112      0.000      0.621
 H3   C4 #16     H4     5    1    5    0     108.065    108.836     -0.771      0.007      0.516
 H3   C4 #16     C3     5    1   63    0     110.579    110.467      0.112      0.000      0.621
 H4   C4 #16     C3     5    1   63    0     111.084    110.467      0.617      0.005      0.621
 C1   N2 #17     S1    64   62   18    0     121.517    110.366     11.151      3.310      1.317
 C6   C5 #18     C10   37   37   37    0     120.730    119.977      0.753      0.008      0.669
 C6   C5 #18     S1    37   37   18    0     120.269    113.991      6.278      0.850      1.029
 C10  C5 #18     S1    37   37   18    0     118.971    113.991      4.980      0.540      1.029
 H5   C6 #19     C5     5   37   37    0     119.877    120.571     -0.694      0.006      0.563
 H5   C6 #19     C7     5   37   37    0     120.726    120.571      0.155      0.000      0.563
 C5   C6 #19     C7    37   37   37    0     119.378    119.977     -0.599      0.005      0.669
 H6   C7 #20     C6     5   37   37    0     118.612    120.571     -1.959      0.048      0.563
 H6   C7 #20     C8     5   37   37    0     120.708    120.571      0.137      0.000      0.563
 C6   C7 #20     C8    37   37   37    0     120.679    119.977      0.702      0.007      0.669
 C7   C8 #21     C9    37   37   37    0     118.983    119.977     -0.994      0.015      0.669
 C7   C8 #21     N3    37   37   40    0     120.169    121.633     -1.464      0.050      1.045
 C9   C8 #21     N3    37   37   40    0     120.116    121.633     -1.517      0.053      1.045
 H7   C9 #22     C8     5   37   37    0     120.533    120.571     -0.038      0.000      0.563
 H7   C9 #22     C10    5   37   37    0     118.850    120.571     -1.721      0.037      0.563
 C8   C9 #22     C10   37   37   37    0     120.614    119.977      0.637      0.006      0.669
 H8   C10 #23    C5     5   37   37    0     119.888    120.571     -0.683      0.006      0.563
 H8   C10 #23    C9     5   37   37    0     120.706    120.571      0.135      0.000      0.563
 C5   C10 #23    C9    37   37   37    0     119.405    119.977     -0.572      0.005      0.669
 H9   N3 #24     H10   28   40   28    0     112.645    109.160      3.485      0.146      0.560
 H9   N3 #24     C8    28   40   37    0     112.268    110.288      1.980      0.056      0.662
 H10  N3 #24     C8    28   40   37    0     112.432    110.288      2.144      0.066      0.662
 N2   S1 #27     C5    62   18   37    0     108.127    110.665     -2.538      0.169      1.178
 N2   S1 #27     O2    62   18   32    0     112.807    121.426     -8.619      2.289      1.326
 N2   S1 #27     O3    62   18   32    0     116.910    121.426     -4.516      0.611      1.326
 C5   S1 #27     O2    37   18   32    0     100.830    105.280     -4.450      0.670      1.497
 C5   S1 #27     O3    37   18   32    0     103.500    105.280     -1.780      0.105      1.497
 O2   S1 #27     O3    32   18   32    0     112.767    120.924     -8.157      2.419      1.569

     TOTAL ANGLE STRAIN ENERGY =    13.3108


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #11     C3    65   59   63    0     109.376      1.621     -0.007     -0.026      0.874
 C3   O1 #11     N1    63   59   65    0     109.376      1.621     -0.002     -0.007      0.723
 O1   N1 #12     C1    59   65   64    0     106.333      2.881     -0.007     -0.061      1.177
 C1   N1 #12     O1    64   65   59    0     106.333      2.881      0.003      0.014      0.594
 N1   C1 #13     C2    65   64   64    0     110.502     -3.068      0.003     -0.010      0.403
 C2   C1 #13     N1    64   64   65    0     110.502     -3.068     -0.002      0.001      0.079
 N1   C1 #13     N2    65   64   62    0     126.352      4.649      0.003      0.011      0.300
 N2   C1 #13     N1    62   64   65    0     126.352      4.649      0.011      0.040      0.300
 C2   C1 #13     N2    64   64   62    0     123.144     -3.416     -0.002      0.004      0.300
 N2   C1 #13     C2    62   64   64    0     123.144     -3.416      0.011     -0.029      0.300
 H1   C2 #14     C1     5   64   64    0     127.781      0.376     -0.001      0.000      0.085
 C1   C2 #14     H1    64   64    5    0     127.781      0.376     -0.002     -0.001      0.369
 H1   C2 #14     C3     5   64   63    0     127.497      1.327     -0.001      0.000      0.086
 C3   C2 #14     H1    63   64    5    0     127.497      1.327     -0.006     -0.007      0.345
 C1   C2 #14     C3    64   64   63    0     104.722     -3.517     -0.002      0.000      0.030
 C3   C2 #14     C1    63   64   64    0     104.722     -3.517     -0.006      0.011      0.206
 O1   C3 #15     C2    59   63   64    0     109.067     -1.041     -0.002      0.005      0.852
 C2   C3 #15     O1    64   63   59    0     109.067     -1.041     -0.006      0.005      0.332
 O1   C3 #15     C4    59   63    1    0     116.446      1.193     -0.002     -0.002      0.300
 C4   C3 #15     O1     1   63   59    0     116.446      1.193     -0.001     -0.001      0.300
 C2   C3 #15     C4    64   63    1    0     134.488      3.110     -0.006     -0.014      0.300
 C4   C3 #15     C2     1   63   64    0     134.488      3.110     -0.001     -0.003      0.300
 H2   C4 #16     H3     5    1    5    0     108.369     -0.467      0.001      0.000      0.115
 H3   C4 #16     H2     5    1    5    0     108.369     -0.467      0.001      0.000      0.115
 H2   C4 #16     H4     5    1    5    0     108.062     -0.774      0.001      0.000      0.115
 H4   C4 #16     H2     5    1    5    0     108.062     -0.774      0.001      0.000      0.115
 H2   C4 #16     C3     5    1   63    0     110.579      0.112      0.001      0.000      0.100
 C3   C4 #16     H2    63    1    5    0     110.579      0.112     -0.001      0.000      0.300
 H3   C4 #16     H4     5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H4   C4 #16     H3     5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H3   C4 #16     C3     5    1   63    0     110.579      0.112      0.001      0.000      0.100
 C3   C4 #16     H3    63    1    5    0     110.579      0.112     -0.001      0.000      0.300
 H4   C4 #16     C3     5    1   63    0     111.084      0.617      0.001      0.000      0.100
 C3   C4 #16     H4    63    1    5    0     111.084      0.617     -0.001     -0.001      0.300
 C1   N2 #17     S1    64   62   18    0     121.517     11.151      0.011      0.096      0.300
 S1   N2 #17     C1    18   62   64    0     121.517     11.151      0.023      0.321      0.500
 C6   C5 #18     C10   37   37   37    0     120.730      0.753      0.019     -0.015     -0.411
 C10  C5 #18     C6    37   37   37    0     120.730      0.753      0.021     -0.017     -0.411
 C6   C5 #18     S1    37   37   18    0     120.269      6.278      0.019      0.091      0.300
 S1   C5 #18     C6    18   37   37    0     120.269      6.278      0.047      0.369      0.500
 C10  C5 #18     S1    37   37   18    0     118.971      4.980      0.021      0.080      0.300
 S1   C5 #18     C10   18   37   37    0     118.971      4.980      0.047      0.293      0.500
 H5   C6 #19     C5     5   37   37    0     119.877     -0.694      0.003     -0.001      0.279
 C5   C6 #19     H5    37   37    5    0     119.877     -0.694      0.019     -0.008      0.250
 H5   C6 #19     C7     5   37   37    0     120.726      0.155      0.003      0.000      0.279
 C7   C6 #19     H5    37   37    5    0     120.726      0.155      0.023      0.002      0.250
 C5   C6 #19     C7    37   37   37    0     119.378     -0.599      0.019      0.012     -0.411
 C7   C6 #19     C5    37   37   37    0     119.378     -0.599      0.023      0.014     -0.411
 H6   C7 #20     C6     5   37   37    0     118.612     -1.959      0.001     -0.002      0.279
 C6   C7 #20     H6    37   37    5    0     118.612     -1.959      0.023     -0.029      0.250
 H6   C7 #20     C8     5   37   37    0     120.708      0.137      0.001      0.000      0.279
 C8   C7 #20     H6    37   37    5    0     120.708      0.137      0.026      0.002      0.250
 C6   C7 #20     C8    37   37   37    0     120.679      0.702      0.023     -0.017     -0.411
 C8   C7 #20     C6    37   37   37    0     120.679      0.702      0.026     -0.019     -0.411
 C7   C8 #21     C9    37   37   37    0     118.983     -0.994      0.026      0.026     -0.411
 C9   C8 #21     C7    37   37   37    0     118.983     -0.994      0.026      0.026     -0.411
 C7   C8 #21     N3    37   37   40    0     120.169     -1.464      0.026     -0.041      0.429
 N3   C8 #21     C7    40   37   37    0     120.169     -1.464      0.007     -0.024      0.901
 C9   C8 #21     N3    37   37   40    0     120.116     -1.517      0.026     -0.042      0.429
 N3   C8 #21     C9    40   37   37    0     120.116     -1.517      0.007     -0.025      0.901
 H7   C9 #22     C8     5   37   37    0     120.533     -0.038      0.001      0.000      0.279
 C8   C9 #22     H7    37   37    5    0     120.533     -0.038      0.026     -0.001      0.250
 H7   C9 #22     C10    5   37   37    0     118.850     -1.721      0.001     -0.001      0.279
 C10  C9 #22     H7    37   37    5    0     118.850     -1.721      0.023     -0.025      0.250
 C8   C9 #22     C10   37   37   37    0     120.614      0.637      0.026     -0.017     -0.411
 C10  C9 #22     C8    37   37   37    0     120.614      0.637      0.023     -0.015     -0.411
 H8   C10 #23    C5     5   37   37    0     119.888     -0.683      0.002     -0.001      0.279
 C5   C10 #23    H8    37   37    5    0     119.888     -0.683      0.021     -0.009      0.250
 H8   C10 #23    C9     5   37   37    0     120.706      0.135      0.002      0.000      0.279
 C9   C10 #23    H8    37   37    5    0     120.706      0.135      0.023      0.002      0.250
 C5   C10 #23    C9    37   37   37    0     119.405     -0.572      0.021      0.013     -0.411
 C9   C10 #23    C5    37   37   37    0     119.405     -0.572      0.023      0.014     -0.411
 H9   N3 #24     H10   28   40   28    0     112.645      3.485     -0.003     -0.003      0.094
 H10  N3 #24     H9    28   40   28    0     112.645      3.485     -0.004     -0.003      0.094
 H9   N3 #24     C8    28   40   37    0     112.268      1.980     -0.003     -0.003      0.186
 C8   N3 #24     H9    37   40   28    0     112.268      1.980      0.007      0.016      0.423
 H10  N3 #24     C8    28   40   37    0     112.432      2.144     -0.004     -0.004      0.186
 C8   N3 #24     H10   37   40   28    0     112.432      2.144      0.007      0.017      0.423
 N2   S1 #27     C5    62   18   37    0     108.127     -2.538      0.023     -0.044      0.300
 C5   S1 #27     N2    37   18   62    0     108.127     -2.538      0.047     -0.090      0.300
 N2   S1 #27     O2    62   18   32    0     112.807     -8.619      0.023     -0.149      0.300
 O2   S1 #27     N2    32   18   62    0     112.807     -8.619      0.017     -0.113      0.300
 N2   S1 #27     O3    62   18   32    0     116.910     -4.516      0.023     -0.078      0.300
 O3   S1 #27     N2    32   18   62    0     116.910     -4.516      0.014     -0.047      0.300
 C5   S1 #27     O2    37   18   32    0     100.830     -4.450      0.047     -0.157      0.300
 O2   S1 #27     C5    32   18   37    0     100.830     -4.450      0.017     -0.058      0.300
 C5   S1 #27     O3    37   18   32    0     103.500     -1.780      0.047     -0.063      0.300
 O3   S1 #27     C5    32   18   37    0     103.500     -1.780      0.014     -0.019      0.300
 O2   S1 #27     O3    32   18   32    0     112.767     -8.157      0.017     -0.144      0.404
 O3   S1 #27     O2    32   18   32    0     112.767     -8.157      0.014     -0.115      0.404

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0751


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   N2 #17        65 64 64 62         0.338       0.000      0.040
 N1   C1   N2   C2 #14        65 64 62 64        -0.393       0.000      0.040
 C2   C1   N2   N1 #12        64 64 62 65         0.378       0.000      0.040
 H1   C2   C1   C3 #15         5 64 64 63        -0.111       0.000      0.006
 H1   C2   C3   C1 #13         5 64 63 64         0.110       0.000      0.006
 C1   C2   C3   H1 #1         64 64 63  5        -0.091       0.000      0.006
 O1   C3   C2   C4 #16        59 63 64  1         0.000       0.000      0.050
 O1   C3   C4   C2 #14        59 63  1 64         0.000       0.000      0.050
 C2   C3   C4   O1 #11        64 63  1 59         0.000       0.000      0.050
 C6   C5   C10  S1 #27        37 37 37 18         1.717       0.002      0.035
 C6   C5   S1   C10 #23       37 37 18 37        -1.709       0.002      0.035
 C10  C5   S1   C6 #19        37 37 18 37         1.687       0.002      0.035
 H5   C6   C5   C7 #20         5 37 37 37         1.387       0.001      0.015
 H5   C6   C7   C5 #18         5 37 37 37        -1.399       0.001      0.015
 C5   C6   C7   H5 #5         37 37 37  5         1.380       0.001      0.015
 H6   C7   C6   C8 #21         5 37 37 37        -0.326       0.000      0.015
 H6   C7   C8   C6 #19         5 37 37 37         0.333       0.000      0.015
 C6   C7   C8   H6 #6         37 37 37  5        -0.333       0.000      0.015
 C7   C8   C9   N3 #24        37 37 37 40         8.457       0.072      0.046
 C7   C8   N3   C9 #22        37 37 40 37        -8.557       0.074      0.046
 C9   C8   N3   C7 #20        37 37 40 37         8.553       0.074      0.046
 H7   C9   C8   C10 #23        5 37 37 37        -0.541       0.000      0.015
 H7   C9   C10  C8 #21         5 37 37 37         0.532       0.000      0.015
 C8   C9   C10  H7 #7         37 37 37  5        -0.542       0.000      0.015
 H8   C10  C5   C9 #22         5 37 37 37        -0.185       0.000      0.015
 H8   C10  C9   C5 #18         5 37 37 37         0.186       0.000      0.015
 C5   C10  C9   H8 #8         37 37 37  5        -0.184       0.000      0.015
 H9   N3   H10  C8 #21        28 40 28 37        46.705       0.191      0.004
 H9   N3   C8   H10 #10       28 40 37 28       -46.540       0.190      0.004
 H10  N3   C8   H9 #9         28 40 37 28        46.611       0.191      0.004

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.8008


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H1   C2 #14     C1 #13     N1        5  64  64  65     0    -179.999     0.000   0.000   7.000   0.000
 H1   C2 #14     C1 #13     N2        5  64  64  62     0      -0.403     0.000   0.000   7.000   0.000
 H1   C2 #14     C3 #15     O1        5  64  63  59     0    -179.975     0.000   0.000   7.000   0.000
 H1   C2 #14     C3 #15     C4        5  64  63   1     0       0.004     0.000   0.000   7.000   0.000
 H2   C4 #16     C3 #15     O1        5   1  63  59     0     -60.002     0.000   0.000   0.000   0.000
 H2   C4 #16     C3 #15     C2        5   1  63  64     0     120.019     0.000   0.000   0.000   0.000
 H3   C4 #16     C3 #15     O1        5   1  63  59     0      60.033     0.000   0.000   0.000   0.000
 H3   C4 #16     C3 #15     C2        5   1  63  64     0    -119.945     0.000   0.000   0.000   0.000
 H4   C4 #16     C3 #15     O1        5   1  63  59     0    -179.982     0.000   0.000   0.000   0.000
 H4   C4 #16     C3 #15     C2        5   1  63  64     0       0.039     0.000   0.000   0.000   0.000
 H5   C6 #19     C5 #18     C10       5  37  37  37     0    -178.510     0.005   0.000   7.000   0.000
 H5   C6 #19     C5 #18     S1        5  37  37  18     0       3.478     0.026   0.000   7.000   0.000
 H5   C6 #19     C7 #20     H6        5  37  37   5     0       0.904     0.002   0.000   7.000   0.000
 H5   C6 #19     C7 #20     C8        5  37  37  37     0    -178.716     0.004   0.000   7.000   0.000
 H6   C7 #20     C6 #19     C5        5  37  37  37     0    -177.491     0.013   0.000   7.000   0.000
 H6   C7 #20     C8 #21     C9        5  37  37  37     0     175.015     0.053   0.000   7.000   0.000
 H6   C7 #20     C8 #21     N3        5  37  37  40     0       4.809     0.049   0.000   7.000   0.000
 H7   C9 #22     C8 #21     C7        5  37  37  37     0    -175.491     0.043   0.000   7.000   0.000
 H7   C9 #22     C8 #21     N3        5  37  37  40     0      -5.279     0.059   0.000   7.000   0.000
 H7   C9 #22     C10 #23    H8        5  37  37   5     0      -1.598     0.005   0.000   7.000   0.000
 H7   C9 #22     C10 #23    C5        5  37  37  37     0     178.188     0.007   0.000   7.000   0.000
 H8   C10 #23    C5 #18     C6        5  37  37  37     0     179.663     0.000   0.000   7.000   0.000
 H8   C10 #23    C5 #18     S1        5  37  37  18     0      -2.299     0.011   0.000   7.000   0.000
 H8   C10 #23    C9 #22     C8        5  37  37  37     0     177.784     0.010   0.000   7.000   0.000
 H9   N3 #24     C8 #21     C7       28  40  37  37     0     -30.158     2.994   0.715   2.628   3.355
 H9   N3 #24     C8 #21     C9       28  40  37  37     0     159.747     1.195   0.715   2.628   3.355
 H10  N3 #24     C8 #21     C7       28  40  37  37     0    -158.412     1.343   0.715   2.628   3.355
 H10  N3 #24     C8 #21     C9       28  40  37  37     0      31.493     2.926   0.715   2.628   3.355
 O1   N1 #12     C1 #13     C2       59  65  64  64     0      -0.095     0.000   0.000   7.000   0.000
 O1   N1 #12     C1 #13     N2       59  65  64  62     0    -179.675     0.000   0.000   7.000   0.000
 O1   C3 #15     C2 #14     C1       59  63  64  64     0      -0.090     0.000   0.000   7.000   0.000
 N1   O1 #11     C3 #15     C2       65  59  63  64     0       0.036     0.000   0.000   7.000   0.000
 N1   O1 #11     C3 #15     C4       65  59  63   1     0    -179.948     0.000   0.000   7.000   0.000
 N1   C1 #13     C2 #14     C3       65  64  64  63     0       0.116     0.000   0.000   7.000   0.000
 N1   C1 #13     N2 #17     S1       65  64  62  18     0      -1.994     0.004   0.000   3.600   0.000
 C1   N1 #12     O1 #11     C3       64  65  59  63     0       0.037     0.000   0.000   7.000   0.000
 C1   C2 #14     C3 #15     C4       64  64  63   1     0     179.890     0.000   0.000   7.000   0.000
 C1   N2 #17     S1 #27     C5       64  62  18  37     0      63.543     0.004   0.000   0.000   0.500
 C1   N2 #17     S1 #27     O2       64  62  18  32     0     174.161     0.012   0.000   0.000   0.500
 C1   N2 #17     S1 #27     O3       64  62  18  32     0     -52.664     0.018   0.000   0.000   0.500
 C2   C1 #13     N2 #17     S1       64  64  62  18     0     178.475     0.003   0.000   3.600   0.000
 C3   C2 #14     C1 #13     N2       63  64  64  62     0     179.712     0.000   0.000   7.000   0.000
 N2   S1 #27     C5 #18     C6       62  18  37  37     0    -103.676    -1.381   0.000  -1.200  -0.300
 N2   S1 #27     C5 #18     C10      62  18  37  37     0      78.277    -1.214   0.000  -1.200  -0.300
 C5   C6 #19     C7 #20     C8       37  37  37  37     0       2.889     0.018   0.000   7.000   0.000
 C5   C10 #23    C9 #22     C8       37  37  37  37     0      -2.430     0.013   0.000   7.000   0.000
 C6   C5 #18     C10 #23    C9       37  37  37  37     0      -0.125     0.000   0.000   7.000   0.000
 C6   C5 #18     S1 #27     O2       37  37  18  32     0     137.775    -0.945  -0.173  -0.965  -0.610
 C6   C5 #18     S1 #27     O3       37  37  18  32     0      20.959    -0.735  -0.173  -0.965  -0.610
 C6   C7 #20     C8 #21     C9       37  37  37  37     0      -5.372     0.061   0.000   7.000   0.000
 C6   C7 #20     C8 #21     N3       37  37  37  40     0    -175.578     0.042   0.000   7.000   0.000
 C7   C6 #19     C5 #18     C10      37  37  37  37     0      -0.102     0.000   0.000   7.000   0.000
 C7   C6 #19     C5 #18     S1       37  37  37  18     0    -178.113     0.008   0.000   7.000   0.000
 C7   C8 #21     C9 #22     C10      37  37  37  37     0       5.138     0.056   0.000   7.000   0.000
 C9   C10 #23    C5 #18     S1       37  37  37  18     0     177.913     0.009   0.000   7.000   0.000
 C10  C5 #18     S1 #27     O2       37  37  18  32     0     -40.271    -0.704  -0.173  -0.965  -0.610
 C10  C5 #18     S1 #27     O3       37  37  18  32     0    -157.087    -0.347  -0.173  -0.965  -0.610
 C10  C9 #22     C8 #21     N3       37  37  37  40     0     175.350     0.046   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.7125


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.315    19.751    45.450   -25.699     6.393     3.171

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      H1 #1       2.864   -0.020    0.034   -0.055    0.000  2.970  0.022 
 H6 #6      H5 #5       2.472    0.058    0.201   -0.142    2.222  2.970  0.022 
 H8 #8      H7 #7       2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H9 #9      H6 #6       2.416    0.017    0.126   -0.108    8.080  2.792  0.021 
 H10 #10    H7 #7       2.422    0.015    0.122   -0.107    8.060  2.792  0.021 
 O1 #11     H1 #1       3.269   -0.036    0.038   -0.074   -0.215  3.280  0.036 
 O1 #11     H2 #2       2.707    0.119    0.370   -0.252    0.000  3.280  0.036 
 O1 #11     H3 #3       2.707    0.118    0.370   -0.252    0.000  3.280  0.036 
 O1 #11     H4 #4       3.331   -0.036    0.030   -0.065    0.000  3.280  0.036 
 N1 #12     H1 #1       3.304   -0.021    0.077   -0.097   -4.563  3.563  0.030 
 N1 #12     H5 #5       2.923    0.110    0.325   -0.215   -6.864  3.563  0.030 
 C1 #13     H5 #5       3.722   -0.024    0.031   -0.056   -0.227  3.793  0.025 
 C2 #14     H2 #2       3.307    0.014    0.134   -0.120    0.000  3.793  0.025 
 C2 #14     H3 #3       3.306    0.014    0.134   -0.120    0.000  3.793  0.025 
 C2 #14     H4 #4       2.824    0.420    0.751   -0.331    0.000  3.793  0.025 
 C4 #16     H1 #1       3.064    0.042    0.202   -0.160    2.160  3.599  0.028 
 C4 #16     N1 #12      3.600   -0.042    0.200   -0.241   -5.032  3.914  0.070 
 C4 #16     C1 #13      3.670   -0.018    0.245   -0.263   -0.207  4.075  0.067 
 N2 #17     H1 #1       2.845    0.363    0.681   -0.318   -3.021  3.763  0.026 
 N2 #17     H5 #5       3.793   -0.026    0.023   -0.049   -3.034  3.763  0.026 
 N2 #17     H8 #8       3.372   -0.004    0.102   -0.106   -3.407  3.763  0.026 
 N2 #17     O1 #11      3.518   -0.022    0.224   -0.247    0.312  3.889  0.064 
 N2 #17     C3 #15      3.532    0.124    0.538   -0.414    0.651  4.174  0.070 
 C5 #18     H6 #6       3.384   -0.002    0.101   -0.103   -0.098  3.793  0.025 
 C5 #18     H7 #7       3.388   -0.002    0.100   -0.103   -0.098  3.793  0.025 
 C5 #18     N1 #12      3.257    0.377    0.940   -0.563    0.370  4.055  0.068 
 C5 #18     C1 #13      3.291    0.552    1.204   -0.653    0.012  4.193  0.068 
 C5 #18     C2 #14      4.595   -0.054    0.021   -0.074    0.097  4.193  0.068 
 C6 #19     H7 #7       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 C6 #19     H8 #8       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 C6 #19     O1 #11      4.391   -0.044    0.014   -0.057    0.214  3.916  0.061 
 C6 #19     N1 #12      3.252    0.387    0.956   -0.569    6.180  4.055  0.068 
 C6 #19     C1 #13      3.811   -0.029    0.224   -0.253    0.222  4.193  0.068 
 C6 #19     N2 #17      3.700    0.005    0.312   -0.306    2.332  4.174  0.070 
 C7 #20     H7 #7       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 C7 #20     H8 #8       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 C7 #20     H9 #9       2.569    0.449    0.836   -0.387   -5.707  3.403  0.031 
 C7 #20     H10 #10     3.268   -0.029    0.052   -0.082   -4.503  3.403  0.031 
 C7 #20     N1 #12      4.291   -0.061    0.033   -0.094    4.701  4.055  0.068 
 C8 #21     H5 #5       3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 C8 #21     H8 #8       3.416   -0.007    0.091   -0.097    1.078  3.793  0.025 
 C8 #21     C5 #18      2.796    3.949    5.798   -1.849   -0.079  4.193  0.068 
 C9 #22     H5 #5       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 C9 #22     H6 #6       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 C9 #22     H9 #9       3.270   -0.029    0.052   -0.081   -4.501  3.403  0.031 
 C9 #22     H10 #10     2.575    0.433    0.814   -0.381   -5.692  3.403  0.031 
 C9 #22     N2 #17      4.734   -0.048    0.013   -0.061    2.437  4.174  0.070 
 C9 #22     C6 #19      2.793    3.980    5.838   -1.858    1.971  4.193  0.068 
 C10 #23    H5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 C10 #23    H6 #6       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 C10 #23    N1 #12      4.295   -0.061    0.032   -0.093    4.697  4.055  0.068 
 C10 #23    C1 #13      4.108   -0.067    0.088   -0.155    0.206  4.193  0.068 
 C10 #23    N2 #17      3.459    0.210    0.684   -0.474    2.493  4.174  0.070 
 C10 #23    C7 #20      2.792    4.002    5.866   -1.865    1.972  4.193  0.068 
 N3 #24     H6 #6       2.677    0.453    0.832   -0.379  -12.331  3.563  0.030 
 N3 #24     H7 #7       2.673    0.462    0.844   -0.382  -12.348  3.563  0.030 
 N3 #24     C5 #18      4.197   -0.065    0.044   -0.108    0.633  4.055  0.068 
 N3 #24     C6 #19      3.712   -0.036    0.206   -0.242    8.938  4.055  0.068 
 N3 #24     C10 #23     3.711   -0.036    0.206   -0.242    8.940  4.055  0.068 
 O2 #25     H8 #8       2.630    0.303    0.646   -0.343  -12.082  3.368  0.034 
 O2 #25     C1 #13      3.829   -0.062    0.097   -0.159    0.718  3.955  0.064 
 O2 #25     C6 #19      3.729   -0.054    0.135   -0.189    6.426  3.955  0.064 
 O2 #25     C9 #22      4.260   -0.054    0.025   -0.079    7.511  3.955  0.064 
 O2 #25     C10 #23     2.924    1.208    2.118   -0.910    8.166  3.955  0.064 
 O3 #26     H5 #5       2.525    0.539    0.985   -0.445  -12.574  3.368  0.034 
 O3 #26     N1 #12      3.144    0.183    0.650   -0.467   27.685  3.767  0.072 
 O3 #26     C1 #13      3.173    0.364    0.901   -0.538    0.864  3.955  0.064 
 O3 #26     C2 #14      4.523   -0.042    0.011   -0.053    7.079  3.955  0.064 
 O3 #26     C6 #19      2.909    1.288    2.228   -0.940    8.208  3.955  0.064 
 O3 #26     C7 #20      4.286   -0.053    0.023   -0.076    7.468  3.955  0.064 
 O3 #26     C10 #23     3.841   -0.062    0.093   -0.156    6.241  3.955  0.064 
 S1 #27     H5 #5       2.919    0.313    0.769   -0.456   10.683  3.643  0.054 
 S1 #27     H8 #8       2.890    0.371    0.857   -0.487   10.788  3.643  0.054 
 S1 #27     O1 #11      4.364   -0.082    0.020   -0.102   -1.220  3.784  0.130 
 S1 #27     N1 #12      3.015    1.674    3.256   -1.582  -28.271  3.945  0.138 
 S1 #27     C2 #14      3.920   -0.122    0.236   -0.358   -7.990  4.100  0.133 
 S1 #27     C3 #15      4.775   -0.080    0.018   -0.098   -2.337  4.100  0.133 
 S1 #27     C7 #20      4.090   -0.133    0.138   -0.271   -7.661  4.100  0.133 
 S1 #27     C8 #21      4.611   -0.095    0.029   -0.123    6.049  4.100  0.133 
 S1 #27     C9 #22      4.080   -0.133    0.142   -0.276   -7.681  4.100  0.133 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COLZUY

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           7
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          10
      PI PAIR ON SP2-N          15
 SUBRING  3 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    C1 #2         1    C2 #3         1    N1 #4         8
 C3 #5         1    C4 #6         1    N2 #7         8    C5 #8         1
 C6 #9         1    N2B #10       8    C4B #11       1    P1B #12      26
 C5B #13       1    C3B #14       1    N1B #15       8    C6B #16       1
 C1B #17       1    C2B #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 H15 #33       5    H16 #34       5    H17 #35       5    H18 #36       5
 H19 #37       5    H20 #38       5    H21 #39       5    H22 #40       5
 H23 #41       5    H24 #42       5    H25 #43       5    H26 #44       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      C1 #2       CR     C2 #3       CR     N1 #4       NR  
 C3 #5       CR     C4 #6       CR     N2 #7       NR     C5 #8       CR  
 C6 #9       CR     N2B #10     NR     C4B #11     CR     P1B #12     P   
 C5B #13     CR     C3B #14     CR     N1B #15     NR     C6B #16     CR  
 C1B #17     CR     C2B #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 H15 #33     HC     H16 #34     HC     H17 #35     HC     H18 #36     HC  
 H19 #37     HC     H20 #38     HC     H21 #39     HC     H22 #40     HC  
 H23 #41     HC     H24 #42     HC     H25 #43     HC     H26 #44     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.055    C1 #2      0.000    C2 #3      0.270    N1 #4     -0.651
 C3 #5      0.270    C4 #6      0.270    N2 #7     -0.651    C5 #8      0.270
 C6 #9      0.167    N2B #10   -0.651    C4B #11    0.270    P1B #12    0.055
 C5B #13    0.270    C3B #14    0.270    N1B #15   -0.651    C6B #16    0.167
 C1B #17    0.000    C2B #18    0.270    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    C1 #2      0.000    C2 #3      0.000    N1 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N2 #7      0.000    C5 #8      0.000
 C6 #9      0.000    N2B #10    0.000    C4B #11    0.000    P1B #12    0.000
 C5B #13    0.000    C3B #14    0.000    N1B #15    0.000    C6B #16    0.000
 C1B #17    0.000    C2B #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.67995
 
 Bond Stretching          3.45059
 Angle Bending           31.74899
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.42436
 Bond Torsion
     Rotatable Bonds      0.17843
     Ring Bonds         -17.03318
     Total Torsion      -16.85475
 Nonbonded
     vdW Repulsion       96.70803
     vdW Attraction     -62.78928
     Net vdW             33.91876
 Electrostatic           -9.00800
 
     RMS gradient =  1.58E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      N1 #4         26    8     0      1.678    1.699   -0.021     0.134     4.027
 P1 #1      N2 #7         26    8     0      1.693    1.699   -0.006     0.010     4.027
 P1 #1      C6 #9         26    1     0      1.830    1.830    0.000     0.000     2.790
 C1 #2      C2 #3          1    1     0      1.534    1.508    0.026     0.202     4.258
 C1 #2      C5 #8          1    1     0      1.533    1.508    0.025     0.186     4.258
 C1 #2      H1 #19         1    5     0      1.097    1.093    0.004     0.006     4.766
 C1 #2      H2 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #3      N1 #4          1    8     0      1.455    1.451    0.004     0.005     5.084
 C2 #3      H3 #21         1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #3      H4 #22         1    5     0      1.097    1.093    0.004     0.006     4.766
 N1 #4      C3 #5          8    1     0      1.461    1.451    0.010     0.033     5.084
 C3 #5      C4 #6          1    1     0      1.560    1.508    0.052     0.746     4.258
 C3 #5      H5 #23         1    5     0      1.099    1.093    0.006     0.012     4.766
 C3 #5      H6 #24         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #6      N2B #10        1    8     0      1.478    1.451    0.027     0.247     5.084
 C4 #6      H7 #25         1    5     0      1.099    1.093    0.006     0.011     4.766
 C4 #6      H8 #26         1    5     0      1.099    1.093    0.006     0.014     4.766
 N2 #7      C5 #8          8    1     0      1.467    1.451    0.016     0.086     5.084
 N2 #7      C4B #11        8    1     0      1.478    1.451    0.027     0.246     5.084
 C5 #8      H9 #27         1    5     0      1.098    1.093    0.005     0.009     4.766
 C5 #8      H10 #28        1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #9      H11 #29        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #9      H12 #30        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H13 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 N2B #10    P1B #12        8   26     0      1.693    1.699   -0.006     0.010     4.027
 N2B #10    C5B #13        8    1     0      1.467    1.451    0.016     0.086     5.084
 C4B #11    C3B #14        1    1     0      1.560    1.508    0.052     0.746     4.258
 C4B #11    H14 #32        1    5     0      1.099    1.093    0.006     0.011     4.766
 C4B #11    H15 #33        1    5     0      1.099    1.093    0.006     0.014     4.766
 P1B #12    N1B #15       26    8     0      1.678    1.699   -0.021     0.134     4.027
 P1B #12    C6B #16       26    1     0      1.830    1.830    0.000     0.000     2.790
 C5B #13    C1B #17        1    1     0      1.533    1.508    0.025     0.186     4.258
 C5B #13    H16 #34        1    5     0      1.098    1.093    0.005     0.009     4.766
 C5B #13    H17 #35        1    5     0      1.098    1.093    0.005     0.008     4.766
 C3B #14    N1B #15        1    8     0      1.461    1.451    0.010     0.033     5.084
 C3B #14    H18 #36        1    5     0      1.099    1.093    0.006     0.012     4.766
 C3B #14    H19 #37        1    5     0      1.098    1.093    0.005     0.007     4.766
 N1B #15    C2B #18        8    1     0      1.455    1.451    0.004     0.005     5.084
 C6B #16    H20 #38        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6B #16    H21 #39        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6B #16    H22 #40        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1B #17    C2B #18        1    1     0      1.534    1.508    0.026     0.202     4.258
 C1B #17    H23 #41        1    5     0      1.097    1.093    0.004     0.005     4.766
 C1B #17    H24 #42        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2B #18    H25 #43        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2B #18    H26 #44        1    5     0      1.097    1.093    0.004     0.006     4.766

      TOTAL BOND STRAIN ENERGY =     3.4506


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      N2     8   26    8    0     102.816    105.662     -2.846      0.215      1.189
 N1   P1 #1      C6     8   26    1    0     102.166     96.331      5.835      0.904      1.263
 N2   P1 #1      C6     8   26    1    0     101.984     96.331      5.653      0.850      1.263
 C2   C1 #2      C5     1    1    1    0     113.510    109.608      3.902      0.276      0.851
 C2   C1 #2      H1     1    1    5    0     108.672    110.549     -1.877      0.050      0.636
 C2   C1 #2      H2     1    1    5    0     109.854    110.549     -0.695      0.007      0.636
 C5   C1 #2      H1     1    1    5    0     108.761    110.549     -1.788      0.045      0.636
 C5   C1 #2      H2     1    1    5    0     109.949    110.549     -0.600      0.005      0.636
 H1   C1 #2      H2     5    1    5    0     105.790    108.836     -3.046      0.107      0.516
 C1   C2 #3      N1     1    1    8    0     112.143    108.290      3.853      0.246      0.777
 C1   C2 #3      H3     1    1    5    0     107.262    110.549     -3.287      0.154      0.636
 C1   C2 #3      H4     1    1    5    0     109.857    110.549     -0.692      0.007      0.636
 N1   C2 #3      H3     8    1    5    0     111.548    110.297      1.251      0.022      0.653
 N1   C2 #3      H4     8    1    5    0     110.346    110.297      0.049      0.000      0.653
 H3   C2 #3      H4     5    1    5    0     105.427    108.836     -3.409      0.135      0.516
 P1   N1 #4      C2    26    8    1    0     120.529    112.630      7.899      1.197      0.926
 P1   N1 #4      C3    26    8    1    0     120.927    112.630      8.297      1.316      0.926
 C2   N1 #4      C3     1    8    1    0     116.400    107.018      9.382      1.966      1.090
 N1   C3 #5      C4     8    1    1    0     116.377    108.290      8.087      1.051      0.777
 N1   C3 #5      H5     8    1    5    0     108.479    110.297     -1.818      0.048      0.653
 N1   C3 #5      H6     8    1    5    0     111.502    110.297      1.205      0.021      0.653
 C4   C3 #5      H5     1    1    5    0     107.904    110.549     -2.645      0.099      0.636
 C4   C3 #5      H6     1    1    5    0     107.592    110.549     -2.957      0.124      0.636
 H5   C3 #5      H6     5    1    5    0     104.253    108.836     -4.583      0.245      0.516
 C3   C4 #6      N2B    1    1    8    0     120.714    108.290     12.424      2.401      0.777
 C3   C4 #6      H7     1    1    5    0     108.847    110.549     -1.702      0.041      0.636
 C3   C4 #6      H8     1    1    5    0     106.518    110.549     -4.031      0.233      0.636
 N2B  C4 #6      H7     8    1    5    0     109.014    110.297     -1.283      0.024      0.653
 N2B  C4 #6      H8     8    1    5    0     107.087    110.297     -3.210      0.151      0.653
 H7   C4 #6      H8     5    1    5    0     103.242    108.836     -5.594      0.368      0.516
 P1   N2 #7      C5    26    8    1    0     117.741    112.630      5.111      0.511      0.926
 P1   N2 #7      C4B   26    8    1    0     116.997    112.630      4.367      0.375      0.926
 C5   N2 #7      C4B    1    8    1    0     114.128    107.018      7.110      1.148      1.090
 C1   C5 #8      N2     1    1    8    0     115.852    108.290      7.562      0.923      0.777
 C1   C5 #8      H9     1    1    5    0     108.122    110.549     -2.427      0.083      0.636
 C1   C5 #8      H10    1    1    5    0     108.911    110.549     -1.638      0.038      0.636
 N2   C5 #8      H9     8    1    5    0     108.424    110.297     -1.873      0.051      0.653
 N2   C5 #8      H10    8    1    5    0     110.684    110.297      0.387      0.002      0.653
 H9   C5 #8      H10    5    1    5    0     104.173    108.836     -4.663      0.254      0.516
 P1   C6 #9      H11   26    1    5    0     114.158    111.172      2.986      0.089      0.466
 P1   C6 #9      H12   26    1    5    0     109.992    111.172     -1.180      0.014      0.466
 P1   C6 #9      H13   26    1    5    0     110.006    111.172     -1.166      0.014      0.466
 H11  C6 #9      H12    5    1    5    0     107.529    108.836     -1.307      0.019      0.516
 H11  C6 #9      H13    5    1    5    0     107.538    108.836     -1.298      0.019      0.516
 H12  C6 #9      H13    5    1    5    0     107.358    108.836     -1.478      0.025      0.516
 C4   N2B #10    P1B    1    8   26    0     117.000    112.630      4.370      0.376      0.926
 C4   N2B #10    C5B    1    8    1    0     114.125    107.018      7.107      1.147      1.090
 P1B  N2B #10    C5B   26    8    1    0     117.742    112.630      5.112      0.511      0.926
 N2   C4B #11    C3B    8    1    1    0     120.716    108.290     12.426      2.402      0.777
 N2   C4B #11    H14    8    1    5    0     109.016    110.297     -1.281      0.024      0.653
 N2   C4B #11    H15    8    1    5    0     107.084    110.297     -3.213      0.151      0.653
 C3B  C4B #11    H14    1    1    5    0     108.849    110.549     -1.700      0.041      0.636
 C3B  C4B #11    H15    1    1    5    0     106.516    110.549     -4.033      0.233      0.636
 H14  C4B #11    H15    5    1    5    0     103.241    108.836     -5.595      0.368      0.516
 N2B  P1B #12    N1B    8   26    8    0     102.815    105.662     -2.847      0.215      1.189
 N2B  P1B #12    C6B    8   26    1    0     101.984     96.331      5.653      0.850      1.263
 N1B  P1B #12    C6B    8   26    1    0     102.165     96.331      5.834      0.904      1.263
 N2B  C5B #13    C1B    8    1    1    0     115.853    108.290      7.563      0.923      0.777
 N2B  C5B #13    H16    8    1    5    0     108.423    110.297     -1.874      0.051      0.653
 N2B  C5B #13    H17    8    1    5    0     110.684    110.297      0.388      0.002      0.653
 C1B  C5B #13    H16    1    1    5    0     108.122    110.549     -2.427      0.084      0.636
 C1B  C5B #13    H17    1    1    5    0     108.910    110.549     -1.639      0.038      0.636
 H16  C5B #13    H17    5    1    5    0     104.173    108.836     -4.663      0.254      0.516
 C4B  C3B #14    N1B    1    1    8    0     116.373    108.290      8.083      1.050      0.777
 C4B  C3B #14    H18    1    1    5    0     107.907    110.549     -2.642      0.099      0.636
 C4B  C3B #14    H19    1    1    5    0     107.594    110.549     -2.955      0.124      0.636
 N1B  C3B #14    H18    8    1    5    0     108.476    110.297     -1.821      0.048      0.653
 N1B  C3B #14    H19    8    1    5    0     111.502    110.297      1.205      0.021      0.653
 H18  C3B #14    H19    5    1    5    0     104.256    108.836     -4.580      0.245      0.516
 P1B  N1B #15    C3B   26    8    1    0     120.927    112.630      8.297      1.317      0.926
 P1B  N1B #15    C2B   26    8    1    0     120.528    112.630      7.898      1.197      0.926
 C3B  N1B #15    C2B    1    8    1    0     116.400    107.018      9.382      1.965      1.090
 P1B  C6B #16    H20   26    1    5    0     114.160    111.172      2.988      0.089      0.466
 P1B  C6B #16    H21   26    1    5    0     110.007    111.172     -1.165      0.014      0.466
 P1B  C6B #16    H22   26    1    5    0     109.991    111.172     -1.181      0.014      0.466
 H20  C6B #16    H21    5    1    5    0     107.539    108.836     -1.297      0.019      0.516
 H20  C6B #16    H22    5    1    5    0     107.529    108.836     -1.307      0.020      0.516
 H21  C6B #16    H22    5    1    5    0     107.358    108.836     -1.478      0.025      0.516
 C5B  C1B #17    C2B    1    1    1    0     113.507    109.608      3.899      0.276      0.851
 C5B  C1B #17    H23    1    1    5    0     108.759    110.549     -1.790      0.045      0.636
 C5B  C1B #17    H24    1    1    5    0     109.947    110.549     -0.602      0.005      0.636
 C2B  C1B #17    H23    1    1    5    0     108.674    110.549     -1.875      0.050      0.636
 C2B  C1B #17    H24    1    1    5    0     109.855    110.549     -0.694      0.007      0.636
 H23  C1B #17    H24    5    1    5    0     105.795    108.836     -3.041      0.107      0.516
 N1B  C2B #18    C1B    8    1    1    0     112.145    108.290      3.855      0.246      0.777
 N1B  C2B #18    H25    8    1    5    0     111.549    110.297      1.252      0.022      0.653
 N1B  C2B #18    H26    8    1    5    0     110.350    110.297      0.053      0.000      0.653
 C1B  C2B #18    H25    1    1    5    0     107.260    110.549     -3.289      0.154      0.636
 C1B  C2B #18    H26    1    1    5    0     109.852    110.549     -0.697      0.007      0.636
 H25  C2B #18    H26    5    1    5    0     105.428    108.836     -3.408      0.135      0.516

     TOTAL ANGLE STRAIN ENERGY =    31.7490


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      N2     8   26    8    0     102.816     -2.846     -0.021      0.045      0.300
 N2   P1 #1      N1     8   26    8    0     102.816     -2.846     -0.006      0.012      0.300
 N1   P1 #1      C6     8   26    1    0     102.166      5.835     -0.021     -0.093      0.300
 C6   P1 #1      N1     1   26    8    0     102.166      5.835      0.000     -0.002      0.300
 N2   P1 #1      C6     8   26    1    0     101.984      5.653     -0.006     -0.025      0.300
 C6   P1 #1      N2     1   26    8    0     101.984      5.653      0.000     -0.002      0.300
 C2   C1 #2      C5     1    1    1    0     113.510      3.902      0.026      0.053      0.206
 C5   C1 #2      C2     1    1    1    0     113.510      3.902      0.025      0.051      0.206
 C2   C1 #2      H1     1    1    5    0     108.672     -1.877      0.026     -0.028      0.227
 H1   C1 #2      C2     5    1    1    0     108.672     -1.877      0.004     -0.001      0.070
 C2   C1 #2      H2     1    1    5    0     109.854     -0.695      0.026     -0.010      0.227
 H2   C1 #2      C2     5    1    1    0     109.854     -0.695      0.000      0.000      0.070
 C5   C1 #2      H1     1    1    5    0     108.761     -1.788      0.025     -0.026      0.227
 H1   C1 #2      C5     5    1    1    0     108.761     -1.788      0.004     -0.001      0.070
 C5   C1 #2      H2     1    1    5    0     109.949     -0.600      0.025     -0.009      0.227
 H2   C1 #2      C5     5    1    1    0     109.949     -0.600      0.000      0.000      0.070
 H1   C1 #2      H2     5    1    5    0     105.790     -3.046      0.004     -0.004      0.115
 H2   C1 #2      H1     5    1    5    0     105.790     -3.046      0.000      0.000      0.115
 C1   C2 #3      N1     1    1    8    0     112.143      3.853      0.026      0.035      0.136
 N1   C2 #3      C1     8    1    1    0     112.143      3.853      0.004      0.010      0.282
 C1   C2 #3      H3     1    1    5    0     107.262     -3.287      0.026     -0.049      0.227
 H3   C2 #3      C1     5    1    1    0     107.262     -3.287      0.003     -0.002      0.070
 C1   C2 #3      H4     1    1    5    0     109.857     -0.692      0.026     -0.010      0.227
 H4   C2 #3      C1     5    1    1    0     109.857     -0.692      0.004     -0.001      0.070
 N1   C2 #3      H3     8    1    5    0     111.548      1.251      0.004      0.004      0.358
 H3   C2 #3      N1     5    1    8    0     111.548      1.251      0.003      0.000      0.027
 N1   C2 #3      H4     8    1    5    0     110.346      0.049      0.004      0.000      0.358
 H4   C2 #3      N1     5    1    8    0     110.346      0.049      0.004      0.000      0.027
 H3   C2 #3      H4     5    1    5    0     105.427     -3.409      0.003     -0.003      0.115
 H4   C2 #3      H3     5    1    5    0     105.427     -3.409      0.004     -0.004      0.115
 P1   N1 #4      C2    26    8    1    0     120.529      7.899     -0.021     -0.209      0.500
 C2   N1 #4      P1     1    8   26    0     120.529      7.899      0.004      0.022      0.300
 P1   N1 #4      C3    26    8    1    0     120.927      8.297     -0.021     -0.219      0.500
 C3   N1 #4      P1     1    8   26    0     120.927      8.297      0.010      0.060      0.300
 C2   N1 #4      C3     1    8    1    0     116.400      9.382      0.004      0.027      0.312
 C3   N1 #4      C2     1    8    1    0     116.400      9.382      0.010      0.070      0.312
 N1   C3 #5      C4     8    1    1    0     116.377      8.087      0.010      0.055      0.282
 C4   C3 #5      N1     1    1    8    0     116.377      8.087      0.052      0.143      0.136
 N1   C3 #5      H5     8    1    5    0     108.479     -1.818      0.010     -0.016      0.358
 H5   C3 #5      N1     5    1    8    0     108.479     -1.818      0.006     -0.001      0.027
 N1   C3 #5      H6     8    1    5    0     111.502      1.205      0.010      0.010      0.358
 H6   C3 #5      N1     5    1    8    0     111.502      1.205      0.005      0.000      0.027
 C4   C3 #5      H5     1    1    5    0     107.904     -2.645      0.052     -0.078      0.227
 H5   C3 #5      C4     5    1    1    0     107.904     -2.645      0.006     -0.003      0.070
 C4   C3 #5      H6     1    1    5    0     107.592     -2.957      0.052     -0.088      0.227
 H6   C3 #5      C4     5    1    1    0     107.592     -2.957      0.005     -0.002      0.070
 H5   C3 #5      H6     5    1    5    0     104.253     -4.583      0.006     -0.008      0.115
 H6   C3 #5      H5     5    1    5    0     104.253     -4.583      0.005     -0.006      0.115
 C3   C4 #6      N2B    1    1    8    0     120.714     12.424      0.052      0.220      0.136
 N2B  C4 #6      C3     8    1    1    0     120.714     12.424      0.027      0.235      0.282
 C3   C4 #6      H7     1    1    5    0     108.847     -1.702      0.052     -0.050      0.227
 H7   C4 #6      C3     5    1    1    0     108.847     -1.702      0.006     -0.002      0.070
 C3   C4 #6      H8     1    1    5    0     106.518     -4.031      0.052     -0.119      0.227
 H8   C4 #6      C3     5    1    1    0     106.518     -4.031      0.006     -0.005      0.070
 N2B  C4 #6      H7     8    1    5    0     109.014     -1.283      0.027     -0.031      0.358
 H7   C4 #6      N2B    5    1    8    0     109.014     -1.283      0.006     -0.001      0.027
 N2B  C4 #6      H8     8    1    5    0     107.087     -3.210      0.027     -0.077      0.358
 H8   C4 #6      N2B    5    1    8    0     107.087     -3.210      0.006     -0.001      0.027
 H7   C4 #6      H8     5    1    5    0     103.242     -5.594      0.006     -0.009      0.115
 H8   C4 #6      H7     5    1    5    0     103.242     -5.594      0.006     -0.010      0.115
 P1   N2 #7      C5    26    8    1    0     117.741      5.111     -0.006     -0.037      0.500
 C5   N2 #7      P1     1    8   26    0     117.741      5.111      0.016      0.060      0.300
 P1   N2 #7      C4B   26    8    1    0     116.997      4.367     -0.006     -0.032      0.500
 C4B  N2 #7      P1     1    8   26    0     116.997      4.367      0.027      0.088      0.300
 C5   N2 #7      C4B    1    8    1    0     114.128      7.110      0.016      0.087      0.312
 C4B  N2 #7      C5     1    8    1    0     114.128      7.110      0.027      0.148      0.312
 C1   C5 #8      N2     1    1    8    0     115.852      7.562      0.025      0.065      0.136
 N2   C5 #8      C1     8    1    1    0     115.852      7.562      0.016      0.083      0.282
 C1   C5 #8      H9     1    1    5    0     108.122     -2.427      0.025     -0.035      0.227
 H9   C5 #8      C1     5    1    1    0     108.122     -2.427      0.005     -0.002      0.070
 C1   C5 #8      H10    1    1    5    0     108.911     -1.638      0.025     -0.024      0.227
 H10  C5 #8      C1     5    1    1    0     108.911     -1.638      0.005     -0.001      0.070
 N2   C5 #8      H9     8    1    5    0     108.424     -1.873      0.016     -0.026      0.358
 H9   C5 #8      N2     5    1    8    0     108.424     -1.873      0.005     -0.001      0.027
 N2   C5 #8      H10    8    1    5    0     110.684      0.387      0.016      0.005      0.358
 H10  C5 #8      N2     5    1    8    0     110.684      0.387      0.005      0.000      0.027
 H9   C5 #8      H10    5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 H10  C5 #8      H9     5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 P1   C6 #9      H11   26    1    5    0     114.158      2.986      0.000     -0.001      0.350
 H11  C6 #9      P1     5    1   26    0     114.158      2.986      0.000      0.000      0.050
 P1   C6 #9      H12   26    1    5    0     109.992     -1.180      0.000      0.000      0.350
 H12  C6 #9      P1     5    1   26    0     109.992     -1.180      0.002      0.000      0.050
 P1   C6 #9      H13   26    1    5    0     110.006     -1.166      0.000      0.000      0.350
 H13  C6 #9      P1     5    1   26    0     110.006     -1.166      0.002      0.000      0.050
 H11  C6 #9      H12    5    1    5    0     107.529     -1.307      0.000      0.000      0.115
 H12  C6 #9      H11    5    1    5    0     107.529     -1.307      0.002     -0.001      0.115
 H11  C6 #9      H13    5    1    5    0     107.538     -1.298      0.000      0.000      0.115
 H13  C6 #9      H11    5    1    5    0     107.538     -1.298      0.002     -0.001      0.115
 H12  C6 #9      H13    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 H13  C6 #9      H12    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 C4   N2B #10    P1B    1    8   26    0     117.000      4.370      0.027      0.088      0.300
 P1B  N2B #10    C4    26    8    1    0     117.000      4.370     -0.006     -0.032      0.500
 C4   N2B #10    C5B    1    8    1    0     114.125      7.107      0.027      0.149      0.312
 C5B  N2B #10    C4     1    8    1    0     114.125      7.107      0.016      0.087      0.312
 P1B  N2B #10    C5B   26    8    1    0     117.742      5.112     -0.006     -0.037      0.500
 C5B  N2B #10    P1B    1    8   26    0     117.742      5.112      0.016      0.060      0.300
 N2   C4B #11    C3B    8    1    1    0     120.716     12.426      0.027      0.234      0.282
 C3B  C4B #11    N2     1    1    8    0     120.716     12.426      0.052      0.220      0.136
 N2   C4B #11    H14    8    1    5    0     109.016     -1.281      0.027     -0.031      0.358
 H14  C4B #11    N2     5    1    8    0     109.016     -1.281      0.006     -0.001      0.027
 N2   C4B #11    H15    8    1    5    0     107.084     -3.213      0.027     -0.077      0.358
 H15  C4B #11    N2     5    1    8    0     107.084     -3.213      0.006     -0.001      0.027
 C3B  C4B #11    H14    1    1    5    0     108.849     -1.700      0.052     -0.050      0.227
 H14  C4B #11    C3B    5    1    1    0     108.849     -1.700      0.006     -0.002      0.070
 C3B  C4B #11    H15    1    1    5    0     106.516     -4.033      0.052     -0.119      0.227
 H15  C4B #11    C3B    5    1    1    0     106.516     -4.033      0.006     -0.005      0.070
 H14  C4B #11    H15    5    1    5    0     103.241     -5.595      0.006     -0.009      0.115
 H15  C4B #11    H14    5    1    5    0     103.241     -5.595      0.006     -0.010      0.115
 N2B  P1B #12    N1B    8   26    8    0     102.815     -2.847     -0.006      0.012      0.300
 N1B  P1B #12    N2B    8   26    8    0     102.815     -2.847     -0.021      0.045      0.300
 N2B  P1B #12    C6B    8   26    1    0     101.984      5.653     -0.006     -0.025      0.300
 C6B  P1B #12    N2B    1   26    8    0     101.984      5.653      0.000     -0.002      0.300
 N1B  P1B #12    C6B    8   26    1    0     102.165      5.834     -0.021     -0.093      0.300
 C6B  P1B #12    N1B    1   26    8    0     102.165      5.834      0.000     -0.002      0.300
 N2B  C5B #13    C1B    8    1    1    0     115.853      7.563      0.016      0.083      0.282
 C1B  C5B #13    N2B    1    1    8    0     115.853      7.563      0.025      0.065      0.136
 N2B  C5B #13    H16    8    1    5    0     108.423     -1.874      0.016     -0.026      0.358
 H16  C5B #13    N2B    5    1    8    0     108.423     -1.874      0.005     -0.001      0.027
 N2B  C5B #13    H17    8    1    5    0     110.684      0.388      0.016      0.005      0.358
 H17  C5B #13    N2B    5    1    8    0     110.684      0.388      0.005      0.000      0.027
 C1B  C5B #13    H16    1    1    5    0     108.122     -2.427      0.025     -0.035      0.227
 H16  C5B #13    C1B    5    1    1    0     108.122     -2.427      0.005     -0.002      0.070
 C1B  C5B #13    H17    1    1    5    0     108.910     -1.639      0.025     -0.024      0.227
 H17  C5B #13    C1B    5    1    1    0     108.910     -1.639      0.005     -0.001      0.070
 H16  C5B #13    H17    5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 H17  C5B #13    H16    5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 C4B  C3B #14    N1B    1    1    8    0     116.373      8.083      0.052      0.143      0.136
 N1B  C3B #14    C4B    8    1    1    0     116.373      8.083      0.010      0.055      0.282
 C4B  C3B #14    H18    1    1    5    0     107.907     -2.642      0.052     -0.078      0.227
 H18  C3B #14    C4B    5    1    1    0     107.907     -2.642      0.006     -0.003      0.070
 C4B  C3B #14    H19    1    1    5    0     107.594     -2.955      0.052     -0.088      0.227
 H19  C3B #14    C4B    5    1    1    0     107.594     -2.955      0.005     -0.002      0.070
 N1B  C3B #14    H18    8    1    5    0     108.476     -1.821      0.010     -0.016      0.358
 H18  C3B #14    N1B    5    1    8    0     108.476     -1.821      0.006     -0.001      0.027
 N1B  C3B #14    H19    8    1    5    0     111.502      1.205      0.010      0.010      0.358
 H19  C3B #14    N1B    5    1    8    0     111.502      1.205      0.005      0.000      0.027
 H18  C3B #14    H19    5    1    5    0     104.256     -4.580      0.006     -0.008      0.115
 H19  C3B #14    H18    5    1    5    0     104.256     -4.580      0.005     -0.006      0.115
 P1B  N1B #15    C3B   26    8    1    0     120.927      8.297     -0.021     -0.219      0.500
 C3B  N1B #15    P1B    1    8   26    0     120.927      8.297      0.010      0.060      0.300
 P1B  N1B #15    C2B   26    8    1    0     120.528      7.898     -0.021     -0.209      0.500
 C2B  N1B #15    P1B    1    8   26    0     120.528      7.898      0.004      0.022      0.300
 C3B  N1B #15    C2B    1    8    1    0     116.400      9.382      0.010      0.070      0.312
 C2B  N1B #15    C3B    1    8    1    0     116.400      9.382      0.004      0.027      0.312
 P1B  C6B #16    H20   26    1    5    0     114.160      2.988      0.000     -0.001      0.350
 H20  C6B #16    P1B    5    1   26    0     114.160      2.988      0.000      0.000      0.050
 P1B  C6B #16    H21   26    1    5    0     110.007     -1.165      0.000      0.000      0.350
 H21  C6B #16    P1B    5    1   26    0     110.007     -1.165      0.002      0.000      0.050
 P1B  C6B #16    H22   26    1    5    0     109.991     -1.181      0.000      0.000      0.350
 H22  C6B #16    P1B    5    1   26    0     109.991     -1.181      0.002      0.000      0.050
 H20  C6B #16    H21    5    1    5    0     107.539     -1.297      0.000      0.000      0.115
 H21  C6B #16    H20    5    1    5    0     107.539     -1.297      0.002     -0.001      0.115
 H20  C6B #16    H22    5    1    5    0     107.529     -1.307      0.000      0.000      0.115
 H22  C6B #16    H20    5    1    5    0     107.529     -1.307      0.002     -0.001      0.115
 H21  C6B #16    H22    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 H22  C6B #16    H21    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 C5B  C1B #17    C2B    1    1    1    0     113.507      3.899      0.025      0.051      0.206
 C2B  C1B #17    C5B    1    1    1    0     113.507      3.899      0.026      0.053      0.206
 C5B  C1B #17    H23    1    1    5    0     108.759     -1.790      0.025     -0.026      0.227
 H23  C1B #17    C5B    5    1    1    0     108.759     -1.790      0.004     -0.001      0.070
 C5B  C1B #17    H24    1    1    5    0     109.947     -0.602      0.025     -0.009      0.227
 H24  C1B #17    C5B    5    1    1    0     109.947     -0.602      0.000      0.000      0.070
 C2B  C1B #17    H23    1    1    5    0     108.674     -1.875      0.026     -0.028      0.227
 H23  C1B #17    C2B    5    1    1    0     108.674     -1.875      0.004     -0.001      0.070
 C2B  C1B #17    H24    1    1    5    0     109.855     -0.694      0.026     -0.010      0.227
 H24  C1B #17    C2B    5    1    1    0     109.855     -0.694      0.000      0.000      0.070
 H23  C1B #17    H24    5    1    5    0     105.795     -3.041      0.004     -0.003      0.115
 H24  C1B #17    H23    5    1    5    0     105.795     -3.041      0.000      0.000      0.115
 N1B  C2B #18    C1B    8    1    1    0     112.145      3.855      0.004      0.010      0.282
 C1B  C2B #18    N1B    1    1    8    0     112.145      3.855      0.026      0.035      0.136
 N1B  C2B #18    H25    8    1    5    0     111.549      1.252      0.004      0.004      0.358
 H25  C2B #18    N1B    5    1    8    0     111.549      1.252      0.003      0.000      0.027
 N1B  C2B #18    H26    8    1    5    0     110.350      0.053      0.004      0.000      0.358
 H26  C2B #18    N1B    5    1    8    0     110.350      0.053      0.004      0.000      0.027
 C1B  C2B #18    H25    1    1    5    0     107.260     -3.289      0.026     -0.049      0.227
 H25  C2B #18    C1B    5    1    1    0     107.260     -3.289      0.003     -0.002      0.070
 C1B  C2B #18    H26    1    1    5    0     109.852     -0.697      0.026     -0.010      0.227
 H26  C2B #18    C1B    5    1    1    0     109.852     -0.697      0.004     -0.001      0.070
 H25  C2B #18    H26    5    1    5    0     105.428     -3.408      0.003     -0.003      0.115
 H26  C2B #18    H25    5    1    5    0     105.428     -3.408      0.004     -0.004      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4244


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   P1   N2   C6 #9          8 26  8  1        70.405       0.000      0.000
 N1   P1   C6   N2 #7          8 26  1  8       -70.005       0.000      0.000
 N2   P1   C6   N1 #4          8 26  1  8        69.898       0.000      0.000
 P1   N1   C2   C3 #5         26  8  1  1       -14.730       0.000      0.000
 P1   N1   C3   C2 #3         26  8  1  1        14.793       0.000      0.000
 C2   N1   C3   P1 #1          1  8  1 26       -14.154       0.000      0.000
 P1   N2   C5   C4B #11       26  8  1  1       -33.404       0.000      0.000
 P1   N2   C4B  C5 #8         26  8  1  1        33.151       0.000      0.000
 C5   N2   C4B  P1 #1          1  8  1 26       -32.269       0.000      0.000
 C4   N2B  P1B  C5B #13        1  8 26  1        33.151       0.000      0.000
 C4   N2B  C5B  P1B #12        1  8  1 26       -32.268       0.000      0.000
 P1B  N2B  C5B  C4 #6         26  8  1  1        33.403       0.000      0.000
 N2B  P1B  N1B  C6B #16        8 26  8  1        70.406       0.000      0.000
 N2B  P1B  C6B  N1B #15        8 26  1  8       -69.900       0.000      0.000
 N1B  P1B  C6B  N2B #10        8 26  1  8        70.006       0.000      0.000
 P1B  N1B  C3B  C2B #18       26  8  1  1       -14.793       0.000      0.000
 P1B  N1B  C2B  C3B #14       26  8  1  1        14.730       0.000      0.000
 C3B  N1B  C2B  P1B #12        1  8  1 26       -14.154       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #4      C2 #3      C1       26   8   1   1     0     -52.091    -0.166   0.000  -0.300   0.500
 P1   N1 #4      C2 #3      H3       26   8   1   5     0    -172.431     0.014   0.000  -0.300   0.500
 P1   N1 #4      C2 #3      H4       26   8   1   5     0      70.731    -0.229   0.000  -0.300   0.500
 P1   N1 #4      C3 #5      C4       26   8   1   1     0     126.066     0.291   0.000  -0.300   0.500
 P1   N1 #4      C3 #5      H5       26   8   1   5     0    -112.096     0.221   0.000  -0.300   0.500
 P1   N1 #4      C3 #5      H6       26   8   1   5     0       2.151     0.498   0.000  -0.300   0.500
 P1   N2 #7      C5 #8      C1       26   8   1   1     0      47.660    -0.114   0.000  -0.300   0.500
 P1   N2 #7      C5 #8      H9       26   8   1   5     0     -74.057    -0.213   0.000  -0.300   0.500
 P1   N2 #7      C5 #8      H10      26   8   1   5     0     172.263     0.015   0.000  -0.300   0.500
 P1   N2 #7      C4B #11    C3B      26   8   1   1     0     -77.886    -0.185   0.000  -0.300   0.500
 P1   N2 #7      C4B #11    H14      26   8   1   5     0      49.146    -0.132   0.000  -0.300   0.500
 P1   N2 #7      C4B #11    H15      26   8   1   5     0     160.207     0.088   0.000  -0.300   0.500
 C1   C2 #3      N1 #4      C3        1   1   8   1     0     144.401     0.401  -0.439   0.786   0.272
 C1   C5 #8      N2 #7      C4B       1   1   8   1     0     -95.238     0.753  -0.439   0.786   0.272
 C2   C1 #2      C5 #8      N2        1   1   1   8     0     -50.563    -1.150  -1.420  -0.092   1.101
 C2   C1 #2      C5 #8      H9        1   1   1   5     0      71.314    -0.121   0.639  -0.630   0.264
 C2   C1 #2      C5 #8      H10       1   1   1   5     0    -176.076     0.001   0.639  -0.630   0.264
 C2   N1 #4      P1 #1      N2        1   8  26   8     0      43.996     0.078   0.000   0.000   0.474
 C2   N1 #4      P1 #1      C6        1   8  26   1     0     -61.483     0.001   0.000   0.000   0.474
 C2   N1 #4      C3 #5      C4        1   8   1   1     0     -70.496     0.426  -0.439   0.786   0.272
 C2   N1 #4      C3 #5      H5        1   8   1   5     0      51.342     0.113   0.393  -0.385   0.562
 C2   N1 #4      C3 #5      H6        1   8   1   5     0     165.589     0.059   0.393  -0.385   0.562
 N1   P1 #1      N2 #7      C5        8  26   8   1     0     -40.150     0.117   0.000   0.000   0.474
 N1   P1 #1      N2 #7      C4B       8  26   8   1     0     101.690     0.373   0.000   0.000   0.474
 N1   P1 #1      C6 #9      H11       8  26   1   5     0      53.190     0.014   0.000   0.000   0.450
 N1   P1 #1      C6 #9      H12       8  26   1   5     0     174.151     0.010   0.000   0.000   0.450
 N1   P1 #1      C6 #9      H13       8  26   1   5     0     -67.794     0.018   0.000   0.000   0.450
 N1   C2 #3      C1 #2      C5        8   1   1   1     0      51.005    -1.152  -1.420  -0.092   1.101
 N1   C2 #3      C1 #2      H1        8   1   1   5     0     172.152    -0.012  -0.744  -1.235   0.337
 N1   C2 #3      C1 #2      H2        8   1   1   5     0     -72.545    -1.572  -0.744  -1.235   0.337
 N1   C3 #5      C4 #6      N2B       8   1   1   8     0     -63.752     1.432   1.055   0.834   0.000
 N1   C3 #5      C4 #6      H7        8   1   1   5     0      63.349    -1.523  -0.744  -1.235   0.337
 N1   C3 #5      C4 #6      H8        8   1   1   5     0     174.063    -0.007  -0.744  -1.235   0.337
 C3   N1 #4      P1 #1      N2        1   8  26   8     0    -153.247     0.197   0.000   0.000   0.474
 C3   N1 #4      P1 #1      C6        1   8  26   1     0     101.274     0.369   0.000   0.000   0.474
 C3   N1 #4      C2 #3      H3        1   8   1   5     0      24.060     0.679   0.393  -0.385   0.562
 C3   N1 #4      C2 #3      H4        1   8   1   5     0     -92.777     0.125   0.393  -0.385   0.562
 C3   C4 #6      N2B #10    P1B       1   1   8  26     0      77.881    -0.185   0.000  -0.300   0.500
 C3   C4 #6      N2B #10    C5B       1   1   8   1     0     -65.308     0.343  -0.439   0.786   0.272
 C4   N2B #10    P1B #12    N1B       1   8  26   8     0    -101.690     0.373   0.000   0.000   0.474
 C4   N2B #10    P1B #12    C6B       1   8  26   1     0     152.693     0.204   0.000   0.000   0.474
 C4   N2B #10    C5B #13    C1B       1   8   1   1     0      95.240     0.753  -0.439   0.786   0.272
 C4   N2B #10    C5B #13    H16       1   8   1   5     0    -143.043     0.281   0.393  -0.385   0.562
 C4   N2B #10    C5B #13    H17       1   8   1   5     0     -29.363     0.566   0.393  -0.385   0.562
 N2   P1 #1      C6 #9      H11       8  26   1   5     0     -52.935     0.015   0.000   0.000   0.450
 N2   P1 #1      C6 #9      H12       8  26   1   5     0      68.027     0.020   0.000   0.000   0.450
 N2   P1 #1      C6 #9      H13       8  26   1   5     0    -173.918     0.011   0.000   0.000   0.450
 N2   C5 #8      C1 #2      H1        8   1   1   5     0    -171.659    -0.014  -0.744  -1.235   0.337
 N2   C5 #8      C1 #2      H2        8   1   1   5     0      72.935    -1.573  -0.744  -1.235   0.337
 N2   C4B #11    C3B #14    N1B       8   1   1   8     0      63.757     1.432   1.055   0.834   0.000
 N2   C4B #11    C3B #14    H18       8   1   1   5     0    -174.106    -0.007  -0.744  -1.235   0.337
 N2   C4B #11    C3B #14    H19       8   1   1   5     0     -62.146    -1.510  -0.744  -1.235   0.337
 C5   C1 #2      C2 #3      H3        1   1   1   5     0     173.804     0.001   0.639  -0.630   0.264
 C5   C1 #2      C2 #3      H4        1   1   1   5     0     -72.093    -0.127   0.639  -0.630   0.264
 C5   N2 #7      P1 #1      C6        1   8  26   1     0      65.469     0.010   0.000   0.000   0.474
 C5   N2 #7      C4B #11    C3B       1   8   1   1     0      65.301     0.343  -0.439   0.786   0.272
 C5   N2 #7      C4B #11    H14       1   8   1   5     0    -167.667     0.044   0.393  -0.385   0.562
 C5   N2 #7      C4B #11    H15       1   8   1   5     0     -56.605     0.041   0.393  -0.385   0.562
 C6   P1 #1      N2 #7      C4B       1  26   8   1     0    -152.691     0.204   0.000   0.000   0.474
 N2B  C4 #6      C3 #5      H5        8   1   1   5     0     174.106    -0.007  -0.744  -1.235   0.337
 N2B  C4 #6      C3 #5      H6        8   1   1   5     0      62.152    -1.510  -0.744  -1.235   0.337
 N2B  P1B #12    N1B #15    C3B       8  26   8   1     0     153.247     0.197   0.000   0.000   0.474
 N2B  P1B #12    N1B #15    C2B       8  26   8   1     0     -43.995     0.078   0.000   0.000   0.474
 N2B  P1B #12    C6B #16    H20       8  26   1   5     0      52.933     0.015   0.000   0.000   0.450
 N2B  P1B #12    C6B #16    H21       8  26   1   5     0     173.918     0.011   0.000   0.000   0.450
 N2B  P1B #12    C6B #16    H22       8  26   1   5     0     -68.028     0.020   0.000   0.000   0.450
 N2B  C5B #13    C1B #17    C2B       8   1   1   1     0      50.561    -1.150  -1.420  -0.092   1.101
 N2B  C5B #13    C1B #17    H23       8   1   1   5     0     171.658    -0.014  -0.744  -1.235   0.337
 N2B  C5B #13    C1B #17    H24       8   1   1   5     0     -72.934    -1.573  -0.744  -1.235   0.337
 C4B  N2 #7      C5 #8      H9        1   8   1   5     0     143.045     0.281   0.393  -0.385   0.562
 C4B  N2 #7      C5 #8      H10       1   8   1   5     0      29.365     0.566   0.393  -0.385   0.562
 C4B  C3B #14    N1B #15    P1B       1   1   8  26     0    -126.065     0.291   0.000  -0.300   0.500
 C4B  C3B #14    N1B #15    C2B       1   1   8   1     0      70.497     0.426  -0.439   0.786   0.272
 P1B  N2B #10    C4 #6      H7       26   8   1   5     0     -49.144    -0.132   0.000  -0.300   0.500
 P1B  N2B #10    C4 #6      H8       26   8   1   5     0    -160.208     0.088   0.000  -0.300   0.500
 P1B  N2B #10    C5B #13    C1B      26   8   1   1     0     -47.659    -0.114   0.000  -0.300   0.500
 P1B  N2B #10    C5B #13    H16      26   8   1   5     0      74.057    -0.213   0.000  -0.300   0.500
 P1B  N2B #10    C5B #13    H17      26   8   1   5     0    -172.263     0.015   0.000  -0.300   0.500
 P1B  N1B #15    C3B #14    H18      26   8   1   5     0     112.097     0.221   0.000  -0.300   0.500
 P1B  N1B #15    C3B #14    H19      26   8   1   5     0      -2.151     0.498   0.000  -0.300   0.500
 P1B  N1B #15    C2B #18    C1B      26   8   1   1     0      52.092    -0.166   0.000  -0.300   0.500
 P1B  N1B #15    C2B #18    H25      26   8   1   5     0     172.431     0.014   0.000  -0.300   0.500
 P1B  N1B #15    C2B #18    H26      26   8   1   5     0     -70.727    -0.229   0.000  -0.300   0.500
 C5B  N2B #10    C4 #6      H7        1   8   1   5     0     167.667     0.044   0.393  -0.385   0.562
 C5B  N2B #10    C4 #6      H8        1   8   1   5     0      56.604     0.041   0.393  -0.385   0.562
 C5B  N2B #10    P1B #12    N1B       1   8  26   8     0      40.149     0.117   0.000   0.000   0.474
 C5B  N2B #10    P1B #12    C6B       1   8  26   1     0     -65.468     0.010   0.000   0.000   0.474
 C5B  C1B #17    C2B #18    N1B       1   1   1   8     0     -51.005    -1.152  -1.420  -0.092   1.101
 C5B  C1B #17    C2B #18    H25       1   1   1   5     0    -173.804     0.001   0.639  -0.630   0.264
 C5B  C1B #17    C2B #18    H26       1   1   1   5     0      72.095    -0.127   0.639  -0.630   0.264
 C3B  N1B #15    P1B #12    C6B       1   8  26   1     0    -101.275     0.369   0.000   0.000   0.474
 C3B  N1B #15    C2B #18    C1B       1   8   1   1     0    -144.399     0.401  -0.439   0.786   0.272
 C3B  N1B #15    C2B #18    H25       1   8   1   5     0     -24.060     0.679   0.393  -0.385   0.562
 C3B  N1B #15    C2B #18    H26       1   8   1   5     0      92.781     0.125   0.393  -0.385   0.562
 N1B  P1B #12    C6B #16    H20       8  26   1   5     0     -53.191     0.014   0.000   0.000   0.450
 N1B  P1B #12    C6B #16    H21       8  26   1   5     0      67.794     0.018   0.000   0.000   0.450
 N1B  P1B #12    C6B #16    H22       8  26   1   5     0    -174.152     0.010   0.000   0.000   0.450
 N1B  C3B #14    C4B #11    H14       8   1   1   5     0     -63.351    -1.523  -0.744  -1.235   0.337
 N1B  C3B #14    C4B #11    H15       8   1   1   5     0    -174.062    -0.007  -0.744  -1.235   0.337
 N1B  C2B #18    C1B #17    H23       8   1   1   5     0    -172.150    -0.012  -0.744  -1.235   0.337
 N1B  C2B #18    C1B #17    H24       8   1   1   5     0      72.540    -1.572  -0.744  -1.235   0.337
 C6B  P1B #12    N1B #15    C2B       1  26   8   1     0      61.483     0.001   0.000   0.000   0.474
 C2B  N1B #15    C3B #14    H18       1   8   1   5     0     -51.341     0.113   0.393  -0.385   0.562
 C2B  N1B #15    C3B #14    H19       1   8   1   5     0    -165.589     0.059   0.393  -0.385   0.562
 C2B  C1B #17    C5B #13    H16       1   1   1   5     0     -71.316    -0.121   0.639  -0.630   0.264
 C2B  C1B #17    C5B #13    H17       1   1   1   5     0     176.075     0.001   0.639  -0.630   0.264
 H1   C1 #2      C2 #3      H3        5   1   1   5     0     -65.049    -0.932   0.284  -1.386   0.314
 H1   C1 #2      C2 #3      H4        5   1   1   5     0      49.054    -0.531   0.284  -1.386   0.314
 H1   C1 #2      C5 #8      H9        5   1   1   5     0     -49.782    -0.553   0.284  -1.386   0.314
 H1   C1 #2      C5 #8      H10       5   1   1   5     0      62.827    -0.888   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H3        5   1   1   5     0      50.254    -0.567   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H4        5   1   1   5     0     164.357    -0.046   0.284  -1.386   0.314
 H2   C1 #2      C5 #8      H9        5   1   1   5     0    -165.188    -0.041   0.284  -1.386   0.314
 H2   C1 #2      C5 #8      H10       5   1   1   5     0     -52.578    -0.634   0.284  -1.386   0.314
 H5   C3 #5      C4 #6      H7        5   1   1   5     0     -58.793    -0.798   0.284  -1.386   0.314
 H5   C3 #5      C4 #6      H8        5   1   1   5     0      51.921    -0.615   0.284  -1.386   0.314
 H6   C3 #5      C4 #6      H7        5   1   1   5     0    -170.747    -0.016   0.284  -1.386   0.314
 H6   C3 #5      C4 #6      H8        5   1   1   5     0     -60.033    -0.827   0.284  -1.386   0.314
 H14  C4B #11    C3B #14    H18       5   1   1   5     0      58.786    -0.798   0.284  -1.386   0.314
 H14  C4B #11    C3B #14    H19       5   1   1   5     0     170.747    -0.016   0.284  -1.386   0.314
 H15  C4B #11    C3B #14    H18       5   1   1   5     0     -51.925    -0.615   0.284  -1.386   0.314
 H15  C4B #11    C3B #14    H19       5   1   1   5     0      60.035    -0.827   0.284  -1.386   0.314
 H16  C5B #13    C1B #17    H23       5   1   1   5     0      49.781    -0.552   0.284  -1.386   0.314
 H16  C5B #13    C1B #17    H24       5   1   1   5     0     165.189    -0.041   0.284  -1.386   0.314
 H17  C5B #13    C1B #17    H23       5   1   1   5     0     -62.828    -0.888   0.284  -1.386   0.314
 H17  C5B #13    C1B #17    H24       5   1   1   5     0      52.580    -0.634   0.284  -1.386   0.314
 H23  C1B #17    C2B #18    H25       5   1   1   5     0      65.052    -0.932   0.284  -1.386   0.314
 H23  C1B #17    C2B #18    H26       5   1   1   5     0     -49.049    -0.530   0.284  -1.386   0.314
 H24  C1B #17    C2B #18    H25       5   1   1   5     0     -50.259    -0.567   0.284  -1.386   0.314
 H24  C1B #17    C2B #18    H26       5   1   1   5     0    -164.359    -0.046   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -16.8548


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.089    33.919    96.708   -62.789    -9.008     0.178

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #2      P1 #1       3.148    2.597    4.419   -1.821    0.000  4.310  0.119 
 C3 #5      C1 #2       3.735   -0.059    0.132   -0.192    0.000  3.938  0.068 
 C4 #6      P1 #1       3.936   -0.059    0.372   -0.432    0.930  4.310  0.119 
 C4 #6      C1 #2       4.207   -0.059    0.029   -0.088    0.000  3.938  0.068 
 C4 #6      C2 #3       3.206    0.293    0.809   -0.516    5.577  3.938  0.068 
 N2 #7      C2 #3       3.019    0.946    1.787   -0.841  -14.262  3.984  0.070 
 N2 #7      C3 #5       3.982   -0.070    0.070   -0.140  -10.858  3.984  0.070 
 C5 #8      N1 #4       2.944    1.316    2.305   -0.989  -14.621  3.984  0.070 
 C5 #8      C3 #5       4.391   -0.050    0.016   -0.066    5.451  3.938  0.068 
 C6 #9      C1 #2       3.814   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C6 #9      C2 #3       3.238    0.240    0.724   -0.484    3.414  3.938  0.068 
 C6 #9      C3 #5       3.683   -0.052    0.157   -0.210    3.007  3.938  0.068 
 C6 #9      C5 #8       3.249    0.224    0.697   -0.473    3.402  3.938  0.068 
 N2B #10    P1 #1       4.262   -0.125    0.159   -0.284   -2.762  4.341  0.126 
 N2B #10    C1 #2       4.585   -0.044    0.011   -0.055    0.000  3.984  0.070 
 N2B #10    C2 #3       4.013   -0.070    0.064   -0.133  -14.367  3.984  0.070 
 N2B #10    N1 #4       3.262    0.346    0.914   -0.568   31.872  4.028  0.072 
 C4B #11    C1 #2       3.401    0.060    0.412   -0.352    0.000  3.938  0.068 
 C4B #11    C2 #3       4.089   -0.064    0.042   -0.106    5.849  3.938  0.068 
 C4B #11    N1 #4       3.574   -0.013    0.271   -0.284  -12.081  3.984  0.070 
 C4B #11    C6 #9       4.081   -0.065    0.043   -0.107    2.717  3.938  0.068 
 P1B #12    P1 #1       4.261   -0.192    0.631   -0.823    0.234  4.573  0.260 
 P1B #12    C1 #2       3.834    0.000    0.511   -0.512    0.000  4.310  0.119 
 P1B #12    C2 #3       3.865   -0.021    0.465   -0.486    1.262  4.310  0.119 
 P1B #12    N1 #4       3.449    0.843    1.965   -1.122   -3.404  4.341  0.126 
 P1B #12    C3 #5       3.534    0.450    1.317   -0.867    1.034  4.310  0.119 
 P1B #12    N2 #7       4.262   -0.125    0.159   -0.284   -2.762  4.341  0.126 
 P1B #12    C5 #8       4.528   -0.110    0.063   -0.173    1.079  4.310  0.119 
 P1B #12    C4B #11     3.936   -0.059    0.373   -0.432    0.930  4.310  0.119 
 C5B #13    P1 #1       4.528   -0.110    0.063   -0.173    1.079  4.310  0.119 
 C5B #13    N1 #4       3.964   -0.070    0.074   -0.144  -14.540  3.984  0.070 
 C5B #13    C3 #5       3.217    0.274    0.778   -0.504    5.557  3.938  0.068 
 C3B #14    P1 #1       3.534    0.450    1.317   -0.867    1.034  4.310  0.119 
 C3B #14    C1 #2       3.529   -0.011    0.266   -0.277    0.000  3.938  0.068 
 C3B #14    C2 #3       4.243   -0.057    0.026   -0.083    5.639  3.938  0.068 
 C3B #14    N1 #4       3.791   -0.062    0.131   -0.193  -15.197  3.984  0.070 
 C3B #14    C5 #8       3.217    0.274    0.778   -0.504    5.557  3.938  0.068 
 C3B #14    N2B #10     3.982   -0.070    0.070   -0.140  -10.858  3.984  0.070 
 C3B #14    C5B #13     4.391   -0.050    0.016   -0.066    5.451  3.938  0.068 
 N1B #15    P1 #1       3.449    0.843    1.965   -1.122   -3.404  4.341  0.126 
 N1B #15    C1 #2       3.874   -0.068    0.100   -0.168    0.000  3.984  0.070 
 N1B #15    C2 #3       4.096   -0.068    0.049   -0.116  -14.077  3.984  0.070 
 N1B #15    N1 #4       3.356    0.192    0.666   -0.473   41.324  4.028  0.072 
 N1B #15    C3 #5       3.791   -0.062    0.131   -0.193  -15.197  3.984  0.070 
 N1B #15    C4 #6       3.574   -0.013    0.271   -0.284  -12.081  3.984  0.070 
 N1B #15    N2 #7       3.262    0.346    0.914   -0.568   31.872  4.028  0.072 
 N1B #15    C5 #8       3.964   -0.070    0.074   -0.144  -14.540  3.984  0.070 
 N1B #15    C5B #13     2.944    1.316    2.305   -0.989  -14.621  3.984  0.070 
 C6B #16    C4 #6       4.081   -0.065    0.043   -0.107    2.717  3.938  0.068 
 C6B #16    C5B #13     3.249    0.224    0.698   -0.473    3.402  3.938  0.068 
 C6B #16    C3B #14     3.683   -0.052    0.158   -0.210    3.007  3.938  0.068 
 C1B #17    P1 #1       3.834    0.000    0.511   -0.512    0.000  4.310  0.119 
 C1B #17    N1 #4       3.874   -0.068    0.100   -0.168    0.000  3.984  0.070 
 C1B #17    C3 #5       3.529   -0.011    0.266   -0.277    0.000  3.938  0.068 
 C1B #17    C4 #6       3.401    0.060    0.412   -0.352    0.000  3.938  0.068 
 C1B #17    N2 #7       4.585   -0.044    0.011   -0.055    0.000  3.984  0.070 
 C1B #17    C4B #11     4.207   -0.059    0.029   -0.088    0.000  3.938  0.068 
 C1B #17    P1B #12     3.148    2.597    4.418   -1.821    0.000  4.310  0.119 
 C1B #17    C3B #14     3.735   -0.059    0.132   -0.192    0.000  3.938  0.068 
 C1B #17    C6B #16     3.814   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C2B #18    P1 #1       3.865   -0.021    0.465   -0.486    1.262  4.310  0.119 
 C2B #18    N1 #4       4.096   -0.068    0.049   -0.116  -14.077  3.984  0.070 
 C2B #18    C3 #5       4.243   -0.057    0.026   -0.083    5.639  3.938  0.068 
 C2B #18    C4 #6       4.089   -0.064    0.042   -0.106    5.849  3.938  0.068 
 C2B #18    N2 #7       4.013   -0.070    0.064   -0.133  -14.368  3.984  0.070 
 C2B #18    N2B #10     3.019    0.946    1.787   -0.841  -14.262  3.984  0.070 
 C2B #18    C4B #11     3.206    0.293    0.809   -0.516    5.577  3.938  0.068 
 C2B #18    C6B #16     3.238    0.241    0.724   -0.484    3.414  3.938  0.068 
 H1 #19     P1 #1       4.122   -0.039    0.035   -0.074    0.000  4.087  0.039 
 H1 #19     N1 #4       3.405   -0.020    0.070   -0.090    0.000  3.667  0.028 
 H1 #19     N2 #7       3.451   -0.023    0.060   -0.082    0.000  3.667  0.028 
 H2 #20     P1 #1       3.604    0.008    0.186   -0.178    0.000  4.087  0.039 
 H2 #20     N1 #4       2.839    0.277    0.568   -0.291    0.000  3.667  0.028 
 H2 #20     C3 #5       3.893   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H2 #20     N2 #7       2.912    0.187    0.434   -0.247    0.000  3.667  0.028 
 H2 #20     C4B #11     3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H2 #20     P1B #12     3.015    0.754    1.315   -0.561    0.000  4.087  0.039 
 H2 #20     C3B #14     2.953    0.104    0.307   -0.203    0.000  3.599  0.028 
 H2 #20     N1B #15     3.251    0.002    0.124   -0.122    0.000  3.667  0.028 
 H3 #21     P1 #1       3.660   -0.006    0.155   -0.161    0.000  4.087  0.039 
 H3 #21     C3 #5       2.569    0.800    1.296   -0.496    0.000  3.599  0.028 
 H3 #21     C4 #6       2.830    0.221    0.488   -0.267    0.000  3.599  0.028 
 H3 #21     C5 #8       3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H3 #21     N2B #10     3.768   -0.027    0.020   -0.046    0.000  3.667  0.028 
 H3 #21     P1B #12     3.732   -0.019    0.122   -0.142    0.000  4.087  0.039 
 H3 #21     H1 #19      2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H3 #21     H2 #20      2.398    0.108    0.281   -0.173    0.000  2.970  0.022 
 H4 #22     P1 #1       3.065    0.611    1.115   -0.505    0.000  4.087  0.039 
 H4 #22     C3 #5       3.013    0.066    0.244   -0.178    0.000  3.599  0.028 
 H4 #22     N2 #7       3.473   -0.024    0.055   -0.079    0.000  3.667  0.028 
 H4 #22     C5 #8       2.914    0.134    0.355   -0.221    0.000  3.599  0.028 
 H4 #22     C6 #9       2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H4 #22     H1 #19      2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H4 #22     H2 #20      3.058   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #23     P1 #1       3.380    0.123    0.392   -0.269    0.000  4.087  0.039 
 H5 #23     C2 #3       2.668    0.508    0.898   -0.390    0.000  3.599  0.028 
 H5 #23     C6 #9       3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H5 #23     N2B #10     3.519   -0.026    0.047   -0.073    0.000  3.667  0.028 
 H5 #23     P1B #12     4.473   -0.031    0.012   -0.043    0.000  4.087  0.039 
 H5 #23     H3 #21      2.606    0.008    0.109   -0.101    0.000  2.970  0.022 
 H5 #23     H4 #22      2.849   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H6 #24     P1 #1       2.757    2.028    3.018   -0.990    0.000  4.087  0.039 
 H6 #24     C2 #3       3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H6 #24     C6 #9       3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H6 #24     N2B #10     2.910    0.189    0.437   -0.248    0.000  3.667  0.028 
 H6 #24     P1B #12     3.999   -0.039    0.052   -0.090    0.000  4.087  0.039 
 H6 #24     C5B #13     2.949    0.106    0.311   -0.205    0.000  3.599  0.028 
 H6 #24     N1B #15     3.953   -0.023    0.010   -0.034    0.000  3.667  0.028 
 H6 #24     C1B #17     3.024    0.060    0.234   -0.174    0.000  3.599  0.028 
 H7 #25     P1 #1       4.433   -0.032    0.014   -0.046    0.000  4.087  0.039 
 H7 #25     C2 #3       2.959    0.100    0.300   -0.200    0.000  3.599  0.028 
 H7 #25     N1 #4       2.854    0.257    0.538   -0.282    0.000  3.667  0.028 
 H7 #25     P1B #12     2.844    1.476    2.290   -0.814    0.000  4.087  0.039 
 H7 #25     C5B #13     3.394   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H7 #25     H3 #21      2.247    0.299    0.562   -0.263    0.000  2.970  0.022 
 H7 #25     H5 #23      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H7 #25     H6 #24      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H8 #26     N1 #4       3.453   -0.023    0.059   -0.082    0.000  3.667  0.028 
 H8 #26     P1B #12     3.601    0.009    0.188   -0.179    0.000  4.087  0.039 
 H8 #26     C5B #13     2.666    0.512    0.904   -0.391    0.000  3.599  0.028 
 H8 #26     C1B #17     3.819   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H8 #26     H5 #23      2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H8 #26     H6 #24      2.442    0.077    0.230   -0.154    0.000  2.970  0.022 
 H9 #27     P1 #1       3.040    0.678    1.210   -0.531    0.000  4.087  0.039 
 H9 #27     C2 #3       2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H9 #27     N1 #4       3.395   -0.019    0.073   -0.092    0.000  3.667  0.028 
 H9 #27     C6 #9       2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H9 #27     C4B #11     3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H9 #27     H1 #19      2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H9 #27     H2 #20      3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H9 #27     H4 #22      2.806   -0.018    0.044   -0.063    0.000  2.970  0.022 
 H10 #28    P1 #1       3.652   -0.004    0.159   -0.163    0.000  4.087  0.039 
 H10 #28    C2 #3       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H10 #28    N1 #4       3.938   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H10 #28    C4B #11     2.550    0.868    1.388   -0.520    0.000  3.599  0.028 
 H10 #28    C3B #14     3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H10 #28    H1 #19      2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H10 #28    H2 #20      2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H11 #29    C1 #2       3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H11 #29    C2 #3       2.918    0.131    0.350   -0.219    0.000  3.599  0.028 
 H11 #29    N1 #4       2.940    0.159    0.391   -0.233    0.000  3.667  0.028 
 H11 #29    N2 #7       2.942    0.157    0.389   -0.232    0.000  3.667  0.028 
 H11 #29    C5 #8       2.923    0.127    0.343   -0.217    0.000  3.599  0.028 
 H11 #29    H4 #22      2.327    0.180    0.389   -0.210    0.000  2.970  0.022 
 H11 #29    H9 #27      2.315    0.195    0.413   -0.217    0.000  2.970  0.022 
 H12 #30    N1 #4       3.694   -0.028    0.025   -0.053    0.000  3.667  0.028 
 H12 #30    N2 #7       3.009    0.102    0.302   -0.200    0.000  3.667  0.028 
 H12 #30    C5 #8       3.671   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H13 #31    C2 #3       3.627   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H13 #31    N1 #4       3.003    0.107    0.310   -0.203    0.000  3.667  0.028 
 H13 #31    C3 #5       3.543   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H13 #31    N2 #7       3.704   -0.028    0.024   -0.052    0.000  3.667  0.028 
 H14 #32    P1 #1       2.844    1.477    2.290   -0.814    0.000  4.087  0.039 
 H14 #32    C5 #8       3.394   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H14 #32    P1B #12     4.433   -0.032    0.014   -0.046    0.000  4.087  0.039 
 H14 #32    N1B #15     2.854    0.257    0.538   -0.282    0.000  3.667  0.028 
 H14 #32    C2B #18     2.959    0.100    0.300   -0.200    0.000  3.599  0.028 
 H15 #33    P1 #1       3.601    0.009    0.188   -0.179    0.000  4.087  0.039 
 H15 #33    C1 #2       3.819   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H15 #33    C5 #8       2.666    0.512    0.904   -0.391    0.000  3.599  0.028 
 H15 #33    N1B #15     3.453   -0.023    0.059   -0.082    0.000  3.667  0.028 
 H15 #33    H10 #28     2.316    0.194    0.411   -0.217    0.000  2.970  0.022 
 H16 #34    C4 #6       3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H16 #34    P1B #12     3.040    0.678    1.210   -0.531    0.000  4.087  0.039 
 H16 #34    N1B #15     3.395   -0.019    0.073   -0.092    0.000  3.667  0.028 
 H16 #34    C6B #16     2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H16 #34    C2B #18     2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H17 #35    C3 #5       3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H17 #35    C4 #6       2.550    0.869    1.389   -0.520    0.000  3.599  0.028 
 H17 #35    P1B #12     3.652   -0.004    0.159   -0.163    0.000  4.087  0.039 
 H17 #35    N1B #15     3.938   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H17 #35    C2B #18     3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H17 #35    H6 #24      2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H17 #35    H8 #26      2.316    0.194    0.411   -0.217    0.000  2.970  0.022 
 H18 #36    P1 #1       4.473   -0.031    0.012   -0.043    0.000  4.087  0.039 
 H18 #36    N2 #7       3.519   -0.026    0.047   -0.073    0.000  3.667  0.028 
 H18 #36    P1B #12     3.380    0.123    0.392   -0.269    0.000  4.087  0.039 
 H18 #36    C6B #16     3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H18 #36    C2B #18     2.668    0.508    0.898   -0.390    0.000  3.599  0.028 
 H18 #36    H14 #32     2.474    0.057    0.198   -0.141    0.000  2.970  0.022 
 H18 #36    H15 #33     2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H19 #37    P1 #1       3.999   -0.039    0.052   -0.090    0.000  4.087  0.039 
 H19 #37    C1 #2       3.024    0.060    0.234   -0.174    0.000  3.599  0.028 
 H19 #37    N1 #4       3.953   -0.023    0.010   -0.034    0.000  3.667  0.028 
 H19 #37    N2 #7       2.910    0.189    0.437   -0.248    0.000  3.667  0.028 
 H19 #37    C5 #8       2.949    0.106    0.311   -0.205    0.000  3.599  0.028 
 H19 #37    P1B #12     2.757    2.028    3.018   -0.990    0.000  4.087  0.039 
 H19 #37    C6B #16     3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H19 #37    C2B #18     3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H19 #37    H2 #20      2.269    0.261    0.508   -0.247    0.000  2.970  0.022 
 H19 #37    H10 #28     2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H19 #37    H14 #32     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H19 #37    H15 #33     2.442    0.077    0.230   -0.154    0.000  2.970  0.022 
 H20 #38    N2B #10     2.942    0.157    0.389   -0.232    0.000  3.667  0.028 
 H20 #38    C5B #13     2.923    0.127    0.343   -0.217    0.000  3.599  0.028 
 H20 #38    N1B #15     2.940    0.159    0.391   -0.233    0.000  3.667  0.028 
 H20 #38    C1B #17     3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H20 #38    C2B #18     2.918    0.131    0.350   -0.219    0.000  3.599  0.028 
 H20 #38    H16 #34     2.315    0.195    0.413   -0.217    0.000  2.970  0.022 
 H21 #39    N2B #10     3.704   -0.028    0.024   -0.052    0.000  3.667  0.028 
 H21 #39    C3B #14     3.543   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H21 #39    N1B #15     3.002    0.107    0.310   -0.203    0.000  3.667  0.028 
 H21 #39    C2B #18     3.627   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H22 #40    N2B #10     3.009    0.102    0.302   -0.200    0.000  3.667  0.028 
 H22 #40    C5B #13     3.671   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H22 #40    N1B #15     3.694   -0.028    0.025   -0.053    0.000  3.667  0.028 
 H23 #41    N2B #10     3.451   -0.023    0.060   -0.082    0.000  3.667  0.028 
 H23 #41    P1B #12     4.122   -0.039    0.035   -0.074    0.000  4.087  0.039 
 H23 #41    N1B #15     3.405   -0.019    0.070   -0.090    0.000  3.667  0.028 
 H23 #41    H16 #34     2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H23 #41    H17 #35     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H24 #42    P1 #1       3.015    0.754    1.315   -0.561    0.000  4.087  0.039 
 H24 #42    N1 #4       3.251    0.002    0.124   -0.122    0.000  3.667  0.028 
 H24 #42    C3 #5       2.953    0.104    0.307   -0.203    0.000  3.599  0.028 
 H24 #42    C4 #6       3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H24 #42    N2B #10     2.912    0.187    0.434   -0.247    0.000  3.667  0.028 
 H24 #42    P1B #12     3.604    0.008    0.186   -0.178    0.000  4.087  0.039 
 H24 #42    C3B #14     3.893   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H24 #42    N1B #15     2.839    0.277    0.568   -0.291    0.000  3.667  0.028 
 H24 #42    H6 #24      2.269    0.261    0.508   -0.247    0.000  2.970  0.022 
 H24 #42    H16 #34     3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H24 #42    H17 #35     2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H25 #43    P1 #1       3.732   -0.019    0.122   -0.142    0.000  4.087  0.039 
 H25 #43    N2 #7       3.768   -0.027    0.020   -0.046    0.000  3.667  0.028 
 H25 #43    C4B #11     2.830    0.221    0.488   -0.267    0.000  3.599  0.028 
 H25 #43    P1B #12     3.660   -0.006    0.155   -0.161    0.000  4.087  0.039 
 H25 #43    C5B #13     3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H25 #43    C3B #14     2.569    0.800    1.296   -0.496    0.000  3.599  0.028 
 H25 #43    H14 #32     2.247    0.300    0.563   -0.263    0.000  2.970  0.022 
 H25 #43    H18 #36     2.606    0.008    0.109   -0.101    0.000  2.970  0.022 
 H25 #43    H23 #41     2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H25 #43    H24 #42     2.398    0.108    0.281   -0.173    0.000  2.970  0.022 
 H26 #44    N2B #10     3.473   -0.024    0.055   -0.079    0.000  3.667  0.028 
 H26 #44    P1B #12     3.065    0.611    1.115   -0.505    0.000  4.087  0.039 
 H26 #44    C5B #13     2.914    0.134    0.355   -0.221    0.000  3.599  0.028 
 H26 #44    C3B #14     3.013    0.066    0.244   -0.178    0.000  3.599  0.028 
 H26 #44    C6B #16     2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H26 #44    H16 #34     2.806   -0.018    0.044   -0.063    0.000  2.970  0.022 
 H26 #44    H18 #36     2.849   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H26 #44    H20 #38     2.327    0.180    0.389   -0.210    0.000  2.970  0.022 
 H26 #44    H23 #41     2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H26 #44    H24 #42     3.058   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMDIR

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    BR2 #2       13    O1 #3         7    O2 #4         7
 C1 #5         3    C2 #6         2    C3 #7         2    C4 #8         3
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        2
 C9 #13        2    C10 #14       1    C11 #15       1    H2 #16        5
 H7 #17        5    H10 #18       5    H5 #19        5    H8 #20        5
 H9 #21        5    H11 #22       5    H11_ #23      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     BR2 #2      BR     O1 #3       O=CR   O2 #4       O=CR
 C1 #5       C=OR   C2 #6       C=C    C3 #7       C=C    C4 #8       C=OR
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      C=C 
 C9 #13      C=C    C10 #14     CR     C11 #15     CR     H2 #16      HC  
 H7 #17      HC     H10 #18     HC     H5 #19      HC     H8 #20      HC  
 H9 #21      HC     H11 #22     HC     H11_ #23    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.110    BR2 #2    -0.230    O1 #3     -0.570    O2 #4     -0.570
 C1 #5      0.495    C2 #6     -0.136    C3 #7      0.124    C4 #8      0.495
 C5 #9      0.061    C6 #10     0.291    C7 #11     0.138    C8 #12    -0.288
 C9 #13    -0.288    C10 #14    0.138    C11 #15    0.000    H2 #16     0.150
 H7 #17     0.000    H10 #18    0.000    H5 #19     0.000    H8 #20     0.150
 H9 #21     0.150    H11 #22    0.000    H11_ #23   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    BR2 #2     0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    H2 #16     0.000
 H7 #17     0.000    H10 #18    0.000    H5 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H11 #22    0.000    H11_ #23   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.29230
 
 Bond Stretching          3.38149
 Angle Bending           34.24174
 Out-of-Plane Bending     0.04456
 Stretch-Bend            -0.91769
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.61664
     Total Torsion       -0.61664
 Nonbonded
     vdW Repulsion       53.24691
     vdW Attraction     -32.29864
     Net vdW             20.94827
 Electrostatic          -10.78943
 
     RMS gradient =  2.51E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C3 #7         13    2     0      1.873    1.854    0.019     0.084     3.413
 BR2 #2     C6 #10        13    1     0      1.971    1.949    0.022     0.084     2.529
 O1 #3      C1 #5          7    3     0      1.231    1.222    0.009     0.070    12.950
 O2 #4      C4 #8          7    3     0      1.232    1.222    0.010     0.087    12.950
 C1 #5      C2 #6          3    2     1      1.472    1.468    0.004     0.006     4.565
 C1 #5      C6 #10         3    1     0      1.514    1.492    0.022     0.141     4.190
 C2 #6      C3 #7          2    2     0      1.335    1.333    0.002     0.002     9.505
 C2 #6      H2 #16         2    5     0      1.085    1.083    0.002     0.002     5.170
 C3 #7      C4 #8          2    3     1      1.490    1.468    0.022     0.157     4.565
 C4 #8      C5 #9          3    1     0      1.510    1.492    0.018     0.099     4.190
 C5 #9      C6 #10         1    1     0      1.545    1.508    0.037     0.393     4.258
 C5 #9      C10 #14        1    1     0      1.554    1.508    0.046     0.581     4.258
 C5 #9      H5 #19         1    5     0      1.099    1.093    0.006     0.010     4.766
 C6 #10     C7 #11         1    1     0      1.551    1.508    0.043     0.516     4.258
 C7 #11     C8 #12         1    2     0      1.517    1.482    0.035     0.376     4.539
 C7 #11     C11 #15        1    1     0      1.537    1.508    0.029     0.243     4.258
 C7 #11     H7 #17         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C8 #12     C9 #13         2    2     0      1.341    1.333    0.008     0.039     9.505
 C8 #12     H8 #20         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C9 #13     C10 #14        2    1     0      1.513    1.482    0.031     0.301     4.539
 C9 #13     H9 #21         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C10 #14    C11 #15        1    1     0      1.533    1.508    0.025     0.177     4.258
 C10 #14    H10 #18        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C11 #15    H11 #22        1    5     0      1.098    1.093    0.005     0.009     4.766
 C11 #15    H11_ #23       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.3815


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #5      C2     7    3    2    1     117.832    122.623     -4.791      0.487      0.936
 O1   C1 #5      C6     7    3    1    0     122.952    124.410     -1.458      0.044      0.938
 C2   C1 #5      C6     2    3    1    1     119.197    116.853      2.344      0.131      1.106
 C1   C2 #6      C3     3    2    2    1     123.084    111.297     11.787      1.523      0.545
 C1   C2 #6      H2     3    2    5    1     115.025    117.291     -2.266      0.056      0.487
 C3   C2 #6      H2     2    2    5    0     121.864    121.004      0.860      0.009      0.535
 BR1  C3 #7      C2    13    2    2    0     120.380    122.717     -2.337      0.105      0.867
 BR1  C3 #7      C4    13    2    3    1     117.832    116.643      1.189      0.029      0.946
 C2   C3 #7      C4     2    2    3    1     121.768    111.297     10.471      1.214      0.545
 O2   C4 #8      C3     7    3    2    1     120.773    122.623     -1.850      0.071      0.936
 O2   C4 #8      C5     7    3    1    0     119.708    124.410     -4.702      0.470      0.938
 C3   C4 #8      C5     2    3    1    1     119.498    116.853      2.645      0.167      1.106
 C4   C5 #9      C6     3    1    1    0     117.101    107.517      9.584      1.460      0.777
 C4   C5 #9      C10    3    1    1    0     111.329    107.517      3.812      0.241      0.777
 C4   C5 #9      H5     3    1    5    0     106.036    108.385     -2.349      0.080      0.650
 C6   C5 #9      C10    1    1    1    0     102.485    109.608     -7.123      0.994      0.851
 C6   C5 #9      H5     1    1    5    0     111.193    110.549      0.644      0.006      0.636
 C10  C5 #9      H5     1    1    5    0     108.531    110.549     -2.018      0.058      0.636
 BR2  C6 #10     C1    13    1    3    0     104.434    103.645      0.789      0.016      1.147
 BR2  C6 #10     C5    13    1    1    0     109.750    106.820      2.930      0.199      1.078
 BR2  C6 #10     C7    13    1    1    0     109.909    106.820      3.089      0.221      1.078
 C1   C6 #10     C5     3    1    1    0     117.108    107.517      9.591      1.462      0.777
 C1   C6 #10     C7     3    1    1    0     112.474    107.517      4.957      0.404      0.777
 C5   C6 #10     C7     1    1    1    0     103.179    109.608     -6.429      0.806      0.851
 C6   C7 #11     C8     1    1    2    0     107.892    109.445     -1.553      0.039      0.736
 C6   C7 #11     C11    1    1    1    0     101.866    109.608     -7.742      1.179      0.851
 C6   C7 #11     H7     1    1    5    0     117.550    110.549      7.001      0.650      0.636
 C8   C7 #11     C11    2    1    1    0      97.706    109.445    -11.739      2.406      0.736
 C8   C7 #11     H7     2    1    5    0     114.591    110.292      4.299      0.248      0.632
 C11  C7 #11     H7     1    1    5    0     114.780    110.549      4.231      0.242      0.636
 C7   C8 #12     C9     1    2    2    0     107.119    122.141    -15.022      3.673      0.672
 C7   C8 #12     H8     1    2    5    0     125.701    120.108      5.593      0.294      0.446
 C9   C8 #12     H8     2    2    5    0     127.129    121.004      6.125      0.421      0.535
 C8   C9 #13     C10    2    2    1    0     107.276    122.141    -14.865      3.593      0.672
 C8   C9 #13     H9     2    2    5    0     127.042    121.004      6.038      0.410      0.535
 C10  C9 #13     H9     1    2    5    0     125.678    120.108      5.570      0.292      0.446
 C5   C10 #14    C9     1    1    2    0     109.743    109.445      0.298      0.001      0.736
 C5   C10 #14    C11    1    1    1    0     100.709    109.608     -8.899      1.569      0.851
 C5   C10 #14    H10    1    1    5    0     116.208    110.549      5.659      0.429      0.636
 C9   C10 #14    C11    2    1    1    0      98.294    109.445    -11.151      2.163      0.736
 C9   C10 #14    H10    2    1    5    0     114.715    110.292      4.423      0.263      0.632
 C11  C10 #14    H10    1    1    5    0     114.950    110.549      4.401      0.262      0.636
 C7   C11 #15    C10    1    1    1    0      93.560    109.608    -16.048      5.343      0.851
 C7   C11 #15    H11    1    1    5    0     113.416    110.549      2.867      0.112      0.636
 C7   C11 #15    H11_   1    1    5    0     114.191    110.549      3.642      0.180      0.636
 C10  C11 #15    H11    1    1    5    0     113.490    110.549      2.941      0.118      0.636
 C10  C11 #15    H11_   1    1    5    0     113.296    110.549      2.747      0.103      0.636
 H11  C11 #15    H11_   5    1    5    0     108.452    108.836     -0.384      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =    34.2417


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #5      C2     7    3    2    1     117.832     -4.791      0.009     -0.084      0.794
 C2   C1 #5      O1     2    3    7    1     117.832     -4.791      0.004     -0.011      0.214
 O1   C1 #5      C6     7    3    1    0     122.952     -1.458      0.009     -0.027      0.856
 C6   C1 #5      O1     1    3    7    0     122.952     -1.458      0.022     -0.012      0.154
 C2   C1 #5      C6     2    3    1    2     119.197      2.344      0.004      0.011      0.409
 C6   C1 #5      C2     1    3    2    2     119.197      2.344      0.022      0.032      0.246
 C1   C2 #6      C3     3    2    2    2     123.084     11.787      0.004      0.015      0.112
 C3   C2 #6      C1     2    2    3    2     123.084     11.787      0.002      0.009      0.155
 C1   C2 #6      H2     3    2    5    1     115.025     -2.266      0.004     -0.007      0.264
 H2   C2 #6      C1     5    2    3    1     115.025     -2.266      0.002     -0.002      0.156
 C3   C2 #6      H2     2    2    5    0     121.864      0.860      0.002      0.001      0.207
 H2   C2 #6      C3     5    2    2    0     121.864      0.860      0.002      0.001      0.157
 BR1  C3 #7      C2    13    2    2    0     120.380     -2.337      0.019     -0.055      0.500
 C2   C3 #7      BR1    2    2   13    0     120.380     -2.337      0.002     -0.003      0.300
 BR1  C3 #7      C4    13    2    3    1     117.832      1.189      0.019      0.028      0.500
 C4   C3 #7      BR1    3    2   13    1     117.832      1.189      0.022      0.020      0.300
 C2   C3 #7      C4     2    2    3    2     121.768     10.471      0.002      0.008      0.155
 C4   C3 #7      C2     3    2    2    2     121.768     10.471      0.022      0.066      0.112
 O2   C4 #8      C3     7    3    2    1     120.773     -1.850      0.010     -0.036      0.794
 C3   C4 #8      O2     2    3    7    1     120.773     -1.850      0.022     -0.022      0.214
 O2   C4 #8      C5     7    3    1    0     119.708     -4.702      0.010     -0.098      0.856
 C5   C4 #8      O2     1    3    7    0     119.708     -4.702      0.018     -0.033      0.154
 C3   C4 #8      C5     2    3    1    2     119.498      2.645      0.022      0.061      0.409
 C5   C4 #8      C3     1    3    2    2     119.498      2.645      0.018      0.030      0.246
 C4   C5 #9      C6     3    1    1    0     117.101      9.584      0.018      0.041      0.092
 C6   C5 #9      C4     1    1    3    0     117.101      9.584      0.037      0.189      0.211
 C4   C5 #9      C10    3    1    1    0     111.329      3.812      0.018      0.016      0.092
 C10  C5 #9      C4     1    1    3    0     111.329      3.812      0.046      0.092      0.211
 C4   C5 #9      H5     3    1    5    0     106.036     -2.349      0.018     -0.017      0.157
 H5   C5 #9      C4     5    1    3    0     106.036     -2.349      0.006     -0.004      0.115
 C6   C5 #9      C10    1    1    1    0     102.485     -7.123      0.037     -0.137      0.206
 C10  C5 #9      C6     1    1    1    0     102.485     -7.123      0.046     -0.168      0.206
 C6   C5 #9      H5     1    1    5    0     111.193      0.644      0.037      0.014      0.227
 H5   C5 #9      C6     5    1    1    0     111.193      0.644      0.006      0.001      0.070
 C10  C5 #9      H5     1    1    5    0     108.531     -2.018      0.046     -0.052      0.227
 H5   C5 #9      C10    5    1    1    0     108.531     -2.018      0.006     -0.002      0.070
 BR2  C6 #10     C1    13    1    3    0     104.434      0.789      0.022      0.022      0.500
 C1   C6 #10     BR2    3    1   13    0     104.434      0.789      0.022      0.013      0.300
 BR2  C6 #10     C5    13    1    1    0     109.750      2.930      0.022      0.081      0.500
 C5   C6 #10     BR2    1    1   13    0     109.750      2.930      0.037      0.082      0.300
 BR2  C6 #10     C7    13    1    1    0     109.909      3.089      0.022      0.085      0.500
 C7   C6 #10     BR2    1    1   13    0     109.909      3.089      0.043      0.100      0.300
 C1   C6 #10     C5     3    1    1    0     117.108      9.591      0.022      0.049      0.092
 C5   C6 #10     C1     1    1    3    0     117.108      9.591      0.037      0.189      0.211
 C1   C6 #10     C7     3    1    1    0     112.474      4.957      0.022      0.025      0.092
 C7   C6 #10     C1     1    1    3    0     112.474      4.957      0.043      0.112      0.211
 C5   C6 #10     C7     1    1    1    0     103.179     -6.429      0.037     -0.124      0.206
 C7   C6 #10     C5     1    1    1    0     103.179     -6.429      0.043     -0.142      0.206
 C6   C7 #11     C8     1    1    2    0     107.892     -1.553      0.043     -0.023      0.136
 C8   C7 #11     C6     2    1    1    0     107.892     -1.553      0.035     -0.027      0.197
 C6   C7 #11     C11    1    1    1    0     101.866     -7.742      0.043     -0.171      0.206
 C11  C7 #11     C6     1    1    1    0     101.866     -7.742      0.029     -0.116      0.206
 C6   C7 #11     H7     1    1    5    0     117.550      7.001      0.043      0.171      0.227
 H7   C7 #11     C6     5    1    1    0     117.550      7.001     -0.002     -0.002      0.070
 C8   C7 #11     C11    2    1    1    0      97.706    -11.739      0.035     -0.204      0.197
 C11  C7 #11     C8     1    1    2    0      97.706    -11.739      0.029     -0.116      0.136
 C8   C7 #11     H7     2    1    5    0     114.591      4.299      0.035      0.089      0.234
 H7   C7 #11     C8     5    1    2    0     114.591      4.299     -0.002     -0.001      0.088
 C11  C7 #11     H7     1    1    5    0     114.780      4.231      0.029      0.070      0.227
 H7   C7 #11     C11    5    1    1    0     114.780      4.231     -0.002     -0.001      0.070
 C7   C8 #12     C9     1    2    2    0     107.119    -15.022      0.035     -0.269      0.203
 C9   C8 #12     C7     2    2    1    0     107.119    -15.022      0.008     -0.060      0.207
 C7   C8 #12     H8     1    2    5    0     125.701      5.593      0.035      0.106      0.215
 H8   C8 #12     C7     5    2    1    0     125.701      5.593     -0.002     -0.003      0.128
 C9   C8 #12     H8     2    2    5    0     127.129      6.125      0.008      0.024      0.207
 H8   C8 #12     C9     5    2    2    0     127.129      6.125     -0.002     -0.004      0.157
 C8   C9 #13     C10    2    2    1    0     107.276    -14.865      0.008     -0.059      0.207
 C10  C9 #13     C8     1    2    2    0     107.276    -14.865      0.031     -0.237      0.203
 C8   C9 #13     H9     2    2    5    0     127.042      6.038      0.008      0.024      0.207
 H9   C9 #13     C8     5    2    2    0     127.042      6.038     -0.002     -0.004      0.157
 C10  C9 #13     H9     1    2    5    0     125.678      5.570      0.031      0.094      0.215
 H9   C9 #13     C10    5    2    1    0     125.678      5.570     -0.002     -0.003      0.128
 C5   C10 #14    C9     1    1    2    0     109.743      0.298      0.046      0.005      0.136
 C9   C10 #14    C5     2    1    1    0     109.743      0.298      0.031      0.005      0.197
 C5   C10 #14    C11    1    1    1    0     100.709     -8.899      0.046     -0.210      0.206
 C11  C10 #14    C5     1    1    1    0     100.709     -8.899      0.025     -0.113      0.206
 C5   C10 #14    H10    1    1    5    0     116.208      5.659      0.046      0.147      0.227
 H10  C10 #14    C5     5    1    1    0     116.208      5.659     -0.002     -0.002      0.070
 C9   C10 #14    C11    2    1    1    0      98.294    -11.151      0.031     -0.173      0.197
 C11  C10 #14    C9     1    1    2    0      98.294    -11.151      0.025     -0.094      0.136
 C9   C10 #14    H10    2    1    5    0     114.715      4.423      0.031      0.081      0.234
 H10  C10 #14    C9     5    1    2    0     114.715      4.423     -0.002     -0.002      0.088
 C11  C10 #14    H10    1    1    5    0     114.950      4.401      0.025      0.062      0.227
 H10  C10 #14    C11    5    1    1    0     114.950      4.401     -0.002     -0.001      0.070
 C7   C11 #15    C10    1    1    1    0      93.560    -16.048      0.029     -0.240      0.206
 C10  C11 #15    C7     1    1    1    0      93.560    -16.048      0.025     -0.204      0.206
 C7   C11 #15    H11    1    1    5    0     113.416      2.867      0.029      0.047      0.227
 H11  C11 #15    C7     5    1    1    0     113.416      2.867      0.005      0.003      0.070
 C7   C11 #15    H11_   1    1    5    0     114.191      3.642      0.029      0.060      0.227
 H11_ C11 #15    C7     5    1    1    0     114.191      3.642      0.002      0.001      0.070
 C10  C11 #15    H11    1    1    5    0     113.490      2.941      0.025      0.041      0.227
 H11  C11 #15    C10    5    1    1    0     113.490      2.941      0.005      0.003      0.070
 C10  C11 #15    H11_   1    1    5    0     113.296      2.747      0.025      0.039      0.227
 H11_ C11 #15    C10    5    1    1    0     113.296      2.747      0.002      0.001      0.070
 H11  C11 #15    H11_   5    1    5    0     108.452     -0.384      0.005     -0.001      0.115
 H11_ C11 #15    H11    5    1    5    0     108.452     -0.384      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9177


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C6 #10         7  3  2  1        -1.324       0.005      0.138
 O1   C1   C6   C2 #6          7  3  1  2         1.395       0.006      0.138
 C2   C1   C6   O1 #3          2  3  1  7        -1.341       0.005      0.138
 C1   C2   C3   H2 #16         3  2  2  5        -1.694       0.001      0.012
 C1   C2   H2   C3 #7          3  2  5  2         1.567       0.001      0.012
 C3   C2   H2   C1 #5          2  2  5  3        -1.672       0.001      0.012
 BR1  C3   C2   C4 #8         13  2  2  3        -1.395       0.001      0.020
 BR1  C3   C4   C2 #6         13  2  3  2         1.361       0.001      0.020
 C2   C3   C4   BR1 #1         2  2  3 13        -1.416       0.001      0.020
 O2   C4   C3   C5 #9          7  3  2  1         1.447       0.006      0.138
 O2   C4   C5   C3 #7          7  3  1  2        -1.431       0.006      0.138
 C3   C4   C5   O2 #4          2  3  1  7         1.428       0.006      0.138
 C7   C8   C9   H8 #20         1  2  2  5         1.977       0.001      0.013
 C7   C8   H8   C9 #13         1  2  5  2        -2.327       0.002      0.013
 C9   C8   H8   C7 #11         2  2  5  1         2.370       0.002      0.013
 C8   C9   C10  H9 #21         2  2  1  5         0.508       0.000      0.013
 C8   C9   H9   C10 #14        2  2  5  1        -0.608       0.000      0.013
 C10  C9   H9   C8 #12         1  2  5  2         0.597       0.000      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0446


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C3 #7      C2 #6      C1       13   2   2   3     0     178.500     0.008   0.000  12.000   0.000
 BR1  C3 #7      C2 #6      H2       13   2   2   5     0       0.495     0.001   0.000  12.000   0.000
 BR1  C3 #7      C4 #8      O2       13   2   3   7     1      -8.766     0.058   0.000   2.500   0.000
 BR1  C3 #7      C4 #8      C5       13   2   3   1     1     169.571     0.082   0.000   2.500   0.000
 BR2  C6 #10     C1 #5      O1       13   1   3   7     0     -69.929     0.379   0.000   0.400   0.400
 BR2  C6 #10     C1 #5      C2       13   1   3   2     2     108.473     0.769   0.000   0.500   0.350
 BR2  C6 #10     C5 #9      C4       13   1   1   3     0    -116.940     0.298   0.000   0.000   0.300
 BR2  C6 #10     C5 #9      C10      13   1   1   1     0     120.933     0.300   0.000   0.000   0.300
 BR2  C6 #10     C5 #9      H5       13   1   1   5     0       5.149     0.295   0.000   0.000   0.300
 BR2  C6 #10     C7 #11     C8       13   1   1   2     0     173.603     0.008   0.000   0.000   0.300
 BR2  C6 #10     C7 #11     C11      13   1   1   1     0     -84.168     0.105   0.000   0.000   0.300
 BR2  C6 #10     C7 #11     H7       13   1   1   5     0      42.179     0.061   0.000   0.000   0.300
 O1   C1 #5      C2 #6      C3        7   3   2   2     1    -168.758     0.079   0.362   1.978   0.000
 O1   C1 #5      C2 #6      H2        7   3   2   5     1       9.372     0.054   0.000   2.046   0.000
 O1   C1 #5      C6 #10     C5        7   3   1   1     0     168.487     0.042   0.825   0.139   0.325
 O1   C1 #5      C6 #10     C7        7   3   1   1     0      49.216     0.787   0.825   0.139   0.325
 O2   C4 #8      C3 #7      C2        7   3   2   2     1     169.633     0.067   0.362   1.978   0.000
 O2   C4 #8      C5 #9      C6        7   3   1   1     0    -171.267     0.025   0.825   0.139   0.325
 O2   C4 #8      C5 #9      C10       7   3   1   1     0     -53.845     0.755   0.825   0.139   0.325
 O2   C4 #8      C5 #9      H5        7   3   1   5     0      64.009    -0.660   0.659  -1.407   0.308
 C1   C2 #6      C3 #7      C4        3   2   2   3     0       0.141     0.000   0.000  12.000   0.000
 C1   C6 #10     C5 #9      C4        3   1   1   3     0       1.832    -0.694   0.443   0.000  -1.140
 C1   C6 #10     C5 #9      C10       3   1   1   1     0    -120.295     0.043   0.066  -0.156   0.143
 C1   C6 #10     C5 #9      H5        3   1   1   5     0     123.922    -0.017  -0.256   0.058   0.000
 C1   C6 #10     C7 #11     C8        3   1   1   2     0      57.707     0.001   0.000   0.000   0.300
 C1   C6 #10     C7 #11     C11       3   1   1   1     0     159.936     0.020   0.066  -0.156   0.143
 C1   C6 #10     C7 #11     H7        3   1   1   5     0     -73.717    -0.110  -0.256   0.058   0.000
 C2   C1 #5      C6 #10     C5        2   3   1   1     2     -13.111     0.336   0.000   0.500   0.350
 C2   C1 #5      C6 #10     C7        2   3   1   1     2    -132.383     0.587   0.000   0.500   0.350
 C2   C3 #7      C4 #8      C5        2   2   3   1     1     -12.029    -0.694  -0.325   1.553  -0.487
 C3   C2 #6      C1 #5      C6        2   2   3   1     1      12.759    -0.680  -0.325   1.553  -0.487
 C3   C4 #8      C5 #9      C6        2   3   1   1     2      10.378     0.341   0.000   0.500   0.350
 C3   C4 #8      C5 #9      C10       2   3   1   1     2     127.799     0.648   0.000   0.500   0.350
 C3   C4 #8      C5 #9      H5        2   3   1   5     2    -114.346     0.112   0.000   0.000   0.115
 C4   C3 #7      C2 #6      H2        3   2   2   5     0    -177.864     0.017   0.000  12.000   0.000
 C4   C5 #9      C6 #10     C7        3   1   1   1     0     125.952     0.051   0.066  -0.156   0.143
 C4   C5 #9      C10 #14    C9        3   1   1   2     0     -62.348     0.001   0.000   0.000   0.300
 C4   C5 #9      C10 #14    C11       3   1   1   1     0    -165.283     0.011   0.066  -0.156   0.143
 C4   C5 #9      C10 #14    H10       3   1   1   5     0      69.857    -0.121  -0.256   0.058   0.000
 C5   C6 #10     C7 #11     C8        1   1   1   2     0     -69.402     0.219  -0.295   0.438   0.584
 C5   C6 #10     C7 #11     C11       1   1   1   1     5      32.827     0.452   0.144  -0.547   1.126
 C5   C6 #10     C7 #11     H7        1   1   1   5     0     159.174     0.012   0.639  -0.630   0.264
 C5   C10 #14    C9 #13     C8        1   1   2   2     0     -70.012    -0.132  -0.494   0.274  -0.630
 C5   C10 #14    C9 #13     H9        1   1   2   5     0     109.362     0.356   0.075   0.000   0.358
 C5   C10 #14    C11 #15    C7        1   1   1   1     5      58.142    -0.282   0.144  -0.547   1.126
 C5   C10 #14    C11 #15    H11       1   1   1   5     0     175.606     0.001   0.639  -0.630   0.264
 C5   C10 #14    C11 #15    H11_      1   1   1   5     0     -60.139     0.005   0.639  -0.630   0.264
 C6   C1 #5      C2 #6      H2        1   3   2   5     1    -169.111     0.060   0.213   1.728  -0.042
 C6   C5 #9      C10 #14    C9        1   1   1   2     0      63.622     0.144  -0.295   0.438   0.584
 C6   C5 #9      C10 #14    C11       1   1   1   1     5     -39.313     0.207   0.144  -0.547   1.126
 C6   C5 #9      C10 #14    H10       1   1   1   5     0    -164.173     0.008   0.639  -0.630   0.264
 C6   C7 #11     C8 #12     C9        1   1   2   2     0      68.703    -0.131  -0.494   0.274  -0.630
 C6   C7 #11     C8 #12     H8        1   1   2   5     0    -108.862     0.354   0.075   0.000   0.358
 C6   C7 #11     C11 #15    C10       1   1   1   1     5     -55.788    -0.248   0.144  -0.547   1.126
 C6   C7 #11     C11 #15    H11       1   1   1   5     0    -173.313     0.002   0.639  -0.630   0.264
 C6   C7 #11     C11 #15    H11_      1   1   1   5     0      61.751    -0.018   0.639  -0.630   0.264
 C7   C6 #10     C5 #9      C10       1   1   1   1     5       3.825     1.256   0.144  -0.547   1.126
 C7   C6 #10     C5 #9      H5        1   1   1   5     0    -111.959    -0.089   0.639  -0.630   0.264
 C7   C8 #12     C9 #13     C10       1   2   2   1     5       1.270     0.006   0.000  12.000   0.000
 C7   C8 #12     C9 #13     H9        1   2   2   5     0    -178.093     0.013   0.000  12.000   0.000
 C7   C11 #15    C10 #14    C9        1   1   1   2     5     -53.882    -0.325   0.200  -0.800   1.500
 C7   C11 #15    C10 #14    H10       1   1   1   5     0    -176.147     0.001   0.639  -0.630   0.264
 C8   C7 #11     C11 #15    C10       2   1   1   1     5      54.408    -0.339   0.200  -0.800   1.500
 C8   C7 #11     C11 #15    H11       2   1   1   5     0     -63.118    -0.093   0.321  -0.411   0.144
 C8   C7 #11     C11 #15    H11_      2   1   1   5     0     171.946     0.000   0.321  -0.411   0.144
 C8   C9 #13     C10 #14    C11       2   2   1   1     5      34.573    -0.248   0.000   0.000  -0.650
 C8   C9 #13     C10 #14    H10       2   2   1   5     0     157.010    -0.214   0.501  -0.410  -0.535
 C9   C8 #12     C7 #11     C11       2   2   1   1     5     -36.469    -0.217   0.000   0.000  -0.650
 C9   C8 #12     C7 #11     H7        2   2   1   5     0    -158.277    -0.194   0.501  -0.410  -0.535
 C9   C10 #14    C5 #9      H5        2   1   1   5     0    -178.685     0.000   0.321  -0.411   0.144
 C9   C10 #14    C11 #15    H11       2   1   1   5     0      63.582    -0.096   0.321  -0.411   0.144
 C9   C10 #14    C11 #15    H11_      2   1   1   5     0    -172.163     0.000   0.321  -0.411   0.144
 C10  C9 #13     C8 #12     H8        1   2   2   5     0     178.790     0.005   0.000  12.000   0.000
 C10  C11 #15    C7 #11     H7        1   1   1   5     0     176.075     0.001   0.639  -0.630   0.264
 C11  C7 #11     C8 #12     H8        1   1   2   5     0     145.966     0.223   0.075   0.000   0.358
 C11  C10 #14    C5 #9      H5        1   1   1   5     0      78.380    -0.164   0.639  -0.630   0.264
 C11  C10 #14    C9 #13     H9        1   1   2   5     0    -146.052     0.222   0.075   0.000   0.358
 H7   C7 #11     C8 #12     H8        5   1   2   5     0      24.159    -0.403  -0.523  -0.228   0.208
 H7   C7 #11     C11 #15    H11       5   1   1   5     0      58.549    -0.792   0.284  -1.386   0.314
 H7   C7 #11     C11 #15    H11_      5   1   1   5     0     -66.387    -0.956   0.284  -1.386   0.314
 H10  C10 #14    C5 #9      H5        5   1   1   5     0     -46.480    -0.451   0.284  -1.386   0.314
 H10  C10 #14    C9 #13     H9        5   1   2   5     0     -23.616    -0.400  -0.523  -0.228   0.208
 H10  C10 #14    C11 #15    H11       5   1   1   5     0     -58.683    -0.795   0.284  -1.386   0.314
 H10  C10 #14    C11 #15    H11_      5   1   1   5     0      65.572    -0.942   0.284  -1.386   0.314
 H8   C8 #12     C9 #13     H9        5   2   2   5     0      -0.574     0.001   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.6166


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    10.159    20.948    53.247   -32.299   -10.789     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      BR2 #2      3.242    0.691    1.796   -1.106    9.918  4.013  0.138 
 O2 #4      BR1 #1      3.061    1.718    3.318   -1.601    5.020  4.013  0.138 
 C1 #5      BR1 #1      4.200   -0.157    0.146   -0.302   -3.188  4.175  0.157 
 C1 #5      O2 #4       4.145   -0.052    0.020   -0.071  -22.318  3.776  0.066 
 C2 #6      BR2 #2      3.777    0.016    0.729   -0.713    2.029  4.265  0.162 
 C2 #6      O2 #4       3.570   -0.029    0.194   -0.223    5.318  3.916  0.061 
 C3 #7      BR2 #2      4.256   -0.162    0.166   -0.328   -2.207  4.265  0.162 
 C3 #7      O1 #3       3.540   -0.020    0.215   -0.235   -4.920  3.916  0.061 
 C4 #8      BR2 #2      3.989   -0.144    0.280   -0.423   -7.014  4.175  0.157 
 C4 #8      O1 #3       4.139   -0.052    0.020   -0.072  -22.349  3.776  0.066 
 C4 #8      C1 #5       2.923    1.392    2.396   -1.004   20.490  3.984  0.068 
 C5 #9      BR1 #1      4.291   -0.149    0.103   -0.253   -0.385  4.157  0.156 
 C5 #9      O1 #3       3.752   -0.067    0.065   -0.132   -2.277  3.747  0.067 
 C5 #9      C2 #6       2.953    1.587    2.653   -1.066   -0.686  4.075  0.067 
 C6 #10     BR1 #1      4.829   -0.094    0.022   -0.116   -2.179  4.157  0.156 
 C6 #10     O2 #4       3.732   -0.067    0.070   -0.137  -10.924  3.747  0.067 
 C6 #10     C3 #7       2.959    1.552    2.605   -1.054    2.996  4.075  0.067 
 C7 #11     O1 #3       2.982    0.431    1.016   -0.585   -6.470  3.747  0.067 
 C7 #11     C2 #6       3.764   -0.043    0.180   -0.223   -1.224  4.075  0.067 
 C7 #11     C3 #7       4.161   -0.065    0.051   -0.116    1.356  4.075  0.067 
 C7 #11     C4 #8       3.628   -0.037    0.204   -0.240    4.628  3.961  0.068 
 C8 #12     BR2 #2      4.250   -0.162    0.169   -0.331    3.839  4.265  0.162 
 C8 #12     O1 #3       3.352    0.075    0.410   -0.335   16.034  3.916  0.061 
 C8 #12     O2 #4       4.403   -0.043    0.013   -0.056   12.249  3.916  0.061 
 C8 #12     C1 #5       2.936    1.810    2.960   -1.149  -11.888  4.095  0.067 
 C8 #12     C2 #6       3.804   -0.027    0.229   -0.256    3.367  4.193  0.068 
 C8 #12     C3 #7       4.077   -0.066    0.097   -0.163   -2.885  4.193  0.068 
 C8 #12     C4 #8       3.624    0.008    0.305   -0.297  -12.884  4.095  0.067 
 C8 #12     C5 #9       2.904    1.931    3.119   -1.188   -1.482  4.075  0.067 
 C9 #13     BR2 #2      4.694   -0.126    0.047   -0.172    4.640  4.265  0.162 
 C9 #13     O1 #3       4.256   -0.050    0.021   -0.070   12.668  3.916  0.061 
 C9 #13     O2 #4       3.458    0.011    0.285   -0.274   15.551  3.916  0.061 
 C9 #13     C1 #5       3.506    0.082    0.450   -0.367  -13.310  4.095  0.067 
 C9 #13     C2 #6       3.987   -0.060    0.128   -0.188    3.215  4.193  0.068 
 C9 #13     C3 #7       3.804   -0.027    0.229   -0.256   -3.089  4.193  0.068 
 C9 #13     C4 #8       2.997    1.421    2.429   -1.008  -11.651  4.095  0.067 
 C9 #13     C6 #10      2.855    2.333    3.657   -1.324   -7.191  4.075  0.067 
 C10 #14    BR2 #2      3.889   -0.120    0.361   -0.481   -2.010  4.157  0.156 
 C10 #14    O2 #4       2.937    0.552    1.198   -0.646   -6.568  3.747  0.067 
 C10 #14    C1 #5       3.576   -0.021    0.243   -0.264    4.695  3.961  0.068 
 C10 #14    C2 #6       4.097   -0.066    0.062   -0.128   -1.501  4.075  0.067 
 C10 #14    C3 #7       3.738   -0.037    0.196   -0.234    1.130  4.075  0.067 
 C11 #15    BR2 #2      3.402    0.609    1.755   -1.146    0.000  4.157  0.156 
 C11 #15    C1 #5       3.762   -0.060    0.130   -0.190    0.000  3.961  0.068 
 C11 #15    C4 #8       3.748   -0.058    0.136   -0.194    0.000  3.961  0.068 
 H2 #16     BR1 #1      2.938    0.804    1.491   -0.686   -1.375  3.900  0.055 
 H2 #16     O1 #3       2.514    0.419    0.824   -0.405   -8.305  3.280  0.036 
 H2 #16     C4 #8       3.470   -0.025    0.049   -0.074    5.250  3.633  0.027 
 H2 #16     C6 #10      3.521   -0.028    0.037   -0.065    3.044  3.599  0.028 
 H7 #17     BR2 #2      3.025    0.535    1.105   -0.570    0.000  3.900  0.055 
 H7 #17     O1 #3       3.029   -0.023    0.098   -0.121    0.000  3.280  0.036 
 H7 #17     C1 #5       3.012    0.081    0.267   -0.185    0.000  3.633  0.027 
 H7 #17     C5 #9       3.423   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H7 #17     C9 #13      3.254    0.028    0.162   -0.133    0.000  3.793  0.025 
 H7 #17     C10 #14     3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H10 #18    O2 #4       2.901    0.005    0.166   -0.161    0.000  3.280  0.036 
 H10 #18    C4 #8       2.945    0.129    0.344   -0.215    0.000  3.633  0.027 
 H10 #18    C6 #10      3.419   -0.025    0.054   -0.078    0.000  3.599  0.028 
 H10 #18    C7 #11      3.274   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H10 #18    C8 #12      3.250    0.029    0.164   -0.134    0.000  3.793  0.025 
 H5 #19     BR2 #2      2.740    1.861    2.932   -1.071    0.000  3.900  0.055 
 H5 #19     O2 #4       2.673    0.153    0.426   -0.273    0.000  3.280  0.036 
 H5 #19     C1 #5       3.367   -0.019    0.072   -0.090    0.000  3.633  0.027 
 H5 #19     C2 #6       3.675   -0.024    0.037   -0.060    0.000  3.793  0.025 
 H5 #19     C3 #7       3.228    0.037    0.178   -0.140    0.000  3.793  0.025 
 H5 #19     C7 #11      3.124    0.020    0.161   -0.141    0.000  3.599  0.028 
 H5 #19     C8 #12      3.873   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H5 #19     C9 #13      3.451   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H5 #19     C11 #15     2.740    0.358    0.687   -0.329    0.000  3.599  0.028 
 H5 #19     H10 #18     2.515    0.038    0.165   -0.127    0.000  2.970  0.022 
 H8 #20     O1 #3       3.391   -0.035    0.024   -0.058   -8.252  3.280  0.036 
 H8 #20     C1 #5       3.309   -0.013    0.088   -0.101    7.335  3.633  0.027 
 H8 #20     C5 #9       3.883   -0.024    0.010   -0.034    0.773  3.599  0.028 
 H8 #20     C6 #10      3.267   -0.011    0.094   -0.105    3.277  3.599  0.028 
 H8 #20     C10 #14     3.360   -0.021    0.067   -0.088    1.514  3.599  0.028 
 H8 #20     C11 #15     3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H8 #20     H7 #17      2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H9 #21     O2 #4       3.545   -0.030    0.013   -0.043   -7.897  3.280  0.036 
 H9 #21     C4 #8       3.376   -0.019    0.069   -0.089    7.191  3.633  0.027 
 H9 #21     C5 #9       3.299   -0.016    0.084   -0.099    0.680  3.599  0.028 
 H9 #21     C6 #10      3.826   -0.025    0.013   -0.038    3.739  3.599  0.028 
 H9 #21     C7 #11      3.361   -0.021    0.066   -0.088    1.514  3.599  0.028 
 H9 #21     C11 #15     3.298   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H9 #21     H10 #18     2.630    0.002    0.097   -0.095    0.000  2.970  0.022 
 H9 #21     H8 #20      2.645   -0.001    0.091   -0.092    2.080  2.970  0.022 
 H11 #22    BR2 #2      4.384   -0.039    0.012   -0.051    0.000  3.900  0.055 
 H11 #22    C5 #9       3.393   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H11 #22    C6 #10      3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H11 #22    C8 #12      2.578    1.184    1.778   -0.593    0.000  3.793  0.025 
 H11 #22    C9 #13      2.589    1.131    1.708   -0.577    0.000  3.793  0.025 
 H11 #22    H7 #17      2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H11 #22    H10 #18     2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H11_ #23   BR2 #2      3.010    0.576    1.164   -0.588    0.000  3.900  0.055 
 H11_ #23   C5 #9       2.626    0.619    1.050   -0.431    0.000  3.599  0.028 
 H11_ #23   C6 #10      2.679    0.482    0.862   -0.380    0.000  3.599  0.028 
 H11_ #23   C8 #12      3.320    0.011    0.128   -0.117    0.000  3.793  0.025 
 H11_ #23   C9 #13      3.318    0.011    0.129   -0.118    0.000  3.793  0.025 
 H11_ #23   H7 #17      2.675   -0.006    0.080   -0.085    0.000  2.970  0.022 
 H11_ #23   H10 #18     2.655   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H11_ #23   H5 #19      2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMKAQ

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           3
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    O1 #2         7    O2 #3         6    C2 #4         1
 C3 #5        20    C4 #6        20    C5 #7        20    C6 #8        20
 C7 #9         4    N1 #10       42    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       COO    O1 #2       O=CO   O2 #3       OC=O   C2 #4       CR  
 C3 #5       CR4R   C4 #6       CR4R   C5 #7       CR4R   C6 #8       CR4R
 C7 #9       CSP    N1 #10      NSP    H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.667    O1 #2     -0.570    O2 #3     -0.430    C2 #4      0.280
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.181    C6 #8      0.053
 C7 #9      0.376    N1 #10    -0.557    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N1 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -7.61770
 
 Bond Stretching          0.66551
 Angle Bending            6.85843
 Out-of-Plane Bending     0.00041
 Stretch-Bend            -0.41025
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           7.26146
     Total Torsion        7.26146
 Nonbonded
     vdW Repulsion       15.51645
     vdW Attraction     -11.23105
     Net vdW              4.28540
 Electrostatic          -26.27867
 
     RMS gradient =  3.02E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #2          3    7     0      1.222    1.222    0.000     0.000    12.950
 C1 #1      O2 #3          3    6     0      1.367    1.355    0.012     0.062     5.801
 C1 #1      C6 #8          3   20     0      1.540    1.530    0.010     0.021     3.298
 O2 #3      C2 #4          6    1     0      1.438    1.418    0.020     0.146     5.047
 C2 #4      C3 #5          1   20     0      1.519    1.504    0.015     0.074     4.650
 C2 #4      H1 #11         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #4      H2 #12         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      C4 #6         20   20     0      1.547    1.526    0.021     0.112     3.663
 C3 #5      C6 #8         20   20     0      1.535    1.526    0.009     0.023     3.663
 C3 #5      H3 #13        20    5     0      1.095    1.093    0.002     0.001     4.852
 C4 #6      C5 #7         20   20     0      1.546    1.526    0.020     0.098     3.663
 C4 #6      H4 #14        20    5     0      1.094    1.093    0.001     0.001     4.852
 C4 #6      H5 #15        20    5     0      1.097    1.093    0.004     0.005     4.852
 C5 #7      C6 #8         20   20     0      1.543    1.526    0.017     0.071     3.663
 C5 #7      C7 #9         20    4     0      1.445    1.436    0.009     0.028     5.178
 C5 #7      H6 #16        20    5     0      1.100    1.093    0.007     0.015     4.852
 C6 #8      H7 #17        20    5     0      1.097    1.093    0.004     0.005     4.852
 C7 #9      N1 #10         4   42     0      1.159    1.160   -0.001     0.000    16.582

      TOTAL BOND STRAIN ENERGY =     0.6655


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      O2     7    3    6    0     123.014    124.425     -1.411      0.051      1.155
 O1   C1 #1      C6     7    3   20    0     128.241    129.492     -1.251      0.025      0.713
 O2   C1 #1      C6     6    3   20    0     108.745    113.581     -4.836      0.626      1.182
 C1   O2 #3      C2     3    6    1    0     110.458    108.055      2.403      0.115      0.923
 O2   C2 #4      C3     6    1   20    0     109.169    108.202      0.967      0.026      1.293
 O2   C2 #4      H1     6    1    5    0     107.554    108.577     -1.023      0.018      0.781
 O2   C2 #4      H2     6    1    5    0     108.892    108.577      0.315      0.002      0.781
 C3   C2 #4      H1    20    1    5    0     111.143    111.000      0.143      0.000      0.706
 C3   C2 #4      H2    20    1    5    0     111.677    111.000      0.677      0.007      0.706
 H1   C2 #4      H2     5    1    5    0     108.294    108.836     -0.542      0.003      0.516
 C2   C3 #5      C4     1   20   20    0     117.437    113.313      4.124      0.182      0.502
 C2   C3 #5      C6     1   20   20    0     101.966    113.313    -11.347      1.529      0.502
 C2   C3 #5      H3     1   20    5    0     115.767    114.057      1.710      0.026      0.417
 C4   C3 #5      C6    20   20   20    4      88.271     90.294     -2.023      0.105      1.149
 C4   C3 #5      H3    20   20    5    0     114.147    113.940      0.207      0.001      0.564
 C6   C3 #5      H3    20   20    5    0     115.327    113.940      1.387      0.024      0.564
 C3   C4 #6      C5    20   20   20    4      88.274     90.294     -2.020      0.104      1.149
 C3   C4 #6      H4    20   20    5    0     114.895    113.940      0.955      0.011      0.564
 C3   C4 #6      H5    20   20    5    0     114.348    113.940      0.408      0.002      0.564
 C5   C4 #6      H4    20   20    5    0     114.903    113.940      0.963      0.011      0.564
 C5   C4 #6      H5    20   20    5    0     115.146    113.940      1.206      0.018      0.564
 H4   C4 #6      H5     5   20    5    0     108.397    109.107     -0.710      0.005      0.439
 C4   C5 #7      C6    20   20   20    4      88.059     90.294     -2.235      0.128      1.149
 C4   C5 #7      C7    20   20    4    0     115.678    115.312      0.366      0.003      0.920
 C4   C5 #7      H6    20   20    5    0     111.310    113.940     -2.630      0.087      0.564
 C6   C5 #7      C7    20   20    4    0     117.501    115.312      2.189      0.095      0.920
 C6   C5 #7      H6    20   20    5    0     111.000    113.940     -2.940      0.109      0.564
 C7   C5 #7      H6     4   20    5    0     111.366    115.078     -3.712      0.181      0.584
 C1   C6 #8      C3     3   20   20    0     105.901    118.273    -12.372      3.095      0.849
 C1   C6 #8      C5     3   20   20    0     120.977    118.273      2.704      0.134      0.849
 C1   C6 #8      H7     3   20    5    0     111.273    112.989     -1.716      0.041      0.624
 C3   C6 #8      C5    20   20   20    4      88.799     90.294     -1.495      0.057      1.149
 C3   C6 #8      H7    20   20    5    0     114.028    113.940      0.088      0.000      0.564
 C5   C6 #8      H7    20   20    5    0     113.550    113.940     -0.390      0.002      0.564
 C5   C7 #9      N1    20    4   42    0     178.128    180.000     -1.872      0.036      0.469

     TOTAL ANGLE STRAIN ENERGY =     6.8584


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      O2     7    3    6    0     123.014     -1.411      0.000      0.001      0.578
 O2   C1 #1      O1     6    3    7    0     123.014     -1.411      0.012     -0.022      0.494
 O1   C1 #1      C6     7    3   20    0     128.241     -1.251      0.000      0.001      0.865
 C6   C1 #1      O1    20    3    7    0     128.241     -1.251      0.010      0.005     -0.181
 O2   C1 #1      C6     6    3   20    0     108.745     -4.836      0.012     -0.045      0.300
 C6   C1 #1      O2    20    3    6    0     108.745     -4.836      0.010     -0.035      0.300
 C1   O2 #3      C2     3    6    1    0     110.458      2.403      0.012      0.019      0.252
 C2   O2 #3      C1     1    6    3    0     110.458      2.403      0.020     -0.019     -0.153
 O2   C2 #4      C3     6    1   20    0     109.169      0.967      0.020      0.015      0.300
 C3   C2 #4      O2    20    1    6    0     109.169      0.967      0.015      0.011      0.300
 O2   C2 #4      H1     6    1    5    0     107.554     -1.023      0.020     -0.023      0.436
 H1   C2 #4      O2     5    1    6    0     107.554     -1.023      0.002      0.000      0.013
 O2   C2 #4      H2     6    1    5    0     108.892      0.315      0.020      0.007      0.436
 H2   C2 #4      O2     5    1    6    0     108.892      0.315      0.001      0.000      0.013
 C3   C2 #4      H1    20    1    5    0     111.143      0.143      0.015      0.002      0.327
 H1   C2 #4      C3     5    1   20    0     111.143      0.143      0.002      0.000      0.069
 C3   C2 #4      H2    20    1    5    0     111.677      0.677      0.015      0.008      0.327
 H2   C2 #4      C3     5    1   20    0     111.677      0.677      0.001      0.000      0.069
 H1   C2 #4      H2     5    1    5    0     108.294     -0.542      0.002      0.000      0.115
 H2   C2 #4      H1     5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 C2   C3 #5      C4     1   20   20    0     117.437      4.124      0.015      0.028      0.179
 C4   C3 #5      C2    20   20    1    0     117.437      4.124      0.021      0.001      0.004
 C2   C3 #5      C6     1   20   20    0     101.966    -11.347      0.015     -0.077      0.179
 C6   C3 #5      C2    20   20    1    0     101.966    -11.347      0.009     -0.001      0.004
 C2   C3 #5      H3     1   20    5    0     115.767      1.710      0.015      0.019      0.290
 H3   C3 #5      C2     5   20    1    0     115.767      1.710      0.002      0.001      0.098
 C4   C3 #5      C6    20   20   20    4      88.271     -2.023      0.021     -0.030      0.283
 C6   C3 #5      C4    20   20   20    4      88.271     -2.023      0.009     -0.014      0.283
 C4   C3 #5      H3    20   20    5    0     114.147      0.207      0.021      0.001      0.079
 H3   C3 #5      C4     5   20   20    0     114.147      0.207      0.002      0.000      0.101
 C6   C3 #5      H3    20   20    5    0     115.327      1.387      0.009      0.003      0.079
 H3   C3 #5      C6     5   20   20    0     115.327      1.387      0.002      0.001      0.101
 C3   C4 #6      C5    20   20   20    4      88.274     -2.020      0.021     -0.030      0.283
 C5   C4 #6      C3    20   20   20    4      88.274     -2.020      0.020     -0.028      0.283
 C3   C4 #6      H4    20   20    5    0     114.895      0.955      0.021      0.004      0.079
 H4   C4 #6      C3     5   20   20    0     114.895      0.955      0.001      0.000      0.101
 C3   C4 #6      H5    20   20    5    0     114.348      0.408      0.021      0.002      0.079
 H5   C4 #6      C3     5   20   20    0     114.348      0.408      0.004      0.000      0.101
 C5   C4 #6      H4    20   20    5    0     114.903      0.963      0.020      0.004      0.079
 H4   C4 #6      C5     5   20   20    0     114.903      0.963      0.001      0.000      0.101
 C5   C4 #6      H5    20   20    5    0     115.146      1.206      0.020      0.005      0.079
 H5   C4 #6      C5     5   20   20    0     115.146      1.206      0.004      0.001      0.101
 H4   C4 #6      H5     5   20    5    0     108.397     -0.710      0.001      0.000      0.182
 H5   C4 #6      H4     5   20    5    0     108.397     -0.710      0.004     -0.001      0.182
 C4   C5 #7      C6    20   20   20    4      88.059     -2.235      0.020     -0.031      0.283
 C6   C5 #7      C4    20   20   20    4      88.059     -2.235      0.017     -0.027      0.283
 C4   C5 #7      C7    20   20    4    0     115.678      0.366      0.020      0.005      0.300
 C7   C5 #7      C4     4   20   20    0     115.678      0.366      0.009      0.002      0.300
 C4   C5 #7      H6    20   20    5    0     111.310     -2.630      0.020     -0.010      0.079
 H6   C5 #7      C4     5   20   20    0     111.310     -2.630      0.007     -0.004      0.101
 C6   C5 #7      C7    20   20    4    0     117.501      2.189      0.017      0.028      0.300
 C7   C5 #7      C6     4   20   20    0     117.501      2.189      0.009      0.014      0.300
 C6   C5 #7      H6    20   20    5    0     111.000     -2.940      0.017     -0.010      0.079
 H6   C5 #7      C6     5   20   20    0     111.000     -2.940      0.007     -0.005      0.101
 C7   C5 #7      H6     4   20    5    0     111.366     -3.712      0.009     -0.025      0.300
 H6   C5 #7      C7     5   20    4    0     111.366     -3.712      0.007     -0.006      0.100
 C1   C6 #8      C3     3   20   20    0     105.901    -12.372      0.010     -0.090      0.300
 C3   C6 #8      C1    20   20    3    0     105.901    -12.372      0.009     -0.088      0.300
 C1   C6 #8      C5     3   20   20    0     120.977      2.704      0.010      0.020      0.300
 C5   C6 #8      C1    20   20    3    0     120.977      2.704      0.017      0.034      0.300
 C1   C6 #8      H7     3   20    5    0     111.273     -1.716      0.010      0.002     -0.049
 H7   C6 #8      C1     5   20    3    0     111.273     -1.716      0.004     -0.003      0.171
 C3   C6 #8      C5    20   20   20    4      88.799     -1.495      0.009     -0.010      0.283
 C5   C6 #8      C3    20   20   20    4      88.799     -1.495      0.017     -0.018      0.283
 C3   C6 #8      H7    20   20    5    0     114.028      0.088      0.009      0.000      0.079
 H7   C6 #8      C3     5   20   20    0     114.028      0.088      0.004      0.000      0.101
 C5   C6 #8      H7    20   20    5    0     113.550     -0.390      0.017     -0.001      0.079
 H7   C6 #8      C5     5   20   20    0     113.550     -0.390      0.004      0.000      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4102


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C6 #8          7  3  6 20         0.214       0.000      0.141
 O1   C1   C6   O2 #3          7  3 20  6        -0.229       0.000      0.141
 O2   C1   C6   O1 #2          6  3 20  7         0.190       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0004


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   O2 #3      C2 #4      C3        3   6   1  20     5     -17.323     0.305   0.000  -0.200   0.400
 C1   O2 #3      C2 #4      H1        3   6   1   5     0     103.373    -0.030   0.572   0.000  -0.304
 C1   O2 #3      C2 #4      H2        3   6   1   5     0    -139.483    -0.163   0.572   0.000  -0.304
 C1   C6 #8      C3 #5      C2        3  20  20   1     5     -15.031     0.201   0.000   0.000   0.236
 C1   C6 #8      C3 #5      C4        3  20  20  20     0     102.668     0.000   0.000   0.000   0.000
 C1   C6 #8      C3 #5      H3        3  20  20   5     0    -141.324     0.060   0.000   0.000   0.083
 C1   C6 #8      C5 #7      C4        3  20  20  20     0     -88.570     0.000   0.000   0.000   0.000
 C1   C6 #8      C5 #7      C7        3  20  20   4     0      29.539     0.102   0.000   0.000   0.200
 C1   C6 #8      C5 #7      H6        3  20  20   5     0     159.314     0.022   0.000   0.000   0.083
 O1   C1 #1      O2 #3      C2        7   3   6   1     0    -172.951     0.079   0.682   7.184  -0.935
 O1   C1 #1      C6 #8      C3        7   3  20  20     0    -174.344     0.000   0.000   0.000   0.000
 O1   C1 #1      C6 #8      C5        7   3  20  20     0     -75.972     0.000   0.000   0.000   0.000
 O1   C1 #1      C6 #8      H7        7   3  20   5     0      61.236     0.000   0.000   0.000  -0.131
 O2   C1 #1      C6 #8      C3        6   3  20  20     0       5.897    -0.293   0.000   0.000  -0.300
 O2   C1 #1      C6 #8      C5        6   3  20  20     0     104.269    -0.252   0.000   0.000  -0.300
 O2   C1 #1      C6 #8      H7        6   3  20   5     0    -118.522    -0.300   0.000   0.000  -0.300
 O2   C2 #4      C3 #5      C4        6   1  20  20     0     -74.680     0.049   0.000   0.000   0.350
 O2   C2 #4      C3 #5      C6        6   1  20  20     5      19.637     0.265   0.000   0.000   0.350
 O2   C2 #4      C3 #5      H3        6   1  20   5     0     145.642     0.215   0.000   0.000   0.350
 C2   O2 #3      C1 #1      C6        1   6   3  20     5       6.823     0.051   0.000   3.600   0.000
 C2   C3 #5      C4 #6      C5        1  20  20  20     0     121.851     0.079  -0.063  -0.064   0.140
 C2   C3 #5      C4 #6      H4        1  20  20   5     0    -121.377     0.422   0.067   0.081   0.347
 C2   C3 #5      C4 #6      H5        1  20  20   5     0       4.916     0.409   0.067   0.081   0.347
 C2   C3 #5      C6 #8      C5        1  20  20  20     0    -136.990     0.076  -0.063  -0.064   0.140
 C2   C3 #5      C6 #8      H7        1  20  20   5     0     107.656     0.409   0.067   0.081   0.347
 C3   C4 #6      C5 #7      C6       20  20  20  20     4     -19.166     0.000   0.000   0.000   0.000
 C3   C4 #6      C5 #7      C7       20  20  20   4     0    -138.925     0.155   0.000   0.000   0.200
 C3   C4 #6      C5 #7      H6       20  20  20   5     0      92.652     0.148  -0.057   0.000   0.307
 C3   C6 #8      C5 #7      C4       20  20  20  20     4      19.311     0.000   0.000   0.000   0.000
 C3   C6 #8      C5 #7      C7       20  20  20   4     0     137.420     0.161   0.000   0.000   0.200
 C3   C6 #8      C5 #7      H6       20  20  20   5     0     -92.805     0.149  -0.057   0.000   0.307
 C4   C3 #5      C2 #4      H1       20  20   1   5     0     166.844     0.041   0.000   0.000   0.361
 C4   C3 #5      C2 #4      H2       20  20   1   5     0      45.788     0.048   0.000   0.000   0.361
 C4   C3 #5      C6 #8      C5       20  20  20  20     4     -19.291     0.000   0.000   0.000   0.000
 C4   C3 #5      C6 #8      H7       20  20  20   5     0    -134.646     0.256  -0.057   0.000   0.307
 C4   C5 #7      C6 #8      H7       20  20  20   5     0     135.105     0.253  -0.057   0.000   0.307
 C5   C4 #6      C3 #5      C6       20  20  20  20     4      19.257     0.000   0.000   0.000   0.000
 C5   C4 #6      C3 #5      H3       20  20  20   5     0     -97.838     0.190  -0.057   0.000   0.307
 C5   C6 #8      C3 #5      H3       20  20  20   5     0      96.717     0.181  -0.057   0.000   0.307
 C6   C3 #5      C2 #4      H1       20  20   1   5     0     -98.839     0.261   0.000   0.000   0.361
 C6   C3 #5      C2 #4      H2       20  20   1   5     0     140.105     0.270   0.000   0.000   0.361
 C6   C3 #5      C4 #6      H4       20  20  20   5     0     136.029     0.248  -0.057   0.000   0.307
 C6   C3 #5      C4 #6      H5       20  20  20   5     0     -97.678     0.189  -0.057   0.000   0.307
 C6   C5 #7      C4 #6      H4       20  20  20   5     0    -135.931     0.249  -0.057   0.000   0.307
 C6   C5 #7      C4 #6      H5       20  20  20   5     0      97.034     0.184  -0.057   0.000   0.307
 C7   C5 #7      C4 #6      H4        4  20  20   5     0     104.310     0.168   0.000   0.000   0.200
 C7   C5 #7      C4 #6      H5        4  20  20   5     0     -22.725     0.137   0.000   0.000   0.200
 C7   C5 #7      C6 #8      H7        4  20  20   5     0    -106.786     0.177   0.000   0.000   0.200
 H1   C2 #4      C3 #5      H3        5   1  20   5     0      27.166     0.197   0.000   0.000   0.344
 H2   C2 #4      C3 #5      H3        5   1  20   5     0     -93.890     0.207   0.000   0.000   0.344
 H3   C3 #5      C4 #6      H4        5  20  20   5     0      18.934     0.328   0.000   0.000   0.424
 H3   C3 #5      C4 #6      H5        5  20  20   5     0     145.227     0.264   0.000   0.000   0.424
 H3   C3 #5      C6 #8      H7        5  20  20   5     0     -18.637     0.331   0.000   0.000   0.424
 H4   C4 #6      C5 #7      H6        5  20  20   5     0     -24.113     0.276   0.000   0.000   0.424
 H5   C4 #6      C5 #7      H6        5  20  20   5     0    -151.148     0.199   0.000   0.000   0.424
 H6   C5 #7      C6 #8      H7        5  20  20   5     0      22.989     0.288   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =     7.2615


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -21.993     4.285    15.516   -11.231   -26.279     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #2       3.469   -0.045    0.175   -0.220  -11.294  3.747  0.067 
 C3 #5      O1 #2       3.647   -0.065    0.094   -0.159    0.000  3.747  0.067 
 C4 #6      C1 #1       3.039    0.772    1.526   -0.754    0.000  3.961  0.068 
 C4 #6      O1 #2       4.055   -0.055    0.024   -0.079    0.000  3.747  0.067 
 C4 #6      O2 #3       3.171    0.142    0.561   -0.419    0.000  3.771  0.068 
 C5 #7      O1 #2       3.406   -0.029    0.219   -0.248   -7.435  3.747  0.067 
 C5 #7      O2 #3       3.458   -0.038    0.201   -0.239   -5.525  3.771  0.068 
 C5 #7      C2 #4       3.353    0.100    0.485   -0.386    3.709  3.938  0.068 
 C7 #9      C1 #1       3.075    0.960    1.790   -0.830   19.993  4.073  0.067 
 C7 #9      O1 #2       3.350    0.060    0.387   -0.326  -20.935  3.889  0.062 
 C7 #9      O2 #3       4.000   -0.062    0.047   -0.109  -13.261  3.909  0.064 
 C7 #9      C2 #4       4.309   -0.059    0.030   -0.089    8.023  4.053  0.067 
 C7 #9      C3 #5       3.412    0.137    0.547   -0.410    0.000  4.053  0.067 
 N1 #10     C1 #1       3.804   -0.067    0.108   -0.175  -32.015  3.938  0.070 
 N1 #10     O1 #2       3.766   -0.069    0.059   -0.128   27.631  3.717  0.070 
 N1 #10     C3 #5       4.508   -0.044    0.011   -0.055    0.000  3.914  0.070 
 N1 #10     C4 #6       3.552   -0.028    0.235   -0.263    0.000  3.914  0.070 
 N1 #10     C6 #8       3.602   -0.042    0.198   -0.240   -2.014  3.914  0.070 
 H1 #11     C1 #1       2.898    0.172    0.410   -0.238    0.000  3.633  0.027 
 H1 #11     C4 #6       3.544   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H1 #11     C6 #8       2.959    0.100    0.300   -0.200    0.000  3.599  0.028 
 H2 #12     C1 #1       3.144    0.022    0.163   -0.141    0.000  3.633  0.027 
 H2 #12     C4 #6       2.814    0.242    0.518   -0.277    0.000  3.599  0.028 
 H2 #12     C6 #8       3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H3 #13     C1 #1       3.368   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H3 #13     O2 #3       3.334   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H3 #13     C5 #7       2.757    0.327    0.643   -0.316    0.000  3.599  0.028 
 H3 #13     H1 #11      2.436    0.080    0.236   -0.156    0.000  2.970  0.022 
 H3 #13     H2 #12      2.810   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H4 #14     C2 #4       3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H4 #14     C6 #8       3.063    0.042    0.202   -0.160    0.000  3.599  0.028 
 H4 #14     C7 #9       3.202    0.038    0.181   -0.143    0.000  3.763  0.025 
 H4 #14     H3 #13      2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H5 #15     C1 #1       3.122    0.030    0.177   -0.147    0.000  3.633  0.027 
 H5 #15     O2 #3       3.021   -0.015    0.117   -0.132    0.000  3.325  0.035 
 H5 #15     C2 #4       2.724    0.388    0.729   -0.341    0.000  3.599  0.028 
 H5 #15     C6 #8       2.753    0.335    0.653   -0.319    0.000  3.599  0.028 
 H5 #15     C7 #9       2.693    0.692    1.127   -0.435    0.000  3.763  0.025 
 H5 #15     N1 #10      3.467   -0.029    0.042   -0.071    0.000  3.563  0.030 
 H5 #15     H2 #12      2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H5 #15     H3 #13      3.102   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H6 #16     C1 #1       3.575   -0.027    0.034   -0.061    0.000  3.633  0.027 
 H6 #16     C3 #5       2.682    0.476    0.853   -0.377    0.000  3.599  0.028 
 H6 #16     N1 #10      3.168    0.000    0.128   -0.128    0.000  3.563  0.030 
 H6 #16     H3 #13      2.876   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H6 #16     H4 #14      2.443    0.076    0.229   -0.154    0.000  2.970  0.022 
 H6 #16     H5 #15      3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7 #17     O1 #2       2.877    0.013    0.183   -0.170    0.000  3.280  0.036 
 H7 #17     O2 #3       3.104   -0.027    0.084   -0.111    0.000  3.325  0.035 
 H7 #17     C2 #4       3.064    0.041    0.201   -0.160    0.000  3.599  0.028 
 H7 #17     C4 #6       3.052    0.047    0.211   -0.164    0.000  3.599  0.028 
 H7 #17     C7 #9       3.226    0.029    0.166   -0.137    0.000  3.763  0.025 
 H7 #17     H3 #13      2.471    0.059    0.201   -0.142    0.000  2.970  0.022 
 H7 #17     H6 #16      2.409    0.100    0.268   -0.168    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMWOQ

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C2 #2        63    C3 #3        64    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        63
 C9 #9        64    C10 #10       3    O11 #11       7    H12 #12      23
 H13 #13       5    H14 #14       5    H15 #15       5    H16 #16       5
 H17 #17       5    H18 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C2 #2       C5A    C3 #3       C5B    C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       C5A 
 C9 #9       C5B    C10 #10     C=OR   O11 #11     O=CR   H12 #12     HPYL
 H13 #13     HC     H14 #14     HC     H15 #15     HC     H16 #16     HC  
 H17 #17     HC     H18 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.033    C2 #2     -0.302    C3 #3     -0.086    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.152
 C9 #9      0.000    C10 #10    0.596    O11 #11   -0.570    H12 #12    0.270
 H13 #13    0.150    H14 #14    0.150    H15 #15    0.150    H16 #16    0.150
 H17 #17    0.150    H18 #18    0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    O11 #11    0.000    H12 #12    0.000
 H13 #13    0.000    H14 #14    0.000    H15 #15    0.000    H16 #16    0.000
 H17 #17    0.000    H18 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.05100
 
 Bond Stretching          1.86589
 Angle Bending            1.58326
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.79033
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       28.14646
     vdW Attraction     -14.53811
     Net vdW             13.60836
 Electrostatic           14.78383
 
     RMS gradient =  1.85E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         39   63     0      1.370    1.364    0.006     0.016     6.301
 N1 #1      C8 #8         39   63     0      1.375    1.364    0.011     0.054     6.301
 N1 #1      H12 #12       39   23     0      1.011    1.012   -0.001     0.000     7.112
 C2 #2      C3 #3         63   64     0      1.383    1.377    0.006     0.020     7.118
 C2 #2      H13 #13       63    5     0      1.082    1.080    0.002     0.002     5.531
 C3 #3      C9 #9         64   64     0      1.431    1.418    0.013     0.053     4.313
 C3 #3      C10 #10       64    3     1      1.451    1.431    0.020     0.152     5.288
 C4 #4      C5 #5         37   37     0      1.399    1.374    0.025     0.247     5.573
 C4 #4      C9 #9         37   64     0      1.411    1.379    0.032     0.421     6.161
 C4 #4      H14 #14       37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.392    1.374    0.018     0.129     5.573
 C5 #5      H15 #15       37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      C7 #7         37   37     0      1.398    1.374    0.024     0.217     5.573
 C6 #6      H16 #16       37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #7      C8 #8         37   63     0      1.400    1.372    0.028     0.333     6.095
 C7 #7      H17 #17       37    5     0      1.085    1.084    0.001     0.000     5.306
 C8 #8      C9 #9         63   64     0      1.396    1.377    0.019     0.181     7.118
 C10 #10    O11 #11        3    7     0      1.227    1.222    0.005     0.026    12.950
 C10 #10    H18 #18        3    5     0      1.103    1.101    0.002     0.002     4.650

      TOTAL BOND STRAIN ENERGY =     1.8659


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    63   39   63    0     110.247    109.599      0.648      0.011      1.152
 C2   N1 #1      H12   63   39   23    0     125.406    127.770     -2.364      0.069      0.551
 C8   N1 #1      H12   63   39   23    0     124.348    127.770     -3.422      0.145      0.551
 N1   C2 #2      C3    39   63   64    0     108.245    107.255      0.990      0.017      0.813
 N1   C2 #2      H13   39   63    5    0     120.325    121.127     -0.802      0.009      0.617
 C3   C2 #2      H13   64   63    5    0     131.430    131.721     -0.291      0.001      0.577
 C2   C3 #3      C9    63   64   64    0     106.930    108.239     -1.309      0.033      0.866
 C2   C3 #3      C10   63   64    3    1     124.613    124.890     -0.277      0.001      0.828
 C9   C3 #3      C10   64   64    3    1     128.457    128.286      0.171      0.000      0.774
 C5   C4 #4      C9    37   37   64    0     119.643    112.567      7.076      0.441      0.423
 C5   C4 #4      H14   37   37    5    0     120.078    120.571     -0.493      0.003      0.563
 C9   C4 #4      H14   64   37    5    0     120.280    121.446     -1.166      0.016      0.523
 C4   C5 #5      C6    37   37   37    0     120.606    119.977      0.629      0.006      0.669
 C4   C5 #5      H15   37   37    5    0     119.450    120.571     -1.121      0.016      0.563
 C6   C5 #5      H15   37   37    5    0     119.944    120.571     -0.627      0.005      0.563
 C5   C6 #6      C7    37   37   37    0     120.991    119.977      1.014      0.015      0.669
 C5   C6 #6      H16   37   37    5    0     119.522    120.571     -1.049      0.014      0.563
 C7   C6 #6      H16   37   37    5    0     119.487    120.571     -1.084      0.015      0.563
 C6   C7 #7      C8    37   37   63    0     117.648    111.243      6.405      0.411      0.478
 C6   C7 #7      H17   37   37    5    0     120.717    120.571      0.146      0.000      0.563
 C8   C7 #7      H17   63   37    5    0     121.635    121.238      0.397      0.002      0.702
 N1   C8 #8      C7    39   63   37    0     130.028    132.046     -2.018      0.092      1.011
 N1   C8 #8      C9    39   63   64    0     107.164    107.255     -0.091      0.000      0.813
 C7   C8 #8      C9    37   63   64    0     122.809    122.881     -0.072      0.000      0.679
 C3   C9 #9      C4    64   64   37    0     134.282    136.087     -1.805      0.062      0.854
 C3   C9 #9      C8    64   64   63    0     107.415    108.239     -0.824      0.013      0.866
 C4   C9 #9      C8    37   64   63    0     118.303    117.966      0.337      0.002      0.906
 C3   C10 #10    O11   64    3    7    1     124.453    124.133      0.320      0.002      1.071
 C3   C10 #10    H18   64    3    5    1     115.178    117.000     -1.822      0.042      0.566
 O11  C10 #10    H18    7    3    5    0     120.369    123.439     -3.070      0.141      0.670

     TOTAL ANGLE STRAIN ENERGY =     1.5833


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    63   39   63    0     110.247      0.648      0.006      0.005      0.469
 C8   N1 #1      C2    63   39   63    0     110.247      0.648      0.011      0.008      0.469
 C2   N1 #1      H12   63   39   23    0     125.406     -2.364      0.006     -0.015      0.422
 H12  N1 #1      C2    23   39   63    0     125.406     -2.364     -0.001     -0.001     -0.131
 C8   N1 #1      H12   63   39   23    0     124.348     -3.422      0.011     -0.040      0.422
 H12  N1 #1      C8    23   39   63    0     124.348     -3.422     -0.001     -0.001     -0.131
 N1   C2 #2      C3    39   63   64    0     108.245      0.990      0.006      0.006      0.422
 C3   C2 #2      N1    64   63   39    0     108.245      0.990      0.006      0.006      0.409
 N1   C2 #2      H13   39   63    5    0     120.325     -0.802      0.006     -0.008      0.654
 H13  C2 #2      N1     5   63   39    0     120.325     -0.802      0.002      0.000      0.009
 C3   C2 #2      H13   64   63    5    0     131.430     -0.291      0.006     -0.002      0.370
 H13  C2 #2      C3     5   63   64    0     131.430     -0.291      0.002      0.000      0.055
 C2   C3 #3      C9    63   64   64    0     106.930     -1.309      0.006     -0.004      0.206
 C9   C3 #3      C2    64   64   63    0     106.930     -1.309      0.013     -0.001      0.030
 C2   C3 #3      C10   63   64    3    1     124.613     -0.277      0.006     -0.001      0.300
 C10  C3 #3      C2     3   64   63    1     124.613     -0.277      0.020     -0.004      0.300
 C9   C3 #3      C10   64   64    3    1     128.457      0.171      0.013      0.002      0.300
 C10  C3 #3      C9     3   64   64    1     128.457      0.171      0.020      0.003      0.300
 C5   C4 #4      C9    37   37   64    0     119.643      7.076      0.025     -0.104     -0.229
 C9   C4 #4      C5    64   37   37    0     119.643      7.076      0.032     -0.129     -0.229
 C5   C4 #4      H14   37   37    5    0     120.078     -0.493      0.025     -0.008      0.250
 H14  C4 #4      C5     5   37   37    0     120.078     -0.493      0.003     -0.001      0.279
 C9   C4 #4      H14   64   37    5    0     120.280     -1.166      0.032     -0.034      0.364
 H14  C4 #4      C9     5   37   64    0     120.280     -1.166      0.003     -0.002      0.167
 C4   C5 #5      C6    37   37   37    0     120.606      0.629      0.025     -0.017     -0.411
 C6   C5 #5      C4    37   37   37    0     120.606      0.629      0.018     -0.012     -0.411
 C4   C5 #5      H15   37   37    5    0     119.450     -1.121      0.025     -0.018      0.250
 H15  C5 #5      C4     5   37   37    0     119.450     -1.121      0.003     -0.003      0.279
 C6   C5 #5      H15   37   37    5    0     119.944     -0.627      0.018     -0.007      0.250
 H15  C5 #5      C6     5   37   37    0     119.944     -0.627      0.003     -0.001      0.279
 C5   C6 #6      C7    37   37   37    0     120.991      1.014      0.018     -0.019     -0.411
 C7   C6 #6      C5    37   37   37    0     120.991      1.014      0.024     -0.025     -0.411
 C5   C6 #6      H16   37   37    5    0     119.522     -1.049      0.018     -0.012      0.250
 H16  C6 #6      C5     5   37   37    0     119.522     -1.049      0.004     -0.003      0.279
 C7   C6 #6      H16   37   37    5    0     119.487     -1.084      0.024     -0.016      0.250
 H16  C6 #6      C7     5   37   37    0     119.487     -1.084      0.004     -0.003      0.279
 C6   C7 #7      C8    37   37   63    0     117.648      6.405      0.024     -0.066     -0.173
 C8   C7 #7      C6    63   37   37    0     117.648      6.405      0.028     -0.098     -0.215
 C6   C7 #7      H17   37   37    5    0     120.717      0.146      0.024      0.002      0.250
 H17  C7 #7      C6     5   37   37    0     120.717      0.146      0.001      0.000      0.279
 C8   C7 #7      H17   63   37    5    0     121.635      0.397      0.028      0.012      0.434
 H17  C7 #7      C8     5   37   63    0     121.635      0.397      0.001      0.000      0.216
 N1   C8 #8      C7    39   63   37    0     130.028     -2.018      0.011     -0.029      0.523
 C7   C8 #8      N1    37   63   39    0     130.028     -2.018      0.028     -0.026      0.178
 N1   C8 #8      C9    39   63   64    0     107.164     -0.091      0.011     -0.001      0.422
 C9   C8 #8      N1    64   63   39    0     107.164     -0.091      0.019     -0.002      0.409
 C7   C8 #8      C9    37   63   64    0     122.809     -0.072      0.028      0.000     -0.045
 C9   C8 #8      C7    64   63   37    0     122.809     -0.072      0.019     -0.002      0.497
 C3   C9 #9      C4    64   64   37    0     134.282     -1.805      0.013     -0.023      0.377
 C4   C9 #9      C3    37   64   64    0     134.282     -1.805      0.032     -0.040      0.277
 C3   C9 #9      C8    64   64   63    0     107.415     -0.824      0.013     -0.001      0.030
 C8   C9 #9      C3    63   64   64    0     107.415     -0.824      0.019     -0.008      0.206
 C4   C9 #9      C8    37   64   63    0     118.303      0.337      0.032      0.002      0.059
 C8   C9 #9      C4    63   64   37    0     118.303      0.337      0.019      0.005      0.299
 C3   C10 #10    O11   64    3    7    2     124.453      0.320      0.020      0.005      0.300
 O11  C10 #10    C3     7    3   64    2     124.453      0.320      0.005      0.001      0.300
 C3   C10 #10    H18   64    3    5    2     115.178     -1.822      0.020     -0.028      0.300
 H18  C10 #10    C3     5    3   64    2     115.178     -1.822      0.002     -0.001      0.100
 O11  C10 #10    H18    7    3    5    0     120.369     -3.070      0.005     -0.033      0.805
 H18  C10 #10    O11    5    3    7    0     120.369     -3.070      0.002     -0.001      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7903


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C8   H12 #12       63 39 63 23         0.000       0.000     -0.014
 C2   N1   H12  C8 #8         63 39 23 63         0.000       0.000     -0.014
 C8   N1   H12  C2 #2         63 39 23 63         0.000       0.000     -0.014
 N1   C2   C3   H13 #13       39 63 64  5         0.000       0.000      0.019
 N1   C2   H13  C3 #3         39 63  5 64         0.000       0.000      0.019
 C3   C2   H13  N1 #1         64 63  5 39         0.000       0.000      0.019
 C2   C3   C9   C10 #10       63 64 64  3         0.000       0.000      0.040
 C2   C3   C10  C9 #9         63 64  3 64         0.000       0.000      0.040
 C9   C3   C10  C2 #2         64 64  3 63         0.000       0.000      0.040
 C5   C4   C9   H14 #14       37 37 64  5         0.000       0.000      0.012
 C5   C4   H14  C9 #9         37 37  5 64         0.000       0.000      0.012
 C9   C4   H14  C5 #5         64 37  5 37         0.000       0.000      0.012
 C4   C5   C6   H15 #15       37 37 37  5         0.000       0.000      0.015
 C4   C5   H15  C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H15  C4 #4         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H16 #16       37 37 37  5         0.000       0.000      0.015
 C5   C6   H16  C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H16  C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H17 #17       37 37 63  5         0.000       0.000      0.008
 C6   C7   H17  C8 #8         37 37  5 63         0.000       0.000      0.008
 C8   C7   H17  C6 #6         63 37  5 37         0.000       0.000      0.008
 N1   C8   C7   C9 #9         39 63 37 64         0.000       0.000      0.010
 N1   C8   C9   C7 #7         39 63 64 37         0.000       0.000      0.010
 C7   C8   C9   N1 #1         37 63 64 39         0.000       0.000      0.010
 C3   C9   C4   C8 #8         64 64 37 63         0.000       0.000     -0.011
 C3   C9   C8   C4 #4         64 64 63 37         0.000       0.000     -0.011
 C4   C9   C8   C3 #3         37 64 63 64         0.000       0.000     -0.011
 C3   C10  O11  H18 #18       64  3  7  5         0.000       0.000      0.113
 C3   C10  H18  O11 #11       64  3  5  7         0.000       0.000      0.113
 O11  C10  H18  C3 #3          7  3  5 64         0.000       0.000      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C9       39  63  64  64     0       0.001     0.000   0.000   7.000   0.000
 N1   C2 #2      C3 #3      C10      39  63  64   3     0    -179.998     0.000   0.000   7.000   0.000
 N1   C8 #8      C7 #7      C6       39  63  37  37     0    -179.998     0.000   0.000   7.000   0.000
 N1   C8 #8      C7 #7      H17      39  63  37   5     0       0.000     0.000   0.000   7.000   0.000
 N1   C8 #8      C9 #9      C3       39  63  64  64     0      -0.001     0.000   0.000   7.000   0.000
 N1   C8 #8      C9 #9      C4       39  63  64  37     0     179.997     0.000   0.000   7.000   0.000
 C2   N1 #1      C8 #8      C7       63  39  63  37     0    -179.999     0.000   0.000   4.000   0.000
 C2   N1 #1      C8 #8      C9       63  39  63  64     0       0.001     0.000   0.000   4.000   0.000
 C2   C3 #3      C9 #9      C4       63  64  64  37     0    -179.998     0.000   0.000   7.000   0.000
 C2   C3 #3      C9 #9      C8       63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #3      C10 #10    O11      63  64   3   7     1     179.998     0.000   0.000   2.500   0.000
 C2   C3 #3      C10 #10    H18      63  64   3   5     1      -0.003     0.000   0.000   2.500   0.000
 C3   C2 #2      N1 #1      C8       64  63  39  63     0      -0.001     0.000   0.000   4.000   0.000
 C3   C2 #2      N1 #1      H12      64  63  39  23     0    -179.994     0.000   0.000   4.000   0.000
 C3   C9 #9      C4 #4      C5       64  64  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C3   C9 #9      C4 #4      H14      64  64  37   5     0      -0.005     0.000   0.000   7.000   0.000
 C3   C9 #9      C8 #8      C7       64  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0       0.005     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H16      37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C4   C9 #9      C3 #3      C10      37  64  64   3     0       0.001     0.000   0.000   7.000   0.000
 C4   C9 #9      C8 #8      C7       37  64  63  37     0      -0.002     0.000   0.000   7.000   0.000
 C5   C4 #4      C9 #9      C8       37  37  64  63     0       0.004     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  63     0      -0.003     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H17      37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      C9       37  37  37  64     0      -0.005     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H14      37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  63  64     0       0.002     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H15      37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C7   C8 #8      N1 #1      H12      37  63  39  23     0      -0.006     0.000   0.000   4.000   0.000
 C8   N1 #1      C2 #2      H13      63  39  63   5     0     179.998     0.000   0.000   4.000   0.000
 C8   C7 #7      C6 #6      H16      63  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C3 #3      C10      63  64  64   3     0     179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C4 #4      H14      63  64  37   5     0     179.998     0.000   0.000   7.000   0.000
 C9   C3 #3      C2 #2      H13      64  64  63   5     0    -179.998     0.000   0.000   7.000   0.000
 C9   C3 #3      C10 #10    O11      64  64   3   7     1       0.000     0.000   0.000   2.500   0.000
 C9   C3 #3      C10 #10    H18      64  64   3   5     1     179.999     0.000   0.000   2.500   0.000
 C9   C4 #4      C5 #5      H15      64  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C9   C8 #8      N1 #1      H12      64  63  39  23     0     179.995     0.000   0.000   4.000   0.000
 C9   C8 #8      C7 #7      H17      64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C3 #3      C2 #2      H13       3  64  63   5     0       0.003     0.000   0.000   7.000   0.000
 H12  N1 #1      C2 #2      H13      23  39  63   5     0       0.005     0.000   0.000   4.000   0.000
 H14  C4 #4      C5 #5      H15       5  37  37   5     0       0.004     0.000   0.000   7.000   0.000
 H15  C5 #5      C6 #6      H16       5  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 H16  C6 #6      C7 #7      H17       5  37  37   5     0       0.003     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    28.392    13.608    28.146   -14.538    14.784     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       3.555    0.048    0.394   -0.346   -0.344  4.095  0.069 
 C4 #4      C2 #2       3.659    0.035    0.364   -0.329    3.037  4.193  0.068 
 C5 #5      N1 #1       4.122   -0.069    0.063   -0.132   -0.396  4.095  0.069 
 C5 #5      C2 #2       4.619   -0.053    0.019   -0.072    3.218  4.193  0.068 
 C5 #5      C3 #3       3.827   -0.033    0.213   -0.246    0.829  4.193  0.068 
 C6 #6      N1 #1       3.722   -0.029    0.227   -0.257   -0.329  4.095  0.069 
 C6 #6      C2 #2       4.601   -0.053    0.020   -0.074    3.230  4.193  0.068 
 C6 #6      C3 #3       4.209   -0.068    0.065   -0.132    1.006  4.193  0.068 
 C7 #7      C2 #2       3.622    0.060    0.411   -0.352    3.068  4.193  0.068 
 C7 #7      C3 #3       3.625    0.058    0.408   -0.350    0.874  4.193  0.068 
 C7 #7      C4 #4       2.825    3.569    5.301   -1.732    1.949  4.193  0.068 
 C8 #8      C5 #5       2.765    4.389    6.372   -1.982    2.012  4.193  0.068 
 C9 #9      C6 #6       2.806    3.806    5.610   -1.805    0.000  4.193  0.068 
 C10 #10    N1 #1       3.630   -0.033    0.224   -0.256    1.339  3.984  0.070 
 C10 #10    C4 #4       3.321    0.311    0.832   -0.522   -6.604  4.095  0.067 
 C10 #10    C5 #5       4.698   -0.043    0.011   -0.054   -6.253  4.095  0.067 
 C10 #10    C8 #8       3.697   -0.021    0.240   -0.261   -6.006  4.095  0.067 
 O11 #11    C2 #2       3.636   -0.043    0.155   -0.198   11.617  3.916  0.061 
 O11 #11    C4 #4       3.231    0.200    0.625   -0.424    8.653  3.916  0.061 
 O11 #11    C8 #8       4.357   -0.045    0.015   -0.060    6.512  3.916  0.061 
 O11 #11    C9 #9       3.038    0.592    1.223   -0.631    0.000  3.916  0.061 
 H12 #12    C3 #3       3.206   -0.026    0.067   -0.092   -1.776  3.403  0.031 
 H12 #12    C7 #7       2.856    0.070    0.265   -0.196   -3.471  3.403  0.031 
 H12 #12    C9 #9       3.203   -0.026    0.067   -0.093    0.000  3.403  0.031 
 H13 #13    C8 #8       3.266    0.025    0.155   -0.130   -1.708  3.793  0.025 
 H13 #13    C9 #9       3.329    0.008    0.123   -0.115    0.000  3.793  0.025 
 H13 #13    C10 #10     2.949    0.126    0.339   -0.213    7.425  3.633  0.027 
 H13 #13    H12 #12     2.504   -0.004    0.082   -0.086    3.949  2.792  0.021 
 H14 #14    C3 #3       2.960    0.219    0.464   -0.246   -1.068  3.793  0.025 
 H14 #14    C6 #6       3.408   -0.005    0.093   -0.099   -1.620  3.793  0.025 
 H14 #14    C7 #7       3.912   -0.024    0.017   -0.040   -1.886  3.793  0.025 
 H14 #14    C8 #8       3.402   -0.005    0.095   -0.100   -1.641  3.793  0.025 
 H14 #14    C10 #10     3.166    0.016    0.150   -0.134    9.230  3.633  0.027 
 H14 #14    O11 #11     2.681    0.145    0.414   -0.268  -10.398  3.280  0.036 
 H15 #15    C7 #7       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H15 #15    C8 #8       3.852   -0.024    0.020   -0.044   -1.935  3.793  0.025 
 H15 #15    C9 #9       3.413   -0.006    0.092   -0.098    0.000  3.793  0.025 
 H15 #15    H14 #14     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H16 #16    C4 #4       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H16 #16    C8 #8       3.385   -0.002    0.101   -0.103   -1.649  3.793  0.025 
 H16 #16    C9 #9       3.894   -0.024    0.018   -0.041    0.000  3.793  0.025 
 H16 #16    H15 #15     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H17 #17    N1 #1       2.857    0.225    0.494   -0.270    0.427  3.633  0.028 
 H17 #17    C4 #4       3.910   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H17 #17    C5 #5       3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H17 #17    C9 #9       3.439   -0.010    0.083   -0.093    0.000  3.793  0.025 
 H17 #17    H12 #12     2.807   -0.021    0.020   -0.041    4.707  2.792  0.021 
 H17 #17    H16 #16     2.488    0.050    0.187   -0.137    2.208  2.970  0.022 
 H18 #18    C2 #2       2.710    0.692    1.123   -0.431   -1.633  3.793  0.025 
 H18 #18    C9 #9       3.520   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H18 #18    H13 #13     2.720   -0.012    0.065   -0.077    1.079  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMWUW

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N11 #2        8    C2 #3        63    C3 #4        64
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8        37
 C8 #9        63    C9 #10       64    C10 #11       1    C12 #12       1
 C13 #13       1    H14 #14      23    H15 #15       5    H16 #16       5
 H17 #17       5    H18 #18       5    H19 #19       5    H20 #20       5
 H21 #21       5    H22 #22       5    H23 #23       5    H24 #24       5
 H25 #25       5    H26 #26       5    H27 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N11 #2      NR     C2 #3       C5A    C3 #4       C5B 
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C8 #9       C5A    C9 #10      C5B    C10 #11     CR     C12 #12     CR  
 C13 #13     CR     H14 #14     HPYL   H15 #15     HC     H16 #16     HC  
 H17 #17     HC     H18 #18     HC     H19 #19     HC     H20 #20     HC  
 H21 #21     HC     H22 #22     HC     H23 #23     HC     H24 #24     HC  
 H25 #25     HC     H26 #26     HC     H27 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.033    N11 #2    -0.810    C2 #3     -0.302    C3 #4     -0.181
 C4 #5     -0.150    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C8 #9     -0.152    C9 #10     0.000    C10 #11    0.451    C12 #12    0.270
 C13 #13    0.270    H14 #14    0.270    H15 #15    0.150    H16 #16    0.150
 H17 #17    0.150    H18 #18    0.150    H19 #19    0.150    H20 #20    0.000
 H21 #21    0.000    H22 #22    0.000    H23 #23    0.000    H24 #24    0.000
 H25 #25    0.000    H26 #26    0.000    H27 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N11 #2     0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C12 #12    0.000
 C13 #13    0.000    H14 #14    0.000    H15 #15    0.000    H16 #16    0.000
 H17 #17    0.000    H18 #18    0.000    H19 #19    0.000    H20 #20    0.000
 H21 #21    0.000    H22 #22    0.000    H23 #23    0.000    H24 #24    0.000
 H25 #25    0.000    H26 #26    0.000    H27 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.74581
 
 Bond Stretching          2.29064
 Angle Bending            3.14792
 Out-of-Plane Bending     0.00423
 Stretch-Bend            -0.45771
 Bond Torsion
     Rotatable Bonds      0.00477
     Ring Bonds           0.02117
     Total Torsion        0.02593
 Nonbonded
     vdW Repulsion       44.86326
     vdW Attraction     -24.48020
     Net vdW             20.38305
 Electrostatic           -1.64824
 
     RMS gradient =  2.06E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #3         39   63     0      1.369    1.364    0.005     0.009     6.301
 N1 #1      C8 #9         39   63     0      1.375    1.364    0.011     0.049     6.301
 N1 #1      H14 #14       39   23     0      1.010    1.012   -0.002     0.002     7.112
 N11 #2     C10 #11        8    1     0      1.473    1.451    0.022     0.166     5.084
 N11 #2     C12 #12        8    1     0      1.463    1.451    0.012     0.052     5.084
 N11 #2     C13 #13        8    1     0      1.465    1.451    0.014     0.066     5.084
 C2 #3      C3 #4         63   64     0      1.384    1.377    0.007     0.024     7.118
 C2 #3      H15 #15       63    5     0      1.082    1.080    0.002     0.001     5.531
 C3 #4      C9 #10        64   64     0      1.435    1.418    0.017     0.082     4.313
 C3 #4      C10 #11       64    1     0      1.500    1.469    0.031     0.289     4.518
 C4 #5      C5 #6         37   37     0      1.399    1.374    0.025     0.247     5.573
 C4 #5      C9 #10        37   64     0      1.410    1.379    0.031     0.407     6.161
 C4 #5      H16 #16       37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #6      C6 #7         37   37     0      1.393    1.374    0.019     0.134     5.573
 C5 #6      H17 #17       37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #7      C7 #8         37   37     0      1.398    1.374    0.024     0.222     5.573
 C6 #7      H18 #18       37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #8      C8 #9         37   63     0      1.400    1.372    0.028     0.332     6.095
 C7 #8      H19 #19       37    5     0      1.085    1.084    0.001     0.000     5.306
 C8 #9      C9 #10        63   64     0      1.395    1.377    0.018     0.162     7.118
 C10 #11    H20 #20        1    5     0      1.098    1.093    0.005     0.009     4.766
 C10 #11    H21 #21        1    5     0      1.098    1.093    0.005     0.009     4.766
 C12 #12    H25 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #12    H26 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #12    H27 #27        1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #13    H22 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H23 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #13    H24 #24        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.2906


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    63   39   63    0     110.341    109.599      0.742      0.014      1.152
 C2   N1 #1      H14   63   39   23    0     125.273    127.770     -2.497      0.077      0.551
 C8   N1 #1      H14   63   39   23    0     124.385    127.770     -3.385      0.142      0.551
 C10  N11 #2     C12    1    8    1    0     109.809    107.018      2.791      0.182      1.090
 C10  N11 #2     C13    1    8    1    0     111.770    107.018      4.752      0.522      1.090
 C12  N11 #2     C13    1    8    1    0     109.824    107.018      2.806      0.184      1.090
 N1   C2 #3      C3    39   63   64    0     108.422    107.255      1.167      0.024      0.813
 N1   C2 #3      H15   39   63    5    0     120.579    121.127     -0.548      0.004      0.617
 C3   C2 #3      H15   64   63    5    0     130.999    131.721     -0.722      0.007      0.577
 C2   C3 #4      C9    63   64   64    0     106.576    108.239     -1.663      0.053      0.866
 C2   C3 #4      C10   63   64    1    0     126.427    128.041     -1.614      0.045      0.776
 C9   C3 #4      C10   64   64    1    0     126.982    128.061     -1.079      0.020      0.766
 C5   C4 #5      C9    37   37   64    0     119.608    112.567      7.041      0.437      0.423
 C5   C4 #5      H16   37   37    5    0     120.303    120.571     -0.268      0.001      0.563
 C9   C4 #5      H16   64   37    5    0     120.085    121.446     -1.361      0.021      0.523
 C4   C5 #6      C6    37   37   37    0     120.589    119.977      0.612      0.005      0.669
 C4   C5 #6      H17   37   37    5    0     119.477    120.571     -1.094      0.015      0.563
 C6   C5 #6      H17   37   37    5    0     119.933    120.571     -0.638      0.005      0.563
 C5   C6 #7      C7    37   37   37    0     120.998    119.977      1.021      0.015      0.669
 C5   C6 #7      H18   37   37    5    0     119.546    120.571     -1.025      0.013      0.563
 C7   C6 #7      H18   37   37    5    0     119.455    120.571     -1.116      0.015      0.563
 C6   C7 #8      C8    37   37   63    0     117.620    111.243      6.377      0.407      0.478
 C6   C7 #8      H19   37   37    5    0     120.804    120.571      0.233      0.001      0.563
 C8   C7 #8      H19   63   37    5    0     121.576    121.238      0.338      0.002      0.702
 N1   C8 #9      C7    39   63   37    0     130.162    132.046     -1.884      0.080      1.011
 N1   C8 #9      C9    39   63   64    0     107.038    107.255     -0.217      0.001      0.813
 C7   C8 #9      C9    37   63   64    0     122.800    122.881     -0.081      0.000      0.679
 C3   C9 #10     C4    64   64   37    0     133.997    136.087     -2.090      0.083      0.854
 C3   C9 #10     C8    64   64   63    0     107.620    108.239     -0.619      0.007      0.866
 C4   C9 #10     C8    37   64   63    0     118.383    117.966      0.417      0.003      0.906
 N11  C10 #11    C3     8    1   64    0     111.237    108.127      3.110      0.240      1.156
 N11  C10 #11    H20    8    1    5    0     109.870    110.297     -0.427      0.003      0.653
 N11  C10 #11    H21    8    1    5    0     111.138    110.297      0.841      0.010      0.653
 C3   C10 #11    H20   64    1    5    0     107.138    110.457     -3.319      0.154      0.622
 C3   C10 #11    H21   64    1    5    0     110.542    110.457      0.085      0.000      0.622
 H20  C10 #11    H21    5    1    5    0     106.734    108.836     -2.102      0.051      0.516
 N11  C12 #12    H25    8    1    5    0     110.624    110.297      0.327      0.002      0.653
 N11  C12 #12    H26    8    1    5    0     110.634    110.297      0.337      0.002      0.653
 N11  C12 #12    H27    8    1    5    0     112.218    110.297      1.921      0.052      0.653
 H25  C12 #12    H26    5    1    5    0     106.423    108.836     -2.413      0.067      0.516
 H25  C12 #12    H27    5    1    5    0     108.355    108.836     -0.481      0.003      0.516
 H26  C12 #12    H27    5    1    5    0     108.378    108.836     -0.458      0.002      0.516
 N11  C13 #13    H22    8    1    5    0     111.537    110.297      1.240      0.022      0.653
 N11  C13 #13    H23    8    1    5    0     110.392    110.297      0.095      0.000      0.653
 N11  C13 #13    H24    8    1    5    0     112.166    110.297      1.869      0.049      0.653
 H22  C13 #13    H23    5    1    5    0     105.906    108.836     -2.930      0.099      0.516
 H22  C13 #13    H24    5    1    5    0     108.487    108.836     -0.349      0.001      0.516
 H23  C13 #13    H24    5    1    5    0     108.096    108.836     -0.740      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.1479


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    63   39   63    0     110.341      0.742      0.005      0.004      0.469
 C8   N1 #1      C2    63   39   63    0     110.341      0.742      0.011      0.009      0.469
 C2   N1 #1      H14   63   39   23    0     125.273     -2.497      0.005     -0.012      0.422
 H14  N1 #1      C2    23   39   63    0     125.273     -2.497     -0.002     -0.002     -0.131
 C8   N1 #1      H14   63   39   23    0     124.385     -3.385      0.011     -0.038      0.422
 H14  N1 #1      C8    23   39   63    0     124.385     -3.385     -0.002     -0.002     -0.131
 C10  N11 #2     C12    1    8    1    0     109.809      2.791      0.022      0.048      0.312
 C12  N11 #2     C10    1    8    1    0     109.809      2.791      0.012      0.026      0.312
 C10  N11 #2     C13    1    8    1    0     111.770      4.752      0.022      0.081      0.312
 C13  N11 #2     C10    1    8    1    0     111.770      4.752      0.014      0.051      0.312
 C12  N11 #2     C13    1    8    1    0     109.824      2.806      0.012      0.027      0.312
 C13  N11 #2     C12    1    8    1    0     109.824      2.806      0.014      0.030      0.312
 N1   C2 #3      C3    39   63   64    0     108.422      1.167      0.005      0.006      0.422
 C3   C2 #3      N1    64   63   39    0     108.422      1.167      0.007      0.008      0.409
 N1   C2 #3      H15   39   63    5    0     120.579     -0.548      0.005     -0.004      0.654
 H15  C2 #3      N1     5   63   39    0     120.579     -0.548      0.002      0.000      0.009
 C3   C2 #3      H15   64   63    5    0     130.999     -0.722      0.007     -0.005      0.370
 H15  C2 #3      C3     5   63   64    0     130.999     -0.722      0.002      0.000      0.055
 C2   C3 #4      C9    63   64   64    0     106.576     -1.663      0.007     -0.006      0.206
 C9   C3 #4      C2    64   64   63    0     106.576     -1.663      0.017     -0.002      0.030
 C2   C3 #4      C10   63   64    1    0     126.427     -1.614      0.007     -0.008      0.300
 C10  C3 #4      C2     1   64   63    0     126.427     -1.614      0.031     -0.037      0.300
 C9   C3 #4      C10   64   64    1    0     126.982     -1.079      0.017     -0.013      0.300
 C10  C3 #4      C9     1   64   64    0     126.982     -1.079      0.031     -0.025      0.300
 C5   C4 #5      C9    37   37   64    0     119.608      7.041      0.025     -0.103     -0.229
 C9   C4 #5      C5    64   37   37    0     119.608      7.041      0.031     -0.127     -0.229
 C5   C4 #5      H16   37   37    5    0     120.303     -0.268      0.025     -0.004      0.250
 H16  C4 #5      C5     5   37   37    0     120.303     -0.268      0.002      0.000      0.279
 C9   C4 #5      H16   64   37    5    0     120.085     -1.361      0.031     -0.039      0.364
 H16  C4 #5      C9     5   37   64    0     120.085     -1.361      0.002     -0.001      0.167
 C4   C5 #6      C6    37   37   37    0     120.589      0.612      0.025     -0.016     -0.411
 C6   C5 #6      C4    37   37   37    0     120.589      0.612      0.019     -0.012     -0.411
 C4   C5 #6      H17   37   37    5    0     119.477     -1.094      0.025     -0.017      0.250
 H17  C5 #6      C4     5   37   37    0     119.477     -1.094      0.003     -0.002      0.279
 C6   C5 #6      H17   37   37    5    0     119.933     -0.638      0.019     -0.007      0.250
 H17  C5 #6      C6     5   37   37    0     119.933     -0.638      0.003     -0.001      0.279
 C5   C6 #7      C7    37   37   37    0     120.998      1.021      0.019     -0.020     -0.411
 C7   C6 #7      C5    37   37   37    0     120.998      1.021      0.024     -0.025     -0.411
 C5   C6 #7      H18   37   37    5    0     119.546     -1.025      0.019     -0.012      0.250
 H18  C6 #7      C5     5   37   37    0     119.546     -1.025      0.003     -0.002      0.279
 C7   C6 #7      H18   37   37    5    0     119.455     -1.116      0.024     -0.017      0.250
 H18  C6 #7      C7     5   37   37    0     119.455     -1.116      0.003     -0.003      0.279
 C6   C7 #8      C8    37   37   63    0     117.620      6.377      0.024     -0.067     -0.173
 C8   C7 #8      C6    63   37   37    0     117.620      6.377      0.028     -0.098     -0.215
 C6   C7 #8      H19   37   37    5    0     120.804      0.233      0.024      0.004      0.250
 H19  C7 #8      C6     5   37   37    0     120.804      0.233      0.001      0.000      0.279
 C8   C7 #8      H19   63   37    5    0     121.576      0.338      0.028      0.010      0.434
 H19  C7 #8      C8     5   37   63    0     121.576      0.338      0.001      0.000      0.216
 N1   C8 #9      C7    39   63   37    0     130.162     -1.884      0.011     -0.026      0.523
 C7   C8 #9      N1    37   63   39    0     130.162     -1.884      0.028     -0.024      0.178
 N1   C8 #9      C9    39   63   64    0     107.038     -0.217      0.011     -0.002      0.422
 C9   C8 #9      N1    64   63   39    0     107.038     -0.217      0.018     -0.004      0.409
 C7   C8 #9      C9    37   63   64    0     122.800     -0.081      0.028      0.000     -0.045
 C9   C8 #9      C7    64   63   37    0     122.800     -0.081      0.018     -0.002      0.497
 C3   C9 #10     C4    64   64   37    0     133.997     -2.090      0.017     -0.033      0.377
 C4   C9 #10     C3    37   64   64    0     133.997     -2.090      0.031     -0.045      0.277
 C3   C9 #10     C8    64   64   63    0     107.620     -0.619      0.017     -0.001      0.030
 C8   C9 #10     C3    63   64   64    0     107.620     -0.619      0.018     -0.006      0.206
 C4   C9 #10     C8    37   64   63    0     118.383      0.417      0.031      0.002      0.059
 C8   C9 #10     C4    63   64   37    0     118.383      0.417      0.018      0.006      0.299
 N11  C10 #11    C3     8    1   64    0     111.237      3.110      0.022      0.051      0.300
 C3   C10 #11    N11   64    1    8    0     111.237      3.110      0.031      0.072      0.300
 N11  C10 #11    H20    8    1    5    0     109.870     -0.427      0.022     -0.008      0.358
 H20  C10 #11    N11    5    1    8    0     109.870     -0.427      0.005      0.000      0.027
 N11  C10 #11    H21    8    1    5    0     111.138      0.841      0.022      0.016      0.358
 H21  C10 #11    N11    5    1    8    0     111.138      0.841      0.005      0.000      0.027
 C3   C10 #11    H20   64    1    5    0     107.138     -3.319      0.031     -0.077      0.300
 H20  C10 #11    C3     5    1   64    0     107.138     -3.319      0.005     -0.004      0.100
 C3   C10 #11    H21   64    1    5    0     110.542      0.085      0.031      0.002      0.300
 H21  C10 #11    C3     5    1   64    0     110.542      0.085      0.005      0.000      0.100
 H20  C10 #11    H21    5    1    5    0     106.734     -2.102      0.005     -0.003      0.115
 H21  C10 #11    H20    5    1    5    0     106.734     -2.102      0.005     -0.003      0.115
 N11  C12 #12    H25    8    1    5    0     110.624      0.327      0.012      0.004      0.358
 H25  C12 #12    N11    5    1    8    0     110.624      0.327      0.003      0.000      0.027
 N11  C12 #12    H26    8    1    5    0     110.634      0.337      0.012      0.004      0.358
 H26  C12 #12    N11    5    1    8    0     110.634      0.337      0.003      0.000      0.027
 N11  C12 #12    H27    8    1    5    0     112.218      1.921      0.012      0.021      0.358
 H27  C12 #12    N11    5    1    8    0     112.218      1.921      0.003      0.000      0.027
 H25  C12 #12    H26    5    1    5    0     106.423     -2.413      0.003     -0.002      0.115
 H26  C12 #12    H25    5    1    5    0     106.423     -2.413      0.003     -0.002      0.115
 H25  C12 #12    H27    5    1    5    0     108.355     -0.481      0.003      0.000      0.115
 H27  C12 #12    H25    5    1    5    0     108.355     -0.481      0.003      0.000      0.115
 H26  C12 #12    H27    5    1    5    0     108.378     -0.458      0.003      0.000      0.115
 H27  C12 #12    H26    5    1    5    0     108.378     -0.458      0.003      0.000      0.115
 N11  C13 #13    H22    8    1    5    0     111.537      1.240      0.014      0.015      0.358
 H22  C13 #13    N11    5    1    8    0     111.537      1.240      0.002      0.000      0.027
 N11  C13 #13    H23    8    1    5    0     110.392      0.095      0.014      0.001      0.358
 H23  C13 #13    N11    5    1    8    0     110.392      0.095      0.003      0.000      0.027
 N11  C13 #13    H24    8    1    5    0     112.166      1.869      0.014      0.023      0.358
 H24  C13 #13    N11    5    1    8    0     112.166      1.869      0.003      0.000      0.027
 H22  C13 #13    H23    5    1    5    0     105.906     -2.930      0.002     -0.002      0.115
 H23  C13 #13    H22    5    1    5    0     105.906     -2.930      0.003     -0.003      0.115
 H22  C13 #13    H24    5    1    5    0     108.487     -0.349      0.002      0.000      0.115
 H24  C13 #13    H22    5    1    5    0     108.487     -0.349      0.003      0.000      0.115
 H23  C13 #13    H24    5    1    5    0     108.096     -0.740      0.003     -0.001      0.115
 H24  C13 #13    H23    5    1    5    0     108.096     -0.740      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4577


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C8   H14 #14       63 39 63 23        -0.259       0.000     -0.014
 C2   N1   H14  C8 #9         63 39 23 63         0.298       0.000     -0.014
 C8   N1   H14  C2 #3         63 39 23 63        -0.295       0.000     -0.014
 C10  N11  C12  C13 #13        1  8  1  1        51.847       0.000      0.000
 C10  N11  C13  C12 #12        1  8  1  1       -52.811       0.000      0.000
 C12  N11  C13  C10 #11        1  8  1  1        51.854       0.000      0.000
 N1   C2   C3   H15 #15       39 63 64  5         0.000       0.000      0.019
 N1   C2   H15  C3 #4         39 63  5 64         0.000       0.000      0.019
 C3   C2   H15  N1 #1         64 63  5 39        -0.061       0.000      0.019
 C2   C3   C9   C10 #11       63 64 64  1         1.077       0.001      0.040
 C2   C3   C10  C9 #10        63 64  1 64        -1.283       0.001      0.040
 C9   C3   C10  C2 #3         64 64  1 63         1.292       0.001      0.040
 C5   C4   C9   H16 #16       37 37 64  5         0.589       0.000      0.012
 C5   C4   H16  C9 #10        37 37  5 64        -0.593       0.000      0.012
 C9   C4   H16  C5 #6         64 37  5 37         0.592       0.000      0.012
 C4   C5   C6   H17 #17       37 37 37  5        -0.228       0.000      0.015
 C4   C5   H17  C6 #7         37 37  5 37         0.225       0.000      0.015
 C6   C5   H17  C4 #5         37 37  5 37        -0.226       0.000      0.015
 C5   C6   C7   H18 #18       37 37 37  5        -0.203       0.000      0.015
 C5   C6   H18  C7 #8         37 37  5 37         0.200       0.000      0.015
 C7   C6   H18  C5 #6         37 37  5 37        -0.200       0.000      0.015
 C6   C7   C8   H19 #19       37 37 63  5        -0.098       0.000      0.008
 C6   C7   H19  C8 #9         37 37  5 63         0.101       0.000      0.008
 C8   C7   H19  C6 #7         63 37  5 37        -0.102       0.000      0.008
 N1   C8   C7   C9 #10        39 63 37 64        -0.107       0.000      0.010
 N1   C8   C9   C7 #8         39 63 64 37         0.086       0.000      0.010
 C7   C8   C9   N1 #1         37 63 64 39        -0.097       0.000      0.010
 C3   C9   C4   C8 #9         64 64 37 63         0.000       0.000     -0.011
 C3   C9   C8   C4 #5         64 64 63 37         0.000       0.000     -0.011
 C4   C9   C8   C3 #4         37 64 63 64         0.000       0.000     -0.011

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0042


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #3      C3 #4      C9       39  63  64  64     0      -0.306     0.000   0.000   7.000   0.000
 N1   C2 #3      C3 #4      C10      39  63  64   1     0    -178.967     0.002   0.000   7.000   0.000
 N1   C8 #9      C7 #8      C6       39  63  37  37     0     179.783     0.000   0.000   7.000   0.000
 N1   C8 #9      C7 #8      H19      39  63  37   5     0      -0.102     0.000   0.000   7.000   0.000
 N1   C8 #9      C9 #10     C3       39  63  64  64     0       0.317     0.000   0.000   7.000   0.000
 N1   C8 #9      C9 #10     C4       39  63  64  37     0    -179.643     0.000   0.000   7.000   0.000
 N11  C10 #11    C3 #4      C2        8   1  64  63     0    -114.729     0.000   0.000   0.000   0.000
 N11  C10 #11    C3 #4      C9        8   1  64  64     0      66.877     0.000   0.000   0.000   0.000
 C2   N1 #1      C8 #9      C7       63  39  63  37     0     179.592     0.000   0.000   4.000   0.000
 C2   N1 #1      C8 #9      C9       63  39  63  64     0      -0.520     0.000   0.000   4.000   0.000
 C2   C3 #4      C9 #10     C4       63  64  64  37     0     179.941     0.000   0.000   7.000   0.000
 C2   C3 #4      C9 #10     C8       63  64  64  63     0      -0.009     0.000   0.000   7.000   0.000
 C2   C3 #4      C10 #11    H20      63  64   1   5     0     125.176     0.000   0.000   0.000   0.000
 C2   C3 #4      C10 #11    H21      63  64   1   5     0       9.243     0.000   0.000   0.000   0.000
 C3   C2 #3      N1 #1      C8       64  63  39  63     0       0.522     0.000   0.000   4.000   0.000
 C3   C2 #3      N1 #1      H14      64  63  39  23     0    -179.796     0.000   0.000   4.000   0.000
 C3   C9 #10     C4 #5      C5       64  64  37  37     0     179.832     0.000   0.000   7.000   0.000
 C3   C9 #10     C4 #5      H16      64  64  37   5     0      -0.849     0.002   0.000   7.000   0.000
 C3   C9 #10     C8 #9      C7       64  64  63  37     0    -179.785     0.000   0.000   7.000   0.000
 C3   C10 #11    N11 #2     C12      64   1   8   1     0    -169.047     0.029   0.000  -0.300   0.500
 C3   C10 #11    N11 #2     C13      64   1   8   1     0      68.813    -0.235   0.000  -0.300   0.500
 C4   C5 #6      C6 #7      C7       37  37  37  37     0       0.138     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H18      37  37  37   5     0     179.905     0.000   0.000   7.000   0.000
 C4   C9 #10     C3 #4      C10      37  64  64   1     0      -1.407     0.004   0.000   7.000   0.000
 C4   C9 #10     C8 #9      C7       37  64  63  37     0       0.256     0.000   0.000   7.000   0.000
 C5   C4 #5      C9 #10     C8       37  37  64  63     0      -0.222     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C8       37  37  37  63     0      -0.110     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H19      37  37  37   5     0     179.776     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      C9       37  37  37  64     0       0.033     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H16      37  37  37   5     0    -179.285     0.001   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C9       37  37  63  64     0      -0.090     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H17      37  37  37   5     0    -179.599     0.000   0.000   7.000   0.000
 C7   C8 #9      N1 #1      H14      37  63  39  23     0      -0.094     0.000   0.000   4.000   0.000
 C8   N1 #1      C2 #3      H15      63  39  63   5     0    -179.534     0.000   0.000   4.000   0.000
 C8   C7 #8      C6 #7      H18      63  37  37   5     0    -179.877     0.000   0.000   7.000   0.000
 C8   C9 #10     C3 #4      C10      63  64  64   1     0     178.643     0.004   0.000   7.000   0.000
 C8   C9 #10     C4 #5      H16      63  64  37   5     0     179.097     0.002   0.000   7.000   0.000
 C9   C3 #4      C2 #3      H15      64  64  63   5     0     179.758     0.000   0.000   7.000   0.000
 C9   C3 #4      C10 #11    H20      64  64   1   5     0     -53.218     0.000   0.000   0.000   0.000
 C9   C3 #4      C10 #11    H21      64  64   1   5     0    -169.151     0.000   0.000   0.000   0.000
 C9   C4 #5      C5 #6      H17      64  37  37   5     0     179.771     0.000   0.000   7.000   0.000
 C9   C8 #9      N1 #1      H14      64  63  39  23     0     179.794     0.000   0.000   4.000   0.000
 C9   C8 #9      C7 #8      H19      64  63  37   5     0    -179.975     0.000   0.000   7.000   0.000
 C10  N11 #2     C12 #12    H25       1   8   1   5     0     177.647     0.002   0.393  -0.385   0.562
 C10  N11 #2     C12 #12    H26       1   8   1   5     0      59.969     0.006   0.393  -0.385   0.562
 C10  N11 #2     C12 #12    H27       1   8   1   5     0     -61.210    -0.004   0.393  -0.385   0.562
 C10  N11 #2     C13 #13    H22       1   8   1   5     0     -63.721    -0.021   0.393  -0.385   0.562
 C10  N11 #2     C13 #13    H23       1   8   1   5     0     178.824     0.000   0.393  -0.385   0.562
 C10  N11 #2     C13 #13    H24       1   8   1   5     0      58.209     0.023   0.393  -0.385   0.562
 C10  C3 #4      C2 #3      H15       1  64  63   5     0       1.097     0.003   0.000   7.000   0.000
 C12  N11 #2     C10 #11    H20       1   8   1   5     0     -50.583     0.125   0.393  -0.385   0.562
 C12  N11 #2     C10 #11    H21       1   8   1   5     0      67.320    -0.035   0.393  -0.385   0.562
 C12  N11 #2     C13 #13    H22       1   8   1   5     0     174.147     0.010   0.393  -0.385   0.562
 C12  N11 #2     C13 #13    H23       1   8   1   5     0      56.693     0.040   0.393  -0.385   0.562
 C12  N11 #2     C13 #13    H24       1   8   1   5     0     -63.923    -0.022   0.393  -0.385   0.562
 C13  N11 #2     C10 #11    H20       1   8   1   5     0    -172.723     0.016   0.393  -0.385   0.562
 C13  N11 #2     C10 #11    H21       1   8   1   5     0     -54.820     0.063   0.393  -0.385   0.562
 C13  N11 #2     C12 #12    H25       1   8   1   5     0     -59.062     0.015   0.393  -0.385   0.562
 C13  N11 #2     C12 #12    H26       1   8   1   5     0    -176.740     0.003   0.393  -0.385   0.562
 C13  N11 #2     C12 #12    H27       1   8   1   5     0      62.081    -0.010   0.393  -0.385   0.562
 H14  N1 #1      C2 #3      H15      23  39  63   5     0       0.148     0.000   0.000   4.000   0.000
 H16  C4 #5      C5 #6      H17       5  37  37   5     0       0.453     0.000   0.000   7.000   0.000
 H17  C5 #6      C6 #7      H18       5  37  37   5     0       0.168     0.000   0.000   7.000   0.000
 H18  C6 #7      C7 #8      H19       5  37  37   5     0       0.009     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0259


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.740    20.383    44.863   -24.480    -1.648     0.005

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N11 #2     N1 #1       4.526   -0.050    0.015   -0.065   -1.951  4.006  0.072 
 C2 #3      N11 #2      3.543    0.069    0.436   -0.367   16.933  4.115  0.069 
 C4 #5      N1 #1       3.552    0.050    0.397   -0.348   -0.344  4.095  0.069 
 C4 #5      N11 #2      3.562    0.055    0.410   -0.354   11.171  4.115  0.069 
 C4 #5      C2 #3       3.657    0.037    0.368   -0.331    3.040  4.193  0.068 
 C5 #6      N1 #1       4.121   -0.069    0.064   -0.132   -0.397  4.095  0.069 
 C5 #6      C2 #3       4.617   -0.053    0.019   -0.072    3.219  4.193  0.068 
 C5 #6      C3 #4       3.828   -0.034    0.212   -0.246    1.744  4.193  0.068 
 C6 #7      N1 #1       3.722   -0.030    0.227   -0.257   -0.329  4.095  0.069 
 C6 #7      C2 #3       4.600   -0.053    0.020   -0.074    3.231  4.193  0.068 
 C6 #7      C3 #4       4.212   -0.068    0.064   -0.132    2.115  4.193  0.068 
 C7 #8      C2 #3       3.622    0.060    0.411   -0.352    3.068  4.193  0.068 
 C7 #8      C3 #4       3.629    0.055    0.402   -0.347    1.838  4.193  0.068 
 C7 #8      C4 #5       2.825    3.566    5.297   -1.731    1.949  4.193  0.068 
 C8 #9      N11 #2      4.409   -0.060    0.028   -0.088    9.145  4.115  0.069 
 C8 #9      C5 #6       2.765    4.390    6.373   -1.982    2.012  4.193  0.068 
 C9 #10     N11 #2      3.217    0.598    1.281   -0.683    0.000  4.115  0.069 
 C9 #10     C6 #7       2.805    3.822    5.631   -1.810    0.000  4.193  0.068 
 C10 #11    N1 #1       3.688   -0.051    0.172   -0.223    0.998  3.961  0.070 
 C10 #11    C4 #5       3.322    0.281    0.783   -0.502   -4.997  4.075  0.067 
 C10 #11    C5 #6       4.702   -0.042    0.010   -0.052   -4.727  4.075  0.067 
 C10 #11    C8 #9       3.742   -0.038    0.194   -0.232   -4.491  4.075  0.067 
 C12 #12    C3 #4       3.733   -0.036    0.199   -0.236   -3.217  4.075  0.067 
 C12 #12    C4 #5       4.614   -0.046    0.013   -0.059   -2.883  4.075  0.067 
 C12 #12    C9 #10      4.497   -0.051    0.018   -0.070    0.000  4.075  0.067 
 C13 #13    C2 #3       3.627   -0.001    0.283   -0.284   -7.353  4.075  0.067 
 C13 #13    C3 #4       2.997    1.332    2.304   -0.972   -3.995  4.075  0.067 
 C13 #13    C4 #5       4.451   -0.053    0.021   -0.075   -2.988  4.075  0.067 
 C13 #13    C9 #10      3.862   -0.058    0.131   -0.189    0.000  4.075  0.067 
 H14 #14    C3 #4       3.206   -0.026    0.067   -0.092   -3.738  3.403  0.031 
 H14 #14    C7 #8       2.858    0.068    0.263   -0.195   -3.469  3.403  0.031 
 H14 #14    C9 #10      3.200   -0.025    0.068   -0.094    0.000  3.403  0.031 
 H15 #15    C8 #9       3.267    0.024    0.154   -0.130   -1.708  3.793  0.025 
 H15 #15    C9 #10      3.326    0.009    0.125   -0.116    0.000  3.793  0.025 
 H15 #15    C10 #11     3.010    0.068    0.248   -0.180    5.507  3.599  0.028 
 H15 #15    C13 #13     3.843   -0.025    0.012   -0.037    3.455  3.599  0.028 
 H15 #15    H14 #14     2.504   -0.004    0.082   -0.086    3.949  2.792  0.021 
 H16 #16    N11 #2      3.148    0.031    0.181   -0.150  -12.617  3.667  0.028 
 H16 #16    C3 #4       2.953    0.227    0.476   -0.249   -2.252  3.793  0.025 
 H16 #16    C6 #7       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H16 #16    C7 #8       3.911   -0.024    0.017   -0.040   -1.886  3.793  0.025 
 H16 #16    C8 #9       3.399   -0.004    0.096   -0.101   -1.642  3.793  0.025 
 H16 #16    C10 #11     3.139    0.015    0.152   -0.137    7.044  3.599  0.028 
 H17 #17    C7 #8       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H17 #17    C8 #9       3.852   -0.024    0.020   -0.044   -1.935  3.793  0.025 
 H17 #17    C9 #10      3.412   -0.006    0.092   -0.098    0.000  3.793  0.025 
 H17 #17    H16 #16     2.482    0.053    0.191   -0.138    2.213  2.970  0.022 
 H18 #18    C4 #5       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H18 #18    C8 #9       3.384   -0.002    0.101   -0.103   -1.649  3.793  0.025 
 H18 #18    C9 #10      3.892   -0.024    0.018   -0.041    0.000  3.793  0.025 
 H18 #18    H17 #17     2.471    0.059    0.201   -0.143    2.223  2.970  0.022 
 H19 #19    N1 #1       2.858    0.223    0.493   -0.269    0.427  3.633  0.028 
 H19 #19    C4 #5       3.910   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H19 #19    C5 #6       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H19 #19    C9 #10      3.438   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H19 #19    H14 #14     2.810   -0.021    0.019   -0.041    4.703  2.792  0.021 
 H19 #19    H18 #18     2.488    0.050    0.186   -0.136    2.208  2.970  0.022 
 H20 #20    C2 #3       3.269    0.024    0.153   -0.129    0.000  3.793  0.025 
 H20 #20    C4 #5       3.237    0.034    0.172   -0.138    0.000  3.793  0.025 
 H20 #20    C9 #10      2.862    0.353    0.658   -0.304    0.000  3.793  0.025 
 H20 #20    C12 #12     2.577    0.771    1.258   -0.486    0.000  3.599  0.028 
 H20 #20    C13 #13     3.378   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H20 #20    H16 #16     2.867   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H21 #21    C2 #3       2.714    0.682    1.110   -0.428    0.000  3.793  0.025 
 H21 #21    C9 #10      3.498   -0.015    0.068   -0.083    0.000  3.793  0.025 
 H21 #21    C12 #12     2.729    0.377    0.714   -0.337    0.000  3.599  0.028 
 H21 #21    C13 #13     2.667    0.511    0.902   -0.391    0.000  3.599  0.028 
 H21 #21    H15 #15     2.734   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H22 #22    N1 #1       3.856   -0.025    0.013   -0.038    0.000  3.633  0.028 
 H22 #22    C2 #3       3.086    0.108    0.295   -0.188    0.000  3.793  0.025 
 H22 #22    C3 #4       2.710    0.694    1.126   -0.432    0.000  3.793  0.025 
 H22 #22    C8 #9       4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H22 #22    C9 #10      3.417   -0.007    0.090   -0.097    0.000  3.793  0.025 
 H22 #22    C10 #11     2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H22 #22    C12 #12     3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H22 #22    H21 #21     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H23 #23    C3 #4       3.975   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H23 #23    C10 #11     3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H23 #23    C12 #12     2.624    0.624    1.057   -0.433    0.000  3.599  0.028 
 H24 #24    C2 #3       3.785   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H24 #24    C3 #4       3.416   -0.007    0.091   -0.097    0.000  3.793  0.025 
 H24 #24    C10 #11     2.705    0.425    0.782   -0.357    0.000  3.599  0.028 
 H24 #24    C12 #12     2.708    0.418    0.773   -0.354    0.000  3.599  0.028 
 H24 #24    H21 #21     2.472    0.059    0.201   -0.142    0.000  2.970  0.022 
 H25 #25    C10 #11     3.365   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H25 #25    C13 #13     2.646    0.564    0.975   -0.411    0.000  3.599  0.028 
 H25 #25    H23 #23     2.397    0.110    0.283   -0.174    0.000  2.970  0.022 
 H25 #25    H24 #24     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H26 #26    C3 #4       3.981   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H26 #26    C10 #11     2.658    0.533    0.932   -0.399    0.000  3.599  0.028 
 H26 #26    C13 #13     3.358   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H26 #26    H20 #20     2.356    0.148    0.342   -0.194    0.000  2.970  0.022 
 H26 #26    H21 #21     3.117   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H27 #27    C10 #11     2.691    0.454    0.822   -0.368    0.000  3.599  0.028 
 H27 #27    C13 #13     2.694    0.449    0.815   -0.366    0.000  3.599  0.028 
 H27 #27    H20 #20     2.927   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H27 #27    H21 #21     2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H27 #27    H23 #23     3.014   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H27 #27    H24 #24     2.544    0.026    0.144   -0.118    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CONBAI

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          12
      PI PAIR ON SP2-N          16
 SUBRING  3 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         1    C2 #3         3    O2 #4         7
 N3 #5        10    C3 #6         1    C4 #7         3    O4 #8         7
 C5 #9        20    F5 #10       11    C6 #11       20    N1_ #12      10
 C1_ #13       1    C2_ #14       3    O2_ #15       7    N3_ #16      10
 C3_ #17       1    C4_ #18       3    O4_ #19       7    C5_ #20      20
 F5_ #21      11    C6_ #22      20    H11 #23       5    H12 #24       5
 H13 #25       5    H31 #26       5    H32 #27       5    H33 #28       5
 H6 #29        5    H14 #30       5    H15 #31       5    H16 #32       5
 H34 #33       5    H35 #34       5    H36 #35       5    H6_ #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CR     C2 #3       CONN   O2 #4       O=CN
 N3 #5       NC=O   C3 #6       CR     C4 #7       C=ON   O4 #8       O=CN
 C5 #9       CR4R   F5 #10      F      C6 #11      CR4R   N1_ #12     NC=O
 C1_ #13     CR     C2_ #14     CONN   O2_ #15     O=CN   N3_ #16     NC=O
 C3_ #17     CR     C4_ #18     C=ON   O4_ #19     O=CN   C5_ #20     CR4R
 F5_ #21     F      C6_ #22     CR4R   H11 #23     HC     H12 #24     HC  
 H13 #25     HC     H31 #26     HC     H32 #27     HC     H33 #28     HC  
 H6 #29      HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 H34 #33     HC     H35 #34     HC     H36 #35     HC     H6_ #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.585    C1 #2      0.300    C2 #3      0.690    O2 #4     -0.570
 N3 #5     -0.420    C3 #6      0.300    C4 #7      0.577    O4 #8     -0.570
 C5 #9      0.351    F5 #10    -0.298    C6 #11     0.225    N1_ #12   -0.585
 C1_ #13    0.300    C2_ #14    0.690    O2_ #15   -0.570    N3_ #16   -0.420
 C3_ #17    0.300    C4_ #18    0.577    O4_ #19   -0.570    C5_ #20    0.351
 F5_ #21   -0.298    C6_ #22    0.225    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H31 #26    0.000    H32 #27    0.000    H33 #28    0.000
 H6 #29     0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H34 #33    0.000    H35 #34    0.000    H36 #35    0.000    H6_ #36    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O2 #4      0.000
 N3 #5      0.000    C3 #6      0.000    C4 #7      0.000    O4 #8      0.000
 C5 #9      0.000    F5 #10     0.000    C6 #11     0.000    N1_ #12    0.000
 C1_ #13    0.000    C2_ #14    0.000    O2_ #15    0.000    N3_ #16    0.000
 C3_ #17    0.000    C4_ #18    0.000    O4_ #19    0.000    C5_ #20    0.000
 F5_ #21    0.000    C6_ #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H31 #26    0.000    H32 #27    0.000    H33 #28    0.000
 H6 #29     0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H34 #33    0.000    H35 #34    0.000    H36 #35    0.000    H6_ #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -127.16493
 
 Bond Stretching          4.01726
 Angle Bending           13.67122
 Out-of-Plane Bending    -0.31984
 Stretch-Bend            -2.49626
 Bond Torsion
     Rotatable Bonds     -5.19629
     Ring Bonds           1.96301
     Total Torsion       -3.23327
 Nonbonded
     vdW Repulsion       80.98541
     vdW Attraction     -50.02431
     Net vdW             30.96110
 Electrostatic         -169.76514
 
     RMS gradient =  2.30E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    1     0      1.459    1.436    0.023     0.163     4.664
 N1 #1      C2 #3         10    3     0      1.390    1.369    0.021     0.181     5.829
 N1 #1      C6 #11        10   20     0      1.479    1.456    0.023     0.151     4.240
 C1 #2      H11 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #2      H12 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #2      H13 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #3      O2 #4          3    7     0      1.231    1.222    0.009     0.081    12.950
 C2 #3      N3 #5          3   10     0      1.393    1.369    0.024     0.228     5.829
 N3 #5      C3 #6         10    1     0      1.455    1.436    0.019     0.115     4.664
 N3 #5      C4 #7         10    3     0      1.404    1.369    0.035     0.484     5.829
 C3 #6      H31 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #6      H32 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H33 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      O4 #8          3    7     0      1.239    1.222    0.017     0.257    12.950
 C4 #7      C5 #9          3   20     0      1.543    1.530    0.013     0.041     3.298
 C5 #9      F5 #10        20   11     0      1.363    1.348    0.015     0.104     6.339
 C5 #9      C6 #11        20   20     0      1.539    1.526    0.013     0.044     3.663
 C5 #9      C5_ #20       20   20     0      1.566    1.526    0.040     0.389     3.663
 C6 #11     C6_ #22       20   20     0      1.551    1.526    0.025     0.161     3.663
 C6 #11     H6 #29        20    5     0      1.097    1.093    0.004     0.007     4.852
 N1_ #12    C1_ #13       10    1     0      1.457    1.436    0.021     0.136     4.664
 N1_ #12    C2_ #14       10    3     0      1.388    1.369    0.019     0.143     5.829
 N1_ #12    C6_ #22       10   20     0      1.473    1.456    0.017     0.087     4.240
 C1_ #13    H14 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1_ #13    H15 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1_ #13    H16 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2_ #14    O2_ #15        3    7     0      1.231    1.222    0.009     0.079    12.950
 C2_ #14    N3_ #16        3   10     0      1.393    1.369    0.024     0.225     5.829
 N3_ #16    C3_ #17       10    1     0      1.454    1.436    0.018     0.103     4.664
 N3_ #16    C4_ #18       10    3     0      1.401    1.369    0.032     0.413     5.829
 C3_ #17    H34 #33        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3_ #17    H35 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3_ #17    H36 #35        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4_ #18    O4_ #19        3    7     0      1.239    1.222    0.017     0.253    12.950
 C4_ #18    C5_ #20        3   20     0      1.549    1.530    0.019     0.080     3.298
 C5_ #20    F5_ #21       20   11     0      1.360    1.348    0.012     0.060     6.339
 C5_ #20    C6_ #22       20   20     0      1.532    1.526    0.006     0.010     3.663
 C6_ #22    H6_ #36       20    5     0      1.100    1.093    0.007     0.017     4.852

      TOTAL BOND STRAIN ENERGY =     4.0173


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   10    3    0     116.282    119.600     -3.318      0.203      0.821
 C1   N1 #1      C6     1   10   20    0     117.564    119.679     -2.115      0.096      0.960
 C2   N1 #1      C6     3   10   20    0     124.978    122.540      2.438      0.120      0.936
 N1   C1 #2      H11   10    1    5    0     108.969    107.646      1.323      0.028      0.740
 N1   C1 #2      H12   10    1    5    0     109.347    107.646      1.701      0.046      0.740
 N1   C1 #2      H13   10    1    5    0     110.800    107.646      3.154      0.158      0.740
 H11  C1 #2      H12    5    1    5    0     109.049    108.836      0.213      0.001      0.516
 H11  C1 #2      H13    5    1    5    0     109.745    108.836      0.909      0.009      0.516
 H12  C1 #2      H13    5    1    5    0     108.905    108.836      0.069      0.000      0.516
 N1   C2 #3      O2    10    3    7    0     120.643    127.152     -6.509      0.881      0.907
 N1   C2 #3      N3    10    3   10    0     117.031    114.923      2.108      0.155      1.612
 O2   C2 #3      N3     7    3   10    0     122.326    127.152     -4.826      0.479      0.907
 C2   N3 #5      C3     3   10    1    0     116.812    119.600     -2.788      0.143      0.821
 C2   N3 #5      C4     3   10    3    0     127.196    120.274      6.922      0.709      0.709
 C3   N3 #5      C4     1   10    3    0     115.838    119.600     -3.762      0.261      0.821
 N3   C3 #6      H31   10    1    5    0     108.229    107.646      0.583      0.005      0.740
 N3   C3 #6      H32   10    1    5    0     111.841    107.646      4.195      0.277      0.740
 N3   C3 #6      H33   10    1    5    0     110.685    107.646      3.039      0.147      0.740
 H31  C3 #6      H32    5    1    5    0     108.967    108.836      0.131      0.000      0.516
 H31  C3 #6      H33    5    1    5    0     108.846    108.836      0.010      0.000      0.516
 H32  C3 #6      H33    5    1    5    0     108.220    108.836     -0.616      0.004      0.516
 N3   C4 #7      O4    10    3    7    0     121.147    127.152     -6.005      0.747      0.907
 N3   C4 #7      C5    10    3   20    0     116.470    115.213      1.257      0.035      1.019
 O4   C4 #7      C5     7    3   20    0     122.374    129.492     -7.118      0.831      0.713
 C4   C5 #9      F5     3   20   11    0     108.551    109.849     -1.298      0.044      1.184
 C4   C5 #9      C6     3   20   20    0     115.661    118.273     -2.612      0.129      0.849
 C4   C5 #9      C5_    3   20   20    0     116.867    118.273     -1.406      0.037      0.849
 F5   C5 #9      C6    11   20   20    0     112.317    116.673     -4.356      0.450      1.051
 F5   C5 #9      C5_   11   20   20    0     114.353    116.673     -2.320      0.126      1.051
 C6   C5 #9      C5_   20   20   20    4      88.059     90.294     -2.235      0.128      1.149
 N1   C6 #11     C5    10   20   20    0     114.847    113.170      1.677      0.063      1.032
 N1   C6 #11     C6_   10   20   20    0     117.802    113.170      4.632      0.470      1.032
 N1   C6 #11     H6    10   20    5    0     109.852    112.010     -2.158      0.069      0.663
 C5   C6 #11     C6_   20   20   20    4      87.127     90.294     -3.167      0.258      1.149
 C5   C6 #11     H6    20   20    5    0     112.758    113.940     -1.182      0.017      0.564
 C6_  C6 #11     H6    20   20    5    0     112.921    113.940     -1.019      0.013      0.564
 C1_  N1_ #12    C2_    1   10    3    0     117.620    119.600     -1.980      0.072      0.821
 C1_  N1_ #12    C6_    1   10   20    0     117.270    119.679     -2.409      0.124      0.960
 C2_  N1_ #12    C6_    3   10   20    0     124.627    122.540      2.087      0.088      0.936
 N1_  C1_ #13    H14   10    1    5    0     108.498    107.646      0.852      0.012      0.740
 N1_  C1_ #13    H15   10    1    5    0     110.530    107.646      2.884      0.132      0.740
 N1_  C1_ #13    H16   10    1    5    0     109.949    107.646      2.303      0.085      0.740
 H14  C1_ #13    H15    5    1    5    0     109.215    108.836      0.379      0.002      0.516
 H14  C1_ #13    H16    5    1    5    0     109.830    108.836      0.994      0.011      0.516
 H15  C1_ #13    H16    5    1    5    0     108.808    108.836     -0.028      0.000      0.516
 N1_  C2_ #14    O2_   10    3    7    0     121.081    127.152     -6.071      0.764      0.907
 N1_  C2_ #14    N3_   10    3   10    0     116.734    114.923      1.811      0.114      1.612
 O2_  C2_ #14    N3_    7    3   10    0     122.185    127.152     -4.967      0.508      0.907
 C2_  N3_ #16    C3_    3   10    1    0     116.579    119.600     -3.021      0.168      0.821
 C2_  N3_ #16    C4_    3   10    3    0     126.274    120.274      6.000      0.536      0.709
 C3_  N3_ #16    C4_    1   10    3    0     116.435    119.600     -3.165      0.184      0.821
 N3_  C3_ #17    H34   10    1    5    0     111.363    107.646      3.717      0.218      0.740
 N3_  C3_ #17    H35   10    1    5    0     108.377    107.646      0.731      0.009      0.740
 N3_  C3_ #17    H36   10    1    5    0     110.731    107.646      3.085      0.151      0.740
 H34  C3_ #17    H35    5    1    5    0     109.102    108.836      0.266      0.001      0.516
 H34  C3_ #17    H36    5    1    5    0     108.328    108.836     -0.508      0.003      0.516
 H35  C3_ #17    H36    5    1    5    0     108.897    108.836      0.061      0.000      0.516
 N3_  C4_ #18    O4_   10    3    7    0     121.247    127.152     -5.905      0.722      0.907
 N3_  C4_ #18    C5_   10    3   20    0     116.783    115.213      1.570      0.054      1.019
 O4_  C4_ #18    C5_    7    3   20    0     121.969    129.492     -7.523      0.931      0.713
 C5   C5_ #20    C4_   20   20    3    0     116.660    118.273     -1.613      0.049      0.849
 C5   C5_ #20    F5_   20   20   11    0     115.270    116.673     -1.403      0.046      1.051
 C5   C5_ #20    C6_   20   20   20    4      86.853     90.294     -3.441      0.305      1.149
 C4_  C5_ #20    F5_    3   20   11    0     108.018    109.849     -1.831      0.088      1.184
 C4_  C5_ #20    C6_    3   20   20    0     115.088    118.273     -3.185      0.193      0.849
 F5_  C5_ #20    C6_   11   20   20    0     113.996    116.673     -2.677      0.168      1.051
 C6   C6_ #22    N1_   20   20   10    0     117.906    113.170      4.736      0.491      1.032
 C6   C6_ #22    C5_   20   20   20    4      88.842     90.294     -1.452      0.054      1.149
 C6   C6_ #22    H6_   20   20    5    0     112.051    113.940     -1.889      0.045      0.564
 N1_  C6_ #22    C5_   10   20   20    0     114.873    113.170      1.703      0.065      1.032
 N1_  C6_ #22    H6_   10   20    5    0     110.549    112.010     -1.461      0.031      0.663
 C5_  C6_ #22    H6_   20   20    5    0     111.002    113.940     -2.938      0.109      0.564

     TOTAL ANGLE STRAIN ENERGY =    13.6712


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   10    3    0     116.282     -3.318      0.023      0.004     -0.021
 C2   N1 #1      C1     3   10    1    0     116.282     -3.318      0.021     -0.060      0.340
 C1   N1 #1      C6     1   10   20    0     117.564     -2.115      0.023     -0.036      0.300
 C6   N1 #1      C1    20   10    1    0     117.564     -2.115      0.023     -0.036      0.300
 C2   N1 #1      C6     3   10   20    0     124.978      2.438      0.021      0.039      0.300
 C6   N1 #1      C2    20   10    3    0     124.978      2.438      0.023      0.042      0.300
 N1   C1 #2      H11   10    1    5    0     108.969      1.323      0.023      0.020      0.261
 H11  C1 #2      N1     5    1   10    0     108.969      1.323      0.001      0.000      0.043
 N1   C1 #2      H12   10    1    5    0     109.347      1.701      0.023      0.025      0.261
 H12  C1 #2      N1     5    1   10    0     109.347      1.701      0.002      0.000      0.043
 N1   C1 #2      H13   10    1    5    0     110.800      3.154      0.023      0.047      0.261
 H13  C1 #2      N1     5    1   10    0     110.800      3.154      0.000      0.000      0.043
 H11  C1 #2      H12    5    1    5    0     109.049      0.213      0.001      0.000      0.115
 H12  C1 #2      H11    5    1    5    0     109.049      0.213      0.002      0.000      0.115
 H11  C1 #2      H13    5    1    5    0     109.745      0.909      0.001      0.000      0.115
 H13  C1 #2      H11    5    1    5    0     109.745      0.909      0.000      0.000      0.115
 H12  C1 #2      H13    5    1    5    0     108.905      0.069      0.002      0.000      0.115
 H13  C1 #2      H12    5    1    5    0     108.905      0.069      0.000      0.000      0.115
 N1   C2 #3      O2    10    3    7    0     120.643     -6.509      0.021     -0.122      0.353
 O2   C2 #3      N1     7    3   10    0     120.643     -6.509      0.009     -0.119      0.771
 N1   C2 #3      N3    10    3   10    0     117.031      2.108      0.021      0.118      1.050
 N3   C2 #3      N1    10    3   10    0     117.031      2.108      0.024      0.133      1.050
 O2   C2 #3      N3     7    3   10    0     122.326     -4.826      0.009     -0.088      0.771
 N3   C2 #3      O2    10    3    7    0     122.326     -4.826      0.024     -0.102      0.353
 C2   N3 #5      C3     3   10    1    0     116.812     -2.788      0.024     -0.057      0.340
 C3   N3 #5      C2     1   10    3    0     116.812     -2.788      0.019      0.003     -0.021
 C2   N3 #5      C4     3   10    3    0     127.196      6.922      0.024     -0.091     -0.219
 C4   N3 #5      C2     3   10    3    0     127.196      6.922      0.035     -0.134     -0.219
 C3   N3 #5      C4     1   10    3    0     115.838     -3.762      0.019      0.004     -0.021
 C4   N3 #5      C3     3   10    1    0     115.838     -3.762      0.035     -0.113      0.340
 N3   C3 #6      H31   10    1    5    0     108.229      0.583      0.019      0.007      0.261
 H31  C3 #6      N3     5    1   10    0     108.229      0.583      0.002      0.000      0.043
 N3   C3 #6      H32   10    1    5    0     111.841      4.195      0.019      0.052      0.261
 H32  C3 #6      N3     5    1   10    0     111.841      4.195      0.001      0.000      0.043
 N3   C3 #6      H33   10    1    5    0     110.685      3.039      0.019      0.038      0.261
 H33  C3 #6      N3     5    1   10    0     110.685      3.039      0.002      0.001      0.043
 H31  C3 #6      H32    5    1    5    0     108.967      0.131      0.002      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     108.967      0.131      0.001      0.000      0.115
 H31  C3 #6      H33    5    1    5    0     108.846      0.010      0.002      0.000      0.115
 H33  C3 #6      H31    5    1    5    0     108.846      0.010      0.002      0.000      0.115
 H32  C3 #6      H33    5    1    5    0     108.220     -0.616      0.001      0.000      0.115
 H33  C3 #6      H32    5    1    5    0     108.220     -0.616      0.002      0.000      0.115
 N3   C4 #7      O4    10    3    7    0     121.147     -6.005      0.035     -0.187      0.353
 O4   C4 #7      N3     7    3   10    0     121.147     -6.005      0.017     -0.197      0.771
 N3   C4 #7      C5    10    3   20    0     116.470      1.257      0.035      0.033      0.300
 C5   C4 #7      N3    20    3   10    0     116.470      1.257      0.013      0.013      0.300
 O4   C4 #7      C5     7    3   20    0     122.374     -7.118      0.017     -0.261      0.865
 C5   C4 #7      O4    20    3    7    0     122.374     -7.118      0.013      0.043     -0.181
 C4   C5 #9      F5     3   20   11    0     108.551     -1.298      0.013     -0.013      0.300
 F5   C5 #9      C4    11   20    3    0     108.551     -1.298      0.015     -0.015      0.300
 C4   C5 #9      C6     3   20   20    0     115.661     -2.612      0.013     -0.026      0.300
 C6   C5 #9      C4    20   20    3    0     115.661     -2.612      0.013     -0.026      0.300
 C4   C5 #9      C5_    3   20   20    0     116.867     -1.406      0.013     -0.014      0.300
 C5_  C5 #9      C4    20   20    3    0     116.867     -1.406      0.040     -0.042      0.300
 F5   C5 #9      C6    11   20   20    0     112.317     -4.356      0.015     -0.050      0.300
 C6   C5 #9      F5    20   20   11    0     112.317     -4.356      0.013     -0.043      0.300
 F5   C5 #9      C5_   11   20   20    0     114.353     -2.320      0.015     -0.027      0.300
 C5_  C5 #9      F5    20   20   11    0     114.353     -2.320      0.040     -0.070      0.300
 C6   C5 #9      C5_   20   20   20    4      88.059     -2.235      0.013     -0.021      0.283
 C5_  C5 #9      C6    20   20   20    4      88.059     -2.235      0.040     -0.064      0.283
 N1   C6 #11     C5    10   20   20    0     114.847      1.677      0.023      0.029      0.300
 C5   C6 #11     N1    20   20   10    0     114.847      1.677      0.013      0.017      0.300
 N1   C6 #11     C6_   10   20   20    0     117.802      4.632      0.023      0.080      0.300
 C6_  C6 #11     N1    20   20   10    0     117.802      4.632      0.025      0.088      0.300
 N1   C6 #11     H6    10   20    5    0     109.852     -2.158      0.023     -0.037      0.300
 H6   C6 #11     N1     5   20   10    0     109.852     -2.158      0.004     -0.002      0.100
 C5   C6 #11     C6_   20   20   20    4      87.127     -3.167      0.013     -0.030      0.283
 C6_  C6 #11     C5    20   20   20    4      87.127     -3.167      0.025     -0.057      0.283
 C5   C6 #11     H6    20   20    5    0     112.758     -1.182      0.013     -0.003      0.079
 H6   C6 #11     C5     5   20   20    0     112.758     -1.182      0.004     -0.001      0.101
 C6_  C6 #11     H6    20   20    5    0     112.921     -1.019      0.025     -0.005      0.079
 H6   C6 #11     C6_    5   20   20    0     112.921     -1.019      0.004     -0.001      0.101
 C1_  N1_ #12    C2_    1   10    3    0     117.620     -1.980      0.021      0.002     -0.021
 C2_  N1_ #12    C1_    3   10    1    0     117.620     -1.980      0.019     -0.032      0.340
 C1_  N1_ #12    C6_    1   10   20    0     117.270     -2.409      0.021     -0.037      0.300
 C6_  N1_ #12    C1_   20   10    1    0     117.270     -2.409      0.017     -0.031      0.300
 C2_  N1_ #12    C6_    3   10   20    0     124.627      2.087      0.019      0.030      0.300
 C6_  N1_ #12    C2_   20   10    3    0     124.627      2.087      0.017      0.027      0.300
 N1_  C1_ #13    H14   10    1    5    0     108.498      0.852      0.021      0.011      0.261
 H14  C1_ #13    N1_    5    1   10    0     108.498      0.852      0.001      0.000      0.043
 N1_  C1_ #13    H15   10    1    5    0     110.530      2.884      0.021      0.039      0.261
 H15  C1_ #13    N1_    5    1   10    0     110.530      2.884      0.001      0.000      0.043
 N1_  C1_ #13    H16   10    1    5    0     109.949      2.303      0.021      0.031      0.261
 H16  C1_ #13    N1_    5    1   10    0     109.949      2.303      0.001      0.000      0.043
 H14  C1_ #13    H15    5    1    5    0     109.215      0.379      0.001      0.000      0.115
 H15  C1_ #13    H14    5    1    5    0     109.215      0.379      0.001      0.000      0.115
 H14  C1_ #13    H16    5    1    5    0     109.830      0.994      0.001      0.000      0.115
 H16  C1_ #13    H14    5    1    5    0     109.830      0.994      0.001      0.000      0.115
 H15  C1_ #13    H16    5    1    5    0     108.808     -0.028      0.001      0.000      0.115
 H16  C1_ #13    H15    5    1    5    0     108.808     -0.028      0.001      0.000      0.115
 N1_  C2_ #14    O2_   10    3    7    0     121.081     -6.071      0.019     -0.101      0.353
 O2_  C2_ #14    N1_    7    3   10    0     121.081     -6.071      0.009     -0.109      0.771
 N1_  C2_ #14    N3_   10    3   10    0     116.734      1.811      0.019      0.090      1.050
 N3_  C2_ #14    N1_   10    3   10    0     116.734      1.811      0.024      0.113      1.050
 O2_  C2_ #14    N3_    7    3   10    0     122.185     -4.967      0.009     -0.089      0.771
 N3_  C2_ #14    O2_   10    3    7    0     122.185     -4.967      0.024     -0.104      0.353
 C2_  N3_ #16    C3_    3   10    1    0     116.579     -3.021      0.024     -0.061      0.340
 C3_  N3_ #16    C2_    1   10    3    0     116.579     -3.021      0.018      0.003     -0.021
 C2_  N3_ #16    C4_    3   10    3    0     126.274      6.000      0.024     -0.078     -0.219
 C4_  N3_ #16    C2_    3   10    3    0     126.274      6.000      0.032     -0.107     -0.219
 C3_  N3_ #16    C4_    1   10    3    0     116.435     -3.165      0.018      0.003     -0.021
 C4_  N3_ #16    C3_    3   10    1    0     116.435     -3.165      0.032     -0.088      0.340
 N3_  C3_ #17    H34   10    1    5    0     111.363      3.717      0.018      0.043      0.261
 H34  C3_ #17    N3_    5    1   10    0     111.363      3.717      0.001      0.000      0.043
 N3_  C3_ #17    H35   10    1    5    0     108.377      0.731      0.018      0.009      0.261
 H35  C3_ #17    N3_    5    1   10    0     108.377      0.731      0.002      0.000      0.043
 N3_  C3_ #17    H36   10    1    5    0     110.731      3.085      0.018      0.036      0.261
 H36  C3_ #17    N3_    5    1   10    0     110.731      3.085      0.001      0.000      0.043
 H34  C3_ #17    H35    5    1    5    0     109.102      0.266      0.001      0.000      0.115
 H35  C3_ #17    H34    5    1    5    0     109.102      0.266      0.002      0.000      0.115
 H34  C3_ #17    H36    5    1    5    0     108.328     -0.508      0.001      0.000      0.115
 H36  C3_ #17    H34    5    1    5    0     108.328     -0.508      0.001      0.000      0.115
 H35  C3_ #17    H36    5    1    5    0     108.897      0.061      0.002      0.000      0.115
 H36  C3_ #17    H35    5    1    5    0     108.897      0.061      0.001      0.000      0.115
 N3_  C4_ #18    O4_   10    3    7    0     121.247     -5.905      0.032     -0.170      0.353
 O4_  C4_ #18    N3_    7    3   10    0     121.247     -5.905      0.017     -0.191      0.771
 N3_  C4_ #18    C5_   10    3   20    0     116.783      1.570      0.032      0.038      0.300
 C5_  C4_ #18    N3_   20    3   10    0     116.783      1.570      0.019      0.022      0.300
 O4_  C4_ #18    C5_    7    3   20    0     121.969     -7.523      0.017     -0.274      0.865
 C5_  C4_ #18    O4_   20    3    7    0     121.969     -7.523      0.019      0.064     -0.181
 C5   C5_ #20    C4_   20   20    3    0     116.660     -1.613      0.040     -0.049      0.300
 C4_  C5_ #20    C5     3   20   20    0     116.660     -1.613      0.019     -0.023      0.300
 C5   C5_ #20    F5_   20   20   11    0     115.270     -1.403      0.040     -0.042      0.300
 F5_  C5_ #20    C5    11   20   20    0     115.270     -1.403      0.012     -0.012      0.300
 C5   C5_ #20    C6_   20   20   20    4      86.853     -3.441      0.040     -0.098      0.283
 C6_  C5_ #20    C5    20   20   20    4      86.853     -3.441      0.006     -0.015      0.283
 C4_  C5_ #20    F5_    3   20   11    0     108.018     -1.831      0.019     -0.026      0.300
 F5_  C5_ #20    C4_   11   20    3    0     108.018     -1.831      0.012     -0.016      0.300
 C4_  C5_ #20    C6_    3   20   20    0     115.088     -3.185      0.019     -0.045      0.300
 C6_  C5_ #20    C4_   20   20    3    0     115.088     -3.185      0.006     -0.015      0.300
 F5_  C5_ #20    C6_   11   20   20    0     113.996     -2.677      0.012     -0.023      0.300
 C6_  C5_ #20    F5_   20   20   11    0     113.996     -2.677      0.006     -0.012      0.300
 C6   C6_ #22    N1_   20   20   10    0     117.906      4.736      0.025      0.090      0.300
 N1_  C6_ #22    C6    10   20   20    0     117.906      4.736      0.017      0.061      0.300
 C6   C6_ #22    C5_   20   20   20    4      88.842     -1.452      0.025     -0.026      0.283
 C5_  C6_ #22    C6    20   20   20    4      88.842     -1.452      0.006     -0.006      0.283
 C6   C6_ #22    H6_   20   20    5    0     112.051     -1.889      0.025     -0.009      0.079
 H6_  C6_ #22    C6     5   20   20    0     112.051     -1.889      0.007     -0.003      0.101
 N1_  C6_ #22    C5_   10   20   20    0     114.873      1.703      0.017      0.022      0.300
 C5_  C6_ #22    N1_   20   20   10    0     114.873      1.703      0.006      0.008      0.300
 N1_  C6_ #22    H6_   10   20    5    0     110.549     -1.461      0.017     -0.019      0.300
 H6_  C6_ #22    N1_    5   20   10    0     110.549     -1.461      0.007     -0.003      0.100
 C5_  C6_ #22    H6_   20   20    5    0     111.002     -2.938      0.006     -0.004      0.079
 H6_  C6_ #22    C5_    5   20   20    0     111.002     -2.938      0.007     -0.005      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.4963


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C6 #11         1 10  3 20       -10.413      -0.048     -0.020
 C1   N1   C6   C2 #3          1 10 20  3        10.533      -0.049     -0.020
 C2   N1   C6   C1 #2          3 10 20  1       -11.407      -0.057     -0.020
 N1   C2   O2   N3 #5         10  3  7 10        -0.216       0.000      0.113
 N1   C2   N3   O2 #4         10  3 10  7         0.209       0.000      0.113
 O2   C2   N3   N1 #1          7  3 10 10        -0.220       0.000      0.113
 C2   N3   C3   C4 #7          3 10  1  3        -3.757      -0.006     -0.020
 C2   N3   C4   C3 #6          3 10  3  1         4.210      -0.008     -0.020
 C3   N3   C4   C2 #3          1 10  3  3        -3.725      -0.006     -0.020
 N3   C4   O4   C5 #9         10  3  7 20        -1.001       0.003      0.129
 N3   C4   C5   O4 #8         10  3 20  7         0.957       0.003      0.129
 O4   C4   C5   N3 #5          7  3 20 10        -1.014       0.003      0.129
 C1_  N1_  C2_  C6_ #22        1 10  3 20         6.750      -0.020     -0.020
 C1_  N1_  C6_  C2_ #14        1 10 20  3        -6.729      -0.020     -0.020
 C2_  N1_  C6_  C1_ #13        3 10 20  1         7.271      -0.023     -0.020
 N1_  C2_  O2_  N3_ #16       10  3  7 10         0.058       0.000      0.113
 N1_  C2_  N3_  O2_ #15       10  3 10  7         0.000       0.000      0.113
 O2_  C2_  N3_  N1_ #12        7  3 10 10         0.059       0.000      0.113
 C2_  N3_  C3_  C4_ #18        3 10  1  3         8.098      -0.029     -0.020
 C2_  N3_  C4_  C3_ #17        3 10  3  1        -8.990      -0.035     -0.020
 C3_  N3_  C4_  C2_ #14        1 10  3  3         8.088      -0.029     -0.020
 N3_  C4_  O4_  C5_ #20       10  3  7 20        -0.276       0.000      0.129
 N3_  C4_  C5_  O4_ #19       10  3 20  7         0.264       0.000      0.129
 O4_  C4_  C5_  N3_ #16        7  3 20 10        -0.278       0.000      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3198


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #3      N3 #5      C3       10   3  10   1     0    -177.961     0.008   0.000   6.000   0.000
 N1   C2 #3      N3 #5      C4       10   3  10   3     0      -2.679     0.013   0.000   6.000   0.000
 N1   C6 #11     C5 #9      C4       10  20  20   3     0      21.935     0.141   0.000   0.000   0.200
 N1   C6 #11     C5 #9      F5       10  20  20  11     0     147.297     0.114   0.000   0.000   0.200
 N1   C6 #11     C5 #9      C5_      10  20  20  20     0     -97.102     0.136   0.000   0.000   0.200
 N1   C6 #11     C6_ #22    N1_      10  20  20  10     0     -23.886     0.131   0.000   0.000   0.200
 N1   C6 #11     C6_ #22    C5_      10  20  20  20     0      93.847     0.120   0.000   0.000   0.200
 N1   C6 #11     C6_ #22    H6_      10  20  20   5     0    -153.907     0.080   0.000   0.000   0.200
 C1   N1 #1      C2 #3      O2        1  10   3   7     0      -6.626    -0.377  -0.319   6.294  -0.147
 C1   N1 #1      C2 #3      N3        1  10   3  10     0     173.132     0.086   0.000   6.000   0.000
 C1   N1 #1      C6 #11     C5        1  10  20  20     0     176.840     0.000   0.000   0.000   0.000
 C1   N1 #1      C6 #11     C6_       1  10  20  20     0      76.371     0.000   0.000   0.000   0.000
 C1   N1 #1      C6 #11     H6        1  10  20   5     0     -54.813     0.000   0.000   0.000   0.000
 C2   N1 #1      C1 #2      H11       3  10   1   5     0      66.066    -0.336  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H12       3  10   1   5     0     -53.042    -0.810  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H13       3  10   1   5     0    -173.089     0.013  -2.099   1.363   0.021
 C2   N1 #1      C6 #11     C5        3  10  20  20     0     -16.051     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #11     C6_       3  10  20  20     0    -116.521     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #11     H6        3  10  20   5     0     112.296     0.000   0.000   0.000   0.000
 C2   N3 #5      C3 #6      H31       3  10   1   5     0      93.478     0.385  -2.099   1.363   0.021
 C2   N3 #5      C3 #6      H32       3  10   1   5     0     -26.565    -1.703  -2.099   1.363   0.021
 C2   N3 #5      C3 #6      H33       3  10   1   5     0    -147.322     0.243  -2.099   1.363   0.021
 C2   N3 #5      C4 #7      O4        3  10   3   7     0    -168.722    -0.027   0.776  -0.585  -0.145
 C2   N3 #5      C4 #7      C5        3  10   3  20     0      10.161     0.187   0.000   6.000   0.000
 O2   C2 #3      N1 #1      C6        7   3  10  20     0    -173.882     0.068   0.000   6.000   0.000
 O2   C2 #3      N3 #5      C3        7   3  10   1     0       1.792    -0.459  -0.319   6.294  -0.147
 O2   C2 #3      N3 #5      C4        7   3  10   3     0     177.074    -0.002   0.776  -0.585  -0.145
 N3   C2 #3      N1 #1      C6       10   3  10  20     0       5.875     0.063   0.000   6.000   0.000
 N3   C4 #7      C5 #9      F5       10   3  20  11     0    -146.817    -0.175   0.000   0.000  -0.300
 N3   C4 #7      C5 #9      C6       10   3  20  20     0     -19.546    -0.228   0.000   0.000  -0.300
 N3   C4 #7      C5 #9      C5_      10   3  20  20     0      82.066    -0.089   0.000   0.000  -0.300
 C3   N3 #5      C4 #7      O4        1  10   3   7     0       6.600    -0.377  -0.319   6.294  -0.147
 C3   N3 #5      C4 #7      C5        1  10   3  20     0    -174.518     0.055   0.000   6.000   0.000
 C4   N3 #5      C3 #6      H31       3  10   1   5     0     -82.347     0.156  -2.099   1.363   0.021
 C4   N3 #5      C3 #6      H32       3  10   1   5     0     157.610     0.125  -2.099   1.363   0.021
 C4   N3 #5      C3 #6      H33       3  10   1   5     0      36.853    -1.392  -2.099   1.363   0.021
 C4   C5 #9      C6 #11     C6_       3  20  20  20     0     141.368     0.000   0.000   0.000   0.000
 C4   C5 #9      C6 #11     H6        3  20  20   5     0    -104.940     0.071   0.000   0.000   0.083
 C4   C5 #9      C5_ #20    C4_       3  20  20   3     0     -23.985     0.131   0.000   0.000   0.200
 C4   C5 #9      C5_ #20    F5_       3  20  20  11     0     104.313     0.168   0.000   0.000   0.200
 C4   C5 #9      C5_ #20    C6_       3  20  20  20     0    -140.573     0.000   0.000   0.000   0.000
 O4   C4 #7      C5 #9      F5        7   3  20  11     0      32.050     0.291   0.000   0.400   0.400
 O4   C4 #7      C5 #9      C6        7   3  20  20     0     159.322     0.000   0.000   0.000   0.000
 O4   C4 #7      C5 #9      C5_       7   3  20  20     0     -99.067     0.000   0.000   0.000   0.000
 C5   C6 #11     C6_ #22    N1_      20  20  20  10     0    -140.576     0.147   0.000   0.000   0.200
 C5   C6 #11     C6_ #22    C5_      20  20  20  20     4     -22.843     0.000   0.000   0.000   0.000
 C5   C6 #11     C6_ #22    H6_      20  20  20   5     0      89.403     0.120  -0.057   0.000   0.307
 C5   C5_ #20    C4_ #18    N3_      20  20   3  10     0    -114.348    -0.293   0.000   0.000  -0.300
 C5   C5_ #20    C4_ #18    O4_      20  20   3   7     0      65.340     0.000   0.000   0.000   0.000
 C5   C5_ #20    C6_ #22    C6       20  20  20  20     4      22.435     0.000   0.000   0.000   0.000
 C5   C5_ #20    C6_ #22    N1_      20  20  20  10     0     142.874     0.136   0.000   0.000   0.200
 C5   C5_ #20    C6_ #22    H6_      20  20  20   5     0     -90.797     0.132  -0.057   0.000   0.307
 F5   C5 #9      C6 #11     C6_      11  20  20  20     0     -93.270     0.117   0.000   0.000   0.200
 F5   C5 #9      C6 #11     H6       11  20  20   5     0      20.422     0.148   0.000   0.000   0.200
 F5   C5 #9      C5_ #20    C4_      11  20  20   3     0    -152.359     0.088   0.000   0.000   0.200
 F5   C5 #9      C5_ #20    F5_      11  20  20  11     0     -24.060     0.131   0.000   0.000   0.200
 F5   C5 #9      C5_ #20    C6_      11  20  20  20     0      91.054     0.106   0.000   0.000   0.200
 C6   N1 #1      C1 #2      H11      20  10   1   5     0    -125.698     0.293   0.000   0.000   0.300
 C6   N1 #1      C1 #2      H12      20  10   1   5     0     115.194     0.295   0.000   0.000   0.300
 C6   N1 #1      C1 #2      H13      20  10   1   5     0      -4.853     0.295   0.000   0.000   0.300
 C6   C5 #9      C5_ #20    C4_      20  20  20   3     0      93.955     0.000   0.000   0.000   0.000
 C6   C5 #9      C5_ #20    F5_      20  20  20  11     0    -137.746     0.160   0.000   0.000   0.200
 C6   C5 #9      C5_ #20    C6_      20  20  20  20     4     -22.632     0.000   0.000   0.000   0.000
 C6   C6_ #22    N1_ #12    C1_      20  20  10   1     0    -101.790     0.000   0.000   0.000   0.000
 C6   C6_ #22    N1_ #12    C2_      20  20  10   3     0      86.397     0.000   0.000   0.000   0.000
 C6   C6_ #22    C5_ #20    C4_      20  20  20   3     0     -95.628     0.000   0.000   0.000   0.000
 C6   C6_ #22    C5_ #20    F5_      20  20  20  11     0     138.763     0.156   0.000   0.000   0.200
 N1_  C2_ #14    N3_ #16    C3_      10   3  10   1     0    -172.899     0.092   0.000   6.000   0.000
 N1_  C2_ #14    N3_ #16    C4_      10   3  10   3     0      17.164     0.523   0.000   6.000   0.000
 N1_  C6_ #22    C6 #11     H6       10  20  20   5     0     105.889     0.174   0.000   0.000   0.200
 N1_  C6_ #22    C5_ #20    C4_      10  20  20   3     0      24.811     0.127   0.000   0.000   0.200
 N1_  C6_ #22    C5_ #20    F5_      10  20  20  11     0    -100.798     0.154   0.000   0.000   0.200
 C1_  N1_ #12    C2_ #14    O2_       1  10   3   7     0       3.776    -0.437  -0.319   6.294  -0.147
 C1_  N1_ #12    C2_ #14    N3_       1  10   3  10     0    -176.159     0.027   0.000   6.000   0.000
 C1_  N1_ #12    C6_ #22    C5_       1  10  20  20     0     155.482     0.000   0.000   0.000   0.000
 C1_  N1_ #12    C6_ #22    H6_       1  10  20   5     0      28.920     0.000   0.000   0.000   0.000
 C2_  N1_ #12    C1_ #13    H14       3  10   1   5     0      79.087     0.071  -2.099   1.363   0.021
 C2_  N1_ #12    C1_ #13    H15       3  10   1   5     0     -40.639    -1.263  -2.099   1.363   0.021
 C2_  N1_ #12    C1_ #13    H16       3  10   1   5     0    -160.782     0.094  -2.099   1.363   0.021
 C2_  N1_ #12    C6_ #22    C5_       3  10  20  20     0     -16.332     0.000   0.000   0.000   0.000
 C2_  N1_ #12    C6_ #22    H6_       3  10  20   5     0    -142.893     0.000   0.000   0.000   0.000
 C2_  N3_ #16    C3_ #17    H34       3  10   1   5     0      29.691    -1.616  -2.099   1.363   0.021
 C2_  N3_ #16    C3_ #17    H35       3  10   1   5     0     -90.323     0.330  -2.099   1.363   0.021
 C2_  N3_ #16    C3_ #17    H36       3  10   1   5     0     150.295     0.207  -2.099   1.363   0.021
 C2_  N3_ #16    C4_ #18    O4_       3  10   3   7     0     173.407    -0.009   0.776  -0.585  -0.145
 C2_  N3_ #16    C4_ #18    C5_       3  10   3  20     0      -6.902     0.087   0.000   6.000   0.000
 O2_  C2_ #14    N1_ #12    C6_       7   3  10  20     0     175.563     0.036   0.000   6.000   0.000
 O2_  C2_ #14    N3_ #16    C3_       7   3  10   1     0       7.167    -0.362  -0.319   6.294  -0.147
 O2_  C2_ #14    N3_ #16    C4_       7   3  10   3     0    -162.770    -0.061   0.776  -0.585  -0.145
 N3_  C2_ #14    N1_ #12    C6_      10   3  10  20     0      -4.372     0.035   0.000   6.000   0.000
 N3_  C4_ #18    C5_ #20    F5_      10   3  20  11     0     113.922    -0.292   0.000   0.000  -0.300
 N3_  C4_ #18    C5_ #20    C6_      10   3  20  20     0     -14.722    -0.258   0.000   0.000  -0.300
 C3_  N3_ #16    C4_ #18    O4_       1  10   3   7     0       3.457    -0.442  -0.319   6.294  -0.147
 C3_  N3_ #16    C4_ #18    C5_       1  10   3  20     0    -176.852     0.018   0.000   6.000   0.000
 C4_  N3_ #16    C3_ #17    H34       3  10   1   5     0    -159.360     0.108  -2.099   1.363   0.021
 C4_  N3_ #16    C3_ #17    H35       3  10   1   5     0      80.626     0.112  -2.099   1.363   0.021
 C4_  N3_ #16    C3_ #17    H36       3  10   1   5     0     -38.756    -1.328  -2.099   1.363   0.021
 C4_  C5_ #20    C6_ #22    H6_       3  20  20   5     0     151.140     0.039   0.000   0.000   0.083
 O4_  C4_ #18    C5_ #20    F5_       7   3  20  11     0     -66.390     0.347   0.000   0.400   0.400
 O4_  C4_ #18    C5_ #20    C6_       7   3  20  20     0     164.967     0.000   0.000   0.000   0.000
 C5_  C5 #9      C6 #11     C6_      20  20  20  20     4      22.330     0.000   0.000   0.000   0.000
 C5_  C5 #9      C6 #11     H6       20  20  20   5     0     136.023     0.248  -0.057   0.000   0.307
 C5_  C6_ #22    C6 #11     H6       20  20  20   5     0    -136.378     0.246  -0.057   0.000   0.307
 F5_  C5_ #20    C6_ #22    H6_      11  20  20   5     0      25.530     0.123   0.000   0.000   0.200
 C6_  N1_ #12    C1_ #13    H14      20  10   1   5     0     -93.314     0.176   0.000   0.000   0.300
 C6_  N1_ #12    C1_ #13    H15      20  10   1   5     0     146.960     0.174   0.000   0.000   0.300
 C6_  N1_ #12    C1_ #13    H16      20  10   1   5     0      26.817     0.175   0.000   0.000   0.300
 H6   C6 #11     C6_ #22    H6_       5  20  20   5     0     -24.132     0.276   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =    -3.2333


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -144.000    30.961    80.985   -50.024  -169.765    -5.196

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      C1 #2       2.679    1.861    3.026   -1.164  -15.613  3.747  0.067 
 N3 #5      C1 #2       3.687   -0.058    0.148   -0.206   -8.402  3.914  0.070 
 C3 #6      N1 #1       3.691   -0.058    0.147   -0.205  -11.691  3.914  0.070 
 C3 #6      O2 #4       2.720    1.556    2.612   -1.056  -15.379  3.747  0.067 
 C4 #7      N1 #1       2.877    1.515    2.577   -1.063  -28.730  3.938  0.070 
 C4 #7      C1 #2       4.326   -0.054    0.022   -0.076   13.139  3.961  0.068 
 C4 #7      O2 #4       3.615   -0.061    0.114   -0.174  -22.348  3.776  0.066 
 O4 #8      N1 #1       4.105   -0.054    0.019   -0.073   26.656  3.717  0.070 
 O4 #8      C2 #3       3.605   -0.060    0.118   -0.178  -26.798  3.776  0.066 
 O4 #8      C3 #6       2.694    1.743    2.866   -1.123  -15.526  3.747  0.067 
 C5 #9      C1 #2       3.882   -0.068    0.081   -0.149    6.672  3.938  0.068 
 C5 #9      C2 #3       2.955    1.132    2.036   -0.903   20.074  3.961  0.068 
 C5 #9      O2 #4       4.186   -0.049    0.016   -0.064  -15.686  3.747  0.067 
 C5 #9      C3 #6       3.828   -0.066    0.097   -0.163    6.764  3.938  0.068 
 F5 #10     N1 #1       3.662   -0.054    0.040   -0.093   11.698  3.568  0.055 
 F5 #10     N3 #5       3.570   -0.055    0.055   -0.110    8.613  3.568  0.055 
 F5 #10     O4 #8       2.728    0.201    0.668   -0.467   15.226  3.287  0.070 
 C6 #11     O2 #4       3.654   -0.065    0.091   -0.157   -8.622  3.747  0.067 
 C6 #11     N3 #5       2.874    1.425    2.456   -1.031   -8.051  3.914  0.070 
 C6 #11     C3 #6       4.326   -0.053    0.020   -0.073    5.124  3.938  0.068 
 C6 #11     O4 #8       3.740   -0.067    0.068   -0.135   -8.427  3.747  0.067 
 N1_ #12    N1 #1       2.980    0.842    1.654   -0.812   28.140  3.890  0.072 
 N1_ #12    C1 #2       3.181    0.311    0.848   -0.537  -18.044  3.914  0.070 
 N1_ #12    C2 #3       4.100   -0.066    0.041   -0.107  -32.302  3.938  0.070 
 N1_ #12    C5 #9       3.440    0.022    0.346   -0.324  -14.657  3.914  0.070 
 C1_ #13    N1 #1       3.955   -0.069    0.061   -0.130  -14.558  3.914  0.070 
 C1_ #13    C1 #2       3.698   -0.055    0.150   -0.204    7.979  3.938  0.068 
 C1_ #13    C6 #11      3.535   -0.014    0.260   -0.274    4.690  3.938  0.068 
 C2_ #14    N1 #1       3.398    0.064    0.429   -0.364  -38.885  3.938  0.070 
 C2_ #14    C1 #2       3.608   -0.031    0.218   -0.249   18.796  3.961  0.068 
 C2_ #14    C2 #3       4.172   -0.063    0.037   -0.100   37.451  3.984  0.068 
 C2_ #14    C5 #9       4.061   -0.066    0.049   -0.115   19.564  3.961  0.068 
 C2_ #14    C6 #11      3.452    0.039    0.371   -0.332   11.042  3.961  0.068 
 O2_ #15    C1 #2       4.228   -0.046    0.014   -0.060  -13.279  3.747  0.067 
 O2_ #15    C1_ #13     2.710    1.626    2.706   -1.081  -15.435  3.747  0.067 
 N3_ #16    N1 #1       3.335    0.085    0.478   -0.393   24.114  3.890  0.072 
 N3_ #16    C1 #2       3.977   -0.069    0.057   -0.126  -10.396  3.914  0.070 
 N3_ #16    C2 #3       3.676   -0.053    0.166   -0.218  -25.831  3.938  0.070 
 N3_ #16    O2 #4       4.296   -0.043    0.011   -0.054   18.298  3.717  0.070 
 N3_ #16    N3 #5       3.968   -0.071    0.056   -0.127   14.587  3.890  0.072 
 N3_ #16    C4 #7       4.100   -0.066    0.041   -0.107  -19.397  3.938  0.070 
 N3_ #16    C5 #9       3.644   -0.051    0.172   -0.223   -9.942  3.914  0.070 
 N3_ #16    C6 #11      3.493   -0.005    0.288   -0.293   -8.860  3.914  0.070 
 N3_ #16    C1_ #13     3.695   -0.059    0.145   -0.204   -8.385  3.914  0.070 
 C3_ #17    N1 #1       4.366   -0.051    0.017   -0.068  -13.204  3.914  0.070 
 C3_ #17    C2 #3       4.371   -0.052    0.019   -0.071   15.553  3.961  0.068 
 C3_ #17    N1_ #12     3.680   -0.057    0.152   -0.209  -11.725  3.914  0.070 
 C3_ #17    O2_ #15     2.715    1.590    2.657   -1.068  -15.406  3.747  0.067 
 C4_ #18    N1 #1       3.263    0.209    0.682   -0.473  -33.834  3.938  0.070 
 C4_ #18    C1 #2       4.337   -0.054    0.021   -0.075   13.107  3.961  0.068 
 C4_ #18    C2 #3       3.439    0.061    0.414   -0.353   37.887  3.984  0.068 
 C4_ #18    O2 #4       4.328   -0.043    0.011   -0.054  -24.945  3.776  0.066 
 C4_ #18    N3 #5       3.248    0.231    0.718   -0.487  -24.404  3.938  0.070 
 C4_ #18    C3 #6       4.245   -0.058    0.028   -0.086   13.389  3.961  0.068 
 C4_ #18    C4 #7       3.013    0.943    1.770   -0.827   27.067  3.984  0.068 
 C4_ #18    O4 #8       3.813   -0.065    0.058   -0.123  -28.273  3.776  0.066 
 C4_ #18    F5 #10      3.804   -0.047    0.028   -0.075  -11.110  3.638  0.050 
 C4_ #18    C6 #11      3.075    0.653    1.353   -0.700   10.348  3.961  0.068 
 C4_ #18    N1_ #12     2.870    1.557    2.635   -1.078  -28.794  3.938  0.070 
 C4_ #18    C1_ #13     4.311   -0.055    0.023   -0.078   13.185  3.961  0.068 
 C4_ #18    O2_ #15     3.591   -0.058    0.124   -0.182  -22.499  3.776  0.066 
 O4_ #19    N1 #1       4.043   -0.057    0.023   -0.081   27.057  3.717  0.070 
 O4_ #19    C2 #3       3.810   -0.065    0.059   -0.124  -33.836  3.776  0.066 
 O4_ #19    N3 #5       3.254    0.030    0.362   -0.333   24.067  3.717  0.070 
 O4_ #19    C3 #6       3.865   -0.064    0.045   -0.109  -14.509  3.747  0.067 
 O4_ #19    C4 #7       3.028    0.375    0.926   -0.551  -35.486  3.776  0.066 
 O4_ #19    O4 #8       3.500   -0.076    0.074   -0.150   30.391  3.493  0.076 
 O4_ #19    C5 #9       3.207    0.082    0.448   -0.366  -15.297  3.747  0.067 
 O4_ #19    C6 #11      3.978   -0.059    0.031   -0.090  -10.574  3.747  0.067 
 O4_ #19    N1_ #12     4.107   -0.054    0.019   -0.073   26.644  3.717  0.070 
 O4_ #19    C2_ #14     3.601   -0.059    0.120   -0.179  -26.826  3.776  0.066 
 O4_ #19    C3_ #17     2.703    1.676    2.775   -1.099  -15.475  3.747  0.067 
 C5_ #20    N1 #1       3.035    0.684    1.411   -0.727  -16.580  3.914  0.070 
 C5_ #20    C1 #2       4.179   -0.060    0.031   -0.092    8.271  3.938  0.068 
 C5_ #20    C2 #3       3.603   -0.030    0.222   -0.251   22.018  3.961  0.068 
 C5_ #20    N3 #5       3.365    0.074    0.448   -0.374  -10.754  3.914  0.070 
 C5_ #20    O4 #8       3.464   -0.044    0.178   -0.222  -14.179  3.747  0.067 
 C5_ #20    C1_ #13     3.826   -0.066    0.098   -0.164    6.768  3.938  0.068 
 C5_ #20    C2_ #14     2.939    1.215    2.151   -0.936   20.183  3.961  0.068 
 C5_ #20    O2_ #15     4.153   -0.050    0.017   -0.068  -15.809  3.747  0.067 
 C5_ #20    C3_ #17     3.840   -0.066    0.093   -0.160    6.744  3.938  0.068 
 F5_ #21    C4 #7       3.512   -0.048    0.079   -0.127  -12.024  3.638  0.050 
 F5_ #21    F5 #10      2.757   -0.050    0.224   -0.273    7.879  2.992  0.080 
 F5_ #21    C6 #11      3.326   -0.033    0.141   -0.174   -4.946  3.604  0.052 
 F5_ #21    N1_ #12     3.357   -0.045    0.120   -0.165   12.748  3.568  0.055 
 F5_ #21    C2_ #14     3.753   -0.048    0.034   -0.082  -17.955  3.638  0.050 
 F5_ #21    N3_ #16     3.363   -0.046    0.117   -0.163    9.134  3.568  0.055 
 F5_ #21    O4_ #19     2.929   -0.003    0.292   -0.295   14.201  3.287  0.070 
 C6_ #22    C1 #2       3.316    0.138    0.552   -0.414    4.996  3.938  0.068 
 C6_ #22    C2 #3       3.684   -0.049    0.169   -0.217   10.355  3.961  0.068 
 C6_ #22    N3 #5       3.951   -0.069    0.062   -0.131   -7.846  3.914  0.070 
 C6_ #22    C4 #7       3.498    0.012    0.316   -0.304    9.112  3.961  0.068 
 C6_ #22    F5 #10      2.851    0.369    0.842   -0.472   -5.755  3.604  0.052 
 C6_ #22    O2_ #15     3.649   -0.065    0.093   -0.158   -8.636  3.747  0.067 
 C6_ #22    N3_ #16     2.853    1.557    2.636   -1.080   -8.109  3.914  0.070 
 C6_ #22    C3_ #17     4.304   -0.054    0.021   -0.076    5.150  3.938  0.068 
 C6_ #22    O4_ #19     3.741   -0.067    0.068   -0.135   -8.426  3.747  0.067 
 H11 #23    C2 #3       2.735    0.407    0.752   -0.345    0.000  3.633  0.027 
 H11 #23    O2 #4       2.689    0.136    0.399   -0.263    0.000  3.280  0.036 
 H11 #23    C6 #11      3.258   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H11 #23    N1_ #12     3.225   -0.011    0.103   -0.114    0.000  3.563  0.030 
 H11 #23    C1_ #13     3.759   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H11 #23    C2_ #14     3.247   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H11 #23    N3_ #16     3.637   -0.029    0.023   -0.052    0.000  3.563  0.030 
 H11 #23    C6_ #22     3.748   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H12 #24    C2 #3       2.648    0.614    1.038   -0.425    0.000  3.633  0.027 
 H12 #24    O2 #4       2.602    0.248    0.573   -0.325    0.000  3.280  0.036 
 H12 #24    C6 #11      3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H13 #25    C2 #3       3.345   -0.017    0.078   -0.094    0.000  3.633  0.027 
 H13 #25    C6 #11      2.549    0.872    1.393   -0.521    0.000  3.599  0.028 
 H13 #25    N1_ #12     2.847    0.180    0.435   -0.255    0.000  3.563  0.030 
 H13 #25    C1_ #13     2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H13 #25    C2_ #14     3.599   -0.027    0.031   -0.058    0.000  3.633  0.027 
 H13 #25    C6_ #22     3.063    0.042    0.202   -0.160    0.000  3.599  0.028 
 H31 #26    C2 #3       2.944    0.130    0.345   -0.215    0.000  3.633  0.027 
 H31 #26    O2 #4       3.154   -0.034    0.059   -0.093    0.000  3.280  0.036 
 H31 #26    C4 #7       2.852    0.223    0.487   -0.264    0.000  3.633  0.027 
 H31 #26    O4 #8       2.920   -0.001    0.154   -0.154    0.000  3.280  0.036 
 H32 #27    C2 #3       2.553    0.930    1.466   -0.536    0.000  3.633  0.027 
 H32 #27    O2 #4       2.360    0.939    1.547   -0.607    0.000  3.280  0.036 
 H32 #27    C4 #7       3.335   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H33 #28    C2 #3       3.292   -0.010    0.094   -0.104    0.000  3.633  0.027 
 H33 #28    C4 #7       2.568    0.873    1.389   -0.516    0.000  3.633  0.027 
 H33 #28    O4 #8       2.433    0.651    1.151   -0.500    0.000  3.280  0.036 
 H33 #28    O4_ #19     3.545   -0.030    0.013   -0.043    0.000  3.280  0.036 
 H6 #29     C1 #2       2.753    0.333    0.652   -0.318    0.000  3.599  0.028 
 H6 #29     C2 #3       3.205    0.006    0.130   -0.124    0.000  3.633  0.027 
 H6 #29     N3 #5       3.574   -0.030    0.029   -0.058    0.000  3.563  0.030 
 H6 #29     C4 #7       3.258   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H6 #29     F5 #10      2.526    0.069    0.303   -0.235    0.000  2.981  0.040 
 H6 #29     N1_ #12     3.249   -0.014    0.094   -0.108    0.000  3.563  0.030 
 H6 #29     C1_ #13     3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H6 #29     C5_ #20     3.066    0.041    0.200   -0.159    0.000  3.599  0.028 
 H6 #29     H13 #25     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H14 #30    C2_ #14     2.845    0.232    0.500   -0.268    0.000  3.633  0.027 
 H14 #30    O2_ #15     2.967   -0.012    0.127   -0.139    0.000  3.280  0.036 
 H14 #30    C6_ #22     3.015    0.065    0.243   -0.177    0.000  3.599  0.028 
 H15 #31    C1 #2       3.644   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H15 #31    C2_ #14     2.611    0.723    1.187   -0.464    0.000  3.633  0.027 
 H15 #31    O2_ #15     2.455    0.580    1.053   -0.473    0.000  3.280  0.036 
 H15 #31    C6_ #22     3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H15 #31    H13 #25     2.958   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H16 #32    C1 #2       3.603   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H16 #32    C6 #11      3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H16 #32    C2_ #14     3.328   -0.015    0.083   -0.097    0.000  3.633  0.027 
 H16 #32    C6_ #22     2.577    0.770    1.256   -0.486    0.000  3.599  0.028 
 H16 #32    H13 #25     2.678   -0.006    0.078   -0.085    0.000  2.970  0.022 
 H34 #33    C2_ #14     2.552    0.935    1.472   -0.537    0.000  3.633  0.027 
 H34 #33    O2_ #15     2.406    0.745    1.281   -0.536    0.000  3.280  0.036 
 H34 #33    C4_ #18     3.337   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H35 #34    C2_ #14     2.917    0.153    0.381   -0.228    0.000  3.633  0.027 
 H35 #34    O2_ #15     3.054   -0.026    0.089   -0.115    0.000  3.280  0.036 
 H35 #34    C4_ #18     2.846    0.230    0.498   -0.267    0.000  3.633  0.027 
 H35 #34    O4_ #19     2.972   -0.014    0.124   -0.137    0.000  3.280  0.036 
 H36 #35    C2_ #14     3.299   -0.011    0.092   -0.103    0.000  3.633  0.027 
 H36 #35    C4_ #18     2.588    0.802    1.293   -0.492    0.000  3.633  0.027 
 H36 #35    O4_ #19     2.418    0.702    1.222   -0.520    0.000  3.280  0.036 
 H6_ #36    N1 #1       3.491   -0.029    0.038   -0.068    0.000  3.563  0.030 
 H6_ #36    C5 #9       2.633    0.599    1.023   -0.424    0.000  3.599  0.028 
 H6_ #36    F5 #10      2.826   -0.035    0.079   -0.113    0.000  2.981  0.040 
 H6_ #36    C1_ #13     2.605    0.680    1.133   -0.454    0.000  3.599  0.028 
 H6_ #36    C2_ #14     3.354   -0.018    0.075   -0.092    0.000  3.633  0.027 
 H6_ #36    N3_ #16     3.819   -0.026    0.012   -0.038    0.000  3.563  0.030 
 H6_ #36    C4_ #18     3.495   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H6_ #36    F5_ #21     2.538    0.059    0.287   -0.228    0.000  2.981  0.040 
 H6_ #36    H6 #29      2.429    0.085    0.244   -0.159    0.000  2.970  0.022 
 H6_ #36    H14 #30     2.871   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H6_ #36    H16 #32     2.404    0.104    0.274   -0.170    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CONFAM
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    C1 #2         3    C2 #3         1    O1 #4         6
 N1 #5        10    H1 #6         5    H2 #7         5    H3 #8         5
 H4 #9        28    H5 #10       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    C1 #2       C=SN   C2 #3       CR     O1 #4       OC=S
 N1 #5       NC=S   H1 #6       HC     H2 #7       HC     H3 #8       HC  
 H4 #9       HNCS   H5 #10      HNCS
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    C1 #2      0.590    C2 #3      0.280    O1 #4     -0.430
 N1 #5     -0.800    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.370    H5 #10     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 N1 #5      0.000    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -44.68386
 
 Bond Stretching          0.34810
 Angle Bending            6.36138
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.21806
 Bond Torsion
     Rotatable Bonds      0.83807
     Ring Bonds           0.00000
     Total Torsion        0.83807
 Nonbonded
     vdW Repulsion       10.51414
     vdW Attraction      -4.68867
     Net vdW              5.82546
 Electrostatic          -57.83881
 
     RMS gradient =  1.69E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         16    3     0      1.654    1.665   -0.011     0.045     4.735
 C1 #2      O1 #4          3    6     0      1.352    1.355   -0.003     0.005     5.801
 C1 #2      N1 #5          3   10     0      1.353    1.369   -0.016     0.116     5.829
 C2 #3      O1 #4          1    6     0      1.439    1.418    0.021     0.159     5.047
 C2 #3      H1 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      H2 #7          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      H3 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 N1 #5      H4 #9         10   28     0      1.010    1.015   -0.005     0.012     6.663
 N1 #5      H5 #10        10   28     0      1.010    1.015   -0.005     0.010     6.663

      TOTAL BOND STRAIN ENERGY =     0.3481


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C1 #2      O1    16    3    6    0     126.203    116.317      9.886      2.531      1.269
 S1   C1 #2      N1    16    3   10    0     122.831    123.150     -0.319      0.002      1.005
 O1   C1 #2      N1     6    3   10    0     110.966    112.187     -1.221      0.046      1.405
 O1   C2 #3      H1     6    1    5    0     110.564    108.577      1.987      0.067      0.781
 O1   C2 #3      H2     6    1    5    0     110.560    108.577      1.983      0.066      0.781
 O1   C2 #3      H3     6    1    5    0     107.531    108.577     -1.046      0.019      0.781
 H1   C2 #3      H2     5    1    5    0     111.641    108.836      2.805      0.087      0.516
 H1   C2 #3      H3     5    1    5    0     108.197    108.836     -0.639      0.005      0.516
 H2   C2 #3      H3     5    1    5    0     108.201    108.836     -0.635      0.005      0.516
 C1   O1 #4      C2     3    6    1    0     121.624    108.055     13.569      3.373      0.923
 C1   N1 #5      H4     3   10   28    0     119.862    120.277     -0.415      0.002      0.575
 C1   N1 #5      H5     3   10   28    0     120.377    120.277      0.100      0.000      0.575
 H4   N1 #5      H5    28   10   28    0     119.761    115.630      4.131      0.158      0.435

     TOTAL ANGLE STRAIN ENERGY =     6.3614


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C1 #2      O1    16    3    6    0     126.203      9.886     -0.011     -0.141      0.500
 O1   C1 #2      S1     6    3   16    0     126.203      9.886     -0.003     -0.026      0.300
 S1   C1 #2      N1    16    3   10    0     122.831     -0.319     -0.011      0.005      0.500
 N1   C1 #2      S1    10    3   16    0     122.831     -0.319     -0.016      0.004      0.300
 O1   C1 #2      N1     6    3   10    0     110.966     -1.221     -0.003      0.003      0.300
 N1   C1 #2      O1    10    3    6    0     110.966     -1.221     -0.016      0.015      0.300
 O1   C2 #3      H1     6    1    5    0     110.564      1.987      0.021      0.046      0.436
 H1   C2 #3      O1     5    1    6    0     110.564      1.987      0.001      0.000      0.013
 O1   C2 #3      H2     6    1    5    0     110.560      1.983      0.021      0.046      0.436
 H2   C2 #3      O1     5    1    6    0     110.560      1.983      0.001      0.000      0.013
 O1   C2 #3      H3     6    1    5    0     107.531     -1.046      0.021     -0.024      0.436
 H3   C2 #3      O1     5    1    6    0     107.531     -1.046      0.001      0.000      0.013
 H1   C2 #3      H2     5    1    5    0     111.641      2.805      0.001      0.001      0.115
 H2   C2 #3      H1     5    1    5    0     111.641      2.805      0.001      0.001      0.115
 H1   C2 #3      H3     5    1    5    0     108.197     -0.639      0.001      0.000      0.115
 H3   C2 #3      H1     5    1    5    0     108.197     -0.639      0.001      0.000      0.115
 H2   C2 #3      H3     5    1    5    0     108.201     -0.635      0.001      0.000      0.115
 H3   C2 #3      H2     5    1    5    0     108.201     -0.635      0.001      0.000      0.115
 C1   O1 #4      C2     3    6    1    0     121.624     13.569     -0.003     -0.030      0.252
 C2   O1 #4      C1     1    6    3    0     121.624     13.569      0.021     -0.111     -0.153
 C1   N1 #5      H4     3   10   28    0     119.862     -0.415     -0.016      0.002      0.137
 H4   N1 #5      C1    28   10    3    0     119.862     -0.415     -0.005      0.000      0.066
 C1   N1 #5      H5     3   10   28    0     120.377      0.100     -0.016     -0.001      0.137
 H5   N1 #5      C1    28   10    3    0     120.377      0.100     -0.005      0.000      0.066
 H4   N1 #5      H5    28   10   28    0     119.761      4.131     -0.005     -0.004      0.081
 H5   N1 #5      H4    28   10   28    0     119.761      4.131     -0.005     -0.004      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2181


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   O1   N1 #5         16  3  6 10         0.000       0.000      0.130
 S1   C1   N1   O1 #4         16  3 10  6         0.000       0.000      0.130
 O1   C1   N1   S1 #1          6  3 10 16         0.000       0.000      0.130
 C1   N1   H4   H5 #10         3 10 28 28         0.000       0.000     -0.019
 C1   N1   H5   H4 #9          3 10 28 28         0.000       0.000     -0.019
 H4   N1   H5   C1 #2         28 10 28  3         0.000       0.000     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      O1 #4      C2       16   3   6   1     0       0.001     0.000   0.000   5.500   0.000
 S1   C1 #2      N1 #5      H4       16   3  10  28     0    -179.997     0.000   0.000   6.000   0.000
 S1   C1 #2      N1 #5      H5       16   3  10  28     0      -0.001     0.000   0.000   6.000   0.000
 C1   O1 #4      C2 #3      H1        3   6   1   5     0      62.074     0.419   0.572   0.000  -0.304
 C1   O1 #4      C2 #3      H2        3   6   1   5     0     -62.078     0.419   0.572   0.000  -0.304
 C1   O1 #4      C2 #3      H3        3   6   1   5     0     179.997     0.000   0.572   0.000  -0.304
 C2   O1 #4      C1 #2      N1        1   6   3  10     0    -179.999     0.000   0.000   5.500   0.000
 O1   C1 #2      N1 #5      H4        6   3  10  28     0       0.004     0.000   0.000   6.000   0.000
 O1   C1 #2      N1 #5      H5        6   3  10  28     0     180.000     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.8381


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -51.175     5.825    10.514    -4.689   -57.839     0.838

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #3      S1 #1       3.085    3.831    6.078   -2.247   -8.453  4.372  0.118 
 N1 #5      C2 #3       3.592   -0.040    0.205   -0.245  -15.318  3.914  0.070 
 H1 #6      S1 #1       3.051    0.782    1.346   -0.563    0.000  4.159  0.038 
 H1 #6      C1 #2       2.772    0.340    0.657   -0.317    0.000  3.633  0.027 
 H2 #7      S1 #1       3.051    0.782    1.346   -0.564    0.000  4.159  0.038 
 H2 #7      C1 #2       2.772    0.340    0.657   -0.317    0.000  3.633  0.027 
 H3 #8      S1 #1       4.161   -0.038    0.038   -0.076    0.000  4.159  0.038 
 H3 #8      C1 #2       3.309   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H4 #9      O1 #4       2.371   -0.018    0.032   -0.049  -16.369  2.469  0.019 
 H5 #10     S1 #1       2.808   -0.026    0.044   -0.070  -12.251  2.912  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CONLIA

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        34    N2 #2        34    C1 #3         1    C2 #4         1
 C3 #5         1    C5 #6         1    C6 #7         1    C7 #8         1
 C8 #9         1    H1 #10        5    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H9 #16        5
 H10 #17       5    H11 #18       5    H12 #19       5    H13 #20       5
 H14 #21       5    H15 #22       5    H16 #23       5    H17 #24       5
 H18 #25       5    H19 #26       5    H20 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR+    N2 #2       NR+    C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C5 #6       CR     C6 #7       CR     C7 #8       CR  
 C8 #9       CR     H1 #10      HC     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H9 #16      HC  
 H10 #17     HC     H11 #18     HC     H12 #19     HC     H13 #20     HC  
 H14 #21     HC     H15 #22     HC     H16 #23     HC     H17 #24     HC  
 H18 #25     HC     H19 #26     HC     H20 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -1.012    N2 #2     -1.012    C1 #3      0.503    C2 #4      0.503
 C3 #5      1.006    C5 #6      0.503    C6 #7      0.503    C7 #8      0.503
 C8 #9      0.503    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H16 #23    0.000    H17 #24    0.000
 H18 #25    0.000    H19 #26    0.000    H20 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    N2 #2      1.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H16 #23    0.000    H17 #24    0.000
 H18 #25    0.000    H19 #26    0.000    H20 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     40.26758
 
 Bond Stretching          4.17165
 Angle Bending            6.35121
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.13486
 Bond Torsion
     Rotatable Bonds      0.01097
     Ring Bonds           5.19706
     Total Torsion        5.20804
 Nonbonded
     vdW Repulsion       46.57433
     vdW Attraction     -26.52132
     Net vdW             20.05301
 Electrostatic            4.34881
 
     RMS gradient =  1.16E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3         34    1     0      1.529    1.480    0.049     0.602     3.844
 N1 #1      C3 #5         34    1     0      1.504    1.480    0.024     0.151     3.844
 N1 #1      C5 #6         34    1     0      1.530    1.480    0.050     0.629     3.844
 N1 #1      C6 #7         34    1     0      1.527    1.480    0.047     0.555     3.844
 N2 #2      C2 #4         34    1     0      1.534    1.480    0.054     0.732     3.844
 N2 #2      C3 #5         34    1     0      1.509    1.480    0.029     0.220     3.844
 N2 #2      C7 #8         34    1     0      1.532    1.480    0.052     0.670     3.844
 N2 #2      C8 #9         34    1     0      1.526    1.480    0.046     0.540     3.844
 C1 #3      C2 #4          1    1     0      1.522    1.508    0.014     0.057     4.258
 C1 #3      H1 #10         1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #3      H2 #11         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H3 #12         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #4      H4 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      H5 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #5      H6 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #6      H9 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #6      H10 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #6      H11 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #7      H12 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #7      H13 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #7      H14 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #8      H15 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #8      H16 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #8      H17 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #9      H18 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #9      H19 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #9      H20 #27        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.1717


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3     1   34    1    0     105.682    112.251     -6.569      0.853      0.862
 C1   N1 #1      C5     1   34    1    0     110.938    112.251     -1.313      0.033      0.862
 C1   N1 #1      C6     1   34    1    0     110.624    112.251     -1.627      0.051      0.862
 C3   N1 #1      C5     1   34    1    0     110.782    112.251     -1.469      0.041      0.862
 C3   N1 #1      C6     1   34    1    0     111.094    112.251     -1.157      0.025      0.862
 C5   N1 #1      C6     1   34    1    0     107.756    112.251     -4.495      0.394      0.862
 C2   N2 #2      C3     1   34    1    0     106.741    112.251     -5.510      0.596      0.862
 C2   N2 #2      C7     1   34    1    0     110.293    112.251     -1.958      0.073      0.862
 C2   N2 #2      C8     1   34    1    0     110.666    112.251     -1.585      0.048      0.862
 C3   N2 #2      C7     1   34    1    0     110.267    112.251     -1.984      0.075      0.862
 C3   N2 #2      C8     1   34    1    0     111.114    112.251     -1.137      0.025      0.862
 C7   N2 #2      C8     1   34    1    0     107.782    112.251     -4.469      0.389      0.862
 N1   C1 #3      C2    34    1    1    0     104.091    106.493     -2.402      0.152      1.179
 N1   C1 #3      H1    34    1    5    0     107.829    106.224      1.605      0.049      0.872
 N1   C1 #3      H2    34    1    5    0     109.935    106.224      3.711      0.256      0.872
 C2   C1 #3      H1     1    1    5    0     110.645    110.549      0.096      0.000      0.636
 C2   C1 #3      H2     1    1    5    0     114.020    110.549      3.471      0.164      0.636
 H1   C1 #3      H2     5    1    5    0     110.010    108.836      1.174      0.015      0.516
 N2   C2 #4      C1    34    1    1    0     104.338    106.493     -2.155      0.122      1.179
 N2   C2 #4      H3    34    1    5    0     107.964    106.224      1.740      0.057      0.872
 N2   C2 #4      H4    34    1    5    0     110.023    106.224      3.799      0.269      0.872
 C1   C2 #4      H3     1    1    5    0     110.810    110.549      0.261      0.001      0.636
 C1   C2 #4      H4     1    1    5    0     113.784    110.549      3.235      0.143      0.636
 H3   C2 #4      H4     5    1    5    0     109.665    108.836      0.829      0.008      0.516
 N1   C3 #5      N2    34    1   34    0     107.527    109.167     -1.640      0.073      1.216
 N1   C3 #5      H5    34    1    5    0     109.478    106.224      3.254      0.198      0.872
 N1   C3 #5      H6    34    1    5    0     109.951    106.224      3.727      0.259      0.872
 N2   C3 #5      H5    34    1    5    0     109.266    106.224      3.042      0.173      0.872
 N2   C3 #5      H6    34    1    5    0     110.539    106.224      4.315      0.345      0.872
 H5   C3 #5      H6     5    1    5    0     110.035    108.836      1.199      0.016      0.516
 N1   C5 #6      H9    34    1    5    0     108.332    106.224      2.108      0.084      0.872
 N1   C5 #6      H10   34    1    5    0     108.358    106.224      2.134      0.086      0.872
 N1   C5 #6      H11   34    1    5    0     108.703    106.224      2.479      0.115      0.872
 H9   C5 #6      H10    5    1    5    0     110.505    108.836      1.669      0.031      0.516
 H9   C5 #6      H11    5    1    5    0     110.464    108.836      1.628      0.030      0.516
 H10  C5 #6      H11    5    1    5    0     110.408    108.836      1.572      0.028      0.516
 N1   C6 #7      H12   34    1    5    0     108.286    106.224      2.062      0.080      0.872
 N1   C6 #7      H13   34    1    5    0     108.223    106.224      1.999      0.075      0.872
 N1   C6 #7      H14   34    1    5    0     108.586    106.224      2.362      0.105      0.872
 H12  C6 #7      H13    5    1    5    0     110.909    108.836      2.073      0.048      0.516
 H12  C6 #7      H14    5    1    5    0     110.405    108.836      1.569      0.028      0.516
 H13  C6 #7      H14    5    1    5    0     110.350    108.836      1.514      0.026      0.516
 N2   C7 #8      H15   34    1    5    0     108.390    106.224      2.166      0.088      0.872
 N2   C7 #8      H16   34    1    5    0     108.344    106.224      2.120      0.085      0.872
 N2   C7 #8      H17   34    1    5    0     108.335    106.224      2.111      0.084      0.872
 H15  C7 #8      H16    5    1    5    0     110.471    108.836      1.635      0.030      0.516
 H15  C7 #8      H17    5    1    5    0     110.655    108.836      1.819      0.037      0.516
 H16  C7 #8      H17    5    1    5    0     110.562    108.836      1.726      0.033      0.516
 N2   C8 #9      H18   34    1    5    0     108.445    106.224      2.221      0.093      0.872
 N2   C8 #9      H19   34    1    5    0     108.352    106.224      2.128      0.085      0.872
 N2   C8 #9      H20   34    1    5    0     108.257    106.224      2.033      0.078      0.872
 H18  C8 #9      H19    5    1    5    0     110.414    108.836      1.578      0.028      0.516
 H18  C8 #9      H20    5    1    5    0     110.452    108.836      1.616      0.029      0.516
 H19  C8 #9      H20    5    1    5    0     110.837    108.836      2.001      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.3512


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3     1   34    1    0     105.682     -6.569      0.049     -0.163      0.202
 C3   N1 #1      C1     1   34    1    0     105.682     -6.569      0.024     -0.080      0.202
 C1   N1 #1      C5     1   34    1    0     110.938     -1.313      0.049     -0.033      0.202
 C5   N1 #1      C1     1   34    1    0     110.938     -1.313      0.050     -0.033      0.202
 C1   N1 #1      C6     1   34    1    0     110.624     -1.627      0.049     -0.040      0.202
 C6   N1 #1      C1     1   34    1    0     110.624     -1.627      0.047     -0.039      0.202
 C3   N1 #1      C5     1   34    1    0     110.782     -1.469      0.024     -0.018      0.202
 C5   N1 #1      C3     1   34    1    0     110.782     -1.469      0.050     -0.037      0.202
 C3   N1 #1      C6     1   34    1    0     111.094     -1.157      0.024     -0.014      0.202
 C6   N1 #1      C3     1   34    1    0     111.094     -1.157      0.047     -0.028      0.202
 C5   N1 #1      C6     1   34    1    0     107.756     -4.495      0.050     -0.114      0.202
 C6   N1 #1      C5     1   34    1    0     107.756     -4.495      0.047     -0.107      0.202
 C2   N2 #2      C3     1   34    1    0     106.741     -5.510      0.054     -0.152      0.202
 C3   N2 #2      C2     1   34    1    0     106.741     -5.510      0.029     -0.081      0.202
 C2   N2 #2      C7     1   34    1    0     110.293     -1.958      0.054     -0.054      0.202
 C7   N2 #2      C2     1   34    1    0     110.293     -1.958      0.052     -0.051      0.202
 C2   N2 #2      C8     1   34    1    0     110.666     -1.585      0.054     -0.044      0.202
 C8   N2 #2      C2     1   34    1    0     110.666     -1.585      0.046     -0.037      0.202
 C3   N2 #2      C7     1   34    1    0     110.267     -1.984      0.029     -0.029      0.202
 C7   N2 #2      C3     1   34    1    0     110.267     -1.984      0.052     -0.052      0.202
 C3   N2 #2      C8     1   34    1    0     111.114     -1.137      0.029     -0.017      0.202
 C8   N2 #2      C3     1   34    1    0     111.114     -1.137      0.046     -0.027      0.202
 C7   N2 #2      C8     1   34    1    0     107.782     -4.469      0.052     -0.117      0.202
 C8   N2 #2      C7     1   34    1    0     107.782     -4.469      0.046     -0.105      0.202
 N1   C1 #3      C2    34    1    1    0     104.091     -2.402      0.049     -0.129      0.436
 C2   C1 #3      N1     1    1   34    0     104.091     -2.402      0.014     -0.020      0.236
 N1   C1 #3      H1    34    1    5    0     107.829      1.605      0.049      0.067      0.342
 H1   C1 #3      N1     5    1   34    0     107.829      1.605      0.003      0.000     -0.003
 N1   C1 #3      H2    34    1    5    0     109.935      3.711      0.049      0.156      0.342
 H2   C1 #3      N1     5    1   34    0     109.935      3.711      0.001      0.000     -0.003
 C2   C1 #3      H1     1    1    5    0     110.645      0.096      0.014      0.001      0.227
 H1   C1 #3      C2     5    1    1    0     110.645      0.096      0.003      0.000      0.070
 C2   C1 #3      H2     1    1    5    0     114.020      3.471      0.014      0.027      0.227
 H2   C1 #3      C2     5    1    1    0     114.020      3.471      0.001      0.001      0.070
 H1   C1 #3      H2     5    1    5    0     110.010      1.174      0.003      0.001      0.115
 H2   C1 #3      H1     5    1    5    0     110.010      1.174      0.001      0.000      0.115
 N2   C2 #4      C1    34    1    1    0     104.338     -2.155      0.054     -0.128      0.436
 C1   C2 #4      N2     1    1   34    0     104.338     -2.155      0.014     -0.018      0.236
 N2   C2 #4      H3    34    1    5    0     107.964      1.740      0.054      0.081      0.342
 H3   C2 #4      N2     5    1   34    0     107.964      1.740      0.002      0.000     -0.003
 N2   C2 #4      H4    34    1    5    0     110.023      3.799      0.054      0.177      0.342
 H4   C2 #4      N2     5    1   34    0     110.023      3.799      0.001      0.000     -0.003
 C1   C2 #4      H3     1    1    5    0     110.810      0.261      0.014      0.002      0.227
 H3   C2 #4      C1     5    1    1    0     110.810      0.261      0.002      0.000      0.070
 C1   C2 #4      H4     1    1    5    0     113.784      3.235      0.014      0.026      0.227
 H4   C2 #4      C1     5    1    1    0     113.784      3.235      0.001      0.001      0.070
 H3   C2 #4      H4     5    1    5    0     109.665      0.829      0.002      0.001      0.115
 H4   C2 #4      H3     5    1    5    0     109.665      0.829      0.001      0.000      0.115
 N1   C3 #5      N2    34    1   34    0     107.527     -1.640      0.024     -0.030      0.300
 N2   C3 #5      N1    34    1   34    0     107.527     -1.640      0.029     -0.036      0.300
 N1   C3 #5      H5    34    1    5    0     109.478      3.254      0.024      0.067      0.342
 H5   C3 #5      N1     5    1   34    0     109.478      3.254      0.003      0.000     -0.003
 N1   C3 #5      H6    34    1    5    0     109.951      3.727      0.024      0.077      0.342
 H6   C3 #5      N1     5    1   34    0     109.951      3.727      0.003      0.000     -0.003
 N2   C3 #5      H5    34    1    5    0     109.266      3.042      0.029      0.076      0.342
 H5   C3 #5      N2     5    1   34    0     109.266      3.042      0.003      0.000     -0.003
 N2   C3 #5      H6    34    1    5    0     110.539      4.315      0.029      0.108      0.342
 H6   C3 #5      N2     5    1   34    0     110.539      4.315      0.003      0.000     -0.003
 H5   C3 #5      H6     5    1    5    0     110.035      1.199      0.003      0.001      0.115
 H6   C3 #5      H5     5    1    5    0     110.035      1.199      0.003      0.001      0.115
 N1   C5 #6      H9    34    1    5    0     108.332      2.108      0.050      0.091      0.342
 H9   C5 #6      N1     5    1   34    0     108.332      2.108      0.001      0.000     -0.003
 N1   C5 #6      H10   34    1    5    0     108.358      2.134      0.050      0.092      0.342
 H10  C5 #6      N1     5    1   34    0     108.358      2.134      0.001      0.000     -0.003
 N1   C5 #6      H11   34    1    5    0     108.703      2.479      0.050      0.107      0.342
 H11  C5 #6      N1     5    1   34    0     108.703      2.479      0.000      0.000     -0.003
 H9   C5 #6      H10    5    1    5    0     110.505      1.669      0.001      0.000      0.115
 H10  C5 #6      H9     5    1    5    0     110.505      1.669      0.001      0.001      0.115
 H9   C5 #6      H11    5    1    5    0     110.464      1.628      0.001      0.000      0.115
 H11  C5 #6      H9     5    1    5    0     110.464      1.628      0.000      0.000      0.115
 H10  C5 #6      H11    5    1    5    0     110.408      1.572      0.001      0.001      0.115
 H11  C5 #6      H10    5    1    5    0     110.408      1.572      0.000      0.000      0.115
 N1   C6 #7      H12   34    1    5    0     108.286      2.062      0.047      0.083      0.342
 H12  C6 #7      N1     5    1   34    0     108.286      2.062      0.001      0.000     -0.003
 N1   C6 #7      H13   34    1    5    0     108.223      1.999      0.047      0.081      0.342
 H13  C6 #7      N1     5    1   34    0     108.223      1.999      0.001      0.000     -0.003
 N1   C6 #7      H14   34    1    5    0     108.586      2.362      0.047      0.095      0.342
 H14  C6 #7      N1     5    1   34    0     108.586      2.362      0.001      0.000     -0.003
 H12  C6 #7      H13    5    1    5    0     110.909      2.073      0.001      0.001      0.115
 H13  C6 #7      H12    5    1    5    0     110.909      2.073      0.001      0.001      0.115
 H12  C6 #7      H14    5    1    5    0     110.405      1.569      0.001      0.000      0.115
 H14  C6 #7      H12    5    1    5    0     110.405      1.569      0.001      0.001      0.115
 H13  C6 #7      H14    5    1    5    0     110.350      1.514      0.001      0.000      0.115
 H14  C6 #7      H13    5    1    5    0     110.350      1.514      0.001      0.001      0.115
 N2   C7 #8      H15   34    1    5    0     108.390      2.166      0.052      0.096      0.342
 H15  C7 #8      N2     5    1   34    0     108.390      2.166      0.001      0.000     -0.003
 N2   C7 #8      H16   34    1    5    0     108.344      2.120      0.052      0.094      0.342
 H16  C7 #8      N2     5    1   34    0     108.344      2.120      0.001      0.000     -0.003
 N2   C7 #8      H17   34    1    5    0     108.335      2.111      0.052      0.094      0.342
 H17  C7 #8      N2     5    1   34    0     108.335      2.111      0.001      0.000     -0.003
 H15  C7 #8      H16    5    1    5    0     110.471      1.635      0.001      0.000      0.115
 H16  C7 #8      H15    5    1    5    0     110.471      1.635      0.001      0.000      0.115
 H15  C7 #8      H17    5    1    5    0     110.655      1.819      0.001      0.000      0.115
 H17  C7 #8      H15    5    1    5    0     110.655      1.819      0.001      0.001      0.115
 H16  C7 #8      H17    5    1    5    0     110.562      1.726      0.001      0.000      0.115
 H17  C7 #8      H16    5    1    5    0     110.562      1.726      0.001      0.001      0.115
 N2   C8 #9      H18   34    1    5    0     108.445      2.221      0.046      0.088      0.342
 H18  C8 #9      N2     5    1   34    0     108.445      2.221      0.001      0.000     -0.003
 N2   C8 #9      H19   34    1    5    0     108.352      2.128      0.046      0.085      0.342
 H19  C8 #9      N2     5    1   34    0     108.352      2.128      0.001      0.000     -0.003
 N2   C8 #9      H20   34    1    5    0     108.257      2.033      0.046      0.081      0.342
 H20  C8 #9      N2     5    1   34    0     108.257      2.033      0.001      0.000     -0.003
 H18  C8 #9      H19    5    1    5    0     110.414      1.578      0.001      0.000      0.115
 H19  C8 #9      H18    5    1    5    0     110.414      1.578      0.001      0.000      0.115
 H18  C8 #9      H20    5    1    5    0     110.452      1.616      0.001      0.000      0.115
 H20  C8 #9      H18    5    1    5    0     110.452      1.616      0.001      0.000      0.115
 H19  C8 #9      H20    5    1    5    0     110.837      2.001      0.001      0.001      0.115
 H20  C8 #9      H19    5    1    5    0     110.837      2.001      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1349


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      C2 #4      N2       34   1   1  34     5     -33.553     0.550   0.200  -0.800   1.500
 N1   C1 #3      C2 #4      H3       34   1   1   5     0      82.404    -0.044   0.692  -0.530   0.278
 N1   C1 #3      C2 #4      H4       34   1   1   5     0    -153.477     0.045   0.692  -0.530   0.278
 N1   C3 #5      N2 #2      C2       34   1  34   1     5      -3.298     0.197   0.000   0.000   0.198
 N1   C3 #5      N2 #2      C7       34   1  34   1     0     116.513     0.248   0.000   0.000   0.250
 N1   C3 #5      N2 #2      C8       34   1  34   1     0    -124.043     0.247   0.000   0.000   0.250
 N2   C2 #4      C1 #3      H1       34   1   1   5     0      82.036    -0.043   0.692  -0.530   0.278
 N2   C2 #4      C1 #3      H2       34   1   1   5     0    -153.336     0.045   0.692  -0.530   0.278
 N2   C3 #5      N1 #1      C1       34   1  34   1     5     -17.702     0.158   0.000   0.000   0.198
 N2   C3 #5      N1 #1      C5       34   1  34   1     0     102.533     0.201   0.000   0.000   0.250
 N2   C3 #5      N1 #1      C6       34   1  34   1     0    -137.731     0.200   0.000   0.000   0.250
 C1   N1 #1      C3 #5      H5        1  34   1   5     0     100.900     0.190   0.000   0.000   0.247
 C1   N1 #1      C3 #5      H6        1  34   1   5     0    -138.103     0.196   0.000   0.000   0.247
 C1   N1 #1      C5 #6      H9        1  34   1   5     0     -60.615     0.000   0.000   0.000   0.247
 C1   N1 #1      C5 #6      H10       1  34   1   5     0     179.468     0.000   0.000   0.000   0.247
 C1   N1 #1      C5 #6      H11       1  34   1   5     0      59.453     0.000   0.000   0.000   0.247
 C1   N1 #1      C6 #7      H12       1  34   1   5     0    -178.498     0.000   0.000   0.000   0.247
 C1   N1 #1      C6 #7      H13       1  34   1   5     0      61.204     0.000   0.000   0.000   0.247
 C1   N1 #1      C6 #7      H14       1  34   1   5     0     -58.596     0.000   0.000   0.000   0.247
 C1   C2 #4      N2 #2      C3        1   1  34   1     5      23.009     0.134   0.000   0.000   0.198
 C1   C2 #4      N2 #2      C7        1   1  34   1     0     -96.785     0.168   0.000   0.000   0.250
 C1   C2 #4      N2 #2      C8        1   1  34   1     0     144.040     0.163   0.000   0.000   0.250
 C2   N2 #2      C3 #5      H5        1  34   1   5     0    -122.037     0.246   0.000   0.000   0.247
 C2   N2 #2      C3 #5      H6        1  34   1   5     0     116.731     0.245   0.000   0.000   0.247
 C2   N2 #2      C7 #8      H15       1  34   1   5     0      58.013     0.001   0.000   0.000   0.247
 C2   N2 #2      C7 #8      H16       1  34   1   5     0     -61.889     0.001   0.000   0.000   0.247
 C2   N2 #2      C7 #8      H17       1  34   1   5     0     178.131     0.001   0.000   0.000   0.247
 C2   N2 #2      C8 #9      H18       1  34   1   5     0     -60.467     0.000   0.000   0.000   0.247
 C2   N2 #2      C8 #9      H19       1  34   1   5     0     179.664     0.000   0.000   0.000   0.247
 C2   N2 #2      C8 #9      H20       1  34   1   5     0      59.394     0.000   0.000   0.000   0.247
 C2   C1 #3      N1 #1      C3        1   1  34   1     5      31.923     0.089   0.000   0.000   0.198
 C2   C1 #3      N1 #1      C5        1   1  34   1     0     -88.209     0.113   0.000   0.000   0.250
 C2   C1 #3      N1 #1      C6        1   1  34   1     0     152.260     0.110   0.000   0.000   0.250
 C3   N1 #1      C1 #3      H1        1  34   1   5     0     -85.631     0.095   0.000   0.000   0.247
 C3   N1 #1      C1 #3      H2        1  34   1   5     0     154.435     0.095   0.000   0.000   0.247
 C3   N1 #1      C5 #6      H9        1  34   1   5     0    -177.664     0.001   0.000   0.000   0.247
 C3   N1 #1      C5 #6      H10       1  34   1   5     0      62.418     0.001   0.000   0.000   0.247
 C3   N1 #1      C5 #6      H11       1  34   1   5     0     -57.596     0.001   0.000   0.000   0.247
 C3   N1 #1      C6 #7      H12       1  34   1   5     0     -61.450     0.000   0.000   0.000   0.247
 C3   N1 #1      C6 #7      H13       1  34   1   5     0     178.251     0.001   0.000   0.000   0.247
 C3   N1 #1      C6 #7      H14       1  34   1   5     0      58.452     0.000   0.000   0.000   0.247
 C3   N2 #2      C2 #4      H3        1  34   1   5     0     -94.918     0.155   0.000   0.000   0.247
 C3   N2 #2      C2 #4      H4        1  34   1   5     0     145.433     0.153   0.000   0.000   0.247
 C3   N2 #2      C7 #8      H15       1  34   1   5     0     -59.627     0.000   0.000   0.000   0.247
 C3   N2 #2      C7 #8      H16       1  34   1   5     0    -179.529     0.000   0.000   0.000   0.247
 C3   N2 #2      C7 #8      H17       1  34   1   5     0      60.491     0.000   0.000   0.000   0.247
 C3   N2 #2      C8 #9      H18       1  34   1   5     0      57.936     0.001   0.000   0.000   0.247
 C3   N2 #2      C8 #9      H19       1  34   1   5     0     -61.934     0.001   0.000   0.000   0.247
 C3   N2 #2      C8 #9      H20       1  34   1   5     0     177.797     0.001   0.000   0.000   0.247
 C5   N1 #1      C1 #3      H1        1  34   1   5     0     154.237     0.096   0.000   0.000   0.247
 C5   N1 #1      C1 #3      H2        1  34   1   5     0      34.302     0.096   0.000   0.000   0.247
 C5   N1 #1      C3 #5      H5        1  34   1   5     0    -138.865     0.191   0.000   0.000   0.247
 C5   N1 #1      C3 #5      H6        1  34   1   5     0     -17.868     0.197   0.000   0.000   0.247
 C5   N1 #1      C6 #7      H12       1  34   1   5     0      60.073     0.000   0.000   0.000   0.247
 C5   N1 #1      C6 #7      H13       1  34   1   5     0     -60.226     0.000   0.000   0.000   0.247
 C5   N1 #1      C6 #7      H14       1  34   1   5     0     179.975     0.000   0.000   0.000   0.247
 C6   N1 #1      C1 #3      H1        1  34   1   5     0      34.706     0.093   0.000   0.000   0.247
 C6   N1 #1      C1 #3      H2        1  34   1   5     0     -85.228     0.093   0.000   0.000   0.247
 C6   N1 #1      C3 #5      H5        1  34   1   5     0     -19.129     0.190   0.000   0.000   0.247
 C6   N1 #1      C3 #5      H6        1  34   1   5     0     101.868     0.195   0.000   0.000   0.247
 C6   N1 #1      C5 #6      H9        1  34   1   5     0      60.619     0.000   0.000   0.000   0.247
 C6   N1 #1      C5 #6      H10       1  34   1   5     0     -59.299     0.000   0.000   0.000   0.247
 C6   N1 #1      C5 #6      H11       1  34   1   5     0    -179.314     0.000   0.000   0.000   0.247
 C7   N2 #2      C2 #4      H3        1  34   1   5     0     145.287     0.154   0.000   0.000   0.247
 C7   N2 #2      C2 #4      H4        1  34   1   5     0      25.638     0.151   0.000   0.000   0.247
 C7   N2 #2      C3 #5      H5        1  34   1   5     0      -2.226     0.246   0.000   0.000   0.247
 C7   N2 #2      C3 #5      H6        1  34   1   5     0    -123.458     0.245   0.000   0.000   0.247
 C7   N2 #2      C8 #9      H18       1  34   1   5     0     178.854     0.000   0.000   0.000   0.247
 C7   N2 #2      C8 #9      H19       1  34   1   5     0      58.985     0.000   0.000   0.000   0.247
 C7   N2 #2      C8 #9      H20       1  34   1   5     0     -61.285     0.000   0.000   0.000   0.247
 C8   N2 #2      C2 #4      H3        1  34   1   5     0      26.113     0.148   0.000   0.000   0.247
 C8   N2 #2      C2 #4      H4        1  34   1   5     0     -93.536     0.146   0.000   0.000   0.247
 C8   N2 #2      C3 #5      H5        1  34   1   5     0     117.219     0.246   0.000   0.000   0.247
 C8   N2 #2      C3 #5      H6        1  34   1   5     0      -4.014     0.244   0.000   0.000   0.247
 C8   N2 #2      C7 #8      H15       1  34   1   5     0     178.927     0.000   0.000   0.000   0.247
 C8   N2 #2      C7 #8      H16       1  34   1   5     0      59.024     0.000   0.000   0.000   0.247
 C8   N2 #2      C7 #8      H17       1  34   1   5     0     -60.956     0.000   0.000   0.000   0.247
 H1   C1 #3      C2 #4      H3        5   1   1   5     0    -162.007    -0.061   0.284  -1.386   0.314
 H1   C1 #3      C2 #4      H4        5   1   1   5     0     -37.888    -0.175   0.284  -1.386   0.314
 H2   C1 #3      C2 #4      H3        5   1   1   5     0     -37.379    -0.158   0.284  -1.386   0.314
 H2   C1 #3      C2 #4      H4        5   1   1   5     0      86.740    -1.101   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.2080


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.413    20.053    46.574   -26.521     4.349     0.011

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      N2 #2       3.357    0.081    0.461   -0.380  -37.215  3.914  0.070 
 C5 #6      C2 #4       3.174    0.353    0.903   -0.550   19.546  3.938  0.068 
 C6 #7      N2 #2       3.664   -0.054    0.161   -0.215  -34.136  3.914  0.070 
 C6 #7      C2 #4       3.728   -0.058    0.136   -0.194   16.680  3.938  0.068 
 C7 #8      N1 #1       3.489   -0.004    0.292   -0.295  -35.821  3.914  0.070 
 C7 #8      C1 #3       3.272    0.192    0.644   -0.452   18.970  3.938  0.068 
 C7 #8      C6 #7       4.328   -0.053    0.020   -0.073   19.189  3.938  0.068 
 C8 #9      N1 #1       3.561   -0.031    0.228   -0.259  -35.111  3.914  0.070 
 C8 #9      C1 #3       3.691   -0.054    0.153   -0.207   16.844  3.938  0.068 
 C8 #9      C5 #6       3.991   -0.067    0.057   -0.124   20.792  3.938  0.068 
 H1 #10     N2 #2       2.842    0.186    0.445   -0.258    0.000  3.563  0.030 
 H1 #10     C3 #5       2.848    0.200    0.456   -0.256    0.000  3.599  0.028 
 H1 #10     C5 #6       3.410   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H1 #10     C6 #7       2.540    0.908    1.442   -0.533    0.000  3.599  0.028 
 H1 #10     C7 #8       3.186    0.003    0.127   -0.124    0.000  3.599  0.028 
 H2 #11     N2 #2       3.372   -0.026    0.060   -0.085    0.000  3.563  0.030 
 H2 #11     C3 #5       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2 #11     C5 #6       2.582    0.753    1.233   -0.480    0.000  3.599  0.028 
 H2 #11     C6 #7       2.968    0.094    0.290   -0.197    0.000  3.599  0.028 
 H3 #12     N1 #1       2.839    0.189    0.449   -0.260    0.000  3.563  0.030 
 H3 #12     C3 #5       2.959    0.100    0.300   -0.201    0.000  3.599  0.028 
 H3 #12     C5 #6       3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H3 #12     C7 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H3 #12     C8 #9       2.503    1.064    1.650   -0.585    0.000  3.599  0.028 
 H3 #12     H1 #10      3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H3 #12     H2 #11      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H4 #13     N1 #1       3.363   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H4 #13     C3 #5       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H4 #13     C7 #8       2.532    0.939    1.482   -0.544    0.000  3.599  0.028 
 H4 #13     C8 #9       3.044    0.050    0.217   -0.167    0.000  3.599  0.028 
 H4 #13     H1 #10      2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H4 #13     H2 #11      2.773   -0.016    0.051   -0.068    0.000  2.970  0.022 
 H5 #14     C1 #3       3.003    0.072    0.253   -0.182    0.000  3.599  0.028 
 H5 #14     C2 #4       3.192    0.002    0.124   -0.123    0.000  3.599  0.028 
 H5 #14     C5 #6       3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H5 #14     C6 #7       2.483    1.156    1.772   -0.615    0.000  3.599  0.028 
 H5 #14     C7 #8       2.435    1.413    2.110   -0.697    0.000  3.599  0.028 
 H5 #14     C8 #9       3.210   -0.002    0.116   -0.118    0.000  3.599  0.028 
 H5 #14     H1 #10      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #15     C1 #3       3.277   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H6 #15     C2 #4       3.166    0.008    0.137   -0.129    0.000  3.599  0.028 
 H6 #15     C5 #6       2.483    1.160    1.777   -0.617    0.000  3.599  0.028 
 H6 #15     C6 #7       3.096    0.029    0.178   -0.149    0.000  3.599  0.028 
 H6 #15     C7 #8       3.259   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H6 #15     C8 #9       2.477    1.188    1.814   -0.626    0.000  3.599  0.028 
 H9 #16     C1 #3       2.743    0.353    0.679   -0.327    0.000  3.599  0.028 
 H9 #16     C2 #4       3.689   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H9 #16     C3 #5       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H9 #16     C6 #7       2.681    0.478    0.856   -0.378    0.000  3.599  0.028 
 H9 #16     H2 #11      2.381    0.123    0.304   -0.181    0.000  2.970  0.022 
 H10 #17    C1 #3       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H10 #17    C3 #5       2.739    0.359    0.688   -0.329    0.000  3.599  0.028 
 H10 #17    C6 #7       2.670    0.503    0.891   -0.388    0.000  3.599  0.028 
 H10 #17    H6 #15      2.374    0.130    0.314   -0.184    0.000  2.970  0.022 
 H11 #18    N2 #2       3.140    0.007    0.142   -0.135    0.000  3.563  0.030 
 H11 #18    C1 #3       2.738    0.360    0.690   -0.330    0.000  3.599  0.028 
 H11 #18    C2 #4       2.876    0.170    0.411   -0.241    0.000  3.599  0.028 
 H11 #18    C3 #5       2.705    0.425    0.781   -0.357    0.000  3.599  0.028 
 H11 #18    C6 #7       3.421   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H11 #18    C8 #9       3.423   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H11 #18    H2 #11      2.775   -0.016    0.051   -0.067    0.000  2.970  0.022 
 H11 #18    H3 #12      2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H11 #18    H6 #15      2.544    0.026    0.144   -0.118    0.000  2.970  0.022 
 H12 #19    C1 #3       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H12 #19    C3 #5       2.733    0.370    0.704   -0.334    0.000  3.599  0.028 
 H12 #19    C5 #6       2.674    0.492    0.876   -0.384    0.000  3.599  0.028 
 H12 #19    H5 #14      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H12 #19    H6 #15      2.988   -0.022    0.020   -0.041    0.000  2.970  0.022 
 H12 #19    H9 #16      3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H12 #19    H10 #17     2.407    0.102    0.270   -0.169    0.000  2.970  0.022 
 H13 #20    C1 #3       2.737    0.363    0.693   -0.331    0.000  3.599  0.028 
 H13 #20    C3 #5       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H13 #20    C5 #6       2.675    0.492    0.875   -0.383    0.000  3.599  0.028 
 H13 #20    H1 #10      2.761   -0.015    0.054   -0.069    0.000  2.970  0.022 
 H13 #20    H2 #11      2.788   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H13 #20    H9 #16      2.419    0.092    0.256   -0.164    0.000  2.970  0.022 
 H13 #20    H10 #17     3.003   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H14 #21    N2 #2       3.687   -0.028    0.019   -0.048    0.000  3.563  0.030 
 H14 #21    C1 #3       2.721    0.392    0.736   -0.343    0.000  3.599  0.028 
 H14 #21    C2 #4       3.852   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H14 #21    C3 #5       2.714    0.407    0.757   -0.350    0.000  3.599  0.028 
 H14 #21    C5 #6       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H14 #21    H1 #10      2.312    0.199    0.417   -0.219    0.000  2.970  0.022 
 H14 #21    H5 #14      2.322    0.187    0.400   -0.213    0.000  2.970  0.022 
 H15 #22    N1 #1       3.364   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H15 #22    C1 #3       3.008    0.069    0.250   -0.180    0.000  3.599  0.028 
 H15 #22    C2 #4       2.715    0.405    0.754   -0.349    0.000  3.599  0.028 
 H15 #22    C3 #5       2.712    0.411    0.762   -0.351    0.000  3.599  0.028 
 H15 #22    C6 #7       3.890   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H15 #22    C8 #9       3.420   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H15 #22    H1 #10      2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H15 #22    H4 #13      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H15 #22    H5 #14      2.412    0.098    0.265   -0.167    0.000  2.970  0.022 
 H16 #23    C1 #3       3.809   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H16 #23    C2 #4       2.746    0.347    0.670   -0.324    0.000  3.599  0.028 
 H16 #23    C3 #5       3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H16 #23    C8 #9       2.669    0.506    0.895   -0.389    0.000  3.599  0.028 
 H16 #23    H4 #13      2.375    0.129    0.313   -0.184    0.000  2.970  0.022 
 H17 #24    C2 #4       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H17 #24    C3 #5       2.718    0.399    0.744   -0.346    0.000  3.599  0.028 
 H17 #24    C8 #9       2.685    0.468    0.842   -0.374    0.000  3.599  0.028 
 H17 #24    H5 #14      2.393    0.113    0.289   -0.175    0.000  2.970  0.022 
 H18 #25    N1 #1       3.486   -0.029    0.039   -0.069    0.000  3.563  0.030 
 H18 #25    C1 #3       3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H18 #25    C2 #4       2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H18 #25    C3 #5       2.710    0.414    0.767   -0.352    0.000  3.599  0.028 
 H18 #25    C5 #6       3.477   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H18 #25    C7 #8       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H18 #25    H3 #12      2.326    0.181    0.392   -0.210    0.000  2.970  0.022 
 H18 #25    H6 #15      2.392    0.114    0.290   -0.176    0.000  2.970  0.022 
 H18 #25    H11 #18     2.712   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H19 #26    C2 #4       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H19 #26    C3 #5       2.741    0.355    0.683   -0.328    0.000  3.599  0.028 
 H19 #26    C7 #8       2.667    0.510    0.900   -0.390    0.000  3.599  0.028 
 H19 #26    H6 #15      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H19 #26    H16 #23     2.986   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H19 #26    H17 #24     2.415    0.096    0.261   -0.165    0.000  2.970  0.022 
 H20 #27    C2 #4       2.726    0.383    0.722   -0.339    0.000  3.599  0.028 
 H20 #27    C3 #5       3.436   -0.026    0.051   -0.076    0.000  3.599  0.028 
 H20 #27    C7 #8       2.685    0.467    0.841   -0.374    0.000  3.599  0.028 
 H20 #27    H3 #12      2.642    0.000    0.092   -0.093    0.000  2.970  0.022 
 H20 #27    H4 #13      2.883   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H20 #27    H16 #23     2.417    0.094    0.259   -0.165    0.000  2.970  0.022 
 H20 #27    H17 #24     3.039   -0.021    0.016   -0.037    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CORDOC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    CL1 #2       12    C1 #3         1    C2 #4         1
 C3 #5         3    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    O1 #12       32
 O2 #13       32    O3 #14        7    H11 #15       5    H12 #16       5
 H13 #17       5    H21 #18       5    H51 #19       5    H61 #20       5
 H71 #21       5    H81 #22       5    H91 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    CL1 #2      CL     C1 #3       CR     C2 #4       CR  
 C3 #5       C=OR   C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     O1 #12      O2S 
 O2 #13      O2S    O3 #14      O=CR   H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H21 #18     HC     H51 #19     HC     H61 #20     HC  
 H71 #21     HC     H81 #22     HC     H91 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    CL1 #2    -0.290    C1 #3      0.105    C2 #4      0.456
 C3 #5      0.423    C4 #6      0.086    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    O1 #12    -0.650
 O2 #13    -0.650    O3 #14    -0.570    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H51 #19    0.150    H61 #20    0.150
 H71 #21    0.150    H81 #22    0.150    H91 #23    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    CL1 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    O1 #12     0.000
 O2 #13     0.000    O3 #14     0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H51 #19    0.000    H61 #20    0.000
 H71 #21    0.000    H81 #22    0.000    H91 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     57.69573
 
 Bond Stretching          1.99817
 Angle Bending            4.84523
 Out-of-Plane Bending     0.03195
 Stretch-Bend             0.73867
 Bond Torsion
     Rotatable Bonds      6.01268
     Ring Bonds           0.02143
     Total Torsion        6.03411
 Nonbonded
     vdW Repulsion       47.54859
     vdW Attraction     -26.25878
     Net vdW             21.28981
 Electrostatic           22.75778
 
     RMS gradient =  1.32E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         18    1     0      1.780    1.772    0.008     0.015     3.258
 S1 #1      C2 #4         18    1     0      1.790    1.772    0.018     0.072     3.258
 S1 #1      O1 #12        18   32     0      1.454    1.450    0.004     0.014    10.748
 S1 #1      O2 #13        18   32     0      1.451    1.450    0.001     0.000    10.748
 CL1 #2     C2 #4         12    1     0      1.787    1.773    0.014     0.039     2.974
 C1 #3      H11 #15        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C1 #3      H12 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #3      H13 #17        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C2 #4      C3 #5          1    3     0      1.514    1.492    0.022     0.142     4.190
 C2 #4      H21 #18        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C3 #5      C4 #6          3   37     1      1.492    1.457    0.035     0.360     4.488
 C3 #5      O3 #14         3    7     0      1.232    1.222    0.010     0.099    12.950
 C4 #6      C5 #7         37   37     0      1.399    1.374    0.025     0.242     5.573
 C4 #6      C9 #11        37   37     0      1.402    1.374    0.028     0.296     5.573
 C5 #7      C6 #8         37   37     0      1.398    1.374    0.024     0.217     5.573
 C5 #7      H51 #19       37    5     0      1.085    1.084    0.001     0.001     5.306
 C6 #8      C7 #9         37   37     0      1.394    1.374    0.020     0.159     5.573
 C6 #8      H61 #20       37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #9      C8 #10        37   37     0      1.393    1.374    0.019     0.140     5.573
 C7 #9      H71 #21       37    5     0      1.087    1.084    0.003     0.005     5.306
 C8 #10     C9 #11        37   37     0      1.395    1.374    0.021     0.175     5.573
 C8 #10     H81 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #11     H91 #23       37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     1.9982


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     1   18    1    0     105.961    101.166      4.795      0.599      1.230
 C1   S1 #1      O1     1   18   32    0     105.444    107.066     -1.622      0.084      1.446
 C1   S1 #1      O2     1   18   32    0     107.238    107.066      0.172      0.001      1.446
 C2   S1 #1      O1     1   18   32    0     107.352    107.066      0.286      0.003      1.446
 C2   S1 #1      O2     1   18   32    0     110.007    107.066      2.941      0.268      1.446
 O1   S1 #1      O2    32   18   32    0     119.944    120.924     -0.980      0.033      1.569
 S1   C1 #3      H11   18    1    5    0     109.914    106.855      3.059      0.133      0.663
 S1   C1 #3      H12   18    1    5    0     107.735    106.855      0.880      0.011      0.663
 S1   C1 #3      H13   18    1    5    0     108.973    106.855      2.118      0.064      0.663
 H11  C1 #3      H12    5    1    5    0     109.120    108.836      0.284      0.001      0.516
 H11  C1 #3      H13    5    1    5    0     111.457    108.836      2.621      0.076      0.516
 H12  C1 #3      H13    5    1    5    0     109.565    108.836      0.729      0.006      0.516
 S1   C2 #4      CL1   18    1   12    0     109.944    104.827      5.117      0.719      1.299
 S1   C2 #4      C3    18    1    3    0     110.089    108.119      1.970      0.094      1.120
 S1   C2 #4      H21   18    1    5    0     108.896    106.855      2.041      0.060      0.663
 CL1  C2 #4      C3    12    1    3    0     110.359    106.064      4.295      0.446      1.136
 CL1  C2 #4      H21   12    1    5    0     106.326    108.162     -1.836      0.052      0.698
 C3   C2 #4      H21    3    1    5    0     111.150    108.385      2.765      0.107      0.650
 C2   C3 #5      C4     1    3   37    1     119.627    115.191      4.436      0.439      1.051
 C2   C3 #5      O3     1    3    7    0     123.500    124.410     -0.910      0.017      0.938
 C4   C3 #5      O3    37    3    7    1     116.842    119.968     -3.126      0.161      0.734
 C3   C4 #6      C5     3   37   37    1     122.583    114.475      8.108      1.085      0.798
 C3   C4 #6      C9     3   37   37    1     117.886    114.475      3.411      0.199      0.798
 C5   C4 #6      C9    37   37   37    0     119.504    119.977     -0.473      0.003      0.669
 C4   C5 #7      C6    37   37   37    0     119.904    119.977     -0.073      0.000      0.669
 C4   C5 #7      H51   37   37    5    0     122.273    120.571      1.702      0.035      0.563
 C6   C5 #7      H51   37   37    5    0     117.824    120.571     -2.747      0.095      0.563
 C5   C6 #8      C7    37   37   37    0     120.289    119.977      0.312      0.001      0.669
 C5   C6 #8      H61   37   37    5    0     119.982    120.571     -0.589      0.004      0.563
 C7   C6 #8      H61   37   37    5    0     119.728    120.571     -0.843      0.009      0.563
 C6   C7 #9      C8    37   37   37    0     120.018    119.977      0.041      0.000      0.669
 C6   C7 #9      H71   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C8   C7 #9      H71   37   37    5    0     119.951    120.571     -0.620      0.005      0.563
 C7   C8 #10     C9    37   37   37    0     119.924    119.977     -0.053      0.000      0.669
 C7   C8 #10     H81   37   37    5    0     120.134    120.571     -0.437      0.002      0.563
 C9   C8 #10     H81   37   37    5    0     119.942    120.571     -0.629      0.005      0.563
 C4   C9 #11     C8    37   37   37    0     120.350    119.977      0.373      0.002      0.669
 C4   C9 #11     H91   37   37    5    0     120.346    120.571     -0.225      0.001      0.563
 C8   C9 #11     H91   37   37    5    0     119.304    120.571     -1.267      0.020      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.8452


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     1   18    1    0     105.961      4.795      0.008      0.002      0.023
 C2   S1 #1      C1     1   18    1    0     105.961      4.795      0.018      0.005      0.023
 C1   S1 #1      O1     1   18   32    0     105.444     -1.622      0.008      0.003     -0.091
 O1   S1 #1      C1    32   18    1    0     105.444     -1.622      0.004     -0.007      0.390
 C1   S1 #1      O2     1   18   32    0     107.238      0.172      0.008      0.000     -0.091
 O2   S1 #1      C1    32   18    1    0     107.238      0.172      0.001      0.000      0.390
 C2   S1 #1      O1     1   18   32    0     107.352      0.286      0.018     -0.001     -0.091
 O1   S1 #1      C2    32   18    1    0     107.352      0.286      0.004      0.001      0.390
 C2   S1 #1      O2     1   18   32    0     110.007      2.941      0.018     -0.012     -0.091
 O2   S1 #1      C2    32   18    1    0     110.007      2.941      0.001      0.002      0.390
 O1   S1 #1      O2    32   18   32    0     119.944     -0.980      0.004     -0.004      0.404
 O2   S1 #1      O1    32   18   32    0     119.944     -0.980      0.001     -0.001      0.404
 S1   C1 #3      H11   18    1    5    0     109.914      3.059      0.008      0.014      0.218
 H11  C1 #3      S1     5    1   18    0     109.914      3.059     -0.002     -0.002      0.121
 S1   C1 #3      H12   18    1    5    0     107.735      0.880      0.008      0.004      0.218
 H12  C1 #3      S1     5    1   18    0     107.735      0.880      0.000      0.000      0.121
 S1   C1 #3      H13   18    1    5    0     108.973      2.118      0.008      0.009      0.218
 H13  C1 #3      S1     5    1   18    0     108.973      2.118     -0.001     -0.001      0.121
 H11  C1 #3      H12    5    1    5    0     109.120      0.284     -0.002      0.000      0.115
 H12  C1 #3      H11    5    1    5    0     109.120      0.284      0.000      0.000      0.115
 H11  C1 #3      H13    5    1    5    0     111.457      2.621     -0.002     -0.002      0.115
 H13  C1 #3      H11    5    1    5    0     111.457      2.621     -0.001     -0.001      0.115
 H12  C1 #3      H13    5    1    5    0     109.565      0.729      0.000      0.000      0.115
 H13  C1 #3      H12    5    1    5    0     109.565      0.729     -0.001      0.000      0.115
 S1   C2 #4      CL1   18    1   12    0     109.944      5.117      0.018      0.115      0.500
 CL1  C2 #4      S1    12    1   18    0     109.944      5.117      0.014      0.088      0.500
 S1   C2 #4      C3    18    1    3    0     110.089      1.970      0.018      0.044      0.500
 C3   C2 #4      S1     3    1   18    0     110.089      1.970      0.022      0.033      0.300
 S1   C2 #4      H21   18    1    5    0     108.896      2.041      0.018      0.020      0.218
 H21  C2 #4      S1     5    1   18    0     108.896      2.041     -0.001     -0.001      0.121
 CL1  C2 #4      C3    12    1    3    0     110.359      4.295      0.014      0.074      0.500
 C3   C2 #4      CL1    3    1   12    0     110.359      4.295      0.022      0.072      0.300
 CL1  C2 #4      H21   12    1    5    0     106.326     -1.836      0.014     -0.024      0.380
 H21  C2 #4      CL1    5    1   12    0     106.326     -1.836     -0.001      0.000     -0.018
 C3   C2 #4      H21    3    1    5    0     111.150      2.765      0.022      0.024      0.157
 H21  C2 #4      C3     5    1    3    0     111.150      2.765     -0.001     -0.001      0.115
 C2   C3 #5      C4     1    3   37    2     119.627      4.436      0.022      0.054      0.217
 C4   C3 #5      C2    37    3    1    2     119.627      4.436      0.035      0.080      0.207
 C2   C3 #5      O3     1    3    7    0     123.500     -0.910      0.022     -0.008      0.154
 O3   C3 #5      C2     7    3    1    0     123.500     -0.910      0.010     -0.020      0.856
 C4   C3 #5      O3    37    3    7    2     116.842     -3.126      0.035     -0.002      0.007
 O3   C3 #5      C4     7    3   37    2     116.842     -3.126      0.010     -0.058      0.707
 C3   C4 #6      C5     3   37   37    1     122.583      8.108      0.035      0.126      0.179
 C5   C4 #6      C3    37   37    3    1     122.583      8.108      0.025      0.111      0.217
 C3   C4 #6      C9     3   37   37    1     117.886      3.411      0.035      0.053      0.179
 C9   C4 #6      C3    37   37    3    1     117.886      3.411      0.028      0.052      0.217
 C5   C4 #6      C9    37   37   37    0     119.504     -0.473      0.025      0.012     -0.411
 C9   C4 #6      C5    37   37   37    0     119.504     -0.473      0.028      0.014     -0.411
 C4   C5 #7      C6    37   37   37    0     119.904     -0.073      0.025      0.002     -0.411
 C6   C5 #7      C4    37   37   37    0     119.904     -0.073      0.024      0.002     -0.411
 C4   C5 #7      H51   37   37    5    0     122.273      1.702      0.025      0.027      0.250
 H51  C5 #7      C4     5   37   37    0     122.273      1.702      0.001      0.001      0.279
 C6   C5 #7      H51   37   37    5    0     117.824     -2.747      0.024     -0.041      0.250
 H51  C5 #7      C6     5   37   37    0     117.824     -2.747      0.001     -0.002      0.279
 C5   C6 #8      C7    37   37   37    0     120.289      0.312      0.024     -0.008     -0.411
 C7   C6 #8      C5    37   37   37    0     120.289      0.312      0.020     -0.007     -0.411
 C5   C6 #8      H61   37   37    5    0     119.982     -0.589      0.024     -0.009      0.250
 H61  C6 #8      C5     5   37   37    0     119.982     -0.589      0.004     -0.002      0.279
 C7   C6 #8      H61   37   37    5    0     119.728     -0.843      0.020     -0.011      0.250
 H61  C6 #8      C7     5   37   37    0     119.728     -0.843      0.004     -0.002      0.279
 C6   C7 #9      C8    37   37   37    0     120.018      0.041      0.020     -0.001     -0.411
 C8   C7 #9      C6    37   37   37    0     120.018      0.041      0.019     -0.001     -0.411
 C6   C7 #9      H71   37   37    5    0     120.031     -0.540      0.020     -0.007      0.250
 H71  C7 #9      C6     5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C8   C7 #9      H71   37   37    5    0     119.951     -0.620      0.019     -0.007      0.250
 H71  C7 #9      C8     5   37   37    0     119.951     -0.620      0.003     -0.001      0.279
 C7   C8 #10     C9    37   37   37    0     119.924     -0.053      0.019      0.001     -0.411
 C9   C8 #10     C7    37   37   37    0     119.924     -0.053      0.021      0.001     -0.411
 C7   C8 #10     H81   37   37    5    0     120.134     -0.437      0.019     -0.005      0.250
 H81  C8 #10     C7     5   37   37    0     120.134     -0.437      0.003     -0.001      0.279
 C9   C8 #10     H81   37   37    5    0     119.942     -0.629      0.021     -0.008      0.250
 H81  C8 #10     C9     5   37   37    0     119.942     -0.629      0.003     -0.001      0.279
 C4   C9 #11     C8    37   37   37    0     120.350      0.373      0.028     -0.011     -0.411
 C8   C9 #11     C4    37   37   37    0     120.350      0.373      0.021     -0.008     -0.411
 C4   C9 #11     H91   37   37    5    0     120.346     -0.225      0.028     -0.004      0.250
 H91  C9 #11     C4     5   37   37    0     120.346     -0.225      0.005     -0.001      0.279
 C8   C9 #11     H91   37   37    5    0     119.304     -1.267      0.021     -0.017      0.250
 H91  C9 #11     C8     5   37   37    0     119.304     -1.267      0.005     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7387


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C3   C4   O3 #14         1  3 37  7        -1.722       0.009      0.138
 C2   C3   O3   C4 #6          1  3  7 37         1.795       0.010      0.138
 C4   C3   O3   C2 #4         37  3  7  1        -1.678       0.009      0.138
 C3   C4   C5   C9 #11         3 37 37 37        -1.654       0.002      0.027
 C3   C4   C9   C5 #7          3 37 37 37         1.577       0.001      0.027
 C5   C4   C9   C3 #5         37 37 37  3        -1.601       0.002      0.027
 C4   C5   C6   H51 #19       37 37 37  5         0.112       0.000      0.015
 C4   C5   H51  C6 #8         37 37  5 37        -0.115       0.000      0.015
 C6   C5   H51  C4 #6         37 37  5 37         0.110       0.000      0.015
 C5   C6   C7   H61 #20       37 37 37  5        -0.112       0.000      0.015
 C5   C6   H61  C7 #9         37 37  5 37         0.111       0.000      0.015
 C7   C6   H61  C5 #7         37 37  5 37        -0.111       0.000      0.015
 C6   C7   C8   H71 #21       37 37 37  5         0.000       0.000      0.015
 C6   C7   H71  C8 #10        37 37  5 37         0.000       0.000      0.015
 C8   C7   H71  C6 #8         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H81 #22       37 37 37  5         0.000       0.000      0.015
 C7   C8   H81  C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C8   H81  C7 #9         37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H91 #23       37 37 37  5         0.269       0.000      0.015
 C4   C9   H91  C8 #10        37 37  5 37        -0.269       0.000      0.015
 C8   C9   H91  C4 #6         37 37  5 37         0.266       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0319


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #4      C3 #5      C4       18   1   3  37     2      64.294     0.410   0.000   0.500   0.350
 S1   C2 #4      C3 #5      O3       18   1   3   7     0    -117.772     0.712   0.000   0.400   0.400
 CL1  C2 #4      S1 #1      C1       12   1  18   1     0      40.383     0.024   0.000   0.000   0.100
 CL1  C2 #4      S1 #1      O1       12   1  18  32     0     152.689     0.043   0.000   0.000   0.100
 CL1  C2 #4      S1 #1      O2       12   1  18  32     0     -75.221     0.015   0.000   0.000   0.100
 CL1  C2 #4      C3 #5      C4       12   1   3  37     2    -174.165     0.013   0.000   0.500   0.350
 CL1  C2 #4      C3 #5      O3       12   1   3   7     0       3.770     0.398   0.000   0.400   0.400
 C1   S1 #1      C2 #4      C3        1  18   1   3     0     162.171     0.020   0.000   0.000   0.100
 C1   S1 #1      C2 #4      H21       1  18   1   5     0     -75.739     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #3      H11       1  18   1   5     0     -71.644     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #3      H12       1  18   1   5     0     169.565     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #3      H13       1  18   1   5     0      50.766     0.000   0.000   0.000   0.000
 C2   C3 #5      C4 #6      C5        1   3  37  37     1      31.912     0.678   0.000   2.428   0.000
 C2   C3 #5      C4 #6      C9        1   3  37  37     1    -149.959     0.609   0.000   2.428   0.000
 C3   C2 #4      S1 #1      O1        3   1  18  32     0     -85.523     0.038   0.000   0.000   0.100
 C3   C2 #4      S1 #1      O2        3   1  18  32     0      46.568     0.012   0.000   0.000   0.100
 C3   C4 #6      C5 #7      C6        3  37  37  37     0     179.320     0.001   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H51       3  37  37   5     0      -0.548     0.001   0.000   7.000   0.000
 C3   C4 #6      C9 #11     C8        3  37  37  37     0    -179.340     0.001   0.000   7.000   0.000
 C3   C4 #6      C9 #11     H91       3  37  37   5     0       0.971     0.002   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H21      37   3   1   5     2     -56.451     0.000   0.000   0.000   0.056
 C4   C5 #7      C6 #8      C7       37  37  37  37     0      -0.550     0.001   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H61      37  37  37   5     0     179.321     0.001   0.000   7.000   0.000
 C4   C9 #11     C8 #10     C7       37  37  37  37     0       0.404     0.000   0.000   7.000   0.000
 C4   C9 #11     C8 #10     H81      37  37  37   5     0    -179.531     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      O3       37  37   3   7     1    -146.157     0.700   0.000   2.256   0.000
 C5   C4 #6      C9 #11     C8       37  37  37  37     0      -1.152     0.003   0.000   7.000   0.000
 C5   C4 #6      C9 #11     H91      37  37  37   5     0     179.159     0.002   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0      -0.205     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H71      37  37  37   5     0     179.846     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      C9       37  37  37  37     0       1.220     0.003   0.000   7.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0       0.277     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H81      37  37  37   5     0    -179.788     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      H51      37  37  37   5     0     179.324     0.001   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H91      37  37  37   5     0    -179.904     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H61      37  37  37   5     0     179.924     0.000   0.000   7.000   0.000
 C9   C4 #6      C3 #5      O3       37  37   3   7     1      31.971     0.632   0.000   2.256   0.000
 C9   C4 #6      C5 #7      H51      37  37  37   5     0    -178.648     0.004   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H71      37  37  37   5     0    -179.773     0.000   0.000   7.000   0.000
 O1   S1 #1      C1 #3      H11      32  18   1   5     0     174.726     0.012   0.000   0.585   0.388
 O1   S1 #1      C1 #3      H12      32  18   1   5     0      55.934     0.406   0.000   0.585   0.388
 O1   S1 #1      C1 #3      H13      32  18   1   5     0     -62.865     0.465   0.000   0.585   0.388
 O1   S1 #1      C2 #4      H21      32  18   1   5     0      36.567     0.336   0.000   0.585   0.388
 O2   S1 #1      C1 #3      H11      32  18   1   5     0      45.828     0.352   0.000   0.585   0.388
 O2   S1 #1      C1 #3      H12      32  18   1   5     0     -72.963     0.578   0.000   0.585   0.388
 O2   S1 #1      C1 #3      H13      32  18   1   5     0     168.238     0.060   0.000   0.585   0.388
 O2   S1 #1      C2 #4      H21      32  18   1   5     0     168.657     0.056   0.000   0.585   0.388
 O3   C3 #5      C2 #4      H21       7   3   1   5     0     121.484    -0.558   0.659  -1.407   0.308
 H51  C5 #7      C6 #8      H61       5  37  37   5     0      -0.805     0.001   0.000   7.000   0.000
 H61  C6 #8      C7 #9      H71       5  37  37   5     0      -0.026     0.000   0.000   7.000   0.000
 H71  C7 #9      C8 #10     H81       5  37  37   5     0       0.162     0.000   0.000   7.000   0.000
 H81  C8 #10     C9 #11     H91       5  37  37   5     0       0.161     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.0341


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    50.060    21.290    47.549   -26.259    22.758     6.013

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      CL1 #2      3.117    1.315    2.723   -1.408   -2.399  4.017  0.136 
 C3 #5      C1 #3       4.174   -0.062    0.034   -0.096    2.622  3.961  0.068 
 C4 #6      S1 #1       3.291    0.749    1.860   -1.111    7.001  4.100  0.133 
 C4 #6      CL1 #2      4.131   -0.136    0.141   -0.278   -1.489  4.142  0.136 
 C5 #7      S1 #1       3.624    0.021    0.618   -0.597  -14.774  4.100  0.133 
 C5 #7      CL1 #2      4.771   -0.086    0.021   -0.108    2.996  4.142  0.136 
 C5 #7      C2 #4       3.074    0.960    1.785   -0.826   -5.455  4.075  0.067 
 C6 #8      S1 #1       4.752   -0.082    0.019   -0.101  -11.303  4.100  0.133 
 C6 #8      C2 #4       4.447   -0.054    0.021   -0.075   -5.053  4.075  0.067 
 C6 #8      C3 #5       3.808   -0.048    0.167   -0.215   -4.094  4.095  0.067 
 C7 #9      C3 #5       4.289   -0.062    0.037   -0.099   -4.853  4.095  0.067 
 C7 #9      C4 #6       2.799    3.907    5.743   -1.836   -1.130  4.193  0.068 
 C8 #10     C3 #5       3.772   -0.041    0.188   -0.229   -4.133  4.095  0.067 
 C8 #10     C5 #7       2.796    3.940    5.786   -1.846    1.969  4.193  0.068 
 C9 #11     S1 #1       4.262   -0.126    0.081   -0.207  -12.586  4.100  0.133 
 C9 #11     C2 #4       3.805   -0.050    0.158   -0.208   -4.421  4.075  0.067 
 C9 #11     C6 #8       2.787    4.073    5.960   -1.886    1.975  4.193  0.068 
 O1 #12     CL1 #2      4.113   -0.121    0.065   -0.186   11.277  3.888  0.135 
 O1 #12     C3 #5       3.342    0.032    0.360   -0.328  -20.179  3.823  0.068 
 O1 #12     C4 #6       3.313    0.150    0.556   -0.407   -5.532  3.955  0.064 
 O1 #12     C5 #7       3.110    0.509    1.121   -0.612   10.247  3.955  0.064 
 O1 #12     C6 #8       3.974   -0.064    0.061   -0.125    8.046  3.955  0.064 
 O1 #12     C9 #11      4.309   -0.052    0.021   -0.073    7.428  3.955  0.064 
 O2 #13     CL1 #2      3.449    0.008    0.595   -0.587   13.418  3.888  0.135 
 O2 #13     C3 #5       3.015    0.514    1.151   -0.637  -22.332  3.823  0.068 
 O2 #13     C4 #6       3.598   -0.028    0.210   -0.239   -5.101  3.955  0.064 
 O2 #13     C5 #7       4.317   -0.052    0.021   -0.072    7.415  3.955  0.064 
 O2 #13     C9 #11      4.138   -0.060    0.036   -0.096    7.730  3.955  0.064 
 O3 #14     S1 #1       3.658   -0.125    0.200   -0.325  -41.712  3.784  0.130 
 O3 #14     CL1 #2      2.891    1.936    3.565   -1.628   13.999  3.845  0.128 
 O3 #14     C5 #7       3.550   -0.023    0.207   -0.231    5.915  3.916  0.061 
 O3 #14     C8 #10      4.153   -0.054    0.028   -0.083    6.755  3.916  0.061 
 O3 #14     C9 #11      2.783    1.824    2.931   -1.107    7.517  3.916  0.061 
 O3 #14     O2 #13      3.620   -0.075    0.061   -0.136   33.524  3.559  0.076 
 H11 #15    CL1 #2      2.823    0.681    1.301   -0.620    0.000  3.713  0.053 
 H11 #15    C2 #4       3.145    0.013    0.149   -0.135    0.000  3.599  0.028 
 H11 #15    O1 #12      3.511   -0.032    0.020   -0.053    0.000  3.368  0.034 
 H11 #15    O2 #13      2.767    0.124    0.372   -0.247    0.000  3.368  0.034 
 H12 #16    CL1 #2      4.192   -0.037    0.011   -0.047    0.000  3.713  0.053 
 H12 #16    C2 #4       3.789   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H12 #16    O1 #12      2.769    0.123    0.369   -0.246    0.000  3.368  0.034 
 H12 #16    O2 #13      2.937    0.019    0.187   -0.168    0.000  3.368  0.034 
 H13 #17    CL1 #2      3.168    0.073    0.368   -0.295    0.000  3.713  0.053 
 H13 #17    C2 #4       2.947    0.109    0.314   -0.206    0.000  3.599  0.028 
 H13 #17    O1 #12      2.841    0.067    0.275   -0.208    0.000  3.368  0.034 
 H13 #17    O2 #13      3.516   -0.032    0.020   -0.052    0.000  3.368  0.034 
 H21 #18    C1 #3       3.171    0.007    0.135   -0.128    0.000  3.599  0.028 
 H21 #18    C4 #6       2.873    0.335    0.632   -0.297    0.000  3.793  0.025 
 H21 #18    C5 #7       2.866    0.347    0.649   -0.302    0.000  3.793  0.025 
 H21 #18    O1 #12      2.708    0.188    0.472   -0.284    0.000  3.368  0.034 
 H21 #18    O2 #13      3.557   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H21 #18    O3 #14      3.144   -0.033    0.062   -0.095    0.000  3.280  0.036 
 H21 #18    H13 #17     2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H51 #19    S1 #1       3.466   -0.048    0.102   -0.150   15.438  3.643  0.054 
 H51 #19    C2 #4       2.824    0.229    0.500   -0.271    7.906  3.599  0.028 
 H51 #19    C3 #5       2.802    0.290    0.585   -0.295    5.537  3.633  0.027 
 H51 #19    C7 #9       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H51 #19    C8 #10      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H51 #19    C9 #11      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H51 #19    O1 #12      2.866    0.052    0.248   -0.197  -11.101  3.368  0.034 
 H51 #19    H21 #18     2.259    0.279    0.533   -0.254    0.000  2.970  0.022 
 H61 #20    C4 #6       3.407   -0.005    0.094   -0.099    0.931  3.793  0.025 
 H61 #20    C8 #10      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H61 #20    C9 #11      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H61 #20    H51 #19     2.448    0.073    0.224   -0.151    2.243  2.970  0.022 
 H71 #21    C4 #6       3.886   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H71 #21    C5 #7       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H71 #21    C9 #11      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H71 #21    H61 #20     2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H81 #22    C4 #6       3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H81 #22    C5 #7       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H81 #22    C6 #8       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H81 #22    H71 #21     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H91 #23    C3 #5       2.677    0.537    0.933   -0.396    5.793  3.633  0.027 
 H91 #23    C5 #7       3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H91 #23    C6 #8       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H91 #23    C7 #9       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H91 #23    O3 #14      2.533    0.377    0.763   -0.386  -10.993  3.280  0.036 
 H91 #23    H81 #22     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CORWUB10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S13 #1       72    S23 #2       72    C13 #3       41    N13 #4       10
 C23 #5        3    O13 #6        7    H13 #7       28    H23 #8        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S13 #1      S2CM   S23 #2      S2CM   C13 #3      CS2M   N13 #4      NC=O
 C23 #5      C=ON   O13 #6      O=CN   H13 #7      HNCO   H23 #8      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S13 #1    -0.750    S23 #2    -0.750    C13 #3     0.796    N13 #4    -0.726
 C23 #5     0.570    O13 #6    -0.570    H13 #7     0.370    H23 #8     0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S13 #1    -0.500    S23 #2    -0.500    C13 #3     0.000    N13 #4     0.000
 C23 #5     0.000    O13 #6     0.000    H13 #7     0.000    H23 #8     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -84.01803
 
 Bond Stretching          0.32572
 Angle Bending            8.24518
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.68696
 Bond Torsion
     Rotatable Bonds      0.98100
     Ring Bonds           0.00000
     Total Torsion        0.98100
 Nonbonded
     vdW Repulsion       12.71006
     vdW Attraction      -5.33806
     Net vdW              7.37200
 Electrostatic         -100.25498
 
     RMS gradient =  1.33E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S13 #1     C13 #3        72   41     0      1.691    1.678    0.013     0.057     4.519
 S23 #2     C13 #3        72   41     0      1.699    1.678    0.021     0.144     4.519
 C13 #3     N13 #4        41   10     0      1.328    1.325    0.003     0.004     7.466
 N13 #4     C23 #5        10    3     0      1.359    1.369   -0.010     0.045     5.829
 N13 #4     H13 #7        10   28     0      1.008    1.015   -0.007     0.022     6.663
 C23 #5     O13 #6         3    7     0      1.230    1.222    0.008     0.052    12.950
 C23 #5     H23 #8         3    5     0      1.099    1.101   -0.002     0.002     4.650

      TOTAL BOND STRAIN ENERGY =     0.3257


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S13  C13 #3     S23   72   41   72    0     123.387    130.128     -6.741      0.951      0.912
 S13  C13 #3     N13   72   41   10    0     124.923    121.240      3.683      0.301      1.039
 S23  C13 #3     N13   72   41   10    0     111.690    121.240     -9.550      2.216      1.039
 C13  N13 #4     C23   41   10    3    0     126.067    115.913     10.154      2.306      1.098
 C13  N13 #4     H13   41   10   28    0     119.504    128.067     -8.563      0.954      0.560
 C23  N13 #4     H13    3   10   28    0     114.429    120.277     -5.848      0.449      0.575
 N13  C23 #5     O13   10    3    7    0     122.225    127.152     -4.927      0.499      0.907
 N13  C23 #5     H23   10    3    5    0     116.835    111.761      5.074      0.476      0.874
 O13  C23 #5     H23    7    3    5    0     120.939    123.439     -2.500      0.093      0.670

     TOTAL ANGLE STRAIN ENERGY =     8.2452


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S13  C13 #3     S23   72   41   72    0     123.387     -6.741      0.013     -0.113      0.500
 S23  C13 #3     S13   72   41   72    0     123.387     -6.741      0.021     -0.182      0.500
 S13  C13 #3     N13   72   41   10    0     124.923      3.683      0.013      0.062      0.500
 N13  C13 #3     S13   10   41   72    0     124.923      3.683      0.003      0.008      0.300
 S23  C13 #3     N13   72   41   10    0     111.690     -9.550      0.021     -0.258      0.500
 N13  C13 #3     S23   10   41   72    0     111.690     -9.550      0.003     -0.020      0.300
 C13  N13 #4     C23   41   10    3    0     126.067     10.154      0.003      0.021      0.300
 C23  N13 #4     C13    3   10   41    0     126.067     10.154     -0.010     -0.078      0.300
 C13  N13 #4     H13   41   10   28    0     119.504     -8.563      0.003     -0.018      0.300
 H13  N13 #4     C13   28   10   41    0     119.504     -8.563     -0.007      0.015      0.100
 C23  N13 #4     H13    3   10   28    0     114.429     -5.848     -0.010      0.021      0.137
 H13  N13 #4     C23   28   10    3    0     114.429     -5.848     -0.007      0.007      0.066
 N13  C23 #5     O13   10    3    7    0     122.225     -4.927     -0.010      0.045      0.353
 O13  C23 #5     N13    7    3   10    0     122.225     -4.927      0.008     -0.072      0.771
 N13  C23 #5     H23   10    3    5    0     116.835      5.074     -0.010     -0.081      0.619
 H23  C23 #5     N13    5    3   10    0     116.835      5.074     -0.002     -0.005      0.169
 O13  C23 #5     H23    7    3    5    0     120.939     -2.500      0.008     -0.038      0.805
 H23  C23 #5     O13    5    3    7    0     120.939     -2.500     -0.002      0.001      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6870


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S13  C13  S23  N13 #4        72 41 72 10         0.000       0.000      0.180
 S13  C13  N13  S23 #2        72 41 10 72         0.000       0.000      0.180
 S23  C13  N13  S13 #1        72 41 10 72         0.000       0.000      0.180
 C13  N13  C23  H13 #7        41 10  3 28         0.000       0.000     -0.030
 C13  N13  H13  C23 #5        41 10 28  3         0.000       0.000     -0.030
 C23  N13  H13  C13 #3         3 10 28 41         0.000       0.000     -0.030
 N13  C23  O13  H23 #8        10  3  7  5         0.000       0.000      0.102
 N13  C23  H23  O13 #6        10  3  5  7         0.000       0.000      0.102
 O13  C23  H23  N13 #4         7  3  5 10         0.000       0.000      0.102

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S13  C13 #3     N13 #4     C23      72  41  10   3     0       0.005     0.000   0.000   6.000   0.000
 S13  C13 #3     N13 #4     H13      72  41  10  28     0     179.999     0.000   0.000   6.000   0.000
 S23  C13 #3     N13 #4     C23      72  41  10   3     0    -179.999     0.000   0.000   6.000   0.000
 S23  C13 #3     N13 #4     H13      72  41  10  28     0      -0.005     0.000   0.000   6.000   0.000
 C13  N13 #4     C23 #5     O13      41  10   3   7     0     179.996     0.000   0.000   6.000   0.000
 C13  N13 #4     C23 #5     H23      41  10   3   5     0      -0.007     0.000   0.000   6.000   0.000
 O13  C23 #5     N13 #4     H13       7   3  10  28     0       0.002     0.981   1.435   4.975  -0.454
 H13  N13 #4     C23 #5     H23      28  10   3   5     0     179.999     0.000  -0.388   5.972   0.459

   TOTAL TORSION STRAIN ENERGY =     0.9810


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -91.902     7.372    12.710    -5.338  -100.255     0.981

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C23 #5     S13 #1      3.109    3.857    6.120   -2.263  -33.700  4.407  0.119 
 C23 #5     S23 #2      3.842    0.066    0.647   -0.581  -27.354  4.407  0.119 
 O13 #6     S13 #1      4.339   -0.096    0.081   -0.177   32.347  4.281  0.097 
 O13 #6     S23 #2      4.753   -0.072    0.025   -0.097   29.554  4.281  0.097 
 O13 #6     C13 #3      3.505   -0.046    0.168   -0.213  -31.787  3.776  0.066 
 H13 #7     S23 #2      2.551    0.015    0.149   -0.134  -26.574  2.924  0.028 
 H13 #7     O13 #6      2.434   -0.019    0.020   -0.039  -21.141  2.443  0.019 
 H23 #8     S13 #1      2.686    3.094    4.387   -1.293   -5.463  4.182  0.037 
 H23 #8     S23 #2      4.295   -0.036    0.027   -0.063   -3.439  4.182  0.037 
 H23 #8     C13 #3      2.638    0.641    1.076   -0.435    4.425  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COSFAR

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2         7    N1 #3        10    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10        3    C8 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H11 #16       5
 H22 #17       5    H33 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       O=CN   N1 #3       NC=O   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      C=ON   C8 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H11 #16     HC  
 H22 #17     HC     H33 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.242    O1 #2     -0.570    N1 #3     -0.477    C1 #4     -0.150
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.150    C5 #8      0.117
 C6 #9      0.102    C7 #10     0.771    C8 #11     0.300    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    H11 #16    0.000
 H22 #17    0.000    H33 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H11 #16    0.000
 H22 #17    0.000    H33 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.08159
 
 Bond Stretching          1.44987
 Angle Bending            8.17156
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.35543
 Bond Torsion
     Rotatable Bonds     -1.03879
     Ring Bonds          -0.46600
     Total Torsion       -1.50479
 Nonbonded
     vdW Repulsion       32.38257
     vdW Attraction     -16.21805
     Net vdW             16.16452
 Electrostatic          -23.84413
 
     RMS gradient =  1.61E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C6 #9         15   37     0      1.769    1.765    0.004     0.004     3.565
 S1 #1      C7 #10        15    3     0      1.774    1.748    0.026     0.167     3.536
 O1 #2      C7 #10         7    3     0      1.221    1.222   -0.001     0.001    12.950
 N1 #3      C5 #8         10   37     0      1.409    1.395    0.014     0.076     5.482
 N1 #3      C7 #10        10    3     0      1.387    1.369    0.018     0.138     5.829
 N1 #3      C8 #11        10    1     0      1.442    1.436    0.006     0.010     4.664
 C1 #4      C2 #5         37   37     0      1.396    1.374    0.022     0.188     5.573
 C1 #4      C6 #9         37   37     0      1.386    1.374    0.012     0.054     5.573
 C1 #4      H1 #12        37    5     0      1.085    1.084    0.001     0.001     5.306
 C2 #5      C3 #6         37   37     0      1.403    1.374    0.029     0.310     5.573
 C2 #5      H2 #13        37    5     0      1.088    1.084    0.004     0.006     5.306
 C3 #6      C4 #7         37   37     0      1.399    1.374    0.025     0.231     5.573
 C3 #6      H3 #14        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #7      C5 #8         37   37     0      1.389    1.374    0.015     0.082     5.573
 C4 #7      H4 #15        37    5     0      1.084    1.084    0.000     0.000     5.306
 C5 #8      C6 #9         37   37     0      1.395    1.374    0.021     0.174     5.573
 C8 #11     H11 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #11     H22 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #11     H33 #18        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.4499


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C6   S1 #1      C7    37   15    3    0      91.506     98.541     -7.035      1.489      1.308
 C5   N1 #3      C7    37   10    3    0     115.108    118.596     -3.488      0.280      1.023
 C5   N1 #3      C8    37   10    1    0     122.695    116.332      6.363      0.880      1.038
 C7   N1 #3      C8     3   10    1    0     122.197    119.600      2.597      0.119      0.821
 C2   C1 #4      C6    37   37   37    0     118.385    119.977     -1.592      0.038      0.669
 C2   C1 #4      H1    37   37    5    0     120.617    120.571      0.046      0.000      0.563
 C6   C1 #4      H1    37   37    5    0     120.998    120.571      0.427      0.002      0.563
 C1   C2 #5      C3    37   37   37    0     120.450    119.977      0.473      0.003      0.669
 C1   C2 #5      H2    37   37    5    0     119.799    120.571     -0.772      0.007      0.563
 C3   C2 #5      H2    37   37    5    0     119.751    120.571     -0.820      0.008      0.563
 C2   C3 #6      C4    37   37   37    0     120.655    119.977      0.678      0.007      0.669
 C2   C3 #6      H3    37   37    5    0     119.579    120.571     -0.992      0.012      0.563
 C4   C3 #6      H3    37   37    5    0     119.766    120.571     -0.805      0.008      0.563
 C3   C4 #7      C5    37   37   37    0     118.551    119.977     -1.426      0.030      0.669
 C3   C4 #7      H4    37   37    5    0     119.618    120.571     -0.953      0.011      0.563
 C5   C4 #7      H4    37   37    5    0     121.831    120.571      1.260      0.019      0.563
 N1   C5 #8      C4    10   37   37    0     126.702    117.918      8.784      1.628      1.025
 N1   C5 #8      C6    10   37   37    0     112.774    117.918     -5.144      0.616      1.025
 C4   C5 #8      C6    37   37   37    0     120.524    119.977      0.547      0.004      0.669
 S1   C6 #9      C1    15   37   37    0     127.686    121.037      6.649      0.698      0.755
 S1   C6 #9      C5    15   37   37    0     110.880    121.037    -10.157      1.829      0.755
 C1   C6 #9      C5    37   37   37    0     121.434    119.977      1.457      0.031      0.669
 S1   C7 #10     O1    15    3    7    0     122.807    123.313     -0.506      0.006      1.101
 S1   C7 #10     N1    15    3   10    0     109.733    112.206     -2.473      0.159      1.167
 O1   C7 #10     N1     7    3   10    0     127.460    127.152      0.308      0.002      0.907
 N1   C8 #11     H11   10    1    5    0     109.378    107.646      1.732      0.048      0.740
 N1   C8 #11     H22   10    1    5    0     109.375    107.646      1.729      0.048      0.740
 N1   C8 #11     H33   10    1    5    0     110.951    107.646      3.305      0.173      0.740
 H11  C8 #11     H22    5    1    5    0     109.948    108.836      1.112      0.014      0.516
 H11  C8 #11     H33    5    1    5    0     108.589    108.836     -0.247      0.001      0.516
 H22  C8 #11     H33    5    1    5    0     108.585    108.836     -0.251      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.1716


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C6   S1 #1      C7    37   15    3    0      91.506     -7.035      0.004     -0.020      0.300
 C7   S1 #1      C6     3   15   37    0      91.506     -7.035      0.026     -0.140      0.300
 C5   N1 #3      C7    37   10    3    0     115.108     -3.488      0.014     -0.037      0.300
 C7   N1 #3      C5     3   10   37    0     115.108     -3.488      0.018     -0.049      0.300
 C5   N1 #3      C8    37   10    1    0     122.695      6.363      0.014      0.068      0.300
 C8   N1 #3      C5     1   10   37    0     122.695      6.363      0.006      0.027      0.300
 C7   N1 #3      C8     3   10    1    0     122.197      2.597      0.018      0.041      0.340
 C8   N1 #3      C7     1   10    3    0     122.197      2.597      0.006     -0.001     -0.021
 C2   C1 #4      C6    37   37   37    0     118.385     -1.592      0.022      0.036     -0.411
 C6   C1 #4      C2    37   37   37    0     118.385     -1.592      0.012      0.019     -0.411
 C2   C1 #4      H1    37   37    5    0     120.617      0.046      0.022      0.001      0.250
 H1   C1 #4      C2     5   37   37    0     120.617      0.046      0.001      0.000      0.279
 C6   C1 #4      H1    37   37    5    0     120.998      0.427      0.012      0.003      0.250
 H1   C1 #4      C6     5   37   37    0     120.998      0.427      0.001      0.000      0.279
 C1   C2 #5      C3    37   37   37    0     120.450      0.473      0.022     -0.011     -0.411
 C3   C2 #5      C1    37   37   37    0     120.450      0.473      0.029     -0.014     -0.411
 C1   C2 #5      H2    37   37    5    0     119.799     -0.772      0.022     -0.011      0.250
 H2   C2 #5      C1     5   37   37    0     119.799     -0.772      0.004     -0.002      0.279
 C3   C2 #5      H2    37   37    5    0     119.751     -0.820      0.029     -0.015      0.250
 H2   C2 #5      C3     5   37   37    0     119.751     -0.820      0.004     -0.002      0.279
 C2   C3 #6      C4    37   37   37    0     120.655      0.678      0.029     -0.020     -0.411
 C4   C3 #6      C2    37   37   37    0     120.655      0.678      0.025     -0.017     -0.411
 C2   C3 #6      H3    37   37    5    0     119.579     -0.992      0.029     -0.018      0.250
 H3   C3 #6      C2     5   37   37    0     119.579     -0.992      0.004     -0.003      0.279
 C4   C3 #6      H3    37   37    5    0     119.766     -0.805      0.025     -0.012      0.250
 H3   C3 #6      C4     5   37   37    0     119.766     -0.805      0.004     -0.002      0.279
 C3   C4 #7      C5    37   37   37    0     118.551     -1.426      0.025      0.036     -0.411
 C5   C4 #7      C3    37   37   37    0     118.551     -1.426      0.015      0.021     -0.411
 C3   C4 #7      H4    37   37    5    0     119.618     -0.953      0.025     -0.015      0.250
 H4   C4 #7      C3     5   37   37    0     119.618     -0.953      0.000      0.000      0.279
 C5   C4 #7      H4    37   37    5    0     121.831      1.260      0.015      0.012      0.250
 H4   C4 #7      C5     5   37   37    0     121.831      1.260      0.000      0.000      0.279
 N1   C5 #8      C4    10   37   37    0     126.702      8.784      0.014      0.093      0.300
 C4   C5 #8      N1    37   37   10    0     126.702      8.784      0.015      0.096      0.300
 N1   C5 #8      C6    10   37   37    0     112.774     -5.144      0.014     -0.055      0.300
 C6   C5 #8      N1    37   37   10    0     112.774     -5.144      0.021     -0.082      0.300
 C4   C5 #8      C6    37   37   37    0     120.524      0.547      0.015     -0.008     -0.411
 C6   C5 #8      C4    37   37   37    0     120.524      0.547      0.021     -0.012     -0.411
 S1   C6 #9      C1    15   37   37    0     127.686      6.649      0.004      0.041      0.650
 C1   C6 #9      S1    37   37   15    0     127.686      6.649      0.012      0.051      0.259
 S1   C6 #9      C5    15   37   37    0     110.880    -10.157      0.004     -0.063      0.650
 C5   C6 #9      S1    37   37   15    0     110.880    -10.157      0.021     -0.141      0.259
 C1   C6 #9      C5    37   37   37    0     121.434      1.457      0.012     -0.018     -0.411
 C5   C6 #9      C1    37   37   37    0     121.434      1.457      0.021     -0.032     -0.411
 S1   C7 #10     O1    15    3    7    0     122.807     -0.506      0.026     -0.017      0.500
 O1   C7 #10     S1     7    3   15    0     122.807     -0.506     -0.001      0.000      0.300
 S1   C7 #10     N1    15    3   10    0     109.733     -2.473      0.026     -0.082      0.500
 N1   C7 #10     S1    10    3   15    0     109.733     -2.473      0.018     -0.034      0.300
 O1   C7 #10     N1     7    3   10    0     127.460      0.308     -0.001     -0.001      0.771
 N1   C7 #10     O1    10    3    7    0     127.460      0.308      0.018      0.005      0.353
 N1   C8 #11     H11   10    1    5    0     109.378      1.732      0.006      0.006      0.261
 H11  C8 #11     N1     5    1   10    0     109.378      1.732      0.001      0.000      0.043
 N1   C8 #11     H22   10    1    5    0     109.375      1.729      0.006      0.006      0.261
 H22  C8 #11     N1     5    1   10    0     109.375      1.729      0.001      0.000      0.043
 N1   C8 #11     H33   10    1    5    0     110.951      3.305      0.006      0.012      0.261
 H33  C8 #11     N1     5    1   10    0     110.951      3.305      0.001      0.000      0.043
 H11  C8 #11     H22    5    1    5    0     109.948      1.112      0.001      0.000      0.115
 H22  C8 #11     H11    5    1    5    0     109.948      1.112      0.001      0.000      0.115
 H11  C8 #11     H33    5    1    5    0     108.589     -0.247      0.001      0.000      0.115
 H33  C8 #11     H11    5    1    5    0     108.589     -0.247      0.001      0.000      0.115
 H22  C8 #11     H33    5    1    5    0     108.585     -0.251      0.001      0.000      0.115
 H33  C8 #11     H22    5    1    5    0     108.585     -0.251      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3554


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C5   N1   C7   C8 #11        37 10  3  1         0.000       0.000     -0.020
 C5   N1   C8   C7 #10        37 10  1  3         0.000       0.000     -0.020
 C7   N1   C8   C5 #8          3 10  1 37         0.000       0.000     -0.020
 C2   C1   C6   H1 #12        37 37 37  5         0.000       0.000      0.015
 C2   C1   H1   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C1   H1   C2 #5         37 37  5 37         0.000       0.000      0.015
 C1   C2   C3   H2 #13        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #6         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #4         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #14        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #5         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #6         37 37  5 37         0.000       0.000      0.015
 N1   C5   C4   C6 #9         10 37 37 37         0.000       0.000      0.035
 N1   C5   C6   C4 #7         10 37 37 37         0.000       0.000      0.035
 C4   C5   C6   N1 #3         37 37 37 10         0.000       0.000      0.035
 S1   C6   C1   C5 #8         15 37 37 37         0.000       0.000      0.025
 S1   C6   C5   C1 #4         15 37 37 37         0.000       0.000      0.025
 C1   C6   C5   S1 #1         37 37 37 15         0.000       0.000      0.025
 S1   C7   O1   N1 #3         15  3  7 10         0.000       0.000      0.130
 S1   C7   N1   O1 #2         15  3 10  7         0.000       0.000      0.130
 O1   C7   N1   S1 #1          7  3 10 15         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C6 #9      C1 #4      C2       15  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C6 #9      C1 #4      H1       15  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 S1   C6 #9      C5 #8      N1       15  37  37  10     0       0.000     0.000   0.000   7.000   0.000
 S1   C6 #9      C5 #8      C4       15  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 S1   C7 #10     N1 #3      C5       15   3  10  37     0       0.000     0.000   0.000   6.000   0.000
 S1   C7 #10     N1 #3      C8       15   3  10   1     0    -180.000     0.000   0.000   6.000   0.000
 O1   C7 #10     S1 #1      C6        7   3  15  37     0     179.999     0.000   0.000   1.423   0.000
 O1   C7 #10     N1 #3      C5        7   3  10  37     0    -179.998     0.000   0.000   6.000   0.000
 O1   C7 #10     N1 #3      C8        7   3  10   1     0       0.002    -0.466  -0.319   6.294  -0.147
 N1   C5 #8      C4 #7      C3       10  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 N1   C5 #8      C4 #7      H4       10  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 N1   C5 #8      C6 #9      C1       10  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 N1   C7 #10     S1 #1      C6       10   3  15  37     0       0.000     0.000   0.000   1.423   0.000
 C1   C2 #5      C3 #6      C4       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H3       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C1   C6 #9      S1 #1      C7       37  37  15   3     0     179.999     0.000   0.000   1.300   0.000
 C1   C6 #9      C5 #8      C4       37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H4       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      H1       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H2       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C4   C5 #8      N1 #3      C7       37  37  10   3     0     179.999     0.000   0.000   6.000   0.000
 C4   C5 #8      N1 #3      C8       37  37  10   1     0      -0.002     0.000   0.000   6.000   0.000
 C5   N1 #3      C8 #11     H11      37  10   1   5     0     -60.233     0.000   0.000   0.000   0.300
 C5   N1 #3      C8 #11     H22      37  10   1   5     0      60.235     0.000   0.000   0.000   0.300
 C5   N1 #3      C8 #11     H33      37  10   1   5     0     179.998     0.000   0.000   0.000   0.300
 C5   C4 #7      C3 #6      H3       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #9      S1 #1      C7       37  37  15   3     0       0.000     0.000   0.000   1.300   0.000
 C5   C6 #9      C1 #4      H1       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C6   C1 #4      C2 #5      H2       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C6   C5 #8      N1 #3      C7       37  37  10   3     0       0.000     0.000   0.000   6.000   0.000
 C6   C5 #8      N1 #3      C8       37  37  10   1     0     179.999     0.000   0.000   6.000   0.000
 C6   C5 #8      C4 #7      H4       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   N1 #3      C8 #11     H11       3  10   1   5     0     119.766     0.520  -2.099   1.363   0.021
 C7   N1 #3      C8 #11     H22       3  10   1   5     0    -119.766     0.520  -2.099   1.363   0.021
 C7   N1 #3      C8 #11     H33       3  10   1   5     0      -0.003    -2.078  -2.099   1.363   0.021
 H1   C1 #4      C2 #5      H2        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C3 #6      C4 #7      H4        5  37  37   5     0      -0.007     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.5048


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -8.718    16.165    32.383   -16.218   -23.844    -1.039

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      N1 #3       3.640   -0.014    0.260   -0.274    4.830  4.055  0.068 
 C2 #5      S1 #1       4.088   -0.121    0.243   -0.364    2.189  4.286  0.134 
 C2 #5      N1 #3       4.178   -0.065    0.046   -0.112    5.621  4.055  0.068 
 C3 #6      S1 #1       4.521   -0.121    0.067   -0.188    2.643  4.286  0.134 
 C3 #6      N1 #3       3.737   -0.042    0.189   -0.231    4.706  4.055  0.068 
 C4 #7      S1 #1       3.946   -0.082    0.376   -0.458    2.267  4.286  0.134 
 C4 #7      C1 #4       2.823    3.586    5.322   -1.737    1.950  4.193  0.068 
 C5 #8      O1 #2       3.533   -0.018    0.220   -0.238   -4.635  3.916  0.061 
 C5 #8      C2 #5       2.777    4.205    6.132   -1.927   -1.546  4.193  0.068 
 C6 #9      O1 #2       3.738   -0.055    0.110   -0.165   -3.804  3.916  0.061 
 C6 #9      C3 #6       2.766    4.377    6.355   -1.978   -1.347  4.193  0.068 
 C7 #10     C1 #4       3.915   -0.061    0.118   -0.179   -7.264  4.095  0.067 
 C7 #10     C4 #7       3.689   -0.018    0.246   -0.264   -7.703  4.095  0.067 
 C8 #11     S1 #1       3.992   -0.117    0.229   -0.346   -4.484  4.180  0.128 
 C8 #11     O1 #2       2.909    0.639    1.326   -0.687  -14.397  3.747  0.067 
 C8 #11     C3 #6       4.412   -0.055    0.024   -0.079   -3.350  4.075  0.067 
 C8 #11     C4 #7       3.019    1.212    2.138   -0.926   -3.653  4.075  0.067 
 C8 #11     C6 #9       3.700   -0.027    0.222   -0.250    2.023  4.075  0.067 
 H1 #12     S1 #1       3.062    0.403    0.851   -0.448   -2.911  3.929  0.044 
 H1 #12     C3 #6       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H1 #12     C4 #7       3.909   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H1 #12     C5 #8       3.412   -0.006    0.092   -0.098    1.263  3.793  0.025 
 H2 #13     C4 #7       3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H2 #13     C5 #8       3.865   -0.024    0.019   -0.043    1.488  3.793  0.025 
 H2 #13     C6 #9       3.379   -0.001    0.103   -0.104    1.106  3.793  0.025 
 H2 #13     H1 #12      2.490    0.049    0.185   -0.136    2.206  2.970  0.022 
 H3 #14     C1 #4       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H3 #14     C5 #8       3.385   -0.002    0.101   -0.103    1.273  3.793  0.025 
 H3 #14     C6 #9       3.854   -0.024    0.020   -0.044    1.295  3.793  0.025 
 H3 #14     H2 #13      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H4 #15     N1 #3       2.810    0.224    0.501   -0.277   -6.231  3.563  0.030 
 H4 #15     C1 #4       3.908   -0.024    0.017   -0.040   -1.888  3.793  0.025 
 H4 #15     C2 #5       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #15     C6 #9       3.411   -0.006    0.092   -0.098    1.096  3.793  0.025 
 H4 #15     C8 #11      2.774    0.300    0.603   -0.303    5.293  3.599  0.028 
 H4 #15     H3 #14      2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H11 #16    C4 #7       3.002    0.175    0.399   -0.224    0.000  3.793  0.025 
 H11 #16    C5 #8       2.800    0.469    0.820   -0.350    0.000  3.793  0.025 
 H11 #16    C6 #9       4.064   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H11 #16    C7 #10      3.181    0.012    0.142   -0.130    0.000  3.633  0.027 
 H11 #16    H4 #15      2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H22 #17    C4 #7       3.002    0.175    0.399   -0.224    0.000  3.793  0.025 
 H22 #17    C5 #8       2.800    0.469    0.820   -0.350    0.000  3.793  0.025 
 H22 #17    C6 #9       4.064   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H22 #17    C7 #10      3.181    0.012    0.142   -0.130    0.000  3.633  0.027 
 H22 #17    H4 #15      2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H33 #18    S1 #1       4.311   -0.035    0.013   -0.048    0.000  3.929  0.044 
 H33 #18    O1 #2       2.509    0.431    0.842   -0.411    0.000  3.280  0.036 
 H33 #18    C5 #8       3.406   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H33 #18    C7 #10      2.576    0.842    1.347   -0.506    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COSSEI
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    C1 #3        41    N1 #4        10
 C2 #5         1    H1 #6        28    H21 #7        5    H22 #8        5
 C2A #9        1    N1A #10      10    H21A #11      5    H22A #12      5
 C1A #13      41    H1A #14      28    S1A #15      72    S2A #16      72
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   C1 #3       CS2M   N1 #4       NC=S
 C2 #5       CR     H1 #6       HNCS   H21 #7      HC     H22 #8      HC  
 C2A #9      CR     N1A #10     NC=S   H21A #11    HC     H22A #12    HC  
 C1A #13     CS2M   H1A #14     HNCS   S1A #15     S2CM   S2A #16     S2CM
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    C1 #3      0.796    N1 #4     -0.966
 C2 #5      0.300    H1 #6      0.370    H21 #7     0.000    H22 #8     0.000
 C2A #9     0.300    N1A #10   -0.966    H21A #11   0.000    H22A #12   0.000
 C1A #13    0.796    H1A #14    0.370    S1A #15   -0.750    S2A #16   -0.750
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    C1 #3      0.000    N1 #4      0.000
 C2 #5      0.000    H1 #6      0.000    H21 #7     0.000    H22 #8     0.000
 C2A #9     0.000    N1A #10    0.000    H21A #11   0.000    H22A #12   0.000
 C1A #13    0.000    H1A #14    0.000    S1A #15   -0.500    S2A #16   -0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -73.95317
 
 Bond Stretching          1.00930
 Angle Bending           14.74405
 Out-of-Plane Bending    -0.35923
 Stretch-Bend            -0.56366
 Bond Torsion
     Rotatable Bonds     -0.35389
     Ring Bonds           0.00000
     Total Torsion       -0.35389
 Nonbonded
     vdW Repulsion       26.21834
     vdW Attraction     -15.15227
     Net vdW             11.06607
 Electrostatic          -99.49581
 
     RMS gradient =  1.85E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         72   41     0      1.688    1.678    0.010     0.034     4.519
 S2 #2      C1 #3         72   41     0      1.700    1.678    0.022     0.146     4.519
 C1 #3      N1 #4         41   10     0      1.332    1.325    0.007     0.024     7.466
 N1 #4      C2 #5         10    1     0      1.457    1.436    0.021     0.140     4.664
 N1 #4      H1 #6         10   28     0      1.010    1.015   -0.005     0.011     6.663
 C2 #5      H21 #7         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #5      H22 #8         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #5      C2A #9         1    1     0      1.540    1.508    0.032     0.290     4.258
 C2A #9     N1A #10        1   10     0      1.457    1.436    0.021     0.140     4.664
 C2A #9     H21A #11       1    5     0      1.096    1.093    0.003     0.002     4.766
 C2A #9     H22A #12       1    5     0      1.096    1.093    0.003     0.002     4.766
 N1A #10    C1A #13       10   41     0      1.332    1.325    0.007     0.025     7.466
 N1A #10    H1A #14       10   28     0      1.010    1.015   -0.005     0.011     6.663
 C1A #13    S1A #15       41   72     0      1.688    1.678    0.010     0.034     4.519
 C1A #13    S2A #16       41   72     0      1.700    1.678    0.022     0.146     4.519

      TOTAL BOND STRAIN ENERGY =     1.0093


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C1 #3      S2    72   41   72    0     123.811    130.128     -6.317      0.833      0.912
 S1   C1 #3      N1    72   41   10    0     124.401    121.240      3.161      0.223      1.039
 S2   C1 #3      N1    72   41   10    0     111.777    121.240     -9.463      2.174      1.039
 C1   N1 #4      C2    41   10    1    0     126.467    118.033      8.434      1.513      1.031
 C1   N1 #4      H1    41   10   28    0     117.330    128.067    -10.737      1.521      0.560
 C2   N1 #4      H1     1   10   28    0     114.715    120.066     -5.351      0.359      0.552
 N1   C2 #5      H21   10    1    5    0     105.415    107.646     -2.231      0.082      0.740
 N1   C2 #5      H22   10    1    5    0     110.240    107.646      2.594      0.107      0.740
 N1   C2 #5      C2A   10    1    1    0     114.141    109.960      4.181      0.391      1.050
 H21  C2 #5      H22    5    1    5    0     105.576    108.836     -3.260      0.123      0.516
 H21  C2 #5      C2A    5    1    1    0     109.191    110.549     -1.358      0.026      0.636
 H22  C2 #5      C2A    5    1    1    0     111.725    110.549      1.176      0.019      0.636
 C2   C2A #9     N1A    1    1   10    0     114.140    109.960      4.180      0.390      1.050
 C2   C2A #9     H21A   1    1    5    0     109.191    110.549     -1.358      0.026      0.636
 C2   C2A #9     H22A   1    1    5    0     111.724    110.549      1.175      0.019      0.636
 N1A  C2A #9     H21A  10    1    5    0     105.415    107.646     -2.231      0.082      0.740
 N1A  C2A #9     H22A  10    1    5    0     110.241    107.646      2.595      0.107      0.740
 H21A C2A #9     H22A   5    1    5    0     105.576    108.836     -3.260      0.123      0.516
 C2A  N1A #10    C1A    1   10   41    0     126.467    118.033      8.434      1.513      1.031
 C2A  N1A #10    H1A    1   10   28    0     114.716    120.066     -5.350      0.359      0.552
 C1A  N1A #10    H1A   41   10   28    0     117.330    128.067    -10.737      1.521      0.560
 N1A  C1A #13    S1A   10   41   72    0     124.401    121.240      3.161      0.223      1.039
 N1A  C1A #13    S2A   10   41   72    0     111.777    121.240     -9.463      2.175      1.039
 S1A  C1A #13    S2A   72   41   72    0     123.810    130.128     -6.318      0.833      0.912

     TOTAL ANGLE STRAIN ENERGY =    14.7441


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C1 #3      S2    72   41   72    0     123.811     -6.317      0.010     -0.082      0.500
 S2   C1 #3      S1    72   41   72    0     123.811     -6.317      0.022     -0.172      0.500
 S1   C1 #3      N1    72   41   10    0     124.401      3.161      0.010      0.041      0.500
 N1   C1 #3      S1    10   41   72    0     124.401      3.161      0.007      0.016      0.300
 S2   C1 #3      N1    72   41   10    0     111.777     -9.463      0.022     -0.257      0.500
 N1   C1 #3      S2    10   41   72    0     111.777     -9.463      0.007     -0.048      0.300
 C1   N1 #4      C2    41   10    1    0     126.467      8.434      0.007      0.043      0.300
 C2   N1 #4      C1     1   10   41    0     126.467      8.434      0.021      0.133      0.300
 C1   N1 #4      H1    41   10   28    0     117.330    -10.737      0.007     -0.055      0.300
 H1   N1 #4      C1    28   10   41    0     117.330    -10.737     -0.005      0.013      0.100
 C2   N1 #4      H1     1   10   28    0     114.715     -5.351      0.021     -0.043      0.155
 H1   N1 #4      C2    28   10    1    0     114.715     -5.351     -0.005     -0.003     -0.051
 N1   C2 #5      H21   10    1    5    0     105.415     -2.231      0.021     -0.031      0.261
 H21  C2 #5      N1     5    1   10    0     105.415     -2.231      0.003     -0.001      0.043
 N1   C2 #5      H22   10    1    5    0     110.240      2.594      0.021      0.036      0.261
 H22  C2 #5      N1     5    1   10    0     110.240      2.594      0.003      0.001      0.043
 N1   C2 #5      C2A   10    1    1    0     114.141      4.181      0.021      0.074      0.338
 C2A  C2 #5      N1     1    1   10    0     114.141      4.181      0.032      0.062      0.187
 H21  C2 #5      H22    5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 H22  C2 #5      H21    5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 H21  C2 #5      C2A    5    1    1    0     109.191     -1.358      0.003     -0.001      0.070
 C2A  C2 #5      H21    1    1    5    0     109.191     -1.358      0.032     -0.025      0.227
 H22  C2 #5      C2A    5    1    1    0     111.725      1.176      0.003      0.001      0.070
 C2A  C2 #5      H22    1    1    5    0     111.725      1.176      0.032      0.021      0.227
 C2   C2A #9     N1A    1    1   10    0     114.140      4.180      0.032      0.062      0.187
 N1A  C2A #9     C2    10    1    1    0     114.140      4.180      0.021      0.074      0.338
 C2   C2A #9     H21A   1    1    5    0     109.191     -1.358      0.032     -0.025      0.227
 H21A C2A #9     C2     5    1    1    0     109.191     -1.358      0.003     -0.001      0.070
 C2   C2A #9     H22A   1    1    5    0     111.724      1.175      0.032      0.021      0.227
 H22A C2A #9     C2     5    1    1    0     111.724      1.175      0.003      0.001      0.070
 N1A  C2A #9     H21A  10    1    5    0     105.415     -2.231      0.021     -0.031      0.261
 H21A C2A #9     N1A    5    1   10    0     105.415     -2.231      0.003     -0.001      0.043
 N1A  C2A #9     H22A  10    1    5    0     110.241      2.595      0.021      0.036      0.261
 H22A C2A #9     N1A    5    1   10    0     110.241      2.595      0.003      0.001      0.043
 H21A C2A #9     H22A   5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 H22A C2A #9     H21A   5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 C2A  N1A #10    C1A    1   10   41    0     126.467      8.434      0.021      0.133      0.300
 C1A  N1A #10    C2A   41   10    1    0     126.467      8.434      0.007      0.043      0.300
 C2A  N1A #10    H1A    1   10   28    0     114.716     -5.350      0.021     -0.043      0.155
 H1A  N1A #10    C2A   28   10    1    0     114.716     -5.350     -0.005     -0.003     -0.051
 C1A  N1A #10    H1A   41   10   28    0     117.330    -10.737      0.007     -0.055      0.300
 H1A  N1A #10    C1A   28   10   41    0     117.330    -10.737     -0.005      0.013      0.100
 N1A  C1A #13    S1A   10   41   72    0     124.401      3.161      0.007      0.016      0.300
 S1A  C1A #13    N1A   72   41   10    0     124.401      3.161      0.010      0.041      0.500
 N1A  C1A #13    S2A   10   41   72    0     111.777     -9.463      0.007     -0.049      0.300
 S2A  C1A #13    N1A   72   41   10    0     111.777     -9.463      0.022     -0.257      0.500
 S1A  C1A #13    S2A   72   41   72    0     123.810     -6.318      0.010     -0.082      0.500
 S2A  C1A #13    S1A   72   41   72    0     123.810     -6.318      0.022     -0.172      0.500

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5637


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   N1 #4         72 41 72 10         1.127       0.005      0.180
 S1   C1   N1   S2 #2         72 41 10 72        -1.135       0.005      0.180
 S2   C1   N1   S1 #1         72 41 10 72         1.009       0.004      0.180
 C1   N1   C2   H1 #6         41 10  1 28        13.044      -0.075     -0.020
 C1   N1   H1   C2 #5         41 10 28  1       -11.789      -0.061     -0.020
 C2   N1   H1   C1 #3          1 10 28 41        11.526      -0.058     -0.020
 C2A  N1A  C1A  H1A #14        1 10 41 28        13.041      -0.075     -0.020
 C2A  N1A  H1A  C1A #13        1 10 28 41       -11.524      -0.058     -0.020
 C1A  N1A  H1A  C2A #9        41 10 28  1        11.787      -0.061     -0.020
 N1A  C1A  S1A  S2A #16       10 41 72 72        -1.136       0.005      0.180
 N1A  C1A  S2A  S1A #15       10 41 72 72         1.009       0.004      0.180
 S1A  C1A  S2A  N1A #10       72 41 72 10        -1.128       0.005      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3592


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #3      N1 #4      C2       72  41  10   1     0     -11.782     0.250   0.000   6.000   0.000
 S1   C1 #3      N1 #4      H1       72  41  10  28     0    -177.065     0.016   0.000   6.000   0.000
 S2   C1 #3      N1 #4      C2       72  41  10   1     0     169.440     0.202   0.000   6.000   0.000
 S2   C1 #3      N1 #4      H1       72  41  10  28     0       4.158     0.032   0.000   6.000   0.000
 C1   N1 #4      C2 #5      H21      41  10   1   5     0     162.065     0.205   0.000   0.000   1.000
 C1   N1 #4      C2 #5      H22      41  10   1   5     0      48.579     0.087   0.000   0.000   1.000
 C1   N1 #4      C2 #5      C2A      41  10   1   1     0     -78.117     0.209   0.000   0.000   1.000
 N1   C2 #5      C2A #9     N1A      10   1   1  10     0     180.000     0.000   0.000   0.000   0.300
 N1   C2 #5      C2A #9     H21A     10   1   1   5     0      62.327     0.002   0.000   0.000   0.427
 N1   C2 #5      C2A #9     H22A     10   1   1   5     0     -54.079     0.010   0.000   0.000   0.427
 C2   C2A #9     N1A #10    C1A       1   1  10  41     0      78.118     0.209   0.000   0.000   1.000
 C2   C2A #9     N1A #10    H1A       1   1  10  28     0     -87.498     0.050   0.552  -0.380   0.326
 H1   N1 #4      C2 #5      H21      28  10   1   5     0     -32.321    -0.448  -0.616   0.000   0.274
 H1   N1 #4      C2 #5      H22      28  10   1   5     0    -145.807     0.114  -0.616   0.000   0.274
 H1   N1 #4      C2 #5      C2A      28  10   1   1     0      87.497     0.050   0.552  -0.380   0.326
 H21  C2 #5      C2A #9     N1A       5   1   1  10     0     -62.328     0.002   0.000   0.000   0.427
 H21  C2 #5      C2A #9     H21A      5   1   1   5     0     180.000     0.000   0.284  -1.386   0.314
 H21  C2 #5      C2A #9     H22A      5   1   1   5     0      63.594    -0.904   0.284  -1.386   0.314
 H22  C2 #5      C2A #9     N1A       5   1   1  10     0      54.079     0.010   0.000   0.000   0.427
 H22  C2 #5      C2A #9     H21A      5   1   1   5     0     -63.594    -0.904   0.284  -1.386   0.314
 H22  C2 #5      C2A #9     H22A      5   1   1   5     0    -180.000     0.000   0.284  -1.386   0.314
 C2A  N1A #10    C1A #13    S1A       1  10  41  72     0      11.782     0.250   0.000   6.000   0.000
 C2A  N1A #10    C1A #13    S2A       1  10  41  72     0    -169.441     0.201   0.000   6.000   0.000
 H21A C2A #9     N1A #10    C1A       5   1  10  41     0    -162.064     0.205   0.000   0.000   1.000
 H21A C2A #9     N1A #10    H1A       5   1  10  28     0      32.320    -0.448  -0.616   0.000   0.274
 H22A C2A #9     N1A #10    C1A       5   1  10  41     0     -48.577     0.087   0.000   0.000   1.000
 H22A C2A #9     N1A #10    H1A       5   1  10  28     0     145.806     0.114  -0.616   0.000   0.274
 H1A  N1A #10    C1A #13    S1A      28  10  41  72     0     177.068     0.016   0.000   6.000   0.000
 H1A  N1A #10    C1A #13    S2A      28  10  41  72     0      -4.156     0.032   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.3539


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -88.784    11.066    26.218   -15.152   -99.496    -0.354

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      S1 #1       3.170    2.932    4.857   -1.926  -17.407  4.393  0.117 
 C2 #5      S2 #2       3.937   -0.020    0.458   -0.477  -14.060  4.393  0.117 
 H1 #6      S2 #2       2.521    0.026    0.170   -0.144  -26.878  2.924  0.028 
 H21 #7     S1 #1       4.170   -0.037    0.039   -0.076    0.000  4.182  0.037 
 H21 #7     S2 #2       4.523   -0.031    0.014   -0.045    0.000  4.182  0.037 
 H21 #7     C1 #3       3.296   -0.011    0.093   -0.104    0.000  3.633  0.027 
 H21 #7     H1 #6       2.243    0.117    0.292   -0.175    0.000  2.792  0.021 
 H22 #8     S1 #1       2.918    1.372    2.136   -0.765    0.000  4.182  0.037 
 H22 #8     S2 #2       4.380   -0.035    0.021   -0.055    0.000  4.182  0.037 
 H22 #8     C1 #3       2.766    0.350    0.671   -0.321    0.000  3.633  0.027 
 H22 #8     H1 #6       2.926   -0.020    0.012   -0.031    0.000  2.792  0.021 
 C2A #9     S1 #1       3.720    0.204    0.894   -0.690  -19.827  4.393  0.117 
 C2A #9     S2 #2       4.644   -0.105    0.057   -0.162  -15.922  4.393  0.117 
 C2A #9     C1 #3       3.284    0.201    0.659   -0.458   17.844  3.961  0.068 
 C2A #9     H1 #6       3.000   -0.018    0.100   -0.117    9.067  3.276  0.033 
 N1A #10    S1 #1       4.775   -0.095    0.038   -0.133   49.868  4.379  0.118 
 N1A #10    N1 #4       3.812   -0.071    0.093   -0.165   60.192  3.890  0.072 
 N1A #10    H21 #7      2.791    0.250    0.539   -0.290    0.000  3.563  0.030 
 N1A #10    H22 #8      2.770    0.280    0.584   -0.304    0.000  3.563  0.030 
 H21A #11   S1 #1       3.163    0.520    0.977   -0.457    0.000  4.182  0.037 
 H21A #11   S2 #2       4.485   -0.032    0.015   -0.047    0.000  4.182  0.037 
 H21A #11   C1 #3       3.104    0.037    0.190   -0.153    0.000  3.633  0.027 
 H21A #11   N1 #4       2.791    0.250    0.539   -0.290    0.000  3.563  0.030 
 H21A #11   H21 #7      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H21A #11   H22 #8      2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 H22A #12   S1 #1       4.361   -0.035    0.022   -0.057    0.000  4.182  0.037 
 H22A #12   C1 #3       3.604   -0.027    0.030   -0.058    0.000  3.633  0.027 
 H22A #12   N1 #4       2.770    0.280    0.584   -0.304    0.000  3.563  0.030 
 H22A #12   H1 #6       2.909   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H22A #12   H21 #7      2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 H22A #12   H22 #8      3.110   -0.020    0.012   -0.032    0.000  2.970  0.022 
 C1A #13    C2 #5       3.284    0.201    0.659   -0.458   17.844  3.961  0.068 
 C1A #13    H21 #7      3.104    0.037    0.190   -0.153    0.000  3.633  0.027 
 C1A #13    H22 #8      3.604   -0.027    0.030   -0.058    0.000  3.633  0.027 
 C1A #13    H21A #11    3.296   -0.011    0.093   -0.104    0.000  3.633  0.027 
 C1A #13    H22A #12    2.766    0.350    0.671   -0.321    0.000  3.633  0.027 
 H1A #14    C2 #5       3.000   -0.018    0.100   -0.117    9.067  3.276  0.033 
 H1A #14    H22 #8      2.909   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H1A #14    H21A #11    2.243    0.117    0.292   -0.175    0.000  2.792  0.021 
 H1A #14    H22A #12    2.926   -0.020    0.012   -0.031    0.000  2.792  0.021 
 S1A #15    N1 #4       4.775   -0.095    0.038   -0.133   49.867  4.379  0.118 
 S1A #15    C2 #5       3.720    0.204    0.894   -0.690  -19.827  4.393  0.117 
 S1A #15    H21 #7      3.163    0.520    0.977   -0.457    0.000  4.182  0.037 
 S1A #15    H22 #8      4.362   -0.035    0.022   -0.057    0.000  4.182  0.037 
 S1A #15    C2A #9      3.170    2.932    4.857   -1.925  -17.407  4.393  0.117 
 S1A #15    H21A #11    4.170   -0.037    0.039   -0.076    0.000  4.182  0.037 
 S1A #15    H22A #12    2.918    1.371    2.136   -0.765    0.000  4.182  0.037 
 S2A #16    C2 #5       4.644   -0.105    0.057   -0.162  -15.922  4.393  0.117 
 S2A #16    H21 #7      4.485   -0.032    0.015   -0.047    0.000  4.182  0.037 
 S2A #16    C2A #9      3.937   -0.020    0.458   -0.478  -14.060  4.393  0.117 
 S2A #16    H21A #11    4.523   -0.031    0.014   -0.045    0.000  4.182  0.037 
 S2A #16    H22A #12    4.380   -0.035    0.021   -0.055    0.000  4.182  0.037 
 S2A #16    H1A #14     2.521    0.026    0.170   -0.144  -26.878  2.924  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COSWIQ

 RING  1 HAS   1 SUBRINGS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C2 #2         3    C3 #3         2    C4 #4         2
 C5 #5         2    C6 #6         2    C7 #7         2    C8 #8         2
 O9 #9         6    C10 #10       1    C11 #11       4    N12 #12      42
 C13 #13       2    C14 #14       2    H3 #15        5    H4 #16        5
 H6 #17        5    H7 #18        5    H101 #19      5    H102 #20      5
 H103 #21      5    H13 #22       5    H1 #23        5    H2 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C2 #2       C=N    C3 #3       C=C    C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    C7 #7       C=C    C8 #8       C=C 
 O9 #9       OC=N   C10 #10     CR     C11 #11     CSP    N12 #12     NSP 
 C13 #13     C=C    C14 #14     C=C    H3 #15      HC     H4 #16      HC  
 H6 #17      HC     H7 #18      HC     H101 #19    HC     H102 #20    HC  
 H103 #21    HC     H13 #22     HC     H1 #23      HC     H2 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.621    C2 #2      0.586    C3 #3     -0.136    C4 #4     -0.150
 C5 #5      0.065    C6 #6     -0.150    C7 #7     -0.150    C8 #8      0.171
 O9 #9     -0.430    C10 #10    0.280    C11 #11    0.492    N12 #12   -0.557
 C13 #13   -0.150    C14 #14   -0.300    H3 #15     0.150    H4 #16     0.150
 H6 #17     0.150    H7 #18     0.150    H101 #19   0.000    H102 #20   0.000
 H103 #21   0.000    H13 #22    0.150    H1 #23     0.150    H2 #24     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 O9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    H3 #15     0.000    H4 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H101 #19   0.000    H102 #20   0.000
 H103 #21   0.000    H13 #22    0.000    H1 #23     0.000    H2 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.25872
 
 Bond Stretching          1.40799
 Angle Bending            9.31062
 Out-of-Plane Bending     0.07398
 Stretch-Bend             0.10760
 Bond Torsion
     Rotatable Bonds      0.31430
     Ring Bonds          13.67026
     Total Torsion       13.98456
 Nonbonded
     vdW Repulsion       48.24264
     vdW Attraction     -25.97256
     Net vdW             22.27009
 Electrostatic          -19.89613
 
     RMS gradient =  2.54E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2          9    3     0      1.287    1.290   -0.003     0.009    10.077
 N1 #1      C8 #8          9    2     1      1.372    1.360    0.012     0.064     6.385
 C2 #2      C3 #3          3    2     1      1.479    1.468    0.011     0.036     4.565
 C2 #2      O9 #9          3    6     0      1.362    1.355    0.007     0.018     5.801
 C3 #3      C4 #4          2    2     0      1.342    1.333    0.009     0.051     9.505
 C3 #3      H3 #15         2    5     0      1.083    1.083    0.000     0.000     5.170
 C4 #4      C5 #5          2    2     1      1.456    1.430    0.026     0.243     5.310
 C4 #4      H4 #16         2    5     0      1.089    1.083    0.006     0.014     5.170
 C5 #5      C6 #6          2    2     0      1.348    1.333    0.015     0.143     9.505
 C5 #5      C11 #11        2    4     1      1.431    1.415    0.016     0.107     5.657
 C6 #6      C7 #7          2    2     1      1.450    1.430    0.020     0.146     5.310
 C6 #6      H6 #17         2    5     0      1.090    1.083    0.007     0.018     5.170
 C7 #7      C8 #8          2    2     0      1.347    1.333    0.014     0.129     9.505
 C7 #7      H7 #18         2    5     0      1.088    1.083    0.005     0.010     5.170
 C8 #8      C13 #13        2    2     1      1.459    1.430    0.029     0.299     5.310
 O9 #9      C10 #10        6    1     0      1.432    1.418    0.014     0.066     5.047
 C10 #10    H101 #19       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #10    H102 #20       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #10    H103 #21       1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #11    N12 #12        4   42     0      1.161    1.160    0.001     0.001    16.582
 C13 #13    C14 #14        2    2     0      1.341    1.333    0.008     0.042     9.505
 C13 #13    H13 #22        2    5     0      1.088    1.083    0.005     0.010     5.170
 C14 #14    H1 #23         2    5     0      1.085    1.083    0.002     0.002     5.170
 C14 #14    H2 #24         2    5     0      1.085    1.083    0.002     0.001     5.170

      TOTAL BOND STRAIN ENERGY =     1.4080


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8     3    9    2    1     119.158    109.856      9.302      2.203      1.242
 N1   C2 #2      C3     9    3    2    1     132.020    122.253      9.767      1.619      0.831
 N1   C2 #2      O9     9    3    6    0     122.228    119.478      2.750      0.207      1.275
 C3   C2 #2      O9     2    3    6    1     105.752    106.510     -0.758      0.012      0.932
 C2   C3 #3      C4     3    2    2    1     122.029    111.297     10.732      1.273      0.545
 C2   C3 #3      H3     3    2    5    1     116.101    117.291     -1.190      0.015      0.487
 C4   C3 #3      H3     2    2    5    0     121.668    121.004      0.664      0.005      0.535
 C3   C4 #4      C5     2    2    2    1     126.276    121.550      4.726      0.354      0.747
 C3   C4 #4      H4     2    2    5    0     118.181    121.004     -2.823      0.095      0.535
 C5   C4 #4      H4     2    2    5    1     115.501    118.442     -2.941      0.090      0.463
 C4   C5 #5      C6     2    2    2    1     123.876    121.550      2.326      0.087      0.747
 C4   C5 #5      C11    2    2    4    2     116.920    119.794     -2.874      0.164      0.889
 C6   C5 #5      C11    2    2    4    1     119.070    121.053     -1.983      0.079      0.902
 C5   C6 #6      C7     2    2    2    1     125.771    121.550      4.221      0.283      0.747
 C5   C6 #6      H6     2    2    5    0     119.842    121.004     -1.162      0.016      0.535
 C7   C6 #6      H6     2    2    5    1     114.274    118.442     -4.168      0.181      0.463
 C6   C7 #7      C8     2    2    2    1     126.169    121.550      4.619      0.338      0.747
 C6   C7 #7      H7     2    2    5    1     114.063    118.442     -4.379      0.201      0.463
 C8   C7 #7      H7     2    2    5    0     119.748    121.004     -1.256      0.019      0.535
 N1   C8 #8      C7     9    2    2    1     124.841    123.536      1.305      0.036      0.960
 N1   C8 #8      C13    9    2    2    2     115.203    116.273     -1.070      0.026      1.045
 C7   C8 #8      C13    2    2    2    1     119.760    121.550     -1.790      0.053      0.747
 C2   O9 #9      C10    3    6    1    0     116.010    108.055      7.955      1.209      0.923
 O9   C10 #10    H101   6    1    5    0     107.887    108.577     -0.690      0.008      0.781
 O9   C10 #10    H102   6    1    5    0     110.484    108.577      1.907      0.061      0.781
 O9   C10 #10    H103   6    1    5    0     110.552    108.577      1.975      0.066      0.781
 H101 C10 #10    H102   5    1    5    0     108.387    108.836     -0.449      0.002      0.516
 H101 C10 #10    H103   5    1    5    0     108.370    108.836     -0.466      0.002      0.516
 H102 C10 #10    H103   5    1    5    0     111.055    108.836      2.219      0.055      0.516
 C5   C11 #11    N12    2    4   42    1     179.197    180.000     -0.803      0.007      0.474
 C8   C13 #13    C14    2    2    2    1     125.967    121.550      4.417      0.310      0.747
 C8   C13 #13    H13    2    2    5    1     116.548    118.442     -1.894      0.037      0.463
 C14  C13 #13    H13    2    2    5    0     117.486    121.004     -3.518      0.149      0.535
 C13  C14 #14    H1     2    2    5    0     121.890    121.004      0.886      0.009      0.535
 C13  C14 #14    H2     2    2    5    0     120.733    121.004     -0.271      0.001      0.535
 H1   C14 #14    H2     5    2    5    0     117.375    119.523     -2.148      0.037      0.365

     TOTAL ANGLE STRAIN ENERGY =     9.3106


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8     3    9    2    1     119.158      9.302     -0.003     -0.024      0.300
 C8   N1 #1      C2     2    9    3    1     119.158      9.302      0.012      0.083      0.300
 N1   C2 #2      C3     9    3    2    1     132.020      9.767     -0.003     -0.051      0.610
 C3   C2 #2      N1     2    3    9    1     132.020      9.767      0.011      0.059      0.227
 N1   C2 #2      O9     9    3    6    0     122.228      2.750     -0.003     -0.007      0.300
 O9   C2 #2      N1     6    3    9    0     122.228      2.750      0.007      0.014      0.300
 C3   C2 #2      O9     2    3    6    1     105.752     -0.758      0.011     -0.009      0.429
 O9   C2 #2      C3     6    3    2    1     105.752     -0.758      0.007     -0.006      0.473
 C2   C3 #3      C4     3    2    2    2     122.029     10.732      0.011      0.032      0.112
 C4   C3 #3      C2     2    2    3    2     122.029     10.732      0.009      0.036      0.155
 C2   C3 #3      H3     3    2    5    1     116.101     -1.190      0.011     -0.008      0.264
 H3   C3 #3      C2     5    2    3    1     116.101     -1.190      0.000      0.000      0.156
 C4   C3 #3      H3     2    2    5    0     121.668      0.664      0.009      0.003      0.207
 H3   C3 #3      C4     5    2    2    0     121.668      0.664      0.000      0.000      0.157
 C3   C4 #4      C5     2    2    2    1     126.276      4.726      0.009      0.023      0.219
 C5   C4 #4      C3     2    2    2    1     126.276      4.726      0.026      0.077      0.250
 C3   C4 #4      H4     2    2    5    0     118.181     -2.823      0.009     -0.013      0.207
 H4   C4 #4      C3     5    2    2    0     118.181     -2.823      0.006     -0.007      0.157
 C5   C4 #4      H4     2    2    5    1     115.501     -2.941      0.026     -0.051      0.267
 H4   C4 #4      C5     5    2    2    1     115.501     -2.941      0.006     -0.007      0.159
 C4   C5 #5      C6     2    2    2    1     123.876      2.326      0.026      0.038      0.250
 C6   C5 #5      C4     2    2    2    1     123.876      2.326      0.015      0.019      0.219
 C4   C5 #5      C11    2    2    4    3     116.920     -2.874      0.026     -0.056      0.300
 C11  C5 #5      C4     4    2    2    3     116.920     -2.874      0.016     -0.036      0.300
 C6   C5 #5      C11    2    2    4    2     119.070     -1.983      0.015     -0.022      0.300
 C11  C5 #5      C6     4    2    2    2     119.070     -1.983      0.016     -0.025      0.300
 C5   C6 #6      C7     2    2    2    1     125.771      4.221      0.015      0.034      0.219
 C7   C6 #6      C5     2    2    2    1     125.771      4.221      0.020      0.053      0.250
 C5   C6 #6      H6     2    2    5    0     119.842     -1.162      0.015     -0.009      0.207
 H6   C6 #6      C5     5    2    2    0     119.842     -1.162      0.007     -0.003      0.157
 C7   C6 #6      H6     2    2    5    1     114.274     -4.168      0.020     -0.056      0.267
 H6   C6 #6      C7     5    2    2    1     114.274     -4.168      0.007     -0.012      0.159
 C6   C7 #7      C8     2    2    2    1     126.169      4.619      0.020      0.058      0.250
 C8   C7 #7      C6     2    2    2    1     126.169      4.619      0.014      0.035      0.219
 C6   C7 #7      H7     2    2    5    1     114.063     -4.379      0.020     -0.059      0.267
 H7   C7 #7      C6     5    2    2    1     114.063     -4.379      0.005     -0.009      0.159
 C8   C7 #7      H7     2    2    5    0     119.748     -1.256      0.014     -0.009      0.207
 H7   C7 #7      C8     5    2    2    0     119.748     -1.256      0.005     -0.003      0.157
 N1   C8 #8      C7     9    2    2    2     124.841      1.305      0.012      0.012      0.300
 C7   C8 #8      N1     2    2    9    2     124.841      1.305      0.014      0.014      0.300
 N1   C8 #8      C13    9    2    2    3     115.203     -1.070      0.012     -0.010      0.300
 C13  C8 #8      N1     2    2    9    3     115.203     -1.070      0.029     -0.023      0.300
 C7   C8 #8      C13    2    2    2    1     119.760     -1.790      0.014     -0.014      0.219
 C13  C8 #8      C7     2    2    2    1     119.760     -1.790      0.029     -0.032      0.250
 C2   O9 #9      C10    3    6    1    0     116.010      7.955      0.007      0.034      0.252
 C10  O9 #9      C2     1    6    3    0     116.010      7.955      0.014     -0.042     -0.153
 O9   C10 #10    H101   6    1    5    0     107.887     -0.690      0.014     -0.010      0.436
 H101 C10 #10    O9     5    1    6    0     107.887     -0.690      0.001      0.000      0.013
 O9   C10 #10    H102   6    1    5    0     110.484      1.907      0.014      0.028      0.436
 H102 C10 #10    O9     5    1    6    0     110.484      1.907      0.001      0.000      0.013
 O9   C10 #10    H103   6    1    5    0     110.552      1.975      0.014      0.029      0.436
 H103 C10 #10    O9     5    1    6    0     110.552      1.975      0.001      0.000      0.013
 H101 C10 #10    H102   5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 H102 C10 #10    H101   5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 H101 C10 #10    H103   5    1    5    0     108.370     -0.466      0.001      0.000      0.115
 H103 C10 #10    H101   5    1    5    0     108.370     -0.466      0.001      0.000      0.115
 H102 C10 #10    H103   5    1    5    0     111.055      2.219      0.001      0.001      0.115
 H103 C10 #10    H102   5    1    5    0     111.055      2.219      0.001      0.001      0.115
 C8   C13 #13    C14    2    2    2    1     125.967      4.417      0.029      0.080      0.250
 C14  C13 #13    C8     2    2    2    1     125.967      4.417      0.008      0.019      0.219
 C8   C13 #13    H13    2    2    5    1     116.548     -1.894      0.029     -0.037      0.267
 H13  C13 #13    C8     5    2    2    1     116.548     -1.894      0.005     -0.004      0.159
 C14  C13 #13    H13    2    2    5    0     117.486     -3.518      0.008     -0.014      0.207
 H13  C13 #13    C14    5    2    2    0     117.486     -3.518      0.005     -0.007      0.157
 C13  C14 #14    H1     2    2    5    0     121.890      0.886      0.008      0.004      0.207
 H1   C14 #14    C13    5    2    2    0     121.890      0.886      0.002      0.001      0.157
 C13  C14 #14    H2     2    2    5    0     120.733     -0.271      0.008     -0.001      0.207
 H2   C14 #14    C13    5    2    2    0     120.733     -0.271      0.002      0.000      0.157
 H1   C14 #14    H2     5    2    5    0     117.375     -2.148      0.002     -0.002      0.140
 H2   C14 #14    H1     5    2    5    0     117.375     -2.148      0.002     -0.001      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1076


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   C3   O9 #9          9  3  2  6         0.127       0.000      0.130
 N1   C2   O9   C3 #3          9  3  6  2        -0.112       0.000      0.130
 C3   C2   O9   N1 #1          2  3  6  9         0.098       0.000      0.130
 C2   C3   C4   H3 #15         3  2  2  5        -4.567       0.005      0.012
 C2   C3   H3   C4 #4          3  2  5  2         4.311       0.005      0.012
 C4   C3   H3   C2 #2          2  2  5  3        -4.549       0.005      0.012
 C3   C4   C5   H4 #16         2  2  2  5        -2.172       0.001      0.013
 C3   C4   H4   C5 #5          2  2  5  2         1.987       0.001      0.013
 C5   C4   H4   C3 #3          2  2  5  2        -1.940       0.001      0.013
 C4   C5   C6   C11 #11        2  2  2  4         3.804       0.006      0.020
 C4   C5   C11  C6 #6          2  2  4  2        -3.542       0.005      0.020
 C6   C5   C11  C4 #4          2  2  4  2         3.613       0.006      0.020
 C5   C6   C7   H6 #17         2  2  2  5         3.550       0.004      0.013
 C5   C6   H6   C7 #7          2  2  5  2        -3.320       0.003      0.013
 C7   C6   H6   C5 #5          2  2  5  2         3.159       0.003      0.013
 C6   C7   C8   H7 #18         2  2  2  5        -1.500       0.001      0.013
 C6   C7   H7   C8 #8          2  2  5  2         1.326       0.001      0.013
 C8   C7   H7   C6 #6          2  2  5  2        -1.394       0.001      0.013
 N1   C8   C7   C13 #13        9  2  2  2         4.634       0.009      0.020
 N1   C8   C13  C7 #7          9  2  2  2        -4.202       0.008      0.020
 C7   C8   C13  N1 #1          2  2  2  9         4.380       0.008      0.020
 C8   C13  C14  H13 #22        2  2  2  5         0.074       0.000      0.013
 C8   C13  H13  C14 #14        2  2  5  2        -0.067       0.000      0.013
 C14  C13  H13  C8 #8          2  2  5  2         0.067       0.000      0.013
 C13  C14  H1   H2 #24         2  2  5  5        -0.499       0.000      0.006
 C13  C14  H2   H1 #23         2  2  5  5         0.492       0.000      0.006
 H1   C14  H2   C13 #13        5  2  5  2        -0.477       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0740


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4        9   3   2   2     1      61.932     1.398   0.296   1.514   0.481
 N1   C2 #2      C3 #3      H3        9   3   2   5     1    -123.155     0.532  -0.290   1.519  -0.470
 N1   C2 #2      O9 #9      C10       9   3   6   1     0      -1.492     0.004   0.000   5.500   0.000
 N1   C8 #8      C7 #7      C6        9   2   2   2     0       4.362     0.069   0.000  12.000   0.000
 N1   C8 #8      C7 #7      H7        9   2   2   5     0    -173.911     0.135   0.000  12.000   0.000
 N1   C8 #8      C13 #13    C14       9   2   2   2     1      -3.495     0.007   0.000   1.800   0.000
 N1   C8 #8      C13 #13    H13       9   2   2   5     1     176.587     0.006   0.000   1.800   0.000
 C2   N1 #1      C8 #8      C7        3   9   2   2     1     -65.689     1.495   0.000   1.800   0.000
 C2   N1 #1      C8 #8      C13       3   9   2   2     1     119.434     1.365   0.000   1.800   0.000
 C2   C3 #3      C4 #4      C5        3   2   2   2     0      -2.424     0.021   0.000  12.000   0.000
 C2   C3 #3      C4 #4      H4        3   2   2   5     0     175.112     0.087   0.000  12.000   0.000
 C2   O9 #9      C10 #10    H101      3   6   1   5     0    -179.083     0.000   0.572   0.000  -0.304
 C2   O9 #9      C10 #10    H102      3   6   1   5     0      62.597     0.416   0.572   0.000  -0.304
 C2   O9 #9      C10 #10    H103      3   6   1   5     0     -60.745     0.426   0.572   0.000  -0.304
 C3   C2 #2      N1 #1      C8        2   3   9   2     0       2.996     0.044   0.000  16.000   0.000
 C3   C2 #2      O9 #9      C10       2   3   6   1     2     178.624     0.003   0.000   5.500   0.000
 C3   C4 #4      C5 #5      C6        2   2   2   2     1     -54.411     1.165   0.094   1.621   0.877
 C3   C4 #4      C5 #5      C11       2   2   2   4     1     129.856     1.061   0.000   1.800   0.000
 C4   C3 #3      C2 #2      O9        2   2   3   6     1    -118.200     1.101  -0.143   1.466   0.000
 C4   C5 #5      C6 #6      C7        2   2   2   2     0      -0.182     0.000   0.000  12.000   0.000
 C4   C5 #5      C6 #6      H6        2   2   2   5     0    -176.088     0.056   0.000  12.000   0.000
 C5   C4 #4      C3 #3      H3        2   2   2   5     0    -177.055     0.032   0.000  12.000   0.000
 C5   C6 #6      C7 #7      C8        2   2   2   2     1      59.663     1.278   0.094   1.621   0.877
 C5   C6 #6      C7 #7      H7        2   2   2   5     1    -121.980     0.229   0.317   1.421  -0.870
 C6   C5 #5      C4 #4      H4        2   2   2   5     1     127.996     0.111   0.317   1.421  -0.870
 C6   C7 #7      C8 #8      C13       2   2   2   2     0     179.022     0.003   0.000  12.000   0.000
 C7   C6 #6      C5 #5      C11       2   2   2   4     0     175.465     0.075   0.000  12.000   0.000
 C7   C8 #8      C13 #13    C14       2   2   2   2     1    -178.653     0.002   0.094   1.621   0.877
 C7   C8 #8      C13 #13    H13       2   2   2   5     1       1.430    -0.551   0.317   1.421  -0.870
 C8   N1 #1      C2 #2      O9        2   9   3   6     0    -176.854     0.048   0.000  16.000   0.000
 C8   C7 #7      C6 #6      H6        2   2   2   5     1    -124.232     0.181   0.317   1.421  -0.870
 C8   C13 #13    C14 #14    H1        2   2   2   5     0       0.471     0.001   0.000  12.000   0.000
 C8   C13 #13    C14 #14    H2        2   2   2   5     0     179.891     0.000   0.000  12.000   0.000
 O9   C2 #2      C3 #3      H3        6   3   2   5     1      56.713     1.355   0.359   1.539   0.194
 C11  C5 #5      C4 #4      H4        4   2   2   5     1     -47.737     0.986   0.000   1.800   0.000
 C11  C5 #5      C6 #6      H6        4   2   2   5     0      -0.441     0.001   0.000  12.000   0.000
 C13  C8 #8      C7 #7      H7        2   2   2   5     0       0.750     0.002   0.000  12.000   0.000
 H3   C3 #3      C4 #4      H4        5   2   2   5     0       0.480     0.001   0.000  12.000   0.000
 H6   C6 #6      C7 #7      H7        5   2   2   5     1      54.126     0.838  -0.406   1.767   0.000
 H13  C13 #13    C14 #14    H1        5   2   2   5     0    -179.612     0.001   0.000  12.000   0.000
 H13  C13 #13    C14 #14    H2        5   2   2   5     0      -0.192     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    13.9846


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     2.688    22.270    48.243   -25.973   -19.896     0.314

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       3.240    0.339    0.874   -0.535    7.052  4.015  0.066 
 C5 #5      N1 #1       3.333    0.191    0.636   -0.445   -3.962  4.015  0.066 
 C5 #5      C2 #2       2.989    1.469    2.495   -1.026    3.120  4.095  0.067 
 C6 #6      N1 #1       2.988    1.144    2.042   -0.898    7.636  4.015  0.066 
 C6 #6      C2 #2       3.195    0.596    1.266   -0.669   -8.989  4.095  0.067 
 C6 #6      C3 #3       3.165    0.969    1.807   -0.838    1.576  4.193  0.068 
 C7 #7      C2 #2       3.021    1.289    2.248   -0.959   -7.124  4.095  0.067 
 C7 #7      C3 #3       3.230    0.732    1.468   -0.736    2.059  4.193  0.068 
 C7 #7      C4 #4       3.007    1.832    2.995   -1.163    1.833  4.193  0.068 
 C8 #8      C3 #3       2.947    2.295    3.617   -1.322   -1.927  4.193  0.068 
 C8 #8      C4 #4       3.302    0.524    1.164   -0.639   -2.541  4.193  0.068 
 C8 #8      C5 #5       3.221    0.762    1.511   -0.749    0.846  4.193  0.068 
 O9 #9      C4 #4       3.313    0.129    0.514   -0.385    4.777  3.936  0.063 
 O9 #9      C5 #5       3.900   -0.063    0.070   -0.133   -2.350  3.936  0.063 
 O9 #9      C6 #6       4.312   -0.050    0.019   -0.069    4.910  3.936  0.063 
 O9 #9      C7 #7       4.327   -0.049    0.018   -0.067    4.893  3.936  0.063 
 O9 #9      C8 #8       3.565   -0.023    0.216   -0.239   -5.066  3.936  0.063 
 C10 #10    N1 #1       2.683    2.693    4.160   -1.467  -15.845  3.867  0.069 
 C10 #10    C3 #3       3.614    0.005    0.296   -0.291   -2.581  4.075  0.067 
 C10 #10    C4 #4       4.595   -0.047    0.014   -0.060   -3.003  4.075  0.067 
 C10 #10    C8 #8       4.054   -0.067    0.071   -0.138    3.874  4.075  0.067 
 C11 #11    N1 #1       4.575   -0.043    0.011   -0.055  -21.940  3.991  0.067 
 C11 #11    C2 #2       4.136   -0.066    0.055   -0.122   22.863  4.073  0.067 
 C11 #11    C3 #3       3.601    0.063    0.417   -0.354   -4.552  4.174  0.068 
 C11 #11    C7 #7       3.774   -0.023    0.238   -0.261   -4.808  4.174  0.068 
 C11 #11    C8 #8       4.586   -0.053    0.020   -0.073    6.027  4.174  0.068 
 N12 #12    C3 #3       4.632   -0.045    0.012   -0.057    5.357  4.055  0.068 
 N12 #12    C4 #4       3.501    0.061    0.415   -0.353    5.862  4.055  0.068 
 N12 #12    C6 #6       3.454    0.100    0.485   -0.386    5.940  4.055  0.068 
 C13 #13    C2 #2       3.365    0.240    0.719   -0.479   -6.405  4.095  0.067 
 C13 #13    C3 #3       4.014   -0.062    0.118   -0.180    1.662  4.193  0.068 
 C13 #13    C4 #4       4.527   -0.057    0.025   -0.082    1.632  4.193  0.068 
 C13 #13    C5 #5       4.600   -0.053    0.020   -0.074   -0.696  4.193  0.068 
 C13 #13    C6 #6       3.808   -0.028    0.226   -0.254    1.452  4.193  0.068 
 C13 #13    O9 #9       4.518   -0.040    0.010   -0.051    4.689  3.936  0.063 
 C14 #14    N1 #1       2.836    2.129    3.384   -1.255   16.079  4.015  0.066 
 C14 #14    C2 #2       3.743   -0.034    0.206   -0.241  -15.380  4.095  0.067 
 C14 #14    C3 #3       4.581   -0.054    0.022   -0.076    2.917  4.193  0.068 
 C14 #14    C7 #7       3.685    0.021    0.336   -0.315    3.001  4.193  0.068 
 C14 #14    C10 #10     4.682   -0.043    0.011   -0.053   -5.895  4.075  0.067 
 H3 #15     N1 #1       3.288   -0.026    0.066   -0.092   -6.951  3.489  0.031 
 H3 #15     C5 #5       3.474   -0.013    0.074   -0.087    0.689  3.793  0.025 
 H3 #15     C8 #8       3.737   -0.024    0.030   -0.054    2.249  3.793  0.025 
 H3 #15     O9 #9       2.582    0.337    0.700   -0.363   -6.102  3.325  0.035 
 H4 #16     C2 #2       3.444   -0.024    0.054   -0.078    6.261  3.633  0.027 
 H4 #16     C6 #6       3.276    0.022    0.149   -0.128   -1.685  3.793  0.025 
 H4 #16     C7 #7       3.849   -0.024    0.020   -0.045   -1.916  3.793  0.025 
 H4 #16     C11 #11     2.744    0.557    0.944   -0.387    6.581  3.763  0.025 
 H4 #16     N12 #12     3.581   -0.030    0.028   -0.057   -7.642  3.563  0.030 
 H4 #16     H3 #15      2.425    0.088    0.249   -0.161    2.264  2.970  0.022 
 H6 #17     N1 #1       3.775   -0.026    0.011   -0.037   -8.086  3.489  0.031 
 H6 #17     C4 #4       3.454   -0.011    0.079   -0.090   -1.599  3.793  0.025 
 H6 #17     C8 #8       3.261    0.026    0.157   -0.131    1.929  3.793  0.025 
 H6 #17     C11 #11     2.604    1.004    1.545   -0.541    6.928  3.763  0.025 
 H6 #17     N12 #12     3.414   -0.028    0.051   -0.078   -8.010  3.563  0.030 
 H7 #18     N1 #1       3.378   -0.030    0.047   -0.077   -6.768  3.489  0.031 
 H7 #18     C4 #4       3.789   -0.025    0.025   -0.049   -1.946  3.793  0.025 
 H7 #18     C5 #5       3.244    0.031    0.167   -0.136    0.737  3.793  0.025 
 H7 #18     C13 #13     2.631    0.959    1.480   -0.521   -2.090  3.793  0.025 
 H7 #18     C14 #14     3.971   -0.023    0.014   -0.036   -3.716  3.793  0.025 
 H7 #18     H6 #17      2.510    0.040    0.168   -0.129    2.189  2.970  0.022 
 H101 #19   N1 #1       3.759   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H101 #19   C2 #2       3.274   -0.008    0.101   -0.108    0.000  3.633  0.027 
 H102 #20   N1 #1       2.682    0.346    0.688   -0.343    0.000  3.489  0.031 
 H102 #20   C2 #2       2.685    0.516    0.905   -0.388    0.000  3.633  0.027 
 H102 #20   C3 #3       4.010   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H102 #20   C8 #8       3.962   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H102 #20   C14 #14     3.989   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H103 #21   N1 #1       2.677    0.356    0.703   -0.347    0.000  3.489  0.031 
 H103 #21   C2 #2       2.673    0.547    0.946   -0.400    0.000  3.633  0.027 
 H103 #21   C3 #3       3.989   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H103 #21   C8 #8       3.979   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H13 #22    N1 #1       3.361   -0.030    0.050   -0.080   -6.801  3.489  0.031 
 H13 #22    C7 #7       2.621    0.997    1.530   -0.534   -2.098  3.793  0.025 
 H13 #22    H7 #18      2.353    0.151    0.346   -0.195    3.109  2.970  0.022 
 H1 #23     N1 #1       2.568    0.617    1.070   -0.453  -11.817  3.489  0.031 
 H1 #23     C2 #2       3.341   -0.016    0.079   -0.095    8.601  3.633  0.027 
 H1 #23     C8 #8       2.783    0.505    0.869   -0.364    2.255  3.793  0.025 
 H1 #23     C10 #10     3.828   -0.025    0.013   -0.037    3.596  3.599  0.028 
 H1 #23     H102 #20    3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H1 #23     H13 #22     3.066   -0.021    0.014   -0.035    1.798  2.970  0.022 
 H2 #24     C8 #8       3.470   -0.013    0.075   -0.088    1.815  3.793  0.025 
 H2 #24     H13 #22     2.398    0.109    0.282   -0.173    2.289  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COTMON

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2        10    C3 #3         3    N4 #4        10
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    CL1 #11      12    S1 #12       16
 H11 #13      23    H21 #14      23    H2 #15       28    H4 #16       28
 H6 #17        5    H7 #18        5    H9 #19        5    H10 #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       NC=S   C3 #3       C=SN   N4 #4       NC=S
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     CL1 #11     CL     S1 #12      S=C 
 H11 #13     HNR    H21 #14     HNR    H2 #15      HNCS   H4 #16      HNCS
 H6 #17      HC     H7 #18      HC     H9 #19      HC     H10 #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.729    N2 #2     -0.421    C3 #3      0.500    N4 #4     -0.547
 C5 #5      0.117    C6 #6     -0.150    C7 #7     -0.150    C8 #8      0.177
 C9 #9     -0.150    C10 #10   -0.150    CL1 #11   -0.177    S1 #12    -0.380
 H11 #13    0.360    H21 #14    0.360    H2 #15     0.370    H4 #16     0.370
 H6 #17     0.150    H7 #18     0.150    H9 #19     0.150    H10 #20    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    CL1 #11    0.000    S1 #12     0.000
 H11 #13    0.000    H21 #14    0.000    H2 #15     0.000    H4 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H9 #19     0.000    H10 #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.49300
 
 Bond Stretching          1.88611
 Angle Bending           12.84731
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.23150
 Bond Torsion
     Rotatable Bonds      1.29100
     Ring Bonds           0.00000
     Total Torsion        1.29100
 Nonbonded
     vdW Repulsion       44.30039
     vdW Attraction     -20.82621
     Net vdW             23.47417
 Electrostatic          -16.23710
 
     RMS gradient =  2.04E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          8   10     0      1.412    1.378    0.034     0.297     3.909
 N1 #1      H11 #13        8   23     0      1.025    1.019    0.006     0.014     6.490
 N1 #1      H21 #14        8   23     0      1.025    1.019    0.006     0.015     6.490
 N2 #2      C3 #3         10    3     0      1.393    1.369    0.024     0.235     5.829
 N2 #2      H2 #15        10   28     0      1.021    1.015    0.006     0.015     6.663
 C3 #3      N4 #4          3   10     0      1.375    1.369    0.006     0.015     5.829
 C3 #3      S1 #12         3   16     0      1.664    1.665   -0.001     0.000     4.735
 N4 #4      C5 #5         10   37     0      1.405    1.395    0.010     0.039     5.482
 N4 #4      H4 #16        10   28     0      1.018    1.015    0.003     0.004     6.663
 C5 #5      C6 #6         37   37     0      1.404    1.374    0.030     0.343     5.573
 C5 #5      C10 #10       37   37     0      1.395    1.374    0.021     0.164     5.573
 C6 #6      C7 #7         37   37     0      1.399    1.374    0.025     0.231     5.573
 C6 #6      H6 #17        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #7      C8 #8         37   37     0      1.390    1.374    0.016     0.097     5.573
 C7 #7      H7 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #8      C9 #9         37   37     0      1.391    1.374    0.017     0.112     5.573
 C8 #8      CL1 #11       37   12     0      1.719    1.721   -0.002     0.001     3.378
 C9 #9      C10 #10       37   37     0      1.402    1.374    0.028     0.292     5.573
 C9 #9      H9 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #10    H10 #20       37    5     0      1.082    1.084   -0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     1.8861


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   10    8   23    0     108.019    106.788      1.231      0.028      0.846
 N2   N1 #1      H21   10    8   23    0     108.017    106.788      1.229      0.028      0.846
 H11  N1 #1      H21   23    8   23    0     105.716    105.998     -0.282      0.001      0.595
 N1   N2 #2      C3     8   10    3    0     121.741    116.075      5.666      0.789      1.168
 N1   N2 #2      H2     8   10   28    0     121.563    117.160      4.403      0.290      0.703
 C3   N2 #2      H2     3   10   28    0     116.696    120.277     -3.581      0.166      0.575
 N2   C3 #3      N4    10    3   10    0     111.557    114.923     -3.366      0.410      1.612
 N2   C3 #3      S1    10    3   16    0     117.263    123.150     -5.887      0.795      1.005
 N4   C3 #3      S1    10    3   16    0     131.180    123.150      8.030      1.341      1.005
 C3   N4 #4      C5     3   10   37    0     134.862    118.596     16.266      5.260      1.023
 C3   N4 #4      H4     3   10   28    0     108.347    120.277    -11.930      1.943      0.575
 C5   N4 #4      H4    37   10   28    0     116.791    118.227     -1.436      0.029      0.628
 N4   C5 #5      C6    10   37   37    0     116.068    117.918     -1.850      0.078      1.025
 N4   C5 #5      C10   10   37   37    0     125.551    117.918      7.633      1.239      1.025
 C6   C5 #5      C10   37   37   37    0     118.381    119.977     -1.596      0.038      0.669
 C5   C6 #6      C7    37   37   37    0     121.154    119.977      1.177      0.020      0.669
 C5   C6 #6      H6    37   37    5    0     120.483    120.571     -0.088      0.000      0.563
 C7   C6 #6      H6    37   37    5    0     118.364    120.571     -2.207      0.061      0.563
 C6   C7 #7      C8    37   37   37    0     119.608    119.977     -0.369      0.002      0.669
 C6   C7 #7      H7    37   37    5    0     119.818    120.571     -0.753      0.007      0.563
 C8   C7 #7      H7    37   37    5    0     120.574    120.571      0.003      0.000      0.563
 C7   C8 #8      C9    37   37   37    0     120.045    119.977      0.068      0.000      0.669
 C7   C8 #8      CL1   37   37   12    0     119.949    118.495      1.454      0.044      0.950
 C9   C8 #8      CL1   37   37   12    0     120.005    118.495      1.510      0.047      0.950
 C8   C9 #9      C10   37   37   37    0     120.142    119.977      0.165      0.000      0.669
 C8   C9 #9      H9    37   37    5    0     120.457    120.571     -0.114      0.000      0.563
 C10  C9 #9      H9    37   37    5    0     119.400    120.571     -1.171      0.017      0.563
 C5   C10 #10    C9    37   37   37    0     120.670    119.977      0.693      0.007      0.669
 C5   C10 #10    H10   37   37    5    0     122.393    120.571      1.822      0.040      0.563
 C9   C10 #10    H10   37   37    5    0     116.937    120.571     -3.634      0.167      0.563

     TOTAL ANGLE STRAIN ENERGY =    12.8473


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   10    8   23    0     108.019      1.231      0.034      0.031      0.300
 H11  N1 #1      N2    23    8   10    0     108.019      1.231      0.006      0.002      0.100
 N2   N1 #1      H21   10    8   23    0     108.017      1.229      0.034      0.031      0.300
 H21  N1 #1      N2    23    8   10    0     108.017      1.229      0.006      0.002      0.100
 H11  N1 #1      H21   23    8   23    0     105.716     -0.282      0.006     -0.001      0.190
 H21  N1 #1      H11   23    8   23    0     105.716     -0.282      0.006     -0.001      0.190
 N1   N2 #2      C3     8   10    3    0     121.741      5.666      0.034      0.143      0.300
 C3   N2 #2      N1     3   10    8    0     121.741      5.666      0.024      0.104      0.300
 N1   N2 #2      H2     8   10   28    0     121.563      4.403      0.034      0.111      0.300
 H2   N2 #2      N1    28   10    8    0     121.563      4.403      0.006      0.006      0.100
 C3   N2 #2      H2     3   10   28    0     116.696     -3.581      0.024     -0.030      0.137
 H2   N2 #2      C3    28   10    3    0     116.696     -3.581      0.006     -0.003      0.066
 N2   C3 #3      N4    10    3   10    0     111.557     -3.366      0.024     -0.216      1.050
 N4   C3 #3      N2    10    3   10    0     111.557     -3.366      0.006     -0.053      1.050
 N2   C3 #3      S1    10    3   16    0     117.263     -5.887      0.024     -0.108      0.300
 S1   C3 #3      N2    16    3   10    0     117.263     -5.887     -0.001      0.009      0.500
 N4   C3 #3      S1    10    3   16    0     131.180      8.030      0.006      0.036      0.300
 S1   C3 #3      N4    16    3   10    0     131.180      8.030     -0.001     -0.012      0.500
 C3   N4 #4      C5     3   10   37    0     134.862     16.266      0.006      0.073      0.300
 C5   N4 #4      C3    37   10    3    0     134.862     16.266      0.010      0.124      0.300
 C3   N4 #4      H4     3   10   28    0     108.347    -11.930      0.006     -0.025      0.137
 H4   N4 #4      C3    28   10    3    0     108.347    -11.930      0.003     -0.006      0.066
 C5   N4 #4      H4    37   10   28    0     116.791     -1.436      0.010     -0.011      0.300
 H4   N4 #4      C5    28   10   37    0     116.791     -1.436      0.003     -0.001      0.100
 N4   C5 #5      C6    10   37   37    0     116.068     -1.850      0.010     -0.014      0.300
 C6   C5 #5      N4    37   37   10    0     116.068     -1.850      0.030     -0.042      0.300
 N4   C5 #5      C10   10   37   37    0     125.551      7.633      0.010      0.058      0.300
 C10  C5 #5      N4    37   37   10    0     125.551      7.633      0.021      0.119      0.300
 C6   C5 #5      C10   37   37   37    0     118.381     -1.596      0.030      0.050     -0.411
 C10  C5 #5      C6    37   37   37    0     118.381     -1.596      0.021      0.034     -0.411
 C5   C6 #6      C7    37   37   37    0     121.154      1.177      0.030     -0.037     -0.411
 C7   C6 #6      C5    37   37   37    0     121.154      1.177      0.025     -0.030     -0.411
 C5   C6 #6      H6    37   37    5    0     120.483     -0.088      0.030     -0.002      0.250
 H6   C6 #6      C5     5   37   37    0     120.483     -0.088      0.004      0.000      0.279
 C7   C6 #6      H6    37   37    5    0     118.364     -2.207      0.025     -0.034      0.250
 H6   C6 #6      C7     5   37   37    0     118.364     -2.207      0.004     -0.006      0.279
 C6   C7 #7      C8    37   37   37    0     119.608     -0.369      0.025      0.009     -0.411
 C8   C7 #7      C6    37   37   37    0     119.608     -0.369      0.016      0.006     -0.411
 C6   C7 #7      H7    37   37    5    0     119.818     -0.753      0.025     -0.012      0.250
 H7   C7 #7      C6     5   37   37    0     119.818     -0.753      0.002     -0.001      0.279
 C8   C7 #7      H7    37   37    5    0     120.574      0.003      0.016      0.000      0.250
 H7   C7 #7      C8     5   37   37    0     120.574      0.003      0.002      0.000      0.279
 C7   C8 #8      C9    37   37   37    0     120.045      0.068      0.016     -0.001     -0.411
 C9   C8 #8      C7    37   37   37    0     120.045      0.068      0.017     -0.001     -0.411
 C7   C8 #8      CL1   37   37   12    0     119.949      1.454      0.016      0.017      0.300
 CL1  C8 #8      C7    12   37   37    0     119.949      1.454     -0.002     -0.003      0.500
 C9   C8 #8      CL1   37   37   12    0     120.005      1.510      0.017      0.019      0.300
 CL1  C8 #8      C9    12   37   37    0     120.005      1.510     -0.002     -0.003      0.500
 C8   C9 #9      C10   37   37   37    0     120.142      0.165      0.017     -0.003     -0.411
 C10  C9 #9      C8    37   37   37    0     120.142      0.165      0.028     -0.005     -0.411
 C8   C9 #9      H9    37   37    5    0     120.457     -0.114      0.017     -0.001      0.250
 H9   C9 #9      C8     5   37   37    0     120.457     -0.114      0.003      0.000      0.279
 C10  C9 #9      H9    37   37    5    0     119.400     -1.171      0.028     -0.020      0.250
 H9   C9 #9      C10    5   37   37    0     119.400     -1.171      0.003     -0.002      0.279
 C5   C10 #10    C9    37   37   37    0     120.670      0.693      0.021     -0.015     -0.411
 C9   C10 #10    C5    37   37   37    0     120.670      0.693      0.028     -0.020     -0.411
 C5   C10 #10    H10   37   37    5    0     122.393      1.822      0.021      0.024      0.250
 H10  C10 #10    C5     5   37   37    0     122.393      1.822     -0.002     -0.003      0.279
 C9   C10 #10    H10   37   37    5    0     116.937     -3.634      0.028     -0.063      0.250
 H10  C10 #10    C9     5   37   37    0     116.937     -3.634     -0.002      0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2315


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   H11  H21 #14       10  8 23 23        60.383       0.000      0.000
 N2   N1   H21  H11 #13       10  8 23 23       -60.382       0.000      0.000
 H11  N1   H21  N2 #2         23  8 23 10        59.184       0.000      0.000
 N1   N2   C3   H2 #15         8 10  3 28         0.000       0.000     -0.020
 N1   N2   H2   C3 #3          8 10 28  3         0.000       0.000     -0.020
 C3   N2   H2   N1 #1          3 10 28  8         0.000       0.000     -0.020
 N2   C3   N4   S1 #12        10  3 10 16         0.000       0.000      0.130
 N2   C3   S1   N4 #4         10  3 16 10         0.000       0.000      0.130
 N4   C3   S1   N2 #2         10  3 16 10         0.000       0.000      0.130
 C3   N4   C5   H4 #16         3 10 37 28         0.000       0.000     -0.020
 C3   N4   H4   C5 #5          3 10 28 37         0.000       0.000     -0.020
 C5   N4   H4   C3 #3         37 10 28  3         0.000       0.000     -0.020
 N4   C5   C6   C10 #10       10 37 37 37         0.000       0.000      0.035
 N4   C5   C10  C6 #6         10 37 37 37         0.000       0.000      0.035
 C6   C5   C10  N4 #4         37 37 37 10         0.000       0.000      0.035
 C5   C6   C7   H6 #17        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #18        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   CL1 #11       37 37 37 12         0.000       0.000      0.035
 C7   C8   CL1  C9 #9         37 37 12 37         0.000       0.000      0.035
 C9   C8   CL1  C7 #7         37 37 12 37         0.000       0.000      0.035
 C8   C9   C10  H9 #19        37 37 37  5         0.000       0.000      0.015
 C8   C9   H9   C10 #10       37 37  5 37         0.000       0.000      0.015
 C10  C9   H9   C8 #8         37 37  5 37         0.000       0.000      0.015
 C5   C10  C9   H10 #20       37 37 37  5         0.000       0.000      0.015
 C5   C10  H10  C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C10  H10  C5 #5         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      N4        8  10   3  10     0       0.000     0.000   0.000   6.000   0.000
 N1   N2 #2      C3 #3      S1        8  10   3  16     0    -180.000     0.000   0.000   6.000   0.000
 N2   C3 #3      N4 #4      C5       10   3  10  37     0    -179.999     0.000   0.000   6.000   0.000
 N2   C3 #3      N4 #4      H4       10   3  10  28     0      -0.001     1.291   0.000   3.495   1.291
 C3   N2 #2      N1 #1      H11       3  10   8  23     0    -123.045     0.000   0.000   0.000   0.000
 C3   N2 #2      N1 #1      H21       3  10   8  23     0     123.043     0.000   0.000   0.000   0.000
 C3   N4 #4      C5 #5      C6        3  10  37  37     0     180.000     0.000   0.000   6.000   0.000
 C3   N4 #4      C5 #5      C10       3  10  37  37     0      -0.002     0.000   0.000   6.000   0.000
 N4   C3 #3      N2 #2      H2       10   3  10  28     0     179.999     0.000   0.000   3.495   1.291
 N4   C5 #5      C6 #6      C7       10  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N4   C5 #5      C6 #6      H6       10  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 N4   C5 #5      C10 #10    C9       10  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N4   C5 #5      C10 #10    H10      10  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 C5   N4 #4      C3 #3      S1       37  10   3  16     0       0.000     0.000   0.000   6.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H7       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      H9       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C5 #5      N4 #4      H4       37  37  10  28     0       0.002     0.000   0.000   6.000   0.000
 C6   C5 #5      C10 #10    C9       37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C6   C5 #5      C10 #10    H10      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      CL1      37  37  37  12     0    -179.997     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H9       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H6       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H10      37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H7       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C10  C5 #5      N4 #4      H4       37  37  10  28     0     180.000     0.000   0.000   6.000   0.000
 C10  C5 #5      C6 #6      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      CL1      37  37  37  12     0     179.997     0.000   0.000   7.000   0.000
 CL1  C8 #8      C7 #7      H7       12  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 CL1  C8 #8      C9 #9      H9       12  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 S1   C3 #3      N2 #2      H2       16   3  10  28     0       0.000     0.000   0.000   6.000   0.000
 S1   C3 #3      N4 #4      H4       16   3  10  28     0     179.998     0.000   0.000   6.000   0.000
 H11  N1 #1      N2 #2      H2       23   8  10  28     0      56.955     0.000   0.000   0.000   0.000
 H21  N1 #1      N2 #2      H2       23   8  10  28     0     -56.956     0.000   0.000   0.000   0.000
 H6   C6 #6      C7 #7      H7        5  37  37   5     0       0.004     0.000   0.000   7.000   0.000
 H9   C9 #9      C10 #10    H10       5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.2910


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.528    23.474    44.300   -20.826   -16.237     1.291

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      N1 #1       2.642    4.167    6.120   -1.952   36.889  3.962  0.072 
 C5 #5      N1 #1       3.982   -0.067    0.105   -0.172   -7.024  4.115  0.069 
 C5 #5      N2 #2       3.679   -0.027    0.229   -0.256   -3.290  4.055  0.068 
 C6 #6      N1 #1       4.488   -0.056    0.022   -0.078    8.002  4.115  0.069 
 C6 #6      N2 #2       4.592   -0.047    0.013   -0.060    4.518  4.055  0.068 
 C6 #6      C3 #3       3.735   -0.032    0.212   -0.244   -4.935  4.095  0.067 
 C7 #7      N4 #4       3.685   -0.029    0.224   -0.253    5.471  4.055  0.068 
 C8 #8      N4 #4       4.213   -0.064    0.041   -0.106   -7.541  4.055  0.068 
 C8 #8      C5 #5       2.812    3.734    5.517   -1.783    1.802  4.193  0.068 
 C9 #9      C3 #3       4.583   -0.049    0.015   -0.064   -5.376  4.095  0.067 
 C9 #9      N4 #4       3.753   -0.045    0.180   -0.225    5.374  4.055  0.068 
 C9 #9      C6 #6       2.777    4.207    6.135   -1.927    1.982  4.193  0.068 
 C10 #10    N2 #2       4.522   -0.050    0.016   -0.066    4.587  4.055  0.068 
 C10 #10    C3 #3       3.190    0.611    1.288   -0.676   -5.765  4.095  0.067 
 C10 #10    C7 #7       2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 CL1 #11    C5 #5       4.531   -0.109    0.043   -0.151   -1.501  4.142  0.136 
 CL1 #11    C6 #6       3.995   -0.130    0.216   -0.346    1.635  4.142  0.136 
 CL1 #11    C10 #10     4.003   -0.131    0.210   -0.341    1.631  4.142  0.136 
 S1 #12     N1 #1       3.947   -0.023    0.486   -0.509   17.261  4.401  0.125 
 S1 #12     C5 #5       3.471    1.180    2.476   -1.296   -3.145  4.459  0.128 
 S1 #12     C6 #6       4.843   -0.105    0.044   -0.149    3.868  4.459  0.128 
 S1 #12     C9 #9       4.752   -0.112    0.056   -0.168    3.942  4.459  0.128 
 S1 #12     C10 #10     3.418    1.480    2.912   -1.432    5.458  4.459  0.128 
 H11 #13    C3 #3       3.110   -0.027    0.069   -0.096   14.187  3.299  0.033 
 H21 #14    C3 #3       3.110   -0.027    0.069   -0.096   14.187  3.299  0.033 
 H2 #15     S1 #12      2.675   -0.016    0.081   -0.097  -12.851  2.912  0.028 
 H2 #15     H11 #13     2.429   -0.015    0.054   -0.070   13.381  2.614  0.022 
 H2 #15     H21 #14     2.429   -0.015    0.054   -0.070   13.381  2.614  0.022 
 H4 #16     N1 #1       1.999    0.252    0.465   -0.213  -43.717  2.657  0.017 
 H4 #16     N2 #2       2.232    0.020    0.114   -0.094  -17.002  2.602  0.017 
 H4 #16     C6 #6       2.506    0.617    1.071   -0.454   -5.408  3.403  0.031 
 H4 #16     C10 #10     3.366   -0.031    0.036   -0.067   -4.047  3.403  0.031 
 H4 #16     H11 #13     2.713   -0.020    0.013   -0.034   16.008  2.614  0.022 
 H4 #16     H21 #14     2.713   -0.020    0.013   -0.034   16.008  2.614  0.022 
 H6 #17     N4 #4       2.594    0.673    1.136   -0.463   -7.730  3.563  0.030 
 H6 #17     C8 #8       3.385   -0.002    0.101   -0.103    1.925  3.793  0.025 
 H6 #17     C9 #9       3.865   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H6 #17     C10 #10     3.397   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H6 #17     H4 #16      2.264    0.098    0.263   -0.165    7.963  2.792  0.021 
 H7 #18     C5 #5       3.421   -0.007    0.089   -0.096    1.259  3.793  0.025 
 H7 #18     C9 #9       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H7 #18     C10 #10     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #18     CL1 #11     2.855    0.581    1.157   -0.577   -2.276  3.713  0.053 
 H7 #18     H6 #17      2.456    0.068    0.216   -0.149    2.237  2.970  0.022 
 H9 #19     C5 #5       3.408   -0.005    0.093   -0.099    1.264  3.793  0.025 
 H9 #19     C6 #6       3.864   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H9 #19     C7 #7       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #19     CL1 #11     2.856    0.579    1.155   -0.576   -2.276  3.713  0.053 
 H10 #20    C3 #3       3.013    0.081    0.266   -0.185    8.131  3.633  0.027 
 H10 #20    N4 #4       2.801    0.236    0.520   -0.283   -7.168  3.563  0.030 
 H10 #20    C6 #6       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #20    C7 #7       3.871   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #20    C8 #8       3.378   -0.001    0.104   -0.105    1.929  3.793  0.025 
 H10 #20    S1 #12      2.711    2.744    3.940   -1.196   -6.856  4.159  0.038 
 H10 #20    H9 #19      2.426    0.088    0.248   -0.161    2.264  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COTPEG
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3         7    O4 #4         7
 O5 #5         6    C1 #6        41    C2 #7         3    C3 #8         1
 C4 #9         1    C5 #10        3    H5 #11       24    H31 #12       5
 H32 #13       5    H41 #14       5    H42 #15       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   O3 #3       O=CR   O4 #4       O=CO
 O5 #5       OC=O   C1 #6       CO2M   C2 #7       C=OR   C3 #8       CR  
 C4 #9       CR     C5 #10      COO    H5 #11      HOCO   H31 #12     HC  
 H32 #13     HC     H41 #14     HC     H42 #15     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    O3 #3     -0.570    O4 #4     -0.570
 O5 #5     -0.650    C1 #6      0.947    C2 #7      0.362    C3 #8      0.061
 C4 #9      0.061    C5 #10     0.659    H5 #11     0.500    H31 #12    0.000
 H32 #13    0.000    H41 #14    0.000    H42 #15    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    H5 #11     0.000    H31 #12    0.000
 H32 #13    0.000    H41 #14    0.000    H42 #15    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.95150
 
 Bond Stretching          1.24254
 Angle Bending            4.40454
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.50546
 Bond Torsion
     Rotatable Bonds     -0.94257
     Ring Bonds           0.00000
     Total Torsion       -0.94257
 Nonbonded
     vdW Repulsion       16.41081
     vdW Attraction      -9.77177
     Net vdW              6.63904
 Electrostatic           32.10248
 
     RMS gradient =  1.29E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #6         32   41     0      1.270    1.261    0.009     0.060     9.756
 O2 #2      C1 #6         32   41     0      1.273    1.261    0.012     0.096     9.756
 O3 #3      C2 #7          7    3     0      1.232    1.222    0.010     0.098    12.950
 O4 #4      C5 #10         7    3     0      1.219    1.222   -0.003     0.010    12.950
 O5 #5      C5 #10         6    3     0      1.350    1.355   -0.005     0.009     5.801
 O5 #5      H5 #11         6   24     0      0.979    0.981   -0.002     0.002     7.403
 C1 #6      C2 #7         41    3     0      1.535    1.482    0.053     0.768     4.286
 C2 #7      C3 #8          3    1     0      1.511    1.492    0.019     0.102     4.190
 C3 #8      C4 #9          1    1     0      1.523    1.508    0.015     0.064     4.258
 C3 #8      H31 #12        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #8      H32 #13        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #9      C5 #10         1    3     0      1.500    1.492    0.008     0.020     4.190
 C4 #9      H41 #14        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #9      H42 #15        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.2425


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C5   O5 #5      H5     3    6   24    0     103.022    111.948     -8.926      1.082      0.583
 O1   C1 #6      O2    32   41   32    0     126.793    130.600     -3.807      0.385      1.181
 O1   C1 #6      C2    32   41    3    0     118.217    114.810      3.407      0.301      1.210
 O2   C1 #6      C2    32   41    3    0     114.990    114.810      0.180      0.001      1.210
 O3   C2 #7      C1     7    3   41    0     118.320    112.087      6.233      1.044      1.281
 O3   C2 #7      C3     7    3    1    0     123.629    124.410     -0.781      0.013      0.938
 C1   C2 #7      C3    41    3    1    0     118.051    116.681      1.370      0.037      0.897
 C2   C3 #8      C4     3    1    1    0     111.058    107.517      3.541      0.208      0.777
 C2   C3 #8      H31    3    1    5    0     108.559    108.385      0.174      0.000      0.650
 C2   C3 #8      H32    3    1    5    0     108.557    108.385      0.172      0.000      0.650
 C4   C3 #8      H31    1    1    5    0     110.076    110.549     -0.473      0.003      0.636
 C4   C3 #8      H32    1    1    5    0     110.078    110.549     -0.471      0.003      0.636
 H31  C3 #8      H32    5    1    5    0     108.449    108.836     -0.387      0.002      0.516
 C3   C4 #9      C5     1    1    3    0     111.778    107.517      4.261      0.300      0.777
 C3   C4 #9      H41    1    1    5    0     110.007    110.549     -0.542      0.004      0.636
 C3   C4 #9      H42    1    1    5    0     110.007    110.549     -0.542      0.004      0.636
 C5   C4 #9      H41    3    1    5    0     108.191    108.385     -0.194      0.001      0.650
 C5   C4 #9      H42    3    1    5    0     108.192    108.385     -0.193      0.001      0.650
 H41  C4 #9      H42    5    1    5    0     108.583    108.836     -0.253      0.001      0.516
 O4   C5 #10     O5     7    3    6    0     119.671    124.425     -4.754      0.591      1.155
 O4   C5 #10     C4     7    3    1    0     128.342    124.410      3.932      0.309      0.938
 O5   C5 #10     C4     6    3    1    0     111.987    109.716      2.271      0.116      1.043

     TOTAL ANGLE STRAIN ENERGY =     4.4045


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C5   O5 #5      H5     3    6   24    0     103.022     -8.926     -0.005      0.023      0.215
 H5   O5 #5      C5    24    6    3    0     103.022     -8.926     -0.002      0.003      0.064
 O1   C1 #6      O2    32   41   32    0     126.793     -3.807      0.009     -0.058      0.652
 O2   C1 #6      O1    32   41   32    0     126.793     -3.807      0.012     -0.074      0.652
 O1   C1 #6      C2    32   41    3    0     118.217      3.407      0.009      0.024      0.300
 C2   C1 #6      O1     3   41   32    0     118.217      3.407      0.053      0.135      0.300
 O2   C1 #6      C2    32   41    3    0     114.990      0.180      0.012      0.002      0.300
 C2   C1 #6      O2     3   41   32    0     114.990      0.180      0.053      0.007      0.300
 O3   C2 #7      C1     7    3   41    0     118.320      6.233      0.010      0.049      0.300
 C1   C2 #7      O3    41    3    7    0     118.320      6.233      0.053      0.247      0.300
 O3   C2 #7      C3     7    3    1    0     123.629     -0.781      0.010     -0.017      0.856
 C3   C2 #7      O3     1    3    7    0     123.629     -0.781      0.019     -0.006      0.154
 C1   C2 #7      C3    41    3    1    0     118.051      1.370      0.053      0.054      0.300
 C3   C2 #7      C1     1    3   41    0     118.051      1.370      0.019      0.019      0.300
 C2   C3 #8      C4     3    1    1    0     111.058      3.541      0.019      0.015      0.092
 C4   C3 #8      C2     1    1    3    0     111.058      3.541      0.015      0.028      0.211
 C2   C3 #8      H31    3    1    5    0     108.559      0.174      0.019      0.001      0.157
 H31  C3 #8      C2     5    1    3    0     108.559      0.174      0.003      0.000      0.115
 C2   C3 #8      H32    3    1    5    0     108.557      0.172      0.019      0.001      0.157
 H32  C3 #8      C2     5    1    3    0     108.557      0.172      0.003      0.000      0.115
 C4   C3 #8      H31    1    1    5    0     110.076     -0.473      0.015     -0.004      0.227
 H31  C3 #8      C4     5    1    1    0     110.076     -0.473      0.003      0.000      0.070
 C4   C3 #8      H32    1    1    5    0     110.078     -0.471      0.015     -0.004      0.227
 H32  C3 #8      C4     5    1    1    0     110.078     -0.471      0.003      0.000      0.070
 H31  C3 #8      H32    5    1    5    0     108.449     -0.387      0.003      0.000      0.115
 H32  C3 #8      H31    5    1    5    0     108.449     -0.387      0.003      0.000      0.115
 C3   C4 #9      C5     1    1    3    0     111.778      4.261      0.015      0.033      0.211
 C5   C4 #9      C3     3    1    1    0     111.778      4.261      0.008      0.008      0.092
 C3   C4 #9      H41    1    1    5    0     110.007     -0.542      0.015     -0.005      0.227
 H41  C4 #9      C3     5    1    1    0     110.007     -0.542      0.003      0.000      0.070
 C3   C4 #9      H42    1    1    5    0     110.007     -0.542      0.015     -0.005      0.227
 H42  C4 #9      C3     5    1    1    0     110.007     -0.542      0.003      0.000      0.070
 C5   C4 #9      H41    3    1    5    0     108.191     -0.194      0.008     -0.001      0.157
 H41  C4 #9      C5     5    1    3    0     108.191     -0.194      0.003      0.000      0.115
 C5   C4 #9      H42    3    1    5    0     108.192     -0.193      0.008     -0.001      0.157
 H42  C4 #9      C5     5    1    3    0     108.192     -0.193      0.003      0.000      0.115
 H41  C4 #9      H42    5    1    5    0     108.583     -0.253      0.003      0.000      0.115
 H42  C4 #9      H41    5    1    5    0     108.583     -0.253      0.003      0.000      0.115
 O4   C5 #10     O5     7    3    6    0     119.671     -4.754     -0.003      0.023      0.578
 O5   C5 #10     O4     6    3    7    0     119.671     -4.754     -0.005      0.028      0.494
 O4   C5 #10     C4     7    3    1    0     128.342      3.932     -0.003     -0.028      0.856
 C4   C5 #10     O4     1    3    7    0     128.342      3.932      0.008      0.013      0.154
 O5   C5 #10     C4     6    3    1    0     111.987      2.271     -0.005     -0.020      0.732
 C4   C5 #10     O5     1    3    6    0     111.987      2.271      0.008      0.016      0.338

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5055


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #7         32 41 32  3         0.000       0.000      0.180
 O1   C1   C2   O2 #2         32 41  3 32         0.000       0.000      0.180
 O2   C1   C2   O1 #1         32 41  3 32         0.000       0.000      0.180
 O3   C2   C1   C3 #8          7  3 41  1         0.000       0.000      0.134
 O3   C2   C3   C1 #6          7  3  1 41         0.000       0.000      0.134
 C1   C2   C3   O3 #3         41  3  1  7         0.000       0.000      0.134
 O4   C5   O5   C4 #9          7  3  6  1         0.000       0.000      0.141
 O4   C5   C4   O5 #5          7  3  1  6         0.000       0.000      0.141
 O5   C5   C4   O4 #4          6  3  1  7         0.000       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #6      C2 #7      O3       32  41   3   7     0       0.000     0.000   0.000   1.800   0.000
 O1   C1 #6      C2 #7      C3       32  41   3   1     0    -180.000     0.000   0.000   1.800   0.000
 O2   C1 #6      C2 #7      O3       32  41   3   7     0     180.000     0.000   0.000   1.800   0.000
 O2   C1 #6      C2 #7      C3       32  41   3   1     0       0.000     0.000   0.000   1.800   0.000
 O3   C2 #7      C3 #8      C4        7   3   1   1     0       0.000     1.150   0.825   0.139   0.325
 O3   C2 #7      C3 #8      H31       7   3   1   5     0     121.150    -0.564   0.659  -1.407   0.308
 O3   C2 #7      C3 #8      H32       7   3   1   5     0    -121.151    -0.564   0.659  -1.407   0.308
 O4   C5 #10     O5 #5      H5        7   3   6  24     0       0.001     1.604   1.662   6.152  -0.058
 O4   C5 #10     C4 #9      C3        7   3   1   1     0       0.000     1.150   0.825   0.139   0.325
 O4   C5 #10     C4 #9      H41       7   3   1   5     0    -121.272    -0.562   0.659  -1.407   0.308
 O4   C5 #10     C4 #9      H42       7   3   1   5     0     121.271    -0.562   0.659  -1.407   0.308
 O5   C5 #10     C4 #9      C3        6   3   1   1     0    -180.000     0.000  -0.117  -0.333   0.202
 O5   C5 #10     C4 #9      H41       6   3   1   5     0      58.729    -0.455   0.000  -0.624   0.330
 O5   C5 #10     C4 #9      H42       6   3   1   5     0     -58.728    -0.455   0.000  -0.624   0.330
 C1   C2 #7      C3 #8      C4       41   3   1   1     0    -180.000     0.000   0.000   0.400   0.300
 C1   C2 #7      C3 #8      H31      41   3   1   5     0     -58.850     0.293   0.000   0.400   0.300
 C1   C2 #7      C3 #8      H32      41   3   1   5     0      58.849     0.293   0.000   0.400   0.300
 C2   C3 #8      C4 #9      C5        3   1   1   3     0    -180.000     0.000   0.443   0.000  -1.140
 C2   C3 #8      C4 #9      H41       3   1   1   5     0     -59.785    -0.149  -0.256   0.058   0.000
 C2   C3 #8      C4 #9      H42       3   1   1   5     0      59.785    -0.149  -0.256   0.058   0.000
 C4   C5 #10     O5 #5      H5        1   3   6  24     0     180.000     0.000  -1.166   5.078  -0.545
 C5   C4 #9      C3 #8      H31       3   1   1   5     0      59.746    -0.149  -0.256   0.058   0.000
 C5   C4 #9      C3 #8      H32       3   1   1   5     0     -59.747    -0.149  -0.256   0.058   0.000
 H31  C3 #8      C4 #9      H41       5   1   1   5     0     179.960     0.000   0.284  -1.386   0.314
 H31  C3 #8      C4 #9      H42       5   1   1   5     0     -60.469    -0.837   0.284  -1.386   0.314
 H32  C3 #8      C4 #9      H41       5   1   1   5     0      60.467    -0.837   0.284  -1.386   0.314
 H32  C3 #8      C4 #9      H42       5   1   1   5     0    -179.962     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.9426


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    37.799     6.639    16.411    -9.772    32.102    -0.943

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       2.720    0.915    1.780   -0.866   46.124  3.559  0.076 
 O3 #3      O2 #2       3.474   -0.074    0.103   -0.177   36.253  3.559  0.076 
 C2 #7      O4 #4       4.354   -0.041    0.010   -0.051  -15.558  3.776  0.066 
 C3 #8      O1 #1       3.757   -0.069    0.079   -0.147   -3.592  3.795  0.069 
 C3 #8      O2 #2       2.789    1.395    2.408   -1.014   -4.817  3.795  0.069 
 C3 #8      O4 #4       2.858    0.824    1.593   -0.769   -2.978  3.747  0.067 
 C3 #8      O5 #5       3.704   -0.067    0.085   -0.153   -2.631  3.771  0.068 
 C4 #9      O2 #2       4.294   -0.048    0.014   -0.061   -4.197  3.795  0.069 
 C4 #9      O3 #3       2.769    1.254    2.196   -0.943   -3.072  3.747  0.067 
 C4 #9      C1 #6       3.928   -0.068    0.075   -0.143    3.617  3.961  0.068 
 C5 #10     O3 #3       4.261   -0.046    0.014   -0.059  -28.937  3.776  0.066 
 C5 #10     C2 #7       3.838   -0.064    0.109   -0.173   15.280  3.984  0.068 
 H5 #11     O4 #4       2.177   -0.001    0.080   -0.081  -31.877  2.443  0.019 
 H5 #11     C4 #9       3.170   -0.032    0.050   -0.082    2.359  3.276  0.033 
 H31 #12    O2 #2       2.730    0.162    0.432   -0.270    0.000  3.368  0.034 
 H31 #12    O3 #3       3.114   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H31 #12    O4 #4       2.817    0.040    0.235   -0.195    0.000  3.280  0.036 
 H31 #12    C1 #6       2.850    0.226    0.491   -0.265    0.000  3.633  0.027 
 H31 #12    C5 #10      2.754    0.371    0.701   -0.330    0.000  3.633  0.027 
 H32 #13    O2 #2       2.730    0.162    0.432   -0.270    0.000  3.368  0.034 
 H32 #13    O3 #3       3.114   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H32 #13    O4 #4       2.817    0.040    0.235   -0.195    0.000  3.280  0.036 
 H32 #13    C1 #6       2.850    0.226    0.491   -0.265    0.000  3.633  0.027 
 H32 #13    C5 #10      2.754    0.371    0.701   -0.330    0.000  3.633  0.027 
 H41 #14    O3 #3       2.716    0.110    0.357   -0.246    0.000  3.280  0.036 
 H41 #14    O4 #4       3.128   -0.033    0.066   -0.099    0.000  3.280  0.036 
 H41 #14    O5 #5       2.610    0.287    0.626   -0.340    0.000  3.325  0.035 
 H41 #14    C2 #7       2.747    0.385    0.721   -0.336    0.000  3.633  0.027 
 H41 #14    H31 #12     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H41 #14    H32 #13     2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H42 #15    O3 #3       2.716    0.110    0.357   -0.246    0.000  3.280  0.036 
 H42 #15    O4 #4       3.128   -0.033    0.066   -0.099    0.000  3.280  0.036 
 H42 #15    O5 #5       2.610    0.287    0.626   -0.340    0.000  3.325  0.035 
 H42 #15    C2 #7       2.747    0.385    0.721   -0.336    0.000  3.633  0.027 
 H42 #15    H31 #12     2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H42 #15    H32 #13     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COTRIM

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O11 #1       32    O21 #2       32    N11 #3       69    N21 #4       67
 N31 #5        9    C21 #6       37    C31 #7       37    C41 #8       37
 C51 #9       37    C61 #10      37    C71 #11      37    C81 #12      37
 C91 #13      37    C101 #14     37    C111 #15     37    C121 #16     37
 H21 #17       5    H31 #18       5    H51 #19       5    H61 #20       5
 H81 #21       5    H91 #22       5    H101 #23      5    H111 #24      5
 H121 #25      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O11 #1      OXN    O21 #2      OXN    N11 #3      NPOX   N21 #4      N2OX
 N31 #5      N=N    C21 #6      CB     C31 #7      CB     C41 #8      CB  
 C51 #9      CB     C61 #10     CB     C71 #11     CB     C81 #12     CB  
 C91 #13     CB     C101 #14    CB     C111 #15    CB     C121 #16    CB  
 H21 #17     HC     H31 #18     HC     H51 #19     HC     H61 #20     HC  
 H81 #21     HC     H91 #22     HC     H101 #23    HC     H111 #24    HC  
 H121 #25    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O11 #1    -0.750    O21 #2    -0.633    N11 #3     0.571    N21 #4     0.868
 N31 #5    -0.386    C21 #6    -0.060    C31 #7    -0.150    C41 #8    -0.028
 C51 #9    -0.150    C61 #10   -0.060    C71 #11    0.179    C81 #12   -0.150
 C91 #13   -0.150    C101 #14  -0.150    C111 #15  -0.150    C121 #16  -0.150
 H21 #17    0.150    H31 #18    0.150    H51 #19    0.150    H61 #20    0.150
 H81 #21    0.150    H91 #22    0.150    H101 #23   0.150    H111 #24   0.150
 H121 #25   0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O11 #1     0.000    O21 #2     0.000    N11 #3     0.000    N21 #4     0.000
 N31 #5     0.000    C21 #6     0.000    C31 #7     0.000    C41 #8     0.000
 C51 #9     0.000    C61 #10    0.000    C71 #11    0.000    C81 #12    0.000
 C91 #13    0.000    C101 #14   0.000    C111 #15   0.000    C121 #16   0.000
 H21 #17    0.000    H31 #18    0.000    H51 #19    0.000    H61 #20    0.000
 H81 #21    0.000    H91 #22    0.000    H101 #23   0.000    H111 #24   0.000
 H121 #25   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.34354
 
 Bond Stretching          3.69826
 Angle Bending            4.07566
 Out-of-Plane Bending     0.01820
 Stretch-Bend             0.01868
 Bond Torsion
     Rotatable Bonds      3.59710
     Ring Bonds           0.05324
     Total Torsion        3.65033
 Nonbonded
     vdW Repulsion       63.20487
     vdW Attraction     -28.13071
     Net vdW             35.07416
 Electrostatic           -0.19175
 
     RMS gradient =  3.13E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O11 #1     N11 #3        32   69     0      1.266    1.261    0.005     0.012     6.098
 O21 #2     N21 #4        32   67     0      1.278    1.269    0.009     0.047     7.926
 N11 #3     C21 #6        69   37     0      1.384    1.352    0.032     0.367     5.396
 N11 #3     C61 #10       69   37     0      1.385    1.352    0.033     0.398     5.396
 N21 #4     N31 #5        67    9     0      1.274    1.258    0.016     0.128     6.752
 N21 #4     C41 #8        67   37     1      1.475    1.430    0.045     0.617     4.725
 N31 #5     C71 #11        9   37     1      1.403    1.393    0.010     0.043     5.529
 C21 #6     C31 #7        37   37     0      1.396    1.374    0.022     0.183     5.573
 C21 #6     H21 #17       37    5     0      1.080    1.084   -0.004     0.008     5.306
 C31 #7     C41 #8        37   37     0      1.400    1.374    0.026     0.249     5.573
 C31 #7     H31 #18       37    5     0      1.089    1.084    0.005     0.008     5.306
 C41 #8     C51 #9        37   37     0      1.399    1.374    0.025     0.248     5.573
 C51 #9     C61 #10       37   37     0      1.396    1.374    0.022     0.193     5.573
 C51 #9     H51 #19       37    5     0      1.087    1.084    0.003     0.004     5.306
 C61 #10    H61 #20       37    5     0      1.080    1.084   -0.004     0.007     5.306
 C71 #11    C81 #12       37   37     0      1.399    1.374    0.025     0.237     5.573
 C71 #11    C121 #16      37   37     0      1.399    1.374    0.025     0.237     5.573
 C81 #12    C91 #13       37   37     0      1.396    1.374    0.022     0.194     5.573
 C81 #12    H81 #21       37    5     0      1.087    1.084    0.003     0.002     5.306
 C91 #13    C101 #14      37   37     0      1.394    1.374    0.020     0.155     5.573
 C91 #13    H91 #22       37    5     0      1.087    1.084    0.003     0.003     5.306
 C101 #14   C111 #15      37   37     0      1.394    1.374    0.020     0.155     5.573
 C101 #14   H101 #23      37    5     0      1.087    1.084    0.003     0.004     5.306
 C111 #15   C121 #16      37   37     0      1.396    1.374    0.022     0.192     5.573
 C111 #15   H111 #24      37    5     0      1.087    1.084    0.003     0.003     5.306
 C121 #16   H121 #25      37    5     0      1.087    1.084    0.003     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     3.6983


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O11  N11 #3     C21   32   69   37    0     120.913    121.777     -0.864      0.018      1.123
 O11  N11 #3     C61   32   69   37    0     120.742    121.777     -1.035      0.027      1.123
 C21  N11 #3     C61   37   69   37    0     118.345    116.447      1.898      0.095      1.223
 O21  N21 #4     N31   32   67    9    0     125.535    125.531      0.004      0.000      1.325
 O21  N21 #4     C41   32   67   37    1     118.535    120.019     -1.484      0.061      1.240
 N31  N21 #4     C41    9   67   37    1     115.930    115.979     -0.049      0.000      1.186
 N21  N31 #5     C71   67    9   37    1     117.717    111.871      5.846      0.931      1.296
 N11  C21 #6     C31   69   37   37    0     121.549    116.778      4.771      0.421      0.872
 N11  C21 #6     H21   69   37    5    0     113.428    111.638      1.790      0.055      0.794
 C31  C21 #6     H21   37   37    5    0     125.023    120.571      4.452      0.237      0.563
 C21  C31 #7     C41   37   37   37    0     119.591    119.977     -0.386      0.002      0.669
 C21  C31 #7     H31   37   37    5    0     119.222    120.571     -1.349      0.023      0.563
 C41  C31 #7     H31   37   37    5    0     121.187    120.571      0.616      0.005      0.563
 N21  C41 #8     C31   67   37   37    1     119.284    114.980      4.304      0.419      1.064
 N21  C41 #8     C51   67   37   37    1     121.284    114.980      6.304      0.886      1.064
 C31  C41 #8     C51   37   37   37    0     119.432    119.977     -0.545      0.004      0.669
 C41  C51 #9     C61   37   37   37    0     119.359    119.977     -0.618      0.006      0.669
 C41  C51 #9     H51   37   37    5    0     121.885    120.571      1.314      0.021      0.563
 C61  C51 #9     H51   37   37    5    0     118.757    120.571     -1.814      0.041      0.563
 N11  C61 #10    C51   69   37   37    0     121.725    116.778      4.947      0.452      0.872
 N11  C61 #10    H61   69   37    5    0     113.256    111.638      1.618      0.045      0.794
 C51  C61 #10    H61   37   37    5    0     125.019    120.571      4.448      0.237      0.563
 N31  C71 #11    C81    9   37   37    1     120.368    121.003     -0.635      0.009      0.974
 N31  C71 #11    C121   9   37   37    1     120.371    121.003     -0.632      0.009      0.974
 C81  C71 #11    C121  37   37   37    0     119.182    119.977     -0.795      0.009      0.669
 C71  C81 #12    C91   37   37   37    0     120.435    119.977      0.458      0.003      0.669
 C71  C81 #12    H81   37   37    5    0     120.039    120.571     -0.532      0.004      0.563
 C91  C81 #12    H81   37   37    5    0     119.525    120.571     -1.046      0.014      0.563
 C81  C91 #13    C101  37   37   37    0     119.967    119.977     -0.010      0.000      0.669
 C81  C91 #13    H91   37   37    5    0     119.999    120.571     -0.572      0.004      0.563
 C101 C91 #13    H91   37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C91  C101 #14   C111  37   37   37    0     119.999    119.977      0.022      0.000      0.669
 C91  C101 #14   H101  37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C111 C101 #14   H101  37   37    5    0     120.001    120.571     -0.570      0.004      0.563
 C101 C111 #15   C121  37   37   37    0     119.967    119.977     -0.010      0.000      0.669
 C101 C111 #15   H111  37   37    5    0     120.032    120.571     -0.539      0.004      0.563
 C121 C111 #15   H111  37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C71  C121 #16   C111  37   37   37    0     120.438    119.977      0.461      0.003      0.669
 C71  C121 #16   H121  37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C111 C121 #16   H121  37   37    5    0     119.528    120.571     -1.043      0.014      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.0757


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O11  N11 #3     C21   32   69   37    0     120.913     -0.864      0.005     -0.011      1.018
 C21  N11 #3     O11   37   69   32    0     120.913     -0.864      0.032     -0.029      0.418
 O11  N11 #3     C61   32   69   37    0     120.742     -1.035      0.005     -0.014      1.018
 C61  N11 #3     O11   37   69   32    0     120.742     -1.035      0.033     -0.036      0.418
 C21  N11 #3     C61   37   69   37    0     118.345      1.898      0.032     -0.026     -0.169
 C61  N11 #3     C21   37   69   37    0     118.345      1.898      0.033     -0.027     -0.169
 O21  N21 #4     N31   32   67    9    0     125.535      0.004      0.009      0.000      0.300
 N31  N21 #4     O21    9   67   32    0     125.535      0.004      0.016      0.000      0.300
 O21  N21 #4     C41   32   67   37    2     118.535     -1.484      0.009     -0.010      0.300
 C41  N21 #4     O21   37   67   32    2     118.535     -1.484      0.045     -0.050      0.300
 N31  N21 #4     C41    9   67   37    2     115.930     -0.049      0.016     -0.001      0.300
 C41  N21 #4     N31   37   67    9    2     115.930     -0.049      0.045     -0.002      0.300
 N21  N31 #5     C71   67    9   37    1     117.717      5.846      0.016      0.073      0.300
 C71  N31 #5     N21   37    9   67    1     117.717      5.846      0.010      0.046      0.300
 N11  C21 #6     C31   69   37   37    0     121.549      4.771      0.032     -0.211     -0.555
 C31  C21 #6     N11   37   37   69    0     121.549      4.771      0.022     -0.064     -0.244
 N11  C21 #6     H21   69   37    5    0     113.428      1.790      0.032      0.056      0.391
 H21  C21 #6     N11    5   37   69    0     113.428      1.790     -0.004     -0.006      0.273
 C31  C21 #6     H21   37   37    5    0     125.023      4.452      0.022      0.061      0.250
 H21  C21 #6     C31    5   37   37    0     125.023      4.452     -0.004     -0.014      0.279
 C21  C31 #7     C41   37   37   37    0     119.591     -0.386      0.022      0.009     -0.411
 C41  C31 #7     C21   37   37   37    0     119.591     -0.386      0.026      0.010     -0.411
 C21  C31 #7     H31   37   37    5    0     119.222     -1.349      0.022     -0.019      0.250
 H31  C31 #7     C21    5   37   37    0     119.222     -1.349      0.005     -0.004      0.279
 C41  C31 #7     H31   37   37    5    0     121.187      0.616      0.026      0.010      0.250
 H31  C31 #7     C41    5   37   37    0     121.187      0.616      0.005      0.002      0.279
 N21  C41 #8     C31   67   37   37    2     119.284      4.304      0.045      0.144      0.300
 C31  C41 #8     N21   37   37   67    2     119.284      4.304      0.026      0.083      0.300
 N21  C41 #8     C51   67   37   37    2     121.284      6.304      0.045      0.212      0.300
 C51  C41 #8     N21   37   37   67    2     121.284      6.304      0.025      0.121      0.300
 C31  C41 #8     C51   37   37   37    0     119.432     -0.545      0.026      0.014     -0.411
 C51  C41 #8     C31   37   37   37    0     119.432     -0.545      0.025      0.014     -0.411
 C41  C51 #9     C61   37   37   37    0     119.359     -0.618      0.025      0.016     -0.411
 C61  C51 #9     C41   37   37   37    0     119.359     -0.618      0.022      0.014     -0.411
 C41  C51 #9     H51   37   37    5    0     121.885      1.314      0.025      0.021      0.250
 H51  C51 #9     C41    5   37   37    0     121.885      1.314      0.003      0.003      0.279
 C61  C51 #9     H51   37   37    5    0     118.757     -1.814      0.022     -0.026      0.250
 H51  C51 #9     C61    5   37   37    0     118.757     -1.814      0.003     -0.004      0.279
 N11  C61 #10    C51   69   37   37    0     121.725      4.947      0.033     -0.228     -0.555
 C51  C61 #10    N11   37   37   69    0     121.725      4.947      0.022     -0.068     -0.244
 N11  C61 #10    H61   69   37    5    0     113.256      1.618      0.033      0.053      0.391
 H61  C61 #10    N11    5   37   69    0     113.256      1.618     -0.004     -0.005      0.273
 C51  C61 #10    H61   37   37    5    0     125.019      4.448      0.022      0.063      0.250
 H61  C61 #10    C51    5   37   37    0     125.019      4.448     -0.004     -0.013      0.279
 N31  C71 #11    C81    9   37   37    1     120.368     -0.635      0.010     -0.005      0.300
 C81  C71 #11    N31   37   37    9    1     120.368     -0.635      0.025     -0.012      0.300
 N31  C71 #11    C121   9   37   37    1     120.371     -0.632      0.010     -0.005      0.300
 C121 C71 #11    N31   37   37    9    1     120.371     -0.632      0.025     -0.012      0.300
 C81  C71 #11    C121  37   37   37    0     119.182     -0.795      0.025      0.020     -0.411
 C121 C71 #11    C81   37   37   37    0     119.182     -0.795      0.025      0.020     -0.411
 C71  C81 #12    C91   37   37   37    0     120.435      0.458      0.025     -0.012     -0.411
 C91  C81 #12    C71   37   37   37    0     120.435      0.458      0.022     -0.011     -0.411
 C71  C81 #12    H81   37   37    5    0     120.039     -0.532      0.025     -0.008      0.250
 H81  C81 #12    C71    5   37   37    0     120.039     -0.532      0.003     -0.001      0.279
 C91  C81 #12    H81   37   37    5    0     119.525     -1.046      0.022     -0.015      0.250
 H81  C81 #12    C91    5   37   37    0     119.525     -1.046      0.003     -0.002      0.279
 C81  C91 #13    C101  37   37   37    0     119.967     -0.010      0.022      0.000     -0.411
 C101 C91 #13    C81   37   37   37    0     119.967     -0.010      0.020      0.000     -0.411
 C81  C91 #13    H91   37   37    5    0     119.999     -0.572      0.022     -0.008      0.250
 H91  C91 #13    C81    5   37   37    0     119.999     -0.572      0.003     -0.001      0.279
 C101 C91 #13    H91   37   37    5    0     120.034     -0.537      0.020     -0.007      0.250
 H91  C91 #13    C101   5   37   37    0     120.034     -0.537      0.003     -0.001      0.279
 C91  C101 #14   C111  37   37   37    0     119.999      0.022      0.020      0.000     -0.411
 C111 C101 #14   C91   37   37   37    0     119.999      0.022      0.020      0.000     -0.411
 C91  C101 #14   H101  37   37    5    0     120.000     -0.571      0.020     -0.007      0.250
 H101 C101 #14   C91    5   37   37    0     120.000     -0.571      0.003     -0.001      0.279
 C111 C101 #14   H101  37   37    5    0     120.001     -0.570      0.020     -0.007      0.250
 H101 C101 #14   C111   5   37   37    0     120.001     -0.570      0.003     -0.001      0.279
 C101 C111 #15   C121  37   37   37    0     119.967     -0.010      0.020      0.000     -0.411
 C121 C111 #15   C101  37   37   37    0     119.967     -0.010      0.022      0.000     -0.411
 C101 C111 #15   H111  37   37    5    0     120.032     -0.539      0.020     -0.007      0.250
 H111 C111 #15   C101   5   37   37    0     120.032     -0.539      0.003     -0.001      0.279
 C121 C111 #15   H111  37   37    5    0     120.000     -0.571      0.022     -0.008      0.250
 H111 C111 #15   C121   5   37   37    0     120.000     -0.571      0.003     -0.001      0.279
 C71  C121 #16   C111  37   37   37    0     120.438      0.461      0.025     -0.012     -0.411
 C111 C121 #16   C71   37   37   37    0     120.438      0.461      0.022     -0.011     -0.411
 C71  C121 #16   H121  37   37    5    0     120.034     -0.537      0.025     -0.008      0.250
 H121 C121 #16   C71    5   37   37    0     120.034     -0.537      0.003     -0.001      0.279
 C111 C121 #16   H121  37   37    5    0     119.528     -1.043      0.022     -0.015      0.250
 H121 C121 #16   C111   5   37   37    0     119.528     -1.043      0.003     -0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0187


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O11  N11  C21  C61 #10       32 69 37 37         0.000       0.000      0.067
 O11  N11  C61  C21 #6        32 69 37 37         0.000       0.000      0.067
 C21  N11  C61  O11 #1        37 69 37 32         0.000       0.000      0.067
 O21  N21  N31  C41 #8        32 67  9 37         0.000       0.000      0.070
 O21  N21  C41  N31 #5        32 67 37  9         0.000       0.000      0.070
 N31  N21  C41  O21 #2         9 67 37 32         0.000       0.000      0.070
 N11  C21  C31  H21 #17       69 37 37  5         0.000       0.000      0.016
 N11  C21  H21  C31 #7        69 37  5 37         0.000       0.000      0.016
 C31  C21  H21  N11 #3        37 37  5 69         0.000       0.000      0.016
 C21  C31  C41  H31 #18       37 37 37  5         0.000       0.000      0.015
 C21  C31  H31  C41 #8        37 37  5 37         0.000       0.000      0.015
 C41  C31  H31  C21 #6        37 37  5 37         0.000       0.000      0.015
 N21  C41  C31  C51 #9        67 37 37 37         0.000       0.000      0.035
 N21  C41  C51  C31 #7        67 37 37 37         0.000       0.000      0.035
 C31  C41  C51  N21 #4        37 37 37 67         0.000       0.000      0.035
 C41  C51  C61  H51 #19       37 37 37  5         0.000       0.000      0.015
 C41  C51  H51  C61 #10       37 37  5 37         0.000       0.000      0.015
 C61  C51  H51  C41 #8        37 37  5 37         0.000       0.000      0.015
 N11  C61  C51  H61 #20       69 37 37  5         0.000       0.000      0.016
 N11  C61  H61  C51 #9        69 37  5 37         0.000       0.000      0.016
 C51  C61  H61  N11 #3        37 37  5 69         0.000       0.000      0.016
 N31  C71  C81  C121 #16       9 37 37 37         2.808       0.006      0.035
 N31  C71  C121 C81 #12        9 37 37 37        -2.808       0.006      0.035
 C81  C71  C121 N31 #5        37 37 37  9         2.774       0.006      0.035
 C71  C81  C91  H81 #21       37 37 37  5         0.308       0.000      0.015
 C71  C81  H81  C91 #13       37 37  5 37        -0.307       0.000      0.015
 C91  C81  H81  C71 #11       37 37  5 37         0.305       0.000      0.015
 C81  C91  C101 H91 #22       37 37 37  5         0.059       0.000      0.015
 C81  C91  H91  C101 #14      37 37  5 37        -0.059       0.000      0.015
 C101 C91  H91  C81 #12       37 37  5 37         0.059       0.000      0.015
 C91  C101 C111 H101 #23      37 37 37  5         0.000       0.000      0.015
 C91  C101 H101 C111 #15      37 37  5 37         0.000       0.000      0.015
 C111 C101 H101 C91 #13       37 37  5 37         0.000       0.000      0.015
 C101 C111 C121 H111 #24      37 37 37  5         0.058       0.000      0.015
 C101 C111 H111 C121 #16      37 37  5 37        -0.059       0.000      0.015
 C121 C111 H111 C101 #14      37 37  5 37         0.059       0.000      0.015
 C71  C121 C111 H121 #25      37 37 37  5        -0.311       0.000      0.015
 C71  C121 H121 C111 #15      37 37  5 37         0.310       0.000      0.015
 C111 C121 H121 C71 #11       37 37  5 37        -0.309       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0182


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O11  N11 #3     C21 #6     C31      32  69  37  37     0     180.000     0.000   0.000   7.000   0.000
 O11  N11 #3     C21 #6     H21      32  69  37   5     0       0.000     0.000   0.000   7.000   0.000
 O11  N11 #3     C61 #10    C51      32  69  37  37     0     180.000     0.000   0.000   7.000   0.000
 O11  N11 #3     C61 #10    H61      32  69  37   5     0       0.000     0.000   0.000   7.000   0.000
 O21  N21 #4     N31 #5     C71      32  67   9  37     0       0.000     0.000   0.000  12.000   0.000
 O21  N21 #4     C41 #8     C31      32  67  37  37     1       0.001     0.000   0.000   1.800   0.000
 O21  N21 #4     C41 #8     C51      32  67  37  37     1    -180.000     0.000   0.000   1.800   0.000
 N11  C21 #6     C31 #7     C41      69  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 N11  C21 #6     C31 #7     H31      69  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 N11  C61 #10    C51 #9     C41      69  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N11  C61 #10    C51 #9     H51      69  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 N21  N31 #5     C71 #11    C81      67   9  37  37     1     -91.627     1.799   0.000   1.800   0.000
 N21  N31 #5     C71 #11    C121     67   9  37  37     1      91.628     1.799   0.000   1.800   0.000
 N21  C41 #8     C31 #7     C21      67  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 N21  C41 #8     C31 #7     H31      67  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N21  C41 #8     C51 #9     C61      67  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N21  C41 #8     C51 #9     H51      67  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N31  N21 #4     C41 #8     C31       9  67  37  37     1    -180.000     0.000   0.000   1.800   0.000
 N31  N21 #4     C41 #8     C51       9  67  37  37     1       0.000     0.000   0.000   1.800   0.000
 N31  C71 #11    C81 #12    C91       9  37  37  37     0    -178.033     0.008   0.000   7.000   0.000
 N31  C71 #11    C81 #12    H81       9  37  37   5     0       2.323     0.012   0.000   7.000   0.000
 N31  C71 #11    C121 #16   C111      9  37  37  37     0     178.034     0.008   0.000   7.000   0.000
 N31  C71 #11    C121 #16   H121      9  37  37   5     0      -2.326     0.012   0.000   7.000   0.000
 C21  N11 #3     C61 #10    C51      37  69  37  37     0       0.001     0.000   0.000   7.000   0.000
 C21  N11 #3     C61 #10    H61      37  69  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C21  C31 #7     C41 #8     C51      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C21 #6     N11 #3     C61      37  37  69  37     0      -0.001     0.000   0.000   7.000   0.000
 C31  C41 #8     C51 #9     C61      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C41 #8     C51 #9     H51      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C41  N21 #4     N31 #5     C71      37  67   9  37     0    -179.999     0.000   0.000  12.000   0.000
 C41  C31 #7     C21 #6     H21      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C41  C51 #9     C61 #10    H61      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C51  C41 #8     C31 #7     H31      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C61  N11 #3     C21 #6     H21      37  69  37   5     0     180.000     0.000   0.000   7.000   0.000
 C71  C81 #12    C91 #13    C101     37  37  37  37     0       0.548     0.001   0.000   7.000   0.000
 C71  C81 #12    C91 #13    H91      37  37  37   5     0    -179.384     0.001   0.000   7.000   0.000
 C71  C121 #16   C111 #15   C101     37  37  37  37     0      -0.551     0.001   0.000   7.000   0.000
 C71  C121 #16   C111 #15   H111     37  37  37   5     0     179.382     0.001   0.000   7.000   0.000
 C81  C71 #11    C121 #16   C111     37  37  37  37     0       1.250     0.003   0.000   7.000   0.000
 C81  C71 #11    C121 #16   H121     37  37  37   5     0    -179.109     0.002   0.000   7.000   0.000
 C81  C91 #13    C101 #14   C111     37  37  37  37     0       0.166     0.000   0.000   7.000   0.000
 C81  C91 #13    C101 #14   H101     37  37  37   5     0    -179.836     0.000   0.000   7.000   0.000
 C91  C81 #12    C71 #11    C121     37  37  37  37     0      -1.249     0.003   0.000   7.000   0.000
 C91  C101 #14   C111 #15   C121     37  37  37  37     0      -0.165     0.000   0.000   7.000   0.000
 C91  C101 #14   C111 #15   H111     37  37  37   5     0     179.902     0.000   0.000   7.000   0.000
 C101 C91 #13    C81 #12    H81      37  37  37   5     0    -179.806     0.000   0.000   7.000   0.000
 C101 C111 #15   C121 #16   H121     37  37  37   5     0     179.807     0.000   0.000   7.000   0.000
 C111 C101 #14   C91 #13    H91      37  37  37   5     0    -179.901     0.000   0.000   7.000   0.000
 C121 C71 #11    C81 #12    H81      37  37  37   5     0     179.107     0.002   0.000   7.000   0.000
 C121 C111 #15   C101 #14   H101     37  37  37   5     0     179.837     0.000   0.000   7.000   0.000
 H21  C21 #6     C31 #7     H31       5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H51  C51 #9     C61 #10    H61       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H81  C81 #12    C91 #13    H91       5  37  37   5     0       0.262     0.000   0.000   7.000   0.000
 H91  C91 #13    C101 #14   H101      5  37  37   5     0       0.096     0.000   0.000   7.000   0.000
 H101 C101 #14   C111 #15   H111      5  37  37   5     0      -0.095     0.000   0.000   7.000   0.000
 H111 C111 #15   C121 #16   H121      5  37  37   5     0      -0.260     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.6503


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    38.480    35.074    63.205   -28.131    -0.192     3.597

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N21 #4     N11 #3      4.286   -0.053    0.017   -0.070   37.961  3.840  0.072 
 C21 #6     O21 #2      4.167   -0.059    0.033   -0.091    3.016  3.955  0.064 
 C21 #6     N21 #4      3.761   -0.050    0.163   -0.213   -3.432  4.035  0.067 
 C31 #7     O11 #1      3.581   -0.023    0.223   -0.246    7.717  3.955  0.064 
 C31 #7     O21 #2      2.771    2.251    3.530   -1.279    8.381  3.955  0.064 
 C31 #7     N31 #5      3.603   -0.013    0.256   -0.269    3.948  4.015  0.066 
 C41 #8     O11 #1      4.077   -0.062    0.044   -0.105    1.690  3.955  0.064 
 C41 #8     N11 #3      2.811    2.501    3.886   -1.386   -1.392  4.035  0.067 
 C51 #9     O11 #1      3.583   -0.024    0.222   -0.245    7.713  3.955  0.064 
 C51 #9     O21 #2      3.645   -0.040    0.180   -0.219    6.400  3.955  0.064 
 C51 #9     N31 #5      2.759    2.855    4.349   -1.494    5.134  4.015  0.066 
 C51 #9     C21 #6      2.777    4.218    6.149   -1.930    0.800  4.193  0.068 
 C61 #10    N21 #4      3.776   -0.052    0.155   -0.207   -3.418  4.035  0.067 
 C61 #10    N31 #5      4.154   -0.063    0.043   -0.106    1.845  4.015  0.066 
 C61 #10    C31 #7      2.772    4.287    6.238   -1.951    0.801  4.193  0.068 
 C71 #11    O21 #2      2.678    3.221    4.812   -1.591  -10.345  3.955  0.064 
 C71 #11    C31 #7      4.773   -0.045    0.012   -0.058   -1.849  4.193  0.068 
 C71 #11    C41 #8      3.635    0.051    0.394   -0.344   -0.339  4.193  0.068 
 C71 #11    C51 #9      4.161   -0.068    0.075   -0.142   -2.117  4.193  0.068 
 C81 #12    O21 #2      3.360    0.102    0.473   -0.371    9.245  3.955  0.064 
 C81 #12    N21 #4      3.181    0.511    1.140   -0.629  -10.038  4.035  0.067 
 C81 #12    C41 #8      4.489   -0.059    0.028   -0.087    0.307  4.193  0.068 
 C91 #13    O21 #2      4.402   -0.048    0.016   -0.064    7.082  3.955  0.064 
 C91 #13    N21 #4      4.440   -0.052    0.019   -0.072   -9.630  4.035  0.067 
 C91 #13    N31 #5      3.709   -0.043    0.179   -0.223    3.836  4.015  0.066 
 C101 #14   N31 #5      4.204   -0.062    0.037   -0.098    4.519  4.015  0.066 
 C101 #14   C71 #11     2.801    3.869    5.693   -1.824   -2.345  4.193  0.068 
 C111 #15   O21 #2      4.402   -0.048    0.016   -0.064    7.082  3.955  0.064 
 C111 #15   N21 #4      4.440   -0.052    0.019   -0.072   -9.630  4.035  0.067 
 C111 #15   N31 #5      3.709   -0.043    0.179   -0.223    3.836  4.015  0.066 
 C111 #15   C81 #12     2.789    4.046    5.924   -1.878    1.974  4.193  0.068 
 C121 #16   O21 #2      3.361    0.102    0.473   -0.371    9.245  3.955  0.064 
 C121 #16   N21 #4      3.181    0.511    1.140   -0.629  -10.037  4.035  0.067 
 C121 #16   C41 #8      4.489   -0.059    0.028   -0.087    0.307  4.193  0.068 
 C121 #16   C91 #13     2.789    4.046    5.924   -1.878    1.974  4.193  0.068 
 H21 #17    O11 #1      2.465    0.730    1.248   -0.519  -11.139  3.368  0.034 
 H21 #17    C41 #8      3.426   -0.008    0.087   -0.095   -0.301  3.793  0.025 
 H21 #17    C51 #9      3.852   -0.024    0.020   -0.044   -1.915  3.793  0.025 
 H21 #17    C61 #10     3.314    0.012    0.130   -0.118   -0.672  3.793  0.025 
 H31 #18    O21 #2      2.466    0.728    1.247   -0.518  -12.534  3.368  0.034 
 H31 #18    N11 #3      3.400   -0.029    0.048   -0.077    6.182  3.526  0.030 
 H31 #18    N21 #4      2.708    0.343    0.681   -0.337   11.758  3.526  0.030 
 H31 #18    C51 #9      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H31 #18    C61 #10     3.860   -0.024    0.020   -0.044   -0.771  3.793  0.025 
 H31 #18    H21 #17     2.548    0.025    0.142   -0.117    2.157  2.970  0.022 
 H51 #19    N11 #3      3.399   -0.029    0.049   -0.077    6.185  3.526  0.030 
 H51 #19    N21 #4      2.760    0.258    0.557   -0.298   11.539  3.526  0.030 
 H51 #19    N31 #5      2.487    0.902    1.458   -0.556   -7.580  3.489  0.031 
 H51 #19    C21 #6      3.863   -0.024    0.019   -0.044   -0.770  3.793  0.025 
 H51 #19    C31 #7      3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H51 #19    C71 #11     3.798   -0.025    0.024   -0.049    2.317  3.793  0.025 
 H61 #20    O11 #1      2.461    0.747    1.272   -0.525  -11.160  3.368  0.034 
 H61 #20    C21 #6      3.313    0.012    0.131   -0.119   -0.672  3.793  0.025 
 H61 #20    C31 #7      3.848   -0.024    0.020   -0.045   -1.917  3.793  0.025 
 H61 #20    C41 #8      3.425   -0.008    0.088   -0.096   -0.301  3.793  0.025 
 H61 #20    H51 #19     2.540    0.028    0.147   -0.119    2.163  2.970  0.022 
 H81 #21    O21 #2      3.524   -0.032    0.019   -0.051   -8.821  3.368  0.034 
 H81 #21    N21 #4      3.264   -0.020    0.080   -0.101   13.047  3.526  0.030 
 H81 #21    N31 #5      2.666    0.376    0.732   -0.356   -5.309  3.489  0.031 
 H81 #21    C101 #14    3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H81 #21    C111 #15    3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H81 #21    C121 #16    3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H91 #22    C71 #11     3.410   -0.006    0.093   -0.098    1.933  3.793  0.025 
 H91 #22    C111 #15    3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H91 #22    C121 #16    3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H91 #22    H81 #21     2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H101 #23   C71 #11     3.889   -0.024    0.018   -0.042    2.264  3.793  0.025 
 H101 #23   C81 #12     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H101 #23   C121 #16    3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H101 #23   H91 #22     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H111 #24   C71 #11     3.410   -0.006    0.093   -0.098    1.933  3.793  0.025 
 H111 #24   C81 #12     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H111 #24   C91 #13     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H111 #24   H101 #23    2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H121 #25   O21 #2      3.524   -0.032    0.019   -0.051   -8.821  3.368  0.034 
 H121 #25   N21 #4      3.264   -0.020    0.080   -0.101   13.047  3.526  0.030 
 H121 #25   N31 #5      2.666    0.376    0.732   -0.356   -5.308  3.489  0.031 
 H121 #25   C81 #12     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H121 #25   C91 #13     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H121 #25   C101 #14    3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H121 #25   H111 #24    2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COVHUQ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C3 #2         3    O3 #3         7    S2 #4        15
 S4 #5        15    S5 #6        15    H11 #7        5    H12 #8        5
 H13 #9        5    S4B #10      15    C3B #11       3    O3B #12       7
 S2B #13      15    C1B #14       1    H11B #15      5    H12B #16      5
 H13B #17      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C3 #2       C=OS   O3 #3       O=C    S2 #4       S   
 S4 #5       S      S5 #6       S      H11 #7      HC     H12 #8      HC  
 H13 #9      HC     S4B #10     S      C3B #11     C=OS   O3B #12     O=C 
 S2B #13     S      C1B #14     CR     H11B #15    HC     H12B #16    HC  
 H13B #17    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.230    C3 #2      0.852    O3 #3     -0.570    S2 #4     -0.371
 S4 #5     -0.141    S5 #6      0.000    H11 #7     0.000    H12 #8     0.000
 H13 #9     0.000    S4B #10   -0.141    C3B #11    0.852    O3B #12   -0.570
 S2B #13   -0.371    C1B #14    0.230    H11B #15   0.000    H12B #16   0.000
 H13B #17   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C3 #2      0.000    O3 #3      0.000    S2 #4      0.000
 S4 #5      0.000    S5 #6      0.000    H11 #7     0.000    H12 #8     0.000
 H13 #9     0.000    S4B #10    0.000    C3B #11    0.000    O3B #12    0.000
 S2B #13    0.000    C1B #14    0.000    H11B #15   0.000    H12B #16   0.000
 H13B #17   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -34.84357
 
 Bond Stretching          0.12307
 Angle Bending            1.25499
 Out-of-Plane Bending     0.00179
 Stretch-Bend            -0.02497
 Bond Torsion
     Rotatable Bonds    -16.91025
     Ring Bonds           0.00000
     Total Torsion      -16.91025
 Nonbonded
     vdW Repulsion       13.67375
     vdW Attraction      -9.63828
     Net vdW              4.03547
 Electrostatic          -23.32369
 
     RMS gradient =  1.30E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      S2 #4          1   15     0      1.805    1.805    0.000     0.000     2.893
 C1 #1      H11 #7         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H12 #8         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H13 #9         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #2      O3 #3          3    7     0      1.223    1.222    0.001     0.001    12.950
 C3 #2      S2 #4          3   15     0      1.758    1.748    0.010     0.026     3.536
 C3 #2      S4 #5          3   15     0      1.759    1.748    0.011     0.030     3.536
 S4 #5      S5 #6         15   15     0      2.055    2.050    0.005     0.004     2.531
 S5 #6      S4B #10       15   15     0      2.054    2.050    0.004     0.004     2.531
 S4B #10    C3B #11       15    3     0      1.759    1.748    0.011     0.031     3.536
 C3B #11    O3B #12        3    7     0      1.223    1.222    0.001     0.001    12.950
 C3B #11    S2B #13        3   15     0      1.758    1.748    0.010     0.026     3.536
 S2B #13    C1B #14       15    1     0      1.805    1.805    0.000     0.000     2.893
 C1B #14    H11B #15       1    5     0      1.093    1.093    0.000     0.000     4.766
 C1B #14    H12B #16       1    5     0      1.094    1.093    0.001     0.000     4.766
 C1B #14    H13B #17       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.1231


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   C1 #1      H11   15    1    5    0     109.191    109.609     -0.418      0.002      0.576
 S2   C1 #1      H12   15    1    5    0     110.658    109.609      1.049      0.014      0.576
 S2   C1 #1      H13   15    1    5    0     110.662    109.609      1.053      0.014      0.576
 H11  C1 #1      H12    5    1    5    0     108.375    108.836     -0.461      0.002      0.516
 H11  C1 #1      H13    5    1    5    0     108.376    108.836     -0.460      0.002      0.516
 H12  C1 #1      H13    5    1    5    0     109.516    108.836      0.680      0.005      0.516
 O3   C3 #2      S2     7    3   15    0     122.492    123.313     -0.821      0.016      1.101
 O3   C3 #2      S4     7    3   15    0     124.141    123.313      0.828      0.016      1.101
 S2   C3 #2      S4    15    3   15    0     113.365    115.620     -2.255      0.126      1.109
 C1   S2 #4      C3     1   15    3    0      99.236     97.326      1.910      0.105      1.325
 C3   S4 #5      S5     3   15   15    0     102.684     99.399      3.285      0.324      1.403
 S4   S5 #6      S4B   15   15   15    0     105.078    104.893      0.185      0.001      1.413
 S5   S4B #10    C3B   15   15    3    0     102.682     99.399      3.283      0.324      1.403
 S4B  C3B #11    O3B   15    3    7    0     124.143    123.313      0.830      0.017      1.101
 S4B  C3B #11    S2B   15    3   15    0     113.366    115.620     -2.254      0.125      1.109
 O3B  C3B #11    S2B    7    3   15    0     122.490    123.313     -0.823      0.016      1.101
 C3B  S2B #13    C1B    3   15    1    0      99.237     97.326      1.911      0.105      1.325
 S2B  C1B #14    H11B  15    1    5    0     109.191    109.609     -0.418      0.002      0.576
 S2B  C1B #14    H12B  15    1    5    0     110.655    109.609      1.046      0.014      0.576
 S2B  C1B #14    H13B  15    1    5    0     110.661    109.609      1.052      0.014      0.576
 H11B C1B #14    H12B   5    1    5    0     108.377    108.836     -0.459      0.002      0.516
 H11B C1B #14    H13B   5    1    5    0     108.376    108.836     -0.460      0.002      0.516
 H12B C1B #14    H13B   5    1    5    0     109.518    108.836      0.682      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.2550


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   C1 #1      H11   15    1    5    0     109.191     -0.418      0.000      0.000      0.255
 H11  C1 #1      S2     5    1   15    0     109.191     -0.418      0.000      0.000      0.018
 S2   C1 #1      H12   15    1    5    0     110.658      1.049      0.000      0.000      0.255
 H12  C1 #1      S2     5    1   15    0     110.658      1.049      0.000      0.000      0.018
 S2   C1 #1      H13   15    1    5    0     110.662      1.053      0.000      0.000      0.255
 H13  C1 #1      S2     5    1   15    0     110.662      1.053      0.000      0.000      0.018
 H11  C1 #1      H12    5    1    5    0     108.375     -0.461      0.000      0.000      0.115
 H12  C1 #1      H11    5    1    5    0     108.375     -0.461      0.000      0.000      0.115
 H11  C1 #1      H13    5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H13  C1 #1      H11    5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H12  C1 #1      H13    5    1    5    0     109.516      0.680      0.000      0.000      0.115
 H13  C1 #1      H12    5    1    5    0     109.516      0.680      0.000      0.000      0.115
 O3   C3 #2      S2     7    3   15    0     122.492     -0.821      0.001     -0.001      0.300
 S2   C3 #2      O3    15    3    7    0     122.492     -0.821      0.010     -0.011      0.500
 O3   C3 #2      S4     7    3   15    0     124.141      0.828      0.001      0.001      0.300
 S4   C3 #2      O3    15    3    7    0     124.141      0.828      0.011      0.012      0.500
 S2   C3 #2      S4    15    3   15    0     113.365     -2.255      0.010     -0.029      0.500
 S4   C3 #2      S2    15    3   15    0     113.365     -2.255      0.011     -0.031      0.500
 C1   S2 #4      C3     1   15    3    0      99.236      1.910      0.000      0.000      0.300
 C3   S2 #4      C1     3   15    1    0      99.236      1.910      0.010      0.015      0.300
 C3   S4 #5      S5     3   15   15    0     102.684      3.285      0.011      0.023      0.250
 S5   S4 #5      C3    15   15    3    0     102.684      3.285      0.005      0.009      0.250
 S4   S5 #6      S4B   15   15   15    0     105.078      0.185      0.005      0.001      0.250
 S4B  S5 #6      S4    15   15   15    0     105.078      0.185      0.004      0.001      0.250
 S5   S4B #10    C3B   15   15    3    0     102.682      3.283      0.004      0.009      0.250
 C3B  S4B #10    S5     3   15   15    0     102.682      3.283      0.011      0.023      0.250
 S4B  C3B #11    O3B   15    3    7    0     124.143      0.830      0.011      0.012      0.500
 O3B  C3B #11    S4B    7    3   15    0     124.143      0.830      0.001      0.001      0.300
 S4B  C3B #11    S2B   15    3   15    0     113.366     -2.254      0.011     -0.031      0.500
 S2B  C3B #11    S4B   15    3   15    0     113.366     -2.254      0.010     -0.029      0.500
 O3B  C3B #11    S2B    7    3   15    0     122.490     -0.823      0.001     -0.001      0.300
 S2B  C3B #11    O3B   15    3    7    0     122.490     -0.823      0.010     -0.011      0.500
 C3B  S2B #13    C1B    3   15    1    0      99.237      1.911      0.010      0.015      0.300
 C1B  S2B #13    C3B    1   15    3    0      99.237      1.911      0.000      0.000      0.300
 S2B  C1B #14    H11B  15    1    5    0     109.191     -0.418      0.000      0.000      0.255
 H11B C1B #14    S2B    5    1   15    0     109.191     -0.418      0.000      0.000      0.018
 S2B  C1B #14    H12B  15    1    5    0     110.655      1.046      0.000      0.000      0.255
 H12B C1B #14    S2B    5    1   15    0     110.655      1.046      0.001      0.000      0.018
 S2B  C1B #14    H13B  15    1    5    0     110.661      1.052      0.000      0.000      0.255
 H13B C1B #14    S2B    5    1   15    0     110.661      1.052      0.000      0.000      0.018
 H11B C1B #14    H12B   5    1    5    0     108.377     -0.459      0.000      0.000      0.115
 H12B C1B #14    H11B   5    1    5    0     108.377     -0.459      0.001      0.000      0.115
 H11B C1B #14    H13B   5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H13B C1B #14    H11B   5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H12B C1B #14    H13B   5    1    5    0     109.518      0.682      0.001      0.000      0.115
 H13B C1B #14    H12B   5    1    5    0     109.518      0.682      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0250


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   C3   S2   S4 #5          7  3 15 15        -0.330       0.000      0.130
 O3   C3   S4   S2 #4          7  3 15 15         0.337       0.000      0.130
 S2   C3   S4   O3 #3         15  3 15  7        -0.304       0.000      0.130
 S4B  C3B  O3B  S2B #13       15  3  7 15        -0.336       0.000      0.130
 S4B  C3B  S2B  O3B #12       15  3 15  7         0.303       0.000      0.130
 O3B  C3B  S2B  S4B #10        7  3 15 15        -0.330       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0018


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   S2 #4      C3 #2      O3        1  15   3   7     0      -0.202     0.000   0.000   1.423   0.000
 C1   S2 #4      C3 #2      S4        1  15   3  15     0    -179.842     0.000   0.000   1.423   0.000
 C3   S2 #4      C1 #1      H11       3  15   1   5     0    -179.956     0.000   0.000   0.000   0.400
 C3   S2 #4      C1 #1      H12       3  15   1   5     0     -60.750     0.000   0.000   0.000   0.400
 C3   S2 #4      C1 #1      H13       3  15   1   5     0      60.835     0.000   0.000   0.000   0.400
 C3   S4 #5      S5 #6      S4B       3  15  15  15     0      85.762    -8.616  -1.400  -8.300   1.000
 O3   C3 #2      S4 #5      S5        7   3  15  15     0      13.938     0.083   0.000   1.423   0.000
 S2   C3 #2      S4 #5      S5       15   3  15  15     0    -166.429     0.078   0.000   1.423   0.000
 S4   S5 #6      S4B #10    C3B      15  15  15   3     0      85.768    -8.616  -1.400  -8.300   1.000
 S5   S4B #10    C3B #11    O3B      15  15   3   7     0      13.936     0.083   0.000   1.423   0.000
 S5   S4B #10    C3B #11    S2B      15  15   3  15     0    -166.430     0.078   0.000   1.423   0.000
 S4B  C3B #11    S2B #13    C1B      15   3  15   1     0    -179.843     0.000   0.000   1.423   0.000
 C3B  S2B #13    C1B #14    H11B      3  15   1   5     0    -179.956     0.000   0.000   0.000   0.400
 C3B  S2B #13    C1B #14    H12B      3  15   1   5     0     -60.749     0.000   0.000   0.000   0.400
 C3B  S2B #13    C1B #14    H13B      3  15   1   5     0      60.835     0.000   0.000   0.000   0.400
 O3B  C3B #11    S2B #13    C1B       7   3  15   1     0      -0.202     0.000   0.000   1.423   0.000

   TOTAL TORSION STRAIN ENERGY =   -16.9102


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -36.198     4.035    13.674    -9.638   -23.324   -16.910

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      C1 #1       2.807    1.052    1.915   -0.864  -11.429  3.747  0.067 
 S4 #5      C1 #1       4.367   -0.119    0.073   -0.192   -1.829  4.180  0.128 
 S5 #6      O3 #3       3.081    1.398    2.700   -1.302    0.000  4.040  0.113 
 S5 #6      S2 #4       4.622   -0.241    0.130   -0.371    0.000  4.369  0.268 
 H11 #7     C3 #2       3.694   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H12 #8     C3 #2       2.905    0.165    0.399   -0.234    0.000  3.633  0.027 
 H12 #8     O3 #3       2.727    0.101    0.341   -0.240    0.000  3.280  0.036 
 H13 #9     C3 #2       2.906    0.164    0.398   -0.234    0.000  3.633  0.027 
 H13 #9     O3 #3       2.726    0.102    0.342   -0.241    0.000  3.280  0.036 
 S4B #10    C3 #2       3.902   -0.093    0.324   -0.417   -7.570  4.198  0.129 
 S4B #10    O3 #3       3.958   -0.111    0.146   -0.258    6.660  4.040  0.113 
 S4B #10    S2 #4       5.282   -0.132    0.022   -0.154    3.258  4.369  0.268 
 C3B #11    S4 #5       3.902   -0.093    0.324   -0.417   -7.570  4.198  0.129 
 O3B #12    S4 #5       3.958   -0.111    0.146   -0.258    6.659  4.040  0.113 
 O3B #12    S5 #6       3.081    1.398    2.700   -1.302    0.000  4.040  0.113 
 S2B #13    S4 #5       5.282   -0.132    0.022   -0.154    3.258  4.369  0.268 
 S2B #13    S5 #6       4.622   -0.241    0.130   -0.371    0.000  4.369  0.268 
 C1B #14    S4B #10     4.367   -0.119    0.073   -0.192   -1.828  4.180  0.128 
 C1B #14    O3B #12     2.807    1.052    1.916   -0.864  -11.429  3.747  0.067 
 H11B #15   C3B #11     3.694   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H12B #16   C3B #11     2.905    0.165    0.399   -0.234    0.000  3.633  0.027 
 H12B #16   O3B #12     2.727    0.101    0.341   -0.240    0.000  3.280  0.036 
 H13B #17   C3B #11     2.906    0.164    0.398   -0.234    0.000  3.633  0.027 
 H13B #17   O3B #12     2.726    0.102    0.342   -0.241    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COVMAB
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N2 #1         9    C1 #2         3    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    H11 #7        5    H41 #8        5
 H42 #9        5    H43 #10       5    H51 #11       5    H52 #12       5
 H53 #13       5    H61 #14       5    H62 #15       5    H63 #16       5
 C1B #17       3    N2B #18       9    H11B #19      5    C3B #20       1
 C4B #21       1    C5B #22       1    C6B #23       1    H41B #24      5
 H42B #25      5    H43B #26      5    H51B #27      5    H52B #28      5
 H53B #29      5    H61B #30      5    H62B #31      5    H63B #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N2 #1       N=C    C1 #2       C=N    C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     H11 #7      HC     H41 #8      HC  
 H42 #9      HC     H43 #10     HC     H51 #11     HC     H52 #12     HC  
 H53 #13     HC     H61 #14     HC     H62 #15     HC     H63 #16     HC  
 C1B #17     C=N    N2B #18     N=C    H11B #19    HC     C3B #20     CR  
 C4B #21     CR     C5B #22     CR     C6B #23     CR     H41B #24    HC  
 H42B #25    HC     H43B #26    HC     H51B #27    HC     H52B #28    HC  
 H53B #29    HC     H61B #30    HC     H62B #31    HC     H63B #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N2 #1     -0.696    C1 #2      0.390    C3 #3      0.246    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    H11 #7     0.060    H41 #8     0.000
 H42 #9     0.000    H43 #10    0.000    H51 #11    0.000    H52 #12    0.000
 H53 #13    0.000    H61 #14    0.000    H62 #15    0.000    H63 #16    0.000
 C1B #17    0.390    N2B #18   -0.696    H11B #19   0.060    C3B #20    0.246
 C4B #21    0.000    C5B #22    0.000    C6B #23    0.000    H41B #24   0.000
 H42B #25   0.000    H43B #26   0.000    H51B #27   0.000    H52B #28   0.000
 H53B #29   0.000    H61B #30   0.000    H62B #31   0.000    H63B #32   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N2 #1      0.000    C1 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    H11 #7     0.000    H41 #8     0.000
 H42 #9     0.000    H43 #10    0.000    H51 #11    0.000    H52 #12    0.000
 H53 #13    0.000    H61 #14    0.000    H62 #15    0.000    H63 #16    0.000
 C1B #17    0.000    N2B #18    0.000    H11B #19   0.000    C3B #20    0.000
 C4B #21    0.000    C5B #22    0.000    C6B #23    0.000    H41B #24   0.000
 H42B #25   0.000    H43B #26   0.000    H51B #27   0.000    H52B #28   0.000
 H53B #29   0.000    H61B #30   0.000    H62B #31   0.000    H63B #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     54.88679
 
 Bond Stretching          1.59280
 Angle Bending            7.93356
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.27603
 Bond Torsion
     Rotatable Bonds      3.42984
     Ring Bonds           0.00000
     Total Torsion        3.42984
 Nonbonded
     vdW Repulsion       44.23431
     vdW Attraction     -25.91291
     Net vdW             18.32140
 Electrostatic           23.33318
 
     RMS gradient =  2.10E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N2 #1      C1 #2          9    3     0      1.283    1.290   -0.007     0.039    10.077
 N2 #1      C3 #3          9    1     0      1.475    1.458    0.017     0.096     4.763
 C1 #2      H11 #7         3    5     0      1.102    1.101    0.001     0.000     4.650
 C1 #2      C1B #17        3    3     1      1.494    1.489    0.005     0.007     4.418
 C3 #3      C4 #4          1    1     0      1.534    1.508    0.026     0.192     4.258
 C3 #3      C5 #5          1    1     0      1.534    1.508    0.026     0.191     4.258
 C3 #3      C6 #6          1    1     0      1.537    1.508    0.029     0.249     4.258
 C4 #4      H41 #8         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H42 #9         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #4      H43 #10        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H51 #11        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H52 #12        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #5      H53 #13        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H61 #14        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #6      H62 #15        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #6      H63 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C1B #17    N2B #18        3    9     0      1.283    1.290   -0.007     0.040    10.077
 C1B #17    H11B #19       3    5     0      1.102    1.101    0.001     0.000     4.650
 N2B #18    C3B #20        9    1     0      1.475    1.458    0.017     0.097     4.763
 C3B #20    C4B #21        1    1     0      1.534    1.508    0.026     0.191     4.258
 C3B #20    C5B #22        1    1     0      1.534    1.508    0.026     0.191     4.258
 C3B #20    C6B #23        1    1     0      1.537    1.508    0.029     0.249     4.258
 C4B #21    H41B #24       1    5     0      1.095    1.093    0.002     0.002     4.766
 C4B #21    H42B #25       1    5     0      1.096    1.093    0.003     0.003     4.766
 C4B #21    H43B #26       1    5     0      1.096    1.093    0.003     0.003     4.766
 C5B #22    H51B #27       1    5     0      1.096    1.093    0.003     0.003     4.766
 C5B #22    H52B #28       1    5     0      1.095    1.093    0.002     0.002     4.766
 C5B #22    H53B #29       1    5     0      1.096    1.093    0.003     0.003     4.766
 C6B #23    H61B #30       1    5     0      1.096    1.093    0.003     0.002     4.766
 C6B #23    H62B #31       1    5     0      1.096    1.093    0.003     0.004     4.766
 C6B #23    H63B #32       1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     1.5928


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N2 #1      C3     3    9    1    0     117.957    106.409     11.548      2.360      0.878
 N2   C1 #2      H11    9    3    5    0     126.123    119.491      6.632      0.573      0.623
 N2   C1 #2      C1B    9    3    3    1     118.624    115.704      2.920      0.192      1.050
 H11  C1 #2      C1B    5    3    3    1     115.253    113.762      1.491      0.045      0.943
 N2   C3 #3      C4     9    1    1    0     110.839    108.194      2.645      0.171      1.136
 N2   C3 #3      C5     9    1    1    0     110.841    108.194      2.647      0.171      1.136
 N2   C3 #3      C6     9    1    1    0     105.980    108.194     -2.214      0.124      1.136
 C4   C3 #3      C5     1    1    1    0     111.331    109.608      1.723      0.055      0.851
 C4   C3 #3      C6     1    1    1    0     108.832    109.608     -0.776      0.011      0.851
 C5   C3 #3      C6     1    1    1    0     108.834    109.608     -0.774      0.011      0.851
 C3   C4 #4      H41    1    1    5    0     111.864    110.549      1.315      0.024      0.636
 C3   C4 #4      H42    1    1    5    0     111.076    110.549      0.527      0.004      0.636
 C3   C4 #4      H43    1    1    5    0     111.073    110.549      0.524      0.004      0.636
 H41  C4 #4      H42    5    1    5    0     107.328    108.836     -1.508      0.026      0.516
 H41  C4 #4      H43    5    1    5    0     107.341    108.836     -1.495      0.026      0.516
 H42  C4 #4      H43    5    1    5    0     107.959    108.836     -0.877      0.009      0.516
 C3   C5 #5      H51    1    1    5    0     111.074    110.549      0.525      0.004      0.636
 C3   C5 #5      H52    1    1    5    0     111.865    110.549      1.316      0.024      0.636
 C3   C5 #5      H53    1    1    5    0     111.073    110.549      0.524      0.004      0.636
 H51  C5 #5      H52    5    1    5    0     107.343    108.836     -1.493      0.025      0.516
 H51  C5 #5      H53    5    1    5    0     107.959    108.836     -0.877      0.009      0.516
 H52  C5 #5      H53    5    1    5    0     107.327    108.836     -1.509      0.026      0.516
 C3   C6 #6      H61    1    1    5    0     111.419    110.549      0.870      0.010      0.636
 C3   C6 #6      H62    1    1    5    0     111.092    110.549      0.543      0.004      0.636
 C3   C6 #6      H63    1    1    5    0     111.094    110.549      0.545      0.004      0.636
 H61  C6 #6      H62    5    1    5    0     107.943    108.836     -0.893      0.009      0.516
 H61  C6 #6      H63    5    1    5    0     107.948    108.836     -0.888      0.009      0.516
 H62  C6 #6      H63    5    1    5    0     107.165    108.836     -1.671      0.032      0.516
 C1   C1B #17    N2B    3    3    9    1     118.623    115.704      2.919      0.192      1.050
 C1   C1B #17    H11B   3    3    5    1     115.253    113.762      1.491      0.045      0.943
 N2B  C1B #17    H11B   9    3    5    0     126.124    119.491      6.633      0.573      0.623
 C1B  N2B #18    C3B    3    9    1    0     117.957    106.409     11.548      2.360      0.878
 N2B  C3B #20    C4B    9    1    1    0     110.840    108.194      2.646      0.171      1.136
 N2B  C3B #20    C5B    9    1    1    0     110.838    108.194      2.644      0.171      1.136
 N2B  C3B #20    C6B    9    1    1    0     105.980    108.194     -2.214      0.124      1.136
 C4B  C3B #20    C5B    1    1    1    0     111.333    109.608      1.725      0.055      0.851
 C4B  C3B #20    C6B    1    1    1    0     108.835    109.608     -0.773      0.011      0.851
 C5B  C3B #20    C6B    1    1    1    0     108.832    109.608     -0.776      0.011      0.851
 C3B  C4B #21    H41B   1    1    5    0     111.864    110.549      1.315      0.024      0.636
 C3B  C4B #21    H42B   1    1    5    0     111.075    110.549      0.526      0.004      0.636
 C3B  C4B #21    H43B   1    1    5    0     111.075    110.549      0.526      0.004      0.636
 H41B C4B #21    H42B   5    1    5    0     107.327    108.836     -1.509      0.026      0.516
 H41B C4B #21    H43B   5    1    5    0     107.341    108.836     -1.495      0.026      0.516
 H42B C4B #21    H43B   5    1    5    0     107.958    108.836     -0.878      0.009      0.516
 C3B  C5B #22    H51B   1    1    5    0     111.075    110.549      0.526      0.004      0.636
 C3B  C5B #22    H52B   1    1    5    0     111.864    110.549      1.315      0.024      0.636
 C3B  C5B #22    H53B   1    1    5    0     111.078    110.549      0.529      0.004      0.636
 H51B C5B #22    H52B   5    1    5    0     107.343    108.836     -1.493      0.025      0.516
 H51B C5B #22    H53B   5    1    5    0     107.956    108.836     -0.880      0.009      0.516
 H52B C5B #22    H53B   5    1    5    0     107.325    108.836     -1.511      0.026      0.516
 C3B  C6B #23    H61B   1    1    5    0     111.422    110.549      0.873      0.011      0.636
 C3B  C6B #23    H62B   1    1    5    0     111.100    110.549      0.551      0.004      0.636
 C3B  C6B #23    H63B   1    1    5    0     111.094    110.549      0.545      0.004      0.636
 H61B C6B #23    H62B   5    1    5    0     107.943    108.836     -0.893      0.009      0.516
 H61B C6B #23    H63B   5    1    5    0     107.939    108.836     -0.897      0.009      0.516
 H62B C6B #23    H63B   5    1    5    0     107.163    108.836     -1.673      0.032      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.9336


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N2 #1      C3     3    9    1    0     117.957     11.548     -0.007     -0.123      0.580
 C3   N2 #1      C1     1    9    3    0     117.957     11.548      0.017      0.161      0.326
 N2   C1 #2      H11    9    3    5    0     126.123      6.632     -0.007     -0.082      0.669
 H11  C1 #2      N2     5    3    9    0     126.123      6.632      0.001      0.001      0.037
 N2   C1 #2      C1B    9    3    3    1     118.624      2.920     -0.007     -0.016      0.300
 C1B  C1 #2      N2     3    3    9    1     118.624      2.920      0.005      0.011      0.300
 H11  C1 #2      C1B    5    3    3    1     115.253      1.491      0.001      0.000      0.133
 C1B  C1 #2      H11    3    3    5    1     115.253      1.491      0.005      0.005      0.251
 N2   C3 #3      C4     9    1    1    0     110.839      2.645      0.017      0.034      0.300
 C4   C3 #3      N2     1    1    9    0     110.839      2.645      0.026      0.051      0.300
 N2   C3 #3      C5     9    1    1    0     110.841      2.647      0.017      0.034      0.300
 C5   C3 #3      N2     1    1    9    0     110.841      2.647      0.026      0.051      0.300
 N2   C3 #3      C6     9    1    1    0     105.980     -2.214      0.017     -0.028      0.300
 C6   C3 #3      N2     1    1    9    0     105.980     -2.214      0.029     -0.049      0.300
 C4   C3 #3      C5     1    1    1    0     111.331      1.723      0.026      0.023      0.206
 C5   C3 #3      C4     1    1    1    0     111.331      1.723      0.026      0.023      0.206
 C4   C3 #3      C6     1    1    1    0     108.832     -0.776      0.026     -0.010      0.206
 C6   C3 #3      C4     1    1    1    0     108.832     -0.776      0.029     -0.012      0.206
 C5   C3 #3      C6     1    1    1    0     108.834     -0.774      0.026     -0.010      0.206
 C6   C3 #3      C5     1    1    1    0     108.834     -0.774      0.029     -0.012      0.206
 C3   C4 #4      H41    1    1    5    0     111.864      1.315      0.026      0.019      0.227
 H41  C4 #4      C3     5    1    1    0     111.864      1.315      0.002      0.000      0.070
 C3   C4 #4      H42    1    1    5    0     111.076      0.527      0.026      0.008      0.227
 H42  C4 #4      C3     5    1    1    0     111.076      0.527      0.003      0.000      0.070
 C3   C4 #4      H43    1    1    5    0     111.073      0.524      0.026      0.008      0.227
 H43  C4 #4      C3     5    1    1    0     111.073      0.524      0.003      0.000      0.070
 H41  C4 #4      H42    5    1    5    0     107.328     -1.508      0.002     -0.001      0.115
 H42  C4 #4      H41    5    1    5    0     107.328     -1.508      0.003     -0.001      0.115
 H41  C4 #4      H43    5    1    5    0     107.341     -1.495      0.002     -0.001      0.115
 H43  C4 #4      H41    5    1    5    0     107.341     -1.495      0.003     -0.001      0.115
 H42  C4 #4      H43    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 H43  C4 #4      H42    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 C3   C5 #5      H51    1    1    5    0     111.074      0.525      0.026      0.008      0.227
 H51  C5 #5      C3     5    1    1    0     111.074      0.525      0.003      0.000      0.070
 C3   C5 #5      H52    1    1    5    0     111.865      1.316      0.026      0.019      0.227
 H52  C5 #5      C3     5    1    1    0     111.865      1.316      0.002      0.000      0.070
 C3   C5 #5      H53    1    1    5    0     111.073      0.524      0.026      0.008      0.227
 H53  C5 #5      C3     5    1    1    0     111.073      0.524      0.003      0.000      0.070
 H51  C5 #5      H52    5    1    5    0     107.343     -1.493      0.003     -0.001      0.115
 H52  C5 #5      H51    5    1    5    0     107.343     -1.493      0.002     -0.001      0.115
 H51  C5 #5      H53    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 H53  C5 #5      H51    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 H52  C5 #5      H53    5    1    5    0     107.327     -1.509      0.002     -0.001      0.115
 H53  C5 #5      H52    5    1    5    0     107.327     -1.509      0.003     -0.001      0.115
 C3   C6 #6      H61    1    1    5    0     111.419      0.870      0.029      0.015      0.227
 H61  C6 #6      C3     5    1    1    0     111.419      0.870      0.003      0.000      0.070
 C3   C6 #6      H62    1    1    5    0     111.092      0.543      0.029      0.009      0.227
 H62  C6 #6      C3     5    1    1    0     111.092      0.543      0.003      0.000      0.070
 C3   C6 #6      H63    1    1    5    0     111.094      0.545      0.029      0.009      0.227
 H63  C6 #6      C3     5    1    1    0     111.094      0.545      0.003      0.000      0.070
 H61  C6 #6      H62    5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H62  C6 #6      H61    5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H61  C6 #6      H63    5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 H63  C6 #6      H61    5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 H62  C6 #6      H63    5    1    5    0     107.165     -1.671      0.003     -0.002      0.115
 H63  C6 #6      H62    5    1    5    0     107.165     -1.671      0.003     -0.002      0.115
 C1   C1B #17    N2B    3    3    9    1     118.623      2.919      0.005      0.011      0.300
 N2B  C1B #17    C1     9    3    3    1     118.623      2.919     -0.007     -0.016      0.300
 C1   C1B #17    H11B   3    3    5    1     115.253      1.491      0.005      0.005      0.251
 H11B C1B #17    C1     5    3    3    1     115.253      1.491      0.001      0.001      0.133
 N2B  C1B #17    H11B   9    3    5    0     126.124      6.633     -0.007     -0.082      0.669
 H11B C1B #17    N2B    5    3    9    0     126.124      6.633      0.001      0.001      0.037
 C1B  N2B #18    C3B    3    9    1    0     117.957     11.548     -0.007     -0.124      0.580
 C3B  N2B #18    C1B    1    9    3    0     117.957     11.548      0.017      0.162      0.326
 N2B  C3B #20    C4B    9    1    1    0     110.840      2.646      0.017      0.034      0.300
 C4B  C3B #20    N2B    1    1    9    0     110.840      2.646      0.026      0.051      0.300
 N2B  C3B #20    C5B    9    1    1    0     110.838      2.644      0.017      0.034      0.300
 C5B  C3B #20    N2B    1    1    9    0     110.838      2.644      0.026      0.051      0.300
 N2B  C3B #20    C6B    9    1    1    0     105.980     -2.214      0.017     -0.029      0.300
 C6B  C3B #20    N2B    1    1    9    0     105.980     -2.214      0.029     -0.049      0.300
 C4B  C3B #20    C5B    1    1    1    0     111.333      1.725      0.026      0.023      0.206
 C5B  C3B #20    C4B    1    1    1    0     111.333      1.725      0.026      0.023      0.206
 C4B  C3B #20    C6B    1    1    1    0     108.835     -0.773      0.026     -0.010      0.206
 C6B  C3B #20    C4B    1    1    1    0     108.835     -0.773      0.029     -0.012      0.206
 C5B  C3B #20    C6B    1    1    1    0     108.832     -0.776      0.026     -0.010      0.206
 C6B  C3B #20    C5B    1    1    1    0     108.832     -0.776      0.029     -0.012      0.206
 C3B  C4B #21    H41B   1    1    5    0     111.864      1.315      0.026      0.019      0.227
 H41B C4B #21    C3B    5    1    1    0     111.864      1.315      0.002      0.001      0.070
 C3B  C4B #21    H42B   1    1    5    0     111.075      0.526      0.026      0.008      0.227
 H42B C4B #21    C3B    5    1    1    0     111.075      0.526      0.003      0.000      0.070
 C3B  C4B #21    H43B   1    1    5    0     111.075      0.526      0.026      0.008      0.227
 H43B C4B #21    C3B    5    1    1    0     111.075      0.526      0.003      0.000      0.070
 H41B C4B #21    H42B   5    1    5    0     107.327     -1.509      0.002     -0.001      0.115
 H42B C4B #21    H41B   5    1    5    0     107.327     -1.509      0.003     -0.001      0.115
 H41B C4B #21    H43B   5    1    5    0     107.341     -1.495      0.002     -0.001      0.115
 H43B C4B #21    H41B   5    1    5    0     107.341     -1.495      0.003     -0.001      0.115
 H42B C4B #21    H43B   5    1    5    0     107.958     -0.878      0.003     -0.001      0.115
 H43B C4B #21    H42B   5    1    5    0     107.958     -0.878      0.003     -0.001      0.115
 C3B  C5B #22    H51B   1    1    5    0     111.075      0.526      0.026      0.008      0.227
 H51B C5B #22    C3B    5    1    1    0     111.075      0.526      0.003      0.000      0.070
 C3B  C5B #22    H52B   1    1    5    0     111.864      1.315      0.026      0.019      0.227
 H52B C5B #22    C3B    5    1    1    0     111.864      1.315      0.002      0.000      0.070
 C3B  C5B #22    H53B   1    1    5    0     111.078      0.529      0.026      0.008      0.227
 H53B C5B #22    C3B    5    1    1    0     111.078      0.529      0.003      0.000      0.070
 H51B C5B #22    H52B   5    1    5    0     107.343     -1.493      0.003     -0.001      0.115
 H52B C5B #22    H51B   5    1    5    0     107.343     -1.493      0.002     -0.001      0.115
 H51B C5B #22    H53B   5    1    5    0     107.956     -0.880      0.003     -0.001      0.115
 H53B C5B #22    H51B   5    1    5    0     107.956     -0.880      0.003     -0.001      0.115
 H52B C5B #22    H53B   5    1    5    0     107.325     -1.511      0.002     -0.001      0.115
 H53B C5B #22    H52B   5    1    5    0     107.325     -1.511      0.003     -0.001      0.115
 C3B  C6B #23    H61B   1    1    5    0     111.422      0.873      0.029      0.015      0.227
 H61B C6B #23    C3B    5    1    1    0     111.422      0.873      0.003      0.000      0.070
 C3B  C6B #23    H62B   1    1    5    0     111.100      0.551      0.029      0.009      0.227
 H62B C6B #23    C3B    5    1    1    0     111.100      0.551      0.003      0.000      0.070
 C3B  C6B #23    H63B   1    1    5    0     111.094      0.545      0.029      0.009      0.227
 H63B C6B #23    C3B    5    1    1    0     111.094      0.545      0.003      0.000      0.070
 H61B C6B #23    H62B   5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H62B C6B #23    H61B   5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H61B C6B #23    H63B   5    1    5    0     107.939     -0.897      0.003     -0.001      0.115
 H63B C6B #23    H61B   5    1    5    0     107.939     -0.897      0.003     -0.001      0.115
 H62B C6B #23    H63B   5    1    5    0     107.163     -1.673      0.003     -0.002      0.115
 H63B C6B #23    H62B   5    1    5    0     107.163     -1.673      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2760


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   H11  C1B #17        9  3  5  3         0.000       0.000      0.130
 N2   C1   C1B  H11 #7         9  3  3  5         0.000       0.000      0.130
 H11  C1   C1B  N2 #1          5  3  3  9         0.000       0.000      0.130
 C1   C1B  N2B  H11B #19       3  3  9  5         0.000       0.000      0.130
 C1   C1B  H11B N2B #18        3  3  5  9         0.000       0.000      0.130
 N2B  C1B  H11B C1 #2          9  3  5  3         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N2   C1 #2      C1B #17    N2B       9   3   3   9     1     179.996     0.000   0.000   0.600   0.000
 N2   C1 #2      C1B #17    H11B      9   3   3   5     1       0.004     0.000   0.000   0.600   0.000
 N2   C3 #3      C4 #4      H41       9   1   1   5     0     -66.486     0.009   0.000   0.000   0.300
 N2   C3 #3      C4 #4      H42       9   1   1   5     0     173.609     0.008   0.000   0.000   0.300
 N2   C3 #3      C4 #4      H43       9   1   1   5     0      53.435     0.009   0.000   0.000   0.300
 N2   C3 #3      C5 #5      H51       9   1   1   5     0     -53.438     0.009   0.000   0.000   0.300
 N2   C3 #3      C5 #5      H52       9   1   1   5     0      66.486     0.009   0.000   0.000   0.300
 N2   C3 #3      C5 #5      H53       9   1   1   5     0    -173.611     0.008   0.000   0.000   0.300
 N2   C3 #3      C6 #6      H61       9   1   1   5     0     179.999     0.000   0.000   0.000   0.300
 N2   C3 #3      C6 #6      H62       9   1   1   5     0      59.602     0.000   0.000   0.000   0.300
 N2   C3 #3      C6 #6      H63       9   1   1   5     0     -59.596     0.000   0.000   0.000   0.300
 C1   N2 #1      C3 #3      C4        3   9   1   1     0      62.077     0.000   0.000   0.000   0.000
 C1   N2 #1      C3 #3      C5        3   9   1   1     0     -62.074     0.000   0.000   0.000   0.000
 C1   N2 #1      C3 #3      C6        3   9   1   1     0     179.999     0.000   0.000   0.000   0.000
 C1   C1B #17    N2B #18    C3B       3   3   9   1     0    -179.999     0.000   0.000  16.000   0.000
 C3   N2 #1      C1 #2      H11       1   9   3   5     0       0.001     1.581   0.687  16.152   0.894
 C3   N2 #1      C1 #2      C1B       1   9   3   3     0     179.996     0.000   0.000  16.000   0.000
 C4   C3 #3      C5 #5      H51       1   1   1   5     0    -177.309     0.000   0.639  -0.630   0.264
 C4   C3 #3      C5 #5      H52       1   1   1   5     0     -57.385     0.046   0.639  -0.630   0.264
 C4   C3 #3      C5 #5      H53       1   1   1   5     0      62.519    -0.028   0.639  -0.630   0.264
 C4   C3 #3      C6 #6      H61       1   1   1   5     0     -60.749    -0.004   0.639  -0.630   0.264
 C4   C3 #3      C6 #6      H62       1   1   1   5     0     178.853     0.000   0.639  -0.630   0.264
 C4   C3 #3      C6 #6      H63       1   1   1   5     0      59.656     0.012   0.639  -0.630   0.264
 C5   C3 #3      C4 #4      H41       1   1   1   5     0      57.386     0.046   0.639  -0.630   0.264
 C5   C3 #3      C4 #4      H42       1   1   1   5     0     -62.520    -0.028   0.639  -0.630   0.264
 C5   C3 #3      C4 #4      H43       1   1   1   5     0     177.306     0.000   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H61       1   1   1   5     0      60.744    -0.004   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H62       1   1   1   5     0     -59.653     0.012   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H63       1   1   1   5     0    -178.851     0.000   0.639  -0.630   0.264
 C6   C3 #3      C4 #4      H41       1   1   1   5     0     177.343     0.000   0.639  -0.630   0.264
 C6   C3 #3      C4 #4      H42       1   1   1   5     0      57.437     0.045   0.639  -0.630   0.264
 C6   C3 #3      C4 #4      H43       1   1   1   5     0     -62.737    -0.031   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H51       1   1   1   5     0      62.736    -0.031   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H52       1   1   1   5     0    -177.340     0.000   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H53       1   1   1   5     0     -57.437     0.045   0.639  -0.630   0.264
 H11  C1 #2      C1B #17    N2B       5   3   3   9     1      -0.008     0.000   0.000   0.600   0.000
 H11  C1 #2      C1B #17    H11B      5   3   3   5     1     180.000     0.000   0.000   0.600   0.000
 C1B  N2B #18    C3B #20    C4B       3   9   1   1     0     -62.072     0.000   0.000   0.000   0.000
 C1B  N2B #18    C3B #20    C5B       3   9   1   1     0      62.080     0.000   0.000   0.000   0.000
 C1B  N2B #18    C3B #20    C6B       3   9   1   1     0    -179.998     0.000   0.000   0.000   0.000
 N2B  C3B #20    C4B #21    H41B      9   1   1   5     0      66.485     0.009   0.000   0.000   0.300
 N2B  C3B #20    C4B #21    H42B      9   1   1   5     0    -173.610     0.008   0.000   0.000   0.300
 N2B  C3B #20    C4B #21    H43B      9   1   1   5     0     -53.437     0.009   0.000   0.000   0.300
 N2B  C3B #20    C5B #22    H51B      9   1   1   5     0      53.438     0.009   0.000   0.000   0.300
 N2B  C3B #20    C5B #22    H52B      9   1   1   5     0     -66.486     0.009   0.000   0.000   0.300
 N2B  C3B #20    C5B #22    H53B      9   1   1   5     0     173.611     0.008   0.000   0.000   0.300
 N2B  C3B #20    C6B #23    H61B      9   1   1   5     0     179.998     0.000   0.000   0.000   0.300
 N2B  C3B #20    C6B #23    H62B      9   1   1   5     0     -59.597     0.000   0.000   0.000   0.300
 N2B  C3B #20    C6B #23    H63B      9   1   1   5     0      59.603     0.000   0.000   0.000   0.300
 H11B C1B #17    N2B #18    C3B       5   3   9   1     0      -0.008     1.581   0.687  16.152   0.894
 C4B  C3B #20    C5B #22    H51B      1   1   1   5     0     177.308     0.000   0.639  -0.630   0.264
 C4B  C3B #20    C5B #22    H52B      1   1   1   5     0      57.384     0.046   0.639  -0.630   0.264
 C4B  C3B #20    C5B #22    H53B      1   1   1   5     0     -62.519    -0.028   0.639  -0.630   0.264
 C4B  C3B #20    C6B #23    H61B      1   1   1   5     0      60.744    -0.004   0.639  -0.630   0.264
 C4B  C3B #20    C6B #23    H62B      1   1   1   5     0    -178.851     0.000   0.639  -0.630   0.264
 C4B  C3B #20    C6B #23    H63B      1   1   1   5     0     -59.651     0.012   0.639  -0.630   0.264
 C5B  C3B #20    C4B #21    H41B      1   1   1   5     0     -57.384     0.046   0.639  -0.630   0.264
 C5B  C3B #20    C4B #21    H42B      1   1   1   5     0      62.521    -0.028   0.639  -0.630   0.264
 C5B  C3B #20    C4B #21    H43B      1   1   1   5     0    -177.306     0.000   0.639  -0.630   0.264
 C5B  C3B #20    C6B #23    H61B      1   1   1   5     0     -60.752    -0.004   0.639  -0.630   0.264
 C5B  C3B #20    C6B #23    H62B      1   1   1   5     0      59.653     0.012   0.639  -0.630   0.264
 C5B  C3B #20    C6B #23    H63B      1   1   1   5     0     178.853     0.000   0.639  -0.630   0.264
 C6B  C3B #20    C4B #21    H41B      1   1   1   5     0    -177.341     0.000   0.639  -0.630   0.264
 C6B  C3B #20    C4B #21    H42B      1   1   1   5     0     -57.437     0.045   0.639  -0.630   0.264
 C6B  C3B #20    C4B #21    H43B      1   1   1   5     0      62.736    -0.031   0.639  -0.630   0.264
 C6B  C3B #20    C5B #22    H51B      1   1   1   5     0     -62.733    -0.031   0.639  -0.630   0.264
 C6B  C3B #20    C5B #22    H52B      1   1   1   5     0     177.344     0.000   0.639  -0.630   0.264
 C6B  C3B #20    C5B #22    H53B      1   1   1   5     0      57.440     0.045   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     3.4298


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    45.084    18.321    44.234   -25.913    23.333     3.430

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #2       2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C5 #5      C1 #2       2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C6 #6      C1 #2       3.615   -0.033    0.213   -0.246    0.000  3.961  0.068 
 H11 #7     C3 #3       2.656    0.537    0.938   -0.401    1.358  3.599  0.028 
 H11 #7     C4 #4       2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 H11 #7     C5 #5       2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 H41 #8     N2 #1       2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H41 #8     C1 #2       2.783    0.320    0.629   -0.308    0.000  3.633  0.027 
 H41 #8     C5 #5       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H41 #8     C6 #6       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H41 #8     H11 #7      2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H42 #9     N2 #1       3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H42 #9     C5 #5       2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H42 #9     C6 #6       2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H43 #10    N2 #1       2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H43 #10    C1 #2       3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H43 #10    C5 #5       3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H43 #10    C6 #6       2.770    0.305    0.612   -0.306    0.000  3.599  0.028 
 H51 #11    N2 #1       2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H51 #11    C1 #2       3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H51 #11    C4 #4       3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H51 #11    C6 #6       2.770    0.305    0.611   -0.306    0.000  3.599  0.028 
 H52 #12    N2 #1       2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H52 #12    C1 #2       2.783    0.320    0.628   -0.308    0.000  3.633  0.027 
 H52 #12    C4 #4       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H52 #12    C6 #6       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H52 #12    H11 #7      2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H52 #12    H41 #8      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H53 #13    N2 #1       3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H53 #13    C4 #4       2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H53 #13    C6 #6       2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H53 #13    H42 #9      2.651   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H61 #14    N2 #1       3.382   -0.030    0.046   -0.076    0.000  3.489  0.031 
 H61 #14    C4 #4       2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H61 #14    C5 #5       2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H61 #14    H42 #9      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H61 #14    H43 #10     3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61 #14    H51 #11     3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61 #14    H53 #13     2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H62 #15    N2 #1       2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H62 #15    C1 #2       3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H62 #15    C4 #4       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H62 #15    C5 #5       2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H62 #15    H51 #11     2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H62 #15    H53 #13     3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63 #16    N2 #1       2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H63 #16    C1 #2       3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H63 #16    C4 #4       2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H63 #16    C5 #5       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H63 #16    H42 #9      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63 #16    H43 #10     2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 C1B #17    C3 #3       3.751   -0.058    0.135   -0.193    6.287  3.961  0.068 
 C1B #17    C4 #4       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C1B #17    C5 #5       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 N2B #18    N2 #1       3.533   -0.054    0.174   -0.228   33.670  3.789  0.072 
 N2B #18    H11 #7      2.582    0.577    1.015   -0.438   -3.952  3.489  0.031 
 H11B #19   N2 #1       2.582    0.577    1.015   -0.438   -3.952  3.489  0.031 
 H11B #19   H11 #7      3.146   -0.019    0.010   -0.030    0.281  2.970  0.022 
 C3B #20    C1 #2       3.751   -0.058    0.135   -0.193    6.287  3.961  0.068 
 C3B #20    H11B #19    2.656    0.537    0.938   -0.401    1.358  3.599  0.028 
 C4B #21    C1 #2       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C4B #21    C1B #17     2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C4B #21    H11B #19    2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 C5B #22    C1 #2       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C5B #22    C1B #17     2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C5B #22    H11B #19    2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 C6B #23    C1B #17     3.615   -0.033    0.213   -0.246    0.000  3.961  0.068 
 H41B #24   C1B #17     2.783    0.320    0.629   -0.308    0.000  3.633  0.027 
 H41B #24   N2B #18     2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H41B #24   H11B #19    2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H41B #24   C5B #22     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H41B #24   C6B #23     3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H42B #25   N2B #18     3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H42B #25   C5B #22     2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H42B #25   C6B #23     2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H43B #26   C1B #17     3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H43B #26   N2B #18     2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H43B #26   C5B #22     3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H43B #26   C6B #23     2.770    0.305    0.611   -0.306    0.000  3.599  0.028 
 H51B #27   C1B #17     3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H51B #27   N2B #18     2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H51B #27   C4B #21     3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H51B #27   C6B #23     2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H52B #28   C1B #17     2.783    0.320    0.628   -0.308    0.000  3.633  0.027 
 H52B #28   N2B #18     2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H52B #28   H11B #19    2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H52B #28   C4B #21     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H52B #28   C6B #23     3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H52B #28   H41B #24    2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H53B #29   N2B #18     3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H53B #29   C4B #21     2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H53B #29   C6B #23     2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H53B #29   H42B #25    2.651   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H61B #30   N2B #18     3.382   -0.030    0.046   -0.076    0.000  3.489  0.031 
 H61B #30   C4B #21     2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H61B #30   C5B #22     2.760    0.322    0.636   -0.314    0.000  3.599  0.028 
 H61B #30   H42B #25    2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H61B #30   H43B #26    3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61B #30   H51B #27    3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61B #30   H53B #29    2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H62B #31   C1B #17     3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H62B #31   N2B #18     2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H62B #31   C4B #21     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H62B #31   C5B #22     2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H62B #31   H51B #27    2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H62B #31   H53B #29    3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63B #32   C1B #17     3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H63B #32   N2B #18     2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H63B #32   C4B #21     2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H63B #32   C5B #22     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H63B #32   H42B #25    3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63B #32   H43B #26    2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COVXIU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    N7 #7        40    S8 #8        18
 O9 #9        32    O10 #10      32    N11 #11      43    C12 #12      37
 N13 #13      38    C14 #14      37    C15 #15      37    C16 #16      37
 N17 #17      38    C18 #18       1    C19 #19       1    H2 #20        5
 H3 #21        5    H5 #22        5    H6 #23        5    H71 #24      28
 H72 #25      28    H11 #26      28    H15 #27       5    H181 #28      5
 H182 #29      5    H183 #30      5    H191 #31      5    H192 #32      5
 H193 #33      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     N7 #7       NC=C   S8 #8       SO2N
 O9 #9       O2S    O10 #10     O2S    N11 #11     NSO2   C12 #12     CB  
 N13 #13     NPYD   C14 #14     CB     C15 #15     CB     C16 #16     CB  
 N17 #17     NPYD   C18 #18     CR     C19 #19     CR     H2 #20      HC  
 H3 #21      HC     H5 #22      HC     H6 #23      HC     H71 #24     HNCC
 H72 #25     HNCC   H11 #26     HNSO   H15 #27     HC     H181 #28    HC  
 H182 #29    HC     H183 #30    HC     H191 #31    HC     H192 #32    HC  
 H193 #33    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.009
 C5 #5     -0.150    C6 #6     -0.150    N7 #7     -0.900    S8 #8      1.447
 O9 #9     -0.650    O10 #10   -0.650    N11 #11   -0.757    C12 #12    0.819
 N13 #13   -0.620    C14 #14    0.167    C15 #15   -0.150    C16 #16    0.167
 N17 #17   -0.620    C18 #18    0.143    C19 #19    0.143    H2 #20     0.150
 H3 #21     0.150    H5 #22     0.150    H6 #23     0.150    H71 #24    0.400
 H72 #25    0.400    H11 #26    0.420    H15 #27    0.150    H181 #28   0.000
 H182 #29   0.000    H183 #30   0.000    H191 #31   0.000    H192 #32   0.000
 H193 #33   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    S8 #8      0.000
 O9 #9      0.000    O10 #10    0.000    N11 #11    0.000    C12 #12    0.000
 N13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 N17 #17    0.000    C18 #18    0.000    C19 #19    0.000    H2 #20     0.000
 H3 #21     0.000    H5 #22     0.000    H6 #23     0.000    H71 #24    0.000
 H72 #25    0.000    H11 #26    0.000    H15 #27    0.000    H181 #28   0.000
 H182 #29   0.000    H183 #30   0.000    H191 #31   0.000    H192 #32   0.000
 H193 #33   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -136.04527
 
 Bond Stretching          2.99945
 Angle Bending            5.95472
 Out-of-Plane Bending     1.01524
 Stretch-Bend            -0.16249
 Bond Torsion
     Rotatable Bonds      7.38562
     Ring Bonds           0.93237
     Total Torsion        8.31799
 Nonbonded
     vdW Repulsion       68.20733
     vdW Attraction     -35.58665
     Net vdW             32.62068
 Electrostatic         -186.79086
 
     RMS gradient =  2.51E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.399    1.374    0.025     0.236     5.573
 C1 #1      C6 #6         37   37     0      1.399    1.374    0.025     0.239     5.573
 C1 #1      N7 #7         37   40     0      1.400    1.398    0.002     0.002     6.168
 C2 #2      C3 #3         37   37     0      1.397    1.374    0.023     0.210     5.573
 C2 #2      H2 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #3      C4 #4         37   37     0      1.395    1.374    0.021     0.177     5.573
 C3 #3      H3 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #4      C5 #5         37   37     0      1.396    1.374    0.022     0.194     5.573
 C4 #4      S8 #8         37   18     0      1.776    1.770    0.006     0.008     3.281
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.209     5.573
 C5 #5      H5 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      H6 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 N7 #7      H71 #24       40   28     0      1.015    1.018   -0.003     0.003     6.576
 N7 #7      H72 #25       40   28     0      1.015    1.018   -0.003     0.004     6.576
 S8 #8      O9 #9         18   32     0      1.451    1.450    0.001     0.000    10.748
 S8 #8      O10 #10       18   32     0      1.448    1.450   -0.002     0.003    10.748
 S8 #8      N11 #11       18   43     0      1.659    1.710   -0.051     0.672     3.301
 N11 #11    C12 #12       43   37     0      1.389    1.428   -0.039     0.572     4.764
 N11 #11    H11 #26       43   28     0      1.012    1.028   -0.016     0.112     6.265
 C12 #12    N13 #13       37   38     0      1.336    1.333    0.003     0.003     5.737
 C12 #12    N17 #17       37   38     0      1.332    1.333   -0.001     0.000     5.737
 N13 #13    C14 #14       38   37     0      1.348    1.333    0.015     0.089     5.737
 C14 #14    C15 #15       37   37     0      1.383    1.374    0.009     0.032     5.573
 C14 #14    C18 #18       37    1     0      1.499    1.486    0.013     0.060     4.957
 C15 #15    C16 #16       37   37     0      1.382    1.374    0.008     0.028     5.573
 C15 #15    H15 #27       37    5     0      1.083    1.084   -0.001     0.000     5.306
 C16 #16    N17 #17       37   38     0      1.346    1.333    0.013     0.071     5.737
 C16 #16    C19 #19       37    1     0      1.499    1.486    0.013     0.055     4.957
 C18 #18    H181 #28       1    5     0      1.095    1.093    0.002     0.001     4.766
 C18 #18    H182 #29       1    5     0      1.094    1.093    0.001     0.001     4.766
 C18 #18    H183 #30       1    5     0      1.094    1.093    0.001     0.001     4.766
 C19 #19    H191 #31       1    5     0      1.094    1.093    0.001     0.001     4.766
 C19 #19    H192 #32       1    5     0      1.095    1.093    0.002     0.001     4.766
 C19 #19    H193 #33       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.9995


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.887    119.977     -1.090      0.018      0.669
 C2   C1 #1      N7    37   37   40    0     120.150    121.633     -1.483      0.051      1.045
 C6   C1 #1      N7    37   37   40    0     120.145    121.633     -1.488      0.051      1.045
 C1   C2 #2      C3    37   37   37    0     120.782    119.977      0.805      0.009      0.669
 C1   C2 #2      H2    37   37    5    0     120.235    120.571     -0.336      0.001      0.563
 C3   C2 #2      H2    37   37    5    0     118.983    120.571     -1.588      0.031      0.563
 C2   C3 #3      C4    37   37   37    0     119.454    119.977     -0.523      0.004      0.669
 C2   C3 #3      H3    37   37    5    0     119.807    120.571     -0.764      0.007      0.563
 C4   C3 #3      H3    37   37    5    0     120.722    120.571      0.151      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     120.497    119.977      0.520      0.004      0.669
 C3   C4 #4      S8    37   37   18    0     120.170    113.991      6.179      0.824      1.029
 C5   C4 #4      S8    37   37   18    0     119.320    113.991      5.329      0.617      1.029
 C4   C5 #5      C6    37   37   37    0     119.450    119.977     -0.527      0.004      0.669
 C4   C5 #5      H5    37   37    5    0     120.667    120.571      0.096      0.000      0.563
 C6   C5 #5      H5    37   37    5    0     119.879    120.571     -0.692      0.006      0.563
 C1   C6 #6      C5    37   37   37    0     120.761    119.977      0.784      0.009      0.669
 C1   C6 #6      H6    37   37    5    0     120.198    120.571     -0.373      0.002      0.563
 C5   C6 #6      H6    37   37    5    0     119.040    120.571     -1.531      0.029      0.563
 C1   N7 #7      H71   37   40   28    0     113.741    110.288      3.453      0.169      0.662
 C1   N7 #7      H72   37   40   28    0     113.764    110.288      3.476      0.171      0.662
 H71  N7 #7      H72   28   40   28    0     112.202    109.160      3.042      0.111      0.560
 C4   S8 #8      O9    37   18   32    0     106.244    105.280      0.964      0.030      1.497
 C4   S8 #8      O10   37   18   32    0     109.439    105.280      4.159      0.551      1.497
 C4   S8 #8      N11   37   18   43    0     104.058     99.200      4.858      0.708      1.416
 O9   S8 #8      O10   32   18   32    0     119.877    120.924     -1.047      0.038      1.569
 O9   S8 #8      N11   32   18   43    0     105.843    108.548     -2.705      0.256      1.569
 O10  S8 #8      N11   32   18   43    0     110.190    108.548      1.642      0.092      1.569
 S8   N11 #11    C12   18   43   37    0     117.473    112.132      5.341      0.713      1.185
 S8   N11 #11    H11   18   43   28    0     113.924    116.881     -2.957      0.123      0.628
 C12  N11 #11    H11   37   43   28    0     113.254    113.350     -0.096      0.000      0.669
 N11  C12 #12    N13   43   37   38    0     113.222    115.355     -2.133      0.118      1.165
 N11  C12 #12    N17   43   37   38    0     119.112    115.355      3.757      0.351      1.165
 N13  C12 #12    N17   38   37   38    0     126.569    128.938     -2.369      0.091      0.725
 C12  N13 #13    C14   37   38   37    0     115.851    115.406      0.445      0.005      1.085
 N13  C14 #14    C15   38   37   37    0     122.344    126.139     -3.795      0.193      0.596
 N13  C14 #14    C18   38   37    1    0     117.415    118.432     -1.017      0.023      0.992
 C15  C14 #14    C18   37   37    1    0     120.239    120.419     -0.180      0.001      0.803
 C14  C15 #15    C16   37   37   37    0     116.680    119.977     -3.297      0.163      0.669
 C14  C15 #15    H15   37   37    5    0     121.690    120.571      1.119      0.015      0.563
 C16  C15 #15    H15   37   37    5    0     121.628    120.571      1.057      0.014      0.563
 C15  C16 #16    N17   37   37   38    0     122.231    126.139     -3.908      0.205      0.596
 C15  C16 #16    C19   37   37    1    0     120.432    120.419      0.013      0.000      0.803
 N17  C16 #16    C19   38   37    1    0     117.334    118.432     -1.098      0.026      0.992
 C12  N17 #17    C16   37   38   37    0     116.134    115.406      0.728      0.013      1.085
 C14  C18 #18    H181  37    1    5    0     110.860    109.491      1.369      0.026      0.627
 C14  C18 #18    H182  37    1    5    0     110.208    109.491      0.717      0.007      0.627
 C14  C18 #18    H183  37    1    5    0     110.231    109.491      0.740      0.007      0.627
 H181 C18 #18    H182   5    1    5    0     108.153    108.836     -0.683      0.005      0.516
 H181 C18 #18    H183   5    1    5    0     108.116    108.836     -0.720      0.006      0.516
 H182 C18 #18    H183   5    1    5    0     109.212    108.836      0.376      0.002      0.516
 C16  C19 #19    H191  37    1    5    0     110.209    109.491      0.718      0.007      0.627
 C16  C19 #19    H192  37    1    5    0     110.879    109.491      1.388      0.026      0.627
 C16  C19 #19    H193  37    1    5    0     110.230    109.491      0.739      0.007      0.627
 H191 C19 #19    H192   5    1    5    0     108.139    108.836     -0.697      0.006      0.516
 H191 C19 #19    H193   5    1    5    0     109.216    108.836      0.380      0.002      0.516
 H192 C19 #19    H193   5    1    5    0     108.106    108.836     -0.730      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.9547


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.887     -1.090      0.025      0.028     -0.411
 C6   C1 #1      C2    37   37   37    0     118.887     -1.090      0.025      0.028     -0.411
 C2   C1 #1      N7    37   37   40    0     120.150     -1.483      0.025     -0.040      0.429
 N7   C1 #1      C2    40   37   37    0     120.150     -1.483      0.002     -0.007      0.901
 C6   C1 #1      N7    37   37   40    0     120.145     -1.488      0.025     -0.040      0.429
 N7   C1 #1      C6    40   37   37    0     120.145     -1.488      0.002     -0.007      0.901
 C1   C2 #2      C3    37   37   37    0     120.782      0.805      0.025     -0.021     -0.411
 C3   C2 #2      C1    37   37   37    0     120.782      0.805      0.023     -0.019     -0.411
 C1   C2 #2      H2    37   37    5    0     120.235     -0.336      0.025     -0.005      0.250
 H2   C2 #2      C1     5   37   37    0     120.235     -0.336      0.003     -0.001      0.279
 C3   C2 #2      H2    37   37    5    0     118.983     -1.588      0.023     -0.023      0.250
 H2   C2 #2      C3     5   37   37    0     118.983     -1.588      0.003     -0.003      0.279
 C2   C3 #3      C4    37   37   37    0     119.454     -0.523      0.023      0.013     -0.411
 C4   C3 #3      C2    37   37   37    0     119.454     -0.523      0.021      0.012     -0.411
 C2   C3 #3      H3    37   37    5    0     119.807     -0.764      0.023     -0.011      0.250
 H3   C3 #3      C2     5   37   37    0     119.807     -0.764      0.003     -0.002      0.279
 C4   C3 #3      H3    37   37    5    0     120.722      0.151      0.021      0.002      0.250
 H3   C3 #3      C4     5   37   37    0     120.722      0.151      0.003      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     120.497      0.520      0.021     -0.012     -0.411
 C5   C4 #4      C3    37   37   37    0     120.497      0.520      0.022     -0.012     -0.411
 C3   C4 #4      S8    37   37   18    0     120.170      6.179      0.021      0.100      0.300
 S8   C4 #4      C3    18   37   37    0     120.170      6.179      0.006      0.044      0.500
 C5   C4 #4      S8    37   37   18    0     119.320      5.329      0.022      0.090      0.300
 S8   C4 #4      C5    18   37   37    0     119.320      5.329      0.006      0.038      0.500
 C4   C5 #5      C6    37   37   37    0     119.450     -0.527      0.022      0.012     -0.411
 C6   C5 #5      C4    37   37   37    0     119.450     -0.527      0.023      0.013     -0.411
 C4   C5 #5      H5    37   37    5    0     120.667      0.096      0.022      0.001      0.250
 H5   C5 #5      C4     5   37   37    0     120.667      0.096      0.003      0.000      0.279
 C6   C5 #5      H5    37   37    5    0     119.879     -0.692      0.023     -0.010      0.250
 H5   C5 #5      C6     5   37   37    0     119.879     -0.692      0.003     -0.001      0.279
 C1   C6 #6      C5    37   37   37    0     120.761      0.784      0.025     -0.020     -0.411
 C5   C6 #6      C1    37   37   37    0     120.761      0.784      0.023     -0.019     -0.411
 C1   C6 #6      H6    37   37    5    0     120.198     -0.373      0.025     -0.006      0.250
 H6   C6 #6      C1     5   37   37    0     120.198     -0.373      0.003     -0.001      0.279
 C5   C6 #6      H6    37   37    5    0     119.040     -1.531      0.023     -0.022      0.250
 H6   C6 #6      C5     5   37   37    0     119.040     -1.531      0.003     -0.003      0.279
 C1   N7 #7      H71   37   40   28    0     113.741      3.453      0.002      0.007      0.423
 H71  N7 #7      C1    28   40   37    0     113.741      3.453     -0.003     -0.004      0.186
 C1   N7 #7      H72   37   40   28    0     113.764      3.476      0.002      0.007      0.423
 H72  N7 #7      C1    28   40   37    0     113.764      3.476     -0.003     -0.004      0.186
 H71  N7 #7      H72   28   40   28    0     112.202      3.042     -0.003     -0.002      0.094
 H72  N7 #7      H71   28   40   28    0     112.202      3.042     -0.003     -0.002      0.094
 C4   S8 #8      O9    37   18   32    0     106.244      0.964      0.006      0.004      0.300
 O9   S8 #8      C4    32   18   37    0     106.244      0.964      0.001      0.001      0.300
 C4   S8 #8      O10   37   18   32    0     109.439      4.159      0.006      0.018      0.300
 O10  S8 #8      C4    32   18   37    0     109.439      4.159     -0.002     -0.007      0.300
 C4   S8 #8      N11   37   18   43    0     104.058      4.858      0.006      0.021      0.300
 N11  S8 #8      C4    43   18   37    0     104.058      4.858     -0.051     -0.185      0.300
 O9   S8 #8      O10   32   18   32    0     119.877     -1.047      0.001     -0.001      0.404
 O10  S8 #8      O9    32   18   32    0     119.877     -1.047     -0.002      0.002      0.404
 O9   S8 #8      N11   32   18   43    0     105.843     -2.705      0.001     -0.002      0.384
 N11  S8 #8      O9    43   18   32    0     105.843     -2.705     -0.051      0.097      0.281
 O10  S8 #8      N11   32   18   43    0     110.190      1.642     -0.002     -0.003      0.384
 N11  S8 #8      O10   43   18   32    0     110.190      1.642     -0.051     -0.059      0.281
 S8   N11 #11    C12   18   43   37    0     117.473      5.341     -0.051     -0.339      0.500
 C12  N11 #11    S8    37   43   18    0     117.473      5.341     -0.039     -0.158      0.300
 S8   N11 #11    H11   18   43   28    0     113.924     -2.957     -0.051      0.131      0.350
 H11  N11 #11    S8    28   43   18    0     113.924     -2.957     -0.016      0.006      0.050
 C12  N11 #11    H11   37   43   28    0     113.254     -0.096     -0.039      0.003      0.300
 H11  N11 #11    C12   28   43   37    0     113.254     -0.096     -0.016      0.000      0.100
 N11  C12 #12    N13   43   37   38    0     113.222     -2.133     -0.039      0.063      0.300
 N13  C12 #12    N11   38   37   43    0     113.222     -2.133      0.003     -0.005      0.300
 N11  C12 #12    N17   43   37   38    0     119.112      3.757     -0.039     -0.111      0.300
 N17  C12 #12    N11   38   37   43    0     119.112      3.757     -0.001     -0.002      0.300
 N13  C12 #12    N17   38   37   38    0     126.569     -2.369      0.003      0.009     -0.516
 N17  C12 #12    N13   38   37   38    0     126.569     -2.369     -0.001     -0.002     -0.516
 C12  N13 #13    C14   37   38   37    0     115.851      0.445      0.003     -0.001     -0.342
 C14  N13 #13    C12   37   38   37    0     115.851      0.445      0.015     -0.006     -0.342
 N13  C14 #14    C15   38   37   37    0     122.344     -3.795      0.015      0.066     -0.466
 C15  C14 #14    N13   37   37   38    0     122.344     -3.795      0.009      0.036     -0.424
 N13  C14 #14    C18   38   37    1    0     117.415     -1.017      0.015     -0.011      0.300
 C18  C14 #14    N13    1   37   38    0     117.415     -1.017      0.013     -0.010      0.300
 C15  C14 #14    C18   37   37    1    0     120.239     -0.180      0.009     -0.001      0.311
 C18  C14 #14    C15    1   37   37    0     120.239     -0.180      0.013     -0.003      0.485
 C14  C15 #15    C16   37   37   37    0     116.680     -3.297      0.009      0.031     -0.411
 C16  C15 #15    C14   37   37   37    0     116.680     -3.297      0.008      0.028     -0.411
 C14  C15 #15    H15   37   37    5    0     121.690      1.119      0.009      0.006      0.250
 H15  C15 #15    C14    5   37   37    0     121.690      1.119     -0.001     -0.001      0.279
 C16  C15 #15    H15   37   37    5    0     121.628      1.057      0.008      0.006      0.250
 H15  C15 #15    C16    5   37   37    0     121.628      1.057     -0.001     -0.001      0.279
 C15  C16 #16    N17   37   37   38    0     122.231     -3.908      0.008      0.035     -0.424
 N17  C16 #16    C15   38   37   37    0     122.231     -3.908      0.013      0.061     -0.466
 C15  C16 #16    C19   37   37    1    0     120.432      0.013      0.008      0.000      0.311
 C19  C16 #16    C15    1   37   37    0     120.432      0.013      0.013      0.000      0.485
 N17  C16 #16    C19   38   37    1    0     117.334     -1.098      0.013     -0.011      0.300
 C19  C16 #16    N17    1   37   38    0     117.334     -1.098      0.013     -0.010      0.300
 C12  N17 #17    C16   37   38   37    0     116.134      0.728     -0.001      0.000     -0.342
 C16  N17 #17    C12   37   38   37    0     116.134      0.728      0.013     -0.008     -0.342
 C14  C18 #18    H181  37    1    5    0     110.860      1.369      0.013      0.013      0.287
 H181 C18 #18    C14    5    1   37    0     110.860      1.369      0.002      0.000      0.074
 C14  C18 #18    H182  37    1    5    0     110.208      0.717      0.013      0.007      0.287
 H182 C18 #18    C14    5    1   37    0     110.208      0.717      0.001      0.000      0.074
 C14  C18 #18    H183  37    1    5    0     110.231      0.740      0.013      0.007      0.287
 H183 C18 #18    C14    5    1   37    0     110.231      0.740      0.001      0.000      0.074
 H181 C18 #18    H182   5    1    5    0     108.153     -0.683      0.002      0.000      0.115
 H182 C18 #18    H181   5    1    5    0     108.153     -0.683      0.001      0.000      0.115
 H181 C18 #18    H183   5    1    5    0     108.116     -0.720      0.002      0.000      0.115
 H183 C18 #18    H181   5    1    5    0     108.116     -0.720      0.001      0.000      0.115
 H182 C18 #18    H183   5    1    5    0     109.212      0.376      0.001      0.000      0.115
 H183 C18 #18    H182   5    1    5    0     109.212      0.376      0.001      0.000      0.115
 C16  C19 #19    H191  37    1    5    0     110.209      0.718      0.013      0.007      0.287
 H191 C19 #19    C16    5    1   37    0     110.209      0.718      0.001      0.000      0.074
 C16  C19 #19    H192  37    1    5    0     110.879      1.388      0.013      0.013      0.287
 H192 C19 #19    C16    5    1   37    0     110.879      1.388      0.002      0.000      0.074
 C16  C19 #19    H193  37    1    5    0     110.230      0.739      0.013      0.007      0.287
 H193 C19 #19    C16    5    1   37    0     110.230      0.739      0.001      0.000      0.074
 H191 C19 #19    H192   5    1    5    0     108.139     -0.697      0.001      0.000      0.115
 H192 C19 #19    H191   5    1    5    0     108.139     -0.697      0.002      0.000      0.115
 H191 C19 #19    H193   5    1    5    0     109.216      0.380      0.001      0.000      0.115
 H193 C19 #19    H191   5    1    5    0     109.216      0.380      0.001      0.000      0.115
 H192 C19 #19    H193   5    1    5    0     108.106     -0.730      0.002      0.000      0.115
 H193 C19 #19    H192   5    1    5    0     108.106     -0.730      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1625


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N7 #7         37 37 37 40        -8.927       0.080      0.046
 C2   C1   N7   C6 #6         37 37 40 37         9.040       0.082      0.046
 C6   C1   N7   C2 #2         37 37 40 37        -9.039       0.082      0.046
 C1   C2   C3   H2 #20        37 37 37  5        -0.114       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37         0.113       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37        -0.112       0.000      0.015
 C2   C3   C4   H3 #21        37 37 37  5         1.305       0.001      0.015
 C2   C3   H3   C4 #4         37 37  5 37        -1.309       0.001      0.015
 C4   C3   H3   C2 #2         37 37  5 37         1.321       0.001      0.015
 C3   C4   C5   S8 #8         37 37 37 18        -1.131       0.001      0.035
 C3   C4   S8   C5 #5         37 37 18 37         1.127       0.001      0.035
 C5   C4   S8   C3 #3         37 37 18 37        -1.118       0.001      0.035
 C4   C5   C6   H5 #22        37 37 37  5         0.599       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37        -0.606       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.601       0.000      0.015
 C1   C6   C5   H6 #23        37 37 37  5         0.270       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37        -0.268       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37         0.265       0.000      0.015
 C1   N7   H71  H72 #25       37 40 28 28       -44.397       0.173      0.004
 C1   N7   H72  H71 #24       37 40 28 28        44.407       0.173      0.004
 H71  N7   H72  C1 #1         28 40 28 37       -43.765       0.168      0.004
 S8   N11  C12  H11 #26       18 43 37 28        39.547       0.000      0.000
 S8   N11  H11  C12 #12       18 43 28 37       -38.171       0.000      0.000
 C12  N11  H11  S8 #8         37 43 28 18        37.942       0.000      0.000
 N11  C12  N13  N17 #17       43 37 38 38         9.761       0.073      0.035
 N11  C12  N17  N13 #13       43 37 38 38       -10.272       0.081      0.035
 N13  C12  N17  N11 #11       38 37 38 43        11.185       0.096      0.035
 N13  C14  C15  C18 #18       38 37 37  1        -0.434       0.000      0.035
 N13  C14  C18  C15 #15       38 37  1 37         0.413       0.000      0.035
 C15  C14  C18  N13 #13       37 37  1 38        -0.424       0.000      0.035
 C14  C15  C16  H15 #27       37 37 37  5        -0.494       0.000      0.015
 C14  C15  H15  C16 #16       37 37  5 37         0.519       0.000      0.015
 C16  C15  H15  C14 #14       37 37  5 37        -0.518       0.000      0.015
 C15  C16  N17  C19 #19       37 37 38  1        -0.511       0.000      0.035
 C15  C16  C19  N17 #17       37 37  1 38         0.501       0.000      0.035
 N17  C16  C19  C15 #15       38 37  1 37        -0.487       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.0152


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -2.546     0.014   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0     178.958     0.002   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       2.479     0.013   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0    -178.212     0.007   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -4.699     0.047   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0     175.613     0.041   0.000   7.000   0.000
 C2   C1 #1      N7 #7      H71      37  37  40  28     0      30.238     2.989   0.715   2.628   3.355
 C2   C1 #1      N7 #7      H72      37  37  40  28     0     160.381     1.127   0.715   2.628   3.355
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.251     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      S8       37  37  37  18     0     178.942     0.002   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       4.733     0.048   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N7       37  37  37  40     0     174.396     0.067   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.218     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -179.522     0.000   0.000   7.000   0.000
 C3   C4 #4      S8 #8      O9       37  37  18  32     0    -136.764    -0.976  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      O10      37  37  18  32     0      -5.992    -0.778  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      N11      37  37  18  43     0     111.761    -1.784   0.228  -1.741  -0.371
 C4   C3 #3      C2 #2      H2       37  37  37   5     0     177.585     0.012   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0    -177.830     0.010   0.000   7.000   0.000
 C4   S8 #8      N11 #11    C12      37  18  43  37     0     -81.267    -0.794  -1.519  -0.328   1.437
 C4   S8 #8      N11 #11    H11      37  18  43  28     0     142.885    -2.214  -2.014  -1.646  -2.068
 C5   C4 #4      C3 #3      H3       37  37  37   5     0     178.733     0.003   0.000   7.000   0.000
 C5   C4 #4      S8 #8      O9       37  37  18  32     0      41.943    -0.708  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      O10      37  37  18  32     0     172.715    -0.038  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      N11      37  37  18  43     0     -69.532    -1.397   0.228  -1.741  -0.371
 C5   C6 #6      C1 #1      N7       37  37  37  40     0    -174.362     0.068   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0    -175.398     0.045   0.000   7.000   0.000
 C6   C1 #1      N7 #7      H71      37  37  40  28     0    -160.230     1.143   0.715   2.628   3.355
 C6   C1 #1      N7 #7      H72      37  37  40  28     0     -30.087     2.997   0.715   2.628   3.355
 C6   C5 #5      C4 #4      S8       37  37  37  18     0    -178.921     0.002   0.000   7.000   0.000
 N7   C1 #1      C2 #2      H2       40  37  37   5     0      -5.736     0.070   0.000   7.000   0.000
 N7   C1 #1      C6 #6      H6       40  37  37   5     0       5.950     0.075   0.000   7.000   0.000
 S8   C4 #4      C3 #3      H3       18  37  37   5     0      -2.575     0.014   0.000   7.000   0.000
 S8   C4 #4      C5 #5      H5       18  37  37   5     0       1.775     0.007   0.000   7.000   0.000
 S8   N11 #11    C12 #12    N13      18  43  37  38     0    -144.893     1.799   0.000   2.000   1.800
 S8   N11 #11    C12 #12    N17      18  43  37  38     0      46.296     1.267   0.000   2.000   1.800
 O9   S8 #8      N11 #11    C12      32  18  43  37     0     166.967     0.229   0.812   1.513   1.266
 O9   S8 #8      N11 #11    H11      32  18  43  28     0      31.118     0.581   0.528   0.342   0.000
 O10  S8 #8      N11 #11    C12      32  18  43  37     0      35.966     1.695   0.812   1.513   1.266
 O10  S8 #8      N11 #11    H11      32  18  43  28     0     -99.882     0.551   0.528   0.342   0.000
 N11  C12 #12    N13 #13    C14      43  37  38  37     0    -173.001     0.104   0.000   7.000   0.000
 N11  C12 #12    N17 #17    C16      43  37  38  37     0     172.333     0.125   0.000   7.000   0.000
 C12  N13 #13    C14 #14    C15      37  38  37  37     0       2.152     0.010   0.000   7.000   0.000
 C12  N13 #13    C14 #14    C18      37  38  37   1     0    -178.337     0.006   0.000   7.000   0.000
 C12  N17 #17    C16 #16    C15      37  38  37  37     0      -2.087     0.009   0.000   7.000   0.000
 C12  N17 #17    C16 #16    C19      37  38  37   1     0     178.488     0.005   0.000   7.000   0.000
 N13  C12 #12    N11 #11    H11      38  37  43  28     0      -8.762     1.753   0.000   2.000   1.800
 N13  C12 #12    N17 #17    C16      38  37  38  37     0       5.162     0.057   0.000   7.000   0.000
 N13  C14 #14    C15 #15    C16      38  37  37  37     0       0.369     0.000   0.000   7.000   0.000
 N13  C14 #14    C15 #15    H15      38  37  37   5     0     179.788     0.000   0.000   7.000   0.000
 N13  C14 #14    C18 #18    H181     38  37   1   5     0       1.088     0.200   0.000   0.000   0.200
 N13  C14 #14    C18 #18    H182     38  37   1   5     0    -118.617     0.200   0.000   0.000   0.200
 N13  C14 #14    C18 #18    H183     38  37   1   5     0     120.762     0.200   0.000   0.000   0.200
 C14  N13 #13    C12 #12    N17      37  38  37  38     0      -5.187     0.057   0.000   7.000   0.000
 C14  C15 #15    C16 #16    N17      37  37  37  38     0      -0.409     0.000   0.000   7.000   0.000
 C14  C15 #15    C16 #16    C19      37  37  37   1     0     178.999     0.002   0.000   7.000   0.000
 C15  C14 #14    C18 #18    H181     37  37   1   5     0    -179.390     0.000   0.000  -0.420   0.391
 C15  C14 #14    C18 #18    H182     37  37   1   5     0      60.905    -0.320   0.000  -0.420   0.391
 C15  C14 #14    C18 #18    H183     37  37   1   5     0     -59.716    -0.313   0.000  -0.420   0.391
 C15  C16 #16    C19 #19    H191     37  37   1   5     0     -60.933    -0.321   0.000  -0.420   0.391
 C15  C16 #16    C19 #19    H192     37  37   1   5     0     179.367     0.000   0.000  -0.420   0.391
 C15  C16 #16    C19 #19    H193     37  37   1   5     0      59.693    -0.313   0.000  -0.420   0.391
 C16  C15 #15    C14 #14    C18      37  37  37   1     0    -179.129     0.002   0.000   7.000   0.000
 N17  C12 #12    N11 #11    H11      38  37  43  28     0    -177.573     0.011   0.000   2.000   1.800
 N17  C16 #16    C15 #15    H15      38  37  37   5     0    -179.828     0.000   0.000   7.000   0.000
 N17  C16 #16    C19 #19    H191     38  37   1   5     0     118.503     0.200   0.000   0.000   0.200
 N17  C16 #16    C19 #19    H192     38  37   1   5     0      -1.198     0.200   0.000   0.000   0.200
 N17  C16 #16    C19 #19    H193     38  37   1   5     0    -120.871     0.200   0.000   0.000   0.200
 C18  C14 #14    C15 #15    H15       1  37  37   5     0       0.290     0.000   0.000   7.000   0.000
 C19  C16 #16    C15 #15    H15       1  37  37   5     0      -0.421     0.000   0.000   7.000   0.000
 H2   C2 #2      C3 #3      H3        5  37  37   5     0      -0.912     0.002   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0       1.479     0.005   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.3180


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -146.785    32.621    68.207   -35.587  -186.791     7.386

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.800    3.888    5.718   -1.830   -0.079  4.193  0.068 
 C5 #5      C2 #2       2.791    4.007    5.873   -1.866    1.972  4.193  0.068 
 C6 #6      C3 #3       2.792    4.002    5.866   -1.865    1.972  4.193  0.068 
 N7 #7      C3 #3       3.706   -0.035    0.209   -0.244    8.951  4.055  0.068 
 N7 #7      C4 #4       4.195   -0.065    0.044   -0.109    0.634  4.055  0.068 
 N7 #7      C5 #5       3.706   -0.035    0.210   -0.244    8.951  4.055  0.068 
 S8 #8      C1 #1       4.575   -0.098    0.032   -0.130   10.389  4.100  0.133 
 S8 #8      C2 #2       4.053   -0.133    0.155   -0.288  -13.176  4.100  0.133 
 S8 #8      C6 #6       4.045   -0.133    0.158   -0.291  -13.199  4.100  0.133 
 O9 #9      C3 #3       3.762   -0.057    0.121   -0.178    6.370  3.955  0.064 
 O9 #9      C5 #5       3.018    0.793    1.534   -0.742    7.914  3.955  0.064 
 O9 #9      C6 #6       4.362   -0.050    0.018   -0.068    7.338  3.955  0.064 
 O10 #10    C2 #2       4.361   -0.050    0.018   -0.068    7.340  3.955  0.064 
 O10 #10    C3 #3       2.966    1.003    1.832   -0.829    8.051  3.955  0.064 
 O10 #10    C5 #5       3.911   -0.064    0.074   -0.138    6.130  3.955  0.064 
 N11 #11    C3 #3       3.712   -0.036    0.205   -0.241    7.517  4.055  0.068 
 N11 #11    C5 #5       3.301    0.294    0.810   -0.516    8.439  4.055  0.068 
 N11 #11    C6 #6       4.574   -0.047    0.014   -0.062    8.154  4.055  0.068 
 C12 #12    C3 #3       3.947   -0.056    0.146   -0.201  -10.207  4.193  0.068 
 C12 #12    C4 #4       3.362    0.388    0.957   -0.569   -0.538  4.193  0.068 
 C12 #12    C5 #5       4.127   -0.067    0.083   -0.150   -9.765  4.193  0.068 
 C12 #12    O9 #9       3.753   -0.056    0.125   -0.181  -34.862  3.955  0.064 
 C12 #12    O10 #10     2.914    1.257    2.185   -0.928  -44.726  3.955  0.064 
 N13 #13    S8 #8       3.717   -0.126    0.231   -0.357  -59.306  3.876  0.136 
 N13 #13    O10 #10     3.937   -0.064    0.031   -0.095   33.563  3.680  0.074 
 C14 #14    S8 #8       4.835   -0.075    0.015   -0.090   16.377  4.100  0.133 
 C14 #14    N11 #11     3.504    0.059    0.410   -0.351   -8.832  4.055  0.068 
 C15 #15    N11 #11     4.051   -0.068    0.069   -0.137    9.195  4.055  0.068 
 C15 #15    C12 #12     2.671    6.032    8.499   -2.467  -11.245  4.193  0.068 
 C16 #16    C3 #3       4.280   -0.066    0.052   -0.119   -1.915  4.193  0.068 
 C16 #16    C4 #4       4.388   -0.063    0.038   -0.101   -0.112  4.193  0.068 
 C16 #16    S8 #8       4.316   -0.122    0.069   -0.191   18.325  4.100  0.133 
 C16 #16    O10 #10     4.193   -0.057    0.030   -0.088   -8.470  3.955  0.064 
 C16 #16    N11 #11     3.550    0.029    0.351   -0.323   -8.719  4.055  0.068 
 C16 #16    N13 #13     2.727    3.019    4.556   -1.537   -9.260  3.995  0.065 
 N17 #17    C2 #2       4.214   -0.059    0.033   -0.092    7.243  3.995  0.065 
 N17 #17    C3 #3       3.261    0.269    0.758   -0.489    9.328  3.995  0.065 
 N17 #17    C4 #4       3.128    0.553    1.192   -0.639    0.583  3.995  0.065 
 N17 #17    C5 #5       4.009   -0.065    0.063   -0.128    7.609  3.995  0.065 
 N17 #17    S8 #8       3.001    1.358    2.784   -1.426  -73.225  3.876  0.136 
 N17 #17    O10 #10     3.089    0.163    0.623   -0.460   42.635  3.680  0.074 
 N17 #17    C14 #14     2.723    3.058    4.608   -1.550   -9.271  3.995  0.065 
 C18 #18    C12 #12     3.644   -0.008    0.267   -0.275    7.923  4.075  0.067 
 C18 #18    C16 #16     3.743   -0.039    0.193   -0.231    1.569  4.075  0.067 
 C18 #18    N17 #17     4.222   -0.054    0.020   -0.074   -6.916  3.843  0.069 
 C19 #19    C3 #3       4.361   -0.058    0.028   -0.085   -1.620  4.075  0.067 
 C19 #19    C12 #12     3.641   -0.007    0.270   -0.277    7.930  4.075  0.067 
 C19 #19    N13 #13     4.225   -0.054    0.020   -0.074   -6.912  3.843  0.069 
 C19 #19    C14 #14     3.744   -0.039    0.192   -0.231    1.568  4.075  0.067 
 H2 #20     C4 #4       3.391   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H2 #20     C5 #5       3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2 #20     C6 #6       3.399   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H2 #20     N7 #7       2.665    0.479    0.868   -0.389  -12.383  3.563  0.030 
 H3 #21     C1 #1       3.412   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H3 #21     C5 #5       3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H3 #21     C6 #6       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H3 #21     S8 #8       2.907    0.338    0.807   -0.470   18.284  3.643  0.054 
 H3 #21     O10 #10     2.565    0.436    0.838   -0.402  -12.381  3.368  0.034 
 H3 #21     C12 #12     3.908   -0.024    0.017   -0.040   10.306  3.793  0.025 
 H3 #21     C16 #16     4.020   -0.022    0.012   -0.034    2.038  3.793  0.025 
 H3 #21     N17 #17     3.144   -0.015    0.102   -0.117   -9.669  3.450  0.032 
 H3 #21     H2 #20      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 H5 #22     C1 #1       3.413   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H5 #22     C2 #2       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #22     C3 #3       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H5 #22     S8 #8       2.887    0.379    0.870   -0.491   18.408  3.643  0.054 
 H5 #22     O9 #9       2.752    0.138    0.394   -0.256  -11.555  3.368  0.034 
 H5 #22     N11 #11     3.180   -0.002    0.122   -0.125  -11.673  3.563  0.030 
 H6 #23     C2 #2       3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H6 #23     C3 #3       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #23     C4 #4       3.393   -0.003    0.098   -0.102   -0.098  3.793  0.025 
 H6 #23     N7 #7       2.665    0.480    0.870   -0.390  -12.384  3.563  0.030 
 H6 #23     H5 #22      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H71 #24    C2 #2       2.587    0.408    0.778   -0.370   -5.667  3.403  0.031 
 H71 #24    C6 #6       3.279   -0.030    0.050   -0.080   -4.489  3.403  0.031 
 H71 #24    H2 #20      2.424    0.015    0.121   -0.106    8.055  2.792  0.021 
 H72 #25    C2 #2       3.279   -0.030    0.050   -0.080   -4.489  3.403  0.031 
 H72 #25    C6 #6       2.587    0.408    0.779   -0.370   -5.668  3.403  0.031 
 H72 #25    H6 #23      2.422    0.015    0.122   -0.107    8.060  2.792  0.021 
 H11 #26    C4 #4       3.553   -0.029    0.018   -0.047   -0.261  3.403  0.031 
 H11 #26    O9 #9       2.583   -0.018    0.012   -0.030  -25.818  2.494  0.019 
 H11 #26    N13 #13     2.340   -0.011    0.050   -0.061  -27.136  2.540  0.018 
 H11 #26    C14 #14     3.684   -0.026    0.011   -0.037    6.219  3.403  0.031 
 H15 #27    C12 #12     3.754   -0.025    0.028   -0.053   10.725  3.793  0.025 
 H15 #27    N13 #13     3.375   -0.032    0.042   -0.074   -6.763  3.450  0.032 
 H15 #27    N17 #17     3.372   -0.031    0.043   -0.074   -6.769  3.450  0.032 
 H15 #27    C18 #18     2.733    0.371    0.705   -0.334    1.927  3.599  0.028 
 H15 #27    C19 #19     2.735    0.367    0.700   -0.333    1.925  3.599  0.028 
 H181 #28   C12 #12     3.847   -0.024    0.020   -0.045    0.000  3.793  0.025 
 H181 #28   N13 #13     2.516    0.708    1.201   -0.493    0.000  3.450  0.032 
 H181 #28   C15 #15     3.406   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H182 #29   N13 #13     3.147   -0.015    0.101   -0.116    0.000  3.450  0.032 
 H182 #29   C15 #15     2.813    0.443    0.783   -0.340    0.000  3.793  0.025 
 H182 #29   H15 #27     2.793   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H183 #30   N13 #13     3.160   -0.017    0.096   -0.113    0.000  3.450  0.032 
 H183 #30   C15 #15     2.805    0.458    0.804   -0.346    0.000  3.793  0.025 
 H183 #30   H15 #27     2.776   -0.017    0.051   -0.067    0.000  2.970  0.022 
 H191 #31   C15 #15     2.815    0.438    0.776   -0.338    0.000  3.793  0.025 
 H191 #31   N17 #17     3.143   -0.015    0.102   -0.117    0.000  3.450  0.032 
 H191 #31   H15 #27     2.797   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H192 #32   C2 #2       3.787   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H192 #32   C3 #3       3.508   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H192 #32   C12 #12     3.841   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H192 #32   C15 #15     3.407   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H192 #32   N17 #17     2.513    0.717    1.213   -0.496    0.000  3.450  0.032 
 H193 #33   C15 #15     2.807    0.453    0.798   -0.344    0.000  3.793  0.025 
 H193 #33   N17 #17     3.158   -0.017    0.097   -0.114    0.000  3.450  0.032 
 H193 #33   H15 #27     2.778   -0.017    0.050   -0.067    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COWTIR

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4        32
 O12 #5        6    N1 #6        34    C1 #7         1    C2 #8         1
 C3 #9         1    C4 #10        1    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      37    C15 #15      37    C16 #16      37
 H1 #17       24    H2 #18        5    H3 #19       36    H4 #20       36
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28      29
 H13 #29       5    H14 #30       5    H15 #31       5    H16 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       O2P    O3 #4       O2P 
 O12 #5      OC=C   N1 #6       NR+    C1 #7       CR     C2 #8       CR  
 C3 #9       CR     C4 #10      CR     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     CB     C15 #15     CB     C16 #16     CB  
 H1 #17      HOP    H2 #18      HC     H3 #19      HNR+   H4 #20      HNR+
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HOCC
 H13 #29     HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.171    O1 #2     -0.771    O2 #3     -0.950    O3 #4     -0.950
 O12 #5    -0.532    N1 #6     -0.906    C1 #7      0.646    C2 #8      0.503
 C3 #9      0.000    C4 #10     0.000    C11 #11   -0.143    C12 #12    0.083
 C13 #13   -0.150    C14 #14   -0.150    C15 #15   -0.150    C16 #16   -0.150
 H1 #17     0.500    H2 #18     0.000    H3 #19     0.450    H4 #20     0.450
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.450
 H13 #29    0.150    H14 #30    0.150    H15 #31    0.150    H16 #32    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3     -0.500    O3 #4     -0.500
 O12 #5     0.000    N1 #6      1.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -71.22739
 
 Bond Stretching          5.46781
 Angle Bending           14.22757
 Out-of-Plane Bending     0.00540
 Stretch-Bend            -2.80421
 Bond Torsion
     Rotatable Bonds     -8.91641
     Ring Bonds           0.10725
     Total Torsion       -8.80916
 Nonbonded
     vdW Repulsion       59.85680
     vdW Attraction     -34.15563
     Net vdW             25.70117
 Electrostatic         -105.01597
 
     RMS gradient =  1.97E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.621    1.630   -0.009     0.028     5.243
 P1 #1      O2 #3         25   32     0      1.493    1.510   -0.017     0.183     8.296
 P1 #1      O3 #4         25   32     0      1.513    1.510    0.003     0.005     8.296
 P1 #1      C1 #7         25    1     0      1.929    1.810    0.119     2.411     2.980
 O1 #2      H1 #17         6   24     0      0.982    0.981    0.001     0.000     7.403
 O12 #5     C12 #12        6   37     0      1.367    1.376   -0.009     0.030     5.614
 O12 #5     H12 #28        6   29     0      0.994    0.973    0.021     0.232     7.839
 N1 #6      C1 #7         34    1     0      1.538    1.480    0.058     0.839     3.844
 N1 #6      C2 #8         34    1     0      1.470    1.480   -0.010     0.027     3.844
 N1 #6      H3 #19        34   36     0      1.031    1.028    0.003     0.004     6.163
 N1 #6      H4 #20        34   36     0      1.053    1.028    0.025     0.264     6.163
 C1 #7      C11 #11        1   37     0      1.506    1.486    0.020     0.140     4.957
 C1 #7      H2 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #8      C3 #9          1    1     0      1.524    1.508    0.016     0.078     4.258
 C2 #8      C4 #10         1    1     0      1.523    1.508    0.015     0.071     4.258
 C2 #8      H5 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #9      H6 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #9      H7 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #9      H8 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #10     H9 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #10     H10 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     H11 #27        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #11    C12 #12       37   37     0      1.398    1.374    0.024     0.221     5.573
 C11 #11    C16 #16       37   37     0      1.402    1.374    0.028     0.288     5.573
 C12 #12    C13 #13       37   37     0      1.389    1.374    0.015     0.087     5.573
 C13 #13    C14 #14       37   37     0      1.393    1.374    0.019     0.137     5.573
 C13 #13    H13 #29       37    5     0      1.086    1.084    0.002     0.002     5.306
 C14 #14    C15 #15       37   37     0      1.395    1.374    0.021     0.176     5.573
 C14 #14    H14 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C15 #15    C16 #16       37   37     0      1.398    1.374    0.024     0.212     5.573
 C15 #15    H15 #31       37    5     0      1.088    1.084    0.004     0.006     5.306
 C16 #16    H16 #32       37    5     0      1.089    1.084    0.005     0.009     5.306

      TOTAL BOND STRAIN ENERGY =     5.4678


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     108.341    109.688     -1.347      0.060      1.501
 O1   P1 #1      O3     6   25   32    0     105.056    109.688     -4.632      0.729      1.501
 O1   P1 #1      C1     6   25    1    0     102.830     98.288      4.542      0.610      1.394
 O2   P1 #1      O3    32   25   32    0     125.387    122.857      2.530      0.172      1.248
 O2   P1 #1      C1    32   25    1    0     112.159    107.891      4.268      0.459      1.186
 O3   P1 #1      C1    32   25    1    0     100.704    107.891     -7.187      1.410      1.186
 P1   O1 #2      H1    25    6   24    0     105.048    118.533    -13.485      2.648      0.607
 C12  O12 #5     H12   37    6   29    0     105.181    105.409     -0.228      0.001      0.726
 C1   N1 #6      C2     1   34    1    0     118.553    112.251      6.302      0.718      0.862
 C1   N1 #6      H3     1   34   36    0     104.497    111.206     -6.709      0.595      0.576
 C1   N1 #6      H4     1   34   36    0     100.495    111.206    -10.711      1.557      0.576
 C2   N1 #6      H3     1   34   36    0     114.170    111.206      2.964      0.109      0.576
 C2   N1 #6      H4     1   34   36    0     114.134    111.206      2.928      0.106      0.576
 H3   N1 #6      H4    36   34   36    0     102.973    107.787     -4.814      0.304      0.578
 P1   C1 #7      N1    25    1   34    0     106.436    119.271    -12.835      3.065      0.779
 P1   C1 #7      C11   25    1   37    0     116.357    113.945      2.412      0.098      0.784
 P1   C1 #7      H2    25    1    5    0     103.205    109.486     -6.281      0.440      0.487
 N1   C1 #7      C11   34    1   37    0     112.263    111.275      0.988      0.023      1.075
 N1   C1 #7      H2    34    1    5    0     106.063    106.224     -0.161      0.000      0.872
 C11  C1 #7      H2    37    1    5    0     111.641    109.491      2.150      0.063      0.627
 N1   C2 #8      C3    34    1    1    0     108.000    106.493      1.507      0.058      1.179
 N1   C2 #8      C4    34    1    1    0     109.998    106.493      3.505      0.310      1.179
 N1   C2 #8      H5    34    1    5    0     107.752    106.224      1.528      0.044      0.872
 C3   C2 #8      C4     1    1    1    0     110.942    109.608      1.334      0.033      0.851
 C3   C2 #8      H5     1    1    5    0     109.353    110.549     -1.196      0.020      0.636
 C4   C2 #8      H5     1    1    5    0     110.701    110.549      0.152      0.000      0.636
 C2   C3 #9      H6     1    1    5    0     110.660    110.549      0.111      0.000      0.636
 C2   C3 #9      H7     1    1    5    0     110.961    110.549      0.412      0.002      0.636
 C2   C3 #9      H8     1    1    5    0     111.532    110.549      0.983      0.013      0.636
 H6   C3 #9      H7     5    1    5    0     107.629    108.836     -1.207      0.017      0.516
 H6   C3 #9      H8     5    1    5    0     107.958    108.836     -0.878      0.009      0.516
 H7   C3 #9      H8     5    1    5    0     107.948    108.836     -0.888      0.009      0.516
 C2   C4 #10     H9     1    1    5    0     110.479    110.549     -0.070      0.000      0.636
 C2   C4 #10     H10    1    1    5    0     111.683    110.549      1.134      0.018      0.636
 C2   C4 #10     H11    1    1    5    0     111.513    110.549      0.964      0.013      0.636
 H9   C4 #10     H10    5    1    5    0     107.268    108.836     -1.568      0.028      0.516
 H9   C4 #10     H11    5    1    5    0     107.783    108.836     -1.053      0.013      0.516
 H10  C4 #10     H11    5    1    5    0     107.926    108.836     -0.910      0.009      0.516
 C1   C11 #11    C12    1   37   37    0     120.879    120.419      0.460      0.004      0.803
 C1   C11 #11    C16    1   37   37    0     120.857    120.419      0.438      0.003      0.803
 C12  C11 #11    C16   37   37   37    0     118.254    119.977     -1.723      0.044      0.669
 O12  C12 #12    C11    6   37   37    0     119.704    116.495      3.209      0.214      0.968
 O12  C12 #12    C13    6   37   37    0     118.419    116.495      1.924      0.077      0.968
 C11  C12 #12    C13   37   37   37    0     121.874    119.977      1.897      0.052      0.669
 C12  C13 #13    C14   37   37   37    0     119.259    119.977     -0.718      0.008      0.669
 C12  C13 #13    H13   37   37    5    0     120.403    120.571     -0.168      0.000      0.563
 C14  C13 #13    H13   37   37    5    0     120.332    120.571     -0.239      0.001      0.563
 C13  C14 #14    C15   37   37   37    0     120.003    119.977      0.026      0.000      0.669
 C13  C14 #14    H14   37   37    5    0     119.965    120.571     -0.606      0.005      0.563
 C15  C14 #14    H14   37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C14  C15 #15    C16   37   37   37    0     120.245    119.977      0.268      0.001      0.669
 C14  C15 #15    H15   37   37    5    0     119.802    120.571     -0.769      0.007      0.563
 C16  C15 #15    H15   37   37    5    0     119.951    120.571     -0.620      0.005      0.563
 C11  C16 #16    C15   37   37   37    0     120.337    119.977      0.360      0.002      0.669
 C11  C16 #16    H16   37   37    5    0     120.812    120.571      0.241      0.001      0.563
 C15  C16 #16    H16   37   37    5    0     118.848    120.571     -1.723      0.037      0.563

     TOTAL ANGLE STRAIN ENERGY =    14.2276


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     108.341     -1.347     -0.009      0.009      0.300
 O2   P1 #1      O1    32   25    6    0     108.341     -1.347     -0.017      0.017      0.300
 O1   P1 #1      O3     6   25   32    0     105.056     -4.632     -0.009      0.030      0.300
 O3   P1 #1      O1    32   25    6    0     105.056     -4.632      0.003     -0.010      0.300
 O1   P1 #1      C1     6   25    1    0     102.830      4.542     -0.009     -0.029      0.300
 C1   P1 #1      O1     1   25    6    0     102.830      4.542      0.119      0.407      0.300
 O2   P1 #1      O3    32   25   32    0     125.387      2.530     -0.017     -0.033      0.300
 O3   P1 #1      O2    32   25   32    0     125.387      2.530      0.003      0.005      0.300
 O2   P1 #1      C1    32   25    1    0     112.159      4.268     -0.017     -0.055      0.300
 C1   P1 #1      O2     1   25   32    0     112.159      4.268      0.119      0.382      0.300
 O3   P1 #1      C1    32   25    1    0     100.704     -7.187      0.003     -0.016      0.300
 C1   P1 #1      O3     1   25   32    0     100.704     -7.187      0.119     -0.644      0.300
 P1   O1 #2      H1    25    6   24    0     105.048    -13.485     -0.009      0.102      0.350
 H1   O1 #2      P1    24    6   25    0     105.048    -13.485      0.001     -0.001      0.050
 C12  O12 #5     H12   37    6   29    0     105.181     -0.228     -0.009      0.001      0.241
 H12  O12 #5     C12   29    6   37    0     105.181     -0.228      0.021     -0.002      0.130
 C1   N1 #6      C2     1   34    1    0     118.553      6.302      0.058      0.187      0.202
 C2   N1 #6      C1     1   34    1    0     118.553      6.302     -0.010     -0.031      0.202
 C1   N1 #6      H3     1   34   36    0     104.497     -6.709      0.058     -0.157      0.160
 H3   N1 #6      C1    36   34    1    0     104.497     -6.709      0.003      0.000     -0.009
 C1   N1 #6      H4     1   34   36    0     100.495    -10.711      0.058     -0.251      0.160
 H4   N1 #6      C1    36   34    1    0     100.495    -10.711      0.025      0.006     -0.009
 C2   N1 #6      H3     1   34   36    0     114.170      2.964     -0.010     -0.012      0.160
 H3   N1 #6      C2    36   34    1    0     114.170      2.964      0.003      0.000     -0.009
 C2   N1 #6      H4     1   34   36    0     114.134      2.928     -0.010     -0.011      0.160
 H4   N1 #6      C2    36   34    1    0     114.134      2.928      0.025     -0.002     -0.009
 H3   N1 #6      H4    36   34   36    0     102.973     -4.814      0.003     -0.003      0.087
 H4   N1 #6      H3    36   34   36    0     102.973     -4.814      0.025     -0.026      0.087
 P1   C1 #7      N1    25    1   34    0     106.436    -12.835      0.119     -1.917      0.500
 N1   C1 #7      P1    34    1   25    0     106.436    -12.835      0.058     -0.564      0.300
 P1   C1 #7      C11   25    1   37    0     116.357      2.412      0.119      0.360      0.500
 C11  C1 #7      P1    37    1   25    0     116.357      2.412      0.020      0.037      0.300
 P1   C1 #7      H2    25    1    5    0     103.205     -6.281      0.119     -0.657      0.350
 H2   C1 #7      P1     5    1   25    0     103.205     -6.281      0.002     -0.001      0.050
 N1   C1 #7      C11   34    1   37    0     112.263      0.988      0.058      0.043      0.300
 C11  C1 #7      N1    37    1   34    0     112.263      0.988      0.020      0.015      0.300
 N1   C1 #7      H2    34    1    5    0     106.063     -0.161      0.058     -0.008      0.342
 H2   C1 #7      N1     5    1   34    0     106.063     -0.161      0.002      0.000     -0.003
 C11  C1 #7      H2    37    1    5    0     111.641      2.150      0.020      0.031      0.287
 H2   C1 #7      C11    5    1   37    0     111.641      2.150      0.002      0.001      0.074
 N1   C2 #8      C3    34    1    1    0     108.000      1.507     -0.010     -0.016      0.436
 C3   C2 #8      N1     1    1   34    0     108.000      1.507      0.016      0.014      0.236
 N1   C2 #8      C4    34    1    1    0     109.998      3.505     -0.010     -0.037      0.436
 C4   C2 #8      N1     1    1   34    0     109.998      3.505      0.015      0.032      0.236
 N1   C2 #8      H5    34    1    5    0     107.752      1.528     -0.010     -0.013      0.342
 H5   C2 #8      N1     5    1   34    0     107.752      1.528      0.002      0.000     -0.003
 C3   C2 #8      C4     1    1    1    0     110.942      1.334      0.016      0.011      0.206
 C4   C2 #8      C3     1    1    1    0     110.942      1.334      0.015      0.011      0.206
 C3   C2 #8      H5     1    1    5    0     109.353     -1.196      0.016     -0.011      0.227
 H5   C2 #8      C3     5    1    1    0     109.353     -1.196      0.002      0.000      0.070
 C4   C2 #8      H5     1    1    5    0     110.701      0.152      0.015      0.001      0.227
 H5   C2 #8      C4     5    1    1    0     110.701      0.152      0.002      0.000      0.070
 C2   C3 #9      H6     1    1    5    0     110.660      0.111      0.016      0.001      0.227
 H6   C3 #9      C2     5    1    1    0     110.660      0.111      0.002      0.000      0.070
 C2   C3 #9      H7     1    1    5    0     110.961      0.412      0.016      0.004      0.227
 H7   C3 #9      C2     5    1    1    0     110.961      0.412      0.003      0.000      0.070
 C2   C3 #9      H8     1    1    5    0     111.532      0.983      0.016      0.009      0.227
 H8   C3 #9      C2     5    1    1    0     111.532      0.983      0.003      0.000      0.070
 H6   C3 #9      H7     5    1    5    0     107.629     -1.207      0.002     -0.001      0.115
 H7   C3 #9      H6     5    1    5    0     107.629     -1.207      0.003     -0.001      0.115
 H6   C3 #9      H8     5    1    5    0     107.958     -0.878      0.002     -0.001      0.115
 H8   C3 #9      H6     5    1    5    0     107.958     -0.878      0.003     -0.001      0.115
 H7   C3 #9      H8     5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 H8   C3 #9      H7     5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 C2   C4 #10     H9     1    1    5    0     110.479     -0.070      0.015     -0.001      0.227
 H9   C4 #10     C2     5    1    1    0     110.479     -0.070      0.002      0.000      0.070
 C2   C4 #10     H10    1    1    5    0     111.683      1.134      0.015      0.010      0.227
 H10  C4 #10     C2     5    1    1    0     111.683      1.134      0.001      0.000      0.070
 C2   C4 #10     H11    1    1    5    0     111.513      0.964      0.015      0.008      0.227
 H11  C4 #10     C2     5    1    1    0     111.513      0.964      0.003      0.000      0.070
 H9   C4 #10     H10    5    1    5    0     107.268     -1.568      0.002     -0.001      0.115
 H10  C4 #10     H9     5    1    5    0     107.268     -1.568      0.001     -0.001      0.115
 H9   C4 #10     H11    5    1    5    0     107.783     -1.053      0.002     -0.001      0.115
 H11  C4 #10     H9     5    1    5    0     107.783     -1.053      0.003     -0.001      0.115
 H10  C4 #10     H11    5    1    5    0     107.926     -0.910      0.001      0.000      0.115
 H11  C4 #10     H10    5    1    5    0     107.926     -0.910      0.003     -0.001      0.115
 C1   C11 #11    C12    1   37   37    0     120.879      0.460      0.020      0.011      0.485
 C12  C11 #11    C1    37   37    1    0     120.879      0.460      0.024      0.009      0.311
 C1   C11 #11    C16    1   37   37    0     120.857      0.438      0.020      0.011      0.485
 C16  C11 #11    C1    37   37    1    0     120.857      0.438      0.028      0.009      0.311
 C12  C11 #11    C16   37   37   37    0     118.254     -1.723      0.024      0.043     -0.411
 C16  C11 #11    C12   37   37   37    0     118.254     -1.723      0.028      0.049     -0.411
 O12  C12 #12    C11    6   37   37    0     119.704      3.209     -0.009     -0.057      0.830
 C11  C12 #12    O12   37   37    6    0     119.704      3.209      0.024      0.066      0.339
 O12  C12 #12    C13    6   37   37    0     118.419      1.924     -0.009     -0.034      0.830
 C13  C12 #12    O12   37   37    6    0     118.419      1.924      0.015      0.024      0.339
 C11  C12 #12    C13   37   37   37    0     121.874      1.897      0.024     -0.047     -0.411
 C13  C12 #12    C11   37   37   37    0     121.874      1.897      0.015     -0.029     -0.411
 C12  C13 #13    C14   37   37   37    0     119.259     -0.718      0.015      0.011     -0.411
 C14  C13 #13    C12   37   37   37    0     119.259     -0.718      0.019      0.014     -0.411
 C12  C13 #13    H13   37   37    5    0     120.403     -0.168      0.015     -0.002      0.250
 H13  C13 #13    C12    5   37   37    0     120.403     -0.168      0.002      0.000      0.279
 C14  C13 #13    H13   37   37    5    0     120.332     -0.239      0.019     -0.003      0.250
 H13  C13 #13    C14    5   37   37    0     120.332     -0.239      0.002      0.000      0.279
 C13  C14 #14    C15   37   37   37    0     120.003      0.026      0.019     -0.001     -0.411
 C15  C14 #14    C13   37   37   37    0     120.003      0.026      0.021     -0.001     -0.411
 C13  C14 #14    H14   37   37    5    0     119.965     -0.606      0.019     -0.007      0.250
 H14  C14 #14    C13    5   37   37    0     119.965     -0.606      0.003     -0.001      0.279
 C15  C14 #14    H14   37   37    5    0     120.026     -0.545      0.021     -0.007      0.250
 H14  C14 #14    C15    5   37   37    0     120.026     -0.545      0.003     -0.001      0.279
 C14  C15 #15    C16   37   37   37    0     120.245      0.268      0.021     -0.006     -0.411
 C16  C15 #15    C14   37   37   37    0     120.245      0.268      0.024     -0.007     -0.411
 C14  C15 #15    H15   37   37    5    0     119.802     -0.769      0.021     -0.010      0.250
 H15  C15 #15    C14    5   37   37    0     119.802     -0.769      0.004     -0.002      0.279
 C16  C15 #15    H15   37   37    5    0     119.951     -0.620      0.024     -0.009      0.250
 H15  C15 #15    C16    5   37   37    0     119.951     -0.620      0.004     -0.002      0.279
 C11  C16 #16    C15   37   37   37    0     120.337      0.360      0.028     -0.010     -0.411
 C15  C16 #16    C11   37   37   37    0     120.337      0.360      0.024     -0.009     -0.411
 C11  C16 #16    H16   37   37    5    0     120.812      0.241      0.028      0.004      0.250
 H16  C16 #16    C11    5   37   37    0     120.812      0.241      0.005      0.001      0.279
 C15  C16 #16    H16   37   37    5    0     118.848     -1.723      0.024     -0.025      0.250
 H16  C16 #16    C15    5   37   37    0     118.848     -1.723      0.005     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.8042


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C11  C12  C16 #16        1 37 37 37         1.034       0.001      0.040
 C1   C11  C16  C12 #12        1 37 37 37        -1.034       0.001      0.040
 C12  C11  C16  C1 #7         37 37 37  1         1.007       0.001      0.040
 O12  C12  C11  C13 #13        6 37 37 37        -0.551       0.000      0.048
 O12  C12  C13  C11 #11        6 37 37 37         0.544       0.000      0.048
 C11  C12  C13  O12 #5        37 37 37  6        -0.563       0.000      0.048
 C12  C13  C14  H13 #29       37 37 37  5         0.819       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37        -0.828       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37         0.828       0.000      0.015
 C13  C14  C15  H14 #30       37 37 37  5         0.732       0.000      0.015
 C13  C14  H14  C15 #15       37 37  5 37        -0.731       0.000      0.015
 C15  C14  H14  C13 #13       37 37  5 37         0.732       0.000      0.015
 C14  C15  C16  H15 #31       37 37 37  5         0.373       0.000      0.015
 C14  C15  H15  C16 #16       37 37  5 37        -0.371       0.000      0.015
 C16  C15  H15  C14 #14       37 37  5 37         0.371       0.000      0.015
 C11  C16  C15  H16 #32       37 37 37  5        -0.588       0.000      0.015
 C11  C16  H16  C15 #15       37 37  5 37         0.591       0.000      0.015
 C15  C16  H16  C11 #11       37 37  5 37        -0.579       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0054


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #7      N1 #6      C2       25   1  34   1     0    -149.411     0.129   0.000   0.000   0.250
 P1   C1 #7      N1 #6      H3       25   1  34  36     0      82.115     0.075   0.000   0.000   0.250
 P1   C1 #7      N1 #6      H4       25   1  34  36     0     -24.367     0.161   0.000   0.000   0.250
 P1   C1 #7      C11 #11    C12      25   1  37  37     0     -70.058     0.014   0.000   0.000   0.200
 P1   C1 #7      C11 #11    C16      25   1  37  37     0     111.147     0.189   0.000   0.000   0.200
 O1   P1 #1      C1 #7      N1        6  25   1  34     0     -85.249     0.113   0.000   0.000   0.300
 O1   P1 #1      C1 #7      C11       6  25   1  37     0      40.693     0.070   0.000   0.000   0.300
 O1   P1 #1      C1 #7      H2        6  25   1   5     0     163.310     0.089   0.000   0.000   0.495
 O2   P1 #1      O1 #2      H1       32  25   6  24     0     -59.247    -6.912  -5.891  -3.332   0.290
 O2   P1 #1      C1 #7      N1       32  25   1  34     0     158.570     0.085   0.000   0.000   0.300
 O2   P1 #1      C1 #7      C11      32  25   1  37     0     -75.488     0.047   0.000   0.000   0.300
 O2   P1 #1      C1 #7      H2       32  25   1   5     0      47.129    -0.046   0.000  -0.130   0.214
 O3   P1 #1      O1 #2      H1       32  25   6  24     0      76.886    -6.721  -5.891  -3.332   0.290
 O3   P1 #1      C1 #7      N1       32  25   1  34     0      23.062     0.203   0.000   0.000   0.300
 O3   P1 #1      C1 #7      C11      32  25   1  37     0     149.005     0.158   0.000   0.000   0.300
 O3   P1 #1      C1 #7      H2       32  25   1   5     0     -88.378    -0.032   0.000  -0.130   0.214
 O12  C12 #12    C11 #11    C1        6  37  37   1     0       2.560     0.014   0.000   7.000   0.000
 O12  C12 #12    C11 #11    C16       6  37  37  37     0    -178.614     0.004   0.000   7.000   0.000
 O12  C12 #12    C13 #13    C14       6  37  37  37     0     179.145     0.002   0.000   7.000   0.000
 O12  C12 #12    C13 #13    H13       6  37  37   5     0       0.094     0.000   0.000   7.000   0.000
 N1   C1 #7      C11 #11    C12      34   1  37  37     0      52.901     0.007   0.000   0.000   0.200
 N1   C1 #7      C11 #11    C16      34   1  37  37     0    -125.895     0.195   0.000   0.000   0.200
 N1   C2 #8      C3 #9      H6       34   1   1   5     0     179.302     0.000   0.692  -0.530   0.278
 N1   C2 #8      C3 #9      H7       34   1   1   5     0      59.892     0.123   0.692  -0.530   0.278
 N1   C2 #8      C3 #9      H8       34   1   1   5     0     -60.499     0.115   0.692  -0.530   0.278
 N1   C2 #8      C4 #10     H9       34   1   1   5     0     177.655     0.000   0.692  -0.530   0.278
 N1   C2 #8      C4 #10     H10      34   1   1   5     0     -63.038     0.084   0.692  -0.530   0.278
 N1   C2 #8      C4 #10     H11      34   1   1   5     0      57.811     0.152   0.692  -0.530   0.278
 C1   P1 #1      O1 #2      H1        1  25   6  24     0    -178.131     0.002   0.000   0.000   0.650
 C1   N1 #6      C2 #8      C3        1  34   1   1     0    -161.749     0.053   0.000   0.000   0.250
 C1   N1 #6      C2 #8      C4        1  34   1   1     0      77.040     0.047   0.000   0.000   0.250
 C1   N1 #6      C2 #8      H5        1  34   1   5     0     -43.722     0.042   0.000   0.000   0.247
 C1   C11 #11    C12 #12    C13       1  37  37  37     0    -176.792     0.022   0.000   7.000   0.000
 C1   C11 #11    C16 #16    C15       1  37  37  37     0     177.620     0.012   0.000   7.000   0.000
 C1   C11 #11    C16 #16    H16       1  37  37   5     0      -3.064     0.020   0.000   7.000   0.000
 C2   N1 #6      C1 #7      C11       1  34   1  37     0      82.206     0.075   0.000   0.000   0.250
 C2   N1 #6      C1 #7      H2        1  34   1   5     0     -39.973     0.062   0.000   0.000   0.247
 C3   C2 #8      N1 #6      H3        1   1  34  36     0     -37.929     0.056   0.000   0.000   0.187
 C3   C2 #8      N1 #6      H4        1   1  34  36     0      80.150     0.047   0.000   0.000   0.187
 C3   C2 #8      C4 #10     H9        1   1   1   5     0      58.223     0.033   0.639  -0.630   0.264
 C3   C2 #8      C4 #10     H10       1   1   1   5     0     177.530     0.000   0.639  -0.630   0.264
 C3   C2 #8      C4 #10     H11       1   1   1   5     0     -61.621    -0.016   0.639  -0.630   0.264
 C4   C2 #8      N1 #6      H3        1   1  34  36     0    -159.140     0.050   0.000   0.000   0.187
 C4   C2 #8      N1 #6      H4        1   1  34  36     0     -41.061     0.042   0.000   0.000   0.187
 C4   C2 #8      C3 #9      H6        1   1   1   5     0     -60.076     0.006   0.639  -0.630   0.264
 C4   C2 #8      C3 #9      H7        1   1   1   5     0    -179.486     0.000   0.639  -0.630   0.264
 C4   C2 #8      C3 #9      H8        1   1   1   5     0      60.123     0.005   0.639  -0.630   0.264
 C11  C1 #7      N1 #6      H3       37   1  34  36     0     -46.269     0.031   0.000   0.000   0.250
 C11  C1 #7      N1 #6      H4       37   1  34  36     0    -152.750     0.107   0.000   0.000   0.250
 C11  C12 #12    O12 #5     H12      37  37   6  29     0      67.887     2.404   0.000   2.801   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  37     0      -1.496     0.005   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0     179.453     0.001   0.000   7.000   0.000
 C11  C16 #16    C15 #15    C14      37  37  37  37     0      -0.118     0.000   0.000   7.000   0.000
 C11  C16 #16    C15 #15    H15      37  37  37   5     0     179.452     0.001   0.000   7.000   0.000
 C12  C11 #11    C1 #7      H2       37  37   1   5     0     171.853     0.009   0.000  -0.420   0.391
 C12  C11 #11    C16 #16    C15      37  37  37  37     0      -1.206     0.003   0.000   7.000   0.000
 C12  C11 #11    C16 #16    H16      37  37  37   5     0     178.109     0.008   0.000   7.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  37  37     0       0.107     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    H14      37  37  37   5     0    -179.049     0.002   0.000   7.000   0.000
 C13  C12 #12    O12 #5     H12      37  37   6  29     0    -112.739     2.383   0.000   2.801   0.000
 C13  C12 #12    C11 #11    C16      37  37  37  37     0       2.034     0.009   0.000   7.000   0.000
 C13  C14 #14    C15 #15    C16      37  37  37  37     0       0.683     0.001   0.000   7.000   0.000
 C13  C14 #14    C15 #15    H15      37  37  37   5     0    -178.887     0.003   0.000   7.000   0.000
 C14  C15 #15    C16 #16    H16      37  37  37   5     0    -179.447     0.001   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      37  37  37   5     0     179.158     0.002   0.000   7.000   0.000
 C16  C11 #11    C1 #7      H2       37  37   1   5     0      -6.943     0.372   0.000  -0.420   0.391
 C16  C15 #15    C14 #14    H14      37  37  37   5     0     179.838     0.000   0.000   7.000   0.000
 H2   C1 #7      N1 #6      H3        5   1  34  36     0    -168.448     0.023   0.000   0.000   0.259
 H2   C1 #7      N1 #6      H4        5   1  34  36     0      85.071     0.096   0.000   0.000   0.259
 H3   N1 #6      C2 #8      H5       36  34   1   5     0      80.098     0.065   0.000   0.000   0.259
 H4   N1 #6      C2 #8      H5       36  34   1   5     0    -161.823     0.054   0.000   0.000   0.259
 H5   C2 #8      C3 #9      H6        5   1   1   5     0      62.307    -0.878   0.284  -1.386   0.314
 H5   C2 #8      C3 #9      H7        5   1   1   5     0     -57.103    -0.756   0.284  -1.386   0.314
 H5   C2 #8      C3 #9      H8        5   1   1   5     0    -177.494    -0.001   0.284  -1.386   0.314
 H5   C2 #8      C4 #10     H9        5   1   1   5     0     -63.373    -0.900   0.284  -1.386   0.314
 H5   C2 #8      C4 #10     H10       5   1   1   5     0      55.933    -0.726   0.284  -1.386   0.314
 H5   C2 #8      C4 #10     H11       5   1   1   5     0     176.782    -0.002   0.284  -1.386   0.314
 H13  C13 #13    C14 #14    H14       5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H14  C14 #14    C15 #15    H15       5  37  37   5     0       0.268     0.000   0.000   7.000   0.000
 H15  C15 #15    C16 #16    H16       5  37  37   5     0       0.123     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -8.8092


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -88.231    25.701    59.857   -34.156  -105.016    -8.916

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O12 #5     P1 #1       3.394   -0.099    0.347   -0.446  -60.134  3.651  0.138 
 O12 #5     O1 #2       2.574    1.865    3.103   -1.239   51.980  3.558  0.076 
 O12 #5     O3 #4       3.995   -0.057    0.019   -0.076   41.533  3.590  0.076 
 N1 #6      O1 #2       3.422   -0.037    0.218   -0.255   50.117  3.742  0.071 
 N1 #6      O2 #3       4.056   -0.061    0.028   -0.089   52.201  3.767  0.072 
 N1 #6      O3 #4       2.711    1.872    3.082   -1.211   77.649  3.767  0.072 
 N1 #6      O12 #5      2.885    0.758    1.527   -0.769   54.592  3.742  0.071 
 C1 #7      O12 #5      2.851    0.949    1.780   -0.831  -29.553  3.771  0.068 
 C2 #8      P1 #1       4.120   -0.113    0.053   -0.166   35.189  3.842  0.131 
 C2 #8      O3 #4       3.939   -0.065    0.043   -0.108  -39.781  3.795  0.069 
 C2 #8      O12 #5      3.990   -0.061    0.033   -0.094  -22.014  3.771  0.068 
 C3 #9      C1 #7       3.849   -0.067    0.091   -0.157    0.000  3.938  0.068 
 C4 #10     P1 #1       4.473   -0.079    0.018   -0.096    0.000  3.842  0.131 
 C4 #10     O3 #4       4.078   -0.059    0.027   -0.086    0.000  3.795  0.069 
 C4 #10     C1 #7       3.231    0.250    0.740   -0.490    0.000  3.938  0.068 
 C11 #11    O1 #2       3.136    0.399    0.947   -0.548    8.652  3.936  0.063 
 C11 #11    O2 #3       3.576   -0.022    0.226   -0.248    9.364  3.955  0.064 
 C11 #11    O3 #4       3.970   -0.064    0.061   -0.126    8.447  3.955  0.064 
 C11 #11    C2 #8       3.321    0.282    0.785   -0.503   -5.333  4.075  0.067 
 C11 #11    C3 #9       4.430   -0.054    0.022   -0.077    0.000  4.075  0.067 
 C11 #11    C4 #10      4.285   -0.061    0.035   -0.096    0.000  4.075  0.067 
 C12 #12    P1 #1       3.535    0.015    0.567   -0.552    6.712  3.995  0.125 
 C12 #12    O1 #2       3.070    0.560    1.188   -0.627   -6.771  3.936  0.063 
 C12 #12    O2 #3       4.372   -0.049    0.017   -0.067   -5.886  3.955  0.064 
 C12 #12    O3 #4       4.476   -0.044    0.013   -0.057   -5.750  3.955  0.064 
 C12 #12    N1 #6       3.047    1.033    1.897   -0.865   -6.011  4.055  0.068 
 C12 #12    C2 #8       3.935   -0.063    0.104   -0.167    3.458  4.075  0.067 
 C12 #12    C3 #9       4.645   -0.044    0.012   -0.056    0.000  4.075  0.067 
 C13 #13    P1 #1       4.819   -0.062    0.011   -0.073  -11.983  3.995  0.125 
 C13 #13    O1 #2       4.196   -0.055    0.027   -0.082    9.047  3.936  0.063 
 C13 #13    N1 #6       4.343   -0.059    0.028   -0.087   10.272  4.055  0.068 
 C13 #13    C1 #7       3.814   -0.052    0.153   -0.205   -6.251  4.075  0.067 
 C14 #14    O12 #5      3.640   -0.041    0.167   -0.209    5.392  3.936  0.063 
 C14 #14    C1 #7       4.314   -0.060    0.032   -0.092   -7.379  4.075  0.067 
 C14 #14    C11 #11     2.808    3.778    5.575   -1.796    1.876  4.193  0.068 
 C15 #15    O12 #5      4.137   -0.058    0.033   -0.090    6.335  3.936  0.063 
 C15 #15    C1 #7       3.813   -0.052    0.154   -0.205   -6.252  4.075  0.067 
 C15 #15    C12 #12     2.769    4.322    6.283   -1.962   -1.093  4.193  0.068 
 C16 #16    P1 #1       3.928   -0.124    0.154   -0.278  -10.998  3.995  0.125 
 C16 #16    O1 #2       4.294   -0.051    0.020   -0.071    8.844  3.936  0.063 
 C16 #16    O2 #3       4.139   -0.060    0.036   -0.096   11.297  3.955  0.064 
 C16 #16    O12 #5      3.656   -0.045    0.158   -0.203    5.367  3.936  0.063 
 C16 #16    N1 #6       3.656   -0.020    0.247   -0.267    9.133  4.055  0.068 
 C16 #16    C2 #8       4.083   -0.066    0.065   -0.131   -6.062  4.075  0.067 
 C16 #16    C13 #13     2.796    3.945    5.793   -1.847    1.969  4.193  0.068 
 H2 #18     O1 #2       3.648   -0.028    0.011   -0.038    0.000  3.325  0.035 
 H2 #18     O2 #3       2.926    0.023    0.195   -0.172    0.000  3.368  0.034 
 H2 #18     O3 #4       3.051   -0.013    0.118   -0.131    0.000  3.368  0.034 
 H2 #18     C2 #8       2.677    0.487    0.869   -0.382    0.000  3.599  0.028 
 H2 #18     C4 #10      2.833    0.218    0.484   -0.265    0.000  3.599  0.028 
 H2 #18     C12 #12     3.435   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H2 #18     C15 #15     4.030   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2 #18     C16 #16     2.639    0.928    1.440   -0.511    0.000  3.793  0.025 
 H3 #19     P1 #1       3.066   -0.064    0.104   -0.169   42.130  3.174  0.067 
 H3 #19     O12 #5      2.074    0.041    0.158   -0.117  -37.464  2.469  0.019 
 H3 #19     C3 #9       2.534    0.336    0.685   -0.349    0.000  3.276  0.033 
 H3 #19     C4 #10      3.358   -0.032    0.024   -0.056    0.000  3.276  0.033 
 H3 #19     C11 #11     2.573    0.439    0.822   -0.383   -6.132  3.403  0.031 
 H3 #19     C12 #12     2.575    0.434    0.815   -0.381    4.697  3.403  0.031 
 H3 #19     H2 #18      2.927   -0.020    0.011   -0.031    0.000  2.792  0.021 
 H4 #20     P1 #1       2.487    0.561    1.215   -0.654   51.740  3.174  0.067 
 H4 #20     O3 #4       1.886    0.260    0.488   -0.228  -73.322  2.494  0.019 
 H4 #20     C3 #9       2.859    0.017    0.178   -0.160    0.000  3.276  0.033 
 H4 #20     C4 #10      2.601    0.224    0.519   -0.296    0.000  3.276  0.033 
 H4 #20     C11 #11     3.298   -0.030    0.047   -0.077   -4.804  3.403  0.031 
 H4 #20     H2 #18      2.475    0.002    0.094   -0.093    0.000  2.792  0.021 
 H5 #21     C1 #7       2.707    0.422    0.777   -0.355    0.000  3.599  0.028 
 H5 #21     C11 #11     2.975    0.202    0.439   -0.237    0.000  3.793  0.025 
 H5 #21     C12 #12     3.640   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H5 #21     C16 #16     3.443   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H5 #21     H2 #18      2.723   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H5 #21     H3 #19      2.567   -0.013    0.060   -0.073    0.000  2.792  0.021 
 H6 #22     N1 #6       3.386   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H6 #22     C4 #10      2.765    0.314    0.623   -0.310    0.000  3.599  0.028 
 H6 #22     H5 #21      2.511    0.040    0.168   -0.129    0.000  2.970  0.022 
 H7 #23     N1 #6       2.681    0.444    0.820   -0.375    0.000  3.563  0.030 
 H7 #23     C4 #10      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H7 #23     H3 #19      2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H7 #23     H5 #21      2.482    0.053    0.192   -0.139    0.000  2.970  0.022 
 H8 #24     N1 #6       2.694    0.415    0.779   -0.363    0.000  3.563  0.030 
 H8 #24     C4 #10      2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H8 #24     H3 #19      2.782   -0.021    0.022   -0.043    0.000  2.792  0.021 
 H8 #24     H4 #20      2.721   -0.021    0.029   -0.050    0.000  2.792  0.021 
 H8 #24     H5 #21      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #25     N1 #6       3.406   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H9 #25     C3 #9       2.748    0.343    0.666   -0.323    0.000  3.599  0.028 
 H9 #25     H5 #21      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H9 #25     H6 #22      2.549    0.024    0.141   -0.117    0.000  2.970  0.022 
 H9 #25     H8 #24      3.108   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H10 #26    N1 #6       2.752    0.307    0.624   -0.317    0.000  3.563  0.030 
 H10 #26    C1 #7       2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H10 #26    C3 #9       3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H10 #26    C11 #11     4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H10 #26    H2 #18      2.243    0.306    0.572   -0.266    0.000  2.970  0.022 
 H10 #26    H4 #20      2.905   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H10 #26    H5 #21      2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H11 #27    O3 #4       3.687   -0.027    0.011   -0.038    0.000  3.368  0.034 
 H11 #27    N1 #6       2.710    0.384    0.734   -0.350    0.000  3.563  0.030 
 H11 #27    C1 #7       3.627   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H11 #27    C3 #9       2.791    0.275    0.567   -0.292    0.000  3.599  0.028 
 H11 #27    H4 #20      2.422    0.015    0.122   -0.107    0.000  2.792  0.021 
 H11 #27    H5 #21      3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H11 #27    H6 #22      3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H11 #27    H8 #24      2.611    0.006    0.106   -0.100    0.000  2.970  0.022 
 H12 #28    P1 #1       2.792    0.019    0.328   -0.309   61.571  3.174  0.067 
 H12 #28    O1 #2       1.660    1.010    1.498   -0.487  -67.385  2.469  0.019 
 H12 #28    N1 #6       3.132   -0.033    0.056   -0.089  -42.552  3.252  0.035 
 H12 #28    C1 #7       2.843    0.023    0.190   -0.166   33.392  3.276  0.033 
 H12 #28    C11 #11     2.627    0.327    0.662   -0.335   -6.007  3.403  0.031 
 H12 #28    C13 #13     2.925    0.034    0.201   -0.168   -5.651  3.403  0.031 
 H12 #28    H1 #17      2.472   -0.018    0.044   -0.062   29.626  2.614  0.022 
 H12 #28    H3 #19      2.472   -0.018    0.044   -0.062   26.659  2.614  0.022 
 H13 #29    O12 #5      2.603    0.298    0.644   -0.345   -7.498  3.325  0.035 
 H13 #29    C11 #11     3.417   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H13 #29    C15 #15     3.401   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H13 #29    C16 #16     3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H14 #30    C11 #11     3.896   -0.024    0.017   -0.041   -1.812  3.793  0.025 
 H14 #30    C12 #12     3.387   -0.002    0.100   -0.103    0.897  3.793  0.025 
 H14 #30    C16 #16     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H14 #30    H13 #29     2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H15 #31    C11 #11     3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H15 #31    C12 #12     3.857   -0.024    0.020   -0.044    1.052  3.793  0.025 
 H15 #31    C13 #13     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H15 #31    H14 #30     2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H16 #32    C1 #7       2.756    0.330    0.646   -0.317    8.608  3.599  0.028 
 H16 #32    C12 #12     3.400   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H16 #32    C13 #13     3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H16 #32    C14 #14     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H16 #32    H2 #18      2.412    0.097    0.264   -0.166    0.000  2.970  0.022 
 H16 #32    H15 #31     2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COXBAS

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           3
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    S1 #2        15    S2 #3        15    S3 #4        15
 O1 #5        32    O2 #6         6    O3 #7         6    C1 #8         1
 C2 #9         1    C3 #10        1    C4 #11        1    C5 #12        1
 H1 #13        5    H21 #14       5    H22 #15       5    H32 #16       5
 H41 #17       5    H42 #18       5    H43 #19       5    H51 #20       5
 H52 #21       5    H53 #22       5    H2 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    S1 #2       S      S2 #3       S      S3 #4       S   
 O1 #5       OP     O2 #6       OPO2   O3 #7       OPO2   C1 #8       CR  
 C2 #9       CR     C3 #10      CR     C4 #11      CR     C5 #12      CR  
 H1 #13      HC     H21 #14     HC     H22 #15     HC     H32 #16     HC  
 H41 #17     HC     H42 #18     HC     H43 #19     HC     H51 #20     HC  
 H52 #21     HC     H53 #22     HC     H2 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.242    S1 #2     -0.460    S2 #3     -0.460    S3 #4     -0.460
 O1 #5     -0.700    O2 #6     -0.551    O3 #7     -0.551    C1 #8      0.460
 C2 #9      0.460    C3 #10     0.460    C4 #11     0.280    C5 #12     0.280
 H1 #13     0.000    H21 #14    0.000    H22 #15    0.000    H32 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H51 #20    0.000
 H52 #21    0.000    H53 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    S1 #2      0.000    S2 #3      0.000    S3 #4      0.000
 O1 #5      0.000    O2 #6      0.000    O3 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 H1 #13     0.000    H21 #14    0.000    H22 #15    0.000    H32 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H51 #20    0.000
 H52 #21    0.000    H53 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -5.38669
 
 Bond Stretching          0.19678
 Angle Bending           13.79831
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.92494
 Bond Torsion
     Rotatable Bonds      0.29764
     Ring Bonds           2.92271
     Total Torsion        3.22035
 Nonbonded
     vdW Repulsion       26.75025
     vdW Attraction     -20.92851
     Net vdW              5.82174
 Electrostatic          -27.49893
 
     RMS gradient =  1.63E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #5         25   32     0      1.502    1.510   -0.008     0.034     8.296
 P1 #1      O2 #6         25    6     0      1.620    1.630   -0.010     0.040     5.243
 P1 #1      O3 #7         25    6     0      1.619    1.630   -0.011     0.050     5.243
 P1 #1      C1 #8         25    1     0      1.796    1.810   -0.014     0.041     2.980
 S1 #2      C1 #8         15    1     0      1.806    1.805    0.001     0.000     2.893
 S1 #2      C2 #9         15    1     0      1.805    1.805    0.000     0.000     2.893
 S2 #3      C2 #9         15    1     0      1.800    1.805   -0.005     0.006     2.893
 S2 #3      C3 #10        15    1     0      1.800    1.805   -0.005     0.006     2.893
 S3 #4      C1 #8         15    1     0      1.807    1.805    0.002     0.001     2.893
 S3 #4      C3 #10        15    1     0      1.805    1.805    0.000     0.000     2.893
 O2 #6      C4 #11         6    1     0      1.415    1.418   -0.003     0.003     5.047
 O3 #7      C5 #12         6    1     0      1.413    1.418   -0.005     0.009     5.047
 C1 #8      H1 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #9      H21 #14        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #9      H22 #15        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C3 #10     H32 #16        1    5     0      1.090    1.093   -0.003     0.003     4.766
 C3 #10     H2 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #11     H41 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H42 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H43 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H51 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H52 #21        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #12     H53 #22        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.1968


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25    6    0     112.297    109.688      2.609      0.220      1.501
 O1   P1 #1      O3    32   25    6    0     111.904    109.688      2.216      0.159      1.501
 O1   P1 #1      C1    32   25    1    0     116.711    107.891      8.820      1.898      1.186
 O2   P1 #1      O3     6   25    6    0     102.143     99.311      2.832      0.305      1.769
 O2   P1 #1      C1     6   25    1    0     105.185     98.288      6.897      1.384      1.394
 O3   P1 #1      C1     6   25    1    0     107.382     98.288      9.094      2.367      1.394
 C1   S1 #2      C2     1   15    1    0     101.073     97.335      3.738      0.494      1.654
 C2   S2 #3      C3     1   15    1    0      98.878     97.335      1.543      0.085      1.654
 C1   S3 #4      C3     1   15    1    0     101.355     97.335      4.020      0.569      1.654
 P1   O2 #6      C4    25    6    1    0     116.746    115.581      1.165      0.032      1.095
 P1   O3 #7      C5    25    6    1    0     120.326    115.581      4.745      0.523      1.095
 P1   C1 #8      S1    25    1   15    0     112.525    103.308      9.217      1.845      1.059
 P1   C1 #8      S3    25    1   15    0     112.527    103.308      9.219      1.846      1.059
 P1   C1 #8      H1    25    1    5    0     106.458    109.486     -3.028      0.100      0.487
 S1   C1 #8      S3    15    1   15    0     114.386    111.896      2.490      0.153      1.147
 S1   C1 #8      H1    15    1    5    0     105.345    109.609     -4.264      0.236      0.576
 S3   C1 #8      H1    15    1    5    0     104.663    109.609     -4.946      0.320      0.576
 S1   C2 #9      S2    15    1   15    0     112.278    111.896      0.382      0.004      1.147
 S1   C2 #9      H21   15    1    5    0     106.709    109.609     -2.900      0.108      0.576
 S1   C2 #9      H22   15    1    5    0     112.628    109.609      3.019      0.113      0.576
 S2   C2 #9      H21   15    1    5    0     106.921    109.609     -2.688      0.093      0.576
 S2   C2 #9      H22   15    1    5    0     111.838    109.609      2.229      0.062      0.576
 H21  C2 #9      H22    5    1    5    0     105.949    108.836     -2.887      0.096      0.516
 S2   C3 #10     S3    15    1   15    0     112.603    111.896      0.707      0.013      1.147
 S2   C3 #10     H32   15    1    5    0     111.757    109.609      2.148      0.057      0.576
 S2   C3 #10     H2    15    1    5    0     106.823    109.609     -2.786      0.100      0.576
 S3   C3 #10     H32   15    1    5    0     112.686    109.609      3.077      0.117      0.576
 S3   C3 #10     H2    15    1    5    0     106.601    109.609     -3.008      0.117      0.576
 H32  C3 #10     H2     5    1    5    0     105.810    108.836     -3.026      0.106      0.516
 O2   C4 #11     H41    6    1    5    0     108.667    108.577      0.090      0.000      0.781
 O2   C4 #11     H42    6    1    5    0     109.905    108.577      1.328      0.030      0.781
 O2   C4 #11     H43    6    1    5    0     110.456    108.577      1.879      0.060      0.781
 H41  C4 #11     H42    5    1    5    0     108.884    108.836      0.048      0.000      0.516
 H41  C4 #11     H43    5    1    5    0     108.895    108.836      0.059      0.000      0.516
 H42  C4 #11     H43    5    1    5    0     109.995    108.836      1.159      0.015      0.516
 O3   C5 #12     H51    6    1    5    0     108.514    108.577     -0.063      0.000      0.781
 O3   C5 #12     H52    6    1    5    0     109.991    108.577      1.414      0.034      0.781
 O3   C5 #12     H53    6    1    5    0     111.312    108.577      2.735      0.126      0.781
 H51  C5 #12     H52    5    1    5    0     108.545    108.836     -0.291      0.001      0.516
 H51  C5 #12     H53    5    1    5    0     108.585    108.836     -0.251      0.001      0.516
 H52  C5 #12     H53    5    1    5    0     109.828    108.836      0.992      0.011      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.7983


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25    6    0     112.297      2.609     -0.008     -0.015      0.300
 O2   P1 #1      O1     6   25   32    0     112.297      2.609     -0.010     -0.020      0.300
 O1   P1 #1      O3    32   25    6    0     111.904      2.216     -0.008     -0.013      0.300
 O3   P1 #1      O1     6   25   32    0     111.904      2.216     -0.011     -0.019      0.300
 O1   P1 #1      C1    32   25    1    0     116.711      8.820     -0.008     -0.050      0.300
 C1   P1 #1      O1     1   25   32    0     116.711      8.820     -0.014     -0.091      0.300
 O2   P1 #1      O3     6   25    6    0     102.143      2.832     -0.010     -0.022      0.300
 O3   P1 #1      O2     6   25    6    0     102.143      2.832     -0.011     -0.024      0.300
 O2   P1 #1      C1     6   25    1    0     105.185      6.897     -0.010     -0.053      0.300
 C1   P1 #1      O2     1   25    6    0     105.185      6.897     -0.014     -0.071      0.300
 O3   P1 #1      C1     6   25    1    0     107.382      9.094     -0.011     -0.078      0.300
 C1   P1 #1      O3     1   25    6    0     107.382      9.094     -0.014     -0.094      0.300
 C1   S1 #2      C2     1   15    1    0     101.073      3.738      0.001      0.002      0.125
 C2   S1 #2      C1     1   15    1    0     101.073      3.738      0.000      0.000      0.125
 C2   S2 #3      C3     1   15    1    0      98.878      1.543     -0.005     -0.003      0.125
 C3   S2 #3      C2     1   15    1    0      98.878      1.543     -0.005     -0.003      0.125
 C1   S3 #4      C3     1   15    1    0     101.355      4.020      0.002      0.003      0.125
 C3   S3 #4      C1     1   15    1    0     101.355      4.020      0.000      0.000      0.125
 P1   O2 #6      C4    25    6    1    0     116.746      1.165     -0.010     -0.015      0.500
 C4   O2 #6      P1     1    6   25    0     116.746      1.165     -0.003     -0.003      0.300
 P1   O3 #7      C5    25    6    1    0     120.326      4.745     -0.011     -0.068      0.500
 C5   O3 #7      P1     1    6   25    0     120.326      4.745     -0.005     -0.017      0.300
 P1   C1 #8      S1    25    1   15    0     112.525      9.217     -0.014     -0.158      0.500
 S1   C1 #8      P1    15    1   25    0     112.525      9.217      0.001      0.016      0.500
 P1   C1 #8      S3    25    1   15    0     112.527      9.219     -0.014     -0.158      0.500
 S3   C1 #8      P1    15    1   25    0     112.527      9.219      0.002      0.026      0.500
 P1   C1 #8      H1    25    1    5    0     106.458     -3.028     -0.014      0.036      0.350
 H1   C1 #8      P1     5    1   25    0     106.458     -3.028      0.001      0.000      0.050
 S1   C1 #8      S3    15    1   15    0     114.386      2.490      0.001      0.004      0.500
 S3   C1 #8      S1    15    1   15    0     114.386      2.490      0.002      0.007      0.500
 S1   C1 #8      H1    15    1    5    0     105.345     -4.264      0.001     -0.004      0.255
 H1   C1 #8      S1     5    1   15    0     105.345     -4.264      0.001      0.000      0.018
 S3   C1 #8      H1    15    1    5    0     104.663     -4.946      0.002     -0.007      0.255
 H1   C1 #8      S3     5    1   15    0     104.663     -4.946      0.001      0.000      0.018
 S1   C2 #9      S2    15    1   15    0     112.278      0.382      0.000      0.000      0.500
 S2   C2 #9      S1    15    1   15    0     112.278      0.382     -0.005     -0.002      0.500
 S1   C2 #9      H21   15    1    5    0     106.709     -2.900      0.000     -0.001      0.255
 H21  C2 #9      S1     5    1   15    0     106.709     -2.900      0.001      0.000      0.018
 S1   C2 #9      H22   15    1    5    0     112.628      3.019      0.000      0.001      0.255
 H22  C2 #9      S1     5    1   15    0     112.628      3.019     -0.002      0.000      0.018
 S2   C2 #9      H21   15    1    5    0     106.921     -2.688     -0.005      0.009      0.255
 H21  C2 #9      S2     5    1   15    0     106.921     -2.688      0.001      0.000      0.018
 S2   C2 #9      H22   15    1    5    0     111.838      2.229     -0.005     -0.007      0.255
 H22  C2 #9      S2     5    1   15    0     111.838      2.229     -0.002      0.000      0.018
 H21  C2 #9      H22    5    1    5    0     105.949     -2.887      0.001     -0.001      0.115
 H22  C2 #9      H21    5    1    5    0     105.949     -2.887     -0.002      0.002      0.115
 S2   C3 #10     S3    15    1   15    0     112.603      0.707     -0.005     -0.005      0.500
 S3   C3 #10     S2    15    1   15    0     112.603      0.707      0.000      0.000      0.500
 S2   C3 #10     H32   15    1    5    0     111.757      2.148     -0.005     -0.007      0.255
 H32  C3 #10     S2     5    1   15    0     111.757      2.148     -0.003      0.000      0.018
 S2   C3 #10     H2    15    1    5    0     106.823     -2.786     -0.005      0.010      0.255
 H2   C3 #10     S2     5    1   15    0     106.823     -2.786      0.001      0.000      0.018
 S3   C3 #10     H32   15    1    5    0     112.686      3.077      0.000      0.000      0.255
 H32  C3 #10     S3     5    1   15    0     112.686      3.077     -0.003      0.000      0.018
 S3   C3 #10     H2    15    1    5    0     106.601     -3.008      0.000      0.000      0.255
 H2   C3 #10     S3     5    1   15    0     106.601     -3.008      0.001      0.000      0.018
 H32  C3 #10     H2     5    1    5    0     105.810     -3.026     -0.003      0.002      0.115
 H2   C3 #10     H32    5    1    5    0     105.810     -3.026      0.001     -0.001      0.115
 O2   C4 #11     H41    6    1    5    0     108.667      0.090     -0.003      0.000      0.436
 H41  C4 #11     O2     5    1    6    0     108.667      0.090      0.000      0.000      0.013
 O2   C4 #11     H42    6    1    5    0     109.905      1.328     -0.003     -0.004      0.436
 H42  C4 #11     O2     5    1    6    0     109.905      1.328      0.000      0.000      0.013
 O2   C4 #11     H43    6    1    5    0     110.456      1.879     -0.003     -0.006      0.436
 H43  C4 #11     O2     5    1    6    0     110.456      1.879      0.000      0.000      0.013
 H41  C4 #11     H42    5    1    5    0     108.884      0.048      0.000      0.000      0.115
 H42  C4 #11     H41    5    1    5    0     108.884      0.048      0.000      0.000      0.115
 H41  C4 #11     H43    5    1    5    0     108.895      0.059      0.000      0.000      0.115
 H43  C4 #11     H41    5    1    5    0     108.895      0.059      0.000      0.000      0.115
 H42  C4 #11     H43    5    1    5    0     109.995      1.159      0.000      0.000      0.115
 H43  C4 #11     H42    5    1    5    0     109.995      1.159      0.000      0.000      0.115
 O3   C5 #12     H51    6    1    5    0     108.514     -0.063     -0.005      0.000      0.436
 H51  C5 #12     O3     5    1    6    0     108.514     -0.063      0.000      0.000      0.013
 O3   C5 #12     H52    6    1    5    0     109.991      1.414     -0.005     -0.007      0.436
 H52  C5 #12     O3     5    1    6    0     109.991      1.414     -0.001      0.000      0.013
 O3   C5 #12     H53    6    1    5    0     111.312      2.735     -0.005     -0.014      0.436
 H53  C5 #12     O3     5    1    6    0     111.312      2.735      0.000      0.000      0.013
 H51  C5 #12     H52    5    1    5    0     108.545     -0.291      0.000      0.000      0.115
 H52  C5 #12     H51    5    1    5    0     108.545     -0.291     -0.001      0.000      0.115
 H51  C5 #12     H53    5    1    5    0     108.585     -0.251      0.000      0.000      0.115
 H53  C5 #12     H51    5    1    5    0     108.585     -0.251      0.000      0.000      0.115
 H52  C5 #12     H53    5    1    5    0     109.828      0.992     -0.001      0.000      0.115
 H53  C5 #12     H52    5    1    5    0     109.828      0.992      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9249


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O2 #6      C4 #11     H41      25   6   1   5     0    -171.745     0.003   0.000   0.000   0.061
 P1   O2 #6      C4 #11     H42      25   6   1   5     0      69.198     0.003   0.000   0.000   0.061
 P1   O2 #6      C4 #11     H43      25   6   1   5     0     -52.349     0.002   0.000   0.000   0.061
 P1   O3 #7      C5 #12     H51      25   6   1   5     0    -161.596     0.013   0.000   0.000   0.061
 P1   O3 #7      C5 #12     H52      25   6   1   5     0      79.801     0.015   0.000   0.000   0.061
 P1   O3 #7      C5 #12     H53      25   6   1   5     0     -42.162     0.012   0.000   0.000   0.061
 P1   C1 #8      S1 #2      C2       25   1  15   1     0     -67.552     0.015   0.000   0.000   0.400
 P1   C1 #8      S3 #4      C3       25   1  15   1     0      68.002     0.017   0.000   0.000   0.400
 S1   C1 #8      P1 #1      O1       15   1  25  32     0      67.718     0.012   0.000   0.000   0.300
 S1   C1 #8      P1 #1      O2       15   1  25   6     0    -167.065     0.033   0.000   0.000   0.300
 S1   C1 #8      P1 #1      O3       15   1  25   6     0     -58.804     0.000   0.000   0.000   0.300
 S1   C1 #8      S3 #4      C3       15   1  15   1     0     -62.043     0.001   0.000   0.000   0.400
 S1   C2 #9      S2 #3      C3       15   1  15   1     0      70.198     0.028   0.000   0.000   0.400
 S2   C2 #9      S1 #2      C1       15   1  15   1     0     -67.066     0.014   0.000   0.000   0.400
 S2   C3 #10     S3 #4      C1       15   1  15   1     0      66.075     0.010   0.000   0.000   0.400
 S3   C1 #8      P1 #1      O1       15   1  25  32     0     -63.272     0.002   0.000   0.000   0.300
 S3   C1 #8      P1 #1      O2       15   1  25   6     0      61.945     0.001   0.000   0.000   0.300
 S3   C1 #8      P1 #1      O3       15   1  25   6     0     170.206     0.019   0.000   0.000   0.300
 S3   C1 #8      S1 #2      C2       15   1  15   1     0      62.493     0.002   0.000   0.000   0.400
 S3   C3 #10     S2 #3      C2       15   1  15   1     0     -69.674     0.025   0.000   0.000   0.400
 O1   P1 #1      O2 #6      C4       32  25   6   1     0     -41.341     1.588   1.205   0.914   0.612
 O1   P1 #1      O3 #7      C5       32  25   6   1     0     176.557     0.009   1.205   0.914   0.612
 O1   P1 #1      C1 #8      H1       32  25   1   5     0    -177.369     0.001   0.000  -0.130   0.214
 O2   P1 #1      O3 #7      C5        6  25   6   1     0      56.239     0.008   0.000   0.000   0.777
 O2   P1 #1      C1 #8      H1        6  25   1   5     0     -52.152     0.021   0.000   0.000   0.495
 O3   P1 #1      O2 #6      C4        6  25   6   1     0      78.703     0.172   0.000   0.000   0.777
 O3   P1 #1      C1 #8      H1        6  25   1   5     0      56.110     0.005   0.000   0.000   0.495
 C1   P1 #1      O2 #6      C4        1  25   6   1     0    -169.271     0.012  -1.704  -0.452   0.556
 C1   P1 #1      O3 #7      C5        1  25   6   1     0     -54.133    -1.635  -1.704  -0.452   0.556
 C1   S1 #2      C2 #9      H21       1  15   1   5     0     176.102     0.005   1.143  -0.231   0.447
 C1   S1 #2      C2 #9      H22       1  15   1   5     0      60.256     0.681   1.143  -0.231   0.447
 C1   S3 #4      C3 #10     H32       1  15   1   5     0     -61.457     0.667   1.143  -0.231   0.447
 C1   S3 #4      C3 #10     H2        1  15   1   5     0    -177.100     0.003   1.143  -0.231   0.447
 C2   S1 #2      C1 #8      H1        1  15   1   5     0     176.862     0.003   1.143  -0.231   0.447
 C2   S2 #3      C3 #10     H32       1  15   1   5     0      58.348     0.705   1.143  -0.231   0.447
 C2   S2 #3      C3 #10     H2        1  15   1   5     0     173.634     0.013   1.143  -0.231   0.447
 C3   S2 #3      C2 #9      H21       1  15   1   5     0    -173.096     0.015   1.143  -0.231   0.447
 C3   S2 #3      C2 #9      H22       1  15   1   5     0     -57.544     0.716   1.143  -0.231   0.447
 C3   S3 #4      C1 #8      H1        1  15   1   5     0    -176.812     0.003   1.143  -0.231   0.447

   TOTAL TORSION STRAIN ENERGY =     3.2203


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -21.380     5.822    26.750   -20.929   -27.499     0.298

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #3      P1 #1       4.312   -0.217    0.126   -0.343  -43.503  4.109  0.236 
 O1 #5      S1 #2       3.591    0.028    0.575   -0.547   22.025  4.075  0.120 
 O1 #5      S2 #3       3.995   -0.119    0.155   -0.274   26.437  4.075  0.120 
 O1 #5      S3 #4       3.547    0.072    0.664   -0.592   22.292  4.075  0.120 
 O2 #6      S1 #2       4.335   -0.101    0.049   -0.151   14.400  4.057  0.117 
 O2 #6      S3 #4       3.356    0.364    1.165   -0.800   18.541  4.057  0.117 
 O3 #7      S1 #2       3.366    0.340    1.124   -0.784   18.484  4.057  0.117 
 O3 #7      S3 #4       4.369   -0.099    0.045   -0.143   14.290  4.057  0.117 
 C1 #8      S2 #3       3.413    0.523    1.478   -0.956  -15.217  4.180  0.128 
 C2 #9      P1 #1       3.423   -0.006    0.550   -0.556   40.978  3.842  0.131 
 C2 #9      S3 #4       3.400    0.563    1.543   -0.980  -15.275  4.180  0.128 
 C2 #9      O1 #5       3.212    0.122    0.530   -0.408  -32.777  3.795  0.069 
 C2 #9      O3 #7       4.123   -0.054    0.021   -0.076  -20.176  3.771  0.068 
 C3 #10     P1 #1       3.437   -0.017    0.524   -0.541   40.818  3.842  0.131 
 C3 #10     S1 #2       3.401    0.560    1.537   -0.978  -15.270  4.180  0.128 
 C3 #10     O1 #5       3.184    0.154    0.587   -0.432  -33.066  3.795  0.069 
 C3 #10     O2 #6       4.167   -0.052    0.019   -0.071  -19.967  3.771  0.068 
 C4 #11     S3 #4       4.580   -0.102    0.039   -0.141   -9.238  4.180  0.128 
 C4 #11     O1 #5       2.980    0.556    1.218   -0.662  -16.109  3.795  0.069 
 C4 #11     O3 #7       3.172    0.142    0.560   -0.418  -11.929  3.771  0.068 
 C4 #11     C1 #8       4.043   -0.066    0.048   -0.114    7.838  3.938  0.068 
 C5 #12     S1 #2       3.819   -0.065    0.398   -0.462  -11.056  4.180  0.128 
 C5 #12     S3 #4       4.842   -0.079    0.019   -0.098   -8.743  4.180  0.128 
 C5 #12     O1 #5       3.898   -0.067    0.049   -0.116  -12.365  3.795  0.069 
 C5 #12     O2 #6       2.999    0.446    1.047   -0.601  -12.607  3.771  0.068 
 C5 #12     C1 #8       3.195    0.313    0.840   -0.527    9.886  3.938  0.068 
 C5 #12     C4 #11      3.762   -0.062    0.121   -0.183    6.830  3.938  0.068 
 H1 #13     S2 #3       4.362   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H1 #13     O1 #5       3.668   -0.028    0.011   -0.039    0.000  3.368  0.034 
 H1 #13     O2 #6       2.817    0.061    0.268   -0.208    0.000  3.325  0.035 
 H1 #13     O3 #7       2.896    0.021    0.194   -0.174    0.000  3.325  0.035 
 H1 #13     C2 #9       3.735   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H1 #13     C3 #10      3.734   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H1 #13     C5 #12      2.820    0.235    0.508   -0.273    0.000  3.599  0.028 
 H21 #14    C1 #8       3.746   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H21 #14    C3 #10      3.701   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H22 #15    P1 #1       3.010    0.032    0.326   -0.294    0.000  3.449  0.061 
 H22 #15    S3 #4       3.736   -0.039    0.084   -0.124    0.000  3.929  0.044 
 H22 #15    O1 #5       2.419    0.913    1.498   -0.585    0.000  3.368  0.034 
 H22 #15    C1 #8       3.000    0.074    0.257   -0.183    0.000  3.599  0.028 
 H22 #15    C3 #10      2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H32 #16    P1 #1       3.038    0.015    0.291   -0.277    0.000  3.449  0.061 
 H32 #16    S1 #2       3.752   -0.040    0.080   -0.120    0.000  3.929  0.044 
 H32 #16    O1 #5       2.393    1.031    1.657   -0.626    0.000  3.368  0.034 
 H32 #16    C1 #8       3.019    0.063    0.239   -0.176    0.000  3.599  0.028 
 H32 #16    C2 #9       2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H32 #16    H22 #15     2.651   -0.002    0.089   -0.090    0.000  2.970  0.022 
 H41 #17    P1 #1       3.514   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H42 #18    P1 #1       2.902    0.125    0.497   -0.372    0.000  3.449  0.061 
 H42 #18    O1 #5       2.763    0.128    0.377   -0.249    0.000  3.368  0.034 
 H43 #19    P1 #1       2.777    0.321    0.816   -0.495    0.000  3.449  0.061 
 H43 #19    O1 #5       3.107   -0.022    0.095   -0.117    0.000  3.368  0.034 
 H43 #19    O3 #7       2.814    0.062    0.271   -0.209    0.000  3.325  0.035 
 H43 #19    C5 #12      3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H51 #20    P1 #1       3.524   -0.059    0.046   -0.105    0.000  3.449  0.061 
 H52 #21    P1 #1       3.046    0.010    0.283   -0.272    0.000  3.449  0.061 
 H52 #21    S1 #2       3.257    0.133    0.434   -0.301    0.000  3.929  0.044 
 H52 #21    O2 #6       3.647   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H52 #21    C1 #8       2.992    0.078    0.265   -0.186    0.000  3.599  0.028 
 H52 #21    H1 #13      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H53 #22    P1 #1       2.790    0.295    0.775   -0.480    0.000  3.449  0.061 
 H53 #22    S1 #2       4.360   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H53 #22    O2 #6       2.544    0.420    0.820   -0.401    0.000  3.325  0.035 
 H53 #22    C1 #8       3.320   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H53 #22    C4 #11      3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H53 #22    H1 #13      2.755   -0.015    0.055   -0.070    0.000  2.970  0.022 
 H2 #23     C1 #8       3.751   -0.026    0.016   -0.043    0.000  3.599  0.028 
 H2 #23     C2 #9       3.701   -0.027    0.020   -0.047    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COXZEU
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        16    N1 #3         9    N2 #4        40
 N3 #5        40    C1 #6         3    C2 #7         3    C3 #8         1
 H1 #9         5    H2 #10        5    H3 #11        5    H4 #12       28
 H5 #13       28    H6 #14       28    H7 #15       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S=C    N1 #3       N=C    N2 #4       NC=N
 N3 #5       NC=N   C1 #6       CGD    C2 #7       CSS    C3 #8       CR  
 H1 #9       HC     H2 #10      HC     H3 #11      HC     H4 #12      HNCN
 H5 #13      HNCN   H6 #14      HNCN   H7 #15      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    S2 #2     -0.380    N1 #3     -0.661    N2 #4     -0.850
 N3 #5     -0.850    C1 #6      0.550    C2 #7      0.732    C3 #8      0.230
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.400
 H5 #13     0.400    H6 #14     0.400    H7 #15     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -142.02636
 
 Bond Stretching          0.62419
 Angle Bending            5.60351
 Out-of-Plane Bending    -2.09294
 Stretch-Bend             0.04807
 Bond Torsion
     Rotatable Bonds     15.06579
     Ring Bonds           0.00000
     Total Torsion       15.06579
 Nonbonded
     vdW Repulsion       13.56109
     vdW Attraction      -8.98770
     Net vdW              4.57340
 Electrostatic         -165.84837
 
     RMS gradient =  2.12E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #7         15    3     0      1.776    1.748    0.028     0.188     3.536
 S1 #1      C3 #8         15    1     0      1.806    1.805    0.001     0.000     2.893
 S2 #2      C2 #7         16    3     0      1.684    1.665    0.019     0.116     4.735
 N1 #3      C1 #6          9    3     0      1.287    1.290   -0.003     0.006    10.077
 N1 #3      C2 #7          9    3     1      1.372    1.364    0.008     0.026     6.273
 N2 #4      C1 #6         40    3     0      1.353    1.370   -0.017     0.131     6.110
 N2 #4      H4 #12        40   28     0      1.015    1.018   -0.003     0.005     6.576
 N2 #4      H6 #14        40   28     0      1.014    1.018   -0.004     0.006     6.576
 N3 #5      C1 #6         40    3     0      1.353    1.370   -0.017     0.136     6.110
 N3 #5      H5 #13        40   28     0      1.014    1.018   -0.004     0.008     6.576
 N3 #5      H7 #15        40   28     0      1.016    1.018   -0.002     0.001     6.576
 C3 #8      H1 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #8      H2 #10         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #8      H3 #11         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.6242


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     3   15    1    0      99.002     97.326      1.676      0.081      1.325
 C1   N1 #3      C2     3    9    3    1     118.325    111.488      6.837      1.175      1.204
 C1   N2 #4      H4     3   40   28    0     115.681    114.808      0.873      0.012      0.700
 C1   N2 #4      H6     3   40   28    0     112.938    114.808     -1.870      0.054      0.700
 H4   N2 #4      H6    28   40   28    0     110.658    109.160      1.498      0.027      0.560
 C1   N3 #5      H5     3   40   28    0     112.357    114.808     -2.451      0.094      0.700
 C1   N3 #5      H7     3   40   28    0     110.532    114.808     -4.276      0.289      0.700
 H5   N3 #5      H7    28   40   28    0     110.104    109.160      0.944      0.011      0.560
 N1   C1 #6      N2     9    3   40    0     130.425    128.078      2.347      0.100      0.844
 N1   C1 #6      N3     9    3   40    0     119.908    128.078     -8.170      1.305      0.844
 N2   C1 #6      N3    40    3   40    0     109.666    117.002     -7.336      1.421      1.146
 S1   C2 #7      S2    15    3   16    0     119.048    124.329     -5.281      0.622      0.981
 S1   C2 #7      N1    15    3    9    1     117.002    118.787     -1.785      0.074      1.042
 S2   C2 #7      N1    16    3    9    1     123.938    127.665     -3.727      0.292      0.936
 S1   C3 #8      H1    15    1    5    0     110.643    109.609      1.034      0.013      0.576
 S1   C3 #8      H2    15    1    5    0     109.118    109.609     -0.491      0.003      0.576
 S1   C3 #8      H3    15    1    5    0     110.844    109.609      1.235      0.019      0.576
 H1   C3 #8      H2     5    1    5    0     108.445    108.836     -0.391      0.002      0.516
 H1   C3 #8      H3     5    1    5    0     109.489    108.836      0.653      0.005      0.516
 H2   C3 #8      H3     5    1    5    0     108.234    108.836     -0.602      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.6035


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     3   15    1    0      99.002      1.676      0.028      0.035      0.300
 C3   S1 #1      C2     1   15    3    0      99.002      1.676      0.001      0.001      0.300
 C1   N1 #3      C2     3    9    3    1     118.325      6.837     -0.003     -0.015      0.300
 C2   N1 #3      C1     3    9    3    1     118.325      6.837      0.008      0.039      0.300
 C1   N2 #4      H4     3   40   28    0     115.681      0.873     -0.017     -0.008      0.228
 H4   N2 #4      C1    28   40    3    0     115.681      0.873     -0.003     -0.001      0.104
 C1   N2 #4      H6     3   40   28    0     112.938     -1.870     -0.017      0.018      0.228
 H6   N2 #4      C1    28   40    3    0     112.938     -1.870     -0.004      0.002      0.104
 H4   N2 #4      H6    28   40   28    0     110.658      1.498     -0.003     -0.001      0.094
 H6   N2 #4      H4    28   40   28    0     110.658      1.498     -0.004     -0.001      0.094
 C1   N3 #5      H5     3   40   28    0     112.357     -2.451     -0.017      0.024      0.228
 H5   N3 #5      C1    28   40    3    0     112.357     -2.451     -0.004      0.003      0.104
 C1   N3 #5      H7     3   40   28    0     110.532     -4.276     -0.017      0.042      0.228
 H7   N3 #5      C1    28   40    3    0     110.532     -4.276     -0.002      0.002      0.104
 H5   N3 #5      H7    28   40   28    0     110.104      0.944     -0.004     -0.001      0.094
 H7   N3 #5      H5    28   40   28    0     110.104      0.944     -0.002      0.000      0.094
 N1   C1 #6      N2     9    3   40    0     130.425      2.347     -0.003     -0.012      0.680
 N2   C1 #6      N1    40    3    9    0     130.425      2.347     -0.017     -0.026      0.260
 N1   C1 #6      N3     9    3   40    0     119.908     -8.170     -0.003      0.041      0.680
 N3   C1 #6      N1    40    3    9    0     119.908     -8.170     -0.017      0.092      0.260
 N2   C1 #6      N3    40    3   40    0     109.666     -7.336     -0.017      0.151      0.482
 N3   C1 #6      N2    40    3   40    0     109.666     -7.336     -0.017      0.154      0.482
 S1   C2 #7      S2    15    3   16    0     119.048     -5.281      0.028     -0.185      0.500
 S2   C2 #7      S1    16    3   15    0     119.048     -5.281      0.019     -0.125      0.500
 S1   C2 #7      N1    15    3    9    1     117.002     -1.785      0.028     -0.063      0.500
 N1   C2 #7      S1     9    3   15    1     117.002     -1.785      0.008     -0.010      0.300
 S2   C2 #7      N1    16    3    9    1     123.938     -3.727      0.019     -0.088      0.500
 N1   C2 #7      S2     9    3   16    1     123.938     -3.727      0.008     -0.021      0.300
 S1   C3 #8      H1    15    1    5    0     110.643      1.034      0.001      0.001      0.255
 H1   C3 #8      S1     5    1   15    0     110.643      1.034      0.000      0.000      0.018
 S1   C3 #8      H2    15    1    5    0     109.118     -0.491      0.001      0.000      0.255
 H2   C3 #8      S1     5    1   15    0     109.118     -0.491      0.000      0.000      0.018
 S1   C3 #8      H3    15    1    5    0     110.844      1.235      0.001      0.001      0.255
 H3   C3 #8      S1     5    1   15    0     110.844      1.235      0.000      0.000      0.018
 H1   C3 #8      H2     5    1    5    0     108.445     -0.391      0.000      0.000      0.115
 H2   C3 #8      H1     5    1    5    0     108.445     -0.391      0.000      0.000      0.115
 H1   C3 #8      H3     5    1    5    0     109.489      0.653      0.000      0.000      0.115
 H3   C3 #8      H1     5    1    5    0     109.489      0.653      0.000      0.000      0.115
 H2   C3 #8      H3     5    1    5    0     108.234     -0.602      0.000      0.000      0.115
 H3   C3 #8      H2     5    1    5    0     108.234     -0.602      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0481


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   H4   H6 #14         3 40 28 28       -45.746      -0.321     -0.007
 C1   N2   H6   H4 #12         3 40 28 28        44.502      -0.304     -0.007
 H4   N2   H6   C1 #6         28 40 28  3       -43.619      -0.292     -0.007
 C1   N3   H5   H7 #15         3 40 28 28        51.403      -0.405     -0.007
 C1   N3   H7   H5 #13         3 40 28 28       -50.519      -0.392     -0.007
 H5   N3   H7   C1 #6         28 40 28  3        50.327      -0.389     -0.007
 N1   C1   N2   N3 #5          9  3 40 40         0.286       0.000      0.057
 N1   C1   N3   N2 #4          9  3 40 40        -0.251       0.000      0.057
 N2   C1   N3   N1 #3         40  3 40  9         0.231       0.000      0.057
 S1   C2   S2   N1 #3         15  3 16  9         1.047       0.003      0.130
 S1   C2   N1   S2 #2         15  3  9 16        -1.027       0.003      0.130
 S2   C2   N1   S1 #1         16  3  9 15         1.103       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.0929


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #7      N1 #3      C1       15   3   9   3     1     -82.750     1.771   0.000   1.800   0.000
 S2   C2 #7      S1 #1      C3       16   3  15   1     0     134.005     0.736   0.000   1.423   0.000
 S2   C2 #7      N1 #3      C1       16   3   9   3     1      98.487     1.761   0.000   1.800   0.000
 N1   C1 #6      N2 #4      H4        9   3  40  28     0      15.269     1.419   1.496   4.369  -0.417
 N1   C1 #6      N2 #4      H6        9   3  40  28     0     144.214     1.364   1.496   4.369  -0.417
 N1   C1 #6      N3 #5      H5        9   3  40  28     0     134.250     2.106   1.496   4.369  -0.417
 N1   C1 #6      N3 #5      H7        9   3  40  28     0      10.821     1.252   1.496   4.369  -0.417
 N1   C2 #7      S1 #1      C3        9   3  15   1     2     -44.820     0.707   0.000   1.423   0.000
 N2   C1 #6      N1 #3      C2       40   3   9   3     0       1.126     0.006   0.000  16.000   0.000
 N2   C1 #6      N3 #5      H5       40   3  40  28     0     -45.483     1.860   0.178   3.149   0.778
 N2   C1 #6      N3 #5      H7       40   3  40  28     0    -168.913     0.182   0.178   3.149   0.778
 N3   C1 #6      N1 #3      C2       40   3   9   3     0    -178.544     0.010   0.000  16.000   0.000
 N3   C1 #6      N2 #4      H4       40   3  40  28     0    -165.034     0.326   0.178   3.149   0.778
 N3   C1 #6      N2 #4      H6       40   3  40  28     0     -36.090     1.521   0.178   3.149   0.778
 C2   S1 #1      C3 #8      H1        3  15   1   5     0     -53.491     0.012   0.000   0.000   0.400
 C2   S1 #1      C3 #8      H2        3  15   1   5     0    -172.728     0.014   0.000   0.000   0.400
 C2   S1 #1      C3 #8      H3        3  15   1   5     0      68.172     0.018   0.000   0.000   0.400

   TOTAL TORSION STRAIN ENERGY =    15.0658


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -146.209     4.573    13.561    -8.988  -165.848    15.066

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      S1 #1       3.535    0.208    0.960   -0.752   29.208  4.162  0.130 
 N2 #4      S2 #2       3.826    0.040    0.595   -0.554   27.670  4.358  0.119 
 N3 #5      S1 #1       4.544   -0.105    0.042   -0.146   22.797  4.162  0.130 
 N3 #5      S2 #2       4.689   -0.101    0.046   -0.147   22.631  4.358  0.119 
 C1 #6      S1 #1       3.333    0.873    2.029   -1.156  -15.020  4.198  0.129 
 C1 #6      S2 #2       3.499    0.752    1.794   -1.042  -14.667  4.387  0.120 
 C2 #7      N2 #4       2.821    1.907    3.111   -1.204  -53.977  3.938  0.070 
 C2 #7      N3 #5       3.534   -0.014    0.269   -0.282  -43.240  3.938  0.070 
 C3 #8      S2 #2       4.156   -0.104    0.225   -0.329   -5.176  4.372  0.118 
 C3 #8      N1 #3       2.962    0.810    1.591   -0.780  -12.572  3.867  0.069 
 C3 #8      N2 #4       4.384   -0.050    0.016   -0.066  -14.643  3.914  0.070 
 C3 #8      C1 #6       3.742   -0.058    0.139   -0.196   11.076  3.961  0.068 
 H1 #9      S2 #2       4.035   -0.037    0.056   -0.093    0.000  4.159  0.038 
 H1 #9      N1 #3       3.059    0.012    0.159   -0.147    0.000  3.489  0.031 
 H1 #9      C2 #7       2.844    0.233    0.502   -0.269    0.000  3.633  0.027 
 H2 #10     C2 #7       3.702   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H3 #11     S2 #2       4.599   -0.029    0.010   -0.039    0.000  4.159  0.038 
 H3 #11     N1 #3       2.732    0.263    0.568   -0.305    0.000  3.489  0.031 
 H3 #11     N3 #5       3.846   -0.025    0.011   -0.036    0.000  3.563  0.030 
 H3 #11     C1 #6       3.255   -0.004    0.108   -0.112    0.000  3.633  0.027 
 H3 #11     C2 #7       2.984    0.100    0.297   -0.197    0.000  3.633  0.027 
 H4 #12     S1 #1       2.936   -0.027    0.016   -0.043  -16.505  2.793  0.030 
 H4 #12     N1 #3       2.640   -0.017    0.012   -0.029  -24.477  2.561  0.018 
 H4 #12     C2 #7       2.550    0.336    0.684   -0.348   37.400  3.299  0.033 
 H5 #13     N2 #4       2.375   -0.009    0.054   -0.063  -34.922  2.602  0.017 
 H6 #14     N3 #5       2.330   -0.003    0.068   -0.071  -35.583  2.602  0.017 
 H6 #14     H5 #13      2.375   -0.009    0.071   -0.081   21.908  2.614  0.022 
 H7 #15     N1 #3       2.365   -0.011    0.048   -0.059  -27.272  2.561  0.018 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COYMOS

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        10    N2 #4        10
 N3 #5        40    C1 #6         3    C2 #7         3    C3 #8        22
 C4 #9        22    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    H11 #16      28
 H21 #17      28    H12 #18      28    H22 #19      28    H13 #20       5
 H23 #21       5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CN   N1 #3       NC=O   N2 #4       NC=O
 N3 #5       NC=C   C1 #6       C=ON   C2 #7       C=ON   C3 #8       CR3R
 C4 #9       CR3R   C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     H11 #16     HNCO
 H21 #17     HNCO   H12 #18     HNCO   H22 #19     HNCO   H13 #20     HC  
 H23 #21     HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3     -0.800    N2 #4     -0.800
 N3 #5     -0.438    C1 #6      0.630    C2 #7      0.630    C3 #8     -0.031
 C4 #9      0.169    C5 #10     0.100    C6 #11    -0.150    C7 #12    -0.150
 C8 #13    -0.150    C9 #14    -0.150    C10 #15   -0.150    H11 #16    0.370
 H21 #17    0.370    H12 #18    0.370    H22 #19    0.370    H13 #20    0.100
 H23 #21    0.100    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150    H10 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H11 #16    0.000
 H21 #17    0.000    H12 #18    0.000    H22 #19    0.000    H13 #20    0.000
 H23 #21    0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.84235
 
 Bond Stretching          2.84172
 Angle Bending            7.63193
 Out-of-Plane Bending    -2.26719
 Stretch-Bend             0.17000
 Bond Torsion
     Rotatable Bonds     13.23990
     Ring Bonds           4.22475
     Total Torsion       17.46465
 Nonbonded
     vdW Repulsion       49.29864
     vdW Attraction     -27.34274
     Net vdW             21.95590
 Electrostatic          -44.95466
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #6          7    3     0      1.226    1.222    0.004     0.013    12.950
 O2 #2      C2 #7          7    3     0      1.224    1.222    0.002     0.003    12.950
 N1 #3      C1 #6         10    3     0      1.369    1.369    0.000     0.000     5.829
 N1 #3      H11 #16       10   28     0      1.011    1.015   -0.004     0.007     6.663
 N1 #3      H21 #17       10   28     0      1.011    1.015   -0.004     0.007     6.663
 N2 #4      C2 #7         10    3     0      1.370    1.369    0.001     0.000     5.829
 N2 #4      H12 #18       10   28     0      1.013    1.015   -0.002     0.002     6.663
 N2 #4      H22 #19       10   28     0      1.011    1.015   -0.004     0.007     6.663
 N3 #5      C3 #8         40   22     0      1.457    1.459   -0.002     0.001     4.188
 N3 #5      C4 #9         40   22     0      1.507    1.459    0.048     0.634     4.188
 N3 #5      C5 #10        40   37     0      1.418    1.398    0.020     0.173     6.168
 C1 #6      C4 #9          3   22     0      1.493    1.465    0.028     0.245     4.593
 C2 #7      C4 #9          3   22     0      1.497    1.465    0.032     0.321     4.593
 C3 #8      C4 #9         22   22     0      1.514    1.499    0.015     0.061     3.969
 C3 #8      H13 #20       22    5     0      1.083    1.082    0.001     0.000     5.191
 C3 #8      H23 #21       22    5     0      1.080    1.082   -0.002     0.002     5.191
 C5 #10     C6 #11        37   37     0      1.405    1.374    0.031     0.372     5.573
 C5 #10     C10 #15       37   37     0      1.401    1.374    0.027     0.286     5.573
 C6 #11     C7 #12        37   37     0      1.397    1.374    0.023     0.208     5.573
 C6 #11     H6 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #12     C8 #13        37   37     0      1.391    1.374    0.017     0.107     5.573
 C7 #12     H7 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #13     C9 #14        37   37     0      1.392    1.374    0.018     0.124     5.573
 C8 #13     H8 #24        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #14     C10 #15       37   37     0      1.400    1.374    0.026     0.251     5.573
 C9 #14     H9 #25        37    5     0      1.087    1.084    0.003     0.005     5.306
 C10 #15    H10 #26       37    5     0      1.087    1.084    0.003     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.8417


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      H11    3   10   28    0     116.729    120.277     -3.548      0.163      0.575
 C1   N1 #3      H21    3   10   28    0     120.795    120.277      0.518      0.003      0.575
 H11  N1 #3      H21   28   10   28    0     118.083    115.630      2.453      0.056      0.435
 C2   N2 #4      H12    3   10   28    0     118.201    120.277     -2.076      0.055      0.575
 C2   N2 #4      H22    3   10   28    0     116.670    120.277     -3.607      0.168      0.575
 H12  N2 #4      H22   28   10   28    0     118.584    115.630      2.954      0.081      0.435
 C3   N3 #5      C4    22   40   22    3      61.388     57.777      3.611      0.057      0.204
 C3   N3 #5      C5    22   40   37    0     120.962    114.220      6.742      1.012      1.066
 C4   N3 #5      C5    22   40   37    0     121.616    114.220      7.396      1.212      1.066
 O1   C1 #6      N1     7    3   10    0     121.644    127.152     -5.508      0.627      0.907
 O1   C1 #6      C4     7    3   22    0     122.036    121.851      0.185      0.001      1.093
 N1   C1 #6      C4    10    3   22    0     116.287    113.651      2.636      0.161      1.076
 O2   C2 #7      N2     7    3   10    0     121.808    127.152     -5.344      0.589      0.907
 O2   C2 #7      C4     7    3   22    0     122.301    121.851      0.450      0.005      1.093
 N2   C2 #7      C4    10    3   22    0     115.875    113.651      2.224      0.115      1.076
 N3   C3 #8      C4    40   22   22    3      60.921     61.163     -0.242      0.000      0.178
 N3   C3 #8      H13   40   22    5    0     113.350    112.855      0.495      0.003      0.653
 N3   C3 #8      H23   40   22    5    0     118.364    112.855      5.509      0.418      0.653
 C4   C3 #8      H13   22   22    5    0     118.553    117.875      0.678      0.006      0.583
 C4   C3 #8      H23   22   22    5    0     119.488    117.875      1.613      0.033      0.583
 H13  C3 #8      H23    5   22    5    0     115.100    114.938      0.162      0.000      0.242
 N3   C4 #9      C1    40   22    3    0     119.442    114.288      5.154      0.580      1.033
 N3   C4 #9      C2    40   22    3    0     114.325    114.288      0.037      0.000      1.033
 N3   C4 #9      C3    40   22   22    3      57.691     61.163     -3.472      0.048      0.178
 C1   C4 #9      C2     3   22    3    0     117.445    122.977     -5.532      0.571      0.819
 C1   C4 #9      C3     3   22   22    0     118.210    119.252     -1.042      0.021      0.861
 C2   C4 #9      C3     3   22   22    0     116.203    119.252     -3.049      0.179      0.861
 N3   C5 #10     C6    40   37   37    0     116.264    121.633     -5.369      0.685      1.045
 N3   C5 #10     C10   40   37   37    0     126.060    121.633      4.427      0.435      1.045
 C6   C5 #10     C10   37   37   37    0     117.671    119.977     -2.306      0.079      0.669
 C5   C6 #11     C7    37   37   37    0     121.484    119.977      1.507      0.033      0.669
 C5   C6 #11     H6    37   37    5    0     119.645    120.571     -0.926      0.011      0.563
 C7   C6 #11     H6    37   37    5    0     118.870    120.571     -1.701      0.036      0.563
 C6   C7 #12     C8    37   37   37    0     119.865    119.977     -0.112      0.000      0.669
 C6   C7 #12     H7    37   37    5    0     120.027    120.571     -0.544      0.004      0.563
 C8   C7 #12     H7    37   37    5    0     120.107    120.571     -0.464      0.003      0.563
 C7   C8 #13     C9    37   37   37    0     119.671    119.977     -0.306      0.001      0.669
 C7   C8 #13     H8    37   37    5    0     120.211    120.571     -0.360      0.002      0.563
 C9   C8 #13     H8    37   37    5    0     120.117    120.571     -0.454      0.003      0.563
 C8   C9 #14     C10   37   37   37    0     120.302    119.977      0.325      0.002      0.669
 C8   C9 #14     H9    37   37    5    0     119.992    120.571     -0.579      0.004      0.563
 C10  C9 #14     H9    37   37    5    0     119.706    120.571     -0.865      0.009      0.563
 C5   C10 #15    C9    37   37   37    0     121.001    119.977      1.024      0.015      0.669
 C5   C10 #15    H10   37   37    5    0     121.656    120.571      1.085      0.014      0.563
 C9   C10 #15    H10   37   37    5    0     117.342    120.571     -3.229      0.132      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.6319


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      H11    3   10   28    0     116.729     -3.548      0.000      0.000      0.137
 H11  N1 #3      C1    28   10    3    0     116.729     -3.548     -0.004      0.002      0.066
 C1   N1 #3      H21    3   10   28    0     120.795      0.518      0.000      0.000      0.137
 H21  N1 #3      C1    28   10    3    0     120.795      0.518     -0.004      0.000      0.066
 H11  N1 #3      H21   28   10   28    0     118.083      2.453     -0.004     -0.002      0.081
 H21  N1 #3      H11   28   10   28    0     118.083      2.453     -0.004     -0.002      0.081
 C2   N2 #4      H12    3   10   28    0     118.201     -2.076      0.001     -0.001      0.137
 H12  N2 #4      C2    28   10    3    0     118.201     -2.076     -0.002      0.001      0.066
 C2   N2 #4      H22    3   10   28    0     116.670     -3.607      0.001     -0.001      0.137
 H22  N2 #4      C2    28   10    3    0     116.670     -3.607     -0.004      0.002      0.066
 H12  N2 #4      H22   28   10   28    0     118.584      2.954     -0.002     -0.001      0.081
 H22  N2 #4      H12   28   10   28    0     118.584      2.954     -0.004     -0.002      0.081
 C3   N3 #5      C4    22   40   22    5      61.388      3.611     -0.002     -0.004      0.300
 C4   N3 #5      C3    22   40   22    5      61.388      3.611      0.048      0.131      0.300
 C3   N3 #5      C5    22   40   37    0     120.962      6.742     -0.002     -0.008      0.300
 C5   N3 #5      C3    37   40   22    0     120.962      6.742      0.020      0.102      0.300
 C4   N3 #5      C5    22   40   37    0     121.616      7.396      0.048      0.268      0.300
 C5   N3 #5      C4    37   40   22    0     121.616      7.396      0.020      0.112      0.300
 O1   C1 #6      N1     7    3   10    0     121.644     -5.508      0.004     -0.040      0.771
 N1   C1 #6      O1    10    3    7    0     121.644     -5.508      0.000      0.002      0.353
 O1   C1 #6      C4     7    3   22    0     122.036      0.185      0.004      0.001      0.300
 C4   C1 #6      O1    22    3    7    0     122.036      0.185      0.028      0.004      0.300
 N1   C1 #6      C4    10    3   22    0     116.287      2.636      0.000     -0.001      0.300
 C4   C1 #6      N1    22    3   10    0     116.287      2.636      0.028      0.056      0.300
 O2   C2 #7      N2     7    3   10    0     121.808     -5.344      0.002     -0.018      0.771
 N2   C2 #7      O2    10    3    7    0     121.808     -5.344      0.001     -0.004      0.353
 O2   C2 #7      C4     7    3   22    0     122.301      0.450      0.002      0.001      0.300
 C4   C2 #7      O2    22    3    7    0     122.301      0.450      0.032      0.011      0.300
 N2   C2 #7      C4    10    3   22    0     115.875      2.224      0.001      0.001      0.300
 C4   C2 #7      N2    22    3   10    0     115.875      2.224      0.032      0.054      0.300
 N3   C3 #8      C4    40   22   22    5      60.921     -0.242     -0.002      0.000      0.300
 C4   C3 #8      N3    22   22   40    5      60.921     -0.242      0.015     -0.003      0.300
 N3   C3 #8      H13   40   22    5    0     113.350      0.495     -0.002     -0.001      0.300
 H13  C3 #8      N3     5   22   40    0     113.350      0.495      0.001      0.000      0.100
 N3   C3 #8      H23   40   22    5    0     118.364      5.509     -0.002     -0.006      0.300
 H23  C3 #8      N3     5   22   40    0     118.364      5.509     -0.002     -0.003      0.100
 C4   C3 #8      H13   22   22    5    0     118.553      0.678      0.015      0.003      0.108
 H13  C3 #8      C4     5   22   22    0     118.553      0.678      0.001      0.000      0.181
 C4   C3 #8      H23   22   22    5    0     119.488      1.613      0.015      0.007      0.108
 H23  C3 #8      C4     5   22   22    0     119.488      1.613     -0.002     -0.002      0.181
 H13  C3 #8      H23    5   22    5    0     115.100      0.162      0.001      0.000      0.254
 H23  C3 #8      H13    5   22    5    0     115.100      0.162     -0.002      0.000      0.254
 N3   C4 #9      C1    40   22    3    0     119.442      5.154      0.048      0.187      0.300
 C1   C4 #9      N3     3   22   40    0     119.442      5.154      0.028      0.109      0.300
 N3   C4 #9      C2    40   22    3    0     114.325      0.037      0.048      0.001      0.300
 C2   C4 #9      N3     3   22   40    0     114.325      0.037      0.032      0.001      0.300
 N3   C4 #9      C3    40   22   22    5      57.691     -3.472      0.048     -0.126      0.300
 C3   C4 #9      N3    22   22   40    5      57.691     -3.472      0.015     -0.039      0.300
 C1   C4 #9      C2     3   22    3    0     117.445     -5.532      0.028     -0.117      0.300
 C2   C4 #9      C1     3   22    3    0     117.445     -5.532      0.032     -0.134      0.300
 C1   C4 #9      C3     3   22   22    0     118.210     -1.042      0.028     -0.022      0.300
 C3   C4 #9      C1    22   22    3    0     118.210     -1.042      0.015     -0.012      0.300
 C2   C4 #9      C3     3   22   22    0     116.203     -3.049      0.032     -0.074      0.300
 C3   C4 #9      C2    22   22    3    0     116.203     -3.049      0.015     -0.034      0.300
 N3   C5 #10     C6    40   37   37    0     116.264     -5.369      0.020     -0.245      0.901
 C6   C5 #10     N3    37   37   40    0     116.264     -5.369      0.031     -0.182      0.429
 N3   C5 #10     C10   40   37   37    0     126.060      4.427      0.020      0.202      0.901
 C10  C5 #10     N3    37   37   40    0     126.060      4.427      0.027      0.131      0.429
 C6   C5 #10     C10   37   37   37    0     117.671     -2.306      0.031      0.075     -0.411
 C10  C5 #10     C6    37   37   37    0     117.671     -2.306      0.027      0.065     -0.411
 C5   C6 #11     C7    37   37   37    0     121.484      1.507      0.031     -0.049     -0.411
 C7   C6 #11     C5    37   37   37    0     121.484      1.507      0.023     -0.036     -0.411
 C5   C6 #11     H6    37   37    5    0     119.645     -0.926      0.031     -0.018      0.250
 H6   C6 #11     C5     5   37   37    0     119.645     -0.926      0.004     -0.002      0.279
 C7   C6 #11     H6    37   37    5    0     118.870     -1.701      0.023     -0.025      0.250
 H6   C6 #11     C7     5   37   37    0     118.870     -1.701      0.004     -0.004      0.279
 C6   C7 #12     C8    37   37   37    0     119.865     -0.112      0.023      0.003     -0.411
 C8   C7 #12     C6    37   37   37    0     119.865     -0.112      0.017      0.002     -0.411
 C6   C7 #12     H7    37   37    5    0     120.027     -0.544      0.023     -0.008      0.250
 H7   C7 #12     C6     5   37   37    0     120.027     -0.544      0.003     -0.001      0.279
 C8   C7 #12     H7    37   37    5    0     120.107     -0.464      0.017     -0.005      0.250
 H7   C7 #12     C8     5   37   37    0     120.107     -0.464      0.003     -0.001      0.279
 C7   C8 #13     C9    37   37   37    0     119.671     -0.306      0.017      0.005     -0.411
 C9   C8 #13     C7    37   37   37    0     119.671     -0.306      0.018      0.006     -0.411
 C7   C8 #13     H8    37   37    5    0     120.211     -0.360      0.017     -0.004      0.250
 H8   C8 #13     C7     5   37   37    0     120.211     -0.360      0.003     -0.001      0.279
 C9   C8 #13     H8    37   37    5    0     120.117     -0.454      0.018     -0.005      0.250
 H8   C8 #13     C9     5   37   37    0     120.117     -0.454      0.003     -0.001      0.279
 C8   C9 #14     C10   37   37   37    0     120.302      0.325      0.018     -0.006     -0.411
 C10  C9 #14     C8    37   37   37    0     120.302      0.325      0.026     -0.009     -0.411
 C8   C9 #14     H9    37   37    5    0     119.992     -0.579      0.018     -0.006      0.250
 H9   C9 #14     C8     5   37   37    0     119.992     -0.579      0.003     -0.001      0.279
 C10  C9 #14     H9    37   37    5    0     119.706     -0.865      0.026     -0.014      0.250
 H9   C9 #14     C10    5   37   37    0     119.706     -0.865      0.003     -0.002      0.279
 C5   C10 #15    C9    37   37   37    0     121.001      1.024      0.027     -0.029     -0.411
 C9   C10 #15    C5    37   37   37    0     121.001      1.024      0.026     -0.027     -0.411
 C5   C10 #15    H10   37   37    5    0     121.656      1.085      0.027      0.019      0.250
 H10  C10 #15    C5     5   37   37    0     121.656      1.085      0.003      0.002      0.279
 C9   C10 #15    H10   37   37    5    0     117.342     -3.229      0.026     -0.052      0.250
 H10  C10 #15    C9     5   37   37    0     117.342     -3.229      0.003     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1700


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H11  H21 #17        3 10 28 28        20.432      -0.174     -0.019
 C1   N1   H21  H11 #16        3 10 28 28       -21.283      -0.189     -0.019
 H11  N1   H21  C1 #6         28 10 28  3        20.696      -0.178     -0.019
 C2   N2   H12  H22 #19        3 10 28 28        25.441      -0.270     -0.019
 C2   N2   H22  H12 #18        3 10 28 28       -25.066      -0.262     -0.019
 H12  N2   H22  C2 #7         28 10 28  3        25.540      -0.272     -0.019
 C3   N3   C4   C5 #10        22 40 22 37        52.841      -0.306     -0.005
 C3   N3   C5   C4 #9         22 40 37 22       -54.676      -0.328     -0.005
 C4   N3   C5   C3 #8         22 40 37 22        55.242      -0.335     -0.005
 O1   C1   N1   C4 #9          7  3 10 22         1.858       0.010      0.130
 O1   C1   C4   N1 #3          7  3 22 10        -1.866       0.010      0.130
 N1   C1   C4   O1 #1         10  3 22  7         1.764       0.009      0.130
 O2   C2   N2   C4 #9          7  3 10 22        -1.312       0.005      0.130
 O2   C2   C4   N2 #4          7  3 22 10         1.319       0.005      0.130
 N2   C2   C4   O2 #2         10  3 22  7        -1.239       0.004      0.130
 N3   C5   C6   C10 #15       40 37 37 37        -0.709       0.001      0.046
 N3   C5   C10  C6 #11        40 37 37 37         0.786       0.001      0.046
 C6   C5   C10  N3 #5         37 37 37 40        -0.718       0.001      0.046
 C5   C6   C7   H6 #22        37 37 37  5         0.304       0.000      0.015
 C5   C6   H6   C7 #12        37 37  5 37        -0.298       0.000      0.015
 C7   C6   H6   C5 #10        37 37  5 37         0.296       0.000      0.015
 C6   C7   C8   H7 #23        37 37 37  5         0.331       0.000      0.015
 C6   C7   H7   C8 #13        37 37  5 37        -0.331       0.000      0.015
 C8   C7   H7   C6 #11        37 37  5 37         0.331       0.000      0.015
 C7   C8   C9   H8 #24        37 37 37  5         0.384       0.000      0.015
 C7   C8   H8   C9 #14        37 37  5 37        -0.386       0.000      0.015
 C9   C8   H8   C7 #12        37 37  5 37         0.385       0.000      0.015
 C8   C9   C10  H9 #25        37 37 37  5         0.172       0.000      0.015
 C8   C9   H9   C10 #15       37 37  5 37        -0.171       0.000      0.015
 C10  C9   H9   C8 #13        37 37  5 37         0.171       0.000      0.015
 C5   C10  C9   H10 #26       37 37 37  5         0.313       0.000      0.015
 C5   C10  H10  C9 #14        37 37  5 37        -0.315       0.000      0.015
 C9   C10  H10  C5 #10        37 37  5 37         0.302       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.2672


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #6      N1 #3      H11       7   3  10  28     0      -7.483     1.076   1.435   4.975  -0.454
 O1   C1 #6      N1 #3      H21       7   3  10  28     0    -163.504     0.351   1.435   4.975  -0.454
 O1   C1 #6      C4 #9      N3        7   3  22  40     0     104.835     0.714   0.000   0.400   0.400
 O1   C1 #6      C4 #9      C2        7   3  22   3     0    -109.462     0.726   0.000   0.400   0.400
 O1   C1 #6      C4 #9      C3        7   3  22  22     0      38.019     0.270   0.000   0.400   0.400
 O2   C2 #7      N2 #4      H12       7   3  10  28     0     161.571     0.436   1.435   4.975  -0.454
 O2   C2 #7      N2 #4      H22       7   3  10  28     0      10.304     1.161   1.435   4.975  -0.454
 O2   C2 #7      C4 #9      N3        7   3  22  40     0    -150.317     0.295   0.000   0.400   0.400
 O2   C2 #7      C4 #9      C1        7   3  22   3     0      62.266     0.315   0.000   0.400   0.400
 O2   C2 #7      C4 #9      C3        7   3  22  22     0     -85.865     0.555   0.000   0.400   0.400
 N1   C1 #6      C4 #9      N3       10   3  22  40     0     -73.084     0.000   0.000   0.000   0.000
 N1   C1 #6      C4 #9      C2       10   3  22   3     0      72.619     0.000   0.000   0.000   0.000
 N1   C1 #6      C4 #9      C3       10   3  22  22     0    -139.899     0.000   0.000   0.000   0.000
 N2   C2 #7      C4 #9      N3       10   3  22  40     0      28.217     0.000   0.000   0.000   0.000
 N2   C2 #7      C4 #9      C1       10   3  22   3     0    -119.200     0.000   0.000   0.000   0.000
 N2   C2 #7      C4 #9      C3       10   3  22  22     0      92.669     0.000   0.000   0.000   0.000
 N3   C3 #8      C4 #9      C1       40  22  22   3     0     108.708     0.216   0.000   0.000   0.236
 N3   C3 #8      C4 #9      C2       40  22  22   3     0    -103.413     0.194   0.000   0.000   0.236
 N3   C4 #9      C3 #8      H13      40  22  22   5     0     102.339     0.189   0.000   0.000   0.236
 N3   C4 #9      C3 #8      H23      40  22  22   5     0    -108.060     0.214   0.000   0.000   0.236
 N3   C5 #10     C6 #11     C7       40  37  37  37     0    -179.908     0.000   0.000   7.000   0.000
 N3   C5 #10     C6 #11     H6       40  37  37   5     0       0.442     0.000   0.000   7.000   0.000
 N3   C5 #10     C10 #15    C9       40  37  37  37     0     179.924     0.000   0.000   7.000   0.000
 N3   C5 #10     C10 #15    H10      40  37  37   5     0       0.291     0.000   0.000   7.000   0.000
 C1   C4 #9      N3 #5      C3        3  22  40  22     0    -106.577     0.262   0.000   0.000   0.297
 C1   C4 #9      N3 #5      C5        3  22  40  37     0       4.056     0.294   0.000   0.000   0.297
 C1   C4 #9      C3 #8      H13       3  22  22   5     0    -148.953     0.124   0.000   0.000   0.236
 C1   C4 #9      C3 #8      H23       3  22  22   5     0       0.649     0.236   0.000   0.000   0.236
 C2   C4 #9      N3 #5      C3        3  22  40  22     0     106.707     0.262   0.000   0.000   0.297
 C2   C4 #9      N3 #5      C5        3  22  40  37     0    -142.661     0.204   0.000   0.000   0.297
 C2   C4 #9      C3 #8      H13       3  22  22   5     0      -1.074     0.236   0.000   0.000   0.236
 C2   C4 #9      C3 #8      H23       3  22  22   5     0     148.527     0.127   0.000   0.000   0.236
 C3   N3 #5      C5 #10     C6       22  40  37  37     0    -158.545     0.535   0.000   4.000   0.000
 C3   N3 #5      C5 #10     C10      22  40  37  37     0      20.578     0.494   0.000   4.000   0.000
 C3   C4 #9      N3 #5      C5       22  22  40  37     0     110.632     0.279   0.000   0.000   0.297
 C4   N3 #5      C3 #8      H13      22  40  22   5     0    -110.832     0.280   0.000   0.000   0.297
 C4   N3 #5      C3 #8      H23      22  40  22   5     0     109.867     0.277   0.000   0.000   0.297
 C4   N3 #5      C5 #10     C6       22  40  37  37     0     128.101     2.477   0.000   4.000   0.000
 C4   N3 #5      C5 #10     C10      22  40  37  37     0     -52.775     2.536   0.000   4.000   0.000
 C4   C1 #6      N1 #3      H11      22   3  10  28     0     170.445     0.165   0.000   6.000   0.000
 C4   C1 #6      N1 #3      H21      22   3  10  28     0      14.424     0.372   0.000   6.000   0.000
 C4   C2 #7      N2 #4      H12      22   3  10  28     0     -16.971     0.511   0.000   6.000   0.000
 C4   C2 #7      N2 #4      H22      22   3  10  28     0    -168.237     0.249   0.000   6.000   0.000
 C4   C3 #8      N3 #5      C5       22  22  40  37     0    -111.660     0.283   0.000   0.000   0.297
 C5   N3 #5      C3 #8      H13      37  40  22   5     0     137.508     0.239   0.000   0.000   0.297
 C5   N3 #5      C3 #8      H23      37  40  22   5     0      -1.793     0.296   0.000   0.000   0.297
 C5   C6 #11     C7 #12     C8       37  37  37  37     0      -0.293     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H7       37  37  37   5     0    -179.912     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     C8       37  37  37  37     0       0.445     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     H9       37  37  37   5     0    -179.753     0.000   0.000   7.000   0.000
 C6   C5 #10     C10 #15    C9       37  37  37  37     0      -0.964     0.002   0.000   7.000   0.000
 C6   C5 #10     C10 #15    H10      37  37  37   5     0     179.404     0.001   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9       37  37  37  37     0      -0.258     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     H8       37  37  37   5     0    -179.814     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     C10      37  37  37  37     0       0.892     0.002   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      37  37  37  37     0       0.184     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H9       37  37  37   5     0    -179.618     0.000   0.000   7.000   0.000
 C8   C7 #12     C6 #11     H6       37  37  37   5     0     179.359     0.001   0.000   7.000   0.000
 C8   C9 #14     C10 #15    H10      37  37  37   5     0    -179.907     0.000   0.000   7.000   0.000
 C9   C8 #13     C7 #12     H7       37  37  37   5     0     179.360     0.001   0.000   7.000   0.000
 C10  C5 #10     C6 #11     H6       37  37  37   5     0    -178.758     0.003   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H8       37  37  37   5     0     179.740     0.000   0.000   7.000   0.000
 H6   C6 #11     C7 #12     H7        5  37  37   5     0      -0.259     0.000   0.000   7.000   0.000
 H7   C7 #12     C8 #13     H8        5  37  37   5     0      -0.196     0.000   0.000   7.000   0.000
 H8   C8 #13     C9 #14     H9        5  37  37   5     0      -0.062     0.000   0.000   7.000   0.000
 H9   C9 #14     C10 #15    H10       5  37  37   5     0      -0.105     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    17.4647


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.759    21.956    49.299   -27.343   -44.955    13.240

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.670   -0.070    0.040   -0.110   29.001  3.493  0.076 
 N1 #3      O2 #2       3.816   -0.068    0.050   -0.118   39.170  3.717  0.070 
 N2 #4      N1 #3       3.799   -0.071    0.097   -0.168   55.212  3.890  0.072 
 N3 #5      O1 #1       3.438   -0.046    0.186   -0.233   17.828  3.717  0.070 
 N3 #5      O2 #2       3.620   -0.068    0.098   -0.166   16.941  3.717  0.070 
 N3 #5      N1 #3       3.218    0.225    0.719   -0.495   26.703  3.890  0.072 
 N3 #5      N2 #4       2.792    1.927    3.157   -1.230   30.703  3.890  0.072 
 C1 #6      O2 #2       3.100    0.240    0.713   -0.473  -28.391  3.776  0.066 
 C1 #6      N2 #4       3.552   -0.020    0.253   -0.273  -34.853  3.938  0.070 
 C2 #7      O1 #1       3.434   -0.029    0.215   -0.244  -25.670  3.776  0.066 
 C2 #7      N1 #3       3.174    0.363    0.928   -0.565  -38.930  3.938  0.070 
 C3 #8      O1 #1       2.975    0.504    1.121   -0.617    1.455  3.776  0.066 
 C3 #8      O2 #2       3.265    0.055    0.393   -0.338    1.327  3.776  0.066 
 C3 #8      N1 #3       3.703   -0.057    0.151   -0.208    1.646  3.938  0.070 
 C3 #8      N2 #4       3.340    0.116    0.523   -0.407    1.822  3.938  0.070 
 C5 #10     O1 #1       3.738   -0.055    0.110   -0.165   -4.997  3.916  0.061 
 C5 #10     N1 #3       3.264    0.363    0.918   -0.556   -8.017  4.055  0.068 
 C5 #10     N2 #4       3.941   -0.066    0.098   -0.164   -6.656  4.055  0.068 
 C5 #10     C1 #6       2.987    1.478    2.508   -1.030    5.166  4.095  0.067 
 C5 #10     C2 #7       3.763   -0.039    0.193   -0.232    4.115  4.095  0.067 
 C6 #11     N1 #3       4.031   -0.068    0.073   -0.141    9.765  4.055  0.068 
 C6 #11     N2 #4       4.315   -0.060    0.030   -0.090    9.130  4.055  0.068 
 C6 #11     C1 #6       4.118   -0.067    0.062   -0.129   -7.529  4.095  0.067 
 C6 #11     C2 #7       4.552   -0.050    0.017   -0.067   -6.819  4.095  0.067 
 C6 #11     C3 #8       3.724   -0.029    0.220   -0.249    0.307  4.095  0.067 
 C6 #11     C4 #9       3.639    0.001    0.290   -0.289   -1.712  4.095  0.067 
 C7 #12     N3 #5       3.701   -0.033    0.213   -0.246    4.362  4.055  0.068 
 C8 #13     N3 #5       4.238   -0.063    0.038   -0.102    5.088  4.055  0.068 
 C8 #13     C5 #10      2.824    3.579    5.314   -1.735   -1.300  4.193  0.068 
 C9 #14     N1 #3       4.266   -0.062    0.035   -0.097    9.232  4.055  0.068 
 C9 #14     N3 #5       3.775   -0.049    0.167   -0.217    4.278  4.055  0.068 
 C9 #14     C1 #6       4.261   -0.063    0.040   -0.103   -7.279  4.095  0.067 
 C9 #14     C3 #8       4.412   -0.057    0.025   -0.082    0.346  4.095  0.067 
 C9 #14     C4 #9       4.549   -0.050    0.017   -0.067   -1.830  4.095  0.067 
 C9 #14     C6 #11      2.775    4.234    6.169   -1.935    1.983  4.193  0.068 
 C10 #15    O1 #1       3.446    0.017    0.296   -0.280    8.121  3.916  0.061 
 C10 #15    N1 #3       3.423    0.129    0.537   -0.408   11.473  4.055  0.068 
 C10 #15    C1 #6       3.103    0.908    1.715   -0.807   -9.952  4.095  0.067 
 C10 #15    C2 #7       4.650   -0.045    0.013   -0.058   -6.677  4.095  0.067 
 C10 #15    C3 #8       3.025    1.265    2.215   -0.950    0.377  4.095  0.067 
 C10 #15    C4 #9       3.220    0.528    1.164   -0.636   -1.930  4.095  0.067 
 C10 #15    C7 #12      2.786    4.076    5.963   -1.887    1.976  4.193  0.068 
 H11 #16    O1 #1       2.474   -0.019    0.016   -0.035  -20.813  2.443  0.019 
 H11 #16    C4 #9       3.341   -0.032    0.028   -0.060    4.592  3.299  0.033 
 H21 #17    C2 #7       3.179   -0.031    0.052   -0.083   23.969  3.299  0.033 
 H21 #17    C4 #9       2.605    0.242    0.546   -0.303    5.867  3.299  0.033 
 H21 #17    C5 #10      3.007    0.005    0.146   -0.140    4.020  3.403  0.031 
 H21 #17    C6 #11      3.450   -0.031    0.026   -0.057   -5.266  3.403  0.031 
 H21 #17    C10 #15     3.471   -0.031    0.024   -0.055   -5.234  3.403  0.031 
 H12 #18    N3 #5       2.342   -0.004    0.064   -0.069  -22.503  2.602  0.017 
 H12 #18    C3 #8       3.235   -0.032    0.042   -0.074   -1.159  3.299  0.033 
 H12 #18    C4 #9       2.563    0.311    0.647   -0.336    5.959  3.299  0.033 
 H12 #18    C5 #10      3.348   -0.031    0.039   -0.070    3.616  3.403  0.031 
 H12 #18    C6 #11      3.500   -0.030    0.022   -0.052   -5.192  3.403  0.031 
 H22 #19    O2 #2       2.479   -0.019    0.016   -0.035  -20.773  2.443  0.019 
 H22 #19    C4 #9       3.339   -0.032    0.028   -0.061    4.595  3.299  0.033 
 H13 #20    O2 #2       3.259   -0.036    0.039   -0.075   -5.721  3.280  0.036 
 H13 #20    N2 #4       3.367   -0.025    0.061   -0.086   -7.775  3.563  0.030 
 H13 #20    C1 #6       3.503   -0.026    0.044   -0.070    4.416  3.633  0.027 
 H13 #20    C2 #7       2.721    0.436    0.793   -0.357    5.663  3.633  0.027 
 H13 #20    C5 #10      3.331    0.008    0.123   -0.115    0.737  3.793  0.025 
 H13 #20    C10 #15     3.992   -0.022    0.013   -0.035   -1.232  3.793  0.025 
 H23 #21    O1 #1       2.769    0.069    0.286   -0.217   -6.713  3.280  0.036 
 H23 #21    C1 #6       2.777    0.331    0.644   -0.313    5.551  3.633  0.027 
 H23 #21    C2 #7       3.488   -0.026    0.046   -0.072    4.435  3.633  0.027 
 H23 #21    C5 #10      2.713    0.683    1.111   -0.428    0.901  3.793  0.025 
 H23 #21    C6 #11      4.060   -0.021    0.010   -0.031   -1.212  3.793  0.025 
 H23 #21    C9 #14      4.043   -0.022    0.011   -0.032   -1.217  3.793  0.025 
 H23 #21    C10 #15     2.711    0.689    1.119   -0.430   -1.804  3.793  0.025 
 H6 #22     N2 #4       3.858   -0.025    0.011   -0.035  -10.197  3.563  0.030 
 H6 #22     N3 #5       2.592    0.680    1.146   -0.466   -6.194  3.563  0.030 
 H6 #22     C4 #9       3.832   -0.025    0.014   -0.039    2.168  3.633  0.027 
 H6 #22     C8 #13      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H6 #22     C9 #14      3.863   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H6 #22     C10 #15     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H6 #22     H12 #18     2.922   -0.020    0.012   -0.031    6.200  2.792  0.021 
 H7 #23     C5 #10      3.425   -0.008    0.088   -0.095    1.075  3.793  0.025 
 H7 #23     C9 #14      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H7 #23     C10 #15     3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H7 #23     H6 #22      2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 H8 #24     C5 #10      3.911   -0.024    0.017   -0.040    1.258  3.793  0.025 
 H8 #24     C6 #11      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #24     C10 #15     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H8 #24     H7 #23      2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H9 #25     C5 #10      3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H9 #25     C6 #11      3.863   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H9 #25     C7 #12      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H9 #25     H8 #24      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H10 #26    O1 #1       2.770    0.068    0.285   -0.217  -10.067  3.280  0.036 
 H10 #26    N1 #3       3.437   -0.028    0.047   -0.075  -11.428  3.563  0.030 
 H10 #26    N3 #5       2.815    0.218    0.492   -0.274   -5.711  3.563  0.030 
 H10 #26    C1 #6       2.805    0.287    0.580   -0.294   10.992  3.633  0.027 
 H10 #26    C3 #8       2.792    0.306    0.609   -0.302   -0.543  3.633  0.027 
 H10 #26    C4 #9       3.124    0.029    0.176   -0.147    2.652  3.633  0.027 
 H10 #26    C6 #11      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #26    C7 #12      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #26    C8 #13      3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H10 #26    H23 #21     2.164    0.484    0.818   -0.335    2.250  2.970  0.022 
 H10 #26    H9 #25      2.438    0.079    0.235   -0.156    2.253  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COYNAF

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           6           7
  EXOCYCLIC MULT BOND          11          10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N2 #1         8    N1 #2        10    O1 #3         7    O2 #4         7
 C1 #5         3    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12        3
 H5 #13       23    H6 #14       23    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N2 #1       NR     N1 #2       NC=O   O1 #3       O=CN   O2 #4       O=CN
 C1 #5       C=ON   C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      C=ON
 H5 #13      HNR    H6 #14      HNR    H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N2 #1     -0.729    N1 #2     -0.111    O1 #3     -0.570    O2 #4     -0.570
 C1 #5      0.544    C2 #6      0.086    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.150    C7 #11     0.086    C8 #12     0.544
 H5 #13     0.360    H6 #14     0.360    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N2 #1      0.000    N1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     78.55952
 
 Bond Stretching          1.38551
 Angle Bending           16.60463
 Out-of-Plane Bending     0.04938
 Stretch-Bend             0.19490
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.09538
     Total Torsion        0.09538
 Nonbonded
     vdW Repulsion       30.67731
     vdW Attraction     -15.63534
     Net vdW             15.04197
 Electrostatic           45.18774
 
     RMS gradient =  1.91E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N2 #1      N1 #2          8   10     0      1.401    1.378    0.023     0.147     3.909
 N2 #1      H5 #13         8   23     0      1.023    1.019    0.004     0.006     6.490
 N2 #1      H6 #14         8   23     0      1.023    1.019    0.004     0.006     6.490
 N1 #2      C1 #5         10    3     0      1.376    1.369    0.007     0.020     5.829
 N1 #2      C8 #12        10    3     0      1.376    1.369    0.007     0.020     5.829
 O1 #3      C1 #5          7    3     0      1.217    1.222   -0.005     0.023    12.950
 O2 #4      C8 #12         7    3     0      1.217    1.222   -0.005     0.023    12.950
 C1 #5      C2 #6          3   37     1      1.465    1.457    0.008     0.018     4.488
 C2 #6      C3 #7         37   37     0      1.381    1.374    0.007     0.021     5.573
 C2 #6      C7 #11        37   37     0      1.387    1.374    0.013     0.070     5.573
 C3 #7      C4 #8         37   37     0      1.399    1.374    0.025     0.232     5.573
 C3 #7      H1 #15        37    5     0      1.085    1.084    0.001     0.001     5.306
 C4 #8      C5 #9         37   37     0      1.411    1.374    0.037     0.509     5.573
 C4 #8      H2 #16        37    5     0      1.089    1.084    0.005     0.009     5.306
 C5 #9      C6 #10        37   37     0      1.399    1.374    0.025     0.232     5.573
 C5 #9      H3 #17        37    5     0      1.089    1.084    0.005     0.009     5.306
 C6 #10     C7 #11        37   37     0      1.381    1.374    0.007     0.021     5.573
 C6 #10     H4 #18        37    5     0      1.085    1.084    0.001     0.001     5.306
 C7 #11     C8 #12        37    3     1      1.465    1.457    0.008     0.018     4.488

      TOTAL BOND STRAIN ENERGY =     1.3855


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   N2 #1      H5    10    8   23    0     107.562    106.788      0.774      0.011      0.846
 N1   N2 #1      H6    10    8   23    0     107.561    106.788      0.773      0.011      0.846
 H5   N2 #1      H6    23    8   23    0     106.885    105.998      0.887      0.010      0.595
 N2   N1 #2      C1     8   10    3    0     123.482    116.075      7.407      1.332      1.168
 N2   N1 #2      C8     8   10    3    0     123.481    116.075      7.406      1.332      1.168
 C1   N1 #2      C8     3   10    3    0     112.924    120.274     -7.350      0.883      0.709
 N1   C1 #5      O1    10    3    7    0     129.834    127.152      2.682      0.140      0.907
 N1   C1 #5      C2    10    3   37    1     105.458    112.495     -7.037      1.254      1.101
 O1   C1 #5      C2     7    3   37    1     124.666    119.968      4.698      0.344      0.734
 C1   C2 #6      C3     3   37   37    1     130.051    114.475     15.576      3.783      0.798
 C1   C2 #6      C7     3   37   37    1     108.023    114.475     -6.452      0.761      0.798
 C3   C2 #6      C7    37   37   37    0     121.921    119.977      1.944      0.055      0.669
 C2   C3 #7      C4    37   37   37    0     117.163    119.977     -2.814      0.118      0.669
 C2   C3 #7      H1    37   37    5    0     121.225    120.571      0.654      0.005      0.563
 C4   C3 #7      H1    37   37    5    0     121.612    120.571      1.041      0.013      0.563
 C3   C4 #8      C5    37   37   37    0     120.916    119.977      0.939      0.013      0.669
 C3   C4 #8      H2    37   37    5    0     119.661    120.571     -0.910      0.010      0.563
 C5   C4 #8      H2    37   37    5    0     119.423    120.571     -1.148      0.016      0.563
 C4   C5 #9      C6    37   37   37    0     120.917    119.977      0.940      0.013      0.669
 C4   C5 #9      H3    37   37    5    0     119.423    120.571     -1.148      0.016      0.563
 C6   C5 #9      H3    37   37    5    0     119.659    120.571     -0.912      0.010      0.563
 C5   C6 #10     C7    37   37   37    0     117.163    119.977     -2.814      0.118      0.669
 C5   C6 #10     H4    37   37    5    0     121.613    120.571      1.042      0.013      0.563
 C7   C6 #10     H4    37   37    5    0     121.224    120.571      0.653      0.005      0.563
 C2   C7 #11     C6    37   37   37    0     121.919    119.977      1.942      0.055      0.669
 C2   C7 #11     C8    37   37    3    1     108.024    114.475     -6.451      0.761      0.798
 C6   C7 #11     C8    37   37    3    1     130.052    114.475     15.577      3.783      0.798
 N1   C8 #12     O2    10    3    7    0     129.834    127.152      2.682      0.140      0.907
 N1   C8 #12     C7    10    3   37    1     105.458    112.495     -7.037      1.254      1.101
 O2   C8 #12     C7     7    3   37    1     124.667    119.968      4.699      0.344      0.734

     TOTAL ANGLE STRAIN ENERGY =    16.6046


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   N2 #1      H5    10    8   23    0     107.562      0.774      0.023      0.014      0.300
 H5   N2 #1      N1    23    8   10    0     107.562      0.774      0.004      0.001      0.100
 N1   N2 #1      H6    10    8   23    0     107.561      0.773      0.023      0.014      0.300
 H6   N2 #1      N1    23    8   10    0     107.561      0.773      0.004      0.001      0.100
 H5   N2 #1      H6    23    8   23    0     106.885      0.887      0.004      0.002      0.190
 H6   N2 #1      H5    23    8   23    0     106.885      0.887      0.004      0.002      0.190
 N2   N1 #2      C1     8   10    3    0     123.482      7.407      0.023      0.131      0.300
 C1   N1 #2      N2     3   10    8    0     123.482      7.407      0.007      0.038      0.300
 N2   N1 #2      C8     8   10    3    0     123.481      7.406      0.023      0.131      0.300
 C8   N1 #2      N2     3   10    8    0     123.481      7.406      0.007      0.039      0.300
 C1   N1 #2      C8     3   10    3    0     112.924     -7.350      0.007      0.028     -0.219
 C8   N1 #2      C1     3   10    3    0     112.924     -7.350      0.007      0.028     -0.219
 N1   C1 #5      O1    10    3    7    0     129.834      2.682      0.007      0.016      0.353
 O1   C1 #5      N1     7    3   10    0     129.834      2.682     -0.005     -0.026      0.771
 N1   C1 #5      C2    10    3   37    2     105.458     -7.037      0.007     -0.037      0.300
 C2   C1 #5      N1    37    3   10    2     105.458     -7.037      0.008     -0.040      0.300
 O1   C1 #5      C2     7    3   37    2     124.666      4.698     -0.005     -0.041      0.707
 C2   C1 #5      O1    37    3    7    2     124.666      4.698      0.008      0.001      0.007
 C1   C2 #6      C3     3   37   37    1     130.051     15.576      0.008      0.053      0.179
 C3   C2 #6      C1    37   37    3    1     130.051     15.576      0.007      0.062      0.217
 C1   C2 #6      C7     3   37   37    1     108.023     -6.452      0.008     -0.022      0.179
 C7   C2 #6      C1    37   37    3    1     108.023     -6.452      0.013     -0.047      0.217
 C3   C2 #6      C7    37   37   37    0     121.921      1.944      0.007     -0.015     -0.411
 C7   C2 #6      C3    37   37   37    0     121.921      1.944      0.013     -0.027     -0.411
 C2   C3 #7      C4    37   37   37    0     117.163     -2.814      0.007      0.021     -0.411
 C4   C3 #7      C2    37   37   37    0     117.163     -2.814      0.025      0.072     -0.411
 C2   C3 #7      H1    37   37    5    0     121.225      0.654      0.007      0.003      0.250
 H1   C3 #7      C2     5   37   37    0     121.225      0.654      0.001      0.001      0.279
 C4   C3 #7      H1    37   37    5    0     121.612      1.041      0.025      0.016      0.250
 H1   C3 #7      C4     5   37   37    0     121.612      1.041      0.001      0.001      0.279
 C3   C4 #8      C5    37   37   37    0     120.916      0.939      0.025     -0.024     -0.411
 C5   C4 #8      C3    37   37   37    0     120.916      0.939      0.037     -0.036     -0.411
 C3   C4 #8      H2    37   37    5    0     119.661     -0.910      0.025     -0.014      0.250
 H2   C4 #8      C3     5   37   37    0     119.661     -0.910      0.005     -0.003      0.279
 C5   C4 #8      H2    37   37    5    0     119.423     -1.148      0.037     -0.027      0.250
 H2   C4 #8      C5     5   37   37    0     119.423     -1.148      0.005     -0.004      0.279
 C4   C5 #9      C6    37   37   37    0     120.917      0.940      0.037     -0.036     -0.411
 C6   C5 #9      C4    37   37   37    0     120.917      0.940      0.025     -0.024     -0.411
 C4   C5 #9      H3    37   37    5    0     119.423     -1.148      0.037     -0.027      0.250
 H3   C5 #9      C4     5   37   37    0     119.423     -1.148      0.005     -0.004      0.279
 C6   C5 #9      H3    37   37    5    0     119.659     -0.912      0.025     -0.014      0.250
 H3   C5 #9      C6     5   37   37    0     119.659     -0.912      0.005     -0.003      0.279
 C5   C6 #10     C7    37   37   37    0     117.163     -2.814      0.025      0.072     -0.411
 C7   C6 #10     C5    37   37   37    0     117.163     -2.814      0.007      0.021     -0.411
 C5   C6 #10     H4    37   37    5    0     121.613      1.042      0.025      0.016      0.250
 H4   C6 #10     C5     5   37   37    0     121.613      1.042      0.001      0.001      0.279
 C7   C6 #10     H4    37   37    5    0     121.224      0.653      0.007      0.003      0.250
 H4   C6 #10     C7     5   37   37    0     121.224      0.653      0.001      0.001      0.279
 C2   C7 #11     C6    37   37   37    0     121.919      1.942      0.013     -0.027     -0.411
 C6   C7 #11     C2    37   37   37    0     121.919      1.942      0.007     -0.015     -0.411
 C2   C7 #11     C8    37   37    3    1     108.024     -6.451      0.013     -0.047      0.217
 C8   C7 #11     C2     3   37   37    1     108.024     -6.451      0.008     -0.022      0.179
 C6   C7 #11     C8    37   37    3    1     130.052     15.577      0.007      0.062      0.217
 C8   C7 #11     C6     3   37   37    1     130.052     15.577      0.008      0.053      0.179
 N1   C8 #12     O2    10    3    7    0     129.834      2.682      0.007      0.016      0.353
 O2   C8 #12     N1     7    3   10    0     129.834      2.682     -0.005     -0.026      0.771
 N1   C8 #12     C7    10    3   37    2     105.458     -7.037      0.007     -0.037      0.300
 C7   C8 #12     N1    37    3   10    2     105.458     -7.037      0.008     -0.040      0.300
 O2   C8 #12     C7     7    3   37    2     124.667      4.699     -0.005     -0.041      0.707
 C7   C8 #12     O2    37    3    7    2     124.667      4.699      0.008      0.001      0.007

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1949


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   H5   H6 #14        10  8 23 23        59.924       0.000      0.000
 N1   N2   H6   H5 #13        10  8 23 23       -59.924       0.000      0.000
 H5   N2   H6   N1 #2         23  8 23 10        59.565       0.000      0.000
 N2   N1   C1   C8 #12         8 10  3  3         3.457      -0.005     -0.020
 N2   N1   C8   C1 #5          8 10  3  3        -3.457      -0.005     -0.020
 C1   N1   C8   N2 #1          3 10  3  8         3.130      -0.004     -0.020
 N1   C1   O1   C2 #6         10  3  7 37         2.215       0.012      0.116
 N1   C1   C2   O1 #3         10  3 37  7        -1.764       0.008      0.116
 O1   C1   C2   N1 #2          7  3 37 10         2.068       0.011      0.116
 C1   C2   C3   C7 #11         3 37 37 37         0.709       0.000      0.027
 C1   C2   C7   C3 #7          3 37 37 37        -0.570       0.000      0.027
 C3   C2   C7   C1 #5         37 37 37  3         0.639       0.000      0.027
 C2   C3   C4   H1 #15        37 37 37  5         0.000       0.000      0.015
 C2   C3   H1   C4 #8         37 37  5 37         0.000       0.000      0.015
 C4   C3   H1   C2 #6         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H2 #16        37 37 37  5        -0.076       0.000      0.015
 C3   C4   H2   C5 #9         37 37  5 37         0.075       0.000      0.015
 C5   C4   H2   C3 #7         37 37  5 37        -0.075       0.000      0.015
 C4   C5   C6   H3 #17        37 37 37  5        -0.070       0.000      0.015
 C4   C5   H3   C6 #10        37 37  5 37         0.069       0.000      0.015
 C6   C5   H3   C4 #8         37 37  5 37        -0.069       0.000      0.015
 C5   C6   C7   H4 #18        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #11        37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #9         37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   C8 #12        37 37 37  3         0.634       0.000      0.027
 C2   C7   C8   C6 #10        37 37  3 37        -0.566       0.000      0.027
 C6   C7   C8   C2 #6         37 37  3 37         0.703       0.000      0.027
 N1   C8   O2   C7 #11        10  3  7 37        -2.220       0.013      0.116
 N1   C8   C7   O2 #4         10  3 37  7         1.769       0.008      0.116
 O2   C8   C7   N1 #2          7  3 37 10        -2.073       0.011      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0494


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N2   N1 #2      C1 #5      O1        8  10   3   7     0      -1.936     0.007   0.000   6.000   0.000
 N2   N1 #2      C1 #5      C2        8  10   3  37     2    -179.638     0.000   0.000   6.000   0.000
 N2   N1 #2      C8 #12     O2        8  10   3   7     0       1.941     0.007   0.000   6.000   0.000
 N2   N1 #2      C8 #12     C7        8  10   3  37     2     179.637     0.000   0.000   6.000   0.000
 N1   C1 #5      C2 #6      C3       10   3  37  37     1    -178.774     0.001   0.000   2.500   0.000
 N1   C1 #5      C2 #6      C7       10   3  37  37     1       1.972     0.003   0.000   2.500   0.000
 N1   C8 #12     C7 #11     C2       10   3  37  37     1      -1.968     0.003   0.000   2.500   0.000
 N1   C8 #12     C7 #11     C6       10   3  37  37     1     178.771     0.001   0.000   2.500   0.000
 O1   C1 #5      N1 #2      C8        7   3  10   3     0     174.310    -0.007   0.776  -0.585  -0.145
 O1   C1 #5      C2 #6      C3        7   3  37  37     1       3.372     0.008   0.000   2.256   0.000
 O1   C1 #5      C2 #6      C7        7   3  37  37     1    -175.883     0.012   0.000   2.256   0.000
 O2   C8 #12     N1 #2      C1        7   3  10   3     0    -174.305    -0.007   0.776  -0.585  -0.145
 O2   C8 #12     C7 #11     C2        7   3  37  37     1     175.881     0.012   0.000   2.256   0.000
 O2   C8 #12     C7 #11     C6        7   3  37  37     1      -3.379     0.008   0.000   2.256   0.000
 C1   N1 #2      N2 #1      H5        3  10   8  23     0     145.333     0.000   0.000   0.000   0.000
 C1   N1 #2      N2 #1      H6        3  10   8  23     0      30.518     0.000   0.000   0.000   0.000
 C1   N1 #2      C8 #12     C7        3  10   3  37     2       3.391     0.021   0.000   6.000   0.000
 C1   C2 #6      C3 #7      C4        3  37  37  37     0    -179.357     0.001   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H1        3  37  37   5     0       0.630     0.001   0.000   7.000   0.000
 C1   C2 #6      C7 #11     C6        3  37  37  37     0     179.331     0.001   0.000   7.000   0.000
 C1   C2 #6      C7 #11     C8        3  37  37   3     0      -0.002     0.000   0.000   7.000   0.000
 C2   C1 #5      N1 #2      C8       37   3  10   3     2      -3.392     0.021   0.000   6.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0       0.190     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H2       37  37  37   5     0    -179.898     0.000   0.000   7.000   0.000
 C2   C7 #11     C6 #10     C5       37  37  37  37     0       0.185     0.000   0.000   7.000   0.000
 C2   C7 #11     C6 #10     H4       37  37  37   5     0    -179.796     0.000   0.000   7.000   0.000
 C3   C2 #6      C7 #11     C6       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C3   C2 #6      C7 #11     C8       37  37  37   3     0    -179.330     0.001   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.004     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H3       37  37  37   5     0     179.916     0.000   0.000   7.000   0.000
 C4   C3 #7      C2 #6      C7       37  37  37  37     0      -0.191     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0      -0.183     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H4       37  37  37   5     0     179.798     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H1       37  37  37   5     0    -179.797     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37   3     0     179.357     0.001   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H2       37  37  37   5     0    -179.917     0.000   0.000   7.000   0.000
 C7   C2 #6      C3 #7      H1       37  37  37   5     0     179.796     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      H3       37  37  37   5     0     179.897     0.000   0.000   7.000   0.000
 C8   N1 #2      N2 #1      H5        3  10   8  23     0     -30.521     0.000   0.000   0.000   0.000
 C8   N1 #2      N2 #1      H6        3  10   8  23     0    -145.337     0.000   0.000   0.000   0.000
 C8   C7 #11     C6 #10     H4        3  37  37   5     0      -0.624     0.001   0.000   7.000   0.000
 H1   C3 #7      C4 #8      H2        5  37  37   5     0       0.115     0.000   0.000   7.000   0.000
 H2   C4 #8      C5 #9      H3        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H3   C5 #9      C6 #10     H4        5  37  37   5     0      -0.122     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0954


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    60.230    15.042    30.677   -15.635    45.188     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      N2 #1       2.938    0.698    1.415   -0.717   34.633  3.805  0.067 
 O2 #4      N2 #1       2.938    0.698    1.415   -0.717   34.633  3.805  0.067 
 C1 #5      O2 #4       3.476   -0.040    0.186   -0.225  -21.896  3.776  0.066 
 C2 #6      N2 #1       3.620    0.019    0.338   -0.319   -4.264  4.115  0.069 
 C2 #6      O2 #4       3.473    0.004    0.270   -0.266   -3.473  3.916  0.061 
 C3 #7      N1 #2       3.617   -0.004    0.282   -0.286    1.131  4.055  0.068 
 C3 #7      O1 #3       3.047    0.566    1.186   -0.620    6.876  3.916  0.061 
 C4 #8      N1 #2       4.579   -0.047    0.014   -0.061    1.194  4.055  0.068 
 C4 #8      O1 #3       4.417   -0.043    0.013   -0.055    6.357  3.916  0.061 
 C4 #8      C1 #5       3.791   -0.045    0.177   -0.222   -5.289  4.095  0.067 
 C5 #9      N1 #2       4.579   -0.047    0.014   -0.061    1.194  4.055  0.068 
 C5 #9      O2 #4       4.417   -0.043    0.013   -0.055    6.357  3.916  0.061 
 C5 #9      C1 #5       4.196   -0.065    0.049   -0.114   -6.379  4.095  0.067 
 C5 #9      C2 #6       2.754    4.554    6.585   -2.031   -1.148  4.193  0.068 
 C6 #10     N1 #2       3.617   -0.004    0.282   -0.286    1.131  4.055  0.068 
 C6 #10     O2 #4       3.047    0.566    1.186   -0.620    6.876  3.916  0.061 
 C6 #10     C1 #5       3.632    0.004    0.297   -0.293   -5.518  4.095  0.067 
 C6 #10     C3 #7       2.848    3.284    4.927   -1.643    1.934  4.193  0.068 
 C7 #11     N2 #1       3.620    0.019    0.338   -0.319   -4.264  4.115  0.069 
 C7 #11     O1 #3       3.473    0.004    0.270   -0.266   -3.473  3.916  0.061 
 C7 #11     C4 #8       2.754    4.553    6.584   -2.031   -1.148  4.193  0.068 
 C8 #12     O1 #3       3.476   -0.040    0.186   -0.225  -21.896  3.776  0.066 
 C8 #12     C3 #7       3.632    0.004    0.297   -0.293   -5.518  4.095  0.067 
 C8 #12     C4 #8       4.196   -0.065    0.049   -0.114   -6.379  4.095  0.067 
 C8 #12     C5 #9       3.791   -0.045    0.177   -0.222   -5.289  4.095  0.067 
 H5 #13     C1 #5       3.194   -0.032    0.049   -0.081   15.028  3.299  0.033 
 H5 #13     C8 #12      2.537    0.362    0.721   -0.359   18.848  3.299  0.033 
 H6 #14     C1 #5       2.537    0.362    0.721   -0.359   18.848  3.299  0.033 
 H6 #14     C8 #12      3.194   -0.032    0.049   -0.081   15.028  3.299  0.033 
 H1 #15     O1 #3       2.909    0.003    0.161   -0.158   -9.597  3.280  0.036 
 H1 #15     C1 #5       2.893    0.177    0.418   -0.241    6.903  3.633  0.027 
 H1 #15     C5 #9       3.436   -0.009    0.084   -0.094   -1.607  3.793  0.025 
 H1 #15     C6 #10      3.933   -0.023    0.015   -0.039   -1.876  3.793  0.025 
 H1 #15     C7 #11      3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H2 #16     C2 #6       3.366    0.001    0.108   -0.107    0.943  3.793  0.025 
 H2 #16     C6 #10      3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2 #16     C7 #11      3.843   -0.024    0.021   -0.045    1.103  3.793  0.025 
 H2 #16     H1 #15      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 H3 #17     C2 #6       3.843   -0.024    0.021   -0.045    1.103  3.793  0.025 
 H3 #17     C3 #7       3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H3 #17     C7 #11      3.366    0.001    0.108   -0.107    0.943  3.793  0.025 
 H3 #17     H2 #16      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #18     O2 #4       2.909    0.003    0.161   -0.158   -9.597  3.280  0.036 
 H4 #18     C2 #6       3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H4 #18     C3 #7       3.934   -0.023    0.015   -0.039   -1.876  3.793  0.025 
 H4 #18     C4 #8       3.436   -0.009    0.084   -0.094   -1.607  3.793  0.025 
 H4 #18     C8 #12      2.893    0.177    0.418   -0.241    6.903  3.633  0.027 
 H4 #18     H3 #17      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COYVIV

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S11 #1       44    C21 #2       63    N31 #3       66    N41 #4       66
 C51 #5       63    C61 #6       37    C71 #7       37    C81 #8       37
 C91 #9       37    C101 #10     37    C111 #11     37    N121 #12     40
 S131 #13     18    O141 #14     32    O151 #15     32    N161 #16     43
 C171 #17      1    H1 #18       28    H2 #19       28    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24       28
 H8 #25        5    H9 #26        5    H10 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S11 #1      STHI   C21 #2      C5A    N31 #3      N5B    N41 #4      N5B 
 C51 #5      C5A    C61 #6      CB     C71 #7      CB     C81 #8      CB  
 C91 #9      CB     C101 #10    CB     C111 #11    CB     N121 #12    NC=N
 S131 #13    SO2N   O141 #14    O2S    O151 #15    O2S    N161 #16    NSO2
 C171 #17    CR     H1 #18      HNCN   H2 #19      HNCN   H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HNSO
 H8 #25      HC     H9 #26      HC     H10 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S11 #1    -0.080    C21 #2     0.462    N31 #3    -0.338    N41 #4    -0.338
 C51 #5     0.325    C61 #6     0.053    C71 #7    -0.150    C81 #8    -0.150
 C91 #9    -0.150    C101 #10  -0.150    C111 #11  -0.009    N121 #12  -0.884
 S131 #13   1.447    O141 #14  -0.650    O151 #15  -0.650    N161 #16  -0.914
 C171 #17   0.356    H1 #18     0.400    H2 #19     0.400    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.420
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S11 #1     0.000    C21 #2     0.000    N31 #3     0.000    N41 #4     0.000
 C51 #5     0.000    C61 #6     0.000    C71 #7     0.000    C81 #8     0.000
 C91 #9     0.000    C101 #10   0.000    C111 #11   0.000    N121 #12   0.000
 S131 #13   0.000    O141 #14   0.000    O151 #15   0.000    N161 #16   0.000
 C171 #17   0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -76.17420
 
 Bond Stretching          2.27912
 Angle Bending            7.25327
 Out-of-Plane Bending    -0.66988
 Stretch-Bend             0.23182
 Bond Torsion
     Rotatable Bonds     -0.22752
     Ring Bonds           0.18462
     Total Torsion       -0.04290
 Nonbonded
     vdW Repulsion       49.10412
     vdW Attraction     -29.74912
     Net vdW             19.35500
 Electrostatic         -104.58063
 
     RMS gradient =  2.86E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S11 #1     C21 #2        44   63     0      1.719    1.717    0.002     0.001     3.589
 S11 #1     C51 #5        44   63     0      1.716    1.717   -0.001     0.000     3.589
 C21 #2     N31 #3        63   66     0      1.315    1.313    0.002     0.002     8.326
 C21 #2     N121 #12      63   40     0      1.348    1.348    0.000     0.000     6.733
 N31 #3     N41 #4        66   66     0      1.378    1.368    0.010     0.028     3.874
 N41 #4     C51 #5        66   63     0      1.318    1.313    0.005     0.012     8.326
 C51 #5     C61 #6        63   37     1      1.461    1.436    0.025     0.215     5.178
 C61 #6     C71 #7        37   37     0      1.407    1.374    0.033     0.404     5.573
 C61 #6     C111 #11      37   37     0      1.406    1.374    0.032     0.392     5.573
 C71 #7     C81 #8        37   37     0      1.397    1.374    0.023     0.208     5.573
 C71 #7     H3 #20        37    5     0      1.089    1.084    0.005     0.011     5.306
 C81 #8     C91 #9        37   37     0      1.392    1.374    0.018     0.127     5.573
 C81 #8     H4 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C91 #9     C101 #10      37   37     0      1.394    1.374    0.020     0.154     5.573
 C91 #9     H5 #22        37    5     0      1.088    1.084    0.004     0.006     5.306
 C101 #10   C111 #11      37   37     0      1.404    1.374    0.030     0.335     5.573
 C101 #10   H6 #23        37    5     0      1.089    1.084    0.005     0.009     5.306
 C111 #11   S131 #13      37   18     0      1.783    1.770    0.013     0.040     3.281
 N121 #12   H1 #18        40   28     0      1.014    1.018   -0.004     0.008     6.576
 N121 #12   H2 #19        40   28     0      1.015    1.018   -0.003     0.004     6.576
 S131 #13   O141 #14      18   32     0      1.446    1.450   -0.004     0.014    10.748
 S131 #13   O151 #15      18   32     0      1.448    1.450   -0.002     0.004    10.748
 S131 #13   N161 #16      18   43     0      1.679    1.710   -0.031     0.245     3.301
 N161 #16   C171 #17      43    1     0      1.458    1.472   -0.014     0.055     3.971
 N161 #16   H7 #24        43   28     0      1.028    1.028    0.000     0.000     6.265
 C171 #17   H8 #25         1    5     0      1.093    1.093    0.000     0.000     4.766
 C171 #17   H9 #26         1    5     0      1.093    1.093    0.000     0.000     4.766
 C171 #17   H10 #27        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.2791


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C21  S11 #1     C51   63   44   63    0      87.497     88.495     -0.998      0.043      1.962
 S11  C21 #2     N31   44   63   66    0     113.863    114.516     -0.653      0.008      0.854
 S11  C21 #2     N121  44   63   40    0     121.552    125.881     -4.329      0.399      0.943
 N31  C21 #2     N121  66   63   40    0     124.583    130.926     -6.343      0.866      0.940
 C21  N31 #3     N41   63   66   66    0     112.501    106.735      5.766      0.984      1.406
 N31  N41 #4     C51   66   66   63    0     112.018    106.735      5.283      0.828      1.406
 S11  C51 #5     N41   44   63   66    0     114.103    114.516     -0.413      0.003      0.854
 S11  C51 #5     C61   44   63   37    1     121.346    121.637     -0.291      0.002      0.915
 N41  C51 #5     C61   66   63   37    1     124.536    128.130     -3.594      0.253      0.871
 C51  C61 #6     C71   63   37   37    1     119.128    120.190     -1.062      0.022      0.894
 C51  C61 #6     C111  63   37   37    1     122.549    120.190      2.359      0.107      0.894
 C71  C61 #6     C111  37   37   37    0     118.263    119.977     -1.714      0.044      0.669
 C61  C71 #7     C81   37   37   37    0     120.958    119.977      0.981      0.014      0.669
 C61  C71 #7     H3    37   37    5    0     120.426    120.571     -0.145      0.000      0.563
 C81  C71 #7     H3    37   37    5    0     118.611    120.571     -1.960      0.048      0.563
 C71  C81 #8     C91   37   37   37    0     120.111    119.977      0.134      0.000      0.669
 C71  C81 #8     H4    37   37    5    0     119.945    120.571     -0.626      0.005      0.563
 C91  C81 #8     H4    37   37    5    0     119.944    120.571     -0.627      0.005      0.563
 C81  C91 #9     C101  37   37   37    0     119.937    119.977     -0.040      0.000      0.669
 C81  C91 #9     H5    37   37    5    0     120.073    120.571     -0.498      0.003      0.563
 C101 C91 #9     H5    37   37    5    0     119.989    120.571     -0.582      0.004      0.563
 C91  C101 #10   C111  37   37   37    0     120.056    119.977      0.079      0.000      0.669
 C91  C101 #10   H6    37   37    5    0     119.090    120.571     -1.481      0.027      0.563
 C111 C101 #10   H6    37   37    5    0     120.851    120.571      0.280      0.001      0.563
 C61  C111 #11   C101  37   37   37    0     120.671    119.977      0.694      0.007      0.669
 C61  C111 #11   S131  37   37   18    0     121.088    113.991      7.097      1.080      1.029
 C101 C111 #11   S131  37   37   18    0     118.161    113.991      4.170      0.381      1.029
 C21  N121 #12   H1    63   40   28    0     116.606    116.188      0.418      0.003      0.670
 C21  N121 #12   H2    63   40   28    0     114.714    116.188     -1.474      0.032      0.670
 H1   N121 #12   H2    28   40   28    0     112.794    109.160      3.634      0.158      0.560
 C111 S131 #13   O141  37   18   32    0     107.380    105.280      2.100      0.143      1.497
 C111 S131 #13   O151  37   18   32    0     107.715    105.280      2.435      0.191      1.497
 C111 S131 #13   N161  37   18   43    0     103.757     99.200      4.557      0.624      1.416
 O141 S131 #13   O151  32   18   32    0     120.982    120.924      0.058      0.000      1.569
 O141 S131 #13   N161  32   18   43    0     108.194    108.548     -0.354      0.004      1.569
 O151 S131 #13   N161  32   18   43    0     107.520    108.548     -1.028      0.037      1.569
 S131 N161 #16   C171  18   43    1    0     118.909    115.011      3.898      0.362      1.116
 S131 N161 #16   H7    18   43   28    0     112.214    116.881     -4.667      0.310      0.628
 C171 N161 #16   H7     1   43   28    0     116.207    113.739      2.468      0.085      0.646
 N161 C171 #17   H8    43    1    5    0     111.657    109.083      2.574      0.099      0.692
 N161 C171 #17   H9    43    1    5    0     110.595    109.083      1.512      0.034      0.692
 N161 C171 #17   H10   43    1    5    0     108.774    109.083     -0.309      0.001      0.692
 H8   C171 #17   H9     5    1    5    0     109.969    108.836      1.133      0.014      0.516
 H8   C171 #17   H10    5    1    5    0     107.805    108.836     -1.031      0.012      0.516
 H9   C171 #17   H10    5    1    5    0     107.918    108.836     -0.918      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.2533


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C21  S11 #1     C51   63   44   63    0      87.497     -0.998      0.002     -0.002      0.591
 C51  S11 #1     C21   63   44   63    0      87.497     -0.998     -0.001      0.001      0.591
 S11  C21 #2     N31   44   63   66    0     113.863     -0.653      0.002     -0.001      0.542
 N31  C21 #2     S11   66   63   44    0     113.863     -0.653      0.002     -0.001      0.365
 S11  C21 #2     N121  44   63   40    0     121.552     -4.329      0.002     -0.009      0.500
 N121 C21 #2     S11   40   63   44    0     121.552     -4.329      0.000      0.001      0.300
 N31  C21 #2     N121  66   63   40    0     124.583     -6.343      0.002     -0.009      0.300
 N121 C21 #2     N31   40   63   66    0     124.583     -6.343      0.000      0.002      0.300
 C21  N31 #3     N41   63   66   66    0     112.501      5.766      0.002      0.006      0.234
 N41  N31 #3     C21   66   66   63    0     112.501      5.766      0.010      0.011      0.077
 N31  N41 #4     C51   66   66   63    0     112.018      5.283      0.010      0.010      0.077
 C51  N41 #4     N31   63   66   66    0     112.018      5.283      0.005      0.014      0.234
 S11  C51 #5     N41   44   63   66    0     114.103     -0.413     -0.001      0.000      0.542
 N41  C51 #5     S11   66   63   44    0     114.103     -0.413      0.005     -0.002      0.365
 S11  C51 #5     C61   44   63   37    1     121.346     -0.291     -0.001      0.000      0.500
 C61  C51 #5     S11   37   63   44    1     121.346     -0.291      0.025     -0.005      0.300
 N41  C51 #5     C61   66   63   37    1     124.536     -3.594      0.005     -0.012      0.300
 C61  C51 #5     N41   37   63   66    1     124.536     -3.594      0.025     -0.067      0.300
 C51  C61 #6     C71   63   37   37    2     119.128     -1.062      0.025     -0.020      0.300
 C71  C61 #6     C51   37   37   63    2     119.128     -1.062      0.033     -0.026      0.300
 C51  C61 #6     C111  63   37   37    2     122.549      2.359      0.025      0.044      0.300
 C111 C61 #6     C51   37   37   63    2     122.549      2.359      0.032      0.057      0.300
 C71  C61 #6     C111  37   37   37    0     118.263     -1.714      0.033      0.058     -0.411
 C111 C61 #6     C71   37   37   37    0     118.263     -1.714      0.032      0.057     -0.411
 C61  C71 #7     C81   37   37   37    0     120.958      0.981      0.033     -0.033     -0.411
 C81  C71 #7     C61   37   37   37    0     120.958      0.981      0.023     -0.024     -0.411
 C61  C71 #7     H3    37   37    5    0     120.426     -0.145      0.033     -0.003      0.250
 H3   C71 #7     C61    5   37   37    0     120.426     -0.145      0.005     -0.001      0.279
 C81  C71 #7     H3    37   37    5    0     118.611     -1.960      0.023     -0.029      0.250
 H3   C71 #7     C81    5   37   37    0     118.611     -1.960      0.005     -0.007      0.279
 C71  C81 #8     C91   37   37   37    0     120.111      0.134      0.023     -0.003     -0.411
 C91  C81 #8     C71   37   37   37    0     120.111      0.134      0.018     -0.003     -0.411
 C71  C81 #8     H4    37   37    5    0     119.945     -0.626      0.023     -0.009      0.250
 H4   C81 #8     C71    5   37   37    0     119.945     -0.626      0.004     -0.002      0.279
 C91  C81 #8     H4    37   37    5    0     119.944     -0.627      0.018     -0.007      0.250
 H4   C81 #8     C91    5   37   37    0     119.944     -0.627      0.004     -0.002      0.279
 C81  C91 #9     C101  37   37   37    0     119.937     -0.040      0.018      0.001     -0.411
 C101 C91 #9     C81   37   37   37    0     119.937     -0.040      0.020      0.001     -0.411
 C81  C91 #9     H5    37   37    5    0     120.073     -0.498      0.018     -0.006      0.250
 H5   C91 #9     C81    5   37   37    0     120.073     -0.498      0.004     -0.001      0.279
 C101 C91 #9     H5    37   37    5    0     119.989     -0.582      0.020     -0.007      0.250
 H5   C91 #9     C101   5   37   37    0     119.989     -0.582      0.004     -0.002      0.279
 C91  C101 #10   C111  37   37   37    0     120.056      0.079      0.020     -0.002     -0.411
 C111 C101 #10   C91   37   37   37    0     120.056      0.079      0.030     -0.002     -0.411
 C91  C101 #10   H6    37   37    5    0     119.090     -1.481      0.020     -0.019      0.250
 H6   C101 #10   C91    5   37   37    0     119.090     -1.481      0.005     -0.005      0.279
 C111 C101 #10   H6    37   37    5    0     120.851      0.280      0.030      0.005      0.250
 H6   C101 #10   C111   5   37   37    0     120.851      0.280      0.005      0.001      0.279
 C61  C111 #11   C101  37   37   37    0     120.671      0.694      0.032     -0.023     -0.411
 C101 C111 #11   C61   37   37   37    0     120.671      0.694      0.030     -0.021     -0.411
 C61  C111 #11   S131  37   37   18    0     121.088      7.097      0.032      0.173      0.300
 S131 C111 #11   C61   18   37   37    0     121.088      7.097      0.013      0.118      0.500
 C101 C111 #11   S131  37   37   18    0     118.161      4.170      0.030      0.094      0.300
 S131 C111 #11   C101  18   37   37    0     118.161      4.170      0.013      0.069      0.500
 C21  N121 #12   H1    63   40   28    0     116.606      0.418      0.000      0.000      0.300
 H1   N121 #12   C21   28   40   63    0     116.606      0.418     -0.004      0.000      0.100
 C21  N121 #12   H2    63   40   28    0     114.714     -1.474      0.000      0.000      0.300
 H2   N121 #12   C21   28   40   63    0     114.714     -1.474     -0.003      0.001      0.100
 H1   N121 #12   H2    28   40   28    0     112.794      3.634     -0.004     -0.004      0.094
 H2   N121 #12   H1    28   40   28    0     112.794      3.634     -0.003     -0.002      0.094
 C111 S131 #13   O141  37   18   32    0     107.380      2.100      0.013      0.021      0.300
 O141 S131 #13   C111  32   18   37    0     107.380      2.100     -0.004     -0.007      0.300
 C111 S131 #13   O151  37   18   32    0     107.715      2.435      0.013      0.024      0.300
 O151 S131 #13   C111  32   18   37    0     107.715      2.435     -0.002     -0.004      0.300
 C111 S131 #13   N161  37   18   43    0     103.757      4.557      0.013      0.046      0.300
 N161 S131 #13   C111  43   18   37    0     103.757      4.557     -0.031     -0.107      0.300
 O141 S131 #13   O151  32   18   32    0     120.982      0.058     -0.004      0.000      0.404
 O151 S131 #13   O141  32   18   32    0     120.982      0.058     -0.002      0.000      0.404
 O141 S131 #13   N161  32   18   43    0     108.194     -0.354     -0.004      0.001      0.384
 N161 S131 #13   O141  43   18   32    0     108.194     -0.354     -0.031      0.008      0.281
 O151 S131 #13   N161  32   18   43    0     107.520     -1.028     -0.002      0.002      0.384
 N161 S131 #13   O151  43   18   32    0     107.520     -1.028     -0.031      0.023      0.281
 S131 N161 #16   C171  18   43    1    0     118.909      3.898     -0.031     -0.152      0.500
 C171 N161 #16   S131   1   43   18    0     118.909      3.898     -0.014     -0.040      0.300
 S131 N161 #16   H7    18   43   28    0     112.214     -4.667     -0.031      0.128      0.350
 H7   N161 #16   S131  28   43   18    0     112.214     -4.667      0.000      0.000      0.050
 C171 N161 #16   H7     1   43   28    0     116.207      2.468     -0.014     -0.025      0.300
 H7   N161 #16   C171  28   43    1    0     116.207      2.468      0.000      0.000      0.100
 N161 C171 #17   H8    43    1    5    0     111.657      2.574     -0.014     -0.026      0.300
 H8   C171 #17   N161   5    1   43    0     111.657      2.574      0.000      0.000      0.100
 N161 C171 #17   H9    43    1    5    0     110.595      1.512     -0.014     -0.016      0.300
 H9   C171 #17   N161   5    1   43    0     110.595      1.512      0.000      0.000      0.100
 N161 C171 #17   H10   43    1    5    0     108.774     -0.309     -0.014      0.003      0.300
 H10  C171 #17   N161   5    1   43    0     108.774     -0.309      0.001      0.000      0.100
 H8   C171 #17   H9     5    1    5    0     109.969      1.133      0.000      0.000      0.115
 H9   C171 #17   H8     5    1    5    0     109.969      1.133      0.000      0.000      0.115
 H8   C171 #17   H10    5    1    5    0     107.805     -1.031      0.000      0.000      0.115
 H10  C171 #17   H8     5    1    5    0     107.805     -1.031      0.001      0.000      0.115
 H9   C171 #17   H10    5    1    5    0     107.918     -0.918      0.000      0.000      0.115
 H10  C171 #17   H9     5    1    5    0     107.918     -0.918      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2318


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S11  C21  N31  N121 #12      44 63 66 40        -0.420       0.000      0.050
 S11  C21  N121 N31 #3        44 63 40 66         0.451       0.000      0.050
 N31  C21  N121 S11 #1        66 63 40 44        -0.467       0.000      0.050
 S11  C51  N41  C61 #6        44 63 66 37         1.123       0.001      0.050
 S11  C51  C61  N41 #4        44 63 37 66        -1.200       0.002      0.050
 N41  C51  C61  S11 #1        66 63 37 44         1.244       0.002      0.050
 C51  C61  C71  C111 #11      63 37 37 37         2.426       0.005      0.035
 C51  C61  C111 C71 #7        63 37 37 37        -2.515       0.005      0.035
 C71  C61  C111 C51 #5        37 37 37 63         2.406       0.004      0.035
 C61  C71  C81  H3 #20        37 37 37  5        -0.683       0.000      0.015
 C61  C71  H3   C81 #8        37 37  5 37         0.679       0.000      0.015
 C81  C71  H3   C61 #6        37 37  5 37        -0.667       0.000      0.015
 C71  C81  C91  H4 #21        37 37 37  5        -0.131       0.000      0.015
 C71  C81  H4   C91 #9        37 37  5 37         0.131       0.000      0.015
 C91  C81  H4   C71 #7        37 37  5 37        -0.131       0.000      0.015
 C81  C91  C101 H5 #22        37 37 37  5         0.282       0.000      0.015
 C81  C91  H5   C101 #10      37 37  5 37        -0.282       0.000      0.015
 C101 C91  H5   C81 #8        37 37  5 37         0.282       0.000      0.015
 C91  C101 C111 H6 #23        37 37 37  5         0.499       0.000      0.015
 C91  C101 H6   C111 #11      37 37  5 37        -0.495       0.000      0.015
 C111 C101 H6   C91 #9        37 37  5 37         0.503       0.000      0.015
 C61  C111 C101 S131 #13      37 37 37 18        -2.830       0.006      0.035
 C61  C111 S131 C101 #10      37 37 18 37         2.842       0.006      0.035
 C101 C111 S131 C61 #6        37 37 18 37        -2.761       0.006      0.035
 C21  N121 H1   H2 #19        63 40 28 28        39.939      -0.245     -0.007
 C21  N121 H2   H1 #18        63 40 28 28       -39.188      -0.236     -0.007
 H1   N121 H2   C21 #2        28 40 28 63        38.508      -0.228     -0.007
 S131 N161 C171 H7 #24        18 43  1 28        36.171       0.000      0.000
 S131 N161 H7   C171 #17      18 43 28  1       -33.923       0.000      0.000
 C171 N161 H7   S131 #13       1 43 28 18        35.159       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6699


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S11  C21 #2     N31 #3     N41      44  63  66  66     0       0.490     0.001   0.000   7.000   0.000
 S11  C21 #2     N121 #12   H1       44  63  40  28     0     -25.643     0.674   0.000   3.600   0.000
 S11  C21 #2     N121 #12   H2       44  63  40  28     0    -160.676     0.394   0.000   3.600   0.000
 S11  C51 #5     N41 #4     N31      44  63  66  66     0      -1.273     0.003   0.000   7.000   0.000
 S11  C51 #5     C61 #6     C71      44  63  37  37     1     -65.993     1.502   0.000   1.800   0.000
 S11  C51 #5     C61 #6     C111     44  63  37  37     1     116.886     1.432   0.000   1.800   0.000
 C21  S11 #1     C51 #5     N41      63  44  63  66     0       1.278     0.003   0.000   7.000   0.000
 C21  S11 #1     C51 #5     C61      63  44  63  37     0    -177.407     0.014   0.000   7.000   0.000
 C21  N31 #3     N41 #4     C51      63  66  66  63     0       0.498     0.001   0.000   7.000   0.000
 N31  C21 #2     S11 #1     C51      66  63  44  63     0      -0.982     0.002   0.000   7.000   0.000
 N31  C21 #2     N121 #12   H1       66  63  40  28     0     153.809     0.701   0.000   3.600   0.000
 N31  C21 #2     N121 #12   H2       66  63  40  28     0      18.776     0.373   0.000   3.600   0.000
 N31  N41 #4     C51 #5     C61      66  66  63  37     0     177.364     0.015   0.000   7.000   0.000
 N41  N31 #3     C21 #2     N121     66  66  63  40     0    -178.999     0.002   0.000   7.000   0.000
 N41  C51 #5     C61 #6     C71      66  63  37  37     1     115.464     1.467   0.000   1.800   0.000
 N41  C51 #5     C61 #6     C111     66  63  37  37     1     -61.657     1.394   0.000   1.800   0.000
 C51  S11 #1     C21 #2     N121     63  44  63  40     0     178.524     0.005   0.000   7.000   0.000
 C51  C61 #6     C71 #7     C81      63  37  37  37     0    -177.760     0.011   0.000   7.000   0.000
 C51  C61 #6     C71 #7     H3       63  37  37   5     0       1.448     0.004   0.000   7.000   0.000
 C51  C61 #6     C111 #11   C101     63  37  37  37     0     177.899     0.009   0.000   7.000   0.000
 C51  C61 #6     C111 #11   S131     63  37  37  18     0      -5.406     0.062   0.000   7.000   0.000
 C61  C71 #7     C81 #8     C91      37  37  37  37     0       0.159     0.000   0.000   7.000   0.000
 C61  C71 #7     C81 #8     H4       37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C61  C111 #11   C101 #10   C91      37  37  37  37     0      -0.641     0.001   0.000   7.000   0.000
 C61  C111 #11   C101 #10   H6       37  37  37   5     0     178.778     0.003   0.000   7.000   0.000
 C61  C111 #11   S131 #13   O141     37  37  18  32     0     -45.791    -0.723  -0.173  -0.965  -0.610
 C61  C111 #11   S131 #13   O151     37  37  18  32     0    -177.567    -0.004  -0.173  -0.965  -0.610
 C61  C111 #11   S131 #13   N161     37  37  18  43     0      68.632    -1.373   0.228  -1.741  -0.371
 C71  C61 #6     C111 #11   C101     37  37  37  37     0       0.754     0.001   0.000   7.000   0.000
 C71  C61 #6     C111 #11   S131     37  37  37  18     0     177.449     0.014   0.000   7.000   0.000
 C71  C81 #8     C91 #9     C101     37  37  37  37     0      -0.030     0.000   0.000   7.000   0.000
 C71  C81 #8     C91 #9     H5       37  37  37   5     0    -179.704     0.000   0.000   7.000   0.000
 C81  C71 #7     C61 #6     C111     37  37  37  37     0      -0.515     0.001   0.000   7.000   0.000
 C81  C91 #9     C101 #10   C111     37  37  37  37     0       0.269     0.000   0.000   7.000   0.000
 C81  C91 #9     C101 #10   H6       37  37  37   5     0    -179.160     0.002   0.000   7.000   0.000
 C91  C81 #8     C71 #7     H3       37  37  37   5     0    -179.063     0.002   0.000   7.000   0.000
 C91  C101 #10   C111 #11   S131     37  37  37  18     0    -177.431     0.014   0.000   7.000   0.000
 C101 C91 #9     C81 #8     H4       37  37  37   5     0    -179.878     0.000   0.000   7.000   0.000
 C101 C111 #11   S131 #13   O141     37  37  18  32     0     130.985    -1.141  -0.173  -0.965  -0.610
 C101 C111 #11   S131 #13   O151     37  37  18  32     0      -0.792    -0.783  -0.173  -0.965  -0.610
 C101 C111 #11   S131 #13   N161     37  37  18  43     0    -114.592    -1.737   0.228  -1.741  -0.371
 C111 C61 #6     C71 #7     H3       37  37  37   5     0     178.693     0.004   0.000   7.000   0.000
 C111 C101 #10   C91 #9     H5       37  37  37   5     0     179.943     0.000   0.000   7.000   0.000
 C111 S131 #13   N161 #16   C171     37  18  43   1     0      61.023    -1.383  -1.139  -0.703   1.088
 C111 S131 #13   N161 #16   H7       37  18  43  28     0     -79.370    -3.270  -2.014  -1.646  -2.068
 S131 C111 #11   C101 #10   H6       18  37  37   5     0       1.988     0.008   0.000   7.000   0.000
 S131 N161 #16   C171 #17   H8       18  43   1   5     0      45.544    -0.164   0.357  -0.918   0.000
 S131 N161 #16   C171 #17   H9       18  43   1   5     0     -77.260    -0.655   0.357  -0.918   0.000
 S131 N161 #16   C171 #17   H10      18  43   1   5     0     164.390    -0.060   0.357  -0.918   0.000
 O141 S131 #13   N161 #16   C171     32  18  43   1     0     174.863     0.041   1.588   1.499   1.410
 O141 S131 #13   N161 #16   H7       32  18  43  28     0      34.470     0.591   0.528   0.342   0.000
 O151 S131 #13   N161 #16   C171     32  18  43   1     0     -52.917     2.275   1.588   1.499   1.410
 O151 S131 #13   N161 #16   H7       32  18  43  28     0     166.690     0.025   0.528   0.342   0.000
 H3   C71 #7     C81 #8     H4        5  37  37   5     0       0.785     0.001   0.000   7.000   0.000
 H4   C81 #8     C91 #9     H5        5  37  37   5     0       0.448     0.000   0.000   7.000   0.000
 H5   C91 #9     C101 #10   H6        5  37  37   5     0       0.515     0.001   0.000   7.000   0.000
 H7   N161 #16   C171 #17   H8       28  43   1   5     0    -175.590     0.006  -0.249   0.382   0.343
 H7   N161 #16   C171 #17   H9       28  43   1   5     0      61.606     0.113  -0.249   0.382   0.343
 H7   N161 #16   C171 #17   H10      28  43   1   5     0     -56.744     0.077  -0.249   0.382   0.343

   TOTAL TORSION STRAIN ENERGY =    -0.0429


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -85.453    19.355    49.104   -29.749  -104.581    -0.228

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C61 #6     C21 #2      3.814   -0.030    0.222   -0.251    1.579  4.193  0.068 
 C61 #6     N31 #3      3.638   -0.038    0.179   -0.217   -1.210  3.955  0.063 
 C71 #7     S11 #1      3.380    1.008    2.256   -1.248    0.871  4.286  0.134 
 C71 #7     C21 #2      4.623   -0.052    0.019   -0.072   -4.926  4.193  0.068 
 C71 #7     N41 #4      3.493    0.011    0.294   -0.283    3.565  3.955  0.063 
 C81 #8     S11 #1      4.695   -0.106    0.041   -0.147    0.840  4.286  0.134 
 C81 #8     C51 #5      3.764   -0.014    0.261   -0.274   -3.185  4.193  0.068 
 C91 #9     C51 #5      4.279   -0.066    0.052   -0.119   -3.741  4.193  0.068 
 C91 #9     C61 #6      2.819    3.635    5.387   -1.752   -0.690  4.193  0.068 
 C101 #10   S11 #1      5.044   -0.076    0.016   -0.092    0.782  4.286  0.134 
 C101 #10   N41 #4      4.504   -0.042    0.012   -0.054    3.698  3.955  0.063 
 C101 #10   C51 #5      3.795   -0.024    0.236   -0.260   -3.159  4.193  0.068 
 C101 #10   C71 #7      2.789    4.044    5.921   -1.877    1.974  4.193  0.068 
 C111 #11   S11 #1      3.847   -0.027    0.514   -0.541    0.046  4.286  0.134 
 C111 #11   C21 #2      4.757   -0.046    0.013   -0.059   -0.287  4.193  0.068 
 C111 #11   N31 #3      4.425   -0.046    0.015   -0.060    0.226  3.955  0.063 
 C111 #11   N41 #4      3.186    0.332    0.845   -0.513    0.234  3.955  0.063 
 C111 #11   C81 #8      2.792    4.001    5.866   -1.865    0.118  4.193  0.068 
 N121 #12   N41 #4      3.532   -0.056    0.158   -0.214   20.782  3.767  0.070 
 N121 #12   C51 #5      3.703   -0.034    0.212   -0.245  -19.071  4.055  0.068 
 S131 #13   S11 #1      4.313   -0.251    0.185   -0.435   -8.810  4.203  0.258 
 S131 #13   C21 #2      4.778   -0.080    0.018   -0.098   45.993  4.100  0.133 
 S131 #13   N31 #3      4.313   -0.093    0.028   -0.121  -37.236  3.830  0.132 
 S131 #13   N41 #4      3.328    0.088    0.748   -0.660  -48.087  3.830  0.132 
 S131 #13   C51 #5      3.130    1.639    3.174   -1.535   36.847  4.100  0.133 
 S131 #13   C71 #7      4.075   -0.133    0.144   -0.278  -13.104  4.100  0.133 
 S131 #13   C81 #8      4.573   -0.098    0.032   -0.130  -15.589  4.100  0.133 
 S131 #13   C91 #9      4.047   -0.133    0.157   -0.290  -13.193  4.100  0.133 
 O141 #14   S11 #1      3.614    0.008    0.533   -0.525    4.713  4.075  0.120 
 O141 #14   C21 #2      4.043   -0.063    0.049   -0.111  -24.368  3.955  0.064 
 O141 #14   N31 #3      3.890   -0.063    0.029   -0.092   18.521  3.620  0.074 
 O141 #14   N41 #4      3.295   -0.033    0.240   -0.274   21.814  3.620  0.074 
 O141 #14   C51 #5      2.983    0.933    1.733   -0.800  -23.140  3.955  0.064 
 O141 #14   C61 #6      3.113    0.502    1.111   -0.609   -2.713  3.955  0.064 
 O141 #14   C71 #7      4.448   -0.046    0.014   -0.060    7.198  3.955  0.064 
 O141 #14   C101 #10    3.736   -0.054    0.132   -0.187    6.414  3.955  0.064 
 O151 #15   C51 #5      4.524   -0.042    0.011   -0.053  -15.342  3.955  0.064 
 O151 #15   C61 #6      3.921   -0.064    0.072   -0.136   -2.161  3.955  0.064 
 O151 #15   C91 #9      4.280   -0.054    0.023   -0.077    7.477  3.955  0.064 
 O151 #15   C101 #10    2.890    1.394    2.373   -0.980    8.260  3.955  0.064 
 N161 #16   S11 #1      4.703   -0.090    0.026   -0.117    5.107  4.162  0.130 
 N161 #16   C21 #2      4.630   -0.045    0.012   -0.057  -29.960  4.055  0.068 
 N161 #16   N31 #3      3.747   -0.070    0.075   -0.146   27.019  3.767  0.070 
 N161 #16   N41 #4      2.805    1.201    2.149   -0.948   35.929  3.767  0.070 
 N161 #16   C51 #5      3.281    0.329    0.866   -0.537  -29.609  4.055  0.068 
 N161 #16   C61 #6      3.337    0.236    0.717   -0.481   -3.560  4.055  0.068 
 N161 #16   C71 #7      4.623   -0.045    0.012   -0.057    9.740  4.055  0.068 
 N161 #16   C101 #10    3.737   -0.042    0.189   -0.231    9.014  4.055  0.068 
 C171 #17   N41 #4      3.594   -0.058    0.134   -0.192  -10.959  3.795  0.067 
 C171 #17   C51 #5      4.132   -0.066    0.056   -0.122    9.183  4.075  0.067 
 C171 #17   C61 #6      3.903   -0.061    0.115   -0.176    1.584  4.075  0.067 
 C171 #17   C101 #10    3.832   -0.054    0.145   -0.199   -4.564  4.075  0.067 
 C171 #17   C111 #11    3.221    0.485    1.097   -0.612   -0.244  4.075  0.067 
 C171 #17   O141 #14    3.879   -0.068    0.052   -0.120  -14.655  3.795  0.069 
 C171 #17   O151 #15    3.060    0.358    0.917   -0.559  -18.518  3.795  0.069 
 H1 #18     S11 #1      2.805   -0.030    0.028   -0.058   -2.791  2.793  0.030 
 H2 #19     N31 #3      2.544   -0.018    0.014   -0.032  -12.982  2.494  0.018 
 H3 #20     S11 #1      3.222    0.167    0.490   -0.323   -1.218  3.929  0.044 
 H3 #20     N41 #4      3.664   -0.027    0.011   -0.039   -4.534  3.368  0.034 
 H3 #20     C51 #5      2.691    0.750    1.202   -0.452    4.431  3.793  0.025 
 H3 #20     C91 #9      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #20     C101 #10    3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H3 #20     C111 #11    3.410   -0.006    0.092   -0.098   -0.097  3.793  0.025 
 H4 #21     C61 #6      3.423   -0.007    0.088   -0.096    0.570  3.793  0.025 
 H4 #21     C101 #10    3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #21     C111 #11    3.880   -0.024    0.018   -0.042   -0.114  3.793  0.025 
 H4 #21     H3 #20      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H5 #22     C61 #6      3.907   -0.024    0.017   -0.040    0.667  3.793  0.025 
 H5 #22     C71 #7      3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #22     C111 #11    3.410   -0.006    0.093   -0.098   -0.097  3.793  0.025 
 H5 #22     H4 #21      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #23     C61 #6      3.432   -0.009    0.086   -0.094    0.569  3.793  0.025 
 H6 #23     C71 #7      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H6 #23     C81 #8      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H6 #23     S131 #13    2.876    0.403    0.906   -0.503   18.477  3.643  0.054 
 H6 #23     O151 #15    2.457    0.759    1.288   -0.529  -12.913  3.368  0.034 
 H6 #23     H5 #22      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H7 #24     N41 #4      1.998    0.105    0.257   -0.153  -23.020  2.494  0.018 
 H7 #24     C51 #5      2.772    0.134    0.371   -0.237   16.065  3.403  0.031 
 H7 #24     C61 #6      3.262   -0.029    0.054   -0.083    2.232  3.403  0.031 
 H7 #24     C111 #11    3.083   -0.012    0.108   -0.119   -0.300  3.403  0.031 
 H8 #25     C101 #10    3.724   -0.024    0.031   -0.055    0.000  3.793  0.025 
 H8 #25     C111 #11    3.460   -0.012    0.078   -0.089    0.000  3.793  0.025 
 H8 #25     S131 #13    2.872    0.412    0.919   -0.507    0.000  3.643  0.054 
 H8 #25     O151 #15    2.677    0.229    0.535   -0.306    0.000  3.368  0.034 
 H9 #26     N41 #4      3.357   -0.034    0.035   -0.069    0.000  3.368  0.034 
 H9 #26     C51 #5      3.802   -0.025    0.024   -0.048    0.000  3.793  0.025 
 H9 #26     C61 #6      3.430   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H9 #26     C101 #10    3.498   -0.015    0.068   -0.083    0.000  3.793  0.025 
 H9 #26     C111 #11    2.978    0.199    0.435   -0.236    0.000  3.793  0.025 
 H9 #26     S131 #13    3.097    0.085    0.397   -0.312    0.000  3.643  0.054 
 H9 #26     O151 #15    3.617   -0.029    0.014   -0.043    0.000  3.368  0.034 
 H9 #26     H7 #24      2.505   -0.004    0.082   -0.086    0.000  2.792  0.021 
 H10 #27    S131 #13    3.611   -0.054    0.061   -0.115    0.000  3.643  0.054 
 H10 #27    H7 #24      2.450    0.007    0.106   -0.099    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUBTUO

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        81    N2 #2        81    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9         1    C8 #10       78    C9 #11       80    C10 #12      78
 C11 #13       1    C12 #14       1    H1 #15        5    H2 #16        5
 H3 #17       36    H4 #18        5    H5 #19       36    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 H15 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NIM+   N2 #2       NIM+   C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CR     C8 #10      C5     C9 #11      CIM+   C10 #12     C5  
 C11 #13     CR     C12 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HIM+   H4 #18      HC     H5 #19      HIM+   H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 H15 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.700    N2 #2     -0.700    C1 #3     -0.143    C2 #4     -0.143
 C3 #5     -0.143    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9      0.311    C8 #10     0.182    C9 #11     0.650    C10 #12    0.200
 C11 #13    0.143    C12 #14    0.143    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.450    H4 #18     0.150    H5 #19     0.450    H6 #20     0.150
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.500    N2 #2      0.500    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     62.99488
 
 Bond Stretching          3.30985
 Angle Bending            3.06400
 Out-of-Plane Bending     0.03743
 Stretch-Bend             0.25015
 Bond Torsion
     Rotatable Bonds      0.13128
     Ring Bonds           0.11130
     Total Torsion        0.24258
 Nonbonded
     vdW Repulsion       49.16483
     vdW Attraction     -26.73124
     Net vdW             22.43358
 Electrostatic           33.65729
 
     RMS gradient =  2.10E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C8 #10        81   78     0      1.395    1.381    0.014     0.070     5.046
 N1 #1      C9 #11        81   80     0      1.333    1.335   -0.002     0.003     8.237
 N1 #1      H3 #17        81   36     0      1.021    1.016    0.005     0.013     6.980
 N2 #2      C9 #11        81   80     0      1.335    1.335    0.000     0.000     8.237
 N2 #2      C10 #12       81   78     0      1.378    1.381   -0.003     0.004     5.046
 N2 #2      H5 #19        81   36     0      1.018    1.016    0.002     0.002     6.980
 C1 #3      C2 #4         37   37     0      1.419    1.374    0.045     0.735     5.573
 C1 #3      C6 #8         37   37     0      1.407    1.374    0.033     0.417     5.573
 C1 #3      C7 #9         37    1     0      1.515    1.486    0.029     0.281     4.957
 C2 #4      C3 #5         37   37     0      1.415    1.374    0.041     0.634     5.573
 C2 #4      C11 #13       37    1     0      1.511    1.486    0.025     0.209     4.957
 C3 #5      C4 #6         37   37     0      1.404    1.374    0.030     0.331     5.573
 C3 #5      C12 #14       37    1     0      1.508    1.486    0.022     0.162     4.957
 C4 #6      C5 #7         37   37     0      1.390    1.374    0.016     0.099     5.573
 C4 #6      H1 #15        37    5     0      1.089    1.084    0.005     0.011     5.306
 C5 #7      C6 #8         37   37     0      1.390    1.374    0.016     0.095     5.573
 C5 #7      H2 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #8      H15 #29       37    5     0      1.089    1.084    0.005     0.010     5.306
 C7 #9      C8 #10         1   78     0      1.489    1.465    0.024     0.186     4.593
 C7 #9      H7 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #9      H8 #22         1    5     0      1.097    1.093    0.004     0.007     4.766
 C8 #10     C10 #12       78   78     0      1.375    1.374    0.001     0.001     5.573
 C9 #11     H4 #18        80    5     0      1.084    1.076    0.008     0.024     5.633
 C10 #12    H6 #20        78    5     0      1.077    1.080   -0.003     0.004     5.506
 C11 #13    H9 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H10 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #13    H11 #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #14    H12 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #14    H13 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #14    H14 #28        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.3098


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C8   N1 #1      C9    78   81   80    0     111.483    110.556      0.927      0.018      0.957
 C8   N1 #1      H3    78   81   36    0     123.822    124.658     -0.836      0.009      0.578
 C9   N1 #1      H3    80   81   36    0     124.696    124.787     -0.091      0.000      0.575
 C9   N2 #2      C10   80   81   78    0     110.523    110.556     -0.033      0.000      0.957
 C9   N2 #2      H5    80   81   36    0     124.115    124.787     -0.672      0.006      0.575
 C10  N2 #2      H5    78   81   36    0     125.362    124.658      0.704      0.006      0.578
 C2   C1 #3      C6    37   37   37    0     119.592    119.977     -0.385      0.002      0.669
 C2   C1 #3      C7    37   37    1    0     122.609    120.419      2.190      0.083      0.803
 C6   C1 #3      C7    37   37    1    0     117.754    120.419     -2.665      0.127      0.803
 C1   C2 #4      C3    37   37   37    0     119.081    119.977     -0.896      0.012      0.669
 C1   C2 #4      C11   37   37    1    0     120.676    120.419      0.257      0.001      0.803
 C3   C2 #4      C11   37   37    1    0     120.153    120.419     -0.266      0.001      0.803
 C2   C3 #5      C4    37   37   37    0     119.730    119.977     -0.247      0.001      0.669
 C2   C3 #5      C12   37   37    1    0     122.176    120.419      1.757      0.054      0.803
 C4   C3 #5      C12   37   37    1    0     118.094    120.419     -2.325      0.097      0.803
 C3   C4 #6      C5    37   37   37    0     120.923    119.977      0.946      0.013      0.669
 C3   C4 #6      H1    37   37    5    0     120.327    120.571     -0.244      0.001      0.563
 C5   C4 #6      H1    37   37    5    0     118.740    120.571     -1.831      0.042      0.563
 C4   C5 #7      C6    37   37   37    0     119.812    119.977     -0.165      0.000      0.669
 C4   C5 #7      H2    37   37    5    0     119.848    120.571     -0.723      0.006      0.563
 C6   C5 #7      H2    37   37    5    0     120.330    120.571     -0.241      0.001      0.563
 C1   C6 #8      C5    37   37   37    0     120.817    119.977      0.840      0.010      0.669
 C1   C6 #8      H15   37   37    5    0     120.838    120.571      0.267      0.001      0.563
 C5   C6 #8      H15   37   37    5    0     118.341    120.571     -2.230      0.062      0.563
 C1   C7 #9      C8    37    1   78    0     113.082    110.638      2.444      0.129      1.005
 C1   C7 #9      H7    37    1    5    0     110.749    109.491      1.258      0.022      0.627
 C1   C7 #9      H8    37    1    5    0     109.724    109.491      0.233      0.001      0.627
 C8   C7 #9      H7    78    1    5    0     109.245    109.078      0.167      0.000      0.640
 C8   C7 #9      H8    78    1    5    0     107.996    109.078     -1.082      0.017      0.640
 H7   C7 #9      H8     5    1    5    0     105.748    108.836     -3.088      0.110      0.516
 N1   C8 #10     C7    81   78    1    0     124.492    121.477      3.015      0.183      0.938
 N1   C8 #10     C10   81   78   78    0     104.513    105.130     -0.617      0.011      1.302
 C7   C8 #10     C10    1   78   78    0     130.994    130.960      0.034      0.000      0.744
 N1   C9 #11     N2    81   80   81    0     106.228    108.609     -2.381      0.152      1.205
 N1   C9 #11     H4    81   80    5    0     126.868    125.682      1.186      0.020      0.651
 N2   C9 #11     H4    81   80    5    0     126.904    125.682      1.222      0.021      0.651
 N2   C10 #12    C8    81   78   78    0     107.253    105.130      2.123      0.127      1.302
 N2   C10 #12    H6    81   78    5    0     118.563    109.881      8.682      0.841      0.542
 C8   C10 #12    H6    78   78    5    0     134.185    128.000      6.185      0.438      0.546
 C2   C11 #13    H9    37    1    5    0     111.337    109.491      1.846      0.046      0.627
 C2   C11 #13    H10   37    1    5    0     112.343    109.491      2.852      0.110      0.627
 C2   C11 #13    H11   37    1    5    0     109.790    109.491      0.299      0.001      0.627
 H9   C11 #13    H10    5    1    5    0     105.400    108.836     -3.436      0.137      0.516
 H9   C11 #13    H11    5    1    5    0     109.208    108.836      0.372      0.002      0.516
 H10  C11 #13    H11    5    1    5    0     108.623    108.836     -0.213      0.001      0.516
 C3   C12 #14    H12   37    1    5    0     110.484    109.491      0.993      0.013      0.627
 C3   C12 #14    H13   37    1    5    0     110.170    109.491      0.679      0.006      0.627
 C3   C12 #14    H14   37    1    5    0     111.589    109.491      2.098      0.060      0.627
 H12  C12 #14    H13    5    1    5    0     109.793    108.836      0.957      0.010      0.516
 H12  C12 #14    H14    5    1    5    0     107.026    108.836     -1.810      0.038      0.516
 H13  C12 #14    H14    5    1    5    0     107.686    108.836     -1.150      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.0640


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C8   N1 #1      C9    78   81   80    0     111.483      0.927      0.014      0.012      0.366
 C9   N1 #1      C8    80   81   78    0     111.483      0.927     -0.002     -0.002      0.419
 C8   N1 #1      H3    78   81   36    0     123.822     -0.836      0.014     -0.011      0.368
 H3   N1 #1      C8    36   81   78    0     123.822     -0.836      0.005      0.000      0.021
 C9   N1 #1      H3    80   81   36    0     124.696     -0.091     -0.002      0.000      0.422
 H3   N1 #1      C9    36   81   80    0     124.696     -0.091      0.005      0.000      0.018
 C9   N2 #2      C10   80   81   78    0     110.523     -0.033      0.000      0.000      0.419
 C10  N2 #2      C9    78   81   80    0     110.523     -0.033     -0.003      0.000      0.366
 C9   N2 #2      H5    80   81   36    0     124.115     -0.672      0.000      0.000      0.422
 H5   N2 #2      C9    36   81   80    0     124.115     -0.672      0.002      0.000      0.018
 C10  N2 #2      H5    78   81   36    0     125.362      0.704     -0.003     -0.002      0.368
 H5   N2 #2      C10   36   81   78    0     125.362      0.704      0.002      0.000      0.021
 C2   C1 #3      C6    37   37   37    0     119.592     -0.385      0.045      0.018     -0.411
 C6   C1 #3      C2    37   37   37    0     119.592     -0.385      0.033      0.013     -0.411
 C2   C1 #3      C7    37   37    1    0     122.609      2.190      0.045      0.077      0.311
 C7   C1 #3      C2     1   37   37    0     122.609      2.190      0.029      0.077      0.485
 C6   C1 #3      C7    37   37    1    0     117.754     -2.665      0.033     -0.069      0.311
 C7   C1 #3      C6     1   37   37    0     117.754     -2.665      0.029     -0.094      0.485
 C1   C2 #4      C3    37   37   37    0     119.081     -0.896      0.045      0.041     -0.411
 C3   C2 #4      C1    37   37   37    0     119.081     -0.896      0.041      0.038     -0.411
 C1   C2 #4      C11   37   37    1    0     120.676      0.257      0.045      0.009      0.311
 C11  C2 #4      C1     1   37   37    0     120.676      0.257      0.025      0.008      0.485
 C3   C2 #4      C11   37   37    1    0     120.153     -0.266      0.041     -0.009      0.311
 C11  C2 #4      C3     1   37   37    0     120.153     -0.266      0.025     -0.008      0.485
 C2   C3 #5      C4    37   37   37    0     119.730     -0.247      0.041      0.011     -0.411
 C4   C3 #5      C2    37   37   37    0     119.730     -0.247      0.030      0.008     -0.411
 C2   C3 #5      C12   37   37    1    0     122.176      1.757      0.041      0.057      0.311
 C12  C3 #5      C2     1   37   37    0     122.176      1.757      0.022      0.047      0.485
 C4   C3 #5      C12   37   37    1    0     118.094     -2.325      0.030     -0.054      0.311
 C12  C3 #5      C4     1   37   37    0     118.094     -2.325      0.022     -0.062      0.485
 C3   C4 #6      C5    37   37   37    0     120.923      0.946      0.030     -0.029     -0.411
 C5   C4 #6      C3    37   37   37    0     120.923      0.946      0.016     -0.016     -0.411
 C3   C4 #6      H1    37   37    5    0     120.327     -0.244      0.030     -0.005      0.250
 H1   C4 #6      C3     5   37   37    0     120.327     -0.244      0.005     -0.001      0.279
 C5   C4 #6      H1    37   37    5    0     118.740     -1.831      0.016     -0.018      0.250
 H1   C4 #6      C5     5   37   37    0     118.740     -1.831      0.005     -0.007      0.279
 C4   C5 #7      C6    37   37   37    0     119.812     -0.165      0.016      0.003     -0.411
 C6   C5 #7      C4    37   37   37    0     119.812     -0.165      0.016      0.003     -0.411
 C4   C5 #7      H2    37   37    5    0     119.848     -0.723      0.016     -0.007      0.250
 H2   C5 #7      C4     5   37   37    0     119.848     -0.723      0.004     -0.002      0.279
 C6   C5 #7      H2    37   37    5    0     120.330     -0.241      0.016     -0.002      0.250
 H2   C5 #7      C6     5   37   37    0     120.330     -0.241      0.004     -0.001      0.279
 C1   C6 #8      C5    37   37   37    0     120.817      0.840      0.033     -0.029     -0.411
 C5   C6 #8      C1    37   37   37    0     120.817      0.840      0.016     -0.014     -0.411
 C1   C6 #8      H15   37   37    5    0     120.838      0.267      0.033      0.006      0.250
 H15  C6 #8      C1     5   37   37    0     120.838      0.267      0.005      0.001      0.279
 C5   C6 #8      H15   37   37    5    0     118.341     -2.230      0.016     -0.022      0.250
 H15  C6 #8      C5     5   37   37    0     118.341     -2.230      0.005     -0.008      0.279
 C1   C7 #9      C8    37    1   78    0     113.082      2.444      0.029      0.053      0.300
 C8   C7 #9      C1    78    1   37    0     113.082      2.444      0.024      0.045      0.300
 C1   C7 #9      H7    37    1    5    0     110.749      1.258      0.029      0.026      0.287
 H7   C7 #9      C1     5    1   37    0     110.749      1.258      0.003      0.001      0.074
 C1   C7 #9      H8    37    1    5    0     109.724      0.233      0.029      0.005      0.287
 H8   C7 #9      C1     5    1   37    0     109.724      0.233      0.004      0.000      0.074
 C8   C7 #9      H7    78    1    5    0     109.245      0.167      0.024      0.003      0.300
 H7   C7 #9      C8     5    1   78    0     109.245      0.167      0.003      0.000      0.100
 C8   C7 #9      H8    78    1    5    0     107.996     -1.082      0.024     -0.020      0.300
 H8   C7 #9      C8     5    1   78    0     107.996     -1.082      0.004     -0.001      0.100
 H7   C7 #9      H8     5    1    5    0     105.748     -3.088      0.003     -0.002      0.115
 H8   C7 #9      H7     5    1    5    0     105.748     -3.088      0.004     -0.004      0.115
 N1   C8 #10     C7    81   78    1    0     124.492      3.015      0.014      0.032      0.300
 C7   C8 #10     N1     1   78   81    0     124.492      3.015      0.024      0.055      0.300
 N1   C8 #10     C10   81   78   78    0     104.513     -0.617      0.014     -0.007      0.314
 C10  C8 #10     N1    78   78   81    0     104.513     -0.617      0.001      0.001     -0.398
 C7   C8 #10     C10    1   78   78    0     130.994      0.034      0.024      0.001      0.300
 C10  C8 #10     C7    78   78    1    0     130.994      0.034      0.001      0.000      0.300
 N1   C9 #11     N2    81   80   81    0     106.228     -2.381     -0.002      0.010      0.732
 N2   C9 #11     N1    81   80   81    0     106.228     -2.381      0.000     -0.001      0.732
 N1   C9 #11     H4    81   80    5    0     126.868      1.186     -0.002     -0.005      0.691
 H4   C9 #11     N1     5   80   81    0     126.868      1.186      0.008     -0.002     -0.101
 N2   C9 #11     H4    81   80    5    0     126.904      1.222      0.000      0.001      0.691
 H4   C9 #11     N2     5   80   81    0     126.904      1.222      0.008     -0.002     -0.101
 N2   C10 #12    C8    81   78   78    0     107.253      2.123     -0.003     -0.005      0.314
 C8   C10 #12    N2    78   78   81    0     107.253      2.123      0.001     -0.003     -0.398
 N2   C10 #12    H6    81   78    5    0     118.563      8.682     -0.003     -0.017      0.250
 H6   C10 #12    N2     5   78   81    0     118.563      8.682     -0.003     -0.006      0.083
 C8   C10 #12    H6    78   78    5    0     134.185      6.185      0.001      0.005      0.250
 H6   C10 #12    C8     5   78   78    0     134.185      6.185     -0.003     -0.014      0.279
 C2   C11 #13    H9    37    1    5    0     111.337      1.846      0.025      0.033      0.287
 H9   C11 #13    C2     5    1   37    0     111.337      1.846      0.001      0.000      0.074
 C2   C11 #13    H10   37    1    5    0     112.343      2.852      0.025      0.051      0.287
 H10  C11 #13    C2     5    1   37    0     112.343      2.852      0.000      0.000      0.074
 C2   C11 #13    H11   37    1    5    0     109.790      0.299      0.025      0.005      0.287
 H11  C11 #13    C2     5    1   37    0     109.790      0.299      0.001      0.000      0.074
 H9   C11 #13    H10    5    1    5    0     105.400     -3.436      0.001     -0.001      0.115
 H10  C11 #13    H9     5    1    5    0     105.400     -3.436      0.000      0.000      0.115
 H9   C11 #13    H11    5    1    5    0     109.208      0.372      0.001      0.000      0.115
 H11  C11 #13    H9     5    1    5    0     109.208      0.372      0.001      0.000      0.115
 H10  C11 #13    H11    5    1    5    0     108.623     -0.213      0.000      0.000      0.115
 H11  C11 #13    H10    5    1    5    0     108.623     -0.213      0.001      0.000      0.115
 C3   C12 #14    H12   37    1    5    0     110.484      0.993      0.022      0.016      0.287
 H12  C12 #14    C3     5    1   37    0     110.484      0.993      0.002      0.000      0.074
 C3   C12 #14    H13   37    1    5    0     110.170      0.679      0.022      0.011      0.287
 H13  C12 #14    C3     5    1   37    0     110.170      0.679      0.001      0.000      0.074
 C3   C12 #14    H14   37    1    5    0     111.589      2.098      0.022      0.033      0.287
 H14  C12 #14    C3     5    1   37    0     111.589      2.098      0.002      0.001      0.074
 H12  C12 #14    H13    5    1    5    0     109.793      0.957      0.002      0.000      0.115
 H13  C12 #14    H12    5    1    5    0     109.793      0.957      0.001      0.000      0.115
 H12  C12 #14    H14    5    1    5    0     107.026     -1.810      0.002     -0.001      0.115
 H14  C12 #14    H12    5    1    5    0     107.026     -1.810      0.002     -0.001      0.115
 H13  C12 #14    H14    5    1    5    0     107.686     -1.150      0.001      0.000      0.115
 H14  C12 #14    H13    5    1    5    0     107.686     -1.150      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2501


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C8   N1   C9   H3 #17        78 81 80 36         0.061       0.000      0.016
 C8   N1   H3   C9 #11        78 81 36 80        -0.069       0.000      0.016
 C9   N1   H3   C8 #10        80 81 36 78         0.069       0.000      0.016
 C9   N2   C10  H5 #19        80 81 78 36         0.000       0.000      0.016
 C9   N2   H5   C10 #12       80 81 36 78         0.000       0.000      0.016
 C10  N2   H5   C9 #11        78 81 36 80         0.000       0.000      0.016
 C2   C1   C6   C7 #9         37 37 37  1        -2.085       0.004      0.040
 C2   C1   C7   C6 #8         37 37  1 37         2.152       0.004      0.040
 C6   C1   C7   C2 #4         37 37  1 37        -2.049       0.004      0.040
 C1   C2   C3   C11 #13       37 37 37  1        -2.965       0.008      0.040
 C1   C2   C11  C3 #5         37 37  1 37         3.013       0.008      0.040
 C3   C2   C11  C1 #3         37 37  1 37        -2.997       0.008      0.040
 C2   C3   C4   C12 #14       37 37 37  1         0.122       0.000      0.040
 C2   C3   C12  C4 #6         37 37  1 37        -0.125       0.000      0.040
 C4   C3   C12  C2 #4         37 37  1 37         0.120       0.000      0.040
 C3   C4   C5   H1 #15        37 37 37  5        -1.011       0.000      0.015
 C3   C4   H1   C5 #7         37 37  5 37         1.005       0.000      0.015
 C5   C4   H1   C3 #5         37 37  5 37        -0.990       0.000      0.015
 C4   C5   C6   H2 #16        37 37 37  5        -0.975       0.000      0.015
 C4   C5   H2   C6 #8         37 37  5 37         0.976       0.000      0.015
 C6   C5   H2   C4 #6         37 37  5 37        -0.981       0.000      0.015
 C1   C6   C5   H15 #29       37 37 37  5         0.599       0.000      0.015
 C1   C6   H15  C5 #7         37 37  5 37        -0.599       0.000      0.015
 C5   C6   H15  C1 #3         37 37  5 37         0.584       0.000      0.015
 N1   C8   C7   C10 #12       81 78  1 78         0.000       0.000      0.045
 N1   C8   C10  C7 #9         81 78 78  1         0.000       0.000      0.045
 C7   C8   C10  N1 #1          1 78 78 81         0.000       0.000      0.045
 N1   C9   N2   H4 #18        81 80 81  5         0.000       0.000      0.057
 N1   C9   H4   N2 #2         81 80  5 81         0.000       0.000      0.057
 N2   C9   H4   N1 #1         81 80  5 81         0.000       0.000      0.057
 N2   C10  C8   H6 #20        81 78 78  5         0.000       0.000      0.046
 N2   C10  H6   C8 #10        81 78  5 78         0.000       0.000      0.046
 C8   C10  H6   N2 #2         78 78  5 81         0.000       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0374


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C8 #10     C7 #9      C1       81  78   1  37     0      -0.883     0.000   0.000   0.000   0.000
 N1   C8 #10     C7 #9      H7       81  78   1   5     0    -124.710     0.000   0.000   0.000   0.000
 N1   C8 #10     C7 #9      H8       81  78   1   5     0     120.729     0.000   0.000   0.000   0.000
 N1   C8 #10     C10 #12    N2       81  78  78  81     0      -0.013     0.000   0.000   7.000   0.000
 N1   C8 #10     C10 #12    H6       81  78  78   5     0     179.994     0.000   0.000   7.000   0.000
 N1   C9 #11     N2 #2      C10      81  80  81  78     0       0.025     0.000   0.000   4.000   0.000
 N1   C9 #11     N2 #2      H5       81  80  81  36     0     179.984     0.000   0.000   4.000   0.000
 N2   C9 #11     N1 #1      C8       81  80  81  78     0      -0.034     0.000   0.000   4.000   0.000
 N2   C9 #11     N1 #1      H3       81  80  81  36     0     179.892     0.000   0.000   4.000   0.000
 N2   C10 #12    C8 #10     C7       81  78  78   1     0    -179.988     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -2.531     0.014   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C12      37  37  37   1     0     177.613     0.012   0.000   7.000   0.000
 C1   C2 #4      C11 #13    H9       37  37   1   5     0      40.046    -0.077   0.000  -0.420   0.391
 C1   C2 #4      C11 #13    H10      37  37   1   5     0     158.002     0.057   0.000  -0.420   0.391
 C1   C2 #4      C11 #13    H11      37  37   1   5     0     -81.014    -0.303   0.000  -0.420   0.391
 C1   C6 #8      C5 #7      C4       37  37  37  37     0      -0.430     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H2       37  37  37   5     0    -179.300     0.001   0.000   7.000   0.000
 C1   C7 #9      C8 #10     C10      37   1  78  78     0     179.088     0.000   0.000   0.000   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0      -0.672     0.001   0.000   7.000   0.000
 C2   C1 #3      C6 #8      H15      37  37  37   5     0    -179.974     0.000   0.000   7.000   0.000
 C2   C1 #3      C7 #9      C8       37  37   1  78     0     -86.727     0.083   0.000   0.000   0.200
 C2   C1 #3      C7 #9      H7       37  37   1   5     0      36.270    -0.015   0.000  -0.420   0.391
 C2   C1 #3      C7 #9      H8       37  37   1   5     0     152.639     0.080   0.000  -0.420   0.391
 C2   C3 #5      C4 #6      C5       37  37  37  37     0       1.465     0.005   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H1       37  37  37   5     0    -179.707     0.000   0.000   7.000   0.000
 C2   C3 #5      C12 #14    H12      37  37   1   5     0     -53.294    -0.258   0.000  -0.420   0.391
 C2   C3 #5      C12 #14    H13      37  37   1   5     0      68.195    -0.344   0.000  -0.420   0.391
 C2   C3 #5      C12 #14    H14      37  37   1   5     0    -172.239     0.008   0.000  -0.420   0.391
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       2.140     0.010   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C7       37  37  37   1     0     179.665     0.000   0.000   7.000   0.000
 C3   C2 #4      C11 #13    H9       37  37   1   5     0    -143.440     0.112   0.000  -0.420   0.391
 C3   C2 #4      C11 #13    H10      37  37   1   5     0     -25.484     0.164   0.000  -0.420   0.391
 C3   C2 #4      C11 #13    H11      37  37   1   5     0      95.501    -0.165   0.000  -0.420   0.391
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.032     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H2       37  37  37   5     0     178.908     0.003   0.000   7.000   0.000
 C4   C3 #5      C2 #4      C11      37  37  37   1     0    -179.101     0.002   0.000   7.000   0.000
 C4   C3 #5      C12 #14    H12      37  37   1   5     0     126.848     0.110   0.000  -0.420   0.391
 C4   C3 #5      C12 #14    H13      37  37   1   5     0    -111.664     0.010   0.000  -0.420   0.391
 C4   C3 #5      C12 #14    H14      37  37   1   5     0       7.903     0.367   0.000  -0.420   0.391
 C4   C5 #7      C6 #8      H15      37  37  37   5     0     178.890     0.003   0.000   7.000   0.000
 C5   C4 #6      C3 #5      C12      37  37  37   1     0    -178.673     0.004   0.000   7.000   0.000
 C5   C6 #8      C1 #3      C7       37  37  37   1     0    -178.316     0.006   0.000   7.000   0.000
 C6   C1 #3      C2 #4      C11      37  37  37   1     0     178.692     0.004   0.000   7.000   0.000
 C6   C1 #3      C7 #9      C8       37  37   1  78     0      90.841     0.104   0.000   0.000   0.200
 C6   C1 #3      C7 #9      H7       37  37   1   5     0    -146.162     0.104   0.000  -0.420   0.391
 C6   C1 #3      C7 #9      H8       37  37   1   5     0     -29.793     0.094   0.000  -0.420   0.391
 C6   C5 #7      C4 #6      H1       37  37  37   5     0    -178.814     0.003   0.000   7.000   0.000
 C7   C1 #3      C2 #4      C11       1  37  37   1     0      -3.783     0.030   0.000   7.000   0.000
 C7   C1 #3      C6 #8      H15       1  37  37   5     0       2.382     0.012   0.000   7.000   0.000
 C7   C8 #10     N1 #1      C9        1  78  81  80     0    -179.994     0.000   0.000   4.000   0.000
 C7   C8 #10     N1 #1      H3        1  78  81  36     0       0.080     0.000   0.000   4.000   0.000
 C7   C8 #10     C10 #12    H6        1  78  78   5     0       0.019     0.000   0.000   7.000   0.000
 C8   N1 #1      C9 #11     H4       78  81  80   5     0     179.984     0.000   0.000   4.000   0.000
 C8   C10 #12    N2 #2      C9       78  78  81  80     0      -0.007     0.000   0.000   4.000   0.000
 C8   C10 #12    N2 #2      H5       78  78  81  36     0    -179.966     0.000   0.000   4.000   0.000
 C9   N1 #1      C8 #10     C10      80  81  78  78     0       0.029     0.000   0.000   4.000   0.000
 C9   N2 #2      C10 #12    H6       80  81  78   5     0     179.987     0.000   0.000   4.000   0.000
 C10  N2 #2      C9 #11     H4       78  81  80   5     0    -179.992     0.000   0.000   4.000   0.000
 C10  C8 #10     N1 #1      H3       78  78  81  36     0    -179.897     0.000   0.000   4.000   0.000
 C10  C8 #10     C7 #9      H7       78  78   1   5     0      55.261     0.000   0.000   0.000   0.000
 C10  C8 #10     C7 #9      H8       78  78   1   5     0     -59.300     0.000   0.000   0.000   0.000
 C11  C2 #4      C3 #5      C12       1  37  37   1     0       1.043     0.002   0.000   7.000   0.000
 C12  C3 #5      C4 #6      H1        1  37  37   5     0       0.155     0.000   0.000   7.000   0.000
 H1   C4 #6      C5 #7      H2        5  37  37   5     0       0.061     0.000   0.000   7.000   0.000
 H2   C5 #7      C6 #8      H15       5  37  37   5     0       0.020     0.000   0.000   7.000   0.000
 H3   N1 #1      C9 #11     H4       36  81  80   5     0      -0.091     0.000   0.000   4.000   0.000
 H4   C9 #11     N2 #2      H5        5  80  81  36     0      -0.033     0.000   0.000   4.000   0.000
 H5   N2 #2      C10 #12    H6       36  81  78   5     0       0.028     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.2426


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    56.222    22.434    49.165   -26.731    33.657     0.131

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      N1 #1       2.884    1.517    2.541   -1.024    8.528  3.975  0.064 
 C2 #4      N1 #1       3.477    0.029    0.336   -0.307    9.458  3.975  0.064 
 C3 #5      N1 #1       4.455   -0.046    0.015   -0.061    7.405  3.975  0.064 
 C4 #6      C1 #3       2.802    3.866    5.690   -1.823    1.880  4.193  0.068 
 C5 #7      N1 #1       4.430   -0.047    0.016   -0.063    7.783  3.975  0.064 
 C5 #7      C2 #4       2.820    3.624    5.373   -1.749    1.868  4.193  0.068 
 C6 #8      N1 #1       3.481    0.027    0.332   -0.305    9.876  3.975  0.064 
 C6 #8      C3 #5       2.802    3.861    5.682   -1.822    1.880  4.193  0.068 
 C7 #9      N2 #2       3.685   -0.065    0.107   -0.172  -14.542  3.819  0.068 
 C7 #9      C3 #5       3.855   -0.057    0.134   -0.191   -2.851  4.075  0.067 
 C7 #9      C4 #6       4.315   -0.060    0.032   -0.091   -3.555  4.075  0.067 
 C7 #9      C5 #7       3.795   -0.049    0.163   -0.212   -3.027  4.075  0.067 
 C8 #10     C2 #4       3.364    0.384    0.950   -0.567   -1.905  4.193  0.068 
 C8 #10     C3 #5       4.604   -0.053    0.020   -0.073   -1.864  4.193  0.068 
 C8 #10     C5 #7       4.553   -0.056    0.023   -0.079   -1.970  4.193  0.068 
 C8 #10     C6 #8       3.326    0.465    1.075   -0.609   -2.014  4.193  0.068 
 C9 #11     C1 #3       4.207   -0.063    0.041   -0.104   -7.276  4.055  0.066 
 C9 #11     C7 #9       3.677   -0.055    0.149   -0.204   13.529  3.914  0.068 
 C10 #12    C1 #3       3.850   -0.039    0.198   -0.237   -1.833  4.193  0.068 
 C10 #12    C2 #4       4.665   -0.050    0.017   -0.067   -2.021  4.193  0.068 
 C10 #12    C6 #8       4.624   -0.052    0.019   -0.071   -2.132  4.193  0.068 
 C11 #13    N1 #1       3.850   -0.068    0.062   -0.129   -8.553  3.819  0.068 
 C11 #13    C4 #6       3.823   -0.053    0.149   -0.202   -1.384  4.075  0.067 
 C11 #13    C5 #7       4.331   -0.059    0.030   -0.089   -1.632  4.075  0.067 
 C11 #13    C6 #8       3.832   -0.054    0.144   -0.199   -1.381  4.075  0.067 
 C11 #13    C7 #9       3.007    0.827    1.604   -0.778    3.641  3.938  0.068 
 C11 #13    C8 #10      3.601    0.010    0.308   -0.298    2.375  4.075  0.067 
 C11 #13    C10 #12     4.648   -0.044    0.012   -0.056    2.028  4.075  0.067 
 C12 #14    C1 #3       3.845   -0.056    0.139   -0.194   -1.317  4.075  0.067 
 C12 #14    C5 #7       3.789   -0.048    0.166   -0.214   -1.396  4.075  0.067 
 C12 #14    C6 #8       4.309   -0.060    0.032   -0.092   -1.640  4.075  0.067 
 C12 #14    C11 #13     2.977    0.948    1.777   -0.829    1.694  3.938  0.068 
 H1 #15     C1 #3       3.891   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H1 #15     C2 #4       3.429   -0.008    0.087   -0.095   -1.541  3.793  0.025 
 H1 #15     C6 #8       3.384   -0.002    0.101   -0.103   -1.632  3.793  0.025 
 H1 #15     C12 #14     2.692    0.453    0.820   -0.368    1.955  3.599  0.028 
 H2 #16     C1 #3       3.419   -0.007    0.090   -0.097   -1.545  3.793  0.025 
 H2 #16     C2 #4       3.908   -0.024    0.017   -0.040   -1.806  3.793  0.025 
 H2 #16     C3 #5       3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H2 #16     H1 #15      2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H3 #17     N2 #2       3.120   -0.036    0.040   -0.076  -24.751  3.146  0.036 
 H3 #17     C1 #3       2.594    0.393    0.757   -0.364   -8.111  3.403  0.031 
 H3 #17     C2 #4       2.995    0.009    0.153   -0.144   -7.043  3.403  0.031 
 H3 #17     C6 #8       3.026    0.000    0.135   -0.135   -7.287  3.403  0.031 
 H3 #17     C7 #9       2.832    0.028    0.198   -0.170   12.112  3.276  0.033 
 H3 #17     C10 #12     3.175   -0.023    0.075   -0.099    6.951  3.403  0.031 
 H4 #18     C8 #10      3.303    0.015    0.136   -0.121    2.028  3.793  0.025 
 H4 #18     C10 #12     3.279    0.021    0.148   -0.127    2.245  3.793  0.025 
 H4 #18     H3 #17      2.564   -0.012    0.061   -0.074    6.430  2.792  0.021 
 H5 #19     N1 #1       3.114   -0.036    0.041   -0.077  -24.795  3.146  0.036 
 H5 #19     C8 #10      3.199   -0.025    0.068   -0.094    6.277  3.403  0.031 
 H5 #19     H4 #18      2.557   -0.011    0.064   -0.075    6.448  2.792  0.021 
 H6 #20     N1 #1       3.261   -0.030    0.058   -0.088   -7.898  3.409  0.033 
 H6 #20     C7 #9       3.123    0.020    0.162   -0.141    3.668  3.599  0.028 
 H6 #20     C9 #11      3.224   -0.010    0.100   -0.110    7.416  3.563  0.029 
 H6 #20     H5 #19      2.485    0.000    0.090   -0.090    6.633  2.792  0.021 
 H7 #21     N1 #1       3.274   -0.031    0.055   -0.085    0.000  3.409  0.033 
 H7 #21     C2 #4       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H7 #21     C6 #8       3.356    0.003    0.112   -0.109    0.000  3.793  0.025 
 H7 #21     C10 #12     2.916    0.273    0.544   -0.270    0.000  3.793  0.025 
 H7 #21     C11 #13     2.680    0.480    0.858   -0.379    0.000  3.599  0.028 
 H8 #22     N1 #1       3.239   -0.029    0.063   -0.091    0.000  3.409  0.033 
 H8 #22     C2 #4       3.422   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H8 #22     C5 #7       3.988   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H8 #22     C6 #8       2.615    1.020    1.561   -0.541    0.000  3.793  0.025 
 H8 #22     C10 #12     2.918    0.270    0.538   -0.269    0.000  3.793  0.025 
 H9 #23     N1 #1       3.216   -0.027    0.068   -0.096    0.000  3.409  0.033 
 H9 #23     C1 #3       2.749    0.588    0.982   -0.394    0.000  3.793  0.025 
 H9 #23     C3 #5       3.377   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H9 #23     C7 #9       2.712    0.410    0.761   -0.351    0.000  3.599  0.028 
 H9 #23     C8 #10      2.925    0.260    0.525   -0.265    0.000  3.793  0.025 
 H9 #23     C10 #12     3.782   -0.025    0.026   -0.050    0.000  3.793  0.025 
 H9 #23     H7 #21      2.340    0.165    0.367   -0.202    0.000  2.970  0.022 
 H10 #24    C1 #3       3.439   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H10 #24    C3 #5       2.691    0.749    1.200   -0.451    0.000  3.793  0.025 
 H10 #24    C12 #14     2.575    0.776    1.265   -0.488    0.000  3.599  0.028 
 H11 #25    C1 #3       2.991    0.186    0.416   -0.230    0.000  3.793  0.025 
 H11 #25    C3 #5       3.085    0.108    0.296   -0.188    0.000  3.793  0.025 
 H11 #25    C7 #9       3.277   -0.013    0.091   -0.103    0.000  3.599  0.028 
 H11 #25    C12 #14     3.427   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H11 #25    H7 #21      2.655   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H12 #26    C2 #4       2.831    0.408    0.735   -0.327    0.000  3.793  0.025 
 H12 #26    C4 #6       3.259    0.027    0.159   -0.132    0.000  3.793  0.025 
 H12 #26    C11 #13     2.848    0.200    0.456   -0.256    0.000  3.599  0.028 
 H12 #26    H10 #24     2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H12 #26    H11 #25     2.966   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H13 #27    C2 #4       2.922    0.264    0.531   -0.266    0.000  3.793  0.025 
 H13 #27    C4 #6       3.164    0.063    0.223   -0.160    0.000  3.793  0.025 
 H13 #27    C11 #13     3.058    0.044    0.206   -0.162    0.000  3.599  0.028 
 H13 #27    H10 #24     2.365    0.138    0.327   -0.189    0.000  2.970  0.022 
 H14 #28    C2 #4       3.463   -0.012    0.077   -0.089    0.000  3.793  0.025 
 H14 #28    C4 #6       2.586    1.147    1.729   -0.582    0.000  3.793  0.025 
 H14 #28    C5 #7       3.973   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H14 #28    H1 #15      2.316    0.193    0.410   -0.216    0.000  2.970  0.022 
 H15 #29    N1 #1       3.685   -0.027    0.012   -0.039   -9.337  3.409  0.033 
 H15 #29    C2 #4       3.437   -0.009    0.084   -0.093   -1.537  3.793  0.025 
 H15 #29    C3 #5       3.891   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H15 #29    C4 #6       3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H15 #29    C7 #9       2.702    0.431    0.790   -0.359    4.229  3.599  0.028 
 H15 #29    C8 #10      3.404   -0.005    0.095   -0.100    2.625  3.793  0.025 
 H15 #29    H2 #16      2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H15 #29    H8 #22      2.399    0.108    0.281   -0.173    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUCDAF

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  2 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         7    C1 #4         1
 C2 #5        22    C3 #6        22    C4 #7         3    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14       1    C12 #15       1    H2 #16        5
 H3 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H101 #21     21    H111 #22      5    H112 #23      5    H113 #24      5
 H121 #25      5    H122 #26      5    H123 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     O3 #3       O=CR   C1 #4       CR  
 C2 #5       CR3R   C3 #6       CR3R   C4 #7       C=OR   C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CR     C12 #15     CR     H2 #16      HC  
 H3 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H101 #21    HOR    H111 #22    HC     H112 #23    HC     H113 #24    HC  
 H121 #25    HC     H122 #26    HC     H123 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.680    O2 #2     -0.296    O3 #3     -0.570    C1 #4      0.518
 C2 #5     -0.047    C3 #6      0.048    C4 #7      0.484    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.150    C8 #11    -0.143    C9 #12    -0.143
 C10 #13    0.086    C11 #14    0.000    C12 #15    0.143    H2 #16     0.100
 H3 #17     0.100    H5 #18     0.150    H6 #19     0.150    H7 #20     0.150
 H101 #21   0.400    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H121 #25   0.000    H122 #26   0.000    H123 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H2 #16     0.000
 H3 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H101 #21   0.000    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H121 #25   0.000    H122 #26   0.000    H123 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     62.58536
 
 Bond Stretching          4.44631
 Angle Bending            4.14799
 Out-of-Plane Bending     0.03832
 Stretch-Bend             1.09481
 Bond Torsion
     Rotatable Bonds      1.96132
     Ring Bonds           6.27616
     Total Torsion        8.23749
 Nonbonded
     vdW Repulsion       62.14197
     vdW Attraction     -32.78995
     Net vdW             29.35203
 Electrostatic           15.26841
 
     RMS gradient =  3.12E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4          6    1     0      1.426    1.418    0.008     0.021     5.047
 O1 #1      H101 #21       6   21     0      0.975    0.972    0.003     0.005     7.794
 O2 #2      C2 #5          6   22     0      1.436    1.433    0.003     0.002     4.556
 O2 #2      C3 #6          6   22     0      1.446    1.433    0.013     0.054     4.556
 O3 #3      C4 #7          7    3     0      1.224    1.222    0.002     0.002    12.950
 C1 #4      C2 #5          1   22     0      1.507    1.482    0.025     0.181     4.286
 C1 #4      C9 #12         1   37     0      1.537    1.486    0.051     0.853     4.957
 C1 #4      C11 #14        1    1     0      1.536    1.508    0.028     0.234     4.258
 C2 #5      C3 #6         22   22     0      1.492    1.499   -0.007     0.016     3.969
 C2 #5      H2 #16        22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #6      C4 #7         22    3     0      1.471    1.465    0.006     0.011     4.593
 C3 #6      H3 #17        22    5     0      1.083    1.082    0.001     0.000     5.191
 C4 #7      C10 #13        3   37     1      1.485    1.457    0.028     0.244     4.488
 C5 #8      C6 #9         37   37     0      1.387    1.374    0.013     0.064     5.573
 C5 #8      C10 #13       37   37     0      1.403    1.374    0.029     0.311     5.573
 C5 #8      H5 #18        37    5     0      1.089    1.084    0.005     0.009     5.306
 C6 #9      C7 #10        37   37     0      1.390    1.374    0.016     0.104     5.573
 C6 #9      H6 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #10     C8 #11        37   37     0      1.410    1.374    0.036     0.486     5.573
 C7 #10     H7 #20        37    5     0      1.089    1.084    0.005     0.011     5.306
 C8 #11     C9 #12        37   37     0      1.424    1.374    0.050     0.906     5.573
 C8 #11     C12 #15       37    1     0      1.509    1.486    0.023     0.187     4.957
 C9 #12     C10 #13       37   37     0      1.419    1.374    0.045     0.729     5.573
 C11 #14    H111 #22       1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #14    H112 #23       1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #14    H113 #24       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #15    H121 #25       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H122 #26       1    5     0      1.092    1.093   -0.001     0.001     4.766
 C12 #15    H123 #27       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     4.4463


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H101   1    6   21    0     105.893    106.503     -0.610      0.006      0.793
 C2   O2 #2      C3    22    6   22    3      62.348     58.680      3.668      0.070      0.242
 O1   C1 #4      C2     6    1   22    0     105.492    108.913     -3.421      0.338      1.287
 O1   C1 #4      C9     6    1   37    0     110.710    107.978      2.732      0.141      0.878
 O1   C1 #4      C11    6    1    1    0     108.452    108.133      0.319      0.002      0.992
 C2   C1 #4      C9    22    1   37    0     113.878    108.586      5.292      0.613      1.037
 C2   C1 #4      C11   22    1    1    0     108.337    110.125     -1.788      0.071      1.001
 C9   C1 #4      C11   37    1    1    0     109.763    108.617      1.146      0.022      0.756
 O2   C2 #5      C1     6   22    1    0     116.025    113.545      2.480      0.156      1.179
 O2   C2 #5      C3     6   22   22    3      59.167     60.711     -1.544      0.011      0.205
 O2   C2 #5      H2     6   22    5    0     116.944    117.836     -0.892      0.012      0.683
 C1   C2 #5      C3     1   22   22    0     120.700    118.246      2.454      0.113      0.871
 C1   C2 #5      H2     1   22    5    0     113.692    111.788      1.904      0.047      0.604
 C3   C2 #5      H2    22   22    5    0     119.357    117.875      1.482      0.028      0.583
 O2   C3 #6      C2     6   22   22    3      58.485     60.711     -2.226      0.023      0.205
 O2   C3 #6      C4     6   22    3    0     114.844    113.646      1.198      0.037      1.184
 O2   C3 #6      H3     6   22    5    0     117.161    117.836     -0.675      0.007      0.683
 C2   C3 #6      C4    22   22    3    0     119.075    119.252     -0.177      0.001      0.861
 C2   C3 #6      H3    22   22    5    0     118.311    117.875      0.436      0.002      0.583
 C4   C3 #6      H3     3   22    5    0     116.256    116.738     -0.482      0.003      0.559
 O3   C4 #7      C3     7    3   22    0     120.151    121.851     -1.700      0.070      1.093
 O3   C4 #7      C10    7    3   37    1     122.209    119.968      2.241      0.080      0.734
 C3   C4 #7      C10   22    3   37    1     117.640    114.995      2.645      0.141      0.940
 C6   C5 #8      C10   37   37   37    0     120.183    119.977      0.206      0.001      0.669
 C6   C5 #8      H5    37   37    5    0     119.381    120.571     -1.190      0.018      0.563
 C10  C5 #8      H5    37   37    5    0     120.430    120.571     -0.141      0.000      0.563
 C5   C6 #9      C7    37   37   37    0     119.528    119.977     -0.449      0.003      0.669
 C5   C6 #9      H6    37   37    5    0     120.208    120.571     -0.363      0.002      0.563
 C7   C6 #9      H6    37   37    5    0     120.262    120.571     -0.309      0.001      0.563
 C6   C7 #10     C8    37   37   37    0     121.462    119.977      1.485      0.032      0.669
 C6   C7 #10     H7    37   37    5    0     118.368    120.571     -2.203      0.061      0.563
 C8   C7 #10     H7    37   37    5    0     120.170    120.571     -0.401      0.002      0.563
 C7   C8 #11     C9    37   37   37    0     119.804    119.977     -0.173      0.000      0.669
 C7   C8 #11     C12   37   37    1    0     116.532    120.419     -3.887      0.273      0.803
 C9   C8 #11     C12   37   37    1    0     123.632    120.419      3.213      0.178      0.803
 C1   C9 #12     C8     1   37   37    0     122.384    120.419      1.965      0.067      0.803
 C1   C9 #12     C10    1   37   37    0     120.146    120.419     -0.273      0.001      0.803
 C8   C9 #12     C10   37   37   37    0     117.371    119.977     -2.606      0.101      0.669
 C4   C10 #13    C5     3   37   37    1     116.599    114.475      2.124      0.078      0.798
 C4   C10 #13    C9     3   37   37    1     121.747    114.475      7.272      0.878      0.798
 C5   C10 #13    C9    37   37   37    0     121.637    119.977      1.660      0.040      0.669
 C1   C11 #14    H111   1    1    5    0     112.395    110.549      1.846      0.047      0.636
 C1   C11 #14    H112   1    1    5    0     110.789    110.549      0.240      0.001      0.636
 C1   C11 #14    H113   1    1    5    0     111.496    110.549      0.947      0.012      0.636
 H111 C11 #14    H112   5    1    5    0     106.220    108.836     -2.616      0.079      0.516
 H111 C11 #14    H113   5    1    5    0     107.785    108.836     -1.051      0.013      0.516
 H112 C11 #14    H113   5    1    5    0     107.899    108.836     -0.937      0.010      0.516
 C8   C12 #15    H121  37    1    5    0     110.096    109.491      0.605      0.005      0.627
 C8   C12 #15    H122  37    1    5    0     111.969    109.491      2.478      0.083      0.627
 C8   C12 #15    H123  37    1    5    0     111.206    109.491      1.715      0.040      0.627
 H121 C12 #15    H122   5    1    5    0     109.961    108.836      1.125      0.014      0.516
 H121 C12 #15    H123   5    1    5    0     107.430    108.836     -1.406      0.023      0.516
 H122 C12 #15    H123   5    1    5    0     106.010    108.836     -2.826      0.092      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.1480


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H101   1    6   21    0     105.893     -0.610      0.008     -0.003      0.256
 H101 O1 #1      C1    21    6    1    0     105.893     -0.610      0.003     -0.001      0.143
 C2   O2 #2      C3    22    6   22    5      62.348      3.668      0.003      0.007      0.300
 C3   O2 #2      C2    22    6   22    5      62.348      3.668      0.013      0.036      0.300
 O1   C1 #4      C2     6    1   22    0     105.492     -3.421      0.008     -0.020      0.300
 C2   C1 #4      O1    22    1    6    0     105.492     -3.421      0.025     -0.064      0.300
 O1   C1 #4      C9     6    1   37    0     110.710      2.732      0.008      0.016      0.310
 C9   C1 #4      O1    37    1    6    0     110.710      2.732      0.051      0.056      0.160
 O1   C1 #4      C11    6    1    1    0     108.452      0.319      0.008      0.003      0.417
 C11  C1 #4      O1     1    1    6    0     108.452      0.319      0.028      0.004      0.173
 C2   C1 #4      C9    22    1   37    0     113.878      5.292      0.025      0.099      0.300
 C9   C1 #4      C2    37    1   22    0     113.878      5.292      0.051      0.205      0.300
 C2   C1 #4      C11   22    1    1    0     108.337     -1.788      0.025     -0.034      0.300
 C11  C1 #4      C2     1    1   22    0     108.337     -1.788      0.028     -0.038      0.300
 C9   C1 #4      C11   37    1    1    0     109.763      1.146      0.051      0.039      0.260
 C11  C1 #4      C9     1    1   37    0     109.763      1.146      0.028      0.012      0.152
 O2   C2 #5      C1     6   22    1    0     116.025      2.480      0.003      0.005      0.300
 C1   C2 #5      O2     1   22    6    0     116.025      2.480      0.025      0.046      0.300
 O2   C2 #5      C3     6   22   22    5      59.167     -1.544      0.003     -0.003      0.300
 C3   C2 #5      O2    22   22    6    5      59.167     -1.544     -0.007      0.009      0.300
 O2   C2 #5      H2     6   22    5    0     116.944     -0.892      0.003     -0.002      0.300
 H2   C2 #5      O2     5   22    6    0     116.944     -0.892      0.000      0.000      0.100
 C1   C2 #5      C3     1   22   22    0     120.700      2.454      0.025      0.031      0.199
 C3   C2 #5      C1    22   22    1    0     120.700      2.454     -0.007     -0.002      0.039
 C1   C2 #5      H2     1   22    5    0     113.692      1.904      0.025      0.008      0.067
 H2   C2 #5      C1     5   22    1    0     113.692      1.904      0.000      0.000      0.174
 C3   C2 #5      H2    22   22    5    0     119.357      1.482     -0.007     -0.003      0.108
 H2   C2 #5      C3     5   22   22    0     119.357      1.482      0.000      0.000      0.181
 O2   C3 #6      C2     6   22   22    5      58.485     -2.226      0.013     -0.022      0.300
 C2   C3 #6      O2    22   22    6    5      58.485     -2.226     -0.007      0.012      0.300
 O2   C3 #6      C4     6   22    3    0     114.844      1.198      0.013      0.012      0.300
 C4   C3 #6      O2     3   22    6    0     114.844      1.198      0.006      0.005      0.300
 O2   C3 #6      H3     6   22    5    0     117.161     -0.675      0.013     -0.007      0.300
 H3   C3 #6      O2     5   22    6    0     117.161     -0.675      0.001      0.000      0.100
 C2   C3 #6      C4    22   22    3    0     119.075     -0.177     -0.007      0.001      0.300
 C4   C3 #6      C2     3   22   22    0     119.075     -0.177      0.006     -0.001      0.300
 C2   C3 #6      H3    22   22    5    0     118.311      0.436     -0.007     -0.001      0.108
 H3   C3 #6      C2     5   22   22    0     118.311      0.436      0.001      0.000      0.181
 C4   C3 #6      H3     3   22    5    0     116.256     -0.482      0.006     -0.002      0.300
 H3   C3 #6      C4     5   22    3    0     116.256     -0.482      0.001      0.000      0.100
 O3   C4 #7      C3     7    3   22    0     120.151     -1.700      0.002     -0.002      0.300
 C3   C4 #7      O3    22    3    7    0     120.151     -1.700      0.006     -0.007      0.300
 O3   C4 #7      C10    7    3   37    2     122.209      2.241      0.002      0.006      0.707
 C10  C4 #7      O3    37    3    7    2     122.209      2.241      0.028      0.001      0.007
 C3   C4 #7      C10   22    3   37    2     117.640      2.645      0.006      0.011      0.300
 C10  C4 #7      C3    37    3   22    2     117.640      2.645      0.028      0.056      0.300
 C6   C5 #8      C10   37   37   37    0     120.183      0.206      0.013     -0.003     -0.411
 C10  C5 #8      C6    37   37   37    0     120.183      0.206      0.029     -0.006     -0.411
 C6   C5 #8      H5    37   37    5    0     119.381     -1.190      0.013     -0.010      0.250
 H5   C5 #8      C6     5   37   37    0     119.381     -1.190      0.005     -0.004      0.279
 C10  C5 #8      H5    37   37    5    0     120.430     -0.141      0.029     -0.003      0.250
 H5   C5 #8      C10    5   37   37    0     120.430     -0.141      0.005      0.000      0.279
 C5   C6 #9      C7    37   37   37    0     119.528     -0.449      0.013      0.006     -0.411
 C7   C6 #9      C5    37   37   37    0     119.528     -0.449      0.016      0.008     -0.411
 C5   C6 #9      H6    37   37    5    0     120.208     -0.363      0.013     -0.003      0.250
 H6   C6 #9      C5     5   37   37    0     120.208     -0.363      0.003     -0.001      0.279
 C7   C6 #9      H6    37   37    5    0     120.262     -0.309      0.016     -0.003      0.250
 H6   C6 #9      C7     5   37   37    0     120.262     -0.309      0.003     -0.001      0.279
 C6   C7 #10     C8    37   37   37    0     121.462      1.485      0.016     -0.025     -0.411
 C8   C7 #10     C6    37   37   37    0     121.462      1.485      0.036     -0.055     -0.411
 C6   C7 #10     H7    37   37    5    0     118.368     -2.203      0.016     -0.023      0.250
 H7   C7 #10     C6     5   37   37    0     118.368     -2.203      0.005     -0.008      0.279
 C8   C7 #10     H7    37   37    5    0     120.170     -0.401      0.036     -0.009      0.250
 H7   C7 #10     C8     5   37   37    0     120.170     -0.401      0.005     -0.002      0.279
 C7   C8 #11     C9    37   37   37    0     119.804     -0.173      0.036      0.006     -0.411
 C9   C8 #11     C7    37   37   37    0     119.804     -0.173      0.050      0.009     -0.411
 C7   C8 #11     C12   37   37    1    0     116.532     -3.887      0.036     -0.110      0.311
 C12  C8 #11     C7     1   37   37    0     116.532     -3.887      0.023     -0.111      0.485
 C9   C8 #11     C12   37   37    1    0     123.632      3.213      0.050      0.125      0.311
 C12  C8 #11     C9     1   37   37    0     123.632      3.213      0.023      0.092      0.485
 C1   C9 #12     C8     1   37   37    0     122.384      1.965      0.051      0.123      0.485
 C8   C9 #12     C1    37   37    1    0     122.384      1.965      0.050      0.077      0.311
 C1   C9 #12     C10    1   37   37    0     120.146     -0.273      0.051     -0.017      0.485
 C10  C9 #12     C1    37   37    1    0     120.146     -0.273      0.045     -0.010      0.311
 C8   C9 #12     C10   37   37   37    0     117.371     -2.606      0.050      0.134     -0.411
 C10  C9 #12     C8    37   37   37    0     117.371     -2.606      0.045      0.120     -0.411
 C4   C10 #13    C5     3   37   37    1     116.599      2.124      0.028      0.027      0.179
 C5   C10 #13    C4    37   37    3    1     116.599      2.124      0.029      0.033      0.217
 C4   C10 #13    C9     3   37   37    1     121.747      7.272      0.028      0.092      0.179
 C9   C10 #13    C4    37   37    3    1     121.747      7.272      0.045      0.177      0.217
 C5   C10 #13    C9    37   37   37    0     121.637      1.660      0.029     -0.049     -0.411
 C9   C10 #13    C5    37   37   37    0     121.637      1.660      0.045     -0.076     -0.411
 C1   C11 #14    H111   1    1    5    0     112.395      1.846      0.028      0.030      0.227
 H111 C11 #14    C1     5    1    1    0     112.395      1.846      0.001      0.000      0.070
 C1   C11 #14    H112   1    1    5    0     110.789      0.240      0.028      0.004      0.227
 H112 C11 #14    C1     5    1    1    0     110.789      0.240      0.004      0.000      0.070
 C1   C11 #14    H113   1    1    5    0     111.496      0.947      0.028      0.015      0.227
 H113 C11 #14    C1     5    1    1    0     111.496      0.947      0.003      0.001      0.070
 H111 C11 #14    H112   5    1    5    0     106.220     -2.616      0.001     -0.001      0.115
 H112 C11 #14    H111   5    1    5    0     106.220     -2.616      0.004     -0.003      0.115
 H111 C11 #14    H113   5    1    5    0     107.785     -1.051      0.001      0.000      0.115
 H113 C11 #14    H111   5    1    5    0     107.785     -1.051      0.003     -0.001      0.115
 H112 C11 #14    H113   5    1    5    0     107.899     -0.937      0.004     -0.001      0.115
 H113 C11 #14    H112   5    1    5    0     107.899     -0.937      0.003     -0.001      0.115
 C8   C12 #15    H121  37    1    5    0     110.096      0.605      0.023      0.010      0.287
 H121 C12 #15    C8     5    1   37    0     110.096      0.605      0.001      0.000      0.074
 C8   C12 #15    H122  37    1    5    0     111.969      2.478      0.023      0.042      0.287
 H122 C12 #15    C8     5    1   37    0     111.969      2.478     -0.001     -0.001      0.074
 C8   C12 #15    H123  37    1    5    0     111.206      1.715      0.023      0.029      0.287
 H123 C12 #15    C8     5    1   37    0     111.206      1.715      0.003      0.001      0.074
 H121 C12 #15    H122   5    1    5    0     109.961      1.125      0.001      0.000      0.115
 H122 C12 #15    H121   5    1    5    0     109.961      1.125     -0.001      0.000      0.115
 H121 C12 #15    H123   5    1    5    0     107.430     -1.406      0.001     -0.001      0.115
 H123 C12 #15    H121   5    1    5    0     107.430     -1.406      0.003     -0.001      0.115
 H122 C12 #15    H123   5    1    5    0     106.010     -2.826     -0.001      0.001      0.115
 H123 C12 #15    H122   5    1    5    0     106.010     -2.826      0.003     -0.003      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0948


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   C4   C3   C10 #13        7  3 22 37         0.203       0.000      0.130
 O3   C4   C10  C3 #6          7  3 37 22        -0.208       0.000      0.130
 C3   C4   C10  O3 #3         22  3 37  7         0.198       0.000      0.130
 C6   C5   C10  H5 #18        37 37 37  5        -0.770       0.000      0.015
 C6   C5   H5   C10 #13       37 37  5 37         0.764       0.000      0.015
 C10  C5   H5   C6 #9         37 37  5 37        -0.772       0.000      0.015
 C5   C6   C7   H6 #19        37 37 37  5         0.417       0.000      0.015
 C5   C6   H6   C7 #10        37 37  5 37        -0.420       0.000      0.015
 C7   C6   H6   C5 #8         37 37  5 37         0.420       0.000      0.015
 C6   C7   C8   H7 #20        37 37 37  5        -0.295       0.000      0.015
 C6   C7   H7   C8 #11        37 37  5 37         0.286       0.000      0.015
 C8   C7   H7   C6 #9         37 37  5 37        -0.291       0.000      0.015
 C7   C8   C9   C12 #15       37 37 37  1         1.791       0.003      0.040
 C7   C8   C12  C9 #12        37 37  1 37        -1.737       0.003      0.040
 C9   C8   C12  C7 #10        37 37  1 37         1.867       0.003      0.040
 C1   C9   C8   C10 #13        1 37 37 37        -3.208       0.009      0.040
 C1   C9   C10  C8 #11         1 37 37 37         3.132       0.009      0.040
 C8   C9   C10  C1 #4         37 37 37  1        -3.050       0.008      0.040
 C4   C10  C5   C9 #12         3 37 37 37        -1.220       0.001      0.027
 C4   C10  C9   C5 #8          3 37 37 37         1.283       0.001      0.027
 C5   C10  C9   C4 #7         37 37 37  3        -1.282       0.001      0.027

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0383


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      C2 #5      O2        6   1  22   6     0      75.405     0.036   0.000   0.000   0.236
 O1   C1 #4      C2 #5      C3        6   1  22  22     0     143.478     0.158   0.000   0.000   0.236
 O1   C1 #4      C2 #5      H2        6   1  22   5     0     -64.494     0.003   0.000   0.000   0.236
 O1   C1 #4      C9 #12     C8        6   1  37  37     0      40.688     0.035   0.000   0.000   0.150
 O1   C1 #4      C9 #12     C10       6   1  37  37     0    -143.022     0.102   0.000   0.000   0.150
 O1   C1 #4      C11 #14    H111      6   1   1   5     0     -62.934     0.376  -0.654   1.072   0.279
 O1   C1 #4      C11 #14    H112      6   1   1   5     0      55.724     0.224  -0.654   1.072   0.279
 O1   C1 #4      C11 #14    H113      6   1   1   5     0     175.912     0.008  -0.654   1.072   0.279
 O2   C2 #5      C1 #4      C9        6  22   1  37     0     -46.197     0.029   0.000   0.000   0.236
 O2   C2 #5      C1 #4      C11       6  22   1   1     0    -168.627     0.020   0.000   0.000   0.236
 O2   C2 #5      C3 #6      C4        6  22  22   3     0     102.883     0.192   0.000   0.000   0.236
 O2   C2 #5      C3 #6      H3        6  22  22   5     0    -106.136     0.206   0.000   0.000   0.236
 O2   C3 #6      C2 #5      C1        6  22  22   1     0    -103.878     0.196   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H2        6  22  22   5     0     105.647     0.204   0.000   0.000   0.236
 O2   C3 #6      C4 #7      O3        6  22   3   7     0    -132.176     0.580   0.000   0.400   0.400
 O2   C3 #6      C4 #7      C10       6  22   3  37     2      47.595     0.000   0.000   0.000   0.000
 O3   C4 #7      C3 #6      C2        7   3  22  22     0     161.506     0.127   0.000   0.400   0.400
 O3   C4 #7      C3 #6      H3        7   3  22   5     0       9.944     0.385   0.000   0.400   0.400
 O3   C4 #7      C10 #13    C5        7   3  37  37     1      17.799     0.211   0.000   2.256   0.000
 O3   C4 #7      C10 #13    C9        7   3  37  37     1    -163.636     0.179   0.000   2.256   0.000
 C1   C2 #5      O2 #2      C3        1  22   6  22     0     111.730     0.207   0.000   0.000   0.217
 C1   C2 #5      C3 #6      C4        1  22  22   3     0      -0.994     0.236   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H3        1  22  22   5     0     149.987     0.118   0.000   0.000   0.236
 C1   C9 #12     C8 #11     C7        1  37  37  37     0     176.849     0.021   0.000   7.000   0.000
 C1   C9 #12     C8 #11     C12       1  37  37   1     0      -5.303     0.060   0.000   7.000   0.000
 C1   C9 #12     C10 #13    C4        1  37  37   3     0       5.707     0.069   0.000   7.000   0.000
 C1   C9 #12     C10 #13    C5        1  37  37  37     0    -175.800     0.038   0.000   7.000   0.000
 C2   O2 #2      C3 #6      C4       22   6  22   3     0    -110.138     0.203   0.000   0.000   0.217
 C2   O2 #2      C3 #6      H3       22   6  22   5     0     108.099     0.197   0.000   0.000   0.217
 C2   C1 #4      O1 #1      H101     22   1   6  21     0     -64.980     0.003   0.000   0.000   0.200
 C2   C1 #4      C9 #12     C8       22   1  37  37     0     159.350     0.053   0.000   0.000   0.200
 C2   C1 #4      C9 #12     C10      22   1  37  37     0     -24.360     0.129   0.000   0.000   0.200
 C2   C1 #4      C11 #14    H111     22   1   1   5     0    -176.965     0.002   0.000   0.000   0.300
 C2   C1 #4      C11 #14    H112     22   1   1   5     0     -58.306     0.001   0.000   0.000   0.300
 C2   C1 #4      C11 #14    H113     22   1   1   5     0      61.881     0.001   0.000   0.000   0.300
 C2   C3 #6      C4 #7      C10      22  22   3  37     2     -18.724     0.000   0.000   0.000   0.000
 C3   O2 #2      C2 #5      H2       22   6  22   5     0    -109.698     0.202   0.000   0.000   0.217
 C3   C2 #5      C1 #4      C9       22  22   1  37     0      21.876     0.167   0.000   0.000   0.236
 C3   C2 #5      C1 #4      C11      22  22   1   1     0    -100.554     0.180   0.000   0.000   0.236
 C3   C4 #7      C10 #13    C5       22   3  37  37     1    -161.967     0.240   0.000   2.500   0.000
 C3   C4 #7      C10 #13    C9       22   3  37  37     1      16.598     0.204   0.000   2.500   0.000
 C4   C3 #6      C2 #5      H2        3  22  22   5     0    -151.470     0.109   0.000   0.000   0.236
 C4   C10 #13    C5 #8      C6        3  37  37  37     0     177.561     0.013   0.000   7.000   0.000
 C4   C10 #13    C5 #8      H5        3  37  37   5     0      -1.546     0.005   0.000   7.000   0.000
 C4   C10 #13    C9 #12     C8        3  37  37  37     0    -177.821     0.010   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0       0.985     0.002   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H7       37  37  37   5     0    -179.351     0.001   0.000   7.000   0.000
 C5   C10 #13    C9 #12     C8       37  37  37  37     0       0.672     0.001   0.000   7.000   0.000
 C6   C5 #8      C10 #13    C9       37  37  37  37     0      -1.006     0.002   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0      -1.304     0.004   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C12      37  37  37   1     0    -179.302     0.001   0.000   7.000   0.000
 C7   C6 #9      C5 #8      C10      37  37  37  37     0       0.167     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      H5       37  37  37   5     0     179.283     0.001   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0       0.462     0.000   0.000   7.000   0.000
 C7   C8 #11     C12 #15    H121     37  37   1   5     0     102.820    -0.082   0.000  -0.420   0.391
 C7   C8 #11     C12 #15    H122     37  37   1   5     0    -134.526     0.124   0.000  -0.420   0.391
 C7   C8 #11     C12 #15    H123     37  37   1   5     0     -16.133     0.293   0.000  -0.420   0.391
 C8   C7 #10     C6 #9      H6       37  37  37   5     0    -179.497     0.001   0.000   7.000   0.000
 C8   C9 #12     C1 #4      C11      37  37   1   1     0     -79.007     0.433   0.000   0.449   0.000
 C9   C1 #4      O1 #1      H101     37   1   6  21     0      58.652     1.503   0.712   1.320  -0.507
 C9   C1 #4      C2 #5      H2       37   1  22   5     0     173.904     0.006   0.000   0.000   0.236
 C9   C1 #4      C11 #14    H111     37   1   1   5     0      58.131     0.001   0.000   0.000   0.389
 C9   C1 #4      C11 #14    H112     37   1   1   5     0     176.789     0.003   0.000   0.000   0.389
 C9   C1 #4      C11 #14    H113     37   1   1   5     0     -63.023     0.002   0.000   0.000   0.389
 C9   C8 #11     C7 #10     H7       37  37  37   5     0     179.038     0.002   0.000   7.000   0.000
 C9   C8 #11     C12 #15    H121     37  37   1   5     0     -75.093    -0.334   0.000  -0.420   0.391
 C9   C8 #11     C12 #15    H122     37  37   1   5     0      47.561    -0.189   0.000  -0.420   0.391
 C9   C8 #11     C12 #15    H123     37  37   1   5     0     165.954     0.026   0.000  -0.420   0.391
 C9   C10 #13    C5 #8      H5       37  37  37   5     0     179.888     0.000   0.000   7.000   0.000
 C10  C4 #7      C3 #6      H3       37   3  22   5     2    -170.286     0.000   0.000   0.000   0.000
 C10  C5 #8      C6 #9      H6       37  37  37   5     0    -179.351     0.001   0.000   7.000   0.000
 C10  C9 #12     C1 #4      C11      37  37   1   1     0      97.283     0.442   0.000   0.449   0.000
 C10  C9 #12     C8 #11     C12      37  37  37   1     0     178.310     0.006   0.000   7.000   0.000
 C11  C1 #4      O1 #1      H101      1   1   6  21     0     179.130     0.000   0.000   0.270   0.237
 C11  C1 #4      C2 #5      H2        1   1  22   5     0      51.474     0.012   0.000   0.000   0.236
 C12  C8 #11     C7 #10     H7        1  37  37   5     0       1.040     0.002   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  22  22   5     0      -0.489     0.236   0.000   0.000   0.236
 H5   C5 #8      C6 #9      H6        5  37  37   5     0      -0.235     0.000   0.000   7.000   0.000
 H6   C6 #9      C7 #10     H7        5  37  37   5     0       0.167     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.2375


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    46.582    29.352    62.142   -32.790    15.268     1.961

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.999    0.151    0.614   -0.463   16.439  3.558  0.076 
 O3 #3      O2 #2       3.458   -0.075    0.098   -0.173   11.979  3.526  0.076 
 C1 #4      O3 #3       4.163   -0.050    0.017   -0.067  -23.294  3.747  0.067 
 C2 #5      O3 #3       3.651   -0.063    0.101   -0.164    1.803  3.776  0.066 
 C3 #6      O1 #1       3.658   -0.063    0.108   -0.172   -2.192  3.799  0.067 
 C4 #7      O1 #1       4.201   -0.051    0.018   -0.069  -25.696  3.799  0.067 
 C4 #7      C1 #4       2.976    1.033    1.897   -0.864   20.648  3.961  0.068 
 C5 #8      O2 #2       4.178   -0.056    0.029   -0.085    3.487  3.936  0.063 
 C5 #8      O3 #3       2.796    1.724    2.797   -1.072    7.481  3.916  0.061 
 C5 #8      C1 #4       3.863   -0.058    0.131   -0.188   -4.950  4.075  0.067 
 C5 #8      C2 #5       4.309   -0.061    0.035   -0.096    0.537  4.095  0.067 
 C5 #8      C3 #6       3.767   -0.040    0.190   -0.231   -0.470  4.095  0.067 
 C6 #9      O3 #3       4.180   -0.053    0.026   -0.079    6.712  3.916  0.061 
 C6 #9      C1 #4       4.380   -0.057    0.026   -0.083   -5.831  4.075  0.067 
 C6 #9      C4 #7       3.745   -0.035    0.205   -0.240   -4.762  4.095  0.067 
 C7 #10     O1 #1       4.316   -0.050    0.019   -0.068    7.758  3.936  0.063 
 C7 #10     C1 #4       3.879   -0.059    0.124   -0.184   -4.930  4.075  0.067 
 C7 #10     C4 #7       4.260   -0.063    0.040   -0.103   -5.591  4.095  0.067 
 C8 #11     O1 #1       2.942    1.019    1.844   -0.825    8.122  3.936  0.063 
 C8 #11     O2 #2       4.196   -0.055    0.027   -0.082    3.322  3.936  0.063 
 C8 #11     C2 #5       3.862   -0.056    0.140   -0.196    0.429  4.095  0.067 
 C8 #11     C3 #6       4.348   -0.060    0.031   -0.090   -0.520  4.095  0.067 
 C8 #11     C4 #7       3.813   -0.049    0.164   -0.213   -4.476  4.095  0.067 
 C8 #11     C5 #8       2.810    3.757    5.547   -1.790    1.875  4.193  0.068 
 C9 #12     O2 #2       2.957    0.955    1.754   -0.799    3.518  3.936  0.063 
 C9 #12     O3 #3       3.639   -0.043    0.153   -0.197    5.523  3.916  0.061 
 C9 #12     C3 #6       2.938    1.798    2.943   -1.145   -0.574  4.095  0.067 
 C9 #12     C6 #9       2.844    3.332    4.990   -1.658    1.852  4.193  0.068 
 C10 #13    O1 #1       3.672   -0.047    0.150   -0.197   -3.923  3.936  0.063 
 C10 #13    O2 #2       2.963    0.927    1.714   -0.787   -2.109  3.936  0.063 
 C10 #13    C2 #5       2.916    1.959    3.161   -1.201   -0.340  4.095  0.067 
 C10 #13    C7 #10      2.777    4.208    6.135   -1.927   -1.139  4.193  0.068 
 C11 #14    O2 #2       3.787   -0.068    0.064   -0.132    0.000  3.771  0.068 
 C11 #14    C3 #6       3.468    0.028    0.350   -0.322    0.000  3.961  0.068 
 C11 #14    C4 #7       3.758   -0.059    0.132   -0.191    0.000  3.961  0.068 
 C11 #14    C5 #8       4.614   -0.046    0.013   -0.059    0.000  4.075  0.067 
 C11 #14    C7 #10      4.521   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C11 #14    C8 #11      3.290    0.336    0.870   -0.534    0.000  4.075  0.067 
 C11 #14    C10 #13     3.423    0.145    0.558   -0.414    0.000  4.075  0.067 
 C12 #15    O1 #1       2.801    1.200    2.131   -0.931  -11.367  3.771  0.068 
 C12 #15    C1 #4       3.086    0.565    1.224   -0.659    5.909  3.938  0.068 
 C12 #15    C2 #5       4.516   -0.045    0.012   -0.057   -0.491  3.961  0.068 
 C12 #15    C5 #8       4.316   -0.060    0.032   -0.091   -1.637  4.075  0.067 
 C12 #15    C6 #9       3.785   -0.047    0.168   -0.215   -1.398  4.075  0.067 
 C12 #15    C10 #13     3.849   -0.056    0.137   -0.193    0.790  4.075  0.067 
 C12 #15    C11 #14     3.542   -0.017    0.254   -0.270    0.000  3.938  0.068 
 H2 #16     O1 #1       2.663    0.206    0.504   -0.298   -6.243  3.325  0.035 
 H2 #16     C4 #7       3.488   -0.026    0.046   -0.072    3.406  3.633  0.027 
 H2 #16     C9 #12      3.508   -0.016    0.066   -0.082   -1.005  3.793  0.025 
 H2 #16     C10 #13     3.966   -0.023    0.014   -0.037    0.713  3.793  0.025 
 H2 #16     C11 #14     2.681    0.476    0.854   -0.377    0.000  3.599  0.028 
 H3 #17     O3 #3       2.572    0.299    0.649   -0.350   -5.415  3.280  0.036 
 H3 #17     C1 #4       3.525   -0.028    0.037   -0.064    3.612  3.599  0.028 
 H3 #17     C9 #12      3.990   -0.022    0.013   -0.035   -1.179  3.793  0.025 
 H3 #17     C10 #13     3.487   -0.014    0.071   -0.085    0.607  3.793  0.025 
 H3 #17     H2 #16      2.536    0.029    0.150   -0.121    0.963  2.970  0.022 
 H5 #18     O3 #3       2.491    0.477    0.907   -0.430  -11.174  3.280  0.036 
 H5 #18     C4 #7       2.648    0.612    1.037   -0.424    6.699  3.633  0.027 
 H5 #18     C7 #10      3.384   -0.002    0.102   -0.103   -1.632  3.793  0.025 
 H5 #18     C8 #11      3.899   -0.024    0.017   -0.041   -1.810  3.793  0.025 
 H5 #18     C9 #12      3.448   -0.011    0.081   -0.092   -1.533  3.793  0.025 
 H6 #19     C8 #11      3.426   -0.008    0.087   -0.095   -1.542  3.793  0.025 
 H6 #19     C9 #12      3.931   -0.023    0.016   -0.039   -1.795  3.793  0.025 
 H6 #19     C10 #13     3.405   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H6 #19     H5 #18      2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H7 #20     C5 #8       3.377   -0.001    0.104   -0.105   -1.635  3.793  0.025 
 H7 #20     C9 #12      3.442   -0.010    0.083   -0.093   -1.535  3.793  0.025 
 H7 #20     C10 #13     3.866   -0.024    0.019   -0.043    1.096  3.793  0.025 
 H7 #20     C12 #15     2.663    0.519    0.913   -0.394    1.976  3.599  0.028 
 H7 #20     H6 #19      2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H101 #21   C2 #5       2.495    0.456    0.856   -0.400   -1.840  3.299  0.033 
 H101 #21   C8 #11      3.031   -0.001    0.132   -0.133   -6.186  3.403  0.031 
 H101 #21   C9 #12      2.558    0.473    0.870   -0.397   -5.481  3.403  0.031 
 H101 #21   C10 #13     3.635   -0.027    0.013   -0.041    3.107  3.403  0.031 
 H101 #21   C11 #14     3.238   -0.033    0.038   -0.071    0.000  3.276  0.033 
 H101 #21   C12 #15     3.028   -0.022    0.089   -0.111    6.193  3.276  0.033 
 H111 #22   O1 #1       2.718    0.140    0.402   -0.261    0.000  3.325  0.035 
 H111 #22   C2 #5       3.442   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H111 #22   C8 #11      3.057    0.128    0.327   -0.199    0.000  3.793  0.025 
 H111 #22   C9 #12      2.773    0.529    0.902   -0.373    0.000  3.793  0.025 
 H111 #22   C10 #13     3.851   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H111 #22   C12 #15     2.997    0.075    0.260   -0.184    0.000  3.599  0.028 
 H112 #23   O1 #1       2.640    0.239    0.554   -0.316    0.000  3.325  0.035 
 H112 #23   C2 #5       2.705    0.471    0.842   -0.371    0.000  3.633  0.027 
 H112 #23   C3 #6       3.888   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H112 #23   C9 #12      3.477   -0.014    0.073   -0.087    0.000  3.793  0.025 
 H112 #23   H2 #16      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H113 #24   O1 #1       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H113 #24   C2 #5       2.744    0.390    0.728   -0.338    0.000  3.633  0.027 
 H113 #24   C3 #6       3.309   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H113 #24   C4 #7       3.400   -0.021    0.063   -0.085    0.000  3.633  0.027 
 H113 #24   C8 #11      3.712   -0.024    0.032   -0.057    0.000  3.793  0.025 
 H113 #24   C9 #12      2.799    0.470    0.821   -0.351    0.000  3.793  0.025 
 H113 #24   C10 #13     3.280    0.021    0.147   -0.127    0.000  3.793  0.025 
 H113 #24   H2 #16      3.014   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H121 #25   O1 #1       2.586    0.330    0.691   -0.360    0.000  3.325  0.035 
 H121 #25   C1 #4       3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H121 #25   C7 #10      3.090    0.105    0.291   -0.186    0.000  3.793  0.025 
 H121 #25   C9 #12      2.998    0.179    0.405   -0.226    0.000  3.793  0.025 
 H121 #25   H101 #21    2.548   -0.010    0.066   -0.077    0.000  2.792  0.021 
 H122 #26   O1 #1       2.598    0.307    0.656   -0.349    0.000  3.325  0.035 
 H122 #26   C1 #4       2.893    0.153    0.385   -0.232    0.000  3.599  0.028 
 H122 #26   C7 #10      3.301    0.015    0.136   -0.121    0.000  3.793  0.025 
 H122 #26   C9 #12      2.852    0.370    0.681   -0.311    0.000  3.793  0.025 
 H122 #26   C11 #14     2.919    0.130    0.349   -0.219    0.000  3.599  0.028 
 H122 #26   H111 #22    2.186    0.426    0.740   -0.313    0.000  2.970  0.022 
 H123 #27   C6 #9       3.953   -0.023    0.014   -0.038    0.000  3.793  0.025 
 H123 #27   C7 #10      2.567    1.235    1.844   -0.609    0.000  3.793  0.025 
 H123 #27   C9 #12      3.473   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H123 #27   H7 #20      2.290    0.229    0.462   -0.233    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUCHOX

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1         6    C10 #2        1    O3 #3         7    C2 #4         3
 O4 #5         7    C1 #6        22    C3 #7         1    C7 #8         3
 C4 #9         1    C5 #10       22    C9 #11        3    C6 #12       22
 C11 #13       1    O1 #14        7    C8 #15        1    H2 #16       21
 H61 #17       5    H62 #18       5    H31 #19       5    H32 #20       5
 H111 #21      5    H112 #22      5    H113 #23      5    H101 #24      5
 H102 #25      5    H103 #26      5    H81 #27       5    H82 #28       5
 H83 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OR     C10 #2      CR     O3 #3       O=CR   C2 #4       C=OR
 O4 #5       O=CR   C1 #6       CR3R   C3 #7       CR     C7 #8       C=OR
 C4 #9       CR     C5 #10      CR3R   C9 #11      C=OR   C6 #12      CR3R
 C11 #13     CR     O1 #14      O=CR   C8 #15      CR     H2 #16      HOR 
 H61 #17     HC     H62 #18     HC     H31 #19     HC     H32 #20     HC  
 H111 #21    HC     H112 #22    HC     H113 #23    HC     H101 #24    HC  
 H102 #25    HC     H103 #26    HC     H81 #27     HC     H82 #28     HC  
 H83 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.680    C10 #2     0.061    O3 #3     -0.570    C2 #4      0.509
 O4 #5     -0.570    C1 #6      0.000    C3 #7      0.061    C7 #8      0.509
 C4 #9      0.375    C5 #10    -0.095    C9 #11     0.509    C6 #12    -0.200
 C11 #13    0.000    O1 #14    -0.570    C8 #15     0.061    H2 #16     0.400
 H61 #17    0.100    H62 #18    0.100    H31 #19    0.000    H32 #20    0.000
 H111 #21   0.000    H112 #22   0.000    H113 #23   0.000    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H81 #27    0.000    H82 #28    0.000
 H83 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    C10 #2     0.000    O3 #3      0.000    C2 #4      0.000
 O4 #5      0.000    C1 #6      0.000    C3 #7      0.000    C7 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C9 #11     0.000    C6 #12     0.000
 C11 #13    0.000    O1 #14     0.000    C8 #15     0.000    H2 #16     0.000
 H61 #17    0.000    H62 #18    0.000    H31 #19    0.000    H32 #20    0.000
 H111 #21   0.000    H112 #22   0.000    H113 #23   0.000    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H81 #27    0.000    H82 #28    0.000
 H83 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.51668
 
 Bond Stretching          2.51898
 Angle Bending            8.06896
 Out-of-Plane Bending     0.05636
 Stretch-Bend            -1.09111
 Bond Torsion
     Rotatable Bonds      4.38177
     Ring Bonds          10.25236
     Total Torsion       14.63412
 Nonbonded
     vdW Repulsion       41.85001
     vdW Attraction     -30.02419
     Net vdW             11.82581
 Electrostatic          -23.49646
 
     RMS gradient =  2.36E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      C4 #9          6    1     0      1.427    1.418    0.009     0.029     5.047
 O2 #1      H2 #16         6   21     0      0.972    0.972    0.000     0.000     7.794
 C10 #2     C9 #11         1    3     0      1.503    1.492    0.011     0.035     4.190
 C10 #2     H101 #24       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #2     H102 #25       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C10 #2     H103 #26       1    5     0      1.093    1.093    0.000     0.000     4.766
 O3 #3      C7 #8          7    3     0      1.225    1.222    0.003     0.007    12.950
 C2 #4      C1 #6          3   22     0      1.488    1.465    0.023     0.162     4.593
 C2 #4      C3 #7          3    1     0      1.506    1.492    0.014     0.059     4.190
 C2 #4      O1 #14         3    7     0      1.220    1.222   -0.002     0.005    12.950
 O4 #5      C9 #11         7    3     0      1.227    1.222    0.005     0.027    12.950
 C1 #6      C5 #10        22   22     0      1.525    1.499    0.026     0.178     3.969
 C1 #6      C9 #11        22    3     0      1.496    1.465    0.031     0.305     4.593
 C1 #6      C6 #12        22   22     0      1.522    1.499    0.023     0.147     3.969
 C3 #7      C4 #9          1    1     0      1.546    1.508    0.038     0.410     4.258
 C3 #7      H31 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H32 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #8      C5 #10         3   22     0      1.494    1.465    0.029     0.266     4.593
 C7 #8      C8 #15         3    1     0      1.500    1.492    0.008     0.020     4.190
 C4 #9      C5 #10         1   22     0      1.527    1.482    0.045     0.576     4.286
 C4 #9      C11 #13        1    1     0      1.530    1.508    0.022     0.140     4.258
 C5 #10     C6 #12        22   22     0      1.521    1.499    0.022     0.131     3.969
 C6 #12     H61 #17       22    5     0      1.087    1.082    0.005     0.009     5.191
 C6 #12     H62 #18       22    5     0      1.084    1.082    0.002     0.002     5.191
 C11 #13    H111 #21       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #13    H112 #22       1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #13    H113 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H81 #27        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H82 #28        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H83 #29        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.5190


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   O2 #1      H2     1    6   21    0     109.654    106.503      3.151      0.169      0.793
 C9   C10 #2     H101   3    1    5    0     109.226    108.385      0.841      0.010      0.650
 C9   C10 #2     H102   3    1    5    0     109.533    108.385      1.148      0.019      0.650
 C9   C10 #2     H103   3    1    5    0     110.653    108.385      2.268      0.072      0.650
 H101 C10 #2     H102   5    1    5    0     109.475    108.836      0.639      0.005      0.516
 H101 C10 #2     H103   5    1    5    0     108.097    108.836     -0.739      0.006      0.516
 H102 C10 #2     H103   5    1    5    0     109.829    108.836      0.993      0.011      0.516
 C1   C2 #4      C3    22    3    1    0     110.785    115.001     -4.216      0.372      0.928
 C1   C2 #4      O1    22    3    7    0     123.370    121.851      1.519      0.055      1.093
 C3   C2 #4      O1     1    3    7    0     125.779    124.410      1.369      0.038      0.938
 C2   C1 #6      C5     3   22   22    0     107.113    119.252    -12.139      3.017      0.861
 C2   C1 #6      C9     3   22    3    0     120.012    122.977     -2.965      0.161      0.819
 C2   C1 #6      C6     3   22   22    0     116.754    119.252     -2.498      0.120      0.861
 C5   C1 #6      C9    22   22    3    0     120.026    119.252      0.774      0.011      0.861
 C5   C1 #6      C6    22   22   22    3      59.892     60.000     -0.108      0.000      0.171
 C9   C1 #6      C6     3   22   22    0     118.077    119.252     -1.175      0.026      0.861
 C2   C3 #7      C4     3    1    1    0     105.297    107.517     -2.220      0.085      0.777
 C2   C3 #7      H31    3    1    5    0     108.606    108.385      0.221      0.001      0.650
 C2   C3 #7      H32    3    1    5    0     109.087    108.385      0.702      0.007      0.650
 C4   C3 #7      H31    1    1    5    0     112.010    110.549      1.461      0.029      0.636
 C4   C3 #7      H32    1    1    5    0     112.589    110.549      2.040      0.057      0.636
 H31  C3 #7      H32    5    1    5    0     109.094    108.836      0.258      0.001      0.516
 O3   C7 #8      C5     7    3   22    0     119.550    121.851     -2.301      0.129      1.093
 O3   C7 #8      C8     7    3    1    0     123.781    124.410     -0.629      0.008      0.938
 C5   C7 #8      C8    22    3    1    0     116.669    115.001      1.668      0.056      0.928
 O2   C4 #9      C3     6    1    1    0     110.601    108.133      2.468      0.130      0.992
 O2   C4 #9      C5     6    1   22    0     108.586    108.913     -0.327      0.003      1.287
 O2   C4 #9      C11    6    1    1    0     107.053    108.133     -1.080      0.026      0.992
 C3   C4 #9      C5     1    1   22    0     107.379    110.125     -2.746      0.169      1.001
 C3   C4 #9      C11    1    1    1    0     109.899    109.608      0.291      0.002      0.851
 C5   C4 #9      C11   22    1    1    0     113.336    110.125      3.211      0.221      1.001
 C1   C5 #10     C7    22   22    3    0     119.004    119.252     -0.248      0.001      0.861
 C1   C5 #10     C4    22   22    1    0     107.651    118.246    -10.595      2.302      0.871
 C1   C5 #10     C6    22   22   22    3      59.976     60.000     -0.024      0.000      0.171
 C7   C5 #10     C4     3   22    1    0     118.869    121.424     -2.555      0.122      0.836
 C7   C5 #10     C6     3   22   22    0     117.749    119.252     -1.503      0.043      0.861
 C4   C5 #10     C6     1   22   22    0     118.978    118.246      0.732      0.010      0.871
 C10  C9 #11     O4     1    3    7    0     122.782    124.410     -1.628      0.055      0.938
 C10  C9 #11     C1     1    3   22    0     117.090    115.001      2.089      0.088      0.928
 O4   C9 #11     C1     7    3   22    0     120.126    121.851     -1.725      0.072      1.093
 C1   C6 #12     C5    22   22   22    3      60.132     60.000      0.132      0.000      0.171
 C1   C6 #12     H61   22   22    5    0     117.849    117.875     -0.026      0.000      0.583
 C1   C6 #12     H62   22   22    5    0     118.258    117.875      0.383      0.002      0.583
 C5   C6 #12     H61   22   22    5    0     119.013    117.875      1.138      0.016      0.583
 C5   C6 #12     H62   22   22    5    0     120.213    117.875      2.338      0.069      0.583
 H61  C6 #12     H62    5   22    5    0     112.206    114.938     -2.732      0.040      0.242
 C4   C11 #13    H111   1    1    5    0     111.308    110.549      0.759      0.008      0.636
 C4   C11 #13    H112   1    1    5    0     110.660    110.549      0.111      0.000      0.636
 C4   C11 #13    H113   1    1    5    0     111.805    110.549      1.256      0.022      0.636
 H111 C11 #13    H112   5    1    5    0     105.963    108.836     -2.873      0.095      0.516
 H111 C11 #13    H113   5    1    5    0     108.457    108.836     -0.379      0.002      0.516
 H112 C11 #13    H113   5    1    5    0     108.427    108.836     -0.409      0.002      0.516
 C7   C8 #15     H81    3    1    5    0     109.331    108.385      0.946      0.013      0.650
 C7   C8 #15     H82    3    1    5    0     110.287    108.385      1.902      0.051      0.650
 C7   C8 #15     H83    3    1    5    0     109.565    108.385      1.180      0.020      0.650
 H81  C8 #15     H82    5    1    5    0     108.272    108.836     -0.564      0.004      0.516
 H81  C8 #15     H83    5    1    5    0     109.468    108.836      0.632      0.005      0.516
 H82  C8 #15     H83    5    1    5    0     109.895    108.836      1.059      0.013      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.0690


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   O2 #1      H2     1    6   21    0     109.654      3.151      0.009      0.018      0.256
 H2   O2 #1      C4    21    6    1    0     109.654      3.151      0.000      0.000      0.143
 C9   C10 #2     H101   3    1    5    0     109.226      0.841      0.011      0.004      0.157
 H101 C10 #2     C9     5    1    3    0     109.226      0.841      0.001      0.000      0.115
 C9   C10 #2     H102   3    1    5    0     109.533      1.148      0.011      0.005      0.157
 H102 C10 #2     C9     5    1    3    0     109.533      1.148     -0.001      0.000      0.115
 C9   C10 #2     H103   3    1    5    0     110.653      2.268      0.011      0.010      0.157
 H103 C10 #2     C9     5    1    3    0     110.653      2.268      0.000      0.000      0.115
 H101 C10 #2     H102   5    1    5    0     109.475      0.639      0.001      0.000      0.115
 H102 C10 #2     H101   5    1    5    0     109.475      0.639     -0.001      0.000      0.115
 H101 C10 #2     H103   5    1    5    0     108.097     -0.739      0.001      0.000      0.115
 H103 C10 #2     H101   5    1    5    0     108.097     -0.739      0.000      0.000      0.115
 H102 C10 #2     H103   5    1    5    0     109.829      0.993     -0.001      0.000      0.115
 H103 C10 #2     H102   5    1    5    0     109.829      0.993      0.000      0.000      0.115
 C1   C2 #4      C3    22    3    1    0     110.785     -4.216      0.023     -0.072      0.300
 C3   C2 #4      C1     1    3   22    0     110.785     -4.216      0.014     -0.045      0.300
 C1   C2 #4      O1    22    3    7    0     123.370      1.519      0.023      0.026      0.300
 O1   C2 #4      C1     7    3   22    0     123.370      1.519     -0.002     -0.003      0.300
 C3   C2 #4      O1     1    3    7    0     125.779      1.369      0.014      0.008      0.154
 O1   C2 #4      C3     7    3    1    0     125.779      1.369     -0.002     -0.007      0.856
 C2   C1 #6      C5     3   22   22    0     107.113    -12.139      0.023     -0.207      0.300
 C5   C1 #6      C2    22   22    3    0     107.113    -12.139      0.026     -0.234      0.300
 C2   C1 #6      C9     3   22    3    0     120.012     -2.965      0.023     -0.051      0.300
 C9   C1 #6      C2     3   22    3    0     120.012     -2.965      0.031     -0.070      0.300
 C2   C1 #6      C6     3   22   22    0     116.754     -2.498      0.023     -0.043      0.300
 C6   C1 #6      C2    22   22    3    0     116.754     -2.498      0.023     -0.044      0.300
 C5   C1 #6      C9    22   22    3    0     120.026      0.774      0.026      0.015      0.300
 C9   C1 #6      C5     3   22   22    0     120.026      0.774      0.031      0.018      0.300
 C9   C1 #6      C6     3   22   22    0     118.077     -1.175      0.031     -0.028      0.300
 C6   C1 #6      C9    22   22    3    0     118.077     -1.175      0.023     -0.021      0.300
 C2   C3 #7      C4     3    1    1    0     105.297     -2.220      0.014     -0.007      0.092
 C4   C3 #7      C2     1    1    3    0     105.297     -2.220      0.038     -0.045      0.211
 C2   C3 #7      H31    3    1    5    0     108.606      0.221      0.014      0.001      0.157
 H31  C3 #7      C2     5    1    3    0     108.606      0.221      0.002      0.000      0.115
 C2   C3 #7      H32    3    1    5    0     109.087      0.702      0.014      0.004      0.157
 H32  C3 #7      C2     5    1    3    0     109.087      0.702      0.001      0.000      0.115
 C4   C3 #7      H31    1    1    5    0     112.010      1.461      0.038      0.032      0.227
 H31  C3 #7      C4     5    1    1    0     112.010      1.461      0.002      0.000      0.070
 C4   C3 #7      H32    1    1    5    0     112.589      2.040      0.038      0.044      0.227
 H32  C3 #7      C4     5    1    1    0     112.589      2.040      0.001      0.000      0.070
 H31  C3 #7      H32    5    1    5    0     109.094      0.258      0.002      0.000      0.115
 H32  C3 #7      H31    5    1    5    0     109.094      0.258      0.001      0.000      0.115
 O3   C7 #8      C5     7    3   22    0     119.550     -2.301      0.003     -0.005      0.300
 C5   C7 #8      O3    22    3    7    0     119.550     -2.301      0.029     -0.051      0.300
 O3   C7 #8      C8     7    3    1    0     123.781     -0.629      0.003     -0.004      0.856
 C8   C7 #8      O3     1    3    7    0     123.781     -0.629      0.008     -0.002      0.154
 C5   C7 #8      C8    22    3    1    0     116.669      1.668      0.029      0.037      0.300
 C8   C7 #8      C5     1    3   22    0     116.669      1.668      0.008      0.010      0.300
 O2   C4 #9      C3     6    1    1    0     110.601      2.468      0.009      0.023      0.417
 C3   C4 #9      O2     1    1    6    0     110.601      2.468      0.038      0.041      0.173
 O2   C4 #9      C5     6    1   22    0     108.586     -0.327      0.009     -0.002      0.300
 C5   C4 #9      O2    22    1    6    0     108.586     -0.327      0.045     -0.011      0.300
 O2   C4 #9      C11    6    1    1    0     107.053     -1.080      0.009     -0.010      0.417
 C11  C4 #9      O2     1    1    6    0     107.053     -1.080      0.022     -0.010      0.173
 C3   C4 #9      C5     1    1   22    0     107.379     -2.746      0.038     -0.079      0.300
 C5   C4 #9      C3    22    1    1    0     107.379     -2.746      0.045     -0.094      0.300
 C3   C4 #9      C11    1    1    1    0     109.899      0.291      0.038      0.006      0.206
 C11  C4 #9      C3     1    1    1    0     109.899      0.291      0.022      0.003      0.206
 C5   C4 #9      C11   22    1    1    0     113.336      3.211      0.045      0.109      0.300
 C11  C4 #9      C5     1    1   22    0     113.336      3.211      0.022      0.053      0.300
 C1   C5 #10     C7    22   22    3    0     119.004     -0.248      0.026     -0.005      0.300
 C7   C5 #10     C1     3   22   22    0     119.004     -0.248      0.029     -0.005      0.300
 C1   C5 #10     C4    22   22    1    0     107.651    -10.595      0.026     -0.027      0.039
 C4   C5 #10     C1     1   22   22    0     107.651    -10.595      0.045     -0.239      0.199
 C7   C5 #10     C4     3   22    1    0     118.869     -2.555      0.029     -0.056      0.300
 C4   C5 #10     C7     1   22    3    0     118.869     -2.555      0.045     -0.087      0.300
 C7   C5 #10     C6     3   22   22    0     117.749     -1.503      0.029     -0.033      0.300
 C6   C5 #10     C7    22   22    3    0     117.749     -1.503      0.022     -0.025      0.300
 C4   C5 #10     C6     1   22   22    0     118.978      0.732      0.045      0.017      0.199
 C6   C5 #10     C4    22   22    1    0     118.978      0.732      0.022      0.002      0.039
 C10  C9 #11     O4     1    3    7    0     122.782     -1.628      0.011     -0.007      0.154
 O4   C9 #11     C10    7    3    1    0     122.782     -1.628      0.005     -0.019      0.856
 C10  C9 #11     C1     1    3   22    0     117.090      2.089      0.011      0.017      0.300
 C1   C9 #11     C10   22    3    1    0     117.090      2.089      0.031      0.049      0.300
 O4   C9 #11     C1     7    3   22    0     120.126     -1.725      0.005     -0.007      0.300
 C1   C9 #11     O4    22    3    7    0     120.126     -1.725      0.031     -0.041      0.300
 C1   C6 #12     H61   22   22    5    0     117.849     -0.026      0.023      0.000      0.108
 H61  C6 #12     C1     5   22   22    0     117.849     -0.026      0.005      0.000      0.181
 C1   C6 #12     H62   22   22    5    0     118.258      0.383      0.023      0.002      0.108
 H62  C6 #12     C1     5   22   22    0     118.258      0.383      0.002      0.000      0.181
 C5   C6 #12     H61   22   22    5    0     119.013      1.138      0.022      0.007      0.108
 H61  C6 #12     C5     5   22   22    0     119.013      1.138      0.005      0.003      0.181
 C5   C6 #12     H62   22   22    5    0     120.213      2.338      0.022      0.014      0.108
 H62  C6 #12     C5     5   22   22    0     120.213      2.338      0.002      0.002      0.181
 H61  C6 #12     H62    5   22    5    0     112.206     -2.732      0.005     -0.009      0.254
 H62  C6 #12     H61    5   22    5    0     112.206     -2.732      0.002     -0.004      0.254
 C4   C11 #13    H111   1    1    5    0     111.308      0.759      0.022      0.009      0.227
 H111 C11 #13    C4     5    1    1    0     111.308      0.759      0.003      0.000      0.070
 C4   C11 #13    H112   1    1    5    0     110.660      0.111      0.022      0.001      0.227
 H112 C11 #13    C4     5    1    1    0     110.660      0.111      0.003      0.000      0.070
 C4   C11 #13    H113   1    1    5    0     111.805      1.256      0.022      0.016      0.227
 H113 C11 #13    C4     5    1    1    0     111.805      1.256      0.002      0.000      0.070
 H111 C11 #13    H112   5    1    5    0     105.963     -2.873      0.003     -0.002      0.115
 H112 C11 #13    H111   5    1    5    0     105.963     -2.873      0.003     -0.003      0.115
 H111 C11 #13    H113   5    1    5    0     108.457     -0.379      0.003      0.000      0.115
 H113 C11 #13    H111   5    1    5    0     108.457     -0.379      0.002      0.000      0.115
 H112 C11 #13    H113   5    1    5    0     108.427     -0.409      0.003      0.000      0.115
 H113 C11 #13    H112   5    1    5    0     108.427     -0.409      0.002      0.000      0.115
 C7   C8 #15     H81    3    1    5    0     109.331      0.946      0.008      0.003      0.157
 H81  C8 #15     C7     5    1    3    0     109.331      0.946      0.000      0.000      0.115
 C7   C8 #15     H82    3    1    5    0     110.287      1.902      0.008      0.006      0.157
 H82  C8 #15     C7     5    1    3    0     110.287      1.902      0.000      0.000      0.115
 C7   C8 #15     H83    3    1    5    0     109.565      1.180      0.008      0.004      0.157
 H83  C8 #15     C7     5    1    3    0     109.565      1.180     -0.001      0.000      0.115
 H81  C8 #15     H82    5    1    5    0     108.272     -0.564      0.000      0.000      0.115
 H82  C8 #15     H81    5    1    5    0     108.272     -0.564      0.000      0.000      0.115
 H81  C8 #15     H83    5    1    5    0     109.468      0.632      0.000      0.000      0.115
 H83  C8 #15     H81    5    1    5    0     109.468      0.632     -0.001      0.000      0.115
 H82  C8 #15     H83    5    1    5    0     109.895      1.059      0.000      0.000      0.115
 H83  C8 #15     H82    5    1    5    0     109.895      1.059     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0911


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   O1 #14        22  3  1  7        -2.328       0.015      0.130
 C1   C2   O1   C3 #7         22  3  7  1         2.607       0.019      0.130
 C3   C2   O1   C1 #6          1  3  7 22        -2.683       0.021      0.130
 O3   C7   C5   C8 #15         7  3 22  1        -0.081       0.000      0.130
 O3   C7   C8   C5 #10         7  3  1 22         0.085       0.000      0.130
 C5   C7   C8   O3 #3         22  3  1  7        -0.079       0.000      0.130
 C10  C9   O4   C1 #6          1  3  7 22        -0.347       0.000      0.130
 C10  C9   C1   O4 #5          1  3 22  7         0.327       0.000      0.130
 O4   C9   C1   C10 #2         7  3 22  1        -0.337       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0564


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O2   C4 #9      C3 #7      C2        6   1   1   3     0     131.695    -0.130  -0.679  -0.029   0.000
 O2   C4 #9      C3 #7      H31       6   1   1   5     0      13.833    -0.339  -0.654   1.072   0.279
 O2   C4 #9      C3 #7      H32       6   1   1   5     0    -109.556     0.993  -0.654   1.072   0.279
 O2   C4 #9      C5 #10     C1        6   1  22  22     0    -129.447     0.222   0.000   0.000   0.236
 O2   C4 #9      C5 #10     C7        6   1  22   3     0      91.400     0.127   0.000   0.000   0.236
 O2   C4 #9      C5 #10     C6        6   1  22  22     0     -64.534     0.003   0.000   0.000   0.236
 O2   C4 #9      C11 #13    H111      6   1   1   5     0     -56.444     0.239  -0.654   1.072   0.279
 O2   C4 #9      C11 #13    H112      6   1   1   5     0      61.108     0.337  -0.654   1.072   0.279
 O2   C4 #9      C11 #13    H113      6   1   1   5     0    -177.915     0.002  -0.654   1.072   0.279
 C10  C9 #11     C1 #6      C2        1   3  22   3     0     -40.058     0.000   0.000   0.000   0.000
 C10  C9 #11     C1 #6      C5        1   3  22  22     0      96.521     0.000   0.000   0.000   0.000
 C10  C9 #11     C1 #6      C6        1   3  22  22     0     166.133     0.000   0.000   0.000   0.000
 O3   C7 #8      C5 #10     C1        7   3  22  22     0     -52.493     0.267   0.000   0.400   0.400
 O3   C7 #8      C5 #10     C4        7   3  22   1     0      82.059     0.512   0.000   0.400   0.400
 O3   C7 #8      C5 #10     C6        7   3  22  22     0    -121.713     0.689   0.000   0.400   0.400
 O3   C7 #8      C8 #15     H81       7   3   1   5     0     -25.271     0.563   0.659  -1.407   0.308
 O3   C7 #8      C8 #15     H82       7   3   1   5     0    -144.212    -0.219   0.659  -1.407   0.308
 O3   C7 #8      C8 #15     H83       7   3   1   5     0      94.697    -0.904   0.659  -1.407   0.308
 C2   C1 #6      C5 #10     C7        3  22  22   3     0     141.409     0.169   0.000   0.000   0.236
 C2   C1 #6      C5 #10     C4        3  22  22   1     5       2.320     0.235   0.000   0.000   0.236
 C2   C1 #6      C5 #10     C6        3  22  22  22     0    -111.466     0.224   0.000   0.000   0.236
 C2   C1 #6      C9 #11     O4        3  22   3   7     0     139.564     0.472   0.000   0.400   0.400
 C2   C1 #6      C6 #12     C5        3  22  22  22     0      95.082     0.149   0.000   0.000   0.236
 C2   C1 #6      C6 #12     H61       3  22  22   5     0    -155.701     0.083   0.000   0.000   0.236
 C2   C1 #6      C6 #12     H62       3  22  22   5     0     -15.413     0.200   0.000   0.000   0.236
 C2   C3 #7      C4 #9      C5        3   1   1  22     5      13.372     1.478   0.200  -0.800   1.500
 C2   C3 #7      C4 #9      C11       3   1   1   1     0    -110.319     0.018   0.066  -0.156   0.143
 O4   C9 #11     C10 #2     H101      7   3   1   5     0      29.638     0.429   0.659  -1.407   0.308
 O4   C9 #11     C10 #2     H102      7   3   1   5     0     -90.256    -0.923   0.659  -1.407   0.308
 O4   C9 #11     C10 #2     H103      7   3   1   5     0     148.521    -0.169   0.659  -1.407   0.308
 O4   C9 #11     C1 #6      C5        7   3  22  22     0     -83.858     0.532   0.000   0.400   0.400
 O4   C9 #11     C1 #6      C6        7   3  22  22     0     -14.246     0.371   0.000   0.400   0.400
 C1   C2 #4      C3 #7      C4       22   3   1   1     5     -12.319     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #7      H31      22   3   1   5     0     107.816     0.633   0.000   0.400   0.300
 C1   C2 #4      C3 #7      H32      22   3   1   5     0    -133.385     0.476   0.000   0.400   0.300
 C1   C5 #10     C7 #8      C8       22  22   3   1     0     127.597     0.000   0.000   0.000   0.000
 C1   C5 #10     C4 #9      C3       22  22   1   1     5      -9.828     0.221   0.000   0.000   0.236
 C1   C5 #10     C4 #9      C11      22  22   1   1     0     111.735     0.225   0.000   0.000   0.236
 C1   C5 #10     C6 #12     H61      22  22  22   5     0    -107.308     0.211   0.000   0.000   0.236
 C1   C5 #10     C6 #12     H62      22  22  22   5     0     107.300     0.211   0.000   0.000   0.236
 C1   C9 #11     C10 #2     H101     22   3   1   5     0    -150.752     0.240   0.000   0.400   0.300
 C1   C9 #11     C10 #2     H102     22   3   1   5     0      89.355     0.545   0.000   0.400   0.300
 C1   C9 #11     C10 #2     H103     22   3   1   5     0     -31.868     0.247   0.000   0.400   0.300
 C1   C6 #12     C5 #10     C7       22  22  22   3     0     109.193     0.218   0.000   0.000   0.236
 C1   C6 #12     C5 #10     C4       22  22  22   1     0     -94.605     0.146   0.000   0.000   0.236
 C3   C2 #4      C1 #6      C5        1   3  22  22     5       6.404     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #6      C9        1   3  22   3     0     147.891     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #6      C6        1   3  22  22     0     -57.965     0.000   0.000   0.000   0.000
 C3   C4 #9      O2 #1      H2        1   1   6  21     0     -49.988     0.174   0.000   0.270   0.237
 C3   C4 #9      C5 #10     C7        1   1  22   3     0    -148.981     0.124   0.000   0.000   0.236
 C3   C4 #9      C5 #10     C6        1   1  22  22     0      55.084     0.004   0.000   0.000   0.236
 C3   C4 #9      C11 #13    H111      1   1   1   5     0    -176.606     0.000   0.639  -0.630   0.264
 C3   C4 #9      C11 #13    H112      1   1   1   5     0     -59.054     0.021   0.639  -0.630   0.264
 C3   C4 #9      C11 #13    H113      1   1   1   5     0      61.923    -0.020   0.639  -0.630   0.264
 C7   C5 #10     C1 #6      C9        3  22  22   3     0      -0.073     0.236   0.000   0.000   0.236
 C7   C5 #10     C1 #6      C6        3  22  22  22     0    -107.126     0.210   0.000   0.000   0.236
 C7   C5 #10     C4 #9      C11       3  22   1   1     0     -27.418     0.134   0.000   0.000   0.236
 C7   C5 #10     C6 #12     H61       3  22  22   5     0       1.885     0.235   0.000   0.000   0.236
 C7   C5 #10     C6 #12     H62       3  22  22   5     0    -143.507     0.157   0.000   0.000   0.236
 C4   C3 #7      C2 #4      O1        1   1   3   7     0     170.552     0.029   0.825   0.139   0.325
 C4   C5 #10     C1 #6      C9        1  22  22   3     0    -139.161     0.181   0.000   0.000   0.236
 C4   C5 #10     C1 #6      C6        1  22  22  22     0     113.786     0.230   0.000   0.000   0.236
 C4   C5 #10     C7 #8      C8        1  22   3   1     0     -97.851     0.000   0.000   0.000   0.000
 C4   C5 #10     C6 #12     H61       1  22  22   5     0     158.088     0.070   0.000   0.000   0.236
 C4   C5 #10     C6 #12     H62       1  22  22   5     0      12.695     0.211   0.000   0.000   0.236
 C5   C1 #6      C2 #4      O1       22  22   3   7     0    -176.385     0.005   0.000   0.400   0.400
 C5   C1 #6      C6 #12     H61      22  22  22   5     0     109.217     0.218   0.000   0.000   0.236
 C5   C1 #6      C6 #12     H62      22  22  22   5     0    -110.496     0.222   0.000   0.000   0.236
 C5   C7 #8      C8 #15     H81      22   3   1   5     0     154.635     0.187   0.000   0.400   0.300
 C5   C7 #8      C8 #15     H82      22   3   1   5     0      35.694     0.242   0.000   0.400   0.300
 C5   C7 #8      C8 #15     H83      22   3   1   5     0     -85.398     0.512   0.000   0.400   0.300
 C5   C4 #9      O2 #1      H2       22   1   6  21     0      67.597     0.008   0.000   0.000   0.200
 C5   C4 #9      C3 #7      H31      22   1   1   5     0    -104.490     0.253   0.000   0.000   0.300
 C5   C4 #9      C3 #7      H32      22   1   1   5     0     132.121     0.271   0.000   0.000   0.300
 C5   C4 #9      C11 #13    H111     22   1   1   5     0      63.254     0.002   0.000   0.000   0.300
 C5   C4 #9      C11 #13    H112     22   1   1   5     0    -179.194     0.000   0.000   0.000   0.300
 C5   C4 #9      C11 #13    H113     22   1   1   5     0     -58.217     0.001   0.000   0.000   0.300
 C5   C6 #12     C1 #6      C9       22  22  22   3     0    -110.258     0.221   0.000   0.000   0.236
 C9   C1 #6      C2 #4      O1        3  22   3   7     0     -34.897     0.280   0.000   0.400   0.400
 C9   C1 #6      C5 #10     C6        3  22  22  22     0     107.053     0.210   0.000   0.000   0.236
 C9   C1 #6      C6 #12     H61       3  22  22   5     0      -1.041     0.236   0.000   0.000   0.236
 C9   C1 #6      C6 #12     H62       3  22  22   5     0     139.246     0.181   0.000   0.000   0.236
 C6   C1 #6      C2 #4      O1       22  22   3   7     0     119.247     0.704   0.000   0.400   0.400
 C6   C5 #10     C7 #8      C8       22  22   3   1     0      58.378     0.000   0.000   0.000   0.000
 C6   C5 #10     C4 #9      C11      22  22   1   1     0     176.648     0.002   0.000   0.000   0.236
 C11  C4 #9      O2 #1      H2        1   1   6  21     0    -169.700     0.025   0.000   0.270   0.237
 C11  C4 #9      C3 #7      H31       1   1   1   5     0     131.819    -0.004   0.639  -0.630   0.264
 C11  C4 #9      C3 #7      H32       1   1   1   5     0       8.429     0.873   0.639  -0.630   0.264
 O1   C2 #4      C3 #7      H31       7   3   1   5     0     -69.314    -0.768   0.659  -1.407   0.308
 O1   C2 #4      C3 #7      H32       7   3   1   5     0      49.485    -0.247   0.659  -1.407   0.308

   TOTAL TORSION STRAIN ENERGY =    14.6341


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -7.289    11.826    41.850   -30.024   -23.496     4.382

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      C10 #2      3.251    0.048    0.383   -0.335   -3.498  3.747  0.067 
 C2 #4      O2 #1       3.529   -0.048    0.169   -0.217  -24.082  3.799  0.067 
 C2 #4      C10 #2      3.060    0.700    1.421   -0.722    2.486  3.961  0.068 
 C2 #4      O3 #3       4.056   -0.056    0.026   -0.082  -23.462  3.776  0.066 
 O4 #5      O3 #3       3.507   -0.076    0.073   -0.149   30.335  3.493  0.076 
 O4 #5      C2 #4       3.609   -0.060    0.116   -0.176  -19.746  3.776  0.066 
 C1 #6      O2 #1       3.523   -0.046    0.173   -0.220    0.000  3.799  0.067 
 C1 #6      O3 #3       3.039    0.352    0.889   -0.538    0.000  3.776  0.066 
 C3 #7      C10 #2      4.229   -0.058    0.027   -0.085    0.289  3.938  0.068 
 C3 #7      O3 #3       4.291   -0.043    0.011   -0.055   -2.660  3.747  0.067 
 C7 #8      O2 #1       3.307    0.041    0.372   -0.331  -25.678  3.799  0.067 
 C7 #8      C10 #2      3.751   -0.059    0.135   -0.193    2.712  3.961  0.068 
 C7 #8      C2 #4       3.722   -0.052    0.160   -0.211   17.107  3.984  0.068 
 C7 #8      O4 #5       3.427   -0.026    0.221   -0.247  -27.711  3.776  0.066 
 C7 #8      C3 #7       3.814   -0.064    0.110   -0.174    2.001  3.961  0.068 
 C4 #9      C10 #2      4.351   -0.052    0.018   -0.070    1.726  3.938  0.068 
 C4 #9      O3 #3       3.251    0.047    0.383   -0.335  -16.126  3.747  0.067 
 C5 #10     C10 #2      3.549   -0.011    0.266   -0.277   -0.401  3.961  0.068 
 C5 #10     O4 #5       3.292    0.037    0.357   -0.321    4.035  3.776  0.066 
 C9 #11     O3 #3       2.977    0.497    1.111   -0.614  -31.827  3.776  0.066 
 C9 #11     C3 #7       3.799   -0.063    0.115   -0.178    2.009  3.961  0.068 
 C9 #11     C7 #8       2.998    1.010    1.865   -0.855   21.171  3.984  0.068 
 C9 #11     C4 #9       3.760   -0.059    0.131   -0.190   12.477  3.961  0.068 
 C6 #12     O2 #1       3.073    0.328    0.859   -0.532   10.845  3.799  0.067 
 C6 #12     C10 #2      3.934   -0.068    0.074   -0.142   -0.763  3.961  0.068 
 C6 #12     O3 #3       3.511   -0.047    0.164   -0.211    7.972  3.776  0.066 
 C6 #12     O4 #5       2.858    0.904    1.702   -0.797    9.763  3.776  0.066 
 C6 #12     C3 #7       3.022    0.839    1.622   -0.783   -0.989  3.961  0.068 
 C11 #13    O3 #3       3.116    0.184    0.625   -0.441    0.000  3.747  0.067 
 C11 #13    C2 #4       3.421    0.060    0.412   -0.352    0.000  3.961  0.068 
 C11 #13    C1 #6       3.512    0.005    0.302   -0.297    0.000  3.961  0.068 
 C11 #13    C7 #8       2.928    1.274    2.232   -0.959    0.000  3.961  0.068 
 C11 #13    C9 #11      4.475   -0.047    0.014   -0.061    0.000  3.961  0.068 
 C11 #13    C6 #12      3.964   -0.068    0.067   -0.135    0.000  3.961  0.068 
 O1 #14     C10 #2      3.181    0.108    0.494   -0.386   -3.574  3.747  0.067 
 O1 #14     O4 #5       3.960   -0.052    0.015   -0.067   26.902  3.493  0.076 
 O1 #14     C4 #9       3.608   -0.063    0.107   -0.170  -14.554  3.747  0.067 
 O1 #14     C5 #10      3.595   -0.059    0.122   -0.181    3.700  3.776  0.066 
 O1 #14     C9 #11      3.000    0.438    1.022   -0.584  -23.688  3.776  0.066 
 O1 #14     C6 #12      3.511   -0.047    0.164   -0.211    7.974  3.776  0.066 
 C8 #15     O2 #1       3.683   -0.067    0.092   -0.158   -3.690  3.771  0.068 
 C8 #15     O4 #5       4.267   -0.044    0.012   -0.057   -2.675  3.747  0.067 
 C8 #15     C1 #6       3.769   -0.060    0.127   -0.187    0.000  3.961  0.068 
 C8 #15     C4 #9       3.538   -0.015    0.258   -0.273    1.588  3.938  0.068 
 C8 #15     C9 #11      4.182   -0.061    0.034   -0.095    2.437  3.961  0.068 
 C8 #15     C6 #12      3.160    0.422    1.010   -0.587   -0.947  3.961  0.068 
 C8 #15     C11 #13     3.921   -0.068    0.072   -0.139    0.000  3.938  0.068 
 H2 #16     C2 #4       3.480   -0.030    0.016   -0.046   19.152  3.299  0.033 
 H2 #16     C1 #6       3.503   -0.029    0.015   -0.044    0.000  3.299  0.033 
 H2 #16     C3 #7       2.551    0.303    0.637   -0.334    2.336  3.276  0.033 
 H2 #16     C5 #10      2.635    0.200    0.481   -0.281   -3.524  3.299  0.033 
 H2 #16     C6 #12      2.790    0.059    0.254   -0.195   -9.355  3.299  0.033 
 H2 #16     C11 #13     3.235   -0.033    0.039   -0.072    0.000  3.276  0.033 
 H61 #17    C2 #4       3.508   -0.026    0.043   -0.069    3.563  3.633  0.027 
 H61 #17    O4 #5       2.546    0.349    0.723   -0.374   -7.292  3.280  0.036 
 H61 #17    C7 #8       2.769    0.344    0.663   -0.319    4.497  3.633  0.027 
 H61 #17    C4 #9       3.580   -0.028    0.030   -0.058    2.573  3.599  0.028 
 H61 #17    C9 #11      2.758    0.364    0.691   -0.327    4.515  3.633  0.027 
 H61 #17    C8 #15      2.997    0.075    0.259   -0.184    0.665  3.599  0.028 
 H62 #18    O2 #1       2.930    0.008    0.169   -0.161   -7.577  3.325  0.035 
 H62 #18    C2 #4       2.747    0.383    0.718   -0.335    4.531  3.633  0.027 
 H62 #18    C3 #7       2.963    0.097    0.295   -0.199    0.672  3.599  0.028 
 H62 #18    C7 #8       3.500   -0.026    0.044   -0.070    3.571  3.633  0.027 
 H62 #18    C4 #9       2.845    0.203    0.461   -0.258    3.226  3.599  0.028 
 H62 #18    C9 #11      3.474   -0.025    0.048   -0.073    3.597  3.633  0.027 
 H62 #18    O1 #14      3.596   -0.029    0.011   -0.040   -5.192  3.280  0.036 
 H62 #18    H2 #16      2.328    0.055    0.193   -0.138    5.586  2.792  0.021 
 H31 #19    O2 #1       2.495    0.546    0.999   -0.453    0.000  3.325  0.035 
 H31 #19    C1 #6       3.094    0.040    0.196   -0.156    0.000  3.633  0.027 
 H31 #19    C5 #10      3.117    0.032    0.180   -0.149    0.000  3.633  0.027 
 H31 #19    C6 #12      3.259   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H31 #19    C11 #13     3.344   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H31 #19    O1 #14      2.816    0.041    0.236   -0.195    0.000  3.280  0.036 
 H31 #19    H2 #16      2.246    0.114    0.287   -0.173    0.000  2.792  0.021 
 H31 #19    H62 #18     2.818   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H32 #20    O2 #1       3.131   -0.029    0.075   -0.105    0.000  3.325  0.035 
 H32 #20    C1 #6       3.271   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H32 #20    C5 #10      3.315   -0.013    0.086   -0.100    0.000  3.633  0.027 
 H32 #20    C11 #13     2.530    0.948    1.495   -0.547    0.000  3.599  0.028 
 H32 #20    O1 #14      2.713    0.113    0.361   -0.248    0.000  3.280  0.036 
 H111 #21   O2 #1       2.621    0.268    0.598   -0.330    0.000  3.325  0.035 
 H111 #21   O3 #3       2.928   -0.003    0.149   -0.152    0.000  3.280  0.036 
 H111 #21   C3 #7       3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H111 #21   C7 #8       2.726    0.425    0.778   -0.352    0.000  3.633  0.027 
 H111 #21   C5 #10      2.852    0.222    0.486   -0.264    0.000  3.633  0.027 
 H111 #21   C8 #15      3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H112 #22   O2 #1       2.648    0.226    0.535   -0.309    0.000  3.325  0.035 
 H112 #22   C3 #7       2.757    0.328    0.644   -0.316    0.000  3.599  0.028 
 H112 #22   C5 #10      3.501   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H112 #22   H32 #20     2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H113 #23   O2 #1       3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H113 #23   O3 #3       2.812    0.043    0.240   -0.197    0.000  3.280  0.036 
 H113 #23   C2 #4       3.323   -0.014    0.084   -0.098    0.000  3.633  0.027 
 H113 #23   C1 #6       3.429   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H113 #23   C3 #7       2.797    0.266    0.554   -0.288    0.000  3.599  0.028 
 H113 #23   C7 #8       3.035    0.069    0.245   -0.177    0.000  3.633  0.027 
 H113 #23   C5 #10      2.821    0.263    0.546   -0.283    0.000  3.633  0.027 
 H113 #23   H32 #20     2.607    0.008    0.108   -0.101    0.000  2.970  0.022 
 H101 #24   O3 #3       3.355   -0.035    0.027   -0.062    0.000  3.280  0.036 
 H101 #24   O4 #5       2.582    0.281    0.622   -0.341    0.000  3.280  0.036 
 H101 #24   C1 #6       3.423   -0.023    0.058   -0.081    0.000  3.633  0.027 
 H102 #25   C2 #4       3.162    0.017    0.153   -0.136    0.000  3.633  0.027 
 H102 #25   O4 #5       2.924   -0.002    0.151   -0.153    0.000  3.280  0.036 
 H102 #25   C1 #6       3.050    0.060    0.232   -0.171    0.000  3.633  0.027 
 H102 #25   O1 #14      2.851    0.024    0.204   -0.180    0.000  3.280  0.036 
 H103 #26   O3 #3       2.882    0.011    0.179   -0.168    0.000  3.280  0.036 
 H103 #26   C2 #4       2.912    0.158    0.389   -0.231    0.000  3.633  0.027 
 H103 #26   O4 #5       3.229   -0.036    0.044   -0.080    0.000  3.280  0.036 
 H103 #26   C1 #6       2.667    0.563    0.969   -0.406    0.000  3.633  0.027 
 H103 #26   C3 #7       3.764   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H103 #26   C7 #8       3.505   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H103 #26   C4 #9       3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H103 #26   C5 #10      3.325   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H103 #26   C11 #13     3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H103 #26   O1 #14      3.208   -0.036    0.048   -0.084    0.000  3.280  0.036 
 H103 #26   H113 #23    2.981   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H81 #27    O3 #3       2.582    0.280    0.621   -0.341    0.000  3.280  0.036 
 H81 #27    C5 #10      3.428   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H82 #28    O2 #1       3.036   -0.018    0.110   -0.128    0.000  3.325  0.035 
 H82 #28    O3 #3       3.215   -0.036    0.047   -0.082    0.000  3.280  0.036 
 H82 #28    C4 #9       3.311   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H82 #28    C5 #10      2.667    0.562    0.967   -0.406    0.000  3.633  0.027 
 H82 #28    C6 #12      3.187    0.010    0.139   -0.129    0.000  3.633  0.027 
 H82 #28    C11 #13     3.825   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H83 #29    O3 #3       2.959   -0.011    0.131   -0.142    0.000  3.280  0.036 
 H83 #29    C1 #6       3.915   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H83 #29    C5 #10      3.009    0.083    0.270   -0.187    0.000  3.633  0.027 
 H83 #29    C6 #12      3.132    0.026    0.170   -0.144    0.000  3.633  0.027 
 H83 #29    H61 #17     2.598    0.010    0.113   -0.103    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUCHUD

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C2 #2        63    C3 #3        64    N4 #4        66
 C5 #5        63    N6 #6        39    C7 #7        37    N8 #8        38
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 N13 #13      45    O14 #14      32    O15 #15      32    C16 #16       1
 O17 #17       6    H5 #18        5    H9 #19        5    H10 #20       5
 H11 #21       5    H161 #22      5    H162 #23      5    H163 #24      5
 H17 #25      29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C2 #2       C5A    C3 #3       C5B    N4 #4       N5B 
 C5 #5       C5A    N6 #6       NPYL   C7 #7       CB     N8 #8       NPYD
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 N13 #13     NO2    O14 #14     O2N    O15 #15     O2N    C16 #16     CR  
 O17 #17     OC=C   H5 #18      HC     H9 #19      HC     H10 #20     HC  
 H11 #21     HC     H161 #22    HC     H162 #23    HC     H163 #24    HC  
 H17 #25     HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.158    C2 #2     -0.096    C3 #3      0.306    N4 #4     -0.565
 C5 #5      0.037    N6 #6      0.048    C7 #7      0.411    N8 #8     -0.620
 C9 #9      0.160    C10 #10   -0.150    C11 #11   -0.150    C12 #12    0.083
 N13 #13    0.961    O14 #14   -0.520    O15 #15   -0.520    C16 #16    0.256
 O17 #17   -0.532    H5 #18     0.150    H9 #19     0.150    H10 #20    0.150
 H11 #21    0.150    H161 #22   0.000    H162 #23   0.000    H163 #24   0.000
 H17 #25    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    N6 #6      0.000    C7 #7      0.000    N8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N13 #13    0.000    O14 #14    0.000    O15 #15    0.000    C16 #16    0.000
 O17 #17    0.000    H5 #18     0.000    H9 #19     0.000    H10 #20    0.000
 H11 #21    0.000    H161 #22   0.000    H162 #23   0.000    H163 #24   0.000
 H17 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    107.86578
 
 Bond Stretching          1.73574
 Angle Bending            6.89548
 Out-of-Plane Bending     0.01492
 Stretch-Bend             0.86257
 Bond Torsion
     Rotatable Bonds      4.07073
     Ring Bonds           0.03575
     Total Torsion        4.10648
 Nonbonded
     vdW Repulsion       51.34558
     vdW Attraction     -28.96255
     Net vdW             22.38303
 Electrostatic           71.86757
 
     RMS gradient =  1.78E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         15   63     0      1.740    1.733    0.007     0.012     3.724
 S1 #1      C7 #7         15   37     0      1.793    1.765    0.028     0.191     3.565
 C2 #2      C3 #3         63   64     0      1.383    1.377    0.006     0.020     7.118
 C2 #2      N6 #6         63   39     0      1.376    1.364    0.012     0.059     6.301
 C3 #3      N4 #4         64   66     0      1.387    1.369    0.018     0.100     4.456
 C3 #3      N13 #13       64   45     0      1.443    1.413    0.030     0.306     5.076
 N4 #4      C5 #5         66   63     0      1.313    1.313    0.000     0.000     8.326
 C5 #5      N6 #6         63   39     0      1.370    1.364    0.006     0.017     6.301
 C5 #5      H5 #18        63    5     0      1.083    1.080    0.003     0.004     5.531
 N6 #6      C16 #16       39    1     0      1.444    1.445   -0.001     0.000     6.114
 C7 #7      N8 #8         37   38     0      1.359    1.333    0.026     0.273     5.737
 C7 #7      C12 #12       37   37     0      1.399    1.374    0.025     0.233     5.573
 N8 #8      C9 #9         38   37     0      1.350    1.333    0.017     0.121     5.737
 C9 #9      C10 #10       37   37     0      1.384    1.374    0.010     0.043     5.573
 C9 #9      H9 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #10    C11 #11       37   37     0      1.391    1.374    0.017     0.116     5.573
 C10 #10    H10 #20       37    5     0      1.085    1.084    0.001     0.000     5.306
 C11 #11    C12 #12       37   37     0      1.393    1.374    0.019     0.134     5.573
 C11 #11    H11 #21       37    5     0      1.085    1.084    0.001     0.001     5.306
 C12 #12    O17 #17       37    6     0      1.368    1.376   -0.008     0.029     5.614
 N13 #13    O14 #14       45   32     0      1.241    1.233    0.008     0.038     9.420
 N13 #13    O15 #15       45   32     0      1.240    1.233    0.007     0.033     9.420
 C16 #16    H161 #22       1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #16    H162 #23       1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #16    H163 #24       1    5     0      1.093    1.093    0.000     0.000     4.766
 O17 #17    H17 #25        6   29     0      0.971    0.973   -0.002     0.002     7.839

      TOTAL BOND STRAIN ENERGY =     1.7357


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C7    63   15   37    0     100.557     96.197      4.360      0.557      1.379
 S1   C2 #2      C3    15   63   64    0     134.475    129.284      5.191      0.463      0.813
 S1   C2 #2      N6    15   63   39    0     121.199    117.958      3.241      0.240      1.064
 C3   C2 #2      N6    64   63   39    0     104.322    107.255     -2.933      0.157      0.813
 C2   C3 #3      N4    63   64   66    0     111.115    111.621     -0.506      0.006      1.038
 C2   C3 #3      N13   63   64   45    0     129.143    120.063      9.080      1.660      0.981
 N4   C3 #3      N13   66   64   45    0     119.732    113.371      6.361      1.016      1.199
 C3   N4 #4      C5    64   66   63    0     104.759    103.779      0.980      0.025      1.206
 N4   C5 #5      N6    66   63   39    0     111.895    110.865      1.030      0.023      1.012
 N4   C5 #5      H5    66   63    5    0     125.296    125.134      0.162      0.000      0.643
 N6   C5 #5      H5    39   63    5    0     122.809    121.127      1.682      0.038      0.617
 C2   N6 #6      C5    63   39   63    0     107.907    109.599     -1.692      0.073      1.152
 C2   N6 #6      C16   63   39    1    0     127.719    123.380      4.339      0.342      0.854
 C5   N6 #6      C16   63   39    1    0     124.365    123.380      0.985      0.018      0.854
 S1   C7 #7      N8    15   37   38    0     116.879    119.421     -2.542      0.148      1.027
 S1   C7 #7      C12   15   37   37    0     120.792    121.037     -0.245      0.001      0.755
 N8   C7 #7      C12   38   37   37    0     122.329    126.139     -3.810      0.195      0.596
 C7   N8 #8      C9    37   38   37    0     117.387    115.406      1.981      0.092      1.085
 N8   C9 #9      C10   38   37   37    0     123.809    126.139     -2.330      0.072      0.596
 N8   C9 #9      H9    38   37    5    0     115.204    115.588     -0.384      0.002      0.693
 C10  C9 #9      H9    37   37    5    0     120.987    120.571      0.416      0.002      0.563
 C9   C10 #10    C11   37   37   37    0     118.397    119.977     -1.580      0.037      0.669
 C9   C10 #10    H10   37   37    5    0     120.535    120.571     -0.036      0.000      0.563
 C11  C10 #10    H10   37   37    5    0     121.068    120.571      0.497      0.003      0.563
 C10  C11 #11    C12   37   37   37    0     119.180    119.977     -0.797      0.009      0.669
 C10  C11 #11    H11   37   37    5    0     119.405    120.571     -1.166      0.017      0.563
 C12  C11 #11    H11   37   37    5    0     121.415    120.571      0.844      0.009      0.563
 C7   C12 #12    C11   37   37   37    0     118.889    119.977     -1.088      0.017      0.669
 C7   C12 #12    O17   37   37    6    0     121.378    116.495      4.883      0.489      0.968
 C11  C12 #12    O17   37   37    6    0     119.733    116.495      3.238      0.217      0.968
 C3   N13 #13    O14   64   45   32    0     117.451    116.908      0.543      0.009      1.330
 C3   N13 #13    O15   64   45   32    0     117.409    116.908      0.501      0.007      1.330
 O14  N13 #13    O15   32   45   32    0     125.130    128.036     -2.906      0.277      1.467
 N6   C16 #16    H161  39    1    5    0     108.704    106.299      2.405      0.101      0.811
 N6   C16 #16    H162  39    1    5    0     108.712    106.299      2.413      0.102      0.811
 N6   C16 #16    H163  39    1    5    0     109.514    106.299      3.215      0.180      0.811
 H161 C16 #16    H162   5    1    5    0     111.078    108.836      2.242      0.056      0.516
 H161 C16 #16    H163   5    1    5    0     109.389    108.836      0.553      0.003      0.516
 H162 C16 #16    H163   5    1    5    0     109.422    108.836      0.586      0.004      0.516
 C12  O17 #17    H17   37    6   29    0     109.241    105.409      3.832      0.227      0.726

     TOTAL ANGLE STRAIN ENERGY =     6.8955


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C7    63   15   37    0     100.557      4.360      0.007      0.022      0.300
 C7   S1 #1      C2    37   15   63    0     100.557      4.360      0.028      0.092      0.300
 S1   C2 #2      C3    15   63   64    0     134.475      5.191      0.007      0.043      0.500
 C3   C2 #2      S1    64   63   15    0     134.475      5.191      0.006      0.025      0.300
 S1   C2 #2      N6    15   63   39    0     121.199      3.241      0.007      0.027      0.500
 N6   C2 #2      S1    39   63   15    0     121.199      3.241      0.012      0.028      0.300
 C3   C2 #2      N6    64   63   39    0     104.322     -2.933      0.006     -0.019      0.409
 N6   C2 #2      C3    39   63   64    0     104.322     -2.933      0.012     -0.036      0.422
 C2   C3 #3      N4    63   64   66    0     111.115     -0.506      0.006     -0.001      0.171
 N4   C3 #3      C2    66   64   63    0     111.115     -0.506      0.018     -0.002      0.078
 C2   C3 #3      N13   63   64   45    0     129.143      9.080      0.006      0.043      0.300
 N13  C3 #3      C2    45   64   63    0     129.143      9.080      0.030      0.204      0.300
 N4   C3 #3      N13   66   64   45    0     119.732      6.361      0.018      0.086      0.300
 N13  C3 #3      N4    45   64   66    0     119.732      6.361      0.030      0.143      0.300
 C3   N4 #4      C5    64   66   63    0     104.759      0.980      0.018     -0.008     -0.173
 C5   N4 #4      C3    63   66   64    0     104.759      0.980      0.000      0.000      0.213
 N4   C5 #5      N6    66   63   39    0     111.895      1.030      0.000      0.000      0.525
 N6   C5 #5      N4    39   63   66    0     111.895      1.030      0.006      0.007      0.436
 N4   C5 #5      H5    66   63    5    0     125.296      0.162      0.000      0.000      0.464
 H5   C5 #5      N4     5   63   66    0     125.296      0.162      0.003      0.000      0.110
 N6   C5 #5      H5    39   63    5    0     122.809      1.682      0.006      0.017      0.654
 H5   C5 #5      N6     5   63   39    0     122.809      1.682      0.003      0.000      0.009
 C2   N6 #6      C5    63   39   63    0     107.907     -1.692      0.012     -0.023      0.469
 C5   N6 #6      C2    63   39   63    0     107.907     -1.692      0.006     -0.012      0.469
 C2   N6 #6      C16   63   39    1    0     127.719      4.339      0.012      0.063      0.500
 C16  N6 #6      C2     1   39   63    0     127.719      4.339     -0.001     -0.003      0.313
 C5   N6 #6      C16   63   39    1    0     124.365      0.985      0.006      0.008      0.500
 C16  N6 #6      C5     1   39   63    0     124.365      0.985     -0.001     -0.001      0.313
 S1   C7 #7      N8    15   37   38    0     116.879     -2.542      0.028     -0.090      0.500
 N8   C7 #7      S1    38   37   15    0     116.879     -2.542      0.026     -0.051      0.300
 S1   C7 #7      C12   15   37   37    0     120.792     -0.245      0.028     -0.011      0.650
 C12  C7 #7      S1    37   37   15    0     120.792     -0.245      0.025     -0.004      0.259
 N8   C7 #7      C12   38   37   37    0     122.329     -3.810      0.026      0.118     -0.466
 C12  C7 #7      N8    37   37   38    0     122.329     -3.810      0.025      0.100     -0.424
 C7   N8 #8      C9    37   38   37    0     117.387      1.981      0.026     -0.045     -0.342
 C9   N8 #8      C7    37   38   37    0     117.387      1.981      0.017     -0.030     -0.342
 N8   C9 #9      C10   38   37   37    0     123.809     -2.330      0.017      0.048     -0.466
 C10  C9 #9      N8    37   37   38    0     123.809     -2.330      0.010      0.026     -0.424
 N8   C9 #9      H9    38   37    5    0     115.204     -0.384      0.017     -0.007      0.389
 H9   C9 #9      N8     5   37   38    0     115.204     -0.384      0.003     -0.001      0.267
 C10  C9 #9      H9    37   37    5    0     120.987      0.416      0.010      0.003      0.250
 H9   C9 #9      C10    5   37   37    0     120.987      0.416      0.003      0.001      0.279
 C9   C10 #10    C11   37   37   37    0     118.397     -1.580      0.010      0.017     -0.411
 C11  C10 #10    C9    37   37   37    0     118.397     -1.580      0.017      0.028     -0.411
 C9   C10 #10    H10   37   37    5    0     120.535     -0.036      0.010      0.000      0.250
 H10  C10 #10    C9     5   37   37    0     120.535     -0.036      0.001      0.000      0.279
 C11  C10 #10    H10   37   37    5    0     121.068      0.497      0.017      0.005      0.250
 H10  C10 #10    C11    5   37   37    0     121.068      0.497      0.001      0.000      0.279
 C10  C11 #11    C12   37   37   37    0     119.180     -0.797      0.017      0.014     -0.411
 C12  C11 #11    C10   37   37   37    0     119.180     -0.797      0.019      0.015     -0.411
 C10  C11 #11    H11   37   37    5    0     119.405     -1.166      0.017     -0.013      0.250
 H11  C11 #11    C10    5   37   37    0     119.405     -1.166      0.001     -0.001      0.279
 C12  C11 #11    H11   37   37    5    0     121.415      0.844      0.019      0.010      0.250
 H11  C11 #11    C12    5   37   37    0     121.415      0.844      0.001      0.001      0.279
 C7   C12 #12    C11   37   37   37    0     118.889     -1.088      0.025      0.028     -0.411
 C11  C12 #12    C7    37   37   37    0     118.889     -1.088      0.019      0.021     -0.411
 C7   C12 #12    O17   37   37    6    0     121.378      4.883      0.025      0.103      0.339
 O17  C12 #12    C7     6   37   37    0     121.378      4.883     -0.008     -0.086      0.830
 C11  C12 #12    O17   37   37    6    0     119.733      3.238      0.019      0.051      0.339
 O17  C12 #12    C11    6   37   37    0     119.733      3.238     -0.008     -0.057      0.830
 C3   N13 #13    O14   64   45   32    0     117.451      0.543      0.030      0.012      0.300
 O14  N13 #13    C3    32   45   64    0     117.451      0.543      0.008      0.003      0.300
 C3   N13 #13    O15   64   45   32    0     117.409      0.501      0.030      0.011      0.300
 O15  N13 #13    C3    32   45   64    0     117.409      0.501      0.007      0.003      0.300
 O14  N13 #13    O15   32   45   32    0     125.130     -2.906      0.008     -0.017      0.300
 O15  N13 #13    O14   32   45   32    0     125.130     -2.906      0.007     -0.015      0.300
 N6   C16 #16    H161  39    1    5    0     108.704      2.405     -0.001     -0.003      0.607
 H161 C16 #16    N6     5    1   39    0     108.704      2.405      0.000      0.000      0.092
 N6   C16 #16    H162  39    1    5    0     108.712      2.413     -0.001     -0.003      0.607
 H162 C16 #16    N6     5    1   39    0     108.712      2.413      0.000      0.000      0.092
 N6   C16 #16    H163  39    1    5    0     109.514      3.215     -0.001     -0.004      0.607
 H163 C16 #16    N6     5    1   39    0     109.514      3.215      0.000      0.000      0.092
 H161 C16 #16    H162   5    1    5    0     111.078      2.242      0.000      0.000      0.115
 H162 C16 #16    H161   5    1    5    0     111.078      2.242      0.000      0.000      0.115
 H161 C16 #16    H163   5    1    5    0     109.389      0.553      0.000      0.000      0.115
 H163 C16 #16    H161   5    1    5    0     109.389      0.553      0.000      0.000      0.115
 H162 C16 #16    H163   5    1    5    0     109.422      0.586      0.000      0.000      0.115
 H163 C16 #16    H162   5    1    5    0     109.422      0.586      0.000      0.000      0.115
 C12  O17 #17    H17   37    6   29    0     109.241      3.832     -0.008     -0.020      0.241
 H17  O17 #17    C12   29    6   37    0     109.241      3.832     -0.002     -0.002      0.130

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8626


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   C3   N6 #6         15 63 64 39         0.748       0.001      0.050
 S1   C2   N6   C3 #3         15 63 39 64        -0.624       0.000      0.050
 C3   C2   N6   S1 #1         64 63 39 15         0.551       0.000      0.050
 C2   C3   N4   N13 #13       63 64 66 45         0.923       0.001      0.040
 C2   C3   N13  N4 #4         63 64 45 66        -1.110       0.001      0.040
 N4   C3   N13  C2 #2         66 64 45 63         0.992       0.001      0.040
 N4   C5   N6   H5 #18        66 63 39  5         0.000       0.000      0.068
 N4   C5   H5   N6 #6         66 63  5 39         0.000       0.000      0.068
 N6   C5   H5   N4 #4         39 63  5 66         0.000       0.000      0.068
 C2   N6   C5   C16 #16       63 39 63  1         0.832       0.000      0.012
 C2   N6   C16  C5 #5         63 39  1 63        -1.001       0.000      0.012
 C5   N6   C16  C2 #2         63 39  1 63         0.959       0.000      0.012
 S1   C7   N8   C12 #12       15 37 38 37         0.167       0.000      0.035
 S1   C7   C12  N8 #8         15 37 37 38        -0.173       0.000      0.035
 N8   C7   C12  S1 #1         38 37 37 15         0.176       0.000      0.035
 N8   C9   C10  H9 #19        38 37 37  5        -0.154       0.000      0.046
 N8   C9   H9   C10 #10       38 37  5 37         0.142       0.000      0.046
 C10  C9   H9   N8 #8         37 37  5 38        -0.149       0.000      0.046
 C9   C10  C11  H10 #20       37 37 37  5         0.000       0.000      0.015
 C9   C10  H10  C11 #11       37 37  5 37         0.000       0.000      0.015
 C11  C10  H10  C9 #9         37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H11 #21       37 37 37  5         0.000       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37         0.000       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  O17 #17       37 37 37  6         0.073       0.000      0.048
 C7   C12  O17  C11 #11       37 37  6 37        -0.075       0.000      0.048
 C11  C12  O17  C7 #7         37 37  6 37         0.073       0.000      0.048
 C3   N13  O14  O15 #15       64 45 32 32        -0.979       0.003      0.150
 C3   N13  O15  O14 #14       64 45 32 32         0.978       0.003      0.150
 O14  N13  O15  C3 #3         32 45 32 64        -1.062       0.004      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0149


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      C3 #3      N4       15  63  64  66     0    -179.325     0.001   0.000   7.000   0.000
 S1   C2 #2      C3 #3      N13      15  63  64  45     0       1.865     0.007   0.000   7.000   0.000
 S1   C2 #2      N6 #6      C5       15  63  39  63     0     179.196     0.001   0.000   4.000   0.000
 S1   C2 #2      N6 #6      C16      15  63  39   1     0       0.248     0.000   0.000   4.000   0.000
 S1   C7 #7      N8 #8      C9       15  37  38  37     0    -178.620     0.004   0.000   7.000   0.000
 S1   C7 #7      C12 #12    C11      15  37  37  37     0     178.857     0.003   0.000   7.000   0.000
 S1   C7 #7      C12 #12    O17      15  37  37   6     0      -1.058     0.002   0.000   7.000   0.000
 C2   S1 #1      C7 #7      N8       63  15  37  38     0      30.422     0.333   0.000   1.300   0.000
 C2   S1 #1      C7 #7      C12      63  15  37  37     0    -149.384     0.337   0.000   1.300   0.000
 C2   C3 #3      N4 #4      C5       63  64  66  63     0       0.322     0.000   0.000   7.000   0.000
 C2   C3 #3      N13 #13    O14      63  64  45  32     0      31.176     0.482   0.000   1.800   0.000
 C2   C3 #3      N13 #13    O15      63  64  45  32     0    -149.926     0.452   0.000   1.800   0.000
 C2   N6 #6      C5 #5      N4       63  39  63  66     0       0.384     0.000   0.000   4.000   0.000
 C2   N6 #6      C5 #5      H5       63  39  63   5     0    -179.566     0.000   0.000   4.000   0.000
 C2   N6 #6      C16 #16    H161     63  39   1   5     0     -60.655     0.000   0.000   0.000  -0.113
 C2   N6 #6      C16 #16    H162     63  39   1   5     0      60.379     0.000   0.000   0.000  -0.113
 C2   N6 #6      C16 #16    H163     63  39   1   5     0     179.885     0.000   0.000   0.000  -0.113
 C3   C2 #2      S1 #1      C7       64  63  15  37     0      48.793     0.805   0.000   1.423   0.000
 C3   C2 #2      N6 #6      C5       64  63  39  63     0      -0.159     0.000   0.000   4.000   0.000
 C3   C2 #2      N6 #6      C16      64  63  39   1     0    -179.107     0.001   0.000   4.000   0.000
 C3   N4 #4      C5 #5      N6       64  66  63  39     0      -0.427     0.000   0.000   7.000   0.000
 C3   N4 #4      C5 #5      H5       64  66  63   5     0     179.522     0.000   0.000   7.000   0.000
 N4   C3 #3      C2 #2      N6       66  64  63  39     0      -0.098     0.000   0.000   7.000   0.000
 N4   C3 #3      N13 #13    O14      66  64  45  32     0    -147.545     0.518   0.000   1.800   0.000
 N4   C3 #3      N13 #13    O15      66  64  45  32     0      31.352     0.487   0.000   1.800   0.000
 N4   C5 #5      N6 #6      C16      66  63  39   1     0     179.376     0.000   0.000   4.000   0.000
 C5   N4 #4      C3 #3      N13      63  66  64  45     0     179.259     0.001   0.000   7.000   0.000
 C5   N6 #6      C16 #16    H161     63  39   1   5     0     120.558    -0.113   0.000   0.000  -0.113
 C5   N6 #6      C16 #16    H162     63  39   1   5     0    -118.408    -0.113   0.000   0.000  -0.113
 C5   N6 #6      C16 #16    H163     63  39   1   5     0       1.098    -0.113   0.000   0.000  -0.113
 N6   C2 #2      S1 #1      C7       39  63  15  37     0    -130.332     0.827   0.000   1.423   0.000
 N6   C2 #2      C3 #3      N13      39  63  64  45     0    -178.907     0.003   0.000   7.000   0.000
 C7   N8 #8      C9 #9      C10      37  38  37  37     0      -0.683     0.001   0.000   7.000   0.000
 C7   N8 #8      C9 #9      H9       37  38  37   5     0     179.147     0.002   0.000   7.000   0.000
 C7   C12 #12    C11 #11    C10      37  37  37  37     0       0.151     0.000   0.000   7.000   0.000
 C7   C12 #12    C11 #11    H11      37  37  37   5     0    -179.823     0.000   0.000   7.000   0.000
 C7   C12 #12    O17 #17    H17      37  37   6  29     0     170.027     0.084   0.000   2.801   0.000
 N8   C7 #7      C12 #12    C11      38  37  37  37     0      -0.938     0.002   0.000   7.000   0.000
 N8   C7 #7      C12 #12    O17      38  37  37   6     0     179.148     0.002   0.000   7.000   0.000
 N8   C9 #9      C10 #10    C11      38  37  37  37     0      -0.058     0.000   0.000   7.000   0.000
 N8   C9 #9      C10 #10    H10      38  37  37   5     0     179.885     0.000   0.000   7.000   0.000
 C9   N8 #8      C7 #7      C12      37  38  37  37     0       1.182     0.003   0.000   7.000   0.000
 C9   C10 #10    C11 #11    C12      37  37  37  37     0       0.322     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H11      37  37  37   5     0    -179.703     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    O17      37  37  37   6     0    -179.932     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H9       37  37  37   5     0    -179.878     0.000   0.000   7.000   0.000
 C11  C12 #12    O17 #17    H17      37  37   6  29     0      -9.887     0.083   0.000   2.801   0.000
 C12  C11 #11    C10 #10    H10      37  37  37   5     0    -179.621     0.000   0.000   7.000   0.000
 C16  N6 #6      C5 #5      H5        1  39  63   5     0      -0.575     0.000   0.000   4.000   0.000
 O17  C12 #12    C11 #11    H11       6  37  37   5     0       0.093     0.000   0.000   7.000   0.000
 H9   C9 #9      C10 #10    H10       5  37  37   5     0       0.065     0.000   0.000   7.000   0.000
 H10  C10 #10    C11 #11    H11       5  37  37   5     0       0.354     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.1065


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    98.321    22.383    51.346   -28.963    71.868     4.071

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      S1 #1       4.006   -0.117    0.146   -0.263    5.467  4.075  0.118 
 C5 #5      S1 #1       3.882   -0.050    0.460   -0.509   -0.364  4.286  0.134 
 C7 #7      C3 #3       3.319    0.482    1.101   -0.618    9.315  4.193  0.068 
 C7 #7      C5 #5       4.764   -0.046    0.013   -0.059    1.036  4.193  0.068 
 C7 #7      N6 #6       3.861   -0.058    0.145   -0.202    1.247  4.095  0.069 
 N8 #8      C2 #2       2.873    1.713    2.815   -1.103    5.051  3.995  0.065 
 N8 #8      C3 #3       3.160    0.471    1.070   -0.599  -19.640  3.995  0.065 
 N8 #8      N4 #4       4.183   -0.048    0.013   -0.062   27.492  3.680  0.072 
 N8 #8      C5 #5       4.456   -0.048    0.016   -0.064   -1.668  3.995  0.065 
 N8 #8      N6 #6       3.819   -0.071    0.084   -0.154   -2.533  3.869  0.071 
 C9 #9      S1 #1       3.952   -0.084    0.369   -0.454   -1.568  4.286  0.134 
 C9 #9      C2 #2       4.169   -0.068    0.073   -0.141   -1.204  4.193  0.068 
 C9 #9      C3 #3       4.217   -0.068    0.063   -0.131    3.813  4.193  0.068 
 C10 #10    S1 #1       4.539   -0.120    0.064   -0.184    1.710  4.286  0.134 
 C10 #10    C7 #7       2.747    4.672    6.739   -2.067   -5.497  4.193  0.068 
 C11 #11    S1 #1       4.068   -0.117    0.258   -0.376    1.429  4.286  0.134 
 C11 #11    N8 #8       2.799    2.287    3.587   -1.300    8.129  3.995  0.065 
 C12 #12    C2 #2       3.988   -0.060    0.128   -0.188   -0.486  4.193  0.068 
 C12 #12    C3 #3       4.492   -0.059    0.028   -0.086    1.847  4.193  0.068 
 C12 #12    C9 #9       2.729    4.967    7.121   -2.155    1.183  4.193  0.068 
 N13 #13    S1 #1       3.515    0.349    1.224   -0.876  -10.573  4.215  0.134 
 N13 #13    C5 #5       3.508    0.099    0.490   -0.391    2.456  4.115  0.069 
 N13 #13    N6 #6       3.599   -0.016    0.275   -0.290    3.122  4.006  0.072 
 N13 #13    C7 #7       3.424    0.189    0.647   -0.458   37.804  4.115  0.069 
 N13 #13    N8 #8       3.298    0.122    0.536   -0.414  -59.091  3.895  0.070 
 N13 #13    C9 #9       4.016   -0.068    0.094   -0.162   12.559  4.115  0.069 
 N13 #13    C10 #10     4.765   -0.043    0.010   -0.053   -9.941  4.115  0.069 
 N13 #13    C12 #12     4.269   -0.066    0.043   -0.109    6.096  4.115  0.069 
 O14 #14    S1 #1       3.331    0.480    1.371   -0.890    8.045  4.075  0.120 
 O14 #14    C2 #2       2.946    1.094    1.959   -0.865    4.132  3.955  0.064 
 O14 #14    N4 #4       3.493   -0.071    0.117   -0.187   20.661  3.620  0.074 
 O14 #14    C5 #5       4.395   -0.048    0.016   -0.064   -1.418  3.955  0.064 
 O14 #14    N6 #6       4.196   -0.056    0.021   -0.077   -1.936  3.823  0.071 
 O14 #14    C7 #7       3.219    0.279    0.769   -0.490  -21.734  3.955  0.064 
 O14 #14    N8 #8       3.533   -0.069    0.124   -0.192   29.881  3.680  0.074 
 O14 #14    C9 #9       4.205   -0.057    0.029   -0.086   -6.494  3.955  0.064 
 O14 #14    C11 #11     4.410   -0.047    0.016   -0.063    5.808  3.955  0.064 
 O14 #14    C12 #12     3.724   -0.053    0.138   -0.191   -3.775  3.955  0.064 
 O15 #15    S1 #1       4.649   -0.080    0.021   -0.101    5.788  4.075  0.120 
 O15 #15    C2 #2       3.569   -0.020    0.232   -0.251    3.421  3.955  0.064 
 O15 #15    N4 #4       2.774    0.861    1.693   -0.832   25.923  3.620  0.074 
 O15 #15    C5 #5       4.014   -0.064    0.053   -0.117   -1.551  3.955  0.064 
 O15 #15    N6 #6       4.419   -0.044    0.011   -0.055   -1.839  3.823  0.071 
 O15 #15    C7 #7       4.299   -0.053    0.022   -0.074  -16.340  3.955  0.064 
 O15 #15    N8 #8       3.852   -0.068    0.041   -0.109   27.434  3.680  0.074 
 O15 #15    C9 #9       4.260   -0.054    0.025   -0.079   -6.410  3.955  0.064 
 C16 #16    S1 #1       3.179    1.654    3.164   -1.509   -3.105  4.180  0.128 
 C16 #16    C3 #3       3.596    0.013    0.314   -0.301    5.347  4.075  0.067 
 C16 #16    N4 #4       3.601   -0.059    0.131   -0.190   -9.857  3.795  0.067 
 C16 #16    C7 #7       4.510   -0.051    0.018   -0.068    7.660  4.075  0.067 
 O17 #17    S1 #1       3.052    1.749    3.223   -1.474    6.734  4.057  0.117 
 O17 #17    N8 #8       3.663   -0.073    0.070   -0.144   22.145  3.652  0.073 
 O17 #17    C9 #9       4.096   -0.059    0.037   -0.096   -6.824  3.936  0.063 
 O17 #17    C10 #10     3.651   -0.044    0.161   -0.205    5.375  3.936  0.063 
 O17 #17    O14 #14     4.187   -0.045    0.010   -0.055   21.700  3.590  0.076 
 H5 #18     C2 #2       3.254    0.028    0.161   -0.133   -1.081  3.793  0.025 
 H5 #18     C3 #3       3.195    0.050    0.200   -0.150    3.525  3.793  0.025 
 H5 #18     C16 #16     2.786    0.281    0.576   -0.295    3.366  3.599  0.028 
 H9 #19     C7 #7       3.278    0.021    0.148   -0.127    4.619  3.793  0.025 
 H9 #19     C11 #11     3.382   -0.001    0.102   -0.104   -1.633  3.793  0.025 
 H9 #19     C12 #12     3.815   -0.024    0.023   -0.047    1.063  3.793  0.025 
 H10 #20    C7 #7       3.831   -0.024    0.022   -0.046    5.282  3.793  0.025 
 H10 #20    N8 #8       3.384   -0.032    0.041   -0.073   -6.746  3.450  0.032 
 H10 #20    C12 #12     3.394   -0.003    0.098   -0.101    0.895  3.793  0.025 
 H10 #20    H9 #19      2.495    0.047    0.180   -0.134    2.202  2.970  0.022 
 H11 #21    C7 #7       3.401   -0.004    0.096   -0.100    4.455  3.793  0.025 
 H11 #21    C9 #9       3.369    0.001    0.107   -0.106    1.748  3.793  0.025 
 H11 #21    O17 #17     2.649    0.224    0.533   -0.308   -7.369  3.325  0.035 
 H11 #21    H10 #20     2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H161 #22   S1 #1       3.115    0.308    0.710   -0.402    0.000  3.929  0.044 
 H161 #22   C2 #2       2.846    0.380    0.696   -0.316    0.000  3.793  0.025 
 H161 #22   C3 #3       4.013   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H161 #22   C5 #5       3.184    0.054    0.208   -0.153    0.000  3.793  0.025 
 H162 #23   S1 #1       3.115    0.308    0.710   -0.402    0.000  3.929  0.044 
 H162 #23   C2 #2       2.845    0.383    0.700   -0.317    0.000  3.793  0.025 
 H162 #23   C3 #3       4.003   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H162 #23   C5 #5       3.172    0.060    0.217   -0.157    0.000  3.793  0.025 
 H163 #24   S1 #1       4.255   -0.037    0.016   -0.053    0.000  3.929  0.044 
 H163 #24   C2 #2       3.393   -0.003    0.098   -0.101    0.000  3.793  0.025 
 H163 #24   C5 #5       2.585    1.152    1.735   -0.583    0.000  3.793  0.025 
 H163 #24   H5 #18      2.426    0.087    0.248   -0.161    0.000  2.970  0.022 
 H17 #25    C7 #7       3.203   -0.026    0.067   -0.093   14.177  3.403  0.031 
 H17 #25    C11 #11     2.403    1.007    1.600   -0.593   -6.853  3.403  0.031 
 H17 #25    H11 #21     2.246    0.114    0.288   -0.174    9.764  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDJAM

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3         6    N1 #4        40
 N2 #5         9    N3 #6         9    N4 #7        10    C1 #8         3
 C2 #9         3    C3 #10       22    C4 #11       22    C5 #12        1
 C6 #13        3    H2 #14       21    H3 #15       21    H14 #16      28
 H24 #17      28    H13 #18       5    H23 #19       5    H4 #20        5
 H15 #21       5    H25 #22       5    H35 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       -O-    O3 #3       -O-    N1 #4       NC=N
 N2 #5       N=C    N3 #6       N=C    N4 #7       NC=O   C1 #8       C=N 
 C2 #9       C=N    C3 #10      CR3R   C4 #11      CR3R   C5 #12      CR  
 C6 #13      C=ON   H2 #14      HO     H3 #15      HO     H14 #16     HNCO
 H24 #17     HNCO   H13 #18     HC     H23 #19     HC     H4 #20      HC  
 H15 #21     HC     H25 #22     HC     H35 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.337    O3 #3     -0.337    N1 #4     -0.388
 N2 #5     -0.513    N3 #6     -0.513    N4 #7     -0.800    C1 #8      0.389
 C2 #9      0.500    C3 #10    -0.031    C4 #11     0.069    C5 #12     0.061
 C6 #13     0.630    H2 #14     0.400    H3 #15     0.400    H14 #16    0.370
 H24 #17    0.370    H13 #18    0.100    H23 #19    0.100    H4 #20     0.100
 H15 #21    0.000    H25 #22    0.000    H35 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    H2 #14     0.000    H3 #15     0.000    H14 #16    0.000
 H24 #17    0.000    H13 #18    0.000    H23 #19    0.000    H4 #20     0.000
 H15 #21    0.000    H25 #22    0.000    H35 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     64.03198
 
 Bond Stretching          1.20997
 Angle Bending            4.92712
 Out-of-Plane Bending    -1.17920
 Stretch-Bend             0.53615
 Bond Torsion
     Rotatable Bonds     15.69555
     Ring Bonds           4.16124
     Total Torsion       19.85679
 Nonbonded
     vdW Repulsion       30.91459
     vdW Attraction     -19.33633
     Net vdW             11.57826
 Electrostatic           27.10289
 
     RMS gradient =  2.14E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C6 #13         7    3     0      1.222    1.222    0.000     0.000    12.950
 O2 #2      N3 #6          6    9     0      1.401    1.395    0.006     0.012     4.491
 O2 #2      H2 #14         6   21     0      0.975    0.972    0.003     0.006     7.794
 O3 #3      N2 #5          6    9     0      1.400    1.395    0.005     0.008     4.491
 O3 #3      H3 #15         6   21     0      0.976    0.972    0.004     0.008     7.794
 N1 #4      C2 #9         40    3     0      1.388    1.370    0.018     0.143     6.110
 N1 #4      C3 #10        40   22     0      1.454    1.459   -0.005     0.007     4.188
 N1 #4      C4 #11        40   22     0      1.467    1.459    0.008     0.018     4.188
 N2 #5      C1 #8          9    3     0      1.305    1.290    0.015     0.150    10.077
 N3 #6      C2 #9          9    3     0      1.303    1.290    0.013     0.117    10.077
 N4 #7      C6 #13        10    3     0      1.362    1.369   -0.007     0.018     5.829
 N4 #7      H14 #16       10   28     0      1.010    1.015   -0.005     0.014     6.663
 N4 #7      H24 #17       10   28     0      1.017    1.015    0.002     0.002     6.663
 C1 #8      C2 #9          3    3     1      1.533    1.489    0.044     0.564     4.418
 C1 #8      C5 #12         3    1     0      1.505    1.492    0.013     0.049     4.190
 C3 #10     C4 #11        22   22     0      1.513    1.499    0.014     0.054     3.969
 C3 #10     H13 #18       22    5     0      1.080    1.082   -0.002     0.001     5.191
 C3 #10     H23 #19       22    5     0      1.081    1.082   -0.001     0.001     5.191
 C4 #11     C6 #13        22    3     0      1.476    1.465    0.011     0.038     4.593
 C4 #11     H4 #20        22    5     0      1.083    1.082    0.001     0.001     5.191
 C5 #12     H15 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H25 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H35 #23        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.2100


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N3   O2 #2      H2     9    6   21    0     102.557    101.592      0.965      0.023      1.115
 N2   O3 #3      H3     9    6   21    0     103.017    101.592      1.425      0.049      1.115
 C2   N1 #4      C3     3   40   22    0     120.692    114.420      6.272      0.884      1.072
 C2   N1 #4      C4     3   40   22    0     117.807    114.420      3.387      0.263      1.072
 C3   N1 #4      C4    22   40   22    3      62.395     57.777      4.618      0.092      0.204
 O3   N2 #5      C1     6    9    3    0     111.057    106.872      4.185      0.589      1.579
 O2   N3 #6      C2     6    9    3    0     111.636    106.872      4.764      0.759      1.579
 C6   N4 #7      H14    3   10   28    0     118.509    120.277     -1.768      0.040      0.575
 C6   N4 #7      H24    3   10   28    0     120.486    120.277      0.209      0.001      0.575
 H14  N4 #7      H24   28   10   28    0     119.282    115.630      3.652      0.124      0.435
 N2   C1 #8      C2     9    3    3    1     117.561    115.704      1.857      0.078      1.050
 N2   C1 #8      C5     9    3    1    0     125.697    119.788      5.909      0.718      0.978
 C2   C1 #8      C5     3    3    1    1     116.737    114.612      2.125      0.118      1.214
 N1   C2 #9      N3    40    3    9    0     129.245    128.078      1.167      0.025      0.844
 N1   C2 #9      C1    40    3    3    1     116.534    117.124     -0.590      0.008      1.003
 N3   C2 #9      C1     9    3    3    1     114.161    115.704     -1.543      0.055      1.050
 N1   C3 #10     C4    40   22   22    3      59.212     61.163     -1.951      0.015      0.178
 N1   C3 #10     H13   40   22    5    0     115.991    112.855      3.136      0.138      0.653
 N1   C3 #10     H23   40   22    5    0     113.269    112.855      0.414      0.002      0.653
 C4   C3 #10     H13   22   22    5    0     118.571    117.875      0.696      0.006      0.583
 C4   C3 #10     H23   22   22    5    0     118.940    117.875      1.065      0.014      0.583
 H13  C3 #10     H23    5   22    5    0     117.285    114.938      2.347      0.029      0.242
 N1   C4 #11     C3    40   22   22    3      58.393     61.163     -2.770      0.031      0.178
 N1   C4 #11     C6    40   22    3    0     115.559    114.288      1.271      0.036      1.033
 N1   C4 #11     H4    40   22    5    0     116.924    112.855      4.069      0.230      0.653
 C3   C4 #11     C6    22   22    3    0     121.234    119.252      1.982      0.073      0.861
 C3   C4 #11     H4    22   22    5    0     116.509    117.875     -1.366      0.024      0.583
 C6   C4 #11     H4     3   22    5    0     115.814    116.738     -0.924      0.011      0.559
 C1   C5 #12     H15    3    1    5    0     110.610    108.385      2.225      0.069      0.650
 C1   C5 #12     H25    3    1    5    0     109.154    108.385      0.769      0.008      0.650
 C1   C5 #12     H35    3    1    5    0     110.690    108.385      2.305      0.074      0.650
 H15  C5 #12     H25    5    1    5    0     109.215    108.836      0.379      0.002      0.516
 H15  C5 #12     H35    5    1    5    0     107.730    108.836     -1.106      0.014      0.516
 H25  C5 #12     H35    5    1    5    0     109.412    108.836      0.576      0.004      0.516
 O1   C6 #13     N4     7    3   10    0     123.405    127.152     -3.747      0.286      0.907
 O1   C6 #13     C4     7    3   22    0     121.744    121.851     -0.107      0.000      1.093
 N4   C6 #13     C4    10    3   22    0     114.839    113.651      1.188      0.033      1.076

     TOTAL ANGLE STRAIN ENERGY =     4.9271


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N3   O2 #2      H2     9    6   21    0     102.557      0.965      0.006      0.004      0.300
 H2   O2 #2      N3    21    6    9    0     102.557      0.965      0.003      0.001      0.100
 N2   O3 #3      H3     9    6   21    0     103.017      1.425      0.005      0.005      0.300
 H3   O3 #3      N2    21    6    9    0     103.017      1.425      0.004      0.001      0.100
 C2   N1 #4      C3     3   40   22    0     120.692      6.272      0.018      0.087      0.300
 C3   N1 #4      C2    22   40    3    0     120.692      6.272     -0.005     -0.023      0.300
 C2   N1 #4      C4     3   40   22    0     117.807      3.387      0.018      0.047      0.300
 C4   N1 #4      C2    22   40    3    0     117.807      3.387      0.008      0.020      0.300
 C3   N1 #4      C4    22   40   22    5      62.395      4.618     -0.005     -0.017      0.300
 C4   N1 #4      C3    22   40   22    5      62.395      4.618      0.008      0.027      0.300
 O3   N2 #5      C1     6    9    3    0     111.057      4.185      0.005      0.016      0.300
 C1   N2 #5      O3     3    9    6    0     111.057      4.185      0.015      0.046      0.300
 O2   N3 #6      C2     6    9    3    0     111.636      4.764      0.006      0.022      0.300
 C2   N3 #6      O2     3    9    6    0     111.636      4.764      0.013      0.046      0.300
 C6   N4 #7      H14    3   10   28    0     118.509     -1.768     -0.007      0.004      0.137
 H14  N4 #7      C6    28   10    3    0     118.509     -1.768     -0.005      0.002      0.066
 C6   N4 #7      H24    3   10   28    0     120.486      0.209     -0.007      0.000      0.137
 H24  N4 #7      C6    28   10    3    0     120.486      0.209      0.002      0.000      0.066
 H14  N4 #7      H24   28   10   28    0     119.282      3.652     -0.005     -0.004      0.081
 H24  N4 #7      H14   28   10   28    0     119.282      3.652      0.002      0.001      0.081
 N2   C1 #8      C2     9    3    3    1     117.561      1.857      0.015      0.020      0.300
 C2   C1 #8      N2     3    3    9    1     117.561      1.857      0.044      0.062      0.300
 N2   C1 #8      C5     9    3    1    0     125.697      5.909      0.015      0.065      0.300
 C5   C1 #8      N2     1    3    9    0     125.697      5.909      0.013      0.057      0.300
 C2   C1 #8      C5     3    3    1    2     116.737      2.125      0.044      0.034      0.145
 C5   C1 #8      C2     1    3    3    2     116.737      2.125      0.013      0.021      0.303
 N1   C2 #9      N3    40    3    9    0     129.245      1.167      0.018      0.014      0.260
 N3   C2 #9      N1     9    3   40    0     129.245      1.167      0.013      0.026      0.680
 N1   C2 #9      C1    40    3    3    1     116.534     -0.590      0.018     -0.008      0.300
 C1   C2 #9      N1     3    3   40    1     116.534     -0.590      0.044     -0.020      0.300
 N3   C2 #9      C1     9    3    3    1     114.161     -1.543      0.013     -0.015      0.300
 C1   C2 #9      N3     3    3    9    1     114.161     -1.543      0.044     -0.051      0.300
 N1   C3 #10     C4    40   22   22    5      59.212     -1.951     -0.005      0.007      0.300
 C4   C3 #10     N1    22   22   40    5      59.212     -1.951      0.014     -0.021      0.300
 N1   C3 #10     H13   40   22    5    0     115.991      3.136     -0.005     -0.012      0.300
 H13  C3 #10     N1     5   22   40    0     115.991      3.136     -0.002     -0.001      0.100
 N1   C3 #10     H23   40   22    5    0     113.269      0.414     -0.005     -0.002      0.300
 H23  C3 #10     N1     5   22   40    0     113.269      0.414     -0.001      0.000      0.100
 C4   C3 #10     H13   22   22    5    0     118.571      0.696      0.014      0.003      0.108
 H13  C3 #10     C4     5   22   22    0     118.571      0.696     -0.002      0.000      0.181
 C4   C3 #10     H23   22   22    5    0     118.940      1.065      0.014      0.004      0.108
 H23  C3 #10     C4     5   22   22    0     118.940      1.065     -0.001     -0.001      0.181
 H13  C3 #10     H23    5   22    5    0     117.285      2.347     -0.002     -0.002      0.254
 H23  C3 #10     H13    5   22    5    0     117.285      2.347     -0.001     -0.002      0.254
 N1   C4 #11     C3    40   22   22    5      58.393     -2.770      0.008     -0.016      0.300
 C3   C4 #11     N1    22   22   40    5      58.393     -2.770      0.014     -0.029      0.300
 N1   C4 #11     C6    40   22    3    0     115.559      1.271      0.008      0.007      0.300
 C6   C4 #11     N1     3   22   40    0     115.559      1.271      0.011      0.010      0.300
 N1   C4 #11     H4    40   22    5    0     116.924      4.069      0.008      0.024      0.300
 H4   C4 #11     N1     5   22   40    0     116.924      4.069      0.001      0.001      0.100
 C3   C4 #11     C6    22   22    3    0     121.234      1.982      0.014      0.021      0.300
 C6   C4 #11     C3     3   22   22    0     121.234      1.982      0.011      0.016      0.300
 C3   C4 #11     H4    22   22    5    0     116.509     -1.366      0.014     -0.005      0.108
 H4   C4 #11     C3     5   22   22    0     116.509     -1.366      0.001     -0.001      0.181
 C6   C4 #11     H4     3   22    5    0     115.814     -0.924      0.011     -0.008      0.300
 H4   C4 #11     C6     5   22    3    0     115.814     -0.924      0.001      0.000      0.100
 C1   C5 #12     H15    3    1    5    0     110.610      2.225      0.013      0.011      0.157
 H15  C5 #12     C1     5    1    3    0     110.610      2.225      0.000      0.000      0.115
 C1   C5 #12     H25    3    1    5    0     109.154      0.769      0.013      0.004      0.157
 H25  C5 #12     C1     5    1    3    0     109.154      0.769      0.000      0.000      0.115
 C1   C5 #12     H35    3    1    5    0     110.690      2.305      0.013      0.012      0.157
 H35  C5 #12     C1     5    1    3    0     110.690      2.305      0.000      0.000      0.115
 H15  C5 #12     H25    5    1    5    0     109.215      0.379      0.000      0.000      0.115
 H25  C5 #12     H15    5    1    5    0     109.215      0.379      0.000      0.000      0.115
 H15  C5 #12     H35    5    1    5    0     107.730     -1.106      0.000      0.000      0.115
 H35  C5 #12     H15    5    1    5    0     107.730     -1.106      0.000      0.000      0.115
 H25  C5 #12     H35    5    1    5    0     109.412      0.576      0.000      0.000      0.115
 H35  C5 #12     H25    5    1    5    0     109.412      0.576      0.000      0.000      0.115
 O1   C6 #13     N4     7    3   10    0     123.405     -3.747      0.000      0.000      0.771
 N4   C6 #13     O1    10    3    7    0     123.405     -3.747     -0.007      0.022      0.353
 O1   C6 #13     C4     7    3   22    0     121.744     -0.107      0.000      0.000      0.300
 C4   C6 #13     O1    22    3    7    0     121.744     -0.107      0.011     -0.001      0.300
 N4   C6 #13     C4    10    3   22    0     114.839      1.188     -0.007     -0.006      0.300
 C4   C6 #13     N4    22    3   10    0     114.839      1.188      0.011      0.010      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5361


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C3   C4 #11         3 40 22 22       -57.655      -0.364     -0.005
 C2   N1   C4   C3 #10         3 40 22 22        55.220      -0.334     -0.005
 C3   N1   C4   C2 #9         22 40 22  3       -55.067      -0.332     -0.005
 C6   N4   H14  H24 #17        3 10 28 28        12.936      -0.070     -0.019
 C6   N4   H24  H14 #16        3 10 28 28       -13.196      -0.073     -0.019
 H14  N4   H24  C6 #13        28 10 28  3        13.034      -0.071     -0.019
 N2   C1   C2   C5 #12         9  3  3  1        -0.664       0.001      0.130
 N2   C1   C5   C2 #9          9  3  1  3         0.725       0.001      0.130
 C2   C1   C5   N2 #5          3  3  1  9        -0.659       0.001      0.130
 N1   C2   N3   C1 #8         40  3  9  3        -2.685       0.021      0.130
 N1   C2   C1   N3 #6         40  3  3  9         2.324       0.015      0.130
 N3   C2   C1   N1 #4          9  3  3 40        -2.279       0.015      0.130
 O1   C6   N4   C4 #11         7  3 10 22        -1.119       0.004      0.130
 O1   C6   C4   N4 #7          7  3 22 10         1.098       0.003      0.130
 N4   C6   C4   O1 #1         10  3 22  7        -1.029       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.1792


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C6 #13     N4 #7      H14       7   3  10  28     0      -7.866     1.086   1.435   4.975  -0.454
 O1   C6 #13     N4 #7      H24       7   3  10  28     0    -172.809     0.068   1.435   4.975  -0.454
 O1   C6 #13     C4 #11     N1        7   3  22  40     0     125.577     0.656   0.000   0.400   0.400
 O1   C6 #13     C4 #11     C3        7   3  22  22     0      58.493     0.291   0.000   0.400   0.400
 O1   C6 #13     C4 #11     H4        7   3  22   5     0     -92.340     0.624   0.000   0.400   0.400
 O2   N3 #6      C2 #9      N1        6   9   3  40     0       0.315     0.000   0.000  16.000   0.000
 O2   N3 #6      C2 #9      C1        6   9   3   3     0    -176.741     0.052   0.000  16.000   0.000
 O3   N2 #5      C1 #8      C2        6   9   3   3     0    -179.000     0.005   0.000  16.000   0.000
 O3   N2 #5      C1 #8      C5        6   9   3   1     0       0.183     0.000   0.000  16.000   0.000
 N1   C2 #9      C1 #8      N2       40   3   3   9     1     -41.555     0.264   0.000   0.600   0.000
 N1   C2 #9      C1 #8      C5       40   3   3   1     1     139.188     0.256   0.000   0.600   0.000
 N1   C3 #10     C4 #11     C6       40  22  22   3     0     102.667     0.191   0.000   0.000   0.236
 N1   C3 #10     C4 #11     H4       40  22  22   5     0    -106.691     0.208   0.000   0.000   0.236
 N1   C4 #11     C3 #10     H13      40  22  22   5     0     104.855     0.201   0.000   0.000   0.236
 N1   C4 #11     C3 #10     H23      40  22  22   5     0    -101.305     0.184   0.000   0.000   0.236
 N1   C4 #11     C6 #13     N4       40  22   3  10     0     -55.633     0.000   0.000   0.000   0.000
 N2   C1 #8      C2 #9      N3        9   3   3   9     1     135.897     0.291   0.000   0.600   0.000
 N2   C1 #8      C5 #12     H15       9   3   1   5     0     158.581     0.138   0.000   0.400   0.300
 N2   C1 #8      C5 #12     H25       9   3   1   5     0     -81.231     0.474   0.000   0.400   0.300
 N2   C1 #8      C5 #12     H35       9   3   1   5     0      39.252     0.240   0.000   0.400   0.300
 N3   C2 #9      N1 #4      C3        9   3  40  22     0      54.877     2.609   0.000   3.900   0.000
 N3   C2 #9      N1 #4      C4        9   3  40  22     0     127.650     2.445   0.000   3.900   0.000
 N3   C2 #9      C1 #8      C5        9   3   3   1     1     -43.360     0.283   0.000   0.600   0.000
 N4   C6 #13     C4 #11     C3       10   3  22  22     0    -122.717     0.000   0.000   0.000   0.000
 N4   C6 #13     C4 #11     H4       10   3  22   5     0      86.450     0.000   0.000   0.000   0.000
 C1   N2 #5      O3 #3      H3        3   9   6  21     0     173.078     0.052   0.000   3.600   0.000
 C1   C2 #9      N1 #4      C3        3   3  40  22     2    -128.125     2.228   0.000   3.600   0.000
 C1   C2 #9      N1 #4      C4        3   3  40  22     2     -55.351     2.436   0.000   3.600   0.000
 C2   N1 #4      C3 #10     C4        3  40  22  22     0     107.566     0.267   0.000   0.000   0.297
 C2   N1 #4      C3 #10     H13       3  40  22   5     0      -1.634     0.296   0.000   0.000   0.297
 C2   N1 #4      C3 #10     H23       3  40  22   5     0    -141.523     0.212   0.000   0.000   0.297
 C2   N1 #4      C4 #11     C3        3  40  22  22     0    -112.050     0.284   0.000   0.000   0.297
 C2   N1 #4      C4 #11     C6        3  40  22   3     0     135.580     0.250   0.000   0.000   0.297
 C2   N1 #4      C4 #11     H4        3  40  22   5     0      -6.071     0.290   0.000   0.000   0.297
 C2   N3 #6      O2 #2      H2        3   9   6  21     0     173.623     0.044   0.000   3.600   0.000
 C2   C1 #8      C5 #12     H15       3   3   1   5     2     -22.231     0.311   0.000   0.000   0.446
 C2   C1 #8      C5 #12     H25       3   3   1   5     2      97.958     0.313   0.000   0.000   0.446
 C2   C1 #8      C5 #12     H35       3   3   1   5     2    -141.559     0.318   0.000   0.000   0.446
 C3   N1 #4      C4 #11     C6       22  40  22   3     0    -112.370     0.285   0.000   0.000   0.297
 C3   N1 #4      C4 #11     H4       22  40  22   5     0     105.978     0.259   0.000   0.000   0.297
 C4   N1 #4      C3 #10     H13      22  40  22   5     0    -109.200     0.274   0.000   0.000   0.297
 C4   N1 #4      C3 #10     H23      22  40  22   5     0     110.911     0.280   0.000   0.000   0.297
 C4   C6 #13     N4 #7      H14      22   3  10  28     0     173.366     0.080   0.000   6.000   0.000
 C4   C6 #13     N4 #7      H24      22   3  10  28     0       8.423     0.129   0.000   6.000   0.000
 C6   C4 #11     C3 #10     H13       3  22  22   5     0    -152.477     0.103   0.000   0.000   0.236
 C6   C4 #11     C3 #10     H23       3  22  22   5     0       1.363     0.236   0.000   0.000   0.236
 H13  C3 #10     C4 #11     H4        5  22  22   5     0      -1.835     0.235   0.000   0.000   0.236
 H23  C3 #10     C4 #11     H4        5  22  22   5     0     152.005     0.106   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    19.8568


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    54.377    11.578    30.915   -19.336    27.103    15.696

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      O1 #1       3.464   -0.052    0.169   -0.221   15.673  3.717  0.070 
 N1 #4      O2 #2       2.707    1.732    2.886   -1.154   11.810  3.742  0.071 
 N1 #4      O3 #3       4.234   -0.049    0.014   -0.063   10.136  3.742  0.071 
 N2 #5      N1 #4       2.886    1.092    2.008   -0.915   16.883  3.841  0.072 
 N3 #6      N2 #5       3.443   -0.031    0.239   -0.269   18.765  3.789  0.072 
 N4 #7      O3 #3       3.981   -0.063    0.032   -0.095   22.211  3.742  0.071 
 N4 #7      N1 #4       2.936    1.033    1.926   -0.893   25.889  3.890  0.072 
 N4 #7      N2 #5       3.133    0.300    0.840   -0.540   42.816  3.841  0.072 
 C1 #8      O2 #2       3.644   -0.062    0.114   -0.176   -8.839  3.799  0.067 
 C1 #8      N4 #7       3.784   -0.065    0.115   -0.181  -26.951  3.938  0.070 
 C2 #9      O3 #3       3.666   -0.064    0.106   -0.169  -11.293  3.799  0.067 
 C2 #9      N4 #7       3.846   -0.068    0.094   -0.163  -34.093  3.938  0.070 
 C3 #10     O1 #1       3.127    0.200    0.647   -0.447    1.385  3.776  0.066 
 C3 #10     O2 #2       2.919    0.753    1.494   -0.741    1.169  3.799  0.067 
 C3 #10     N2 #5       4.223   -0.057    0.024   -0.081    1.236  3.892  0.069 
 C3 #10     N3 #6       3.140    0.353    0.909   -0.556    1.242  3.892  0.069 
 C3 #10     N4 #7       3.599   -0.036    0.215   -0.251    1.692  3.938  0.070 
 C3 #10     C1 #8       3.673   -0.042    0.188   -0.230   -0.807  3.984  0.068 
 C4 #11     O2 #2       3.890   -0.065    0.050   -0.115   -1.960  3.799  0.067 
 C4 #11     N2 #5       3.298    0.118    0.523   -0.405   -3.511  3.892  0.069 
 C4 #11     N3 #6       3.563   -0.037    0.209   -0.246   -2.440  3.892  0.069 
 C4 #11     C1 #8       3.024    0.899    1.708   -0.809    2.175  3.984  0.068 
 C5 #12     O2 #2       4.262   -0.047    0.014   -0.061   -1.583  3.771  0.068 
 C5 #12     O3 #3       2.687    1.972    3.185   -1.213   -1.871  3.771  0.068 
 C5 #12     N1 #4       3.726   -0.062    0.130   -0.193   -1.561  3.914  0.070 
 C5 #12     N3 #6       2.902    1.070    1.959   -0.889   -2.640  3.867  0.069 
 C5 #12     C4 #11      4.051   -0.066    0.051   -0.117    0.341  3.961  0.068 
 C6 #13     N2 #5       3.741   -0.065    0.114   -0.179  -28.311  3.892  0.069 
 C6 #13     C1 #8       3.952   -0.068    0.075   -0.143   20.334  3.984  0.068 
 C6 #13     C2 #9       3.631   -0.032    0.216   -0.248   21.312  3.984  0.068 
 H2 #14     C2 #9       3.008   -0.016    0.104   -0.120   16.290  3.299  0.033 
 H3 #15     C1 #8       3.008   -0.016    0.104   -0.120   12.674  3.299  0.033 
 H14 #16    O1 #1       2.524   -0.018    0.012   -0.031  -20.406  2.443  0.019 
 H14 #16    C4 #11      3.319   -0.033    0.030   -0.063    1.887  3.299  0.033 
 H24 #17    N1 #4       2.671   -0.017    0.012   -0.029  -17.522  2.602  0.017 
 H24 #17    N2 #5       2.199    0.020    0.115   -0.095  -28.030  2.561  0.018 
 H24 #17    C1 #8       3.019   -0.017    0.099   -0.117   15.574  3.299  0.033 
 H24 #17    C2 #9       3.285   -0.033    0.035   -0.067   18.422  3.299  0.033 
 H24 #17    C4 #11      2.546    0.344    0.695   -0.351    2.449  3.299  0.033 
 H13 #18    O2 #2       2.615    0.278    0.614   -0.336   -4.200  3.325  0.035 
 H13 #18    N3 #6       2.947    0.058    0.245   -0.187   -5.683  3.489  0.031 
 H13 #18    C1 #8       3.894   -0.024    0.011   -0.035    3.275  3.633  0.027 
 H13 #18    C2 #9       2.646    0.619    1.045   -0.427    4.619  3.633  0.027 
 H13 #18    C6 #13      3.525   -0.027    0.040   -0.067    4.388  3.633  0.027 
 H23 #19    O1 #1       3.045   -0.025    0.092   -0.117   -6.115  3.280  0.036 
 H23 #19    O2 #2       3.385   -0.035    0.028   -0.063   -3.258  3.325  0.035 
 H23 #19    N4 #7       3.836   -0.025    0.011   -0.037   -6.837  3.563  0.030 
 H23 #19    C2 #9       3.313   -0.013    0.087   -0.100    3.703  3.633  0.027 
 H23 #19    C6 #13      2.819    0.266    0.550   -0.284    5.469  3.633  0.027 
 H4 #20     O1 #1       2.971   -0.013    0.125   -0.138   -4.700  3.280  0.036 
 H4 #20     N2 #5       3.290   -0.026    0.065   -0.091   -5.100  3.489  0.031 
 H4 #20     N3 #6       3.672   -0.028    0.016   -0.045   -4.577  3.489  0.031 
 H4 #20     N4 #7       2.946    0.094    0.298   -0.204   -6.650  3.563  0.030 
 H4 #20     C1 #8       2.835    0.244    0.518   -0.274    4.477  3.633  0.027 
 H4 #20     C2 #9       2.621    0.693    1.147   -0.454    4.663  3.633  0.027 
 H4 #20     C5 #12      3.507   -0.027    0.039   -0.066    0.569  3.599  0.028 
 H4 #20     H13 #18     2.514    0.038    0.166   -0.128    0.972  2.970  0.022 
 H4 #20     H23 #19     3.131   -0.020    0.011   -0.031    0.783  2.970  0.022 
 H15 #21    N1 #4       3.763   -0.027    0.015   -0.042    0.000  3.563  0.030 
 H15 #21    N2 #5       3.349   -0.029    0.052   -0.081    0.000  3.489  0.031 
 H15 #21    N3 #6       2.701    0.312    0.639   -0.327    0.000  3.489  0.031 
 H15 #21    C2 #9       2.642    0.629    1.059   -0.430    0.000  3.633  0.027 
 H25 #22    O3 #3       2.963   -0.002    0.148   -0.150    0.000  3.325  0.035 
 H25 #22    N2 #5       2.957    0.053    0.236   -0.183    0.000  3.489  0.031 
 H25 #22    N3 #6       3.127   -0.005    0.122   -0.127    0.000  3.489  0.031 
 H25 #22    C2 #9       3.139    0.024    0.166   -0.142    0.000  3.633  0.027 
 H35 #23    O3 #3       2.459    0.659    1.156   -0.498    0.000  3.325  0.035 
 H35 #23    N2 #5       2.743    0.246    0.543   -0.297    0.000  3.489  0.031 
 H35 #23    C2 #9       3.431   -0.023    0.057   -0.080    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDNEU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    O1 #2         6    O2 #3         6    C1 #4         1
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13       1    H1 #14       21    H11 #15       5    H12 #16       5
 H13 #17       5    H21 #18       5    H22 #19       5    H23 #20       5
 H31 #21       5    H32 #22       5    H33 #23       5    H51 #24       5
 H52 #25       5    H61 #26       5    H62 #27       5    H71 #28       5
 H72 #29       5    H81 #30       5    H82 #31       5    H91 #32       5
 H101 #33      5    H102 #34      5    H103 #35      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     O1 #2       OR     O2 #3       OR     C1 #4       CR  
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     CR     H1 #14      HOR    H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H21 #18     HC     H22 #19     HC     H23 #20     HC  
 H31 #21     HC     H32 #22     HC     H33 #23     HC     H51 #24     HC  
 H52 #25     HC     H61 #26     HC     H62 #27     HC     H71 #28     HC  
 H72 #29     HC     H81 #30     HC     H82 #31     HC     H91 #32     HC  
 H101 #33    HC     H102 #34    HC     H103 #35    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.322    O1 #2     -0.560    O2 #3     -0.680    C1 #4     -0.081
 C2 #5     -0.081    C3 #6     -0.081    C4 #7      0.200    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.280
 C10 #13    0.280    H1 #14     0.400    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H61 #26    0.000    H62 #27    0.000    H71 #28    0.000
 H72 #29    0.000    H81 #30    0.000    H82 #31    0.000    H91 #32    0.000
 H101 #33   0.000    H102 #34   0.000    H103 #35   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    H1 #14     0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H61 #26    0.000    H62 #27    0.000    H71 #28    0.000
 H72 #29    0.000    H81 #30    0.000    H82 #31    0.000    H91 #32    0.000
 H101 #33   0.000    H102 #34   0.000    H103 #35   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.57412
 
 Bond Stretching         13.27077
 Angle Bending            9.53065
 Out-of-Plane Bending     0.00000
 Stretch-Bend           -11.34504
 Bond Torsion
     Rotatable Bonds      2.24571
     Ring Bonds          -1.18767
     Total Torsion        1.05804
 Nonbonded
     vdW Repulsion       46.39028
     vdW Attraction     -32.31088
     Net vdW             14.07940
 Electrostatic           19.98030
 
     RMS gradient =  1.55E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     C1 #4         19    1     0      1.875    1.830    0.045     0.378     2.866
 SI1 #1     C2 #5         19    1     0      1.878    1.830    0.048     0.432     2.866
 SI1 #1     C3 #6         19    1     0      1.875    1.830    0.045     0.382     2.866
 SI1 #1     C4 #7         19    1     0      2.097    1.830    0.267     9.287     2.866
 O1 #2      C4 #7          6    1     0      1.455    1.418    0.037     0.463     5.047
 O1 #2      C10 #13        6    1     0      1.418    1.418    0.000     0.000     5.047
 O2 #3      C9 #12         6    1     0      1.431    1.418    0.013     0.057     5.047
 O2 #3      H1 #14         6   21     0      0.973    0.972    0.001     0.001     7.794
 C1 #4      H11 #15        1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #4      H12 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #4      H13 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #5      H21 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H22 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H23 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H31 #21        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H32 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #6      H33 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #7      C5 #8          1    1     0      1.560    1.508    0.052     0.747     4.258
 C4 #7      C9 #12         1    1     0      1.564    1.508    0.056     0.849     4.258
 C5 #8      C6 #9          1    1     0      1.532    1.508    0.024     0.169     4.258
 C5 #8      H51 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #8      H52 #25        1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #9      C7 #10         1    1     0      1.526    1.508    0.018     0.093     4.258
 C6 #9      H61 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #9      H62 #27        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #10     C8 #11         1    1     0      1.529    1.508    0.021     0.134     4.258
 C7 #10     H71 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H72 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #11     C9 #12         1    1     0      1.537    1.508    0.029     0.237     4.258
 C8 #11     H81 #30        1    5     0      1.097    1.093    0.004     0.004     4.766
 C8 #11     H82 #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H91 #32        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H101 #33       1    5     0      1.090    1.093   -0.003     0.002     4.766
 C10 #13    H102 #34       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #13    H103 #35       1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =    13.2708


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     C2     1   19    1    0     111.151    113.339     -2.188      0.066      0.616
 C1   SI1 #1     C3     1   19    1    0     110.349    113.339     -2.990      0.123      0.616
 C1   SI1 #1     C4     1   19    1    0     108.687    113.339     -4.652      0.302      0.616
 C2   SI1 #1     C3     1   19    1    0     110.252    113.339     -3.087      0.132      0.616
 C2   SI1 #1     C4     1   19    1    0     106.764    113.339     -6.575      0.611      0.616
 C3   SI1 #1     C4     1   19    1    0     109.550    113.339     -3.789      0.199      0.616
 C4   O1 #2      C10    1    6    1    0     117.723    106.926     10.797      2.829      1.197
 C9   O2 #3      H1     1    6   21    0     107.641    106.503      1.138      0.022      0.793
 SI1  C1 #4      H11   19    1    5    0     110.261    113.195     -2.934      0.087      0.450
 SI1  C1 #4      H12   19    1    5    0     110.833    113.195     -2.362      0.056      0.450
 SI1  C1 #4      H13   19    1    5    0     111.604    113.195     -1.591      0.025      0.450
 H11  C1 #4      H12    5    1    5    0     107.911    108.836     -0.925      0.010      0.516
 H11  C1 #4      H13    5    1    5    0     107.881    108.836     -0.955      0.010      0.516
 H12  C1 #4      H13    5    1    5    0     108.220    108.836     -0.616      0.004      0.516
 SI1  C2 #5      H21   19    1    5    0     110.925    113.195     -2.270      0.052      0.450
 SI1  C2 #5      H22   19    1    5    0     110.605    113.195     -2.590      0.067      0.450
 SI1  C2 #5      H23   19    1    5    0     110.493    113.195     -2.702      0.073      0.450
 H21  C2 #5      H22    5    1    5    0     108.294    108.836     -0.542      0.003      0.516
 H21  C2 #5      H23    5    1    5    0     108.180    108.836     -0.656      0.005      0.516
 H22  C2 #5      H23    5    1    5    0     108.253    108.836     -0.583      0.004      0.516
 SI1  C3 #6      H31   19    1    5    0     110.303    113.195     -2.892      0.084      0.450
 SI1  C3 #6      H32   19    1    5    0     111.162    113.195     -2.033      0.041      0.450
 SI1  C3 #6      H33   19    1    5    0     111.007    113.195     -2.188      0.048      0.450
 H31  C3 #6      H32    5    1    5    0     107.986    108.836     -0.850      0.008      0.516
 H31  C3 #6      H33    5    1    5    0     107.863    108.836     -0.973      0.011      0.516
 H32  C3 #6      H33    5    1    5    0     108.400    108.836     -0.436      0.002      0.516
 SI1  C4 #7      O1    19    1    6    0     111.818    117.214     -5.396      0.600      0.906
 SI1  C4 #7      C5    19    1    1    0     106.989    115.436     -8.447      1.251      0.755
 SI1  C4 #7      C9    19    1    1    0     110.788    115.436     -4.648      0.369      0.755
 O1   C4 #7      C5     6    1    1    0     104.666    108.133     -3.467      0.268      0.992
 O1   C4 #7      C9     6    1    1    0     113.176    108.133      5.043      0.534      0.992
 C5   C4 #7      C9     1    1    1    0     109.001    109.608     -0.607      0.007      0.851
 C4   C5 #8      C6     1    1    1    0     111.673    109.608      2.065      0.078      0.851
 C4   C5 #8      H51    1    1    5    0     111.107    110.549      0.558      0.004      0.636
 C4   C5 #8      H52    1    1    5    0     110.188    110.549     -0.361      0.002      0.636
 C6   C5 #8      H51    1    1    5    0     108.348    110.549     -2.201      0.069      0.636
 C6   C5 #8      H52    1    1    5    0     108.106    110.549     -2.443      0.085      0.636
 H51  C5 #8      H52    5    1    5    0     107.265    108.836     -1.571      0.028      0.516
 C5   C6 #9      C7     1    1    1    0     111.891    109.608      2.283      0.096      0.851
 C5   C6 #9      H61    1    1    5    0     109.419    110.549     -1.130      0.018      0.636
 C5   C6 #9      H62    1    1    5    0     109.835    110.549     -0.714      0.007      0.636
 C7   C6 #9      H61    1    1    5    0     109.474    110.549     -1.075      0.016      0.636
 C7   C6 #9      H62    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 H61  C6 #9      H62    5    1    5    0     106.616    108.836     -2.220      0.057      0.516
 C6   C7 #10     C8     1    1    1    0     112.057    109.608      2.449      0.110      0.851
 C6   C7 #10     H71    1    1    5    0     109.553    110.549     -0.996      0.014      0.636
 C6   C7 #10     H72    1    1    5    0     109.322    110.549     -1.227      0.021      0.636
 C8   C7 #10     H71    1    1    5    0     109.509    110.549     -1.040      0.015      0.636
 C8   C7 #10     H72    1    1    5    0     109.601    110.549     -0.948      0.013      0.636
 H71  C7 #10     H72    5    1    5    0     106.650    108.836     -2.186      0.055      0.516
 C7   C8 #11     C9     1    1    1    0     111.954    109.608      2.346      0.101      0.851
 C7   C8 #11     H81    1    1    5    0     108.375    110.549     -2.174      0.067      0.636
 C7   C8 #11     H82    1    1    5    0     109.266    110.549     -1.283      0.023      0.636
 C9   C8 #11     H81    1    1    5    0     109.820    110.549     -0.729      0.007      0.636
 C9   C8 #11     H82    1    1    5    0     110.218    110.549     -0.331      0.002      0.636
 H81  C8 #11     H82    5    1    5    0     107.067    108.836     -1.769      0.036      0.516
 O2   C9 #12     C4     6    1    1    0     110.988    108.133      2.855      0.174      0.992
 O2   C9 #12     C8     6    1    1    0     108.185    108.133      0.052      0.000      0.992
 O2   C9 #12     H91    6    1    5    0     106.912    108.577     -1.665      0.048      0.781
 C4   C9 #12     C8     1    1    1    0     110.854    109.608      1.246      0.029      0.851
 C4   C9 #12     H91    1    1    5    0     110.751    110.549      0.202      0.001      0.636
 C8   C9 #12     H91    1    1    5    0     109.025    110.549     -1.524      0.033      0.636
 O1   C10 #13    H101   6    1    5    0     111.738    108.577      3.161      0.167      0.781
 O1   C10 #13    H102   6    1    5    0     107.675    108.577     -0.902      0.014      0.781
 O1   C10 #13    H103   6    1    5    0     111.639    108.577      3.062      0.157      0.781
 H101 C10 #13    H102   5    1    5    0     107.607    108.836     -1.229      0.017      0.516
 H101 C10 #13    H103   5    1    5    0     110.453    108.836      1.617      0.029      0.516
 H102 C10 #13    H103   5    1    5    0     107.510    108.836     -1.326      0.020      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.5306


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     C2     1   19    1    0     111.151     -2.188      0.045     -0.074      0.300
 C2   SI1 #1     C1     1   19    1    0     111.151     -2.188      0.048     -0.079      0.300
 C1   SI1 #1     C3     1   19    1    0     110.349     -2.990      0.045     -0.101      0.300
 C3   SI1 #1     C1     1   19    1    0     110.349     -2.990      0.045     -0.101      0.300
 C1   SI1 #1     C4     1   19    1    0     108.687     -4.652      0.045     -0.157      0.300
 C4   SI1 #1     C1     1   19    1    0     108.687     -4.652      0.267     -0.935      0.300
 C2   SI1 #1     C3     1   19    1    0     110.252     -3.087      0.048     -0.112      0.300
 C3   SI1 #1     C2     1   19    1    0     110.252     -3.087      0.045     -0.105      0.300
 C2   SI1 #1     C4     1   19    1    0     106.764     -6.575      0.048     -0.238      0.300
 C4   SI1 #1     C2     1   19    1    0     106.764     -6.575      0.267     -1.322      0.300
 C3   SI1 #1     C4     1   19    1    0     109.550     -3.789      0.045     -0.129      0.300
 C4   SI1 #1     C3     1   19    1    0     109.550     -3.789      0.267     -0.762      0.300
 C4   O1 #2      C10    1    6    1    0     117.723     10.797      0.037      0.310      0.309
 C10  O1 #2      C4     1    6    1    0     117.723     10.797      0.000      0.004      0.309
 C9   O2 #3      H1     1    6   21    0     107.641      1.138      0.013      0.009      0.256
 H1   O2 #3      C9    21    6    1    0     107.641      1.138      0.001      0.000      0.143
 SI1  C1 #4      H11   19    1    5    0     110.261     -2.934      0.045     -0.115      0.350
 H11  C1 #4      SI1    5    1   19    0     110.261     -2.934      0.001      0.000      0.050
 SI1  C1 #4      H12   19    1    5    0     110.833     -2.362      0.045     -0.093      0.350
 H12  C1 #4      SI1    5    1   19    0     110.833     -2.362      0.001      0.000      0.050
 SI1  C1 #4      H13   19    1    5    0     111.604     -1.591      0.045     -0.063      0.350
 H13  C1 #4      SI1    5    1   19    0     111.604     -1.591      0.000      0.000      0.050
 H11  C1 #4      H12    5    1    5    0     107.911     -0.925      0.001      0.000      0.115
 H12  C1 #4      H11    5    1    5    0     107.911     -0.925      0.001      0.000      0.115
 H11  C1 #4      H13    5    1    5    0     107.881     -0.955      0.001      0.000      0.115
 H13  C1 #4      H11    5    1    5    0     107.881     -0.955      0.000      0.000      0.115
 H12  C1 #4      H13    5    1    5    0     108.220     -0.616      0.001      0.000      0.115
 H13  C1 #4      H12    5    1    5    0     108.220     -0.616      0.000      0.000      0.115
 SI1  C2 #5      H21   19    1    5    0     110.925     -2.270      0.048     -0.096      0.350
 H21  C2 #5      SI1    5    1   19    0     110.925     -2.270      0.001      0.000      0.050
 SI1  C2 #5      H22   19    1    5    0     110.605     -2.590      0.048     -0.109      0.350
 H22  C2 #5      SI1    5    1   19    0     110.605     -2.590      0.001      0.000      0.050
 SI1  C2 #5      H23   19    1    5    0     110.493     -2.702      0.048     -0.114      0.350
 H23  C2 #5      SI1    5    1   19    0     110.493     -2.702      0.001      0.000      0.050
 H21  C2 #5      H22    5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 H22  C2 #5      H21    5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 H21  C2 #5      H23    5    1    5    0     108.180     -0.656      0.001      0.000      0.115
 H23  C2 #5      H21    5    1    5    0     108.180     -0.656      0.001      0.000      0.115
 H22  C2 #5      H23    5    1    5    0     108.253     -0.583      0.001      0.000      0.115
 H23  C2 #5      H22    5    1    5    0     108.253     -0.583      0.001      0.000      0.115
 SI1  C3 #6      H31   19    1    5    0     110.303     -2.892      0.045     -0.114      0.350
 H31  C3 #6      SI1    5    1   19    0     110.303     -2.892      0.001      0.000      0.050
 SI1  C3 #6      H32   19    1    5    0     111.162     -2.033      0.045     -0.080      0.350
 H32  C3 #6      SI1    5    1   19    0     111.162     -2.033      0.000      0.000      0.050
 SI1  C3 #6      H33   19    1    5    0     111.007     -2.188      0.045     -0.087      0.350
 H33  C3 #6      SI1    5    1   19    0     111.007     -2.188      0.001      0.000      0.050
 H31  C3 #6      H32    5    1    5    0     107.986     -0.850      0.001      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     107.986     -0.850      0.000      0.000      0.115
 H31  C3 #6      H33    5    1    5    0     107.863     -0.973      0.001      0.000      0.115
 H33  C3 #6      H31    5    1    5    0     107.863     -0.973      0.001      0.000      0.115
 H32  C3 #6      H33    5    1    5    0     108.400     -0.436      0.000      0.000      0.115
 H33  C3 #6      H32    5    1    5    0     108.400     -0.436      0.001      0.000      0.115
 SI1  C4 #7      O1    19    1    6    0     111.818     -5.396      0.267     -1.808      0.500
 O1   C4 #7      SI1    6    1   19    0     111.818     -5.396      0.037     -0.151      0.300
 SI1  C4 #7      C5    19    1    1    0     106.989     -8.447      0.267     -2.831      0.500
 C5   C4 #7      SI1    1    1   19    0     106.989     -8.447      0.052     -0.331      0.300
 SI1  C4 #7      C9    19    1    1    0     110.788     -4.648      0.267     -1.558      0.500
 C9   C4 #7      SI1    1    1   19    0     110.788     -4.648      0.056     -0.195      0.300
 O1   C4 #7      C5     6    1    1    0     104.666     -3.467      0.037     -0.135      0.417
 C5   C4 #7      O1     1    1    6    0     104.666     -3.467      0.052     -0.078      0.173
 O1   C4 #7      C9     6    1    1    0     113.176      5.043      0.037      0.196      0.417
 C9   C4 #7      O1     1    1    6    0     113.176      5.043      0.056      0.122      0.173
 C5   C4 #7      C9     1    1    1    0     109.001     -0.607      0.052     -0.016      0.206
 C9   C4 #7      C5     1    1    1    0     109.001     -0.607      0.056     -0.017      0.206
 C4   C5 #8      C6     1    1    1    0     111.673      2.065      0.052      0.056      0.206
 C6   C5 #8      C4     1    1    1    0     111.673      2.065      0.024      0.026      0.206
 C4   C5 #8      H51    1    1    5    0     111.107      0.558      0.052      0.017      0.227
 H51  C5 #8      C4     5    1    1    0     111.107      0.558      0.003      0.000      0.070
 C4   C5 #8      H52    1    1    5    0     110.188     -0.361      0.052     -0.011      0.227
 H52  C5 #8      C4     5    1    1    0     110.188     -0.361      0.005      0.000      0.070
 C6   C5 #8      H51    1    1    5    0     108.348     -2.201      0.024     -0.030      0.227
 H51  C5 #8      C6     5    1    1    0     108.348     -2.201      0.003     -0.001      0.070
 C6   C5 #8      H52    1    1    5    0     108.106     -2.443      0.024     -0.034      0.227
 H52  C5 #8      C6     5    1    1    0     108.106     -2.443      0.005     -0.002      0.070
 H51  C5 #8      H52    5    1    5    0     107.265     -1.571      0.003     -0.002      0.115
 H52  C5 #8      H51    5    1    5    0     107.265     -1.571      0.005     -0.002      0.115
 C5   C6 #9      C7     1    1    1    0     111.891      2.283      0.024      0.028      0.206
 C7   C6 #9      C5     1    1    1    0     111.891      2.283      0.018      0.021      0.206
 C5   C6 #9      H61    1    1    5    0     109.419     -1.130      0.024     -0.015      0.227
 H61  C6 #9      C5     5    1    1    0     109.419     -1.130      0.003     -0.001      0.070
 C5   C6 #9      H62    1    1    5    0     109.835     -0.714      0.024     -0.010      0.227
 H62  C6 #9      C5     5    1    1    0     109.835     -0.714      0.004      0.000      0.070
 C7   C6 #9      H61    1    1    5    0     109.474     -1.075      0.018     -0.011      0.227
 H61  C6 #9      C7     5    1    1    0     109.474     -1.075      0.003     -0.001      0.070
 C7   C6 #9      H62    1    1    5    0     109.463     -1.086      0.018     -0.011      0.227
 H62  C6 #9      C7     5    1    1    0     109.463     -1.086      0.004     -0.001      0.070
 H61  C6 #9      H62    5    1    5    0     106.616     -2.220      0.003     -0.002      0.115
 H62  C6 #9      H61    5    1    5    0     106.616     -2.220      0.004     -0.002      0.115
 C6   C7 #10     C8     1    1    1    0     112.057      2.449      0.018      0.022      0.206
 C8   C7 #10     C6     1    1    1    0     112.057      2.449      0.021      0.027      0.206
 C6   C7 #10     H71    1    1    5    0     109.553     -0.996      0.018     -0.010      0.227
 H71  C7 #10     C6     5    1    1    0     109.553     -0.996      0.003     -0.001      0.070
 C6   C7 #10     H72    1    1    5    0     109.322     -1.227      0.018     -0.012      0.227
 H72  C7 #10     C6     5    1    1    0     109.322     -1.227      0.004     -0.001      0.070
 C8   C7 #10     H71    1    1    5    0     109.509     -1.040      0.021     -0.013      0.227
 H71  C7 #10     C8     5    1    1    0     109.509     -1.040      0.003     -0.001      0.070
 C8   C7 #10     H72    1    1    5    0     109.601     -0.948      0.021     -0.012      0.227
 H72  C7 #10     C8     5    1    1    0     109.601     -0.948      0.004     -0.001      0.070
 H71  C7 #10     H72    5    1    5    0     106.650     -2.186      0.003     -0.002      0.115
 H72  C7 #10     H71    5    1    5    0     106.650     -2.186      0.004     -0.002      0.115
 C7   C8 #11     C9     1    1    1    0     111.954      2.346      0.021      0.026      0.206
 C9   C8 #11     C7     1    1    1    0     111.954      2.346      0.029      0.035      0.206
 C7   C8 #11     H81    1    1    5    0     108.375     -2.174      0.021     -0.027      0.227
 H81  C8 #11     C7     5    1    1    0     108.375     -2.174      0.004     -0.001      0.070
 C7   C8 #11     H82    1    1    5    0     109.266     -1.283      0.021     -0.016      0.227
 H82  C8 #11     C7     5    1    1    0     109.266     -1.283      0.003     -0.001      0.070
 C9   C8 #11     H81    1    1    5    0     109.820     -0.729      0.029     -0.012      0.227
 H81  C8 #11     C9     5    1    1    0     109.820     -0.729      0.004      0.000      0.070
 C9   C8 #11     H82    1    1    5    0     110.218     -0.331      0.029     -0.005      0.227
 H82  C8 #11     C9     5    1    1    0     110.218     -0.331      0.003      0.000      0.070
 H81  C8 #11     H82    5    1    5    0     107.067     -1.769      0.004     -0.002      0.115
 H82  C8 #11     H81    5    1    5    0     107.067     -1.769      0.003     -0.001      0.115
 O2   C9 #12     C4     6    1    1    0     110.988      2.855      0.013      0.038      0.417
 C4   C9 #12     O2     1    1    6    0     110.988      2.855      0.056      0.069      0.173
 O2   C9 #12     C8     6    1    1    0     108.185      0.052      0.013      0.001      0.417
 C8   C9 #12     O2     1    1    6    0     108.185      0.052      0.029      0.001      0.173
 O2   C9 #12     H91    6    1    5    0     106.912     -1.665      0.013     -0.023      0.436
 H91  C9 #12     O2     5    1    6    0     106.912     -1.665      0.002      0.000      0.013
 C4   C9 #12     C8     1    1    1    0     110.854      1.246      0.056      0.036      0.206
 C8   C9 #12     C4     1    1    1    0     110.854      1.246      0.029      0.018      0.206
 C4   C9 #12     H91    1    1    5    0     110.751      0.202      0.056      0.006      0.227
 H91  C9 #12     C4     5    1    1    0     110.751      0.202      0.002      0.000      0.070
 C8   C9 #12     H91    1    1    5    0     109.025     -1.524      0.029     -0.025      0.227
 H91  C9 #12     C8     5    1    1    0     109.025     -1.524      0.002     -0.001      0.070
 O1   C10 #13    H101   6    1    5    0     111.738      3.161      0.000      0.001      0.436
 H101 C10 #13    O1     5    1    6    0     111.738      3.161     -0.003      0.000      0.013
 O1   C10 #13    H102   6    1    5    0     107.675     -0.902      0.000      0.000      0.436
 H102 C10 #13    O1     5    1    6    0     107.675     -0.902      0.001      0.000      0.013
 O1   C10 #13    H103   6    1    5    0     111.639      3.062      0.000      0.001      0.436
 H103 C10 #13    O1     5    1    6    0     111.639      3.062     -0.001      0.000      0.013
 H101 C10 #13    H102   5    1    5    0     107.607     -1.229     -0.003      0.001      0.115
 H102 C10 #13    H101   5    1    5    0     107.607     -1.229      0.001      0.000      0.115
 H101 C10 #13    H103   5    1    5    0     110.453      1.617     -0.003     -0.001      0.115
 H103 C10 #13    H101   5    1    5    0     110.453      1.617     -0.001      0.000      0.115
 H102 C10 #13    H103   5    1    5    0     107.510     -1.326      0.001      0.000      0.115
 H103 C10 #13    H102   5    1    5    0     107.510     -1.326     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =   -11.3450


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  C4 #7      O1 #2      C10      19   1   6   1     0     -72.243     0.020   0.000   0.000   0.200
 SI1  C4 #7      C5 #8      C6       19   1   1   1     0     176.329     0.003   0.000   0.000   0.300
 SI1  C4 #7      C5 #8      H51      19   1   1   5     0      55.232     0.005   0.000   0.000   0.300
 SI1  C4 #7      C5 #8      H52      19   1   1   5     0     -63.511     0.003   0.000   0.000   0.300
 SI1  C4 #7      C9 #12     O2       19   1   1   6     0     -53.835     0.008   0.000   0.000   0.300
 SI1  C4 #7      C9 #12     C8       19   1   1   1     0    -174.090     0.007   0.000   0.000   0.300
 SI1  C4 #7      C9 #12     H91      19   1   1   5     0      64.754     0.005   0.000   0.000   0.300
 O1   C4 #7      SI1 #1     C1        6   1  19   1     0      87.464     0.065   0.000   0.000   0.150
 O1   C4 #7      SI1 #1     C2        6   1  19   1     0     -32.516     0.065   0.000   0.000   0.150
 O1   C4 #7      SI1 #1     C3        6   1  19   1     0    -151.895     0.068   0.000   0.000   0.150
 O1   C4 #7      C5 #8      C6        6   1   1   1     0     -64.876     0.958  -0.688   1.757   0.477
 O1   C4 #7      C5 #8      H51       6   1   1   5     0     174.026     0.017  -0.654   1.072   0.279
 O1   C4 #7      C5 #8      H52       6   1   1   5     0      55.284     0.215  -0.654   1.072   0.279
 O1   C4 #7      C9 #12     O2        6   1   1   6     0     179.655     0.000   0.408   1.397   0.961
 O1   C4 #7      C9 #12     C8        6   1   1   1     0      59.401     0.783  -0.688   1.757   0.477
 O1   C4 #7      C9 #12     H91       6   1   1   5     0     -61.756     0.351  -0.654   1.072   0.279
 O2   C9 #12     C4 #7      C5        6   1   1   1     0      63.634     0.918  -0.688   1.757   0.477
 O2   C9 #12     C8 #11     C7        6   1   1   1     0     -65.764     0.987  -0.688   1.757   0.477
 O2   C9 #12     C8 #11     H81       6   1   1   5     0      54.671     0.203  -0.654   1.072   0.279
 O2   C9 #12     C8 #11     H82       6   1   1   5     0     172.393     0.027  -0.654   1.072   0.279
 C1   SI1 #1     C2 #5      H21       1  19   1   5     0     -56.863     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #5      H22       1  19   1   5     0    -177.046     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #5      H23       1  19   1   5     0      63.104     0.001   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H31       1  19   1   5     0     -57.926     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H32       1  19   1   5     0      61.828     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H33       1  19   1   5     0    -177.426     0.001   0.000   0.000   0.150
 C1   SI1 #1     C4 #7      C5        1  19   1   1     0    -158.489     0.043   0.000   0.000   0.150
 C1   SI1 #1     C4 #7      C9        1  19   1   1     0     -39.795     0.038   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H11       1  19   1   5     0     -62.376     0.001   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H12       1  19   1   5     0     178.203     0.000   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H13       1  19   1   5     0      57.506     0.001   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H31       1  19   1   5     0      65.238     0.003   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H32       1  19   1   5     0    -175.009     0.003   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H33       1  19   1   5     0     -54.262     0.003   0.000   0.000   0.150
 C2   SI1 #1     C4 #7      C5        1  19   1   1     0      81.531     0.043   0.000   0.000   0.150
 C2   SI1 #1     C4 #7      C9        1  19   1   1     0    -159.775     0.038   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H11       1  19   1   5     0      60.263     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H12       1  19   1   5     0     -59.159     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H13       1  19   1   5     0    -179.856     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H21       1  19   1   5     0    -179.557     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H22       1  19   1   5     0      60.259     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H23       1  19   1   5     0     -59.591     0.000   0.000   0.000   0.150
 C3   SI1 #1     C4 #7      C5        1  19   1   1     0     -37.849     0.045   0.000   0.000   0.150
 C3   SI1 #1     C4 #7      C9        1  19   1   1     0      80.846     0.040   0.000   0.000   0.150
 C4   SI1 #1     C1 #4      H11       1  19   1   5     0    -179.591     0.000   0.000   0.000   0.150
 C4   SI1 #1     C1 #4      H12       1  19   1   5     0      60.988     0.000   0.000   0.000   0.150
 C4   SI1 #1     C1 #4      H13       1  19   1   5     0     -59.710     0.000   0.000   0.000   0.150
 C4   SI1 #1     C2 #5      H21       1  19   1   5     0      61.518     0.000   0.000   0.000   0.150
 C4   SI1 #1     C2 #5      H22       1  19   1   5     0     -58.665     0.000   0.000   0.000   0.150
 C4   SI1 #1     C2 #5      H23       1  19   1   5     0    -178.515     0.000   0.000   0.000   0.150
 C4   SI1 #1     C3 #6      H31       1  19   1   5     0    -177.551     0.001   0.000   0.000   0.150
 C4   SI1 #1     C3 #6      H32       1  19   1   5     0     -57.798     0.000   0.000   0.000   0.150
 C4   SI1 #1     C3 #6      H33       1  19   1   5     0      62.948     0.001   0.000   0.000   0.150
 C4   O1 #2      C10 #13    H101      1   6   1   5     0      60.645     0.668   0.571   0.319   0.570
 C4   O1 #2      C10 #13    H102      1   6   1   5     0     178.605     0.001   0.571   0.319   0.570
 C4   O1 #2      C10 #13    H103      1   6   1   5     0     -63.611     0.673   0.571   0.319   0.570
 C4   C5 #8      C6 #9      C7        1   1   1   1     0     -55.375     0.547   0.103   0.681   0.332
 C4   C5 #8      C6 #9      H61       1   1   1   5     0    -176.883     0.000   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H62       1   1   1   5     0      66.406    -0.074   0.639  -0.630   0.264
 C4   C9 #12     O2 #3      H1        1   1   6  21     0    -177.013     0.002   0.000   0.270   0.237
 C4   C9 #12     C8 #11     C7        1   1   1   1     0      56.144     0.553   0.103   0.681   0.332
 C4   C9 #12     C8 #11     H81       1   1   1   5     0     176.579     0.000   0.639  -0.630   0.264
 C4   C9 #12     C8 #11     H82       1   1   1   5     0     -65.698    -0.066   0.639  -0.630   0.264
 C5   C4 #7      O1 #2      C10       1   1   6   1     0     172.283     0.041  -0.681   0.755   0.755
 C5   C4 #7      C9 #12     C8        1   1   1   1     0     -56.620     0.557   0.103   0.681   0.332
 C5   C4 #7      C9 #12     H91       1   1   1   5     0    -177.776     0.000   0.639  -0.630   0.264
 C5   C6 #9      C7 #10     C8        1   1   1   1     0      53.410     0.531   0.103   0.681   0.332
 C5   C6 #9      C7 #10     H71       1   1   1   5     0     175.165     0.001   0.639  -0.630   0.264
 C5   C6 #9      C7 #10     H72       1   1   1   5     0     -68.300    -0.094   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      C9        1   1   1   1     0      56.481     0.556   0.103   0.681   0.332
 C6   C7 #10     C8 #11     C9        1   1   1   1     0     -54.063     0.536   0.103   0.681   0.332
 C6   C7 #10     C8 #11     H81       1   1   1   5     0    -175.336     0.001   0.639  -0.630   0.264
 C6   C7 #10     C8 #11     H82       1   1   1   5     0      68.324    -0.094   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H51       1   1   1   5     0      67.313    -0.084   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H52       1   1   1   5     0    -176.749     0.000   0.639  -0.630   0.264
 C7   C8 #11     C9 #12     H91       1   1   1   5     0     178.313     0.000   0.639  -0.630   0.264
 C8   C7 #10     C6 #9      H61       1   1   1   5     0     174.887     0.001   0.639  -0.630   0.264
 C8   C7 #10     C6 #9      H62       1   1   1   5     0     -68.584    -0.097   0.639  -0.630   0.264
 C8   C9 #12     O2 #3      H1        1   1   6  21     0     -55.186     0.186   0.000   0.270   0.237
 C9   C4 #7      O1 #2      C10       1   1   6   1     0      53.719    -0.031  -0.681   0.755   0.755
 C9   C4 #7      C5 #8      H51       1   1   1   5     0     -64.616    -0.054   0.639  -0.630   0.264
 C9   C4 #7      C5 #8      H52       1   1   1   5     0     176.641     0.000   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H71       1   1   1   5     0    -175.843     0.001   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H72       1   1   1   5     0      67.488    -0.086   0.639  -0.630   0.264
 H1   O2 #3      C9 #12     H91      21   6   1   5     0      62.105     0.223   0.596  -0.276   0.346
 H51  C5 #8      C6 #9      H61       5   1   1   5     0     -54.196    -0.679   0.284  -1.386   0.314
 H51  C5 #8      C6 #9      H62       5   1   1   5     0    -170.906    -0.015   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H61       5   1   1   5     0      61.743    -0.865   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H62       5   1   1   5     0     -54.968    -0.700   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H71       5   1   1   5     0     -63.358    -0.899   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H72       5   1   1   5     0      53.176    -0.651   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H71       5   1   1   5     0      53.171    -0.651   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H72       5   1   1   5     0     169.705    -0.020   0.284  -1.386   0.314
 H71  C7 #10     C8 #11     H81       5   1   1   5     0      62.884    -0.890   0.284  -1.386   0.314
 H71  C7 #10     C8 #11     H82       5   1   1   5     0     -53.456    -0.659   0.284  -1.386   0.314
 H72  C7 #10     C8 #11     H81       5   1   1   5     0     -53.785    -0.668   0.284  -1.386   0.314
 H72  C7 #10     C8 #11     H82       5   1   1   5     0    -170.126    -0.018   0.284  -1.386   0.314
 H81  C8 #11     C9 #12     H91       5   1   1   5     0     -61.252    -0.855   0.284  -1.386   0.314
 H82  C8 #11     C9 #12     H91       5   1   1   5     0      56.471    -0.740   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.0580


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.305    14.079    46.390   -32.311    19.980     2.246

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      SI1 #1      3.239    1.781    3.088   -1.307  -16.581  4.400  0.090 
 O2 #3      O1 #2       3.763   -0.069    0.037   -0.106   24.871  3.558  0.076 
 C1 #4      O1 #2       3.905   -0.065    0.043   -0.108    2.838  3.771  0.068 
 C1 #4      O2 #3       3.594   -0.061    0.125   -0.186    4.989  3.771  0.068 
 C2 #5      O1 #2       3.327    0.014    0.321   -0.307    3.325  3.771  0.068 
 C3 #6      O2 #3       3.410   -0.023    0.239   -0.262    5.254  3.771  0.068 
 C5 #8      O2 #3       2.981    0.492    1.116   -0.624    0.000  3.771  0.068 
 C5 #8      C1 #4       4.500   -0.045    0.012   -0.056    0.000  3.938  0.068 
 C5 #8      C2 #5       3.774   -0.063    0.116   -0.179    0.000  3.938  0.068 
 C5 #8      C3 #6       3.361    0.093    0.473   -0.380    0.000  3.938  0.068 
 C6 #9      SI1 #1      4.387   -0.105    0.144   -0.249    0.000  4.490  0.107 
 C6 #9      O1 #2       2.920    0.677    1.390   -0.712    0.000  3.771  0.068 
 C6 #9      O2 #3       3.547   -0.056    0.147   -0.203    0.000  3.771  0.068 
 C7 #10     SI1 #1      4.898   -0.086    0.035   -0.121    0.000  4.490  0.107 
 C7 #10     O1 #2       3.537   -0.054    0.152   -0.206    0.000  3.771  0.068 
 C7 #10     O2 #3       2.967    0.530    1.174   -0.643    0.000  3.771  0.068 
 C7 #10     C4 #7       2.990    0.895    1.702   -0.807    0.000  3.938  0.068 
 C8 #11     SI1 #1      4.433   -0.107    0.126   -0.232    0.000  4.490  0.107 
 C8 #11     O1 #2       3.016    0.405    0.985   -0.579    0.000  3.771  0.068 
 C8 #11     C5 #8       2.960    1.024    1.884   -0.860    0.000  3.938  0.068 
 C9 #12     C1 #4       3.447    0.029    0.352   -0.323   -1.605  3.938  0.068 
 C9 #12     C2 #5       4.528   -0.043    0.011   -0.054   -1.226  3.938  0.068 
 C9 #12     C3 #6       3.897   -0.068    0.077   -0.145   -1.422  3.938  0.068 
 C9 #12     C6 #9       2.972    0.973    1.812   -0.839    0.000  3.938  0.068 
 C10 #13    SI1 #1      3.500    0.967    2.042   -1.075    6.325  4.490  0.107 
 C10 #13    O2 #3       4.331   -0.044    0.011   -0.055  -14.433  3.771  0.068 
 C10 #13    C1 #4       3.772   -0.063    0.117   -0.180   -1.958  3.938  0.068 
 C10 #13    C2 #5       3.800   -0.065    0.106   -0.171   -1.944  3.938  0.068 
 C10 #13    C5 #8       3.729   -0.059    0.135   -0.193    0.000  3.938  0.068 
 C10 #13    C6 #9       4.179   -0.060    0.031   -0.092    0.000  3.938  0.068 
 C10 #13    C7 #10      4.473   -0.046    0.013   -0.059    0.000  3.938  0.068 
 C10 #13    C8 #11      3.525   -0.010    0.269   -0.279    0.000  3.938  0.068 
 C10 #13    C9 #12      2.993    0.881    1.682   -0.801    6.416  3.938  0.068 
 H1 #14     SI1 #1      4.128   -0.038    0.013   -0.052   10.237  3.725  0.051 
 H1 #14     C4 #7       3.304   -0.033    0.030   -0.062    5.925  3.276  0.033 
 H1 #14     C7 #10      3.211   -0.033    0.043   -0.075    0.000  3.276  0.033 
 H1 #14     C8 #11      2.512    0.381    0.751   -0.370    0.000  3.276  0.033 
 H11 #15    C2 #5       3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H11 #15    C3 #6       3.286   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H12 #16    O2 #3       3.005   -0.012    0.125   -0.137    0.000  3.325  0.035 
 H12 #16    C3 #6       3.286   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H12 #16    C4 #7       3.412   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H12 #16    C9 #12      3.138    0.015    0.152   -0.137    0.000  3.599  0.028 
 H13 #17    C2 #5       3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H13 #17    C4 #7       3.411   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H13 #17    C9 #12      3.621   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H13 #17    C10 #13     3.182    0.004    0.129   -0.125    0.000  3.599  0.028 
 H21 #18    O1 #2       3.064   -0.022    0.098   -0.120    0.000  3.325  0.035 
 H21 #18    C1 #4       3.290   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H21 #18    C4 #7       3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H21 #18    C10 #13     3.211   -0.002    0.116   -0.118    0.000  3.599  0.028 
 H21 #18    H13 #17     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H22 #19    O1 #2       3.419   -0.034    0.025   -0.059    0.000  3.325  0.035 
 H22 #19    C3 #6       3.292   -0.015    0.086   -0.100    0.000  3.599  0.028 
 H22 #19    C4 #7       3.341   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H22 #19    C5 #8       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H23 #20    C1 #4       3.334   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H23 #20    C3 #6       3.284   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H31 #21    C1 #4       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H31 #21    C2 #5       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H31 #21    H11 #15     3.099   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H32 #22    O2 #3       2.766    0.097    0.330   -0.233    0.000  3.325  0.035 
 H32 #22    C1 #4       3.313   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H32 #22    C4 #7       3.410   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H32 #22    C5 #8       3.508   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H32 #22    C9 #12      3.620   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H32 #22    H12 #16     3.148   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H33 #23    C2 #5       3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H33 #23    C4 #7       3.453   -0.026    0.047   -0.074    0.000  3.599  0.028 
 H33 #23    C5 #8       3.082    0.034    0.188   -0.154    0.000  3.599  0.028 
 H33 #23    H22 #19     3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H51 #24    SI1 #1      3.053    0.983    1.584   -0.601    0.000  4.290  0.033 
 H51 #24    O1 #2       3.360   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H51 #24    O2 #3       2.703    0.156    0.427   -0.271    0.000  3.325  0.035 
 H51 #24    C3 #6       2.823    0.230    0.502   -0.271    0.000  3.599  0.028 
 H51 #24    C7 #10      2.817    0.239    0.514   -0.275    0.000  3.599  0.028 
 H51 #24    C8 #11      3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H51 #24    C9 #12      2.830    0.222    0.489   -0.267    0.000  3.599  0.028 
 H51 #24    H32 #22     2.775   -0.016    0.051   -0.067    0.000  2.970  0.022 
 H51 #24    H33 #23     2.458    0.067    0.214   -0.148    0.000  2.970  0.022 
 H52 #25    SI1 #1      3.122    0.757    1.277   -0.521    0.000  4.290  0.033 
 H52 #25    O1 #2       2.591    0.320    0.676   -0.356    0.000  3.325  0.035 
 H52 #25    C2 #5       3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H52 #25    C3 #6       3.536   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H52 #25    C7 #10      3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H52 #25    C9 #12      3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H52 #25    H22 #19     2.786   -0.017    0.048   -0.066    0.000  2.970  0.022 
 H52 #25    H33 #23     3.035   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H61 #26    C4 #7       3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H61 #26    C8 #11      3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H61 #26    H51 #24     2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H61 #26    H52 #25     2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H62 #27    O1 #2       2.630    0.254    0.577   -0.323    0.000  3.325  0.035 
 H62 #27    C4 #7       2.850    0.198    0.454   -0.255    0.000  3.599  0.028 
 H62 #27    C8 #11      2.844    0.205    0.464   -0.259    0.000  3.599  0.028 
 H62 #27    C9 #12      3.416   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H62 #27    C10 #13     3.804   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H62 #27    H51 #24     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H62 #27    H52 #25     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H71 #28    C5 #8       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H71 #28    C9 #12      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H71 #28    H61 #26     2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H71 #28    H62 #27     2.440    0.078    0.232   -0.155    0.000  2.970  0.022 
 H72 #29    O2 #3       2.704    0.156    0.426   -0.270    0.000  3.325  0.035 
 H72 #29    C4 #7       3.439   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H72 #29    C5 #8       2.838    0.212    0.474   -0.262    0.000  3.599  0.028 
 H72 #29    C9 #12      2.843    0.206    0.466   -0.259    0.000  3.599  0.028 
 H72 #29    H1 #14      2.852   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H72 #29    H51 #24     2.681   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H72 #29    H61 #26     2.437    0.080    0.236   -0.156    0.000  2.970  0.022 
 H72 #29    H62 #27     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H81 #30    O2 #3       2.615    0.279    0.614   -0.336    0.000  3.325  0.035 
 H81 #30    C4 #7       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H81 #30    C6 #9       3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H81 #30    H1 #14      2.290    0.079    0.232   -0.153    0.000  2.792  0.021 
 H81 #30    H71 #28     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H81 #30    H72 #29     2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 H82 #31    O1 #2       2.739    0.120    0.369   -0.249    0.000  3.325  0.035 
 H82 #31    O2 #3       3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H82 #31    C4 #7       2.840    0.209    0.470   -0.261    0.000  3.599  0.028 
 H82 #31    C5 #8       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H82 #31    C6 #9       2.839    0.211    0.472   -0.262    0.000  3.599  0.028 
 H82 #31    C10 #13     3.009    0.068    0.248   -0.180    0.000  3.599  0.028 
 H82 #31    H62 #27     2.712   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H82 #31    H71 #28     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H82 #31    H72 #29     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H91 #32    SI1 #1      3.232    0.489    0.907   -0.417    0.000  4.290  0.033 
 H91 #32    O1 #2       2.813    0.063    0.272   -0.209    0.000  3.325  0.035 
 H91 #32    C1 #4       3.052    0.047    0.211   -0.164    0.000  3.599  0.028 
 H91 #32    C5 #8       3.506   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H91 #32    C7 #10      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H91 #32    C10 #13     2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H91 #32    H1 #14      2.286    0.081    0.236   -0.155    0.000  2.792  0.021 
 H91 #32    H12 #16     2.665   -0.004    0.083   -0.087    0.000  2.970  0.022 
 H91 #32    H13 #17     2.998   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H91 #32    H81 #30     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H91 #32    H82 #31     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H101 #33   SI1 #1      3.080    0.887    1.455   -0.567    0.000  4.290  0.033 
 H101 #33   C1 #4       3.027    0.059    0.232   -0.173    0.000  3.599  0.028 
 H101 #33   C2 #5       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H101 #33   C4 #7       2.766    0.312    0.621   -0.309    0.000  3.599  0.028 
 H101 #33   C9 #12      3.361   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H101 #33   H13 #17     2.290    0.230    0.462   -0.233    0.000  2.970  0.022 
 H101 #33   H21 #18     2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H101 #33   H91 #32     2.929   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H102 #34   SI1 #1      4.397   -0.032    0.024   -0.057    0.000  4.290  0.033 
 H102 #34   C4 #7       3.365   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H103 #35   SI1 #1      4.042   -0.028    0.071   -0.098    0.000  4.290  0.033 
 H103 #35   C4 #7       2.787    0.280    0.575   -0.295    0.000  3.599  0.028 
 H103 #35   C8 #11      3.020    0.063    0.238   -0.176    0.000  3.599  0.028 
 H103 #35   C9 #12      2.711    0.414    0.766   -0.352    0.000  3.599  0.028 
 H103 #35   H82 #31     2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H103 #35   H91 #32     2.232    0.326    0.600   -0.274    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDPAS

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    O7 #7         6    C8 #8         3
 N9 #9         9    O10 #10      35    N11 #11      45    O12 #12      32
 O13 #13      32    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17       29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     O7 #7       OC=C   C8 #8       C=N 
 N9 #9       N=C    O10 #10     OM2    N11 #11     NO2    O12 #12     O2N 
 O13 #13     O2N    H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C2 #2      0.160    C3 #3     -0.150    C4 #4      0.086
 C5 #5      0.083    C6 #6      0.160    O7 #7     -0.532    C8 #8      0.529
 N9 #9     -0.800    O10 #10   -0.650    N11 #11    0.875    O12 #12   -0.520
 O13 #13   -0.520    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    O7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    O10 #10   -1.000    N11 #11    0.000    O12 #12    0.000
 O13 #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    122.63660
 
 Bond Stretching          1.40915
 Angle Bending           11.65619
 Out-of-Plane Bending     0.38134
 Stretch-Bend             1.11022
 Bond Torsion
     Rotatable Bonds     13.79961
     Ring Bonds           0.15462
     Total Torsion       13.95423
 Nonbonded
     vdW Repulsion       44.89745
     vdW Attraction     -21.82383
     Net vdW             23.07362
 Electrostatic           71.05184
 
     RMS gradient =  1.59E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         38   37     0      1.351    1.333    0.018     0.126     5.737
 N1 #1      C6 #6         38   37     0      1.355    1.333    0.022     0.195     5.737
 C2 #2      C3 #3         37   37     0      1.382    1.374    0.008     0.027     5.573
 C2 #2      H1 #14        37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #3      C4 #4         37   37     0      1.398    1.374    0.024     0.222     5.573
 C3 #3      H2 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #4      C5 #5         37   37     0      1.394    1.374    0.020     0.154     5.573
 C4 #4      C8 #8         37    3     1      1.468    1.457    0.011     0.041     4.488
 C5 #5      C6 #6         37   37     0      1.388    1.374    0.014     0.079     5.573
 C5 #5      O7 #7         37    6     0      1.366    1.376   -0.010     0.045     5.614
 C6 #6      H3 #16        37    5     0      1.086    1.084    0.002     0.002     5.306
 O7 #7      H4 #17         6   29     0      0.979    0.973    0.006     0.021     7.839
 C8 #8      N9 #9          3    9     0      1.301    1.290    0.011     0.079    10.077
 C8 #8      N11 #11        3   45     0      1.467    1.440    0.027     0.222     4.531
 N9 #9      O10 #10        9   35     0      1.370    1.366    0.004     0.005     5.095
 N11 #11    O12 #12       45   32     0      1.243    1.233    0.010     0.067     9.420
 N11 #11    O13 #13       45   32     0      1.246    1.233    0.013     0.120     9.420

      TOTAL BOND STRAIN ENERGY =     1.4092


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     116.283    115.406      0.877      0.018      1.085
 N1   C2 #2      C3    38   37   37    0     123.766    126.139     -2.373      0.075      0.596
 N1   C2 #2      H1    38   37    5    0     115.521    115.588     -0.067      0.000      0.693
 C3   C2 #2      H1    37   37    5    0     120.714    120.571      0.143      0.000      0.563
 C2   C3 #3      C4    37   37   37    0     118.508    119.977     -1.469      0.032      0.669
 C2   C3 #3      H2    37   37    5    0     120.882    120.571      0.311      0.001      0.563
 C4   C3 #3      H2    37   37    5    0     120.603    120.571      0.032      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     119.397    119.977     -0.580      0.005      0.669
 C3   C4 #4      C8    37   37    3    1     117.750    114.475      3.275      0.183      0.798
 C5   C4 #4      C8    37   37    3    1     122.828    114.475      8.353      1.149      0.798
 C4   C5 #5      C6    37   37   37    0     117.439    119.977     -2.538      0.096      0.669
 C4   C5 #5      O7    37   37    6    0     125.597    116.495      9.102      1.646      0.968
 C6   C5 #5      O7    37   37    6    0     116.956    116.495      0.461      0.004      0.968
 N1   C6 #6      C5    38   37   37    0     124.578    126.139     -1.561      0.032      0.596
 N1   C6 #6      H3    38   37    5    0     115.046    115.588     -0.542      0.004      0.693
 C5   C6 #6      H3    37   37    5    0     120.375    120.571     -0.196      0.000      0.563
 C5   O7 #7      H4    37    6   29    0     110.922    105.409      5.513      0.465      0.726
 C4   C8 #8      N9    37    3    9    1     133.437    119.569     13.868      3.797      0.997
 C4   C8 #8      N11   37    3   45    1     116.643    110.268      6.375      0.953      1.120
 N9   C8 #8      N11    9    3   45    0     109.919    102.140      7.779      1.878      1.497
 C8   N9 #9      O10    3    9   35    0     115.636    109.907      5.729      1.044      1.511
 C8   N11 #11    O12    3   45   32    0     117.424    115.589      1.835      0.098      1.343
 C8   N11 #11    O13    3   45   32    0     116.345    115.589      0.756      0.017      1.343
 O12  N11 #11    O13   32   45   32    0     125.849    128.036     -2.187      0.156      1.467

     TOTAL ANGLE STRAIN ENERGY =    11.6562


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     116.283      0.877      0.018     -0.013     -0.342
 C6   N1 #1      C2    37   38   37    0     116.283      0.877      0.022     -0.017     -0.342
 N1   C2 #2      C3    38   37   37    0     123.766     -2.373      0.018      0.049     -0.466
 C3   C2 #2      N1    37   37   38    0     123.766     -2.373      0.008      0.021     -0.424
 N1   C2 #2      H1    38   37    5    0     115.521     -0.067      0.018     -0.001      0.389
 H1   C2 #2      N1     5   37   38    0     115.521     -0.067      0.002      0.000      0.267
 C3   C2 #2      H1    37   37    5    0     120.714      0.143      0.008      0.001      0.250
 H1   C2 #2      C3     5   37   37    0     120.714      0.143      0.002      0.000      0.279
 C2   C3 #3      C4    37   37   37    0     118.508     -1.469      0.008      0.013     -0.411
 C4   C3 #3      C2    37   37   37    0     118.508     -1.469      0.024      0.037     -0.411
 C2   C3 #3      H2    37   37    5    0     120.882      0.311      0.008      0.002      0.250
 H2   C3 #3      C2     5   37   37    0     120.882      0.311      0.002      0.001      0.279
 C4   C3 #3      H2    37   37    5    0     120.603      0.032      0.024      0.000      0.250
 H2   C3 #3      C4     5   37   37    0     120.603      0.032      0.002      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     119.397     -0.580      0.024      0.014     -0.411
 C5   C4 #4      C3    37   37   37    0     119.397     -0.580      0.020      0.012     -0.411
 C3   C4 #4      C8    37   37    3    1     117.750      3.275      0.024      0.043      0.217
 C8   C4 #4      C3     3   37   37    1     117.750      3.275      0.011      0.017      0.179
 C5   C4 #4      C8    37   37    3    1     122.828      8.353      0.020      0.091      0.217
 C8   C4 #4      C5     3   37   37    1     122.828      8.353      0.011      0.043      0.179
 C4   C5 #5      C6    37   37   37    0     117.439     -2.538      0.020      0.052     -0.411
 C6   C5 #5      C4    37   37   37    0     117.439     -2.538      0.014      0.037     -0.411
 C4   C5 #5      O7    37   37    6    0     125.597      9.102      0.020      0.155      0.339
 O7   C5 #5      C4     6   37   37    0     125.597      9.102     -0.010     -0.197      0.830
 C6   C5 #5      O7    37   37    6    0     116.956      0.461      0.014      0.006      0.339
 O7   C5 #5      C6     6   37   37    0     116.956      0.461     -0.010     -0.010      0.830
 N1   C6 #6      C5    38   37   37    0     124.578     -1.561      0.022      0.041     -0.466
 C5   C6 #6      N1    37   37   38    0     124.578     -1.561      0.014      0.024     -0.424
 N1   C6 #6      H3    38   37    5    0     115.046     -0.542      0.022     -0.012      0.389
 H3   C6 #6      N1     5   37   38    0     115.046     -0.542      0.002     -0.001      0.267
 C5   C6 #6      H3    37   37    5    0     120.375     -0.196      0.014     -0.002      0.250
 H3   C6 #6      C5     5   37   37    0     120.375     -0.196      0.002      0.000      0.279
 C5   O7 #7      H4    37    6   29    0     110.922      5.513     -0.010     -0.035      0.241
 H4   O7 #7      C5    29    6   37    0     110.922      5.513      0.006      0.011      0.130
 C4   C8 #8      N9    37    3    9    2     133.437     13.868      0.011      0.120      0.300
 N9   C8 #8      C4     9    3   37    2     133.437     13.868      0.011      0.110      0.300
 C4   C8 #8      N11   37    3   45    1     116.643      6.375      0.011      0.055      0.300
 N11  C8 #8      C4    45    3   37    1     116.643      6.375      0.027      0.129      0.300
 N9   C8 #8      N11    9    3   45    0     109.919      7.779      0.011      0.062      0.300
 N11  C8 #8      N9    45    3    9    0     109.919      7.779      0.027      0.157      0.300
 C8   N9 #9      O10    3    9   35    0     115.636      5.729      0.011      0.046      0.300
 O10  N9 #9      C8    35    9    3    0     115.636      5.729      0.004      0.015      0.300
 C8   N11 #11    O12    3   45   32    0     117.424      1.835      0.027      0.037      0.300
 O12  N11 #11    C8    32   45    3    0     117.424      1.835      0.010      0.014      0.300
 C8   N11 #11    O13    3   45   32    0     116.345      0.756      0.027      0.015      0.300
 O13  N11 #11    C8    32   45    3    0     116.345      0.756      0.013      0.008      0.300
 O12  N11 #11    O13   32   45   32    0     125.849     -2.187      0.010     -0.017      0.300
 O13  N11 #11    O12   32   45   32    0     125.849     -2.187      0.013     -0.022      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1102


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   C3   H1 #14        38 37 37  5        -0.090       0.000      0.046
 N1   C2   H1   C3 #3         38 37  5 37         0.083       0.000      0.046
 C3   C2   H1   N1 #1         37 37  5 38        -0.087       0.000      0.046
 C2   C3   C4   H2 #15        37 37 37  5         0.761       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37        -0.779       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37         0.777       0.000      0.015
 C3   C4   C5   C8 #8         37 37 37  3        -1.551       0.001      0.027
 C3   C4   C8   C5 #5         37 37  3 37         1.527       0.001      0.027
 C5   C4   C8   C3 #3         37 37  3 37        -1.608       0.002      0.027
 C4   C5   C6   O7 #7         37 37 37  6         0.826       0.001      0.048
 C4   C5   O7   C6 #6         37 37  6 37        -0.902       0.001      0.048
 C6   C5   O7   C4 #4         37 37  6 37         0.822       0.001      0.048
 N1   C6   C5   H3 #16        38 37 37  5        -0.381       0.000      0.046
 N1   C6   H3   C5 #5         38 37  5 37         0.346       0.000      0.046
 C5   C6   H3   N1 #1         37 37  5 38        -0.364       0.000      0.046
 C4   C8   N9   N11 #11       37  3  9 45         0.291       0.000      0.130
 C4   C8   N11  N9 #9         37  3 45  9        -0.236       0.000      0.130
 N9   C8   N11  C4 #4          9  3 45 37         0.225       0.000      0.130
 C8   N11  O12  O13 #13        3 45 32 32         5.973       0.117      0.150
 C8   N11  O13  O12 #12        3 45 32 32        -5.916       0.115      0.150
 O12  N11  O13  C8 #8         32 45 32  3         6.543       0.141      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3813


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4       38  37  37  37     0      -0.811     0.001   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H2       38  37  37   5     0    -179.924     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      C4       38  37  37  37     0      -0.502     0.001   0.000   7.000   0.000
 N1   C6 #6      C5 #5      O7       38  37  37   6     0     178.571     0.004   0.000   7.000   0.000
 C2   N1 #1      C6 #6      C5       37  38  37  37     0      -1.035     0.002   0.000   7.000   0.000
 C2   N1 #1      C6 #6      H3       37  38  37   5     0     178.545     0.005   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.829     0.001   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C8       37  37  37   3     0     177.418     0.014   0.000   7.000   0.000
 C3   C2 #2      N1 #1      C6       37  37  38  37     0       1.707     0.006   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       1.428     0.004   0.000   7.000   0.000
 C3   C4 #4      C5 #5      O7       37  37  37   6     0    -177.556     0.013   0.000   7.000   0.000
 C3   C4 #4      C8 #8      N9       37  37   3   9     1      53.791     1.628   0.000   2.500   0.000
 C3   C4 #4      C8 #8      N11      37  37   3  45     1    -125.883     1.641   0.000   2.500   0.000
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     179.293     0.001   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H3       37  37  37   5     0     179.940     0.000   0.000   7.000   0.000
 C4   C5 #5      O7 #7      H4       37  37   6  29     0       9.750     0.080   0.000   2.801   0.000
 C4   C8 #8      N9 #9      O10      37   3   9  35     0       3.154     0.048   0.000  16.000   0.000
 C4   C8 #8      N11 #11    O12      37   3  45  32     2      83.023     1.773   0.000   1.800   0.000
 C4   C8 #8      N11 #11    O13      37   3  45  32     2     -90.309     1.800   0.000   1.800   0.000
 C5   C4 #4      C3 #3      H2       37  37  37   5     0     178.287     0.006   0.000   7.000   0.000
 C5   C4 #4      C8 #8      N9       37  37   3   9     1    -128.026     1.551   0.000   2.500   0.000
 C5   C4 #4      C8 #8      N11      37  37   3  45     1      52.300     1.565   0.000   2.500   0.000
 C6   N1 #1      C2 #2      H1       37  38  37   5     0    -178.393     0.006   0.000   7.000   0.000
 C6   C5 #5      C4 #4      C8       37  37  37   3     0    -176.726     0.023   0.000   7.000   0.000
 C6   C5 #5      O7 #7      H4       37  37   6  29     0    -169.239     0.098   0.000   2.801   0.000
 O7   C5 #5      C4 #4      C8        6  37  37   3     0       4.290     0.039   0.000   7.000   0.000
 O7   C5 #5      C6 #6      H3        6  37  37   5     0      -0.987     0.002   0.000   7.000   0.000
 C8   C4 #4      C3 #3      H2        3  37  37   5     0      -3.466     0.026   0.000   7.000   0.000
 N9   C8 #8      N11 #11    O12       9   3  45  32     0     -96.726     1.775   0.000   1.800   0.000
 N9   C8 #8      N11 #11    O13       9   3  45  32     0      89.942     1.800   0.000   1.800   0.000
 O10  N9 #9      C8 #8      N11      35   9   3  45     0    -177.155     0.039   0.000  16.000   0.000
 H1   C2 #2      C3 #3      H2        5  37  37   5     0       0.180     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    13.9542


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   107.925    23.074    44.897   -21.824    71.052    13.800

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.802    2.261    3.552   -1.291   -4.666  3.995  0.065 
 C5 #5      C2 #2       2.742    4.745    6.834   -2.089    1.177  4.193  0.068 
 C6 #6      C3 #3       2.720    5.112    7.310   -2.198   -2.158  4.193  0.068 
 O7 #7      N1 #1       3.626   -0.073    0.080   -0.153   22.366  3.652  0.073 
 O7 #7      C2 #2       4.102   -0.059    0.037   -0.096   -6.814  3.936  0.063 
 O7 #7      C3 #3       3.699   -0.051    0.137   -0.188    5.306  3.936  0.063 
 C8 #8      N1 #1       4.269   -0.053    0.019   -0.072  -25.210  3.869  0.068 
 C8 #8      C2 #2       3.719   -0.028    0.223   -0.251    5.590  4.095  0.067 
 C8 #8      C6 #6       3.753   -0.037    0.200   -0.236    5.541  4.095  0.067 
 C8 #8      O7 #7       2.989    0.526    1.163   -0.636  -23.078  3.799  0.067 
 N9 #9      C2 #2       4.524   -0.047    0.014   -0.061   -9.292  4.015  0.066 
 N9 #9      C3 #3       3.182    0.463    1.063   -0.600    9.247  4.015  0.066 
 N9 #9      C5 #5       3.654   -0.030    0.216   -0.245   -4.438  4.015  0.066 
 N9 #9      O7 #7       4.053   -0.057    0.021   -0.077   34.481  3.682  0.073 
 O10 #10    C2 #2       4.339   -0.070    0.055   -0.125   -7.868  4.251  0.072 
 O10 #10    C3 #3       3.121    1.462    2.520   -1.057   10.210  4.251  0.072 
 O10 #10    C4 #4       2.908    3.224    4.882   -1.658   -4.717  4.251  0.072 
 O10 #10    C5 #5       4.039   -0.063    0.137   -0.200   -4.354  4.251  0.072 
 N11 #11    C2 #2       4.733   -0.044    0.011   -0.055    9.719  4.115  0.069 
 N11 #11    C3 #3       3.587    0.039    0.378   -0.339   -8.989  4.115  0.069 
 N11 #11    C5 #5       3.085    1.083    1.977   -0.894    5.734  4.115  0.069 
 N11 #11    C6 #6       4.377   -0.061    0.031   -0.092   10.501  4.115  0.069 
 N11 #11    O7 #7       3.101    0.326    0.865   -0.539  -49.109  3.827  0.069 
 N11 #11    O10 #10     3.543    0.121    0.546   -0.425  -39.423  4.178  0.073 
 O12 #12    C3 #3       3.912   -0.064    0.074   -0.138    6.538  3.955  0.064 
 O12 #12    C4 #4       3.141    0.433    1.007   -0.574   -3.498  3.955  0.064 
 O12 #12    C5 #5       3.816   -0.061    0.101   -0.163   -3.685  3.955  0.064 
 O12 #12    O7 #7       4.002   -0.056    0.018   -0.075   22.691  3.590  0.076 
 O12 #12    N9 #9       3.032    0.293    0.837   -0.543   33.620  3.709  0.073 
 O12 #12    O10 #10     4.281   -0.059    0.030   -0.089   25.914  4.030  0.066 
 O13 #13    C3 #3       4.480   -0.044    0.013   -0.057    5.718  3.955  0.064 
 O13 #13    C4 #4       3.188    0.336    0.858   -0.522   -3.448  3.955  0.064 
 O13 #13    C5 #5       3.324    0.138    0.537   -0.399   -4.223  3.955  0.064 
 O13 #13    O7 #7       2.799    0.685    1.449   -0.764   32.271  3.590  0.076 
 O13 #13    N9 #9       2.968    0.435    1.058   -0.624   34.334  3.709  0.073 
 O13 #13    O10 #10     4.194   -0.063    0.040   -0.102   26.449  4.030  0.066 
 H1 #14     C4 #4       3.385   -0.002    0.101   -0.103    0.938  3.793  0.025 
 H1 #14     C5 #5       3.827   -0.024    0.022   -0.046    1.060  3.793  0.025 
 H1 #14     C6 #6       3.266    0.025    0.155   -0.130    1.803  3.793  0.025 
 H2 #15     N1 #1       3.386   -0.032    0.041   -0.072   -6.741  3.450  0.032 
 H2 #15     C5 #5       3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H2 #15     C6 #6       3.806   -0.025    0.023   -0.048    2.067  3.793  0.025 
 H2 #15     C8 #8       2.661    0.578    0.989   -0.412    7.287  3.633  0.027 
 H2 #15     N9 #9       3.008    0.030    0.193   -0.164  -13.031  3.489  0.031 
 H2 #15     O10 #10     2.794    0.637    1.050   -0.413  -11.386  3.879  0.025 
 H2 #15     N11 #11     3.836   -0.026    0.016   -0.041   11.216  3.667  0.028 
 H2 #15     H1 #14      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H3 #16     C2 #2       3.262    0.026    0.157   -0.131    1.805  3.793  0.025 
 H3 #16     C3 #3       3.805   -0.025    0.024   -0.048   -1.938  3.793  0.025 
 H3 #16     C4 #4       3.374    0.000    0.105   -0.105    0.941  3.793  0.025 
 H3 #16     O7 #7       2.572    0.358    0.731   -0.373   -7.587  3.325  0.035 
 H4 #17     C4 #4       2.542    0.514    0.928   -0.414    3.727  3.403  0.031 
 H4 #17     C6 #6       3.176   -0.024    0.075   -0.098    5.558  3.403  0.031 
 H4 #17     C8 #8       2.562    0.312    0.650   -0.337   30.249  3.299  0.033 
 H4 #17     N11 #11     2.541    0.400    0.781   -0.382   50.460  3.321  0.034 
 H4 #17     O13 #13     2.025    0.084    0.229   -0.144  -37.440  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDPOG

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    N1 #2        10    N3 #3         9    N4 #4         9
 C2 #5         3    C5 #6         1    C6 #7         1    C7 #8         1
 C8 #9        37    C9 #10       37    C10 #11      37    C11 #12      37
 C12 #13      37    C13 #14      37    H9 #15        5    H10 #16       5
 H11 #17       5    H12 #18       5    H13 #19       5    H61 #20       5
 H62 #21       5    H63 #22       5    H71 #23       5    H72 #24       5
 H73 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    N1 #2       NC=S   N3 #3       N=N    N4 #4       N=N 
 C2 #5       C=SN   C5 #6       CR     C6 #7       CR     C7 #8       CR  
 C8 #9       CB     C9 #10      CB     C10 #11     CB     C11 #12     CB  
 C12 #13     CB     C13 #14     CB     H9 #15      HC     H10 #16     HC  
 H11 #17     HC     H12 #18     HC     H13 #19     HC     H61 #20     HC  
 H62 #21     HC     H63 #22     HC     H71 #23     HC     H72 #24     HC  
 H73 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    N1 #2     -0.477    N3 #3     -0.211    N4 #4     -0.246
 C2 #5      0.651    C5 #6      0.546    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.117    C9 #10    -0.150    C10 #11   -0.150    C11 #12   -0.150
 C12 #13   -0.150    C13 #14   -0.150    H9 #15     0.150    H10 #16    0.150
 H11 #17    0.150    H12 #18    0.150    H13 #19    0.150    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N3 #3      0.000    N4 #4      0.000
 C2 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 C12 #13    0.000    C13 #14    0.000    H9 #15     0.000    H10 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H13 #19    0.000    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.36271
 
 Bond Stretching          2.93782
 Angle Bending           15.53608
 Out-of-Plane Bending     0.09216
 Stretch-Bend             0.28767
 Bond Torsion
     Rotatable Bonds      5.69418
     Ring Bonds           4.25249
     Total Torsion        9.94667
 Nonbonded
     vdW Repulsion       57.97450
     vdW Attraction     -31.04074
     Net vdW             26.93376
 Electrostatic          -16.37144
 
     RMS gradient =  1.99E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #5         16    3     0      1.681    1.665    0.016     0.083     4.735
 N1 #2      C2 #5         10    3     0      1.396    1.369    0.027     0.295     5.829
 N1 #2      C5 #6         10    1     0      1.440    1.436    0.004     0.006     4.664
 N1 #2      C8 #9         10   37     0      1.426    1.395    0.031     0.348     5.482
 N3 #3      N4 #4          9    9     0      1.255    1.243    0.012     0.073     7.256
 N3 #3      C2 #5          9    3     1      1.383    1.364    0.019     0.151     6.273
 N4 #4      C5 #6          9    1     0      1.484    1.458    0.026     0.217     4.763
 C5 #6      C6 #7          1    1     0      1.532    1.508    0.024     0.164     4.258
 C5 #6      C7 #8          1    1     0      1.537    1.508    0.029     0.239     4.258
 C6 #7      H71 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #7      H72 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #7      H73 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #8      H61 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #8      H62 #21        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #8      H63 #22        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C8 #9      C9 #10        37   37     0      1.403    1.374    0.029     0.317     5.573
 C8 #9      C13 #14       37   37     0      1.402    1.374    0.028     0.297     5.573
 C9 #10     C10 #11       37   37     0      1.401    1.374    0.027     0.270     5.573
 C9 #10     H9 #15        37    5     0      1.085    1.084    0.001     0.001     5.306
 C10 #11    C11 #12       37   37     0      1.388    1.374    0.014     0.079     5.573
 C10 #11    H10 #16       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #12    C12 #13       37   37     0      1.389    1.374    0.015     0.083     5.573
 C11 #12    H11 #17       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #13    C13 #14       37   37     0      1.401    1.374    0.027     0.282     5.573
 C12 #13    H12 #18       37    5     0      1.087    1.084    0.003     0.004     5.306
 C13 #14    H13 #19       37    5     0      1.082    1.084   -0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.9378


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #2      C5     3   10    1    0     105.133    119.600    -14.467      4.147      0.821
 C2   N1 #2      C8     3   10   37    0     129.394    118.596     10.798      2.418      1.023
 C5   N1 #2      C8     1   10   37    0     125.280    116.332      8.948      1.708      1.038
 N4   N3 #3      C2     9    9    3    1     109.989    108.355      1.634      0.080      1.390
 N3   N4 #4      C5     9    9    1    0     110.580    110.005      0.575      0.009      1.306
 S1   C2 #5      N1    16    3   10    0     128.288    123.150      5.138      0.561      1.005
 S1   C2 #5      N3    16    3    9    1     121.846    127.665     -5.819      0.723      0.936
 N1   C2 #5      N3    10    3    9    1     109.754    116.608     -6.854      1.245      1.154
 N1   C5 #6      N4    10    1    9    0     103.081    110.720     -7.639      1.629      1.209
 N1   C5 #6      C6    10    1    1    0     114.743    109.960      4.783      0.509      1.050
 N1   C5 #6      C7    10    1    1    0     114.232    109.960      4.272      0.408      1.050
 N4   C5 #6      C6     9    1    1    0     106.365    108.194     -1.829      0.084      1.136
 N4   C5 #6      C7     9    1    1    0     105.029    108.194     -3.165      0.255      1.136
 C6   C5 #6      C7     1    1    1    0     112.115    109.608      2.507      0.115      0.851
 C5   C6 #7      H71    1    1    5    0     110.903    110.549      0.354      0.002      0.636
 C5   C6 #7      H72    1    1    5    0     111.039    110.549      0.490      0.003      0.636
 C5   C6 #7      H73    1    1    5    0     112.394    110.549      1.845      0.047      0.636
 H71  C6 #7      H72    5    1    5    0     107.242    108.836     -1.594      0.029      0.516
 H71  C6 #7      H73    5    1    5    0     107.325    108.836     -1.511      0.026      0.516
 H72  C6 #7      H73    5    1    5    0     107.703    108.836     -1.133      0.015      0.516
 C5   C7 #8      H61    1    1    5    0     110.714    110.549      0.165      0.000      0.636
 C5   C7 #8      H62    1    1    5    0     111.156    110.549      0.607      0.005      0.636
 C5   C7 #8      H63    1    1    5    0     113.138    110.549      2.589      0.092      0.636
 H61  C7 #8      H62    5    1    5    0     107.177    108.836     -1.659      0.031      0.516
 H61  C7 #8      H63    5    1    5    0     106.885    108.836     -1.951      0.044      0.516
 H62  C7 #8      H63    5    1    5    0     107.481    108.836     -1.355      0.021      0.516
 N1   C8 #9      C9    10   37   37    0     121.383    117.918      3.465      0.263      1.025
 N1   C8 #9      C13   10   37   37    0     121.723    117.918      3.805      0.317      1.025
 C9   C8 #9      C13   37   37   37    0     116.835    119.977     -3.142      0.148      0.669
 C8   C9 #10     C10   37   37   37    0     121.750    119.977      1.773      0.046      0.669
 C8   C9 #10     H9    37   37    5    0     121.650    120.571      1.079      0.014      0.563
 C10  C9 #10     H9    37   37    5    0     116.531    120.571     -4.040      0.207      0.563
 C9   C10 #11    C11   37   37   37    0     120.183    119.977      0.206      0.001      0.669
 C9   C10 #11    H10   37   37    5    0     119.730    120.571     -0.841      0.009      0.563
 C11  C10 #11    H10   37   37    5    0     120.084    120.571     -0.487      0.003      0.563
 C10  C11 #12    C12   37   37   37    0     119.287    119.977     -0.690      0.007      0.669
 C10  C11 #12    H11   37   37    5    0     120.304    120.571     -0.267      0.001      0.563
 C12  C11 #12    H11   37   37    5    0     120.407    120.571     -0.164      0.000      0.563
 C11  C12 #13    C13   37   37   37    0     120.258    119.977      0.281      0.001      0.669
 C11  C12 #13    H12   37   37    5    0     119.869    120.571     -0.702      0.006      0.563
 C13  C12 #13    H12   37   37    5    0     119.872    120.571     -0.699      0.006      0.563
 C8   C13 #14    C12   37   37   37    0     121.659    119.977      1.682      0.041      0.669
 C8   C13 #14    H13   37   37    5    0     122.032    120.571      1.461      0.026      0.563
 C12  C13 #14    H13   37   37    5    0     116.292    120.571     -4.279      0.233      0.563

     TOTAL ANGLE STRAIN ENERGY =    15.5361


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #2      C5     3   10    1    0     105.133    -14.467      0.027     -0.337      0.340
 C5   N1 #2      C2     1   10    3    0     105.133    -14.467      0.004      0.003     -0.021
 C2   N1 #2      C8     3   10   37    0     129.394     10.798      0.027      0.222      0.300
 C8   N1 #2      C2    37   10    3    0     129.394     10.798      0.031      0.249      0.300
 C5   N1 #2      C8     1   10   37    0     125.280      8.948      0.004      0.028      0.300
 C8   N1 #2      C5    37   10    1    0     125.280      8.948      0.031      0.206      0.300
 N4   N3 #3      C2     9    9    3    1     109.989      1.634      0.012      0.015      0.300
 C2   N3 #3      N4     3    9    9    1     109.989      1.634      0.019      0.023      0.300
 N3   N4 #4      C5     9    9    1    0     110.580      0.575      0.012      0.005      0.300
 C5   N4 #4      N3     1    9    9    0     110.580      0.575      0.026      0.011      0.300
 S1   C2 #5      N1    16    3   10    0     128.288      5.138      0.016      0.102      0.500
 N1   C2 #5      S1    10    3   16    0     128.288      5.138      0.027      0.106      0.300
 S1   C2 #5      N3    16    3    9    1     121.846     -5.819      0.016     -0.116      0.500
 N3   C2 #5      S1     9    3   16    1     121.846     -5.819      0.019     -0.082      0.300
 N1   C2 #5      N3    10    3    9    1     109.754     -6.854      0.027     -0.141      0.300
 N3   C2 #5      N1     9    3   10    1     109.754     -6.854      0.019     -0.096      0.300
 N1   C5 #6      N4    10    1    9    0     103.081     -7.639      0.004     -0.024      0.300
 N4   C5 #6      N1     9    1   10    0     103.081     -7.639      0.026     -0.149      0.300
 N1   C5 #6      C6    10    1    1    0     114.743      4.783      0.004      0.017      0.338
 C6   C5 #6      N1     1    1   10    0     114.743      4.783      0.024      0.053      0.187
 N1   C5 #6      C7    10    1    1    0     114.232      4.272      0.004      0.015      0.338
 C7   C5 #6      N1     1    1   10    0     114.232      4.272      0.029      0.058      0.187
 N4   C5 #6      C6     9    1    1    0     106.365     -1.829      0.026     -0.036      0.300
 C6   C5 #6      N4     1    1    9    0     106.365     -1.829      0.024     -0.033      0.300
 N4   C5 #6      C7     9    1    1    0     105.029     -3.165      0.026     -0.062      0.300
 C7   C5 #6      N4     1    1    9    0     105.029     -3.165      0.029     -0.069      0.300
 C6   C5 #6      C7     1    1    1    0     112.115      2.507      0.024      0.031      0.206
 C7   C5 #6      C6     1    1    1    0     112.115      2.507      0.029      0.037      0.206
 C5   C6 #7      H71    1    1    5    0     110.903      0.354      0.024      0.005      0.227
 H71  C6 #7      C5     5    1    1    0     110.903      0.354      0.003      0.000      0.070
 C5   C6 #7      H72    1    1    5    0     111.039      0.490      0.024      0.007      0.227
 H72  C6 #7      C5     5    1    1    0     111.039      0.490      0.003      0.000      0.070
 C5   C6 #7      H73    1    1    5    0     112.394      1.845      0.024      0.025      0.227
 H73  C6 #7      C5     5    1    1    0     112.394      1.845      0.000      0.000      0.070
 H71  C6 #7      H72    5    1    5    0     107.242     -1.594      0.003     -0.002      0.115
 H72  C6 #7      H71    5    1    5    0     107.242     -1.594      0.003     -0.002      0.115
 H71  C6 #7      H73    5    1    5    0     107.325     -1.511      0.003     -0.001      0.115
 H73  C6 #7      H71    5    1    5    0     107.325     -1.511      0.000      0.000      0.115
 H72  C6 #7      H73    5    1    5    0     107.703     -1.133      0.003     -0.001      0.115
 H73  C6 #7      H72    5    1    5    0     107.703     -1.133      0.000      0.000      0.115
 C5   C7 #8      H61    1    1    5    0     110.714      0.165      0.029      0.003      0.227
 H61  C7 #8      C5     5    1    1    0     110.714      0.165      0.004      0.000      0.070
 C5   C7 #8      H62    1    1    5    0     111.156      0.607      0.029      0.010      0.227
 H62  C7 #8      C5     5    1    1    0     111.156      0.607      0.003      0.000      0.070
 C5   C7 #8      H63    1    1    5    0     113.138      2.589      0.029      0.042      0.227
 H63  C7 #8      C5     5    1    1    0     113.138      2.589     -0.002     -0.001      0.070
 H61  C7 #8      H62    5    1    5    0     107.177     -1.659      0.004     -0.002      0.115
 H62  C7 #8      H61    5    1    5    0     107.177     -1.659      0.003     -0.002      0.115
 H61  C7 #8      H63    5    1    5    0     106.885     -1.951      0.004     -0.002      0.115
 H63  C7 #8      H61    5    1    5    0     106.885     -1.951     -0.002      0.001      0.115
 H62  C7 #8      H63    5    1    5    0     107.481     -1.355      0.003     -0.001      0.115
 H63  C7 #8      H62    5    1    5    0     107.481     -1.355     -0.002      0.001      0.115
 N1   C8 #9      C9    10   37   37    0     121.383      3.465      0.031      0.080      0.300
 C9   C8 #9      N1    37   37   10    0     121.383      3.465      0.029      0.076      0.300
 N1   C8 #9      C13   10   37   37    0     121.723      3.805      0.031      0.088      0.300
 C13  C8 #9      N1    37   37   10    0     121.723      3.805      0.028      0.080      0.300
 C9   C8 #9      C13   37   37   37    0     116.835     -3.142      0.029      0.094     -0.411
 C13  C8 #9      C9    37   37   37    0     116.835     -3.142      0.028      0.091     -0.411
 C8   C9 #10     C10   37   37   37    0     121.750      1.773      0.029     -0.053     -0.411
 C10  C9 #10     C8    37   37   37    0     121.750      1.773      0.027     -0.049     -0.411
 C8   C9 #10     H9    37   37    5    0     121.650      1.079      0.029      0.020      0.250
 H9   C9 #10     C8     5   37   37    0     121.650      1.079      0.001      0.001      0.279
 C10  C9 #10     H9    37   37    5    0     116.531     -4.040      0.027     -0.068      0.250
 H9   C9 #10     C10    5   37   37    0     116.531     -4.040      0.001     -0.004      0.279
 C9   C10 #11    C11   37   37   37    0     120.183      0.206      0.027     -0.006     -0.411
 C11  C10 #11    C9    37   37   37    0     120.183      0.206      0.014     -0.003     -0.411
 C9   C10 #11    H10   37   37    5    0     119.730     -0.841      0.027     -0.014      0.250
 H10  C10 #11    C9     5   37   37    0     119.730     -0.841      0.003     -0.002      0.279
 C11  C10 #11    H10   37   37    5    0     120.084     -0.487      0.014     -0.004      0.250
 H10  C10 #11    C11    5   37   37    0     120.084     -0.487      0.003     -0.001      0.279
 C10  C11 #12    C12   37   37   37    0     119.287     -0.690      0.014      0.010     -0.411
 C12  C11 #12    C10   37   37   37    0     119.287     -0.690      0.015      0.010     -0.411
 C10  C11 #12    H11   37   37    5    0     120.304     -0.267      0.014     -0.002      0.250
 H11  C11 #12    C10    5   37   37    0     120.304     -0.267      0.003      0.000      0.279
 C12  C11 #12    H11   37   37    5    0     120.407     -0.164      0.015     -0.002      0.250
 H11  C11 #12    C12    5   37   37    0     120.407     -0.164      0.003      0.000      0.279
 C11  C12 #13    C13   37   37   37    0     120.258      0.281      0.015     -0.004     -0.411
 C13  C12 #13    C11   37   37   37    0     120.258      0.281      0.027     -0.008     -0.411
 C11  C12 #13    H12   37   37    5    0     119.869     -0.702      0.015     -0.006      0.250
 H12  C12 #13    C11    5   37   37    0     119.869     -0.702      0.003     -0.002      0.279
 C13  C12 #13    H12   37   37    5    0     119.872     -0.699      0.027     -0.012      0.250
 H12  C12 #13    C13    5   37   37    0     119.872     -0.699      0.003     -0.002      0.279
 C8   C13 #14    C12   37   37   37    0     121.659      1.682      0.028     -0.049     -0.411
 C12  C13 #14    C8    37   37   37    0     121.659      1.682      0.027     -0.047     -0.411
 C8   C13 #14    H13   37   37    5    0     122.032      1.461      0.028      0.026      0.250
 H13  C13 #14    C8     5   37   37    0     122.032      1.461     -0.002     -0.002      0.279
 C12  C13 #14    H13   37   37    5    0     116.292     -4.279      0.027     -0.073      0.250
 H13  C13 #14    C12    5   37   37    0     116.292     -4.279     -0.002      0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2877


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C5   C8 #9          3 10  1 37        -3.799      -0.006     -0.020
 C2   N1   C8   C5 #6          3 10 37  1         4.747      -0.010     -0.020
 C5   N1   C8   C2 #5          1 10 37  3        -4.494      -0.009     -0.020
 S1   C2   N1   N3 #3         16  3 10  9        -3.614       0.037      0.130
 S1   C2   N3   N1 #2         16  3  9 10         3.339       0.032      0.130
 N1   C2   N3   S1 #1         10  3  9 16        -3.013       0.026      0.130
 N1   C8   C9   C13 #14       10 37 37 37         2.444       0.005      0.035
 N1   C8   C13  C9 #10        10 37 37 37        -2.453       0.005      0.035
 C9   C8   C13  N1 #2         37 37 37 10         2.339       0.004      0.035
 C8   C9   C10  H9 #15        37 37 37  5        -2.658       0.002      0.015
 C8   C9   H9   C10 #11       37 37  5 37         2.655       0.002      0.015
 C10  C9   H9   C8 #9         37 37  5 37        -2.526       0.002      0.015
 C9   C10  C11  H10 #16       37 37 37  5        -0.549       0.000      0.015
 C9   C10  H10  C11 #12       37 37  5 37         0.546       0.000      0.015
 C11  C10  H10  C9 #10        37 37  5 37        -0.548       0.000      0.015
 C10  C11  C12  H11 #17       37 37 37  5        -0.412       0.000      0.015
 C10  C11  H11  C12 #13       37 37  5 37         0.416       0.000      0.015
 C12  C11  H11  C10 #11       37 37  5 37        -0.417       0.000      0.015
 C11  C12  C13  H12 #18       37 37 37  5         0.179       0.000      0.015
 C11  C12  H12  C13 #14       37 37  5 37        -0.179       0.000      0.015
 C13  C12  H12  C11 #12       37 37  5 37         0.179       0.000      0.015
 C8   C13  C12  H13 #19       37 37 37  5        -1.342       0.001      0.015
 C8   C13  H13  C12 #13       37 37  5 37         1.348       0.001      0.015
 C12  C13  H13  C8 #9         37 37  5 37        -1.274       0.001      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0922


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #5      N1 #2      C5       16   3  10   1     0     165.491     0.377   0.000   6.000   0.000
 S1   C2 #5      N1 #2      C8       16   3  10  37     0     -19.427     0.664   0.000   6.000   0.000
 S1   C2 #5      N3 #3      N4       16   3   9   9     1    -171.772     0.037   0.000   1.800   0.000
 N1   C2 #5      N3 #3      N4       10   3   9   9     1       4.680     0.012   0.000   1.800   0.000
 N1   C5 #6      N4 #4      N3       10   1   9   9     5      -9.749     0.000   0.000   0.000   0.000
 N1   C5 #6      C6 #7      H71      10   1   1   5     0    -168.899     0.035   0.000   0.000   0.427
 N1   C5 #6      C6 #7      H72      10   1   1   5     0     -49.764     0.030   0.000   0.000   0.427
 N1   C5 #6      C6 #7      H73      10   1   1   5     0      70.958     0.034   0.000   0.000   0.427
 N1   C5 #6      C7 #8      H61      10   1   1   5     0     166.034     0.055   0.000   0.000   0.427
 N1   C5 #6      C7 #8      H62      10   1   1   5     0      47.028     0.047   0.000   0.000   0.427
 N1   C5 #6      C7 #8      H63      10   1   1   5     0     -74.013     0.055   0.000   0.000   0.427
 N1   C8 #9      C9 #10     C10      10  37  37  37     0    -179.060     0.002   0.000   7.000   0.000
 N1   C8 #9      C9 #10     H9       10  37  37   5     0      -2.182     0.010   0.000   7.000   0.000
 N1   C8 #9      C13 #14    C12      10  37  37  37     0     179.105     0.002   0.000   7.000   0.000
 N1   C8 #9      C13 #14    H13      10  37  37   5     0      -2.478     0.013   0.000   7.000   0.000
 N3   N4 #4      C5 #6      C6        9   9   1   1     0    -130.818     0.000   0.000   0.000   0.000
 N3   N4 #4      C5 #6      C7        9   9   1   1     0     110.163     0.000   0.000   0.000   0.000
 N3   C2 #5      N1 #2      C5        9   3  10   1     2     -10.669     0.206   0.000   6.000   0.000
 N3   C2 #5      N1 #2      C8        9   3  10  37     2     164.413     0.433   0.000   6.000   0.000
 N4   C5 #6      N1 #2      C2        9   1  10   3     5      11.763     0.000   0.000   0.000   0.000
 N4   C5 #6      N1 #2      C8        9   1  10  37     0    -163.582     0.052   0.000   0.000   0.300
 N4   C5 #6      C6 #7      H71       9   1   1   5     0     -55.630     0.004   0.000   0.000   0.300
 N4   C5 #6      C6 #7      H72       9   1   1   5     0      63.505     0.003   0.000   0.000   0.300
 N4   C5 #6      C6 #7      H73       9   1   1   5     0    -175.773     0.004   0.000   0.000   0.300
 N4   C5 #6      C7 #8      H61       9   1   1   5     0      53.835     0.008   0.000   0.000   0.300
 N4   C5 #6      C7 #8      H62       9   1   1   5     0     -65.171     0.005   0.000   0.000   0.300
 N4   C5 #6      C7 #8      H63       9   1   1   5     0     173.788     0.008   0.000   0.000   0.300
 C2   N1 #2      C5 #6      C6        3  10   1   1     0     126.950     1.155  -1.027   0.694   0.948
 C2   N1 #2      C5 #6      C7        3  10   1   1     0    -101.597     1.000  -1.027   0.694   0.948
 C2   N1 #2      C8 #9      C9        3  10  37  37     0     -26.662     1.208   0.000   6.000   0.000
 C2   N1 #2      C8 #9      C13       3  10  37  37     0     156.212     0.976   0.000   6.000   0.000
 C2   N3 #3      N4 #4      C5        3   9   9   1     5       3.416     0.043   0.000  12.000   0.000
 C5   N1 #2      C8 #9      C9        1  10  37  37     0     147.519     1.730   0.000   6.000   0.000
 C5   N1 #2      C8 #9      C13       1  10  37  37     0     -29.607     1.465   0.000   6.000   0.000
 C6   C5 #6      N1 #2      C8        1   1  10  37     0     -48.394     0.027   0.000   0.000   0.300
 C6   C5 #6      C7 #8      H61       1   1   1   5     0     -61.253    -0.011   0.639  -0.630   0.264
 C6   C5 #6      C7 #8      H62       1   1   1   5     0     179.741     0.000   0.639  -0.630   0.264
 C6   C5 #6      C7 #8      H63       1   1   1   5     0      58.700     0.026   0.639  -0.630   0.264
 C7   C5 #6      N1 #2      C8        1   1  10  37     0      83.058     0.097   0.000   0.000   0.300
 C7   C5 #6      C6 #7      H71       1   1   1   5     0      58.641     0.027   0.639  -0.630   0.264
 C7   C5 #6      C6 #7      H72       1   1   1   5     0     177.775     0.000   0.639  -0.630   0.264
 C7   C5 #6      C6 #7      H73       1   1   1   5     0     -61.502    -0.014   0.639  -0.630   0.264
 C8   C9 #10     C10 #11    C11      37  37  37  37     0       0.639     0.001   0.000   7.000   0.000
 C8   C9 #10     C10 #11    H10      37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C8   C13 #14    C12 #13    C11      37  37  37  37     0      -0.754     0.001   0.000   7.000   0.000
 C8   C13 #14    C12 #13    H12      37  37  37   5     0     179.039     0.002   0.000   7.000   0.000
 C9   C8 #9      C13 #14    C12      37  37  37  37     0       1.855     0.007   0.000   7.000   0.000
 C9   C8 #9      C13 #14    H13      37  37  37   5     0    -179.728     0.000   0.000   7.000   0.000
 C9   C10 #11    C11 #12    C12      37  37  37  37     0       0.542     0.001   0.000   7.000   0.000
 C9   C10 #11    C11 #12    H11      37  37  37   5     0    -179.935     0.000   0.000   7.000   0.000
 C10  C9 #10     C8 #9      C13      37  37  37  37     0      -1.799     0.007   0.000   7.000   0.000
 C10  C11 #12    C12 #13    C13      37  37  37  37     0      -0.487     0.001   0.000   7.000   0.000
 C10  C11 #12    C12 #13    H12      37  37  37   5     0     179.720     0.000   0.000   7.000   0.000
 C11  C10 #11    C9 #10     H9       37  37  37   5     0    -176.390     0.028   0.000   7.000   0.000
 C11  C12 #13    C13 #14    H13      37  37  37   5     0    -179.257     0.001   0.000   7.000   0.000
 C12  C11 #12    C10 #11    H10      37  37  37   5     0    -178.823     0.003   0.000   7.000   0.000
 C13  C8 #9      C9 #10     H9       37  37  37   5     0     175.078     0.052   0.000   7.000   0.000
 C13  C12 #13    C11 #12    H11      37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 H9   C9 #10     C10 #11    H10       5  37  37   5     0       2.978     0.019   0.000   7.000   0.000
 H10  C10 #11    C11 #12    H11       5  37  37   5     0       0.699     0.001   0.000   7.000   0.000
 H11  C11 #12    C12 #13    H12       5  37  37   5     0       0.198     0.000   0.000   7.000   0.000
 H12  C12 #13    C13 #14    H13       5  37  37   5     0       0.536     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.9467


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.256    26.934    57.974   -31.041   -16.371     5.694

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      S1 #1       3.748    0.091    0.672   -0.581    6.130  4.330  0.114 
 C5 #6      S1 #1       3.891   -0.002    0.503   -0.505  -13.114  4.372  0.118 
 C6 #7      S1 #1       5.084   -0.071    0.016   -0.088    0.000  4.372  0.118 
 C6 #7      N3 #3       3.369    0.040    0.380   -0.340    0.000  3.867  0.069 
 C6 #7      C2 #5       3.462    0.032    0.358   -0.326    0.000  3.961  0.068 
 C7 #8      S1 #1       4.681   -0.102    0.049   -0.151    0.000  4.372  0.118 
 C7 #8      N3 #3       3.191    0.227    0.710   -0.483    0.000  3.867  0.069 
 C7 #8      C2 #5       3.236    0.274    0.778   -0.504    0.000  3.961  0.068 
 C8 #9      S1 #1       3.374    1.767    3.322   -1.555   -3.234  4.459  0.128 
 C8 #9      N3 #3       3.651   -0.029    0.218   -0.247   -1.661  4.015  0.066 
 C8 #9      N4 #4       3.664   -0.032    0.208   -0.241   -1.930  4.015  0.066 
 C8 #9      C6 #7       3.095    0.877    1.668   -0.791    0.000  4.075  0.067 
 C8 #9      C7 #8       3.362    0.220    0.685   -0.465    0.000  4.075  0.067 
 C9 #10     S1 #1       3.323    2.164    3.880   -1.715    5.612  4.459  0.128 
 C9 #10     N3 #3       4.333   -0.056    0.025   -0.081    2.398  4.015  0.066 
 C9 #10     N4 #4       4.628   -0.042    0.010   -0.052    2.619  4.015  0.066 
 C9 #10     C2 #5       3.089    0.964    1.794   -0.830   -7.747  4.095  0.067 
 C9 #10     C5 #6       3.758   -0.042    0.184   -0.226   -5.358  4.075  0.067 
 C9 #10     C6 #7       4.178   -0.065    0.048   -0.113    0.000  4.075  0.067 
 C10 #11    S1 #1       4.553   -0.125    0.098   -0.223    4.112  4.459  0.128 
 C10 #11    N1 #2       3.756   -0.046    0.178   -0.224    4.683  4.055  0.068 
 C10 #11    C2 #5       4.478   -0.054    0.021   -0.074   -7.162  4.095  0.067 
 C11 #12    N1 #2       4.262   -0.062    0.036   -0.098    5.511  4.055  0.068 
 C11 #12    C8 #9       2.837    3.418    5.102   -1.685   -1.514  4.193  0.068 
 C12 #13    N1 #2       3.758   -0.046    0.177   -0.223    4.681  4.055  0.068 
 C12 #13    C5 #6       4.435   -0.054    0.022   -0.076   -6.065  4.075  0.067 
 C12 #13    C6 #7       4.484   -0.052    0.019   -0.071    0.000  4.075  0.067 
 C12 #13    C9 #10      2.772    4.289    6.241   -1.952    1.986  4.193  0.068 
 C13 #14    S1 #1       4.661   -0.119    0.072   -0.191    4.017  4.459  0.128 
 C13 #14    N4 #4       4.451   -0.050    0.017   -0.067    2.722  4.015  0.066 
 C13 #14    C2 #5       3.773   -0.041    0.187   -0.228   -6.361  4.095  0.067 
 C13 #14    C5 #6       3.055    1.041    1.900   -0.859   -6.570  4.075  0.067 
 C13 #14    C6 #7       3.302    0.315    0.837   -0.522    0.000  4.075  0.067 
 C13 #14    C7 #8       3.403    0.167    0.596   -0.429    0.000  4.075  0.067 
 C13 #14    C10 #11     2.774    4.258    6.201   -1.942    1.984  4.193  0.068 
 H9 #15     S1 #1       2.777    2.182    3.209   -1.027   -6.696  4.159  0.038 
 H9 #15     N1 #2       2.731    0.344    0.677   -0.333   -6.409  3.563  0.030 
 H9 #15     C2 #5       2.867    0.206    0.461   -0.255   11.118  3.633  0.027 
 H9 #15     C11 #12     3.374    0.000    0.105   -0.105   -1.637  3.793  0.025 
 H9 #15     C12 #13     3.854   -0.024    0.020   -0.044   -1.914  3.793  0.025 
 H9 #15     C13 #14     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H10 #16    C8 #9       3.426   -0.008    0.087   -0.095    1.257  3.793  0.025 
 H10 #16    C12 #13     3.385   -0.002    0.101   -0.103   -1.632  3.793  0.025 
 H10 #16    C13 #14     3.861   -0.024    0.020   -0.044   -1.910  3.793  0.025 
 H10 #16    H9 #15      2.425    0.088    0.249   -0.161    2.264  2.970  0.022 
 H11 #17    C8 #9       3.923   -0.023    0.016   -0.039    1.467  3.793  0.025 
 H11 #17    C9 #10      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H11 #17    C13 #14     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H11 #17    H10 #16     2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H12 #18    C8 #9       3.426   -0.008    0.087   -0.095    1.257  3.793  0.025 
 H12 #18    C9 #10      3.859   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H12 #18    C10 #11     3.383   -0.002    0.102   -0.104   -1.632  3.793  0.025 
 H12 #18    H11 #17     2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H13 #19    N1 #2       2.742    0.326    0.650   -0.325   -6.385  3.563  0.030 
 H13 #19    C5 #6       2.832    0.219    0.485   -0.266    9.439  3.599  0.028 
 H13 #19    C6 #7       3.047    0.049    0.215   -0.166    0.000  3.599  0.028 
 H13 #19    C7 #8       2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H13 #19    C9 #10      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H13 #19    C10 #11     3.854   -0.024    0.020   -0.044   -1.914  3.793  0.025 
 H13 #19    C11 #12     3.371    0.000    0.106   -0.106   -1.638  3.793  0.025 
 H13 #19    H12 #18     2.422    0.090    0.252   -0.162    2.267  2.970  0.022 
 H61 #20    N1 #2       3.424   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H61 #20    N3 #3       3.602   -0.030    0.021   -0.051    0.000  3.489  0.031 
 H61 #20    N4 #4       2.589    0.556    0.985   -0.429    0.000  3.489  0.031 
 H61 #20    C6 #7       2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H62 #21    S1 #1       4.271   -0.037    0.027   -0.064    0.000  4.159  0.038 
 H62 #21    N1 #2       2.703    0.397    0.752   -0.356    0.000  3.563  0.030 
 H62 #21    N3 #3       3.123   -0.005    0.124   -0.128    0.000  3.489  0.031 
 H62 #21    N4 #4       2.690    0.331    0.667   -0.336    0.000  3.489  0.031 
 H62 #21    C2 #5       3.091    0.042    0.198   -0.157    0.000  3.633  0.027 
 H62 #21    C6 #7       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H62 #21    C8 #9       3.623   -0.022    0.044   -0.066    0.000  3.793  0.025 
 H62 #21    C13 #14     3.812   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H63 #22    N1 #2       2.923    0.111    0.326   -0.215    0.000  3.563  0.030 
 H63 #22    N4 #4       3.383   -0.030    0.046   -0.076    0.000  3.489  0.031 
 H63 #22    C6 #7       2.829    0.223    0.490   -0.268    0.000  3.599  0.028 
 H63 #22    C8 #9       3.331    0.008    0.123   -0.115    0.000  3.793  0.025 
 H63 #22    C13 #14     2.922    0.264    0.531   -0.266    0.000  3.793  0.025 
 H63 #22    H13 #19     2.036    0.949    1.441   -0.492    0.000  2.970  0.022 
 H71 #23    N1 #2       3.430   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H71 #23    N3 #3       3.791   -0.026    0.011   -0.036    0.000  3.489  0.031 
 H71 #23    N4 #4       2.629    0.457    0.847   -0.390    0.000  3.489  0.031 
 H71 #23    C7 #8       2.796    0.268    0.556   -0.289    0.000  3.599  0.028 
 H71 #23    H61 #20     2.619    0.005    0.102   -0.098    0.000  2.970  0.022 
 H72 #24    N1 #2       2.724    0.357    0.696   -0.339    0.000  3.563  0.030 
 H72 #24    N3 #3       3.413   -0.031    0.041   -0.072    0.000  3.489  0.031 
 H72 #24    N4 #4       2.696    0.322    0.654   -0.332    0.000  3.489  0.031 
 H72 #24    C2 #5       3.488   -0.026    0.046   -0.072    0.000  3.633  0.027 
 H72 #24    C7 #8       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H72 #24    C8 #9       3.224    0.038    0.180   -0.142    0.000  3.793  0.025 
 H72 #24    C9 #10      3.989   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H72 #24    C13 #14     3.694   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H73 #25    N1 #2       2.894    0.134    0.363   -0.229    0.000  3.563  0.030 
 H73 #25    N4 #4       3.394   -0.030    0.044   -0.075    0.000  3.489  0.031 
 H73 #25    C7 #8       2.839    0.211    0.472   -0.262    0.000  3.599  0.028 
 H73 #25    C8 #9       3.003    0.174    0.397   -0.223    0.000  3.793  0.025 
 H73 #25    C12 #13     3.769   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H73 #25    C13 #14     2.760    0.559    0.943   -0.384    0.000  3.793  0.025 
 H73 #25    H13 #19     2.408    0.101    0.269   -0.168    0.000  2.970  0.022 
 H73 #25    H63 #22     2.687   -0.008    0.075   -0.083    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDREY

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        81    N2 #3        55    C1 #4        80
 C2 #5        64    C3 #6        63    H1 #7        36    H2 #8         5
 H3 #9         5    H4 #10       36    H5 #11       36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       NIM+   N2 #3       NCN+   C1 #4       CIM+
 C2 #5       C5B    C3 #6       C5A    H1 #7       HIM+   H2 #8       HC  
 H3 #9       HC     H4 #10      HNN+   H5 #11      HNN+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.133    N1 #2     -0.683    N2 #3     -0.732    C1 #4      0.825
 C2 #5      0.183    C3 #6     -0.110    H1 #7      0.450    H2 #8      0.150
 H3 #9      0.150    H4 #10     0.450    H5 #11     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.500    N2 #3      0.500    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -26.29199
 
 Bond Stretching          0.10552
 Angle Bending            2.96441
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00078
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        1.75353
     vdW Attraction      -1.91287
     Net vdW             -0.15934
 Electrostatic          -29.20180
 
     RMS gradient =  9.06E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         44   80     0      1.723    1.719    0.004     0.004     3.910
 S1 #1      C3 #6         44   63     0      1.723    1.717    0.006     0.008     3.589
 N1 #2      C1 #4         81   80     0      1.332    1.335   -0.003     0.004     8.237
 N1 #2      C2 #5         81   64     0      1.384    1.381    0.003     0.005     5.824
 N1 #2      H1 #7         81   36     0      1.016    1.016    0.000     0.000     6.980
 N2 #3      C1 #4         55   80     0      1.315    1.324   -0.009     0.046     7.500
 N2 #3      H4 #10        55   36     0      1.008    1.014   -0.006     0.019     6.744
 N2 #3      H5 #11        55   36     0      1.012    1.014   -0.002     0.002     6.744
 C2 #5      C3 #6         64   63     0      1.375    1.377   -0.002     0.003     7.118
 C2 #5      H2 #8         64    5     0      1.085    1.080    0.005     0.011     5.506
 C3 #6      H3 #9         63    5     0      1.083    1.080    0.003     0.003     5.531

      TOTAL BOND STRAIN ENERGY =     0.1055


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    80   44   63    0      90.161     86.194      3.967      0.586      1.748
 C1   N1 #2      C2    80   81   64    0     113.077    113.176     -0.099      0.000      1.143
 C1   N1 #2      H1    80   81   36    0     121.974    124.787     -2.813      0.102      0.575
 C2   N1 #2      H1    64   81   36    0     124.949    130.295     -5.346      0.339      0.522
 C1   N2 #3      H4    80   55   36    0     120.785    115.880      4.905      0.348      0.684
 C1   N2 #3      H5    80   55   36    0     116.786    115.880      0.906      0.012      0.684
 H4   N2 #3      H5    36   55   36    0     122.429    117.729      4.700      0.166      0.355
 S1   C1 #4      N1    44   80   81    0     112.815    112.411      0.404      0.004      1.184
 S1   C1 #4      N2    44   80   55    0     123.077    127.755     -4.678      0.455      0.918
 N1   C1 #4      N2    81   80   55    0     124.108    127.612     -3.504      0.273      0.991
 N1   C2 #5      C3    81   64   63    0     112.799    110.895      1.904      0.091      1.164
 N1   C2 #5      H2    81   64    5    0     121.347    120.000      1.347      0.024      0.605
 C3   C2 #5      H2    63   64    5    0     125.854    126.170     -0.316      0.001      0.501
 S1   C3 #6      C2    44   63   64    0     111.148    108.480      2.668      0.131      0.853
 S1   C3 #6      H3    44   63    5    0     120.587    126.141     -5.554      0.276      0.393
 C2   C3 #6      H3    64   63    5    0     128.265    131.721     -3.456      0.155      0.577

     TOTAL ANGLE STRAIN ENERGY =     2.9644


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    80   44   63    0      90.161      3.967      0.004      0.012      0.300
 C3   S1 #1      C1    63   44   80    0      90.161      3.967      0.006      0.017      0.300
 C1   N1 #2      C2    80   81   64    0     113.077     -0.099     -0.003      0.000      0.300
 C2   N1 #2      C1    64   81   80    0     113.077     -0.099      0.003      0.000      0.300
 C1   N1 #2      H1    80   81   36    0     121.974     -2.813     -0.003      0.008      0.422
 H1   N1 #2      C1    36   81   80    0     121.974     -2.813      0.000      0.000      0.018
 C2   N1 #2      H1    64   81   36    0     124.949     -5.346      0.003     -0.014      0.300
 H1   N1 #2      C2    36   81   64    0     124.949     -5.346      0.000      0.000      0.100
 C1   N2 #3      H4    80   55   36    0     120.785      4.905     -0.009     -0.034      0.300
 H4   N2 #3      C1    36   55   80    0     120.785      4.905     -0.006     -0.008      0.100
 C1   N2 #3      H5    80   55   36    0     116.786      0.906     -0.009     -0.006      0.300
 H5   N2 #3      C1    36   55   80    0     116.786      0.906     -0.002      0.000      0.100
 H4   N2 #3      H5    36   55   36    0     122.429      4.700     -0.006     -0.008      0.106
 H5   N2 #3      H4    36   55   36    0     122.429      4.700     -0.002     -0.002      0.106
 S1   C1 #4      N1    44   80   81    0     112.815      0.404      0.004      0.002      0.500
 N1   C1 #4      S1    81   80   44    0     112.815      0.404     -0.003     -0.001      0.300
 S1   C1 #4      N2    44   80   55    0     123.077     -4.678      0.004     -0.023      0.500
 N2   C1 #4      S1    55   80   44    0     123.077     -4.678     -0.009      0.032      0.300
 N1   C1 #4      N2    81   80   55    0     124.108     -3.504     -0.003      0.007      0.300
 N2   C1 #4      N1    55   80   81    0     124.108     -3.504     -0.009      0.024      0.300
 N1   C2 #5      C3    81   64   63    0     112.799      1.904      0.003      0.005      0.300
 C3   C2 #5      N1    63   64   81    0     112.799      1.904     -0.002     -0.003      0.300
 N1   C2 #5      H2    81   64    5    0     121.347      1.347      0.003      0.004      0.300
 H2   C2 #5      N1     5   64   81    0     121.347      1.347      0.005      0.002      0.100
 C3   C2 #5      H2    63   64    5    0     125.854     -0.316     -0.002      0.001      0.345
 H2   C2 #5      C3     5   64   63    0     125.854     -0.316      0.005      0.000      0.086
 S1   C3 #6      C2    44   63   64    0     111.148      2.668      0.006      0.022      0.581
 C2   C3 #6      S1    64   63   44    0     111.148      2.668     -0.002     -0.006      0.426
 S1   C3 #6      H3    44   63    5    0     120.587     -5.554      0.006     -0.035      0.446
 H3   C3 #6      S1     5   63   44    0     120.587     -5.554      0.003      0.001     -0.015
 C2   C3 #6      H3    64   63    5    0     128.265     -3.456     -0.002      0.007      0.370
 H3   C3 #6      C2     5   63   64    0     128.265     -3.456      0.003     -0.001      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0008


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   H1 #7         80 81 64 36         0.000       0.000      0.025
 C1   N1   H1   C2 #5         80 81 36 64         0.000       0.000      0.025
 C2   N1   H1   C1 #4         64 81 36 80         0.000       0.000      0.025
 C1   N2   H4   H5 #11        80 55 36 36         0.000       0.000      0.020
 C1   N2   H5   H4 #10        80 55 36 36         0.000       0.000      0.020
 H4   N2   H5   C1 #4         36 55 36 80         0.000       0.000      0.020
 S1   C1   N1   N2 #3         44 80 81 55         0.000       0.000      0.080
 S1   C1   N2   N1 #2         44 80 55 81         0.000       0.000      0.080
 N1   C1   N2   S1 #1         81 80 55 44         0.000       0.000      0.080
 N1   C2   C3   H2 #8         81 64 63  5         0.000       0.000      0.040
 N1   C2   H2   C3 #6         81 64  5 63         0.000       0.000      0.040
 C3   C2   H2   N1 #2         63 64  5 81         0.000       0.000      0.040
 S1   C3   C2   H3 #9         44 63 64  5         0.000       0.000      0.014
 S1   C3   H3   C2 #5         44 63  5 64         0.000       0.000      0.014
 C2   C3   H3   S1 #1         64 63  5 44         0.000       0.000      0.014

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      N1 #2      C2       44  80  81  64     0       0.000     0.000   0.000   4.000   0.000
 S1   C1 #4      N1 #2      H1       44  80  81  36     0    -180.000     0.000   0.000   4.000   0.000
 S1   C1 #4      N2 #3      H4       44  80  55  36     0    -180.000     0.000   0.000   4.800   0.000
 S1   C1 #4      N2 #3      H5       44  80  55  36     0      -0.002     0.000   0.000   4.800   0.000
 S1   C3 #6      C2 #5      N1       44  63  64  81     0       0.000     0.000   0.000   7.000   0.000
 S1   C3 #6      C2 #5      H2       44  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #4      S1 #1      C3       81  80  44  63     0       0.000     0.000   0.000   2.846   0.000
 N1   C1 #4      N2 #3      H4       81  80  55  36     0       0.002     0.000   0.000   4.800   0.000
 N1   C1 #4      N2 #3      H5       81  80  55  36     0     179.999     0.000   0.000   4.800   0.000
 N1   C2 #5      C3 #6      H3       81  64  63   5     0     179.999     0.000   0.000   7.000   0.000
 N2   C1 #4      S1 #1      C3       55  80  44  63     0    -179.999     0.000   0.000   2.846   0.000
 N2   C1 #4      N1 #2      C2       55  80  81  64     0     179.999     0.000   0.000   4.000   0.000
 N2   C1 #4      N1 #2      H1       55  80  81  36     0      -0.001     0.000   0.000   4.000   0.000
 C1   S1 #1      C3 #6      C2       80  44  63  64     0       0.000     0.000   0.000   7.000   0.000
 C1   S1 #1      C3 #6      H3       80  44  63   5     0    -179.999     0.000   0.000   7.000   0.000
 C1   N1 #2      C2 #5      C3       80  81  64  63     0       0.000     0.000   0.000   6.000   0.000
 C1   N1 #2      C2 #5      H2       80  81  64   5     0    -180.000     0.000   0.000   6.000   0.000
 C3   C2 #5      N1 #2      H1       63  64  81  36     0     180.000     0.000   0.000   6.000   0.000
 H1   N1 #2      C2 #5      H2       36  81  64   5     0       0.000     0.000   0.000   6.000   0.000
 H2   C2 #5      C3 #6      H3        5  64  63   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -29.361    -0.159     1.754    -1.913   -29.202     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N2 #3       3.522    0.006    0.288   -0.283   -9.340  3.975  0.064 
 C3 #6      N2 #3       3.736   -0.052    0.141   -0.193    5.297  3.975  0.064 
 H1 #7      N2 #3       2.618    0.099    0.336   -0.238  -30.753  3.146  0.036 
 H1 #7      C3 #6       3.265   -0.029    0.053   -0.082   -3.719  3.403  0.031 
 H2 #8      S1 #1       3.621   -0.028    0.124   -0.152   -1.354  3.929  0.044 
 H2 #8      C1 #4       3.277   -0.017    0.082   -0.099    9.263  3.563  0.029 
 H2 #8      H1 #7       2.533   -0.008    0.071   -0.080    6.508  2.792  0.021 
 H3 #9      N1 #2       3.345   -0.032    0.042   -0.074   -7.516  3.409  0.033 
 H3 #9      C1 #4       3.499   -0.029    0.036   -0.065    8.685  3.563  0.029 
 H3 #9      H2 #8       2.681   -0.007    0.077   -0.084    2.052  2.970  0.022 
 H4 #10     N1 #2       2.589    0.126    0.381   -0.256  -29.010  3.146  0.036 
 H4 #10     H1 #7       2.460   -0.018    0.046   -0.064   26.792  2.614  0.022 
 H5 #11     S1 #1       2.765   -0.030    0.034   -0.064   -5.296  2.793  0.030 
 H5 #11     N1 #2       3.220   -0.035    0.027   -0.062  -23.410  3.146  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUFFAK

 RING  1 HAS   5 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           5
 SUBRING  2 has  2 PI electrons
       PI PAIR ON O OR S           7
 SUBRING  3 has  2 PI electrons
 SUBRING  4 has  6 PI electrons
 SUBRING  5 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  4 IS AROMATIC
 SUBRING  5 IS AROMATIC
  EXOCYCLIC MULT BOND          36          37
  EXOCYCLIC MULT BOND          35           6
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C17 #2       37    O2 #3         6    C18 #4       37
 O3 #5         6    C19 #6       37    O4 #7         6    C20 #8        3
 O5 #9         7    H1 #10       29    C1 #11       37    H2 #12       29
 C2 #13       37    H3 #14        5    C3 #15       37    H4 #16        5
 C4 #17       37    H5 #18        5    C5 #19       37    H6 #20        5
 C6 #21       37    H7 #22        5    C7 #23        1    H8 #24        5
 C8 #25       37    H9 #26        5    C9 #27       37    H10 #28       5
 C10 #29      37    H11 #30       5    C11 #31      37    H12 #32       5
 C12 #33      37    C13 #34      37    C14 #35      37    C15 #36      37
 C16 #37      37
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   C17 #2      CB     O2 #3       OC=C   C18 #4      CB  
 O3 #5       OC=C   C19 #6      CB     O4 #7       OC=O   C20 #8      COO 
 O5 #9       O=CO   H1 #10      HOCC   C1 #11      CB     H2 #12      HOCC
 C2 #13      CB     H3 #14      HC     C3 #15      CB     H4 #16      HC  
 C4 #17      CB     H5 #18      HC     C5 #19      CB     H6 #20      HC  
 C6 #21      CB     H7 #22      HC     C7 #23      CR     H8 #24      HC  
 C8 #25      CB     H9 #26      HC     C9 #27      CB     H10 #28     HC  
 C10 #29     CB     H11 #30     HC     C11 #31     CB     H12 #32     HC  
 C12 #33     CB     C13 #34     CB     C14 #35     CB     C15 #36     CB  
 C16 #37     CB  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.532    C17 #2    -0.150    O2 #3     -0.532    C18 #4    -0.150
 O3 #5     -0.165    C19 #6    -0.150    O4 #7     -0.430    C20 #8     0.634
 O5 #9     -0.570    H1 #10     0.450    C1 #11     0.083    H2 #12     0.450
 C2 #13    -0.150    H3 #14     0.150    C3 #15     0.083    H4 #16     0.150
 C4 #17    -0.150    H5 #18     0.150    C5 #19    -0.150    H6 #20     0.150
 C6 #21    -0.143    H7 #22     0.150    C7 #23     0.710    H8 #24     0.150
 C8 #25    -0.143    H9 #26     0.150    C9 #27    -0.150    H10 #28    0.150
 C10 #29   -0.150    H11 #30    0.150    C11 #31    0.083    H12 #32    0.150
 C12 #33   -0.150    C13 #34    0.083    C14 #35   -0.143    C15 #36    0.086
 C16 #37   -0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C17 #2     0.000    O2 #3      0.000    C18 #4     0.000
 O3 #5      0.000    C19 #6     0.000    O4 #7      0.000    C20 #8     0.000
 O5 #9      0.000    H1 #10     0.000    C1 #11     0.000    H2 #12     0.000
 C2 #13     0.000    H3 #14     0.000    C3 #15     0.000    H4 #16     0.000
 C4 #17     0.000    H5 #18     0.000    C5 #19     0.000    H6 #20     0.000
 C6 #21     0.000    H7 #22     0.000    C7 #23     0.000    H8 #24     0.000
 C8 #25     0.000    H9 #26     0.000    C9 #27     0.000    H10 #28    0.000
 C10 #29    0.000    H11 #30    0.000    C11 #31    0.000    H12 #32    0.000
 C12 #33    0.000    C13 #34    0.000    C14 #35    0.000    C15 #36    0.000
 C16 #37    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     48.34575
 
 Bond Stretching          4.83569
 Angle Bending           16.38275
 Out-of-Plane Bending     0.02393
 Stretch-Bend            -0.07304
 Bond Torsion
     Rotatable Bonds      0.01194
     Ring Bonds           3.40380
     Total Torsion        3.41573
 Nonbonded
     vdW Repulsion      105.62547
     vdW Attraction     -53.86211
     Net vdW             51.76336
 Electrostatic          -28.00267
 
     RMS gradient =  2.12E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      H1 #10         6   29     0      0.971    0.973   -0.002     0.001     7.839
 O1 #1      C3 #15         6   37     0      1.363    1.376   -0.013     0.069     5.614
 C17 #2     C18 #4        37   37     0      1.405    1.374    0.031     0.368     5.573
 C17 #2     H10 #28       37    5     0      1.088    1.084    0.004     0.006     5.306
 C17 #2     C16 #37       37   37     0      1.395    1.374    0.021     0.171     5.573
 O2 #3      H2 #12         6   29     0      0.971    0.973   -0.002     0.001     7.839
 O2 #3      C11 #31        6   37     0      1.363    1.376   -0.013     0.068     5.614
 C18 #4     C19 #6        37   37     0      1.399    1.374    0.025     0.234     5.573
 C18 #4     H11 #30       37    5     0      1.088    1.084    0.004     0.007     5.306
 O3 #5      C1 #11         6   37     0      1.374    1.376   -0.002     0.001     5.614
 O3 #5      C13 #34        6   37     0      1.374    1.376   -0.002     0.002     5.614
 C19 #6     H12 #32       37    5     0      1.087    1.084    0.003     0.003     5.306
 C19 #6     C14 #35       37   37     0      1.388    1.374    0.014     0.079     5.573
 O4 #7      C20 #8         6    3     0      1.365    1.355    0.010     0.038     5.801
 O4 #7      C7 #23         6    1     0      1.455    1.418    0.037     0.453     5.047
 C20 #8     O5 #9          3    7     0      1.214    1.222   -0.008     0.057    12.950
 C20 #8     C15 #36        3   37     1      1.455    1.457   -0.002     0.001     4.488
 C1 #11     C2 #13        37   37     0      1.398    1.374    0.024     0.219     5.573
 C1 #11     C6 #21        37   37     0      1.400    1.374    0.026     0.254     5.573
 C2 #13     H3 #14        37    5     0      1.085    1.084    0.001     0.001     5.306
 C2 #13     C3 #15        37   37     0      1.389    1.374    0.015     0.092     5.573
 C3 #15     C4 #17        37   37     0      1.388    1.374    0.014     0.081     5.573
 H4 #16     C4 #17         5   37     0      1.087    1.084    0.003     0.003     5.306
 C4 #17     C5 #19        37   37     0      1.396    1.374    0.022     0.188     5.573
 H5 #18     C5 #19         5   37     0      1.088    1.084    0.004     0.006     5.306
 C5 #19     C6 #21        37   37     0      1.407    1.374    0.033     0.421     5.573
 H6 #20     C9 #27         5   37     0      1.088    1.084    0.004     0.007     5.306
 C6 #21     C7 #23        37    1     0      1.517    1.486    0.031     0.313     4.957
 H7 #22     C10 #29        5   37     0      1.086    1.084    0.002     0.001     5.306
 C7 #23     C8 #25         1   37     0      1.517    1.486    0.031     0.325     4.957
 C7 #23     C14 #35        1   37     0      1.497    1.486    0.011     0.046     4.957
 H8 #24     C12 #33        5   37     0      1.086    1.084    0.002     0.002     5.306
 C8 #25     C9 #27        37   37     0      1.408    1.374    0.034     0.445     5.573
 C8 #25     C13 #34       37   37     0      1.399    1.374    0.025     0.245     5.573
 H9 #26     C16 #37        5   37     0      1.086    1.084    0.002     0.001     5.306
 C9 #27     C10 #29       37   37     0      1.397    1.374    0.023     0.205     5.573
 C10 #29    C11 #31       37   37     0      1.390    1.374    0.016     0.094     5.573
 C11 #31    C12 #33       37   37     0      1.389    1.374    0.015     0.082     5.573
 C12 #33    C13 #34       37   37     0      1.396    1.374    0.022     0.189     5.573
 C14 #35    C15 #36       37   37     0      1.380    1.374    0.006     0.015     5.573
 C15 #36    C16 #37       37   37     0      1.384    1.374    0.010     0.041     5.573

      TOTAL BOND STRAIN ENERGY =     4.8357


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H1   O1 #1      C3    29    6   37    0     108.813    105.409      3.404      0.180      0.726
 C18  C17 #2     H10   37   37    5    0     119.696    120.571     -0.875      0.010      0.563
 C18  C17 #2     C16   37   37   37    0     120.402    119.977      0.425      0.003      0.669
 H10  C17 #2     C16    5   37   37    0     119.901    120.571     -0.670      0.006      0.563
 H2   O2 #3      C11   29    6   37    0     108.791    105.409      3.382      0.178      0.726
 C17  C18 #4     C19   37   37   37    0     120.765    119.977      0.788      0.009      0.669
 C17  C18 #4     H11   37   37    5    0     119.547    120.571     -1.024      0.013      0.563
 C19  C18 #4     H11   37   37    5    0     119.688    120.571     -0.883      0.010      0.563
 C1   O3 #5      C13   37    6   37    0     118.059    108.967      9.092      2.481      1.462
 C18  C19 #6     H12   37   37    5    0     120.410    120.571     -0.161      0.000      0.563
 C18  C19 #6     C14   37   37   37    0     118.381    119.977     -1.596      0.038      0.669
 H12  C19 #6     C14    5   37   37    0     121.208    120.571      0.637      0.005      0.563
 C20  O4 #7      C7     3    6    1    0     112.352    108.055      4.297      0.362      0.923
 O4   C20 #8     O5     6    3    7    0     126.568    124.425      2.143      0.115      1.155
 O4   C20 #8     C15    6    3   37    1     107.077    102.881      4.196      0.303      0.808
 O5   C20 #8     C15    7    3   37    1     126.354    119.968      6.386      0.627      0.734
 O3   C1 #11     C2     6   37   37    0     115.802    116.495     -0.693      0.010      0.968
 O3   C1 #11     C6     6   37   37    0     123.160    116.495      6.665      0.899      0.968
 C2   C1 #11     C6    37   37   37    0     121.037    119.977      1.060      0.016      0.669
 C1   C2 #13     H3    37   37    5    0     119.375    120.571     -1.196      0.018      0.563
 C1   C2 #13     C3    37   37   37    0     119.417    119.977     -0.560      0.005      0.669
 H3   C2 #13     C3     5   37   37    0     121.207    120.571      0.636      0.005      0.563
 O1   C3 #15     C2     6   37   37    0     121.510    116.495      5.015      0.515      0.968
 O1   C3 #15     C4     6   37   37    0     117.765    116.495      1.270      0.034      0.968
 C2   C3 #15     C4    37   37   37    0     120.725    119.977      0.748      0.008      0.669
 C3   C4 #17     H4    37   37    5    0     120.009    120.571     -0.562      0.004      0.563
 C3   C4 #17     C5    37   37   37    0     119.758    119.977     -0.219      0.001      0.669
 H4   C4 #17     C5     5   37   37    0     120.233    120.571     -0.338      0.001      0.563
 C4   C5 #19     H5    37   37    5    0     118.567    120.571     -2.004      0.050      0.563
 C4   C5 #19     C6    37   37   37    0     120.618    119.977      0.641      0.006      0.669
 H5   C5 #19     C6     5   37   37    0     120.815    120.571      0.244      0.001      0.563
 C1   C6 #21     C5    37   37   37    0     118.441    119.977     -1.536      0.035      0.669
 C1   C6 #21     C7    37   37    1    0     119.063    120.419     -1.356      0.033      0.803
 C5   C6 #21     C7    37   37    1    0     122.452    120.419      2.033      0.072      0.803
 O4   C7 #23     C6     6    1   37    0     108.642    107.978      0.664      0.008      0.878
 O4   C7 #23     C8     6    1   37    0     108.500    107.978      0.522      0.005      0.878
 O4   C7 #23     C14    6    1   37    0     102.533    107.978     -5.445      0.592      0.878
 C6   C7 #23     C8    37    1   37    0     111.984    111.315      0.669      0.010      0.986
 C6   C7 #23     C14   37    1   37    0     112.330    111.315      1.015      0.022      0.986
 C8   C7 #23     C14   37    1   37    0     112.301    111.315      0.986      0.021      0.986
 C7   C8 #25     C9     1   37   37    0     122.460    120.419      2.041      0.072      0.803
 C7   C8 #25     C13    1   37   37    0     119.017    120.419     -1.402      0.035      0.803
 C9   C8 #25     C13   37   37   37    0     118.482    119.977     -1.495      0.033      0.669
 H6   C9 #27     C8     5   37   37    0     120.567    120.571     -0.004      0.000      0.563
 H6   C9 #27     C10    5   37   37    0     118.636    120.571     -1.935      0.047      0.563
 C8   C9 #27     C10   37   37   37    0     120.797    119.977      0.820      0.010      0.669
 H7   C10 #29    C9     5   37   37    0     119.268    120.571     -1.303      0.021      0.563
 H7   C10 #29    C11    5   37   37    0     121.300    120.571      0.729      0.007      0.563
 C9   C10 #29    C11   37   37   37    0     119.432    119.977     -0.545      0.004      0.669
 O2   C11 #31    C10    6   37   37    0     121.418    116.495      4.923      0.497      0.968
 O2   C11 #31    C12    6   37   37    0     117.816    116.495      1.321      0.037      0.968
 C10  C11 #31    C12   37   37   37    0     120.766    119.977      0.789      0.009      0.669
 H8   C12 #33    C11    5   37   37    0     119.933    120.571     -0.638      0.005      0.563
 H8   C12 #33    C13    5   37   37    0     120.357    120.571     -0.214      0.001      0.563
 C11  C12 #33    C13   37   37   37    0     119.707    119.977     -0.270      0.001      0.669
 O3   C13 #34    C8     6   37   37    0     123.226    116.495      6.731      0.916      0.968
 O3   C13 #34    C12    6   37   37    0     115.963    116.495     -0.532      0.006      0.968
 C8   C13 #34    C12   37   37   37    0     120.810    119.977      0.833      0.010      0.669
 C19  C14 #35    C7    37   37    1    0     130.740    120.419     10.321      1.740      0.803
 C19  C14 #35    C15   37   37   37    0     120.133    119.977      0.156      0.000      0.669
 C7   C14 #35    C15    1   37   37    0     109.126    120.419    -11.293      2.422      0.803
 C20  C15 #36    C14    3   37   37    1     108.911    114.475     -5.564      0.563      0.798
 C20  C15 #36    C16    3   37   37    1     128.309    114.475     13.834      3.024      0.798
 C14  C15 #36    C16   37   37   37    0     122.781    119.977      2.804      0.113      0.669
 C17  C16 #37    H9    37   37    5    0     121.427    120.571      0.856      0.009      0.563
 C17  C16 #37    C15   37   37   37    0     117.537    119.977     -2.440      0.089      0.669
 H9   C16 #37    C15    5   37   37    0     121.037    120.571      0.466      0.003      0.563

     TOTAL ANGLE STRAIN ENERGY =    16.3827


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H1   O1 #1      C3    29    6   37    0     108.813      3.404     -0.002     -0.002      0.130
 C3   O1 #1      H1    37    6   29    0     108.813      3.404     -0.013     -0.027      0.241
 C18  C17 #2     H10   37   37    5    0     119.696     -0.875      0.031     -0.017      0.250
 H10  C17 #2     C18    5   37   37    0     119.696     -0.875      0.004     -0.002      0.279
 C18  C17 #2     C16   37   37   37    0     120.402      0.425      0.031     -0.014     -0.411
 C16  C17 #2     C18   37   37   37    0     120.402      0.425      0.021     -0.009     -0.411
 H10  C17 #2     C16    5   37   37    0     119.901     -0.670      0.004     -0.002      0.279
 C16  C17 #2     H10   37   37    5    0     119.901     -0.670      0.021     -0.009      0.250
 H2   O2 #3      C11   29    6   37    0     108.791      3.382     -0.002     -0.002      0.130
 C11  O2 #3      H2    37    6   29    0     108.791      3.382     -0.013     -0.026      0.241
 C17  C18 #4     C19   37   37   37    0     120.765      0.788      0.031     -0.025     -0.411
 C19  C18 #4     C17   37   37   37    0     120.765      0.788      0.025     -0.020     -0.411
 C17  C18 #4     H11   37   37    5    0     119.547     -1.024      0.031     -0.020      0.250
 H11  C18 #4     C17    5   37   37    0     119.547     -1.024      0.004     -0.003      0.279
 C19  C18 #4     H11   37   37    5    0     119.688     -0.883      0.025     -0.014      0.250
 H11  C18 #4     C19    5   37   37    0     119.688     -0.883      0.004     -0.003      0.279
 C1   O3 #5      C13   37    6   37    0     118.059      9.092     -0.002     -0.010      0.300
 C13  O3 #5      C1    37    6   37    0     118.059      9.092     -0.002     -0.014      0.300
 C18  C19 #6     H12   37   37    5    0     120.410     -0.161      0.025     -0.002      0.250
 H12  C19 #6     C18    5   37   37    0     120.410     -0.161      0.003      0.000      0.279
 C18  C19 #6     C14   37   37   37    0     118.381     -1.596      0.025      0.041     -0.411
 C14  C19 #6     C18   37   37   37    0     118.381     -1.596      0.014      0.023     -0.411
 H12  C19 #6     C14    5   37   37    0     121.208      0.637      0.003      0.001      0.279
 C14  C19 #6     H12   37   37    5    0     121.208      0.637      0.014      0.006      0.250
 C20  O4 #7      C7     3    6    1    0     112.352      4.297      0.010      0.026      0.252
 C7   O4 #7      C20    1    6    3    0     112.352      4.297      0.037     -0.060     -0.153
 O4   C20 #8     O5     6    3    7    0     126.568      2.143      0.010      0.026      0.494
 O5   C20 #8     O4     7    3    6    0     126.568      2.143     -0.008     -0.024      0.578
 O4   C20 #8     C15    6    3   37    2     107.077      4.196      0.010      0.036      0.350
 C15  C20 #8     O4    37    3    6    2     107.077      4.196     -0.002     -0.004      0.175
 O5   C20 #8     C15    7    3   37    2     126.354      6.386     -0.008     -0.088      0.707
 C15  C20 #8     O5    37    3    7    2     126.354      6.386     -0.002      0.000      0.007
 O3   C1 #11     C2     6   37   37    0     115.802     -0.693     -0.002      0.002      0.830
 C2   C1 #11     O3    37   37    6    0     115.802     -0.693      0.024     -0.014      0.339
 O3   C1 #11     C6     6   37   37    0     123.160      6.665     -0.002     -0.021      0.830
 C6   C1 #11     O3    37   37    6    0     123.160      6.665      0.026      0.147      0.339
 C2   C1 #11     C6    37   37   37    0     121.037      1.060      0.024     -0.026     -0.411
 C6   C1 #11     C2    37   37   37    0     121.037      1.060      0.026     -0.028     -0.411
 C1   C2 #13     H3    37   37    5    0     119.375     -1.196      0.024     -0.018      0.250
 H3   C2 #13     C1     5   37   37    0     119.375     -1.196      0.001     -0.001      0.279
 C1   C2 #13     C3    37   37   37    0     119.417     -0.560      0.024      0.014     -0.411
 C3   C2 #13     C1    37   37   37    0     119.417     -0.560      0.015      0.009     -0.411
 H3   C2 #13     C3     5   37   37    0     121.207      0.636      0.001      0.001      0.279
 C3   C2 #13     H3    37   37    5    0     121.207      0.636      0.015      0.006      0.250
 O1   C3 #15     C2     6   37   37    0     121.510      5.015     -0.013     -0.135      0.830
 C2   C3 #15     O1    37   37    6    0     121.510      5.015      0.015      0.066      0.339
 O1   C3 #15     C4     6   37   37    0     117.765      1.270     -0.013     -0.034      0.830
 C4   C3 #15     O1    37   37    6    0     117.765      1.270      0.014      0.016      0.339
 C2   C3 #15     C4    37   37   37    0     120.725      0.748      0.015     -0.012     -0.411
 C4   C3 #15     C2    37   37   37    0     120.725      0.748      0.014     -0.011     -0.411
 C3   C4 #17     H4    37   37    5    0     120.009     -0.562      0.014     -0.005      0.250
 H4   C4 #17     C3     5   37   37    0     120.009     -0.562      0.003     -0.001      0.279
 C3   C4 #17     C5    37   37   37    0     119.758     -0.219      0.014      0.003     -0.411
 C5   C4 #17     C3    37   37   37    0     119.758     -0.219      0.022      0.005     -0.411
 H4   C4 #17     C5     5   37   37    0     120.233     -0.338      0.003     -0.001      0.279
 C5   C4 #17     H4    37   37    5    0     120.233     -0.338      0.022     -0.005      0.250
 C4   C5 #19     H5    37   37    5    0     118.567     -2.004      0.022     -0.028      0.250
 H5   C5 #19     C4     5   37   37    0     118.567     -2.004      0.004     -0.006      0.279
 C4   C5 #19     C6    37   37   37    0     120.618      0.641      0.022     -0.015     -0.411
 C6   C5 #19     C4    37   37   37    0     120.618      0.641      0.033     -0.022     -0.411
 H5   C5 #19     C6     5   37   37    0     120.815      0.244      0.004      0.001      0.279
 C6   C5 #19     H5    37   37    5    0     120.815      0.244      0.033      0.005      0.250
 C1   C6 #21     C5    37   37   37    0     118.441     -1.536      0.026      0.041     -0.411
 C5   C6 #21     C1    37   37   37    0     118.441     -1.536      0.033      0.053     -0.411
 C1   C6 #21     C7    37   37    1    0     119.063     -1.356      0.026     -0.027      0.311
 C7   C6 #21     C1     1   37   37    0     119.063     -1.356      0.031     -0.050      0.485
 C5   C6 #21     C7    37   37    1    0     122.452      2.033      0.033      0.053      0.311
 C7   C6 #21     C5     1   37   37    0     122.452      2.033      0.031      0.076      0.485
 O4   C7 #23     C6     6    1   37    0     108.642      0.664      0.037      0.019      0.310
 C6   C7 #23     O4    37    1    6    0     108.642      0.664      0.031      0.008      0.160
 O4   C7 #23     C8     6    1   37    0     108.500      0.522      0.037      0.015      0.310
 C8   C7 #23     O4    37    1    6    0     108.500      0.522      0.031      0.007      0.160
 O4   C7 #23     C14    6    1   37    0     102.533     -5.445      0.037     -0.155      0.310
 C14  C7 #23     O4    37    1    6    0     102.533     -5.445      0.011     -0.025      0.160
 C6   C7 #23     C8    37    1   37    0     111.984      0.669      0.031      0.015      0.300
 C8   C7 #23     C6    37    1   37    0     111.984      0.669      0.031      0.016      0.300
 C6   C7 #23     C14   37    1   37    0     112.330      1.015      0.031      0.023      0.300
 C14  C7 #23     C6    37    1   37    0     112.330      1.015      0.011      0.009      0.300
 C8   C7 #23     C14   37    1   37    0     112.301      0.986      0.031      0.023      0.300
 C14  C7 #23     C8    37    1   37    0     112.301      0.986      0.011      0.008      0.300
 C7   C8 #25     C9     1   37   37    0     122.460      2.041      0.031      0.077      0.485
 C9   C8 #25     C7    37   37    1    0     122.460      2.041      0.034      0.055      0.311
 C7   C8 #25     C13    1   37   37    0     119.017     -1.402      0.031     -0.053      0.485
 C13  C8 #25     C7    37   37    1    0     119.017     -1.402      0.025     -0.028      0.311
 C9   C8 #25     C13   37   37   37    0     118.482     -1.495      0.034      0.053     -0.411
 C13  C8 #25     C9    37   37   37    0     118.482     -1.495      0.025      0.039     -0.411
 H6   C9 #27     C8     5   37   37    0     120.567     -0.004      0.004      0.000      0.279
 C8   C9 #27     H6    37   37    5    0     120.567     -0.004      0.034      0.000      0.250
 H6   C9 #27     C10    5   37   37    0     118.636     -1.935      0.004     -0.006      0.279
 C10  C9 #27     H6    37   37    5    0     118.636     -1.935      0.023     -0.028      0.250
 C8   C9 #27     C10   37   37   37    0     120.797      0.820      0.034     -0.029     -0.411
 C10  C9 #27     C8    37   37   37    0     120.797      0.820      0.023     -0.020     -0.411
 H7   C10 #29    C9     5   37   37    0     119.268     -1.303      0.002     -0.002      0.279
 C9   C10 #29    H7    37   37    5    0     119.268     -1.303      0.023     -0.019      0.250
 H7   C10 #29    C11    5   37   37    0     121.300      0.729      0.002      0.001      0.279
 C11  C10 #29    H7    37   37    5    0     121.300      0.729      0.016      0.007      0.250
 C9   C10 #29    C11   37   37   37    0     119.432     -0.545      0.023      0.013     -0.411
 C11  C10 #29    C9    37   37   37    0     119.432     -0.545      0.016      0.009     -0.411
 O2   C11 #31    C10    6   37   37    0     121.418      4.923     -0.013     -0.132      0.830
 C10  C11 #31    O2    37   37    6    0     121.418      4.923      0.016      0.065      0.339
 O2   C11 #31    C12    6   37   37    0     117.816      1.321     -0.013     -0.035      0.830
 C12  C11 #31    O2    37   37    6    0     117.816      1.321      0.015      0.016      0.339
 C10  C11 #31    C12   37   37   37    0     120.766      0.789      0.016     -0.013     -0.411
 C12  C11 #31    C10   37   37   37    0     120.766      0.789      0.015     -0.012     -0.411
 H8   C12 #33    C11    5   37   37    0     119.933     -0.638      0.002     -0.001      0.279
 C11  C12 #33    H8    37   37    5    0     119.933     -0.638      0.015     -0.006      0.250
 H8   C12 #33    C13    5   37   37    0     120.357     -0.214      0.002      0.000      0.279
 C13  C12 #33    H8    37   37    5    0     120.357     -0.214      0.022     -0.003      0.250
 C11  C12 #33    C13   37   37   37    0     119.707     -0.270      0.015      0.004     -0.411
 C13  C12 #33    C11   37   37   37    0     119.707     -0.270      0.022      0.006     -0.411
 O3   C13 #34    C8     6   37   37    0     123.226      6.731     -0.002     -0.029      0.830
 C8   C13 #34    O3    37   37    6    0     123.226      6.731      0.025      0.145      0.339
 O3   C13 #34    C12    6   37   37    0     115.963     -0.532     -0.002      0.002      0.830
 C12  C13 #34    O3    37   37    6    0     115.963     -0.532      0.022     -0.010      0.339
 C8   C13 #34    C12   37   37   37    0     120.810      0.833      0.025     -0.022     -0.411
 C12  C13 #34    C8    37   37   37    0     120.810      0.833      0.022     -0.019     -0.411
 C19  C14 #35    C7    37   37    1    0     130.740     10.321      0.014      0.115      0.311
 C7   C14 #35    C19    1   37   37    0     130.740     10.321      0.011      0.144      0.485
 C19  C14 #35    C15   37   37   37    0     120.133      0.156      0.014     -0.002     -0.411
 C15  C14 #35    C19   37   37   37    0     120.133      0.156      0.006     -0.001     -0.411
 C7   C14 #35    C15    1   37   37    0     109.126    -11.293      0.011     -0.157      0.485
 C15  C14 #35    C7    37   37    1    0     109.126    -11.293      0.006     -0.055      0.311
 C20  C15 #36    C14    3   37   37    1     108.911     -5.564     -0.002      0.005      0.179
 C14  C15 #36    C20   37   37    3    1     108.911     -5.564      0.006     -0.019      0.217
 C20  C15 #36    C16    3   37   37    1     128.309     13.834     -0.002     -0.013      0.179
 C16  C15 #36    C20   37   37    3    1     128.309     13.834      0.010      0.077      0.217
 C14  C15 #36    C16   37   37   37    0     122.781      2.804      0.006     -0.018     -0.411
 C16  C15 #36    C14   37   37   37    0     122.781      2.804      0.010     -0.029     -0.411
 C17  C16 #37    H9    37   37    5    0     121.427      0.856      0.021      0.011      0.250
 H9   C16 #37    C17    5   37   37    0     121.427      0.856      0.002      0.001      0.279
 C17  C16 #37    C15   37   37   37    0     117.537     -2.440      0.021      0.053     -0.411
 C15  C16 #37    C17   37   37   37    0     117.537     -2.440      0.010      0.026     -0.411
 H9   C16 #37    C15    5   37   37    0     121.037      0.466      0.002      0.001      0.279
 C15  C16 #37    H9    37   37    5    0     121.037      0.466      0.010      0.003      0.250

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0730


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C18  C17  H10  C16 #37       37 37  5 37         0.000       0.000      0.015
 C18  C17  C16  H10 #28       37 37 37  5         0.000       0.000      0.015
 H10  C17  C16  C18 #4         5 37 37 37         0.000       0.000      0.015
 C17  C18  C19  H11 #30       37 37 37  5         0.000       0.000      0.015
 C17  C18  H11  C19 #6        37 37  5 37         0.000       0.000      0.015
 C19  C18  H11  C17 #2        37 37  5 37         0.000       0.000      0.015
 C18  C19  H12  C14 #35       37 37  5 37         0.000       0.000      0.015
 C18  C19  C14  H12 #32       37 37 37  5         0.000       0.000      0.015
 H12  C19  C14  C18 #4         5 37 37 37         0.000       0.000      0.015
 O4   C20  O5   C15 #36        6  3  7 37        -0.267       0.000      0.127
 O4   C20  C15  O5 #9          6  3 37  7         0.225       0.000      0.127
 O5   C20  C15  O4 #7          7  3 37  6        -0.266       0.000      0.127
 O3   C1   C2   C6 #21         6 37 37 37         0.343       0.000      0.048
 O3   C1   C6   C2 #13         6 37 37 37        -0.369       0.000      0.048
 C2   C1   C6   O3 #5         37 37 37  6         0.361       0.000      0.048
 C1   C2   H3   C3 #15        37 37  5 37        -0.358       0.000      0.015
 C1   C2   C3   H3 #14        37 37 37  5         0.358       0.000      0.015
 H3   C2   C3   C1 #11         5 37 37 37        -0.364       0.000      0.015
 O1   C3   C2   C4 #17         6 37 37 37         0.000       0.000      0.048
 O1   C3   C4   C2 #13         6 37 37 37         0.000       0.000      0.048
 C2   C3   C4   O1 #1         37 37 37  6         0.000       0.000      0.048
 C3   C4   H4   C5 #19        37 37  5 37         0.085       0.000      0.015
 C3   C4   C5   H4 #16        37 37 37  5        -0.085       0.000      0.015
 H4   C4   C5   C3 #15         5 37 37 37         0.085       0.000      0.015
 C4   C5   H5   C6 #21        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #18        37 37 37  5         0.000       0.000      0.015
 H5   C5   C6   C4 #17         5 37 37 37         0.000       0.000      0.015
 C1   C6   C5   C7 #23        37 37 37  1         2.049       0.004      0.040
 C1   C6   C7   C5 #19        37 37  1 37        -2.061       0.004      0.040
 C5   C6   C7   C1 #11        37 37  1 37         2.135       0.004      0.040
 C7   C8   C9   C13 #34        1 37 37 37         2.085       0.004      0.040
 C7   C8   C13  C9 #27         1 37 37 37        -2.012       0.004      0.040
 C9   C8   C13  C7 #23        37 37 37  1         2.002       0.004      0.040
 H6   C9   C8   C10 #29        5 37 37 37         0.000       0.000      0.015
 H6   C9   C10  C8 #25         5 37 37 37         0.000       0.000      0.015
 C8   C9   C10  H6 #20        37 37 37  5         0.000       0.000      0.015
 H7   C10  C9   C11 #31        5 37 37 37        -0.186       0.000      0.015
 H7   C10  C11  C9 #27         5 37 37 37         0.190       0.000      0.015
 C9   C10  C11  H7 #22        37 37 37  5        -0.186       0.000      0.015
 O2   C11  C10  C12 #33        6 37 37 37         0.060       0.000      0.048
 O2   C11  C12  C10 #29        6 37 37 37        -0.058       0.000      0.048
 C10  C11  C12  O2 #3         37 37 37  6         0.060       0.000      0.048
 H8   C12  C11  C13 #34        5 37 37 37         0.502       0.000      0.015
 H8   C12  C13  C11 #31        5 37 37 37        -0.504       0.000      0.015
 C11  C12  C13  H8 #24        37 37 37  5         0.501       0.000      0.015
 O3   C13  C8   C12 #33        6 37 37 37         0.292       0.000      0.048
 O3   C13  C12  C8 #25         6 37 37 37        -0.272       0.000      0.048
 C8   C13  C12  O3 #5         37 37 37  6         0.285       0.000      0.048
 C19  C14  C7   C15 #36       37 37  1 37         0.000       0.000      0.040
 C19  C14  C15  C7 #23        37 37 37  1         0.000       0.000      0.040
 C7   C14  C15  C19 #6         1 37 37 37         0.000       0.000      0.040
 C20  C15  C14  C16 #37        3 37 37 37         0.077       0.000      0.027
 C20  C15  C16  C14 #35        3 37 37 37        -0.093       0.000      0.027
 C14  C15  C16  C20 #8        37 37 37  3         0.087       0.000      0.027
 C17  C16  H9   C15 #36       37 37  5 37         0.000       0.000      0.015
 C17  C16  C15  H9 #26        37 37 37  5         0.000       0.000      0.015
 H9   C16  C15  C17 #2         5 37 37 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0239


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C3 #15     C2 #13     C1        6  37  37  37     0    -179.752     0.000   0.000   7.000   0.000
 O1   C3 #15     C2 #13     H3        6  37  37   5     0      -0.170     0.000   0.000   7.000   0.000
 O1   C3 #15     C4 #17     H4        6  37  37   5     0       0.113     0.000   0.000   7.000   0.000
 O1   C3 #15     C4 #17     C5        6  37  37  37     0    -179.790     0.000   0.000   7.000   0.000
 C17  C18 #4     C19 #6     H12      37  37  37   5     0     179.965     0.000   0.000   7.000   0.000
 C17  C18 #4     C19 #6     C14      37  37  37  37     0       0.015     0.000   0.000   7.000   0.000
 C17  C16 #37    C15 #36    C20      37  37  37   3     0     179.903     0.000   0.000   7.000   0.000
 C17  C16 #37    C15 #36    C14      37  37  37  37     0       0.014     0.000   0.000   7.000   0.000
 O2   C11 #31    C10 #29    H7        6  37  37   5     0      -0.063     0.000   0.000   7.000   0.000
 O2   C11 #31    C10 #29    C9        6  37  37  37     0     179.719     0.000   0.000   7.000   0.000
 O2   C11 #31    C12 #33    H8        6  37  37   5     0       0.242     0.000   0.000   7.000   0.000
 O2   C11 #31    C12 #33    C13       6  37  37  37     0     179.664     0.000   0.000   7.000   0.000
 C18  C17 #2     C16 #37    H9       37  37  37   5     0    -179.977     0.000   0.000   7.000   0.000
 C18  C17 #2     C16 #37    C15      37  37  37  37     0      -0.017     0.000   0.000   7.000   0.000
 C18  C19 #6     C14 #35    C7       37  37  37   1     0     179.970     0.000   0.000   7.000   0.000
 C18  C19 #6     C14 #35    C15      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 O3   C1 #11     C2 #13     H3        6  37  37   5     0       0.107     0.000   0.000   7.000   0.000
 O3   C1 #11     C2 #13     C3        6  37  37  37     0     179.697     0.000   0.000   7.000   0.000
 O3   C1 #11     C6 #21     C5        6  37  37  37     0    -179.713     0.000   0.000   7.000   0.000
 O3   C1 #11     C6 #21     C7        6  37  37   1     0       2.631     0.015   0.000   7.000   0.000
 O3   C13 #34    C8 #25     C7        6  37  37   1     0      -2.838     0.017   0.000   7.000   0.000
 O3   C13 #34    C8 #25     C9        6  37  37  37     0     179.452     0.001   0.000   7.000   0.000
 O3   C13 #34    C12 #33    H8        6  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 O3   C13 #34    C12 #33    C11       6  37  37  37     0    -179.416     0.001   0.000   7.000   0.000
 C19  C18 #4     C17 #2     H10      37  37  37   5     0    -179.955     0.000   0.000   7.000   0.000
 C19  C18 #4     C17 #2     C16      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C19  C14 #35    C7 #23     O4       37  37   1   6     0     179.980     0.000   0.000   0.000   0.150
 C19  C14 #35    C7 #23     C6       37  37   1  37     0     -63.577     0.002   0.000   0.000   0.200
 C19  C14 #35    C7 #23     C8       37  37   1  37     0      63.715     0.002   0.000   0.000   0.200
 C19  C14 #35    C15 #36    C20      37  37  37   3     0    -179.904     0.000   0.000   7.000   0.000
 C19  C14 #35    C15 #36    C16      37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 O4   C20 #8     C15 #36    C14       6   3  37  37     1      -0.142     0.000   0.000   1.743   0.000
 O4   C20 #8     C15 #36    C16       6   3  37  37     1     179.957     0.000   0.000   1.743   0.000
 O4   C7 #23     C6 #21     C1        6   1  37  37     0    -139.976     0.113   0.000   0.000   0.150
 O4   C7 #23     C6 #21     C5        6   1  37  37     0      42.466     0.029   0.000   0.000   0.150
 O4   C7 #23     C8 #25     C9        6   1  37  37     0     -42.229     0.030   0.000   0.000   0.150
 O4   C7 #23     C8 #25     C13       6   1  37  37     0     140.156     0.112   0.000   0.000   0.150
 O4   C7 #23     C14 #35    C15       6   1  37  37     5      -0.031     0.000   0.000   0.000   0.000
 C20  O4 #7      C7 #23     C6        3   6   1  37     0    -119.123     0.200   0.000   0.000   0.200
 C20  O4 #7      C7 #23     C8        3   6   1  37     0     118.906     0.200   0.000   0.000   0.200
 C20  O4 #7      C7 #23     C14       3   6   1  37     5      -0.061     0.400   0.000  -0.200   0.400
 C20  C15 #36    C14 #35    C7        3  37  37   1     5       0.106     0.000   0.000   6.000   0.000
 C20  C15 #36    C16 #37    H9        3  37  37   5     0      -0.136     0.000   0.000   7.000   0.000
 O5   C20 #8     O4 #7      C7        7   3   6   1     0    -179.596     0.000   0.682   7.184  -0.935
 O5   C20 #8     C15 #36    C14       7   3  37  37     1     179.579     0.000   0.000   2.256   0.000
 O5   C20 #8     C15 #36    C16       7   3  37  37     1      -0.322     0.000   0.000   2.256   0.000
 H1   O1 #1      C3 #15     C2       29   6  37  37     0       1.892     0.003   0.000   2.801   0.000
 H1   O1 #1      C3 #15     C4       29   6  37  37     0    -178.073     0.003   0.000   2.801   0.000
 C1   O3 #5      C13 #34    C8       37   6  37  37     0     -16.451     0.257   0.000   3.200   0.000
 C1   O3 #5      C13 #34    C12      37   6  37  37     0     163.874     0.247   0.000   3.200   0.000
 C1   C2 #13     C3 #15     C4       37  37  37  37     0       0.213     0.000   0.000   7.000   0.000
 C1   C6 #21     C5 #19     C4       37  37  37  37     0      -0.253     0.000   0.000   7.000   0.000
 C1   C6 #21     C5 #19     H5       37  37  37   5     0     179.809     0.000   0.000   7.000   0.000
 C1   C6 #21     C7 #23     C8       37  37   1  37     0     -20.153     0.149   0.000   0.000   0.200
 C1   C6 #21     C7 #23     C14      37  37   1  37     0     107.308     0.179   0.000   0.000   0.200
 H2   O2 #3      C11 #31    C10      29   6  37  37     0       1.796     0.003   0.000   2.801   0.000
 H2   O2 #3      C11 #31    C12      29   6  37  37     0    -178.136     0.003   0.000   2.801   0.000
 C2   C1 #11     O3 #5      C13      37  37   6  37     0    -163.853     0.247   0.000   3.200   0.000
 C2   C1 #11     C6 #21     C5       37  37  37  37     0       0.718     0.001   0.000   7.000   0.000
 C2   C1 #11     C6 #21     C7       37  37  37   1     0    -176.938     0.020   0.000   7.000   0.000
 C2   C3 #15     C4 #17     H4       37  37  37   5     0    -179.853     0.000   0.000   7.000   0.000
 C2   C3 #15     C4 #17     C5       37  37  37  37     0       0.244     0.000   0.000   7.000   0.000
 H3   C2 #13     C1 #11     C6        5  37  37  37     0     179.707     0.000   0.000   7.000   0.000
 H3   C2 #13     C3 #15     C4        5  37  37  37     0     179.795     0.000   0.000   7.000   0.000
 C3   C2 #13     C1 #11     C6       37  37  37  37     0      -0.704     0.001   0.000   7.000   0.000
 C3   C4 #17     C5 #19     H5       37  37  37   5     0     179.717     0.000   0.000   7.000   0.000
 C3   C4 #17     C5 #19     C6       37  37  37  37     0      -0.222     0.000   0.000   7.000   0.000
 H4   C4 #17     C5 #19     H5        5  37  37   5     0      -0.185     0.000   0.000   7.000   0.000
 H4   C4 #17     C5 #19     C6        5  37  37  37     0     179.876     0.000   0.000   7.000   0.000
 C4   C5 #19     C6 #21     C7       37  37  37   1     0     177.319     0.015   0.000   7.000   0.000
 H5   C5 #19     C6 #21     C7        5  37  37   1     0      -2.619     0.015   0.000   7.000   0.000
 C5   C6 #21     C7 #23     C8       37  37   1  37     0     162.290     0.040   0.000   0.000   0.200
 C5   C6 #21     C7 #23     C14      37  37   1  37     0     -70.249     0.014   0.000   0.000   0.200
 H6   C9 #27     C8 #25     C7        5  37  37   1     0       2.625     0.015   0.000   7.000   0.000
 H6   C9 #27     C8 #25     C13       5  37  37  37     0    -179.748     0.000   0.000   7.000   0.000
 H6   C9 #27     C10 #29    H7        5  37  37   5     0       0.148     0.000   0.000   7.000   0.000
 H6   C9 #27     C10 #29    C11       5  37  37  37     0    -179.639     0.000   0.000   7.000   0.000
 C6   C1 #11     O3 #5      C13      37  37   6  37     0      16.557     0.260   0.000   3.200   0.000
 C6   C7 #23     C8 #25     C9       37   1  37  37     0    -162.135     0.041   0.000   0.000   0.200
 C6   C7 #23     C8 #25     C13      37   1  37  37     0      20.250     0.149   0.000   0.000   0.200
 C6   C7 #23     C14 #35    C15      37   1  37  37     0     116.412     0.198   0.000   0.000   0.200
 H7   C10 #29    C9 #27     C8        5  37  37  37     0    -179.861     0.000   0.000   7.000   0.000
 H7   C10 #29    C11 #31    C12       5  37  37  37     0     179.867     0.000   0.000   7.000   0.000
 C7   O4 #7      C20 #8     C15       1   6   3  37     2       0.125     0.000   0.000   5.500   0.000
 C7   C8 #25     C9 #27     C10       1  37  37  37     0    -177.366     0.015   0.000   7.000   0.000
 C7   C8 #25     C13 #34    C12       1  37  37  37     0     176.822     0.022   0.000   7.000   0.000
 C7   C14 #35    C19 #6     H12       1  37  37   5     0       0.021     0.000   0.000   7.000   0.000
 C7   C14 #35    C15 #36    C16       1  37  37  37     0    -179.987     0.000   0.000   7.000   0.000
 H8   C12 #33    C11 #31    C10       5  37  37  37     0    -179.690     0.000   0.000   7.000   0.000
 H8   C12 #33    C13 #34    C8        5  37  37  37     0    -179.680     0.000   0.000   7.000   0.000
 C8   C7 #23     C14 #35    C15      37   1  37  37     0    -116.296     0.198   0.000   0.000   0.200
 C8   C9 #27     C10 #29    C11      37  37  37  37     0       0.352     0.000   0.000   7.000   0.000
 C8   C13 #34    C12 #33    C11      37  37  37  37     0       0.900     0.002   0.000   7.000   0.000
 H9   C16 #37    C17 #2     H10       5  37  37   5     0      -0.020     0.000   0.000   7.000   0.000
 H9   C16 #37    C15 #36    C14       5  37  37  37     0     179.975     0.000   0.000   7.000   0.000
 C9   C8 #25     C7 #23     C14      37  37   1  37     0      70.388     0.014   0.000   0.000   0.200
 C9   C8 #25     C13 #34    C12      37  37  37  37     0      -0.889     0.002   0.000   7.000   0.000
 C9   C10 #29    C11 #31    C12      37  37  37  37     0      -0.352     0.000   0.000   7.000   0.000
 H10  C17 #2     C18 #4     H11       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H10  C17 #2     C16 #37    C15       5  37  37  37     0     179.941     0.000   0.000   7.000   0.000
 C10  C9 #27     C8 #25     C13      37  37  37  37     0       0.261     0.000   0.000   7.000   0.000
 C10  C11 #31    C12 #33    C13      37  37  37  37     0      -0.268     0.000   0.000   7.000   0.000
 H11  C18 #4     C17 #2     C16       5  37  37  37     0     179.958     0.000   0.000   7.000   0.000
 H11  C18 #4     C19 #6     H12       5  37  37   5     0       0.009     0.000   0.000   7.000   0.000
 H11  C18 #4     C19 #6     C14       5  37  37  37     0    -179.940     0.000   0.000   7.000   0.000
 H12  C19 #6     C14 #35    C15       5  37  37  37     0    -179.968     0.000   0.000   7.000   0.000
 C13  C8 #25     C7 #23     C14      37  37   1  37     0    -107.227     0.178   0.000   0.000   0.200

   TOTAL TORSION STRAIN ENERGY =     3.4157


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.773    51.763   105.625   -53.862   -28.003     0.012

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C19 #6     O3 #5       4.015   -0.062    0.048   -0.110    2.022  3.936  0.063 
 O4 #7      O3 #5       4.123   -0.047    0.011   -0.058    5.647  3.558  0.076 
 O4 #7      C19 #6      3.675   -0.047    0.149   -0.196    4.313  3.936  0.063 
 C20 #8     C17 #2      3.775   -0.042    0.186   -0.228   -6.191  4.095  0.067 
 C20 #8     C18 #4      4.185   -0.065    0.051   -0.116   -7.454  4.095  0.067 
 C20 #8     C19 #6      3.624    0.008    0.304   -0.297   -6.444  4.095  0.067 
 O5 #9      C17 #2      4.406   -0.043    0.013   -0.056    6.372  3.916  0.061 
 C1 #11     O1 #1       3.666   -0.046    0.153   -0.199   -2.944  3.936  0.063 
 C1 #11     C19 #6      3.855   -0.040    0.195   -0.235   -1.052  4.193  0.068 
 C1 #11     O4 #7       3.614   -0.036    0.182   -0.219   -2.411  3.936  0.063 
 C1 #11     C20 #8      4.691   -0.043    0.011   -0.055    3.662  4.095  0.067 
 C2 #13     H1 #10      2.417    0.942    1.513   -0.571   -6.813  3.403  0.031 
 H3 #14     O1 #1       2.674    0.191    0.481   -0.290   -7.302  3.325  0.035 
 H3 #14     O3 #5       2.545    0.416    0.815   -0.399   -2.375  3.325  0.035 
 H3 #14     H1 #10      2.268    0.095    0.259   -0.163    9.671  2.792  0.021 
 C3 #15     O3 #5       3.628   -0.039    0.174   -0.213   -0.922  3.936  0.063 
 H4 #16     O1 #1       2.581    0.340    0.705   -0.365   -7.562  3.325  0.035 
 H4 #16     C1 #11      3.872   -0.024    0.019   -0.043    1.048  3.793  0.025 
 H4 #16     C2 #13      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 C4 #17     O3 #5       4.158   -0.057    0.031   -0.088    1.953  3.936  0.063 
 C4 #17     O4 #7       4.249   -0.053    0.023   -0.076    4.982  3.936  0.063 
 C4 #17     H1 #10      3.164   -0.022    0.078   -0.101   -5.231  3.403  0.031 
 C4 #17     C1 #11      2.785    4.091    5.983   -1.892   -1.087  4.193  0.068 
 C4 #17     H3 #14      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #18     O4 #7       2.673    0.192    0.483   -0.291   -7.865  3.325  0.035 
 H5 #18     C20 #8      3.014    0.080    0.265   -0.185   10.304  3.633  0.027 
 H5 #18     C1 #11      3.408   -0.005    0.093   -0.099    0.891  3.793  0.025 
 H5 #18     C2 #13      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #18     C3 #15      3.385   -0.002    0.101   -0.103    0.897  3.793  0.025 
 H5 #18     H4 #16      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 C5 #19     O1 #1       3.637   -0.041    0.169   -0.210    5.396  3.936  0.063 
 C5 #19     O3 #5       3.697   -0.051    0.138   -0.189    1.645  3.936  0.063 
 C5 #19     C19 #6      3.977   -0.059    0.132   -0.192    1.855  4.193  0.068 
 C5 #19     O4 #7       2.896    1.247    2.160   -0.913    5.453  3.936  0.063 
 C5 #19     C20 #8      3.587    0.027    0.344   -0.317   -8.679  4.095  0.067 
 C5 #19     O5 #9       4.452   -0.041    0.011   -0.052    6.307  3.916  0.061 
 C5 #19     C2 #13      2.791    4.009    5.876   -1.867    1.972  4.193  0.068 
 C5 #19     H3 #14      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H6 #20     O4 #7       2.664    0.204    0.501   -0.297   -7.891  3.325  0.035 
 H6 #20     C20 #8      3.002    0.088    0.278   -0.190   10.344  3.633  0.027 
 C6 #21     O1 #1       4.165   -0.056    0.030   -0.087    6.020  3.936  0.063 
 C6 #21     C18 #4      4.526   -0.057    0.025   -0.082    1.562  4.193  0.068 
 C6 #21     C19 #6      3.262    0.633    1.324   -0.691    1.619  4.193  0.068 
 C6 #21     C20 #8      3.386    0.210    0.670   -0.460   -6.592  4.095  0.067 
 C6 #21     O5 #9       4.463   -0.041    0.011   -0.052    6.019  3.916  0.061 
 C6 #21     H3 #14      3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 C6 #21     C3 #15      2.802    3.860    5.682   -1.821   -1.034  4.193  0.068 
 C6 #21     H4 #16      3.421   -0.007    0.089   -0.096   -1.545  3.793  0.025 
 H7 #22     O2 #3       2.675    0.190    0.480   -0.290   -7.301  3.325  0.035 
 H7 #22     H2 #12      2.267    0.096    0.260   -0.164    9.675  2.792  0.021 
 H7 #22     H6 #20      2.450    0.072    0.222   -0.151    2.242  2.970  0.022 
 C7 #23     C17 #2      4.253   -0.062    0.038   -0.100   -8.224  4.075  0.067 
 C7 #23     C18 #4      3.844   -0.056    0.139   -0.195   -6.816  4.075  0.067 
 C7 #23     O3 #5       2.894    0.771    1.526   -0.755   -9.917  3.771  0.068 
 C7 #23     O5 #9       3.516   -0.053    0.148   -0.202  -28.286  3.747  0.067 
 C7 #23     C2 #13      3.811   -0.051    0.154   -0.206   -6.874  4.075  0.067 
 C7 #23     C3 #15      4.317   -0.060    0.032   -0.091    4.457  4.075  0.067 
 C7 #23     C4 #17      3.841   -0.055    0.140   -0.196   -6.822  4.075  0.067 
 C7 #23     H5 #18      2.800    0.261    0.546   -0.286    9.312  3.599  0.028 
 C7 #23     H6 #20      2.798    0.264    0.552   -0.287    9.321  3.599  0.028 
 H8 #24     O2 #3       2.580    0.341    0.707   -0.365   -7.564  3.325  0.035 
 H8 #24     O3 #5       2.564    0.374    0.755   -0.380   -2.358  3.325  0.035 
 H8 #24     C1 #11      3.909   -0.024    0.017   -0.040    1.038  3.793  0.025 
 C8 #25     O2 #3       4.164   -0.056    0.030   -0.087    6.022  3.936  0.063 
 C8 #25     C18 #4      4.526   -0.057    0.025   -0.082    1.562  4.193  0.068 
 C8 #25     C19 #6      3.263    0.630    1.320   -0.690    1.618  4.193  0.068 
 C8 #25     C20 #8      3.383    0.214    0.677   -0.463   -6.598  4.095  0.067 
 C8 #25     O5 #9       4.455   -0.041    0.011   -0.052    6.029  3.916  0.061 
 C8 #25     C1 #11      2.808    3.778    5.574   -1.796   -1.032  4.193  0.068 
 C8 #25     C2 #13      4.196   -0.068    0.067   -0.135    1.683  4.193  0.068 
 C8 #25     C5 #19      3.826   -0.033    0.214   -0.247    1.383  4.193  0.068 
 C8 #25     H7 #22      3.416   -0.007    0.091   -0.097   -1.547  3.793  0.025 
 C8 #25     H8 #24      3.415   -0.006    0.091   -0.097   -1.547  3.793  0.025 
 H9 #26     C18 #4      3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H9 #26     C19 #6      3.912   -0.024    0.016   -0.040   -1.886  3.793  0.025 
 H9 #26     C20 #8      2.854    0.221    0.484   -0.263    8.155  3.633  0.027 
 H9 #26     O5 #9       2.878    0.013    0.182   -0.169   -9.696  3.280  0.036 
 C9 #27     O2 #3       3.665   -0.046    0.154   -0.200    5.355  3.936  0.063 
 C9 #27     O3 #5       3.698   -0.051    0.138   -0.188    1.645  3.936  0.063 
 C9 #27     C19 #6      3.981   -0.060    0.131   -0.190    1.854  4.193  0.068 
 C9 #27     O4 #7       2.892    1.265    2.184   -0.920    5.460  3.936  0.063 
 C9 #27     C20 #8      3.581    0.030    0.351   -0.320   -8.694  4.095  0.067 
 C9 #27     O5 #9       4.437   -0.042    0.012   -0.054    6.328  3.916  0.061 
 C9 #27     C1 #11      4.205   -0.068    0.065   -0.133   -0.966  4.193  0.068 
 C9 #27     C6 #21      3.826   -0.033    0.213   -0.246    1.383  4.193  0.068 
 C9 #27     H8 #24      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #28    C19 #6      3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H10 #28    H9 #26      2.504    0.043    0.174   -0.131    2.194  2.970  0.022 
 C10 #29    O3 #5       4.163   -0.056    0.030   -0.087    1.951  3.936  0.063 
 C10 #29    O4 #7       4.247   -0.053    0.023   -0.076    4.984  3.936  0.063 
 C10 #29    H2 #12      2.415    0.951    1.525   -0.574   -6.819  3.403  0.031 
 C10 #29    C7 #23      3.845   -0.056    0.139   -0.195   -6.815  4.075  0.067 
 C10 #29    H8 #24      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H11 #30    H10 #28     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 C11 #31    O3 #5       3.629   -0.039    0.173   -0.213   -0.921  3.936  0.063 
 C11 #31    C1 #11      4.749   -0.047    0.013   -0.060    0.471  4.193  0.068 
 C11 #31    H6 #20      3.385   -0.002    0.101   -0.103    0.897  3.793  0.025 
 C11 #31    C7 #23      4.317   -0.060    0.032   -0.091    4.457  4.075  0.067 
 C11 #31    C8 #25      2.801    3.874    5.700   -1.826   -1.034  4.193  0.068 
 H12 #32    C17 #2      3.423   -0.008    0.088   -0.096   -1.614  3.793  0.025 
 H12 #32    O3 #5       3.412   -0.034    0.025   -0.060   -2.374  3.325  0.035 
 H12 #32    C1 #11      3.450   -0.011    0.080   -0.091    1.174  3.793  0.025 
 H12 #32    C6 #21      3.271    0.023    0.152   -0.129   -2.153  3.793  0.025 
 H12 #32    C7 #23      2.936    0.117    0.327   -0.211    8.890  3.599  0.028 
 H12 #32    C8 #25      3.272    0.023    0.151   -0.128   -2.151  3.793  0.025 
 H12 #32    H11 #30     2.488    0.050    0.187   -0.136    2.208  2.970  0.022 
 C12 #33    C1 #11      3.591    0.083    0.454   -0.372   -0.846  4.193  0.068 
 C12 #33    H2 #12      3.164   -0.022    0.078   -0.101   -5.230  3.403  0.031 
 C12 #33    C2 #13      4.645   -0.051    0.018   -0.069    1.591  4.193  0.068 
 C12 #33    H6 #20      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 C12 #33    C6 #21      4.194   -0.068    0.068   -0.135    1.684  4.193  0.068 
 C12 #33    H7 #22      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 C12 #33    C7 #23      3.808   -0.051    0.156   -0.207   -6.880  4.075  0.067 
 C12 #33    C9 #27      2.786    4.076    5.963   -1.887    1.976  4.193  0.068 
 C13 #34    O2 #3       3.637   -0.041    0.169   -0.210   -2.968  3.936  0.063 
 C13 #34    C19 #6      3.854   -0.040    0.195   -0.235   -1.053  4.193  0.068 
 C13 #34    O4 #7       3.613   -0.036    0.183   -0.219   -2.412  3.936  0.063 
 C13 #34    C20 #8      4.689   -0.044    0.011   -0.055    3.664  4.095  0.067 
 C13 #34    C2 #13      3.591    0.083    0.454   -0.372   -0.846  4.193  0.068 
 C13 #34    H3 #14      3.890   -0.024    0.018   -0.042    1.043  3.793  0.025 
 C13 #34    C3 #15      4.748   -0.047    0.013   -0.060    0.471  4.193  0.068 
 C13 #34    C5 #19      4.204   -0.068    0.066   -0.133   -0.966  4.193  0.068 
 C13 #34    H6 #20      3.407   -0.005    0.093   -0.099    0.891  3.793  0.025 
 C13 #34    C6 #21      2.808    3.785    5.583   -1.798   -1.032  4.193  0.068 
 C13 #34    H7 #22      3.877   -0.024    0.019   -0.043    1.046  3.793  0.025 
 C13 #34    C10 #29     2.791    4.008    5.875   -1.867   -1.085  4.193  0.068 
 C13 #34    H12 #32     3.450   -0.011    0.080   -0.091    1.174  3.793  0.025 
 C14 #35    C17 #2      2.777    4.204    6.130   -1.926    1.896  4.193  0.068 
 C14 #35    O3 #5       3.813   -0.060    0.094   -0.154    2.035  3.936  0.063 
 C14 #35    O5 #9       3.477    0.002    0.266   -0.264    5.776  3.916  0.061 
 C14 #35    C1 #11      3.474    0.204    0.664   -0.460   -0.837  4.193  0.068 
 C14 #35    C2 #13      4.662   -0.051    0.017   -0.068    1.517  4.193  0.068 
 C14 #35    C4 #17      4.466   -0.060    0.030   -0.090    1.583  4.193  0.068 
 C14 #35    H5 #18      3.194    0.050    0.200   -0.150   -2.203  3.793  0.025 
 C14 #35    C5 #19      3.207    0.808    1.578   -0.770    1.646  4.193  0.068 
 C14 #35    H6 #20      3.193    0.050    0.201   -0.150   -2.204  3.793  0.025 
 C14 #35    H9 #26      3.408   -0.005    0.093   -0.099   -1.550  3.793  0.025 
 C14 #35    C9 #27      3.209    0.801    1.568   -0.767    1.645  4.193  0.068 
 C14 #35    H10 #28     3.865   -0.024    0.019   -0.043   -1.826  3.793  0.025 
 C14 #35    C10 #29     4.470   -0.060    0.030   -0.089    1.581  4.193  0.068 
 C14 #35    H11 #30     3.383   -0.002    0.102   -0.104   -1.562  3.793  0.025 
 C14 #35    C12 #33     4.657   -0.051    0.017   -0.068    1.519  4.193  0.068 
 C14 #35    C13 #34     3.473    0.206    0.667   -0.461   -0.837  4.193  0.068 
 C15 #36    C18 #4      2.746    4.680    6.749   -2.069   -1.152  4.193  0.068 
 C15 #36    C1 #11      4.617   -0.053    0.019   -0.072    0.506  4.193  0.068 
 C15 #36    H5 #18      3.307    0.014    0.134   -0.120    1.279  3.793  0.025 
 C15 #36    C5 #19      3.741   -0.005    0.280   -0.285   -1.133  4.193  0.068 
 C15 #36    H6 #20      3.303    0.014    0.135   -0.121    1.280  3.793  0.025 
 C15 #36    C6 #21      3.417    0.288    0.800   -0.512   -0.889  4.193  0.068 
 C15 #36    C8 #25      3.416    0.289    0.802   -0.513   -0.889  4.193  0.068 
 C15 #36    C9 #27      3.741   -0.005    0.281   -0.285   -1.133  4.193  0.068 
 C15 #36    H10 #28     3.370    0.001    0.107   -0.106    0.942  3.793  0.025 
 C15 #36    H11 #30     3.835   -0.024    0.021   -0.046    1.105  3.793  0.025 
 C15 #36    H12 #32     3.391   -0.003    0.099   -0.102    0.936  3.793  0.025 
 C15 #36    C13 #34     4.615   -0.053    0.019   -0.072    0.506  4.193  0.068 
 C16 #37    C19 #6      2.827    3.542    5.265   -1.723    1.948  4.193  0.068 
 C16 #37    O4 #7       3.617   -0.037    0.181   -0.218    4.381  3.936  0.063 
 C16 #37    O5 #9       3.035    0.601    1.237   -0.636    6.903  3.916  0.061 
 C16 #37    C5 #19      4.830   -0.043    0.011   -0.054    1.531  4.193  0.068 
 C16 #37    C6 #21      4.652   -0.051    0.018   -0.069    1.520  4.193  0.068 
 C16 #37    C7 #23      3.676   -0.020    0.240   -0.260   -7.123  4.075  0.067 
 C16 #37    C8 #25      4.652   -0.051    0.018   -0.069    1.520  4.193  0.068 
 C16 #37    C9 #27      4.830   -0.043    0.011   -0.054    1.531  4.193  0.068 
 C16 #37    H11 #30     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 C16 #37    H12 #32     3.914   -0.024    0.016   -0.040   -1.885  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUGBEL

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N          10
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         2    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         2
 C9 #9         3    N10 #10      10    O11 #11       6    C12 #12       1
 C13 #13       1    C14 #14       4    N15 #15      42    O16 #16       7
 H4 #17        5    H41 #18       5    H5 #19        5    H51 #20       5
 H6 #21        5    H61 #22       5    H7 #23        5    H71 #24       5
 H10 #25      28    H12 #26       5    H121 #27      5    H13 #28       5
 H131 #29      5    H132 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=C    C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       C=C 
 C9 #9       C=ON   N10 #10     NC=O   O11 #11     OC=C   C12 #12     CR  
 C13 #13     CR     C14 #14     CSP    N15 #15     NSP    O16 #16     O=CN
 H4 #17      HC     H41 #18     HC     H5 #19      HC     H51 #20     HC  
 H6 #21      HC     H61 #22     HC     H7 #23      HC     H71 #24     HC  
 H10 #25     HNCO   H12 #26     HC     H121 #27    HC     H13 #28     HC  
 H131 #29    HC     H132 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.186    C2 #2      0.065    C3 #3     -0.138    C4 #4      0.138
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.138    C8 #8     -0.124
 C9 #9      0.616    N10 #10   -0.539    O11 #11   -0.357    C12 #12    0.280
 C13 #13    0.000    C14 #14    0.492    N15 #15   -0.557    O16 #16   -0.570
 H4 #17     0.000    H41 #18    0.000    H5 #19     0.000    H51 #20    0.000
 H6 #21     0.000    H61 #22    0.000    H7 #23     0.000    H71 #24    0.000
 H10 #25    0.370    H12 #26    0.000    H121 #27   0.000    H13 #28    0.000
 H131 #29   0.000    H132 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N10 #10    0.000    O11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    N15 #15    0.000    O16 #16    0.000
 H4 #17     0.000    H41 #18    0.000    H5 #19     0.000    H51 #20    0.000
 H6 #21     0.000    H61 #22    0.000    H7 #23     0.000    H71 #24    0.000
 H10 #25    0.000    H12 #26    0.000    H121 #27   0.000    H13 #28    0.000
 H131 #29   0.000    H132 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -6.31517
 
 Bond Stretching          2.23390
 Angle Bending            5.28144
 Out-of-Plane Bending     0.01079
 Stretch-Bend             0.26140
 Bond Torsion
     Rotatable Bonds      2.40160
     Ring Bonds          -9.33005
     Total Torsion       -6.92845
 Nonbonded
     vdW Repulsion       55.42788
     vdW Attraction     -30.36745
     Net vdW             25.06043
 Electrostatic          -32.23469
 
     RMS gradient =  2.59E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.347    1.333    0.014     0.134     9.505
 C1 #1      N10 #10        2   10     0      1.367    1.362    0.005     0.010     6.329
 C1 #1      O11 #11        2    6     0      1.375    1.373    0.002     0.001     5.520
 C2 #2      C3 #3          2    2     1      1.469    1.430    0.039     0.533     5.310
 C2 #2      C14 #14        2    4     1      1.428    1.415    0.013     0.066     5.657
 C3 #3      C4 #4          2    1     0      1.515    1.482    0.033     0.332     4.539
 C3 #3      C8 #8          2    2     0      1.352    1.333    0.019     0.239     9.505
 C4 #4      C5 #5          1    1     0      1.532    1.508    0.024     0.165     4.258
 C4 #4      H4 #17         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #4      H41 #18        1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #5      C6 #6          1    1     0      1.522    1.508    0.014     0.062     4.258
 C5 #5      H5 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H51 #20        1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #6      C7 #7          1    1     0      1.529    1.508    0.021     0.127     4.258
 C6 #6      H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H61 #22        1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #7      C8 #8          1    2     0      1.504    1.482    0.022     0.147     4.539
 C7 #7      H7 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #7      H71 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #8      C9 #9          2    3     1      1.496    1.468    0.028     0.248     4.565
 C9 #9      N10 #10        3   10     0      1.369    1.369    0.000     0.000     5.829
 C9 #9      O16 #16        3    7     0      1.225    1.222    0.003     0.009    12.950
 N10 #10    H10 #25       10   28     0      1.011    1.015   -0.004     0.007     6.663
 O11 #11    C12 #12        6    1     0      1.433    1.418    0.015     0.075     5.047
 C12 #12    C13 #13        1    1     0      1.517    1.508    0.009     0.024     4.258
 C12 #12    H12 #26        1    5     0      1.097    1.093    0.004     0.005     4.766
 C12 #12    H121 #27       1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #13    H13 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H131 #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H132 #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #14    N15 #15        4   42     0      1.161    1.160    0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     2.2339


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N10    2    2   10    0     120.818    120.828     -0.010      0.000      1.003
 C2   C1 #1      O11    2    2    6    0     123.713    121.267      2.446      0.144      1.117
 N10  C1 #1      O11   10    2    6    0     115.341    115.921     -0.580      0.010      1.311
 C1   C2 #2      C3     2    2    2    1     118.986    121.550     -2.564      0.110      0.747
 C1   C2 #2      C14    2    2    4    1     120.143    121.053     -0.910      0.016      0.902
 C3   C2 #2      C14    2    2    4    2     120.870    119.794      1.076      0.022      0.889
 C2   C3 #3      C4     2    2    1    1     118.695    116.929      1.766      0.046      0.684
 C2   C3 #3      C8     2    2    2    1     120.195    121.550     -1.355      0.030      0.747
 C4   C3 #3      C8     1    2    2    0     121.110    122.141     -1.031      0.016      0.672
 C3   C4 #4      C5     2    1    1    0     113.787    109.445      4.342      0.295      0.736
 C3   C4 #4      H4     2    1    5    0     108.560    110.292     -1.732      0.042      0.632
 C3   C4 #4      H41    2    1    5    0     110.598    110.292      0.306      0.001      0.632
 C5   C4 #4      H4     1    1    5    0     108.955    110.549     -1.594      0.036      0.636
 C5   C4 #4      H41    1    1    5    0     107.409    110.549     -3.140      0.140      0.636
 H4   C4 #4      H41    5    1    5    0     107.331    108.836     -1.505      0.026      0.516
 C4   C5 #5      C6     1    1    1    0     111.221    109.608      1.613      0.048      0.851
 C4   C5 #5      H5     1    1    5    0     109.584    110.549     -0.965      0.013      0.636
 C4   C5 #5      H51    1    1    5    0     109.562    110.549     -0.987      0.014      0.636
 C6   C5 #5      H5     1    1    5    0     110.109    110.549     -0.440      0.003      0.636
 C6   C5 #5      H51    1    1    5    0     109.417    110.549     -1.132      0.018      0.636
 H5   C5 #5      H51    5    1    5    0     106.845    108.836     -1.991      0.045      0.516
 C5   C6 #6      C7     1    1    1    0     110.870    109.608      1.262      0.029      0.851
 C5   C6 #6      H6     1    1    5    0     110.159    110.549     -0.390      0.002      0.636
 C5   C6 #6      H61    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 C7   C6 #6      H6     1    1    5    0     109.671    110.549     -0.878      0.011      0.636
 C7   C6 #6      H61    1    1    5    0     109.687    110.549     -0.862      0.010      0.636
 H6   C6 #6      H61    5    1    5    0     106.906    108.836     -1.930      0.043      0.516
 C6   C7 #7      C8     1    1    2    0     112.936    109.445      3.491      0.192      0.736
 C6   C7 #7      H7     1    1    5    0     109.331    110.549     -1.218      0.021      0.636
 C6   C7 #7      H71    1    1    5    0     108.225    110.549     -2.324      0.077      0.636
 C8   C7 #7      H7     2    1    5    0     108.512    110.292     -1.780      0.044      0.632
 C8   C7 #7      H71    2    1    5    0     110.505    110.292      0.213      0.001      0.632
 H7   C7 #7      H71    5    1    5    0     107.168    108.836     -1.668      0.032      0.516
 C3   C8 #8      C7     2    2    1    0     124.076    122.141      1.935      0.054      0.672
 C3   C8 #8      C9     2    2    3    1     119.663    111.297      8.366      0.787      0.545
 C7   C8 #8      C9     1    2    3    1     116.256    116.104      0.152      0.000      0.698
 C8   C9 #9      N10    2    3   10    1     115.815    111.721      4.094      0.372      1.042
 C8   C9 #9      O16    2    3    7    1     122.261    122.623     -0.362      0.003      0.936
 N10  C9 #9      O16   10    3    7    0     121.923    127.152     -5.229      0.563      0.907
 C1   N10 #10    C9     2   10    3    0     124.469    120.703      3.766      0.303      1.000
 C1   N10 #10    H10    2   10   28    0     119.121    118.553      0.568      0.004      0.638
 C9   N10 #10    H10    3   10   28    0     116.354    120.277     -3.923      0.199      0.575
 C1   O11 #11    C12    2    6    1    0     111.492    103.614      7.878      1.243      0.967
 O11  C12 #12    C13    6    1    1    0     108.056    108.133     -0.077      0.000      0.992
 O11  C12 #12    H12    6    1    5    0     110.326    108.577      1.749      0.052      0.781
 O11  C12 #12    H121   6    1    5    0     110.189    108.577      1.612      0.044      0.781
 C13  C12 #12    H12    1    1    5    0     109.490    110.549     -1.059      0.016      0.636
 C13  C12 #12    H121   1    1    5    0     109.519    110.549     -1.030      0.015      0.636
 H12  C12 #12    H121   5    1    5    0     109.241    108.836      0.405      0.002      0.516
 C12  C13 #13    H13    1    1    5    0     110.610    110.549      0.061      0.000      0.636
 C12  C13 #13    H131   1    1    5    0     110.588    110.549      0.039      0.000      0.636
 C12  C13 #13    H132   1    1    5    0     110.894    110.549      0.345      0.002      0.636
 H13  C13 #13    H131   5    1    5    0     106.942    108.836     -1.894      0.041      0.516
 H13  C13 #13    H132   5    1    5    0     108.855    108.836      0.019      0.000      0.516
 H131 C13 #13    H132   5    1    5    0     108.844    108.836      0.008      0.000      0.516
 C2   C14 #14    N15    2    4   42    1     178.407    180.000     -1.593      0.026      0.474

     TOTAL ANGLE STRAIN ENERGY =     5.2814


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N10    2    2   10    0     120.818     -0.010      0.014      0.000      0.300
 N10  C1 #1      C2    10    2    2    0     120.818     -0.010      0.005      0.000      0.300
 C2   C1 #1      O11    2    2    6    0     123.713      2.446      0.014      0.010      0.118
 O11  C1 #1      C2     6    2    2    0     123.713      2.446      0.002      0.006      0.576
 N10  C1 #1      O11   10    2    6    0     115.341     -0.580      0.005     -0.002      0.300
 O11  C1 #1      N10    6    2   10    0     115.341     -0.580      0.002     -0.001      0.300
 C1   C2 #2      C3     2    2    2    1     118.986     -2.564      0.014     -0.020      0.219
 C3   C2 #2      C1     2    2    2    1     118.986     -2.564      0.039     -0.062      0.250
 C1   C2 #2      C14    2    2    4    2     120.143     -0.910      0.014     -0.010      0.300
 C14  C2 #2      C1     4    2    2    2     120.143     -0.910      0.013     -0.009      0.300
 C3   C2 #2      C14    2    2    4    3     120.870      1.076      0.039      0.031      0.300
 C14  C2 #2      C3     4    2    2    3     120.870      1.076      0.013      0.010      0.300
 C2   C3 #3      C4     2    2    1    2     118.695      1.766      0.039      0.046      0.269
 C4   C3 #3      C2     1    2    2    2     118.695      1.766      0.033      0.032      0.222
 C2   C3 #3      C8     2    2    2    1     120.195     -1.355      0.039     -0.033      0.250
 C8   C3 #3      C2     2    2    2    1     120.195     -1.355      0.019     -0.014      0.219
 C4   C3 #3      C8     1    2    2    0     121.110     -1.031      0.033     -0.017      0.203
 C8   C3 #3      C4     2    2    1    0     121.110     -1.031      0.019     -0.010      0.207
 C3   C4 #4      C5     2    1    1    0     113.787      4.342      0.033      0.071      0.197
 C5   C4 #4      C3     1    1    2    0     113.787      4.342      0.024      0.035      0.136
 C3   C4 #4      H4     2    1    5    0     108.560     -1.732      0.033     -0.034      0.234
 H4   C4 #4      C3     5    1    2    0     108.560     -1.732      0.005     -0.002      0.088
 C3   C4 #4      H41    2    1    5    0     110.598      0.306      0.033      0.006      0.234
 H41  C4 #4      C3     5    1    2    0     110.598      0.306      0.004      0.000      0.088
 C5   C4 #4      H4     1    1    5    0     108.955     -1.594      0.024     -0.022      0.227
 H4   C4 #4      C5     5    1    1    0     108.955     -1.594      0.005     -0.001      0.070
 C5   C4 #4      H41    1    1    5    0     107.409     -3.140      0.024     -0.043      0.227
 H41  C4 #4      C5     5    1    1    0     107.409     -3.140      0.004     -0.002      0.070
 H4   C4 #4      H41    5    1    5    0     107.331     -1.505      0.005     -0.002      0.115
 H41  C4 #4      H4     5    1    5    0     107.331     -1.505      0.004     -0.002      0.115
 C4   C5 #5      C6     1    1    1    0     111.221      1.613      0.024      0.020      0.206
 C6   C5 #5      C4     1    1    1    0     111.221      1.613      0.014      0.012      0.206
 C4   C5 #5      H5     1    1    5    0     109.584     -0.965      0.024     -0.013      0.227
 H5   C5 #5      C4     5    1    1    0     109.584     -0.965      0.003      0.000      0.070
 C4   C5 #5      H51    1    1    5    0     109.562     -0.987      0.024     -0.013      0.227
 H51  C5 #5      C4     5    1    1    0     109.562     -0.987      0.005     -0.001      0.070
 C6   C5 #5      H5     1    1    5    0     110.109     -0.440      0.014     -0.004      0.227
 H5   C5 #5      C6     5    1    1    0     110.109     -0.440      0.003      0.000      0.070
 C6   C5 #5      H51    1    1    5    0     109.417     -1.132      0.014     -0.009      0.227
 H51  C5 #5      C6     5    1    1    0     109.417     -1.132      0.005     -0.001      0.070
 H5   C5 #5      H51    5    1    5    0     106.845     -1.991      0.003     -0.002      0.115
 H51  C5 #5      H5     5    1    5    0     106.845     -1.991      0.005     -0.003      0.115
 C5   C6 #6      C7     1    1    1    0     110.870      1.262      0.014      0.009      0.206
 C7   C6 #6      C5     1    1    1    0     110.870      1.262      0.021      0.014      0.206
 C5   C6 #6      H6     1    1    5    0     110.159     -0.390      0.014     -0.003      0.227
 H6   C6 #6      C5     5    1    1    0     110.159     -0.390      0.003      0.000      0.070
 C5   C6 #6      H61    1    1    5    0     109.463     -1.086      0.014     -0.009      0.227
 H61  C6 #6      C5     5    1    1    0     109.463     -1.086      0.005     -0.001      0.070
 C7   C6 #6      H6     1    1    5    0     109.671     -0.878      0.021     -0.010      0.227
 H6   C6 #6      C7     5    1    1    0     109.671     -0.878      0.003      0.000      0.070
 C7   C6 #6      H61    1    1    5    0     109.687     -0.862      0.021     -0.010      0.227
 H61  C6 #6      C7     5    1    1    0     109.687     -0.862      0.005     -0.001      0.070
 H6   C6 #6      H61    5    1    5    0     106.906     -1.930      0.003     -0.002      0.115
 H61  C6 #6      H6     5    1    5    0     106.906     -1.930      0.005     -0.003      0.115
 C6   C7 #7      C8     1    1    2    0     112.936      3.491      0.021      0.025      0.136
 C8   C7 #7      C6     2    1    1    0     112.936      3.491      0.022      0.037      0.197
 C6   C7 #7      H7     1    1    5    0     109.331     -1.218      0.021     -0.014      0.227
 H7   C7 #7      C6     5    1    1    0     109.331     -1.218      0.004     -0.001      0.070
 C6   C7 #7      H71    1    1    5    0     108.225     -2.324      0.021     -0.028      0.227
 H71  C7 #7      C6     5    1    1    0     108.225     -2.324      0.003     -0.001      0.070
 C8   C7 #7      H7     2    1    5    0     108.512     -1.780      0.022     -0.023      0.234
 H7   C7 #7      C8     5    1    2    0     108.512     -1.780      0.004     -0.002      0.088
 C8   C7 #7      H71    2    1    5    0     110.505      0.213      0.022      0.003      0.234
 H71  C7 #7      C8     5    1    2    0     110.505      0.213      0.003      0.000      0.088
 H7   C7 #7      H71    5    1    5    0     107.168     -1.668      0.004     -0.002      0.115
 H71  C7 #7      H7     5    1    5    0     107.168     -1.668      0.003     -0.002      0.115
 C3   C8 #8      C7     2    2    1    0     124.076      1.935      0.019      0.019      0.207
 C7   C8 #8      C3     1    2    2    0     124.076      1.935      0.022      0.021      0.203
 C3   C8 #8      C9     2    2    3    2     119.663      8.366      0.019      0.062      0.155
 C9   C8 #8      C3     3    2    2    2     119.663      8.366      0.028      0.067      0.112
 C7   C8 #8      C9     1    2    3    2     116.256      0.152      0.022      0.002      0.244
 C9   C8 #8      C7     3    2    1    2     116.256      0.152      0.028      0.003      0.292
 C8   C9 #9      N10    2    3   10    1     115.815      4.094      0.028      0.087      0.298
 N10  C9 #9      C8    10    3    2    1     115.815      4.094      0.000     -0.003      0.600
 C8   C9 #9      O16    2    3    7    1     122.261     -0.362      0.028     -0.005      0.214
 O16  C9 #9      C8     7    3    2    1     122.261     -0.362      0.003     -0.002      0.794
 N10  C9 #9      O16   10    3    7    0     121.923     -5.229      0.000      0.002      0.353
 O16  C9 #9      N10    7    3   10    0     121.923     -5.229      0.003     -0.032      0.771
 C1   N10 #10    C9     2   10    3    0     124.469      3.766      0.005      0.013      0.300
 C9   N10 #10    C1     3   10    2    0     124.469      3.766      0.000     -0.001      0.300
 C1   N10 #10    H10    2   10   28    0     119.121      0.568      0.005      0.002      0.300
 H10  N10 #10    C1    28   10    2    0     119.121      0.568     -0.004     -0.001      0.100
 C9   N10 #10    H10    3   10   28    0     116.354     -3.923      0.000      0.001      0.137
 H10  N10 #10    C9    28   10    3    0     116.354     -3.923     -0.004      0.002      0.066
 C1   O11 #11    C12    2    6    1    0     111.492      7.878      0.002      0.012      0.375
 C12  O11 #11    C1     1    6    2    0     111.492      7.878      0.015      0.045      0.157
 O11  C12 #12    C13    6    1    1    0     108.056     -0.077      0.015     -0.001      0.417
 C13  C12 #12    O11    1    1    6    0     108.056     -0.077      0.009      0.000      0.173
 O11  C12 #12    H12    6    1    5    0     110.326      1.749      0.015      0.028      0.436
 H12  C12 #12    O11    5    1    6    0     110.326      1.749      0.004      0.000      0.013
 O11  C12 #12    H121   6    1    5    0     110.189      1.612      0.015      0.026      0.436
 H121 C12 #12    O11    5    1    6    0     110.189      1.612      0.003      0.000      0.013
 C13  C12 #12    H12    1    1    5    0     109.490     -1.059      0.009     -0.005      0.227
 H12  C12 #12    C13    5    1    1    0     109.490     -1.059      0.004     -0.001      0.070
 C13  C12 #12    H121   1    1    5    0     109.519     -1.030      0.009     -0.005      0.227
 H121 C12 #12    C13    5    1    1    0     109.519     -1.030      0.003     -0.001      0.070
 H12  C12 #12    H121   5    1    5    0     109.241      0.405      0.004      0.000      0.115
 H121 C12 #12    H12    5    1    5    0     109.241      0.405      0.003      0.000      0.115
 C12  C13 #13    H13    1    1    5    0     110.610      0.061      0.009      0.000      0.227
 H13  C13 #13    C12    5    1    1    0     110.610      0.061      0.002      0.000      0.070
 C12  C13 #13    H131   1    1    5    0     110.588      0.039      0.009      0.000      0.227
 H131 C13 #13    C12    5    1    1    0     110.588      0.039      0.002      0.000      0.070
 C12  C13 #13    H132   1    1    5    0     110.894      0.345      0.009      0.002      0.227
 H132 C13 #13    C12    5    1    1    0     110.894      0.345      0.001      0.000      0.070
 H13  C13 #13    H131   5    1    5    0     106.942     -1.894      0.002     -0.001      0.115
 H131 C13 #13    H13    5    1    5    0     106.942     -1.894      0.002     -0.001      0.115
 H13  C13 #13    H132   5    1    5    0     108.855      0.019      0.002      0.000      0.115
 H132 C13 #13    H13    5    1    5    0     108.855      0.019      0.001      0.000      0.115
 H131 C13 #13    H132   5    1    5    0     108.844      0.008      0.002      0.000      0.115
 H132 C13 #13    H131   5    1    5    0     108.844      0.008      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2614


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N10  O11 #11        2  2 10  6        -3.582       0.006      0.020
 C2   C1   O11  N10 #10        2  2  6 10         3.698       0.006      0.020
 N10  C1   O11  C2 #2         10  2  6  2        -3.404       0.005      0.020
 C1   C2   C3   C14 #14        2  2  2  4         0.000       0.000      0.020
 C1   C2   C14  C3 #3          2  2  4  2         0.000       0.000      0.020
 C3   C2   C14  C1 #1          2  2  4  2         0.000       0.000      0.020
 C2   C3   C4   C8 #8          2  2  1  2         0.000       0.000      0.027
 C2   C3   C8   C4 #4          2  2  2  1         0.000       0.000      0.027
 C4   C3   C8   C2 #2          1  2  2  2         0.000       0.000      0.027
 C3   C8   C7   C9 #9          2  2  1  3        -0.810       0.000      0.026
 C3   C8   C9   C7 #7          2  2  3  1         0.772       0.000      0.026
 C7   C8   C9   C3 #3          1  2  3  2        -0.748       0.000      0.026
 C8   C9   N10  O16 #16        2  3 10  7        -0.228       0.000      0.116
 C8   C9   O16  N10 #10        2  3  7 10         0.243       0.000      0.116
 N10  C9   O16  C8 #8         10  3  7  2        -0.242       0.000      0.116
 C1   N10  C9   H10 #25        2 10  3 28        -2.480      -0.003     -0.020
 C1   N10  H10  C9 #9          2 10 28  3         2.340      -0.002     -0.020
 C9   N10  H10  C1 #1          3 10 28  2        -2.282      -0.002     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0108


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        2   2   2   1     1     177.277     0.003  -0.418   2.089  -0.310
 C1   C2 #2      C3 #3      C8        2   2   2   2     1      -2.672     0.970   0.094   1.621   0.877
 C1   N10 #10    C9 #9      C8        2  10   3   2     2      -0.426     0.000   0.000   6.000   0.000
 C1   N10 #10    C9 #9      O16       2  10   3   7     0     179.843     0.000   0.000   6.000   0.000
 C1   O11 #11    C12 #12    C13       2   6   1   1     0    -175.439     0.003   0.000   0.000   0.200
 C1   O11 #11    C12 #12    H12       2   6   1   5     0     -55.771     0.004   0.000   0.000   0.306
 C1   O11 #11    C12 #12    H121      2   6   1   5     0      64.937     0.005   0.000   0.000   0.306
 C2   C1 #1      N10 #10    C9        2   2  10   3     0      -1.099     0.002   0.000   6.000   0.000
 C2   C1 #1      N10 #10    H10       2   2  10  28     0     176.061     0.028   0.000   6.000   0.000
 C2   C1 #1      O11 #11    C12       2   2   6   1     0     103.348     2.124  -1.953   3.953  -1.055
 C2   C3 #3      C4 #4      C5        2   2   1   1     2    -166.932     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      H4        2   2   1   5     2      71.571     0.005   0.000   0.000   0.055
 C2   C3 #3      C4 #4      H41       2   2   1   5     2     -45.938     0.007   0.000   0.000   0.055
 C2   C3 #3      C8 #8      C7        2   2   2   1     0    -177.890     0.016   0.000  12.000   0.000
 C2   C3 #3      C8 #8      C9        2   2   2   3     0       1.178     0.005   0.000  12.000   0.000
 C3   C2 #2      C1 #1      N10       2   2   2  10     0       2.602     0.025   0.000  12.000   0.000
 C3   C2 #2      C1 #1      O11       2   2   2   6     0     178.294     0.011   0.000  12.000   0.000
 C3   C4 #4      C5 #5      C6        2   1   1   1     0     -43.423     0.056  -0.295   0.438   0.584
 C3   C4 #4      C5 #5      H5        2   1   1   5     0    -165.402    -0.001   0.321  -0.411   0.144
 C3   C4 #4      C5 #5      H51       2   1   1   5     0      77.672    -0.169   0.321  -0.411   0.144
 C3   C8 #8      C7 #7      C6        2   2   1   1     0      13.693    -1.024  -0.494   0.274  -0.630
 C3   C8 #8      C7 #7      H7        2   2   1   5     0    -107.689    -0.679   0.501  -0.410  -0.535
 C3   C8 #8      C7 #7      H71       2   2   1   5     0     135.081    -0.587   0.501  -0.410  -0.535
 C3   C8 #8      C9 #9      N10       2   2   3  10     1       0.318     0.475   0.095   1.583   0.380
 C3   C8 #8      C9 #9      O16       2   2   3   7     1    -179.952     0.000   0.362   1.978   0.000
 C4   C3 #3      C2 #2      C14       1   2   2   4     1      -2.665     0.004   0.000   1.800   0.000
 C4   C3 #3      C8 #8      C7        1   2   2   1     0       2.162    -0.386  -0.403  12.000   0.000
 C4   C3 #3      C8 #8      C9        1   2   2   3     0    -178.769     0.006   0.000  12.000   0.000
 C4   C5 #5      C6 #6      C7        1   1   1   1     0      59.304     0.581   0.103   0.681   0.332
 C4   C5 #5      C6 #6      H6        1   1   1   5     0    -179.113     0.000   0.639  -0.630   0.264
 C4   C5 #5      C6 #6      H61       1   1   1   5     0     -61.836    -0.019   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      C8        1   1   2   2     0      13.016    -1.033  -0.494   0.274  -0.630
 C5   C6 #6      C7 #7      C8        1   1   1   2     0     -43.831     0.055  -0.295   0.438   0.584
 C5   C6 #6      C7 #7      H7        1   1   1   5     0      77.087    -0.158   0.639  -0.630   0.264
 C5   C6 #6      C7 #7      H71       1   1   1   5     0    -166.500     0.006   0.639  -0.630   0.264
 C6   C5 #5      C4 #4      H4        1   1   1   5     0      77.854    -0.162   0.639  -0.630   0.264
 C6   C5 #5      C4 #4      H41       1   1   1   5     0    -166.184     0.006   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      C9        1   1   2   3     2    -165.404     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      H5        1   1   1   5     0    -179.022     0.000   0.639  -0.630   0.264
 C7   C6 #6      C5 #5      H51       1   1   1   5     0     -61.875    -0.019   0.639  -0.630   0.264
 C7   C8 #8      C9 #9      N10       1   2   3  10     1     179.457     0.000  -0.084   2.214  -0.610
 C7   C8 #8      C9 #9      O16       1   2   3   7     1      -0.813    -0.718  -0.401   2.028  -0.318
 C8   C3 #3      C2 #2      C14       2   2   2   4     1     177.387     0.004   0.000   1.800   0.000
 C8   C3 #3      C4 #4      H4        2   2   1   5     0    -108.481    -0.686   0.501  -0.410  -0.535
 C8   C3 #3      C4 #4      H41       2   2   1   5     0     134.011    -0.602   0.501  -0.410  -0.535
 C8   C7 #7      C6 #6      H6        2   1   1   5     0    -165.699    -0.001   0.321  -0.411   0.144
 C8   C7 #7      C6 #6      H61       2   1   1   5     0      77.177    -0.167   0.321  -0.411   0.144
 C8   C9 #9      N10 #10    H10       2   3  10  28     2    -177.658     0.012  -0.287   7.142   0.120
 C9   C8 #8      C7 #7      H7        3   2   1   5     2      73.213    -0.012   0.000   0.000  -0.108
 C9   C8 #8      C7 #7      H71       3   2   1   5     2     -44.017    -0.018   0.000   0.000  -0.108
 C9   N10 #10    C1 #1      O11       3  10   2   6     0    -177.136     0.015   0.000   6.000   0.000
 N10  C1 #1      C2 #2      C14      10   2   2   4     0    -177.456     0.024   0.000  12.000   0.000
 N10  C1 #1      O11 #11    C12      10   2   6   1     0     -80.745     3.020   0.000   3.100   0.000
 O11  C1 #1      C2 #2      C14       6   2   2   4     0      -1.764     0.011   0.000  12.000   0.000
 O11  C1 #1      N10 #10    H10       6   2  10  28     0       0.025     0.000   0.000   6.000   0.000
 O11  C12 #12    C13 #13    H13       6   1   1   5     0     -59.088     0.294  -0.654   1.072   0.279
 O11  C12 #12    C13 #13    H131      6   1   1   5     0      59.195     0.297  -0.654   1.072   0.279
 O11  C12 #12    C13 #13    H132      6   1   1   5     0    -179.961     0.000  -0.654   1.072   0.279
 O16  C9 #9      N10 #10    H10       7   3  10  28     0       2.611     0.993   1.435   4.975  -0.454
 H4   C4 #4      C5 #5      H5        5   1   1   5     0     -44.125    -0.377   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H51       5   1   1   5     0    -161.052    -0.067   0.284  -1.386   0.314
 H41  C4 #4      C5 #5      H5        5   1   1   5     0      71.837    -1.036   0.284  -1.386   0.314
 H41  C4 #4      C5 #5      H51       5   1   1   5     0     -45.089    -0.407   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H6        5   1   1   5     0     -57.439    -0.765   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H61       5   1   1   5     0      59.838    -0.823   0.284  -1.386   0.314
 H51  C5 #5      C6 #6      H6        5   1   1   5     0      59.708    -0.820   0.284  -1.386   0.314
 H51  C5 #5      C6 #6      H61       5   1   1   5     0     176.985    -0.002   0.284  -1.386   0.314
 H6   C6 #6      C7 #7      H7        5   1   1   5     0     -44.782    -0.398   0.284  -1.386   0.314
 H6   C6 #6      C7 #7      H71       5   1   1   5     0      71.632    -1.033   0.284  -1.386   0.314
 H61  C6 #6      C7 #7      H7        5   1   1   5     0    -161.905    -0.061   0.284  -1.386   0.314
 H61  C6 #6      C7 #7      H71       5   1   1   5     0     -45.492    -0.420   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H13       5   1   1   5     0    -179.283     0.000   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H131      5   1   1   5     0     -61.000    -0.849   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H132      5   1   1   5     0      59.844    -0.823   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H13       5   1   1   5     0      60.958    -0.848   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H131      5   1   1   5     0     179.241     0.000   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H132      5   1   1   5     0     -59.915    -0.825   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -6.9284


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.773    25.060    55.428   -30.367   -32.235     2.402

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.795   -0.049    0.163   -0.212    1.662  4.075  0.067 
 C5 #5      C2 #2       3.898   -0.061    0.117   -0.178    0.000  4.075  0.067 
 C6 #6      C2 #2       4.345   -0.058    0.029   -0.087    0.000  4.075  0.067 
 C6 #6      C3 #3       2.887    2.061    3.294   -1.233    0.000  4.075  0.067 
 C7 #7      C1 #1       4.303   -0.060    0.033   -0.093    1.958  4.075  0.067 
 C7 #7      C2 #2       3.864   -0.058    0.130   -0.188    0.572  4.075  0.067 
 C7 #7      C4 #4       2.978    0.945    1.773   -0.828    1.571  3.938  0.068 
 C8 #8      C1 #1       2.802    3.859    5.680   -1.821   -2.007  4.193  0.068 
 C8 #8      C5 #5       2.856    2.317    3.637   -1.319    0.000  4.075  0.067 
 C9 #9      C2 #2       2.832    2.698    4.145   -1.448    3.458  4.095  0.067 
 C9 #9      C4 #4       3.875   -0.067    0.090   -0.157    5.399  3.961  0.068 
 C9 #9      C5 #5       4.343   -0.054    0.020   -0.074    0.000  3.961  0.068 
 C9 #9      C6 #6       3.881   -0.067    0.088   -0.155    0.000  3.961  0.068 
 N10 #10    C3 #3       2.762    3.198    4.815   -1.616    6.598  4.055  0.068 
 N10 #10    C4 #4       4.276   -0.056    0.022   -0.078   -5.718  3.914  0.070 
 N10 #10    C7 #7       3.777   -0.066    0.110   -0.176   -4.848  3.914  0.070 
 O11 #11    C3 #3       3.723   -0.054    0.127   -0.180    3.254  3.936  0.063 
 O11 #11    C8 #8       4.173   -0.056    0.029   -0.085    3.472  3.936  0.063 
 O11 #11    C9 #9       3.615   -0.060    0.126   -0.186  -14.923  3.799  0.067 
 C12 #12    C2 #2       3.276    0.364    0.913   -0.549    1.363  4.075  0.067 
 C12 #12    C3 #3       4.515   -0.050    0.017   -0.068   -2.815  4.075  0.067 
 C12 #12    C9 #9       4.256   -0.058    0.027   -0.085   13.291  3.961  0.068 
 C12 #12    N10 #10     2.991    0.845    1.644   -0.799  -12.361  3.914  0.070 
 C13 #13    C1 #1       3.631   -0.003    0.279   -0.282    0.000  4.075  0.067 
 C13 #13    C2 #2       4.527   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C13 #13    N10 #10     4.339   -0.053    0.018   -0.071    0.000  3.914  0.070 
 C14 #14    C4 #4       2.931    1.634    2.720   -1.086    5.681  4.053  0.067 
 C14 #14    C5 #5       4.439   -0.053    0.020   -0.074    0.000  4.053  0.067 
 C14 #14    C8 #8       3.746   -0.014    0.261   -0.274   -3.997  4.174  0.068 
 C14 #14    C9 #9       4.259   -0.063    0.038   -0.100   23.347  4.073  0.067 
 C14 #14    N10 #10     3.666   -0.030    0.225   -0.254  -17.777  4.032  0.068 
 C14 #14    O11 #11     2.829    1.545    2.575   -1.030  -15.185  3.909  0.064 
 C14 #14    C12 #12     3.606   -0.001    0.285   -0.286   12.515  4.053  0.067 
 C14 #14    C13 #13     4.531   -0.049    0.016   -0.064    0.000  4.053  0.067 
 N15 #15    C1 #1       3.476    0.080    0.450   -0.370   -7.307  4.055  0.068 
 N15 #15    C3 #3       3.563    0.022    0.337   -0.316    5.308  4.055  0.068 
 N15 #15    C4 #4       3.617   -0.046    0.188   -0.234   -6.972  3.914  0.070 
 N15 #15    O11 #11     3.600   -0.067    0.116   -0.183   18.077  3.742  0.071 
 N15 #15    C12 #12     4.240   -0.058    0.025   -0.083  -12.074  3.914  0.070 
 O16 #16    C1 #1       3.532   -0.018    0.220   -0.238   -7.359  3.916  0.061 
 O16 #16    C2 #2       4.056   -0.058    0.039   -0.097   -2.996  3.916  0.061 
 O16 #16    C3 #3       3.583   -0.032    0.185   -0.217    5.400  3.916  0.061 
 O16 #16    C6 #6       4.324   -0.042    0.010   -0.052    0.000  3.747  0.067 
 O16 #16    C7 #7       2.833    0.931    1.746   -0.814   -6.806  3.747  0.067 
 H4 #17     C2 #2       2.915    0.274    0.544   -0.271    0.000  3.793  0.025 
 H4 #17     C6 #6       2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H4 #17     C7 #7       3.571   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H4 #17     C8 #8       3.123    0.084    0.258   -0.174    0.000  3.793  0.025 
 H4 #17     C14 #14     3.012    0.147    0.360   -0.213    0.000  3.763  0.025 
 H4 #17     N15 #15     3.526   -0.030    0.034   -0.064    0.000  3.563  0.030 
 H41 #18    C1 #1       4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H41 #18    C2 #2       2.769    0.538    0.915   -0.376    0.000  3.793  0.025 
 H41 #18    C6 #6       3.436   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H41 #18    C7 #7       3.868   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H41 #18    C8 #8       3.287    0.019    0.144   -0.125    0.000  3.793  0.025 
 H41 #18    C14 #14     2.727    0.598    1.000   -0.402    0.000  3.763  0.025 
 H41 #18    N15 #15     3.177   -0.002    0.124   -0.126    0.000  3.563  0.030 
 H5 #19     C3 #3       3.473   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H5 #19     C7 #7       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H5 #19     C8 #8       3.899   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H5 #19     H4 #17      2.386    0.119    0.298   -0.179    0.000  2.970  0.022 
 H5 #19     H41 #18     2.539    0.028    0.147   -0.120    0.000  2.970  0.022 
 H51 #20    C3 #3       2.946    0.234    0.487   -0.253    0.000  3.793  0.025 
 H51 #20    C7 #7       2.763    0.318    0.630   -0.312    0.000  3.599  0.028 
 H51 #20    C8 #8       3.134    0.079    0.249   -0.170    0.000  3.793  0.025 
 H51 #20    H4 #17      3.044   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H51 #20    H41 #18     2.366    0.138    0.326   -0.189    0.000  2.970  0.022 
 H6 #21     C3 #3       3.931   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H6 #21     C4 #4       3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H6 #21     C8 #8       3.453   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H6 #21     H5 #19      2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H6 #21     H51 #20     2.487    0.051    0.187   -0.137    0.000  2.970  0.022 
 H61 #22    C3 #3       3.157    0.067    0.229   -0.162    0.000  3.793  0.025 
 H61 #22    C4 #4       2.771    0.304    0.609   -0.305    0.000  3.599  0.028 
 H61 #22    C8 #8       2.919    0.268    0.536   -0.268    0.000  3.793  0.025 
 H61 #22    H4 #17      2.728   -0.013    0.063   -0.075    0.000  2.970  0.022 
 H61 #22    H5 #19      2.488    0.050    0.187   -0.136    0.000  2.970  0.022 
 H61 #22    H51 #20     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #23     C3 #3       3.139    0.076    0.244   -0.168    0.000  3.793  0.025 
 H7 #23     C4 #4       3.562   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H7 #23     C5 #5       2.892    0.154    0.387   -0.232    0.000  3.599  0.028 
 H7 #23     C9 #9       2.898    0.172    0.410   -0.238    0.000  3.633  0.027 
 H7 #23     O16 #16     2.971   -0.013    0.124   -0.138    0.000  3.280  0.036 
 H7 #23     H51 #20     2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H7 #23     H6 #21      2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H7 #23     H61 #22     3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H71 #24    C3 #3       3.307    0.014    0.134   -0.120    0.000  3.793  0.025 
 H71 #24    C4 #4       3.876   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H71 #24    C5 #5       3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H71 #24    C9 #9       2.716    0.447    0.809   -0.361    0.000  3.633  0.027 
 H71 #24    O16 #16     2.626    0.213    0.519   -0.307    0.000  3.280  0.036 
 H71 #24    H6 #21      2.548    0.025    0.142   -0.117    0.000  2.970  0.022 
 H71 #24    H61 #22     2.381    0.124    0.305   -0.181    0.000  2.970  0.022 
 H10 #25    C2 #2       3.264   -0.029    0.053   -0.082    1.807  3.403  0.031 
 H10 #25    C8 #8       3.342   -0.031    0.039   -0.070   -3.363  3.403  0.031 
 H10 #25    O11 #11     2.473   -0.019    0.018   -0.037  -13.027  2.469  0.019 
 H10 #25    C12 #12     2.954   -0.010    0.120   -0.130   11.453  3.276  0.033 
 H10 #25    O16 #16     2.469   -0.019    0.017   -0.035  -20.849  2.443  0.019 
 H12 #26    C1 #1       2.566    1.241    1.852   -0.611    0.000  3.793  0.025 
 H12 #26    C2 #2       3.126    0.083    0.256   -0.173    0.000  3.793  0.025 
 H12 #26    N10 #10     3.395   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H12 #26    C14 #14     3.271    0.016    0.141   -0.125    0.000  3.763  0.025 
 H12 #26    N15 #15     3.811   -0.026    0.012   -0.038    0.000  3.563  0.030 
 H121 #27   C1 #1       2.634    0.948    1.465   -0.518    0.000  3.793  0.025 
 H121 #27   C2 #2       3.766   -0.025    0.027   -0.052    0.000  3.793  0.025 
 H121 #27   N10 #10     2.776    0.270    0.570   -0.300    0.000  3.563  0.030 
 H121 #27   H10 #25     2.481    0.000    0.092   -0.091    0.000  2.792  0.021 
 H13 #28    C1 #1       3.950   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H13 #28    O11 #11     2.641    0.236    0.550   -0.314    0.000  3.325  0.035 
 H13 #28    H12 #26     3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #28    H121 #27    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H131 #29   C1 #1       3.905   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H131 #29   O11 #11     2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H131 #29   H12 #26     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H131 #29   H121 #27    3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H132 #30   O11 #11     3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H132 #30   H12 #26     2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H132 #30   H121 #27    2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUGGOA
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL2 #1       12    CL4 #2       12    CL5 #3       12    CL61 #4      12
 CL62 #5      12    O11 #6        7    O12 #7        6    O61 #8       32
 O62 #9       32    N6 #10       45    C1 #11        3    C2 #12        1
 C3 #13        2    C4 #14        2    C5 #15        1    C6 #16        1
 C7 #17        1    H1 #18       24    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL2 #1      CL     CL4 #2      CL     CL5 #3      CL     CL61 #4     CL  
 CL62 #5     CL     O11 #6      O=CO   O12 #7      OC=O   O61 #8      O2N 
 O62 #9      O2N    N6 #10      NO2    C1 #11      COO    C2 #12      CR  
 C3 #13      C=C    C4 #14      C=C    C5 #15      CR     C6 #16      CR  
 C7 #17      CR     H1 #18      HOCO   H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL2 #1    -0.290    CL4 #2    -0.140    CL5 #3    -0.290    CL61 #4   -0.290
 CL62 #5   -0.290    O11 #6    -0.570    O12 #7    -0.650    O61 #8    -0.520
 O62 #9    -0.520    N6 #10     0.800    C1 #11     0.659    C2 #12     0.489
 C3 #13    -0.288    C4 #14     0.002    C5 #15     0.428    C6 #16     0.820
 C7 #17     0.000    H1 #18     0.500    H2 #19     0.150    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL2 #1     0.000    CL4 #2     0.000    CL5 #3     0.000    CL61 #4    0.000
 CL62 #5    0.000    O11 #6     0.000    O12 #7     0.000    O61 #8     0.000
 O62 #9     0.000    N6 #10     0.000    C1 #11     0.000    C2 #12     0.000
 C3 #13     0.000    C4 #14     0.000    C5 #15     0.000    C6 #16     0.000
 C7 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     90.33658
 
 Bond Stretching          5.08516
 Angle Bending           11.56321
 Out-of-Plane Bending     0.08917
 Stretch-Bend             1.87157
 Bond Torsion
     Rotatable Bonds      1.43245
     Ring Bonds           0.00000
     Total Torsion        1.43245
 Nonbonded
     vdW Repulsion       64.06123
     vdW Attraction     -41.50957
     Net vdW             22.55166
 Electrostatic           47.74336
 
     RMS gradient =  3.06E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL2 #1     C2 #12        12    1     0      1.797    1.773    0.024     0.115     2.974
 CL4 #2     C4 #14        12    2     0      1.749    1.720    0.029     0.199     3.390
 CL5 #3     C5 #15        12    1     0      1.821    1.773    0.048     0.442     2.974
 CL61 #4    C6 #16        12    1     0      1.800    1.773    0.027     0.145     2.974
 CL62 #5    C6 #16        12    1     0      1.800    1.773    0.027     0.143     2.974
 O11 #6     C1 #11         7    3     0      1.224    1.222    0.002     0.003    12.950
 O12 #7     C1 #11         6    3     0      1.349    1.355   -0.006     0.013     5.801
 O12 #7     H1 #18         6   24     0      0.982    0.981    0.001     0.000     7.403
 O61 #8     N6 #10        32   45     0      1.241    1.233    0.008     0.046     9.420
 O62 #9     N6 #10        32   45     0      1.244    1.233    0.011     0.076     9.420
 N6 #10     C6 #16        45    1     0      1.540    1.480    0.060     0.882     3.844
 C1 #11     C2 #12         3    1     0      1.541    1.492    0.049     0.652     4.190
 C2 #12     C3 #13         1    2     0      1.525    1.482    0.043     0.547     4.539
 C2 #12     C7 #17         1    1     0      1.536    1.508    0.028     0.226     4.258
 C3 #13     C4 #14         2    2     0      1.352    1.333    0.019     0.248     9.505
 C3 #13     H2 #19         2    5     0      1.093    1.083    0.010     0.033     5.170
 C4 #14     C5 #15         2    1     0      1.529    1.482    0.047     0.666     4.539
 C5 #15     C6 #16         1    1     0      1.556    1.508    0.048     0.634     4.258
 C5 #15     H3 #20         1    5     0      1.090    1.093   -0.003     0.003     4.766
 C7 #17     H4 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #17     H5 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #17     H6 #23         1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     5.0852


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O12 #7     H1     3    6   24    0     105.098    111.948     -6.850      0.628      0.583
 O61  N6 #10     O62   32   45   32    0     123.204    128.036     -4.832      0.776      1.467
 O61  N6 #10     C6    32   45    1    0     118.381    118.182      0.199      0.001      1.260
 O62  N6 #10     C6    32   45    1    0     118.402    118.182      0.220      0.001      1.260
 O11  C1 #11     O12    7    3    6    0     119.113    124.425     -5.312      0.741      1.155
 O11  C1 #11     C2     7    3    1    0     126.146    124.410      1.736      0.061      0.938
 O12  C1 #11     C2     6    3    1    0     114.661    109.716      4.945      0.540      1.043
 CL2  C2 #12     C1    12    1    3    0     107.128    106.064      1.064      0.028      1.136
 CL2  C2 #12     C3    12    1    2    0     109.430    109.410      0.020      0.000      1.070
 CL2  C2 #12     C7    12    1    1    0     107.673    108.679     -1.006      0.024      1.056
 C1   C2 #12     C3     3    1    2    0     112.060    104.829      7.231      0.726      0.667
 C1   C2 #12     C7     3    1    1    0     110.819    107.517      3.302      0.181      0.777
 C3   C2 #12     C7     2    1    1    0     109.600    109.445      0.155      0.000      0.736
 C2   C3 #13     C4     1    2    2    0     131.392    122.141      9.251      1.179      0.672
 C2   C3 #13     H2     1    2    5    0     112.704    120.108     -7.404      0.564      0.446
 C4   C3 #13     H2     2    2    5    0     115.886    121.004     -5.118      0.318      0.535
 CL4  C4 #14     C3    12    2    2    0     115.810    120.132     -4.322      0.393      0.931
 CL4  C4 #14     C5    12    2    1    0     115.698    115.343      0.355      0.003      0.983
 C3   C4 #14     C5     2    2    1    0     128.488    122.141      6.347      0.567      0.672
 CL5  C5 #15     C4    12    1    2    0     107.116    109.410     -2.294      0.125      1.070
 CL5  C5 #15     C6    12    1    1    0     112.761    108.679      4.082      0.375      1.056
 CL5  C5 #15     H3    12    1    5    0     102.846    108.162     -5.316      0.448      0.698
 C4   C5 #15     C6     2    1    1    0     117.357    109.445      7.912      0.954      0.736
 C4   C5 #15     H3     2    1    5    0     106.906    110.292     -3.386      0.163      0.632
 C6   C5 #15     H3     1    1    5    0     108.736    110.549     -1.813      0.046      0.636
 CL61 C6 #16     CL62  12    1   12    0     108.888    110.422     -1.534      0.057      1.096
 CL61 C6 #16     N6    12    1   45    0     103.785    101.430      2.355      0.162      1.353
 CL61 C6 #16     C5    12    1    1    0     112.995    108.679      4.316      0.418      1.056
 CL62 C6 #16     N6    12    1   45    0     105.272    101.430      3.842      0.426      1.353
 CL62 C6 #16     C5    12    1    1    0     114.758    108.679      6.079      0.819      1.056
 N6   C6 #16     C5    45    1    1    0     110.306    105.028      5.278      0.704      1.197
 C2   C7 #17     H4     1    1    5    0     110.943    110.549      0.394      0.002      0.636
 C2   C7 #17     H5     1    1    5    0     111.670    110.549      1.121      0.017      0.636
 C2   C7 #17     H6     1    1    5    0     112.042    110.549      1.493      0.031      0.636
 H4   C7 #17     H5     5    1    5    0     107.699    108.836     -1.137      0.015      0.516
 H4   C7 #17     H6     5    1    5    0     107.012    108.836     -1.824      0.038      0.516
 H5   C7 #17     H6     5    1    5    0     107.228    108.836     -1.608      0.030      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.5632


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O12 #7     H1     3    6   24    0     105.098     -6.850     -0.006      0.021      0.215
 H1   O12 #7     C1    24    6    3    0     105.098     -6.850      0.001     -0.001      0.064
 O61  N6 #10     O62   32   45   32    0     123.204     -4.832      0.008     -0.030      0.300
 O62  N6 #10     O61   32   45   32    0     123.204     -4.832      0.011     -0.039      0.300
 O61  N6 #10     C6    32   45    1    0     118.381      0.199      0.008      0.001      0.300
 C6   N6 #10     O61    1   45   32    0     118.381      0.199      0.060      0.009      0.300
 O62  N6 #10     C6    32   45    1    0     118.402      0.220      0.011      0.002      0.300
 C6   N6 #10     O62    1   45   32    0     118.402      0.220      0.060      0.010      0.300
 O11  C1 #11     O12    7    3    6    0     119.113     -5.312      0.002     -0.013      0.578
 O12  C1 #11     O11    6    3    7    0     119.113     -5.312     -0.006      0.037      0.494
 O11  C1 #11     C2     7    3    1    0     126.146      1.736      0.002      0.006      0.856
 C2   C1 #11     O11    1    3    7    0     126.146      1.736      0.049      0.033      0.154
 O12  C1 #11     C2     6    3    1    0     114.661      4.945     -0.006     -0.051      0.732
 C2   C1 #11     O12    1    3    6    0     114.661      4.945      0.049      0.205      0.338
 CL2  C2 #12     C1    12    1    3    0     107.128      1.064      0.024      0.032      0.500
 C1   C2 #12     CL2    3    1   12    0     107.128      1.064      0.049      0.039      0.300
 CL2  C2 #12     C3    12    1    2    0     109.430      0.020      0.024      0.001      0.500
 C3   C2 #12     CL2    2    1   12    0     109.430      0.020      0.043      0.001      0.300
 CL2  C2 #12     C7    12    1    1    0     107.673     -1.006      0.024     -0.023      0.386
 C7   C2 #12     CL2    1    1   12    0     107.673     -1.006      0.028     -0.012      0.176
 C1   C2 #12     C3     3    1    2    0     112.060      7.231      0.049      0.019      0.022
 C3   C2 #12     C1     2    1    3    0     112.060      7.231      0.043      0.160      0.206
 C1   C2 #12     C7     3    1    1    0     110.819      3.302      0.049      0.037      0.092
 C7   C2 #12     C1     1    1    3    0     110.819      3.302      0.028      0.049      0.211
 C3   C2 #12     C7     2    1    1    0     109.600      0.155      0.043      0.003      0.197
 C7   C2 #12     C3     1    1    2    0     109.600      0.155      0.028      0.001      0.136
 C2   C3 #13     C4     1    2    2    0     131.392      9.251      0.043      0.201      0.203
 C4   C3 #13     C2     2    2    1    0     131.392      9.251      0.019      0.093      0.207
 C2   C3 #13     H2     1    2    5    0     112.704     -7.404      0.043     -0.171      0.215
 H2   C3 #13     C2     5    2    1    0     112.704     -7.404      0.010     -0.023      0.128
 C4   C3 #13     H2     2    2    5    0     115.886     -5.118      0.019     -0.052      0.207
 H2   C3 #13     C4     5    2    2    0     115.886     -5.118      0.010     -0.019      0.157
 CL4  C4 #14     C3    12    2    2    0     115.810     -4.322      0.029     -0.160      0.500
 C3   C4 #14     CL4    2    2   12    0     115.810     -4.322      0.019     -0.063      0.300
 CL4  C4 #14     C5    12    2    1    0     115.698      0.355      0.029      0.013      0.500
 C5   C4 #14     CL4    1    2   12    0     115.698      0.355      0.047      0.013      0.300
 C3   C4 #14     C5     2    2    1    0     128.488      6.347      0.019      0.064      0.207
 C5   C4 #14     C3     1    2    2    0     128.488      6.347      0.047      0.153      0.203
 CL5  C5 #15     C4    12    1    2    0     107.116     -2.294      0.048     -0.137      0.500
 C4   C5 #15     CL5    2    1   12    0     107.116     -2.294      0.047     -0.082      0.300
 CL5  C5 #15     C6    12    1    1    0     112.761      4.082      0.048      0.189      0.386
 C6   C5 #15     CL5    1    1   12    0     112.761      4.082      0.048      0.086      0.176
 CL5  C5 #15     H3    12    1    5    0     102.846     -5.316      0.048     -0.242      0.380
 H3   C5 #15     CL5    5    1   12    0     102.846     -5.316     -0.003     -0.001     -0.018
 C4   C5 #15     C6     2    1    1    0     117.357      7.912      0.047      0.185      0.197
 C6   C5 #15     C4     1    1    2    0     117.357      7.912      0.048      0.129      0.136
 C4   C5 #15     H3     2    1    5    0     106.906     -3.386      0.047     -0.094      0.234
 H3   C5 #15     C4     5    1    2    0     106.906     -3.386     -0.003      0.002      0.088
 C6   C5 #15     H3     1    1    5    0     108.736     -1.813      0.048     -0.049      0.227
 H3   C5 #15     C6     5    1    1    0     108.736     -1.813     -0.003      0.001      0.070
 CL61 C6 #16     CL62  12    1   12    0     108.888     -1.534      0.027     -0.052      0.508
 CL62 C6 #16     CL61  12    1   12    0     108.888     -1.534      0.027     -0.052      0.508
 CL61 C6 #16     N6    12    1   45    0     103.785      2.355      0.027      0.079      0.500
 N6   C6 #16     CL61  45    1   12    0     103.785      2.355      0.060      0.106      0.300
 CL61 C6 #16     C5    12    1    1    0     112.995      4.316      0.027      0.112      0.386
 C5   C6 #16     CL61   1    1   12    0     112.995      4.316      0.048      0.091      0.176
 CL62 C6 #16     N6    12    1   45    0     105.272      3.842      0.027      0.128      0.500
 N6   C6 #16     CL62  45    1   12    0     105.272      3.842      0.060      0.173      0.300
 CL62 C6 #16     C5    12    1    1    0     114.758      6.079      0.027      0.156      0.386
 C5   C6 #16     CL62   1    1   12    0     114.758      6.079      0.048      0.128      0.176
 N6   C6 #16     C5    45    1    1    0     110.306      5.278      0.060      0.238      0.300
 C5   C6 #16     N6     1    1   45    0     110.306      5.278      0.048      0.190      0.300
 C2   C7 #17     H4     1    1    5    0     110.943      0.394      0.028      0.006      0.227
 H4   C7 #17     C2     5    1    1    0     110.943      0.394      0.004      0.000      0.070
 C2   C7 #17     H5     1    1    5    0     111.670      1.121      0.028      0.018      0.227
 H5   C7 #17     C2     5    1    1    0     111.670      1.121      0.004      0.001      0.070
 C2   C7 #17     H6     1    1    5    0     112.042      1.493      0.028      0.024      0.227
 H6   C7 #17     C2     5    1    1    0     112.042      1.493      0.003      0.001      0.070
 H4   C7 #17     H5     5    1    5    0     107.699     -1.137      0.004     -0.001      0.115
 H5   C7 #17     H4     5    1    5    0     107.699     -1.137      0.004     -0.001      0.115
 H4   C7 #17     H6     5    1    5    0     107.012     -1.824      0.004     -0.002      0.115
 H6   C7 #17     H4     5    1    5    0     107.012     -1.824      0.003     -0.002      0.115
 H5   C7 #17     H6     5    1    5    0     107.228     -1.608      0.004     -0.002      0.115
 H6   C7 #17     H5     5    1    5    0     107.228     -1.608      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.8716


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O61  N6   O62  C6 #16        32 45 32  1         1.200       0.005      0.150
 O61  N6   C6   O62 #9        32 45  1 32        -1.141       0.004      0.150
 O62  N6   C6   O61 #8        32 45  1 32         1.142       0.004      0.150
 O11  C1   O12  C2 #12         7  3  6  1         2.778       0.024      0.141
 O11  C1   C2   O12 #7         7  3  1  6        -3.005       0.028      0.141
 O12  C1   C2   O11 #6         6  3  1  7         2.670       0.022      0.141
 C2   C3   C4   H2 #19         1  2  2  5        -1.505       0.001      0.013
 C2   C3   H2   C4 #14         1  2  5  2         1.224       0.000      0.013
 C4   C3   H2   C2 #12         2  2  5  1        -1.255       0.000      0.013
 CL4  C4   C3   C5 #15        12  2  2  1        -0.609       0.000      0.020
 CL4  C4   C5   C3 #13        12  2  1  2         0.609       0.000      0.020
 C3   C4   C5   CL4 #2         2  2  1 12        -0.701       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0892


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL2  C2 #12     C1 #11     O11      12   1   3   7     0      92.644     0.627   0.000   0.400   0.400
 CL2  C2 #12     C1 #11     O12      12   1   3   6     0     -84.049     0.500   0.000   0.400   0.300
 CL2  C2 #12     C3 #13     C4       12   1   2   2     0     -55.497    -0.009   0.000   0.000  -0.650
 CL2  C2 #12     C3 #13     H2       12   1   2   5     0     122.872     0.000   0.000   0.000   0.000
 CL2  C2 #12     C7 #17     H4       12   1   1   5     0     175.413     0.003   0.678  -0.602   0.398
 CL2  C2 #12     C7 #17     H5       12   1   1   5     0     -64.432     0.001   0.678  -0.602   0.398
 CL2  C2 #12     C7 #17     H6       12   1   1   5     0      55.881     0.121   0.678  -0.602   0.398
 CL4  C4 #14     C3 #13     C2       12   2   2   1     0     177.164     0.029   0.000  12.000   0.000
 CL4  C4 #14     C3 #13     H2       12   2   2   5     0      -1.164     0.005   0.000  12.000   0.000
 CL4  C4 #14     C5 #15     CL5      12   2   1  12     0     -74.599     0.000   0.000   0.000   0.000
 CL4  C4 #14     C5 #15     C6       12   2   1   1     0      53.362     0.000   0.000   0.000   0.000
 CL4  C4 #14     C5 #15     H3       12   2   1   5     0     175.723     0.000   0.000   0.000   0.000
 CL5  C5 #15     C4 #14     C3       12   1   2   2     0     104.624    -0.550   0.000   0.000  -0.650
 CL5  C5 #15     C6 #16     CL61     12   1   1  12     0     170.307     0.056   0.000   0.000   0.893
 CL5  C5 #15     C6 #16     CL62     12   1   1  12     0      44.648     0.137   0.000   0.000   0.893
 CL5  C5 #15     C6 #16     N6       12   1   1  45     0     -74.033     0.039   0.000   0.000   0.300
 CL61 C6 #16     N6 #10     O61      12   1  45  32     0     113.574     0.097   0.000   0.000   0.100
 CL61 C6 #16     N6 #10     O62      12   1  45  32     0     -65.128     0.002   0.000   0.000   0.100
 CL61 C6 #16     C5 #15     C4       12   1   1   2     0      45.107     0.043   0.000   0.000   0.300
 CL61 C6 #16     C5 #15     H3       12   1   1   5     0     -76.308    -0.081   0.678  -0.602   0.398
 CL62 C6 #16     N6 #10     O61      12   1  45  32     0    -132.063     0.090   0.000   0.000   0.100
 CL62 C6 #16     N6 #10     O62      12   1  45  32     0      49.235     0.008   0.000   0.000   0.100
 CL62 C6 #16     C5 #15     C4       12   1   1   2     0     -80.552     0.079   0.000   0.000   0.300
 CL62 C6 #16     C5 #15     H3       12   1   1   5     0     158.033     0.058   0.678  -0.602   0.398
 O11  C1 #11     O12 #7     H1        7   3   6  24     0      -1.221     1.607   1.662   6.152  -0.058
 O11  C1 #11     C2 #12     C3        7   3   1   2     0     -27.387    -0.372  -0.758   0.112   0.563
 O11  C1 #11     C2 #12     C7        7   3   1   1     0    -150.161     0.250   0.825   0.139   0.325
 O12  C1 #11     C2 #12     C3        6   3   1   2     0     155.920     0.171   0.000   0.400   0.300
 O12  C1 #11     C2 #12     C7        6   3   1   1     0      33.147    -0.123  -0.117  -0.333   0.202
 O61  N6 #10     C6 #16     C5       32  45   1   1     0      -7.736     0.096   0.000   0.000   0.100
 O62  N6 #10     C6 #16     C5       32  45   1   1     0     173.562     0.003   0.000   0.000   0.100
 N6   C6 #16     C5 #15     C4       45   1   1   2     0     160.767     0.070   0.000   0.000   0.300
 N6   C6 #16     C5 #15     H3       45   1   1   5     0      39.352     0.079   0.000   0.000   0.300
 C1   C2 #12     C3 #13     C4        3   1   2   2     0      63.182    -0.806  -0.577  -0.482  -0.427
 C1   C2 #12     C3 #13     H2        3   1   2   5     0    -118.449     0.144   0.082   0.000   0.123
 C1   C2 #12     C7 #17     H4        3   1   1   5     0      58.553    -0.153  -0.256   0.058   0.000
 C1   C2 #12     C7 #17     H5        3   1   1   5     0     178.708     0.000  -0.256   0.058   0.000
 C1   C2 #12     C7 #17     H6        3   1   1   5     0     -60.980    -0.146  -0.256   0.058   0.000
 C2   C1 #11     O12 #7     H1        1   3   6  24     0     175.723     0.020  -1.166   5.078  -0.545
 C2   C3 #13     C4 #14     C5        1   2   2   1     0      -2.057    -0.387  -0.403  12.000   0.000
 C3   C2 #12     C7 #17     H4        2   1   1   5     0     -65.636    -0.111   0.321  -0.411   0.144
 C3   C2 #12     C7 #17     H5        2   1   1   5     0      54.519    -0.016   0.321  -0.411   0.144
 C3   C2 #12     C7 #17     H6        2   1   1   5     0     174.831     0.000   0.321  -0.411   0.144
 C3   C4 #14     C5 #15     C6        2   2   1   1     0    -127.415    -0.531  -0.494   0.274  -0.630
 C3   C4 #14     C5 #15     H3        2   2   1   5     0      -5.055    -0.029   0.501  -0.410  -0.535
 C4   C3 #13     C2 #12     C7        2   2   1   1     0    -173.357    -0.017  -0.494   0.274  -0.630
 C5   C4 #14     C3 #13     H2        1   2   2   5     0     179.615     0.001   0.000  12.000   0.000
 C7   C2 #12     C3 #13     H2        1   1   2   5     0       5.012     0.427   0.075   0.000   0.358

   TOTAL TORSION STRAIN ENERGY =     1.4324


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    71.727    22.552    64.061   -41.510    47.743     1.432

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL4 #2     CL2 #1      4.899   -0.142    0.026   -0.168    2.724  4.089  0.276 
 CL5 #3     CL2 #1      3.764   -0.168    0.781   -0.948    7.323  4.089  0.276 
 CL5 #3     CL4 #2      3.468    0.458    2.070   -1.612    2.874  4.089  0.276 
 CL61 #4    CL4 #2      3.708   -0.108    0.938   -1.046    3.588  4.089  0.276 
 CL61 #4    CL5 #3      4.453   -0.224    0.091   -0.316    4.652  4.089  0.276 
 CL62 #5    CL4 #2      3.364    0.964    2.925   -1.961    3.949  4.089  0.276 
 CL62 #5    CL5 #3      3.266    1.684    4.059   -2.374    6.316  4.089  0.276 
 O11 #6     CL2 #1      3.446   -0.022    0.502   -0.524   11.776  3.845  0.128 
 O11 #6     CL61 #4     3.158    0.465    1.388   -0.922   17.111  3.845  0.128 
 O12 #7     CL2 #1      3.309    0.165    0.891   -0.726   13.978  3.866  0.132 
 O61 #8     CL5 #3      3.270    0.283    1.112   -0.830   15.084  3.888  0.135 
 O61 #8     CL61 #4     3.510   -0.042    0.482   -0.524   10.549  3.888  0.135 
 O61 #8     CL62 #5     3.678   -0.115    0.271   -0.387   10.075  3.888  0.135 
 O61 #8     O11 #6      3.751   -0.069    0.038   -0.107   25.896  3.559  0.076 
 O62 #9     CL5 #3      4.441   -0.089    0.024   -0.112   11.150  3.888  0.135 
 O62 #9     CL61 #4     3.033    1.203    2.550   -1.347   12.182  3.888  0.135 
 O62 #9     CL62 #5     2.919    2.070    3.793   -1.723   12.651  3.888  0.135 
 N6 #10     CL4 #2      4.796   -0.078    0.016   -0.094   -7.673  4.059  0.141 
 N6 #10     CL5 #3      3.373    0.396    1.335   -0.939  -16.874  4.059  0.141 
 N6 #10     O11 #6      3.924   -0.065    0.045   -0.110  -38.090  3.805  0.067 
 C1 #11     CL4 #2      4.874   -0.068    0.012   -0.079   -6.222  4.038  0.136 
 C1 #11     CL5 #3      4.893   -0.066    0.011   -0.077  -12.838  4.038  0.136 
 C1 #11     CL61 #4     4.182   -0.130    0.087   -0.217  -14.994  4.038  0.136 
 C2 #12     CL4 #2      4.139   -0.131    0.092   -0.223   -4.071  4.017  0.136 
 C2 #12     CL5 #3      4.319   -0.116    0.053   -0.169  -10.782  4.017  0.136 
 C2 #12     CL61 #4     4.710   -0.079    0.017   -0.095   -9.897  4.017  0.136 
 C3 #13     CL5 #3      3.678    0.005    0.597   -0.592    5.584  4.142  0.136 
 C3 #13     CL61 #4     3.986   -0.128    0.223   -0.351    6.877  4.142  0.136 
 C3 #13     CL62 #5     4.915   -0.074    0.014   -0.089    5.590  4.142  0.136 
 C3 #13     O11 #6      2.921    1.018    1.830   -0.812   13.771  3.916  0.061 
 C3 #13     O12 #7      3.719   -0.053    0.128   -0.182   12.380  3.936  0.063 
 C4 #14     CL2 #1      3.325    0.767    1.904   -1.137   -0.039  4.142  0.136 
 C4 #14     CL61 #4     3.191    1.469    2.948   -1.479   -0.040  4.142  0.136 
 C4 #14     CL62 #5     3.586    0.109    0.806   -0.697   -0.036  4.142  0.136 
 C4 #14     O11 #6      3.179    0.277    0.748   -0.471   -0.106  3.916  0.061 
 C4 #14     O61 #8      4.169   -0.058    0.033   -0.091   -0.074  3.955  0.064 
 C4 #14     N6 #10      3.929   -0.063    0.124   -0.187    0.090  4.115  0.069 
 C4 #14     C1 #11      3.278    0.393    0.960   -0.567    0.089  4.095  0.067 
 C5 #15     CL2 #1      3.473    0.115    0.817   -0.702  -11.706  4.017  0.136 
 C5 #15     O11 #6      3.082    0.233    0.707   -0.473  -25.876  3.747  0.067 
 C5 #15     O61 #8      2.700    2.037    3.282   -1.245  -20.164  3.795  0.069 
 C5 #15     O62 #9      3.692   -0.067    0.098   -0.165  -14.818  3.795  0.069 
 C5 #15     C1 #11      3.533   -0.005    0.281   -0.285   26.152  3.961  0.068 
 C5 #15     C2 #12      3.313    0.141    0.558   -0.417   15.513  3.938  0.068 
 C6 #16     CL4 #2      3.288    0.528    1.526   -0.998   -8.567  4.017  0.136 
 C6 #16     O11 #6      3.548   -0.057    0.133   -0.190  -43.151  3.747  0.067 
 C6 #16     C1 #11      4.391   -0.051    0.018   -0.069   40.416  3.961  0.068 
 C6 #16     C3 #13      3.785   -0.047    0.168   -0.215  -15.349  4.075  0.067 
 C7 #17     O11 #6      3.659   -0.065    0.090   -0.155    0.000  3.747  0.067 
 C7 #17     O12 #7      2.764    1.417    2.431   -1.014    0.000  3.771  0.068 
 C7 #17     C4 #14      3.827   -0.054    0.147   -0.200    0.000  4.075  0.067 
 H1 #18     O11 #6      2.204   -0.006    0.069   -0.074  -31.493  2.443  0.019 
 H1 #18     C2 #12      3.249   -0.033    0.037   -0.070   18.463  3.276  0.033 
 H2 #19     CL2 #1      3.495   -0.043    0.113   -0.156   -3.056  3.713  0.053 
 H2 #19     CL4 #2      2.658    1.448    2.360   -0.912   -1.931  3.713  0.053 
 H2 #19     C1 #11      3.287   -0.010    0.096   -0.105    7.378  3.633  0.027 
 H2 #19     C5 #15      3.534   -0.028    0.035   -0.063    4.464  3.599  0.028 
 H2 #19     C7 #17      2.503    1.066    1.651   -0.586    0.000  3.599  0.028 
 H3 #20     CL2 #1      2.844    0.614    1.206   -0.591    0.000  3.713  0.053 
 H3 #20     CL4 #2      3.693   -0.053    0.056   -0.109    0.000  3.713  0.053 
 H3 #20     CL61 #4     3.132    0.102    0.420   -0.318    0.000  3.713  0.053 
 H3 #20     CL62 #5     3.733   -0.052    0.049   -0.101    0.000  3.713  0.053 
 H3 #20     O11 #6      2.401    0.765    1.308   -0.544    0.000  3.280  0.036 
 H3 #20     O61 #8      2.323    1.427    2.185   -0.758    0.000  3.368  0.034 
 H3 #20     N6 #10      2.608    0.824    1.326   -0.502    0.000  3.667  0.028 
 H3 #20     C1 #11      2.823    0.260    0.542   -0.282    0.000  3.633  0.027 
 H3 #20     C2 #12      2.862    0.185    0.434   -0.249    0.000  3.599  0.028 
 H3 #20     C3 #13      2.690    0.754    1.207   -0.453    0.000  3.793  0.025 
 H4 #21     CL2 #1      3.687   -0.053    0.057   -0.110    0.000  3.713  0.053 
 H4 #21     O12 #7      2.926    0.010    0.172   -0.162    0.000  3.325  0.035 
 H4 #21     C1 #11      2.777    0.330    0.643   -0.313    0.000  3.633  0.027 
 H4 #21     C3 #13      2.802    0.465    0.814   -0.349    0.000  3.793  0.025 
 H4 #21     H2 #19      2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H5 #22     CL2 #1      2.940    0.370    0.848   -0.477    0.000  3.713  0.053 
 H5 #22     C1 #11      3.499   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H5 #22     C3 #13      2.723    0.654    1.072   -0.418    0.000  3.793  0.025 
 H5 #22     C4 #14      4.004   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H5 #22     H2 #19      2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H6 #23     CL2 #1      2.868    0.544    1.104   -0.560    0.000  3.713  0.053 
 H6 #23     O12 #7      2.537    0.434    0.841   -0.407    0.000  3.325  0.035 
 H6 #23     C1 #11      2.813    0.275    0.563   -0.288    0.000  3.633  0.027 
 H6 #23     C3 #13      3.471   -0.013    0.075   -0.088    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUGLOF

 RING  1 HAS   5 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
  SUBRING           5 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  4 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2         1    C3 #3         1    C4 #4        20
 C5 #5        20    C6 #6        20    C7 #7        20    C8 #8        20
 C9 #9         1    C10 #10       1    N1 #11       45    N2 #12       45
 N3 #13       45    O1 #14       32    O2 #15       32    O3 #16       32
 O4 #17       32    O5 #18       32    O6 #19       32    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CR     C3 #3       CR     C4 #4       CR4R
 C5 #5       CR4R   C6 #6       CR4R   C7 #7       CR4R   C8 #8       CR4R
 C9 #9       CR     C10 #10     CR     N1 #11      NO2    N2 #12      NO2 
 N3 #13      NO2    O1 #14      O2N    O2 #15      O2N    O3 #16      O2N 
 O4 #17      O2N    O5 #18      O2N    O6 #19      O2N    H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.241    C8 #8      0.000
 C9 #9      0.480    C10 #10    0.000    N1 #11     0.800    N2 #12     0.800
 N3 #13     0.799    O1 #14    -0.520    O2 #15    -0.520    O3 #16    -0.520
 O4 #17    -0.520    O5 #18    -0.520    O6 #19    -0.520    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.000    N2 #12     0.000
 N3 #13     0.000    O1 #14     0.000    O2 #15     0.000    O3 #16     0.000
 O4 #17     0.000    O5 #18     0.000    O6 #19     0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     25.29487
 
 Bond Stretching          3.98817
 Angle Bending           43.50778
 Out-of-Plane Bending     0.05538
 Stretch-Bend            -2.08337
 Bond Torsion
     Rotatable Bonds      0.62717
     Ring Bonds          11.47085
     Total Torsion       12.09801
 Nonbonded
     vdW Repulsion       63.49792
     vdW Attraction     -40.90643
     Net vdW             22.59149
 Electrostatic          -54.86259
 
     RMS gradient =  1.47E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C4 #4         20   20     0      1.568    1.526    0.042     0.435     3.663
 C1 #1      C6 #6         20   20     0      1.557    1.526    0.031     0.241     3.663
 C1 #1      C9 #9         20    1     0      1.525    1.504    0.021     0.137     4.650
 C1 #1      H1 #20        20    5     0      1.092    1.093   -0.001     0.001     4.852
 C2 #2      C3 #3          1    1     0      1.560    1.508    0.052     0.751     4.258
 C2 #2      C7 #7          1   20     0      1.549    1.504    0.045     0.625     4.650
 C2 #2      C9 #9          1    1     0      1.535    1.508    0.027     0.205     4.258
 C2 #2      H2 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      C4 #4          1   20     0      1.553    1.504    0.049     0.723     4.650
 C3 #3      C10 #10        1    1     0      1.526    1.508    0.018     0.094     4.258
 C3 #3      H3 #22         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C4 #4      C5 #5         20   20     0      1.549    1.526    0.023     0.139     3.663
 C4 #4      H4 #23        20    5     0      1.090    1.093   -0.003     0.003     4.852
 C5 #5      C6 #6         20   20     0      1.525    1.526   -0.001     0.000     3.663
 C5 #5      C8 #8         20   20     0      1.550    1.526    0.024     0.149     3.663
 C5 #5      H5 #24        20    5     0      1.087    1.093   -0.006     0.013     4.852
 C6 #6      C7 #7         20   20     0      1.545    1.526    0.019     0.096     3.663
 C6 #6      H6 #25        20    5     0      1.087    1.093   -0.006     0.011     4.852
 C7 #7      C8 #8         20   20     0      1.552    1.526    0.026     0.173     3.663
 C7 #7      N3 #13        20   45     0      1.481    1.480    0.001     0.001     3.844
 C8 #8      C10 #10       20    1     0      1.520    1.504    0.016     0.087     4.650
 C8 #8      H7 #26        20    5     0      1.090    1.093   -0.003     0.002     4.852
 C9 #9      N1 #11         1   45     0      1.486    1.480    0.006     0.009     3.844
 C9 #9      N2 #12         1   45     0      1.490    1.480    0.010     0.030     3.844
 C10 #10    H8 #27         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #10    H9 #28         1    5     0      1.095    1.093    0.002     0.001     4.766
 N1 #11     O1 #14        45   32     0      1.237    1.233    0.004     0.010     9.420
 N1 #11     O2 #15        45   32     0      1.237    1.233    0.004     0.012     9.420
 N2 #12     O3 #16        45   32     0      1.238    1.233    0.005     0.017     9.420
 N2 #12     O4 #17        45   32     0      1.238    1.233    0.005     0.017     9.420
 N3 #13     O5 #18        45   32     0      1.234    1.233    0.001     0.001     9.420
 N3 #13     O6 #19        45   32     0      1.235    1.233    0.002     0.003     9.420

      TOTAL BOND STRAIN ENERGY =     3.9882


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   C1 #1      C6    20   20   20    4      87.482     90.294     -2.812      0.203      1.149
 C4   C1 #1      C9    20   20    1    0     104.724    113.313     -8.589      0.861      0.502
 C4   C1 #1      H1    20   20    5    0     116.553    113.940      2.613      0.083      0.564
 C6   C1 #1      C9    20   20    1    0     103.801    113.313     -9.512      1.062      0.502
 C6   C1 #1      H1    20   20    5    0     115.978    113.940      2.038      0.051      0.564
 C9   C1 #1      H1     1   20    5    0     122.281    114.057      8.224      0.583      0.417
 C3   C2 #2      C7     1    1   20    0      97.792    108.659    -10.867      2.844      1.021
 C3   C2 #2      C9     1    1    1    0     103.190    109.608     -6.418      0.803      0.851
 C3   C2 #2      H2     1    1    5    0     113.841    110.549      3.292      0.148      0.636
 C7   C2 #2      C9    20    1    1    0     105.021    108.659     -3.638      0.304      1.021
 C7   C2 #2      H2    20    1    5    0     115.286    111.000      4.286      0.276      0.706
 C9   C2 #2      H2     1    1    5    0     118.986    110.549      8.437      0.934      0.636
 C2   C3 #3      C4     1    1   20    0      99.931    108.659     -8.728      1.809      1.021
 C2   C3 #3      C10    1    1    1    0     104.285    109.608     -5.323      0.548      0.851
 C2   C3 #3      H3     1    1    5    0     115.394    110.549      4.845      0.316      0.636
 C4   C3 #3      C10   20    1    1    0     104.536    108.659     -4.123      0.391      1.021
 C4   C3 #3      H3    20    1    5    0     114.422    111.000      3.422      0.177      0.706
 C10  C3 #3      H3     1    1    5    0     116.338    110.549      5.789      0.448      0.636
 C1   C4 #4      C3    20   20    1    0     106.034    113.313     -7.279      0.613      0.502
 C1   C4 #4      C5    20   20   20    4      88.664     90.294     -1.630      0.068      1.149
 C1   C4 #4      H4    20   20    5    0     119.051    113.940      5.111      0.311      0.564
 C3   C4 #4      C5     1   20   20    0     102.270    113.313    -11.043      1.445      0.502
 C3   C4 #4      H4     1   20    5    0     118.511    114.057      4.454      0.176      0.417
 C5   C4 #4      H4    20   20    5    0     117.409    113.940      3.469      0.145      0.564
 C4   C5 #5      C6    20   20   20    4      89.311     90.294     -0.983      0.024      1.149
 C4   C5 #5      C8    20   20   20    0     105.046    108.644     -3.598      0.293      1.008
 C4   C5 #5      H5    20   20    5    0     121.105    113.940      7.165      0.603      0.564
 C6   C5 #5      C8    20   20   20    4      89.812     90.294     -0.482      0.006      1.149
 C6   C5 #5      H5    20   20    5    0     119.791    113.940      5.851      0.406      0.564
 C8   C5 #5      H5    20   20    5    0     123.137    113.940      9.197      0.979      0.564
 C1   C6 #6      C5    20   20   20    4      89.961     90.294     -0.333      0.003      1.149
 C1   C6 #6      C7    20   20   20    0     104.380    108.644     -4.264      0.414      1.008
 C1   C6 #6      H6    20   20    5    0     122.717    113.940      8.777      0.894      0.564
 C5   C6 #6      C7    20   20   20    4      88.656     90.294     -1.638      0.068      1.149
 C5   C6 #6      H6    20   20    5    0     119.131    113.940      5.191      0.321      0.564
 C7   C6 #6      H6    20   20    5    0     122.822    113.940      8.882      0.915      0.564
 C2   C7 #7      C6     1   20   20    0     103.447    113.313     -9.866      1.145      0.502
 C2   C7 #7      C8     1   20   20    0     107.966    113.313     -5.347      0.326      0.502
 C2   C7 #7      N3     1   20   45    0     116.775    108.074      8.701      1.764      1.132
 C6   C7 #7      C8    20   20   20    4      88.993     90.294     -1.301      0.043      1.149
 C6   C7 #7      N3    20   20   45    0     118.958    110.090      8.868      1.752      1.083
 C8   C7 #7      N3    20   20   45    0     116.764    110.090      6.674      1.008      1.083
 C5   C8 #8      C7    20   20   20    4      87.509     90.294     -2.785      0.199      1.149
 C5   C8 #8      C10   20   20    1    0     103.032    113.313    -10.281      1.247      0.502
 C5   C8 #8      H7    20   20    5    0     116.635    113.940      2.695      0.088      0.564
 C7   C8 #8      C10   20   20    1    0     104.207    113.313     -9.106      0.971      0.502
 C7   C8 #8      H7    20   20    5    0     118.683    113.940      4.743      0.269      0.564
 C10  C8 #8      H7     1   20    5    0     120.942    114.057      6.885      0.413      0.417
 C1   C9 #9      C2    20    1    1    0      97.096    108.659    -11.563      3.234      1.021
 C1   C9 #9      N1    20    1   45    0     114.542    106.335      8.207      1.627      1.169
 C1   C9 #9      N2    20    1   45    0     114.044    106.335      7.709      1.441      1.169
 C2   C9 #9      N1     1    1   45    0     114.413    105.028      9.385      2.160      1.197
 C2   C9 #9      N2     1    1   45    0     113.423    105.028      8.395      1.741      1.197
 N1   C9 #9      N2    45    1   45    0     103.807    102.088      1.719      0.089      1.391
 C3   C10 #10    C8     1    1   20    0      97.031    108.659    -11.628      3.272      1.021
 C3   C10 #10    H8     1    1    5    0     112.597    110.549      2.048      0.058      0.636
 C3   C10 #10    H9     1    1    5    0     112.648    110.549      2.099      0.061      0.636
 C8   C10 #10    H8    20    1    5    0     112.437    111.000      1.437      0.032      0.706
 C8   C10 #10    H9    20    1    5    0     111.929    111.000      0.929      0.013      0.706
 H8   C10 #10    H9     5    1    5    0     109.752    108.836      0.916      0.009      0.516
 C9   N1 #11     O1     1   45   32    0     117.353    118.182     -0.829      0.019      1.260
 C9   N1 #11     O2     1   45   32    0     117.489    118.182     -0.693      0.013      1.260
 O1   N1 #11     O2    32   45   32    0     125.139    128.036     -2.897      0.275      1.467
 C9   N2 #12     O3     1   45   32    0     117.652    118.182     -0.530      0.008      1.260
 C9   N2 #12     O4     1   45   32    0     117.580    118.182     -0.602      0.010      1.260
 O3   N2 #12     O4    32   45   32    0     124.733    128.036     -3.303      0.359      1.467
 C7   N3 #13     O5    20   45   32    0     117.228    118.893     -1.665      0.077      1.245
 C7   N3 #13     O6    20   45   32    0     116.808    118.893     -2.085      0.120      1.245
 O5   N3 #13     O6    32   45   32    0     125.963    128.036     -2.073      0.140      1.467

     TOTAL ANGLE STRAIN ENERGY =    43.5078


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   C1 #1      C6    20   20   20    4      87.482     -2.812      0.042     -0.085      0.283
 C6   C1 #1      C4    20   20   20    4      87.482     -2.812      0.031     -0.062      0.283
 C4   C1 #1      C9    20   20    1    0     104.724     -8.589      0.042     -0.004      0.004
 C9   C1 #1      C4     1   20   20    0     104.724     -8.589      0.021     -0.080      0.179
 C4   C1 #1      H1    20   20    5    0     116.553      2.613      0.042      0.022      0.079
 H1   C1 #1      C4     5   20   20    0     116.553      2.613     -0.001     -0.001      0.101
 C6   C1 #1      C9    20   20    1    0     103.801     -9.512      0.031     -0.003      0.004
 C9   C1 #1      C6     1   20   20    0     103.801     -9.512      0.021     -0.088      0.179
 C6   C1 #1      H1    20   20    5    0     115.978      2.038      0.031      0.013      0.079
 H1   C1 #1      C6     5   20   20    0     115.978      2.038     -0.001     -0.001      0.101
 C9   C1 #1      H1     1   20    5    0     122.281      8.224      0.021      0.124      0.290
 H1   C1 #1      C9     5   20    1    0     122.281      8.224     -0.001     -0.003      0.098
 C3   C2 #2      C7     1    1   20    0      97.792    -10.867      0.052     -0.427      0.300
 C7   C2 #2      C3    20    1    1    0      97.792    -10.867      0.045     -0.370      0.300
 C3   C2 #2      C9     1    1    1    0     103.190     -6.418      0.052     -0.173      0.206
 C9   C2 #2      C3     1    1    1    0     103.190     -6.418      0.027     -0.088      0.206
 C3   C2 #2      H2     1    1    5    0     113.841      3.292      0.052      0.098      0.227
 H2   C2 #2      C3     5    1    1    0     113.841      3.292      0.000      0.000      0.070
 C7   C2 #2      C9    20    1    1    0     105.021     -3.638      0.045     -0.124      0.300
 C9   C2 #2      C7     1    1   20    0     105.021     -3.638      0.027     -0.073      0.300
 C7   C2 #2      H2    20    1    5    0     115.286      4.286      0.045      0.159      0.327
 H2   C2 #2      C7     5    1   20    0     115.286      4.286      0.000      0.000      0.069
 C9   C2 #2      H2     1    1    5    0     118.986      8.437      0.027      0.128      0.227
 H2   C2 #2      C9     5    1    1    0     118.986      8.437      0.000      0.000      0.070
 C2   C3 #3      C4     1    1   20    0      99.931     -8.728      0.052     -0.343      0.300
 C4   C3 #3      C2    20    1    1    0      99.931     -8.728      0.049     -0.321      0.300
 C2   C3 #3      C10    1    1    1    0     104.285     -5.323      0.052     -0.144      0.206
 C10  C3 #3      C2     1    1    1    0     104.285     -5.323      0.018     -0.049      0.206
 C2   C3 #3      H3     1    1    5    0     115.394      4.845      0.052      0.144      0.227
 H3   C3 #3      C2     5    1    1    0     115.394      4.845     -0.002     -0.001      0.070
 C4   C3 #3      C10   20    1    1    0     104.536     -4.123      0.049     -0.152      0.300
 C10  C3 #3      C4     1    1   20    0     104.536     -4.123      0.018     -0.055      0.300
 C4   C3 #3      H3    20    1    5    0     114.422      3.422      0.049      0.137      0.327
 H3   C3 #3      C4     5    1   20    0     114.422      3.422     -0.002     -0.001      0.069
 C10  C3 #3      H3     1    1    5    0     116.338      5.789      0.018      0.059      0.227
 H3   C3 #3      C10    5    1    1    0     116.338      5.789     -0.002     -0.002      0.070
 C1   C4 #4      C3    20   20    1    0     106.034     -7.279      0.042     -0.003      0.004
 C3   C4 #4      C1     1   20   20    0     106.034     -7.279      0.049     -0.160      0.179
 C1   C4 #4      C5    20   20   20    4      88.664     -1.630      0.042     -0.049      0.283
 C5   C4 #4      C1    20   20   20    4      88.664     -1.630      0.023     -0.027      0.283
 C1   C4 #4      H4    20   20    5    0     119.051      5.111      0.042      0.043      0.079
 H4   C4 #4      C1     5   20   20    0     119.051      5.111     -0.003     -0.004      0.101
 C3   C4 #4      C5     1   20   20    0     102.270    -11.043      0.049     -0.242      0.179
 C5   C4 #4      C3    20   20    1    0     102.270    -11.043      0.023     -0.003      0.004
 C3   C4 #4      H4     1   20    5    0     118.511      4.454      0.049      0.158      0.290
 H4   C4 #4      C3     5   20    1    0     118.511      4.454     -0.003     -0.003      0.098
 C5   C4 #4      H4    20   20    5    0     117.409      3.469      0.023      0.016      0.079
 H4   C4 #4      C5     5   20   20    0     117.409      3.469     -0.003     -0.003      0.101
 C4   C5 #5      C6    20   20   20    4      89.311     -0.983      0.023     -0.016      0.283
 C6   C5 #5      C4    20   20   20    4      89.311     -0.983     -0.001      0.001      0.283
 C4   C5 #5      C8    20   20   20    0     105.046     -3.598      0.023     -0.064      0.300
 C8   C5 #5      C4    20   20   20    0     105.046     -3.598      0.024     -0.066      0.300
 C4   C5 #5      H5    20   20    5    0     121.105      7.165      0.023      0.033      0.079
 H5   C5 #5      C4     5   20   20    0     121.105      7.165     -0.006     -0.011      0.101
 C6   C5 #5      C8    20   20   20    4      89.812     -0.482     -0.001      0.000      0.283
 C8   C5 #5      C6    20   20   20    4      89.812     -0.482      0.024     -0.008      0.283
 C6   C5 #5      H5    20   20    5    0     119.791      5.851     -0.001     -0.001      0.079
 H5   C5 #5      C6     5   20   20    0     119.791      5.851     -0.006     -0.009      0.101
 C8   C5 #5      H5    20   20    5    0     123.137      9.197      0.024      0.044      0.079
 H5   C5 #5      C8     5   20   20    0     123.137      9.197     -0.006     -0.014      0.101
 C1   C6 #6      C5    20   20   20    4      89.961     -0.333      0.031     -0.007      0.283
 C5   C6 #6      C1    20   20   20    4      89.961     -0.333     -0.001      0.000      0.283
 C1   C6 #6      C7    20   20   20    0     104.380     -4.264      0.031     -0.100      0.300
 C7   C6 #6      C1    20   20   20    0     104.380     -4.264      0.019     -0.063      0.300
 C1   C6 #6      H6    20   20    5    0     122.717      8.777      0.031      0.054      0.079
 H6   C6 #6      C1     5   20   20    0     122.717      8.777     -0.006     -0.012      0.101
 C5   C6 #6      C7    20   20   20    4      88.656     -1.638     -0.001      0.001      0.283
 C7   C6 #6      C5    20   20   20    4      88.656     -1.638      0.019     -0.023      0.283
 C5   C6 #6      H6    20   20    5    0     119.131      5.191     -0.001     -0.001      0.079
 H6   C6 #6      C5     5   20   20    0     119.131      5.191     -0.006     -0.007      0.101
 C7   C6 #6      H6    20   20    5    0     122.822      8.882      0.019      0.034      0.079
 H6   C6 #6      C7     5   20   20    0     122.822      8.882     -0.006     -0.013      0.101
 C2   C7 #7      C6     1   20   20    0     103.447     -9.866      0.045     -0.201      0.179
 C6   C7 #7      C2    20   20    1    0     103.447     -9.866      0.019     -0.002      0.004
 C2   C7 #7      C8     1   20   20    0     107.966     -5.347      0.045     -0.109      0.179
 C8   C7 #7      C2    20   20    1    0     107.966     -5.347      0.026     -0.001      0.004
 C2   C7 #7      N3     1   20   45    0     116.775      8.701      0.045      0.296      0.300
 N3   C7 #7      C2    45   20    1    0     116.775      8.701      0.001      0.010      0.300
 C6   C7 #7      C8    20   20   20    4      88.993     -1.301      0.019     -0.018      0.283
 C8   C7 #7      C6    20   20   20    4      88.993     -1.301      0.026     -0.024      0.283
 C6   C7 #7      N3    20   20   45    0     118.958      8.868      0.019      0.130      0.300
 N3   C7 #7      C6    45   20   20    0     118.958      8.868      0.001      0.010      0.300
 C8   C7 #7      N3    20   20   45    0     116.764      6.674      0.026      0.132      0.300
 N3   C7 #7      C8    45   20   20    0     116.764      6.674      0.001      0.007      0.300
 C5   C8 #8      C7    20   20   20    4      87.509     -2.785      0.024     -0.048      0.283
 C7   C8 #8      C5    20   20   20    4      87.509     -2.785      0.026     -0.052      0.283
 C5   C8 #8      C10   20   20    1    0     103.032    -10.281      0.024     -0.003      0.004
 C10  C8 #8      C5     1   20   20    0     103.032    -10.281      0.016     -0.076      0.179
 C5   C8 #8      H7    20   20    5    0     116.635      2.695      0.024      0.013      0.079
 H7   C8 #8      C5     5   20   20    0     116.635      2.695     -0.003     -0.002      0.101
 C7   C8 #8      C10   20   20    1    0     104.207     -9.106      0.026     -0.002      0.004
 C10  C8 #8      C7     1   20   20    0     104.207     -9.106      0.016     -0.067      0.179
 C7   C8 #8      H7    20   20    5    0     118.683      4.743      0.026      0.025      0.079
 H7   C8 #8      C7     5   20   20    0     118.683      4.743     -0.003     -0.003      0.101
 C10  C8 #8      H7     1   20    5    0     120.942      6.885      0.016      0.082      0.290
 H7   C8 #8      C10    5   20    1    0     120.942      6.885     -0.003     -0.004      0.098
 C1   C9 #9      C2    20    1    1    0      97.096    -11.563      0.021     -0.180      0.300
 C2   C9 #9      C1     1    1   20    0      97.096    -11.563      0.027     -0.232      0.300
 C1   C9 #9      N1    20    1   45    0     114.542      8.207      0.021      0.128      0.300
 N1   C9 #9      C1    45    1   20    0     114.542      8.207      0.006      0.035      0.300
 C1   C9 #9      N2    20    1   45    0     114.044      7.709      0.021      0.120      0.300
 N2   C9 #9      C1    45    1   20    0     114.044      7.709      0.010      0.061      0.300
 C2   C9 #9      N1     1    1   45    0     114.413      9.385      0.027      0.188      0.300
 N1   C9 #9      C2    45    1    1    0     114.413      9.385      0.006      0.041      0.300
 C2   C9 #9      N2     1    1   45    0     113.423      8.395      0.027      0.168      0.300
 N2   C9 #9      C2    45    1    1    0     113.423      8.395      0.010      0.066      0.300
 N1   C9 #9      N2    45    1   45    0     103.807      1.719      0.006      0.007      0.300
 N2   C9 #9      N1    45    1   45    0     103.807      1.719      0.010      0.014      0.300
 C3   C10 #10    C8     1    1   20    0      97.031    -11.628      0.018     -0.156      0.300
 C8   C10 #10    C3    20    1    1    0      97.031    -11.628      0.016     -0.144      0.300
 C3   C10 #10    H8     1    1    5    0     112.597      2.048      0.018      0.021      0.227
 H8   C10 #10    C3     5    1    1    0     112.597      2.048      0.001      0.000      0.070
 C3   C10 #10    H9     1    1    5    0     112.648      2.099      0.018      0.021      0.227
 H9   C10 #10    C3     5    1    1    0     112.648      2.099      0.002      0.001      0.070
 C8   C10 #10    H8    20    1    5    0     112.437      1.437      0.016      0.019      0.327
 H8   C10 #10    C8     5    1   20    0     112.437      1.437      0.001      0.000      0.069
 C8   C10 #10    H9    20    1    5    0     111.929      0.929      0.016      0.013      0.327
 H9   C10 #10    C8     5    1   20    0     111.929      0.929      0.002      0.000      0.069
 H8   C10 #10    H9     5    1    5    0     109.752      0.916      0.001      0.000      0.115
 H9   C10 #10    H8     5    1    5    0     109.752      0.916      0.002      0.000      0.115
 C9   N1 #11     O1     1   45   32    0     117.353     -0.829      0.006     -0.004      0.300
 O1   N1 #11     C9    32   45    1    0     117.353     -0.829      0.004     -0.002      0.300
 C9   N1 #11     O2     1   45   32    0     117.489     -0.693      0.006     -0.003      0.300
 O2   N1 #11     C9    32   45    1    0     117.489     -0.693      0.004     -0.002      0.300
 O1   N1 #11     O2    32   45   32    0     125.139     -2.897      0.004     -0.009      0.300
 O2   N1 #11     O1    32   45   32    0     125.139     -2.897      0.004     -0.009      0.300
 C9   N2 #12     O3     1   45   32    0     117.652     -0.530      0.010     -0.004      0.300
 O3   N2 #12     C9    32   45    1    0     117.652     -0.530      0.005     -0.002      0.300
 C9   N2 #12     O4     1   45   32    0     117.580     -0.602      0.010     -0.005      0.300
 O4   N2 #12     C9    32   45    1    0     117.580     -0.602      0.005     -0.002      0.300
 O3   N2 #12     O4    32   45   32    0     124.733     -3.303      0.005     -0.013      0.300
 O4   N2 #12     O3    32   45   32    0     124.733     -3.303      0.005     -0.013      0.300
 C7   N3 #13     O5    20   45   32    0     117.228     -1.665      0.001     -0.002      0.300
 O5   N3 #13     C7    32   45   20    0     117.228     -1.665      0.001     -0.002      0.300
 C7   N3 #13     O6    20   45   32    0     116.808     -2.085      0.001     -0.002      0.300
 O6   N3 #13     C7    32   45   20    0     116.808     -2.085      0.002     -0.003      0.300
 O5   N3 #13     O6    32   45   32    0     125.963     -2.073      0.001     -0.002      0.300
 O6   N3 #13     O5    32   45   32    0     125.963     -2.073      0.002     -0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.0834


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C9   N1   O1   O2 #15         1 45 32 32        -1.359       0.006      0.150
 C9   N1   O2   O1 #14         1 45 32 32         1.361       0.006      0.150
 O1   N1   O2   C9 #9         32 45 32  1        -1.476       0.007      0.150
 C9   N2   O3   O4 #17         1 45 32 32         1.835       0.011      0.150
 C9   N2   O4   O3 #16         1 45 32 32        -1.834       0.011      0.150
 O3   N2   O4   C9 #9         32 45 32  1         1.978       0.013      0.150
 C7   N3   O5   O6 #19        20 45 32 32        -0.318       0.000      0.150
 C7   N3   O6   O5 #18        20 45 32 32         0.317       0.000      0.150
 O5   N3   O6   C7 #7         32 45 32 20        -0.349       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0554


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C4 #4      C3 #3      C2       20  20   1   1     5     -15.636     0.295   0.000   0.000   0.350
 C1   C4 #4      C3 #3      C10      20  20   1   1     0    -123.345     0.347   0.000   0.000   0.350
 C1   C4 #4      C3 #3      H3       20  20   1   5     0     108.257     0.328   0.000   0.000   0.361
 C1   C4 #4      C5 #5      C6       20  20  20  20     4      16.168     0.000   0.000   0.000   0.000
 C1   C4 #4      C5 #5      C8       20  20  20  20     0     105.788     0.174   0.000   0.000   0.200
 C1   C4 #4      C5 #5      H5       20  20  20   5     0    -108.796     0.262  -0.057   0.000   0.307
 C1   C6 #6      C5 #5      C4       20  20  20  20     4     -16.283     0.000   0.000   0.000   0.000
 C1   C6 #6      C5 #5      C8       20  20  20  20     0    -121.333     0.200   0.000   0.000   0.200
 C1   C6 #6      C5 #5      H5       20  20  20   5     0     109.764     0.267  -0.057   0.000   0.307
 C1   C6 #6      C7 #7      C2       20  20  20   1     5      -1.697     0.236   0.000   0.000   0.236
 C1   C6 #6      C7 #7      C8       20  20  20  20     0     106.543     0.176   0.000   0.000   0.200
 C1   C6 #6      C7 #7      N3       20  20  20  45     0    -133.125     0.177   0.000   0.000   0.200
 C1   C9 #9      C2 #2      C3       20   1   1   1     5     -53.998    -0.328   0.200  -0.800   1.500
 C1   C9 #9      C2 #2      C7       20   1   1  20     5      47.952    -0.130   0.200  -0.800   1.500
 C1   C9 #9      C2 #2      H2       20   1   1   5     0     178.814     0.000   0.000   0.000   0.300
 C1   C9 #9      N1 #11     O1       20   1  45  32     0    -144.409     0.064   0.000   0.000   0.100
 C1   C9 #9      N1 #11     O2       20   1  45  32     0      34.059     0.039   0.000   0.000   0.100
 C1   C9 #9      N2 #12     O3       20   1  45  32     0     148.688     0.053   0.000   0.000   0.100
 C1   C9 #9      N2 #12     O4       20   1  45  32     0     -29.241     0.052   0.000   0.000   0.100
 C2   C3 #3      C4 #4      C5        1   1  20  20     0      76.523     0.062   0.000   0.000   0.350
 C2   C3 #3      C4 #4      H4        1   1  20   5     0    -152.613     0.151   0.000   0.000   0.350
 C2   C3 #3      C10 #10    C8        1   1   1  20     5     -54.237    -0.334   0.200  -0.800   1.500
 C2   C3 #3      C10 #10    H8        1   1   1   5     0      63.659    -0.042   0.639  -0.630   0.264
 C2   C3 #3      C10 #10    H9        1   1   1   5     0    -171.571     0.003   0.639  -0.630   0.264
 C2   C7 #7      C6 #6      C5        1  20  20  20     0     -91.311    -0.020  -0.063  -0.064   0.140
 C2   C7 #7      C6 #6      H6        1  20  20   5     0     144.334     0.258   0.067   0.081   0.347
 C2   C7 #7      C8 #8      C5        1  20  20  20     0      87.161    -0.037  -0.063  -0.064   0.140
 C2   C7 #7      C8 #8      C10       1  20  20   1     5     -15.655     0.199   0.000   0.000   0.236
 C2   C7 #7      C8 #8      H7        1  20  20   5     0    -153.650     0.160   0.067   0.081   0.347
 C2   C7 #7      N3 #13     O5        1  20  45  32     0    -107.078     0.000   0.000   0.000   0.000
 C2   C7 #7      N3 #13     O6        1  20  45  32     0      72.566     0.000   0.000   0.000   0.000
 C2   C9 #9      C1 #1      C4        1   1  20  20     5      42.550     0.068   0.000   0.000   0.350
 C2   C9 #9      C1 #1      C6        1   1  20  20     5     -48.469     0.031   0.000   0.000   0.350
 C2   C9 #9      C1 #1      H1        1   1  20   5     0     178.006     0.001   0.000   0.000   0.350
 C2   C9 #9      N1 #11     O1        1   1  45  32     0     -33.531     0.041   0.000   0.000   0.100
 C2   C9 #9      N1 #11     O2        1   1  45  32     0     144.937     0.063   0.000   0.000   0.100
 C2   C9 #9      N2 #12     O3        1   1  45  32     0      38.769     0.028   0.000   0.000   0.100
 C2   C9 #9      N2 #12     O4        1   1  45  32     0    -139.161     0.077   0.000   0.000   0.100
 C3   C2 #2      C7 #7      C6        1   1  20  20     0      76.871     0.064   0.000   0.000   0.350
 C3   C2 #2      C7 #7      C8        1   1  20  20     5     -16.485     0.289   0.000   0.000   0.350
 C3   C2 #2      C7 #7      N3        1   1  20  45     0    -150.421     0.171   0.000   0.000   0.350
 C3   C2 #2      C9 #9      N1        1   1   1  45     0    -175.073     0.005   0.000   0.000   0.300
 C3   C2 #2      C9 #9      N2        1   1   1  45     0      66.094     0.008   0.000   0.000   0.300
 C3   C4 #4      C1 #1      C6        1  20  20  20     0      86.545    -0.040  -0.063  -0.064   0.140
 C3   C4 #4      C1 #1      C9        1  20  20   1     5     -17.066     0.192   0.000   0.000   0.236
 C3   C4 #4      C1 #1      H1        1  20  20   5     0    -155.540     0.141   0.067   0.081   0.347
 C3   C4 #4      C5 #5      C6        1  20  20  20     0     -89.954    -0.026  -0.063  -0.064   0.140
 C3   C4 #4      C5 #5      C8        1  20  20  20     5      -0.334     0.236   0.000   0.000   0.236
 C3   C4 #4      C5 #5      H5        1  20  20   5     0     145.082     0.250   0.067   0.081   0.347
 C3   C10 #10    C8 #8      C5        1   1  20  20     5     -49.513     0.026   0.000   0.000   0.350
 C3   C10 #10    C8 #8      C7        1   1  20  20     5      41.207     0.078   0.000   0.000   0.350
 C3   C10 #10    C8 #8      H7        1   1  20   5     0     178.012     0.001   0.000   0.000   0.350
 C4   C1 #1      C6 #6      C5       20  20  20  20     4      16.096     0.000   0.000   0.000   0.000
 C4   C1 #1      C6 #6      C7       20  20  20  20     0     -72.507     0.021   0.000   0.000   0.200
 C4   C1 #1      C6 #6      H6       20  20  20   5     0     141.417     0.214  -0.057   0.000   0.307
 C4   C1 #1      C9 #9      N1       20  20   1  45     0     163.528     0.061   0.000   0.000   0.350
 C4   C1 #1      C9 #9      N2       20  20   1  45     0     -77.066     0.065   0.000   0.000   0.350
 C4   C3 #3      C2 #2      C7       20   1   1  20     0     -64.009     0.003   0.000   0.000   0.300
 C4   C3 #3      C2 #2      C9       20   1   1   1     5      43.494     0.057   0.200  -0.800   1.500
 C4   C3 #3      C2 #2      H2       20   1   1   5     0     173.864     0.008   0.000   0.000   0.300
 C4   C3 #3      C10 #10    C8       20   1   1  20     5      50.233    -0.213   0.200  -0.800   1.500
 C4   C3 #3      C10 #10    H8       20   1   1   5     0     168.128     0.028   0.000   0.000   0.300
 C4   C3 #3      C10 #10    H9       20   1   1   5     0     -67.101     0.010   0.000   0.000   0.300
 C4   C5 #5      C6 #6      C7       20  20  20  20     0      88.102     0.090   0.000   0.000   0.200
 C4   C5 #5      C6 #6      H6       20  20  20   5     0    -144.480     0.192  -0.057   0.000   0.307
 C4   C5 #5      C8 #8      C7       20  20  20  20     0     -72.353     0.020   0.000   0.000   0.200
 C4   C5 #5      C8 #8      C10      20  20  20   1     5      31.656     0.108   0.000   0.000   0.236
 C4   C5 #5      C8 #8      H7       20  20  20   5     0     166.607     0.035  -0.057   0.000   0.307
 C5   C4 #4      C1 #1      C6       20  20  20  20     4     -15.840     0.000   0.000   0.000   0.000
 C5   C4 #4      C1 #1      C9       20  20  20   1     0    -119.451     0.075  -0.063  -0.064   0.140
 C5   C4 #4      C1 #1      H1       20  20  20   5     0     102.075     0.222  -0.057   0.000   0.307
 C5   C4 #4      C3 #3      C10      20  20   1   1     5     -31.186     0.164   0.000   0.000   0.350
 C5   C4 #4      C3 #3      H3       20  20   1   5     0    -159.583     0.094   0.000   0.000   0.361
 C5   C6 #6      C1 #1      C9       20  20  20   1     0     120.643     0.077  -0.063  -0.064   0.140
 C5   C6 #6      C1 #1      H1       20  20  20   5     0    -102.349     0.224  -0.057   0.000   0.307
 C5   C6 #6      C7 #7      C8       20  20  20  20     4      16.928     0.000   0.000   0.000   0.000
 C5   C6 #6      C7 #7      N3       20  20  20  45     0     137.260     0.162   0.000   0.000   0.200
 C5   C8 #8      C7 #7      C6       20  20  20  20     4     -16.656     0.000   0.000   0.000   0.000
 C5   C8 #8      C7 #7      N3       20  20  20  45     0    -138.897     0.155   0.000   0.000   0.200
 C5   C8 #8      C10 #10    H8       20  20   1   5     0    -167.534     0.037   0.000   0.000   0.361
 C5   C8 #8      C10 #10    H9       20  20   1   5     0      68.385     0.017   0.000   0.000   0.361
 C6   C1 #1      C4 #4      H4       20  20  20   5     0    -136.757     0.244  -0.057   0.000   0.307
 C6   C1 #1      C9 #9      N1       20  20   1  45     0      72.509     0.036   0.000   0.000   0.350
 C6   C1 #1      C9 #9      N2       20  20   1  45     0    -168.084     0.033   0.000   0.000   0.350
 C6   C5 #5      C4 #4      H4       20  20  20   5     0     138.515     0.233  -0.057   0.000   0.307
 C6   C5 #5      C8 #8      C7       20  20  20  20     4      16.883     0.000   0.000   0.000   0.000
 C6   C5 #5      C8 #8      C10      20  20  20   1     0     120.892     0.077  -0.063  -0.064   0.140
 C6   C5 #5      C8 #8      H7       20  20  20   5     0    -104.157     0.236  -0.057   0.000   0.307
 C6   C7 #7      C2 #2      C9       20  20   1   1     5     -29.101     0.183   0.000   0.000   0.350
 C6   C7 #7      C2 #2      H2       20  20   1   5     0    -162.076     0.074   0.000   0.000   0.361
 C6   C7 #7      C8 #8      C10      20  20  20   1     0    -119.471     0.075  -0.063  -0.064   0.140
 C6   C7 #7      C8 #8      H7       20  20  20   5     0     102.533     0.225  -0.057   0.000   0.307
 C6   C7 #7      N3 #13     O5       20  20  45  32     0      18.156     0.000   0.000   0.000   0.000
 C6   C7 #7      N3 #13     O6       20  20  45  32     0    -162.200     0.000   0.000   0.000   0.000
 C7   C2 #2      C3 #3      C10      20   1   1   1     5      43.901     0.038   0.200  -0.800   1.500
 C7   C2 #2      C3 #3      H3       20   1   1   5     0     172.779     0.011   0.000   0.000   0.300
 C7   C2 #2      C9 #9      N1       20   1   1  45     0     -73.123     0.034   0.000   0.000   0.300
 C7   C2 #2      C9 #9      N2       20   1   1  45     0     168.044     0.028   0.000   0.000   0.300
 C7   C6 #6      C1 #1      C9       20  20  20   1     5      32.040     0.105   0.000   0.000   0.236
 C7   C6 #6      C1 #1      H1       20  20  20   5     0     169.048     0.024  -0.057   0.000   0.307
 C7   C6 #6      C5 #5      C8       20  20  20  20     4     -16.948     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      H5       20  20  20   5     0    -145.851     0.182  -0.057   0.000   0.307
 C7   C8 #8      C5 #5      H5       20  20  20   5     0     143.125     0.202  -0.057   0.000   0.307
 C7   C8 #8      C10 #10    H8       20  20   1   5     0     -76.813     0.066   0.000   0.000   0.361
 C7   C8 #8      C10 #10    H9       20  20   1   5     0     159.105     0.098   0.000   0.000   0.361
 C8   C5 #5      C4 #4      H4       20  20  20   5     0    -131.865     0.269  -0.057   0.000   0.307
 C8   C5 #5      C6 #6      H6       20  20  20   5     0     110.470     0.270  -0.057   0.000   0.307
 C8   C7 #7      C2 #2      C9       20  20   1   1     0    -122.457     0.349   0.000   0.000   0.350
 C8   C7 #7      C2 #2      H2       20  20   1   5     0     104.568     0.305   0.000   0.000   0.361
 C8   C7 #7      C6 #6      H6       20  20  20   5     0    -107.427     0.255  -0.057   0.000   0.307
 C8   C7 #7      N3 #13     O5       20  20  45  32     0     123.025     0.000   0.000   0.000   0.000
 C8   C7 #7      N3 #13     O6       20  20  45  32     0     -57.332     0.000   0.000   0.000   0.000
 C8   C10 #10    C3 #3      H3       20   1   1   5     0     177.458     0.001   0.000   0.000   0.300
 C9   C1 #1      C4 #4      H4        1  20  20   5     0     119.632     0.425   0.067   0.081   0.347
 C9   C1 #1      C6 #6      H6        1  20  20   5     0    -114.036     0.426   0.067   0.081   0.347
 C9   C2 #2      C3 #3      C10       1   1   1   1     0     151.404     0.316   0.103   0.681   0.332
 C9   C2 #2      C3 #3      H3        1   1   1   5     0     -79.718    -0.169   0.639  -0.630   0.264
 C9   C2 #2      C7 #7      N3        1   1  20  45     0     103.606     0.289   0.000   0.000   0.350
 C10  C3 #3      C2 #2      H2        1   1   1   5     0     -78.226    -0.163   0.639  -0.630   0.264
 C10  C3 #3      C4 #4      H4        1   1  20   5     0      99.678     0.260   0.000   0.000   0.350
 C10  C8 #8      C5 #5      H5        1  20  20   5     0    -112.866     0.424   0.067   0.081   0.347
 C10  C8 #8      C7 #7      N3        1  20  20  45     0     118.287     0.200   0.000   0.000   0.200
 N1   C9 #9      C1 #1      H1       45   1  20   5     0     -61.016     0.000   0.000   0.000   0.350
 N1   C9 #9      C2 #2      H2       45   1   1   5     0      57.739     0.001   0.000   0.000   0.300
 N1   C9 #9      N2 #12     O3       45   1  45  32     0     -86.002     0.040   0.000   0.000   0.100
 N1   C9 #9      N2 #12     O4       45   1  45  32     0      96.069     0.066   0.000   0.000   0.100
 N2   C9 #9      C1 #1      H1       45   1  20   5     0      58.390     0.001   0.000   0.000   0.350
 N2   C9 #9      C2 #2      H2       45   1   1   5     0     -61.094     0.000   0.000   0.000   0.300
 N2   C9 #9      N1 #11     O1       45   1  45  32     0      90.600     0.052   0.000   0.000   0.100
 N2   C9 #9      N1 #11     O2       45   1  45  32     0     -90.932     0.052   0.000   0.000   0.100
 N3   C7 #7      C2 #2      H2       45  20   1   5     0     -29.368     0.181   0.000   0.000   0.350
 N3   C7 #7      C6 #6      H6       45  20  20   5     0      12.906     0.178   0.000   0.000   0.200
 N3   C7 #7      C8 #8      H7       45  20  20   5     0     -19.708     0.151   0.000   0.000   0.200
 H1   C1 #1      C4 #4      H4        5  20  20   5     0     -18.842     0.329   0.000   0.000   0.424
 H1   C1 #1      C6 #6      H6        5  20  20   5     0      22.972     0.288   0.000   0.000   0.424
 H2   C2 #2      C3 #3      H3        5   1   1   5     0      50.652    -0.578   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H4        5   1  20   5     0     -28.719     0.184   0.000   0.000   0.344
 H3   C3 #3      C10 #10    H8        5   1   1   5     0     -64.646    -0.924   0.284  -1.386   0.314
 H3   C3 #3      C10 #10    H9        5   1   1   5     0      60.125    -0.829   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H5        5  20  20   5     0      13.551     0.373   0.000   0.000   0.424
 H5   C5 #5      C6 #6      H6        5  20  20   5     0     -18.433     0.333   0.000   0.000   0.424
 H5   C5 #5      C8 #8      H7        5  20  20   5     0      22.085     0.297   0.000   0.000   0.424
 H7   C8 #8      C10 #10    H8        5  20   1   5     0      59.991     0.000   0.000   0.000   0.344
 H7   C8 #8      C10 #10    H9        5  20   1   5     0     -64.090     0.004   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =    12.0980


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -31.644    22.591    63.498   -40.906   -54.863     0.627

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C2 #2       2.863    1.558    2.623   -1.065    0.000  3.938  0.068 
 C6 #6      C3 #3       2.844    1.686    2.798   -1.112    0.000  3.938  0.068 
 C7 #7      C4 #4       2.606    4.242    6.179   -1.938    0.000  3.938  0.068 
 C8 #8      C1 #1       3.106    0.510    1.143   -0.632    0.000  3.938  0.068 
 C9 #9      C5 #5       3.241    0.235    0.715   -0.480    0.000  3.938  0.068 
 C9 #9      C8 #8       3.551   -0.020    0.246   -0.266    0.000  3.938  0.068 
 C10 #10    C1 #1       3.537   -0.015    0.258   -0.273    0.000  3.938  0.068 
 C10 #10    C6 #6       3.226    0.260    0.755   -0.496    0.000  3.938  0.068 
 C10 #10    C9 #9       3.678   -0.052    0.160   -0.212    0.000  3.938  0.068 
 N1 #11     C3 #3       3.809   -0.064    0.124   -0.187    0.000  3.984  0.070 
 N1 #11     C4 #4       3.810   -0.064    0.123   -0.187    0.000  3.984  0.070 
 N1 #11     C5 #5       4.277   -0.060    0.028   -0.088    0.000  3.984  0.070 
 N1 #11     C6 #6       3.033    0.888    1.705   -0.817    0.000  3.984  0.070 
 N1 #11     C7 #7       3.065    0.765    1.529   -0.763   15.409  3.984  0.070 
 N1 #11     C8 #8       4.487   -0.049    0.015   -0.064    0.000  3.984  0.070 
 N2 #12     C3 #3       2.943    1.323    2.315   -0.992    0.000  3.984  0.070 
 N2 #12     C4 #4       3.104    0.637    1.342   -0.705    0.000  3.984  0.070 
 N2 #12     C5 #5       4.329   -0.057    0.024   -0.081    0.000  3.984  0.070 
 N2 #12     C6 #6       3.799   -0.063    0.127   -0.190    0.000  3.984  0.070 
 N2 #12     C7 #7       3.809   -0.064    0.123   -0.187   12.441  3.984  0.070 
 N2 #12     C10 #10     4.427   -0.052    0.018   -0.070    0.000  3.984  0.070 
 N3 #13     C1 #1       3.694   -0.048    0.180   -0.228    0.000  3.984  0.070 
 N3 #13     C3 #3       3.686   -0.046    0.185   -0.232    0.000  3.984  0.070 
 N3 #13     C4 #4       4.083   -0.068    0.051   -0.119    0.000  3.984  0.070 
 N3 #13     C5 #5       3.445    0.059    0.419   -0.360    0.000  3.984  0.070 
 N3 #13     C9 #9       3.421    0.078    0.454   -0.376   27.542  3.984  0.070 
 N3 #13     C10 #10     3.534    0.004    0.309   -0.305    0.000  3.984  0.070 
 N3 #13     N1 #11      3.453    0.086    0.479   -0.393   60.580  4.028  0.072 
 O1 #14     C1 #1       3.582   -0.058    0.143   -0.201    0.000  3.795  0.069 
 O1 #14     C2 #2       2.798    1.339    2.331   -0.992    0.000  3.795  0.069 
 O1 #14     C3 #3       4.281   -0.048    0.014   -0.063    0.000  3.795  0.069 
 O1 #14     C6 #6       3.797   -0.069    0.068   -0.137    0.000  3.795  0.069 
 O1 #14     C7 #7       3.355    0.010    0.318   -0.308  -12.222  3.795  0.069 
 O1 #14     N2 #12      3.024    0.564    1.235   -0.671  -33.700  3.850  0.070 
 O1 #14     N3 #13      3.304    0.079    0.458   -0.379  -41.132  3.850  0.070 
 O2 #15     C1 #1       2.800    1.323    2.309   -0.986    0.000  3.795  0.069 
 O2 #15     C2 #2       3.593   -0.060    0.138   -0.197    0.000  3.795  0.069 
 O2 #15     C4 #4       4.314   -0.047    0.013   -0.059    0.000  3.795  0.069 
 O2 #15     C6 #6       3.339    0.019    0.337   -0.318    0.000  3.795  0.069 
 O2 #15     C7 #7       3.843   -0.068    0.059   -0.127  -10.689  3.795  0.069 
 O2 #15     N2 #12      3.028    0.550    1.214   -0.664  -33.647  3.850  0.070 
 O2 #15     N3 #13      4.204   -0.056    0.022   -0.079  -32.435  3.850  0.070 
 O3 #16     C1 #1       3.601   -0.060    0.134   -0.194    0.000  3.795  0.069 
 O3 #16     C2 #2       2.817    1.230    2.181   -0.951    0.000  3.795  0.069 
 O3 #16     C3 #3       3.262    0.074    0.443   -0.369    0.000  3.795  0.069 
 O3 #16     C4 #4       3.910   -0.067    0.047   -0.114    0.000  3.795  0.069 
 O3 #16     C7 #7       4.308   -0.047    0.013   -0.060   -9.548  3.795  0.069 
 O3 #16     N1 #11      2.986    0.682    1.408   -0.727  -34.114  3.850  0.070 
 O3 #16     O1 #14      3.202    0.010    0.349   -0.339   27.608  3.620  0.076 
 O3 #16     O2 #15      3.886   -0.065    0.030   -0.096   22.816  3.620  0.076 
 O4 #17     C1 #1       2.772    1.499    2.551   -1.052    0.000  3.795  0.069 
 O4 #17     C2 #2       3.560   -0.055    0.154   -0.210    0.000  3.795  0.069 
 O4 #17     C3 #3       3.662   -0.066    0.109   -0.174    0.000  3.795  0.069 
 O4 #17     C4 #4       3.373    0.001    0.299   -0.298    0.000  3.795  0.069 
 O4 #17     C6 #6       4.276   -0.048    0.015   -0.063    0.000  3.795  0.069 
 O4 #17     N1 #11      3.077    0.423    1.022   -0.600  -33.124  3.850  0.070 
 O4 #17     O1 #14      3.977   -0.060    0.022   -0.082   22.297  3.620  0.076 
 O4 #17     O2 #15      3.326   -0.044    0.221   -0.265   26.597  3.620  0.076 
 O5 #18     C1 #1       3.960   -0.065    0.040   -0.104    0.000  3.795  0.069 
 O5 #18     C2 #2       3.397   -0.010    0.274   -0.284    0.000  3.795  0.069 
 O5 #18     C5 #5       4.010   -0.062    0.034   -0.096    0.000  3.795  0.069 
 O5 #18     C6 #6       2.832    1.146    2.063   -0.917    0.000  3.795  0.069 
 O5 #18     C8 #8       3.510   -0.046    0.184   -0.230    0.000  3.795  0.069 
 O5 #18     C9 #9       3.773   -0.069    0.074   -0.143  -21.696  3.795  0.069 
 O5 #18     N1 #11      3.373    0.028    0.359   -0.331  -40.346  3.850  0.070 
 O5 #18     O1 #14      3.248   -0.015    0.295   -0.310   27.230  3.620  0.076 
 O5 #18     O2 #15      3.818   -0.069    0.038   -0.108   23.215  3.620  0.076 
 O6 #19     C2 #2       3.115    0.254    0.752   -0.498    0.000  3.795  0.069 
 O6 #19     C3 #3       4.092   -0.058    0.026   -0.084    0.000  3.795  0.069 
 O6 #19     C5 #5       4.229   -0.051    0.017   -0.068    0.000  3.795  0.069 
 O6 #19     C6 #6       3.694   -0.067    0.097   -0.165    0.000  3.795  0.069 
 O6 #19     C8 #8       2.997    0.509    1.148   -0.639    0.000  3.795  0.069 
 O6 #19     C9 #9       4.265   -0.049    0.015   -0.064  -19.226  3.795  0.069 
 O6 #19     C10 #10     3.640   -0.064    0.117   -0.181    0.000  3.795  0.069 
 O6 #19     N1 #11      4.367   -0.048    0.013   -0.061  -31.265  3.850  0.070 
 O6 #19     O1 #14      3.964   -0.061    0.023   -0.084   22.368  3.620  0.076 
 H1 #20     C2 #2       3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H1 #20     C3 #3       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H1 #20     C5 #5       2.840    0.209    0.470   -0.261    0.000  3.599  0.028 
 H1 #20     C7 #7       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H1 #20     N1 #11      2.982    0.122    0.334   -0.212    0.000  3.667  0.028 
 H1 #20     N2 #12      2.960    0.141    0.364   -0.223    0.000  3.667  0.028 
 H1 #20     O2 #15      2.800    0.096    0.325   -0.229    0.000  3.368  0.034 
 H1 #20     O4 #17      2.752    0.139    0.395   -0.256    0.000  3.368  0.034 
 H2 #21     C1 #1       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2 #21     C4 #4       3.396   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H2 #21     C5 #5       3.857   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H2 #21     C6 #6       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H2 #21     C8 #8       3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H2 #21     C10 #10     2.871    0.176    0.419   -0.244    0.000  3.599  0.028 
 H2 #21     N1 #11      2.922    0.176    0.419   -0.242    0.000  3.667  0.028 
 H2 #21     N2 #12      2.929    0.169    0.408   -0.238    0.000  3.667  0.028 
 H2 #21     N3 #13      2.766    0.401    0.746   -0.345    0.000  3.667  0.028 
 H2 #21     O1 #14      2.718    0.175    0.453   -0.277    0.000  3.368  0.034 
 H2 #21     O3 #16      2.753    0.138    0.393   -0.256    0.000  3.368  0.034 
 H2 #21     O5 #18      3.665   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H2 #21     O6 #19      2.918    0.026    0.202   -0.175    0.000  3.368  0.034 
 H3 #22     C1 #1       3.184    0.004    0.128   -0.125    0.000  3.599  0.028 
 H3 #22     C5 #5       3.398   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H3 #22     C6 #6       3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H3 #22     C7 #7       3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H3 #22     C8 #8       3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H3 #22     C9 #9       2.887    0.159    0.394   -0.235    0.000  3.599  0.028 
 H3 #22     N2 #12      2.839    0.278    0.569   -0.291    0.000  3.667  0.028 
 H3 #22     O3 #16      2.883    0.043    0.232   -0.190    0.000  3.368  0.034 
 H3 #22     O4 #17      3.488   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H3 #22     H2 #21      2.612    0.006    0.106   -0.100    0.000  2.970  0.022 
 H4 #23     C2 #2       3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H4 #23     C6 #6       3.099    0.028    0.176   -0.149    0.000  3.599  0.028 
 H4 #23     C7 #7       3.688   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H4 #23     C8 #8       3.337   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H4 #23     C9 #9       3.263   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H4 #23     C10 #10     3.099    0.028    0.176   -0.148    0.000  3.599  0.028 
 H4 #23     N2 #12      3.544   -0.027    0.043   -0.069    0.000  3.667  0.028 
 H4 #23     O4 #17      3.482   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H4 #23     H1 #20      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H4 #23     H3 #22      2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H5 #24     C1 #1       2.927    0.124    0.338   -0.215    0.000  3.599  0.028 
 H5 #24     C3 #3       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H5 #24     C7 #7       3.131    0.017    0.156   -0.139    0.000  3.599  0.028 
 H5 #24     C10 #10     3.203    0.000    0.120   -0.120    0.000  3.599  0.028 
 H5 #24     H4 #23      2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H6 #25     C2 #2       3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H6 #25     C4 #4       3.137    0.016    0.153   -0.137    0.000  3.599  0.028 
 H6 #25     C8 #8       2.922    0.128    0.346   -0.217    0.000  3.599  0.028 
 H6 #25     C9 #9       3.229   -0.005    0.108   -0.114    0.000  3.599  0.028 
 H6 #25     N1 #11      3.438   -0.022    0.063   -0.084    0.000  3.667  0.028 
 H6 #25     N3 #13      2.888    0.214    0.475   -0.261    0.000  3.667  0.028 
 H6 #25     O2 #15      3.427   -0.034    0.028   -0.062    0.000  3.368  0.034 
 H6 #25     O5 #18      2.677    0.228    0.533   -0.305    0.000  3.368  0.034 
 H6 #25     H1 #20      2.651   -0.002    0.089   -0.090    0.000  2.970  0.022 
 H6 #25     H5 #24      2.612    0.006    0.106   -0.100    0.000  2.970  0.022 
 H7 #26     C2 #2       3.483   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #26     C3 #3       3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H7 #26     C4 #4       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7 #26     C6 #6       2.853    0.194    0.447   -0.253    0.000  3.599  0.028 
 H7 #26     N3 #13      2.794    0.349    0.672   -0.323    0.000  3.667  0.028 
 H7 #26     O5 #18      3.641   -0.029    0.013   -0.041    0.000  3.368  0.034 
 H7 #26     O6 #19      3.006   -0.003    0.142   -0.145    0.000  3.368  0.034 
 H7 #26     H5 #24      2.659   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H8 #27     C2 #2       2.718    0.399    0.745   -0.346    0.000  3.599  0.028 
 H8 #27     C4 #4       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H8 #27     C5 #5       3.394   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H8 #27     C7 #7       2.823    0.230    0.501   -0.271    0.000  3.599  0.028 
 H8 #27     N3 #13      3.564   -0.027    0.040   -0.067    0.000  3.667  0.028 
 H8 #27     O6 #19      3.304   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H8 #27     H2 #21      2.723   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H8 #27     H3 #22      2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H8 #27     H7 #26      2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H9 #28     C2 #2       3.430   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H9 #28     C4 #4       2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H9 #28     C5 #5       2.716    0.403    0.751   -0.348    0.000  3.599  0.028 
 H9 #28     C7 #7       3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H9 #28     H3 #22      2.628    0.003    0.098   -0.096    0.000  2.970  0.022 
 H9 #28     H4 #23      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9 #28     H7 #26      2.697   -0.009    0.072   -0.081    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUJYUB10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2         6    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7         1    C6 #8        37
 C7 #9         3    C8 #10        1    N1 #11       58    N2 #12        9
 H1 #13       21    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       -O-    C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CR     C6 #8       CB  
 C7 #9       C=N    C8 #10      CR     N1 #11      NPD+   N2 #12      N=C 
 H1 #13      HO     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    O1 #2     -0.337    C1 #3     -0.150    C2 #4     -0.150
 C3 #5     -0.150    C4 #6      0.211    C5 #7      0.488    C6 #8      0.447
 C7 #9      0.505    C8 #10     0.230    N1 #11    -0.210    N2 #12    -0.513
 H1 #13     0.400    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    N1 #11     1.000    N2 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     77.34274
 
 Bond Stretching          2.45901
 Angle Bending            6.13743
 Out-of-Plane Bending     0.01622
 Stretch-Bend             1.22850
 Bond Torsion
     Rotatable Bonds      7.92802
     Ring Bonds           0.09456
     Total Torsion        8.02258
 Nonbonded
     vdW Repulsion       51.89356
     vdW Attraction     -25.25158
     Net vdW             26.64198
 Electrostatic           32.83702
 
     RMS gradient =  1.42E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C7 #9         15    3     0      1.759    1.748    0.011     0.029     3.536
 S1 #1      C8 #10        15    1     0      1.807    1.805    0.002     0.001     2.893
 O1 #2      N2 #12         6    9     0      1.399    1.395    0.004     0.005     4.491
 O1 #2      H1 #13         6   21     0      0.978    0.972    0.006     0.017     7.794
 C1 #3      C2 #4         37   37     0      1.389    1.374    0.015     0.082     5.573
 C1 #3      C6 #8         37   37     0      1.402    1.374    0.028     0.306     5.573
 C1 #3      H2 #14        37    5     0      1.089    1.084    0.005     0.010     5.306
 C2 #4      C3 #5         37   37     0      1.385    1.374    0.011     0.050     5.573
 C2 #4      H3 #15        37    5     0      1.090    1.084    0.006     0.012     5.306
 C3 #5      C4 #6         37   37     0      1.389    1.374    0.015     0.089     5.573
 C3 #5      H4 #16        37    5     0      1.089    1.084    0.005     0.009     5.306
 C4 #6      N1 #11        37   58     0      1.355    1.326    0.029     0.438     7.432
 C4 #6      H5 #17        37    5     0      1.087    1.084    0.003     0.005     5.306
 C5 #7      N1 #11         1   58     0      1.478    1.451    0.027     0.222     4.329
 C5 #7      H6 #18         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #7      H7 #19         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #7      H8 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #8      C7 #9         37    3     1      1.490    1.457    0.033     0.338     4.488
 C6 #8      N1 #11        37   58     0      1.365    1.326    0.039     0.762     7.432
 C7 #9      N2 #12         3    9     0      1.301    1.290    0.011     0.085    10.077
 C8 #10     H9 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #10     H10 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #10     H11 #23        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.4590


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C8     3   15    1    0     100.175     97.326      2.849      0.231      1.325
 N2   O1 #2      H1     9    6   21    0     104.010    101.592      2.418      0.141      1.115
 C2   C1 #3      C6    37   37   37    0     119.987    119.977      0.010      0.000      0.669
 C2   C1 #3      H2    37   37    5    0     119.023    120.571     -1.548      0.030      0.563
 C6   C1 #3      H2    37   37    5    0     120.977    120.571      0.406      0.002      0.563
 C1   C2 #4      C3    37   37   37    0     119.120    119.977     -0.857      0.011      0.669
 C1   C2 #4      H3    37   37    5    0     120.390    120.571     -0.181      0.000      0.563
 C3   C2 #4      H3    37   37    5    0     120.486    120.571     -0.085      0.000      0.563
 C2   C3 #5      C4    37   37   37    0     119.520    119.977     -0.457      0.003      0.669
 C2   C3 #5      H4    37   37    5    0     120.180    120.571     -0.391      0.002      0.563
 C4   C3 #5      H4    37   37    5    0     120.300    120.571     -0.271      0.001      0.563
 C3   C4 #6      N1    37   37   58    0     121.318    120.052      1.266      0.035      1.014
 C3   C4 #6      H5    37   37    5    0     120.882    120.571      0.311      0.001      0.563
 N1   C4 #6      H5    58   37    5    0     117.800    113.316      4.484      0.298      0.699
 N1   C5 #7      H6    58    1    5    0     109.372    105.481      3.891      0.242      0.750
 N1   C5 #7      H7    58    1    5    0     108.098    105.481      2.617      0.111      0.750
 N1   C5 #7      H8    58    1    5    0     109.350    105.481      3.869      0.239      0.750
 H6   C5 #7      H7     5    1    5    0     112.692    108.836      3.856      0.164      0.516
 H6   C5 #7      H8     5    1    5    0     107.890    108.836     -0.946      0.010      0.516
 H7   C5 #7      H8     5    1    5    0     109.404    108.836      0.568      0.004      0.516
 C1   C6 #8      C7    37   37    3    1     120.475    114.475      6.000      0.603      0.798
 C1   C6 #8      N1    37   37   58    0     119.884    120.052     -0.168      0.001      1.014
 C7   C6 #8      N1     3   37   58    1     119.580    111.566      8.014      1.507      1.134
 S1   C7 #9      C6    15    3   37    1     115.468    113.305      2.163      0.105      1.037
 S1   C7 #9      N2    15    3    9    0     125.877    119.679      6.198      0.835      1.036
 C6   C7 #9      N2    37    3    9    1     118.654    119.569     -0.915      0.018      0.997
 S1   C8 #10     H9    15    1    5    0     109.064    109.609     -0.545      0.004      0.576
 S1   C8 #10     H10   15    1    5    0     110.393    109.609      0.784      0.008      0.576
 S1   C8 #10     H11   15    1    5    0     111.414    109.609      1.805      0.041      0.576
 H9   C8 #10     H10    5    1    5    0     108.435    108.836     -0.401      0.002      0.516
 H9   C8 #10     H11    5    1    5    0     108.185    108.836     -0.651      0.005      0.516
 H10  C8 #10     H11    5    1    5    0     109.275    108.836      0.439      0.002      0.516
 C4   N1 #11     C5    37   58    1    0     118.025    119.236     -1.211      0.033      1.003
 C4   N1 #11     C6    37   58   37    0     120.165    122.710     -2.545      0.144      0.996
 C5   N1 #11     C6     1   58   37    0     121.808    119.236      2.572      0.143      1.003
 O1   N2 #12     C7     6    9    3    0     112.791    106.872      5.919      1.162      1.579

     TOTAL ANGLE STRAIN ENERGY =     6.1374


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C8     3   15    1    0     100.175      2.849      0.011      0.023      0.300
 C8   S1 #1      C7     1   15    3    0     100.175      2.849      0.002      0.004      0.300
 N2   O1 #2      H1     9    6   21    0     104.010      2.418      0.004      0.007      0.300
 H1   O1 #2      N2    21    6    9    0     104.010      2.418      0.006      0.003      0.100
 C2   C1 #3      C6    37   37   37    0     119.987      0.010      0.015      0.000     -0.411
 C6   C1 #3      C2    37   37   37    0     119.987      0.010      0.028      0.000     -0.411
 C2   C1 #3      H2    37   37    5    0     119.023     -1.548      0.015     -0.014      0.250
 H2   C1 #3      C2     5   37   37    0     119.023     -1.548      0.005     -0.006      0.279
 C6   C1 #3      H2    37   37    5    0     120.977      0.406      0.028      0.007      0.250
 H2   C1 #3      C6     5   37   37    0     120.977      0.406      0.005      0.001      0.279
 C1   C2 #4      C3    37   37   37    0     119.120     -0.857      0.015      0.013     -0.411
 C3   C2 #4      C1    37   37   37    0     119.120     -0.857      0.011      0.010     -0.411
 C1   C2 #4      H3    37   37    5    0     120.390     -0.181      0.015     -0.002      0.250
 H3   C2 #4      C1     5   37   37    0     120.390     -0.181      0.006     -0.001      0.279
 C3   C2 #4      H3    37   37    5    0     120.486     -0.085      0.011     -0.001      0.250
 H3   C2 #4      C3     5   37   37    0     120.486     -0.085      0.006      0.000      0.279
 C2   C3 #5      C4    37   37   37    0     119.520     -0.457      0.011      0.005     -0.411
 C4   C3 #5      C2    37   37   37    0     119.520     -0.457      0.015      0.007     -0.411
 C2   C3 #5      H4    37   37    5    0     120.180     -0.391      0.011     -0.003      0.250
 H4   C3 #5      C2     5   37   37    0     120.180     -0.391      0.005     -0.001      0.279
 C4   C3 #5      H4    37   37    5    0     120.300     -0.271      0.015     -0.003      0.250
 H4   C3 #5      C4     5   37   37    0     120.300     -0.271      0.005     -0.001      0.279
 C3   C4 #6      N1    37   37   58    0     121.318      1.266      0.015      0.014      0.300
 N1   C4 #6      C3    58   37   37    0     121.318      1.266      0.029      0.028      0.300
 C3   C4 #6      H5    37   37    5    0     120.882      0.311      0.015      0.003      0.250
 H5   C4 #6      C3     5   37   37    0     120.882      0.311      0.003      0.001      0.279
 N1   C4 #6      H5    58   37    5    0     117.800      4.484      0.029      0.100      0.300
 H5   C4 #6      N1     5   37   58    0     117.800      4.484      0.003      0.004      0.100
 N1   C5 #7      H6    58    1    5    0     109.372      3.891      0.027      0.080      0.300
 H6   C5 #7      N1     5    1   58    0     109.372      3.891     -0.001     -0.001      0.100
 N1   C5 #7      H7    58    1    5    0     108.098      2.617      0.027      0.054      0.300
 H7   C5 #7      N1     5    1   58    0     108.098      2.617     -0.001      0.000      0.100
 N1   C5 #7      H8    58    1    5    0     109.350      3.869      0.027      0.080      0.300
 H8   C5 #7      N1     5    1   58    0     109.350      3.869      0.001      0.001      0.100
 H6   C5 #7      H7     5    1    5    0     112.692      3.856     -0.001     -0.001      0.115
 H7   C5 #7      H6     5    1    5    0     112.692      3.856     -0.001     -0.001      0.115
 H6   C5 #7      H8     5    1    5    0     107.890     -0.946     -0.001      0.000      0.115
 H8   C5 #7      H6     5    1    5    0     107.890     -0.946      0.001      0.000      0.115
 H7   C5 #7      H8     5    1    5    0     109.404      0.568     -0.001      0.000      0.115
 H8   C5 #7      H7     5    1    5    0     109.404      0.568      0.001      0.000      0.115
 C1   C6 #8      C7    37   37    3    1     120.475      6.000      0.028      0.093      0.217
 C7   C6 #8      C1     3   37   37    1     120.475      6.000      0.033      0.090      0.179
 C1   C6 #8      N1    37   37   58    0     119.884     -0.168      0.028     -0.004      0.300
 N1   C6 #8      C1    58   37   37    0     119.884     -0.168      0.039     -0.005      0.300
 C7   C6 #8      N1     3   37   58    1     119.580      8.014      0.033      0.202      0.300
 N1   C6 #8      C7    58   37    3    1     119.580      8.014      0.039      0.237      0.300
 S1   C7 #9      C6    15    3   37    2     115.468      2.163      0.011      0.030      0.500
 C6   C7 #9      S1    37    3   15    2     115.468      2.163      0.033      0.054      0.300
 S1   C7 #9      N2    15    3    9    0     125.877      6.198      0.011      0.085      0.500
 N2   C7 #9      S1     9    3   15    0     125.877      6.198      0.011      0.051      0.300
 C6   C7 #9      N2    37    3    9    2     118.654     -0.915      0.033     -0.023      0.300
 N2   C7 #9      C6     9    3   37    2     118.654     -0.915      0.011     -0.008      0.300
 S1   C8 #10     H9    15    1    5    0     109.064     -0.545      0.002     -0.001      0.255
 H9   C8 #10     S1     5    1   15    0     109.064     -0.545      0.000      0.000      0.018
 S1   C8 #10     H10   15    1    5    0     110.393      0.784      0.002      0.001      0.255
 H10  C8 #10     S1     5    1   15    0     110.393      0.784      0.000      0.000      0.018
 S1   C8 #10     H11   15    1    5    0     111.414      1.805      0.002      0.002      0.255
 H11  C8 #10     S1     5    1   15    0     111.414      1.805     -0.001      0.000      0.018
 H9   C8 #10     H10    5    1    5    0     108.435     -0.401      0.000      0.000      0.115
 H10  C8 #10     H9     5    1    5    0     108.435     -0.401      0.000      0.000      0.115
 H9   C8 #10     H11    5    1    5    0     108.185     -0.651      0.000      0.000      0.115
 H11  C8 #10     H9     5    1    5    0     108.185     -0.651     -0.001      0.000      0.115
 H10  C8 #10     H11    5    1    5    0     109.275      0.439      0.000      0.000      0.115
 H11  C8 #10     H10    5    1    5    0     109.275      0.439     -0.001      0.000      0.115
 C4   N1 #11     C5    37   58    1    0     118.025     -1.211      0.029     -0.027      0.300
 C5   N1 #11     C4     1   58   37    0     118.025     -1.211      0.027     -0.025      0.300
 C4   N1 #11     C6    37   58   37    0     120.165     -2.545      0.029     -0.056      0.300
 C6   N1 #11     C4    37   58   37    0     120.165     -2.545      0.039     -0.075      0.300
 C5   N1 #11     C6     1   58   37    0     121.808      2.572      0.027      0.053      0.300
 C6   N1 #11     C5    37   58    1    0     121.808      2.572      0.039      0.076      0.300
 O1   N2 #12     C7     6    9    3    0     112.791      5.919      0.004      0.017      0.300
 C7   N2 #12     O1     3    9    6    0     112.791      5.919      0.011      0.049      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2285


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   H2 #14        37 37 37  5        -1.133       0.000      0.015
 C2   C1   H2   C6 #8         37 37  5 37         1.122       0.000      0.015
 C6   C1   H2   C2 #4         37 37  5 37        -1.144       0.000      0.015
 C1   C2   C3   H3 #15        37 37 37  5         0.661       0.000      0.015
 C1   C2   H3   C3 #5         37 37  5 37        -0.669       0.000      0.015
 C3   C2   H3   C1 #3         37 37  5 37         0.670       0.000      0.015
 C2   C3   C4   H4 #16        37 37 37  5         0.254       0.000      0.015
 C2   C3   H4   C4 #6         37 37  5 37        -0.255       0.000      0.015
 C4   C3   H4   C2 #4         37 37  5 37         0.256       0.000      0.015
 C3   C4   N1   H5 #17        37 37 58  5        -0.063       0.000      0.035
 C3   C4   H5   N1 #11        37 37  5 58         0.063       0.000      0.035
 N1   C4   H5   C3 #5         58 37  5 37        -0.061       0.000      0.035
 C1   C6   C7   N1 #11        37 37  3 58         2.466       0.005      0.035
 C1   C6   N1   C7 #9         37 37 58  3        -2.452       0.005      0.035
 C7   C6   N1   C1 #3          3 37 58 37         2.444       0.005      0.035
 S1   C7   C6   N2 #12        15  3 37  9        -0.165       0.000      0.130
 S1   C7   N2   C6 #8         15  3  9 37         0.183       0.000      0.130
 C6   C7   N2   S1 #1         37  3  9 15        -0.169       0.000      0.130
 C4   N1   C5   C6 #8         37 58  1 37         0.435       0.000      0.025
 C4   N1   C6   C5 #7         37 58 37  1        -0.444       0.000      0.025
 C5   N1   C6   C4 #6          1 58 37 37         0.452       0.000      0.025

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0162


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C7 #9      C6 #8      C1       15   3  37  37     1      48.089     1.385   0.000   2.500   0.000
 S1   C7 #9      C6 #8      N1       15   3  37  58     1    -134.747     1.261   0.000   2.500   0.000
 S1   C7 #9      N2 #12     O1       15   3   9   6     0      -1.349     0.009   0.000  16.000   0.000
 O1   N2 #12     C7 #9      C6        6   9   3  37     0     178.442     0.012   0.000  16.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0       0.266     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H4       37  37  37   5     0    -179.440     0.001   0.000   7.000   0.000
 C1   C6 #8      C7 #9      N2       37  37   3   9     1    -131.723     1.393   0.000   2.500   0.000
 C1   C6 #8      N1 #11     C4       37  37  58  37     0       0.481     0.000   0.000   6.000   0.000
 C1   C6 #8      N1 #11     C5       37  37  58   1     0    -178.997     0.002   0.000   6.000   0.000
 C2   C1 #3      C6 #8      C7       37  37  37   3     0     177.409     0.014   0.000   7.000   0.000
 C2   C1 #3      C6 #8      N1       37  37  37  58     0       0.253     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      N1       37  37  37  58     0       0.471     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H5       37  37  37   5     0    -179.603     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0      -0.619     0.001   0.000   7.000   0.000
 C3   C2 #4      C1 #3      H2       37  37  37   5     0     178.086     0.008   0.000   7.000   0.000
 C3   C4 #6      N1 #11     C5       37  37  58   1     0     178.648     0.003   0.000   6.000   0.000
 C3   C4 #6      N1 #11     C6       37  37  58  37     0      -0.849     0.001   0.000   6.000   0.000
 C4   C3 #5      C2 #4      H3       37  37  37   5     0     179.499     0.001   0.000   7.000   0.000
 C4   N1 #11     C5 #7      H6       37  58   1   5     0    -136.480     0.000   0.000   0.000   0.000
 C4   N1 #11     C5 #7      H7       37  58   1   5     0     100.487     0.000   0.000   0.000   0.000
 C4   N1 #11     C5 #7      H8       37  58   1   5     0     -18.538     0.000   0.000   0.000   0.000
 C4   N1 #11     C6 #8      C7       37  58  37   3     0    -176.700     0.020   0.000   6.000   0.000
 C5   N1 #11     C4 #6      H5        1  58  37   5     0      -1.280     0.003   0.000   6.000   0.000
 C5   N1 #11     C6 #8      C7        1  58  37   3     0       3.823     0.027   0.000   6.000   0.000
 C6   C1 #3      C2 #4      H3       37  37  37   5     0    -179.852     0.000   0.000   7.000   0.000
 C6   C7 #9      S1 #1      C8       37   3  15   1     2     114.137     1.185   0.000   1.423   0.000
 C6   N1 #11     C4 #6      H5       37  58  37   5     0     179.223     0.001   0.000   6.000   0.000
 C6   N1 #11     C5 #7      H6       37  58   1   5     0      43.008     0.000   0.000   0.000   0.000
 C6   N1 #11     C5 #7      H7       37  58   1   5     0     -80.025     0.000   0.000   0.000   0.000
 C6   N1 #11     C5 #7      H8       37  58   1   5     0     160.950     0.000   0.000   0.000   0.000
 C7   S1 #1      C8 #10     H9        3  15   1   5     0    -170.866     0.022   0.000   0.000   0.400
 C7   S1 #1      C8 #10     H10       3  15   1   5     0     -51.827     0.018   0.000   0.000   0.400
 C7   S1 #1      C8 #10     H11       3  15   1   5     0      69.780     0.026   0.000   0.000   0.400
 C7   C6 #8      C1 #3      H2        3  37  37   5     0      -1.270     0.003   0.000   7.000   0.000
 C7   N2 #12     O1 #2      H1        3   9   6  21     0    -167.836     0.160   0.000   3.600   0.000
 C8   S1 #1      C7 #9      N2        1  15   3   9     0     -66.066     1.189   0.000   1.423   0.000
 N1   C4 #6      C3 #5      H4       58  37  37   5     0    -179.823     0.000   0.000   7.000   0.000
 N1   C6 #8      C1 #3      H2       58  37  37   5     0    -178.426     0.005   0.000   7.000   0.000
 N1   C6 #8      C7 #9      N2       58  37   3   9     1      45.441     1.269   0.000   2.500   0.000
 H2   C1 #3      C2 #4      H3        5  37  37   5     0      -1.148     0.003   0.000   7.000   0.000
 H3   C2 #4      C3 #5      H4        5  37  37   5     0      -0.207     0.000   0.000   7.000   0.000
 H4   C3 #5      C4 #6      H5        5  37  37   5     0       0.103     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.0226


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    67.407    26.642    51.894   -25.252    32.837     7.928

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       2.877    3.577    5.725   -2.148   10.639  4.057  0.117 
 C1 #3      S1 #1       3.189    2.309    4.122   -1.813    4.279  4.286  0.134 
 C2 #4      S1 #1       4.520   -0.121    0.067   -0.189    4.044  4.286  0.134 
 C4 #6      S1 #1       5.008   -0.079    0.017   -0.096   -5.139  4.286  0.134 
 C4 #6      C1 #3       2.745    4.692    6.765   -2.073   -2.820  4.193  0.068 
 C5 #7      S1 #1       4.355   -0.120    0.075   -0.196  -13.647  4.180  0.128 
 C5 #7      O1 #2       4.001   -0.061    0.032   -0.092  -13.481  3.771  0.068 
 C5 #7      C1 #3       3.768   -0.044    0.178   -0.222   -4.775  4.075  0.067 
 C5 #7      C2 #4       4.254   -0.062    0.038   -0.100   -5.647  4.075  0.067 
 C5 #7      C3 #5       3.727   -0.035    0.203   -0.238   -4.826  4.075  0.067 
 C6 #8      O1 #2       3.645   -0.042    0.164   -0.207  -10.158  3.936  0.063 
 C6 #8      C3 #5       2.764    4.410    6.398   -1.988   -5.938  4.193  0.068 
 C7 #9      C2 #4       3.784   -0.044    0.180   -0.224   -4.919  4.095  0.067 
 C7 #9      C3 #5       4.253   -0.063    0.041   -0.104   -5.843  4.095  0.067 
 C7 #9      C4 #6       3.718   -0.028    0.224   -0.251    7.039  4.095  0.067 
 C7 #9      C5 #7       2.882    1.546    2.606   -1.060   20.927  3.961  0.068 
 C8 #10     O1 #2       3.089    0.260    0.757   -0.497   -8.200  3.771  0.068 
 C8 #10     C1 #3       4.584   -0.047    0.014   -0.061   -2.472  4.075  0.067 
 C8 #10     C5 #7       4.435   -0.048    0.014   -0.062    8.310  3.938  0.068 
 C8 #10     C6 #8       3.784   -0.047    0.169   -0.216    6.681  4.075  0.067 
 N1 #11     S1 #1       3.888   -0.107    0.231   -0.337    4.927  4.092  0.121 
 N1 #11     C2 #4       2.777    2.325    3.628   -1.303    2.775  3.975  0.064 
 N2 #12     C1 #3       3.547    0.011    0.308   -0.297    5.327  4.015  0.066 
 N2 #12     C4 #6       4.228   -0.061    0.034   -0.095   -8.403  4.015  0.066 
 N2 #12     C5 #7       2.824    1.510    2.569   -1.059  -28.927  3.867  0.069 
 N2 #12     C8 #10      3.289    0.105    0.502   -0.397   -8.800  3.867  0.069 
 N2 #12     N1 #11      2.930    0.591    1.286   -0.695    9.004  3.736  0.072 
 H1 #13     C7 #9       3.023   -0.018    0.098   -0.116   16.364  3.299  0.033 
 H2 #14     S1 #1       2.917    0.790    1.401   -0.611   -6.228  3.929  0.044 
 H2 #14     C3 #5       3.375    0.000    0.105   -0.105   -1.636  3.793  0.025 
 H2 #14     C4 #6       3.834   -0.024    0.021   -0.046    2.706  3.793  0.025 
 H2 #14     C7 #9       2.742    0.394    0.734   -0.340    6.756  3.633  0.027 
 H2 #14     N1 #11      3.387   -0.033    0.036   -0.068   -2.283  3.409  0.033 
 H3 #15     C4 #6       3.390   -0.003    0.099   -0.102    2.292  3.793  0.025 
 H3 #15     C6 #8       3.408   -0.005    0.093   -0.099    4.831  3.793  0.025 
 H3 #15     H2 #14      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H4 #16     C1 #3       3.383   -0.002    0.102   -0.104   -1.632  3.793  0.025 
 H4 #16     C6 #8       3.852   -0.024    0.020   -0.044    5.708  3.793  0.025 
 H4 #16     N1 #11      3.374   -0.033    0.037   -0.070   -2.291  3.409  0.033 
 H4 #16     H3 #15      2.485    0.051    0.189   -0.137    2.210  2.970  0.022 
 H5 #17     C1 #3       3.833   -0.024    0.021   -0.046   -1.924  3.793  0.025 
 H5 #17     C2 #4       3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H5 #17     C5 #7       2.580    0.760    1.242   -0.482    6.931  3.599  0.028 
 H5 #17     C6 #8       3.329    0.008    0.123   -0.115    4.944  3.793  0.025 
 H5 #17     H4 #16      2.497    0.046    0.179   -0.133    2.200  2.970  0.022 
 H6 #18     S1 #1       3.822   -0.043    0.063   -0.107    0.000  3.929  0.044 
 H6 #18     O1 #2       3.561   -0.031    0.015   -0.045    0.000  3.325  0.035 
 H6 #18     C1 #3       4.036   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H6 #18     C4 #6       3.228    0.037    0.177   -0.140    0.000  3.793  0.025 
 H6 #18     C6 #8       2.686    0.765    1.222   -0.457    0.000  3.793  0.025 
 H6 #18     C7 #9       2.642    0.631    1.062   -0.431    0.000  3.633  0.027 
 H6 #18     C8 #10      3.539   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H6 #18     N2 #12      2.643    0.425    0.802   -0.377    0.000  3.489  0.031 
 H7 #19     C4 #6       2.998    0.179    0.405   -0.226    0.000  3.793  0.025 
 H7 #19     C6 #8       2.906    0.286    0.562   -0.276    0.000  3.793  0.025 
 H7 #19     C7 #9       3.073    0.050    0.213   -0.163    0.000  3.633  0.027 
 H7 #19     N2 #12      2.575    0.597    1.043   -0.445    0.000  3.489  0.031 
 H7 #19     H5 #17      3.102   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H8 #20     C3 #5       3.887   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H8 #20     C4 #6       2.509    1.545    2.249   -0.704    0.000  3.793  0.025 
 H8 #20     C6 #8       3.351    0.004    0.114   -0.110    0.000  3.793  0.025 
 H8 #20     H5 #17      2.204    0.385    0.683   -0.297    0.000  2.970  0.022 
 H9 #21     C7 #9       3.704   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H10 #22    O1 #2       3.548   -0.031    0.015   -0.046    0.000  3.325  0.035 
 H10 #22    C5 #7       3.800   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H10 #22    C6 #8       3.575   -0.020    0.052   -0.072    0.000  3.793  0.025 
 H10 #22    C7 #9       2.845    0.231    0.499   -0.268    0.000  3.633  0.027 
 H10 #22    N2 #12      3.424   -0.031    0.040   -0.070    0.000  3.489  0.031 
 H10 #22    H6 #18      2.830   -0.019    0.040   -0.059    0.000  2.970  0.022 
 H11 #23    O1 #2       2.537    0.435    0.843   -0.407    0.000  3.325  0.035 
 H11 #23    C7 #9       3.024    0.075    0.255   -0.181    0.000  3.633  0.027 
 H11 #23    N2 #12      3.137   -0.007    0.117   -0.125    0.000  3.489  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CULGEV10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    N1 #2        43    O1 #3        32    O2 #4        32
 O3 #5         6    C1 #6        22    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   N1 #2       NSO2   O1 #3       O2S    O2 #4       O2S 
 O3 #5       OR     C1 #6       CR3R   C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    N1 #2     -0.452    O1 #3     -0.650    O2 #4     -0.650
 O3 #5     -0.065    C1 #6      0.311    C2 #7     -0.032    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.150
 C8 #13     0.105    H1 #14     0.100    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.150    H6 #19     0.150    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.39875
 
 Bond Stretching          1.82964
 Angle Bending            2.73535
 Out-of-Plane Bending     0.00197
 Stretch-Bend            -0.76886
 Bond Torsion
     Rotatable Bonds      2.12730
     Ring Bonds           1.72664
     Total Torsion        3.85395
 Nonbonded
     vdW Repulsion       33.84077
     vdW Attraction     -17.75410
     Net vdW             16.08667
 Electrostatic          -17.33997
 
     RMS gradient =  2.75E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #2         18   43     0      1.708    1.710   -0.002     0.001     3.301
 S1 #1      O1 #3         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      O2 #4         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      C8 #13        18    1     0      1.777    1.772    0.005     0.006     3.258
 N1 #2      O3 #5         43    6     0      1.421    1.426   -0.005     0.007     3.937
 N1 #2      C1 #6         43   22     0      1.471    1.466    0.005     0.007     4.070
 O3 #5      C1 #6          6   22     0      1.443    1.433    0.010     0.033     4.556
 C1 #6      C2 #7         22   37     0      1.503    1.471    0.032     0.311     4.481
 C1 #6      H1 #14        22    5     0      1.086    1.082    0.004     0.006     5.191
 C2 #7      C3 #8         37   37     0      1.406    1.374    0.032     0.380     5.573
 C2 #7      C7 #12        37   37     0      1.406    1.374    0.032     0.387     5.573
 C3 #8      C4 #9         37   37     0      1.397    1.374    0.023     0.211     5.573
 C3 #8      H2 #15        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #9      C5 #10        37   37     0      1.392    1.374    0.018     0.124     5.573
 C4 #9      H3 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #10     C6 #11        37   37     0      1.392    1.374    0.018     0.123     5.573
 C5 #10     H4 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #11     C7 #12        37   37     0      1.397    1.374    0.023     0.205     5.573
 C6 #11     H5 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #12     H6 #19        37    5     0      1.089    1.084    0.005     0.010     5.306
 C8 #13     H7 #20         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #13     H8 #21         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C8 #13     H9 #22         1    5     0      1.092    1.093   -0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8296


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      O1    43   18   32    0     110.484    108.548      1.936      0.127      1.569
 N1   S1 #1      O2    43   18   32    0     107.555    108.548     -0.993      0.034      1.569
 N1   S1 #1      C8    43   18    1    0      99.820     98.014      1.806      0.102      1.449
 O1   S1 #1      O2    32   18   32    0     120.510    120.924     -0.414      0.006      1.569
 O1   S1 #1      C8    32   18    1    0     108.296    107.066      1.230      0.048      1.446
 O2   S1 #1      C8    32   18    1    0     108.182    107.066      1.116      0.039      1.446
 S1   N1 #2      O3    18   43    6    0     106.963    104.311      2.652      0.253      1.673
 S1   N1 #2      C1    18   43   22    0     113.308    112.379      0.929      0.022      1.171
 O3   N1 #2      C1     6   43   22    3      59.837     54.827      5.010      0.148      0.279
 N1   O3 #5      C1    43    6   22    3      61.791     57.087      4.704      0.131      0.279
 N1   C1 #6      O3    43   22    6    3      58.372     68.138     -9.766      0.400      0.179
 N1   C1 #6      C2    43   22   37    0     119.297    119.789     -0.492      0.005      0.936
 N1   C1 #6      H1    43   22    5    0     114.719    112.128      2.591      0.095      0.658
 O3   C1 #6      C2     6   22   37    0     117.633    118.170     -0.537      0.007      1.093
 O3   C1 #6      H1     6   22    5    0     117.281    117.836     -0.555      0.005      0.683
 C2   C1 #6      H1    37   22    5    0     116.777    119.438     -2.661      0.084      0.532
 C1   C2 #7      C3    22   37   37    0     121.399    125.777     -4.378      0.349      0.805
 C1   C2 #7      C7    22   37   37    0     121.180    125.777     -4.597      0.385      0.805
 C3   C2 #7      C7    37   37   37    0     117.413    119.977     -2.564      0.098      0.669
 C2   C3 #8      C4    37   37   37    0     121.390    119.977      1.413      0.029      0.669
 C2   C3 #8      H2    37   37    5    0     119.672    120.571     -0.899      0.010      0.563
 C4   C3 #8      H2    37   37    5    0     118.938    120.571     -1.633      0.033      0.563
 C3   C4 #9      C5    37   37   37    0     120.000    119.977      0.023      0.000      0.669
 C3   C4 #9      H3    37   37    5    0     119.981    120.571     -0.590      0.004      0.563
 C5   C4 #9      H3    37   37    5    0     120.019    120.571     -0.552      0.004      0.563
 C4   C5 #10     C6    37   37   37    0     119.796    119.977     -0.181      0.000      0.669
 C4   C5 #10     H4    37   37    5    0     120.116    120.571     -0.455      0.003      0.563
 C6   C5 #10     H4    37   37    5    0     120.088    120.571     -0.483      0.003      0.563
 C5   C6 #11     C7    37   37   37    0     119.976    119.977     -0.001      0.000      0.669
 C5   C6 #11     H5    37   37    5    0     120.076    120.571     -0.495      0.003      0.563
 C7   C6 #11     H5    37   37    5    0     119.948    120.571     -0.623      0.005      0.563
 C2   C7 #12     C6    37   37   37    0     121.424    119.977      1.447      0.030      0.669
 C2   C7 #12     H6    37   37    5    0     119.560    120.571     -1.011      0.013      0.563
 C6   C7 #12     H6    37   37    5    0     119.016    120.571     -1.555      0.030      0.563
 S1   C8 #13     H7    18    1    5    0     107.983    106.855      1.128      0.018      0.663
 S1   C8 #13     H8    18    1    5    0     108.991    106.855      2.136      0.065      0.663
 S1   C8 #13     H9    18    1    5    0     109.005    106.855      2.150      0.066      0.663
 H7   C8 #13     H8     5    1    5    0     109.846    108.836      1.010      0.011      0.516
 H7   C8 #13     H9     5    1    5    0     109.840    108.836      1.004      0.011      0.516
 H8   C8 #13     H9     5    1    5    0     111.109    108.836      2.273      0.058      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.7354


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      O1    43   18   32    0     110.484      1.936     -0.002     -0.003      0.281
 O1   S1 #1      N1    32   18   43    0     110.484      1.936      0.000      0.000      0.384
 N1   S1 #1      O2    43   18   32    0     107.555     -0.993     -0.002      0.001      0.281
 O2   S1 #1      N1    32   18   43    0     107.555     -0.993     -0.001      0.001      0.384
 N1   S1 #1      C8    43   18    1    0      99.820      1.806     -0.002     -0.006      0.607
 C8   S1 #1      N1     1   18   43    0      99.820      1.806      0.005      0.000     -0.008
 O1   S1 #1      O2    32   18   32    0     120.510     -0.414      0.000      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     120.510     -0.414     -0.001      0.000      0.404
 O1   S1 #1      C8    32   18    1    0     108.296      1.230      0.000      0.000      0.390
 C8   S1 #1      O1     1   18   32    0     108.296      1.230      0.005     -0.001     -0.091
 O2   S1 #1      C8    32   18    1    0     108.182      1.116     -0.001     -0.001      0.390
 C8   S1 #1      O2     1   18   32    0     108.182      1.116      0.005     -0.001     -0.091
 S1   N1 #2      O3    18   43    6    0     106.963      2.652     -0.002     -0.007      0.500
 O3   N1 #2      S1     6   43   18    0     106.963      2.652     -0.005     -0.010      0.300
 S1   N1 #2      C1    18   43   22    0     113.308      0.929     -0.002     -0.002      0.500
 C1   N1 #2      S1    22   43   18    0     113.308      0.929      0.005      0.003      0.300
 O3   N1 #2      C1     6   43   22    5      59.837      5.010     -0.005     -0.018      0.300
 C1   N1 #2      O3    22   43    6    5      59.837      5.010      0.005      0.018      0.300
 N1   O3 #5      C1    43    6   22    5      61.791      4.704     -0.005     -0.017      0.300
 C1   O3 #5      N1    22    6   43    5      61.791      4.704      0.010      0.036      0.300
 N1   C1 #6      O3    43   22    6    5      58.372     -9.766      0.005     -0.036      0.300
 O3   C1 #6      N1     6   22   43    5      58.372     -9.766      0.010     -0.074      0.300
 N1   C1 #6      C2    43   22   37    0     119.297     -0.492      0.005     -0.002      0.300
 C2   C1 #6      N1    37   22   43    0     119.297     -0.492      0.032     -0.012      0.300
 N1   C1 #6      H1    43   22    5    0     114.719      2.591      0.005      0.009      0.300
 H1   C1 #6      N1     5   22   43    0     114.719      2.591      0.004      0.003      0.100
 O3   C1 #6      C2     6   22   37    0     117.633     -0.537      0.010     -0.004      0.300
 C2   C1 #6      O3    37   22    6    0     117.633     -0.537      0.032     -0.013      0.300
 O3   C1 #6      H1     6   22    5    0     117.281     -0.555      0.010     -0.004      0.300
 H1   C1 #6      O3     5   22    6    0     117.281     -0.555      0.004     -0.001      0.100
 C2   C1 #6      H1    37   22    5    0     116.777     -2.661      0.032     -0.064      0.300
 H1   C1 #6      C2     5   22   37    0     116.777     -2.661      0.004     -0.003      0.100
 C1   C2 #7      C3    22   37   37    0     121.399     -4.378      0.032     -0.106      0.300
 C3   C2 #7      C1    37   37   22    0     121.399     -4.378      0.032     -0.105      0.300
 C1   C2 #7      C7    22   37   37    0     121.180     -4.597      0.032     -0.111      0.300
 C7   C2 #7      C1    37   37   22    0     121.180     -4.597      0.032     -0.111      0.300
 C3   C2 #7      C7    37   37   37    0     117.413     -2.564      0.032      0.084     -0.411
 C7   C2 #7      C3    37   37   37    0     117.413     -2.564      0.032      0.085     -0.411
 C2   C3 #8      C4    37   37   37    0     121.390      1.413      0.032     -0.046     -0.411
 C4   C3 #8      C2    37   37   37    0     121.390      1.413      0.023     -0.034     -0.411
 C2   C3 #8      H2    37   37    5    0     119.672     -0.899      0.032     -0.018      0.250
 H2   C3 #8      C2     5   37   37    0     119.672     -0.899      0.005     -0.003      0.279
 C4   C3 #8      H2    37   37    5    0     118.938     -1.633      0.023     -0.024      0.250
 H2   C3 #8      C4     5   37   37    0     118.938     -1.633      0.005     -0.005      0.279
 C3   C4 #9      C5    37   37   37    0     120.000      0.023      0.023     -0.001     -0.411
 C5   C4 #9      C3    37   37   37    0     120.000      0.023      0.018      0.000     -0.411
 C3   C4 #9      H3    37   37    5    0     119.981     -0.590      0.023     -0.009      0.250
 H3   C4 #9      C3     5   37   37    0     119.981     -0.590      0.003     -0.001      0.279
 C5   C4 #9      H3    37   37    5    0     120.019     -0.552      0.018     -0.006      0.250
 H3   C4 #9      C5     5   37   37    0     120.019     -0.552      0.003     -0.001      0.279
 C4   C5 #10     C6    37   37   37    0     119.796     -0.181      0.018      0.003     -0.411
 C6   C5 #10     C4    37   37   37    0     119.796     -0.181      0.018      0.003     -0.411
 C4   C5 #10     H4    37   37    5    0     120.116     -0.455      0.018     -0.005      0.250
 H4   C5 #10     C4     5   37   37    0     120.116     -0.455      0.003     -0.001      0.279
 C6   C5 #10     H4    37   37    5    0     120.088     -0.483      0.018     -0.005      0.250
 H4   C5 #10     C6     5   37   37    0     120.088     -0.483      0.003     -0.001      0.279
 C5   C6 #11     C7    37   37   37    0     119.976     -0.001      0.018      0.000     -0.411
 C7   C6 #11     C5    37   37   37    0     119.976     -0.001      0.023      0.000     -0.411
 C5   C6 #11     H5    37   37    5    0     120.076     -0.495      0.018     -0.006      0.250
 H5   C6 #11     C5     5   37   37    0     120.076     -0.495      0.003     -0.001      0.279
 C7   C6 #11     H5    37   37    5    0     119.948     -0.623      0.023     -0.009      0.250
 H5   C6 #11     C7     5   37   37    0     119.948     -0.623      0.003     -0.001      0.279
 C2   C7 #12     C6    37   37   37    0     121.424      1.447      0.032     -0.048     -0.411
 C6   C7 #12     C2    37   37   37    0     121.424      1.447      0.023     -0.035     -0.411
 C2   C7 #12     H6    37   37    5    0     119.560     -1.011      0.032     -0.020      0.250
 H6   C7 #12     C2     5   37   37    0     119.560     -1.011      0.005     -0.004      0.279
 C6   C7 #12     H6    37   37    5    0     119.016     -1.555      0.023     -0.023      0.250
 H6   C7 #12     C6     5   37   37    0     119.016     -1.555      0.005     -0.006      0.279
 S1   C8 #13     H7    18    1    5    0     107.983      1.128      0.005      0.003      0.218
 H7   C8 #13     S1     5    1   18    0     107.983      1.128     -0.001      0.000      0.121
 S1   C8 #13     H8    18    1    5    0     108.991      2.136      0.005      0.006      0.218
 H8   C8 #13     S1     5    1   18    0     108.991      2.136     -0.001     -0.001      0.121
 S1   C8 #13     H9    18    1    5    0     109.005      2.150      0.005      0.006      0.218
 H9   C8 #13     S1     5    1   18    0     109.005      2.150     -0.001     -0.001      0.121
 H7   C8 #13     H8     5    1    5    0     109.846      1.010     -0.001      0.000      0.115
 H8   C8 #13     H7     5    1    5    0     109.846      1.010     -0.001      0.000      0.115
 H7   C8 #13     H9     5    1    5    0     109.840      1.004     -0.001      0.000      0.115
 H9   C8 #13     H7     5    1    5    0     109.840      1.004     -0.001      0.000      0.115
 H8   C8 #13     H9     5    1    5    0     111.109      2.273     -0.001     -0.001      0.115
 H9   C8 #13     H8     5    1    5    0     111.109      2.273     -0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7689


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   O3   C1 #6         18 43  6 22        55.533       0.000      0.000
 S1   N1   C1   O3 #5         18 43 22  6       -59.166       0.000      0.000
 O3   N1   C1   S1 #1          6 43 22 18        65.795       0.000      0.000
 C1   C2   C3   C7 #12        22 37 37 37         0.926       0.001      0.035
 C1   C2   C7   C3 #8         22 37 37 37        -0.924       0.001      0.035
 C3   C2   C7   C1 #6         37 37 37 22         0.890       0.001      0.035
 C2   C3   C4   H2 #15        37 37 37  5         0.152       0.000      0.015
 C2   C3   H2   C4 #9         37 37  5 37        -0.150       0.000      0.015
 C4   C3   H2   C2 #7         37 37  5 37         0.149       0.000      0.015
 C3   C4   C5   H3 #16        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #8         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H4   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C5   H4   C4 #9         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H5 #18        37 37 37  5         0.000       0.000      0.015
 C5   C6   H5   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C6   H5   C5 #10        37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   H6 #19        37 37 37  5        -0.172       0.000      0.015
 C2   C7   H6   C6 #11        37 37  5 37         0.169       0.000      0.015
 C6   C7   H6   C2 #7         37 37  5 37        -0.168       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0020


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      O3 #5      C1       18  43   6  22     0    -107.529     0.246   0.000   0.000   0.274
 S1   N1 #2      C1 #6      O3       18  43  22   6     0      96.722     0.200   0.000   0.000   0.297
 S1   N1 #2      C1 #6      C2       18  43  22  37     0    -157.076     0.095   0.000   0.000   0.297
 S1   N1 #2      C1 #6      H1       18  43  22   5     0     -11.283     0.272   0.000   0.000   0.297
 N1   S1 #1      C8 #13     H7       43  18   1   5     0    -178.572     0.000   0.000  -0.412   0.121
 N1   S1 #1      C8 #13     H8       43  18   1   5     0      62.141    -0.322   0.000  -0.412   0.121
 N1   S1 #1      C8 #13     H9       43  18   1   5     0     -59.284    -0.304   0.000  -0.412   0.121
 N1   O3 #5      C1 #6      C2       43   6  22  37     0    -109.043     0.200   0.000   0.000   0.217
 N1   O3 #5      C1 #6      H1       43   6  22   5     0     103.589     0.179   0.000   0.000   0.217
 N1   C1 #6      C2 #7      C3       43  22  37  37     0    -122.035     0.000   0.000   0.000   0.000
 N1   C1 #6      C2 #7      C7       43  22  37  37     0      59.047     0.000   0.000   0.000   0.000
 O1   S1 #1      N1 #2      O3       32  18  43   6     0      17.972     0.278   0.000   0.000   0.350
 O1   S1 #1      N1 #2      C1       32  18  43  22     0     -45.887     0.046   0.000   0.000   0.350
 O1   S1 #1      C8 #13     H7       32  18   1   5     0      65.879     0.496   0.000   0.585   0.388
 O1   S1 #1      C8 #13     H8       32  18   1   5     0     -53.409     0.389   0.000   0.585   0.388
 O1   S1 #1      C8 #13     H9       32  18   1   5     0    -174.833     0.012   0.000   0.585   0.388
 O2   S1 #1      N1 #2      O3       32  18  43   6     0     151.334     0.163   0.000   0.000   0.350
 O2   S1 #1      N1 #2      C1       32  18  43  22     0      87.475     0.152   0.000   0.000   0.350
 O2   S1 #1      C8 #13     H7       32  18   1   5     0     -66.298     0.501   0.000   0.585   0.388
 O2   S1 #1      C8 #13     H8       32  18   1   5     0     174.415     0.014   0.000   0.585   0.388
 O2   S1 #1      C8 #13     H9       32  18   1   5     0      52.991     0.386   0.000   0.585   0.388
 O3   N1 #2      S1 #1      C8        6  43  18   1     0     -95.904     0.228   0.000   0.000   0.350
 O3   N1 #2      C1 #6      C2        6  43  22  37     0     106.202     0.260   0.000   0.000   0.297
 O3   N1 #2      C1 #6      H1        6  43  22   5     0    -108.005     0.269   0.000   0.000   0.297
 O3   C1 #6      C2 #7      C3        6  22  37  37     0     -54.678     0.000   0.000   0.000   0.000
 O3   C1 #6      C2 #7      C7        6  22  37  37     0     126.405     0.000   0.000   0.000   0.000
 C1   N1 #2      S1 #1      C8       22  43  18   1     0    -159.763     0.089   0.000   0.000   0.350
 C1   C2 #7      C3 #8      C4       22  37  37  37     0    -179.230     0.001   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H2       22  37  37   5     0       0.945     0.002   0.000   7.000   0.000
 C1   C2 #7      C7 #12     C6       22  37  37  37     0     179.226     0.001   0.000   7.000   0.000
 C1   C2 #7      C7 #12     H6       22  37  37   5     0      -0.971     0.002   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.143     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H3       37  37  37   5     0    -179.825     0.000   0.000   7.000   0.000
 C2   C7 #12     C6 #11     C5       37  37  37  37     0      -0.130     0.000   0.000   7.000   0.000
 C2   C7 #12     C6 #11     H5       37  37  37   5     0     179.826     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      H1       37  37  22   5     0      92.855     0.000   0.000   0.000   0.000
 C3   C2 #7      C7 #12     C6       37  37  37  37     0       0.267     0.000   0.000   7.000   0.000
 C3   C2 #7      C7 #12     H6       37  37  37   5     0    -179.931     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H4       37  37  37   5     0    -179.962     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      C7       37  37  37  37     0      -0.273     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     C7       37  37  37  37     0      -0.010     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5       37  37  37   5     0    -179.967     0.000   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H2       37  37  37   5     0     179.969     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H6       37  37  37   5     0    -179.934     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H3       37  37  37   5     0     179.972     0.000   0.000   7.000   0.000
 C7   C2 #7      C1 #6      H1       37  37  22   5     0     -86.063     0.000   0.000   0.000   0.000
 C7   C2 #7      C3 #8      H2       37  37  37   5     0     179.902     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     H4       37  37  37   5     0     179.955     0.000   0.000   7.000   0.000
 H2   C3 #8      C4 #9      H3        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H3   C4 #9      C5 #10     H4        5  37  37   5     0       0.006     0.000   0.000   7.000   0.000
 H4   C5 #10     C6 #11     H5        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H5   C6 #11     C7 #12     H6        5  37  37   5     0       0.023     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.8539


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.874    16.087    33.841   -17.754   -17.340     2.127

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #5      O1 #3       2.664    1.360    2.410   -1.050    3.877  3.590  0.076 
 O3 #5      O2 #4       3.688   -0.074    0.054   -0.128    2.815  3.590  0.076 
 C1 #6      O1 #3       2.990    0.586    1.258   -0.672  -16.562  3.823  0.068 
 C1 #6      O2 #4       3.317    0.048    0.392   -0.344  -14.951  3.823  0.068 
 C2 #7      S1 #1       4.034   -0.132    0.164   -0.297   -2.601  4.100  0.133 
 C2 #7      O1 #3       4.493   -0.044    0.012   -0.056    1.520  3.955  0.064 
 C2 #7      O2 #4       4.472   -0.044    0.013   -0.057    1.527  3.955  0.064 
 C3 #8      N1 #2       3.668   -0.023    0.238   -0.261    4.542  4.055  0.068 
 C3 #8      O3 #5       3.121    0.433    0.998   -0.565    0.766  3.936  0.063 
 C4 #9      O3 #5       4.454   -0.043    0.012   -0.056    0.719  3.936  0.063 
 C4 #9      C1 #6       3.826   -0.051    0.158   -0.209   -2.998  4.095  0.067 
 C5 #10     C1 #6       4.329   -0.060    0.033   -0.093   -3.538  4.095  0.067 
 C5 #10     C2 #7       2.826    3.556    5.283   -1.728    0.416  4.193  0.068 
 C6 #11     N1 #2       4.522   -0.050    0.016   -0.066    4.924  4.055  0.068 
 C6 #11     C1 #6       3.824   -0.051    0.158   -0.209   -2.999  4.095  0.067 
 C6 #11     C3 #8       2.782    4.136    6.041   -1.905    1.979  4.193  0.068 
 C7 #12     S1 #1       4.593   -0.096    0.030   -0.127  -14.297  4.100  0.133 
 C7 #12     N1 #2       3.196    0.518    1.154   -0.637    5.203  4.055  0.068 
 C7 #12     O3 #5       3.650   -0.043    0.162   -0.205    0.656  3.936  0.063 
 C7 #12     C4 #9       2.782    4.146    6.054   -1.908    1.979  4.193  0.068 
 C8 #13     O3 #5       3.360   -0.003    0.285   -0.288   -0.499  3.771  0.068 
 C8 #13     C1 #6       4.006   -0.067    0.059   -0.126    2.009  3.961  0.068 
 H1 #14     S1 #1       2.676    1.099    1.896   -0.797   12.176  3.643  0.054 
 H1 #14     O1 #3       2.679    0.225    0.529   -0.304   -7.909  3.368  0.034 
 H1 #14     O2 #4       3.138   -0.026    0.084   -0.109   -6.770  3.368  0.034 
 H1 #14     C3 #8       3.150    0.070    0.235   -0.164   -1.168  3.793  0.025 
 H1 #14     C7 #12      3.103    0.097    0.278   -0.181   -1.185  3.793  0.025 
 H2 #15     O3 #5       2.951    0.002    0.155   -0.153   -1.079  3.325  0.035 
 H2 #15     C1 #6       2.749    0.381    0.716   -0.334    4.152  3.633  0.027 
 H2 #15     C5 #10      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #15     C6 #11      3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H2 #15     C7 #12      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #16     C2 #7       3.425   -0.008    0.088   -0.096   -0.344  3.793  0.025 
 H3 #16     C6 #11      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #16     C7 #12      3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H3 #16     H2 #15      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H4 #17     C2 #7       3.913   -0.024    0.016   -0.040   -0.402  3.793  0.025 
 H4 #17     C3 #8       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #17     C7 #12      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #17     H3 #16      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #18     C2 #7       3.425   -0.008    0.088   -0.096   -0.344  3.793  0.025 
 H5 #18     C3 #8       3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #18     C4 #9       3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #18     H4 #17      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H6 #19     N1 #2       3.042    0.040    0.207   -0.166   -7.281  3.563  0.030 
 H6 #19     C1 #6       2.743    0.392    0.731   -0.339    4.160  3.633  0.027 
 H6 #19     C3 #8       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #19     C4 #9       3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H6 #19     C5 #10      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H6 #19     H5 #18      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H7 #20     N1 #2       3.632   -0.029    0.023   -0.052    0.000  3.563  0.030 
 H7 #20     O1 #3       2.899    0.035    0.217   -0.183    0.000  3.368  0.034 
 H7 #20     O2 #4       2.900    0.034    0.217   -0.182    0.000  3.368  0.034 
 H8 #21     N1 #2       2.854    0.173    0.423   -0.251    0.000  3.563  0.030 
 H8 #21     O1 #3       2.821    0.080    0.298   -0.218    0.000  3.368  0.034 
 H8 #21     O2 #4       3.531   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H8 #21     O3 #5       3.104   -0.027    0.084   -0.111    0.000  3.325  0.035 
 H9 #22     N1 #2       2.828    0.202    0.468   -0.266    0.000  3.563  0.030 
 H9 #22     O1 #3       3.533   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H9 #22     O2 #4       2.816    0.084    0.304   -0.221    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CULHIA10

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    N1 #6         8    C6 #7         1    C7 #8         1
 N2 #9        68    C8 #10        1    C9 #11        1    C10 #12       1
 C11 #13       1    C12 #14       1    O1 #15       32    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5    H16 #31       5    H17 #32       5
 H18 #33       5    H19 #34       5    H20 #35       5    H21 #36       5
 H22 #37       5    H23 #38       5    H24 #39       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     N1 #6       NR     C6 #7       CR     C7 #8       CR  
 N2 #9       N3OX   C8 #10      CR     C9 #11      CR     C10 #12     CR  
 C11 #13     CR     C12 #14     CR     O1 #15      OXN    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC     H16 #31     HC     H17 #32     HC  
 H18 #33     HC     H19 #34     HC     H20 #35     HC     H21 #36     HC  
 H22 #37     HC     H23 #38     HC     H24 #39     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.270    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.270    N1 #6     -0.810    C6 #7      0.270    C7 #8      0.256
 N2 #9     -0.018    C8 #10     0.256    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.256    O1 #15    -0.750    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000    H19 #34    0.000    H20 #35    0.000    H21 #36    0.000
 H22 #37    0.000    H23 #38    0.000    H24 #39    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N1 #6      0.000    C6 #7      0.000    C7 #8      0.000
 N2 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    O1 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000    H19 #34    0.000    H20 #35    0.000    H21 #36    0.000
 H22 #37    0.000    H23 #38    0.000    H24 #39    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.96006
 
 Bond Stretching          3.64244
 Angle Bending            6.16648
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.30785
 Bond Torsion
     Rotatable Bonds     -3.69445
     Ring Bonds         -21.84454
     Total Torsion      -25.53899
 Nonbonded
     vdW Repulsion       67.06527
     vdW Attraction     -39.42592
     Net vdW             27.63935
 Electrostatic            9.74293
 
     RMS gradient =  1.85E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.529    1.508    0.021     0.129     4.258
 C1 #1      N1 #6          1    8     0      1.476    1.451    0.025     0.210     5.084
 C1 #1      H1 #16         1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #1      H2 #17         1    5     0      1.098    1.093    0.005     0.009     4.766
 C2 #2      C3 #3          1    1     0      1.523    1.508    0.015     0.066     4.258
 C2 #2      H3 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #2      H4 #19         1    5     0      1.097    1.093    0.004     0.007     4.766
 C3 #3      C4 #4          1    1     0      1.523    1.508    0.015     0.067     4.258
 C3 #3      H5 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #3      H6 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #4      C5 #5          1    1     0      1.531    1.508    0.023     0.149     4.258
 C4 #4      H7 #22         1    5     0      1.097    1.093    0.004     0.007     4.766
 C4 #4      H8 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      N1 #6          1    8     0      1.474    1.451    0.023     0.191     5.084
 C5 #5      H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H10 #25        1    5     0      1.098    1.093    0.005     0.008     4.766
 N1 #6      C6 #7          8    1     0      1.484    1.451    0.033     0.377     5.084
 C6 #7      C7 #8          1    1     0      1.536    1.508    0.028     0.235     4.258
 C6 #7      H11 #26        1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #7      H12 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      N2 #9          1   68     0      1.529    1.479    0.050     0.681     4.217
 C7 #8      H13 #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #8      H14 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 N2 #9      C8 #10        68    1     0      1.520    1.479    0.041     0.476     4.217
 N2 #9      C12 #14       68    1     0      1.522    1.479    0.043     0.515     4.217
 N2 #9      O1 #15        68   32     0      1.372    1.348    0.024     0.167     4.398
 C8 #10     C9 #11         1    1     0      1.525    1.508    0.017     0.086     4.258
 C8 #10     H15 #30        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #10     H16 #31        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #11     C10 #12        1    1     0      1.523    1.508    0.015     0.067     4.258
 C9 #11     H17 #32        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #11     H18 #33        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #12    C11 #13        1    1     0      1.523    1.508    0.015     0.067     4.258
 C10 #12    H19 #34        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #12    H20 #35        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #13    C12 #14        1    1     0      1.523    1.508    0.015     0.067     4.258
 C11 #13    H21 #36        1    5     0      1.097    1.093    0.004     0.004     4.766
 C11 #13    H22 #37        1    5     0      1.096    1.093    0.003     0.002     4.766
 C12 #14    H23 #38        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #14    H24 #39        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     3.6424


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1     1    1    8    0     111.510    108.290      3.220      0.173      0.777
 C2   C1 #1      H1     1    1    5    0     107.769    110.549     -2.780      0.110      0.636
 C2   C1 #1      H2     1    1    5    0     109.641    110.549     -0.908      0.012      0.636
 N1   C1 #1      H1     8    1    5    0     109.731    110.297     -0.566      0.005      0.653
 N1   C1 #1      H2     8    1    5    0     110.775    110.297      0.478      0.003      0.653
 H1   C1 #1      H2     5    1    5    0     107.277    108.836     -1.559      0.028      0.516
 C1   C2 #2      C3     1    1    1    0     111.251    109.608      1.643      0.050      0.851
 C1   C2 #2      H3     1    1    5    0     109.745    110.549     -0.804      0.009      0.636
 C1   C2 #2      H4     1    1    5    0     109.582    110.549     -0.967      0.013      0.636
 C3   C2 #2      H3     1    1    5    0     109.697    110.549     -0.852      0.010      0.636
 C3   C2 #2      H4     1    1    5    0     109.523    110.549     -1.026      0.015      0.636
 H3   C2 #2      H4     5    1    5    0     106.946    108.836     -1.890      0.041      0.516
 C2   C3 #3      C4     1    1    1    0     110.278    109.608      0.670      0.008      0.851
 C2   C3 #3      H5     1    1    5    0     110.145    110.549     -0.404      0.002      0.636
 C2   C3 #3      H6     1    1    5    0     109.547    110.549     -1.002      0.014      0.636
 C4   C3 #3      H5     1    1    5    0     110.144    110.549     -0.405      0.002      0.636
 C4   C3 #3      H6     1    1    5    0     109.533    110.549     -1.016      0.014      0.636
 H5   C3 #3      H6     5    1    5    0     107.138    108.836     -1.698      0.033      0.516
 C3   C4 #4      C5     1    1    1    0     111.481    109.608      1.873      0.065      0.851
 C3   C4 #4      H7     1    1    5    0     109.473    110.549     -1.076      0.016      0.636
 C3   C4 #4      H8     1    1    5    0     109.666    110.549     -0.883      0.011      0.636
 C5   C4 #4      H7     1    1    5    0     109.504    110.549     -1.045      0.015      0.636
 C5   C4 #4      H8     1    1    5    0     109.695    110.549     -0.854      0.010      0.636
 H7   C4 #4      H8     5    1    5    0     106.912    108.836     -1.924      0.042      0.516
 C4   C5 #5      N1     1    1    8    0     111.414    108.290      3.124      0.163      0.777
 C4   C5 #5      H9     1    1    5    0     107.147    110.549     -3.402      0.165      0.636
 C4   C5 #5      H10    1    1    5    0     109.574    110.549     -0.975      0.013      0.636
 N1   C5 #5      H9     8    1    5    0     110.413    110.297      0.116      0.000      0.653
 N1   C5 #5      H10    8    1    5    0     110.806    110.297      0.509      0.004      0.653
 H9   C5 #5      H10    5    1    5    0     107.338    108.836     -1.498      0.026      0.516
 C1   N1 #6      C5     1    8    1    0     110.161    107.018      3.143      0.231      1.090
 C1   N1 #6      C6     1    8    1    0     109.355    107.018      2.337      0.128      1.090
 C5   N1 #6      C6     1    8    1    0     111.339    107.018      4.321      0.433      1.090
 N1   C6 #7      C7     8    1    1    0     112.928    108.290      4.638      0.355      0.777
 N1   C6 #7      H11    8    1    5    0     110.694    110.297      0.397      0.002      0.653
 N1   C6 #7      H12    8    1    5    0     107.796    110.297     -2.501      0.091      0.653
 C7   C6 #7      H11    1    1    5    0     110.487    110.549     -0.062      0.000      0.636
 C7   C6 #7      H12    1    1    5    0     108.192    110.549     -2.357      0.079      0.636
 H11  C6 #7      H12    5    1    5    0     106.465    108.836     -2.371      0.065      0.516
 C6   C7 #8      N2     1    1   68    0     114.665    107.195      7.470      1.180      1.018
 C6   C7 #8      H13    1    1    5    0     111.341    110.549      0.792      0.009      0.636
 C6   C7 #8      H14    1    1    5    0     110.437    110.549     -0.112      0.000      0.636
 N2   C7 #8      H13   68    1    5    0     106.264    103.817      2.447      0.096      0.748
 N2   C7 #8      H14   68    1    5    0     104.768    103.817      0.951      0.015      0.748
 H13  C7 #8      H14    5    1    5    0     109.011    108.836      0.175      0.000      0.516
 C7   N2 #9      C8     1   68    1    0     110.649    108.238      2.411      0.145      1.159
 C7   N2 #9      C12    1   68    1    0     108.045    108.238     -0.193      0.001      1.159
 C7   N2 #9      O1     1   68   32    0     109.153    110.757     -1.604      0.055      0.958
 C8   N2 #9      C12    1   68    1    0     108.759    108.238      0.521      0.007      1.159
 C8   N2 #9      O1     1   68   32    0     110.421    110.757     -0.336      0.002      0.958
 C12  N2 #9      O1     1   68   32    0     109.775    110.757     -0.982      0.020      0.958
 N2   C8 #10     C9    68    1    1    0     112.490    107.195      5.295      0.603      1.018
 N2   C8 #10     H15   68    1    5    0     106.664    103.817      2.847      0.130      0.748
 N2   C8 #10     H16   68    1    5    0     107.042    103.817      3.225      0.167      0.748
 C9   C8 #10     H15    1    1    5    0     111.265    110.549      0.716      0.007      0.636
 C9   C8 #10     H16    1    1    5    0     109.496    110.549     -1.053      0.016      0.636
 H15  C8 #10     H16    5    1    5    0     109.752    108.836      0.916      0.009      0.516
 C8   C9 #11     C10    1    1    1    0     111.504    109.608      1.896      0.066      0.851
 C8   C9 #11     H17    1    1    5    0     109.765    110.549     -0.784      0.009      0.636
 C8   C9 #11     H18    1    1    5    0     109.570    110.549     -0.979      0.013      0.636
 C10  C9 #11     H17    1    1    5    0     109.274    110.549     -1.275      0.023      0.636
 C10  C9 #11     H18    1    1    5    0     109.677    110.549     -0.872      0.011      0.636
 H17  C9 #11     H18    5    1    5    0     106.942    108.836     -1.894      0.041      0.516
 C9   C10 #12    C11    1    1    1    0     110.679    109.608      1.071      0.021      0.851
 C9   C10 #12    H19    1    1    5    0     109.605    110.549     -0.944      0.013      0.636
 C9   C10 #12    H20    1    1    5    0     109.897    110.549     -0.652      0.006      0.636
 C11  C10 #12    H19    1    1    5    0     109.635    110.549     -0.914      0.012      0.636
 C11  C10 #12    H20    1    1    5    0     109.899    110.549     -0.650      0.006      0.636
 H19  C10 #12    H20    5    1    5    0     107.054    108.836     -1.782      0.036      0.516
 C10  C11 #13    C12    1    1    1    0     111.067    109.608      1.459      0.039      0.851
 C10  C11 #13    H21    1    1    5    0     109.401    110.549     -1.148      0.019      0.636
 C10  C11 #13    H22    1    1    5    0     109.690    110.549     -0.859      0.010      0.636
 C12  C11 #13    H21    1    1    5    0     109.952    110.549     -0.597      0.005      0.636
 C12  C11 #13    H22    1    1    5    0     109.635    110.549     -0.914      0.012      0.636
 H21  C11 #13    H22    5    1    5    0     107.009    108.836     -1.827      0.038      0.516
 N2   C12 #14    C11   68    1    1    0     112.605    107.195      5.410      0.629      1.018
 N2   C12 #14    H23   68    1    5    0     106.560    103.817      2.743      0.121      0.748
 N2   C12 #14    H24   68    1    5    0     106.438    103.817      2.621      0.111      0.748
 C11  C12 #14    H23    1    1    5    0     111.097    110.549      0.548      0.004      0.636
 C11  C12 #14    H24    1    1    5    0     110.549    110.549      0.000      0.000      0.636
 H23  C12 #14    H24    5    1    5    0     109.393    108.836      0.557      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.1665


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1     1    1    8    0     111.510      3.220      0.021      0.023      0.136
 N1   C1 #1      C2     8    1    1    0     111.510      3.220      0.025      0.056      0.282
 C2   C1 #1      H1     1    1    5    0     107.769     -2.780      0.021     -0.033      0.227
 H1   C1 #1      C2     5    1    1    0     107.769     -2.780      0.004     -0.002      0.070
 C2   C1 #1      H2     1    1    5    0     109.641     -0.908      0.021     -0.011      0.227
 H2   C1 #1      C2     5    1    1    0     109.641     -0.908      0.005     -0.001      0.070
 N1   C1 #1      H1     8    1    5    0     109.731     -0.566      0.025     -0.013      0.358
 H1   C1 #1      N1     5    1    8    0     109.731     -0.566      0.004      0.000      0.027
 N1   C1 #1      H2     8    1    5    0     110.775      0.478      0.025      0.011      0.358
 H2   C1 #1      N1     5    1    8    0     110.775      0.478      0.005      0.000      0.027
 H1   C1 #1      H2     5    1    5    0     107.277     -1.559      0.004     -0.002      0.115
 H2   C1 #1      H1     5    1    5    0     107.277     -1.559      0.005     -0.002      0.115
 C1   C2 #2      C3     1    1    1    0     111.251      1.643      0.021      0.018      0.206
 C3   C2 #2      C1     1    1    1    0     111.251      1.643      0.015      0.013      0.206
 C1   C2 #2      H3     1    1    5    0     109.745     -0.804      0.021     -0.010      0.227
 H3   C2 #2      C1     5    1    1    0     109.745     -0.804      0.003      0.000      0.070
 C1   C2 #2      H4     1    1    5    0     109.582     -0.967      0.021     -0.012      0.227
 H4   C2 #2      C1     5    1    1    0     109.582     -0.967      0.004     -0.001      0.070
 C3   C2 #2      H3     1    1    5    0     109.697     -0.852      0.015     -0.007      0.227
 H3   C2 #2      C3     5    1    1    0     109.697     -0.852      0.003      0.000      0.070
 C3   C2 #2      H4     1    1    5    0     109.523     -1.026      0.015     -0.009      0.227
 H4   C2 #2      C3     5    1    1    0     109.523     -1.026      0.004     -0.001      0.070
 H3   C2 #2      H4     5    1    5    0     106.946     -1.890      0.003     -0.002      0.115
 H4   C2 #2      H3     5    1    5    0     106.946     -1.890      0.004     -0.002      0.115
 C2   C3 #3      C4     1    1    1    0     110.278      0.670      0.015      0.005      0.206
 C4   C3 #3      C2     1    1    1    0     110.278      0.670      0.015      0.005      0.206
 C2   C3 #3      H5     1    1    5    0     110.145     -0.404      0.015     -0.003      0.227
 H5   C3 #3      C2     5    1    1    0     110.145     -0.404      0.002      0.000      0.070
 C2   C3 #3      H6     1    1    5    0     109.547     -1.002      0.015     -0.009      0.227
 H6   C3 #3      C2     5    1    1    0     109.547     -1.002      0.004     -0.001      0.070
 C4   C3 #3      H5     1    1    5    0     110.144     -0.405      0.015     -0.003      0.227
 H5   C3 #3      C4     5    1    1    0     110.144     -0.405      0.002      0.000      0.070
 C4   C3 #3      H6     1    1    5    0     109.533     -1.016      0.015     -0.009      0.227
 H6   C3 #3      C4     5    1    1    0     109.533     -1.016      0.004     -0.001      0.070
 H5   C3 #3      H6     5    1    5    0     107.138     -1.698      0.002     -0.001      0.115
 H6   C3 #3      H5     5    1    5    0     107.138     -1.698      0.004     -0.002      0.115
 C3   C4 #4      C5     1    1    1    0     111.481      1.873      0.015      0.015      0.206
 C5   C4 #4      C3     1    1    1    0     111.481      1.873      0.023      0.022      0.206
 C3   C4 #4      H7     1    1    5    0     109.473     -1.076      0.015     -0.009      0.227
 H7   C4 #4      C3     5    1    1    0     109.473     -1.076      0.004     -0.001      0.070
 C3   C4 #4      H8     1    1    5    0     109.666     -0.883      0.015     -0.008      0.227
 H8   C4 #4      C3     5    1    1    0     109.666     -0.883      0.003      0.000      0.070
 C5   C4 #4      H7     1    1    5    0     109.504     -1.045      0.023     -0.013      0.227
 H7   C4 #4      C5     5    1    1    0     109.504     -1.045      0.004     -0.001      0.070
 C5   C4 #4      H8     1    1    5    0     109.695     -0.854      0.023     -0.011      0.227
 H8   C4 #4      C5     5    1    1    0     109.695     -0.854      0.003      0.000      0.070
 H7   C4 #4      H8     5    1    5    0     106.912     -1.924      0.004     -0.002      0.115
 H8   C4 #4      H7     5    1    5    0     106.912     -1.924      0.003     -0.002      0.115
 C4   C5 #5      N1     1    1    8    0     111.414      3.124      0.023      0.024      0.136
 N1   C5 #5      C4     8    1    1    0     111.414      3.124      0.023      0.052      0.282
 C4   C5 #5      H9     1    1    5    0     107.147     -3.402      0.023     -0.044      0.227
 H9   C5 #5      C4     5    1    1    0     107.147     -3.402      0.002     -0.001      0.070
 C4   C5 #5      H10    1    1    5    0     109.574     -0.975      0.023     -0.013      0.227
 H10  C5 #5      C4     5    1    1    0     109.574     -0.975      0.005     -0.001      0.070
 N1   C5 #5      H9     8    1    5    0     110.413      0.116      0.023      0.002      0.358
 H9   C5 #5      N1     5    1    8    0     110.413      0.116      0.002      0.000      0.027
 N1   C5 #5      H10    8    1    5    0     110.806      0.509      0.023      0.011      0.358
 H10  C5 #5      N1     5    1    8    0     110.806      0.509      0.005      0.000      0.027
 H9   C5 #5      H10    5    1    5    0     107.338     -1.498      0.002     -0.001      0.115
 H10  C5 #5      H9     5    1    5    0     107.338     -1.498      0.005     -0.002      0.115
 C1   N1 #6      C5     1    8    1    0     110.161      3.143      0.025      0.061      0.312
 C5   N1 #6      C1     1    8    1    0     110.161      3.143      0.023      0.058      0.312
 C1   N1 #6      C6     1    8    1    0     109.355      2.337      0.025      0.045      0.312
 C6   N1 #6      C1     1    8    1    0     109.355      2.337      0.033      0.061      0.312
 C5   N1 #6      C6     1    8    1    0     111.339      4.321      0.023      0.079      0.312
 C6   N1 #6      C5     1    8    1    0     111.339      4.321      0.033      0.112      0.312
 N1   C6 #7      C7     8    1    1    0     112.928      4.638      0.033      0.109      0.282
 C7   C6 #7      N1     1    1    8    0     112.928      4.638      0.028      0.045      0.136
 N1   C6 #7      H11    8    1    5    0     110.694      0.397      0.033      0.012      0.358
 H11  C6 #7      N1     5    1    8    0     110.694      0.397      0.004      0.000      0.027
 N1   C6 #7      H12    8    1    5    0     107.796     -2.501      0.033     -0.075      0.358
 H12  C6 #7      N1     5    1    8    0     107.796     -2.501      0.002      0.000      0.027
 C7   C6 #7      H11    1    1    5    0     110.487     -0.062      0.028     -0.001      0.227
 H11  C6 #7      C7     5    1    1    0     110.487     -0.062      0.004      0.000      0.070
 C7   C6 #7      H12    1    1    5    0     108.192     -2.357      0.028     -0.038      0.227
 H12  C6 #7      C7     5    1    1    0     108.192     -2.357      0.002     -0.001      0.070
 H11  C6 #7      H12    5    1    5    0     106.465     -2.371      0.004     -0.003      0.115
 H12  C6 #7      H11    5    1    5    0     106.465     -2.371      0.002     -0.001      0.115
 C6   C7 #8      N2     1    1   68    0     114.665      7.470      0.028      0.099      0.186
 N2   C7 #8      C6    68    1    1    0     114.665      7.470      0.050      0.117      0.125
 C6   C7 #8      H13    1    1    5    0     111.341      0.792      0.028      0.013      0.227
 H13  C7 #8      C6     5    1    1    0     111.341      0.792      0.003      0.000      0.070
 C6   C7 #8      H14    1    1    5    0     110.437     -0.112      0.028     -0.002      0.227
 H14  C7 #8      C6     5    1    1    0     110.437     -0.112      0.003      0.000      0.070
 N2   C7 #8      H13   68    1    5    0     106.264      2.447      0.050      0.066      0.216
 H13  C7 #8      N2     5    1   68    0     106.264      2.447      0.003      0.001      0.041
 N2   C7 #8      H14   68    1    5    0     104.768      0.951      0.050      0.026      0.216
 H14  C7 #8      N2     5    1   68    0     104.768      0.951      0.003      0.000      0.041
 H13  C7 #8      H14    5    1    5    0     109.011      0.175      0.003      0.000      0.115
 H14  C7 #8      H13    5    1    5    0     109.011      0.175      0.003      0.000      0.115
 C7   N2 #9      C8     1   68    1    0     110.649      2.411      0.050      0.065      0.217
 C8   N2 #9      C7     1   68    1    0     110.649      2.411      0.041      0.054      0.217
 C7   N2 #9      C12    1   68    1    0     108.045     -0.193      0.050     -0.005      0.217
 C12  N2 #9      C7     1   68    1    0     108.045     -0.193      0.043     -0.005      0.217
 C7   N2 #9      O1     1   68   32    0     109.153     -1.604      0.050      0.009     -0.047
 O1   N2 #9      C7    32   68    1    0     109.153     -1.604      0.024     -0.048      0.503
 C8   N2 #9      C12    1   68    1    0     108.759      0.521      0.041      0.012      0.217
 C12  N2 #9      C8     1   68    1    0     108.759      0.521      0.043      0.012      0.217
 C8   N2 #9      O1     1   68   32    0     110.421     -0.336      0.041      0.002     -0.047
 O1   N2 #9      C8    32   68    1    0     110.421     -0.336      0.024     -0.010      0.503
 C12  N2 #9      O1     1   68   32    0     109.775     -0.982      0.043      0.005     -0.047
 O1   N2 #9      C12   32   68    1    0     109.775     -0.982      0.024     -0.029      0.503
 N2   C8 #10     C9    68    1    1    0     112.490      5.295      0.041      0.069      0.125
 C9   C8 #10     N2     1    1   68    0     112.490      5.295      0.017      0.042      0.186
 N2   C8 #10     H15   68    1    5    0     106.664      2.847      0.041      0.064      0.216
 H15  C8 #10     N2     5    1   68    0     106.664      2.847      0.003      0.001      0.041
 N2   C8 #10     H16   68    1    5    0     107.042      3.225      0.041      0.072      0.216
 H16  C8 #10     N2     5    1   68    0     107.042      3.225      0.000      0.000      0.041
 C9   C8 #10     H15    1    1    5    0     111.265      0.716      0.017      0.007      0.227
 H15  C8 #10     C9     5    1    1    0     111.265      0.716      0.003      0.000      0.070
 C9   C8 #10     H16    1    1    5    0     109.496     -1.053      0.017     -0.010      0.227
 H16  C8 #10     C9     5    1    1    0     109.496     -1.053      0.000      0.000      0.070
 H15  C8 #10     H16    5    1    5    0     109.752      0.916      0.003      0.001      0.115
 H16  C8 #10     H15    5    1    5    0     109.752      0.916      0.000      0.000      0.115
 C8   C9 #11     C10    1    1    1    0     111.504      1.896      0.017      0.017      0.206
 C10  C9 #11     C8     1    1    1    0     111.504      1.896      0.015      0.015      0.206
 C8   C9 #11     H17    1    1    5    0     109.765     -0.784      0.017     -0.008      0.227
 H17  C9 #11     C8     5    1    1    0     109.765     -0.784      0.004     -0.001      0.070
 C8   C9 #11     H18    1    1    5    0     109.570     -0.979      0.017     -0.010      0.227
 H18  C9 #11     C8     5    1    1    0     109.570     -0.979      0.003      0.000      0.070
 C10  C9 #11     H17    1    1    5    0     109.274     -1.275      0.015     -0.011      0.227
 H17  C9 #11     C10    5    1    1    0     109.274     -1.275      0.004     -0.001      0.070
 C10  C9 #11     H18    1    1    5    0     109.677     -0.872      0.015     -0.007      0.227
 H18  C9 #11     C10    5    1    1    0     109.677     -0.872      0.003      0.000      0.070
 H17  C9 #11     H18    5    1    5    0     106.942     -1.894      0.004     -0.002      0.115
 H18  C9 #11     H17    5    1    5    0     106.942     -1.894      0.003     -0.001      0.115
 C9   C10 #12    C11    1    1    1    0     110.679      1.071      0.015      0.008      0.206
 C11  C10 #12    C9     1    1    1    0     110.679      1.071      0.015      0.008      0.206
 C9   C10 #12    H19    1    1    5    0     109.605     -0.944      0.015     -0.008      0.227
 H19  C10 #12    C9     5    1    1    0     109.605     -0.944      0.004     -0.001      0.070
 C9   C10 #12    H20    1    1    5    0     109.897     -0.652      0.015     -0.006      0.227
 H20  C10 #12    C9     5    1    1    0     109.897     -0.652      0.003      0.000      0.070
 C11  C10 #12    H19    1    1    5    0     109.635     -0.914      0.015     -0.008      0.227
 H19  C10 #12    C11    5    1    1    0     109.635     -0.914      0.004     -0.001      0.070
 C11  C10 #12    H20    1    1    5    0     109.899     -0.650      0.015     -0.006      0.227
 H20  C10 #12    C11    5    1    1    0     109.899     -0.650      0.003      0.000      0.070
 H19  C10 #12    H20    5    1    5    0     107.054     -1.782      0.004     -0.002      0.115
 H20  C10 #12    H19    5    1    5    0     107.054     -1.782      0.003     -0.001      0.115
 C10  C11 #13    C12    1    1    1    0     111.067      1.459      0.015      0.011      0.206
 C12  C11 #13    C10    1    1    1    0     111.067      1.459      0.015      0.011      0.206
 C10  C11 #13    H21    1    1    5    0     109.401     -1.148      0.015     -0.010      0.227
 H21  C11 #13    C10    5    1    1    0     109.401     -1.148      0.004     -0.001      0.070
 C10  C11 #13    H22    1    1    5    0     109.690     -0.859      0.015     -0.007      0.227
 H22  C11 #13    C10    5    1    1    0     109.690     -0.859      0.003      0.000      0.070
 C12  C11 #13    H21    1    1    5    0     109.952     -0.597      0.015     -0.005      0.227
 H21  C11 #13    C12    5    1    1    0     109.952     -0.597      0.004      0.000      0.070
 C12  C11 #13    H22    1    1    5    0     109.635     -0.914      0.015     -0.008      0.227
 H22  C11 #13    C12    5    1    1    0     109.635     -0.914      0.003      0.000      0.070
 H21  C11 #13    H22    5    1    5    0     107.009     -1.827      0.004     -0.002      0.115
 H22  C11 #13    H21    5    1    5    0     107.009     -1.827      0.003     -0.001      0.115
 N2   C12 #14    C11   68    1    1    0     112.605      5.410      0.043      0.073      0.125
 C11  C12 #14    N2     1    1   68    0     112.605      5.410      0.015      0.038      0.186
 N2   C12 #14    H23   68    1    5    0     106.560      2.743      0.043      0.064      0.216
 H23  C12 #14    N2     5    1   68    0     106.560      2.743      0.003      0.001      0.041
 N2   C12 #14    H24   68    1    5    0     106.438      2.621      0.043      0.061      0.216
 H24  C12 #14    N2     5    1   68    0     106.438      2.621      0.003      0.001      0.041
 C11  C12 #14    H23    1    1    5    0     111.097      0.548      0.015      0.005      0.227
 H23  C12 #14    C11    5    1    1    0     111.097      0.548      0.003      0.000      0.070
 C11  C12 #14    H24    1    1    5    0     110.549      0.000      0.015      0.000      0.227
 H24  C12 #14    C11    5    1    1    0     110.549      0.000      0.003      0.000      0.070
 H23  C12 #14    H24    5    1    5    0     109.393      0.557      0.003      0.001      0.115
 H24  C12 #14    H23    5    1    5    0     109.393      0.557      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.3079


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C5   C6 #7          1  8  1  1        52.580       0.000      0.000
 C1   N1   C6   C5 #5          1  8  1  1       -52.204       0.000      0.000
 C5   N1   C6   C1 #1          1  8  1  1        53.169       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1   1   1   1     0     -52.394     0.523   0.103   0.681   0.332
 C1   C2 #2      C3 #3      H5        1   1   1   5     0    -174.169     0.001   0.639  -0.630   0.264
 C1   C2 #2      C3 #3      H6        1   1   1   5     0      68.231    -0.093   0.639  -0.630   0.264
 C1   N1 #6      C5 #5      C4        1   8   1   1     0      58.929     0.244  -0.439   0.786   0.272
 C1   N1 #6      C5 #5      H9        1   8   1   5     0     177.866     0.001   0.393  -0.385   0.562
 C1   N1 #6      C5 #5      H10       1   8   1   5     0     -63.347    -0.019   0.393  -0.385   0.562
 C1   N1 #6      C6 #7      C7        1   8   1   1     0    -167.635     0.058  -0.439   0.786   0.272
 C1   N1 #6      C6 #7      H11       1   8   1   5     0      67.893    -0.036   0.393  -0.385   0.562
 C1   N1 #6      C6 #7      H12       1   8   1   5     0     -48.176     0.166   0.393  -0.385   0.562
 C2   C1 #1      N1 #6      C5        1   1   8   1     0     -59.233     0.249  -0.439   0.786   0.272
 C2   C1 #1      N1 #6      C6        1   1   8   1     0     178.095     0.001  -0.439   0.786   0.272
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      52.287     0.523   0.103   0.681   0.332
 C2   C3 #3      C4 #4      H7        1   1   1   5     0     -69.025    -0.101   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      H8        1   1   1   5     0     173.972     0.001   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      N1        1   1   1   8     0      56.522    -1.157  -1.420  -0.092   1.101
 C3   C2 #2      C1 #1      H1        1   1   1   5     0     177.011     0.000   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      H2        1   1   1   5     0     -66.534    -0.076   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      N1        1   1   1   8     0     -56.152    -1.158  -1.420  -0.092   1.101
 C3   C4 #4      C5 #5      H9        1   1   1   5     0    -177.020     0.000   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      H10       1   1   1   5     0      66.831    -0.079   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H3        1   1   1   5     0    -174.010     0.001   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H4        1   1   1   5     0      68.900    -0.100   0.639  -0.630   0.264
 C4   C5 #5      N1 #6      C6        1   1   8   1     0    -179.572     0.000  -0.439   0.786   0.272
 C5   C4 #4      C3 #3      H5        1   1   1   5     0     174.063     0.001   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H6        1   1   1   5     0     -68.346    -0.094   0.639  -0.630   0.264
 C5   N1 #6      C1 #1      H1        1   8   1   5     0    -178.563     0.001   0.393  -0.385   0.562
 C5   N1 #6      C1 #1      H2        1   8   1   5     0      63.174    -0.018   0.393  -0.385   0.562
 C5   N1 #6      C6 #7      C7        1   8   1   1     0      70.399     0.424  -0.439   0.786   0.272
 C5   N1 #6      C6 #7      H11       1   8   1   5     0     -54.074     0.073   0.393  -0.385   0.562
 C5   N1 #6      C6 #7      H12       1   8   1   5     0    -170.143     0.028   0.393  -0.385   0.562
 N1   C1 #1      C2 #2      H3        8   1   1   5     0     178.110    -0.001  -0.744  -1.235   0.337
 N1   C1 #1      C2 #2      H4        8   1   1   5     0     -64.737    -1.536  -0.744  -1.235   0.337
 N1   C5 #5      C4 #4      H7        8   1   1   5     0      65.142    -1.539  -0.744  -1.235   0.337
 N1   C5 #5      C4 #4      H8        8   1   1   5     0    -177.820    -0.001  -0.744  -1.235   0.337
 N1   C6 #7      C7 #8      N2        8   1   1  68     0     174.037     0.007   0.000   0.000   0.300
 N1   C6 #7      C7 #8      H13       8   1   1   5     0      53.355    -1.379  -0.744  -1.235   0.337
 N1   C6 #7      C7 #8      H14       8   1   1   5     0     -67.898    -1.558  -0.744  -1.235   0.337
 C6   N1 #6      C1 #1      H1        1   8   1   5     0      58.765     0.018   0.393  -0.385   0.562
 C6   N1 #6      C1 #1      H2        1   8   1   5     0     -59.498     0.011   0.393  -0.385   0.562
 C6   N1 #6      C5 #5      H9        1   8   1   5     0     -60.636     0.001   0.393  -0.385   0.562
 C6   N1 #6      C5 #5      H10       1   8   1   5     0      58.152     0.024   0.393  -0.385   0.562
 C6   C7 #8      N2 #9      C8        1   1  68   1     0     -67.777     0.027  -0.117   0.090   0.751
 C6   C7 #8      N2 #9      C12       1   1  68   1     0     173.262     0.024  -0.117   0.090   0.751
 C6   C7 #8      N2 #9      O1        1   1  68  32     0      53.932    -0.180  -0.090  -0.169   0.075
 C7   N2 #9      C8 #10     C9        1  68   1   1     0    -174.206     0.018  -0.117   0.090   0.751
 C7   N2 #9      C8 #10     H15       1  68   1   5     0     -51.952     0.053   0.134  -0.112   0.329
 C7   N2 #9      C8 #10     H16       1  68   1   5     0      65.481     0.009   0.134  -0.112   0.329
 C7   N2 #9      C12 #14    C11       1  68   1   1     0     176.402     0.007  -0.117   0.090   0.751
 C7   N2 #9      C12 #14    H23       1  68   1   5     0      54.358     0.039   0.134  -0.112   0.329
 C7   N2 #9      C12 #14    H24       1  68   1   5     0     -62.315     0.012   0.134  -0.112   0.329
 N2   C7 #8      C6 #7      H11      68   1   1   5     0     -61.378     0.000   0.000   0.000   0.136
 N2   C7 #8      C6 #7      H12      68   1   1   5     0      54.807     0.002   0.000   0.000   0.136
 N2   C8 #10     C9 #11     C10      68   1   1   1     0      55.985     0.003   0.000   0.000   0.300
 N2   C8 #10     C9 #11     H17      68   1   1   5     0     -65.251     0.003   0.000   0.000   0.136
 N2   C8 #10     C9 #11     H18      68   1   1   5     0     177.596     0.001   0.000   0.000   0.136
 N2   C12 #14    C11 #13    C10      68   1   1   1     0     -56.747     0.002   0.000   0.000   0.300
 N2   C12 #14    C11 #13    H21      68   1   1   5     0      64.487     0.002   0.000   0.000   0.136
 N2   C12 #14    C11 #13    H22      68   1   1   5     0    -178.131     0.000   0.000   0.000   0.136
 C8   N2 #9      C7 #8      H13       1  68   1   5     0      55.667     0.033   0.134  -0.112   0.329
 C8   N2 #9      C7 #8      H14       1  68   1   5     0     170.997     0.016   0.134  -0.112   0.329
 C8   N2 #9      C12 #14    C11       1  68   1   1     0      56.247    -0.022  -0.117   0.090   0.751
 C8   N2 #9      C12 #14    H23       1  68   1   5     0     -65.797     0.009   0.134  -0.112   0.329
 C8   N2 #9      C12 #14    H24       1  68   1   5     0     177.530     0.001   0.134  -0.112   0.329
 C8   C9 #11     C10 #12    C11       1   1   1   1     0     -54.178     0.537   0.103   0.681   0.332
 C8   C9 #11     C10 #12    H19       1   1   1   5     0      66.866    -0.079   0.639  -0.630   0.264
 C8   C9 #11     C10 #12    H20       1   1   1   5     0    -175.747     0.001   0.639  -0.630   0.264
 C9   C8 #10     N2 #9      C12       1   1  68   1     0     -55.678    -0.021  -0.117   0.090   0.751
 C9   C8 #10     N2 #9      O1        1   1  68  32     0      64.834    -0.201  -0.090  -0.169   0.075
 C9   C10 #12    C11 #13    C12       1   1   1   1     0      54.418     0.539   0.103   0.681   0.332
 C9   C10 #12    C11 #13    H21       1   1   1   5     0     -67.138    -0.082   0.639  -0.630   0.264
 C9   C10 #12    C11 #13    H22       1   1   1   5     0     175.770     0.001   0.639  -0.630   0.264
 C10  C9 #11     C8 #10     H15       1   1   1   5     0     -63.629    -0.042   0.639  -0.630   0.264
 C10  C9 #11     C8 #10     H16       1   1   1   5     0     174.871     0.001   0.639  -0.630   0.264
 C10  C11 #13    C12 #14    H23       1   1   1   5     0      62.695    -0.030   0.639  -0.630   0.264
 C10  C11 #13    C12 #14    H24       1   1   1   5     0    -175.657     0.001   0.639  -0.630   0.264
 C11  C10 #12    C9 #11     H17       1   1   1   5     0      67.343    -0.084   0.639  -0.630   0.264
 C11  C10 #12    C9 #11     H18       1   1   1   5     0    -175.728     0.001   0.639  -0.630   0.264
 C11  C12 #14    N2 #9      O1        1   1  68  32     0     -64.662    -0.201  -0.090  -0.169   0.075
 C12  N2 #9      C7 #8      H13       1  68   1   5     0     -63.294     0.010   0.134  -0.112   0.329
 C12  N2 #9      C7 #8      H14       1  68   1   5     0      52.035     0.053   0.134  -0.112   0.329
 C12  N2 #9      C8 #10     H15       1  68   1   5     0      66.576     0.009   0.134  -0.112   0.329
 C12  N2 #9      C8 #10     H16       1  68   1   5     0    -175.990     0.003   0.134  -0.112   0.329
 C12  C11 #13    C10 #12    H19       1   1   1   5     0     -66.609    -0.077   0.639  -0.630   0.264
 C12  C11 #13    C10 #12    H20       1   1   1   5     0     175.986     0.001   0.639  -0.630   0.264
 O1   N2 #9      C7 #8      H13      32  68   1   5     0     177.376     0.001   0.072   0.218   0.093
 O1   N2 #9      C7 #8      H14      32  68   1   5     0     -67.295     0.239   0.072   0.218   0.093
 O1   N2 #9      C8 #10     H15      32  68   1   5     0    -172.912     0.007   0.072   0.218   0.093
 O1   N2 #9      C8 #10     H16      32  68   1   5     0     -55.478     0.206   0.072   0.218   0.093
 O1   N2 #9      C12 #14    H23      32  68   1   5     0     173.293     0.006   0.072   0.218   0.093
 O1   N2 #9      C12 #14    H24      32  68   1   5     0      56.620     0.209   0.072   0.218   0.093
 H1   C1 #1      C2 #2      H3        5   1   1   5     0     -61.401    -0.858   0.284  -1.386   0.314
 H1   C1 #1      C2 #2      H4        5   1   1   5     0      55.751    -0.721   0.284  -1.386   0.314
 H2   C1 #1      C2 #2      H3        5   1   1   5     0      55.054    -0.703   0.284  -1.386   0.314
 H2   C1 #1      C2 #2      H4        5   1   1   5     0     172.207    -0.011   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H5        5   1   1   5     0      64.215    -0.916   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H6        5   1   1   5     0     -53.385    -0.657   0.284  -1.386   0.314
 H4   C2 #2      C3 #3      H5        5   1   1   5     0     -52.875    -0.643   0.284  -1.386   0.314
 H4   C2 #2      C3 #3      H6        5   1   1   5     0    -170.476    -0.017   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H7        5   1   1   5     0      52.750    -0.639   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H8        5   1   1   5     0     -64.253    -0.917   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H7        5   1   1   5     0     170.341    -0.017   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H8        5   1   1   5     0      53.339    -0.656   0.284  -1.386   0.314
 H7   C4 #4      C5 #5      H9        5   1   1   5     0     -55.726    -0.721   0.284  -1.386   0.314
 H7   C4 #4      C5 #5      H10       5   1   1   5     0    -171.874    -0.012   0.284  -1.386   0.314
 H8   C4 #4      C5 #5      H9        5   1   1   5     0      61.312    -0.856   0.284  -1.386   0.314
 H8   C4 #4      C5 #5      H10       5   1   1   5     0     -54.837    -0.697   0.284  -1.386   0.314
 H11  C6 #7      C7 #8      H13       5   1   1   5     0     177.940    -0.001   0.284  -1.386   0.314
 H11  C6 #7      C7 #8      H14       5   1   1   5     0      56.687    -0.746   0.284  -1.386   0.314
 H12  C6 #7      C7 #8      H13       5   1   1   5     0     -65.875    -0.947   0.284  -1.386   0.314
 H12  C6 #7      C7 #8      H14       5   1   1   5     0     172.872    -0.009   0.284  -1.386   0.314
 H15  C8 #10     C9 #11     H17       5   1   1   5     0     175.135    -0.004   0.284  -1.386   0.314
 H15  C8 #10     C9 #11     H18       5   1   1   5     0      57.982    -0.778   0.284  -1.386   0.314
 H16  C8 #10     C9 #11     H17       5   1   1   5     0      53.635    -0.664   0.284  -1.386   0.314
 H16  C8 #10     C9 #11     H18       5   1   1   5     0     -63.518    -0.902   0.284  -1.386   0.314
 H17  C9 #11     C10 #12    H19       5   1   1   5     0    -171.613    -0.013   0.284  -1.386   0.314
 H17  C9 #11     C10 #12    H20       5   1   1   5     0     -54.225    -0.680   0.284  -1.386   0.314
 H18  C9 #11     C10 #12    H19       5   1   1   5     0     -54.683    -0.693   0.284  -1.386   0.314
 H18  C9 #11     C10 #12    H20       5   1   1   5     0      62.704    -0.886   0.284  -1.386   0.314
 H19  C10 #12    C11 #13    H21       5   1   1   5     0     171.834    -0.012   0.284  -1.386   0.314
 H19  C10 #12    C11 #13    H22       5   1   1   5     0      54.743    -0.694   0.284  -1.386   0.314
 H20  C10 #12    C11 #13    H21       5   1   1   5     0      54.429    -0.686   0.284  -1.386   0.314
 H20  C10 #12    C11 #13    H22       5   1   1   5     0     -62.662    -0.885   0.284  -1.386   0.314
 H21  C11 #13    C12 #14    H23       5   1   1   5     0    -176.071    -0.003   0.284  -1.386   0.314
 H21  C11 #13    C12 #14    H24       5   1   1   5     0     -54.423    -0.686   0.284  -1.386   0.314
 H22  C11 #13    C12 #14    H23       5   1   1   5     0     -58.689    -0.796   0.284  -1.386   0.314
 H22  C11 #13    C12 #14    H24       5   1   1   5     0      62.959    -0.891   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -25.5390


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.688    27.639    67.065   -39.426     9.743    -3.694

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.894    1.370    2.366   -0.996    0.000  3.938  0.068 
 C5 #5      C2 #2       2.898    1.344    2.330   -0.986    0.000  3.938  0.068 
 N1 #6      C3 #3       2.937    1.357    2.362   -1.005    0.000  3.984  0.070 
 C6 #7      C2 #2       3.789   -0.064    0.110   -0.174    0.000  3.938  0.068 
 C6 #7      C3 #3       4.318   -0.054    0.020   -0.074    0.000  3.938  0.068 
 C6 #7      C4 #4       3.808   -0.065    0.104   -0.169    0.000  3.938  0.068 
 C7 #8      C1 #1       3.795   -0.064    0.108   -0.173    4.477  3.938  0.068 
 C7 #8      C4 #4       4.448   -0.047    0.014   -0.061    0.000  3.938  0.068 
 C7 #8      C5 #5       3.073    0.602    1.278   -0.677    5.512  3.938  0.068 
 N2 #9      N1 #6       3.893   -0.071    0.077   -0.148    0.921  3.917  0.071 
 C8 #10     N1 #6       4.421   -0.053    0.018   -0.071  -15.402  3.984  0.070 
 C8 #10     C6 #7       3.129    0.451    1.053   -0.602    5.414  3.938  0.068 
 C9 #11     C7 #8       3.876   -0.067    0.083   -0.150    0.000  3.938  0.068 
 C10 #12    C7 #8       4.348   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C10 #12    N2 #9       2.976    0.758    1.515   -0.757    0.000  3.867  0.069 
 C11 #13    C7 #8       3.851   -0.067    0.090   -0.157    0.000  3.938  0.068 
 C11 #13    C8 #10      2.922    1.210    2.144   -0.934    0.000  3.938  0.068 
 C12 #14    C6 #7       3.877   -0.067    0.083   -0.150    4.383  3.938  0.068 
 C12 #14    C9 #11      2.915    1.250    2.200   -0.950    0.000  3.938  0.068 
 O1 #15     N1 #6       4.307   -0.051    0.016   -0.067   46.305  3.850  0.070 
 O1 #15     C6 #7       2.892    0.867    1.671   -0.803  -17.144  3.795  0.069 
 O1 #15     C9 #11      2.961    0.616    1.307   -0.691    0.000  3.795  0.069 
 O1 #15     C10 #12     3.543   -0.052    0.164   -0.216    0.000  3.795  0.069 
 O1 #15     C11 #13     2.950    0.651    1.358   -0.707    0.000  3.795  0.069 
 H1 #16     C3 #3       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H1 #16     C4 #4       3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H1 #16     C5 #5       3.373   -0.022    0.063   -0.086    0.000  3.599  0.028 
 H1 #16     C6 #7       2.644    0.568    0.980   -0.412    0.000  3.599  0.028 
 H2 #17     C3 #3       2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H2 #17     C4 #4       3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H2 #17     C5 #5       2.705    0.424    0.780   -0.356    0.000  3.599  0.028 
 H2 #17     C6 #7       2.667    0.511    0.902   -0.391    0.000  3.599  0.028 
 H3 #18     C4 #4       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H3 #18     C5 #5       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H3 #18     N1 #6       3.425   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H3 #18     H1 #16      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H3 #18     H2 #17      2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H4 #19     C4 #4       2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H4 #19     C5 #5       3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H4 #19     N1 #6       2.772    0.389    0.728   -0.339    0.000  3.667  0.028 
 H4 #19     H1 #16      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H4 #19     H2 #17      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #20     C1 #1       3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H5 #20     C5 #5       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H5 #20     N1 #6       3.909   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H5 #20     H3 #18      2.520    0.036    0.161   -0.126    0.000  2.970  0.022 
 H5 #20     H4 #19      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H6 #21     C1 #1       2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H6 #21     C5 #5       2.831    0.221    0.487   -0.266    0.000  3.599  0.028 
 H6 #21     N1 #6       3.389   -0.018    0.075   -0.093    0.000  3.667  0.028 
 H6 #21     H2 #17      2.678   -0.006    0.079   -0.085    0.000  2.970  0.022 
 H6 #21     H3 #18      2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H6 #21     H4 #19      3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #22     C1 #1       3.337   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H7 #22     C2 #2       2.809    0.248    0.528   -0.280    0.000  3.599  0.028 
 H7 #22     N1 #6       2.773    0.387    0.725   -0.339    0.000  3.667  0.028 
 H7 #22     H4 #19      2.676   -0.006    0.079   -0.085    0.000  2.970  0.022 
 H7 #22     H5 #20      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H7 #22     H6 #21      3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H8 #23     C1 #1       3.873   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H8 #23     C2 #2       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H8 #23     N1 #6       3.424   -0.021    0.066   -0.087    0.000  3.667  0.028 
 H8 #23     H5 #20      2.520    0.036    0.161   -0.126    0.000  2.970  0.022 
 H8 #23     H6 #21      2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H9 #24     C1 #1       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H9 #24     C2 #2       3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H9 #24     C3 #3       3.446   -0.026    0.049   -0.074    0.000  3.599  0.028 
 H9 #24     C6 #7       2.705    0.426    0.782   -0.357    0.000  3.599  0.028 
 H9 #24     C7 #8       2.739    0.359    0.689   -0.329    0.000  3.599  0.028 
 H9 #24     H7 #22      2.423    0.089    0.251   -0.162    0.000  2.970  0.022 
 H9 #24     H8 #23      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H10 #25    C1 #1       2.707    0.421    0.776   -0.355    0.000  3.599  0.028 
 H10 #25    C2 #2       3.320   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H10 #25    C3 #3       2.821    0.233    0.506   -0.273    0.000  3.599  0.028 
 H10 #25    C6 #7       2.692    0.452    0.820   -0.368    0.000  3.599  0.028 
 H10 #25    C7 #8       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H10 #25    H2 #17      2.529    0.032    0.154   -0.123    0.000  2.970  0.022 
 H10 #25    H6 #21      2.687   -0.008    0.075   -0.083    0.000  2.970  0.022 
 H10 #25    H7 #22      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #25    H8 #23      2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H11 #26    C1 #1       2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H11 #26    C5 #5       2.662    0.523    0.918   -0.395    0.000  3.599  0.028 
 H11 #26    N2 #9       2.857    0.120    0.348   -0.228    0.000  3.489  0.031 
 H11 #26    C8 #10      3.574   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H11 #26    O1 #15      2.622    0.318    0.667   -0.350    0.000  3.368  0.034 
 H11 #26    H1 #16      3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H11 #26    H2 #17      2.528    0.032    0.156   -0.123    0.000  2.970  0.022 
 H11 #26    H9 #24      3.002   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H11 #26    H10 #25     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H12 #27    C1 #1       2.533    0.936    1.479   -0.543    0.000  3.599  0.028 
 H12 #27    C5 #5       3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H12 #27    N2 #9       2.771    0.209    0.487   -0.278    0.000  3.489  0.031 
 H12 #27    C8 #10      2.746    0.347    0.671   -0.324    0.000  3.599  0.028 
 H12 #27    O1 #15      3.153   -0.027    0.079   -0.106    0.000  3.368  0.034 
 H12 #27    H1 #16      2.284    0.238    0.475   -0.237    0.000  2.970  0.022 
 H12 #27    H2 #17      2.842   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H13 #28    C5 #5       3.434   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H13 #28    N1 #6       2.750    0.432    0.789   -0.357    0.000  3.667  0.028 
 H13 #28    C8 #10      2.659    0.531    0.929   -0.398    0.000  3.599  0.028 
 H13 #28    C12 #14     2.675    0.491    0.874   -0.383    0.000  3.599  0.028 
 H13 #28    O1 #15      3.276   -0.034    0.049   -0.083    0.000  3.368  0.034 
 H13 #28    H9 #24      3.036   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13 #28    H11 #26     3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H13 #28    H12 #27     2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H14 #29    C5 #5       2.839    0.210    0.472   -0.261    0.000  3.599  0.028 
 H14 #29    N1 #6       2.846    0.267    0.554   -0.286    0.000  3.667  0.028 
 H14 #29    C8 #10      3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H14 #29    C12 #14     2.555    0.851    1.365   -0.514    0.000  3.599  0.028 
 H14 #29    O1 #15      2.615    0.330    0.685   -0.355    0.000  3.368  0.034 
 H14 #29    H9 #24      2.197    0.400    0.703   -0.303    0.000  2.970  0.022 
 H14 #29    H10 #25     3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H14 #29    H11 #26     2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H14 #29    H12 #27     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H15 #30    C6 #7       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H15 #30    C7 #8       2.633    0.599    1.023   -0.424    0.000  3.599  0.028 
 H15 #30    C10 #12     2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H15 #30    C11 #13     3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H15 #30    C12 #14     2.716    0.403    0.750   -0.348    0.000  3.599  0.028 
 H15 #30    O1 #15      3.283   -0.034    0.048   -0.081    0.000  3.368  0.034 
 H15 #30    H12 #27     2.969   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H15 #30    H13 #28     2.313    0.197    0.415   -0.218    0.000  2.970  0.022 
 H16 #31    C6 #7       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H16 #31    C7 #8       2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H16 #31    C10 #12     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H16 #31    C11 #13     3.897   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H16 #31    C12 #14     3.406   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H16 #31    O1 #15      2.569    0.426    0.825   -0.398    0.000  3.368  0.034 
 H16 #31    H11 #26     3.137   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H16 #31    H12 #27     2.111    0.644    1.036   -0.392    0.000  2.970  0.022 
 H16 #31    H13 #28     3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H17 #32    N2 #9       2.822    0.152    0.400   -0.247    0.000  3.489  0.031 
 H17 #32    C11 #13     2.799    0.262    0.549   -0.286    0.000  3.599  0.028 
 H17 #32    C12 #14     3.347   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H17 #32    O1 #15      2.708    0.187    0.471   -0.284    0.000  3.368  0.034 
 H17 #32    H15 #30     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H17 #32    H16 #31     2.445    0.075    0.227   -0.153    0.000  2.970  0.022 
 H18 #33    N2 #9       3.472   -0.031    0.033   -0.064    0.000  3.489  0.031 
 H18 #33    C11 #13     3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H18 #33    H15 #30     2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 H18 #33    H16 #31     2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H19 #34    N2 #9       3.405   -0.031    0.042   -0.073    0.000  3.489  0.031 
 H19 #34    C8 #10      2.816    0.239    0.514   -0.275    0.000  3.599  0.028 
 H19 #34    C12 #14     2.805    0.254    0.536   -0.282    0.000  3.599  0.028 
 H19 #34    H15 #30     2.669   -0.005    0.082   -0.086    0.000  2.970  0.022 
 H19 #34    H17 #32     3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H19 #34    H18 #33     2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H20 #35    C8 #10      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H20 #35    C12 #14     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H20 #35    H17 #32     2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H20 #35    H18 #33     2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H21 #36    N2 #9       2.820    0.154    0.403   -0.249    0.000  3.489  0.031 
 H21 #36    C8 #10      3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H21 #36    C9 #11      2.799    0.262    0.549   -0.286    0.000  3.599  0.028 
 H21 #36    O1 #15      2.692    0.208    0.503   -0.295    0.000  3.368  0.034 
 H21 #36    H17 #32     2.648   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H21 #36    H19 #34     3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H21 #36    H20 #35     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H22 #37    N2 #9       3.474   -0.031    0.033   -0.064    0.000  3.489  0.031 
 H22 #37    C9 #11      3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H22 #37    H19 #34     2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H22 #37    H20 #35     2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H23 #38    C7 #8       2.601    0.693    1.152   -0.459    0.000  3.599  0.028 
 H23 #38    C8 #10      2.708    0.419    0.773   -0.354    0.000  3.599  0.028 
 H23 #38    C9 #11      3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H23 #38    C10 #12     2.794    0.269    0.559   -0.290    0.000  3.599  0.028 
 H23 #38    O1 #15      3.278   -0.034    0.049   -0.082    0.000  3.368  0.034 
 H23 #38    H13 #28     2.337    0.169    0.373   -0.204    0.000  2.970  0.022 
 H23 #38    H14 #29     2.778   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H23 #38    H15 #30     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H23 #38    H19 #34     2.644   -0.001    0.092   -0.092    0.000  2.970  0.022 
 H23 #38    H21 #36     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H23 #38    H22 #37     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H24 #39    C7 #8       2.667    0.510    0.900   -0.390    0.000  3.599  0.028 
 H24 #39    C8 #10      3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H24 #39    C10 #12     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H24 #39    O1 #15      2.559    0.450    0.858   -0.408    0.000  3.368  0.034 
 H24 #39    H13 #28     3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H24 #39    H14 #29     2.281    0.243    0.481   -0.239    0.000  2.970  0.022 
 H24 #39    H21 #36     2.468    0.061    0.204   -0.144    0.000  2.970  0.022 
 H24 #39    H22 #37     2.517    0.037    0.164   -0.127    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CULVEK

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S           5
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    CL1 #2       12    O1 #3         6    O2 #4        32
 O3 #5         6    C1 #6         1    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        1    C6 #11        1    C7 #12        1
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5    H13 #26       5    H14 #27       5    H15 #28       5
 H16 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    CL1 #2      CL     O1 #3       OPO2   O2 #4       OP  
 O3 #5       OPO2   C1 #6       CR     C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      CR     C6 #11      CR     C7 #12      CR  
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HC     H14 #27     HC     H15 #28     HC  
 H16 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.558    CL1 #2    -0.316    O1 #3     -0.551    O2 #4     -0.700
 O3 #5     -0.551    C1 #6      0.280    C2 #7      0.000    C3 #8      0.280
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    CL1 #2     0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -28.97125
 
 Bond Stretching          3.42414
 Angle Bending           10.40377
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.61844
 Bond Torsion
     Rotatable Bonds     -0.26194
     Ring Bonds           5.04387
     Total Torsion        4.78194
 Nonbonded
     vdW Repulsion       48.92278
     vdW Attraction     -32.10824
     Net vdW             16.81454
 Electrostatic          -63.77719
 
     RMS gradient =  1.77E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      CL1 #2        25   12     0      2.001    2.023   -0.022     0.108     3.063
 P1 #1      O1 #3         25    6     0      1.610    1.630   -0.020     0.155     5.243
 P1 #1      O2 #4         25   32     0      1.496    1.510   -0.014     0.116     8.296
 P1 #1      O3 #5         25    6     0      1.609    1.630   -0.021     0.170     5.243
 O1 #3      C1 #6          6    1     0      1.414    1.418   -0.004     0.006     5.047
 O3 #5      C3 #8          6    1     0      1.423    1.418    0.005     0.008     5.047
 C1 #6      C2 #7          1    1     0      1.547    1.508    0.039     0.432     4.258
 C1 #6      H1 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #6      H2 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #7      C3 #8          1    1     0      1.560    1.508    0.052     0.746     4.258
 C2 #7      C4 #9          1    1     0      1.538    1.508    0.030     0.267     4.258
 C2 #7      C5 #10         1    1     0      1.540    1.508    0.032     0.293     4.258
 C3 #8      C6 #11         1    1     0      1.555    1.508    0.047     0.616     4.258
 C3 #8      H3 #16         1    5     0      1.098    1.093    0.005     0.009     4.766
 C4 #9      H4 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      H5 #18         1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #9      H6 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #10     H7 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #10     H8 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #10     H9 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #11     C7 #12         1    1     0      1.539    1.508    0.031     0.276     4.258
 C6 #11     C8 #13         1    1     0      1.534    1.508    0.026     0.189     4.258
 C6 #11     H10 #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #12     H11 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H12 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H13 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #13     H14 #27        1    5     0      1.090    1.093   -0.003     0.003     4.766
 C8 #13     H15 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #13     H16 #29        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     3.4241


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  P1 #1      O1    12   25    6    0     105.632     98.818      6.814      1.443      1.489
 CL1  P1 #1      O2    12   25   32    0     112.338    106.320      6.018      0.992      1.305
 CL1  P1 #1      O3    12   25    6    0     105.550     98.818      6.732      1.410      1.489
 O1   P1 #1      O2     6   25   32    0     114.601    109.688      4.913      0.767      1.501
 O1   P1 #1      O3     6   25    6    0     103.160     99.311      3.849      0.559      1.769
 O2   P1 #1      O3    32   25    6    0     114.577    109.688      4.889      0.760      1.501
 P1   O1 #3      C1    25    6    1    0     118.359    115.581      2.778      0.182      1.095
 P1   O3 #5      C3    25    6    1    0     119.611    115.581      4.030      0.379      1.095
 O1   C1 #6      C2     6    1    1    0     111.806    108.133      3.673      0.286      0.992
 O1   C1 #6      H1     6    1    5    0     109.171    108.577      0.594      0.006      0.781
 O1   C1 #6      H2     6    1    5    0     107.307    108.577     -1.270      0.028      0.781
 C2   C1 #6      H1     1    1    5    0     111.288    110.549      0.739      0.008      0.636
 C2   C1 #6      H2     1    1    5    0     110.597    110.549      0.048      0.000      0.636
 H1   C1 #6      H2     5    1    5    0     106.451    108.836     -2.385      0.065      0.516
 C1   C2 #7      C3     1    1    1    0     107.421    109.608     -2.187      0.091      0.851
 C1   C2 #7      C4     1    1    1    0     108.396    109.608     -1.212      0.028      0.851
 C1   C2 #7      C5     1    1    1    0     107.761    109.608     -1.847      0.064      0.851
 C3   C2 #7      C4     1    1    1    0     113.074    109.608      3.466      0.219      0.851
 C3   C2 #7      C5     1    1    1    0     111.226    109.608      1.618      0.048      0.851
 C4   C2 #7      C5     1    1    1    0     108.786    109.608     -0.822      0.013      0.851
 O3   C3 #8      C2     6    1    1    0     110.582    108.133      2.449      0.128      0.992
 O3   C3 #8      C6     6    1    1    0     108.162    108.133      0.029      0.000      0.992
 O3   C3 #8      H3     6    1    5    0     107.225    108.577     -1.352      0.032      0.781
 C2   C3 #8      C6     1    1    1    0     117.519    109.608      7.911      1.103      0.851
 C2   C3 #8      H3     1    1    5    0     106.329    110.549     -4.220      0.256      0.636
 C6   C3 #8      H3     1    1    5    0     106.496    110.549     -4.053      0.235      0.636
 C2   C4 #9      H4     1    1    5    0     112.118    110.549      1.569      0.034      0.636
 C2   C4 #9      H5     1    1    5    0     110.901    110.549      0.352      0.002      0.636
 C2   C4 #9      H6     1    1    5    0     111.425    110.549      0.876      0.011      0.636
 H4   C4 #9      H5     5    1    5    0     107.395    108.836     -1.441      0.024      0.516
 H4   C4 #9      H6     5    1    5    0     108.402    108.836     -0.434      0.002      0.516
 H5   C4 #9      H6     5    1    5    0     106.341    108.836     -2.495      0.072      0.516
 C2   C5 #10     H7     1    1    5    0     110.989    110.549      0.440      0.003      0.636
 C2   C5 #10     H8     1    1    5    0     111.979    110.549      1.430      0.028      0.636
 C2   C5 #10     H9     1    1    5    0     111.176    110.549      0.627      0.005      0.636
 H7   C5 #10     H8     5    1    5    0     106.948    108.836     -1.888      0.041      0.516
 H7   C5 #10     H9     5    1    5    0     107.576    108.836     -1.260      0.018      0.516
 H8   C5 #10     H9     5    1    5    0     107.957    108.836     -0.879      0.009      0.516
 C3   C6 #11     C7     1    1    1    0     109.239    109.608     -0.369      0.003      0.851
 C3   C6 #11     C8     1    1    1    0     114.735    109.608      5.127      0.473      0.851
 C3   C6 #11     H10    1    1    5    0     109.868    110.549     -0.681      0.006      0.636
 C7   C6 #11     C8     1    1    1    0     107.571    109.608     -2.037      0.079      0.851
 C7   C6 #11     H10    1    1    5    0     106.540    110.549     -4.009      0.230      0.636
 C8   C6 #11     H10    1    1    5    0     108.553    110.549     -1.996      0.056      0.636
 C6   C7 #12     H11    1    1    5    0     110.813    110.549      0.264      0.001      0.636
 C6   C7 #12     H12    1    1    5    0     111.455    110.549      0.906      0.011      0.636
 C6   C7 #12     H13    1    1    5    0     110.856    110.549      0.307      0.001      0.636
 H11  C7 #12     H12    5    1    5    0     108.097    108.836     -0.739      0.006      0.516
 H11  C7 #12     H13    5    1    5    0     107.422    108.836     -1.414      0.023      0.516
 H12  C7 #12     H13    5    1    5    0     108.046    108.836     -0.790      0.007      0.516
 C6   C8 #13     H14    1    1    5    0     112.482    110.549      1.933      0.051      0.636
 C6   C8 #13     H15    1    1    5    0     111.792    110.549      1.243      0.021      0.636
 C6   C8 #13     H16    1    1    5    0     110.262    110.549     -0.287      0.001      0.636
 H14  C8 #13     H15    5    1    5    0     107.986    108.836     -0.850      0.008      0.516
 H14  C8 #13     H16    5    1    5    0     106.804    108.836     -2.032      0.047      0.516
 H15  C8 #13     H16    5    1    5    0     107.249    108.836     -1.587      0.029      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.4038


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  P1 #1      O1    12   25    6    0     105.632      6.814     -0.022     -0.093      0.250
 O1   P1 #1      CL1    6   25   12    0     105.632      6.814     -0.020     -0.085      0.250
 CL1  P1 #1      O2    12   25   32    0     112.338      6.018     -0.022     -0.082      0.250
 O2   P1 #1      CL1   32   25   12    0     112.338      6.018     -0.014     -0.052      0.250
 CL1  P1 #1      O3    12   25    6    0     105.550      6.732     -0.022     -0.092      0.250
 O3   P1 #1      CL1    6   25   12    0     105.550      6.732     -0.021     -0.088      0.250
 O1   P1 #1      O2     6   25   32    0     114.601      4.913     -0.020     -0.073      0.300
 O2   P1 #1      O1    32   25    6    0     114.601      4.913     -0.014     -0.051      0.300
 O1   P1 #1      O3     6   25    6    0     103.160      3.849     -0.020     -0.058      0.300
 O3   P1 #1      O1     6   25    6    0     103.160      3.849     -0.021     -0.060      0.300
 O2   P1 #1      O3    32   25    6    0     114.577      4.889     -0.014     -0.051      0.300
 O3   P1 #1      O2     6   25   32    0     114.577      4.889     -0.021     -0.077      0.300
 P1   O1 #3      C1    25    6    1    0     118.359      2.778     -0.020     -0.069      0.500
 C1   O1 #3      P1     1    6   25    0     118.359      2.778     -0.004     -0.008      0.300
 P1   O3 #5      C3    25    6    1    0     119.611      4.030     -0.021     -0.105      0.500
 C3   O3 #5      P1     1    6   25    0     119.611      4.030      0.005      0.015      0.300
 O1   C1 #6      C2     6    1    1    0     111.806      3.673     -0.004     -0.015      0.417
 C2   C1 #6      O1     1    1    6    0     111.806      3.673      0.039      0.062      0.173
 O1   C1 #6      H1     6    1    5    0     109.171      0.594     -0.004     -0.003      0.436
 H1   C1 #6      O1     5    1    6    0     109.171      0.594      0.003      0.000      0.013
 O1   C1 #6      H2     6    1    5    0     107.307     -1.270     -0.004      0.006      0.436
 H2   C1 #6      O1     5    1    6    0     107.307     -1.270      0.003      0.000      0.013
 C2   C1 #6      H1     1    1    5    0     111.288      0.739      0.039      0.016      0.227
 H1   C1 #6      C2     5    1    1    0     111.288      0.739      0.003      0.000      0.070
 C2   C1 #6      H2     1    1    5    0     110.597      0.048      0.039      0.001      0.227
 H2   C1 #6      C2     5    1    1    0     110.597      0.048      0.003      0.000      0.070
 H1   C1 #6      H2     5    1    5    0     106.451     -2.385      0.003     -0.002      0.115
 H2   C1 #6      H1     5    1    5    0     106.451     -2.385      0.003     -0.002      0.115
 C1   C2 #7      C3     1    1    1    0     107.421     -2.187      0.039     -0.044      0.206
 C3   C2 #7      C1     1    1    1    0     107.421     -2.187      0.052     -0.059      0.206
 C1   C2 #7      C4     1    1    1    0     108.396     -1.212      0.039     -0.024      0.206
 C4   C2 #7      C1     1    1    1    0     108.396     -1.212      0.030     -0.019      0.206
 C1   C2 #7      C5     1    1    1    0     107.761     -1.847      0.039     -0.037      0.206
 C5   C2 #7      C1     1    1    1    0     107.761     -1.847      0.032     -0.031      0.206
 C3   C2 #7      C4     1    1    1    0     113.074      3.466      0.052      0.093      0.206
 C4   C2 #7      C3     1    1    1    0     113.074      3.466      0.030      0.055      0.206
 C3   C2 #7      C5     1    1    1    0     111.226      1.618      0.052      0.043      0.206
 C5   C2 #7      C3     1    1    1    0     111.226      1.618      0.032      0.027      0.206
 C4   C2 #7      C5     1    1    1    0     108.786     -0.822      0.030     -0.013      0.206
 C5   C2 #7      C4     1    1    1    0     108.786     -0.822      0.032     -0.014      0.206
 O3   C3 #8      C2     6    1    1    0     110.582      2.449      0.005      0.012      0.417
 C2   C3 #8      O3     1    1    6    0     110.582      2.449      0.052      0.055      0.173
 O3   C3 #8      C6     6    1    1    0     108.162      0.029      0.005      0.000      0.417
 C6   C3 #8      O3     1    1    6    0     108.162      0.029      0.047      0.001      0.173
 O3   C3 #8      H3     6    1    5    0     107.225     -1.352      0.005     -0.007      0.436
 H3   C3 #8      O3     5    1    6    0     107.225     -1.352      0.005      0.000      0.013
 C2   C3 #8      C6     1    1    1    0     117.519      7.911      0.052      0.213      0.206
 C6   C3 #8      C2     1    1    1    0     117.519      7.911      0.047      0.192      0.206
 C2   C3 #8      H3     1    1    5    0     106.329     -4.220      0.052     -0.125      0.227
 H3   C3 #8      C2     5    1    1    0     106.329     -4.220      0.005     -0.004      0.070
 C6   C3 #8      H3     1    1    5    0     106.496     -4.053      0.047     -0.109      0.227
 H3   C3 #8      C6     5    1    1    0     106.496     -4.053      0.005     -0.004      0.070
 C2   C4 #9      H4     1    1    5    0     112.118      1.569      0.030      0.027      0.227
 H4   C4 #9      C2     5    1    1    0     112.118      1.569      0.002      0.000      0.070
 C2   C4 #9      H5     1    1    5    0     110.901      0.352      0.030      0.006      0.227
 H5   C4 #9      C2     5    1    1    0     110.901      0.352      0.004      0.000      0.070
 C2   C4 #9      H6     1    1    5    0     111.425      0.876      0.030      0.015      0.227
 H6   C4 #9      C2     5    1    1    0     111.425      0.876      0.001      0.000      0.070
 H4   C4 #9      H5     5    1    5    0     107.395     -1.441      0.002     -0.001      0.115
 H5   C4 #9      H4     5    1    5    0     107.395     -1.441      0.004     -0.001      0.115
 H4   C4 #9      H6     5    1    5    0     108.402     -0.434      0.002      0.000      0.115
 H6   C4 #9      H4     5    1    5    0     108.402     -0.434      0.001      0.000      0.115
 H5   C4 #9      H6     5    1    5    0     106.341     -2.495      0.004     -0.003      0.115
 H6   C4 #9      H5     5    1    5    0     106.341     -2.495      0.001     -0.001      0.115
 C2   C5 #10     H7     1    1    5    0     110.989      0.440      0.032      0.008      0.227
 H7   C5 #10     C2     5    1    1    0     110.989      0.440      0.003      0.000      0.070
 C2   C5 #10     H8     1    1    5    0     111.979      1.430      0.032      0.026      0.227
 H8   C5 #10     C2     5    1    1    0     111.979      1.430      0.001      0.000      0.070
 C2   C5 #10     H9     1    1    5    0     111.176      0.627      0.032      0.011      0.227
 H9   C5 #10     C2     5    1    1    0     111.176      0.627      0.003      0.000      0.070
 H7   C5 #10     H8     5    1    5    0     106.948     -1.888      0.003     -0.002      0.115
 H8   C5 #10     H7     5    1    5    0     106.948     -1.888      0.001     -0.001      0.115
 H7   C5 #10     H9     5    1    5    0     107.576     -1.260      0.003     -0.001      0.115
 H9   C5 #10     H7     5    1    5    0     107.576     -1.260      0.003     -0.001      0.115
 H8   C5 #10     H9     5    1    5    0     107.957     -0.879      0.001      0.000      0.115
 H9   C5 #10     H8     5    1    5    0     107.957     -0.879      0.003     -0.001      0.115
 C3   C6 #11     C7     1    1    1    0     109.239     -0.369      0.047     -0.009      0.206
 C7   C6 #11     C3     1    1    1    0     109.239     -0.369      0.031     -0.006      0.206
 C3   C6 #11     C8     1    1    1    0     114.735      5.127      0.047      0.125      0.206
 C8   C6 #11     C3     1    1    1    0     114.735      5.127      0.026      0.068      0.206
 C3   C6 #11     H10    1    1    5    0     109.868     -0.681      0.047     -0.018      0.227
 H10  C6 #11     C3     5    1    1    0     109.868     -0.681      0.001      0.000      0.070
 C7   C6 #11     C8     1    1    1    0     107.571     -2.037      0.031     -0.033      0.206
 C8   C6 #11     C7     1    1    1    0     107.571     -2.037      0.026     -0.027      0.206
 C7   C6 #11     H10    1    1    5    0     106.540     -4.009      0.031     -0.071      0.227
 H10  C6 #11     C7     5    1    1    0     106.540     -4.009      0.001     -0.001      0.070
 C8   C6 #11     H10    1    1    5    0     108.553     -1.996      0.026     -0.029      0.227
 H10  C6 #11     C8     5    1    1    0     108.553     -1.996      0.001     -0.001      0.070
 C6   C7 #12     H11    1    1    5    0     110.813      0.264      0.031      0.005      0.227
 H11  C7 #12     C6     5    1    1    0     110.813      0.264      0.002      0.000      0.070
 C6   C7 #12     H12    1    1    5    0     111.455      0.906      0.031      0.016      0.227
 H12  C7 #12     C6     5    1    1    0     111.455      0.906      0.002      0.000      0.070
 C6   C7 #12     H13    1    1    5    0     110.856      0.307      0.031      0.005      0.227
 H13  C7 #12     C6     5    1    1    0     110.856      0.307      0.002      0.000      0.070
 H11  C7 #12     H12    5    1    5    0     108.097     -0.739      0.002      0.000      0.115
 H12  C7 #12     H11    5    1    5    0     108.097     -0.739      0.002     -0.001      0.115
 H11  C7 #12     H13    5    1    5    0     107.422     -1.414      0.002     -0.001      0.115
 H13  C7 #12     H11    5    1    5    0     107.422     -1.414      0.002     -0.001      0.115
 H12  C7 #12     H13    5    1    5    0     108.046     -0.790      0.002     -0.001      0.115
 H13  C7 #12     H12    5    1    5    0     108.046     -0.790      0.002     -0.001      0.115
 C6   C8 #13     H14    1    1    5    0     112.482      1.933      0.026      0.028      0.227
 H14  C8 #13     C6     5    1    1    0     112.482      1.933     -0.003     -0.001      0.070
 C6   C8 #13     H15    1    1    5    0     111.792      1.243      0.026      0.018      0.227
 H15  C8 #13     C6     5    1    1    0     111.792      1.243      0.002      0.000      0.070
 C6   C8 #13     H16    1    1    5    0     110.262     -0.287      0.026     -0.004      0.227
 H16  C8 #13     C6     5    1    1    0     110.262     -0.287      0.003      0.000      0.070
 H14  C8 #13     H15    5    1    5    0     107.986     -0.850     -0.003      0.001      0.115
 H15  C8 #13     H14    5    1    5    0     107.986     -0.850      0.002     -0.001      0.115
 H14  C8 #13     H16    5    1    5    0     106.804     -2.032     -0.003      0.002      0.115
 H16  C8 #13     H14    5    1    5    0     106.804     -2.032      0.003     -0.002      0.115
 H15  C8 #13     H16    5    1    5    0     107.249     -1.587      0.002     -0.001      0.115
 H16  C8 #13     H15    5    1    5    0     107.249     -1.587      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6184


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #3      C1 #6      C2       25   6   1   1     0      57.088     0.001   0.000   0.000   0.200
 P1   O1 #3      C1 #6      H1       25   6   1   5     0     -66.491     0.002   0.000   0.000   0.061
 P1   O1 #3      C1 #6      H2       25   6   1   5     0     178.523     0.000   0.000   0.000   0.061
 P1   O3 #5      C3 #8      C2       25   6   1   1     0     -55.712     0.003   0.000   0.000   0.200
 P1   O3 #5      C3 #8      C6       25   6   1   1     0     174.302     0.004   0.000   0.000   0.200
 P1   O3 #5      C3 #8      H3       25   6   1   5     0      59.809     0.000   0.000   0.000   0.061
 CL1  P1 #1      O1 #3      C1       12  25   6   1     0      65.827     0.015   0.000   0.000   0.650
 CL1  P1 #1      O3 #5      C3       12  25   6   1     0     -65.867     0.015   0.000   0.000   0.650
 O1   P1 #1      O3 #5      C3        6  25   6   1     0      44.761     0.117   0.000   0.000   0.777
 O1   C1 #6      C2 #7      C3        6   1   1   1     0     -59.619     0.790  -0.688   1.757   0.477
 O1   C1 #6      C2 #7      C4        6   1   1   1     0      62.876     0.894  -0.688   1.757   0.477
 O1   C1 #6      C2 #7      C5        6   1   1   1     0    -179.550     0.000  -0.688   1.757   0.477
 O2   P1 #1      O1 #3      C1       32  25   6   1     0    -169.967     0.078   1.205   0.914   0.612
 O2   P1 #1      O3 #5      C3       32  25   6   1     0     170.003     0.078   1.205   0.914   0.612
 O3   P1 #1      O1 #3      C1        6  25   6   1     0     -44.740     0.118   0.000   0.000   0.777
 O3   C3 #8      C2 #7      C1        6   1   1   1     0      58.179     0.744  -0.688   1.757   0.477
 O3   C3 #8      C2 #7      C4        6   1   1   1     0     -61.371     0.845  -0.688   1.757   0.477
 O3   C3 #8      C2 #7      C5        6   1   1   1     0     175.880     0.014  -0.688   1.757   0.477
 O3   C3 #8      C6 #11     C7        6   1   1   1     0     -78.874     1.388  -0.688   1.757   0.477
 O3   C3 #8      C6 #11     C8        6   1   1   1     0      41.978     0.285  -0.688   1.757   0.477
 O3   C3 #8      C6 #11     H10       6   1   1   5     0     164.592     0.107  -0.654   1.072   0.279
 C1   C2 #7      C3 #8      C6        1   1   1   1     0    -176.997     0.004   0.103   0.681   0.332
 C1   C2 #7      C3 #8      H3        1   1   1   5     0     -57.900     0.038   0.639  -0.630   0.264
 C1   C2 #7      C4 #9      H4        1   1   1   5     0     -70.766    -0.116   0.639  -0.630   0.264
 C1   C2 #7      C4 #9      H5        1   1   1   5     0      49.277     0.186   0.639  -0.630   0.264
 C1   C2 #7      C4 #9      H6        1   1   1   5     0     167.531     0.005   0.639  -0.630   0.264
 C1   C2 #7      C5 #10     H7        1   1   1   5     0     -54.359     0.095   0.639  -0.630   0.264
 C1   C2 #7      C5 #10     H8        1   1   1   5     0    -173.801     0.001   0.639  -0.630   0.264
 C1   C2 #7      C5 #10     H9        1   1   1   5     0      65.342    -0.062   0.639  -0.630   0.264
 C2   C3 #8      C6 #11     C7        1   1   1   1     0     155.105     0.248   0.103   0.681   0.332
 C2   C3 #8      C6 #11     C8        1   1   1   1     0     -84.043     0.846   0.103   0.681   0.332
 C2   C3 #8      C6 #11     H10       1   1   1   5     0      38.571     0.399   0.639  -0.630   0.264
 C3   C2 #7      C1 #6      H1        1   1   1   5     0      62.758    -0.031   0.639  -0.630   0.264
 C3   C2 #7      C1 #6      H2        1   1   1   5     0    -179.134     0.000   0.639  -0.630   0.264
 C3   C2 #7      C4 #9      H4        1   1   1   5     0      48.222     0.206   0.639  -0.630   0.264
 C3   C2 #7      C4 #9      H5        1   1   1   5     0     168.265     0.005   0.639  -0.630   0.264
 C3   C2 #7      C4 #9      H6        1   1   1   5     0     -73.482    -0.137   0.639  -0.630   0.264
 C3   C2 #7      C5 #10     H7        1   1   1   5     0    -171.854     0.002   0.639  -0.630   0.264
 C3   C2 #7      C5 #10     H8        1   1   1   5     0      68.704    -0.098   0.639  -0.630   0.264
 C3   C2 #7      C5 #10     H9        1   1   1   5     0     -52.152     0.134   0.639  -0.630   0.264
 C3   C6 #11     C7 #12     H11       1   1   1   5     0     -59.238     0.018   0.639  -0.630   0.264
 C3   C6 #11     C7 #12     H12       1   1   1   5     0      61.188    -0.010   0.639  -0.630   0.264
 C3   C6 #11     C7 #12     H13       1   1   1   5     0    -178.420     0.000   0.639  -0.630   0.264
 C3   C6 #11     C8 #13     H14       1   1   1   5     0      60.638    -0.002   0.639  -0.630   0.264
 C3   C6 #11     C8 #13     H15       1   1   1   5     0     -61.054    -0.008   0.639  -0.630   0.264
 C3   C6 #11     C8 #13     H16       1   1   1   5     0     179.736     0.000   0.639  -0.630   0.264
 C4   C2 #7      C1 #6      H1        1   1   1   5     0    -174.746     0.001   0.639  -0.630   0.264
 C4   C2 #7      C1 #6      H2        1   1   1   5     0     -56.639     0.058   0.639  -0.630   0.264
 C4   C2 #7      C3 #8      C6        1   1   1   1     0      63.453     0.622   0.103   0.681   0.332
 C4   C2 #7      C3 #8      H3        1   1   1   5     0    -177.450     0.000   0.639  -0.630   0.264
 C4   C2 #7      C5 #10     H7        1   1   1   5     0      62.962    -0.033   0.639  -0.630   0.264
 C4   C2 #7      C5 #10     H8        1   1   1   5     0     -56.480     0.060   0.639  -0.630   0.264
 C4   C2 #7      C5 #10     H9        1   1   1   5     0    -177.336     0.000   0.639  -0.630   0.264
 C5   C2 #7      C1 #6      H1        1   1   1   5     0     -57.173     0.049   0.639  -0.630   0.264
 C5   C2 #7      C1 #6      H2        1   1   1   5     0      60.935    -0.006   0.639  -0.630   0.264
 C5   C2 #7      C3 #8      C6        1   1   1   1     0     -59.296     0.581   0.103   0.681   0.332
 C5   C2 #7      C3 #8      H3        1   1   1   5     0      59.800     0.010   0.639  -0.630   0.264
 C5   C2 #7      C4 #9      H4        1   1   1   5     0     172.318     0.002   0.639  -0.630   0.264
 C5   C2 #7      C4 #9      H5        1   1   1   5     0     -67.640    -0.087   0.639  -0.630   0.264
 C5   C2 #7      C4 #9      H6        1   1   1   5     0      50.614     0.162   0.639  -0.630   0.264
 C7   C6 #11     C3 #8      H3        1   1   1   5     0      36.097     0.450   0.639  -0.630   0.264
 C7   C6 #11     C8 #13     H14       1   1   1   5     0    -177.597     0.000   0.639  -0.630   0.264
 C7   C6 #11     C8 #13     H15       1   1   1   5     0      60.711    -0.003   0.639  -0.630   0.264
 C7   C6 #11     C8 #13     H16       1   1   1   5     0     -58.499     0.029   0.639  -0.630   0.264
 C8   C6 #11     C3 #8      H3        1   1   1   5     0     156.950     0.014   0.639  -0.630   0.264
 C8   C6 #11     C7 #12     H11       1   1   1   5     0     175.635     0.001   0.639  -0.630   0.264
 C8   C6 #11     C7 #12     H12       1   1   1   5     0     -63.938    -0.046   0.639  -0.630   0.264
 C8   C6 #11     C7 #12     H13       1   1   1   5     0      56.453     0.061   0.639  -0.630   0.264
 H3   C3 #8      C6 #11     H10       5   1   1   5     0     -80.437    -1.101   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H11       5   1   1   5     0      59.391    -0.812   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H12       5   1   1   5     0     179.818     0.000   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H13       5   1   1   5     0     -59.791    -0.822   0.284  -1.386   0.314
 H10  C6 #11     C8 #13     H14       5   1   1   5     0     -62.682    -0.885   0.284  -1.386   0.314
 H10  C6 #11     C8 #13     H15       5   1   1   5     0     175.625    -0.004   0.284  -1.386   0.314
 H10  C6 #11     C8 #13     H16       5   1   1   5     0      56.416    -0.739   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.7819


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -47.225    16.815    48.923   -32.108   -63.777    -0.262

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      CL1 #2      3.355    0.339    1.215   -0.876   -6.471  4.017  0.136 
 C1 #6      O2 #4       3.895   -0.067    0.049   -0.116  -12.374  3.795  0.069 
 C1 #6      O3 #5       2.872    0.861    1.654   -0.793  -13.156  3.771  0.068 
 C2 #7      P1 #1       3.073    0.784    1.901   -1.117    0.000  3.842  0.131 
 C2 #7      CL1 #2      4.044   -0.136    0.125   -0.260    0.000  4.017  0.136 
 C2 #7      O2 #4       4.372   -0.044    0.011   -0.054    0.000  3.795  0.069 
 C3 #8      CL1 #2      3.378    0.285    1.123   -0.838   -6.428  4.017  0.136 
 C3 #8      O1 #3       2.900    0.749    1.494   -0.745  -13.029  3.771  0.068 
 C3 #8      O2 #4       3.913   -0.066    0.047   -0.113  -12.319  3.795  0.069 
 C4 #9      P1 #1       3.663   -0.118    0.240   -0.358    0.000  3.842  0.131 
 C4 #9      O1 #3       2.941    0.609    1.290   -0.681    0.000  3.771  0.068 
 C4 #9      O3 #5       3.010    0.418    1.004   -0.586    0.000  3.771  0.068 
 C5 #10     P1 #1       4.483   -0.078    0.017   -0.095    0.000  3.842  0.131 
 C5 #10     O1 #3       3.767   -0.068    0.069   -0.137    0.000  3.771  0.068 
 C5 #10     O3 #5       3.808   -0.068    0.060   -0.127    0.000  3.771  0.068 
 C6 #11     P1 #1       3.944   -0.127    0.093   -0.221    0.000  3.842  0.131 
 C6 #11     CL1 #2      4.657   -0.083    0.020   -0.103    0.000  4.017  0.136 
 C6 #11     C1 #6       3.958   -0.068    0.064   -0.131    0.000  3.938  0.068 
 C6 #11     C4 #9       3.235    0.245    0.732   -0.487    0.000  3.938  0.068 
 C6 #11     C5 #10      3.160    0.383    0.949   -0.566    0.000  3.938  0.068 
 C7 #12     P1 #1       4.496   -0.077    0.017   -0.093    0.000  3.842  0.131 
 C7 #12     CL1 #2      4.687   -0.081    0.018   -0.099    0.000  4.017  0.136 
 C7 #12     O3 #5       3.076    0.283    0.794   -0.511    0.000  3.771  0.068 
 C7 #12     C2 #7       3.926   -0.068    0.070   -0.138    0.000  3.938  0.068 
 C7 #12     C5 #10      4.312   -0.054    0.021   -0.075    0.000  3.938  0.068 
 C8 #13     P1 #1       4.391   -0.086    0.023   -0.109    0.000  3.842  0.131 
 C8 #13     O3 #5       2.817    1.111    2.007   -0.896    0.000  3.771  0.068 
 C8 #13     C2 #7       3.459    0.022    0.337   -0.315    0.000  3.938  0.068 
 C8 #13     C4 #9       3.350    0.103    0.490   -0.388    0.000  3.938  0.068 
 C8 #13     C5 #10      4.187   -0.060    0.031   -0.091    0.000  3.938  0.068 
 H1 #14     P1 #1       2.890    0.139    0.522   -0.382    0.000  3.449  0.061 
 H1 #14     CL1 #2      2.916    0.424    0.928   -0.504    0.000  3.713  0.053 
 H1 #14     O3 #5       3.265   -0.035    0.045   -0.080    0.000  3.325  0.035 
 H1 #14     C3 #8       2.772    0.303    0.608   -0.305    0.000  3.599  0.028 
 H1 #14     C4 #9       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H1 #14     C5 #10      2.720    0.394    0.738   -0.344    0.000  3.599  0.028 
 H2 #15     P1 #1       3.513   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H2 #15     C3 #8       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H2 #15     C4 #9       2.717    0.400    0.746   -0.346    0.000  3.599  0.028 
 H2 #15     C5 #10      2.741    0.355    0.683   -0.328    0.000  3.599  0.028 
 H3 #16     P1 #1       2.837    0.213    0.644   -0.431    0.000  3.449  0.061 
 H3 #16     CL1 #2      2.867    0.547    1.109   -0.562    0.000  3.713  0.053 
 H3 #16     O1 #3       3.187   -0.033    0.060   -0.093    0.000  3.325  0.035 
 H3 #16     C1 #6       2.660    0.528    0.926   -0.397    0.000  3.599  0.028 
 H3 #16     C4 #9       3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H3 #16     C5 #10      2.745    0.348    0.673   -0.325    0.000  3.599  0.028 
 H3 #16     C7 #12      2.526    0.963    1.514   -0.552    0.000  3.599  0.028 
 H3 #16     C8 #13      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H3 #16     H1 #14      2.466    0.062    0.206   -0.144    0.000  2.970  0.022 
 H4 #17     P1 #1       3.210   -0.044    0.150   -0.194    0.000  3.449  0.061 
 H4 #17     O1 #3       2.740    0.119    0.367   -0.248    0.000  3.325  0.035 
 H4 #17     O3 #5       2.654    0.218    0.523   -0.305    0.000  3.325  0.035 
 H4 #17     C1 #6       2.855    0.192    0.445   -0.252    0.000  3.599  0.028 
 H4 #17     C3 #8       2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H4 #17     C5 #10      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H4 #17     C6 #11      3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H4 #17     C8 #13      3.236   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H5 #18     O1 #3       3.171   -0.032    0.064   -0.096    0.000  3.325  0.035 
 H5 #18     C1 #6       2.662    0.522    0.917   -0.395    0.000  3.599  0.028 
 H5 #18     C3 #8       3.528   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H5 #18     C5 #10      2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H5 #18     H2 #15      2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H6 #19     O3 #5       3.565   -0.030    0.014   -0.045    0.000  3.325  0.035 
 H6 #19     C1 #6       3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H6 #19     C3 #8       2.961    0.098    0.298   -0.200    0.000  3.599  0.028 
 H6 #19     C5 #10      2.684    0.471    0.846   -0.375    0.000  3.599  0.028 
 H6 #19     C6 #11      3.064    0.042    0.202   -0.160    0.000  3.599  0.028 
 H6 #19     C8 #13      2.957    0.101    0.302   -0.201    0.000  3.599  0.028 
 H7 #20     C1 #6       2.691    0.454    0.823   -0.369    0.000  3.599  0.028 
 H7 #20     C3 #8       3.514   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H7 #20     C4 #9       2.777    0.296    0.598   -0.302    0.000  3.599  0.028 
 H7 #20     H1 #14      2.980   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H7 #20     H2 #15      2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H7 #20     H5 #18      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H7 #20     H6 #19      3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H8 #21     C1 #6       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H8 #21     C3 #8       2.897    0.149    0.379   -0.230    0.000  3.599  0.028 
 H8 #21     C4 #9       2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H8 #21     C6 #11      2.930    0.121    0.335   -0.213    0.000  3.599  0.028 
 H8 #21     C8 #13      3.819   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H8 #21     H6 #19      2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H9 #22     C1 #6       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H9 #22     C3 #8       2.755    0.332    0.649   -0.318    0.000  3.599  0.028 
 H9 #22     C4 #9       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H9 #22     C6 #11      3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H9 #22     H1 #14      2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H9 #22     H3 #16      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H10 #23    O3 #5       3.345   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H10 #23    C2 #7       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H10 #23    C4 #9       3.348   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H10 #23    C5 #10      2.726    0.383    0.723   -0.340    0.000  3.599  0.028 
 H10 #23    H3 #16      2.611    0.006    0.106   -0.100    0.000  2.970  0.022 
 H10 #23    H6 #19      2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H10 #23    H8 #21      2.187    0.424    0.736   -0.312    0.000  2.970  0.022 
 H10 #23    H9 #22      2.958   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H11 #24    O3 #5       3.528   -0.031    0.016   -0.048    0.000  3.325  0.035 
 H11 #24    C3 #8       2.761    0.321    0.634   -0.313    0.000  3.599  0.028 
 H11 #24    C8 #13      3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H11 #24    H3 #16      2.324    0.183    0.395   -0.211    0.000  2.970  0.022 
 H11 #24    H10 #23     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H12 #25    O3 #5       2.813    0.063    0.272   -0.209    0.000  3.325  0.035 
 H12 #25    C3 #8       2.786    0.281    0.576   -0.295    0.000  3.599  0.028 
 H12 #25    C8 #13      2.764    0.316    0.627   -0.311    0.000  3.599  0.028 
 H12 #25    H3 #16      2.787   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H12 #25    H10 #23     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H13 #26    C3 #8       3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H13 #26    C8 #13      2.693    0.450    0.817   -0.367    0.000  3.599  0.028 
 H13 #26    H10 #23     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H14 #27    O3 #5       3.118   -0.028    0.079   -0.107    0.000  3.325  0.035 
 H14 #27    C2 #7       3.256   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H14 #27    C3 #8       2.895    0.152    0.383   -0.231    0.000  3.599  0.028 
 H14 #27    C4 #9       2.688    0.461    0.832   -0.371    0.000  3.599  0.028 
 H14 #27    C7 #12      3.457   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H14 #27    H4 #17      2.570    0.018    0.128   -0.111    0.000  2.970  0.022 
 H14 #27    H6 #19      2.134    0.571    0.936   -0.366    0.000  2.970  0.022 
 H14 #27    H10 #23     2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H15 #28    O3 #5       2.552    0.401    0.793   -0.392    0.000  3.325  0.035 
 H15 #28    C3 #8       2.890    0.156    0.390   -0.233    0.000  3.599  0.028 
 H15 #28    C4 #9       3.812   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H15 #28    C7 #12      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H15 #28    H10 #23     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H15 #28    H12 #25     2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H15 #28    H13 #26     3.041   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H16 #29    C3 #8       3.540   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H16 #29    C7 #12      2.699    0.437    0.798   -0.361    0.000  3.599  0.028 
 H16 #29    H10 #23     2.463    0.063    0.209   -0.146    0.000  2.970  0.022 
 H16 #29    H12 #25     3.098   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H16 #29    H13 #26     2.448    0.072    0.224   -0.151    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUNVAI

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C9 #7         3    C20 #8        3
 O21 #9        7    N2 #10       45    N1 #11       45    N7 #12       40
 N8 #13        9    O3 #14       32    O4 #15       32    O2 #16       32
 O1 #17       32    C10 #18       1    C22 #19       1    H2 #20        5
 H5 #21        5    H6 #22        5    H7 #23       28    H101 #24      5
 H102 #25      5    H103 #26      5    H221 #27      5    H222 #28      5
 H223 #29      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C9 #7       C=N    C20 #8      C=OR
 O21 #9      O=CR   N2 #10      NO2    N1 #11      NO2    N7 #12      NC=C
 N8 #13      N=C    O3 #14      O2N    O4 #15      O2N    O2 #16      O2N 
 O1 #17      O2N    C10 #18     CR     C22 #19     CR     H2 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HNCC   H101 #24    HC  
 H102 #25    HC     H103 #26    HC     H221 #27    HC     H222 #28    HC  
 H223 #29    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.133    C2 #2     -0.150    C3 #3      0.133    C4 #4      0.100
 C5 #5     -0.150    C6 #6     -0.150    C9 #7      0.389    C20 #8     0.509
 O21 #9    -0.570    N2 #10     0.907    N1 #11     0.907    N7 #12    -0.458
 N8 #13    -0.492    O3 #14    -0.520    O4 #15    -0.520    O2 #16    -0.520
 O1 #17    -0.520    C10 #18    0.061    C22 #19    0.061    H2 #20     0.150
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.400    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H221 #27   0.000    H222 #28   0.000
 H223 #29   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C9 #7      0.000    C20 #8     0.000
 O21 #9     0.000    N2 #10     0.000    N1 #11     0.000    N7 #12     0.000
 N8 #13     0.000    O3 #14     0.000    O4 #15     0.000    O2 #16     0.000
 O1 #17     0.000    C10 #18    0.000    C22 #19    0.000    H2 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H221 #27   0.000    H222 #28   0.000
 H223 #29   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    124.07957
 
 Bond Stretching          3.84113
 Angle Bending           10.46041
 Out-of-Plane Bending    -0.25711
 Stretch-Bend             1.83927
 Bond Torsion
     Rotatable Bonds     10.85037
     Ring Bonds           0.18920
     Total Torsion       11.03957
 Nonbonded
     vdW Repulsion       72.55742
     vdW Attraction     -34.94747
     Net vdW             37.60995
 Electrostatic           59.54634
 
     RMS gradient =  1.68E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.398    1.374    0.024     0.226     5.573
 C1 #1      C6 #6         37   37     0      1.398    1.374    0.024     0.215     5.573
 C1 #1      N2 #10        37   45     0      1.469    1.431    0.038     0.452     4.705
 C2 #2      C3 #3         37   37     0      1.408    1.374    0.034     0.430     5.573
 C2 #2      H2 #20        37    5     0      1.090    1.084    0.006     0.012     5.306
 C3 #3      C4 #4         37   37     0      1.414    1.374    0.040     0.587     5.573
 C3 #3      N1 #11        37   45     0      1.466    1.431    0.035     0.385     4.705
 C4 #4      C5 #5         37   37     0      1.409    1.374    0.035     0.448     5.573
 C4 #4      N7 #12        37   40     0      1.419    1.398    0.021     0.196     6.168
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.259     5.573
 C5 #5      H5 #21        37    5     0      1.089    1.084    0.005     0.011     5.306
 C6 #6      H6 #22        37    5     0      1.089    1.084    0.005     0.010     5.306
 C9 #7      C20 #8         3    3     1      1.517    1.489    0.028     0.242     4.418
 C9 #7      N8 #13         3    9     0      1.302    1.290    0.012     0.105    10.077
 C9 #7      C10 #18        3    1     0      1.505    1.492    0.013     0.048     4.190
 C20 #8     O21 #9         3    7     0      1.224    1.222    0.002     0.005    12.950
 C20 #8     C22 #19        3    1     0      1.500    1.492    0.008     0.019     4.190
 N2 #10     O3 #14        45   32     0      1.238    1.233    0.005     0.019     9.420
 N2 #10     O4 #15        45   32     0      1.238    1.233    0.005     0.019     9.420
 N1 #11     O2 #16        45   32     0      1.238    1.233    0.005     0.018     9.420
 N1 #11     O1 #17        45   32     0      1.241    1.233    0.008     0.045     9.420
 N7 #12     N8 #13        40    9     0      1.360    1.352    0.008     0.020     4.382
 N7 #12     H7 #23        40   28     0      1.031    1.018    0.013     0.072     6.576
 C10 #18    H101 #24       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #18    H102 #25       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #18    H103 #26       1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #19    H221 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #19    H222 #28       1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #19    H223 #29       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.8411


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.437    119.977      0.460      0.003      0.669
 C2   C1 #1      N2    37   37   45    0     119.845    112.337      7.508      1.304      1.114
 C6   C1 #1      N2    37   37   45    0     119.717    112.337      7.380      1.262      1.114
 C1   C2 #2      C3    37   37   37    0     119.089    119.977     -0.888      0.012      0.669
 C1   C2 #2      H2    37   37    5    0     120.487    120.571     -0.084      0.000      0.563
 C3   C2 #2      H2    37   37    5    0     120.424    120.571     -0.147      0.000      0.563
 C2   C3 #3      C4    37   37   37    0     121.898    119.977      1.921      0.053      0.669
 C2   C3 #3      N1    37   37   45    0     117.566    112.337      5.229      0.643      1.114
 C4   C3 #3      N1    37   37   45    0     120.536    112.337      8.199      1.548      1.114
 C3   C4 #4      C5    37   37   37    0     117.031    119.977     -2.946      0.130      0.669
 C3   C4 #4      N7    37   37   40    0     122.437    121.633      0.804      0.015      1.045
 C5   C4 #4      N7    37   37   40    0     120.233    121.633     -1.400      0.045      1.045
 C4   C5 #5      C6    37   37   37    0     121.833    119.977      1.856      0.050      0.669
 C4   C5 #5      H5    37   37    5    0     119.832    120.571     -0.739      0.007      0.563
 C6   C5 #5      H5    37   37    5    0     118.335    120.571     -2.236      0.063      0.563
 C1   C6 #6      C5    37   37   37    0     119.662    119.977     -0.315      0.001      0.669
 C1   C6 #6      H6    37   37    5    0     121.459    120.571      0.888      0.010      0.563
 C5   C6 #6      H6    37   37    5    0     118.878    120.571     -1.693      0.036      0.563
 C20  C9 #7      N8     3    3    9    1     117.399    115.704      1.695      0.065      1.050
 C20  C9 #7      C10    3    3    1    1     116.320    114.612      1.708      0.077      1.214
 N8   C9 #7      C10    9    3    1    0     126.259    119.788      6.471      0.857      0.978
 C9   C20 #8     O21    3    3    7    1     119.175    117.024      2.151      0.092      0.919
 C9   C20 #8     C22    3    3    1    1     116.811    114.612      2.199      0.127      1.214
 O21  C20 #8     C22    7    3    1    0     124.014    124.410     -0.396      0.003      0.938
 C1   N2 #10     O3    37   45   32    0     117.508    117.857     -0.349      0.003      1.298
 C1   N2 #10     O4    37   45   32    0     117.704    117.857     -0.153      0.001      1.298
 O3   N2 #10     O4    32   45   32    0     124.787    128.036     -3.249      0.347      1.467
 C3   N1 #11     O2    37   45   32    0     117.555    117.857     -0.302      0.003      1.298
 C3   N1 #11     O1    37   45   32    0     117.771    117.857     -0.086      0.000      1.298
 O2   N1 #11     O1    32   45   32    0     124.674    128.036     -3.362      0.372      1.467
 C4   N7 #12     N8    37   40    9    0     118.011    112.751      5.260      0.722      1.236
 C4   N7 #12     H7    37   40   28    0     112.360    110.288      2.072      0.061      0.662
 N8   N7 #12     H7     9   40   28    0     118.156    112.549      5.607      0.513      0.774
 C9   N8 #13     N7     3    9   40    0     117.299    109.440      7.859      1.747      1.365
 C9   C10 #18    H101   3    1    5    0     110.654    108.385      2.269      0.072      0.650
 C9   C10 #18    H102   3    1    5    0     110.721    108.385      2.336      0.076      0.650
 C9   C10 #18    H103   3    1    5    0     109.140    108.385      0.755      0.008      0.650
 H101 C10 #18    H102   5    1    5    0     107.713    108.836     -1.123      0.014      0.516
 H101 C10 #18    H103   5    1    5    0     109.110    108.836      0.274      0.001      0.516
 H102 C10 #18    H103   5    1    5    0     109.472    108.836      0.636      0.005      0.516
 C20  C22 #19    H221   3    1    5    0     109.983    108.385      1.598      0.036      0.650
 C20  C22 #19    H222   3    1    5    0     109.885    108.385      1.500      0.032      0.650
 C20  C22 #19    H223   3    1    5    0     109.326    108.385      0.941      0.013      0.650
 H221 C22 #19    H222   5    1    5    0     110.446    108.836      1.610      0.029      0.516
 H221 C22 #19    H223   5    1    5    0     108.836    108.836      0.000      0.000      0.516
 H222 C22 #19    H223   5    1    5    0     108.329    108.836     -0.507      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.4604


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.437      0.460      0.024     -0.012     -0.411
 C6   C1 #1      C2    37   37   37    0     120.437      0.460      0.024     -0.011     -0.411
 C2   C1 #1      N2    37   37   45    0     119.845      7.508      0.024      0.138      0.300
 N2   C1 #1      C2    45   37   37    0     119.845      7.508      0.038      0.215      0.300
 C6   C1 #1      N2    37   37   45    0     119.717      7.380      0.024      0.132      0.300
 N2   C1 #1      C6    45   37   37    0     119.717      7.380      0.038      0.211      0.300
 C1   C2 #2      C3    37   37   37    0     119.089     -0.888      0.024      0.022     -0.411
 C3   C2 #2      C1    37   37   37    0     119.089     -0.888      0.034      0.031     -0.411
 C1   C2 #2      H2    37   37    5    0     120.487     -0.084      0.024     -0.001      0.250
 H2   C2 #2      C1     5   37   37    0     120.487     -0.084      0.006      0.000      0.279
 C3   C2 #2      H2    37   37    5    0     120.424     -0.147      0.034     -0.003      0.250
 H2   C2 #2      C3     5   37   37    0     120.424     -0.147      0.006     -0.001      0.279
 C2   C3 #3      C4    37   37   37    0     121.898      1.921      0.034     -0.067     -0.411
 C4   C3 #3      C2    37   37   37    0     121.898      1.921      0.040     -0.079     -0.411
 C2   C3 #3      N1    37   37   45    0     117.566      5.229      0.034      0.133      0.300
 N1   C3 #3      C2    45   37   37    0     117.566      5.229      0.035      0.138      0.300
 C4   C3 #3      N1    37   37   45    0     120.536      8.199      0.040      0.246      0.300
 N1   C3 #3      C4    45   37   37    0     120.536      8.199      0.035      0.216      0.300
 C3   C4 #4      C5    37   37   37    0     117.031     -2.946      0.040      0.121     -0.411
 C5   C4 #4      C3    37   37   37    0     117.031     -2.946      0.035      0.105     -0.411
 C3   C4 #4      N7    37   37   40    0     122.437      0.804      0.040      0.034      0.429
 N7   C4 #4      C3    40   37   37    0     122.437      0.804      0.021      0.039      0.901
 C5   C4 #4      N7    37   37   40    0     120.233     -1.400      0.035     -0.052      0.429
 N7   C4 #4      C5    40   37   37    0     120.233     -1.400      0.021     -0.068      0.901
 C4   C5 #5      C6    37   37   37    0     121.833      1.856      0.035     -0.066     -0.411
 C6   C5 #5      C4    37   37   37    0     121.833      1.856      0.026     -0.050     -0.411
 C4   C5 #5      H5    37   37    5    0     119.832     -0.739      0.035     -0.016      0.250
 H5   C5 #5      C4     5   37   37    0     119.832     -0.739      0.005     -0.003      0.279
 C6   C5 #5      H5    37   37    5    0     118.335     -2.236      0.026     -0.037      0.250
 H5   C5 #5      C6     5   37   37    0     118.335     -2.236      0.005     -0.009      0.279
 C1   C6 #6      C5    37   37   37    0     119.662     -0.315      0.024      0.008     -0.411
 C5   C6 #6      C1    37   37   37    0     119.662     -0.315      0.026      0.008     -0.411
 C1   C6 #6      H6    37   37    5    0     121.459      0.888      0.024      0.013      0.250
 H6   C6 #6      C1     5   37   37    0     121.459      0.888      0.005      0.003      0.279
 C5   C6 #6      H6    37   37    5    0     118.878     -1.693      0.026     -0.028      0.250
 H6   C6 #6      C5     5   37   37    0     118.878     -1.693      0.005     -0.006      0.279
 C20  C9 #7      N8     3    3    9    1     117.399      1.695      0.028      0.036      0.300
 N8   C9 #7      C20    9    3    3    1     117.399      1.695      0.012      0.016      0.300
 C20  C9 #7      C10    3    3    1    2     116.320      1.708      0.028      0.018      0.145
 C10  C9 #7      C20    1    3    3    2     116.320      1.708      0.013      0.017      0.303
 N8   C9 #7      C10    9    3    1    0     126.259      6.471      0.012      0.059      0.300
 C10  C9 #7      N8     1    3    9    0     126.259      6.471      0.013      0.062      0.300
 C9   C20 #8     O21    3    3    7    1     119.175      2.151      0.028     -0.014     -0.093
 O21  C20 #8     C9     7    3    3    1     119.175      2.151      0.002      0.010      0.866
 C9   C20 #8     C22    3    3    1    2     116.811      2.199      0.028      0.023      0.145
 C22  C20 #8     C9     1    3    3    2     116.811      2.199      0.008      0.013      0.303
 O21  C20 #8     C22    7    3    1    0     124.014     -0.396      0.002     -0.002      0.856
 C22  C20 #8     O21    1    3    7    0     124.014     -0.396      0.008     -0.001      0.154
 C1   N2 #10     O3    37   45   32    0     117.508     -0.349      0.038     -0.010      0.300
 O3   N2 #10     C1    32   45   37    0     117.508     -0.349      0.005     -0.001      0.300
 C1   N2 #10     O4    37   45   32    0     117.704     -0.153      0.038     -0.004      0.300
 O4   N2 #10     C1    32   45   37    0     117.704     -0.153      0.005     -0.001      0.300
 O3   N2 #10     O4    32   45   32    0     124.787     -3.249      0.005     -0.013      0.300
 O4   N2 #10     O3    32   45   32    0     124.787     -3.249      0.005     -0.013      0.300
 C3   N1 #11     O2    37   45   32    0     117.555     -0.302      0.035     -0.008      0.300
 O2   N1 #11     C3    32   45   37    0     117.555     -0.302      0.005     -0.001      0.300
 C3   N1 #11     O1    37   45   32    0     117.771     -0.086      0.035     -0.002      0.300
 O1   N1 #11     C3    32   45   37    0     117.771     -0.086      0.008     -0.001      0.300
 O2   N1 #11     O1    32   45   32    0     124.674     -3.362      0.005     -0.013      0.300
 O1   N1 #11     O2    32   45   32    0     124.674     -3.362      0.008     -0.021      0.300
 C4   N7 #12     N8    37   40    9    0     118.011      5.260      0.021      0.085      0.300
 N8   N7 #12     C4     9   40   37    0     118.011      5.260      0.008      0.032      0.300
 C4   N7 #12     H7    37   40   28    0     112.360      2.072      0.021      0.047      0.423
 H7   N7 #12     C4    28   40   37    0     112.360      2.072      0.013      0.012      0.186
 N8   N7 #12     H7     9   40   28    0     118.156      5.607      0.008      0.034      0.300
 H7   N7 #12     N8    28   40    9    0     118.156      5.607      0.013      0.018      0.100
 C9   N8 #13     N7     3    9   40    0     117.299      7.859      0.012      0.072      0.300
 N7   N8 #13     C9    40    9    3    0     117.299      7.859      0.008      0.047      0.300
 C9   C10 #18    H101   3    1    5    0     110.654      2.269      0.013      0.011      0.157
 H101 C10 #18    C9     5    1    3    0     110.654      2.269      0.000      0.000      0.115
 C9   C10 #18    H102   3    1    5    0     110.721      2.336      0.013      0.012      0.157
 H102 C10 #18    C9     5    1    3    0     110.721      2.336      0.000      0.000      0.115
 C9   C10 #18    H103   3    1    5    0     109.140      0.755      0.013      0.004      0.157
 H103 C10 #18    C9     5    1    3    0     109.140      0.755      0.000      0.000      0.115
 H101 C10 #18    H102   5    1    5    0     107.713     -1.123      0.000      0.000      0.115
 H102 C10 #18    H101   5    1    5    0     107.713     -1.123      0.000      0.000      0.115
 H101 C10 #18    H103   5    1    5    0     109.110      0.274      0.000      0.000      0.115
 H103 C10 #18    H101   5    1    5    0     109.110      0.274      0.000      0.000      0.115
 H102 C10 #18    H103   5    1    5    0     109.472      0.636      0.000      0.000      0.115
 H103 C10 #18    H102   5    1    5    0     109.472      0.636      0.000      0.000      0.115
 C20  C22 #19    H221   3    1    5    0     109.983      1.598      0.008      0.005      0.157
 H221 C22 #19    C20    5    1    3    0     109.983      1.598      0.000      0.000      0.115
 C20  C22 #19    H222   3    1    5    0     109.885      1.500      0.008      0.005      0.157
 H222 C22 #19    C20    5    1    3    0     109.885      1.500      0.000      0.000      0.115
 C20  C22 #19    H223   3    1    5    0     109.326      0.941      0.008      0.003      0.157
 H223 C22 #19    C20    5    1    3    0     109.326      0.941      0.001      0.000      0.115
 H221 C22 #19    H222   5    1    5    0     110.446      1.610      0.000      0.000      0.115
 H222 C22 #19    H221   5    1    5    0     110.446      1.610      0.000      0.000      0.115
 H221 C22 #19    H223   5    1    5    0     108.836      0.000      0.000      0.000      0.115
 H223 C22 #19    H221   5    1    5    0     108.836      0.000      0.001      0.000      0.115
 H222 C22 #19    H223   5    1    5    0     108.329     -0.507      0.000      0.000      0.115
 H223 C22 #19    H222   5    1    5    0     108.329     -0.507      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.8393


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N2 #10        37 37 37 45        -0.297       0.000      0.035
 C2   C1   N2   C6 #6         37 37 45 37         0.295       0.000      0.035
 C6   C1   N2   C2 #2         37 37 45 37        -0.294       0.000      0.035
 C1   C2   C3   H2 #20        37 37 37  5         0.197       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37        -0.200       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37         0.200       0.000      0.015
 C2   C3   C4   N1 #11        37 37 37 45        -0.228       0.000      0.035
 C2   C3   N1   C4 #4         37 37 45 37         0.219       0.000      0.035
 C4   C3   N1   C2 #2         37 37 45 37        -0.225       0.000      0.035
 C3   C4   C5   N7 #12        37 37 37 40         5.289       0.028      0.046
 C3   C4   N7   C5 #5         37 37 40 37        -5.583       0.031      0.046
 C5   C4   N7   C3 #3         37 37 40 37         5.453       0.030      0.046
 C4   C5   C6   H5 #21        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H6 #22        37 37 37  5        -0.307       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37         0.313       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37        -0.305       0.000      0.015
 C20  C9   N8   C10 #18        3  3  9  1         1.444       0.006      0.130
 C20  C9   C10  N8 #13         3  3  1  9        -1.430       0.006      0.130
 N8   C9   C10  C20 #8         9  3  1  3         1.590       0.007      0.130
 C9   C20  O21  C22 #19        3  3  7  1         0.182       0.000      0.134
 C9   C20  C22  O21 #9         3  3  1  7        -0.178       0.000      0.134
 O21  C20  C22  C9 #7          7  3  1  3         0.192       0.000      0.134
 C1   N2   O3   O4 #15        37 45 32 32        -0.125       0.000      0.150
 C1   N2   O4   O3 #14        37 45 32 32         0.125       0.000      0.150
 O3   N2   O4   C1 #1         32 45 32 37        -0.135       0.000      0.150
 C3   N1   O2   O1 #17        37 45 32 32         0.273       0.000      0.150
 C3   N1   O1   O2 #16        37 45 32 32        -0.274       0.000      0.150
 O2   N1   O1   C3 #3         32 45 32 37         0.294       0.000      0.150
 C4   N7   N8   H7 #23        37 40  9 28       -33.976      -0.127     -0.005
 C4   N7   H7   N8 #13        37 40 28  9        32.242      -0.114     -0.005
 N8   N7   H7   C4 #4          9 40 28 37       -34.028      -0.127     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2571


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       1.057     0.002   0.000   7.000   0.000
 C1   C2 #2      C3 #3      N1       37  37  37  45     0    -179.201     0.001   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -1.102     0.003   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     178.902     0.003   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -0.429     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0     179.211     0.001   0.000   7.000   0.000
 C2   C1 #1      N2 #10     O3       37  37  45  32     0       4.457     0.011   0.000   1.800   0.000
 C2   C1 #1      N2 #10     O4       37  37  45  32     0    -175.684     0.010   0.000   1.800   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -2.473     0.013   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N7       37  37  37  40     0    -176.203     0.031   0.000   7.000   0.000
 C2   C3 #3      N1 #11     O2       37  37  45  32     0      25.590     0.336   0.000   1.800   0.000
 C2   C3 #3      N1 #11     O1       37  37  45  32     0    -154.101     0.343   0.000   1.800   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.447     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N2       37  37  37  45     0    -179.895     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       2.493     0.013   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -177.511     0.013   0.000   7.000   0.000
 C3   C4 #4      N7 #12     N8       37  37  40   9     0    -169.032     0.145   0.000   4.000   0.000
 C3   C4 #4      N7 #12     H7       37  37  40  28     0     -26.209     3.199   0.715   2.628   3.355
 C4   C3 #3      C2 #2      H2       37  37  37   5     0    -179.172     0.001   0.000   7.000   0.000
 C4   C3 #3      N1 #11     O2       37  37  45  32     0    -154.664     0.330   0.000   1.800   0.000
 C4   C3 #3      N1 #11     O1       37  37  45  32     0      25.645     0.337   0.000   1.800   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.249     0.001   0.000   7.000   0.000
 C4   N7 #12     N8 #13     C9       37  40   9   3     0     176.512     0.013   0.000   3.600   0.000
 C5   C4 #4      C3 #3      N1       37  37  37  45     0     177.792     0.010   0.000   7.000   0.000
 C5   C4 #4      N7 #12     N8       37  37  40   9     0      17.434     0.359   0.000   4.000   0.000
 C5   C4 #4      N7 #12     H7       37  37  40  28     0     160.256     1.140   0.715   2.628   3.355
 C5   C6 #6      C1 #1      N2       37  37  37  45     0     179.913     0.000   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0    -179.324     0.001   0.000   7.000   0.000
 C6   C1 #1      N2 #10     O3       37  37  45  32     0    -175.883     0.009   0.000   1.800   0.000
 C6   C1 #1      N2 #10     O4       37  37  45  32     0       3.976     0.009   0.000   1.800   0.000
 C6   C5 #5      C4 #4      N7       37  37  37  40     0     176.369     0.028   0.000   7.000   0.000
 C9   C20 #8     C22 #19    H221      3   3   1   5     2      69.466     0.027   0.000   0.000   0.446
 C9   C20 #8     C22 #19    H222      3   3   1   5     2     -52.323     0.018   0.000   0.000   0.446
 C9   C20 #8     C22 #19    H223      3   3   1   5     2    -171.089     0.024   0.000   0.000   0.446
 C9   N8 #13     N7 #12     H7        3   9  40  28     0      35.847     1.235   0.000   3.600   0.000
 C20  C9 #7      N8 #13     N7        3   3   9  40     0    -177.493     0.031   0.000  16.000   0.000
 C20  C9 #7      C10 #18    H101      3   3   1   5     2     -23.760     0.295   0.000   0.000   0.446
 C20  C9 #7      C10 #18    H102      3   3   1   5     2    -143.116     0.302   0.000   0.000   0.446
 C20  C9 #7      C10 #18    H103      3   3   1   5     2      96.317     0.295   0.000   0.000   0.446
 O21  C20 #8     C9 #7      N8        7   3   3   9     1     148.235     0.166   0.000   0.600   0.000
 O21  C20 #8     C9 #7      C10       7   3   3   1     1     -30.154     1.317   1.053   1.327   0.000
 O21  C20 #8     C22 #19    H221      7   3   1   5     0    -110.319    -0.734   0.659  -1.407   0.308
 O21  C20 #8     C22 #19    H222      7   3   1   5     0     127.892    -0.454   0.659  -1.407   0.308
 O21  C20 #8     C22 #19    H223      7   3   1   5     0       9.126     0.910   0.659  -1.407   0.308
 N2   C1 #1      C2 #2      H2       45  37  37   5     0       0.334     0.000   0.000   7.000   0.000
 N2   C1 #1      C6 #6      H6       45  37  37   5     0      -0.447     0.000   0.000   7.000   0.000
 N1   C3 #3      C2 #2      H2       45  37  37   5     0       0.570     0.001   0.000   7.000   0.000
 N1   C3 #3      C4 #4      N7       45  37  37  40     0       4.062     0.035   0.000   7.000   0.000
 N7   C4 #4      C5 #5      H5       40  37  37   5     0      -3.635     0.028   0.000   7.000   0.000
 N7   N8 #13     C9 #7      C10      40   9   3   1     0       0.716     0.002   0.000  16.000   0.000
 N8   C9 #7      C20 #8     C22       9   3   3   1     1     -31.561     0.164   0.000   0.600   0.000
 N8   C9 #7      C10 #18    H101      9   3   1   5     0     158.013     0.145   0.000   0.400   0.300
 N8   C9 #7      C10 #18    H102      9   3   1   5     0      38.657     0.240   0.000   0.400   0.300
 N8   C9 #7      C10 #18    H103      9   3   1   5     0     -81.909     0.480   0.000   0.400   0.300
 C10  C9 #7      C20 #8     C22       1   3   3   1     1     150.050     0.146  -0.486   0.714   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.747     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.0396


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   108.007    37.610    72.557   -34.947    59.546    10.850

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.835    3.441    5.133   -1.692    1.148  4.193  0.068 
 C5 #5      C2 #2       2.799    3.902    5.737   -1.834    1.967  4.193  0.068 
 C6 #6      C3 #3       2.791    4.012    5.880   -1.868   -1.749  4.193  0.068 
 C9 #7      C4 #4       3.562    0.042    0.374   -0.332    2.682  4.095  0.067 
 C9 #7      C5 #5       4.091   -0.067    0.068   -0.135   -4.679  4.095  0.067 
 N2 #10     C3 #3       3.767   -0.037    0.209   -0.246    7.871  4.115  0.069 
 N2 #10     C4 #4       4.304   -0.064    0.039   -0.103    6.918  4.115  0.069 
 N2 #10     C5 #5       3.763   -0.036    0.212   -0.248   -8.887  4.115  0.069 
 N1 #11     C1 #1       3.743   -0.030    0.227   -0.257    7.921  4.115  0.069 
 N1 #11     C5 #5       3.764   -0.036    0.211   -0.248   -8.884  4.115  0.069 
 N1 #11     C6 #6       4.256   -0.066    0.045   -0.111  -10.492  4.115  0.069 
 N7 #12     C1 #1       4.252   -0.063    0.037   -0.099   -4.702  4.055  0.068 
 N7 #12     C2 #2       3.774   -0.049    0.168   -0.217    4.474  4.055  0.068 
 N7 #12     C6 #6       3.744   -0.044    0.185   -0.228    4.509  4.055  0.068 
 N7 #12     C20 #8      3.663   -0.050    0.174   -0.224  -15.639  3.938  0.070 
 N7 #12     N1 #11      2.922    1.386    2.415   -1.029  -34.811  3.962  0.072 
 N8 #13     C3 #3       3.689   -0.039    0.192   -0.230   -4.358  4.015  0.066 
 N8 #13     C5 #5       2.792    2.524    3.910   -1.386    6.468  4.015  0.066 
 N8 #13     C6 #6       4.189   -0.062    0.038   -0.101    5.781  4.015  0.066 
 N8 #13     O21 #9      3.456   -0.061    0.146   -0.207   19.922  3.655  0.072 
 N8 #13     N1 #11      4.262   -0.058    0.024   -0.081  -34.362  3.917  0.071 
 O3 #14     C2 #2       2.741    2.537    3.910   -1.373    6.961  3.955  0.064 
 O3 #14     C3 #3       4.147   -0.059    0.035   -0.094   -5.473  3.955  0.064 
 O3 #14     C6 #6       3.579   -0.023    0.224   -0.247    5.352  3.955  0.064 
 O4 #15     C2 #2       3.583   -0.024    0.221   -0.245    5.348  3.955  0.064 
 O4 #15     C5 #5       4.140   -0.060    0.036   -0.095    6.182  3.955  0.064 
 O4 #15     C6 #6       2.741    2.531    3.903   -1.371    6.960  3.955  0.064 
 O2 #16     C1 #1       4.124   -0.060    0.038   -0.098   -5.502  3.955  0.064 
 O2 #16     C2 #2       2.744    2.506    3.869   -1.363    6.953  3.955  0.064 
 O2 #16     C4 #4       3.564   -0.018    0.236   -0.253   -3.583  3.955  0.064 
 O2 #16     N7 #12      4.084   -0.060    0.025   -0.085   19.131  3.767  0.072 
 O1 #17     C2 #2       3.535   -0.007    0.260   -0.267    5.419  3.955  0.064 
 O1 #17     C4 #4       2.812    1.914    3.079   -1.165   -4.525  3.955  0.064 
 O1 #17     C5 #5       4.203   -0.057    0.029   -0.086    6.090  3.955  0.064 
 O1 #17     C9 #7       4.385   -0.044    0.011   -0.055  -15.145  3.823  0.068 
 O1 #17     N7 #12      2.652    2.401    3.794   -1.394   29.275  3.767  0.072 
 O1 #17     N8 #13      3.885   -0.068    0.040   -0.108   21.588  3.709  0.073 
 C10 #18    C4 #4       4.234   -0.063    0.041   -0.104    0.473  4.075  0.067 
 C10 #18    O21 #9      2.864    0.800    1.558   -0.759   -2.971  3.747  0.067 
 C10 #18    N7 #12      2.816    1.818    2.992   -1.174   -2.428  3.914  0.070 
 C10 #18    O1 #17      4.090   -0.058    0.026   -0.085   -2.544  3.795  0.069 
 C22 #19    N7 #12      4.220   -0.059    0.026   -0.085   -2.173  3.914  0.070 
 C22 #19    N8 #13      2.880    1.183    2.117   -0.934   -2.551  3.867  0.069 
 C22 #19    C10 #18     3.863   -0.067    0.086   -0.154    0.237  3.938  0.068 
 H2 #20     C4 #4       3.450   -0.011    0.080   -0.091    1.067  3.793  0.025 
 H2 #20     C5 #5       3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H2 #20     C6 #6       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H2 #20     N2 #10      2.703    0.539    0.938   -0.399   12.308  3.667  0.028 
 H2 #20     N1 #11      2.662    0.648    1.087   -0.439   12.492  3.667  0.028 
 H2 #20     O3 #14      2.443    0.812    1.361   -0.549  -10.388  3.368  0.034 
 H2 #20     O2 #16      2.469    0.718    1.232   -0.514  -10.284  3.368  0.034 
 H5 #21     C1 #1       3.396   -0.004    0.097   -0.101    1.442  3.793  0.025 
 H5 #21     C2 #2       3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H5 #21     C3 #3       3.403   -0.005    0.095   -0.100    1.439  3.793  0.025 
 H5 #21     C9 #7       3.696   -0.027    0.022   -0.049    5.172  3.633  0.027 
 H5 #21     N7 #12      2.681    0.444    0.819   -0.375   -6.265  3.563  0.030 
 H5 #21     N8 #13      2.464    0.999    1.588   -0.589   -9.748  3.489  0.031 
 H6 #22     C2 #2       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H6 #22     C3 #3       3.880   -0.024    0.018   -0.042    1.686  3.793  0.025 
 H6 #22     C4 #4       3.427   -0.008    0.087   -0.095    1.074  3.793  0.025 
 H6 #22     N2 #10      2.716    0.506    0.893   -0.387   12.248  3.667  0.028 
 H6 #22     O4 #15      2.460    0.747    1.272   -0.525  -10.318  3.368  0.034 
 H6 #22     H5 #21      2.443    0.076    0.229   -0.153    2.248  2.970  0.022 
 H7 #23     C3 #3       2.626    0.330    0.666   -0.336    4.951  3.403  0.031 
 H7 #23     C5 #5       3.306   -0.030    0.045   -0.076   -4.453  3.403  0.031 
 H7 #23     C9 #7       2.536    0.364    0.724   -0.360   14.987  3.299  0.033 
 H7 #23     N1 #11      2.538    0.407    0.792   -0.385   46.552  3.321  0.034 
 H7 #23     O1 #17      1.877    0.278    0.513   -0.235  -35.844  2.494  0.019 
 H7 #23     C10 #18     2.563    0.282    0.607   -0.325    3.101  3.276  0.033 
 H101 #24   C20 #8      2.630    0.663    1.106   -0.443    0.000  3.633  0.027 
 H101 #24   O21 #9      2.602    0.248    0.573   -0.325    0.000  3.280  0.036 
 H101 #24   N7 #12      3.838   -0.025    0.011   -0.037    0.000  3.563  0.030 
 H101 #24   N8 #13      3.350   -0.029    0.052   -0.081    0.000  3.489  0.031 
 H102 #25   C4 #4       3.963   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H102 #25   C20 #8      3.420   -0.023    0.059   -0.081    0.000  3.633  0.027 
 H102 #25   N7 #12      2.610    0.623    1.068   -0.445    0.000  3.563  0.030 
 H102 #25   N8 #13      2.749    0.239    0.531   -0.293    0.000  3.489  0.031 
 H102 #25   O1 #17      3.603   -0.030    0.014   -0.044    0.000  3.368  0.034 
 H102 #25   H7 #23      2.304    0.069    0.217   -0.147    0.000  2.792  0.021 
 H103 #26   C20 #8      3.108    0.035    0.187   -0.152    0.000  3.633  0.027 
 H103 #26   O21 #9      3.159   -0.034    0.058   -0.093    0.000  3.280  0.036 
 H103 #26   N7 #12      3.103    0.017    0.164   -0.146    0.000  3.563  0.030 
 H103 #26   N8 #13      2.966    0.048    0.227   -0.179    0.000  3.489  0.031 
 H103 #26   H7 #23      2.552   -0.011    0.065   -0.076    0.000  2.792  0.021 
 H221 #27   C9 #7       2.908    0.162    0.395   -0.233    0.000  3.633  0.027 
 H221 #27   O21 #9      3.058   -0.027    0.087   -0.114    0.000  3.280  0.036 
 H221 #27   N8 #13      2.796    0.179    0.442   -0.262    0.000  3.489  0.031 
 H222 #28   C9 #7       2.779    0.327    0.639   -0.312    0.000  3.633  0.027 
 H222 #28   O21 #9      3.147   -0.034    0.061   -0.095    0.000  3.280  0.036 
 H222 #28   N8 #13      2.952    0.056    0.241   -0.185    0.000  3.489  0.031 
 H223 #29   C9 #7       3.485   -0.025    0.047   -0.072    0.000  3.633  0.027 
 H223 #29   O21 #9      2.552    0.336    0.705   -0.368    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUNVEM

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    S1 #2        15    O2 #3         6    O1 #4         7
 N1 #5        42    C1 #6        22    C2 #7        22    C3 #8        22
 C4 #9         4    C5 #10        3    C6 #11        1    C7 #12        1
 C8 #13        1    C9 #14        1    C10 #15       1    H61 #16       5
 H62 #17       5    H63 #18       5    H81 #19       5    H82 #20       5
 H83 #21       5    H91 #22       5    H92 #23       5    H93 #24       5
 H101 #25      5    H102 #26      5    H103 #27      5    H31 #28       5
 H32 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     S1 #2       S      O2 #3       OC=O   O1 #4       O=CO
 N1 #5       NSP    C1 #6       CR3R   C2 #7       CR3R   C3 #8       CR3R
 C4 #9       CSP    C5 #10      COO    C6 #11      CR     C7 #12      CR  
 C8 #13      CR     C9 #14      CR     C10 #15     CR     H61 #16     HC  
 H62 #17     HC     H63 #18     HC     H81 #19     HC     H82 #20     HC  
 H83 #21     HC     H91 #22     HC     H92 #23     HC     H93 #24     HC  
 H101 #25    HC     H102 #26    HC     H103 #27    HC     H31 #28     HC  
 H32 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.227    S1 #2     -0.371    O2 #3     -0.430    O1 #4     -0.570
 N1 #5     -0.557    C1 #6      0.227    C2 #7      0.246    C3 #8     -0.200
 C4 #9      0.452    C5 #10     0.720    C6 #11     0.280    C7 #12     0.230
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H103 #27   0.000    H31 #28    0.100
 H32 #29    0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    S1 #2      0.000    O2 #3      0.000    O1 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H103 #27   0.000    H31 #28    0.000
 H32 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.52853
 
 Bond Stretching          3.10096
 Angle Bending            5.93145
 Out-of-Plane Bending     0.00146
 Stretch-Bend            -0.47640
 Bond Torsion
     Rotatable Bonds      5.33689
     Ring Bonds           4.84084
     Total Torsion       10.17773
 Nonbonded
     vdW Repulsion       48.73186
     vdW Attraction     -32.04831
     Net vdW             16.68355
 Electrostatic           -0.89023
 
     RMS gradient =  1.78E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #6         12   22     0      1.795    1.750    0.045     0.408     3.056
 S1 #2      C2 #7         15   22     0      1.777    1.727    0.050     0.612     3.802
 S1 #2      C7 #12        15    1     0      1.844    1.805    0.039     0.289     2.893
 O2 #3      C5 #10         6    3     0      1.360    1.355    0.005     0.010     5.801
 O2 #3      C6 #11         6    1     0      1.428    1.418    0.010     0.038     5.047
 O1 #4      C5 #10         7    3     0      1.223    1.222    0.001     0.000    12.950
 N1 #5      C4 #9         42    4     0      1.160    1.160    0.000     0.000    16.582
 C1 #6      C2 #7         22   22     0      1.537    1.499    0.038     0.374     3.969
 C1 #6      C3 #8         22   22     0      1.513    1.499    0.014     0.056     3.969
 C1 #6      C5 #10        22    3     0      1.493    1.465    0.028     0.252     4.593
 C2 #7      C3 #8         22   22     0      1.524    1.499    0.025     0.170     3.969
 C2 #7      C4 #9         22    4     0      1.450    1.426    0.024     0.212     5.400
 C3 #8      H31 #28       22    5     0      1.085    1.082    0.003     0.003     5.191
 C3 #8      H32 #29       22    5     0      1.086    1.082    0.004     0.007     5.191
 C6 #11     H61 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     H62 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #11     H63 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #12     C8 #13         1    1     0      1.534    1.508    0.026     0.196     4.258
 C7 #12     C9 #14         1    1     0      1.531    1.508    0.023     0.161     4.258
 C7 #12     C10 #15        1    1     0      1.539    1.508    0.031     0.282     4.258
 C8 #13     H81 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #13     H82 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #13     H83 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     H91 #22        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #14     H92 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     H93 #24        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H101 #25       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H102 #26       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H103 #27       1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     3.1010


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #2      C7    22   15    1    0     107.065     99.768      7.297      1.405      1.268
 C5   O2 #3      C6     3    6    1    0     113.867    108.055      5.812      0.656      0.923
 CL1  C1 #6      C2    12   22   22    0     120.462    117.971      2.491      0.124      0.925
 CL1  C1 #6      C3    12   22   22    0     113.974    117.971     -3.997      0.333      0.925
 CL1  C1 #6      C5    12   22    3    0     114.233    118.047     -3.814      0.304      0.930
 C2   C1 #6      C3    22   22   22    3      59.955     60.000     -0.045      0.000      0.171
 C2   C1 #6      C5    22   22    3    0     118.664    119.252     -0.588      0.007      0.861
 C3   C1 #6      C5    22   22    3    0     118.691    119.252     -0.561      0.006      0.861
 S1   C2 #7      C1    15   22   22    0     121.569    120.404      1.165      0.027      0.918
 S1   C2 #7      C3    15   22   22    0     114.743    120.404     -5.661      0.670      0.918
 S1   C2 #7      C4    15   22    4    0     116.269    120.455     -4.186      0.368      0.931
 C1   C2 #7      C3    22   22   22    3      59.262     60.000     -0.738      0.002      0.171
 C1   C2 #7      C4    22   22    4    0     117.435    118.890     -1.455      0.041      0.877
 C3   C2 #7      C4    22   22    4    0     114.332    118.890     -4.558      0.412      0.877
 C1   C3 #8      C2    22   22   22    3      60.783     60.000      0.783      0.002      0.171
 C1   C3 #8      H31   22   22    5    0     118.425    117.875      0.550      0.004      0.583
 C1   C3 #8      H32   22   22    5    0     117.922    117.875      0.047      0.000      0.583
 C2   C3 #8      H31   22   22    5    0     119.258    117.875      1.383      0.024      0.583
 C2   C3 #8      H32   22   22    5    0     119.091    117.875      1.216      0.019      0.583
 H31  C3 #8      H32    5   22    5    0     112.379    114.938     -2.559      0.035      0.242
 N1   C4 #9      C2    42    4   22    0     178.132    180.000     -1.868      0.036      0.472
 O2   C5 #10     O1     6    3    7    0     126.111    124.425      1.686      0.071      1.155
 O2   C5 #10     C1     6    3   22    0     111.589    110.826      0.763      0.016      1.276
 O1   C5 #10     C1     7    3   22    0     122.299    121.851      0.448      0.005      1.093
 O2   C6 #11     H61    6    1    5    0     108.032    108.577     -0.545      0.005      0.781
 O2   C6 #11     H62    6    1    5    0     110.475    108.577      1.898      0.061      0.781
 O2   C6 #11     H63    6    1    5    0     110.480    108.577      1.903      0.061      0.781
 H61  C6 #11     H62    5    1    5    0     108.493    108.836     -0.343      0.001      0.516
 H61  C6 #11     H63    5    1    5    0     108.466    108.836     -0.370      0.002      0.516
 H62  C6 #11     H63    5    1    5    0     110.807    108.836      1.971      0.043      0.516
 S1   C7 #12     C8    15    1    1    0     109.668    107.397      2.271      0.083      0.743
 S1   C7 #12     C9    15    1    1    0     113.330    107.397      5.933      0.550      0.743
 S1   C7 #12     C10   15    1    1    0     105.918    107.397     -1.479      0.036      0.743
 C8   C7 #12     C9     1    1    1    0     110.428    109.608      0.820      0.012      0.851
 C8   C7 #12     C10    1    1    1    0     108.646    109.608     -0.962      0.017      0.851
 C9   C7 #12     C10    1    1    1    0     108.657    109.608     -0.951      0.017      0.851
 C7   C8 #13     H81    1    1    5    0     111.842    110.549      1.293      0.023      0.636
 C7   C8 #13     H82    1    1    5    0     110.592    110.549      0.043      0.000      0.636
 C7   C8 #13     H83    1    1    5    0     112.330    110.549      1.781      0.044      0.636
 H81  C8 #13     H82    5    1    5    0     107.036    108.836     -1.800      0.037      0.516
 H81  C8 #13     H83    5    1    5    0     108.090    108.836     -0.746      0.006      0.516
 H82  C8 #13     H83    5    1    5    0     106.669    108.836     -2.167      0.054      0.516
 C7   C9 #14     H91    1    1    5    0     111.908    110.549      1.359      0.026      0.636
 C7   C9 #14     H92    1    1    5    0     112.256    110.549      1.707      0.040      0.636
 C7   C9 #14     H93    1    1    5    0     110.506    110.549     -0.043      0.000      0.636
 H91  C9 #14     H92    5    1    5    0     108.669    108.836     -0.167      0.000      0.516
 H91  C9 #14     H93    5    1    5    0     106.808    108.836     -2.028      0.047      0.516
 H92  C9 #14     H93    5    1    5    0     106.398    108.836     -2.438      0.068      0.516
 C7   C10 #15    H101   1    1    5    0     111.722    110.549      1.173      0.019      0.636
 C7   C10 #15    H102   1    1    5    0     110.779    110.549      0.230      0.001      0.636
 C7   C10 #15    H103   1    1    5    0     111.957    110.549      1.408      0.027      0.636
 H101 C10 #15    H102   5    1    5    0     107.056    108.836     -1.780      0.036      0.516
 H101 C10 #15    H103   5    1    5    0     108.119    108.836     -0.717      0.006      0.516
 H102 C10 #15    H103   5    1    5    0     106.959    108.836     -1.877      0.040      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.9314


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #2      C7    22   15    1    0     107.065      7.297      0.050      0.273      0.300
 C7   S1 #2      C2     1   15   22    0     107.065      7.297      0.039      0.213      0.300
 C5   O2 #3      C6     3    6    1    0     113.867      5.812      0.005      0.018      0.252
 C6   O2 #3      C5     1    6    3    0     113.867      5.812      0.010     -0.023     -0.153
 CL1  C1 #6      C2    12   22   22    0     120.462      2.491      0.045      0.141      0.500
 C2   C1 #6      CL1   22   22   12    0     120.462      2.491      0.038      0.071      0.300
 CL1  C1 #6      C3    12   22   22    0     113.974     -3.997      0.045     -0.226      0.500
 C3   C1 #6      CL1   22   22   12    0     113.974     -3.997      0.014     -0.043      0.300
 CL1  C1 #6      C5    12   22    3    0     114.233     -3.814      0.045     -0.216      0.500
 C5   C1 #6      CL1    3   22   12    0     114.233     -3.814      0.028     -0.082      0.300
 C2   C1 #6      C5    22   22    3    0     118.664     -0.588      0.038     -0.017      0.300
 C5   C1 #6      C2     3   22   22    0     118.664     -0.588      0.028     -0.013      0.300
 C3   C1 #6      C5    22   22    3    0     118.691     -0.561      0.014     -0.006      0.300
 C5   C1 #6      C3     3   22   22    0     118.691     -0.561      0.028     -0.012      0.300
 S1   C2 #7      C1    15   22   22    0     121.569      1.165      0.050      0.073      0.500
 C1   C2 #7      S1    22   22   15    0     121.569      1.165      0.038      0.033      0.300
 S1   C2 #7      C3    15   22   22    0     114.743     -5.661      0.050     -0.353      0.500
 C3   C2 #7      S1    22   22   15    0     114.743     -5.661      0.025     -0.107      0.300
 S1   C2 #7      C4    15   22    4    0     116.269     -4.186      0.050     -0.261      0.500
 C4   C2 #7      S1     4   22   15    0     116.269     -4.186      0.024     -0.075      0.300
 C1   C2 #7      C4    22   22    4    0     117.435     -1.455      0.038     -0.041      0.300
 C4   C2 #7      C1     4   22   22    0     117.435     -1.455      0.024     -0.026      0.300
 C3   C2 #7      C4    22   22    4    0     114.332     -4.558      0.025     -0.086      0.300
 C4   C2 #7      C3     4   22   22    0     114.332     -4.558      0.024     -0.082      0.300
 C1   C3 #8      H31   22   22    5    0     118.425      0.550      0.014      0.002      0.108
 H31  C3 #8      C1     5   22   22    0     118.425      0.550      0.003      0.001      0.181
 C1   C3 #8      H32   22   22    5    0     117.922      0.047      0.014      0.000      0.108
 H32  C3 #8      C1     5   22   22    0     117.922      0.047      0.004      0.000      0.181
 C2   C3 #8      H31   22   22    5    0     119.258      1.383      0.025      0.009      0.108
 H31  C3 #8      C2     5   22   22    0     119.258      1.383      0.003      0.002      0.181
 C2   C3 #8      H32   22   22    5    0     119.091      1.216      0.025      0.008      0.108
 H32  C3 #8      C2     5   22   22    0     119.091      1.216      0.004      0.002      0.181
 H31  C3 #8      H32    5   22    5    0     112.379     -2.559      0.003     -0.005      0.254
 H32  C3 #8      H31    5   22    5    0     112.379     -2.559      0.004     -0.007      0.254
 O2   C5 #10     O1     6    3    7    0     126.111      1.686      0.005      0.010      0.494
 O1   C5 #10     O2     7    3    6    0     126.111      1.686      0.001      0.002      0.578
 O2   C5 #10     C1     6    3   22    0     111.589      0.763      0.005      0.003      0.300
 C1   C5 #10     O2    22    3    6    0     111.589      0.763      0.028      0.016      0.300
 O1   C5 #10     C1     7    3   22    0     122.299      0.448      0.001      0.000      0.300
 C1   C5 #10     O1    22    3    7    0     122.299      0.448      0.028      0.010      0.300
 O2   C6 #11     H61    6    1    5    0     108.032     -0.545      0.010     -0.006      0.436
 H61  C6 #11     O2     5    1    6    0     108.032     -0.545      0.000      0.000      0.013
 O2   C6 #11     H62    6    1    5    0     110.475      1.898      0.010      0.021      0.436
 H62  C6 #11     O2     5    1    6    0     110.475      1.898      0.001      0.000      0.013
 O2   C6 #11     H63    6    1    5    0     110.480      1.903      0.010      0.021      0.436
 H63  C6 #11     O2     5    1    6    0     110.480      1.903      0.002      0.000      0.013
 H61  C6 #11     H62    5    1    5    0     108.493     -0.343      0.000      0.000      0.115
 H62  C6 #11     H61    5    1    5    0     108.493     -0.343      0.001      0.000      0.115
 H61  C6 #11     H63    5    1    5    0     108.466     -0.370      0.000      0.000      0.115
 H63  C6 #11     H61    5    1    5    0     108.466     -0.370      0.002      0.000      0.115
 H62  C6 #11     H63    5    1    5    0     110.807      1.971      0.001      0.001      0.115
 H63  C6 #11     H62    5    1    5    0     110.807      1.971      0.002      0.001      0.115
 S1   C7 #12     C8    15    1    1    0     109.668      2.271      0.039      0.048      0.217
 C8   C7 #12     S1     1    1   15    0     109.668      2.271      0.026      0.021      0.139
 S1   C7 #12     C9    15    1    1    0     113.330      5.933      0.039      0.125      0.217
 C9   C7 #12     S1     1    1   15    0     113.330      5.933      0.023      0.049      0.139
 S1   C7 #12     C10   15    1    1    0     105.918     -1.479      0.039     -0.031      0.217
 C10  C7 #12     S1     1    1   15    0     105.918     -1.479      0.031     -0.016      0.139
 C8   C7 #12     C9     1    1    1    0     110.428      0.820      0.026      0.011      0.206
 C9   C7 #12     C8     1    1    1    0     110.428      0.820      0.023      0.010      0.206
 C8   C7 #12     C10    1    1    1    0     108.646     -0.962      0.026     -0.013      0.206
 C10  C7 #12     C8     1    1    1    0     108.646     -0.962      0.031     -0.016      0.206
 C9   C7 #12     C10    1    1    1    0     108.657     -0.951      0.023     -0.012      0.206
 C10  C7 #12     C9     1    1    1    0     108.657     -0.951      0.031     -0.015      0.206
 C7   C8 #13     H81    1    1    5    0     111.842      1.293      0.026      0.019      0.227
 H81  C8 #13     C7     5    1    1    0     111.842      1.293      0.003      0.001      0.070
 C7   C8 #13     H82    1    1    5    0     110.592      0.043      0.026      0.001      0.227
 H82  C8 #13     C7     5    1    1    0     110.592      0.043      0.004      0.000      0.070
 C7   C8 #13     H83    1    1    5    0     112.330      1.781      0.026      0.026      0.227
 H83  C8 #13     C7     5    1    1    0     112.330      1.781      0.000      0.000      0.070
 H81  C8 #13     H82    5    1    5    0     107.036     -1.800      0.003     -0.002      0.115
 H82  C8 #13     H81    5    1    5    0     107.036     -1.800      0.004     -0.002      0.115
 H81  C8 #13     H83    5    1    5    0     108.090     -0.746      0.003     -0.001      0.115
 H83  C8 #13     H81    5    1    5    0     108.090     -0.746      0.000      0.000      0.115
 H82  C8 #13     H83    5    1    5    0     106.669     -2.167      0.004     -0.002      0.115
 H83  C8 #13     H82    5    1    5    0     106.669     -2.167      0.000      0.000      0.115
 C7   C9 #14     H91    1    1    5    0     111.908      1.359      0.023      0.018      0.227
 H91  C9 #14     C7     5    1    1    0     111.908      1.359      0.001      0.000      0.070
 C7   C9 #14     H92    1    1    5    0     112.256      1.707      0.023      0.023      0.227
 H92  C9 #14     C7     5    1    1    0     112.256      1.707      0.000      0.000      0.070
 C7   C9 #14     H93    1    1    5    0     110.506     -0.043      0.023     -0.001      0.227
 H93  C9 #14     C7     5    1    1    0     110.506     -0.043      0.004      0.000      0.070
 H91  C9 #14     H92    5    1    5    0     108.669     -0.167      0.001      0.000      0.115
 H92  C9 #14     H91    5    1    5    0     108.669     -0.167      0.000      0.000      0.115
 H91  C9 #14     H93    5    1    5    0     106.808     -2.028      0.001     -0.001      0.115
 H93  C9 #14     H91    5    1    5    0     106.808     -2.028      0.004     -0.002      0.115
 H92  C9 #14     H93    5    1    5    0     106.398     -2.438      0.000      0.000      0.115
 H93  C9 #14     H92    5    1    5    0     106.398     -2.438      0.004     -0.003      0.115
 C7   C10 #15    H101   1    1    5    0     111.722      1.173      0.031      0.021      0.227
 H101 C10 #15    C7     5    1    1    0     111.722      1.173      0.004      0.001      0.070
 C7   C10 #15    H102   1    1    5    0     110.779      0.230      0.031      0.004      0.227
 H102 C10 #15    C7     5    1    1    0     110.779      0.230      0.004      0.000      0.070
 C7   C10 #15    H103   1    1    5    0     111.957      1.408      0.031      0.025      0.227
 H103 C10 #15    C7     5    1    1    0     111.957      1.408      0.004      0.001      0.070
 H101 C10 #15    H102   5    1    5    0     107.056     -1.780      0.004     -0.002      0.115
 H102 C10 #15    H101   5    1    5    0     107.056     -1.780      0.004     -0.002      0.115
 H101 C10 #15    H103   5    1    5    0     108.119     -0.717      0.004     -0.001      0.115
 H103 C10 #15    H101   5    1    5    0     108.119     -0.717      0.004     -0.001      0.115
 H102 C10 #15    H103   5    1    5    0     106.959     -1.877      0.004     -0.002      0.115
 H103 C10 #15    H102   5    1    5    0     106.959     -1.877      0.004     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4764


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   C5   O1   C1 #6          6  3  7 22        -0.439       0.001      0.130
 O2   C5   C1   O1 #4          6  3 22  7         0.381       0.000      0.130
 O1   C5   C1   O2 #3          7  3 22  6        -0.419       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0015


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #6      C2 #7      S1       12  22  22  15     0      -0.103     0.236   0.000   0.000   0.236
 CL1  C1 #6      C2 #7      C3       12  22  22  22     0     101.793     0.186   0.000   0.000   0.236
 CL1  C1 #6      C2 #7      C4       12  22  22   4     0    -154.826     0.088   0.000   0.000   0.236
 CL1  C1 #6      C3 #8      C2       12  22  22  22     0    -112.566     0.227   0.000   0.000   0.236
 CL1  C1 #6      C3 #8      H31      12  22  22   5     0      -3.052     0.234   0.000   0.000   0.236
 CL1  C1 #6      C3 #8      H32      12  22  22   5     0     137.918     0.188   0.000   0.000   0.236
 CL1  C1 #6      C5 #10     O2       12  22   3   6     0      78.966     0.000   0.000   0.000   0.000
 CL1  C1 #6      C5 #10     O1       12  22   3   7     0    -101.485     0.697   0.000   0.400   0.400
 S1   C2 #7      C1 #6      C3       15  22  22  22     0    -101.897     0.187   0.000   0.000   0.236
 S1   C2 #7      C1 #6      C5       15  22  22   3     0     149.689     0.120   0.000   0.000   0.236
 S1   C2 #7      C3 #8      C1       15  22  22  22     0     113.366     0.229   0.000   0.000   0.236
 S1   C2 #7      C3 #8      H31      15  22  22   5     0       5.196     0.232   0.000   0.000   0.236
 S1   C2 #7      C3 #8      H32      15  22  22   5     0    -139.007     0.182   0.000   0.000   0.236
 S1   C7 #12     C8 #13     H81      15   1   1   5     0     -54.528     0.483   1.142  -0.644   0.367
 S1   C7 #12     C8 #13     H82      15   1   1   5     0    -173.723     0.006   1.142  -0.644   0.367
 S1   C7 #12     C8 #13     H83      15   1   1   5     0      67.226     0.258   1.142  -0.644   0.367
 S1   C7 #12     C9 #14     H91      15   1   1   5     0      56.639     0.439   1.142  -0.644   0.367
 S1   C7 #12     C9 #14     H92      15   1   1   5     0     -65.867     0.277   1.142  -0.644   0.367
 S1   C7 #12     C9 #14     H93      15   1   1   5     0     175.531     0.003   1.142  -0.644   0.367
 S1   C7 #12     C10 #15    H101     15   1   1   5     0     -61.935     0.339   1.142  -0.644   0.367
 S1   C7 #12     C10 #15    H102     15   1   1   5     0     178.800     0.000   1.142  -0.644   0.367
 S1   C7 #12     C10 #15    H103     15   1   1   5     0      59.502     0.383   1.142  -0.644   0.367
 O2   C5 #10     C1 #6      C2        6   3  22  22     0     -72.637     0.000   0.000   0.000   0.000
 O2   C5 #10     C1 #6      C3        6   3  22  22     0    -142.071     0.000   0.000   0.000   0.000
 O1   C5 #10     O2 #3      C6        7   3   6   1     0      -0.681    -0.252   0.682   7.184  -0.935
 O1   C5 #10     C1 #6      C2        7   3  22  22     0     106.912     0.721   0.000   0.400   0.400
 O1   C5 #10     C1 #6      C3        7   3  22  22     0      37.479     0.272   0.000   0.400   0.400
 C1   C2 #7      S1 #2      C7       22  22  15   1     0     -93.448     0.198   0.000   0.000   0.336
 C1   C2 #7      C3 #8      H31      22  22  22   5     0    -108.170     0.214   0.000   0.000   0.236
 C1   C2 #7      C3 #8      H32      22  22  22   5     0     107.627     0.212   0.000   0.000   0.236
 C1   C3 #8      C2 #7      C4       22  22  22   4     0    -108.627     0.216   0.000   0.000   0.236
 C1   C5 #10     O2 #3      C6       22   3   6   1     0     178.847     0.002   0.000   5.500   0.000
 C2   S1 #2      C7 #12     C8       22  15   1   1     0     -86.575     0.164   0.000   0.000   0.400
 C2   S1 #2      C7 #12     C9       22  15   1   1     0      37.329     0.125   0.000   0.000   0.400
 C2   S1 #2      C7 #12     C10      22  15   1   1     0     156.360     0.135   0.000   0.000   0.400
 C2   C1 #6      C3 #8      H31      22  22  22   5     0     109.514     0.219   0.000   0.000   0.236
 C2   C1 #6      C3 #8      H32      22  22  22   5     0    -109.516     0.219   0.000   0.000   0.236
 C2   C3 #8      C1 #6      C5       22  22  22   3     0     108.370     0.215   0.000   0.000   0.236
 C3   C1 #6      C2 #7      C4       22  22  22   4     0     103.380     0.194   0.000   0.000   0.236
 C3   C2 #7      S1 #2      C7       22  22  15   1     0    -161.278     0.074   0.000   0.000   0.336
 C3   C2 #7      C1 #6      C5       22  22  22   3     0    -108.414     0.215   0.000   0.000   0.236
 C4   C2 #7      S1 #2      C7        4  22  15   1     0      61.552     0.001   0.000   0.000   0.336
 C4   C2 #7      C1 #6      C5        4  22  22   3     0      -5.034     0.232   0.000   0.000   0.236
 C4   C2 #7      C3 #8      H31       4  22  22   5     0     143.203     0.159   0.000   0.000   0.236
 C4   C2 #7      C3 #8      H32       4  22  22   5     0      -1.000     0.236   0.000   0.000   0.236
 C5   O2 #3      C6 #11     H61       3   6   1   5     0    -179.608     0.000   0.572   0.000  -0.304
 C5   O2 #3      C6 #11     H62       3   6   1   5     0      61.862     0.420   0.572   0.000  -0.304
 C5   O2 #3      C6 #11     H63       3   6   1   5     0     -61.109     0.424   0.572   0.000  -0.304
 C5   C1 #6      C3 #8      H31       3  22  22   5     0    -142.116     0.165   0.000   0.000   0.236
 C5   C1 #6      C3 #8      H32       3  22  22   5     0      -1.146     0.236   0.000   0.000   0.236
 C8   C7 #12     C9 #14     H91       1   1   1   5     0    -179.874     0.000   0.639  -0.630   0.264
 C8   C7 #12     C9 #14     H92       1   1   1   5     0      57.621     0.042   0.639  -0.630   0.264
 C8   C7 #12     C9 #14     H93       1   1   1   5     0     -60.981    -0.007   0.639  -0.630   0.264
 C8   C7 #12     C10 #15    H101      1   1   1   5     0    -179.685     0.000   0.639  -0.630   0.264
 C8   C7 #12     C10 #15    H102      1   1   1   5     0      61.050    -0.008   0.639  -0.630   0.264
 C8   C7 #12     C10 #15    H103      1   1   1   5     0     -58.248     0.033   0.639  -0.630   0.264
 C9   C7 #12     C8 #13     H81       1   1   1   5     0     179.888     0.000   0.639  -0.630   0.264
 C9   C7 #12     C8 #13     H82       1   1   1   5     0      60.693    -0.003   0.639  -0.630   0.264
 C9   C7 #12     C8 #13     H83       1   1   1   5     0     -58.358     0.031   0.639  -0.630   0.264
 C9   C7 #12     C10 #15    H101      1   1   1   5     0      60.135     0.005   0.639  -0.630   0.264
 C9   C7 #12     C10 #15    H102      1   1   1   5     0     -59.131     0.019   0.639  -0.630   0.264
 C9   C7 #12     C10 #15    H103      1   1   1   5     0    -178.428     0.000   0.639  -0.630   0.264
 C10  C7 #12     C8 #13     H81       1   1   1   5     0      60.812    -0.005   0.639  -0.630   0.264
 C10  C7 #12     C8 #13     H82       1   1   1   5     0     -58.382     0.031   0.639  -0.630   0.264
 C10  C7 #12     C8 #13     H83       1   1   1   5     0    -177.433     0.000   0.639  -0.630   0.264
 C10  C7 #12     C9 #14     H91       1   1   1   5     0     -60.805    -0.005   0.639  -0.630   0.264
 C10  C7 #12     C9 #14     H92       1   1   1   5     0     176.690     0.000   0.639  -0.630   0.264
 C10  C7 #12     C9 #14     H93       1   1   1   5     0      58.087     0.035   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =    10.1777


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    21.130    16.684    48.732   -32.048    -0.890     5.337

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #2      CL1 #1      3.377    1.708    4.040   -2.332    6.129  4.240  0.266 
 O2 #3      CL1 #1      3.308    0.167    0.894   -0.727    7.249  3.866  0.132 
 O2 #3      S1 #2       4.499   -0.088    0.030   -0.118   11.647  4.057  0.117 
 O1 #4      CL1 #1      3.569   -0.090    0.328   -0.418    8.917  3.845  0.128 
 N1 #5      S1 #2       3.766   -0.046    0.453   -0.499   13.488  4.162  0.130 
 N1 #5      O2 #3       3.640   -0.069    0.101   -0.170   21.558  3.742  0.071 
 N1 #5      O1 #4       4.116   -0.053    0.019   -0.072   25.309  3.717  0.070 
 C1 #6      N1 #5       3.573   -0.028    0.235   -0.263   -8.705  3.938  0.070 
 C2 #7      O2 #3       3.140    0.214    0.677   -0.463   -8.260  3.799  0.067 
 C2 #7      O1 #4       3.466   -0.037    0.192   -0.230   -9.933  3.776  0.066 
 C3 #8      O2 #3       3.662   -0.064    0.107   -0.171    5.770  3.799  0.067 
 C3 #8      O1 #4       2.985    0.477    1.081   -0.604    9.356  3.776  0.066 
 C3 #8      N1 #5       3.516   -0.006    0.285   -0.292    7.781  3.938  0.070 
 C4 #9      CL1 #1      4.166   -0.136    0.119   -0.255   -6.071  4.122  0.137 
 C4 #9      O2 #3       3.189    0.264    0.741   -0.477  -19.930  3.909  0.064 
 C4 #9      O1 #4       3.635   -0.047    0.145   -0.192  -23.222  3.889  0.062 
 C5 #10     S1 #2       4.191   -0.130    0.132   -0.262  -15.686  4.198  0.129 
 C5 #10     N1 #5       3.575   -0.028    0.234   -0.262  -36.745  3.938  0.070 
 C5 #10     C4 #9       2.923    1.798    2.946   -1.147   27.266  4.073  0.067 
 C6 #11     CL1 #1      4.579   -0.090    0.025   -0.115   -4.566  4.017  0.136 
 C6 #11     O1 #4       2.678    1.870    3.038   -1.168  -14.573  3.747  0.067 
 C6 #11     N1 #5       4.328   -0.053    0.019   -0.072  -11.832  3.914  0.070 
 C6 #11     C1 #6       3.667   -0.046    0.179   -0.224    4.264  3.961  0.068 
 C6 #11     C2 #7       4.441   -0.049    0.015   -0.064    5.093  3.961  0.068 
 C6 #11     C4 #9       4.201   -0.064    0.042   -0.106    9.888  4.053  0.067 
 C7 #12     CL1 #1      4.160   -0.130    0.086   -0.216   -4.123  4.017  0.136 
 C7 #12     N1 #5       4.105   -0.064    0.038   -0.102  -10.241  3.914  0.070 
 C7 #12     C1 #6       3.853   -0.066    0.096   -0.162    3.336  3.961  0.068 
 C7 #12     C3 #8       4.287   -0.056    0.024   -0.081   -2.642  3.961  0.068 
 C7 #12     C4 #9       3.372    0.183    0.624   -0.442    7.567  4.053  0.067 
 C8 #13     N1 #5       3.805   -0.068    0.100   -0.168    0.000  3.914  0.070 
 C8 #13     C2 #7       3.603   -0.030    0.222   -0.251    0.000  3.961  0.068 
 C8 #13     C4 #9       3.467    0.084    0.453   -0.369    0.000  4.053  0.067 
 C9 #14     CL1 #1      3.766   -0.108    0.306   -0.414    0.000  4.017  0.136 
 C9 #14     O2 #3       3.580   -0.060    0.131   -0.191    0.000  3.771  0.068 
 C9 #14     N1 #5       4.194   -0.060    0.029   -0.089    0.000  3.914  0.070 
 C9 #14     C1 #6       3.570   -0.019    0.248   -0.267    0.000  3.961  0.068 
 C9 #14     C2 #7       3.146    0.457    1.061   -0.605    0.000  3.961  0.068 
 C9 #14     C3 #8       4.503   -0.046    0.013   -0.058    0.000  3.961  0.068 
 C9 #14     C4 #9       3.531    0.038    0.366   -0.328    0.000  4.053  0.067 
 C9 #14     C5 #10      4.168   -0.062    0.035   -0.097    0.000  3.961  0.068 
 C10 #15    CL1 #1      4.769   -0.074    0.014   -0.088    0.000  4.017  0.136 
 C10 #15    C2 #7       4.177   -0.062    0.034   -0.096    0.000  3.961  0.068 
 H61 #16    C5 #10      3.253   -0.004    0.109   -0.113    0.000  3.633  0.027 
 H62 #17    O1 #4       2.677    0.149    0.420   -0.271    0.000  3.280  0.036 
 H62 #17    C5 #10      2.640    0.634    1.066   -0.432    0.000  3.633  0.027 
 H63 #18    O1 #4       2.675    0.152    0.424   -0.272    0.000  3.280  0.036 
 H63 #18    C5 #10      2.635    0.650    1.088   -0.438    0.000  3.633  0.027 
 H81 #19    S1 #2       2.927    0.758    1.357   -0.599    0.000  3.929  0.044 
 H81 #19    C4 #9       3.917   -0.024    0.015   -0.039    0.000  3.763  0.025 
 H81 #19    C9 #14      3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H81 #19    C10 #15     2.764    0.316    0.627   -0.311    0.000  3.599  0.028 
 H82 #20    S1 #2       3.750   -0.040    0.080   -0.121    0.000  3.929  0.044 
 H82 #20    C9 #14      2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H82 #20    C10 #15     2.725    0.384    0.724   -0.340    0.000  3.599  0.028 
 H83 #21    S1 #2       3.047    0.436    0.899   -0.463    0.000  3.929  0.044 
 H83 #21    N1 #5       2.866    0.161    0.405   -0.244    0.000  3.563  0.030 
 H83 #21    C2 #7       3.332   -0.015    0.081   -0.097    0.000  3.633  0.027 
 H83 #21    C4 #9       2.781    0.473    0.828   -0.355    0.000  3.763  0.025 
 H83 #21    C9 #14      2.780    0.290    0.590   -0.299    0.000  3.599  0.028 
 H83 #21    C10 #15     3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H91 #22    CL1 #1      3.001    0.260    0.679   -0.419    0.000  3.713  0.053 
 H91 #22    S1 #2       3.022    0.489    0.977   -0.487    0.000  3.929  0.044 
 H91 #22    O2 #3       3.451   -0.033    0.022   -0.055    0.000  3.325  0.035 
 H91 #22    C1 #6       3.287   -0.010    0.096   -0.105    0.000  3.633  0.027 
 H91 #22    C2 #7       3.289   -0.010    0.095   -0.105    0.000  3.633  0.027 
 H91 #22    C4 #9       4.014   -0.022    0.011   -0.033    0.000  3.763  0.025 
 H91 #22    C8 #13      3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H91 #22    C10 #15     2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H92 #23    CL1 #1      3.834   -0.050    0.035   -0.085    0.000  3.713  0.053 
 H92 #23    S1 #2       3.106    0.323    0.731   -0.409    0.000  3.929  0.044 
 H92 #23    O2 #3       2.753    0.107    0.348   -0.241    0.000  3.325  0.035 
 H92 #23    N1 #5       3.380   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H92 #23    C1 #6       3.202    0.006    0.131   -0.125    0.000  3.633  0.027 
 H92 #23    C2 #7       2.822    0.262    0.544   -0.282    0.000  3.633  0.027 
 H92 #23    C4 #9       2.865    0.318    0.611   -0.293    0.000  3.763  0.025 
 H92 #23    C5 #10      3.480   -0.025    0.047   -0.073    0.000  3.633  0.027 
 H92 #23    C6 #11      3.834   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H92 #23    C8 #13      2.773    0.302    0.607   -0.304    0.000  3.599  0.028 
 H92 #23    C10 #15     3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H92 #23    H82 #20     3.117   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H92 #23    H83 #21     2.587    0.013    0.119   -0.106    0.000  2.970  0.022 
 H93 #24    S1 #2       3.794   -0.042    0.069   -0.112    0.000  3.929  0.044 
 H93 #24    C8 #13      2.774    0.299    0.603   -0.303    0.000  3.599  0.028 
 H93 #24    C10 #15     2.720    0.395    0.739   -0.344    0.000  3.599  0.028 
 H93 #24    H82 #20     2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H93 #24    H83 #21     3.129   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H101 #25   S1 #2       2.914    0.803    1.419   -0.616    0.000  3.929  0.044 
 H101 #25   C8 #13      3.471   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H101 #25   C9 #14      2.757    0.328    0.643   -0.316    0.000  3.599  0.028 
 H101 #25   H91 #22     2.571    0.017    0.127   -0.110    0.000  2.970  0.022 
 H101 #25   H93 #24     3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H102 #26   S1 #2       3.709   -0.037    0.092   -0.130    0.000  3.929  0.044 
 H102 #26   C8 #13      2.752    0.337    0.656   -0.320    0.000  3.599  0.028 
 H102 #26   C9 #14      2.735    0.367    0.700   -0.333    0.000  3.599  0.028 
 H102 #26   H81 #19     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H102 #26   H82 #20     2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H102 #26   H91 #22     3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H102 #26   H93 #24     2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H103 #27   S1 #2       2.894    0.873    1.517   -0.644    0.000  3.929  0.044 
 H103 #27   C8 #13      2.747    0.345    0.669   -0.323    0.000  3.599  0.028 
 H103 #27   C9 #14      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H103 #27   H81 #19     2.560    0.021    0.134   -0.114    0.000  2.970  0.022 
 H103 #27   H82 #20     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H31 #28    CL1 #1      2.844    0.615    1.206   -0.592   -1.956  3.713  0.053 
 H31 #28    S1 #2       2.878    0.933    1.599   -0.666   -3.155  3.929  0.044 
 H31 #28    C4 #9       3.417   -0.010    0.084   -0.094    3.248  3.763  0.025 
 H31 #28    C5 #10      3.485   -0.025    0.047   -0.072    5.073  3.633  0.027 
 H32 #29    CL1 #1      3.677   -0.052    0.060   -0.112   -1.519  3.713  0.053 
 H32 #29    S1 #2       3.692   -0.036    0.097   -0.134   -2.469  3.929  0.044 
 H32 #29    O1 #4       2.748    0.084    0.313   -0.229   -6.766  3.280  0.036 
 H32 #29    N1 #5       3.427   -0.028    0.049   -0.077   -5.320  3.563  0.030 
 H32 #29    C4 #9       2.676    0.746    1.201   -0.454    4.131  3.763  0.025 
 H32 #29    C5 #10      2.761    0.358    0.683   -0.325    6.379  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CURZIY

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 3-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         6    O2 #3        32    O3 #4        32
 C1 #5         1    C3 #6         1    C4 #7         1    C5 #8        22
 C6 #9        22    C7 #10        1    C9 #11        1    C8 #12        1
 H1 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H71 #18       5    H72 #19       5    H91 #20       5
 H912 #21      5    H93 #22       5    H81 #23       5    H82 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       OR     O2 #3       O2S    O3 #4       O2S 
 C1 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR3R
 C6 #9       CR3R   C7 #10      CR     C9 #11      CR     C8 #12      CR  
 H1 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H71 #18     HC     H72 #19     HC     H91 #20     HC  
 H912 #21    HC     H93 #22     HC     H81 #23     HC     H82 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    O1 #2     -0.296    O2 #3     -0.650    O3 #4     -0.650
 C1 #5      0.200    C3 #6      0.105    C4 #7      0.095    C5 #8     -0.047
 C6 #9     -0.047    C7 #10     0.000    C9 #11     0.000    C8 #12     0.000
 H1 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.100
 H6 #17     0.100    H71 #18    0.000    H72 #19    0.000    H91 #20    0.000
 H912 #21   0.000    H93 #22    0.000    H81 #23    0.000    H82 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 C1 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C9 #11     0.000    C8 #12     0.000
 H1 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H71 #18    0.000    H72 #19    0.000    H91 #20    0.000
 H912 #21   0.000    H93 #22    0.000    H81 #23    0.000    H82 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.43648
 
 Bond Stretching          3.50217
 Angle Bending           25.12535
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.98900
 Bond Torsion
     Rotatable Bonds     -3.91386
     Ring Bonds           1.61909
     Total Torsion       -2.29477
 Nonbonded
     vdW Repulsion       36.20585
     vdW Attraction     -23.45454
     Net vdW             12.75131
 Electrostatic            2.34142
 
     RMS gradient =  1.40E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O2 #3         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      O3 #4         18   32     0      1.449    1.450   -0.001     0.000    10.748
 S1 #1      C1 #5         18    1     0      1.816    1.772    0.044     0.416     3.258
 S1 #1      C3 #6         18    1     0      1.818    1.772    0.046     0.459     3.258
 O1 #2      C5 #8          6   22     0      1.432    1.433   -0.001     0.000     4.556
 O1 #2      C6 #9          6   22     0      1.434    1.433    0.001     0.000     4.556
 C1 #5      C6 #9          1   22     0      1.512    1.482    0.030     0.262     4.286
 C1 #5      C7 #10         1    1     0      1.543    1.508    0.035     0.346     4.258
 C1 #5      H1 #13         1    5     0      1.088    1.093   -0.005     0.008     4.766
 C3 #6      C4 #7          1    1     0      1.558    1.508    0.050     0.704     4.258
 C3 #6      C8 #12         1    1     0      1.526    1.508    0.018     0.091     4.258
 C3 #6      H3 #14         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #7      C5 #8          1   22     0      1.522    1.482    0.040     0.465     4.286
 C4 #7      C7 #10         1    1     0      1.556    1.508    0.048     0.639     4.258
 C4 #7      H4 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #8      C6 #9         22   22     0      1.493    1.499   -0.006     0.010     3.969
 C5 #8      H5 #16        22    5     0      1.077    1.082   -0.005     0.008     5.191
 C6 #9      H6 #17        22    5     0      1.078    1.082   -0.004     0.005     5.191
 C7 #10     H71 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #10     H72 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #11     C8 #12         1    1     0      1.523    1.508    0.015     0.068     4.258
 C9 #11     H91 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #11     H912 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #11     H93 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #12     H81 #23        1    5     0      1.097    1.093    0.004     0.004     4.766
 C8 #12     H82 #24        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.5022


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     121.285    120.924      0.361      0.004      1.569
 O2   S1 #1      C1    32   18    1    0     110.215    107.066      3.149      0.307      1.446
 O2   S1 #1      C3    32   18    1    0     110.783    107.066      3.717      0.427      1.446
 O3   S1 #1      C1    32   18    1    0     108.603    107.066      1.537      0.074      1.446
 O3   S1 #1      C3    32   18    1    0     108.530    107.066      1.464      0.067      1.446
 C1   S1 #1      C3     1   18    1    0      93.978    101.166     -7.188      1.463      1.230
 C5   O1 #2      C6    22    6   22    3      62.794     58.680      4.114      0.087      0.242
 S1   C1 #5      C6    18    1   22    0     102.493    101.125      1.368      0.052      1.283
 S1   C1 #5      C7    18    1    1    0     101.574    109.315     -7.741      1.513      1.093
 S1   C1 #5      H1    18    1    5    0     112.810    106.855      5.955      0.494      0.663
 C6   C1 #5      C7    22    1    1    0     103.370    110.125     -6.755      1.048      1.001
 C6   C1 #5      H1    22    1    5    0     117.024    110.380      6.644      0.570      0.618
 C7   C1 #5      H1     1    1    5    0     117.415    110.549      6.866      0.626      0.636
 S1   C3 #6      C4    18    1    1    0     102.350    109.315     -6.965      1.219      1.093
 S1   C3 #6      C8    18    1    1    0     114.092    109.315      4.777      0.529      1.093
 S1   C3 #6      H3    18    1    5    0     106.276    106.855     -0.579      0.005      0.663
 C4   C3 #6      C8     1    1    1    0     115.019    109.608      5.411      0.526      0.851
 C4   C3 #6      H3     1    1    5    0     108.378    110.549     -2.171      0.067      0.636
 C8   C3 #6      H3     1    1    5    0     110.097    110.549     -0.452      0.003      0.636
 C3   C4 #7      C5     1    1   22    0     110.155    110.125      0.030      0.000      1.001
 C3   C4 #7      C7     1    1    1    0     102.987    109.608     -6.621      0.856      0.851
 C3   C4 #7      H4     1    1    5    0     113.305    110.549      2.756      0.104      0.636
 C5   C4 #7      C7    22    1    1    0     102.664    110.125     -7.461      1.285      1.001
 C5   C4 #7      H4    22    1    5    0     113.148    110.380      2.768      0.102      0.618
 C7   C4 #7      H4     1    1    5    0     113.641    110.549      3.092      0.130      0.636
 O1   C5 #8      C4     6   22    1    0     117.359    113.545      3.814      0.366      1.179
 O1   C5 #8      C6     6   22   22    3      58.662     60.711     -2.049      0.019      0.205
 O1   C5 #8      H5     6   22    5    0     119.746    117.836      1.910      0.054      0.683
 C4   C5 #8      C6     1   22   22    0     105.205    118.246    -13.041      3.543      0.871
 C4   C5 #8      H5     1   22    5    0     118.684    111.788      6.896      0.599      0.604
 C6   C5 #8      H5    22   22    5    0     122.065    117.875      4.190      0.218      0.583
 O1   C6 #9      C1     6   22    1    0     116.786    113.545      3.241      0.265      1.179
 O1   C6 #9      C5     6   22   22    3      58.544     60.711     -2.167      0.021      0.205
 O1   C6 #9      H6     6   22    5    0     120.140    117.836      2.304      0.078      0.683
 C1   C6 #9      C5     1   22   22    0     105.812    118.246    -12.434      3.208      0.871
 C1   C6 #9      H6     1   22    5    0     118.548    111.788      6.760      0.577      0.604
 C5   C6 #9      H6    22   22    5    0     122.077    117.875      4.202      0.219      0.583
 C1   C7 #10     C4     1    1    1    0      96.106    109.608    -13.502      3.721      0.851
 C1   C7 #10     H71    1    1    5    0     113.648    110.549      3.099      0.131      0.636
 C1   C7 #10     H72    1    1    5    0     112.356    110.549      1.807      0.045      0.636
 C4   C7 #10     H71    1    1    5    0     112.935    110.549      2.386      0.078      0.636
 C4   C7 #10     H72    1    1    5    0     112.390    110.549      1.841      0.047      0.636
 H71  C7 #10     H72    5    1    5    0     109.021    108.836      0.185      0.000      0.516
 C8   C9 #11     H91    1    1    5    0     110.074    110.549     -0.475      0.003      0.636
 C8   C9 #11     H912   1    1    5    0     110.962    110.549      0.413      0.002      0.636
 C8   C9 #11     H93    1    1    5    0     111.614    110.549      1.065      0.016      0.636
 H91  C9 #11     H912   5    1    5    0     107.931    108.836     -0.905      0.009      0.516
 H91  C9 #11     H93    5    1    5    0     107.850    108.836     -0.986      0.011      0.516
 H912 C9 #11     H93    5    1    5    0     108.279    108.836     -0.557      0.004      0.516
 C3   C8 #12     C9     1    1    1    0     112.208    109.608      2.600      0.124      0.851
 C3   C8 #12     H81    1    1    5    0     109.101    110.549     -1.448      0.030      0.636
 C3   C8 #12     H82    1    1    5    0     111.471    110.549      0.922      0.012      0.636
 C9   C8 #12     H81    1    1    5    0     108.235    110.549     -2.314      0.076      0.636
 C9   C8 #12     H82    1    1    5    0     108.646    110.549     -1.903      0.051      0.636
 H81  C8 #12     H82    5    1    5    0     106.997    108.836     -1.839      0.039      0.516

     TOTAL ANGLE STRAIN ENERGY =    25.1253


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     121.285      0.361     -0.001     -0.001      0.404
 O3   S1 #1      O2    32   18   32    0     121.285      0.361     -0.001      0.000      0.404
 O2   S1 #1      C1    32   18    1    0     110.215      3.149     -0.001     -0.004      0.390
 C1   S1 #1      O2     1   18   32    0     110.215      3.149      0.044     -0.032     -0.091
 O2   S1 #1      C3    32   18    1    0     110.783      3.717     -0.001     -0.005      0.390
 C3   S1 #1      O2     1   18   32    0     110.783      3.717      0.046     -0.039     -0.091
 O3   S1 #1      C1    32   18    1    0     108.603      1.537     -0.001     -0.001      0.390
 C1   S1 #1      O3     1   18   32    0     108.603      1.537      0.044     -0.015     -0.091
 O3   S1 #1      C3    32   18    1    0     108.530      1.464     -0.001     -0.001      0.390
 C3   S1 #1      O3     1   18   32    0     108.530      1.464      0.046     -0.015     -0.091
 C1   S1 #1      C3     1   18    1    0      93.978     -7.188      0.044     -0.018      0.023
 C3   S1 #1      C1     1   18    1    0      93.978     -7.188      0.046     -0.019      0.023
 C5   O1 #2      C6    22    6   22    5      62.794      4.114     -0.001     -0.002      0.300
 C6   O1 #2      C5    22    6   22    5      62.794      4.114      0.001      0.003      0.300
 S1   C1 #5      C6    18    1   22    0     102.493      1.368      0.044      0.076      0.500
 C6   C1 #5      S1    22    1   18    0     102.493      1.368      0.030      0.031      0.300
 S1   C1 #5      C7    18    1    1    0     101.574     -7.741      0.044     -0.428      0.500
 C7   C1 #5      S1     1    1   18    0     101.574     -7.741      0.035     -0.203      0.300
 S1   C1 #5      H1    18    1    5    0     112.810      5.955      0.044      0.144      0.218
 H1   C1 #5      S1     5    1   18    0     112.810      5.955     -0.005     -0.008      0.121
 C6   C1 #5      C7    22    1    1    0     103.370     -6.755      0.030     -0.153      0.300
 C7   C1 #5      C6     1    1   22    0     103.370     -6.755      0.035     -0.177      0.300
 C6   C1 #5      H1    22    1    5    0     117.024      6.644      0.030      0.134      0.267
 H1   C1 #5      C6     5    1   22    0     117.024      6.644     -0.005     -0.004      0.055
 C7   C1 #5      H1     1    1    5    0     117.415      6.866      0.035      0.136      0.227
 H1   C1 #5      C7     5    1    1    0     117.415      6.866     -0.005     -0.006      0.070
 S1   C3 #6      C4    18    1    1    0     102.350     -6.965      0.046     -0.405      0.500
 C4   C3 #6      S1     1    1   18    0     102.350     -6.965      0.050     -0.264      0.300
 S1   C3 #6      C8    18    1    1    0     114.092      4.777      0.046      0.278      0.500
 C8   C3 #6      S1     1    1   18    0     114.092      4.777      0.018      0.063      0.300
 S1   C3 #6      H3    18    1    5    0     106.276     -0.579      0.046     -0.015      0.218
 H3   C3 #6      S1     5    1   18    0     106.276     -0.579      0.005     -0.001      0.121
 C4   C3 #6      C8     1    1    1    0     115.019      5.411      0.050      0.141      0.206
 C8   C3 #6      C4     1    1    1    0     115.019      5.411      0.018      0.049      0.206
 C4   C3 #6      H3     1    1    5    0     108.378     -2.171      0.050     -0.062      0.227
 H3   C3 #6      C4     5    1    1    0     108.378     -2.171      0.005     -0.002      0.070
 C8   C3 #6      H3     1    1    5    0     110.097     -0.452      0.018     -0.005      0.227
 H3   C3 #6      C8     5    1    1    0     110.097     -0.452      0.005      0.000      0.070
 C3   C4 #7      C5     1    1   22    0     110.155      0.030      0.050      0.001      0.300
 C5   C4 #7      C3    22    1    1    0     110.155      0.030      0.040      0.001      0.300
 C3   C4 #7      C7     1    1    1    0     102.987     -6.621      0.050     -0.173      0.206
 C7   C4 #7      C3     1    1    1    0     102.987     -6.621      0.048     -0.164      0.206
 C3   C4 #7      H4     1    1    5    0     113.305      2.756      0.050      0.079      0.227
 H4   C4 #7      C3     5    1    1    0     113.305      2.756      0.000      0.000      0.070
 C5   C4 #7      C7    22    1    1    0     102.664     -7.461      0.040     -0.227      0.300
 C7   C4 #7      C5     1    1   22    0     102.664     -7.461      0.048     -0.269      0.300
 C5   C4 #7      H4    22    1    5    0     113.148      2.768      0.040      0.075      0.267
 H4   C4 #7      C5     5    1   22    0     113.148      2.768      0.000      0.000      0.055
 C7   C4 #7      H4     1    1    5    0     113.641      3.092      0.048      0.084      0.227
 H4   C4 #7      C7     5    1    1    0     113.641      3.092      0.000      0.000      0.070
 O1   C5 #8      C4     6   22    1    0     117.359      3.814     -0.001     -0.002      0.300
 C4   C5 #8      O1     1   22    6    0     117.359      3.814      0.040      0.116      0.300
 O1   C5 #8      C6     6   22   22    5      58.662     -2.049     -0.001      0.001      0.300
 C6   C5 #8      O1    22   22    6    5      58.662     -2.049     -0.006      0.009      0.300
 O1   C5 #8      H5     6   22    5    0     119.746      1.910     -0.001     -0.001      0.300
 H5   C5 #8      O1     5   22    6    0     119.746      1.910     -0.005     -0.002      0.100
 C4   C5 #8      C6     1   22   22    0     105.205    -13.041      0.040     -0.264      0.199
 C6   C5 #8      C4    22   22    1    0     105.205    -13.041     -0.006      0.007      0.039
 C4   C5 #8      H5     1   22    5    0     118.684      6.896      0.040      0.047      0.067
 H5   C5 #8      C4     5   22    1    0     118.684      6.896     -0.005     -0.014      0.174
 C6   C5 #8      H5    22   22    5    0     122.065      4.190     -0.006     -0.007      0.108
 H5   C5 #8      C6     5   22   22    0     122.065      4.190     -0.005     -0.009      0.181
 O1   C6 #9      C1     6   22    1    0     116.786      3.241      0.001      0.002      0.300
 C1   C6 #9      O1     1   22    6    0     116.786      3.241      0.030      0.073      0.300
 O1   C6 #9      C5     6   22   22    5      58.544     -2.167      0.001     -0.002      0.300
 C5   C6 #9      O1    22   22    6    5      58.544     -2.167     -0.006      0.009      0.300
 O1   C6 #9      H6     6   22    5    0     120.140      2.304      0.001      0.002      0.300
 H6   C6 #9      O1     5   22    6    0     120.140      2.304     -0.004     -0.002      0.100
 C1   C6 #9      C5     1   22   22    0     105.812    -12.434      0.030     -0.187      0.199
 C5   C6 #9      C1    22   22    1    0     105.812    -12.434     -0.006      0.007      0.039
 C1   C6 #9      H6     1   22    5    0     118.548      6.760      0.030      0.034      0.067
 H6   C6 #9      C1     5   22    1    0     118.548      6.760     -0.004     -0.011      0.174
 C5   C6 #9      H6    22   22    5    0     122.077      4.202     -0.006     -0.007      0.108
 H6   C6 #9      C5     5   22   22    0     122.077      4.202     -0.004     -0.007      0.181
 C1   C7 #10     C4     1    1    1    0      96.106    -13.502      0.035     -0.243      0.206
 C4   C7 #10     C1     1    1    1    0      96.106    -13.502      0.048     -0.335      0.206
 C1   C7 #10     H71    1    1    5    0     113.648      3.099      0.035      0.061      0.227
 H71  C7 #10     C1     5    1    1    0     113.648      3.099      0.002      0.001      0.070
 C1   C7 #10     H72    1    1    5    0     112.356      1.807      0.035      0.036      0.227
 H72  C7 #10     C1     5    1    1    0     112.356      1.807      0.002      0.001      0.070
 C4   C7 #10     H71    1    1    5    0     112.935      2.386      0.048      0.065      0.227
 H71  C7 #10     C4     5    1    1    0     112.935      2.386      0.002      0.001      0.070
 C4   C7 #10     H72    1    1    5    0     112.390      1.841      0.048      0.050      0.227
 H72  C7 #10     C4     5    1    1    0     112.390      1.841      0.002      0.001      0.070
 H71  C7 #10     H72    5    1    5    0     109.021      0.185      0.002      0.000      0.115
 H72  C7 #10     H71    5    1    5    0     109.021      0.185      0.002      0.000      0.115
 C8   C9 #11     H91    1    1    5    0     110.074     -0.475      0.015     -0.004      0.227
 H91  C9 #11     C8     5    1    1    0     110.074     -0.475      0.002      0.000      0.070
 C8   C9 #11     H912   1    1    5    0     110.962      0.413      0.015      0.004      0.227
 H912 C9 #11     C8     5    1    1    0     110.962      0.413      0.002      0.000      0.070
 C8   C9 #11     H93    1    1    5    0     111.614      1.065      0.015      0.009      0.227
 H93  C9 #11     C8     5    1    1    0     111.614      1.065      0.001      0.000      0.070
 H91  C9 #11     H912   5    1    5    0     107.931     -0.905      0.002      0.000      0.115
 H912 C9 #11     H91    5    1    5    0     107.931     -0.905      0.002      0.000      0.115
 H91  C9 #11     H93    5    1    5    0     107.850     -0.986      0.002      0.000      0.115
 H93  C9 #11     H91    5    1    5    0     107.850     -0.986      0.001      0.000      0.115
 H912 C9 #11     H93    5    1    5    0     108.279     -0.557      0.002      0.000      0.115
 H93  C9 #11     H912   5    1    5    0     108.279     -0.557      0.001      0.000      0.115
 C3   C8 #12     C9     1    1    1    0     112.208      2.600      0.018      0.024      0.206
 C9   C8 #12     C3     1    1    1    0     112.208      2.600      0.015      0.020      0.206
 C3   C8 #12     H81    1    1    5    0     109.101     -1.448      0.018     -0.014      0.227
 H81  C8 #12     C3     5    1    1    0     109.101     -1.448      0.004     -0.001      0.070
 C3   C8 #12     H82    1    1    5    0     111.471      0.922      0.018      0.009      0.227
 H82  C8 #12     C3     5    1    1    0     111.471      0.922      0.002      0.000      0.070
 C9   C8 #12     H81    1    1    5    0     108.235     -2.314      0.015     -0.020      0.227
 H81  C8 #12     C9     5    1    1    0     108.235     -2.314      0.004     -0.001      0.070
 C9   C8 #12     H82    1    1    5    0     108.646     -1.903      0.015     -0.016      0.227
 H82  C8 #12     C9     5    1    1    0     108.646     -1.903      0.002     -0.001      0.070
 H81  C8 #12     H82    5    1    5    0     106.997     -1.839      0.004     -0.002      0.115
 H82  C8 #12     H81    5    1    5    0     106.997     -1.839      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.9890


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C6 #9      O1       18   1  22   6     0     137.177     0.191   0.000   0.000   0.236
 S1   C1 #5      C6 #9      C5       18   1  22  22     0      74.861     0.034   0.000   0.000   0.236
 S1   C1 #5      C6 #9      H6       18   1  22   5     0     -66.620     0.007   0.000   0.000   0.236
 S1   C1 #5      C7 #10     C4       18   1   1   1     5     -58.116    -0.420   0.200  -0.800   1.500
 S1   C1 #5      C7 #10     H71      18   1   1   5     0      60.223     0.000   0.000   0.000   0.300
 S1   C1 #5      C7 #10     H72      18   1   1   5     0    -175.389     0.004   0.000   0.000   0.300
 S1   C3 #6      C4 #7      C5       18   1   1  22     0      65.738     0.007   0.000   0.000   0.300
 S1   C3 #6      C4 #7      C7       18   1   1   1     5     -43.186     0.071   0.200  -0.800   1.500
 S1   C3 #6      C4 #7      H4       18   1   1   5     0    -166.378     0.037   0.000   0.000   0.300
 S1   C3 #6      C8 #12     C9       18   1   1   1     0      72.229     0.030   0.000   0.000   0.300
 S1   C3 #6      C8 #12     H81      18   1   1   5     0    -167.833     0.029   0.000   0.000   0.300
 S1   C3 #6      C8 #12     H82      18   1   1   5     0     -49.888     0.021   0.000   0.000   0.300
 O1   C5 #8      C4 #7      C3        6  22   1   1     0    -139.629     0.179   0.000   0.000   0.236
 O1   C5 #8      C4 #7      C7        6  22   1   1     0     -30.492     0.115   0.000   0.000   0.236
 O1   C5 #8      C4 #7      H4        6  22   1   5     0      92.400     0.133   0.000   0.000   0.236
 O1   C5 #8      C6 #9      C1        6  22  22   1     0     112.076     0.226   0.000   0.000   0.236
 O1   C5 #8      C6 #9      H6        6  22  22   5     0    -108.136     0.214   0.000   0.000   0.236
 O1   C6 #9      C1 #5      C7        6  22   1   1     0      31.877     0.106   0.000   0.000   0.236
 O1   C6 #9      C1 #5      H1        6  22   1   5     0     -98.853     0.171   0.000   0.000   0.236
 O1   C6 #9      C5 #8      C4        6  22  22   1     0    -113.083     0.228   0.000   0.000   0.236
 O1   C6 #9      C5 #8      H5        6  22  22   5     0     107.699     0.212   0.000   0.000   0.236
 O2   S1 #1      C1 #5      C6       32  18   1  22     0      38.066     0.030   0.000   0.000   0.100
 O2   S1 #1      C1 #5      C7       32  18   1   1     0     144.752     0.064   0.000   0.000   0.100
 O2   S1 #1      C1 #5      H1       32  18   1   5     0     -88.664     0.765   0.000   0.585   0.388
 O2   S1 #1      C3 #6      C4       32  18   1   1     0    -106.434     0.088   0.000   0.000   0.100
 O2   S1 #1      C3 #6      C8       32  18   1   1     0      18.467     0.078   0.000   0.000   0.100
 O2   S1 #1      C3 #6      H3       32  18   1   5     0     139.979     0.533   0.000   0.585   0.388
 O3   S1 #1      C1 #5      C6       32  18   1  22     0     173.125     0.003   0.000   0.000   0.100
 O3   S1 #1      C1 #5      C7       32  18   1   1     0     -80.188     0.025   0.000   0.000   0.100
 O3   S1 #1      C1 #5      H1       32  18   1   5     0      46.395     0.354   0.000   0.585   0.388
 O3   S1 #1      C3 #6      C4       32  18   1   1     0     118.085     0.100   0.000   0.000   0.100
 O3   S1 #1      C3 #6      C8       32  18   1   1     0    -117.014     0.099   0.000   0.000   0.100
 O3   S1 #1      C3 #6      H3       32  18   1   5     0       4.498     0.386   0.000   0.585   0.388
 C1   S1 #1      C3 #6      C4        1  18   1   1     5       6.950     0.108   0.000   0.000   0.112
 C1   S1 #1      C3 #6      C8        1  18   1   1     0     131.851     0.091   0.000   0.000   0.100
 C1   S1 #1      C3 #6      H3        1  18   1   5     0    -106.637     0.000   0.000   0.000   0.000
 C1   C6 #9      O1 #2      C5        1  22   6  22     0     -92.808     0.124   0.000   0.000   0.217
 C1   C6 #9      C5 #8      C4        1  22  22   1     5      -1.008     0.236   0.000   0.000   0.236
 C1   C6 #9      C5 #8      H5        1  22  22   5     0    -140.226     0.176   0.000   0.000   0.236
 C1   C7 #10     C4 #7      C3        1   1   1   1     5      66.166    -0.327   0.144  -0.547   1.126
 C1   C7 #10     C4 #7      C5        1   1   1  22     5     -48.306    -0.143   0.200  -0.800   1.500
 C1   C7 #10     C4 #7      H4        1   1   1   5     0    -170.866     0.003   0.639  -0.630   0.264
 C3   S1 #1      C1 #5      C6        1  18   1  22     0     -75.803     0.016   0.000   0.000   0.100
 C3   S1 #1      C1 #5      C7        1  18   1   1     5      30.884     0.053   0.000   0.000   0.112
 C3   S1 #1      C1 #5      H1        1  18   1   5     0     157.467     0.000   0.000   0.000   0.000
 C3   C4 #7      C5 #8      C6        1   1  22  22     0     -77.417     0.046   0.000   0.000   0.236
 C3   C4 #7      C5 #8      H5        1   1  22   5     0      63.461     0.002   0.000   0.000   0.236
 C3   C4 #7      C7 #10     H71       1   1   1   5     0     -52.735     0.123   0.639  -0.630   0.264
 C3   C4 #7      C7 #10     H72       1   1   1   5     0    -176.589     0.000   0.639  -0.630   0.264
 C3   C8 #12     C9 #11     H91       1   1   1   5     0     177.948     0.000   0.639  -0.630   0.264
 C3   C8 #12     C9 #11     H912      1   1   1   5     0      58.540     0.028   0.639  -0.630   0.264
 C3   C8 #12     C9 #11     H93       1   1   1   5     0     -62.328    -0.025   0.639  -0.630   0.264
 C4   C3 #6      C8 #12     C9        1   1   1   1     0    -169.915     0.044   0.103   0.681   0.332
 C4   C3 #6      C8 #12     H81       1   1   1   5     0     -49.978     0.173   0.639  -0.630   0.264
 C4   C3 #6      C8 #12     H82       1   1   1   5     0      67.967    -0.091   0.639  -0.630   0.264
 C4   C5 #8      O1 #2      C6        1  22   6  22     0      91.758     0.118   0.000   0.000   0.217
 C4   C5 #8      C6 #9      H6        1  22  22   5     0     138.781     0.183   0.000   0.000   0.236
 C4   C7 #10     C1 #5      C6        1   1   1  22     5      47.883    -0.127   0.200  -0.800   1.500
 C4   C7 #10     C1 #5      H1        1   1   1   5     0     178.379     0.000   0.639  -0.630   0.264
 C5   O1 #2      C6 #9      H6       22   6  22   5     0     111.388     0.206   0.000   0.000   0.217
 C5   C4 #7      C3 #6      C8       22   1   1   1     0     -58.549     0.000   0.000   0.000   0.300
 C5   C4 #7      C3 #6      H3       22   1   1   5     0     177.766     0.001   0.000   0.000   0.300
 C5   C4 #7      C7 #10     H71      22   1   1   5     0    -167.207     0.032   0.000   0.000   0.300
 C5   C4 #7      C7 #10     H72      22   1   1   5     0      68.939     0.016   0.000   0.000   0.300
 C5   C6 #9      C1 #5      C7       22  22   1   1     5     -30.439     0.115   0.000   0.000   0.236
 C5   C6 #9      C1 #5      H1       22  22   1   5     0    -161.169     0.053   0.000   0.000   0.236
 C6   O1 #2      C5 #8      H5       22   6  22   5     0    -111.587     0.207   0.000   0.000   0.217
 C6   C1 #5      C7 #10     H71      22   1   1   5     0     166.222     0.037   0.000   0.000   0.300
 C6   C1 #5      C7 #10     H72      22   1   1   5     0     -69.389     0.018   0.000   0.000   0.300
 C6   C5 #8      C4 #7      C7       22  22   1   1     5      31.721     0.107   0.000   0.000   0.236
 C6   C5 #8      C4 #7      H4       22  22   1   5     0     154.613     0.090   0.000   0.000   0.236
 C7   C1 #5      C6 #9      H6        1   1  22   5     0    -171.921     0.010   0.000   0.000   0.236
 C7   C4 #7      C3 #6      C8        1   1   1   1     0    -167.473     0.068   0.103   0.681   0.332
 C7   C4 #7      C3 #6      H3        1   1   1   5     0      68.842    -0.099   0.639  -0.630   0.264
 C7   C4 #7      C5 #8      H5        1   1  22   5     0     172.598     0.009   0.000   0.000   0.236
 C9   C8 #12     C3 #6      H3        1   1   1   5     0     -47.146     0.227   0.639  -0.630   0.264
 C8   C3 #6      C4 #7      H4        1   1   1   5     0      69.335    -0.104   0.639  -0.630   0.264
 H1   C1 #5      C6 #9      H6        5   1  22   5     0      57.349     0.001   0.000   0.000   0.236
 H1   C1 #5      C7 #10     H71       5   1   1   5     0     -63.282    -0.898   0.284  -1.386   0.314
 H1   C1 #5      C7 #10     H72       5   1   1   5     0      61.106    -0.852   0.284  -1.386   0.314
 H3   C3 #6      C4 #7      H4        5   1   1   5     0     -54.350    -0.684   0.284  -1.386   0.314
 H3   C3 #6      C8 #12     H81       5   1   1   5     0      72.791    -1.047   0.284  -1.386   0.314
 H3   C3 #6      C8 #12     H82       5   1   1   5     0    -169.264    -0.021   0.284  -1.386   0.314
 H4   C4 #7      C5 #8      H5        5   1  22   5     0     -64.509     0.003   0.000   0.000   0.236
 H4   C4 #7      C7 #10     H71       5   1   1   5     0      70.232    -1.015   0.284  -1.386   0.314
 H4   C4 #7      C7 #10     H72       5   1   1   5     0     -53.621    -0.664   0.284  -1.386   0.314
 H5   C5 #8      C6 #9      H6        5  22  22   5     0      -0.437     0.236   0.000   0.000   0.236
 H91  C9 #11     C8 #12     H81       5   1   1   5     0      57.508    -0.766   0.284  -1.386   0.314
 H91  C9 #11     C8 #12     H82       5   1   1   5     0     -58.340    -0.787   0.284  -1.386   0.314
 H912 C9 #11     C8 #12     H81       5   1   1   5     0     -61.901    -0.869   0.284  -1.386   0.314
 H912 C9 #11     C8 #12     H82       5   1   1   5     0    -177.748    -0.001   0.284  -1.386   0.314
 H93  C9 #11     C8 #12     H81       5   1   1   5     0     177.232    -0.001   0.284  -1.386   0.314
 H93  C9 #11     C8 #12     H82       5   1   1   5     0      61.384    -0.858   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.2948


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.179    12.751    36.206   -23.455     2.341    -3.914

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.824   -0.133    0.126   -0.259  -20.736  3.807  0.133 
 O2 #3      O1 #2       4.160   -0.047    0.011   -0.058   15.176  3.590  0.076 
 C3 #6      O1 #2       3.739   -0.068    0.076   -0.144   -2.047  3.771  0.068 
 C4 #7      O2 #3       3.525   -0.049    0.175   -0.224   -4.302  3.795  0.069 
 C4 #7      O3 #4       3.605   -0.061    0.132   -0.193   -4.207  3.795  0.069 
 C5 #8      S1 #1       3.037    1.725    3.307   -1.582   -4.132  3.990  0.135 
 C5 #8      O2 #3       3.366    0.018    0.331   -0.313    2.970  3.823  0.068 
 C5 #8      O3 #4       4.340   -0.046    0.013   -0.059    2.311  3.823  0.068 
 C6 #9      O2 #3       2.803    1.417    2.434   -1.017    2.667  3.823  0.068 
 C6 #9      O3 #4       3.858   -0.068    0.061   -0.129    1.947  3.823  0.068 
 C6 #9      C3 #6       3.050    0.733    1.470   -0.737   -0.397  3.961  0.068 
 C7 #10     O1 #2       2.637    2.427    3.795   -1.368    0.000  3.771  0.068 
 C7 #10     O2 #3       3.793   -0.069    0.070   -0.139    0.000  3.795  0.069 
 C7 #10     O3 #4       3.188    0.150    0.579   -0.429    0.000  3.795  0.069 
 C9 #11     S1 #1       3.376    0.203    0.972   -0.770    0.000  3.968  0.135 
 C9 #11     O2 #3       3.409   -0.015    0.263   -0.278    0.000  3.795  0.069 
 C9 #11     O3 #4       3.864   -0.068    0.055   -0.123    0.000  3.795  0.069 
 C9 #11     C4 #7       3.940   -0.068    0.067   -0.135    0.000  3.938  0.068 
 C9 #11     C5 #8       4.513   -0.045    0.012   -0.058    0.000  3.961  0.068 
 C8 #12     O2 #3       2.988    0.534    1.185   -0.651    0.000  3.795  0.069 
 C8 #12     O3 #4       3.740   -0.069    0.083   -0.152    0.000  3.795  0.069 
 C8 #12     C1 #5       3.896   -0.068    0.078   -0.145    0.000  3.938  0.068 
 C8 #12     C5 #8       3.055    0.717    1.446   -0.729    0.000  3.961  0.068 
 C8 #12     C6 #9       3.832   -0.065    0.103   -0.168    0.000  3.961  0.068 
 C8 #12     C7 #10      3.850   -0.067    0.090   -0.157    0.000  3.938  0.068 
 H1 #13     O1 #2       3.162   -0.031    0.067   -0.098    0.000  3.325  0.035 
 H1 #13     O2 #3       3.208   -0.031    0.064   -0.095    0.000  3.368  0.034 
 H1 #13     O3 #4       2.878    0.045    0.237   -0.192    0.000  3.368  0.034 
 H1 #13     C3 #6       3.640   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H1 #13     C4 #7       3.346   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H1 #13     C5 #8       3.386   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H3 #14     O2 #3       3.478   -0.033    0.023   -0.056    0.000  3.368  0.034 
 H3 #14     O3 #4       2.608    0.344    0.705   -0.362    0.000  3.368  0.034 
 H3 #14     C1 #5       3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H3 #14     C5 #8       3.464   -0.025    0.050   -0.075    0.000  3.633  0.027 
 H3 #14     C7 #10      2.706    0.422    0.778   -0.356    0.000  3.599  0.028 
 H3 #14     C9 #11      2.686    0.465    0.838   -0.373    0.000  3.599  0.028 
 H4 #15     S1 #1       3.645   -0.054    0.054   -0.108    0.000  3.643  0.054 
 H4 #15     O1 #2       3.090   -0.025    0.089   -0.114    0.000  3.325  0.035 
 H4 #15     C1 #5       3.323   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H4 #15     C6 #9       3.346   -0.017    0.077   -0.094    0.000  3.633  0.027 
 H4 #15     C8 #12      2.981    0.085    0.276   -0.191    0.000  3.599  0.028 
 H4 #15     H3 #14      2.517    0.037    0.164   -0.127    0.000  2.970  0.022 
 H5 #16     S1 #1       3.595   -0.054    0.064   -0.118    9.927  3.643  0.054 
 H5 #16     O2 #3       3.585   -0.030    0.015   -0.046   -5.938  3.368  0.034 
 H5 #16     C1 #5       3.336   -0.019    0.073   -0.092    1.473  3.599  0.028 
 H5 #16     C3 #6       2.904    0.143    0.369   -0.226    0.887  3.599  0.028 
 H5 #16     C7 #10      3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H5 #16     C8 #12      2.864    0.182    0.429   -0.247    0.000  3.599  0.028 
 H5 #16     H4 #15      2.680   -0.007    0.078   -0.084    0.000  2.970  0.022 
 H6 #17     S1 #1       2.927    0.300    0.749   -0.449    9.117  3.643  0.054 
 H6 #17     O2 #3       2.586    0.390    0.772   -0.382   -8.190  3.368  0.034 
 H6 #17     C3 #6       3.684   -0.027    0.021   -0.048    0.936  3.599  0.028 
 H6 #17     C4 #7       3.330   -0.019    0.074   -0.093    0.700  3.599  0.028 
 H6 #17     C7 #10      3.413   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H6 #17     H1 #13      2.684   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H6 #17     H5 #16      2.638    0.001    0.094   -0.093    0.927  2.970  0.022 
 H71 #18    S1 #1       2.811    0.569    1.151   -0.582    0.000  3.643  0.054 
 H71 #18    O3 #4       2.879    0.045    0.236   -0.191    0.000  3.368  0.034 
 H71 #18    C3 #6       2.629    0.610    1.039   -0.428    0.000  3.599  0.028 
 H71 #18    C5 #8       3.393   -0.021    0.065   -0.086    0.000  3.633  0.027 
 H71 #18    C6 #9       3.387   -0.020    0.066   -0.087    0.000  3.633  0.027 
 H71 #18    H1 #13      2.690   -0.008    0.074   -0.082    0.000  2.970  0.022 
 H71 #18    H3 #14      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H71 #18    H4 #15      2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H72 #19    S1 #1       3.631   -0.054    0.057   -0.111    0.000  3.643  0.054 
 H72 #19    O1 #2       2.453    0.680    1.186   -0.506    0.000  3.325  0.035 
 H72 #19    C3 #6       3.435   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H72 #19    C5 #8       2.734    0.410    0.756   -0.346    0.000  3.633  0.027 
 H72 #19    C6 #9       2.734    0.410    0.756   -0.346    0.000  3.633  0.027 
 H72 #19    H1 #13      2.659   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H72 #19    H4 #15      2.577    0.016    0.124   -0.109    0.000  2.970  0.022 
 H91 #20    C3 #6       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H912 #21   S1 #1       3.796   -0.051    0.032   -0.083    0.000  3.643  0.054 
 H912 #21   C3 #6       2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H912 #21   H3 #14      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H93 #22    S1 #1       3.021    0.160    0.526   -0.366    0.000  3.643  0.054 
 H93 #22    O2 #3       2.841    0.067    0.276   -0.209    0.000  3.368  0.034 
 H93 #22    O3 #4       3.357   -0.034    0.036   -0.070    0.000  3.368  0.034 
 H93 #22    C3 #6       2.821    0.233    0.505   -0.272    0.000  3.599  0.028 
 H93 #22    H3 #14      3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H81 #23    S1 #1       3.754   -0.052    0.037   -0.089    0.000  3.643  0.054 
 H81 #23    C4 #7       2.767    0.311    0.620   -0.309    0.000  3.599  0.028 
 H81 #23    C5 #8       3.283   -0.009    0.097   -0.106    0.000  3.633  0.027 
 H81 #23    H3 #14      2.573    0.017    0.127   -0.110    0.000  2.970  0.022 
 H81 #23    H4 #15      2.732   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H81 #23    H5 #16      2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H81 #23    H91 #20     2.453    0.069    0.219   -0.149    0.000  2.970  0.022 
 H81 #23    H912 #21    2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H81 #23    H93 #22     3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H82 #24    S1 #1       2.956    0.250    0.672   -0.422    0.000  3.643  0.054 
 H82 #24    O2 #3       2.650    0.270    0.597   -0.327    0.000  3.368  0.034 
 H82 #24    C4 #7       2.939    0.114    0.324   -0.209    0.000  3.599  0.028 
 H82 #24    C5 #8       2.817    0.270    0.555   -0.286    0.000  3.633  0.027 
 H82 #24    C6 #9       3.491   -0.026    0.046   -0.071    0.000  3.633  0.027 
 H82 #24    H3 #14      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H82 #24    H5 #16      2.365    0.139    0.328   -0.189    0.000  2.970  0.022 
 H82 #24    H91 #20     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H82 #24    H912 #21    3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H82 #24    H93 #22     2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUVFOO
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    C1 #3        41    C2 #4         1
 N1 #5        34    C3 #6         1    S1 #7        15    S2 #8        15
 C4 #9         1    C5 #10        1    C6 #11        3    O3 #12        7
 O4 #13        6    H1 #14        5    H2 #15       36    H3 #16       36
 H4 #17       36    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   C1 #3       CO2M   C2 #4       CR  
 N1 #5       NR+    C3 #6       CR     S1 #7       S      S2 #8       S   
 C4 #9       CR     C5 #10      CR     C6 #11      COO    O3 #12      O=CO
 O4 #13      OC=O   H1 #14      HC     H2 #15      HNR+   H3 #16      HNR+
 H4 #17      HNR+   H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    C1 #3      0.906    C2 #4      0.397
 N1 #5     -0.853    C3 #6      0.230    S1 #7     -0.230    S2 #8     -0.230
 C4 #9      0.230    C5 #10     0.061    C6 #11     0.659    O3 #12    -0.570
 O4 #13    -0.650    H1 #14     0.000    H2 #15     0.450    H3 #16     0.450
 H4 #17     0.450    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    C1 #3      0.000    C2 #4      0.000
 N1 #5      1.000    C3 #6      0.000    S1 #7      0.000    S2 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    O3 #12     0.000
 O4 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -43.92628
 
 Bond Stretching          2.05559
 Angle Bending            9.84165
 Out-of-Plane Bending     0.09005
 Stretch-Bend            -0.17421
 Bond Torsion
     Rotatable Bonds     -5.64385
     Ring Bonds           0.00000
     Total Torsion       -5.64385
 Nonbonded
     vdW Repulsion       37.37138
     vdW Attraction     -22.48007
     Net vdW             14.89131
 Electrostatic          -64.98681
 
     RMS gradient =  1.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #3         32   41     0      1.248    1.261   -0.013     0.117     9.756
 O2 #2      C1 #3         32   41     0      1.275    1.261    0.014     0.143     9.756
 C1 #3      C2 #4         41    1     0      1.552    1.510    0.042     0.456     3.830
 C2 #4      N1 #5          1   34     0      1.524    1.480    0.044     0.492     3.844
 C2 #4      C3 #6          1    1     0      1.523    1.508    0.015     0.071     4.258
 C2 #4      H1 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 N1 #5      H2 #15        34   36     0      1.025    1.028   -0.003     0.004     6.163
 N1 #5      H3 #16        34   36     0      1.052    1.028    0.024     0.241     6.163
 N1 #5      H4 #17        34   36     0      1.018    1.028   -0.010     0.048     6.163
 C3 #6      S1 #7          1   15     0      1.834    1.805    0.029     0.161     2.893
 C3 #6      H5 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H6 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 S1 #7      S2 #8         15   15     0      2.056    2.050    0.006     0.005     2.531
 S2 #8      C4 #9         15    1     0      1.837    1.805    0.032     0.196     2.893
 C4 #9      C5 #10         1    1     0      1.521    1.508    0.013     0.054     4.258
 C4 #9      H7 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      H8 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #10     C6 #11         1    3     0      1.502    1.492    0.010     0.028     4.190
 C5 #10     H9 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #10     H10 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #11     O3 #12         3    7     0      1.220    1.222   -0.002     0.005    12.950
 C6 #11     O4 #13         3    6     0      1.348    1.355   -0.007     0.021     5.801
 O4 #13     H11 #24        6   24     0      0.979    0.981   -0.002     0.001     7.403

      TOTAL BOND STRAIN ENERGY =     2.0556


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #3      O2    32   41   32    0     132.776    130.600      2.176      0.121      1.181
 O1   C1 #3      C2    32   41    1    0     118.194    114.689      3.505      0.318      1.209
 O2   C1 #3      C2    32   41    1    0     109.004    114.689     -5.685      0.891      1.209
 C1   C2 #4      N1    41    1   34    0     108.755    112.238     -3.483      0.286      1.048
 C1   C2 #4      C3    41    1    1    0     113.461     98.422     15.039      1.464      0.330
 C1   C2 #4      H1    41    1    5    0     107.060    108.904     -1.844      0.040      0.525
 N1   C2 #4      C3    34    1    1    0     111.496    106.493      5.003      0.624      1.179
 N1   C2 #4      H1    34    1    5    0     105.340    106.224     -0.884      0.015      0.872
 C3   C2 #4      H1     1    1    5    0     110.320    110.549     -0.229      0.001      0.636
 C2   N1 #5      H2     1   34   36    0     110.988    111.206     -0.218      0.001      0.576
 C2   N1 #5      H3     1   34   36    0     100.266    111.206    -10.940      1.627      0.576
 C2   N1 #5      H4     1   34   36    0     115.962    111.206      4.756      0.276      0.576
 H2   N1 #5      H3    36   34   36    0     104.191    107.787     -3.596      0.168      0.578
 H2   N1 #5      H4    36   34   36    0     114.075    107.787      6.288      0.479      0.578
 H3   N1 #5      H4    36   34   36    0     109.769    107.787      1.982      0.049      0.578
 C2   C3 #6      S1     1    1   15    0     111.717    107.397      4.320      0.295      0.743
 C2   C3 #6      H5     1    1    5    0     110.193    110.549     -0.356      0.002      0.636
 C2   C3 #6      H6     1    1    5    0     109.643    110.549     -0.906      0.012      0.636
 S1   C3 #6      H5    15    1    5    0     110.647    109.609      1.038      0.014      0.576
 S1   C3 #6      H6    15    1    5    0     107.118    109.609     -2.491      0.080      0.576
 H5   C3 #6      H6     5    1    5    0     107.377    108.836     -1.459      0.024      0.516
 C3   S1 #7      S2     1   15   15    0     102.457    100.316      2.141      0.136      1.377
 S1   S2 #8      C4    15   15    1    0     103.893    100.316      3.577      0.377      1.377
 S2   C4 #9      C5    15    1    1    0     113.786    107.397      6.389      0.635      0.743
 S2   C4 #9      H7    15    1    5    0     108.932    109.609     -0.677      0.006      0.576
 S2   C4 #9      H8    15    1    5    0     106.236    109.609     -3.373      0.147      0.576
 C5   C4 #9      H7     1    1    5    0     111.308    110.549      0.759      0.008      0.636
 C5   C4 #9      H8     1    1    5    0     109.943    110.549     -0.606      0.005      0.636
 H7   C4 #9      H8     5    1    5    0     106.247    108.836     -2.589      0.077      0.516
 C4   C5 #10     C6     1    1    3    0     109.966    107.517      2.449      0.100      0.777
 C4   C5 #10     H9     1    1    5    0     110.927    110.549      0.378      0.002      0.636
 C4   C5 #10     H10    1    1    5    0     110.916    110.549      0.367      0.002      0.636
 C6   C5 #10     H9     3    1    5    0     107.713    108.385     -0.672      0.006      0.650
 C6   C5 #10     H10    3    1    5    0     107.943    108.385     -0.442      0.003      0.650
 H9   C5 #10     H10    5    1    5    0     109.272    108.836      0.436      0.002      0.516
 C5   C6 #11     O3     1    3    7    0     127.330    124.410      2.920      0.172      0.938
 C5   C6 #11     O4     1    3    6    0     112.051    109.716      2.335      0.123      1.043
 O3   C6 #11     O4     7    3    6    0     120.555    124.425     -3.870      0.390      1.155
 C6   O4 #13     H11    3    6   24    0     103.933    111.948     -8.015      0.867      0.583

     TOTAL ANGLE STRAIN ENERGY =     9.8416


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #3      O2    32   41   32    0     132.776      2.176     -0.013     -0.045      0.652
 O2   C1 #3      O1    32   41   32    0     132.776      2.176      0.014      0.052      0.652
 O1   C1 #3      C2    32   41    1    0     118.194      3.505     -0.013     -0.106      0.943
 C2   C1 #3      O1     1   41   32    0     118.194      3.505      0.042      0.188      0.503
 O2   C1 #3      C2    32   41    1    0     109.004     -5.685      0.014     -0.195      0.943
 C2   C1 #3      O2     1   41   32    0     109.004     -5.685      0.042     -0.305      0.503
 C1   C2 #4      N1    41    1   34    0     108.755     -3.483      0.042     -0.111      0.300
 N1   C2 #4      C1    34    1   41    0     108.755     -3.483      0.044     -0.116      0.300
 C1   C2 #4      C3    41    1    1    0     113.461     15.039      0.042      0.082      0.051
 C3   C2 #4      C1     1    1   41    0     113.461     15.039      0.015      0.071      0.122
 C1   C2 #4      H1    41    1    5    0     107.060     -1.844      0.042     -0.023      0.118
 H1   C2 #4      C1     5    1   41    0     107.060     -1.844      0.003     -0.001      0.093
 N1   C2 #4      C3    34    1    1    0     111.496      5.003      0.044      0.241      0.436
 C3   C2 #4      N1     1    1   34    0     111.496      5.003      0.015      0.046      0.236
 N1   C2 #4      H1    34    1    5    0     105.340     -0.884      0.044     -0.033      0.342
 H1   C2 #4      N1     5    1   34    0     105.340     -0.884      0.003      0.000     -0.003
 C3   C2 #4      H1     1    1    5    0     110.320     -0.229      0.015     -0.002      0.227
 H1   C2 #4      C3     5    1    1    0     110.320     -0.229      0.003      0.000      0.070
 C2   N1 #5      H2     1   34   36    0     110.988     -0.218      0.044     -0.004      0.160
 H2   N1 #5      C2    36   34    1    0     110.988     -0.218     -0.003      0.000     -0.009
 C2   N1 #5      H3     1   34   36    0     100.266    -10.940      0.044     -0.194      0.160
 H3   N1 #5      C2    36   34    1    0     100.266    -10.940      0.024      0.006     -0.009
 C2   N1 #5      H4     1   34   36    0     115.962      4.756      0.044      0.084      0.160
 H4   N1 #5      C2    36   34    1    0     115.962      4.756     -0.010      0.001     -0.009
 H2   N1 #5      H3    36   34   36    0     104.191     -3.596     -0.003      0.002      0.087
 H3   N1 #5      H2    36   34   36    0     104.191     -3.596      0.024     -0.019      0.087
 H2   N1 #5      H4    36   34   36    0     114.075      6.288     -0.003     -0.004      0.087
 H4   N1 #5      H2    36   34   36    0     114.075      6.288     -0.010     -0.014      0.087
 H3   N1 #5      H4    36   34   36    0     109.769      1.982      0.024      0.010      0.087
 H4   N1 #5      H3    36   34   36    0     109.769      1.982     -0.010     -0.004      0.087
 C2   C3 #6      S1     1    1   15    0     111.717      4.320      0.015      0.023      0.139
 S1   C3 #6      C2    15    1    1    0     111.717      4.320      0.029      0.067      0.217
 C2   C3 #6      H5     1    1    5    0     110.193     -0.356      0.015     -0.003      0.227
 H5   C3 #6      C2     5    1    1    0     110.193     -0.356      0.001      0.000      0.070
 C2   C3 #6      H6     1    1    5    0     109.643     -0.906      0.015     -0.008      0.227
 H6   C3 #6      C2     5    1    1    0     109.643     -0.906      0.002      0.000      0.070
 S1   C3 #6      H5    15    1    5    0     110.647      1.038      0.029      0.019      0.255
 H5   C3 #6      S1     5    1   15    0     110.647      1.038      0.001      0.000      0.018
 S1   C3 #6      H6    15    1    5    0     107.118     -2.491      0.029     -0.046      0.255
 H6   C3 #6      S1     5    1   15    0     107.118     -2.491      0.002      0.000      0.018
 H5   C3 #6      H6     5    1    5    0     107.377     -1.459      0.001     -0.001      0.115
 H6   C3 #6      H5     5    1    5    0     107.377     -1.459      0.002     -0.001      0.115
 C3   S1 #7      S2     1   15   15    0     102.457      2.141      0.029      0.002      0.012
 S2   S1 #7      C3    15   15    1    0     102.457      2.141      0.006      0.007      0.238
 S1   S2 #8      C4    15   15    1    0     103.893      3.577      0.006      0.012      0.238
 C4   S2 #8      S1     1   15   15    0     103.893      3.577      0.032      0.003      0.012
 S2   C4 #9      C5    15    1    1    0     113.786      6.389      0.032      0.110      0.217
 C5   C4 #9      S2     1    1   15    0     113.786      6.389      0.013      0.030      0.139
 S2   C4 #9      H7    15    1    5    0     108.932     -0.677      0.032     -0.014      0.255
 H7   C4 #9      S2     5    1   15    0     108.932     -0.677      0.002      0.000      0.018
 S2   C4 #9      H8    15    1    5    0     106.236     -3.373      0.032     -0.068      0.255
 H8   C4 #9      S2     5    1   15    0     106.236     -3.373      0.003      0.000      0.018
 C5   C4 #9      H7     1    1    5    0     111.308      0.759      0.013      0.006      0.227
 H7   C4 #9      C5     5    1    1    0     111.308      0.759      0.002      0.000      0.070
 C5   C4 #9      H8     1    1    5    0     109.943     -0.606      0.013     -0.005      0.227
 H8   C4 #9      C5     5    1    1    0     109.943     -0.606      0.003      0.000      0.070
 H7   C4 #9      H8     5    1    5    0     106.247     -2.589      0.002     -0.001      0.115
 H8   C4 #9      H7     5    1    5    0     106.247     -2.589      0.003     -0.002      0.115
 C4   C5 #10     C6     1    1    3    0     109.966      2.449      0.013      0.017      0.211
 C6   C5 #10     C4     3    1    1    0     109.966      2.449      0.010      0.006      0.092
 C4   C5 #10     H9     1    1    5    0     110.927      0.378      0.013      0.003      0.227
 H9   C5 #10     C4     5    1    1    0     110.927      0.378      0.001      0.000      0.070
 C4   C5 #10     H10    1    1    5    0     110.916      0.367      0.013      0.003      0.227
 H10  C5 #10     C4     5    1    1    0     110.916      0.367      0.002      0.000      0.070
 C6   C5 #10     H9     3    1    5    0     107.713     -0.672      0.010     -0.003      0.157
 H9   C5 #10     C6     5    1    3    0     107.713     -0.672      0.001      0.000      0.115
 C6   C5 #10     H10    3    1    5    0     107.943     -0.442      0.010     -0.002      0.157
 H10  C5 #10     C6     5    1    3    0     107.943     -0.442      0.002      0.000      0.115
 H9   C5 #10     H10    5    1    5    0     109.272      0.436      0.001      0.000      0.115
 H10  C5 #10     H9     5    1    5    0     109.272      0.436      0.002      0.000      0.115
 C5   C6 #11     O3     1    3    7    0     127.330      2.920      0.010      0.011      0.154
 O3   C6 #11     C5     7    3    1    0     127.330      2.920     -0.002     -0.014      0.856
 C5   C6 #11     O4     1    3    6    0     112.051      2.335      0.010      0.019      0.338
 O4   C6 #11     C5     6    3    1    0     112.051      2.335     -0.007     -0.030      0.732
 O3   C6 #11     O4     7    3    6    0     120.555     -3.870     -0.002      0.013      0.578
 O4   C6 #11     O3     6    3    7    0     120.555     -3.870     -0.007      0.034      0.494
 C6   O4 #13     H11    3    6   24    0     103.933     -8.015     -0.007      0.030      0.215
 H11  O4 #13     C6    24    6    3    0     103.933     -8.015     -0.002      0.002      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1742


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #4         32 41 32  1        -1.852       0.013      0.178
 O1   C1   C2   O2 #2         32 41  1 32         1.542       0.009      0.178
 O2   C1   C2   O1 #1         32 41  1 32        -1.437       0.008      0.178
 C5   C6   O3   O4 #13         1  3  7  6        -2.723       0.023      0.141
 C5   C6   O4   O3 #12         1  3  6  7         2.336       0.017      0.141
 O3   C6   O4   C5 #10         7  3  6  1        -2.514       0.020      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0900


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #3      C2 #4      N1       32  41   1  34     0    -162.556     0.054   0.000   0.600   0.000
 O1   C1 #3      C2 #4      C3       32  41   1   1     0     -37.860     0.476   0.000   1.263   0.000
 O1   C1 #3      C2 #4      H1       32  41   1   5     0      84.089    -0.037   0.000   0.000  -0.106
 O2   C1 #3      C2 #4      N1       32  41   1  34     0      15.813     0.045   0.000   0.600   0.000
 O2   C1 #3      C2 #4      C3       32  41   1   1     0     140.509     0.511   0.000   1.263   0.000
 O2   C1 #3      C2 #4      H1       32  41   1   5     0     -97.542    -0.073   0.000   0.000  -0.106
 C1   C2 #4      N1 #5      H2       41   1  34  36     0      89.652     0.123   0.000   0.000   0.250
 C1   C2 #4      N1 #5      H3       41   1  34  36     0     -20.002     0.187   0.000   0.000   0.250
 C1   C2 #4      N1 #5      H4       41   1  34  36     0    -138.069     0.198   0.000   0.000   0.250
 C1   C2 #4      C3 #6      S1       41   1   1  15     0     -70.565     0.022   0.000   0.000   0.300
 C1   C2 #4      C3 #6      H5       41   1   1   5     0      52.864    -0.005   0.000   0.000  -0.141
 C1   C2 #4      C3 #6      H6       41   1   1   5     0     170.844    -0.008   0.000   0.000  -0.141
 C2   C3 #6      S1 #7      S2        1   1  15  15     0     144.271     0.279  -1.438   0.263   0.501
 N1   C2 #4      C3 #6      S1       34   1   1  15     0      52.639     0.011   0.000   0.000   0.300
 N1   C2 #4      C3 #6      H5       34   1   1   5     0     176.068     0.001   0.692  -0.530   0.278
 N1   C2 #4      C3 #6      H6       34   1   1   5     0     -65.953     0.052   0.692  -0.530   0.278
 C3   C2 #4      N1 #5      H2        1   1  34  36     0     -36.194     0.064   0.000   0.000   0.187
 C3   C2 #4      N1 #5      H3        1   1  34  36     0    -145.847     0.114   0.000   0.000   0.187
 C3   C2 #4      N1 #5      H4        1   1  34  36     0      96.086     0.123   0.000   0.000   0.187
 C3   S1 #7      S2 #8      C4        1  15  15   1     0     -74.961    -8.680  -1.663  -8.408   1.433
 S1   C3 #6      C2 #4      H1       15   1   1   5     0     169.320     0.016   1.142  -0.644   0.367
 S1   S2 #8      C4 #9      C5       15  15   1   1     0     -58.158    -0.907  -1.438   0.263   0.501
 S1   S2 #8      C4 #9      H7       15  15   1   5     0      66.662     0.827   1.555  -0.323   0.456
 S1   S2 #8      C4 #9      H8       15  15   1   5     0    -179.262     0.000   1.555  -0.323   0.456
 S2   S1 #7      C3 #6      H5       15  15   1   5     0      21.100     1.791   1.555  -0.323   0.456
 S2   S1 #7      C3 #6      H6       15  15   1   5     0     -95.644     0.676   1.555  -0.323   0.456
 S2   C4 #9      C5 #10     C6       15   1   1   3     0    -176.109     0.003   0.000   0.000   0.300
 S2   C4 #9      C5 #10     H9       15   1   1   5     0      64.846     0.292   1.142  -0.644   0.367
 S2   C4 #9      C5 #10     H10      15   1   1   5     0     -56.785     0.436   1.142  -0.644   0.367
 C4   C5 #10     C6 #11     O3        1   1   3   7     0      15.775     1.092   0.825   0.139   0.325
 C4   C5 #10     C6 #11     O4        1   1   3   6     0    -167.163     0.004  -0.117  -0.333   0.202
 C5   C6 #11     O4 #13     H11       1   3   6  24     0     175.624     0.021  -1.166   5.078  -0.545
 C6   C5 #10     C4 #9      H7        3   1   1   5     0      60.353    -0.148  -0.256   0.058   0.000
 C6   C5 #10     C4 #9      H8        3   1   1   5     0     -57.099    -0.157  -0.256   0.058   0.000
 O3   C6 #11     C5 #10     H9        7   3   1   5     0     136.770    -0.318   0.659  -1.407   0.308
 O3   C6 #11     C5 #10     H10       7   3   1   5     0    -105.350    -0.801   0.659  -1.407   0.308
 O3   C6 #11     O4 #13     H11       7   3   6  24     0      -7.088     1.693   1.662   6.152  -0.058
 O4   C6 #11     C5 #10     H9        6   3   1   5     0     -46.168    -0.283   0.000  -0.624   0.330
 O4   C6 #11     C5 #10     H10       6   3   1   5     0      71.712    -0.532   0.000  -0.624   0.330
 H1   C2 #4      N1 #5      H2        5   1  34  36     0    -155.866     0.090   0.000   0.000   0.259
 H1   C2 #4      N1 #5      H3        5   1  34  36     0      94.480     0.160   0.000   0.000   0.259
 H1   C2 #4      N1 #5      H4        5   1  34  36     0     -23.587     0.172   0.000   0.000   0.259
 H1   C2 #4      C3 #6      H5        5   1   1   5     0     -67.251    -0.971   0.284  -1.386   0.314
 H1   C2 #4      C3 #6      H6        5   1   1   5     0      50.728    -0.581   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H9        5   1   1   5     0     -58.692    -0.796   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H10       5   1   1   5     0     179.677     0.000   0.284  -1.386   0.314
 H8   C4 #9      C5 #10     H9        5   1   1   5     0    -176.144    -0.003   0.284  -1.386   0.314
 H8   C4 #9      C5 #10     H10       5   1   1   5     0      62.225    -0.876   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -5.6439


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -55.739    14.891    37.371   -22.480   -64.987    -5.644

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      O1 #1       3.640   -0.069    0.111   -0.180   51.813  3.767  0.072 
 N1 #5      O2 #2       2.496    4.463    6.510   -2.047   75.106  3.767  0.072 
 C3 #6      O1 #1       2.879    0.920    1.746   -0.826  -17.599  3.795  0.069 
 C3 #6      O2 #2       3.555   -0.054    0.157   -0.212  -14.302  3.795  0.069 
 S1 #7      O1 #1       3.653   -0.021    0.468   -0.489   18.562  4.075  0.120 
 S1 #7      O2 #2       4.024   -0.120    0.141   -0.261   16.871  4.075  0.120 
 S1 #7      C1 #3       3.357    0.775    1.881   -1.105  -15.234  4.198  0.129 
 S1 #7      N1 #5       3.099    2.232    3.989   -1.757   15.519  4.162  0.130 
 S2 #8      O1 #1       4.349   -0.105    0.052   -0.157   15.626  4.075  0.120 
 S2 #8      C1 #3       4.619   -0.101    0.037   -0.138  -14.820  4.198  0.129 
 S2 #8      C2 #4       4.326   -0.122    0.082   -0.205   -5.197  4.180  0.128 
 S2 #8      N1 #5       5.041   -0.063    0.010   -0.074   12.798  4.162  0.130 
 C4 #9      O1 #1       3.537   -0.051    0.167   -0.219  -19.164  3.795  0.069 
 C4 #9      C1 #3       4.230   -0.059    0.029   -0.088   16.169  3.961  0.068 
 C4 #9      C2 #4       4.535   -0.043    0.011   -0.054    6.614  3.938  0.068 
 C4 #9      C3 #6       3.618   -0.040    0.196   -0.235    3.592  3.938  0.068 
 C5 #10     O1 #1       3.564   -0.056    0.152   -0.208   -5.044  3.795  0.069 
 C5 #10     C1 #3       4.147   -0.063    0.038   -0.100    4.373  3.961  0.068 
 C5 #10     C3 #6       4.273   -0.056    0.023   -0.079    1.078  3.938  0.068 
 C5 #10     S1 #7       3.414    0.521    1.475   -0.955   -1.009  4.180  0.128 
 C6 #11     O1 #1       3.845   -0.068    0.063   -0.131  -50.563  3.823  0.068 
 C6 #11     S1 #7       4.793   -0.085    0.023   -0.108  -10.393  4.198  0.129 
 C6 #11     S2 #8       4.153   -0.129    0.148   -0.278   -8.980  4.198  0.129 
 O3 #12     S2 #8       4.634   -0.073    0.019   -0.091    9.294  4.040  0.113 
 O3 #12     C4 #9       2.818    1.000    1.843   -0.843  -11.386  3.747  0.067 
 O4 #13     C4 #9       3.671   -0.066    0.095   -0.162  -10.006  3.771  0.068 
 H1 #14     O1 #1       2.853    0.059    0.262   -0.203    0.000  3.368  0.034 
 H1 #14     O2 #2       2.850    0.061    0.265   -0.204    0.000  3.368  0.034 
 H1 #14     S1 #7       3.751   -0.040    0.080   -0.121    0.000  3.929  0.044 
 H2 #15     C1 #3       2.962   -0.007    0.125   -0.132   33.712  3.299  0.033 
 H2 #15     C3 #6       2.595    0.231    0.531   -0.300    9.745  3.276  0.033 
 H2 #15     S1 #7       2.525   -0.010    0.105   -0.115  -13.346  2.793  0.030 
 H2 #15     H1 #14      2.939   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H3 #16     O2 #2       1.775    0.551    0.888   -0.337  -73.712  2.494  0.019 
 H3 #16     C1 #3       2.293    1.247    1.931   -0.685   43.330  3.299  0.033 
 H3 #16     C3 #6       3.265   -0.033    0.034   -0.068    7.776  3.276  0.033 
 H3 #16     H1 #14      2.523   -0.007    0.075   -0.082    0.000  2.792  0.021 
 H4 #17     C1 #3       3.331   -0.033    0.029   -0.061   30.034  3.299  0.033 
 H4 #17     C3 #6       3.084   -0.027    0.071   -0.098    8.225  3.276  0.033 
 H4 #17     H1 #14      2.299    0.072    0.222   -0.149    0.000  2.792  0.021 
 H5 #18     O1 #1       2.590    0.379    0.757   -0.378    0.000  3.368  0.034 
 H5 #18     C1 #3       2.768    0.345    0.665   -0.319    0.000  3.633  0.027 
 H5 #18     N1 #5       3.467   -0.029    0.042   -0.071    0.000  3.563  0.030 
 H5 #18     S2 #8       2.887    0.901    1.555   -0.654    0.000  3.929  0.044 
 H5 #18     C4 #9       3.107    0.025    0.171   -0.146    0.000  3.599  0.028 
 H5 #18     H1 #14      2.550    0.024    0.141   -0.116    0.000  2.970  0.022 
 H6 #19     C1 #3       3.506   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H6 #19     N1 #5       2.808    0.226    0.505   -0.278    0.000  3.563  0.030 
 H6 #19     S2 #8       3.506   -0.004    0.183   -0.187    0.000  3.929  0.044 
 H6 #19     H1 #14      2.438    0.079    0.235   -0.156    0.000  2.970  0.022 
 H6 #19     H2 #15      2.896   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H7 #20     O1 #1       2.790    0.104    0.338   -0.234    0.000  3.368  0.034 
 H7 #20     C1 #3       3.659   -0.027    0.025   -0.052    0.000  3.633  0.027 
 H7 #20     C3 #6       3.219   -0.004    0.113   -0.116    0.000  3.599  0.028 
 H7 #20     S1 #7       3.260    0.130    0.429   -0.299    0.000  3.929  0.044 
 H7 #20     C6 #11      2.743    0.392    0.730   -0.339    0.000  3.633  0.027 
 H7 #20     O3 #12      2.877    0.013    0.183   -0.170    0.000  3.280  0.036 
 H7 #20     H5 #18      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H8 #21     S1 #7       4.030   -0.043    0.032   -0.075    0.000  3.929  0.044 
 H8 #21     C6 #11      2.697    0.489    0.866   -0.378    0.000  3.633  0.027 
 H8 #21     O3 #12      2.650    0.180    0.469   -0.289    0.000  3.280  0.036 
 H9 #22     O1 #1       2.957    0.012    0.173   -0.161    0.000  3.368  0.034 
 H9 #22     C1 #3       3.298   -0.011    0.092   -0.103    0.000  3.633  0.027 
 H9 #22     C3 #6       3.776   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H9 #22     S1 #7       2.944    0.703    1.280   -0.577    0.000  3.929  0.044 
 H9 #22     S2 #8       3.074    0.381    0.818   -0.437    0.000  3.929  0.044 
 H9 #22     O3 #12      3.182   -0.035    0.053   -0.088    0.000  3.280  0.036 
 H9 #22     O4 #13      2.515    0.492    0.923   -0.431    0.000  3.325  0.035 
 H9 #22     H7 #20      2.518    0.036    0.163   -0.126    0.000  2.970  0.022 
 H9 #22     H8 #21      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #23    S1 #7       3.750   -0.040    0.080   -0.121    0.000  3.929  0.044 
 H10 #23    S2 #8       3.005    0.533    1.039   -0.506    0.000  3.929  0.044 
 H10 #23    O3 #12      3.035   -0.024    0.096   -0.120    0.000  3.280  0.036 
 H10 #23    O4 #13      2.707    0.152    0.420   -0.268    0.000  3.325  0.035 
 H10 #23    H7 #20      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #23    H8 #21      2.521    0.035    0.161   -0.125    0.000  2.970  0.022 
 H11 #24    C5 #10      3.177   -0.032    0.049   -0.081    2.354  3.276  0.033 
 H11 #24    O3 #12      2.210   -0.007    0.067   -0.073  -31.413  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUVGAB

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4         6
 O4 #5         6    C1 #6         1    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        1    C6 #11        1    H1 #12       24
 H3 #13       21    H4 #14       21    H21 #15       5    H22 #16       5
 H31 #17       5    H32 #18       5    H51 #19       5    H52 #20       5
 H53 #21       5    H61 #22       5    H62 #23       5    H63 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    O1 #2       OPO    O2 #3       OP     O3 #4       OR  
 O4 #5       OR     C1 #6       CR     C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      CR     C6 #11      CR     H1 #12      HOP 
 H3 #13      HOR    H4 #14      HOR    H21 #15     HC     H22 #16     HC  
 H31 #17     HC     H32 #18     HC     H51 #19     HC     H52 #20     HC  
 H53 #21     HC     H61 #22     HC     H62 #23     HC     H63 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.971    O1 #2     -0.771    O2 #3     -0.700    O3 #4     -0.680
 O4 #5     -0.680    C1 #6      0.280    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.280    C5 #10     0.000    C6 #11     0.000    H1 #12     0.500
 H3 #13     0.400    H4 #14     0.400    H21 #15    0.000    H22 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000    H61 #22    0.000    H62 #23    0.000    H63 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H21 #15    0.000    H22 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000    H61 #22    0.000    H62 #23    0.000    H63 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     78.85250
 
 Bond Stretching          1.57979
 Angle Bending           12.49731
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.48799
 Bond Torsion
     Rotatable Bonds     -3.47291
     Ring Bonds           6.18960
     Total Torsion        2.71668
 Nonbonded
     vdW Repulsion       25.19179
     vdW Attraction     -18.88333
     Net vdW              6.30847
 Electrostatic           56.23825
 
     RMS gradient =  1.98E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.617    1.630   -0.013     0.061     5.243
 P1 #1      O2 #3         25   32     0      1.496    1.510   -0.014     0.120     8.296
 P1 #1      C1 #6         25    1     0      1.817    1.810    0.007     0.010     2.980
 P1 #1      C4 #9         25    1     0      1.817    1.810    0.007     0.011     2.980
 O1 #2      H1 #12         6   24     0      0.980    0.981   -0.001     0.000     7.403
 O3 #4      C1 #6          6    1     0      1.440    1.418    0.022     0.169     5.047
 O3 #4      H3 #13         6   21     0      0.982    0.972    0.010     0.054     7.794
 O4 #5      C4 #9          6    1     0      1.437    1.418    0.019     0.132     5.047
 O4 #5      H4 #14         6   21     0      0.980    0.972    0.008     0.039     7.794
 C1 #6      C2 #7          1    1     0      1.541    1.508    0.033     0.310     4.258
 C1 #6      C5 #10         1    1     0      1.515    1.508    0.007     0.015     4.258
 C2 #7      C3 #8          1    1     0      1.542    1.508    0.034     0.334     4.258
 C2 #7      H21 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #7      H22 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #8      C4 #9          1    1     0      1.540    1.508    0.032     0.289     4.258
 C3 #8      H31 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #8      H32 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      C6 #11         1    1     0      1.516    1.508    0.008     0.018     4.258
 C5 #10     H51 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #10     H52 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #10     H53 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #11     H61 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #11     H62 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #11     H63 #24        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.5798


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     112.829    109.688      3.141      0.317      1.501
 O1   P1 #1      C1     6   25    1    0     104.079     98.288      5.791      0.984      1.394
 O1   P1 #1      C4     6   25    1    0     107.454     98.288      9.166      2.403      1.394
 O2   P1 #1      C1    32   25    1    0     119.297    107.891     11.406      3.113      1.186
 O2   P1 #1      C4    32   25    1    0     114.647    107.891      6.756      1.131      1.186
 C1   P1 #1      C4     1   25    1    0      96.757     99.158     -2.401      0.138      1.072
 P1   O1 #2      H1    25    6   24    0     113.154    118.533     -5.379      0.399      0.607
 C1   O3 #4      H3     1    6   21    0     106.607    106.503      0.104      0.000      0.793
 C4   O4 #5      H4     1    6   21    0     107.334    106.503      0.831      0.012      0.793
 P1   C1 #6      O3    25    1    6    0     107.453    103.598      3.855      0.371      1.171
 P1   C1 #6      C2    25    1    1    0     104.724    112.356     -7.632      1.080      0.803
 P1   C1 #6      C5    25    1    1    0     114.756    112.356      2.400      0.100      0.803
 O3   C1 #6      C2     6    1    1    0     108.361    108.133      0.228      0.001      0.992
 O3   C1 #6      C5     6    1    1    0     108.452    108.133      0.319      0.002      0.992
 C2   C1 #6      C5     1    1    1    0     112.802    109.608      3.194      0.186      0.851
 C1   C2 #7      C3     1    1    1    0     106.733    109.608     -2.875      0.157      0.851
 C1   C2 #7      H21    1    1    5    0     111.763    110.549      1.214      0.020      0.636
 C1   C2 #7      H22    1    1    5    0     110.486    110.549     -0.063      0.000      0.636
 C3   C2 #7      H21    1    1    5    0     110.187    110.549     -0.362      0.002      0.636
 C3   C2 #7      H22    1    1    5    0     109.087    110.549     -1.462      0.030      0.636
 H21  C2 #7      H22    5    1    5    0     108.552    108.836     -0.284      0.001      0.516
 C2   C3 #8      C4     1    1    1    0     106.585    109.608     -3.023      0.174      0.851
 C2   C3 #8      H31    1    1    5    0     109.145    110.549     -1.404      0.028      0.636
 C2   C3 #8      H32    1    1    5    0     110.167    110.549     -0.382      0.002      0.636
 C4   C3 #8      H31    1    1    5    0     110.518    110.549     -0.031      0.000      0.636
 C4   C3 #8      H32    1    1    5    0     111.763    110.549      1.214      0.020      0.636
 H31  C3 #8      H32    5    1    5    0     108.630    108.836     -0.206      0.000      0.516
 P1   C4 #9      O4    25    1    6    0     106.717    103.598      3.119      0.244      1.171
 P1   C4 #9      C3    25    1    1    0     104.689    112.356     -7.667      1.090      0.803
 P1   C4 #9      C6    25    1    1    0     115.409    112.356      3.053      0.161      0.803
 O4   C4 #9      C3     6    1    1    0     108.690    108.133      0.557      0.007      0.992
 O4   C4 #9      C6     6    1    1    0     108.125    108.133     -0.008      0.000      0.992
 C3   C4 #9      C6     1    1    1    0     112.885    109.608      3.277      0.196      0.851
 C1   C5 #10     H51    1    1    5    0     110.323    110.549     -0.226      0.001      0.636
 C1   C5 #10     H52    1    1    5    0     111.355    110.549      0.806      0.009      0.636
 C1   C5 #10     H53    1    1    5    0     111.153    110.549      0.604      0.005      0.636
 H51  C5 #10     H52    5    1    5    0     107.868    108.836     -0.968      0.011      0.516
 H51  C5 #10     H53    5    1    5    0     107.058    108.836     -1.778      0.036      0.516
 H52  C5 #10     H53    5    1    5    0     108.931    108.836      0.095      0.000      0.516
 C4   C6 #11     H61    1    1    5    0     111.091    110.549      0.542      0.004      0.636
 C4   C6 #11     H62    1    1    5    0     110.328    110.549     -0.221      0.001      0.636
 C4   C6 #11     H63    1    1    5    0     111.552    110.549      1.003      0.014      0.636
 H61  C6 #11     H62    5    1    5    0     107.061    108.836     -1.775      0.036      0.516
 H61  C6 #11     H63    5    1    5    0     108.765    108.836     -0.071      0.000      0.516
 H62  C6 #11     H63    5    1    5    0     107.884    108.836     -0.952      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.4973


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     112.829      3.141     -0.013     -0.030      0.300
 O2   P1 #1      O1    32   25    6    0     112.829      3.141     -0.014     -0.033      0.300
 O1   P1 #1      C1     6   25    1    0     104.079      5.791     -0.013     -0.055      0.300
 C1   P1 #1      O1     1   25    6    0     104.079      5.791      0.007      0.030      0.300
 O1   P1 #1      C4     6   25    1    0     107.454      9.166     -0.013     -0.087      0.300
 C4   P1 #1      O1     1   25    6    0     107.454      9.166      0.007      0.050      0.300
 O2   P1 #1      C1    32   25    1    0     119.297     11.406     -0.014     -0.120      0.300
 C1   P1 #1      O2     1   25   32    0     119.297     11.406      0.007      0.058      0.300
 O2   P1 #1      C4    32   25    1    0     114.647      6.756     -0.014     -0.071      0.300
 C4   P1 #1      O2     1   25   32    0     114.647      6.756      0.007      0.037      0.300
 C1   P1 #1      C4     1   25    1    0      96.757     -2.401      0.007     -0.012      0.300
 C4   P1 #1      C1     1   25    1    0      96.757     -2.401      0.007     -0.013      0.300
 P1   O1 #2      H1    25    6   24    0     113.154     -5.379     -0.013      0.060      0.350
 H1   O1 #2      P1    24    6   25    0     113.154     -5.379     -0.001      0.001      0.050
 C1   O3 #4      H3     1    6   21    0     106.607      0.104      0.022      0.001      0.256
 H3   O3 #4      C1    21    6    1    0     106.607      0.104      0.010      0.000      0.143
 C4   O4 #5      H4     1    6   21    0     107.334      0.831      0.019      0.010      0.256
 H4   O4 #5      C4    21    6    1    0     107.334      0.831      0.008      0.002      0.143
 P1   C1 #6      O3    25    1    6    0     107.453      3.855      0.007      0.033      0.500
 O3   C1 #6      P1     6    1   25    0     107.453      3.855      0.022      0.064      0.300
 P1   C1 #6      C2    25    1    1    0     104.724     -7.632      0.007     -0.065      0.500
 C2   C1 #6      P1     1    1   25    0     104.724     -7.632      0.033     -0.189      0.300
 P1   C1 #6      C5    25    1    1    0     114.756      2.400      0.007      0.020      0.500
 C5   C1 #6      P1     1    1   25    0     114.756      2.400      0.007      0.013      0.300
 O3   C1 #6      C2     6    1    1    0     108.361      0.228      0.022      0.005      0.417
 C2   C1 #6      O3     1    1    6    0     108.361      0.228      0.033      0.003      0.173
 O3   C1 #6      C5     6    1    1    0     108.452      0.319      0.022      0.007      0.417
 C5   C1 #6      O3     1    1    6    0     108.452      0.319      0.007      0.001      0.173
 C2   C1 #6      C5     1    1    1    0     112.802      3.194      0.033      0.054      0.206
 C5   C1 #6      C2     1    1    1    0     112.802      3.194      0.007      0.012      0.206
 C1   C2 #7      C3     1    1    1    0     106.733     -2.875      0.033     -0.049      0.206
 C3   C2 #7      C1     1    1    1    0     106.733     -2.875      0.034     -0.051      0.206
 C1   C2 #7      H21    1    1    5    0     111.763      1.214      0.033      0.023      0.227
 H21  C2 #7      C1     5    1    1    0     111.763      1.214      0.002      0.000      0.070
 C1   C2 #7      H22    1    1    5    0     110.486     -0.063      0.033     -0.001      0.227
 H22  C2 #7      C1     5    1    1    0     110.486     -0.063      0.003      0.000      0.070
 C3   C2 #7      H21    1    1    5    0     110.187     -0.362      0.034     -0.007      0.227
 H21  C2 #7      C3     5    1    1    0     110.187     -0.362      0.002      0.000      0.070
 C3   C2 #7      H22    1    1    5    0     109.087     -1.462      0.034     -0.028      0.227
 H22  C2 #7      C3     5    1    1    0     109.087     -1.462      0.003     -0.001      0.070
 H21  C2 #7      H22    5    1    5    0     108.552     -0.284      0.002      0.000      0.115
 H22  C2 #7      H21    5    1    5    0     108.552     -0.284      0.003      0.000      0.115
 C2   C3 #8      C4     1    1    1    0     106.585     -3.023      0.034     -0.053      0.206
 C4   C3 #8      C2     1    1    1    0     106.585     -3.023      0.032     -0.050      0.206
 C2   C3 #8      H31    1    1    5    0     109.145     -1.404      0.034     -0.027      0.227
 H31  C3 #8      C2     5    1    1    0     109.145     -1.404      0.003     -0.001      0.070
 C2   C3 #8      H32    1    1    5    0     110.167     -0.382      0.034     -0.007      0.227
 H32  C3 #8      C2     5    1    1    0     110.167     -0.382      0.002      0.000      0.070
 C4   C3 #8      H31    1    1    5    0     110.518     -0.031      0.032     -0.001      0.227
 H31  C3 #8      C4     5    1    1    0     110.518     -0.031      0.003      0.000      0.070
 C4   C3 #8      H32    1    1    5    0     111.763      1.214      0.032      0.022      0.227
 H32  C3 #8      C4     5    1    1    0     111.763      1.214      0.002      0.000      0.070
 H31  C3 #8      H32    5    1    5    0     108.630     -0.206      0.003      0.000      0.115
 H32  C3 #8      H31    5    1    5    0     108.630     -0.206      0.002      0.000      0.115
 P1   C4 #9      O4    25    1    6    0     106.717      3.119      0.007      0.028      0.500
 O4   C4 #9      P1     6    1   25    0     106.717      3.119      0.019      0.046      0.300
 P1   C4 #9      C3    25    1    1    0     104.689     -7.667      0.007     -0.070      0.500
 C3   C4 #9      P1     1    1   25    0     104.689     -7.667      0.032     -0.183      0.300
 P1   C4 #9      C6    25    1    1    0     115.409      3.053      0.007      0.028      0.500
 C6   C4 #9      P1     1    1   25    0     115.409      3.053      0.008      0.018      0.300
 O4   C4 #9      C3     6    1    1    0     108.690      0.557      0.019      0.011      0.417
 C3   C4 #9      O4     1    1    6    0     108.690      0.557      0.032      0.008      0.173
 O4   C4 #9      C6     6    1    1    0     108.125     -0.008      0.019      0.000      0.417
 C6   C4 #9      O4     1    1    6    0     108.125     -0.008      0.008      0.000      0.173
 C3   C4 #9      C6     1    1    1    0     112.885      3.277      0.032      0.054      0.206
 C6   C4 #9      C3     1    1    1    0     112.885      3.277      0.008      0.013      0.206
 C1   C5 #10     H51    1    1    5    0     110.323     -0.226      0.007     -0.001      0.227
 H51  C5 #10     C1     5    1    1    0     110.323     -0.226      0.002      0.000      0.070
 C1   C5 #10     H52    1    1    5    0     111.355      0.806      0.007      0.003      0.227
 H52  C5 #10     C1     5    1    1    0     111.355      0.806      0.001      0.000      0.070
 C1   C5 #10     H53    1    1    5    0     111.153      0.604      0.007      0.002      0.227
 H53  C5 #10     C1     5    1    1    0     111.153      0.604      0.002      0.000      0.070
 H51  C5 #10     H52    5    1    5    0     107.868     -0.968      0.002     -0.001      0.115
 H52  C5 #10     H51    5    1    5    0     107.868     -0.968      0.001      0.000      0.115
 H51  C5 #10     H53    5    1    5    0     107.058     -1.778      0.002     -0.001      0.115
 H53  C5 #10     H51    5    1    5    0     107.058     -1.778      0.002     -0.001      0.115
 H52  C5 #10     H53    5    1    5    0     108.931      0.095      0.001      0.000      0.115
 H53  C5 #10     H52    5    1    5    0     108.931      0.095      0.002      0.000      0.115
 C4   C6 #11     H61    1    1    5    0     111.091      0.542      0.008      0.002      0.227
 H61  C6 #11     C4     5    1    1    0     111.091      0.542      0.002      0.000      0.070
 C4   C6 #11     H62    1    1    5    0     110.328     -0.221      0.008     -0.001      0.227
 H62  C6 #11     C4     5    1    1    0     110.328     -0.221      0.002      0.000      0.070
 C4   C6 #11     H63    1    1    5    0     111.552      1.003      0.008      0.004      0.227
 H63  C6 #11     C4     5    1    1    0     111.552      1.003      0.001      0.000      0.070
 H61  C6 #11     H62    5    1    5    0     107.061     -1.775      0.002     -0.001      0.115
 H62  C6 #11     H61    5    1    5    0     107.061     -1.775      0.002     -0.001      0.115
 H61  C6 #11     H63    5    1    5    0     108.765     -0.071      0.002      0.000      0.115
 H63  C6 #11     H61    5    1    5    0     108.765     -0.071      0.001      0.000      0.115
 H62  C6 #11     H63    5    1    5    0     107.884     -0.952      0.002     -0.001      0.115
 H63  C6 #11     H62    5    1    5    0     107.884     -0.952      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4880


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #6      O3 #4      H3       25   1   6  21     0      20.680     0.147   0.000   0.000   0.200
 P1   C1 #6      C2 #7      C3       25   1   1   1     5      36.678     0.388   0.200  -0.800   1.500
 P1   C1 #6      C2 #7      H21      25   1   1   5     0     157.211     0.093   0.000   0.000   0.295
 P1   C1 #6      C2 #7      H22      25   1   1   5     0     -81.801     0.086   0.000   0.000   0.295
 P1   C1 #6      C5 #10     H51      25   1   1   5     0     -60.583     0.000   0.000   0.000   0.295
 P1   C1 #6      C5 #10     H52      25   1   1   5     0      59.161     0.000   0.000   0.000   0.295
 P1   C1 #6      C5 #10     H53      25   1   1   5     0    -179.184     0.000   0.000   0.000   0.295
 P1   C4 #9      O4 #5      H4       25   1   6  21     0      34.630     0.076   0.000   0.000   0.200
 P1   C4 #9      C3 #8      C2       25   1   1   1     5      37.298     0.356   0.200  -0.800   1.500
 P1   C4 #9      C3 #8      H31      25   1   1   5     0     -81.180     0.082   0.000   0.000   0.295
 P1   C4 #9      C3 #8      H32      25   1   1   5     0     157.711     0.090   0.000   0.000   0.295
 P1   C4 #9      C6 #11     H61      25   1   1   5     0    -177.218     0.002   0.000   0.000   0.295
 P1   C4 #9      C6 #11     H62      25   1   1   5     0     -58.649     0.000   0.000   0.000   0.295
 P1   C4 #9      C6 #11     H63      25   1   1   5     0      61.246     0.000   0.000   0.000   0.295
 O1   P1 #1      C1 #6      O3        6  25   1   6     0      -7.882     0.287   0.000   0.000   0.300
 O1   P1 #1      C1 #6      C2        6  25   1   1     0    -122.971     0.298   0.000   0.000   0.300
 O1   P1 #1      C1 #6      C5        6  25   1   1     0     112.805     0.289   0.000   0.000   0.300
 O1   P1 #1      C4 #9      O4        6  25   1   6     0    -151.716     0.137   0.000   0.000   0.300
 O1   P1 #1      C4 #9      C3        6  25   1   1     0      93.157     0.175   0.000   0.000   0.300
 O1   P1 #1      C4 #9      C6        6  25   1   1     0     -31.565     0.138   0.000   0.000   0.300
 O2   P1 #1      O1 #2      H1       32  25   6  24     0     -41.803    -6.561  -5.891  -3.332   0.290
 O2   P1 #1      C1 #6      O3       32  25   1   6     0    -134.707     0.258   0.000   0.000   0.300
 O2   P1 #1      C1 #6      C2       32  25   1   1     0     110.203     0.458   0.000   0.288   0.218
 O2   P1 #1      C1 #6      C5       32  25   1   1     0     -14.021     0.207   0.000   0.288   0.218
 O2   P1 #1      C4 #9      O4       32  25   1   6     0     -25.436     0.186   0.000   0.000   0.300
 O2   P1 #1      C4 #9      C3       32  25   1   1     0    -140.564     0.277   0.000   0.288   0.218
 O2   P1 #1      C4 #9      C6       32  25   1   1     0      94.714     0.422   0.000   0.288   0.218
 O3   C1 #6      P1 #1      C4        6   1  25   1     0     102.062     0.239   0.000   0.000   0.300
 O3   C1 #6      C2 #7      C3        6   1   1   1     0     -77.775     1.357  -0.688   1.757   0.477
 O3   C1 #6      C2 #7      H21       6   1   1   5     0      42.757    -0.020  -0.654   1.072   0.279
 O3   C1 #6      C2 #7      H22       6   1   1   5     0     163.745     0.118  -0.654   1.072   0.279
 O3   C1 #6      C5 #10     H51       6   1   1   5     0      59.552     0.304  -0.654   1.072   0.279
 O3   C1 #6      C5 #10     H52       6   1   1   5     0     179.296     0.000  -0.654   1.072   0.279
 O3   C1 #6      C5 #10     H53       6   1   1   5     0     -59.050     0.293  -0.654   1.072   0.279
 O4   C4 #9      P1 #1      C1        6   1  25   1     0     101.184     0.233   0.000   0.000   0.300
 O4   C4 #9      C3 #8      C2        6   1   1   1     0     -76.442     1.319  -0.688   1.757   0.477
 O4   C4 #9      C3 #8      H31       6   1   1   5     0     165.079     0.100  -0.654   1.072   0.279
 O4   C4 #9      C3 #8      H32       6   1   1   5     0      43.970     0.001  -0.654   1.072   0.279
 O4   C4 #9      C6 #11     H61       6   1   1   5     0     -57.840     0.268  -0.654   1.072   0.279
 O4   C4 #9      C6 #11     H62       6   1   1   5     0      60.729     0.329  -0.654   1.072   0.279
 O4   C4 #9      C6 #11     H63       6   1   1   5     0    -179.376     0.000  -0.654   1.072   0.279
 C1   P1 #1      O1 #2      H1        1  25   6  24     0    -172.567     0.024   0.000   0.000   0.650
 C1   P1 #1      C4 #9      C3        1  25   1   1     5     -13.943     0.219   0.000   0.000   0.251
 C1   P1 #1      C4 #9      C6        1  25   1   1     0    -138.665     0.091   0.000  -0.207   0.232
 C1   C2 #7      C3 #8      C4        1   1   1   1     5     -49.005    -0.102   0.144  -0.547   1.126
 C1   C2 #7      C3 #8      H31       1   1   1   5     0      70.369    -0.113   0.639  -0.630   0.264
 C1   C2 #7      C3 #8      H32       1   1   1   5     0    -170.438     0.003   0.639  -0.630   0.264
 C2   C1 #6      P1 #1      C4        1   1  25   1     5     -13.027     0.223   0.000   0.000   0.251
 C2   C1 #6      O3 #4      H3        1   1   6  21     0     133.328     0.352   0.000   0.270   0.237
 C2   C1 #6      C5 #10     H51       1   1   1   5     0     179.585     0.000   0.639  -0.630   0.264
 C2   C1 #6      C5 #10     H52       1   1   1   5     0     -60.671    -0.003   0.639  -0.630   0.264
 C2   C1 #6      C5 #10     H53       1   1   1   5     0      60.983    -0.007   0.639  -0.630   0.264
 C2   C3 #8      C4 #9      C6        1   1   1   1     0     163.606     0.114   0.103   0.681   0.332
 C3   C2 #7      C1 #6      C5        1   1   1   1     0     162.139     0.134   0.103   0.681   0.332
 C3   C4 #9      O4 #5      H4        1   1   6  21     0     147.032     0.217   0.000   0.270   0.237
 C3   C4 #9      C6 #11     H61       1   1   1   5     0      62.436    -0.027   0.639  -0.630   0.264
 C3   C4 #9      C6 #11     H62       1   1   1   5     0    -178.995     0.000   0.639  -0.630   0.264
 C3   C4 #9      C6 #11     H63       1   1   1   5     0     -59.100     0.020   0.639  -0.630   0.264
 C4   P1 #1      O1 #2      H1        1  25   6  24     0      85.545     0.250   0.000   0.000   0.650
 C4   P1 #1      C1 #6      C5        1  25   1   1     0    -137.252     0.092   0.000  -0.207   0.232
 C4   C3 #8      C2 #7      H21       1   1   1   5     0    -170.541     0.003   0.639  -0.630   0.264
 C4   C3 #8      C2 #7      H22       1   1   1   5     0      70.385    -0.113   0.639  -0.630   0.264
 C5   C1 #6      O3 #4      H3        1   1   6  21     0    -103.906     0.452   0.000   0.270   0.237
 C5   C1 #6      C2 #7      H21       1   1   1   5     0     -77.328    -0.159   0.639  -0.630   0.264
 C5   C1 #6      C2 #7      H22       1   1   1   5     0      43.660     0.296   0.639  -0.630   0.264
 C6   C4 #9      O4 #5      H4        1   1   6  21     0     -90.100     0.389   0.000   0.270   0.237
 C6   C4 #9      C3 #8      H31       1   1   1   5     0      45.127     0.267   0.639  -0.630   0.264
 C6   C4 #9      C3 #8      H32       1   1   1   5     0     -75.982    -0.153   0.639  -0.630   0.264
 H21  C2 #7      C3 #8      H31       5   1   1   5     0     -51.167    -0.593   0.284  -1.386   0.314
 H21  C2 #7      C3 #8      H32       5   1   1   5     0      68.026    -0.983   0.284  -1.386   0.314
 H22  C2 #7      C3 #8      H31       5   1   1   5     0    -170.241    -0.018   0.284  -1.386   0.314
 H22  C2 #7      C3 #8      H32       5   1   1   5     0     -51.048    -0.590   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.7167


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.074     6.308    25.192   -18.883    56.238    -3.473

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O1 #2       2.657    1.257    2.268   -1.010   48.248  3.558  0.076 
 O3 #4      O2 #3       3.872   -0.064    0.029   -0.093   30.223  3.590  0.076 
 O4 #5      O1 #2       3.923   -0.059    0.021   -0.080   32.871  3.558  0.076 
 O4 #5      O2 #3       2.918    0.340    0.925   -0.585   39.949  3.590  0.076 
 C1 #6      O4 #5       3.477   -0.043    0.188   -0.231  -13.445  3.771  0.068 
 C2 #7      O1 #2       3.741   -0.068    0.075   -0.143    0.000  3.771  0.068 
 C2 #7      O2 #3       3.730   -0.069    0.086   -0.155    0.000  3.795  0.069 
 C2 #7      O4 #5       3.009    0.423    1.011   -0.588    0.000  3.771  0.068 
 C3 #8      O1 #2       3.479   -0.043    0.187   -0.230    0.000  3.771  0.068 
 C3 #8      O2 #3       3.900   -0.067    0.049   -0.115    0.000  3.795  0.069 
 C3 #8      O3 #4       3.023    0.388    0.959   -0.570    0.000  3.771  0.068 
 C4 #9      O3 #4       3.499   -0.047    0.174   -0.221  -13.361  3.771  0.068 
 C5 #10     O1 #2       3.758   -0.068    0.071   -0.139    0.000  3.771  0.068 
 C5 #10     O2 #3       3.201    0.134    0.552   -0.418    0.000  3.795  0.069 
 C5 #10     C3 #8       3.831   -0.066    0.096   -0.162    0.000  3.938  0.068 
 C5 #10     C4 #9       3.987   -0.067    0.058   -0.125    0.000  3.938  0.068 
 C6 #11     O1 #2       3.062    0.309    0.834   -0.526    0.000  3.771  0.068 
 C6 #11     O2 #3       3.686   -0.067    0.100   -0.167    0.000  3.795  0.069 
 C6 #11     C1 #6       4.004   -0.067    0.055   -0.122    0.000  3.938  0.068 
 C6 #11     C2 #7       3.834   -0.066    0.095   -0.162    0.000  3.938  0.068 
 H1 #12     C4 #9       3.173   -0.032    0.050   -0.081   10.819  3.276  0.033 
 H1 #12     C6 #11      3.103   -0.029    0.066   -0.094    0.000  3.276  0.033 
 H3 #13     P1 #1       2.443    0.731    1.463   -0.732   38.802  3.174  0.067 
 H3 #13     O1 #2       1.923    0.173    0.364   -0.191  -51.931  2.469  0.019 
 H3 #13     C2 #7       3.127   -0.030    0.060   -0.090    0.000  3.276  0.033 
 H3 #13     C3 #8       3.418   -0.031    0.019   -0.050    0.000  3.276  0.033 
 H3 #13     C4 #9       3.539   -0.028    0.012   -0.040   10.364  3.276  0.033 
 H3 #13     C5 #10      2.905    0.002    0.147   -0.145    0.000  3.276  0.033 
 H4 #14     P1 #1       2.509    0.486    1.103   -0.617   37.802  3.174  0.067 
 H4 #14     O2 #3       2.296   -0.011    0.053   -0.064  -39.638  2.494  0.019 
 H4 #14     C2 #7       3.562   -0.027    0.011   -0.038    0.000  3.276  0.033 
 H4 #14     C3 #8       3.199   -0.033    0.045   -0.077    0.000  3.276  0.033 
 H4 #14     C6 #11      2.793    0.047    0.234   -0.187    0.000  3.276  0.033 
 H21 #15    P1 #1       3.636   -0.055    0.031   -0.086    0.000  3.449  0.061 
 H21 #15    O3 #4       2.574    0.354    0.726   -0.371    0.000  3.325  0.035 
 H21 #15    C4 #9       3.434   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H21 #15    C5 #10      2.964    0.096    0.295   -0.198    0.000  3.599  0.028 
 H22 #16    P1 #1       3.053    0.007    0.275   -0.268    0.000  3.449  0.061 
 H22 #16    O3 #4       3.358   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H22 #16    O4 #5       2.751    0.109    0.351   -0.242    0.000  3.325  0.035 
 H22 #16    C4 #9       2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H22 #16    C5 #10      2.690    0.456    0.825   -0.369    0.000  3.599  0.028 
 H31 #17    P1 #1       3.046    0.010    0.283   -0.272    0.000  3.449  0.061 
 H31 #17    O1 #2       3.344   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H31 #17    O3 #4       2.770    0.094    0.325   -0.231    0.000  3.325  0.035 
 H31 #17    O4 #5       3.361   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H31 #17    C1 #6       2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H31 #17    C6 #11      2.701    0.432    0.792   -0.360    0.000  3.599  0.028 
 H31 #17    H21 #15     2.448    0.073    0.225   -0.152    0.000  2.970  0.022 
 H31 #17    H22 #16     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H32 #18    P1 #1       3.636   -0.055    0.031   -0.086    0.000  3.449  0.061 
 H32 #18    O4 #5       2.586    0.331    0.691   -0.360    0.000  3.325  0.035 
 H32 #18    C1 #6       3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H32 #18    C6 #11      2.953    0.103    0.306   -0.203    0.000  3.599  0.028 
 H32 #18    H21 #15     2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H32 #18    H22 #16     2.446    0.074    0.227   -0.152    0.000  2.970  0.022 
 H51 #19    P1 #1       3.028    0.021    0.304   -0.283    0.000  3.449  0.061 
 H51 #19    O1 #2       3.639   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H51 #19    O2 #3       3.199   -0.030    0.066   -0.097    0.000  3.368  0.034 
 H51 #19    O3 #4       2.651    0.222    0.529   -0.307    0.000  3.325  0.035 
 H51 #19    C2 #7       3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H51 #19    H3 #13      2.851   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H52 #20    P1 #1       3.031    0.019    0.300   -0.281    0.000  3.449  0.061 
 H52 #20    O2 #3       3.010   -0.004    0.140   -0.143    0.000  3.368  0.034 
 H52 #20    O3 #4       3.362   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H52 #20    C2 #7       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H52 #20    H22 #16     2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H53 #21    P1 #1       3.777   -0.048    0.019   -0.067    0.000  3.449  0.061 
 H53 #21    O3 #4       2.659    0.211    0.511   -0.301    0.000  3.325  0.035 
 H53 #21    C2 #7       2.818    0.237    0.512   -0.274    0.000  3.599  0.028 
 H53 #21    H21 #15     2.824   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H53 #21    H22 #16     2.984   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H61 #22    P1 #1       3.785   -0.048    0.018   -0.066    0.000  3.449  0.061 
 H61 #22    O4 #5       2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H61 #22    C3 #8       2.830    0.222    0.489   -0.267    0.000  3.599  0.028 
 H61 #22    H31 #17     3.022   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H61 #22    H32 #18     2.822   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H62 #23    P1 #1       3.026    0.022    0.306   -0.284    0.000  3.449  0.061 
 H62 #23    O1 #2       3.189   -0.033    0.060   -0.093    0.000  3.325  0.035 
 H62 #23    O2 #3       3.483   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H62 #23    O4 #5       2.653    0.219    0.524   -0.305    0.000  3.325  0.035 
 H62 #23    C3 #8       3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H62 #23    H1 #12      2.913   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H62 #23    H4 #14      2.690   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H63 #24    P1 #1       3.066    0.001    0.262   -0.261    0.000  3.449  0.061 
 H63 #24    O1 #2       2.757    0.104    0.343   -0.239    0.000  3.325  0.035 
 H63 #24    O4 #5       3.358   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H63 #24    C3 #8       2.810    0.247    0.526   -0.279    0.000  3.599  0.028 
 H63 #24    H1 #12      2.813   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H63 #24    H31 #17     2.522    0.035    0.160   -0.125    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUVJOS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2        34    C3 #3         1    H11 #4       23
 H21 #5       23    H12 #6       36    H22 #7       36    H13 #8        5
 H23 #9        5    H33 #10       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       NR+    C3 #3       CR     H11 #4      HNR 
 H21 #5      HNR    H12 #6      HNR+   H22 #7      HNR+   H13 #8      HC  
 H23 #9      HC     H33 #10     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.482    N2 #2     -0.641    C3 #3      0.503    H11 #4     0.360
 H21 #5     0.360    H12 #6     0.450    H22 #7     0.450    H13 #8     0.000
 H23 #9     0.000    H33 #10    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      1.000    C3 #3      0.000    H11 #4     0.000
 H21 #5     0.000    H12 #6     0.000    H22 #7     0.000    H13 #8     0.000
 H23 #9     0.000    H33 #10    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     97.11218
 
 Bond Stretching          0.80728
 Angle Bending            1.87584
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.71259
 Bond Torsion
     Rotatable Bonds      0.04201
     Ring Bonds           0.00000
     Total Torsion        0.04201
 Nonbonded
     vdW Repulsion        3.73391
     vdW Attraction      -2.22565
     Net vdW              1.50826
 Electrostatic           92.16619
 
     RMS gradient =  7.49E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          8   34     0      1.432    1.386    0.046     0.526     3.775
 N1 #1      H11 #4         8   23     0      1.030    1.019    0.011     0.057     6.490
 N1 #1      H21 #5         8   23     0      1.030    1.019    0.011     0.056     6.490
 N2 #2      C3 #3         34    1     0      1.500    1.480    0.020     0.103     3.844
 N2 #2      H12 #6        34   36     0      1.036    1.028    0.008     0.028     6.163
 N2 #2      H22 #7        34   36     0      1.037    1.028    0.009     0.036     6.163
 C3 #3      H13 #8         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H23 #9         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H33 #10        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.8073


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   34    8   23    0     113.892    109.000      4.892      0.409      0.808
 N2   N1 #1      H21   34    8   23    0     114.179    109.000      5.179      0.458      0.808
 H11  N1 #1      H21   23    8   23    0     105.063    105.998     -0.935      0.011      0.595
 N1   N2 #2      C3     8   34    1    0     109.376    106.399      2.977      0.253      1.330
 N1   N2 #2      H12    8   34   36    0     112.771    109.753      3.018      0.156      0.796
 N1   N2 #2      H22    8   34   36    0     110.774    109.753      1.021      0.018      0.796
 C3   N2 #2      H12    1   34   36    0     109.782    111.206     -1.424      0.026      0.576
 C3   N2 #2      H22    1   34   36    0     107.829    111.206     -3.377      0.147      0.576
 H12  N2 #2      H22   36   34   36    0     106.158    107.787     -1.629      0.034      0.578
 N2   C3 #3      H13   34    1    5    0     108.563    106.224      2.339      0.103      0.872
 N2   C3 #3      H23   34    1    5    0     108.477    106.224      2.253      0.096      0.872
 N2   C3 #3      H33   34    1    5    0     107.032    106.224      0.808      0.012      0.872
 H13  C3 #3      H23    5    1    5    0     111.785    108.836      2.949      0.096      0.516
 H13  C3 #3      H33    5    1    5    0     110.426    108.836      1.590      0.028      0.516
 H23  C3 #3      H33    5    1    5    0     110.402    108.836      1.566      0.027      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.8758


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   34    8   23    0     113.892      4.892      0.046      0.170      0.300
 H11  N1 #1      N2    23    8   34    0     113.892      4.892      0.011      0.014      0.100
 N2   N1 #1      H21   34    8   23    0     114.179      5.179      0.046      0.180      0.300
 H21  N1 #1      N2    23    8   34    0     114.179      5.179      0.011      0.014      0.100
 H11  N1 #1      H21   23    8   23    0     105.063     -0.935      0.011     -0.005      0.190
 H21  N1 #1      H11   23    8   23    0     105.063     -0.935      0.011     -0.005      0.190
 N1   N2 #2      C3     8   34    1    0     109.376      2.977      0.046      0.103      0.300
 C3   N2 #2      N1     1   34    8    0     109.376      2.977      0.020      0.044      0.300
 N1   N2 #2      H12    8   34   36    0     112.771      3.018      0.046      0.105      0.300
 H12  N2 #2      N1    36   34    8    0     112.771      3.018      0.008      0.006      0.100
 N1   N2 #2      H22    8   34   36    0     110.774      1.021      0.046      0.035      0.300
 H22  N2 #2      N1    36   34    8    0     110.774      1.021      0.009      0.002      0.100
 C3   N2 #2      H12    1   34   36    0     109.782     -1.424      0.020     -0.011      0.160
 H12  N2 #2      C3    36   34    1    0     109.782     -1.424      0.008      0.000     -0.009
 C3   N2 #2      H22    1   34   36    0     107.829     -3.377      0.020     -0.027      0.160
 H22  N2 #2      C3    36   34    1    0     107.829     -3.377      0.009      0.001     -0.009
 H12  N2 #2      H22   36   34   36    0     106.158     -1.629      0.008     -0.003      0.087
 H22  N2 #2      H12   36   34   36    0     106.158     -1.629      0.009     -0.003      0.087
 N2   C3 #3      H13   34    1    5    0     108.563      2.339      0.020      0.040      0.342
 H13  C3 #3      N2     5    1   34    0     108.563      2.339      0.000      0.000     -0.003
 N2   C3 #3      H23   34    1    5    0     108.477      2.253      0.020      0.038      0.342
 H23  C3 #3      N2     5    1   34    0     108.477      2.253      0.000      0.000     -0.003
 N2   C3 #3      H33   34    1    5    0     107.032      0.808      0.020      0.014      0.342
 H33  C3 #3      N2     5    1   34    0     107.032      0.808     -0.001      0.000     -0.003
 H13  C3 #3      H23    5    1    5    0     111.785      2.949      0.000      0.000      0.115
 H23  C3 #3      H13    5    1    5    0     111.785      2.949      0.000      0.000      0.115
 H13  C3 #3      H33    5    1    5    0     110.426      1.590      0.000      0.000      0.115
 H33  C3 #3      H13    5    1    5    0     110.426      1.590     -0.001      0.000      0.115
 H23  C3 #3      H33    5    1    5    0     110.402      1.566      0.000      0.000      0.115
 H33  C3 #3      H23    5    1    5    0     110.402      1.566     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7126


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   H11  H21 #5        34  8 23 23       -51.671       0.000      0.000
 N2   N1   H21  H11 #4        34  8 23 23        51.833       0.000      0.000
 H11  N1   H21  N2 #2         23  8 23 34       -47.967       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      H13       8  34   1   5     0     -59.546     0.000   0.000   0.000   0.250
 N1   N2 #2      C3 #3      H23       8  34   1   5     0      62.121     0.001   0.000   0.000   0.250
 N1   N2 #2      C3 #3      H33       8  34   1   5     0    -178.750     0.000   0.000   0.000   0.250
 C3   N2 #2      N1 #1      H11       1  34   8  23     0     172.724     0.009   0.000   0.000   0.250
 C3   N2 #2      N1 #1      H21       1  34   8  23     0     -66.582     0.007   0.000   0.000   0.250
 H11  N1 #1      N2 #2      H12      23   8  34  36     0     -64.816     0.004   0.000   0.000   0.250
 H11  N1 #1      N2 #2      H22      23   8  34  36     0      54.003     0.006   0.000   0.000   0.250
 H21  N1 #1      N2 #2      H12      23   8  34  36     0      55.879     0.003   0.000   0.000   0.250
 H21  N1 #1      N2 #2      H22      23   8  34  36     0     174.697     0.005   0.000   0.000   0.250
 H12  N2 #2      C3 #3      H13      36  34   1   5     0     176.224     0.003   0.000   0.000   0.259
 H12  N2 #2      C3 #3      H23      36  34   1   5     0     -62.108     0.001   0.000   0.000   0.259
 H12  N2 #2      C3 #3      H33      36  34   1   5     0      57.020     0.002   0.000   0.000   0.259
 H22  N2 #2      C3 #3      H13      36  34   1   5     0      60.989     0.000   0.000   0.000   0.259
 H22  N2 #2      C3 #3      H23      36  34   1   5     0    -177.344     0.001   0.000   0.000   0.259
 H22  N2 #2      C3 #3      H33      36  34   1   5     0     -58.215     0.001   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =     0.0420


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    93.716     1.508     3.734    -2.226    92.166     0.042

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H11 #4     C3 #3       3.323   -0.033    0.028   -0.060   13.372  3.276  0.033 
 H21 #5     C3 #3       2.712    0.101    0.326   -0.225   16.325  3.276  0.033 
 H12 #6     H11 #4      2.469   -0.018    0.044   -0.063   16.014  2.614  0.022 
 H12 #6     H21 #5      2.424   -0.015    0.056   -0.071   16.311  2.614  0.022 
 H22 #7     H11 #4      2.381   -0.010    0.069   -0.079   16.596  2.614  0.022 
 H13 #8     N1 #1       2.622    0.774    1.258   -0.484    0.000  3.667  0.028 
 H13 #8     H22 #7      2.397    0.024    0.138   -0.114    0.000  2.792  0.021 
 H23 #9     N1 #1       2.642    0.710    1.172   -0.462    0.000  3.667  0.028 
 H23 #9     H21 #5      2.525   -0.007    0.074   -0.081    0.000  2.792  0.021 
 H23 #9     H12 #6      2.430    0.013    0.117   -0.104    0.000  2.792  0.021 
 H33 #10    N1 #1       3.317   -0.010    0.097   -0.107    0.000  3.667  0.028 
 H33 #10    H12 #6      2.376    0.032    0.153   -0.121    0.000  2.792  0.021 
 H33 #10    H22 #7      2.355    0.041    0.169   -0.128    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUYRAP

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2         7    O3 #3         6    O4 #4         6
 C2 #5        63    C3 #6        64    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       63    C9 #12       64
 C10 #13       3    C11 #14       1    C12 #15       1    C13 #16       1
 H3 #17        5    H5 #18        5    H7 #19        5    H111 #20      5
 H112 #21      5    H121 #22      5    H122 #23      5    H131 #24      5
 H132 #25      5    H114 #26      5    H124 #27      5    H134 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       O=CR   O3 #3       OC=C   O4 #4       OC=C
 C2 #5       C5A    C3 #6       C5B    C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      C5A    C9 #12      C5B 
 C10 #13     C=OR   C11 #14     CR     C12 #15     CR     C13 #16     CR  
 H3 #17      HC     H5 #18      HC     H7 #19      HC     H111 #20    HC  
 H112 #21    HC     H121 #22    HC     H122 #23    HC     H131 #24    HC  
 H132 #25    HC     H114 #26    HC     H124 #27    HC     H134 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    O2 #2     -0.570    O3 #3     -0.363    O4 #4     -0.363
 C2 #5      0.055    C3 #6     -0.150    C4 #7      0.083    C5 #8     -0.150
 C6 #9      0.083    C7 #10    -0.150    C8 #11     0.140    C9 #12     0.000
 C10 #13    0.594    C11 #14    0.061    C12 #15    0.280    C13 #16    0.280
 H3 #17     0.150    H5 #18     0.150    H7 #19     0.150    H111 #20   0.000
 H112 #21   0.000    H121 #22   0.000    H122 #23   0.000    H131 #24   0.000
 H132 #25   0.000    H114 #26   0.000    H124 #27   0.000    H134 #28   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    C13 #16    0.000
 H3 #17     0.000    H5 #18     0.000    H7 #19     0.000    H111 #20   0.000
 H112 #21   0.000    H121 #22   0.000    H122 #23   0.000    H131 #24   0.000
 H132 #25   0.000    H114 #26   0.000    H124 #27   0.000    H134 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.42514
 
 Bond Stretching          2.07526
 Angle Bending           14.53497
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.54650
 Bond Torsion
     Rotatable Bonds      0.53775
     Ring Bonds           0.00000
     Total Torsion        0.53775
 Nonbonded
     vdW Repulsion       53.13105
     vdW Attraction     -26.73961
     Net vdW             26.39144
 Electrostatic            0.43221
 
     RMS gradient =  2.50E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #5         59   63     0      1.369    1.360    0.009     0.036     5.787
 O1 #1      C8 #11        59   63     0      1.360    1.360    0.000     0.000     5.787
 O2 #2      C10 #13        7    3     0      1.231    1.222    0.009     0.080    12.950
 O3 #3      C4 #7          6   37     0      1.368    1.376   -0.008     0.025     5.614
 O3 #3      C12 #15        6    1     0      1.422    1.418    0.004     0.007     5.047
 O4 #4      C6 #9          6   37     0      1.372    1.376   -0.004     0.007     5.614
 O4 #4      C13 #16        6    1     0      1.423    1.418    0.005     0.010     5.047
 C2 #5      C3 #6         63   64     0      1.383    1.377    0.006     0.019     7.118
 C2 #5      C10 #13       63    3     1      1.449    1.423    0.026     0.261     5.468
 C3 #6      C9 #12        64   64     0      1.423    1.418    0.005     0.009     4.313
 C3 #6      H3 #17        64    5     0      1.081    1.080    0.001     0.000     5.506
 C4 #7      C5 #8         37   37     0      1.406    1.374    0.032     0.387     5.573
 C4 #7      C9 #12        37   64     0      1.409    1.379    0.030     0.368     6.161
 C5 #8      C6 #9         37   37     0      1.404    1.374    0.030     0.345     5.573
 C5 #8      H5 #18        37    5     0      1.087    1.084    0.003     0.002     5.306
 C6 #9      C7 #10        37   37     0      1.396    1.374    0.022     0.191     5.573
 C7 #10     C8 #11        37   63     0      1.393    1.372    0.021     0.183     6.095
 C7 #10     H7 #19        37    5     0      1.081    1.084   -0.003     0.004     5.306
 C8 #11     C9 #12        63   64     0      1.386    1.377    0.009     0.043     7.118
 C10 #13    C11 #14        3    1     0      1.510    1.492    0.018     0.092     4.190
 C11 #14    H111 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #14    H112 #21       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #14    H114 #26       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H121 #22       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H122 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H124 #27       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #16    H131 #24       1    5     0      1.094    1.093    0.001     0.001     4.766
 C13 #16    H132 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #16    H134 #28       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.0753


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C8    63   59   63    0     107.672    106.313      1.359      0.051      1.273
 C4   O3 #3      C12   37    6    1    0     117.045    102.846     14.199      4.280      1.075
 C6   O4 #4      C13   37    6    1    0     116.848    102.846     14.003      4.169      1.075
 O1   C2 #5      C3    59   63   64    0     109.182    110.108     -0.926      0.020      1.035
 O1   C2 #5      C10   59   63    3    1     118.135    117.219      0.916      0.021      1.158
 C3   C2 #5      C10   64   63    3    1     132.683    130.065      2.618      0.113      0.766
 C2   C3 #6      C9    63   64   64    0     107.220    108.239     -1.019      0.020      0.866
 C2   C3 #6      H3    63   64    5    0     126.744    126.170      0.574      0.004      0.501
 C9   C3 #6      H3    64   64    5    0     126.037    127.405     -1.368      0.023      0.546
 O3   C4 #7      C5     6   37   37    0     125.587    116.495      9.092      1.643      0.968
 O3   C4 #7      C9     6   37   64    0     117.096    118.868     -1.772      0.079      1.139
 C5   C4 #7      C9    37   37   64    0     117.317    112.567      4.750      0.202      0.423
 C4   C5 #8      C6    37   37   37    0     122.051    119.977      2.074      0.062      0.669
 C4   C5 #8      H5    37   37    5    0     120.873    120.571      0.302      0.001      0.563
 C6   C5 #8      H5    37   37    5    0     117.077    120.571     -3.494      0.154      0.563
 O4   C6 #9      C5     6   37   37    0     114.061    116.495     -2.434      0.128      0.968
 O4   C6 #9      C7     6   37   37    0     125.202    116.495      8.707      1.511      0.968
 C5   C6 #9      C7    37   37   37    0     120.737    119.977      0.760      0.008      0.669
 C6   C7 #10     C8    37   37   63    0     116.171    111.243      4.928      0.246      0.478
 C6   C7 #10     H7    37   37    5    0     124.063    120.571      3.492      0.147      0.563
 C8   C7 #10     H7    63   37    5    0     119.766    121.238     -1.472      0.034      0.702
 O1   C8 #11     C7    59   63   37    0     124.977    124.836      0.141      0.000      1.041
 O1   C8 #11     C9    59   63   64    0     110.411    110.108      0.303      0.002      1.035
 C7   C8 #11     C9    37   63   64    0     124.612    122.881      1.731      0.044      0.679
 C3   C9 #12     C4    64   64   37    0     135.372    136.087     -0.715      0.010      0.854
 C3   C9 #12     C8    64   64   63    0     105.515    108.239     -2.724      0.144      0.866
 C4   C9 #12     C8    37   64   63    0     119.113    117.966      1.147      0.026      0.906
 O2   C10 #13    C2     7    3   63    1     123.822    126.456     -2.634      0.160      1.036
 O2   C10 #13    C11    7    3    1    0     119.828    124.410     -4.582      0.446      0.938
 C2   C10 #13    C11   63    3    1    1     116.350    117.001     -0.651      0.008      0.909
 C10  C11 #14    H111   3    1    5    0     110.095    108.385      1.710      0.041      0.650
 C10  C11 #14    H112   3    1    5    0     110.096    108.385      1.711      0.041      0.650
 C10  C11 #14    H114   3    1    5    0     109.516    108.385      1.131      0.018      0.650
 H111 C11 #14    H112   5    1    5    0     110.314    108.836      1.478      0.024      0.516
 H111 C11 #14    H114   5    1    5    0     108.390    108.836     -0.446      0.002      0.516
 H112 C11 #14    H114   5    1    5    0     108.388    108.836     -0.448      0.002      0.516
 O3   C12 #15    H121   6    1    5    0     107.759    108.577     -0.818      0.012      0.781
 O3   C12 #15    H122   6    1    5    0     111.134    108.577      2.557      0.110      0.781
 O3   C12 #15    H124   6    1    5    0     111.134    108.577      2.557      0.110      0.781
 H121 C12 #15    H122   5    1    5    0     107.676    108.836     -1.160      0.015      0.516
 H121 C12 #15    H124   5    1    5    0     107.675    108.836     -1.161      0.015      0.516
 H122 C12 #15    H124   5    1    5    0     111.271    108.836      2.435      0.066      0.516
 O4   C13 #16    H131   6    1    5    0     107.757    108.577     -0.820      0.012      0.781
 O4   C13 #16    H132   6    1    5    0     111.114    108.577      2.537      0.108      0.781
 O4   C13 #16    H134   6    1    5    0     111.117    108.577      2.540      0.108      0.781
 H131 C13 #16    H132   5    1    5    0     107.714    108.836     -1.122      0.014      0.516
 H131 C13 #16    H134   5    1    5    0     107.711    108.836     -1.125      0.014      0.516
 H132 C13 #16    H134   5    1    5    0     111.241    108.836      2.405      0.064      0.516

     TOTAL ANGLE STRAIN ENERGY =    14.5350


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C8    63   59   63    0     107.672      1.359      0.009      0.016      0.497
 C8   O1 #1      C2    63   59   63    0     107.672      1.359      0.000      0.000      0.497
 C4   O3 #3      C12   37    6    1    0     117.045     14.199     -0.008     -0.103      0.375
 C12  O3 #3      C4     1    6   37    0     117.045     14.199      0.004      0.025      0.163
 C6   O4 #4      C13   37    6    1    0     116.848     14.003     -0.004     -0.054      0.375
 C13  O4 #4      C6     1    6   37    0     116.848     14.003      0.005      0.030      0.163
 O1   C2 #5      C3    59   63   64    0     109.182     -0.926      0.009     -0.019      0.852
 C3   C2 #5      O1    64   63   59    0     109.182     -0.926      0.006     -0.005      0.332
 O1   C2 #5      C10   59   63    3    1     118.135      0.916      0.009      0.006      0.300
 C10  C2 #5      O1     3   63   59    1     118.135      0.916      0.026      0.018      0.300
 C3   C2 #5      C10   64   63    3    1     132.683      2.618      0.006      0.012      0.300
 C10  C2 #5      C3     3   63   64    1     132.683      2.618      0.026      0.052      0.300
 C2   C3 #6      C9    63   64   64    0     107.220     -1.019      0.006     -0.003      0.206
 C9   C3 #6      C2    64   64   63    0     107.220     -1.019      0.005      0.000      0.030
 C2   C3 #6      H3    63   64    5    0     126.744      0.574      0.006      0.003      0.345
 H3   C3 #6      C2     5   64   63    0     126.744      0.574      0.001      0.000      0.086
 C9   C3 #6      H3    64   64    5    0     126.037     -1.368      0.005     -0.007      0.369
 H3   C3 #6      C9     5   64   64    0     126.037     -1.368      0.001      0.000      0.085
 O3   C4 #7      C5     6   37   37    0     125.587      9.092     -0.008     -0.147      0.830
 C5   C4 #7      O3    37   37    6    0     125.587      9.092      0.032      0.248      0.339
 O3   C4 #7      C9     6   37   64    0     117.096     -1.772     -0.008      0.010      0.300
 C9   C4 #7      O3    64   37    6    0     117.096     -1.772      0.030     -0.040      0.300
 C5   C4 #7      C9    37   37   64    0     117.317      4.750      0.032     -0.088     -0.229
 C9   C4 #7      C5    64   37   37    0     117.317      4.750      0.030     -0.081     -0.229
 C4   C5 #8      C6    37   37   37    0     122.051      2.074      0.032     -0.069     -0.411
 C6   C5 #8      C4    37   37   37    0     122.051      2.074      0.030     -0.065     -0.411
 C4   C5 #8      H5    37   37    5    0     120.873      0.302      0.032      0.006      0.250
 H5   C5 #8      C4     5   37   37    0     120.873      0.302      0.003      0.001      0.279
 C6   C5 #8      H5    37   37    5    0     117.077     -3.494      0.030     -0.066      0.250
 H5   C5 #8      C6     5   37   37    0     117.077     -3.494      0.003     -0.006      0.279
 O4   C6 #9      C5     6   37   37    0     114.061     -2.434     -0.004      0.021      0.830
 C5   C6 #9      O4    37   37    6    0     114.061     -2.434      0.030     -0.063      0.339
 O4   C6 #9      C7     6   37   37    0     125.202      8.707     -0.004     -0.075      0.830
 C7   C6 #9      O4    37   37    6    0     125.202      8.707      0.022      0.165      0.339
 C5   C6 #9      C7    37   37   37    0     120.737      0.760      0.030     -0.024     -0.411
 C7   C6 #9      C5    37   37   37    0     120.737      0.760      0.022     -0.018     -0.411
 C6   C7 #10     C8    37   37   63    0     116.171      4.928      0.022     -0.048     -0.173
 C8   C7 #10     C6    63   37   37    0     116.171      4.928      0.021     -0.056     -0.215
 C6   C7 #10     H7    37   37    5    0     124.063      3.492      0.022      0.049      0.250
 H7   C7 #10     C6     5   37   37    0     124.063      3.492     -0.003     -0.007      0.279
 C8   C7 #10     H7    63   37    5    0     119.766     -1.472      0.021     -0.033      0.434
 H7   C7 #10     C8     5   37   63    0     119.766     -1.472     -0.003      0.002      0.216
 O1   C8 #11     C7    59   63   37    0     124.977      0.141      0.000      0.000      0.300
 C7   C8 #11     O1    37   63   59    0     124.977      0.141      0.021      0.002      0.300
 O1   C8 #11     C9    59   63   64    0     110.411      0.303      0.000      0.000      0.852
 C9   C8 #11     O1    64   63   59    0     110.411      0.303      0.009      0.002      0.332
 C7   C8 #11     C9    37   63   64    0     124.612      1.731      0.021     -0.004     -0.045
 C9   C8 #11     C7    64   63   37    0     124.612      1.731      0.009      0.020      0.497
 C3   C9 #12     C4    64   64   37    0     135.372     -0.715      0.005     -0.004      0.377
 C4   C9 #12     C3    37   64   64    0     135.372     -0.715      0.030     -0.015      0.277
 C3   C9 #12     C8    64   64   63    0     105.515     -2.724      0.005     -0.001      0.030
 C8   C9 #12     C3    63   64   64    0     105.515     -2.724      0.009     -0.013      0.206
 C4   C9 #12     C8    37   64   63    0     119.113      1.147      0.030      0.005      0.059
 C8   C9 #12     C4    63   64   37    0     119.113      1.147      0.009      0.008      0.299
 O2   C10 #13    C2     7    3   63    2     123.822     -2.634      0.009     -0.019      0.300
 C2   C10 #13    O2    63    3    7    2     123.822     -2.634      0.026     -0.052      0.300
 O2   C10 #13    C11    7    3    1    0     119.828     -4.582      0.009     -0.092      0.856
 C11  C10 #13    O2     1    3    7    0     119.828     -4.582      0.018     -0.032      0.154
 C2   C10 #13    C11   63    3    1    2     116.350     -0.651      0.026     -0.013      0.300
 C11  C10 #13    C2     1    3   63    2     116.350     -0.651      0.018     -0.009      0.300
 C10  C11 #14    H111   3    1    5    0     110.095      1.710      0.018      0.012      0.157
 H111 C11 #14    C10    5    1    3    0     110.095      1.710      0.000      0.000      0.115
 C10  C11 #14    H112   3    1    5    0     110.096      1.711      0.018      0.012      0.157
 H112 C11 #14    C10    5    1    3    0     110.096      1.711      0.000      0.000      0.115
 C10  C11 #14    H114   3    1    5    0     109.516      1.131      0.018      0.008      0.157
 H114 C11 #14    C10    5    1    3    0     109.516      1.131      0.001      0.000      0.115
 H111 C11 #14    H112   5    1    5    0     110.314      1.478      0.000      0.000      0.115
 H112 C11 #14    H111   5    1    5    0     110.314      1.478      0.000      0.000      0.115
 H111 C11 #14    H114   5    1    5    0     108.390     -0.446      0.000      0.000      0.115
 H114 C11 #14    H111   5    1    5    0     108.390     -0.446      0.001      0.000      0.115
 H112 C11 #14    H114   5    1    5    0     108.388     -0.448      0.000      0.000      0.115
 H114 C11 #14    H112   5    1    5    0     108.388     -0.448      0.001      0.000      0.115
 O3   C12 #15    H121   6    1    5    0     107.759     -0.818      0.004     -0.004      0.436
 H121 C12 #15    O3     5    1    6    0     107.759     -0.818      0.001      0.000      0.013
 O3   C12 #15    H122   6    1    5    0     111.134      2.557      0.004      0.012      0.436
 H122 C12 #15    O3     5    1    6    0     111.134      2.557      0.002      0.000      0.013
 O3   C12 #15    H124   6    1    5    0     111.134      2.557      0.004      0.012      0.436
 H124 C12 #15    O3     5    1    6    0     111.134      2.557      0.002      0.000      0.013
 H121 C12 #15    H122   5    1    5    0     107.676     -1.160      0.001      0.000      0.115
 H122 C12 #15    H121   5    1    5    0     107.676     -1.160      0.002     -0.001      0.115
 H121 C12 #15    H124   5    1    5    0     107.675     -1.161      0.001      0.000      0.115
 H124 C12 #15    H121   5    1    5    0     107.675     -1.161      0.002     -0.001      0.115
 H122 C12 #15    H124   5    1    5    0     111.271      2.435      0.002      0.001      0.115
 H124 C12 #15    H122   5    1    5    0     111.271      2.435      0.002      0.001      0.115
 O4   C13 #16    H131   6    1    5    0     107.757     -0.820      0.005     -0.005      0.436
 H131 C13 #16    O4     5    1    6    0     107.757     -0.820      0.001      0.000      0.013
 O4   C13 #16    H132   6    1    5    0     111.114      2.537      0.005      0.014      0.436
 H132 C13 #16    O4     5    1    6    0     111.114      2.537      0.002      0.000      0.013
 O4   C13 #16    H134   6    1    5    0     111.117      2.540      0.005      0.014      0.436
 H134 C13 #16    O4     5    1    6    0     111.117      2.540      0.002      0.000      0.013
 H131 C13 #16    H132   5    1    5    0     107.714     -1.122      0.001      0.000      0.115
 H132 C13 #16    H131   5    1    5    0     107.714     -1.122      0.002     -0.001      0.115
 H131 C13 #16    H134   5    1    5    0     107.711     -1.125      0.001      0.000      0.115
 H134 C13 #16    H131   5    1    5    0     107.711     -1.125      0.002     -0.001      0.115
 H132 C13 #16    H134   5    1    5    0     111.241      2.405      0.002      0.001      0.115
 H134 C13 #16    H132   5    1    5    0     111.241      2.405      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5465


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   C3   C10 #13       59 63 64  3         0.000       0.000      0.050
 O1   C2   C10  C3 #6         59 63  3 64         0.000       0.000      0.050
 C3   C2   C10  O1 #1         64 63  3 59         0.000       0.000      0.050
 C2   C3   C9   H3 #17        63 64 64  5         0.000       0.000      0.006
 C2   C3   H3   C9 #12        63 64  5 64         0.000       0.000      0.006
 C9   C3   H3   C2 #5         64 64  5 63         0.000       0.000      0.006
 O3   C4   C5   C9 #12         6 37 37 64         0.000       0.000      0.035
 O3   C4   C9   C5 #8          6 37 64 37         0.000       0.000      0.035
 C5   C4   C9   O3 #3         37 37 64  6         0.000       0.000      0.035
 C4   C5   C6   H5 #18        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 O4   C6   C5   C7 #10         6 37 37 37         0.000       0.000      0.048
 O4   C6   C7   C5 #8          6 37 37 37         0.000       0.000      0.048
 C5   C6   C7   O4 #4         37 37 37  6         0.000       0.000      0.048
 C6   C7   C8   H7 #19        37 37 63  5         0.000       0.000      0.008
 C6   C7   H7   C8 #11        37 37  5 63         0.000       0.000      0.008
 C8   C7   H7   C6 #9         63 37  5 37         0.000       0.000      0.008
 O1   C8   C7   C9 #12        59 63 37 64         0.000       0.000      0.050
 O1   C8   C9   C7 #10        59 63 64 37         0.000       0.000      0.050
 C7   C8   C9   O1 #1         37 63 64 59         0.000       0.000      0.050
 C3   C9   C4   C8 #11        64 64 37 63         0.000       0.000     -0.011
 C3   C9   C8   C4 #7         64 64 63 37         0.000       0.000     -0.011
 C4   C9   C8   C3 #6         37 64 63 64         0.000       0.000     -0.011
 O2   C10  C2   C11 #14        7  3 63  1         0.000       0.000      0.138
 O2   C10  C11  C2 #5          7  3  1 63         0.000       0.000      0.138
 C2   C10  C11  O2 #2         63  3  1  7         0.000       0.000      0.138

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #5      C3 #6      C9       59  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 O1   C2 #5      C3 #6      H3       59  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 O1   C2 #5      C10 #13    O2       59  63   3   7     1       0.000     0.000   0.000   2.500   0.000
 O1   C2 #5      C10 #13    C11      59  63   3   1     1    -180.000     0.000   0.000   2.500   0.000
 O1   C8 #11     C7 #10     C6       59  63  37  37     0     179.999     0.000   0.000   7.000   0.000
 O1   C8 #11     C7 #10     H7       59  63  37   5     0      -0.001     0.000   0.000   7.000   0.000
 O1   C8 #11     C9 #12     C3       59  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 O1   C8 #11     C9 #12     C4       59  63  64  37     0    -180.000     0.000   0.000   7.000   0.000
 O2   C10 #13    C2 #5      C3        7   3  63  64     1    -180.000     0.000   0.000   2.500   0.000
 O2   C10 #13    C11 #14    H111      7   3   1   5     0    -119.083    -0.597   0.659  -1.407   0.308
 O2   C10 #13    C11 #14    H112      7   3   1   5     0     119.081    -0.597   0.659  -1.407   0.308
 O2   C10 #13    C11 #14    H114      7   3   1   5     0       0.000     0.967   0.659  -1.407   0.308
 O3   C4 #7      C5 #8      C6        6  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 O3   C4 #7      C5 #8      H5        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 O3   C4 #7      C9 #12     C3        6  37  64  64     0       0.000     0.000   0.000   7.000   0.000
 O3   C4 #7      C9 #12     C8        6  37  64  63     0     180.000     0.000   0.000   7.000   0.000
 O4   C6 #9      C5 #8      C4        6  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 O4   C6 #9      C5 #8      H5        6  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 O4   C6 #9      C7 #10     C8        6  37  37  63     0     180.000     0.000   0.000   7.000   0.000
 O4   C6 #9      C7 #10     H7        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C2   O1 #1      C8 #11     C7       63  59  63  37     0     180.000     0.000   0.000   7.000   0.000
 C2   O1 #1      C8 #11     C9       63  59  63  64     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C9 #12     C4       63  64  64  37     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C9 #12     C8       63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   C10 #13    C11 #14    H111     63   3   1   5     2      60.917     0.382   0.000   0.500   0.350
 C2   C10 #13    C11 #14    H112     63   3   1   5     2     -60.919     0.382   0.000   0.500   0.350
 C2   C10 #13    C11 #14    H114     63   3   1   5     2    -180.000     0.000   0.000   0.500   0.350
 C3   C2 #5      O1 #1      C8       64  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C10 #13    C11      64  63   3   1     1       0.000     0.000   0.000   2.500   0.000
 C3   C9 #12     C4 #7      C5       64  64  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C9 #12     C8 #11     C7       64  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 C4   O3 #3      C12 #15    H121     37   6   1   5     0     180.000     0.000   0.000   0.000   0.106
 C4   O3 #3      C12 #15    H122     37   6   1   5     0      62.249     0.000   0.000   0.000   0.106
 C4   O3 #3      C12 #15    H124     37   6   1   5     0     -62.251     0.000   0.000   0.000   0.106
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C9 #12     C3 #6      H3       37  64  64   5     0       0.000     0.000   0.000   7.000   0.000
 C4   C9 #12     C8 #11     C7       37  64  63  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #7      O3 #3      C12      37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C5   C4 #7      C9 #12     C8       37  37  64  63     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #9      O4 #4      C13      37  37   6   1     0    -180.000     0.000   0.000   4.382   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  63     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   O4 #4      C13 #16    H131     37   6   1   5     0     180.000     0.000   0.000   0.000   0.106
 C6   O4 #4      C13 #16    H132     37   6   1   5     0     -62.216     0.000   0.000   0.000   0.106
 C6   O4 #4      C13 #16    H134     37   6   1   5     0      62.217     0.000   0.000   0.000   0.106
 C6   C5 #8      C4 #7      C9       37  37  37  64     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  63  64     0       0.000     0.000   0.000   7.000   0.000
 C7   C6 #9      O4 #4      C13      37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C7   C6 #9      C5 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   O1 #1      C2 #5      C10      63  59  63   3     0    -180.000     0.000   0.000   7.000   0.000
 C8   C9 #12     C3 #6      H3       63  64  64   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C3 #6      C2 #5      C10      64  64  63   3     0     180.000     0.000   0.000   7.000   0.000
 C9   C4 #7      O3 #3      C12      64  37   6   1     0     180.000     0.000   0.000   3.200   0.000
 C9   C4 #7      C5 #8      H5       64  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H7       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C2 #5      C3 #6      H3        3  63  64   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.5378


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    27.361    26.391    53.131   -26.740     0.432     0.538

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.787    0.475    1.136   -0.661   14.013  3.493  0.076 
 C2 #5      O3 #3       4.352   -0.048    0.017   -0.065   -1.504  3.936  0.063 
 C3 #6      O2 #2       3.688   -0.050    0.130   -0.180    5.697  3.916  0.061 
 C3 #6      O3 #3       3.053    0.611    1.262   -0.651    4.365  3.936  0.063 
 C4 #7      O1 #1       3.572   -0.029    0.192   -0.222   -1.588  3.916  0.061 
 C4 #7      O4 #4       3.649   -0.043    0.162   -0.205   -2.013  3.936  0.063 
 C4 #7      C2 #5       3.658    0.036    0.366   -0.330    0.305  4.193  0.068 
 C5 #8      O1 #1       4.080   -0.057    0.036   -0.093    3.377  3.916  0.061 
 C5 #8      C2 #5       4.574   -0.055    0.022   -0.077   -0.592  4.193  0.068 
 C5 #8      C3 #6       3.803   -0.027    0.230   -0.256    1.454  4.193  0.068 
 C6 #9      O1 #1       3.658   -0.046    0.144   -0.190   -1.552  3.916  0.061 
 C6 #9      O3 #3       3.740   -0.055    0.119   -0.175   -1.965  3.936  0.063 
 C6 #9      C2 #5       4.541   -0.056    0.024   -0.080    0.328  4.193  0.068 
 C6 #9      C3 #6       4.181   -0.068    0.070   -0.138   -0.971  4.193  0.068 
 C7 #10     O3 #3       4.230   -0.053    0.025   -0.078    4.218  3.936  0.063 
 C7 #10     C2 #5       3.551    0.118    0.518   -0.400   -0.571  4.193  0.068 
 C7 #10     C3 #6       3.589    0.084    0.457   -0.373    1.540  4.193  0.068 
 C7 #10     C4 #7       2.864    3.103    4.689   -1.586   -1.058  4.193  0.068 
 C8 #11     O2 #2       4.118   -0.056    0.032   -0.087   -6.357  3.916  0.061 
 C8 #11     O3 #3       3.637   -0.041    0.169   -0.210   -3.428  3.936  0.063 
 C8 #11     O4 #4       3.670   -0.047    0.151   -0.198   -3.398  3.936  0.063 
 C8 #11     C5 #8       2.729    4.967    7.122   -2.155   -1.882  4.193  0.068 
 C9 #12     O4 #4       4.164   -0.056    0.030   -0.087    0.000  3.936  0.063 
 C9 #12     C6 #9       2.798    3.911    5.748   -1.837    0.000  4.193  0.068 
 C10 #13    C8 #11      3.565    0.041    0.371   -0.330    5.730  4.095  0.067 
 C10 #13    C9 #12      3.694   -0.020    0.242   -0.262    0.000  4.095  0.067 
 C11 #14    O1 #1       3.769   -0.066    0.062   -0.128   -1.114  3.747  0.067 
 C11 #14    C3 #6       3.076    0.953    1.775   -0.823   -0.729  4.075  0.067 
 C11 #14    C9 #12      4.445   -0.054    0.022   -0.075    0.000  4.075  0.067 
 C12 #15    C3 #6       4.472   -0.052    0.020   -0.072   -3.084  4.075  0.067 
 C12 #15    C5 #8       2.836    2.505    3.887   -1.382   -3.625  4.075  0.067 
 C12 #15    C6 #9       4.240   -0.063    0.040   -0.103    1.788  4.075  0.067 
 C12 #15    C9 #12      3.662   -0.015    0.252   -0.267    0.000  4.075  0.067 
 C13 #16    C5 #8       3.634   -0.004    0.276   -0.281   -2.839  4.075  0.067 
 C13 #16    C7 #10      2.822    2.634    4.058   -1.424   -3.642  4.075  0.067 
 C13 #16    C8 #11      4.209   -0.064    0.044   -0.108    3.056  4.075  0.067 
 H3 #17     O1 #1       3.288   -0.036    0.035   -0.071   -3.133  3.280  0.036 
 H3 #17     O3 #3       3.006   -0.012    0.124   -0.136   -5.908  3.325  0.035 
 H3 #17     C4 #7       3.064    0.123    0.319   -0.196    0.990  3.793  0.025 
 H3 #17     C8 #11      3.285    0.019    0.145   -0.125    1.568  3.793  0.025 
 H3 #17     C10 #13     3.019    0.077    0.260   -0.183    7.230  3.633  0.027 
 H3 #17     C11 #14     2.950    0.106    0.311   -0.204    1.013  3.599  0.028 
 H5 #18     O3 #3       2.766    0.097    0.331   -0.234   -4.810  3.325  0.035 
 H5 #18     O4 #4       2.475    0.607    1.085   -0.478   -5.364  3.325  0.035 
 H5 #18     C7 #10      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #18     C8 #11      3.814   -0.025    0.023   -0.047    1.805  3.793  0.025 
 H5 #18     C9 #12      3.403   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H5 #18     C12 #15     2.553    0.857    1.373   -0.516    5.358  3.599  0.028 
 H5 #18     C13 #16     3.896   -0.023    0.010   -0.033    3.535  3.599  0.028 
 H7 #19     O1 #1       2.715    0.111    0.359   -0.247   -3.783  3.280  0.036 
 H7 #19     O4 #4       2.802    0.070    0.285   -0.215   -4.749  3.325  0.035 
 H7 #19     C2 #5       4.023   -0.022    0.011   -0.033    0.673  3.793  0.025 
 H7 #19     C4 #7       3.944   -0.023    0.015   -0.038    1.029  3.793  0.025 
 H7 #19     C5 #8       3.437   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H7 #19     C9 #12      3.421   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H7 #19     C13 #16     2.592    0.723    1.192   -0.469    5.280  3.599  0.028 
 H111 #20   O2 #2       3.082   -0.029    0.079   -0.108    0.000  3.280  0.036 
 H111 #20   C2 #5       2.800    0.469    0.819   -0.350    0.000  3.793  0.025 
 H111 #20   C3 #6       3.052    0.132    0.333   -0.201    0.000  3.793  0.025 
 H111 #20   H3 #17      2.735   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H112 #21   O2 #2       3.082   -0.029    0.079   -0.108    0.000  3.280  0.036 
 H112 #21   C2 #5       2.800    0.469    0.819   -0.350    0.000  3.793  0.025 
 H112 #21   C3 #6       3.052    0.132    0.333   -0.201    0.000  3.793  0.025 
 H112 #21   H3 #17      2.735   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H121 #22   C4 #7       3.281    0.020    0.146   -0.126    0.000  3.793  0.025 
 H121 #22   C5 #8       3.913   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H122 #23   C4 #7       2.705    0.706    1.142   -0.436    0.000  3.793  0.025 
 H122 #23   C5 #8       2.828    0.413    0.742   -0.329    0.000  3.793  0.025 
 H122 #23   C9 #12      4.022   -0.022    0.012   -0.033    0.000  3.793  0.025 
 H122 #23   H5 #18      2.357    0.147    0.340   -0.193    0.000  2.970  0.022 
 H131 #24   C6 #9       3.284    0.020    0.145   -0.126    0.000  3.793  0.025 
 H131 #24   C7 #10      3.900   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H132 #25   C5 #8       4.003   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H132 #25   C6 #9       2.705    0.708    1.145   -0.437    0.000  3.793  0.025 
 H132 #25   C7 #10      2.814    0.440    0.779   -0.339    0.000  3.793  0.025 
 H132 #25   H7 #19      2.390    0.115    0.292   -0.177    0.000  2.970  0.022 
 H114 #26   O2 #2       2.488    0.484    0.917   -0.433    0.000  3.280  0.036 
 H114 #26   C2 #5       3.431   -0.009    0.086   -0.094    0.000  3.793  0.025 
 H124 #27   C4 #7       2.705    0.706    1.142   -0.436    0.000  3.793  0.025 
 H124 #27   C5 #8       2.828    0.413    0.742   -0.329    0.000  3.793  0.025 
 H124 #27   C9 #12      4.022   -0.022    0.012   -0.033    0.000  3.793  0.025 
 H124 #27   H5 #18      2.357    0.147    0.340   -0.193    0.000  2.970  0.022 
 H134 #28   C5 #8       4.003   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H134 #28   C6 #9       2.705    0.707    1.144   -0.437    0.000  3.793  0.025 
 H134 #28   C7 #10      2.814    0.440    0.779   -0.339    0.000  3.793  0.025 
 H134 #28   H7 #19      2.390    0.115    0.292   -0.177    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CYANAM01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        43    N2 #2        42    C1 #3         4    H1 #4        28
 H2 #5        28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC%N   N2 #2       NSP    C1 #3       CSP    H1 #4       HNC%
 H2 #5       HNC%
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.966    N2 #2     -0.557    C1 #3      0.683    H1 #4      0.420
 H2 #5      0.420
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    H1 #4      0.000
 H2 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -36.48459
 
 Bond Stretching          0.06688
 Angle Bending            0.16754
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.03115
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00314
     vdW Attraction      -0.02082
     Net vdW             -0.01768
 Electrostatic          -36.73248
 
     RMS gradient =  3.30E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3         43    4     0      1.334    1.341   -0.007     0.028     6.947
 N1 #1      H1 #4         43   28     0      1.024    1.028   -0.004     0.007     6.265
 N1 #1      H2 #5         43   28     0      1.024    1.028   -0.004     0.007     6.265
 N2 #2      C1 #3         42    4     0      1.155    1.160   -0.005     0.025    16.582

      TOTAL BOND STRAIN ENERGY =     0.0669


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     4   43   28    0     119.603    122.000     -2.397      0.079      0.616
 C1   N1 #1      H2     4   43   28    0     119.603    122.000     -2.397      0.079      0.616
 H1   N1 #1      H2    28   43   28    0     112.684    112.596      0.088      0.000      0.477
 N1   C1 #3      N2    43    4   42    0     179.096    180.000     -0.904      0.010      0.541

     TOTAL ANGLE STRAIN ENERGY =     0.1675


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     4   43   28    0     119.603     -2.397     -0.007      0.013      0.300
 H1   N1 #1      C1    28   43    4    0     119.603     -2.397     -0.004      0.002      0.100
 C1   N1 #1      H2     4   43   28    0     119.603     -2.397     -0.007      0.013      0.300
 H2   N1 #1      C1    28   43    4    0     119.603     -2.397     -0.004      0.002      0.100
 H1   N1 #1      H2    28   43   28    0     112.684      0.088     -0.004      0.000      0.150
 H2   N1 #1      H1    28   43   28    0     112.684      0.088     -0.004      0.000      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0312


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H1   H2 #5          4 43 28 28       -28.761       0.000      0.000
 C1   N1   H2   H1 #4          4 43 28 28        28.761       0.000      0.000
 H1   N1   H2   C1 #3         28 43 28  4       -26.964       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -36.750    -0.018     0.003    -0.021   -36.732     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CYGUAN01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N1 #2        55    C1 #3         1    N2 #4        40
 C2 #5         3    N3 #6         9    C3 #7        57    C4 #8         1
 C5 #9         1    N4 #10       40    N5 #11       55    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24       28
 H8 #25       28    H9 #26       28    H10 #27      36    H11 #28      36
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N1 #2       NCN+   C1 #3       CR     N2 #4       NC=N
 C2 #5       CGD    N3 #6       N=C    C3 #7       CNN+   C4 #8       CR  
 C5 #9       CR     N4 #10      NC=N   N5 #11      NCN+   C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HNCN
 H8 #25      HNCN   H9 #26      HNCN   H10 #27     HNN+   H11 #28     HNN+
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    N1 #2     -0.693    C1 #3      0.859    N2 #4     -0.819
 C2 #5      0.550    N3 #6     -0.651    C3 #7      0.910    C4 #8      0.000
 C5 #9      0.000    N4 #10    -0.850    N5 #11    -0.754    C6 #12     0.349
 C7 #13    -0.150    C8 #14    -0.150    C9 #15     0.177    C10 #16   -0.150
 C11 #17   -0.150    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.400
 H8 #25     0.400    H9 #26     0.400    H10 #27    0.450    H11 #28    0.450
 H12 #29    0.150    H13 #30    0.150    H14 #31    0.150    H15 #32    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N1 #2      0.500    C1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    N3 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    N4 #10     0.000    N5 #11     0.500    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -254.74397
 
 Bond Stretching          2.92304
 Angle Bending            9.96296
 Out-of-Plane Bending    -0.92147
 Stretch-Bend             0.81360
 Bond Torsion
     Rotatable Bonds     23.93152
     Ring Bonds           2.98527
     Total Torsion       26.91679
 Nonbonded
     vdW Repulsion       70.52949
     vdW Attraction     -38.80751
     Net vdW             31.72198
 Electrostatic         -326.16087
 
     RMS gradient =  2.42E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C9 #15        12   37     0      1.717    1.721   -0.004     0.004     3.378
 N1 #2      C1 #3         55    1     0      1.480    1.454    0.026     0.221     4.646
 N1 #2      C3 #7         55   57     0      1.333    1.319    0.014     0.099     7.227
 N1 #2      C6 #12        55   37     0      1.367    1.352    0.015     0.102     6.615
 C1 #3      N2 #4          1   40     0      1.441    1.446   -0.005     0.011     4.922
 C1 #3      C4 #8          1    1     0      1.531    1.508    0.023     0.161     4.258
 C1 #3      C5 #9          1    1     0      1.533    1.508    0.025     0.186     4.258
 N2 #4      C2 #5         40    3     0      1.341    1.370   -0.029     0.400     6.110
 N2 #4      H7 #24        40   28     0      1.013    1.018   -0.005     0.013     6.576
 C2 #5      N3 #6          3    9     0      1.283    1.290   -0.007     0.036    10.077
 C2 #5      N4 #10         3   40     0      1.347    1.370   -0.023     0.254     6.110
 N3 #6      C3 #7          9   57     1      1.343    1.345   -0.002     0.002     6.824
 C3 #7      N5 #11        57   55     0      1.315    1.319   -0.004     0.007     7.227
 C4 #8      H1 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #8      H2 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #8      H3 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #9      H4 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      H5 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #9      H6 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 N4 #10     H8 #25        40   28     0      1.012    1.018   -0.006     0.015     6.576
 N4 #10     H9 #26        40   28     0      1.017    1.018   -0.001     0.001     6.576
 N5 #11     H10 #27       55   36     0      1.011    1.014   -0.003     0.005     6.744
 N5 #11     H11 #28       55   36     0      1.005    1.014   -0.009     0.036     6.744
 C6 #12     C7 #13        37   37     0      1.400    1.374    0.026     0.255     5.573
 C6 #12     C11 #17       37   37     0      1.403    1.374    0.029     0.322     5.573
 C7 #13     C8 #14        37   37     0      1.399    1.374    0.025     0.239     5.573
 C7 #13     H12 #29       37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #14     C9 #15        37   37     0      1.394    1.374    0.020     0.149     5.573
 C8 #14     H13 #30       37    5     0      1.089    1.084    0.005     0.009     5.306
 C9 #15     C10 #16       37   37     0      1.393    1.374    0.019     0.139     5.573
 C10 #16    C11 #17       37   37     0      1.398    1.374    0.024     0.218     5.573
 C10 #16    H14 #31       37    5     0      1.089    1.084    0.005     0.009     5.306
 C11 #17    H15 #32       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     2.9230


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C3     1   55   57    0     120.369    120.606     -0.237      0.001      0.751
 C1   N1 #2      C6     1   55   37    0     120.271    117.035      3.236      0.232      1.032
 C3   N1 #2      C6    57   55   37    0     119.359    115.816      3.543      0.298      1.110
 N1   C1 #3      N2    55    1   40    0     106.346    105.786      0.560      0.009      1.322
 N1   C1 #3      C4    55    1    1    0     110.330    107.604      2.726      0.184      1.150
 N1   C1 #3      C5    55    1    1    0     112.577    107.604      4.973      0.602      1.150
 N2   C1 #3      C4    40    1    1    0     109.085    108.678      0.407      0.004      1.130
 N2   C1 #3      C5    40    1    1    0     107.502    108.678     -1.176      0.035      1.130
 C4   C1 #3      C5     1    1    1    0     110.808    109.608      1.200      0.027      0.851
 C1   N2 #4      C2     1   40    3    0     120.611    118.319      2.292      0.114      1.007
 C1   N2 #4      H7     1   40   28    0     115.803    112.374      3.429      0.173      0.689
 C2   N2 #4      H7     3   40   28    0     117.017    114.808      2.209      0.074      0.700
 N2   C2 #5      N3    40    3    9    0     122.960    128.078     -5.118      0.502      0.844
 N2   C2 #5      N4    40    3   40    0     114.084    117.002     -2.918      0.218      1.146
 N3   C2 #5      N4     9    3   40    0     122.897    128.078     -5.181      0.515      0.844
 C2   N3 #6      C3     3    9   57    1     117.152    115.780      1.372      0.046      1.125
 N1   C3 #7      N3    55   57    9    1     123.039    128.143     -5.104      0.580      0.980
 N1   C3 #7      N5    55   57   55    0     123.100    126.476     -3.376      0.219      0.855
 N3   C3 #7      N5     9   57   55    1     113.860    128.143    -14.283      4.820      0.980
 C1   C4 #8      H1     1    1    5    0     111.667    110.549      1.118      0.017      0.636
 C1   C4 #8      H2     1    1    5    0     111.417    110.549      0.868      0.010      0.636
 C1   C4 #8      H3     1    1    5    0     111.128    110.549      0.579      0.005      0.636
 H1   C4 #8      H2     5    1    5    0     107.549    108.836     -1.287      0.019      0.516
 H1   C4 #8      H3     5    1    5    0     107.400    108.836     -1.436      0.024      0.516
 H2   C4 #8      H3     5    1    5    0     107.465    108.836     -1.371      0.021      0.516
 C1   C5 #9      H4     1    1    5    0     112.039    110.549      1.490      0.031      0.636
 C1   C5 #9      H5     1    1    5    0     111.022    110.549      0.473      0.003      0.636
 C1   C5 #9      H6     1    1    5    0     111.218    110.549      0.669      0.006      0.636
 H4   C5 #9      H5     5    1    5    0     107.222    108.836     -1.614      0.030      0.516
 H4   C5 #9      H6     5    1    5    0     107.960    108.836     -0.876      0.009      0.516
 H5   C5 #9      H6     5    1    5    0     107.152    108.836     -1.684      0.032      0.516
 C2   N4 #10     H8     3   40   28    0     118.282    114.808      3.474      0.181      0.700
 C2   N4 #10     H9     3   40   28    0     113.926    114.808     -0.882      0.012      0.700
 H8   N4 #10     H9    28   40   28    0     111.171    109.160      2.011      0.049      0.560
 C3   N5 #11     H10   57   55   36    0     115.263    119.499     -4.236      0.269      0.663
 C3   N5 #11     H11   57   55   36    0     124.261    119.499      4.762      0.319      0.663
 H10  N5 #11     H11   36   55   36    0     120.475    117.729      2.746      0.058      0.355
 N1   C6 #12     C7    55   37   37    0     121.113    120.163      0.950      0.020      1.002
 N1   C6 #12     C11   55   37   37    0     119.911    120.163     -0.252      0.001      1.002
 C7   C6 #12     C11   37   37   37    0     118.952    119.977     -1.025      0.016      0.669
 C6   C7 #13     C8    37   37   37    0     120.473    119.977      0.496      0.004      0.669
 C6   C7 #13     H12   37   37    5    0     120.909    120.571      0.338      0.001      0.563
 C8   C7 #13     H12   37   37    5    0     118.609    120.571     -1.962      0.048      0.563
 C7   C8 #14     C9    37   37   37    0     119.930    119.977     -0.047      0.000      0.669
 C7   C8 #14     H13   37   37    5    0     119.932    120.571     -0.639      0.005      0.563
 C9   C8 #14     H13   37   37    5    0     120.138    120.571     -0.433      0.002      0.563
 CL1  C9 #15     C8    12   37   37    0     119.872    118.495      1.377      0.039      0.950
 CL1  C9 #15     C10   12   37   37    0     119.881    118.495      1.386      0.040      0.950
 C8   C9 #15     C10   37   37   37    0     120.246    119.977      0.269      0.001      0.669
 C9   C10 #16    C11   37   37   37    0     119.754    119.977     -0.223      0.001      0.669
 C9   C10 #16    H14   37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C11  C10 #16    H14   37   37    5    0     119.995    120.571     -0.576      0.004      0.563
 C6   C11 #17    C10   37   37   37    0     120.638    119.977      0.661      0.006      0.669
 C6   C11 #17    H15   37   37    5    0     120.299    120.571     -0.272      0.001      0.563
 C10  C11 #17    H15   37   37    5    0     119.055    120.571     -1.516      0.029      0.563

     TOTAL ANGLE STRAIN ENERGY =     9.9630


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C3     1   55   57    0     120.369     -0.237      0.026     -0.003      0.166
 C3   N1 #2      C1    57   55    1    0     120.369     -0.237      0.014     -0.002      0.211
 C1   N1 #2      C6     1   55   37    0     120.271      3.236      0.026      0.064      0.300
 C6   N1 #2      C1    37   55    1    0     120.271      3.236      0.015      0.036      0.300
 C3   N1 #2      C6    57   55   37    0     119.359      3.543      0.014      0.037      0.300
 C6   N1 #2      C3    37   55   57    0     119.359      3.543      0.015      0.040      0.300
 N1   C1 #3      N2    55    1   40    0     106.346      0.560      0.026      0.011      0.300
 N2   C1 #3      N1    40    1   55    0     106.346      0.560     -0.005     -0.002      0.300
 N1   C1 #3      C4    55    1    1    0     110.330      2.726      0.026      0.054      0.300
 C4   C1 #3      N1     1    1   55    0     110.330      2.726      0.023      0.048      0.300
 N1   C1 #3      C5    55    1    1    0     112.577      4.973      0.026      0.099      0.300
 C5   C1 #3      N1     1    1   55    0     112.577      4.973      0.025      0.095      0.300
 N2   C1 #3      C4    40    1    1    0     109.085      0.407     -0.005     -0.002      0.300
 C4   C1 #3      N2     1    1   40    0     109.085      0.407      0.023      0.007      0.300
 N2   C1 #3      C5    40    1    1    0     107.502     -1.176     -0.005      0.005      0.300
 C5   C1 #3      N2     1    1   40    0     107.502     -1.176      0.025     -0.022      0.300
 C4   C1 #3      C5     1    1    1    0     110.808      1.200      0.023      0.015      0.206
 C5   C1 #3      C4     1    1    1    0     110.808      1.200      0.025      0.016      0.206
 C1   N2 #4      C2     1   40    3    0     120.611      2.292     -0.005     -0.009      0.300
 C2   N2 #4      C1     3   40    1    0     120.611      2.292     -0.029     -0.051      0.300
 C1   N2 #4      H7     1   40   28    0     115.803      3.429     -0.005     -0.011      0.238
 H7   N2 #4      C1    28   40    1    0     115.803      3.429     -0.005     -0.004      0.091
 C2   N2 #4      H7     3   40   28    0     117.017      2.209     -0.029     -0.037      0.228
 H7   N2 #4      C2    28   40    3    0     117.017      2.209     -0.005     -0.003      0.104
 N2   C2 #5      N3    40    3    9    0     122.960     -5.118     -0.029      0.098      0.260
 N3   C2 #5      N2     9    3   40    0     122.960     -5.118     -0.007      0.061      0.680
 N2   C2 #5      N4    40    3   40    0     114.084     -2.918     -0.029      0.104      0.482
 N4   C2 #5      N2    40    3   40    0     114.084     -2.918     -0.023      0.083      0.482
 N3   C2 #5      N4     9    3   40    0     122.897     -5.181     -0.007      0.062      0.680
 N4   C2 #5      N3    40    3    9    0     122.897     -5.181     -0.023      0.079      0.260
 C2   N3 #6      C3     3    9   57    2     117.152      1.372     -0.007     -0.007      0.300
 C3   N3 #6      C2    57    9    3    2     117.152      1.372     -0.002     -0.002      0.300
 N1   C3 #7      N3    55   57    9    1     123.039     -5.104      0.014     -0.054      0.300
 N3   C3 #7      N1     9   57   55    1     123.039     -5.104     -0.002      0.008      0.300
 N1   C3 #7      N5    55   57   55    0     123.100     -3.376      0.014     -0.015      0.125
 N5   C3 #7      N1    55   57   55    0     123.100     -3.376     -0.004      0.004      0.125
 N3   C3 #7      N5     9   57   55    1     113.860    -14.283     -0.002      0.023      0.300
 N5   C3 #7      N3    55   57    9    1     113.860    -14.283     -0.004      0.039      0.300
 C1   C4 #8      H1     1    1    5    0     111.667      1.118      0.023      0.015      0.227
 H1   C4 #8      C1     5    1    1    0     111.667      1.118      0.001      0.000      0.070
 C1   C4 #8      H2     1    1    5    0     111.417      0.868      0.023      0.012      0.227
 H2   C4 #8      C1     5    1    1    0     111.417      0.868      0.003      0.000      0.070
 C1   C4 #8      H3     1    1    5    0     111.128      0.579      0.023      0.008      0.227
 H3   C4 #8      C1     5    1    1    0     111.128      0.579      0.003      0.000      0.070
 H1   C4 #8      H2     5    1    5    0     107.549     -1.287      0.001      0.000      0.115
 H2   C4 #8      H1     5    1    5    0     107.549     -1.287      0.003     -0.001      0.115
 H1   C4 #8      H3     5    1    5    0     107.400     -1.436      0.001     -0.001      0.115
 H3   C4 #8      H1     5    1    5    0     107.400     -1.436      0.003     -0.001      0.115
 H2   C4 #8      H3     5    1    5    0     107.465     -1.371      0.003     -0.001      0.115
 H3   C4 #8      H2     5    1    5    0     107.465     -1.371      0.003     -0.001      0.115
 C1   C5 #9      H4     1    1    5    0     112.039      1.490      0.025      0.021      0.227
 H4   C5 #9      C1     5    1    1    0     112.039      1.490      0.002      0.001      0.070
 C1   C5 #9      H5     1    1    5    0     111.022      0.473      0.025      0.007      0.227
 H5   C5 #9      C1     5    1    1    0     111.022      0.473      0.004      0.000      0.070
 C1   C5 #9      H6     1    1    5    0     111.218      0.669      0.025      0.010      0.227
 H6   C5 #9      C1     5    1    1    0     111.218      0.669      0.003      0.000      0.070
 H4   C5 #9      H5     5    1    5    0     107.222     -1.614      0.002     -0.001      0.115
 H5   C5 #9      H4     5    1    5    0     107.222     -1.614      0.004     -0.002      0.115
 H4   C5 #9      H6     5    1    5    0     107.960     -0.876      0.002     -0.001      0.115
 H6   C5 #9      H4     5    1    5    0     107.960     -0.876      0.003     -0.001      0.115
 H5   C5 #9      H6     5    1    5    0     107.152     -1.684      0.004     -0.002      0.115
 H6   C5 #9      H5     5    1    5    0     107.152     -1.684      0.003     -0.002      0.115
 C2   N4 #10     H8     3   40   28    0     118.282      3.474     -0.023     -0.047      0.228
 H8   N4 #10     C2    28   40    3    0     118.282      3.474     -0.006     -0.005      0.104
 C2   N4 #10     H9     3   40   28    0     113.926     -0.882     -0.023      0.012      0.228
 H9   N4 #10     C2    28   40    3    0     113.926     -0.882     -0.001      0.000      0.104
 H8   N4 #10     H9    28   40   28    0     111.171      2.011     -0.006     -0.003      0.094
 H9   N4 #10     H8    28   40   28    0     111.171      2.011     -0.001     -0.001      0.094
 C3   N5 #11     H10   57   55   36    0     115.263     -4.236     -0.004      0.003      0.080
 H10  N5 #11     C3    36   55   57    0     115.263     -4.236     -0.003      0.003      0.093
 C3   N5 #11     H11   57   55   36    0     124.261      4.762     -0.004     -0.003      0.080
 H11  N5 #11     C3    36   55   57    0     124.261      4.762     -0.009     -0.010      0.093
 H10  N5 #11     H11   36   55   36    0     120.475      2.746     -0.003     -0.002      0.106
 H11  N5 #11     H10   36   55   36    0     120.475      2.746     -0.009     -0.006      0.106
 N1   C6 #12     C7    55   37   37    0     121.113      0.950      0.015      0.011      0.300
 C7   C6 #12     N1    37   37   55    0     121.113      0.950      0.026      0.019      0.300
 N1   C6 #12     C11   55   37   37    0     119.911     -0.252      0.015     -0.003      0.300
 C11  C6 #12     N1    37   37   55    0     119.911     -0.252      0.029     -0.006      0.300
 C7   C6 #12     C11   37   37   37    0     118.952     -1.025      0.026      0.027     -0.411
 C11  C6 #12     C7    37   37   37    0     118.952     -1.025      0.029      0.031     -0.411
 C6   C7 #13     C8    37   37   37    0     120.473      0.496      0.026     -0.013     -0.411
 C8   C7 #13     C6    37   37   37    0     120.473      0.496      0.025     -0.013     -0.411
 C6   C7 #13     H12   37   37    5    0     120.909      0.338      0.026      0.005      0.250
 H12  C7 #13     C6     5   37   37    0     120.909      0.338      0.003      0.001      0.279
 C8   C7 #13     H12   37   37    5    0     118.609     -1.962      0.025     -0.031      0.250
 H12  C7 #13     C8     5   37   37    0     118.609     -1.962      0.003     -0.004      0.279
 C7   C8 #14     C9    37   37   37    0     119.930     -0.047      0.025      0.001     -0.411
 C9   C8 #14     C7    37   37   37    0     119.930     -0.047      0.020      0.001     -0.411
 C7   C8 #14     H13   37   37    5    0     119.932     -0.639      0.025     -0.010      0.250
 H13  C8 #14     C7     5   37   37    0     119.932     -0.639      0.005     -0.002      0.279
 C9   C8 #14     H13   37   37    5    0     120.138     -0.433      0.020     -0.005      0.250
 H13  C8 #14     C9     5   37   37    0     120.138     -0.433      0.005     -0.001      0.279
 CL1  C9 #15     C8    12   37   37    0     119.872      1.377     -0.004     -0.007      0.500
 C8   C9 #15     CL1   37   37   12    0     119.872      1.377      0.020      0.020      0.300
 CL1  C9 #15     C10   12   37   37    0     119.881      1.386     -0.004     -0.007      0.500
 C10  C9 #15     CL1   37   37   12    0     119.881      1.386      0.019      0.020      0.300
 C8   C9 #15     C10   37   37   37    0     120.246      0.269      0.020     -0.005     -0.411
 C10  C9 #15     C8    37   37   37    0     120.246      0.269      0.019     -0.005     -0.411
 C9   C10 #16    C11   37   37   37    0     119.754     -0.223      0.019      0.004     -0.411
 C11  C10 #16    C9    37   37   37    0     119.754     -0.223      0.024      0.005     -0.411
 C9   C10 #16    H14   37   37    5    0     120.250     -0.321      0.019     -0.004      0.250
 H14  C10 #16    C9     5   37   37    0     120.250     -0.321      0.005     -0.001      0.279
 C11  C10 #16    H14   37   37    5    0     119.995     -0.576      0.024     -0.009      0.250
 H14  C10 #16    C11    5   37   37    0     119.995     -0.576      0.005     -0.002      0.279
 C6   C11 #17    C10   37   37   37    0     120.638      0.661      0.029     -0.020     -0.411
 C10  C11 #17    C6    37   37   37    0     120.638      0.661      0.024     -0.016     -0.411
 C6   C11 #17    H15   37   37    5    0     120.299     -0.272      0.029     -0.005      0.250
 H15  C11 #17    C6     5   37   37    0     120.299     -0.272      0.005     -0.001      0.279
 C10  C11 #17    H15   37   37    5    0     119.055     -1.516      0.024     -0.023      0.250
 H15  C11 #17    C10    5   37   37    0     119.055     -1.516      0.005     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8136


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   C6 #12         1 55 57 37        -0.368       0.000      0.020
 C1   N1   C6   C3 #7          1 55 37 57         0.367       0.000      0.020
 C3   N1   C6   C1 #3         57 55 37  1        -0.364       0.000      0.020
 C1   N2   C2   H7 #24         1 40  3 28       -26.117      -0.075     -0.005
 C1   N2   H7   C2 #5          1 40 28  3        24.887      -0.068     -0.005
 C2   N2   H7   C1 #3          3 40 28  1       -25.168      -0.069     -0.005
 N2   C2   N3   N4 #10        40  3  9 40         2.488       0.008      0.057
 N2   C2   N4   N3 #6         40  3 40  9        -2.286       0.007      0.057
 N3   C2   N4   N2 #4          9  3 40 40         2.486       0.008      0.057
 N1   C3   N3   N5 #11        55 57  9 55         0.246       0.000      0.080
 N1   C3   N5   N3 #6         55 57 55  9        -0.247       0.000      0.080
 N3   C3   N5   N1 #2          9 57 55 55         0.226       0.000      0.080
 C2   N4   H8   H9 #26         3 40 28 28        41.597      -0.266     -0.007
 C2   N4   H9   H8 #25         3 40 28 28       -39.762      -0.243     -0.007
 H8   N4   H9   C2 #5         28 40 28  3        38.825      -0.231     -0.007
 C3   N5   H10  H11 #28       57 55 36 36         0.343       0.000      0.020
 C3   N5   H11  H10 #27       57 55 36 36        -0.375       0.000      0.020
 H10  N5   H11  C3 #7         36 55 36 57         0.360       0.000      0.020
 N1   C6   C7   C11 #17       55 37 37 37        -1.560       0.002      0.035
 N1   C6   C11  C7 #13        55 37 37 37         1.541       0.002      0.035
 C7   C6   C11  N1 #2         37 37 37 55        -1.527       0.002      0.035
 C6   C7   C8   H12 #29       37 37 37  5         0.942       0.000      0.015
 C6   C7   H12  C8 #14        37 37  5 37        -0.946       0.000      0.015
 C8   C7   H12  C6 #12        37 37  5 37         0.925       0.000      0.015
 C7   C8   C9   H13 #30       37 37 37  5         0.141       0.000      0.015
 C7   C8   H13  C9 #15        37 37  5 37        -0.141       0.000      0.015
 C9   C8   H13  C7 #13        37 37  5 37         0.141       0.000      0.015
 CL1  C9   C8   C10 #16       12 37 37 37         0.321       0.000      0.035
 CL1  C9   C10  C8 #14        12 37 37 37        -0.321       0.000      0.035
 C8   C9   C10  CL1 #1        37 37 37 12         0.322       0.000      0.035
 C9   C10  C11  H14 #31       37 37 37  5        -0.285       0.000      0.015
 C9   C10  H14  C11 #17       37 37  5 37         0.286       0.000      0.015
 C11  C10  H14  C9 #15        37 37  5 37        -0.286       0.000      0.015
 C6   C11  C10  H15 #32       37 37 37  5         0.881       0.000      0.015
 C6   C11  H15  C10 #16       37 37  5 37        -0.878       0.000      0.015
 C10  C11  H15  C6 #12        37 37  5 37         0.868       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9215


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C9 #15     C8 #14     C7       12  37  37  37     0    -179.897     0.000   0.000   7.000   0.000
 CL1  C9 #15     C8 #14     H13      12  37  37   5     0      -0.060     0.000   0.000   7.000   0.000
 CL1  C9 #15     C10 #16    C11      12  37  37  37     0     179.824     0.000   0.000   7.000   0.000
 CL1  C9 #15     C10 #16    H14      12  37  37   5     0      -0.506     0.001   0.000   7.000   0.000
 N1   C1 #3      N2 #4      C2       55   1  40   3     0      34.996     0.093   0.000   0.000   0.250
 N1   C1 #3      N2 #4      H7       55   1  40  28     0    -174.276     0.006   0.000   0.000   0.250
 N1   C1 #3      C4 #8      H1       55   1   1   5     0      69.865     0.020   0.000   0.000   0.300
 N1   C1 #3      C4 #8      H2       55   1   1   5     0     -50.422     0.018   0.000   0.000   0.300
 N1   C1 #3      C4 #8      H3       55   1   1   5     0    -170.235     0.019   0.000   0.000   0.300
 N1   C1 #3      C5 #9      H4       55   1   1   5     0     -65.604     0.006   0.000   0.000   0.300
 N1   C1 #3      C5 #9      H5       55   1   1   5     0     174.544     0.006   0.000   0.000   0.300
 N1   C1 #3      C5 #9      H6       55   1   1   5     0      55.328     0.004   0.000   0.000   0.300
 N1   C3 #7      N3 #6      C2       55  57   9   3     1      12.942     0.090   0.000   1.800   0.000
 N1   C3 #7      N5 #11     H10      55  57  55  36     0    -179.581     0.001   0.273   8.025   0.692
 N1   C3 #7      N5 #11     H11      55  57  55  36     0       0.834     0.966   0.273   8.025   0.692
 N1   C6 #12     C7 #13     C8       55  37  37  37     0     179.052     0.002   0.000   7.000   0.000
 N1   C6 #12     C7 #13     H12      55  37  37   5     0       0.150     0.000   0.000   7.000   0.000
 N1   C6 #12     C11 #17    C10      55  37  37  37     0    -179.149     0.002   0.000   7.000   0.000
 N1   C6 #12     C11 #17    H15      55  37  37   5     0       1.872     0.007   0.000   7.000   0.000
 C1   N1 #2      C3 #7      N3        1  55  57   9     0       2.838     0.025   0.000  10.000   0.000
 C1   N1 #2      C3 #7      N5        1  55  57  55     0    -176.867     0.036  -0.428  12.044   0.000
 C1   N1 #2      C6 #12     C7        1  55  37  37     0      79.351     4.636   0.000   4.800   0.000
 C1   N1 #2      C6 #12     C11       1  55  37  37     0    -102.449     4.577   0.000   4.800   0.000
 C1   N2 #4      C2 #5      N3        1  40   3   9     0     -23.979     0.644   0.000   3.900   0.000
 C1   N2 #4      C2 #5      N4        1  40   3  40     0     158.746     0.512   0.000   3.900   0.000
 N2   C1 #3      N1 #2      C3       40   1  55  57     0     -24.800     0.000   0.000   0.000   0.000
 N2   C1 #3      N1 #2      C6       40   1  55  37     0     154.774     0.000   0.000   0.000   0.000
 N2   C1 #3      C4 #8      H1       40   1   1   5     0    -173.661     0.008   0.000   0.000   0.300
 N2   C1 #3      C4 #8      H2       40   1   1   5     0      66.052     0.007   0.000   0.000   0.300
 N2   C1 #3      C4 #8      H3       40   1   1   5     0     -53.762     0.008   0.000   0.000   0.300
 N2   C1 #3      C5 #9      H4       40   1   1   5     0     177.606     0.001   0.000   0.000   0.300
 N2   C1 #3      C5 #9      H5       40   1   1   5     0      57.754     0.001   0.000   0.000   0.300
 N2   C1 #3      C5 #9      H6       40   1   1   5     0     -61.462     0.000   0.000   0.000   0.300
 N2   C2 #5      N3 #6      C3       40   3   9  57     0      -2.549     0.032   0.000  16.000   0.000
 N2   C2 #5      N4 #10     H8       40   3  40  28     0     -40.441     1.669   0.178   3.149   0.778
 N2   C2 #5      N4 #10     H9       40   3  40  28     0    -173.865     0.056   0.178   3.149   0.778
 C2   N2 #4      C1 #3      C4        3  40   1   1     0     -83.990     0.086   0.000   0.000   0.250
 C2   N2 #4      C1 #3      C5        3  40   1   1     0     155.794     0.088   0.000   0.000   0.250
 C2   N3 #6      C3 #7      N5        3   9  57  55     1    -167.328     0.087   0.000   1.800   0.000
 N3   C2 #5      N2 #4      H7        9   3  40  28     0    -174.366     0.037   1.496   4.369  -0.417
 N3   C2 #5      N4 #10     H8        9   3  40  28     0     142.282     1.501   1.496   4.369  -0.417
 N3   C2 #5      N4 #10     H9        9   3  40  28     0       8.858     1.196   1.496   4.369  -0.417
 N3   C3 #7      N1 #2      C6        9  57  55  37     0    -176.740     0.032   0.000  10.000   0.000
 N3   C3 #7      N5 #11     H10       9  57  55  36     2       0.689     0.001   0.000   4.800   0.000
 N3   C3 #7      N5 #11     H11       9  57  55  36     2    -178.896     0.002   0.000   4.800   0.000
 C3   N1 #2      C1 #3      C4       57  55   1   1     0      93.368     0.000   0.000   0.000   0.000
 C3   N1 #2      C1 #3      C5       57  55   1   1     0    -142.275     0.000   0.000   0.000   0.000
 C3   N1 #2      C6 #12     C7       57  55  37  37     0    -101.071     4.623   0.000   4.800   0.000
 C3   N1 #2      C6 #12     C11      57  55  37  37     0      77.129     4.562   0.000   4.800   0.000
 C3   N3 #6      C2 #5      N4       57   9   3  40     0     174.488     0.148   0.000  16.000   0.000
 C4   C1 #3      N1 #2      C6        1   1  55  37     0     -87.058     0.000   0.000   0.000   0.000
 C4   C1 #3      N2 #4      H7        1   1  40  28     0      66.737     0.008   0.000   0.000   0.250
 C4   C1 #3      C5 #9      H4        1   1   1   5     0      58.489     0.029   0.639  -0.630   0.264
 C4   C1 #3      C5 #9      H5        1   1   1   5     0     -61.363    -0.012   0.639  -0.630   0.264
 C4   C1 #3      C5 #9      H6        1   1   1   5     0     179.421     0.000   0.639  -0.630   0.264
 C5   C1 #3      N1 #2      C6        1   1  55  37     0      37.299     0.000   0.000   0.000   0.000
 C5   C1 #3      N2 #4      H7        1   1  40  28     0     -53.479     0.007   0.000   0.000   0.250
 C5   C1 #3      C4 #8      H1        1   1   1   5     0     -55.502     0.076   0.639  -0.630   0.264
 C5   C1 #3      C4 #8      H2        1   1   1   5     0    -175.789     0.001   0.639  -0.630   0.264
 C5   C1 #3      C4 #8      H3        1   1   1   5     0      64.398    -0.051   0.639  -0.630   0.264
 N4   C2 #5      N2 #4      H7       40   3  40  28     0       8.359     0.985   0.178   3.149   0.778
 N5   C3 #7      N1 #2      C6       55  57  55  37     0       3.555     0.038   0.000  10.000   0.000
 C6   C7 #13     C8 #14     C9       37  37  37  37     0      -0.254     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H13      37  37  37   5     0     179.908     0.000   0.000   7.000   0.000
 C6   C11 #17    C10 #16    C9       37  37  37  37     0       0.401     0.000   0.000   7.000   0.000
 C6   C11 #17    C10 #16    H14      37  37  37   5     0    -179.270     0.001   0.000   7.000   0.000
 C7   C6 #12     C11 #17    C10      37  37  37  37     0      -0.910     0.002   0.000   7.000   0.000
 C7   C6 #12     C11 #17    H15      37  37  37   5     0    -179.890     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0      -0.269     0.000   0.000   7.000   0.000
 C8   C7 #13     C6 #12     C11      37  37  37  37     0       0.835     0.001   0.000   7.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.196     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H14      37  37  37   5     0     179.866     0.000   0.000   7.000   0.000
 C9   C8 #14     C7 #13     H12      37  37  37   5     0     178.673     0.004   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H15      37  37  37   5     0     179.393     0.001   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H13      37  37  37   5     0     179.568     0.000   0.000   7.000   0.000
 C11  C6 #12     C7 #13     H12      37  37  37   5     0    -178.067     0.008   0.000   7.000   0.000
 H12  C7 #13     C8 #14     H13       5  37  37   5     0      -1.164     0.003   0.000   7.000   0.000
 H14  C10 #16    C11 #17    H15       5  37  37   5     0      -0.278     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    26.9168


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -270.507    31.722    70.529   -38.808  -326.161    23.932

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #2       2.667    2.640    4.075   -1.435  -34.928  3.846  0.068 
 N3 #6      C1 #3       2.818    1.547    2.620   -1.072  -48.534  3.867  0.069 
 C3 #7      N2 #4       2.627    3.594    5.353   -1.759  -69.340  3.890  0.070 
 C4 #8      C2 #5       3.156    0.431    1.023   -0.592    0.000  3.961  0.068 
 C4 #8      N3 #6       3.535   -0.036    0.213   -0.249    0.000  3.867  0.069 
 C4 #8      C3 #7       3.286    0.150    0.573   -0.423    0.000  3.914  0.068 
 C5 #9      C2 #5       3.637   -0.039    0.198   -0.237    0.000  3.961  0.068 
 C5 #9      N3 #6       4.158   -0.059    0.027   -0.086    0.000  3.867  0.069 
 C5 #9      C3 #7       3.664   -0.053    0.156   -0.208    0.000  3.914  0.068 
 N4 #10     N1 #2       4.011   -0.064    0.034   -0.098   48.163  3.791  0.071 
 N4 #10     C1 #3       3.574   -0.035    0.218   -0.253  -50.155  3.914  0.070 
 N4 #10     C3 #7       3.507   -0.020    0.255   -0.275  -54.151  3.890  0.070 
 N4 #10     C4 #8       4.113   -0.064    0.037   -0.101    0.000  3.914  0.070 
 N5 #11     C1 #3       3.674   -0.064    0.112   -0.176  -43.324  3.819  0.068 
 N5 #11     N2 #4       3.925   -0.068    0.046   -0.113   51.622  3.791  0.071 
 N5 #11     C2 #5       3.389    0.016    0.324   -0.308  -30.050  3.846  0.068 
 C6 #12     CL1 #1      4.521   -0.110    0.044   -0.154   -4.488  4.142  0.136 
 C6 #12     N2 #4       3.590    0.008    0.308   -0.300  -19.560  4.055  0.068 
 C6 #12     C2 #5       4.023   -0.066    0.084   -0.150   15.651  4.095  0.067 
 C6 #12     N3 #6       3.584   -0.006    0.273   -0.278  -15.570  4.015  0.066 
 C6 #12     C4 #8       3.253    0.411    0.986   -0.575    0.000  4.075  0.067 
 C6 #12     C5 #9       2.889    2.046    3.274   -1.228    0.000  4.075  0.067 
 C6 #12     N5 #11      2.724    2.846    4.318   -1.472  -23.639  3.975  0.064 
 C7 #13     CL1 #1      3.997   -0.130    0.214   -0.344    1.634  4.142  0.136 
 C7 #13     C1 #3       3.248    0.421    1.001   -0.580   -9.725  4.075  0.067 
 C7 #13     N2 #4       4.551   -0.049    0.015   -0.064    8.869  4.055  0.068 
 C7 #13     N3 #6       4.516   -0.047    0.014   -0.061    7.102  4.015  0.066 
 C7 #13     C3 #7       3.294    0.298    0.807   -0.509  -10.165  4.055  0.066 
 C7 #13     C4 #8       3.425    0.143    0.555   -0.412    0.000  4.075  0.067 
 C7 #13     C5 #9       3.656   -0.013    0.257   -0.270    0.000  4.075  0.067 
 C7 #13     N5 #11      3.512    0.011    0.298   -0.288   10.549  3.975  0.064 
 C8 #14     N1 #2       3.684   -0.044    0.167   -0.211    6.932  3.975  0.064 
 C8 #14     C1 #3       4.524   -0.050    0.017   -0.067   -9.351  4.075  0.067 
 C8 #14     C3 #7       4.516   -0.049    0.016   -0.065   -9.925  4.055  0.066 
 C8 #14     C5 #9       4.627   -0.045    0.013   -0.058    0.000  4.075  0.067 
 C8 #14     N5 #11      4.487   -0.045    0.013   -0.058    8.283  3.975  0.064 
 C9 #15     N1 #2       4.171   -0.059    0.035   -0.094   -9.649  3.975  0.064 
 C9 #15     C6 #12      2.804    3.831    5.643   -1.812    5.390  4.193  0.068 
 C10 #16    N1 #2       3.678   -0.043    0.171   -0.213    6.944  3.975  0.064 
 C10 #16    C1 #3       4.649   -0.044    0.012   -0.056   -9.102  4.075  0.067 
 C10 #16    C3 #7       4.376   -0.055    0.025   -0.080  -10.239  4.055  0.066 
 C10 #16    C5 #9       4.424   -0.055    0.023   -0.078    0.000  4.075  0.067 
 C10 #16    N5 #11      4.252   -0.056    0.027   -0.083    8.736  3.975  0.064 
 C10 #16    C7 #13      2.793    3.980    5.837   -1.858    1.971  4.193  0.068 
 C11 #17    CL1 #1      3.995   -0.130    0.216   -0.346    1.635  4.142  0.136 
 C11 #17    C1 #3       3.420    0.148    0.563   -0.416   -9.244  4.075  0.067 
 C11 #17    N2 #4       4.328   -0.059    0.029   -0.089    9.319  4.055  0.068 
 C11 #17    N3 #6       4.323   -0.056    0.025   -0.082    7.416  4.015  0.066 
 C11 #17    C3 #7       3.098    0.800    1.555   -0.755  -10.796  4.055  0.066 
 C11 #17    C4 #8       4.487   -0.052    0.019   -0.071    0.000  4.075  0.067 
 C11 #17    C5 #9       3.395    0.177    0.613   -0.436    0.000  4.075  0.067 
 C11 #17    N5 #11      3.204    0.334    0.855   -0.521   11.547  3.975  0.064 
 C11 #17    C8 #14      2.789    4.043    5.921   -1.877    1.974  4.193  0.068 
 H1 #18     N1 #2       2.827    0.097    0.318   -0.221    0.000  3.409  0.033 
 H1 #18     N2 #4       3.381   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H1 #18     C3 #7       3.832   -0.025    0.011   -0.036    0.000  3.563  0.029 
 H1 #18     C5 #9       2.755    0.331    0.649   -0.317    0.000  3.599  0.028 
 H1 #18     C6 #12      3.144    0.073    0.239   -0.166    0.000  3.793  0.025 
 H1 #18     C7 #13      2.910    0.281    0.555   -0.274    0.000  3.793  0.025 
 H1 #18     C8 #14      4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H2 #19     N1 #2       2.673    0.271    0.588   -0.317    0.000  3.409  0.033 
 H2 #19     N2 #4       2.746    0.318    0.640   -0.322    0.000  3.563  0.030 
 H2 #19     C2 #5       3.003    0.087    0.276   -0.189    0.000  3.633  0.027 
 H2 #19     N3 #6       3.164   -0.012    0.106   -0.118    0.000  3.489  0.031 
 H2 #19     C3 #7       3.077    0.025    0.175   -0.149    0.000  3.563  0.029 
 H2 #19     C5 #9       3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2 #19     C6 #12      3.570   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H2 #19     C7 #13      3.651   -0.023    0.040   -0.063    0.000  3.793  0.025 
 H3 #20     N1 #2       3.425   -0.033    0.031   -0.064    0.000  3.409  0.033 
 H3 #20     N2 #4       2.646    0.526    0.934   -0.408    0.000  3.563  0.030 
 H3 #20     C2 #5       3.500   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H3 #20     C5 #9       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H4 #21     N1 #2       2.840    0.087    0.302   -0.215    0.000  3.409  0.033 
 H4 #21     N2 #4       3.370   -0.025    0.060   -0.085    0.000  3.563  0.030 
 H4 #21     C4 #8       2.784    0.284    0.580   -0.296    0.000  3.599  0.028 
 H4 #21     C6 #12      2.734    0.626    1.035   -0.408    0.000  3.793  0.025 
 H4 #21     C7 #13      3.161    0.065    0.226   -0.161    0.000  3.793  0.025 
 H4 #21     C8 #14      3.918   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H4 #21     C10 #16     3.972   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H4 #21     C11 #17     3.228    0.037    0.177   -0.140    0.000  3.793  0.025 
 H4 #21     H1 #18      2.566    0.019    0.131   -0.112    0.000  2.970  0.022 
 H5 #22     N1 #2       3.454   -0.032    0.028   -0.060    0.000  3.409  0.033 
 H5 #22     N2 #4       2.646    0.525    0.932   -0.407    0.000  3.563  0.030 
 H5 #22     C4 #8       2.792    0.272    0.563   -0.291    0.000  3.599  0.028 
 H5 #22     C6 #12      3.960   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #22     H1 #18      3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5 #22     H3 #20      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H6 #23     N1 #2       2.751    0.168    0.432   -0.264    0.000  3.409  0.033 
 H6 #23     N2 #4       2.679    0.449    0.826   -0.377    0.000  3.563  0.030 
 H6 #23     C2 #5       3.799   -0.026    0.015   -0.041    0.000  3.633  0.027 
 H6 #23     C3 #7       3.752   -0.026    0.015   -0.041    0.000  3.563  0.029 
 H6 #23     C4 #8       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H6 #23     C6 #12      3.032    0.148    0.359   -0.210    0.000  3.793  0.025 
 H6 #23     C11 #17     3.086    0.107    0.295   -0.188    0.000  3.793  0.025 
 H7 #24     N1 #2       3.272   -0.034    0.022   -0.056  -20.777  3.146  0.036 
 H7 #24     C4 #8       2.749    0.073    0.280   -0.207    0.000  3.276  0.033 
 H7 #24     C5 #9       2.621    0.196    0.477   -0.281    0.000  3.276  0.033 
 H7 #24     N4 #10      2.378   -0.009    0.053   -0.062  -34.878  2.602  0.017 
 H7 #24     H3 #20      2.552   -0.011    0.065   -0.076    0.000  2.792  0.021 
 H7 #24     H5 #22      2.431    0.013    0.117   -0.104    0.000  2.792  0.021 
 H7 #24     H6 #23      2.955   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H8 #25     N2 #4       2.503   -0.016    0.028   -0.045  -31.963  2.602  0.017 
 H8 #25     H7 #24      2.240    0.026    0.144   -0.118   23.203  2.614  0.022 
 H9 #26     N3 #6       2.465   -0.017    0.029   -0.045  -25.786  2.561  0.018 
 H10 #27    N1 #2       3.201   -0.035    0.029   -0.064  -23.885  3.146  0.036 
 H10 #27    C2 #5       3.576   -0.027    0.012   -0.039   22.667  3.299  0.033 
 H10 #27    N3 #6       2.311   -0.005    0.063   -0.069  -30.896  2.561  0.018 
 H11 #28    N1 #2       2.625    0.092    0.326   -0.234  -29.030  3.146  0.036 
 H11 #28    C6 #12      2.483    0.691    1.172   -0.481   20.590  3.403  0.031 
 H11 #28    C7 #13      3.087   -0.012    0.106   -0.118   -7.146  3.403  0.031 
 H11 #28    C10 #16     3.569   -0.029    0.017   -0.046   -6.193  3.403  0.031 
 H11 #28    C11 #17     2.779    0.128    0.362   -0.234   -7.924  3.403  0.031 
 H12 #29    N1 #2       2.675    0.268    0.583   -0.316   -9.499  3.409  0.033 
 H12 #29    C1 #3       3.270   -0.012    0.093   -0.105   12.882  3.599  0.028 
 H12 #29    C3 #7       3.458   -0.028    0.042   -0.070   12.919  3.563  0.029 
 H12 #29    C4 #8       2.963    0.097    0.295   -0.199    0.000  3.599  0.028 
 H12 #29    C9 #15      3.393   -0.003    0.098   -0.102    1.921  3.793  0.025 
 H12 #29    C10 #16     3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H12 #29    C11 #17     3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H12 #29    H1 #18      2.347    0.157    0.355   -0.198    0.000  2.970  0.022 
 H12 #29    H2 #19      3.005   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H13 #30    CL1 #1      2.848    0.601    1.186   -0.585   -2.281  3.713  0.053 
 H13 #30    C6 #12      3.414   -0.006    0.091   -0.098    3.763  3.793  0.025 
 H13 #30    C10 #16     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #30    C11 #17     3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H13 #30    H12 #29     2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H14 #31    CL1 #1      2.850    0.596    1.179   -0.583   -2.280  3.713  0.053 
 H14 #31    C6 #12      3.418   -0.007    0.090   -0.097    3.759  3.793  0.025 
 H14 #31    C7 #13      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H14 #31    C8 #14      3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H15 #32    N1 #2       2.646    0.317    0.656   -0.339   -9.603  3.409  0.033 
 H15 #32    C1 #3       3.547   -0.028    0.034   -0.062   11.889  3.599  0.028 
 H15 #32    C3 #7       3.118    0.013    0.150   -0.137   14.305  3.563  0.029 
 H15 #32    C5 #9       3.453   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H15 #32    N5 #11      3.279   -0.031    0.054   -0.084  -11.287  3.409  0.033 
 H15 #32    C7 #13      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H15 #32    C8 #14      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H15 #32    C9 #15      3.395   -0.003    0.098   -0.101    1.920  3.793  0.025 
 H15 #32    H6 #23      2.840   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H15 #32    H14 #31     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DABHAP

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          17
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    N7 #7        40    S8 #8        18
 O9 #9        32    O10 #10      32    N11 #11       9    C12 #12       3
 C13 #13       2    C14 #14       2    N15 #15       9    C16 #16       3
 N17 #17      40    O18 #18       6    C19 #19       1    C20 #20       1
 H2 #21        5    H3 #22        5    H5 #23        5    H6 #24        5
 H7 #25       28    H71 #26      28    H13 #27       5    H17 #28      28
 H19 #29       5    H191 #30      5    H192 #31      5    H20 #32       5
 H201 #33      5    H202 #34      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     N7 #7       NC=C   S8 #8       SO2N
 O9 #9       O2S    O10 #10     O2S    N11 #11     N=C    C12 #12     C=N 
 C13 #13     C=C    C14 #14     C=C    N15 #15     N=C    C16 #16     C=N 
 N17 #17     NC=N   O18 #18     OC=C   C19 #19     CR     C20 #20     CR  
 H2 #21      HC     H3 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HNCC   H71 #26     HNCC   H13 #27     HC     H17 #28     HNCN
 H19 #29     HC     H191 #30    HC     H192 #31    HC     H20 #32     HC  
 H201 #33    HC     H202 #34    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.009
 C5 #5     -0.150    C6 #6     -0.150    N7 #7     -0.900    S8 #8      1.497
 O9 #9     -0.650    O10 #10   -0.650    N11 #11   -0.638    C12 #12    0.486
 C13 #13   -0.136    C14 #14    0.248    N15 #15   -0.621    C16 #16    0.439
 N17 #17   -0.500    O18 #18   -0.357    C19 #19    0.280    C20 #20    0.061
 H2 #21     0.150    H3 #22     0.150    H5 #23     0.150    H6 #24     0.150
 H7 #25     0.400    H71 #26    0.400    H13 #27    0.150    H17 #28    0.400
 H19 #29    0.000    H191 #30   0.000    H192 #31   0.000    H20 #32    0.000
 H201 #33   0.000    H202 #34   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    S8 #8      0.000
 O9 #9      0.000    O10 #10    0.000    N11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    N15 #15    0.000    C16 #16    0.000
 N17 #17    0.000    O18 #18    0.000    C19 #19    0.000    C20 #20    0.000
 H2 #21     0.000    H3 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H71 #26    0.000    H13 #27    0.000    H17 #28    0.000
 H19 #29    0.000    H191 #30   0.000    H192 #31   0.000    H20 #32    0.000
 H201 #33   0.000    H202 #34   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -61.26979
 
 Bond Stretching          2.16650
 Angle Bending           16.77954
 Out-of-Plane Bending     0.75437
 Stretch-Bend             0.36669
 Bond Torsion
     Rotatable Bonds      5.32220
     Ring Bonds           0.93177
     Total Torsion        6.25396
 Nonbonded
     vdW Repulsion       72.14803
     vdW Attraction     -37.48184
     Net vdW             34.66618
 Electrostatic         -122.25704
 
     RMS gradient =  2.35E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.399    1.374    0.025     0.243     5.573
 C1 #1      C6 #6         37   37     0      1.399    1.374    0.025     0.240     5.573
 C1 #1      N7 #7         37   40     0      1.399    1.398    0.001     0.000     6.168
 C2 #2      C3 #3         37   37     0      1.397    1.374    0.023     0.206     5.573
 C2 #2      H2 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #3      C4 #4         37   37     0      1.395    1.374    0.021     0.177     5.573
 C3 #3      H3 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #4      C5 #5         37   37     0      1.397    1.374    0.023     0.194     5.573
 C4 #4      S8 #8         37   18     0      1.783    1.770    0.013     0.040     3.281
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.200     5.573
 C5 #5      H5 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      H6 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 N7 #7      H7 #25        40   28     0      1.015    1.018   -0.003     0.003     6.576
 N7 #7      H71 #26       40   28     0      1.015    1.018   -0.003     0.004     6.576
 S8 #8      O9 #9         18   32     0      1.450    1.450    0.000     0.000    10.748
 S8 #8      O10 #10       18   32     0      1.450    1.450    0.000     0.000    10.748
 S8 #8      N11 #11       18    9     0      1.619    1.626   -0.007     0.015     4.465
 N11 #11    C12 #12        9    3     0      1.295    1.290    0.005     0.020    10.077
 C12 #12    C13 #13        3    2     1      1.488    1.468    0.020     0.132     4.565
 C12 #12    N17 #17        3   40     0      1.371    1.370    0.001     0.000     6.110
 C13 #13    C14 #14        2    2     0      1.346    1.333    0.013     0.104     9.505
 C13 #13    H13 #27        2    5     0      1.079    1.083   -0.004     0.007     5.170
 C14 #14    N15 #15        2    9     1      1.384    1.360    0.024     0.262     6.385
 C14 #14    O18 #18        2    6     0      1.391    1.373    0.018     0.123     5.520
 N15 #15    C16 #16        9    3     0      1.301    1.290    0.011     0.082    10.077
 C16 #16    N17 #17        3   40     0      1.368    1.370   -0.002     0.002     6.110
 C16 #16    C20 #20        3    1     0      1.505    1.492    0.013     0.050     4.190
 N17 #17    H17 #28       40   28     0      1.011    1.018   -0.007     0.024     6.576
 O18 #18    C19 #19        6    1     0      1.424    1.418    0.006     0.012     5.047
 C19 #19    H19 #29        1    5     0      1.095    1.093    0.002     0.002     4.766
 C19 #19    H191 #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 C19 #19    H192 #31       1    5     0      1.095    1.093    0.002     0.002     4.766
 C20 #20    H20 #32        1    5     0      1.093    1.093    0.000     0.000     4.766
 C20 #20    H201 #33       1    5     0      1.094    1.093    0.001     0.000     4.766
 C20 #20    H202 #34       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.1665


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.875    119.977     -1.102      0.018      0.669
 C2   C1 #1      N7    37   37   40    0     120.119    121.633     -1.514      0.053      1.045
 C6   C1 #1      N7    37   37   40    0     120.141    121.633     -1.492      0.052      1.045
 C1   C2 #2      C3    37   37   37    0     120.845    119.977      0.868      0.011      0.669
 C1   C2 #2      H2    37   37    5    0     120.131    120.571     -0.440      0.002      0.563
 C3   C2 #2      H2    37   37    5    0     119.024    120.571     -1.547      0.030      0.563
 C2   C3 #3      C4    37   37   37    0     119.284    119.977     -0.693      0.007      0.669
 C2   C3 #3      H3    37   37    5    0     119.649    120.571     -0.922      0.011      0.563
 C4   C3 #3      H3    37   37    5    0     121.060    120.571      0.489      0.003      0.563
 C3   C4 #4      C5    37   37   37    0     120.678    119.977      0.701      0.007      0.669
 C3   C4 #4      S8    37   37   18    0     120.188    113.991      6.197      0.829      1.029
 C5   C4 #4      S8    37   37   18    0     119.134    113.991      5.143      0.575      1.029
 C4   C5 #5      C6    37   37   37    0     119.350    119.977     -0.627      0.006      0.669
 C4   C5 #5      H5    37   37    5    0     120.742    120.571      0.171      0.000      0.563
 C6   C5 #5      H5    37   37    5    0     119.893    120.571     -0.678      0.006      0.563
 C1   C6 #6      C5    37   37   37    0     120.773    119.977      0.796      0.009      0.669
 C1   C6 #6      H6    37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C5   C6 #6      H6    37   37    5    0     119.121    120.571     -1.450      0.026      0.563
 C1   N7 #7      H7    37   40   28    0     114.149    110.288      3.861      0.211      0.662
 C1   N7 #7      H71   37   40   28    0     114.243    110.288      3.955      0.221      0.662
 H7   N7 #7      H71   28   40   28    0     112.329    109.160      3.169      0.121      0.560
 C4   S8 #8      O9    37   18   32    0     107.540    105.280      2.260      0.165      1.497
 C4   S8 #8      O10   37   18   32    0     105.425    105.280      0.145      0.001      1.497
 C4   S8 #8      N11   37   18    9    0     104.751    102.378      2.373      0.165      1.358
 O9   S8 #8      O10   32   18   32    0     120.009    120.924     -0.915      0.029      1.569
 O9   S8 #8      N11   32   18    9    0     109.602    109.945     -0.343      0.004      1.583
 O10  S8 #8      N11   32   18    9    0     108.412    109.945     -1.533      0.082      1.583
 S8   N11 #11    C12   18    9    3    0     124.357    114.743      9.614      2.278      1.205
 N11  C12 #12    C13    9    3    2    1     128.660    122.253      6.407      0.714      0.831
 N11  C12 #12    N17    9    3   40    0     117.093    128.078    -10.985      2.404      0.844
 C13  C12 #12    N17    2    3   40    1     114.243    123.437     -9.194      1.794      0.910
 C12  C13 #13    C14    3    2    2    1     117.464    111.297      6.167      0.435      0.545
 C12  C13 #13    H13    3    2    5    1     121.937    117.291      4.646      0.223      0.487
 C14  C13 #13    H13    2    2    5    0     120.597    121.004     -0.407      0.002      0.535
 C13  C14 #14    N15    2    2    9    1     124.883    123.536      1.347      0.038      0.960
 C13  C14 #14    O18    2    2    6    0     115.755    121.267     -5.512      0.773      1.117
 N15  C14 #14    O18    9    2    6    1     119.362    120.520     -1.158      0.036      1.214
 C14  N15 #15    C16    2    9    3    1     117.067    109.856      7.211      1.344      1.242
 N15  C16 #16    N17    9    3   40    0     122.772    128.078     -5.306      0.540      0.844
 N15  C16 #16    C20    9    3    1    0     118.899    119.788     -0.889      0.017      0.978
 N17  C16 #16    C20   40    3    1    0     118.327    118.457     -0.130      0.000      0.979
 C12  N17 #17    C16    3   40    3    0     123.558    128.240     -4.682      0.438      0.883
 C12  N17 #17    H17    3   40   28    0     116.420    114.808      1.612      0.039      0.700
 C16  N17 #17    H17    3   40   28    0     120.020    114.808      5.212      0.402      0.700
 C14  O18 #18    C19    2    6    1    0     114.324    103.614     10.710      2.250      0.967
 O18  C19 #19    H19    6    1    5    0     111.076    108.577      2.499      0.105      0.781
 O18  C19 #19    H191   6    1    5    0     107.813    108.577     -0.764      0.010      0.781
 O18  C19 #19    H192   6    1    5    0     111.123    108.577      2.546      0.109      0.781
 H19  C19 #19    H191   5    1    5    0     107.824    108.836     -1.012      0.012      0.516
 H19  C19 #19    H192   5    1    5    0     110.989    108.836      2.153      0.052      0.516
 H191 C19 #19    H192   5    1    5    0     107.849    108.836     -0.987      0.011      0.516
 C16  C20 #20    H20    3    1    5    0     110.737    108.385      2.352      0.078      0.650
 C16  C20 #20    H201   3    1    5    0     109.485    108.385      1.100      0.017      0.650
 C16  C20 #20    H202   3    1    5    0     109.256    108.385      0.871      0.011      0.650
 H20  C20 #20    H201   5    1    5    0     109.142    108.836      0.306      0.001      0.516
 H20  C20 #20    H202   5    1    5    0     109.160    108.836      0.324      0.001      0.516
 H201 C20 #20    H202   5    1    5    0     109.034    108.836      0.198      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.7795


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.875     -1.102      0.025      0.029     -0.411
 C6   C1 #1      C2    37   37   37    0     118.875     -1.102      0.025      0.029     -0.411
 C2   C1 #1      N7    37   37   40    0     120.119     -1.514      0.025     -0.041      0.429
 N7   C1 #1      C2    40   37   37    0     120.119     -1.514      0.001     -0.002      0.901
 C6   C1 #1      N7    37   37   40    0     120.141     -1.492      0.025     -0.040      0.429
 N7   C1 #1      C6    40   37   37    0     120.141     -1.492      0.001     -0.002      0.901
 C1   C2 #2      C3    37   37   37    0     120.845      0.868      0.025     -0.023     -0.411
 C3   C2 #2      C1    37   37   37    0     120.845      0.868      0.023     -0.021     -0.411
 C1   C2 #2      H2    37   37    5    0     120.131     -0.440      0.025     -0.007      0.250
 H2   C2 #2      C1     5   37   37    0     120.131     -0.440      0.003     -0.001      0.279
 C3   C2 #2      H2    37   37    5    0     119.024     -1.547      0.023     -0.023      0.250
 H2   C2 #2      C3     5   37   37    0     119.024     -1.547      0.003     -0.004      0.279
 C2   C3 #3      C4    37   37   37    0     119.284     -0.693      0.023      0.017     -0.411
 C4   C3 #3      C2    37   37   37    0     119.284     -0.693      0.021      0.015     -0.411
 C2   C3 #3      H3    37   37    5    0     119.649     -0.922      0.023     -0.013      0.250
 H3   C3 #3      C2     5   37   37    0     119.649     -0.922      0.004     -0.002      0.279
 C4   C3 #3      H3    37   37    5    0     121.060      0.489      0.021      0.007      0.250
 H3   C3 #3      C4     5   37   37    0     121.060      0.489      0.004      0.001      0.279
 C3   C4 #4      C5    37   37   37    0     120.678      0.701      0.021     -0.016     -0.411
 C5   C4 #4      C3    37   37   37    0     120.678      0.701      0.023     -0.016     -0.411
 C3   C4 #4      S8    37   37   18    0     120.188      6.197      0.021      0.100      0.300
 S8   C4 #4      C3    18   37   37    0     120.188      6.197      0.013      0.103      0.500
 C5   C4 #4      S8    37   37   18    0     119.134      5.143      0.023      0.087      0.300
 S8   C4 #4      C5    18   37   37    0     119.134      5.143      0.013      0.086      0.500
 C4   C5 #5      C6    37   37   37    0     119.350     -0.627      0.023      0.015     -0.411
 C6   C5 #5      C4    37   37   37    0     119.350     -0.627      0.023      0.015     -0.411
 C4   C5 #5      H5    37   37    5    0     120.742      0.171      0.023      0.002      0.250
 H5   C5 #5      C4     5   37   37    0     120.742      0.171      0.003      0.000      0.279
 C6   C5 #5      H5    37   37    5    0     119.893     -0.678      0.023     -0.010      0.250
 H5   C5 #5      C6     5   37   37    0     119.893     -0.678      0.003     -0.002      0.279
 C1   C6 #6      C5    37   37   37    0     120.773      0.796      0.025     -0.021     -0.411
 C5   C6 #6      C1    37   37   37    0     120.773      0.796      0.023     -0.019     -0.411
 C1   C6 #6      H6    37   37    5    0     120.105     -0.466      0.025     -0.007      0.250
 H6   C6 #6      C1     5   37   37    0     120.105     -0.466      0.003     -0.001      0.279
 C5   C6 #6      H6    37   37    5    0     119.121     -1.450      0.023     -0.021      0.250
 H6   C6 #6      C5     5   37   37    0     119.121     -1.450      0.003     -0.003      0.279
 C1   N7 #7      H7    37   40   28    0     114.149      3.861      0.001      0.002      0.423
 H7   N7 #7      C1    28   40   37    0     114.149      3.861     -0.003     -0.005      0.186
 C1   N7 #7      H71   37   40   28    0     114.243      3.955      0.001      0.002      0.423
 H71  N7 #7      C1    28   40   37    0     114.243      3.955     -0.003     -0.005      0.186
 H7   N7 #7      H71   28   40   28    0     112.329      3.169     -0.003     -0.002      0.094
 H71  N7 #7      H7    28   40   28    0     112.329      3.169     -0.003     -0.002      0.094
 C4   S8 #8      O9    37   18   32    0     107.540      2.260      0.013      0.023      0.300
 O9   S8 #8      C4    32   18   37    0     107.540      2.260      0.000      0.001      0.300
 C4   S8 #8      O10   37   18   32    0     105.425      0.145      0.013      0.001      0.300
 O10  S8 #8      C4    32   18   37    0     105.425      0.145      0.000      0.000      0.300
 C4   S8 #8      N11   37   18    9    0     104.751      2.373      0.013      0.024      0.300
 N11  S8 #8      C4     9   18   37    0     104.751      2.373     -0.007     -0.012      0.300
 O9   S8 #8      O10   32   18   32    0     120.009     -0.915      0.000      0.000      0.404
 O10  S8 #8      O9    32   18   32    0     120.009     -0.915      0.000      0.000      0.404
 O9   S8 #8      N11   32   18    9    0     109.602     -0.343      0.000      0.000      0.300
 N11  S8 #8      O9     9   18   32    0     109.602     -0.343     -0.007      0.002      0.300
 O10  S8 #8      N11   32   18    9    0     108.412     -1.533      0.000      0.000      0.300
 N11  S8 #8      O10    9   18   32    0     108.412     -1.533     -0.007      0.008      0.300
 S8   N11 #11    C12   18    9    3    0     124.357      9.614     -0.007     -0.082      0.500
 C12  N11 #11    S8     3    9   18    0     124.357      9.614      0.005      0.038      0.300
 N11  C12 #12    C13    9    3    2    1     128.660      6.407      0.005      0.052      0.610
 C13  C12 #12    N11    2    3    9    1     128.660      6.407      0.020      0.075      0.227
 N11  C12 #12    N17    9    3   40    0     117.093    -10.985      0.005     -0.099      0.680
 N17  C12 #12    N11   40    3    9    0     117.093    -10.985      0.001     -0.004      0.260
 C13  C12 #12    N17    2    3   40    1     114.243     -9.194      0.020     -0.142      0.300
 N17  C12 #12    C13   40    3    2    1     114.243     -9.194      0.001     -0.004      0.300
 C12  C13 #13    C14    3    2    2    2     117.464      6.167      0.020      0.036      0.112
 C14  C13 #13    C12    2    2    3    2     117.464      6.167      0.013      0.030      0.155
 C12  C13 #13    H13    3    2    5    1     121.937      4.646      0.020      0.063      0.264
 H13  C13 #13    C12    5    2    3    1     121.937      4.646     -0.004     -0.008      0.156
 C14  C13 #13    H13    2    2    5    0     120.597     -0.407      0.013     -0.003      0.207
 H13  C13 #13    C14    5    2    2    0     120.597     -0.407     -0.004      0.001      0.157
 C13  C14 #14    N15    2    2    9    2     124.883      1.347      0.013      0.013      0.300
 N15  C14 #14    C13    9    2    2    2     124.883      1.347      0.024      0.025      0.300
 C13  C14 #14    O18    2    2    6    0     115.755     -5.512      0.013     -0.020      0.118
 O18  C14 #14    C13    6    2    2    0     115.755     -5.512      0.018     -0.143      0.576
 N15  C14 #14    O18    9    2    6    2     119.362     -1.158      0.024     -0.021      0.300
 O18  C14 #14    N15    6    2    9    2     119.362     -1.158      0.018     -0.016      0.300
 C14  N15 #15    C16    2    9    3    1     117.067      7.211      0.024      0.133      0.300
 C16  N15 #15    C14    3    9    2    1     117.067      7.211      0.011      0.059      0.300
 N15  C16 #16    N17    9    3   40    0     122.772     -5.306      0.011     -0.098      0.680
 N17  C16 #16    N15   40    3    9    0     122.772     -5.306     -0.002      0.008      0.260
 N15  C16 #16    C20    9    3    1    0     118.899     -0.889      0.011     -0.007      0.300
 C20  C16 #16    N15    1    3    9    0     118.899     -0.889      0.013     -0.009      0.300
 N17  C16 #16    C20   40    3    1    0     118.327     -0.130     -0.002      0.000      0.300
 C20  C16 #16    N17    1    3   40    0     118.327     -0.130      0.013     -0.001      0.300
 C12  N17 #17    C16    3   40    3    0     123.558     -4.682      0.001     -0.002      0.300
 C16  N17 #17    C12    3   40    3    0     123.558     -4.682     -0.002      0.008      0.300
 C12  N17 #17    H17    3   40   28    0     116.420      1.612      0.001      0.000      0.228
 H17  N17 #17    C12   28   40    3    0     116.420      1.612     -0.007     -0.003      0.104
 C16  N17 #17    H17    3   40   28    0     120.020      5.212     -0.002     -0.007      0.228
 H17  N17 #17    C16   28   40    3    0     120.020      5.212     -0.007     -0.010      0.104
 C14  O18 #18    C19    2    6    1    0     114.324     10.710      0.018      0.181      0.375
 C19  O18 #18    C14    1    6    2    0     114.324     10.710      0.006      0.024      0.157
 O18  C19 #19    H19    6    1    5    0     111.076      2.499      0.006      0.016      0.436
 H19  C19 #19    O18    5    1    6    0     111.076      2.499      0.002      0.000      0.013
 O18  C19 #19    H191   6    1    5    0     107.813     -0.764      0.006     -0.005      0.436
 H191 C19 #19    O18    5    1    6    0     107.813     -0.764      0.001      0.000      0.013
 O18  C19 #19    H192   6    1    5    0     111.123      2.546      0.006      0.016      0.436
 H192 C19 #19    O18    5    1    6    0     111.123      2.546      0.002      0.000      0.013
 H19  C19 #19    H191   5    1    5    0     107.824     -1.012      0.002     -0.001      0.115
 H191 C19 #19    H19    5    1    5    0     107.824     -1.012      0.001      0.000      0.115
 H19  C19 #19    H192   5    1    5    0     110.989      2.153      0.002      0.001      0.115
 H192 C19 #19    H19    5    1    5    0     110.989      2.153      0.002      0.001      0.115
 H191 C19 #19    H192   5    1    5    0     107.849     -0.987      0.001      0.000      0.115
 H192 C19 #19    H191   5    1    5    0     107.849     -0.987      0.002     -0.001      0.115
 C16  C20 #20    H20    3    1    5    0     110.737      2.352      0.013      0.012      0.157
 H20  C20 #20    C16    5    1    3    0     110.737      2.352      0.000      0.000      0.115
 C16  C20 #20    H201   3    1    5    0     109.485      1.100      0.013      0.006      0.157
 H201 C20 #20    C16    5    1    3    0     109.485      1.100      0.001      0.000      0.115
 C16  C20 #20    H202   3    1    5    0     109.256      0.871      0.013      0.004      0.157
 H202 C20 #20    C16    5    1    3    0     109.256      0.871      0.001      0.000      0.115
 H20  C20 #20    H201   5    1    5    0     109.142      0.306      0.000      0.000      0.115
 H201 C20 #20    H20    5    1    5    0     109.142      0.306      0.001      0.000      0.115
 H20  C20 #20    H202   5    1    5    0     109.160      0.324      0.000      0.000      0.115
 H202 C20 #20    H20    5    1    5    0     109.160      0.324      0.001      0.000      0.115
 H201 C20 #20    H202   5    1    5    0     109.034      0.198      0.001      0.000      0.115
 H202 C20 #20    H201   5    1    5    0     109.034      0.198      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3667


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N7 #7         37 37 37 40         9.181       0.085      0.046
 C2   C1   N7   C6 #6         37 37 40 37        -9.295       0.087      0.046
 C6   C1   N7   C2 #2         37 37 40 37         9.297       0.087      0.046
 C1   C2   C3   H2 #21        37 37 37  5        -0.061       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37         0.061       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37        -0.060       0.000      0.015
 C2   C3   C4   H3 #22        37 37 37  5        -0.808       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37         0.811       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37        -0.823       0.000      0.015
 C3   C4   C5   S8 #8         37 37 37 18         0.000       0.000      0.035
 C3   C4   S8   C5 #5         37 37 18 37         0.000       0.000      0.035
 C5   C4   S8   C3 #3         37 37 18 37         0.000       0.000      0.035
 C4   C5   C6   H5 #23        37 37 37  5        -1.238       0.001      0.015
 C4   C5   H5   C6 #6         37 37  5 37         1.255       0.001      0.015
 C6   C5   H5   C4 #4         37 37  5 37        -1.244       0.001      0.015
 C1   C6   C5   H6 #24        37 37 37  5         0.204       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37        -0.202       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37         0.200       0.000      0.015
 C1   N7   H7   H71 #26       37 40 28 28        43.330       0.165      0.004
 C1   N7   H71  H7 #25        37 40 28 28       -43.370       0.165      0.004
 H7   N7   H71  C1 #1         28 40 28 37        42.602       0.159      0.004
 N11  C12  C13  N17 #17        9  3  2 40        -0.592       0.001      0.130
 N11  C12  N17  C13 #13        9  3 40  2         0.520       0.001      0.130
 C13  C12  N17  N11 #11        2  3 40  9        -0.507       0.001      0.130
 C12  C13  C14  H13 #27        3  2  2  5        -0.474       0.000      0.012
 C12  C13  H13  C14 #14        3  2  5  2         0.496       0.000      0.012
 C14  C13  H13  C12 #12        2  2  5  3        -0.489       0.000      0.012
 C13  C14  N15  O18 #18        2  2  9  6         0.000       0.000      0.020
 C13  C14  O18  N15 #15        2  2  6  9         0.000       0.000      0.020
 N15  C14  O18  C13 #13        9  2  6  2         0.000       0.000      0.020
 N15  C16  N17  C20 #20        9  3 40  1         0.432       0.001      0.130
 N15  C16  C20  N17 #17        9  3  1 40        -0.415       0.000      0.130
 N17  C16  C20  N15 #15       40  3  1  9         0.412       0.000      0.130
 C12  N17  C16  H17 #28        3 40  3 28         0.423       0.000     -0.005
 C12  N17  H17  C16 #16        3 40 28  3        -0.393       0.000     -0.005
 C16  N17  H17  C12 #12        3 40 28  3         0.407       0.000     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7544


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       1.927     0.008   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0    -179.003     0.002   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -2.007     0.009   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     179.421     0.001   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       4.953     0.052   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0    -174.811     0.057   0.000   7.000   0.000
 C2   C1 #1      N7 #7      H7       37  37  40  28     0     -29.644     3.020   0.715   2.628   3.355
 C2   C1 #1      N7 #7      H71      37  37  40  28     0    -160.831     1.079   0.715   2.628   3.355
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       1.111     0.003   0.000   7.000   0.000
 C2   C3 #3      C4 #4      S8       37  37  37  18     0    -178.832     0.003   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -4.915     0.051   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N7       37  37  37  40     0    -174.286     0.069   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -1.071     0.002   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0     177.489     0.013   0.000   7.000   0.000
 C3   C4 #4      S8 #8      O9       37  37  18  32     0      13.817    -0.759  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      O10      37  37  18  32     0    -115.332    -1.439  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      N11      37  37  18   9     0     130.372    -0.975   0.000  -1.200  -0.300
 C4   C3 #3      C2 #2      H2       37  37  37   5     0    -178.004     0.008   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     177.760     0.011   0.000   7.000   0.000
 C4   S8 #8      N11 #11    C12      37  18   9   3     0     -69.489     0.000   0.000   0.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0    -177.946     0.009   0.000   7.000   0.000
 C5   C4 #4      S8 #8      O9       37  37  18  32     0    -166.126    -0.135  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      O10      37  37  18  32     0      64.725    -0.922  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      N11      37  37  18   9     0     -49.571    -0.717   0.000  -1.200  -0.300
 C5   C6 #6      C1 #1      N7       37  37  37  40     0     174.322     0.069   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0     175.014     0.053   0.000   7.000   0.000
 C6   C1 #1      N7 #7      H7       37  37  40  28     0     161.120     1.049   0.715   2.628   3.355
 C6   C1 #1      N7 #7      H71      37  37  40  28     0      29.933     3.005   0.715   2.628   3.355
 C6   C5 #5      C4 #4      S8       37  37  37  18     0     178.872     0.003   0.000   7.000   0.000
 N7   C1 #1      C2 #2      H2       40  37  37   5     0       5.643     0.068   0.000   7.000   0.000
 N7   C1 #1      C6 #6      H6       40  37  37   5     0      -5.443     0.063   0.000   7.000   0.000
 S8   C4 #4      C3 #3      H3       18  37  37   5     0       2.112     0.010   0.000   7.000   0.000
 S8   C4 #4      C5 #5      H5       18  37  37   5     0      -2.568     0.014   0.000   7.000   0.000
 S8   N11 #11    C12 #12    C13      18   9   3   2     0       0.659     0.002   0.000  16.000   0.000
 S8   N11 #11    C12 #12    N17      18   9   3  40     0     179.994     0.000   0.000  16.000   0.000
 O9   S8 #8      N11 #11    C12      32  18   9   3     0      45.636     0.000   0.000   0.000   0.000
 O10  S8 #8      N11 #11    C12      32  18   9   3     0     178.331     0.000   0.000   0.000   0.000
 N11  C12 #12    C13 #13    C14       9   3   2   2     1     178.357     0.002   0.296   1.514   0.481
 N11  C12 #12    C13 #13    H13       9   3   2   5     1      -2.203    -0.756  -0.290   1.519  -0.470
 N11  C12 #12    N17 #17    C16       9   3  40   3     0    -178.515     0.003   0.000   3.900   0.000
 N11  C12 #12    N17 #17    H17       9   3  40  28     0       1.957     1.085   1.496   4.369  -0.417
 C12  C13 #13    C14 #14    N15       3   2   2   9     0       0.213     0.000   0.000  12.000   0.000
 C12  C13 #13    C14 #14    O18       3   2   2   6     0    -179.776     0.000   0.000  12.000   0.000
 C12  N17 #17    C16 #16    N15       3  40   3   9     0       0.027     0.000   0.000   3.900   0.000
 C12  N17 #17    C16 #16    C20       3  40   3   1     0     179.537     0.000   0.000   3.900   0.000
 C13  C12 #12    N17 #17    C16       2   3  40   3     2       0.915     0.001   0.000   3.600   0.000
 C13  C12 #12    N17 #17    H17       2   3  40  28     2    -178.613     0.002   0.000   3.600   0.000
 C13  C14 #14    N15 #15    C16       2   2   9   3     1       0.744     0.000   0.000   1.800   0.000
 C13  C14 #14    O18 #18    C19       2   2   6   1     0    -176.181     0.005  -1.953   3.953  -1.055
 C14  C13 #13    C12 #12    N17       2   2   3  40     1      -0.994     0.001   0.000   2.500   0.000
 C14  N15 #15    C16 #16    N17       2   9   3  40     0      -0.879     0.004   0.000  16.000   0.000
 C14  N15 #15    C16 #16    C20       2   9   3   1     0     179.614     0.001   0.000  16.000   0.000
 C14  O18 #18    C19 #19    H19       2   6   1   5     0     -63.261     0.002   0.000   0.000   0.306
 C14  O18 #18    C19 #19    H191      2   6   1   5     0     178.809     0.000   0.000   0.000   0.306
 C14  O18 #18    C19 #19    H192      2   6   1   5     0      60.822     0.000   0.000   0.000   0.306
 N15  C14 #14    C13 #13    H13       9   2   2   5     0    -179.235     0.002   0.000  12.000   0.000
 N15  C14 #14    O18 #18    C19       9   2   6   1     2       3.829     0.016   0.000   3.600   0.000
 N15  C16 #16    N17 #17    H17       9   3  40  28     0     179.539     0.000   1.496   4.369  -0.417
 N15  C16 #16    C20 #20    H20       9   3   1   5     0      -4.583     0.298   0.000   0.400   0.300
 N15  C16 #16    C20 #20    H201      9   3   1   5     0    -124.974     0.564   0.000   0.400   0.300
 N15  C16 #16    C20 #20    H202      9   3   1   5     0     115.683     0.621   0.000   0.400   0.300
 C16  N15 #15    C14 #14    O18       3   9   2   6     1    -179.267     0.000   0.000   1.800   0.000
 N17  C12 #12    C13 #13    H13      40   3   2   5     1     178.447     0.002   0.000   2.500   0.000
 N17  C16 #16    C20 #20    H20      40   3   1   5     0     175.888     0.006   0.000   0.400   0.300
 N17  C16 #16    C20 #20    H201     40   3   1   5     0      55.497     0.276   0.000   0.400   0.300
 N17  C16 #16    C20 #20    H202     40   3   1   5     0     -63.847     0.325   0.000   0.400   0.300
 O18  C14 #14    C13 #13    H13       6   2   2   5     0       0.775     0.002   0.000  12.000   0.000
 C20  C16 #16    N17 #17    H17       1   3  40  28     0      -0.951     0.001   0.000   3.900   0.000
 H2   C2 #2      C3 #3      H3        5  37  37   5     0       1.066     0.002   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.813     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.2540


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -82.269    34.666    72.148   -37.482  -122.257     5.322

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.798    3.922    5.763   -1.840   -0.079  4.193  0.068 
 C5 #5      C2 #2       2.792    4.005    5.870   -1.866    1.972  4.193  0.068 
 C6 #6      C3 #3       2.793    3.981    5.839   -1.858    1.971  4.193  0.068 
 N7 #7      C3 #3       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 N7 #7      C4 #4       4.191   -0.065    0.044   -0.109    0.634  4.055  0.068 
 N7 #7      C5 #5       3.704   -0.034    0.211   -0.245    8.956  4.055  0.068 
 S8 #8      C1 #1       4.580   -0.097    0.032   -0.129   10.736  4.100  0.133 
 S8 #8      C2 #2       4.058   -0.133    0.152   -0.285  -13.612  4.100  0.133 
 S8 #8      C6 #6       4.050   -0.133    0.156   -0.289  -13.641  4.100  0.133 
 O9 #9      C2 #2       4.333   -0.051    0.020   -0.071    7.388  3.955  0.064 
 O9 #9      C3 #3       2.944    1.107    1.977   -0.870    8.111  3.955  0.064 
 O9 #9      C5 #5       3.884   -0.064    0.081   -0.145    6.172  3.955  0.064 
 O10 #10    C3 #3       3.618   -0.034    0.196   -0.230    6.620  3.955  0.064 
 O10 #10    C5 #5       3.178    0.354    0.887   -0.532    7.522  3.955  0.064 
 O10 #10    C6 #6       4.481   -0.044    0.013   -0.057    7.146  3.955  0.064 
 N11 #11    C3 #3       3.840   -0.061    0.117   -0.178    6.127  4.015  0.066 
 N11 #11    C5 #5       3.119    0.631    1.313   -0.682    7.520  4.015  0.066 
 N11 #11    C6 #6       4.434   -0.051    0.018   -0.069    7.088  4.015  0.066 
 C12 #12    C3 #3       4.163   -0.066    0.054   -0.120   -5.741  4.095  0.067 
 C12 #12    C4 #4       3.269    0.412    0.989   -0.577   -0.328  4.095  0.067 
 C12 #12    C5 #5       3.674   -0.013    0.259   -0.271   -6.495  4.095  0.067 
 C12 #12    O9 #9       3.002    0.549    1.204   -0.654  -25.754  3.823  0.068 
 C12 #12    O10 #10     3.723   -0.067    0.096   -0.162  -20.835  3.823  0.068 
 C13 #13    C2 #2       4.724   -0.048    0.014   -0.062    1.415  4.193  0.068 
 C13 #13    C3 #3       3.827   -0.033    0.213   -0.246    1.742  4.193  0.068 
 C13 #13    C4 #4       3.427    0.271    0.773   -0.502    0.117  4.193  0.068 
 C13 #13    C5 #5       4.082   -0.066    0.095   -0.162    1.635  4.193  0.068 
 C13 #13    S8 #8       3.144    1.537    3.029   -1.491  -15.829  4.100  0.133 
 C13 #13    O9 #9       3.019    0.790    1.531   -0.740    9.537  3.955  0.064 
 C13 #13    O10 #10     4.538   -0.041    0.011   -0.052    6.379  3.955  0.064 
 C14 #14    C4 #4       4.644   -0.051    0.018   -0.069   -0.158  4.193  0.068 
 C14 #14    S8 #8       4.480   -0.107    0.042   -0.149   27.182  4.100  0.133 
 C14 #14    O9 #9       4.301   -0.053    0.022   -0.074  -12.289  3.955  0.064 
 C14 #14    N11 #11     3.658   -0.031    0.213   -0.244  -10.616  4.015  0.066 
 N15 #15    N11 #11     4.117   -0.059    0.025   -0.084   31.570  3.789  0.072 
 N15 #15    C12 #12     2.830    1.585    2.669   -1.084  -26.079  3.892  0.069 
 C16 #16    N11 #11     3.555   -0.034    0.215   -0.249  -19.351  3.892  0.069 
 C16 #16    C13 #13     2.746    3.678    5.436   -1.757   -5.302  4.095  0.067 
 N17 #17    C4 #4       4.476   -0.052    0.019   -0.071    0.330  4.055  0.068 
 N17 #17    C5 #5       4.586   -0.047    0.014   -0.060    5.372  4.055  0.068 
 N17 #17    S8 #8       3.816   -0.133    0.211   -0.344  -48.214  3.945  0.138 
 N17 #17    O9 #9       4.309   -0.047    0.012   -0.060   24.759  3.767  0.072 
 N17 #17    C14 #14     2.672    4.419    6.410   -1.992  -11.330  4.055  0.068 
 O18 #18    C12 #12     3.684   -0.065    0.099   -0.164  -11.553  3.799  0.067 
 O18 #18    C16 #16     3.562   -0.053    0.151   -0.205  -10.798  3.799  0.067 
 O18 #18    N17 #17     4.063   -0.058    0.024   -0.083   14.398  3.742  0.071 
 C19 #19    C13 #13     3.585    0.019    0.325   -0.306   -2.601  4.075  0.067 
 C19 #19    N15 #15     2.659    2.960    4.513   -1.553  -15.985  3.867  0.069 
 C19 #19    C16 #16     3.959   -0.068    0.068   -0.136   10.182  3.961  0.068 
 C20 #20    C12 #12     3.761   -0.060    0.130   -0.190    1.936  3.961  0.068 
 C20 #20    C13 #13     4.251   -0.062    0.039   -0.101   -0.639  4.075  0.067 
 C20 #20    C14 #14     3.684   -0.022    0.235   -0.257    1.008  4.075  0.067 
 H2 #21     C4 #4       3.391   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H2 #21     C5 #5       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #21     C6 #6       3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H2 #21     N7 #7       2.663    0.485    0.877   -0.392  -12.395  3.563  0.030 
 H3 #22     C1 #1       3.412   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H3 #22     C5 #5       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H3 #22     C6 #6       3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H3 #22     S8 #8       2.918    0.316    0.773   -0.458   18.843  3.643  0.054 
 H3 #22     O9 #9       2.561    0.447    0.853   -0.407  -12.402  3.368  0.034 
 H3 #22     C13 #13     3.913   -0.024    0.016   -0.040   -1.705  3.793  0.025 
 H3 #22     H2 #21      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H5 #23     C1 #1       3.413   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H5 #23     C2 #2       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #23     C3 #3       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H5 #23     S8 #8       2.889    0.374    0.862   -0.488   19.028  3.643  0.054 
 H5 #23     O10 #10     3.040   -0.011    0.123   -0.134  -10.477  3.368  0.034 
 H5 #23     N11 #11     2.875    0.106    0.325   -0.219  -10.866  3.489  0.031 
 H5 #23     C12 #12     3.575   -0.027    0.034   -0.061    6.672  3.633  0.027 
 H6 #24     C2 #2       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H6 #24     C3 #3       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H6 #24     C4 #4       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H6 #24     N7 #7       2.662    0.486    0.879   -0.392  -12.396  3.563  0.030 
 H6 #24     H5 #23      2.468    0.061    0.204   -0.144    2.226  2.970  0.022 
 H7 #25     C2 #2       2.589    0.402    0.770   -0.368   -5.662  3.403  0.031 
 H7 #25     C6 #6       3.283   -0.030    0.049   -0.079   -4.484  3.403  0.031 
 H7 #25     H2 #21      2.423    0.015    0.121   -0.106    8.057  2.792  0.021 
 H71 #26    C2 #2       3.283   -0.030    0.050   -0.079   -4.484  3.403  0.031 
 H71 #26    C6 #6       2.592    0.396    0.761   -0.365   -5.656  3.403  0.031 
 H71 #26    H6 #24      2.427    0.014    0.119   -0.105    8.045  2.792  0.021 
 H13 #27    C2 #2       4.035   -0.022    0.011   -0.033   -1.829  3.793  0.025 
 H13 #27    C3 #3       3.080    0.112    0.302   -0.190   -2.387  3.793  0.025 
 H13 #27    C4 #4       3.017    0.161    0.378   -0.217   -0.146  3.793  0.025 
 H13 #27    C5 #5       3.952   -0.023    0.014   -0.038   -1.867  3.793  0.025 
 H13 #27    S8 #8       2.906    0.339    0.809   -0.470   25.225  3.643  0.054 
 H13 #27    O9 #9       2.467    0.725    1.242   -0.517  -12.866  3.368  0.034 
 H13 #27    N11 #11     2.870    0.109    0.331   -0.222   -8.162  3.489  0.031 
 H13 #27    N15 #15     3.388   -0.030    0.045   -0.076   -6.748  3.489  0.031 
 H13 #27    C16 #16     3.824   -0.025    0.014   -0.039    5.645  3.633  0.027 
 H13 #27    N17 #17     3.400   -0.027    0.054   -0.081   -5.414  3.563  0.030 
 H13 #27    O18 #18     2.520    0.478    0.903   -0.425   -5.185  3.325  0.035 
 H13 #27    H3 #22      2.975   -0.022    0.021   -0.043    2.470  2.970  0.022 
 H17 #28    N11 #11     2.423   -0.015    0.036   -0.051  -25.699  2.561  0.018 
 H17 #28    C13 #13     3.321   -0.031    0.043   -0.073   -4.007  3.403  0.031 
 H17 #28    C14 #14     3.683   -0.026    0.011   -0.037    8.813  3.403  0.031 
 H17 #28    C20 #20     2.626    0.189    0.467   -0.278    2.271  3.276  0.033 
 H19 #29    C13 #13     3.954   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H19 #29    C14 #14     2.683    0.774    1.234   -0.460    0.000  3.793  0.025 
 H19 #29    N15 #15     2.619    0.478    0.877   -0.399    0.000  3.489  0.031 
 H19 #29    C16 #16     3.858   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H191 #30   C14 #14     3.281    0.020    0.146   -0.126    0.000  3.793  0.025 
 H191 #30   N15 #15     3.745   -0.027    0.012   -0.039    0.000  3.489  0.031 
 H192 #31   C13 #13     3.905   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H192 #31   C14 #14     2.666    0.832    1.311   -0.479    0.000  3.793  0.025 
 H192 #31   N15 #15     2.640    0.430    0.809   -0.379    0.000  3.489  0.031 
 H192 #31   C16 #16     3.853   -0.025    0.013   -0.037    0.000  3.633  0.027 
 H20 #32    C14 #14     3.906   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H20 #32    N15 #15     2.525    0.756    1.261   -0.504    0.000  3.489  0.031 
 H20 #32    N17 #17     3.378   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H201 #33   N15 #15     3.154   -0.011    0.110   -0.120    0.000  3.489  0.031 
 H201 #33   N17 #17     2.730    0.347    0.681   -0.334    0.000  3.563  0.030 
 H201 #33   H17 #28     2.616   -0.017    0.048   -0.065    0.000  2.792  0.021 
 H202 #34   N15 #15     3.099    0.001    0.136   -0.135    0.000  3.489  0.031 
 H202 #34   N17 #17     2.783    0.261    0.556   -0.295    0.000  3.563  0.030 
 H202 #34   H17 #28     2.723   -0.021    0.029   -0.050    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DABLIB

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
  SUBRING           3 IS A 3-MEMBERED RING
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2         1    C3 #3        22    F1 #4        11
 F2 #5        11    H1 #6         5    H2 #7         5    C1B #8       22
 C1J #9       22    H2J #10       5    C2H #11       1    H1B #12       5
 C1H #13      22    C3H #14      22    H1J #15       5    H2H #16       5
 H2B #17       5    H1H #18       5    F1H #19      11    F2H #20      11
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR     C3 #3       CR3R   F1 #4       F   
 F2 #5       F      H1 #6       HC     H2 #7       HC     C1B #8      CR3R
 C1J #9      CR3R   H2J #10     HC     C2H #11     CR     H1B #12     HC  
 C1H #13     CR3R   C3H #14     CR3R   H1J #15     HC     H2H #16     HC  
 H2B #17     HC     H1H #18     HC     F1H #19     F      F2H #20     F   
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.195    C2 #2      0.190    C3 #3      0.463    F1 #4     -0.232
 F2 #5     -0.232    H1 #6      0.100    H2 #7      0.000    C1B #8    -0.195
 C1J #9    -0.195    H2J #10    0.000    C2H #11    0.190    H1B #12    0.100
 C1H #13   -0.195    C3H #14    0.463    H1J #15    0.100    H2H #16    0.000
 H2B #17    0.000    H1H #18    0.100    F1H #19   -0.232    F2H #20   -0.232
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    F1 #4      0.000
 F2 #5      0.000    H1 #6      0.000    H2 #7      0.000    C1B #8     0.000
 C1J #9     0.000    H2J #10    0.000    C2H #11    0.000    H1B #12    0.000
 C1H #13    0.000    C3H #14    0.000    H1J #15    0.000    H2H #16    0.000
 H2B #17    0.000    H1H #18    0.000    F1H #19    0.000    F2H #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -0.78636
 
 Bond Stretching          0.92303
 Angle Bending            7.79435
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.70921
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          14.50129
     Total Torsion       14.50129
 Nonbonded
     vdW Repulsion       19.71748
     vdW Attraction     -14.03975
     Net vdW              5.67773
 Electrostatic          -28.97355
 
     RMS gradient =  2.23E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22    1     0      1.494    1.482    0.012     0.042     4.286
 C1 #1      C3 #3         22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1 #1      H1 #6         22    5     0      1.083    1.082    0.001     0.001     5.191
 C1 #1      C1B #8        22   22     0      1.520    1.499    0.021     0.117     3.969
 C2 #2      H2 #7          1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #2      C1J #9         1   22     0      1.494    1.482    0.012     0.042     4.286
 C2 #2      H2J #10        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #3      F1 #4         22   11     0      1.375    1.389   -0.014     0.074     5.296
 C3 #3      F2 #5         22   11     0      1.375    1.389   -0.014     0.074     5.296
 C3 #3      C1B #8        22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1B #8     C2H #11       22    1     0      1.494    1.482    0.012     0.042     4.286
 C1B #8     H1B #12       22    5     0      1.083    1.082    0.001     0.001     5.191
 C1J #9     C1H #13       22   22     0      1.520    1.499    0.021     0.117     3.969
 C1J #9     C3H #14       22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1J #9     H1J #15       22    5     0      1.083    1.082    0.001     0.001     5.191
 C2H #11    C1H #13        1   22     0      1.494    1.482    0.012     0.042     4.286
 C2H #11    H2H #16        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2H #11    H2B #17        1    5     0      1.097    1.093    0.004     0.005     4.766
 C1H #13    C3H #14       22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1H #13    H1H #18       22    5     0      1.083    1.082    0.001     0.001     5.191
 C3H #14    F1H #19       22   11     0      1.375    1.389   -0.014     0.074     5.296
 C3H #14    F2H #20       22   11     0      1.375    1.389   -0.014     0.074     5.296

      TOTAL BOND STRAIN ENERGY =     0.9230


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1   22   22    0     119.283    118.246      1.037      0.020      0.871
 C2   C1 #1      H1     1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C2   C1 #1      C1B    1   22   22    0     122.339    118.246      4.093      0.311      0.871
 C3   C1 #1      H1    22   22    5    0     116.093    117.875     -1.782      0.041      0.583
 C3   C1 #1      C1B   22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 H1   C1 #1      C1B    5   22   22    0     118.303    117.875      0.428      0.002      0.583
 C1   C2 #2      H2    22    1    5    0     108.993    110.380     -1.387      0.026      0.618
 C1   C2 #2      C1J   22    1   22    0     115.322    111.226      4.096      0.354      0.990
 C1   C2 #2      H2J   22    1    5    0     108.577    110.380     -1.803      0.045      0.618
 H2   C2 #2      C1J    5    1   22    0     108.577    110.380     -1.803      0.045      0.618
 H2   C2 #2      H2J    5    1    5    0     105.975    108.836     -2.861      0.094      0.516
 C1J  C2 #2      H2J   22    1    5    0     108.993    110.380     -1.387      0.026      0.618
 C1   C3 #3      F1    22   22   11    0     120.119    116.086      4.033      0.368      1.062
 C1   C3 #3      F2    22   22   11    0     121.044    116.086      4.958      0.552      1.062
 C1   C3 #3      C1B   22   22   22    3      61.514     60.000      1.514      0.008      0.171
 F1   C3 #3      F2    11   22   11    0     107.395    102.859      4.536      0.703      1.610
 F1   C3 #3      C1B   11   22   22    0     120.119    116.086      4.033      0.368      1.062
 F2   C3 #3      C1B   11   22   22    0     121.044    116.086      4.958      0.552      1.062
 C1   C1B #8     C3    22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 C1   C1B #8     C2H   22   22    1    0     122.339    118.246      4.093      0.311      0.871
 C1   C1B #8     H1B   22   22    5    0     118.304    117.875      0.429      0.002      0.583
 C3   C1B #8     C2H   22   22    1    0     119.283    118.246      1.037      0.020      0.871
 C3   C1B #8     H1B   22   22    5    0     116.094    117.875     -1.781      0.041      0.583
 C2H  C1B #8     H1B    1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C2   C1J #9     C1H    1   22   22    0     122.339    118.246      4.093      0.311      0.871
 C2   C1J #9     C3H    1   22   22    0     119.283    118.246      1.037      0.020      0.871
 C2   C1J #9     H1J    1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C1H  C1J #9     C3H   22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 C1H  C1J #9     H1J   22   22    5    0     118.303    117.875      0.428      0.002      0.583
 C3H  C1J #9     H1J   22   22    5    0     116.093    117.875     -1.782      0.041      0.583
 C1B  C2H #11    C1H   22    1   22    0     115.321    111.226      4.095      0.354      0.990
 C1B  C2H #11    H2H   22    1    5    0     108.578    110.380     -1.802      0.045      0.618
 C1B  C2H #11    H2B   22    1    5    0     108.994    110.380     -1.386      0.026      0.618
 C1H  C2H #11    H2H   22    1    5    0     108.994    110.380     -1.386      0.026      0.618
 C1H  C2H #11    H2B   22    1    5    0     108.578    110.380     -1.802      0.045      0.618
 H2H  C2H #11    H2B    5    1    5    0     105.973    108.836     -2.863      0.095      0.516
 C1J  C1H #13    C2H   22   22    1    0     122.339    118.246      4.093      0.311      0.871
 C1J  C1H #13    C3H   22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 C1J  C1H #13    H1H   22   22    5    0     118.304    117.875      0.429      0.002      0.583
 C2H  C1H #13    C3H    1   22   22    0     119.283    118.246      1.037      0.020      0.871
 C2H  C1H #13    H1H    1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C3H  C1H #13    H1H   22   22    5    0     116.094    117.875     -1.781      0.041      0.583
 C1J  C3H #14    C1H   22   22   22    3      61.514     60.000      1.514      0.008      0.171
 C1J  C3H #14    F1H   22   22   11    0     120.119    116.086      4.033      0.368      1.062
 C1J  C3H #14    F2H   22   22   11    0     121.044    116.086      4.958      0.552      1.062
 C1H  C3H #14    F1H   22   22   11    0     120.119    116.086      4.033      0.368      1.062
 C1H  C3H #14    F2H   22   22   11    0     121.044    116.086      4.958      0.552      1.062
 F1H  C3H #14    F2H   11   22   11    0     107.395    102.859      4.536      0.703      1.610

     TOTAL ANGLE STRAIN ENERGY =     7.7943


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3   C1 #1      C2    22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2   C1 #1      H1     1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1   C1 #1      C2     5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C2   C1 #1      C1B    1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1B  C1 #1      C2    22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C3   C1 #1      H1    22   22    5    0     116.093     -1.782     -0.013      0.006      0.108
 H1   C1 #1      C3     5   22   22    0     116.093     -1.782      0.001     -0.001      0.181
 H1   C1 #1      C1B    5   22   22    0     118.303      0.428      0.001      0.000      0.181
 C1B  C1 #1      H1    22   22    5    0     118.303      0.428      0.021      0.002      0.108
 C1   C2 #2      H2    22    1    5    0     108.993     -1.387      0.012     -0.011      0.267
 H2   C2 #2      C1     5    1   22    0     108.993     -1.387      0.004     -0.001      0.055
 C1   C2 #2      C1J   22    1   22    0     115.322      4.096      0.012      0.036      0.300
 C1J  C2 #2      C1    22    1   22    0     115.322      4.096      0.012      0.036      0.300
 C1   C2 #2      H2J   22    1    5    0     108.577     -1.803      0.012     -0.014      0.267
 H2J  C2 #2      C1     5    1   22    0     108.577     -1.803      0.004     -0.001      0.055
 H2   C2 #2      C1J    5    1   22    0     108.577     -1.803      0.004     -0.001      0.055
 C1J  C2 #2      H2    22    1    5    0     108.577     -1.803      0.012     -0.014      0.267
 H2   C2 #2      H2J    5    1    5    0     105.975     -2.861      0.004     -0.003      0.115
 H2J  C2 #2      H2     5    1    5    0     105.975     -2.861      0.004     -0.003      0.115
 C1J  C2 #2      H2J   22    1    5    0     108.993     -1.387      0.012     -0.011      0.267
 H2J  C2 #2      C1J    5    1   22    0     108.993     -1.387      0.004     -0.001      0.055
 C1   C3 #3      F1    22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F1   C3 #3      C1    11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1   C3 #3      F2    22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 F2   C3 #3      C1    11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 F1   C3 #3      F2    11   22   11    0     107.395      4.536     -0.014     -0.047      0.300
 F2   C3 #3      F1    11   22   11    0     107.395      4.536     -0.014     -0.047      0.300
 F1   C3 #3      C1B   11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1B  C3 #3      F1    22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F2   C3 #3      C1B   11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 C1B  C3 #3      F2    22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 C1   C1B #8     C2H   22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C2H  C1B #8     C1     1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1   C1B #8     H1B   22   22    5    0     118.304      0.429      0.021      0.002      0.108
 H1B  C1B #8     C1     5   22   22    0     118.304      0.429      0.001      0.000      0.181
 C3   C1B #8     C2H   22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2H  C1B #8     C3     1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3   C1B #8     H1B   22   22    5    0     116.094     -1.781     -0.013      0.006      0.108
 H1B  C1B #8     C3     5   22   22    0     116.094     -1.781      0.001     -0.001      0.181
 C2H  C1B #8     H1B    1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1B  C1B #8     C2H    5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C2   C1J #9     C1H    1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1H  C1J #9     C2    22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C2   C1J #9     C3H    1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3H  C1J #9     C2    22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2   C1J #9     H1J    1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1J  C1J #9     C2     5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C1H  C1J #9     H1J   22   22    5    0     118.303      0.428      0.021      0.002      0.108
 H1J  C1J #9     C1H    5   22   22    0     118.303      0.428      0.001      0.000      0.181
 C3H  C1J #9     H1J   22   22    5    0     116.093     -1.782     -0.013      0.006      0.108
 H1J  C1J #9     C3H    5   22   22    0     116.093     -1.782      0.001     -0.001      0.181
 C1B  C2H #11    C1H   22    1   22    0     115.321      4.095      0.012      0.036      0.300
 C1H  C2H #11    C1B   22    1   22    0     115.321      4.095      0.012      0.036      0.300
 C1B  C2H #11    H2H   22    1    5    0     108.578     -1.802      0.012     -0.014      0.267
 H2H  C2H #11    C1B    5    1   22    0     108.578     -1.802      0.004     -0.001      0.055
 C1B  C2H #11    H2B   22    1    5    0     108.994     -1.386      0.012     -0.011      0.267
 H2B  C2H #11    C1B    5    1   22    0     108.994     -1.386      0.004     -0.001      0.055
 C1H  C2H #11    H2H   22    1    5    0     108.994     -1.386      0.012     -0.011      0.267
 H2H  C2H #11    C1H    5    1   22    0     108.994     -1.386      0.004     -0.001      0.055
 C1H  C2H #11    H2B   22    1    5    0     108.578     -1.802      0.012     -0.014      0.267
 H2B  C2H #11    C1H    5    1   22    0     108.578     -1.802      0.004     -0.001      0.055
 H2H  C2H #11    H2B    5    1    5    0     105.973     -2.863      0.004     -0.003      0.115
 H2B  C2H #11    H2H    5    1    5    0     105.973     -2.863      0.004     -0.003      0.115
 C1J  C1H #13    C2H   22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C2H  C1H #13    C1J    1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1J  C1H #13    H1H   22   22    5    0     118.304      0.429      0.021      0.002      0.108
 H1H  C1H #13    C1J    5   22   22    0     118.304      0.429      0.001      0.000      0.181
 C2H  C1H #13    C3H    1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3H  C1H #13    C2H   22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2H  C1H #13    H1H    1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1H  C1H #13    C2H    5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C3H  C1H #13    H1H   22   22    5    0     116.094     -1.781     -0.013      0.006      0.108
 H1H  C1H #13    C3H    5   22   22    0     116.094     -1.781      0.001     -0.001      0.181
 C1J  C3H #14    F1H   22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F1H  C3H #14    C1J   11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1J  C3H #14    F2H   22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 F2H  C3H #14    C1J   11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 C1H  C3H #14    F1H   22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F1H  C3H #14    C1H   11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1H  C3H #14    F2H   22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 F2H  C3H #14    C1H   11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 F1H  C3H #14    F2H   11   22   11    0     107.395      4.536     -0.014     -0.047      0.300
 F2H  C3H #14    F1H   11   22   11    0     107.395      4.536     -0.014     -0.047      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7092


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C1J #9     C1H      22   1  22  22     0       0.000     0.236   0.000   0.000   0.236
 C1   C2 #2      C1J #9     C3H      22   1  22  22     0     -70.190     0.016   0.000   0.000   0.236
 C1   C2 #2      C1J #9     H1J      22   1  22   5     0     149.424     0.122   0.000   0.000   0.236
 C1   C3 #3      C1B #8     C2H      22  22  22   1     0    -112.332     0.227   0.000   0.000   0.236
 C1   C3 #3      C1B #8     H1B      22  22  22   5     0     108.840     0.216   0.000   0.000   0.236
 C1   C1B #8     C3 #3      F1       22  22  22  11     0    -110.196     0.221   0.000   0.000   0.236
 C1   C1B #8     C3 #3      F2       22  22  22  11     0     110.989     0.223   0.000   0.000   0.236
 C1   C1B #8     C2H #11    C1H      22  22   1  22     0       0.000     0.236   0.000   0.000   0.236
 C1   C1B #8     C2H #11    H2H      22  22   1   5     0    -122.608     0.235   0.000   0.000   0.236
 C1   C1B #8     C2H #11    H2B      22  22   1   5     0     122.386     0.235   0.000   0.000   0.236
 C2   C1 #1      C3 #3      F1        1  22  22  11     0    -137.473     0.190   0.000   0.000   0.236
 C2   C1 #1      C3 #3      F2        1  22  22  11     0       1.342     0.236   0.000   0.000   0.236
 C2   C1 #1      C3 #3      C1B       1  22  22  22     0     112.331     0.227   0.000   0.000   0.236
 C2   C1 #1      C1B #8     C3        1  22  22  22     0    -107.271     0.211   0.000   0.000   0.236
 C2   C1 #1      C1B #8     C2H       1  22  22   1     0       0.000     0.236   0.000   0.000   0.236
 C2   C1 #1      C1B #8     H1B       1  22  22   5     0     147.608     0.133   0.000   0.000   0.236
 C2   C1J #9     C1H #13    C2H       1  22  22   1     0       0.000     0.236   0.000   0.000   0.236
 C2   C1J #9     C1H #13    C3H       1  22  22  22     0    -107.271     0.211   0.000   0.000   0.236
 C2   C1J #9     C1H #13    H1H       1  22  22   5     0     147.608     0.133   0.000   0.000   0.236
 C2   C1J #9     C3H #14    C1H       1  22  22  22     0     112.331     0.227   0.000   0.000   0.236
 C2   C1J #9     C3H #14    F1H       1  22  22  11     0    -137.473     0.190   0.000   0.000   0.236
 C2   C1J #9     C3H #14    F2H       1  22  22  11     0       1.342     0.236   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H2       22  22   1   5     0     167.426     0.025   0.000   0.000   0.236
 C3   C1 #1      C2 #2      C1J      22  22   1  22     0     -70.190     0.016   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H2J      22  22   1   5     0      52.417     0.009   0.000   0.000   0.236
 C3   C1 #1      C1B #8     C2H      22  22  22   1     0     107.271     0.211   0.000   0.000   0.236
 C3   C1 #1      C1B #8     H1B      22  22  22   5     0    -105.120     0.202   0.000   0.000   0.236
 C3   C1B #8     C1 #1      H1       22  22  22   5     0     105.120     0.202   0.000   0.000   0.236
 C3   C1B #8     C2H #11    C1H      22  22   1  22     0      70.190     0.016   0.000   0.000   0.236
 C3   C1B #8     C2H #11    H2H      22  22   1   5     0     -52.418     0.009   0.000   0.000   0.236
 C3   C1B #8     C2H #11    H2B      22  22   1   5     0    -167.424     0.025   0.000   0.000   0.236
 F1   C3 #3      C1 #1      H1       11  22  22   5     0       1.357     0.236   0.000   0.000   0.236
 F1   C3 #3      C1 #1      C1B      11  22  22  22     0     110.196     0.221   0.000   0.000   0.236
 F1   C3 #3      C1B #8     C2H      11  22  22   1     0     137.472     0.190   0.000   0.000   0.236
 F1   C3 #3      C1B #8     H1B      11  22  22   5     0      -1.356     0.236   0.000   0.000   0.236
 F2   C3 #3      C1 #1      H1       11  22  22   5     0     140.172     0.176   0.000   0.000   0.236
 F2   C3 #3      C1 #1      C1B      11  22  22  22     0    -110.989     0.223   0.000   0.000   0.236
 F2   C3 #3      C1B #8     C2H      11  22  22   1     0      -1.342     0.236   0.000   0.000   0.236
 F2   C3 #3      C1B #8     H1B      11  22  22   5     0    -140.171     0.176   0.000   0.000   0.236
 H1   C1 #1      C2 #2      H2        5  22   1   5     0      27.039     0.136   0.000   0.000   0.236
 H1   C1 #1      C2 #2      C1J       5  22   1  22     0     149.424     0.122   0.000   0.000   0.236
 H1   C1 #1      C2 #2      H2J       5  22   1   5     0     -87.969     0.105   0.000   0.000   0.236
 H1   C1 #1      C3 #3      C1B       5  22  22  22     0    -108.839     0.216   0.000   0.000   0.236
 H1   C1 #1      C1B #8     C2H       5  22  22   1     0    -147.608     0.133   0.000   0.000   0.236
 H1   C1 #1      C1B #8     H1B       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H2   C2 #2      C1 #1      C1B       5   1  22  22     0    -122.385     0.235   0.000   0.000   0.236
 H2   C2 #2      C1J #9     C1H       5   1  22  22     0     122.607     0.235   0.000   0.000   0.236
 H2   C2 #2      C1J #9     C3H       5   1  22  22     0      52.417     0.009   0.000   0.000   0.236
 H2   C2 #2      C1J #9     H1J       5   1  22   5     0     -87.969     0.105   0.000   0.000   0.236
 C1B  C1 #1      C2 #2      C1J      22  22   1  22     0       0.000     0.236   0.000   0.000   0.236
 C1B  C1 #1      C2 #2      H2J      22  22   1   5     0     122.607     0.235   0.000   0.000   0.236
 C1B  C2H #11    C1H #13    C1J      22   1  22  22     0       0.000     0.236   0.000   0.000   0.236
 C1B  C2H #11    C1H #13    C3H      22   1  22  22     0      70.190     0.016   0.000   0.000   0.236
 C1B  C2H #11    C1H #13    H1H      22   1  22   5     0    -149.424     0.122   0.000   0.000   0.236
 C1J  C1H #13    C2H #11    H2H      22  22   1   5     0     122.386     0.235   0.000   0.000   0.236
 C1J  C1H #13    C2H #11    H2B      22  22   1   5     0    -122.608     0.235   0.000   0.000   0.236
 C1J  C1H #13    C3H #14    F1H      22  22  22  11     0    -110.196     0.221   0.000   0.000   0.236
 C1J  C1H #13    C3H #14    F2H      22  22  22  11     0     110.989     0.223   0.000   0.000   0.236
 C1J  C3H #14    C1H #13    C2H      22  22  22   1     0    -112.332     0.227   0.000   0.000   0.236
 C1J  C3H #14    C1H #13    H1H      22  22  22   5     0     108.840     0.216   0.000   0.000   0.236
 H2J  C2 #2      C1J #9     C1H       5   1  22  22     0    -122.385     0.235   0.000   0.000   0.236
 H2J  C2 #2      C1J #9     C3H       5   1  22  22     0     167.426     0.025   0.000   0.000   0.236
 H2J  C2 #2      C1J #9     H1J       5   1  22   5     0      27.039     0.136   0.000   0.000   0.236
 C2H  C1H #13    C1J #9     C3H       1  22  22  22     0     107.271     0.211   0.000   0.000   0.236
 C2H  C1H #13    C1J #9     H1J       1  22  22   5     0    -147.608     0.133   0.000   0.000   0.236
 C2H  C1H #13    C3H #14    F1H       1  22  22  11     0     137.472     0.190   0.000   0.000   0.236
 C2H  C1H #13    C3H #14    F2H       1  22  22  11     0      -1.342     0.236   0.000   0.000   0.236
 H1B  C1B #8     C2H #11    C1H       5  22   1  22     0    -149.424     0.122   0.000   0.000   0.236
 H1B  C1B #8     C2H #11    H2H       5  22   1   5     0      87.968     0.105   0.000   0.000   0.236
 H1B  C1B #8     C2H #11    H2B       5  22   1   5     0     -27.039     0.136   0.000   0.000   0.236
 C1H  C1J #9     C3H #14    F1H      22  22  22  11     0     110.196     0.221   0.000   0.000   0.236
 C1H  C1J #9     C3H #14    F2H      22  22  22  11     0    -110.989     0.223   0.000   0.000   0.236
 C1H  C3H #14    C1J #9     H1J      22  22  22   5     0    -108.839     0.216   0.000   0.000   0.236
 C3H  C1J #9     C1H #13    H1H      22  22  22   5     0    -105.120     0.202   0.000   0.000   0.236
 C3H  C1H #13    C1J #9     H1J      22  22  22   5     0     105.120     0.202   0.000   0.000   0.236
 C3H  C1H #13    C2H #11    H2H      22  22   1   5     0    -167.424     0.025   0.000   0.000   0.236
 C3H  C1H #13    C2H #11    H2B      22  22   1   5     0     -52.418     0.009   0.000   0.000   0.236
 H1J  C1J #9     C1H #13    H1H       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H1J  C1J #9     C3H #14    F1H       5  22  22  11     0       1.357     0.236   0.000   0.000   0.236
 H1J  C1J #9     C3H #14    F2H       5  22  22  11     0     140.172     0.176   0.000   0.000   0.236
 H2H  C2H #11    C1H #13    H1H       5   1  22   5     0     -27.039     0.136   0.000   0.000   0.236
 H2B  C2H #11    C1H #13    H1H       5   1  22   5     0      87.968     0.105   0.000   0.000   0.236
 H1H  C1H #13    C3H #14    F1H       5  22  22  11     0      -1.356     0.236   0.000   0.000   0.236
 H1H  C1H #13    C3H #14    F2H       5  22  22  11     0    -140.171     0.176   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    14.5013


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.296     5.678    19.717   -14.040   -28.974     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 F1 #4      C2 #2       3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 F2 #5      C2 #2       2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 H1 #6      F1 #4       2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 H2 #7      C3 #3       3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H2 #7      H1 #6       2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 C1B #8     H2 #7       3.353   -0.017    0.075   -0.093    0.000  3.633  0.027 
 C1J #9     C3 #3       3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C1J #9     F2 #5       3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 C1J #9     H1 #6       3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 C1J #9     C1B #8      2.946    1.264    2.220   -0.955    3.161  3.984  0.068 
 H2J #10    C3 #3       2.779    0.328    0.640   -0.312    0.000  3.633  0.027 
 H2J #10    F2 #5       2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 H2J #10    H1 #6       2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H2J #10    C1B #8      3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 C2H #11    C2 #2       3.118    0.479    1.096   -0.617    2.838  3.938  0.068 
 C2H #11    F1 #4       3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 C2H #11    F2 #5       2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 C2H #11    H1 #6       3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 C2H #11    H2 #7       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 C2H #11    H2J #10     3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H1B #12    C2 #2       3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 H1B #12    F1 #4       2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 H1B #12    H1 #6       2.547    0.025    0.142   -0.117    0.959  2.970  0.022 
 C1H #13    C1 #1       2.946    1.264    2.220   -0.955    3.161  3.984  0.068 
 C1H #13    C3 #3       3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C1H #13    F2 #5       3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 C1H #13    H2 #7       3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 C1H #13    H2J #10     3.353   -0.017    0.075   -0.093    0.000  3.633  0.027 
 C1H #13    H1B #12     3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 C3H #14    C1 #1       3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C3H #14    C3 #3       4.089   -0.066    0.048   -0.114   17.228  3.984  0.068 
 C3H #14    H2 #7       2.779    0.328    0.640   -0.312    0.000  3.633  0.027 
 C3H #14    C1B #8      3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C3H #14    H2J #10     3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H1J #15    C1 #1       3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 H1J #15    H2 #7       2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H1J #15    H2J #10     2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 H1J #15    C2H #11     3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 H2H #16    C1 #1       3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 H2H #16    C2 #2       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H2H #16    C3 #3       2.779    0.328    0.639   -0.312    0.000  3.633  0.027 
 H2H #16    F2 #5       2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 H2H #16    C1J #9      3.354   -0.017    0.075   -0.093    0.000  3.633  0.027 
 H2H #16    H1B #12     2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H2H #16    C3H #14     3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H2B #17    C1 #1       3.354   -0.017    0.075   -0.093    0.000  3.633  0.027 
 H2B #17    C2 #2       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H2B #17    C3 #3       3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H2B #17    C1J #9      3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 H2B #17    H1B #12     2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 H2B #17    C3H #14     2.779    0.328    0.639   -0.312    0.000  3.633  0.027 
 H1H #18    C2 #2       3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 H1H #18    C1B #8      3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 H1H #18    H1J #15     2.547    0.025    0.142   -0.117    0.959  2.970  0.022 
 H1H #18    H2H #16     2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 H1H #18    H2B #17     2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 F1H #19    C2 #2       3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 F1H #19    C2H #11     3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 F1H #19    H1J #15     2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 F1H #19    H1H #18     2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 F2H #20    C1 #1       3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 F2H #20    C2 #2       2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 F2H #20    H2 #7       2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 F2H #20    C1B #8      3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 F2H #20    C2H #11     2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 F2H #20    H2B #17     2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DACSAB

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 F1 #1        11    O11 #2       32    O1 #3         6    P2 #4        25
 N3 #5         8    C4 #6         1    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10        1    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    C13 #15      37    C14 #16      37
 H31 #17       5    H32 #18       5    H41 #19       5    H42 #20       5
 H51 #21       5    H52 #22       5    H7 #23        5    H81 #24       5
 H82 #25       5    H83 #26       5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 F1 #1       F      O11 #2      OP     O1 #3       OPO    P2 #4       PO2 
 N3 #5       NR     C4 #6       CR     C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      CR     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     C13 #15     CB     C14 #16     CB  
 H31 #17     HC     H32 #18     HC     H41 #19     HC     H42 #20     HC  
 H51 #21     HC     H52 #22     HC     H7 #23      HC     H81 #24     HC  
 H82 #25     HC     H83 #26     HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 F1 #1     -0.329    O11 #2    -0.700    O1 #3     -0.551    P2 #4      1.568
 N3 #5     -0.808    C4 #6      0.270    C5 #7      0.000    C6 #8      0.280
 C7 #9      0.413    C8 #10     0.000    C9 #11    -0.143    C10 #12   -0.150
 C11 #13   -0.150    C12 #14   -0.150    C13 #15   -0.150    C14 #16   -0.150
 H31 #17    0.000    H32 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H51 #21    0.000    H52 #22    0.000    H7 #23     0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000    H10 #27    0.150    H11 #28    0.150
 H12 #29    0.150    H13 #30    0.150    H14 #31    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 F1 #1      0.000    O11 #2     0.000    O1 #3      0.000    P2 #4      0.000
 N3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    C13 #15    0.000    C14 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H51 #21    0.000    H52 #22    0.000    H7 #23     0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -81.87365
 
 Bond Stretching          2.92745
 Angle Bending            7.30171
 Out-of-Plane Bending     0.00128
 Stretch-Bend            -0.14766
 Bond Torsion
     Rotatable Bonds     -3.66759
     Ring Bonds          -6.32025
     Total Torsion       -9.98784
 Nonbonded
     vdW Repulsion       60.35389
     vdW Attraction     -35.26030
     Net vdW             25.09359
 Electrostatic         -107.06218
 
     RMS gradient =  5.10E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 F1 #1      P2 #4         11   25     0      1.571    1.583   -0.012     0.067     6.019
 O11 #2     P2 #4         32   25     0      1.497    1.510   -0.013     0.099     8.296
 O1 #3      P2 #4          6   25     0      1.615    1.630   -0.015     0.088     5.243
 O1 #3      C6 #8          6    1     0      1.416    1.418   -0.002     0.001     5.047
 P2 #4      N3 #5         25    8     0      1.641    1.660   -0.019     0.125     4.629
 N3 #5      C4 #6          8    1     0      1.459    1.451    0.008     0.020     5.084
 N3 #5      C7 #9          8    1     0      1.470    1.451    0.019     0.123     5.084
 C4 #6      C5 #7          1    1     0      1.533    1.508    0.025     0.184     4.258
 C4 #6      H41 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #6      H42 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #7      C6 #8          1    1     0      1.523    1.508    0.015     0.071     4.258
 C5 #7      H51 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #7      H52 #22        1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #8      H31 #17        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #8      H32 #18        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #9      C8 #10         1    1     0      1.538    1.508    0.030     0.260     4.258
 C7 #9      C9 #11         1   37     0      1.523    1.486    0.037     0.451     4.957
 C7 #9      H7 #23         1    5     0      1.099    1.093    0.006     0.014     4.766
 C8 #10     H81 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #10     H82 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #10     H83 #26        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #11     C10 #12       37   37     0      1.404    1.374    0.030     0.343     5.573
 C9 #11     C14 #16       37   37     0      1.406    1.374    0.032     0.387     5.573
 C10 #12    C11 #13       37   37     0      1.397    1.374    0.023     0.206     5.573
 C10 #12    H10 #27       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #13    C12 #14       37   37     0      1.392    1.374    0.018     0.130     5.573
 C11 #13    H11 #28       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #14    C13 #15       37   37     0      1.392    1.374    0.018     0.123     5.573
 C12 #14    H12 #29       37    5     0      1.087    1.084    0.003     0.003     5.306
 C13 #15    C14 #16       37   37     0      1.396    1.374    0.022     0.189     5.573
 C13 #15    H13 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C14 #16    H14 #31       37    5     0      1.089    1.084    0.005     0.011     5.306

      TOTAL BOND STRAIN ENERGY =     2.9274


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P2   O1 #3      C6    25    6    1    0     115.705    115.581      0.124      0.000      1.095
 F1   P2 #4      O11   11   25   32    0     110.188    106.045      4.143      0.558      1.528
 F1   P2 #4      O1    11   25    6    0     101.750     99.260      2.490      0.224      1.680
 F1   P2 #4      N3    11   25    8    0     105.836    101.655      4.181      0.525      1.411
 O11  P2 #4      O1    32   25    6    0     113.448    109.688      3.761      0.453      1.501
 O11  P2 #4      N3    32   25    8    0     118.786    114.325      4.461      0.514      1.217
 O1   P2 #4      N3     6   25    8    0     105.236    104.161      1.075      0.036      1.419
 P2   N3 #5      C4    25    8    1    0     115.217    117.482     -2.265      0.099      0.865
 P2   N3 #5      C7    25    8    1    0     116.591    117.482     -0.891      0.015      0.865
 C4   N3 #5      C7     1    8    1    0     115.481    107.018      8.463      1.610      1.090
 N3   C4 #6      C5     8    1    1    0     110.265    108.290      1.975      0.066      0.777
 N3   C4 #6      H41    8    1    5    0     110.705    110.297      0.408      0.002      0.653
 N3   C4 #6      H42    8    1    5    0     111.869    110.297      1.572      0.035      0.653
 C5   C4 #6      H41    1    1    5    0     108.963    110.549     -1.586      0.035      0.636
 C5   C4 #6      H42    1    1    5    0     107.230    110.549     -3.319      0.157      0.636
 H41  C4 #6      H42    5    1    5    0     107.684    108.836     -1.152      0.015      0.516
 C4   C5 #7      C6     1    1    1    0     111.961    109.608      2.353      0.102      0.851
 C4   C5 #7      H51    1    1    5    0     109.487    110.549     -1.062      0.016      0.636
 C4   C5 #7      H52    1    1    5    0     108.874    110.549     -1.675      0.040      0.636
 C6   C5 #7      H51    1    1    5    0     109.582    110.549     -0.967      0.013      0.636
 C6   C5 #7      H52    1    1    5    0     109.315    110.549     -1.234      0.021      0.636
 H51  C5 #7      H52    5    1    5    0     107.515    108.836     -1.321      0.020      0.516
 O1   C6 #8      C5     6    1    1    0     110.597    108.133      2.464      0.130      0.992
 O1   C6 #8      H31    6    1    5    0     109.297    108.577      0.720      0.009      0.781
 O1   C6 #8      H32    6    1    5    0     107.949    108.577     -0.628      0.007      0.781
 C5   C6 #8      H31    1    1    5    0     111.256    110.549      0.707      0.007      0.636
 C5   C6 #8      H32    1    1    5    0     109.926    110.549     -0.623      0.005      0.636
 H31  C6 #8      H32    5    1    5    0     107.713    108.836     -1.123      0.014      0.516
 N3   C7 #9      C8     8    1    1    0     112.021    108.290      3.731      0.231      0.777
 N3   C7 #9      C9     8    1   37    0     114.158    110.992      3.166      0.234      1.090
 N3   C7 #9      H7     8    1    5    0     106.684    110.297     -3.613      0.192      0.653
 C8   C7 #9      C9     1    1   37    0     113.675    108.617      5.058      0.409      0.756
 C8   C7 #9      H7     1    1    5    0     102.939    110.549     -7.610      0.850      0.636
 C9   C7 #9      H7    37    1    5    0     106.276    109.491     -3.215      0.145      0.627
 C7   C8 #10     H81    1    1    5    0     113.491    110.549      2.942      0.118      0.636
 C7   C8 #10     H82    1    1    5    0     110.529    110.549     -0.020      0.000      0.636
 C7   C8 #10     H83    1    1    5    0     110.374    110.549     -0.175      0.000      0.636
 H81  C8 #10     H82    5    1    5    0     107.620    108.836     -1.216      0.017      0.516
 H81  C8 #10     H83    5    1    5    0     107.149    108.836     -1.687      0.033      0.516
 H82  C8 #10     H83    5    1    5    0     107.428    108.836     -1.408      0.023      0.516
 C7   C9 #11     C10    1   37   37    0     122.562    120.419      2.143      0.080      0.803
 C7   C9 #11     C14    1   37   37    0     119.292    120.419     -1.127      0.023      0.803
 C10  C9 #11     C14   37   37   37    0     118.142    119.977     -1.835      0.050      0.669
 C9   C10 #12    C11   37   37   37    0     120.839    119.977      0.862      0.011      0.669
 C9   C10 #12    H10   37   37    5    0     120.887    120.571      0.316      0.001      0.563
 C11  C10 #12    H10   37   37    5    0     118.274    120.571     -2.297      0.066      0.563
 C10  C11 #13    C12   37   37   37    0     120.166    119.977      0.189      0.001      0.669
 C10  C11 #13    H11   37   37    5    0     119.964    120.571     -0.607      0.005      0.563
 C12  C11 #13    H11   37   37    5    0     119.870    120.571     -0.701      0.006      0.563
 C11  C12 #14    C13   37   37   37    0     119.835    119.977     -0.142      0.000      0.669
 C11  C12 #14    H12   37   37    5    0     120.134    120.571     -0.437      0.002      0.563
 C13  C12 #14    H12   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C12  C13 #15    C14   37   37   37    0     120.059    119.977      0.082      0.000      0.669
 C12  C13 #15    H13   37   37    5    0     120.075    120.571     -0.496      0.003      0.563
 C14  C13 #15    H13   37   37    5    0     119.866    120.571     -0.705      0.006      0.563
 C9   C14 #16    C13   37   37   37    0     120.959    119.977      0.982      0.014      0.669
 C9   C14 #16    H14   37   37    5    0     120.440    120.571     -0.131      0.000      0.563
 C13  C14 #16    H14   37   37    5    0     118.601    120.571     -1.970      0.049      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.3017


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P2   O1 #3      C6    25    6    1    0     115.705      0.124     -0.015     -0.002      0.500
 C6   O1 #3      P2     1    6   25    0     115.705      0.124     -0.002      0.000      0.300
 F1   P2 #4      O11   11   25   32    0     110.188      4.143     -0.012     -0.038      0.300
 O11  P2 #4      F1    32   25   11    0     110.188      4.143     -0.013     -0.040      0.300
 F1   P2 #4      O1    11   25    6    0     101.750      2.490     -0.012     -0.023      0.300
 O1   P2 #4      F1     6   25   11    0     101.750      2.490     -0.015     -0.028      0.300
 F1   P2 #4      N3    11   25    8    0     105.836      4.181     -0.012     -0.039      0.300
 N3   P2 #4      F1     8   25   11    0     105.836      4.181     -0.019     -0.060      0.300
 O11  P2 #4      O1    32   25    6    0     113.448      3.761     -0.013     -0.036      0.300
 O1   P2 #4      O11    6   25   32    0     113.448      3.761     -0.015     -0.043      0.300
 O11  P2 #4      N3    32   25    8    0     118.786      4.461     -0.013     -0.043      0.300
 N3   P2 #4      O11    8   25   32    0     118.786      4.461     -0.019     -0.064      0.300
 O1   P2 #4      N3     6   25    8    0     105.236      1.075     -0.015     -0.012      0.300
 N3   P2 #4      O1     8   25    6    0     105.236      1.075     -0.019     -0.015      0.300
 P2   N3 #5      C4    25    8    1    0     115.217     -2.265     -0.019      0.054      0.500
 C4   N3 #5      P2     1    8   25    0     115.217     -2.265      0.008     -0.013      0.300
 P2   N3 #5      C7    25    8    1    0     116.591     -0.891     -0.019      0.021      0.500
 C7   N3 #5      P2     1    8   25    0     116.591     -0.891      0.019     -0.013      0.300
 C4   N3 #5      C7     1    8    1    0     115.481      8.463      0.008      0.050      0.312
 C7   N3 #5      C4     1    8    1    0     115.481      8.463      0.019      0.124      0.312
 N3   C4 #6      C5     8    1    1    0     110.265      1.975      0.008      0.011      0.282
 C5   C4 #6      N3     1    1    8    0     110.265      1.975      0.025      0.017      0.136
 N3   C4 #6      H41    8    1    5    0     110.705      0.408      0.008      0.003      0.358
 H41  C4 #6      N3     5    1    8    0     110.705      0.408      0.003      0.000      0.027
 N3   C4 #6      H42    8    1    5    0     111.869      1.572      0.008      0.011      0.358
 H42  C4 #6      N3     5    1    8    0     111.869      1.572      0.001      0.000      0.027
 C5   C4 #6      H41    1    1    5    0     108.963     -1.586      0.025     -0.023      0.227
 H41  C4 #6      C5     5    1    1    0     108.963     -1.586      0.003     -0.001      0.070
 C5   C4 #6      H42    1    1    5    0     107.230     -3.319      0.025     -0.048      0.227
 H42  C4 #6      C5     5    1    1    0     107.230     -3.319      0.001     -0.001      0.070
 H41  C4 #6      H42    5    1    5    0     107.684     -1.152      0.003     -0.001      0.115
 H42  C4 #6      H41    5    1    5    0     107.684     -1.152      0.001      0.000      0.115
 C4   C5 #7      C6     1    1    1    0     111.961      2.353      0.025      0.031      0.206
 C6   C5 #7      C4     1    1    1    0     111.961      2.353      0.015      0.019      0.206
 C4   C5 #7      H51    1    1    5    0     109.487     -1.062      0.025     -0.015      0.227
 H51  C5 #7      C4     5    1    1    0     109.487     -1.062      0.003      0.000      0.070
 C4   C5 #7      H52    1    1    5    0     108.874     -1.675      0.025     -0.024      0.227
 H52  C5 #7      C4     5    1    1    0     108.874     -1.675      0.004     -0.001      0.070
 C6   C5 #7      H51    1    1    5    0     109.582     -0.967      0.015     -0.008      0.227
 H51  C5 #7      C6     5    1    1    0     109.582     -0.967      0.003      0.000      0.070
 C6   C5 #7      H52    1    1    5    0     109.315     -1.234      0.015     -0.011      0.227
 H52  C5 #7      C6     5    1    1    0     109.315     -1.234      0.004     -0.001      0.070
 H51  C5 #7      H52    5    1    5    0     107.515     -1.321      0.003     -0.001      0.115
 H52  C5 #7      H51    5    1    5    0     107.515     -1.321      0.004     -0.002      0.115
 O1   C6 #8      C5     6    1    1    0     110.597      2.464     -0.002     -0.005      0.417
 C5   C6 #8      O1     1    1    6    0     110.597      2.464      0.015      0.016      0.173
 O1   C6 #8      H31    6    1    5    0     109.297      0.720     -0.002     -0.001      0.436
 H31  C6 #8      O1     5    1    6    0     109.297      0.720      0.002      0.000      0.013
 O1   C6 #8      H32    6    1    5    0     107.949     -0.628     -0.002      0.001      0.436
 H32  C6 #8      O1     5    1    6    0     107.949     -0.628      0.001      0.000      0.013
 C5   C6 #8      H31    1    1    5    0     111.256      0.707      0.015      0.006      0.227
 H31  C6 #8      C5     5    1    1    0     111.256      0.707      0.002      0.000      0.070
 C5   C6 #8      H32    1    1    5    0     109.926     -0.623      0.015     -0.005      0.227
 H32  C6 #8      C5     5    1    1    0     109.926     -0.623      0.001      0.000      0.070
 H31  C6 #8      H32    5    1    5    0     107.713     -1.123      0.002     -0.001      0.115
 H32  C6 #8      H31    5    1    5    0     107.713     -1.123      0.001      0.000      0.115
 N3   C7 #9      C8     8    1    1    0     112.021      3.731      0.019      0.049      0.282
 C8   C7 #9      N3     1    1    8    0     112.021      3.731      0.030      0.038      0.136
 N3   C7 #9      C9     8    1   37    0     114.158      3.166      0.019      0.045      0.300
 C9   C7 #9      N3    37    1    8    0     114.158      3.166      0.037      0.088      0.300
 N3   C7 #9      H7     8    1    5    0     106.684     -3.613      0.019     -0.061      0.358
 H7   C7 #9      N3     5    1    8    0     106.684     -3.613      0.006     -0.002      0.027
 C8   C7 #9      C9     1    1   37    0     113.675      5.058      0.030      0.058      0.152
 C9   C7 #9      C8    37    1    1    0     113.675      5.058      0.037      0.122      0.260
 C8   C7 #9      H7     1    1    5    0     102.939     -7.610      0.030     -0.130      0.227
 H7   C7 #9      C8     5    1    1    0     102.939     -7.610      0.006     -0.008      0.070
 C9   C7 #9      H7    37    1    5    0     106.276     -3.215      0.037     -0.086      0.287
 H7   C7 #9      C9     5    1   37    0     106.276     -3.215      0.006     -0.004      0.074
 C7   C8 #10     H81    1    1    5    0     113.491      2.942      0.030      0.050      0.227
 H81  C8 #10     C7     5    1    1    0     113.491      2.942      0.001      0.000      0.070
 C7   C8 #10     H82    1    1    5    0     110.529     -0.020      0.030      0.000      0.227
 H82  C8 #10     C7     5    1    1    0     110.529     -0.020      0.003      0.000      0.070
 C7   C8 #10     H83    1    1    5    0     110.374     -0.175      0.030     -0.003      0.227
 H83  C8 #10     C7     5    1    1    0     110.374     -0.175      0.003      0.000      0.070
 H81  C8 #10     H82    5    1    5    0     107.620     -1.216      0.001      0.000      0.115
 H82  C8 #10     H81    5    1    5    0     107.620     -1.216      0.003     -0.001      0.115
 H81  C8 #10     H83    5    1    5    0     107.149     -1.687      0.001      0.000      0.115
 H83  C8 #10     H81    5    1    5    0     107.149     -1.687      0.003     -0.002      0.115
 H82  C8 #10     H83    5    1    5    0     107.428     -1.408      0.003     -0.001      0.115
 H83  C8 #10     H82    5    1    5    0     107.428     -1.408      0.003     -0.001      0.115
 C7   C9 #11     C10    1   37   37    0     122.562      2.143      0.037      0.096      0.485
 C10  C9 #11     C7    37   37    1    0     122.562      2.143      0.030      0.050      0.311
 C7   C9 #11     C14    1   37   37    0     119.292     -1.127      0.037     -0.051      0.485
 C14  C9 #11     C7    37   37    1    0     119.292     -1.127      0.032     -0.028      0.311
 C10  C9 #11     C14   37   37   37    0     118.142     -1.835      0.030      0.057     -0.411
 C14  C9 #11     C10   37   37   37    0     118.142     -1.835      0.032      0.061     -0.411
 C9   C10 #12    C11   37   37   37    0     120.839      0.862      0.030     -0.027     -0.411
 C11  C10 #12    C9    37   37   37    0     120.839      0.862      0.023     -0.021     -0.411
 C9   C10 #12    H10   37   37    5    0     120.887      0.316      0.030      0.006      0.250
 H10  C10 #12    C9     5   37   37    0     120.887      0.316      0.003      0.001      0.279
 C11  C10 #12    H10   37   37    5    0     118.274     -2.297      0.023     -0.033      0.250
 H10  C10 #12    C11    5   37   37    0     118.274     -2.297      0.003     -0.004      0.279
 C10  C11 #13    C12   37   37   37    0     120.166      0.189      0.023     -0.005     -0.411
 C12  C11 #13    C10   37   37   37    0     120.166      0.189      0.018     -0.004     -0.411
 C10  C11 #13    H11   37   37    5    0     119.964     -0.607      0.023     -0.009      0.250
 H11  C11 #13    C10    5   37   37    0     119.964     -0.607      0.003     -0.001      0.279
 C12  C11 #13    H11   37   37    5    0     119.870     -0.701      0.018     -0.008      0.250
 H11  C11 #13    C12    5   37   37    0     119.870     -0.701      0.003     -0.002      0.279
 C11  C12 #14    C13   37   37   37    0     119.835     -0.142      0.018      0.003     -0.411
 C13  C12 #14    C11   37   37   37    0     119.835     -0.142      0.018      0.003     -0.411
 C11  C12 #14    H12   37   37    5    0     120.134     -0.437      0.018     -0.005      0.250
 H12  C12 #14    C11    5   37   37    0     120.134     -0.437      0.003     -0.001      0.279
 C13  C12 #14    H12   37   37    5    0     120.031     -0.540      0.018     -0.006      0.250
 H12  C12 #14    C13    5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C12  C13 #15    C14   37   37   37    0     120.059      0.082      0.018     -0.002     -0.411
 C14  C13 #15    C12   37   37   37    0     120.059      0.082      0.022     -0.002     -0.411
 C12  C13 #15    H13   37   37    5    0     120.075     -0.496      0.018     -0.006      0.250
 H13  C13 #15    C12    5   37   37    0     120.075     -0.496      0.003     -0.001      0.279
 C14  C13 #15    H13   37   37    5    0     119.866     -0.705      0.022     -0.010      0.250
 H13  C13 #15    C14    5   37   37    0     119.866     -0.705      0.003     -0.002      0.279
 C9   C14 #16    C13   37   37   37    0     120.959      0.982      0.032     -0.033     -0.411
 C13  C14 #16    C9    37   37   37    0     120.959      0.982      0.022     -0.023     -0.411
 C9   C14 #16    H14   37   37    5    0     120.440     -0.131      0.032     -0.003      0.250
 H14  C14 #16    C9     5   37   37    0     120.440     -0.131      0.005     -0.001      0.279
 C13  C14 #16    H14   37   37    5    0     118.601     -1.970      0.022     -0.027      0.250
 H14  C14 #16    C13    5   37   37    0     118.601     -1.970      0.005     -0.008      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1477


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P2   N3   C4   C7 #9         25  8  1  1       -34.975       0.000      0.000
 P2   N3   C7   C4 #6         25  8  1  1        35.446       0.000      0.000
 C4   N3   C7   P2 #4          1  8  1 25       -35.063       0.000      0.000
 C7   C9   C10  C14 #16        1 37 37 37        -0.695       0.000      0.040
 C7   C9   C14  C10 #12        1 37 37 37         0.672       0.000      0.040
 C10  C9   C14  C7 #9         37 37 37  1        -0.664       0.000      0.040
 C9   C10  C11  H10 #27       37 37 37  5         0.242       0.000      0.015
 C9   C10  H10  C11 #13       37 37  5 37        -0.242       0.000      0.015
 C11  C10  H10  C9 #11        37 37  5 37         0.236       0.000      0.015
 C10  C11  C12  H11 #28       37 37 37  5         0.000       0.000      0.015
 C10  C11  H11  C12 #14       37 37  5 37         0.000       0.000      0.015
 C12  C11  H11  C10 #12       37 37  5 37         0.000       0.000      0.015
 C11  C12  C13  H12 #29       37 37 37  5         0.059       0.000      0.015
 C11  C12  H12  C13 #15       37 37  5 37        -0.060       0.000      0.015
 C13  C12  H12  C11 #13       37 37  5 37         0.060       0.000      0.015
 C12  C13  C14  H13 #30       37 37 37  5         0.082       0.000      0.015
 C12  C13  H13  C14 #16       37 37  5 37        -0.082       0.000      0.015
 C14  C13  H13  C12 #14       37 37  5 37         0.082       0.000      0.015
 C9   C14  C13  H14 #31       37 37 37  5        -0.077       0.000      0.015
 C9   C14  H14  C13 #15       37 37  5 37         0.076       0.000      0.015
 C13  C14  H14  C9 #11        37 37  5 37        -0.075       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0013


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 F1   P2 #4      O1 #3      C6       11  25   6   1     0      60.261     0.000   0.000   0.000   0.650
 F1   P2 #4      N3 #5      C4       11  25   8   1     0     -59.468     0.000   0.000   0.000   0.316
 F1   P2 #4      N3 #5      C7       11  25   8   1     0      80.664     0.084   0.000   0.000   0.316
 O11  P2 #4      O1 #3      C6       32  25   6   1     0     178.584     0.002   1.205   0.914   0.612
 O11  P2 #4      N3 #5      C4       32  25   8   1     0     176.120     0.003   0.000   0.000   0.316
 O11  P2 #4      N3 #5      C7       32  25   8   1     0     -43.748     0.054   0.000   0.000   0.316
 O1   P2 #4      N3 #5      C4        6  25   8   1     0      47.788     0.031   0.000   0.000   0.316
 O1   P2 #4      N3 #5      C7        6  25   8   1     0    -172.080     0.013   0.000   0.000   0.316
 O1   C6 #8      C5 #7      C4        6   1   1   1     0     -59.954     0.800  -0.688   1.757   0.477
 O1   C6 #8      C5 #7      H51       6   1   1   5     0     178.364     0.001  -0.654   1.072   0.279
 O1   C6 #8      C5 #7      H52       6   1   1   5     0      60.773     0.330  -0.654   1.072   0.279
 P2   O1 #3      C6 #8      C5       25   6   1   1     0      57.894     0.001   0.000   0.000   0.200
 P2   O1 #3      C6 #8      H31      25   6   1   5     0     -64.921     0.001   0.000   0.000   0.061
 P2   O1 #3      C6 #8      H32      25   6   1   5     0     178.190     0.000   0.000   0.000   0.061
 P2   N3 #5      C4 #6      C5       25   8   1   1     0     -53.831    -0.183   0.000  -0.300   0.500
 P2   N3 #5      C4 #6      H41      25   8   1   5     0      66.824    -0.238   0.000  -0.300   0.500
 P2   N3 #5      C4 #6      H42      25   8   1   5     0    -173.068     0.012   0.000  -0.300   0.500
 P2   N3 #5      C7 #9      C8       25   8   1   1     0     152.524     0.153   0.000  -0.300   0.500
 P2   N3 #5      C7 #9      C9       25   8   1  37     0     -76.471    -0.196   0.000  -0.300   0.500
 P2   N3 #5      C7 #9      H7       25   8   1   5     0      40.601    -0.009   0.000  -0.300   0.500
 N3   P2 #4      O1 #3      C6        8  25   6   1     0     -49.953     0.044   0.000   0.000   0.650
 N3   C4 #6      C5 #7      C6        8   1   1   1     0      57.863    -1.150  -1.420  -0.092   1.101
 N3   C4 #6      C5 #7      H51       8   1   1   5     0     179.600     0.000  -0.744  -1.235   0.337
 N3   C4 #6      C5 #7      H52       8   1   1   5     0     -63.118    -1.520  -0.744  -1.235   0.337
 N3   C7 #9      C8 #10     H81       8   1   1   5     0      67.083    -1.553  -0.744  -1.235   0.337
 N3   C7 #9      C8 #10     H82       8   1   1   5     0     -53.927    -1.389  -0.744  -1.235   0.337
 N3   C7 #9      C8 #10     H83       8   1   1   5     0    -172.627    -0.011  -0.744  -1.235   0.337
 N3   C7 #9      C9 #11     C10       8   1  37  37     0     -88.598     0.093   0.000   0.000   0.200
 N3   C7 #9      C9 #11     C14       8   1  37  37     0      90.606     0.103   0.000   0.000   0.200
 C4   N3 #5      C7 #9      C8        1   8   1   1     0     -67.449     0.377  -0.439   0.786   0.272
 C4   N3 #5      C7 #9      C9        1   8   1  37     0      63.556    -0.236   0.000  -0.300   0.500
 C4   N3 #5      C7 #9      H7        1   8   1   5     0    -179.372     0.000   0.393  -0.385   0.562
 C4   C5 #7      C6 #8      H31       1   1   1   5     0      61.715    -0.017   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      H32       1   1   1   5     0    -179.059     0.000   0.639  -0.630   0.264
 C5   C4 #6      N3 #5      C7        1   1   8   1     0     165.588     0.079  -0.439   0.786   0.272
 C6   C5 #7      C4 #6      H41       1   1   1   5     0     -63.830    -0.044   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      H42       1   1   1   5     0     179.883     0.000   0.639  -0.630   0.264
 C7   N3 #5      C4 #6      H41       1   8   1   5     0     -73.757    -0.034   0.393  -0.385   0.562
 C7   N3 #5      C4 #6      H42       1   8   1   5     0      46.351     0.199   0.393  -0.385   0.562
 C7   C9 #11     C10 #12    C11       1  37  37  37     0     179.417     0.001   0.000   7.000   0.000
 C7   C9 #11     C10 #12    H10       1  37  37   5     0      -0.301     0.000   0.000   7.000   0.000
 C7   C9 #11     C14 #16    C13       1  37  37  37     0    -179.382     0.001   0.000   7.000   0.000
 C7   C9 #11     C14 #16    H14       1  37  37   5     0       0.529     0.001   0.000   7.000   0.000
 C8   C7 #9      C9 #11     C10       1   1  37  37     0      41.594     0.198   0.000   0.449   0.000
 C8   C7 #9      C9 #11     C14       1   1  37  37     0    -139.202     0.192   0.000   0.449   0.000
 C9   C7 #9      C8 #10     H81      37   1   1   5     0     -64.168     0.005   0.000   0.000   0.389
 C9   C7 #9      C8 #10     H82      37   1   1   5     0     174.822     0.007   0.000   0.000   0.389
 C9   C7 #9      C8 #10     H83      37   1   1   5     0      56.122     0.004   0.000   0.000   0.389
 C9   C10 #12    C11 #13    C12      37  37  37  37     0      -0.130     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H11      37  37  37   5     0     179.929     0.000   0.000   7.000   0.000
 C9   C14 #16    C13 #15    C12      37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C9   C14 #16    C13 #15    H13      37  37  37   5     0     179.912     0.000   0.000   7.000   0.000
 C10  C9 #11     C7 #9      H7       37  37   1   5     0     154.096     0.074   0.000  -0.420   0.391
 C10  C9 #11     C14 #16    C13      37  37  37  37     0      -0.144     0.000   0.000   7.000   0.000
 C10  C9 #11     C14 #16    H14      37  37  37   5     0     179.767     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    C13      37  37  37  37     0      -0.012     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H12      37  37  37   5     0    -179.943     0.000   0.000   7.000   0.000
 C11  C10 #12    C9 #11     C14      37  37  37  37     0       0.205     0.000   0.000   7.000   0.000
 C11  C12 #14    C13 #15    C14      37  37  37  37     0       0.073     0.000   0.000   7.000   0.000
 C11  C12 #14    C13 #15    H13      37  37  37   5     0    -179.833     0.000   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H10      37  37  37   5     0     179.595     0.000   0.000   7.000   0.000
 C12  C13 #15    C14 #16    H14      37  37  37   5     0    -179.906     0.000   0.000   7.000   0.000
 C13  C12 #14    C11 #13    H11      37  37  37   5     0     179.929     0.000   0.000   7.000   0.000
 C14  C9 #11     C7 #9      H7       37  37   1   5     0     -26.701     0.144   0.000  -0.420   0.391
 C14  C9 #11     C10 #12    H10      37  37  37   5     0    -179.512     0.001   0.000   7.000   0.000
 C14  C13 #15    C12 #14    H12      37  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 H31  C6 #8      C5 #7      H51       5   1   1   5     0     -59.968    -0.826   0.284  -1.386   0.314
 H31  C6 #8      C5 #7      H52       5   1   1   5     0    -177.559    -0.001   0.284  -1.386   0.314
 H32  C6 #8      C5 #7      H51       5   1   1   5     0      59.258    -0.809   0.284  -1.386   0.314
 H32  C6 #8      C5 #7      H52       5   1   1   5     0     -58.333    -0.787   0.284  -1.386   0.314
 H41  C4 #6      C5 #7      H51       5   1   1   5     0      57.907    -0.776   0.284  -1.386   0.314
 H41  C4 #6      C5 #7      H52       5   1   1   5     0     175.188    -0.004   0.284  -1.386   0.314
 H42  C4 #6      C5 #7      H51       5   1   1   5     0     -58.380    -0.788   0.284  -1.386   0.314
 H42  C4 #6      C5 #7      H52       5   1   1   5     0      58.902    -0.801   0.284  -1.386   0.314
 H7   C7 #9      C8 #10     H81       5   1   1   5     0    -178.670     0.000   0.284  -1.386   0.314
 H7   C7 #9      C8 #10     H82       5   1   1   5     0      60.320    -0.834   0.284  -1.386   0.314
 H7   C7 #9      C8 #10     H83       5   1   1   5     0     -58.380    -0.788   0.284  -1.386   0.314
 H10  C10 #12    C11 #13    H11       5  37  37   5     0      -0.346     0.000   0.000   7.000   0.000
 H11  C11 #13    C12 #14    H12       5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H12  C12 #14    C13 #15    H13       5  37  37   5     0       0.099     0.000   0.000   7.000   0.000
 H13  C13 #15    C14 #16    H14       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -9.9878


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -85.636    25.094    60.354   -35.260  -107.062    -3.668

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      F1 #1       3.040    0.100    0.413   -0.313   -7.160  3.604  0.052 
 C4 #6      O11 #2      3.977   -0.064    0.038   -0.101  -11.688  3.795  0.069 
 C4 #6      O1 #3       2.937    0.622    1.309   -0.687  -12.409  3.771  0.068 
 C5 #7      F1 #1       3.553   -0.051    0.062   -0.113    0.000  3.604  0.052 
 C5 #7      O11 #2      4.377   -0.043    0.011   -0.054    0.000  3.795  0.069 
 C5 #7      P2 #4       2.997    1.173    2.485   -1.312    0.000  3.842  0.131 
 C6 #8      F1 #1       2.923    0.240    0.642   -0.403   -7.717  3.604  0.052 
 C6 #8      O11 #2      3.873   -0.068    0.053   -0.121  -12.443  3.795  0.069 
 C6 #8      N3 #5       2.935    1.368    2.377   -1.009  -18.875  3.984  0.070 
 C7 #9      F1 #1       3.287   -0.025    0.163   -0.188  -10.153  3.604  0.052 
 C7 #9      O11 #2      3.174    0.166    0.607   -0.441  -22.357  3.795  0.069 
 C7 #9      O1 #3       3.953   -0.063    0.037   -0.100  -14.180  3.771  0.068 
 C7 #9      C5 #7       3.795   -0.064    0.108   -0.173    0.000  3.938  0.068 
 C7 #9      C6 #8       4.379   -0.051    0.017   -0.068    8.681  3.938  0.068 
 C8 #10     P2 #4       3.954   -0.127    0.091   -0.217    0.000  3.842  0.131 
 C8 #10     C4 #6       3.078    0.587    1.256   -0.670    0.000  3.938  0.068 
 C8 #10     C5 #7       4.318   -0.054    0.020   -0.074    0.000  3.938  0.068 
 C9 #11     F1 #1       3.246    0.058    0.306   -0.247    4.757  3.797  0.045 
 C9 #11     O11 #2      3.911   -0.064    0.074   -0.139    8.422  3.955  0.064 
 C9 #11     P2 #4       3.335    0.314    1.119   -0.805  -16.554  3.995  0.125 
 C9 #11     C4 #6       3.072    0.969    1.799   -0.830   -3.091  4.075  0.067 
 C9 #11     C5 #7       4.538   -0.049    0.016   -0.066    0.000  4.075  0.067 
 C10 #12    F1 #1       4.129   -0.036    0.015   -0.051    3.922  3.797  0.045 
 C10 #12    P2 #4       4.420   -0.095    0.033   -0.128  -17.473  3.995  0.125 
 C10 #12    N3 #5       3.379    0.252    0.751   -0.498    8.803  4.115  0.069 
 C10 #12    C4 #6       3.359    0.224    0.691   -0.467   -3.945  4.075  0.067 
 C10 #12    C8 #10      3.046    1.082    1.957   -0.875    0.000  4.075  0.067 
 C11 #13    N3 #5       4.613   -0.050    0.016   -0.065    8.629  4.115  0.069 
 C11 #13    C4 #6       4.523   -0.050    0.017   -0.067   -2.941  4.075  0.067 
 C11 #13    C7 #9       3.848   -0.056    0.137   -0.193   -3.963  4.075  0.067 
 C11 #13    C8 #10      4.397   -0.056    0.025   -0.081    0.000  4.075  0.067 
 C12 #14    C7 #9       4.339   -0.059    0.030   -0.088   -4.693  4.075  0.067 
 C12 #14    C9 #11      2.817    3.669    5.432   -1.763    1.870  4.193  0.068 
 C13 #15    F1 #1       3.917   -0.043    0.030   -0.073    4.131  3.797  0.045 
 C13 #15    P2 #4       4.718   -0.069    0.014   -0.083  -16.383  3.995  0.125 
 C13 #15    N3 #5       4.595   -0.051    0.016   -0.067    8.664  4.115  0.069 
 C13 #15    C7 #9       3.822   -0.053    0.149   -0.202   -3.989  4.075  0.067 
 C13 #15    C10 #12     2.787    4.070    5.956   -1.886    1.975  4.193  0.068 
 C14 #16    F1 #1       3.113    0.168    0.492   -0.324    5.181  3.797  0.045 
 C14 #16    O11 #2      3.760   -0.057    0.122   -0.179    9.151  3.955  0.064 
 C14 #16    P2 #4       3.545    0.007    0.550   -0.543  -21.729  3.995  0.125 
 C14 #16    N3 #5       3.353    0.293    0.817   -0.523    8.868  4.115  0.069 
 C14 #16    C4 #6       4.111   -0.066    0.059   -0.126   -3.232  4.075  0.067 
 C14 #16    C8 #10      3.755   -0.041    0.185   -0.227    0.000  4.075  0.067 
 C14 #16    C11 #13     2.784    4.113    6.011   -1.898    1.977  4.193  0.068 
 H31 #17    F1 #1       2.561    0.043    0.258   -0.215    0.000  2.981  0.040 
 H31 #17    P2 #4       2.838    0.211    0.641   -0.430    0.000  3.449  0.061 
 H31 #17    N3 #5       3.329   -0.011    0.093   -0.104    0.000  3.667  0.028 
 H31 #17    C4 #6       2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H32 #18    P2 #4       3.500   -0.060    0.050   -0.110    0.000  3.449  0.061 
 H32 #18    N3 #5       3.927   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H32 #18    C4 #6       3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H41 #19    F1 #1       2.737   -0.023    0.117   -0.140    0.000  2.981  0.040 
 H41 #19    O1 #3       3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H41 #19    P2 #4       2.922    0.104    0.461   -0.357    0.000  3.449  0.061 
 H41 #19    C6 #8       2.797    0.265    0.552   -0.288    0.000  3.599  0.028 
 H41 #19    C7 #9       2.862    0.184    0.432   -0.248    0.000  3.599  0.028 
 H41 #19    C8 #10      3.675   -0.028    0.021   -0.049    0.000  3.599  0.028 
 H41 #19    C9 #11      2.889    0.311    0.597   -0.287    0.000  3.793  0.025 
 H41 #19    C10 #12     2.940    0.242    0.498   -0.256    0.000  3.793  0.025 
 H41 #19    C11 #13     3.862   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H41 #19    C14 #16     3.790   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H41 #19    H31 #17     2.632    0.002    0.097   -0.095    0.000  2.970  0.022 
 H42 #20    P2 #4       3.579   -0.058    0.038   -0.095    0.000  3.449  0.061 
 H42 #20    C6 #8       3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H42 #20    C7 #9       2.678    0.484    0.864   -0.380    0.000  3.599  0.028 
 H42 #20    C8 #10      2.706    0.423    0.778   -0.356    0.000  3.599  0.028 
 H42 #20    C9 #11      3.303    0.015    0.136   -0.121    0.000  3.793  0.025 
 H42 #20    C10 #12     3.288    0.019    0.143   -0.125    0.000  3.793  0.025 
 H51 #21    O1 #3       3.356   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H51 #21    N3 #5       3.398   -0.019    0.072   -0.091    0.000  3.667  0.028 
 H51 #21    H31 #17     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H51 #21    H32 #18     2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H51 #21    H41 #19     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H51 #21    H42 #20     2.443    0.076    0.229   -0.154    0.000  2.970  0.022 
 H52 #22    O1 #3       2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H52 #22    P2 #4       3.355   -0.059    0.086   -0.145    0.000  3.449  0.061 
 H52 #22    N3 #5       2.719    0.500    0.884   -0.384    0.000  3.667  0.028 
 H52 #22    H31 #17     3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H52 #22    H32 #18     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H52 #22    H41 #19     3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H52 #22    H42 #20     2.438    0.079    0.235   -0.156    0.000  2.970  0.022 
 H7 #23     O11 #2      2.654    0.262    0.585   -0.323    0.000  3.368  0.034 
 H7 #23     P2 #4       2.695    0.526    1.126   -0.600    0.000  3.449  0.061 
 H7 #23     C4 #6       3.382   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H7 #23     C10 #12     3.384   -0.002    0.102   -0.103    0.000  3.793  0.025 
 H7 #23     C13 #15     3.958   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #23     C14 #16     2.579    1.179    1.771   -0.592    0.000  3.793  0.025 
 H81 #24    N3 #5       2.859    0.250    0.529   -0.279    0.000  3.667  0.028 
 H81 #24    C4 #6       2.894    0.152    0.383   -0.231    0.000  3.599  0.028 
 H81 #24    C9 #11      2.901    0.293    0.572   -0.279    0.000  3.793  0.025 
 H81 #24    C10 #12     2.890    0.309    0.595   -0.286    0.000  3.793  0.025 
 H81 #24    H42 #20     2.180    0.441    0.759   -0.319    0.000  2.970  0.022 
 H81 #24    H7 #23      3.038   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H82 #25    N3 #5       2.717    0.506    0.892   -0.386    0.000  3.667  0.028 
 H82 #25    C4 #6       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H82 #25    C9 #11      3.503   -0.016    0.067   -0.083    0.000  3.793  0.025 
 H82 #25    H42 #20     3.040   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H82 #25    H7 #23      2.411    0.098    0.265   -0.167    0.000  2.970  0.022 
 H83 #26    N3 #5       3.434   -0.022    0.063   -0.085    0.000  3.667  0.028 
 H83 #26    C9 #11      2.795    0.480    0.835   -0.355    0.000  3.793  0.025 
 H83 #26    C10 #12     3.206    0.045    0.192   -0.147    0.000  3.793  0.025 
 H83 #26    C14 #16     3.814   -0.025    0.023   -0.047    0.000  3.793  0.025 
 H83 #26    H7 #23      2.396    0.111    0.285   -0.174    0.000  2.970  0.022 
 H10 #27    N3 #5       3.471   -0.024    0.055   -0.079  -11.429  3.667  0.028 
 H10 #27    C4 #6       3.141    0.015    0.151   -0.136    4.215  3.599  0.028 
 H10 #27    C7 #9       2.804    0.256    0.540   -0.283    5.413  3.599  0.028 
 H10 #27    C8 #10      2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H10 #27    C12 #14     3.390   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H10 #27    C13 #15     3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #27    C14 #16     3.407   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H10 #27    H41 #19     2.871   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H10 #27    H42 #20     2.734   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H10 #27    H81 #24     2.277    0.249    0.490   -0.241    0.000  2.970  0.022 
 H10 #27    H83 #26     3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H11 #28    C9 #11      3.419   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H11 #28    C13 #15     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H11 #28    C14 #16     3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H11 #28    H10 #27     2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H12 #29    C9 #11      3.903   -0.024    0.017   -0.041   -1.808  3.793  0.025 
 H12 #29    C10 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #29    C14 #16     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #29    H11 #28     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H13 #30    C9 #11      3.420   -0.007    0.089   -0.097   -1.545  3.793  0.025 
 H13 #30    C10 #12     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H13 #30    C11 #13     3.395   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H13 #30    H12 #29     2.480    0.054    0.193   -0.139    2.214  2.970  0.022 
 H14 #31    F1 #1       2.977   -0.040    0.041   -0.081   -5.414  2.981  0.040 
 H14 #31    O11 #2      3.029   -0.008    0.129   -0.138  -11.323  3.368  0.034 
 H14 #31    P2 #4       3.222   -0.046    0.143   -0.189   23.874  3.449  0.061 
 H14 #31    N3 #5       3.421   -0.021    0.067   -0.087  -11.595  3.667  0.028 
 H14 #31    C7 #9       2.731    0.374    0.709   -0.336    5.555  3.599  0.028 
 H14 #31    C10 #12     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H14 #31    C11 #13     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H14 #31    C12 #14     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H14 #31    H7 #23      2.366    0.138    0.327   -0.189    0.000  2.970  0.022 
 H14 #31    H13 #30     2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DACYIP

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S9 #1        72    P1 #2        25    N7 #3         8    C2 #4        20
 C3 #5        20    C4 #6         1    C5 #7         1    C6 #8         1
 C8 #9         1    H31 #10       5    H41 #11       5    H42 #12       5
 H43 #13       5    H51 #14       5    H52 #15       5    H53 #16       5
 H61 #17       5    H62 #18       5    H81 #19       5    H82 #20       5
 H83 #21       5    C2G #22      20    C8G #23       1    H62G #24      5
 C4G #25       1    C5G #26       1    H81G #27      5    H82G #28      5
 H83G #29      5    H41G #30      5    H42G #31      5    H43G #32      5
 H51G #33      5    H52G #34      5    H53G #35      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S9 #1       S-P    P1 #2       PTET   N7 #3       NR     C2 #4       CR4R
 C3 #5       CR4R   C4 #6       CR     C5 #7       CR     C6 #8       CR  
 C8 #9       CR     H31 #10     HC     H41 #11     HC     H42 #12     HC  
 H43 #13     HC     H51 #14     HC     H52 #15     HC     H53 #16     HC  
 H61 #17     HC     H62 #18     HC     H81 #19     HC     H82 #20     HC  
 H83 #21     HC     C2G #22     CR4R   C8G #23     CR     H62G #24    HC  
 C4G #25     CR     C5G #26     CR     H81G #27    HC     H82G #28    HC  
 H83G #29    HC     H41G #30    HC     H42G #31    HC     H43G #32    HC  
 H51G #33    HC     H52G #34    HC     H53G #35    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S9 #1     -0.677    P1 #2      1.007    N7 #3     -0.808    C2 #4     -0.031
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C8 #9      0.270    H31 #10    0.000    H41 #11    0.000    H42 #12    0.000
 H43 #13    0.000    H51 #14    0.000    H52 #15    0.000    H53 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    C2G #22   -0.031    C8G #23    0.270    H62G #24   0.000
 C4G #25    0.000    C5G #26    0.000    H81G #27   0.000    H82G #28   0.000
 H83G #29   0.000    H41G #30   0.000    H42G #31   0.000    H43G #32   0.000
 H51G #33   0.000    H52G #34   0.000    H53G #35   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S9 #1      0.000    P1 #2      0.000    N7 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C8 #9      0.000    H31 #10    0.000    H41 #11    0.000    H42 #12    0.000
 H43 #13    0.000    H51 #14    0.000    H52 #15    0.000    H53 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    C2G #22    0.000    C8G #23    0.000    H62G #24   0.000
 C4G #25    0.000    C5G #26    0.000    H81G #27   0.000    H82G #28   0.000
 H83G #29   0.000    H41G #30   0.000    H42G #31   0.000    H43G #32   0.000
 H51G #33   0.000    H52G #34   0.000    H53G #35   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.01608
 
 Bond Stretching          3.27780
 Angle Bending            7.33046
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.54914
 Bond Torsion
     Rotatable Bonds      0.59644
     Ring Bonds           5.16302
     Total Torsion        5.75946
 Nonbonded
     vdW Repulsion       56.73501
     vdW Attraction     -39.58013
     Net vdW             17.15489
 Electrostatic          -27.05566
 
     RMS gradient =  1.74E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S9 #1      P1 #2         72   25     0      1.961    1.950    0.011     0.030     3.744
 P1 #2      N7 #3         25    8     0      1.671    1.660    0.011     0.042     4.629
 P1 #2      C2 #4         25   20     0      1.854    1.838    0.016     0.046     2.718
 P1 #2      C2G #22       25   20     0      1.854    1.838    0.016     0.046     2.718
 N7 #3      C8 #9          8    1     0      1.466    1.451    0.015     0.076     5.084
 N7 #3      C8G #23        8    1     0      1.466    1.451    0.015     0.077     5.084
 C2 #4      C3 #5         20   20     0      1.585    1.526    0.059     0.809     3.663
 C2 #4      C4 #6         20    1     0      1.535    1.504    0.031     0.309     4.650
 C2 #4      C5 #7         20    1     0      1.532    1.504    0.028     0.244     4.650
 C3 #5      C6 #8         20    1     0      1.526    1.504    0.022     0.159     4.650
 C3 #5      H31 #10       20    5     0      1.104    1.093    0.011     0.038     4.852
 C3 #5      C2G #22       20   20     0      1.585    1.526    0.059     0.807     3.663
 C4 #6      H41 #11        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      H42 #12        1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #6      H43 #13        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #7      H51 #14        1    5     0      1.088    1.093   -0.005     0.007     4.766
 C5 #7      H52 #15        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #7      H53 #16        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #8      H61 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #8      H62 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #8      H62G #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #9      H81 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #9      H82 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #9      H83 #21        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2G #22    C4G #25       20    1     0      1.535    1.504    0.031     0.310     4.650
 C2G #22    C5G #26       20    1     0      1.532    1.504    0.028     0.244     4.650
 C8G #23    H81G #27       1    5     0      1.095    1.093    0.002     0.002     4.766
 C8G #23    H82G #28       1    5     0      1.093    1.093    0.000     0.000     4.766
 C8G #23    H83G #29       1    5     0      1.095    1.093    0.002     0.002     4.766
 C4G #25    H41G #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 C4G #25    H42G #31       1    5     0      1.096    1.093    0.003     0.003     4.766
 C4G #25    H43G #32       1    5     0      1.095    1.093    0.002     0.002     4.766
 C5G #26    H51G #33       1    5     0      1.088    1.093   -0.005     0.007     4.766
 C5G #26    H52G #34       1    5     0      1.094    1.093    0.001     0.001     4.766
 C5G #26    H53G #35       1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.2778


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S9   P1 #2      N7    72   25    8    0     115.841    117.767     -1.926      0.080      0.977
 S9   P1 #2      C2    72   25   20    0     116.015    111.595      4.420      0.401      0.965
 S9   P1 #2      C2G   72   25   20    0     116.014    111.595      4.419      0.400      0.965
 N7   P1 #2      C2     8   25   20    0     111.734    108.094      3.640      0.286      1.010
 N7   P1 #2      C2G    8   25   20    0     111.733    108.094      3.639      0.286      1.010
 C2   P1 #2      C2G   20   25   20    4      80.613     85.039     -4.426      0.540      1.220
 P1   N7 #3      C8    25    8    1    0     116.662    117.482     -0.820      0.013      0.865
 P1   N7 #3      C8G   25    8    1    0     116.663    117.482     -0.819      0.013      0.865
 C8   N7 #3      C8G    1    8    1    0     108.073    107.018      1.055      0.026      1.090
 P1   C2 #4      C3    25   20   20    4      85.454     84.818      0.636      0.010      1.181
 P1   C2 #4      C4    25   20    1    0     116.035    116.096     -0.061      0.000      0.744
 P1   C2 #4      C5    25   20    1    0     116.801    116.096      0.705      0.008      0.744
 C3   C2 #4      C4    20   20    1    0     111.831    113.313     -1.482      0.024      0.502
 C3   C2 #4      C5    20   20    1    0     117.071    113.313      3.758      0.151      0.502
 C4   C2 #4      C5     1   20    1    0     108.373    113.131     -4.758      0.484      0.943
 C2   C3 #5      C6    20   20    1    0     117.096    113.313      3.783      0.153      0.502
 C2   C3 #5      H31   20   20    5    0     109.722    113.940     -4.218      0.226      0.564
 C2   C3 #5      C2G   20   20   20    4      98.341     90.294      8.047      1.539      1.149
 C6   C3 #5      H31    1   20    5    0     104.765    114.057     -9.292      0.840      0.417
 C6   C3 #5      C2G    1   20   20    0     117.098    113.313      3.785      0.154      0.502
 H31  C3 #5      C2G    5   20   20    0     109.722    113.940     -4.218      0.226      0.564
 C2   C4 #6      H41   20    1    5    0     112.333    111.000      1.333      0.027      0.706
 C2   C4 #6      H42   20    1    5    0     110.789    111.000     -0.211      0.001      0.706
 C2   C4 #6      H43   20    1    5    0     110.614    111.000     -0.386      0.002      0.706
 H41  C4 #6      H42    5    1    5    0     106.962    108.836     -1.874      0.040      0.516
 H41  C4 #6      H43    5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 H42  C4 #6      H43    5    1    5    0     108.058    108.836     -0.778      0.007      0.516
 C2   C5 #7      H51   20    1    5    0     113.220    111.000      2.220      0.075      0.706
 C2   C5 #7      H52   20    1    5    0     110.910    111.000     -0.090      0.000      0.706
 C2   C5 #7      H53   20    1    5    0     110.880    111.000     -0.120      0.000      0.706
 H51  C5 #7      H52    5    1    5    0     107.034    108.836     -1.802      0.037      0.516
 H51  C5 #7      H53    5    1    5    0     107.563    108.836     -1.273      0.019      0.516
 H52  C5 #7      H53    5    1    5    0     106.940    108.836     -1.896      0.041      0.516
 C3   C6 #8      H61   20    1    5    0     112.077    111.000      1.077      0.018      0.706
 C3   C6 #8      H62   20    1    5    0     110.476    111.000     -0.524      0.004      0.706
 C3   C6 #8      H62G  20    1    5    0     110.477    111.000     -0.523      0.004      0.706
 H61  C6 #8      H62    5    1    5    0     107.946    108.836     -0.890      0.009      0.516
 H61  C6 #8      H62G   5    1    5    0     107.946    108.836     -0.890      0.009      0.516
 H62  C6 #8      H62G   5    1    5    0     107.768    108.836     -1.068      0.013      0.516
 N7   C8 #9      H81    8    1    5    0     110.873    110.297      0.576      0.005      0.653
 N7   C8 #9      H82    8    1    5    0     110.918    110.297      0.621      0.005      0.653
 N7   C8 #9      H83    8    1    5    0     111.792    110.297      1.495      0.032      0.653
 H81  C8 #9      H82    5    1    5    0     106.880    108.836     -1.956      0.044      0.516
 H81  C8 #9      H83    5    1    5    0     108.684    108.836     -0.152      0.000      0.516
 H82  C8 #9      H83    5    1    5    0     107.502    108.836     -1.334      0.020      0.516
 P1   C2G #22    C3    25   20   20    4      85.454     84.818      0.636      0.010      1.181
 P1   C2G #22    C4G   25   20    1    0     116.035    116.096     -0.061      0.000      0.744
 P1   C2G #22    C5G   25   20    1    0     116.800    116.096      0.704      0.008      0.744
 C3   C2G #22    C4G   20   20    1    0     111.830    113.313     -1.483      0.024      0.502
 C3   C2G #22    C5G   20   20    1    0     117.071    113.313      3.758      0.151      0.502
 C4G  C2G #22    C5G    1   20    1    0     108.373    113.131     -4.758      0.484      0.943
 N7   C8G #23    H81G   8    1    5    0     110.874    110.297      0.577      0.005      0.653
 N7   C8G #23    H82G   8    1    5    0     110.918    110.297      0.621      0.005      0.653
 N7   C8G #23    H83G   8    1    5    0     111.793    110.297      1.496      0.032      0.653
 H81G C8G #23    H82G   5    1    5    0     106.880    108.836     -1.956      0.044      0.516
 H81G C8G #23    H83G   5    1    5    0     108.683    108.836     -0.153      0.000      0.516
 H82G C8G #23    H83G   5    1    5    0     107.501    108.836     -1.335      0.020      0.516
 C2G  C4G #25    H41G  20    1    5    0     112.333    111.000      1.333      0.027      0.706
 C2G  C4G #25    H42G  20    1    5    0     110.791    111.000     -0.209      0.001      0.706
 C2G  C4G #25    H43G  20    1    5    0     110.615    111.000     -0.385      0.002      0.706
 H41G C4G #25    H42G   5    1    5    0     106.962    108.836     -1.874      0.040      0.516
 H41G C4G #25    H43G   5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 H42G C4G #25    H43G   5    1    5    0     108.054    108.836     -0.782      0.007      0.516
 C2G  C5G #26    H51G  20    1    5    0     113.224    111.000      2.224      0.075      0.706
 C2G  C5G #26    H52G  20    1    5    0     110.909    111.000     -0.091      0.000      0.706
 C2G  C5G #26    H53G  20    1    5    0     110.880    111.000     -0.120      0.000      0.706
 H51G C5G #26    H52G   5    1    5    0     107.032    108.836     -1.804      0.037      0.516
 H51G C5G #26    H53G   5    1    5    0     107.564    108.836     -1.272      0.018      0.516
 H52G C5G #26    H53G   5    1    5    0     106.936    108.836     -1.900      0.041      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.3305


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S9   P1 #2      N7    72   25    8    0     115.841     -1.926      0.011     -0.013      0.250
 N7   P1 #2      S9     8   25   72    0     115.841     -1.926      0.011     -0.014      0.250
 S9   P1 #2      C2    72   25   20    0     116.015      4.420      0.011      0.030      0.250
 C2   P1 #2      S9    20   25   72    0     116.015      4.420      0.016      0.043      0.250
 S9   P1 #2      C2G   72   25   20    0     116.014      4.419      0.011      0.030      0.250
 C2G  P1 #2      S9    20   25   72    0     116.014      4.419      0.016      0.043      0.250
 N7   P1 #2      C2     8   25   20    0     111.734      3.640      0.011      0.031      0.300
 C2   P1 #2      N7    20   25    8    0     111.734      3.640      0.016      0.043      0.300
 N7   P1 #2      C2G    8   25   20    0     111.733      3.639      0.011      0.031      0.300
 C2G  P1 #2      N7    20   25    8    0     111.733      3.639      0.016      0.043      0.300
 C2   P1 #2      C2G   20   25   20    4      80.613     -4.426      0.016     -0.052      0.300
 C2G  P1 #2      C2    20   25   20    4      80.613     -4.426      0.016     -0.052      0.300
 P1   N7 #3      C8    25    8    1    0     116.662     -0.820      0.011     -0.012      0.500
 C8   N7 #3      P1     1    8   25    0     116.662     -0.820      0.015     -0.009      0.300
 P1   N7 #3      C8G   25    8    1    0     116.663     -0.819      0.011     -0.012      0.500
 C8G  N7 #3      P1     1    8   25    0     116.663     -0.819      0.015     -0.009      0.300
 C8   N7 #3      C8G    1    8    1    0     108.073      1.055      0.015      0.012      0.312
 C8G  N7 #3      C8     1    8    1    0     108.073      1.055      0.015      0.012      0.312
 P1   C2 #4      C3    25   20   20    4      85.454      0.636      0.016      0.012      0.500
 C3   C2 #4      P1    20   20   25    4      85.454      0.636      0.059      0.028      0.300
 P1   C2 #4      C4    25   20    1    0     116.035     -0.061      0.016     -0.001      0.500
 C4   C2 #4      P1     1   20   25    0     116.035     -0.061      0.031     -0.001      0.300
 P1   C2 #4      C5    25   20    1    0     116.801      0.705      0.016      0.014      0.500
 C5   C2 #4      P1     1   20   25    0     116.801      0.705      0.028      0.015      0.300
 C3   C2 #4      C4    20   20    1    0     111.831     -1.482      0.059     -0.001      0.004
 C4   C2 #4      C3     1   20   20    0     111.831     -1.482      0.031     -0.021      0.179
 C3   C2 #4      C5    20   20    1    0     117.071      3.758      0.059      0.002      0.004
 C5   C2 #4      C3     1   20   20    0     117.071      3.758      0.028      0.047      0.179
 C4   C2 #4      C5     1   20    1    0     108.373     -4.758      0.031     -0.112      0.300
 C5   C2 #4      C4     1   20    1    0     108.373     -4.758      0.028     -0.100      0.300
 C2   C3 #5      C6    20   20    1    0     117.096      3.783      0.059      0.002      0.004
 C6   C3 #5      C2     1   20   20    0     117.096      3.783      0.022      0.038      0.179
 C2   C3 #5      H31   20   20    5    0     109.722     -4.218      0.059     -0.049      0.079
 H31  C3 #5      C2     5   20   20    0     109.722     -4.218      0.011     -0.011      0.101
 C2   C3 #5      C2G   20   20   20    4      98.341      8.047      0.059      0.336      0.283
 C2G  C3 #5      C2    20   20   20    4      98.341      8.047      0.059      0.335      0.283
 C6   C3 #5      H31    1   20    5    0     104.765     -9.292      0.022     -0.151      0.290
 H31  C3 #5      C6     5   20    1    0     104.765     -9.292      0.011     -0.024      0.098
 C6   C3 #5      C2G    1   20   20    0     117.098      3.785      0.022      0.038      0.179
 C2G  C3 #5      C6    20   20    1    0     117.098      3.785      0.059      0.002      0.004
 H31  C3 #5      C2G    5   20   20    0     109.722     -4.218      0.011     -0.011      0.101
 C2G  C3 #5      H31   20   20    5    0     109.722     -4.218      0.059     -0.049      0.079
 C2   C4 #6      H41   20    1    5    0     112.333      1.333      0.031      0.034      0.327
 H41  C4 #6      C2     5    1   20    0     112.333      1.333      0.001      0.000      0.069
 C2   C4 #6      H42   20    1    5    0     110.789     -0.211      0.031     -0.005      0.327
 H42  C4 #6      C2     5    1   20    0     110.789     -0.211      0.003      0.000      0.069
 C2   C4 #6      H43   20    1    5    0     110.614     -0.386      0.031     -0.010      0.327
 H43  C4 #6      C2     5    1   20    0     110.614     -0.386      0.002      0.000      0.069
 H41  C4 #6      H42    5    1    5    0     106.962     -1.874      0.001      0.000      0.115
 H42  C4 #6      H41    5    1    5    0     106.962     -1.874      0.003     -0.001      0.115
 H41  C4 #6      H43    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H43  C4 #6      H41    5    1    5    0     107.903     -0.933      0.002     -0.001      0.115
 H42  C4 #6      H43    5    1    5    0     108.058     -0.778      0.003     -0.001      0.115
 H43  C4 #6      H42    5    1    5    0     108.058     -0.778      0.002      0.000      0.115
 C2   C5 #7      H51   20    1    5    0     113.220      2.220      0.028      0.051      0.327
 H51  C5 #7      C2     5    1   20    0     113.220      2.220     -0.005     -0.002      0.069
 C2   C5 #7      H52   20    1    5    0     110.910     -0.090      0.028     -0.002      0.327
 H52  C5 #7      C2     5    1   20    0     110.910     -0.090      0.001      0.000      0.069
 C2   C5 #7      H53   20    1    5    0     110.880     -0.120      0.028     -0.003      0.327
 H53  C5 #7      C2     5    1   20    0     110.880     -0.120      0.003      0.000      0.069
 H51  C5 #7      H52    5    1    5    0     107.034     -1.802     -0.005      0.002      0.115
 H52  C5 #7      H51    5    1    5    0     107.034     -1.802      0.001     -0.001      0.115
 H51  C5 #7      H53    5    1    5    0     107.563     -1.273     -0.005      0.002      0.115
 H53  C5 #7      H51    5    1    5    0     107.563     -1.273      0.003     -0.001      0.115
 H52  C5 #7      H53    5    1    5    0     106.940     -1.896      0.001     -0.001      0.115
 H53  C5 #7      H52    5    1    5    0     106.940     -1.896      0.003     -0.001      0.115
 C3   C6 #8      H61   20    1    5    0     112.077      1.077      0.022      0.020      0.327
 H61  C6 #8      C3     5    1   20    0     112.077      1.077      0.001      0.000      0.069
 C3   C6 #8      H62   20    1    5    0     110.476     -0.524      0.022     -0.010      0.327
 H62  C6 #8      C3     5    1   20    0     110.476     -0.524      0.002      0.000      0.069
 C3   C6 #8      H62G  20    1    5    0     110.477     -0.523      0.022     -0.010      0.327
 H62G C6 #8      C3     5    1   20    0     110.477     -0.523      0.002      0.000      0.069
 H61  C6 #8      H62    5    1    5    0     107.946     -0.890      0.001      0.000      0.115
 H62  C6 #8      H61    5    1    5    0     107.946     -0.890      0.002      0.000      0.115
 H61  C6 #8      H62G   5    1    5    0     107.946     -0.890      0.001      0.000      0.115
 H62G C6 #8      H61    5    1    5    0     107.946     -0.890      0.002      0.000      0.115
 H62  C6 #8      H62G   5    1    5    0     107.768     -1.068      0.002     -0.001      0.115
 H62G C6 #8      H62    5    1    5    0     107.768     -1.068      0.002     -0.001      0.115
 N7   C8 #9      H81    8    1    5    0     110.873      0.576      0.015      0.008      0.358
 H81  C8 #9      N7     5    1    8    0     110.873      0.576      0.002      0.000      0.027
 N7   C8 #9      H82    8    1    5    0     110.918      0.621      0.015      0.008      0.358
 H82  C8 #9      N7     5    1    8    0     110.918      0.621      0.000      0.000      0.027
 N7   C8 #9      H83    8    1    5    0     111.792      1.495      0.015      0.020      0.358
 H83  C8 #9      N7     5    1    8    0     111.792      1.495      0.002      0.000      0.027
 H81  C8 #9      H82    5    1    5    0     106.880     -1.956      0.002     -0.001      0.115
 H82  C8 #9      H81    5    1    5    0     106.880     -1.956      0.000      0.000      0.115
 H81  C8 #9      H83    5    1    5    0     108.684     -0.152      0.002      0.000      0.115
 H83  C8 #9      H81    5    1    5    0     108.684     -0.152      0.002      0.000      0.115
 H82  C8 #9      H83    5    1    5    0     107.502     -1.334      0.000      0.000      0.115
 H83  C8 #9      H82    5    1    5    0     107.502     -1.334      0.002     -0.001      0.115
 P1   C2G #22    C3    25   20   20    4      85.454      0.636      0.016      0.012      0.500
 C3   C2G #22    P1    20   20   25    4      85.454      0.636      0.059      0.028      0.300
 P1   C2G #22    C4G   25   20    1    0     116.035     -0.061      0.016     -0.001      0.500
 C4G  C2G #22    P1     1   20   25    0     116.035     -0.061      0.031     -0.001      0.300
 P1   C2G #22    C5G   25   20    1    0     116.800      0.704      0.016      0.014      0.500
 C5G  C2G #22    P1     1   20   25    0     116.800      0.704      0.028      0.015      0.300
 C3   C2G #22    C4G   20   20    1    0     111.830     -1.483      0.059     -0.001      0.004
 C4G  C2G #22    C3     1   20   20    0     111.830     -1.483      0.031     -0.021      0.179
 C3   C2G #22    C5G   20   20    1    0     117.071      3.758      0.059      0.002      0.004
 C5G  C2G #22    C3     1   20   20    0     117.071      3.758      0.028      0.047      0.179
 C4G  C2G #22    C5G    1   20    1    0     108.373     -4.758      0.031     -0.113      0.300
 C5G  C2G #22    C4G    1   20    1    0     108.373     -4.758      0.028     -0.100      0.300
 N7   C8G #23    H81G   8    1    5    0     110.874      0.577      0.015      0.008      0.358
 H81G C8G #23    N7     5    1    8    0     110.874      0.577      0.002      0.000      0.027
 N7   C8G #23    H82G   8    1    5    0     110.918      0.621      0.015      0.008      0.358
 H82G C8G #23    N7     5    1    8    0     110.918      0.621      0.000      0.000      0.027
 N7   C8G #23    H83G   8    1    5    0     111.793      1.496      0.015      0.020      0.358
 H83G C8G #23    N7     5    1    8    0     111.793      1.496      0.002      0.000      0.027
 H81G C8G #23    H82G   5    1    5    0     106.880     -1.956      0.002     -0.001      0.115
 H82G C8G #23    H81G   5    1    5    0     106.880     -1.956      0.000      0.000      0.115
 H81G C8G #23    H83G   5    1    5    0     108.683     -0.153      0.002      0.000      0.115
 H83G C8G #23    H81G   5    1    5    0     108.683     -0.153      0.002      0.000      0.115
 H82G C8G #23    H83G   5    1    5    0     107.501     -1.335      0.000      0.000      0.115
 H83G C8G #23    H82G   5    1    5    0     107.501     -1.335      0.002     -0.001      0.115
 C2G  C4G #25    H41G  20    1    5    0     112.333      1.333      0.031      0.034      0.327
 H41G C4G #25    C2G    5    1   20    0     112.333      1.333      0.001      0.000      0.069
 C2G  C4G #25    H42G  20    1    5    0     110.791     -0.209      0.031     -0.005      0.327
 H42G C4G #25    C2G    5    1   20    0     110.791     -0.209      0.003      0.000      0.069
 C2G  C4G #25    H43G  20    1    5    0     110.615     -0.385      0.031     -0.010      0.327
 H43G C4G #25    C2G    5    1   20    0     110.615     -0.385      0.002      0.000      0.069
 H41G C4G #25    H42G   5    1    5    0     106.962     -1.874      0.001      0.000      0.115
 H42G C4G #25    H41G   5    1    5    0     106.962     -1.874      0.003     -0.001      0.115
 H41G C4G #25    H43G   5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H43G C4G #25    H41G   5    1    5    0     107.903     -0.933      0.002     -0.001      0.115
 H42G C4G #25    H43G   5    1    5    0     108.054     -0.782      0.003     -0.001      0.115
 H43G C4G #25    H42G   5    1    5    0     108.054     -0.782      0.002      0.000      0.115
 C2G  C5G #26    H51G  20    1    5    0     113.224      2.224      0.028      0.051      0.327
 H51G C5G #26    C2G    5    1   20    0     113.224      2.224     -0.005     -0.002      0.069
 C2G  C5G #26    H52G  20    1    5    0     110.909     -0.091      0.028     -0.002      0.327
 H52G C5G #26    C2G    5    1   20    0     110.909     -0.091      0.001      0.000      0.069
 C2G  C5G #26    H53G  20    1    5    0     110.880     -0.120      0.028     -0.003      0.327
 H53G C5G #26    C2G    5    1   20    0     110.880     -0.120      0.003      0.000      0.069
 H51G C5G #26    H52G   5    1    5    0     107.032     -1.804     -0.005      0.002      0.115
 H52G C5G #26    H51G   5    1    5    0     107.032     -1.804      0.001     -0.001      0.115
 H51G C5G #26    H53G   5    1    5    0     107.564     -1.272     -0.005      0.002      0.115
 H53G C5G #26    H51G   5    1    5    0     107.564     -1.272      0.003     -0.001      0.115
 H52G C5G #26    H53G   5    1    5    0     106.936     -1.900      0.001     -0.001      0.115
 H53G C5G #26    H52G   5    1    5    0     106.936     -1.900      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5491


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N7   C8   C8G #23       25  8  1  1        43.332       0.000      0.000
 P1   N7   C8G  C8 #9         25  8  1  1       -43.332       0.000      0.000
 C8   N7   C8G  P1 #2          1  8  1 25        40.172       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S9   P1 #2      N7 #3      C8       72  25   8   1     0      64.919     0.005   0.000   0.000   0.316
 S9   P1 #2      N7 #3      C8G      72  25   8   1     0     -64.917     0.005   0.000   0.000   0.316
 S9   P1 #2      C2 #4      C3       72  25  20  20     0      92.565     0.142   0.000   0.000   0.251
 S9   P1 #2      C2 #4      C4       72  25  20   1     0     -19.541     0.191   0.000   0.000   0.251
 S9   P1 #2      C2 #4      C5       72  25  20   1     0    -149.315     0.130   0.000   0.000   0.251
 S9   P1 #2      C2G #22    C3       72  25  20  20     0     -92.566     0.142   0.000   0.000   0.251
 S9   P1 #2      C2G #22    C4G      72  25  20   1     0      19.540     0.191   0.000   0.000   0.251
 S9   P1 #2      C2G #22    C5G      72  25  20   1     0     149.315     0.130   0.000   0.000   0.251
 P1   N7 #3      C8 #9      H81      25   8   1   5     0     166.225     0.045   0.000  -0.300   0.500
 P1   N7 #3      C8 #9      H82      25   8   1   5     0      47.641    -0.113   0.000  -0.300   0.500
 P1   N7 #3      C8 #9      H83      25   8   1   5     0     -72.329    -0.222   0.000  -0.300   0.500
 P1   N7 #3      C8G #23    H81G     25   8   1   5     0    -166.226     0.045   0.000  -0.300   0.500
 P1   N7 #3      C8G #23    H82G     25   8   1   5     0     -47.641    -0.113   0.000  -0.300   0.500
 P1   N7 #3      C8G #23    H83G     25   8   1   5     0      72.328    -0.222   0.000  -0.300   0.500
 P1   C2 #4      C3 #5      C6       25  20  20   1     0     152.087     0.089   0.000   0.000   0.200
 P1   C2 #4      C3 #5      H31      25  20  20   5     0     -88.735     0.093   0.000   0.000   0.200
 P1   C2 #4      C3 #5      C2G      25  20  20  20     4      25.776     0.000   0.000   0.000   0.000
 P1   C2 #4      C4 #6      H41      25  20   1   5     0      52.051     0.015   0.000   0.000   0.350
 P1   C2 #4      C4 #6      H42      25  20   1   5     0     171.610     0.017   0.000   0.000   0.350
 P1   C2 #4      C4 #6      H43      25  20   1   5     0     -68.586     0.017   0.000   0.000   0.350
 P1   C2 #4      C5 #7      H51      25  20   1   5     0     -42.480     0.069   0.000   0.000   0.350
 P1   C2 #4      C5 #7      H52      25  20   1   5     0      77.861     0.071   0.000   0.000   0.350
 P1   C2 #4      C5 #7      H53      25  20   1   5     0    -163.482     0.061   0.000   0.000   0.350
 P1   C2G #22    C3 #5      C2       25  20  20  20     4     -25.776     0.000   0.000   0.000   0.000
 P1   C2G #22    C3 #5      C6       25  20  20   1     0    -152.084     0.089   0.000   0.000   0.200
 P1   C2G #22    C3 #5      H31      25  20  20   5     0      88.735     0.093   0.000   0.000   0.200
 P1   C2G #22    C4G #25    H41G     25  20   1   5     0     -52.051     0.015   0.000   0.000   0.350
 P1   C2G #22    C4G #25    H42G     25  20   1   5     0    -171.611     0.017   0.000   0.000   0.350
 P1   C2G #22    C4G #25    H43G     25  20   1   5     0      68.587     0.017   0.000   0.000   0.350
 P1   C2G #22    C5G #26    H51G     25  20   1   5     0      42.478     0.069   0.000   0.000   0.350
 P1   C2G #22    C5G #26    H52G     25  20   1   5     0     -77.863     0.071   0.000   0.000   0.350
 P1   C2G #22    C5G #26    H53G     25  20   1   5     0     163.484     0.061   0.000   0.000   0.350
 N7   P1 #2      C2 #4      C3        8  25  20  20     0    -131.652     0.228   0.000   0.000   0.251
 N7   P1 #2      C2 #4      C4        8  25  20   1     0     116.241     0.249   0.000   0.000   0.251
 N7   P1 #2      C2 #4      C5        8  25  20   1     0     -13.533     0.221   0.000   0.000   0.251
 N7   P1 #2      C2G #22    C3        8  25  20  20     0     131.654     0.228   0.000   0.000   0.251
 N7   P1 #2      C2G #22    C4G       8  25  20   1     0    -116.240     0.249   0.000   0.000   0.251
 N7   P1 #2      C2G #22    C5G       8  25  20   1     0      13.535     0.221   0.000   0.000   0.251
 C2   P1 #2      N7 #3      C8       20  25   8   1     0     -70.946     0.025   0.000   0.000   0.316
 C2   P1 #2      N7 #3      C8G      20  25   8   1     0     159.218     0.085   0.000   0.000   0.316
 C2   P1 #2      C2G #22    C3       20  25  20  20     4      21.890     0.177   0.000   0.000   0.251
 C2   P1 #2      C2G #22    C4G      20  25  20   1     0     133.996     0.219   0.000   0.000   0.251
 C2   P1 #2      C2G #22    C5G      20  25  20   1     0     -96.229     0.166   0.000   0.000   0.251
 C2   C3 #5      C6 #8      H61      20  20   1   5     0     -58.207     0.001   0.000   0.000   0.361
 C2   C3 #5      C6 #8      H62      20  20   1   5     0    -178.630     0.000   0.000   0.000   0.361
 C2   C3 #5      C6 #8      H62G     20  20   1   5     0      62.216     0.001   0.000   0.000   0.361
 C2   C3 #5      C2G #22    C4G      20  20  20   1     0    -142.038     0.067  -0.063  -0.064   0.140
 C2   C3 #5      C2G #22    C5G      20  20  20   1     0      92.084    -0.017  -0.063  -0.064   0.140
 C3   C2 #4      P1 #2      C2G      20  20  25  20     4     -21.890     0.177   0.000   0.000   0.251
 C3   C2 #4      C4 #6      H41      20  20   1   5     0     -43.726     0.062   0.000   0.000   0.361
 C3   C2 #4      C4 #6      H42      20  20   1   5     0      75.832     0.059   0.000   0.000   0.361
 C3   C2 #4      C4 #6      H43      20  20   1   5     0    -164.363     0.057   0.000   0.000   0.361
 C3   C2 #4      C5 #7      H51      20  20   1   5     0      56.637     0.003   0.000   0.000   0.361
 C3   C2 #4      C5 #7      H52      20  20   1   5     0     176.978     0.002   0.000   0.000   0.361
 C3   C2 #4      C5 #7      H53      20  20   1   5     0     -64.365     0.005   0.000   0.000   0.361
 C3   C2G #22    C4G #25    H41G     20  20   1   5     0      43.726     0.062   0.000   0.000   0.361
 C3   C2G #22    C4G #25    H42G     20  20   1   5     0     -75.834     0.059   0.000   0.000   0.361
 C3   C2G #22    C4G #25    H43G     20  20   1   5     0     164.364     0.057   0.000   0.000   0.361
 C3   C2G #22    C5G #26    H51G     20  20   1   5     0     -56.640     0.003   0.000   0.000   0.361
 C3   C2G #22    C5G #26    H52G     20  20   1   5     0    -176.980     0.002   0.000   0.000   0.361
 C3   C2G #22    C5G #26    H53G     20  20   1   5     0      64.367     0.005   0.000   0.000   0.361
 C4   C2 #4      P1 #2      C2G       1  20  25  20     0    -133.996     0.219   0.000   0.000   0.251
 C4   C2 #4      C3 #5      C6        1  20  20   1     0     -91.652     0.109   0.000   0.000   0.200
 C4   C2 #4      C3 #5      H31       1  20  20   5     0      27.526     0.276   0.067   0.081   0.347
 C4   C2 #4      C3 #5      C2G       1  20  20  20     0     142.038     0.067  -0.063  -0.064   0.140
 C4   C2 #4      C5 #7      H51       1  20   1   5     0    -175.788     0.004   0.000   0.000   0.350
 C4   C2 #4      C5 #7      H52       1  20   1   5     0     -55.448     0.005   0.000   0.000   0.350
 C4   C2 #4      C5 #7      H53       1  20   1   5     0      63.209     0.002   0.000   0.000   0.350
 C5   C2 #4      P1 #2      C2G       1  20  25  20     0      96.230     0.166   0.000   0.000   0.251
 C5   C2 #4      C3 #5      C6        1  20  20   1     0      34.226     0.078   0.000   0.000   0.200
 C5   C2 #4      C3 #5      H31       1  20  20   5     0     153.404     0.163   0.067   0.081   0.347
 C5   C2 #4      C3 #5      C2G       1  20  20  20     0     -92.084    -0.017  -0.063  -0.064   0.140
 C5   C2 #4      C4 #6      H41       1  20   1   5     0    -174.240     0.008   0.000   0.000   0.350
 C5   C2 #4      C4 #6      H42       1  20   1   5     0     -54.681     0.007   0.000   0.000   0.350
 C5   C2 #4      C4 #6      H43       1  20   1   5     0      65.124     0.006   0.000   0.000   0.350
 C6   C3 #5      C2G #22    C4G       1  20  20   1     0      91.654     0.109   0.000   0.000   0.200
 C6   C3 #5      C2G #22    C5G       1  20  20   1     0     -34.224     0.078   0.000   0.000   0.200
 C8   N7 #3      P1 #2      C2G       1   8  25  20     0    -159.220     0.085   0.000   0.000   0.316
 C8   N7 #3      C8G #23    H81G      1   8   1   5     0      59.981     0.006   0.393  -0.385   0.562
 C8   N7 #3      C8G #23    H82G      1   8   1   5     0     178.566     0.001   0.393  -0.385   0.562
 C8   N7 #3      C8G #23    H83G      1   8   1   5     0     -61.465    -0.006   0.393  -0.385   0.562
 H31  C3 #5      C6 #8      H61       5  20   1   5     0     180.000     0.000   0.000   0.000   0.344
 H31  C3 #5      C6 #8      H62       5  20   1   5     0      59.577     0.000   0.000   0.000   0.344
 H31  C3 #5      C6 #8      H62G      5  20   1   5     0     -59.577     0.000   0.000   0.000   0.344
 H31  C3 #5      C2G #22    C4G       5  20  20   1     0     -27.527     0.276   0.067   0.081   0.347
 H31  C3 #5      C2G #22    C5G       5  20  20   1     0    -153.404     0.163   0.067   0.081   0.347
 H61  C6 #8      C3 #5      C2G       5   1  20  20     0      58.205     0.001   0.000   0.000   0.361
 H62  C6 #8      C3 #5      C2G       5   1  20  20     0     -62.218     0.001   0.000   0.000   0.361
 H81  C8 #9      N7 #3      C8G       5   1   8   1     0     -59.982     0.006   0.393  -0.385   0.562
 H82  C8 #9      N7 #3      C8G       5   1   8   1     0    -178.566     0.001   0.393  -0.385   0.562
 H83  C8 #9      N7 #3      C8G       5   1   8   1     0      61.464    -0.006   0.393  -0.385   0.562
 C2G  P1 #2      N7 #3      C8G      20  25   8   1     0      70.944     0.025   0.000   0.000   0.316
 C2G  C3 #5      C6 #8      H62G     20  20   1   5     0     178.628     0.000   0.000   0.000   0.361
 C4G  C2G #22    C5G #26    H51G      1  20   1   5     0     175.787     0.004   0.000   0.000   0.350
 C4G  C2G #22    C5G #26    H52G      1  20   1   5     0      55.446     0.005   0.000   0.000   0.350
 C4G  C2G #22    C5G #26    H53G      1  20   1   5     0     -63.207     0.002   0.000   0.000   0.350
 C5G  C2G #22    C4G #25    H41G      1  20   1   5     0     174.240     0.008   0.000   0.000   0.350
 C5G  C2G #22    C4G #25    H42G      1  20   1   5     0      54.680     0.007   0.000   0.000   0.350
 C5G  C2G #22    C4G #25    H43G      1  20   1   5     0     -65.122     0.006   0.000   0.000   0.350

   TOTAL TORSION STRAIN ENERGY =     5.7595


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.304    17.155    56.735   -39.580   -27.056     0.596

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      S9 #1       3.542    0.604    1.549   -0.945    0.000  4.393  0.117 
 C3 #5      N7 #3       3.698   -0.049    0.178   -0.227    0.000  3.984  0.070 
 C4 #6      S9 #1       3.450    0.942    2.062   -1.121    0.000  4.393  0.117 
 C4 #6      N7 #3       4.013   -0.069    0.064   -0.133    0.000  3.984  0.070 
 C5 #7      S9 #1       4.550   -0.111    0.074   -0.186    0.000  4.393  0.117 
 C5 #7      N7 #3       3.187    0.416    1.010   -0.594    0.000  3.984  0.070 
 C6 #8      S9 #1       5.064   -0.074    0.018   -0.092    0.000  4.393  0.117 
 C6 #8      P1 #2       3.775   -0.130    0.164   -0.294    0.000  3.842  0.131 
 C6 #8      C4 #6       3.481    0.010    0.313   -0.303    0.000  3.938  0.068 
 C6 #8      C5 #7       3.083    0.573    1.237   -0.663    0.000  3.938  0.068 
 C8 #9      S9 #1       3.606    0.427    1.269   -0.842  -12.456  4.393  0.117 
 C8 #9      C2 #4       3.507   -0.002    0.286   -0.288   -0.586  3.938  0.068 
 C8 #9      C4 #6       4.190   -0.060    0.030   -0.090    0.000  3.938  0.068 
 C8 #9      C5 #7       3.531   -0.012    0.263   -0.276    0.000  3.938  0.068 
 H31 #10    S9 #1       3.326    0.246    0.576   -0.331    0.000  4.182  0.037 
 H31 #10    P1 #2       2.772    0.331    0.832   -0.500    0.000  3.449  0.061 
 H31 #10    C4 #6       2.622    0.629    1.064   -0.435    0.000  3.599  0.028 
 H31 #10    C5 #7       3.538   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H41 #11    S9 #1       3.040    0.861    1.449   -0.588    0.000  4.182  0.037 
 H41 #11    P1 #2       3.061    0.003    0.267   -0.264    0.000  3.449  0.061 
 H41 #11    C3 #5       2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H41 #11    C5 #7       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H41 #11    C6 #8       3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H41 #11    H31 #10     2.327    0.181    0.391   -0.210    0.000  2.970  0.022 
 H42 #12    S9 #1       4.506   -0.032    0.014   -0.046    0.000  4.182  0.037 
 H42 #12    P1 #2       3.833   -0.045    0.015   -0.061    0.000  3.449  0.061 
 H42 #12    C3 #5       2.965    0.095    0.293   -0.198    0.000  3.599  0.028 
 H42 #12    C5 #7       2.690    0.458    0.827   -0.370    0.000  3.599  0.028 
 H42 #12    C6 #8       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H42 #12    H31 #10     3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H43 #13    S9 #1       3.579    0.047    0.253   -0.206    0.000  4.182  0.037 
 H43 #13    P1 #2       3.171   -0.036    0.174   -0.210    0.000  3.449  0.061 
 H43 #13    N7 #3       3.963   -0.023    0.010   -0.033    0.000  3.667  0.028 
 H43 #13    C3 #5       3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H43 #13    C5 #7       2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H43 #13    C8 #9       3.749   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H51 #14    P1 #2       3.020    0.025    0.313   -0.288    0.000  3.449  0.061 
 H51 #14    N7 #3       2.948    0.152    0.381   -0.229    0.000  3.667  0.028 
 H51 #14    C3 #5       2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H51 #14    C4 #6       3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H51 #14    C6 #8       3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H51 #14    C8 #9       3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H52 #15    P1 #2       3.268   -0.053    0.120   -0.172    0.000  3.449  0.061 
 H52 #15    N7 #3       3.225    0.008    0.136   -0.128    0.000  3.667  0.028 
 H52 #15    C3 #5       3.593   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H52 #15    C4 #6       2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 H52 #15    C8 #9       3.090    0.031    0.183   -0.152    0.000  3.599  0.028 
 H52 #15    H42 #12     2.956   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H52 #15    H43 #13     2.529    0.032    0.154   -0.123    0.000  2.970  0.022 
 H53 #16    P1 #2       3.826   -0.046    0.016   -0.061    0.000  3.449  0.061 
 H53 #16    C3 #5       2.963    0.097    0.296   -0.199    0.000  3.599  0.028 
 H53 #16    C4 #6       2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H53 #16    C6 #8       2.875    0.171    0.411   -0.241    0.000  3.599  0.028 
 H53 #16    H42 #12     2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 H61 #17    C2 #4       2.930    0.122    0.335   -0.214    0.000  3.599  0.028 
 H61 #17    C5 #7       2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 H61 #17    H31 #10     3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H61 #17    H51 #14     2.694   -0.009    0.073   -0.081    0.000  2.970  0.022 
 H61 #17    H53 #16     2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H62 #18    C2 #4       3.586   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H62 #18    H31 #10     2.425    0.088    0.249   -0.161    0.000  2.970  0.022 
 H81 #19    P1 #2       3.611   -0.056    0.033   -0.090    0.000  3.449  0.061 
 H82 #20    S9 #1       3.815   -0.018    0.118   -0.136    0.000  4.182  0.037 
 H82 #20    P1 #2       2.830    0.224    0.662   -0.438    0.000  3.449  0.061 
 H82 #20    C2 #4       3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H82 #20    C4 #6       3.498   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H82 #20    C5 #7       2.922    0.128    0.345   -0.217    0.000  3.599  0.028 
 H82 #20    H43 #13     2.916   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H82 #20    H52 #15     2.254    0.286    0.544   -0.257    0.000  2.970  0.022 
 H83 #21    S9 #1       3.328    0.243    0.572   -0.329    0.000  4.182  0.037 
 H83 #21    P1 #2       3.036    0.016    0.294   -0.278    0.000  3.449  0.061 
 C2G #22    C4 #6       3.702   -0.055    0.148   -0.203    0.000  3.938  0.068 
 C2G #22    C5 #7       3.284    0.176    0.618   -0.442    0.000  3.938  0.068 
 C2G #22    C8 #9       4.242   -0.057    0.026   -0.083   -0.486  3.938  0.068 
 C2G #22    H41 #11     3.815   -0.025    0.013   -0.038    0.000  3.599  0.028 
 C2G #22    H51 #14     3.109    0.024    0.170   -0.145    0.000  3.599  0.028 
 C2G #22    H61 #17     2.930    0.122    0.335   -0.214    0.000  3.599  0.028 
 C2G #22    H62 #18     2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 C8G #23    S9 #1       3.606    0.427    1.269   -0.842  -12.456  4.393  0.117 
 C8G #23    C2 #4       4.242   -0.057    0.026   -0.083   -0.486  3.938  0.068 
 C8G #23    H81 #19     2.627    0.615    1.045   -0.430    0.000  3.599  0.028 
 C8G #23    H82 #20     3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 C8G #23    H83 #21     2.653    0.546    0.950   -0.404    0.000  3.599  0.028 
 C8G #23    C2G #22     3.507   -0.002    0.286   -0.288   -0.586  3.938  0.068 
 H62G #24   C2 #4       2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 H62G #24   C4 #6       3.296   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H62G #24   C5 #7       3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H62G #24   H31 #10     2.425    0.088    0.249   -0.161    0.000  2.970  0.022 
 H62G #24   H42 #12     2.875   -0.021    0.033   -0.053    0.000  2.970  0.022 
 H62G #24   H53 #16     2.796   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H62G #24   C2G #22     3.586   -0.028    0.029   -0.057    0.000  3.599  0.028 
 C4G #25    S9 #1       3.450    0.942    2.062   -1.121    0.000  4.393  0.117 
 C4G #25    N7 #3       4.013   -0.069    0.064   -0.133    0.000  3.984  0.070 
 C4G #25    C2 #4       3.702   -0.055    0.148   -0.203    0.000  3.938  0.068 
 C4G #25    C6 #8       3.481    0.010    0.313   -0.303    0.000  3.938  0.068 
 C4G #25    H31 #10     2.622    0.629    1.065   -0.435    0.000  3.599  0.028 
 C4G #25    H62 #18     3.296   -0.015    0.085   -0.100    0.000  3.599  0.028 
 C4G #25    C8G #23     4.190   -0.060    0.030   -0.090    0.000  3.938  0.068 
 C5G #26    S9 #1       4.550   -0.111    0.074   -0.186    0.000  4.393  0.117 
 C5G #26    N7 #3       3.187    0.416    1.010   -0.594    0.000  3.984  0.070 
 C5G #26    C2 #4       3.284    0.176    0.618   -0.442    0.000  3.938  0.068 
 C5G #26    C5 #7       3.518   -0.007    0.276   -0.283    0.000  3.938  0.068 
 C5G #26    C6 #8       3.083    0.573    1.237   -0.663    0.000  3.938  0.068 
 C5G #26    H31 #10     3.538   -0.028    0.035   -0.063    0.000  3.599  0.028 
 C5G #26    H51 #14     2.874    0.172    0.414   -0.242    0.000  3.599  0.028 
 C5G #26    H61 #17     2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 C5G #26    H62 #18     3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 C5G #26    C8G #23     3.531   -0.012    0.263   -0.276    0.000  3.938  0.068 
 H81G #27   P1 #2       3.611   -0.056    0.033   -0.090    0.000  3.449  0.061 
 H81G #27   C8 #9       2.627    0.615    1.045   -0.430    0.000  3.599  0.028 
 H81G #27   H81 #19     2.403    0.105    0.275   -0.171    0.000  2.970  0.022 
 H81G #27   H83 #21     3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H82G #28   S9 #1       3.815   -0.018    0.118   -0.136    0.000  4.182  0.037 
 H82G #28   P1 #2       2.830    0.224    0.662   -0.438    0.000  3.449  0.061 
 H82G #28   C8 #9       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H82G #28   C2G #22     3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H82G #28   C4G #25     3.498   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H82G #28   C5G #26     2.922    0.128    0.345   -0.217    0.000  3.599  0.028 
 H83G #29   S9 #1       3.328    0.243    0.572   -0.329    0.000  4.182  0.037 
 H83G #29   P1 #2       3.036    0.016    0.293   -0.278    0.000  3.449  0.061 
 H83G #29   C8 #9       2.653    0.546    0.950   -0.404    0.000  3.599  0.028 
 H83G #29   H81 #19     3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H83G #29   H83 #21     2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H41G #30   S9 #1       3.040    0.861    1.449   -0.588    0.000  4.182  0.037 
 H41G #30   P1 #2       3.061    0.003    0.267   -0.264    0.000  3.449  0.061 
 H41G #30   C2 #4       3.815   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H41G #30   C3 #5       2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H41G #30   C6 #8       3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H41G #30   H31 #10     2.327    0.181    0.391   -0.210    0.000  2.970  0.022 
 H41G #30   C5G #26     3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H42G #31   S9 #1       4.506   -0.032    0.014   -0.046    0.000  4.182  0.037 
 H42G #31   P1 #2       3.833   -0.045    0.015   -0.061    0.000  3.449  0.061 
 H42G #31   C3 #5       2.965    0.095    0.293   -0.198    0.000  3.599  0.028 
 H42G #31   C6 #8       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H42G #31   H31 #10     3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H42G #31   H62 #18     2.875   -0.021    0.033   -0.053    0.000  2.970  0.022 
 H42G #31   C5G #26     2.690    0.458    0.827   -0.370    0.000  3.599  0.028 
 H43G #32   S9 #1       3.579    0.047    0.253   -0.206    0.000  4.182  0.037 
 H43G #32   P1 #2       3.171   -0.036    0.174   -0.210    0.000  3.449  0.061 
 H43G #32   N7 #3       3.963   -0.023    0.010   -0.033    0.000  3.667  0.028 
 H43G #32   C3 #5       3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H43G #32   C8G #23     3.749   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H43G #32   C5G #26     2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H43G #32   H82G #28    2.916   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H51G #33   P1 #2       3.020    0.025    0.313   -0.288    0.000  3.449  0.061 
 H51G #33   N7 #3       2.948    0.152    0.381   -0.229    0.000  3.667  0.028 
 H51G #33   C2 #4       3.109    0.024    0.170   -0.145    0.000  3.599  0.028 
 H51G #33   C3 #5       2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H51G #33   C5 #7       2.874    0.172    0.414   -0.242    0.000  3.599  0.028 
 H51G #33   C6 #8       3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H51G #33   H51 #14     2.011    1.080    1.614   -0.534    0.000  2.970  0.022 
 H51G #33   H61 #17     2.694   -0.009    0.073   -0.081    0.000  2.970  0.022 
 H51G #33   C8G #23     3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H51G #33   C4G #25     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H52G #34   P1 #2       3.268   -0.053    0.120   -0.172    0.000  3.449  0.061 
 H52G #34   N7 #3       3.225    0.008    0.136   -0.128    0.000  3.667  0.028 
 H52G #34   C3 #5       3.592   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H52G #34   C8G #23     3.089    0.031    0.183   -0.152    0.000  3.599  0.028 
 H52G #34   C4G #25     2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 H52G #34   H82G #28    2.254    0.286    0.544   -0.257    0.000  2.970  0.022 
 H52G #34   H42G #31    2.956   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H52G #34   H43G #32    2.529    0.032    0.154   -0.123    0.000  2.970  0.022 
 H53G #35   P1 #2       3.826   -0.046    0.016   -0.061    0.000  3.449  0.061 
 H53G #35   C3 #5       2.963    0.097    0.296   -0.199    0.000  3.599  0.028 
 H53G #35   C6 #8       2.876    0.171    0.411   -0.241    0.000  3.599  0.028 
 H53G #35   H61 #17     2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H53G #35   H62 #18     2.796   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H53G #35   C4G #25     2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H53G #35   H42G #31    2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DADDAN

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O10 #1        6    O11 #2        7    O14 #3        7    O15 #4        6
 N4 #5         8    C1 #6         2    C2 #7         2    C3 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C11 #14       3    C12 #15       1    C13 #16       1
 C14 #17       3    H2 #18        5    H7 #19        5    H8 #20        5
 H31 #21       5    H32 #22       5    H51 #23       5    H52 #24       5
 H61 #25       5    H62 #26       5    H91 #27       5    H92 #28       5
 H121 #29      5    H122 #30      5    H131 #31      5    H132 #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O10 #1      OC=O   O11 #2      O=CO   O14 #3      O=CO   O15 #4      OC=O
 N4 #5       NR     C1 #6       C=C    C2 #7       C=C    C3 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C11 #14     COO    C12 #15     CR     C13 #16     CR  
 C14 #17     COO    H2 #18      HC     H7 #19      HC     H8 #20      HC  
 H31 #21     HC     H32 #22     HC     H51 #23     HC     H52 #24     HC  
 H61 #25     HC     H62 #26     HC     H91 #27     HC     H92 #28     HC  
 H121 #29    HC     H122 #30    HC     H131 #31    HC     H132 #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O10 #1    -0.430    O11 #2    -0.570    O14 #3    -0.570    O15 #4    -0.430
 N4 #5     -0.810    C1 #6     -0.276    C2 #7     -0.288    C3 #8      0.408
 C5 #9      0.270    C6 #10     0.000    C7 #11     0.280    C8 #12     0.408
 C9 #13     0.418    C11 #14    0.659    C12 #15    0.061    C13 #16    0.061
 C14 #17    0.659    H2 #18     0.150    H7 #19     0.000    H8 #20     0.000
 H31 #21    0.000    H32 #22    0.000    H51 #23    0.000    H52 #24    0.000
 H61 #25    0.000    H62 #26    0.000    H91 #27    0.000    H92 #28    0.000
 H121 #29   0.000    H122 #30   0.000    H131 #31   0.000    H132 #32   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O10 #1     0.000    O11 #2     0.000    O14 #3     0.000    O15 #4     0.000
 N4 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C11 #14    0.000    C12 #15    0.000    C13 #16    0.000
 C14 #17    0.000    H2 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H31 #21    0.000    H32 #22    0.000    H51 #23    0.000    H52 #24    0.000
 H61 #25    0.000    H62 #26    0.000    H91 #27    0.000    H92 #28    0.000
 H121 #29   0.000    H122 #30   0.000    H131 #31   0.000    H132 #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -14.11976
 
 Bond Stretching          2.21981
 Angle Bending           15.67251
 Out-of-Plane Bending     0.25603
 Stretch-Bend            -0.35561
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -1.43152
     Total Torsion       -1.43152
 Nonbonded
     vdW Repulsion       54.44776
     vdW Attraction     -35.47554
     Net vdW             18.97222
 Electrostatic          -49.45321
 
     RMS gradient =  1.93E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O10 #1     C9 #13         6    1     0      1.431    1.418    0.013     0.056     5.047
 O10 #1     C11 #14        6    3     0      1.361    1.355    0.006     0.016     5.801
 O11 #2     C11 #14        7    3     0      1.222    1.222    0.000     0.000    12.950
 O14 #3     C14 #17        7    3     0      1.222    1.222    0.000     0.000    12.950
 O15 #4     C7 #11         6    1     0      1.441    1.418    0.023     0.180     5.047
 O15 #4     C14 #17        6    3     0      1.357    1.355    0.002     0.002     5.801
 N4 #5      C3 #8          8    1     0      1.475    1.451    0.024     0.199     5.084
 N4 #5      C5 #9          8    1     0      1.469    1.451    0.018     0.110     5.084
 N4 #5      C8 #12         8    1     0      1.499    1.451    0.048     0.765     5.084
 C1 #6      C2 #7          2    2     0      1.338    1.333    0.005     0.016     9.505
 C1 #6      C8 #12         2    1     0      1.498    1.482    0.016     0.078     4.539
 C1 #6      C9 #13         2    1     0      1.493    1.482    0.011     0.040     4.539
 C2 #7      C3 #8          2    1     0      1.489    1.482    0.007     0.016     4.539
 C2 #7      H2 #18         2    5     0      1.081    1.083   -0.002     0.002     5.170
 C3 #8      H31 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #8      H32 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      C6 #10         1    1     0      1.520    1.508    0.012     0.042     4.258
 C5 #9      H51 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H52 #24        1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #10     C7 #11         1    1     0      1.519    1.508    0.011     0.038     4.258
 C6 #10     H61 #25        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #10     H62 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #11     C8 #12         1    1     0      1.546    1.508    0.038     0.411     4.258
 C7 #11     H7 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H8 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C9 #13     H91 #27        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #13     H92 #28        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #14    C12 #15        3    1     0      1.510    1.492    0.018     0.091     4.190
 C12 #15    C13 #16        1    1     0      1.521    1.508    0.013     0.050     4.258
 C12 #15    H121 #29       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #15    H122 #30       1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #16    C14 #17        1    3     0      1.507    1.492    0.015     0.063     4.190
 C13 #16    H131 #31       1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #16    H132 #32       1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.2198


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C9   O10 #1     C11    1    6    3    0     116.066    108.055      8.011      1.226      0.923
 C7   O15 #4     C14    1    6    3    0     116.302    108.055      8.247      1.297      0.923
 C3   N4 #5      C5     1    8    1    0     112.579    107.018      5.561      0.710      1.090
 C3   N4 #5      C8     1    8    1    0     107.230    107.018      0.212      0.001      1.090
 C5   N4 #5      C8     1    8    1    0     107.019    107.018      0.001      0.000      1.090
 C2   C1 #6      C8     2    2    1    0     109.930    122.141    -12.211      2.384      0.672
 C2   C1 #6      C9     2    2    1    0     126.651    122.141      4.510      0.290      0.672
 C8   C1 #6      C9     1    2    1    0     123.315    118.043      5.272      0.441      0.752
 C1   C2 #7      C3     2    2    1    0     111.498    122.141    -10.643      1.793      0.672
 C1   C2 #7      H2     2    2    5    0     125.282    121.004      4.278      0.208      0.535
 C3   C2 #7      H2     1    2    5    0     123.203    120.108      3.095      0.092      0.446
 N4   C3 #8      C2     8    1    2    0     105.767    111.553     -5.786      0.675      0.884
 N4   C3 #8      H31    8    1    5    0     113.636    110.297      3.339      0.156      0.653
 N4   C3 #8      H32    8    1    5    0     109.191    110.297     -1.106      0.018      0.653
 C2   C3 #8      H31    2    1    5    0     110.436    110.292      0.144      0.000      0.632
 C2   C3 #8      H32    2    1    5    0     109.851    110.292     -0.441      0.003      0.632
 H31  C3 #8      H32    5    1    5    0     107.928    108.836     -0.908      0.009      0.516
 N4   C5 #9      C6     8    1    1    0     104.095    108.290     -4.195      0.309      0.777
 N4   C5 #9      H51    8    1    5    0     111.139    110.297      0.842      0.010      0.653
 N4   C5 #9      H52    8    1    5    0     112.537    110.297      2.240      0.071      0.653
 C6   C5 #9      H51    1    1    5    0     111.717    110.549      1.168      0.019      0.636
 C6   C5 #9      H52    1    1    5    0     109.090    110.549     -1.459      0.030      0.636
 H51  C5 #9      H52    5    1    5    0     108.256    108.836     -0.580      0.004      0.516
 C5   C6 #10     C7     1    1    1    0     102.025    109.608     -7.583      1.130      0.851
 C5   C6 #10     H61    1    1    5    0     110.409    110.549     -0.140      0.000      0.636
 C5   C6 #10     H62    1    1    5    0     111.452    110.549      0.903      0.011      0.636
 C7   C6 #10     H61    1    1    5    0     110.618    110.549      0.069      0.000      0.636
 C7   C6 #10     H62    1    1    5    0     113.049    110.549      2.500      0.086      0.636
 H61  C6 #10     H62    5    1    5    0     109.143    108.836      0.307      0.001      0.516
 O15  C7 #11     C6     6    1    1    0     108.437    108.133      0.304      0.002      0.992
 O15  C7 #11     C8     6    1    1    0     110.768    108.133      2.635      0.148      0.992
 O15  C7 #11     H7     6    1    5    0     111.873    108.577      3.296      0.182      0.781
 C6   C7 #11     C8     1    1    1    0     102.888    109.608     -6.720      0.882      0.851
 C6   C7 #11     H7     1    1    5    0     111.965    110.549      1.416      0.028      0.636
 C8   C7 #11     H7     1    1    5    0     110.550    110.549      0.001      0.000      0.636
 N4   C8 #12     C1     8    1    2    0     105.570    111.553     -5.983      0.723      0.884
 N4   C8 #12     C7     8    1    1    0     106.055    108.290     -2.235      0.086      0.777
 N4   C8 #12     H8     8    1    5    0     106.475    110.297     -3.822      0.215      0.653
 C1   C8 #12     C7     2    1    1    0     119.248    109.445      9.803      1.444      0.736
 C1   C8 #12     H8     2    1    5    0     109.641    110.292     -0.651      0.006      0.632
 C7   C8 #12     H8     1    1    5    0     109.045    110.549     -1.504      0.032      0.636
 O10  C9 #13     C1     6    1    2    0     110.633    108.699      1.934      0.087      1.074
 O10  C9 #13     H91    6    1    5    0     111.249    108.577      2.672      0.120      0.781
 O10  C9 #13     H92    6    1    5    0     107.070    108.577     -1.507      0.039      0.781
 C1   C9 #13     H91    2    1    5    0     112.171    110.292      1.879      0.048      0.632
 C1   C9 #13     H92    2    1    5    0     109.145    110.292     -1.147      0.018      0.632
 H91  C9 #13     H92    5    1    5    0     106.332    108.836     -2.504      0.072      0.516
 O10  C11 #14    O11    6    3    7    0     126.134    124.425      1.709      0.073      1.155
 O10  C11 #14    C12    6    3    1    0     109.846    109.716      0.130      0.000      1.043
 O11  C11 #14    C12    7    3    1    0     123.960    124.410     -0.450      0.004      0.938
 C11  C12 #15    C13    3    1    1    0     110.640    107.517      3.123      0.162      0.777
 C11  C12 #15    H121   3    1    5    0     107.829    108.385     -0.556      0.004      0.650
 C11  C12 #15    H122   3    1    5    0     109.189    108.385      0.804      0.009      0.650
 C13  C12 #15    H121   1    1    5    0     110.344    110.549     -0.205      0.001      0.636
 C13  C12 #15    H122   1    1    5    0     112.004    110.549      1.455      0.029      0.636
 H121 C12 #15    H122   5    1    5    0     106.672    108.836     -2.164      0.054      0.516
 C12  C13 #16    C14    1    1    3    0     109.692    107.517      2.175      0.079      0.777
 C12  C13 #16    H131   1    1    5    0     111.940    110.549      1.391      0.027      0.636
 C12  C13 #16    H132   1    1    5    0     110.693    110.549      0.144      0.000      0.636
 C14  C13 #16    H131   3    1    5    0     109.548    108.385      1.163      0.019      0.650
 C14  C13 #16    H132   3    1    5    0     107.975    108.385     -0.410      0.002      0.650
 H131 C13 #16    H132   5    1    5    0     106.879    108.836     -1.957      0.044      0.516
 O14  C14 #17    O15    7    3    6    0     125.935    124.425      1.510      0.057      1.155
 O14  C14 #17    C13    7    3    1    0     124.299    124.410     -0.111      0.000      0.938
 O15  C14 #17    C13    6    3    1    0     109.572    109.716     -0.144      0.000      1.043

     TOTAL ANGLE STRAIN ENERGY =    15.6725


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C9   O10 #1     C11    1    6    3    0     116.066      8.011      0.013     -0.039     -0.153
 C11  O10 #1     C9     3    6    1    0     116.066      8.011      0.006      0.032      0.252
 C7   O15 #4     C14    1    6    3    0     116.302      8.247      0.023     -0.072     -0.153
 C14  O15 #4     C7     3    6    1    0     116.302      8.247      0.002      0.013      0.252
 C3   N4 #5      C5     1    8    1    0     112.579      5.561      0.024      0.104      0.312
 C5   N4 #5      C3     1    8    1    0     112.579      5.561      0.018      0.077      0.312
 C3   N4 #5      C8     1    8    1    0     107.230      0.212      0.024      0.004      0.312
 C8   N4 #5      C3     1    8    1    0     107.230      0.212      0.048      0.008      0.312
 C5   N4 #5      C8     1    8    1    0     107.019      0.001      0.018      0.000      0.312
 C8   N4 #5      C5     1    8    1    0     107.019      0.001      0.048      0.000      0.312
 C2   C1 #6      C8     2    2    1    0     109.930    -12.211      0.005     -0.031      0.207
 C8   C1 #6      C2     1    2    2    0     109.930    -12.211      0.016     -0.098      0.203
 C2   C1 #6      C9     2    2    1    0     126.651      4.510      0.005      0.011      0.207
 C9   C1 #6      C2     1    2    2    0     126.651      4.510      0.011      0.026      0.203
 C8   C1 #6      C9     1    2    1    0     123.315      5.272      0.016      0.052      0.250
 C9   C1 #6      C8     1    2    1    0     123.315      5.272      0.011      0.037      0.250
 C1   C2 #7      C3     2    2    1    0     111.498    -10.643      0.005     -0.027      0.207
 C3   C2 #7      C1     1    2    2    0     111.498    -10.643      0.007     -0.038      0.203
 C1   C2 #7      H2     2    2    5    0     125.282      4.278      0.005      0.011      0.207
 H2   C2 #7      C1     5    2    2    0     125.282      4.278     -0.002     -0.003      0.157
 C3   C2 #7      H2     1    2    5    0     123.203      3.095      0.007      0.012      0.215
 H2   C2 #7      C3     5    2    1    0     123.203      3.095     -0.002     -0.002      0.128
 N4   C3 #8      C2     8    1    2    0     105.767     -5.786      0.024     -0.126      0.363
 C2   C3 #8      N4     2    1    8    0     105.767     -5.786      0.007     -0.022      0.214
 N4   C3 #8      H31    8    1    5    0     113.636      3.339      0.024      0.072      0.358
 H31  C3 #8      N4     5    1    8    0     113.636      3.339      0.003      0.001      0.027
 N4   C3 #8      H32    8    1    5    0     109.191     -1.106      0.024     -0.024      0.358
 H32  C3 #8      N4     5    1    8    0     109.191     -1.106      0.002      0.000      0.027
 C2   C3 #8      H31    2    1    5    0     110.436      0.144      0.007      0.001      0.234
 H31  C3 #8      C2     5    1    2    0     110.436      0.144      0.003      0.000      0.088
 C2   C3 #8      H32    2    1    5    0     109.851     -0.441      0.007     -0.002      0.234
 H32  C3 #8      C2     5    1    2    0     109.851     -0.441      0.002      0.000      0.088
 H31  C3 #8      H32    5    1    5    0     107.928     -0.908      0.003     -0.001      0.115
 H32  C3 #8      H31    5    1    5    0     107.928     -0.908      0.002     -0.001      0.115
 N4   C5 #9      C6     8    1    1    0     104.095     -4.195      0.018     -0.052      0.282
 C6   C5 #9      N4     1    1    8    0     104.095     -4.195      0.012     -0.017      0.136
 N4   C5 #9      H51    8    1    5    0     111.139      0.842      0.018      0.013      0.358
 H51  C5 #9      N4     5    1    8    0     111.139      0.842      0.001      0.000      0.027
 N4   C5 #9      H52    8    1    5    0     112.537      2.240      0.018      0.035      0.358
 H52  C5 #9      N4     5    1    8    0     112.537      2.240      0.005      0.001      0.027
 C6   C5 #9      H51    1    1    5    0     111.717      1.168      0.012      0.008      0.227
 H51  C5 #9      C6     5    1    1    0     111.717      1.168      0.001      0.000      0.070
 C6   C5 #9      H52    1    1    5    0     109.090     -1.459      0.012     -0.010      0.227
 H52  C5 #9      C6     5    1    1    0     109.090     -1.459      0.005     -0.001      0.070
 H51  C5 #9      H52    5    1    5    0     108.256     -0.580      0.001      0.000      0.115
 H52  C5 #9      H51    5    1    5    0     108.256     -0.580      0.005     -0.001      0.115
 C5   C6 #10     C7     1    1    1    0     102.025     -7.583      0.012     -0.046      0.206
 C7   C6 #10     C5     1    1    1    0     102.025     -7.583      0.011     -0.044      0.206
 C5   C6 #10     H61    1    1    5    0     110.409     -0.140      0.012     -0.001      0.227
 H61  C6 #10     C5     5    1    1    0     110.409     -0.140      0.003      0.000      0.070
 C5   C6 #10     H62    1    1    5    0     111.452      0.903      0.012      0.006      0.227
 H62  C6 #10     C5     5    1    1    0     111.452      0.903      0.001      0.000      0.070
 C7   C6 #10     H61    1    1    5    0     110.618      0.069      0.011      0.000      0.227
 H61  C6 #10     C7     5    1    1    0     110.618      0.069      0.003      0.000      0.070
 C7   C6 #10     H62    1    1    5    0     113.049      2.500      0.011      0.016      0.227
 H62  C6 #10     C7     5    1    1    0     113.049      2.500      0.001      0.001      0.070
 H61  C6 #10     H62    5    1    5    0     109.143      0.307      0.003      0.000      0.115
 H62  C6 #10     H61    5    1    5    0     109.143      0.307      0.001      0.000      0.115
 O15  C7 #11     C6     6    1    1    0     108.437      0.304      0.023      0.007      0.417
 C6   C7 #11     O15    1    1    6    0     108.437      0.304      0.011      0.001      0.173
 O15  C7 #11     C8     6    1    1    0     110.768      2.635      0.023      0.063      0.417
 C8   C7 #11     O15    1    1    6    0     110.768      2.635      0.038      0.044      0.173
 O15  C7 #11     H7     6    1    5    0     111.873      3.296      0.023      0.082      0.436
 H7   C7 #11     O15    5    1    6    0     111.873      3.296      0.003      0.000      0.013
 C6   C7 #11     C8     1    1    1    0     102.888     -6.720      0.011     -0.039      0.206
 C8   C7 #11     C6     1    1    1    0     102.888     -6.720      0.038     -0.132      0.206
 C6   C7 #11     H7     1    1    5    0     111.965      1.416      0.011      0.009      0.227
 H7   C7 #11     C6     5    1    1    0     111.965      1.416      0.003      0.001      0.070
 C8   C7 #11     H7     1    1    5    0     110.550      0.001      0.038      0.000      0.227
 H7   C7 #11     C8     5    1    1    0     110.550      0.001      0.003      0.000      0.070
 N4   C8 #12     C1     8    1    2    0     105.570     -5.983      0.048     -0.262      0.363
 C1   C8 #12     N4     2    1    8    0     105.570     -5.983      0.016     -0.050      0.214
 N4   C8 #12     C7     8    1    1    0     106.055     -2.235      0.048     -0.076      0.282
 C7   C8 #12     N4     1    1    8    0     106.055     -2.235      0.038     -0.029      0.136
 N4   C8 #12     H8     8    1    5    0     106.475     -3.822      0.048     -0.165      0.358
 H8   C8 #12     N4     5    1    8    0     106.475     -3.822      0.005     -0.001      0.027
 C1   C8 #12     C7     2    1    1    0     119.248      9.803      0.016      0.076      0.197
 C7   C8 #12     C1     1    1    2    0     119.248      9.803      0.038      0.127      0.136
 C1   C8 #12     H8     2    1    5    0     109.641     -0.651      0.016     -0.006      0.234
 H8   C8 #12     C1     5    1    2    0     109.641     -0.651      0.005     -0.001      0.088
 C7   C8 #12     H8     1    1    5    0     109.045     -1.504      0.038     -0.033      0.227
 H8   C8 #12     C7     5    1    1    0     109.045     -1.504      0.005     -0.001      0.070
 O10  C9 #13     C1     6    1    2    0     110.633      1.934      0.013      0.024      0.387
 C1   C9 #13     O10    2    1    6    0     110.633      1.934      0.011      0.010      0.183
 O10  C9 #13     H91    6    1    5    0     111.249      2.672      0.013      0.037      0.436
 H91  C9 #13     O10    5    1    6    0     111.249      2.672      0.004      0.000      0.013
 O10  C9 #13     H92    6    1    5    0     107.070     -1.507      0.013     -0.021      0.436
 H92  C9 #13     O10    5    1    6    0     107.070     -1.507      0.003      0.000      0.013
 C1   C9 #13     H91    2    1    5    0     112.171      1.879      0.011      0.012      0.234
 H91  C9 #13     C1     5    1    2    0     112.171      1.879      0.004      0.002      0.088
 C1   C9 #13     H92    2    1    5    0     109.145     -1.147      0.011     -0.008      0.234
 H92  C9 #13     C1     5    1    2    0     109.145     -1.147      0.003     -0.001      0.088
 H91  C9 #13     H92    5    1    5    0     106.332     -2.504      0.004     -0.003      0.115
 H92  C9 #13     H91    5    1    5    0     106.332     -2.504      0.003     -0.002      0.115
 O10  C11 #14    O11    6    3    7    0     126.134      1.709      0.006      0.013      0.494
 O11  C11 #14    O10    7    3    6    0     126.134      1.709      0.000      0.001      0.578
 O10  C11 #14    C12    6    3    1    0     109.846      0.130      0.006      0.002      0.732
 C12  C11 #14    O10    1    3    6    0     109.846      0.130      0.018      0.002      0.338
 O11  C11 #14    C12    7    3    1    0     123.960     -0.450      0.000      0.000      0.856
 C12  C11 #14    O11    1    3    7    0     123.960     -0.450      0.018     -0.003      0.154
 C11  C12 #15    C13    3    1    1    0     110.640      3.123      0.018      0.013      0.092
 C13  C12 #15    C11    1    1    3    0     110.640      3.123      0.013      0.022      0.211
 C11  C12 #15    H121   3    1    5    0     107.829     -0.556      0.018     -0.004      0.157
 H121 C12 #15    C11    5    1    3    0     107.829     -0.556      0.003      0.000      0.115
 C11  C12 #15    H122   3    1    5    0     109.189      0.804      0.018      0.006      0.157
 H122 C12 #15    C11    5    1    3    0     109.189      0.804      0.003      0.001      0.115
 C13  C12 #15    H121   1    1    5    0     110.344     -0.205      0.013     -0.002      0.227
 H121 C12 #15    C13    5    1    1    0     110.344     -0.205      0.003      0.000      0.070
 C13  C12 #15    H122   1    1    5    0     112.004      1.455      0.013      0.011      0.227
 H122 C12 #15    C13    5    1    1    0     112.004      1.455      0.003      0.001      0.070
 H121 C12 #15    H122   5    1    5    0     106.672     -2.164      0.003     -0.002      0.115
 H122 C12 #15    H121   5    1    5    0     106.672     -2.164      0.003     -0.002      0.115
 C12  C13 #16    C14    1    1    3    0     109.692      2.175      0.013      0.015      0.211
 C14  C13 #16    C12    3    1    1    0     109.692      2.175      0.015      0.007      0.092
 C12  C13 #16    H131   1    1    5    0     111.940      1.391      0.013      0.010      0.227
 H131 C13 #16    C12    5    1    1    0     111.940      1.391      0.003      0.001      0.070
 C12  C13 #16    H132   1    1    5    0     110.693      0.144      0.013      0.001      0.227
 H132 C13 #16    C12    5    1    1    0     110.693      0.144      0.002      0.000      0.070
 C14  C13 #16    H131   3    1    5    0     109.548      1.163      0.015      0.007      0.157
 H131 C13 #16    C14    5    1    3    0     109.548      1.163      0.003      0.001      0.115
 C14  C13 #16    H132   3    1    5    0     107.975     -0.410      0.015     -0.002      0.157
 H132 C13 #16    C14    5    1    3    0     107.975     -0.410      0.002      0.000      0.115
 H131 C13 #16    H132   5    1    5    0     106.879     -1.957      0.003     -0.002      0.115
 H132 C13 #16    H131   5    1    5    0     106.879     -1.957      0.002     -0.001      0.115
 O14  C14 #17    O15    7    3    6    0     125.935      1.510      0.000      0.000      0.578
 O15  C14 #17    O14    6    3    7    0     125.935      1.510      0.002      0.005      0.494
 O14  C14 #17    C13    7    3    1    0     124.299     -0.111      0.000      0.000      0.856
 C13  C14 #17    O14    1    3    7    0     124.299     -0.111      0.015     -0.001      0.154
 O15  C14 #17    C13    6    3    1    0     109.572     -0.144      0.002     -0.001      0.732
 C13  C14 #17    O15    1    3    6    0     109.572     -0.144      0.015     -0.002      0.338

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3556


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N4   C5   C8 #12         1  8  1  1       -57.957       0.000      0.000
 C3   N4   C8   C5 #9          1  8  1  1        55.030       0.000      0.000
 C5   N4   C8   C3 #8          1  8  1  1       -54.937       0.000      0.000
 C2   C1   C8   C9 #13         2  2  1  1         2.917       0.006      0.030
 C2   C1   C9   C8 #12         2  2  1  1        -3.418       0.008      0.030
 C8   C1   C9   C2 #7          1  2  1  2         3.282       0.007      0.030
 C1   C2   C3   H2 #18         2  2  1  5        -1.188       0.000      0.013
 C1   C2   H2   C3 #8          2  2  5  1         1.355       0.001      0.013
 C3   C2   H2   C1 #6          1  2  5  2        -1.322       0.000      0.013
 O10  C11  O11  C12 #15        6  3  7  1         2.590       0.021      0.141
 O10  C11  C12  O11 #2         6  3  1  7        -2.223       0.015      0.141
 O11  C11  C12  O10 #1         7  3  1  6         2.522       0.020      0.141
 O14  C14  O15  C13 #16        7  3  6  1        -4.627       0.066      0.141
 O14  C14  C13  O15 #4         7  3  1  6         4.535       0.064      0.141
 O15  C14  C13  O14 #3         6  3  1  7        -3.975       0.049      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2560


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O10  C9 #13     C1 #6      C2        6   1   2   2     0    -122.709    -0.654   0.425   0.168  -0.875
 O10  C9 #13     C1 #6      C8        6   1   2   1     0      61.383    -0.345  -0.467   0.000   0.490
 O10  C11 #14    C12 #15    C13       6   3   1   1     0      85.444    -0.317  -0.117  -0.333   0.202
 O10  C11 #14    C12 #15    H121      6   3   1   5     0    -153.800     0.011   0.000  -0.624   0.330
 O10  C11 #14    C12 #15    H122      6   3   1   5     0     -38.267    -0.144   0.000  -0.624   0.330
 O11  C11 #14    O10 #1     C9        7   3   6   1     0       6.986    -0.118   0.682   7.184  -0.935
 O11  C11 #14    C12 #15    C13       7   3   1   1     0     -91.875     0.716   0.825   0.139   0.325
 O11  C11 #14    C12 #15    H121      7   3   1   5     0      28.881     0.453   0.659  -1.407   0.308
 O11  C11 #14    C12 #15    H122      7   3   1   5     0     144.414    -0.217   0.659  -1.407   0.308
 O14  C14 #17    O15 #4     C7        7   3   6   1     0      13.975     0.276   0.682   7.184  -0.935
 O14  C14 #17    C13 #16    C12       7   3   1   1     0     -85.740     0.708   0.825   0.139   0.325
 O14  C14 #17    C13 #16    H131      7   3   1   5     0     151.016    -0.143   0.659  -1.407   0.308
 O14  C14 #17    C13 #16    H132      7   3   1   5     0      34.969     0.252   0.659  -1.407   0.308
 O15  C7 #11     C6 #10     C5        6   1   1   1     0     -79.655     1.410  -0.688   1.757   0.477
 O15  C7 #11     C6 #10     H61       6   1   1   5     0     162.888     0.131  -0.654   1.072   0.279
 O15  C7 #11     C6 #10     H62       6   1   1   5     0      40.146    -0.063  -0.654   1.072   0.279
 O15  C7 #11     C8 #12     N4        6   1   1   8     0      95.422     0.192   0.000   0.000   0.300
 O15  C7 #11     C8 #12     C1        6   1   1   2     0     -23.347     0.201   0.000   0.000   0.300
 O15  C7 #11     C8 #12     H8        6   1   1   5     0    -150.277     0.358  -0.654   1.072   0.279
 O15  C14 #17    C13 #16    C12       6   3   1   1     0      89.446    -0.294  -0.117  -0.333   0.202
 O15  C14 #17    C13 #16    H131      6   3   1   5     0     -33.797    -0.061   0.000  -0.624   0.330
 O15  C14 #17    C13 #16    H132      6   3   1   5     0    -149.844     0.009   0.000  -0.624   0.330
 N4   C3 #8      C2 #7      C1        8   1   2   2     5       0.078    -0.650   0.000   0.000  -0.650
 N4   C3 #8      C2 #7      H2        8   1   2   5     0    -178.502     0.001   0.000   0.204   0.464
 N4   C5 #9      C6 #10     C7        8   1   1   1     5     -42.286    -0.007   0.000  -0.158   0.323
 N4   C5 #9      C6 #10     H61       8   1   1   5     0      75.321    -1.571  -0.744  -1.235   0.337
 N4   C5 #9      C6 #10     H62       8   1   1   5     0    -163.204    -0.058  -0.744  -1.235   0.337
 N4   C8 #12     C1 #6      C2        8   1   2   2     5      -0.610    -0.650   0.000   0.000  -0.650
 N4   C8 #12     C1 #6      C9        8   1   2   1     0     175.899     0.008  -0.504   0.371   0.557
 N4   C8 #12     C7 #11     C6        8   1   1   1     5     -20.284     0.221   0.000  -0.158   0.323
 N4   C8 #12     C7 #11     H7        8   1   1   5     0    -139.990    -0.345  -0.744  -1.235   0.337
 C1   C2 #7      C3 #8      H31       2   2   1   5     0    -123.275    -0.705   0.501  -0.410  -0.535
 C1   C2 #7      C3 #8      H32       2   2   1   5     0     117.794    -0.720   0.501  -0.410  -0.535
 C1   C8 #12     N4 #5      C3        2   1   8   1     5       0.639     0.297   0.000   0.000   0.297
 C1   C8 #12     N4 #5      C5        2   1   8   1     0     121.660     0.282   0.000  -0.300   0.500
 C1   C8 #12     C7 #11     C6        2   1   1   1     0    -139.052     0.602  -0.295   0.438   0.584
 C1   C8 #12     C7 #11     H7        2   1   1   5     0     101.242    -0.154   0.321  -0.411   0.144
 C1   C9 #13     O10 #1     C11       2   1   6   3     0      88.779     0.094   0.000   0.000   0.200
 C2   C1 #6      C8 #12     C7        2   2   1   1     0     118.407    -0.546  -0.494   0.274  -0.630
 C2   C1 #6      C8 #12     H8        2   2   1   5     0    -114.942    -0.718   0.501  -0.410  -0.535
 C2   C1 #6      C9 #13     H91       2   2   1   5     0       2.154    -0.033   0.501  -0.410  -0.535
 C2   C1 #6      C9 #13     H92       2   2   1   5     0     119.728    -0.718   0.501  -0.410  -0.535
 C2   C3 #8      N4 #5      C5        2   1   8   1     0    -117.896     0.264   0.000  -0.300   0.500
 C2   C3 #8      N4 #5      C8        2   1   8   1     5      -0.454     0.297   0.000   0.000   0.297
 C3   N4 #5      C5 #9      C6        1   8   1   1     0     147.345     0.349  -0.439   0.786   0.272
 C3   N4 #5      C5 #9      H51       1   8   1   5     0     -92.249     0.118   0.393  -0.385   0.562
 C3   N4 #5      C5 #9      H52       1   8   1   5     0      29.358     0.566   0.393  -0.385   0.562
 C3   N4 #5      C8 #12     C7        1   8   1   1     0    -126.804     0.679  -0.439   0.786   0.272
 C3   N4 #5      C8 #12     H8        1   8   1   5     0     117.144     0.361   0.393  -0.385   0.562
 C3   C2 #7      C1 #6      C8        1   2   2   1     5       0.338     0.000   0.000  12.000   0.000
 C3   C2 #7      C1 #6      C9        1   2   2   1     0    -176.025     0.057  -0.403  12.000   0.000
 C5   N4 #5      C3 #8      H31       1   8   1   5     0       3.410     0.949   0.393  -0.385   0.562
 C5   N4 #5      C3 #8      H32       1   8   1   5     0     123.947     0.378   0.393  -0.385   0.562
 C5   N4 #5      C8 #12     C7        1   8   1   1     5      -5.784     0.754   0.115  -0.390   0.658
 C5   N4 #5      C8 #12     H8        1   8   1   5     0    -121.836     0.376   0.393  -0.385   0.562
 C5   C6 #10     C7 #11     C8        1   1   1   1     5      37.713     0.266   0.144  -0.547   1.126
 C5   C6 #10     C7 #11     H7        1   1   1   5     0     156.434     0.014   0.639  -0.630   0.264
 C6   C5 #9      N4 #5      C8        1   1   8   1     5      29.779     0.344   0.115  -0.390   0.658
 C6   C7 #11     O15 #4     C14       1   1   6   3     0    -106.594     0.087  -0.547   0.000   0.320
 C6   C7 #11     C8 #12     H8        1   1   1   5     0      94.017    -0.170   0.639  -0.630   0.264
 C7   O15 #4     C14 #17    C13       1   6   3   1     0    -161.113     0.623  -1.244   5.482   0.365
 C7   C6 #10     C5 #9      H51       1   1   1   5     0    -162.302     0.010   0.639  -0.630   0.264
 C7   C6 #10     C5 #9      H52       1   1   1   5     0      78.050    -0.163   0.639  -0.630   0.264
 C7   C8 #12     C1 #6      C9        1   1   2   1     0     -65.084     0.546   0.419   0.296   0.282
 C8   N4 #5      C3 #8      H31       1   8   1   5     0     120.851     0.374   0.393  -0.385   0.562
 C8   N4 #5      C3 #8      H32       1   8   1   5     0    -118.612     0.367   0.393  -0.385   0.562
 C8   N4 #5      C5 #9      H51       1   8   1   5     0     150.185     0.209   0.393  -0.385   0.562
 C8   N4 #5      C5 #9      H52       1   8   1   5     0     -88.208     0.073   0.393  -0.385   0.562
 C8   C1 #6      C2 #7      H2        1   2   2   5     0     178.882     0.005   0.000  12.000   0.000
 C8   C1 #6      C9 #13     H91       1   2   1   5     0    -173.754     0.004   0.000  -0.184   0.220
 C8   C1 #6      C9 #13     H92       1   2   1   5     0     -56.180    -0.125   0.000  -0.184   0.220
 C8   C7 #11     O15 #4     C14       1   1   6   3     0     141.204     0.171  -0.547   0.000   0.320
 C8   C7 #11     C6 #10     H61       1   1   1   5     0     -79.744    -0.169   0.639  -0.630   0.264
 C8   C7 #11     C6 #10     H62       1   1   1   5     0     157.515     0.014   0.639  -0.630   0.264
 C9   O10 #1     C11 #14    C12       1   6   3   1     0    -170.261     0.171  -1.244   5.482   0.365
 C9   C1 #6      C2 #7      H2        1   2   2   5     0       2.519     0.023   0.000  12.000   0.000
 C9   C1 #6      C8 #12     H8        1   2   1   5     0      61.567    -0.142   0.000  -0.184   0.220
 C11  O10 #1     C9 #13     H91       3   6   1   5     0     -36.606     0.415   0.572   0.000  -0.304
 C11  O10 #1     C9 #13     H92       3   6   1   5     0    -152.392    -0.100   0.572   0.000  -0.304
 C11  C12 #15    C13 #16    C14       3   1   1   3     0     -68.504     0.247   0.443   0.000  -1.140
 C11  C12 #15    C13 #16    H131      3   1   1   5     0      53.319    -0.167  -0.256   0.058   0.000
 C11  C12 #15    C13 #16    H132      3   1   1   5     0     172.447     0.000  -0.256   0.058   0.000
 C14  O15 #4     C7 #11     H7        3   6   1   5     0      17.372     0.314   0.572   0.000  -0.304
 C14  C13 #16    C12 #15    H121      3   1   1   5     0     172.247     0.000  -0.256   0.058   0.000
 C14  C13 #16    C12 #15    H122      3   1   1   5     0      53.571    -0.166  -0.256   0.058   0.000
 H2   C2 #7      C3 #8      H31       5   2   1   5     0      58.146    -0.564  -0.523  -0.228   0.208
 H2   C2 #7      C3 #8      H32       5   2   1   5     0     -60.786    -0.563  -0.523  -0.228   0.208
 H7   C7 #11     C6 #10     H61       5   1   1   5     0      38.977    -0.210   0.284  -1.386   0.314
 H7   C7 #11     C6 #10     H62       5   1   1   5     0     -83.764    -1.106   0.284  -1.386   0.314
 H7   C7 #11     C8 #12     H8        5   1   1   5     0     -25.689     0.202   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H61       5   1   1   5     0     -44.695    -0.395   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H62       5   1   1   5     0      76.780    -1.082   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H61       5   1   1   5     0    -164.343    -0.046   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H62       5   1   1   5     0     -42.868    -0.336   0.284  -1.386   0.314
 H121 C12 #15    C13 #16    H131      5   1   1   5     0     -65.930    -0.948   0.284  -1.386   0.314
 H121 C12 #15    C13 #16    H132      5   1   1   5     0      53.198    -0.652   0.284  -1.386   0.314
 H122 C12 #15    C13 #16    H131      5   1   1   5     0     175.394    -0.004   0.284  -1.386   0.314
 H122 C12 #15    C13 #16    H132      5   1   1   5     0     -65.478    -0.940   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.4315


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -30.481    18.972    54.448   -35.476   -49.453     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O14 #3     O10 #1      3.615   -0.074    0.055   -0.129   22.205  3.526  0.076 
 O15 #4     O10 #1      2.770    0.702    1.475   -0.773   21.771  3.558  0.076 
 O15 #4     O11 #2      3.743   -0.068    0.035   -0.103   21.456  3.526  0.076 
 N4 #5      O15 #4      3.219    0.144    0.567   -0.423   26.532  3.827  0.069 
 C1 #6      O11 #2      3.380    0.055    0.372   -0.317   15.253  3.916  0.061 
 C1 #6      O15 #4      2.840    1.574    2.607   -1.033   10.242  3.936  0.063 
 C2 #7      O10 #1      3.509   -0.004    0.261   -0.265    8.672  3.936  0.063 
 C2 #7      O11 #2      3.733   -0.055    0.112   -0.166   14.421  3.916  0.061 
 C2 #7      O15 #4      3.584   -0.029    0.202   -0.231   11.325  3.936  0.063 
 C3 #8      O15 #4      3.835   -0.067    0.055   -0.122  -15.004  3.771  0.068 
 C5 #9      O15 #4      2.933    0.636    1.330   -0.694   -9.695  3.771  0.068 
 C5 #9      C1 #6       3.408    0.161    0.587   -0.425   -5.375  4.075  0.067 
 C5 #9      C2 #7       3.418    0.150    0.568   -0.418   -5.589  4.075  0.067 
 C6 #10     O14 #3      3.535   -0.056    0.139   -0.195    0.000  3.747  0.067 
 C6 #10     C1 #6       3.698   -0.027    0.224   -0.251    0.000  4.075  0.067 
 C6 #10     C2 #7       4.210   -0.064    0.044   -0.107    0.000  4.075  0.067 
 C6 #10     C3 #8       3.632   -0.043    0.187   -0.230    0.000  3.938  0.068 
 C7 #11     O10 #1      3.167    0.147    0.569   -0.422  -12.426  3.771  0.068 
 C7 #11     O14 #3      2.744    1.404    2.403   -0.999  -14.229  3.747  0.067 
 C7 #11     C2 #7       3.515    0.062    0.410   -0.348   -5.638  4.075  0.067 
 C7 #11     C3 #8       3.505   -0.001    0.288   -0.290    8.007  3.938  0.068 
 C8 #12     O10 #1      3.115    0.218    0.687   -0.470  -13.811  3.771  0.068 
 C8 #12     O14 #3      4.140   -0.051    0.018   -0.069  -18.438  3.747  0.067 
 C9 #13     O11 #2      2.730    1.488    2.518   -1.031  -21.352  3.747  0.067 
 C9 #13     O15 #4      3.364   -0.005    0.281   -0.286  -17.491  3.771  0.068 
 C9 #13     N4 #5       3.826   -0.065    0.117   -0.182  -21.768  3.984  0.070 
 C9 #13     C3 #8       3.790   -0.064    0.110   -0.174   11.071  3.938  0.068 
 C9 #13     C7 #11      3.377    0.079    0.448   -0.369    8.510  3.938  0.068 
 C11 #14    O14 #3      3.909   -0.063    0.042   -0.105  -31.510  3.776  0.066 
 C11 #14    O15 #4      3.014    0.461    1.064   -0.603  -30.715  3.799  0.067 
 C11 #14    C1 #6       3.147    0.747    1.485   -0.738  -14.190  4.095  0.067 
 C11 #14    C2 #7       3.897   -0.060    0.125   -0.185  -15.980  4.095  0.067 
 C11 #14    C7 #11      3.911   -0.068    0.080   -0.147   15.468  3.961  0.068 
 C11 #14    C8 #12      4.017   -0.067    0.057   -0.124   21.964  3.961  0.068 
 C12 #15    O14 #3      3.192    0.097    0.475   -0.378   -2.671  3.747  0.067 
 C12 #15    O15 #4      3.126    0.202    0.662   -0.460   -2.057  3.771  0.068 
 C12 #15    C1 #6       4.326   -0.059    0.031   -0.090   -1.279  4.075  0.067 
 C12 #15    C7 #11      4.230   -0.058    0.027   -0.085    1.325  3.938  0.068 
 C12 #15    C9 #13      3.678   -0.052    0.160   -0.212    1.704  3.938  0.068 
 C13 #16    O10 #1      3.109    0.227    0.703   -0.476   -2.068  3.771  0.068 
 C13 #16    O11 #2      3.255    0.045    0.378   -0.333   -2.620  3.747  0.067 
 C13 #16    C1 #6       4.457   -0.053    0.021   -0.074   -1.242  4.075  0.067 
 C13 #16    C7 #11      3.661   -0.049    0.169   -0.218    1.146  3.938  0.068 
 C13 #16    C9 #13      4.303   -0.054    0.021   -0.076    1.946  3.938  0.068 
 C14 #17    O10 #1      2.960    0.610    1.287   -0.677  -31.257  3.799  0.067 
 C14 #17    O11 #2      3.972   -0.060    0.034   -0.094  -31.012  3.776  0.066 
 C14 #17    N4 #5       4.528   -0.048    0.014   -0.063  -38.720  4.006  0.070 
 C14 #17    C1 #6       3.914   -0.061    0.119   -0.180  -15.258  4.095  0.067 
 C14 #17    C5 #9       4.153   -0.063    0.037   -0.099   14.057  3.961  0.068 
 C14 #17    C6 #10      3.305    0.173    0.613   -0.440    0.000  3.961  0.068 
 C14 #17    C8 #12      3.609   -0.031    0.217   -0.249   18.311  3.961  0.068 
 C14 #17    C9 #13      4.009   -0.067    0.058   -0.125   22.547  3.961  0.068 
 C14 #17    C11 #14     3.016    0.931    1.753   -0.822   35.275  3.984  0.068 
 H2 #18     O11 #2      3.565   -0.030    0.012   -0.042   -7.853  3.280  0.036 
 H2 #18     N4 #5       3.400   -0.019    0.072   -0.091   -8.772  3.667  0.028 
 H2 #18     C8 #12      3.370   -0.022    0.064   -0.086    4.458  3.599  0.028 
 H2 #18     C9 #13      2.871    0.175    0.418   -0.243    5.348  3.599  0.028 
 H7 #19     O10 #1      3.211   -0.034    0.055   -0.089    0.000  3.325  0.035 
 H7 #19     O14 #3      2.379    0.854    1.431   -0.577    0.000  3.280  0.036 
 H7 #19     N4 #5       3.300   -0.007    0.103   -0.110    0.000  3.667  0.028 
 H7 #19     C1 #6       3.221    0.040    0.182   -0.142    0.000  3.793  0.025 
 H7 #19     C5 #9       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H7 #19     C9 #13      3.598   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H7 #19     C13 #16     3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H7 #19     C14 #17     2.482    1.257    1.899   -0.642    0.000  3.633  0.027 
 H8 #20     O10 #1      3.546   -0.031    0.015   -0.046    0.000  3.325  0.035 
 H8 #20     O15 #4      3.339   -0.035    0.033   -0.069    0.000  3.325  0.035 
 H8 #20     C2 #7       3.023    0.155    0.369   -0.214    0.000  3.793  0.025 
 H8 #20     C3 #8       3.081    0.035    0.189   -0.154    0.000  3.599  0.028 
 H8 #20     C5 #9       3.108    0.025    0.171   -0.146    0.000  3.599  0.028 
 H8 #20     C6 #10      2.918    0.131    0.350   -0.219    0.000  3.599  0.028 
 H8 #20     C9 #13      2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 H8 #20     H7 #19      2.334    0.172    0.377   -0.206    0.000  2.970  0.022 
 H31 #21    C1 #6       3.096    0.101    0.285   -0.184    0.000  3.793  0.025 
 H31 #21    C5 #9       2.504    1.060    1.644   -0.584    0.000  3.599  0.028 
 H31 #21    C6 #10      3.868   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H31 #21    C8 #12      3.177    0.005    0.132   -0.127    0.000  3.599  0.028 
 H31 #21    H2 #18      2.638    0.001    0.094   -0.093    0.000  2.970  0.022 
 H32 #22    C1 #6       3.055    0.130    0.330   -0.200    0.000  3.793  0.025 
 H32 #22    C5 #9       3.198    0.000    0.122   -0.121    0.000  3.599  0.028 
 H32 #22    C8 #12      3.119    0.021    0.164   -0.142    0.000  3.599  0.028 
 H32 #22    H2 #18      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H51 #23    C3 #8       2.985    0.083    0.272   -0.190    0.000  3.599  0.028 
 H51 #23    C7 #11      3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H51 #23    C8 #12      3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H51 #23    H31 #21     2.920   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H52 #24    O15 #4      2.727    0.131    0.387   -0.256    0.000  3.325  0.035 
 H52 #24    C1 #6       3.541   -0.019    0.058   -0.077    0.000  3.793  0.025 
 H52 #24    C2 #7       3.373    0.000    0.106   -0.106    0.000  3.793  0.025 
 H52 #24    C3 #8       2.551    0.866    1.385   -0.519    0.000  3.599  0.028 
 H52 #24    C7 #11      2.732    0.371    0.706   -0.334    0.000  3.599  0.028 
 H52 #24    C8 #12      2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H52 #24    H31 #21     2.192    0.412    0.720   -0.308    0.000  2.970  0.022 
 H61 #25    O15 #4      3.343   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H61 #25    N4 #5       2.729    0.477    0.852   -0.375    0.000  3.667  0.028 
 H61 #25    C8 #12      2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H61 #25    H7 #19      2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H61 #25    H8 #20      2.918   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H61 #25    H51 #23     2.434    0.081    0.238   -0.157    0.000  2.970  0.022 
 H61 #25    H52 #24     3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H62 #26    O14 #3      3.291   -0.036    0.035   -0.071    0.000  3.280  0.036 
 H62 #26    O15 #4      2.560    0.383    0.767   -0.384    0.000  3.325  0.035 
 H62 #26    N4 #5       3.321   -0.010    0.096   -0.106    0.000  3.667  0.028 
 H62 #26    C8 #12      3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H62 #26    C14 #17     3.152    0.020    0.158   -0.139    0.000  3.633  0.027 
 H62 #26    H7 #19      2.717   -0.011    0.066   -0.077    0.000  2.970  0.022 
 H62 #26    H51 #23     2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H62 #26    H52 #24     2.400    0.107    0.280   -0.172    0.000  2.970  0.022 
 H91 #27    O11 #2      2.429    0.663    1.168   -0.505    0.000  3.280  0.036 
 H91 #27    C2 #7       2.707    0.702    1.137   -0.435    0.000  3.793  0.025 
 H91 #27    C8 #12      3.546   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H91 #27    C11 #14     2.534    1.011    1.573   -0.562    0.000  3.633  0.027 
 H91 #27    H2 #18      2.609    0.007    0.107   -0.100    0.000  2.970  0.022 
 H92 #28    C2 #7       3.218    0.041    0.184   -0.143    0.000  3.793  0.025 
 H92 #28    C7 #11      3.715   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H92 #28    C8 #12      2.890    0.156    0.390   -0.233    0.000  3.599  0.028 
 H92 #28    C11 #14     3.223    0.002    0.122   -0.120    0.000  3.633  0.027 
 H92 #28    H8 #20      2.767   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H121 #29   O10 #1      3.232   -0.034    0.050   -0.085    0.000  3.325  0.035 
 H121 #29   O11 #2      2.580    0.285    0.629   -0.344    0.000  3.280  0.036 
 H121 #29   C14 #17     3.430   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H122 #30   O10 #1      2.464    0.643    1.134   -0.492    0.000  3.325  0.035 
 H122 #30   O11 #2      3.213   -0.036    0.047   -0.083    0.000  3.280  0.036 
 H122 #30   O14 #3      3.003   -0.019    0.109   -0.129    0.000  3.280  0.036 
 H122 #30   O15 #4      3.552   -0.031    0.015   -0.046    0.000  3.325  0.035 
 H122 #30   C9 #13      3.885   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H122 #30   C14 #17     2.699    0.484    0.860   -0.376    0.000  3.633  0.027 
 H131 #31   O10 #1      3.522   -0.032    0.017   -0.048    0.000  3.325  0.035 
 H131 #31   O11 #2      3.093   -0.030    0.076   -0.106    0.000  3.280  0.036 
 H131 #31   O14 #3      3.236   -0.036    0.043   -0.079    0.000  3.280  0.036 
 H131 #31   O15 #4      2.435    0.744    1.274   -0.530    0.000  3.325  0.035 
 H131 #31   C7 #11      3.873   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H131 #31   C11 #14     2.716    0.445    0.806   -0.361    0.000  3.633  0.027 
 H131 #31   H121 #29    2.565    0.019    0.131   -0.112    0.000  2.970  0.022 
 H131 #31   H122 #30    3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H132 #32   O14 #3      2.607    0.240    0.560   -0.321    0.000  3.280  0.036 
 H132 #32   O15 #4      3.212   -0.034    0.055   -0.089    0.000  3.325  0.035 
 H132 #32   C11 #14     3.446   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H132 #32   H121 #29    2.467    0.062    0.206   -0.144    0.000  2.970  0.022 
 H132 #32   H122 #30    2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DADLAV

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        10    N2 #4        40
 C1 #5         3    C2 #6         2    C3 #7         2    C4 #8         2
 C5 #9         3    C6 #10        1    C7 #11        2    H1 #12       28
 H2 #13       28    H3 #14       28    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CR   N1 #3       NC=O   N2 #4       NC=C
 C1 #5       C=ON   C2 #6       C=C    C3 #7       C=C    C4 #8       C=C 
 C5 #9       C=OR   C6 #10      CR     C7 #11      C=C    H1 #12      HNCO
 H2 #13      HNCC   H3 #14      HNCC   H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3     -0.539    N2 #4     -0.900
 C1 #5      0.616    C2 #6      0.114    C3 #7      0.014    C4 #8      0.109
 C5 #9      0.495    C6 #10     0.061    C7 #11    -0.300    H1 #12     0.370
 H2 #13     0.400    H3 #14     0.400    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.84138
 
 Bond Stretching          0.82321
 Angle Bending           15.47597
 Out-of-Plane Bending    -1.04118
 Stretch-Bend            -0.10089
 Bond Torsion
     Rotatable Bonds      5.02777
     Ring Bonds           1.53579
     Total Torsion        6.56356
 Nonbonded
     vdW Repulsion       18.87058
     vdW Attraction     -13.00826
     Net vdW              5.86232
 Electrostatic            4.25838
 
     RMS gradient =  3.06E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #5          7    3     0      1.217    1.222   -0.005     0.023    12.950
 O2 #2      C5 #9          7    3     0      1.232    1.222    0.010     0.094    12.950
 N1 #3      C1 #5         10    3     0      1.376    1.369    0.007     0.023     5.829
 N1 #3      C4 #8         10    2     0      1.361    1.362   -0.001     0.001     6.329
 N1 #3      H1 #12        10   28     0      1.009    1.015   -0.006     0.016     6.663
 N2 #4      C2 #6         40    2     0      1.375    1.370    0.005     0.011     6.110
 N2 #4      H2 #13        40   28     0      1.022    1.018    0.004     0.007     6.576
 N2 #4      H3 #14        40   28     0      1.021    1.018    0.003     0.003     6.576
 C1 #5      C2 #6          3    2     1      1.505    1.468    0.037     0.421     4.565
 C2 #6      C3 #7          2    2     0      1.344    1.333    0.011     0.078     9.505
 C3 #7      C4 #8          2    2     1      1.443    1.430    0.013     0.059     5.310
 C3 #7      C5 #9          2    3     1      1.478    1.468    0.010     0.030     4.565
 C4 #8      C7 #11         2    2     0      1.333    1.333    0.000     0.000     9.505
 C5 #9      C6 #10         3    1     0      1.505    1.492    0.013     0.053     4.190
 C6 #10     H6 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     H7 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H8 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     H4 #15         2    5     0      1.086    1.083    0.003     0.003     5.170
 C7 #11     H5 #16         2    5     0      1.084    1.083    0.001     0.000     5.170

      TOTAL BOND STRAIN ENERGY =     0.8232


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C4     3   10    2    0     111.530    120.703     -9.173      1.963      1.000
 C1   N1 #3      H1     3   10   28    0     122.045    120.277      1.768      0.039      0.575
 C4   N1 #3      H1     2   10   28    0     126.340    118.553      7.787      0.802      0.638
 C2   N2 #4      H2     2   40   28    0     111.929    111.053      0.876      0.013      0.767
 C2   N2 #4      H3     2   40   28    0     111.438    111.053      0.385      0.002      0.767
 H2   N2 #4      H3    28   40   28    0     112.822    109.160      3.662      0.160      0.560
 O1   C1 #5      N1     7    3   10    0     127.678    127.152      0.526      0.005      0.907
 O1   C1 #5      C2     7    3    2    1     126.038    122.623      3.415      0.234      0.936
 N1   C1 #5      C2    10    3    2    1     106.275    111.721     -5.446      0.703      1.042
 N2   C2 #6      C1    40    2    3    1     122.151    116.408      5.743      0.711      1.024
 N2   C2 #6      C3    40    2    2    0     132.998    126.830      6.168      0.617      0.773
 C1   C2 #6      C3     3    2    2    1     104.846    111.297     -6.451      0.520      0.545
 C2   C3 #7      C4     2    2    2    1     111.578    121.550     -9.972      1.742      0.747
 C2   C3 #7      C5     2    2    3    1     120.952    111.297      9.655      1.039      0.545
 C4   C3 #7      C5     2    2    3    2     127.463    118.456      9.007      1.488      0.893
 N1   C4 #8      C3    10    2    2    1     105.745    117.324    -11.579      3.259      1.026
 N1   C4 #8      C7    10    2    2    0     123.279    120.828      2.451      0.130      1.003
 C3   C4 #8      C7     2    2    2    1     130.949    121.550      9.399      1.352      0.747
 O2   C5 #9      C3     7    3    2    1     120.333    122.623     -2.290      0.109      0.936
 O2   C5 #9      C6     7    3    1    0     121.103    124.410     -3.307      0.230      0.938
 C3   C5 #9      C6     2    3    1    1     118.556    116.853      1.703      0.069      1.106
 C5   C6 #10     H6     3    1    5    0     111.299    108.385      2.914      0.119      0.650
 C5   C6 #10     H7     3    1    5    0     108.932    108.385      0.547      0.004      0.650
 C5   C6 #10     H8     3    1    5    0     109.577    108.385      1.192      0.020      0.650
 H6   C6 #10     H7     5    1    5    0     107.556    108.836     -1.280      0.019      0.516
 H6   C6 #10     H8     5    1    5    0     109.747    108.836      0.911      0.009      0.516
 H7   C6 #10     H8     5    1    5    0     109.694    108.836      0.858      0.008      0.516
 C4   C7 #11     H4     2    2    5    0     121.244    121.004      0.240      0.001      0.535
 C4   C7 #11     H5     2    2    5    0     122.442    121.004      1.438      0.024      0.535
 H4   C7 #11     H5     5    2    5    0     116.307    119.523     -3.216      0.085      0.365

     TOTAL ANGLE STRAIN ENERGY =    15.4760


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C4     3   10    2    0     111.530     -9.173      0.007     -0.051      0.300
 C4   N1 #3      C1     2   10    3    0     111.530     -9.173     -0.001      0.010      0.300
 C1   N1 #3      H1     3   10   28    0     122.045      1.768      0.007      0.005      0.137
 H1   N1 #3      C1    28   10    3    0     122.045      1.768     -0.006     -0.002      0.066
 C4   N1 #3      H1     2   10   28    0     126.340      7.787     -0.001     -0.008      0.300
 H1   N1 #3      C4    28   10    2    0     126.340      7.787     -0.006     -0.011      0.100
 C2   N2 #4      H2     2   40   28    0     111.929      0.876      0.005      0.004      0.342
 H2   N2 #4      C2    28   40    2    0     111.929      0.876      0.004      0.001      0.156
 C2   N2 #4      H3     2   40   28    0     111.438      0.385      0.005      0.002      0.342
 H3   N2 #4      C2    28   40    2    0     111.438      0.385      0.003      0.000      0.156
 H2   N2 #4      H3    28   40   28    0     112.822      3.662      0.004      0.003      0.094
 H3   N2 #4      H2    28   40   28    0     112.822      3.662      0.003      0.002      0.094
 O1   C1 #5      N1     7    3   10    0     127.678      0.526     -0.005     -0.005      0.771
 N1   C1 #5      O1    10    3    7    0     127.678      0.526      0.007      0.003      0.353
 O1   C1 #5      C2     7    3    2    1     126.038      3.415     -0.005     -0.034      0.794
 C2   C1 #5      O1     2    3    7    1     126.038      3.415      0.037      0.068      0.214
 N1   C1 #5      C2    10    3    2    1     106.275     -5.446      0.007     -0.061      0.600
 C2   C1 #5      N1     2    3   10    1     106.275     -5.446      0.037     -0.151      0.298
 N2   C2 #6      C1    40    2    3    1     122.151      5.743      0.005      0.021      0.300
 C1   C2 #6      N2     3    2   40    1     122.151      5.743      0.037      0.161      0.300
 N2   C2 #6      C3    40    2    2    0     132.998      6.168      0.005      0.030      0.390
 C3   C2 #6      N2     2    2   40    0     132.998      6.168      0.011      0.048      0.289
 C1   C2 #6      C3     3    2    2    2     104.846     -6.451      0.037     -0.067      0.112
 C3   C2 #6      C1     2    2    3    2     104.846     -6.451      0.011     -0.027      0.155
 C2   C3 #7      C4     2    2    2    1     111.578     -9.972      0.011     -0.059      0.219
 C4   C3 #7      C2     2    2    2    1     111.578     -9.972      0.013     -0.079      0.250
 C2   C3 #7      C5     2    2    3    2     120.952      9.655      0.011      0.041      0.155
 C5   C3 #7      C2     3    2    2    2     120.952      9.655      0.010      0.026      0.112
 C4   C3 #7      C5     2    2    3    3     127.463      9.007      0.013      0.085      0.300
 C5   C3 #7      C4     3    2    2    3     127.463      9.007      0.010      0.066      0.300
 N1   C4 #8      C3    10    2    2    1     105.745    -11.579     -0.001      0.012      0.300
 C3   C4 #8      N1     2    2   10    1     105.745    -11.579      0.013     -0.110      0.300
 N1   C4 #8      C7    10    2    2    0     123.279      2.451     -0.001     -0.003      0.300
 C7   C4 #8      N1     2    2   10    0     123.279      2.451      0.000      0.000      0.300
 C3   C4 #8      C7     2    2    2    1     130.949      9.399      0.013      0.074      0.250
 C7   C4 #8      C3     2    2    2    1     130.949      9.399      0.000      0.001      0.219
 O2   C5 #9      C3     7    3    2    1     120.333     -2.290      0.010     -0.046      0.794
 C3   C5 #9      O2     2    3    7    1     120.333     -2.290      0.010     -0.012      0.214
 O2   C5 #9      C6     7    3    1    0     121.103     -3.307      0.010     -0.072      0.856
 C6   C5 #9      O2     1    3    7    0     121.103     -3.307      0.013     -0.017      0.154
 C3   C5 #9      C6     2    3    1    2     118.556      1.703      0.010      0.017      0.409
 C6   C5 #9      C3     1    3    2    2     118.556      1.703      0.013      0.014      0.246
 C5   C6 #10     H6     3    1    5    0     111.299      2.914      0.013      0.015      0.157
 H6   C6 #10     C5     5    1    3    0     111.299      2.914      0.000      0.000      0.115
 C5   C6 #10     H7     3    1    5    0     108.932      0.547      0.013      0.003      0.157
 H7   C6 #10     C5     5    1    3    0     108.932      0.547      0.001      0.000      0.115
 C5   C6 #10     H8     3    1    5    0     109.577      1.192      0.013      0.006      0.157
 H8   C6 #10     C5     5    1    3    0     109.577      1.192      0.000      0.000      0.115
 H6   C6 #10     H7     5    1    5    0     107.556     -1.280      0.000      0.000      0.115
 H7   C6 #10     H6     5    1    5    0     107.556     -1.280      0.001      0.000      0.115
 H6   C6 #10     H8     5    1    5    0     109.747      0.911      0.000      0.000      0.115
 H8   C6 #10     H6     5    1    5    0     109.747      0.911      0.000      0.000      0.115
 H7   C6 #10     H8     5    1    5    0     109.694      0.858      0.001      0.000      0.115
 H8   C6 #10     H7     5    1    5    0     109.694      0.858      0.000      0.000      0.115
 C4   C7 #11     H4     2    2    5    0     121.244      0.240      0.000      0.000      0.207
 H4   C7 #11     C4     5    2    2    0     121.244      0.240      0.003      0.000      0.157
 C4   C7 #11     H5     2    2    5    0     122.442      1.438      0.000      0.000      0.207
 H5   C7 #11     C4     5    2    2    0     122.442      1.438      0.001      0.001      0.157
 H4   C7 #11     H5     5    2    5    0     116.307     -3.216      0.003     -0.003      0.140
 H5   C7 #11     H4     5    2    5    0     116.307     -3.216      0.001     -0.001      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1009


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H1 #12         3 10  2 28         2.674      -0.003     -0.020
 C1   N1   H1   C4 #8          3 10 28  2        -2.934      -0.004     -0.020
 C4   N1   H1   C1 #5          2 10 28  3         3.088      -0.004     -0.020
 C2   N2   H2   H3 #14         2 40 28 28       -47.691      -0.349     -0.007
 C2   N2   H3   H2 #13         2 40 28 28        47.478      -0.346     -0.007
 H2   N2   H3   C2 #6         28 40 28  2       -48.098      -0.355     -0.007
 O1   C1   N1   C2 #6          7  3 10  2        -1.043       0.003      0.116
 O1   C1   C2   N1 #3          7  3  2 10         1.021       0.003      0.116
 N1   C1   C2   O1 #1         10  3  2  7        -0.860       0.002      0.116
 N2   C2   C1   C3 #7         40  2  3  2        -0.724       0.000      0.020
 N2   C2   C3   C1 #5         40  2  2  3         0.838       0.000      0.020
 C1   C2   C3   N2 #4          3  2  2 40        -0.634       0.000      0.020
 C2   C3   C4   C5 #9          2  2  2  3         0.780       0.000      0.020
 C2   C3   C5   C4 #8          2  2  3  2        -0.845       0.000      0.020
 C4   C3   C5   C2 #6          2  2  3  2         0.913       0.000      0.020
 N1   C4   C3   C7 #11        10  2  2  2         1.400       0.001      0.020
 N1   C4   C7   C3 #7         10  2  2  2        -1.612       0.001      0.020
 C3   C4   C7   N1 #3          2  2  2 10         1.785       0.001      0.020
 O2   C5   C3   C6 #10         7  3  2  1         0.894       0.002      0.138
 O2   C5   C6   C3 #7          7  3  1  2        -0.901       0.002      0.138
 C3   C5   C6   O2 #2          2  3  1  7         0.878       0.002      0.138
 C4   C7   H4   H5 #16         2  2  5  5        -0.866       0.000      0.006
 C4   C7   H5   H4 #15         2  2  5  5         0.877       0.000      0.006
 H4   C7   H5   C4 #8          5  2  5  2        -0.826       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0412


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #5      N1 #3      C4        7   3  10   2     0     177.207     0.014   0.000   6.000   0.000
 O1   C1 #5      N1 #3      H1        7   3  10  28     0       0.362     0.981   1.435   4.975  -0.454
 O1   C1 #5      C2 #6      N2        7   3   2  40     1       1.629     0.002   0.000   2.500   0.000
 O1   C1 #5      C2 #6      C3        7   3   2   2     1    -177.622     0.004   0.362   1.978   0.000
 O2   C5 #9      C3 #7      C2        7   3   2   2     1     -46.776     1.355   0.362   1.978   0.000
 O2   C5 #9      C3 #7      C4        7   3   2   2     1     134.289     1.068   0.362   1.978   0.000
 O2   C5 #9      C6 #10     H6        7   3   1   5     0     161.261    -0.059   0.659  -1.407   0.308
 O2   C5 #9      C6 #10     H7        7   3   1   5     0      42.837    -0.021   0.659  -1.407   0.308
 O2   C5 #9      C6 #10     H8        7   3   1   5     0     -77.169    -0.877   0.659  -1.407   0.308
 N1   C1 #5      C2 #6      N2       10   3   2  40     1    -179.435     0.000   0.000   2.500   0.000
 N1   C1 #5      C2 #6      C3       10   3   2   2     1       1.314     0.475   0.095   1.583   0.380
 N1   C4 #8      C3 #7      C2       10   2   2   2     1      -0.495     0.000   0.000   1.800   0.000
 N1   C4 #8      C3 #7      C5       10   2   2   3     1     178.523     0.001   0.000   1.800   0.000
 N1   C4 #8      C7 #11     H4       10   2   2   5     0      -1.091     0.004   0.000  12.000   0.000
 N1   C4 #8      C7 #11     H5       10   2   2   5     0     177.883     0.016   0.000  12.000   0.000
 N2   C2 #6      C3 #7      C4       40   2   2   2     0    -179.635     0.000   0.000  12.000   0.000
 N2   C2 #6      C3 #7      C5       40   2   2   3     0       1.274     0.006   0.000  12.000   0.000
 C1   N1 #3      C4 #8      C3        3  10   2   2     2       1.399     0.004   0.000   6.000   0.000
 C1   N1 #3      C4 #8      C7        3  10   2   2     0    -176.926     0.017   0.000   6.000   0.000
 C1   C2 #6      N2 #4      H2        3   2  40  28     2    -151.479     0.821   0.000   3.600   0.000
 C1   C2 #6      N2 #4      H3        3   2  40  28     2     -24.087     0.600   0.000   3.600   0.000
 C1   C2 #6      C3 #7      C4        3   2   2   2     0      -0.502     0.001   0.000  12.000   0.000
 C1   C2 #6      C3 #7      C5        3   2   2   3     0    -179.593     0.001   0.000  12.000   0.000
 C2   C1 #5      N1 #3      C4        2   3  10   2     2      -1.706     0.005   0.000   6.000   0.000
 C2   C1 #5      N1 #3      H1        2   3  10  28     2    -178.551     0.005  -0.287   7.142   0.120
 C2   C3 #7      C4 #8      C7        2   2   2   2     1     177.651     0.006   0.094   1.621   0.877
 C2   C3 #7      C5 #9      C6        2   2   3   1     1     132.207     0.360  -0.325   1.553  -0.487
 C3   C2 #6      N2 #4      H2        2   2  40  28     0      27.531     0.503   0.000   3.756  -0.530
 C3   C2 #6      N2 #4      H3        2   2  40  28     0     154.923     0.477   0.000   3.756  -0.530
 C3   C4 #8      N1 #3      H1        2   2  10  28     2     178.080     0.007   0.000   6.000   0.000
 C3   C4 #8      C7 #11     H4        2   2   2   5     0    -178.957     0.004   0.000  12.000   0.000
 C3   C4 #8      C7 #11     H5        2   2   2   5     0       0.017     0.000   0.000  12.000   0.000
 C3   C5 #9      C6 #10     H6        2   3   1   5     2     -17.713     0.092   0.000   0.000   0.115
 C3   C5 #9      C6 #10     H7        2   3   1   5     2    -136.137     0.096   0.000   0.000   0.115
 C3   C5 #9      C6 #10     H8        2   3   1   5     2     103.857     0.096   0.000   0.000   0.115
 C4   C3 #7      C5 #9      C6        2   2   3   1     1     -46.728     0.493  -0.325   1.553  -0.487
 C5   C3 #7      C4 #8      C7        3   2   2   2     1      -3.331     0.006   0.000   1.800   0.000
 C7   C4 #8      N1 #3      H1        2   2  10  28     0      -0.245     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.5636


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    15.148     5.862    18.871   -13.008     4.258     5.028

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      O1 #1       2.958    0.453    1.068   -0.615   42.469  3.717  0.070 
 N2 #4      O2 #2       3.070    0.225    0.709   -0.484   54.597  3.717  0.070 
 N2 #4      N1 #3       3.613   -0.051    0.183   -0.234   32.982  3.890  0.072 
 C1 #5      O2 #2       4.309   -0.043    0.012   -0.055  -26.730  3.776  0.066 
 C2 #6      O2 #2       2.928    0.989    1.789   -0.800   -5.454  3.916  0.061 
 C3 #7      O1 #1       3.434    0.023    0.309   -0.286   -0.587  3.916  0.061 
 C4 #8      O1 #1       3.439    0.020    0.304   -0.284   -4.435  3.916  0.061 
 C4 #8      O2 #2       3.607   -0.037    0.171   -0.208   -4.232  3.916  0.061 
 C4 #8      N2 #4       3.663   -0.022    0.242   -0.264   -6.581  4.055  0.068 
 C5 #9      N1 #3       3.675   -0.052    0.166   -0.219  -17.822  3.938  0.070 
 C5 #9      N2 #4       3.053    0.685    1.412   -0.726  -35.731  3.938  0.070 
 C5 #9      C1 #5       3.689   -0.046    0.178   -0.224   20.282  3.984  0.068 
 C6 #10     N1 #3       4.445   -0.047    0.013   -0.061   -2.429  3.914  0.070 
 C6 #10     N2 #4       4.313   -0.054    0.020   -0.074   -4.179  3.914  0.070 
 C6 #10     C2 #6       3.670   -0.018    0.246   -0.263    0.467  4.075  0.067 
 C6 #10     C4 #8       3.231    0.460    1.060   -0.600    0.505  4.075  0.067 
 C7 #11     O2 #2       4.247   -0.050    0.021   -0.071   13.215  3.916  0.061 
 C7 #11     C1 #5       3.532    0.062    0.413   -0.350  -12.840  4.095  0.067 
 C7 #11     C2 #6       3.604    0.073    0.436   -0.363   -2.339  4.193  0.068 
 C7 #11     C5 #9       3.220    0.529    1.165   -0.637  -11.301  4.095  0.067 
 C7 #11     C6 #10      3.363    0.218    0.681   -0.463   -1.780  4.075  0.067 
 H1 #12     C2 #6       3.277   -0.030    0.051   -0.080    3.169  3.403  0.031 
 H1 #12     C3 #7       3.220   -0.027    0.063   -0.090    0.406  3.403  0.031 
 H1 #12     C7 #11      2.707    0.205    0.482   -0.276  -10.027  3.403  0.031 
 H2 #13     O2 #2       2.423   -0.019    0.021   -0.040  -30.618  2.443  0.019 
 H2 #13     C1 #5       3.345   -0.032    0.027   -0.060   18.066  3.299  0.033 
 H2 #13     C3 #7       2.712    0.199    0.471   -0.273    0.519  3.403  0.031 
 H2 #13     C5 #9       2.790    0.059    0.254   -0.195   23.130  3.299  0.033 
 H3 #14     C1 #5       2.610    0.234    0.533   -0.299   23.054  3.299  0.033 
 H3 #14     C3 #7       3.265   -0.029    0.053   -0.082    0.433  3.403  0.031 
 H4 #15     N1 #3       2.651    0.513    0.916   -0.403   -7.454  3.563  0.030 
 H4 #15     C3 #7       3.485   -0.014    0.071   -0.085    0.152  3.793  0.025 
 H4 #15     H1 #12      2.566   -0.012    0.061   -0.073    7.044  2.792  0.021 
 H5 #16     N1 #3       3.361   -0.025    0.062   -0.087   -5.904  3.563  0.030 
 H5 #16     C3 #7       2.865    0.348    0.650   -0.302    0.185  3.793  0.025 
 H5 #16     C5 #9       3.035    0.069    0.245   -0.177    7.986  3.633  0.027 
 H5 #16     C6 #10      2.849    0.199    0.455   -0.256    1.048  3.599  0.028 
 H6 #17     O2 #2       3.261   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H6 #17     C2 #6       3.703   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H6 #17     C3 #7       2.648    0.896    1.396   -0.501    0.000  3.793  0.025 
 H6 #17     C4 #8       2.992    0.185    0.414   -0.229    0.000  3.793  0.025 
 H6 #17     C7 #11      3.067    0.121    0.316   -0.195    0.000  3.793  0.025 
 H6 #17     H5 #16      2.719   -0.012    0.065   -0.077    0.000  2.970  0.022 
 H7 #18     O2 #2       2.611    0.234    0.552   -0.318    0.000  3.280  0.036 
 H7 #18     C3 #7       3.359    0.003    0.111   -0.109    0.000  3.793  0.025 
 H8 #19     O2 #2       2.825    0.036    0.227   -0.191    0.000  3.280  0.036 
 H8 #19     C3 #7       3.167    0.062    0.221   -0.159    0.000  3.793  0.025 
 H8 #19     C4 #8       3.548   -0.019    0.057   -0.076    0.000  3.793  0.025 
 H8 #19     C7 #11      3.306    0.014    0.134   -0.120    0.000  3.793  0.025 
 H8 #19     H5 #16      2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DADLEZ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C1 #2         3    C2 #3         2    C3 #4         2
 C4 #5         2    N1 #6         9    N2 #7        40    C5 #8         3
 O2 #9         7    C6 #10        2    C7 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15       28    H5 #16       28
 H6 #17        5    H7 #18        5    H8 #19       27
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   C1 #2       C=N    C2 #3       C=C    C3 #4       C=C 
 C4 #5       C=C    N1 #6       N=C    N2 #7       NC=C   C5 #8       C=OR
 O2 #9       O=CR   C6 #10      C=C    C7 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HNCC   H5 #16      HNCC
 H6 #17      HC     H7 #18      HC     H8 #19      HN=C
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.227    C1 #2      0.586    C2 #3      0.114    C3 #4      0.014
 C4 #5      0.077    N1 #6     -0.850    N2 #7     -0.900    C5 #8      0.495
 O2 #9     -0.570    C6 #10    -0.300    C7 #11     0.061    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.400    H5 #16     0.400
 H6 #17     0.150    H7 #18     0.150    H8 #19     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    N1 #6      0.000    N2 #7      0.000    C5 #8      0.000
 O2 #9      0.000    C6 #10     0.000    C7 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.20451
 
 Bond Stretching          0.41773
 Angle Bending           11.49918
 Out-of-Plane Bending    -1.03154
 Stretch-Bend             0.05507
 Bond Torsion
     Rotatable Bonds      5.24728
     Ring Bonds          -0.04464
     Total Torsion        5.20264
 Nonbonded
     vdW Repulsion       18.78903
     vdW Attraction     -12.89212
     Net vdW              5.89691
 Electrostatic           17.16452
 
     RMS gradient =  2.57E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          6    3     0      1.364    1.355    0.009     0.030     5.801
 O1 #1      C4 #5          6    2     0      1.392    1.373    0.019     0.141     5.520
 C1 #2      C2 #3          3    2     1      1.478    1.468    0.010     0.031     4.565
 C1 #2      N1 #6          3    9     0      1.287    1.290   -0.003     0.009    10.077
 C2 #3      C3 #4          2    2     0      1.329    1.333   -0.004     0.014     9.505
 C2 #3      N2 #7          2   40     0      1.373    1.370    0.003     0.003     6.110
 C3 #4      C4 #5          2    2     1      1.427    1.430   -0.003     0.004     5.310
 C3 #4      C5 #8          2    3     1      1.476    1.468    0.008     0.021     4.565
 C4 #5      C6 #10         2    2     0      1.336    1.333    0.003     0.006     9.505
 N1 #6      H8 #19         9   27     0      1.026    1.026    0.000     0.000     6.230
 N2 #7      H4 #15        40   28     0      1.021    1.018    0.003     0.005     6.576
 N2 #7      H5 #16        40   28     0      1.022    1.018    0.004     0.007     6.576
 C5 #8      O2 #9          3    7     0      1.232    1.222    0.010     0.089    12.950
 C5 #8      C7 #11         3    1     0      1.506    1.492    0.014     0.054     4.190
 C6 #10     H6 #17         2    5     0      1.084    1.083    0.001     0.000     5.170
 C6 #10     H7 #18         2    5     0      1.086    1.083    0.003     0.004     5.170
 C7 #11     H1 #12         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     H2 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #11     H3 #14         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.4177


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4     3    6    2    0     104.010     98.438      5.572      0.439      0.671
 O1   C1 #2      C2     6    3    2    1     112.216    106.510      5.706      0.639      0.932
 O1   C1 #2      N1     6    3    9    0     121.131    119.478      1.653      0.075      1.275
 C2   C1 #2      N1     2    3    9    1     126.650    122.253      4.397      0.341      0.831
 C1   C2 #3      C3     3    2    2    1     103.638    111.297     -7.659      0.738      0.545
 C1   C2 #3      N2     3    2   40    1     122.305    116.408      5.897      0.748      1.024
 C3   C2 #3      N2     2    2   40    0     134.049    126.830      7.219      0.839      0.773
 C2   C3 #4      C4     2    2    2    1     110.195    121.550    -11.355      2.279      0.747
 C2   C3 #4      C5     2    2    3    1     121.506    111.297     10.209      1.157      0.545
 C4   C3 #4      C5     2    2    3    2     128.291    118.456      9.835      1.763      0.893
 O1   C4 #5      C3     6    2    2    1     109.861    114.538     -4.677      0.596      1.204
 O1   C4 #5      C6     6    2    2    0     120.811    121.267     -0.456      0.005      1.117
 C3   C4 #5      C6     2    2    2    1     129.288    121.550      7.738      0.928      0.747
 C1   N1 #6      H8     3    9   27    0     107.127    108.779     -1.652      0.049      0.818
 C2   N2 #7      H4     2   40   28    0     112.210    111.053      1.157      0.022      0.767
 C2   N2 #7      H5     2   40   28    0     110.978    111.053     -0.075      0.000      0.767
 H4   N2 #7      H5    28   40   28    0     113.031    109.160      3.871      0.179      0.560
 C3   C5 #8      O2     2    3    7    1     120.282    122.623     -2.341      0.114      0.936
 C3   C5 #8      C7     2    3    1    1     118.544    116.853      1.691      0.069      1.106
 O2   C5 #8      C7     7    3    1    0     121.166    124.410     -3.244      0.221      0.938
 C4   C6 #10     H6     2    2    5    0     123.074    121.004      2.070      0.050      0.535
 C4   C6 #10     H7     2    2    5    0     120.129    121.004     -0.875      0.009      0.535
 H6   C6 #10     H7     5    2    5    0     116.788    119.523     -2.735      0.061      0.365
 C5   C7 #11     H1     3    1    5    0     111.305    108.385      2.920      0.119      0.650
 C5   C7 #11     H2     3    1    5    0     108.938    108.385      0.553      0.004      0.650
 C5   C7 #11     H3     3    1    5    0     109.558    108.385      1.173      0.019      0.650
 H1   C7 #11     H2     5    1    5    0     107.602    108.836     -1.234      0.017      0.516
 H1   C7 #11     H3     5    1    5    0     109.672    108.836      0.836      0.008      0.516
 H2   C7 #11     H3     5    1    5    0     109.732    108.836      0.896      0.009      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.4992


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4     3    6    2    0     104.010      5.572      0.009      0.006      0.052
 C4   O1 #1      C1     2    6    3    0     104.010      5.572      0.019     -0.061     -0.228
 O1   C1 #2      C2     6    3    2    1     112.216      5.706      0.009      0.058      0.473
 C2   C1 #2      O1     2    3    6    1     112.216      5.706      0.010      0.060      0.429
 O1   C1 #2      N1     6    3    9    0     121.131      1.653      0.009      0.011      0.300
 N1   C1 #2      O1     9    3    6    0     121.131      1.653     -0.003     -0.004      0.300
 C2   C1 #2      N1     2    3    9    1     126.650      4.397      0.010      0.024      0.227
 N1   C1 #2      C2     9    3    2    1     126.650      4.397     -0.003     -0.023      0.610
 C1   C2 #3      C3     3    2    2    2     103.638     -7.659      0.010     -0.021      0.112
 C3   C2 #3      C1     2    2    3    2     103.638     -7.659     -0.004      0.013      0.155
 C1   C2 #3      N2     3    2   40    1     122.305      5.897      0.010      0.043      0.300
 N2   C2 #3      C1    40    2    3    1     122.305      5.897      0.003      0.011      0.300
 C3   C2 #3      N2     2    2   40    0     134.049      7.219     -0.004     -0.023      0.289
 N2   C2 #3      C3    40    2    2    0     134.049      7.219      0.003      0.018      0.390
 C2   C3 #4      C4     2    2    2    1     110.195    -11.355     -0.004      0.028      0.219
 C4   C3 #4      C2     2    2    2    1     110.195    -11.355     -0.003      0.023      0.250
 C2   C3 #4      C5     2    2    3    2     121.506     10.209     -0.004     -0.018      0.155
 C5   C3 #4      C2     3    2    2    2     121.506     10.209      0.008      0.023      0.112
 C4   C3 #4      C5     2    2    3    3     128.291      9.835     -0.003     -0.024      0.300
 C5   C3 #4      C4     3    2    2    3     128.291      9.835      0.008      0.060      0.300
 O1   C4 #5      C3     6    2    2    1     109.861     -4.677      0.019     -0.068      0.300
 C3   C4 #5      O1     2    2    6    1     109.861     -4.677     -0.003      0.011      0.300
 O1   C4 #5      C6     6    2    2    0     120.811     -0.456      0.019     -0.013      0.576
 C6   C4 #5      O1     2    2    6    0     120.811     -0.456      0.003      0.000      0.118
 C3   C4 #5      C6     2    2    2    1     129.288      7.738     -0.003     -0.015      0.250
 C6   C4 #5      C3     2    2    2    1     129.288      7.738      0.003      0.012      0.219
 C1   N1 #6      H8     3    9   27    0     107.127     -1.652     -0.003      0.007      0.464
 H8   N1 #6      C1    27    9    3    0     107.127     -1.652      0.000      0.000      0.222
 C2   N2 #7      H4     2   40   28    0     112.210      1.157      0.003      0.002      0.342
 H4   N2 #7      C2    28   40    2    0     112.210      1.157      0.003      0.001      0.156
 C2   N2 #7      H5     2   40   28    0     110.978     -0.075      0.003      0.000      0.342
 H5   N2 #7      C2    28   40    2    0     110.978     -0.075      0.004      0.000      0.156
 H4   N2 #7      H5    28   40   28    0     113.031      3.871      0.003      0.003      0.094
 H5   N2 #7      H4    28   40   28    0     113.031      3.871      0.004      0.004      0.094
 C3   C5 #8      O2     2    3    7    1     120.282     -2.341      0.008     -0.010      0.214
 O2   C5 #8      C3     7    3    2    1     120.282     -2.341      0.010     -0.046      0.794
 C3   C5 #8      C7     2    3    1    2     118.544      1.691      0.008      0.014      0.409
 C7   C5 #8      C3     1    3    2    2     118.544      1.691      0.014      0.014      0.246
 O2   C5 #8      C7     7    3    1    0     121.166     -3.244      0.010     -0.069      0.856
 C7   C5 #8      O2     1    3    7    0     121.166     -3.244      0.014     -0.017      0.154
 C4   C6 #10     H6     2    2    5    0     123.074      2.070      0.003      0.003      0.207
 H6   C6 #10     C4     5    2    2    0     123.074      2.070      0.001      0.000      0.157
 C4   C6 #10     H7     2    2    5    0     120.129     -0.875      0.003     -0.001      0.207
 H7   C6 #10     C4     5    2    2    0     120.129     -0.875      0.003     -0.001      0.157
 H6   C6 #10     H7     5    2    5    0     116.788     -2.735      0.001     -0.001      0.140
 H7   C6 #10     H6     5    2    5    0     116.788     -2.735      0.003     -0.003      0.140
 C5   C7 #11     H1     3    1    5    0     111.305      2.920      0.014      0.016      0.157
 H1   C7 #11     C5     5    1    3    0     111.305      2.920      0.000      0.000      0.115
 C5   C7 #11     H2     3    1    5    0     108.938      0.553      0.014      0.003      0.157
 H2   C7 #11     C5     5    1    3    0     108.938      0.553      0.001      0.000      0.115
 C5   C7 #11     H3     3    1    5    0     109.558      1.173      0.014      0.006      0.157
 H3   C7 #11     C5     5    1    3    0     109.558      1.173      0.000      0.000      0.115
 H1   C7 #11     H2     5    1    5    0     107.602     -1.234      0.000      0.000      0.115
 H2   C7 #11     H1     5    1    5    0     107.602     -1.234      0.001      0.000      0.115
 H1   C7 #11     H3     5    1    5    0     109.672      0.836      0.000      0.000      0.115
 H3   C7 #11     H1     5    1    5    0     109.672      0.836      0.000      0.000      0.115
 H2   C7 #11     H3     5    1    5    0     109.732      0.896      0.001      0.000      0.115
 H3   C7 #11     H2     5    1    5    0     109.732      0.896      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0551


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   N1 #6          6  3  2  9         0.523       0.001      0.130
 O1   C1   N1   C2 #3          6  3  9  2        -0.566       0.001      0.130
 C2   C1   N1   O1 #1          2  3  9  6         0.604       0.001      0.130
 C1   C2   C3   N2 #7          3  2  2 40         0.768       0.000      0.020
 C1   C2   N2   C3 #4          3  2 40  2        -0.883       0.000      0.020
 C3   C2   N2   C1 #2          2  2 40  3         1.038       0.000      0.020
 C2   C3   C4   C5 #8          2  2  2  3        -0.817       0.000      0.020
 C2   C3   C5   C4 #5          2  2  3  2         0.899       0.000      0.020
 C4   C3   C5   C2 #3          2  2  3  2        -0.977       0.000      0.020
 O1   C4   C3   C6 #10         6  2  2  2        -1.799       0.001      0.020
 O1   C4   C6   C3 #4          6  2  2  2         1.970       0.002      0.020
 C3   C4   C6   O1 #1          2  2  2  6        -2.186       0.002      0.020
 C2   N2   H4   H5 #16         2 40 28 28        47.773      -0.350     -0.007
 C2   N2   H5   H4 #15         2 40 28 28       -47.241      -0.342     -0.007
 H4   N2   H5   C2 #3         28 40 28  2        48.153      -0.356     -0.007
 C3   C5   O2   C7 #11         2  3  7  1         0.852       0.002      0.138
 C3   C5   C7   O2 #9          2  3  1  7        -0.837       0.002      0.138
 O2   C5   C7   C3 #4          7  3  1  2         0.859       0.002      0.138
 C4   C6   H6   H7 #18         2  2  5  5        -0.965       0.000      0.006
 C4   C6   H7   H6 #17         2  2  5  5         0.935       0.000      0.006
 H6   C6   H7   C4 #5          5  2  5  2        -0.906       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0315


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      C3        6   3   2   2     1      -2.392    -0.140  -0.143   1.466   0.000
 O1   C1 #2      C2 #3      N2        6   3   2  40     1     178.516     0.002   0.000   2.500   0.000
 O1   C1 #2      N1 #6      H8        6   3   9  27     0      -0.622     0.002   0.000  16.000   0.000
 O1   C4 #5      C3 #4      C2        6   2   2   2     1       0.968     0.001   0.000   1.800   0.000
 O1   C4 #5      C3 #4      C5        6   2   2   3     1    -177.991     0.002   0.000   1.800   0.000
 O1   C4 #5      C6 #10     H6        6   2   2   5     0    -177.629     0.021   0.000  12.000   0.000
 O1   C4 #5      C6 #10     H7        6   2   2   5     0       1.255     0.006   0.000  12.000   0.000
 C1   O1 #1      C4 #5      C3        3   6   2   2     2      -2.366     0.006   0.000   3.600   0.000
 C1   O1 #1      C4 #5      C6        3   6   2   2     0     175.540     0.009  -1.712   2.596  -0.330
 C1   C2 #3      C3 #4      C4        3   2   2   2     0       0.784     0.002   0.000  12.000   0.000
 C1   C2 #3      C3 #4      C5        3   2   2   3     0     179.826     0.000   0.000  12.000   0.000
 C1   C2 #3      N2 #7      H4        3   2  40  28     2     149.463     0.929   0.000   3.600   0.000
 C1   C2 #3      N2 #7      H5        3   2  40  28     2      21.936     0.502   0.000   3.600   0.000
 C2   C1 #2      O1 #1      C4        2   3   6   2     2       2.917     0.014   0.000   5.500   0.000
 C2   C1 #2      N1 #6      H8        2   3   9  27     0    -179.916     0.000   0.000  16.000   0.000
 C2   C3 #4      C4 #5      C6        2   2   2   2     1    -176.708     0.012   0.094   1.621   0.877
 C2   C3 #4      C5 #8      O2        2   2   3   7     1      48.118     1.398   0.362   1.978   0.000
 C2   C3 #4      C5 #8      C7        2   2   3   1     1    -130.912     0.383  -0.325   1.553  -0.487
 C3   C2 #3      C1 #2      N1        2   2   3   9     1     176.955     0.008   0.296   1.514   0.481
 C3   C2 #3      N2 #7      H4        2   2  40  28     0     -29.308     0.625   0.000   3.756  -0.530
 C3   C2 #3      N2 #7      H5        2   2  40  28     0    -156.836     0.409   0.000   3.756  -0.530
 C3   C4 #5      C6 #10     H6        2   2   2   5     0      -0.174     0.000   0.000  12.000   0.000
 C3   C4 #5      C6 #10     H7        2   2   2   5     0     178.709     0.006   0.000  12.000   0.000
 C3   C5 #8      C7 #11     H1        2   3   1   5     2      16.620     0.095   0.000   0.000   0.115
 C3   C5 #8      C7 #11     H2        2   3   1   5     2     135.107     0.098   0.000   0.000   0.115
 C3   C5 #8      C7 #11     H3        2   3   1   5     2    -104.847     0.098   0.000   0.000   0.115
 C4   O1 #1      C1 #2      N1        2   6   3   9     0    -176.471     0.021   0.000   5.500   0.000
 C4   C3 #4      C2 #3      N2        2   2   2  40     0     179.715     0.000   0.000  12.000   0.000
 C4   C3 #4      C5 #8      O2        2   2   3   7     1    -133.028     1.115   0.362   1.978   0.000
 C4   C3 #4      C5 #8      C7        2   2   3   1     1      47.942     0.538  -0.325   1.553  -0.487
 N1   C1 #2      C2 #3      N2        9   3   2  40     1      -2.136     0.003   0.000   2.500   0.000
 N2   C2 #3      C3 #4      C5       40   2   2   3     0      -1.243     0.006   0.000  12.000   0.000
 C5   C3 #4      C4 #5      C6        3   2   2   2     1       4.333     0.010   0.000   1.800   0.000
 O2   C5 #8      C7 #11     H1        7   3   1   5     0    -162.402    -0.052   0.659  -1.407   0.308
 O2   C5 #8      C7 #11     H2        7   3   1   5     0     -43.915    -0.059   0.659  -1.407   0.308
 O2   C5 #8      C7 #11     H3        7   3   1   5     0      76.131    -0.866   0.659  -1.407   0.308

   TOTAL TORSION STRAIN ENERGY =     5.2026


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    28.309     5.897    18.789   -12.892    17.165     5.247

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      C3 #4       3.456    0.068    0.420   -0.352   -0.870  4.015  0.066 
 N1 #6      C4 #5       3.406    0.110    0.496   -0.387   -4.698  4.015  0.066 
 N2 #7      O1 #1       3.647   -0.070    0.099   -0.168   13.744  3.742  0.071 
 N2 #7      C4 #5       3.621   -0.006    0.278   -0.284   -4.683  4.055  0.068 
 N2 #7      N1 #6       2.982    0.690    1.432   -0.742   62.833  3.841  0.072 
 C5 #8      O1 #1       3.743   -0.067    0.081   -0.148   -7.362  3.799  0.067 
 C5 #8      C1 #2       3.641   -0.035    0.209   -0.244   19.545  3.984  0.068 
 C5 #8      N2 #7       3.066    0.641    1.347   -0.706  -35.575  3.938  0.070 
 O2 #9      C1 #2       4.273   -0.045    0.013   -0.058  -25.641  3.776  0.066 
 O2 #9      C2 #3       2.932    0.968    1.760   -0.792   -5.446  3.916  0.061 
 O2 #9      C4 #5       3.592   -0.034    0.180   -0.214   -2.990  3.916  0.061 
 O2 #9      N2 #7       3.108    0.170    0.617   -0.447   53.940  3.717  0.070 
 C6 #10     C1 #2       3.447    0.137    0.547   -0.410  -12.510  4.095  0.067 
 C6 #10     C2 #3       3.558    0.112    0.506   -0.395   -2.369  4.193  0.068 
 C6 #10     N1 #6       4.616   -0.042    0.011   -0.053   18.148  4.015  0.066 
 C6 #10     C5 #8       3.191    0.609    1.284   -0.675  -11.403  4.095  0.067 
 C6 #10     O2 #9       4.204   -0.052    0.024   -0.076   13.349  3.916  0.061 
 C7 #11     C2 #3       3.653   -0.012    0.259   -0.271    0.469  4.075  0.067 
 C7 #11     C4 #5       3.241    0.437    1.025   -0.588    0.354  4.075  0.067 
 C7 #11     N2 #7       4.314   -0.054    0.020   -0.074   -4.178  3.914  0.070 
 C7 #11     C6 #10      3.361    0.221    0.687   -0.465   -1.782  4.075  0.067 
 H1 #12     C2 #3       3.681   -0.024    0.036   -0.060    0.000  3.793  0.025 
 H1 #12     C3 #4       2.644    0.910    1.415   -0.505    0.000  3.793  0.025 
 H1 #12     C4 #5       3.001    0.176    0.401   -0.225    0.000  3.793  0.025 
 H1 #12     O2 #9       3.263   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H1 #12     C6 #10      3.073    0.117    0.309   -0.193    0.000  3.793  0.025 
 H2 #13     C3 #4       3.352    0.004    0.114   -0.110    0.000  3.793  0.025 
 H2 #13     O2 #9       2.617    0.225    0.537   -0.313    0.000  3.280  0.036 
 H3 #14     C3 #4       3.172    0.059    0.216   -0.157    0.000  3.793  0.025 
 H3 #14     C4 #5       3.573   -0.020    0.052   -0.073    0.000  3.793  0.025 
 H3 #14     O2 #9       2.819    0.039    0.233   -0.194    0.000  3.280  0.036 
 H3 #14     C6 #10      3.314    0.012    0.130   -0.118    0.000  3.793  0.025 
 H4 #15     C1 #2       3.314   -0.033    0.031   -0.064   17.343  3.299  0.033 
 H4 #15     C3 #4       2.725    0.183    0.448   -0.265    0.517  3.403  0.031 
 H4 #15     C5 #8       2.833    0.036    0.212   -0.176   22.784  3.299  0.033 
 H4 #15     O2 #9       2.489   -0.019    0.015   -0.034  -29.825  2.443  0.019 
 H5 #16     C1 #2       2.579    0.283    0.607   -0.323   22.191  3.299  0.033 
 H5 #16     C3 #4       3.253   -0.029    0.055   -0.084    0.434  3.403  0.031 
 H5 #16     N1 #6       2.611   -0.017    0.014   -0.031  -42.423  2.561  0.018 
 H6 #17     O1 #1       3.376   -0.035    0.029   -0.064   -2.472  3.325  0.035 
 H6 #17     C3 #4       2.837    0.396    0.717   -0.322    0.186  3.793  0.025 
 H6 #17     C5 #8       3.002    0.088    0.277   -0.190    8.072  3.633  0.027 
 H6 #17     C7 #11      2.854    0.194    0.447   -0.253    1.046  3.599  0.028 
 H6 #17     H1 #12      2.741   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H6 #17     H3 #14      2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H7 #18     O1 #1       2.607    0.291    0.633   -0.342   -3.187  3.325  0.035 
 H7 #18     C1 #2       3.901   -0.024    0.011   -0.034    7.384  3.633  0.027 
 H7 #18     C3 #4       3.454   -0.011    0.079   -0.090    0.154  3.793  0.025 
 H8 #19     O1 #1       2.301   -0.014    0.046   -0.060   -9.605  2.469  0.019 
 H8 #19     C2 #3       3.286   -0.030    0.049   -0.079    3.417  3.403  0.031 
 H8 #19     C4 #5       3.630   -0.027    0.014   -0.041    2.769  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAFKIE

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         1    C8 #8         1
 N1 #9         9    N2 #10        9    N3 #11       10    H2 #12        5
 H3 #13        5    H5 #14        5    H6 #15        5    H71 #16       5
 H72 #17       5    H73 #18       5    H81 #19       5    H82 #20       5
 H83 #21       5    H31 #22      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CR     C8 #8       CR  
 N1 #9       N=N    N2 #10      N=N    N3 #11      NN=N   H2 #12      HC  
 H3 #13      HC     H5 #14      HC     H6 #15      HC     H71 #16     HC  
 H72 #17     HC     H73 #18     HC     H81 #19     HC     H82 #20     HC  
 H83 #21     HC     H31 #22     HNNN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.179    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.143
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.143    C8 #8      0.300
 N1 #9     -0.179    N2 #10    -0.062    N3 #11    -0.608    H2 #12     0.150
 H3 #13     0.150    H5 #14     0.150    H6 #15     0.150    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H31 #22    0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N1 #9      0.000    N2 #10     0.000    N3 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H5 #14     0.000    H6 #15     0.000    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H31 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.68792
 
 Bond Stretching          1.69342
 Angle Bending            1.92355
 Out-of-Plane Bending    -1.44998
 Stretch-Bend             0.03466
 Bond Torsion
     Rotatable Bonds      4.01604
     Ring Bonds           0.06460
     Total Torsion        4.08064
 Nonbonded
     vdW Repulsion       37.78493
     vdW Attraction     -17.74822
     Net vdW             20.03671
 Electrostatic           -7.63109
 
     RMS gradient =  1.35E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.398    1.374    0.024     0.218     5.573
 C1 #1      C6 #6         37   37     0      1.399    1.374    0.025     0.243     5.573
 C1 #1      N1 #9         37    9     1      1.405    1.393    0.012     0.057     5.529
 C2 #2      C3 #3         37   37     0      1.398    1.374    0.024     0.217     5.573
 C2 #2      H2 #12        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #3      C4 #4         37   37     0      1.400    1.374    0.026     0.259     5.573
 C3 #3      H3 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #4      C5 #5         37   37     0      1.400    1.374    0.026     0.255     5.573
 C4 #4      C7 #7         37    1     0      1.500    1.486    0.014     0.069     4.957
 C5 #5      C6 #6         37   37     0      1.398    1.374    0.024     0.213     5.573
 C5 #5      H5 #14        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #6      H6 #15        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #7      H71 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      H72 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #7      H73 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      N3 #11         1   10     0      1.446    1.436    0.010     0.034     4.664
 C8 #8      H81 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #8      H82 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #8      H83 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 N1 #9      N2 #10         9    9     0      1.247    1.243    0.004     0.008     7.256
 N2 #10     N3 #11         9   10     0      1.365    1.347    0.018     0.100     4.480
 N3 #11     H31 #22       10   28     0      1.015    1.015    0.000     0.000     6.663

      TOTAL BOND STRAIN ENERGY =     1.6934


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.932    119.977     -1.045      0.016      0.669
 C2   C1 #1      N1    37   37    9    1     119.956    121.003     -1.047      0.024      0.974
 C6   C1 #1      N1    37   37    9    1     121.074    121.003      0.071      0.000      0.974
 C1   C2 #2      C3    37   37   37    0     120.619    119.977      0.642      0.006      0.669
 C1   C2 #2      H2    37   37    5    0     119.503    120.571     -1.068      0.014      0.563
 C3   C2 #2      H2    37   37    5    0     119.877    120.571     -0.694      0.006      0.563
 C2   C3 #3      C4    37   37   37    0     120.367    119.977      0.390      0.002      0.669
 C2   C3 #3      H3    37   37    5    0     119.221    120.571     -1.350      0.023      0.563
 C4   C3 #3      H3    37   37    5    0     120.412    120.571     -0.159      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     119.101    119.977     -0.876      0.011      0.669
 C3   C4 #4      C7    37   37    1    0     120.430    120.419      0.011      0.000      0.803
 C5   C4 #4      C7    37   37    1    0     120.418    120.419     -0.001      0.000      0.803
 C4   C5 #5      C6    37   37   37    0     120.338    119.977      0.361      0.002      0.669
 C4   C5 #5      H5    37   37    5    0     120.458    120.571     -0.113      0.000      0.563
 C6   C5 #5      H5    37   37    5    0     119.204    120.571     -1.367      0.023      0.563
 C1   C6 #6      C5    37   37   37    0     120.630    119.977      0.653      0.006      0.669
 C1   C6 #6      H6    37   37    5    0     119.440    120.571     -1.131      0.016      0.563
 C5   C6 #6      H6    37   37    5    0     119.929    120.571     -0.642      0.005      0.563
 C4   C7 #7      H71   37    1    5    0     110.895    109.491      1.404      0.027      0.627
 C4   C7 #7      H72   37    1    5    0     109.987    109.491      0.496      0.003      0.627
 C4   C7 #7      H73   37    1    5    0     110.895    109.491      1.404      0.027      0.627
 H71  C7 #7      H72    5    1    5    0     108.879    108.836      0.043      0.000      0.516
 H71  C7 #7      H73    5    1    5    0     107.229    108.836     -1.607      0.030      0.516
 H72  C7 #7      H73    5    1    5    0     108.879    108.836      0.043      0.000      0.516
 N3   C8 #8      H81   10    1    5    0     107.915    107.646      0.269      0.001      0.740
 N3   C8 #8      H82   10    1    5    0     109.373    107.646      1.727      0.048      0.740
 N3   C8 #8      H83   10    1    5    0     110.242    107.646      2.596      0.107      0.740
 H81  C8 #8      H82    5    1    5    0     109.276    108.836      0.440      0.002      0.516
 H81  C8 #8      H83    5    1    5    0     108.935    108.836      0.099      0.000      0.516
 H82  C8 #8      H83    5    1    5    0     111.037    108.836      2.201      0.054      0.516
 C1   N1 #9      N2    37    9    9    1     110.036    108.014      2.022      0.123      1.397
 N1   N2 #10     N3     9    9   10    0     112.894    109.154      3.740      0.453      1.518
 C8   N3 #11     N2     1   10    9    0     121.442    117.005      4.437      0.473      1.132
 C8   N3 #11     H31    1   10   28    0     116.454    120.066     -3.612      0.162      0.552
 N2   N3 #11     H31    9   10   28    0     110.602    114.501     -3.899      0.257      0.751

     TOTAL ANGLE STRAIN ENERGY =     1.9236


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.932     -1.045      0.024      0.026     -0.411
 C6   C1 #1      C2    37   37   37    0     118.932     -1.045      0.025      0.027     -0.411
 C2   C1 #1      N1    37   37    9    1     119.956     -1.047      0.024     -0.019      0.300
 N1   C1 #1      C2     9   37   37    1     119.956     -1.047      0.012     -0.010      0.300
 C6   C1 #1      N1    37   37    9    1     121.074      0.071      0.025      0.001      0.300
 N1   C1 #1      C6     9   37   37    1     121.074      0.071      0.012      0.001      0.300
 C1   C2 #2      C3    37   37   37    0     120.619      0.642      0.024     -0.016     -0.411
 C3   C2 #2      C1    37   37   37    0     120.619      0.642      0.024     -0.016     -0.411
 C1   C2 #2      H2    37   37    5    0     119.503     -1.068      0.024     -0.016      0.250
 H2   C2 #2      C1     5   37   37    0     119.503     -1.068      0.003     -0.002      0.279
 C3   C2 #2      H2    37   37    5    0     119.877     -0.694      0.024     -0.010      0.250
 H2   C2 #2      C3     5   37   37    0     119.877     -0.694      0.003     -0.001      0.279
 C2   C3 #3      C4    37   37   37    0     120.367      0.390      0.024     -0.010     -0.411
 C4   C3 #3      C2    37   37   37    0     120.367      0.390      0.026     -0.010     -0.411
 C2   C3 #3      H3    37   37    5    0     119.221     -1.350      0.024     -0.020      0.250
 H3   C3 #3      C2     5   37   37    0     119.221     -1.350      0.004     -0.003      0.279
 C4   C3 #3      H3    37   37    5    0     120.412     -0.159      0.026     -0.003      0.250
 H3   C3 #3      C4     5   37   37    0     120.412     -0.159      0.004      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     119.101     -0.876      0.026      0.024     -0.411
 C5   C4 #4      C3    37   37   37    0     119.101     -0.876      0.026      0.023     -0.411
 C3   C4 #4      C7    37   37    1    0     120.430      0.011      0.026      0.000      0.311
 C7   C4 #4      C3     1   37   37    0     120.430      0.011      0.014      0.000      0.485
 C5   C4 #4      C7    37   37    1    0     120.418     -0.001      0.026      0.000      0.311
 C7   C4 #4      C5     1   37   37    0     120.418     -0.001      0.014      0.000      0.485
 C4   C5 #5      C6    37   37   37    0     120.338      0.361      0.026     -0.010     -0.411
 C6   C5 #5      C4    37   37   37    0     120.338      0.361      0.024     -0.009     -0.411
 C4   C5 #5      H5    37   37    5    0     120.458     -0.113      0.026     -0.002      0.250
 H5   C5 #5      C4     5   37   37    0     120.458     -0.113      0.004      0.000      0.279
 C6   C5 #5      H5    37   37    5    0     119.204     -1.367      0.024     -0.020      0.250
 H5   C5 #5      C6     5   37   37    0     119.204     -1.367      0.004     -0.003      0.279
 C1   C6 #6      C5    37   37   37    0     120.630      0.653      0.025     -0.017     -0.411
 C5   C6 #6      C1    37   37   37    0     120.630      0.653      0.024     -0.016     -0.411
 C1   C6 #6      H6    37   37    5    0     119.440     -1.131      0.025     -0.018      0.250
 H6   C6 #6      C1     5   37   37    0     119.440     -1.131      0.003     -0.002      0.279
 C5   C6 #6      H6    37   37    5    0     119.929     -0.642      0.024     -0.010      0.250
 H6   C6 #6      C5     5   37   37    0     119.929     -0.642      0.003     -0.001      0.279
 C4   C7 #7      H71   37    1    5    0     110.895      1.404      0.014      0.014      0.287
 H71  C7 #7      C4     5    1   37    0     110.895      1.404      0.002      0.001      0.074
 C4   C7 #7      H72   37    1    5    0     109.987      0.496      0.014      0.005      0.287
 H72  C7 #7      C4     5    1   37    0     109.987      0.496      0.001      0.000      0.074
 C4   C7 #7      H73   37    1    5    0     110.895      1.404      0.014      0.014      0.287
 H73  C7 #7      C4     5    1   37    0     110.895      1.404      0.002      0.001      0.074
 H71  C7 #7      H72    5    1    5    0     108.879      0.043      0.002      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     108.879      0.043      0.001      0.000      0.115
 H71  C7 #7      H73    5    1    5    0     107.229     -1.607      0.002     -0.001      0.115
 H73  C7 #7      H71    5    1    5    0     107.229     -1.607      0.002     -0.001      0.115
 H72  C7 #7      H73    5    1    5    0     108.879      0.043      0.001      0.000      0.115
 H73  C7 #7      H72    5    1    5    0     108.879      0.043      0.002      0.000      0.115
 N3   C8 #8      H81   10    1    5    0     107.915      0.269      0.010      0.002      0.261
 H81  C8 #8      N3     5    1   10    0     107.915      0.269      0.000      0.000      0.043
 N3   C8 #8      H82   10    1    5    0     109.373      1.727      0.010      0.012      0.261
 H82  C8 #8      N3     5    1   10    0     109.373      1.727      0.000      0.000      0.043
 N3   C8 #8      H83   10    1    5    0     110.242      2.596      0.010      0.017      0.261
 H83  C8 #8      N3     5    1   10    0     110.242      2.596      0.000      0.000      0.043
 H81  C8 #8      H82    5    1    5    0     109.276      0.440      0.000      0.000      0.115
 H82  C8 #8      H81    5    1    5    0     109.276      0.440      0.000      0.000      0.115
 H81  C8 #8      H83    5    1    5    0     108.935      0.099      0.000      0.000      0.115
 H83  C8 #8      H81    5    1    5    0     108.935      0.099      0.000      0.000      0.115
 H82  C8 #8      H83    5    1    5    0     111.037      2.201      0.000      0.000      0.115
 H83  C8 #8      H82    5    1    5    0     111.037      2.201      0.000      0.000      0.115
 C1   N1 #9      N2    37    9    9    2     110.036      2.022      0.012      0.018      0.300
 N2   N1 #9      C1     9    9   37    2     110.036      2.022      0.004      0.006      0.300
 N1   N2 #10     N3     9    9   10    0     112.894      3.740      0.004      0.011      0.300
 N3   N2 #10     N1    10    9    9    0     112.894      3.740      0.018      0.050      0.300
 C8   N3 #11     N2     1   10    9    0     121.442      4.437      0.010      0.034      0.300
 N2   N3 #11     C8     9   10    1    0     121.442      4.437      0.018      0.060      0.300
 C8   N3 #11     H31    1   10   28    0     116.454     -3.612      0.010     -0.014      0.155
 H31  N3 #11     C8    28   10    1    0     116.454     -3.612      0.000      0.000     -0.051
 N2   N3 #11     H31    9   10   28    0     110.602     -3.899      0.018     -0.053      0.300
 H31  N3 #11     N2    28   10    9    0     110.602     -3.899      0.000      0.000      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0347


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N1 #9         37 37 37  9         1.918       0.003      0.035
 C2   C1   N1   C6 #6         37 37  9 37        -1.937       0.003      0.035
 C6   C1   N1   C2 #2         37 37  9 37         1.960       0.003      0.035
 C1   C2   C3   H2 #12        37 37 37  5         0.343       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37        -0.339       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37         0.340       0.000      0.015
 C2   C3   C4   H3 #13        37 37 37  5        -0.124       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37         0.122       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37        -0.124       0.000      0.015
 C3   C4   C5   C7 #7         37 37 37  1         2.224       0.004      0.040
 C3   C4   C7   C5 #5         37 37  1 37        -2.254       0.004      0.040
 C5   C4   C7   C3 #3         37 37  1 37         2.254       0.004      0.040
 C4   C5   C6   H5 #14        37 37 37  5        -0.135       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.136       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37        -0.134       0.000      0.015
 C1   C6   C5   H6 #15        37 37 37  5        -0.269       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37         0.265       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37        -0.267       0.000      0.015
 C8   N3   N2   H31 #22        1 10  9 28       -35.220      -0.544     -0.020
 C8   N3   H31  N2 #10         1 10 28  9        33.338      -0.487     -0.020
 N2   N3   H31  C8 #8          9 10 28  1       -31.712      -0.441     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.4500


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.942     0.002   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0    -179.200     0.001   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.940     0.002   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     179.216     0.001   0.000   7.000   0.000
 C1   N1 #9      N2 #10     N3       37   9   9  10     0    -179.333     0.002   0.000  12.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       0.803     0.001   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0    -179.505     0.001   0.000   7.000   0.000
 C2   C1 #1      N1 #9      N2       37  37   9   9     1    -105.085     1.678   0.000   1.800   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -1.052     0.002   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C7       37  37  37   1     0    -178.472     0.005   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -0.804     0.001   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N1       37  37  37   9     0    -178.590     0.004   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       1.050     0.002   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -179.107     0.002   0.000   7.000   0.000
 C3   C4 #4      C7 #7      H71      37  37   1   5     0     -31.790     0.061   0.000  -0.420   0.391
 C3   C4 #4      C7 #7      H72      37  37   1   5     0      88.701    -0.238   0.000  -0.420   0.391
 C3   C4 #4      C7 #7      H73      37  37   1   5     0    -150.809     0.087   0.000  -0.420   0.391
 C4   C3 #3      C2 #2      H2       37  37  37   5     0    -179.453     0.001   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.370     0.001   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0     179.092     0.002   0.000   7.000   0.000
 C5   C4 #4      C7 #7      H71      37  37   1   5     0     150.824     0.087   0.000  -0.420   0.391
 C5   C4 #4      C7 #7      H72      37  37   1   5     0     -88.685    -0.238   0.000  -0.420   0.391
 C5   C4 #4      C7 #7      H73      37  37   1   5     0      31.805     0.060   0.000  -0.420   0.391
 C5   C6 #6      C1 #1      N1       37  37  37   9     0     178.564     0.004   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0     179.590     0.000   0.000   7.000   0.000
 C6   C1 #1      N1 #9      N2       37  37   9   9     1      77.177     1.711   0.000   1.800   0.000
 C6   C5 #5      C4 #4      C7       37  37  37   1     0     178.471     0.005   0.000   7.000   0.000
 C7   C4 #4      C3 #3      H3        1  37  37   5     0       1.671     0.006   0.000   7.000   0.000
 C7   C4 #4      C5 #5      H5        1  37  37   5     0      -1.686     0.006   0.000   7.000   0.000
 C8   N3 #11     N2 #10     N1        1  10   9   9     0     -27.851     1.310   0.000   6.000   0.000
 N1   C1 #1      C2 #2      H2        9  37  37   5     0       1.803     0.007   0.000   7.000   0.000
 N1   C1 #1      C6 #6      H6        9  37  37   5     0      -1.745     0.006   0.000   7.000   0.000
 N1   N2 #10     N3 #11     H31       9   9  10  28     0    -169.818     0.187   0.000   6.000   0.000
 N2   N3 #11     C8 #8      H81       9  10   1   5     0    -178.182     0.001   0.000   0.000   0.300
 N2   N3 #11     C8 #8      H82       9  10   1   5     0     -59.402     0.000   0.000   0.000   0.300
 N2   N3 #11     C8 #8      H83       9  10   1   5     0      62.957     0.002   0.000   0.000   0.300
 H2   C2 #2      C3 #3      H3        5  37  37   5     0       0.405     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.475     0.000   0.000   7.000   0.000
 H81  C8 #8      N3 #11     H31       5   1  10  28     0     -38.285    -0.470  -0.616   0.000   0.274
 H82  C8 #8      N3 #11     H31       5   1  10  28     0      80.495    -0.287  -0.616   0.000   0.274
 H83  C8 #8      N3 #11     H31       5   1  10  28     0    -157.146     0.063  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     4.0806


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.422    20.037    37.785   -17.748    -7.631     4.016

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.818    3.656    5.415   -1.759   -2.231  4.193  0.068 
 C5 #5      C2 #2       2.788    4.058    5.940   -1.882    1.975  4.193  0.068 
 C6 #6      C3 #3       2.787    4.070    5.955   -1.885    1.975  4.193  0.068 
 C7 #7      C1 #1       4.317   -0.060    0.032   -0.091    1.953  4.075  0.067 
 C7 #7      C2 #2       3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C7 #7      C6 #6       3.802   -0.050    0.159   -0.209   -1.392  4.075  0.067 
 C8 #8      C1 #1       4.051   -0.067    0.072   -0.138    4.350  4.075  0.067 
 N1 #9      C3 #3       3.710   -0.043    0.179   -0.222    1.779  4.015  0.066 
 N1 #9      C4 #4       4.222   -0.061    0.035   -0.095    1.996  4.015  0.066 
 N1 #9      C5 #5       3.719   -0.045    0.174   -0.219    1.774  4.015  0.066 
 N1 #9      C8 #8       2.668    2.857    4.378   -1.520   -4.922  3.867  0.069 
 N2 #10     C2 #2       3.159    0.519    1.148   -0.628    0.722  4.015  0.066 
 N2 #10     C3 #3       4.373   -0.054    0.022   -0.076    0.698  4.015  0.066 
 N2 #10     C5 #5       4.225   -0.061    0.034   -0.095    0.722  4.015  0.066 
 N2 #10     C6 #6       2.952    1.334    2.306   -0.972    0.772  4.015  0.066 
 N3 #11     C1 #1       3.428    0.125    0.530   -0.405   -7.796  4.055  0.068 
 N3 #11     C2 #2       4.356   -0.058    0.027   -0.085    6.874  4.055  0.068 
 N3 #11     C6 #6       4.199   -0.065    0.043   -0.108    7.129  4.055  0.068 
 H2 #12     C4 #4       3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H2 #12     C5 #5       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H2 #12     C6 #6       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #12     N1 #9       2.649    0.412    0.783   -0.371   -2.478  3.489  0.031 
 H2 #12     N2 #10      3.337   -0.029    0.055   -0.083   -0.912  3.489  0.031 
 H3 #13     C1 #1       3.407   -0.005    0.094   -0.099    1.935  3.793  0.025 
 H3 #13     C5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #13     C6 #6       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H3 #13     C7 #7       2.734    0.368    0.702   -0.333    1.926  3.599  0.028 
 H3 #13     H2 #12      2.470    0.060    0.202   -0.143    2.224  2.970  0.022 
 H5 #14     C1 #1       3.408   -0.005    0.093   -0.099    1.934  3.793  0.025 
 H5 #14     C2 #2       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #14     C3 #3       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #14     C7 #7       2.734    0.368    0.701   -0.333    1.925  3.599  0.028 
 H6 #15     C2 #2       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H6 #15     C3 #3       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #15     C4 #4       3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H6 #15     N1 #9       2.671    0.366    0.718   -0.352   -2.457  3.489  0.031 
 H6 #15     N2 #10      2.978    0.042    0.217   -0.174   -1.020  3.489  0.031 
 H6 #15     H5 #14      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H71 #16    C2 #2       4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H71 #16    C3 #3       2.676    0.796    1.263   -0.467    0.000  3.793  0.025 
 H71 #16    C5 #5       3.379   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H71 #16    H3 #13      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H72 #17    C3 #3       3.022    0.157    0.371   -0.215    0.000  3.793  0.025 
 H72 #17    C5 #5       3.022    0.157    0.372   -0.215    0.000  3.793  0.025 
 H72 #17    H3 #13      3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H72 #17    H5 #14      3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H73 #18    C3 #3       3.379   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H73 #18    C5 #5       2.676    0.797    1.264   -0.467    0.000  3.793  0.025 
 H73 #18    C6 #6       4.051   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H73 #18    H5 #14      2.491    0.048    0.184   -0.135    0.000  2.970  0.022 
 H81 #19    N1 #9       3.711   -0.028    0.014   -0.042    0.000  3.489  0.031 
 H81 #19    N2 #10      3.329   -0.028    0.056   -0.085    0.000  3.489  0.031 
 H82 #20    N1 #9       2.859    0.118    0.346   -0.227    0.000  3.489  0.031 
 H82 #20    N2 #10      2.748    0.240    0.533   -0.293    0.000  3.489  0.031 
 H83 #21    C1 #1       3.922   -0.024    0.016   -0.039    0.000  3.793  0.025 
 H83 #21    N1 #9       2.556    0.652    1.118   -0.466    0.000  3.489  0.031 
 H83 #21    N2 #10      2.785    0.193    0.462   -0.269    0.000  3.489  0.031 
 H31 #22    H81 #19     2.327    0.055    0.193   -0.138    0.000  2.792  0.021 
 H31 #22    H82 #20     2.587   -0.014    0.055   -0.070    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAFPUV

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2        32    O3 #3        32    N1 #4        65
 N2 #5        65    N3 #6        45    N4 #7        40    C1 #8        64
 C2 #9        64    H1 #10       28    H2 #11       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       O2N    O3 #3       O2N    N1 #4       N5A 
 N2 #5       N5A    N3 #6       NO2    N4 #7       NC=N   C1 #8       C5B 
 C2 #9       C5B    H1 #10      HNCN   H2 #11      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1      0.242    O2 #2     -0.520    O3 #3     -0.520    N1 #4     -0.410
 N2 #5     -0.410    N3 #6      0.961    N4 #7     -0.883    C1 #8      0.368
 C2 #9      0.372    H1 #10     0.400    H2 #11     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    H1 #10     0.000    H2 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.94967
 
 Bond Stretching          0.24327
 Angle Bending            6.18961
 Out-of-Plane Bending    -0.23658
 Stretch-Bend             0.17019
 Bond Torsion
     Rotatable Bonds      0.94341
     Ring Bonds           0.00820
     Total Torsion        0.95162
 Nonbonded
     vdW Repulsion       10.21330
     vdW Attraction      -5.93380
     Net vdW              4.27950
 Electrostatic           20.35206
 
     RMS gradient =  2.39E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #4         59   65     0      1.395    1.388    0.007     0.016     4.756
 O1 #1      N2 #5         59   65     0      1.392    1.388    0.004     0.006     4.756
 O2 #2      N3 #6         32   45     0      1.242    1.233    0.009     0.052     9.420
 O3 #3      N3 #6         32   45     0      1.239    1.233    0.006     0.026     9.420
 N1 #4      C1 #8         65   64     0      1.337    1.335    0.002     0.002     8.258
 N2 #5      C2 #9         65   64     0      1.334    1.335   -0.001     0.001     8.258
 N3 #6      C1 #8         45   64     0      1.429    1.413    0.016     0.094     5.076
 N4 #7      C2 #9         40   64     0      1.350    1.351   -0.001     0.001     6.644
 N4 #7      H1 #10        40   28     0      1.016    1.018   -0.002     0.002     6.576
 N4 #7      H2 #11        40   28     0      1.019    1.018    0.001     0.001     6.576
 C1 #8      C2 #9         64   64     0      1.406    1.418   -0.012     0.043     4.313

      TOTAL BOND STRAIN ENERGY =     0.2433


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   65    0     111.401    107.683      3.718      0.518      1.754
 O1   N1 #4      C1    59   65   64    0     103.735    103.452      0.283      0.003      1.788
 O1   N2 #5      C2    59   65   64    0     105.635    103.452      2.183      0.184      1.788
 O2   N3 #6      O3    32   45   32    0     124.926    128.036     -3.110      0.318      1.467
 O2   N3 #6      C1    32   45   64    0     116.507    116.908     -0.401      0.005      1.330
 O3   N3 #6      C1    32   45   64    0     118.567    116.908      1.659      0.079      1.330
 C2   N4 #7      H1    64   40   28    0     118.905    117.057      1.848      0.049      0.659
 C2   N4 #7      H2    64   40   28    0     121.678    117.057      4.621      0.299      0.659
 H1   N4 #7      H2    28   40   28    0     114.144    109.160      4.984      0.294      0.560
 N1   C1 #8      N3    65   64   45    0     118.789    110.521      8.268      1.802      1.276
 N1   C1 #8      C2    65   64   64    0     110.993    113.570     -2.577      0.136      0.916
 N3   C1 #8      C2    45   64   64    0     130.211    123.014      7.197      0.993      0.921
 N2   C2 #9      N4    65   64   40    0     123.886    129.125     -5.239      0.597      0.958
 N2   C2 #9      C1    65   64   64    0     108.235    113.570     -5.335      0.593      0.916
 N4   C2 #9      C1    40   64   64    0     127.879    123.853      4.026      0.320      0.928

     TOTAL ANGLE STRAIN ENERGY =     6.1896


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   65    0     111.401      3.718      0.007      0.019      0.300
 N2   O1 #1      N1    65   59   65    0     111.401      3.718      0.004      0.012      0.300
 O1   N1 #4      C1    59   65   64    0     103.735      0.283      0.007      0.006      1.177
 C1   N1 #4      O1    64   65   59    0     103.735      0.283      0.002      0.001      0.594
 O1   N2 #5      C2    59   65   64    0     105.635      2.183      0.004      0.028      1.177
 C2   N2 #5      O1    64   65   59    0     105.635      2.183     -0.001     -0.005      0.594
 O2   N3 #6      O3    32   45   32    0     124.926     -3.110      0.009     -0.021      0.300
 O3   N3 #6      O2    32   45   32    0     124.926     -3.110      0.006     -0.015      0.300
 O2   N3 #6      C1    32   45   64    0     116.507     -0.401      0.009     -0.003      0.300
 C1   N3 #6      O2    64   45   32    0     116.507     -0.401      0.016     -0.005      0.300
 O3   N3 #6      C1    32   45   64    0     118.567      1.659      0.006      0.008      0.300
 C1   N3 #6      O3    64   45   32    0     118.567      1.659      0.016      0.020      0.300
 C2   N4 #7      H1    64   40   28    0     118.905      1.848     -0.001     -0.002      0.300
 H1   N4 #7      C2    28   40   64    0     118.905      1.848     -0.002     -0.001      0.100
 C2   N4 #7      H2    64   40   28    0     121.678      4.621     -0.001     -0.004      0.300
 H2   N4 #7      C2    28   40   64    0     121.678      4.621      0.001      0.001      0.100
 H1   N4 #7      H2    28   40   28    0     114.144      4.984     -0.002     -0.002      0.094
 H2   N4 #7      H1    28   40   28    0     114.144      4.984      0.001      0.001      0.094
 N1   C1 #8      N3    65   64   45    0     118.789      8.268      0.002      0.010      0.300
 N3   C1 #8      N1    45   64   65    0     118.789      8.268      0.016      0.101      0.300
 N1   C1 #8      C2    65   64   64    0     110.993     -2.577      0.002     -0.004      0.403
 C2   C1 #8      N1    64   64   65    0     110.993     -2.577     -0.012      0.006      0.079
 N3   C1 #8      C2    45   64   64    0     130.211      7.197      0.016      0.088      0.300
 C2   C1 #8      N3    64   64   45    0     130.211      7.197     -0.012     -0.063      0.300
 N2   C2 #9      N4    65   64   40    0     123.886     -5.239     -0.001      0.005      0.300
 N4   C2 #9      N2    40   64   65    0     123.886     -5.239     -0.001      0.005      0.300
 N2   C2 #9      C1    65   64   64    0     108.235     -5.335     -0.001      0.007      0.403
 C1   C2 #9      N2    64   64   65    0     108.235     -5.335     -0.012      0.012      0.079
 N4   C2 #9      C1    40   64   64    0     127.879      4.026     -0.001     -0.003      0.300
 C1   C2 #9      N4    64   64   40    0     127.879      4.026     -0.012     -0.035      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1702


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   N3   O3   C1 #8         32 45 32 64         0.158       0.000      0.150
 O2   N3   C1   O3 #3         32 45 64 32        -0.145       0.000      0.150
 O3   N3   C1   O2 #2         32 45 64 32         0.147       0.000      0.150
 C2   N4   H1   H2 #11        64 40 28 28        22.856      -0.080     -0.007
 C2   N4   H2   H1 #10        64 40 28 28       -23.550      -0.085     -0.007
 H1   N4   H2   C2 #9         28 40 28 64        21.877      -0.073     -0.007
 N1   C1   N3   C2 #9         65 64 45 64        -0.818       0.001      0.040
 N1   C1   C2   N3 #6         65 64 64 45         0.768       0.001      0.040
 N3   C1   C2   N1 #4         45 64 64 65        -0.939       0.001      0.040
 N2   C2   N4   C1 #8         65 64 40 64        -0.115       0.000      0.040
 N2   C2   C1   N4 #7         65 64 64 40         0.100       0.000      0.040
 N4   C2   C1   N2 #5         40 64 64 65        -0.121       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2366


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #4      C1 #8      N3       59  65  64  45     0    -179.291     0.001   0.000   7.000   0.000
 O1   N1 #4      C1 #8      C2       59  65  64  64     0      -0.168     0.000   0.000   7.000   0.000
 O1   N2 #5      C2 #9      N4       59  65  64  40     0    -179.577     0.000   0.000   7.000   0.000
 O1   N2 #5      C2 #9      C1       59  65  64  64     0       0.302     0.000   0.000   7.000   0.000
 O2   N3 #6      C1 #8      N1       32  45  64  65     0     171.194     0.042   0.000   1.800   0.000
 O2   N3 #6      C1 #8      C2       32  45  64  64     0      -7.734     0.033   0.000   1.800   0.000
 O3   N3 #6      C1 #8      N1       32  45  64  65     0      -8.641     0.041   0.000   1.800   0.000
 O3   N3 #6      C1 #8      C2       32  45  64  64     0     172.430     0.031   0.000   1.800   0.000
 N1   O1 #1      N2 #5      C2       65  59  65  64     0      -0.424     0.000   0.000   7.000   0.000
 N1   C1 #8      C2 #9      N2       65  64  64  65     0      -0.087     0.000   0.000   7.000   0.000
 N1   C1 #8      C2 #9      N4       65  64  64  40     0     179.786     0.000   0.000   7.000   0.000
 N2   O1 #1      N1 #4      C1       65  59  65  64     0       0.364     0.000   0.000   7.000   0.000
 N2   C2 #9      N4 #7      H1       65  64  40  28     0     -12.761     0.176   0.000   3.600   0.000
 N2   C2 #9      N4 #7      H2       65  64  40  28     0    -165.605     0.222   0.000   3.600   0.000
 N2   C2 #9      C1 #8      N3       65  64  64  45     0     178.907     0.003   0.000   7.000   0.000
 N3   C1 #8      C2 #9      N4       45  64  64  40     0      -1.220     0.003   0.000   7.000   0.000
 C1   C2 #9      N4 #7      H1       64  64  40  28     0     167.385     0.172   0.000   3.600   0.000
 C1   C2 #9      N4 #7      H2       64  64  40  28     0      14.540     0.227   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =     0.9516


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.575     4.280    10.213    -5.934    20.352     0.943

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       4.025   -0.052    0.015   -0.068  -10.245  3.559  0.076 
 N1 #4      O2 #2       3.476   -0.046    0.198   -0.244   15.048  3.767  0.072 
 N1 #4      O3 #3       2.672    2.202    3.528   -1.326   19.491  3.767  0.072 
 N2 #5      O2 #2       4.163   -0.055    0.020   -0.075   16.791  3.767  0.072 
 N3 #6      O1 #1       3.514   -0.043    0.182   -0.225   16.236  3.805  0.067 
 N3 #6      N2 #5       3.620   -0.036    0.222   -0.259  -26.720  3.962  0.072 
 N4 #7      O1 #1       3.481   -0.055    0.160   -0.215  -15.060  3.717  0.070 
 N4 #7      O2 #2       2.921    0.706    1.457   -0.751   51.326  3.767  0.072 
 N4 #7      O3 #3       4.371   -0.044    0.010   -0.054   34.485  3.767  0.072 
 N4 #7      N1 #4       3.566   -0.040    0.214   -0.254   24.916  3.890  0.072 
 N4 #7      N3 #6       3.158    0.454    1.079   -0.625  -65.877  3.962  0.072 
 C2 #9      O2 #2       2.895    1.361    2.329   -0.967  -16.348  3.955  0.064 
 C2 #9      O3 #3       3.639   -0.038    0.183   -0.222  -13.054  3.955  0.064 
 H1 #10     N2 #5       2.603   -0.017    0.017   -0.034  -15.384  2.602  0.017 
 H1 #10     C1 #8       3.356   -0.031    0.037   -0.069   10.757  3.403  0.031 
 H2 #11     O2 #2       2.351   -0.016    0.039   -0.055  -28.768  2.494  0.019 
 H2 #11     N3 #6       2.974   -0.005    0.133   -0.138   42.214  3.321  0.034 
 H2 #11     C1 #8       2.770    0.136    0.374   -0.238   12.991  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAGTUA
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    O1 #3         6    O2 #4        32
 O3 #5         6    O4 #6        32    O5 #7        32    O6 #8        32
 N1 #9        43    N2 #10       43    C1 #11        1    C2 #12        1
 C3 #13        1    C4 #14        1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   S2 #2       SO2N   O1 #3       OR     O2 #4       O2S 
 O3 #5       OR     O4 #6       O2S    O5 #7       O2S    O6 #8       O2S 
 N1 #9       NSO2   N2 #10      NSO2   C1 #11      CR     C2 #12      CR  
 C3 #13      CR     C4 #14      CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    S2 #2      1.333    O1 #3     -0.197    O2 #4     -0.650
 O3 #5     -0.197    O4 #6     -0.650    O5 #7     -0.650    O6 #8     -0.650
 N1 #9     -0.221    N2 #10    -0.221    C1 #11     0.105    C2 #12     0.105
 C3 #13     0.280    C4 #14     0.280    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    O5 #7      0.000    O6 #8      0.000
 N1 #9      0.000    N2 #10     0.000    C1 #11     0.000    C2 #12     0.000
 C3 #13     0.000    C4 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.93412
 
 Bond Stretching          1.28865
 Angle Bending            3.90171
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.59293
 Bond Torsion
     Rotatable Bonds      4.82045
     Ring Bonds           0.00000
     Total Torsion        4.82045
 Nonbonded
     vdW Repulsion       34.57263
     vdW Attraction     -25.46165
     Net vdW              9.11098
 Electrostatic           45.21939
 
     RMS gradient =  2.15E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O4 #6         18   32     0      1.452    1.450    0.002     0.002    10.748
 S1 #1      O5 #7         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      N2 #10        18   43     0      1.750    1.710    0.040     0.346     3.301
 S1 #1      C1 #11        18    1     0      1.784    1.772    0.012     0.033     3.258
 S2 #2      O2 #4         18   32     0      1.452    1.450    0.002     0.002    10.748
 S2 #2      O6 #8         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S2 #2      N1 #9         18   43     0      1.750    1.710    0.040     0.347     3.301
 S2 #2      C2 #12        18    1     0      1.784    1.772    0.012     0.033     3.258
 O1 #3      N1 #9          6   43     0      1.447    1.426    0.021     0.120     3.937
 O1 #3      C3 #13         6    1     0      1.425    1.418    0.007     0.016     5.047
 O3 #5      N2 #10         6   43     0      1.447    1.426    0.021     0.119     3.937
 O3 #5      C4 #14         6    1     0      1.425    1.418    0.007     0.016     5.047
 N1 #9      N2 #10        43   43     0      1.390    1.361    0.029     0.242     4.211
 C1 #11     H1 #15         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C1 #11     H2 #16         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C1 #11     H3 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #12     H4 #18         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C2 #12     H5 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #12     H6 #20         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C3 #13     H7 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #13     H8 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #13     H9 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #14     H10 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #14     H11 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #14     H12 #26        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.2887


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O4   S1 #1      O5    32   18   32    0     120.900    120.924     -0.024      0.000      1.569
 O4   S1 #1      N2    32   18   43    0     108.092    108.548     -0.456      0.007      1.569
 O4   S1 #1      C1    32   18    1    0     107.410    107.066      0.344      0.004      1.446
 O5   S1 #1      N2    32   18   43    0     110.445    108.548      1.897      0.122      1.569
 O5   S1 #1      C1    32   18    1    0     106.548    107.066     -0.518      0.009      1.446
 N2   S1 #1      C1    43   18    1    0     101.699     98.014      3.685      0.420      1.449
 O2   S2 #2      O6    32   18   32    0     120.901    120.924     -0.023      0.000      1.569
 O2   S2 #2      N1    32   18   43    0     108.093    108.548     -0.455      0.007      1.569
 O2   S2 #2      C2    32   18    1    0     107.410    107.066      0.344      0.004      1.446
 O6   S2 #2      N1    32   18   43    0     110.443    108.548      1.895      0.122      1.569
 O6   S2 #2      C2    32   18    1    0     106.549    107.066     -0.517      0.009      1.446
 N1   S2 #2      C2    43   18    1    0     101.698     98.014      3.684      0.420      1.449
 N1   O1 #3      C3    43    6    1    0     108.020    105.462      2.558      0.231      1.642
 N2   O3 #5      C4    43    6    1    0     108.021    105.462      2.559      0.232      1.642
 S2   N1 #9      O1    18   43    6    0     106.341    104.311      2.030      0.149      1.673
 S2   N1 #9      N2    18   43   43    0     111.381    109.036      2.345      0.163      1.379
 O1   N1 #9      N2     6   43   43    0     111.865    108.652      3.213      0.355      1.603
 S1   N2 #10     O3    18   43    6    0     106.342    104.311      2.031      0.149      1.673
 S1   N2 #10     N1    18   43   43    0     111.380    109.036      2.344      0.163      1.379
 O3   N2 #10     N1     6   43   43    0     111.866    108.652      3.214      0.355      1.603
 S1   C1 #11     H1    18    1    5    0     109.350    106.855      2.495      0.089      0.663
 S1   C1 #11     H2    18    1    5    0     109.955    106.855      3.100      0.137      0.663
 S1   C1 #11     H3    18    1    5    0     107.473    106.855      0.618      0.006      0.663
 H1   C1 #11     H2     5    1    5    0     111.500    108.836      2.664      0.079      0.516
 H1   C1 #11     H3     5    1    5    0     109.302    108.836      0.466      0.002      0.516
 H2   C1 #11     H3     5    1    5    0     109.170    108.836      0.334      0.001      0.516
 S2   C2 #12     H4    18    1    5    0     109.351    106.855      2.496      0.089      0.663
 S2   C2 #12     H5    18    1    5    0     107.471    106.855      0.616      0.005      0.663
 S2   C2 #12     H6    18    1    5    0     109.956    106.855      3.101      0.137      0.663
 H4   C2 #12     H5     5    1    5    0     109.298    108.836      0.462      0.002      0.516
 H4   C2 #12     H6     5    1    5    0     111.506    108.836      2.670      0.079      0.516
 H5   C2 #12     H6     5    1    5    0     109.169    108.836      0.333      0.001      0.516
 O1   C3 #13     H7     6    1    5    0     108.179    108.577     -0.398      0.003      0.781
 O1   C3 #13     H8     6    1    5    0     110.151    108.577      1.574      0.042      0.781
 O1   C3 #13     H9     6    1    5    0     111.147    108.577      2.570      0.111      0.781
 H7   C3 #13     H8     5    1    5    0     108.550    108.836     -0.286      0.001      0.516
 H7   C3 #13     H9     5    1    5    0     108.582    108.836     -0.254      0.001      0.516
 H8   C3 #13     H9     5    1    5    0     110.158    108.836      1.322      0.020      0.516
 O3   C4 #14     H10    6    1    5    0     108.180    108.577     -0.397      0.003      0.781
 O3   C4 #14     H11    6    1    5    0     110.152    108.577      1.575      0.042      0.781
 O3   C4 #14     H12    6    1    5    0     111.141    108.577      2.564      0.111      0.781
 H10  C4 #14     H11    5    1    5    0     108.551    108.836     -0.285      0.001      0.516
 H10  C4 #14     H12    5    1    5    0     108.584    108.836     -0.252      0.001      0.516
 H11  C4 #14     H12    5    1    5    0     110.158    108.836      1.322      0.020      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9017


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O4   S1 #1      O5    32   18   32    0     120.900     -0.024      0.002      0.000      0.404
 O5   S1 #1      O4    32   18   32    0     120.900     -0.024     -0.002      0.000      0.404
 O4   S1 #1      N2    32   18   43    0     108.092     -0.456      0.002     -0.001      0.384
 N2   S1 #1      O4    43   18   32    0     108.092     -0.456      0.040     -0.013      0.281
 O4   S1 #1      C1    32   18    1    0     107.410      0.344      0.002      0.001      0.390
 C1   S1 #1      O4     1   18   32    0     107.410      0.344      0.012     -0.001     -0.091
 O5   S1 #1      N2    32   18   43    0     110.445      1.897     -0.002     -0.004      0.384
 N2   S1 #1      O5    43   18   32    0     110.445      1.897      0.040      0.053      0.281
 O5   S1 #1      C1    32   18    1    0     106.548     -0.518     -0.002      0.001      0.390
 C1   S1 #1      O5     1   18   32    0     106.548     -0.518      0.012      0.001     -0.091
 N2   S1 #1      C1    43   18    1    0     101.699      3.685      0.040      0.223      0.607
 C1   S1 #1      N2     1   18   43    0     101.699      3.685      0.012     -0.001     -0.008
 O2   S2 #2      O6    32   18   32    0     120.901     -0.023      0.002      0.000      0.404
 O6   S2 #2      O2    32   18   32    0     120.901     -0.023     -0.002      0.000      0.404
 O2   S2 #2      N1    32   18   43    0     108.093     -0.455      0.002     -0.001      0.384
 N1   S2 #2      O2    43   18   32    0     108.093     -0.455      0.040     -0.013      0.281
 O2   S2 #2      C2    32   18    1    0     107.410      0.344      0.002      0.001      0.390
 C2   S2 #2      O2     1   18   32    0     107.410      0.344      0.012     -0.001     -0.091
 O6   S2 #2      N1    32   18   43    0     110.443      1.895     -0.002     -0.004      0.384
 N1   S2 #2      O6    43   18   32    0     110.443      1.895      0.040      0.053      0.281
 O6   S2 #2      C2    32   18    1    0     106.549     -0.517     -0.002      0.001      0.390
 C2   S2 #2      O6     1   18   32    0     106.549     -0.517      0.012      0.001     -0.091
 N1   S2 #2      C2    43   18    1    0     101.698      3.684      0.040      0.223      0.607
 C2   S2 #2      N1     1   18   43    0     101.698      3.684      0.012     -0.001     -0.008
 N1   O1 #3      C3    43    6    1    0     108.020      2.558      0.021      0.040      0.300
 C3   O1 #3      N1     1    6   43    0     108.020      2.558      0.007      0.013      0.300
 N2   O3 #5      C4    43    6    1    0     108.021      2.559      0.021      0.040      0.300
 C4   O3 #5      N2     1    6   43    0     108.021      2.559      0.007      0.013      0.300
 S2   N1 #9      O1    18   43    6    0     106.341      2.030      0.040      0.101      0.500
 O1   N1 #9      S2     6   43   18    0     106.341      2.030      0.021      0.032      0.300
 S2   N1 #9      N2    18   43   43    0     111.381      2.345      0.040      0.117      0.500
 N2   N1 #9      S2    43   43   18    0     111.381      2.345      0.029      0.051      0.300
 O1   N1 #9      N2     6   43   43    0     111.865      3.213      0.021      0.051      0.300
 N2   N1 #9      O1    43   43    6    0     111.865      3.213      0.029      0.070      0.300
 S1   N2 #10     O3    18   43    6    0     106.342      2.031      0.040      0.101      0.500
 O3   N2 #10     S1     6   43   18    0     106.342      2.031      0.021      0.032      0.300
 S1   N2 #10     N1    18   43   43    0     111.380      2.344      0.040      0.117      0.500
 N1   N2 #10     S1    43   43   18    0     111.380      2.344      0.029      0.051      0.300
 O3   N2 #10     N1     6   43   43    0     111.866      3.214      0.021      0.051      0.300
 N1   N2 #10     O3    43   43    6    0     111.866      3.214      0.029      0.070      0.300
 S1   C1 #11     H1    18    1    5    0     109.350      2.495      0.012      0.016      0.218
 H1   C1 #11     S1     5    1   18    0     109.350      2.495     -0.002     -0.002      0.121
 S1   C1 #11     H2    18    1    5    0     109.955      3.100      0.012      0.020      0.218
 H2   C1 #11     S1     5    1   18    0     109.955      3.100     -0.002     -0.002      0.121
 S1   C1 #11     H3    18    1    5    0     107.473      0.618      0.012      0.004      0.218
 H3   C1 #11     S1     5    1   18    0     107.473      0.618      0.000      0.000      0.121
 H1   C1 #11     H2     5    1    5    0     111.500      2.664     -0.002     -0.002      0.115
 H2   C1 #11     H1     5    1    5    0     111.500      2.664     -0.002     -0.002      0.115
 H1   C1 #11     H3     5    1    5    0     109.302      0.466     -0.002      0.000      0.115
 H3   C1 #11     H1     5    1    5    0     109.302      0.466      0.000      0.000      0.115
 H2   C1 #11     H3     5    1    5    0     109.170      0.334     -0.002      0.000      0.115
 H3   C1 #11     H2     5    1    5    0     109.170      0.334      0.000      0.000      0.115
 S2   C2 #12     H4    18    1    5    0     109.351      2.496      0.012      0.016      0.218
 H4   C2 #12     S2     5    1   18    0     109.351      2.496     -0.002     -0.002      0.121
 S2   C2 #12     H5    18    1    5    0     107.471      0.616      0.012      0.004      0.218
 H5   C2 #12     S2     5    1   18    0     107.471      0.616      0.000      0.000      0.121
 S2   C2 #12     H6    18    1    5    0     109.956      3.101      0.012      0.020      0.218
 H6   C2 #12     S2     5    1   18    0     109.956      3.101     -0.002     -0.002      0.121
 H4   C2 #12     H5     5    1    5    0     109.298      0.462     -0.002      0.000      0.115
 H5   C2 #12     H4     5    1    5    0     109.298      0.462      0.000      0.000      0.115
 H4   C2 #12     H6     5    1    5    0     111.506      2.670     -0.002     -0.002      0.115
 H6   C2 #12     H4     5    1    5    0     111.506      2.670     -0.002     -0.002      0.115
 H5   C2 #12     H6     5    1    5    0     109.169      0.333      0.000      0.000      0.115
 H6   C2 #12     H5     5    1    5    0     109.169      0.333     -0.002      0.000      0.115
 O1   C3 #13     H7     6    1    5    0     108.179     -0.398      0.007     -0.003      0.436
 H7   C3 #13     O1     5    1    6    0     108.179     -0.398      0.000      0.000      0.013
 O1   C3 #13     H8     6    1    5    0     110.151      1.574      0.007      0.011      0.436
 H8   C3 #13     O1     5    1    6    0     110.151      1.574      0.001      0.000      0.013
 O1   C3 #13     H9     6    1    5    0     111.147      2.570      0.007      0.019      0.436
 H9   C3 #13     O1     5    1    6    0     111.147      2.570      0.001      0.000      0.013
 H7   C3 #13     H8     5    1    5    0     108.550     -0.286      0.000      0.000      0.115
 H8   C3 #13     H7     5    1    5    0     108.550     -0.286      0.001      0.000      0.115
 H7   C3 #13     H9     5    1    5    0     108.582     -0.254      0.000      0.000      0.115
 H9   C3 #13     H7     5    1    5    0     108.582     -0.254      0.001      0.000      0.115
 H8   C3 #13     H9     5    1    5    0     110.158      1.322      0.001      0.000      0.115
 H9   C3 #13     H8     5    1    5    0     110.158      1.322      0.001      0.000      0.115
 O3   C4 #14     H10    6    1    5    0     108.180     -0.397      0.007     -0.003      0.436
 H10  C4 #14     O3     5    1    6    0     108.180     -0.397      0.000      0.000      0.013
 O3   C4 #14     H11    6    1    5    0     110.152      1.575      0.007      0.011      0.436
 H11  C4 #14     O3     5    1    6    0     110.152      1.575      0.001      0.000      0.013
 O3   C4 #14     H12    6    1    5    0     111.141      2.564      0.007      0.019      0.436
 H12  C4 #14     O3     5    1    6    0     111.141      2.564      0.001      0.000      0.013
 H10  C4 #14     H11    5    1    5    0     108.551     -0.285      0.000      0.000      0.115
 H11  C4 #14     H10    5    1    5    0     108.551     -0.285      0.001      0.000      0.115
 H10  C4 #14     H12    5    1    5    0     108.584     -0.252      0.000      0.000      0.115
 H12  C4 #14     H10    5    1    5    0     108.584     -0.252      0.001      0.000      0.115
 H11  C4 #14     H12    5    1    5    0     110.158      1.322      0.001      0.000      0.115
 H12  C4 #14     H11    5    1    5    0     110.158      1.322      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5929


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   N1   O1   N2 #10        18 43  6 43       -52.066       0.000      0.000
 S2   N1   N2   O1 #3         18 43 43  6        54.369       0.000      0.000
 O1   N1   N2   S2 #2          6 43 43 18       -54.639       0.000      0.000
 S1   N2   O3   N1 #9         18 43  6 43       -52.065       0.000      0.000
 S1   N2   N1   O3 #5         18 43 43  6        54.368       0.000      0.000
 O3   N2   N1   S1 #1          6 43 43 18       -54.638       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N2 #10     O3 #5      C4       18  43   6   1     0    -108.808     0.251   0.000   0.000   0.274
 S1   N2 #10     N1 #9      S2       18  43  43  18     0     100.497     0.285   0.000   0.000   0.375
 S1   N2 #10     N1 #9      O1       18  43  43   6     0    -140.642     0.276   0.000   0.000   0.375
 S2   N1 #9      O1 #3      C3       18  43   6   1     0    -108.807     0.251   0.000   0.000   0.274
 S2   N1 #9      N2 #10     O3       18  43  43   6     0    -140.641     0.276   0.000   0.000   0.375
 O1   N1 #9      S2 #2      O2        6  43  18  32     0      62.300     0.001   0.000   0.000   0.350
 O1   N1 #9      S2 #2      O6        6  43  18  32     0    -163.404     0.062   0.000   0.000   0.350
 O1   N1 #9      S2 #2      C2        6  43  18   1     0     -50.598     0.021   0.000   0.000   0.350
 O1   N1 #9      N2 #10     O3        6  43  43   6     0     -21.780     0.266   0.000   0.000   0.375
 O2   S2 #2      N1 #9      N2       32  18  43  43     0    -175.588     0.005   0.000   0.000   0.350
 O2   S2 #2      C2 #12     H4       32  18   1   5     0    -173.407     0.019   0.000   0.585   0.388
 O2   S2 #2      C2 #12     H5       32  18   1   5     0      68.055     0.520   0.000   0.585   0.388
 O2   S2 #2      C2 #12     H6       32  18   1   5     0     -50.663     0.373   0.000   0.585   0.388
 O3   N2 #10     S1 #1      O4        6  43  18  32     0      62.300     0.001   0.000   0.000   0.350
 O3   N2 #10     S1 #1      O5        6  43  18  32     0    -163.404     0.062   0.000   0.000   0.350
 O3   N2 #10     S1 #1      C1        6  43  18   1     0     -50.599     0.021   0.000   0.000   0.350
 O4   S1 #1      N2 #10     N1       32  18  43  43     0    -175.586     0.005   0.000   0.000   0.350
 O4   S1 #1      C1 #11     H1       32  18   1   5     0    -173.402     0.019   0.000   0.585   0.388
 O4   S1 #1      C1 #11     H2       32  18   1   5     0     -50.666     0.373   0.000   0.585   0.388
 O4   S1 #1      C1 #11     H3       32  18   1   5     0      68.055     0.520   0.000   0.585   0.388
 O5   S1 #1      N2 #10     N1       32  18  43  43     0     -41.291     0.077   0.000   0.000   0.350
 O5   S1 #1      C1 #11     H1       32  18   1   5     0      55.707     0.404   0.000   0.585   0.388
 O5   S1 #1      C1 #11     H2       32  18   1   5     0     178.443     0.001   0.000   0.585   0.388
 O5   S1 #1      C1 #11     H3       32  18   1   5     0     -62.837     0.465   0.000   0.585   0.388
 O6   S2 #2      N1 #9      N2       32  18  43  43     0     -41.292     0.077   0.000   0.000   0.350
 O6   S2 #2      C2 #12     H4       32  18   1   5     0      55.700     0.404   0.000   0.585   0.388
 O6   S2 #2      C2 #12     H5       32  18   1   5     0     -62.838     0.465   0.000   0.585   0.388
 O6   S2 #2      C2 #12     H6       32  18   1   5     0     178.444     0.001   0.000   0.585   0.388
 N1   S2 #2      C2 #12     H4       43  18   1   5     0     -59.997    -0.309   0.000  -0.412   0.121
 N1   S2 #2      C2 #12     H5       43  18   1   5     0    -178.535     0.000   0.000  -0.412   0.121
 N1   S2 #2      C2 #12     H6       43  18   1   5     0      62.747    -0.325   0.000  -0.412   0.121
 N1   O1 #3      C3 #13     H7       43   6   1   5     0     177.082     0.001   0.000   0.000   0.200
 N1   O1 #3      C3 #13     H8       43   6   1   5     0     -64.417     0.003   0.000   0.000   0.200
 N1   O1 #3      C3 #13     H9       43   6   1   5     0      57.962     0.001   0.000   0.000   0.200
 N1   N2 #10     S1 #1      C1       43  43  18   1     0      71.515     0.031   0.000   0.000   0.350
 N1   N2 #10     O3 #5      C4       43  43   6   1     0     129.387     0.258   0.000   0.000   0.274
 N2   S1 #1      C1 #11     H1       43  18   1   5     0     -59.992    -0.309   0.000  -0.412   0.121
 N2   S1 #1      C1 #11     H2       43  18   1   5     0      62.743    -0.325   0.000  -0.412   0.121
 N2   S1 #1      C1 #11     H3       43  18   1   5     0    -178.536     0.000   0.000  -0.412   0.121
 N2   O3 #5      C4 #14     H10      43   6   1   5     0     177.083     0.001   0.000   0.000   0.200
 N2   O3 #5      C4 #14     H11      43   6   1   5     0     -64.414     0.003   0.000   0.000   0.200
 N2   O3 #5      C4 #14     H12      43   6   1   5     0      57.963     0.001   0.000   0.000   0.200
 N2   N1 #9      S2 #2      C2       43  43  18   1     0      71.514     0.031   0.000   0.000   0.350
 N2   N1 #9      O1 #3      C3       43  43   6   1     0     129.388     0.258   0.000   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     4.8205


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.151     9.111    34.573   -25.462    45.219     4.820

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.658   -0.143    0.812   -0.955  119.302  3.997  0.268 
 O1 #3      S1 #1       3.799   -0.133    0.137   -0.270  -16.991  3.807  0.133 
 O2 #4      O1 #3       2.975    0.228    0.744   -0.516   10.543  3.590  0.076 
 O3 #5      S2 #2       3.799   -0.133    0.137   -0.270  -16.991  3.807  0.133 
 O3 #5      O1 #3       2.520    2.377    3.796   -1.418    3.762  3.558  0.076 
 O4 #6      O3 #5       2.975    0.228    0.744   -0.516   10.543  3.590  0.076 
 O5 #7      S2 #2       3.432   -0.022    0.532   -0.554  -82.618  3.830  0.136 
 O5 #7      O3 #5       3.804   -0.068    0.036   -0.104    8.275  3.590  0.076 
 O6 #8      S1 #1       3.432   -0.022    0.532   -0.555  -82.619  3.830  0.136 
 O6 #8      O1 #3       3.804   -0.068    0.036   -0.104    8.275  3.590  0.076 
 O6 #8      O5 #7       2.889    0.474    1.134   -0.660   47.744  3.620  0.076 
 N1 #9      O4 #6       3.804   -0.072    0.064   -0.135    9.283  3.767  0.072 
 N1 #9      O5 #7       2.917    0.721    1.478   -0.758   12.059  3.767  0.072 
 N2 #10     O2 #4       3.804   -0.072    0.064   -0.135    9.283  3.767  0.072 
 N2 #10     O6 #8       2.917    0.721    1.478   -0.758   12.059  3.767  0.072 
 C1 #11     S2 #2       4.680   -0.075    0.015   -0.091    9.843  3.968  0.135 
 C1 #11     O1 #3       3.962   -0.062    0.036   -0.098   -1.716  3.771  0.068 
 C1 #11     O3 #5       2.871    0.863    1.657   -0.794   -1.767  3.771  0.068 
 C1 #11     N1 #9       3.186    0.304    0.836   -0.532   -1.790  3.914  0.070 
 C2 #12     S1 #1       4.680   -0.076    0.015   -0.091    9.844  3.968  0.135 
 C2 #12     O1 #3       2.871    0.863    1.657   -0.794   -1.767  3.771  0.068 
 C2 #12     O3 #5       3.962   -0.062    0.036   -0.098   -1.716  3.771  0.068 
 C2 #12     N2 #10      3.186    0.304    0.836   -0.532   -1.790  3.914  0.070 
 C3 #13     S1 #1       4.438   -0.098    0.031   -0.129   27.612  3.968  0.135 
 C3 #13     S2 #2       3.433    0.110    0.801   -0.691   26.685  3.968  0.135 
 C3 #13     O2 #4       3.321    0.030    0.359   -0.329  -17.930  3.795  0.069 
 C3 #13     O3 #5       3.478   -0.043    0.187   -0.230   -5.191  3.771  0.068 
 C3 #13     N2 #10      3.392    0.053    0.408   -0.355   -4.478  3.914  0.070 
 C3 #13     C1 #11      4.088   -0.064    0.042   -0.106    2.364  3.938  0.068 
 C3 #13     C2 #12      4.079   -0.065    0.043   -0.108    2.369  3.938  0.068 
 C4 #14     S1 #1       3.433    0.110    0.801   -0.691   26.685  3.968  0.135 
 C4 #14     S2 #2       4.438   -0.098    0.031   -0.129   27.612  3.968  0.135 
 C4 #14     O1 #3       3.478   -0.043    0.187   -0.230   -5.191  3.771  0.068 
 C4 #14     O4 #6       3.321    0.030    0.359   -0.329  -17.930  3.795  0.069 
 C4 #14     N1 #9       3.392    0.053    0.408   -0.355   -4.478  3.914  0.070 
 C4 #14     C1 #11      4.079   -0.065    0.043   -0.108    2.369  3.938  0.068 
 C4 #14     C2 #12      4.088   -0.064    0.042   -0.106    2.364  3.938  0.068 
 H1 #15     O1 #3       3.487   -0.033    0.019   -0.052    0.000  3.325  0.035 
 H1 #15     O3 #5       3.157   -0.031    0.068   -0.099    0.000  3.325  0.035 
 H1 #15     O4 #6       3.530   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H1 #15     O5 #7       2.814    0.085    0.307   -0.222    0.000  3.368  0.034 
 H1 #15     N1 #9       2.849    0.178    0.431   -0.254    0.000  3.563  0.030 
 H1 #15     N2 #10      2.912    0.119    0.339   -0.220    0.000  3.563  0.030 
 H1 #15     C3 #13      3.299   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H2 #16     O3 #5       2.517    0.484    0.912   -0.428    0.000  3.325  0.035 
 H2 #16     O4 #6       2.807    0.090    0.315   -0.225    0.000  3.368  0.034 
 H2 #16     O5 #7       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H2 #16     N1 #9       3.577   -0.030    0.028   -0.058    0.000  3.563  0.030 
 H2 #16     N2 #10      2.947    0.093    0.297   -0.204    0.000  3.563  0.030 
 H2 #16     C4 #14      3.626   -0.028    0.026   -0.053    0.000  3.599  0.028 
 H3 #17     O4 #6       2.900    0.034    0.217   -0.182    0.000  3.368  0.034 
 H3 #17     O5 #7       2.840    0.067    0.276   -0.209    0.000  3.368  0.034 
 H3 #17     N2 #10      3.699   -0.028    0.018   -0.047    0.000  3.563  0.030 
 H4 #18     O1 #3       3.157   -0.031    0.068   -0.099    0.000  3.325  0.035 
 H4 #18     O2 #4       3.530   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H4 #18     O3 #5       3.487   -0.033    0.019   -0.052    0.000  3.325  0.035 
 H4 #18     O6 #8       2.814    0.085    0.307   -0.222    0.000  3.368  0.034 
 H4 #18     N1 #9       2.912    0.119    0.339   -0.220    0.000  3.563  0.030 
 H4 #18     N2 #10      2.850    0.178    0.431   -0.253    0.000  3.563  0.030 
 H4 #18     C4 #14      3.299   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H5 #19     O2 #4       2.900    0.034    0.217   -0.182    0.000  3.368  0.034 
 H5 #19     O6 #8       2.840    0.067    0.276   -0.209    0.000  3.368  0.034 
 H5 #19     N1 #9       3.699   -0.028    0.018   -0.047    0.000  3.563  0.030 
 H6 #20     O1 #3       2.517    0.484    0.912   -0.428    0.000  3.325  0.035 
 H6 #20     O2 #4       2.807    0.090    0.316   -0.225    0.000  3.368  0.034 
 H6 #20     O6 #8       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H6 #20     N1 #9       2.947    0.093    0.297   -0.204    0.000  3.563  0.030 
 H6 #20     N2 #10      3.577   -0.030    0.028   -0.058    0.000  3.563  0.030 
 H6 #20     C3 #13      3.626   -0.028    0.026   -0.053    0.000  3.599  0.028 
 H7 #21     N1 #9       3.275   -0.017    0.086   -0.103    0.000  3.563  0.030 
 H8 #22     S1 #1       4.095   -0.039    0.012   -0.050    0.000  3.643  0.054 
 H8 #22     S2 #2       4.044   -0.041    0.014   -0.055    0.000  3.643  0.054 
 H8 #22     O3 #5       3.313   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H8 #22     N1 #9       2.605    0.639    1.090   -0.451    0.000  3.563  0.030 
 H8 #22     N2 #10      3.397   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H8 #22     C1 #11      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H8 #22     H1 #15      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H9 #23     S2 #2       3.228    0.005    0.243   -0.238    0.000  3.643  0.054 
 H9 #23     O2 #4       2.706    0.190    0.475   -0.285    0.000  3.368  0.034 
 H9 #23     N1 #9       2.566    0.765    1.262   -0.497    0.000  3.563  0.030 
 H9 #23     N2 #10      3.859   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H10 #24    N2 #10      3.275   -0.017    0.086   -0.103    0.000  3.563  0.030 
 H11 #25    S1 #1       4.044   -0.041    0.014   -0.055    0.000  3.643  0.054 
 H11 #25    S2 #2       4.095   -0.039    0.012   -0.050    0.000  3.643  0.054 
 H11 #25    O1 #3       3.313   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H11 #25    N1 #9       3.397   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H11 #25    N2 #10      2.605    0.639    1.090   -0.451    0.000  3.563  0.030 
 H11 #25    C2 #12      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H11 #25    H4 #18      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H12 #26    S1 #1       3.228    0.005    0.243   -0.238    0.000  3.643  0.054 
 H12 #26    O4 #6       2.706    0.190    0.475   -0.285    0.000  3.368  0.034 
 H12 #26    N1 #9       3.859   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H12 #26    N2 #10      2.566    0.765    1.262   -0.497    0.000  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAHBAP

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         7    N1 #4        10
 N2 #5        10    C6 #6         2    C5 #7         2    C4 #8         2
 C3 #9         2    C2 #10        3    C7 #11        3    C8 #12        1
 C9 #13        1    H3 #14        5    H4 #15        5    H5 #16        5
 H1 #17       21    H81 #18       5    H82 #19       5    H83 #20       5
 H91 #21       5    H92 #22       5    H93 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -O-    O2 #2       O=CN   O3 #3       O=CN   N1 #4       NC=O
 N2 #5       NC=O   C6 #6       C=C    C5 #7       C=C    C4 #8       C=C 
 C3 #9       C=C    C2 #10      C=ON   C7 #11      C=ON   C8 #12      CR  
 C9 #13      CR     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H1 #17      HO     H81 #18     HC     H82 #19     HC     H83 #20     HC  
 H91 #21     HC     H92 #22     HC     H93 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.435    O2 #2     -0.570    O3 #3     -0.570    N1 #4     -0.134
 N2 #5     -0.660    C6 #6      0.123    C5 #7     -0.150    C4 #8     -0.150
 C3 #9     -0.136    C2 #10     0.616    C7 #11     0.616    C8 #12     0.300
 C9 #13     0.300    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H1 #17     0.400    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C6 #6      0.000    C5 #7      0.000    C4 #8      0.000
 C3 #9      0.000    C2 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H1 #17     0.000    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.42849
 
 Bond Stretching          1.21001
 Angle Bending            8.52394
 Out-of-Plane Bending    -0.06568
 Stretch-Bend             0.73660
 Bond Torsion
     Rotatable Bonds      5.20610
     Ring Bonds           1.85708
     Total Torsion        7.06318
 Nonbonded
     vdW Repulsion       47.28774
     vdW Attraction     -24.30702
     Net vdW             22.98073
 Electrostatic            0.97971
 
     RMS gradient =  2.08E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #4          6   10     0      1.411    1.410    0.001     0.001     5.982
 O1 #1      H1 #17         6   21     0      0.980    0.972    0.008     0.039     7.794
 O2 #2      C2 #10         7    3     0      1.228    1.222    0.006     0.038    12.950
 O3 #3      C7 #11         7    3     0      1.232    1.222    0.010     0.093    12.950
 N1 #4      C6 #6         10    2     0      1.373    1.362    0.011     0.057     6.329
 N1 #4      C2 #10        10    3     0      1.377    1.369    0.008     0.029     5.829
 N2 #5      C7 #11        10    3     0      1.390    1.369    0.021     0.177     5.829
 N2 #5      C8 #12        10    1     0      1.453    1.436    0.017     0.089     4.664
 N2 #5      C9 #13        10    1     0      1.456    1.436    0.020     0.128     4.664
 C6 #6      C5 #7          2    2     0      1.344    1.333    0.011     0.087     9.505
 C6 #6      C7 #11         2    3     1      1.491    1.468    0.023     0.164     4.565
 C5 #7      C4 #8          2    2     1      1.447    1.430    0.017     0.111     5.310
 C5 #7      H3 #14         2    5     0      1.086    1.083    0.003     0.004     5.170
 C4 #8      C3 #9          2    2     0      1.342    1.333    0.009     0.051     9.505
 C4 #8      H4 #15         2    5     0      1.086    1.083    0.003     0.003     5.170
 C3 #9      C2 #10         2    3     1      1.489    1.468    0.021     0.137     4.565
 C3 #9      H5 #16         2    5     0      1.082    1.083   -0.001     0.000     5.170
 C8 #12     H81 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #12     H82 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #12     H83 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H91 #21        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C9 #13     H92 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H93 #23        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.2100


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1    10    6   21    0     101.524     99.688      1.836      0.067      0.923
 O1   N1 #4      C6     6   10    2    0     117.794    111.609      6.185      1.128      1.405
 O1   N1 #4      C2     6   10    3    0     117.131    110.133      6.998      0.980      0.960
 C6   N1 #4      C2     2   10    3    0     124.838    120.703      4.135      0.364      1.000
 C7   N2 #5      C8     3   10    1    0     118.430    119.600     -1.170      0.025      0.821
 C7   N2 #5      C9     3   10    1    0     124.870    119.600      5.270      0.481      0.821
 C8   N2 #5      C9     1   10    1    0     115.954    117.909     -1.955      0.095      1.117
 N1   C6 #6      C5    10    2    2    0     119.489    120.828     -1.339      0.040      1.003
 N1   C6 #6      C7    10    2    3    1     122.675    115.698      6.977      1.055      1.039
 C5   C6 #6      C7     2    2    3    1     117.814    111.297      6.517      0.484      0.545
 C6   C5 #7      C4     2    2    2    1     119.825    121.550     -1.725      0.049      0.747
 C6   C5 #7      H3     2    2    5    0     121.509    121.004      0.505      0.003      0.535
 C4   C5 #7      H3     2    2    5    1     118.663    118.442      0.221      0.000      0.463
 C5   C4 #8      C3     2    2    2    1     120.922    121.550     -0.628      0.006      0.747
 C5   C4 #8      H4     2    2    5    1     118.115    118.442     -0.327      0.001      0.463
 C3   C4 #8      H4     2    2    5    0     120.961    121.004     -0.043      0.000      0.535
 C4   C3 #9      C2     2    2    3    1     119.643    111.297      8.346      0.784      0.545
 C4   C3 #9      H5     2    2    5    0     123.270    121.004      2.266      0.059      0.535
 C2   C3 #9      H5     3    2    5    1     117.084    117.291     -0.207      0.000      0.487
 O2   C2 #10     N1     7    3   10    0     123.649    127.152     -3.503      0.250      0.907
 O2   C2 #10     C3     7    3    2    1     121.126    122.623     -1.497      0.046      0.936
 N1   C2 #10     C3    10    3    2    1     115.225    111.721      3.504      0.274      1.042
 O3   C7 #11     N2     7    3   10    0     123.233    127.152     -3.919      0.314      0.907
 O3   C7 #11     C6     7    3    2    1     118.594    122.623     -4.029      0.343      0.936
 N2   C7 #11     C6    10    3    2    1     118.097    111.721      6.376      0.887      1.042
 N2   C8 #12     H81   10    1    5    0     108.593    107.646      0.947      0.014      0.740
 N2   C8 #12     H82   10    1    5    0     112.349    107.646      4.703      0.347      0.740
 N2   C8 #12     H83   10    1    5    0     108.973    107.646      1.327      0.028      0.740
 H81  C8 #12     H82    5    1    5    0     108.735    108.836     -0.101      0.000      0.516
 H81  C8 #12     H83    5    1    5    0     109.478    108.836      0.642      0.005      0.516
 H82  C8 #12     H83    5    1    5    0     108.680    108.836     -0.156      0.000      0.516
 N2   C9 #13     H91   10    1    5    0     112.214    107.646      4.568      0.328      0.740
 N2   C9 #13     H92   10    1    5    0     108.727    107.646      1.081      0.019      0.740
 N2   C9 #13     H93   10    1    5    0     109.019    107.646      1.373      0.030      0.740
 H91  C9 #13     H92    5    1    5    0     109.544    108.836      0.708      0.006      0.516
 H91  C9 #13     H93    5    1    5    0     108.014    108.836     -0.822      0.008      0.516
 H92  C9 #13     H93    5    1    5    0     109.284    108.836      0.448      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.5239


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1    10    6   21    0     101.524      1.836      0.001      0.002      0.419
 H1   O1 #1      N1    21    6   10    0     101.524      1.836      0.008      0.006      0.158
 O1   N1 #4      C6     6   10    2    0     117.794      6.185      0.001      0.006      0.300
 C6   N1 #4      O1     2   10    6    0     117.794      6.185      0.011      0.053      0.300
 O1   N1 #4      C2     6   10    3    0     117.131      6.998      0.001      0.011      0.513
 C2   N1 #4      O1     3   10    6    0     117.131      6.998      0.008      0.074      0.497
 C6   N1 #4      C2     2   10    3    0     124.838      4.135      0.011      0.035      0.300
 C2   N1 #4      C6     3   10    2    0     124.838      4.135      0.008      0.026      0.300
 C7   N2 #5      C8     3   10    1    0     118.430     -1.170      0.021     -0.021      0.340
 C8   N2 #5      C7     1   10    3    0     118.430     -1.170      0.017      0.001     -0.021
 C7   N2 #5      C9     3   10    1    0     124.870      5.270      0.021      0.094      0.340
 C9   N2 #5      C7     1   10    3    0     124.870      5.270      0.020     -0.006     -0.021
 C8   N2 #5      C9     1   10    1    0     115.954     -1.955      0.017     -0.005      0.063
 C9   N2 #5      C8     1   10    1    0     115.954     -1.955      0.020     -0.006      0.063
 N1   C6 #6      C5    10    2    2    0     119.489     -1.339      0.011     -0.011      0.300
 C5   C6 #6      N1     2    2   10    0     119.489     -1.339      0.011     -0.012      0.300
 N1   C6 #6      C7    10    2    3    1     122.675      6.977      0.011      0.059      0.300
 C7   C6 #6      N1     3    2   10    1     122.675      6.977      0.023      0.120      0.300
 C5   C6 #6      C7     2    2    3    2     117.814      6.517      0.011      0.029      0.155
 C7   C6 #6      C5     3    2    2    2     117.814      6.517      0.023      0.042      0.112
 C6   C5 #7      C4     2    2    2    1     119.825     -1.725      0.011     -0.011      0.219
 C4   C5 #7      C6     2    2    2    1     119.825     -1.725      0.017     -0.019      0.250
 C6   C5 #7      H3     2    2    5    0     121.509      0.505      0.011      0.003      0.207
 H3   C5 #7      C6     5    2    2    0     121.509      0.505      0.003      0.001      0.157
 C4   C5 #7      H3     2    2    5    1     118.663      0.221      0.017      0.003      0.267
 H3   C5 #7      C4     5    2    2    1     118.663      0.221      0.003      0.000      0.159
 C5   C4 #8      C3     2    2    2    1     120.922     -0.628      0.017     -0.007      0.250
 C3   C4 #8      C5     2    2    2    1     120.922     -0.628      0.009     -0.003      0.219
 C5   C4 #8      H4     2    2    5    1     118.115     -0.327      0.017     -0.004      0.267
 H4   C4 #8      C5     5    2    2    1     118.115     -0.327      0.003      0.000      0.159
 C3   C4 #8      H4     2    2    5    0     120.961     -0.043      0.009      0.000      0.207
 H4   C4 #8      C3     5    2    2    0     120.961     -0.043      0.003      0.000      0.157
 C4   C3 #9      C2     2    2    3    2     119.643      8.346      0.009      0.028      0.155
 C2   C3 #9      C4     3    2    2    2     119.643      8.346      0.021      0.049      0.112
 C4   C3 #9      H5     2    2    5    0     123.270      2.266      0.009      0.010      0.207
 H5   C3 #9      C4     5    2    2    0     123.270      2.266     -0.001     -0.001      0.157
 C2   C3 #9      H5     3    2    5    1     117.084     -0.207      0.021     -0.003      0.264
 H5   C3 #9      C2     5    2    3    1     117.084     -0.207     -0.001      0.000      0.156
 O2   C2 #10     N1     7    3   10    0     123.649     -3.503      0.006     -0.044      0.771
 N1   C2 #10     O2    10    3    7    0     123.649     -3.503      0.008     -0.026      0.353
 O2   C2 #10     C3     7    3    2    1     121.126     -1.497      0.006     -0.019      0.794
 C3   C2 #10     O2     2    3    7    1     121.126     -1.497      0.021     -0.017      0.214
 N1   C2 #10     C3    10    3    2    1     115.225      3.504      0.008      0.045      0.600
 C3   C2 #10     N1     2    3   10    1     115.225      3.504      0.021      0.055      0.298
 O3   C7 #11     N2     7    3   10    0     123.233     -3.919      0.010     -0.077      0.771
 N2   C7 #11     O3    10    3    7    0     123.233     -3.919      0.021     -0.073      0.353
 O3   C7 #11     C6     7    3    2    1     118.594     -4.029      0.010     -0.081      0.794
 C6   C7 #11     O3     2    3    7    1     118.594     -4.029      0.023     -0.050      0.214
 N2   C7 #11     C6    10    3    2    1     118.097      6.376      0.021      0.202      0.600
 C6   C7 #11     N2     2    3   10    1     118.097      6.376      0.023      0.109      0.298
 N2   C8 #12     H81   10    1    5    0     108.593      0.947      0.017      0.010      0.261
 H81  C8 #12     N2     5    1   10    0     108.593      0.947      0.001      0.000      0.043
 N2   C8 #12     H82   10    1    5    0     112.349      4.703      0.017      0.051      0.261
 H82  C8 #12     N2     5    1   10    0     112.349      4.703      0.000      0.000      0.043
 N2   C8 #12     H83   10    1    5    0     108.973      1.327      0.017      0.014      0.261
 H83  C8 #12     N2     5    1   10    0     108.973      1.327      0.001      0.000      0.043
 H81  C8 #12     H82    5    1    5    0     108.735     -0.101      0.001      0.000      0.115
 H82  C8 #12     H81    5    1    5    0     108.735     -0.101      0.000      0.000      0.115
 H81  C8 #12     H83    5    1    5    0     109.478      0.642      0.001      0.000      0.115
 H83  C8 #12     H81    5    1    5    0     109.478      0.642      0.001      0.000      0.115
 H82  C8 #12     H83    5    1    5    0     108.680     -0.156      0.000      0.000      0.115
 H83  C8 #12     H82    5    1    5    0     108.680     -0.156      0.001      0.000      0.115
 N2   C9 #13     H91   10    1    5    0     112.214      4.568      0.020      0.060      0.261
 H91  C9 #13     N2     5    1   10    0     112.214      4.568     -0.002     -0.001      0.043
 N2   C9 #13     H92   10    1    5    0     108.727      1.081      0.020      0.014      0.261
 H92  C9 #13     N2     5    1   10    0     108.727      1.081      0.001      0.000      0.043
 N2   C9 #13     H93   10    1    5    0     109.019      1.373      0.020      0.018      0.261
 H93  C9 #13     N2     5    1   10    0     109.019      1.373      0.001      0.000      0.043
 H91  C9 #13     H92    5    1    5    0     109.544      0.708     -0.002      0.000      0.115
 H92  C9 #13     H91    5    1    5    0     109.544      0.708      0.001      0.000      0.115
 H91  C9 #13     H93    5    1    5    0     108.014     -0.822     -0.002      0.000      0.115
 H93  C9 #13     H91    5    1    5    0     108.014     -0.822      0.001      0.000      0.115
 H92  C9 #13     H93    5    1    5    0     109.284      0.448      0.001      0.000      0.115
 H93  C9 #13     H92    5    1    5    0     109.284      0.448      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7366


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C6   C2 #10         6 10  2  3        -4.731      -0.010     -0.020
 O1   N1   C2   C6 #6          6 10  3  2         4.703      -0.010     -0.020
 C6   N1   C2   O1 #1          2 10  3  6        -5.100      -0.011     -0.020
 C7   N2   C8   C9 #13         3 10  1  1         8.450      -0.031     -0.020
 C7   N2   C9   C8 #12         3 10  1  1        -9.062      -0.036     -0.020
 C8   N2   C9   C7 #11         1 10  1  3         8.263      -0.030     -0.020
 N1   C6   C5   C7 #11        10  2  2  3         1.468       0.001      0.020
 N1   C6   C7   C5 #7         10  2  3  2        -1.518       0.001      0.020
 C5   C6   C7   N1 #4          2  2  3 10         1.445       0.001      0.020
 C6   C5   C4   H3 #14         2  2  2  5         0.567       0.000      0.013
 C6   C5   H3   C4 #8          2  2  5  2        -0.577       0.000      0.013
 C4   C5   H3   C6 #6          2  2  5  2         0.561       0.000      0.013
 C5   C4   C3   H4 #15         2  2  2  5         0.487       0.000      0.013
 C5   C4   H4   C3 #9          2  2  5  2        -0.474       0.000      0.013
 C3   C4   H4   C5 #7          2  2  5  2         0.487       0.000      0.013
 C4   C3   C2   H5 #16         2  2  3  5         0.573       0.000      0.012
 C4   C3   H5   C2 #10         2  2  5  3        -0.596       0.000      0.012
 C2   C3   H5   C4 #8          3  2  5  2         0.560       0.000      0.012
 O2   C2   N1   C3 #9          7  3 10  2        -0.244       0.000      0.116
 O2   C2   C3   N1 #4          7  3  2 10         0.238       0.000      0.116
 N1   C2   C3   O2 #2         10  3  2  7        -0.225       0.000      0.116
 O3   C7   N2   C6 #6          7  3 10  2        -2.862       0.021      0.116
 O3   C7   C6   N2 #5          7  3  2 10         2.726       0.019      0.116
 N2   C7   C6   O3 #3         10  3  2  7        -2.714       0.019      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0657


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #4      C6 #6      C5        6  10   2   2     0     175.527     0.036   0.000   6.000   0.000
 O1   N1 #4      C6 #6      C7        6  10   2   3     2      -2.728     0.014   0.000   6.000   0.000
 O1   N1 #4      C2 #10     O2        6  10   3   7     0       2.774     0.677   1.107   8.631  -0.452
 O1   N1 #4      C2 #10     C3        6  10   3   2     2    -176.956     0.017   0.000   6.000   0.000
 O2   C2 #10     N1 #4      C6        7   3  10   2     0     177.041     0.016   0.000   6.000   0.000
 O2   C2 #10     C3 #9      C4        7   3   2   2     1    -177.747     0.003   0.362   1.978   0.000
 O2   C2 #10     C3 #9      H5        7   3   2   5     1       1.609     0.002   0.000   2.046   0.000
 O3   C7 #11     N2 #5      C8        7   3  10   1     0     -10.944    -0.224  -0.319   6.294  -0.147
 O3   C7 #11     N2 #5      C9        7   3  10   1     0     179.374     0.001  -0.319   6.294  -0.147
 O3   C7 #11     C6 #6      N1        7   3   2  10     1     114.920     2.056   0.000   2.500   0.000
 O3   C7 #11     C6 #6      C5        7   3   2   2     1     -63.363     1.843   0.362   1.978   0.000
 N1   C6 #6      C5 #7      C4       10   2   2   2     0       0.895     0.003   0.000  12.000   0.000
 N1   C6 #6      C5 #7      H3       10   2   2   5     0    -178.440     0.009   0.000  12.000   0.000
 N1   C6 #6      C7 #11     N2       10   2   3  10     1     -68.171     2.154   0.000   2.500   0.000
 N1   C2 #10     C3 #9      C4       10   3   2   2     1       1.990     0.476   0.095   1.583   0.380
 N1   C2 #10     C3 #9      H5       10   3   2   5     1    -178.654     0.001   0.000   1.395   0.227
 N2   C7 #11     C6 #6      C5       10   3   2   2     1     113.546     1.728   0.095   1.583   0.380
 C6   N1 #4      O1 #1      H1        2  10   6  21     0    -169.031    -0.051   1.200   0.500  -1.000
 C6   N1 #4      C2 #10     C3        2  10   3   2     2      -2.689     0.013   0.000   6.000   0.000
 C6   C5 #7      C4 #8      C3        2   2   2   2     1      -1.465     0.971   0.094   1.621   0.877
 C6   C5 #7      C4 #8      H4        2   2   2   5     1     179.087     0.000   0.317   1.421  -0.870
 C6   C7 #11     N2 #5      C8        2   3  10   1     2     172.301     0.108   0.000   6.000   0.000
 C6   C7 #11     N2 #5      C9        2   3  10   1     2       2.618     0.013   0.000   6.000   0.000
 C5   C6 #6      N1 #4      C2        2   2  10   3     0       1.295     0.003   0.000   6.000   0.000
 C5   C4 #8      C3 #9      C2        2   2   2   3     0      -0.046     0.000   0.000  12.000   0.000
 C5   C4 #8      C3 #9      H5        2   2   2   5     0    -179.360     0.001   0.000  12.000   0.000
 C4   C5 #7      C6 #6      C7        2   2   2   3     0     179.236     0.002   0.000  12.000   0.000
 C3   C4 #8      C5 #7      H3        2   2   2   5     1     177.888    -0.001   0.317   1.421  -0.870
 C2   N1 #4      O1 #1      H1        3  10   6  21     0       5.651    -0.610   0.529   0.000  -1.163
 C2   N1 #4      C6 #6      C7        3  10   2   3     2    -176.961     0.017   0.000   6.000   0.000
 C2   C3 #9      C4 #8      H4        3   2   2   5     0     179.387     0.001   0.000  12.000   0.000
 C7   N2 #5      C8 #12     H81       3  10   1   5     0    -108.195     0.527  -2.099   1.363   0.021
 C7   N2 #5      C8 #12     H82       3  10   1   5     0      12.117    -1.997  -2.099   1.363   0.021
 C7   N2 #5      C8 #12     H83       3  10   1   5     0     132.617     0.418  -2.099   1.363   0.021
 C7   N2 #5      C9 #13     H91       3  10   1   5     0     -23.865    -1.772  -2.099   1.363   0.021
 C7   N2 #5      C9 #13     H92       3  10   1   5     0      97.467     0.441  -2.099   1.363   0.021
 C7   N2 #5      C9 #13     H93       3  10   1   5     0    -143.475     0.291  -2.099   1.363   0.021
 C7   C6 #6      C5 #7      H3        3   2   2   5     0      -0.099     0.000   0.000  12.000   0.000
 C8   N2 #5      C9 #13     H91       1  10   1   5     0     166.224     0.097   0.000   0.000   0.779
 C8   N2 #5      C9 #13     H92       1  10   1   5     0     -72.445     0.080   0.000   0.000   0.779
 C8   N2 #5      C9 #13     H93       1  10   1   5     0      46.614     0.092   0.000   0.000   0.779
 C9   N2 #5      C8 #12     H81       1  10   1   5     0      62.399     0.003   0.000   0.000   0.779
 C9   N2 #5      C8 #12     H82       1  10   1   5     0    -177.289     0.004   0.000   0.000   0.779
 C9   N2 #5      C8 #12     H83       1  10   1   5     0     -56.789     0.005   0.000   0.000   0.779
 H3   C5 #7      C4 #8      H4        5   2   2   5     1      -1.559    -0.405  -0.406   1.767   0.000
 H4   C4 #8      C3 #9      H5        5   2   2   5     0       0.072     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.0632


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.167    22.981    47.288   -24.307     0.980     5.206

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.712    0.838    1.673   -0.834   22.381  3.526  0.076 
 O3 #3      O1 #1       3.665   -0.072    0.046   -0.118   22.186  3.526  0.076 
 N1 #4      O3 #3       3.395   -0.035    0.218   -0.253    5.502  3.717  0.070 
 N2 #5      O1 #1       3.155    0.139    0.571   -0.431   29.788  3.742  0.071 
 N2 #5      N1 #4       3.181    0.286    0.819   -0.533    6.793  3.890  0.072 
 C6 #6      O2 #2       3.564   -0.027    0.198   -0.225   -4.848  3.916  0.061 
 C5 #7      O1 #1       3.619   -0.037    0.180   -0.217    4.435  3.936  0.063 
 C5 #7      O2 #2       4.050   -0.058    0.039   -0.098    6.924  3.916  0.061 
 C5 #7      O3 #3       2.960    0.853    1.598   -0.745    7.074  3.916  0.061 
 C5 #7      N2 #5       3.431    0.121    0.524   -0.403    7.086  4.055  0.068 
 C4 #8      O1 #1       4.150   -0.057    0.032   -0.089    5.164  3.936  0.063 
 C4 #8      O2 #2       3.562   -0.027    0.199   -0.226    5.896  3.916  0.061 
 C4 #8      O3 #3       4.328   -0.047    0.017   -0.063    6.485  3.916  0.061 
 C4 #8      N1 #4       2.741    3.453    5.150   -1.696    1.787  4.055  0.068 
 C3 #9      O1 #1       3.718   -0.053    0.129   -0.182    3.904  3.936  0.063 
 C3 #9      C6 #6       2.806    3.813    5.620   -1.807   -1.459  4.193  0.068 
 C2 #10     N2 #5       4.491   -0.046    0.013   -0.059  -29.722  3.938  0.070 
 C2 #10     C5 #7       2.822    2.791    4.270   -1.478   -8.007  4.095  0.067 
 C7 #11     O1 #1       2.837    1.108    1.997   -0.889  -23.129  3.799  0.067 
 C7 #11     C4 #8       3.774   -0.042    0.186   -0.228   -6.014  4.095  0.067 
 C7 #11     C3 #9       4.295   -0.062    0.036   -0.098   -6.379  4.095  0.067 
 C7 #11     C2 #10      3.805   -0.062    0.121   -0.183   24.483  3.984  0.068 
 C8 #12     O1 #1       4.200   -0.050    0.017   -0.067  -10.213  3.771  0.068 
 C8 #12     O3 #3       2.776    1.211    2.137   -0.926  -15.073  3.747  0.067 
 C8 #12     N1 #4       4.496   -0.045    0.011   -0.056   -2.927  3.914  0.070 
 C8 #12     C6 #6       3.800   -0.050    0.160   -0.210    2.396  4.075  0.067 
 C9 #13     O1 #1       3.156    0.162    0.594   -0.432  -13.538  3.771  0.068 
 C9 #13     O3 #3       3.653   -0.065    0.092   -0.157  -11.504  3.747  0.067 
 C9 #13     N1 #4       3.221    0.244    0.740   -0.496   -4.068  3.914  0.070 
 C9 #13     C6 #6       2.928    1.760    2.888   -1.128    3.098  4.075  0.067 
 C9 #13     C5 #7       3.841   -0.055    0.140   -0.196   -3.841  4.075  0.067 
 C9 #13     C2 #10      4.323   -0.055    0.022   -0.076   14.029  3.961  0.068 
 H3 #14     O3 #3       2.874    0.014    0.185   -0.171   -9.710  3.280  0.036 
 H3 #14     N1 #4       3.346   -0.024    0.066   -0.090   -1.468  3.563  0.030 
 H3 #14     N2 #5       3.607   -0.029    0.025   -0.055   -8.992  3.563  0.030 
 H3 #14     C3 #9       3.390   -0.003    0.099   -0.102   -1.473  3.793  0.025 
 H3 #14     C2 #10      3.908   -0.023    0.011   -0.034    7.747  3.633  0.027 
 H3 #14     C7 #11      2.637    0.643    1.079   -0.436    8.558  3.633  0.027 
 H4 #15     N1 #4       3.826   -0.025    0.012   -0.037   -1.716  3.563  0.030 
 H4 #15     C6 #6       3.379   -0.001    0.103   -0.104    1.344  3.793  0.025 
 H4 #15     C2 #10      3.450   -0.024    0.053   -0.077    6.570  3.633  0.027 
 H4 #15     H3 #14      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H5 #16     O2 #2       2.618    0.224    0.536   -0.312   -7.981  3.280  0.036 
 H5 #16     N1 #4       3.388   -0.026    0.056   -0.083   -1.451  3.563  0.030 
 H5 #16     C6 #6       3.887   -0.024    0.018   -0.042    1.561  3.793  0.025 
 H5 #16     C5 #7       3.433   -0.009    0.085   -0.094   -1.609  3.793  0.025 
 H5 #16     H4 #15      2.494    0.047    0.181   -0.134    2.203  2.970  0.022 
 H1 #17     O2 #2       2.121    0.013    0.109   -0.095  -34.873  2.443  0.019 
 H1 #17     C6 #6       3.121   -0.017    0.093   -0.110    3.877  3.403  0.031 
 H1 #17     C2 #10      2.253    1.497    2.263   -0.765   26.624  3.299  0.033 
 H81 #18    O3 #3       3.444   -0.033    0.019   -0.053    0.000  3.280  0.036 
 H81 #18    C7 #11      3.071    0.051    0.215   -0.164    0.000  3.633  0.027 
 H81 #18    C9 #13      2.735    0.367    0.700   -0.333    0.000  3.599  0.028 
 H82 #19    O3 #3       2.359    0.947    1.557   -0.610    0.000  3.280  0.036 
 H82 #19    C6 #6       4.036   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H82 #19    C7 #11      2.550    0.945    1.485   -0.540    0.000  3.633  0.027 
 H82 #19    C9 #13      3.414   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H83 #20    O3 #3       3.595   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H83 #20    C7 #11      3.221    0.002    0.122   -0.120    0.000  3.633  0.027 
 H83 #20    C9 #13      2.698    0.439    0.802   -0.362    0.000  3.599  0.028 
 H91 #21    O1 #1       3.076   -0.024    0.094   -0.117    0.000  3.325  0.035 
 H91 #21    N1 #4       2.750    0.312    0.631   -0.319    0.000  3.563  0.030 
 H91 #21    C6 #6       2.540    1.371    2.023   -0.652    0.000  3.793  0.025 
 H91 #21    C5 #7       3.241    0.032    0.169   -0.137    0.000  3.793  0.025 
 H91 #21    C4 #8       4.001   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H91 #21    C2 #10      3.620   -0.027    0.029   -0.056    0.000  3.633  0.027 
 H91 #21    C7 #11      2.703    0.475    0.847   -0.372    0.000  3.633  0.027 
 H91 #21    C8 #12      3.400   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H92 #22    O1 #1       2.799    0.072    0.288   -0.216    0.000  3.325  0.035 
 H92 #22    N1 #4       3.308   -0.021    0.076   -0.097    0.000  3.563  0.030 
 H92 #22    C6 #6       3.415   -0.006    0.091   -0.097    0.000  3.793  0.025 
 H92 #22    C7 #11      3.074    0.049    0.212   -0.163    0.000  3.633  0.027 
 H92 #22    C8 #12      2.816    0.240    0.515   -0.276    0.000  3.599  0.028 
 H92 #22    H81 #18     2.644    0.000    0.092   -0.092    0.000  2.970  0.022 
 H93 #23    C6 #6       3.863   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H93 #23    C7 #11      3.326   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H93 #23    C8 #12      2.629    0.608    1.036   -0.428    0.000  3.599  0.028 
 H93 #23    H81 #18     2.958   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H93 #23    H83 #20     2.398    0.108    0.281   -0.173    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAHNAB
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    CL1 #2       12    C1 #3         1    C2 #4         1
 C3 #5         1    H11 #6        5    H12 #7        5    H13 #8        5
 H21 #9        5    H22 #10       5    H31 #11       5    H32 #12       5
 H33 #13       5    C2A #14       1    SI1A #15     19    H21A #16      5
 H22A #17      5    CL1A #18     12    C1A #19       1    C3A #20       1
 H11A #21      5    H12A #22      5    H13A #23      5    H31A #24      5
 H32A #25      5    H33A #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     CL1 #2      CL     C1 #3       CR     C2 #4       CR  
 C3 #5       CR     H11 #6      HC     H12 #7      HC     H13 #8      HC  
 H21 #9      HC     H22 #10     HC     H31 #11     HC     H32 #12     HC  
 H33 #13     HC     C2A #14     CR     SI1A #15    SI     H21A #16    HC  
 H22A #17    HC     CL1A #18    CL     C1A #19     CR     C3A #20     CR  
 H11A #21    HC     H12A #22    HC     H13A #23    HC     H31A #24    HC  
 H32A #25    HC     H33A #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.612    CL1 #2    -0.370    C1 #3     -0.081    C2 #4     -0.081
 C3 #5     -0.081    H11 #6     0.000    H12 #7     0.000    H13 #8     0.000
 H21 #9     0.000    H22 #10    0.000    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    C2A #14   -0.081    SI1A #15   0.612    H21A #16   0.000
 H22A #17   0.000    CL1A #18  -0.370    C1A #19   -0.081    C3A #20   -0.081
 H11A #21   0.000    H12A #22   0.000    H13A #23   0.000    H31A #24   0.000
 H32A #25   0.000    H33A #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    CL1 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    H11 #6     0.000    H12 #7     0.000    H13 #8     0.000
 H21 #9     0.000    H22 #10    0.000    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    C2A #14    0.000    SI1A #15   0.000    H21A #16   0.000
 H22A #17   0.000    CL1A #18   0.000    C1A #19    0.000    C3A #20    0.000
 H11A #21   0.000    H12A #22   0.000    H13A #23   0.000    H31A #24   0.000
 H32A #25   0.000    H33A #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.89669
 
 Bond Stretching          2.38111
 Angle Bending            2.86458
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -3.07647
 Bond Torsion
     Rotatable Bonds     -1.75931
     Ring Bonds           0.00000
     Total Torsion       -1.75931
 Nonbonded
     vdW Repulsion       13.53066
     vdW Attraction     -12.78901
     Net vdW              0.74165
 Electrostatic            0.74514
 
     RMS gradient =  1.06E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     CL1 #2        19   12     0      2.058    2.050    0.008     0.012     2.838
 SI1 #1     C1 #3         19    1     0      1.859    1.830    0.029     0.169     2.866
 SI1 #1     C2 #4         19    1     0      1.893    1.830    0.063     0.729     2.866
 SI1 #1     C3 #5         19    1     0      1.857    1.830    0.027     0.146     2.866
 C1 #3      H11 #6         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H12 #7         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H13 #8         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #4      H21 #9         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #4      H22 #10        1    5     0      1.097    1.093    0.004     0.006     4.766
 C2 #4      C2A #14        1    1     0      1.537    1.508    0.029     0.240     4.258
 C3 #5      H31 #11        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H32 #12        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H33 #13        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2A #14    SI1A #15       1   19     0      1.893    1.830    0.063     0.729     2.866
 C2A #14    H21A #16       1    5     0      1.097    1.093    0.004     0.005     4.766
 C2A #14    H22A #17       1    5     0      1.097    1.093    0.004     0.005     4.766
 SI1A #15   CL1A #18      19   12     0      2.058    2.050    0.008     0.012     2.838
 SI1A #15   C1A #19       19    1     0      1.860    1.830    0.030     0.169     2.866
 SI1A #15   C3A #20       19    1     0      1.857    1.830    0.027     0.146     2.866
 C1A #19    H11A #21       1    5     0      1.094    1.093    0.001     0.001     4.766
 C1A #19    H12A #22       1    5     0      1.094    1.093    0.001     0.001     4.766
 C1A #19    H13A #23       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #20    H31A #24       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #20    H32A #25       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #20    H33A #26       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.3811


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #1     C1    12   19    1    0     108.018    108.947     -0.929      0.014      0.729
 CL1  SI1 #1     C2    12   19    1    0     107.721    108.947     -1.226      0.024      0.729
 CL1  SI1 #1     C3    12   19    1    0     108.333    108.947     -0.614      0.006      0.729
 C1   SI1 #1     C2     1   19    1    0     110.248    113.339     -3.091      0.132      0.616
 C1   SI1 #1     C3     1   19    1    0     111.259    113.339     -2.080      0.059      0.616
 C2   SI1 #1     C3     1   19    1    0     111.124    113.339     -2.215      0.067      0.616
 SI1  C1 #3      H11   19    1    5    0     111.095    113.195     -2.100      0.044      0.450
 SI1  C1 #3      H12   19    1    5    0     111.092    113.195     -2.103      0.044      0.450
 SI1  C1 #3      H13   19    1    5    0     110.852    113.195     -2.343      0.055      0.450
 H11  C1 #3      H12    5    1    5    0     107.953    108.836     -0.883      0.009      0.516
 H11  C1 #3      H13    5    1    5    0     107.860    108.836     -0.976      0.011      0.516
 H12  C1 #3      H13    5    1    5    0     107.846    108.836     -0.990      0.011      0.516
 SI1  C2 #4      H21   19    1    5    0     107.178    113.195     -6.017      0.372      0.450
 SI1  C2 #4      H22   19    1    5    0     107.525    113.195     -5.670      0.330      0.450
 SI1  C2 #4      C2A   19    1    1    0     115.681    115.436      0.245      0.001      0.755
 H21  C2 #4      H22    5    1    5    0     106.450    108.836     -2.386      0.065      0.516
 H21  C2 #4      C2A    5    1    1    0     109.777    110.549     -0.772      0.008      0.636
 H22  C2 #4      C2A    5    1    1    0     109.802    110.549     -0.747      0.008      0.636
 SI1  C3 #5      H31   19    1    5    0     111.292    113.195     -1.903      0.036      0.450
 SI1  C3 #5      H32   19    1    5    0     110.880    113.195     -2.315      0.054      0.450
 SI1  C3 #5      H33   19    1    5    0     111.061    113.195     -2.134      0.046      0.450
 H31  C3 #5      H32    5    1    5    0     107.826    108.836     -1.010      0.012      0.516
 H31  C3 #5      H33    5    1    5    0     107.816    108.836     -1.020      0.012      0.516
 H32  C3 #5      H33    5    1    5    0     107.812    108.836     -1.024      0.012      0.516
 C2   C2A #14    SI1A   1    1   19    0     115.681    115.436      0.245      0.001      0.755
 C2   C2A #14    H21A   1    1    5    0     109.777    110.549     -0.772      0.008      0.636
 C2   C2A #14    H22A   1    1    5    0     109.804    110.549     -0.745      0.008      0.636
 SI1A C2A #14    H21A  19    1    5    0     107.178    113.195     -6.017      0.372      0.450
 SI1A C2A #14    H22A  19    1    5    0     107.522    113.195     -5.673      0.330      0.450
 H21A C2A #14    H22A   5    1    5    0     106.452    108.836     -2.384      0.065      0.516
 C2A  SI1A #15   CL1A   1   19   12    0     107.723    108.947     -1.224      0.024      0.729
 C2A  SI1A #15   C1A    1   19    1    0     110.248    113.339     -3.091      0.132      0.616
 C2A  SI1A #15   C3A    1   19    1    0     111.124    113.339     -2.215      0.067      0.616
 CL1A SI1A #15   C1A   12   19    1    0     108.018    108.947     -0.929      0.014      0.729
 CL1A SI1A #15   C3A   12   19    1    0     108.330    108.947     -0.617      0.006      0.729
 C1A  SI1A #15   C3A    1   19    1    0     111.259    113.339     -2.080      0.059      0.616
 SI1A C1A #19    H11A  19    1    5    0     111.095    113.195     -2.100      0.044      0.450
 SI1A C1A #19    H12A  19    1    5    0     111.091    113.195     -2.104      0.044      0.450
 SI1A C1A #19    H13A  19    1    5    0     110.852    113.195     -2.343      0.055      0.450
 H11A C1A #19    H12A   5    1    5    0     107.954    108.836     -0.882      0.009      0.516
 H11A C1A #19    H13A   5    1    5    0     107.860    108.836     -0.976      0.011      0.516
 H12A C1A #19    H13A   5    1    5    0     107.845    108.836     -0.991      0.011      0.516
 SI1A C3A #20    H31A  19    1    5    0     111.292    113.195     -1.903      0.036      0.450
 SI1A C3A #20    H32A  19    1    5    0     110.880    113.195     -2.315      0.054      0.450
 SI1A C3A #20    H33A  19    1    5    0     111.061    113.195     -2.134      0.046      0.450
 H31A C3A #20    H32A   5    1    5    0     107.825    108.836     -1.011      0.012      0.516
 H31A C3A #20    H33A   5    1    5    0     107.817    108.836     -1.019      0.012      0.516
 H32A C3A #20    H33A   5    1    5    0     107.811    108.836     -1.025      0.012      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.8646


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #1     C1    12   19    1    0     108.018     -0.929      0.008     -0.004      0.250
 C1   SI1 #1     CL1    1   19   12    0     108.018     -0.929      0.029     -0.017      0.250
 CL1  SI1 #1     C2    12   19    1    0     107.721     -1.226      0.008     -0.006      0.250
 C2   SI1 #1     CL1    1   19   12    0     107.721     -1.226      0.063     -0.049      0.250
 CL1  SI1 #1     C3    12   19    1    0     108.333     -0.614      0.008     -0.003      0.250
 C3   SI1 #1     CL1    1   19   12    0     108.333     -0.614      0.027     -0.011      0.250
 C1   SI1 #1     C2     1   19    1    0     110.248     -3.091      0.029     -0.069      0.300
 C2   SI1 #1     C1     1   19    1    0     110.248     -3.091      0.063     -0.147      0.300
 C1   SI1 #1     C3     1   19    1    0     111.259     -2.080      0.029     -0.046      0.300
 C3   SI1 #1     C1     1   19    1    0     111.259     -2.080      0.027     -0.043      0.300
 C2   SI1 #1     C3     1   19    1    0     111.124     -2.215      0.063     -0.106      0.300
 C3   SI1 #1     C2     1   19    1    0     111.124     -2.215      0.027     -0.046      0.300
 SI1  C1 #3      H11   19    1    5    0     111.095     -2.100      0.029     -0.054      0.350
 H11  C1 #3      SI1    5    1   19    0     111.095     -2.100      0.001      0.000      0.050
 SI1  C1 #3      H12   19    1    5    0     111.092     -2.103      0.029     -0.055      0.350
 H12  C1 #3      SI1    5    1   19    0     111.092     -2.103      0.001      0.000      0.050
 SI1  C1 #3      H13   19    1    5    0     110.852     -2.343      0.029     -0.061      0.350
 H13  C1 #3      SI1    5    1   19    0     110.852     -2.343      0.001      0.000      0.050
 H11  C1 #3      H12    5    1    5    0     107.953     -0.883      0.001      0.000      0.115
 H12  C1 #3      H11    5    1    5    0     107.953     -0.883      0.001      0.000      0.115
 H11  C1 #3      H13    5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H13  C1 #3      H11    5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H12  C1 #3      H13    5    1    5    0     107.846     -0.990      0.001      0.000      0.115
 H13  C1 #3      H12    5    1    5    0     107.846     -0.990      0.001      0.000      0.115
 SI1  C2 #4      H21   19    1    5    0     107.178     -6.017      0.063     -0.335      0.350
 H21  C2 #4      SI1    5    1   19    0     107.178     -6.017      0.004     -0.003      0.050
 SI1  C2 #4      H22   19    1    5    0     107.525     -5.670      0.063     -0.316      0.350
 H22  C2 #4      SI1    5    1   19    0     107.525     -5.670      0.004     -0.003      0.050
 SI1  C2 #4      C2A   19    1    1    0     115.681      0.245      0.063      0.020      0.500
 C2A  C2 #4      SI1    1    1   19    0     115.681      0.245      0.029      0.005      0.300
 H21  C2 #4      H22    5    1    5    0     106.450     -2.386      0.004     -0.003      0.115
 H22  C2 #4      H21    5    1    5    0     106.450     -2.386      0.004     -0.003      0.115
 H21  C2 #4      C2A    5    1    1    0     109.777     -0.772      0.004     -0.001      0.070
 C2A  C2 #4      H21    1    1    5    0     109.777     -0.772      0.029     -0.013      0.227
 H22  C2 #4      C2A    5    1    1    0     109.802     -0.747      0.004     -0.001      0.070
 C2A  C2 #4      H22    1    1    5    0     109.802     -0.747      0.029     -0.012      0.227
 SI1  C3 #5      H31   19    1    5    0     111.292     -1.903      0.027     -0.046      0.350
 H31  C3 #5      SI1    5    1   19    0     111.292     -1.903      0.001      0.000      0.050
 SI1  C3 #5      H32   19    1    5    0     110.880     -2.315      0.027     -0.056      0.350
 H32  C3 #5      SI1    5    1   19    0     110.880     -2.315      0.001      0.000      0.050
 SI1  C3 #5      H33   19    1    5    0     111.061     -2.134      0.027     -0.051      0.350
 H33  C3 #5      SI1    5    1   19    0     111.061     -2.134      0.001      0.000      0.050
 H31  C3 #5      H32    5    1    5    0     107.826     -1.010      0.001      0.000      0.115
 H32  C3 #5      H31    5    1    5    0     107.826     -1.010      0.001      0.000      0.115
 H31  C3 #5      H33    5    1    5    0     107.816     -1.020      0.001      0.000      0.115
 H33  C3 #5      H31    5    1    5    0     107.816     -1.020      0.001      0.000      0.115
 H32  C3 #5      H33    5    1    5    0     107.812     -1.024      0.001      0.000      0.115
 H33  C3 #5      H32    5    1    5    0     107.812     -1.024      0.001      0.000      0.115
 C2   C2A #14    SI1A   1    1   19    0     115.681      0.245      0.029      0.005      0.300
 SI1A C2A #14    C2    19    1    1    0     115.681      0.245      0.063      0.020      0.500
 C2   C2A #14    H21A   1    1    5    0     109.777     -0.772      0.029     -0.013      0.227
 H21A C2A #14    C2     5    1    1    0     109.777     -0.772      0.004     -0.001      0.070
 C2   C2A #14    H22A   1    1    5    0     109.804     -0.745      0.029     -0.012      0.227
 H22A C2A #14    C2     5    1    1    0     109.804     -0.745      0.004     -0.001      0.070
 SI1A C2A #14    H21A  19    1    5    0     107.178     -6.017      0.063     -0.335      0.350
 H21A C2A #14    SI1A   5    1   19    0     107.178     -6.017      0.004     -0.003      0.050
 SI1A C2A #14    H22A  19    1    5    0     107.522     -5.673      0.063     -0.316      0.350
 H22A C2A #14    SI1A   5    1   19    0     107.522     -5.673      0.004     -0.003      0.050
 H21A C2A #14    H22A   5    1    5    0     106.452     -2.384      0.004     -0.003      0.115
 H22A C2A #14    H21A   5    1    5    0     106.452     -2.384      0.004     -0.003      0.115
 C2A  SI1A #15   CL1A   1   19   12    0     107.723     -1.224      0.063     -0.049      0.250
 CL1A SI1A #15   C2A   12   19    1    0     107.723     -1.224      0.008     -0.006      0.250
 C2A  SI1A #15   C1A    1   19    1    0     110.248     -3.091      0.063     -0.147      0.300
 C1A  SI1A #15   C2A    1   19    1    0     110.248     -3.091      0.030     -0.069      0.300
 C2A  SI1A #15   C3A    1   19    1    0     111.124     -2.215      0.063     -0.106      0.300
 C3A  SI1A #15   C2A    1   19    1    0     111.124     -2.215      0.027     -0.046      0.300
 CL1A SI1A #15   C1A   12   19    1    0     108.018     -0.929      0.008     -0.004      0.250
 C1A  SI1A #15   CL1A   1   19   12    0     108.018     -0.929      0.030     -0.017      0.250
 CL1A SI1A #15   C3A   12   19    1    0     108.330     -0.617      0.008     -0.003      0.250
 C3A  SI1A #15   CL1A   1   19   12    0     108.330     -0.617      0.027     -0.011      0.250
 C1A  SI1A #15   C3A    1   19    1    0     111.259     -2.080      0.030     -0.046      0.300
 C3A  SI1A #15   C1A    1   19    1    0     111.259     -2.080      0.027     -0.043      0.300
 SI1A C1A #19    H11A  19    1    5    0     111.095     -2.100      0.030     -0.054      0.350
 H11A C1A #19    SI1A   5    1   19    0     111.095     -2.100      0.001      0.000      0.050
 SI1A C1A #19    H12A  19    1    5    0     111.091     -2.104      0.030     -0.055      0.350
 H12A C1A #19    SI1A   5    1   19    0     111.091     -2.104      0.001      0.000      0.050
 SI1A C1A #19    H13A  19    1    5    0     110.852     -2.343      0.030     -0.061      0.350
 H13A C1A #19    SI1A   5    1   19    0     110.852     -2.343      0.001      0.000      0.050
 H11A C1A #19    H12A   5    1    5    0     107.954     -0.882      0.001      0.000      0.115
 H12A C1A #19    H11A   5    1    5    0     107.954     -0.882      0.001      0.000      0.115
 H11A C1A #19    H13A   5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H13A C1A #19    H11A   5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H12A C1A #19    H13A   5    1    5    0     107.845     -0.991      0.001      0.000      0.115
 H13A C1A #19    H12A   5    1    5    0     107.845     -0.991      0.001      0.000      0.115
 SI1A C3A #20    H31A  19    1    5    0     111.292     -1.903      0.027     -0.046      0.350
 H31A C3A #20    SI1A   5    1   19    0     111.292     -1.903      0.001      0.000      0.050
 SI1A C3A #20    H32A  19    1    5    0     110.880     -2.315      0.027     -0.056      0.350
 H32A C3A #20    SI1A   5    1   19    0     110.880     -2.315      0.001      0.000      0.050
 SI1A C3A #20    H33A  19    1    5    0     111.061     -2.134      0.027     -0.051      0.350
 H33A C3A #20    SI1A   5    1   19    0     111.061     -2.134      0.001      0.000      0.050
 H31A C3A #20    H32A   5    1    5    0     107.825     -1.011      0.001      0.000      0.115
 H32A C3A #20    H31A   5    1    5    0     107.825     -1.011      0.001      0.000      0.115
 H31A C3A #20    H33A   5    1    5    0     107.817     -1.019      0.001      0.000      0.115
 H33A C3A #20    H31A   5    1    5    0     107.817     -1.019      0.001      0.000      0.115
 H32A C3A #20    H33A   5    1    5    0     107.811     -1.025      0.001      0.000      0.115
 H33A C3A #20    H32A   5    1    5    0     107.811     -1.025      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.0765


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  C2 #4      C2A #14    SI1A     19   1   1  19     0    -180.000     0.000   0.000   0.000   0.300
 SI1  C2 #4      C2A #14    H21A     19   1   1   5     0      58.589     0.000   0.000   0.000   0.300
 SI1  C2 #4      C2A #14    H22A     19   1   1   5     0     -58.114     0.001   0.000   0.000   0.300
 CL1  SI1 #1     C1 #3      H11      12  19   1   5     0      60.500     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C1 #3      H12      12  19   1   5     0     -59.692     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C1 #3      H13      12  19   1   5     0    -179.586     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C2 #4      H21      12  19   1   5     0     175.221     0.002   0.000   0.000   0.152
 CL1  SI1 #1     C2 #4      H22      12  19   1   5     0      61.114     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C2 #4      C2A      12  19   1   1     0     -61.983     0.000   0.000   0.000   0.150
 CL1  SI1 #1     C3 #5      H31      12  19   1   5     0      58.001     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C3 #5      H32      12  19   1   5     0     178.021     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C3 #5      H33      12  19   1   5     0     -62.129     0.000   0.000   0.000   0.152
 C1   SI1 #1     C2 #4      H21       1  19   1   5     0      57.576     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      H22       1  19   1   5     0     -56.531     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      C2A       1  19   1   1     0    -179.628     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H31       1  19   1   5     0     176.593     0.001   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H32       1  19   1   5     0     -63.387     0.001   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H33       1  19   1   5     0      56.463     0.001   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H11       1  19   1   5     0     177.961     0.000   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H12       1  19   1   5     0      57.770     0.001   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H13       1  19   1   5     0     -62.124     0.000   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H31       1  19   1   5     0     -60.148     0.000   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H32       1  19   1   5     0      59.872     0.000   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H33       1  19   1   5     0     179.721     0.000   0.000   0.000   0.150
 C2   C2A #14    SI1A #15   CL1A      1   1  19  12     0      61.982     0.000   0.000   0.000   0.150
 C2   C2A #14    SI1A #15   C1A       1   1  19   1     0     179.628     0.000   0.000   0.000   0.150
 C2   C2A #14    SI1A #15   C3A       1   1  19   1     0     -56.535     0.001   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H11       1  19   1   5     0     -58.281     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H12       1  19   1   5     0    -178.472     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H13       1  19   1   5     0      61.634     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H21       1  19   1   5     0     -66.260     0.004   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H22       1  19   1   5     0     179.632     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      C2A       1  19   1   1     0      56.535     0.001   0.000   0.000   0.150
 H21  C2 #4      C2A #14    SI1A      5   1   1  19     0     -58.589     0.000   0.000   0.000   0.300
 H21  C2 #4      C2A #14    H21A      5   1   1   5     0     180.000     0.000   0.284  -1.386   0.314
 H21  C2 #4      C2A #14    H22A      5   1   1   5     0      63.297    -0.898   0.284  -1.386   0.314
 H22  C2 #4      C2A #14    SI1A      5   1   1  19     0      58.111     0.001   0.000   0.000   0.300
 H22  C2 #4      C2A #14    H21A      5   1   1   5     0     -63.300    -0.898   0.284  -1.386   0.314
 H22  C2 #4      C2A #14    H22A      5   1   1   5     0     179.997     0.000   0.284  -1.386   0.314
 C2A  SI1A #15   C1A #19    H11A      1  19   1   5     0    -177.961     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C1A #19    H12A      1  19   1   5     0     -57.769     0.001   0.000   0.000   0.150
 C2A  SI1A #15   C1A #19    H13A      1  19   1   5     0      62.124     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C3A #20    H31A      1  19   1   5     0      60.149     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C3A #20    H32A      1  19   1   5     0     -59.872     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C3A #20    H33A      1  19   1   5     0    -179.721     0.000   0.000   0.000   0.150
 H21A C2A #14    SI1A #15   CL1A      5   1  19  12     0    -175.223     0.002   0.000   0.000   0.152
 H21A C2A #14    SI1A #15   C1A       5   1  19   1     0     -57.576     0.001   0.000   0.000   0.150
 H21A C2A #14    SI1A #15   C3A       5   1  19   1     0      66.260     0.004   0.000   0.000   0.150
 H22A C2A #14    SI1A #15   CL1A      5   1  19  12     0     -61.115     0.000   0.000   0.000   0.152
 H22A C2A #14    SI1A #15   C1A       5   1  19   1     0      56.532     0.001   0.000   0.000   0.150
 H22A C2A #14    SI1A #15   C3A       5   1  19   1     0    -179.632     0.000   0.000   0.000   0.150
 CL1A SI1A #15   C1A #19    H11A     12  19   1   5     0     -60.497     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C1A #19    H12A     12  19   1   5     0      59.695     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C1A #19    H13A     12  19   1   5     0     179.589     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C3A #20    H31A     12  19   1   5     0     -58.002     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C3A #20    H32A     12  19   1   5     0    -178.022     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C3A #20    H33A     12  19   1   5     0      62.129     0.000   0.000   0.000   0.152
 C1A  SI1A #15   C3A #20    H31A      1  19   1   5     0    -176.593     0.001   0.000   0.000   0.150
 C1A  SI1A #15   C3A #20    H32A      1  19   1   5     0      63.387     0.001   0.000   0.000   0.150
 C1A  SI1A #15   C3A #20    H33A      1  19   1   5     0     -56.462     0.001   0.000   0.000   0.150
 C3A  SI1A #15   C1A #19    H11A      1  19   1   5     0      58.281     0.000   0.000   0.000   0.150
 C3A  SI1A #15   C1A #19    H12A      1  19   1   5     0     178.473     0.000   0.000   0.000   0.150
 C3A  SI1A #15   C1A #19    H13A      1  19   1   5     0     -61.634     0.000   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =    -1.7593


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.273     0.742    13.531   -12.789     0.745    -1.759

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H11 #6     CL1 #2      3.355   -0.017    0.186   -0.204    0.000  3.713  0.053 
 H11 #6     C3 #5       3.278   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H12 #7     CL1 #2      3.347   -0.015    0.191   -0.206    0.000  3.713  0.053 
 H12 #7     C2 #4       3.275   -0.012    0.091   -0.104    0.000  3.599  0.028 
 H13 #8     CL1 #2      4.148   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H13 #8     C2 #4       3.307   -0.016    0.081   -0.097    0.000  3.599  0.028 
 H13 #8     C3 #5       3.302   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H21 #9     CL1 #2      4.138   -0.039    0.013   -0.052    0.000  3.713  0.053 
 H21 #9     C1 #3       3.220   -0.004    0.112   -0.116    0.000  3.599  0.028 
 H21 #9     C3 #5       3.312   -0.017    0.080   -0.096    0.000  3.599  0.028 
 H21 #9     H13 #8      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H22 #10    CL1 #2      3.328   -0.009    0.205   -0.214    0.000  3.713  0.053 
 H22 #10    C1 #3       3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H22 #10    H12 #7      3.032   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H31 #11    CL1 #2      3.341   -0.013    0.196   -0.209    0.000  3.713  0.053 
 H31 #11    C2 #4       3.315   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H32 #12    CL1 #2      4.151   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H32 #12    C1 #3       3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H32 #12    C2 #4       3.307   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H33 #13    CL1 #2      3.375   -0.023    0.173   -0.196    0.000  3.713  0.053 
 H33 #13    C1 #3       3.263   -0.011    0.096   -0.106    0.000  3.599  0.028 
 H33 #13    H11 #6      3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 C2A #14    CL1 #2      3.655   -0.061    0.443   -0.503    2.003  4.017  0.136 
 C2A #14    C1 #3       4.478   -0.046    0.013   -0.058    0.356  3.938  0.068 
 C2A #14    C3 #5       3.563   -0.024    0.236   -0.260    0.447  3.938  0.068 
 C2A #14    H31 #11     3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 C2A #14    H32 #12     3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 SI1A #15   SI1 #1      4.663   -0.238    0.398   -0.636   19.767  4.835  0.251 
 SI1A #15   CL1 #2      5.386   -0.124    0.024   -0.148  -13.828  4.534  0.229 
 SI1A #15   C3 #5       5.339   -0.057    0.011   -0.068   -3.034  4.490  0.107 
 SI1A #15   H21 #9      3.096    0.837    1.386   -0.549    0.000  4.290  0.033 
 SI1A #15   H22 #10     3.092    0.848    1.402   -0.554    0.000  4.290  0.033 
 H21A #16   SI1 #1      3.096    0.837    1.386   -0.549    0.000  4.290  0.033 
 H21A #16   CL1 #2      3.158    0.080    0.381   -0.301    0.000  3.713  0.053 
 H21A #16   C3 #5       3.853   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H21A #16   H21 #9      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H21A #16   H22 #10     2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H22A #17   SI1 #1      3.092    0.848    1.402   -0.554    0.000  4.290  0.033 
 H22A #17   CL1 #2      4.002   -0.044    0.020   -0.064    0.000  3.713  0.053 
 H22A #17   C3 #5       3.119    0.021    0.164   -0.143    0.000  3.599  0.028 
 H22A #17   H21 #9      2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H22A #17   H22 #10     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H22A #17   H31 #11     2.625    0.003    0.100   -0.096    0.000  2.970  0.022 
 CL1A #18   SI1 #1      5.386   -0.124    0.024   -0.147  -13.828  4.534  0.229 
 CL1A #18   C2 #4       3.655   -0.061    0.443   -0.503    2.003  4.017  0.136 
 CL1A #18   H21 #9      3.158    0.080    0.381   -0.301    0.000  3.713  0.053 
 CL1A #18   H22 #10     4.002   -0.044    0.020   -0.064    0.000  3.713  0.053 
 CL1A #18   H21A #16    4.138   -0.039    0.013   -0.052    0.000  3.713  0.053 
 CL1A #18   H22A #17    3.328   -0.009    0.205   -0.214    0.000  3.713  0.053 
 C1A #19    C2 #4       4.478   -0.046    0.013   -0.058    0.356  3.938  0.068 
 C1A #19    H21A #16    3.220   -0.004    0.112   -0.116    0.000  3.599  0.028 
 C1A #19    H22A #17    3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 C3A #20    SI1 #1      5.339   -0.057    0.011   -0.068   -3.034  4.490  0.107 
 C3A #20    C2 #4       3.563   -0.024    0.236   -0.260    0.447  3.938  0.068 
 C3A #20    H21 #9      3.853   -0.024    0.012   -0.036    0.000  3.599  0.028 
 C3A #20    H22 #10     3.119    0.021    0.164   -0.143    0.000  3.599  0.028 
 C3A #20    H21A #16    3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H11A #21   CL1A #18    3.355   -0.017    0.186   -0.204    0.000  3.713  0.053 
 H11A #21   C3A #20     3.278   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H12A #22   C2A #14     3.275   -0.012    0.091   -0.104    0.000  3.599  0.028 
 H12A #22   H22A #17    3.032   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H12A #22   CL1A #18    3.348   -0.015    0.191   -0.206    0.000  3.713  0.053 
 H13A #23   C2A #14     3.307   -0.016    0.081   -0.097    0.000  3.599  0.028 
 H13A #23   H21A #16    3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13A #23   CL1A #18    4.148   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H13A #23   C3A #20     3.302   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H31A #24   C2 #4       3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H31A #24   H22 #10     2.625    0.003    0.100   -0.096    0.000  2.970  0.022 
 H31A #24   C2A #14     3.315   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H31A #24   CL1A #18    3.341   -0.013    0.196   -0.209    0.000  3.713  0.053 
 H32A #25   C2 #4       3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H32A #25   C2A #14     3.307   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H32A #25   CL1A #18    4.151   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H32A #25   C1A #19     3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H33A #26   CL1A #18    3.375   -0.022    0.173   -0.196    0.000  3.713  0.053 
 H33A #26   C1A #19     3.263   -0.011    0.096   -0.106    0.000  3.599  0.028 
 H33A #26   H11A #21    3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAJXER

 RING  1 HAS   4 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  4 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         3    O1 #3         7    N3 #4        10
 C4 #5         3    O2 #6         7    C5 #7        20    C6 #8        20
 C7 #9         1    N11 #10      40    C21 #11       3    N31 #12       9
 C41 #13      20    C51 #14      20    C8 #15        1    C9 #16        1
 C10 #17       1    H3 #18       28    H6 #19        5    H21 #20       5
 H41 #21       5    H51 #22       5    H71 #23       5    H72 #24       5
 H73 #25       5    H81 #26       5    H82 #27       5    H91 #28       5
 H92 #29       5    H101 #30      5    H102 #31      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       CONN   O1 #3       O=CN   N3 #4       NC=O
 C4 #5       C=ON   O2 #6       O=CN   C5 #7       CR4R   C6 #8       CR4R
 C7 #9       CR     N11 #10     NC=N   C21 #11     C=N    N31 #12     N=C 
 C41 #13     CR4R   C51 #14     CR4R   C8 #15      CR     C9 #16      CR  
 C10 #17     CR     H3 #18      HNCO   H6 #19      HC     H21 #20     HC  
 H41 #21     HC     H51 #22     HC     H71 #23     HC     H72 #24     HC  
 H73 #25     HC     H81 #26     HC     H82 #27     HC     H91 #28     HC  
 H92 #29     HC     H101 #30    HC     H102 #31    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.585    C2 #2      0.690    O1 #3     -0.570    N3 #4     -0.490
 C4 #5      0.577    O2 #6     -0.570    C5 #7      0.053    C6 #8      0.225
 C7 #9      0.000    N11 #10   -0.664    C21 #11    0.440    N31 #12   -0.737
 C41 #13    0.287    C51 #14    0.245    C8 #15     0.300    C9 #16     0.000
 C10 #17    0.369    H3 #18     0.370    H6 #19     0.000    H21 #20    0.060
 H41 #21    0.000    H51 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000    H81 #26    0.000    H82 #27    0.000    H91 #28    0.000
 H92 #29    0.000    H101 #30   0.000    H102 #31   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    O1 #3      0.000    N3 #4      0.000
 C4 #5      0.000    O2 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N11 #10    0.000    C21 #11    0.000    N31 #12    0.000
 C41 #13    0.000    C51 #14    0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    H3 #18     0.000    H6 #19     0.000    H21 #20    0.000
 H41 #21    0.000    H51 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000    H81 #26    0.000    H82 #27    0.000    H91 #28    0.000
 H92 #29    0.000    H101 #30   0.000    H102 #31   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -80.97047
 
 Bond Stretching          2.48965
 Angle Bending           17.70964
 Out-of-Plane Bending    -0.52239
 Stretch-Bend            -0.95123
 Bond Torsion
     Rotatable Bonds      0.17832
     Ring Bonds           4.79708
     Total Torsion        4.97541
 Nonbonded
     vdW Repulsion       55.95456
     vdW Attraction     -37.55067
     Net vdW             18.40389
 Electrostatic         -123.07545
 
     RMS gradient =  1.73E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    3     0      1.379    1.369    0.010     0.043     5.829
 N1 #1      C6 #8         10   20     0      1.485    1.456    0.029     0.240     4.240
 N1 #1      C8 #15        10    1     0      1.461    1.436    0.025     0.199     4.664
 C2 #2      O1 #3          3    7     0      1.230    1.222    0.008     0.062    12.950
 C2 #2      N3 #4          3   10     0      1.364    1.369   -0.005     0.009     5.829
 N3 #4      C4 #5         10    3     0      1.375    1.369    0.006     0.016     5.829
 N3 #4      H3 #18        10   28     0      1.009    1.015   -0.006     0.018     6.663
 C4 #5      O2 #6          3    7     0      1.236    1.222    0.014     0.169    12.950
 C4 #5      C5 #7          3   20     0      1.548    1.530    0.018     0.076     3.298
 C5 #7      C6 #8         20   20     0      1.550    1.526    0.024     0.141     3.663
 C5 #7      C7 #9         20    1     0      1.538    1.504    0.034     0.361     4.650
 C5 #7      C41 #13       20   20     0      1.550    1.526    0.024     0.140     3.663
 C6 #8      C51 #14       20   20     0      1.553    1.526    0.027     0.184     3.663
 C6 #8      H6 #19        20    5     0      1.098    1.093    0.005     0.010     4.852
 C7 #9      H71 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #9      H72 #24        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #9      H73 #25        1    5     0      1.096    1.093    0.003     0.002     4.766
 N11 #10    C21 #11       40    3     0      1.363    1.370   -0.007     0.023     6.110
 N11 #10    C51 #14       40   20     0      1.438    1.427    0.011     0.042     4.784
 N11 #10    C10 #17       40    1     0      1.445    1.446   -0.001     0.000     4.922
 C21 #11    N31 #12        3    9     0      1.296    1.290    0.006     0.026    10.077
 C21 #11    H21 #20        3    5     0      1.102    1.101    0.001     0.000     4.650
 N31 #12    C41 #13        9   20     0      1.477    1.447    0.030     0.276     4.401
 C41 #13    C51 #14       20   20     0      1.556    1.526    0.030     0.218     3.663
 C41 #13    H41 #21       20    5     0      1.095    1.093    0.002     0.001     4.852
 C51 #14    H51 #22       20    5     0      1.094    1.093    0.001     0.000     4.852
 C8 #15     C9 #16         1    1     0      1.527    1.508    0.019     0.104     4.258
 C8 #15     H81 #26        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #15     H82 #27        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #16     C10 #17        1    1     0      1.527    1.508    0.019     0.102     4.258
 C9 #16     H91 #28        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #16     H92 #29        1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #17    H101 #30       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #17    H102 #31       1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     2.4897


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   10   20    0     124.128    122.540      1.588      0.051      0.936
 C2   N1 #1      C8     3   10    1    0     118.483    119.600     -1.117      0.023      0.821
 C6   N1 #1      C8    20   10    1    0     117.056    119.679     -2.623      0.147      0.960
 N1   C2 #2      O1    10    3    7    0     123.190    127.152     -3.962      0.321      0.907
 N1   C2 #2      N3    10    3   10    0     117.303    114.923      2.380      0.197      1.612
 O1   C2 #2      N3     7    3   10    0     119.506    127.152     -7.646      1.224      0.907
 C2   N3 #4      C4     3   10    3    0     128.940    120.274      8.666      1.097      0.709
 C2   N3 #4      H3     3   10   28    0     114.791    120.277     -5.486      0.394      0.575
 C4   N3 #4      H3     3   10   28    0     114.580    120.277     -5.697      0.425      0.575
 N3   C4 #5      O2    10    3    7    0     118.738    127.152     -8.414      1.490      0.907
 N3   C4 #5      C5    10    3   20    0     116.233    115.213      1.020      0.023      1.019
 O2   C4 #5      C5     7    3   20    0     124.993    129.492     -4.499      0.326      0.713
 C4   C5 #7      C6     3   20   20    0     115.948    118.273     -2.325      0.102      0.849
 C4   C5 #7      C7     3   20    1    0     110.798    114.940     -4.142      0.351      0.906
 C4   C5 #7      C41    3   20   20    0     117.094    118.273     -1.179      0.026      0.849
 C6   C5 #7      C7    20   20    1    0     110.925    113.313     -2.388      0.064      0.502
 C6   C5 #7      C41   20   20   20    4      89.488     90.294     -0.806      0.016      1.149
 C7   C5 #7      C41    1   20   20    0     111.000    113.313     -2.313      0.060      0.502
 N1   C6 #8      C5    10   20   20    0     115.575    113.170      2.405      0.129      1.032
 N1   C6 #8      C51   10   20   20    0     116.159    113.170      2.989      0.198      1.032
 N1   C6 #8      H6    10   20    5    0     108.735    112.010     -3.275      0.159      0.663
 C5   C6 #8      C51   20   20   20    4      89.893     90.294     -0.401      0.004      1.149
 C5   C6 #8      H6    20   20    5    0     113.424    113.940     -0.516      0.003      0.564
 C51  C6 #8      H6    20   20    5    0     112.195    113.940     -1.745      0.038      0.564
 C5   C7 #9      H71   20    1    5    0     111.834    111.000      0.834      0.011      0.706
 C5   C7 #9      H72   20    1    5    0     110.796    111.000     -0.204      0.001      0.706
 C5   C7 #9      H73   20    1    5    0     110.667    111.000     -0.333      0.002      0.706
 H71  C7 #9      H72    5    1    5    0     107.577    108.836     -1.259      0.018      0.516
 H71  C7 #9      H73    5    1    5    0     107.775    108.836     -1.061      0.013      0.516
 H72  C7 #9      H73    5    1    5    0     108.037    108.836     -0.799      0.007      0.516
 C21  N11 #10    C51    3   40   20    0     106.322    112.139     -5.817      0.872      1.130
 C21  N11 #10    C10    3   40    1    0     125.398    118.319      7.079      1.052      1.007
 C51  N11 #10    C10   20   40    1    0     122.352    114.970      7.382      1.186      1.047
 N11  C21 #11    N31   40    3    9    0     118.604    128.078     -9.474      1.771      0.844
 N11  C21 #11    H21   40    3    5    0     116.883    111.684      5.199      0.548      0.959
 N31  C21 #11    H21    9    3    5    0     124.487    119.491      4.996      0.329      0.623
 C21  N31 #12    C41    3    9   20    0     105.443    109.751     -4.308      0.502      1.198
 C5   C41 #13    N31   20   20    9    0     114.762    109.640      5.122      0.612      1.103
 C5   C41 #13    C51   20   20   20    4      89.803     90.294     -0.491      0.006      1.149
 C5   C41 #13    H41   20   20    5    0     116.852    113.940      2.912      0.103      0.564
 N31  C41 #13    C51    9   20   20    0     104.804    109.640     -4.836      0.585      1.103
 N31  C41 #13    H41    9   20    5    0     112.509    112.826     -0.317      0.001      0.657
 C51  C41 #13    H41   20   20    5    0     115.585    113.940      1.645      0.033      0.564
 C6   C51 #14    N11   20   20   40    0     116.257    110.254      6.003      0.830      1.097
 C6   C51 #14    C41   20   20   20    4      89.141     90.294     -1.153      0.034      1.149
 C6   C51 #14    H51   20   20    5    0     115.745    113.940      1.805      0.040      0.564
 N11  C51 #14    C41   40   20   20    0     103.557    110.254     -6.697      1.129      1.097
 N11  C51 #14    H51   40   20    5    0     113.586    111.331      2.255      0.075      0.682
 C41  C51 #14    H51   20   20    5    0     115.539    113.940      1.599      0.031      0.564
 N1   C8 #15     C9    10    1    1    0     112.064    109.960      2.104      0.100      1.050
 N1   C8 #15     H81   10    1    5    0     108.705    107.646      1.059      0.018      0.740
 N1   C8 #15     H82   10    1    5    0     108.858    107.646      1.212      0.024      0.740
 C9   C8 #15     H81    1    1    5    0     110.946    110.549      0.397      0.002      0.636
 C9   C8 #15     H82    1    1    5    0     109.194    110.549     -1.355      0.026      0.636
 H81  C8 #15     H82    5    1    5    0     106.921    108.836     -1.915      0.042      0.516
 C8   C9 #16     C10    1    1    1    0     112.771    109.608      3.163      0.183      0.851
 C8   C9 #16     H91    1    1    5    0     110.169    110.549     -0.380      0.002      0.636
 C8   C9 #16     H92    1    1    5    0     108.573    110.549     -1.976      0.055      0.636
 C10  C9 #16     H91    1    1    5    0     109.996    110.549     -0.553      0.004      0.636
 C10  C9 #16     H92    1    1    5    0     108.264    110.549     -2.285      0.074      0.636
 H91  C9 #16     H92    5    1    5    0     106.865    108.836     -1.971      0.045      0.516
 N11  C10 #17    C9    40    1    1    0     112.541    108.678      3.863      0.360      1.130
 N11  C10 #17    H101  40    1    5    0     109.627    109.870     -0.243      0.001      0.719
 N11  C10 #17    H102  40    1    5    0     109.091    109.870     -0.779      0.010      0.719
 C9   C10 #17    H101   1    1    5    0     109.969    110.549     -0.580      0.005      0.636
 C9   C10 #17    H102   1    1    5    0     109.027    110.549     -1.522      0.033      0.636
 H101 C10 #17    H102   5    1    5    0     106.392    108.836     -2.444      0.069      0.516

     TOTAL ANGLE STRAIN ENERGY =    17.7096


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   10   20    0     124.128      1.588      0.010      0.012      0.300
 C6   N1 #1      C2    20   10    3    0     124.128      1.588      0.029      0.035      0.300
 C2   N1 #1      C8     3   10    1    0     118.483     -1.117      0.010     -0.010      0.340
 C8   N1 #1      C2     1   10    3    0     118.483     -1.117      0.025      0.001     -0.021
 C6   N1 #1      C8    20   10    1    0     117.056     -2.623      0.029     -0.057      0.300
 C8   N1 #1      C6     1   10   20    0     117.056     -2.623      0.025     -0.049      0.300
 N1   C2 #2      O1    10    3    7    0     123.190     -3.962      0.010     -0.036      0.353
 O1   C2 #2      N1     7    3   10    0     123.190     -3.962      0.008     -0.063      0.771
 N1   C2 #2      N3    10    3   10    0     117.303      2.380      0.010      0.064      1.050
 N3   C2 #2      N1    10    3   10    0     117.303      2.380     -0.005     -0.029      1.050
 O1   C2 #2      N3     7    3   10    0     119.506     -7.646      0.008     -0.121      0.771
 N3   C2 #2      O1    10    3    7    0     119.506     -7.646     -0.005      0.032      0.353
 C2   N3 #4      C4     3   10    3    0     128.940      8.666     -0.005      0.022     -0.219
 C4   N3 #4      C2     3   10    3    0     128.940      8.666      0.006     -0.029     -0.219
 C2   N3 #4      H3     3   10   28    0     114.791     -5.486     -0.005      0.009      0.137
 H3   N3 #4      C2    28   10    3    0     114.791     -5.486     -0.006      0.005      0.066
 C4   N3 #4      H3     3   10   28    0     114.580     -5.697      0.006     -0.012      0.137
 H3   N3 #4      C4    28   10    3    0     114.580     -5.697     -0.006      0.006      0.066
 N3   C4 #5      O2    10    3    7    0     118.738     -8.414      0.006     -0.046      0.353
 O2   C4 #5      N3     7    3   10    0     118.738     -8.414      0.014     -0.222      0.771
 N3   C4 #5      C5    10    3   20    0     116.233      1.020      0.006      0.005      0.300
 C5   C4 #5      N3    20    3   10    0     116.233      1.020      0.018      0.014      0.300
 O2   C4 #5      C5     7    3   20    0     124.993     -4.499      0.014     -0.133      0.865
 C5   C4 #5      O2    20    3    7    0     124.993     -4.499      0.018      0.037     -0.181
 C4   C5 #7      C6     3   20   20    0     115.948     -2.325      0.018     -0.032      0.300
 C6   C5 #7      C4    20   20    3    0     115.948     -2.325      0.024     -0.041      0.300
 C4   C5 #7      C7     3   20    1    0     110.798     -4.142      0.018     -0.057      0.300
 C7   C5 #7      C4     1   20    3    0     110.798     -4.142      0.034     -0.106      0.300
 C4   C5 #7      C41    3   20   20    0     117.094     -1.179      0.018     -0.016      0.300
 C41  C5 #7      C4    20   20    3    0     117.094     -1.179      0.024     -0.021      0.300
 C6   C5 #7      C7    20   20    1    0     110.925     -2.388      0.024     -0.001      0.004
 C7   C5 #7      C6     1   20   20    0     110.925     -2.388      0.034     -0.036      0.179
 C6   C5 #7      C41   20   20   20    4      89.488     -0.806      0.024     -0.014      0.283
 C41  C5 #7      C6    20   20   20    4      89.488     -0.806      0.024     -0.014      0.283
 C7   C5 #7      C41    1   20   20    0     111.000     -2.313      0.034     -0.035      0.179
 C41  C5 #7      C7    20   20    1    0     111.000     -2.313      0.024     -0.001      0.004
 N1   C6 #8      C5    10   20   20    0     115.575      2.405      0.029      0.052      0.300
 C5   C6 #8      N1    20   20   10    0     115.575      2.405      0.024      0.043      0.300
 N1   C6 #8      C51   10   20   20    0     116.159      2.989      0.029      0.065      0.300
 C51  C6 #8      N1    20   20   10    0     116.159      2.989      0.027      0.061      0.300
 N1   C6 #8      H6    10   20    5    0     108.735     -3.275      0.029     -0.071      0.300
 H6   C6 #8      N1     5   20   10    0     108.735     -3.275      0.005     -0.005      0.100
 C5   C6 #8      C51   20   20   20    4      89.893     -0.401      0.024     -0.007      0.283
 C51  C6 #8      C5    20   20   20    4      89.893     -0.401      0.027     -0.008      0.283
 C5   C6 #8      H6    20   20    5    0     113.424     -0.516      0.024     -0.002      0.079
 H6   C6 #8      C5     5   20   20    0     113.424     -0.516      0.005     -0.001      0.101
 C51  C6 #8      H6    20   20    5    0     112.195     -1.745      0.027     -0.009      0.079
 H6   C6 #8      C51    5   20   20    0     112.195     -1.745      0.005     -0.002      0.101
 C5   C7 #9      H71   20    1    5    0     111.834      0.834      0.034      0.023      0.327
 H71  C7 #9      C5     5    1   20    0     111.834      0.834      0.003      0.000      0.069
 C5   C7 #9      H72   20    1    5    0     110.796     -0.204      0.034     -0.006      0.327
 H72  C7 #9      C5     5    1   20    0     110.796     -0.204      0.003      0.000      0.069
 C5   C7 #9      H73   20    1    5    0     110.667     -0.333      0.034     -0.009      0.327
 H73  C7 #9      C5     5    1   20    0     110.667     -0.333      0.003      0.000      0.069
 H71  C7 #9      H72    5    1    5    0     107.577     -1.259      0.003     -0.001      0.115
 H72  C7 #9      H71    5    1    5    0     107.577     -1.259      0.003     -0.001      0.115
 H71  C7 #9      H73    5    1    5    0     107.775     -1.061      0.003     -0.001      0.115
 H73  C7 #9      H71    5    1    5    0     107.775     -1.061      0.003     -0.001      0.115
 H72  C7 #9      H73    5    1    5    0     108.037     -0.799      0.003     -0.001      0.115
 H73  C7 #9      H72    5    1    5    0     108.037     -0.799      0.003     -0.001      0.115
 C21  N11 #10    C51    3   40   20    0     106.322     -5.817     -0.007      0.032      0.300
 C51  N11 #10    C21   20   40    3    0     106.322     -5.817      0.011     -0.049      0.300
 C21  N11 #10    C10    3   40    1    0     125.398      7.079     -0.007     -0.038      0.300
 C10  N11 #10    C21    1   40    3    0     125.398      7.079     -0.001     -0.005      0.300
 C51  N11 #10    C10   20   40    1    0     122.352      7.382      0.011      0.062      0.300
 C10  N11 #10    C51    1   40   20    0     122.352      7.382     -0.001     -0.005      0.300
 N11  C21 #11    N31   40    3    9    0     118.604     -9.474     -0.007      0.045      0.260
 N31  C21 #11    N11    9    3   40    0     118.604     -9.474      0.006     -0.097      0.680
 N11  C21 #11    H21   40    3    5    0     116.883      5.199     -0.007     -0.064      0.685
 H21  C21 #11    N11    5    3   40    0     116.883      5.199      0.001      0.001      0.087
 N31  C21 #11    H21    9    3    5    0     124.487      4.996      0.006      0.050      0.669
 H21  C21 #11    N31    5    3    9    0     124.487      4.996      0.001      0.000      0.037
 C21  N31 #12    C41    3    9   20    0     105.443     -4.308      0.006     -0.019      0.300
 C41  N31 #12    C21   20    9    3    0     105.443     -4.308      0.030     -0.099      0.300
 C5   C41 #13    N31   20   20    9    0     114.762      5.122      0.024      0.091      0.300
 N31  C41 #13    C5     9   20   20    0     114.762      5.122      0.030      0.117      0.300
 C5   C41 #13    C51   20   20   20    4      89.803     -0.491      0.024     -0.008      0.283
 C51  C41 #13    C5    20   20   20    4      89.803     -0.491      0.030     -0.010      0.283
 C5   C41 #13    H41   20   20    5    0     116.852      2.912      0.024      0.014      0.079
 H41  C41 #13    C5     5   20   20    0     116.852      2.912      0.002      0.001      0.101
 N31  C41 #13    C51    9   20   20    0     104.804     -4.836      0.030     -0.111      0.300
 C51  C41 #13    N31   20   20    9    0     104.804     -4.836      0.030     -0.108      0.300
 N31  C41 #13    H41    9   20    5    0     112.509     -0.317      0.030     -0.007      0.300
 H41  C41 #13    N31    5   20    9    0     112.509     -0.317      0.002      0.000      0.100
 C51  C41 #13    H41   20   20    5    0     115.585      1.645      0.030      0.010      0.079
 H41  C41 #13    C51    5   20   20    0     115.585      1.645      0.002      0.001      0.101
 C6   C51 #14    N11   20   20   40    0     116.257      6.003      0.027      0.123      0.300
 N11  C51 #14    C6    40   20   20    0     116.257      6.003      0.011      0.050      0.300
 C6   C51 #14    C41   20   20   20    4      89.141     -1.153      0.027     -0.022      0.283
 C41  C51 #14    C6    20   20   20    4      89.141     -1.153      0.030     -0.024      0.283
 C6   C51 #14    H51   20   20    5    0     115.745      1.805      0.027      0.010      0.079
 H51  C51 #14    C6     5   20   20    0     115.745      1.805      0.001      0.000      0.101
 N11  C51 #14    C41   40   20   20    0     103.557     -6.697      0.011     -0.056      0.300
 C41  C51 #14    N11   20   20   40    0     103.557     -6.697      0.030     -0.150      0.300
 N11  C51 #14    H51   40   20    5    0     113.586      2.255      0.011      0.019      0.300
 H51  C51 #14    N11    5   20   40    0     113.586      2.255      0.001      0.000      0.100
 C41  C51 #14    H51   20   20    5    0     115.539      1.599      0.030      0.009      0.079
 H51  C51 #14    C41    5   20   20    0     115.539      1.599      0.001      0.000      0.101
 N1   C8 #15     C9    10    1    1    0     112.064      2.104      0.025      0.045      0.338
 C9   C8 #15     N1     1    1   10    0     112.064      2.104      0.019      0.019      0.187
 N1   C8 #15     H81   10    1    5    0     108.705      1.059      0.025      0.017      0.261
 H81  C8 #15     N1     5    1   10    0     108.705      1.059      0.003      0.000      0.043
 N1   C8 #15     H82   10    1    5    0     108.858      1.212      0.025      0.020      0.261
 H82  C8 #15     N1     5    1   10    0     108.858      1.212      0.003      0.000      0.043
 C9   C8 #15     H81    1    1    5    0     110.946      0.397      0.019      0.004      0.227
 H81  C8 #15     C9     5    1    1    0     110.946      0.397      0.003      0.000      0.070
 C9   C8 #15     H82    1    1    5    0     109.194     -1.355      0.019     -0.015      0.227
 H82  C8 #15     C9     5    1    1    0     109.194     -1.355      0.003     -0.001      0.070
 H81  C8 #15     H82    5    1    5    0     106.921     -1.915      0.003     -0.002      0.115
 H82  C8 #15     H81    5    1    5    0     106.921     -1.915      0.003     -0.002      0.115
 C8   C9 #16     C10    1    1    1    0     112.771      3.163      0.019      0.031      0.206
 C10  C9 #16     C8     1    1    1    0     112.771      3.163      0.019      0.030      0.206
 C8   C9 #16     H91    1    1    5    0     110.169     -0.380      0.019     -0.004      0.227
 H91  C9 #16     C8     5    1    1    0     110.169     -0.380      0.004      0.000      0.070
 C8   C9 #16     H92    1    1    5    0     108.573     -1.976      0.019     -0.021      0.227
 H92  C9 #16     C8     5    1    1    0     108.573     -1.976      0.004     -0.001      0.070
 C10  C9 #16     H91    1    1    5    0     109.996     -0.553      0.019     -0.006      0.227
 H91  C9 #16     C10    5    1    1    0     109.996     -0.553      0.004      0.000      0.070
 C10  C9 #16     H92    1    1    5    0     108.264     -2.285      0.019     -0.024      0.227
 H92  C9 #16     C10    5    1    1    0     108.264     -2.285      0.004     -0.001      0.070
 H91  C9 #16     H92    5    1    5    0     106.865     -1.971      0.004     -0.002      0.115
 H92  C9 #16     H91    5    1    5    0     106.865     -1.971      0.004     -0.002      0.115
 N11  C10 #17    C9    40    1    1    0     112.541      3.863     -0.001     -0.003      0.300
 C9   C10 #17    N11    1    1   40    0     112.541      3.863      0.019      0.054      0.300
 N11  C10 #17    H101  40    1    5    0     109.627     -0.243     -0.001      0.000      0.335
 H101 C10 #17    N11    5    1   40    0     109.627     -0.243      0.004      0.000      0.023
 N11  C10 #17    H102  40    1    5    0     109.091     -0.779     -0.001      0.001      0.335
 H102 C10 #17    N11    5    1   40    0     109.091     -0.779      0.003      0.000      0.023
 C9   C10 #17    H101   1    1    5    0     109.969     -0.580      0.019     -0.006      0.227
 H101 C10 #17    C9     5    1    1    0     109.969     -0.580      0.004      0.000      0.070
 C9   C10 #17    H102   1    1    5    0     109.027     -1.522      0.019     -0.016      0.227
 H102 C10 #17    C9     5    1    1    0     109.027     -1.522      0.003     -0.001      0.070
 H101 C10 #17    H102   5    1    5    0     106.392     -2.444      0.004     -0.003      0.115
 H102 C10 #17    H101   5    1    5    0     106.392     -2.444      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9512


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   C8 #15         3 10 20  1         6.005      -0.016     -0.020
 C2   N1   C8   C6 #8          3 10  1 20        -5.655      -0.014     -0.020
 C6   N1   C8   C2 #2         20 10  1  3         5.581      -0.014     -0.020
 N1   C2   O1   N3 #4         10  3  7 10         0.103       0.000      0.113
 N1   C2   N3   O1 #3         10  3 10  7        -0.097       0.000      0.113
 O1   C2   N3   N1 #1          7  3 10 10         0.099       0.000      0.113
 C2   N3   C4   H3 #18         3 10  3 28       -14.293      -0.134     -0.030
 C2   N3   H3   C4 #5          3 10 28  3        12.212      -0.098     -0.030
 C4   N3   H3   C2 #2          3 10 28  3       -12.191      -0.098     -0.030
 N3   C4   O2   C5 #7         10  3  7 20        -1.857       0.010      0.129
 N3   C4   C5   O2 #6         10  3 20  7         1.816       0.009      0.129
 O2   C4   C5   N3 #4          7  3 20 10        -1.988       0.011      0.129
 C21  N11  C51  C10 #17        3 40 20  1       -21.609      -0.051     -0.005
 C21  N11  C10  C51 #14        3 40  1 20        25.695      -0.072     -0.005
 C51  N11  C10  C21 #11       20 40  1  3       -24.732      -0.067     -0.005
 N11  C21  N31  H21 #20       40  3  9  5         1.591       0.004      0.067
 N11  C21  H21  N31 #12       40  3  5  9        -1.566       0.004      0.067
 N31  C21  H21  N11 #10        9  3  5 40         1.695       0.004      0.067

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5224


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #4      C4       10   3  10   3     0      14.453     0.374   0.000   6.000   0.000
 N1   C2 #2      N3 #4      H3       10   3  10  28     0     178.673     0.003   0.000   3.495   1.291
 N1   C6 #8      C5 #7      C4       10  20  20   3     0      10.742     0.185   0.000   0.000   0.200
 N1   C6 #8      C5 #7      C7       10  20  20   1     0     138.247     0.158   0.000   0.000   0.200
 N1   C6 #8      C5 #7      C41      10  20  20  20     0    -109.403     0.185   0.000   0.000   0.200
 N1   C6 #8      C51 #14    N11      10  20  20  40     0       4.214     0.198   0.000   0.000   0.200
 N1   C6 #8      C51 #14    C41      10  20  20  20     0     108.929     0.184   0.000   0.000   0.200
 N1   C6 #8      C51 #14    H51      10  20  20   5     0    -132.943     0.178   0.000   0.000   0.200
 N1   C8 #15     C9 #16     C10      10   1   1   1     0      69.056     0.017   0.000   0.000   0.300
 N1   C8 #15     C9 #16     H91      10   1   1   5     0     -54.261     0.010   0.000   0.000   0.427
 N1   C8 #15     C9 #16     H92      10   1   1   5     0    -170.971     0.023   0.000   0.000   0.427
 C2   N1 #1      C6 #8      C5        3  10  20  20     0      -7.489     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #8      C51       3  10  20  20     0    -110.948     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #8      H6        3  10  20   5     0     121.391     0.000   0.000   0.000   0.000
 C2   N1 #1      C8 #15     C9        3  10   1   1     0      84.873     0.477  -1.027   0.694   0.948
 C2   N1 #1      C8 #15     H81       3  10   1   5     0    -152.138     0.185  -2.099   1.363   0.021
 C2   N1 #1      C8 #15     H82       3  10   1   5     0     -36.012    -1.420  -2.099   1.363   0.021
 C2   N3 #4      C4 #5      O2        3  10   3   7     0     171.795    -0.015   0.776  -0.585  -0.145
 C2   N3 #4      C4 #5      C5        3  10   3  20     0     -10.276     0.191   0.000   6.000   0.000
 O1   C2 #2      N1 #1      C6        7   3  10  20     0     175.570     0.036   0.000   6.000   0.000
 O1   C2 #2      N1 #1      C8        7   3  10   1     0       2.406    -0.454  -0.319   6.294  -0.147
 O1   C2 #2      N3 #4      C4        7   3  10   3     0    -165.436    -0.045   0.776  -0.585  -0.145
 O1   C2 #2      N3 #4      H3        7   3  10  28     0      -1.216     0.984   1.435   4.975  -0.454
 N3   C2 #2      N1 #1      C6       10   3  10  20     0      -4.314     0.034   0.000   6.000   0.000
 N3   C2 #2      N1 #1      C8       10   3  10   1     0    -177.478     0.012   0.000   6.000   0.000
 N3   C4 #5      C5 #7      C6       10   3  20  20     0      -3.155    -0.298   0.000   0.000  -0.300
 N3   C4 #5      C5 #7      C7       10   3  20   1     0    -130.722    -0.277   0.000   0.000  -0.300
 N3   C4 #5      C5 #7      C41      10   3  20  20     0     100.601    -0.229   0.000   0.000  -0.300
 C4   C5 #7      C6 #8      C51       3  20  20  20     0     129.942     0.000   0.000   0.000   0.000
 C4   C5 #7      C6 #8      H6        3  20  20   5     0    -115.799     0.082   0.000   0.000   0.083
 C4   C5 #7      C7 #9      H71       3  20   1   5     0     178.858     0.000   0.000   0.000   0.350
 C4   C5 #7      C7 #9      H72       3  20   1   5     0     -61.133     0.000   0.000   0.000   0.350
 C4   C5 #7      C7 #9      H73       3  20   1   5     0      58.685     0.000   0.000   0.000   0.350
 C4   C5 #7      C41 #13    N31       3  20  20   9     0     -22.673     0.137   0.000   0.000   0.200
 C4   C5 #7      C41 #13    C51       3  20  20  20     0    -128.921     0.000   0.000   0.000   0.000
 C4   C5 #7      C41 #13    H41       3  20  20   5     0     112.243     0.080   0.000   0.000   0.083
 O2   C4 #5      N3 #4      H3        7   3  10  28     0       7.547     1.078   1.435   4.975  -0.454
 O2   C4 #5      C5 #7      C6        7   3  20  20     0     174.629     0.000   0.000   0.000   0.000
 O2   C4 #5      C5 #7      C7        7   3  20   1     0      47.061     0.259   0.000   0.400   0.400
 O2   C4 #5      C5 #7      C41       7   3  20  20     0     -81.615     0.000   0.000   0.000   0.000
 C5   C4 #5      N3 #4      H3       20   3  10  28     0    -174.523     0.055   0.000   6.000   0.000
 C5   C6 #8      N1 #1      C8       20  20  10   1     0     165.765     0.000   0.000   0.000   0.000
 C5   C6 #8      C51 #14    N11      20  20  20  40     0    -114.474     0.196   0.000   0.000   0.200
 C5   C6 #8      C51 #14    C41      20  20  20  20     4      -9.759     0.000   0.000   0.000   0.000
 C5   C6 #8      C51 #14    H51      20  20  20   5     0     108.370     0.260  -0.057   0.000   0.307
 C5   C41 #13    N31 #12    C21      20  20   9   3     0    -104.457     0.000   0.000   0.000   0.000
 C5   C41 #13    C51 #14    C6       20  20  20  20     4       9.760     0.000   0.000   0.000   0.000
 C5   C41 #13    C51 #14    N11      20  20  20  40     0     126.600     0.194   0.000   0.000   0.200
 C5   C41 #13    C51 #14    H51      20  20  20   5     0    -108.554     0.261  -0.057   0.000   0.307
 C6   N1 #1      C8 #15     C9       20  10   1   1     0     -88.775     0.140   0.000   0.000   0.300
 C6   N1 #1      C8 #15     H81      20  10   1   5     0      34.214     0.117   0.000   0.000   0.300
 C6   N1 #1      C8 #15     H82      20  10   1   5     0     150.340     0.147   0.000   0.000   0.300
 C6   C5 #7      C7 #9      H71      20  20   1   5     0      48.591     0.031   0.000   0.000   0.361
 C6   C5 #7      C7 #9      H72      20  20   1   5     0     168.601     0.031   0.000   0.000   0.361
 C6   C5 #7      C7 #9      H73      20  20   1   5     0     -71.582     0.032   0.000   0.000   0.361
 C6   C5 #7      C41 #13    N31      20  20  20   9     0      96.467     0.133   0.000   0.000   0.200
 C6   C5 #7      C41 #13    C51      20  20  20  20     4      -9.781     0.000   0.000   0.000   0.000
 C6   C5 #7      C41 #13    H41      20  20  20   5     0    -128.617     0.281  -0.057   0.000   0.307
 C6   C51 #14    N11 #10    C21      20  20  40   3     0      85.617     0.115   0.000   0.000   0.297
 C6   C51 #14    N11 #10    C10      20  20  40   1     0     -68.538     0.015   0.000   0.000   0.297
 C6   C51 #14    C41 #13    N31      20  20  20   9     0    -105.855     0.174   0.000   0.000   0.200
 C6   C51 #14    C41 #13    H41      20  20  20   5     0     129.703     0.277  -0.057   0.000   0.307
 C7   C5 #7      C6 #8      C51       1  20  20  20     0    -102.553     0.027  -0.063  -0.064   0.140
 C7   C5 #7      C6 #8      H6        1  20  20   5     0      11.706     0.385   0.067   0.081   0.347
 C7   C5 #7      C41 #13    N31       1  20  20   9     0    -151.253     0.093   0.000   0.000   0.200
 C7   C5 #7      C41 #13    C51       1  20  20  20     0     102.499     0.027  -0.063  -0.064   0.140
 C7   C5 #7      C41 #13    H41       1  20  20   5     0     -16.337     0.359   0.067   0.081   0.347
 N11  C21 #11    N31 #12    C41      40   3   9  20     0       1.315     0.008   0.000  16.000   0.000
 N11  C51 #14    C6 #8      H6       40  20  20   5     0     130.149     0.186   0.000   0.000   0.200
 N11  C51 #14    C41 #13    N31      40  20  20   9     0      10.985     0.184   0.000   0.000   0.200
 N11  C51 #14    C41 #13    H41      40  20  20   5     0    -113.456     0.194   0.000   0.000   0.200
 N11  C10 #17    C9 #16     C8       40   1   1   1     0     -61.581     0.001   0.000   0.000   0.300
 N11  C10 #17    C9 #16     H91      40   1   1   5     0      61.832     0.001   0.000   0.000   0.300
 N11  C10 #17    C9 #16     H92      40   1   1   5     0     178.268     0.001   0.000   0.000   0.300
 C21  N11 #10    C51 #14    C41       3  40  20  20     0     -10.223     0.276   0.000   0.000   0.297
 C21  N11 #10    C51 #14    H51       3  40  20   5     0    -136.321     0.246   0.000   0.000   0.297
 C21  N11 #10    C10 #17    C9        3  40   1   1     0     -67.015     0.008   0.000   0.000   0.250
 C21  N11 #10    C10 #17    H101      3  40   1   5     0     170.262     0.016   0.000   0.000   0.250
 C21  N11 #10    C10 #17    H102      3  40   1   5     0      54.127     0.006   0.000   0.000   0.250
 C21  N31 #12    C41 #13    C51       3   9  20  20     0      -7.682     0.000   0.000   0.000   0.000
 C21  N31 #12    C41 #13    H41       3   9  20   5     0     118.691     0.000   0.000   0.000   0.000
 N31  C21 #11    N11 #10    C51       9   3  40  20     0       6.256     0.046   0.000   3.900   0.000
 N31  C21 #11    N11 #10    C10       9   3  40   1     0     159.398     0.483   0.000   3.900   0.000
 N31  C41 #13    C51 #14    H51       9  20  20   5     0     135.832     0.168   0.000   0.000   0.200
 C41  C5 #7      C6 #8      C51      20  20  20  20     4       9.797     0.000   0.000   0.000   0.000
 C41  C5 #7      C6 #8      H6       20  20  20   5     0     124.056     0.291  -0.057   0.000   0.307
 C41  C5 #7      C7 #9      H71      20  20   1   5     0     -49.255     0.028   0.000   0.000   0.361
 C41  C5 #7      C7 #9      H72      20  20   1   5     0      70.754     0.028   0.000   0.000   0.361
 C41  C5 #7      C7 #9      H73      20  20   1   5     0    -169.428     0.027   0.000   0.000   0.361
 C41  N31 #12    C21 #11    H21      20   9   3   5     0     179.385     0.002   0.000  16.000   0.000
 C41  C51 #14    C6 #8      H6       20  20  20   5     0    -125.136     0.289  -0.057   0.000   0.307
 C41  C51 #14    N11 #10    C10      20  20  40   1     0    -164.377     0.047   0.000   0.000   0.297
 C51  C6 #8      N1 #1      C8       20  20  10   1     0      62.306     0.000   0.000   0.000   0.000
 C51  N11 #10    C21 #11    H21      20  40   3   5     0    -171.960     0.076   0.000   3.900   0.000
 C51  N11 #10    C10 #17    C9       20  40   1   1     0      82.104     0.075   0.000   0.000   0.250
 C51  N11 #10    C10 #17    H101     20  40   1   5     0     -40.619     0.059   0.000   0.000   0.250
 C51  N11 #10    C10 #17    H102     20  40   1   5     0    -156.753     0.082   0.000   0.000   0.250
 C8   N1 #1      C6 #8      H6        1  10  20   5     0     -65.356     0.000   0.000   0.000   0.000
 C8   C9 #16     C10 #17    H101      1   1   1   5     0      60.950    -0.007   0.639  -0.630   0.264
 C8   C9 #16     C10 #17    H102      1   1   1   5     0     177.240     0.000   0.639  -0.630   0.264
 C10  N11 #10    C21 #11    H21       1  40   3   5     0     -18.819     0.406   0.000   3.900   0.000
 C10  N11 #10    C51 #14    H51       1  40  20   5     0      69.524     0.018   0.000   0.000   0.297
 C10  C9 #16     C8 #15     H81       1   1   1   5     0     -52.658     0.125   0.639  -0.630   0.264
 C10  C9 #16     C8 #15     H82       1   1   1   5     0    -170.254     0.003   0.639  -0.630   0.264
 H6   C6 #8      C51 #14    H51       5  20  20   5     0      -7.008     0.410   0.000   0.000   0.424
 H41  C41 #13    C51 #14    H51       5  20  20   5     0      11.390     0.387   0.000   0.000   0.424
 H81  C8 #15     C9 #16     H91       5   1   1   5     0    -175.974    -0.003   0.284  -1.386   0.314
 H81  C8 #15     C9 #16     H92       5   1   1   5     0      67.316    -0.972   0.284  -1.386   0.314
 H82  C8 #15     C9 #16     H91       5   1   1   5     0      66.430    -0.957   0.284  -1.386   0.314
 H82  C8 #15     C9 #16     H92       5   1   1   5     0     -50.280    -0.567   0.284  -1.386   0.314
 H91  C9 #16     C10 #17    H101      5   1   1   5     0    -175.638    -0.004   0.284  -1.386   0.314
 H91  C9 #16     C10 #17    H102      5   1   1   5     0     -59.347    -0.811   0.284  -1.386   0.314
 H92  C9 #16     C10 #17    H101      5   1   1   5     0     -59.201    -0.808   0.284  -1.386   0.314
 H92  C9 #16     C10 #17    H102      5   1   1   5     0      57.089    -0.756   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.9754


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -104.493    18.404    55.955   -37.551  -123.075     0.178

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       2.880    1.493    2.548   -1.055  -28.697  3.938  0.070 
 C4 #5      O1 #3       3.541   -0.052    0.147   -0.200  -22.808  3.776  0.066 
 O2 #6      N1 #1       4.108   -0.054    0.019   -0.073   26.635  3.717  0.070 
 O2 #6      C2 #2       3.545   -0.053    0.146   -0.198  -27.248  3.776  0.066 
 C5 #7      C2 #2       2.943    1.190    2.116   -0.926    3.043  3.961  0.068 
 C5 #7      O1 #3       4.165   -0.050    0.017   -0.066   -2.380  3.747  0.067 
 C6 #8      O1 #3       3.663   -0.066    0.089   -0.154   -8.601  3.747  0.067 
 C6 #8      N3 #4       2.840    1.647    2.760   -1.113   -9.502  3.914  0.070 
 C6 #8      O2 #6       3.793   -0.066    0.057   -0.123   -8.311  3.747  0.067 
 C7 #9      N1 #1       3.773   -0.066    0.111   -0.178    0.000  3.914  0.070 
 C7 #9      C2 #2       4.220   -0.060    0.030   -0.089    0.000  3.961  0.068 
 C7 #9      N3 #4       3.634   -0.049    0.178   -0.227    0.000  3.914  0.070 
 C7 #9      O2 #6       2.994    0.403    0.973   -0.570    0.000  3.747  0.067 
 N11 #10    N1 #1       2.846    1.539    2.628   -1.090   33.418  3.890  0.072 
 N11 #10    C2 #2       3.724   -0.060    0.141   -0.201  -40.315  3.938  0.070 
 N11 #10    N3 #4       4.262   -0.057    0.022   -0.079   25.058  3.890  0.072 
 N11 #10    C4 #5       4.138   -0.064    0.037   -0.101  -30.381  3.938  0.070 
 N11 #10    C5 #7       3.241    0.214    0.690   -0.477   -2.664  3.914  0.070 
 N11 #10    C7 #9       4.451   -0.047    0.013   -0.060    0.000  3.914  0.070 
 C21 #11    N1 #1       3.261    0.212    0.687   -0.475  -25.819  3.938  0.070 
 C21 #11    C2 #2       3.659   -0.039    0.197   -0.236   27.183  3.984  0.068 
 C21 #11    O1 #3       4.349   -0.042    0.010   -0.052  -18.934  3.776  0.066 
 C21 #11    N3 #4       3.911   -0.070    0.076   -0.146  -18.073  3.938  0.070 
 C21 #11    C4 #5       3.741   -0.055    0.150   -0.205   22.240  3.984  0.068 
 C21 #11    C5 #7       3.244    0.260    0.755   -0.495    1.763  3.961  0.068 
 C21 #11    C6 #8       3.109    0.552    1.205   -0.653    7.806  3.961  0.068 
 N31 #12    N1 #1       3.498   -0.033    0.232   -0.265   40.362  3.841  0.072 
 N31 #12    C2 #2       3.687   -0.060    0.137   -0.197  -45.192  3.892  0.069 
 N31 #12    N3 #4       3.472   -0.024    0.254   -0.278   34.046  3.841  0.072 
 N31 #12    C4 #5       2.923    1.055    1.936   -0.881  -35.623  3.892  0.069 
 N31 #12    O2 #6       3.522   -0.068    0.115   -0.183   39.057  3.655  0.072 
 N31 #12    C6 #8       3.051    0.517    1.162   -0.644  -13.316  3.867  0.069 
 N31 #12    C7 #9       3.826   -0.069    0.079   -0.149    0.000  3.867  0.069 
 C41 #13    N1 #1       3.211    0.259    0.765   -0.505  -12.824  3.914  0.070 
 C41 #13    C2 #2       3.749   -0.058    0.136   -0.194   17.308  3.961  0.068 
 C41 #13    N3 #4       3.499   -0.008    0.282   -0.290   -9.870  3.914  0.070 
 C41 #13    O2 #6       3.361   -0.013    0.257   -0.270  -11.944  3.747  0.067 
 C51 #14    C2 #2       3.612   -0.032    0.215   -0.247   11.496  3.961  0.068 
 C51 #14    N3 #4       3.905   -0.070    0.072   -0.142  -10.080  3.914  0.070 
 C51 #14    C4 #5       3.475    0.025    0.343   -0.318    9.989  3.961  0.068 
 C51 #14    C7 #9       3.137    0.434    1.027   -0.593    0.000  3.938  0.068 
 C8 #15     O1 #3       2.762    1.295    2.253   -0.958  -15.153  3.747  0.067 
 C8 #15     N3 #4       3.678   -0.057    0.153   -0.210   -9.823  3.914  0.070 
 C8 #15     C4 #5       4.332   -0.054    0.021   -0.075   13.123  3.961  0.068 
 C8 #15     C5 #7       3.888   -0.068    0.080   -0.147    1.006  3.938  0.068 
 C8 #15     N11 #10     3.018    0.741    1.494   -0.753  -16.176  3.914  0.070 
 C8 #15     C21 #11     3.764   -0.060    0.129   -0.189   11.497  3.961  0.068 
 C8 #15     N31 #12     4.414   -0.046    0.012   -0.058  -16.454  3.867  0.069 
 C8 #15     C41 #13     4.233   -0.058    0.027   -0.084    6.678  3.938  0.068 
 C8 #15     C51 #14     3.159    0.383    0.949   -0.566    5.706  3.938  0.068 
 C9 #16     C2 #2       3.227    0.289    0.802   -0.513    0.000  3.961  0.068 
 C9 #16     O1 #3       3.356   -0.010    0.263   -0.273    0.000  3.747  0.067 
 C9 #16     N3 #4       4.405   -0.049    0.015   -0.064    0.000  3.914  0.070 
 C9 #16     C5 #7       4.536   -0.043    0.011   -0.054    0.000  3.938  0.068 
 C9 #16     C6 #8       3.319    0.135    0.547   -0.412    0.000  3.938  0.068 
 C9 #16     C21 #11     3.154    0.436    1.030   -0.594    0.000  3.961  0.068 
 C9 #16     N31 #12     4.170   -0.058    0.026   -0.085    0.000  3.867  0.069 
 C9 #16     C41 #13     4.374   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C9 #16     C51 #14     3.291    0.167    0.602   -0.435    0.000  3.938  0.068 
 C10 #17    N1 #1       3.092    0.512    1.157   -0.645  -17.117  3.914  0.070 
 C10 #17    C2 #2       4.065   -0.066    0.049   -0.114   20.550  3.961  0.068 
 C10 #17    C5 #7       4.357   -0.052    0.018   -0.070    1.474  3.938  0.068 
 C10 #17    C6 #8       3.254    0.216    0.685   -0.469    6.261  3.938  0.068 
 C10 #17    N31 #12     3.626   -0.055    0.156   -0.211  -18.432  3.867  0.069 
 C10 #17    C41 #13     3.737   -0.059    0.131   -0.191    6.966  3.938  0.068 
 H3 #18     O1 #3       2.398   -0.019    0.024   -0.043  -21.453  2.443  0.019 
 H3 #18     O2 #6       2.398   -0.019    0.024   -0.043  -21.454  2.443  0.019 
 H3 #18     C5 #7       3.384   -0.032    0.022   -0.053    1.422  3.276  0.033 
 H6 #19     C2 #2       3.232    0.000    0.118   -0.118    0.000  3.633  0.027 
 H6 #19     N3 #4       3.575   -0.030    0.029   -0.058    0.000  3.563  0.030 
 H6 #19     C4 #5       3.357   -0.018    0.074   -0.092    0.000  3.633  0.027 
 H6 #19     C7 #9       2.583    0.750    1.229   -0.479    0.000  3.599  0.028 
 H6 #19     N11 #10     3.342   -0.024    0.067   -0.090    0.000  3.563  0.030 
 H6 #19     C41 #13     3.009    0.068    0.248   -0.180    0.000  3.599  0.028 
 H6 #19     C8 #15      2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H6 #19     C9 #16      3.872   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H6 #19     C10 #17     3.828   -0.025    0.013   -0.037    0.000  3.599  0.028 
 H21 #20    C41 #13     3.285   -0.014    0.088   -0.102    1.286  3.599  0.028 
 H21 #20    C51 #14     3.269   -0.012    0.093   -0.105    1.103  3.599  0.028 
 H21 #20    C9 #16      3.224   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H21 #20    C10 #17     2.728    0.380    0.718   -0.338    1.986  3.599  0.028 
 H41 #21    C4 #5       3.381   -0.020    0.068   -0.088    0.000  3.633  0.027 
 H41 #21    C6 #8       3.060    0.043    0.204   -0.161    0.000  3.599  0.028 
 H41 #21    C7 #9       2.657    0.535    0.936   -0.400    0.000  3.599  0.028 
 H41 #21    N11 #10     3.102    0.018    0.164   -0.146    0.000  3.563  0.030 
 H41 #21    C21 #11     2.970    0.110    0.313   -0.203    0.000  3.633  0.027 
 H51 #22    N1 #1       3.425   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H51 #22    C5 #7       2.904    0.143    0.369   -0.226    0.000  3.599  0.028 
 H51 #22    C7 #9       3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H51 #22    C21 #11     3.117    0.032    0.181   -0.149    0.000  3.633  0.027 
 H51 #22    N31 #12     3.289   -0.026    0.066   -0.092    0.000  3.489  0.031 
 H51 #22    C8 #15      3.785   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H51 #22    C10 #17     2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H51 #22    H6 #19      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H51 #22    H41 #21     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H71 #23    C4 #5       3.507   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H71 #23    C6 #8       2.725    0.384    0.725   -0.340    0.000  3.599  0.028 
 H71 #23    C41 #13     2.731    0.373    0.708   -0.335    0.000  3.599  0.028 
 H71 #23    C51 #14     2.984    0.083    0.273   -0.190    0.000  3.599  0.028 
 H71 #23    H6 #19      2.509    0.040    0.169   -0.129    0.000  2.970  0.022 
 H71 #23    H41 #21     2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H71 #23    H51 #22     2.869   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H72 #24    C4 #5       2.801    0.292    0.588   -0.296    0.000  3.633  0.027 
 H72 #24    O2 #6       2.798    0.051    0.254   -0.204    0.000  3.280  0.036 
 H72 #24    C6 #8       3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H72 #24    C41 #13     2.886    0.160    0.396   -0.236    0.000  3.599  0.028 
 H72 #24    C51 #14     3.867   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H72 #24    H41 #21     2.702   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H73 #25    N3 #4       3.645   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H73 #25    C4 #5       2.780    0.326    0.638   -0.311    0.000  3.633  0.027 
 H73 #25    O2 #6       3.204   -0.036    0.049   -0.084    0.000  3.280  0.036 
 H73 #25    C6 #8       2.890    0.157    0.390   -0.234    0.000  3.599  0.028 
 H73 #25    C41 #13     3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H73 #25    C51 #14     3.872   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H73 #25    H6 #19      2.659   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H81 #26    C2 #2       3.298   -0.011    0.092   -0.103    0.000  3.633  0.027 
 H81 #26    C6 #8       2.597    0.705    1.167   -0.463    0.000  3.599  0.028 
 H81 #26    N11 #10     3.302   -0.020    0.077   -0.098    0.000  3.563  0.030 
 H81 #26    C51 #14     3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H81 #26    C10 #17     2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H81 #26    H6 #19      2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H82 #27    C2 #2       2.574    0.849    1.358   -0.508    0.000  3.633  0.027 
 H82 #27    O1 #3       2.452    0.588    1.064   -0.476    0.000  3.280  0.036 
 H82 #27    C6 #8       3.378   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H82 #27    C10 #17     3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H91 #28    N1 #1       2.699    0.405    0.764   -0.359    0.000  3.563  0.030 
 H91 #28    C2 #2       2.978    0.104    0.304   -0.200    0.000  3.633  0.027 
 H91 #28    O1 #3       2.886    0.010    0.176   -0.166    0.000  3.280  0.036 
 H91 #28    C6 #8       3.711   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H91 #28    N11 #10     2.752    0.308    0.625   -0.317    0.000  3.563  0.030 
 H91 #28    C21 #11     2.934    0.138    0.357   -0.220    0.000  3.633  0.027 
 H91 #28    C51 #14     3.720   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H91 #28    H21 #20     2.731   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H91 #28    H81 #26     3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H91 #28    H82 #27     2.532    0.031    0.152   -0.122    0.000  2.970  0.022 
 H92 #29    N1 #1       3.402   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H92 #29    N11 #10     3.394   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H92 #29    H81 #26     2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H92 #29    H82 #27     2.404    0.104    0.274   -0.170    0.000  2.970  0.022 
 H101 #30   N1 #1       3.514   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H101 #30   C6 #8       3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H101 #30   C21 #11     3.367   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H101 #30   C51 #14     2.704    0.428    0.786   -0.358    0.000  3.599  0.028 
 H101 #30   C8 #15      2.801    0.260    0.545   -0.285    0.000  3.599  0.028 
 H101 #30   H51 #22     2.721   -0.012    0.065   -0.076    0.000  2.970  0.022 
 H101 #30   H81 #26     2.564    0.019    0.132   -0.112    0.000  2.970  0.022 
 H101 #30   H91 #28     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H101 #30   H92 #29     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H102 #31   C21 #11     2.772    0.340    0.656   -0.317    0.000  3.633  0.027 
 H102 #31   C51 #14     3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H102 #31   C8 #15      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H102 #31   H21 #20     2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H102 #31   H91 #28     2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H102 #31   H92 #29     2.439    0.078    0.234   -0.155    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAKBAS

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    O1 #2         7    O2 #3        32    O3 #4        32
 N1 #5        40    N2 #6        42    N3 #7        45    C1 #8         2
 C2 #9         2    C3 #10        2    C4 #11        1    C5 #12        2
 C6 #13        4    C7 #14        1    C8 #15       37    C9 #16       37
 C10 #17      37    C11 #18      37    C12 #19      37    C13 #20      37
 C14 #21       3    C15 #22       1    H1 #23       28    H4 #24        5
 H17 #25       5    H27 #26       5    H37 #27       5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H115 #32      5
 H215 #33      5    H315 #34      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SM     O1 #2       O=CR   O2 #3       O2N    O3 #4       O2N 
 N1 #5       NC=C   N2 #6       NSP    N3 #7       NO2    C1 #8       C=C 
 C2 #9       C=C    C3 #10      C=C    C4 #11      CR     C5 #12      C=C 
 C6 #13      CSP    C7 #14      CR     C8 #15      CB     C9 #16      CB  
 C10 #17     CB     C11 #18     CB     C12 #19     CB     C13 #20     CB  
 C14 #21     C=OR   C15 #22     CR     H1 #23      HNCC   H4 #24      HC  
 H17 #25     HC     H27 #26     HC     H37 #27     HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H115 #32    HC  
 H215 #33    HC     H315 #34    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.950    O1 #2     -0.570    O2 #3     -0.520    O3 #4     -0.520
 N1 #5     -0.600    N2 #6     -0.557    N3 #7      0.907    C1 #8      0.050
 C2 #9     -0.038    C3 #10    -0.124    C4 #11     0.420    C5 #12    -0.073
 C6 #13     0.492    C7 #14     0.138    C8 #15    -0.143    C9 #16    -0.150
 C10 #17   -0.150    C11 #18   -0.150    C12 #19   -0.150    C13 #20    0.133
 C14 #21    0.495    C15 #22    0.061    H1 #23     0.400    H4 #24     0.000
 H17 #25    0.000    H27 #26    0.000    H37 #27    0.000    H9 #28     0.150
 H10 #29    0.150    H11 #30    0.150    H12 #31    0.150    H115 #32   0.000
 H215 #33   0.000    H315 #34   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -1.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    C13 #20    0.000
 C14 #21    0.000    C15 #22    0.000    H1 #23     0.000    H4 #24     0.000
 H17 #25    0.000    H27 #26    0.000    H37 #27    0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H115 #32   0.000
 H215 #33   0.000    H315 #34   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     20.14939
 
 Bond Stretching          6.41037
 Angle Bending           21.80610
 Out-of-Plane Bending     0.04383
 Stretch-Bend            -2.19244
 Bond Torsion
     Rotatable Bonds      9.16296
     Ring Bonds          -3.25896
     Total Torsion        5.90400
 Nonbonded
     vdW Repulsion       88.08392
     vdW Attraction     -50.05399
     Net vdW             38.02993
 Electrostatic          -49.85240
 
     RMS gradient =  2.55E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #8         72    2     0      1.753    1.700    0.053     0.749     4.179
 O1 #2      C14 #21        7    3     0      1.230    1.222    0.008     0.055    12.950
 O2 #3      N3 #7         32   45     0      1.239    1.233    0.006     0.021     9.420
 O3 #4      N3 #7         32   45     0      1.239    1.233    0.006     0.024     9.420
 N1 #5      C1 #8         40    2     0      1.387    1.370    0.017     0.126     6.110
 N1 #5      C2 #9         40    2     0      1.377    1.370    0.007     0.021     6.110
 N1 #5      H1 #23        40   28     0      1.017    1.018   -0.001     0.000     6.576
 N2 #6      C6 #13        42    4     0      1.163    1.160    0.003     0.011    16.582
 N3 #7      C13 #20       45   37     0      1.459    1.431    0.028     0.248     4.705
 C1 #8      C5 #12         2    2     0      1.360    1.333    0.027     0.484     9.505
 C2 #9      C3 #10         2    2     0      1.347    1.333    0.014     0.134     9.505
 C2 #9      C7 #14         2    1     0      1.503    1.482    0.021     0.143     4.539
 C3 #10     C4 #11         2    1     0      1.521    1.482    0.039     0.465     4.539
 C3 #10     C14 #21        2    3     1      1.481    1.468    0.013     0.058     4.565
 C4 #11     C5 #12         1    2     0      1.538    1.482    0.056     0.911     4.539
 C4 #11     C8 #15         1   37     0      1.538    1.486    0.052     0.856     4.957
 C4 #11     H4 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #12     C6 #13         2    4     1      1.431    1.415    0.016     0.104     5.657
 C7 #14     H17 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #14     H27 #26        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #14     H37 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     C9 #16        37   37     0      1.413    1.374    0.039     0.563     5.573
 C8 #15     C13 #20       37   37     0      1.409    1.374    0.035     0.462     5.573
 C9 #16     C10 #17       37   37     0      1.398    1.374    0.024     0.217     5.573
 C9 #16     H9 #28        37    5     0      1.092    1.084    0.008     0.025     5.306
 C10 #17    C11 #18       37   37     0      1.391    1.374    0.017     0.112     5.573
 C10 #17    H10 #29       37    5     0      1.088    1.084    0.004     0.005     5.306
 C11 #18    C12 #19       37   37     0      1.393    1.374    0.019     0.133     5.573
 C11 #18    H11 #30       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #19    C13 #20       37   37     0      1.407    1.374    0.033     0.416     5.573
 C12 #19    H12 #31       37    5     0      1.088    1.084    0.004     0.006     5.306
 C14 #21    C15 #22        3    1     0      1.505    1.492    0.013     0.053     4.190
 C15 #22    H115 #32       1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #22    H215 #33       1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #22    H315 #34       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     6.4104


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #5      C2     2   40    2    0     126.834    120.651      6.183      0.800      0.997
 C1   N1 #5      H1     2   40   28    0     110.687    111.053     -0.366      0.002      0.767
 C2   N1 #5      H1     2   40   28    0     120.266    111.053      9.213      1.335      0.767
 O2   N3 #7      O3    32   45   32    0     124.848    128.036     -3.188      0.334      1.467
 O2   N3 #7      C13   32   45   37    0     117.651    117.857     -0.206      0.001      1.298
 O3   N3 #7      C13   32   45   37    0     117.436    117.857     -0.421      0.005      1.298
 S1   C1 #8      N1    72    2   40    0     115.273    135.317    -20.044      8.232      0.820
 S1   C1 #8      C5    72    2    2    0     127.276    134.269     -6.993      0.866      0.770
 N1   C1 #8      C5    40    2    2    0     117.447    126.830     -9.383      1.590      0.773
 N1   C2 #9      C3    40    2    2    0     118.432    126.830     -8.398      1.265      0.773
 N1   C2 #9      C7    40    2    1    0     116.026    118.515     -2.489      0.136      0.982
 C3   C2 #9      C7     2    2    1    0     125.534    122.141      3.393      0.166      0.672
 C2   C3 #10     C4     2    2    1    0     121.230    122.141     -0.911      0.012      0.672
 C2   C3 #10     C14    2    2    3    1     120.588    111.297      9.291      0.964      0.545
 C4   C3 #10     C14    1    2    3    1     118.137    116.104      2.033      0.062      0.698
 C3   C4 #11     C5     2    1    2    0     113.275    111.453      1.822      0.080      1.113
 C3   C4 #11     C8     2    1   37    0     110.874    111.446     -0.572      0.007      0.985
 C3   C4 #11     H4     2    1    5    0     106.450    110.292     -3.842      0.210      0.632
 C5   C4 #11     C8     2    1   37    0     110.883    111.446     -0.563      0.007      0.985
 C5   C4 #11     H4     2    1    5    0     104.427    110.292     -5.865      0.496      0.632
 C8   C4 #11     H4    37    1    5    0     110.648    109.491      1.157      0.018      0.627
 C1   C5 #12     C4     2    2    1    0     120.999    122.141     -1.142      0.019      0.672
 C1   C5 #12     C6     2    2    4    1     123.009    121.053      1.956      0.075      0.902
 C4   C5 #12     C6     1    2    4    1     115.984    121.613     -5.629      0.611      0.846
 N2   C6 #13     C5    42    4    2    1     171.959    180.000     -8.041      0.671      0.474
 C2   C7 #14     H17    2    1    5    0     110.083    110.292     -0.209      0.001      0.632
 C2   C7 #14     H27    2    1    5    0     113.508    110.292      3.216      0.140      0.632
 C2   C7 #14     H37    2    1    5    0     110.011    110.292     -0.281      0.001      0.632
 H17  C7 #14     H27    5    1    5    0     107.320    108.836     -1.516      0.026      0.516
 H17  C7 #14     H37    5    1    5    0     108.235    108.836     -0.601      0.004      0.516
 H27  C7 #14     H37    5    1    5    0     107.504    108.836     -1.332      0.020      0.516
 C4   C8 #15     C9     1   37   37    0     118.424    120.419     -1.995      0.071      0.803
 C4   C8 #15     C13    1   37   37    0     124.743    120.419      4.324      0.319      0.803
 C9   C8 #15     C13   37   37   37    0     116.816    119.977     -3.161      0.150      0.669
 C8   C9 #16     C10   37   37   37    0     121.674    119.977      1.697      0.042      0.669
 C8   C9 #16     H9    37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C10  C9 #16     H9    37   37    5    0     118.336    120.571     -2.235      0.063      0.563
 C9   C10 #17    C11   37   37   37    0     120.280    119.977      0.303      0.001      0.669
 C9   C10 #17    H10   37   37    5    0     119.448    120.571     -1.123      0.016      0.563
 C11  C10 #17    H10   37   37    5    0     120.269    120.571     -0.302      0.001      0.563
 C10  C11 #18    C12   37   37   37    0     119.667    119.977     -0.310      0.001      0.669
 C10  C11 #18    H11   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C12  C11 #18    H11   37   37    5    0     120.302    120.571     -0.269      0.001      0.563
 C11  C12 #19    C13   37   37   37    0     119.943    119.977     -0.034      0.000      0.669
 C11  C12 #19    H12   37   37    5    0     119.260    120.571     -1.311      0.021      0.563
 C13  C12 #19    H12   37   37    5    0     120.797    120.571      0.226      0.001      0.563
 N3   C13 #20    C8    45   37   37    0     122.185    112.337      9.848      2.206      1.114
 N3   C13 #20    C12   45   37   37    0     116.192    112.337      3.855      0.353      1.114
 C8   C13 #20    C12   37   37   37    0     121.617    119.977      1.640      0.039      0.669
 O1   C14 #21    C3     7    3    2    1     120.816    122.623     -1.807      0.068      0.936
 O1   C14 #21    C15    7    3    1    0     121.868    124.410     -2.542      0.135      0.938
 C3   C14 #21    C15    2    3    1    1     117.277    116.853      0.424      0.004      1.106
 C14  C15 #22    H115   3    1    5    0     109.369    108.385      0.984      0.014      0.650
 C14  C15 #22    H215   3    1    5    0     111.263    108.385      2.878      0.116      0.650
 C14  C15 #22    H315   3    1    5    0     109.091    108.385      0.706      0.007      0.650
 H115 C15 #22    H215   5    1    5    0     108.401    108.836     -0.435      0.002      0.516
 H115 C15 #22    H315   5    1    5    0     109.806    108.836      0.970      0.011      0.516
 H215 C15 #22    H315   5    1    5    0     108.895    108.836      0.059      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    21.8061


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #5      C2     2   40    2    0     126.834      6.183      0.017      0.080      0.300
 C2   N1 #5      C1     2   40    2    0     126.834      6.183      0.007      0.032      0.300
 C1   N1 #5      H1     2   40   28    0     110.687     -0.366      0.017     -0.005      0.342
 H1   N1 #5      C1    28   40    2    0     110.687     -0.366     -0.001      0.000      0.156
 C2   N1 #5      H1     2   40   28    0     120.266      9.213      0.007      0.055      0.342
 H1   N1 #5      C2    28   40    2    0     120.266      9.213     -0.001     -0.003      0.156
 O2   N3 #7      O3    32   45   32    0     124.848     -3.188      0.006     -0.013      0.300
 O3   N3 #7      O2    32   45   32    0     124.848     -3.188      0.006     -0.014      0.300
 O2   N3 #7      C13   32   45   37    0     117.651     -0.206      0.006     -0.001      0.300
 C13  N3 #7      O2    37   45   32    0     117.651     -0.206      0.028     -0.004      0.300
 O3   N3 #7      C13   32   45   37    0     117.436     -0.421      0.006     -0.002      0.300
 C13  N3 #7      O3    37   45   32    0     117.436     -0.421      0.028     -0.009      0.300
 S1   C1 #8      N1    72    2   40    0     115.273    -20.044      0.053     -1.323      0.500
 N1   C1 #8      S1    40    2   72    0     115.273    -20.044      0.017     -0.260      0.300
 S1   C1 #8      C5    72    2    2    0     127.276     -6.993      0.053     -0.462      0.500
 C5   C1 #8      S1     2    2   72    0     127.276     -6.993      0.027     -0.144      0.300
 N1   C1 #8      C5    40    2    2    0     117.447     -9.383      0.017     -0.158      0.390
 C5   C1 #8      N1     2    2   40    0     117.447     -9.383      0.027     -0.186      0.289
 N1   C2 #9      C3    40    2    2    0     118.432     -8.398      0.007     -0.057      0.390
 C3   C2 #9      N1     2    2   40    0     118.432     -8.398      0.014     -0.086      0.289
 N1   C2 #9      C7    40    2    1    0     116.026     -2.489      0.007     -0.013      0.300
 C7   C2 #9      N1     1    2   40    0     116.026     -2.489      0.021     -0.040      0.300
 C3   C2 #9      C7     2    2    1    0     125.534      3.393      0.014      0.025      0.207
 C7   C2 #9      C3     1    2    2    0     125.534      3.393      0.021      0.037      0.203
 C2   C3 #10     C4     2    2    1    0     121.230     -0.911      0.014     -0.007      0.207
 C4   C3 #10     C2     1    2    2    0     121.230     -0.911      0.039     -0.018      0.203
 C2   C3 #10     C14    2    2    3    2     120.588      9.291      0.014      0.051      0.155
 C14  C3 #10     C2     3    2    2    2     120.588      9.291      0.013      0.035      0.112
 C4   C3 #10     C14    1    2    3    2     118.137      2.033      0.039      0.049      0.244
 C14  C3 #10     C4     3    2    1    2     118.137      2.033      0.013      0.020      0.292
 C3   C4 #11     C5     2    1    2    0     113.275      1.822      0.039      0.051      0.282
 C5   C4 #11     C3     2    1    2    0     113.275      1.822      0.056      0.072      0.282
 C3   C4 #11     C8     2    1   37    0     110.874     -0.572      0.039     -0.017      0.300
 C8   C4 #11     C3    37    1    2    0     110.874     -0.572      0.052     -0.022      0.300
 C3   C4 #11     H4     2    1    5    0     106.450     -3.842      0.039     -0.089      0.234
 H4   C4 #11     C3     5    1    2    0     106.450     -3.842      0.002     -0.002      0.088
 C5   C4 #11     C8     2    1   37    0     110.883     -0.563      0.056     -0.024      0.300
 C8   C4 #11     C5    37    1    2    0     110.883     -0.563      0.052     -0.022      0.300
 C5   C4 #11     H4     2    1    5    0     104.427     -5.865      0.056     -0.192      0.234
 H4   C4 #11     C5     5    1    2    0     104.427     -5.865      0.002     -0.003      0.088
 C8   C4 #11     H4    37    1    5    0     110.648      1.157      0.052      0.043      0.287
 H4   C4 #11     C8     5    1   37    0     110.648      1.157      0.002      0.000      0.074
 C1   C5 #12     C4     2    2    1    0     120.999     -1.142      0.027     -0.016      0.207
 C4   C5 #12     C1     1    2    2    0     120.999     -1.142      0.056     -0.032      0.203
 C1   C5 #12     C6     2    2    4    2     123.009      1.956      0.027      0.040      0.300
 C6   C5 #12     C1     4    2    2    2     123.009      1.956      0.016      0.024      0.300
 C4   C5 #12     C6     1    2    4    2     115.984     -5.629      0.056     -0.237      0.300
 C6   C5 #12     C4     4    2    1    2     115.984     -5.629      0.016     -0.069      0.300
 C2   C7 #14     H17    2    1    5    0     110.083     -0.209      0.021     -0.003      0.234
 H17  C7 #14     C2     5    1    2    0     110.083     -0.209      0.002      0.000      0.088
 C2   C7 #14     H27    2    1    5    0     113.508      3.216      0.021      0.040      0.234
 H27  C7 #14     C2     5    1    2    0     113.508      3.216      0.000      0.000      0.088
 C2   C7 #14     H37    2    1    5    0     110.011     -0.281      0.021     -0.004      0.234
 H37  C7 #14     C2     5    1    2    0     110.011     -0.281      0.002      0.000      0.088
 H17  C7 #14     H27    5    1    5    0     107.320     -1.516      0.002     -0.001      0.115
 H27  C7 #14     H17    5    1    5    0     107.320     -1.516      0.000      0.000      0.115
 H17  C7 #14     H37    5    1    5    0     108.235     -0.601      0.002      0.000      0.115
 H37  C7 #14     H17    5    1    5    0     108.235     -0.601      0.002      0.000      0.115
 H27  C7 #14     H37    5    1    5    0     107.504     -1.332      0.000      0.000      0.115
 H37  C7 #14     H27    5    1    5    0     107.504     -1.332      0.002     -0.001      0.115
 C4   C8 #15     C9     1   37   37    0     118.424     -1.995      0.052     -0.125      0.485
 C9   C8 #15     C4    37   37    1    0     118.424     -1.995      0.039     -0.061      0.311
 C4   C8 #15     C13    1   37   37    0     124.743      4.324      0.052      0.272      0.485
 C13  C8 #15     C4    37   37    1    0     124.743      4.324      0.035      0.119      0.311
 C9   C8 #15     C13   37   37   37    0     116.816     -3.161      0.039      0.127     -0.411
 C13  C8 #15     C9    37   37   37    0     116.816     -3.161      0.035      0.115     -0.411
 C8   C9 #16     C10   37   37   37    0     121.674      1.697      0.039     -0.068     -0.411
 C10  C9 #16     C8    37   37   37    0     121.674      1.697      0.024     -0.042     -0.411
 C8   C9 #16     H9    37   37    5    0     119.983     -0.588      0.039     -0.014      0.250
 H9   C9 #16     C8     5   37   37    0     119.983     -0.588      0.008     -0.003      0.279
 C10  C9 #16     H9    37   37    5    0     118.336     -2.235      0.024     -0.033      0.250
 H9   C9 #16     C10    5   37   37    0     118.336     -2.235      0.008     -0.013      0.279
 C9   C10 #17    C11   37   37   37    0     120.280      0.303      0.024     -0.007     -0.411
 C11  C10 #17    C9    37   37   37    0     120.280      0.303      0.017     -0.005     -0.411
 C9   C10 #17    H10   37   37    5    0     119.448     -1.123      0.024     -0.017      0.250
 H10  C10 #17    C9     5   37   37    0     119.448     -1.123      0.004     -0.003      0.279
 C11  C10 #17    H10   37   37    5    0     120.269     -0.302      0.017     -0.003      0.250
 H10  C10 #17    C11    5   37   37    0     120.269     -0.302      0.004     -0.001      0.279
 C10  C11 #18    C12   37   37   37    0     119.667     -0.310      0.017      0.005     -0.411
 C12  C11 #18    C10   37   37   37    0     119.667     -0.310      0.019      0.006     -0.411
 C10  C11 #18    H11   37   37    5    0     120.031     -0.540      0.017     -0.006      0.250
 H11  C11 #18    C10    5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C12  C11 #18    H11   37   37    5    0     120.302     -0.269      0.019     -0.003      0.250
 H11  C11 #18    C12    5   37   37    0     120.302     -0.269      0.003      0.000      0.279
 C11  C12 #19    C13   37   37   37    0     119.943     -0.034      0.019      0.001     -0.411
 C13  C12 #19    C11   37   37   37    0     119.943     -0.034      0.033      0.001     -0.411
 C11  C12 #19    H12   37   37    5    0     119.260     -1.311      0.019     -0.015      0.250
 H12  C12 #19    C11    5   37   37    0     119.260     -1.311      0.004     -0.004      0.279
 C13  C12 #19    H12   37   37    5    0     120.797      0.226      0.033      0.005      0.250
 H12  C12 #19    C13    5   37   37    0     120.797      0.226      0.004      0.001      0.279
 N3   C13 #20    C8    45   37   37    0     122.185      9.848      0.028      0.207      0.300
 C8   C13 #20    N3    37   37   45    0     122.185      9.848      0.035      0.261      0.300
 N3   C13 #20    C12   45   37   37    0     116.192      3.855      0.028      0.081      0.300
 C12  C13 #20    N3    37   37   45    0     116.192      3.855      0.033      0.097      0.300
 C8   C13 #20    C12   37   37   37    0     121.617      1.640      0.035     -0.060     -0.411
 C12  C13 #20    C8    37   37   37    0     121.617      1.640      0.033     -0.056     -0.411
 O1   C14 #21    C3     7    3    2    1     120.816     -1.807      0.008     -0.028      0.794
 C3   C14 #21    O1     2    3    7    1     120.816     -1.807      0.013     -0.013      0.214
 O1   C14 #21    C15    7    3    1    0     121.868     -2.542      0.008     -0.042      0.856
 C15  C14 #21    O1     1    3    7    0     121.868     -2.542      0.013     -0.013      0.154
 C3   C14 #21    C15    2    3    1    2     117.277      0.424      0.013      0.006      0.409
 C15  C14 #21    C3     1    3    2    2     117.277      0.424      0.013      0.004      0.246
 C14  C15 #22    H115   3    1    5    0     109.369      0.984      0.013      0.005      0.157
 H115 C15 #22    C14    5    1    3    0     109.369      0.984      0.000      0.000      0.115
 C14  C15 #22    H215   3    1    5    0     111.263      2.878      0.013      0.015      0.157
 H215 C15 #22    C14    5    1    3    0     111.263      2.878      0.000      0.000      0.115
 C14  C15 #22    H315   3    1    5    0     109.091      0.706      0.013      0.004      0.157
 H315 C15 #22    C14    5    1    3    0     109.091      0.706      0.000      0.000      0.115
 H115 C15 #22    H215   5    1    5    0     108.401     -0.435      0.000      0.000      0.115
 H215 C15 #22    H115   5    1    5    0     108.401     -0.435      0.000      0.000      0.115
 H115 C15 #22    H315   5    1    5    0     109.806      0.970      0.000      0.000      0.115
 H315 C15 #22    H115   5    1    5    0     109.806      0.970      0.000      0.000      0.115
 H215 C15 #22    H315   5    1    5    0     108.895      0.059      0.000      0.000      0.115
 H315 C15 #22    H215   5    1    5    0     108.895      0.059      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.1924


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   H1 #23         2 40  2 28        15.935      -0.028     -0.005
 C1   N1   H1   C2 #9          2 40 28  2       -13.585      -0.020     -0.005
 C2   N1   H1   C1 #8          2 40 28  2        14.739      -0.024     -0.005
 O2   N3   O3   C13 #20       32 45 32 37         2.678       0.024      0.150
 O2   N3   C13  O3 #4         32 45 37 32        -2.481       0.020      0.150
 O3   N3   C13  O2 #3         32 45 37 32         2.476       0.020      0.150
 S1   C1   N1   C5 #12        72  2 40  2        -0.546       0.000      0.020
 S1   C1   C5   N1 #5         72  2  2 40         0.620       0.000      0.020
 N1   C1   C5   S1 #1         40  2  2 72        -0.556       0.000      0.020
 N1   C2   C3   C7 #14        40  2  2  1         0.900       0.000      0.020
 N1   C2   C7   C3 #10        40  2  1  2        -0.881       0.000      0.020
 C3   C2   C7   N1 #5          2  2  1 40         0.972       0.000      0.020
 C2   C3   C4   C14 #21        2  2  1  3         2.143       0.003      0.026
 C2   C3   C14  C4 #11         2  2  3  1        -2.129       0.003      0.026
 C4   C3   C14  C2 #9          1  2  3  2         2.078       0.002      0.026
 C1   C5   C4   C6 #13         2  2  1  4        -0.953       0.000      0.020
 C1   C5   C6   C4 #11         2  2  4  1         0.975       0.000      0.020
 C4   C5   C6   C1 #8          1  2  4  2        -0.909       0.000      0.020
 C4   C8   C9   C13 #20        1 37 37 37         1.243       0.001      0.040
 C4   C8   C13  C9 #16         1 37 37 37        -1.330       0.002      0.040
 C9   C8   C13  C4 #11        37 37 37  1         1.225       0.001      0.040
 C8   C9   C10  H9 #28        37 37 37  5        -0.788       0.000      0.015
 C8   C9   H9   C10 #17       37 37  5 37         0.774       0.000      0.015
 C10  C9   H9   C8 #15        37 37  5 37        -0.761       0.000      0.015
 C9   C10  C11  H10 #29       37 37 37  5        -0.495       0.000      0.015
 C9   C10  H10  C11 #18       37 37  5 37         0.491       0.000      0.015
 C11  C10  H10  C9 #16        37 37  5 37        -0.495       0.000      0.015
 C10  C11  C12  H11 #30       37 37 37  5        -0.127       0.000      0.015
 C10  C11  H11  C12 #19       37 37  5 37         0.128       0.000      0.015
 C12  C11  H11  C10 #17       37 37  5 37        -0.128       0.000      0.015
 C11  C12  C13  H12 #31       37 37 37  5         0.000       0.000      0.015
 C11  C12  H12  C13 #20       37 37  5 37         0.000       0.000      0.015
 C13  C12  H12  C11 #18       37 37  5 37         0.000       0.000      0.015
 N3   C13  C8   C12 #19       45 37 37 37        -0.780       0.000      0.035
 N3   C13  C12  C8 #15        45 37 37 37         0.735       0.000      0.035
 C8   C13  C12  N3 #7         37 37 37 45        -0.775       0.000      0.035
 O1   C14  C3   C15 #22        7  3  2  1         1.977       0.012      0.138
 O1   C14  C15  C3 #10         7  3  1  2        -1.999       0.012      0.138
 C3   C14  C15  O1 #2          2  3  1  7         1.910       0.011      0.138

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0438


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #8      N1 #5      C2       72   2  40   2     0     168.462     0.148   0.000   3.700   0.000
 S1   C1 #8      N1 #5      H1       72   2  40  28     0       5.528     0.034   0.000   3.700   0.000
 S1   C1 #8      C5 #12     C4       72   2   2   1     0     179.873     0.000   0.000  12.000   0.000
 S1   C1 #8      C5 #12     C6       72   2   2   4     0      -1.264     0.006   0.000  12.000   0.000
 O1   C14 #21    C3 #10     C2        7   3   2   2     1     -79.133     2.123   0.362   1.978   0.000
 O1   C14 #21    C3 #10     C4        7   3   2   1     1     103.281     1.506  -0.401   2.028  -0.318
 O1   C14 #21    C15 #22    H115      7   3   1   5     0     -46.863    -0.159   0.659  -1.407   0.308
 O1   C14 #21    C15 #22    H215      7   3   1   5     0    -166.589    -0.030   0.659  -1.407   0.308
 O1   C14 #21    C15 #22    H315      7   3   1   5     0      73.252    -0.830   0.659  -1.407   0.308
 O2   N3 #7      C13 #20    C8       32  45  37  37     0     -48.766     1.018   0.000   1.800   0.000
 O2   N3 #7      C13 #20    C12      32  45  37  37     0     130.366     1.045   0.000   1.800   0.000
 O3   N3 #7      C13 #20    C8       32  45  37  37     0     134.030     0.930   0.000   1.800   0.000
 O3   N3 #7      C13 #20    C12      32  45  37  37     0     -46.839     0.958   0.000   1.800   0.000
 N1   C1 #8      C5 #12     C4       40   2   2   1     0      -0.826     0.002   0.000  12.000   0.000
 N1   C1 #8      C5 #12     C6       40   2   2   4     0     178.037     0.014   0.000  12.000   0.000
 N1   C2 #9      C3 #10     C4       40   2   2   1     0       1.559     0.009   0.000  12.000   0.000
 N1   C2 #9      C3 #10     C14      40   2   2   3     0    -175.951     0.060   0.000  12.000   0.000
 N1   C2 #9      C7 #14     H17      40   2   1   5     0      57.719     0.000   0.000   0.000   0.000
 N1   C2 #9      C7 #14     H27      40   2   1   5     0     178.030     0.000   0.000   0.000   0.000
 N1   C2 #9      C7 #14     H37      40   2   1   5     0     -61.473     0.000   0.000   0.000   0.000
 N3   C13 #20    C8 #15     C4       45  37  37   1     0      -3.052     0.020   0.000   7.000   0.000
 N3   C13 #20    C8 #15     C9       45  37  37  37     0     178.438     0.005   0.000   7.000   0.000
 N3   C13 #20    C12 #19    C11      45  37  37  37     0    -178.709     0.004   0.000   7.000   0.000
 N3   C13 #20    C12 #19    H12      45  37  37   5     0       1.253     0.003   0.000   7.000   0.000
 C1   N1 #5      C2 #9      C3        2  40   2   2     0      10.636     0.126   0.000   3.700   0.000
 C1   N1 #5      C2 #9      C7        2  40   2   1     0    -168.363     0.151   0.000   3.700   0.000
 C1   C5 #12     C4 #11     C3        2   2   1   2     0      10.737    -0.755  -0.293   0.115  -0.508
 C1   C5 #12     C4 #11     C8        2   2   1  37     0    -114.661    -0.637   0.000   0.000  -0.650
 C1   C5 #12     C4 #11     H4        2   2   1   5     0     126.138    -0.686   0.501  -0.410  -0.535
 C2   N1 #5      C1 #8      C5        2  40   2   2     0     -10.923     0.133   0.000   3.700   0.000
 C2   C3 #10     C4 #11     C5        2   2   1   2     0     -11.145    -0.752  -0.293   0.115  -0.508
 C2   C3 #10     C4 #11     C8        2   2   1  37     0     114.258    -0.635   0.000   0.000  -0.650
 C2   C3 #10     C4 #11     H4        2   2   1   5     0    -125.337    -0.692   0.501  -0.410  -0.535
 C2   C3 #10     C14 #21    C15       2   2   3   1     1      98.643     1.030  -0.325   1.553  -0.487
 C3   C2 #9      N1 #5      H1        2   2  40  28     0     172.101     0.049   0.000   3.756  -0.530
 C3   C2 #9      C7 #14     H17       2   2   1   5     0    -121.199    -0.714   0.501  -0.410  -0.535
 C3   C2 #9      C7 #14     H27       2   2   1   5     0      -0.888    -0.034   0.501  -0.410  -0.535
 C3   C2 #9      C7 #14     H37       2   2   1   5     0     119.609    -0.718   0.501  -0.410  -0.535
 C3   C4 #11     C5 #12     C6        2   1   2   4     2    -168.203     0.000   0.000   0.000   0.000
 C3   C4 #11     C8 #15     C9        2   1  37  37     0     -66.866     0.006   0.000   0.000   0.200
 C3   C4 #11     C8 #15     C13       2   1  37  37     0     114.646     0.196   0.000   0.000   0.200
 C3   C14 #21    C15 #22    H115      2   3   1   5     2     135.386     0.097   0.000   0.000   0.115
 C3   C14 #21    C15 #22    H215      2   3   1   5     2      15.660     0.097   0.000   0.000   0.115
 C3   C14 #21    C15 #22    H315      2   3   1   5     2    -104.499     0.097   0.000   0.000   0.115
 C4   C3 #10     C2 #9      C7        1   2   2   1     0    -179.547     0.001  -0.403  12.000   0.000
 C4   C3 #10     C14 #21    C15       1   2   3   1     1     -78.943     1.956   0.136   1.798   0.630
 C4   C8 #15     C9 #16     C10       1  37  37  37     0    -178.185     0.007   0.000   7.000   0.000
 C4   C8 #15     C9 #16     H9        1  37  37   5     0       0.906     0.002   0.000   7.000   0.000
 C4   C8 #15     C13 #20    C12       1  37  37  37     0     177.864     0.010   0.000   7.000   0.000
 C5   C1 #8      N1 #5      H1        2   2  40  28     0    -173.857     0.029   0.000   3.756  -0.530
 C5   C4 #11     C3 #10     C14       2   1   2   3     2     166.425     0.000   0.000   0.000   0.000
 C5   C4 #11     C8 #15     C9        2   1  37  37     0      59.869     0.000   0.000   0.000   0.200
 C5   C4 #11     C8 #15     C13       2   1  37  37     0    -118.619     0.200   0.000   0.000   0.200
 C6   C5 #12     C4 #11     C8        4   2   1  37     2      66.399     0.000   0.000   0.000   0.000
 C6   C5 #12     C4 #11     H4        4   2   1   5     2     -52.801     0.000   0.000   0.000   0.000
 C7   C2 #9      N1 #5      H1        1   2  40  28     0      -6.897     0.053   0.000   3.700   0.000
 C7   C2 #9      C3 #10     C14       1   2   2   3     0       2.943     0.032   0.000  12.000   0.000
 C8   C4 #11     C3 #10     C14      37   1   2   3     2     -68.172     0.000   0.000   0.000   0.000
 C8   C9 #16     C10 #17    C11      37  37  37  37     0       0.022     0.000   0.000   7.000   0.000
 C8   C9 #16     C10 #17    H10      37  37  37   5     0     179.453     0.001   0.000   7.000   0.000
 C8   C13 #20    C12 #19    C11      37  37  37  37     0       0.428     0.000   0.000   7.000   0.000
 C8   C13 #20    C12 #19    H12      37  37  37   5     0    -179.611     0.000   0.000   7.000   0.000
 C9   C8 #15     C4 #11     H4       37  37   1   5     0     175.257     0.003   0.000  -0.420   0.391
 C9   C8 #15     C13 #20    C12      37  37  37  37     0      -0.646     0.001   0.000   7.000   0.000
 C9   C10 #17    C11 #18    C12      37  37  37  37     0      -0.263     0.000   0.000   7.000   0.000
 C9   C10 #17    C11 #18    H11      37  37  37   5     0     179.590     0.000   0.000   7.000   0.000
 C10  C9 #16     C8 #15     C13      37  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 C10  C11 #18    C12 #19    C13      37  37  37  37     0       0.043     0.000   0.000   7.000   0.000
 C10  C11 #18    C12 #19    H12      37  37  37   5     0    -179.919     0.000   0.000   7.000   0.000
 C11  C10 #17    C9 #16     H9       37  37  37   5     0    -179.083     0.002   0.000   7.000   0.000
 C12  C11 #18    C10 #17    H10      37  37  37   5     0    -179.690     0.000   0.000   7.000   0.000
 C13  C8 #15     C4 #11     H4       37  37   1   5     0      -3.231     0.387   0.000  -0.420   0.391
 C13  C8 #15     C9 #16     H9       37  37  37   5     0     179.514     0.001   0.000   7.000   0.000
 C13  C12 #19    C11 #18    H11      37  37  37   5     0    -179.809     0.000   0.000   7.000   0.000
 C14  C3 #10     C4 #11     H4        3   2   1   5     2      52.232    -0.004   0.000   0.000  -0.108
 H9   C9 #16     C10 #17    H10       5  37  37   5     0       0.348     0.000   0.000   7.000   0.000
 H10  C10 #17    C11 #18    H11       5  37  37   5     0       0.163     0.000   0.000   7.000   0.000
 H11  C11 #18    C12 #19    H12       5  37  37   5     0       0.228     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.9040


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -2.660    38.030    88.084   -50.054   -49.852     9.163

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      O1 #2       3.793   -0.067    0.033   -0.100   25.615  3.559  0.076 
 N2 #6      S1 #1       4.024   -0.069    0.339   -0.408   43.141  4.379  0.118 
 N3 #7      N2 #6       4.334   -0.057    0.022   -0.080  -38.274  3.962  0.072 
 C1 #8      N2 #6       3.570    0.017    0.329   -0.311   -1.916  4.055  0.068 
 C2 #9      S1 #1       3.989   -0.006    0.533   -0.539    2.237  4.478  0.127 
 C2 #9      O1 #2       3.134    0.359    0.876   -0.517    1.703  3.916  0.061 
 C3 #10     S1 #1       4.589   -0.124    0.093   -0.216    8.419  4.478  0.127 
 C3 #10     O2 #3       3.636   -0.038    0.185   -0.223    5.799  3.955  0.064 
 C3 #10     N3 #7       4.051   -0.069    0.085   -0.153   -9.092  4.115  0.069 
 C3 #10     C1 #8       2.859    3.161    4.765   -1.604   -0.530  4.193  0.068 
 C4 #11     S1 #1       4.206   -0.108    0.203   -0.311  -23.345  4.393  0.117 
 C4 #11     O1 #2       3.401   -0.027    0.223   -0.250  -17.272  3.747  0.067 
 C4 #11     O2 #3       3.018    0.454    1.064   -0.610  -23.633  3.795  0.069 
 C4 #11     O3 #4       4.078   -0.059    0.027   -0.086  -17.563  3.795  0.069 
 C4 #11     N1 #5       2.793    1.996    3.232   -1.236  -22.069  3.914  0.070 
 C4 #11     N2 #6       3.478    0.002    0.304   -0.302  -16.516  3.914  0.070 
 C4 #11     N3 #7       3.063    0.773    1.540   -0.767   30.467  3.984  0.070 
 C5 #12     O2 #3       4.311   -0.052    0.021   -0.073    2.899  3.955  0.064 
 C5 #12     N3 #7       4.159   -0.069    0.060   -0.129   -5.238  4.115  0.069 
 C5 #12     C2 #9       2.850    3.261    4.897   -1.635    0.240  4.193  0.068 
 C6 #13     S1 #1       3.208    3.312    5.438   -2.127  -35.743  4.463  0.126 
 C6 #13     N1 #5       3.693   -0.037    0.206   -0.243  -19.649  4.032  0.068 
 C6 #13     N3 #7       4.146   -0.069    0.059   -0.128   35.320  4.093  0.070 
 C6 #13     C2 #9       4.275   -0.066    0.050   -0.116   -1.443  4.174  0.068 
 C6 #13     C3 #10      3.844   -0.042    0.190   -0.232   -3.896  4.174  0.068 
 C7 #14     S1 #1       5.021   -0.077    0.020   -0.097   -8.598  4.393  0.117 
 C7 #14     O1 #2       3.346   -0.006    0.272   -0.278   -7.703  3.747  0.067 
 C7 #14     C1 #8       3.771   -0.044    0.176   -0.221    0.450  4.075  0.067 
 C7 #14     C4 #11      3.928   -0.068    0.070   -0.138    3.633  3.938  0.068 
 C7 #14     C5 #12      4.337   -0.059    0.030   -0.088   -0.766  4.075  0.067 
 C8 #15     S1 #1       5.102   -0.085    0.023   -0.108    8.786  4.478  0.127 
 C8 #15     O1 #2       3.509   -0.010    0.238   -0.249    7.631  3.916  0.061 
 C8 #15     O2 #3       2.942    1.118    1.992   -0.874    6.212  3.955  0.064 
 C8 #15     O3 #4       3.491    0.012    0.303   -0.290    5.249  3.955  0.064 
 C8 #15     N1 #5       3.832   -0.058    0.139   -0.196    7.365  4.055  0.068 
 C8 #15     N2 #6       3.805   -0.054    0.151   -0.206    6.886  4.055  0.068 
 C8 #15     C1 #8       3.548    0.121    0.523   -0.402   -0.497  4.193  0.068 
 C8 #15     C2 #9       3.523    0.146    0.567   -0.421    0.382  4.193  0.068 
 C8 #15     C6 #13      3.098    1.206    2.138   -0.932   -5.586  4.174  0.068 
 C9 #16     S1 #1       5.067   -0.087    0.025   -0.113    9.248  4.478  0.127 
 C9 #16     O1 #2       3.932   -0.061    0.058   -0.119    7.131  3.916  0.061 
 C9 #16     O2 #3       4.278   -0.054    0.023   -0.077    5.985  3.955  0.064 
 C9 #16     N1 #5       3.852   -0.060    0.130   -0.190    7.660  4.055  0.068 
 C9 #16     N2 #6       4.461   -0.053    0.020   -0.073    6.151  4.055  0.068 
 C9 #16     N3 #7       3.768   -0.037    0.209   -0.246   -8.874  4.115  0.069 
 C9 #16     C1 #8       3.697    0.015    0.323   -0.308   -0.665  4.193  0.068 
 C9 #16     C2 #9       3.725    0.002    0.295   -0.293    0.504  4.193  0.068 
 C9 #16     C3 #10      3.123    1.158    2.072   -0.914    1.458  4.193  0.068 
 C9 #16     C5 #12      3.070    1.433    2.452   -1.019    0.877  4.193  0.068 
 C9 #16     C6 #13      3.720   -0.003    0.284   -0.287   -6.502  4.174  0.068 
 C10 #17    N3 #7       4.240   -0.067    0.047   -0.114  -10.532  4.115  0.069 
 C10 #17    C3 #10      4.426   -0.061    0.034   -0.095    1.378  4.193  0.068 
 C10 #17    C4 #11      3.840   -0.055    0.141   -0.196   -4.032  4.075  0.067 
 C10 #17    C5 #12      4.366   -0.064    0.040   -0.104    0.826  4.193  0.068 
 C10 #17    C6 #13      4.771   -0.044    0.012   -0.056   -5.084  4.174  0.068 
 C11 #18    O3 #4       4.168   -0.059    0.033   -0.091    6.141  3.955  0.064 
 C11 #18    N3 #7       3.724   -0.025    0.241   -0.265   -8.978  4.115  0.069 
 C11 #18    C4 #11      4.377   -0.057    0.026   -0.083   -4.725  4.075  0.067 
 C11 #18    C8 #15      2.841    3.367    5.035   -1.669    1.854  4.193  0.068 
 C12 #19    O2 #3       3.412    0.060    0.397   -0.337    5.612  3.955  0.064 
 C12 #19    O3 #4       2.816    1.885    3.039   -1.155    6.778  3.955  0.064 
 C12 #19    C3 #10      4.793   -0.045    0.012   -0.056    1.273  4.193  0.068 
 C12 #19    C4 #11      3.898   -0.061    0.117   -0.178   -3.973  4.075  0.067 
 C12 #19    C5 #12      4.800   -0.044    0.012   -0.056    0.752  4.193  0.068 
 C12 #19    C9 #16      2.785    4.095    5.988   -1.893    1.977  4.193  0.068 
 C13 #20    O1 #2       4.041   -0.058    0.041   -0.099   -6.153  3.916  0.061 
 C13 #20    N2 #6       4.181   -0.065    0.046   -0.111   -5.816  4.055  0.068 
 C13 #20    C1 #8       4.831   -0.043    0.011   -0.054    0.452  4.193  0.068 
 C13 #20    C2 #9       4.785   -0.045    0.012   -0.057   -0.349  4.193  0.068 
 C13 #20    C3 #10      3.612    0.067    0.425   -0.358   -1.120  4.193  0.068 
 C13 #20    C5 #12      3.653    0.039    0.372   -0.333   -0.655  4.193  0.068 
 C13 #20    C6 #13      3.817   -0.035    0.207   -0.243    5.620  4.174  0.068 
 C13 #20    C10 #17     2.783    4.118    6.018   -1.900   -1.754  4.193  0.068 
 C14 #21    O2 #3       3.270    0.087    0.464   -0.377  -25.725  3.823  0.068 
 C14 #21    N1 #5       3.711   -0.058    0.147   -0.205  -19.651  3.938  0.070 
 C14 #21    N3 #7       4.006   -0.070    0.070   -0.140   36.724  4.006  0.070 
 C14 #21    C1 #8       4.332   -0.060    0.032   -0.093    1.874  4.095  0.067 
 C14 #21    C5 #12      3.910   -0.061    0.120   -0.181   -2.277  4.095  0.067 
 C14 #21    C7 #14      2.976    1.032    1.895   -0.863    5.626  3.961  0.068 
 C14 #21    C8 #15      3.168    0.678    1.385   -0.707   -5.493  4.095  0.067 
 C14 #21    C9 #16      3.890   -0.059    0.128   -0.187   -6.253  4.095  0.067 
 C14 #21    C13 #20     3.827   -0.051    0.157   -0.208    5.634  4.095  0.067 
 C15 #22    O2 #3       3.191    0.145    0.571   -0.426   -3.250  3.795  0.069 
 C15 #22    N3 #7       4.253   -0.061    0.030   -0.091    4.270  3.984  0.070 
 C15 #22    C2 #9       3.430    0.137    0.545   -0.408   -0.167  4.075  0.067 
 C15 #22    C4 #11      3.354    0.100    0.485   -0.385    1.874  3.938  0.068 
 C15 #22    C5 #12      4.599   -0.046    0.014   -0.060   -0.319  4.075  0.067 
 C15 #22    C7 #14      3.803   -0.065    0.106   -0.170    0.727  3.938  0.068 
 C15 #22    C8 #15      4.181   -0.065    0.048   -0.112   -0.687  4.075  0.067 
 C15 #22    C13 #20     4.570   -0.048    0.015   -0.063    0.583  4.075  0.067 
 H1 #23     S1 #1       2.577    0.006    0.132   -0.126  -36.031  2.924  0.028 
 H1 #23     C3 #10      3.263   -0.029    0.053   -0.082   -3.723  3.403  0.031 
 H1 #23     C5 #12      3.207   -0.026    0.066   -0.092   -2.239  3.403  0.031 
 H1 #23     C7 #14      2.596    0.230    0.529   -0.299    5.203  3.276  0.033 
 H4 #24     O2 #3       2.358    1.215    1.904   -0.689    0.000  3.368  0.034 
 H4 #24     O3 #4       3.551   -0.031    0.017   -0.049    0.000  3.368  0.034 
 H4 #24     N1 #5       3.569   -0.030    0.029   -0.059    0.000  3.563  0.030 
 H4 #24     N2 #6       3.405   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H4 #24     N3 #7       2.616    0.794    1.286   -0.492    0.000  3.667  0.028 
 H4 #24     C1 #8       3.202    0.047    0.195   -0.148    0.000  3.793  0.025 
 H4 #24     C2 #9       3.199    0.048    0.197   -0.149    0.000  3.793  0.025 
 H4 #24     C6 #13      2.659    0.798    1.270   -0.472    0.000  3.763  0.025 
 H4 #24     C9 #16      3.446   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H4 #24     C13 #20     2.731    0.634    1.045   -0.411    0.000  3.793  0.025 
 H4 #24     C14 #21     2.744    0.390    0.727   -0.338    0.000  3.633  0.027 
 H4 #24     C15 #22     3.014    0.066    0.244   -0.178    0.000  3.599  0.028 
 H17 #25    N1 #5       2.720    0.364    0.706   -0.342    0.000  3.563  0.030 
 H17 #25    C1 #8       3.996   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H17 #25    C3 #10      3.243    0.032    0.168   -0.136    0.000  3.793  0.025 
 H17 #25    C14 #21     3.718   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H17 #25    H1 #23      2.576   -0.013    0.058   -0.072    0.000  2.792  0.021 
 H27 #26    O1 #2       2.740    0.090    0.323   -0.233    0.000  3.280  0.036 
 H27 #26    N1 #5       3.389   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H27 #26    C3 #10      2.724    0.652    1.070   -0.418    0.000  3.793  0.025 
 H27 #26    C14 #21     2.571    0.862    1.374   -0.512    0.000  3.633  0.027 
 H27 #26    C15 #22     3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H37 #27    N1 #5       2.745    0.320    0.642   -0.322    0.000  3.563  0.030 
 H37 #27    C3 #10      3.234    0.035    0.174   -0.139    0.000  3.793  0.025 
 H37 #27    C14 #21     3.732   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H37 #27    H1 #23      2.692   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H9 #28     S1 #1       4.384   -0.035    0.020   -0.055  -10.672  4.182  0.037 
 H9 #28     N1 #5       3.117    0.013    0.155   -0.142   -9.437  3.563  0.030 
 H9 #28     C1 #8       3.122    0.085    0.260   -0.174    0.785  3.793  0.025 
 H9 #28     C2 #9       3.195    0.050    0.199   -0.150   -0.586  3.793  0.025 
 H9 #28     C3 #10      3.005    0.172    0.395   -0.223   -2.019  3.793  0.025 
 H9 #28     C4 #11      2.721    0.392    0.736   -0.343    5.661  3.599  0.028 
 H9 #28     C5 #12      2.910    0.281    0.554   -0.274   -1.232  3.793  0.025 
 H9 #28     C6 #13      3.794   -0.025    0.023   -0.048    6.377  3.763  0.025 
 H9 #28     C11 #18     3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H9 #28     C12 #19     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H9 #28     C13 #20     3.404   -0.005    0.095   -0.099    1.439  3.793  0.025 
 H10 #29    C8 #15      3.431   -0.009    0.086   -0.094   -1.540  3.793  0.025 
 H10 #29    C12 #19     3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H10 #29    C13 #20     3.871   -0.024    0.019   -0.043    1.690  3.793  0.025 
 H10 #29    H9 #28      2.451    0.071    0.221   -0.150    2.241  2.970  0.022 
 H11 #30    C8 #15      3.928   -0.023    0.016   -0.039   -1.797  3.793  0.025 
 H11 #30    C9 #16      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #30    C13 #20     3.412   -0.006    0.092   -0.098    1.435  3.793  0.025 
 H11 #30    H10 #29     2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H12 #31    O2 #3       3.649   -0.029    0.012   -0.041   -7.003  3.368  0.034 
 H12 #31    O3 #4       2.621    0.318    0.668   -0.350   -9.696  3.368  0.034 
 H12 #31    N3 #7       2.635    0.731    1.201   -0.469   12.619  3.667  0.028 
 H12 #31    C8 #15      3.444   -0.010    0.082   -0.092   -1.534  3.793  0.025 
 H12 #31    C9 #16      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H12 #31    C10 #17     3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H12 #31    H11 #30     2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H115 #32   O1 #2       2.649    0.182    0.471   -0.290    0.000  3.280  0.036 
 H115 #32   O2 #3       2.793    0.102    0.335   -0.233    0.000  3.368  0.034 
 H115 #32   N3 #7       3.962   -0.023    0.010   -0.033    0.000  3.667  0.028 
 H115 #32   C3 #10      3.349    0.004    0.115   -0.111    0.000  3.793  0.025 
 H215 #33   O1 #2       3.272   -0.036    0.037   -0.073    0.000  3.280  0.036 
 H215 #33   O2 #3       3.073   -0.017    0.108   -0.125    0.000  3.368  0.034 
 H215 #33   C2 #9       3.474   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H215 #33   C3 #10      2.617    1.013    1.552   -0.539    0.000  3.793  0.025 
 H215 #33   C4 #11      3.076    0.037    0.192   -0.156    0.000  3.599  0.028 
 H215 #33   H4 #24      2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H315 #34   O1 #2       2.801    0.049    0.250   -0.202    0.000  3.280  0.036 
 H315 #34   C2 #9       3.677   -0.024    0.036   -0.060    0.000  3.793  0.025 
 H315 #34   C3 #10      3.153    0.068    0.232   -0.163    0.000  3.793  0.025 
 H315 #34   C7 #14      3.626   -0.028    0.026   -0.053    0.000  3.599  0.028 
 H315 #34   H27 #26     2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAKCEX

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  4 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    N2 #2        66    N3 #3        65    N4 #4        39
 N5 #5         9    C6 #6         3    C7 #7        37    C8 #8        37
 C9 #9        63    C10 #10      37    C11 #11      37    C12 #12      37
 C13 #13      37    N14 #14       9    N15 #15      53    N16 #16      47
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    N2 #2       N5B    N3 #3       N5A    N4 #4       NPYL
 N5 #5       N=C    C6 #6       C=N    C7 #7       CB     C8 #8       CB  
 C9 #9       C5A    C10 #10     CB     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     N14 #14     N=N    N15 #15     =N=    N16 #16     NAZT
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.338    N2 #2      0.000    N3 #3     -0.418    N4 #4      0.772
 N5 #5     -0.652    C6 #6      0.575    C7 #7      0.086    C8 #8      0.053
 C9 #9      0.134    C10 #10   -0.150    C11 #11   -0.150    C12 #12   -0.150
 C13 #13   -0.150    N14 #14   -0.529    N15 #15    0.688    N16 #16   -0.370
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    N14 #14    0.000    N15 #15    0.000    N16 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.83065
 
 Bond Stretching          2.40094
 Angle Bending            5.29513
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.61524
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       52.41234
     vdW Attraction     -24.14706
     Net vdW             28.26528
 Electrostatic          -29.74593
 
     RMS gradient =  2.41E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         66   66     0      1.378    1.368    0.010     0.029     3.874
 N1 #1      C9 #9         66   63     0      1.314    1.313    0.001     0.000     8.326
 N2 #2      N3 #3         66   65     0      1.329    1.323    0.006     0.020     7.243
 N3 #3      N4 #4         65   39     0      1.339    1.339    0.000     0.000     5.513
 N4 #4      N5 #5         39    9     1      1.354    1.337    0.017     0.092     4.685
 N4 #4      C9 #9         39   63     0      1.373    1.364    0.009     0.033     6.301
 N5 #5      C6 #6          9    3     0      1.302    1.290    0.012     0.098    10.077
 C6 #6      C7 #7          3   37     1      1.507    1.457    0.050     0.733     4.488
 C6 #6      N14 #14        3    9     1      1.373    1.364    0.009     0.036     6.273
 C7 #7      C8 #8         37   37     0      1.404    1.374    0.030     0.331     5.573
 C7 #7      C10 #10       37   37     0      1.398    1.374    0.024     0.225     5.573
 C8 #8      C9 #9         37   63     1      1.439    1.436    0.003     0.003     5.178
 C8 #8      C13 #13       37   37     0      1.395    1.374    0.021     0.176     5.573
 C10 #10    C11 #11       37   37     0      1.397    1.374    0.023     0.205     5.573
 C10 #10    H4 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #11    C12 #12       37   37     0      1.397    1.374    0.023     0.207     5.573
 C11 #11    H3 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C12 #12    C13 #13       37   37     0      1.396    1.374    0.022     0.181     5.573
 C12 #12    H2 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C13 #13    H1 #17        37    5     0      1.089    1.084    0.005     0.008     5.306
 N14 #14    N15 #15        9   53     0      1.244    1.242    0.002     0.003     7.291
 N15 #15    N16 #16       53   47     0      1.140    1.140    0.000     0.000    12.192

      TOTAL BOND STRAIN ENERGY =     2.4009


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C9    66   66   63    0     105.296    106.735     -1.439      0.064      1.406
 N1   N2 #2      N3    66   66   65    0     111.335    111.306      0.029      0.000      1.932
 N2   N3 #3      N4    66   65   39    0     105.380    106.360     -0.980      0.034      1.589
 N3   N4 #4      N5    65   39    9    1     122.950    122.487      0.463      0.005      1.170
 N3   N4 #4      C9    65   39   63    0     109.093    112.087     -2.994      0.258      1.284
 N5   N4 #4      C9     9   39   63    1     127.957    127.725      0.232      0.001      0.981
 N4   N5 #5      C6    39    9    3    1     114.558    108.538      6.020      1.062      1.396
 N5   C6 #6      C7     9    3   37    1     124.849    119.569      5.280      0.587      0.997
 N5   C6 #6      N14    9    3    9    1     120.276    120.094      0.182      0.001      1.119
 C7   C6 #6      N14   37    3    9    2     114.875    114.740      0.135      0.000      1.060
 C6   C7 #7      C8     3   37   37    1     117.408    114.475      2.933      0.147      0.798
 C6   C7 #7      C10    3   37   37    1     122.664    114.475      8.189      1.106      0.798
 C8   C7 #7      C10   37   37   37    0     119.928    119.977     -0.049      0.000      0.669
 C7   C8 #8      C9    37   37   63    1     116.551    120.190     -3.639      0.266      0.894
 C7   C8 #8      C13   37   37   37    0     120.381    119.977      0.404      0.002      0.669
 C9   C8 #8      C13   63   37   37    1     123.068    120.190      2.878      0.159      0.894
 N1   C9 #9      N4    66   63   39    0     108.895    110.865     -1.970      0.087      1.012
 N1   C9 #9      C8    66   63   37    1     132.427    128.130      4.297      0.342      0.871
 N4   C9 #9      C8    39   63   37    1     118.678    123.481     -4.803      0.488      0.934
 C7   C10 #10    C11   37   37   37    0     119.554    119.977     -0.423      0.003      0.669
 C7   C10 #10    H4    37   37    5    0     121.247    120.571      0.676      0.006      0.563
 C11  C10 #10    H4    37   37    5    0     119.199    120.571     -1.372      0.023      0.563
 C10  C11 #11    C12   37   37   37    0     120.344    119.977      0.367      0.002      0.669
 C10  C11 #11    H3    37   37    5    0     119.899    120.571     -0.672      0.006      0.563
 C12  C11 #11    H3    37   37    5    0     119.757    120.571     -0.814      0.008      0.563
 C11  C12 #12    C13   37   37   37    0     120.284    119.977      0.307      0.001      0.669
 C11  C12 #12    H2    37   37    5    0     119.884    120.571     -0.687      0.006      0.563
 C13  C12 #12    H2    37   37    5    0     119.833    120.571     -0.738      0.007      0.563
 C8   C13 #13    C12   37   37   37    0     119.509    119.977     -0.468      0.003      0.669
 C8   C13 #13    H1    37   37    5    0     120.620    120.571      0.049      0.000      0.563
 C12  C13 #13    H1    37   37    5    0     119.870    120.571     -0.701      0.006      0.563
 C6   N14 #14    N15    3    9   53    1     114.888    110.578      4.310      0.534      1.351
 N14  N15 #15    N16    9   53   47    0     177.640    180.000     -2.360      0.079      0.649

     TOTAL ANGLE STRAIN ENERGY =     5.2951


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C9    66   66   63    0     105.296     -1.439      0.010     -0.003      0.077
 C9   N1 #1      N2    63   66   66    0     105.296     -1.439      0.001      0.000      0.234
 N1   N2 #2      N3    66   66   65    0     111.335      0.029      0.010      0.000      0.101
 N3   N2 #2      N1    65   66   66    0     111.335      0.029      0.006      0.000      0.199
 N2   N3 #3      N4    66   65   39    0     105.380     -0.980      0.006     -0.004      0.258
 N4   N3 #3      N2    39   65   66    0     105.380     -0.980      0.000      0.000      0.397
 N3   N4 #4      N5    65   39    9    1     122.950      0.463      0.000      0.000      0.300
 N5   N4 #4      N3     9   39   65    1     122.950      0.463      0.017      0.006      0.300
 N3   N4 #4      C9    65   39   63    0     109.093     -2.994      0.000      0.002      0.506
 C9   N4 #4      N3    63   39   65    0     109.093     -2.994      0.009     -0.048      0.741
 N5   N4 #4      C9     9   39   63    1     127.957      0.232      0.017      0.003      0.300
 C9   N4 #4      N5    63   39    9    1     127.957      0.232      0.009      0.002      0.300
 N4   N5 #5      C6    39    9    3    2     114.558      6.020      0.017      0.076      0.300
 C6   N5 #5      N4     3    9   39    2     114.558      6.020      0.012      0.053      0.300
 N5   C6 #6      C7     9    3   37    2     124.849      5.280      0.012      0.047      0.300
 C7   C6 #6      N5    37    3    9    2     124.849      5.280      0.050      0.199      0.300
 N5   C6 #6      N14    9    3    9    1     120.276      0.182      0.012      0.002      0.300
 N14  C6 #6      N5     9    3    9    1     120.276      0.182      0.009      0.001      0.300
 C7   C6 #6      N14   37    3    9    3     114.875      0.135      0.050      0.005      0.300
 N14  C6 #6      C7     9    3   37    3     114.875      0.135      0.009      0.001      0.300
 C6   C7 #7      C8     3   37   37    1     117.408      2.933      0.050      0.066      0.179
 C8   C7 #7      C6    37   37    3    1     117.408      2.933      0.030      0.047      0.217
 C6   C7 #7      C10    3   37   37    1     122.664      8.189      0.050      0.184      0.179
 C10  C7 #7      C6    37   37    3    1     122.664      8.189      0.024      0.108      0.217
 C8   C7 #7      C10   37   37   37    0     119.928     -0.049      0.030      0.002     -0.411
 C10  C7 #7      C8    37   37   37    0     119.928     -0.049      0.024      0.001     -0.411
 C7   C8 #8      C9    37   37   63    2     116.551     -3.639      0.030     -0.081      0.300
 C9   C8 #8      C7    63   37   37    2     116.551     -3.639      0.003     -0.008      0.300
 C7   C8 #8      C13   37   37   37    0     120.381      0.404      0.030     -0.012     -0.411
 C13  C8 #8      C7    37   37   37    0     120.381      0.404      0.021     -0.009     -0.411
 C9   C8 #8      C13   63   37   37    2     123.068      2.878      0.003      0.006      0.300
 C13  C8 #8      C9    37   37   63    2     123.068      2.878      0.021      0.046      0.300
 N1   C9 #9      N4    66   63   39    0     108.895     -1.970      0.001     -0.001      0.525
 N4   C9 #9      N1    39   63   66    0     108.895     -1.970      0.009     -0.019      0.436
 N1   C9 #9      C8    66   63   37    1     132.427      4.297      0.001      0.002      0.300
 C8   C9 #9      N1    37   63   66    1     132.427      4.297      0.003      0.010      0.300
 N4   C9 #9      C8    39   63   37    1     118.678     -4.803      0.009     -0.031      0.300
 C8   C9 #9      N4    37   63   39    1     118.678     -4.803      0.003     -0.011      0.300
 C7   C10 #10    C11   37   37   37    0     119.554     -0.423      0.024      0.011     -0.411
 C11  C10 #10    C7    37   37   37    0     119.554     -0.423      0.023      0.010     -0.411
 C7   C10 #10    H4    37   37    5    0     121.247      0.676      0.024      0.010      0.250
 H4   C10 #10    C7     5   37   37    0     121.247      0.676      0.003      0.002      0.279
 C11  C10 #10    H4    37   37    5    0     119.199     -1.372      0.023     -0.020      0.250
 H4   C10 #10    C11    5   37   37    0     119.199     -1.372      0.003     -0.003      0.279
 C10  C11 #11    C12   37   37   37    0     120.344      0.367      0.023     -0.009     -0.411
 C12  C11 #11    C10   37   37   37    0     120.344      0.367      0.023     -0.009     -0.411
 C10  C11 #11    H3    37   37    5    0     119.899     -0.672      0.023     -0.010      0.250
 H3   C11 #11    C10    5   37   37    0     119.899     -0.672      0.004     -0.002      0.279
 C12  C11 #11    H3    37   37    5    0     119.757     -0.814      0.023     -0.012      0.250
 H3   C11 #11    C12    5   37   37    0     119.757     -0.814      0.004     -0.003      0.279
 C11  C12 #12    C13   37   37   37    0     120.284      0.307      0.023     -0.007     -0.411
 C13  C12 #12    C11   37   37   37    0     120.284      0.307      0.022     -0.007     -0.411
 C11  C12 #12    H2    37   37    5    0     119.884     -0.687      0.023     -0.010      0.250
 H2   C12 #12    C11    5   37   37    0     119.884     -0.687      0.004     -0.002      0.279
 C13  C12 #12    H2    37   37    5    0     119.833     -0.738      0.022     -0.010      0.250
 H2   C12 #12    C13    5   37   37    0     119.833     -0.738      0.004     -0.002      0.279
 C8   C13 #13    C12   37   37   37    0     119.509     -0.468      0.021      0.010     -0.411
 C12  C13 #13    C8    37   37   37    0     119.509     -0.468      0.022      0.010     -0.411
 C8   C13 #13    H1    37   37    5    0     120.620      0.049      0.021      0.001      0.250
 H1   C13 #13    C8     5   37   37    0     120.620      0.049      0.005      0.000      0.279
 C12  C13 #13    H1    37   37    5    0     119.870     -0.701      0.022     -0.010      0.250
 H1   C13 #13    C12    5   37   37    0     119.870     -0.701      0.005     -0.002      0.279
 C6   N14 #14    N15    3    9   53    1     114.888      4.310      0.009      0.029      0.300
 N15  N14 #14    C6    53    9    3    1     114.888      4.310      0.002      0.007      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6152


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N3   N4   N5   C9 #9         65 39  9 63         0.000       0.000      0.020
 N3   N4   C9   N5 #5         65 39 63  9         0.000       0.000      0.020
 N5   N4   C9   N3 #3          9 39 63 65         0.000       0.000      0.020
 N5   C6   C7   N14 #14        9  3 37  9         0.000       0.000      0.130
 N5   C6   N14  C7 #7          9  3  9 37         0.000       0.000      0.130
 C7   C6   N14  N5 #5         37  3  9  9         0.000       0.000      0.130
 C6   C7   C8   C10 #10        3 37 37 37         0.000       0.000      0.027
 C6   C7   C10  C8 #8          3 37 37 37         0.000       0.000      0.027
 C8   C7   C10  C6 #6         37 37 37  3         0.000       0.000      0.027
 C7   C8   C9   C13 #13       37 37 63 37         0.000       0.000      0.035
 C7   C8   C13  C9 #9         37 37 37 63         0.000       0.000      0.035
 C9   C8   C13  C7 #7         63 37 37 37         0.000       0.000      0.035
 N1   C9   N4   C8 #8         66 63 39 37         0.000       0.000      0.050
 N1   C9   C8   N4 #4         66 63 37 39         0.000       0.000      0.050
 N4   C9   C8   N1 #1         39 63 37 66         0.000       0.000      0.050
 C7   C10  C11  H4 #20        37 37 37  5         0.000       0.000      0.015
 C7   C10  H4   C11 #11       37 37  5 37         0.000       0.000      0.015
 C11  C10  H4   C7 #7         37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H3 #19        37 37 37  5         0.000       0.000      0.015
 C10  C11  H3   C12 #12       37 37  5 37         0.000       0.000      0.015
 C12  C11  H3   C10 #10       37 37  5 37         0.000       0.000      0.015
 C11  C12  C13  H2 #18        37 37 37  5         0.000       0.000      0.015
 C11  C12  H2   C13 #13       37 37  5 37         0.000       0.000      0.015
 C13  C12  H2   C11 #11       37 37  5 37         0.000       0.000      0.015
 C8   C13  C12  H1 #17        37 37 37  5         0.000       0.000      0.015
 C8   C13  H1   C12 #12       37 37  5 37         0.000       0.000      0.015
 C12  C13  H1   C8 #8         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      N4       66  66  65  39     0       0.001     0.000   0.000   7.000   0.000
 N1   C9 #9      N4 #4      N3       66  63  39  65     0      -0.002     0.000   0.000   4.000   0.000
 N1   C9 #9      N4 #4      N5       66  63  39   9     0    -180.000     0.000   0.000   4.000   0.000
 N1   C9 #9      C8 #8      C7       66  63  37  37     1     179.999     0.000   0.000   1.800   0.000
 N1   C9 #9      C8 #8      C13      66  63  37  37     1      -0.005     0.000   0.000   1.800   0.000
 N2   N1 #1      C9 #9      N4       66  66  63  39     0       0.002     0.000   0.000   7.000   0.000
 N2   N1 #1      C9 #9      C8       66  66  63  37     0    -179.995     0.000   0.000   7.000   0.000
 N2   N3 #3      N4 #4      N5       66  65  39   9     0     179.999     0.000   0.000   4.000   0.000
 N2   N3 #3      N4 #4      C9       66  65  39  63     0       0.001     0.000   0.000   4.000   0.000
 N3   N2 #2      N1 #1      C9       65  66  66  63     0      -0.002     0.000   0.000   7.000   0.000
 N3   N4 #4      N5 #5      C6       65  39   9   3     1    -179.997     0.000   0.000   6.000   0.000
 N3   N4 #4      C9 #9      C8       65  39  63  37     0     179.996     0.000   0.000   4.000   0.000
 N4   N5 #5      C6 #6      C7       39   9   3  37     0       0.000     0.000   0.000  16.000   0.000
 N4   N5 #5      C6 #6      N14      39   9   3   9     0     180.000     0.000   0.000  16.000   0.000
 N4   C9 #9      C8 #8      C7       39  63  37  37     1       0.002     0.000   0.000   1.800   0.000
 N4   C9 #9      C8 #8      C13      39  63  37  37     1     179.997     0.000   0.000   1.800   0.000
 N5   N4 #4      C9 #9      C8        9  39  63  37     0      -0.002     0.000   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8        9   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 N5   C6 #6      C7 #7      C10       9   3  37  37     1    -179.998     0.000   0.000   2.500   0.000
 N5   C6 #6      N14 #14    N15       9   3   9  53     1       0.001     0.000   0.000   1.800   0.000
 C6   N5 #5      N4 #4      C9        3   9  39  63     1       0.000     0.000   0.000   6.000   0.000
 C6   C7 #7      C8 #8      C9        3  37  37  63     0      -0.001     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C13       3  37  37  37     0    -179.997     0.000   0.000   7.000   0.000
 C6   C7 #7      C10 #10    C11       3  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C6   C7 #7      C10 #10    H4        3  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 C7   C6 #6      N14 #14    N15      37   3   9  53     1    -179.999     0.000   0.000   1.800   0.000
 C7   C8 #8      C13 #13    C12      37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C7   C8 #8      C13 #13    H1       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C10 #10    C11 #11    C12      37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C7   C10 #10    C11 #11    H3       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      N14      37  37   3   9     1    -180.000     0.000   0.000   2.500   0.000
 C8   C7 #7      C10 #10    C11      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C8   C7 #7      C10 #10    H4       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C8   C13 #13    C12 #12    C11      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C8   C13 #13    C12 #12    H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      C10      63  37  37  37     0     179.997     0.000   0.000   7.000   0.000
 C9   C8 #8      C13 #13    C12      63  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C9   C8 #8      C13 #13    H1       63  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 C10  C7 #7      C6 #6      N14      37  37   3   9     1       0.002     0.000   0.000   2.500   0.000
 C10  C7 #7      C8 #8      C13      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    C13      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H2       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H1       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C13  C12 #12    C11 #11    H3       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 H1   C13 #13    C12 #12    H2        5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 H2   C12 #12    C11 #11    H3        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H3   C11 #11    C10 #10    H4        5  37  37   5     0       0.004     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -1.481    28.265    52.412   -24.147   -29.746     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.501   -0.060    0.148   -0.208   15.460  3.709  0.071 
 N5 #5      N2 #2       3.426   -0.046    0.194   -0.240    0.000  3.709  0.071 
 C6 #6      N1 #1       4.016   -0.061    0.035   -0.097  -15.872  3.823  0.067 
 C6 #6      N2 #2       4.332   -0.046    0.013   -0.059    0.000  3.823  0.067 
 C6 #6      N3 #3       3.493    0.004    0.309   -0.304  -16.888  3.938  0.070 
 C7 #7      N1 #1       3.697   -0.048    0.147   -0.195   -1.937  3.955  0.063 
 C7 #7      N2 #2       4.474   -0.043    0.013   -0.056    0.000  3.955  0.063 
 C7 #7      N3 #3       4.054   -0.068    0.068   -0.136   -2.915  4.055  0.068 
 C7 #7      N4 #4       2.726    4.079    5.978   -1.899    5.968  4.095  0.069 
 C8 #8      N2 #2       3.568   -0.019    0.227   -0.246    0.000  3.955  0.063 
 C8 #8      N3 #3       3.556    0.026    0.345   -0.320   -1.530  4.055  0.068 
 C8 #8      N5 #5       2.902    1.633    2.715   -1.082   -2.915  4.015  0.066 
 C9 #9      C6 #6       2.741    3.751    5.530   -1.780    6.847  4.095  0.067 
 C10 #10    N4 #4       4.123   -0.069    0.063   -0.132   -9.210  4.095  0.069 
 C10 #10    N5 #5       3.752   -0.051    0.156   -0.207    6.407  4.015  0.066 
 C10 #10    C9 #9       3.712    0.008    0.308   -0.300   -1.326  4.193  0.068 
 C11 #11    C6 #6       3.819   -0.050    0.161   -0.211   -5.550  4.095  0.067 
 C11 #11    C8 #8       2.788    4.059    5.941   -1.882   -0.698  4.193  0.068 
 C11 #11    C9 #9       4.225   -0.068    0.062   -0.129   -1.555  4.193  0.068 
 C12 #12    N1 #1       4.481   -0.043    0.012   -0.055    3.717  3.955  0.063 
 C12 #12    C6 #6       4.299   -0.062    0.036   -0.097   -6.584  4.095  0.067 
 C12 #12    C7 #7       2.793    3.988    5.848   -1.860   -1.133  4.193  0.068 
 C12 #12    C9 #9       3.753   -0.010    0.270   -0.279   -1.311  4.193  0.068 
 C13 #13    N1 #1       3.093    0.542    1.162   -0.620    4.019  3.955  0.063 
 C13 #13    N2 #2       4.392   -0.047    0.016   -0.063    0.000  3.955  0.063 
 C13 #13    N4 #4       3.716   -0.028    0.232   -0.260   -7.654  4.095  0.069 
 C13 #13    N5 #5       4.298   -0.057    0.028   -0.085    7.470  4.015  0.066 
 C13 #13    C6 #6       3.784   -0.044    0.181   -0.224   -5.601  4.095  0.067 
 C13 #13    C10 #10     2.807    3.796    5.598   -1.802    1.961  4.193  0.068 
 N14 #14    N4 #4       3.518   -0.024    0.251   -0.275  -28.483  3.892  0.071 
 N14 #14    C8 #8       3.697   -0.040    0.187   -0.228   -1.863  4.015  0.066 
 N14 #14    C9 #9       4.112   -0.065    0.049   -0.113   -5.633  4.015  0.066 
 N14 #14    C10 #10     2.840    2.093    3.335   -1.242    6.837  4.015  0.066 
 N14 #14    C11 #11     4.237   -0.060    0.033   -0.093    6.146  4.015  0.066 
 N15 #15    N4 #4       3.903   -0.072    0.081   -0.153   44.593  3.938  0.072 
 N15 #15    N5 #5       2.553    4.315    6.314   -1.999  -42.913  3.841  0.072 
 N15 #15    C7 #7       3.554    0.026    0.347   -0.320    4.097  4.055  0.068 
 N15 #15    C8 #8       4.692   -0.042    0.010   -0.052    2.553  4.055  0.068 
 N15 #15    C10 #10     4.084   -0.068    0.062   -0.130   -8.288  4.055  0.068 
 N16 #16    N4 #4       4.570   -0.044    0.010   -0.054  -20.520  3.938  0.072 
 N16 #16    N5 #5       3.239    0.140    0.576   -0.436   24.354  3.841  0.072 
 N16 #16    C6 #6       3.231    0.258    0.762   -0.504  -16.143  3.938  0.070 
 N16 #16    C7 #7       4.652   -0.044    0.011   -0.055   -2.253  4.055  0.068 
 H1 #17     N1 #1       2.857    0.055    0.251   -0.196   -5.793  3.368  0.034 
 H1 #17     C7 #7       3.419   -0.007    0.090   -0.097    0.928  3.793  0.025 
 H1 #17     C9 #9       2.748    0.588    0.983   -0.395    1.782  3.793  0.025 
 H1 #17     C10 #10     3.896   -0.024    0.017   -0.041   -1.894  3.793  0.025 
 H1 #17     C11 #11     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H2 #18     C7 #7       3.881   -0.024    0.018   -0.042    1.092  3.793  0.025 
 H2 #18     C8 #8       3.398   -0.004    0.097   -0.101    0.574  3.793  0.025 
 H2 #18     C10 #10     3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #18     H1 #17      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H3 #19     C7 #7       3.403   -0.005    0.095   -0.100    0.933  3.793  0.025 
 H3 #19     C8 #8       3.876   -0.024    0.019   -0.043    0.672  3.793  0.025 
 H3 #19     C13 #13     3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #19     H2 #18      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H4 #20     C6 #6       2.796    0.300    0.599   -0.299    7.544  3.633  0.027 
 H4 #20     C8 #8       3.420   -0.007    0.089   -0.097    0.571  3.793  0.025 
 H4 #20     C12 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #20     C13 #13     3.894   -0.024    0.018   -0.041   -1.894  3.793  0.025 
 H4 #20     N14 #14     2.530    0.740    1.238   -0.498  -10.212  3.489  0.031 
 H4 #20     N15 #15     3.718   -0.028    0.017   -0.045    9.094  3.563  0.030 
 H4 #20     H3 #19      2.470    0.060    0.202   -0.143    2.224  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAKDOI

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N          19
      PI PAIR ON SP2-N          18
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S          25
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8         1
 C9 #9         1    C10 #10       3    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      63    C15 #15      64    C16 #16      37
 CL1 #17      12    N1 #18       10    N2 #19       40    N3 #20       66
 N4 #21       65    O1 #22        7    O2 #23        7    O3 #24        6
 S1 #25       44    H3 #26        5    H4 #27        5    H6 #28        5
 H8 #29        5    H91 #30       5    H92 #31       5    H12 #32       5
 H13 #33       5    H16 #34       5    H10 #35      28    H30 #36      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=ON   C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CR  
 C9 #9       CR     C10 #10     COO    C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     C5A    C15 #15     C5B    C16 #16     CB  
 CL1 #17     CL     N1 #18      NC=O   N2 #19      NC=C   N3 #20      N5B 
 N4 #21      N5A    O1 #22      O=CN   O2 #23      O=CO   O3 #24      OC=O
 S1 #25      STHI   H3 #26      HC     H4 #27      HC     H6 #28      HC  
 H8 #29      HC     H91 #30     HC     H92 #31     HC     H12 #32     HC  
 H13 #33     HC     H16 #34     HC     H10 #35     HNCO   H30 #36     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.544    C2 #2      0.086    C3 #3     -0.150    C4 #4     -0.150
 C5 #5      0.177    C6 #6     -0.150    C7 #7     -0.143    C8 #8      0.513
 C9 #9      0.061    C10 #10    0.659    C11 #11    0.100    C12 #12   -0.150
 C13 #13   -0.150    C14 #14    0.040    C15 #15    0.227    C16 #16   -0.150
 CL1 #17   -0.177    N1 #18    -0.410    N2 #19    -0.489    N3 #20    -0.227
 N4 #21    -0.221    O1 #22    -0.570    O2 #23    -0.570    O3 #24    -0.650
 S1 #25     0.181    H3 #26     0.150    H4 #27     0.150    H6 #28     0.150
 H8 #29     0.000    H91 #30    0.000    H92 #31    0.000    H12 #32    0.150
 H13 #33    0.150    H16 #34    0.150    H10 #35    0.370    H30 #36    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 CL1 #17    0.000    N1 #18     0.000    N2 #19     0.000    N3 #20     0.000
 N4 #21     0.000    O1 #22     0.000    O2 #23     0.000    O3 #24     0.000
 S1 #25     0.000    H3 #26     0.000    H4 #27     0.000    H6 #28     0.000
 H8 #29     0.000    H91 #30    0.000    H92 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H16 #34    0.000    H10 #35    0.000    H30 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.07023
 
 Bond Stretching          5.50707
 Angle Bending           13.17012
 Out-of-Plane Bending    -0.42496
 Stretch-Bend             0.61558
 Bond Torsion
     Rotatable Bonds      6.10616
     Ring Bonds           3.66586
     Total Torsion        9.77201
 Nonbonded
     vdW Repulsion       95.60110
     vdW Attraction     -50.67156
     Net vdW             44.92954
 Electrostatic          -21.49913
 
     RMS gradient =  3.41E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3   37     1      1.486    1.457    0.029     0.251     4.488
 C1 #1      N1 #18         3   10     0      1.379    1.369    0.010     0.044     5.829
 C1 #1      O1 #22         3    7     0      1.225    1.222    0.003     0.009    12.950
 C2 #2      C3 #3         37   37     0      1.400    1.374    0.026     0.261     5.573
 C2 #2      C7 #7         37   37     0      1.405    1.374    0.031     0.369     5.573
 C3 #3      C4 #4         37   37     0      1.396    1.374    0.022     0.188     5.573
 C3 #3      H3 #26        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #4      C5 #5         37   37     0      1.394    1.374    0.020     0.152     5.573
 C4 #4      H4 #27        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.396    1.374    0.022     0.187     5.573
 C5 #5      CL1 #17       37   12     0      1.720    1.721   -0.001     0.000     3.378
 C6 #6      C7 #7         37   37     0      1.405    1.374    0.031     0.353     5.573
 C6 #6      H6 #28        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      C8 #8         37    1     0      1.520    1.486    0.034     0.377     4.957
 C8 #8      C9 #9          1    1     0      1.531    1.508    0.023     0.151     4.258
 C8 #8      N2 #19         1   40     0      1.485    1.446    0.039     0.500     4.922
 C8 #8      H8 #29         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #9      C10 #10        1    3     0      1.496    1.492    0.004     0.006     4.190
 C9 #9      H91 #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #9      H92 #31        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #10    O2 #23         3    7     0      1.219    1.222   -0.003     0.007    12.950
 C10 #10    O3 #24         3    6     0      1.347    1.355   -0.008     0.025     5.801
 C11 #11    C12 #12       37   37     0      1.406    1.374    0.032     0.382     5.573
 C11 #11    C16 #16       37   37     0      1.410    1.374    0.036     0.472     5.573
 C11 #11    N2 #19        37   40     0      1.417    1.398    0.019     0.158     6.168
 C12 #12    C13 #13       37   37     0      1.403    1.374    0.029     0.318     5.573
 C12 #12    H12 #32       37    5     0      1.089    1.084    0.005     0.008     5.306
 C13 #13    C14 #14       37   63     0      1.397    1.372    0.025     0.257     6.095
 C13 #13    H13 #33       37    5     0      1.085    1.084    0.001     0.001     5.306
 C14 #14    C15 #15       63   64     0      1.395    1.377    0.018     0.157     7.118
 C14 #14    S1 #25        63   44     0      1.722    1.717    0.005     0.006     3.589
 C15 #15    C16 #16       64   37     0      1.413    1.379    0.034     0.475     6.161
 C15 #15    N3 #20        64   66     0      1.391    1.369    0.022     0.147     4.456
 C16 #16    H16 #34       37    5     0      1.085    1.084    0.001     0.000     5.306
 N1 #18     N2 #19        10   40     0      1.407    1.382    0.025     0.165     3.841
 N1 #18     H10 #35       10   28     0      1.016    1.015    0.001     0.000     6.663
 N3 #20     N4 #21        66   65     0      1.322    1.323   -0.001     0.001     7.243
 N4 #21     S1 #25        65   44     0      1.670    1.684   -0.014     0.046     3.374
 O3 #24     H30 #36        6   24     0      0.983    0.981    0.002     0.002     7.403

      TOTAL BOND STRAIN ENERGY =     5.5071


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    37    3   10    1     116.504    112.495      4.009      0.377      1.101
 C2   C1 #1      O1    37    3    7    1     121.415    119.968      1.447      0.033      0.734
 N1   C1 #1      O1    10    3    7    0     122.078    127.152     -5.074      0.530      0.907
 C1   C2 #2      C3     3   37   37    1     119.575    114.475      5.100      0.439      0.798
 C1   C2 #2      C7     3   37   37    1     119.919    114.475      5.444      0.499      0.798
 C3   C2 #2      C7    37   37   37    0     120.503    119.977      0.526      0.004      0.669
 C2   C3 #3      C4    37   37   37    0     119.943    119.977     -0.034      0.000      0.669
 C2   C3 #3      H3    37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C4   C3 #3      H3    37   37    5    0     119.807    120.571     -0.764      0.007      0.563
 C3   C4 #4      C5    37   37   37    0     119.767    119.977     -0.210      0.001      0.669
 C3   C4 #4      H4    37   37    5    0     119.671    120.571     -0.900      0.010      0.563
 C5   C4 #4      H4    37   37    5    0     120.562    120.571     -0.009      0.000      0.563
 C4   C5 #5      C6    37   37   37    0     120.644    119.977      0.667      0.006      0.669
 C4   C5 #5      CL1   37   37   12    0     119.773    118.495      1.278      0.034      0.950
 C6   C5 #5      CL1   37   37   12    0     119.583    118.495      1.088      0.024      0.950
 C5   C6 #6      C7    37   37   37    0     120.068    119.977      0.091      0.000      0.669
 C5   C6 #6      H6    37   37    5    0     119.560    120.571     -1.011      0.013      0.563
 C7   C6 #6      H6    37   37    5    0     120.372    120.571     -0.199      0.000      0.563
 C2   C7 #7      C6    37   37   37    0     119.074    119.977     -0.903      0.012      0.669
 C2   C7 #7      C8    37   37    1    0     119.994    120.419     -0.425      0.003      0.803
 C6   C7 #7      C8    37   37    1    0     120.916    120.419      0.497      0.004      0.803
 C7   C8 #8      C9    37    1    1    0     110.257    108.617      1.640      0.044      0.756
 C7   C8 #8      N2    37    1   40    0     109.096    109.188     -0.092      0.000      1.129
 C7   C8 #8      H8    37    1    5    0     107.278    109.491     -2.213      0.068      0.627
 C9   C8 #8      N2     1    1   40    0     110.295    108.678      1.617      0.064      1.130
 C9   C8 #8      H8     1    1    5    0     109.025    110.549     -1.524      0.033      0.636
 N2   C8 #8      H8    40    1    5    0     110.843    109.870      0.973      0.015      0.719
 C8   C9 #9      C10    1    1    3    0     111.167    107.517      3.650      0.221      0.777
 C8   C9 #9      H91    1    1    5    0     111.549    110.549      1.000      0.014      0.636
 C8   C9 #9      H92    1    1    5    0     111.590    110.549      1.041      0.015      0.636
 C10  C9 #9      H91    3    1    5    0     107.618    108.385     -0.767      0.008      0.650
 C10  C9 #9      H92    3    1    5    0     108.047    108.385     -0.338      0.002      0.650
 H91  C9 #9      H92    5    1    5    0     106.648    108.836     -2.188      0.055      0.516
 C9   C10 #10    O2     1    3    7    0     126.279    124.410      1.869      0.071      0.938
 C9   C10 #10    O3     1    3    6    0     113.415    109.716      3.699      0.305      1.043
 O2   C10 #10    O3     7    3    6    0     120.175    124.425     -4.250      0.471      1.155
 C12  C11 #11    C16   37   37   37    0     117.363    119.977     -2.614      0.102      0.669
 C12  C11 #11    N2    37   37   40    0     120.073    121.633     -1.560      0.056      1.045
 C16  C11 #11    N2    37   37   40    0     122.506    121.633      0.873      0.017      1.045
 C11  C12 #12    C13   37   37   37    0     122.861    119.977      2.884      0.120      0.669
 C11  C12 #12    H12   37   37    5    0     120.099    120.571     -0.472      0.003      0.563
 C13  C12 #12    H12   37   37    5    0     117.015    120.571     -3.556      0.160      0.563
 C12  C13 #13    C14   37   37   63    0     117.590    111.243      6.347      0.403      0.478
 C12  C13 #13    H13   37   37    5    0     120.993    120.571      0.422      0.002      0.563
 C14  C13 #13    H13   63   37    5    0     121.412    121.238      0.174      0.000      0.702
 C13  C14 #14    C15   37   63   64    0     122.241    122.881     -0.640      0.006      0.679
 C13  C14 #14    S1    37   63   44    0     131.184    133.930     -2.746      0.129      0.764
 C15  C14 #14    S1    64   63   44    0     106.574    108.480     -1.906      0.069      0.853
 C14  C15 #15    C16   63   64   37    0     118.564    117.966      0.598      0.007      0.906
 C14  C15 #15    N3    63   64   66    0     114.897    111.621      3.276      0.239      1.038
 C16  C15 #15    N3    37   64   66    0     126.539    130.337     -3.798      0.274      0.845
 C11  C16 #16    C15   37   37   64    0     121.354    112.567      8.787      0.672      0.423
 C11  C16 #16    H16   37   37    5    0     121.726    120.571      1.155      0.016      0.563
 C15  C16 #16    H16   64   37    5    0     116.908    121.446     -4.538      0.244      0.523
 C1   N1 #18     N2     3   10   40    0     121.482    113.680      7.802      1.534      1.216
 C1   N1 #18     H10    3   10   28    0     119.506    120.277     -0.771      0.008      0.575
 N2   N1 #18     H10   40   10   28    0     117.458    113.000      4.458      0.318      0.754
 C8   N2 #19     C11    1   40   37    0     118.126    107.349     10.777      1.966      0.835
 C8   N2 #19     N1     1   40   10    0     114.896    111.320      3.576      0.337      1.232
 C11  N2 #19     N1    37   40   10    0     115.393    108.686      6.707      1.237      1.316
 C15  N3 #20     N4    64   66   65    0     111.978    107.658      4.320      0.678      1.709
 N3   N4 #21     S1    66   65   44    0     112.952    110.552      2.400      0.170      1.366
 C10  O3 #24     H30    3    6   24    0     103.344    111.948     -8.604      1.003      0.583
 C14  S1 #25     N4    63   44   65    0      93.598     94.137     -0.539      0.014      2.261

     TOTAL ANGLE STRAIN ENERGY =    13.1701


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    37    3   10    2     116.504      4.009      0.029      0.087      0.300
 N1   C1 #1      C2    10    3   37    2     116.504      4.009      0.010      0.031      0.300
 C2   C1 #1      O1    37    3    7    2     121.415      1.447      0.029      0.001      0.007
 O1   C1 #1      C2     7    3   37    2     121.415      1.447      0.003      0.008      0.707
 N1   C1 #1      O1    10    3    7    0     122.078     -5.074      0.010     -0.047      0.353
 O1   C1 #1      N1     7    3   10    0     122.078     -5.074      0.003     -0.031      0.771
 C1   C2 #2      C3     3   37   37    1     119.575      5.100      0.029      0.066      0.179
 C3   C2 #2      C1    37   37    3    1     119.575      5.100      0.026      0.073      0.217
 C1   C2 #2      C7     3   37   37    1     119.919      5.444      0.029      0.070      0.179
 C7   C2 #2      C1    37   37    3    1     119.919      5.444      0.031      0.093      0.217
 C3   C2 #2      C7    37   37   37    0     120.503      0.526      0.026     -0.014     -0.411
 C7   C2 #2      C3    37   37   37    0     120.503      0.526      0.031     -0.017     -0.411
 C2   C3 #3      C4    37   37   37    0     119.943     -0.034      0.026      0.001     -0.411
 C4   C3 #3      C2    37   37   37    0     119.943     -0.034      0.022      0.001     -0.411
 C2   C3 #3      H3    37   37    5    0     120.250     -0.321      0.026     -0.005      0.250
 H3   C3 #3      C2     5   37   37    0     120.250     -0.321      0.005     -0.001      0.279
 C4   C3 #3      H3    37   37    5    0     119.807     -0.764      0.022     -0.011      0.250
 H3   C3 #3      C4     5   37   37    0     119.807     -0.764      0.005     -0.002      0.279
 C3   C4 #4      C5    37   37   37    0     119.767     -0.210      0.022      0.005     -0.411
 C5   C4 #4      C3    37   37   37    0     119.767     -0.210      0.020      0.004     -0.411
 C3   C4 #4      H4    37   37    5    0     119.671     -0.900      0.022     -0.012      0.250
 H4   C4 #4      C3     5   37   37    0     119.671     -0.900      0.003     -0.002      0.279
 C5   C4 #4      H4    37   37    5    0     120.562     -0.009      0.020      0.000      0.250
 H4   C4 #4      C5     5   37   37    0     120.562     -0.009      0.003      0.000      0.279
 C4   C5 #5      C6    37   37   37    0     120.644      0.667      0.020     -0.014     -0.411
 C6   C5 #5      C4    37   37   37    0     120.644      0.667      0.022     -0.015     -0.411
 C4   C5 #5      CL1   37   37   12    0     119.773      1.278      0.020      0.019      0.300
 CL1  C5 #5      C4    12   37   37    0     119.773      1.278     -0.001     -0.001      0.500
 C6   C5 #5      CL1   37   37   12    0     119.583      1.088      0.022      0.018      0.300
 CL1  C5 #5      C6    12   37   37    0     119.583      1.088     -0.001     -0.001      0.500
 C5   C6 #6      C7    37   37   37    0     120.068      0.091      0.022     -0.002     -0.411
 C7   C6 #6      C5    37   37   37    0     120.068      0.091      0.031     -0.003     -0.411
 C5   C6 #6      H6    37   37    5    0     119.560     -1.011      0.022     -0.014      0.250
 H6   C6 #6      C5     5   37   37    0     119.560     -1.011      0.004     -0.003      0.279
 C7   C6 #6      H6    37   37    5    0     120.372     -0.199      0.031     -0.004      0.250
 H6   C6 #6      C7     5   37   37    0     120.372     -0.199      0.004     -0.001      0.279
 C2   C7 #7      C6    37   37   37    0     119.074     -0.903      0.031      0.029     -0.411
 C6   C7 #7      C2    37   37   37    0     119.074     -0.903      0.031      0.029     -0.411
 C2   C7 #7      C8    37   37    1    0     119.994     -0.425      0.031     -0.010      0.311
 C8   C7 #7      C2     1   37   37    0     119.994     -0.425      0.034     -0.017      0.485
 C6   C7 #7      C8    37   37    1    0     120.916      0.497      0.031      0.012      0.311
 C8   C7 #7      C6     1   37   37    0     120.916      0.497      0.034      0.020      0.485
 C7   C8 #8      C9    37    1    1    0     110.257      1.640      0.034      0.036      0.260
 C9   C8 #8      C7     1    1   37    0     110.257      1.640      0.023      0.014      0.152
 C7   C8 #8      N2    37    1   40    0     109.096     -0.092      0.034     -0.002      0.300
 N2   C8 #8      C7    40    1   37    0     109.096     -0.092      0.039     -0.003      0.300
 C7   C8 #8      H8    37    1    5    0     107.278     -2.213      0.034     -0.054      0.287
 H8   C8 #8      C7     5    1   37    0     107.278     -2.213      0.003     -0.001      0.074
 C9   C8 #8      N2     1    1   40    0     110.295      1.617      0.023      0.028      0.300
 N2   C8 #8      C9    40    1    1    0     110.295      1.617      0.039      0.048      0.300
 C9   C8 #8      H8     1    1    5    0     109.025     -1.524      0.023     -0.020      0.227
 H8   C8 #8      C9     5    1    1    0     109.025     -1.524      0.003     -0.001      0.070
 N2   C8 #8      H8    40    1    5    0     110.843      0.973      0.039      0.032      0.335
 H8   C8 #8      N2     5    1   40    0     110.843      0.973      0.003      0.000      0.023
 C8   C9 #9      C10    1    1    3    0     111.167      3.650      0.023      0.044      0.211
 C10  C9 #9      C8     3    1    1    0     111.167      3.650      0.004      0.004      0.092
 C8   C9 #9      H91    1    1    5    0     111.549      1.000      0.023      0.013      0.227
 H91  C9 #9      C8     5    1    1    0     111.549      1.000      0.004      0.001      0.070
 C8   C9 #9      H92    1    1    5    0     111.590      1.041      0.023      0.013      0.227
 H92  C9 #9      C8     5    1    1    0     111.590      1.041      0.004      0.001      0.070
 C10  C9 #9      H91    3    1    5    0     107.618     -0.767      0.004     -0.001      0.157
 H91  C9 #9      C10    5    1    3    0     107.618     -0.767      0.004     -0.001      0.115
 C10  C9 #9      H92    3    1    5    0     108.047     -0.338      0.004     -0.001      0.157
 H92  C9 #9      C10    5    1    3    0     108.047     -0.338      0.004      0.000      0.115
 H91  C9 #9      H92    5    1    5    0     106.648     -2.188      0.004     -0.002      0.115
 H92  C9 #9      H91    5    1    5    0     106.648     -2.188      0.004     -0.002      0.115
 C9   C10 #10    O2     1    3    7    0     126.279      1.869      0.004      0.003      0.154
 O2   C10 #10    C9     7    3    1    0     126.279      1.869     -0.003     -0.011      0.856
 C9   C10 #10    O3     1    3    6    0     113.415      3.699      0.004      0.014      0.338
 O3   C10 #10    C9     6    3    1    0     113.415      3.699     -0.008     -0.052      0.732
 O2   C10 #10    O3     7    3    6    0     120.175     -4.250     -0.003      0.017      0.578
 O3   C10 #10    O2     6    3    7    0     120.175     -4.250     -0.008      0.041      0.494
 C12  C11 #11    C16   37   37   37    0     117.363     -2.614      0.032      0.086     -0.411
 C16  C11 #11    C12   37   37   37    0     117.363     -2.614      0.036      0.096     -0.411
 C12  C11 #11    N2    37   37   40    0     120.073     -1.560      0.032     -0.054      0.429
 N2   C11 #11    C12   40   37   37    0     120.073     -1.560      0.019     -0.068      0.901
 C16  C11 #11    N2    37   37   40    0     122.506      0.873      0.036      0.033      0.429
 N2   C11 #11    C16   40   37   37    0     122.506      0.873      0.019      0.038      0.901
 C11  C12 #12    C13   37   37   37    0     122.861      2.884      0.032     -0.095     -0.411
 C13  C12 #12    C11   37   37   37    0     122.861      2.884      0.029     -0.086     -0.411
 C11  C12 #12    H12   37   37    5    0     120.099     -0.472      0.032     -0.009      0.250
 H12  C12 #12    C11    5   37   37    0     120.099     -0.472      0.005     -0.002      0.279
 C13  C12 #12    H12   37   37    5    0     117.015     -3.556      0.029     -0.065      0.250
 H12  C12 #12    C13    5   37   37    0     117.015     -3.556      0.005     -0.012      0.279
 C12  C13 #13    C14   37   37   63    0     117.590      6.347      0.029     -0.080     -0.173
 C14  C13 #13    C12   63   37   37    0     117.590      6.347      0.025     -0.085     -0.215
 C12  C13 #13    H13   37   37    5    0     120.993      0.422      0.029      0.008      0.250
 H13  C13 #13    C12    5   37   37    0     120.993      0.422      0.001      0.000      0.279
 C14  C13 #13    H13   63   37    5    0     121.412      0.174      0.025      0.005      0.434
 H13  C13 #13    C14    5   37   63    0     121.412      0.174      0.001      0.000      0.216
 C13  C14 #14    C15   37   63   64    0     122.241     -0.640      0.025      0.002     -0.045
 C15  C14 #14    C13   64   63   37    0     122.241     -0.640      0.018     -0.014      0.497
 C13  C14 #14    S1    37   63   44    0     131.184     -2.746      0.025     -0.051      0.300
 S1   C14 #14    C13   44   63   37    0     131.184     -2.746      0.005     -0.017      0.500
 C15  C14 #14    S1    64   63   44    0     106.574     -1.906      0.018     -0.036      0.426
 S1   C14 #14    C15   44   63   64    0     106.574     -1.906      0.005     -0.014      0.581
 C14  C15 #15    C16   63   64   37    0     118.564      0.598      0.018      0.008      0.299
 C16  C15 #15    C14   37   64   63    0     118.564      0.598      0.034      0.003      0.059
 C14  C15 #15    N3    63   64   66    0     114.897      3.276      0.018      0.025      0.171
 N3   C15 #15    C14   66   64   63    0     114.897      3.276      0.022      0.014      0.078
 C16  C15 #15    N3    37   64   66    0     126.539     -3.798      0.034     -0.097      0.300
 N3   C15 #15    C16   66   64   37    0     126.539     -3.798      0.022     -0.063      0.300
 C11  C16 #16    C15   37   37   64    0     121.354      8.787      0.036     -0.180     -0.229
 C15  C16 #16    C11   64   37   37    0     121.354      8.787      0.034     -0.171     -0.229
 C11  C16 #16    H16   37   37    5    0     121.726      1.155      0.036      0.026      0.250
 H16  C16 #16    C11    5   37   37    0     121.726      1.155      0.001      0.001      0.279
 C15  C16 #16    H16   64   37    5    0     116.908     -4.538      0.034     -0.141      0.364
 H16  C16 #16    C15    5   37   64    0     116.908     -4.538      0.001     -0.002      0.167
 C1   N1 #18     N2     3   10   40    0     121.482      7.802      0.010      0.061      0.300
 N2   N1 #18     C1    40   10    3    0     121.482      7.802      0.025      0.147      0.300
 C1   N1 #18     H10    3   10   28    0     119.506     -0.771      0.010     -0.003      0.137
 H10  N1 #18     C1    28   10    3    0     119.506     -0.771      0.001      0.000      0.066
 N2   N1 #18     H10   40   10   28    0     117.458      4.458      0.025      0.084      0.300
 H10  N1 #18     N2    28   10   40    0     117.458      4.458      0.001      0.001      0.100
 C8   N2 #19     C11    1   40   37    0     118.126     10.777      0.039      0.162      0.153
 C11  N2 #19     C8    37   40    1    0     118.126     10.777      0.019      0.307      0.590
 C8   N2 #19     N1     1   40   10    0     114.896      3.576      0.039      0.105      0.300
 N1   N2 #19     C8    10   40    1    0     114.896      3.576      0.025      0.068      0.300
 C11  N2 #19     N1    37   40   10    0     115.393      6.707      0.019      0.097      0.300
 N1   N2 #19     C11   10   40   37    0     115.393      6.707      0.025      0.127      0.300
 C15  N3 #20     N4    64   66   65    0     111.978      4.320      0.022     -0.035     -0.149
 N4   N3 #20     C15   65   66   64    0     111.978      4.320     -0.001     -0.005      0.383
 N3   N4 #21     S1    66   65   44    0     112.952      2.400     -0.001     -0.002      0.300
 S1   N4 #21     N3    44   65   66    0     112.952      2.400     -0.014     -0.041      0.500
 C10  O3 #24     H30    3    6   24    0     103.344     -8.604     -0.008      0.036      0.215
 H30  O3 #24     C10   24    6    3    0     103.344     -8.604      0.002     -0.002      0.064
 C14  S1 #25     N4    63   44   65    0      93.598     -0.539      0.005     -0.006      0.857
 N4   S1 #25     C14   65   44   63    0      93.598     -0.539     -0.014      0.018      0.978

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6156


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   O1 #22        37  3 10  7         0.480       0.001      0.116
 C2   C1   O1   N1 #18        37  3  7 10        -0.504       0.001      0.116
 N1   C1   O1   C2 #2         10  3  7 37         0.507       0.001      0.116
 C1   C2   C3   C7 #7          3 37 37 37         0.461       0.000      0.027
 C1   C2   C7   C3 #3          3 37 37 37        -0.462       0.000      0.027
 C3   C2   C7   C1 #1         37 37 37  3         0.465       0.000      0.027
 C2   C3   C4   H3 #26        37 37 37  5         0.132       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37        -0.132       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37         0.131       0.000      0.015
 C3   C4   C5   H4 #27        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   CL1 #17       37 37 37 12        -0.225       0.000      0.035
 C4   C5   CL1  C6 #6         37 37 12 37         0.223       0.000      0.035
 C6   C5   CL1  C4 #4         37 37 12 37        -0.222       0.000      0.035
 C5   C6   C7   H6 #28        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   C8 #8         37 37 37  1         1.235       0.001      0.040
 C2   C7   C8   C6 #6         37 37  1 37        -1.246       0.001      0.040
 C6   C7   C8   C2 #2         37 37  1 37         1.258       0.001      0.040
 C9   C10  O2   O3 #24         1  3  7  6        -3.850       0.046      0.141
 C9   C10  O3   O2 #23         1  3  6  7         3.382       0.035      0.141
 O2   C10  O3   C9 #9          7  3  6  1        -3.590       0.040      0.141
 C12  C11  C16  N2 #19        37 37 37 40         2.319       0.005      0.046
 C12  C11  N2   C16 #16       37 37 40 37        -2.379       0.006      0.046
 C16  C11  N2   C12 #12       37 37 40 37         2.442       0.006      0.046
 C11  C12  C13  H12 #32       37 37 37  5        -1.611       0.001      0.015
 C11  C12  H12  C13 #13       37 37  5 37         1.564       0.001      0.015
 C13  C12  H12  C11 #11       37 37  5 37        -1.519       0.001      0.015
 C12  C13  C14  H13 #33       37 37 63  5        -0.649       0.000      0.008
 C12  C13  H13  C14 #14       37 37  5 63         0.671       0.000      0.008
 C14  C13  H13  C12 #12       63 37  5 37        -0.674       0.000      0.008
 C13  C14  C15  S1 #25        37 63 64 44        -0.303       0.000      0.050
 C13  C14  S1   C15 #15       37 63 44 64         0.340       0.000      0.050
 C15  C14  S1   C13 #13       64 63 44 37        -0.267       0.000      0.050
 C14  C15  C16  N3 #20        63 64 37 66         0.000       0.000      0.040
 C14  C15  N3   C16 #16       63 64 66 37         0.000       0.000      0.040
 C16  C15  N3   C14 #14       37 64 66 63         0.000       0.000      0.040
 C11  C16  C15  H16 #34       37 37 64  5        -1.088       0.000      0.012
 C11  C16  H16  C15 #15       37 37  5 64         1.092       0.000      0.012
 C15  C16  H16  C11 #11       64 37  5 37        -1.042       0.000      0.012
 C1   N1   N2   H10 #35        3 10 40 28       -12.654      -0.070     -0.020
 C1   N1   H10  N2 #19         3 10 28 40        12.395      -0.067     -0.020
 N2   N1   H10  C1 #1         40 10 28  3       -12.153      -0.065     -0.020
 C8   N2   C11  N1 #18         1 40 37 10       -34.258      -0.129     -0.005
 C8   N2   N1   C11 #11        1 40 10 37        33.183      -0.121     -0.005
 C11  N2   N1   C8 #8         37 40 10  1       -33.336      -0.122     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4250


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        3  37  37  37     0    -179.854     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3        3  37  37   5     0       0.298     0.000   0.000   7.000   0.000
 C1   C2 #2      C7 #7      C6        3  37  37  37     0     179.679     0.000   0.000   7.000   0.000
 C1   C2 #2      C7 #7      C8        3  37  37   1     0       1.104     0.003   0.000   7.000   0.000
 C1   N1 #18     N2 #19     C8        3  10  40   1     0     -42.711     0.000   0.000   0.000   0.000
 C1   N1 #18     N2 #19     C11       3  10  40  37     0      99.999     0.000   0.000   0.000   0.000
 C2   C1 #1      N1 #18     N2       37   3  10  40     2      11.699     0.247   0.000   6.000   0.000
 C2   C1 #1      N1 #18     H10      37   3  10  28     2     177.121     0.015   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.222     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       37  37  37   5     0    -179.808     0.000   0.000   7.000   0.000
 C2   C7 #7      C6 #6      C5       37  37  37  37     0       0.122     0.000   0.000   7.000   0.000
 C2   C7 #7      C6 #6      H6       37  37  37   5     0    -179.884     0.000   0.000   7.000   0.000
 C2   C7 #7      C8 #8      C9       37  37   1   1     0      92.286     0.448   0.000   0.449   0.000
 C2   C7 #7      C8 #8      N2       37  37   1  40     0     -28.981     0.105   0.000   0.000   0.200
 C2   C7 #7      C8 #8      H8       37  37   1   5     0    -149.114     0.094   0.000  -0.420   0.391
 C3   C2 #2      C1 #1      N1       37  37   3  10     1    -171.136     0.059   0.000   2.500   0.000
 C3   C2 #2      C1 #1      O1       37  37   3   7     1       9.427     0.061   0.000   2.256   0.000
 C3   C2 #2      C7 #7      C6       37  37  37  37     0       0.215     0.000   0.000   7.000   0.000
 C3   C2 #2      C7 #7      C8       37  37  37   1     0    -178.359     0.006   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.116     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      CL1      37  37  37  12     0     179.857     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      C7       37  37  37  37     0      -0.389     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0      -0.289     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.717     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0    -179.930     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37   1     0     178.683     0.004   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H4       37  37  37   5     0    -179.854     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37   1   1     0     -86.262     0.447   0.000   0.449   0.000
 C6   C7 #7      C8 #8      N2       37  37   1  40     0     152.472     0.087   0.000   0.000   0.200
 C6   C7 #7      C8 #8      H8       37  37   1   5     0      32.338     0.051   0.000  -0.420   0.391
 C7   C2 #2      C1 #1      N1       37  37   3  10     1       9.396     0.067   0.000   2.500   0.000
 C7   C2 #2      C1 #1      O1       37  37   3   7     1    -170.041     0.067   0.000   2.256   0.000
 C7   C2 #2      C3 #3      H3       37  37  37   5     0     179.764     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      CL1      37  37  37  12     0     179.969     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37   1   1   3     0     173.441     0.009   0.000   0.000   0.300
 C7   C8 #8      C9 #9      H91      37   1   1   5     0      53.317     0.012   0.000   0.000   0.389
 C7   C8 #8      C9 #9      H92      37   1   1   5     0     -65.862     0.009   0.000   0.000   0.389
 C7   C8 #8      N2 #19     C11      37   1  40  37     0     -93.095     0.145   0.000   0.000   0.250
 C7   C8 #8      N2 #19     N1       37   1  40  10     0      48.546     0.022   0.000   0.000   0.250
 C8   C7 #7      C6 #6      H6        1  37  37   5     0      -1.323     0.004   0.000   7.000   0.000
 C8   C9 #9      C10 #10    O2        1   1   3   7     0     126.999     0.567   0.825   0.139   0.325
 C8   C9 #9      C10 #10    O3        1   1   3   6     0     -57.197    -0.324  -0.117  -0.333   0.202
 C8   N2 #19     C11 #11    C12       1  40  37  37     0     -50.378     2.596   0.000   4.336   0.370
 C8   N2 #19     C11 #11    C16       1  40  37  37     0     132.444     2.693   0.000   4.336   0.370
 C8   N2 #19     N1 #18     H10       1  40  10  28     0     151.581     0.000   0.000   0.000   0.000
 C9   C8 #8      N2 #19     C11       1   1  40  37     0     145.662     0.153   0.000   0.000   0.250
 C9   C8 #8      N2 #19     N1        1   1  40  10     0     -72.697     0.027   0.000   0.000   0.250
 C9   C10 #10    O3 #24     H30       1   3   6  24     0    -176.236     0.015  -1.166   5.078  -0.545
 C10  C9 #9      C8 #8      N2        3   1   1  40     0     -66.010     0.007   0.000   0.000   0.300
 C10  C9 #9      C8 #8      H8        3   1   1   5     0      55.915    -0.160  -0.256   0.058   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  63     0       0.711     0.001   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0     179.954     0.000   0.000   7.000   0.000
 C11  C16 #16    C15 #15    C14      37  37  64  63     0      -0.908     0.002   0.000   7.000   0.000
 C11  C16 #16    C15 #15    N3       37  37  64  66     0     179.108     0.002   0.000   7.000   0.000
 C11  N2 #19     C8 #8      H8       37  40   1   5     0      24.818     0.209   0.000   0.000   0.329
 C11  N2 #19     N1 #18     H10      37  40  10  28     0     -65.708     0.000   0.000   0.000   0.000
 C12  C11 #11    C16 #16    C15      37  37  37  64     0       1.891     0.008   0.000   7.000   0.000
 C12  C11 #11    C16 #16    H16      37  37  37   5     0    -179.388     0.001   0.000   7.000   0.000
 C12  C11 #11    N2 #19     N1       37  37  40  10     0     168.166     0.168   0.000   4.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  63  64     0       0.366     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    S1       37  37  63  44     0     179.964     0.000   0.000   7.000   0.000
 C13  C12 #12    C11 #11    C16      37  37  37  37     0      -1.810     0.007   0.000   7.000   0.000
 C13  C12 #12    C11 #11    N2       37  37  37  40     0    -179.130     0.002   0.000   7.000   0.000
 C13  C14 #14    C15 #15    C16      37  63  64  37     0      -0.264     0.000   0.000   7.000   0.000
 C13  C14 #14    C15 #15    N3       37  63  64  66     0     179.722     0.000   0.000   7.000   0.000
 C13  C14 #14    S1 #25     N4       37  63  44  65     0    -179.720     0.000   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      63  37  37   5     0    -177.481     0.014   0.000   7.000   0.000
 C14  C15 #15    C16 #16    H16      63  64  37   5     0    -179.688     0.000   0.000   7.000   0.000
 C14  C15 #15    N3 #20     N4       63  64  66  65     0       0.035     0.000   0.000   7.000   0.000
 C14  S1 #25     N4 #21     N3       63  44  65  66     0       0.101     0.000   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      64  63  37   5     0    -178.873     0.003   0.000   7.000   0.000
 C15  C14 #14    S1 #25     N4       64  63  44  65     0      -0.076     0.000   0.000   7.000   0.000
 C15  C16 #16    C11 #11    N2       64  37  37  40     0     179.141     0.002   0.000   7.000   0.000
 C15  N3 #20     N4 #21     S1       64  66  65  44     0      -0.095     0.000   0.000   7.000   0.000
 C16  C11 #11    C12 #12    H12      37  37  37   5     0     176.328     0.029   0.000   7.000   0.000
 C16  C11 #11    N2 #19     N1       37  37  40  10     0      -9.012     0.098   0.000   4.000   0.000
 C16  C15 #15    C14 #14    S1       37  64  63  44     0    -179.948     0.000   0.000   7.000   0.000
 C16  C15 #15    N3 #20     N4       37  64  66  65     0    -179.981     0.000   0.000   7.000   0.000
 CL1  C5 #5      C4 #4      H4       12  37  37   5     0      -0.113     0.000   0.000   7.000   0.000
 CL1  C5 #5      C6 #6      H6       12  37  37   5     0      -0.024     0.000   0.000   7.000   0.000
 N1   N2 #19     C8 #8      H8       10  40   1   5     0     166.459     0.030   0.000   0.000   0.250
 N2   C8 #8      C9 #9      H91      40   1   1   5     0     173.866     0.008   0.000   0.000   0.300
 N2   C8 #8      C9 #9      H92      40   1   1   5     0      54.688     0.006   0.000   0.000   0.300
 N2   C11 #11    C12 #12    H12      40  37  37   5     0      -0.992     0.002   0.000   7.000   0.000
 N2   C11 #11    C16 #16    H16      40  37  37   5     0      -2.138     0.010   0.000   7.000   0.000
 N2   N1 #18     C1 #1      O1       40  10   3   7     0    -168.868     0.224   0.000   6.000   0.000
 N3   C15 #15    C14 #14    S1       66  64  63  44     0       0.037     0.000   0.000   7.000   0.000
 N3   C15 #15    C16 #16    H16      66  64  37   5     0       0.328     0.000   0.000   7.000   0.000
 O1   C1 #1      N1 #18     H10       7   3  10  28     0      -3.446     1.001   1.435   4.975  -0.454
 O2   C10 #10    C9 #9      H91       7   3   1   5     0    -110.573    -0.730   0.659  -1.407   0.308
 O2   C10 #10    C9 #9      H92       7   3   1   5     0       4.236     0.955   0.659  -1.407   0.308
 O2   C10 #10    O3 #24     H30       7   3   6  24     0      -0.149     1.604   1.662   6.152  -0.058
 O3   C10 #10    C9 #9      H91       6   3   1   5     0      65.230    -0.508   0.000  -0.624   0.330
 O3   C10 #10    C9 #9      H92       6   3   1   5     0    -179.960     0.000   0.000  -0.624   0.330
 S1   C14 #14    C13 #13    H13      44  63  37   5     0       0.724     0.001   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  37  37   5     0       0.041     0.000   0.000   7.000   0.000
 H8   C8 #8      C9 #9      H91       5   1   1   5     0     -64.209    -0.916   0.284  -1.386   0.314
 H8   C8 #8      C9 #9      H92       5   1   1   5     0     176.613    -0.002   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H13       5  37  37   5     0       1.762     0.007   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.7720


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.537    44.930    95.601   -50.672   -21.499     6.106

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.778   -0.042    0.184   -0.227   -5.308  4.095  0.067 
 C5 #5      C1 #1       4.273   -0.063    0.039   -0.101    7.394  4.095  0.067 
 C5 #5      C2 #2       2.787    4.068    5.953   -1.885    1.339  4.193  0.068 
 C6 #6      C1 #1       3.785   -0.044    0.180   -0.224   -5.297  4.095  0.067 
 C6 #6      C3 #3       2.799    3.908    5.744   -1.836    1.967  4.193  0.068 
 C7 #7      C4 #4       2.810    3.751    5.539   -1.788    1.874  4.193  0.068 
 C8 #8      C1 #1       2.906    1.395    2.400   -1.005   23.484  3.961  0.068 
 C8 #8      C3 #3       3.825   -0.053    0.148   -0.201   -4.942  4.075  0.067 
 C8 #8      C4 #4       4.330   -0.059    0.030   -0.089   -5.830  4.075  0.067 
 C8 #8      C5 #5       3.825   -0.053    0.148   -0.201    5.831  4.075  0.067 
 C9 #9      C1 #1       3.566   -0.017    0.252   -0.269    3.047  3.961  0.068 
 C9 #9      C2 #2       3.355    0.229    0.700   -0.470    0.385  4.075  0.067 
 C9 #9      C3 #3       4.567   -0.048    0.015   -0.063   -0.658  4.075  0.067 
 C9 #9      C5 #5       4.531   -0.050    0.017   -0.066    0.783  4.075  0.067 
 C9 #9      C6 #6       3.312    0.297    0.809   -0.512   -0.678  4.075  0.067 
 C10 #10    C2 #2       4.707   -0.043    0.011   -0.054    3.966  4.095  0.067 
 C10 #10    C6 #6       4.598   -0.048    0.015   -0.063   -7.062  4.095  0.067 
 C10 #10    C7 #7       3.831   -0.052    0.155   -0.207   -6.068  4.095  0.067 
 C11 #11    C1 #1       3.321    0.312    0.834   -0.522    4.018  4.095  0.067 
 C11 #11    C2 #2       3.636    0.050    0.394   -0.343    0.777  4.193  0.068 
 C11 #11    C6 #6       4.362   -0.064    0.041   -0.105   -1.129  4.193  0.068 
 C11 #11    C7 #7       3.293    0.547    1.198   -0.650   -1.069  4.193  0.068 
 C11 #11    C9 #9       3.714   -0.031    0.213   -0.244    0.404  4.075  0.067 
 C11 #11    C10 #10     3.982   -0.065    0.096   -0.161    5.428  4.095  0.067 
 C12 #12    C1 #1       4.636   -0.046    0.013   -0.059   -5.781  4.095  0.067 
 C12 #12    C2 #2       4.721   -0.048    0.014   -0.062   -0.900  4.193  0.068 
 C12 #12    C6 #6       4.815   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C12 #12    C7 #7       4.032   -0.064    0.111   -0.175    1.751  4.193  0.068 
 C12 #12    C8 #8       3.021    1.204    2.127   -0.923   -6.236  4.075  0.067 
 C12 #12    C9 #9       4.143   -0.066    0.054   -0.119   -0.725  4.075  0.067 
 C12 #12    C10 #10     4.060   -0.067    0.075   -0.142   -7.987  4.095  0.067 
 C13 #13    C8 #8       4.369   -0.057    0.027   -0.084   -5.778  4.075  0.067 
 C14 #14    C11 #11     2.813    3.712    5.488   -1.776    0.348  4.193  0.068 
 C15 #15    C12 #12     2.791    4.006    5.872   -1.866   -2.987  4.193  0.068 
 C16 #16    C1 #1       3.476    0.109    0.497   -0.389   -7.682  4.095  0.067 
 C16 #16    C2 #2       4.013   -0.062    0.118   -0.181   -1.057  4.193  0.068 
 C16 #16    C7 #7       4.090   -0.066    0.093   -0.160    1.727  4.193  0.068 
 C16 #16    C8 #8       3.673   -0.019    0.243   -0.262   -5.143  4.075  0.067 
 C16 #16    C13 #13     2.816    3.675    5.440   -1.765    1.955  4.193  0.068 
 CL1 #17    C2 #2       4.507   -0.111    0.046   -0.157   -1.112  4.142  0.136 
 CL1 #17    C3 #3       3.996   -0.130    0.215   -0.345    1.634  4.142  0.136 
 CL1 #17    C7 #7       4.006   -0.131    0.209   -0.339    1.560  4.142  0.136 
 N1 #18     C3 #3       3.711   -0.036    0.206   -0.242    4.072  4.055  0.068 
 N1 #18     C6 #6       4.212   -0.064    0.042   -0.106    4.792  4.055  0.068 
 N1 #18     C7 #7       2.809    2.681    4.132   -1.451    5.125  4.055  0.068 
 N1 #18     C9 #9       3.067    0.585    1.265   -0.680   -1.999  3.914  0.070 
 N1 #18     C10 #10     3.800   -0.066    0.110   -0.176  -23.307  3.938  0.070 
 N1 #18     C12 #12     3.681   -0.028    0.228   -0.255    4.105  4.055  0.068 
 N1 #18     C15 #15     4.196   -0.065    0.044   -0.109   -7.286  4.055  0.068 
 N1 #18     C16 #16     2.786    2.926    4.456   -1.530    5.401  4.055  0.068 
 N2 #19     C2 #2       2.792    2.861    4.369   -1.509   -3.695  4.055  0.068 
 N2 #19     C3 #3       4.169   -0.066    0.047   -0.113    5.774  4.055  0.068 
 N2 #19     C6 #6       3.723   -0.039    0.198   -0.237    4.843  4.055  0.068 
 N2 #19     C10 #10     2.999    0.883    1.697   -0.814  -26.327  3.938  0.070 
 N2 #19     C13 #13     3.750   -0.045    0.181   -0.226    4.808  4.055  0.068 
 N2 #19     C14 #14     4.230   -0.064    0.039   -0.103   -1.518  4.055  0.068 
 N2 #19     C15 #15     3.770   -0.049    0.170   -0.218   -7.245  4.055  0.068 
 N3 #20     C11 #11     3.773   -0.057    0.114   -0.171   -1.480  3.955  0.063 
 N3 #20     C12 #12     4.177   -0.057    0.031   -0.088    2.677  3.955  0.063 
 N3 #20     C13 #13     3.660   -0.042    0.167   -0.209    2.288  3.955  0.063 
 N4 #21     C13 #13     3.864   -0.061    0.125   -0.186    2.106  4.055  0.068 
 N4 #21     C16 #16     3.607    0.000    0.291   -0.291    2.255  4.055  0.068 
 O1 #22     C3 #3       2.827    1.523    2.524   -1.001    7.402  3.916  0.061 
 O1 #22     C4 #4       4.219   -0.051    0.023   -0.075    6.650  3.916  0.061 
 O1 #22     C7 #7       3.615   -0.039    0.166   -0.205    5.559  3.916  0.061 
 O1 #22     C8 #8       4.120   -0.052    0.019   -0.071  -23.267  3.747  0.067 
 O1 #22     C11 #11     4.324   -0.047    0.017   -0.064   -4.327  3.916  0.061 
 O1 #22     C16 #16     4.183   -0.053    0.026   -0.079    6.708  3.916  0.061 
 O1 #22     N2 #19      3.551   -0.064    0.125   -0.189   19.284  3.717  0.070 
 O2 #23     C8 #8       3.517   -0.053    0.148   -0.201  -20.401  3.747  0.067 
 O2 #23     N1 #18      4.201   -0.048    0.014   -0.063   18.257  3.717  0.070 
 O2 #23     N2 #19      3.667   -0.070    0.083   -0.153   24.907  3.717  0.070 
 O3 #24     C7 #7       4.252   -0.052    0.023   -0.075    7.199  3.936  0.063 
 O3 #24     C8 #8       2.887    0.800    1.567   -0.767  -28.256  3.771  0.068 
 O3 #24     C11 #11     4.132   -0.058    0.033   -0.091   -5.161  3.936  0.063 
 O3 #24     C12 #12     3.754   -0.057    0.114   -0.171    8.510  3.936  0.063 
 O3 #24     N2 #19      3.529   -0.060    0.149   -0.209   29.498  3.742  0.071 
 S1 #25     C11 #11     4.510   -0.122    0.069   -0.191    1.316  4.286  0.134 
 S1 #25     C12 #12     4.070   -0.118    0.257   -0.375   -1.639  4.286  0.134 
 S1 #25     C16 #16     3.863   -0.038    0.489   -0.526   -1.725  4.286  0.134 
 H3 #26     C1 #1       2.705    0.471    0.841   -0.371    7.374  3.633  0.027 
 H3 #26     C5 #5       3.399   -0.004    0.096   -0.100    1.917  3.793  0.025 
 H3 #26     C6 #6       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H3 #26     C7 #7       3.422   -0.007    0.089   -0.096   -1.544  3.793  0.025 
 H3 #26     O1 #22      2.539    0.363    0.744   -0.380  -10.966  3.280  0.036 
 H4 #27     C2 #2       3.404   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H4 #27     C6 #6       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #27     C7 #7       3.898   -0.024    0.017   -0.041   -1.811  3.793  0.025 
 H4 #27     CL1 #17     2.856    0.579    1.155   -0.576   -2.276  3.713  0.053 
 H4 #27     H3 #26      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H6 #28     C2 #2       3.413   -0.006    0.091   -0.098    0.930  3.793  0.025 
 H6 #28     C3 #3       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H6 #28     C4 #4       3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H6 #28     C8 #8       2.760    0.323    0.637   -0.314    6.815  3.599  0.028 
 H6 #28     C9 #9       3.382   -0.023    0.061   -0.084    0.885  3.599  0.028 
 H6 #28     CL1 #17     2.836    0.640    1.242   -0.602   -2.291  3.713  0.053 
 H8 #29     C1 #1       3.883   -0.024    0.012   -0.035    0.000  3.633  0.027 
 H8 #29     C2 #2       3.355    0.003    0.113   -0.109    0.000  3.793  0.025 
 H8 #29     C5 #5       4.017   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H8 #29     C6 #6       2.647    0.899    1.401   -0.502    0.000  3.793  0.025 
 H8 #29     C10 #10     2.701    0.479    0.852   -0.374    0.000  3.633  0.027 
 H8 #29     C11 #11     2.599    1.089    1.652   -0.563    0.000  3.793  0.025 
 H8 #29     C12 #12     2.601    1.079    1.639   -0.560    0.000  3.793  0.025 
 H8 #29     C13 #13     3.853   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H8 #29     C16 #16     3.885   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H8 #29     N1 #18      3.363   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H8 #29     O3 #24      2.538    0.433    0.839   -0.406    0.000  3.325  0.035 
 H8 #29     H6 #28      2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 H91 #30    C2 #2       3.717   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H91 #30    C6 #6       3.067    0.121    0.316   -0.195    0.000  3.793  0.025 
 H91 #30    C7 #7       2.718    0.670    1.094   -0.424    0.000  3.793  0.025 
 H91 #30    N2 #19      3.435   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H91 #30    O2 #23      3.047   -0.026    0.091   -0.117    0.000  3.280  0.036 
 H91 #30    O3 #24      2.669    0.197    0.491   -0.294    0.000  3.325  0.035 
 H91 #30    H6 #28      2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H91 #30    H8 #29      2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H92 #31    C1 #1       3.144    0.022    0.163   -0.141    0.000  3.633  0.027 
 H92 #31    C2 #2       3.219    0.040    0.183   -0.143    0.000  3.793  0.025 
 H92 #31    C6 #6       3.799   -0.025    0.024   -0.049    0.000  3.793  0.025 
 H92 #31    C7 #7       2.817    0.434    0.770   -0.337    0.000  3.793  0.025 
 H92 #31    N1 #18      2.767    0.285    0.591   -0.306    0.000  3.563  0.030 
 H92 #31    N2 #19      2.709    0.386    0.737   -0.351    0.000  3.563  0.030 
 H92 #31    O2 #23      2.559    0.322    0.683   -0.361    0.000  3.280  0.036 
 H92 #31    O3 #24      3.289   -0.035    0.040   -0.076    0.000  3.325  0.035 
 H92 #31    H8 #29      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12 #32    C7 #7       4.057   -0.021    0.010   -0.032   -1.741  3.793  0.025 
 H12 #32    C8 #8       2.830    0.222    0.489   -0.267    8.866  3.599  0.028 
 H12 #32    C9 #9       3.682   -0.027    0.021   -0.048    0.814  3.599  0.028 
 H12 #32    C10 #10     3.365   -0.019    0.072   -0.090    9.611  3.633  0.027 
 H12 #32    C14 #14     3.368    0.001    0.107   -0.106    0.437  3.793  0.025 
 H12 #32    C15 #15     3.879   -0.024    0.018   -0.042    2.880  3.793  0.025 
 H12 #32    C16 #16     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #32    N2 #19      2.677    0.452    0.830   -0.378   -6.700  3.563  0.030 
 H12 #32    O3 #24      2.805    0.068    0.282   -0.213  -11.342  3.325  0.035 
 H12 #32    H8 #29      2.187    0.425    0.738   -0.313    0.000  2.970  0.022 
 H13 #33    C11 #11     3.447   -0.010    0.081   -0.092    1.068  3.793  0.025 
 H13 #33    C15 #15     3.429   -0.008    0.086   -0.095    2.439  3.793  0.025 
 H13 #33    C16 #16     3.902   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H13 #33    S1 #25      3.118    0.303    0.701   -0.399    2.131  3.929  0.044 
 H13 #33    H12 #32     2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H16 #34    C1 #1       2.924    0.147    0.372   -0.225    9.109  3.633  0.027 
 H16 #34    C2 #2       3.708   -0.024    0.033   -0.057    1.143  3.793  0.025 
 H16 #34    C12 #12     3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H16 #34    C13 #13     3.900   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H16 #34    C14 #14     3.379   -0.001    0.103   -0.104    0.436  3.793  0.025 
 H16 #34    N1 #18      2.491    1.066    1.665   -0.600   -8.037  3.563  0.030 
 H16 #34    N2 #19      2.755    0.303    0.617   -0.315   -6.513  3.563  0.030 
 H16 #34    N3 #20      2.736    0.151    0.410   -0.259   -3.046  3.368  0.034 
 H16 #34    O1 #22      3.371   -0.035    0.025   -0.061   -8.301  3.280  0.036 
 H10 #35    C2 #2       3.371   -0.031    0.035   -0.067    2.322  3.403  0.031 
 H10 #35    C8 #8       3.319   -0.033    0.028   -0.061   14.021  3.276  0.033 
 H10 #35    C11 #11     2.769    0.137    0.376   -0.239    3.269  3.403  0.031 
 H10 #35    C16 #16     2.910    0.041    0.214   -0.173   -6.227  3.403  0.031 
 H10 #35    O1 #22      2.536   -0.018    0.012   -0.030  -20.314  2.443  0.019 
 H10 #35    H16 #34     2.495   -0.002    0.085   -0.088    7.241  2.792  0.021 
 H30 #36    C9 #9       3.182   -0.032    0.048   -0.080    2.350  3.276  0.033 
 H30 #36    O2 #23      2.189   -0.003    0.075   -0.078  -31.699  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DANCUQ

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S          10
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S          11
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    S1 #2        15    S2 #3        15    C1 #4         1
 C2 #5         1    H11 #6        5    H12 #7        5    H21 #8        5
 H22 #9        5    S1B #10      15    S2B #11      15    C1B #12       1
 C2B #13       1    H11B #14      5    H12B #15      5    H21B #16      5
 H22B #17      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     S1 #2       S      S2 #3       S      C1 #4       CR  
 C2 #5       CR     H11 #6      HC     H12 #7      HC     H21 #8      HC  
 H22 #9      HC     S1B #10     S      S2B #11     S      C1B #12     CR  
 C2B #13     CR     H11B #14    HC     H12B #15    HC     H21B #16    HC  
 H22B #17    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     1.320    S1 #2     -0.560    S2 #3     -0.560    C1 #4      0.230
 C2 #5      0.230    H11 #6     0.000    H12 #7     0.000    H21 #8     0.000
 H22 #9     0.000    S1B #10   -0.560    S2B #11   -0.560    C1B #12    0.230
 C2B #13    0.230    H11B #14   0.000    H12B #15   0.000    H21B #16   0.000
 H22B #17   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    S1 #2      0.000    S2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    H11 #6     0.000    H12 #7     0.000    H21 #8     0.000
 H22 #9     0.000    S1B #10    0.000    S2B #11    0.000    C1B #12    0.000
 C2B #13    0.000    H11B #14   0.000    H12B #15   0.000    H21B #16   0.000
 H22B #17   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -32.45004
 
 Bond Stretching          1.64101
 Angle Bending            7.49190
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.09194
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.03100
     Total Torsion       -0.03100
 Nonbonded
     vdW Repulsion        8.73553
     vdW Attraction      -6.69586
     Net vdW              2.03967
 Electrostatic          -43.68355
 
     RMS gradient =  6.01E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     S1 #2         19   15     0      2.111    2.146   -0.035     0.187     2.022
 SI1 #1     S2 #3         19   15     0      2.111    2.146   -0.035     0.187     2.022
 SI1 #1     S1B #10       19   15     0      2.111    2.146   -0.035     0.187     2.022
 SI1 #1     S2B #11       19   15     0      2.111    2.146   -0.035     0.187     2.022
 S1 #2      C1 #4         15    1     0      1.830    1.805    0.025     0.127     2.893
 S2 #3      C2 #5         15    1     0      1.830    1.805    0.025     0.127     2.893
 C1 #4      H11 #6         1    5     0      1.096    1.093    0.003     0.004     4.766
 C1 #4      H12 #7         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #4      C1B #12        1    1     0      1.533    1.508    0.025     0.184     4.258
 C2 #5      H21 #8         1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #5      H22 #9         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #5      C2B #13        1    1     0      1.533    1.508    0.025     0.184     4.258
 S1B #10    C1B #12       15    1     0      1.830    1.805    0.025     0.127     2.893
 S2B #11    C2B #13       15    1     0      1.830    1.805    0.025     0.127     2.893
 C1B #12    H11B #14       1    5     0      1.096    1.093    0.003     0.004     4.766
 C1B #12    H12B #15       1    5     0      1.095    1.093    0.002     0.001     4.766
 C2B #13    H21B #16       1    5     0      1.096    1.093    0.003     0.004     4.766
 C2B #13    H22B #17       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.6410


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   SI1 #1     S2    15   19   15    0     113.608    108.681      4.927      0.419      0.816
 S1   SI1 #1     S1B   15   19   15    0     101.282    108.681     -7.399      1.030      0.816
 S1   SI1 #1     S2B   15   19   15    0     113.823    108.681      5.142      0.456      0.816
 S2   SI1 #1     S1B   15   19   15    0     113.819    108.681      5.138      0.455      0.816
 S2   SI1 #1     S2B   15   19   15    0     101.282    108.681     -7.399      1.030      0.816
 S1B  SI1 #1     S2B   15   19   15    0     113.608    108.681      4.927      0.419      0.816
 SI1  S1 #2      C1    19   15    1    0      96.890    102.069     -5.179      0.614      1.007
 SI1  S2 #3      C2    19   15    1    0      96.889    102.069     -5.180      0.614      1.007
 S1   C1 #4      H11   15    1    5    0     108.820    109.609     -0.789      0.008      0.576
 S1   C1 #4      H12   15    1    5    0     108.494    109.609     -1.115      0.016      0.576
 S1   C1 #4      C1B   15    1    1    0     111.400    107.397      4.003      0.254      0.743
 H11  C1 #4      H12    5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 H11  C1 #4      C1B    5    1    1    0     110.648    110.549      0.099      0.000      0.636
 H12  C1 #4      C1B    5    1    1    0     110.012    110.549     -0.537      0.004      0.636
 S2   C2 #5      H21   15    1    5    0     108.819    109.609     -0.790      0.008      0.576
 S2   C2 #5      H22   15    1    5    0     108.493    109.609     -1.116      0.016      0.576
 S2   C2 #5      C2B   15    1    1    0     111.400    107.397      4.003      0.254      0.743
 H21  C2 #5      H22    5    1    5    0     107.350    108.836     -1.486      0.025      0.516
 H21  C2 #5      C2B    5    1    1    0     110.650    110.549      0.101      0.000      0.636
 H22  C2 #5      C2B    5    1    1    0     110.013    110.549     -0.536      0.004      0.636
 SI1  S1B #10    C1B   19   15    1    0      96.888    102.069     -5.181      0.614      1.007
 SI1  S2B #11    C2B   19   15    1    0      96.889    102.069     -5.180      0.614      1.007
 C1   C1B #12    S1B    1    1   15    0     111.400    107.397      4.003      0.254      0.743
 C1   C1B #12    H11B   1    1    5    0     110.649    110.549      0.100      0.000      0.636
 C1   C1B #12    H12B   1    1    5    0     110.012    110.549     -0.537      0.004      0.636
 S1B  C1B #12    H11B  15    1    5    0     108.820    109.609     -0.789      0.008      0.576
 S1B  C1B #12    H12B  15    1    5    0     108.493    109.609     -1.116      0.016      0.576
 H11B C1B #12    H12B   5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 C2   C2B #13    S2B    1    1   15    0     111.400    107.397      4.003      0.254      0.743
 C2   C2B #13    H21B   1    1    5    0     110.650    110.549      0.101      0.000      0.636
 C2   C2B #13    H22B   1    1    5    0     110.013    110.549     -0.536      0.004      0.636
 S2B  C2B #13    H21B  15    1    5    0     108.819    109.609     -0.790      0.008      0.576
 S2B  C2B #13    H22B  15    1    5    0     108.493    109.609     -1.116      0.016      0.576
 H21B C2B #13    H22B   5    1    5    0     107.350    108.836     -1.486      0.025      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.4919


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   SI1 #1     S2    15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 S2   SI1 #1     S1    15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 S1   SI1 #1     S1B   15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S1B  SI1 #1     S1    15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S1   SI1 #1     S2B   15   19   15    0     113.823      5.142     -0.035     -0.112      0.250
 S2B  SI1 #1     S1    15   19   15    0     113.823      5.142     -0.035     -0.112      0.250
 S2   SI1 #1     S1B   15   19   15    0     113.819      5.138     -0.035     -0.112      0.250
 S1B  SI1 #1     S2    15   19   15    0     113.819      5.138     -0.035     -0.112      0.250
 S2   SI1 #1     S2B   15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S2B  SI1 #1     S2    15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S1B  SI1 #1     S2B   15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 S2B  SI1 #1     S1B   15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 SI1  S1 #2      C1    19   15    1    0      96.890     -5.179     -0.035      0.113      0.250
 C1   S1 #2      SI1    1   15   19    0      96.890     -5.179      0.025     -0.082      0.250
 SI1  S2 #3      C2    19   15    1    0      96.889     -5.180     -0.035      0.113      0.250
 C2   S2 #3      SI1    1   15   19    0      96.889     -5.180      0.025     -0.082      0.250
 S1   C1 #4      H11   15    1    5    0     108.820     -0.789      0.025     -0.013      0.255
 H11  C1 #4      S1     5    1   15    0     108.820     -0.789      0.003      0.000      0.018
 S1   C1 #4      H12   15    1    5    0     108.494     -1.115      0.025     -0.018      0.255
 H12  C1 #4      S1     5    1   15    0     108.494     -1.115      0.002      0.000      0.018
 S1   C1 #4      C1B   15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C1B  C1 #4      S1     1    1   15    0     111.400      4.003      0.025      0.035      0.139
 H11  C1 #4      H12    5    1    5    0     107.352     -1.484      0.003     -0.001      0.115
 H12  C1 #4      H11    5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 H11  C1 #4      C1B    5    1    1    0     110.648      0.099      0.003      0.000      0.070
 C1B  C1 #4      H11    1    1    5    0     110.648      0.099      0.025      0.001      0.227
 H12  C1 #4      C1B    5    1    1    0     110.012     -0.537      0.002      0.000      0.070
 C1B  C1 #4      H12    1    1    5    0     110.012     -0.537      0.025     -0.008      0.227
 S2   C2 #5      H21   15    1    5    0     108.819     -0.790      0.025     -0.013      0.255
 H21  C2 #5      S2     5    1   15    0     108.819     -0.790      0.003      0.000      0.018
 S2   C2 #5      H22   15    1    5    0     108.493     -1.116      0.025     -0.018      0.255
 H22  C2 #5      S2     5    1   15    0     108.493     -1.116      0.002      0.000      0.018
 S2   C2 #5      C2B   15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C2B  C2 #5      S2     1    1   15    0     111.400      4.003      0.025      0.035      0.139
 H21  C2 #5      H22    5    1    5    0     107.350     -1.486      0.003     -0.001      0.115
 H22  C2 #5      H21    5    1    5    0     107.350     -1.486      0.002     -0.001      0.115
 H21  C2 #5      C2B    5    1    1    0     110.650      0.101      0.003      0.000      0.070
 C2B  C2 #5      H21    1    1    5    0     110.650      0.101      0.025      0.001      0.227
 H22  C2 #5      C2B    5    1    1    0     110.013     -0.536      0.002      0.000      0.070
 C2B  C2 #5      H22    1    1    5    0     110.013     -0.536      0.025     -0.008      0.227
 SI1  S1B #10    C1B   19   15    1    0      96.888     -5.181     -0.035      0.113      0.250
 C1B  S1B #10    SI1    1   15   19    0      96.888     -5.181      0.025     -0.082      0.250
 SI1  S2B #11    C2B   19   15    1    0      96.889     -5.180     -0.035      0.113      0.250
 C2B  S2B #11    SI1    1   15   19    0      96.889     -5.180      0.025     -0.082      0.250
 C1   C1B #12    S1B    1    1   15    0     111.400      4.003      0.025      0.035      0.139
 S1B  C1B #12    C1    15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C1   C1B #12    H11B   1    1    5    0     110.649      0.100      0.025      0.001      0.227
 H11B C1B #12    C1     5    1    1    0     110.649      0.100      0.003      0.000      0.070
 C1   C1B #12    H12B   1    1    5    0     110.012     -0.537      0.025     -0.008      0.227
 H12B C1B #12    C1     5    1    1    0     110.012     -0.537      0.002      0.000      0.070
 S1B  C1B #12    H11B  15    1    5    0     108.820     -0.789      0.025     -0.013      0.255
 H11B C1B #12    S1B    5    1   15    0     108.820     -0.789      0.003      0.000      0.018
 S1B  C1B #12    H12B  15    1    5    0     108.493     -1.116      0.025     -0.018      0.255
 H12B C1B #12    S1B    5    1   15    0     108.493     -1.116      0.002      0.000      0.018
 H11B C1B #12    H12B   5    1    5    0     107.352     -1.484      0.003     -0.001      0.115
 H12B C1B #12    H11B   5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 C2   C2B #13    S2B    1    1   15    0     111.400      4.003      0.025      0.035      0.139
 S2B  C2B #13    C2    15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C2   C2B #13    H21B   1    1    5    0     110.650      0.101      0.025      0.001      0.227
 H21B C2B #13    C2     5    1    1    0     110.650      0.101      0.003      0.000      0.070
 C2   C2B #13    H22B   1    1    5    0     110.013     -0.536      0.025     -0.008      0.227
 H22B C2B #13    C2     5    1    1    0     110.013     -0.536      0.002      0.000      0.070
 S2B  C2B #13    H21B  15    1    5    0     108.819     -0.790      0.025     -0.013      0.255
 H21B C2B #13    S2B    5    1   15    0     108.819     -0.790      0.003      0.000      0.018
 S2B  C2B #13    H22B  15    1    5    0     108.493     -1.116      0.025     -0.018      0.255
 H22B C2B #13    S2B    5    1   15    0     108.493     -1.116      0.002      0.000      0.018
 H21B C2B #13    H22B   5    1    5    0     107.350     -1.486      0.003     -0.001      0.115
 H22B C2B #13    H21B   5    1    5    0     107.350     -1.486      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0919


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  S1 #2      C1 #4      H11      19  15   1   5     0     -83.727     0.135   0.000   0.000   0.400
 SI1  S1 #2      C1 #4      H12      19  15   1   5     0     159.770     0.102   0.000   0.000   0.400
 SI1  S1 #2      C1 #4      C1B      19  15   1   1     5      38.529     0.095   0.000   0.000   0.336
 SI1  S2 #3      C2 #5      H21      19  15   1   5     0     -83.731     0.136   0.000   0.000   0.400
 SI1  S2 #3      C2 #5      H22      19  15   1   5     0     159.769     0.102   0.000   0.000   0.400
 SI1  S2 #3      C2 #5      C2B      19  15   1   1     5      38.526     0.095   0.000   0.000   0.336
 SI1  S1B #10    C1B #12    C1       19  15   1   1     5      38.527     0.095   0.000   0.000   0.336
 SI1  S1B #10    C1B #12    H11B     19  15   1   5     0     -83.729     0.136   0.000   0.000   0.400
 SI1  S1B #10    C1B #12    H12B     19  15   1   5     0     159.768     0.102   0.000   0.000   0.400
 SI1  S2B #11    C2B #13    C2       19  15   1   1     5      38.529     0.095   0.000   0.000   0.336
 SI1  S2B #11    C2B #13    H21B     19  15   1   5     0     -83.729     0.136   0.000   0.000   0.400
 SI1  S2B #11    C2B #13    H22B     19  15   1   5     0     159.772     0.102   0.000   0.000   0.400
 S1   SI1 #1     S2 #3      C2       15  19  15   1     0    -134.078     0.222   0.000   0.000   0.255
 S1   SI1 #1     S1B #10    C1B      15  19  15   1     5     -11.620     0.232   0.000   0.000   0.255
 S1   SI1 #1     S2B #11    C2B      15  19  15   1     0     110.687     0.240   0.000   0.000   0.255
 S1   C1 #4      C1B #12    S1B      15   1   1  15     5     -54.443    -0.340   0.200  -0.800   1.500
 S1   C1 #4      C1B #12    H11B     15   1   1   5     0      66.752     0.264   1.142  -0.644   0.367
 S1   C1 #4      C1B #12    H12B     15   1   1   5     0    -174.794     0.004   1.142  -0.644   0.367
 S2   SI1 #1     S1 #2      C1       15  19  15   1     0    -134.075     0.222   0.000   0.000   0.255
 S2   SI1 #1     S1B #10    C1B      15  19  15   1     0     110.687     0.240   0.000   0.000   0.255
 S2   SI1 #1     S2B #11    C2B      15  19  15   1     5     -11.622     0.232   0.000   0.000   0.255
 S2   C2 #5      C2B #13    S2B      15   1   1  15     5     -54.443    -0.340   0.200  -0.800   1.500
 S2   C2 #5      C2B #13    H21B     15   1   1   5     0      66.753     0.264   1.142  -0.644   0.367
 S2   C2 #5      C2B #13    H22B     15   1   1   5     0    -174.795     0.004   1.142  -0.644   0.367
 C1   S1 #2      SI1 #1     S1B       1  15  19  15     5     -11.622     0.232   0.000   0.000   0.255
 C1   S1 #2      SI1 #1     S2B       1  15  19  15     0     110.687     0.240   0.000   0.000   0.255
 C2   S2 #3      SI1 #1     S1B       1  15  19  15     0     110.687     0.240   0.000   0.000   0.255
 C2   S2 #3      SI1 #1     S2B       1  15  19  15     5     -11.619     0.232   0.000   0.000   0.255
 H11  C1 #4      C1B #12    S1B       5   1   1  15     0      66.752     0.264   1.142  -0.644   0.367
 H11  C1 #4      C1B #12    H11B      5   1   1   5     0    -172.053    -0.012   0.284  -1.386   0.314
 H11  C1 #4      C1B #12    H12B      5   1   1   5     0     -53.599    -0.663   0.284  -1.386   0.314
 H12  C1 #4      C1B #12    S1B       5   1   1  15     0    -174.795     0.004   1.142  -0.644   0.367
 H12  C1 #4      C1B #12    H11B      5   1   1   5     0     -53.600    -0.663   0.284  -1.386   0.314
 H12  C1 #4      C1B #12    H12B      5   1   1   5     0      64.854    -0.928   0.284  -1.386   0.314
 H21  C2 #5      C2B #13    S2B       5   1   1  15     0      66.752     0.264   1.142  -0.644   0.367
 H21  C2 #5      C2B #13    H21B      5   1   1   5     0    -172.053    -0.012   0.284  -1.386   0.314
 H21  C2 #5      C2B #13    H22B      5   1   1   5     0     -53.600    -0.663   0.284  -1.386   0.314
 H22  C2 #5      C2B #13    S2B       5   1   1  15     0    -174.795     0.004   1.142  -0.644   0.367
 H22  C2 #5      C2B #13    H21B      5   1   1   5     0     -53.599    -0.663   0.284  -1.386   0.314
 H22  C2 #5      C2B #13    H22B      5   1   1   5     0      64.853    -0.928   0.284  -1.386   0.314
 S1B  SI1 #1     S2B #11    C2B      15  19  15   1     0    -134.075     0.222   0.000   0.000   0.255
 S2B  SI1 #1     S1B #10    C1B      15  19  15   1     0    -134.078     0.222   0.000   0.000   0.255

   TOTAL TORSION STRAIN ENERGY =    -0.0310


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -41.644     2.040     8.736    -6.696   -43.684     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      S2 #3       4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 C2 #5      S1 #2       4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 H11 #6     SI1 #1      3.307    0.356    0.717   -0.360    0.000  4.290  0.033 
 H12 #7     SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 H21 #8     SI1 #1      3.307    0.356    0.716   -0.360    0.000  4.290  0.033 
 H22 #9     SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 S1B #10    C2 #5       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 S1B #10    H11 #6      3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 S1B #10    H12 #7      3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 S1B #10    H21 #8      4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 S2B #11    C1 #4       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 S2B #11    H11 #6      4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 S2B #11    H21 #8      3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 S2B #11    H22 #9      3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 C1B #12    S2 #3       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 C1B #12    S2B #11     4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 C2B #13    S1 #2       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 C2B #13    S1B #10     4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 H11B #14   SI1 #1      3.307    0.356    0.716   -0.360    0.000  4.290  0.033 
 H11B #14   S1 #2       3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 H11B #14   S2 #3       4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 H11B #14   H11 #6      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H11B #14   H12 #7      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H12B #15   SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 H12B #15   S1 #2       3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 H12B #15   H11 #6      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H12B #15   H12 #7      2.535    0.030    0.150   -0.121    0.000  2.970  0.022 
 H21B #16   SI1 #1      3.307    0.356    0.716   -0.360    0.000  4.290  0.033 
 H21B #16   S1 #2       4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 H21B #16   S2 #3       3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 H21B #16   H21 #8      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H21B #16   H22 #9      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H22B #17   SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 H22B #17   S2 #3       3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 H22B #17   H21 #8      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H22B #17   H22 #9      2.535    0.029    0.150   -0.121    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAPSUO03

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        40
 N2 #5        40    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    C11 #16      37
 C12 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26       28    H10 #27      28    H11 #28      28
 H12 #29      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    N1 #4       NC=C
 N2 #5       NC=C   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     C11 #16     CB  
 C12 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HNCC   H10 #27     HNCC   H11 #28     HNCC
 H12 #29     HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.318    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.900
 N2 #5     -0.900    C1 #6     -0.009    C2 #7     -0.150    C3 #8     -0.150
 C4 #9      0.100    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.009
 C8 #13    -0.150    C9 #14    -0.150    C10 #15    0.100    C11 #16   -0.150
 C12 #17   -0.150    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.400    H10 #27    0.400    H11 #28    0.400
 H12 #29    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.72509
 
 Bond Stretching          2.59414
 Angle Bending            5.17474
 Out-of-Plane Bending     1.52683
 Stretch-Bend             0.33538
 Bond Torsion
     Rotatable Bonds      6.17341
     Ring Bonds           1.17767
     Total Torsion        7.35108
 Nonbonded
     vdW Repulsion       62.79185
     vdW Attraction     -31.52646
     Net vdW             31.26539
 Electrostatic           17.47754
 
     RMS gradient =  2.17E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.452    1.450    0.002     0.004    10.748
 S1 #1      O2 #3         18   32     0      1.452    1.450    0.002     0.003    10.748
 S1 #1      C1 #6         18   37     0      1.778    1.770    0.008     0.015     3.281
 S1 #1      C7 #12        18   37     0      1.778    1.770    0.008     0.015     3.281
 N1 #4      C4 #9         40   37     0      1.398    1.398    0.000     0.000     6.168
 N1 #4      H9 #26        40   28     0      1.015    1.018   -0.003     0.004     6.576
 N1 #4      H10 #27       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N2 #5      C10 #15       40   37     0      1.398    1.398    0.000     0.000     6.168
 N2 #5      H11 #28       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N2 #5      H12 #29       40   28     0      1.015    1.018   -0.003     0.004     6.576
 C1 #6      C2 #7         37   37     0      1.395    1.374    0.021     0.177     5.573
 C1 #6      C6 #11        37   37     0      1.396    1.374    0.022     0.186     5.573
 C2 #7      C3 #8         37   37     0      1.397    1.374    0.023     0.211     5.573
 C2 #7      H1 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C3 #8      C4 #9         37   37     0      1.399    1.374    0.025     0.237     5.573
 C3 #8      H2 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #9      C5 #10        37   37     0      1.399    1.374    0.025     0.234     5.573
 C5 #10     C6 #11        37   37     0      1.397    1.374    0.023     0.208     5.573
 C5 #10     H3 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #11     H4 #21        37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #12     C8 #13        37   37     0      1.396    1.374    0.022     0.185     5.573
 C7 #12     C12 #17       37   37     0      1.395    1.374    0.021     0.178     5.573
 C8 #13     C9 #14        37   37     0      1.397    1.374    0.023     0.208     5.573
 C8 #13     H5 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #14     C10 #15       37   37     0      1.399    1.374    0.025     0.234     5.573
 C9 #14     H6 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #15    C11 #16       37   37     0      1.399    1.374    0.025     0.236     5.573
 C11 #16    C12 #17       37   37     0      1.397    1.374    0.023     0.211     5.573
 C11 #16    H7 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #17    H8 #25        37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     2.5941


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.317    120.924     -0.607      0.013      1.569
 O1   S1 #1      C1    32   18   37    0     107.114    105.280      1.834      0.109      1.497
 O1   S1 #1      C7    32   18   37    0     107.781    105.280      2.501      0.202      1.497
 O2   S1 #1      C1    32   18   37    0     107.782    105.280      2.502      0.202      1.497
 O2   S1 #1      C7    32   18   37    0     107.115    105.280      1.835      0.109      1.497
 C1   S1 #1      C7    37   18   37    0     105.894    104.380      1.514      0.058      1.157
 C4   N1 #4      H9    37   40   28    0     114.269    110.288      3.981      0.224      0.662
 C4   N1 #4      H10   37   40   28    0     114.262    110.288      3.974      0.223      0.662
 H9   N1 #4      H10   28   40   28    0     112.409    109.160      3.249      0.127      0.560
 C10  N2 #5      H11   37   40   28    0     114.258    110.288      3.970      0.222      0.662
 C10  N2 #5      H12   37   40   28    0     114.272    110.288      3.984      0.224      0.662
 H11  N2 #5      H12   28   40   28    0     112.410    109.160      3.250      0.127      0.560
 S1   C1 #6      C2    18   37   37    0     119.990    113.991      5.999      0.778      1.029
 S1   C1 #6      C6    18   37   37    0     119.414    113.991      5.423      0.638      1.029
 C2   C1 #6      C6    37   37   37    0     120.551    119.977      0.574      0.005      0.669
 C1   C2 #7      C3    37   37   37    0     119.370    119.977     -0.607      0.005      0.669
 C1   C2 #7      H1    37   37    5    0     121.093    120.571      0.522      0.003      0.563
 C3   C2 #7      H1    37   37    5    0     119.527    120.571     -1.044      0.014      0.563
 C2   C3 #8      C4    37   37   37    0     120.848    119.977      0.871      0.011      0.669
 C2   C3 #8      H2    37   37    5    0     119.029    120.571     -1.542      0.030      0.563
 C4   C3 #8      H2    37   37    5    0     120.122    120.571     -0.449      0.002      0.563
 N1   C4 #9      C3    40   37   37    0     120.153    121.633     -1.480      0.051      1.045
 N1   C4 #9      C5    40   37   37    0     120.158    121.633     -1.475      0.050      1.045
 C3   C4 #9      C5    37   37   37    0     118.797    119.977     -1.179      0.021      0.669
 C4   C5 #10     C6    37   37   37    0     120.827    119.977      0.850      0.011      0.669
 C4   C5 #10     H3    37   37    5    0     120.118    120.571     -0.453      0.003      0.563
 C6   C5 #10     H3    37   37    5    0     119.054    120.571     -1.517      0.029      0.563
 C1   C6 #11     C5    37   37   37    0     119.389    119.977     -0.588      0.005      0.669
 C1   C6 #11     H4    37   37    5    0     120.983    120.571      0.412      0.002      0.563
 C5   C6 #11     H4    37   37    5    0     119.614    120.571     -0.957      0.011      0.563
 S1   C7 #12     C8    18   37   37    0     119.414    113.991      5.423      0.638      1.029
 S1   C7 #12     C12   18   37   37    0     119.991    113.991      6.000      0.778      1.029
 C8   C7 #12     C12   37   37   37    0     120.550    119.977      0.573      0.005      0.669
 C7   C8 #13     C9    37   37   37    0     119.393    119.977     -0.584      0.005      0.669
 C7   C8 #13     H5    37   37    5    0     120.983    120.571      0.412      0.002      0.563
 C9   C8 #13     H5    37   37    5    0     119.611    120.571     -0.960      0.011      0.563
 C8   C9 #14     C10   37   37   37    0     120.822    119.977      0.845      0.010      0.669
 C8   C9 #14     H6    37   37    5    0     119.059    120.571     -1.512      0.029      0.563
 C10  C9 #14     H6    37   37    5    0     120.118    120.571     -0.453      0.003      0.563
 N2   C10 #15    C9    40   37   37    0     120.153    121.633     -1.480      0.051      1.045
 N2   C10 #15    C11   40   37   37    0     120.155    121.633     -1.478      0.051      1.045
 C9   C10 #15    C11   37   37   37    0     118.801    119.977     -1.176      0.020      0.669
 C10  C11 #16    C12   37   37   37    0     120.847    119.977      0.870      0.011      0.669
 C10  C11 #16    H7    37   37    5    0     120.123    120.571     -0.448      0.002      0.563
 C12  C11 #16    H7    37   37    5    0     119.030    120.571     -1.541      0.030      0.563
 C7   C12 #17    C11   37   37   37    0     119.369    119.977     -0.608      0.005      0.669
 C7   C12 #17    H8    37   37    5    0     121.093    120.571      0.522      0.003      0.563
 C11  C12 #17    H8    37   37    5    0     119.528    120.571     -1.043      0.014      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.1747


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.317     -0.607      0.002     -0.001      0.404
 O2   S1 #1      O1    32   18   32    0     120.317     -0.607      0.002     -0.001      0.404
 O1   S1 #1      C1    32   18   37    0     107.114      1.834      0.002      0.003      0.300
 C1   S1 #1      O1    37   18   32    0     107.114      1.834      0.008      0.011      0.300
 O1   S1 #1      C7    32   18   37    0     107.781      2.501      0.002      0.004      0.300
 C7   S1 #1      O1    37   18   32    0     107.781      2.501      0.008      0.015      0.300
 O2   S1 #1      C1    32   18   37    0     107.782      2.502      0.002      0.004      0.300
 C1   S1 #1      O2    37   18   32    0     107.782      2.502      0.008      0.015      0.300
 O2   S1 #1      C7    32   18   37    0     107.115      1.835      0.002      0.003      0.300
 C7   S1 #1      O2    37   18   32    0     107.115      1.835      0.008      0.011      0.300
 C1   S1 #1      C7    37   18   37    0     105.894      1.514      0.008      0.009      0.300
 C7   S1 #1      C1    37   18   37    0     105.894      1.514      0.008      0.009      0.300
 C4   N1 #4      H9    37   40   28    0     114.269      3.981      0.000      0.001      0.423
 H9   N1 #4      C4    28   40   37    0     114.269      3.981     -0.003     -0.005      0.186
 C4   N1 #4      H10   37   40   28    0     114.262      3.974      0.000      0.001      0.423
 H10  N1 #4      C4    28   40   37    0     114.262      3.974     -0.003     -0.005      0.186
 H9   N1 #4      H10   28   40   28    0     112.409      3.249     -0.003     -0.002      0.094
 H10  N1 #4      H9    28   40   28    0     112.409      3.249     -0.003     -0.002      0.094
 C10  N2 #5      H11   37   40   28    0     114.258      3.970      0.000      0.001      0.423
 H11  N2 #5      C10   28   40   37    0     114.258      3.970     -0.003     -0.005      0.186
 C10  N2 #5      H12   37   40   28    0     114.272      3.984      0.000      0.001      0.423
 H12  N2 #5      C10   28   40   37    0     114.272      3.984     -0.003     -0.005      0.186
 H11  N2 #5      H12   28   40   28    0     112.410      3.250     -0.003     -0.002      0.094
 H12  N2 #5      H11   28   40   28    0     112.410      3.250     -0.003     -0.002      0.094
 S1   C1 #6      C2    18   37   37    0     119.990      5.999      0.008      0.061      0.500
 C2   C1 #6      S1    37   37   18    0     119.990      5.999      0.021      0.097      0.300
 S1   C1 #6      C6    18   37   37    0     119.414      5.423      0.008      0.055      0.500
 C6   C1 #6      S1    37   37   18    0     119.414      5.423      0.022      0.090      0.300
 C2   C1 #6      C6    37   37   37    0     120.551      0.574      0.021     -0.013     -0.411
 C6   C1 #6      C2    37   37   37    0     120.551      0.574      0.022     -0.013     -0.411
 C1   C2 #7      C3    37   37   37    0     119.370     -0.607      0.021      0.013     -0.411
 C3   C2 #7      C1    37   37   37    0     119.370     -0.607      0.023      0.015     -0.411
 C1   C2 #7      H1    37   37    5    0     121.093      0.522      0.021      0.007      0.250
 H1   C2 #7      C1     5   37   37    0     121.093      0.522      0.004      0.001      0.279
 C3   C2 #7      H1    37   37    5    0     119.527     -1.044      0.023     -0.015      0.250
 H1   C2 #7      C3     5   37   37    0     119.527     -1.044      0.004     -0.003      0.279
 C2   C3 #8      C4    37   37   37    0     120.848      0.871      0.023     -0.021     -0.411
 C4   C3 #8      C2    37   37   37    0     120.848      0.871      0.025     -0.022     -0.411
 C2   C3 #8      H2    37   37    5    0     119.029     -1.542      0.023     -0.023      0.250
 H2   C3 #8      C2     5   37   37    0     119.029     -1.542      0.003     -0.004      0.279
 C4   C3 #8      H2    37   37    5    0     120.122     -0.449      0.025     -0.007      0.250
 H2   C3 #8      C4     5   37   37    0     120.122     -0.449      0.003     -0.001      0.279
 N1   C4 #9      C3    40   37   37    0     120.153     -1.480      0.000     -0.001      0.901
 C3   C4 #9      N1    37   37   40    0     120.153     -1.480      0.025     -0.040      0.429
 N1   C4 #9      C5    40   37   37    0     120.158     -1.475      0.000     -0.001      0.901
 C5   C4 #9      N1    37   37   40    0     120.158     -1.475      0.025     -0.039      0.429
 C3   C4 #9      C5    37   37   37    0     118.797     -1.179      0.025      0.030     -0.411
 C5   C4 #9      C3    37   37   37    0     118.797     -1.179      0.025      0.030     -0.411
 C4   C5 #10     C6    37   37   37    0     120.827      0.850      0.025     -0.022     -0.411
 C6   C5 #10     C4    37   37   37    0     120.827      0.850      0.023     -0.020     -0.411
 C4   C5 #10     H3    37   37    5    0     120.118     -0.453      0.025     -0.007      0.250
 H3   C5 #10     C4     5   37   37    0     120.118     -0.453      0.003     -0.001      0.279
 C6   C5 #10     H3    37   37    5    0     119.054     -1.517      0.023     -0.022      0.250
 H3   C5 #10     C6     5   37   37    0     119.054     -1.517      0.003     -0.004      0.279
 C1   C6 #11     C5    37   37   37    0     119.389     -0.588      0.022      0.013     -0.411
 C5   C6 #11     C1    37   37   37    0     119.389     -0.588      0.023      0.014     -0.411
 C1   C6 #11     H4    37   37    5    0     120.983      0.412      0.022      0.006      0.250
 H4   C6 #11     C1     5   37   37    0     120.983      0.412      0.003      0.001      0.279
 C5   C6 #11     H4    37   37    5    0     119.614     -0.957      0.023     -0.014      0.250
 H4   C6 #11     C5     5   37   37    0     119.614     -0.957      0.003     -0.002      0.279
 S1   C7 #12     C8    18   37   37    0     119.414      5.423      0.008      0.055      0.500
 C8   C7 #12     S1    37   37   18    0     119.414      5.423      0.022      0.090      0.300
 S1   C7 #12     C12   18   37   37    0     119.991      6.000      0.008      0.061      0.500
 C12  C7 #12     S1    37   37   18    0     119.991      6.000      0.021      0.097      0.300
 C8   C7 #12     C12   37   37   37    0     120.550      0.573      0.022     -0.013     -0.411
 C12  C7 #12     C8    37   37   37    0     120.550      0.573      0.021     -0.013     -0.411
 C7   C8 #13     C9    37   37   37    0     119.393     -0.584      0.022      0.013     -0.411
 C9   C8 #13     C7    37   37   37    0     119.393     -0.584      0.023      0.014     -0.411
 C7   C8 #13     H5    37   37    5    0     120.983      0.412      0.022      0.006      0.250
 H5   C8 #13     C7     5   37   37    0     120.983      0.412      0.004      0.001      0.279
 C9   C8 #13     H5    37   37    5    0     119.611     -0.960      0.023     -0.014      0.250
 H5   C8 #13     C9     5   37   37    0     119.611     -0.960      0.004     -0.002      0.279
 C8   C9 #14     C10   37   37   37    0     120.822      0.845      0.023     -0.020     -0.411
 C10  C9 #14     C8    37   37   37    0     120.822      0.845      0.025     -0.022     -0.411
 C8   C9 #14     H6    37   37    5    0     119.059     -1.512      0.023     -0.022      0.250
 H6   C9 #14     C8     5   37   37    0     119.059     -1.512      0.003     -0.004      0.279
 C10  C9 #14     H6    37   37    5    0     120.118     -0.453      0.025     -0.007      0.250
 H6   C9 #14     C10    5   37   37    0     120.118     -0.453      0.003     -0.001      0.279
 N2   C10 #15    C9    40   37   37    0     120.153     -1.480      0.000     -0.001      0.901
 C9   C10 #15    N2    37   37   40    0     120.153     -1.480      0.025     -0.040      0.429
 N2   C10 #15    C11   40   37   37    0     120.155     -1.478      0.000     -0.001      0.901
 C11  C10 #15    N2    37   37   40    0     120.155     -1.478      0.025     -0.040      0.429
 C9   C10 #15    C11   37   37   37    0     118.801     -1.176      0.025      0.030     -0.411
 C11  C10 #15    C9    37   37   37    0     118.801     -1.176      0.025      0.030     -0.411
 C10  C11 #16    C12   37   37   37    0     120.847      0.870      0.025     -0.022     -0.411
 C12  C11 #16    C10   37   37   37    0     120.847      0.870      0.023     -0.021     -0.411
 C10  C11 #16    H7    37   37    5    0     120.123     -0.448      0.025     -0.007      0.250
 H7   C11 #16    C10    5   37   37    0     120.123     -0.448      0.003     -0.001      0.279
 C12  C11 #16    H7    37   37    5    0     119.030     -1.541      0.023     -0.023      0.250
 H7   C11 #16    C12    5   37   37    0     119.030     -1.541      0.003     -0.004      0.279
 C7   C12 #17    C11   37   37   37    0     119.369     -0.608      0.021      0.013     -0.411
 C11  C12 #17    C7    37   37   37    0     119.369     -0.608      0.023      0.015     -0.411
 C7   C12 #17    H8    37   37    5    0     121.093      0.522      0.021      0.007      0.250
 H8   C12 #17    C7     5   37   37    0     121.093      0.522      0.004      0.001      0.279
 C11  C12 #17    H8    37   37    5    0     119.528     -1.043      0.023     -0.015      0.250
 H8   C12 #17    C11    5   37   37    0     119.528     -1.043      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3354


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   H9   H10 #27       37 40 28 28        43.108       0.163      0.004
 C4   N1   H10  H9 #26        37 40 28 28       -43.105       0.163      0.004
 H9   N1   H10  C4 #9         28 40 28 37        42.366       0.157      0.004
 C10  N2   H11  H12 #29       37 40 28 28       -43.104       0.163      0.004
 C10  N2   H12  H11 #28       37 40 28 28        43.110       0.163      0.004
 H11  N2   H12  C10 #15       28 40 28 37       -42.367       0.157      0.004
 S1   C1   C2   C6 #11        18 37 37 37         2.123       0.003      0.035
 S1   C1   C6   C2 #7         18 37 37 37        -2.111       0.003      0.035
 C2   C1   C6   S1 #1         37 37 37 18         2.135       0.003      0.035
 C1   C2   C3   H1 #18        37 37 37  5        -1.012       0.000      0.015
 C1   C2   H1   C3 #8         37 37  5 37         1.029       0.000      0.015
 C3   C2   H1   C1 #6         37 37  5 37        -1.013       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5        -0.335       0.000      0.015
 C2   C3   H2   C4 #9         37 37  5 37         0.329       0.000      0.015
 C4   C3   H2   C2 #7         37 37  5 37        -0.333       0.000      0.015
 N1   C4   C3   C5 #10        40 37 37 37        -9.441       0.090      0.046
 N1   C4   C5   C3 #8         40 37 37 37         9.442       0.090      0.046
 C3   C4   C5   N1 #4         37 37 37 40        -9.315       0.087      0.046
 C4   C5   C6   H3 #20        37 37 37  5        -0.365       0.000      0.015
 C4   C5   H3   C6 #11        37 37  5 37         0.362       0.000      0.015
 C6   C5   H3   C4 #9         37 37  5 37        -0.358       0.000      0.015
 C1   C6   C5   H4 #21        37 37 37  5         1.127       0.000      0.015
 C1   C6   H4   C5 #10        37 37  5 37        -1.145       0.000      0.015
 C5   C6   H4   C1 #6         37 37  5 37         1.129       0.000      0.015
 S1   C7   C8   C12 #17       18 37 37 37        -2.110       0.003      0.035
 S1   C7   C12  C8 #13        18 37 37 37         2.122       0.003      0.035
 C8   C7   C12  S1 #1         37 37 37 18        -2.134       0.003      0.035
 C7   C8   C9   H5 #22        37 37 37  5         1.128       0.000      0.015
 C7   C8   H5   C9 #14        37 37  5 37        -1.147       0.000      0.015
 C9   C8   H5   C7 #12        37 37  5 37         1.131       0.000      0.015
 C8   C9   C10  H6 #23        37 37 37  5         0.362       0.000      0.015
 C8   C9   H6   C10 #15       37 37  5 37        -0.355       0.000      0.015
 C10  C9   H6   C8 #13        37 37  5 37         0.359       0.000      0.015
 N2   C10  C9   C11 #16       40 37 37 37         9.440       0.090      0.046
 N2   C10  C11  C9 #14        40 37 37 37        -9.440       0.090      0.046
 C9   C10  C11  N2 #5         37 37 37 40         9.314       0.087      0.046
 C10  C11  C12  H7 #24        37 37 37  5         0.333       0.000      0.015
 C10  C11  H7   C12 #17       37 37  5 37        -0.331       0.000      0.015
 C12  C11  H7   C10 #15       37 37  5 37         0.327       0.000      0.015
 C7   C12  C11  H8 #25        37 37 37  5        -1.016       0.000      0.015
 C7   C12  H8   C11 #16       37 37  5 37         1.033       0.000      0.015
 C11  C12  H8   C7 #12        37 37  5 37        -1.017       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.5268


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #6      C2 #7      C3       18  37  37  37     0    -179.457     0.001   0.000   7.000   0.000
 S1   C1 #6      C2 #7      H1       18  37  37   5     0      -0.639     0.001   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       18  37  37  37     0     179.473     0.001   0.000   7.000   0.000
 S1   C1 #6      C6 #11     H4       18  37  37   5     0       0.787     0.001   0.000   7.000   0.000
 S1   C7 #12     C8 #13     C9       18  37  37  37     0     179.470     0.001   0.000   7.000   0.000
 S1   C7 #12     C8 #13     H5       18  37  37   5     0       0.786     0.001   0.000   7.000   0.000
 S1   C7 #12     C12 #17    C11      18  37  37  37     0    -179.455     0.001   0.000   7.000   0.000
 S1   C7 #12     C12 #17    H8       18  37  37   5     0      -0.641     0.001   0.000   7.000   0.000
 O1   S1 #1      C1 #6      C2       32  18  37  37     0     144.796    -0.724  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #6      C6       32  18  37  37     0     -32.767    -0.703  -0.173  -0.965  -0.610
 O1   S1 #1      C7 #12     C8       32  18  37  37     0    -163.567    -0.187  -0.173  -0.965  -0.610
 O1   S1 #1      C7 #12     C12      32  18  37  37     0      13.997    -0.759  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #6      C2       32  18  37  37     0      13.997    -0.759  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #6      C6       32  18  37  37     0    -163.566    -0.187  -0.173  -0.965  -0.610
 O2   S1 #1      C7 #12     C8       32  18  37  37     0     -32.767    -0.703  -0.173  -0.965  -0.610
 O2   S1 #1      C7 #12     C12      32  18  37  37     0     144.797    -0.724  -0.173  -0.965  -0.610
 N1   C4 #9      C3 #8      C2       40  37  37  37     0     174.210     0.071   0.000   7.000   0.000
 N1   C4 #9      C3 #8      H2       40  37  37   5     0      -5.402     0.062   0.000   7.000   0.000
 N1   C4 #9      C5 #10     C6       40  37  37  37     0    -174.208     0.071   0.000   7.000   0.000
 N1   C4 #9      C5 #10     H3       40  37  37   5     0       5.371     0.061   0.000   7.000   0.000
 N2   C10 #15    C9 #14     C8       40  37  37  37     0    -174.211     0.071   0.000   7.000   0.000
 N2   C10 #15    C9 #14     H6       40  37  37   5     0       5.371     0.061   0.000   7.000   0.000
 N2   C10 #15    C11 #16    C12      40  37  37  37     0     174.213     0.071   0.000   7.000   0.000
 N2   C10 #15    C11 #16    H7       40  37  37   5     0      -5.402     0.062   0.000   7.000   0.000
 C1   S1 #1      C7 #12     C8       37  18  37  37     0      82.063    -1.267   0.000  -1.200  -0.300
 C1   S1 #1      C7 #12     C12      37  18  37  37     0    -100.373    -1.389   0.000  -1.200  -0.300
 C1   C2 #7      C3 #8      C4       37  37  37  37     0      -1.589     0.005   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H2       37  37  37   5     0     178.028     0.008   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0       1.587     0.005   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H3       37  37  37   5     0    -177.996     0.009   0.000   7.000   0.000
 C2   C1 #6      S1 #1      C7       37  37  18  37     0    -100.376    -1.389   0.000  -1.200  -0.300
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       1.924     0.008   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H4       37  37  37   5     0    -176.762     0.022   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       4.998     0.053   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -1.923     0.008   0.000   7.000   0.000
 C3   C4 #9      N1 #4      H9       37  37  40  28     0     161.154     1.046   0.715   2.628   3.355
 C3   C4 #9      N1 #4      H10      37  37  40  28     0      29.709     3.017   0.715   2.628   3.355
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -4.997     0.053   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H3       37  37  37   5     0     174.582     0.062   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H1       37  37  37   5     0     179.574     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H4       37  37  37   5     0    -179.708     0.000   0.000   7.000   0.000
 C5   C4 #9      N1 #4      H9       37  37  40  28     0     -29.782     3.013   0.715   2.628   3.355
 C5   C4 #9      N1 #4      H10      37  37  40  28     0    -161.227     1.038   0.715   2.628   3.355
 C5   C4 #9      C3 #8      H2       37  37  37   5     0    -174.614     0.062   0.000   7.000   0.000
 C6   C1 #6      S1 #1      C7       37  37  18  37     0      82.061    -1.267   0.000  -1.200  -0.300
 C6   C1 #6      C2 #7      H1       37  37  37   5     0     176.896     0.021   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      37  37  37  37     0       1.590     0.005   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H6       37  37  37   5     0    -177.996     0.009   0.000   7.000   0.000
 C7   C12 #17    C11 #16    C10      37  37  37  37     0      -1.592     0.005   0.000   7.000   0.000
 C7   C12 #17    C11 #16    H7       37  37  37   5     0     178.027     0.008   0.000   7.000   0.000
 C8   C7 #12     C12 #17    C11      37  37  37  37     0      -1.919     0.008   0.000   7.000   0.000
 C8   C7 #12     C12 #17    H8       37  37  37   5     0     176.895     0.021   0.000   7.000   0.000
 C8   C9 #14     C10 #15    C11      37  37  37  37     0      -4.998     0.053   0.000   7.000   0.000
 C9   C8 #13     C7 #12     C12      37  37  37  37     0       1.920     0.008   0.000   7.000   0.000
 C9   C10 #15    N2 #5      H11      37  37  40  28     0    -161.228     1.038   0.715   2.628   3.355
 C9   C10 #15    N2 #5      H12      37  37  40  28     0     -29.782     3.013   0.715   2.628   3.355
 C9   C10 #15    C11 #16    C12      37  37  37  37     0       5.000     0.053   0.000   7.000   0.000
 C9   C10 #15    C11 #16    H7       37  37  37   5     0    -174.614     0.062   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H5       37  37  37   5     0    -179.708     0.000   0.000   7.000   0.000
 C10  C11 #16    C12 #17    H8       37  37  37   5     0     179.575     0.000   0.000   7.000   0.000
 C11  C10 #15    N2 #5      H11      37  37  40  28     0      29.706     3.017   0.715   2.628   3.355
 C11  C10 #15    N2 #5      H12      37  37  40  28     0     161.152     1.046   0.715   2.628   3.355
 C11  C10 #15    C9 #14     H6       37  37  37   5     0     174.584     0.062   0.000   7.000   0.000
 C12  C7 #12     C8 #13     H5       37  37  37   5     0    -176.764     0.022   0.000   7.000   0.000
 H1   C2 #7      C3 #8      H2        5  37  37   5     0      -0.810     0.001   0.000   7.000   0.000
 H3   C5 #10     C6 #11     H4        5  37  37   5     0       0.709     0.001   0.000   7.000   0.000
 H5   C8 #13     C9 #14     H6        5  37  37   5     0       0.706     0.001   0.000   7.000   0.000
 H7   C11 #16    C12 #17    H8        5  37  37   5     0      -0.806     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.3511


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    54.916    31.265    62.792   -31.526    17.478     6.173

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      N1 #4       4.193   -0.065    0.044   -0.109    0.634  4.055  0.068 
 C2 #7      O1 #2       3.815   -0.061    0.102   -0.163    6.283  3.955  0.064 
 C2 #7      O2 #3       2.941    1.120    1.995   -0.875    8.118  3.955  0.064 
 C2 #7      N1 #4       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 C3 #8      S1 #1       4.053   -0.133    0.155   -0.288  -12.001  4.100  0.133 
 C3 #8      O2 #3       4.331   -0.051    0.020   -0.071    7.390  3.955  0.064 
 C4 #9      S1 #1       4.577   -0.098    0.032   -0.129    9.458  4.100  0.133 
 C4 #9      C1 #6       2.799    3.897    5.729   -1.833   -0.079  4.193  0.068 
 C5 #10     S1 #1       4.048   -0.133    0.157   -0.290  -12.016  4.100  0.133 
 C5 #10     O1 #2       4.352   -0.050    0.019   -0.069    7.355  3.955  0.064 
 C5 #10     C2 #7       2.791    4.007    5.873   -1.866    1.972  4.193  0.068 
 C6 #11     O1 #2       2.987    0.913    1.705   -0.792    7.995  3.955  0.064 
 C6 #11     O2 #3       3.882   -0.064    0.082   -0.145    6.176  3.955  0.064 
 C6 #11     N1 #4       3.705   -0.034    0.210   -0.245    8.955  4.055  0.068 
 C6 #11     C3 #8       2.791    4.015    5.884   -1.869    1.973  4.193  0.068 
 C7 #12     N2 #5       4.193   -0.065    0.044   -0.109    0.634  4.055  0.068 
 C7 #12     C2 #7       3.729    0.000    0.291   -0.291    0.089  4.193  0.068 
 C7 #12     C5 #10      4.772   -0.045    0.013   -0.058    0.093  4.193  0.068 
 C7 #12     C6 #11      3.540    0.128    0.536   -0.407    0.094  4.193  0.068 
 C8 #13     O1 #2       3.882   -0.064    0.082   -0.145    6.176  3.955  0.064 
 C8 #13     O2 #3       2.987    0.913    1.705   -0.792    7.995  3.955  0.064 
 C8 #13     N2 #5       3.705   -0.034    0.210   -0.245    8.955  4.055  0.068 
 C8 #13     C1 #6       3.540    0.128    0.536   -0.407    0.094  4.193  0.068 
 C8 #13     C2 #7       3.983   -0.060    0.130   -0.190    1.852  4.193  0.068 
 C8 #13     C6 #11      4.440   -0.061    0.032   -0.093    1.664  4.193  0.068 
 C9 #14     S1 #1       4.048   -0.133    0.157   -0.290  -12.016  4.100  0.133 
 C9 #14     O2 #3       4.352   -0.050    0.019   -0.069    7.355  3.955  0.064 
 C9 #14     C1 #6       4.772   -0.045    0.013   -0.058    0.093  4.193  0.068 
 C10 #15    S1 #1       4.577   -0.098    0.032   -0.129    9.458  4.100  0.133 
 C10 #15    C7 #12      2.799    3.897    5.730   -1.833   -0.079  4.193  0.068 
 C11 #16    S1 #1       4.053   -0.133    0.155   -0.288  -12.001  4.100  0.133 
 C11 #16    O1 #2       4.331   -0.051    0.020   -0.071    7.390  3.955  0.064 
 C11 #16    C8 #13      2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C12 #17    O1 #2       2.941    1.119    1.995   -0.875    8.118  3.955  0.064 
 C12 #17    O2 #3       3.815   -0.061    0.102   -0.163    6.283  3.955  0.064 
 C12 #17    N2 #5       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 C12 #17    C1 #6       3.729    0.000    0.291   -0.291    0.089  4.193  0.068 
 C12 #17    C2 #7       4.838   -0.043    0.010   -0.053    1.528  4.193  0.068 
 C12 #17    C6 #11      3.983   -0.060    0.130   -0.190    1.852  4.193  0.068 
 C12 #17    C9 #14      2.791    4.006    5.872   -1.866    1.972  4.193  0.068 
 H1 #18     S1 #1       2.910    0.330    0.796   -0.466   16.633  3.643  0.054 
 H1 #18     O2 #3       2.550    0.472    0.890   -0.418  -12.452  3.368  0.034 
 H1 #18     C4 #9       3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H1 #18     C5 #10      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H1 #18     C6 #11      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H1 #18     C7 #12      3.860   -0.024    0.020   -0.044   -0.115  3.793  0.025 
 H1 #18     C8 #13      3.851   -0.024    0.020   -0.044   -1.915  3.793  0.025 
 H2 #19     N1 #4       2.662    0.486    0.878   -0.392  -12.396  3.563  0.030 
 H2 #19     C1 #6       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H2 #19     C5 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #19     C6 #11      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2 #19     H1 #18      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H3 #20     N1 #4       2.662    0.486    0.878   -0.392  -12.396  3.563  0.030 
 H3 #20     C1 #6       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H3 #20     C2 #7       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H3 #20     C3 #8       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #21     S1 #1       2.896    0.360    0.841   -0.481   16.716  3.643  0.054 
 H4 #21     O1 #2       2.660    0.254    0.572   -0.319  -11.948  3.368  0.034 
 H4 #21     C2 #7       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H4 #21     C3 #8       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H4 #21     C4 #9       3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H4 #21     C7 #12      3.528   -0.018    0.061   -0.079   -0.125  3.793  0.025 
 H4 #21     C12 #17     3.601   -0.022    0.047   -0.069   -2.046  3.793  0.025 
 H4 #21     H3 #20      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H5 #22     S1 #1       2.896    0.360    0.841   -0.481   16.716  3.643  0.054 
 H5 #22     O2 #3       2.660    0.254    0.572   -0.319  -11.948  3.368  0.034 
 H5 #22     C1 #6       3.528   -0.018    0.061   -0.079   -0.125  3.793  0.025 
 H5 #22     C2 #7       3.601   -0.022    0.047   -0.069   -2.046  3.793  0.025 
 H5 #22     C10 #15     3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H5 #22     C11 #16     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H5 #22     C12 #17     3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H6 #23     N2 #5       2.662    0.486    0.879   -0.392  -12.397  3.563  0.030 
 H6 #23     C7 #12      3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H6 #23     C11 #16     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #23     C12 #17     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H6 #23     H5 #22      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H7 #24     N2 #5       2.662    0.486    0.878   -0.392  -12.396  3.563  0.030 
 H7 #24     C7 #12      3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H7 #24     C8 #13      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #24     C9 #14      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #25     S1 #1       2.910    0.330    0.796   -0.466   16.632  3.643  0.054 
 H8 #25     O1 #2       2.550    0.472    0.890   -0.418  -12.452  3.368  0.034 
 H8 #25     C1 #6       3.860   -0.024    0.020   -0.044   -0.115  3.793  0.025 
 H8 #25     C6 #11      3.851   -0.024    0.020   -0.044   -1.915  3.793  0.025 
 H8 #25     C8 #13      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H8 #25     C9 #14      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H8 #25     C10 #15     3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H8 #25     H7 #24      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H9 #26     C3 #8       3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H9 #26     C5 #10      2.592    0.397    0.762   -0.366   -5.656  3.403  0.031 
 H9 #26     H3 #20      2.426    0.014    0.119   -0.105    8.046  2.792  0.021 
 H10 #27    C3 #8       2.591    0.398    0.763   -0.366   -5.657  3.403  0.031 
 H10 #27    C5 #10      3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H10 #27    H2 #19      2.426    0.014    0.120   -0.106    8.048  2.792  0.021 
 H11 #28    C9 #14      3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H11 #28    C11 #16     2.591    0.398    0.763   -0.366   -5.657  3.403  0.031 
 H11 #28    H7 #24      2.426    0.014    0.120   -0.106    8.048  2.792  0.021 
 H12 #29    C9 #14      2.592    0.397    0.762   -0.366   -5.656  3.403  0.031 
 H12 #29    C11 #16     3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H12 #29    H6 #23      2.426    0.014    0.119   -0.105    8.046  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARDEF

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           4
       PI PAIR ON O OR S           6
 SUBRING  2 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          13
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    S2 #2        15    C3 #3         3    N4 #4        40
 C5 #5         1    S6 #6        15    C7 #7         1    C8 #8         1
 N9 #9         9    C10 #10       1    C11 #11      64    C12 #12      63
 N13 #13      39    C14 #14      63    N15 #15      66    C16 #16       1
 H11 #17       5    H12 #18       5    H5 #19        5    H71 #20       5
 H72 #21       5    H8 #22        5    H101 #23      5    H102 #24      5
 H103 #25      5    H13 #26      23    H14 #27       5    H161 #28      5
 H162 #29      5    H163 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     S2 #2       S      C3 #3       C=N    N4 #4       NC=N
 C5 #5       CR     S6 #6       S      C7 #7       CR     C8 #8       CR  
 N9 #9       N=C    C10 #10     CR     C11 #11     C5B    C12 #12     C5A 
 N13 #13     NPYL   C14 #14     C5A    N15 #15     N5B    C16 #16     CR  
 H11 #17     HC     H12 #18     HC     H5 #19      HC     H71 #20     HC  
 H72 #21     HC     H8 #22      HC     H101 #23    HC     H102 #24    HC  
 H103 #25    HC     H13 #26     HPYL   H14 #27     HC     H161 #28    HC  
 H162 #29    HC     H163 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.230    S2 #2     -0.371    C3 #3      0.641    N4 #4     -0.788
 C5 #5      0.780    S6 #6     -0.460    C7 #7      0.230    C8 #8      0.369
 N9 #9     -0.696    C10 #10    0.246    C11 #11    0.046    C12 #12   -0.332
 N13 #13    0.033    C14 #14    0.037    N15 #15   -0.565    C16 #16    0.180
 H11 #17    0.000    H12 #18    0.000    H5 #19     0.000    H71 #20    0.000
 H72 #21    0.000    H8 #22     0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H13 #26    0.270    H14 #27    0.150    H161 #28   0.000
 H162 #29   0.000    H163 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    S2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    S6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N13 #13    0.000    C14 #14    0.000    N15 #15    0.000    C16 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H5 #19     0.000    H71 #20    0.000
 H72 #21    0.000    H8 #22     0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H13 #26    0.000    H14 #27    0.000    H161 #28   0.000
 H162 #29   0.000    H163 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -16.98389
 
 Bond Stretching          1.80370
 Angle Bending            9.80520
 Out-of-Plane Bending    -0.35044
 Stretch-Bend            -1.17577
 Bond Torsion
     Rotatable Bonds     -0.21989
     Ring Bonds           8.73257
     Total Torsion        8.51268
 Nonbonded
     vdW Repulsion       36.96613
     vdW Attraction     -26.33239
     Net vdW             10.63374
 Electrostatic          -46.21300
 
     RMS gradient =  2.02E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      S2 #2          1   15     0      1.818    1.805    0.013     0.033     2.893
 C1 #1      C8 #8          1    1     0      1.524    1.508    0.016     0.075     4.258
 C1 #1      H11 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #1      H12 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 S2 #2      C3 #3         15    3     0      1.767    1.748    0.019     0.084     3.536
 C3 #3      N4 #4          3   40     0      1.369    1.370   -0.001     0.000     6.110
 C3 #3      N9 #9          3    9     0      1.284    1.290   -0.006     0.026    10.077
 N4 #4      C5 #5         40    1     0      1.460    1.446    0.014     0.065     4.922
 N4 #4      C8 #8         40    1     0      1.460    1.446    0.014     0.068     4.922
 C5 #5      S6 #6          1   15     0      1.854    1.805    0.049     0.447     2.893
 C5 #5      C11 #11        1   64     0      1.514    1.469    0.045     0.609     4.518
 C5 #5      H5 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 S6 #6      C7 #7         15    1     0      1.814    1.805    0.009     0.018     2.893
 C7 #7      C8 #8          1    1     0      1.528    1.508    0.020     0.116     4.258
 C7 #7      H71 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      H72 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #8      H8 #22         1    5     0      1.098    1.093    0.005     0.007     4.766
 N9 #9      C10 #10        9    1     0      1.454    1.458   -0.004     0.006     4.763
 C10 #10    H101 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H102 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H103 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    C12 #12       64   63     0      1.387    1.377    0.010     0.050     7.118
 C11 #11    N15 #15       64   66     0      1.390    1.369    0.021     0.130     4.456
 C12 #12    N13 #13       63   39     0      1.372    1.364    0.008     0.028     6.301
 C12 #12    C16 #16       63    1     0      1.480    1.471    0.009     0.027     4.481
 N13 #13    C14 #14       39   63     0      1.364    1.364    0.000     0.000     6.301
 N13 #13    H13 #26       39   23     0      1.011    1.012   -0.001     0.001     7.112
 C14 #14    N15 #15       63   66     0      1.311    1.313   -0.002     0.002     8.326
 C14 #14    H14 #27       63    5     0      1.082    1.080    0.002     0.001     5.531
 C16 #16    H161 #28       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #16    H162 #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #16    H163 #30       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8037


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   C1 #1      C8    15    1    1    0     105.669    107.397     -1.728      0.049      0.743
 S2   C1 #1      H11   15    1    5    0     107.463    109.609     -2.146      0.059      0.576
 S2   C1 #1      H12   15    1    5    0     111.632    109.609      2.023      0.051      0.576
 C8   C1 #1      H11    1    1    5    0     110.245    110.549     -0.304      0.001      0.636
 C8   C1 #1      H12    1    1    5    0     113.075    110.549      2.526      0.087      0.636
 H11  C1 #1      H12    5    1    5    0     108.603    108.836     -0.233      0.001      0.516
 C1   S2 #2      C3     1   15    3    0      93.063     97.326     -4.263      0.543      1.325
 S2   C3 #3      N4    15    3   40    0     110.314    117.388     -7.074      1.227      1.066
 S2   C3 #3      N9    15    3    9    0     125.074    119.679      5.395      0.636      1.036
 N4   C3 #3      N9    40    3    9    0     124.601    128.078     -3.477      0.229      0.844
 C3   N4 #4      C5     3   40    1    0     120.750    118.319      2.431      0.128      1.007
 C3   N4 #4      C8     3   40    1    0     116.382    118.319     -1.937      0.084      1.007
 C5   N4 #4      C8     1   40    1    0     111.559    113.703     -2.144      0.109      1.064
 N4   C5 #5      S6    40    1   15    0     104.894    111.005     -6.111      0.981      1.149
 N4   C5 #5      C11   40    1   64    0     115.579    116.376     -0.797      0.014      1.000
 N4   C5 #5      H5    40    1    5    0     111.716    109.870      1.846      0.053      0.719
 S6   C5 #5      C11   15    1   64    0     109.320    110.703     -1.383      0.045      1.059
 S6   C5 #5      H5    15    1    5    0     106.051    109.609     -3.558      0.164      0.576
 C11  C5 #5      H5    64    1    5    0     108.787    110.457     -1.670      0.038      0.622
 C5   S6 #6      C7     1   15    1    0      94.028     97.335     -3.307      0.406      1.654
 S6   C7 #7      C8    15    1    1    0     104.483    107.397     -2.914      0.141      0.743
 S6   C7 #7      H71   15    1    5    0     108.269    109.609     -1.340      0.023      0.576
 S6   C7 #7      H72   15    1    5    0     111.199    109.609      1.590      0.032      0.576
 C8   C7 #7      H71    1    1    5    0     112.384    110.549      1.835      0.046      0.636
 C8   C7 #7      H72    1    1    5    0     111.904    110.549      1.355      0.025      0.636
 H71  C7 #7      H72    5    1    5    0     108.529    108.836     -0.307      0.001      0.516
 C1   C8 #8      N4     1    1   40    0     107.310    108.678     -1.368      0.047      1.130
 C1   C8 #8      C7     1    1    1    0     114.193    109.608      4.585      0.380      0.851
 C1   C8 #8      H8     1    1    5    0     108.796    110.549     -1.753      0.043      0.636
 N4   C8 #8      C7    40    1    1    0     106.589    108.678     -2.089      0.110      1.130
 N4   C8 #8      H8    40    1    5    0     110.662    109.870      0.792      0.010      0.719
 C7   C8 #8      H8     1    1    5    0     109.260    110.549     -1.289      0.023      0.636
 C3   N9 #9      C10    3    9    1    0     119.988    106.409     13.579      3.213      0.878
 N9   C10 #10    H101   9    1    5    0     108.733    109.894     -1.161      0.022      0.733
 N9   C10 #10    H102   9    1    5    0     111.782    109.894      1.888      0.057      0.733
 N9   C10 #10    H103   9    1    5    0     111.859    109.894      1.965      0.061      0.733
 H101 C10 #10    H102   5    1    5    0     107.007    108.836     -1.829      0.038      0.516
 H101 C10 #10    H103   5    1    5    0     106.979    108.836     -1.857      0.040      0.516
 H102 C10 #10    H103   5    1    5    0     110.233    108.836      1.397      0.022      0.516
 C5   C11 #11    C12    1   64   63    0     128.703    128.041      0.662      0.007      0.776
 C5   C11 #11    N15    1   64   66    0     121.641    120.685      0.956      0.019      0.952
 C12  C11 #11    N15   63   64   66    0     109.646    111.621     -1.975      0.090      1.038
 C11  C12 #12    N13   64   63   39    0     105.139    107.255     -2.116      0.081      0.813
 C11  C12 #12    C16   64   63    1    0     131.727    131.378      0.349      0.002      0.737
 N13  C12 #12    C16   39   63    1    0     123.133    121.832      1.301      0.034      0.935
 C12  N13 #13    C14   63   39   63    0     107.905    109.599     -1.694      0.073      1.152
 C12  N13 #13    H13   63   39   23    0     126.441    127.770     -1.329      0.022      0.551
 C14  N13 #13    H13   63   39   23    0     125.652    127.770     -2.118      0.055      0.551
 N13  C14 #14    N15   39   63   66    0     111.562    110.865      0.697      0.011      1.012
 N13  C14 #14    H14   39   63    5    0     122.499    121.127      1.372      0.025      0.617
 N15  C14 #14    H14   66   63    5    0     125.939    125.134      0.805      0.009      0.643
 C11  N15 #15    C14   64   66   63    0     105.745    103.779      1.966      0.101      1.206
 C12  C16 #16    H161  63    1    5    0     110.375    110.467     -0.092      0.000      0.621
 C12  C16 #16    H162  63    1    5    0     111.635    110.467      1.168      0.018      0.621
 C12  C16 #16    H163  63    1    5    0     110.366    110.467     -0.101      0.000      0.621
 H161 C16 #16    H162   5    1    5    0     108.007    108.836     -0.829      0.008      0.516
 H161 C16 #16    H163   5    1    5    0     108.336    108.836     -0.500      0.003      0.516
 H162 C16 #16    H163   5    1    5    0     108.012    108.836     -0.824      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.8052


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   C1 #1      C8    15    1    1    0     105.669     -1.728      0.013     -0.012      0.217
 C8   C1 #1      S2     1    1   15    0     105.669     -1.728      0.016     -0.010      0.139
 S2   C1 #1      H11   15    1    5    0     107.463     -2.146      0.013     -0.018      0.255
 H11  C1 #1      S2     5    1   15    0     107.463     -2.146      0.002      0.000      0.018
 S2   C1 #1      H12   15    1    5    0     111.632      2.023      0.013      0.016      0.255
 H12  C1 #1      S2     5    1   15    0     111.632      2.023      0.001      0.000      0.018
 C8   C1 #1      H11    1    1    5    0     110.245     -0.304      0.016     -0.003      0.227
 H11  C1 #1      C8     5    1    1    0     110.245     -0.304      0.002      0.000      0.070
 C8   C1 #1      H12    1    1    5    0     113.075      2.526      0.016      0.023      0.227
 H12  C1 #1      C8     5    1    1    0     113.075      2.526      0.001      0.000      0.070
 H11  C1 #1      H12    5    1    5    0     108.603     -0.233      0.002      0.000      0.115
 H12  C1 #1      H11    5    1    5    0     108.603     -0.233      0.001      0.000      0.115
 C1   S2 #2      C3     1   15    3    0      93.063     -4.263      0.013     -0.041      0.300
 C3   S2 #2      C1     3   15    1    0      93.063     -4.263      0.019     -0.059      0.300
 S2   C3 #3      N4    15    3   40    0     110.314     -7.074      0.019     -0.165      0.500
 N4   C3 #3      S2    40    3   15    0     110.314     -7.074     -0.001      0.004      0.300
 S2   C3 #3      N9    15    3    9    0     125.074      5.395      0.019      0.125      0.500
 N9   C3 #3      S2     9    3   15    0     125.074      5.395     -0.006     -0.024      0.300
 N4   C3 #3      N9    40    3    9    0     124.601     -3.477     -0.001      0.002      0.260
 N9   C3 #3      N4     9    3   40    0     124.601     -3.477     -0.006      0.035      0.680
 C3   N4 #4      C5     3   40    1    0     120.750      2.431     -0.001     -0.002      0.300
 C5   N4 #4      C3     1   40    3    0     120.750      2.431      0.014      0.025      0.300
 C3   N4 #4      C8     3   40    1    0     116.382     -1.937     -0.001      0.001      0.300
 C8   N4 #4      C3     1   40    3    0     116.382     -1.937      0.014     -0.021      0.300
 C5   N4 #4      C8     1   40    1    0     111.559     -2.144      0.014     -0.022      0.300
 C8   N4 #4      C5     1   40    1    0     111.559     -2.144      0.014     -0.023      0.300
 N4   C5 #5      S6    40    1   15    0     104.894     -6.111      0.014     -0.063      0.300
 S6   C5 #5      N4    15    1   40    0     104.894     -6.111      0.049     -0.373      0.500
 N4   C5 #5      C11   40    1   64    0     115.579     -0.797      0.014     -0.008      0.300
 C11  C5 #5      N4    64    1   40    0     115.579     -0.797      0.045     -0.027      0.300
 N4   C5 #5      H5    40    1    5    0     111.716      1.846      0.014      0.021      0.335
 H5   C5 #5      N4     5    1   40    0     111.716      1.846      0.002      0.000      0.023
 S6   C5 #5      C11   15    1   64    0     109.320     -1.383      0.049     -0.084      0.500
 C11  C5 #5      S6    64    1   15    0     109.320     -1.383      0.045     -0.047      0.300
 S6   C5 #5      H5    15    1    5    0     106.051     -3.558      0.049     -0.111      0.255
 H5   C5 #5      S6     5    1   15    0     106.051     -3.558      0.002      0.000      0.018
 C11  C5 #5      H5    64    1    5    0     108.787     -1.670      0.045     -0.057      0.300
 H5   C5 #5      C11    5    1   64    0     108.787     -1.670      0.002     -0.001      0.100
 C5   S6 #6      C7     1   15    1    0      94.028     -3.307      0.049     -0.050      0.125
 C7   S6 #6      C5     1   15    1    0      94.028     -3.307      0.009     -0.010      0.125
 S6   C7 #7      C8    15    1    1    0     104.483     -2.914      0.009     -0.015      0.217
 C8   C7 #7      S6     1    1   15    0     104.483     -2.914      0.020     -0.020      0.139
 S6   C7 #7      H71   15    1    5    0     108.269     -1.340      0.009     -0.008      0.255
 H71  C7 #7      S6     5    1   15    0     108.269     -1.340      0.002      0.000      0.018
 S6   C7 #7      H72   15    1    5    0     111.199      1.590      0.009      0.009      0.255
 H72  C7 #7      S6     5    1   15    0     111.199      1.590      0.001      0.000      0.018
 C8   C7 #7      H71    1    1    5    0     112.384      1.835      0.020      0.021      0.227
 H71  C7 #7      C8     5    1    1    0     112.384      1.835      0.002      0.001      0.070
 C8   C7 #7      H72    1    1    5    0     111.904      1.355      0.020      0.015      0.227
 H72  C7 #7      C8     5    1    1    0     111.904      1.355      0.001      0.000      0.070
 H71  C7 #7      H72    5    1    5    0     108.529     -0.307      0.002      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     108.529     -0.307      0.001      0.000      0.115
 C1   C8 #8      N4     1    1   40    0     107.310     -1.368      0.016     -0.016      0.300
 N4   C8 #8      C1    40    1    1    0     107.310     -1.368      0.014     -0.015      0.300
 C1   C8 #8      C7     1    1    1    0     114.193      4.585      0.016      0.038      0.206
 C7   C8 #8      C1     1    1    1    0     114.193      4.585      0.020      0.047      0.206
 C1   C8 #8      H8     1    1    5    0     108.796     -1.753      0.016     -0.016      0.227
 H8   C8 #8      C1     5    1    1    0     108.796     -1.753      0.005     -0.001      0.070
 N4   C8 #8      C7    40    1    1    0     106.589     -2.089      0.014     -0.022      0.300
 C7   C8 #8      N4     1    1   40    0     106.589     -2.089      0.020     -0.031      0.300
 N4   C8 #8      H8    40    1    5    0     110.662      0.792      0.014      0.009      0.335
 H8   C8 #8      N4     5    1   40    0     110.662      0.792      0.005      0.000      0.023
 C7   C8 #8      H8     1    1    5    0     109.260     -1.289      0.020     -0.015      0.227
 H8   C8 #8      C7     5    1    1    0     109.260     -1.289      0.005     -0.001      0.070
 C3   N9 #9      C10    3    9    1    0     119.988     13.579     -0.006     -0.117      0.580
 C10  N9 #9      C3     1    9    3    0     119.988     13.579     -0.004     -0.044      0.326
 N9   C10 #10    H101   9    1    5    0     108.733     -1.161     -0.004      0.005      0.418
 H101 C10 #10    N9     5    1    9    0     108.733     -1.161      0.002      0.000      0.040
 N9   C10 #10    H102   9    1    5    0     111.782      1.888     -0.004     -0.008      0.418
 H102 C10 #10    N9     5    1    9    0     111.782      1.888      0.002      0.000      0.040
 N9   C10 #10    H103   9    1    5    0     111.859      1.965     -0.004     -0.008      0.418
 H103 C10 #10    N9     5    1    9    0     111.859      1.965      0.002      0.000      0.040
 H101 C10 #10    H102   5    1    5    0     107.007     -1.829      0.002     -0.001      0.115
 H102 C10 #10    H101   5    1    5    0     107.007     -1.829      0.002     -0.001      0.115
 H101 C10 #10    H103   5    1    5    0     106.979     -1.857      0.002     -0.001      0.115
 H103 C10 #10    H101   5    1    5    0     106.979     -1.857      0.002     -0.001      0.115
 H102 C10 #10    H103   5    1    5    0     110.233      1.397      0.002      0.001      0.115
 H103 C10 #10    H102   5    1    5    0     110.233      1.397      0.002      0.001      0.115
 C5   C11 #11    C12    1   64   63    0     128.703      0.662      0.045      0.023      0.300
 C12  C11 #11    C5    63   64    1    0     128.703      0.662      0.010      0.005      0.300
 C5   C11 #11    N15    1   64   66    0     121.641      0.956      0.045      0.033      0.300
 N15  C11 #11    C5    66   64    1    0     121.641      0.956      0.021      0.015      0.300
 C12  C11 #11    N15   63   64   66    0     109.646     -1.975      0.010     -0.008      0.171
 N15  C11 #11    C12   66   64   63    0     109.646     -1.975      0.021     -0.008      0.078
 C11  C12 #12    N13   64   63   39    0     105.139     -2.116      0.010     -0.022      0.409
 N13  C12 #12    C11   39   63   64    0     105.139     -2.116      0.008     -0.018      0.422
 C11  C12 #12    C16   64   63    1    0     131.727      0.349      0.010      0.003      0.300
 C16  C12 #12    C11    1   63   64    0     131.727      0.349      0.009      0.002      0.300
 N13  C12 #12    C16   39   63    1    0     123.133      1.301      0.008      0.008      0.300
 C16  C12 #12    N13    1   63   39    0     123.133      1.301      0.009      0.009      0.300
 C12  N13 #13    C14   63   39   63    0     107.905     -1.694      0.008     -0.016      0.469
 C14  N13 #13    C12   63   39   63    0     107.905     -1.694      0.000      0.000      0.469
 C12  N13 #13    H13   63   39   23    0     126.441     -1.329      0.008     -0.011      0.422
 H13  N13 #13    C12   23   39   63    0     126.441     -1.329     -0.001     -0.001     -0.131
 C14  N13 #13    H13   63   39   23    0     125.652     -2.118      0.000      0.000      0.422
 H13  N13 #13    C14   23   39   63    0     125.652     -2.118     -0.001     -0.001     -0.131
 N13  C14 #14    N15   39   63   66    0     111.562      0.697      0.000      0.000      0.436
 N15  C14 #14    N13   66   63   39    0     111.562      0.697     -0.002     -0.002      0.525
 N13  C14 #14    H14   39   63    5    0     122.499      1.372      0.000      0.000      0.654
 H14  C14 #14    N13    5   63   39    0     122.499      1.372      0.002      0.000      0.009
 N15  C14 #14    H14   66   63    5    0     125.939      0.805     -0.002     -0.002      0.464
 H14  C14 #14    N15    5   63   66    0     125.939      0.805      0.002      0.000      0.110
 C11  N15 #15    C14   64   66   63    0     105.745      1.966      0.021     -0.018     -0.173
 C14  N15 #15    C11   63   66   64    0     105.745      1.966     -0.002     -0.002      0.213
 C12  C16 #16    H161  63    1    5    0     110.375     -0.092      0.009     -0.001      0.300
 H161 C16 #16    C12    5    1   63    0     110.375     -0.092      0.002      0.000      0.100
 C12  C16 #16    H162  63    1    5    0     111.635      1.168      0.009      0.008      0.300
 H162 C16 #16    C12    5    1   63    0     111.635      1.168      0.002      0.000      0.100
 C12  C16 #16    H163  63    1    5    0     110.366     -0.101      0.009     -0.001      0.300
 H163 C16 #16    C12    5    1   63    0     110.366     -0.101      0.002      0.000      0.100
 H161 C16 #16    H162   5    1    5    0     108.007     -0.829      0.002      0.000      0.115
 H162 C16 #16    H161   5    1    5    0     108.007     -0.829      0.002      0.000      0.115
 H161 C16 #16    H163   5    1    5    0     108.336     -0.500      0.002      0.000      0.115
 H163 C16 #16    H161   5    1    5    0     108.336     -0.500      0.002      0.000      0.115
 H162 C16 #16    H163   5    1    5    0     108.012     -0.824      0.002      0.000      0.115
 H163 C16 #16    H162   5    1    5    0     108.012     -0.824      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1758


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C3   N4   N9 #9         15  3 40  9         0.936       0.002      0.130
 S2   C3   N9   N4 #4         15  3  9 40        -1.072       0.003      0.130
 N4   C3   N9   S2 #2         40  3  9 15         1.066       0.003      0.130
 C3   N4   C5   C8 #8          3 40  1  1       -34.682      -0.132     -0.005
 C3   N4   C8   C5 #5          3 40  1  1        33.085      -0.120     -0.005
 C5   N4   C8   C3 #3          1 40  1  3       -31.723      -0.110     -0.005
 C5   C11  C12  N15 #15        1 64 63 66         1.051       0.001      0.040
 C5   C11  N15  C12 #12        1 64 66 63        -0.963       0.001      0.040
 C12  C11  N15  C5 #5         63 64 66  1         0.871       0.001      0.040
 C11  C12  N13  C16 #16       64 63 39  1        -0.272       0.000      0.050
 C11  C12  C16  N13 #13       64 63  1 39         0.352       0.000      0.050
 N13  C12  C16  C11 #11       39 63  1 64        -0.313       0.000      0.050
 C12  N13  C14  H13 #26       63 39 63 23        -0.328       0.000     -0.014
 C12  N13  H13  C14 #14       63 39 23 63         0.388       0.000     -0.014
 C14  N13  H13  C12 #12       63 39 23 63        -0.384       0.000     -0.014
 N13  C14  N15  H14 #27       39 63 66  5        -0.088       0.000      0.068
 N13  C14  H14  N15 #15       39 63  5 66         0.097       0.000      0.068
 N15  C14  H14  N13 #13       66 63  5 39        -0.101       0.000      0.068

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3504


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   S2 #2      C3 #3      N4        1  15   3  40     5      -5.971     0.015   0.000   1.423   0.000
 C1   S2 #2      C3 #3      N9        1  15   3   9     0     175.173     0.010   0.000   1.423   0.000
 C1   C8 #8      N4 #4      C3        1   1  40   3     5      25.800     0.181   0.000   0.000   0.297
 C1   C8 #8      N4 #4      C5        1   1  40   1     0     169.859     0.017   0.000   0.000   0.250
 C1   C8 #8      C7 #7      S6        1   1   1  15     0    -156.970     0.078  -0.714   0.698   0.000
 C1   C8 #8      C7 #7      H71       1   1   1   5     0     -39.807     0.374   0.639  -0.630   0.264
 C1   C8 #8      C7 #7      H72       1   1   1   5     0      82.607    -0.177   0.639  -0.630   0.264
 S2   C1 #1      C8 #8      N4       15   1   1  40     5     -27.433     0.869   0.200  -0.800   1.500
 S2   C1 #1      C8 #8      C7       15   1   1   1     0      90.462     0.344  -0.714   0.698   0.000
 S2   C1 #1      C8 #8      H8       15   1   1   5     0    -147.201     0.112   1.142  -0.644   0.367
 S2   C3 #3      N4 #4      C5       15   3  40   1     0    -151.437     0.892   0.000   3.900   0.000
 S2   C3 #3      N4 #4      C8       15   3  40   1     5     -10.870     0.128   0.000   3.600   0.000
 S2   C3 #3      N9 #9      C10      15   3   9   1     0      -1.127     0.006   0.000  16.000   0.000
 C3   S2 #2      C1 #1      C8        3  15   1   1     5      19.450     0.256   0.000   0.000   0.336
 C3   S2 #2      C1 #1      H11       3  15   1   5     0     -98.261     0.284   0.000   0.000   0.400
 C3   S2 #2      C1 #1      H12       3  15   1   5     0     142.759     0.274   0.000   0.000   0.400
 C3   N4 #4      C5 #5      S6        3  40   1  15     0     110.925     0.236   0.000   0.000   0.250
 C3   N4 #4      C5 #5      C11       3  40   1  64     0    -128.622     0.237   0.000   0.000   0.250
 C3   N4 #4      C5 #5      H5        3  40   1   5     0      -3.525     0.248   0.000   0.000   0.250
 C3   N4 #4      C8 #8      C7        3  40   1   1     0     -96.934     0.169   0.000   0.000   0.250
 C3   N4 #4      C8 #8      H8        3  40   1   5     0     144.369     0.161   0.000   0.000   0.250
 C3   N9 #9      C10 #10    H101      3   9   1   5     0    -179.134     0.000   0.204  -0.335  -0.352
 C3   N9 #9      C10 #10    H102      3   9   1   5     0      62.955    -0.119   0.204  -0.335  -0.352
 C3   N9 #9      C10 #10    H103      3   9   1   5     0     -61.210    -0.107   0.204  -0.335  -0.352
 N4   C3 #3      N9 #9      C10      40   3   9   1     0    -179.824     0.000  -0.758  18.216  -0.188
 N4   C5 #5      S6 #6      C7       40   1  15   1     5       6.082     0.328   0.000   0.000   0.336
 N4   C5 #5      C11 #11    C12      40   1  64  63     0     126.524     0.000   0.000   0.000   0.000
 N4   C5 #5      C11 #11    N15      40   1  64  66     0     -52.241     0.000   0.000   0.000   0.000
 N4   C8 #8      C1 #1      H11      40   1   1   5     0      88.394     0.137   0.000   0.000   0.300
 N4   C8 #8      C1 #1      H12      40   1   1   5     0    -149.822     0.151   0.000   0.000   0.300
 N4   C8 #8      C7 #7      S6       40   1   1  15     5     -38.663     0.287   0.200  -0.800   1.500
 N4   C8 #8      C7 #7      H71      40   1   1   5     0      78.500     0.065   0.000   0.000   0.300
 N4   C8 #8      C7 #7      H72      40   1   1   5     0    -159.087     0.081   0.000   0.000   0.300
 C5   N4 #4      C3 #3      N9        1  40   3   9     0      27.426     0.827   0.000   3.900   0.000
 C5   N4 #4      C8 #8      C7        1  40   1   1     5      47.126     0.032   0.000   0.000   0.297
 C5   N4 #4      C8 #8      H8        1  40   1   5     0     -71.571     0.022   0.000   0.000   0.250
 C5   S6 #6      C7 #7      C8        1  15   1   1     5      18.387     0.264   0.000   0.000   0.336
 C5   S6 #6      C7 #7      H71       1  15   1   5     0    -101.577     0.586   1.143  -0.231   0.447
 C5   S6 #6      C7 #7      H72       1  15   1   5     0     139.280     0.383   1.143  -0.231   0.447
 C5   C11 #11    C12 #12    N13       1  64  63  39     0    -179.364     0.001   0.000   7.000   0.000
 C5   C11 #11    C12 #12    C16       1  64  63   1     0       0.271     0.000   0.000   7.000   0.000
 C5   C11 #11    N15 #15    C14       1  64  66  63     0     179.439     0.001   0.000   7.000   0.000
 S6   C5 #5      N4 #4      C8       15   1  40   1     5     -31.353     0.138   0.000   0.000   0.297
 S6   C5 #5      C11 #11    C12      15   1  64  63     0    -115.457     0.000   0.000   0.000   0.000
 S6   C5 #5      C11 #11    N15      15   1  64  66     0      65.778     0.000   0.000   0.000   0.000
 S6   C7 #7      C8 #8      H8       15   1   1   5     0      80.947     0.133   1.142  -0.644   0.367
 C7   S6 #6      C5 #5      C11       1  15   1  64     0    -118.436     0.399   0.000   0.000   0.400
 C7   S6 #6      C5 #5      H5        1  15   1   5     0     124.436     0.532   1.143  -0.231   0.447
 C7   C8 #8      C1 #1      H11       1   1   1   5     0    -153.711     0.016   0.639  -0.630   0.264
 C7   C8 #8      C1 #1      H12       1   1   1   5     0     -31.927     0.533   0.639  -0.630   0.264
 C8   N4 #4      C3 #3      N9        1  40   3   9     0     167.993     0.169   0.000   3.900   0.000
 C8   N4 #4      C5 #5      C11       1  40   1  64     0      89.100     0.119   0.000   0.000   0.250
 C8   N4 #4      C5 #5      H5        1  40   1   5     0    -145.803     0.152   0.000   0.000   0.250
 C11  C12 #12    N13 #13    C14      64  63  39  63     0       0.316     0.000   0.000   4.000   0.000
 C11  C12 #12    N13 #13    H13      64  63  39  23     0     179.908     0.000   0.000   4.000   0.000
 C11  C12 #12    C16 #16    H161     64  63   1   5     0     -59.351     0.000   0.000   0.000   0.000
 C11  C12 #12    C16 #16    H162     64  63   1   5     0    -179.489     0.000   0.000   0.000   0.000
 C11  C12 #12    C16 #16    H163     64  63   1   5     0      60.373     0.000   0.000   0.000   0.000
 C11  N15 #15    C14 #14    N13      64  66  63  39     0      -0.260     0.000   0.000   7.000   0.000
 C11  N15 #15    C14 #14    H14      64  66  63   5     0     179.849     0.000   0.000   7.000   0.000
 C12  C11 #11    C5 #5      H5       63  64   1   5     0      -0.069     0.000   0.000   0.000   0.000
 C12  C11 #11    N15 #15    C14      63  64  66  63     0       0.462     0.000   0.000   7.000   0.000
 C12  N13 #13    C14 #14    N15      63  39  63  66     0      -0.037     0.000   0.000   4.000   0.000
 C12  N13 #13    C14 #14    H14      63  39  63   5     0     179.859     0.000   0.000   4.000   0.000
 N13  C12 #12    C11 #11    N15      39  63  64  66     0      -0.480     0.000   0.000   7.000   0.000
 N13  C12 #12    C16 #16    H161     39  63   1   5     0     120.229     0.000   0.000   0.000   0.000
 N13  C12 #12    C16 #16    H162     39  63   1   5     0       0.091     0.000   0.000   0.000   0.000
 N13  C12 #12    C16 #16    H163     39  63   1   5     0    -120.047     0.000   0.000   0.000   0.000
 C14  N13 #13    C12 #12    C16      63  39  63   1     0    -179.359     0.000   0.000   4.000   0.000
 N15  C11 #11    C5 #5      H5       66  64   1   5     0    -178.834     0.000   0.000   0.000   0.000
 N15  C11 #11    C12 #12    C16      66  64  63   1     0     179.155     0.002   0.000   7.000   0.000
 N15  C14 #14    N13 #13    H13      66  63  39  23     0    -179.633     0.000   0.000   4.000   0.000
 C16  C12 #12    N13 #13    H13       1  63  39  23     0       0.233     0.000   0.000   4.000   0.000
 H11  C1 #1      C8 #8      H8        5   1   1   5     0     -31.374     0.033   0.284  -1.386   0.314
 H12  C1 #1      C8 #8      H8        5   1   1   5     0      90.410    -1.085   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H8        5   1   1   5     0    -161.890    -0.061   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H8        5   1   1   5     0     -39.477    -0.226   0.284  -1.386   0.314
 H13  N13 #13    C14 #14    H14      23  39  63   5     0       0.263     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.5127


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -35.799    10.634    36.966   -26.332   -46.213    -0.220

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C1 #1       3.722   -0.058    0.138   -0.196   11.848  3.938  0.068 
 C5 #5      S2 #2       3.926   -0.103    0.282   -0.386  -18.128  4.180  0.128 
 S6 #6      C1 #1       4.038   -0.122    0.199   -0.321   -6.446  4.180  0.128 
 S6 #6      S2 #2       4.580   -0.248    0.146   -0.394   12.240  4.369  0.268 
 S6 #6      C3 #3       3.612    0.133    0.821   -0.688  -20.052  4.198  0.129 
 C7 #7      S2 #2       3.467    0.377    1.241   -0.864   -6.043  4.180  0.128 
 C7 #7      C3 #3       3.218    0.305    0.827   -0.522   11.236  3.961  0.068 
 N9 #9      C1 #1       3.869   -0.069    0.069   -0.138  -10.173  3.867  0.069 
 N9 #9      C5 #5       2.903    1.064    1.950   -0.887  -45.786  3.867  0.069 
 N9 #9      S6 #6       4.250   -0.121    0.086   -0.208   24.726  4.127  0.126 
 N9 #9      C7 #7       4.263   -0.054    0.020   -0.073  -12.325  3.867  0.069 
 N9 #9      C8 #8       3.617   -0.054    0.161   -0.215  -17.450  3.867  0.069 
 C10 #10    S2 #2       3.032    3.030    5.075   -2.044   -7.376  4.180  0.128 
 C10 #10    N4 #4       3.670   -0.055    0.157   -0.213  -12.981  3.914  0.070 
 C10 #10    C5 #5       4.336   -0.053    0.019   -0.072   14.531  3.938  0.068 
 C11 #11    C1 #1       4.622   -0.045    0.013   -0.058    0.755  4.075  0.067 
 C11 #11    S2 #2       5.090   -0.072    0.014   -0.086   -1.107  4.286  0.134 
 C11 #11    C3 #3       3.629    0.005    0.299   -0.294    2.005  4.095  0.067 
 C11 #11    C7 #7       3.734   -0.036    0.199   -0.235    0.699  4.075  0.067 
 C11 #11    C8 #8       3.267    0.381    0.939   -0.558    1.280  4.075  0.067 
 C11 #11    N9 #9       3.979   -0.066    0.074   -0.141   -2.650  4.015  0.066 
 C12 #12    C3 #3       4.582   -0.049    0.015   -0.064  -15.239  4.095  0.067 
 C12 #12    N4 #4       3.698   -0.032    0.215   -0.248   17.369  4.055  0.068 
 C12 #12    S6 #6       3.851   -0.030    0.508   -0.537    9.739  4.286  0.134 
 C12 #12    C8 #8       4.624   -0.045    0.013   -0.058   -8.696  4.075  0.067 
 C12 #12    N9 #9       4.594   -0.043    0.011   -0.055   16.503  4.015  0.066 
 N13 #13    C5 #5       3.678   -0.049    0.178   -0.227    1.730  3.961  0.070 
 N13 #13    S6 #6       4.720   -0.094    0.029   -0.123   -1.063  4.198  0.133 
 C14 #14    N4 #4       4.261   -0.062    0.036   -0.098   -2.216  4.055  0.068 
 C14 #14    C5 #5       3.600    0.011    0.309   -0.298    1.943  4.075  0.067 
 C14 #14    S6 #6       4.422   -0.129    0.089   -0.218   -1.247  4.286  0.134 
 C14 #14    C8 #8       4.592   -0.047    0.014   -0.061    0.964  4.075  0.067 
 N15 #15    C3 #3       4.358   -0.044    0.012   -0.056  -27.297  3.823  0.067 
 N15 #15    N4 #4       3.079    0.280    0.801   -0.521   35.461  3.767  0.070 
 N15 #15    S6 #6       3.305    0.547    1.463   -0.916   19.305  4.075  0.118 
 N15 #15    C7 #7       3.905   -0.065    0.047   -0.112  -10.917  3.795  0.067 
 N15 #15    C8 #8       3.298    0.044    0.380   -0.336  -20.693  3.795  0.067 
 C16 #16    N4 #4       4.454   -0.047    0.013   -0.060  -10.460  3.914  0.070 
 C16 #16    C5 #5       3.320    0.134    0.545   -0.411   10.378  3.938  0.068 
 C16 #16    S6 #6       4.570   -0.103    0.040   -0.143   -5.952  4.180  0.128 
 C16 #16    C14 #14     3.633   -0.004    0.277   -0.281    0.444  4.075  0.067 
 C16 #16    N15 #15     3.726   -0.067    0.085   -0.152   -6.711  3.795  0.067 
 H11 #17    C3 #3       3.123    0.029    0.176   -0.147    0.000  3.633  0.027 
 H11 #17    N4 #4       2.895    0.133    0.362   -0.229    0.000  3.563  0.030 
 H11 #17    C7 #7       3.458   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H12 #18    C3 #3       3.516   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H12 #18    N4 #4       3.328   -0.023    0.070   -0.093    0.000  3.563  0.030 
 H12 #18    C7 #7       2.688    0.462    0.834   -0.372    0.000  3.599  0.028 
 H5 #19     S2 #2       4.217   -0.038    0.018   -0.056    0.000  3.929  0.044 
 H5 #19     C3 #3       2.571    0.862    1.374   -0.512    0.000  3.633  0.027 
 H5 #19     C7 #7       3.429   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H5 #19     C8 #8       3.307   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H5 #19     N9 #9       2.516    0.789    1.305   -0.516    0.000  3.489  0.031 
 H5 #19     C10 #10     3.867   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H5 #19     C12 #12     2.735    0.623    1.031   -0.407    0.000  3.793  0.025 
 H5 #19     N15 #15     3.416   -0.033    0.028   -0.061    0.000  3.368  0.034 
 H5 #19     C16 #16     2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H71 #20    C1 #1       2.720    0.396    0.740   -0.345    0.000  3.599  0.028 
 H71 #20    S2 #2       3.174    0.223    0.579   -0.356    0.000  3.929  0.044 
 H71 #20    C3 #3       3.200    0.007    0.132   -0.125    0.000  3.633  0.027 
 H71 #20    N4 #4       2.828    0.203    0.469   -0.266    0.000  3.563  0.030 
 H71 #20    C5 #5       3.241   -0.007    0.104   -0.111    0.000  3.599  0.028 
 H71 #20    H12 #18     2.663   -0.004    0.084   -0.088    0.000  2.970  0.022 
 H72 #21    C1 #1       3.026    0.060    0.233   -0.174    0.000  3.599  0.028 
 H72 #21    S2 #2       4.265   -0.037    0.015   -0.052    0.000  3.929  0.044 
 H72 #21    N4 #4       3.343   -0.024    0.066   -0.090    0.000  3.563  0.030 
 H72 #21    C5 #5       3.577   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H72 #21    H12 #18     2.838   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H8 #22     S2 #2       3.579   -0.021    0.143   -0.164    0.000  3.929  0.044 
 H8 #22     C3 #3       3.262   -0.006    0.105   -0.111    0.000  3.633  0.027 
 H8 #22     C5 #5       2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H8 #22     S6 #6       3.013    0.512    1.009   -0.497    0.000  3.929  0.044 
 H8 #22     C11 #11     3.107    0.094    0.274   -0.180    0.000  3.793  0.025 
 H8 #22     C14 #14     3.922   -0.024    0.016   -0.039    0.000  3.793  0.025 
 H8 #22     N15 #15     2.682    0.216    0.510   -0.294    0.000  3.368  0.034 
 H8 #22     H11 #17     2.325    0.183    0.394   -0.211    0.000  2.970  0.022 
 H8 #22     H12 #18     2.725   -0.012    0.063   -0.076    0.000  2.970  0.022 
 H8 #22     H71 #20     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #22     H72 #21     2.400    0.107    0.279   -0.172    0.000  2.970  0.022 
 H101 #23   S2 #2       4.119   -0.041    0.024   -0.065    0.000  3.929  0.044 
 H101 #23   C3 #3       3.257   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H102 #24   S2 #2       2.988    0.575    1.100   -0.525    0.000  3.929  0.044 
 H102 #24   C3 #3       2.739    0.399    0.741   -0.342    0.000  3.633  0.027 
 H103 #25   S2 #2       2.981    0.594    1.126   -0.532    0.000  3.929  0.044 
 H103 #25   C3 #3       2.729    0.419    0.769   -0.350    0.000  3.633  0.027 
 H13 #26    C11 #11     3.175   -0.023    0.075   -0.098    0.963  3.403  0.031 
 H13 #26    C16 #16     2.814    0.036    0.214   -0.178    4.227  3.276  0.033 
 H14 #27    C11 #11     3.209    0.044    0.190   -0.146    0.530  3.793  0.025 
 H14 #27    C12 #12     3.244    0.032    0.168   -0.136   -3.761  3.793  0.025 
 H14 #27    H13 #26     2.536   -0.009    0.070   -0.079    3.900  2.792  0.021 
 H161 #28   C5 #5       3.347   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H161 #28   C11 #11     2.966    0.212    0.455   -0.242    0.000  3.793  0.025 
 H161 #28   N13 #13     3.221    0.002    0.126   -0.124    0.000  3.633  0.028 
 H161 #28   H5 #19      2.762   -0.015    0.054   -0.069    0.000  2.970  0.022 
 H162 #29   C11 #11     3.477   -0.014    0.073   -0.087    0.000  3.793  0.025 
 H162 #29   N13 #13     2.637    0.666    1.117   -0.451    0.000  3.633  0.028 
 H162 #29   C14 #14     3.956   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H162 #29   H13 #26     2.523   -0.007    0.075   -0.082    0.000  2.792  0.021 
 H163 #30   C5 #5       3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H163 #30   S6 #6       4.253   -0.037    0.016   -0.053    0.000  3.929  0.044 
 H163 #30   C11 #11     2.971    0.206    0.446   -0.240    0.000  3.793  0.025 
 H163 #30   N13 #13     3.220    0.002    0.127   -0.125    0.000  3.633  0.028 
 H163 #30   H5 #19      2.782   -0.017    0.049   -0.066    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARPOB10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        75    SI1 #2       19    N1 #3        40    N2 #4        40
 C1 #5         1    C2 #6         1    C3 #7         1    C4 #8         3
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C10 #14       1    H11 #15       5    H12 #16       5
 H13 #17       5    H21 #18       5    H22 #19       5    H23 #20       5
 H31 #21       5    H32 #22       5    H33 #23       5    H51 #24       5
 H52 #25       5    H53 #26       5    H61 #27       5    H63 #28       5
 H71 #29       5    H72 #30       5    H81 #31       5    H82 #32       5
 H83 #33       5    H91 #34       5    H92 #35       5    H101 #36      5
 H102 #37      5    H103 #38      5    H1 #39        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       -P=C   SI1 #2      SI     N1 #3       NC=P   N2 #4       NC=P
 C1 #5       CR     C2 #6       CR     C3 #7       CR     C4 #8       C=P 
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C10 #14     CR     H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H21 #18     HC     H22 #19     HC     H23 #20     HC  
 H31 #21     HC     H32 #22     HC     H33 #23     HC     H51 #24     HC  
 H52 #25     HC     H53 #26     HC     H61 #27     HC     H63 #28     HC  
 H71 #29     HC     H72 #30     HC     H81 #31     HC     H82 #32     HC  
 H83 #33     HC     H91 #34     HC     H92 #35     HC     H101 #36    HC  
 H102 #37    HC     H103 #38    HC     H1 #39      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.596    SI1 #2     0.591    N1 #3     -0.788    N2 #4     -0.788
 C1 #5     -0.081    C2 #6     -0.081    C3 #7     -0.081    C4 #8      0.347
 C5 #9      0.369    C6 #10     0.369    C7 #11     0.369    C8 #12     0.000
 C9 #13     0.369    C10 #14    0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H63 #28    0.000
 H71 #29    0.000    H72 #30    0.000    H81 #31    0.000    H82 #32    0.000
 H83 #33    0.000    H91 #34    0.000    H92 #35    0.000    H101 #36   0.000
 H102 #37   0.000    H103 #38   0.000    H1 #39     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    SI1 #2     0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H63 #28    0.000
 H71 #29    0.000    H72 #30    0.000    H81 #31    0.000    H82 #32    0.000
 H83 #33    0.000    H91 #34    0.000    H92 #35    0.000    H101 #36   0.000
 H102 #37   0.000    H103 #38   0.000    H1 #39     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -56.15408
 
 Bond Stretching          2.46128
 Angle Bending            7.77621
 Out-of-Plane Bending    -0.62359
 Stretch-Bend            -1.70689
 Bond Torsion
     Rotatable Bonds     22.60885
     Ring Bonds           0.00000
     Total Torsion       22.60885
 Nonbonded
     vdW Repulsion       52.96122
     vdW Attraction     -37.03522
     Net vdW             15.92600
 Electrostatic         -102.59594
 
     RMS gradient =  1.58E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      SI1 #2        75   19     0      2.245    2.226    0.019     0.040     1.600
 P1 #1      C4 #8         75    3     0      1.710    1.710    0.000     0.000     4.191
 SI1 #2     C1 #5         19    1     0      1.891    1.830    0.061     0.690     2.866
 SI1 #2     C2 #6         19    1     0      1.869    1.830    0.039     0.288     2.866
 SI1 #2     C3 #7         19    1     0      1.868    1.830    0.038     0.272     2.866
 N1 #3      C4 #8         40    3     0      1.379    1.370    0.009     0.036     6.110
 N1 #3      C5 #9         40    1     0      1.467    1.446    0.021     0.144     4.922
 N1 #3      C6 #10        40    1     0      1.469    1.446    0.023     0.171     4.922
 N2 #4      C4 #8         40    3     0      1.387    1.370    0.017     0.125     6.110
 N2 #4      C7 #11        40    1     0      1.475    1.446    0.029     0.285     4.922
 N2 #4      C9 #13        40    1     0      1.475    1.446    0.029     0.275     4.922
 C1 #5      H11 #15        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H12 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H13 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H21 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H22 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H23 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H31 #21        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #7      H32 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H33 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H51 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      H52 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      H53 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #10     H61 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #10     H63 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #10     H1 #39         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #11     C8 #12         1    1     0      1.521    1.508    0.013     0.050     4.258
 C7 #11     H71 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #11     H72 #30        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H81 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #12     H82 #32        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     H83 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     C10 #14        1    1     0      1.521    1.508    0.013     0.051     4.258
 C9 #13     H91 #34        1    5     0      1.098    1.093    0.005     0.007     4.766
 C9 #13     H92 #35        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #14    H101 #36       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #14    H102 #37       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #14    H103 #38       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.4613


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 SI1  P1 #1      C4    19   75    3    0     104.510     91.970     12.540      3.284      1.044
 P1   SI1 #2     C1    75   19    1    0     106.217    111.633     -5.416      0.354      0.530
 P1   SI1 #2     C2    75   19    1    0     112.140    111.633      0.507      0.003      0.530
 P1   SI1 #2     C3    75   19    1    0     112.254    111.633      0.621      0.004      0.530
 C1   SI1 #2     C2     1   19    1    0     107.623    113.339     -5.716      0.459      0.616
 C1   SI1 #2     C3     1   19    1    0     107.629    113.339     -5.710      0.458      0.616
 C2   SI1 #2     C3     1   19    1    0     110.665    113.339     -2.674      0.098      0.616
 C4   N1 #3      C5     3   40    1    0     117.535    118.319     -0.784      0.014      1.007
 C4   N1 #3      C6     3   40    1    0     116.845    118.319     -1.474      0.048      1.007
 C5   N1 #3      C6     1   40    1    0     111.531    113.703     -2.172      0.112      1.064
 C4   N2 #4      C7     3   40    1    0     118.847    118.319      0.528      0.006      1.007
 C4   N2 #4      C9     3   40    1    0     118.319    118.319      0.000      0.000      1.007
 C7   N2 #4      C9     1   40    1    0     116.806    113.703      3.103      0.220      1.064
 SI1  C1 #5      H11   19    1    5    0     110.708    113.195     -2.487      0.062      0.450
 SI1  C1 #5      H12   19    1    5    0     110.165    113.195     -3.030      0.092      0.450
 SI1  C1 #5      H13   19    1    5    0     110.710    113.195     -2.485      0.062      0.450
 H11  C1 #5      H12    5    1    5    0     108.287    108.836     -0.549      0.003      0.516
 H11  C1 #5      H13    5    1    5    0     108.606    108.836     -0.230      0.001      0.516
 H12  C1 #5      H13    5    1    5    0     108.287    108.836     -0.549      0.003      0.516
 SI1  C2 #6      H21   19    1    5    0     111.635    113.195     -1.560      0.024      0.450
 SI1  C2 #6      H22   19    1    5    0     111.144    113.195     -2.051      0.042      0.450
 SI1  C2 #6      H23   19    1    5    0     110.341    113.195     -2.854      0.082      0.450
 H21  C2 #6      H22    5    1    5    0     108.296    108.836     -0.540      0.003      0.516
 H21  C2 #6      H23    5    1    5    0     107.430    108.836     -1.406      0.023      0.516
 H22  C2 #6      H23    5    1    5    0     107.839    108.836     -0.997      0.011      0.516
 SI1  C3 #7      H31   19    1    5    0     111.593    113.195     -1.602      0.026      0.450
 SI1  C3 #7      H32   19    1    5    0     110.343    113.195     -2.852      0.082      0.450
 SI1  C3 #7      H33   19    1    5    0     111.228    113.195     -1.967      0.039      0.450
 H31  C3 #7      H32    5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 H31  C3 #7      H33    5    1    5    0     108.351    108.836     -0.485      0.003      0.516
 H32  C3 #7      H33    5    1    5    0     107.814    108.836     -1.022      0.012      0.516
 P1   C4 #8      N1    75    3   40    0     125.431    122.163      3.268      0.181      0.790
 P1   C4 #8      N2    75    3   40    0     120.236    122.163     -1.927      0.065      0.790
 N1   C4 #8      N2    40    3   40    0     114.308    117.002     -2.694      0.186      1.146
 N1   C5 #9      H51   40    1    5    0     110.981    109.870      1.111      0.019      0.719
 N1   C5 #9      H52   40    1    5    0     110.162    109.870      0.292      0.001      0.719
 N1   C5 #9      H53   40    1    5    0     111.173    109.870      1.303      0.027      0.719
 H51  C5 #9      H52    5    1    5    0     107.532    108.836     -1.304      0.019      0.516
 H51  C5 #9      H53    5    1    5    0     108.509    108.836     -0.327      0.001      0.516
 H52  C5 #9      H53    5    1    5    0     108.369    108.836     -0.467      0.002      0.516
 N1   C6 #10     H61   40    1    5    0     110.612    109.870      0.742      0.009      0.719
 N1   C6 #10     H63   40    1    5    0     110.256    109.870      0.386      0.002      0.719
 N1   C6 #10     H1    40    1    5    0     111.314    109.870      1.444      0.033      0.719
 H61  C6 #10     H63    5    1    5    0     107.402    108.836     -1.434      0.024      0.516
 H61  C6 #10     H1     5    1    5    0     108.677    108.836     -0.159      0.000      0.516
 H63  C6 #10     H1     5    1    5    0     108.467    108.836     -0.369      0.002      0.516
 N2   C7 #11     C8    40    1    1    0     114.155    108.678      5.477      0.715      1.130
 N2   C7 #11     H71   40    1    5    0     109.164    109.870     -0.706      0.008      0.719
 N2   C7 #11     H72   40    1    5    0     109.915    109.870      0.045      0.000      0.719
 C8   C7 #11     H71    1    1    5    0     109.475    110.549     -1.074      0.016      0.636
 C8   C7 #11     H72    1    1    5    0     108.194    110.549     -2.355      0.079      0.636
 H71  C7 #11     H72    5    1    5    0     105.585    108.836     -3.251      0.122      0.516
 C7   C8 #12     H81    1    1    5    0     111.743    110.549      1.194      0.020      0.636
 C7   C8 #12     H82    1    1    5    0     109.824    110.549     -0.725      0.007      0.636
 C7   C8 #12     H83    1    1    5    0     111.874    110.549      1.325      0.024      0.636
 H81  C8 #12     H82    5    1    5    0     107.296    108.836     -1.540      0.027      0.516
 H81  C8 #12     H83    5    1    5    0     108.153    108.836     -0.683      0.005      0.516
 H82  C8 #12     H83    5    1    5    0     107.763    108.836     -1.073      0.013      0.516
 N2   C9 #13     C10   40    1    1    0     111.673    108.678      2.995      0.218      1.130
 N2   C9 #13     H91   40    1    5    0     109.427    109.870     -0.443      0.003      0.719
 N2   C9 #13     H92   40    1    5    0     111.203    109.870      1.333      0.028      0.719
 C10  C9 #13     H91    1    1    5    0     107.264    110.549     -3.285      0.154      0.636
 C10  C9 #13     H92    1    1    5    0     110.477    110.549     -0.072      0.000      0.636
 H91  C9 #13     H92    5    1    5    0     106.585    108.836     -2.251      0.058      0.516
 C9   C10 #14    H101   1    1    5    0     111.642    110.549      1.093      0.017      0.636
 C9   C10 #14    H102   1    1    5    0     110.128    110.549     -0.421      0.002      0.636
 C9   C10 #14    H103   1    1    5    0     111.093    110.549      0.544      0.004      0.636
 H101 C10 #14    H102   5    1    5    0     107.563    108.836     -1.273      0.018      0.516
 H101 C10 #14    H103   5    1    5    0     108.059    108.836     -0.777      0.007      0.516
 H102 C10 #14    H103   5    1    5    0     108.218    108.836     -0.618      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.7762


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 SI1  P1 #1      C4    19   75    3    0     104.510     12.540      0.019      0.150      0.250
 C4   P1 #1      SI1    3   75   19    0     104.510     12.540      0.000      0.001      0.250
 P1   SI1 #2     C1    75   19    1    0     106.217     -5.416      0.019     -0.065      0.250
 C1   SI1 #2     P1     1   19   75    0     106.217     -5.416      0.061     -0.209      0.250
 P1   SI1 #2     C2    75   19    1    0     112.140      0.507      0.019      0.006      0.250
 C2   SI1 #2     P1     1   19   75    0     112.140      0.507      0.039      0.012      0.250
 P1   SI1 #2     C3    75   19    1    0     112.254      0.621      0.019      0.007      0.250
 C3   SI1 #2     P1     1   19   75    0     112.254      0.621      0.038      0.015      0.250
 C1   SI1 #2     C2     1   19    1    0     107.623     -5.716      0.061     -0.265      0.300
 C2   SI1 #2     C1     1   19    1    0     107.623     -5.716      0.039     -0.167      0.300
 C1   SI1 #2     C3     1   19    1    0     107.629     -5.710      0.061     -0.264      0.300
 C3   SI1 #2     C1     1   19    1    0     107.629     -5.710      0.038     -0.162      0.300
 C2   SI1 #2     C3     1   19    1    0     110.665     -2.674      0.039     -0.078      0.300
 C3   SI1 #2     C2     1   19    1    0     110.665     -2.674      0.038     -0.076      0.300
 C4   N1 #3      C5     3   40    1    0     117.535     -0.784      0.009     -0.005      0.300
 C5   N1 #3      C4     1   40    3    0     117.535     -0.784      0.021     -0.012      0.300
 C4   N1 #3      C6     3   40    1    0     116.845     -1.474      0.009     -0.010      0.300
 C6   N1 #3      C4     1   40    3    0     116.845     -1.474      0.023     -0.025      0.300
 C5   N1 #3      C6     1   40    1    0     111.531     -2.172      0.021     -0.034      0.300
 C6   N1 #3      C5     1   40    1    0     111.531     -2.172      0.023     -0.037      0.300
 C4   N2 #4      C7     3   40    1    0     118.847      0.528      0.017      0.007      0.300
 C7   N2 #4      C4     1   40    3    0     118.847      0.528      0.029      0.012      0.300
 C4   N2 #4      C9     3   40    1    0     118.319      0.000      0.017      0.000      0.300
 C9   N2 #4      C4     1   40    3    0     118.319      0.000      0.029      0.000      0.300
 C7   N2 #4      C9     1   40    1    0     116.806      3.103      0.029      0.068      0.300
 C9   N2 #4      C7     1   40    1    0     116.806      3.103      0.029      0.067      0.300
 SI1  C1 #5      H11   19    1    5    0     110.708     -2.487      0.061     -0.134      0.350
 H11  C1 #5      SI1    5    1   19    0     110.708     -2.487      0.001      0.000      0.050
 SI1  C1 #5      H12   19    1    5    0     110.165     -3.030      0.061     -0.164      0.350
 H12  C1 #5      SI1    5    1   19    0     110.165     -3.030      0.001      0.000      0.050
 SI1  C1 #5      H13   19    1    5    0     110.710     -2.485      0.061     -0.134      0.350
 H13  C1 #5      SI1    5    1   19    0     110.710     -2.485      0.001      0.000      0.050
 H11  C1 #5      H12    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 H11  C1 #5      H13    5    1    5    0     108.606     -0.230      0.001      0.000      0.115
 H13  C1 #5      H11    5    1    5    0     108.606     -0.230      0.001      0.000      0.115
 H12  C1 #5      H13    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 H13  C1 #5      H12    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 SI1  C2 #6      H21   19    1    5    0     111.635     -1.560      0.039     -0.053      0.350
 H21  C2 #6      SI1    5    1   19    0     111.635     -1.560      0.000      0.000      0.050
 SI1  C2 #6      H22   19    1    5    0     111.144     -2.051      0.039     -0.070      0.350
 H22  C2 #6      SI1    5    1   19    0     111.144     -2.051      0.001      0.000      0.050
 SI1  C2 #6      H23   19    1    5    0     110.341     -2.854      0.039     -0.098      0.350
 H23  C2 #6      SI1    5    1   19    0     110.341     -2.854      0.002     -0.001      0.050
 H21  C2 #6      H22    5    1    5    0     108.296     -0.540      0.000      0.000      0.115
 H22  C2 #6      H21    5    1    5    0     108.296     -0.540      0.001      0.000      0.115
 H21  C2 #6      H23    5    1    5    0     107.430     -1.406      0.000      0.000      0.115
 H23  C2 #6      H21    5    1    5    0     107.430     -1.406      0.002     -0.001      0.115
 H22  C2 #6      H23    5    1    5    0     107.839     -0.997      0.001      0.000      0.115
 H23  C2 #6      H22    5    1    5    0     107.839     -0.997      0.002      0.000      0.115
 SI1  C3 #7      H31   19    1    5    0     111.593     -1.602      0.038     -0.053      0.350
 H31  C3 #7      SI1    5    1   19    0     111.593     -1.602     -0.001      0.000      0.050
 SI1  C3 #7      H32   19    1    5    0     110.343     -2.852      0.038     -0.095      0.350
 H32  C3 #7      SI1    5    1   19    0     110.343     -2.852      0.002     -0.001      0.050
 SI1  C3 #7      H33   19    1    5    0     111.228     -1.967      0.038     -0.065      0.350
 H33  C3 #7      SI1    5    1   19    0     111.228     -1.967      0.001      0.000      0.050
 H31  C3 #7      H32    5    1    5    0     107.352     -1.484     -0.001      0.000      0.115
 H32  C3 #7      H31    5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 H31  C3 #7      H33    5    1    5    0     108.351     -0.485     -0.001      0.000      0.115
 H33  C3 #7      H31    5    1    5    0     108.351     -0.485      0.001      0.000      0.115
 H32  C3 #7      H33    5    1    5    0     107.814     -1.022      0.002      0.000      0.115
 H33  C3 #7      H32    5    1    5    0     107.814     -1.022      0.001      0.000      0.115
 P1   C4 #8      N1    75    3   40    0     125.431      3.268      0.000      0.001      0.500
 N1   C4 #8      P1    40    3   75    0     125.431      3.268      0.009      0.022      0.300
 P1   C4 #8      N2    75    3   40    0     120.236     -1.927      0.000      0.000      0.500
 N2   C4 #8      P1    40    3   75    0     120.236     -1.927      0.017     -0.025      0.300
 N1   C4 #8      N2    40    3   40    0     114.308     -2.694      0.009     -0.030      0.482
 N2   C4 #8      N1    40    3   40    0     114.308     -2.694      0.017     -0.056      0.482
 N1   C5 #9      H51   40    1    5    0     110.981      1.111      0.021      0.019      0.335
 H51  C5 #9      N1     5    1   40    0     110.981      1.111      0.002      0.000      0.023
 N1   C5 #9      H52   40    1    5    0     110.162      0.292      0.021      0.005      0.335
 H52  C5 #9      N1     5    1   40    0     110.162      0.292      0.002      0.000      0.023
 N1   C5 #9      H53   40    1    5    0     111.173      1.303      0.021      0.023      0.335
 H53  C5 #9      N1     5    1   40    0     111.173      1.303      0.002      0.000      0.023
 H51  C5 #9      H52    5    1    5    0     107.532     -1.304      0.002     -0.001      0.115
 H52  C5 #9      H51    5    1    5    0     107.532     -1.304      0.002     -0.001      0.115
 H51  C5 #9      H53    5    1    5    0     108.509     -0.327      0.002      0.000      0.115
 H53  C5 #9      H51    5    1    5    0     108.509     -0.327      0.002      0.000      0.115
 H52  C5 #9      H53    5    1    5    0     108.369     -0.467      0.002      0.000      0.115
 H53  C5 #9      H52    5    1    5    0     108.369     -0.467      0.002      0.000      0.115
 N1   C6 #10     H61   40    1    5    0     110.612      0.742      0.023      0.014      0.335
 H61  C6 #10     N1     5    1   40    0     110.612      0.742      0.002      0.000      0.023
 N1   C6 #10     H63   40    1    5    0     110.256      0.386      0.023      0.007      0.335
 H63  C6 #10     N1     5    1   40    0     110.256      0.386      0.002      0.000      0.023
 N1   C6 #10     H1    40    1    5    0     111.314      1.444      0.023      0.027      0.335
 H1   C6 #10     N1     5    1   40    0     111.314      1.444      0.002      0.000      0.023
 H61  C6 #10     H63    5    1    5    0     107.402     -1.434      0.002     -0.001      0.115
 H63  C6 #10     H61    5    1    5    0     107.402     -1.434      0.002     -0.001      0.115
 H61  C6 #10     H1     5    1    5    0     108.677     -0.159      0.002      0.000      0.115
 H1   C6 #10     H61    5    1    5    0     108.677     -0.159      0.002      0.000      0.115
 H63  C6 #10     H1     5    1    5    0     108.467     -0.369      0.002      0.000      0.115
 H1   C6 #10     H63    5    1    5    0     108.467     -0.369      0.002      0.000      0.115
 N2   C7 #11     C8    40    1    1    0     114.155      5.477      0.029      0.120      0.300
 C8   C7 #11     N2     1    1   40    0     114.155      5.477      0.013      0.054      0.300
 N2   C7 #11     H71   40    1    5    0     109.164     -0.706      0.029     -0.017      0.335
 H71  C7 #11     N2     5    1   40    0     109.164     -0.706      0.003      0.000      0.023
 N2   C7 #11     H72   40    1    5    0     109.915      0.045      0.029      0.001      0.335
 H72  C7 #11     N2     5    1   40    0     109.915      0.045      0.003      0.000      0.023
 C8   C7 #11     H71    1    1    5    0     109.475     -1.074      0.013     -0.008      0.227
 H71  C7 #11     C8     5    1    1    0     109.475     -1.074      0.003      0.000      0.070
 C8   C7 #11     H72    1    1    5    0     108.194     -2.355      0.013     -0.017      0.227
 H72  C7 #11     C8     5    1    1    0     108.194     -2.355      0.003     -0.001      0.070
 H71  C7 #11     H72    5    1    5    0     105.585     -3.251      0.003     -0.002      0.115
 H72  C7 #11     H71    5    1    5    0     105.585     -3.251      0.003     -0.003      0.115
 C7   C8 #12     H81    1    1    5    0     111.743      1.194      0.013      0.009      0.227
 H81  C8 #12     C7     5    1    1    0     111.743      1.194      0.001      0.000      0.070
 C7   C8 #12     H82    1    1    5    0     109.824     -0.725      0.013     -0.005      0.227
 H82  C8 #12     C7     5    1    1    0     109.824     -0.725      0.002      0.000      0.070
 C7   C8 #12     H83    1    1    5    0     111.874      1.325      0.013      0.010      0.227
 H83  C8 #12     C7     5    1    1    0     111.874      1.325      0.000      0.000      0.070
 H81  C8 #12     H82    5    1    5    0     107.296     -1.540      0.001      0.000      0.115
 H82  C8 #12     H81    5    1    5    0     107.296     -1.540      0.002     -0.001      0.115
 H81  C8 #12     H83    5    1    5    0     108.153     -0.683      0.001      0.000      0.115
 H83  C8 #12     H81    5    1    5    0     108.153     -0.683      0.000      0.000      0.115
 H82  C8 #12     H83    5    1    5    0     107.763     -1.073      0.002     -0.001      0.115
 H83  C8 #12     H82    5    1    5    0     107.763     -1.073      0.000      0.000      0.115
 N2   C9 #13     C10   40    1    1    0     111.673      2.995      0.029      0.065      0.300
 C10  C9 #13     N2     1    1   40    0     111.673      2.995      0.013      0.029      0.300
 N2   C9 #13     H91   40    1    5    0     109.427     -0.443      0.029     -0.011      0.335
 H91  C9 #13     N2     5    1   40    0     109.427     -0.443      0.005      0.000      0.023
 N2   C9 #13     H92   40    1    5    0     111.203      1.333      0.029      0.032      0.335
 H92  C9 #13     N2     5    1   40    0     111.203      1.333      0.002      0.000      0.023
 C10  C9 #13     H91    1    1    5    0     107.264     -3.285      0.013     -0.024      0.227
 H91  C9 #13     C10    5    1    1    0     107.264     -3.285      0.005     -0.003      0.070
 C10  C9 #13     H92    1    1    5    0     110.477     -0.072      0.013     -0.001      0.227
 H92  C9 #13     C10    5    1    1    0     110.477     -0.072      0.002      0.000      0.070
 H91  C9 #13     H92    5    1    5    0     106.585     -2.251      0.005     -0.003      0.115
 H92  C9 #13     H91    5    1    5    0     106.585     -2.251      0.002     -0.001      0.115
 C9   C10 #14    H101   1    1    5    0     111.642      1.093      0.013      0.008      0.227
 H101 C10 #14    C9     5    1    1    0     111.642      1.093      0.001      0.000      0.070
 C9   C10 #14    H102   1    1    5    0     110.128     -0.421      0.013     -0.003      0.227
 H102 C10 #14    C9     5    1    1    0     110.128     -0.421      0.002      0.000      0.070
 C9   C10 #14    H103   1    1    5    0     111.093      0.544      0.013      0.004      0.227
 H103 C10 #14    C9     5    1    1    0     111.093      0.544      0.002      0.000      0.070
 H101 C10 #14    H102   5    1    5    0     107.563     -1.273      0.001      0.000      0.115
 H102 C10 #14    H101   5    1    5    0     107.563     -1.273      0.002     -0.001      0.115
 H101 C10 #14    H103   5    1    5    0     108.059     -0.777      0.001      0.000      0.115
 H103 C10 #14    H101   5    1    5    0     108.059     -0.777      0.002      0.000      0.115
 H102 C10 #14    H103   5    1    5    0     108.218     -0.618      0.002      0.000      0.115
 H103 C10 #14    H102   5    1    5    0     108.218     -0.618      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7069


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   C5   C6 #10         3 40  1  1        37.729      -0.156     -0.005
 C4   N1   C6   C5 #9          3 40  1  1       -37.456      -0.154     -0.005
 C5   N1   C6   C4 #8          1 40  1  3        35.685      -0.140     -0.005
 C4   N2   C7   C9 #13         3 40  1  1        24.543      -0.066     -0.005
 C4   N2   C9   C7 #11         3 40  1  1       -24.412      -0.065     -0.005
 C7   N2   C9   C4 #8          1 40  1  3        24.057      -0.063     -0.005
 P1   C4   N1   N2 #4         75  3 40 40        -1.639       0.008      0.130
 P1   C4   N2   N1 #3         75  3 40 40         1.546       0.007      0.130
 N1   C4   N2   P1 #1         40  3 40 75        -1.465       0.006      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6236


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   SI1 #2     C1 #5      H11      75  19   1   5     0     -60.310     0.000   0.000   0.000   0.150
 P1   SI1 #2     C1 #5      H12      75  19   1   5     0     179.942     0.000   0.000   0.000   0.150
 P1   SI1 #2     C1 #5      H13      75  19   1   5     0      60.193     0.000   0.000   0.000   0.150
 P1   SI1 #2     C2 #6      H21      75  19   1   5     0      73.904     0.019   0.000   0.000   0.150
 P1   SI1 #2     C2 #6      H22      75  19   1   5     0     -47.126     0.016   0.000   0.000   0.150
 P1   SI1 #2     C2 #6      H23      75  19   1   5     0    -166.708     0.017   0.000   0.000   0.150
 P1   SI1 #2     C3 #7      H31      75  19   1   5     0     -75.783     0.024   0.000   0.000   0.150
 P1   SI1 #2     C3 #7      H32      75  19   1   5     0     164.954     0.022   0.000   0.000   0.150
 P1   SI1 #2     C3 #7      H33      75  19   1   5     0      45.347     0.021   0.000   0.000   0.150
 P1   C4 #8      N1 #3      C5       75   3  40   1     0    -105.954     3.605   0.000   3.900   0.000
 P1   C4 #8      N1 #3      C6       75   3  40   1     0     117.348     3.077   0.000   3.900   0.000
 P1   C4 #8      N2 #4      C7       75   3  40   1     0      87.215     3.891   0.000   3.900   0.000
 P1   C4 #8      N2 #4      C9       75   3  40   1     0     -64.630     3.184   0.000   3.900   0.000
 SI1  P1 #1      C4 #8      N1       19  75   3  40     0      -0.895     0.005   0.000  19.000   0.000
 SI1  P1 #1      C4 #8      N2       19  75   3  40     0     177.207     0.045   0.000  19.000   0.000
 N1   C4 #8      N2 #4      C7       40   3  40   1     0     -94.481     3.876   0.000   3.900   0.000
 N1   C4 #8      N2 #4      C9       40   3  40   1     0     113.673     3.271   0.000   3.900   0.000
 N2   C4 #8      N1 #3      C5       40   3  40   1     0      75.844     3.667   0.000   3.900   0.000
 N2   C4 #8      N1 #3      C6       40   3  40   1     0     -60.854     2.975   0.000   3.900   0.000
 N2   C7 #11     C8 #12     H81      40   1   1   5     0     -64.924     0.005   0.000   0.000   0.300
 N2   C7 #11     C8 #12     H82      40   1   1   5     0     176.128     0.003   0.000   0.000   0.300
 N2   C7 #11     C8 #12     H83      40   1   1   5     0      56.513     0.002   0.000   0.000   0.300
 N2   C9 #13     C10 #14    H101     40   1   1   5     0     -67.504     0.011   0.000   0.000   0.300
 N2   C9 #13     C10 #14    H102     40   1   1   5     0     173.078     0.010   0.000   0.000   0.300
 N2   C9 #13     C10 #14    H103     40   1   1   5     0      53.194     0.009   0.000   0.000   0.300
 C1   SI1 #2     P1 #1      C4        1  19  75   3     0    -176.411     0.000   0.000   0.000   0.000
 C1   SI1 #2     C2 #6      H21       1  19   1   5     0    -169.635     0.011   0.000   0.000   0.150
 C1   SI1 #2     C2 #6      H22       1  19   1   5     0      69.336     0.009   0.000   0.000   0.150
 C1   SI1 #2     C2 #6      H23       1  19   1   5     0     -50.247     0.010   0.000   0.000   0.150
 C1   SI1 #2     C3 #7      H31       1  19   1   5     0     167.688     0.015   0.000   0.000   0.150
 C1   SI1 #2     C3 #7      H32       1  19   1   5     0      48.424     0.013   0.000   0.000   0.150
 C1   SI1 #2     C3 #7      H33       1  19   1   5     0     -71.182     0.012   0.000   0.000   0.150
 C2   SI1 #2     P1 #1      C4        1  19  75   3     0     -59.106     0.000   0.000   0.000   0.000
 C2   SI1 #2     C1 #5      H11       1  19   1   5     0     179.412     0.000   0.000   0.000   0.150
 C2   SI1 #2     C1 #5      H12       1  19   1   5     0      59.663     0.000   0.000   0.000   0.150
 C2   SI1 #2     C1 #5      H13       1  19   1   5     0     -60.086     0.000   0.000   0.000   0.150
 C2   SI1 #2     C3 #7      H31       1  19   1   5     0      50.341     0.009   0.000   0.000   0.150
 C2   SI1 #2     C3 #7      H32       1  19   1   5     0     -68.922     0.008   0.000   0.000   0.150
 C2   SI1 #2     C3 #7      H33       1  19   1   5     0     171.472     0.007   0.000   0.000   0.150
 C3   SI1 #2     P1 #1      C4        1  19  75   3     0      66.215     0.000   0.000   0.000   0.000
 C3   SI1 #2     C1 #5      H11       1  19   1   5     0      60.106     0.000   0.000   0.000   0.150
 C3   SI1 #2     C1 #5      H12       1  19   1   5     0     -59.643     0.000   0.000   0.000   0.150
 C3   SI1 #2     C1 #5      H13       1  19   1   5     0    -179.391     0.000   0.000   0.000   0.150
 C3   SI1 #2     C2 #6      H21       1  19   1   5     0     -52.284     0.006   0.000   0.000   0.150
 C3   SI1 #2     C2 #6      H22       1  19   1   5     0    -173.314     0.005   0.000   0.000   0.150
 C3   SI1 #2     C2 #6      H23       1  19   1   5     0      67.103     0.005   0.000   0.000   0.150
 C4   N1 #3      C5 #9      H51       3  40   1   5     0      42.573     0.049   0.000   0.000   0.250
 C4   N1 #3      C5 #9      H52       3  40   1   5     0     161.553     0.054   0.000   0.000   0.250
 C4   N1 #3      C5 #9      H53       3  40   1   5     0     -78.300     0.053   0.000   0.000   0.250
 C4   N1 #3      C6 #10     H61       3  40   1   5     0     -46.005     0.032   0.000   0.000   0.250
 C4   N1 #3      C6 #10     H63       3  40   1   5     0    -164.650     0.038   0.000   0.000   0.250
 C4   N1 #3      C6 #10     H1        3  40   1   5     0      74.925     0.036   0.000   0.000   0.250
 C4   N2 #4      C7 #11     C8        3  40   1   1     0     -96.548     0.167   0.000   0.000   0.250
 C4   N2 #4      C7 #11     H71       3  40   1   5     0     140.586     0.184   0.000   0.000   0.250
 C4   N2 #4      C7 #11     H72       3  40   1   5     0      25.218     0.156   0.000   0.000   0.250
 C4   N2 #4      C9 #13     C10       3  40   1   1     0    -144.363     0.161   0.000   0.000   0.250
 C4   N2 #4      C9 #13     H91       3  40   1   5     0     -25.757     0.153   0.000   0.000   0.250
 C4   N2 #4      C9 #13     H92       3  40   1   5     0      91.724     0.136   0.000   0.000   0.250
 C5   N1 #3      C6 #10     H61       1  40   1   5     0     174.822     0.005   0.000   0.000   0.250
 C5   N1 #3      C6 #10     H63       1  40   1   5     0      56.177     0.002   0.000   0.000   0.250
 C5   N1 #3      C6 #10     H1        1  40   1   5     0     -64.248     0.003   0.000   0.000   0.250
 C6   N1 #3      C5 #9      H51       1  40   1   5     0    -178.562     0.000   0.000   0.000   0.250
 C6   N1 #3      C5 #9      H52       1  40   1   5     0     -59.583     0.000   0.000   0.000   0.250
 C6   N1 #3      C5 #9      H53       1  40   1   5     0      60.564     0.000   0.000   0.000   0.250
 C7   N2 #4      C9 #13     C10       1  40   1   1     0      63.222     0.002   0.000   0.000   0.250
 C7   N2 #4      C9 #13     H91       1  40   1   5     0    -178.172     0.001   0.000   0.000   0.250
 C7   N2 #4      C9 #13     H92       1  40   1   5     0     -60.691     0.000   0.000   0.000   0.250
 C8   C7 #11     N2 #4      C9        1   1  40   1     0      55.717     0.003   0.000   0.000   0.250
 C9   N2 #4      C7 #11     H71       1  40   1   5     0     -67.150     0.009   0.000   0.000   0.250
 C9   N2 #4      C7 #11     H72       1  40   1   5     0     177.482     0.001   0.000   0.000   0.250
 H71  C7 #11     C8 #12     H81       5   1   1   5     0      57.773    -0.773   0.284  -1.386   0.314
 H71  C7 #11     C8 #12     H82       5   1   1   5     0     -61.175    -0.853   0.284  -1.386   0.314
 H71  C7 #11     C8 #12     H83       5   1   1   5     0     179.210     0.000   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H81       5   1   1   5     0     172.367    -0.011   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H82       5   1   1   5     0      53.420    -0.658   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H83       5   1   1   5     0     -66.196    -0.953   0.284  -1.386   0.314
 H91  C9 #13     C10 #14    H101      5   1   1   5     0     172.609    -0.010   0.284  -1.386   0.314
 H91  C9 #13     C10 #14    H102      5   1   1   5     0      53.192    -0.652   0.284  -1.386   0.314
 H91  C9 #13     C10 #14    H103      5   1   1   5     0     -66.693    -0.961   0.284  -1.386   0.314
 H92  C9 #13     C10 #14    H101      5   1   1   5     0      56.817    -0.749   0.284  -1.386   0.314
 H92  C9 #13     C10 #14    H102      5   1   1   5     0     -62.601    -0.884   0.284  -1.386   0.314
 H92  C9 #13     C10 #14    H103      5   1   1   5     0     177.515    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    22.6088


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -64.061    15.926    52.961   -37.035  -102.596    22.609

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      SI1 #2      3.247    2.539    4.249   -1.710  -35.162  4.477  0.107 
 N2 #4      SI1 #2      4.493   -0.107    0.102   -0.209  -25.513  4.477  0.107 
 C2 #6      N1 #3       3.433    0.026    0.355   -0.328    6.050  3.914  0.070 
 C3 #7      N1 #3       3.567   -0.033    0.224   -0.256    5.826  3.914  0.070 
 C4 #8      C2 #6       3.769   -0.060    0.127   -0.188   -1.824  3.961  0.068 
 C4 #8      C3 #7       3.854   -0.066    0.096   -0.162   -1.784  3.961  0.068 
 C5 #9      P1 #1       3.731    0.183    0.846   -0.663  -14.499  4.393  0.115 
 C5 #9      SI1 #2      4.032   -0.022    0.409   -0.431   17.731  4.490  0.107 
 C5 #9      N2 #4       3.065    0.590    1.273   -0.683  -23.263  3.914  0.070 
 C5 #9      C2 #6       4.439   -0.048    0.014   -0.062   -2.198  3.938  0.068 
 C5 #9      C3 #7       3.636   -0.044    0.184   -0.228   -2.677  3.938  0.068 
 C6 #10     P1 #1       3.813    0.081    0.657   -0.576  -14.192  4.393  0.115 
 C6 #10     SI1 #2      4.194   -0.081    0.252   -0.334   17.053  4.490  0.107 
 C6 #10     N2 #4       2.921    1.163    2.092   -0.930  -24.390  3.914  0.070 
 C6 #10     C2 #6       3.716   -0.057    0.141   -0.198   -2.620  3.938  0.068 
 C7 #11     P1 #1       3.526    0.645    1.601   -0.956  -15.333  4.393  0.115 
 C7 #11     SI1 #2      5.367   -0.056    0.010   -0.066   13.361  4.490  0.107 
 C7 #11     N1 #3       3.258    0.190    0.650   -0.461  -21.904  3.914  0.070 
 C7 #11     C5 #9       3.390    0.068    0.428   -0.359   13.151  3.938  0.068 
 C7 #11     C6 #10      4.053   -0.065    0.047   -0.112   11.026  3.938  0.068 
 C8 #12     P1 #1       3.797    0.098    0.691   -0.593    0.000  4.393  0.115 
 C8 #12     N1 #3       4.475   -0.046    0.012   -0.058    0.000  3.914  0.070 
 C8 #12     C4 #8       3.383    0.091    0.470   -0.378    0.000  3.961  0.068 
 C9 #13     P1 #1       3.304    1.722    3.173   -1.451  -16.347  4.393  0.115 
 C9 #13     SI1 #2      5.226   -0.064    0.015   -0.079   13.717  4.490  0.107 
 C9 #13     N1 #3       3.409    0.041    0.385   -0.343  -20.947  3.914  0.070 
 C9 #13     C5 #9       4.402   -0.049    0.016   -0.065   10.162  3.938  0.068 
 C9 #13     C6 #10      3.536   -0.014    0.259   -0.274   12.617  3.938  0.068 
 C9 #13     C8 #12      3.039    0.713    1.441   -0.728    0.000  3.938  0.068 
 C10 #14    P1 #1       4.785   -0.093    0.038   -0.131    0.000  4.393  0.115 
 C10 #14    N1 #3       4.317   -0.054    0.020   -0.073    0.000  3.914  0.070 
 C10 #14    C4 #8       3.682   -0.048    0.170   -0.218    0.000  3.961  0.068 
 C10 #14    C6 #10      4.091   -0.064    0.041   -0.106    0.000  3.938  0.068 
 C10 #14    C7 #11      3.058    0.648    1.346   -0.698    0.000  3.938  0.068 
 C10 #14    C8 #12      3.680   -0.052    0.159   -0.211    0.000  3.938  0.068 
 H11 #15    P1 #1       3.457    0.116    0.369   -0.253    0.000  4.182  0.037 
 H11 #15    C3 #7       3.239   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H12 #16    P1 #1       4.303   -0.035    0.025   -0.061    0.000  4.182  0.037 
 H12 #16    C2 #6       3.227   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H12 #16    C3 #7       3.226   -0.005    0.110   -0.114    0.000  3.599  0.028 
 H13 #17    P1 #1       3.456    0.117    0.370   -0.253    0.000  4.182  0.037 
 H13 #17    C2 #6       3.239   -0.007    0.104   -0.112    0.000  3.599  0.028 
 H21 #18    P1 #1       3.729   -0.002    0.152   -0.155    0.000  4.182  0.037 
 H21 #18    N1 #3       2.866    0.161    0.405   -0.244    0.000  3.563  0.030 
 H21 #18    C3 #7       3.241   -0.007    0.104   -0.111    0.000  3.599  0.028 
 H21 #18    C4 #8       3.568   -0.027    0.035   -0.062    0.000  3.633  0.027 
 H21 #18    C5 #9       3.785   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H21 #18    C6 #10      2.915    0.134    0.354   -0.221    0.000  3.599  0.028 
 H22 #19    P1 #1       3.485    0.096    0.336   -0.240    0.000  4.182  0.037 
 H22 #19    N1 #3       3.802   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H22 #19    C1 #5       3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H22 #19    C4 #8       3.910   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H22 #19    C6 #10      3.860   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H23 #20    P1 #1       4.372   -0.034    0.021   -0.055    0.000  4.182  0.037 
 H23 #20    C1 #5       3.146    0.013    0.148   -0.135    0.000  3.599  0.028 
 H23 #20    C3 #7       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H23 #20    H12 #16     2.956   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H31 #21    P1 #1       3.748   -0.006    0.144   -0.150    0.000  4.182  0.037 
 H31 #21    N1 #3       3.038    0.042    0.210   -0.168    0.000  3.563  0.030 
 H31 #21    C2 #6       3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H31 #21    C4 #8       3.677   -0.027    0.024   -0.051    0.000  3.633  0.027 
 H31 #21    C5 #9       2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H31 #21    H21 #18     3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H32 #22    P1 #1       4.369   -0.034    0.021   -0.055    0.000  4.182  0.037 
 H32 #22    C1 #5       3.131    0.017    0.156   -0.139    0.000  3.599  0.028 
 H32 #22    C2 #6       3.358   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H32 #22    H12 #16     2.942   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H33 #23    P1 #1       3.475    0.103    0.348   -0.244    0.000  4.182  0.037 
 H33 #23    C1 #5       3.339   -0.020    0.072   -0.092    0.000  3.599  0.028 
 H33 #23    C5 #9       3.846   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H51 #24    P1 #1       3.556    0.056    0.267   -0.211    0.000  4.182  0.037 
 H51 #24    SI1 #2      3.849   -0.006    0.129   -0.135    0.000  4.290  0.033 
 H51 #24    N2 #4       3.333   -0.023    0.069   -0.092    0.000  3.563  0.030 
 H51 #24    C3 #7       3.157    0.010    0.142   -0.132    0.000  3.599  0.028 
 H51 #24    C4 #8       2.633    0.657    1.097   -0.441    0.000  3.633  0.027 
 H51 #24    C6 #10      3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H51 #24    C7 #11      3.357   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H51 #24    H31 #21     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H51 #24    H33 #23     3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H52 #25    P1 #1       4.494   -0.031    0.014   -0.046    0.000  4.182  0.037 
 H52 #25    SI1 #2      4.283   -0.033    0.034   -0.067    0.000  4.290  0.033 
 H52 #25    C3 #7       3.634   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H52 #25    C4 #8       3.331   -0.015    0.081   -0.097    0.000  3.633  0.027 
 H52 #25    C6 #10      2.680    0.481    0.860   -0.379    0.000  3.599  0.028 
 H52 #25    H31 #21     2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H53 #26    P1 #1       4.393   -0.034    0.019   -0.053    0.000  4.182  0.037 
 H53 #26    N2 #4       3.004    0.059    0.239   -0.181    0.000  3.563  0.030 
 H53 #26    C4 #8       2.878    0.193    0.442   -0.249    0.000  3.633  0.027 
 H53 #26    C6 #10      2.702    0.430    0.789   -0.359    0.000  3.599  0.028 
 H53 #26    C7 #11      3.054    0.046    0.210   -0.163    0.000  3.599  0.028 
 H61 #27    P1 #1       3.703    0.004    0.166   -0.162    0.000  4.182  0.037 
 H61 #27    SI1 #2      4.103   -0.031    0.059   -0.089    0.000  4.290  0.033 
 H61 #27    N2 #4       3.142    0.006    0.141   -0.135    0.000  3.563  0.030 
 H61 #27    C2 #6       3.365   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H61 #27    C4 #8       2.636    0.647    1.084   -0.437    0.000  3.633  0.027 
 H61 #27    C5 #9       3.380   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H61 #27    C9 #13      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H61 #27    H21 #18     2.724   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H63 #28    P1 #1       4.587   -0.029    0.011   -0.040    0.000  4.182  0.037 
 H63 #28    SI1 #2      4.477   -0.031    0.019   -0.050    0.000  4.290  0.033 
 H63 #28    C2 #6       3.722   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H63 #28    C4 #8       3.333   -0.015    0.081   -0.096    0.000  3.633  0.027 
 H63 #28    C5 #9       2.655    0.540    0.942   -0.402    0.000  3.599  0.028 
 H63 #28    H21 #18     2.719   -0.012    0.065   -0.077    0.000  2.970  0.022 
 H63 #28    H52 #25     2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H63 #28    H53 #26     3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H71 #29    P1 #1       4.535   -0.030    0.013   -0.043    0.000  4.182  0.037 
 H71 #29    N1 #3       3.825   -0.025    0.012   -0.037    0.000  3.563  0.030 
 H71 #29    C4 #8       3.280   -0.009    0.098   -0.107    0.000  3.633  0.027 
 H71 #29    C5 #9       3.814   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H71 #29    C9 #13      2.828    0.225    0.493   -0.268    0.000  3.599  0.028 
 H71 #29    C10 #14     2.787    0.280    0.574   -0.294    0.000  3.599  0.028 
 H72 #30    P1 #1       3.613    0.032    0.222   -0.190    0.000  4.182  0.037 
 H72 #30    N1 #3       3.079    0.026    0.179   -0.154    0.000  3.563  0.030 
 H72 #30    C4 #8       2.571    0.860    1.372   -0.512    0.000  3.633  0.027 
 H72 #30    C5 #9       2.787    0.280    0.574   -0.294    0.000  3.599  0.028 
 H72 #30    C9 #13      3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H72 #30    H51 #24     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H72 #30    H53 #26     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H81 #31    P1 #1       4.282   -0.036    0.027   -0.063    0.000  4.182  0.037 
 H81 #31    N2 #4       2.843    0.184    0.441   -0.257    0.000  3.563  0.030 
 H81 #31    C4 #8       3.908   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H81 #31    C9 #13      2.807    0.252    0.533   -0.281    0.000  3.599  0.028 
 H81 #31    C10 #14     3.237   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H81 #31    H71 #29     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H81 #31    H72 #30     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H82 #32    N2 #4       3.445   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H82 #32    H71 #29     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H82 #32    H72 #30     2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H83 #33    P1 #1       3.161    0.515    0.965   -0.450    0.000  4.182  0.037 
 H83 #33    N2 #4       2.783    0.261    0.556   -0.295    0.000  3.563  0.030 
 H83 #33    C4 #8       3.244   -0.002    0.112   -0.115    0.000  3.633  0.027 
 H83 #33    C9 #13      3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H83 #33    H71 #29     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H83 #33    H72 #30     2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H91 #34    P1 #1       3.243    0.358    0.739   -0.381    0.000  4.182  0.037 
 H91 #34    N1 #3       3.333   -0.023    0.069   -0.092    0.000  3.563  0.030 
 H91 #34    C4 #8       2.554    0.926    1.460   -0.534    0.000  3.633  0.027 
 H91 #34    C6 #10      3.192    0.002    0.124   -0.123    0.000  3.599  0.028 
 H91 #34    C7 #11      3.436   -0.026    0.051   -0.076    0.000  3.599  0.028 
 H91 #34    H61 #27     2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H92 #35    P1 #1       3.332    0.234    0.554   -0.321    0.000  4.182  0.037 
 H92 #35    C4 #8       3.001    0.089    0.279   -0.190    0.000  3.633  0.027 
 H92 #35    C7 #11      2.809    0.249    0.528   -0.280    0.000  3.599  0.028 
 H92 #35    C8 #12      2.744    0.349    0.675   -0.325    0.000  3.599  0.028 
 H92 #35    H81 #31     2.276    0.250    0.492   -0.242    0.000  2.970  0.022 
 H92 #35    H83 #33     2.883   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H101 #36   N2 #4       2.818    0.214    0.486   -0.272    0.000  3.563  0.030 
 H101 #36   C7 #11      2.836    0.214    0.477   -0.263    0.000  3.599  0.028 
 H101 #36   C8 #12      3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H101 #36   H71 #29     2.321    0.187    0.400   -0.213    0.000  2.970  0.022 
 H101 #36   H81 #31     2.708   -0.010    0.068   -0.079    0.000  2.970  0.022 
 H101 #36   H91 #34     3.051   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H101 #36   H92 #35     2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H102 #37   N2 #4       3.420   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H102 #37   H91 #34     2.410    0.099    0.267   -0.168    0.000  2.970  0.022 
 H102 #37   H92 #35     2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H103 #38   N2 #4       2.701    0.402    0.760   -0.358    0.000  3.563  0.030 
 H103 #38   C4 #8       3.763   -0.026    0.017   -0.044    0.000  3.633  0.027 
 H103 #38   C6 #10      3.540   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H103 #38   C7 #11      3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H103 #38   H71 #29     2.915   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H103 #38   H91 #34     2.513    0.038    0.166   -0.128    0.000  2.970  0.022 
 H103 #38   H92 #35     3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H1 #39     P1 #1       4.437   -0.033    0.017   -0.050    0.000  4.182  0.037 
 H1 #39     N2 #4       2.814    0.220    0.495   -0.275    0.000  3.563  0.030 
 H1 #39     C4 #8       2.846    0.230    0.498   -0.267    0.000  3.633  0.027 
 H1 #39     C5 #9       2.734    0.368    0.700   -0.333    0.000  3.599  0.028 
 H1 #39     C7 #11      3.778   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H1 #39     C9 #13      3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H1 #39     C10 #14     3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H1 #39     H52 #25     3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H1 #39     H53 #26     2.552    0.024    0.139   -0.116    0.000  2.970  0.022 
 H1 #39     H103 #38    2.726   -0.012    0.063   -0.075    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARXID

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    N1 #2        10    N2 #3        40    C1 #4         3
 C2 #5         2    C3 #6         2    C4 #7         1    C5 #8         1
 C11 #9       37    C21 #10      37    C31 #11      37    C41 #12      37
 C51 #13      37    C61 #14      37    H2 #15        5    H14 #16       5
 H24 #17       5    H34 #18       5    H15 #19       5    H25 #20       5
 H35 #21       5    H21 #22       5    H31 #23       5    H41 #24       5
 H51 #25       5    H61 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    N1 #2       NC=S   N2 #3       NC=C   C1 #4       C=SN
 C2 #5       C=C    C3 #6       C=C    C4 #7       CR     C5 #8       CR  
 C11 #9      CB     C21 #10     CB     C31 #11     CB     C41 #12     CB  
 C51 #13     CB     C61 #14     CB     H2 #15      HC     H14 #16     HC  
 H24 #17     HC     H34 #18     HC     H15 #19     HC     H25 #20     HC  
 H35 #21     HC     H21 #22     HC     H31 #23     HC     H41 #24     HC  
 H51 #25     HC     H61 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    N1 #2     -0.157    N2 #3     -0.489    C1 #4      0.426
 C2 #5     -0.136    C3 #6     -0.038    C4 #7      0.138    C5 #8      0.369
 C11 #9     0.117    C21 #10   -0.150    C31 #11   -0.150    C41 #12   -0.150
 C51 #13   -0.150    C61 #14   -0.150    H2 #15     0.150    H14 #16    0.000
 H24 #17    0.000    H34 #18    0.000    H15 #19    0.000    H25 #20    0.000
 H35 #21    0.000    H21 #22    0.150    H31 #23    0.150    H41 #24    0.150
 H51 #25    0.150    H61 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C11 #9     0.000    C21 #10    0.000    C31 #11    0.000    C41 #12    0.000
 C51 #13    0.000    C61 #14    0.000    H2 #15     0.000    H14 #16    0.000
 H24 #17    0.000    H34 #18    0.000    H15 #19    0.000    H25 #20    0.000
 H35 #21    0.000    H21 #22    0.000    H31 #23    0.000    H41 #24    0.000
 H51 #25    0.000    H61 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.08694
 
 Bond Stretching          3.65753
 Angle Bending           15.21358
 Out-of-Plane Bending    -1.36215
 Stretch-Bend            -0.18728
 Bond Torsion
     Rotatable Bonds      7.48072
     Ring Bonds           6.80549
     Total Torsion       14.28621
 Nonbonded
     vdW Repulsion       55.26282
     vdW Attraction     -29.39970
     Net vdW             25.86312
 Electrostatic            8.61592
 
     RMS gradient =  1.83E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         16    3     0      1.672    1.665    0.007     0.014     4.735
 N1 #2      N2 #3         10   40     0      1.432    1.382    0.050     0.619     3.841
 N1 #2      C1 #4         10    3     0      1.413    1.369    0.044     0.747     5.829
 N1 #2      C11 #9        10   37     0      1.424    1.395    0.029     0.319     5.482
 N2 #3      C3 #6         40    2     0      1.394    1.370    0.024     0.249     6.110
 N2 #3      C5 #8         40    1     0      1.470    1.446    0.024     0.198     4.922
 C1 #4      C2 #5          3    2     1      1.487    1.468    0.019     0.115     4.565
 C2 #5      C3 #6          2    2     0      1.338    1.333    0.005     0.016     9.505
 C2 #5      H2 #15         2    5     0      1.076    1.083   -0.007     0.020     5.170
 C3 #6      C4 #7          2    1     0      1.492    1.482    0.010     0.030     4.539
 C4 #7      H14 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      H24 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #7      H34 #18        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H15 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H25 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #8      H35 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #9     C21 #10       37   37     0      1.404    1.374    0.030     0.346     5.573
 C11 #9     C61 #14       37   37     0      1.400    1.374    0.026     0.257     5.573
 C21 #10    C31 #11       37   37     0      1.398    1.374    0.024     0.219     5.573
 C21 #10    H21 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C31 #11    C41 #12       37   37     0      1.392    1.374    0.018     0.120     5.573
 C31 #11    H31 #23       37    5     0      1.087    1.084    0.003     0.003     5.306
 C41 #12    C51 #13       37   37     0      1.392    1.374    0.018     0.127     5.573
 C41 #12    H41 #24       37    5     0      1.087    1.084    0.003     0.003     5.306
 C51 #13    C61 #14       37   37     0      1.399    1.374    0.025     0.238     5.573
 C51 #13    H51 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C61 #14    H61 #26       37    5     0      1.086    1.084    0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     3.6575


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C1    40   10    3    0     108.128    113.680     -5.552      0.854      1.216
 N2   N1 #2      C11   40   10   37    0     119.155    112.412      6.743      1.170      1.232
 C1   N1 #2      C11    3   10   37    0     126.686    118.596      8.090      1.385      1.023
 N1   N2 #3      C3    10   40    2    0     106.256    117.260    -11.004      3.265      1.142
 N1   N2 #3      C5    10   40    1    0     114.019    111.320      2.699      0.193      1.232
 C3   N2 #3      C5     2   40    1    0     119.171    118.873      0.298      0.002      0.998
 S1   C1 #4      N1    16    3   10    0     130.809    123.150      7.659      1.223      1.005
 S1   C1 #4      C2    16    3    2    1     122.819    124.850     -2.031      0.081      0.881
 N1   C1 #4      C2    10    3    2    1     106.313    111.721     -5.408      0.693      1.042
 C1   C2 #5      C3     3    2    2    1     106.297    111.297     -5.000      0.309      0.545
 C1   C2 #5      H2     3    2    5    1     125.088    117.291      7.797      0.614      0.487
 C3   C2 #5      H2     2    2    5    0     128.609    121.004      7.605      0.642      0.535
 N2   C3 #6      C2    40    2    2    0     112.950    126.830    -13.880      3.581      0.773
 N2   C3 #6      C4    40    2    1    0     121.955    118.515      3.440      0.249      0.982
 C2   C3 #6      C4     2    2    1    0     125.094    122.141      2.953      0.126      0.672
 C3   C4 #7      H14    2    1    5    0     110.393    110.292      0.101      0.000      0.632
 C3   C4 #7      H24    2    1    5    0     110.805    110.292      0.513      0.004      0.632
 C3   C4 #7      H34    2    1    5    0     111.497    110.292      1.205      0.020      0.632
 H14  C4 #7      H24    5    1    5    0     108.585    108.836     -0.251      0.001      0.516
 H14  C4 #7      H34    5    1    5    0     107.710    108.836     -1.126      0.014      0.516
 H24  C4 #7      H34    5    1    5    0     107.729    108.836     -1.107      0.014      0.516
 N2   C5 #8      H15   40    1    5    0     110.307    109.870      0.437      0.003      0.719
 N2   C5 #8      H25   40    1    5    0     111.874    109.870      2.004      0.062      0.719
 N2   C5 #8      H35   40    1    5    0     110.775    109.870      0.905      0.013      0.719
 H15  C5 #8      H25    5    1    5    0     106.922    108.836     -1.914      0.042      0.516
 H15  C5 #8      H35    5    1    5    0     108.616    108.836     -0.220      0.001      0.516
 H25  C5 #8      H35    5    1    5    0     108.208    108.836     -0.628      0.004      0.516
 N1   C11 #9     C21   10   37   37    0     120.707    117.918      2.789      0.171      1.025
 N1   C11 #9     C61   10   37   37    0     121.186    117.918      3.268      0.234      1.025
 C21  C11 #9     C61   37   37   37    0     118.079    119.977     -1.898      0.054      0.669
 C11  C21 #10    C31   37   37   37    0     121.091    119.977      1.114      0.018      0.669
 C11  C21 #10    H21   37   37    5    0     120.325    120.571     -0.246      0.001      0.563
 C31  C21 #10    H21   37   37    5    0     118.554    120.571     -2.017      0.051      0.563
 C21  C31 #11    C41   37   37   37    0     119.980    119.977      0.003      0.000      0.669
 C21  C31 #11    H31   37   37    5    0     119.914    120.571     -0.657      0.005      0.563
 C41  C31 #11    H31   37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C31  C41 #12    C51   37   37   37    0     119.726    119.977     -0.251      0.001      0.669
 C31  C41 #12    H41   37   37    5    0     120.170    120.571     -0.401      0.002      0.563
 C51  C41 #12    H41   37   37    5    0     120.104    120.571     -0.467      0.003      0.563
 C41  C51 #13    C61   37   37   37    0     120.183    119.977      0.206      0.001      0.669
 C41  C51 #13    H51   37   37    5    0     120.062    120.571     -0.509      0.003      0.563
 C61  C51 #13    H51   37   37    5    0     119.755    120.571     -0.816      0.008      0.563
 C11  C61 #14    C51   37   37   37    0     120.932    119.977      0.955      0.013      0.669
 C11  C61 #14    H61   37   37    5    0     120.968    120.571      0.397      0.002      0.563
 C51  C61 #14    H61   37   37    5    0     118.061    120.571     -2.510      0.079      0.563

     TOTAL ANGLE STRAIN ENERGY =    15.2136


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C1    40   10    3    0     108.128     -5.552      0.050     -0.208      0.300
 C1   N1 #2      N2     3   10   40    0     108.128     -5.552      0.044     -0.184      0.300
 N2   N1 #2      C11   40   10   37    0     119.155      6.743      0.050      0.253      0.300
 C11  N1 #2      N2    37   10   40    0     119.155      6.743      0.029      0.149      0.300
 C1   N1 #2      C11    3   10   37    0     126.686      8.090      0.044      0.269      0.300
 C11  N1 #2      C1    37   10    3    0     126.686      8.090      0.029      0.179      0.300
 N1   N2 #3      C3    10   40    2    0     106.256    -11.004      0.050     -0.412      0.300
 C3   N2 #3      N1     2   40   10    0     106.256    -11.004      0.024     -0.202      0.300
 N1   N2 #3      C5    10   40    1    0     114.019      2.699      0.050      0.101      0.300
 C5   N2 #3      N1     1   40   10    0     114.019      2.699      0.024      0.049      0.300
 C3   N2 #3      C5     2   40    1    0     119.171      0.298      0.024      0.005      0.300
 C5   N2 #3      C3     1   40    2    0     119.171      0.298      0.024      0.005      0.300
 S1   C1 #4      N1    16    3   10    0     130.809      7.659      0.007      0.063      0.500
 N1   C1 #4      S1    10    3   16    0     130.809      7.659      0.044      0.254      0.300
 S1   C1 #4      C2    16    3    2    1     122.819     -2.031      0.007     -0.017      0.500
 C2   C1 #4      S1     2    3   16    1     122.819     -2.031      0.019     -0.029      0.300
 N1   C1 #4      C2    10    3    2    1     106.313     -5.408      0.044     -0.359      0.600
 C2   C1 #4      N1     2    3   10    1     106.313     -5.408      0.019     -0.077      0.298
 C1   C2 #5      C3     3    2    2    2     106.297     -5.000      0.019     -0.027      0.112
 C3   C2 #5      C1     2    2    3    2     106.297     -5.000      0.005     -0.010      0.155
 C1   C2 #5      H2     3    2    5    1     125.088      7.797      0.019      0.098      0.264
 H2   C2 #5      C1     5    2    3    1     125.088      7.797     -0.007     -0.022      0.156
 C3   C2 #5      H2     2    2    5    0     128.609      7.605      0.005      0.019      0.207
 H2   C2 #5      C3     5    2    2    0     128.609      7.605     -0.007     -0.022      0.157
 N2   C3 #6      C2    40    2    2    0     112.950    -13.880      0.024     -0.331      0.390
 C2   C3 #6      N2     2    2   40    0     112.950    -13.880      0.005     -0.049      0.289
 N2   C3 #6      C4    40    2    1    0     121.955      3.440      0.024      0.063      0.300
 C4   C3 #6      N2     1    2   40    0     121.955      3.440      0.010      0.025      0.300
 C2   C3 #6      C4     2    2    1    0     125.094      2.953      0.005      0.008      0.207
 C4   C3 #6      C2     1    2    2    0     125.094      2.953      0.010      0.015      0.203
 C3   C4 #7      H14    2    1    5    0     110.393      0.101      0.010      0.001      0.234
 H14  C4 #7      C3     5    1    2    0     110.393      0.101      0.002      0.000      0.088
 C3   C4 #7      H24    2    1    5    0     110.805      0.513      0.010      0.003      0.234
 H24  C4 #7      C3     5    1    2    0     110.805      0.513      0.001      0.000      0.088
 C3   C4 #7      H34    2    1    5    0     111.497      1.205      0.010      0.007      0.234
 H34  C4 #7      C3     5    1    2    0     111.497      1.205      0.002      0.001      0.088
 H14  C4 #7      H24    5    1    5    0     108.585     -0.251      0.002      0.000      0.115
 H24  C4 #7      H14    5    1    5    0     108.585     -0.251      0.001      0.000      0.115
 H14  C4 #7      H34    5    1    5    0     107.710     -1.126      0.002     -0.001      0.115
 H34  C4 #7      H14    5    1    5    0     107.710     -1.126      0.002     -0.001      0.115
 H24  C4 #7      H34    5    1    5    0     107.729     -1.107      0.001      0.000      0.115
 H34  C4 #7      H24    5    1    5    0     107.729     -1.107      0.002     -0.001      0.115
 N2   C5 #8      H15   40    1    5    0     110.307      0.437      0.024      0.009      0.335
 H15  C5 #8      N2     5    1   40    0     110.307      0.437      0.002      0.000      0.023
 N2   C5 #8      H25   40    1    5    0     111.874      2.004      0.024      0.041      0.335
 H25  C5 #8      N2     5    1   40    0     111.874      2.004      0.001      0.000      0.023
 N2   C5 #8      H35   40    1    5    0     110.775      0.905      0.024      0.018      0.335
 H35  C5 #8      N2     5    1   40    0     110.775      0.905      0.003      0.000      0.023
 H15  C5 #8      H25    5    1    5    0     106.922     -1.914      0.002     -0.001      0.115
 H25  C5 #8      H15    5    1    5    0     106.922     -1.914      0.001     -0.001      0.115
 H15  C5 #8      H35    5    1    5    0     108.616     -0.220      0.002      0.000      0.115
 H35  C5 #8      H15    5    1    5    0     108.616     -0.220      0.003      0.000      0.115
 H25  C5 #8      H35    5    1    5    0     108.208     -0.628      0.001      0.000      0.115
 H35  C5 #8      H25    5    1    5    0     108.208     -0.628      0.003     -0.001      0.115
 N1   C11 #9     C21   10   37   37    0     120.707      2.789      0.029      0.062      0.300
 C21  C11 #9     N1    37   37   10    0     120.707      2.789      0.030      0.064      0.300
 N1   C11 #9     C61   10   37   37    0     121.186      3.268      0.029      0.072      0.300
 C61  C11 #9     N1    37   37   10    0     121.186      3.268      0.026      0.064      0.300
 C21  C11 #9     C61   37   37   37    0     118.079     -1.898      0.030      0.059     -0.411
 C61  C11 #9     C21   37   37   37    0     118.079     -1.898      0.026      0.051     -0.411
 C11  C21 #10    C31   37   37   37    0     121.091      1.114      0.030     -0.035     -0.411
 C31  C21 #10    C11   37   37   37    0     121.091      1.114      0.024     -0.028     -0.411
 C11  C21 #10    H21   37   37    5    0     120.325     -0.246      0.030     -0.005      0.250
 H21  C21 #10    C11    5   37   37    0     120.325     -0.246      0.003     -0.001      0.279
 C31  C21 #10    H21   37   37    5    0     118.554     -2.017      0.024     -0.030      0.250
 H21  C21 #10    C31    5   37   37    0     118.554     -2.017      0.003     -0.004      0.279
 C21  C31 #11    C41   37   37   37    0     119.980      0.003      0.024      0.000     -0.411
 C41  C31 #11    C21   37   37   37    0     119.980      0.003      0.018      0.000     -0.411
 C21  C31 #11    H31   37   37    5    0     119.914     -0.657      0.024     -0.010      0.250
 H31  C31 #11    C21    5   37   37    0     119.914     -0.657      0.003     -0.001      0.279
 C41  C31 #11    H31   37   37    5    0     120.105     -0.466      0.018     -0.005      0.250
 H31  C31 #11    C41    5   37   37    0     120.105     -0.466      0.003     -0.001      0.279
 C31  C41 #12    C51   37   37   37    0     119.726     -0.251      0.018      0.005     -0.411
 C51  C41 #12    C31   37   37   37    0     119.726     -0.251      0.018      0.005     -0.411
 C31  C41 #12    H41   37   37    5    0     120.170     -0.401      0.018     -0.004      0.250
 H41  C41 #12    C31    5   37   37    0     120.170     -0.401      0.003     -0.001      0.279
 C51  C41 #12    H41   37   37    5    0     120.104     -0.467      0.018     -0.005      0.250
 H41  C41 #12    C51    5   37   37    0     120.104     -0.467      0.003     -0.001      0.279
 C41  C51 #13    C61   37   37   37    0     120.183      0.206      0.018     -0.004     -0.411
 C61  C51 #13    C41   37   37   37    0     120.183      0.206      0.025     -0.005     -0.411
 C41  C51 #13    H51   37   37    5    0     120.062     -0.509      0.018     -0.006      0.250
 H51  C51 #13    C41    5   37   37    0     120.062     -0.509      0.003     -0.001      0.279
 C61  C51 #13    H51   37   37    5    0     119.755     -0.816      0.025     -0.013      0.250
 H51  C51 #13    C61    5   37   37    0     119.755     -0.816      0.003     -0.002      0.279
 C11  C61 #14    C51   37   37   37    0     120.932      0.955      0.026     -0.026     -0.411
 C51  C61 #14    C11   37   37   37    0     120.932      0.955      0.025     -0.025     -0.411
 C11  C61 #14    H61   37   37    5    0     120.968      0.397      0.026      0.006      0.250
 H61  C61 #14    C11    5   37   37    0     120.968      0.397      0.002      0.001      0.279
 C51  C61 #14    H61   37   37    5    0     118.061     -2.510      0.025     -0.039      0.250
 H61  C61 #14    C51    5   37   37    0     118.061     -2.510      0.002     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1873


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   C11 #9        40 10  3 37        22.099      -0.214     -0.020
 N2   N1   C11  C1 #4         40 10 37  3       -24.167      -0.256     -0.020
 C1   N1   C11  N2 #3          3 10 37 40        26.477      -0.307     -0.020
 N1   N2   C3   C5 #8         10 40  2  1        41.666      -0.190     -0.005
 N1   N2   C5   C3 #6         10 40  1  2       -44.324      -0.215     -0.005
 C3   N2   C5   N1 #2          2 40  1 10        46.963      -0.242     -0.005
 S1   C1   N1   C2 #5         16  3 10  2         2.659       0.020      0.130
 S1   C1   C2   N1 #2         16  3  2 10        -2.394       0.016      0.130
 N1   C1   C2   S1 #1         10  3  2 16         2.096       0.013      0.130
 C1   C2   C3   H2 #15         3  2  2  5         0.691       0.000      0.012
 C1   C2   H2   C3 #6          3  2  5  2        -0.810       0.000      0.012
 C3   C2   H2   C1 #4          2  2  5  3         0.848       0.000      0.012
 N2   C3   C2   C4 #7         40  2  2  1         0.308       0.000      0.020
 N2   C3   C4   C2 #5         40  2  1  2        -0.334       0.000      0.020
 C2   C3   C4   N2 #3          2  2  1 40         0.347       0.000      0.020
 N1   C11  C21  C61 #14       10 37 37 37         1.664       0.002      0.035
 N1   C11  C61  C21 #10       10 37 37 37        -1.672       0.002      0.035
 C21  C11  C61  N1 #2         37 37 37 10         1.621       0.002      0.035
 C11  C21  C31  H21 #22       37 37 37  5         1.726       0.001      0.015
 C11  C21  H21  C31 #11       37 37  5 37        -1.712       0.001      0.015
 C31  C21  H21  C11 #9        37 37  5 37         1.683       0.001      0.015
 C21  C31  C41  H31 #23       37 37 37  5         0.391       0.000      0.015
 C21  C31  H31  C41 #12       37 37  5 37        -0.391       0.000      0.015
 C41  C31  H31  C21 #10       37 37  5 37         0.392       0.000      0.015
 C31  C41  C51  H41 #24       37 37 37  5         0.000       0.000      0.015
 C31  C41  H41  C51 #13       37 37  5 37         0.000       0.000      0.015
 C51  C41  H41  C31 #11       37 37  5 37         0.000       0.000      0.015
 C41  C51  C61  H51 #25       37 37 37  5        -0.278       0.000      0.015
 C41  C51  H51  C61 #14       37 37  5 37         0.278       0.000      0.015
 C61  C51  H51  C41 #12       37 37  5 37        -0.277       0.000      0.015
 C11  C61  C51  H61 #26       37 37 37  5         1.974       0.001      0.015
 C11  C61  H61  C51 #13       37 37  5 37        -1.975       0.001      0.015
 C51  C61  H61  C11 #9        37 37  5 37         1.919       0.001      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.3621


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      N1 #2      N2       16   3  10  40     0    -174.810     0.049   0.000   6.000   0.000
 S1   C1 #4      N1 #2      C11      16   3  10  37     0     -22.788     0.900   0.000   6.000   0.000
 S1   C1 #4      C2 #5      C3       16   3   2   2     1     175.716     0.014   0.000   2.500   0.000
 S1   C1 #4      C2 #5      H2       16   3   2   5     1      -3.440     0.009   0.000   2.500   0.000
 N1   N2 #3      C3 #6      C2       10  40   2   2     0       1.041     0.001   0.000   3.700   0.000
 N1   N2 #3      C3 #6      C4       10  40   2   1     0    -178.596     0.002   0.000   3.700   0.000
 N1   N2 #3      C5 #8      H15      10  40   1   5     0    -172.391     0.010   0.000   0.000   0.250
 N1   N2 #3      C5 #8      H25      10  40   1   5     0     -53.510     0.007   0.000   0.000   0.250
 N1   N2 #3      C5 #8      H35      10  40   1   5     0      67.315     0.009   0.000   0.000   0.250
 N1   C1 #4      C2 #5      C3       10   3   2   2     1      -1.789     0.476   0.095   1.583   0.380
 N1   C1 #4      C2 #5      H2       10   3   2   5     1     179.055     0.001   0.000   1.395   0.227
 N1   C11 #9     C21 #10    C31      10  37  37  37     0    -179.170     0.001   0.000   7.000   0.000
 N1   C11 #9     C21 #10    H21      10  37  37   5     0       2.829     0.017   0.000   7.000   0.000
 N1   C11 #9     C61 #14    C51      10  37  37  37     0     179.068     0.002   0.000   7.000   0.000
 N1   C11 #9     C61 #14    H61      10  37  37   5     0       1.370     0.004   0.000   7.000   0.000
 N2   N1 #2      C1 #4      C2       40  10   3   2     2       2.420     0.011   0.000   6.000   0.000
 N2   N1 #2      C11 #9     C21      40  10  37  37     0      19.872     0.693   0.000   6.000   0.000
 N2   N1 #2      C11 #9     C61      40  10  37  37     0    -158.183     0.829   0.000   6.000   0.000
 N2   C3 #6      C2 #5      C1       40   2   2   3     0       0.454     0.001   0.000  12.000   0.000
 N2   C3 #6      C2 #5      H2       40   2   2   5     0     179.570     0.001   0.000  12.000   0.000
 N2   C3 #6      C4 #7      H14      40   2   1   5     0     -54.243     0.000   0.000   0.000   0.000
 N2   C3 #6      C4 #7      H24      40   2   1   5     0      66.088     0.000   0.000   0.000   0.000
 N2   C3 #6      C4 #7      H34      40   2   1   5     0    -173.927     0.000   0.000   0.000   0.000
 C1   N1 #2      N2 #3      C3        3  10  40   2     0      -2.168     0.000   0.000   0.000   0.000
 C1   N1 #2      N2 #3      C5        3  10  40   1     0    -135.465     0.000   0.000   0.000   0.000
 C1   N1 #2      C11 #9     C21       3  10  37  37     0    -129.429     3.580   0.000   6.000   0.000
 C1   N1 #2      C11 #9     C61       3  10  37  37     0      52.516     3.778   0.000   6.000   0.000
 C1   C2 #5      C3 #6      C4        3   2   2   1     0    -179.922     0.000   0.000  12.000   0.000
 C2   C1 #4      N1 #2      C11       2   3  10  37     2     154.442     1.117   0.000   6.000   0.000
 C2   C3 #6      N2 #3      C5        2   2  40   1     0     131.458     2.078   0.000   3.700   0.000
 C2   C3 #6      C4 #7      H14       2   2   1   5     0     126.166    -0.686   0.501  -0.410  -0.535
 C2   C3 #6      C4 #7      H24       2   2   1   5     0    -113.503    -0.714   0.501  -0.410  -0.535
 C2   C3 #6      C4 #7      H34       2   2   1   5     0       6.482    -0.026   0.501  -0.410  -0.535
 C3   N2 #3      N1 #2      C11       2  40  10  37     0    -156.651     0.000   0.000   0.000   0.000
 C3   N2 #3      C5 #8      H15       2  40   1   5     0      60.758     0.000   0.000   0.000   0.250
 C3   N2 #3      C5 #8      H25       2  40   1   5     0     179.639     0.000   0.000   0.000   0.250
 C3   N2 #3      C5 #8      H35       2  40   1   5     0     -59.535     0.000   0.000   0.000   0.250
 C4   C3 #6      N2 #3      C5        1   2  40   1     0     -48.179     2.055   0.000   3.700   0.000
 C4   C3 #6      C2 #5      H2        1   2   2   5     0      -0.806     0.002   0.000  12.000   0.000
 C5   N2 #3      N1 #2      C11       1  40  10  37     0      70.052     0.000   0.000   0.000   0.000
 C11  C21 #10    C31 #11    C41      37  37  37  37     0       0.497     0.001   0.000   7.000   0.000
 C11  C21 #10    C31 #11    H31      37  37  37   5     0    -179.052     0.002   0.000   7.000   0.000
 C11  C61 #14    C51 #13    C41      37  37  37  37     0      -0.314     0.000   0.000   7.000   0.000
 C11  C61 #14    C51 #13    H51      37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C21  C11 #9     C61 #14    C51      37  37  37  37     0       0.963     0.002   0.000   7.000   0.000
 C21  C11 #9     C61 #14    H61      37  37  37   5     0    -176.735     0.023   0.000   7.000   0.000
 C21  C31 #11    C41 #12    C51      37  37  37  37     0       0.181     0.000   0.000   7.000   0.000
 C21  C31 #11    C41 #12    H41      37  37  37   5     0    -179.875     0.000   0.000   7.000   0.000
 C31  C21 #10    C11 #9     C61      37  37  37  37     0      -1.056     0.002   0.000   7.000   0.000
 C31  C41 #12    C51 #13    C61      37  37  37  37     0      -0.272     0.000   0.000   7.000   0.000
 C31  C41 #12    C51 #13    H51      37  37  37   5     0     179.406     0.001   0.000   7.000   0.000
 C41  C31 #11    C21 #10    H21      37  37  37   5     0     178.532     0.005   0.000   7.000   0.000
 C41  C51 #13    C61 #14    H61      37  37  37   5     0     177.449     0.014   0.000   7.000   0.000
 C51  C41 #12    C31 #11    H31      37  37  37   5     0     179.729     0.000   0.000   7.000   0.000
 C61  C11 #9     C21 #10    H21      37  37  37   5     0    -179.056     0.002   0.000   7.000   0.000
 C61  C51 #13    C41 #12    H41      37  37  37   5     0     179.784     0.000   0.000   7.000   0.000
 H21  C21 #10    C31 #11    H31       5  37  37   5     0      -1.017     0.002   0.000   7.000   0.000
 H31  C31 #11    C41 #12    H41       5  37  37   5     0      -0.327     0.000   0.000   7.000   0.000
 H41  C41 #12    C51 #13    H51       5  37  37   5     0      -0.538     0.001   0.000   7.000   0.000
 H51  C51 #13    C61 #14    H61       5  37  37   5     0      -2.230     0.011   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    14.2862


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    41.960    25.863    55.263   -29.400     8.616     7.481

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      S1 #1       3.948   -0.044    0.408   -0.452   11.577  4.358  0.119 
 C3 #6      S1 #1       3.858    0.105    0.760   -0.656    0.925  4.459  0.128 
 C4 #7      S1 #1       5.245   -0.061    0.011   -0.071   -3.294  4.372  0.118 
 C4 #7      N1 #2       3.695   -0.059    0.145   -0.204   -1.443  3.914  0.070 
 C4 #7      C1 #4       3.720   -0.055    0.150   -0.204    3.886  3.961  0.068 
 C5 #8      S1 #1       5.085   -0.071    0.016   -0.088   -9.071  4.372  0.118 
 C5 #8      C1 #4       3.504    0.009    0.310   -0.301   11.008  3.961  0.068 
 C5 #8      C2 #5       3.492    0.080    0.444   -0.364   -3.520  4.075  0.067 
 C5 #8      C4 #7       3.082    0.577    1.242   -0.665    4.057  3.938  0.068 
 C11 #9     S1 #1       3.392    1.644    3.147   -1.503   -3.217  4.459  0.128 
 C11 #9     C2 #5       3.671    0.029    0.351   -0.323   -1.062  4.193  0.068 
 C11 #9     C3 #6       3.567    0.103    0.491   -0.388   -0.308  4.193  0.068 
 C11 #9     C5 #8       3.103    0.843    1.620   -0.777    3.411  4.075  0.067 
 C21 #10    S1 #1       4.625   -0.121    0.080   -0.201    4.049  4.459  0.128 
 C21 #10    N2 #3       2.871    2.122    3.386   -1.264    6.256  4.055  0.068 
 C21 #10    C1 #4       3.660   -0.007    0.271   -0.278   -4.286  4.095  0.067 
 C21 #10    C2 #5       4.523   -0.057    0.025   -0.082    1.477  4.193  0.068 
 C21 #10    C3 #6       4.107   -0.067    0.088   -0.155    0.458  4.193  0.068 
 C21 #10    C5 #8       3.316    0.291    0.799   -0.508   -5.463  4.075  0.067 
 C31 #11    N1 #2       3.743   -0.043    0.186   -0.229    1.547  4.055  0.068 
 C31 #11    N2 #3       4.256   -0.063    0.036   -0.099    5.657  4.055  0.068 
 C31 #11    C5 #8       4.529   -0.050    0.017   -0.067   -4.015  4.075  0.067 
 C41 #12    N1 #2       4.243   -0.063    0.038   -0.101    1.822  4.055  0.068 
 C41 #12    C11 #9      2.819    3.646    5.401   -1.755   -1.524  4.193  0.068 
 C51 #13    S1 #1       4.593   -0.123    0.087   -0.211    4.077  4.459  0.128 
 C51 #13    N1 #2       3.743   -0.043    0.186   -0.229    1.546  4.055  0.068 
 C51 #13    C1 #4       4.515   -0.052    0.019   -0.070   -4.644  4.095  0.067 
 C51 #13    C21 #10     2.780    4.162    6.075   -1.913    1.980  4.193  0.068 
 C61 #14    S1 #1       3.387    1.681    3.200   -1.519    5.508  4.459  0.128 
 C61 #14    N2 #3       3.726   -0.040    0.196   -0.236    4.839  4.055  0.068 
 C61 #14    C1 #4       3.167    0.682    1.391   -0.709   -4.943  4.095  0.067 
 C61 #14    C2 #5       4.553   -0.056    0.023   -0.079    1.467  4.193  0.068 
 C61 #14    C3 #6       4.719   -0.048    0.015   -0.062    0.399  4.193  0.068 
 C61 #14    C5 #8       4.222   -0.063    0.042   -0.105   -4.304  4.075  0.067 
 C61 #14    C31 #11     2.785    4.089    5.981   -1.891    1.976  4.193  0.068 
 H2 #15     S1 #1       3.057    0.764    1.320   -0.557   -4.568  4.159  0.038 
 H2 #15     N1 #2       3.356   -0.025    0.063   -0.088   -1.722  3.563  0.030 
 H2 #15     N2 #3       3.321   -0.022    0.072   -0.094   -5.420  3.563  0.030 
 H2 #15     C4 #7       2.892    0.154    0.387   -0.232    1.755  3.599  0.028 
 H14 #16    N2 #3       2.802    0.234    0.517   -0.282    0.000  3.563  0.030 
 H14 #16    C2 #5       3.250    0.030    0.164   -0.134    0.000  3.793  0.025 
 H14 #16    C5 #8       3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H24 #17    N2 #3       2.885    0.143    0.377   -0.234    0.000  3.563  0.030 
 H24 #17    C2 #5       3.187    0.053    0.205   -0.152    0.000  3.793  0.025 
 H24 #17    C5 #8       2.917    0.132    0.352   -0.220    0.000  3.599  0.028 
 H34 #18    N2 #3       3.429   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H34 #18    C2 #5       2.666    0.831    1.310   -0.479    0.000  3.793  0.025 
 H34 #18    H2 #15      2.612    0.006    0.106   -0.099    0.000  2.970  0.022 
 H15 #19    N1 #2       3.369   -0.025    0.060   -0.086    0.000  3.563  0.030 
 H15 #19    C2 #5       4.017   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H15 #19    C3 #6       2.778    0.517    0.886   -0.369    0.000  3.793  0.025 
 H15 #19    C4 #7       2.836    0.214    0.477   -0.263    0.000  3.599  0.028 
 H15 #19    C11 #9      4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H15 #19    C21 #10     3.991   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H15 #19    H14 #16     2.847   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H15 #19    H24 #17     2.508    0.041    0.171   -0.130    0.000  2.970  0.022 
 H25 #20    N1 #2       2.686    0.432    0.802   -0.370    0.000  3.563  0.030 
 H25 #20    C3 #6       3.395   -0.004    0.098   -0.101    0.000  3.793  0.025 
 H25 #20    C11 #9      2.820    0.428    0.762   -0.334    0.000  3.793  0.025 
 H25 #20    C21 #10     2.784    0.503    0.866   -0.363    0.000  3.793  0.025 
 H25 #20    C31 #11     3.788   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H25 #20    C61 #14     3.831   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H35 #21    N1 #2       2.773    0.276    0.578   -0.302    0.000  3.563  0.030 
 H35 #21    C1 #4       3.615   -0.027    0.029   -0.057    0.000  3.633  0.027 
 H35 #21    C2 #5       3.586   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H35 #21    C3 #6       2.777    0.519    0.889   -0.369    0.000  3.793  0.025 
 H35 #21    C4 #7       3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H35 #21    C11 #9      3.590   -0.021    0.049   -0.070    0.000  3.793  0.025 
 H35 #21    H24 #17     2.967   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H21 #22    N1 #2       2.696    0.411    0.773   -0.362   -2.136  3.563  0.030 
 H21 #22    N2 #3       2.557    0.796    1.304   -0.507   -9.345  3.563  0.030 
 H21 #22    C1 #4       3.876   -0.024    0.012   -0.036    5.400  3.633  0.027 
 H21 #22    C3 #6       3.728   -0.024    0.031   -0.055   -0.504  3.793  0.025 
 H21 #22    C5 #8       3.003    0.072    0.253   -0.182    6.021  3.599  0.028 
 H21 #22    C41 #12     3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H21 #22    C51 #13     3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H21 #22    C61 #14     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H21 #22    H25 #20     2.618    0.005    0.103   -0.098    0.000  2.970  0.022 
 H31 #23    C11 #9      3.421   -0.007    0.089   -0.096    1.259  3.793  0.025 
 H31 #23    C51 #13     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H31 #23    C61 #14     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H31 #23    H21 #22     2.460    0.066    0.212   -0.147    2.233  2.970  0.022 
 H41 #24    C11 #9      3.905   -0.024    0.017   -0.041    1.473  3.793  0.025 
 H41 #24    C21 #10     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H41 #24    C61 #14     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H41 #24    H31 #23     2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H51 #25    C11 #9      3.415   -0.006    0.091   -0.097    1.261  3.793  0.025 
 H51 #25    C21 #10     3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H51 #25    C31 #11     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H51 #25    H41 #24     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H61 #26    S1 #1       2.894    1.435    2.225   -0.790   -6.430  4.159  0.038 
 H61 #26    N1 #2       2.712    0.380    0.729   -0.349   -2.124  3.563  0.030 
 H61 #26    C1 #4       3.031    0.071    0.249   -0.178    6.881  3.633  0.027 
 H61 #26    C21 #10     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H61 #26    C31 #11     3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H61 #26    C41 #12     3.388   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H61 #26    H51 #25     2.450    0.072    0.222   -0.151    2.242  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARZEB

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    N2 #2         9    N3 #3        10    C4 #4         1
 C41 #5       37    C5 #6        37    C6 #7        37    C7 #8        37
 C8 #9        37    C81 #10      37    C31 #11       1    C32 #12       1
 O4 #13        6    H31 #14       5    H32 #15       5    H33 #16       5
 H34 #17       5    H35 #18       5    H41 #19       5    H42 #20      21
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=N    N2 #2       N=N    N3 #3       NN=N   C4 #4       CR  
 C41 #5      CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C8 #9       CB     C81 #10     CB     C31 #11     CR     C32 #12     CR  
 O4 #13      OR     H31 #14     HC     H32 #15     HC     H33 #16     HC  
 H34 #17     HC     H35 #18     HC     H41 #19     HC     H42 #20     HOR 
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    N2 #2     -0.062    N3 #3     -0.538    C4 #4      0.724
 C41 #5    -0.143    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C8 #9     -0.150    C81 #10    0.179    C31 #11    0.300    C32 #12    0.000
 O4 #13    -0.680    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H34 #17    0.000    H35 #18    0.000    H41 #19    0.000    H42 #20    0.400
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C41 #5     0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C81 #10    0.000    C31 #11    0.000    C32 #12    0.000
 O4 #13     0.000    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H34 #17    0.000    H35 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.51092
 
 Bond Stretching          1.79093
 Angle Bending            9.87146
 Out-of-Plane Bending    -0.80493
 Stretch-Bend             0.49121
 Bond Torsion
     Rotatable Bonds     -0.80602
     Ring Bonds           2.41789
     Total Torsion        1.61187
 Nonbonded
     vdW Repulsion       51.00883
     vdW Attraction     -25.13152
     Net vdW             25.87731
 Electrostatic          -41.34876
 
     RMS gradient =  2.20E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          9    9     0      1.253    1.243    0.010     0.055     7.256
 N1 #1      C81 #10        9   37     1      1.406    1.393    0.013     0.061     5.529
 N2 #2      N3 #3          9   10     0      1.372    1.347    0.025     0.197     4.480
 N3 #3      C4 #4         10    1     0      1.448    1.436    0.012     0.044     4.664
 N3 #3      C31 #11       10    1     0      1.461    1.436    0.025     0.193     4.664
 C4 #4      C41 #5         1   37     0      1.488    1.486    0.002     0.001     4.957
 C4 #4      O4 #13         1    6     0      1.413    1.418   -0.005     0.010     5.047
 C4 #4      H41 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C41 #5     C5 #6         37   37     0      1.401    1.374    0.027     0.271     5.573
 C41 #5     C81 #10       37   37     0      1.394    1.374    0.020     0.152     5.573
 C5 #6      C6 #7         37   37     0      1.394    1.374    0.020     0.154     5.573
 C5 #6      H5 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #7      C7 #8         37   37     0      1.394    1.374    0.020     0.154     5.573
 C6 #7      H6 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #8      C8 #9         37   37     0      1.397    1.374    0.023     0.205     5.573
 C7 #8      H7 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #9      C81 #10       37   37     0      1.398    1.374    0.024     0.228     5.573
 C8 #9      H8 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C31 #11    C32 #12        1    1     0      1.520    1.508    0.012     0.042     4.258
 C31 #11    H31 #14        1    5     0      1.097    1.093    0.004     0.005     4.766
 C31 #11    H32 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C32 #12    H33 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C32 #12    H34 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C32 #12    H35 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 O4 #13     H42 #20        6   21     0      0.974    0.972    0.002     0.002     7.794

      TOTAL BOND STRAIN ENERGY =     1.7909


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C81    9    9   37    1     120.294    108.014     12.280      4.223      1.397
 N1   N2 #2      N3     9    9   10    0     120.270    109.154     11.116      3.793      1.518
 N2   N3 #3      C4     9   10    1    0     119.871    117.005      2.866      0.200      1.132
 N2   N3 #3      C31    9   10    1    0     114.891    117.005     -2.114      0.113      1.132
 C4   N3 #3      C31    1   10    1    0     118.910    117.909      1.001      0.024      1.117
 N3   C4 #4      C41   10    1   37    0     110.275    110.423     -0.148      0.001      1.107
 N3   C4 #4      O4    10    1    6    0     107.385    108.568     -1.183      0.044      1.432
 N3   C4 #4      H41   10    1    5    0     109.682    107.646      2.036      0.066      0.740
 C41  C4 #4      O4    37    1    6    0     109.353    107.978      1.375      0.036      0.878
 C41  C4 #4      H41   37    1    5    0     110.290    109.491      0.799      0.009      0.627
 O4   C4 #4      H41    6    1    5    0     109.806    108.577      1.229      0.026      0.781
 C4   C41 #5     C5     1   37   37    0     123.318    120.419      2.899      0.145      0.803
 C4   C41 #5     C81    1   37   37    0     115.893    120.419     -4.526      0.372      0.803
 C5   C41 #5     C81   37   37   37    0     120.777    119.977      0.800      0.009      0.669
 C41  C5 #6      C6    37   37   37    0     119.781    119.977     -0.196      0.001      0.669
 C41  C5 #6      H5    37   37    5    0     120.328    120.571     -0.243      0.001      0.563
 C6   C5 #6      H5    37   37    5    0     119.890    120.571     -0.681      0.006      0.563
 C5   C6 #7      C7    37   37   37    0     119.906    119.977     -0.071      0.000      0.669
 C5   C6 #7      H6    37   37    5    0     120.064    120.571     -0.506      0.003      0.563
 C7   C6 #7      H6    37   37    5    0     120.029    120.571     -0.542      0.004      0.563
 C6   C7 #8      C8    37   37   37    0     119.962    119.977     -0.015      0.000      0.669
 C6   C7 #8      H7    37   37    5    0     120.095    120.571     -0.476      0.003      0.563
 C8   C7 #8      H7    37   37    5    0     119.940    120.571     -0.631      0.005      0.563
 C7   C8 #9      C81   37   37   37    0     120.656    119.977      0.679      0.007      0.669
 C7   C8 #9      H8    37   37    5    0     119.782    120.571     -0.789      0.008      0.563
 C81  C8 #9      H8    37   37    5    0     119.561    120.571     -1.010      0.013      0.563
 N1   C81 #10    C41    9   37   37    1     121.796    121.003      0.793      0.013      0.974
 N1   C81 #10    C8     9   37   37    1     119.255    121.003     -1.748      0.066      0.974
 C41  C81 #10    C8    37   37   37    0     118.910    119.977     -1.067      0.017      0.669
 N3   C31 #11    C32   10    1    1    0     112.984    109.960      3.024      0.206      1.050
 N3   C31 #11    H31   10    1    5    0     108.208    107.646      0.562      0.005      0.740
 N3   C31 #11    H32   10    1    5    0     108.780    107.646      1.134      0.021      0.740
 C32  C31 #11    H31    1    1    5    0     108.222    110.549     -2.327      0.077      0.636
 C32  C31 #11    H32    1    1    5    0     110.980    110.549      0.431      0.003      0.636
 H31  C31 #11    H32    5    1    5    0     107.484    108.836     -1.352      0.021      0.516
 C31  C32 #12    H33    1    1    5    0     110.930    110.549      0.381      0.002      0.636
 C31  C32 #12    H34    1    1    5    0     110.192    110.549     -0.357      0.002      0.636
 C31  C32 #12    H35    1    1    5    0     111.650    110.549      1.101      0.017      0.636
 H33  C32 #12    H34    5    1    5    0     108.315    108.836     -0.521      0.003      0.516
 H33  C32 #12    H35    5    1    5    0     107.939    108.836     -0.897      0.009      0.516
 H34  C32 #12    H35    5    1    5    0     107.688    108.836     -1.148      0.015      0.516
 C4   O4 #13     H42    1    6   21    0     102.498    106.503     -4.005      0.287      0.793

     TOTAL ANGLE STRAIN ENERGY =     9.8715


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C81    9    9   37    2     120.294     12.280      0.010      0.096      0.300
 C81  N1 #1      N2    37    9    9    2     120.294     12.280      0.013      0.116      0.300
 N1   N2 #2      N3     9    9   10    0     120.270     11.116      0.010      0.087      0.300
 N3   N2 #2      N1    10    9    9    0     120.270     11.116      0.025      0.212      0.300
 N2   N3 #3      C4     9   10    1    0     119.871      2.866      0.025      0.055      0.300
 C4   N3 #3      N2     1   10    9    0     119.871      2.866      0.012      0.025      0.300
 N2   N3 #3      C31    9   10    1    0     114.891     -2.114      0.025     -0.040      0.300
 C31  N3 #3      N2     1   10    9    0     114.891     -2.114      0.025     -0.039      0.300
 C4   N3 #3      C31    1   10    1    0     118.910      1.001      0.012      0.002      0.063
 C31  N3 #3      C4     1   10    1    0     118.910      1.001      0.025      0.004      0.063
 N3   C4 #4      C41   10    1   37    0     110.275     -0.148      0.012     -0.001      0.300
 C41  C4 #4      N3    37    1   10    0     110.275     -0.148      0.002      0.000      0.300
 N3   C4 #4      O4    10    1    6    0     107.385     -1.183      0.012     -0.010      0.300
 O4   C4 #4      N3     6    1   10    0     107.385     -1.183     -0.005      0.005      0.300
 N3   C4 #4      H41   10    1    5    0     109.682      2.036      0.012      0.016      0.261
 H41  C4 #4      N3     5    1   10    0     109.682      2.036      0.001      0.000      0.043
 C41  C4 #4      O4    37    1    6    0     109.353      1.375      0.002      0.001      0.160
 O4   C4 #4      C41    6    1   37    0     109.353      1.375     -0.005     -0.006      0.310
 C41  C4 #4      H41   37    1    5    0     110.290      0.799      0.002      0.001      0.287
 H41  C4 #4      C41    5    1   37    0     110.290      0.799      0.001      0.000      0.074
 O4   C4 #4      H41    6    1    5    0     109.806      1.229     -0.005     -0.007      0.436
 H41  C4 #4      O4     5    1    6    0     109.806      1.229      0.001      0.000      0.013
 C4   C41 #5     C5     1   37   37    0     123.318      2.899      0.002      0.005      0.485
 C5   C41 #5     C4    37   37    1    0     123.318      2.899      0.027      0.060      0.311
 C4   C41 #5     C81    1   37   37    0     115.893     -4.526      0.002     -0.008      0.485
 C81  C41 #5     C4    37   37    1    0     115.893     -4.526      0.020     -0.070      0.311
 C5   C41 #5     C81   37   37   37    0     120.777      0.800      0.027     -0.022     -0.411
 C81  C41 #5     C5    37   37   37    0     120.777      0.800      0.020     -0.016     -0.411
 C41  C5 #6      C6    37   37   37    0     119.781     -0.196      0.027      0.005     -0.411
 C6   C5 #6      C41   37   37   37    0     119.781     -0.196      0.020      0.004     -0.411
 C41  C5 #6      H5    37   37    5    0     120.328     -0.243      0.027     -0.004      0.250
 H5   C5 #6      C41    5   37   37    0     120.328     -0.243      0.003     -0.001      0.279
 C6   C5 #6      H5    37   37    5    0     119.890     -0.681      0.020     -0.009      0.250
 H5   C5 #6      C6     5   37   37    0     119.890     -0.681      0.003     -0.002      0.279
 C5   C6 #7      C7    37   37   37    0     119.906     -0.071      0.020      0.001     -0.411
 C7   C6 #7      C5    37   37   37    0     119.906     -0.071      0.020      0.001     -0.411
 C5   C6 #7      H6    37   37    5    0     120.064     -0.506      0.020     -0.006      0.250
 H6   C6 #7      C5     5   37   37    0     120.064     -0.506      0.003     -0.001      0.279
 C7   C6 #7      H6    37   37    5    0     120.029     -0.542      0.020     -0.007      0.250
 H6   C6 #7      C7     5   37   37    0     120.029     -0.542      0.003     -0.001      0.279
 C6   C7 #8      C8    37   37   37    0     119.962     -0.015      0.020      0.000     -0.411
 C8   C7 #8      C6    37   37   37    0     119.962     -0.015      0.023      0.000     -0.411
 C6   C7 #8      H7    37   37    5    0     120.095     -0.476      0.020     -0.006      0.250
 H7   C7 #8      C6     5   37   37    0     120.095     -0.476      0.003     -0.001      0.279
 C8   C7 #8      H7    37   37    5    0     119.940     -0.631      0.023     -0.009      0.250
 H7   C7 #8      C8     5   37   37    0     119.940     -0.631      0.003     -0.001      0.279
 C7   C8 #9      C81   37   37   37    0     120.656      0.679      0.023     -0.016     -0.411
 C81  C8 #9      C7    37   37   37    0     120.656      0.679      0.024     -0.017     -0.411
 C7   C8 #9      H8    37   37    5    0     119.782     -0.789      0.023     -0.011      0.250
 H8   C8 #9      C7     5   37   37    0     119.782     -0.789      0.003     -0.002      0.279
 C81  C8 #9      H8    37   37    5    0     119.561     -1.010      0.024     -0.015      0.250
 H8   C8 #9      C81    5   37   37    0     119.561     -1.010      0.003     -0.002      0.279
 N1   C81 #10    C41    9   37   37    1     121.796      0.793      0.013      0.007      0.300
 C41  C81 #10    N1    37   37    9    1     121.796      0.793      0.020      0.012      0.300
 N1   C81 #10    C8     9   37   37    1     119.255     -1.748      0.013     -0.016      0.300
 C8   C81 #10    N1    37   37    9    1     119.255     -1.748      0.024     -0.032      0.300
 C41  C81 #10    C8    37   37   37    0     118.910     -1.067      0.020      0.022     -0.411
 C8   C81 #10    C41   37   37   37    0     118.910     -1.067      0.024      0.027     -0.411
 N3   C31 #11    C32   10    1    1    0     112.984      3.024      0.025      0.063      0.338
 C32  C31 #11    N3     1    1   10    0     112.984      3.024      0.012      0.017      0.187
 N3   C31 #11    H31   10    1    5    0     108.208      0.562      0.025      0.009      0.261
 H31  C31 #11    N3     5    1   10    0     108.208      0.562      0.004      0.000      0.043
 N3   C31 #11    H32   10    1    5    0     108.780      1.134      0.025      0.018      0.261
 H32  C31 #11    N3     5    1   10    0     108.780      1.134      0.002      0.000      0.043
 C32  C31 #11    H31    1    1    5    0     108.222     -2.327      0.012     -0.016      0.227
 H31  C31 #11    C32    5    1    1    0     108.222     -2.327      0.004     -0.002      0.070
 C32  C31 #11    H32    1    1    5    0     110.980      0.431      0.012      0.003      0.227
 H32  C31 #11    C32    5    1    1    0     110.980      0.431      0.002      0.000      0.070
 H31  C31 #11    H32    5    1    5    0     107.484     -1.352      0.004     -0.001      0.115
 H32  C31 #11    H31    5    1    5    0     107.484     -1.352      0.002     -0.001      0.115
 C31  C32 #12    H33    1    1    5    0     110.930      0.381      0.012      0.003      0.227
 H33  C32 #12    C31    5    1    1    0     110.930      0.381      0.002      0.000      0.070
 C31  C32 #12    H34    1    1    5    0     110.192     -0.357      0.012     -0.002      0.227
 H34  C32 #12    C31    5    1    1    0     110.192     -0.357      0.001      0.000      0.070
 C31  C32 #12    H35    1    1    5    0     111.650      1.101      0.012      0.007      0.227
 H35  C32 #12    C31    5    1    1    0     111.650      1.101      0.001      0.000      0.070
 H33  C32 #12    H34    5    1    5    0     108.315     -0.521      0.002      0.000      0.115
 H34  C32 #12    H33    5    1    5    0     108.315     -0.521      0.001      0.000      0.115
 H33  C32 #12    H35    5    1    5    0     107.939     -0.897      0.002     -0.001      0.115
 H35  C32 #12    H33    5    1    5    0     107.939     -0.897      0.001      0.000      0.115
 H34  C32 #12    H35    5    1    5    0     107.688     -1.148      0.001      0.000      0.115
 H35  C32 #12    H34    5    1    5    0     107.688     -1.148      0.001      0.000      0.115
 C4   O4 #13     H42    1    6   21    0     102.498     -4.005     -0.005      0.013      0.256
 H42  O4 #13     C4    21    6    1    0     102.498     -4.005      0.002     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4912


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N3   C4   C31 #11        9 10  1  1        25.405      -0.283     -0.020
 N2   N3   C31  C4 #4          9 10  1  1       -24.212      -0.257     -0.020
 C4   N3   C31  N2 #2          1 10  1  9        25.150      -0.277     -0.020
 C4   C41  C5   C81 #10        1 37 37 37        -1.109       0.001      0.040
 C4   C41  C81  C5 #6          1 37 37 37         1.030       0.001      0.040
 C5   C41  C81  C4 #4         37 37 37  1        -1.079       0.001      0.040
 C41  C5   C6   H5 #21        37 37 37  5         0.261       0.000      0.015
 C41  C5   H5   C6 #7         37 37  5 37        -0.262       0.000      0.015
 C6   C5   H5   C41 #5        37 37  5 37         0.261       0.000      0.015
 C5   C6   C7   H6 #22        37 37 37  5         0.290       0.000      0.015
 C5   C6   H6   C7 #8         37 37  5 37        -0.291       0.000      0.015
 C7   C6   H6   C5 #6         37 37  5 37         0.291       0.000      0.015
 C6   C7   C8   H7 #23        37 37 37  5         0.466       0.000      0.015
 C6   C7   H7   C8 #9         37 37  5 37        -0.467       0.000      0.015
 C8   C7   H7   C6 #7         37 37  5 37         0.466       0.000      0.015
 C7   C8   C81  H8 #24        37 37 37  5         0.271       0.000      0.015
 C7   C8   H8   C81 #10       37 37  5 37        -0.269       0.000      0.015
 C81  C8   H8   C7 #8         37 37  5 37         0.268       0.000      0.015
 N1   C81  C41  C8 #9          9 37 37 37        -2.006       0.003      0.035
 N1   C81  C8   C41 #5         9 37 37 37         1.954       0.003      0.035
 C41  C81  C8   N1 #1         37 37 37  9        -1.948       0.003      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8049


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C4        9   9  10   1     0     -27.951     1.318   0.000   6.000   0.000
 N1   N2 #2      N3 #3      C31       9   9  10   1     0    -179.725     0.000   0.000   6.000   0.000
 N1   C81 #10    C41 #5     C4        9  37  37   1     0      -1.847     0.007   0.000   7.000   0.000
 N1   C81 #10    C41 #5     C5        9  37  37  37     0     176.954     0.020   0.000   7.000   0.000
 N1   C81 #10    C8 #9      C7        9  37  37  37     0    -177.773     0.011   0.000   7.000   0.000
 N1   C81 #10    C8 #9      H8        9  37  37   5     0       1.915     0.008   0.000   7.000   0.000
 N2   N1 #1      C81 #10    C41       9   9  37  37     1      16.737     0.149   0.000   1.800   0.000
 N2   N1 #1      C81 #10    C8        9   9  37  37     1    -165.562     0.112   0.000   1.800   0.000
 N2   N3 #3      C4 #4      C41       9  10   1  37     0      39.479     0.079   0.000   0.000   0.300
 N2   N3 #3      C4 #4      O4        9  10   1   6     0     -79.590     0.072   0.000   0.000   0.300
 N2   N3 #3      C4 #4      H41       9  10   1   5     0     161.130     0.067   0.000   0.000   0.300
 N2   N3 #3      C31 #11    C32       9  10   1   1     0    -139.094     0.231   0.000   0.000   0.300
 N2   N3 #3      C31 #11    H31       9  10   1   5     0     -19.286     0.230   0.000   0.000   0.300
 N2   N3 #3      C31 #11    H32       9  10   1   5     0      97.196     0.205   0.000   0.000   0.300
 N3   N2 #2      N1 #1      C81      10   9   9  37     0      -1.785     0.012   0.000  12.000   0.000
 N3   C4 #4      C41 #5     C5       10   1  37  37     0     157.547     0.062   0.000   0.000   0.200
 N3   C4 #4      C41 #5     C81      10   1  37  37     0     -23.686     0.132   0.000   0.000   0.200
 N3   C4 #4      O4 #13     H42      10   1   6  21     0      37.041     0.064   0.000   0.000   0.200
 N3   C31 #11    C32 #12    H33      10   1   1   5     0      54.577     0.009   0.000   0.000   0.427
 N3   C31 #11    C32 #12    H34      10   1   1   5     0     174.518     0.009   0.000   0.000   0.427
 N3   C31 #11    C32 #12    H35      10   1   1   5     0     -65.860     0.010   0.000   0.000   0.427
 C4   N3 #3      C31 #11    C32       1  10   1   1     0      68.843     0.016   0.000   0.000   0.300
 C4   N3 #3      C31 #11    H31       1  10   1   5     0    -171.349     0.039   0.000   0.000   0.779
 C4   N3 #3      C31 #11    H32       1  10   1   5     0     -54.867     0.014   0.000   0.000   0.779
 C4   C41 #5     C5 #6      C6        1  37  37  37     0     179.697     0.000   0.000   7.000   0.000
 C4   C41 #5     C5 #6      H5        1  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C4   C41 #5     C81 #10    C8        1  37  37  37     0    -179.556     0.000   0.000   7.000   0.000
 C41  C4 #4      N3 #3      C31      37   1  10   1     0    -169.868     0.021   0.000   0.000   0.300
 C41  C4 #4      O4 #13     H42      37   1   6  21     0     -82.618     1.542   0.712   1.320  -0.507
 C41  C5 #6      C6 #7      C7       37  37  37  37     0      -0.451     0.000   0.000   7.000   0.000
 C41  C5 #6      C6 #7      H6       37  37  37   5     0     179.884     0.000   0.000   7.000   0.000
 C41  C81 #10    C8 #9      C7       37  37  37  37     0      -0.006     0.000   0.000   7.000   0.000
 C41  C81 #10    C8 #9      H8       37  37  37   5     0     179.682     0.000   0.000   7.000   0.000
 C5   C41 #5     C4 #4      O4       37  37   1   6     0     -84.590     0.054   0.000   0.000   0.150
 C5   C41 #5     C4 #4      H41      37  37   1   5     0      36.256    -0.014   0.000  -0.420   0.391
 C5   C41 #5     C81 #10    C8       37  37  37  37     0      -0.755     0.001   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C8       37  37  37  37     0      -0.299     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H7       37  37  37   5     0    -179.760     0.000   0.000   7.000   0.000
 C6   C5 #6      C41 #5     C81      37  37  37  37     0       0.988     0.002   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C81      37  37  37  37     0       0.532     0.001   0.000   7.000   0.000
 C6   C7 #8      C8 #9      H8       37  37  37   5     0    -179.155     0.002   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H5       37  37  37   5     0     179.248     0.001   0.000   7.000   0.000
 C8   C7 #8      C6 #7      H6       37  37  37   5     0     179.365     0.001   0.000   7.000   0.000
 C81  C41 #5     C4 #4      O4       37  37   1   6     0      94.177     0.091   0.000   0.000   0.150
 C81  C41 #5     C4 #4      H41      37  37   1   5     0    -144.976     0.108   0.000  -0.420   0.391
 C81  C41 #5     C5 #6      H5       37  37  37   5     0    -178.710     0.004   0.000   7.000   0.000
 C81  C8 #9      C7 #8      H7       37  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C31  N3 #3      C4 #4      O4        1  10   1   6     0      71.064     0.024   0.000   0.000   0.300
 C31  N3 #3      C4 #4      H41       1  10   1   5     0     -48.217     0.072   0.000   0.000   0.779
 H31  C31 #11    C32 #12    H33       5   1   1   5     0     -65.222    -0.935   0.284  -1.386   0.314
 H31  C31 #11    C32 #12    H34       5   1   1   5     0      54.719    -0.694   0.284  -1.386   0.314
 H31  C31 #11    C32 #12    H35       5   1   1   5     0     174.341    -0.006   0.284  -1.386   0.314
 H32  C31 #11    C32 #12    H33       5   1   1   5     0     177.067    -0.002   0.284  -1.386   0.314
 H32  C31 #11    C32 #12    H34       5   1   1   5     0     -62.991    -0.892   0.284  -1.386   0.314
 H32  C31 #11    C32 #12    H35       5   1   1   5     0      56.630    -0.744   0.284  -1.386   0.314
 H41  C4 #4      O4 #13     H42       5   1   6  21     0     156.242     0.098   0.596  -0.276   0.346
 H5   C5 #6      C6 #7      H6        5  37  37   5     0      -0.417     0.000   0.000   7.000   0.000
 H6   C6 #7      C7 #8      H7        5  37  37   5     0      -0.095     0.000   0.000   7.000   0.000
 H7   C7 #8      C8 #9      H8        5  37  37   5     0       0.306     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.6119


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -16.277    25.877    51.009   -25.132   -41.349    -0.806

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.788    1.758    2.907   -1.149  -11.367  3.867  0.069 
 C41 #5     N2 #2       2.794    2.505    3.885   -1.380    0.779  4.015  0.066 
 C5 #6      N1 #1       3.725   -0.046    0.170   -0.217    1.771  4.015  0.066 
 C5 #6      N2 #2       4.190   -0.062    0.038   -0.100    0.728  4.015  0.066 
 C5 #6      N3 #3       3.710   -0.036    0.207   -0.243    5.348  4.055  0.068 
 C6 #7      N1 #1       4.211   -0.061    0.036   -0.097    2.092  4.015  0.066 
 C6 #7      C4 #4       3.806   -0.051    0.157   -0.208   -7.011  4.075  0.067 
 C7 #8      N1 #1       3.704   -0.042    0.183   -0.225    1.781  4.015  0.066 
 C7 #8      C4 #4       4.270   -0.062    0.036   -0.098   -8.342  4.075  0.067 
 C7 #8      C41 #5      2.785    4.101    5.996   -1.895    1.891  4.193  0.068 
 C8 #9      N2 #2       3.553    0.008    0.303   -0.295    0.643  4.015  0.066 
 C8 #9      N3 #3       4.034   -0.068    0.073   -0.141    6.565  4.055  0.068 
 C8 #9      C4 #4       3.736   -0.037    0.197   -0.234   -7.139  4.075  0.067 
 C8 #9      C5 #6       2.787    4.071    5.957   -1.886    1.975  4.193  0.068 
 C81 #10    N3 #3       2.655    4.707    6.786   -2.078   -8.872  4.055  0.068 
 C81 #10    C6 #7       2.806    3.803    5.607   -1.804   -2.341  4.193  0.068 
 C31 #11    N1 #1       3.557   -0.041    0.197   -0.239   -3.709  3.867  0.069 
 C31 #11    C41 #5      3.771   -0.044    0.176   -0.221   -2.807  4.075  0.067 
 C31 #11    C81 #10     4.112   -0.066    0.059   -0.125    4.286  4.075  0.067 
 C32 #12    N2 #2       3.615   -0.053    0.162   -0.215    0.000  3.867  0.069 
 C32 #12    C4 #4       3.141    0.423    1.011   -0.588    0.000  3.938  0.068 
 C32 #12    C41 #5      4.371   -0.057    0.027   -0.084    0.000  4.075  0.067 
 O4 #13     N1 #1       3.376   -0.040    0.215   -0.256   11.796  3.682  0.073 
 O4 #13     N2 #2       3.029    0.255    0.772   -0.517    3.411  3.682  0.073 
 O4 #13     C5 #6       3.206    0.268    0.743   -0.475    7.802  3.936  0.063 
 O4 #13     C6 #7       4.428   -0.044    0.013   -0.058    7.564  3.936  0.063 
 O4 #13     C8 #9       4.411   -0.045    0.014   -0.059    7.592  3.936  0.063 
 O4 #13     C81 #10     3.189    0.297    0.788   -0.492   -9.360  3.936  0.063 
 O4 #13     C31 #11     2.995    0.457    1.062   -0.606  -16.692  3.771  0.068 
 O4 #13     C32 #12     3.885   -0.065    0.046   -0.112    0.000  3.771  0.068 
 H31 #14    N1 #1       3.665   -0.029    0.016   -0.045    0.000  3.489  0.031 
 H31 #14    N2 #2       2.420    1.216    1.878   -0.661    0.000  3.489  0.031 
 H31 #14    C4 #4       3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H32 #15    N2 #2       2.943    0.060    0.248   -0.188    0.000  3.489  0.031 
 H32 #15    C4 #4       2.736    0.365    0.697   -0.332    0.000  3.599  0.028 
 H32 #15    O4 #13      2.683    0.180    0.465   -0.284    0.000  3.325  0.035 
 H33 #16    N2 #2       3.689   -0.028    0.015   -0.043    0.000  3.489  0.031 
 H33 #16    N3 #3       2.723    0.358    0.697   -0.339    0.000  3.563  0.030 
 H33 #16    C4 #4       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H33 #16    H31 #14     2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 H33 #16    H32 #15     3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H34 #17    N3 #3       3.421   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H34 #17    H31 #14     2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H34 #17    H32 #15     2.528    0.032    0.155   -0.123    0.000  2.970  0.022 
 H35 #18    N3 #3       2.818    0.214    0.486   -0.272    0.000  3.563  0.030 
 H35 #18    C4 #4       2.939    0.114    0.324   -0.209    0.000  3.599  0.028 
 H35 #18    O4 #13      3.623   -0.029    0.012   -0.040    0.000  3.325  0.035 
 H35 #18    H31 #14     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H35 #18    H32 #15     2.509    0.040    0.169   -0.129    0.000  2.970  0.022 
 H41 #19    N1 #1       3.760   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H41 #19    N2 #2       3.323   -0.028    0.058   -0.086    0.000  3.489  0.031 
 H41 #19    C5 #6       2.727    0.645    1.060   -0.415    0.000  3.793  0.025 
 H41 #19    C81 #10     3.295    0.016    0.139   -0.123    0.000  3.793  0.025 
 H41 #19    C31 #11     2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 H41 #19    C32 #12     2.780    0.290    0.590   -0.299    0.000  3.599  0.028 
 H41 #19    H32 #15     2.956   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H41 #19    H33 #16     3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H41 #19    H35 #18     2.248    0.297    0.559   -0.262    0.000  2.970  0.022 
 H42 #20    N2 #2       2.525   -0.018    0.021   -0.039   -3.199  2.561  0.018 
 H42 #20    N3 #3       2.223    0.023    0.119   -0.096  -23.585  2.602  0.017 
 H42 #20    C41 #5      2.648    0.292    0.611   -0.319   -5.299  3.403  0.031 
 H42 #20    C5 #6       3.710   -0.025    0.010   -0.036   -5.300  3.403  0.031 
 H42 #20    C81 #10     3.034   -0.002    0.130   -0.132    7.709  3.403  0.031 
 H42 #20    C31 #11     2.949   -0.008    0.123   -0.131   13.294  3.276  0.033 
 H42 #20    H32 #15     2.621   -0.017    0.047   -0.064    0.000  2.792  0.021 
 H42 #20    H41 #19     2.780   -0.021    0.022   -0.043    0.000  2.792  0.021 
 H5 #21     C4 #4       2.784    0.285    0.582   -0.297    9.540  3.599  0.028 
 H5 #21     C7 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H5 #21     C8 #9       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #21     C81 #10     3.414   -0.006    0.091   -0.098    1.931  3.793  0.025 
 H5 #21     O4 #13      3.296   -0.035    0.039   -0.075  -10.122  3.325  0.035 
 H5 #21     H41 #19     2.596    0.010    0.114   -0.104    0.000  2.970  0.022 
 H6 #22     C41 #5      3.405   -0.005    0.094   -0.099   -1.552  3.793  0.025 
 H6 #22     C8 #9       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #22     C81 #10     3.894   -0.024    0.018   -0.041    2.261  3.793  0.025 
 H6 #22     H5 #21      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #23     C41 #5      3.872   -0.024    0.019   -0.043   -1.823  3.793  0.025 
 H7 #23     C5 #6       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H7 #23     C81 #10     3.411   -0.006    0.092   -0.098    1.932  3.793  0.025 
 H7 #23     H6 #22      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H8 #24     N1 #1       2.637    0.438    0.820   -0.382   -2.489  3.489  0.031 
 H8 #24     C41 #5      3.390   -0.003    0.099   -0.102   -1.558  3.793  0.025 
 H8 #24     C5 #6       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H8 #24     C6 #7       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #24     H7 #23      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAVWEC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    BR2 #2       13    C1 #3         3    C2 #4         1
 C3 #5         2    C4 #6         2    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10        1    C9 #11        1    N1 #12       45
 N2 #13       45    N3 #14       45    O1 #15        7    O2 #16       32
 O3 #17       32    O4 #18       32    O5 #19       32    O6 #20       32
 O7 #21       32    H1 #22        5    H2 #23        5    H3 #24        5
 H4 #25        5    H5 #26        5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     BR2 #2      BR     C1 #3       C=OR   C2 #4       CR  
 C3 #5       C=C    C4 #6       C=C    C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      CR     C9 #11      CR     N1 #12      NO2 
 N2 #13      NO2    N3 #14      NO2    O1 #15      O=CR   O2 #16      O2N 
 O3 #17      O2N    O4 #18      O2N    O5 #19      O2N    O6 #20      O2N 
 O7 #21      O2N    H1 #22      HC     H2 #23      HC     H3 #24      HC  
 H4 #25      HC     H5 #26      HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.110    BR2 #2    -0.110    C1 #3      0.448    C2 #4      0.439
 C3 #5     -0.028    C4 #6     -0.028    C5 #7      0.378    C6 #8      0.301
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    N1 #12     0.800
 N2 #13     0.800    N3 #14     0.800    O1 #15    -0.570    O2 #16    -0.520
 O3 #17    -0.520    O4 #18    -0.520    O5 #19    -0.520    O6 #20    -0.520
 O7 #21    -0.520    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    BR2 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    N1 #12     0.000
 N2 #13     0.000    N3 #14     0.000    O1 #15     0.000    O2 #16     0.000
 O3 #17     0.000    O4 #18     0.000    O5 #19     0.000    O6 #20     0.000
 O7 #21     0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -44.65652
 
 Bond Stretching          9.57411
 Angle Bending            8.32307
 Out-of-Plane Bending     0.62869
 Stretch-Bend             2.77071
 Bond Torsion
     Rotatable Bonds      0.49181
     Ring Bonds           1.21276
     Total Torsion        1.70457
 Nonbonded
     vdW Repulsion      120.97879
     vdW Attraction     -68.74164
     Net vdW             52.23715
 Electrostatic         -119.89482
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C3 #5         13    2     0      1.903    1.854    0.049     0.535     3.413
 BR2 #2     C4 #6         13    2     0      1.899    1.854    0.045     0.447     3.413
 C1 #3      C2 #4          3    1     0      1.532    1.492    0.040     0.447     4.190
 C1 #3      C6 #8          3    1     0      1.531    1.492    0.039     0.431     4.190
 C1 #3      O1 #15         3    7     0      1.232    1.222    0.010     0.084    12.950
 C2 #4      C3 #5          1    2     0      1.532    1.482    0.050     0.736     4.539
 C2 #4      C7 #9          1    1     0      1.542    1.508    0.034     0.323     4.258
 C2 #4      N1 #12         1   45     0      1.536    1.480    0.056     0.786     3.844
 C3 #5      C4 #6          2    2     0      1.359    1.333    0.026     0.453     9.505
 C4 #6      C5 #7          2    1     0      1.556    1.482    0.074     1.533     4.539
 C5 #7      C6 #8          1    1     0      1.559    1.508    0.051     0.725     4.258
 C5 #7      C8 #10         1    1     0      1.557    1.508    0.049     0.673     4.258
 C5 #7      N2 #13         1   45     0      1.545    1.480    0.065     1.021     3.844
 C6 #8      C9 #11         1    1     0      1.555    1.508    0.047     0.618     4.258
 C6 #8      N3 #14         1   45     0      1.532    1.480    0.052     0.667     3.844
 C7 #9      H1 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #9      H2 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #9      H3 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #10     H4 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #10     H5 #26         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #10     H6 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #11     H7 #28         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #11     H8 #29         1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #11     H9 #30         1    5     0      1.097    1.093    0.004     0.006     4.766
 N1 #12     O2 #16        45   32     0      1.238    1.233    0.005     0.018     9.420
 N1 #12     O3 #17        45   32     0      1.239    1.233    0.006     0.022     9.420
 N2 #13     O4 #18        45   32     0      1.236    1.233    0.003     0.006     9.420
 N2 #13     O5 #19        45   32     0      1.235    1.233    0.002     0.003     9.420
 N3 #14     O6 #20        45   32     0      1.238    1.233    0.005     0.018     9.420
 N3 #14     O7 #21        45   32     0      1.234    1.233    0.001     0.000     9.420

      TOTAL BOND STRAIN ENERGY =     9.5741


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C6     1    3    1    0     116.866    118.016     -1.150      0.034      1.151
 C2   C1 #3      O1     1    3    7    0     120.745    124.410     -3.665      0.283      0.938
 C6   C1 #3      O1     1    3    7    0     122.034    124.410     -2.376      0.118      0.938
 C1   C2 #4      C3     3    1    2    0     112.256    104.829      7.427      0.765      0.667
 C1   C2 #4      C7     3    1    1    0     108.180    107.517      0.663      0.007      0.777
 C1   C2 #4      N1     3    1   45    0     104.963    104.281      0.682      0.012      1.221
 C3   C2 #4      C7     2    1    1    0     113.518    109.445      4.073      0.260      0.736
 C3   C2 #4      N1     2    1   45    0     108.123    103.978      4.145      0.451      1.232
 C7   C2 #4      N1     1    1   45    0     109.435    105.028      4.407      0.494      1.197
 BR1  C3 #5      C2    13    2    1    0     113.383    115.395     -2.012      0.087      0.964
 BR1  C3 #5      C4    13    2    2    0     122.225    122.717     -0.492      0.005      0.867
 C2   C3 #5      C4     1    2    2    0     124.392    122.141      2.251      0.073      0.672
 BR2  C4 #6      C3    13    2    2    0     121.489    122.717     -1.228      0.029      0.867
 BR2  C4 #6      C5    13    2    1    0     115.115    115.395     -0.280      0.002      0.964
 C3   C4 #6      C5     2    2    1    0     123.397    122.141      1.256      0.023      0.672
 C4   C5 #7      C6     2    1    1    0     109.428    109.445     -0.017      0.000      0.736
 C4   C5 #7      C8     2    1    1    0     113.358    109.445      3.913      0.240      0.736
 C4   C5 #7      N2     2    1   45    0     103.698    103.978     -0.280      0.002      1.232
 C6   C5 #7      C8     1    1    1    0     110.494    109.608      0.886      0.015      0.851
 C6   C5 #7      N2     1    1   45    0     110.909    105.028      5.881      0.870      1.197
 C8   C5 #7      N2     1    1   45    0     108.774    105.028      3.746      0.359      1.197
 C1   C6 #8      C5     3    1    1    0     112.066    107.517      4.549      0.341      0.777
 C1   C6 #8      C9     3    1    1    0     108.298    107.517      0.781      0.010      0.777
 C1   C6 #8      N3     3    1   45    0     107.037    104.281      2.756      0.199      1.221
 C5   C6 #8      C9     1    1    1    0     111.402    109.608      1.794      0.059      0.851
 C5   C6 #8      N3     1    1   45    0     112.644    105.028      7.616      1.441      1.197
 C9   C6 #8      N3     1    1   45    0     105.015    105.028     -0.013      0.000      1.197
 C2   C7 #9      H1     1    1    5    0     111.636    110.549      1.087      0.016      0.636
 C2   C7 #9      H2     1    1    5    0     111.537    110.549      0.988      0.014      0.636
 C2   C7 #9      H3     1    1    5    0     112.781    110.549      2.232      0.068      0.636
 H1   C7 #9      H2     5    1    5    0     106.736    108.836     -2.100      0.051      0.516
 H1   C7 #9      H3     5    1    5    0     106.881    108.836     -1.955      0.044      0.516
 H2   C7 #9      H3     5    1    5    0     106.913    108.836     -1.923      0.042      0.516
 C5   C8 #10     H4     1    1    5    0     113.559    110.549      3.010      0.124      0.636
 C5   C8 #10     H5     1    1    5    0     112.378    110.549      1.829      0.046      0.636
 C5   C8 #10     H6     1    1    5    0     111.255    110.549      0.706      0.007      0.636
 H4   C8 #10     H5     5    1    5    0     105.446    108.836     -3.390      0.133      0.516
 H4   C8 #10     H6     5    1    5    0     106.516    108.836     -2.320      0.062      0.516
 H5   C8 #10     H6     5    1    5    0     107.229    108.836     -1.607      0.030      0.516
 C6   C9 #11     H7     1    1    5    0     112.202    110.549      1.653      0.038      0.636
 C6   C9 #11     H8     1    1    5    0     111.963    110.549      1.414      0.028      0.636
 C6   C9 #11     H9     1    1    5    0     111.596    110.549      1.047      0.015      0.636
 H7   C9 #11     H8     5    1    5    0     107.017    108.836     -1.819      0.038      0.516
 H7   C9 #11     H9     5    1    5    0     106.708    108.836     -2.128      0.052      0.516
 H8   C9 #11     H9     5    1    5    0     107.019    108.836     -1.817      0.038      0.516
 C2   N1 #12     O2     1   45   32    0     117.222    118.182     -0.960      0.026      1.260
 C2   N1 #12     O3     1   45   32    0     118.093    118.182     -0.089      0.000      1.260
 O2   N1 #12     O3    32   45   32    0     124.658    128.036     -3.378      0.376      1.467
 C5   N2 #13     O4     1   45   32    0     118.362    118.182      0.180      0.001      1.260
 C5   N2 #13     O5     1   45   32    0     116.385    118.182     -1.797      0.090      1.260
 O4   N2 #13     O5    32   45   32    0     125.180    128.036     -2.856      0.267      1.467
 C6   N3 #14     O6     1   45   32    0     117.169    118.182     -1.013      0.029      1.260
 C6   N3 #14     O7     1   45   32    0     118.516    118.182      0.334      0.003      1.260
 O6   N3 #14     O7    32   45   32    0     124.118    128.036     -3.918      0.507      1.467

     TOTAL ANGLE STRAIN ENERGY =     8.3231


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C6     1    3    1    0     116.866     -1.150      0.040     -0.041      0.358
 C6   C1 #3      C2     1    3    1    0     116.866     -1.150      0.039     -0.041      0.358
 C2   C1 #3      O1     1    3    7    0     120.745     -3.665      0.040     -0.057      0.154
 O1   C1 #3      C2     7    3    1    0     120.745     -3.665      0.010     -0.075      0.856
 C6   C1 #3      O1     1    3    7    0     122.034     -2.376      0.039     -0.036      0.154
 O1   C1 #3      C6     7    3    1    0     122.034     -2.376      0.010     -0.049      0.856
 C1   C2 #4      C3     3    1    2    0     112.256      7.427      0.040      0.016      0.022
 C3   C2 #4      C1     2    1    3    0     112.256      7.427      0.050      0.192      0.206
 C1   C2 #4      C7     3    1    1    0     108.180      0.663      0.040      0.006      0.092
 C7   C2 #4      C1     1    1    3    0     108.180      0.663      0.034      0.012      0.211
 C1   C2 #4      N1     3    1   45    0     104.963      0.682      0.040      0.021      0.300
 N1   C2 #4      C1    45    1    3    0     104.963      0.682      0.056      0.029      0.300
 C3   C2 #4      C7     2    1    1    0     113.518      4.073      0.050      0.100      0.197
 C7   C2 #4      C3     1    1    2    0     113.518      4.073      0.034      0.047      0.136
 C3   C2 #4      N1     2    1   45    0     108.123      4.145      0.050      0.156      0.300
 N1   C2 #4      C3    45    1    2    0     108.123      4.145      0.056      0.176      0.300
 C7   C2 #4      N1     1    1   45    0     109.435      4.407      0.034      0.111      0.300
 N1   C2 #4      C7    45    1    1    0     109.435      4.407      0.056      0.187      0.300
 BR1  C3 #5      C2    13    2    1    0     113.383     -2.012      0.049     -0.124      0.500
 C2   C3 #5      BR1    1    2   13    0     113.383     -2.012      0.050     -0.076      0.300
 BR1  C3 #5      C4    13    2    2    0     122.225     -0.492      0.049     -0.030      0.500
 C4   C3 #5      BR1    2    2   13    0     122.225     -0.492      0.026     -0.010      0.300
 C2   C3 #5      C4     1    2    2    0     124.392      2.251      0.050      0.057      0.203
 C4   C3 #5      C2     2    2    1    0     124.392      2.251      0.026      0.031      0.207
 BR2  C4 #6      C3    13    2    2    0     121.489     -1.228      0.045     -0.069      0.500
 C3   C4 #6      BR2    2    2   13    0     121.489     -1.228      0.026     -0.024      0.300
 BR2  C4 #6      C5    13    2    1    0     115.115     -0.280      0.045     -0.016      0.500
 C5   C4 #6      BR2    1    2   13    0     115.115     -0.280      0.074     -0.016      0.300
 C3   C4 #6      C5     2    2    1    0     123.397      1.256      0.026      0.017      0.207
 C5   C4 #6      C3     1    2    2    0     123.397      1.256      0.074      0.047      0.203
 C4   C5 #7      C6     2    1    1    0     109.428     -0.017      0.074     -0.001      0.197
 C6   C5 #7      C4     1    1    2    0     109.428     -0.017      0.051      0.000      0.136
 C4   C5 #7      C8     2    1    1    0     113.358      3.913      0.074      0.143      0.197
 C8   C5 #7      C4     1    1    2    0     113.358      3.913      0.049      0.066      0.136
 C4   C5 #7      N2     2    1   45    0     103.698     -0.280      0.074     -0.016      0.300
 N2   C5 #7      C4    45    1    2    0     103.698     -0.280      0.065     -0.014      0.300
 C6   C5 #7      C8     1    1    1    0     110.494      0.886      0.051      0.023      0.206
 C8   C5 #7      C6     1    1    1    0     110.494      0.886      0.049      0.023      0.206
 C6   C5 #7      N2     1    1   45    0     110.909      5.881      0.051      0.227      0.300
 N2   C5 #7      C6    45    1    1    0     110.909      5.881      0.065      0.287      0.300
 C8   C5 #7      N2     1    1   45    0     108.774      3.746      0.049      0.139      0.300
 N2   C5 #7      C8    45    1    1    0     108.774      3.746      0.065      0.183      0.300
 C1   C6 #8      C5     3    1    1    0     112.066      4.549      0.039      0.041      0.092
 C5   C6 #8      C1     1    1    3    0     112.066      4.549      0.051      0.123      0.211
 C1   C6 #8      C9     3    1    1    0     108.298      0.781      0.039      0.007      0.092
 C9   C6 #8      C1     1    1    3    0     108.298      0.781      0.047      0.019      0.211
 C1   C6 #8      N3     3    1   45    0     107.037      2.756      0.039      0.082      0.300
 N3   C6 #8      C1    45    1    3    0     107.037      2.756      0.052      0.107      0.300
 C5   C6 #8      C9     1    1    1    0     111.402      1.794      0.051      0.047      0.206
 C9   C6 #8      C5     1    1    1    0     111.402      1.794      0.047      0.044      0.206
 C5   C6 #8      N3     1    1   45    0     112.644      7.616      0.051      0.294      0.300
 N3   C6 #8      C5    45    1    1    0     112.644      7.616      0.052      0.297      0.300
 C9   C6 #8      N3     1    1   45    0     105.015     -0.013      0.047      0.000      0.300
 N3   C6 #8      C9    45    1    1    0     105.015     -0.013      0.052     -0.001      0.300
 C2   C7 #9      H1     1    1    5    0     111.636      1.087      0.034      0.021      0.227
 H1   C7 #9      C2     5    1    1    0     111.636      1.087      0.002      0.000      0.070
 C2   C7 #9      H2     1    1    5    0     111.537      0.988      0.034      0.019      0.227
 H2   C7 #9      C2     5    1    1    0     111.537      0.988      0.004      0.001      0.070
 C2   C7 #9      H3     1    1    5    0     112.781      2.232      0.034      0.043      0.227
 H3   C7 #9      C2     5    1    1    0     112.781      2.232      0.003      0.001      0.070
 H1   C7 #9      H2     5    1    5    0     106.736     -2.100      0.002     -0.001      0.115
 H2   C7 #9      H1     5    1    5    0     106.736     -2.100      0.004     -0.003      0.115
 H1   C7 #9      H3     5    1    5    0     106.881     -1.955      0.002     -0.001      0.115
 H3   C7 #9      H1     5    1    5    0     106.881     -1.955      0.003     -0.002      0.115
 H2   C7 #9      H3     5    1    5    0     106.913     -1.923      0.004     -0.002      0.115
 H3   C7 #9      H2     5    1    5    0     106.913     -1.923      0.003     -0.002      0.115
 C5   C8 #10     H4     1    1    5    0     113.559      3.010      0.049      0.084      0.227
 H4   C8 #10     C5     5    1    1    0     113.559      3.010      0.003      0.001      0.070
 C5   C8 #10     H5     1    1    5    0     112.378      1.829      0.049      0.051      0.227
 H5   C8 #10     C5     5    1    1    0     112.378      1.829      0.001      0.000      0.070
 C5   C8 #10     H6     1    1    5    0     111.255      0.706      0.049      0.020      0.227
 H6   C8 #10     C5     5    1    1    0     111.255      0.706      0.003      0.000      0.070
 H4   C8 #10     H5     5    1    5    0     105.446     -3.390      0.003     -0.003      0.115
 H5   C8 #10     H4     5    1    5    0     105.446     -3.390      0.001     -0.001      0.115
 H4   C8 #10     H6     5    1    5    0     106.516     -2.320      0.003     -0.002      0.115
 H6   C8 #10     H4     5    1    5    0     106.516     -2.320      0.003     -0.002      0.115
 H5   C8 #10     H6     5    1    5    0     107.229     -1.607      0.001     -0.001      0.115
 H6   C8 #10     H5     5    1    5    0     107.229     -1.607      0.003     -0.001      0.115
 C6   C9 #11     H7     1    1    5    0     112.202      1.653      0.047      0.044      0.227
 H7   C9 #11     C6     5    1    1    0     112.202      1.653      0.002      0.000      0.070
 C6   C9 #11     H8     1    1    5    0     111.963      1.414      0.047      0.038      0.227
 H8   C9 #11     C6     5    1    1    0     111.963      1.414      0.004      0.001      0.070
 C6   C9 #11     H9     1    1    5    0     111.596      1.047      0.047      0.028      0.227
 H9   C9 #11     C6     5    1    1    0     111.596      1.047      0.004      0.001      0.070
 H7   C9 #11     H8     5    1    5    0     107.017     -1.819      0.002     -0.001      0.115
 H8   C9 #11     H7     5    1    5    0     107.017     -1.819      0.004     -0.002      0.115
 H7   C9 #11     H9     5    1    5    0     106.708     -2.128      0.002     -0.001      0.115
 H9   C9 #11     H7     5    1    5    0     106.708     -2.128      0.004     -0.003      0.115
 H8   C9 #11     H9     5    1    5    0     107.019     -1.817      0.004     -0.002      0.115
 H9   C9 #11     H8     5    1    5    0     107.019     -1.817      0.004     -0.002      0.115
 C2   N1 #12     O2     1   45   32    0     117.222     -0.960      0.056     -0.041      0.300
 O2   N1 #12     C2    32   45    1    0     117.222     -0.960      0.005     -0.004      0.300
 C2   N1 #12     O3     1   45   32    0     118.093     -0.089      0.056     -0.004      0.300
 O3   N1 #12     C2    32   45    1    0     118.093     -0.089      0.006      0.000      0.300
 O2   N1 #12     O3    32   45   32    0     124.658     -3.378      0.005     -0.013      0.300
 O3   N1 #12     O2    32   45   32    0     124.658     -3.378      0.006     -0.015      0.300
 C5   N2 #13     O4     1   45   32    0     118.362      0.180      0.065      0.009      0.300
 O4   N2 #13     C5    32   45    1    0     118.362      0.180      0.003      0.000      0.300
 C5   N2 #13     O5     1   45   32    0     116.385     -1.797      0.065     -0.088      0.300
 O5   N2 #13     C5    32   45    1    0     116.385     -1.797      0.002     -0.003      0.300
 O4   N2 #13     O5    32   45   32    0     125.180     -2.856      0.003     -0.006      0.300
 O5   N2 #13     O4    32   45   32    0     125.180     -2.856      0.002     -0.004      0.300
 C6   N3 #14     O6     1   45   32    0     117.169     -1.013      0.052     -0.039      0.300
 O6   N3 #14     C6    32   45    1    0     117.169     -1.013      0.005     -0.004      0.300
 C6   N3 #14     O7     1   45   32    0     118.516      0.334      0.052      0.013      0.300
 O7   N3 #14     C6    32   45    1    0     118.516      0.334      0.001      0.000      0.300
 O6   N3 #14     O7    32   45   32    0     124.118     -3.918      0.005     -0.015      0.300
 O7   N3 #14     O6    32   45   32    0     124.118     -3.918      0.001     -0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.7707


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   O1 #15         1  3  1  7        -5.758       0.106      0.146
 C2   C1   O1   C6 #8          1  3  7  1         5.977       0.114      0.146
 C6   C1   O1   C2 #4          1  3  7  1        -6.060       0.118      0.146
 BR1  C3   C2   C4 #6         13  2  1  2        -0.077       0.000      0.020
 BR1  C3   C4   C2 #4         13  2  2  1         0.083       0.000      0.020
 C2   C3   C4   BR1 #1         1  2  2 13        -0.085       0.000      0.020
 BR2  C4   C3   C5 #7         13  2  2  1         0.094       0.000      0.020
 BR2  C4   C5   C3 #5         13  2  1  2        -0.088       0.000      0.020
 C3   C4   C5   BR2 #2         2  2  1 13         0.096       0.000      0.020
 C2   N1   O2   O3 #17         1 45 32 32         1.585       0.008      0.150
 C2   N1   O3   O2 #16         1 45 32 32        -1.598       0.008      0.150
 O2   N1   O3   C2 #4         32 45 32  1         1.713       0.010      0.150
 C5   N2   O4   O5 #19         1 45 32 32         2.631       0.023      0.150
 C5   N2   O5   O4 #18         1 45 32 32        -2.584       0.022      0.150
 O4   N2   O5   C5 #7         32 45 32  1         2.832       0.026      0.150
 C6   N3   O6   O7 #21         1 45 32 32         4.299       0.061      0.150
 C6   N3   O7   O6 #20         1 45 32 32        -4.353       0.062      0.150
 O6   N3   O7   C6 #8         32 45 32  1         4.620       0.070      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.6287


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C3 #5      C2 #4      C1       13   2   1   3     0    -179.140     0.000   0.000   0.000   0.000
 BR1  C3 #5      C2 #4      C7       13   2   1   1     0     -56.065     0.000   0.000   0.000   0.000
 BR1  C3 #5      C2 #4      N1       13   2   1  45     0      65.553     0.000   0.000   0.000   0.000
 BR1  C3 #5      C4 #6      BR2      13   2   2  13     0      -3.008     0.033   0.000  12.000   0.000
 BR1  C3 #5      C4 #6      C5       13   2   2   1     0     176.879     0.036   0.000  12.000   0.000
 BR2  C4 #6      C3 #5      C2       13   2   2   1     0     176.891     0.035   0.000  12.000   0.000
 BR2  C4 #6      C5 #7      C6       13   2   1   1     0     158.428     0.000   0.000   0.000   0.000
 BR2  C4 #6      C5 #7      C8       13   2   1   1     0      34.600     0.000   0.000   0.000   0.000
 BR2  C4 #6      C5 #7      N2       13   2   1  45     0     -83.181     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C4        3   1   2   2     0       0.953    -1.004  -0.577  -0.482  -0.427
 C1   C2 #4      C7 #9      H1        3   1   1   5     0      76.092    -0.104  -0.256   0.058   0.000
 C1   C2 #4      C7 #9      H2        3   1   1   5     0     -43.221    -0.194  -0.256   0.058   0.000
 C1   C2 #4      C7 #9      H3        3   1   1   5     0    -163.550    -0.001  -0.256   0.058   0.000
 C1   C2 #4      N1 #12     O2        3   1  45  32     0     -77.847     0.020   0.000   0.000   0.100
 C1   C2 #4      N1 #12     O3        3   1  45  32     0     103.949     0.083   0.000   0.000   0.100
 C1   C6 #8      C5 #7      C4        3   1   1   2     0      47.443     0.031   0.000   0.000   0.300
 C1   C6 #8      C5 #7      C8        3   1   1   1     0     172.939     0.003   0.066  -0.156   0.143
 C1   C6 #8      C5 #7      N2        3   1   1  45     0     -66.358     0.008   0.000   0.000   0.300
 C1   C6 #8      C9 #11     H7        3   1   1   5     0     -78.229    -0.099  -0.256   0.058   0.000
 C1   C6 #8      C9 #11     H8        3   1   1   5     0     161.411    -0.001  -0.256   0.058   0.000
 C1   C6 #8      C9 #11     H9        3   1   1   5     0      41.474    -0.198  -0.256   0.058   0.000
 C1   C6 #8      N3 #14     O6        3   1  45  32     0     -73.899     0.013   0.000   0.000   0.100
 C1   C6 #8      N3 #14     O7        3   1  45  32     0     110.995     0.095   0.000   0.000   0.100
 C2   C1 #3      C6 #8      C5        1   3   1   1     0     -53.492     0.212   0.103   0.177   0.545
 C2   C1 #3      C6 #8      C9        1   3   1   1     0      69.790     0.260   0.103   0.177   0.545
 C2   C1 #3      C6 #8      N3        1   3   1  45     0    -177.460     0.002   0.000   0.000   0.550
 C2   C3 #5      C4 #6      C5        1   2   2   1     0      -3.221    -0.365  -0.403  12.000   0.000
 C3   C2 #4      C1 #3      C6        2   1   3   1     0      27.705     0.308   0.000   0.000   0.550
 C3   C2 #4      C1 #3      O1        2   1   3   7     0    -158.998     0.143  -0.758   0.112   0.563
 C3   C2 #4      C7 #9      H1        2   1   1   5     0     -49.194     0.041   0.321  -0.411   0.144
 C3   C2 #4      C7 #9      H2        2   1   1   5     0    -168.507     0.000   0.321  -0.411   0.144
 C3   C2 #4      C7 #9      H3        2   1   1   5     0      71.164    -0.144   0.321  -0.411   0.144
 C3   C2 #4      N1 #12     O2        2   1  45  32     0      42.151     0.020   0.000   0.000   0.100
 C3   C2 #4      N1 #12     O3        2   1  45  32     0    -136.053     0.083   0.000   0.000   0.100
 C3   C4 #6      C5 #7      C6        2   2   1   1     0     -21.466    -0.891  -0.494   0.274  -0.630
 C3   C4 #6      C5 #7      C8        2   2   1   1     0    -145.294    -0.347  -0.494   0.274  -0.630
 C3   C4 #6      C5 #7      N2        2   2   1  45     0      96.925    -0.440   0.000   0.000  -0.650
 C4   C3 #5      C2 #4      C7        2   2   1   1     0     124.028    -0.544  -0.494   0.274  -0.630
 C4   C3 #5      C2 #4      N1        2   2   1  45     0    -114.354    -0.636   0.000   0.000  -0.650
 C4   C5 #7      C6 #8      C9        2   1   1   1     0     -74.074     0.293  -0.295   0.438   0.584
 C4   C5 #7      C6 #8      N3        2   1   1  45     0     168.216     0.028   0.000   0.000   0.300
 C4   C5 #7      C8 #10     H4        2   1   1   5     0     -65.926    -0.113   0.321  -0.411   0.144
 C4   C5 #7      C8 #10     H5        2   1   1   5     0     174.487     0.000   0.321  -0.411   0.144
 C4   C5 #7      C8 #10     H6        2   1   1   5     0      54.232    -0.013   0.321  -0.411   0.144
 C4   C5 #7      N2 #13     O4        2   1  45  32     0      98.436     0.071   0.000   0.000   0.100
 C4   C5 #7      N2 #13     O5        2   1  45  32     0     -78.627     0.022   0.000   0.000   0.100
 C5   C6 #8      C1 #3      O1        1   1   3   7     0     133.304     0.490   0.825   0.139   0.325
 C5   C6 #8      C9 #11     H7        1   1   1   5     0      45.453     0.260   0.639  -0.630   0.264
 C5   C6 #8      C9 #11     H8        1   1   1   5     0     -74.906    -0.146   0.639  -0.630   0.264
 C5   C6 #8      C9 #11     H9        1   1   1   5     0     165.156     0.007   0.639  -0.630   0.264
 C5   C6 #8      N3 #14     O6        1   1  45  32     0     162.489     0.020   0.000   0.000   0.100
 C5   C6 #8      N3 #14     O7        1   1  45  32     0     -12.617     0.089   0.000   0.000   0.100
 C6   C1 #3      C2 #4      C7        1   3   1   1     0     -98.323     0.605   0.103   0.177   0.545
 C6   C1 #3      C2 #4      N1        1   3   1  45     0     144.916     0.347   0.000   0.000   0.550
 C6   C5 #7      C8 #10     H4        1   1   1   5     0     170.829     0.003   0.639  -0.630   0.264
 C6   C5 #7      C8 #10     H5        1   1   1   5     0      51.242     0.150   0.639  -0.630   0.264
 C6   C5 #7      C8 #10     H6        1   1   1   5     0     -69.013    -0.101   0.639  -0.630   0.264
 C6   C5 #7      N2 #13     O4        1   1  45  32     0    -144.201     0.065   0.000   0.000   0.100
 C6   C5 #7      N2 #13     O5        1   1  45  32     0      38.736     0.028   0.000   0.000   0.100
 C7   C2 #4      C1 #3      O1        1   1   3   7     0      74.973     0.697   0.825   0.139   0.325
 C7   C2 #4      N1 #12     O2        1   1  45  32     0     166.256     0.012   0.000   0.000   0.100
 C7   C2 #4      N1 #12     O3        1   1  45  32     0     -11.948     0.091   0.000   0.000   0.100
 C8   C5 #7      C6 #8      C9        1   1   1   1     0      51.422     0.516   0.103   0.681   0.332
 C8   C5 #7      C6 #8      N3        1   1   1  45     0     -66.287     0.008   0.000   0.000   0.300
 C8   C5 #7      N2 #13     O4        1   1  45  32     0     -22.485     0.069   0.000   0.000   0.100
 C8   C5 #7      N2 #13     O5        1   1  45  32     0     160.452     0.024   0.000   0.000   0.100
 C9   C6 #8      C1 #3      O1        1   1   3   7     0    -103.414     0.716   0.825   0.139   0.325
 C9   C6 #8      C5 #7      N2        1   1   1  45     0     172.126     0.013   0.000   0.000   0.300
 C9   C6 #8      N3 #14     O6        1   1  45  32     0      41.072     0.023   0.000   0.000   0.100
 C9   C6 #8      N3 #14     O7        1   1  45  32     0    -134.034     0.087   0.000   0.000   0.100
 N1   C2 #4      C1 #3      O1       45   1   3   7     0     -41.788     0.262   0.000   0.400   0.400
 N1   C2 #4      C7 #9      H1       45   1   1   5     0    -170.077     0.020   0.000   0.000   0.300
 N1   C2 #4      C7 #9      H2       45   1   1   5     0      70.610     0.023   0.000   0.000   0.300
 N1   C2 #4      C7 #9      H3       45   1   1   5     0     -49.718     0.021   0.000   0.000   0.300
 N2   C5 #7      C6 #8      N3       45   1   1  45     0      54.416     0.006   0.000   0.000   0.300
 N2   C5 #7      C8 #10     H4       45   1   1   5     0      48.861     0.025   0.000   0.000   0.300
 N2   C5 #7      C8 #10     H5       45   1   1   5     0     -70.727     0.023   0.000   0.000   0.300
 N2   C5 #7      C8 #10     H6       45   1   1   5     0     169.019     0.024   0.000   0.000   0.300
 N3   C6 #8      C1 #3      O1       45   1   3   7     0       9.337     0.387   0.000   0.400   0.400
 N3   C6 #8      C9 #11     H7       45   1   1   5     0     167.679     0.030   0.000   0.000   0.300
 N3   C6 #8      C9 #11     H8       45   1   1   5     0      47.320     0.032   0.000   0.000   0.300
 N3   C6 #8      C9 #11     H9       45   1   1   5     0     -72.617     0.032   0.000   0.000   0.300

   TOTAL TORSION STRAIN ENERGY =     1.7046


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -67.166    52.237   120.979   -68.742  -119.895     0.492

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 BR2 #2     BR1 #1      3.367    3.672    7.657   -3.984    0.882  4.332  0.389 
 C1 #3      BR1 #1      4.270   -0.154    0.118   -0.271   -2.841  4.175  0.157 
 C1 #3      BR2 #2      4.791   -0.101    0.026   -0.127   -3.380  4.175  0.157 
 C2 #4      BR2 #2      4.319   -0.147    0.095   -0.243   -2.755  4.157  0.156 
 C4 #6      C1 #3       2.895    2.122    3.378   -1.257   -1.068  4.095  0.067 
 C5 #7      BR1 #1      4.346   -0.145    0.088   -0.233   -2.358  4.157  0.156 
 C5 #7      C2 #4       3.082    0.576    1.241   -0.664   13.222  3.938  0.068 
 C6 #8      BR1 #1      4.752   -0.102    0.027   -0.129   -2.291  4.157  0.156 
 C6 #8      BR2 #2      4.256   -0.152    0.115   -0.267   -1.916  4.157  0.156 
 C6 #8      C3 #5       2.883    2.095    3.339   -1.244   -0.721  4.075  0.067 
 C7 #9      BR1 #1      3.273    1.203    2.670   -1.468    0.000  4.157  0.156 
 C7 #9      C4 #6       3.678   -0.020    0.239   -0.260    0.000  4.075  0.067 
 C7 #9      C5 #7       4.226   -0.058    0.027   -0.085    0.000  3.938  0.068 
 C7 #9      C6 #8       3.451    0.027    0.347   -0.320    0.000  3.938  0.068 
 C8 #10     BR2 #2      3.135    2.257    4.195   -1.938    0.000  4.157  0.156 
 C8 #10     C1 #3       3.928   -0.068    0.075   -0.143    0.000  3.961  0.068 
 C8 #10     C2 #4       4.491   -0.045    0.012   -0.057    0.000  3.938  0.068 
 C8 #10     C3 #5       3.812   -0.051    0.154   -0.206    0.000  4.075  0.067 
 C9 #11     BR1 #1      4.969   -0.081    0.015   -0.096    0.000  4.157  0.156 
 C9 #11     BR2 #2      4.669   -0.111    0.034   -0.145    0.000  4.157  0.156 
 C9 #11     C2 #4       3.164    0.374    0.936   -0.562    0.000  3.938  0.068 
 C9 #11     C3 #5       3.375    0.202    0.655   -0.453    0.000  4.075  0.067 
 C9 #11     C4 #6       3.174    0.609    1.282   -0.673    0.000  4.075  0.067 
 C9 #11     C7 #9       3.338    0.114    0.511   -0.397    0.000  3.938  0.068 
 C9 #11     C8 #10      2.954    1.051    1.922   -0.871    0.000  3.938  0.068 
 N1 #12     BR1 #1      3.274    1.441    3.066   -1.625   -6.592  4.193  0.163 
 N1 #12     BR2 #2      5.101   -0.077    0.012   -0.090   -5.671  4.193  0.163 
 N1 #12     C4 #6       3.529    0.080    0.456   -0.376   -1.569  4.115  0.069 
 N1 #12     C5 #7       4.096   -0.068    0.049   -0.116   24.242  3.984  0.070 
 N1 #12     C6 #8       3.776   -0.061    0.138   -0.198   15.683  3.984  0.070 
 N1 #12     C9 #11      4.609   -0.043    0.010   -0.054    0.000  3.984  0.070 
 N2 #13     BR1 #1      5.001   -0.086    0.016   -0.102   -5.784  4.193  0.163 
 N2 #13     BR2 #2      3.469    0.508    1.627   -1.119   -6.227  4.193  0.163 
 N2 #13     C1 #3       3.109    0.676    1.399   -0.723   28.248  4.006  0.070 
 N2 #13     C2 #4       3.723   -0.053    0.164   -0.217   30.931  3.984  0.070 
 N2 #13     C3 #5       3.328    0.338    0.887   -0.549   -1.663  4.115  0.069 
 N2 #13     C9 #11      3.936   -0.070    0.082   -0.151    0.000  3.984  0.070 
 N2 #13     N1 #12      4.209   -0.067    0.041   -0.108   49.871  4.028  0.072 
 N3 #14     C2 #4       3.893   -0.069    0.094   -0.162   22.199  3.984  0.070 
 N3 #14     C3 #5       4.356   -0.062    0.033   -0.095   -1.700  4.115  0.069 
 N3 #14     C4 #6       3.914   -0.062    0.130   -0.192   -1.417  4.115  0.069 
 N3 #14     C8 #10      3.119    0.593    1.276   -0.684    0.000  3.984  0.070 
 N3 #14     N2 #13      3.000    1.234    2.207   -0.973   52.241  4.028  0.072 
 O1 #15     C3 #5       3.667   -0.048    0.139   -0.187    1.077  3.916  0.061 
 O1 #15     C4 #6       4.080   -0.057    0.036   -0.093    1.292  3.916  0.061 
 O1 #15     C5 #7       3.595   -0.062    0.113   -0.174  -14.739  3.747  0.067 
 O1 #15     C7 #9       3.073    0.248    0.730   -0.482    0.000  3.747  0.067 
 O1 #15     C9 #11      3.336   -0.002    0.282   -0.284    0.000  3.747  0.067 
 O1 #15     N1 #12      2.743    1.703    2.816   -1.113  -40.647  3.805  0.067 
 O1 #15     N2 #13      3.824   -0.067    0.063   -0.130  -39.077  3.805  0.067 
 O1 #15     N3 #14      2.674    2.272    3.581   -1.309  -41.678  3.805  0.067 
 O2 #16     BR1 #1      3.529    0.083    0.804   -0.721    5.307  4.049  0.147 
 O2 #16     BR2 #2      4.835   -0.077    0.014   -0.092    3.888  4.049  0.147 
 O2 #16     C1 #3       2.993    0.577    1.244   -0.668  -19.066  3.823  0.068 
 O2 #16     C3 #5       2.758    2.370    3.688   -1.318    1.301  3.955  0.064 
 O2 #16     C4 #6       3.492    0.012    0.301   -0.290    1.375  3.955  0.064 
 O2 #16     C5 #7       4.046   -0.061    0.030   -0.091  -15.953  3.795  0.069 
 O2 #16     C6 #8       4.105   -0.058    0.025   -0.082  -12.518  3.795  0.069 
 O2 #16     C7 #9       3.644   -0.064    0.116   -0.180    0.000  3.795  0.069 
 O2 #16     N2 #13      3.744   -0.068    0.100   -0.168  -36.404  3.850  0.070 
 O2 #16     O1 #15      3.320   -0.057    0.182   -0.239   29.205  3.559  0.076 
 O3 #17     BR1 #1      3.929   -0.143    0.216   -0.359    4.774  4.049  0.147 
 O3 #17     C1 #3       3.239    0.117    0.518   -0.401  -17.640  3.823  0.068 
 O3 #17     C3 #5       3.514    0.002    0.280   -0.278    1.025  3.955  0.064 
 O3 #17     C7 #9       2.670    2.308    3.644   -1.337    0.000  3.795  0.069 
 O3 #17     O1 #15      3.213   -0.024    0.271   -0.295   30.161  3.559  0.076 
 O4 #18     BR2 #2      3.588    0.013    0.660   -0.647    5.221  4.049  0.147 
 O4 #18     C1 #3       4.337   -0.046    0.013   -0.060  -17.634  3.823  0.068 
 O4 #18     C3 #5       4.283   -0.053    0.023   -0.076    1.124  3.955  0.064 
 O4 #18     C4 #6       3.194    0.324    0.840   -0.516    1.126  3.955  0.064 
 O4 #18     C6 #8       3.619   -0.062    0.126   -0.188  -10.630  3.795  0.069 
 O4 #18     C8 #10      2.707    1.983    3.209   -1.226    0.000  3.795  0.069 
 O4 #18     N3 #14      3.864   -0.070    0.067   -0.137  -35.282  3.850  0.070 
 O5 #19     BR2 #2      4.281   -0.133    0.072   -0.204    4.385  4.049  0.147 
 O5 #19     C1 #3       2.747    1.797    2.953   -1.155  -27.654  3.823  0.068 
 O5 #19     C2 #4       3.400   -0.011    0.271   -0.282  -21.992  3.795  0.069 
 O5 #19     C3 #5       3.411    0.060    0.397   -0.337    1.407  3.955  0.064 
 O5 #19     C4 #6       2.985    0.923    1.719   -0.796    1.203  3.955  0.064 
 O5 #19     C6 #8       2.803    1.311    2.292   -0.982  -13.675  3.795  0.069 
 O5 #19     C8 #10      3.634   -0.064    0.120   -0.183    0.000  3.795  0.069 
 O5 #19     C9 #11      4.329   -0.046    0.012   -0.058    0.000  3.795  0.069 
 O5 #19     N1 #12      3.491   -0.027    0.238   -0.265  -39.001  3.850  0.070 
 O5 #19     N3 #14      3.136    0.299    0.829   -0.530  -43.343  3.850  0.070 
 O5 #19     O1 #15      3.166   -0.001    0.324   -0.325   30.600  3.559  0.076 
 O5 #19     O2 #16      2.916    0.402    1.023   -0.621   30.274  3.620  0.076 
 O6 #20     C1 #3       2.990    0.584    1.256   -0.671  -19.082  3.823  0.068 
 O6 #20     C5 #7       3.686   -0.067    0.100   -0.167  -13.119  3.795  0.069 
 O6 #20     C8 #10      4.119   -0.057    0.024   -0.081    0.000  3.795  0.069 
 O6 #20     C9 #11      2.688    2.146    3.427   -1.282    0.000  3.795  0.069 
 O6 #20     N2 #13      4.225   -0.055    0.021   -0.076  -32.302  3.850  0.070 
 O6 #20     O1 #15      2.865    0.405    1.025   -0.620   33.767  3.559  0.076 
 O7 #21     C1 #3       3.325    0.043    0.381   -0.339  -17.190  3.823  0.068 
 O7 #21     C4 #6       4.257   -0.055    0.025   -0.079    1.131  3.955  0.064 
 O7 #21     C5 #7       2.758    1.596    2.684   -1.088  -17.454  3.795  0.069 
 O7 #21     C8 #10      3.068    0.340    0.889   -0.549    0.000  3.795  0.069 
 O7 #21     C9 #11      3.473   -0.037    0.209   -0.246    0.000  3.795  0.069 
 O7 #21     N2 #13      2.647    2.993    4.563   -1.570  -51.205  3.850  0.070 
 O7 #21     O1 #15      3.503   -0.075    0.093   -0.168   27.702  3.559  0.076 
 O7 #21     O4 #18      3.200    0.012    0.353   -0.341   27.633  3.620  0.076 
 O7 #21     O5 #19      2.901    0.439    1.081   -0.642   30.425  3.620  0.076 
 H1 #22     BR1 #1      3.478   -0.004    0.227   -0.231    0.000  3.900  0.055 
 H1 #22     C1 #3       2.883    0.187    0.433   -0.246    0.000  3.633  0.027 
 H1 #22     C3 #5       2.771    0.534    0.909   -0.375    0.000  3.793  0.025 
 H1 #22     C4 #6       3.643   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H1 #22     C6 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H1 #22     C9 #11      2.794    0.270    0.560   -0.290    0.000  3.599  0.028 
 H1 #22     N1 #12      3.475   -0.024    0.055   -0.079    0.000  3.667  0.028 
 H2 #23     BR1 #1      4.329   -0.041    0.014   -0.055    0.000  3.900  0.055 
 H2 #23     C1 #3       2.620    0.696    1.150   -0.455    0.000  3.633  0.027 
 H2 #23     C3 #5       3.515   -0.017    0.064   -0.081    0.000  3.793  0.025 
 H2 #23     C6 #8       3.728   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H2 #23     C9 #11      3.612   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H2 #23     N1 #12      2.862    0.247    0.524   -0.277    0.000  3.667  0.028 
 H2 #23     O1 #15      2.759    0.076    0.298   -0.223    0.000  3.280  0.036 
 H2 #23     O3 #17      2.702    0.195    0.483   -0.288    0.000  3.368  0.034 
 H3 #24     BR1 #1      2.974    0.681    1.316   -0.634    0.000  3.900  0.055 
 H3 #24     C1 #3       3.455   -0.024    0.052   -0.076    0.000  3.633  0.027 
 H3 #24     C3 #5       2.953    0.226    0.476   -0.249    0.000  3.793  0.025 
 H3 #24     N1 #12      2.714    0.513    0.903   -0.389    0.000  3.667  0.028 
 H3 #24     O3 #17      2.580    0.403    0.791   -0.388    0.000  3.368  0.034 
 H4 #25     BR2 #2      2.837    1.253    2.112   -0.859    0.000  3.900  0.055 
 H4 #25     C4 #6       2.950    0.230    0.481   -0.251    0.000  3.793  0.025 
 H4 #25     C6 #8       3.535   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H4 #25     N2 #13      2.725    0.486    0.865   -0.379    0.000  3.667  0.028 
 H4 #25     O4 #18      2.436    0.842    1.401   -0.560    0.000  3.368  0.034 
 H5 #26     BR2 #2      4.208   -0.046    0.020   -0.067    0.000  3.900  0.055 
 H5 #26     C4 #6       3.557   -0.020    0.055   -0.075    0.000  3.793  0.025 
 H5 #26     C6 #8       2.767    0.311    0.620   -0.309    0.000  3.599  0.028 
 H5 #26     C9 #11      3.163    0.009    0.139   -0.130    0.000  3.599  0.028 
 H5 #26     N2 #13      2.880    0.224    0.490   -0.266    0.000  3.667  0.028 
 H5 #26     N3 #14      2.749    0.434    0.792   -0.358    0.000  3.667  0.028 
 H5 #26     O4 #18      2.972    0.007    0.163   -0.156    0.000  3.368  0.034 
 H5 #26     O6 #20      3.653   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H5 #26     O7 #21      2.488    0.651    1.140   -0.489    0.000  3.368  0.034 
 H6 #27     BR2 #2      3.215    0.184    0.569   -0.385    0.000  3.900  0.055 
 H6 #27     C3 #5       3.902   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H6 #27     C4 #6       2.827    0.416    0.746   -0.330    0.000  3.793  0.025 
 H6 #27     C6 #8       2.891    0.155    0.387   -0.233    0.000  3.599  0.028 
 H6 #27     C9 #11      2.691    0.456    0.825   -0.369    0.000  3.599  0.028 
 H6 #27     N2 #13      3.482   -0.024    0.053   -0.078    0.000  3.667  0.028 
 H6 #27     N3 #14      3.632   -0.028    0.031   -0.059    0.000  3.667  0.028 
 H7 #28     BR1 #1      4.233   -0.045    0.019   -0.064    0.000  3.900  0.055 
 H7 #28     BR2 #2      4.106   -0.050    0.028   -0.078    0.000  3.900  0.055 
 H7 #28     C1 #3       2.922    0.149    0.374   -0.226    0.000  3.633  0.027 
 H7 #28     C2 #4       3.036    0.054    0.224   -0.170    0.000  3.599  0.028 
 H7 #28     C3 #5       2.910    0.281    0.555   -0.274    0.000  3.793  0.025 
 H7 #28     C4 #6       2.807    0.454    0.799   -0.345    0.000  3.793  0.025 
 H7 #28     C5 #7       2.740    0.356    0.685   -0.328    0.000  3.599  0.028 
 H7 #28     C7 #9       3.054    0.046    0.210   -0.163    0.000  3.599  0.028 
 H7 #28     C8 #10      3.088    0.032    0.184   -0.152    0.000  3.599  0.028 
 H7 #28     N3 #14      3.426   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H7 #28     H1 #22      2.304    0.210    0.434   -0.224    0.000  2.970  0.022 
 H7 #28     H6 #27      2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H8 #29     C1 #3       3.455   -0.024    0.052   -0.076    0.000  3.633  0.027 
 H8 #29     C4 #6       3.813   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H8 #29     C5 #7       2.966    0.095    0.292   -0.197    0.000  3.599  0.028 
 H8 #29     C8 #10      2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H8 #29     N3 #14      2.600    0.850    1.361   -0.511    0.000  3.667  0.028 
 H8 #29     O6 #20      2.736    0.156    0.422   -0.266    0.000  3.368  0.034 
 H8 #29     O7 #21      3.445   -0.034    0.026   -0.059    0.000  3.368  0.034 
 H8 #29     H5 #26      2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H8 #29     H6 #27      2.372    0.132    0.317   -0.186    0.000  2.970  0.022 
 H9 #30     C1 #3       2.624    0.683    1.134   -0.450    0.000  3.633  0.027 
 H9 #30     C2 #4       3.309   -0.017    0.081   -0.097    0.000  3.599  0.028 
 H9 #30     C3 #5       3.917   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H9 #30     C4 #6       4.026   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H9 #30     C5 #7       3.522   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H9 #30     C7 #9       3.083    0.034    0.188   -0.154    0.000  3.599  0.028 
 H9 #30     N3 #14      2.807    0.328    0.641   -0.314    0.000  3.667  0.028 
 H9 #30     O1 #15      3.147   -0.034    0.061   -0.095    0.000  3.280  0.036 
 H9 #30     O6 #20      2.588    0.384    0.763   -0.380    0.000  3.368  0.034 
 H9 #30     H1 #22      2.546    0.025    0.143   -0.117    0.000  2.970  0.022 
 H9 #30     H2 #23      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAVXED

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         1    C3 #3         2    C4 #4         2
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    C10 #10       1    N1 #11       45    N2 #12       45
 N3 #13       45    N4 #14       45    O1 #15        7    O2 #16       32
 O3 #17       32    O4 #18       32    O5 #19       32    O6 #20       32
 O7 #21       32    O8 #22       32    O9 #23       32    H1 #24        5
 H2 #25        5    H3 #26        5    H4 #27        5    H5 #28        5
 H6 #29        5    H7 #30        5    H8 #31        5    H9 #32        5
 H10 #33       5    H11 #34       5    H12 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=OR   C2 #2       CR     C3 #3       C=C    C4 #4       C=C 
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     C10 #10     CR     N1 #11      NO2    N2 #12      NO2 
 N3 #13      NO2    N4 #14      NO2    O1 #15      O=CR   O2 #16      O2N 
 O3 #17      O2N    O4 #18      O2N    O5 #19      O2N    O6 #20      O2N 
 O7 #21      O2N    O8 #22      O2N    O9 #23      O2N    H1 #24      HC  
 H2 #25      HC     H3 #26      HC     H4 #27      HC     H5 #28      HC  
 H6 #29      HC     H7 #30      HC     H8 #31      HC     H9 #32      HC  
 H10 #33     HC     H11 #34     HC     H12 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.448    C2 #2      0.439    C3 #3     -0.276    C4 #4      0.066
 C5 #5      0.378    C6 #6      0.301    C7 #7      0.000    C8 #8      0.138
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.800    N2 #12     0.836
 N3 #13     0.800    N4 #14     0.800    O1 #15    -0.570    O2 #16    -0.520
 O3 #17    -0.520    O4 #18    -0.520    O5 #19    -0.520    O6 #20    -0.520
 O7 #21    -0.520    O8 #22    -0.520    O9 #23    -0.520    H1 #24     0.000
 H2 #25     0.000    H3 #26     0.000    H4 #27     0.000    H5 #28     0.000
 H6 #29     0.000    H7 #30     0.000    H8 #31     0.000    H9 #32     0.000
 H10 #33    0.000    H11 #34    0.000    H12 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.000    N2 #12     0.000
 N3 #13     0.000    N4 #14     0.000    O1 #15     0.000    O2 #16     0.000
 O3 #17     0.000    O4 #18     0.000    O5 #19     0.000    O6 #20     0.000
 O7 #21     0.000    O8 #22     0.000    O9 #23     0.000    H1 #24     0.000
 H2 #25     0.000    H3 #26     0.000    H4 #27     0.000    H5 #28     0.000
 H6 #29     0.000    H7 #30     0.000    H8 #31     0.000    H9 #32     0.000
 H10 #33    0.000    H11 #34    0.000    H12 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -64.35191
 
 Bond Stretching          8.87429
 Angle Bending           11.24041
 Out-of-Plane Bending     0.64756
 Stretch-Bend             2.90158
 Bond Torsion
     Rotatable Bonds      6.53776
     Ring Bonds           2.75918
     Total Torsion        9.29694
 Nonbonded
     vdW Repulsion      123.56059
     vdW Attraction     -69.99260
     Net vdW             53.56799
 Electrostatic         -150.88067
 
     RMS gradient =  2.47E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3    1     0      1.543    1.492    0.051     0.713     4.190
 C1 #1      C6 #6          3    1     0      1.540    1.492    0.048     0.632     4.190
 C1 #1      O1 #15         3    7     0      1.237    1.222    0.015     0.199    12.950
 C2 #2      C3 #3          1    2     0      1.536    1.482    0.054     0.867     4.539
 C2 #2      C7 #7          1    1     0      1.542    1.508    0.034     0.327     4.258
 C2 #2      N1 #11         1   45     0      1.549    1.480    0.069     1.163     3.844
 C3 #3      C4 #4          2    2     0      1.356    1.333    0.023     0.333     9.505
 C3 #3      C8 #8          2    1     0      1.521    1.482    0.039     0.457     4.539
 C4 #4      C5 #5          2    1     0      1.519    1.482    0.037     0.413     4.539
 C4 #4      N2 #12         2   45     0      1.450    1.430    0.020     0.131     4.725
 C5 #5      C6 #6          1    1     0      1.560    1.508    0.052     0.748     4.258
 C5 #5      C9 #9          1    1     0      1.561    1.508    0.053     0.775     4.258
 C5 #5      N3 #13         1   45     0      1.541    1.480    0.061     0.900     3.844
 C6 #6      C10 #10        1    1     0      1.554    1.508    0.046     0.590     4.258
 C6 #6      N4 #14         1   45     0      1.527    1.480    0.047     0.556     3.844
 C7 #7      H10 #33        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #7      H11 #34        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #7      H12 #35        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #8      H7 #30         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #8      H8 #31         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      H9 #32         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #9      H1 #24         1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      H2 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #9      H3 #26         1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #10    H4 #27         1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #10    H5 #28         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #10    H6 #29         1    5     0      1.098    1.093    0.005     0.008     4.766
 N1 #11     O2 #16        45   32     0      1.237    1.233    0.004     0.010     9.420
 N1 #11     O3 #17        45   32     0      1.238    1.233    0.005     0.017     9.420
 N2 #12     O4 #18        45   32     0      1.232    1.233   -0.001     0.001     9.420
 N2 #12     O5 #19        45   32     0      1.234    1.233    0.001     0.001     9.420
 N3 #13     O6 #20        45   32     0      1.234    1.233    0.001     0.000     9.420
 N3 #13     O7 #21        45   32     0      1.235    1.233    0.002     0.003     9.420
 N4 #14     O8 #22        45   32     0      1.236    1.233    0.003     0.004     9.420
 N4 #14     O9 #23        45   32     0      1.234    1.233    0.001     0.000     9.420

      TOTAL BOND STRAIN ENERGY =     8.8743


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     1    3    1    0     120.392    118.016      2.376      0.140      1.151
 C2   C1 #1      O1     1    3    7    0     120.022    124.410     -4.388      0.408      0.938
 C6   C1 #1      O1     1    3    7    0     119.332    124.410     -5.078      0.549      0.938
 C1   C2 #2      C3     3    1    2    0     114.493    104.829      9.664      1.274      0.667
 C1   C2 #2      C7     3    1    1    0     109.977    107.517      2.460      0.101      0.777
 C1   C2 #2      N1     3    1   45    0     103.260    104.281     -1.021      0.028      1.221
 C3   C2 #2      C7     2    1    1    0     112.454    109.445      3.009      0.143      0.736
 C3   C2 #2      N1     2    1   45    0     107.870    103.978      3.892      0.398      1.232
 C7   C2 #2      N1     1    1   45    0     108.183    105.028      3.155      0.255      1.197
 C2   C3 #3      C4     1    2    2    0     120.758    122.141     -1.383      0.028      0.672
 C2   C3 #3      C8     1    2    1    0     115.080    118.043     -2.963      0.148      0.752
 C4   C3 #3      C8     2    2    1    0     124.150    122.141      2.009      0.059      0.672
 C3   C4 #4      C5     2    2    1    0     128.761    122.141      6.620      0.616      0.672
 C3   C4 #4      N2     2    2   45    0     117.612    109.231      8.381      1.731      1.194
 C5   C4 #4      N2     1    2   45    0     113.580    109.921      3.659      0.321      1.121
 C4   C5 #5      C6     2    1    1    0     112.079    109.445      2.634      0.110      0.736
 C4   C5 #5      C9     2    1    1    0     113.248    109.445      3.803      0.227      0.736
 C4   C5 #5      N3     2    1   45    0     105.314    103.978      1.336      0.048      1.232
 C6   C5 #5      C9     1    1    1    0     112.438    109.608      2.830      0.146      0.851
 C6   C5 #5      N3     1    1   45    0     105.876    105.028      0.848      0.019      1.197
 C9   C5 #5      N3     1    1   45    0     107.212    105.028      2.184      0.123      1.197
 C1   C6 #6      C5     3    1    1    0     115.460    107.517      7.943      1.015      0.777
 C1   C6 #6      C10    3    1    1    0     109.039    107.517      1.522      0.039      0.777
 C1   C6 #6      N4     3    1   45    0     102.892    104.281     -1.389      0.052      1.221
 C5   C6 #6      C10    1    1    1    0     114.230    109.608      4.622      0.386      0.851
 C5   C6 #6      N4     1    1   45    0     106.982    105.028      1.954      0.099      1.197
 C10  C6 #6      N4     1    1   45    0     107.284    105.028      2.256      0.131      1.197
 C2   C7 #7      H10    1    1    5    0     112.366    110.549      1.817      0.045      0.636
 C2   C7 #7      H11    1    1    5    0     112.248    110.549      1.699      0.040      0.636
 C2   C7 #7      H12    1    1    5    0     111.653    110.549      1.104      0.017      0.636
 H10  C7 #7      H11    5    1    5    0     106.115    108.836     -2.721      0.085      0.516
 H10  C7 #7      H12    5    1    5    0     106.808    108.836     -2.028      0.047      0.516
 H11  C7 #7      H12    5    1    5    0     107.273    108.836     -1.563      0.028      0.516
 C3   C8 #8      H7     2    1    5    0     111.311    110.292      1.019      0.014      0.632
 C3   C8 #8      H8     2    1    5    0     109.943    110.292     -0.349      0.002      0.632
 C3   C8 #8      H9     2    1    5    0     113.486    110.292      3.194      0.138      0.632
 H7   C8 #8      H8     5    1    5    0     108.200    108.836     -0.636      0.005      0.516
 H7   C8 #8      H9     5    1    5    0     105.577    108.836     -3.259      0.123      0.516
 H8   C8 #8      H9     5    1    5    0     108.091    108.836     -0.745      0.006      0.516
 C5   C9 #9      H1     1    1    5    0     111.936    110.549      1.387      0.027      0.636
 C5   C9 #9      H2     1    1    5    0     111.812    110.549      1.263      0.022      0.636
 C5   C9 #9      H3     1    1    5    0     112.669    110.549      2.120      0.062      0.636
 H1   C9 #9      H2     5    1    5    0     107.476    108.836     -1.360      0.021      0.516
 H1   C9 #9      H3     5    1    5    0     106.268    108.836     -2.568      0.076      0.516
 H2   C9 #9      H3     5    1    5    0     106.290    108.836     -2.546      0.075      0.516
 C6   C10 #10    H4     1    1    5    0     111.607    110.549      1.058      0.016      0.636
 C6   C10 #10    H5     1    1    5    0     112.204    110.549      1.655      0.038      0.636
 C6   C10 #10    H6     1    1    5    0     112.106    110.549      1.557      0.033      0.636
 H4   C10 #10    H5     5    1    5    0     108.019    108.836     -0.817      0.008      0.516
 H4   C10 #10    H6     5    1    5    0     105.485    108.836     -3.351      0.130      0.516
 H5   C10 #10    H6     5    1    5    0     107.054    108.836     -1.782      0.036      0.516
 C2   N1 #11     O2     1   45   32    0     116.802    118.182     -1.380      0.053      1.260
 C2   N1 #11     O3     1   45   32    0     118.528    118.182      0.346      0.003      1.260
 O2   N1 #11     O3    32   45   32    0     124.631    128.036     -3.405      0.382      1.467
 C4   N2 #12     O4     2   45   32    0     116.524    118.082     -1.558      0.070      1.294
 C4   N2 #12     O5     2   45   32    0     116.719    118.082     -1.363      0.053      1.294
 O4   N2 #12     O5    32   45   32    0     126.685    128.036     -1.351      0.059      1.467
 C5   N3 #13     O6     1   45   32    0     116.410    118.182     -1.772      0.088      1.260
 C5   N3 #13     O7     1   45   32    0     118.359    118.182      0.177      0.001      1.260
 O6   N3 #13     O7    32   45   32    0     125.023    128.036     -3.013      0.298      1.467
 C6   N4 #14     O8     1   45   32    0     116.389    118.182     -1.793      0.090      1.260
 C6   N4 #14     O9     1   45   32    0     119.109    118.182      0.927      0.024      1.260
 O8   N4 #14     O9    32   45   32    0     124.416    128.036     -3.620      0.432      1.467

     TOTAL ANGLE STRAIN ENERGY =    11.2404


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     1    3    1    0     120.392      2.376      0.051      0.109      0.358
 C6   C1 #1      C2     1    3    1    0     120.392      2.376      0.048      0.103      0.358
 C2   C1 #1      O1     1    3    7    0     120.022     -4.388      0.051     -0.087      0.154
 O1   C1 #1      C2     7    3    1    0     120.022     -4.388      0.015     -0.140      0.856
 C6   C1 #1      O1     1    3    7    0     119.332     -5.078      0.048     -0.094      0.154
 O1   C1 #1      C6     7    3    1    0     119.332     -5.078      0.015     -0.162      0.856
 C1   C2 #2      C3     3    1    2    0     114.493      9.664      0.051      0.027      0.022
 C3   C2 #2      C1     2    1    3    0     114.493      9.664      0.054      0.272      0.206
 C1   C2 #2      C7     3    1    1    0     109.977      2.460      0.051      0.029      0.092
 C7   C2 #2      C1     1    1    3    0     109.977      2.460      0.034      0.044      0.211
 C1   C2 #2      N1     3    1   45    0     103.260     -1.021      0.051     -0.039      0.300
 N1   C2 #2      C1    45    1    3    0     103.260     -1.021      0.069     -0.053      0.300
 C3   C2 #2      C7     2    1    1    0     112.454      3.009      0.054      0.081      0.197
 C7   C2 #2      C3     1    1    2    0     112.454      3.009      0.034      0.035      0.136
 C3   C2 #2      N1     2    1   45    0     107.870      3.892      0.054      0.159      0.300
 N1   C2 #2      C3    45    1    2    0     107.870      3.892      0.069      0.204      0.300
 C7   C2 #2      N1     1    1   45    0     108.183      3.155      0.034      0.080      0.300
 N1   C2 #2      C7    45    1    1    0     108.183      3.155      0.069      0.165      0.300
 C2   C3 #3      C4     1    2    2    0     120.758     -1.383      0.054     -0.038      0.203
 C4   C3 #3      C2     2    2    1    0     120.758     -1.383      0.023     -0.016      0.207
 C2   C3 #3      C8     1    2    1    0     115.080     -2.963      0.054     -0.101      0.250
 C8   C3 #3      C2     1    2    1    0     115.080     -2.963      0.039     -0.072      0.250
 C4   C3 #3      C8     2    2    1    0     124.150      2.009      0.023      0.024      0.207
 C8   C3 #3      C4     1    2    2    0     124.150      2.009      0.039      0.040      0.203
 C3   C4 #4      C5     2    2    1    0     128.761      6.620      0.023      0.078      0.207
 C5   C4 #4      C3     1    2    2    0     128.761      6.620      0.037      0.125      0.203
 C3   C4 #4      N2     2    2   45    0     117.612      8.381      0.023      0.143      0.300
 N2   C4 #4      C3    45    2    2    0     117.612      8.381      0.020      0.127      0.300
 C5   C4 #4      N2     1    2   45    0     113.580      3.659      0.037      0.102      0.300
 N2   C4 #4      C5    45    2    1    0     113.580      3.659      0.020      0.055      0.300
 C4   C5 #5      C6     2    1    1    0     112.079      2.634      0.037      0.048      0.197
 C6   C5 #5      C4     1    1    2    0     112.079      2.634      0.052      0.047      0.136
 C4   C5 #5      C9     2    1    1    0     113.248      3.803      0.037      0.069      0.197
 C9   C5 #5      C4     1    1    2    0     113.248      3.803      0.053      0.069      0.136
 C4   C5 #5      N3     2    1   45    0     105.314      1.336      0.037      0.037      0.300
 N3   C5 #5      C4    45    1    2    0     105.314      1.336      0.061      0.061      0.300
 C6   C5 #5      C9     1    1    1    0     112.438      2.830      0.052      0.076      0.206
 C9   C5 #5      C6     1    1    1    0     112.438      2.830      0.053      0.078      0.206
 C6   C5 #5      N3     1    1   45    0     105.876      0.848      0.052      0.033      0.300
 N3   C5 #5      C6    45    1    1    0     105.876      0.848      0.061      0.039      0.300
 C9   C5 #5      N3     1    1   45    0     107.212      2.184      0.053      0.087      0.300
 N3   C5 #5      C9    45    1    1    0     107.212      2.184      0.061      0.100      0.300
 C1   C6 #6      C5     3    1    1    0     115.460      7.943      0.048      0.088      0.092
 C5   C6 #6      C1     1    1    3    0     115.460      7.943      0.052      0.219      0.211
 C1   C6 #6      C10    3    1    1    0     109.039      1.522      0.048      0.017      0.092
 C10  C6 #6      C1     1    1    3    0     109.039      1.522      0.046      0.037      0.211
 C1   C6 #6      N4     3    1   45    0     102.892     -1.389      0.048     -0.050      0.300
 N4   C6 #6      C1    45    1    3    0     102.892     -1.389      0.047     -0.049      0.300
 C5   C6 #6      C10    1    1    1    0     114.230      4.622      0.052      0.124      0.206
 C10  C6 #6      C5     1    1    1    0     114.230      4.622      0.046      0.110      0.206
 C5   C6 #6      N4     1    1   45    0     106.982      1.954      0.052      0.077      0.300
 N4   C6 #6      C5    45    1    1    0     106.982      1.954      0.047      0.069      0.300
 C10  C6 #6      N4     1    1   45    0     107.284      2.256      0.046      0.078      0.300
 N4   C6 #6      C10   45    1    1    0     107.284      2.256      0.047      0.080      0.300
 C2   C7 #7      H10    1    1    5    0     112.366      1.817      0.034      0.035      0.227
 H10  C7 #7      C2     5    1    1    0     112.366      1.817     -0.001      0.000      0.070
 C2   C7 #7      H11    1    1    5    0     112.248      1.699      0.034      0.033      0.227
 H11  C7 #7      C2     5    1    1    0     112.248      1.699      0.004      0.001      0.070
 C2   C7 #7      H12    1    1    5    0     111.653      1.104      0.034      0.021      0.227
 H12  C7 #7      C2     5    1    1    0     111.653      1.104      0.004      0.001      0.070
 H10  C7 #7      H11    5    1    5    0     106.115     -2.721     -0.001      0.000      0.115
 H11  C7 #7      H10    5    1    5    0     106.115     -2.721      0.004     -0.003      0.115
 H10  C7 #7      H12    5    1    5    0     106.808     -2.028     -0.001      0.000      0.115
 H12  C7 #7      H10    5    1    5    0     106.808     -2.028      0.004     -0.002      0.115
 H11  C7 #7      H12    5    1    5    0     107.273     -1.563      0.004     -0.002      0.115
 H12  C7 #7      H11    5    1    5    0     107.273     -1.563      0.004     -0.002      0.115
 C3   C8 #8      H7     2    1    5    0     111.311      1.019      0.039      0.023      0.234
 H7   C8 #8      C3     5    1    2    0     111.311      1.019      0.001      0.000      0.088
 C3   C8 #8      H8     2    1    5    0     109.943     -0.349      0.039     -0.008      0.234
 H8   C8 #8      C3     5    1    2    0     109.943     -0.349      0.002      0.000      0.088
 C3   C8 #8      H9     2    1    5    0     113.486      3.194      0.039      0.073      0.234
 H9   C8 #8      C3     5    1    2    0     113.486      3.194      0.000      0.000      0.088
 H7   C8 #8      H8     5    1    5    0     108.200     -0.636      0.001      0.000      0.115
 H8   C8 #8      H7     5    1    5    0     108.200     -0.636      0.002      0.000      0.115
 H7   C8 #8      H9     5    1    5    0     105.577     -3.259      0.001     -0.001      0.115
 H9   C8 #8      H7     5    1    5    0     105.577     -3.259      0.000      0.000      0.115
 H8   C8 #8      H9     5    1    5    0     108.091     -0.745      0.002      0.000      0.115
 H9   C8 #8      H8     5    1    5    0     108.091     -0.745      0.000      0.000      0.115
 C5   C9 #9      H1     1    1    5    0     111.936      1.387      0.053      0.042      0.227
 H1   C9 #9      C5     5    1    1    0     111.936      1.387      0.003      0.001      0.070
 C5   C9 #9      H2     1    1    5    0     111.812      1.263      0.053      0.038      0.227
 H2   C9 #9      C5     5    1    1    0     111.812      1.263      0.003      0.001      0.070
 C5   C9 #9      H3     1    1    5    0     112.669      2.120      0.053      0.064      0.227
 H3   C9 #9      C5     5    1    1    0     112.669      2.120      0.004      0.001      0.070
 H1   C9 #9      H2     5    1    5    0     107.476     -1.360      0.003     -0.001      0.115
 H2   C9 #9      H1     5    1    5    0     107.476     -1.360      0.003     -0.001      0.115
 H1   C9 #9      H3     5    1    5    0     106.268     -2.568      0.003     -0.002      0.115
 H3   C9 #9      H1     5    1    5    0     106.268     -2.568      0.004     -0.003      0.115
 H2   C9 #9      H3     5    1    5    0     106.290     -2.546      0.003     -0.002      0.115
 H3   C9 #9      H2     5    1    5    0     106.290     -2.546      0.004     -0.003      0.115
 C6   C10 #10    H4     1    1    5    0     111.607      1.058      0.046      0.028      0.227
 H4   C10 #10    C6     5    1    1    0     111.607      1.058      0.003      0.000      0.070
 C6   C10 #10    H5     1    1    5    0     112.204      1.655      0.046      0.043      0.227
 H5   C10 #10    C6     5    1    1    0     112.204      1.655      0.002      0.001      0.070
 C6   C10 #10    H6     1    1    5    0     112.106      1.557      0.046      0.041      0.227
 H6   C10 #10    C6     5    1    1    0     112.106      1.557      0.005      0.001      0.070
 H4   C10 #10    H5     5    1    5    0     108.019     -0.817      0.003     -0.001      0.115
 H5   C10 #10    H4     5    1    5    0     108.019     -0.817      0.002     -0.001      0.115
 H4   C10 #10    H6     5    1    5    0     105.485     -3.351      0.003     -0.003      0.115
 H6   C10 #10    H4     5    1    5    0     105.485     -3.351      0.005     -0.005      0.115
 H5   C10 #10    H6     5    1    5    0     107.054     -1.782      0.002     -0.001      0.115
 H6   C10 #10    H5     5    1    5    0     107.054     -1.782      0.005     -0.002      0.115
 C2   N1 #11     O2     1   45   32    0     116.802     -1.380      0.069     -0.072      0.300
 O2   N1 #11     C2    32   45    1    0     116.802     -1.380      0.004     -0.004      0.300
 C2   N1 #11     O3     1   45   32    0     118.528      0.346      0.069      0.018      0.300
 O3   N1 #11     C2    32   45    1    0     118.528      0.346      0.005      0.001      0.300
 O2   N1 #11     O3    32   45   32    0     124.631     -3.405      0.004     -0.010      0.300
 O3   N1 #11     O2    32   45   32    0     124.631     -3.405      0.005     -0.013      0.300
 C4   N2 #12     O4     2   45   32    0     116.524     -1.558      0.020     -0.024      0.300
 O4   N2 #12     C4    32   45    2    0     116.524     -1.558     -0.001      0.002      0.300
 C4   N2 #12     O5     2   45   32    0     116.719     -1.363      0.020     -0.021      0.300
 O5   N2 #12     C4    32   45    2    0     116.719     -1.363      0.001     -0.001      0.300
 O4   N2 #12     O5    32   45   32    0     126.685     -1.351     -0.001      0.001      0.300
 O5   N2 #12     O4    32   45   32    0     126.685     -1.351      0.001     -0.001      0.300
 C5   N3 #13     O6     1   45   32    0     116.410     -1.772      0.061     -0.081      0.300
 O6   N3 #13     C5    32   45    1    0     116.410     -1.772      0.001     -0.001      0.300
 C5   N3 #13     O7     1   45   32    0     118.359      0.177      0.061      0.008      0.300
 O7   N3 #13     C5    32   45    1    0     118.359      0.177      0.002      0.000      0.300
 O6   N3 #13     O7    32   45   32    0     125.023     -3.013      0.001     -0.001      0.300
 O7   N3 #13     O6    32   45   32    0     125.023     -3.013      0.002     -0.005      0.300
 C6   N4 #14     O8     1   45   32    0     116.389     -1.793      0.047     -0.063      0.300
 O8   N4 #14     C6    32   45    1    0     116.389     -1.793      0.003     -0.003      0.300
 C6   N4 #14     O9     1   45   32    0     119.109      0.927      0.047      0.033      0.300
 O9   N4 #14     C6    32   45    1    0     119.109      0.927      0.001      0.000      0.300
 O8   N4 #14     O9    32   45   32    0     124.416     -3.620      0.003     -0.007      0.300
 O9   N4 #14     O8    32   45   32    0     124.416     -3.620      0.001     -0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.9016


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   O1 #15         1  3  1  7         5.038       0.081      0.146
 C2   C1   O1   C6 #6          1  3  7  1        -5.019       0.081      0.146
 C6   C1   O1   C2 #2          1  3  7  1         4.985       0.080      0.146
 C2   C3   C4   C8 #8          1  2  2  1         1.050       0.001      0.030
 C2   C3   C8   C4 #4          1  2  1  2        -0.996       0.001      0.030
 C4   C3   C8   C2 #2          2  2  1  1         1.090       0.001      0.030
 C3   C4   C5   N2 #12         2  2  1 45        -2.338       0.002      0.020
 C3   C4   N2   C5 #5          2  2 45  1         2.058       0.002      0.020
 C5   C4   N2   C3 #3          1  2 45  2        -1.989       0.002      0.020
 C2   N1   O2   O3 #17         1 45 32 32        -1.900       0.012      0.150
 C2   N1   O3   O2 #16         1 45 32 32         1.930       0.012      0.150
 O2   N1   O3   C2 #2         32 45 32  1        -2.061       0.014      0.150
 C4   N2   O4   O5 #19         2 45 32 32        -2.586       0.022      0.150
 C4   N2   O5   O4 #18         2 45 32 32         2.590       0.022      0.150
 O4   N2   O5   C4 #4         32 45 32  2        -2.885       0.027      0.150
 C5   N3   O6   O7 #21         1 45 32 32        -4.381       0.063      0.150
 C5   N3   O7   O6 #20         1 45 32 32         4.459       0.065      0.150
 O6   N3   O7   C5 #5         32 45 32  1        -4.792       0.076      0.150
 C6   N4   O8   O9 #23         1 45 32 32        -2.820       0.026      0.150
 C6   N4   O9   O8 #22         1 45 32 32         2.892       0.028      0.150
 O8   N4   O9   C6 #6         32 45 32  1        -3.063       0.031      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.6476


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        3   1   2   2     0       0.286    -1.004  -0.577  -0.482  -0.427
 C1   C2 #2      C3 #3      C8        3   1   2   1     0    -178.555     0.000   0.565  -0.554   0.234
 C1   C2 #2      C7 #7      H10       3   1   1   5     0     -76.300    -0.104  -0.256   0.058   0.000
 C1   C2 #2      C7 #7      H11       3   1   1   5     0     164.187    -0.001  -0.256   0.058   0.000
 C1   C2 #2      C7 #7      H12       3   1   1   5     0      43.686    -0.193  -0.256   0.058   0.000
 C1   C2 #2      N1 #11     O2        3   1  45  32     0      69.635     0.006   0.000   0.000   0.100
 C1   C2 #2      N1 #11     O3        3   1  45  32     0    -112.528     0.096   0.000   0.000   0.100
 C1   C6 #6      C5 #5      C4        3   1   1   2     0     -28.968     0.158   0.000   0.000   0.300
 C1   C6 #6      C5 #5      C9        3   1   1   1     0    -157.895     0.023   0.066  -0.156   0.143
 C1   C6 #6      C5 #5      N3        3   1   1  45     0      85.343     0.114   0.000   0.000   0.300
 C1   C6 #6      C10 #10    H4        3   1   1   5     0     -59.952    -0.149  -0.256   0.058   0.000
 C1   C6 #6      C10 #10    H5        3   1   1   5     0     178.646     0.000  -0.256   0.058   0.000
 C1   C6 #6      C10 #10    H6        3   1   1   5     0      58.136    -0.154  -0.256   0.058   0.000
 C1   C6 #6      N4 #14     O8        3   1  45  32     0      64.453     0.001   0.000   0.000   0.100
 C1   C6 #6      N4 #14     O9        3   1  45  32     0    -118.776     0.100   0.000   0.000   0.100
 C2   C1 #1      C6 #6      C5        1   3   1   1     0      33.641     0.370   0.103   0.177   0.545
 C2   C1 #1      C6 #6      C10       1   3   1   1     0     163.817     0.108   0.103   0.177   0.545
 C2   C1 #1      C6 #6      N4        1   3   1  45     0     -82.516     0.170   0.000   0.000   0.550
 C2   C3 #3      C4 #4      C5        1   2   2   1     0       1.960    -0.389  -0.403  12.000   0.000
 C2   C3 #3      C4 #4      N2        1   2   2  45     0     179.321     0.002   0.000  12.000   0.000
 C2   C3 #3      C8 #8      H7        1   2   1   5     0      41.939    -0.037   0.000  -0.184   0.220
 C2   C3 #3      C8 #8      H8        1   2   1   5     0     -77.941    -0.131   0.000  -0.184   0.220
 C2   C3 #3      C8 #8      H9        1   2   1   5     0     160.872     0.031   0.000  -0.184   0.220
 C3   C2 #2      C1 #1      C6        2   1   3   1     0     -18.502     0.431   0.000   0.000   0.550
 C3   C2 #2      C1 #1      O1        2   1   3   7     0     167.319     0.056  -0.758   0.112   0.563
 C3   C2 #2      C7 #7      H10       2   1   1   5     0      52.570     0.004   0.321  -0.411   0.144
 C3   C2 #2      C7 #7      H11       2   1   1   5     0     -66.943    -0.120   0.321  -0.411   0.144
 C3   C2 #2      C7 #7      H12       2   1   1   5     0     172.555     0.000   0.321  -0.411   0.144
 C3   C2 #2      N1 #11     O2        2   1  45  32     0     -51.933     0.004   0.000   0.000   0.100
 C3   C2 #2      N1 #11     O3        2   1  45  32     0     125.905     0.098   0.000   0.000   0.100
 C3   C4 #4      C5 #5      C6        2   2   1   1     0      12.880    -1.035  -0.494   0.274  -0.630
 C3   C4 #4      C5 #5      C9        2   2   1   1     0     141.382    -0.400  -0.494   0.274  -0.630
 C3   C4 #4      C5 #5      N3        2   2   1  45     0    -101.774    -0.513   0.000   0.000  -0.650
 C3   C4 #4      N2 #12     O4        2   2  45  32     0     115.398     1.805   0.000   2.212   0.000
 C3   C4 #4      N2 #12     O5        2   2  45  32     0     -67.497     1.888   0.000   2.212   0.000
 C4   C3 #3      C2 #2      C7        2   2   1   1     0    -126.192    -0.536  -0.494   0.274  -0.630
 C4   C3 #3      C2 #2      N1        2   2   1  45     0     114.598    -0.637   0.000   0.000  -0.650
 C4   C3 #3      C8 #8      H7        2   2   1   5     0    -136.858    -0.561   0.501  -0.410  -0.535
 C4   C3 #3      C8 #8      H8        2   2   1   5     0     103.262    -0.634   0.501  -0.410  -0.535
 C4   C3 #3      C8 #8      H9        2   2   1   5     0     -17.925     0.024   0.501  -0.410  -0.535
 C4   C5 #5      C6 #6      C10       2   1   1   1     0    -156.592     0.250  -0.295   0.438   0.584
 C4   C5 #5      C6 #6      N4        2   1   1  45     0      84.847     0.110   0.000   0.000   0.300
 C4   C5 #5      C9 #9      H1        2   1   1   5     0     -53.727    -0.008   0.321  -0.411   0.144
 C4   C5 #5      C9 #9      H2        2   1   1   5     0    -174.383     0.000   0.321  -0.411   0.144
 C4   C5 #5      C9 #9      H3        2   1   1   5     0      65.975    -0.114   0.321  -0.411   0.144
 C4   C5 #5      N3 #13     O6        2   1  45  32     0      52.375     0.004   0.000   0.000   0.100
 C4   C5 #5      N3 #13     O7        2   1  45  32     0    -132.605     0.089   0.000   0.000   0.100
 C5   C4 #4      C3 #3      C8        1   2   2   1     0    -179.308     0.002  -0.403  12.000   0.000
 C5   C4 #4      N2 #12     O4        1   2  45  32     0     -66.847     1.860   0.000   2.200   0.000
 C5   C4 #4      N2 #12     O5        1   2  45  32     0     110.258     1.936   0.000   2.200   0.000
 C5   C6 #6      C1 #1      O1        1   1   3   7     0    -152.140     0.222   0.825   0.139   0.325
 C5   C6 #6      C10 #10    H4        1   1   1   5     0      70.891    -0.118   0.639  -0.630   0.264
 C5   C6 #6      C10 #10    H5        1   1   1   5     0     -50.510     0.163   0.639  -0.630   0.264
 C5   C6 #6      C10 #10    H6        1   1   1   5     0    -171.020     0.003   0.639  -0.630   0.264
 C5   C6 #6      N4 #14     O8        1   1  45  32     0     -57.621     0.000   0.000   0.000   0.100
 C5   C6 #6      N4 #14     O9        1   1  45  32     0     119.151     0.100   0.000   0.000   0.100
 C6   C1 #1      C2 #2      C7        1   3   1   1     0     109.247     0.695   0.103   0.177   0.545
 C6   C1 #1      C2 #2      N1        1   3   1  45     0    -135.489     0.464   0.000   0.000   0.550
 C6   C5 #5      C4 #4      N2        1   1   2  45     0    -164.568     0.000   0.000   0.000   0.000
 C6   C5 #5      C9 #9      H1        1   1   1   5     0      74.590    -0.144   0.639  -0.630   0.264
 C6   C5 #5      C9 #9      H2        1   1   1   5     0     -46.066     0.248   0.639  -0.630   0.264
 C6   C5 #5      C9 #9      H3        1   1   1   5     0    -165.708     0.007   0.639  -0.630   0.264
 C6   C5 #5      N3 #13     O6        1   1  45  32     0     -66.511     0.003   0.000   0.000   0.100
 C6   C5 #5      N3 #13     O7        1   1  45  32     0     108.509     0.091   0.000   0.000   0.100
 C7   C2 #2      C1 #1      O1        1   1   3   7     0     -64.932     0.707   0.825   0.139   0.325
 C7   C2 #2      C3 #3      C8        1   1   2   1     0      54.967     0.533   0.419   0.296   0.282
 C7   C2 #2      N1 #11     O2        1   1  45  32     0    -173.823     0.003   0.000   0.000   0.100
 C7   C2 #2      N1 #11     O3        1   1  45  32     0       4.014     0.099   0.000   0.000   0.100
 C8   C3 #3      C2 #2      N1        1   2   1  45     0     -64.243     0.000   0.000   0.000   0.000
 C8   C3 #3      C4 #4      N2        1   2   2  45     0      -1.947     0.014   0.000  12.000   0.000
 C9   C5 #5      C4 #4      N2        1   1   2  45     0     -36.066     0.000   0.000   0.000   0.000
 C9   C5 #5      C6 #6      C10       1   1   1   1     0      74.481     0.743   0.103   0.681   0.332
 C9   C5 #5      C6 #6      N4        1   1   1  45     0     -44.081     0.049   0.000   0.000   0.300
 C9   C5 #5      N3 #13     O6        1   1  45  32     0     173.256     0.003   0.000   0.000   0.100
 C9   C5 #5      N3 #13     O7        1   1  45  32     0     -11.724     0.091   0.000   0.000   0.100
 C10  C6 #6      C1 #1      O1        1   1   3   7     0     -21.964     1.043   0.825   0.139   0.325
 C10  C6 #6      C5 #5      N3        1   1   1  45     0     -42.281     0.060   0.000   0.000   0.300
 C10  C6 #6      N4 #14     O8        1   1  45  32     0     179.394     0.000   0.000   0.000   0.100
 C10  C6 #6      N4 #14     O9        1   1  45  32     0      -3.834     0.099   0.000   0.000   0.100
 N1   C2 #2      C1 #1      O1       45   1   3   7     0      50.332     0.262   0.000   0.400   0.400
 N1   C2 #2      C7 #7      H10      45   1   1   5     0     171.596     0.014   0.000   0.000   0.300
 N1   C2 #2      C7 #7      H11      45   1   1   5     0      52.084     0.013   0.000   0.000   0.300
 N1   C2 #2      C7 #7      H12      45   1   1   5     0     -68.418     0.014   0.000   0.000   0.300
 N2   C4 #4      C5 #5      N3       45   2   1  45     0      80.777     0.000   0.000   0.000   0.000
 N3   C5 #5      C6 #6      N4       45   1   1  45     0    -160.842     0.069   0.000   0.000   0.300
 N3   C5 #5      C9 #9      H1       45   1   1   5     0    -169.449     0.022   0.000   0.000   0.300
 N3   C5 #5      C9 #9      H2       45   1   1   5     0      69.895     0.020   0.000   0.000   0.300
 N3   C5 #5      C9 #9      H3       45   1   1   5     0     -49.748     0.021   0.000   0.000   0.300
 N4   C6 #6      C1 #1      O1       45   1   3   7     0      91.703     0.617   0.000   0.400   0.400
 N4   C6 #6      C10 #10    H4       45   1   1   5     0    -170.719     0.017   0.000   0.000   0.300
 N4   C6 #6      C10 #10    H5       45   1   1   5     0      67.880     0.013   0.000   0.000   0.300
 N4   C6 #6      C10 #10    H6       45   1   1   5     0     -52.630     0.011   0.000   0.000   0.300

   TOTAL TORSION STRAIN ENERGY =     9.2969


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -90.775    53.568   123.561   -69.993  -150.881     6.538

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.879    2.254    3.556   -1.302    2.521  4.095  0.067 
 C5 #5      C2 #2       3.096    0.538    1.184   -0.646   13.165  3.938  0.068 
 C6 #6      C3 #3       2.992    1.356    2.337   -0.981   -6.815  4.075  0.067 
 C7 #7      C4 #4       3.646   -0.009    0.266   -0.275    0.000  4.075  0.067 
 C7 #7      C5 #5       4.269   -0.056    0.024   -0.080    0.000  3.938  0.068 
 C7 #7      C6 #6       3.640   -0.044    0.182   -0.226    0.000  3.938  0.068 
 C8 #8      C1 #1       3.962   -0.068    0.068   -0.135    3.844  3.961  0.068 
 C8 #8      C5 #5       3.994   -0.067    0.056   -0.123    3.220  3.938  0.068 
 C8 #8      C6 #6       4.505   -0.044    0.012   -0.056    3.034  3.938  0.068 
 C8 #8      C7 #7       3.057    0.651    1.351   -0.700    0.000  3.938  0.068 
 C9 #9      C1 #1       3.959   -0.068    0.068   -0.136    0.000  3.961  0.068 
 C9 #9      C2 #2       4.466   -0.046    0.013   -0.059    0.000  3.938  0.068 
 C9 #9      C3 #3       3.801   -0.050    0.160   -0.210    0.000  4.075  0.067 
 C10 #10    C2 #2       3.960   -0.068    0.063   -0.131    0.000  3.938  0.068 
 C10 #10    C3 #3       4.441   -0.054    0.022   -0.076    0.000  4.075  0.067 
 C10 #10    C4 #4       3.913   -0.062    0.111   -0.173    0.000  4.075  0.067 
 C10 #10    C9 #9       3.286    0.173    0.612   -0.439    0.000  3.938  0.068 
 N1 #11     C4 #4       3.504    0.102    0.496   -0.394    3.710  4.115  0.069 
 N1 #11     C5 #5       4.109   -0.067    0.047   -0.114   24.165  3.984  0.070 
 N1 #11     C6 #6       3.750   -0.057    0.150   -0.207   15.787  3.984  0.070 
 N1 #11     C8 #8       3.060    0.785    1.558   -0.772    8.852  3.984  0.070 
 N2 #12     C1 #1       4.329   -0.059    0.026   -0.084   28.388  4.006  0.070 
 N2 #12     C2 #2       3.834   -0.066    0.114   -0.179   23.542  3.984  0.070 
 N2 #12     C6 #6       3.843   -0.066    0.110   -0.177   16.100  3.984  0.070 
 N2 #12     C8 #8       2.882    1.705    2.839   -1.133    9.810  3.984  0.070 
 N2 #12     C9 #9       2.848    1.953    3.173   -1.221    0.000  3.984  0.070 
 N3 #13     C1 #1       3.284    0.265    0.774   -0.509   26.769  4.006  0.070 
 N3 #13     C2 #2       3.851   -0.067    0.108   -0.174   29.918  3.984  0.070 
 N3 #13     C3 #3       3.415    0.200    0.665   -0.465  -15.888  4.115  0.069 
 N3 #13     C10 #10     2.821    2.179    3.479   -1.299    0.000  3.984  0.070 
 N3 #13     N1 #11      4.355   -0.060    0.026   -0.087   48.224  4.028  0.072 
 N3 #13     N2 #12      3.102    0.783    1.569   -0.785   52.812  4.028  0.072 
 N4 #14     C2 #2       3.249    0.293    0.818   -0.525   26.533  3.984  0.070 
 N4 #14     C3 #3       3.553    0.061    0.421   -0.360  -20.372  4.115  0.069 
 N4 #14     C4 #4       3.223    0.583    1.259   -0.676    4.029  4.115  0.069 
 N4 #14     C7 #7       3.604   -0.024    0.244   -0.268    0.000  3.984  0.070 
 N4 #14     C9 #9       2.821    2.180    3.479   -1.299    0.000  3.984  0.070 
 N4 #14     N1 #11      4.629   -0.046    0.012   -0.058   45.396  4.028  0.072 
 N4 #14     N2 #12      4.341   -0.061    0.027   -0.088   50.542  4.028  0.072 
 N4 #14     N3 #13      3.783   -0.058    0.160   -0.218   41.567  4.028  0.072 
 O1 #15     C3 #3       3.722   -0.054    0.116   -0.169   10.401  3.916  0.061 
 O1 #15     C4 #4       4.100   -0.056    0.034   -0.090   -3.019  3.916  0.061 
 O1 #15     C5 #5       3.710   -0.067    0.075   -0.142  -14.286  3.747  0.067 
 O1 #15     C7 #7       3.027    0.333    0.865   -0.532    0.000  3.747  0.067 
 O1 #15     C10 #10     2.724    1.530    2.577   -1.046    0.000  3.747  0.067 
 O1 #15     N1 #11      2.774    1.491    2.527   -1.036  -40.202  3.805  0.067 
 O1 #15     N3 #13      4.135   -0.055    0.023   -0.078  -36.172  3.805  0.067 
 O1 #15     N4 #14      3.108    0.273    0.773   -0.500  -35.959  3.805  0.067 
 O2 #16     C1 #1       2.894    0.937    1.765   -0.828  -19.705  3.823  0.068 
 O2 #16     C3 #3       2.831    1.775    2.892   -1.117   12.424  3.955  0.064 
 O2 #16     C4 #4       3.505    0.006    0.288   -0.283   -3.215  3.955  0.064 
 O2 #16     C5 #5       4.014   -0.062    0.033   -0.096  -16.080  3.795  0.069 
 O2 #16     C6 #6       3.931   -0.066    0.044   -0.110  -13.066  3.795  0.069 
 O2 #16     C7 #7       3.644   -0.065    0.115   -0.180    0.000  3.795  0.069 
 O2 #16     C8 #8       3.437   -0.025    0.238   -0.263   -6.844  3.795  0.069 
 O2 #16     N3 #13      3.821   -0.070    0.077   -0.147  -35.673  3.850  0.070 
 O2 #16     O1 #15      3.276   -0.046    0.214   -0.260   29.590  3.559  0.076 
 O3 #17     C1 #1       3.304    0.059    0.412   -0.353  -17.301  3.823  0.068 
 O3 #17     C3 #3       3.465    0.026    0.330   -0.304   10.182  3.955  0.064 
 O3 #17     C7 #7       2.650    2.503    3.905   -1.402    0.000  3.795  0.069 
 O3 #17     C8 #8       3.680   -0.067    0.102   -0.169   -6.398  3.795  0.069 
 O3 #17     O1 #15      3.330   -0.059    0.175   -0.234   29.120  3.559  0.076 
 O4 #18     C3 #3       3.271    0.201    0.643   -0.442   10.778  3.955  0.064 
 O4 #18     C5 #5       2.957    0.627    1.322   -0.696  -16.296  3.795  0.069 
 O4 #18     C8 #8       3.692   -0.067    0.098   -0.165   -6.377  3.795  0.069 
 O4 #18     C9 #9       3.257    0.078    0.451   -0.373    0.000  3.795  0.069 
 O4 #18     N3 #13      2.959    0.780    1.551   -0.771  -45.899  3.850  0.070 
 O5 #19     C2 #2       4.372   -0.044    0.011   -0.054  -17.158  3.795  0.069 
 O5 #19     C3 #3       2.929    1.181    2.081   -0.899   12.017  3.955  0.064 
 O5 #19     C5 #5       3.323    0.029    0.357   -0.328  -14.530  3.795  0.069 
 O5 #19     C8 #8       3.046    0.387    0.962   -0.575   -7.707  3.795  0.069 
 O5 #19     C9 #9       3.334    0.022    0.343   -0.321    0.000  3.795  0.069 
 O5 #19     N3 #13      4.221   -0.055    0.021   -0.077  -32.336  3.850  0.070 
 O6 #20     C1 #1       3.134    0.256    0.752   -0.496  -24.293  3.823  0.068 
 O6 #20     C2 #2       3.543   -0.052    0.164   -0.216  -21.116  3.795  0.069 
 O6 #20     C3 #3       3.313    0.150    0.557   -0.407   14.192  3.955  0.064 
 O6 #20     C4 #4       2.755    2.395    3.722   -1.327   -3.056  3.955  0.064 
 O6 #20     C6 #6       2.912    0.786    1.553   -0.768  -13.168  3.795  0.069 
 O6 #20     C9 #9       3.637   -0.064    0.118   -0.182    0.000  3.795  0.069 
 O6 #20     C10 #10     3.247    0.087    0.469   -0.381    0.000  3.795  0.069 
 O6 #20     N1 #11      3.606   -0.055    0.160   -0.215  -37.776  3.850  0.070 
 O6 #20     N2 #12      3.564   -0.047    0.184   -0.232  -39.922  3.850  0.070 
 O6 #20     N4 #14      4.380   -0.047    0.013   -0.060  -31.176  3.850  0.070 
 O6 #20     O1 #15      3.830   -0.064    0.029   -0.094   25.367  3.559  0.076 
 O6 #20     O2 #16      2.832    0.653    1.403   -0.750   31.158  3.620  0.076 
 O6 #20     O4 #18      3.367   -0.055    0.190   -0.245   26.279  3.620  0.076 
 O7 #21     C1 #1       4.365   -0.045    0.012   -0.057  -17.522  3.823  0.068 
 O7 #21     C4 #4       3.446    0.037    0.353   -0.316   -2.452  3.955  0.064 
 O7 #21     C6 #6       3.315    0.034    0.367   -0.333  -11.591  3.795  0.069 
 O7 #21     C9 #9       2.633    2.680    4.140   -1.460    0.000  3.795  0.069 
 O7 #21     C10 #10     3.241    0.093    0.478   -0.385    0.000  3.795  0.069 
 O7 #21     N2 #12      3.785   -0.070    0.087   -0.157  -37.625  3.850  0.070 
 O7 #21     N4 #14      4.464   -0.043    0.010   -0.053  -30.596  3.850  0.070 
 O7 #21     O4 #18      3.394   -0.060    0.172   -0.232   26.071  3.620  0.076 
 O8 #22     C1 #1       2.811    1.369    2.368   -0.999  -20.281  3.823  0.068 
 O8 #22     C2 #2       3.051    0.376    0.945   -0.569  -24.468  3.795  0.069 
 O8 #22     C3 #3       3.126    0.468    1.060   -0.592   15.026  3.955  0.064 
 O8 #22     C4 #4       3.010    0.824    1.579   -0.755   -3.736  3.955  0.064 
 O8 #22     C5 #5       2.845    1.083    1.975   -0.892  -16.930  3.795  0.069 
 O8 #22     C7 #7       3.072    0.332    0.877   -0.545    0.000  3.795  0.069 
 O8 #22     C8 #8       4.235   -0.051    0.017   -0.067   -5.569  3.795  0.069 
 O8 #22     C9 #9       3.136    0.219    0.696   -0.476    0.000  3.795  0.069 
 O8 #22     C10 #10     3.626   -0.063    0.123   -0.186    0.000  3.795  0.069 
 O8 #22     N2 #12      3.979   -0.067    0.046   -0.113  -35.813  3.850  0.070 
 O8 #22     N3 #13      4.332   -0.049    0.015   -0.065  -31.517  3.850  0.070 
 O8 #22     O1 #15      3.685   -0.072    0.048   -0.121   26.349  3.559  0.076 
 O8 #22     O5 #19      3.993   -0.059    0.021   -0.080   22.209  3.620  0.076 
 O9 #23     C1 #1       3.328    0.041    0.377   -0.337  -17.174  3.823  0.068 
 O9 #23     C2 #2       4.383   -0.043    0.010   -0.054  -17.117  3.795  0.069 
 O9 #23     C4 #4       4.377   -0.049    0.017   -0.066   -2.582  3.955  0.064 
 O9 #23     C5 #5       3.410   -0.015    0.262   -0.277  -14.166  3.795  0.069 
 O9 #23     C9 #9       3.387   -0.006    0.284   -0.290    0.000  3.795  0.069 
 O9 #23     C10 #10     2.622    2.808    4.309   -1.502    0.000  3.795  0.069 
 O9 #23     O1 #15      3.708   -0.071    0.045   -0.116   26.190  3.559  0.076 
 H1 #24     C3 #3       3.874   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H1 #24     C4 #4       2.812    0.445    0.786   -0.341    0.000  3.793  0.025 
 H1 #24     C6 #6       2.986    0.082    0.271   -0.189    0.000  3.599  0.028 
 H1 #24     C10 #10     3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H1 #24     N2 #12      2.986    0.120    0.330   -0.211    0.000  3.667  0.028 
 H1 #24     N3 #13      3.468   -0.024    0.056   -0.080    0.000  3.667  0.028 
 H1 #24     N4 #14      2.657    0.664    1.109   -0.445    0.000  3.667  0.028 
 H1 #24     O4 #18      3.689   -0.027    0.011   -0.038    0.000  3.368  0.034 
 H1 #24     O5 #19      3.057   -0.014    0.116   -0.130    0.000  3.368  0.034 
 H1 #24     O8 #22      2.625    0.312    0.659   -0.347    0.000  3.368  0.034 
 H1 #24     O9 #23      3.206   -0.031    0.064   -0.095    0.000  3.368  0.034 
 H2 #25     C4 #4       3.522   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H2 #25     C6 #6       2.766    0.313    0.622   -0.309    0.000  3.599  0.028 
 H2 #25     C10 #10     2.932    0.120    0.332   -0.213    0.000  3.599  0.028 
 H2 #25     N2 #12      3.921   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H2 #25     N3 #13      2.837    0.281    0.574   -0.293    0.000  3.667  0.028 
 H2 #25     N4 #14      2.927    0.171    0.411   -0.239    0.000  3.667  0.028 
 H2 #25     O7 #21      2.651    0.268    0.593   -0.326    0.000  3.368  0.034 
 H2 #25     O8 #22      3.569   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H2 #25     O9 #23      3.100   -0.021    0.097   -0.118    0.000  3.368  0.034 
 H3 #26     C4 #4       2.915    0.274    0.545   -0.271    0.000  3.793  0.025 
 H3 #26     C6 #6       3.548   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H3 #26     N2 #12      2.668    0.633    1.067   -0.434    0.000  3.667  0.028 
 H3 #26     N3 #13      2.686    0.581    0.996   -0.415    0.000  3.667  0.028 
 H3 #26     N4 #14      3.904   -0.024    0.012   -0.037    0.000  3.667  0.028 
 H3 #26     O4 #18      2.737    0.154    0.419   -0.265    0.000  3.368  0.034 
 H3 #26     O5 #19      3.170   -0.028    0.074   -0.102    0.000  3.368  0.034 
 H3 #26     O7 #21      2.530    0.525    0.964   -0.439    0.000  3.368  0.034 
 H4 #27     C1 #1       2.779    0.328    0.639   -0.312    0.000  3.633  0.027 
 H4 #27     C5 #5       2.977    0.088    0.281   -0.193    0.000  3.599  0.028 
 H4 #27     C9 #9       3.866   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H4 #27     N3 #13      2.615    0.800    1.293   -0.493    0.000  3.667  0.028 
 H4 #27     N4 #14      3.451   -0.023    0.060   -0.082    0.000  3.667  0.028 
 H4 #27     O1 #15      2.826    0.035    0.226   -0.191    0.000  3.280  0.036 
 H4 #27     O6 #20      2.723    0.169    0.443   -0.274    0.000  3.368  0.034 
 H4 #27     O7 #21      3.009   -0.004    0.140   -0.144    0.000  3.368  0.034 
 H5 #28     C1 #1       3.493   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H5 #28     C5 #5       2.832    0.219    0.485   -0.266    0.000  3.599  0.028 
 H5 #28     C9 #9       2.968    0.093    0.290   -0.196    0.000  3.599  0.028 
 H5 #28     N3 #13      2.990    0.117    0.326   -0.209    0.000  3.667  0.028 
 H5 #28     N4 #14      2.811    0.320    0.630   -0.310    0.000  3.667  0.028 
 H5 #28     O7 #21      3.006   -0.003    0.142   -0.145    0.000  3.368  0.034 
 H5 #28     O9 #23      2.665    0.246    0.561   -0.315    0.000  3.368  0.034 
 H5 #28     H2 #25      2.286    0.235    0.470   -0.235    0.000  2.970  0.022 
 H6 #29     C1 #1       2.773    0.338    0.654   -0.316    0.000  3.633  0.027 
 H6 #29     C5 #5       3.566   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H6 #29     N3 #13      3.891   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H6 #29     N4 #14      2.687    0.580    0.994   -0.414    0.000  3.667  0.028 
 H6 #29     O1 #15      2.546    0.349    0.723   -0.374    0.000  3.280  0.036 
 H6 #29     O9 #23      2.500    0.612    1.086   -0.474    0.000  3.368  0.034 
 H7 #30     C2 #2       2.733    0.370    0.704   -0.334    0.000  3.599  0.028 
 H7 #30     C4 #4       3.339    0.007    0.119   -0.113    0.000  3.793  0.025 
 H7 #30     C7 #7       3.166    0.008    0.137   -0.129    0.000  3.599  0.028 
 H7 #30     N1 #11      2.646    0.697    1.154   -0.457    0.000  3.667  0.028 
 H7 #30     N2 #12      3.795   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H7 #30     O2 #16      3.025   -0.008    0.131   -0.139    0.000  3.368  0.034 
 H7 #30     O3 #17      3.023   -0.007    0.133   -0.140    0.000  3.368  0.034 
 H8 #31     C2 #2       2.979    0.086    0.278   -0.192    0.000  3.599  0.028 
 H8 #31     C4 #4       3.146    0.072    0.238   -0.166    0.000  3.793  0.025 
 H8 #31     C7 #7       2.911    0.137    0.359   -0.223    0.000  3.599  0.028 
 H8 #31     N1 #11      3.698   -0.028    0.025   -0.052    0.000  3.667  0.028 
 H8 #31     N2 #12      3.426   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H8 #31     O5 #19      3.210   -0.031    0.063   -0.094    0.000  3.368  0.034 
 H9 #32     C2 #2       3.518   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H9 #32     C4 #4       2.740    0.609    1.011   -0.402    0.000  3.793  0.025 
 H9 #32     N1 #11      3.901   -0.025    0.012   -0.037    0.000  3.667  0.028 
 H9 #32     N2 #12      2.518    1.201    1.828   -0.627    0.000  3.667  0.028 
 H9 #32     O4 #18      3.128   -0.024    0.087   -0.112    0.000  3.368  0.034 
 H9 #32     O5 #19      2.630    0.303    0.646   -0.343    0.000  3.368  0.034 
 H10 #33    C1 #1       2.933    0.139    0.359   -0.220    0.000  3.633  0.027 
 H10 #33    C3 #3       2.787    0.497    0.858   -0.361    0.000  3.793  0.025 
 H10 #33    C4 #4       3.645   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H10 #33    C6 #6       3.646   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H10 #33    C8 #8       3.297   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H10 #33    N1 #11      3.477   -0.024    0.054   -0.079    0.000  3.667  0.028 
 H10 #33    N4 #14      3.187    0.018    0.157   -0.138    0.000  3.667  0.028 
 H10 #33    O1 #15      3.571   -0.029    0.012   -0.041    0.000  3.280  0.036 
 H10 #33    O8 #22      2.371    1.143    1.808   -0.664    0.000  3.368  0.034 
 H10 #33    H8 #31      2.888   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H11 #34    C1 #1       3.484   -0.025    0.047   -0.072    0.000  3.633  0.027 
 H11 #34    C3 #3       2.896    0.300    0.582   -0.282    0.000  3.793  0.025 
 H11 #34    C8 #8       2.822    0.231    0.503   -0.272    0.000  3.599  0.028 
 H11 #34    N1 #11      2.705    0.534    0.931   -0.397    0.000  3.667  0.028 
 H11 #34    O3 #17      2.524    0.543    0.990   -0.447    0.000  3.368  0.034 
 H11 #34    H7 #30      2.695   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H11 #34    H8 #31      2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H12 #35    C1 #1       2.669    0.557    0.960   -0.404    0.000  3.633  0.027 
 H12 #35    C3 #3       3.513   -0.017    0.064   -0.081    0.000  3.793  0.025 
 H12 #35    N1 #11      2.830    0.292    0.589   -0.298    0.000  3.667  0.028 
 H12 #35    N4 #14      3.845   -0.026    0.015   -0.041    0.000  3.667  0.028 
 H12 #35    O1 #15      2.697    0.128    0.386   -0.258    0.000  3.280  0.036 
 H12 #35    O3 #17      2.694    0.205    0.499   -0.294    0.000  3.368  0.034 
 H12 #35    O8 #22      3.538   -0.032    0.018   -0.050    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAWXII

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        30    C2 #2        30    C3 #3        20    C4 #4        20
 N5 #5        40    C6 #6         1    N7 #7        67    N8 #8         9
 C9 #9         1    O10 #10      32    F11 #11      11    F12 #12      11
 F13 #13      11    F14 #14      11    H5 #15       28    H61 #16       5
 H62 #17       5    H63 #18       5    H91 #19       5    H92 #20       5
 H93 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CE4R   C2 #2       CE4R   C3 #3       CR4R   C4 #4       CR4R
 N5 #5       NC=C   C6 #6       CR     N7 #7       N2OX   N8 #8       N=N 
 C9 #9       CR     O10 #10     OXN    F11 #11     F      F12 #12     F   
 F13 #13     F      F14 #14     F      H5 #15      HNCC   H61 #16     HC  
 H62 #17     HC     H63 #18     HC     H91 #19     HC     H92 #20     HC  
 H93 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.040    C2 #2     -0.205    C3 #3      0.734    C4 #4      0.734
 N5 #5     -0.867    C6 #6      0.369    N7 #7      0.907    N8 #8     -0.453
 C9 #9      0.246    O10 #10   -0.633    F11 #11   -0.298    F12 #12   -0.298
 F13 #13   -0.298    F14 #14   -0.298    H5 #15     0.400    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H91 #19    0.000    H92 #20    0.000
 H93 #21    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    N7 #7      0.000    N8 #8      0.000
 C9 #9      0.000    O10 #10    0.000    F11 #11    0.000    F12 #12    0.000
 F13 #13    0.000    F14 #14    0.000    H5 #15     0.000    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H91 #19    0.000    H92 #20    0.000
 H93 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.33212
 
 Bond Stretching          1.80541
 Angle Bending            5.84501
 Out-of-Plane Bending    -0.05377
 Stretch-Bend            -1.02965
 Bond Torsion
     Rotatable Bonds      0.60533
     Ring Bonds           1.60466
     Total Torsion        2.20999
 Nonbonded
     vdW Repulsion       22.69783
     vdW Attraction     -14.54070
     Net vdW              8.15713
 Electrostatic           25.39800
 
     RMS gradient =  1.60E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         30   30     0      1.354    1.343    0.011     0.089     9.579
 C1 #1      C4 #4         30   20     0      1.565    1.507    0.058     0.851     3.977
 C1 #1      N5 #5         30   40     0      1.316    1.298    0.018     0.188     8.447
 C2 #2      C3 #3         30   20     0      1.502    1.507   -0.005     0.006     3.977
 C2 #2      N7 #7         30   67     1      1.409    1.404    0.005     0.010     5.274
 C3 #3      C4 #4         20   20     0      1.561    1.526    0.035     0.308     3.663
 C3 #3      F11 #11       20   11     0      1.360    1.348    0.012     0.061     6.339
 C3 #3      F12 #12       20   11     0      1.360    1.348    0.012     0.061     6.339
 C4 #4      F13 #13       20   11     0      1.360    1.348    0.012     0.067     6.339
 C4 #4      F14 #14       20   11     0      1.360    1.348    0.012     0.062     6.339
 N5 #5      C6 #6         40    1     0      1.450    1.446    0.004     0.005     4.922
 N5 #5      H5 #15        40   28     0      1.025    1.018    0.007     0.022     6.576
 C6 #6      H61 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H62 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H63 #18        1    5     0      1.094    1.093    0.001     0.001     4.766
 N7 #7      N8 #8         67    9     0      1.267    1.258    0.009     0.037     6.752
 N7 #7      O10 #10       67   32     0      1.275    1.269    0.006     0.018     7.926
 N8 #8      C9 #9          9    1     0      1.464    1.458    0.006     0.013     4.763
 C9 #9      H91 #19        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      H92 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H93 #21        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.8054


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    30   30   20    4      91.753     95.513     -3.760      0.355      1.117
 C2   C1 #1      N5    30   30   40    0     137.552    145.470     -7.918      1.024      0.706
 C4   C1 #1      N5    20   30   40    0     130.690    134.526     -3.836      0.255      0.769
 C1   C2 #2      C3    30   30   20    4      95.972     95.513      0.459      0.005      1.117
 C1   C2 #2      N7    30   30   67    1     129.892    125.792      4.100      0.325      0.907
 C3   C2 #2      N7    20   30   67    1     134.121    138.631     -4.510      0.324      0.704
 C2   C3 #3      C4    30   20   20    4      86.548     85.303      1.245      0.047      1.399
 C2   C3 #3      F11   30   20   11    0     117.322    120.309     -2.987      0.199      0.997
 C2   C3 #3      F12   30   20   11    0     117.342    120.309     -2.967      0.196      0.997
 C4   C3 #3      F11   20   20   11    0     115.161    116.673     -1.512      0.053      1.051
 C4   C3 #3      F12   20   20   11    0     115.236    116.673     -1.437      0.048      1.051
 F11  C3 #3      F12   11   20   11    0     105.083    108.020     -2.937      0.290      1.504
 C1   C4 #4      C3    30   20   20    4      85.644     85.303      0.341      0.004      1.399
 C1   C4 #4      F13   30   20   11    0     116.840    120.309     -3.469      0.269      0.997
 C1   C4 #4      F14   30   20   11    0     117.116    120.309     -3.193      0.228      0.997
 C3   C4 #4      F13   20   20   11    0     115.763    116.673     -0.910      0.019      1.051
 C3   C4 #4      F14   20   20   11    0     115.735    116.673     -0.938      0.020      1.051
 F13  C4 #4      F14   11   20   11    0     105.461    108.020     -2.559      0.220      1.504
 C1   N5 #5      C6    30   40    1    0     123.652    118.604      5.048      0.552      1.024
 C1   N5 #5      H5    30   40   28    0     120.139    119.230      0.909      0.012      0.656
 C6   N5 #5      H5     1   40   28    0     114.478    112.374      2.104      0.066      0.689
 N5   C6 #6      H61   40    1    5    0     110.575    109.870      0.705      0.008      0.719
 N5   C6 #6      H62   40    1    5    0     111.156    109.870      1.286      0.026      0.719
 N5   C6 #6      H63   40    1    5    0     109.717    109.870     -0.153      0.000      0.719
 H61  C6 #6      H62    5    1    5    0     109.079    108.836      0.243      0.001      0.516
 H61  C6 #6      H63    5    1    5    0     108.267    108.836     -0.569      0.004      0.516
 H62  C6 #6      H63    5    1    5    0     107.962    108.836     -0.874      0.009      0.516
 C2   N7 #7      N8    30   67    9    1     117.260    118.899     -1.639      0.068      1.142
 C2   N7 #7      O10   30   67   32    1     115.783    114.854      0.929      0.026      1.370
 N8   N7 #7      O10    9   67   32    0     126.955    125.531      1.424      0.058      1.325
 N7   N8 #8      C9    67    9    1    0     112.140    106.413      5.727      0.960      1.391
 N8   C9 #9      H91    9    1    5    0     111.613    109.894      1.719      0.047      0.733
 N8   C9 #9      H92    9    1    5    0     108.719    109.894     -1.175      0.022      0.733
 N8   C9 #9      H93    9    1    5    0     111.602    109.894      1.708      0.046      0.733
 H91  C9 #9      H92    5    1    5    0     107.411    108.836     -1.425      0.023      0.516
 H91  C9 #9      H93    5    1    5    0     109.892    108.836      1.056      0.013      0.516
 H92  C9 #9      H93    5    1    5    0     107.416    108.836     -1.420      0.023      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.8450


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    30   30   20    4      91.753     -3.760      0.011     -0.077      0.705
 C4   C1 #1      C2    20   30   30    4      91.753     -3.760      0.058     -0.225      0.413
 C2   C1 #1      N5    30   30   40    0     137.552     -7.918      0.011     -0.069      0.300
 N5   C1 #1      C2    40   30   30    0     137.552     -7.918      0.018     -0.107      0.300
 C4   C1 #1      N5    20   30   40    0     130.690     -3.836      0.058     -0.167      0.300
 N5   C1 #1      C4    40   30   20    0     130.690     -3.836      0.018     -0.052      0.300
 C1   C2 #2      C3    30   30   20    4      95.972      0.459      0.011      0.009      0.705
 C3   C2 #2      C1    20   30   30    4      95.972      0.459     -0.005     -0.002      0.413
 C1   C2 #2      N7    30   30   67    2     129.892      4.100      0.011      0.036      0.300
 N7   C2 #2      C1    67   30   30    2     129.892      4.100      0.005      0.016      0.300
 C3   C2 #2      N7    20   30   67    2     134.121     -4.510     -0.005      0.016      0.300
 N7   C2 #2      C3    67   30   20    2     134.121     -4.510      0.005     -0.017      0.300
 C2   C3 #3      C4    30   20   20    4      86.548      1.245     -0.005     -0.008      0.529
 C4   C3 #3      C2    20   20   30    4      86.548      1.245      0.035      0.038      0.340
 C2   C3 #3      F11   30   20   11    0     117.322     -2.987     -0.005      0.010      0.300
 F11  C3 #3      C2    11   20   30    0     117.322     -2.987      0.012     -0.026      0.300
 C2   C3 #3      F12   30   20   11    0     117.342     -2.967     -0.005      0.010      0.300
 F12  C3 #3      C2    11   20   30    0     117.342     -2.967      0.012     -0.026      0.300
 C4   C3 #3      F11   20   20   11    0     115.161     -1.512      0.035     -0.040      0.300
 F11  C3 #3      C4    11   20   20    0     115.161     -1.512      0.012     -0.013      0.300
 C4   C3 #3      F12   20   20   11    0     115.236     -1.437      0.035     -0.038      0.300
 F12  C3 #3      C4    11   20   20    0     115.236     -1.437      0.012     -0.013      0.300
 F11  C3 #3      F12   11   20   11    0     105.083     -2.937      0.012     -0.026      0.300
 F12  C3 #3      F11   11   20   11    0     105.083     -2.937      0.012     -0.026      0.300
 C1   C4 #4      C3    30   20   20    4      85.644      0.341      0.058      0.026      0.529
 C3   C4 #4      C1    20   20   30    4      85.644      0.341      0.035      0.010      0.340
 C1   C4 #4      F13   30   20   11    0     116.840     -3.469      0.058     -0.151      0.300
 F13  C4 #4      C1    11   20   30    0     116.840     -3.469      0.012     -0.032      0.300
 C1   C4 #4      F14   30   20   11    0     117.116     -3.193      0.058     -0.139      0.300
 F14  C4 #4      C1    11   20   30    0     117.116     -3.193      0.012     -0.028      0.300
 C3   C4 #4      F13   20   20   11    0     115.763     -0.910      0.035     -0.024      0.300
 F13  C4 #4      C3    11   20   20    0     115.763     -0.910      0.012     -0.008      0.300
 C3   C4 #4      F14   20   20   11    0     115.735     -0.938      0.035     -0.025      0.300
 F14  C4 #4      C3    11   20   20    0     115.735     -0.938      0.012     -0.008      0.300
 F13  C4 #4      F14   11   20   11    0     105.461     -2.559      0.012     -0.024      0.300
 F14  C4 #4      F13   11   20   11    0     105.461     -2.559      0.012     -0.023      0.300
 C1   N5 #5      C6    30   40    1    0     123.652      5.048      0.018      0.068      0.300
 C6   N5 #5      C1     1   40   30    0     123.652      5.048      0.004      0.014      0.300
 C1   N5 #5      H5    30   40   28    0     120.139      0.909      0.018      0.012      0.300
 H5   N5 #5      C1    28   40   30    0     120.139      0.909      0.007      0.002      0.100
 C6   N5 #5      H5     1   40   28    0     114.478      2.104      0.004      0.005      0.238
 H5   N5 #5      C6    28   40    1    0     114.478      2.104      0.007      0.003      0.091
 N5   C6 #6      H61   40    1    5    0     110.575      0.705      0.004      0.002      0.335
 H61  C6 #6      N5     5    1   40    0     110.575      0.705      0.002      0.000      0.023
 N5   C6 #6      H62   40    1    5    0     111.156      1.286      0.004      0.004      0.335
 H62  C6 #6      N5     5    1   40    0     111.156      1.286      0.002      0.000      0.023
 N5   C6 #6      H63   40    1    5    0     109.717     -0.153      0.004      0.000      0.335
 H63  C6 #6      N5     5    1   40    0     109.717     -0.153      0.001      0.000      0.023
 H61  C6 #6      H62    5    1    5    0     109.079      0.243      0.002      0.000      0.115
 H62  C6 #6      H61    5    1    5    0     109.079      0.243      0.002      0.000      0.115
 H61  C6 #6      H63    5    1    5    0     108.267     -0.569      0.002      0.000      0.115
 H63  C6 #6      H61    5    1    5    0     108.267     -0.569      0.001      0.000      0.115
 H62  C6 #6      H63    5    1    5    0     107.962     -0.874      0.002      0.000      0.115
 H63  C6 #6      H62    5    1    5    0     107.962     -0.874      0.001      0.000      0.115
 C2   N7 #7      N8    30   67    9    2     117.260     -1.639      0.005     -0.006      0.300
 N8   N7 #7      C2     9   67   30    2     117.260     -1.639      0.009     -0.011      0.300
 C2   N7 #7      O10   30   67   32    1     115.783      0.929      0.005      0.004      0.300
 O10  N7 #7      C2    32   67   30    1     115.783      0.929      0.006      0.004      0.300
 N8   N7 #7      O10    9   67   32    0     126.955      1.424      0.009      0.009      0.300
 O10  N7 #7      N8    32   67    9    0     126.955      1.424      0.006      0.006      0.300
 N7   N8 #8      C9    67    9    1    0     112.140      5.727      0.009      0.038      0.300
 C9   N8 #8      N7     1    9   67    0     112.140      5.727      0.006      0.027      0.300
 N8   C9 #9      H91    9    1    5    0     111.613      1.719      0.006      0.011      0.418
 H91  C9 #9      N8     5    1    9    0     111.613      1.719      0.003      0.000      0.040
 N8   C9 #9      H92    9    1    5    0     108.719     -1.175      0.006     -0.008      0.418
 H92  C9 #9      N8     5    1    9    0     108.719     -1.175      0.002      0.000      0.040
 N8   C9 #9      H93    9    1    5    0     111.602      1.708      0.006      0.011      0.418
 H93  C9 #9      N8     5    1    9    0     111.602      1.708      0.003      0.000      0.040
 H91  C9 #9      H92    5    1    5    0     107.411     -1.425      0.003     -0.001      0.115
 H92  C9 #9      H91    5    1    5    0     107.411     -1.425      0.002     -0.001      0.115
 H91  C9 #9      H93    5    1    5    0     109.892      1.056      0.003      0.001      0.115
 H93  C9 #9      H91    5    1    5    0     109.892      1.056      0.003      0.001      0.115
 H92  C9 #9      H93    5    1    5    0     107.416     -1.420      0.002     -0.001      0.115
 H93  C9 #9      H92    5    1    5    0     107.416     -1.420      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0297


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C4   N5 #5         30 30 20 40        -0.549       0.000      0.010
 C2   C1   N5   C4 #4         30 30 40 20         0.813       0.000      0.010
 C4   C1   N5   C2 #2         20 30 40 30        -0.723       0.000      0.010
 C1   C2   C3   N7 #7         30 30 20 67        -1.002       0.000      0.010
 C1   C2   N7   C3 #3         30 30 67 20         1.299       0.000      0.010
 C3   C2   N7   C1 #1         20 30 67 30        -1.388       0.000      0.010
 C1   N5   C6   H5 #15        30 40  1 28       -13.646      -0.020     -0.005
 C1   N5   H5   C6 #6         30 40 28  1        13.126      -0.019     -0.005
 C6   N5   H5   C1 #1          1 40 28 30       -12.462      -0.017     -0.005
 C2   N7   N8   O10 #10       30 67  9 32         0.496       0.000      0.070
 C2   N7   O10  N8 #8         30 67 32  9        -0.489       0.000      0.070
 N8   N7   O10  C2 #2          9 67 32 30         0.552       0.000      0.070

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0538


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       30  30  20  20     4      -2.289     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      F11      30  30  20  11     0    -118.921     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      F12      30  30  20  11     0     114.433     0.000   0.000   0.000   0.000
 C1   C2 #2      N7 #7      N8       30  30  67   9     1    -175.939     0.009   0.000   1.800   0.000
 C1   C2 #2      N7 #7      O10      30  30  67  32     1       4.612     0.012   0.000   1.800   0.000
 C1   C4 #4      C3 #3      C2       30  20  20  30     4       1.976     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      F11      30  20  20  11     0     120.642     0.200   0.000   0.000   0.200
 C1   C4 #4      C3 #3      F12      30  20  20  11     0    -116.726     0.199   0.000   0.000   0.200
 C1   N5 #5      C6 #6      H61      30  40   1   5     0      68.785     0.013   0.000   0.000   0.250
 C1   N5 #5      C6 #6      H62      30  40   1   5     0     -52.523     0.009   0.000   0.000   0.250
 C1   N5 #5      C6 #6      H63      30  40   1   5     0    -171.862     0.011   0.000   0.000   0.250
 C2   C1 #1      C4 #4      C3       30  30  20  20     4      -2.189     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      F13      30  30  20  11     0     114.555     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      F14      30  30  20  11     0    -118.948     0.000   0.000   0.000   0.000
 C2   C1 #1      N5 #5      C6       30  30  40   1     0    -170.523     0.098   0.000   3.600   0.000
 C2   C1 #1      N5 #5      H5       30  30  40  28     0      -6.355     0.044   0.000   3.600   0.000
 C2   C3 #3      C4 #4      F13      30  20  20  11     0    -115.801     0.198   0.000   0.000   0.200
 C2   C3 #3      C4 #4      F14      30  20  20  11     0     120.058     0.200   0.000   0.000   0.200
 C2   N7 #7      N8 #8      C9       30  67   9   1     0    -179.803     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      C4       20  30  30  20     4       2.281     0.003   0.000   1.800   0.000
 C3   C2 #2      C1 #1      N5       20  30  30  40     0    -178.532     0.008   0.000  12.000   0.000
 C3   C2 #2      N7 #7      N8       20  30  67   9     1       2.252     0.003   0.000   1.800   0.000
 C3   C2 #2      N7 #7      O10      20  30  67  32     1    -177.197     0.004   0.000   1.800   0.000
 C3   C4 #4      C1 #1      N5       20  20  30  40     0     178.535     0.000   0.000   0.000   0.000
 C4   C1 #1      C2 #2      N7       20  30  30  67     0    -179.025     0.003   0.000  12.000   0.000
 C4   C1 #1      N5 #5      C6       20  30  40   1     0       8.405     0.077   0.000   3.600   0.000
 C4   C1 #1      N5 #5      H5       20  30  40  28     0     172.573     0.060   0.000   3.600   0.000
 C4   C3 #3      C2 #2      N7       20  20  30  67     2     179.107     0.000   0.000   0.000   0.000
 N5   C1 #1      C2 #2      N7       40  30  30  67     0       0.162     0.000   0.000  12.000   0.000
 N5   C1 #1      C4 #4      F13      40  30  20  11     0     -64.721     0.000   0.000   0.000   0.000
 N5   C1 #1      C4 #4      F14      40  30  20  11     0      61.776     0.000   0.000   0.000   0.000
 N7   C2 #2      C3 #3      F11      67  30  20  11     2      62.474     0.000   0.000   0.000   0.000
 N7   C2 #2      C3 #3      F12      67  30  20  11     2     -64.172     0.000   0.000   0.000   0.000
 N7   N8 #8      C9 #9      H91      67   9   1   5     0     -61.547     0.000   0.000   0.000   0.000
 N7   N8 #8      C9 #9      H92      67   9   1   5     0    -179.846     0.000   0.000   0.000   0.000
 N7   N8 #8      C9 #9      H93      67   9   1   5     0      61.854     0.000   0.000   0.000   0.000
 C9   N8 #8      N7 #7      O10       1   9  67  32     0      -0.424     0.001   0.000  12.000   0.000
 F11  C3 #3      C4 #4      F13      11  20  20  11     0       2.865     0.199   0.000   0.000   0.200
 F11  C3 #3      C4 #4      F14      11  20  20  11     0    -121.277     0.200   0.000   0.000   0.200
 F12  C3 #3      C4 #4      F13      11  20  20  11     0     125.497     0.196   0.000   0.000   0.200
 F12  C3 #3      C4 #4      F14      11  20  20  11     0       1.356     0.200   0.000   0.000   0.200
 H5   N5 #5      C6 #6      H61      28  40   1   5     0     -96.191     0.038   0.000  -0.097   0.203
 H5   N5 #5      C6 #6      H62      28  40   1   5     0     142.501     0.104   0.000  -0.097   0.203
 H5   N5 #5      C6 #6      H63      28  40   1   5     0      23.162     0.122   0.000  -0.097   0.203

   TOTAL TORSION STRAIN ENERGY =     2.2100


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    34.160     8.157    22.698   -14.541    25.398     0.605

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      C3 #3       3.440    0.022    0.345   -0.324  -45.418  3.914  0.070 
 C6 #6      C2 #2       3.768   -0.044    0.178   -0.222   -4.936  4.075  0.067 
 C6 #6      C3 #3       4.391   -0.050    0.016   -0.066   20.258  3.938  0.068 
 C6 #6      C4 #4       3.144    0.416    1.000   -0.584   21.123  3.938  0.068 
 N7 #7      C4 #4       3.509   -0.021    0.252   -0.273   46.585  3.891  0.070 
 N7 #7      N5 #5       3.235    0.172    0.631   -0.459  -59.626  3.866  0.072 
 N8 #8      C1 #1       3.585   -0.006    0.272   -0.278    1.242  4.015  0.066 
 N8 #8      C3 #3       3.036    0.561    1.227   -0.666  -26.835  3.867  0.069 
 N8 #8      C4 #4       4.261   -0.054    0.020   -0.073  -25.611  3.867  0.069 
 N8 #8      N5 #5       4.465   -0.043    0.010   -0.054   28.892  3.841  0.072 
 C9 #9      C2 #2       3.589    0.017    0.321   -0.304   -3.452  4.075  0.067 
 C9 #9      C3 #3       4.495   -0.045    0.012   -0.057   13.194  3.938  0.068 
 O10 #10    C1 #1       2.836    1.743    2.848   -1.105    2.185  3.955  0.064 
 O10 #10    C3 #3       3.743   -0.069    0.082   -0.151  -30.508  3.795  0.069 
 O10 #10    C4 #4       4.202   -0.052    0.018   -0.071  -36.286  3.795  0.069 
 O10 #10    N5 #5       3.027    0.395    0.992   -0.596   59.227  3.767  0.072 
 O10 #10    C9 #9       2.607    2.979    4.536   -1.557  -14.597  3.795  0.069 
 F11 #11    C1 #1       3.161    0.121    0.415   -0.294    0.925  3.797  0.045 
 F11 #11    N7 #7       3.318   -0.046    0.125   -0.171  -19.987  3.532  0.057 
 F11 #11    N8 #8       3.360   -0.055    0.096   -0.151   13.148  3.494  0.058 
 F12 #12    C1 #1       3.124    0.156    0.472   -0.316    0.935  3.797  0.045 
 F12 #12    N7 #7       3.328   -0.047    0.120   -0.168  -19.927  3.532  0.057 
 F12 #12    N8 #8       3.353   -0.054    0.099   -0.153   13.175  3.494  0.058 
 F13 #13    C2 #2       3.099    0.184    0.518   -0.334    4.832  3.797  0.045 
 F13 #13    N5 #5       3.264   -0.029    0.169   -0.198   19.416  3.568  0.055 
 F13 #13    C6 #6       3.374   -0.040    0.118   -0.159  -10.667  3.604  0.052 
 F13 #13    F11 #11     2.731   -0.040    0.251   -0.290    7.952  2.992  0.080 
 F13 #13    F12 #12     3.497   -0.047    0.010   -0.057    6.235  2.992  0.080 
 F14 #14    C2 #2       3.137    0.143    0.452   -0.308    4.774  3.797  0.045 
 F14 #14    N5 #5       3.252   -0.026    0.177   -0.203   19.490  3.568  0.055 
 F14 #14    C6 #6       3.451   -0.048    0.089   -0.137  -10.432  3.604  0.052 
 F14 #14    F11 #11     3.469   -0.049    0.012   -0.061    6.285  2.992  0.080 
 F14 #14    F12 #12     2.732   -0.040    0.251   -0.290    7.951  2.992  0.080 
 H5 #15     C2 #2       2.832    0.086    0.292   -0.207   -7.087  3.403  0.031 
 H5 #15     C4 #4       3.522   -0.028    0.013   -0.041   20.471  3.276  0.033 
 H5 #15     O10 #10     2.517   -0.019    0.017   -0.035  -32.751  2.494  0.019 
 H61 #16    C1 #1       2.830    0.409    0.736   -0.327    0.000  3.793  0.025 
 H61 #16    C4 #4       3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H61 #16    F13 #13     3.081   -0.038    0.026   -0.064    0.000  2.981  0.040 
 H61 #16    H5 #15      2.689   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H62 #17    C1 #1       2.740    0.610    1.012   -0.402    0.000  3.793  0.025 
 H62 #17    C4 #4       2.996    0.076    0.261   -0.185    0.000  3.599  0.028 
 H62 #17    F13 #13     3.279   -0.031    0.012   -0.043    0.000  2.981  0.040 
 H62 #17    F14 #14     2.863   -0.037    0.067   -0.104    0.000  2.981  0.040 
 H62 #17    H5 #15      2.928   -0.020    0.011   -0.031    0.000  2.792  0.021 
 H63 #18    C1 #1       3.315    0.012    0.130   -0.118    0.000  3.793  0.025 
 H63 #18    H5 #15      2.280    0.086    0.244   -0.158    0.000  2.792  0.021 
 H91 #19    C2 #2       3.940   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H91 #19    N7 #7       2.603    0.582    1.016   -0.434    0.000  3.526  0.030 
 H91 #19    O10 #10     2.617    0.327    0.681   -0.354    0.000  3.368  0.034 
 H92 #20    N7 #7       3.185   -0.010    0.109   -0.118    0.000  3.526  0.030 
 H92 #20    O10 #10     3.688   -0.027    0.011   -0.038    0.000  3.368  0.034 
 H93 #21    C2 #2       3.940   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H93 #21    N7 #7       2.605    0.576    1.008   -0.432    0.000  3.526  0.030 
 H93 #21    O10 #10     2.616    0.329    0.684   -0.355    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAWYUV

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O1 #2         6    C2 #3         3    C3 #4         2
 C4 #5         2    C5 #6        37    C6 #7        37    C7 #8        37
 C8 #9        37    C9 #10       37    C10 #11      37    O11 #12       7
 H3 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O1 #2       OC=O   C2 #3       COO    C3 #4       C=C 
 C4 #5       C=C    C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C8 #9       CB     C9 #10      CB     C10 #11     CB     O11 #12     O=CO
 H3 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    O1 #2     -0.232    C2 #3      0.706    C3 #4     -0.136
 C4 #5      0.112    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C8 #9     -0.150    C9 #10     0.083    C10 #11    0.028    O11 #12   -0.570
 H3 #13     0.150    H5 #14     0.150    H6 #15     0.150    H7 #16     0.150
 H8 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    O11 #12    0.000
 H3 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     20.92222
 
 Bond Stretching          2.05204
 Angle Bending           12.88627
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.35918
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.29100
     Total Torsion        0.29100
 Nonbonded
     vdW Repulsion       42.61934
     vdW Attraction     -19.41713
     Net vdW             23.20221
 Electrostatic          -17.15012
 
     RMS gradient =  1.65E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #5         12    2     0      1.727    1.720    0.007     0.011     3.390
 O1 #2      C2 #3          6    3     0      1.384    1.355    0.029     0.340     5.801
 O1 #2      C9 #10         6   37     0      1.409    1.376    0.033     0.409     5.614
 C2 #3      C3 #4          3    2     1      1.466    1.468   -0.002     0.002     4.565
 C2 #3      O11 #12        3    7     0      1.225    1.222    0.003     0.011    12.950
 C3 #4      C4 #5          2    2     0      1.335    1.333    0.002     0.004     9.505
 C3 #4      H3 #13         2    5     0      1.083    1.083    0.000     0.000     5.170
 C4 #5      C10 #11        2   37     1      1.463    1.449    0.014     0.070     5.007
 C5 #6      C6 #7         37   37     0      1.400    1.374    0.026     0.265     5.573
 C5 #6      C10 #11       37   37     0      1.401    1.374    0.027     0.283     5.573
 C5 #6      H5 #14        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #7      C7 #8         37   37     0      1.394    1.374    0.020     0.160     5.573
 C6 #7      H6 #15        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #8      C8 #9         37   37     0      1.391    1.374    0.017     0.117     5.573
 C7 #8      H7 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #9      C9 #10        37   37     0      1.395    1.374    0.021     0.173     5.573
 C8 #9      H8 #17        37    5     0      1.086    1.084    0.002     0.002     5.306
 C9 #10     C10 #11       37   37     0      1.396    1.374    0.022     0.191     5.573

      TOTAL BOND STRAIN ENERGY =     2.0520


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #2      C9     3    6   37    0     121.359     95.300     26.059      7.478      0.614
 O1   C2 #3      C3     6    3    2    1     117.155    106.510     10.645      2.143      0.932
 O1   C2 #3      O11    6    3    7    0     122.287    124.425     -2.138      0.118      1.155
 C3   C2 #3      O11    2    3    7    1     120.559    122.623     -2.064      0.089      0.936
 C2   C3 #4      C4     3    2    2    1     122.125    111.297     10.828      1.295      0.545
 C2   C3 #4      H3     3    2    5    1     115.461    117.291     -1.830      0.036      0.487
 C4   C3 #4      H3     2    2    5    0     122.414    121.004      1.410      0.023      0.535
 CL1  C4 #5      C3    12    2    2    0     119.166    120.132     -0.966      0.019      0.931
 CL1  C4 #5      C10   12    2   37    1     120.461    116.136      4.325      0.388      0.976
 C3   C4 #5      C10    2    2   37    1     120.373    117.508      2.865      0.105      0.598
 C6   C5 #6      C10   37   37   37    0     120.697    119.977      0.720      0.008      0.669
 C6   C5 #6      H5    37   37    5    0     118.051    120.571     -2.520      0.080      0.563
 C10  C5 #6      H5    37   37    5    0     121.252    120.571      0.681      0.006      0.563
 C5   C6 #7      C7    37   37   37    0     120.372    119.977      0.395      0.002      0.669
 C5   C6 #7      H6    37   37    5    0     119.780    120.571     -0.791      0.008      0.563
 C7   C6 #7      H6    37   37    5    0     119.848    120.571     -0.723      0.006      0.563
 C6   C7 #8      C8    37   37   37    0     119.754    119.977     -0.223      0.001      0.669
 C6   C7 #8      H7    37   37    5    0     120.122    120.571     -0.449      0.002      0.563
 C8   C7 #8      H7    37   37    5    0     120.123    120.571     -0.448      0.002      0.563
 C7   C8 #9      C9    37   37   37    0     119.221    119.977     -0.756      0.008      0.669
 C7   C8 #9      H8    37   37    5    0     120.386    120.571     -0.185      0.000      0.563
 C9   C8 #9      H8    37   37    5    0     120.393    120.571     -0.178      0.000      0.563
 O1   C9 #10     C8     6   37   37    0     116.396    116.495     -0.099      0.000      0.968
 O1   C9 #10     C10    6   37   37    0     121.303    116.495      4.808      0.474      0.968
 C8   C9 #10     C10   37   37   37    0     122.301    119.977      2.324      0.078      0.669
 C4   C10 #11    C5     2   37   37    1     124.660    119.695      4.965      0.371      0.712
 C4   C10 #11    C9     2   37   37    1     117.685    119.695     -2.010      0.064      0.712
 C5   C10 #11    C9    37   37   37    0     117.655    119.977     -2.322      0.080      0.669

     TOTAL ANGLE STRAIN ENERGY =    12.8863


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #2      C9     3    6   37    0     121.359     26.059      0.029     -0.433     -0.225
 C9   O1 #2      C2    37    6    3    0     121.359     26.059      0.033     -0.689     -0.320
 O1   C2 #3      C3     6    3    2    1     117.155     10.645      0.029      0.372      0.473
 C3   C2 #3      O1     2    3    6    1     117.155     10.645     -0.002     -0.024      0.429
 O1   C2 #3      O11    6    3    7    0     122.287     -2.138      0.029     -0.078      0.494
 O11  C2 #3      O1     7    3    6    0     122.287     -2.138      0.003     -0.011      0.578
 C3   C2 #3      O11    2    3    7    1     120.559     -2.064     -0.002      0.002      0.214
 O11  C2 #3      C3     7    3    2    1     120.559     -2.064      0.003     -0.014      0.794
 C2   C3 #4      C4     3    2    2    2     122.125     10.828     -0.002     -0.007      0.112
 C4   C3 #4      C2     2    2    3    2     122.125     10.828      0.002      0.010      0.155
 C2   C3 #4      H3     3    2    5    1     115.461     -1.830     -0.002      0.003      0.264
 H3   C3 #4      C2     5    2    3    1     115.461     -1.830      0.000      0.000      0.156
 C4   C3 #4      H3     2    2    5    0     122.414      1.410      0.002      0.002      0.207
 H3   C3 #4      C4     5    2    2    0     122.414      1.410      0.000      0.000      0.157
 CL1  C4 #5      C3    12    2    2    0     119.166     -0.966      0.007     -0.008      0.500
 C3   C4 #5      CL1    2    2   12    0     119.166     -0.966      0.002     -0.002      0.300
 CL1  C4 #5      C10   12    2   37    2     120.461      4.325      0.007      0.036      0.500
 C10  C4 #5      CL1   37    2   12    2     120.461      4.325      0.014      0.046      0.300
 C3   C4 #5      C10    2    2   37    2     120.373      2.865      0.002      0.002      0.143
 C10  C4 #5      C3    37    2    2    2     120.373      2.865      0.014      0.018      0.172
 C6   C5 #6      C10   37   37   37    0     120.697      0.720      0.026     -0.020     -0.411
 C10  C5 #6      C6    37   37   37    0     120.697      0.720      0.027     -0.020     -0.411
 C6   C5 #6      H5    37   37    5    0     118.051     -2.520      0.026     -0.042      0.250
 H5   C5 #6      C6     5   37   37    0     118.051     -2.520      0.004     -0.006      0.279
 C10  C5 #6      H5    37   37    5    0     121.252      0.681      0.027      0.012      0.250
 H5   C5 #6      C10    5   37   37    0     121.252      0.681      0.004      0.002      0.279
 C5   C6 #7      C7    37   37   37    0     120.372      0.395      0.026     -0.011     -0.411
 C7   C6 #7      C5    37   37   37    0     120.372      0.395      0.020     -0.008     -0.411
 C5   C6 #7      H6    37   37    5    0     119.780     -0.791      0.026     -0.013      0.250
 H6   C6 #7      C5     5   37   37    0     119.780     -0.791      0.004     -0.002      0.279
 C7   C6 #7      H6    37   37    5    0     119.848     -0.723      0.020     -0.009      0.250
 H6   C6 #7      C7     5   37   37    0     119.848     -0.723      0.004     -0.002      0.279
 C6   C7 #8      C8    37   37   37    0     119.754     -0.223      0.020      0.005     -0.411
 C8   C7 #8      C6    37   37   37    0     119.754     -0.223      0.017      0.004     -0.411
 C6   C7 #8      H7    37   37    5    0     120.122     -0.449      0.020     -0.006      0.250
 H7   C7 #8      C6     5   37   37    0     120.122     -0.449      0.003     -0.001      0.279
 C8   C7 #8      H7    37   37    5    0     120.123     -0.448      0.017     -0.005      0.250
 H7   C7 #8      C8     5   37   37    0     120.123     -0.448      0.003     -0.001      0.279
 C7   C8 #9      C9    37   37   37    0     119.221     -0.756      0.017      0.014     -0.411
 C9   C8 #9      C7    37   37   37    0     119.221     -0.756      0.021      0.017     -0.411
 C7   C8 #9      H8    37   37    5    0     120.386     -0.185      0.017     -0.002      0.250
 H8   C8 #9      C7     5   37   37    0     120.386     -0.185      0.002      0.000      0.279
 C9   C8 #9      H8    37   37    5    0     120.393     -0.178      0.021     -0.002      0.250
 H8   C8 #9      C9     5   37   37    0     120.393     -0.178      0.002      0.000      0.279
 O1   C9 #10     C8     6   37   37    0     116.396     -0.099      0.033     -0.007      0.830
 C8   C9 #10     O1    37   37    6    0     116.396     -0.099      0.021     -0.002      0.339
 O1   C9 #10     C10    6   37   37    0     121.303      4.808      0.033      0.330      0.830
 C10  C9 #10     O1    37   37    6    0     121.303      4.808      0.022      0.091      0.339
 C8   C9 #10     C10   37   37   37    0     122.301      2.324      0.021     -0.051     -0.411
 C10  C9 #10     C8    37   37   37    0     122.301      2.324      0.022     -0.054     -0.411
 C4   C10 #11    C5     2   37   37    1     124.660      4.965      0.014      0.057      0.321
 C5   C10 #11    C4    37   37    2    1     124.660      4.965      0.027      0.080      0.235
 C4   C10 #11    C9     2   37   37    1     117.685     -2.010      0.014     -0.023      0.321
 C9   C10 #11    C4    37   37    2    1     117.685     -2.010      0.022     -0.026      0.235
 C5   C10 #11    C9    37   37   37    0     117.655     -2.322      0.027      0.065     -0.411
 C9   C10 #11    C5    37   37   37    0     117.655     -2.322      0.022      0.054     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3592


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   C3   O11 #12        6  3  2  7         0.000       0.000      0.127
 O1   C2   O11  C3 #4          6  3  7  2         0.000       0.000      0.127
 C3   C2   O11  O1 #2          2  3  7  6         0.000       0.000      0.127
 C2   C3   C4   H3 #13         3  2  2  5         0.000       0.000      0.012
 C2   C3   H3   C4 #5          3  2  5  2         0.000       0.000      0.012
 C4   C3   H3   C2 #3          2  2  5  3         0.000       0.000      0.012
 CL1  C4   C3   C10 #11       12  2  2 37         0.000       0.000      0.020
 CL1  C4   C10  C3 #4         12  2 37  2         0.000       0.000      0.020
 C3   C4   C10  CL1 #1         2  2 37 12         0.000       0.000      0.020
 C6   C5   C10  H5 #14        37 37 37  5         0.000       0.000      0.015
 C6   C5   H5   C10 #11       37 37  5 37         0.000       0.000      0.015
 C10  C5   H5   C6 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #15        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #8         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #6         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #16        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #9         37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #7         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H8 #17        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #10        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #8         37 37  5 37         0.000       0.000      0.015
 O1   C9   C8   C10 #11        6 37 37 37         0.000       0.000      0.048
 O1   C9   C10  C8 #9          6 37 37 37         0.000       0.000      0.048
 C8   C9   C10  O1 #2         37 37 37  6         0.000       0.000      0.048
 C4   C10  C5   C9 #10         2 37 37 37         0.000       0.000      0.031
 C4   C10  C9   C5 #6          2 37 37 37         0.000       0.000      0.031
 C5   C10  C9   C4 #5         37 37 37  2         0.000       0.000      0.031

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #5      C3 #4      C2       12   2   2   3     0    -179.999     0.000   0.000  12.000   0.000
 CL1  C4 #5      C3 #4      H3       12   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 CL1  C4 #5      C10 #11    C5       12   2  37  37     1      -0.003     0.000   0.000   2.000   0.000
 CL1  C4 #5      C10 #11    C9       12   2  37  37     1     179.999     0.000   0.000   2.000   0.000
 O1   C2 #3      C3 #4      C4        6   3   2   2     1       0.002    -0.143  -0.143   1.466   0.000
 O1   C2 #3      C3 #4      H3        6   3   2   5     1    -179.998     0.000   0.359   1.539   0.194
 O1   C9 #10     C8 #9      C7        6  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 O1   C9 #10     C8 #9      H8        6  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 O1   C9 #10     C10 #11    C4        6  37  37   2     0      -0.001     0.000   0.000   7.000   0.000
 O1   C9 #10     C10 #11    C5        6  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C2   O1 #2      C9 #10     C8        3   6  37  37     0    -179.999     0.000   0.000   2.576   0.000
 C2   O1 #2      C9 #10     C10       3   6  37  37     0       0.002     0.000   0.000   2.576   0.000
 C2   C3 #4      C4 #5      C10       3   2   2  37     0      -0.001     0.000   0.000  12.000   0.000
 C3   C2 #3      O1 #2      C9        2   3   6  37     2      -0.002     0.000   0.000   5.500   0.000
 C3   C4 #5      C10 #11    C5        2   2  37  37     1     179.998     0.000   0.000   1.542   0.434
 C3   C4 #5      C10 #11    C9        2   2  37  37     1       0.001     0.434   0.000   1.542   0.434
 C4   C3 #4      C2 #3      O11       2   2   3   7     1     179.998     0.000   0.362   1.978   0.000
 C4   C10 #11    C5 #6      C6        2  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C4   C10 #11    C5 #6      H5        2  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 C4   C10 #11    C9 #10     C8        2  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C8       37  37  37  37     0      -0.007     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H7       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C10 #11    C9 #10     C8       37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C6   C5 #6      C10 #11    C9       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C9       37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C6   C7 #8      C8 #9      H8       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      C10      37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H5       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C8 #9      C9 #10     C10      37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C8   C7 #8      C6 #7      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   O1 #2      C2 #3      O11      37   6   3   7     0    -179.999     0.000   0.635   5.890  -0.446
 C9   C8 #9      C7 #8      H7       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C9   C10 #11    C5 #6      H5       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C10  C4 #5      C3 #4      H3       37   2   2   5     0     179.998     0.000   0.000  12.000   0.000
 C10  C5 #6      C6 #7      H6       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C10  C9 #10     C8 #9      H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 O11  C2 #3      C3 #4      H3        7   3   2   5     1      -0.001     0.000   0.000   2.046   0.000
 H5   C5 #6      C6 #7      H6        5  37  37   5     0      -0.007     0.000   0.000   7.000   0.000
 H6   C6 #7      C7 #8      H7        5  37  37   5     0       0.007     0.000   0.000   7.000   0.000
 H7   C7 #8      C8 #9      H8        5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.2910


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     6.052    23.202    42.619   -19.417   -17.150     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      CL1 #1      4.536   -0.076    0.016   -0.092    2.357  3.866  0.132 
 C2 #3      CL1 #1      4.037   -0.136    0.137   -0.273   -6.020  4.038  0.136 
 C4 #5      O1 #2       2.810    1.783    2.890   -1.107   -2.260  3.936  0.063 
 C5 #6      CL1 #1      3.153    1.739    3.336   -1.597    1.633  4.142  0.136 
 C5 #6      O1 #2       3.701   -0.051    0.136   -0.187    2.315  3.936  0.063 
 C5 #6      C2 #3       4.254   -0.063    0.041   -0.104   -8.166  4.095  0.067 
 C5 #6      C3 #4       3.732   -0.001    0.288   -0.290    1.339  4.193  0.068 
 C6 #7      CL1 #1      4.553   -0.107    0.040   -0.147    1.515  4.142  0.136 
 C6 #7      O1 #2       4.172   -0.056    0.029   -0.086    2.743  3.936  0.063 
 C6 #7      C4 #5       3.807   -0.028    0.227   -0.255   -1.081  4.193  0.068 
 C7 #8      O1 #2       3.664   -0.046    0.154   -0.200    2.339  3.936  0.063 
 C7 #8      C4 #5       4.282   -0.066    0.052   -0.118   -1.283  4.193  0.068 
 C8 #9      C2 #3       3.671   -0.012    0.261   -0.273   -7.085  4.095  0.067 
 C8 #9      C3 #4       4.182   -0.068    0.070   -0.138    1.596  4.193  0.068 
 C8 #9      C4 #5       3.753   -0.010    0.269   -0.279   -1.096  4.193  0.068 
 C8 #9      C5 #6       2.793    3.985    5.845   -1.860    1.971  4.193  0.068 
 C9 #10     CL1 #1      4.043   -0.134    0.186   -0.319   -0.703  4.142  0.136 
 C9 #10     C3 #4       2.788    4.048    5.927   -1.879   -0.982  4.193  0.068 
 C9 #10     C6 #7       2.764    4.397    6.381   -1.984   -1.095  4.193  0.068 
 C10 #11    C2 #3       2.855    2.473    3.848   -1.375    1.718  4.095  0.067 
 C10 #11    C7 #8       2.821    3.617    5.363   -1.746   -0.370  4.193  0.068 
 O11 #12    C4 #5       3.552   -0.024    0.206   -0.230   -4.399  3.916  0.061 
 O11 #12    C9 #10      3.563   -0.027    0.198   -0.225   -3.241  3.916  0.061 
 O11 #12    C10 #11     4.080   -0.057    0.036   -0.093   -1.302  3.916  0.061 
 H3 #13     CL1 #1      2.821    0.689    1.313   -0.624   -1.822  3.713  0.053 
 H3 #13     O1 #2       3.384   -0.035    0.028   -0.063   -2.529  3.325  0.035 
 H3 #13     C9 #10      3.870   -0.024    0.019   -0.043    1.048  3.793  0.025 
 H3 #13     C10 #11     3.434   -0.009    0.085   -0.094    0.305  3.793  0.025 
 H3 #13     O11 #12     2.556    0.329    0.694   -0.365   -8.172  3.280  0.036 
 H5 #14     CL1 #1      2.771    0.874    1.574   -0.699   -2.472  3.713  0.053 
 H5 #14     C4 #5       2.811    0.446    0.788   -0.342    1.457  3.793  0.025 
 H5 #14     C7 #8       3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H5 #14     C8 #9       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #14     C9 #10      3.395   -0.004    0.098   -0.101    0.895  3.793  0.025 
 H6 #15     C8 #9       3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H6 #15     C9 #10      3.852   -0.024    0.020   -0.044    1.053  3.793  0.025 
 H6 #15     C10 #11     3.417   -0.007    0.090   -0.097    0.306  3.793  0.025 
 H6 #15     H5 #14      2.452    0.070    0.220   -0.150    2.239  2.970  0.022 
 H7 #16     C5 #6       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H7 #16     C9 #10      3.393   -0.003    0.098   -0.102    0.895  3.793  0.025 
 H7 #16     C10 #11     3.908   -0.024    0.017   -0.040    0.357  3.793  0.025 
 H7 #16     H6 #15      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H8 #17     O1 #2       2.592    0.319    0.674   -0.355   -3.288  3.325  0.035 
 H8 #17     C5 #6       3.879   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H8 #17     C6 #7       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H8 #17     C10 #11     3.424   -0.008    0.088   -0.096    0.305  3.793  0.025 
 H8 #17     H7 #16      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAYWEF

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          10
       PI PAIR ON O OR S          11
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           5
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    P2 #2        25    O2 #3         6    O11 #4        6
 O13 #5        6    O14 #6       32    C14 #7        1    C15 #8        1
 C16 #9        1    O21 #10       6    O23 #11       6    O24 #12      32
 C24 #13       1    C25 #14       1    C26 #15       1    H141 #16      5
 H142 #17      5    H151 #18      5    H152 #19      5    H161 #20      5
 H162 #21      5    H241 #22      5    H242 #23      5    H251 #24      5
 H252 #25      5    H261 #26      5    H262 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO4    P2 #2       PO4    O2 #3       OPO3   O11 #4      OPO3
 O13 #5      OPO3   O14 #6      OP     C14 #7      CR     C15 #8      CR  
 C16 #9      CR     O21 #10     OPO3   O23 #11     OPO3   O24 #12     OP  
 C24 #13     CR     C25 #14     CR     C26 #15     CR     H141 #16    HC  
 H142 #17    HC     H151 #18    HC     H152 #19    HC     H161 #20    HC  
 H162 #21    HC     H241 #22    HC     H242 #23    HC     H251 #24    HC  
 H252 #25    HC     H261 #26    HC     H262 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.514    P2 #2      1.514    O2 #3     -0.542    O11 #4    -0.551
 O13 #5    -0.551    O14 #6    -0.700    C14 #7     0.280    C15 #8     0.000
 C16 #9     0.280    O21 #10   -0.551    O23 #11   -0.551    O24 #12   -0.700
 C24 #13    0.280    C25 #14    0.000    C26 #15    0.280    H141 #16   0.000
 H142 #17   0.000    H151 #18   0.000    H152 #19   0.000    H161 #20   0.000
 H162 #21   0.000    H241 #22   0.000    H242 #23   0.000    H251 #24   0.000
 H252 #25   0.000    H261 #26   0.000    H262 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    O2 #3      0.000    O11 #4     0.000
 O13 #5     0.000    O14 #6     0.000    C14 #7     0.000    C15 #8     0.000
 C16 #9     0.000    O21 #10    0.000    O23 #11    0.000    O24 #12    0.000
 C24 #13    0.000    C25 #14    0.000    C26 #15    0.000    H141 #16   0.000
 H142 #17   0.000    H151 #18   0.000    H152 #19   0.000    H161 #20   0.000
 H162 #21   0.000    H241 #22   0.000    H242 #23   0.000    H251 #24   0.000
 H252 #25   0.000    H261 #26   0.000    H262 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -244.65194
 
 Bond Stretching          2.36936
 Angle Bending           12.07376
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.73936
 Bond Torsion
     Rotatable Bonds      0.10320
     Ring Bonds          -5.04597
     Total Torsion       -4.94277
 Nonbonded
     vdW Repulsion       31.34364
     vdW Attraction     -24.15036
     Net vdW              7.19328
 Electrostatic         -259.60622
 
     RMS gradient =  1.39E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O2 #3         25    6     0      1.592    1.630   -0.038     0.598     5.243
 P1 #1      O11 #4        25    6     0      1.606    1.630   -0.024     0.235     5.243
 P1 #1      O13 #5        25    6     0      1.614    1.630   -0.016     0.096     5.243
 P1 #1      O14 #6        25   32     0      1.494    1.510   -0.016     0.155     8.296
 P2 #2      O2 #3         25    6     0      1.592    1.630   -0.038     0.597     5.243
 P2 #2      O21 #10       25    6     0      1.614    1.630   -0.016     0.095     5.243
 P2 #2      O23 #11       25    6     0      1.606    1.630   -0.024     0.234     5.243
 P2 #2      O24 #12       25   32     0      1.494    1.510   -0.016     0.155     8.296
 O11 #4     C16 #9         6    1     0      1.415    1.418   -0.003     0.003     5.047
 O13 #5     C14 #7         6    1     0      1.416    1.418   -0.002     0.002     5.047
 C14 #7     C15 #8         1    1     0      1.520    1.508    0.012     0.045     4.258
 C14 #7     H141 #16       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #7     H142 #17       1    5     0      1.094    1.093    0.001     0.001     4.766
 C15 #8     C16 #9         1    1     0      1.520    1.508    0.012     0.043     4.258
 C15 #8     H151 #18       1    5     0      1.095    1.093    0.002     0.001     4.766
 C15 #8     H152 #19       1    5     0      1.097    1.093    0.004     0.005     4.766
 C16 #9     H161 #20       1    5     0      1.094    1.093    0.001     0.001     4.766
 C16 #9     H162 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 O21 #10    C26 #15        6    1     0      1.416    1.418   -0.002     0.002     5.047
 O23 #11    C24 #13        6    1     0      1.415    1.418   -0.003     0.003     5.047
 C24 #13    C25 #14        1    1     0      1.520    1.508    0.012     0.043     4.258
 C24 #13    H241 #22       1    5     0      1.094    1.093    0.001     0.001     4.766
 C24 #13    H242 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C25 #14    C26 #15        1    1     0      1.520    1.508    0.012     0.045     4.258
 C25 #14    H251 #24       1    5     0      1.094    1.093    0.001     0.001     4.766
 C25 #14    H252 #25       1    5     0      1.097    1.093    0.004     0.005     4.766
 C26 #15    H261 #26       1    5     0      1.095    1.093    0.002     0.002     4.766
 C26 #15    H262 #27       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.3694


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   P1 #1      O11    6   25    6    0     106.072     99.311      6.761      1.689      1.769
 O2   P1 #1      O13    6   25    6    0     102.865     99.311      3.554      0.478      1.769
 O2   P1 #1      O14    6   25   32    0     114.706    109.688      5.018      0.799      1.501
 O11  P1 #1      O13    6   25    6    0     102.578     99.311      3.267      0.404      1.769
 O11  P1 #1      O14    6   25   32    0     115.739    109.688      6.051      1.154      1.501
 O13  P1 #1      O14    6   25   32    0     113.390    109.688      3.702      0.439      1.501
 O2   P2 #2      O21    6   25    6    0     102.863     99.311      3.552      0.477      1.769
 O2   P2 #2      O23    6   25    6    0     106.073     99.311      6.762      1.689      1.769
 O2   P2 #2      O24    6   25   32    0     114.706    109.688      5.018      0.800      1.501
 O21  P2 #2      O23    6   25    6    0     102.579     99.311      3.268      0.405      1.769
 O21  P2 #2      O24    6   25   32    0     113.391    109.688      3.703      0.440      1.501
 O23  P2 #2      O24    6   25   32    0     115.738    109.688      6.050      1.153      1.501
 P1   O2 #3      P2    25    6   25    0     122.906    129.375     -6.469      0.745      0.777
 P1   O11 #4     C16   25    6    1    0     118.215    115.581      2.634      0.164      1.095
 P1   O13 #5     C14   25    6    1    0     117.682    115.581      2.101      0.104      1.095
 O13  C14 #7     C15    6    1    1    0     110.507    108.133      2.374      0.121      0.992
 O13  C14 #7     H141   6    1    5    0     109.369    108.577      0.792      0.011      0.781
 O13  C14 #7     H142   6    1    5    0     107.939    108.577     -0.638      0.007      0.781
 C15  C14 #7     H141   1    1    5    0     111.346    110.549      0.797      0.009      0.636
 C15  C14 #7     H142   1    1    5    0     109.949    110.549     -0.600      0.005      0.636
 H141 C14 #7     H142   5    1    5    0     107.626    108.836     -1.210      0.017      0.516
 C14  C15 #8     C16    1    1    1    0     110.390    109.608      0.782      0.011      0.851
 C14  C15 #8     H151   1    1    5    0     110.414    110.549     -0.135      0.000      0.636
 C14  C15 #8     H152   1    1    5    0     108.591    110.549     -1.958      0.054      0.636
 C16  C15 #8     H151   1    1    5    0     110.408    110.549     -0.141      0.000      0.636
 C16  C15 #8     H152   1    1    5    0     108.603    110.549     -1.946      0.054      0.636
 H151 C15 #8     H152   5    1    5    0     108.371    108.836     -0.465      0.002      0.516
 O11  C16 #9     C15    6    1    1    0     110.242    108.133      2.109      0.095      0.992
 O11  C16 #9     H161   6    1    5    0     108.025    108.577     -0.552      0.005      0.781
 O11  C16 #9     H162   6    1    5    0     109.616    108.577      1.039      0.018      0.781
 C15  C16 #9     H161   1    1    5    0     110.050    110.549     -0.499      0.003      0.636
 C15  C16 #9     H162   1    1    5    0     111.123    110.549      0.574      0.005      0.636
 H161 C16 #9     H162   5    1    5    0     107.699    108.836     -1.137      0.015      0.516
 P2   O21 #10    C26   25    6    1    0     117.681    115.581      2.100      0.104      1.095
 P2   O23 #11    C24   25    6    1    0     118.215    115.581      2.634      0.163      1.095
 O23  C24 #13    C25    6    1    1    0     110.244    108.133      2.111      0.095      0.992
 O23  C24 #13    H241   6    1    5    0     108.027    108.577     -0.550      0.005      0.781
 O23  C24 #13    H242   6    1    5    0     109.616    108.577      1.039      0.018      0.781
 C25  C24 #13    H241   1    1    5    0     110.050    110.549     -0.499      0.003      0.636
 C25  C24 #13    H242   1    1    5    0     111.117    110.549      0.568      0.004      0.636
 H241 C24 #13    H242   5    1    5    0     107.702    108.836     -1.134      0.015      0.516
 C24  C25 #14    C26    1    1    1    0     110.392    109.608      0.784      0.011      0.851
 C24  C25 #14    H251   1    1    5    0     110.411    110.549     -0.138      0.000      0.636
 C24  C25 #14    H252   1    1    5    0     108.601    110.549     -1.948      0.054      0.636
 C26  C25 #14    H251   1    1    5    0     110.416    110.549     -0.133      0.000      0.636
 C26  C25 #14    H252   1    1    5    0     108.589    110.549     -1.960      0.054      0.636
 H251 C25 #14    H252   5    1    5    0     108.368    108.836     -0.468      0.002      0.516
 O21  C26 #15    C25    6    1    1    0     110.507    108.133      2.374      0.120      0.992
 O21  C26 #15    H261   6    1    5    0     109.368    108.577      0.791      0.011      0.781
 O21  C26 #15    H262   6    1    5    0     107.938    108.577     -0.639      0.007      0.781
 C25  C26 #15    H261   1    1    5    0     111.344    110.549      0.795      0.009      0.636
 C25  C26 #15    H262   1    1    5    0     109.950    110.549     -0.599      0.005      0.636
 H261 C26 #15    H262   5    1    5    0     107.630    108.836     -1.206      0.017      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.0738


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   P1 #1      O11    6   25    6    0     106.072      6.761     -0.038     -0.195      0.300
 O11  P1 #1      O2     6   25    6    0     106.072      6.761     -0.024     -0.124      0.300
 O2   P1 #1      O13    6   25    6    0     102.865      3.554     -0.038     -0.103      0.300
 O13  P1 #1      O2     6   25    6    0     102.865      3.554     -0.016     -0.042      0.300
 O2   P1 #1      O14    6   25   32    0     114.706      5.018     -0.038     -0.145      0.300
 O14  P1 #1      O2    32   25    6    0     114.706      5.018     -0.016     -0.060      0.300
 O11  P1 #1      O13    6   25    6    0     102.578      3.267     -0.024     -0.060      0.300
 O13  P1 #1      O11    6   25    6    0     102.578      3.267     -0.016     -0.039      0.300
 O11  P1 #1      O14    6   25   32    0     115.739      6.051     -0.024     -0.111      0.300
 O14  P1 #1      O11   32   25    6    0     115.739      6.051     -0.016     -0.072      0.300
 O13  P1 #1      O14    6   25   32    0     113.390      3.702     -0.016     -0.044      0.300
 O14  P1 #1      O13   32   25    6    0     113.390      3.702     -0.016     -0.044      0.300
 O2   P2 #2      O21    6   25    6    0     102.863      3.552     -0.038     -0.102      0.300
 O21  P2 #2      O2     6   25    6    0     102.863      3.552     -0.016     -0.042      0.300
 O2   P2 #2      O23    6   25    6    0     106.073      6.762     -0.038     -0.195      0.300
 O23  P2 #2      O2     6   25    6    0     106.073      6.762     -0.024     -0.124      0.300
 O2   P2 #2      O24    6   25   32    0     114.706      5.018     -0.038     -0.145      0.300
 O24  P2 #2      O2    32   25    6    0     114.706      5.018     -0.016     -0.060      0.300
 O21  P2 #2      O23    6   25    6    0     102.579      3.268     -0.016     -0.038      0.300
 O23  P2 #2      O21    6   25    6    0     102.579      3.268     -0.024     -0.060      0.300
 O21  P2 #2      O24    6   25   32    0     113.391      3.703     -0.016     -0.044      0.300
 O24  P2 #2      O21   32   25    6    0     113.391      3.703     -0.016     -0.044      0.300
 O23  P2 #2      O24    6   25   32    0     115.738      6.050     -0.024     -0.111      0.300
 O24  P2 #2      O23   32   25    6    0     115.738      6.050     -0.016     -0.072      0.300
 P1   O2 #3      P2    25    6   25    0     122.906     -6.469     -0.038      0.311      0.500
 P2   O2 #3      P1    25    6   25    0     122.906     -6.469     -0.038      0.311      0.500
 P1   O11 #4     C16   25    6    1    0     118.215      2.634     -0.024     -0.081      0.500
 C16  O11 #4     P1     1    6   25    0     118.215      2.634     -0.003     -0.006      0.300
 P1   O13 #5     C14   25    6    1    0     117.682      2.101     -0.016     -0.041      0.500
 C14  O13 #5     P1     1    6   25    0     117.682      2.101     -0.002     -0.003      0.300
 O13  C14 #7     C15    6    1    1    0     110.507      2.374     -0.002     -0.005      0.417
 C15  C14 #7     O13    1    1    6    0     110.507      2.374      0.012      0.013      0.173
 O13  C14 #7     H141   6    1    5    0     109.369      0.792     -0.002     -0.002      0.436
 H141 C14 #7     O13    5    1    6    0     109.369      0.792      0.002      0.000      0.013
 O13  C14 #7     H142   6    1    5    0     107.939     -0.638     -0.002      0.001      0.436
 H142 C14 #7     O13    5    1    6    0     107.939     -0.638      0.001      0.000      0.013
 C15  C14 #7     H141   1    1    5    0     111.346      0.797      0.012      0.006      0.227
 H141 C14 #7     C15    5    1    1    0     111.346      0.797      0.002      0.000      0.070
 C15  C14 #7     H142   1    1    5    0     109.949     -0.600      0.012     -0.004      0.227
 H142 C14 #7     C15    5    1    1    0     109.949     -0.600      0.001      0.000      0.070
 H141 C14 #7     H142   5    1    5    0     107.626     -1.210      0.002     -0.001      0.115
 H142 C14 #7     H141   5    1    5    0     107.626     -1.210      0.001      0.000      0.115
 C14  C15 #8     C16    1    1    1    0     110.390      0.782      0.012      0.005      0.206
 C16  C15 #8     C14    1    1    1    0     110.390      0.782      0.012      0.005      0.206
 C14  C15 #8     H151   1    1    5    0     110.414     -0.135      0.012     -0.001      0.227
 H151 C15 #8     C14    5    1    1    0     110.414     -0.135      0.002      0.000      0.070
 C14  C15 #8     H152   1    1    5    0     108.591     -1.958      0.012     -0.014      0.227
 H152 C15 #8     C14    5    1    1    0     108.591     -1.958      0.004     -0.001      0.070
 C16  C15 #8     H151   1    1    5    0     110.408     -0.141      0.012     -0.001      0.227
 H151 C15 #8     C16    5    1    1    0     110.408     -0.141      0.002      0.000      0.070
 C16  C15 #8     H152   1    1    5    0     108.603     -1.946      0.012     -0.013      0.227
 H152 C15 #8     C16    5    1    1    0     108.603     -1.946      0.004     -0.001      0.070
 H151 C15 #8     H152   5    1    5    0     108.371     -0.465      0.002      0.000      0.115
 H152 C15 #8     H151   5    1    5    0     108.371     -0.465      0.004      0.000      0.115
 O11  C16 #9     C15    6    1    1    0     110.242      2.109     -0.003     -0.006      0.417
 C15  C16 #9     O11    1    1    6    0     110.242      2.109      0.012      0.011      0.173
 O11  C16 #9     H161   6    1    5    0     108.025     -0.552     -0.003      0.002      0.436
 H161 C16 #9     O11    5    1    6    0     108.025     -0.552      0.001      0.000      0.013
 O11  C16 #9     H162   6    1    5    0     109.616      1.039     -0.003     -0.003      0.436
 H162 C16 #9     O11    5    1    6    0     109.616      1.039      0.002      0.000      0.013
 C15  C16 #9     H161   1    1    5    0     110.050     -0.499      0.012     -0.003      0.227
 H161 C16 #9     C15    5    1    1    0     110.050     -0.499      0.001      0.000      0.070
 C15  C16 #9     H162   1    1    5    0     111.123      0.574      0.012      0.004      0.227
 H162 C16 #9     C15    5    1    1    0     111.123      0.574      0.002      0.000      0.070
 H161 C16 #9     H162   5    1    5    0     107.699     -1.137      0.001      0.000      0.115
 H162 C16 #9     H161   5    1    5    0     107.699     -1.137      0.002     -0.001      0.115
 P2   O21 #10    C26   25    6    1    0     117.681      2.100     -0.016     -0.041      0.500
 C26  O21 #10    P2     1    6   25    0     117.681      2.100     -0.002     -0.003      0.300
 P2   O23 #11    C24   25    6    1    0     118.215      2.634     -0.024     -0.080      0.500
 C24  O23 #11    P2     1    6   25    0     118.215      2.634     -0.003     -0.006      0.300
 O23  C24 #13    C25    6    1    1    0     110.244      2.111     -0.003     -0.006      0.417
 C25  C24 #13    O23    1    1    6    0     110.244      2.111      0.012      0.011      0.173
 O23  C24 #13    H241   6    1    5    0     108.027     -0.550     -0.003      0.002      0.436
 H241 C24 #13    O23    5    1    6    0     108.027     -0.550      0.001      0.000      0.013
 O23  C24 #13    H242   6    1    5    0     109.616      1.039     -0.003     -0.003      0.436
 H242 C24 #13    O23    5    1    6    0     109.616      1.039      0.002      0.000      0.013
 C25  C24 #13    H241   1    1    5    0     110.050     -0.499      0.012     -0.003      0.227
 H241 C24 #13    C25    5    1    1    0     110.050     -0.499      0.001      0.000      0.070
 C25  C24 #13    H242   1    1    5    0     111.117      0.568      0.012      0.004      0.227
 H242 C24 #13    C25    5    1    1    0     111.117      0.568      0.002      0.000      0.070
 H241 C24 #13    H242   5    1    5    0     107.702     -1.134      0.001      0.000      0.115
 H242 C24 #13    H241   5    1    5    0     107.702     -1.134      0.002     -0.001      0.115
 C24  C25 #14    C26    1    1    1    0     110.392      0.784      0.012      0.005      0.206
 C26  C25 #14    C24    1    1    1    0     110.392      0.784      0.012      0.005      0.206
 C24  C25 #14    H251   1    1    5    0     110.411     -0.138      0.012     -0.001      0.227
 H251 C25 #14    C24    5    1    1    0     110.411     -0.138      0.001      0.000      0.070
 C24  C25 #14    H252   1    1    5    0     108.601     -1.948      0.012     -0.013      0.227
 H252 C25 #14    C24    5    1    1    0     108.601     -1.948      0.004     -0.001      0.070
 C26  C25 #14    H251   1    1    5    0     110.416     -0.133      0.012     -0.001      0.227
 H251 C25 #14    C26    5    1    1    0     110.416     -0.133      0.001      0.000      0.070
 C26  C25 #14    H252   1    1    5    0     108.589     -1.960      0.012     -0.014      0.227
 H252 C25 #14    C26    5    1    1    0     108.589     -1.960      0.004     -0.001      0.070
 H251 C25 #14    H252   5    1    5    0     108.368     -0.468      0.001      0.000      0.115
 H252 C25 #14    H251   5    1    5    0     108.368     -0.468      0.004     -0.001      0.115
 O21  C26 #15    C25    6    1    1    0     110.507      2.374     -0.002     -0.005      0.417
 C25  C26 #15    O21    1    1    6    0     110.507      2.374      0.012      0.013      0.173
 O21  C26 #15    H261   6    1    5    0     109.368      0.791     -0.002     -0.002      0.436
 H261 C26 #15    O21    5    1    6    0     109.368      0.791      0.002      0.000      0.013
 O21  C26 #15    H262   6    1    5    0     107.938     -0.639     -0.002      0.001      0.436
 H262 C26 #15    O21    5    1    6    0     107.938     -0.639      0.001      0.000      0.013
 C25  C26 #15    H261   1    1    5    0     111.344      0.795      0.012      0.006      0.227
 H261 C26 #15    C25    5    1    1    0     111.344      0.795      0.002      0.000      0.070
 C25  C26 #15    H262   1    1    5    0     109.950     -0.599      0.012     -0.004      0.227
 H262 C26 #15    C25    5    1    1    0     109.950     -0.599      0.001      0.000      0.070
 H261 C26 #15    H262   5    1    5    0     107.630     -1.206      0.002     -0.001      0.115
 H262 C26 #15    H261   5    1    5    0     107.630     -1.206      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7394


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O2 #3      P2 #2      O21      25   6  25   6     0     171.300     0.033   0.000   0.000   0.650
 P1   O2 #3      P2 #2      O23      25   6  25   6     0      63.946     0.007   0.000   0.000   0.650
 P1   O2 #3      P2 #2      O24      25   6  25  32     0     -65.105     0.012   0.000   0.000   0.650
 P1   O11 #4     C16 #9     C15      25   6   1   1     0      56.737     0.001   0.000   0.000   0.200
 P1   O11 #4     C16 #9     H161     25   6   1   5     0     177.019     0.000   0.000   0.000   0.061
 P1   O11 #4     C16 #9     H162     25   6   1   5     0     -65.891     0.001   0.000   0.000   0.061
 P1   O13 #5     C14 #7     C15      25   6   1   1     0     -56.616     0.002   0.000   0.000   0.200
 P1   O13 #5     C14 #7     H141     25   6   1   5     0      66.302     0.002   0.000   0.000   0.061
 P1   O13 #5     C14 #7     H142     25   6   1   5     0    -176.879     0.000   0.000   0.000   0.061
 P2   O2 #3      P1 #1      O11      25   6  25   6     0      63.946     0.007   0.000   0.000   0.650
 P2   O2 #3      P1 #1      O13      25   6  25   6     0     171.299     0.033   0.000   0.000   0.650
 P2   O2 #3      P1 #1      O14      25   6  25  32     0     -65.105     0.012   0.000   0.000   0.650
 P2   O21 #10    C26 #15    C25      25   6   1   1     0     -56.615     0.002   0.000   0.000   0.200
 P2   O21 #10    C26 #15    H261     25   6   1   5     0      66.300     0.002   0.000   0.000   0.061
 P2   O21 #10    C26 #15    H262     25   6   1   5     0    -176.878     0.000   0.000   0.000   0.061
 P2   O23 #11    C24 #13    C25      25   6   1   1     0      56.733     0.001   0.000   0.000   0.200
 P2   O23 #11    C24 #13    H241     25   6   1   5     0     177.018     0.000   0.000   0.000   0.061
 P2   O23 #11    C24 #13    H242     25   6   1   5     0     -65.888     0.001   0.000   0.000   0.061
 O2   P1 #1      O11 #4     C16       6  25   6   1     0      59.691     0.000   0.000   0.000   0.777
 O2   P1 #1      O13 #5     C14       6  25   6   1     0     -62.357     0.003   0.000   0.000   0.777
 O2   P2 #2      O21 #10    C26       6  25   6   1     0     -62.357     0.003   0.000   0.000   0.777
 O2   P2 #2      O23 #11    C24       6  25   6   1     0      59.691     0.000   0.000   0.000   0.777
 O11  P1 #1      O13 #5     C14       6  25   6   1     0      47.637     0.079   0.000   0.000   0.777
 O11  C16 #9     C15 #8     C14       6   1   1   1     0     -58.310     0.748  -0.688   1.757   0.477
 O11  C16 #9     C15 #8     H151      6   1   1   5     0     179.324     0.000  -0.654   1.072   0.279
 O11  C16 #9     C15 #8     H152      6   1   1   5     0      60.636     0.327  -0.654   1.072   0.279
 O13  P1 #1      O11 #4     C16       6  25   6   1     0     -47.868     0.076   0.000   0.000   0.777
 O13  C14 #7     C15 #8     C16       6   1   1   1     0      58.546     0.756  -0.688   1.757   0.477
 O13  C14 #7     C15 #8     H151      6   1   1   5     0    -179.092     0.000  -0.654   1.072   0.279
 O13  C14 #7     C15 #8     H152      6   1   1   5     0     -60.407     0.322  -0.654   1.072   0.279
 O14  P1 #1      O11 #4     C16      32  25   6   1     0    -171.863     0.052   1.205   0.914   0.612
 O14  P1 #1      O13 #5     C14      32  25   6   1     0     173.179     0.036   1.205   0.914   0.612
 C14  C15 #8     C16 #9     H161      1   1   1   5     0    -177.365     0.000   0.639  -0.630   0.264
 C14  C15 #8     C16 #9     H162      1   1   1   5     0      63.429    -0.039   0.639  -0.630   0.264
 C16  C15 #8     C14 #7     H141      1   1   1   5     0     -63.212    -0.037   0.639  -0.630   0.264
 C16  C15 #8     C14 #7     H142      1   1   1   5     0     177.597     0.000   0.639  -0.630   0.264
 O21  P2 #2      O23 #11    C24       6  25   6   1     0     -47.867     0.076   0.000   0.000   0.777
 O21  C26 #15    C25 #14    C24       6   1   1   1     0      58.544     0.756  -0.688   1.757   0.477
 O21  C26 #15    C25 #14    H251      6   1   1   5     0    -179.088     0.000  -0.654   1.072   0.279
 O21  C26 #15    C25 #14    H252      6   1   1   5     0     -60.407     0.322  -0.654   1.072   0.279
 O23  P2 #2      O21 #10    C26       6  25   6   1     0      47.637     0.079   0.000   0.000   0.777
 O23  C24 #13    C25 #14    C26       6   1   1   1     0     -58.307     0.748  -0.688   1.757   0.477
 O23  C24 #13    C25 #14    H251      6   1   1   5     0     179.322     0.000  -0.654   1.072   0.279
 O23  C24 #13    C25 #14    H252      6   1   1   5     0      60.637     0.327  -0.654   1.072   0.279
 O24  P2 #2      O21 #10    C26      32  25   6   1     0     173.179     0.036   1.205   0.914   0.612
 O24  P2 #2      O23 #11    C24      32  25   6   1     0    -171.864     0.052   1.205   0.914   0.612
 C24  C25 #14    C26 #15    H261      1   1   1   5     0     -63.212    -0.037   0.639  -0.630   0.264
 C24  C25 #14    C26 #15    H262      1   1   1   5     0     177.594     0.000   0.639  -0.630   0.264
 C26  C25 #14    C24 #13    H241      1   1   1   5     0    -177.367     0.000   0.639  -0.630   0.264
 C26  C25 #14    C24 #13    H242      1   1   1   5     0      63.429    -0.039   0.639  -0.630   0.264
 H141 C14 #7     C15 #8     H151      5   1   1   5     0      59.150    -0.807   0.284  -1.386   0.314
 H141 C14 #7     C15 #8     H152      5   1   1   5     0     177.835    -0.001   0.284  -1.386   0.314
 H142 C14 #7     C15 #8     H151      5   1   1   5     0     -60.041    -0.827   0.284  -1.386   0.314
 H142 C14 #7     C15 #8     H152      5   1   1   5     0      58.644    -0.794   0.284  -1.386   0.314
 H151 C15 #8     C16 #9     H161      5   1   1   5     0      60.269    -0.833   0.284  -1.386   0.314
 H151 C15 #8     C16 #9     H162      5   1   1   5     0     -58.937    -0.801   0.284  -1.386   0.314
 H152 C15 #8     C16 #9     H161      5   1   1   5     0     -58.420    -0.789   0.284  -1.386   0.314
 H152 C15 #8     C16 #9     H162      5   1   1   5     0    -177.625    -0.001   0.284  -1.386   0.314
 H241 C24 #13    C25 #14    H251      5   1   1   5     0      60.262    -0.833   0.284  -1.386   0.314
 H241 C24 #13    C25 #14    H252      5   1   1   5     0     -58.423    -0.789   0.284  -1.386   0.314
 H242 C24 #13    C25 #14    H251      5   1   1   5     0     -58.942    -0.802   0.284  -1.386   0.314
 H242 C24 #13    C25 #14    H252      5   1   1   5     0    -177.627    -0.001   0.284  -1.386   0.314
 H251 C25 #14    C26 #15    H261      5   1   1   5     0      59.157    -0.807   0.284  -1.386   0.314
 H251 C25 #14    C26 #15    H262      5   1   1   5     0     -60.037    -0.827   0.284  -1.386   0.314
 H252 C25 #14    C26 #15    H261      5   1   1   5     0     177.838    -0.001   0.284  -1.386   0.314
 H252 C25 #14    C26 #15    H262      5   1   1   5     0      58.644    -0.794   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.9428


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -252.310     7.193    31.344   -24.150  -259.606     0.103

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O11 #4     P2 #2       3.282   -0.032    0.523   -0.554  -62.363  3.651  0.138 
 O13 #5     P2 #2       4.043   -0.105    0.037   -0.142  -50.760  3.651  0.138 
 O14 #6     P2 #2       3.405   -0.093    0.369   -0.462  -76.379  3.679  0.139 
 C14 #7     P2 #2       4.472   -0.079    0.018   -0.097   31.122  3.842  0.131 
 C14 #7     O2 #3       3.012    0.414    0.998   -0.584  -12.352  3.771  0.068 
 C14 #7     O11 #4      2.873    0.855    1.647   -0.791  -13.150  3.771  0.068 
 C14 #7     O14 #6      3.883   -0.067    0.051   -0.119  -12.412  3.795  0.069 
 C15 #8     P1 #1       3.019    1.048    2.300   -1.252    0.000  3.842  0.131 
 C15 #8     O2 #3       3.633   -0.064    0.109   -0.173    0.000  3.771  0.068 
 C15 #8     O14 #6      4.338   -0.045    0.012   -0.057    0.000  3.795  0.069 
 C16 #9     P2 #2       3.806   -0.131    0.148   -0.279   36.497  3.842  0.131 
 C16 #9     O2 #3       3.057    0.319    0.850   -0.531  -12.176  3.771  0.068 
 C16 #9     O13 #5      2.881    0.824    1.601   -0.778  -13.116  3.771  0.068 
 C16 #9     O14 #6      3.903   -0.067    0.048   -0.115  -12.348  3.795  0.069 
 O21 #10    P1 #1       4.043   -0.105    0.037   -0.142  -50.760  3.651  0.138 
 O23 #11    P1 #1       3.282   -0.032    0.522   -0.554  -62.363  3.651  0.138 
 O23 #11    O11 #4      4.033   -0.052    0.015   -0.067   24.708  3.558  0.076 
 O23 #11    O14 #6      3.142    0.033    0.395   -0.362   40.135  3.590  0.076 
 O24 #12    P1 #1       3.405   -0.093    0.369   -0.462  -76.378  3.679  0.139 
 O24 #12    O11 #4      3.142    0.033    0.395   -0.362   40.135  3.590  0.076 
 O24 #12    O14 #6      4.156   -0.049    0.013   -0.062   38.690  3.620  0.076 
 O24 #12    C16 #9      3.428   -0.022    0.245   -0.268  -18.713  3.795  0.069 
 C24 #13    P1 #1       3.806   -0.131    0.148   -0.279   36.497  3.842  0.131 
 C24 #13    O2 #3       3.057    0.319    0.850   -0.531  -12.176  3.771  0.068 
 C24 #13    O14 #6      3.428   -0.022    0.246   -0.268  -18.713  3.795  0.069 
 C24 #13    O21 #10     2.881    0.824    1.601   -0.777  -13.115  3.771  0.068 
 C24 #13    O24 #12     3.903   -0.067    0.048   -0.115  -12.348  3.795  0.069 
 C25 #14    P2 #2       3.019    1.048    2.300   -1.252    0.000  3.842  0.131 
 C25 #14    O2 #3       3.633   -0.064    0.109   -0.173    0.000  3.771  0.068 
 C25 #14    O24 #12     4.338   -0.045    0.012   -0.057    0.000  3.795  0.069 
 C26 #15    P1 #1       4.472   -0.079    0.018   -0.097   31.122  3.842  0.131 
 C26 #15    O2 #3       3.012    0.414    0.998   -0.584  -12.352  3.771  0.068 
 C26 #15    O23 #11     2.873    0.855    1.646   -0.791  -13.150  3.771  0.068 
 C26 #15    O24 #12     3.883   -0.067    0.051   -0.119  -12.411  3.795  0.069 
 H141 #16   P1 #1       2.884    0.146    0.534   -0.387    0.000  3.449  0.061 
 H141 #16   O2 #3       2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H141 #16   O11 #4      3.287   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H141 #16   C16 #9      2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H142 #17   P1 #1       3.516   -0.060    0.047   -0.107    0.000  3.449  0.061 
 H142 #17   C16 #9      3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H151 #18   O11 #4      3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H151 #18   O13 #5      3.359   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H151 #18   H141 #16    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H151 #18   H142 #17    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H152 #19   P1 #1       3.345   -0.059    0.089   -0.148    0.000  3.449  0.061 
 H152 #19   O11 #4      2.656    0.214    0.517   -0.303    0.000  3.325  0.035 
 H152 #19   O13 #5      2.660    0.210    0.510   -0.300    0.000  3.325  0.035 
 H152 #19   H141 #16    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H152 #19   H142 #17    2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 H161 #20   P1 #1       3.513   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H161 #20   C14 #7      3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H161 #20   H151 #18    2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H161 #20   H152 #19    2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H162 #21   P1 #1       2.887    0.144    0.529   -0.385    0.000  3.449  0.061 
 H162 #21   P2 #2       3.249   -0.050    0.129   -0.179    0.000  3.449  0.061 
 H162 #21   O2 #3       2.735    0.124    0.375   -0.251    0.000  3.325  0.035 
 H162 #21   O13 #5      3.295   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H162 #21   C14 #7      2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H162 #21   O24 #12     2.793    0.102    0.334   -0.233    0.000  3.368  0.034 
 H162 #21   H141 #16    2.625    0.003    0.100   -0.097    0.000  2.970  0.022 
 H162 #21   H151 #18    2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H162 #21   H152 #19    3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H241 #22   P2 #2       3.513   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H241 #22   C26 #15     3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H242 #23   P1 #1       3.249   -0.050    0.129   -0.179    0.000  3.449  0.061 
 H242 #23   P2 #2       2.887    0.144    0.529   -0.385    0.000  3.449  0.061 
 H242 #23   O2 #3       2.735    0.124    0.375   -0.251    0.000  3.325  0.035 
 H242 #23   O14 #6      2.793    0.102    0.334   -0.233    0.000  3.368  0.034 
 H242 #23   O21 #10     3.295   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H242 #23   C26 #15     2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H251 #24   O21 #10     3.359   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H251 #24   O23 #11     3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H251 #24   H241 #22    2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H251 #24   H242 #23    2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H252 #25   P2 #2       3.345   -0.059    0.089   -0.148    0.000  3.449  0.061 
 H252 #25   O21 #10     2.660    0.210    0.510   -0.300    0.000  3.325  0.035 
 H252 #25   O23 #11     2.657    0.214    0.517   -0.303    0.000  3.325  0.035 
 H252 #25   H241 #22    2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H252 #25   H242 #23    3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H261 #26   P2 #2       2.884    0.146    0.534   -0.387    0.000  3.449  0.061 
 H261 #26   O2 #3       2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H261 #26   O23 #11     3.287   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H261 #26   C24 #13     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H261 #26   H242 #23    2.624    0.003    0.100   -0.097    0.000  2.970  0.022 
 H261 #26   H251 #24    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H261 #26   H252 #25    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H262 #27   P2 #2       3.516   -0.060    0.047   -0.107    0.000  3.449  0.061 
 H262 #27   C24 #13     3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H262 #27   H251 #24    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H262 #27   H252 #25    2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAZVEF

 RING  1 HAS   4 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
  SUBRING           2 IS A 3-MEMBERED RING
  SUBRING           4 IS A 3-MEMBERED RING
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    O1 #2         7    C2 #3        22    C3 #4        22
 C4 #5        22    C5 #6         3    O2 #7         7    C6 #8        22
 C7 #9        22    C8 #10       22    C9 #11        3    O3 #12        7
 C10 #13      22    C11 #14      22    C12 #15      22    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=OR   O1 #2       O=CR   C2 #3       CR3R   C3 #4       CR3R
 C4 #5       CR3R   C5 #6       C=OR   O2 #7       O=CR   C6 #8       CR3R
 C7 #9       CR3R   C8 #10      CR3R   C9 #11      C=OR   O3 #12      O=CR
 C10 #13     CR3R   C11 #14     CR3R   C12 #15     CR3R   H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.570    O1 #2     -0.570    C2 #3      0.000    C3 #4     -0.200
 C4 #5     -0.200    C5 #6      0.570    O2 #7     -0.570    C6 #8      0.000
 C7 #9     -0.200    C8 #10    -0.200    C9 #11     0.570    O3 #12    -0.570
 C10 #13    0.000    C11 #14   -0.200    C12 #15   -0.200    H1 #16     0.100
 H2 #17     0.100    H3 #18     0.100    H4 #19     0.100    H5 #20     0.100
 H6 #21     0.100    H7 #22     0.100    H8 #23     0.100    H9 #24     0.100
 H10 #25    0.100    H11 #26    0.100    H12 #27    0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    O2 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    O3 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     69.37451
 
 Bond Stretching          3.49487
 Angle Bending            3.79223
 Out-of-Plane Bending     0.03067
 Stretch-Bend            -1.88073
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          20.73450
     Total Torsion       20.73450
 Nonbonded
     vdW Repulsion       37.86937
     vdW Attraction     -24.97957
     Net vdW             12.88981
 Electrostatic           30.31317
 
     RMS gradient =  2.65E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #2          3    7     0      1.225    1.222    0.003     0.007    12.950
 C1 #1      C2 #3          3   22     0      1.500    1.465    0.035     0.381     4.593
 C1 #1      C10 #13        3   22     0      1.497    1.465    0.032     0.316     4.593
 C2 #3      C3 #4         22   22     0      1.528    1.499    0.029     0.229     3.969
 C2 #3      C4 #5         22   22     0      1.528    1.499    0.029     0.224     3.969
 C2 #3      C5 #6         22    3     0      1.498    1.465    0.033     0.336     4.593
 C3 #4      C4 #5         22   22     0      1.499    1.499    0.000     0.000     3.969
 C3 #4      H1 #16        22    5     0      1.085    1.082    0.003     0.004     5.191
 C3 #4      H2 #17        22    5     0      1.085    1.082    0.003     0.004     5.191
 C4 #5      H3 #18        22    5     0      1.085    1.082    0.003     0.003     5.191
 C4 #5      H4 #19        22    5     0      1.085    1.082    0.003     0.004     5.191
 C5 #6      O2 #7          3    7     0      1.224    1.222    0.002     0.004    12.950
 C5 #6      C6 #8          3   22     0      1.498    1.465    0.033     0.337     4.593
 C6 #8      C7 #9         22   22     0      1.528    1.499    0.029     0.229     3.969
 C6 #8      C8 #10        22   22     0      1.528    1.499    0.029     0.225     3.969
 C6 #8      C9 #11        22    3     0      1.500    1.465    0.035     0.382     4.593
 C7 #9      C8 #10        22   22     0      1.499    1.499    0.000     0.000     3.969
 C7 #9      H5 #20        22    5     0      1.085    1.082    0.003     0.004     5.191
 C7 #9      H6 #21        22    5     0      1.085    1.082    0.003     0.004     5.191
 C8 #10     H7 #22        22    5     0      1.085    1.082    0.003     0.003     5.191
 C8 #10     H8 #23        22    5     0      1.085    1.082    0.003     0.004     5.191
 C9 #11     O3 #12         3    7     0      1.225    1.222    0.003     0.007    12.950
 C9 #11     C10 #13        3   22     0      1.497    1.465    0.032     0.316     4.593
 C10 #13    C11 #14       22   22     0      1.528    1.499    0.029     0.225     3.969
 C10 #13    C12 #15       22   22     0      1.528    1.499    0.029     0.230     3.969
 C11 #14    C12 #15       22   22     0      1.497    1.499   -0.002     0.002     3.969
 C11 #14    H9 #24        22    5     0      1.085    1.082    0.003     0.004     5.191
 C11 #14    H10 #25       22    5     0      1.085    1.082    0.003     0.004     5.191
 C12 #15    H11 #26       22    5     0      1.085    1.082    0.003     0.004     5.191
 C12 #15    H12 #27       22    5     0      1.085    1.082    0.003     0.004     5.191

      TOTAL BOND STRAIN ENERGY =     3.4949


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      C2     7    3   22    0     122.097    121.851      0.246      0.001      1.093
 O1   C1 #1      C10    7    3   22    0     121.982    121.851      0.131      0.000      1.093
 C2   C1 #1      C10   22    3   22    0     115.916    115.334      0.582      0.007      0.932
 C1   C2 #3      C3     3   22   22    0     117.407    119.252     -1.845      0.065      0.861
 C1   C2 #3      C4     3   22   22    0     117.677    119.252     -1.575      0.047      0.861
 C1   C2 #3      C5     3   22    3    0     116.206    122.977     -6.771      0.862      0.819
 C3   C2 #3      C4    22   22   22    3      58.728     60.000     -1.272      0.006      0.171
 C3   C2 #3      C5    22   22    3    0     118.196    119.252     -1.056      0.021      0.861
 C4   C2 #3      C5    22   22    3    0     116.375    119.252     -2.877      0.159      0.861
 C2   C3 #4      C4    22   22   22    3      60.627     60.000      0.627      0.001      0.171
 C2   C3 #4      H1    22   22    5    0     118.580    117.875      0.705      0.006      0.583
 C2   C3 #4      H2    22   22    5    0     118.754    117.875      0.879      0.010      0.583
 C4   C3 #4      H1    22   22    5    0     117.780    117.875     -0.095      0.000      0.583
 C4   C3 #4      H2    22   22    5    0     117.950    117.875      0.075      0.000      0.583
 H1   C3 #4      H2     5   22    5    0     113.446    114.938     -1.492      0.012      0.242
 C2   C4 #5      C3    22   22   22    3      60.645     60.000      0.645      0.002      0.171
 C2   C4 #5      H3    22   22    5    0     118.777    117.875      0.902      0.010      0.583
 C2   C4 #5      H4    22   22    5    0     118.631    117.875      0.756      0.007      0.583
 C3   C4 #5      H3    22   22    5    0     117.460    117.875     -0.415      0.002      0.583
 C3   C4 #5      H4    22   22    5    0     117.561    117.875     -0.314      0.001      0.583
 H3   C4 #5      H4     5   22    5    0     113.805    114.938     -1.133      0.007      0.242
 C2   C5 #6      O2    22    3    7    0     122.223    121.851      0.372      0.003      1.093
 C2   C5 #6      C6    22    3   22    0     115.538    115.334      0.204      0.001      0.932
 O2   C5 #6      C6     7    3   22    0     122.212    121.851      0.361      0.003      1.093
 C5   C6 #8      C7     3   22   22    0     118.199    119.252     -1.053      0.021      0.861
 C5   C6 #8      C8     3   22   22    0     116.379    119.252     -2.873      0.159      0.861
 C5   C6 #8      C9     3   22    3    0     116.203    122.977     -6.774      0.863      0.819
 C7   C6 #8      C8    22   22   22    3      58.728     60.000     -1.272      0.006      0.171
 C7   C6 #8      C9    22   22    3    0     117.408    119.252     -1.844      0.065      0.861
 C8   C6 #8      C9    22   22    3    0     117.675    119.252     -1.577      0.047      0.861
 C6   C7 #9      C8    22   22   22    3      60.627     60.000      0.627      0.001      0.171
 C6   C7 #9      H5    22   22    5    0     118.751    117.875      0.876      0.010      0.583
 C6   C7 #9      H6    22   22    5    0     118.573    117.875      0.698      0.006      0.583
 C8   C7 #9      H5    22   22    5    0     117.952    117.875      0.077      0.000      0.583
 C8   C7 #9      H6    22   22    5    0     117.775    117.875     -0.100      0.000      0.583
 H5   C7 #9      H6     5   22    5    0     113.453    114.938     -1.485      0.012      0.242
 C6   C8 #10     C7    22   22   22    3      60.645     60.000      0.645      0.002      0.171
 C6   C8 #10     H7    22   22    5    0     118.770    117.875      0.895      0.010      0.583
 C6   C8 #10     H8    22   22    5    0     118.632    117.875      0.757      0.007      0.583
 C7   C8 #10     H7    22   22    5    0     117.458    117.875     -0.417      0.002      0.583
 C7   C8 #10     H8    22   22    5    0     117.569    117.875     -0.306      0.001      0.583
 H7   C8 #10     H8     5   22    5    0     113.806    114.938     -1.132      0.007      0.242
 C6   C9 #11     O3    22    3    7    0     122.100    121.851      0.249      0.001      1.093
 C6   C9 #11     C10   22    3   22    0     115.916    115.334      0.582      0.007      0.932
 O3   C9 #11     C10    7    3   22    0     121.980    121.851      0.129      0.000      1.093
 C1   C10 #13    C9     3   22    3    0     115.685    122.977     -7.292      1.003      0.819
 C1   C10 #13    C11    3   22   22    0     118.413    119.252     -0.839      0.013      0.861
 C1   C10 #13    C12    3   22   22    0     116.823    119.252     -2.429      0.113      0.861
 C9   C10 #13    C11    3   22   22    0     118.413    119.252     -0.839      0.013      0.861
 C9   C10 #13    C12    3   22   22    0     116.825    119.252     -2.427      0.113      0.861
 C11  C10 #13    C12   22   22   22    3      58.645     60.000     -1.355      0.007      0.171
 C10  C11 #14    C12   22   22   22    3      60.687     60.000      0.687      0.002      0.171
 C10  C11 #14    H9    22   22    5    0     118.589    117.875      0.714      0.006      0.583
 C10  C11 #14    H10   22   22    5    0     118.588    117.875      0.713      0.006      0.583
 C12  C11 #14    H9    22   22    5    0     118.091    117.875      0.216      0.001      0.583
 C12  C11 #14    H10   22   22    5    0     118.087    117.875      0.212      0.001      0.583
 H9   C11 #14    H10    5   22    5    0     113.255    114.938     -1.683      0.015      0.242
 C10  C12 #15    C11   22   22   22    3      60.668     60.000      0.668      0.002      0.171
 C10  C12 #15    H11   22   22    5    0     118.746    117.875      0.871      0.010      0.583
 C10  C12 #15    H12   22   22    5    0     118.743    117.875      0.868      0.010      0.583
 C11  C12 #15    H11   22   22    5    0     117.425    117.875     -0.450      0.003      0.583
 C11  C12 #15    H12   22   22    5    0     117.422    117.875     -0.453      0.003      0.583
 H11  C12 #15    H12    5   22    5    0     113.845    114.938     -1.093      0.006      0.242

     TOTAL ANGLE STRAIN ENERGY =     3.7922


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      C2     7    3   22    0     122.097      0.246      0.003      0.001      0.300
 C2   C1 #1      O1    22    3    7    0     122.097      0.246      0.035      0.007      0.300
 O1   C1 #1      C10    7    3   22    0     121.982      0.131      0.003      0.000      0.300
 C10  C1 #1      O1    22    3    7    0     121.982      0.131      0.032      0.003      0.300
 C2   C1 #1      C10   22    3   22    0     115.916      0.582      0.035      0.015      0.300
 C10  C1 #1      C2    22    3   22    0     115.916      0.582      0.032      0.014      0.300
 C1   C2 #3      C3     3   22   22    0     117.407     -1.845      0.035     -0.049      0.300
 C3   C2 #3      C1    22   22    3    0     117.407     -1.845      0.029     -0.041      0.300
 C1   C2 #3      C4     3   22   22    0     117.677     -1.575      0.035     -0.042      0.300
 C4   C2 #3      C1    22   22    3    0     117.677     -1.575      0.029     -0.034      0.300
 C1   C2 #3      C5     3   22    3    0     116.206     -6.771      0.035     -0.179      0.300
 C5   C2 #3      C1     3   22    3    0     116.206     -6.771      0.033     -0.168      0.300
 C3   C2 #3      C5    22   22    3    0     118.196     -1.056      0.029     -0.023      0.300
 C5   C2 #3      C3     3   22   22    0     118.196     -1.056      0.033     -0.026      0.300
 C4   C2 #3      C5    22   22    3    0     116.375     -2.877      0.029     -0.063      0.300
 C5   C2 #3      C4     3   22   22    0     116.375     -2.877      0.033     -0.071      0.300
 C2   C3 #4      H1    22   22    5    0     118.580      0.705      0.029      0.006      0.108
 H1   C3 #4      C2     5   22   22    0     118.580      0.705      0.003      0.001      0.181
 C2   C3 #4      H2    22   22    5    0     118.754      0.879      0.029      0.007      0.108
 H2   C3 #4      C2     5   22   22    0     118.754      0.879      0.003      0.001      0.181
 C4   C3 #4      H1    22   22    5    0     117.780     -0.095      0.000      0.000      0.108
 H1   C3 #4      C4     5   22   22    0     117.780     -0.095      0.003      0.000      0.181
 C4   C3 #4      H2    22   22    5    0     117.950      0.075      0.000      0.000      0.108
 H2   C3 #4      C4     5   22   22    0     117.950      0.075      0.003      0.000      0.181
 H1   C3 #4      H2     5   22    5    0     113.446     -1.492      0.003     -0.003      0.254
 H2   C3 #4      H1     5   22    5    0     113.446     -1.492      0.003     -0.003      0.254
 C2   C4 #5      H3    22   22    5    0     118.777      0.902      0.029      0.007      0.108
 H3   C4 #5      C2     5   22   22    0     118.777      0.902      0.003      0.001      0.181
 C2   C4 #5      H4    22   22    5    0     118.631      0.756      0.029      0.006      0.108
 H4   C4 #5      C2     5   22   22    0     118.631      0.756      0.003      0.001      0.181
 C3   C4 #5      H3    22   22    5    0     117.460     -0.415      0.000      0.000      0.108
 H3   C4 #5      C3     5   22   22    0     117.460     -0.415      0.003     -0.001      0.181
 C3   C4 #5      H4    22   22    5    0     117.561     -0.314      0.000      0.000      0.108
 H4   C4 #5      C3     5   22   22    0     117.561     -0.314      0.003      0.000      0.181
 H3   C4 #5      H4     5   22    5    0     113.805     -1.133      0.003     -0.002      0.254
 H4   C4 #5      H3     5   22    5    0     113.805     -1.133      0.003     -0.002      0.254
 C2   C5 #6      O2    22    3    7    0     122.223      0.372      0.033      0.009      0.300
 O2   C5 #6      C2     7    3   22    0     122.223      0.372      0.002      0.001      0.300
 C2   C5 #6      C6    22    3   22    0     115.538      0.204      0.033      0.005      0.300
 C6   C5 #6      C2    22    3   22    0     115.538      0.204      0.033      0.005      0.300
 O2   C5 #6      C6     7    3   22    0     122.212      0.361      0.002      0.001      0.300
 C6   C5 #6      O2    22    3    7    0     122.212      0.361      0.033      0.009      0.300
 C5   C6 #8      C7     3   22   22    0     118.199     -1.053      0.033     -0.026      0.300
 C7   C6 #8      C5    22   22    3    0     118.199     -1.053      0.029     -0.023      0.300
 C5   C6 #8      C8     3   22   22    0     116.379     -2.873      0.033     -0.071      0.300
 C8   C6 #8      C5    22   22    3    0     116.379     -2.873      0.029     -0.063      0.300
 C5   C6 #8      C9     3   22    3    0     116.203     -6.774      0.033     -0.169      0.300
 C9   C6 #8      C5     3   22    3    0     116.203     -6.774      0.035     -0.180      0.300
 C7   C6 #8      C9    22   22    3    0     117.408     -1.844      0.029     -0.040      0.300
 C9   C6 #8      C7     3   22   22    0     117.408     -1.844      0.035     -0.049      0.300
 C8   C6 #8      C9    22   22    3    0     117.675     -1.577      0.029     -0.034      0.300
 C9   C6 #8      C8     3   22   22    0     117.675     -1.577      0.035     -0.042      0.300
 C6   C7 #9      H5    22   22    5    0     118.751      0.876      0.029      0.007      0.108
 H5   C7 #9      C6     5   22   22    0     118.751      0.876      0.003      0.001      0.181
 C6   C7 #9      H6    22   22    5    0     118.573      0.698      0.029      0.006      0.108
 H6   C7 #9      C6     5   22   22    0     118.573      0.698      0.003      0.001      0.181
 C8   C7 #9      H5    22   22    5    0     117.952      0.077      0.000      0.000      0.108
 H5   C7 #9      C8     5   22   22    0     117.952      0.077      0.003      0.000      0.181
 C8   C7 #9      H6    22   22    5    0     117.775     -0.100      0.000      0.000      0.108
 H6   C7 #9      C8     5   22   22    0     117.775     -0.100      0.003      0.000      0.181
 H5   C7 #9      H6     5   22    5    0     113.453     -1.485      0.003     -0.003      0.254
 H6   C7 #9      H5     5   22    5    0     113.453     -1.485      0.003     -0.003      0.254
 C6   C8 #10     H7    22   22    5    0     118.770      0.895      0.029      0.007      0.108
 H7   C8 #10     C6     5   22   22    0     118.770      0.895      0.003      0.001      0.181
 C6   C8 #10     H8    22   22    5    0     118.632      0.757      0.029      0.006      0.108
 H8   C8 #10     C6     5   22   22    0     118.632      0.757      0.003      0.001      0.181
 C7   C8 #10     H7    22   22    5    0     117.458     -0.417      0.000      0.000      0.108
 H7   C8 #10     C7     5   22   22    0     117.458     -0.417      0.003     -0.001      0.181
 C7   C8 #10     H8    22   22    5    0     117.569     -0.306      0.000      0.000      0.108
 H8   C8 #10     C7     5   22   22    0     117.569     -0.306      0.003      0.000      0.181
 H7   C8 #10     H8     5   22    5    0     113.806     -1.132      0.003     -0.002      0.254
 H8   C8 #10     H7     5   22    5    0     113.806     -1.132      0.003     -0.002      0.254
 C6   C9 #11     O3    22    3    7    0     122.100      0.249      0.035      0.007      0.300
 O3   C9 #11     C6     7    3   22    0     122.100      0.249      0.003      0.001      0.300
 C6   C9 #11     C10   22    3   22    0     115.916      0.582      0.035      0.015      0.300
 C10  C9 #11     C6    22    3   22    0     115.916      0.582      0.032      0.014      0.300
 O3   C9 #11     C10    7    3   22    0     121.980      0.129      0.003      0.000      0.300
 C10  C9 #11     O3    22    3    7    0     121.980      0.129      0.032      0.003      0.300
 C1   C10 #13    C9     3   22    3    0     115.685     -7.292      0.032     -0.175      0.300
 C9   C10 #13    C1     3   22    3    0     115.685     -7.292      0.032     -0.175      0.300
 C1   C10 #13    C11    3   22   22    0     118.413     -0.839      0.032     -0.020      0.300
 C11  C10 #13    C1    22   22    3    0     118.413     -0.839      0.029     -0.018      0.300
 C1   C10 #13    C12    3   22   22    0     116.823     -2.429      0.032     -0.058      0.300
 C12  C10 #13    C1    22   22    3    0     116.823     -2.429      0.029     -0.053      0.300
 C9   C10 #13    C11    3   22   22    0     118.413     -0.839      0.032     -0.020      0.300
 C11  C10 #13    C9    22   22    3    0     118.413     -0.839      0.029     -0.018      0.300
 C9   C10 #13    C12    3   22   22    0     116.825     -2.427      0.032     -0.058      0.300
 C12  C10 #13    C9    22   22    3    0     116.825     -2.427      0.029     -0.053      0.300
 C10  C11 #14    H9    22   22    5    0     118.589      0.714      0.029      0.006      0.108
 H9   C11 #14    C10    5   22   22    0     118.589      0.714      0.003      0.001      0.181
 C10  C11 #14    H10   22   22    5    0     118.588      0.713      0.029      0.006      0.108
 H10  C11 #14    C10    5   22   22    0     118.588      0.713      0.003      0.001      0.181
 C12  C11 #14    H9    22   22    5    0     118.091      0.216     -0.002      0.000      0.108
 H9   C11 #14    C12    5   22   22    0     118.091      0.216      0.003      0.000      0.181
 C12  C11 #14    H10   22   22    5    0     118.087      0.212     -0.002      0.000      0.108
 H10  C11 #14    C12    5   22   22    0     118.087      0.212      0.003      0.000      0.181
 H9   C11 #14    H10    5   22    5    0     113.255     -1.683      0.003     -0.004      0.254
 H10  C11 #14    H9     5   22    5    0     113.255     -1.683      0.003     -0.004      0.254
 C10  C12 #15    H11   22   22    5    0     118.746      0.871      0.029      0.007      0.108
 H11  C12 #15    C10    5   22   22    0     118.746      0.871      0.003      0.001      0.181
 C10  C12 #15    H12   22   22    5    0     118.743      0.868      0.029      0.007      0.108
 H12  C12 #15    C10    5   22   22    0     118.743      0.868      0.003      0.001      0.181
 C11  C12 #15    H11   22   22    5    0     117.425     -0.450     -0.002      0.000      0.108
 H11  C12 #15    C11    5   22   22    0     117.425     -0.450      0.003     -0.001      0.181
 C11  C12 #15    H12   22   22    5    0     117.422     -0.453     -0.002      0.000      0.108
 H12  C12 #15    C11    5   22   22    0     117.422     -0.453      0.003     -0.001      0.181
 H11  C12 #15    H12    5   22    5    0     113.845     -1.093      0.003     -0.002      0.254
 H12  C12 #15    H11    5   22    5    0     113.845     -1.093      0.003     -0.002      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.8807


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C10 #13        7  3 22 22         0.694       0.001      0.130
 O1   C1   C10  C2 #3          7  3 22 22        -0.693       0.001      0.130
 C2   C1   C10  O1 #2         22  3 22  7         0.653       0.001      0.130
 C2   C5   O2   C6 #8         22  3  7 22        -1.666       0.008      0.130
 C2   C5   C6   O2 #7         22  3 22  7         1.562       0.007      0.130
 O2   C5   C6   C2 #3          7  3 22 22        -1.666       0.008      0.130
 C6   C9   O3   C10 #13       22  3  7 22         0.692       0.001      0.130
 C6   C9   C10  O3 #12        22  3 22  7        -0.652       0.001      0.130
 O3   C9   C10  C6 #8          7  3 22 22         0.691       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0307


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #3      C3 #4      C4        3  22  22  22     0     107.292     0.211   0.000   0.000   0.236
 C1   C2 #3      C3 #4      H1        3  22  22   5     0      -0.312     0.236   0.000   0.000   0.236
 C1   C2 #3      C3 #4      H2        3  22  22   5     0    -144.971     0.149   0.000   0.000   0.236
 C1   C2 #3      C4 #5      C3        3  22  22  22     0    -106.833     0.209   0.000   0.000   0.236
 C1   C2 #3      C4 #5      H3        3  22  22   5     0     146.027     0.142   0.000   0.000   0.236
 C1   C2 #3      C4 #5      H4        3  22  22   5     0       0.490     0.236   0.000   0.000   0.236
 C1   C2 #3      C5 #6      O2        3  22   3   7     0     143.149     0.414   0.000   0.400   0.400
 C1   C2 #3      C5 #6      C6        3  22   3  22     0     -38.698     0.000   0.000   0.000   0.000
 C1   C10 #13    C9 #11     C6        3  22   3  22     0     -39.373     0.000   0.000   0.000   0.000
 C1   C10 #13    C9 #11     O3        3  22   3   7     0     141.396     0.443   0.000   0.400   0.400
 C1   C10 #13    C11 #14    C12       3  22  22  22     0     105.732     0.205   0.000   0.000   0.236
 C1   C10 #13    C11 #14    H9        3  22  22   5     0    -146.269     0.141   0.000   0.000   0.236
 C1   C10 #13    C11 #14    H10       3  22  22   5     0      -2.264     0.235   0.000   0.000   0.236
 C1   C10 #13    C12 #15    C11       3  22  22  22     0    -108.438     0.215   0.000   0.000   0.236
 C1   C10 #13    C12 #15    H11       3  22  22   5     0      -1.319     0.236   0.000   0.000   0.236
 C1   C10 #13    C12 #15    H12       3  22  22   5     0     144.446     0.152   0.000   0.000   0.236
 O1   C1 #1      C2 #3      C3        7   3  22  22     0     -31.445     0.294   0.000   0.400   0.400
 O1   C1 #1      C2 #3      C4        7   3  22  22     0      35.705     0.277   0.000   0.400   0.400
 O1   C1 #1      C2 #3      C5        7   3  22   3     0    -179.483     0.000   0.000   0.400   0.400
 O1   C1 #1      C10 #13    C9        7   3  22   3     0    -141.397     0.443   0.000   0.400   0.400
 O1   C1 #1      C10 #13    C11       7   3  22  22     0       7.975     0.391   0.000   0.400   0.400
 O1   C1 #1      C10 #13    C12       7   3  22  22     0      75.059     0.432   0.000   0.400   0.400
 C2   C1 #1      C10 #13    C9       22   3  22   3     0      39.373     0.000   0.000   0.000   0.000
 C2   C1 #1      C10 #13    C11      22   3  22  22     0    -171.254     0.000   0.000   0.000   0.000
 C2   C1 #1      C10 #13    C12      22   3  22  22     0    -104.170     0.000   0.000   0.000   0.000
 C2   C3 #4      C4 #5      H3       22  22  22   5     0     109.279     0.218   0.000   0.000   0.236
 C2   C3 #4      C4 #5      H4       22  22  22   5     0    -109.062     0.217   0.000   0.000   0.236
 C2   C4 #5      C3 #4      H1       22  22  22   5     0     108.902     0.217   0.000   0.000   0.236
 C2   C4 #5      C3 #4      H2       22  22  22   5     0    -109.042     0.217   0.000   0.000   0.236
 C2   C5 #6      C6 #8      C7       22   3  22  22     0    -173.524     0.000   0.000   0.000   0.000
 C2   C5 #6      C6 #8      C8       22   3  22  22     0    -106.576     0.000   0.000   0.000   0.000
 C2   C5 #6      C6 #8      C9       22   3  22   3     0      38.697     0.000   0.000   0.000   0.000
 C3   C2 #3      C1 #1      C10      22  22   3  22     0     147.784     0.000   0.000   0.000   0.000
 C3   C2 #3      C4 #5      H3       22  22  22   5     0    -107.140     0.210   0.000   0.000   0.236
 C3   C2 #3      C4 #5      H4       22  22  22   5     0     107.323     0.211   0.000   0.000   0.236
 C3   C2 #3      C5 #6      O2       22  22   3   7     0      -4.629     0.397   0.000   0.400   0.400
 C3   C2 #3      C5 #6      C6       22  22   3  22     0     173.525     0.000   0.000   0.000   0.000
 C3   C4 #5      C2 #3      C5       22  22  22   3     0     108.414     0.215   0.000   0.000   0.236
 C4   C2 #3      C1 #1      C10      22  22   3  22     0    -145.066     0.000   0.000   0.000   0.000
 C4   C2 #3      C3 #4      H1       22  22  22   5     0    -107.604     0.212   0.000   0.000   0.236
 C4   C2 #3      C3 #4      H2       22  22  22   5     0     107.737     0.212   0.000   0.000   0.236
 C4   C2 #3      C5 #6      O2       22  22   3   7     0     -71.575     0.396   0.000   0.400   0.400
 C4   C2 #3      C5 #6      C6       22  22   3  22     0     106.578     0.000   0.000   0.000   0.000
 C4   C3 #4      C2 #3      C5       22  22  22   3     0    -105.316     0.203   0.000   0.000   0.236
 C5   C2 #3      C1 #1      C10       3  22   3  22     0      -0.255     0.000   0.000   0.000   0.000
 C5   C2 #3      C3 #4      H1        3  22  22   5     0     147.081     0.136   0.000   0.000   0.236
 C5   C2 #3      C3 #4      H2        3  22  22   5     0       2.421     0.235   0.000   0.000   0.236
 C5   C2 #3      C4 #5      H3        3  22  22   5     0       1.274     0.236   0.000   0.000   0.236
 C5   C2 #3      C4 #5      H4        3  22  22   5     0    -144.263     0.153   0.000   0.000   0.236
 C5   C6 #8      C7 #9      C8        3  22  22  22     0     105.319     0.203   0.000   0.000   0.236
 C5   C6 #8      C7 #9      H5        3  22  22   5     0      -2.422     0.235   0.000   0.000   0.236
 C5   C6 #8      C7 #9      H6        3  22  22   5     0    -147.081     0.136   0.000   0.000   0.236
 C5   C6 #8      C8 #10     C7        3  22  22  22     0    -108.416     0.215   0.000   0.000   0.236
 C5   C6 #8      C8 #10     H7        3  22  22   5     0      -1.276     0.236   0.000   0.000   0.236
 C5   C6 #8      C8 #10     H8        3  22  22   5     0     144.252     0.153   0.000   0.000   0.236
 C5   C6 #8      C9 #11     O3        3  22   3   7     0     179.486     0.000   0.000   0.400   0.400
 C5   C6 #8      C9 #11     C10       3  22   3  22     0       0.256     0.000   0.000   0.000   0.000
 O2   C5 #6      C6 #8      C7        7   3  22  22     0       4.629     0.397   0.000   0.400   0.400
 O2   C5 #6      C6 #8      C8        7   3  22  22     0      71.578     0.396   0.000   0.400   0.400
 O2   C5 #6      C6 #8      C9        7   3  22   3     0    -143.150     0.414   0.000   0.400   0.400
 C6   C7 #9      C8 #10     H7       22  22  22   5     0    -109.271     0.218   0.000   0.000   0.236
 C6   C7 #9      C8 #10     H8       22  22  22   5     0     109.059     0.217   0.000   0.000   0.236
 C6   C8 #10     C7 #9      H5       22  22  22   5     0     109.038     0.217   0.000   0.000   0.236
 C6   C8 #10     C7 #9      H6       22  22  22   5     0    -108.897     0.217   0.000   0.000   0.236
 C6   C9 #11     C10 #13    C11      22   3  22  22     0     171.255     0.000   0.000   0.000   0.000
 C6   C9 #11     C10 #13    C12      22   3  22  22     0     104.170     0.000   0.000   0.000   0.000
 C7   C6 #8      C8 #10     H7       22  22  22   5     0     107.140     0.210   0.000   0.000   0.236
 C7   C6 #8      C8 #10     H8       22  22  22   5     0    -107.332     0.211   0.000   0.000   0.236
 C7   C6 #8      C9 #11     O3       22  22   3   7     0      31.446     0.294   0.000   0.400   0.400
 C7   C6 #8      C9 #11     C10      22  22   3  22     0    -147.785     0.000   0.000   0.000   0.000
 C7   C8 #10     C6 #8      C9       22  22  22   3     0     106.835     0.209   0.000   0.000   0.236
 C8   C6 #8      C7 #9      H5       22  22  22   5     0    -107.741     0.213   0.000   0.000   0.236
 C8   C6 #8      C7 #9      H6       22  22  22   5     0     107.600     0.212   0.000   0.000   0.236
 C8   C6 #8      C9 #11     O3       22  22   3   7     0     -35.703     0.277   0.000   0.400   0.400
 C8   C6 #8      C9 #11     C10      22  22   3  22     0     145.066     0.000   0.000   0.000   0.000
 C8   C7 #9      C6 #8      C9       22  22  22   3     0    -107.289     0.211   0.000   0.000   0.236
 C9   C6 #8      C7 #9      H5        3  22  22   5     0     144.970     0.149   0.000   0.000   0.236
 C9   C6 #8      C7 #9      H6        3  22  22   5     0       0.311     0.236   0.000   0.000   0.236
 C9   C6 #8      C8 #10     H7        3  22  22   5     0    -146.025     0.142   0.000   0.000   0.236
 C9   C6 #8      C8 #10     H8        3  22  22   5     0      -0.496     0.236   0.000   0.000   0.236
 C9   C10 #13    C11 #14    C12       3  22  22  22     0    -105.734     0.205   0.000   0.000   0.236
 C9   C10 #13    C11 #14    H9        3  22  22   5     0       2.265     0.235   0.000   0.000   0.236
 C9   C10 #13    C11 #14    H10       3  22  22   5     0     146.270     0.141   0.000   0.000   0.236
 C9   C10 #13    C12 #15    C11       3  22  22  22     0     108.437     0.215   0.000   0.000   0.236
 C9   C10 #13    C12 #15    H11       3  22  22   5     0    -144.444     0.152   0.000   0.000   0.236
 C9   C10 #13    C12 #15    H12       3  22  22   5     0       1.321     0.236   0.000   0.000   0.236
 O3   C9 #11     C10 #13    C11       7   3  22  22     0      -7.977     0.391   0.000   0.400   0.400
 O3   C9 #11     C10 #13    C12       7   3  22  22     0     -75.062     0.432   0.000   0.400   0.400
 C10  C11 #14    C12 #15    H11      22  22  22   5     0    -109.264     0.218   0.000   0.000   0.236
 C10  C11 #14    C12 #15    H12      22  22  22   5     0     109.262     0.218   0.000   0.000   0.236
 C10  C12 #15    C11 #14    H9       22  22  22   5     0    -108.808     0.216   0.000   0.000   0.236
 C10  C12 #15    C11 #14    H10      22  22  22   5     0     108.808     0.216   0.000   0.000   0.236
 C11  C10 #13    C12 #15    H11      22  22  22   5     0     107.119     0.210   0.000   0.000   0.236
 C11  C10 #13    C12 #15    H12      22  22  22   5     0    -107.117     0.210   0.000   0.000   0.236
 C12  C10 #13    C11 #14    H9       22  22  22   5     0     107.999     0.213   0.000   0.000   0.236
 C12  C10 #13    C11 #14    H10      22  22  22   5     0    -107.996     0.213   0.000   0.000   0.236
 H1   C3 #4      C4 #5      H3        5  22  22   5     0    -141.819     0.167   0.000   0.000   0.236
 H1   C3 #4      C4 #5      H4        5  22  22   5     0      -0.159     0.236   0.000   0.000   0.236
 H2   C3 #4      C4 #5      H3        5  22  22   5     0       0.237     0.236   0.000   0.000   0.236
 H2   C3 #4      C4 #5      H4        5  22  22   5     0     141.896     0.167   0.000   0.000   0.236
 H5   C7 #9      C8 #10     H7        5  22  22   5     0      -0.233     0.236   0.000   0.000   0.236
 H5   C7 #9      C8 #10     H8        5  22  22   5     0    -141.903     0.167   0.000   0.000   0.236
 H6   C7 #9      C8 #10     H7        5  22  22   5     0     141.832     0.167   0.000   0.000   0.236
 H6   C7 #9      C8 #10     H8        5  22  22   5     0       0.162     0.236   0.000   0.000   0.236
 H9   C11 #14    C12 #15    H11       5  22  22   5     0     141.928     0.166   0.000   0.000   0.236
 H9   C11 #14    C12 #15    H12       5  22  22   5     0       0.454     0.236   0.000   0.000   0.236
 H10  C11 #14    C12 #15    H11       5  22  22   5     0      -0.456     0.236   0.000   0.000   0.236
 H10  C11 #14    C12 #15    H12       5  22  22   5     0    -141.930     0.166   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    20.7345


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.203    12.890    37.869   -24.980    30.313     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      O1 #2       2.943    0.594    1.255   -0.661    9.485  3.776  0.066 
 C4 #5      O1 #2       2.968    0.521    1.147   -0.626    9.407  3.776  0.066 
 C5 #6      O1 #2       3.685   -0.064    0.089   -0.154  -21.663  3.776  0.066 
 O2 #7      C1 #1       3.609   -0.060    0.116   -0.176  -22.112  3.776  0.066 
 O2 #7      C3 #4       2.891    0.772    1.513   -0.741    9.654  3.776  0.066 
 O2 #7      C4 #5       3.171    0.143    0.552   -0.409    8.815  3.776  0.066 
 C6 #8      C1 #1       2.945    1.271    2.228   -0.958    0.000  3.984  0.068 
 C6 #8      O1 #2       4.135   -0.052    0.020   -0.072    0.000  3.776  0.066 
 C6 #8      C3 #4       3.933   -0.068    0.080   -0.147    0.000  3.984  0.068 
 C6 #8      C4 #5       3.567   -0.010    0.268   -0.279    0.000  3.984  0.068 
 C7 #9      C1 #1       4.453   -0.049    0.016   -0.065   -8.406  3.984  0.068 
 C7 #9      C2 #3       3.933   -0.068    0.080   -0.147    0.000  3.984  0.068 
 C7 #9      O2 #7       2.891    0.772    1.513   -0.741    9.654  3.776  0.066 
 C8 #10     C1 #1       4.136   -0.064    0.042   -0.106   -9.044  3.984  0.068 
 C8 #10     C2 #3       3.567   -0.010    0.268   -0.279    0.000  3.984  0.068 
 C8 #10     C4 #5       4.099   -0.066    0.047   -0.112    3.201  3.984  0.068 
 C8 #10     O2 #7       3.171    0.143    0.552   -0.409    8.815  3.776  0.066 
 C9 #11     O1 #2       3.591   -0.058    0.124   -0.182  -22.222  3.776  0.066 
 C9 #11     C2 #3       2.945    1.271    2.229   -0.958    0.000  3.984  0.068 
 C9 #11     C3 #4       4.453   -0.049    0.016   -0.065   -8.406  3.984  0.068 
 C9 #11     C4 #5       4.136   -0.064    0.042   -0.106   -9.044  3.984  0.068 
 C9 #11     O2 #7       3.609   -0.060    0.116   -0.176  -22.112  3.776  0.066 
 O3 #12     C1 #1       3.591   -0.058    0.124   -0.182  -22.222  3.776  0.066 
 O3 #12     C2 #3       4.135   -0.052    0.020   -0.072    0.000  3.776  0.066 
 O3 #12     C5 #6       3.685   -0.064    0.089   -0.154  -21.663  3.776  0.066 
 O3 #12     C7 #9       2.943    0.594    1.254   -0.660    9.485  3.776  0.066 
 O3 #12     C8 #10      2.968    0.521    1.147   -0.626    9.407  3.776  0.066 
 C10 #13    C3 #4       3.861   -0.065    0.101   -0.166    0.000  3.984  0.068 
 C10 #13    C4 #5       3.851   -0.065    0.104   -0.169    0.000  3.984  0.068 
 C10 #13    C5 #6       2.816    2.156    3.431   -1.275    0.000  3.984  0.068 
 C10 #13    O2 #7       3.903   -0.063    0.043   -0.106    0.000  3.776  0.066 
 C10 #13    C7 #9       3.861   -0.065    0.101   -0.166    0.000  3.984  0.068 
 C10 #13    C8 #10      3.851   -0.065    0.104   -0.169    0.000  3.984  0.068 
 C11 #14    O1 #2       2.893    0.763    1.500   -0.737    9.646  3.776  0.066 
 C11 #14    C2 #3       3.937   -0.068    0.079   -0.146    0.000  3.984  0.068 
 C11 #14    C5 #6       4.334   -0.055    0.023   -0.078   -8.635  3.984  0.068 
 C11 #14    C6 #8       3.937   -0.068    0.079   -0.146    0.000  3.984  0.068 
 C11 #14    O3 #12      2.893    0.763    1.501   -0.737    9.646  3.776  0.066 
 C12 #15    O1 #2       3.201    0.111    0.495   -0.384    8.733  3.776  0.066 
 C12 #15    C2 #3       3.558   -0.007    0.277   -0.283    0.000  3.984  0.068 
 C12 #15    C3 #4       4.598   -0.042    0.010   -0.053    2.858  3.984  0.068 
 C12 #15    C5 #6       3.697   -0.047    0.173   -0.221  -10.102  3.984  0.068 
 C12 #15    C6 #8       3.558   -0.007    0.277   -0.283    0.000  3.984  0.068 
 C12 #15    C7 #9       4.598   -0.042    0.010   -0.053    2.858  3.984  0.068 
 C12 #15    O3 #12      3.201    0.111    0.495   -0.384    8.733  3.776  0.066 
 H1 #16     C1 #1       2.764    0.353    0.676   -0.323    5.045  3.633  0.027 
 H1 #16     O1 #2       2.689    0.137    0.400   -0.263   -6.912  3.280  0.036 
 H1 #16     C5 #6       3.515   -0.026    0.042   -0.068    3.982  3.633  0.027 
 H2 #17     C1 #1       3.502   -0.026    0.044   -0.070    3.996  3.633  0.027 
 H2 #17     C5 #6       2.783    0.321    0.630   -0.309    5.011  3.633  0.027 
 H2 #17     O2 #7       2.589    0.268    0.604   -0.335   -7.171  3.280  0.036 
 H3 #18     C1 #1       3.509   -0.026    0.043   -0.069    3.989  3.633  0.027 
 H3 #18     C5 #6       2.744    0.390    0.728   -0.338    5.081  3.633  0.027 
 H3 #18     O2 #7       3.088   -0.030    0.077   -0.107   -6.031  3.280  0.036 
 H3 #18     C6 #8       3.685   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H3 #18     C8 #10      3.858   -0.024    0.013   -0.037   -1.700  3.633  0.027 
 H3 #18     H1 #16      3.095   -0.020    0.013   -0.033    0.792  2.970  0.022 
 H3 #18     H2 #17      2.507    0.041    0.171   -0.130    0.974  2.970  0.022 
 H4 #19     C1 #1       2.770    0.342    0.660   -0.318    5.033  3.633  0.027 
 H4 #19     O1 #2       2.734    0.095    0.331   -0.236   -6.798  3.280  0.036 
 H4 #19     C5 #6       3.485   -0.026    0.047   -0.072    4.016  3.633  0.027 
 H4 #19     H1 #16      2.507    0.041    0.171   -0.130    0.974  2.970  0.022 
 H4 #19     H2 #17      3.097   -0.020    0.013   -0.033    0.791  2.970  0.022 
 H5 #20     C5 #6       2.783    0.321    0.630   -0.309    5.011  3.633  0.027 
 H5 #20     O2 #7       2.589    0.269    0.604   -0.335   -7.172  3.280  0.036 
 H5 #20     C9 #11      3.502   -0.026    0.044   -0.070    3.996  3.633  0.027 
 H6 #21     C5 #6       3.515   -0.026    0.042   -0.068    3.982  3.633  0.027 
 H6 #21     C9 #11      2.764    0.353    0.676   -0.323    5.045  3.633  0.027 
 H6 #21     O3 #12      2.689    0.137    0.400   -0.263   -6.912  3.280  0.036 
 H7 #22     C2 #3       3.685   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H7 #22     C4 #5       3.858   -0.024    0.013   -0.037   -1.700  3.633  0.027 
 H7 #22     C5 #6       2.744    0.390    0.728   -0.338    5.081  3.633  0.027 
 H7 #22     O2 #7       3.088   -0.030    0.077   -0.107   -6.031  3.280  0.036 
 H7 #22     C9 #11      3.509   -0.026    0.043   -0.069    3.989  3.633  0.027 
 H7 #22     H5 #20      2.507    0.041    0.171   -0.130    0.974  2.970  0.022 
 H7 #22     H6 #21      3.094   -0.020    0.013   -0.033    0.792  2.970  0.022 
 H8 #23     C5 #6       3.485   -0.026    0.046   -0.072    4.016  3.633  0.027 
 H8 #23     C9 #11      2.770    0.342    0.660   -0.318    5.033  3.633  0.027 
 H8 #23     O3 #12      2.734    0.095    0.331   -0.236   -6.798  3.280  0.036 
 H8 #23     H5 #20      3.097   -0.020    0.013   -0.033    0.791  2.970  0.022 
 H8 #23     H6 #21      2.507    0.041    0.171   -0.130    0.974  2.970  0.022 
 H9 #24     C1 #1       3.513   -0.026    0.042   -0.068    3.984  3.633  0.027 
 H9 #24     C9 #11      2.784    0.320    0.628   -0.308    5.010  3.633  0.027 
 H9 #24     O3 #12      2.592    0.264    0.597   -0.333   -7.164  3.280  0.036 
 H10 #25    C1 #1       2.784    0.320    0.628   -0.308    5.010  3.633  0.027 
 H10 #25    O1 #2       2.592    0.264    0.596   -0.333   -7.163  3.280  0.036 
 H10 #25    C9 #11      3.513   -0.026    0.042   -0.068    3.984  3.633  0.027 
 H11 #26    C1 #1       2.753    0.374    0.705   -0.331    5.065  3.633  0.027 
 H11 #26    O1 #2       3.141   -0.033    0.063   -0.096   -5.932  3.280  0.036 
 H11 #26    C2 #3       3.666   -0.027    0.024   -0.052    0.000  3.633  0.027 
 H11 #26    C9 #11      3.491   -0.026    0.046   -0.071    4.009  3.633  0.027 
 H11 #26    H9 #24      3.096   -0.020    0.013   -0.033    0.792  2.970  0.022 
 H11 #26    H10 #25     2.507    0.041    0.171   -0.130    0.974  2.970  0.022 
 H12 #27    C1 #1       3.491   -0.026    0.046   -0.071    4.009  3.633  0.027 
 H12 #27    C6 #8       3.666   -0.027    0.024   -0.052    0.000  3.633  0.027 
 H12 #27    C9 #11      2.753    0.374    0.705   -0.331    5.065  3.633  0.027 
 H12 #27    O3 #12      3.141   -0.033    0.063   -0.096   -5.932  3.280  0.036 
 H12 #27    H9 #24      2.507    0.041    0.171   -0.130    0.974  2.970  0.022 
 H12 #27    H10 #25     3.096   -0.020    0.013   -0.033    0.792  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEBMOM01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3        32    O4 #4        32
 C1 #5         3    C2 #6         2    C3 #7         2    C4 #8        41
 H1 #9        24    H2 #10        5    H3 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CO   O2 #2       OC=O   O3 #3       O2CM   O4 #4       O2CM
 C1 #5       COO    C2 #6       C=C    C3 #7       C=C    C4 #8       CO2M
 H1 #9       HOCO   H2 #10      HC     H3 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.650    O3 #3     -0.900    O4 #4     -0.900
 C1 #5      0.706    C2 #6     -0.136    C3 #7     -0.400    C4 #8      1.050
 H1 #9      0.500    H2 #10     0.150    H3 #11     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3     -0.500    O4 #4     -0.500
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -62.78120
 
 Bond Stretching          0.59475
 Angle Bending           13.17204
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.11327
 Bond Torsion
     Rotatable Bonds      0.37100
     Ring Bonds           0.00000
     Total Torsion        0.37100
 Nonbonded
     vdW Repulsion       25.54372
     vdW Attraction     -10.35185
     Net vdW             15.19187
 Electrostatic          -91.99760
 
     RMS gradient =  9.80E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #5          7    3     0      1.228    1.222    0.006     0.029    12.950
 O2 #2      C1 #5          6    3     0      1.338    1.355   -0.017     0.128     5.801
 O2 #2      H1 #9          6   24     0      1.004    0.981    0.023     0.269     7.403
 O3 #3      C4 #8         32   41     0      1.263    1.261    0.002     0.003     9.756
 O4 #4      C4 #8         32   41     0      1.257    1.261   -0.004     0.009     9.756
 C1 #5      C2 #6          3    2     1      1.480    1.468    0.012     0.043     4.565
 C2 #6      C3 #7          2    2     0      1.341    1.333    0.008     0.046     9.505
 C2 #6      H2 #10         2    5     0      1.088    1.083    0.005     0.010     5.170
 C3 #7      C4 #8          2   41     0      1.517    1.505    0.012     0.040     3.746
 C3 #7      H3 #11         2    5     0      1.090    1.083    0.007     0.017     5.170

      TOTAL BOND STRAIN ENERGY =     0.5948


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O2 #2      H1     3    6   24    0     113.249    111.948      1.301      0.021      0.583
 O1   C1 #5      O2     7    3    6    0     121.832    124.425     -2.593      0.173      1.155
 O1   C1 #5      C2     7    3    2    1     119.552    122.623     -3.071      0.198      0.936
 O2   C1 #5      C2     6    3    2    1     118.616    106.510     12.106      2.741      0.932
 C1   C2 #6      C3     3    2    2    1     133.768    111.297     22.471      5.086      0.545
 C1   C2 #6      H2     3    2    5    1     110.011    117.291     -7.280      0.595      0.487
 C3   C2 #6      H2     2    2    5    0     116.221    121.004     -4.783      0.277      0.535
 C2   C3 #7      C4     2    2   41    0     129.749    110.442     19.307      3.054      0.432
 C2   C3 #7      H3     2    2    5    0     117.738    121.004     -3.266      0.128      0.535
 C4   C3 #7      H3    41    2    5    0     112.514    123.706    -11.192      0.870      0.294
 O3   C4 #8      O4    32   41   32    0     130.445    130.600     -0.155      0.001      1.181
 O3   C4 #8      C3    32   41    2    0     114.787    115.461     -0.674      0.013      1.309
 O4   C4 #8      C3    32   41    2    0     114.769    115.461     -0.692      0.014      1.309

     TOTAL ANGLE STRAIN ENERGY =    13.1720


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O2 #2      H1     3    6   24    0     113.249      1.301     -0.017     -0.012      0.215
 H1   O2 #2      C1    24    6    3    0     113.249      1.301      0.023      0.005      0.064
 O1   C1 #5      O2     7    3    6    0     121.832     -2.593      0.006     -0.021      0.578
 O2   C1 #5      O1     6    3    7    0     121.832     -2.593     -0.017      0.055      0.494
 O1   C1 #5      C2     7    3    2    1     119.552     -3.071      0.006     -0.034      0.794
 C2   C1 #5      O1     2    3    7    1     119.552     -3.071      0.012     -0.019      0.214
 O2   C1 #5      C2     6    3    2    1     118.616     12.106     -0.017     -0.247      0.473
 C2   C1 #5      O2     2    3    6    1     118.616     12.106      0.012      0.152      0.429
 C1   C2 #6      C3     3    2    2    2     133.768     22.471      0.012      0.073      0.112
 C3   C2 #6      C1     2    2    3    2     133.768     22.471      0.008      0.073      0.155
 C1   C2 #6      H2     3    2    5    1     110.011     -7.280      0.012     -0.056      0.264
 H2   C2 #6      C1     5    2    3    1     110.011     -7.280      0.005     -0.015      0.156
 C3   C2 #6      H2     2    2    5    0     116.221     -4.783      0.008     -0.021      0.207
 H2   C2 #6      C3     5    2    2    0     116.221     -4.783      0.005     -0.010      0.157
 C2   C3 #7      C4     2    2   41    0     129.749     19.307      0.008      0.077      0.191
 C4   C3 #7      C2    41    2    2    0     129.749     19.307      0.012     -0.028     -0.047
 C2   C3 #7      H3     2    2    5    0     117.738     -3.266      0.008     -0.014      0.207
 H3   C3 #7      C2     5    2    2    0     117.738     -3.266      0.007     -0.009      0.157
 C4   C3 #7      H3    41    2    5    0     112.514    -11.192      0.012     -0.002      0.005
 H3   C3 #7      C4     5    2   41    0     112.514    -11.192      0.007     -0.037      0.191
 O3   C4 #8      O4    32   41   32    0     130.445     -0.155      0.002     -0.001      0.652
 O4   C4 #8      O3    32   41   32    0     130.445     -0.155     -0.004      0.001      0.652
 O3   C4 #8      C3    32   41    2    0     114.787     -0.674      0.002     -0.003      0.969
 C3   C4 #8      O3     2   41   32    0     114.787     -0.674      0.012     -0.012      0.594
 O4   C4 #8      C3    32   41    2    0     114.769     -0.692     -0.004      0.006      0.969
 C3   C4 #8      O4     2   41   32    0     114.769     -0.692      0.012     -0.013      0.594

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1133


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #6          7  3  6  2         0.000       0.000      0.127
 O1   C1   C2   O2 #2          7  3  2  6         0.000       0.000      0.127
 O2   C1   C2   O1 #1          6  3  2  7         0.000       0.000      0.127
 C1   C2   C3   H2 #10         3  2  2  5         0.000       0.000      0.012
 C1   C2   H2   C3 #7          3  2  5  2         0.000       0.000      0.012
 C3   C2   H2   C1 #5          2  2  5  3         0.000       0.000      0.012
 C2   C3   C4   H3 #11         2  2 41  5         0.000       0.000      0.008
 C2   C3   H3   C4 #8          2  2  5 41         0.000       0.000      0.008
 C4   C3   H3   C2 #6         41  2  5  2         0.000       0.000      0.008
 O3   C4   O4   C3 #7         32 41 32  2         0.000       0.000      0.161
 O3   C4   C3   O4 #4         32 41  2 32         0.000       0.000      0.161
 O4   C4   C3   O3 #3         32 41  2 32         0.000       0.000      0.161

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #5      O2 #2      H1        7   3   6  24     0     179.996     0.000   1.662   6.152  -0.058
 O1   C1 #5      C2 #6      C3        7   3   2   2     1    -179.997     0.000   0.362   1.978   0.000
 O1   C1 #5      C2 #6      H2        7   3   2   5     1       0.004     0.000   0.000   2.046   0.000
 O2   C1 #5      C2 #6      C3        6   3   2   2     1      -0.001    -0.143  -0.143   1.466   0.000
 O2   C1 #5      C2 #6      H2        6   3   2   5     1    -180.000     0.000   0.359   1.539   0.194
 O3   C4 #8      C3 #7      C2       32  41   2   2     0      -0.002     0.000   0.000   1.235   0.000
 O3   C4 #8      C3 #7      H3       32  41   2   5     0     180.000     0.000   0.000   1.231   0.000
 O4   C4 #8      C3 #7      C2       32  41   2   2     0    -180.000     0.000   0.000   1.235   0.000
 O4   C4 #8      C3 #7      H3       32  41   2   5     0       0.002     0.000   0.000   1.231   0.000
 C1   C2 #6      C3 #7      C4        3   2   2  41     0       0.001     0.000   0.000  12.000   0.000
 C1   C2 #6      C3 #7      H3        3   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C2   C1 #5      O2 #2      H1        2   3   6  24     2       0.000     0.514   0.256   4.519   0.258
 C4   C3 #7      C2 #6      H2       41   2   2   5     0     179.999     0.000   0.000  12.000   0.000
 H2   C2 #6      C3 #7      H3        5   2   2   5     0      -0.002     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.3710


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -76.435    15.192    25.544   -10.352   -91.998     0.371

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O2 #2       2.387    4.544    6.654   -2.109   79.702  3.590  0.076 
 C1 #5      O3 #3       3.054    0.415    1.001   -0.586  -67.931  3.823  0.068 
 C2 #6      O3 #3       2.907    1.297    2.241   -0.943   10.279  3.955  0.064 
 C2 #6      O4 #4       3.625   -0.035    0.192   -0.227    8.270  3.955  0.064 
 C3 #7      O1 #1       3.637   -0.043    0.154   -0.197   15.403  3.916  0.061 
 C3 #7      O2 #2       3.055    0.604    1.251   -0.648   20.854  3.936  0.063 
 C4 #8      O2 #2       3.158    0.188    0.635   -0.447  -70.655  3.799  0.067 
 C4 #8      C1 #5       3.336    0.159    0.588   -0.430   54.487  3.984  0.068 
 H1 #9      O3 #3       1.394    4.743    6.281   -1.538 -103.450  2.494  0.019 
 H1 #9      C2 #6       2.472    0.729    1.225   -0.495   -6.696  3.403  0.031 
 H1 #9      C3 #7       2.624    0.332    0.670   -0.337  -24.834  3.403  0.031 
 H1 #9      C4 #8       2.314    1.131    1.777   -0.646   73.739  3.299  0.033 
 H2 #10     O1 #1       2.458    0.570    1.038   -0.468   -8.491  3.280  0.036 
 H2 #10     O2 #2       3.323   -0.035    0.036   -0.071   -7.200  3.325  0.035 
 H2 #10     C4 #8       3.520   -0.026    0.041   -0.067   10.988  3.633  0.027 
 H3 #11     O3 #3       3.273   -0.034    0.050   -0.083  -10.119  3.368  0.034 
 H3 #11     O4 #4       2.465    0.730    1.249   -0.519  -13.368  3.368  0.034 
 H3 #11     C1 #5       3.519   -0.026    0.041   -0.068    7.386  3.633  0.027 
 H3 #11     H2 #10      2.329    0.177    0.386   -0.209    2.355  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DECJAW

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    N2 #2        65    C3 #3        64    C31 #4       64
 C4 #5         1    C5 #6         1    N6 #7        34    C7 #8         1
 C71 #9       63    C8 #10       41    O81 #11      32    O82 #12      32
 O3 #13        6    H41 #14       5    H45 #15       5    H51 #16       5
 H55 #17       5    H61 #18      36    H65 #19      36    H71 #20       5
 H3 #21       29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   N2 #2       N5A    C3 #3       C5B    C31 #4      C5B 
 C4 #5       CR     C5 #6       CR     N6 #7       NR+    C7 #8       CR  
 C71 #9      C5A    C8 #10      CO2M   O81 #11     O2CM   O82 #12     O2CM
 O3 #13      OC=N   H41 #14     HC     H45 #15     HC     H51 #16     HC  
 H55 #17     HC     H61 #18     HNR+   H65 #19     HNR+   H71 #20     HC  
 H3 #21      HOCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.019    N2 #2     -0.410    C3 #3      0.351    C31 #4    -0.181
 C4 #5      0.181    C5 #6      0.503    N6 #7     -0.906    C7 #8      0.577
 C71 #9    -0.040    C8 #10     0.906    O81 #11   -0.900    O82 #12   -0.900
 O3 #13    -0.512    H41 #14    0.000    H45 #15    0.000    H51 #16    0.000
 H55 #17    0.000    H61 #18    0.450    H65 #19    0.450    H71 #20    0.000
 H3 #21     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N2 #2      0.000    C3 #3      0.000    C31 #4     0.000
 C4 #5      0.000    C5 #6      0.000    N6 #7      1.000    C7 #8      0.000
 C71 #9     0.000    C8 #10     0.000    O81 #11   -0.500    O82 #12   -0.500
 O3 #13     0.000    H41 #14    0.000    H45 #15    0.000    H51 #16    0.000
 H55 #17    0.000    H61 #18    0.000    H65 #19    0.000    H71 #20    0.000
 H3 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      5.45573
 
 Bond Stretching          4.13001
 Angle Bending           11.63543
 Out-of-Plane Bending     0.42185
 Stretch-Bend            -1.59366
 Bond Torsion
     Rotatable Bonds      1.36312
     Ring Bonds          -0.62555
     Total Torsion        0.73757
 Nonbonded
     vdW Repulsion       32.35813
     vdW Attraction     -18.55850
     Net vdW             13.79963
 Electrostatic          -23.67510
 
     RMS gradient =  3.58E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N2 #2         59   65     0      1.397    1.388    0.009     0.024     4.756
 O1 #1      C71 #9        59   63     0      1.353    1.360   -0.007     0.018     5.787
 N2 #2      C3 #3         65   64     0      1.331    1.335   -0.004     0.009     8.258
 C3 #3      C31 #4        64   64     0      1.396    1.418   -0.022     0.160     4.313
 C3 #3      O3 #13        64    6     0      1.336    1.345   -0.009     0.037     6.664
 C31 #4     C4 #5         64    1     0      1.478    1.469    0.009     0.023     4.518
 C31 #4     C71 #9        64   63     0      1.375    1.377   -0.002     0.002     7.118
 C4 #5      C5 #6          1    1     0      1.545    1.508    0.037     0.393     4.258
 C4 #5      H41 #14        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #5      H45 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #6      N6 #7          1   34     0      1.486    1.480    0.006     0.009     3.844
 C5 #6      H51 #16        1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #6      H55 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 N6 #7      C7 #8         34    1     0      1.572    1.480    0.092     1.976     3.844
 N6 #7      H61 #18       34   36     0      1.055    1.028    0.027     0.313     6.163
 N6 #7      H65 #19       34   36     0      1.023    1.028   -0.005     0.010     6.163
 C7 #8      C71 #9         1   63     0      1.479    1.471    0.008     0.021     4.481
 C7 #8      C8 #10         1   41     0      1.564    1.510    0.054     0.711     3.830
 C7 #8      H71 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #10     O81 #11       41   32     0      1.282    1.261    0.021     0.287     9.756
 C8 #10     O82 #12       41   32     0      1.249    1.261   -0.012     0.112     9.756
 O3 #13     H3 #21         6   29     0      0.968    0.973   -0.005     0.016     7.839

      TOTAL BOND STRAIN ENERGY =     4.1300


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   O1 #1      C71   65   59   63    0     108.280    107.755      0.525      0.011      1.750
 O1   N2 #2      C3    59   65   64    0     105.080    103.452      1.628      0.103      1.788
 N2   C3 #3      C31   65   64   64    0     113.093    113.570     -0.477      0.005      0.916
 N2   C3 #3      O3    65   64    6    0     117.269    115.506      1.763      0.091      1.348
 C31  C3 #3      O3    64   64    6    0     129.618    123.922      5.696      0.712      1.043
 C3   C31 #4     C4    64   64    1    0     135.499    128.061      7.438      0.881      0.766
 C3   C31 #4     C71   64   64   63    0     102.920    108.239     -5.319      0.557      0.866
 C4   C31 #4     C71    1   64   63    0     121.555    128.041     -6.486      0.748      0.776
 C31  C4 #5      C5    64    1    1    0     109.625    111.064     -1.439      0.045      0.988
 C31  C4 #5      H41   64    1    5    0     109.441    110.457     -1.016      0.014      0.622
 C31  C4 #5      H45   64    1    5    0     110.857    110.457      0.400      0.002      0.622
 C5   C4 #5      H41    1    1    5    0     109.706    110.549     -0.843      0.010      0.636
 C5   C4 #5      H45    1    1    5    0     109.466    110.549     -1.083      0.016      0.636
 H41  C4 #5      H45    5    1    5    0     107.718    108.836     -1.118      0.014      0.516
 C4   C5 #6      N6     1    1   34    0     112.154    106.493      5.661      0.796      1.179
 C4   C5 #6      H51    1    1    5    0     111.264    110.549      0.715      0.007      0.636
 C4   C5 #6      H55    1    1    5    0     110.901    110.549      0.352      0.002      0.636
 N6   C5 #6      H51   34    1    5    0     106.419    106.224      0.195      0.001      0.872
 N6   C5 #6      H55   34    1    5    0     107.026    106.224      0.802      0.012      0.872
 H51  C5 #6      H55    5    1    5    0     108.861    108.836      0.025      0.000      0.516
 C5   N6 #7      C7     1   34    1    0     118.248    112.251      5.997      0.651      0.862
 C5   N6 #7      H61    1   34   36    0     112.206    111.206      1.000      0.013      0.576
 C5   N6 #7      H65    1   34   36    0     115.587    111.206      4.381      0.235      0.576
 C7   N6 #7      H61    1   34   36    0      97.873    111.206    -13.333      2.454      0.576
 C7   N6 #7      H65    1   34   36    0     107.891    111.206     -3.315      0.142      0.576
 H61  N6 #7      H65   36   34   36    0     102.565    107.787     -5.222      0.358      0.578
 N6   C7 #8      C71   34    1   63    0     108.671    111.412     -2.741      0.181      1.077
 N6   C7 #8      C8    34    1   41    0     106.708    112.238     -5.530      0.730      1.048
 N6   C7 #8      H71   34    1    5    0     105.850    106.224     -0.374      0.003      0.872
 C71  C7 #8      C8    63    1   41    0     110.226    107.112      3.114      0.221      1.061
 C71  C7 #8      H71   63    1    5    0     112.582    110.467      2.115      0.060      0.621
 C8   C7 #8      H71   41    1    5    0     112.471    108.904      3.567      0.143      0.525
 O1   C71 #9     C31   59   63   64    0     110.587    110.108      0.479      0.005      1.035
 O1   C71 #9     C7    59   63    1    0     121.260    115.253      6.007      0.890      1.175
 C31  C71 #9     C7    64   63    1    0     128.021    131.378     -3.357      0.186      0.737
 C7   C8 #10     O81    1   41   32    0     109.069    114.689     -5.620      0.870      1.209
 C7   C8 #10     O82    1   41   32    0     118.378    114.689      3.689      0.351      1.209
 O81  C8 #10     O82   32   41   32    0     132.239    130.600      1.639      0.069      1.181
 C3   O3 #13     H3    64    6   29    0     110.472    108.922      1.550      0.048      0.923

     TOTAL ANGLE STRAIN ENERGY =    11.6354


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   O1 #1      C71   65   59   63    0     108.280      0.525      0.009      0.010      0.874
 C71  O1 #1      N2    63   59   65    0     108.280      0.525     -0.007     -0.006      0.723
 O1   N2 #2      C3    59   65   64    0     105.080      1.628      0.009      0.041      1.177
 C3   N2 #2      O1    64   65   59    0     105.080      1.628     -0.004     -0.009      0.594
 N2   C3 #3      C31   65   64   64    0     113.093     -0.477     -0.004      0.002      0.403
 C31  C3 #3      N2    64   64   65    0     113.093     -0.477     -0.022      0.002      0.079
 N2   C3 #3      O3    65   64    6    0     117.269      1.763     -0.004     -0.005      0.300
 O3   C3 #3      N2     6   64   65    0     117.269      1.763     -0.009     -0.012      0.300
 C31  C3 #3      O3    64   64    6    0     129.618      5.696     -0.022     -0.095      0.300
 O3   C3 #3      C31    6   64   64    0     129.618      5.696     -0.009     -0.037      0.300
 C3   C31 #4     C4    64   64    1    0     135.499      7.438     -0.022     -0.124      0.300
 C4   C31 #4     C3     1   64   64    0     135.499      7.438      0.009      0.048      0.300
 C3   C31 #4     C71   64   64   63    0     102.920     -5.319     -0.022      0.009      0.030
 C71  C31 #4     C3    63   64   64    0     102.920     -5.319     -0.002      0.005      0.206
 C4   C31 #4     C71    1   64   63    0     121.555     -6.486      0.009     -0.042      0.300
 C71  C31 #4     C4    63   64    1    0     121.555     -6.486     -0.002      0.009      0.300
 C31  C4 #5      C5    64    1    1    0     109.625     -1.439      0.009     -0.009      0.300
 C5   C4 #5      C31    1    1   64    0     109.625     -1.439      0.037     -0.040      0.300
 C31  C4 #5      H41   64    1    5    0     109.441     -1.016      0.009     -0.007      0.300
 H41  C4 #5      C31    5    1   64    0     109.441     -1.016      0.003     -0.001      0.100
 C31  C4 #5      H45   64    1    5    0     110.857      0.400      0.009      0.003      0.300
 H45  C4 #5      C31    5    1   64    0     110.857      0.400      0.002      0.000      0.100
 C5   C4 #5      H41    1    1    5    0     109.706     -0.843      0.037     -0.018      0.227
 H41  C4 #5      C5     5    1    1    0     109.706     -0.843      0.003      0.000      0.070
 C5   C4 #5      H45    1    1    5    0     109.466     -1.083      0.037     -0.023      0.227
 H45  C4 #5      C5     5    1    1    0     109.466     -1.083      0.002      0.000      0.070
 H41  C4 #5      H45    5    1    5    0     107.718     -1.118      0.003     -0.001      0.115
 H45  C4 #5      H41    5    1    5    0     107.718     -1.118      0.002     -0.001      0.115
 C4   C5 #6      N6     1    1   34    0     112.154      5.661      0.037      0.125      0.236
 N6   C5 #6      C4    34    1    1    0     112.154      5.661      0.006      0.035      0.436
 C4   C5 #6      H51    1    1    5    0     111.264      0.715      0.037      0.015      0.227
 H51  C5 #6      C4     5    1    1    0     111.264      0.715      0.003      0.000      0.070
 C4   C5 #6      H55    1    1    5    0     110.901      0.352      0.037      0.007      0.227
 H55  C5 #6      C4     5    1    1    0     110.901      0.352      0.001      0.000      0.070
 N6   C5 #6      H51   34    1    5    0     106.419      0.195      0.006      0.001      0.342
 H51  C5 #6      N6     5    1   34    0     106.419      0.195      0.003      0.000     -0.003
 N6   C5 #6      H55   34    1    5    0     107.026      0.802      0.006      0.004      0.342
 H55  C5 #6      N6     5    1   34    0     107.026      0.802      0.001      0.000     -0.003
 H51  C5 #6      H55    5    1    5    0     108.861      0.025      0.003      0.000      0.115
 H55  C5 #6      H51    5    1    5    0     108.861      0.025      0.001      0.000      0.115
 C5   N6 #7      C7     1   34    1    0     118.248      5.997      0.006      0.017      0.202
 C7   N6 #7      C5     1   34    1    0     118.248      5.997      0.092      0.281      0.202
 C5   N6 #7      H61    1   34   36    0     112.206      1.000      0.006      0.002      0.160
 H61  N6 #7      C5    36   34    1    0     112.206      1.000      0.027     -0.001     -0.009
 C5   N6 #7      H65    1   34   36    0     115.587      4.381      0.006      0.010      0.160
 H65  N6 #7      C5    36   34    1    0     115.587      4.381     -0.005      0.000     -0.009
 C7   N6 #7      H61    1   34   36    0      97.873    -13.333      0.092     -0.496      0.160
 H61  N6 #7      C7    36   34    1    0      97.873    -13.333      0.027      0.008     -0.009
 C7   N6 #7      H65    1   34   36    0     107.891     -3.315      0.092     -0.123      0.160
 H65  N6 #7      C7    36   34    1    0     107.891     -3.315     -0.005      0.000     -0.009
 H61  N6 #7      H65   36   34   36    0     102.565     -5.222      0.027     -0.031      0.087
 H65  N6 #7      H61   36   34   36    0     102.565     -5.222     -0.005      0.005      0.087
 N6   C7 #8      C71   34    1   63    0     108.671     -2.741      0.092     -0.191      0.300
 C71  C7 #8      N6    63    1   34    0     108.671     -2.741      0.008     -0.017      0.300
 N6   C7 #8      C8    34    1   41    0     106.708     -5.530      0.092     -0.385      0.300
 C8   C7 #8      N6    41    1   34    0     106.708     -5.530      0.054     -0.223      0.300
 N6   C7 #8      H71   34    1    5    0     105.850     -0.374      0.092     -0.030      0.342
 H71  C7 #8      N6     5    1   34    0     105.850     -0.374      0.000      0.000     -0.003
 C71  C7 #8      C8    63    1   41    0     110.226      3.114      0.008      0.019      0.300
 C8   C7 #8      C71   41    1   63    0     110.226      3.114      0.054      0.126      0.300
 C71  C7 #8      H71   63    1    5    0     112.582      2.115      0.008      0.013      0.300
 H71  C7 #8      C71    5    1   63    0     112.582      2.115      0.000      0.000      0.100
 C8   C7 #8      H71   41    1    5    0     112.471      3.567      0.054      0.057      0.118
 H71  C7 #8      C8     5    1   41    0     112.471      3.567      0.000      0.000      0.093
 O1   C71 #9     C31   59   63   64    0     110.587      0.479     -0.007     -0.007      0.852
 C31  C71 #9     O1    64   63   59    0     110.587      0.479     -0.002     -0.001      0.332
 O1   C71 #9     C7    59   63    1    0     121.260      6.007     -0.007     -0.030      0.300
 C7   C71 #9     O1     1   63   59    0     121.260      6.007      0.008      0.037      0.300
 C31  C71 #9     C7    64   63    1    0     128.021     -3.357     -0.002      0.005      0.300
 C7   C71 #9     C31    1   63   64    0     128.021     -3.357      0.008     -0.021      0.300
 C7   C8 #10     O81    1   41   32    0     109.069     -5.620      0.054     -0.380      0.503
 O81  C8 #10     C7    32   41    1    0     109.069     -5.620      0.021     -0.275      0.943
 C7   C8 #10     O82    1   41   32    0     118.378      3.689      0.054      0.249      0.503
 O82  C8 #10     C7    32   41    1    0     118.378      3.689     -0.012     -0.109      0.943
 O81  C8 #10     O82   32   41   32    0     132.239      1.639      0.021      0.055      0.652
 O82  C8 #10     O81   32   41   32    0     132.239      1.639     -0.012     -0.034      0.652
 C3   O3 #13     H3    64    6   29    0     110.472      1.550     -0.009     -0.010      0.300
 H3   O3 #13     C3    29    6   64    0     110.472      1.550     -0.005     -0.002      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.5937


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C3   C31  O3 #13        65 64 64  6         1.322       0.002      0.040
 N2   C3   O3   C31 #4        65 64  6 64        -1.368       0.002      0.040
 C31  C3   O3   N2 #2         64 64  6 65         1.579       0.002      0.040
 C3   C31  C4   C71 #9        64 64  1 63        -1.892       0.003      0.040
 C3   C31  C71  C4 #5         64 64 63  1         1.360       0.002      0.040
 C4   C31  C71  C3 #3          1 64 63 64        -1.556       0.002      0.040
 O1   C71  C31  C7 #8         59 63 64  1        -3.305       0.012      0.050
 O1   C71  C7   C31 #4        59 63  1 64         3.620       0.014      0.050
 C31  C71  C7   O1 #1         64 63  1 59        -3.929       0.017      0.050
 C7   C8   O81  O82 #12        1 41 32 32        -4.979       0.097      0.178
 C7   C8   O82  O81 #11        1 41 32 32         5.350       0.112      0.178
 O81  C8   O82  C7 #8         32 41 32  1        -6.362       0.158      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.4218


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N2 #2      C3 #3      C31      59  65  64  64     0      -1.636     0.006   0.000   7.000   0.000
 O1   N2 #2      C3 #3      O3       59  65  64   6     0     179.851     0.000   0.000   7.000   0.000
 O1   C71 #9     C31 #4     C3       59  63  64  64     0      -1.722     0.006   0.000   7.000   0.000
 O1   C71 #9     C31 #4     C4       59  63  64   1     0     176.682     0.023   0.000   7.000   0.000
 O1   C71 #9     C7 #8      N6       59  63   1  34     0    -172.305     0.000   0.000   0.000   0.000
 O1   C71 #9     C7 #8      C8       59  63   1  41     0      71.085     0.000   0.000   0.000   0.000
 O1   C71 #9     C7 #8      H71      59  63   1   5     0     -55.384     0.000   0.000   0.000   0.000
 N2   O1 #1      C71 #9     C31      65  59  63  64     0       0.843     0.002   0.000   7.000   0.000
 N2   O1 #1      C71 #9     C7       65  59  63   1     0     176.976     0.019   0.000   7.000   0.000
 N2   C3 #3      C31 #4     C4       65  64  64   1     0    -175.957     0.035   0.000   7.000   0.000
 N2   C3 #3      C31 #4     C71      65  64  64  63     0       2.102     0.009   0.000   7.000   0.000
 N2   C3 #3      O3 #13     H3       65  64   6  29     0    -171.917     0.071   0.000   3.600   0.000
 C3   N2 #2      O1 #1      C71      64  65  59  63     0       0.473     0.000   0.000   7.000   0.000
 C3   C31 #4     C4 #5      C5       64  64   1   1     0     149.977     0.000   0.000   0.000   0.000
 C3   C31 #4     C4 #5      H41      64  64   1   5     0     -89.659     0.000   0.000   0.000   0.000
 C3   C31 #4     C4 #5      H45      64  64   1   5     0      29.015     0.000   0.000   0.000   0.000
 C3   C31 #4     C71 #9     C7       64  64  63   1     0    -177.525     0.013   0.000   7.000   0.000
 C31  C3 #3      O3 #13     H3       64  64   6  29     0       9.860     0.106   0.000   3.600   0.000
 C31  C4 #5      C5 #6      N6       64   1   1  34     0      50.769     0.017   0.000   0.000   0.300
 C31  C4 #5      C5 #6      H51      64   1   1   5     0     -68.305     0.014   0.000   0.000   0.300
 C31  C4 #5      C5 #6      H55      64   1   1   5     0     170.367     0.019   0.000   0.000   0.300
 C31  C71 #9     C7 #8      N6       64  63   1  34     0       3.098     0.000   0.000   0.000   0.000
 C31  C71 #9     C7 #8      C8       64  63   1  41     0    -113.512     0.000   0.000   0.000   0.000
 C31  C71 #9     C7 #8      H71      64  63   1   5     0     120.019     0.000   0.000   0.000   0.000
 C4   C31 #4     C3 #3      O3        1  64  64   6     0       2.326     0.012   0.000   7.000   0.000
 C4   C31 #4     C71 #9     C7        1  64  63   1     0       0.879     0.002   0.000   7.000   0.000
 C4   C5 #6      N6 #7      C7        1   1  34   1     0     -50.756     0.014   0.000   0.000   0.250
 C4   C5 #6      N6 #7      H61       1   1  34  36     0      62.029     0.001   0.000   0.000   0.187
 C4   C5 #6      N6 #7      H65       1   1  34  36     0     179.158     0.000   0.000   0.000   0.187
 C5   C4 #5      C31 #4     C71       1   1  64  63     0     -27.803     0.000   0.000   0.000   0.000
 C5   N6 #7      C7 #8      C71       1  34   1  63     0      22.730     0.171   0.000   0.000   0.250
 C5   N6 #7      C7 #8      C8        1  34   1  41     0     141.575     0.178   0.000   0.000   0.250
 C5   N6 #7      C7 #8      H71       1  34   1   5     0     -98.421     0.176   0.000   0.000   0.247
 N6   C5 #6      C4 #5      H41      34   1   1   5     0     -69.433     0.020   0.692  -0.530   0.278
 N6   C5 #6      C4 #5      H45      34   1   1   5     0     172.568     0.004   0.692  -0.530   0.278
 N6   C7 #8      C8 #10     O81      34   1  41  32     0     -16.427     0.048   0.000   0.600   0.000
 N6   C7 #8      C8 #10     O82      34   1  41  32     0     157.911     0.085   0.000   0.600   0.000
 C7   N6 #7      C5 #6      H51       1  34   1   5     0      71.129     0.020   0.000   0.000   0.247
 C7   N6 #7      C5 #6      H55       1  34   1   5     0    -172.595     0.009   0.000   0.000   0.247
 C71  C31 #4     C3 #3      O3       63  64  64   6     0    -179.614     0.000   0.000   7.000   0.000
 C71  C31 #4     C4 #5      H41      63  64   1   5     0      92.561     0.000   0.000   0.000   0.000
 C71  C31 #4     C4 #5      H45      63  64   1   5     0    -148.765     0.000   0.000   0.000   0.000
 C71  C7 #8      N6 #7      H61      63   1  34  36     0     -97.761     0.174   0.000   0.000   0.250
 C71  C7 #8      N6 #7      H65      63   1  34  36     0     156.252     0.085   0.000   0.000   0.250
 C71  C7 #8      C8 #10     O81      63   1  41  32     0     101.399     0.577   0.000   0.600   0.000
 C71  C7 #8      C8 #10     O82      63   1  41  32     0     -84.262     0.594   0.000   0.600   0.000
 C8   C7 #8      N6 #7      H61      41   1  34  36     0      21.084     0.181   0.000   0.000   0.250
 C8   C7 #8      N6 #7      H65      41   1  34  36     0     -84.903     0.092   0.000   0.000   0.250
 O81  C8 #10     C7 #8      H71      32  41   1   5     0    -132.070    -0.096   0.000   0.000  -0.106
 O82  C8 #10     C7 #8      H71      32  41   1   5     0      42.269    -0.021   0.000   0.000  -0.106
 H41  C4 #5      C5 #6      H51       5   1   1   5     0     171.493    -0.013   0.284  -1.386   0.314
 H41  C4 #5      C5 #6      H55       5   1   1   5     0      50.165    -0.564   0.284  -1.386   0.314
 H45  C4 #5      C5 #6      H51       5   1   1   5     0      53.494    -0.660   0.284  -1.386   0.314
 H45  C4 #5      C5 #6      H55       5   1   1   5     0     -67.834    -0.980   0.284  -1.386   0.314
 H51  C5 #6      N6 #7      H61       5   1  34  36     0    -176.086     0.003   0.000   0.000   0.259
 H51  C5 #6      N6 #7      H65       5   1  34  36     0     -58.957     0.000   0.000   0.000   0.259
 H55  C5 #6      N6 #7      H61       5   1  34  36     0     -59.810     0.000   0.000   0.000   0.259
 H55  C5 #6      N6 #7      H65       5   1  34  36     0      57.319     0.001   0.000   0.000   0.259
 H61  N6 #7      C7 #8      H71      36  34   1   5     0     141.088     0.188   0.000   0.000   0.259
 H65  N6 #7      C7 #8      H71      36  34   1   5     0      35.101     0.095   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =     0.7376


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -8.512    13.800    32.358   -18.559   -23.675     1.363

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      O1 #1       3.642   -0.065    0.096   -0.160   -0.233  3.747  0.067 
 C4 #5      N2 #2       3.733   -0.063    0.127   -0.190   -4.882  3.914  0.070 
 C5 #6      O1 #1       4.105   -0.053    0.020   -0.073   -0.768  3.747  0.067 
 C5 #6      C3 #3       3.807   -0.051    0.157   -0.207   11.394  4.075  0.067 
 N6 #7      O1 #1       3.766   -0.069    0.059   -0.128    1.129  3.717  0.070 
 N6 #7      C3 #3       4.212   -0.064    0.042   -0.106  -24.763  4.055  0.068 
 N6 #7      C31 #4      2.859    2.216    3.512   -1.296   14.037  4.055  0.068 
 C7 #8      N2 #2       3.641   -0.050    0.174   -0.224  -15.952  3.914  0.070 
 C7 #8      C3 #3       3.623    0.000    0.286   -0.286   13.724  4.075  0.067 
 C7 #8      C4 #5       3.061    0.640    1.334   -0.694    8.361  3.938  0.068 
 C71 #9     C5 #6       2.802    2.842    4.333   -1.491   -1.757  4.075  0.067 
 C8 #10     O1 #1       3.131    0.195    0.639   -0.444   -1.355  3.776  0.066 
 C8 #10     N2 #2       4.350   -0.053    0.019   -0.073  -28.017  3.938  0.070 
 C8 #10     C3 #3       4.493   -0.053    0.020   -0.073   23.232  4.095  0.067 
 C8 #10     C31 #4      3.579    0.032    0.353   -0.322  -11.253  4.095  0.067 
 C8 #10     C4 #5       4.075   -0.065    0.047   -0.112   13.200  3.961  0.068 
 C8 #10     C5 #6       3.802   -0.063    0.114   -0.177   29.467  3.961  0.068 
 O81 #11    O1 #1       4.090   -0.048    0.012   -0.061    1.379  3.559  0.076 
 O81 #11    C31 #4      3.923   -0.064    0.071   -0.136   13.615  3.955  0.064 
 O81 #11    C4 #5       4.013   -0.062    0.034   -0.096  -13.313  3.795  0.069 
 O81 #11    C5 #6       3.720   -0.068    0.089   -0.157  -39.876  3.795  0.069 
 O81 #11    N6 #7       2.482    4.698    6.816   -2.118   80.195  3.767  0.072 
 O81 #11    C71 #9      3.206    0.303    0.806   -0.503    2.754  3.955  0.064 
 O82 #12    O1 #1       3.290   -0.050    0.204   -0.253    1.709  3.559  0.076 
 O82 #12    C31 #4      4.403   -0.048    0.016   -0.064   12.148  3.955  0.064 
 O82 #12    N6 #7       3.653   -0.070    0.106   -0.176   54.834  3.767  0.072 
 O82 #12    C71 #9      3.154    0.404    0.963   -0.559    2.798  3.955  0.064 
 O3 #13     O1 #1       3.428   -0.074    0.109   -0.183    0.700  3.526  0.076 
 O3 #13     C4 #5       3.302    0.028    0.351   -0.322   -6.886  3.771  0.068 
 O3 #13     C71 #9      3.485    0.007    0.284   -0.277    1.443  3.936  0.063 
 H41 #14    C3 #3       3.173    0.059    0.216   -0.157    0.000  3.793  0.025 
 H41 #14    N6 #7       2.844    0.184    0.441   -0.257    0.000  3.563  0.030 
 H41 #14    C7 #8       3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H41 #14    C71 #9      3.019    0.159    0.375   -0.216    0.000  3.793  0.025 
 H45 #15    C3 #3       2.907    0.285    0.561   -0.276    0.000  3.793  0.025 
 H45 #15    N6 #7       3.447   -0.029    0.045   -0.074    0.000  3.563  0.030 
 H45 #15    C71 #9      3.341    0.006    0.118   -0.112    0.000  3.793  0.025 
 H45 #15    O3 #13      3.139   -0.030    0.073   -0.103    0.000  3.325  0.035 
 H51 #16    C3 #3       3.968   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H51 #16    C31 #4      2.807    0.455    0.801   -0.345    0.000  3.793  0.025 
 H51 #16    C7 #8       2.921    0.129    0.347   -0.218    0.000  3.599  0.028 
 H51 #16    C71 #9      3.050    0.133    0.336   -0.202    0.000  3.793  0.025 
 H51 #16    H41 #14     3.089   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H51 #16    H45 #15     2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H55 #17    C31 #4      3.420   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H55 #17    C7 #8       3.520   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H55 #17    C71 #9      3.841   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H55 #17    H41 #14     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H55 #17    H45 #15     2.570    0.017    0.128   -0.111    0.000  2.970  0.022 
 H61 #18    C31 #4      3.204   -0.026    0.067   -0.093   -8.313  3.403  0.031 
 H61 #18    C4 #5       2.789    0.049    0.237   -0.188    7.146  3.276  0.033 
 H61 #18    C71 #9      2.872    0.060    0.248   -0.189   -1.534  3.403  0.031 
 H61 #18    C8 #10      2.260    1.453    2.204   -0.751   43.954  3.299  0.033 
 H61 #18    O81 #11     1.721    0.771    1.181   -0.410  -75.958  2.494  0.019 
 H61 #18    H41 #14     2.697   -0.020    0.033   -0.053    0.000  2.792  0.021 
 H61 #18    H55 #17     2.425    0.014    0.120   -0.106    0.000  2.792  0.021 
 H65 #19    C4 #5       3.441   -0.030    0.017   -0.048    5.810  3.276  0.033 
 H65 #19    C71 #9      3.314   -0.031    0.044   -0.074   -1.333  3.403  0.031 
 H65 #19    C8 #10      2.897    0.011    0.164   -0.153   34.459  3.299  0.033 
 H65 #19    H51 #16     2.442    0.010    0.111   -0.101    0.000  2.792  0.021 
 H65 #19    H55 #17     2.441    0.010    0.111   -0.101    0.000  2.792  0.021 
 H71 #20    O1 #1       2.792    0.054    0.260   -0.206    0.000  3.280  0.036 
 H71 #20    C31 #4      3.290    0.018    0.142   -0.124    0.000  3.793  0.025 
 H71 #20    C4 #5       3.822   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H71 #20    C5 #6       3.138    0.015    0.152   -0.137    0.000  3.599  0.028 
 H71 #20    O81 #11     3.145   -0.026    0.082   -0.108    0.000  3.368  0.034 
 H71 #20    O82 #12     2.686    0.216    0.515   -0.299    0.000  3.368  0.034 
 H71 #20    H51 #16     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H71 #20    H61 #18     2.824   -0.021    0.018   -0.039    0.000  2.792  0.021 
 H71 #20    H65 #19     2.270    0.093    0.255   -0.162    0.000  2.792  0.021 
 H3 #21     C31 #4      2.576    0.432    0.812   -0.380   -7.725  3.403  0.031 
 H3 #21     C4 #5       2.954   -0.010    0.120   -0.130    9.004  3.276  0.033 
 H3 #21     H45 #15     2.586   -0.014    0.055   -0.070    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DECKUR

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    C2 #2         2    C3 #3         2    C4 #4         3
 N5 #5        10    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    C9_ #10       1    C11 #11       3    O12 #12       7
 N13 #13      10    O17 #14       7    C18 #15       1    H2 #16        5
 H61 #17       5    H62 #18       5    H71 #19       5    H72 #20       5
 H81 #21       5    H82 #22       5    H91 #23       5    H92 #24       5
 H92_ #25      5    H131 #26     28    H132 #27     28    H181 #28      5
 H182 #29      5    H183 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=C   C2 #2       C=C    C3 #3       C=C    C4 #4       C=ON
 N5 #5       NC=O   C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     C9_ #10     CR     C11 #11     C=ON   O12 #12     O=CN
 N13 #13     NC=O   O17 #14     O=CN   C18 #15     CR     H2 #16      HC  
 H61 #17     HC     H62 #18     HC     H71 #19     HC     H72 #20     HC  
 H81 #21     HC     H82 #22     HC     H91 #23     HC     H92 #24     HC  
 H92_ #25    HC     H131 #26    HNCO   H132 #27    HNCO   H181 #28    HC  
 H182 #29    HC     H183 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.838    C2 #2     -0.050    C3 #3      0.029    C4 #4      0.616
 N5 #5     -0.660    C6 #6      0.300    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C9_ #10    0.669    C11 #11    0.616    O12 #12   -0.570
 N13 #13   -0.800    O17 #14   -0.570    C18 #15    0.369    H2 #16     0.150
 H61 #17    0.000    H62 #18    0.000    H71 #19    0.000    H72 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H92_ #25   0.000    H131 #26   0.370    H132 #27   0.370    H181 #28   0.000
 H182 #29   0.000    H183 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C9_ #10    0.000    C11 #11    0.000    O12 #12    0.000
 N13 #13    0.000    O17 #14    0.000    C18 #15    0.000    H2 #16     0.000
 H61 #17    0.000    H62 #18    0.000    H71 #19    0.000    H72 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H92_ #25   0.000    H131 #26   0.000    H132 #27   0.000    H181 #28   0.000
 H182 #29   0.000    H183 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -59.58237
 
 Bond Stretching          1.88338
 Angle Bending            6.55640
 Out-of-Plane Bending    -0.88729
 Stretch-Bend             0.41607
 Bond Torsion
     Rotatable Bonds      1.64892
     Ring Bonds          -3.61219
     Total Torsion       -1.96327
 Nonbonded
     vdW Repulsion       61.49251
     vdW Attraction     -33.98885
     Net vdW             27.50366
 Electrostatic          -93.09131
 
     RMS gradient =  1.81E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         40    2     0      1.381    1.370    0.011     0.055     6.110
 N1 #1      C9_ #10       40    1     0      1.456    1.446    0.010     0.035     4.922
 N1 #1      C18 #15       40    1     0      1.460    1.446    0.014     0.063     4.922
 C2 #2      C3 #3          2    2     0      1.339    1.333    0.006     0.022     9.505
 C2 #2      H2 #16         2    5     0      1.089    1.083    0.006     0.013     5.170
 C3 #3      C4 #4          2    3     1      1.487    1.468    0.019     0.114     4.565
 C3 #3      C11 #11        2    3     1      1.488    1.468    0.020     0.127     4.565
 C4 #4      N5 #5          3   10     0      1.391    1.369    0.022     0.197     5.829
 C4 #4      O17 #14        3    7     0      1.234    1.222    0.012     0.123    12.950
 N5 #5      C6 #6         10    1     0      1.457    1.436    0.021     0.136     4.664
 N5 #5      C9_ #10       10    1     0      1.454    1.436    0.018     0.102     4.664
 C6 #6      C7 #7          1    1     0      1.530    1.508    0.022     0.144     4.258
 C6 #6      H61 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H62 #18        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #7      C8 #8          1    1     0      1.533    1.508    0.025     0.180     4.258
 C7 #7      H71 #19        1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #7      H72 #20        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      C9 #9          1    1     0      1.534    1.508    0.026     0.202     4.258
 C8 #8      H81 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #8      H82 #22        1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #9      C9_ #10        1    1     0      1.536    1.508    0.028     0.233     4.258
 C9 #9      H91 #23        1    5     0      1.098    1.093    0.005     0.008     4.766
 C9 #9      H92 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9_ #10    H92_ #25       1    5     0      1.098    1.093    0.005     0.009     4.766
 C11 #11    O12 #12        3    7     0      1.228    1.222    0.006     0.028    12.950
 C11 #11    N13 #13        3   10     0      1.359    1.369   -0.010     0.040     5.829
 N13 #13    H131 #26      10   28     0      1.009    1.015   -0.006     0.016     6.663
 N13 #13    H132 #27      10   28     0      1.019    1.015    0.004     0.006     6.663
 C18 #15    H181 #28       1    5     0      1.095    1.093    0.002     0.002     4.766
 C18 #15    H182 #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 C18 #15    H183 #30       1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.8834


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C9_    2   40    1    0     120.172    118.873      1.299      0.037      0.998
 C2   N1 #1      C18    2   40    1    0     121.327    118.873      2.454      0.130      0.998
 C9_  N1 #1      C18    1   40    1    0     116.658    113.703      2.955      0.199      1.064
 N1   C2 #2      C3    40    2    2    0     124.544    126.830     -2.286      0.090      0.773
 N1   C2 #2      H2    40    2    5    0     114.403    112.322      2.081      0.053      0.568
 C3   C2 #2      H2     2    2    5    0     121.052    121.004      0.048      0.000      0.535
 C2   C3 #3      C4     2    2    3    1     116.780    111.297      5.483      0.345      0.545
 C2   C3 #3      C11    2    2    3    1     118.371    111.297      7.074      0.568      0.545
 C4   C3 #3      C11    3    2    3    2     124.841    120.370      4.471      0.362      0.853
 C3   C4 #4      N5     2    3   10    1     117.733    111.721      6.012      0.791      1.042
 C3   C4 #4      O17    2    3    7    1     119.960    122.623     -2.663      0.148      0.936
 N5   C4 #4      O17   10    3    7    0     122.296    127.152     -4.856      0.485      0.907
 C4   N5 #5      C6     3   10    1    0     117.989    119.600     -1.611      0.047      0.821
 C4   N5 #5      C9_    3   10    1    0     121.838    119.600      2.238      0.089      0.821
 C6   N5 #5      C9_    1   10    1    0     113.689    117.909     -4.220      0.449      1.117
 N5   C6 #6      C7    10    1    1    0     109.834    109.960     -0.126      0.000      1.050
 N5   C6 #6      H61   10    1    5    0     110.899    107.646      3.253      0.168      0.740
 N5   C6 #6      H62   10    1    5    0     108.016    107.646      0.370      0.002      0.740
 C7   C6 #6      H61    1    1    5    0     110.162    110.549     -0.387      0.002      0.636
 C7   C6 #6      H62    1    1    5    0     110.514    110.549     -0.035      0.000      0.636
 H61  C6 #6      H62    5    1    5    0     107.367    108.836     -1.469      0.025      0.516
 C6   C7 #7      C8     1    1    1    0     111.190    109.608      1.582      0.046      0.851
 C6   C7 #7      H71    1    1    5    0     109.518    110.549     -1.031      0.015      0.636
 C6   C7 #7      H72    1    1    5    0     109.991    110.549     -0.558      0.004      0.636
 C8   C7 #7      H71    1    1    5    0     108.899    110.549     -1.650      0.038      0.636
 C8   C7 #7      H72    1    1    5    0     109.920    110.549     -0.629      0.006      0.636
 H71  C7 #7      H72    5    1    5    0     107.230    108.836     -1.606      0.030      0.516
 C7   C8 #8      C9     1    1    1    0     111.853    109.608      2.245      0.093      0.851
 C7   C8 #8      H81    1    1    5    0     109.845    110.549     -0.704      0.007      0.636
 C7   C8 #8      H82    1    1    5    0     109.105    110.549     -1.444      0.029      0.636
 C9   C8 #8      H81    1    1    5    0     109.835    110.549     -0.714      0.007      0.636
 C9   C8 #8      H82    1    1    5    0     109.093    110.549     -1.456      0.030      0.636
 H81  C8 #8      H82    5    1    5    0     106.983    108.836     -1.853      0.039      0.516
 C8   C9 #9      C9_    1    1    1    0     110.423    109.608      0.815      0.012      0.851
 C8   C9 #9      H91    1    1    5    0     109.038    110.549     -1.511      0.032      0.636
 C8   C9 #9      H92    1    1    5    0     109.406    110.549     -1.143      0.018      0.636
 C9_  C9 #9      H91    1    1    5    0     110.396    110.549     -0.153      0.000      0.636
 C9_  C9 #9      H92    1    1    5    0     110.718    110.549      0.169      0.000      0.636
 H91  C9 #9      H92    5    1    5    0     106.776    108.836     -2.060      0.049      0.516
 N1   C9_ #10    N5    40    1   10    0     110.195    108.536      1.659      0.075      1.264
 N1   C9_ #10    C9    40    1    1    0     112.009    108.678      3.331      0.268      1.130
 N1   C9_ #10    H92_  40    1    5    0     108.796    109.870     -1.074      0.018      0.719
 N5   C9_ #10    C9    10    1    1    0     109.426    109.960     -0.534      0.007      1.050
 N5   C9_ #10    H92_  10    1    5    0     106.684    107.646     -0.962      0.015      0.740
 C9   C9_ #10    H92_   1    1    5    0     109.584    110.549     -0.965      0.013      0.636
 C3   C11 #11    O12    2    3    7    1     123.199    122.623      0.576      0.007      0.936
 C3   C11 #11    N13    2    3   10    1     116.456    111.721      4.735      0.495      1.042
 O12  C11 #11    N13    7    3   10    0     120.345    127.152     -6.807      0.965      0.907
 C11  N13 #13    H131   3   10   28    0     119.192    120.277     -1.085      0.015      0.575
 C11  N13 #13    H132   3   10   28    0     121.281    120.277      1.004      0.013      0.575
 H131 N13 #13    H132  28   10   28    0     119.526    115.630      3.896      0.141      0.435
 N1   C18 #15    H181  40    1    5    0     111.345    109.870      1.475      0.034      0.719
 N1   C18 #15    H182  40    1    5    0     110.371    109.870      0.501      0.004      0.719
 N1   C18 #15    H183  40    1    5    0     110.712    109.870      0.842      0.011      0.719
 H181 C18 #15    H182   5    1    5    0     108.486    108.836     -0.350      0.001      0.516
 H181 C18 #15    H183   5    1    5    0     107.347    108.836     -1.489      0.025      0.516
 H182 C18 #15    H183   5    1    5    0     108.471    108.836     -0.365      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.5564


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C9_    2   40    1    0     120.172      1.299      0.011      0.011      0.300
 C9_  N1 #1      C2     1   40    2    0     120.172      1.299      0.010      0.010      0.300
 C2   N1 #1      C18    2   40    1    0     121.327      2.454      0.011      0.021      0.300
 C18  N1 #1      C2     1   40    2    0     121.327      2.454      0.014      0.025      0.300
 C9_  N1 #1      C18    1   40    1    0     116.658      2.955      0.010      0.022      0.300
 C18  N1 #1      C9_    1   40    1    0     116.658      2.955      0.014      0.030      0.300
 N1   C2 #2      C3    40    2    2    0     124.544     -2.286      0.011     -0.025      0.390
 C3   C2 #2      N1     2    2   40    0     124.544     -2.286      0.006     -0.009      0.289
 N1   C2 #2      H2    40    2    5    0     114.403      2.081      0.011      0.027      0.463
 H2   C2 #2      N1     5    2   40    0     114.403      2.081      0.006      0.002      0.070
 C3   C2 #2      H2     2    2    5    0     121.052      0.048      0.006      0.000      0.207
 H2   C2 #2      C3     5    2    2    0     121.052      0.048      0.006      0.000      0.157
 C2   C3 #3      C4     2    2    3    2     116.780      5.483      0.006      0.012      0.155
 C4   C3 #3      C2     3    2    2    2     116.780      5.483      0.019      0.029      0.112
 C2   C3 #3      C11    2    2    3    2     118.371      7.074      0.006      0.016      0.155
 C11  C3 #3      C2     3    2    2    2     118.371      7.074      0.020      0.040      0.112
 C4   C3 #3      C11    3    2    3    3     124.841      4.471      0.019      0.064      0.300
 C11  C3 #3      C4     3    2    3    3     124.841      4.471      0.020      0.068      0.300
 C3   C4 #4      N5     2    3   10    1     117.733      6.012      0.019      0.086      0.298
 N5   C4 #4      C3    10    3    2    1     117.733      6.012      0.022      0.201      0.600
 C3   C4 #4      O17    2    3    7    1     119.960     -2.663      0.019     -0.027      0.214
 O17  C4 #4      C3     7    3    2    1     119.960     -2.663      0.012     -0.062      0.794
 N5   C4 #4      O17   10    3    7    0     122.296     -4.856      0.022     -0.096      0.353
 O17  C4 #4      N5     7    3   10    0     122.296     -4.856      0.012     -0.110      0.771
 C4   N5 #5      C6     3   10    1    0     117.989     -1.611      0.022     -0.031      0.340
 C6   N5 #5      C4     1   10    3    0     117.989     -1.611      0.021      0.002     -0.021
 C4   N5 #5      C9_    3   10    1    0     121.838      2.238      0.022      0.042      0.340
 C9_  N5 #5      C4     1   10    3    0     121.838      2.238      0.018     -0.002     -0.021
 C6   N5 #5      C9_    1   10    1    0     113.689     -4.220      0.021     -0.014      0.063
 C9_  N5 #5      C6     1   10    1    0     113.689     -4.220      0.018     -0.012      0.063
 N5   C6 #6      C7    10    1    1    0     109.834     -0.126      0.021     -0.002      0.338
 C7   C6 #6      N5     1    1   10    0     109.834     -0.126      0.022     -0.001      0.187
 N5   C6 #6      H61   10    1    5    0     110.899      3.253      0.021      0.044      0.261
 H61  C6 #6      N5     5    1   10    0     110.899      3.253      0.002      0.001      0.043
 N5   C6 #6      H62   10    1    5    0     108.016      0.370      0.021      0.005      0.261
 H62  C6 #6      N5     5    1   10    0     108.016      0.370      0.003      0.000      0.043
 C7   C6 #6      H61    1    1    5    0     110.162     -0.387      0.022     -0.005      0.227
 H61  C6 #6      C7     5    1    1    0     110.162     -0.387      0.002      0.000      0.070
 C7   C6 #6      H62    1    1    5    0     110.514     -0.035      0.022      0.000      0.227
 H62  C6 #6      C7     5    1    1    0     110.514     -0.035      0.003      0.000      0.070
 H61  C6 #6      H62    5    1    5    0     107.367     -1.469      0.002     -0.001      0.115
 H62  C6 #6      H61    5    1    5    0     107.367     -1.469      0.003     -0.001      0.115
 C6   C7 #7      C8     1    1    1    0     111.190      1.582      0.022      0.018      0.206
 C8   C7 #7      C6     1    1    1    0     111.190      1.582      0.025      0.020      0.206
 C6   C7 #7      H71    1    1    5    0     109.518     -1.031      0.022     -0.013      0.227
 H71  C7 #7      C6     5    1    1    0     109.518     -1.031      0.004     -0.001      0.070
 C6   C7 #7      H72    1    1    5    0     109.991     -0.558      0.022     -0.007      0.227
 H72  C7 #7      C6     5    1    1    0     109.991     -0.558      0.002      0.000      0.070
 C8   C7 #7      H71    1    1    5    0     108.899     -1.650      0.025     -0.023      0.227
 H71  C7 #7      C8     5    1    1    0     108.899     -1.650      0.004     -0.001      0.070
 C8   C7 #7      H72    1    1    5    0     109.920     -0.629      0.025     -0.009      0.227
 H72  C7 #7      C8     5    1    1    0     109.920     -0.629      0.002      0.000      0.070
 H71  C7 #7      H72    5    1    5    0     107.230     -1.606      0.004     -0.002      0.115
 H72  C7 #7      H71    5    1    5    0     107.230     -1.606      0.002     -0.001      0.115
 C7   C8 #8      C9     1    1    1    0     111.853      2.245      0.025      0.029      0.206
 C9   C8 #8      C7     1    1    1    0     111.853      2.245      0.026      0.031      0.206
 C7   C8 #8      H81    1    1    5    0     109.845     -0.704      0.025     -0.010      0.227
 H81  C8 #8      C7     5    1    1    0     109.845     -0.704      0.003      0.000      0.070
 C7   C8 #8      H82    1    1    5    0     109.105     -1.444      0.025     -0.020      0.227
 H82  C8 #8      C7     5    1    1    0     109.105     -1.444      0.004     -0.001      0.070
 C9   C8 #8      H81    1    1    5    0     109.835     -0.714      0.026     -0.011      0.227
 H81  C8 #8      C9     5    1    1    0     109.835     -0.714      0.003      0.000      0.070
 C9   C8 #8      H82    1    1    5    0     109.093     -1.456      0.026     -0.022      0.227
 H82  C8 #8      C9     5    1    1    0     109.093     -1.456      0.004     -0.001      0.070
 H81  C8 #8      H82    5    1    5    0     106.983     -1.853      0.003     -0.001      0.115
 H82  C8 #8      H81    5    1    5    0     106.983     -1.853      0.004     -0.002      0.115
 C8   C9 #9      C9_    1    1    1    0     110.423      0.815      0.026      0.011      0.206
 C9_  C9 #9      C8     1    1    1    0     110.423      0.815      0.028      0.012      0.206
 C8   C9 #9      H91    1    1    5    0     109.038     -1.511      0.026     -0.023      0.227
 H91  C9 #9      C8     5    1    1    0     109.038     -1.511      0.005     -0.001      0.070
 C8   C9 #9      H92    1    1    5    0     109.406     -1.143      0.026     -0.017      0.227
 H92  C9 #9      C8     5    1    1    0     109.406     -1.143      0.003     -0.001      0.070
 C9_  C9 #9      H91    1    1    5    0     110.396     -0.153      0.028     -0.002      0.227
 H91  C9 #9      C9_    5    1    1    0     110.396     -0.153      0.005      0.000      0.070
 C9_  C9 #9      H92    1    1    5    0     110.718      0.169      0.028      0.003      0.227
 H92  C9 #9      C9_    5    1    1    0     110.718      0.169      0.003      0.000      0.070
 H91  C9 #9      H92    5    1    5    0     106.776     -2.060      0.005     -0.003      0.115
 H92  C9 #9      H91    5    1    5    0     106.776     -2.060      0.003     -0.002      0.115
 N1   C9_ #10    N5    40    1   10    0     110.195      1.659      0.010      0.013      0.300
 N5   C9_ #10    N1    10    1   40    0     110.195      1.659      0.018      0.022      0.300
 N1   C9_ #10    C9    40    1    1    0     112.009      3.331      0.010      0.025      0.300
 C9   C9_ #10    N1     1    1   40    0     112.009      3.331      0.028      0.071      0.300
 N1   C9_ #10    H92_  40    1    5    0     108.796     -1.074      0.010     -0.009      0.335
 H92_ C9_ #10    N1     5    1   40    0     108.796     -1.074      0.005      0.000      0.023
 N5   C9_ #10    C9    10    1    1    0     109.426     -0.534      0.018     -0.008      0.338
 C9   C9_ #10    N5     1    1   10    0     109.426     -0.534      0.028     -0.007      0.187
 N5   C9_ #10    H92_  10    1    5    0     106.684     -0.962      0.018     -0.011      0.261
 H92_ C9_ #10    N5     5    1   10    0     106.684     -0.962      0.005     -0.001      0.043
 C9   C9_ #10    H92_   1    1    5    0     109.584     -0.965      0.028     -0.016      0.227
 H92_ C9_ #10    C9     5    1    1    0     109.584     -0.965      0.005     -0.001      0.070
 C3   C11 #11    O12    2    3    7    1     123.199      0.576      0.020      0.006      0.214
 O12  C11 #11    C3     7    3    2    1     123.199      0.576      0.006      0.006      0.794
 C3   C11 #11    N13    2    3   10    1     116.456      4.735      0.020      0.071      0.298
 N13  C11 #11    C3    10    3    2    1     116.456      4.735     -0.010     -0.069      0.600
 O12  C11 #11    N13    7    3   10    0     120.345     -6.807      0.006     -0.073      0.771
 N13  C11 #11    O12   10    3    7    0     120.345     -6.807     -0.010      0.059      0.353
 C11  N13 #13    H131   3   10   28    0     119.192     -1.085     -0.010      0.004      0.137
 H131 N13 #13    C11   28   10    3    0     119.192     -1.085     -0.006      0.001      0.066
 C11  N13 #13    H132   3   10   28    0     121.281      1.004     -0.010     -0.003      0.137
 H132 N13 #13    C11   28   10    3    0     121.281      1.004      0.004      0.001      0.066
 H131 N13 #13    H132  28   10   28    0     119.526      3.896     -0.006     -0.005      0.081
 H132 N13 #13    H131  28   10   28    0     119.526      3.896      0.004      0.003      0.081
 N1   C18 #15    H181  40    1    5    0     111.345      1.475      0.014      0.017      0.335
 H181 C18 #15    N1     5    1   40    0     111.345      1.475      0.002      0.000      0.023
 N1   C18 #15    H182  40    1    5    0     110.371      0.501      0.014      0.006      0.335
 H182 C18 #15    N1     5    1   40    0     110.371      0.501      0.002      0.000      0.023
 N1   C18 #15    H183  40    1    5    0     110.712      0.842      0.014      0.010      0.335
 H183 C18 #15    N1     5    1   40    0     110.712      0.842      0.003      0.000      0.023
 H181 C18 #15    H182   5    1    5    0     108.486     -0.350      0.002      0.000      0.115
 H182 C18 #15    H181   5    1    5    0     108.486     -0.350      0.002      0.000      0.115
 H181 C18 #15    H183   5    1    5    0     107.347     -1.489      0.002     -0.001      0.115
 H183 C18 #15    H181   5    1    5    0     107.347     -1.489      0.003     -0.001      0.115
 H182 C18 #15    H183   5    1    5    0     108.471     -0.365      0.002      0.000      0.115
 H183 C18 #15    H182   5    1    5    0     108.471     -0.365      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4161


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C9_  C18 #15        2 40  1  1        13.593      -0.020     -0.005
 C2   N1   C18  C9_ #10        2 40  1  1       -13.760      -0.021     -0.005
 C9_  N1   C18  C2 #2          1 40  1  2        13.141      -0.019     -0.005
 N1   C2   C3   H2 #16        40  2  2  5         0.404       0.000      0.012
 N1   C2   H2   C3 #3         40  2  5  2        -0.365       0.000      0.012
 C3   C2   H2   N1 #1          2  2  5 40         0.388       0.000      0.012
 C2   C3   C4   C11 #11        2  2  3  3         0.917       0.000      0.020
 C2   C3   C11  C4 #4          2  2  3  3        -0.930       0.000      0.020
 C4   C3   C11  C2 #2          3  2  3  2         0.997       0.000      0.020
 C3   C4   N5   O17 #14        2  3 10  7         1.016       0.003      0.116
 C3   C4   O17  N5 #5          2  3  7 10        -1.038       0.003      0.116
 N5   C4   O17  C3 #3         10  3  7  2         1.064       0.003      0.116
 C4   N5   C6   C9_ #10        3 10  1  1        25.178      -0.278     -0.020
 C4   N5   C9_  C6 #6          3 10  1  1       -26.245      -0.302     -0.020
 C6   N5   C9_  C4 #4          1 10  1  3        24.220      -0.257     -0.020
 C3   C11  O12  N13 #13        2  3  7 10         0.212       0.000      0.116
 C3   C11  N13  O12 #12        2  3 10  7        -0.199       0.000      0.116
 O12  C11  N13  C3 #3          7  3 10  2         0.206       0.000      0.116
 C11  N13  H131 H132 #27       3 10 28 28        -0.270       0.000     -0.019
 C11  N13  H132 H131 #26       3 10 28 28         0.276       0.000     -0.019
 H131 N13  H132 C11 #11       28 10 28  3        -0.271       0.000     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8873


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4       40   2   2   3     0      -1.721     0.011   0.000  12.000   0.000
 N1   C2 #2      C3 #3      C11      40   2   2   3     0     179.321     0.002   0.000  12.000   0.000
 N1   C9_ #10    N5 #5      C4       40   1  10   3     0     -34.273     0.389   0.000   0.000   1.000
 N1   C9_ #10    N5 #5      C6       40   1  10   1     0     174.602     0.006   0.000   0.000   0.300
 N1   C9_ #10    C9 #9      C8       40   1   1   1     0     178.043     0.001   0.000   0.000   0.300
 N1   C9_ #10    C9 #9      H91      40   1   1   5     0      57.392     0.001   0.000   0.000   0.300
 N1   C9_ #10    C9 #9      H92      40   1   1   5     0     -60.632     0.000   0.000   0.000   0.300
 C2   N1 #1      C9_ #10    N5        2  40   1  10     0      29.922     0.126   0.000   0.000   0.250
 C2   N1 #1      C9_ #10    C9        2  40   1   1     0     -92.145     0.139   0.000   0.000   0.250
 C2   N1 #1      C9_ #10    H92_      2  40   1   5     0     146.558     0.147   0.000   0.000   0.250
 C2   N1 #1      C18 #15    H181      2  40   1   5     0    -163.297     0.045   0.000   0.000   0.250
 C2   N1 #1      C18 #15    H182      2  40   1   5     0      76.156     0.042   0.000   0.000   0.250
 C2   N1 #1      C18 #15    H183      2  40   1   5     0     -43.958     0.042   0.000   0.000   0.250
 C2   C3 #3      C4 #4      N5        2   2   3  10     1      -1.808     0.476   0.095   1.583   0.380
 C2   C3 #3      C4 #4      O17       2   2   3   7     1     179.365     0.000   0.362   1.978   0.000
 C2   C3 #3      C11 #11    O12       2   2   3   7     1      -1.588     0.363   0.362   1.978   0.000
 C2   C3 #3      C11 #11    N13       2   2   3  10     1     178.649     0.001   0.095   1.583   0.380
 C3   C2 #2      N1 #1      C9_       2   2  40   1     0     -13.865     0.212   0.000   3.700   0.000
 C3   C2 #2      N1 #1      C18       2   2  40   1     0    -177.895     0.005   0.000   3.700   0.000
 C3   C4 #4      N5 #5      C6        2   3  10   1     2     171.416     0.134   0.000   6.000   0.000
 C3   C4 #4      N5 #5      C9_       2   3  10   1     2      21.467     0.804   0.000   6.000   0.000
 C3   C11 #11    N13 #13    H131      2   3  10  28     2    -179.816     0.000  -0.287   7.142   0.120
 C3   C11 #11    N13 #13    H132      2   3  10  28     2      -0.132    -0.167  -0.287   7.142   0.120
 C4   C3 #3      C2 #2      H2        3   2   2   5     0     177.808     0.018   0.000  12.000   0.000
 C4   C3 #3      C11 #11    O12       3   2   3   7     1     179.545     0.000   0.000   2.500   0.000
 C4   C3 #3      C11 #11    N13       3   2   3  10     1      -0.217     0.000   0.000   2.500   0.000
 C4   N5 #5      C6 #6      C7        3  10   1   1     0     -91.523     0.705  -1.027   0.694   0.948
 C4   N5 #5      C6 #6      H61       3  10   1   5     0      30.478    -1.593  -2.099   1.363   0.021
 C4   N5 #5      C6 #6      H62       3  10   1   5     0     147.876     0.236  -2.099   1.363   0.021
 C4   N5 #5      C9_ #10    C9        3  10   1   1     0      89.309     0.631  -1.027   0.694   0.948
 C4   N5 #5      C9_ #10    H92_      3  10   1   5     0    -152.218     0.184  -2.099   1.363   0.021
 N5   C4 #4      C3 #3      C11      10   3   2   3     1     177.075     0.007   0.000   2.500   0.000
 N5   C6 #6      C7 #7      C8       10   1   1   1     0     -53.629     0.008   0.000   0.000   0.300
 N5   C6 #6      C7 #7      H71      10   1   1   5     0      66.769     0.013   0.000   0.000   0.427
 N5   C6 #6      C7 #7      H72      10   1   1   5     0    -175.627     0.006   0.000   0.000   0.427
 N5   C9_ #10    N1 #1      C18      10   1  40   1     0    -165.325     0.035   0.000   0.000   0.250
 N5   C9_ #10    C9 #9      C8       10   1   1   1     0      55.538     0.004   0.000   0.000   0.300
 N5   C9_ #10    C9 #9      H91      10   1   1   5     0     -65.113     0.008   0.000   0.000   0.427
 N5   C9_ #10    C9 #9      H92      10   1   1   5     0     176.863     0.003   0.000   0.000   0.427
 C6   N5 #5      C4 #4      O17       1  10   3   7     0      -9.787    -0.272  -0.319   6.294  -0.147
 C6   N5 #5      C9_ #10    C9        1  10   1   1     0     -61.817     0.001   0.000   0.000   0.300
 C6   N5 #5      C9_ #10    H92_      1  10   1   5     0      56.656     0.006   0.000   0.000   0.779
 C6   C7 #7      C8 #8      C9        1   1   1   1     0      50.791     0.512   0.103   0.681   0.332
 C6   C7 #7      C8 #8      H81       1   1   1   5     0     173.026     0.002   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      H82       1   1   1   5     0     -69.998    -0.110   0.639  -0.630   0.264
 C7   C6 #6      N5 #5      C9_       1   1  10   1     0      60.794     0.000   0.000   0.000   0.300
 C7   C8 #8      C9 #9      C9_       1   1   1   1     0     -51.578     0.517   0.103   0.681   0.332
 C7   C8 #8      C9 #9      H91       1   1   1   5     0      69.881    -0.109   0.639  -0.630   0.264
 C7   C8 #8      C9 #9      H92       1   1   1   5     0    -173.678     0.001   0.639  -0.630   0.264
 C8   C7 #7      C6 #6      H61       1   1   1   5     0    -176.068     0.001   0.639  -0.630   0.264
 C8   C7 #7      C6 #6      H62       1   1   1   5     0      65.449    -0.064   0.639  -0.630   0.264
 C8   C9 #9      C9_ #10    H92_      1   1   1   5     0     -61.115    -0.009   0.639  -0.630   0.264
 C9   C8 #8      C7 #7      H71       1   1   1   5     0     -69.972    -0.110   0.639  -0.630   0.264
 C9   C8 #8      C7 #7      H72       1   1   1   5     0     172.829     0.002   0.639  -0.630   0.264
 C9   C9_ #10    N1 #1      C18       1   1  40   1     0      72.609     0.026   0.000   0.000   0.250
 C9_  N1 #1      C2 #2      H2        1  40   2   5     0     166.579     0.199   0.000   3.700   0.000
 C9_  N1 #1      C18 #15    H181      1  40   1   5     0      32.138     0.111   0.000   0.000   0.250
 C9_  N1 #1      C18 #15    H182      1  40   1   5     0     -88.409     0.115   0.000   0.000   0.250
 C9_  N1 #1      C18 #15    H183      1  40   1   5     0     151.478     0.115   0.000   0.000   0.250
 C9_  N5 #5      C4 #4      O17       1  10   3   7     0    -159.735     0.708  -0.319   6.294  -0.147
 C9_  N5 #5      C6 #6      H61       1  10   1   5     0    -177.205     0.004   0.000   0.000   0.779
 C9_  N5 #5      C6 #6      H62       1  10   1   5     0     -59.807     0.000   0.000   0.000   0.779
 C9_  C9 #9      C8 #8      H81       1   1   1   5     0    -173.819     0.001   0.639  -0.630   0.264
 C9_  C9 #9      C8 #8      H82       1   1   1   5     0      69.217    -0.103   0.639  -0.630   0.264
 C11  C3 #3      C2 #2      H2        3   2   2   5     0      -1.150     0.005   0.000  12.000   0.000
 C11  C3 #3      C4 #4      O17       3   2   3   7     1      -1.752     0.002   0.000   2.500   0.000
 O12  C11 #11    N13 #13    H131      7   3  10  28     0       0.414     0.981   1.435   4.975  -0.454
 O12  C11 #11    N13 #13    H132      7   3  10  28     0    -179.902     0.000   1.435   4.975  -0.454
 C18  N1 #1      C2 #2      H2        1  40   2   5     0       2.549     0.007   0.000   3.700   0.000
 C18  N1 #1      C9_ #10    H92_      1  40   1   5     0     -48.689     0.021   0.000   0.000   0.250
 H61  C6 #6      C7 #7      H71       5   1   1   5     0     -55.671    -0.719   0.284  -1.386   0.314
 H61  C6 #6      C7 #7      H72       5   1   1   5     0      61.934    -0.870   0.284  -1.386   0.314
 H62  C6 #6      C7 #7      H71       5   1   1   5     0    -174.153    -0.006   0.284  -1.386   0.314
 H62  C6 #6      C7 #7      H72       5   1   1   5     0     -56.548    -0.742   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H81       5   1   1   5     0      52.263    -0.625   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H82       5   1   1   5     0     169.239    -0.022   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H81       5   1   1   5     0     -64.936    -0.930   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H82       5   1   1   5     0      52.040    -0.619   0.284  -1.386   0.314
 H81  C8 #8      C9 #9      H91       5   1   1   5     0     -52.359    -0.628   0.284  -1.386   0.314
 H81  C8 #8      C9 #9      H92       5   1   1   5     0      64.081    -0.914   0.284  -1.386   0.314
 H82  C8 #8      C9 #9      H91       5   1   1   5     0    -169.323    -0.021   0.284  -1.386   0.314
 H82  C8 #8      C9 #9      H92       5   1   1   5     0     -52.883    -0.643   0.284  -1.386   0.314
 H91  C9 #9      C9_ #10    H92_      5   1   1   5     0     178.235    -0.001   0.284  -1.386   0.314
 H92  C9 #9      C9_ #10    H92_      5   1   1   5     0      60.210    -0.831   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.9633


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -63.939    27.504    61.493   -33.989   -93.091     1.649

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.799    2.087    3.353   -1.267  -45.113  3.938  0.070 
 N5 #5      C2 #2       2.738    3.490    5.198   -1.708    2.949  4.055  0.068 
 C6 #6      N1 #1       3.706   -0.060    0.139   -0.200  -16.679  3.914  0.070 
 C6 #6      C2 #2       4.184   -0.065    0.047   -0.112   -1.177  4.075  0.067 
 C6 #6      C3 #3       3.793   -0.048    0.164   -0.212    0.560  4.075  0.067 
 C7 #7      N1 #1       4.275   -0.056    0.022   -0.078    0.000  3.914  0.070 
 C7 #7      C3 #3       4.470   -0.053    0.020   -0.073    0.000  4.075  0.067 
 C7 #7      C4 #4       3.253    0.246    0.733   -0.487    0.000  3.961  0.068 
 C8 #8      N1 #1       3.824   -0.069    0.094   -0.163    0.000  3.914  0.070 
 C8 #8      C2 #2       4.635   -0.045    0.012   -0.057    0.000  4.075  0.067 
 C8 #8      C4 #4       3.865   -0.066    0.093   -0.159    0.000  3.961  0.068 
 C8 #8      N5 #5       2.872    1.440    2.476   -1.036    0.000  3.914  0.070 
 C9 #9      C2 #2       3.319    0.286    0.790   -0.505    0.000  4.075  0.067 
 C9 #9      C3 #3       3.684   -0.022    0.234   -0.257    0.000  4.075  0.067 
 C9 #9      C4 #4       3.277    0.211    0.676   -0.465    0.000  3.961  0.068 
 C9 #9      C6 #6       2.925    1.197    2.126   -0.929    0.000  3.938  0.068 
 C9_ #10    C3 #3       2.890    2.034    3.258   -1.224    1.632  4.075  0.067 
 C9_ #10    C7 #7       2.920    1.223    2.162   -0.939    0.000  3.938  0.068 
 C11 #11    N1 #1       3.741   -0.061    0.134   -0.195  -33.903  3.938  0.070 
 C11 #11    N5 #5       3.863   -0.069    0.089   -0.158  -25.871  3.938  0.070 
 C11 #11    C9_ #10     4.370   -0.052    0.019   -0.071   30.951  3.961  0.068 
 O12 #12    N1 #1       4.180   -0.050    0.015   -0.065   37.504  3.717  0.070 
 O12 #12    C2 #2       2.801    1.696    2.758   -1.062    2.490  3.916  0.061 
 O12 #12    C4 #4       3.756   -0.066    0.070   -0.136  -22.959  3.776  0.066 
 N13 #13    C2 #2       3.631   -0.010    0.268   -0.279    2.706  4.055  0.068 
 N13 #13    C4 #4       2.943    1.137    2.055   -0.918  -40.978  3.938  0.070 
 N13 #13    N5 #5       4.326   -0.054    0.018   -0.072   40.079  3.890  0.072 
 O17 #14    N1 #1       4.032   -0.058    0.024   -0.082   38.867  3.717  0.070 
 O17 #14    C2 #2       3.528   -0.017    0.223   -0.240    1.984  3.916  0.061 
 O17 #14    C6 #6       2.752    1.353    2.333   -0.980  -15.205  3.747  0.067 
 O17 #14    C7 #7       3.488   -0.049    0.164   -0.212    0.000  3.747  0.067 
 O17 #14    C9 #9       4.204   -0.048    0.015   -0.062    0.000  3.747  0.067 
 O17 #14    C9_ #10     3.601   -0.062    0.110   -0.173  -26.022  3.747  0.067 
 O17 #14    C11 #11     2.957    0.552    1.192   -0.640  -29.059  3.776  0.066 
 O17 #14    N13 #13     2.665    1.890    3.090   -1.200   55.770  3.717  0.070 
 C18 #15    C3 #3       3.731   -0.036    0.201   -0.236    0.700  4.075  0.067 
 C18 #15    C4 #4       4.258   -0.058    0.027   -0.084   17.515  3.961  0.068 
 C18 #15    N5 #5       3.719   -0.062    0.133   -0.195  -16.101  3.914  0.070 
 C18 #15    C8 #8       4.524   -0.043    0.011   -0.054    0.000  3.938  0.068 
 C18 #15    C9 #9       3.137    0.434    1.028   -0.594    0.000  3.938  0.068 
 H2 #16     C4 #4       3.423   -0.023    0.058   -0.081    6.623  3.633  0.027 
 H2 #16     N5 #5       3.823   -0.026    0.012   -0.037   -8.491  3.563  0.030 
 H2 #16     C9_ #10     3.401   -0.024    0.057   -0.081    7.245  3.599  0.028 
 H2 #16     C11 #11     2.635    0.651    1.089   -0.438    8.567  3.633  0.027 
 H2 #16     O12 #12     2.493    0.471    0.898   -0.428  -11.164  3.280  0.036 
 H2 #16     C18 #15     2.603    0.686    1.142   -0.456    5.197  3.599  0.028 
 H61 #17    C3 #3       4.053   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H61 #17    C4 #4       2.577    0.841    1.346   -0.505    0.000  3.633  0.027 
 H61 #17    C8 #8       3.477   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H61 #17    C9_ #10     3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H61 #17    O17 #14     2.393    0.799    1.355   -0.556    0.000  3.280  0.036 
 H62 #18    C4 #4       3.280   -0.009    0.098   -0.107    0.000  3.633  0.027 
 H62 #18    C8 #8       2.823    0.230    0.501   -0.271    0.000  3.599  0.028 
 H62 #18    C9 #9       3.314   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H62 #18    C9_ #10     2.669    0.504    0.893   -0.388    0.000  3.599  0.028 
 H71 #19    C4 #4       3.084    0.045    0.204   -0.159    0.000  3.633  0.027 
 H71 #19    N5 #5       2.747    0.317    0.638   -0.321    0.000  3.563  0.030 
 H71 #19    C9 #9       2.853    0.194    0.447   -0.253    0.000  3.599  0.028 
 H71 #19    C9_ #10     3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H71 #19    O17 #14     3.097   -0.031    0.075   -0.105    0.000  3.280  0.036 
 H71 #19    H61 #17     2.470    0.060    0.203   -0.143    0.000  2.970  0.022 
 H71 #19    H62 #18     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H72 #20    N5 #5       3.392   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H72 #20    C9 #9       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H72 #20    C9_ #10     3.891   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H72 #20    H61 #17     2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H72 #20    H62 #18     2.487    0.050    0.187   -0.137    0.000  2.970  0.022 
 H81 #21    N5 #5       3.841   -0.025    0.011   -0.036    0.000  3.563  0.030 
 H81 #21    C6 #6       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H81 #21    C9_ #10     3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H81 #21    H71 #19     2.437    0.080    0.236   -0.156    0.000  2.970  0.022 
 H81 #21    H72 #20     2.532    0.031    0.152   -0.122    0.000  2.970  0.022 
 H82 #22    N5 #5       3.337   -0.023    0.068   -0.091    0.000  3.563  0.030 
 H82 #22    C6 #6       2.842    0.207    0.467   -0.260    0.000  3.599  0.028 
 H82 #22    C9_ #10     2.827    0.226    0.495   -0.269    0.000  3.599  0.028 
 H82 #22    H62 #18     2.700   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H82 #22    H71 #19     3.052   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H82 #22    H72 #20     2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H91 #23    N1 #1       2.731    0.344    0.677   -0.333    0.000  3.563  0.030 
 H91 #23    C2 #2       3.128    0.082    0.254   -0.172    0.000  3.793  0.025 
 H91 #23    C3 #3       3.322    0.010    0.126   -0.116    0.000  3.793  0.025 
 H91 #23    C4 #4       3.109    0.034    0.186   -0.151    0.000  3.633  0.027 
 H91 #23    N5 #5       2.743    0.324    0.648   -0.324    0.000  3.563  0.030 
 H91 #23    C6 #6       3.369   -0.022    0.065   -0.086    0.000  3.599  0.028 
 H91 #23    C7 #7       2.855    0.192    0.444   -0.252    0.000  3.599  0.028 
 H91 #23    C18 #15     3.517   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H91 #23    H71 #19     2.732   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H91 #23    H81 #21     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H91 #23    H82 #22     3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H92 #24    N1 #1       2.760    0.296    0.608   -0.312    0.000  3.563  0.030 
 H92 #24    C2 #2       3.769   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H92 #24    N5 #5       3.396   -0.027    0.055   -0.081    0.000  3.563  0.030 
 H92 #24    C7 #7       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H92 #24    C18 #15     2.868    0.178    0.423   -0.245    0.000  3.599  0.028 
 H92 #24    H81 #21     2.521    0.035    0.161   -0.125    0.000  2.970  0.022 
 H92 #24    H82 #22     2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H92_ #25   C2 #2       3.294    0.017    0.140   -0.123    0.000  3.793  0.025 
 H92_ #25   C3 #3       3.813   -0.025    0.023   -0.047    0.000  3.793  0.025 
 H92_ #25   C4 #4       3.312   -0.013    0.088   -0.100    0.000  3.633  0.027 
 H92_ #25   C6 #6       2.624    0.624    1.057   -0.433    0.000  3.599  0.028 
 H92_ #25   C7 #7       3.245   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H92_ #25   C8 #8       2.767    0.312    0.621   -0.309    0.000  3.599  0.028 
 H92_ #25   C18 #15     2.658    0.532    0.931   -0.399    0.000  3.599  0.028 
 H92_ #25   H62 #18     2.382    0.123    0.304   -0.181    0.000  2.970  0.022 
 H92_ #25   H82 #22     2.627    0.003    0.099   -0.096    0.000  2.970  0.022 
 H92_ #25   H91 #23     3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H92_ #25   H92 #24     2.514    0.038    0.165   -0.127    0.000  2.970  0.022 
 H131 #26   C3 #3       3.350   -0.031    0.038   -0.069    0.781  3.403  0.031 
 H131 #26   O12 #12     2.478   -0.019    0.016   -0.035  -20.777  2.443  0.019 
 H132 #27   C3 #3       2.593    0.395    0.760   -0.365    1.004  3.403  0.031 
 H132 #27   C4 #4       2.548    0.339    0.688   -0.349   29.111  3.299  0.033 
 H132 #27   O17 #14     1.893    0.188    0.387   -0.199  -36.048  2.443  0.019 
 H181 #28   C2 #2       3.373    0.000    0.106   -0.106    0.000  3.793  0.025 
 H181 #28   C9 #9       3.261   -0.011    0.096   -0.107    0.000  3.599  0.028 
 H181 #28   C9_ #10     2.606    0.676    1.128   -0.452    0.000  3.599  0.028 
 H181 #28   H92 #24     2.858   -0.020    0.035   -0.056    0.000  2.970  0.022 
 H181 #28   H92_ #25    2.327    0.180    0.390   -0.210    0.000  2.970  0.022 
 H182 #29   C2 #2       2.901    0.294    0.573   -0.279    0.000  3.793  0.025 
 H182 #29   C9 #9       3.106    0.025    0.172   -0.146    0.000  3.599  0.028 
 H182 #29   C9_ #10     2.982    0.084    0.275   -0.191    0.000  3.599  0.028 
 H182 #29   H2 #16      2.870   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H182 #29   H92 #24     2.589    0.012    0.118   -0.106    0.000  2.970  0.022 
 H183 #30   C2 #2       2.698    0.727    1.170   -0.443    0.000  3.793  0.025 
 H183 #30   C3 #3       4.006   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H183 #30   C9_ #10     3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H183 #30   H2 #16      2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DECRIM

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND          10           9
  EXOCYCLIC MULT BOND           5           6
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    N1 #2        81    N3 #3        55    C1 #4        80
 C2 #5        63    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       64    C8 #11        1    C10 #12       1
 C11 #13       1    H3 #14        5    H4 #15        5    H5 #16        5
 H101 #17      5    H102 #18      5    H112 #19      5    H1 #20        5
 H2 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   N1 #2       NIM+   N3 #3       NCN+   C1 #4       CIM+
 C2 #5       C5A    C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      C5B    C8 #11      CR     C10 #12     CR  
 C11 #13     CR     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H101 #17    HC     H102 #18    HC     H112 #19    HC     H1 #20      HC  
 H2 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.333    N1 #2     -0.747    N3 #3     -0.811    C1 #4      0.925
 C2 #5      0.140    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    C7 #10     0.333    C8 #11     0.514    C10 #12    0.489
 C11 #13    0.489    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H101 #17   0.000    H102 #18   0.000    H112 #19   0.000    H1 #20     0.150
 H2 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.500    N3 #3      0.500    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C10 #12    0.000
 C11 #13    0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H101 #17   0.000    H102 #18   0.000    H112 #19   0.000    H1 #20     0.000
 H2 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -36.93866
 
 Bond Stretching          1.49721
 Angle Bending            5.76794
 Out-of-Plane Bending     0.03343
 Stretch-Bend            -0.26826
 Bond Torsion
     Rotatable Bonds      0.69688
     Ring Bonds           0.25543
     Total Torsion        0.95231
 Nonbonded
     vdW Repulsion       45.54294
     vdW Attraction     -24.12297
     Net vdW             21.41997
 Electrostatic          -66.34126
 
     RMS gradient =  1.48E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4         59   80     0      1.344    1.332    0.012     0.073     7.064
 O1 #1      C2 #5         59   63     0      1.364    1.360    0.004     0.007     5.787
 N1 #2      C1 #4         81   80     0      1.340    1.335    0.005     0.016     8.237
 N1 #2      C7 #10        81   64     0      1.383    1.381    0.002     0.002     5.824
 N1 #2      C8 #11        81    1     0      1.442    1.441    0.001     0.001     4.512
 N3 #3      C1 #4         55   80     0      1.332    1.324    0.008     0.031     7.500
 N3 #3      C10 #12       55    1     0      1.461    1.454    0.007     0.017     4.646
 N3 #3      C11 #13       55    1     0      1.477    1.454    0.023     0.164     4.646
 C2 #5      C3 #6         63   37     0      1.387    1.372    0.015     0.101     6.095
 C2 #5      C7 #10        63   64     0      1.381    1.377    0.004     0.007     7.118
 C3 #6      C4 #7         37   37     0      1.400    1.374    0.026     0.259     5.573
 C3 #6      H3 #14        37    5     0      1.084    1.084    0.000     0.000     5.306
 C4 #7      C5 #8         37   37     0      1.402    1.374    0.028     0.305     5.573
 C4 #7      H4 #15        37    5     0      1.091    1.084    0.007     0.016     5.306
 C5 #8      C6 #9         37   37     0      1.405    1.374    0.031     0.359     5.573
 C5 #8      H5 #16        37    5     0      1.090    1.084    0.006     0.015     5.306
 C6 #9      C7 #10        37   64     0      1.396    1.379    0.017     0.123     6.161
 C6 #9      H1 #20        37    5     0      1.084    1.084    0.000     0.000     5.306
 C8 #11     H8 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #11     H9 #25         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #11     H10 #26        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #12    H101 #17       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #12    H102 #18       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #12    H2 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #13    H112 #19       1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H6 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H7 #23         1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.4972


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2    80   59   63    0     106.950    105.341      1.609      0.090      1.599
 C1   N1 #2      C7    80   81   64    0     106.981    113.176     -6.195      1.003      1.143
 C1   N1 #2      C8    80   81    1    0     130.593    126.324      4.269      0.347      0.895
 C7   N1 #2      C8    64   81    1    0     122.382    119.970      2.412      0.123      0.978
 C1   N3 #3      C10   80   55    1    0     123.668    121.082      2.586      0.140      0.972
 C1   N3 #3      C11   80   55    1    0     118.549    121.082     -2.533      0.139      0.972
 C10  N3 #3      C11    1   55    1    0     117.604    119.946     -2.342      0.116      0.951
 O1   C1 #4      N1    59   80   81    0     110.814    112.030     -1.216      0.047      1.439
 O1   C1 #4      N3    59   80   55    0     117.837    120.263     -2.426      0.165      1.254
 N1   C1 #4      N3    81   80   55    0     131.345    127.612      3.733      0.295      0.991
 O1   C2 #5      C3    59   63   37    0     127.251    124.836      2.415      0.131      1.041
 O1   C2 #5      C7    59   63   64    0     108.263    110.108     -1.845      0.078      1.035
 C3   C2 #5      C7    37   63   64    0     124.485    122.881      1.604      0.038      0.679
 C2   C3 #6      C4    63   37   37    0     115.376    111.243      4.133      0.174      0.478
 C2   C3 #6      H3    63   37    5    0     122.421    121.238      1.183      0.021      0.702
 C4   C3 #6      H3    37   37    5    0     122.204    120.571      1.633      0.033      0.563
 C3   C4 #7      C5    37   37   37    0     121.509    119.977      1.532      0.034      0.669
 C3   C4 #7      H4    37   37    5    0     119.247    120.571     -1.324      0.022      0.563
 C5   C4 #7      H4    37   37    5    0     119.244    120.571     -1.327      0.022      0.563
 C4   C5 #8      C6    37   37   37    0     121.463    119.977      1.486      0.032      0.669
 C4   C5 #8      H5    37   37    5    0     119.112    120.571     -1.459      0.027      0.563
 C6   C5 #8      H5    37   37    5    0     119.424    120.571     -1.147      0.016      0.563
 C5   C6 #9      C7    37   37   64    0     117.046    112.567      4.479      0.180      0.423
 C5   C6 #9      H1    37   37    5    0     119.864    120.571     -0.707      0.006      0.563
 C7   C6 #9      H1    64   37    5    0     123.089    121.446      1.643      0.031      0.523
 N1   C7 #10     C2    81   64   63    0     106.878    110.895     -4.017      0.423      1.164
 N1   C7 #10     C6    81   64   37    0     133.000    124.856      8.144      1.258      0.917
 C2   C7 #10     C6    63   64   37    0     120.120    117.966      2.154      0.091      0.906
 N1   C8 #11     H8    81    1    5    0     111.633    107.870      3.763      0.218      0.721
 N1   C8 #11     H9    81    1    5    0     109.651    107.870      1.781      0.050      0.721
 N1   C8 #11     H10   81    1    5    0     109.223    107.870      1.353      0.029      0.721
 H8   C8 #11     H9     5    1    5    0     107.111    108.836     -1.725      0.034      0.516
 H8   C8 #11     H10    5    1    5    0     109.089    108.836      0.253      0.001      0.516
 H9   C8 #11     H10    5    1    5    0     110.111    108.836      1.275      0.018      0.516
 N3   C10 #12    H101  55    1    5    0     110.476    108.507      1.969      0.072      0.861
 N3   C10 #12    H102  55    1    5    0     109.496    108.507      0.989      0.018      0.861
 N3   C10 #12    H2    55    1    5    0     110.166    108.507      1.659      0.051      0.861
 H101 C10 #12    H102   5    1    5    0     108.645    108.836     -0.191      0.000      0.516
 H101 C10 #12    H2     5    1    5    0     107.409    108.836     -1.427      0.023      0.516
 H102 C10 #12    H2     5    1    5    0     110.618    108.836      1.782      0.035      0.516
 N3   C11 #13    H112  55    1    5    0     109.223    108.507      0.716      0.010      0.861
 N3   C11 #13    H6    55    1    5    0     110.367    108.507      1.860      0.064      0.861
 N3   C11 #13    H7    55    1    5    0     109.842    108.507      1.335      0.033      0.861
 H112 C11 #13    H6     5    1    5    0     109.264    108.836      0.428      0.002      0.516
 H112 C11 #13    H7     5    1    5    0     110.152    108.836      1.316      0.019      0.516
 H6   C11 #13    H7     5    1    5    0     107.977    108.836     -0.859      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.7679


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2    80   59   63    0     106.950      1.609      0.012      0.015      0.300
 C2   O1 #1      C1    63   59   80    0     106.950      1.609      0.004      0.005      0.300
 C1   N1 #2      C7    80   81   64    0     106.981     -6.195      0.005     -0.025      0.300
 C7   N1 #2      C1    64   81   80    0     106.981     -6.195      0.002     -0.009      0.300
 C1   N1 #2      C8    80   81    1    0     130.593      4.269      0.005      0.017      0.300
 C8   N1 #2      C1     1   81   80    0     130.593      4.269      0.001      0.004      0.300
 C7   N1 #2      C8    64   81    1    0     122.382      2.412      0.002      0.004      0.300
 C8   N1 #2      C7     1   81   64    0     122.382      2.412      0.001      0.002      0.300
 C1   N3 #3      C10   80   55    1    0     123.668      2.586      0.008      0.015      0.300
 C10  N3 #3      C1     1   55   80    0     123.668      2.586      0.007      0.014      0.300
 C1   N3 #3      C11   80   55    1    0     118.549     -2.533      0.008     -0.015      0.300
 C11  N3 #3      C1     1   55   80    0     118.549     -2.533      0.023     -0.043      0.300
 C10  N3 #3      C11    1   55    1    0     117.604     -2.342      0.007     -0.013      0.300
 C11  N3 #3      C10    1   55    1    0     117.604     -2.342      0.023     -0.040      0.300
 O1   C1 #4      N1    59   80   81    0     110.814     -1.216      0.012     -0.011      0.300
 N1   C1 #4      O1    81   80   59    0     110.814     -1.216      0.005     -0.005      0.300
 O1   C1 #4      N3    59   80   55    0     117.837     -2.426      0.012     -0.022      0.300
 N3   C1 #4      O1    55   80   59    0     117.837     -2.426      0.008     -0.014      0.300
 N1   C1 #4      N3    81   80   55    0     131.345      3.733      0.005      0.015      0.300
 N3   C1 #4      N1    55   80   81    0     131.345      3.733      0.008      0.022      0.300
 O1   C2 #5      C3    59   63   37    0     127.251      2.415      0.004      0.007      0.300
 C3   C2 #5      O1    37   63   59    0     127.251      2.415      0.015      0.028      0.300
 O1   C2 #5      C7    59   63   64    0     108.263     -1.845      0.004     -0.016      0.852
 C7   C2 #5      O1    64   63   59    0     108.263     -1.845      0.004     -0.006      0.332
 C3   C2 #5      C7    37   63   64    0     124.485      1.604      0.015     -0.003     -0.045
 C7   C2 #5      C3    64   63   37    0     124.485      1.604      0.004      0.007      0.497
 C2   C3 #6      C4    63   37   37    0     115.376      4.133      0.015     -0.034     -0.215
 C4   C3 #6      C2    37   37   63    0     115.376      4.133      0.026     -0.047     -0.173
 C2   C3 #6      H3    63   37    5    0     122.421      1.183      0.015      0.020      0.434
 H3   C3 #6      C2     5   37   63    0     122.421      1.183      0.000      0.000      0.216
 C4   C3 #6      H3    37   37    5    0     122.204      1.633      0.026      0.027      0.250
 H3   C3 #6      C4     5   37   37    0     122.204      1.633      0.000      0.000      0.279
 C3   C4 #7      C5    37   37   37    0     121.509      1.532      0.026     -0.041     -0.411
 C5   C4 #7      C3    37   37   37    0     121.509      1.532      0.028     -0.045     -0.411
 C3   C4 #7      H4    37   37    5    0     119.247     -1.324      0.026     -0.022      0.250
 H4   C4 #7      C3     5   37   37    0     119.247     -1.324      0.007     -0.006      0.279
 C5   C4 #7      H4    37   37    5    0     119.244     -1.327      0.028     -0.024      0.250
 H4   C4 #7      C5     5   37   37    0     119.244     -1.327      0.007     -0.006      0.279
 C4   C5 #8      C6    37   37   37    0     121.463      1.486      0.028     -0.044     -0.411
 C6   C5 #8      C4    37   37   37    0     121.463      1.486      0.031     -0.047     -0.411
 C4   C5 #8      H5    37   37    5    0     119.112     -1.459      0.028     -0.026      0.250
 H5   C5 #8      C4     5   37   37    0     119.112     -1.459      0.006     -0.007      0.279
 C6   C5 #8      H5    37   37    5    0     119.424     -1.147      0.031     -0.022      0.250
 H5   C5 #8      C6     5   37   37    0     119.424     -1.147      0.006     -0.005      0.279
 C5   C6 #9      C7    37   37   64    0     117.046      4.479      0.031     -0.080     -0.229
 C7   C6 #9      C5    64   37   37    0     117.046      4.479      0.017     -0.044     -0.229
 C5   C6 #9      H1    37   37    5    0     119.864     -0.707      0.031     -0.014      0.250
 H1   C6 #9      C5     5   37   37    0     119.864     -0.707      0.000      0.000      0.279
 C7   C6 #9      H1    64   37    5    0     123.089      1.643      0.017      0.025      0.364
 H1   C6 #9      C7     5   37   64    0     123.089      1.643      0.000      0.000      0.167
 N1   C7 #10     C2    81   64   63    0     106.878     -4.017      0.002     -0.006      0.300
 C2   C7 #10     N1    63   64   81    0     106.878     -4.017      0.004     -0.011      0.300
 N1   C7 #10     C6    81   64   37    0     133.000      8.144      0.002      0.012      0.300
 C6   C7 #10     N1    37   64   81    0     133.000      8.144      0.017      0.104      0.300
 C2   C7 #10     C6    63   64   37    0     120.120      2.154      0.004      0.006      0.299
 C6   C7 #10     C2    37   64   63    0     120.120      2.154      0.017      0.005      0.059
 N1   C8 #11     H8    81    1    5    0     111.633      3.763      0.001      0.004      0.300
 H8   C8 #11     N1     5    1   81    0     111.633      3.763      0.000      0.000      0.100
 N1   C8 #11     H9    81    1    5    0     109.651      1.781      0.001      0.002      0.300
 H9   C8 #11     N1     5    1   81    0     109.651      1.781     -0.001      0.000      0.100
 N1   C8 #11     H10   81    1    5    0     109.223      1.353      0.001      0.001      0.300
 H10  C8 #11     N1     5    1   81    0     109.223      1.353      0.000      0.000      0.100
 H8   C8 #11     H9     5    1    5    0     107.111     -1.725      0.000      0.000      0.115
 H9   C8 #11     H8     5    1    5    0     107.111     -1.725     -0.001      0.000      0.115
 H8   C8 #11     H10    5    1    5    0     109.089      0.253      0.000      0.000      0.115
 H10  C8 #11     H8     5    1    5    0     109.089      0.253      0.000      0.000      0.115
 H9   C8 #11     H10    5    1    5    0     110.111      1.275     -0.001      0.000      0.115
 H10  C8 #11     H9     5    1    5    0     110.111      1.275      0.000      0.000      0.115
 N3   C10 #12    H101  55    1    5    0     110.476      1.969      0.007      0.014      0.397
 H101 C10 #12    N3     5    1   55    0     110.476      1.969      0.002      0.000      0.030
 N3   C10 #12    H102  55    1    5    0     109.496      0.989      0.007      0.007      0.397
 H102 C10 #12    N3     5    1   55    0     109.496      0.989      0.000      0.000      0.030
 N3   C10 #12    H2    55    1    5    0     110.166      1.659      0.007      0.012      0.397
 H2   C10 #12    N3     5    1   55    0     110.166      1.659      0.000      0.000      0.030
 H101 C10 #12    H102   5    1    5    0     108.645     -0.191      0.002      0.000      0.115
 H102 C10 #12    H101   5    1    5    0     108.645     -0.191      0.000      0.000      0.115
 H101 C10 #12    H2     5    1    5    0     107.409     -1.427      0.002     -0.001      0.115
 H2   C10 #12    H101   5    1    5    0     107.409     -1.427      0.000      0.000      0.115
 H102 C10 #12    H2     5    1    5    0     110.618      1.782      0.000      0.000      0.115
 H2   C10 #12    H102   5    1    5    0     110.618      1.782      0.000      0.000      0.115
 N3   C11 #13    H112  55    1    5    0     109.223      0.716      0.023      0.016      0.397
 H112 C11 #13    N3     5    1   55    0     109.223      0.716      0.001      0.000      0.030
 N3   C11 #13    H6    55    1    5    0     110.367      1.860      0.023      0.042      0.397
 H6   C11 #13    N3     5    1   55    0     110.367      1.860      0.001      0.000      0.030
 N3   C11 #13    H7    55    1    5    0     109.842      1.335      0.023      0.030      0.397
 H7   C11 #13    N3     5    1   55    0     109.842      1.335      0.001      0.000      0.030
 H112 C11 #13    H6     5    1    5    0     109.264      0.428      0.001      0.000      0.115
 H6   C11 #13    H112   5    1    5    0     109.264      0.428      0.001      0.000      0.115
 H112 C11 #13    H7     5    1    5    0     110.152      1.316      0.001      0.000      0.115
 H7   C11 #13    H112   5    1    5    0     110.152      1.316      0.001      0.001      0.115
 H6   C11 #13    H7     5    1    5    0     107.977     -0.859      0.001      0.000      0.115
 H7   C11 #13    H6     5    1    5    0     107.977     -0.859      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2683


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C7   C8 #11        80 81 64  1        -1.844       0.002      0.025
 C1   N1   C8   C7 #10        80 81  1 64         2.323       0.003      0.025
 C7   N1   C8   C1 #4         64 81  1 80        -2.089       0.002      0.025
 C1   N3   C10  C11 #13       80 55  1  1         4.383       0.008      0.020
 C1   N3   C11  C10 #12       80 55  1  1        -4.152       0.008      0.020
 C10  N3   C11  C1 #4          1 55  1 80         4.116       0.007      0.020
 O1   C1   N1   N3 #3         59 80 81 55         0.578       0.001      0.080
 O1   C1   N3   N1 #2         59 80 55 81        -0.611       0.001      0.080
 N1   C1   N3   O1 #1         81 80 55 59         0.720       0.001      0.080
 O1   C2   C3   C7 #10        59 63 37 64        -0.246       0.000      0.050
 O1   C2   C7   C3 #6         59 63 64 37         0.206       0.000      0.050
 C3   C2   C7   O1 #1         37 63 64 59        -0.238       0.000      0.050
 C2   C3   C4   H3 #14        63 37 37  5         0.000       0.000      0.008
 C2   C3   H3   C4 #7         63 37  5 37         0.000       0.000      0.008
 C4   C3   H3   C2 #5         37 37  5 63         0.000       0.000      0.008
 C3   C4   C5   H4 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #16        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H1 #20        37 37 64  5        -0.203       0.000      0.012
 C5   C6   H1   C7 #10        37 37  5 64         0.208       0.000      0.012
 C7   C6   H1   C5 #8         64 37  5 37        -0.215       0.000      0.012
 N1   C7   C2   C6 #9         81 64 63 37        -0.359       0.000      0.040
 N1   C7   C6   C2 #5         81 64 37 63         0.470       0.000      0.040
 C2   C7   C6   N1 #2         63 64 37 81        -0.397       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0334


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      N1 #2      C7       59  80  81  64     0      -3.465     0.015   0.000   4.000   0.000
 O1   C1 #4      N1 #2      C8       59  80  81   1     0     174.106     0.042   0.000   4.000   0.000
 O1   C1 #4      N3 #3      C10      59  80  55   1     0     166.396     0.266   0.000   4.800   0.000
 O1   C1 #4      N3 #3      C11      59  80  55   1     0      -8.613     0.108   0.000   4.800   0.000
 O1   C2 #5      C3 #6      C4       59  63  37  37     0     179.888     0.000   0.000   7.000   0.000
 O1   C2 #5      C3 #6      H3       59  63  37   5     0      -0.149     0.000   0.000   7.000   0.000
 O1   C2 #5      C7 #10     N1       59  63  64  81     0      -0.330     0.000   0.000   7.000   0.000
 O1   C2 #5      C7 #10     C6       59  63  64  37     0    -179.914     0.000   0.000   7.000   0.000
 N1   C1 #4      O1 #1      C2       81  80  59  63     0       3.261     0.012   0.000   3.600   0.000
 N1   C1 #4      N3 #3      C10      81  80  55   1     0     -12.790     0.235   0.000   4.800   0.000
 N1   C1 #4      N3 #3      C11      81  80  55   1     0     172.201     0.088   0.000   4.800   0.000
 N1   C7 #10     C2 #5      C3       81  64  63  37     0     179.420     0.001   0.000   7.000   0.000
 N1   C7 #10     C6 #9      C5       81  64  37  37     0    -179.445     0.001   0.000   7.000   0.000
 N1   C7 #10     C6 #9      H1       81  64  37   5     0       0.797     0.001   0.000   7.000   0.000
 N3   C1 #4      O1 #1      C2       55  80  59  63     0    -176.086     0.017   0.000   3.600   0.000
 N3   C1 #4      N1 #2      C7       55  80  81  64     0     175.765     0.022   0.000   4.000   0.000
 N3   C1 #4      N1 #2      C8       55  80  81   1     0      -6.664     0.054   0.000   4.000   0.000
 C1   O1 #1      C2 #5      C3       80  59  63  37     0     178.528     0.005   0.000   7.000   0.000
 C1   O1 #1      C2 #5      C7       80  59  63  64     0      -1.731     0.006   0.000   7.000   0.000
 C1   N1 #2      C7 #10     C2       80  81  64  63     0       2.269     0.009   0.000   6.000   0.000
 C1   N1 #2      C7 #10     C6       80  81  64  37     0    -178.222     0.006   0.000   6.000   0.000
 C1   N1 #2      C8 #11     H8       80  81   1   5     0    -157.121     0.000   0.000   0.000   0.000
 C1   N1 #2      C8 #11     H9       80  81   1   5     0     -38.585     0.000   0.000   0.000   0.000
 C1   N1 #2      C8 #11     H10      80  81   1   5     0      82.157     0.000   0.000   0.000   0.000
 C1   N3 #3      C10 #12    H101     80  55   1   5     0    -158.548     0.000   0.000   0.000   0.000
 C1   N3 #3      C10 #12    H102     80  55   1   5     0      81.834     0.000   0.000   0.000   0.000
 C1   N3 #3      C10 #12    H2       80  55   1   5     0     -40.035     0.000   0.000   0.000   0.000
 C1   N3 #3      C11 #13    H112     80  55   1   5     0      73.098     0.000   0.000   0.000   0.000
 C1   N3 #3      C11 #13    H6       80  55   1   5     0    -166.759     0.000   0.000   0.000   0.000
 C1   N3 #3      C11 #13    H7       80  55   1   5     0     -47.814     0.000   0.000   0.000   0.000
 C2   C3 #6      C4 #7      C5       63  37  37  37     0      -0.064     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H4       63  37  37   5     0     179.932     0.000   0.000   7.000   0.000
 C2   C7 #10     N1 #2      C8       63  64  81   1     0    -175.547     0.036   0.000   6.000   0.000
 C2   C7 #10     C6 #9      C5       63  64  37  37     0       0.012     0.000   0.000   7.000   0.000
 C2   C7 #10     C6 #9      H1       63  64  37   5     0    -179.746     0.000   0.000   7.000   0.000
 C3   C2 #5      C7 #10     C6       37  63  64  37     0      -0.165     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0      -0.076     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       37  37  37   5     0     179.955     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      C7       37  37  63  64     0       0.187     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  64     0       0.102     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H1       37  37  37   5     0     179.869     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H3       37  37  37   5     0     179.973     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H4       37  37  37   5     0     179.927     0.000   0.000   7.000   0.000
 C6   C7 #10     N1 #2      C8       37  64  81   1     0       3.962     0.029   0.000   6.000   0.000
 C7   N1 #2      C8 #11     H8       64  81   1   5     0      20.128     0.000   0.000   0.000   0.000
 C7   N1 #2      C8 #11     H9       64  81   1   5     0     138.664     0.000   0.000   0.000   0.000
 C7   N1 #2      C8 #11     H10      64  81   1   5     0    -100.594     0.000   0.000   0.000   0.000
 C7   C2 #5      C3 #6      H3       64  63  37   5     0    -179.851     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      H5       64  37  37   5     0    -179.929     0.000   0.000   7.000   0.000
 C10  N3 #3      C11 #13    H112      1  55   1   5     0    -102.216     0.000   0.000   0.000   0.000
 C10  N3 #3      C11 #13    H6        1  55   1   5     0      17.927     0.000   0.000   0.000   0.000
 C10  N3 #3      C11 #13    H7        1  55   1   5     0     136.872     0.000   0.000   0.000   0.000
 C11  N3 #3      C10 #12    H101      1  55   1   5     0      16.505     0.000   0.000   0.000   0.000
 C11  N3 #3      C10 #12    H102      1  55   1   5     0    -103.113     0.000   0.000   0.000   0.000
 C11  N3 #3      C10 #12    H2        1  55   1   5     0     135.018     0.000   0.000   0.000   0.000
 H3   C3 #6      C4 #7      H4        5  37  37   5     0      -0.031     0.000   0.000   7.000   0.000
 H4   C4 #7      C5 #8      H5        5  37  37   5     0      -0.041     0.000   0.000   7.000   0.000
 H5   C5 #8      C6 #9      H1        5  37  37   5     0      -0.163     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.9523


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -44.224    21.420    45.543   -24.123   -66.341     0.697

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N3 #3       3.427    0.062    0.399   -0.338   -8.134  3.975  0.064 
 C3 #6      N1 #2       3.561   -0.010    0.253   -0.263    7.729  3.975  0.064 
 C3 #6      C1 #4       3.528    0.041    0.368   -0.327   -9.657  4.055  0.066 
 C4 #7      O1 #1       3.666   -0.047    0.140   -0.187    3.348  3.916  0.061 
 C4 #7      N1 #2       4.124   -0.061    0.040   -0.101    8.915  3.975  0.064 
 C4 #7      C1 #4       4.488   -0.050    0.018   -0.068  -10.152  4.055  0.066 
 C5 #8      O1 #1       4.076   -0.057    0.036   -0.094    4.020  3.916  0.061 
 C5 #8      N1 #2       3.740   -0.053    0.139   -0.191    7.363  3.975  0.064 
 C5 #8      C1 #4       4.505   -0.049    0.017   -0.066  -10.115  4.055  0.066 
 C5 #8      C2 #5       2.728    4.976    7.134   -2.157   -1.883  4.193  0.068 
 C6 #9      O1 #1       3.544   -0.022    0.212   -0.234    3.462  3.916  0.061 
 C6 #9      C1 #4       3.569    0.018    0.321   -0.303   -9.550  4.055  0.066 
 C6 #9      C3 #6       2.867    3.067    4.641   -1.574    1.921  4.193  0.068 
 C7 #10     N3 #3       3.503    0.015    0.308   -0.293  -18.930  3.975  0.064 
 C7 #10     C4 #7       2.772    4.285    6.235   -1.950   -4.408  4.193  0.068 
 C8 #11     O1 #1       3.621   -0.064    0.103   -0.166  -11.612  3.747  0.067 
 C8 #11     N3 #3       3.162    0.208    0.673   -0.465  -32.321  3.819  0.068 
 C8 #11     C2 #5       3.602    0.010    0.308   -0.297    4.908  4.075  0.067 
 C8 #11     C5 #8       4.496   -0.051    0.018   -0.070   -5.631  4.075  0.067 
 C8 #11     C6 #9       3.115    0.801    1.560   -0.759   -6.068  4.075  0.067 
 C10 #12    O1 #1       3.657   -0.065    0.091   -0.156  -10.952  3.747  0.067 
 C10 #12    N1 #2       3.044    0.431    1.025   -0.594  -29.430  3.819  0.068 
 C10 #12    C2 #5       4.623   -0.045    0.013   -0.058    4.870  4.075  0.067 
 C10 #12    C7 #10      4.352   -0.058    0.028   -0.086   12.295  4.075  0.067 
 C10 #12    C8 #11      3.117    0.482    1.100   -0.618   26.384  3.938  0.068 
 C11 #13    O1 #1       2.674    1.901    3.079   -1.178  -14.905  3.747  0.067 
 C11 #13    N1 #2       3.718   -0.067    0.096   -0.163  -24.169  3.819  0.068 
 C11 #13    C2 #5       4.027   -0.066    0.077   -0.144    5.582  4.075  0.067 
 C11 #13    C7 #10      4.529   -0.050    0.017   -0.066   11.820  4.075  0.067 
 H3 #14     O1 #1       2.799    0.050    0.253   -0.203   -4.366  3.280  0.036 
 H3 #14     C5 #8       3.437   -0.009    0.084   -0.094   -1.607  3.793  0.025 
 H3 #14     C6 #9       3.951   -0.023    0.015   -0.038   -1.867  3.793  0.025 
 H3 #14     C7 #10      3.432   -0.009    0.086   -0.094    3.573  3.793  0.025 
 H4 #15     C2 #5       3.354    0.003    0.113   -0.109    1.536  3.793  0.025 
 H4 #15     C6 #9       3.427   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H4 #15     C7 #10      3.862   -0.024    0.019   -0.044    4.240  3.793  0.025 
 H4 #15     H3 #14      2.511    0.039    0.168   -0.129    2.188  2.970  0.022 
 H5 #16     C2 #5       3.818   -0.024    0.023   -0.047    1.803  3.793  0.025 
 H5 #16     C3 #6       3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H5 #16     C7 #10      3.383   -0.002    0.102   -0.104    3.624  3.793  0.025 
 H5 #16     H4 #15      2.466    0.062    0.207   -0.145    2.228  2.970  0.022 
 H101 #17   C1 #4       3.326   -0.022    0.068   -0.090    0.000  3.563  0.029 
 H101 #17   C11 #13     2.566    0.810    1.310   -0.500    0.000  3.599  0.028 
 H102 #18   N1 #2       3.267   -0.030    0.056   -0.087    0.000  3.409  0.033 
 H102 #18   C1 #4       2.922    0.107    0.316   -0.209    0.000  3.563  0.029 
 H102 #18   C8 #11      3.025    0.060    0.234   -0.174    0.000  3.599  0.028 
 H102 #18   C11 #13     3.112    0.023    0.168   -0.145    0.000  3.599  0.028 
 H112 #19   O1 #1       2.760    0.075    0.297   -0.222    0.000  3.280  0.036 
 H112 #19   C1 #4       2.802    0.228    0.501   -0.274    0.000  3.563  0.029 
 H112 #19   C10 #12     3.103    0.027    0.174   -0.147    0.000  3.599  0.028 
 H112 #19   H101 #17    3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H1 #20     N1 #2       2.933    0.034    0.208   -0.174   -9.355  3.409  0.033 
 H1 #20     C2 #5       3.407   -0.005    0.094   -0.099    1.513  3.793  0.025 
 H1 #20     C3 #6       3.951   -0.023    0.015   -0.038   -1.867  3.793  0.025 
 H1 #20     C4 #7       3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H1 #20     C8 #11      2.975    0.089    0.282   -0.193    8.464  3.599  0.028 
 H1 #20     H5 #16      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H2 #21     N1 #2       2.901    0.049    0.237   -0.187    0.000  3.409  0.033 
 H2 #21     C1 #4       2.679    0.434    0.798   -0.365    0.000  3.563  0.029 
 H2 #21     C8 #11      2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H2 #21     C11 #13     3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H6 #22     C1 #4       3.313   -0.021    0.072   -0.093    0.000  3.563  0.029 
 H6 #22     C10 #12     2.574    0.782    1.272   -0.490    0.000  3.599  0.028 
 H6 #22     H101 #17    2.235    0.320    0.592   -0.272    0.000  2.970  0.022 
 H6 #22     H102 #18    3.038   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H7 #23     O1 #1       2.547    0.346    0.719   -0.373    0.000  3.280  0.036 
 H7 #23     C1 #4       2.643    0.517    0.915   -0.398    0.000  3.563  0.029 
 H7 #23     C2 #5       3.851   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H7 #23     C10 #12     3.326   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H8 #24     C1 #4       3.370   -0.025    0.058   -0.083    0.000  3.563  0.029 
 H8 #24     C2 #5       3.924   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H8 #24     C6 #9       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H8 #24     C7 #10      2.618    1.009    1.546   -0.537    0.000  3.793  0.025 
 H8 #24     H1 #20      2.313    0.198    0.416   -0.218    0.000  2.970  0.022 
 H9 #25     N3 #3       3.026    0.001    0.144   -0.142    0.000  3.409  0.033 
 H9 #25     C1 #4       2.766    0.277    0.575   -0.297    0.000  3.563  0.029 
 H9 #25     C6 #9       4.028   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H9 #25     C7 #10      3.276    0.022    0.149   -0.128    0.000  3.793  0.025 
 H9 #25     C10 #12     2.742    0.353    0.680   -0.327    0.000  3.599  0.028 
 H9 #25     H102 #18    2.294    0.224    0.454   -0.230    0.000  2.970  0.022 
 H9 #25     H2 #21      2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H10 #26    N3 #3       3.440   -0.033    0.029   -0.062    0.000  3.409  0.033 
 H10 #26    C1 #4       2.994    0.062    0.240   -0.178    0.000  3.563  0.029 
 H10 #26    C6 #9       3.609   -0.022    0.046   -0.068    0.000  3.793  0.025 
 H10 #26    C7 #10      3.056    0.129    0.329   -0.200    0.000  3.793  0.025 
 H10 #26    C10 #12     3.098    0.028    0.177   -0.149    0.000  3.599  0.028 
 H10 #26    H2 #21      2.377    0.127    0.311   -0.183    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEDCIY

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           9           8
  EXOCYCLIC MULT BOND          10          11
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    O1 #4         7
 N1 #5        10    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12        3
 C8 #13        1    C9 #14        1    H2 #15        5    H6 #16        5
 H1 #17       28    H91 #18       5    H92 #19       5    H93 #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     O1 #4       O=CN
 N1 #5       NC=O   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      C=ON
 C8 #13      CR     C9 #14      CR     H2 #15      HC     H6 #16      HC  
 H1 #17      HNCO   H91 #18     HC     H92 #19     HC     H93 #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    CL2 #2    -0.177    CL3 #3    -0.290    O1 #4     -0.570
 N1 #5     -0.547    C1 #6      0.177    C2 #7     -0.150    C3 #8      0.177
 C4 #9      0.117    C5 #10    -0.143    C6 #11    -0.150    C7 #12     0.569
 C8 #13     0.494    C9 #14     0.000    H2 #15     0.150    H6 #16     0.150
 H1 #17     0.370    H91 #18    0.000    H92 #19    0.000    H93 #20    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    O1 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    H2 #15     0.000    H6 #16     0.000
 H1 #17     0.000    H91 #18    0.000    H92 #19    0.000    H93 #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.76261
 
 Bond Stretching          2.46743
 Angle Bending           13.56176
 Out-of-Plane Bending     0.00329
 Stretch-Bend            -0.76534
 Bond Torsion
     Rotatable Bonds     -0.18642
     Ring Bonds           5.51781
     Total Torsion        5.33139
 Nonbonded
     vdW Repulsion       39.45470
     vdW Attraction     -23.29631
     Net vdW             16.15839
 Electrostatic            6.00570
 
     RMS gradient =  2.52E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #6         12   37     0      1.722    1.721    0.001     0.000     3.378
 CL2 #2     C3 #8         12   37     0      1.717    1.721   -0.004     0.003     3.378
 CL3 #3     C8 #13        12    1     0      1.782    1.773    0.009     0.017     2.974
 O1 #4      C7 #12         7    3     0      1.221    1.222   -0.001     0.002    12.950
 N1 #5      C4 #9         10   37     0      1.390    1.395   -0.005     0.009     5.482
 N1 #5      C7 #12        10    3     0      1.392    1.369    0.023     0.216     5.829
 N1 #5      H1 #17        10   28     0      1.011    1.015   -0.004     0.006     6.663
 C1 #6      C2 #7         37   37     0      1.405    1.374    0.031     0.358     5.573
 C1 #6      C6 #11        37   37     0      1.399    1.374    0.025     0.239     5.573
 C2 #7      C3 #8         37   37     0      1.395    1.374    0.021     0.167     5.573
 C2 #7      H2 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #8      C4 #9         37   37     0      1.385    1.374    0.011     0.044     5.573
 C4 #9      C5 #10        37   37     0      1.397    1.374    0.023     0.197     5.573
 C5 #10     C6 #11        37   37     0      1.387    1.374    0.013     0.068     5.573
 C5 #10     C8 #13        37    1     0      1.509    1.486    0.023     0.179     4.957
 C6 #11     H6 #16        37    5     0      1.087    1.084    0.003     0.002     5.306
 C7 #12     C8 #13         3    1     0      1.550    1.492    0.058     0.899     4.190
 C8 #13     C9 #14         1    1     0      1.521    1.508    0.013     0.047     4.258
 C9 #14     H91 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #14     H92 #19        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #14     H93 #20        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.4674


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   N1 #5      C7    37   10    3    0     111.660    118.596     -6.936      1.131      1.023
 C4   N1 #5      H1    37   10   28    0     125.134    118.227      6.907      0.625      0.628
 C7   N1 #5      H1     3   10   28    0     123.204    120.277      2.927      0.106      0.575
 CL1  C1 #6      C2    12   37   37    0     119.283    118.495      0.788      0.013      0.950
 CL1  C1 #6      C6    12   37   37    0     119.266    118.495      0.771      0.012      0.950
 C2   C1 #6      C6    37   37   37    0     121.451    119.977      1.474      0.032      0.669
 C1   C2 #7      C3    37   37   37    0     119.951    119.977     -0.026      0.000      0.669
 C1   C2 #7      H2    37   37    5    0     119.927    120.571     -0.644      0.005      0.563
 C3   C2 #7      H2    37   37    5    0     120.121    120.571     -0.450      0.003      0.563
 CL2  C3 #8      C2    12   37   37    0     120.335    118.495      1.840      0.070      0.950
 CL2  C3 #8      C4    12   37   37    0     121.480    118.495      2.985      0.182      0.950
 C2   C3 #8      C4    37   37   37    0     118.184    119.977     -1.793      0.048      0.669
 N1   C4 #9      C3    10   37   37    0     128.207    117.918     10.289      2.208      1.025
 N1   C4 #9      C5    10   37   37    0     109.737    117.918     -8.181      1.590      1.025
 C3   C4 #9      C5    37   37   37    0     122.055    119.977      2.078      0.062      0.669
 C4   C5 #10     C6    37   37   37    0     120.286    119.977      0.309      0.001      0.669
 C4   C5 #10     C8    37   37    1    0     109.416    120.419    -11.003      2.295      0.803
 C6   C5 #10     C8    37   37    1    0     130.298    120.419      9.879      1.600      0.803
 C1   C6 #11     C5    37   37   37    0     118.074    119.977     -1.903      0.054      0.669
 C1   C6 #11     H6    37   37    5    0     120.851    120.571      0.280      0.001      0.563
 C5   C6 #11     H6    37   37    5    0     121.072    120.571      0.501      0.003      0.563
 O1   C7 #12     N1     7    3   10    0     124.880    127.152     -2.272      0.104      0.907
 O1   C7 #12     C8     7    3    1    0     127.869    124.410      3.459      0.240      0.938
 N1   C7 #12     C8    10    3    1    0     107.247    112.735     -5.488      0.674      0.984
 CL3  C8 #13     C5    12    1   37    0     109.973    109.030      0.943      0.021      1.076
 CL3  C8 #13     C7    12    1    3    0     108.366    106.064      2.302      0.130      1.136
 CL3  C8 #13     C9    12    1    1    0     111.085    108.679      2.406      0.132      1.056
 C5   C8 #13     C7    37    1    3    0     101.923    109.833     -7.910      1.463      1.011
 C5   C8 #13     C9    37    1    1    0     113.805    108.617      5.188      0.430      0.756
 C7   C8 #13     C9     3    1    1    0     111.231    107.517      3.714      0.229      0.777
 C8   C9 #14     H91    1    1    5    0     111.303    110.549      0.754      0.008      0.636
 C8   C9 #14     H92    1    1    5    0     111.141    110.549      0.592      0.005      0.636
 C8   C9 #14     H93    1    1    5    0     111.706    110.549      1.157      0.019      0.636
 H91  C9 #14     H92    5    1    5    0     107.015    108.836     -1.821      0.038      0.516
 H91  C9 #14     H93    5    1    5    0     108.039    108.836     -0.797      0.007      0.516
 H92  C9 #14     H93    5    1    5    0     107.419    108.836     -1.417      0.023      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.5618


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   N1 #5      C7    37   10    3    0     111.660     -6.936     -0.005      0.024      0.300
 C7   N1 #5      C4     3   10   37    0     111.660     -6.936      0.023     -0.121      0.300
 C4   N1 #5      H1    37   10   28    0     125.134      6.907     -0.005     -0.024      0.300
 H1   N1 #5      C4    28   10   37    0     125.134      6.907     -0.004     -0.006      0.100
 C7   N1 #5      H1     3   10   28    0     123.204      2.927      0.023      0.023      0.137
 H1   N1 #5      C7    28   10    3    0     123.204      2.927     -0.004     -0.002      0.066
 CL1  C1 #6      C2    12   37   37    0     119.283      0.788      0.001      0.001      0.500
 C2   C1 #6      CL1   37   37   12    0     119.283      0.788      0.031      0.018      0.300
 CL1  C1 #6      C6    12   37   37    0     119.266      0.771      0.001      0.001      0.500
 C6   C1 #6      CL1   37   37   12    0     119.266      0.771      0.025      0.015      0.300
 C2   C1 #6      C6    37   37   37    0     121.451      1.474      0.031     -0.047     -0.411
 C6   C1 #6      C2    37   37   37    0     121.451      1.474      0.025     -0.038     -0.411
 C1   C2 #7      C3    37   37   37    0     119.951     -0.026      0.031      0.001     -0.411
 C3   C2 #7      C1    37   37   37    0     119.951     -0.026      0.021      0.001     -0.411
 C1   C2 #7      H2    37   37    5    0     119.927     -0.644      0.031     -0.012      0.250
 H2   C2 #7      C1     5   37   37    0     119.927     -0.644      0.003     -0.001      0.279
 C3   C2 #7      H2    37   37    5    0     120.121     -0.450      0.021     -0.006      0.250
 H2   C2 #7      C3     5   37   37    0     120.121     -0.450      0.003     -0.001      0.279
 CL2  C3 #8      C2    12   37   37    0     120.335      1.840     -0.004     -0.008      0.500
 C2   C3 #8      CL2   37   37   12    0     120.335      1.840      0.021      0.029      0.300
 CL2  C3 #8      C4    12   37   37    0     121.480      2.985     -0.004     -0.014      0.500
 C4   C3 #8      CL2   37   37   12    0     121.480      2.985      0.011      0.024      0.300
 C2   C3 #8      C4    37   37   37    0     118.184     -1.793      0.021      0.039     -0.411
 C4   C3 #8      C2    37   37   37    0     118.184     -1.793      0.011      0.020     -0.411
 N1   C4 #9      C3    10   37   37    0     128.207     10.289     -0.005     -0.036      0.300
 C3   C4 #9      N1    37   37   10    0     128.207     10.289      0.011      0.082      0.300
 N1   C4 #9      C5    10   37   37    0     109.737     -8.181     -0.005      0.029      0.300
 C5   C4 #9      N1    37   37   10    0     109.737     -8.181      0.023     -0.140      0.300
 C3   C4 #9      C5    37   37   37    0     122.055      2.078      0.011     -0.023     -0.411
 C5   C4 #9      C3    37   37   37    0     122.055      2.078      0.023     -0.049     -0.411
 C4   C5 #10     C6    37   37   37    0     120.286      0.309      0.023     -0.007     -0.411
 C6   C5 #10     C4    37   37   37    0     120.286      0.309      0.013     -0.004     -0.411
 C4   C5 #10     C8    37   37    1    0     109.416    -11.003      0.023     -0.195      0.311
 C8   C5 #10     C4     1   37   37    0     109.416    -11.003      0.023     -0.308      0.485
 C6   C5 #10     C8    37   37    1    0     130.298      9.879      0.013      0.102      0.311
 C8   C5 #10     C6     1   37   37    0     130.298      9.879      0.023      0.276      0.485
 C1   C6 #11     C5    37   37   37    0     118.074     -1.903      0.025      0.049     -0.411
 C5   C6 #11     C1    37   37   37    0     118.074     -1.903      0.013      0.026     -0.411
 C1   C6 #11     H6    37   37    5    0     120.851      0.280      0.025      0.004      0.250
 H6   C6 #11     C1     5   37   37    0     120.851      0.280      0.003      0.000      0.279
 C5   C6 #11     H6    37   37    5    0     121.072      0.501      0.013      0.004      0.250
 H6   C6 #11     C5     5   37   37    0     121.072      0.501      0.003      0.001      0.279
 O1   C7 #12     N1     7    3   10    0     124.880     -2.272     -0.001      0.006      0.771
 N1   C7 #12     O1    10    3    7    0     124.880     -2.272      0.023     -0.047      0.353
 O1   C7 #12     C8     7    3    1    0     127.869      3.459     -0.001     -0.011      0.856
 C8   C7 #12     O1     1    3    7    0     127.869      3.459      0.058      0.077      0.154
 N1   C7 #12     C8    10    3    1    0     107.247     -5.488      0.023     -0.234      0.732
 C8   C7 #12     N1     1    3   10    0     107.247     -5.488      0.058     -0.178      0.223
 CL3  C8 #13     C5    12    1   37    0     109.973      0.943      0.009      0.011      0.500
 C5   C8 #13     CL3   37    1   12    0     109.973      0.943      0.023      0.016      0.300
 CL3  C8 #13     C7    12    1    3    0     108.366      2.302      0.009      0.026      0.500
 C7   C8 #13     CL3    3    1   12    0     108.366      2.302      0.058      0.100      0.300
 CL3  C8 #13     C9    12    1    1    0     111.085      2.406      0.009      0.021      0.386
 C9   C8 #13     CL3    1    1   12    0     111.085      2.406      0.013      0.013      0.176
 C5   C8 #13     C7    37    1    3    0     101.923     -7.910      0.023     -0.137      0.300
 C7   C8 #13     C5     3    1   37    0     101.923     -7.910      0.058     -0.345      0.300
 C5   C8 #13     C9    37    1    1    0     113.805      5.188      0.023      0.078      0.260
 C9   C8 #13     C5     1    1   37    0     113.805      5.188      0.013      0.025      0.152
 C7   C8 #13     C9     3    1    1    0     111.231      3.714      0.058      0.050      0.092
 C9   C8 #13     C7     1    1    3    0     111.231      3.714      0.013      0.025      0.211
 C8   C9 #14     H91    1    1    5    0     111.303      0.754      0.013      0.005      0.227
 H91  C9 #14     C8     5    1    1    0     111.303      0.754      0.003      0.000      0.070
 C8   C9 #14     H92    1    1    5    0     111.141      0.592      0.013      0.004      0.227
 H92  C9 #14     C8     5    1    1    0     111.141      0.592      0.004      0.000      0.070
 C8   C9 #14     H93    1    1    5    0     111.706      1.157      0.013      0.008      0.227
 H93  C9 #14     C8     5    1    1    0     111.706      1.157      0.003      0.001      0.070
 H91  C9 #14     H92    5    1    5    0     107.015     -1.821      0.003     -0.002      0.115
 H92  C9 #14     H91    5    1    5    0     107.015     -1.821      0.004     -0.002      0.115
 H91  C9 #14     H93    5    1    5    0     108.039     -0.797      0.003     -0.001      0.115
 H93  C9 #14     H91    5    1    5    0     108.039     -0.797      0.003     -0.001      0.115
 H92  C9 #14     H93    5    1    5    0     107.419     -1.417      0.004     -0.002      0.115
 H93  C9 #14     H92    5    1    5    0     107.419     -1.417      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7653


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   C7   H1 #17        37 10  3 28        -0.437       0.000     -0.020
 C4   N1   H1   C7 #12        37 10 28  3         0.497       0.000     -0.020
 C7   N1   H1   C4 #9          3 10 28 37        -0.485       0.000     -0.020
 CL1  C1   C2   C6 #11        12 37 37 37         0.000       0.000      0.035
 CL1  C1   C6   C2 #7         12 37 37 37         0.000       0.000      0.035
 C2   C1   C6   CL1 #1        37 37 37 12         0.000       0.000      0.035
 C1   C2   C3   H2 #15        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #8         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #6         37 37  5 37         0.000       0.000      0.015
 CL2  C3   C2   C4 #9         12 37 37 37        -0.209       0.000      0.035
 CL2  C3   C4   C2 #7         12 37 37 37         0.212       0.000      0.035
 C2   C3   C4   CL2 #2        37 37 37 12        -0.205       0.000      0.035
 N1   C4   C3   C5 #10        10 37 37 37        -0.339       0.000      0.035
 N1   C4   C5   C3 #8         10 37 37 37         0.283       0.000      0.035
 C3   C4   C5   N1 #5         37 37 37 10        -0.315       0.000      0.035
 C4   C5   C6   C8 #13        37 37 37  1         0.229       0.000      0.040
 C4   C5   C8   C6 #11        37 37  1 37        -0.209       0.000      0.040
 C6   C5   C8   C4 #9         37 37  1 37         0.259       0.000      0.040
 C1   C6   C5   H6 #16        37 37 37  5        -0.497       0.000      0.015
 C1   C6   H6   C5 #10        37 37  5 37         0.511       0.000      0.015
 C5   C6   H6   C1 #6         37 37  5 37        -0.512       0.000      0.015
 O1   C7   N1   C8 #13         7  3 10  1        -0.599       0.001      0.129
 O1   C7   C8   N1 #5          7  3  1 10         0.622       0.001      0.129
 N1   C7   C8   O1 #4         10  3  1  7        -0.514       0.001      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0033


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #6      C2 #7      C3       12  37  37  37     0    -179.956     0.000   0.000   7.000   0.000
 CL1  C1 #6      C2 #7      H2       12  37  37   5     0       0.068     0.000   0.000   7.000   0.000
 CL1  C1 #6      C6 #11     C5       12  37  37  37     0     179.976     0.000   0.000   7.000   0.000
 CL1  C1 #6      C6 #11     H6       12  37  37   5     0      -0.603     0.001   0.000   7.000   0.000
 CL2  C3 #8      C2 #7      C1       12  37  37  37     0     179.780     0.000   0.000   7.000   0.000
 CL2  C3 #8      C2 #7      H2       12  37  37   5     0      -0.244     0.000   0.000   7.000   0.000
 CL2  C3 #8      C4 #9      N1       12  37  37  10     0      -0.202     0.000   0.000   7.000   0.000
 CL2  C3 #8      C4 #9      C5       12  37  37  37     0    -179.801     0.000   0.000   7.000   0.000
 CL3  C8 #13     C5 #10     C4       12   1  37  37     0     113.656     0.195   0.000   0.000   0.200
 CL3  C8 #13     C5 #10     C6       12   1  37  37     0     -66.070     0.005   0.000   0.000   0.200
 CL3  C8 #13     C7 #12     O1       12   1   3   7     0      65.931     0.343   0.000   0.400   0.400
 CL3  C8 #13     C7 #12     N1       12   1   3  10     0    -114.720     0.624   0.000   0.400   0.300
 CL3  C8 #13     C9 #14     H91      12   1   1   5     0     -59.272     0.068   0.678  -0.602   0.398
 CL3  C8 #13     C9 #14     H92      12   1   1   5     0    -178.451     0.000   0.678  -0.602   0.398
 CL3  C8 #13     C9 #14     H93      12   1   1   5     0      61.590     0.035   0.678  -0.602   0.398
 O1   C7 #12     N1 #5      C4        7   3  10  37     0     178.400     0.005   0.000   6.000   0.000
 O1   C7 #12     N1 #5      H1        7   3  10  28     0      -1.078     0.983   1.435   4.975  -0.454
 O1   C7 #12     C8 #13     C5        7   3   1  37     0    -178.096     0.001   0.000   0.400   0.400
 O1   C7 #12     C8 #13     C9        7   3   1   1     0     -56.455     0.740   0.825   0.139   0.325
 N1   C4 #9      C3 #8      C2       10  37  37  37     0     179.558     0.000   0.000   7.000   0.000
 N1   C4 #9      C5 #10     C6       10  37  37  37     0    -179.603     0.000   0.000   7.000   0.000
 N1   C4 #9      C5 #10     C8       10  37  37   1     5       0.639     0.001   0.000   6.000   0.000
 N1   C7 #12     C8 #13     C5       10   3   1  37     5       1.253     0.000   0.000   0.000   0.000
 N1   C7 #12     C8 #13     C9       10   3   1   1     0     122.893     1.952  -0.927   1.112   1.388
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.017     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0      -0.057     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C8       37  37  37   1     0     179.643     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       0.034     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H6       37  37  37   5     0     179.455     0.001   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0      -0.041     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -0.015     0.000   0.000   7.000   0.000
 C3   C4 #9      N1 #5      C7       37  37  10   3     0    -179.405     0.001   0.000   6.000   0.000
 C3   C4 #9      N1 #5      H1       37  37  10  28     0       0.061     0.000   0.000   6.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0       0.062     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C8       37  37  37   1     0    -179.695     0.000   0.000   7.000   0.000
 C4   N1 #5      C7 #12     C8       37  10   3   1     5      -0.974     0.002   0.000   6.000   0.000
 C4   C3 #8      C2 #7      H2       37  37  37   5     0     179.993     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H6       37  37  37   5     0    -179.477     0.001   0.000   7.000   0.000
 C4   C5 #10     C8 #13     C7       37  37   1   3     5      -1.140     0.000   0.000   0.000   0.000
 C4   C5 #10     C8 #13     C9       37  37   1   1     0    -120.986     0.330   0.000   0.449   0.000
 C5   C4 #9      N1 #5      C7       37  37  10   3     0       0.234     0.000   0.000   6.000   0.000
 C5   C4 #9      N1 #5      H1       37  37  10  28     0     179.700     0.000   0.000   6.000   0.000
 C5   C8 #13     C9 #14     H91      37   1   1   5     0     175.963     0.004   0.000   0.000   0.389
 C5   C8 #13     C9 #14     H92      37   1   1   5     0      56.784     0.003   0.000   0.000   0.389
 C5   C8 #13     C9 #14     H93      37   1   1   5     0     -63.175     0.003   0.000   0.000   0.389
 C6   C1 #6      C2 #7      H2       37  37  37   5     0    -179.990     0.000   0.000   7.000   0.000
 C6   C5 #10     C8 #13     C7       37  37   1   3     0     179.135     0.000   0.000   0.000   0.200
 C6   C5 #10     C8 #13     C9       37  37   1   1     0      59.288     0.332   0.000   0.449   0.000
 C7   C8 #13     C9 #14     H91       3   1   1   5     0      61.529    -0.144  -0.256   0.058   0.000
 C7   C8 #13     C9 #14     H92       3   1   1   5     0     -57.650    -0.155  -0.256   0.058   0.000
 C7   C8 #13     C9 #14     H93       3   1   1   5     0    -177.609     0.000  -0.256   0.058   0.000
 C8   C5 #10     C6 #11     H6        1  37  37   5     0       0.223     0.000   0.000   7.000   0.000
 C8   C7 #12     N1 #5      H1        1   3  10  28     0     179.548     0.001  -0.294   5.805   1.342

   TOTAL TORSION STRAIN ENERGY =     5.3314


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    21.978    16.158    39.455   -23.296     6.006    -0.186

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      CL3 #3      3.262    0.211    0.959   -0.748   12.429  3.845  0.128 
 N1 #5      CL2 #2      3.163    0.986    2.255   -1.269    7.504  3.995  0.139 
 N1 #5      CL3 #3      3.589   -0.030    0.531   -0.561   10.857  3.995  0.139 
 C1 #6      CL2 #2      4.009   -0.131    0.207   -0.338   -1.922  4.142  0.136 
 C1 #6      CL3 #3      4.640   -0.098    0.031   -0.129   -3.634  4.142  0.136 
 C1 #6      N1 #5       4.126   -0.067    0.054   -0.121   -7.698  4.055  0.068 
 C2 #7      N1 #5       3.718   -0.038    0.202   -0.239    5.424  4.055  0.068 
 C3 #8      CL1 #1      4.001   -0.130    0.212   -0.342   -1.926  4.142  0.136 
 C3 #8      CL3 #3      4.802   -0.084    0.020   -0.103   -3.513  4.142  0.136 
 C4 #9      CL1 #1      4.472   -0.115    0.051   -0.165   -1.521  4.142  0.136 
 C4 #9      CL3 #3      3.602    0.087    0.764   -0.677   -2.314  4.142  0.136 
 C4 #9      O1 #4       3.469    0.006    0.273   -0.268   -4.719  3.916  0.061 
 C4 #9      C1 #6       2.750    4.618    6.669   -2.051    1.842  4.193  0.068 
 C5 #10     CL1 #1      3.975   -0.127    0.230   -0.357    1.571  4.142  0.136 
 C5 #10     CL2 #2      4.019   -0.132    0.200   -0.332    1.555  4.142  0.136 
 C5 #10     O1 #4       3.573   -0.030    0.191   -0.221    5.622  3.916  0.061 
 C5 #10     C2 #7       2.785    4.097    5.991   -1.894    1.891  4.193  0.068 
 C6 #11     CL2 #2      4.549   -0.107    0.040   -0.148    1.917  4.142  0.136 
 C6 #11     CL3 #3      3.402    0.494    1.474   -0.980    3.138  4.142  0.136 
 C6 #11     N1 #5       3.587    0.009    0.311   -0.302    5.619  4.055  0.068 
 C6 #11     C3 #8       2.831    3.487    5.193   -1.706   -2.295  4.193  0.068 
 C7 #12     CL2 #2      4.541   -0.097    0.029   -0.126   -7.284  4.038  0.136 
 C7 #12     C1 #6       4.685   -0.044    0.012   -0.055    7.063  4.095  0.067 
 C7 #12     C2 #7       4.655   -0.045    0.013   -0.058   -6.024  4.095  0.067 
 C7 #12     C3 #8       3.646   -0.002    0.283   -0.285    6.786  4.095  0.067 
 C7 #12     C6 #11      3.750   -0.036    0.202   -0.238   -5.594  4.095  0.067 
 C8 #13     C1 #6       3.850   -0.056    0.136   -0.193    5.590  4.075  0.067 
 C8 #13     C2 #7       4.274   -0.061    0.036   -0.097   -5.697  4.075  0.067 
 C8 #13     C3 #8       3.698   -0.027    0.224   -0.251    5.816  4.075  0.067 
 C9 #14     O1 #4       3.090    0.221    0.687   -0.466    0.000  3.747  0.067 
 C9 #14     N1 #5       3.484   -0.001    0.297   -0.298    0.000  3.914  0.070 
 C9 #14     C1 #6       4.550   -0.049    0.016   -0.065    0.000  4.075  0.067 
 C9 #14     C4 #9       3.500    0.073    0.431   -0.358    0.000  4.075  0.067 
 C9 #14     C6 #11      3.267    0.382    0.941   -0.559    0.000  4.075  0.067 
 H2 #15     CL1 #1      2.845    0.611    1.201   -0.590   -2.284  3.713  0.053 
 H2 #15     CL2 #2      2.860    0.568    1.139   -0.571   -2.273  3.713  0.053 
 H2 #15     C4 #9       3.376   -0.001    0.104   -0.105    1.276  3.793  0.025 
 H2 #15     C5 #10      3.872   -0.024    0.019   -0.043   -1.822  3.793  0.025 
 H2 #15     C6 #11      3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H6 #16     CL1 #1      2.855    0.580    1.157   -0.577   -2.276  3.713  0.053 
 H6 #16     CL3 #3      3.381   -0.024    0.169   -0.193   -4.210  3.713  0.053 
 H6 #16     C2 #7       3.431   -0.009    0.086   -0.094   -1.610  3.793  0.025 
 H6 #16     C3 #8       3.918   -0.024    0.016   -0.040    2.222  3.793  0.025 
 H6 #16     C4 #9       3.406   -0.005    0.094   -0.099    1.265  3.793  0.025 
 H6 #16     C8 #13      2.932    0.120    0.332   -0.212    6.195  3.599  0.028 
 H6 #16     C9 #14      3.237   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H1 #17     CL2 #2      2.913   -0.027    0.011   -0.038   -7.339  2.681  0.032 
 H1 #17     C3 #8       2.841    0.079    0.282   -0.203    5.642  3.403  0.031 
 H1 #17     C5 #10      3.250   -0.028    0.056   -0.085   -4.007  3.403  0.031 
 H1 #17     C8 #13      3.347   -0.032    0.025   -0.057   13.416  3.276  0.033 
 H91 #18    CL3 #3      2.937    0.378    0.859   -0.481    0.000  3.713  0.053 
 H91 #18    O1 #4       2.918    0.000    0.155   -0.155    0.000  3.280  0.036 
 H91 #18    C5 #10      3.486   -0.014    0.071   -0.085    0.000  3.793  0.025 
 H91 #18    C7 #12      2.806    0.285    0.578   -0.293    0.000  3.633  0.027 
 H92 #19    CL3 #3      3.708   -0.053    0.053   -0.106    0.000  3.713  0.053 
 H92 #19    O1 #4       3.324   -0.036    0.030   -0.066    0.000  3.280  0.036 
 H92 #19    N1 #5       3.463   -0.029    0.043   -0.072    0.000  3.563  0.030 
 H92 #19    C4 #9       3.482   -0.014    0.072   -0.086    0.000  3.793  0.025 
 H92 #19    C5 #10      2.789    0.491    0.850   -0.359    0.000  3.793  0.025 
 H92 #19    C6 #11      3.507   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H92 #19    C7 #12      2.773    0.338    0.654   -0.316    0.000  3.633  0.027 
 H93 #20    CL3 #3      2.963    0.326    0.781   -0.455    0.000  3.713  0.053 
 H93 #20    C4 #9       4.059   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H93 #20    C5 #10      2.846    0.381    0.696   -0.316    0.000  3.793  0.025 
 H93 #20    C6 #11      3.101    0.098    0.280   -0.182    0.000  3.793  0.025 
 H93 #20    C7 #12      3.500   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H93 #20    H6 #16      2.722   -0.012    0.064   -0.076    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEDSIO

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 I1 #1        14    N1 #2        10    O1 #3         7    C1 #4         3
 C2 #5        20    C3 #6        20    C4 #7         1    C5 #8         4
 C6 #9         4    C7 #10        3    O2 #11        7    O3 #12        6
 C8 #13        1    C9 #14        1    C10 #15       1    C11 #16       1
 H21 #17       5    H22 #18       5    H3 #19        5    H41 #20       5
 H42 #21       5    H91 #22       5    H92 #23       5    H93 #24       5
 H101 #25      5    H102 #26      5    H103 #27      5    H111 #28      5
 H112 #29      5    H113 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 I1 #1       I      N1 #2       NC=O   O1 #3       O=CN   C1 #4       C=ON
 C2 #5       CR4R   C3 #6       CR4R   C4 #7       CR     C5 #8       CSP 
 C6 #9       CSP    C7 #10      COO    O2 #11      O=CO   O3 #12      OC=O
 C8 #13      CR     C9 #14      CR     C10 #15     CR     C11 #16     CR  
 H21 #17     HC     H22 #18     HC     H3 #19      HC     H41 #20     HC  
 H42 #21     HC     H91 #22     HC     H92 #23     HC     H93 #24     HC  
 H101 #25    HC     H102 #26    HC     H103 #27    HC     H111 #28    HC  
 H112 #29    HC     H113 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 I1 #1     -0.190    N1 #2     -0.329    O1 #3     -0.570    C1 #4      0.577
 C2 #5      0.053    C3 #6      0.225    C4 #7      0.190    C5 #8      0.044
 C6 #9     -0.105    C7 #10     0.825    O2 #11    -0.570    O3 #12    -0.430
 C8 #13     0.280    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 H21 #17    0.000    H22 #18    0.000    H3 #19     0.000    H41 #20    0.000
 H42 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H103 #27   0.000    H111 #28   0.000
 H112 #29   0.000    H113 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 I1 #1      0.000    N1 #2      0.000    O1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    O2 #11     0.000    O3 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 H21 #17    0.000    H22 #18    0.000    H3 #19     0.000    H41 #20    0.000
 H42 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H103 #27   0.000    H111 #28   0.000
 H112 #29   0.000    H113 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.32068
 
 Bond Stretching          1.74134
 Angle Bending            9.34567
 Out-of-Plane Bending    -0.09832
 Stretch-Bend            -0.08143
 Bond Torsion
     Rotatable Bonds      1.00121
     Ring Bonds           1.49730
     Total Torsion        2.49851
 Nonbonded
     vdW Repulsion       38.73272
     vdW Attraction     -26.23619
     Net vdW             12.49653
 Electrostatic          -24.58161
 
     RMS gradient =  2.40E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 I1 #1      C4 #7         14    1     0      2.131    2.090    0.041     0.190     1.706
 N1 #2      C1 #4         10    3     0      1.369    1.369    0.000     0.000     5.829
 N1 #2      C3 #6         10   20     0      1.480    1.456    0.024     0.166     4.240
 N1 #2      C5 #8         10    4     0      1.348    1.345    0.003     0.003     6.824
 O1 #3      C1 #4          7    3     0      1.210    1.222   -0.012     0.148    12.950
 C1 #4      C2 #5          3   20     0      1.535    1.530    0.005     0.005     3.298
 C2 #5      C3 #6         20   20     0      1.544    1.526    0.018     0.079     3.663
 C2 #5      H21 #17       20    5     0      1.092    1.093   -0.001     0.001     4.852
 C2 #5      H22 #18       20    5     0      1.093    1.093    0.000     0.000     4.852
 C3 #6      C4 #7         20    1     0      1.527    1.504    0.023     0.175     4.650
 C3 #6      H3 #19        20    5     0      1.101    1.093    0.008     0.020     4.852
 C4 #7      H41 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #7      H42 #21        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #8      C6 #9          4    4     0      1.200    1.200    0.000     0.000    15.206
 C6 #9      C7 #10         4    3     1      1.438    1.438    0.000     0.000     5.135
 C7 #10     O2 #11         3    7     0      1.220    1.222   -0.002     0.003    12.950
 C7 #10     O3 #12         3    6     0      1.354    1.355   -0.001     0.001     5.801
 O3 #12     C8 #13         6    1     0      1.450    1.418    0.032     0.339     5.047
 C8 #13     C9 #14         1    1     0      1.533    1.508    0.025     0.178     4.258
 C8 #13     C10 #15        1    1     0      1.536    1.508    0.028     0.231     4.258
 C8 #13     C11 #16        1    1     0      1.533    1.508    0.025     0.178     4.258
 C9 #14     H91 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #14     H92 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #14     H93 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #15    H101 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #15    H102 #26       1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #15    H103 #27       1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #16    H111 #28       1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #16    H112 #29       1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #16    H113 #30       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.7413


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C3     3   10   20    4      94.070     93.349      0.721      0.016      1.371
 C1   N1 #2      C5     3   10    4    0     131.755    130.236      1.519      0.043      0.864
 C3   N1 #2      C5    20   10    4    0     133.356    131.702      1.654      0.048      0.816
 N1   C1 #4      O1    10    3    7    0     132.095    127.152      4.943      0.469      0.907
 N1   C1 #4      C2    10    3   20    4      92.421     92.724     -0.303      0.003      1.338
 O1   C1 #4      C2     7    3   20    0     135.477    129.492      5.985      0.536      0.713
 C1   C2 #5      C3     3   20   20    4      85.344     88.961     -3.617      0.448      1.524
 C1   C2 #5      H21    3   20    5    0     113.906    112.989      0.917      0.011      0.624
 C1   C2 #5      H22    3   20    5    0     113.689    112.989      0.700      0.007      0.624
 C3   C2 #5      H21   20   20    5    0     117.491    113.940      3.551      0.152      0.564
 C3   C2 #5      H22   20   20    5    0     114.970    113.940      1.030      0.013      0.564
 H21  C2 #5      H22    5   20    5    0     109.704    109.107      0.597      0.003      0.439
 N1   C3 #6      C2    10   20   20    4      87.929     87.497      0.432      0.006      1.468
 N1   C3 #6      C4    10   20    1    0     114.776    110.057      4.719      0.519      1.100
 N1   C3 #6      H3    10   20    5    0     109.832    112.010     -2.178      0.070      0.663
 C2   C3 #6      C4    20   20    1    0     122.188    113.313      8.875      0.813      0.502
 C2   C3 #6      H3    20   20    5    0     111.394    113.940     -2.546      0.082      0.564
 C4   C3 #6      H3     1   20    5    0     108.996    114.057     -5.061      0.242      0.417
 I1   C4 #7      C3    14    1   20    0     114.496    107.718      6.778      0.980      1.021
 I1   C4 #7      H41   14    1    5    0     108.622    113.019     -4.397      0.222      0.508
 I1   C4 #7      H42   14    1    5    0     108.950    113.019     -4.069      0.190      0.508
 C3   C4 #7      H41   20    1    5    0     108.788    111.000     -2.212      0.077      0.706
 C3   C4 #7      H42   20    1    5    0     109.399    111.000     -1.601      0.040      0.706
 H41  C4 #7      H42    5    1    5    0     106.264    108.836     -2.572      0.076      0.516
 N1   C5 #8      C6    10    4    4    0     179.595    180.000     -0.405      0.002      0.486
 C5   C6 #9      C7     4    4    3    1     179.718    180.000     -0.282      0.001      0.427
 C6   C7 #10     O2     4    3    7    1     120.643    120.852     -0.209      0.001      1.126
 C6   C7 #10     O3     4    3    6    1     111.849    111.750      0.099      0.000      1.269
 O2   C7 #10     O3     7    3    6    0     127.508    124.425      3.083      0.235      1.155
 C7   O3 #12     C8     3    6    1    0     120.606    108.055     12.551      2.908      0.923
 O3   C8 #13     C9     6    1    1    0     111.277    108.133      3.144      0.210      0.992
 O3   C8 #13     C10    6    1    1    0     104.778    108.133     -3.355      0.251      0.992
 O3   C8 #13     C11    6    1    1    0     111.285    108.133      3.152      0.211      0.992
 C9   C8 #13     C10    1    1    1    0     108.648    109.608     -0.960      0.017      0.851
 C9   C8 #13     C11    1    1    1    0     111.895    109.608      2.287      0.096      0.851
 C10  C8 #13     C11    1    1    1    0     108.643    109.608     -0.965      0.017      0.851
 C8   C9 #14     H91    1    1    5    0     111.336    110.549      0.787      0.009      0.636
 C8   C9 #14     H92    1    1    5    0     110.778    110.549      0.229      0.001      0.636
 C8   C9 #14     H93    1    1    5    0     111.926    110.549      1.377      0.026      0.636
 H91  C9 #14     H92    5    1    5    0     108.543    108.836     -0.293      0.001      0.516
 H91  C9 #14     H93    5    1    5    0     107.406    108.836     -1.430      0.023      0.516
 H92  C9 #14     H93    5    1    5    0     106.649    108.836     -2.187      0.055      0.516
 C8   C10 #15    H101   1    1    5    0     111.827    110.549      1.278      0.023      0.636
 C8   C10 #15    H102   1    1    5    0     110.818    110.549      0.269      0.001      0.636
 C8   C10 #15    H103   1    1    5    0     110.820    110.549      0.271      0.001      0.636
 H101 C10 #15    H102   5    1    5    0     108.409    108.836     -0.427      0.002      0.516
 H101 C10 #15    H103   5    1    5    0     108.410    108.836     -0.426      0.002      0.516
 H102 C10 #15    H103   5    1    5    0     106.358    108.836     -2.478      0.071      0.516
 C8   C11 #16    H111   1    1    5    0     111.920    110.549      1.371      0.026      0.636
 C8   C11 #16    H112   1    1    5    0     111.335    110.549      0.786      0.009      0.636
 C8   C11 #16    H113   1    1    5    0     110.780    110.549      0.231      0.001      0.636
 H111 C11 #16    H112   5    1    5    0     107.404    108.836     -1.432      0.023      0.516
 H111 C11 #16    H113   5    1    5    0     106.652    108.836     -2.184      0.055      0.516
 H112 C11 #16    H113   5    1    5    0     108.547    108.836     -0.289      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.3457


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C3     3   10   20    4      94.070      0.721      0.000      0.000      0.300
 C3   N1 #2      C1    20   10    3    4      94.070      0.721      0.024      0.013      0.300
 C1   N1 #2      C5     3   10    4    0     131.755      1.519      0.000      0.000      0.300
 C5   N1 #2      C1     4   10    3    0     131.755      1.519      0.003      0.003      0.300
 C3   N1 #2      C5    20   10    4    0     133.356      1.654      0.024      0.030      0.300
 C5   N1 #2      C3     4   10   20    0     133.356      1.654      0.003      0.003      0.300
 N1   C1 #4      O1    10    3    7    0     132.095      4.943      0.000      0.002      0.353
 O1   C1 #4      N1     7    3   10    0     132.095      4.943     -0.012     -0.119      0.771
 N1   C1 #4      C2    10    3   20    4      92.421     -0.303      0.000      0.000      0.300
 C2   C1 #4      N1    20    3   10    4      92.421     -0.303      0.005     -0.001      0.300
 O1   C1 #4      C2     7    3   20    0     135.477      5.985     -0.012     -0.162      0.865
 C2   C1 #4      O1    20    3    7    0     135.477      5.985      0.005     -0.012     -0.181
 C1   C2 #5      C3     3   20   20    4      85.344     -3.617      0.005     -0.025      0.607
 C3   C2 #5      C1    20   20    3    4      85.344     -3.617      0.018     -0.070      0.437
 C1   C2 #5      H21    3   20    5    0     113.906      0.917      0.005     -0.001     -0.049
 H21  C2 #5      C1     5   20    3    0     113.906      0.917     -0.001     -0.001      0.171
 C1   C2 #5      H22    3   20    5    0     113.689      0.700      0.005      0.000     -0.049
 H22  C2 #5      C1     5   20    3    0     113.689      0.700      0.000      0.000      0.171
 C3   C2 #5      H21   20   20    5    0     117.491      3.551      0.018      0.012      0.079
 H21  C2 #5      C3     5   20   20    0     117.491      3.551     -0.001     -0.001      0.101
 C3   C2 #5      H22   20   20    5    0     114.970      1.030      0.018      0.004      0.079
 H22  C2 #5      C3     5   20   20    0     114.970      1.030      0.000      0.000      0.101
 H21  C2 #5      H22    5   20    5    0     109.704      0.597     -0.001      0.000      0.182
 H22  C2 #5      H21    5   20    5    0     109.704      0.597      0.000      0.000      0.182
 N1   C3 #6      C2    10   20   20    4      87.929      0.432      0.024      0.008      0.300
 C2   C3 #6      N1    20   20   10    4      87.929      0.432      0.018      0.006      0.300
 N1   C3 #6      C4    10   20    1    0     114.776      4.719      0.024      0.085      0.300
 C4   C3 #6      N1     1   20   10    0     114.776      4.719      0.023      0.083      0.300
 N1   C3 #6      H3    10   20    5    0     109.832     -2.178      0.024     -0.039      0.300
 H3   C3 #6      N1     5   20   10    0     109.832     -2.178      0.008     -0.004      0.100
 C2   C3 #6      C4    20   20    1    0     122.188      8.875      0.018      0.002      0.004
 C4   C3 #6      C2     1   20   20    0     122.188      8.875      0.023      0.093      0.179
 C2   C3 #6      H3    20   20    5    0     111.394     -2.546      0.018     -0.009      0.079
 H3   C3 #6      C2     5   20   20    0     111.394     -2.546      0.008     -0.005      0.101
 C4   C3 #6      H3     1   20    5    0     108.996     -5.061      0.023     -0.086      0.290
 H3   C3 #6      C4     5   20    1    0     108.996     -5.061      0.008     -0.009      0.098
 I1   C4 #7      C3    14    1   20    0     114.496      6.778      0.041      0.349      0.500
 C3   C4 #7      I1    20    1   14    0     114.496      6.778      0.023      0.120      0.300
 I1   C4 #7      H41   14    1    5    0     108.622     -4.397      0.041     -0.158      0.350
 H41  C4 #7      I1     5    1   14    0     108.622     -4.397      0.003     -0.002      0.050
 I1   C4 #7      H42   14    1    5    0     108.950     -4.069      0.041     -0.146      0.350
 H42  C4 #7      I1     5    1   14    0     108.950     -4.069      0.003     -0.002      0.050
 C3   C4 #7      H41   20    1    5    0     108.788     -2.212      0.023     -0.043      0.327
 H41  C4 #7      C3     5    1   20    0     108.788     -2.212      0.003     -0.001      0.069
 C3   C4 #7      H42   20    1    5    0     109.399     -1.601      0.023     -0.031      0.327
 H42  C4 #7      C3     5    1   20    0     109.399     -1.601      0.003     -0.001      0.069
 H41  C4 #7      H42    5    1    5    0     106.264     -2.572      0.003     -0.002      0.115
 H42  C4 #7      H41    5    1    5    0     106.264     -2.572      0.003     -0.003      0.115
 C6   C7 #10     O2     4    3    7    1     120.643     -0.209      0.000      0.000      0.300
 O2   C7 #10     C6     7    3    4    1     120.643     -0.209     -0.002      0.000      0.300
 C6   C7 #10     O3     4    3    6    1     111.849      0.099      0.000      0.000      0.300
 O3   C7 #10     C6     6    3    4    1     111.849      0.099     -0.001      0.000      0.300
 O2   C7 #10     O3     7    3    6    0     127.508      3.083     -0.002     -0.008      0.578
 O3   C7 #10     O2     6    3    7    0     127.508      3.083     -0.001     -0.004      0.494
 C7   O3 #12     C8     3    6    1    0     120.606     12.551     -0.001     -0.009      0.252
 C8   O3 #12     C7     1    6    3    0     120.606     12.551      0.032     -0.152     -0.153
 O3   C8 #13     C9     6    1    1    0     111.277      3.144      0.032      0.104      0.417
 C9   C8 #13     O3     1    1    6    0     111.277      3.144      0.025      0.034      0.173
 O3   C8 #13     C10    6    1    1    0     104.778     -3.355      0.032     -0.111      0.417
 C10  C8 #13     O3     1    1    6    0     104.778     -3.355      0.028     -0.041      0.173
 O3   C8 #13     C11    6    1    1    0     111.285      3.152      0.032      0.104      0.417
 C11  C8 #13     O3     1    1    6    0     111.285      3.152      0.025      0.034      0.173
 C9   C8 #13     C10    1    1    1    0     108.648     -0.960      0.025     -0.012      0.206
 C10  C8 #13     C9     1    1    1    0     108.648     -0.960      0.028     -0.014      0.206
 C9   C8 #13     C11    1    1    1    0     111.895      2.287      0.025      0.029      0.206
 C11  C8 #13     C9     1    1    1    0     111.895      2.287      0.025      0.029      0.206
 C10  C8 #13     C11    1    1    1    0     108.643     -0.965      0.028     -0.014      0.206
 C11  C8 #13     C10    1    1    1    0     108.643     -0.965      0.025     -0.012      0.206
 C8   C9 #14     H91    1    1    5    0     111.336      0.787      0.025      0.011      0.227
 H91  C9 #14     C8     5    1    1    0     111.336      0.787      0.002      0.000      0.070
 C8   C9 #14     H92    1    1    5    0     110.778      0.229      0.025      0.003      0.227
 H92  C9 #14     C8     5    1    1    0     110.778      0.229      0.003      0.000      0.070
 C8   C9 #14     H93    1    1    5    0     111.926      1.377      0.025      0.019      0.227
 H93  C9 #14     C8     5    1    1    0     111.926      1.377      0.001      0.000      0.070
 H91  C9 #14     H92    5    1    5    0     108.543     -0.293      0.002      0.000      0.115
 H92  C9 #14     H91    5    1    5    0     108.543     -0.293      0.003      0.000      0.115
 H91  C9 #14     H93    5    1    5    0     107.406     -1.430      0.002     -0.001      0.115
 H93  C9 #14     H91    5    1    5    0     107.406     -1.430      0.001      0.000      0.115
 H92  C9 #14     H93    5    1    5    0     106.649     -2.187      0.003     -0.002      0.115
 H93  C9 #14     H92    5    1    5    0     106.649     -2.187      0.001     -0.001      0.115
 C8   C10 #15    H101   1    1    5    0     111.827      1.278      0.028      0.021      0.227
 H101 C10 #15    C8     5    1    1    0     111.827      1.278      0.002      0.000      0.070
 C8   C10 #15    H102   1    1    5    0     110.818      0.269      0.028      0.004      0.227
 H102 C10 #15    C8     5    1    1    0     110.818      0.269      0.003      0.000      0.070
 C8   C10 #15    H103   1    1    5    0     110.820      0.271      0.028      0.004      0.227
 H103 C10 #15    C8     5    1    1    0     110.820      0.271      0.003      0.000      0.070
 H101 C10 #15    H102   5    1    5    0     108.409     -0.427      0.002      0.000      0.115
 H102 C10 #15    H101   5    1    5    0     108.409     -0.427      0.003      0.000      0.115
 H101 C10 #15    H103   5    1    5    0     108.410     -0.426      0.002      0.000      0.115
 H103 C10 #15    H101   5    1    5    0     108.410     -0.426      0.003      0.000      0.115
 H102 C10 #15    H103   5    1    5    0     106.358     -2.478      0.003     -0.002      0.115
 H103 C10 #15    H102   5    1    5    0     106.358     -2.478      0.003     -0.002      0.115
 C8   C11 #16    H111   1    1    5    0     111.920      1.371      0.025      0.019      0.227
 H111 C11 #16    C8     5    1    1    0     111.920      1.371      0.001      0.000      0.070
 C8   C11 #16    H112   1    1    5    0     111.335      0.786      0.025      0.011      0.227
 H112 C11 #16    C8     5    1    1    0     111.335      0.786      0.002      0.000      0.070
 C8   C11 #16    H113   1    1    5    0     110.780      0.231      0.025      0.003      0.227
 H113 C11 #16    C8     5    1    1    0     110.780      0.231      0.003      0.000      0.070
 H111 C11 #16    H112   5    1    5    0     107.404     -1.432      0.001     -0.001      0.115
 H112 C11 #16    H111   5    1    5    0     107.404     -1.432      0.002     -0.001      0.115
 H111 C11 #16    H113   5    1    5    0     106.652     -2.184      0.001     -0.001      0.115
 H113 C11 #16    H111   5    1    5    0     106.652     -2.184      0.003     -0.002      0.115
 H112 C11 #16    H113   5    1    5    0     108.547     -0.289      0.002      0.000      0.115
 H113 C11 #16    H112   5    1    5    0     108.547     -0.289      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0814


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   C5 #8          3 10 20  4        -7.114      -0.022     -0.020
 C1   N1   C5   C3 #6          3 10  4 20         9.532      -0.040     -0.020
 C3   N1   C5   C1 #4         20 10  4  3        -9.782      -0.042     -0.020
 N1   C1   O1   C2 #5         10  3  7 20        -0.854       0.002      0.129
 N1   C1   C2   O1 #3         10  3 20  7         0.634       0.001      0.129
 O1   C1   C2   N1 #2          7  3 20 10        -0.904       0.002      0.129
 C6   C7   O2   O3 #12         4  3  7  6         0.129       0.000      0.130
 C6   C7   O3   O2 #11         4  3  6  7        -0.120       0.000      0.130
 O2   C7   O3   C6 #9          7  3  6  4         0.140       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0983


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 I1   C4 #7      C3 #6      N1       14   1  20  10     0      53.436     0.010   0.000   0.000   0.350
 I1   C4 #7      C3 #6      C2       14   1  20  20     0     -50.656     0.021   0.000   0.000   0.350
 I1   C4 #7      C3 #6      H3       14   1  20   5     0     177.081     0.002   0.000   0.000   0.350
 N1   C1 #4      C2 #5      C3       10   3  20  20     4      -3.676    -0.297   0.000   0.000  -0.300
 N1   C1 #4      C2 #5      H21      10   3  20   5     0     114.391    -0.294   0.000   0.000  -0.300
 N1   C1 #4      C2 #5      H22      10   3  20   5     0    -118.939    -0.300   0.000   0.000  -0.300
 N1   C3 #6      C2 #5      C1       10  20  20   3     4       3.400     0.000   0.000   0.000   0.000
 N1   C3 #6      C2 #5      H21      10  20  20   5     0    -111.179     0.190   0.000   0.000   0.200
 N1   C3 #6      C2 #5      H22      10  20  20   5     0     117.401     0.199   0.000   0.000   0.200
 N1   C3 #6      C4 #7      H41      10  20   1   5     0     175.149     0.006   0.000   0.000   0.350
 N1   C3 #6      C4 #7      H42      10  20   1   5     0     -69.166     0.020   0.000   0.000   0.350
 O1   C1 #4      N1 #2      C3        7   3  10  20     0    -175.313     0.040   0.000   6.000   0.000
 O1   C1 #4      N1 #2      C5        7   3  10   4     0      -4.870     0.043   0.000   6.000   0.000
 O1   C1 #4      C2 #5      C3        7   3  20  20     0     175.419     0.000   0.000   0.000   0.000
 O1   C1 #4      C2 #5      H21       7   3  20   5     0     -66.514    -0.004   0.000   0.000  -0.131
 O1   C1 #4      C2 #5      H22       7   3  20   5     0      60.156     0.000   0.000   0.000  -0.131
 C1   N1 #2      C3 #6      C2        3  10  20  20     4      -3.808     0.000   0.000   0.000   0.000
 C1   N1 #2      C3 #6      C4        3  10  20   1     0    -128.586     0.000   0.000   0.000   0.000
 C1   N1 #2      C3 #6      H3        3  10  20   5     0     108.215     0.000   0.000   0.000   0.000
 C1   C2 #5      C3 #6      C4        3  20  20   1     0     121.612     0.200   0.000   0.000   0.200
 C1   C2 #5      C3 #6      H3        3  20  20   5     0    -107.113     0.074   0.000   0.000   0.083
 C2   C1 #4      N1 #2      C3       20   3  10  20     4       3.832     0.027   0.000   6.000   0.000
 C2   C1 #4      N1 #2      C5       20   3  10   4     0     174.275     0.060   0.000   6.000   0.000
 C2   C3 #6      N1 #2      C5       20  20  10   4     0    -174.001     0.000   0.000   0.000   0.000
 C2   C3 #6      C4 #7      H41      20  20   1   5     0      71.057     0.029   0.000   0.000   0.361
 C2   C3 #6      C4 #7      H42      20  20   1   5     0    -173.258     0.011   0.000   0.000   0.361
 C4   C3 #6      N1 #2      C5        1  20  10   4     0      61.221     0.000   0.000   0.000   0.000
 C4   C3 #6      C2 #5      H21       1  20  20   5     0       7.033     0.403   0.067   0.081   0.347
 C4   C3 #6      C2 #5      H22       1  20  20   5     0    -124.387     0.412   0.067   0.081   0.347
 C5   N1 #2      C3 #6      H3        4  10  20   5     0     -61.978     0.000   0.000   0.000   0.000
 C6   C7 #10     O3 #12     C8        4   3   6   1     2    -179.999     0.000   0.000   5.500   0.000
 C7   O3 #12     C8 #13     C9        3   6   1   1     0     -62.820    -0.397  -0.547   0.000   0.320
 C7   O3 #12     C8 #13     C10       3   6   1   1     0     179.947     0.000  -0.547   0.000   0.320
 C7   O3 #12     C8 #13     C11       3   6   1   1     0      62.716    -0.397  -0.547   0.000   0.320
 O2   C7 #10     O3 #12     C8        7   3   6   1     0       0.152    -0.253   0.682   7.184  -0.935
 O3   C8 #13     C9 #14     H91       6   1   1   5     0    -170.865     0.039  -0.654   1.072   0.279
 O3   C8 #13     C9 #14     H92       6   1   1   5     0     -49.976     0.110  -0.654   1.072   0.279
 O3   C8 #13     C9 #14     H93       6   1   1   5     0      68.909     0.503  -0.654   1.072   0.279
 O3   C8 #13     C10 #15    H101      6   1   1   5     0     179.996     0.000  -0.654   1.072   0.279
 O3   C8 #13     C10 #15    H102      6   1   1   5     0      58.916     0.291  -0.654   1.072   0.279
 O3   C8 #13     C10 #15    H103      6   1   1   5     0     -58.921     0.291  -0.654   1.072   0.279
 O3   C8 #13     C11 #16    H111      6   1   1   5     0     -68.900     0.503  -0.654   1.072   0.279
 O3   C8 #13     C11 #16    H112      6   1   1   5     0     170.880     0.038  -0.654   1.072   0.279
 O3   C8 #13     C11 #16    H113      6   1   1   5     0      49.986     0.110  -0.654   1.072   0.279
 C9   C8 #13     C10 #15    H101      1   1   1   5     0      60.976    -0.007   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H102      1   1   1   5     0     -60.104     0.005   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H103      1   1   1   5     0    -177.941     0.000   0.639  -0.630   0.264
 C9   C8 #13     C11 #16    H111      1   1   1   5     0      56.290     0.063   0.639  -0.630   0.264
 C9   C8 #13     C11 #16    H112      1   1   1   5     0     -63.930    -0.046   0.639  -0.630   0.264
 C9   C8 #13     C11 #16    H113      1   1   1   5     0     175.176     0.001   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H91       1   1   1   5     0     -56.010     0.068   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H92       1   1   1   5     0      64.878    -0.057   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H93       1   1   1   5     0    -176.237     0.001   0.639  -0.630   0.264
 C10  C8 #13     C11 #16    H111      1   1   1   5     0     176.243     0.001   0.639  -0.630   0.264
 C10  C8 #13     C11 #16    H112      1   1   1   5     0      56.023     0.068   0.639  -0.630   0.264
 C10  C8 #13     C11 #16    H113      1   1   1   5     0     -64.871    -0.057   0.639  -0.630   0.264
 C11  C8 #13     C9 #14     H91       1   1   1   5     0      63.940    -0.046   0.639  -0.630   0.264
 C11  C8 #13     C9 #14     H92       1   1   1   5     0    -175.171     0.001   0.639  -0.630   0.264
 C11  C8 #13     C9 #14     H93       1   1   1   5     0     -56.286     0.063   0.639  -0.630   0.264
 C11  C8 #13     C10 #15    H101      1   1   1   5     0     -60.977    -0.007   0.639  -0.630   0.264
 C11  C8 #13     C10 #15    H102      1   1   1   5     0     177.943     0.000   0.639  -0.630   0.264
 C11  C8 #13     C10 #15    H103      1   1   1   5     0      60.106     0.005   0.639  -0.630   0.264
 H21  C2 #5      C3 #6      H3        5  20  20   5     0     138.307     0.334   0.000   0.000   0.424
 H22  C2 #5      C3 #6      H3        5  20  20   5     0       6.887     0.410   0.000   0.000   0.424
 H3   C3 #6      C4 #7      H41       5  20   1   5     0     -61.205     0.000   0.000   0.000   0.344
 H3   C3 #6      C4 #7      H42       5  20   1   5     0      54.480     0.007   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =     2.4985


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -11.084    12.497    38.733   -26.236   -24.582     1.001

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #2      I1 #1       3.413    1.599    3.326   -1.726    4.496  4.394  0.168 
 O1 #3      I1 #1       4.751   -0.105    0.037   -0.143    7.490  4.297  0.138 
 C1 #4      I1 #1       3.877    0.063    0.863   -0.799   -9.270  4.421  0.170 
 C2 #5      I1 #1       3.565    0.816    2.140   -1.324   -0.694  4.407  0.167 
 C3 #6      O1 #3       3.294    0.020    0.328   -0.308   -9.553  3.747  0.067 
 C4 #7      C1 #4       3.327    0.148    0.569   -0.421    8.086  3.961  0.068 
 C5 #8      I1 #1       4.035   -0.051    0.656   -0.707   -0.680  4.477  0.180 
 C5 #8      O1 #3       3.081    0.434    0.994   -0.561   -1.995  3.889  0.062 
 C5 #8      C2 #5       3.444    0.105    0.490   -0.385    0.166  4.053  0.067 
 C5 #8      C4 #7       3.294    0.299    0.813   -0.514    0.623  4.053  0.067 
 C6 #9      I1 #1       4.840   -0.150    0.065   -0.215    1.355  4.477  0.180 
 C6 #9      O1 #3       4.010   -0.059    0.042   -0.101    4.895  3.889  0.062 
 C6 #9      C1 #4       3.610    0.006    0.301   -0.295   -4.123  4.073  0.067 
 C6 #9      C2 #5       4.644   -0.043    0.011   -0.055   -0.394  4.053  0.067 
 C6 #9      C3 #6       3.721   -0.038    0.195   -0.234   -1.560  4.053  0.067 
 C6 #9      C4 #7       4.220   -0.063    0.040   -0.103   -1.551  4.053  0.067 
 C7 #10     N1 #2       3.986   -0.069    0.060   -0.129  -16.749  3.938  0.070 
 O2 #11     C5 #8       3.424    0.016    0.300   -0.284   -1.798  3.889  0.062 
 O3 #12     C5 #8       3.386    0.049    0.373   -0.324   -1.371  3.909  0.064 
 C8 #13     C6 #9       3.684   -0.029    0.220   -0.249   -1.961  4.053  0.067 
 C8 #13     O2 #11      2.849    0.863    1.649   -0.786  -13.714  3.747  0.067 
 C9 #14     C6 #9       4.318   -0.059    0.029   -0.088    0.000  4.053  0.067 
 C9 #14     C7 #10      3.023    0.833    1.613   -0.780    0.000  3.961  0.068 
 C9 #14     O2 #11      3.055    0.279    0.781   -0.501    0.000  3.747  0.067 
 C10 #15    C6 #9       4.640   -0.044    0.011   -0.055    0.000  4.053  0.067 
 C10 #15    C7 #10      3.665   -0.045    0.180   -0.225    0.000  3.961  0.068 
 C10 #15    O2 #11      4.315   -0.042    0.010   -0.053    0.000  3.747  0.067 
 C11 #16    C6 #9       4.318   -0.059    0.029   -0.088    0.000  4.053  0.067 
 C11 #16    C7 #10      3.023    0.836    1.617   -0.781    0.000  3.961  0.068 
 C11 #16    O2 #11      3.055    0.278    0.779   -0.501    0.000  3.747  0.067 
 H21 #17    I1 #1       3.188    0.702    1.336   -0.634    0.000  4.198  0.053 
 H21 #17    N1 #2       2.852    0.175    0.427   -0.252    0.000  3.563  0.030 
 H21 #17    O1 #3       3.017   -0.022    0.103   -0.125    0.000  3.280  0.036 
 H21 #17    C4 #7       2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H22 #18    I1 #1       4.585   -0.043    0.017   -0.060    0.000  4.198  0.053 
 H22 #18    N1 #2       2.886    0.142    0.375   -0.234    0.000  3.563  0.030 
 H22 #18    O1 #3       2.987   -0.016    0.117   -0.133    0.000  3.280  0.036 
 H22 #18    C4 #7       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H3 #19     I1 #1       4.067   -0.051    0.080   -0.131    0.000  4.198  0.053 
 H3 #19     C1 #4       2.761    0.357    0.682   -0.325    0.000  3.633  0.027 
 H3 #19     C5 #8       2.966    0.191    0.425   -0.235    0.000  3.763  0.025 
 H3 #19     C6 #9       3.958   -0.023    0.013   -0.036    0.000  3.763  0.025 
 H3 #19     H21 #17     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H3 #19     H22 #18     2.410    0.099    0.267   -0.168    0.000  2.970  0.022 
 H41 #20    N1 #2       3.452   -0.029    0.044   -0.073    0.000  3.563  0.030 
 H41 #20    C2 #5       3.034    0.055    0.225   -0.170    0.000  3.599  0.028 
 H41 #20    H21 #17     3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H41 #20    H3 #19      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H42 #21    N1 #2       2.863    0.164    0.410   -0.246    0.000  3.563  0.030 
 H42 #21    C2 #5       3.581   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H42 #21    C5 #8       3.189    0.043    0.190   -0.147    0.000  3.763  0.025 
 H42 #21    C6 #9       3.866   -0.024    0.018   -0.042    0.000  3.763  0.025 
 H42 #21    H3 #19      2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H91 #22    O3 #12      3.409   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H91 #22    C10 #15     2.714    0.406    0.755   -0.349    0.000  3.599  0.028 
 H91 #22    C11 #16     2.838    0.212    0.475   -0.262    0.000  3.599  0.028 
 H92 #23    C7 #10      3.240   -0.002    0.114   -0.116    0.000  3.633  0.027 
 H92 #23    O2 #11      3.475   -0.032    0.017   -0.050    0.000  3.280  0.036 
 H92 #23    O3 #12      2.662    0.207    0.507   -0.299    0.000  3.325  0.035 
 H92 #23    C10 #15     2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H92 #23    C11 #16     3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H93 #24    C7 #10      2.874    0.197    0.449   -0.251    0.000  3.633  0.027 
 H93 #24    O2 #11      2.487    0.486    0.920   -0.434    0.000  3.280  0.036 
 H93 #24    O3 #12      2.821    0.058    0.264   -0.206    0.000  3.325  0.035 
 H93 #24    C10 #15     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H93 #24    C11 #16     2.787    0.281    0.576   -0.295    0.000  3.599  0.028 
 H101 #25   O3 #12      3.346   -0.035    0.032   -0.068    0.000  3.325  0.035 
 H101 #25   C9 #14      2.763    0.318    0.630   -0.312    0.000  3.599  0.028 
 H101 #25   C11 #16     2.762    0.318    0.630   -0.312    0.000  3.599  0.028 
 H101 #25   H91 #22     2.528    0.032    0.155   -0.123    0.000  2.970  0.022 
 H102 #26   C7 #10      3.906   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H102 #26   O3 #12      2.608    0.290    0.631   -0.341    0.000  3.325  0.035 
 H102 #26   C9 #14      2.741    0.355    0.683   -0.328    0.000  3.599  0.028 
 H102 #26   C11 #16     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H102 #26   H91 #22     3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H102 #26   H92 #23     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H103 #27   C7 #10      3.906   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H103 #27   O3 #12      2.608    0.290    0.631   -0.341    0.000  3.325  0.035 
 H103 #27   C9 #14      3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H103 #27   C11 #16     2.741    0.356    0.683   -0.328    0.000  3.599  0.028 
 H111 #28   C7 #10      2.873    0.198    0.450   -0.252    0.000  3.633  0.027 
 H111 #28   O2 #11      2.488    0.485    0.919   -0.434    0.000  3.280  0.036 
 H111 #28   O3 #12      2.821    0.058    0.264   -0.206    0.000  3.325  0.035 
 H111 #28   C9 #14      2.787    0.281    0.576   -0.295    0.000  3.599  0.028 
 H111 #28   C10 #15     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H111 #28   H93 #24     2.586    0.013    0.119   -0.106    0.000  2.970  0.022 
 H112 #29   O3 #12      3.410   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H112 #29   C9 #14      2.838    0.212    0.475   -0.262    0.000  3.599  0.028 
 H112 #29   C10 #15     2.714    0.406    0.755   -0.349    0.000  3.599  0.028 
 H112 #29   H91 #22     2.698   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H112 #29   H101 #25    2.528    0.032    0.155   -0.123    0.000  2.970  0.022 
 H112 #29   H103 #27    3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H113 #30   C7 #10      3.239   -0.001    0.115   -0.116    0.000  3.633  0.027 
 H113 #30   O2 #11      3.475   -0.032    0.017   -0.049    0.000  3.280  0.036 
 H113 #30   O3 #12      2.662    0.207    0.506   -0.299    0.000  3.325  0.035 
 H113 #30   C9 #14      3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H113 #30   C10 #15     2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H113 #30   H103 #27    2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEFGIE

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2         7    N1 #3        40    N2 #4         9
 N3 #5        67    N4 #6        10    C1 #7        37    C2 #8        37
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13        1    C8 #14        3    H1 #15       28    H2 #16        5
 H3 #17        5    H41 #18      28    H42 #19      28    H5 #20        5
 H6 #21        5    H71 #22       5    H72 #23       5    H73 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OXN    O2 #2       O=CN   N1 #3       NC=C   N2 #4       N=N 
 N3 #5       N2OX   N4 #6       NC=O   C1 #7       CB     C2 #8       CB  
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CR     C8 #14      C=ON   H1 #15      HNCC   H2 #16      HC  
 H3 #17      HC     H41 #18     HNCO   H42 #19     HNCO   H5 #20      HC  
 H6 #21      HC     H71 #22     HC     H72 #23     HC     H73 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.633    O2 #2     -0.570    N1 #3     -0.458    N2 #4     -0.249
 N3 #5      0.741    N4 #6     -0.800    C1 #7      0.100    C2 #8     -0.150
 C3 #9     -0.150    C4 #10     0.086    C5 #11    -0.150    C6 #12    -0.150
 C7 #13     0.099    C8 #14     0.544    H1 #15     0.400    H2 #16     0.150
 H3 #17     0.150    H41 #18    0.370    H42 #19    0.370    H5 #20     0.150
 H6 #21     0.150    H71 #22    0.000    H72 #23    0.000    H73 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H41 #18    0.000    H42 #19    0.000    H5 #20     0.000
 H6 #21     0.000    H71 #22    0.000    H72 #23    0.000    H73 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.40441
 
 Bond Stretching          2.26246
 Angle Bending            5.67583
 Out-of-Plane Bending    -0.88848
 Stretch-Bend             0.49215
 Bond Torsion
     Rotatable Bonds      9.42558
     Ring Bonds           0.21691
     Total Torsion        9.64249
 Nonbonded
     vdW Repulsion       47.91647
     vdW Attraction     -22.31459
     Net vdW             25.60188
 Electrostatic          -12.38193
 
     RMS gradient =  1.90E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N3 #5         32   67     0      1.281    1.269    0.012     0.075     7.926
 O2 #2      C8 #14         7    3     0      1.224    1.222    0.002     0.005    12.950
 N1 #3      N2 #4         40    9     0      1.368    1.352    0.016     0.077     4.382
 N1 #3      C1 #7         40   37     0      1.405    1.398    0.007     0.024     6.168
 N1 #3      H1 #15        40   28     0      1.025    1.018    0.007     0.026     6.576
 N2 #4      N3 #5          9   67     0      1.278    1.258    0.020     0.192     6.752
 N3 #5      C7 #13        67    1     0      1.466    1.459    0.007     0.014     4.188
 N4 #6      C8 #14        10    3     0      1.368    1.369   -0.001     0.001     5.829
 N4 #6      H41 #18       10   28     0      1.012    1.015   -0.003     0.003     6.663
 N4 #6      H42 #19       10   28     0      1.009    1.015   -0.006     0.015     6.663
 C1 #7      C2 #8         37   37     0      1.401    1.374    0.027     0.281     5.573
 C1 #7      C6 #12        37   37     0      1.401    1.374    0.027     0.285     5.573
 C2 #8      C3 #9         37   37     0      1.399    1.374    0.025     0.241     5.573
 C2 #8      H2 #16        37    5     0      1.088    1.084    0.004     0.005     5.306
 C3 #9      C4 #10        37   37     0      1.398    1.374    0.024     0.226     5.573
 C3 #9      H3 #17        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #10     C5 #11        37   37     0      1.398    1.374    0.024     0.225     5.573
 C4 #10     C8 #14        37    3     1      1.487    1.457    0.030     0.282     4.488
 C5 #11     C6 #12        37   37     0      1.401    1.374    0.027     0.271     5.573
 C5 #11     H5 #20        37    5     0      1.086    1.084    0.002     0.001     5.306
 C6 #12     H6 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #13     H71 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     H72 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     H73 #24        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.2625


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #3      C1     9   40   37    0     119.089    112.751      6.338      1.040      1.236
 N2   N1 #3      H1     9   40   28    0     113.563    112.549      1.014      0.017      0.774
 C1   N1 #3      H1    37   40   28    0     115.812    110.288      5.524      0.426      0.662
 N1   N2 #4      N3    40    9   67    0     111.171    108.056      3.115      0.320      1.538
 O1   N3 #5      N2    32   67    9    0     125.237    125.531     -0.294      0.003      1.325
 O1   N3 #5      C7    32   67    1    0     119.414    119.589     -0.175      0.001      1.233
 N2   N3 #5      C7     9   67    1    0     115.338    115.581     -0.243      0.002      1.178
 C8   N4 #6      H41    3   10   28    0     115.551    120.277     -4.726      0.291      0.575
 C8   N4 #6      H42    3   10   28    0     122.088    120.277      1.811      0.041      0.575
 H41  N4 #6      H42   28   10   28    0     117.209    115.630      1.579      0.024      0.435
 N1   C1 #7      C2    40   37   37    0     119.178    121.633     -2.455      0.140      1.045
 N1   C1 #7      C6    40   37   37    0     122.403    121.633      0.770      0.014      1.045
 C2   C1 #7      C6    37   37   37    0     118.154    119.977     -1.823      0.049      0.669
 C1   C2 #8      C3    37   37   37    0     120.995    119.977      1.018      0.015      0.669
 C1   C2 #8      H2    37   37    5    0     120.290    120.571     -0.281      0.001      0.563
 C3   C2 #8      H2    37   37    5    0     118.715    120.571     -1.856      0.043      0.563
 C2   C3 #9      C4    37   37   37    0     120.281    119.977      0.304      0.001      0.669
 C2   C3 #9      H3    37   37    5    0     119.559    120.571     -1.012      0.013      0.563
 C4   C3 #9      H3    37   37    5    0     120.159    120.571     -0.412      0.002      0.563
 C3   C4 #10     C5    37   37   37    0     119.289    119.977     -0.688      0.007      0.669
 C3   C4 #10     C8    37   37    3    1     118.394    114.475      3.919      0.261      0.798
 C5   C4 #10     C8    37   37    3    1     122.298    114.475      7.823      1.012      0.798
 C4   C5 #11     C6    37   37   37    0     120.047    119.977      0.070      0.000      0.669
 C4   C5 #11     H5    37   37    5    0     121.274    120.571      0.703      0.006      0.563
 C6   C5 #11     H5    37   37    5    0     118.645    120.571     -1.926      0.046      0.563
 C1   C6 #12     C5    37   37   37    0     121.151    119.977      1.174      0.020      0.669
 C1   C6 #12     H6    37   37    5    0     120.090    120.571     -0.481      0.003      0.563
 C5   C6 #12     H6    37   37    5    0     118.756    120.571     -1.815      0.041      0.563
 N3   C7 #13     H71   67    1    5    0     109.209    106.474      2.735      0.118      0.732
 N3   C7 #13     H72   67    1    5    0     108.531    106.474      2.057      0.067      0.732
 N3   C7 #13     H73   67    1    5    0     108.643    106.474      2.169      0.074      0.732
 H71  C7 #13     H72    5    1    5    0     109.883    108.836      1.047      0.012      0.516
 H71  C7 #13     H73    5    1    5    0     109.797    108.836      0.961      0.010      0.516
 H72  C7 #13     H73    5    1    5    0     110.741    108.836      1.905      0.041      0.516
 O2   C8 #14     N4     7    3   10    0     120.677    127.152     -6.475      0.871      0.907
 O2   C8 #14     C4     7    3   37    1     121.756    119.968      1.788      0.051      0.734
 N4   C8 #14     C4    10    3   37    1     117.538    112.495      5.043      0.592      1.101

     TOTAL ANGLE STRAIN ENERGY =     5.6758


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #3      C1     9   40   37    0     119.089      6.338      0.016      0.076      0.300
 C1   N1 #3      N2    37   40    9    0     119.089      6.338      0.007      0.036      0.300
 N2   N1 #3      H1     9   40   28    0     113.563      1.014      0.016      0.012      0.300
 H1   N1 #3      N2    28   40    9    0     113.563      1.014      0.007      0.002      0.100
 C1   N1 #3      H1    37   40   28    0     115.812      5.524      0.007      0.044      0.423
 H1   N1 #3      C1    28   40   37    0     115.812      5.524      0.007      0.019      0.186
 N1   N2 #4      N3    40    9   67    0     111.171      3.115      0.016      0.037      0.300
 N3   N2 #4      N1    67    9   40    0     111.171      3.115      0.020      0.048      0.300
 O1   N3 #5      N2    32   67    9    0     125.237     -0.294      0.012     -0.003      0.300
 N2   N3 #5      O1     9   67   32    0     125.237     -0.294      0.020     -0.004      0.300
 O1   N3 #5      C7    32   67    1    0     119.414     -0.175      0.012     -0.002      0.300
 C7   N3 #5      O1     1   67   32    0     119.414     -0.175      0.007     -0.001      0.300
 N2   N3 #5      C7     9   67    1    0     115.338     -0.243      0.020     -0.004      0.300
 C7   N3 #5      N2     1   67    9    0     115.338     -0.243      0.007     -0.001      0.300
 C8   N4 #6      H41    3   10   28    0     115.551     -4.726     -0.001      0.002      0.137
 H41  N4 #6      C8    28   10    3    0     115.551     -4.726     -0.003      0.002      0.066
 C8   N4 #6      H42    3   10   28    0     122.088      1.811     -0.001     -0.001      0.137
 H42  N4 #6      C8    28   10    3    0     122.088      1.811     -0.006     -0.002      0.066
 H41  N4 #6      H42   28   10   28    0     117.209      1.579     -0.003     -0.001      0.081
 H42  N4 #6      H41   28   10   28    0     117.209      1.579     -0.006     -0.002      0.081
 N1   C1 #7      C2    40   37   37    0     119.178     -2.455      0.007     -0.041      0.901
 C2   C1 #7      N1    37   37   40    0     119.178     -2.455      0.027     -0.072      0.429
 N1   C1 #7      C6    40   37   37    0     122.403      0.770      0.007      0.013      0.901
 C6   C1 #7      N1    37   37   40    0     122.403      0.770      0.027      0.023      0.429
 C2   C1 #7      C6    37   37   37    0     118.154     -1.823      0.027      0.051     -0.411
 C6   C1 #7      C2    37   37   37    0     118.154     -1.823      0.027      0.052     -0.411
 C1   C2 #8      C3    37   37   37    0     120.995      1.018      0.027     -0.029     -0.411
 C3   C2 #8      C1    37   37   37    0     120.995      1.018      0.025     -0.026     -0.411
 C1   C2 #8      H2    37   37    5    0     120.290     -0.281      0.027     -0.005      0.250
 H2   C2 #8      C1     5   37   37    0     120.290     -0.281      0.004     -0.001      0.279
 C3   C2 #8      H2    37   37    5    0     118.715     -1.856      0.025     -0.029      0.250
 H2   C2 #8      C3     5   37   37    0     118.715     -1.856      0.004     -0.005      0.279
 C2   C3 #9      C4    37   37   37    0     120.281      0.304      0.025     -0.008     -0.411
 C4   C3 #9      C2    37   37   37    0     120.281      0.304      0.024     -0.008     -0.411
 C2   C3 #9      H3    37   37    5    0     119.559     -1.012      0.025     -0.016      0.250
 H3   C3 #9      C2     5   37   37    0     119.559     -1.012      0.005     -0.003      0.279
 C4   C3 #9      H3    37   37    5    0     120.159     -0.412      0.024     -0.006      0.250
 H3   C3 #9      C4     5   37   37    0     120.159     -0.412      0.005     -0.001      0.279
 C3   C4 #10     C5    37   37   37    0     119.289     -0.688      0.024      0.017     -0.411
 C5   C4 #10     C3    37   37   37    0     119.289     -0.688      0.024      0.017     -0.411
 C3   C4 #10     C8    37   37    3    1     118.394      3.919      0.024      0.052      0.217
 C8   C4 #10     C3     3   37   37    1     118.394      3.919      0.030      0.054      0.179
 C5   C4 #10     C8    37   37    3    1     122.298      7.823      0.024      0.103      0.217
 C8   C4 #10     C5     3   37   37    1     122.298      7.823      0.030      0.107      0.179
 C4   C5 #11     C6    37   37   37    0     120.047      0.070      0.024     -0.002     -0.411
 C6   C5 #11     C4    37   37   37    0     120.047      0.070      0.027     -0.002     -0.411
 C4   C5 #11     H5    37   37    5    0     121.274      0.703      0.024      0.011      0.250
 H5   C5 #11     C4     5   37   37    0     121.274      0.703      0.002      0.001      0.279
 C6   C5 #11     H5    37   37    5    0     118.645     -1.926      0.027     -0.032      0.250
 H5   C5 #11     C6     5   37   37    0     118.645     -1.926      0.002     -0.002      0.279
 C1   C6 #12     C5    37   37   37    0     121.151      1.174      0.027     -0.033     -0.411
 C5   C6 #12     C1    37   37   37    0     121.151      1.174      0.027     -0.032     -0.411
 C1   C6 #12     H6    37   37    5    0     120.090     -0.481      0.027     -0.008      0.250
 H6   C6 #12     C1     5   37   37    0     120.090     -0.481      0.003     -0.001      0.279
 C5   C6 #12     H6    37   37    5    0     118.756     -1.815      0.027     -0.030      0.250
 H6   C6 #12     C5     5   37   37    0     118.756     -1.815      0.003     -0.004      0.279
 N3   C7 #13     H71   67    1    5    0     109.209      2.735      0.007      0.014      0.300
 H71  C7 #13     N3     5    1   67    0     109.209      2.735      0.000      0.000      0.100
 N3   C7 #13     H72   67    1    5    0     108.531      2.057      0.007      0.011      0.300
 H72  C7 #13     N3     5    1   67    0     108.531      2.057      0.000      0.000      0.100
 N3   C7 #13     H73   67    1    5    0     108.643      2.169      0.007      0.011      0.300
 H73  C7 #13     N3     5    1   67    0     108.643      2.169      0.000      0.000      0.100
 H71  C7 #13     H72    5    1    5    0     109.883      1.047      0.000      0.000      0.115
 H72  C7 #13     H71    5    1    5    0     109.883      1.047      0.000      0.000      0.115
 H71  C7 #13     H73    5    1    5    0     109.797      0.961      0.000      0.000      0.115
 H73  C7 #13     H71    5    1    5    0     109.797      0.961      0.000      0.000      0.115
 H72  C7 #13     H73    5    1    5    0     110.741      1.905      0.000      0.000      0.115
 H73  C7 #13     H72    5    1    5    0     110.741      1.905      0.000      0.000      0.115
 O2   C8 #14     N4     7    3   10    0     120.677     -6.475      0.002     -0.030      0.771
 N4   C8 #14     O2    10    3    7    0     120.677     -6.475     -0.001      0.007      0.353
 O2   C8 #14     C4     7    3   37    2     121.756      1.788      0.002      0.008      0.707
 C4   C8 #14     O2    37    3    7    2     121.756      1.788      0.030      0.001      0.007
 N4   C8 #14     C4    10    3   37    2     117.538      5.043     -0.001     -0.005      0.300
 C4   C8 #14     N4    37    3   10    2     117.538      5.043      0.030      0.116      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4922


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   H1 #15         9 40 37 28        34.500      -0.130     -0.005
 N2   N1   H1   C1 #7          9 40 28 37       -32.682      -0.117     -0.005
 C1   N1   H1   N2 #4         37 40 28  9        33.354      -0.122     -0.005
 O1   N3   N2   C7 #13        32 67  9  1        -1.131       0.002      0.070
 O1   N3   C7   N2 #4         32 67  1  9         1.061       0.002      0.070
 N2   N3   C7   O1 #1          9 67  1 32        -1.022       0.002      0.070
 C8   N4   H41  H42 #19        3 10 28 28       -21.893      -0.200     -0.019
 C8   N4   H42  H41 #18        3 10 28 28        23.395      -0.228     -0.019
 H41  N4   H42  C8 #14        28 10 28  3       -22.226      -0.206     -0.019
 N1   C1   C2   C6 #12        40 37 37 37         5.085       0.026      0.046
 N1   C1   C6   C2 #8         40 37 37 37        -5.259       0.028      0.046
 C2   C1   C6   N1 #3         37 37 37 40         5.035       0.026      0.046
 C1   C2   C3   H2 #16        37 37 37  5        -0.101       0.000      0.015
 C1   C2   H2   C3 #9         37 37  5 37         0.100       0.000      0.015
 C3   C2   H2   C1 #7         37 37  5 37        -0.098       0.000      0.015
 C2   C3   C4   H3 #17        37 37 37  5        -0.285       0.000      0.015
 C2   C3   H3   C4 #10        37 37  5 37         0.283       0.000      0.015
 C4   C3   H3   C2 #8         37 37  5 37        -0.284       0.000      0.015
 C3   C4   C5   C8 #14        37 37 37  3        -1.366       0.001      0.027
 C3   C4   C8   C5 #11        37 37  3 37         1.354       0.001      0.027
 C5   C4   C8   C3 #9         37 37  3 37        -1.409       0.001      0.027
 C4   C5   C6   H5 #20        37 37 37  5        -1.839       0.001      0.015
 C4   C5   H5   C6 #12        37 37  5 37         1.863       0.001      0.015
 C6   C5   H5   C4 #10        37 37  5 37        -1.814       0.001      0.015
 C1   C6   C5   H6 #21        37 37 37  5         0.636       0.000      0.015
 C1   C6   H6   C5 #11        37 37  5 37        -0.630       0.000      0.015
 C5   C6   H6   C1 #7         37 37  5 37         0.621       0.000      0.015
 O2   C8   N4   C4 #10         7  3 10 37        -1.722       0.008      0.116
 O2   C8   C4   N4 #6          7  3 37 10         1.742       0.008      0.116
 N4   C8   C4   O2 #2         10  3 37  7        -1.670       0.007      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8885


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N3 #5      N2 #4      N1       32  67   9  40     0      -2.523     0.023   0.000  12.000   0.000
 O1   N3 #5      C7 #13     H71      32  67   1   5     0       3.075     0.000   0.000   0.000   0.000
 O1   N3 #5      C7 #13     H72      32  67   1   5     0    -116.702     0.000   0.000   0.000   0.000
 O1   N3 #5      C7 #13     H73      32  67   1   5     0     122.815     0.000   0.000   0.000   0.000
 O2   C8 #14     N4 #6      H41       7   3  10  28     0       6.379     1.051   1.435   4.975  -0.454
 O2   C8 #14     N4 #6      H42       7   3  10  28     0     160.268     0.498   1.435   4.975  -0.454
 O2   C8 #14     C4 #10     C3        7   3  37  37     1     -19.109     0.242   0.000   2.256   0.000
 O2   C8 #14     C4 #10     C5        7   3  37  37     1     159.289     0.282   0.000   2.256   0.000
 N1   N2 #4      N3 #5      C7       40   9  67   1     0     178.729     0.006   0.000  12.000   0.000
 N1   C1 #7      C2 #8      C3       40  37  37  37     0    -177.141     0.017   0.000   7.000   0.000
 N1   C1 #7      C2 #8      H2       40  37  37   5     0       2.742     0.016   0.000   7.000   0.000
 N1   C1 #7      C6 #12     C5       40  37  37  37     0     176.974     0.020   0.000   7.000   0.000
 N1   C1 #7      C6 #12     H6       40  37  37   5     0      -2.290     0.011   0.000   7.000   0.000
 N2   N1 #3      C1 #7      C2        9  40  37  37     0    -165.760     0.242   0.000   4.000   0.000
 N2   N1 #3      C1 #7      C6        9  40  37  37     0      20.266     0.480   0.000   4.000   0.000
 N2   N3 #5      C7 #13     H71       9  67   1   5     0    -178.099     0.000   0.000   0.000   0.000
 N2   N3 #5      C7 #13     H72       9  67   1   5     0      62.124     0.000   0.000   0.000   0.000
 N2   N3 #5      C7 #13     H73       9  67   1   5     0     -58.359     0.000   0.000   0.000   0.000
 N3   N2 #4      N1 #3      C1       67   9  40  37     0     151.787     0.805   0.000   3.600   0.000
 N3   N2 #4      N1 #3      H1       67   9  40  28     0       9.952     0.108   0.000   3.600   0.000
 N4   C8 #14     C4 #10     C3       10   3  37  37     1     158.926     0.323   0.000   2.500   0.000
 N4   C8 #14     C4 #10     C5       10   3  37  37     1     -22.676     0.372   0.000   2.500   0.000
 C1   C2 #8      C3 #9      C4       37  37  37  37     0       0.716     0.001   0.000   7.000   0.000
 C1   C2 #8      C3 #9      H3       37  37  37   5     0    -179.611     0.000   0.000   7.000   0.000
 C1   C6 #12     C5 #11     C4       37  37  37  37     0      -0.773     0.001   0.000   7.000   0.000
 C1   C6 #12     C5 #11     H5       37  37  37   5     0    -178.677     0.004   0.000   7.000   0.000
 C2   C1 #7      N1 #3      H1       37  37  40  28     0     -24.750     3.276   0.715   2.628   3.355
 C2   C1 #7      C6 #12     C5       37  37  37  37     0       2.942     0.018   0.000   7.000   0.000
 C2   C1 #7      C6 #12     H6       37  37  37   5     0    -176.323     0.029   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C5       37  37  37  37     0       1.516     0.005   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C8       37  37  37   3     0     179.963     0.000   0.000   7.000   0.000
 C3   C2 #8      C1 #7      C6       37  37  37  37     0      -2.911     0.018   0.000   7.000   0.000
 C3   C4 #10     C5 #11     C6       37  37  37  37     0      -1.487     0.005   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H5       37  37  37   5     0     176.361     0.028   0.000   7.000   0.000
 C4   C3 #9      C2 #8      H2       37  37  37   5     0    -179.169     0.001   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H6       37  37  37   5     0     178.501     0.005   0.000   7.000   0.000
 C4   C8 #14     N4 #6      H41      37   3  10  28     2    -171.679     0.126   0.000   6.000   0.000
 C4   C8 #14     N4 #6      H42      37   3  10  28     2     -17.789     0.560   0.000   6.000   0.000
 C5   C4 #10     C3 #9      H3       37  37  37   5     0    -178.155     0.007   0.000   7.000   0.000
 C6   C1 #7      N1 #3      H1       37  37  40  28     0     161.276     1.033   0.715   2.628   3.355
 C6   C1 #7      C2 #8      H2       37  37  37   5     0     176.973     0.020   0.000   7.000   0.000
 C6   C5 #11     C4 #10     C8       37  37  37   3     0    -179.871     0.000   0.000   7.000   0.000
 C8   C4 #10     C3 #9      H3        3  37  37   5     0       0.293     0.000   0.000   7.000   0.000
 C8   C4 #10     C5 #11     H5        3  37  37   5     0      -2.023     0.009   0.000   7.000   0.000
 H2   C2 #8      C3 #9      H3        5  37  37   5     0       0.504     0.001   0.000   7.000   0.000
 H5   C5 #11     C6 #12     H6        5  37  37   5     0       0.597     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.6425


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    22.646    25.602    47.916   -22.315   -12.382     9.426

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #1       2.522    4.030    5.944   -1.915   28.071  3.767  0.072 
 C1 #7      O1 #1       3.835   -0.062    0.095   -0.157   -5.411  3.955  0.064 
 C1 #7      N3 #5       3.439    0.097    0.477   -0.380    5.290  4.035  0.067 
 C2 #8      O2 #2       4.219   -0.051    0.023   -0.075    6.651  3.916  0.061 
 C2 #8      N2 #4       3.653   -0.029    0.217   -0.246    2.512  4.015  0.066 
 C2 #8      N3 #5       4.519   -0.049    0.015   -0.064   -8.079  4.035  0.067 
 C3 #9      O2 #2       2.828    1.513    2.511   -0.998    7.398  3.916  0.061 
 C3 #9      N1 #3       3.710   -0.036    0.207   -0.243    4.551  4.055  0.068 
 C3 #9      N4 #6       3.677   -0.026    0.230   -0.257    8.018  4.055  0.068 
 C4 #10     N1 #3       4.230   -0.064    0.039   -0.103   -3.063  4.055  0.068 
 C4 #10     C1 #7       2.826    3.553    5.280   -1.727    0.747  4.193  0.068 
 C5 #11     O2 #2       3.615   -0.039    0.166   -0.205    5.810  3.916  0.061 
 C5 #11     N1 #3       3.738   -0.042    0.188   -0.231    4.516  4.055  0.068 
 C5 #11     N2 #4       4.247   -0.060    0.032   -0.092    2.886  4.015  0.066 
 C5 #11     N4 #6       2.905    1.852    3.023   -1.171   10.112  4.055  0.068 
 C5 #11     C2 #8       2.788    4.053    5.934   -1.880    1.974  4.193  0.068 
 C6 #12     N2 #4       2.852    1.995    3.203   -1.209    3.205  4.015  0.066 
 C6 #12     N3 #5       4.082   -0.067    0.058   -0.125   -8.933  4.035  0.067 
 C6 #12     N4 #6       4.292   -0.061    0.033   -0.094    9.177  4.055  0.068 
 C6 #12     C3 #9       2.784    4.113    6.011   -1.898    1.977  4.193  0.068 
 C7 #13     N1 #3       3.538   -0.023    0.246   -0.270   -3.147  3.914  0.070 
 C7 #13     C1 #7       4.673   -0.043    0.011   -0.054    0.696  4.075  0.067 
 C8 #14     C1 #7       4.313   -0.061    0.034   -0.095    4.139  4.095  0.067 
 C8 #14     C2 #8       3.773   -0.041    0.187   -0.228   -5.314  4.095  0.067 
 C8 #14     C6 #12      3.805   -0.048    0.169   -0.216   -5.270  4.095  0.067 
 H1 #15     O1 #1       2.034    0.078    0.219   -0.141  -40.350  2.494  0.019 
 H1 #15     N3 #5       2.261    0.007    0.090   -0.083   31.941  2.582  0.017 
 H1 #15     C2 #8       2.593    0.394    0.758   -0.364   -5.654  3.403  0.031 
 H1 #15     C6 #12      3.331   -0.031    0.041   -0.072   -4.420  3.403  0.031 
 H2 #16     N1 #3       2.651    0.513    0.916   -0.403   -6.334  3.563  0.030 
 H2 #16     C4 #10      3.402   -0.005    0.095   -0.100    0.933  3.793  0.025 
 H2 #16     C5 #11      3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H2 #16     C6 #12      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H2 #16     H1 #15      2.408    0.020    0.131   -0.111    8.107  2.792  0.021 
 H3 #17     O2 #2       2.542    0.357    0.735   -0.378  -10.954  3.280  0.036 
 H3 #17     C1 #7       3.417   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H3 #17     C5 #11      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #17     C6 #12      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H3 #17     C8 #14      2.678    0.534    0.929   -0.395    7.447  3.633  0.027 
 H3 #17     H2 #16      2.459    0.066    0.213   -0.147    2.234  2.970  0.022 
 H41 #18    O2 #2       2.436   -0.019    0.020   -0.039  -21.132  2.443  0.019 
 H41 #18    C4 #10      3.342   -0.031    0.039   -0.070    2.342  3.403  0.031 
 H42 #19    C4 #10      2.653    0.283    0.597   -0.315    2.938  3.403  0.031 
 H42 #19    C5 #11      2.681    0.240    0.534   -0.294   -6.748  3.403  0.031 
 H5 #20     N4 #6       2.647    0.524    0.931   -0.407  -14.776  3.563  0.030 
 H5 #20     C1 #7       3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H5 #20     C2 #8       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H5 #20     C3 #9       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H5 #20     C8 #14      2.776    0.332    0.645   -0.313    7.188  3.633  0.027 
 H5 #20     H42 #19     2.217    0.142    0.331   -0.189    8.130  2.792  0.021 
 H6 #21     N1 #3       2.711    0.381    0.730   -0.349   -6.197  3.563  0.030 
 H6 #21     N2 #4       2.564    0.627    1.084   -0.457   -4.744  3.489  0.031 
 H6 #21     N3 #5       3.806   -0.026    0.011   -0.037    9.571  3.526  0.030 
 H6 #21     C2 #8       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #21     C3 #9       3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H6 #21     C4 #10      3.401   -0.004    0.096   -0.100    0.933  3.793  0.025 
 H6 #21     H5 #20      2.444    0.075    0.228   -0.153    2.247  2.970  0.022 
 H71 #22    O1 #1       2.456    0.762    1.293   -0.531    0.000  3.368  0.034 
 H71 #22    N2 #4       3.227   -0.021    0.083   -0.104    0.000  3.489  0.031 
 H72 #23    O1 #1       3.053   -0.013    0.117   -0.131    0.000  3.368  0.034 
 H72 #23    N2 #4       2.619    0.479    0.879   -0.399    0.000  3.489  0.031 
 H73 #24    O1 #1       3.089   -0.019    0.102   -0.121    0.000  3.368  0.034 
 H73 #24    N1 #3       3.857   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H73 #24    N2 #4       2.595    0.542    0.965   -0.424    0.000  3.489  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEFLEF

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N           8
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          13
      PI PAIR ON SP2-N          19
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C7 #1         1    N1 #2        10    N11 #3       45    O12 #4       32
 O13 #5       32    C2 #6         3    O21 #7        7    N3 #8        10
 C31 #9        3    C33 #10       1    O32 #11       7    C8 #12        1
 N4 #13       10    N41 #14      45    O43 #15      32    O42 #16      32
 C5 #17        3    O51 #18       7    N6 #19       10    C61 #20       3
 C62 #21       1    O63 #22       7    H1 #23        5    H2 #24        5
 H3 #25        5    H4 #26        5    H5 #27        5    H6 #28        5
 H7 #29        5    H8 #30        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C7 #1       CR     N1 #2       NC=O   N11 #3      NO2    O12 #4      O2N 
 O13 #5      O2N    C2 #6       CONN   O21 #7      O=CN   N3 #8       NC=O
 C31 #9      C=ON   C33 #10     CR     O32 #11     O=CN   C8 #12      CR  
 N4 #13      NC=O   N41 #14     NO2    O43 #15     O2N    O42 #16     O2N 
 C5 #17      CONN   O51 #18     O=CN   N6 #19      NC=O   C61 #20     C=ON
 C62 #21     CR     O63 #22     O=CN   H1 #23      HC     H2 #24      HC  
 H3 #25      HC     H4 #26      HC     H5 #27      HC     H6 #28      HC  
 H7 #29      HC     H8 #30      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C7 #1      0.600    N1 #2     -0.344    N11 #3     1.024    O12 #4    -0.520
 O13 #5    -0.520    C2 #6      0.690    O21 #7    -0.570    N3 #8     -0.420
 C31 #9     0.569    C33 #10    0.061    O32 #11   -0.570    C8 #12     0.600
 N4 #13    -0.344    N41 #14    1.024    O43 #15   -0.520    O42 #16   -0.520
 C5 #17     0.690    O51 #18   -0.570    N6 #19    -0.420    C61 #20    0.569
 C62 #21    0.061    O63 #22   -0.570    H1 #23     0.000    H2 #24     0.000
 H3 #25     0.000    H4 #26     0.000    H5 #27     0.000    H6 #28     0.000
 H7 #29     0.000    H8 #30     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C7 #1      0.000    N1 #2      0.000    N11 #3     0.000    O12 #4     0.000
 O13 #5     0.000    C2 #6      0.000    O21 #7     0.000    N3 #8      0.000
 C31 #9     0.000    C33 #10    0.000    O32 #11    0.000    C8 #12     0.000
 N4 #13     0.000    N41 #14    0.000    O43 #15    0.000    O42 #16    0.000
 C5 #17     0.000    O51 #18    0.000    N6 #19     0.000    C61 #20    0.000
 C62 #21    0.000    O63 #22    0.000    H1 #23     0.000    H2 #24     0.000
 H3 #25     0.000    H4 #26     0.000    H5 #27     0.000    H6 #28     0.000
 H7 #29     0.000    H8 #30     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -296.27657
 
 Bond Stretching          2.72012
 Angle Bending           31.14536
 Out-of-Plane Bending    -4.93542
 Stretch-Bend            -4.33237
 Bond Torsion
     Rotatable Bonds     10.60822
     Ring Bonds          18.44929
     Total Torsion       29.05751
 Nonbonded
     vdW Repulsion       74.56174
     vdW Attraction     -43.85261
     Net vdW             30.70913
 Electrostatic         -380.64089
 
     RMS gradient =  2.63E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C7 #1      N1 #2          1   10     0      1.435    1.436   -0.001     0.001     4.664
 C7 #1      C8 #12         1    1     0      1.537    1.508    0.029     0.238     4.258
 C7 #1      N6 #19         1   10     0      1.451    1.436    0.015     0.072     4.664
 C7 #1      H2 #24         1    5     0      1.097    1.093    0.004     0.007     4.766
 N1 #2      N11 #3        10   45     0      1.389    1.402   -0.013     0.043     3.524
 N1 #2      C2 #6         10    3     0      1.385    1.369    0.016     0.109     5.829
 N11 #3     O12 #4        45   32     0      1.230    1.233   -0.003     0.005     9.420
 N11 #3     O13 #5        45   32     0      1.226    1.233   -0.007     0.036     9.420
 C2 #6      O21 #7         3    7     0      1.219    1.222   -0.003     0.009    12.950
 C2 #6      N3 #8          3   10     0      1.414    1.369    0.045     0.780     5.829
 N3 #8      C31 #9        10    3     0      1.380    1.369    0.011     0.051     5.829
 N3 #8      C8 #12        10    1     0      1.451    1.436    0.015     0.072     4.664
 C31 #9     C33 #10        3    1     0      1.506    1.492    0.014     0.062     4.190
 C31 #9     O32 #11        3    7     0      1.230    1.222    0.008     0.065    12.950
 C33 #10    H6 #28         1    5     0      1.093    1.093    0.000     0.000     4.766
 C33 #10    H7 #29         1    5     0      1.094    1.093    0.001     0.000     4.766
 C33 #10    H8 #30         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #12     N4 #13         1   10     0      1.435    1.436   -0.001     0.001     4.664
 C8 #12     H1 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 N4 #13     N41 #14       10   45     0      1.389    1.402   -0.013     0.043     3.524
 N4 #13     C5 #17        10    3     0      1.385    1.369    0.016     0.109     5.829
 N41 #14    O43 #15       45   32     0      1.230    1.233   -0.003     0.005     9.420
 N41 #14    O42 #16       45   32     0      1.226    1.233   -0.007     0.037     9.420
 C5 #17     O51 #18        3    7     0      1.219    1.222   -0.003     0.010    12.950
 C5 #17     N6 #19         3   10     0      1.414    1.369    0.045     0.782     5.829
 N6 #19     C61 #20       10    3     0      1.380    1.369    0.011     0.050     5.829
 C61 #20    C62 #21        3    1     0      1.507    1.492    0.015     0.062     4.190
 C61 #20    O63 #22        3    7     0      1.230    1.222    0.008     0.065    12.950
 C62 #21    H3 #25         1    5     0      1.093    1.093    0.000     0.000     4.766
 C62 #21    H4 #26         1    5     0      1.094    1.093    0.001     0.000     4.766
 C62 #21    H5 #27         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.7201


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C7 #1      C8    10    1    1    0     101.552    109.960     -8.408      1.723      1.050
 N1   C7 #1      N6    10    1   10    0     114.639    111.995      2.644      0.179      1.191
 N1   C7 #1      H2    10    1    5    0     109.132    107.646      1.486      0.035      0.740
 C8   C7 #1      N6     1    1   10    0     105.040    109.960     -4.920      0.576      1.050
 C8   C7 #1      H2     1    1    5    0     110.673    110.549      0.124      0.000      0.636
 N6   C7 #1      H2    10    1    5    0     114.870    107.646      7.224      0.804      0.740
 C7   N1 #2      N11    1   10   45    0     118.783    109.599      9.184      2.194      1.268
 C7   N1 #2      C2     1   10    3    0     112.277    119.600     -7.323      1.015      0.821
 N11  N1 #2      C2    45   10    3    0     122.752    113.447      9.305      2.151      1.212
 N1   N11 #3     O12   10   45   32    0     114.686    112.194      2.492      0.211      1.578
 N1   N11 #3     O13   10   45   32    0     116.997    112.194      4.803      0.771      1.578
 O12  N11 #3     O13   32   45   32    0     128.297    128.036      0.261      0.002      1.467
 N1   C2 #6      O21   10    3    7    0     128.638    127.152      1.486      0.043      0.907
 N1   C2 #6      N3    10    3   10    0     107.553    114.923     -7.370      2.018      1.612
 O21  C2 #6      N3     7    3   10    0     123.776    127.152     -3.376      0.232      0.907
 C2   N3 #8      C31    3   10    3    0     119.188    120.274     -1.086      0.018      0.709
 C2   N3 #8      C8     3   10    1    0     108.857    119.600    -10.743      2.233      0.821
 C31  N3 #8      C8     3   10    1    0     117.984    119.600     -1.616      0.048      0.821
 N3   C31 #9     C33   10    3    1    0     116.747    112.735      4.012      0.337      0.984
 N3   C31 #9     O32   10    3    7    0     121.489    127.152     -5.663      0.663      0.907
 C33  C31 #9     O32    1    3    7    0     121.685    124.410     -2.725      0.156      0.938
 C31  C33 #10    H6     3    1    5    0     109.720    108.385      1.335      0.025      0.650
 C31  C33 #10    H7     3    1    5    0     108.925    108.385      0.540      0.004      0.650
 C31  C33 #10    H8     3    1    5    0     111.015    108.385      2.630      0.097      0.650
 H6   C33 #10    H7     5    1    5    0     109.348    108.836      0.512      0.003      0.516
 H6   C33 #10    H8     5    1    5    0     110.088    108.836      1.252      0.018      0.516
 H7   C33 #10    H8     5    1    5    0     107.699    108.836     -1.137      0.015      0.516
 C7   C8 #12     N3     1    1   10    0     105.038    109.960     -4.922      0.577      1.050
 C7   C8 #12     N4     1    1   10    0     101.549    109.960     -8.411      1.724      1.050
 C7   C8 #12     H1     1    1    5    0     110.679    110.549      0.130      0.000      0.636
 N3   C8 #12     N4    10    1   10    0     114.633    111.995      2.638      0.178      1.191
 N3   C8 #12     H1    10    1    5    0     114.874    107.646      7.228      0.805      0.740
 N4   C8 #12     H1    10    1    5    0     109.133    107.646      1.487      0.036      0.740
 C8   N4 #13     N41    1   10   45    0     118.783    109.599      9.184      2.194      1.268
 C8   N4 #13     C5     1   10    3    0     112.278    119.600     -7.322      1.014      0.821
 N41  N4 #13     C5    45   10    3    0     122.750    113.447      9.303      2.150      1.212
 N4   N41 #14    O43   10   45   32    0     114.684    112.194      2.490      0.211      1.578
 N4   N41 #14    O42   10   45   32    0     116.998    112.194      4.804      0.771      1.578
 O43  N41 #14    O42   32   45   32    0     128.298    128.036      0.262      0.002      1.467
 N4   C5 #17     O51   10    3    7    0     128.639    127.152      1.487      0.043      0.907
 N4   C5 #17     N6    10    3   10    0     107.550    114.923     -7.373      2.020      1.612
 O51  C5 #17     N6     7    3   10    0     123.778    127.152     -3.374      0.232      0.907
 C7   N6 #19     C5     1   10    3    0     108.856    119.600    -10.744      2.234      0.821
 C7   N6 #19     C61    1   10    3    0     117.988    119.600     -1.612      0.047      0.821
 C5   N6 #19     C61    3   10    3    0     119.193    120.274     -1.081      0.018      0.709
 N6   C61 #20    C62   10    3    1    0     116.744    112.735      4.009      0.337      0.984
 N6   C61 #20    O63   10    3    7    0     121.491    127.152     -5.661      0.662      0.907
 C62  C61 #20    O63    1    3    7    0     121.685    124.410     -2.725      0.156      0.938
 C61  C62 #21    H3     3    1    5    0     109.718    108.385      1.333      0.025      0.650
 C61  C62 #21    H4     3    1    5    0     108.923    108.385      0.538      0.004      0.650
 C61  C62 #21    H5     3    1    5    0     111.019    108.385      2.634      0.097      0.650
 H3   C62 #21    H4     5    1    5    0     109.340    108.836      0.504      0.003      0.516
 H3   C62 #21    H5     5    1    5    0     110.090    108.836      1.254      0.018      0.516
 H4   C62 #21    H5     5    1    5    0     107.704    108.836     -1.132      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =    31.1454


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C7 #1      C8    10    1    1    0     101.552     -8.408     -0.001      0.010      0.338
 C8   C7 #1      N1     1    1   10    0     101.552     -8.408      0.029     -0.113      0.187
 N1   C7 #1      N6    10    1   10    0     114.639      2.644     -0.001     -0.003      0.300
 N6   C7 #1      N1    10    1   10    0     114.639      2.644      0.015      0.030      0.300
 N1   C7 #1      H2    10    1    5    0     109.132      1.486     -0.001     -0.001      0.261
 H2   C7 #1      N1     5    1   10    0     109.132      1.486      0.004      0.001      0.043
 C8   C7 #1      N6     1    1   10    0     105.040     -4.920      0.029     -0.066      0.187
 N6   C7 #1      C8    10    1    1    0     105.040     -4.920      0.015     -0.062      0.338
 C8   C7 #1      H2     1    1    5    0     110.673      0.124      0.029      0.002      0.227
 H2   C7 #1      C8     5    1    1    0     110.673      0.124      0.004      0.000      0.070
 N6   C7 #1      H2    10    1    5    0     114.870      7.224      0.015      0.070      0.261
 H2   C7 #1      N6     5    1   10    0     114.870      7.224      0.004      0.003      0.043
 C7   N1 #2      N11    1   10   45    0     118.783      9.184     -0.001     -0.010      0.300
 N11  N1 #2      C7    45   10    1    0     118.783      9.184     -0.013     -0.089      0.300
 C7   N1 #2      C2     1   10    3    0     112.277     -7.323     -0.001     -0.001     -0.021
 C2   N1 #2      C7     3   10    1    0     112.277     -7.323      0.016     -0.103      0.340
 N11  N1 #2      C2    45   10    3    0     122.752      9.305     -0.013     -0.090      0.300
 C2   N1 #2      N11    3   10   45    0     122.752      9.305      0.016      0.115      0.300
 N1   N11 #3     O12   10   45   32    0     114.686      2.492     -0.013     -0.024      0.300
 O12  N11 #3     N1    32   45   10    0     114.686      2.492     -0.003     -0.005      0.300
 N1   N11 #3     O13   10   45   32    0     116.997      4.803     -0.013     -0.046      0.300
 O13  N11 #3     N1    32   45   10    0     116.997      4.803     -0.007     -0.026      0.300
 O12  N11 #3     O13   32   45   32    0     128.297      0.261     -0.003     -0.001      0.300
 O13  N11 #3     O12   32   45   32    0     128.297      0.261     -0.007     -0.001      0.300
 N1   C2 #6      O21   10    3    7    0     128.638      1.486      0.016      0.022      0.353
 O21  C2 #6      N1     7    3   10    0     128.638      1.486     -0.003     -0.009      0.771
 N1   C2 #6      N3    10    3   10    0     107.553     -7.370      0.016     -0.319      1.050
 N3   C2 #6      N1    10    3   10    0     107.553     -7.370      0.045     -0.876      1.050
 O21  C2 #6      N3     7    3   10    0     123.776     -3.376     -0.003      0.021      0.771
 N3   C2 #6      O21   10    3    7    0     123.776     -3.376      0.045     -0.135      0.353
 C2   N3 #8      C31    3   10    3    0     119.188     -1.086      0.045      0.027     -0.219
 C31  N3 #8      C2     3   10    3    0     119.188     -1.086      0.011      0.007     -0.219
 C2   N3 #8      C8     3   10    1    0     108.857    -10.743      0.045     -0.414      0.340
 C8   N3 #8      C2     1   10    3    0     108.857    -10.743      0.015      0.008     -0.021
 C31  N3 #8      C8     3   10    1    0     117.984     -1.616      0.011     -0.015      0.340
 C8   N3 #8      C31    1   10    3    0     117.984     -1.616      0.015      0.001     -0.021
 N3   C31 #9     C33   10    3    1    0     116.747      4.012      0.011      0.082      0.732
 C33  C31 #9     N3     1    3   10    0     116.747      4.012      0.014      0.033      0.223
 N3   C31 #9     O32   10    3    7    0     121.489     -5.663      0.011     -0.056      0.353
 O32  C31 #9     N3     7    3   10    0     121.489     -5.663      0.008     -0.093      0.771
 C33  C31 #9     O32    1    3    7    0     121.685     -2.725      0.014     -0.015      0.154
 O32  C31 #9     C33    7    3    1    0     121.685     -2.725      0.008     -0.049      0.856
 C31  C33 #10    H6     3    1    5    0     109.720      1.335      0.014      0.008      0.157
 H6   C33 #10    C31    5    1    3    0     109.720      1.335      0.000      0.000      0.115
 C31  C33 #10    H7     3    1    5    0     108.925      0.540      0.014      0.003      0.157
 H7   C33 #10    C31    5    1    3    0     108.925      0.540      0.001      0.000      0.115
 C31  C33 #10    H8     3    1    5    0     111.015      2.630      0.014      0.015      0.157
 H8   C33 #10    C31    5    1    3    0     111.015      2.630      0.000      0.000      0.115
 H6   C33 #10    H7     5    1    5    0     109.348      0.512      0.000      0.000      0.115
 H7   C33 #10    H6     5    1    5    0     109.348      0.512      0.001      0.000      0.115
 H6   C33 #10    H8     5    1    5    0     110.088      1.252      0.000      0.000      0.115
 H8   C33 #10    H6     5    1    5    0     110.088      1.252      0.000      0.000      0.115
 H7   C33 #10    H8     5    1    5    0     107.699     -1.137      0.001      0.000      0.115
 H8   C33 #10    H7     5    1    5    0     107.699     -1.137      0.000      0.000      0.115
 C7   C8 #12     N3     1    1   10    0     105.038     -4.922      0.029     -0.066      0.187
 N3   C8 #12     C7    10    1    1    0     105.038     -4.922      0.015     -0.062      0.338
 C7   C8 #12     N4     1    1   10    0     101.549     -8.411      0.029     -0.113      0.187
 N4   C8 #12     C7    10    1    1    0     101.549     -8.411     -0.001      0.010      0.338
 C7   C8 #12     H1     1    1    5    0     110.679      0.130      0.029      0.002      0.227
 H1   C8 #12     C7     5    1    1    0     110.679      0.130      0.004      0.000      0.070
 N3   C8 #12     N4    10    1   10    0     114.633      2.638      0.015      0.030      0.300
 N4   C8 #12     N3    10    1   10    0     114.633      2.638     -0.001     -0.003      0.300
 N3   C8 #12     H1    10    1    5    0     114.874      7.228      0.015      0.071      0.261
 H1   C8 #12     N3     5    1   10    0     114.874      7.228      0.004      0.003      0.043
 N4   C8 #12     H1    10    1    5    0     109.133      1.487     -0.001     -0.001      0.261
 H1   C8 #12     N4     5    1   10    0     109.133      1.487      0.004      0.001      0.043
 C8   N4 #13     N41    1   10   45    0     118.783      9.184     -0.001     -0.009      0.300
 N41  N4 #13     C8    45   10    1    0     118.783      9.184     -0.013     -0.089      0.300
 C8   N4 #13     C5     1   10    3    0     112.278     -7.322     -0.001     -0.001     -0.021
 C5   N4 #13     C8     3   10    1    0     112.278     -7.322      0.016     -0.103      0.340
 N41  N4 #13     C5    45   10    3    0     122.750      9.303     -0.013     -0.090      0.300
 C5   N4 #13     N41    3   10   45    0     122.750      9.303      0.016      0.115      0.300
 N4   N41 #14    O43   10   45   32    0     114.684      2.490     -0.013     -0.024      0.300
 O43  N41 #14    N4    32   45   10    0     114.684      2.490     -0.003     -0.005      0.300
 N4   N41 #14    O42   10   45   32    0     116.998      4.804     -0.013     -0.046      0.300
 O42  N41 #14    N4    32   45   10    0     116.998      4.804     -0.007     -0.027      0.300
 O43  N41 #14    O42   32   45   32    0     128.298      0.262     -0.003     -0.001      0.300
 O42  N41 #14    O43   32   45   32    0     128.298      0.262     -0.007     -0.001      0.300
 N4   C5 #17     O51   10    3    7    0     128.639      1.487      0.016      0.022      0.353
 O51  C5 #17     N4     7    3   10    0     128.639      1.487     -0.003     -0.009      0.771
 N4   C5 #17     N6    10    3   10    0     107.550     -7.373      0.016     -0.319      1.050
 N6   C5 #17     N4    10    3   10    0     107.550     -7.373      0.045     -0.878      1.050
 O51  C5 #17     N6     7    3   10    0     123.778     -3.374     -0.003      0.021      0.771
 N6   C5 #17     O51   10    3    7    0     123.778     -3.374      0.045     -0.135      0.353
 C7   N6 #19     C5     1   10    3    0     108.856    -10.744      0.015      0.008     -0.021
 C5   N6 #19     C7     3   10    1    0     108.856    -10.744      0.045     -0.414      0.340
 C7   N6 #19     C61    1   10    3    0     117.988     -1.612      0.015      0.001     -0.021
 C61  N6 #19     C7     3   10    1    0     117.988     -1.612      0.011     -0.015      0.340
 C5   N6 #19     C61    3   10    3    0     119.193     -1.081      0.045      0.027     -0.219
 C61  N6 #19     C5     3   10    3    0     119.193     -1.081      0.011      0.007     -0.219
 N6   C61 #20    C62   10    3    1    0     116.744      4.009      0.011      0.082      0.732
 C62  C61 #20    N6     1    3   10    0     116.744      4.009      0.015      0.033      0.223
 N6   C61 #20    O63   10    3    7    0     121.491     -5.661      0.011     -0.056      0.353
 O63  C61 #20    N6     7    3   10    0     121.491     -5.661      0.008     -0.092      0.771
 C62  C61 #20    O63    1    3    7    0     121.685     -2.725      0.015     -0.015      0.154
 O63  C61 #20    C62    7    3    1    0     121.685     -2.725      0.008     -0.049      0.856
 C61  C62 #21    H3     3    1    5    0     109.718      1.333      0.015      0.008      0.157
 H3   C62 #21    C61    5    1    3    0     109.718      1.333      0.000      0.000      0.115
 C61  C62 #21    H4     3    1    5    0     108.923      0.538      0.015      0.003      0.157
 H4   C62 #21    C61    5    1    3    0     108.923      0.538      0.001      0.000      0.115
 C61  C62 #21    H5     3    1    5    0     111.019      2.634      0.015      0.015      0.157
 H5   C62 #21    C61    5    1    3    0     111.019      2.634      0.000      0.000      0.115
 H3   C62 #21    H4     5    1    5    0     109.340      0.504      0.000      0.000      0.115
 H4   C62 #21    H3     5    1    5    0     109.340      0.504      0.001      0.000      0.115
 H3   C62 #21    H5     5    1    5    0     110.090      1.254      0.000      0.000      0.115
 H5   C62 #21    H3     5    1    5    0     110.090      1.254      0.000      0.000      0.115
 H4   C62 #21    H5     5    1    5    0     107.704     -1.132      0.001      0.000      0.115
 H5   C62 #21    H4     5    1    5    0     107.704     -1.132      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.3324


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C7   N1   N11  C2 #6          1 10 45  3       -24.715      -0.268     -0.020
 C7   N1   C2   N11 #3         1 10  3 45        23.329      -0.239     -0.020
 N11  N1   C2   C7 #1         45 10  3  1       -25.831      -0.293     -0.020
 N1   N11  O12  O13 #5        10 45 32 32         1.321       0.006      0.150
 N1   N11  O13  O12 #4        10 45 32 32        -1.347       0.006      0.150
 O12  N11  O13  N1 #2         32 45 32 10         1.529       0.008      0.150
 N1   C2   O21  N3 #8         10  3  7 10         1.974       0.010      0.113
 N1   C2   N3   O21 #7        10  3 10  7        -1.617       0.006      0.113
 O21  C2   N3   N1 #2          7  3 10 10         1.855       0.009      0.113
 C2   N3   C31  C8 #12         3 10  3  1       -38.056      -0.635     -0.020
 C2   N3   C8   C31 #9         3 10  1  3        34.658      -0.527     -0.020
 C31  N3   C8   C2 #6          3 10  1  3       -37.547      -0.618     -0.020
 N3   C31  C33  O32 #11       10  3  1  7        -2.714       0.021      0.129
 N3   C31  O32  C33 #10       10  3  7  1         2.842       0.023      0.129
 C33  C31  O32  N3 #8          1  3  7 10        -2.848       0.023      0.129
 C8   N4   N41  C5 #17         1 10 45  3       -24.717      -0.268     -0.020
 C8   N4   C5   N41 #14        1 10  3 45        23.331      -0.239     -0.020
 N41  N4   C5   C8 #12        45 10  3  1       -25.833      -0.293     -0.020
 N4   N41  O43  O42 #16       10 45 32 32         1.324       0.006      0.150
 N4   N41  O42  O43 #15       10 45 32 32        -1.350       0.006      0.150
 O43  N41  O42  N4 #13        32 45 32 10         1.533       0.008      0.150
 N4   C5   O51  N6 #19        10  3  7 10         1.962       0.010      0.113
 N4   C5   N6   O51 #18       10  3 10  7        -1.608       0.006      0.113
 O51  C5   N6   N4 #13         7  3 10 10         1.844       0.008      0.113
 C7   N6   C5   C61 #20        1 10  3  3       -34.649      -0.526     -0.020
 C7   N6   C61  C5 #17         1 10  3  3        37.538      -0.618     -0.020
 C5   N6   C61  C7 #1          3 10  3  1       -38.047      -0.635     -0.020
 N6   C61  C62  O63 #22       10  3  1  7        -2.718       0.021      0.129
 N6   C61  O63  C62 #21       10  3  7  1         2.847       0.023      0.129
 C62  C61  O63  N6 #19         1  3  7 10        -2.852       0.023      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -4.9354


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C7   N1 #2      N11 #3     O12       1  10  45  32     0     -13.250     0.315   0.000   6.000   0.000
 C7   N1 #2      N11 #3     O13       1  10  45  32     0     168.233     0.250   0.000   6.000   0.000
 C7   N1 #2      C2 #6      O21       1  10   3   7     0    -170.423     0.163  -0.319   6.294  -0.147
 C7   N1 #2      C2 #6      N3        1  10   3  10     5      11.647     0.245   0.000   6.000   0.000
 C7   C8 #12     N3 #8      C2        1   1  10   3     5     -15.387     0.000   0.000   0.000   0.000
 C7   C8 #12     N3 #8      C31       1   1  10   3     0     124.524     1.183  -1.027   0.694   0.948
 C7   C8 #12     N4 #13     N41       1   1  10  45     0    -173.425     0.009   0.000   0.000   0.300
 C7   C8 #12     N4 #13     C5        1   1  10   3     5     -20.288     0.000   0.000   0.000   0.000
 C7   N6 #19     C5 #17     N4        1  10   3  10     5       3.252     0.019   0.000   6.000   0.000
 C7   N6 #19     C5 #17     O51       1  10   3   7     0    -174.814     0.048  -0.319   6.294  -0.147
 C7   N6 #19     C61 #20    C62       1  10   3   1     0     168.828     0.279   0.647   6.159   0.507
 C7   N6 #19     C61 #20    O63       1  10   3   7     0     -14.359    -0.054  -0.319   6.294  -0.147
 N1   C7 #1      C8 #12     N3       10   1   1  10     5      20.885     1.186   0.200  -0.800   1.500
 N1   C7 #1      C8 #12     N4       10   1   1  10     0     -98.812     0.217   0.000   0.000   0.300
 N1   C7 #1      C8 #12     H1       10   1   1   5     0     145.422     0.264   0.000   0.000   0.427
 N1   C7 #1      N6 #19     C5       10   1  10   3     0      95.172     0.634   0.000   0.000   1.000
 N1   C7 #1      N6 #19     C61      10   1  10   3     0    -124.906     0.984   0.000   0.000   1.000
 N1   C2 #6      N3 #8      C31      10   3  10   3     0    -136.111     2.884   0.000   6.000   0.000
 N1   C2 #6      N3 #8      C8       10   3  10   1     5       3.242     0.019   0.000   6.000   0.000
 N11  N1 #2      C7 #1      C8       45  10   1   1     0    -173.424     0.009   0.000   0.000   0.300
 N11  N1 #2      C7 #1      N6       45  10   1  10     0      73.923     0.038   0.000   0.000   0.300
 N11  N1 #2      C7 #1      H2       45  10   1   5     0     -56.532     0.002   0.000   0.000   0.300
 N11  N1 #2      C2 #6      O21      45  10   3   7     0     -18.514     0.605   0.000   6.000   0.000
 N11  N1 #2      C2 #6      N3       45  10   3  10     0     163.556     0.481   0.000   6.000   0.000
 O12  N11 #3     N1 #2      C2       32  45  10   3     0    -163.438     0.488   0.000   6.000   0.000
 O13  N11 #3     N1 #2      C2       32  45  10   3     0      18.044     0.576   0.000   6.000   0.000
 C2   N1 #2      C7 #1      C8        3  10   1   1     5     -20.285     0.000   0.000   0.000   0.000
 C2   N1 #2      C7 #1      N6        3  10   1  10     0    -132.938     0.890   0.000   0.000   1.000
 C2   N1 #2      C7 #1      H2        3  10   1   5     0      96.607     0.430  -2.099   1.363   0.021
 C2   N3 #8      C31 #9     C33       3  10   3   1     0     -55.439     4.069   0.000   6.000   0.000
 C2   N3 #8      C31 #9     O32       3  10   3   7     0     121.378    -0.385   0.776  -0.585  -0.145
 C2   N3 #8      C8 #12     N4        3  10   1  10     0      95.177     0.634   0.000   0.000   1.000
 C2   N3 #8      C8 #12     H1        3  10   1   5     0    -137.231     0.366  -2.099   1.363   0.021
 O21  C2 #6      N3 #8      C31       7   3  10   3     0      45.834     0.338   0.776  -0.585  -0.145
 O21  C2 #6      N3 #8      C8        7   3  10   1     0    -174.813     0.048  -0.319   6.294  -0.147
 N3   C31 #9     C33 #10    H6       10   3   1   5     0      93.461     0.548  -0.412   0.693   0.087
 N3   C31 #9     C33 #10    H7       10   3   1   5     0    -146.873     0.224  -0.412   0.693   0.087
 N3   C31 #9     C33 #10    H8       10   3   1   5     0     -28.447    -0.183  -0.412   0.693   0.087
 N3   C8 #12     C7 #1      N6       10   1   1  10     0     140.590     0.221   0.000   0.000   0.300
 N3   C8 #12     C7 #1      H2       10   1   1   5     0     -94.880     0.267   0.000   0.000   0.427
 N3   C8 #12     N4 #13     N41      10   1  10  45     0      73.929     0.038   0.000   0.000   0.300
 N3   C8 #12     N4 #13     C5       10   1  10   3     0    -132.934     0.890   0.000   0.000   1.000
 C31  N3 #8      C8 #12     N4        3  10   1  10     0    -124.912     0.984   0.000   0.000   1.000
 C31  N3 #8      C8 #12     H1        3  10   1   5     0       2.680    -2.074  -2.099   1.363   0.021
 C33  C31 #9     N3 #8      C8        1   3  10   1     0     168.832     0.279   0.647   6.159   0.507
 O32  C31 #9     N3 #8      C8        7   3  10   1     0     -14.351    -0.055  -0.319   6.294  -0.147
 O32  C31 #9     C33 #10    H6        7   3   1   5     0     -83.350    -0.919   0.659  -1.407   0.308
 O32  C31 #9     C33 #10    H7        7   3   1   5     0      36.316     0.205   0.659  -1.407   0.308
 O32  C31 #9     C33 #10    H8        7   3   1   5     0     154.742    -0.109   0.659  -1.407   0.308
 C8   C7 #1      N6 #19     C5        1   1  10   3     5     -15.400     0.000   0.000   0.000   0.000
 C8   C7 #1      N6 #19     C61       1   1  10   3     0     124.521     1.183  -1.027   0.694   0.948
 C8   N4 #13     N41 #14    O43       1  10  45  32     0     -13.257     0.316   0.000   6.000   0.000
 C8   N4 #13     N41 #14    O42       1  10  45  32     0     168.229     0.250   0.000   6.000   0.000
 C8   N4 #13     C5 #17     O51       1  10   3   7     0    -170.415     0.163  -0.319   6.294  -0.147
 C8   N4 #13     C5 #17     N6        1  10   3  10     5      11.643     0.244   0.000   6.000   0.000
 N4   C8 #12     C7 #1      N6       10   1   1  10     5      20.894     1.186   0.200  -0.800   1.500
 N4   C8 #12     C7 #1      H2       10   1   1   5     0     145.424     0.264   0.000   0.000   0.427
 N4   C5 #17     N6 #19     C61      10   3  10   3     0    -136.111     2.884   0.000   6.000   0.000
 N41  N4 #13     C8 #12     H1       45  10   1   5     0     -56.527     0.002   0.000   0.000   0.300
 N41  N4 #13     C5 #17     O51      45  10   3   7     0     -18.508     0.605   0.000   6.000   0.000
 N41  N4 #13     C5 #17     N6       45  10   3  10     0     163.550     0.481   0.000   6.000   0.000
 O43  N41 #14    N4 #13     C5       32  45  10   3     0    -163.444     0.487   0.000   6.000   0.000
 O42  N41 #14    N4 #13     C5       32  45  10   3     0      18.042     0.576   0.000   6.000   0.000
 C5   N4 #13     C8 #12     H1        3  10   1   5     0      96.609     0.430  -2.099   1.363   0.021
 C5   N6 #19     C7 #1      H2        3  10   1   5     0    -137.235     0.366  -2.099   1.363   0.021
 C5   N6 #19     C61 #20    C62       3  10   3   1     0     -55.433     4.069   0.000   6.000   0.000
 C5   N6 #19     C61 #20    O63       3  10   3   7     0     121.379    -0.385   0.776  -0.585  -0.145
 O51  C5 #17     N6 #19     C61       7   3  10   3     0      45.823     0.338   0.776  -0.585  -0.145
 N6   C7 #1      C8 #12     H1       10   1   1   5     0     -94.873     0.267   0.000   0.000   0.427
 N6   C61 #20    C62 #21    H3       10   3   1   5     0      93.464     0.548  -0.412   0.693   0.087
 N6   C61 #20    C62 #21    H4       10   3   1   5     0    -146.881     0.224  -0.412   0.693   0.087
 N6   C61 #20    C62 #21    H5       10   3   1   5     0     -28.449    -0.183  -0.412   0.693   0.087
 C61  N6 #19     C7 #1      H2        3  10   1   5     0       2.686    -2.074  -2.099   1.363   0.021
 O63  C61 #20    C62 #21    H3        7   3   1   5     0     -83.342    -0.919   0.659  -1.407   0.308
 O63  C61 #20    C62 #21    H4        7   3   1   5     0      36.313     0.206   0.659  -1.407   0.308
 O63  C61 #20    C62 #21    H5        7   3   1   5     0     154.746    -0.108   0.659  -1.407   0.308
 H1   C8 #12     C7 #1      H2        5   1   1   5     0      29.657     0.086   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    29.0575


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -339.324    30.709    74.562   -43.853  -380.641    10.608

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O12 #4     C7 #1       2.612    2.921    4.459   -1.538  -29.202  3.795  0.069 
 O13 #5     C7 #1       3.523   -0.049    0.176   -0.224  -21.754  3.795  0.069 
 C2 #6      O12 #4      3.484   -0.032    0.218   -0.250  -25.285  3.823  0.068 
 C2 #6      O13 #5      2.719    2.023    3.256   -1.234  -32.269  3.823  0.068 
 O21 #7     C7 #1       3.521   -0.054    0.146   -0.200  -23.859  3.747  0.067 
 O21 #7     N11 #3      2.926    0.742    1.479   -0.737  -48.850  3.805  0.067 
 O21 #7     O12 #4      4.126   -0.046    0.011   -0.057   23.571  3.559  0.076 
 O21 #7     O13 #5      2.662    1.222    2.215   -0.993   36.289  3.559  0.076 
 N3 #8      N11 #3      3.574   -0.021    0.259   -0.281  -29.561  3.962  0.072 
 N3 #8      O13 #5      4.083   -0.060    0.025   -0.085   17.552  3.767  0.072 
 C31 #9     C7 #1       3.460    0.033    0.360   -0.327   24.230  3.961  0.068 
 C31 #9     N1 #2       3.430    0.041    0.384   -0.343  -14.012  3.938  0.070 
 C31 #9     N11 #3      4.614   -0.044    0.011   -0.055   41.485  4.006  0.070 
 C31 #9     O21 #7      2.902    0.732    1.455   -0.723  -27.364  3.776  0.066 
 C33 #10    N1 #2       4.306   -0.054    0.020   -0.075   -1.600  3.914  0.070 
 C33 #10    C2 #6       3.000    0.927    1.747   -0.820    3.437  3.961  0.068 
 C33 #10    O21 #7      2.861    0.812    1.576   -0.764   -3.966  3.747  0.067 
 O32 #11    C7 #1       3.765   -0.066    0.062   -0.129  -29.776  3.747  0.067 
 O32 #11    N1 #2       4.107   -0.054    0.019   -0.073   15.667  3.717  0.070 
 O32 #11    C2 #6       3.366   -0.004    0.274   -0.278  -28.673  3.776  0.066 
 O32 #11    O21 #7      3.988   -0.050    0.014   -0.064   26.721  3.493  0.076 
 C8 #12     N11 #3      3.634   -0.034    0.221   -0.254   41.551  3.984  0.070 
 C8 #12     O12 #4      4.085   -0.059    0.027   -0.085  -25.064  3.795  0.069 
 C8 #12     O21 #7      3.498   -0.050    0.158   -0.208  -24.012  3.747  0.067 
 C8 #12     C33 #10     3.786   -0.064    0.112   -0.175    2.377  3.938  0.068 
 C8 #12     O32 #11     2.729    1.497    2.531   -1.034  -30.661  3.747  0.067 
 N4 #13     N1 #2       3.002    0.757    1.530   -0.774    9.661  3.890  0.072 
 N4 #13     N11 #3      4.271   -0.061    0.027   -0.088  -27.081  3.962  0.072 
 N4 #13     C2 #6       3.176    0.360    0.923   -0.563  -18.331  3.938  0.070 
 N4 #13     O21 #7      4.258   -0.045    0.012   -0.057   15.117  3.717  0.070 
 N4 #13     C31 #9      3.504   -0.001    0.298   -0.298  -13.722  3.938  0.070 
 N4 #13     O32 #11     3.903   -0.064    0.037   -0.101   16.475  3.717  0.070 
 N41 #14    C7 #1       3.634   -0.034    0.221   -0.254   41.551  3.984  0.070 
 N41 #14    N1 #2       4.271   -0.061    0.027   -0.088  -27.080  3.962  0.072 
 N41 #14    C2 #6       4.139   -0.067    0.046   -0.113   56.014  4.006  0.070 
 N41 #14    N3 #8       3.109    0.585    1.276   -0.691  -33.912  3.962  0.072 
 N41 #14    C31 #9      3.836   -0.064    0.121   -0.186   49.790  4.006  0.070 
 N41 #14    O32 #11     4.155   -0.054    0.021   -0.075  -46.090  3.805  0.067 
 O43 #15    C7 #1       4.085   -0.059    0.027   -0.085  -25.064  3.795  0.069 
 O43 #15    C2 #6       4.163   -0.055    0.023   -0.078  -28.279  3.823  0.068 
 O43 #15    N3 #8       2.893    0.813    1.612   -0.799   24.653  3.767  0.072 
 O43 #15    C31 #9      3.178    0.190    0.644   -0.454  -30.436  3.823  0.068 
 O43 #15    C33 #10     4.087   -0.058    0.026   -0.085   -2.546  3.795  0.069 
 O43 #15    O32 #11     3.413   -0.070    0.129   -0.200   28.426  3.559  0.076 
 O43 #15    C8 #12      2.612    2.921    4.459   -1.538  -29.202  3.795  0.069 
 O42 #16    N3 #8       4.268   -0.049    0.014   -0.064   16.800  3.767  0.072 
 O42 #16    C8 #12      3.523   -0.049    0.176   -0.224  -21.754  3.795  0.069 
 C5 #17     N1 #2       3.176    0.360    0.923   -0.563  -18.331  3.938  0.070 
 C5 #17     N11 #3      4.139   -0.067    0.046   -0.113   56.015  4.006  0.070 
 C5 #17     O12 #4      4.163   -0.055    0.023   -0.078  -28.278  3.823  0.068 
 C5 #17     C2 #6       3.860   -0.065    0.101   -0.167   40.431  3.984  0.068 
 C5 #17     N3 #8       3.502    0.000    0.300   -0.299  -20.325  3.938  0.070 
 C5 #17     O43 #15     3.484   -0.032    0.218   -0.250  -25.285  3.823  0.068 
 C5 #17     O42 #16     2.719    2.023    3.257   -1.234  -32.270  3.823  0.068 
 O51 #18    C7 #1       3.498   -0.050    0.158   -0.208  -24.012  3.747  0.067 
 O51 #18    N1 #2       4.258   -0.045    0.012   -0.057   15.117  3.717  0.070 
 O51 #18    C8 #12      3.521   -0.054    0.146   -0.200  -23.859  3.747  0.067 
 O51 #18    N41 #14     2.926    0.743    1.479   -0.737  -48.851  3.805  0.067 
 O51 #18    O43 #15     4.126   -0.046    0.011   -0.057   23.571  3.559  0.076 
 O51 #18    O42 #16     2.662    1.222    2.216   -0.993   36.289  3.559  0.076 
 N6 #19     N11 #3      3.109    0.585    1.276   -0.691  -33.913  3.962  0.072 
 N6 #19     O12 #4      2.893    0.813    1.612   -0.799   24.653  3.767  0.072 
 N6 #19     O13 #5      4.268   -0.049    0.014   -0.064   16.800  3.767  0.072 
 N6 #19     C2 #6       3.502    0.000    0.300   -0.299  -20.325  3.938  0.070 
 N6 #19     N3 #8       3.493   -0.015    0.276   -0.291   12.405  3.890  0.072 
 N6 #19     N41 #14     3.574   -0.021    0.259   -0.281  -29.561  3.962  0.072 
 N6 #19     O42 #16     4.083   -0.060    0.025   -0.085   17.552  3.767  0.072 
 C61 #20    N1 #2       3.504   -0.001    0.298   -0.298  -13.722  3.938  0.070 
 C61 #20    N11 #3      3.836   -0.064    0.121   -0.186   49.790  4.006  0.070 
 C61 #20    O12 #4      3.178    0.190    0.644   -0.454  -30.437  3.823  0.068 
 C61 #20    C8 #12      3.460    0.033    0.360   -0.327   24.230  3.961  0.068 
 C61 #20    N4 #13      3.430    0.041    0.384   -0.343  -14.012  3.938  0.070 
 C61 #20    N41 #14     4.614   -0.044    0.011   -0.055   41.485  4.006  0.070 
 C61 #20    O51 #18     2.902    0.732    1.455   -0.723  -27.363  3.776  0.066 
 C62 #21    C7 #1       3.786   -0.064    0.112   -0.175    2.377  3.938  0.068 
 C62 #21    O12 #4      4.087   -0.058    0.026   -0.085   -2.546  3.795  0.069 
 C62 #21    N4 #13      4.306   -0.054    0.020   -0.075   -1.600  3.914  0.070 
 C62 #21    C5 #17      3.000    0.927    1.747   -0.820    3.437  3.961  0.068 
 C62 #21    O51 #18     2.861    0.812    1.575   -0.764   -3.966  3.747  0.067 
 O63 #22    C7 #1       2.729    1.497    2.530   -1.034  -30.660  3.747  0.067 
 O63 #22    N1 #2       3.903   -0.064    0.037   -0.101   16.474  3.717  0.070 
 O63 #22    N11 #3      4.155   -0.054    0.021   -0.075  -46.090  3.805  0.067 
 O63 #22    O12 #4      3.413   -0.070    0.129   -0.199   28.425  3.559  0.076 
 O63 #22    C8 #12      3.765   -0.066    0.062   -0.129  -29.776  3.747  0.067 
 O63 #22    N4 #13      4.107   -0.054    0.019   -0.073   15.667  3.717  0.070 
 O63 #22    C5 #17      3.366   -0.004    0.274   -0.278  -28.673  3.776  0.066 
 O63 #22    O51 #18     3.988   -0.050    0.014   -0.064   26.721  3.493  0.076 
 H1 #23     N1 #2       3.209   -0.008    0.110   -0.118    0.000  3.563  0.030 
 H1 #23     C2 #6       3.217    0.003    0.124   -0.121    0.000  3.633  0.027 
 H1 #23     C31 #9      2.570    0.864    1.378   -0.513    0.000  3.633  0.027 
 H1 #23     O32 #11     2.348    0.998    1.625   -0.628    0.000  3.280  0.036 
 H1 #23     N41 #14     2.689    0.574    0.986   -0.412    0.000  3.667  0.028 
 H1 #23     O43 #15     2.640    0.286    0.621   -0.335    0.000  3.368  0.034 
 H1 #23     C5 #17      2.899    0.171    0.408   -0.238    0.000  3.633  0.027 
 H1 #23     N6 #19      2.925    0.109    0.323   -0.214    0.000  3.563  0.030 
 H1 #23     C61 #20     3.684   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H2 #24     N11 #3      2.689    0.574    0.986   -0.412    0.000  3.667  0.028 
 H2 #24     O12 #4      2.640    0.286    0.621   -0.335    0.000  3.368  0.034 
 H2 #24     C2 #6       2.899    0.171    0.408   -0.238    0.000  3.633  0.027 
 H2 #24     N3 #8       2.925    0.109    0.323   -0.214    0.000  3.563  0.030 
 H2 #24     C31 #9      3.685   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H2 #24     N4 #13      3.209   -0.008    0.110   -0.118    0.000  3.563  0.030 
 H2 #24     C5 #17      3.218    0.003    0.124   -0.121    0.000  3.633  0.027 
 H2 #24     C61 #20     2.570    0.865    1.378   -0.513    0.000  3.633  0.027 
 H2 #24     O63 #22     2.348    0.997    1.625   -0.628    0.000  3.280  0.036 
 H2 #24     H1 #23      2.371    0.133    0.320   -0.186    0.000  2.970  0.022 
 H3 #25     C5 #17      3.116    0.032    0.181   -0.149    0.000  3.633  0.027 
 H3 #25     O51 #18     2.712    0.114    0.363   -0.249    0.000  3.280  0.036 
 H3 #25     N6 #19      2.994    0.064    0.249   -0.184    0.000  3.563  0.030 
 H3 #25     O63 #22     2.875    0.014    0.185   -0.171    0.000  3.280  0.036 
 H4 #26     N6 #19      3.300   -0.020    0.078   -0.098    0.000  3.563  0.030 
 H4 #26     O63 #22     2.590    0.267    0.602   -0.335    0.000  3.280  0.036 
 H5 #27     C5 #17      2.953    0.122    0.333   -0.211    0.000  3.633  0.027 
 H5 #27     O51 #18     2.629    0.208    0.512   -0.304    0.000  3.280  0.036 
 H5 #27     N6 #19      2.588    0.691    1.161   -0.470    0.000  3.563  0.030 
 H5 #27     O63 #22     3.248   -0.036    0.041   -0.077    0.000  3.280  0.036 
 H6 #28     C2 #6       3.116    0.032    0.181   -0.149    0.000  3.633  0.027 
 H6 #28     O21 #7      2.712    0.114    0.363   -0.249    0.000  3.280  0.036 
 H6 #28     N3 #8       2.994    0.064    0.249   -0.184    0.000  3.563  0.030 
 H6 #28     O32 #11     2.875    0.014    0.185   -0.171    0.000  3.280  0.036 
 H7 #29     N3 #8       3.300   -0.020    0.078   -0.098    0.000  3.563  0.030 
 H7 #29     O32 #11     2.590    0.267    0.602   -0.335    0.000  3.280  0.036 
 H8 #30     C2 #6       2.953    0.122    0.333   -0.211    0.000  3.633  0.027 
 H8 #30     O21 #7      2.629    0.208    0.512   -0.304    0.000  3.280  0.036 
 H8 #30     N3 #8       2.588    0.691    1.161   -0.470    0.000  3.563  0.030 
 H8 #30     O32 #11     3.248   -0.036    0.041   -0.077    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEFPUZ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        65    N2 #3        81    N3 #4        40
 N4 #5        55    C1 #6        64    C2 #7        80    C3 #8         1
 C4 #9         1    H3 #10       28    H410 #11     36    H420 #12     36
 H31 #13       5    H32 #14       5    H33 #15       5    H41 #16       5
 H42 #17       5    H43 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5A    N2 #3       NIM+   N3 #4       NC=N
 N4 #5       NCN+   C1 #6       C5B    C2 #7       CIM+   C3 #8       CR  
 C4 #9       CR     H3 #10      HNCN   H410 #11    HNN+   H420 #12    HNN+
 H31 #13     HC     H32 #14     HC     H33 #15     HC     H41 #16     HC  
 H42 #17     HC     H43 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.128    N1 #2     -0.510    N2 #3     -0.747    N3 #4     -0.852
 N4 #5     -0.732    C1 #6      0.705    C2 #7      0.825    C3 #8      0.514
 C4 #9      0.369    H3 #10     0.400    H410 #11   0.450    H420 #12   0.450
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.500    N3 #4      0.000
 N4 #5      0.500    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    H3 #10     0.000    H410 #11   0.000    H420 #12   0.000
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -103.20611
 
 Bond Stretching          0.37640
 Angle Bending            3.97508
 Out-of-Plane Bending    -0.21985
 Stretch-Bend            -0.30301
 Bond Torsion
     Rotatable Bonds      1.67052
     Ring Bonds           0.10932
     Total Torsion        1.77984
 Nonbonded
     vdW Repulsion       19.35592
     vdW Attraction     -11.64143
     Net vdW              7.71448
 Electrostatic         -116.52905
 
     RMS gradient =  2.16E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #2         44   65     0      1.658    1.684   -0.026     0.172     3.374
 S1 #1      C2 #7         44   80     0      1.724    1.719    0.005     0.007     3.910
 N1 #2      C1 #6         65   64     0      1.333    1.335   -0.002     0.003     8.258
 N2 #3      C1 #6         81   64     0      1.394    1.381    0.013     0.071     5.824
 N2 #3      C2 #7         81   80     0      1.335    1.335    0.000     0.000     8.237
 N2 #3      C3 #8         81    1     0      1.449    1.441    0.008     0.022     4.512
 N3 #4      C1 #6         40   64     0      1.349    1.351   -0.002     0.003     6.644
 N3 #4      C4 #9         40    1     0      1.455    1.446    0.009     0.027     4.922
 N3 #4      H3 #10        40   28     0      1.012    1.018   -0.006     0.018     6.576
 N4 #5      C2 #7         55   80     0      1.319    1.324   -0.005     0.015     7.500
 N4 #5      H410 #11      55   36     0      1.012    1.014   -0.002     0.002     6.744
 N4 #5      H420 #12      55   36     0      1.006    1.014   -0.008     0.032     6.744
 C3 #8      H31 #13        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #8      H32 #14        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #8      H33 #15        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #9      H41 #16        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #9      H42 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      H43 #18        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.3764


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C2    65   44   80    0      93.718     93.534      0.184      0.001      1.629
 S1   N1 #2      C1    44   65   64    0     109.110    103.829      5.281      0.842      1.430
 C1   N2 #3      C2    64   81   80    0     111.337    113.176     -1.839      0.086      1.143
 C1   N2 #3      C3    64   81    1    0     120.849    119.970      0.879      0.016      0.978
 C2   N2 #3      C3    80   81    1    0     127.759    126.324      1.435      0.040      0.895
 C1   N3 #4      C4    64   40    1    0     119.808    115.483      4.325      0.423      1.064
 C1   N3 #4      H3    64   40   28    0     120.789    117.057      3.732      0.196      0.659
 C4   N3 #4      H3     1   40   28    0     112.236    112.374     -0.138      0.000      0.689
 C2   N4 #5      H410  80   55   36    0     116.962    115.880      1.082      0.017      0.684
 C2   N4 #5      H420  80   55   36    0     121.100    115.880      5.220      0.394      0.684
 H410 N4 #5      H420  36   55   36    0     121.932    117.729      4.203      0.133      0.355
 N1   C1 #6      N2    65   64   81    0     116.152    116.240     -0.088      0.000      1.168
 N1   C1 #6      N3    65   64   40    0     123.493    129.125     -5.632      0.692      0.958
 N2   C1 #6      N3    81   64   40    0     120.349    123.154     -2.805      0.182      1.035
 S1   C2 #7      N2    44   80   81    0     109.659    112.411     -2.752      0.200      1.184
 S1   C2 #7      N4    44   80   55    0     123.585    127.755     -4.170      0.360      0.918
 N2   C2 #7      N4    81   80   55    0     126.756    127.612     -0.856      0.016      0.991
 N2   C3 #8      H31   81    1    5    0     110.150    107.870      2.280      0.081      0.721
 N2   C3 #8      H32   81    1    5    0     110.721    107.870      2.851      0.126      0.721
 N2   C3 #8      H33   81    1    5    0     109.407    107.870      1.537      0.037      0.721
 H31  C3 #8      H32    5    1    5    0     107.766    108.836     -1.070      0.013      0.516
 H31  C3 #8      H33    5    1    5    0     110.223    108.836      1.387      0.022      0.516
 H32  C3 #8      H33    5    1    5    0     108.546    108.836     -0.290      0.001      0.516
 N3   C4 #9      H41   40    1    5    0     111.488    109.870      1.618      0.041      0.719
 N3   C4 #9      H42   40    1    5    0     109.310    109.870     -0.560      0.005      0.719
 N3   C4 #9      H43   40    1    5    0     110.926    109.870      1.056      0.017      0.719
 H41  C4 #9      H42    5    1    5    0     107.540    108.836     -1.296      0.019      0.516
 H41  C4 #9      H43    5    1    5    0     109.473    108.836      0.637      0.005      0.516
 H42  C4 #9      H43    5    1    5    0     107.980    108.836     -0.856      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9751


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C2    65   44   80    0      93.718      0.184     -0.026     -0.004      0.300
 C2   S1 #1      N1    80   44   65    0      93.718      0.184      0.005      0.001      0.300
 S1   N1 #2      C1    44   65   64    0     109.110      5.281     -0.026     -0.281      0.816
 C1   N1 #2      S1    64   65   44    0     109.110      5.281     -0.002     -0.015      0.543
 C1   N2 #3      C2    64   81   80    0     111.337     -1.839      0.013     -0.018      0.300
 C2   N2 #3      C1    80   81   64    0     111.337     -1.839      0.000      0.000      0.300
 C1   N2 #3      C3    64   81    1    0     120.849      0.879      0.013      0.009      0.300
 C3   N2 #3      C1     1   81   64    0     120.849      0.879      0.008      0.005      0.300
 C2   N2 #3      C3    80   81    1    0     127.759      1.435      0.000      0.000      0.300
 C3   N2 #3      C2     1   81   80    0     127.759      1.435      0.008      0.009      0.300
 C1   N3 #4      C4    64   40    1    0     119.808      4.325     -0.002     -0.008      0.300
 C4   N3 #4      C1     1   40   64    0     119.808      4.325      0.009      0.029      0.300
 C1   N3 #4      H3    64   40   28    0     120.789      3.732     -0.002     -0.007      0.300
 H3   N3 #4      C1    28   40   64    0     120.789      3.732     -0.006     -0.006      0.100
 C4   N3 #4      H3     1   40   28    0     112.236     -0.138      0.009     -0.001      0.238
 H3   N3 #4      C4    28   40    1    0     112.236     -0.138     -0.006      0.000      0.091
 C2   N4 #5      H410  80   55   36    0     116.962      1.082     -0.005     -0.004      0.300
 H410 N4 #5      C2    36   55   80    0     116.962      1.082     -0.002     -0.001      0.100
 C2   N4 #5      H420  80   55   36    0     121.100      5.220     -0.005     -0.021      0.300
 H420 N4 #5      C2    36   55   80    0     121.100      5.220     -0.008     -0.011      0.100
 H410 N4 #5      H420  36   55   36    0     121.932      4.203     -0.002     -0.002      0.106
 H420 N4 #5      H410  36   55   36    0     121.932      4.203     -0.008     -0.009      0.106
 N1   C1 #6      N2    65   64   81    0     116.152     -0.088     -0.002      0.000      0.300
 N2   C1 #6      N1    81   64   65    0     116.152     -0.088      0.013     -0.001      0.300
 N1   C1 #6      N3    65   64   40    0     123.493     -5.632     -0.002      0.009      0.300
 N3   C1 #6      N1    40   64   65    0     123.493     -5.632     -0.002      0.010      0.300
 N2   C1 #6      N3    81   64   40    0     120.349     -2.805      0.013     -0.028      0.300
 N3   C1 #6      N2    40   64   81    0     120.349     -2.805     -0.002      0.005      0.300
 S1   C2 #7      N2    44   80   81    0     109.659     -2.752      0.005     -0.017      0.500
 N2   C2 #7      S1    81   80   44    0     109.659     -2.752      0.000      0.000      0.300
 S1   C2 #7      N4    44   80   55    0     123.585     -4.170      0.005     -0.026      0.500
 N4   C2 #7      S1    55   80   44    0     123.585     -4.170     -0.005      0.017      0.300
 N2   C2 #7      N4    81   80   55    0     126.756     -0.856      0.000      0.000      0.300
 N4   C2 #7      N2    55   80   81    0     126.756     -0.856     -0.005      0.003      0.300
 N2   C3 #8      H31   81    1    5    0     110.150      2.280      0.008      0.014      0.300
 H31  C3 #8      N2     5    1   81    0     110.150      2.280      0.001      0.001      0.100
 N2   C3 #8      H32   81    1    5    0     110.721      2.851      0.008      0.018      0.300
 H32  C3 #8      N2     5    1   81    0     110.721      2.851     -0.001     -0.001      0.100
 N2   C3 #8      H33   81    1    5    0     109.407      1.537      0.008      0.010      0.300
 H33  C3 #8      N2     5    1   81    0     109.407      1.537      0.001      0.000      0.100
 H31  C3 #8      H32    5    1    5    0     107.766     -1.070      0.001      0.000      0.115
 H32  C3 #8      H31    5    1    5    0     107.766     -1.070     -0.001      0.000      0.115
 H31  C3 #8      H33    5    1    5    0     110.223      1.387      0.001      0.000      0.115
 H33  C3 #8      H31    5    1    5    0     110.223      1.387      0.001      0.000      0.115
 H32  C3 #8      H33    5    1    5    0     108.546     -0.290     -0.001      0.000      0.115
 H33  C3 #8      H32    5    1    5    0     108.546     -0.290      0.001      0.000      0.115
 N3   C4 #9      H41   40    1    5    0     111.488      1.618      0.009      0.012      0.335
 H41  C4 #9      N3     5    1   40    0     111.488      1.618      0.002      0.000      0.023
 N3   C4 #9      H42   40    1    5    0     109.310     -0.560      0.009     -0.004      0.335
 H42  C4 #9      N3     5    1   40    0     109.310     -0.560      0.002      0.000      0.023
 N3   C4 #9      H43   40    1    5    0     110.926      1.056      0.009      0.008      0.335
 H43  C4 #9      N3     5    1   40    0     110.926      1.056      0.002      0.000      0.023
 H41  C4 #9      H42    5    1    5    0     107.540     -1.296      0.002     -0.001      0.115
 H42  C4 #9      H41    5    1    5    0     107.540     -1.296      0.002     -0.001      0.115
 H41  C4 #9      H43    5    1    5    0     109.473      0.637      0.002      0.000      0.115
 H43  C4 #9      H41    5    1    5    0     109.473      0.637      0.002      0.000      0.115
 H42  C4 #9      H43    5    1    5    0     107.980     -0.856      0.002      0.000      0.115
 H43  C4 #9      H42    5    1    5    0     107.980     -0.856      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3030


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   C2   C3 #8         64 81 80  1        -2.123       0.002      0.025
 C1   N2   C3   C2 #7         64 81  1 80         2.303       0.003      0.025
 C2   N2   C3   C1 #6         80 81  1 64        -2.501       0.003      0.025
 C1   N3   C4   H3 #10        64 40  1 28       -26.993      -0.080     -0.005
 C1   N3   H3   C4 #9         64 40 28  1        27.287      -0.082     -0.005
 C4   N3   H3   C1 #6          1 40 28 64       -25.181      -0.070     -0.005
 C2   N4   H410 H420 #12      80 55 36 36         0.751       0.000      0.020
 C2   N4   H420 H410 #11      80 55 36 36        -0.781       0.000      0.020
 H410 N4   H420 C2 #7         36 55 36 80         0.788       0.000      0.020
 N1   C1   N2   N3 #4         65 64 81 40        -0.734       0.000      0.040
 N1   C1   N3   N2 #3         65 64 40 81         0.790       0.001      0.040
 N2   C1   N3   N1 #2         81 64 40 65        -0.763       0.001      0.040
 S1   C2   N2   N4 #5         44 80 81 55         0.000       0.000      0.080
 S1   C2   N4   N2 #3         44 80 55 81         0.000       0.000      0.080
 N2   C2   N4   S1 #1         81 80 55 44         0.000       0.000      0.080

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2199


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      C1 #6      N2       44  65  64  81     0       1.218     0.003   0.000   7.000   0.000
 S1   N1 #2      C1 #6      N3       44  65  64  40     0    -179.662     0.000   0.000   7.000   0.000
 S1   C2 #7      N2 #3      C1       44  80  81  64     0       1.370     0.002   0.000   4.000   0.000
 S1   C2 #7      N2 #3      C3       44  80  81   1     0    -175.945     0.020   0.000   4.000   0.000
 S1   C2 #7      N4 #5      H410     44  80  55  36     0       0.328     0.000   0.000   4.800   0.000
 S1   C2 #7      N4 #5      H420     44  80  55  36     0    -178.796     0.002   0.000   4.800   0.000
 N1   S1 #1      C2 #7      N2       65  44  80  81     0      -0.630     0.000   0.000   2.846   0.000
 N1   S1 #1      C2 #7      N4       65  44  80  55     0     179.342     0.000   0.000   2.846   0.000
 N1   C1 #6      N2 #3      C2       65  64  81  80     0      -1.740     0.006   0.000   6.000   0.000
 N1   C1 #6      N2 #3      C3       65  64  81   1     0     175.787     0.032   0.000   6.000   0.000
 N1   C1 #6      N3 #4      C4       65  64  40   1     0       5.031     0.028   0.000   3.600   0.000
 N1   C1 #6      N3 #4      H3       65  64  40  28     0     153.137     0.735   0.000   3.600   0.000
 N2   C1 #6      N3 #4      C4       81  64  40   1     0    -175.884     0.019   0.000   3.600   0.000
 N2   C1 #6      N3 #4      H3       81  64  40  28     0     -27.778     0.782   0.000   3.600   0.000
 N2   C2 #7      N4 #5      H410     81  80  55  36     0    -179.704     0.000   0.000   4.800   0.000
 N2   C2 #7      N4 #5      H420     81  80  55  36     0       1.172     0.002   0.000   4.800   0.000
 N3   C1 #6      N2 #3      C2       40  64  81  80     0     179.110     0.001   0.000   6.000   0.000
 N3   C1 #6      N2 #3      C3       40  64  81   1     0      -3.363     0.021   0.000   6.000   0.000
 N4   C2 #7      N2 #3      C1       55  80  81  64     0    -178.602     0.002   0.000   4.000   0.000
 N4   C2 #7      N2 #3      C3       55  80  81   1     0       4.084     0.020   0.000   4.000   0.000
 C1   N1 #2      S1 #1      C2       64  65  44  80     0      -0.325     0.000   0.000   7.000   0.000
 C1   N2 #3      C3 #8      H31      64  81   1   5     0     -51.245     0.000   0.000   0.000   0.000
 C1   N2 #3      C3 #8      H32      64  81   1   5     0    -170.344     0.000   0.000   0.000   0.000
 C1   N2 #3      C3 #8      H33      64  81   1   5     0      70.065     0.000   0.000   0.000   0.000
 C1   N3 #4      C4 #9      H41      64  40   1   5     0     -56.271     0.002   0.000   0.000   0.250
 C1   N3 #4      C4 #9      H42      64  40   1   5     0    -175.030     0.004   0.000   0.000   0.250
 C1   N3 #4      C4 #9      H43      64  40   1   5     0      66.012     0.006   0.000   0.000   0.250
 C2   N2 #3      C3 #8      H31      80  81   1   5     0     125.841     0.000   0.000   0.000   0.000
 C2   N2 #3      C3 #8      H32      80  81   1   5     0       6.742     0.000   0.000   0.000   0.000
 C2   N2 #3      C3 #8      H33      80  81   1   5     0    -112.849     0.000   0.000   0.000   0.000
 H3   N3 #4      C4 #9      H41      28  40   1   5     0     153.093     0.065   0.000  -0.097   0.203
 H3   N3 #4      C4 #9      H42      28  40   1   5     0      34.333     0.048   0.000  -0.097   0.203
 H3   N3 #4      C4 #9      H43      28  40   1   5     0     -84.624    -0.023   0.000  -0.097   0.203

   TOTAL TORSION STRAIN ENERGY =     1.7798


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -107.144     7.714    19.356   -11.641  -116.529     1.671

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #4      S1 #1       3.756   -0.040    0.468   -0.508   -7.120  4.162  0.130 
 N4 #5      N1 #2       3.760   -0.071    0.079   -0.150   24.380  3.791  0.071 
 C1 #6      N4 #5       3.531    0.002    0.280   -0.278  -35.879  3.975  0.064 
 C2 #7      N3 #4       3.515   -0.023    0.248   -0.271  -49.112  3.890  0.070 
 C3 #8      S1 #1       3.938   -0.106    0.272   -0.378    4.099  4.180  0.128 
 C3 #8      N1 #2       3.657   -0.053    0.164   -0.218  -17.594  3.914  0.070 
 C3 #8      N3 #4       2.821    1.781    2.942   -1.161  -37.996  3.914  0.070 
 C3 #8      N4 #5       3.014    0.509    1.143   -0.634  -30.586  3.819  0.068 
 C4 #9      S1 #1       4.450   -0.113    0.057   -0.170    3.478  4.180  0.128 
 C4 #9      N1 #2       2.813    1.837    3.018   -1.181  -16.357  3.914  0.070 
 C4 #9      N2 #3       3.712   -0.066    0.098   -0.164  -18.254  3.819  0.068 
 C4 #9      C3 #8       4.275   -0.056    0.023   -0.079   14.567  3.938  0.068 
 H3 #10     N2 #3       2.639    0.081    0.307   -0.226  -27.677  3.146  0.036 
 H3 #10     C3 #8       2.577    0.259    0.572   -0.313   25.985  3.276  0.033 
 H410 #11   S1 #1       2.783   -0.030    0.031   -0.061    5.052  2.793  0.030 
 H410 #11   N2 #3       3.244   -0.035    0.024   -0.059  -25.416  3.146  0.036 
 H420 #12   N2 #3       2.645    0.076    0.298   -0.222  -31.061  3.146  0.036 
 H420 #12   C3 #8       2.767    0.062    0.261   -0.198   27.271  3.276  0.033 
 H31 #13    N3 #4       2.711    0.382    0.731   -0.349    0.000  3.563  0.030 
 H31 #13    C1 #6       2.721    0.660    1.080   -0.420    0.000  3.793  0.025 
 H31 #13    C2 #7       3.229   -0.011    0.098   -0.109    0.000  3.563  0.029 
 H31 #13    H3 #10      2.448    0.008    0.108   -0.100    0.000  2.792  0.021 
 H32 #14    S1 #1       4.317   -0.035    0.013   -0.048    0.000  3.929  0.044 
 H32 #14    N4 #5       2.657    0.297    0.628   -0.330    0.000  3.409  0.033 
 H32 #14    C1 #6       3.375    0.000    0.105   -0.105    0.000  3.793  0.025 
 H32 #14    C2 #7       2.656    0.485    0.870   -0.385    0.000  3.563  0.029 
 H32 #14    H420 #12    2.088    0.342    0.620   -0.277    0.000  2.792  0.021 
 H33 #15    N3 #4       2.907    0.123    0.346   -0.223    0.000  3.563  0.030 
 H33 #15    N4 #5       3.659   -0.028    0.013   -0.041    0.000  3.409  0.033 
 H33 #15    C1 #6       2.836    0.398    0.721   -0.323    0.000  3.793  0.025 
 H33 #15    C2 #7       3.153    0.004    0.131   -0.128    0.000  3.563  0.029 
 H33 #15    H3 #10      2.356    0.040    0.168   -0.127    0.000  2.792  0.021 
 H41 #16    S1 #1       4.364   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H41 #16    N1 #2       2.740    0.329    0.655   -0.326    0.000  3.563  0.030 
 H41 #16    C1 #6       2.732    0.630    1.039   -0.409    0.000  3.793  0.025 
 H41 #16    H3 #10      2.938   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H42 #17    C1 #6       3.321    0.010    0.127   -0.117    0.000  3.793  0.025 
 H42 #17    H3 #10      2.277    0.088    0.247   -0.159    0.000  2.792  0.021 
 H43 #18    N1 #2       2.921    0.112    0.328   -0.216    0.000  3.563  0.030 
 H43 #18    C1 #6       2.788    0.494    0.854   -0.360    0.000  3.793  0.025 
 H43 #18    H3 #10      2.591   -0.015    0.054   -0.069    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEFTUD

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    N2 #2         9    N3 #3         9    C4 #4         3
 N41 #5       40    C42 #6        1    C43 #7        1    N5 #8         9
 C6 #9         3    O61 #10       7    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      37    C15 #15      37    C16 #16      37
 H12 #17       5    H13 #18       5    H14 #19       5    H15 #20       5
 H16 #21       5    H421 #22      5    H422 #23      5    H423 #24      5
 H431 #25      5    H432 #26      5    H433 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   N2 #2       N=N    N3 #3       N=N    C4 #4       C=N 
 N41 #5      NC=N   C42 #6      CR     C43 #7      CR     N5 #8       N=C 
 C6 #9       CONN   O61 #10     O=CN   C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     CB     C15 #15     CB     C16 #16     CB  
 H12 #17     HC     H13 #18     HC     H14 #19     HC     H15 #20     HC  
 H16 #21     HC     H421 #22    HC     H422 #23    HC     H423 #24    HC  
 H431 #25    HC     H432 #26    HC     H433 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.115    N2 #2     -0.062    N3 #3     -0.211    C4 #4      0.711
 N41 #5    -0.788    C42 #6     0.369    C43 #7     0.369    N5 #8     -0.661
 C6 #9      0.841    O61 #10   -0.570    C11 #11    0.117    C12 #12   -0.150
 C13 #13   -0.150    C14 #14   -0.150    C15 #15   -0.150    C16 #16   -0.150
 H12 #17    0.150    H13 #18    0.150    H14 #19    0.150    H15 #20    0.150
 H16 #21    0.150    H421 #22   0.000    H422 #23   0.000    H423 #24   0.000
 H431 #25   0.000    H432 #26   0.000    H433 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 N41 #5     0.000    C42 #6     0.000    C43 #7     0.000    N5 #8      0.000
 C6 #9      0.000    O61 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 H12 #17    0.000    H13 #18    0.000    H14 #19    0.000    H15 #20    0.000
 H16 #21    0.000    H421 #22   0.000    H422 #23   0.000    H423 #24   0.000
 H431 #25   0.000    H432 #26   0.000    H433 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -19.28221
 
 Bond Stretching          3.01109
 Angle Bending           17.79446
 Out-of-Plane Bending    -0.14332
 Stretch-Bend             0.73069
 Bond Torsion
     Rotatable Bonds      1.40131
     Ring Bonds           0.00741
     Total Torsion        1.40871
 Nonbonded
     vdW Repulsion       69.63782
     vdW Attraction     -31.40195
     Net vdW             38.23587
 Electrostatic          -80.31971
 
     RMS gradient =  1.85E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         10    9     0      1.360    1.347    0.013     0.051     4.480
 N1 #1      C6 #9         10    3     0      1.393    1.369    0.024     0.228     5.829
 N1 #1      C11 #11       10   37     0      1.440    1.395    0.045     0.732     5.482
 N2 #2      N3 #3          9    9     0      1.241    1.243   -0.002     0.002     7.256
 N3 #3      C4 #4          9    3     1      1.372    1.364    0.008     0.030     6.273
 C4 #4      N41 #5         3   40     0      1.393    1.370    0.023     0.226     6.110
 C4 #4      N5 #8          3    9     0      1.292    1.290    0.002     0.003    10.077
 N41 #5     C42 #6        40    1     0      1.458    1.446    0.012     0.053     4.922
 N41 #5     C43 #7        40    1     0      1.456    1.446    0.010     0.034     4.922
 C42 #6     H421 #22       1    5     0      1.095    1.093    0.002     0.002     4.766
 C42 #6     H422 #23       1    5     0      1.095    1.093    0.002     0.002     4.766
 C42 #6     H423 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C43 #7     H431 #25       1    5     0      1.095    1.093    0.002     0.002     4.766
 C43 #7     H432 #26       1    5     0      1.095    1.093    0.002     0.001     4.766
 C43 #7     H433 #27       1    5     0      1.095    1.093    0.002     0.002     4.766
 N5 #8      C6 #9          9    3     1      1.363    1.364   -0.001     0.001     6.273
 C6 #9      O61 #10        3    7     0      1.228    1.222    0.006     0.032    12.950
 C11 #11    C12 #12       37   37     0      1.412    1.374    0.038     0.529     5.573
 C11 #11    C16 #16       37   37     0      1.403    1.374    0.029     0.327     5.573
 C12 #12    C13 #13       37   37     0      1.400    1.374    0.026     0.260     5.573
 C12 #12    H12 #17       37    5     0      1.088    1.084    0.004     0.005     5.306
 C13 #13    C14 #14       37   37     0      1.388    1.374    0.014     0.081     5.573
 C13 #13    H13 #18       37    5     0      1.087    1.084    0.003     0.004     5.306
 C14 #14    C15 #15       37   37     0      1.389    1.374    0.015     0.093     5.573
 C14 #14    H14 #19       37    5     0      1.087    1.084    0.003     0.003     5.306
 C15 #15    C16 #16       37   37     0      1.402    1.374    0.028     0.302     5.573
 C15 #15    H15 #20       37    5     0      1.088    1.084    0.004     0.005     5.306
 C16 #16    H16 #21       37    5     0      1.085    1.084    0.001     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     3.0111


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6     9   10    3    0     119.939    116.443      3.496      0.307      1.174
 N2   N1 #1      C11    9   10   37    0     114.081    113.553      0.528      0.007      1.222
 C6   N1 #1      C11    3   10   37    0     125.979    118.596      7.383      1.159      1.023
 N1   N2 #2      N3    10    9    9    0     120.355    109.154     11.201      3.849      1.518
 N2   N3 #3      C4     9    9    3    1     120.985    108.355     12.630      4.432      1.390
 N3   C4 #4      N41    9    3   40    1     118.544    124.152     -5.608      0.729      1.018
 N3   C4 #4      N5     9    3    9    1     122.195    120.094      2.101      0.107      1.119
 N41  C4 #4      N5    40    3    9    0     119.261    128.078     -8.817      1.527      0.844
 C4   N41 #5     C42    3   40    1    0     119.543    118.319      1.224      0.033      1.007
 C4   N41 #5     C43    3   40    1    0     120.316    118.319      1.997      0.087      1.007
 C42  N41 #5     C43    1   40    1    0     115.712    113.703      2.009      0.093      1.064
 N41  C42 #6     H421  40    1    5    0     111.310    109.870      1.440      0.032      0.719
 N41  C42 #6     H422  40    1    5    0     111.183    109.870      1.313      0.027      0.719
 N41  C42 #6     H423  40    1    5    0     110.389    109.870      0.519      0.004      0.719
 H421 C42 #6     H422   5    1    5    0     106.675    108.836     -2.161      0.054      0.516
 H421 C42 #6     H423   5    1    5    0     108.223    108.836     -0.613      0.004      0.516
 H422 C42 #6     H423   5    1    5    0     108.930    108.836      0.094      0.000      0.516
 N41  C43 #7     H431  40    1    5    0     111.390    109.870      1.520      0.036      0.719
 N41  C43 #7     H432  40    1    5    0     110.372    109.870      0.502      0.004      0.719
 N41  C43 #7     H433  40    1    5    0     111.145    109.870      1.275      0.025      0.719
 H431 C43 #7     H432   5    1    5    0     108.251    108.836     -0.585      0.004      0.516
 H431 C43 #7     H433   5    1    5    0     106.698    108.836     -2.138      0.052      0.516
 H432 C43 #7     H433   5    1    5    0     108.854    108.836      0.018      0.000      0.516
 C4   N5 #8      C6     3    9    3    1     119.071    111.488      7.583      1.438      1.204
 N1   C6 #9      N5    10    3    9    1     117.447    116.608      0.839      0.018      1.154
 N1   C6 #9      O61   10    3    7    0     124.413    127.152     -2.739      0.152      0.907
 N5   C6 #9      O61    9    3    7    1     118.140    127.084     -8.944      2.137      1.147
 N1   C11 #11    C12   10   37   37    0     120.089    117.918      2.171      0.104      1.025
 N1   C11 #11    C16   10   37   37    0     123.251    117.918      5.333      0.615      1.025
 C12  C11 #11    C16   37   37   37    0     116.660    119.977     -3.317      0.165      0.669
 C11  C12 #12    C13   37   37   37    0     121.883    119.977      1.906      0.053      0.669
 C11  C12 #12    H12   37   37    5    0     121.169    120.571      0.598      0.004      0.563
 C13  C12 #12    H12   37   37    5    0     116.948    120.571     -3.623      0.166      0.563
 C12  C13 #13    C14   37   37   37    0     120.042    119.977      0.065      0.000      0.669
 C12  C13 #13    H13   37   37    5    0     119.890    120.571     -0.681      0.006      0.563
 C14  C13 #13    H13   37   37    5    0     120.068    120.571     -0.503      0.003      0.563
 C13  C14 #14    C15   37   37   37    0     119.406    119.977     -0.571      0.005      0.669
 C13  C14 #14    H14   37   37    5    0     120.351    120.571     -0.220      0.001      0.563
 C15  C14 #14    H14   37   37    5    0     120.244    120.571     -0.327      0.001      0.563
 C14  C15 #15    C16   37   37   37    0     120.447    119.977      0.470      0.003      0.669
 C14  C15 #15    H15   37   37    5    0     119.996    120.571     -0.575      0.004      0.563
 C16  C15 #15    H15   37   37    5    0     119.557    120.571     -1.014      0.013      0.563
 C11  C16 #16    C15   37   37   37    0     121.562    119.977      1.585      0.036      0.669
 C11  C16 #16    H16   37   37    5    0     122.366    120.571      1.795      0.039      0.563
 C15  C16 #16    H16   37   37    5    0     116.072    120.571     -4.499      0.258      0.563

     TOTAL ANGLE STRAIN ENERGY =    17.7945


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6     9   10    3    0     119.939      3.496      0.013      0.034      0.300
 C6   N1 #1      N2     3   10    9    0     119.939      3.496      0.024      0.063      0.300
 N2   N1 #1      C11    9   10   37    0     114.081      0.528      0.013      0.005      0.300
 C11  N1 #1      N2    37   10    9    0     114.081      0.528      0.045      0.018      0.300
 C6   N1 #1      C11    3   10   37    0     125.979      7.383      0.024      0.133      0.300
 C11  N1 #1      C6    37   10    3    0     125.979      7.383      0.045      0.251      0.300
 N1   N2 #2      N3    10    9    9    0     120.355     11.201      0.013      0.108      0.300
 N3   N2 #2      N1     9    9   10    0     120.355     11.201     -0.002     -0.015      0.300
 N2   N3 #3      C4     9    9    3    1     120.985     12.630     -0.002     -0.016      0.300
 C4   N3 #3      N2     3    9    9    1     120.985     12.630      0.008      0.079      0.300
 N3   C4 #4      N41    9    3   40    1     118.544     -5.608      0.008     -0.035      0.300
 N41  C4 #4      N3    40    3    9    1     118.544     -5.608      0.023     -0.098      0.300
 N3   C4 #4      N5     9    3    9    1     122.195      2.101      0.008      0.013      0.300
 N5   C4 #4      N3     9    3    9    1     122.195      2.101      0.002      0.003      0.300
 N41  C4 #4      N5    40    3    9    0     119.261     -8.817      0.023     -0.134      0.260
 N5   C4 #4      N41    9    3   40    0     119.261     -8.817      0.002     -0.031      0.680
 C4   N41 #5     C42    3   40    1    0     119.543      1.224      0.023      0.021      0.300
 C42  N41 #5     C4     1   40    3    0     119.543      1.224      0.012      0.011      0.300
 C4   N41 #5     C43    3   40    1    0     120.316      1.997      0.023      0.035      0.300
 C43  N41 #5     C4     1   40    3    0     120.316      1.997      0.010      0.015      0.300
 C42  N41 #5     C43    1   40    1    0     115.712      2.009      0.012      0.019      0.300
 C43  N41 #5     C42    1   40    1    0     115.712      2.009      0.010      0.015      0.300
 N41  C42 #6     H421  40    1    5    0     111.310      1.440      0.012      0.015      0.335
 H421 C42 #6     N41    5    1   40    0     111.310      1.440      0.002      0.000      0.023
 N41  C42 #6     H422  40    1    5    0     111.183      1.313      0.012      0.014      0.335
 H422 C42 #6     N41    5    1   40    0     111.183      1.313      0.002      0.000      0.023
 N41  C42 #6     H423  40    1    5    0     110.389      0.519      0.012      0.005      0.335
 H423 C42 #6     N41    5    1   40    0     110.389      0.519      0.002      0.000      0.023
 H421 C42 #6     H422   5    1    5    0     106.675     -2.161      0.002     -0.001      0.115
 H422 C42 #6     H421   5    1    5    0     106.675     -2.161      0.002     -0.001      0.115
 H421 C42 #6     H423   5    1    5    0     108.223     -0.613      0.002      0.000      0.115
 H423 C42 #6     H421   5    1    5    0     108.223     -0.613      0.002      0.000      0.115
 H422 C42 #6     H423   5    1    5    0     108.930      0.094      0.002      0.000      0.115
 H423 C42 #6     H422   5    1    5    0     108.930      0.094      0.002      0.000      0.115
 N41  C43 #7     H431  40    1    5    0     111.390      1.520      0.010      0.013      0.335
 H431 C43 #7     N41    5    1   40    0     111.390      1.520      0.002      0.000      0.023
 N41  C43 #7     H432  40    1    5    0     110.372      0.502      0.010      0.004      0.335
 H432 C43 #7     N41    5    1   40    0     110.372      0.502      0.002      0.000      0.023
 N41  C43 #7     H433  40    1    5    0     111.145      1.275      0.010      0.011      0.335
 H433 C43 #7     N41    5    1   40    0     111.145      1.275      0.002      0.000      0.023
 H431 C43 #7     H432   5    1    5    0     108.251     -0.585      0.002      0.000      0.115
 H432 C43 #7     H431   5    1    5    0     108.251     -0.585      0.002      0.000      0.115
 H431 C43 #7     H433   5    1    5    0     106.698     -2.138      0.002     -0.001      0.115
 H433 C43 #7     H431   5    1    5    0     106.698     -2.138      0.002     -0.001      0.115
 H432 C43 #7     H433   5    1    5    0     108.854      0.018      0.002      0.000      0.115
 H433 C43 #7     H432   5    1    5    0     108.854      0.018      0.002      0.000      0.115
 C4   N5 #8      C6     3    9    3    1     119.071      7.583      0.002      0.012      0.300
 C6   N5 #8      C4     3    9    3    1     119.071      7.583     -0.001     -0.006      0.300
 N1   C6 #9      N5    10    3    9    1     117.447      0.839      0.024      0.015      0.300
 N5   C6 #9      N1     9    3   10    1     117.447      0.839     -0.001     -0.001      0.300
 N1   C6 #9      O61   10    3    7    0     124.413     -2.739      0.024     -0.058      0.353
 O61  C6 #9      N1     7    3   10    0     124.413     -2.739      0.006     -0.031      0.771
 N5   C6 #9      O61    9    3    7    2     118.140     -8.944     -0.001      0.007      0.300
 O61  C6 #9      N5     7    3    9    2     118.140     -8.944      0.006     -0.040      0.300
 N1   C11 #11    C12   10   37   37    0     120.089      2.171      0.045      0.074      0.300
 C12  C11 #11    N1    37   37   10    0     120.089      2.171      0.038      0.062      0.300
 N1   C11 #11    C16   10   37   37    0     123.251      5.333      0.045      0.181      0.300
 C16  C11 #11    N1    37   37   10    0     123.251      5.333      0.029      0.118      0.300
 C12  C11 #11    C16   37   37   37    0     116.660     -3.317      0.038      0.129     -0.411
 C16  C11 #11    C12   37   37   37    0     116.660     -3.317      0.029      0.101     -0.411
 C11  C12 #12    C13   37   37   37    0     121.883      1.906      0.038     -0.074     -0.411
 C13  C12 #12    C11   37   37   37    0     121.883      1.906      0.026     -0.051     -0.411
 C11  C12 #12    H12   37   37    5    0     121.169      0.598      0.038      0.014      0.250
 H12  C12 #12    C11    5   37   37    0     121.169      0.598      0.004      0.002      0.279
 C13  C12 #12    H12   37   37    5    0     116.948     -3.623      0.026     -0.059      0.250
 H12  C12 #12    C13    5   37   37    0     116.948     -3.623      0.004     -0.010      0.279
 C12  C13 #13    C14   37   37   37    0     120.042      0.065      0.026     -0.002     -0.411
 C14  C13 #13    C12   37   37   37    0     120.042      0.065      0.014     -0.001     -0.411
 C12  C13 #13    H13   37   37    5    0     119.890     -0.681      0.026     -0.011      0.250
 H13  C13 #13    C12    5   37   37    0     119.890     -0.681      0.003     -0.001      0.279
 C14  C13 #13    H13   37   37    5    0     120.068     -0.503      0.014     -0.005      0.250
 H13  C13 #13    C14    5   37   37    0     120.068     -0.503      0.003     -0.001      0.279
 C13  C14 #14    C15   37   37   37    0     119.406     -0.571      0.014      0.008     -0.411
 C15  C14 #14    C13   37   37   37    0     119.406     -0.571      0.015      0.009     -0.411
 C13  C14 #14    H14   37   37    5    0     120.351     -0.220      0.014     -0.002      0.250
 H14  C14 #14    C13    5   37   37    0     120.351     -0.220      0.003      0.000      0.279
 C15  C14 #14    H14   37   37    5    0     120.244     -0.327      0.015     -0.003      0.250
 H14  C14 #14    C15    5   37   37    0     120.244     -0.327      0.003     -0.001      0.279
 C14  C15 #15    C16   37   37   37    0     120.447      0.470      0.015     -0.008     -0.411
 C16  C15 #15    C14   37   37   37    0     120.447      0.470      0.028     -0.014     -0.411
 C14  C15 #15    H15   37   37    5    0     119.996     -0.575      0.015     -0.006      0.250
 H15  C15 #15    C14    5   37   37    0     119.996     -0.575      0.004     -0.001      0.279
 C16  C15 #15    H15   37   37    5    0     119.557     -1.014      0.028     -0.018      0.250
 H15  C15 #15    C16    5   37   37    0     119.557     -1.014      0.004     -0.003      0.279
 C11  C16 #16    C15   37   37   37    0     121.562      1.585      0.029     -0.048     -0.411
 C15  C16 #16    C11   37   37   37    0     121.562      1.585      0.028     -0.046     -0.411
 C11  C16 #16    H16   37   37    5    0     122.366      1.795      0.029      0.033      0.250
 H16  C16 #16    C11    5   37   37    0     122.366      1.795      0.001      0.001      0.279
 C15  C16 #16    H16   37   37    5    0     116.072     -4.499      0.028     -0.080      0.250
 H16  C16 #16    C15    5   37   37    0     116.072     -4.499      0.001     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7307


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C6   C11 #11        9 10  3 37         0.245       0.000     -0.020
 N2   N1   C11  C6 #9          9 10 37  3        -0.233       0.000     -0.020
 C6   N1   C11  N2 #2          3 10 37  9         0.262       0.000     -0.020
 N3   C4   N41  N5 #8          9  3 40  9         0.000       0.000      0.130
 N3   C4   N5   N41 #5         9  3  9 40         0.000       0.000      0.130
 N41  C4   N5   N3 #3         40  3  9  9         0.000       0.000      0.130
 C4   N41  C42  C43 #7         3 40  1  1       -21.078      -0.049     -0.005
 C4   N41  C43  C42 #6         3 40  1  1        21.251      -0.049     -0.005
 C42  N41  C43  C4 #4          1 40  1  3       -20.321      -0.045     -0.005
 N1   C6   N5   O61 #10       10  3  9  7         0.141       0.000      0.130
 N1   C6   O61  N5 #8         10  3  7  9        -0.152       0.000      0.130
 N5   C6   O61  N1 #1          9  3  7 10         0.142       0.000      0.130
 N1   C11  C12  C16 #16       10 37 37 37         0.095       0.000      0.035
 N1   C11  C16  C12 #12       10 37 37 37        -0.098       0.000      0.035
 C12  C11  C16  N1 #1         37 37 37 10         0.092       0.000      0.035
 C11  C12  C13  H12 #17       37 37 37  5         0.000       0.000      0.015
 C11  C12  H12  C13 #13       37 37  5 37         0.000       0.000      0.015
 C13  C12  H12  C11 #11       37 37  5 37         0.000       0.000      0.015
 C12  C13  C14  H13 #18       37 37 37  5         0.000       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37         0.000       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37         0.000       0.000      0.015
 C13  C14  C15  H14 #19       37 37 37  5         0.000       0.000      0.015
 C13  C14  H14  C15 #15       37 37  5 37         0.000       0.000      0.015
 C15  C14  H14  C13 #13       37 37  5 37         0.000       0.000      0.015
 C14  C15  C16  H15 #20       37 37 37  5         0.000       0.000      0.015
 C14  C15  H15  C16 #16       37 37  5 37         0.000       0.000      0.015
 C16  C15  H15  C14 #14       37 37  5 37         0.000       0.000      0.015
 C11  C16  C15  H16 #21       37 37 37  5         0.117       0.000      0.015
 C11  C16  H16  C15 #15       37 37  5 37        -0.118       0.000      0.015
 C15  C16  H16  C11 #11       37 37  5 37         0.111       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1433


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C4       10   9   9   3     0      -0.481     0.001   0.000  12.000   0.000
 N1   C6 #9      N5 #8      C4       10   3   9   3     1      -0.612     0.000   0.000   1.800   0.000
 N1   C11 #11    C12 #12    C13      10  37  37  37     0    -179.982     0.000   0.000   7.000   0.000
 N1   C11 #11    C12 #12    H12      10  37  37   5     0       0.049     0.000   0.000   7.000   0.000
 N1   C11 #11    C16 #16    C15      10  37  37  37     0     179.981     0.000   0.000   7.000   0.000
 N1   C11 #11    C16 #16    H16      10  37  37   5     0       0.120     0.000   0.000   7.000   0.000
 N2   N1 #1      C6 #9      N5        9  10   3   9     2       0.849     0.001   0.000   6.000   0.000
 N2   N1 #1      C6 #9      O61       9  10   3   7     0    -178.980     0.002   0.000   6.000   0.000
 N2   N1 #1      C11 #11    C12       9  10  37  37     0       0.613     0.001   0.000   6.000   0.000
 N2   N1 #1      C11 #11    C16       9  10  37  37     0    -179.274     0.001   0.000   6.000   0.000
 N2   N3 #3      C4 #4      N41       9   9   3  40     1    -179.243     0.000   0.000   1.800   0.000
 N2   N3 #3      C4 #4      N5        9   9   3   9     1       0.735     0.000   0.000   1.800   0.000
 N3   N2 #2      N1 #1      C6        9   9  10   3     0      -0.301     0.000   0.000   6.000   0.000
 N3   N2 #2      N1 #1      C11       9   9  10  37     0     179.967     0.000   0.000   6.000   0.000
 N3   C4 #4      N41 #5     C42       9   3  40   1     2    -169.254     0.125   0.000   3.600   0.000
 N3   C4 #4      N41 #5     C43       9   3  40   1     2     -13.875     0.207   0.000   3.600   0.000
 N3   C4 #4      N5 #8      C6        9   3   9   3     0      -0.144     0.000   0.000  16.000   0.000
 C4   N41 #5     C42 #6     H421      3  40   1   5     0    -169.199     0.019   0.000   0.000   0.250
 C4   N41 #5     C42 #6     H422      3  40   1   5     0     -50.416     0.015   0.000   0.000   0.250
 C4   N41 #5     C42 #6     H423      3  40   1   5     0      70.596     0.019   0.000   0.000   0.250
 C4   N41 #5     C43 #7     H431      3  40   1   5     0     169.319     0.019   0.000   0.000   0.250
 C4   N41 #5     C43 #7     H432      3  40   1   5     0     -70.400     0.018   0.000   0.000   0.250
 C4   N41 #5     C43 #7     H433      3  40   1   5     0      50.479     0.015   0.000   0.000   0.250
 C4   N5 #8      C6 #9      O61       3   9   3   7     1     179.228     0.000   0.000   1.800   0.000
 N41  C4 #4      N5 #8      C6       40   3   9   3     0     179.833     0.000   0.000  16.000   0.000
 C42  N41 #5     C4 #4      N5        1  40   3   9     0      10.768     0.136   0.000   3.900   0.000
 C42  N41 #5     C43 #7     H431      1  40   1   5     0     -34.402     0.096   0.000   0.000   0.250
 C42  N41 #5     C43 #7     H432      1  40   1   5     0      85.879     0.098   0.000   0.000   0.250
 C42  N41 #5     C43 #7     H433      1  40   1   5     0    -153.242     0.104   0.000   0.000   0.250
 C43  N41 #5     C4 #4      N5        1  40   3   9     0     166.147     0.224   0.000   3.900   0.000
 C43  N41 #5     C42 #6     H421      1  40   1   5     0      34.328     0.097   0.000   0.000   0.250
 C43  N41 #5     C42 #6     H422      1  40   1   5     0     153.111     0.105   0.000   0.000   0.250
 C43  N41 #5     C42 #6     H423      1  40   1   5     0     -85.878     0.098   0.000   0.000   0.250
 N5   C6 #9      N1 #1      C11       9   3  10  37     2    -179.454     0.001   0.000   6.000   0.000
 C6   N1 #1      C11 #11    C12       3  10  37  37     0    -179.100     0.001   0.000   6.000   0.000
 C6   N1 #1      C11 #11    C16       3  10  37  37     0       1.013     0.002   0.000   6.000   0.000
 O61  C6 #9      N1 #1      C11       7   3  10  37     0       0.717     0.001   0.000   6.000   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  37     0       0.028     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0    -179.984     0.000   0.000   7.000   0.000
 C11  C16 #16    C15 #15    C14      37  37  37  37     0      -0.034     0.000   0.000   7.000   0.000
 C11  C16 #16    C15 #15    H15      37  37  37   5     0    -179.994     0.000   0.000   7.000   0.000
 C12  C11 #11    C16 #16    C15      37  37  37  37     0       0.091     0.000   0.000   7.000   0.000
 C12  C11 #11    C16 #16    H16      37  37  37   5     0    -179.771     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  37  37     0       0.033     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    H14      37  37  37   5     0     179.986     0.000   0.000   7.000   0.000
 C13  C12 #12    C11 #11    C16      37  37  37  37     0      -0.088     0.000   0.000   7.000   0.000
 C13  C14 #14    C15 #15    C16      37  37  37  37     0      -0.030     0.000   0.000   7.000   0.000
 C13  C14 #14    C15 #15    H15      37  37  37   5     0     179.930     0.000   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C14  C15 #15    C16 #16    H16      37  37  37   5     0     179.836     0.000   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      37  37  37   5     0    -179.955     0.000   0.000   7.000   0.000
 C16  C11 #11    C12 #12    H12      37  37  37   5     0     179.943     0.000   0.000   7.000   0.000
 C16  C15 #15    C14 #14    H14      37  37  37   5     0    -179.984     0.000   0.000   7.000   0.000
 H12  C12 #12    C13 #13    H13       5  37  37   5     0      -0.014     0.000   0.000   7.000   0.000
 H13  C13 #13    C14 #14    H14       5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H14  C14 #14    C15 #15    H15       5  37  37   5     0      -0.024     0.000   0.000   7.000   0.000
 H15  C15 #15    C16 #16    H16       5  37  37   5     0      -0.124     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.4087


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -40.683    38.236    69.638   -31.402   -80.320     1.401

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.635    3.921    5.779   -1.858   -7.585  3.938  0.070 
 N41 #5     N1 #1       4.027   -0.069    0.046   -0.115    7.382  3.890  0.072 
 N41 #5     N2 #2       3.522   -0.040    0.214   -0.253    3.408  3.841  0.072 
 C42 #6     N3 #3       3.705   -0.064    0.119   -0.183   -5.165  3.867  0.069 
 C43 #7     N2 #2       4.036   -0.065    0.040   -0.105   -1.860  3.867  0.069 
 C43 #7     N3 #3       2.800    1.671    2.788   -1.118   -6.805  3.867  0.069 
 N5 #8      N2 #2       2.700    2.095    3.384   -1.289    3.712  3.789  0.072 
 N5 #8      C42 #6      2.757    2.002    3.237   -1.235  -21.649  3.867  0.069 
 N5 #8      C43 #7      3.635   -0.056    0.151   -0.207  -16.487  3.867  0.069 
 C6 #9      N3 #3       2.686    2.842    4.354   -1.512  -16.155  3.892  0.069 
 C6 #9      N41 #5      3.569   -0.026    0.238   -0.265  -45.620  3.938  0.070 
 C6 #9      C42 #6      4.116   -0.064    0.041   -0.105   24.745  3.961  0.068 
 O61 #10    N2 #2       3.528   -0.068    0.112   -0.181    2.460  3.655  0.072 
 O61 #10    N3 #3       3.913   -0.062    0.030   -0.092   10.077  3.655  0.072 
 O61 #10    C4 #4       3.391   -0.014    0.251   -0.265  -29.335  3.776  0.066 
 C11 #11    N3 #3       3.510    0.031    0.350   -0.318   -1.727  4.015  0.066 
 C11 #11    C4 #4       4.070   -0.067    0.072   -0.139    6.706  4.095  0.067 
 C11 #11    N5 #8       3.723   -0.046    0.172   -0.217   -5.105  4.015  0.066 
 C11 #11    O61 #10     2.937    0.948    1.733   -0.784   -5.561  3.916  0.061 
 C12 #12    N2 #2       2.703    3.518    5.221   -1.703    0.841  4.015  0.066 
 C12 #12    N3 #3       3.940   -0.066    0.085   -0.150    2.634  4.015  0.066 
 C12 #12    C6 #9       3.783   -0.044    0.181   -0.224   -8.196  4.095  0.067 
 C12 #12    O61 #10     4.337   -0.046    0.016   -0.062    6.472  3.916  0.061 
 C13 #13    N1 #1       3.766   -0.048    0.172   -0.220    1.126  4.055  0.068 
 C13 #13    N2 #2       4.102   -0.065    0.050   -0.115    0.744  4.015  0.066 
 C14 #14    N1 #1       4.280   -0.061    0.034   -0.095    1.323  4.055  0.068 
 C14 #14    C11 #11     2.841    3.370    5.039   -1.670   -1.512  4.193  0.068 
 C15 #15    N1 #1       3.784   -0.051    0.162   -0.213    1.120  4.055  0.068 
 C15 #15    C6 #9       4.429   -0.056    0.024   -0.080   -9.352  4.095  0.067 
 C15 #15    O61 #10     4.179   -0.053    0.026   -0.079    6.713  3.916  0.061 
 C15 #15    C12 #12     2.772    4.291    6.243   -1.952    1.986  4.193  0.068 
 C16 #16    N2 #2       3.671   -0.034    0.204   -0.238    0.623  4.015  0.066 
 C16 #16    N5 #8       4.383   -0.053    0.021   -0.075    7.428  4.015  0.066 
 C16 #16    C6 #9       3.028    1.249    2.193   -0.944  -10.207  4.095  0.067 
 C16 #16    O61 #10     2.842    1.429    2.397   -0.968    9.818  3.916  0.061 
 C16 #16    C13 #13     2.782    4.143    6.051   -1.908    1.979  4.193  0.068 
 H12 #17    N1 #1       2.715    0.374    0.720   -0.346   -1.554  3.563  0.030 
 H12 #17    N2 #2       2.371    1.500    2.252   -0.752   -1.275  3.489  0.031 
 H12 #17    N3 #3       3.506   -0.031    0.029   -0.060   -2.956  3.489  0.031 
 H12 #17    C14 #14     3.379   -0.001    0.104   -0.104   -1.634  3.793  0.025 
 H12 #17    C15 #15     3.858   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H12 #17    C16 #16     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H13 #18    C11 #11     3.436   -0.009    0.084   -0.094    1.254  3.793  0.025 
 H13 #18    C15 #15     3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H13 #18    C16 #16     3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H13 #18    H12 #17     2.435    0.081    0.238   -0.157    2.255  2.970  0.022 
 H14 #19    C11 #11     3.928   -0.023    0.016   -0.039    1.465  3.793  0.025 
 H14 #19    C12 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H14 #19    C16 #16     3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H14 #19    H13 #18     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H15 #20    C11 #11     3.426   -0.008    0.088   -0.095    1.258  3.793  0.025 
 H15 #20    C12 #12     3.859   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H15 #20    C13 #13     3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H15 #20    H14 #19     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H16 #21    N1 #1       2.789    0.253    0.544   -0.291   -1.513  3.563  0.030 
 H16 #21    C6 #9       2.780    0.326    0.637   -0.311   14.803  3.633  0.027 
 H16 #21    O61 #10     2.172    2.250    3.279   -1.029  -12.778  3.280  0.036 
 H16 #21    C12 #12     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H16 #21    C13 #13     3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H16 #21    C14 #14     3.375    0.000    0.105   -0.105   -1.636  3.793  0.025 
 H16 #21    H15 #20     2.416    0.095    0.260   -0.165    2.273  2.970  0.022 
 H421 #22   C4 #4       3.378   -0.020    0.069   -0.088    0.000  3.633  0.027 
 H421 #22   C43 #7      2.596    0.707    1.170   -0.463    0.000  3.599  0.028 
 H422 #23   C4 #4       2.719    0.440    0.799   -0.359    0.000  3.633  0.027 
 H422 #23   C43 #7      3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H422 #23   N5 #8       2.578    0.587    1.029   -0.442    0.000  3.489  0.031 
 H422 #23   C6 #9       3.870   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H423 #24   C4 #4       2.843    0.234    0.504   -0.269    0.000  3.633  0.027 
 H423 #24   C43 #7      2.948    0.108    0.313   -0.205    0.000  3.599  0.028 
 H423 #24   N5 #8       2.962    0.050    0.231   -0.181    0.000  3.489  0.031 
 H431 #25   C4 #4       3.383   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H431 #25   C42 #6      2.597    0.704    1.167   -0.463    0.000  3.599  0.028 
 H431 #25   H421 #22    2.247    0.299    0.562   -0.263    0.000  2.970  0.022 
 H432 #26   N3 #3       3.017    0.026    0.187   -0.161    0.000  3.489  0.031 
 H432 #26   C4 #4       2.850    0.225    0.490   -0.265    0.000  3.633  0.027 
 H432 #26   C42 #6      2.947    0.108    0.314   -0.206    0.000  3.599  0.028 
 H432 #26   H423 #24    3.035   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H433 #27   N2 #2       3.760   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H433 #27   N3 #3       2.586    0.565    0.999   -0.433    0.000  3.489  0.031 
 H433 #27   C4 #4       2.729    0.418    0.768   -0.350    0.000  3.633  0.027 
 H433 #27   C42 #6      3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEFVAL

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    N2 #2        54    C3 #3         3    O31 #4        7
 N4 #5         9    C5 #6         3    N51 #7       40    C52 #8        1
 C53 #9        1    N21 #10      40    C22 #11      37    C23 #12      37
 C24 #13      37    C25 #14      37    C26 #15      37    C27 #16      37
 C28 #17       1    H23 #18       5    H24 #19       5    H26 #20       5
 H27 #21       5    H281 #22      5    H282 #23      5    H283 #24      5
 H521 #25      5    H522 #26      5    H523 #27      5    H531 #28      5
 H532 #29      5    H533 #30      5    H1 #31       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=N    N2 #2       N+=N   C3 #3       CONN   O31 #4      O=CN
 N4 #5       N=C    C5 #6       C=N    N51 #7      NC=N   C52 #8      CR  
 C53 #9      CR     N21 #10     NC=C   C22 #11     CB     C23 #12     CB  
 C24 #13     CB     C25 #14     CB     C26 #15     CB     C27 #16     CB  
 C28 #17     CR     H23 #18     HC     H24 #19     HC     H26 #20     HC  
 H27 #21     HC     H281 #22    HC     H282 #23    HC     H283 #24    HC  
 H521 #25    HC     H522 #26    HC     H523 #27    HC     H531 #28    HC  
 H532 #29    HC     H533 #30    HC     H1 #31      HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.093    N2 #2      0.393    C3 #3      1.110    O31 #4    -0.570
 N4 #5     -0.661    C5 #6      0.711    N51 #7    -0.788    C52 #8     0.369
 C53 #9     0.369    N21 #10   -0.340    C22 #11    0.100    C23 #12   -0.150
 C24 #13   -0.150    C25 #14   -0.143    C26 #15   -0.150    C27 #16   -0.150
 C28 #17    0.143    H23 #18    0.150    H24 #19    0.150    H26 #20    0.150
 H27 #21    0.150    H281 #22   0.000    H282 #23   0.000    H283 #24   0.000
 H521 #25   0.000    H522 #26   0.000    H523 #27   0.000    H531 #28   0.000
 H532 #29   0.000    H533 #30   0.000    H1 #31     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      1.000    C3 #3      0.000    O31 #4     0.000
 N4 #5      0.000    C5 #6      0.000    N51 #7     0.000    C52 #8     0.000
 C53 #9     0.000    N21 #10    0.000    C22 #11    0.000    C23 #12    0.000
 C24 #13    0.000    C25 #14    0.000    C26 #15    0.000    C27 #16    0.000
 C28 #17    0.000    H23 #18    0.000    H24 #19    0.000    H26 #20    0.000
 H27 #21    0.000    H281 #22   0.000    H282 #23   0.000    H283 #24   0.000
 H521 #25   0.000    H522 #26   0.000    H523 #27   0.000    H531 #28   0.000
 H532 #29   0.000    H533 #30   0.000    H1 #31     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     13.92912
 
 Bond Stretching          3.37086
 Angle Bending            9.50729
 Out-of-Plane Bending    -0.56843
 Stretch-Bend            -0.10106
 Bond Torsion
     Rotatable Bonds     16.12895
     Ring Bonds           0.12630
     Total Torsion       16.25525
 Nonbonded
     vdW Repulsion       56.77099
     vdW Attraction     -29.53741
     Net vdW             27.23358
 Electrostatic          -41.76837
 
     RMS gradient =  1.91E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          9   54     0      1.332    1.323    0.009     0.026     4.991
 N1 #1      C5 #6          9    3     1      1.397    1.364    0.033     0.453     6.273
 N2 #2      C3 #3         54    3     1      1.537    1.563   -0.026     0.144     2.771
 N2 #2      N21 #10       54   40     0      1.277    1.256    0.021     0.199     6.817
 C3 #3      O31 #4         3    7     0      1.216    1.222   -0.006     0.038    12.950
 C3 #3      N4 #5          3    9     1      1.341    1.364   -0.023     0.249     6.273
 N4 #5      C5 #6          9    3     0      1.304    1.290    0.014     0.132    10.077
 C5 #6      N51 #7         3   40     0      1.383    1.370    0.013     0.072     6.110
 N51 #7     C52 #8        40    1     0      1.461    1.446    0.015     0.082     4.922
 N51 #7     C53 #9        40    1     0      1.465    1.446    0.019     0.118     4.922
 C52 #8     H521 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C52 #8     H522 #26       1    5     0      1.095    1.093    0.002     0.001     4.766
 C52 #8     H523 #27       1    5     0      1.095    1.093    0.002     0.001     4.766
 C53 #9     H531 #28       1    5     0      1.095    1.093    0.002     0.002     4.766
 C53 #9     H532 #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 C53 #9     H533 #30       1    5     0      1.095    1.093    0.002     0.002     4.766
 N21 #10    C22 #11       40   37     0      1.419    1.398    0.021     0.182     6.168
 N21 #10    H1 #31        40   28     0      1.025    1.018    0.007     0.021     6.576
 C22 #11    C23 #12       37   37     0      1.403    1.374    0.029     0.323     5.573
 C22 #11    C27 #16       37   37     0      1.404    1.374    0.030     0.332     5.573
 C23 #12    C24 #13       37   37     0      1.398    1.374    0.024     0.213     5.573
 C23 #12    H23 #18       37    5     0      1.088    1.084    0.004     0.008     5.306
 C24 #13    C25 #14       37   37     0      1.398    1.374    0.024     0.224     5.573
 C24 #13    H24 #19       37    5     0      1.090    1.084    0.006     0.012     5.306
 C25 #14    C26 #15       37   37     0      1.398    1.374    0.024     0.220     5.573
 C25 #14    C28 #17       37    1     0      1.502    1.486    0.016     0.087     4.957
 C26 #15    C27 #16       37   37     0      1.397    1.374    0.023     0.207     5.573
 C26 #15    H26 #20       37    5     0      1.089    1.084    0.005     0.011     5.306
 C27 #16    H27 #21       37    5     0      1.088    1.084    0.004     0.007     5.306
 C28 #17    H281 #22       1    5     0      1.094    1.093    0.001     0.001     4.766
 C28 #17    H282 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C28 #17    H283 #24       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.3709


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    54    9    3    1     101.119     98.943      2.176      0.168      1.643
 N1   N2 #2      C3     9   54    3    1     109.465    114.457     -4.992      0.638      1.128
 N1   N2 #2      N21    9   54   40    0     129.477    123.403      6.074      0.926      1.195
 C3   N2 #2      N21    3   54   40    1     121.033    116.439      4.594      0.495      1.105
 N2   C3 #3      O31   54    3    7    1     120.293    114.184      6.109      1.009      1.288
 N2   C3 #3      N4    54    3    9    2     104.715    108.056     -3.341      0.312      1.244
 O31  C3 #3      N4     7    3    9    1     134.972    127.084      7.888      1.478      1.147
 C3   N4 #5      C5     3    9    3    1     106.168    111.488     -5.320      0.775      1.204
 N1   C5 #6      N4     9    3    9    1     118.532    120.094     -1.562      0.061      1.119
 N1   C5 #6      N51    9    3   40    1     120.493    124.152     -3.659      0.306      1.018
 N4   C5 #6      N51    9    3   40    0     120.973    128.078     -7.105      0.980      0.844
 C5   N51 #7     C52    3   40    1    0     121.350    118.319      3.031      0.199      1.007
 C5   N51 #7     C53    3   40    1    0     120.351    118.319      2.032      0.090      1.007
 C52  N51 #7     C53    1   40    1    0     114.908    113.703      1.205      0.034      1.064
 N51  C52 #8     H521  40    1    5    0     110.994    109.870      1.124      0.020      0.719
 N51  C52 #8     H522  40    1    5    0     111.442    109.870      1.572      0.039      0.719
 N51  C52 #8     H523  40    1    5    0     110.144    109.870      0.274      0.001      0.719
 H521 C52 #8     H522   5    1    5    0     106.897    108.836     -1.939      0.043      0.516
 H521 C52 #8     H523   5    1    5    0     108.772    108.836     -0.064      0.000      0.516
 H522 C52 #8     H523   5    1    5    0     108.481    108.836     -0.355      0.001      0.516
 N51  C53 #9     H531  40    1    5    0     111.006    109.870      1.136      0.020      0.719
 N51  C53 #9     H532  40    1    5    0     110.166    109.870      0.296      0.001      0.719
 N51  C53 #9     H533  40    1    5    0     111.382    109.870      1.512      0.036      0.719
 H531 C53 #9     H532   5    1    5    0     108.905    108.836      0.069      0.000      0.516
 H531 C53 #9     H533   5    1    5    0     106.863    108.836     -1.973      0.045      0.516
 H532 C53 #9     H533   5    1    5    0     108.409    108.836     -0.427      0.002      0.516
 N2   N21 #10    C22   54   40   37    0     114.644    107.777      6.867      1.372      1.394
 N2   N21 #10    H1    54   40   28    0     118.203    118.714     -0.511      0.004      0.738
 C22  N21 #10    H1    37   40   28    0     111.171    110.288      0.883      0.011      0.662
 N21  C22 #11    C23   40   37   37    0     119.671    121.633     -1.962      0.089      1.045
 N21  C22 #11    C27   40   37   37    0     121.674    121.633      0.041      0.000      1.045
 C23  C22 #11    C27   37   37   37    0     118.604    119.977     -1.373      0.028      0.669
 C22  C23 #12    C24   37   37   37    0     120.600    119.977      0.623      0.006      0.669
 C22  C23 #12    H23   37   37    5    0     121.454    120.571      0.883      0.010      0.563
 C24  C23 #12    H23   37   37    5    0     117.945    120.571     -2.626      0.087      0.563
 C23  C24 #13    C25   37   37   37    0     120.538    119.977      0.561      0.005      0.669
 C23  C24 #13    H24   37   37    5    0     119.474    120.571     -1.097      0.015      0.563
 C25  C24 #13    H24   37   37    5    0     119.987    120.571     -0.584      0.004      0.563
 C24  C25 #14    C26   37   37   37    0     119.101    119.977     -0.876      0.011      0.669
 C24  C25 #14    C28   37   37    1    0     120.420    120.419      0.001      0.000      0.803
 C26  C25 #14    C28   37   37    1    0     120.443    120.419      0.024      0.000      0.803
 C25  C26 #15    C27   37   37   37    0     120.477    119.977      0.500      0.004      0.669
 C25  C26 #15    H26   37   37    5    0     120.025    120.571     -0.546      0.004      0.563
 C27  C26 #15    H26   37   37    5    0     119.494    120.571     -1.077      0.014      0.563
 C22  C27 #16    C26   37   37   37    0     120.671    119.977      0.694      0.007      0.669
 C22  C27 #16    H27   37   37    5    0     121.122    120.571      0.551      0.004      0.563
 C26  C27 #16    H27   37   37    5    0     118.185    120.571     -2.386      0.071      0.563
 C25  C28 #17    H281  37    1    5    0     109.952    109.491      0.461      0.003      0.627
 C25  C28 #17    H282  37    1    5    0     110.884    109.491      1.393      0.026      0.627
 C25  C28 #17    H283  37    1    5    0     110.890    109.491      1.399      0.027      0.627
 H281 C28 #17    H282   5    1    5    0     108.900    108.836      0.064      0.000      0.516
 H281 C28 #17    H283   5    1    5    0     108.896    108.836      0.060      0.000      0.516
 H282 C28 #17    H283   5    1    5    0     107.243    108.836     -1.593      0.029      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.5073


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    54    9    3    1     101.119      2.176      0.009      0.014      0.300
 C5   N1 #1      N2     3    9   54    1     101.119      2.176      0.033      0.054      0.300
 N1   N2 #2      C3     9   54    3    1     109.465     -4.992      0.009     -0.033      0.300
 C3   N2 #2      N1     3   54    9    1     109.465     -4.992     -0.026      0.098      0.300
 N1   N2 #2      N21    9   54   40    0     129.477      6.074      0.009      0.040      0.300
 N21  N2 #2      N1    40   54    9    0     129.477      6.074      0.021      0.094      0.300
 C3   N2 #2      N21    3   54   40    1     121.033      4.594     -0.026     -0.090      0.300
 N21  N2 #2      C3    40   54    3    1     121.033      4.594      0.021      0.071      0.300
 N2   C3 #3      O31   54    3    7    2     120.293      6.109     -0.026     -0.120      0.300
 O31  C3 #3      N2     7    3   54    2     120.293      6.109     -0.006     -0.029      0.300
 N2   C3 #3      N4    54    3    9    3     104.715     -3.341     -0.026      0.066      0.300
 N4   C3 #3      N2     9    3   54    3     104.715     -3.341     -0.023      0.058      0.300
 O31  C3 #3      N4     7    3    9    2     134.972      7.888     -0.006     -0.038      0.300
 N4   C3 #3      O31    9    3    7    2     134.972      7.888     -0.023     -0.137      0.300
 C3   N4 #5      C5     3    9    3    1     106.168     -5.320     -0.023      0.092      0.300
 C5   N4 #5      C3     3    9    3    1     106.168     -5.320      0.014     -0.055      0.300
 N1   C5 #6      N4     9    3    9    1     118.532     -1.562      0.033     -0.039      0.300
 N4   C5 #6      N1     9    3    9    1     118.532     -1.562      0.014     -0.016      0.300
 N1   C5 #6      N51    9    3   40    1     120.493     -3.659      0.033     -0.090      0.300
 N51  C5 #6      N1    40    3    9    1     120.493     -3.659      0.013     -0.036      0.300
 N4   C5 #6      N51    9    3   40    0     120.973     -7.105      0.014     -0.166      0.680
 N51  C5 #6      N4    40    3    9    0     120.973     -7.105      0.013     -0.060      0.260
 C5   N51 #7     C52    3   40    1    0     121.350      3.031      0.013      0.030      0.300
 C52  N51 #7     C5     1   40    3    0     121.350      3.031      0.015      0.035      0.300
 C5   N51 #7     C53    3   40    1    0     120.351      2.032      0.013      0.020      0.300
 C53  N51 #7     C5     1   40    3    0     120.351      2.032      0.019      0.028      0.300
 C52  N51 #7     C53    1   40    1    0     114.908      1.205      0.015      0.014      0.300
 C53  N51 #7     C52    1   40    1    0     114.908      1.205      0.019      0.017      0.300
 N51  C52 #8     H521  40    1    5    0     110.994      1.124      0.015      0.015      0.335
 H521 C52 #8     N51    5    1   40    0     110.994      1.124      0.002      0.000      0.023
 N51  C52 #8     H522  40    1    5    0     111.442      1.572      0.015      0.020      0.335
 H522 C52 #8     N51    5    1   40    0     111.442      1.572      0.002      0.000      0.023
 N51  C52 #8     H523  40    1    5    0     110.144      0.274      0.015      0.004      0.335
 H523 C52 #8     N51    5    1   40    0     110.144      0.274      0.002      0.000      0.023
 H521 C52 #8     H522   5    1    5    0     106.897     -1.939      0.002     -0.001      0.115
 H522 C52 #8     H521   5    1    5    0     106.897     -1.939      0.002     -0.001      0.115
 H521 C52 #8     H523   5    1    5    0     108.772     -0.064      0.002      0.000      0.115
 H523 C52 #8     H521   5    1    5    0     108.772     -0.064      0.002      0.000      0.115
 H522 C52 #8     H523   5    1    5    0     108.481     -0.355      0.002      0.000      0.115
 H523 C52 #8     H522   5    1    5    0     108.481     -0.355      0.002      0.000      0.115
 N51  C53 #9     H531  40    1    5    0     111.006      1.136      0.019      0.018      0.335
 H531 C53 #9     N51    5    1   40    0     111.006      1.136      0.002      0.000      0.023
 N51  C53 #9     H532  40    1    5    0     110.166      0.296      0.019      0.005      0.335
 H532 C53 #9     N51    5    1   40    0     110.166      0.296      0.002      0.000      0.023
 N51  C53 #9     H533  40    1    5    0     111.382      1.512      0.019      0.024      0.335
 H533 C53 #9     N51    5    1   40    0     111.382      1.512      0.002      0.000      0.023
 H531 C53 #9     H532   5    1    5    0     108.905      0.069      0.002      0.000      0.115
 H532 C53 #9     H531   5    1    5    0     108.905      0.069      0.002      0.000      0.115
 H531 C53 #9     H533   5    1    5    0     106.863     -1.973      0.002     -0.001      0.115
 H533 C53 #9     H531   5    1    5    0     106.863     -1.973      0.002     -0.001      0.115
 H532 C53 #9     H533   5    1    5    0     108.409     -0.427      0.002      0.000      0.115
 H533 C53 #9     H532   5    1    5    0     108.409     -0.427      0.002      0.000      0.115
 N2   N21 #10    C22   54   40   37    0     114.644      6.867      0.021      0.106      0.300
 C22  N21 #10    N2    37   40   54    0     114.644      6.867      0.021      0.107      0.300
 N2   N21 #10    H1    54   40   28    0     118.203     -0.511      0.021     -0.008      0.300
 H1   N21 #10    N2    28   40   54    0     118.203     -0.511      0.007     -0.001      0.100
 C22  N21 #10    H1    37   40   28    0     111.171      0.883      0.021      0.019      0.423
 H1   N21 #10    C22   28   40   37    0     111.171      0.883      0.007      0.003      0.186
 N21  C22 #11    C23   40   37   37    0     119.671     -1.962      0.021     -0.092      0.901
 C23  C22 #11    N21   37   37   40    0     119.671     -1.962      0.029     -0.062      0.429
 N21  C22 #11    C27   40   37   37    0     121.674      0.041      0.021      0.002      0.901
 C27  C22 #11    N21   37   37   40    0     121.674      0.041      0.030      0.001      0.429
 C23  C22 #11    C27   37   37   37    0     118.604     -1.373      0.029      0.041     -0.411
 C27  C22 #11    C23   37   37   37    0     118.604     -1.373      0.030      0.042     -0.411
 C22  C23 #12    C24   37   37   37    0     120.600      0.623      0.029     -0.019     -0.411
 C24  C23 #12    C22   37   37   37    0     120.600      0.623      0.024     -0.015     -0.411
 C22  C23 #12    H23   37   37    5    0     121.454      0.883      0.029      0.016      0.250
 H23  C23 #12    C22    5   37   37    0     121.454      0.883      0.004      0.003      0.279
 C24  C23 #12    H23   37   37    5    0     117.945     -2.626      0.024     -0.039      0.250
 H23  C23 #12    C24    5   37   37    0     117.945     -2.626      0.004     -0.008      0.279
 C23  C24 #13    C25   37   37   37    0     120.538      0.561      0.024     -0.014     -0.411
 C25  C24 #13    C23   37   37   37    0     120.538      0.561      0.024     -0.014     -0.411
 C23  C24 #13    H24   37   37    5    0     119.474     -1.097      0.024     -0.016      0.250
 H24  C24 #13    C23    5   37   37    0     119.474     -1.097      0.006     -0.004      0.279
 C25  C24 #13    H24   37   37    5    0     119.987     -0.584      0.024     -0.009      0.250
 H24  C24 #13    C25    5   37   37    0     119.987     -0.584      0.006     -0.002      0.279
 C24  C25 #14    C26   37   37   37    0     119.101     -0.876      0.024      0.022     -0.411
 C26  C25 #14    C24   37   37   37    0     119.101     -0.876      0.024      0.022     -0.411
 C24  C25 #14    C28   37   37    1    0     120.420      0.001      0.024      0.000      0.311
 C28  C25 #14    C24    1   37   37    0     120.420      0.001      0.016      0.000      0.485
 C26  C25 #14    C28   37   37    1    0     120.443      0.024      0.024      0.000      0.311
 C28  C25 #14    C26    1   37   37    0     120.443      0.024      0.016      0.000      0.485
 C25  C26 #15    C27   37   37   37    0     120.477      0.500      0.024     -0.012     -0.411
 C27  C26 #15    C25   37   37   37    0     120.477      0.500      0.023     -0.012     -0.411
 C25  C26 #15    H26   37   37    5    0     120.025     -0.546      0.024     -0.008      0.250
 H26  C26 #15    C25    5   37   37    0     120.025     -0.546      0.005     -0.002      0.279
 C27  C26 #15    H26   37   37    5    0     119.494     -1.077      0.023     -0.016      0.250
 H26  C26 #15    C27    5   37   37    0     119.494     -1.077      0.005     -0.004      0.279
 C22  C27 #16    C26   37   37   37    0     120.671      0.694      0.030     -0.021     -0.411
 C26  C27 #16    C22   37   37   37    0     120.671      0.694      0.023     -0.017     -0.411
 C22  C27 #16    H27   37   37    5    0     121.122      0.551      0.030      0.010      0.250
 H27  C27 #16    C22    5   37   37    0     121.122      0.551      0.004      0.002      0.279
 C26  C27 #16    H27   37   37    5    0     118.185     -2.386      0.023     -0.035      0.250
 H27  C27 #16    C26    5   37   37    0     118.185     -2.386      0.004     -0.007      0.279
 C25  C28 #17    H281  37    1    5    0     109.952      0.461      0.016      0.005      0.287
 H281 C28 #17    C25    5    1   37    0     109.952      0.461      0.001      0.000      0.074
 C25  C28 #17    H282  37    1    5    0     110.884      1.393      0.016      0.016      0.287
 H282 C28 #17    C25    5    1   37    0     110.884      1.393      0.002      0.001      0.074
 C25  C28 #17    H283  37    1    5    0     110.890      1.399      0.016      0.016      0.287
 H283 C28 #17    C25    5    1   37    0     110.890      1.399      0.002      0.001      0.074
 H281 C28 #17    H282   5    1    5    0     108.900      0.064      0.001      0.000      0.115
 H282 C28 #17    H281   5    1    5    0     108.900      0.064      0.002      0.000      0.115
 H281 C28 #17    H283   5    1    5    0     108.896      0.060      0.001      0.000      0.115
 H283 C28 #17    H281   5    1    5    0     108.896      0.060      0.002      0.000      0.115
 H282 C28 #17    H283   5    1    5    0     107.243     -1.593      0.002     -0.001      0.115
 H283 C28 #17    H282   5    1    5    0     107.243     -1.593      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1011


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   C3   N21 #10        9 54  3 40        -1.410       0.001      0.020
 N1   N2   N21  C3 #3          9 54 40  3         1.723       0.001      0.020
 C3   N2   N21  N1 #1          3 54 40  9        -1.552       0.001      0.020
 N2   C3   O31  N4 #5         54  3  7  9        -1.370       0.005      0.130
 N2   C3   N4   O31 #4        54  3  9  7         1.223       0.004      0.130
 O31  C3   N4   N2 #2          7  3  9 54        -1.672       0.008      0.130
 N1   C5   N4   N51 #7         9  3  9 40         0.436       0.001      0.130
 N1   C5   N51  N4 #5          9  3 40  9        -0.445       0.001      0.130
 N4   C5   N51  N1 #1          9  3 40  9         0.447       0.001      0.130
 C5   N51  C52  C53 #9         3 40  1  1        18.726      -0.038     -0.005
 C5   N51  C53  C52 #8         3 40  1  1       -18.524      -0.038     -0.005
 C52  N51  C53  C5 #6          1 40  1  3        17.595      -0.034     -0.005
 N2   N21  C22  H1 #31        54 40 37 28       -39.200      -0.168     -0.005
 N2   N21  H1   C22 #11       54 40 28 37        40.681      -0.181     -0.005
 C22  N21  H1   N2 #2         37 40 28 54       -38.028      -0.159     -0.005
 N21  C22  C23  C27 #16       40 37 37 37         2.238       0.005      0.046
 N21  C22  C27  C23 #12       40 37 37 37        -2.285       0.005      0.046
 C23  C22  C27  N21 #10       37 37 37 40         2.215       0.005      0.046
 C22  C23  C24  H23 #18       37 37 37  5         0.000       0.000      0.015
 C22  C23  H23  C24 #13       37 37  5 37         0.000       0.000      0.015
 C24  C23  H23  C22 #11       37 37  5 37         0.000       0.000      0.015
 C23  C24  C25  H24 #19       37 37 37  5         0.365       0.000      0.015
 C23  C24  H24  C25 #14       37 37  5 37        -0.361       0.000      0.015
 C25  C24  H24  C23 #12       37 37  5 37         0.363       0.000      0.015
 C24  C25  C26  C28 #17       37 37 37  1        -1.876       0.003      0.040
 C24  C25  C28  C26 #15       37 37  1 37         1.901       0.003      0.040
 C26  C25  C28  C24 #13       37 37  1 37        -1.901       0.003      0.040
 C25  C26  C27  H26 #20       37 37 37  5         0.702       0.000      0.015
 C25  C26  H26  C27 #16       37 37  5 37        -0.699       0.000      0.015
 C27  C26  H26  C25 #14       37 37  5 37         0.695       0.000      0.015
 C22  C27  C26  H27 #21       37 37 37  5        -1.471       0.001      0.015
 C22  C27  H27  C26 #15       37 37  5 37         1.478       0.001      0.015
 C26  C27  H27  C22 #11       37 37  5 37        -1.436       0.001      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5684


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      O31       9  54   3   7     1    -178.961     0.001   0.000   2.500   0.000
 N1   N2 #2      C3 #3      N4        9  54   3   9     1      -0.378     0.000   0.000   2.500   0.000
 N1   N2 #2      N21 #10    C22       9  54  40  37     0      34.821     1.174   0.000   3.600   0.000
 N1   N2 #2      N21 #10    H1        9  54  40  28     0     169.000     0.131   0.000   3.600   0.000
 N1   C5 #6      N4 #5      C3        9   3   9   3     0      -0.027     0.000   0.000  16.000   0.000
 N1   C5 #6      N51 #7     C52       9   3  40   1     2     -13.276     0.190   0.000   3.600   0.000
 N1   C5 #6      N51 #7     C53       9   3  40   1     2    -171.436     0.080   0.000   3.600   0.000
 N2   N1 #1      C5 #6      N4       54   9   3   9     1      -0.216     0.000   0.000   1.800   0.000
 N2   N1 #1      C5 #6      N51      54   9   3  40     1    -179.709     0.000   0.000   1.800   0.000
 N2   C3 #3      N4 #5      C5       54   3   9   3     1       0.227     0.000   0.000   1.800   0.000
 N2   N21 #10    C22 #11    C23      54  40  37  37     0     106.056     3.694   0.000   4.000   0.000
 N2   N21 #10    C22 #11    C27      54  40  37  37     0     -71.314     3.589   0.000   4.000   0.000
 C3   N2 #2      N1 #1      C5        3  54   9   3     0       0.335     0.000   0.000  12.000   0.000
 C3   N2 #2      N21 #10    C22       3  54  40  37     2    -147.189     1.057   0.000   3.600   0.000
 C3   N2 #2      N21 #10    H1        3  54  40  28     2     -13.011     0.182   0.000   3.600   0.000
 C3   N4 #5      C5 #6      N51       3   9   3  40     0     179.464     0.001   0.000  16.000   0.000
 O31  C3 #3      N2 #2      N21       7   3  54  40     1       2.684     0.005   0.000   2.500   0.000
 O31  C3 #3      N4 #5      C5        7   3   9   3     1     178.498     0.001   0.000   1.800   0.000
 N4   C3 #3      N2 #2      N21       9   3  54  40     1    -178.732     0.001   0.000   2.500   0.000
 N4   C5 #6      N51 #7     C52       9   3  40   1     0     167.243     0.190   0.000   3.900   0.000
 N4   C5 #6      N51 #7     C53       9   3  40   1     0       9.083     0.097   0.000   3.900   0.000
 C5   N1 #1      N2 #2      N21       3   9  54  40     0     178.508     0.008   0.000  12.000   0.000
 C5   N51 #7     C52 #8     H521      3  40   1   5     0      46.324     0.031   0.000   0.000   0.250
 C5   N51 #7     C52 #8     H522      3  40   1   5     0     165.348     0.035   0.000   0.000   0.250
 C5   N51 #7     C52 #8     H523      3  40   1   5     0     -74.200     0.033   0.000   0.000   0.250
 C5   N51 #7     C53 #9     H531      3  40   1   5     0     -47.482     0.026   0.000   0.000   0.250
 C5   N51 #7     C53 #9     H532      3  40   1   5     0      73.231     0.029   0.000   0.000   0.250
 C5   N51 #7     C53 #9     H533      3  40   1   5     0    -166.432     0.030   0.000   0.000   0.250
 C52  N51 #7     C53 #9     H531      1  40   1   5     0     153.023     0.105   0.000   0.000   0.250
 C52  N51 #7     C53 #9     H532      1  40   1   5     0     -86.264     0.101   0.000   0.000   0.250
 C52  N51 #7     C53 #9     H533      1  40   1   5     0      34.073     0.099   0.000   0.000   0.250
 C53  N51 #7     C52 #8     H521      1  40   1   5     0    -154.406     0.096   0.000   0.000   0.250
 C53  N51 #7     C52 #8     H522      1  40   1   5     0     -35.382     0.090   0.000   0.000   0.250
 C53  N51 #7     C52 #8     H523      1  40   1   5     0      85.070     0.093   0.000   0.000   0.250
 N21  C22 #11    C23 #12    C24      40  37  37  37     0    -177.718     0.011   0.000   7.000   0.000
 N21  C22 #11    C23 #12    H23      40  37  37   5     0       2.233     0.011   0.000   7.000   0.000
 N21  C22 #11    C27 #16    C26      40  37  37  37     0     177.753     0.011   0.000   7.000   0.000
 N21  C22 #11    C27 #16    H27      40  37  37   5     0      -3.966     0.033   0.000   7.000   0.000
 C22  C23 #12    C24 #13    C25      37  37  37  37     0      -0.472     0.000   0.000   7.000   0.000
 C22  C23 #12    C24 #13    H24      37  37  37   5     0     179.948     0.000   0.000   7.000   0.000
 C22  C27 #16    C26 #15    C25      37  37  37  37     0       0.294     0.000   0.000   7.000   0.000
 C22  C27 #16    C26 #15    H26      37  37  37   5     0     179.488     0.001   0.000   7.000   0.000
 C23  C22 #11    N21 #10    H1       37  37  40  28     0     -31.274     2.937   0.715   2.628   3.355
 C23  C22 #11    C27 #16    C26      37  37  37  37     0       0.356     0.000   0.000   7.000   0.000
 C23  C22 #11    C27 #16    H27      37  37  37   5     0     178.637     0.004   0.000   7.000   0.000
 C23  C24 #13    C25 #14    C26      37  37  37  37     0       1.114     0.003   0.000   7.000   0.000
 C23  C24 #13    C25 #14    C28      37  37  37   1     0     178.939     0.002   0.000   7.000   0.000
 C24  C23 #12    C22 #11    C27      37  37  37  37     0      -0.268     0.000   0.000   7.000   0.000
 C24  C25 #14    C26 #15    C27      37  37  37  37     0      -1.025     0.002   0.000   7.000   0.000
 C24  C25 #14    C26 #15    H26      37  37  37   5     0     179.785     0.000   0.000   7.000   0.000
 C24  C25 #14    C28 #17    H281     37  37   1   5     0     -88.813    -0.236   0.000  -0.420   0.391
 C24  C25 #14    C28 #17    H282     37  37   1   5     0      31.675     0.063   0.000  -0.420   0.391
 C24  C25 #14    C28 #17    H283     37  37   1   5     0     150.700     0.088   0.000  -0.420   0.391
 C25  C24 #13    C23 #12    H23      37  37  37   5     0     179.576     0.000   0.000   7.000   0.000
 C25  C26 #15    C27 #16    H27      37  37  37   5     0    -178.036     0.008   0.000   7.000   0.000
 C26  C25 #14    C24 #13    H24      37  37  37   5     0    -179.307     0.001   0.000   7.000   0.000
 C26  C25 #14    C28 #17    H281     37  37   1   5     0      88.982    -0.235   0.000  -0.420   0.391
 C26  C25 #14    C28 #17    H282     37  37   1   5     0    -150.530     0.088   0.000  -0.420   0.391
 C26  C25 #14    C28 #17    H283     37  37   1   5     0     -31.504     0.065   0.000  -0.420   0.391
 C27  C22 #11    N21 #10    H1       37  37  40  28     0     151.356     2.206   0.715   2.628   3.355
 C27  C22 #11    C23 #12    H23      37  37  37   5     0     179.683     0.000   0.000   7.000   0.000
 C27  C26 #15    C25 #14    C28      37  37  37   1     0    -178.849     0.003   0.000   7.000   0.000
 C28  C25 #14    C24 #13    H24       1  37  37   5     0      -1.483     0.005   0.000   7.000   0.000
 C28  C25 #14    C26 #15    H26       1  37  37   5     0       1.961     0.008   0.000   7.000   0.000
 H23  C23 #12    C24 #13    H24       5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H26  C26 #15    C27 #16    H27       5  37  37   5     0       1.157     0.003   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    16.2552


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.594    27.234    56.771   -29.537   -41.768    16.129

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O31 #4     N1 #1       3.470   -0.063    0.138   -0.201    3.751  3.655  0.072 
 C5 #6      O31 #4      3.321    0.019    0.322   -0.303  -29.940  3.776  0.066 
 N51 #7     N2 #2       3.434    0.104    0.506   -0.402  -22.146  4.032  0.071 
 N51 #7     C3 #3       3.439    0.035    0.372   -0.337  -62.455  3.938  0.070 
 C52 #8     N1 #1       2.866    1.255    2.217   -0.962   -2.931  3.867  0.069 
 C52 #8     N2 #2       4.144   -0.068    0.052   -0.119   11.486  4.053  0.069 
 C52 #8     C3 #3       4.577   -0.042    0.010   -0.052   29.402  3.961  0.068 
 C52 #8     N4 #5       3.667   -0.061    0.135   -0.196  -16.346  3.867  0.069 
 C53 #9     N1 #1       3.751   -0.067    0.102   -0.169   -2.249  3.867  0.069 
 C53 #9     N2 #2       4.560   -0.049    0.015   -0.064   10.448  4.053  0.069 
 C53 #9     C3 #3       4.123   -0.064    0.040   -0.104   32.602  3.961  0.068 
 C53 #9     N4 #5       2.804    1.643    2.751   -1.107  -21.290  3.867  0.069 
 N21 #10    O31 #4      2.809    0.984    1.842   -0.858   16.883  3.717  0.070 
 N21 #10    N4 #5       3.485   -0.029    0.243   -0.271   15.834  3.841  0.072 
 N21 #10    C5 #6       3.372    0.086    0.469   -0.383  -17.594  3.938  0.070 
 C22 #11    N1 #1       2.813    2.326    3.646   -1.321   -0.809  4.015  0.066 
 C22 #11    C3 #3       3.651   -0.004    0.279   -0.283    7.470  4.095  0.067 
 C22 #11    O31 #4      4.094   -0.057    0.034   -0.091   -4.568  3.916  0.061 
 C22 #11    N4 #5       4.495   -0.048    0.015   -0.063   -4.829  4.015  0.066 
 C22 #11    C5 #6       4.078   -0.067    0.071   -0.138    5.720  4.095  0.067 
 C23 #12    N1 #1       3.864   -0.063    0.108   -0.170    1.184  4.015  0.066 
 C23 #12    N2 #2       3.258    0.618    1.315   -0.696   -4.438  4.174  0.070 
 C23 #12    C3 #3       4.376   -0.058    0.028   -0.087  -12.492  4.095  0.067 
 C24 #13    N2 #2       4.463   -0.061    0.029   -0.090   -4.337  4.174  0.070 
 C24 #13    N21 #10     3.724   -0.039    0.198   -0.237    3.366  4.055  0.068 
 C25 #14    N21 #10     4.240   -0.063    0.038   -0.101    3.776  4.055  0.068 
 C25 #14    C22 #11     2.822    3.597    5.338   -1.740   -1.244  4.193  0.068 
 C26 #15    N1 #1       4.147   -0.064    0.044   -0.107    1.104  4.015  0.066 
 C26 #15    N2 #2       4.293   -0.068    0.049   -0.116   -4.508  4.174  0.070 
 C26 #15    N21 #10     3.740   -0.043    0.187   -0.230    3.351  4.055  0.068 
 C26 #15    C23 #12     2.788    4.049    5.928   -1.879    1.974  4.193  0.068 
 C27 #16    N1 #1       3.012    1.030    1.883   -0.853    1.513  4.015  0.066 
 C27 #16    N2 #2       3.018    1.710    2.846   -1.136   -4.785  4.174  0.070 
 C27 #16    C3 #3       4.547   -0.050    0.017   -0.067  -12.028  4.095  0.067 
 C27 #16    C5 #6       4.407   -0.057    0.026   -0.083   -7.947  4.095  0.067 
 C27 #16    C24 #13     2.787    4.071    5.957   -1.886    1.975  4.193  0.068 
 C28 #17    C22 #11     4.324   -0.059    0.031   -0.090    1.089  4.075  0.067 
 C28 #17    C23 #12     3.804   -0.050    0.158   -0.208   -1.391  4.075  0.067 
 C28 #17    C27 #16     3.804   -0.050    0.158   -0.209   -1.391  4.075  0.067 
 H23 #18    N2 #2       3.469   -0.016    0.072   -0.088    5.562  3.763  0.026 
 H23 #18    N21 #10     2.691    0.422    0.788   -0.366   -4.634  3.563  0.030 
 H23 #18    C25 #14     3.398   -0.004    0.097   -0.101   -1.555  3.793  0.025 
 H23 #18    C26 #15     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H23 #18    C27 #16     3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H24 #19    C22 #11     3.415   -0.006    0.091   -0.097    1.078  3.793  0.025 
 H24 #19    C26 #15     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H24 #19    C27 #16     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H24 #19    C28 #17     2.726    0.383    0.722   -0.339    1.931  3.599  0.028 
 H24 #19    H23 #18     2.444    0.075    0.228   -0.153    2.247  2.970  0.022 
 H26 #20    C22 #11     3.416   -0.007    0.091   -0.097    1.078  3.793  0.025 
 H26 #20    C23 #12     3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H26 #20    C24 #13     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H26 #20    C28 #17     2.727    0.381    0.720   -0.339    1.930  3.599  0.028 
 H27 #21    N1 #1       2.842    0.133    0.369   -0.236   -1.602  3.489  0.031 
 H27 #21    N2 #2       3.060    0.115    0.314   -0.199    6.295  3.763  0.026 
 H27 #21    N21 #10     2.726    0.353    0.690   -0.337   -4.576  3.563  0.030 
 H27 #21    C23 #12     3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H27 #21    C24 #13     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H27 #21    C25 #14     3.398   -0.004    0.097   -0.101   -1.555  3.793  0.025 
 H27 #21    H26 #20     2.448    0.073    0.224   -0.152    2.244  2.970  0.022 
 H281 #22   C24 #13     3.022    0.157    0.371   -0.215    0.000  3.793  0.025 
 H281 #22   C26 #15     3.024    0.155    0.369   -0.214    0.000  3.793  0.025 
 H281 #22   H24 #19     3.136   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H281 #22   H26 #20     3.142   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H282 #23   C23 #12     4.051   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H282 #23   C24 #13     2.676    0.797    1.265   -0.468    0.000  3.793  0.025 
 H282 #23   C26 #15     3.378   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H282 #23   H24 #19     2.482    0.053    0.192   -0.139    0.000  2.970  0.022 
 H283 #24   C24 #13     3.378   -0.001    0.104   -0.104    0.000  3.793  0.025 
 H283 #24   C26 #15     2.676    0.798    1.266   -0.468    0.000  3.793  0.025 
 H283 #24   C27 #16     4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H283 #24   H26 #20     2.481    0.054    0.193   -0.139    0.000  2.970  0.022 
 H521 #25   N1 #1       2.615    0.488    0.891   -0.403    0.000  3.489  0.031 
 H521 #25   N2 #2       3.942   -0.024    0.014   -0.038    0.000  3.763  0.026 
 H521 #25   C5 #6       2.719    0.439    0.798   -0.358    0.000  3.633  0.027 
 H521 #25   C53 #9      3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H522 #26   C5 #6       3.380   -0.020    0.068   -0.088    0.000  3.633  0.027 
 H522 #26   C53 #9      2.596    0.708    1.172   -0.464    0.000  3.599  0.028 
 H523 #27   N1 #1       3.129   -0.006    0.121   -0.127    0.000  3.489  0.031 
 H523 #27   C5 #6       2.887    0.183    0.427   -0.244    0.000  3.633  0.027 
 H523 #27   C53 #9      2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 H531 #28   N4 #5       2.606    0.511    0.923   -0.412    0.000  3.489  0.031 
 H531 #28   C5 #6       2.712    0.456    0.820   -0.365    0.000  3.633  0.027 
 H531 #28   C52 #8      3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H532 #29   N4 #5       3.033    0.020    0.176   -0.155    0.000  3.489  0.031 
 H532 #29   C5 #6       2.869    0.203    0.458   -0.254    0.000  3.633  0.027 
 H532 #29   C52 #8      2.945    0.109    0.316   -0.206    0.000  3.599  0.028 
 H532 #29   H523 #27    3.019   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H533 #30   C5 #6       3.376   -0.019    0.069   -0.089    0.000  3.633  0.027 
 H533 #30   C52 #8      2.589    0.730    1.201   -0.472    0.000  3.599  0.028 
 H533 #30   H522 #26    2.239    0.313    0.582   -0.269    0.000  2.970  0.022 
 H533 #30   H523 #27    3.135   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H1 #31     C3 #3       2.598    0.252    0.560   -0.308   41.756  3.299  0.033 
 H1 #31     O31 #4      2.483   -0.019    0.015   -0.034  -29.887  2.443  0.019 
 H1 #31     C23 #12     2.564    0.459    0.850   -0.392   -5.716  3.403  0.031 
 H1 #31     C27 #16     3.275   -0.029    0.051   -0.081   -4.495  3.403  0.031 
 H1 #31     H23 #18     2.426    0.014    0.120   -0.106    8.048  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEFYUI

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    S2 #2        15    N1 #3        40    C1 #4         3
 C2 #5         2    C3 #6         2    C4 #7         1    C5 #8         1
 C6 #9         1    H3 #10       71    H1 #11       28    H2 #12       28
 H41 #13       5    H42 #14       5    H51 #15       5    H52 #16       5
 H61 #17       5    H62 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    S2 #2       S      N1 #3       NC=C   C1 #4       CSS 
 C2 #5       C=C    C3 #6       C=C    C4 #7       CR     C5 #8       CR  
 C6 #9       CR     H3 #10      HS     H1 #11      HNCC   H2 #12      HNCC
 H41 #13     HC     H42 #14     HC     H51 #15     HC     H52 #16     HC  
 H61 #17     HC     H62 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    S2 #2     -0.321    N1 #3     -0.900    C1 #4      0.507
 C2 #5     -0.124    C3 #6     -0.038    C4 #7      0.138    C5 #8      0.000
 C6 #9      0.138    H3 #10     0.180    H1 #11     0.400    H2 #12     0.400
 H41 #13    0.000    H42 #14    0.000    H51 #15    0.000    H52 #16    0.000
 H61 #17    0.000    H62 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    H3 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H41 #13    0.000    H42 #14    0.000    H51 #15    0.000    H52 #16    0.000
 H61 #17    0.000    H62 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     17.23114
 
 Bond Stretching          1.18085
 Angle Bending           11.64120
 Out-of-Plane Bending    -0.79340
 Stretch-Bend            -0.23296
 Bond Torsion
     Rotatable Bonds      1.89853
     Ring Bonds          -4.12149
     Total Torsion       -2.22296
 Nonbonded
     vdW Repulsion       24.59485
     vdW Attraction     -14.65266
     Net vdW              9.94219
 Electrostatic           -2.28377
 
     RMS gradient =  2.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         16    3     0      1.685    1.665    0.020     0.127     4.735
 S2 #2      C1 #4         15    3     0      1.769    1.748    0.021     0.112     3.536
 S2 #2      H3 #10        15   71     0      1.341    1.341    0.000     0.000     4.014
 N1 #3      C3 #6         40    2     0      1.369    1.370   -0.001     0.001     6.110
 N1 #3      H1 #11        40   28     0      1.017    1.018   -0.001     0.001     6.576
 N1 #3      H2 #12        40   28     0      1.021    1.018    0.003     0.005     6.576
 C1 #4      C2 #5          3    2     1      1.499    1.468    0.031     0.293     4.565
 C2 #5      C3 #6          2    2     0      1.348    1.333    0.015     0.140     9.505
 C2 #5      C6 #9          2    1     0      1.507    1.482    0.025     0.188     4.539
 C3 #6      C4 #7          2    1     0      1.507    1.482    0.025     0.191     4.539
 C4 #7      C5 #8          1    1     0      1.519    1.508    0.011     0.035     4.258
 C4 #7      H41 #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      H42 #14        1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #8      C6 #9          1    1     0      1.524    1.508    0.016     0.072     4.258
 C5 #8      H51 #15        1    5     0      1.098    1.093    0.005     0.008     4.766
 C5 #8      H52 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H61 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #9      H62 #18        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.1808


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S2 #2      H3     3   15   71    0      95.278     97.000     -1.722      0.055      0.830
 C3   N1 #3      H1     2   40   28    0     114.800    111.053      3.747      0.230      0.767
 C3   N1 #3      H2     2   40   28    0     114.279    111.053      3.226      0.171      0.767
 H1   N1 #3      H2    28   40   28    0     112.758    109.160      3.598      0.155      0.560
 S1   C1 #4      S2    16    3   15    0     117.265    124.329     -7.064      1.126      0.981
 S1   C1 #4      C2    16    3    2    1     127.732    124.850      2.882      0.157      0.881
 S2   C1 #4      C2    15    3    2    1     114.989    112.105      2.884      0.189      1.057
 C1   C2 #5      C3     3    2    2    1     127.023    111.297     15.726      2.630      0.545
 C1   C2 #5      C6     3    2    1    1     122.619    116.104      6.515      0.620      0.698
 C3   C2 #5      C6     2    2    1    0     110.349    122.141    -11.792      2.217      0.672
 N1   C3 #6      C2    40    2    2    0     130.608    126.830      3.778      0.235      0.773
 N1   C3 #6      C4    40    2    1    0     118.095    118.515     -0.420      0.004      0.982
 C2   C3 #6      C4     2    2    1    0     111.297    122.141    -10.844      1.864      0.672
 C3   C4 #7      C5     2    1    1    0     103.030    109.445     -6.415      0.694      0.736
 C3   C4 #7      H41    2    1    5    0     112.423    110.292      2.131      0.062      0.632
 C3   C4 #7      H42    2    1    5    0     110.160    110.292     -0.132      0.000      0.632
 C5   C4 #7      H41    1    1    5    0     110.876    110.549      0.327      0.001      0.636
 C5   C4 #7      H42    1    1    5    0     111.426    110.549      0.877      0.011      0.636
 H41  C4 #7      H42    5    1    5    0     108.867    108.836      0.031      0.000      0.516
 C4   C5 #8      C6     1    1    1    0     105.318    109.608     -4.290      0.354      0.851
 C4   C5 #8      H51    1    1    5    0     109.814    110.549     -0.735      0.008      0.636
 C4   C5 #8      H52    1    1    5    0     112.355    110.549      1.806      0.045      0.636
 C6   C5 #8      H51    1    1    5    0     109.799    110.549     -0.750      0.008      0.636
 C6   C5 #8      H52    1    1    5    0     112.294    110.549      1.745      0.042      0.636
 H51  C5 #8      H52    5    1    5    0     107.266    108.836     -1.570      0.028      0.516
 C2   C6 #9      C5     2    1    1    0     103.577    109.445     -5.868      0.578      0.736
 C2   C6 #9      H61    2    1    5    0     113.403    110.292      3.111      0.131      0.632
 C2   C6 #9      H62    2    1    5    0     110.362    110.292      0.070      0.000      0.632
 C5   C6 #9      H61    1    1    5    0     109.262    110.549     -1.287      0.023      0.636
 C5   C6 #9      H62    1    1    5    0     110.889    110.549      0.340      0.002      0.636
 H61  C6 #9      H62    5    1    5    0     109.247    108.836      0.411      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.6412


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S2 #2      H3     3   15   71    0      95.278     -1.722      0.021     -0.014      0.150
 C3   N1 #3      H1     2   40   28    0     114.800      3.747     -0.001     -0.004      0.342
 H1   N1 #3      C3    28   40    2    0     114.800      3.747     -0.001     -0.002      0.156
 C3   N1 #3      H2     2   40   28    0     114.279      3.226     -0.001     -0.004      0.342
 H2   N1 #3      C3    28   40    2    0     114.279      3.226      0.003      0.004      0.156
 H1   N1 #3      H2    28   40   28    0     112.758      3.598     -0.001     -0.001      0.094
 H2   N1 #3      H1    28   40   28    0     112.758      3.598      0.003      0.003      0.094
 S1   C1 #4      S2    16    3   15    0     117.265     -7.064      0.020     -0.175      0.500
 S2   C1 #4      S1    15    3   16    0     117.265     -7.064      0.021     -0.190      0.500
 S1   C1 #4      C2    16    3    2    1     127.732      2.882      0.020      0.071      0.500
 C2   C1 #4      S1     2    3   16    1     127.732      2.882      0.031      0.067      0.300
 S2   C1 #4      C2    15    3    2    1     114.989      2.884      0.021      0.078      0.500
 C2   C1 #4      S2     2    3   15    1     114.989      2.884      0.031      0.067      0.300
 C1   C2 #5      C3     3    2    2    2     127.023     15.726      0.031      0.136      0.112
 C3   C2 #5      C1     2    2    3    2     127.023     15.726      0.015      0.089      0.155
 C1   C2 #5      C6     3    2    1    2     122.619      6.515      0.031      0.147      0.292
 C6   C2 #5      C1     1    2    3    2     122.619      6.515      0.025      0.098      0.244
 C3   C2 #5      C6     2    2    1    0     110.349    -11.792      0.015     -0.089      0.207
 C6   C2 #5      C3     1    2    2    0     110.349    -11.792      0.025     -0.148      0.203
 N1   C3 #6      C2    40    2    2    0     130.608      3.778     -0.001     -0.005      0.390
 C2   C3 #6      N1     2    2   40    0     130.608      3.778      0.015      0.040      0.289
 N1   C3 #6      C4    40    2    1    0     118.095     -0.420     -0.001      0.000      0.300
 C4   C3 #6      N1     1    2   40    0     118.095     -0.420      0.025     -0.008      0.300
 C2   C3 #6      C4     2    2    1    0     111.297    -10.844      0.015     -0.082      0.207
 C4   C3 #6      C2     1    2    2    0     111.297    -10.844      0.025     -0.137      0.203
 C3   C4 #7      C5     2    1    1    0     103.030     -6.415      0.025     -0.079      0.197
 C5   C4 #7      C3     1    1    2    0     103.030     -6.415      0.011     -0.024      0.136
 C3   C4 #7      H41    2    1    5    0     112.423      2.131      0.025      0.031      0.234
 H41  C4 #7      C3     5    1    2    0     112.423      2.131      0.002      0.001      0.088
 C3   C4 #7      H42    2    1    5    0     110.160     -0.132      0.025     -0.002      0.234
 H42  C4 #7      C3     5    1    2    0     110.160     -0.132      0.003      0.000      0.088
 C5   C4 #7      H41    1    1    5    0     110.876      0.327      0.011      0.002      0.227
 H41  C4 #7      C5     5    1    1    0     110.876      0.327      0.002      0.000      0.070
 C5   C4 #7      H42    1    1    5    0     111.426      0.877      0.011      0.005      0.227
 H42  C4 #7      C5     5    1    1    0     111.426      0.877      0.003      0.000      0.070
 H41  C4 #7      H42    5    1    5    0     108.867      0.031      0.002      0.000      0.115
 H42  C4 #7      H41    5    1    5    0     108.867      0.031      0.003      0.000      0.115
 C4   C5 #8      C6     1    1    1    0     105.318     -4.290      0.011     -0.024      0.206
 C6   C5 #8      C4     1    1    1    0     105.318     -4.290      0.016     -0.035      0.206
 C4   C5 #8      H51    1    1    5    0     109.814     -0.735      0.011     -0.005      0.227
 H51  C5 #8      C4     5    1    1    0     109.814     -0.735      0.005     -0.001      0.070
 C4   C5 #8      H52    1    1    5    0     112.355      1.806      0.011      0.011      0.227
 H52  C5 #8      C4     5    1    1    0     112.355      1.806      0.002      0.001      0.070
 C6   C5 #8      H51    1    1    5    0     109.799     -0.750      0.016     -0.007      0.227
 H51  C5 #8      C6     5    1    1    0     109.799     -0.750      0.005     -0.001      0.070
 C6   C5 #8      H52    1    1    5    0     112.294      1.745      0.016      0.016      0.227
 H52  C5 #8      C6     5    1    1    0     112.294      1.745      0.002      0.000      0.070
 H51  C5 #8      H52    5    1    5    0     107.266     -1.570      0.005     -0.002      0.115
 H52  C5 #8      H51    5    1    5    0     107.266     -1.570      0.002     -0.001      0.115
 C2   C6 #9      C5     2    1    1    0     103.577     -5.868      0.025     -0.071      0.197
 C5   C6 #9      C2     1    1    2    0     103.577     -5.868      0.016     -0.031      0.136
 C2   C6 #9      H61    2    1    5    0     113.403      3.111      0.025      0.045      0.234
 H61  C6 #9      C2     5    1    2    0     113.403      3.111      0.001      0.001      0.088
 C2   C6 #9      H62    2    1    5    0     110.362      0.070      0.025      0.001      0.234
 H62  C6 #9      C2     5    1    2    0     110.362      0.070      0.003      0.000      0.088
 C5   C6 #9      H61    1    1    5    0     109.262     -1.287      0.016     -0.011      0.227
 H61  C6 #9      C5     5    1    1    0     109.262     -1.287      0.001      0.000      0.070
 C5   C6 #9      H62    1    1    5    0     110.889      0.340      0.016      0.003      0.227
 H62  C6 #9      C5     5    1    1    0     110.889      0.340      0.003      0.000      0.070
 H61  C6 #9      H62    5    1    5    0     109.247      0.411      0.001      0.000      0.115
 H62  C6 #9      H61    5    1    5    0     109.247      0.411      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2330


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   H1   H2 #12         2 40 28 28        42.207      -0.273     -0.007
 C3   N1   H2   H1 #11         2 40 28 28       -41.992      -0.271     -0.007
 H1   N1   H2   C3 #6         28 40 28  2        41.402      -0.263     -0.007
 S1   C1   S2   C2 #5         16  3 15  2         1.143       0.004      0.130
 S1   C1   C2   S2 #2         16  3  2 15        -1.284       0.005      0.130
 S2   C1   C2   S1 #1         15  3  2 16         1.121       0.004      0.130
 C1   C2   C3   C6 #9          3  2  2  1        -1.016       0.001      0.026
 C1   C2   C6   C3 #6          3  2  1  2         0.963       0.001      0.026
 C3   C2   C6   C1 #4          2  2  1  3        -0.865       0.000      0.026
 N1   C3   C2   C4 #7         40  2  2  1         0.217       0.000      0.020
 N1   C3   C4   C2 #5         40  2  1  2        -0.187       0.000      0.020
 C2   C3   C4   N1 #3          2  2  1 40         0.177       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.7934


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      S2 #2      H3       16   3  15  71     0       1.477     0.001   0.000   1.423   0.000
 S1   C1 #4      C2 #5      C3       16   3   2   2     1      -0.287     0.000   0.000   2.500   0.000
 S1   C1 #4      C2 #5      C6       16   3   2   1     1     178.507     0.002   0.000   2.500   0.000
 S2   C1 #4      C2 #5      C3       15   3   2   2     1    -178.870     0.001   0.000   2.500   0.000
 S2   C1 #4      C2 #5      C6       15   3   2   1     1      -0.076     0.000   0.000   2.500   0.000
 N1   C3 #6      C2 #5      C1       40   2   2   3     0      -1.959     0.014   0.000  12.000   0.000
 N1   C3 #6      C2 #5      C6       40   2   2   1     0     179.124     0.003   0.000  12.000   0.000
 N1   C3 #6      C4 #7      C5       40   2   1   1     0    -163.906     0.000   0.000   0.000   0.000
 N1   C3 #6      C4 #7      H41      40   2   1   5     0     -44.488     0.000   0.000   0.000   0.000
 N1   C3 #6      C4 #7      H42      40   2   1   5     0      77.122     0.000   0.000   0.000   0.000
 C1   C2 #5      C3 #6      C4        3   2   2   1     0     177.807     0.018   0.000  12.000   0.000
 C1   C2 #5      C6 #9      C5        3   2   1   1     2     166.490     0.000   0.000   0.000   0.000
 C1   C2 #5      C6 #9      H61       3   2   1   5     2      48.174    -0.010   0.000   0.000  -0.108
 C1   C2 #5      C6 #9      H62       3   2   1   5     2     -74.766    -0.015   0.000   0.000  -0.108
 C2   C1 #4      S2 #2      H3        2   3  15  71     2    -179.784     0.000   0.000   1.423   0.000
 C2   C3 #6      N1 #3      H1        2   2  40  28     0     147.395     0.790   0.000   3.756  -0.530
 C2   C3 #6      N1 #3      H2        2   2  40  28     0      14.870    -0.206   0.000   3.756  -0.530
 C2   C3 #6      C4 #7      C5        2   2   1   1     5      16.295    -0.539   0.000   0.000  -0.650
 C2   C3 #6      C4 #7      H41       2   2   1   5     0     135.712    -0.578   0.501  -0.410  -0.535
 C2   C3 #6      C4 #7      H42       2   2   1   5     0    -102.677    -0.627   0.501  -0.410  -0.535
 C2   C6 #9      C5 #8      C4        2   1   1   1     5      23.955     1.043   0.200  -0.800   1.500
 C2   C6 #9      C5 #8      H51       2   1   1   5     0     -94.218    -0.172   0.321  -0.411   0.144
 C2   C6 #9      C5 #8      H52       2   1   1   5     0     146.537    -0.013   0.321  -0.411   0.144
 C3   C2 #5      C6 #9      C5        2   2   1   1     5     -14.537    -0.560   0.000   0.000  -0.650
 C3   C2 #5      C6 #9      H61       2   2   1   5     0    -132.853    -0.617   0.501  -0.410  -0.535
 C3   C2 #5      C6 #9      H62       2   2   1   5     0     104.207    -0.645   0.501  -0.410  -0.535
 C3   C4 #7      C5 #8      C6        2   1   1   1     5     -24.393     1.022   0.200  -0.800   1.500
 C3   C4 #7      C5 #8      H51       2   1   1   5     0      93.770    -0.173   0.321  -0.411   0.144
 C3   C4 #7      C5 #8      H52       2   1   1   5     0    -146.936    -0.013   0.321  -0.411   0.144
 C4   C3 #6      N1 #3      H1        1   2  40  28     0     -32.359     1.060   0.000   3.700   0.000
 C4   C3 #6      N1 #3      H2        1   2  40  28     0    -164.883     0.252   0.000   3.700   0.000
 C4   C3 #6      C2 #5      C6        1   2   2   1     5      -1.109     0.004   0.000  12.000   0.000
 C4   C5 #8      C6 #9      H61       1   1   1   5     0     145.103     0.017   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H62       1   1   1   5     0     -94.425    -0.169   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      H41       1   1   1   5     0    -144.876     0.017   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      H42       1   1   1   5     0      93.695    -0.171   0.639  -0.630   0.264
 H41  C4 #7      C5 #8      H51       5   1   1   5     0     -26.714     0.173   0.284  -1.386   0.314
 H41  C4 #7      C5 #8      H52       5   1   1   5     0      92.581    -1.069   0.284  -1.386   0.314
 H42  C4 #7      C5 #8      H51       5   1   1   5     0    -148.142    -0.192   0.284  -1.386   0.314
 H42  C4 #7      C5 #8      H52       5   1   1   5     0     -28.848     0.110   0.284  -1.386   0.314
 H51  C5 #8      C6 #9      H61       5   1   1   5     0      26.930     0.166   0.284  -1.386   0.314
 H51  C5 #8      C6 #9      H62       5   1   1   5     0     147.402    -0.202   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H61       5   1   1   5     0     -92.315    -1.071   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H62       5   1   1   5     0      28.157     0.131   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.2230


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     9.557     9.942    24.595   -14.653    -2.284     1.899

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      S1 #1       3.234    2.120    3.757   -1.637   34.579  4.358  0.119 
 N1 #3      S2 #2       4.876   -0.076    0.016   -0.092   19.475  4.162  0.130 
 C1 #4      N1 #3       3.145    0.427    1.027   -0.600  -35.541  3.938  0.070 
 C3 #6      S1 #1       3.351    1.939    3.564   -1.625    1.063  4.459  0.128 
 C3 #6      S2 #2       4.066   -0.117    0.260   -0.377    0.742  4.286  0.134 
 C4 #7      S1 #1       4.837   -0.090    0.032   -0.122   -3.569  4.372  0.118 
 C4 #7      S2 #2       5.047   -0.063    0.011   -0.074   -2.890  4.180  0.128 
 C4 #7      C1 #4       3.819   -0.064    0.108   -0.172    4.507  3.961  0.068 
 C5 #8      S1 #1       5.216   -0.062    0.012   -0.074    0.000  4.372  0.118 
 C5 #8      S2 #2       4.550   -0.104    0.043   -0.147    0.000  4.180  0.128 
 C5 #8      N1 #3       3.647   -0.051    0.170   -0.222    0.000  3.914  0.070 
 C5 #8      C1 #4       3.816   -0.064    0.109   -0.173    0.000  3.961  0.068 
 C6 #9      S1 #1       4.235   -0.114    0.177   -0.291   -3.052  4.372  0.118 
 C6 #9      S2 #2       3.077    2.536    4.397   -1.861   -3.534  4.180  0.128 
 C6 #9      N1 #3       3.693   -0.059    0.145   -0.204   -8.276  3.914  0.070 
 H3 #10     S1 #1       2.670   -0.015    0.082   -0.098   -6.264  2.912  0.028 
 H3 #10     C2 #5       3.693   -0.026    0.011   -0.037   -1.483  3.403  0.031 
 H1 #11     C2 #5       3.260   -0.029    0.054   -0.083   -3.725  3.403  0.031 
 H1 #11     C4 #7       2.612    0.209    0.497   -0.288    5.173  3.276  0.033 
 H2 #12     S1 #1       2.454    0.055    0.224   -0.169  -20.158  2.912  0.028 
 H2 #12     C1 #4       2.838    0.034    0.208   -0.174   23.297  3.299  0.033 
 H2 #12     C2 #5       2.679    0.243    0.538   -0.295   -4.519  3.403  0.031 
 H2 #12     C4 #7       3.356   -0.032    0.024   -0.056    4.042  3.276  0.033 
 H41 #13    N1 #3       2.709    0.386    0.737   -0.351    0.000  3.563  0.030 
 H41 #13    C2 #5       3.201    0.047    0.195   -0.148    0.000  3.793  0.025 
 H41 #13    C6 #9       3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H41 #13    H1 #11      2.700   -0.020    0.032   -0.053    0.000  2.792  0.021 
 H42 #14    N1 #3       2.891    0.137    0.368   -0.231    0.000  3.563  0.030 
 H42 #14    C2 #5       2.973    0.205    0.443   -0.239    0.000  3.793  0.025 
 H42 #14    C6 #9       2.964    0.096    0.295   -0.198    0.000  3.599  0.028 
 H42 #14    H1 #11      2.719   -0.021    0.030   -0.050    0.000  2.792  0.021 
 H51 #15    C2 #5       2.914    0.275    0.546   -0.271    0.000  3.793  0.025 
 H51 #15    C3 #6       2.898    0.298    0.579   -0.281    0.000  3.793  0.025 
 H51 #15    H41 #13     2.330    0.177    0.385   -0.208    0.000  2.970  0.022 
 H51 #15    H42 #14     3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H52 #16    C2 #5       3.302    0.015    0.136   -0.121    0.000  3.793  0.025 
 H52 #16    C3 #6       3.293    0.017    0.140   -0.123    0.000  3.793  0.025 
 H52 #16    H41 #13     2.752   -0.015    0.056   -0.071    0.000  2.970  0.022 
 H52 #16    H42 #14     2.390    0.116    0.293   -0.177    0.000  2.970  0.022 
 H61 #17    S1 #1       4.556   -0.030    0.012   -0.042    0.000  4.159  0.038 
 H61 #17    S2 #2       2.856    1.026    1.727   -0.700    0.000  3.929  0.044 
 H61 #17    C1 #4       2.910    0.160    0.392   -0.232    0.000  3.633  0.027 
 H61 #17    C3 #6       3.184    0.054    0.208   -0.153    0.000  3.793  0.025 
 H61 #17    C4 #7       3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H61 #17    H51 #15     2.307    0.205    0.427   -0.222    0.000  2.970  0.022 
 H61 #17    H52 #16     2.732   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H62 #18    S2 #2       3.198    0.194    0.533   -0.339    0.000  3.929  0.044 
 H62 #18    C1 #4       3.039    0.066    0.242   -0.175    0.000  3.633  0.027 
 H62 #18    C3 #6       2.973    0.204    0.442   -0.238    0.000  3.793  0.025 
 H62 #18    C4 #7       2.964    0.096    0.294   -0.198    0.000  3.599  0.028 
 H62 #18    H42 #14     3.136   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H62 #18    H51 #15     3.021   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H62 #18    H52 #16     2.382    0.123    0.304   -0.181    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEGLUW
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N1 #2        55    N2 #3        55    C1 #4        57
 C2 #5         1    C3 #6         1    H3 #7        36    H4 #8        36
 H21 #9        5    H22 #10       5    H23 #11       5    H31 #12       5
 H32 #13       5    H33 #14       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N1 #2       NCN+   N2 #3       NCN+   C1 #4       CNN+
 C2 #5       CR     C3 #6       CR     H3 #7       HNN+   H4 #8       HNN+
 H21 #9      HC     H22 #10     HC     H23 #11     HC     H31 #12     HC  
 H32 #13     HC     H33 #14     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.199    N1 #2     -0.754    N2 #3     -0.833    C1 #4      0.908
 C2 #5      0.489    C3 #6      0.489    H3 #7      0.450    H4 #8      0.450
 H21 #9     0.000    H22 #10    0.000    H23 #11    0.000    H31 #12    0.000
 H32 #13    0.000    H33 #14    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N1 #2      0.500    N2 #3      0.500    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H21 #9     0.000    H22 #10    0.000    H23 #11    0.000    H31 #12    0.000
 H32 #13    0.000    H33 #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -57.99964
 
 Bond Stretching          0.43908
 Angle Bending            1.60818
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.13943
 Bond Torsion
     Rotatable Bonds      0.36140
     Ring Bonds           0.00000
     Total Torsion        0.36140
 Nonbonded
     vdW Repulsion       16.67643
     vdW Attraction      -9.15089
     Net vdW              7.52554
 Electrostatic          -68.07328
 
     RMS gradient =  1.30E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #4         12   57     0      1.702    1.694    0.008     0.017     3.714
 N1 #2      C1 #4         55   57     0      1.310    1.319   -0.009     0.039     7.227
 N1 #2      H3 #7         55   36     0      1.006    1.014   -0.008     0.028     6.744
 N1 #2      H4 #8         55   36     0      1.013    1.014   -0.001     0.000     6.744
 N2 #3      C1 #4         55   57     0      1.328    1.319    0.009     0.039     7.227
 N2 #3      C2 #5         55    1     0      1.471    1.454    0.017     0.095     4.646
 N2 #3      C3 #6         55    1     0      1.480    1.454    0.026     0.218     4.646
 C2 #5      H21 #9         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H22 #10        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H23 #11        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #6      H31 #12        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H32 #13        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H33 #14        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.4391


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      H3    57   55   36    0     123.278    119.499      3.779      0.202      0.663
 C1   N1 #2      H4    57   55   36    0     117.612    119.499     -1.887      0.052      0.663
 H3   N1 #2      H4    36   55   36    0     119.110    117.729      1.381      0.015      0.355
 C1   N2 #3      C2    57   55    1    0     121.155    120.606      0.549      0.005      0.751
 C1   N2 #3      C3    57   55    1    0     121.276    120.606      0.670      0.007      0.751
 C2   N2 #3      C3     1   55    1    0     117.569    119.946     -2.377      0.120      0.951
 CL1  C1 #4      N1    12   57   55    0     113.013    118.327     -5.314      0.679      1.058
 CL1  C1 #4      N2    12   57   55    0     121.054    118.327      2.727      0.169      1.058
 N1   C1 #4      N2    55   57   55    0     125.934    126.476     -0.542      0.006      0.855
 N2   C2 #5      H21   55    1    5    0     109.273    108.507      0.766      0.011      0.861
 N2   C2 #5      H22   55    1    5    0     109.275    108.507      0.768      0.011      0.861
 N2   C2 #5      H23   55    1    5    0     111.234    108.507      2.727      0.138      0.861
 H21  C2 #5      H22    5    1    5    0     109.872    108.836      1.036      0.012      0.516
 H21  C2 #5      H23    5    1    5    0     108.587    108.836     -0.249      0.001      0.516
 H22  C2 #5      H23    5    1    5    0     108.585    108.836     -0.251      0.001      0.516
 N2   C3 #6      H31   55    1    5    0     109.540    108.507      1.033      0.020      0.861
 N2   C3 #6      H32   55    1    5    0     110.757    108.507      2.250      0.094      0.861
 N2   C3 #6      H33   55    1    5    0     109.544    108.507      1.037      0.020      0.861
 H31  C3 #6      H32    5    1    5    0     108.181    108.836     -0.655      0.005      0.516
 H31  C3 #6      H33    5    1    5    0     110.621    108.836      1.785      0.036      0.516
 H32  C3 #6      H33    5    1    5    0     108.181    108.836     -0.655      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.6082


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      H3    57   55   36    0     123.278      3.779     -0.009     -0.007      0.080
 H3   N1 #2      C1    36   55   57    0     123.278      3.779     -0.008     -0.007      0.093
 C1   N1 #2      H4    57   55   36    0     117.612     -1.887     -0.009      0.003      0.080
 H4   N1 #2      C1    36   55   57    0     117.612     -1.887     -0.001      0.000      0.093
 H3   N1 #2      H4    36   55   36    0     119.110      1.381     -0.008     -0.003      0.106
 H4   N1 #2      H3    36   55   36    0     119.110      1.381     -0.001      0.000      0.106
 C1   N2 #3      C2    57   55    1    0     121.155      0.549      0.009      0.003      0.211
 C2   N2 #3      C1     1   55   57    0     121.155      0.549      0.017      0.004      0.166
 C1   N2 #3      C3    57   55    1    0     121.276      0.670      0.009      0.003      0.211
 C3   N2 #3      C1     1   55   57    0     121.276      0.670      0.026      0.007      0.166
 C2   N2 #3      C3     1   55    1    0     117.569     -2.377      0.017     -0.031      0.300
 C3   N2 #3      C2     1   55    1    0     117.569     -2.377      0.026     -0.047      0.300
 CL1  C1 #4      N1    12   57   55    0     113.013     -5.314      0.008     -0.054      0.500
 N1   C1 #4      CL1   55   57   12    0     113.013     -5.314     -0.009      0.034      0.300
 CL1  C1 #4      N2    12   57   55    0     121.054      2.727      0.008      0.028      0.500
 N2   C1 #4      CL1   55   57   12    0     121.054      2.727      0.009      0.018      0.300
 N1   C1 #4      N2    55   57   55    0     125.934     -0.542     -0.009      0.001      0.125
 N2   C1 #4      N1    55   57   55    0     125.934     -0.542      0.009     -0.001      0.125
 N2   C2 #5      H21   55    1    5    0     109.273      0.766      0.017      0.013      0.397
 H21  C2 #5      N2     5    1   55    0     109.273      0.766      0.001      0.000      0.030
 N2   C2 #5      H22   55    1    5    0     109.275      0.768      0.017      0.013      0.397
 H22  C2 #5      N2     5    1   55    0     109.275      0.768      0.001      0.000      0.030
 N2   C2 #5      H23   55    1    5    0     111.234      2.727      0.017      0.047      0.397
 H23  C2 #5      N2     5    1   55    0     111.234      2.727      0.000      0.000      0.030
 H21  C2 #5      H22    5    1    5    0     109.872      1.036      0.001      0.000      0.115
 H22  C2 #5      H21    5    1    5    0     109.872      1.036      0.001      0.000      0.115
 H21  C2 #5      H23    5    1    5    0     108.587     -0.249      0.001      0.000      0.115
 H23  C2 #5      H21    5    1    5    0     108.587     -0.249      0.000      0.000      0.115
 H22  C2 #5      H23    5    1    5    0     108.585     -0.251      0.001      0.000      0.115
 H23  C2 #5      H22    5    1    5    0     108.585     -0.251      0.000      0.000      0.115
 N2   C3 #6      H31   55    1    5    0     109.540      1.033      0.026      0.027      0.397
 H31  C3 #6      N2     5    1   55    0     109.540      1.033      0.001      0.000      0.030
 N2   C3 #6      H32   55    1    5    0     110.757      2.250      0.026      0.059      0.397
 H32  C3 #6      N2     5    1   55    0     110.757      2.250      0.001      0.000      0.030
 N2   C3 #6      H33   55    1    5    0     109.544      1.037      0.026      0.027      0.397
 H33  C3 #6      N2     5    1   55    0     109.544      1.037      0.001      0.000      0.030
 H31  C3 #6      H32    5    1    5    0     108.181     -0.655      0.001      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     108.181     -0.655      0.001      0.000      0.115
 H31  C3 #6      H33    5    1    5    0     110.621      1.785      0.001      0.001      0.115
 H33  C3 #6      H31    5    1    5    0     110.621      1.785      0.001      0.001      0.115
 H32  C3 #6      H33    5    1    5    0     108.181     -0.655      0.001      0.000      0.115
 H33  C3 #6      H32    5    1    5    0     108.181     -0.655      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1394


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H3   H4 #8         57 55 36 36         0.000       0.000      0.020
 C1   N1   H4   H3 #7         57 55 36 36         0.000       0.000      0.020
 H3   N1   H4   C1 #4         36 55 36 57         0.000       0.000      0.020
 C1   N2   C2   C3 #6         57 55  1  1         0.000       0.000      0.020
 C1   N2   C3   C2 #5         57 55  1  1         0.000       0.000      0.020
 C2   N2   C3   C1 #4          1 55  1 57         0.000       0.000      0.020
 CL1  C1   N1   N2 #3         12 57 55 55         0.000       0.000      0.080
 CL1  C1   N2   N1 #2         12 57 55 55         0.000       0.000      0.080
 N1   C1   N2   CL1 #1        55 57 55 12         0.000       0.000      0.080

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #4      N1 #2      H3       12  57  55  36     0     180.000     0.000   0.000  10.000   0.000
 CL1  C1 #4      N1 #2      H4       12  57  55  36     0       0.001     0.000   0.000  10.000   0.000
 CL1  C1 #4      N2 #3      C2       12  57  55   1     0    -180.000     0.000   0.000  10.000   0.000
 CL1  C1 #4      N2 #3      C3       12  57  55   1     0      -0.005     0.000   0.000  10.000   0.000
 N1   C1 #4      N2 #3      C2       55  57  55   1     0       0.003    -0.428  -0.428  12.044   0.000
 N1   C1 #4      N2 #3      C3       55  57  55   1     0     179.998     0.000  -0.428  12.044   0.000
 N2   C1 #4      N1 #2      H3       55  57  55  36     0      -0.003     0.965   0.273   8.025   0.692
 N2   C1 #4      N1 #2      H4       55  57  55  36     0     179.998     0.000   0.273   8.025   0.692
 C1   N2 #3      C2 #5      H21      57  55   1   5     0     -60.127    -0.044   0.000  -0.058  -0.092
 C1   N2 #3      C2 #5      H22      57  55   1   5     0      60.122    -0.044   0.000  -0.058  -0.092
 C1   N2 #3      C2 #5      H23      57  55   1   5     0     179.997     0.000   0.000  -0.058  -0.092
 C1   N2 #3      C3 #6      H31      57  55   1   5     0      60.755    -0.044   0.000  -0.058  -0.092
 C1   N2 #3      C3 #6      H32      57  55   1   5     0    -179.998     0.000   0.000  -0.058  -0.092
 C1   N2 #3      C3 #6      H33      57  55   1   5     0     -60.748    -0.044   0.000  -0.058  -0.092
 C2   N2 #3      C3 #6      H31       1  55   1   5     0    -119.250     0.000   0.000   0.000   0.000
 C2   N2 #3      C3 #6      H32       1  55   1   5     0      -0.003     0.000   0.000   0.000   0.000
 C2   N2 #3      C3 #6      H33       1  55   1   5     0     119.246     0.000   0.000   0.000   0.000
 C3   N2 #3      C2 #5      H21       1  55   1   5     0     119.879     0.000   0.000   0.000   0.000
 C3   N2 #3      C2 #5      H22       1  55   1   5     0    -119.872     0.000   0.000   0.000   0.000
 C3   N2 #3      C2 #5      H23       1  55   1   5     0       0.002     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.3614


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -60.186     7.526    16.676    -9.151   -68.073     0.361

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      CL1 #1      4.023   -0.136    0.133   -0.269   -5.956  4.017  0.136 
 C2 #5      N1 #2       2.865    1.060    1.937   -0.878  -31.554  3.819  0.068 
 C3 #6      CL1 #1      2.981    2.431    4.307   -1.876   -8.005  4.017  0.136 
 C3 #6      N1 #2       3.691   -0.065    0.105   -0.171  -24.587  3.819  0.068 
 H3 #7      N2 #3       2.652    0.071    0.290   -0.219  -34.566  3.146  0.036 
 H3 #7      C2 #5       2.609    0.212    0.502   -0.290   27.512  3.276  0.033 
 H4 #8      CL1 #1      2.535   -0.028    0.066   -0.094   -8.627  2.681  0.032 
 H4 #8      N2 #3       3.231   -0.035    0.026   -0.060  -28.466  3.146  0.036 
 H21 #9     N1 #2       2.861    0.073    0.278   -0.205    0.000  3.409  0.033 
 H21 #9     C1 #4       2.745    0.310    0.622   -0.312    0.000  3.563  0.029 
 H21 #9     C3 #6       3.237   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H21 #9     H3 #7       2.425    0.014    0.120   -0.106    0.000  2.792  0.021 
 H22 #10    N1 #2       2.861    0.073    0.278   -0.205    0.000  3.409  0.033 
 H22 #10    C1 #4       2.745    0.310    0.622   -0.312    0.000  3.563  0.029 
 H22 #10    C3 #6       3.237   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H22 #10    H3 #7       2.425    0.014    0.120   -0.106    0.000  2.792  0.021 
 H23 #11    C1 #4       3.342   -0.023    0.065   -0.087    0.000  3.563  0.029 
 H23 #11    C3 #6       2.569    0.799    1.295   -0.496    0.000  3.599  0.028 
 H31 #12    CL1 #1      2.903    0.454    0.972   -0.518    0.000  3.713  0.053 
 H31 #12    C1 #4       2.763    0.281    0.580   -0.299    0.000  3.563  0.029 
 H31 #12    C2 #5       3.235   -0.006    0.106   -0.113    0.000  3.599  0.028 
 H32 #13    CL1 #1      4.069   -0.042    0.016   -0.058    0.000  3.713  0.053 
 H32 #13    C1 #4       3.346   -0.023    0.064   -0.087    0.000  3.563  0.029 
 H32 #13    C2 #5       2.564    0.816    1.318   -0.502    0.000  3.599  0.028 
 H32 #13    H23 #11     2.136    0.563    0.927   -0.363    0.000  2.970  0.022 
 H33 #14    CL1 #1      2.903    0.454    0.972   -0.518    0.000  3.713  0.053 
 H33 #14    C1 #4       2.763    0.281    0.580   -0.299    0.000  3.563  0.029 
 H33 #14    C2 #5       3.235   -0.006    0.106   -0.113    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEGRIQ

 RING  1 HAS   4 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          19
      PI PAIR ON SP2-N          18
 SUBRING  2 has  6 PI electrons
      PI PAIR ON SP2-N          19
      PI PAIR ON SP2-N          18
 SUBRING  3 has  4 PI electrons
 SUBRING  4 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  4 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6         1    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 C13 #13       1    C14 #14      37    C15 #15       1    C16 #16       1
 C17 #17       1    N1 #18       40    N2 #19       40    H1 #20        5
 H3 #21        5    H4 #22        5    H61 #23       5    H62 #24       5
 H8 #25        5    H10 #26       5    H11 #27       5    H131 #28      5
 H132 #29      5    H151 #30      5    H152 #31      5    H161 #32      5
 H162 #33      5    H163 #34      5    H171 #35      5    H172 #36      5
 H173 #37      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CR     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 C13 #13     CR     C14 #14     CB     C15 #15     CR     C16 #16     CR  
 C17 #17     CR     N1 #18      NC=C   N2 #19      NC=C   H1 #20      HC  
 H3 #21      HC     H4 #22      HC     H61 #23     HC     H62 #24     HC  
 H8 #25      HC     H10 #26     HC     H11 #27     HC     H131 #28    HC  
 H132 #29    HC     H151 #30    HC     H152 #31    HC     H161 #32    HC  
 H162 #33    HC     H163 #34    HC     H171 #35    HC     H172 #36    HC  
 H173 #37    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.150    C2 #2     -0.143    C3 #3     -0.150    C4 #4     -0.150
 C5 #5      0.100    C6 #6      0.513    C7 #7     -0.143    C8 #8     -0.150
 C9 #9     -0.143    C10 #10   -0.150    C11 #11   -0.150    C12 #12    0.100
 C13 #13    0.513    C14 #14   -0.143    C15 #15    0.738    C16 #16    0.143
 C17 #17    0.143    N1 #18    -0.838    N2 #19    -0.838    H1 #20     0.150
 H3 #21     0.150    H4 #22     0.150    H61 #23    0.000    H62 #24    0.000
 H8 #25     0.150    H10 #26    0.150    H11 #27    0.150    H131 #28   0.000
 H132 #29   0.000    H151 #30   0.000    H152 #31   0.000    H161 #32   0.000
 H162 #33   0.000    H163 #34   0.000    H171 #35   0.000    H172 #36   0.000
 H173 #37   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 C17 #17    0.000    N1 #18     0.000    N2 #19     0.000    H1 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H61 #23    0.000    H62 #24    0.000
 H8 #25     0.000    H10 #26    0.000    H11 #27    0.000    H131 #28   0.000
 H132 #29   0.000    H151 #30   0.000    H152 #31   0.000    H161 #32   0.000
 H162 #33   0.000    H163 #34   0.000    H171 #35   0.000    H172 #36   0.000
 H173 #37   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.92177
 
 Bond Stretching          5.13200
 Angle Bending            3.60156
 Out-of-Plane Bending    -1.62346
 Stretch-Bend             0.04889
 Bond Torsion
     Rotatable Bonds     -0.36726
     Ring Bonds          21.47713
     Total Torsion       21.10987
 Nonbonded
     vdW Repulsion      106.38476
     vdW Attraction     -50.77941
     Net vdW             55.60535
 Electrostatic          -97.79600
 
     RMS gradient =  1.90E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.400    1.374    0.026     0.262     5.573
 C1 #1      C14 #14       37   37     0      1.404    1.374    0.030     0.346     5.573
 C1 #1      H1 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C2 #2      C3 #3         37   37     0      1.399    1.374    0.025     0.230     5.573
 C2 #2      C16 #16       37    1     0      1.500    1.486    0.014     0.067     4.957
 C3 #3      C4 #4         37   37     0      1.397    1.374    0.023     0.199     5.573
 C3 #3      H3 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #4      C5 #5         37   37     0      1.400    1.374    0.026     0.251     5.573
 C4 #4      H4 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #5      C14 #14       37   37     0      1.407    1.374    0.033     0.406     5.573
 C5 #5      N1 #18        37   40     0      1.418    1.398    0.020     0.172     6.168
 C6 #6      C7 #7          1   37     0      1.514    1.486    0.028     0.258     4.957
 C6 #6      N1 #18         1   40     0      1.475    1.446    0.029     0.279     4.922
 C6 #6      H61 #23        1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #6      H62 #24        1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #7      C8 #8         37   37     0      1.404    1.374    0.030     0.347     5.573
 C7 #7      C12 #12       37   37     0      1.407    1.374    0.033     0.408     5.573
 C8 #8      C9 #9         37   37     0      1.400    1.374    0.026     0.261     5.573
 C8 #8      H8 #25        37    5     0      1.088    1.084    0.004     0.006     5.306
 C9 #9      C10 #10       37   37     0      1.399    1.374    0.025     0.230     5.573
 C9 #9      C17 #17       37    1     0      1.500    1.486    0.014     0.067     4.957
 C10 #10    C11 #11       37   37     0      1.397    1.374    0.023     0.200     5.573
 C10 #10    H10 #26       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #11    C12 #12       37   37     0      1.400    1.374    0.026     0.250     5.573
 C11 #11    H11 #27       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #12    N2 #19        37   40     0      1.418    1.398    0.020     0.173     6.168
 C13 #13    C14 #14        1   37     0      1.514    1.486    0.028     0.257     4.957
 C13 #13    N2 #19         1   40     0      1.475    1.446    0.029     0.279     4.922
 C13 #13    H131 #28       1    5     0      1.098    1.093    0.005     0.007     4.766
 C13 #13    H132 #29       1    5     0      1.098    1.093    0.005     0.007     4.766
 C15 #15    N1 #18         1   40     0      1.458    1.446    0.012     0.051     4.922
 C15 #15    N2 #19         1   40     0      1.458    1.446    0.012     0.051     4.922
 C15 #15    H151 #30       1    5     0      1.099    1.093    0.006     0.014     4.766
 C15 #15    H152 #31       1    5     0      1.099    1.093    0.006     0.014     4.766
 C16 #16    H161 #32       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #16    H162 #33       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #16    H163 #34       1    5     0      1.094    1.093    0.001     0.001     4.766
 C17 #17    H171 #35       1    5     0      1.095    1.093    0.002     0.002     4.766
 C17 #17    H172 #36       1    5     0      1.095    1.093    0.002     0.001     4.766
 C17 #17    H173 #37       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     5.1320


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C14   37   37   37    0     120.737    119.977      0.760      0.008      0.669
 C2   C1 #1      H1    37   37    5    0     119.714    120.571     -0.857      0.009      0.563
 C14  C1 #1      H1    37   37    5    0     119.547    120.571     -1.024      0.013      0.563
 C1   C2 #2      C3    37   37   37    0     119.061    119.977     -0.916      0.012      0.669
 C1   C2 #2      C16   37   37    1    0     120.457    120.419      0.038      0.000      0.803
 C3   C2 #2      C16   37   37    1    0     120.428    120.419      0.009      0.000      0.803
 C2   C3 #3      C4    37   37   37    0     120.461    119.977      0.484      0.003      0.669
 C2   C3 #3      H3    37   37    5    0     120.431    120.571     -0.140      0.000      0.563
 C4   C3 #3      H3    37   37    5    0     119.108    120.571     -1.463      0.027      0.563
 C3   C4 #4      C5    37   37   37    0     120.757    119.977      0.780      0.009      0.669
 C3   C4 #4      H4    37   37    5    0     119.535    120.571     -1.036      0.013      0.563
 C5   C4 #4      H4    37   37    5    0     119.700    120.571     -0.871      0.009      0.563
 C4   C5 #5      C14   37   37   37    0     119.058    119.977     -0.919      0.012      0.669
 C4   C5 #5      N1    37   37   40    0     119.665    121.633     -1.968      0.090      1.045
 C14  C5 #5      N1    37   37   40    0     121.271    121.633     -0.362      0.003      1.045
 C7   C6 #6      N1    37    1   40    0     112.372    109.188      3.184      0.245      1.129
 C7   C6 #6      H61   37    1    5    0     107.927    109.491     -1.564      0.034      0.627
 C7   C6 #6      H62   37    1    5    0     110.139    109.491      0.648      0.006      0.627
 N1   C6 #6      H61   40    1    5    0     107.916    109.870     -1.954      0.061      0.719
 N1   C6 #6      H62   40    1    5    0     111.468    109.870      1.598      0.040      0.719
 H61  C6 #6      H62    5    1    5    0     106.770    108.836     -2.066      0.049      0.516
 C6   C7 #7      C8     1   37   37    0     120.060    120.419     -0.359      0.002      0.803
 C6   C7 #7      C12    1   37   37    0     120.024    120.419     -0.395      0.003      0.803
 C8   C7 #7      C12   37   37   37    0     119.915    119.977     -0.062      0.000      0.669
 C7   C8 #8      C9    37   37   37    0     120.742    119.977      0.765      0.009      0.669
 C7   C8 #8      H8    37   37    5    0     119.542    120.571     -1.029      0.013      0.563
 C9   C8 #8      H8    37   37    5    0     119.716    120.571     -0.855      0.009      0.563
 C8   C9 #9      C10   37   37   37    0     119.057    119.977     -0.920      0.012      0.669
 C8   C9 #9      C17   37   37    1    0     120.455    120.419      0.036      0.000      0.803
 C10  C9 #9      C17   37   37    1    0     120.430    120.419      0.011      0.000      0.803
 C9   C10 #10    C11   37   37   37    0     120.459    119.977      0.482      0.003      0.669
 C9   C10 #10    H10   37   37    5    0     120.430    120.571     -0.141      0.000      0.563
 C11  C10 #10    H10   37   37    5    0     119.110    120.571     -1.461      0.027      0.563
 C10  C11 #11    C12   37   37   37    0     120.768    119.977      0.791      0.009      0.669
 C10  C11 #11    H11   37   37    5    0     119.517    120.571     -1.054      0.014      0.563
 C12  C11 #11    H11   37   37    5    0     119.711    120.571     -0.860      0.009      0.563
 C7   C12 #12    C11   37   37   37    0     119.041    119.977     -0.936      0.013      0.669
 C7   C12 #12    N2    37   37   40    0     121.255    121.633     -0.378      0.003      1.045
 C11  C12 #12    N2    37   37   40    0     119.693    121.633     -1.940      0.087      1.045
 C14  C13 #13    N2    37    1   40    0     112.350    109.188      3.162      0.242      1.129
 C14  C13 #13    H131  37    1    5    0     107.936    109.491     -1.555      0.034      0.627
 C14  C13 #13    H132  37    1    5    0     110.132    109.491      0.641      0.006      0.627
 N2   C13 #13    H131  40    1    5    0     107.929    109.870     -1.941      0.060      0.719
 N2   C13 #13    H132  40    1    5    0     111.474    109.870      1.604      0.040      0.719
 H131 C13 #13    H132   5    1    5    0     106.773    108.836     -2.063      0.049      0.516
 C1   C14 #14    C5    37   37   37    0     119.910    119.977     -0.067      0.000      0.669
 C1   C14 #14    C13   37   37    1    0     120.074    120.419     -0.345      0.002      0.803
 C5   C14 #14    C13   37   37    1    0     120.013    120.419     -0.406      0.003      0.803
 N1   C15 #15    N2    40    1   40    0     109.818    112.005     -2.187      0.126      1.182
 N1   C15 #15    H151  40    1    5    0     110.512    109.870      0.642      0.006      0.719
 N1   C15 #15    H152  40    1    5    0     110.427    109.870      0.557      0.005      0.719
 N2   C15 #15    H151  40    1    5    0     110.442    109.870      0.572      0.005      0.719
 N2   C15 #15    H152  40    1    5    0     110.508    109.870      0.638      0.006      0.719
 H151 C15 #15    H152   5    1    5    0     105.051    108.836     -3.785      0.166      0.516
 C2   C16 #16    H161  37    1    5    0     110.919    109.491      1.428      0.028      0.627
 C2   C16 #16    H162  37    1    5    0     110.883    109.491      1.392      0.026      0.627
 C2   C16 #16    H163  37    1    5    0     109.988    109.491      0.497      0.003      0.627
 H161 C16 #16    H162   5    1    5    0     107.219    108.836     -1.617      0.030      0.516
 H161 C16 #16    H163   5    1    5    0     108.867    108.836      0.031      0.000      0.516
 H162 C16 #16    H163   5    1    5    0     108.888    108.836      0.052      0.000      0.516
 C9   C17 #17    H171  37    1    5    0     110.886    109.491      1.395      0.026      0.627
 C9   C17 #17    H172  37    1    5    0     110.915    109.491      1.424      0.028      0.627
 C9   C17 #17    H173  37    1    5    0     109.990    109.491      0.499      0.003      0.627
 H171 C17 #17    H172   5    1    5    0     107.220    108.836     -1.616      0.030      0.516
 H171 C17 #17    H173   5    1    5    0     108.887    108.836      0.051      0.000      0.516
 H172 C17 #17    H173   5    1    5    0     108.865    108.836      0.029      0.000      0.516
 C5   N1 #18     C6    37   40    1    0     111.490    107.349      4.141      0.305      0.835
 C5   N1 #18     C15   37   40    1    0     111.682    107.349      4.333      0.333      0.835
 C6   N1 #18     C15    1   40    1    0     110.359    113.703     -3.344      0.267      1.064
 C12  N2 #19     C13   37   40    1    0     111.552    107.349      4.203      0.314      0.835
 C12  N2 #19     C15   37   40    1    0     111.666    107.349      4.317      0.331      0.835
 C13  N2 #19     C15    1   40    1    0     110.359    113.703     -3.344      0.267      1.064

     TOTAL ANGLE STRAIN ENERGY =     3.6016


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C14   37   37   37    0     120.737      0.760      0.026     -0.021     -0.411
 C14  C1 #1      C2    37   37   37    0     120.737      0.760      0.030     -0.024     -0.411
 C2   C1 #1      H1    37   37    5    0     119.714     -0.857      0.026     -0.014      0.250
 H1   C1 #1      C2     5   37   37    0     119.714     -0.857      0.004     -0.002      0.279
 C14  C1 #1      H1    37   37    5    0     119.547     -1.024      0.030     -0.019      0.250
 H1   C1 #1      C14    5   37   37    0     119.547     -1.024      0.004     -0.003      0.279
 C1   C2 #2      C3    37   37   37    0     119.061     -0.916      0.026      0.025     -0.411
 C3   C2 #2      C1    37   37   37    0     119.061     -0.916      0.025      0.023     -0.411
 C1   C2 #2      C16   37   37    1    0     120.457      0.038      0.026      0.001      0.311
 C16  C2 #2      C1     1   37   37    0     120.457      0.038      0.014      0.001      0.485
 C3   C2 #2      C16   37   37    1    0     120.428      0.009      0.025      0.000      0.311
 C16  C2 #2      C3     1   37   37    0     120.428      0.009      0.014      0.000      0.485
 C2   C3 #3      C4    37   37   37    0     120.461      0.484      0.025     -0.012     -0.411
 C4   C3 #3      C2    37   37   37    0     120.461      0.484      0.023     -0.011     -0.411
 C2   C3 #3      H3    37   37    5    0     120.431     -0.140      0.025     -0.002      0.250
 H3   C3 #3      C2     5   37   37    0     120.431     -0.140      0.003      0.000      0.279
 C4   C3 #3      H3    37   37    5    0     119.108     -1.463      0.023     -0.021      0.250
 H3   C3 #3      C4     5   37   37    0     119.108     -1.463      0.003     -0.003      0.279
 C3   C4 #4      C5    37   37   37    0     120.757      0.780      0.023     -0.018     -0.411
 C5   C4 #4      C3    37   37   37    0     120.757      0.780      0.026     -0.021     -0.411
 C3   C4 #4      H4    37   37    5    0     119.535     -1.036      0.023     -0.015      0.250
 H4   C4 #4      C3     5   37   37    0     119.535     -1.036      0.003     -0.002      0.279
 C5   C4 #4      H4    37   37    5    0     119.700     -0.871      0.026     -0.014      0.250
 H4   C4 #4      C5     5   37   37    0     119.700     -0.871      0.003     -0.002      0.279
 C4   C5 #5      C14   37   37   37    0     119.058     -0.919      0.026      0.024     -0.411
 C14  C5 #5      C4    37   37   37    0     119.058     -0.919      0.033      0.031     -0.411
 C4   C5 #5      N1    37   37   40    0     119.665     -1.968      0.026     -0.054      0.429
 N1   C5 #5      C4    40   37   37    0     119.665     -1.968      0.020     -0.090      0.901
 C14  C5 #5      N1    37   37   40    0     121.271     -0.362      0.033     -0.013      0.429
 N1   C5 #5      C14   40   37   37    0     121.271     -0.362      0.020     -0.016      0.901
 C7   C6 #6      N1    37    1   40    0     112.372      3.184      0.028      0.066      0.300
 N1   C6 #6      C7    40    1   37    0     112.372      3.184      0.029      0.069      0.300
 C7   C6 #6      H61   37    1    5    0     107.927     -1.564      0.028     -0.031      0.287
 H61  C6 #6      C7     5    1   37    0     107.927     -1.564      0.005     -0.001      0.074
 C7   C6 #6      H62   37    1    5    0     110.139      0.648      0.028      0.013      0.287
 H62  C6 #6      C7     5    1   37    0     110.139      0.648      0.005      0.001      0.074
 N1   C6 #6      H61   40    1    5    0     107.916     -1.954      0.029     -0.047      0.335
 H61  C6 #6      N1     5    1   40    0     107.916     -1.954      0.005     -0.001      0.023
 N1   C6 #6      H62   40    1    5    0     111.468      1.598      0.029      0.039      0.335
 H62  C6 #6      N1     5    1   40    0     111.468      1.598      0.005      0.000      0.023
 H61  C6 #6      H62    5    1    5    0     106.770     -2.066      0.005     -0.003      0.115
 H62  C6 #6      H61    5    1    5    0     106.770     -2.066      0.005     -0.003      0.115
 C6   C7 #7      C8     1   37   37    0     120.060     -0.359      0.028     -0.012      0.485
 C8   C7 #7      C6    37   37    1    0     120.060     -0.359      0.030     -0.009      0.311
 C6   C7 #7      C12    1   37   37    0     120.024     -0.395      0.028     -0.013      0.485
 C12  C7 #7      C6    37   37    1    0     120.024     -0.395      0.033     -0.010      0.311
 C8   C7 #7      C12   37   37   37    0     119.915     -0.062      0.030      0.002     -0.411
 C12  C7 #7      C8    37   37   37    0     119.915     -0.062      0.033      0.002     -0.411
 C7   C8 #8      C9    37   37   37    0     120.742      0.765      0.030     -0.024     -0.411
 C9   C8 #8      C7    37   37   37    0     120.742      0.765      0.026     -0.021     -0.411
 C7   C8 #8      H8    37   37    5    0     119.542     -1.029      0.030     -0.020      0.250
 H8   C8 #8      C7     5   37   37    0     119.542     -1.029      0.004     -0.003      0.279
 C9   C8 #8      H8    37   37    5    0     119.716     -0.855      0.026     -0.014      0.250
 H8   C8 #8      C9     5   37   37    0     119.716     -0.855      0.004     -0.002      0.279
 C8   C9 #9      C10   37   37   37    0     119.057     -0.920      0.026      0.025     -0.411
 C10  C9 #9      C8    37   37   37    0     119.057     -0.920      0.025      0.023     -0.411
 C8   C9 #9      C17   37   37    1    0     120.455      0.036      0.026      0.001      0.311
 C17  C9 #9      C8     1   37   37    0     120.455      0.036      0.014      0.001      0.485
 C10  C9 #9      C17   37   37    1    0     120.430      0.011      0.025      0.000      0.311
 C17  C9 #9      C10    1   37   37    0     120.430      0.011      0.014      0.000      0.485
 C9   C10 #10    C11   37   37   37    0     120.459      0.482      0.025     -0.012     -0.411
 C11  C10 #10    C9    37   37   37    0     120.459      0.482      0.023     -0.011     -0.411
 C9   C10 #10    H10   37   37    5    0     120.430     -0.141      0.025     -0.002      0.250
 H10  C10 #10    C9     5   37   37    0     120.430     -0.141      0.003      0.000      0.279
 C11  C10 #10    H10   37   37    5    0     119.110     -1.461      0.023     -0.021      0.250
 H10  C10 #10    C11    5   37   37    0     119.110     -1.461      0.003     -0.003      0.279
 C10  C11 #11    C12   37   37   37    0     120.768      0.791      0.023     -0.019     -0.411
 C12  C11 #11    C10   37   37   37    0     120.768      0.791      0.026     -0.021     -0.411
 C10  C11 #11    H11   37   37    5    0     119.517     -1.054      0.023     -0.015      0.250
 H11  C11 #11    C10    5   37   37    0     119.517     -1.054      0.003     -0.002      0.279
 C12  C11 #11    H11   37   37    5    0     119.711     -0.860      0.026     -0.014      0.250
 H11  C11 #11    C12    5   37   37    0     119.711     -0.860      0.003     -0.002      0.279
 C7   C12 #12    C11   37   37   37    0     119.041     -0.936      0.033      0.032     -0.411
 C11  C12 #12    C7    37   37   37    0     119.041     -0.936      0.026      0.025     -0.411
 C7   C12 #12    N2    37   37   40    0     121.255     -0.378      0.033     -0.013      0.429
 N2   C12 #12    C7    40   37   37    0     121.255     -0.378      0.020     -0.017      0.901
 C11  C12 #12    N2    37   37   40    0     119.693     -1.940      0.026     -0.054      0.429
 N2   C12 #12    C11   40   37   37    0     119.693     -1.940      0.020     -0.088      0.901
 C14  C13 #13    N2    37    1   40    0     112.350      3.162      0.028      0.066      0.300
 N2   C13 #13    C14   40    1   37    0     112.350      3.162      0.029      0.069      0.300
 C14  C13 #13    H131  37    1    5    0     107.936     -1.555      0.028     -0.031      0.287
 H131 C13 #13    C14    5    1   37    0     107.936     -1.555      0.005     -0.001      0.074
 C14  C13 #13    H132  37    1    5    0     110.132      0.641      0.028      0.013      0.287
 H132 C13 #13    C14    5    1   37    0     110.132      0.641      0.005      0.001      0.074
 N2   C13 #13    H131  40    1    5    0     107.929     -1.941      0.029     -0.047      0.335
 H131 C13 #13    N2     5    1   40    0     107.929     -1.941      0.005     -0.001      0.023
 N2   C13 #13    H132  40    1    5    0     111.474      1.604      0.029      0.039      0.335
 H132 C13 #13    N2     5    1   40    0     111.474      1.604      0.005      0.000      0.023
 H131 C13 #13    H132   5    1    5    0     106.773     -2.063      0.005     -0.003      0.115
 H132 C13 #13    H131   5    1    5    0     106.773     -2.063      0.005     -0.003      0.115
 C1   C14 #14    C5    37   37   37    0     119.910     -0.067      0.030      0.002     -0.411
 C5   C14 #14    C1    37   37   37    0     119.910     -0.067      0.033      0.002     -0.411
 C1   C14 #14    C13   37   37    1    0     120.074     -0.345      0.030     -0.008      0.311
 C13  C14 #14    C1     1   37   37    0     120.074     -0.345      0.028     -0.012      0.485
 C5   C14 #14    C13   37   37    1    0     120.013     -0.406      0.033     -0.010      0.311
 C13  C14 #14    C5     1   37   37    0     120.013     -0.406      0.028     -0.014      0.485
 N1   C15 #15    N2    40    1   40    0     109.818     -2.187      0.012     -0.020      0.300
 N2   C15 #15    N1    40    1   40    0     109.818     -2.187      0.012     -0.020      0.300
 N1   C15 #15    H151  40    1    5    0     110.512      0.642      0.012      0.007      0.335
 H151 C15 #15    N1     5    1   40    0     110.512      0.642      0.006      0.000      0.023
 N1   C15 #15    H152  40    1    5    0     110.427      0.557      0.012      0.006      0.335
 H152 C15 #15    N1     5    1   40    0     110.427      0.557      0.006      0.000      0.023
 N2   C15 #15    H151  40    1    5    0     110.442      0.572      0.012      0.006      0.335
 H151 C15 #15    N2     5    1   40    0     110.442      0.572      0.006      0.000      0.023
 N2   C15 #15    H152  40    1    5    0     110.508      0.638      0.012      0.007      0.335
 H152 C15 #15    N2     5    1   40    0     110.508      0.638      0.006      0.000      0.023
 H151 C15 #15    H152   5    1    5    0     105.051     -3.785      0.006     -0.007      0.115
 H152 C15 #15    H151   5    1    5    0     105.051     -3.785      0.006     -0.007      0.115
 C2   C16 #16    H161  37    1    5    0     110.919      1.428      0.014      0.014      0.287
 H161 C16 #16    C2     5    1   37    0     110.919      1.428      0.002      0.001      0.074
 C2   C16 #16    H162  37    1    5    0     110.883      1.392      0.014      0.014      0.287
 H162 C16 #16    C2     5    1   37    0     110.883      1.392      0.002      0.001      0.074
 C2   C16 #16    H163  37    1    5    0     109.988      0.497      0.014      0.005      0.287
 H163 C16 #16    C2     5    1   37    0     109.988      0.497      0.001      0.000      0.074
 H161 C16 #16    H162   5    1    5    0     107.219     -1.617      0.002     -0.001      0.115
 H162 C16 #16    H161   5    1    5    0     107.219     -1.617      0.002     -0.001      0.115
 H161 C16 #16    H163   5    1    5    0     108.867      0.031      0.002      0.000      0.115
 H163 C16 #16    H161   5    1    5    0     108.867      0.031      0.001      0.000      0.115
 H162 C16 #16    H163   5    1    5    0     108.888      0.052      0.002      0.000      0.115
 H163 C16 #16    H162   5    1    5    0     108.888      0.052      0.001      0.000      0.115
 C9   C17 #17    H171  37    1    5    0     110.886      1.395      0.014      0.014      0.287
 H171 C17 #17    C9     5    1   37    0     110.886      1.395      0.002      0.001      0.074
 C9   C17 #17    H172  37    1    5    0     110.915      1.424      0.014      0.014      0.287
 H172 C17 #17    C9     5    1   37    0     110.915      1.424      0.002      0.001      0.074
 C9   C17 #17    H173  37    1    5    0     109.990      0.499      0.014      0.005      0.287
 H173 C17 #17    C9     5    1   37    0     109.990      0.499      0.001      0.000      0.074
 H171 C17 #17    H172   5    1    5    0     107.220     -1.616      0.002     -0.001      0.115
 H172 C17 #17    H171   5    1    5    0     107.220     -1.616      0.002     -0.001      0.115
 H171 C17 #17    H173   5    1    5    0     108.887      0.051      0.002      0.000      0.115
 H173 C17 #17    H171   5    1    5    0     108.887      0.051      0.001      0.000      0.115
 H172 C17 #17    H173   5    1    5    0     108.865      0.029      0.002      0.000      0.115
 H173 C17 #17    H172   5    1    5    0     108.865      0.029      0.001      0.000      0.115
 C5   N1 #18     C6    37   40    1    0     111.490      4.141      0.020      0.123      0.590
 C6   N1 #18     C5     1   40   37    0     111.490      4.141      0.029      0.046      0.153
 C5   N1 #18     C15   37   40    1    0     111.682      4.333      0.020      0.129      0.590
 C15  N1 #18     C5     1   40   37    0     111.682      4.333      0.012      0.020      0.153
 C6   N1 #18     C15    1   40    1    0     110.359     -3.344      0.029     -0.073      0.300
 C15  N1 #18     C6     1   40    1    0     110.359     -3.344      0.012     -0.031      0.300
 C12  N2 #19     C13   37   40    1    0     111.552      4.203      0.020      0.125      0.590
 C13  N2 #19     C12    1   40   37    0     111.552      4.203      0.029      0.047      0.153
 C12  N2 #19     C15   37   40    1    0     111.666      4.317      0.020      0.129      0.590
 C15  N2 #19     C12    1   40   37    0     111.666      4.317      0.012      0.020      0.153
 C13  N2 #19     C15    1   40    1    0     110.359     -3.344      0.029     -0.073      0.300
 C15  N2 #19     C13    1   40    1    0     110.359     -3.344      0.012     -0.030      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0489


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C14  H1 #20        37 37 37  5        -0.415       0.000      0.015
 C2   C1   H1   C14 #14       37 37  5 37         0.411       0.000      0.015
 C14  C1   H1   C2 #2         37 37  5 37        -0.410       0.000      0.015
 C1   C2   C3   C16 #16       37 37 37  1        -2.284       0.005      0.040
 C1   C2   C16  C3 #3         37 37  1 37         2.316       0.005      0.040
 C3   C2   C16  C1 #1         37 37  1 37        -2.315       0.005      0.040
 C2   C3   C4   H3 #21        37 37 37  5        -0.133       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37         0.133       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37        -0.131       0.000      0.015
 C3   C4   C5   H4 #22        37 37 37  5        -0.895       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37         0.884       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37        -0.885       0.000      0.015
 C4   C5   C14  N1 #18        37 37 37 40         0.733       0.001      0.046
 C4   C5   N1   C14 #14       37 37 40 37        -0.737       0.001      0.046
 C14  C5   N1   C4 #4         37 37 40 37         0.750       0.001      0.046
 C6   C7   C8   C12 #12        1 37 37 37         0.338       0.000      0.040
 C6   C7   C12  C8 #8          1 37 37 37        -0.337       0.000      0.040
 C8   C7   C12  C6 #6         37 37 37  1         0.337       0.000      0.040
 C7   C8   C9   H8 #25        37 37 37  5         0.322       0.000      0.015
 C7   C8   H8   C9 #9         37 37  5 37        -0.318       0.000      0.015
 C9   C8   H8   C7 #7         37 37  5 37         0.318       0.000      0.015
 C8   C9   C10  C17 #17       37 37 37  1         2.378       0.005      0.040
 C8   C9   C17  C10 #10       37 37  1 37        -2.411       0.005      0.040
 C10  C9   C17  C8 #8         37 37  1 37         2.411       0.005      0.040
 C9   C10  C11  H10 #26       37 37 37  5        -0.234       0.000      0.015
 C9   C10  H10  C11 #11       37 37  5 37         0.234       0.000      0.015
 C11  C10  H10  C9 #9         37 37  5 37        -0.231       0.000      0.015
 C10  C11  C12  H11 #27       37 37 37  5        -0.609       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37         0.601       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37        -0.603       0.000      0.015
 C7   C12  C11  N2 #19        37 37 37 40        -1.039       0.001      0.046
 C7   C12  N2   C11 #11       37 37 40 37         1.063       0.001      0.046
 C11  C12  N2   C7 #7         37 37 40 37        -1.046       0.001      0.046
 C1   C14  C5   C13 #13       37 37 37  1         0.552       0.000      0.040
 C1   C14  C13  C5 #5         37 37  1 37        -0.553       0.000      0.040
 C5   C14  C13  C1 #1         37 37  1 37         0.552       0.000      0.040
 C5   N1   C6   C15 #15       37 40  1  1       -50.405      -0.278     -0.005
 C5   N1   C15  C6 #6         37 40  1  1        50.497      -0.280     -0.005
 C6   N1   C15  C5 #5          1 40  1 37       -49.887      -0.273     -0.005
 C12  N2   C13  C15 #15       37 40  1  1       -50.385      -0.278     -0.005
 C12  N2   C15  C13 #13       37 40  1  1        50.439      -0.279     -0.005
 C13  N2   C15  C12 #12        1 40  1 37       -49.838      -0.272     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.6235


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -1.075     0.002   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0     178.770     0.003   0.000   7.000   0.000
 C1   C2 #2      C16 #16    H161     37  37   1   5     0     151.365     0.085   0.000  -0.420   0.391
 C1   C2 #2      C16 #16    H162     37  37   1   5     0      32.351     0.051   0.000  -0.420   0.391
 C1   C2 #2      C16 #16    H163     37  37   1   5     0     -88.144    -0.243   0.000  -0.420   0.391
 C1   C14 #14    C5 #5      C4       37  37  37  37     0       0.759     0.001   0.000   7.000   0.000
 C1   C14 #14    C5 #5      N1       37  37  37  40     0     179.902     0.000   0.000   7.000   0.000
 C1   C14 #14    C13 #13    N2       37  37   1  40     0    -170.797     0.011   0.000   0.000   0.200
 C1   C14 #14    C13 #13    H131     37  37   1   5     0      70.327    -0.345   0.000  -0.420   0.391
 C1   C14 #14    C13 #13    H132     37  37   1   5     0     -45.887    -0.166   0.000  -0.420   0.391
 C2   C1 #1      C14 #14    C5       37  37  37  37     0      -1.219     0.003   0.000   7.000   0.000
 C2   C1 #1      C14 #14    C13      37  37  37   1     0     179.419     0.001   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.646     0.001   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       37  37  37   5     0     179.617     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C14      37  37  37  37     0       1.366     0.004   0.000   7.000   0.000
 C3   C2 #2      C1 #1      H1       37  37  37   5     0    -179.112     0.002   0.000   7.000   0.000
 C3   C2 #2      C16 #16    H161     37  37   1   5     0     -31.321     0.068   0.000  -0.420   0.391
 C3   C2 #2      C16 #16    H162     37  37   1   5     0    -150.335     0.089   0.000  -0.420   0.391
 C3   C2 #2      C16 #16    H163     37  37   1   5     0      89.170    -0.233   0.000  -0.420   0.391
 C3   C4 #4      C5 #5      C14      37  37  37  37     0      -0.479     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      N1       37  37  37  40     0    -179.636     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      C16      37  37  37   1     0    -178.426     0.005   0.000   7.000   0.000
 C4   C5 #5      C14 #14    C13      37  37  37   1     0    -179.878     0.000   0.000   7.000   0.000
 C4   C5 #5      N1 #18     C6       37  37  40   1     0      79.185     4.269   0.000   4.336   0.370
 C4   C5 #5      N1 #18     C15      37  37  40   1     0    -156.836     0.791   0.000   4.336   0.370
 C5   C4 #4      C3 #3      H3       37  37  37   5     0    -179.202     0.001   0.000   7.000   0.000
 C5   C14 #14    C1 #1      H1       37  37  37   5     0     179.258     0.001   0.000   7.000   0.000
 C5   C14 #14    C13 #13    N2       37  37   1  40     0       9.842     0.187   0.000   0.000   0.200
 C5   C14 #14    C13 #13    H131     37  37   1   5     0    -109.035    -0.016   0.000  -0.420   0.391
 C5   C14 #14    C13 #13    H132     37  37   1   5     0     134.751     0.124   0.000  -0.420   0.391
 C5   N1 #18     C6 #6      C7       37  40   1  37     0      82.899     0.080   0.000   0.000   0.250
 C5   N1 #18     C6 #6      H61      37  40   1   5     0    -158.227     0.096   0.000   0.000   0.329
 C5   N1 #18     C6 #6      H62      37  40   1   5     0     -41.292     0.073   0.000   0.000   0.329
 C5   N1 #18     C15 #15    N2       37  40   1  40     0     -57.122     0.001   0.000   0.000   0.250
 C5   N1 #18     C15 #15    H151     37  40   1   5     0    -179.209     0.000   0.000   0.000   0.329
 C5   N1 #18     C15 #15    H152     37  40   1   5     0      64.993     0.006   0.000   0.000   0.329
 C6   C7 #7      C8 #8      C9        1  37  37  37     0    -179.811     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8        1  37  37   5     0       0.559     0.001   0.000   7.000   0.000
 C6   C7 #7      C12 #12    C11       1  37  37  37     0    -179.270     0.001   0.000   7.000   0.000
 C6   C7 #7      C12 #12    N2        1  37  37  40     0      -0.485     0.001   0.000   7.000   0.000
 C6   N1 #18     C5 #5      C14       1  40  37  37     0     -99.953     4.484   0.000   4.336   0.370
 C6   N1 #18     C15 #15    N2        1  40   1  40     0      67.492     0.009   0.000   0.000   0.250
 C6   N1 #18     C15 #15    H151      1  40   1   5     0     -54.596     0.005   0.000   0.000   0.250
 C6   N1 #18     C15 #15    H152      1  40   1   5     0    -170.394     0.015   0.000   0.000   0.250
 C7   C6 #6      N1 #18     C15      37   1  40   1     0     -41.824     0.052   0.000   0.000   0.250
 C7   C8 #8      C9 #9      C10      37  37  37  37     0      -1.015     0.002   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C17      37  37  37   1     0    -178.256     0.006   0.000   7.000   0.000
 C7   C12 #12    C11 #11    C10      37  37  37  37     0      -0.832     0.001   0.000   7.000   0.000
 C7   C12 #12    C11 #11    H11      37  37  37   5     0     179.869     0.000   0.000   7.000   0.000
 C7   C12 #12    N2 #19     C13      37  37  40   1     0    -100.054     4.482   0.000   4.336   0.370
 C7   C12 #12    N2 #19     C15      37  37  40   1     0      23.960     0.958   0.000   4.336   0.370
 C8   C7 #7      C6 #6      N1       37  37   1  40     0    -170.843     0.011   0.000   0.000   0.200
 C8   C7 #7      C6 #6      H61      37  37   1   5     0      70.289    -0.345   0.000  -0.420   0.391
 C8   C7 #7      C6 #6      H62      37  37   1   5     0     -45.919    -0.166   0.000  -0.420   0.391
 C8   C7 #7      C12 #12    C11      37  37  37  37     0       1.120     0.003   0.000   7.000   0.000
 C8   C7 #7      C12 #12    N2       37  37  37  40     0     179.904     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C11      37  37  37  37     0       1.309     0.004   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H10      37  37  37   5     0    -178.963     0.002   0.000   7.000   0.000
 C8   C9 #9      C17 #17    H171     37  37   1   5     0     -32.358     0.051   0.000  -0.420   0.391
 C8   C9 #9      C17 #17    H172     37  37   1   5     0    -151.372     0.085   0.000  -0.420   0.391
 C8   C9 #9      C17 #17    H173     37  37   1   5     0      88.139    -0.243   0.000  -0.420   0.391
 C9   C8 #8      C7 #7      C12      37  37  37  37     0      -0.200     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    C12      37  37  37  37     0      -0.390     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H11      37  37  37   5     0     178.910     0.003   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H8       37  37  37   5     0     178.615     0.004   0.000   7.000   0.000
 C10  C9 #9      C17 #17    H171     37  37   1   5     0     150.439     0.089   0.000  -0.420   0.391
 C10  C9 #9      C17 #17    H172     37  37   1   5     0      31.425     0.067   0.000  -0.420   0.391
 C10  C9 #9      C17 #17    H173     37  37   1   5     0     -89.064    -0.234   0.000  -0.420   0.391
 C10  C11 #11    C12 #12    N2       37  37  37  40     0    -179.636     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      C17      37  37  37   1     0     178.551     0.004   0.000   7.000   0.000
 C11  C12 #12    N2 #19     C13      37  37  40   1     0      78.723     4.252   0.000   4.336   0.370
 C11  C12 #12    N2 #19     C15      37  37  40   1     0    -157.263     0.764   0.000   4.336   0.370
 C12  C7 #7      C6 #6      N1       37  37   1  40     0       9.547     0.188   0.000   0.000   0.200
 C12  C7 #7      C6 #6      H61      37  37   1   5     0    -109.321    -0.013   0.000  -0.420   0.391
 C12  C7 #7      C6 #6      H62      37  37   1   5     0     134.471     0.124   0.000  -0.420   0.391
 C12  C7 #7      C8 #8      H8       37  37  37   5     0    -179.831     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    H10      37  37  37   5     0     179.878     0.000   0.000   7.000   0.000
 C12  N2 #19     C13 #13    C14      37  40   1  37     0      82.744     0.079   0.000   0.000   0.250
 C12  N2 #19     C13 #13    H131     37  40   1   5     0    -158.375     0.095   0.000   0.000   0.329
 C12  N2 #19     C13 #13    H132     37  40   1   5     0     -41.425     0.072   0.000   0.000   0.329
 C12  N2 #19     C15 #15    N1       37  40   1  40     0     -57.191     0.001   0.000   0.000   0.250
 C12  N2 #19     C15 #15    H151     37  40   1   5     0      64.938     0.005   0.000   0.000   0.329
 C12  N2 #19     C15 #15    H152     37  40   1   5     0    -179.258     0.000   0.000   0.000   0.329
 C13  C14 #14    C1 #1      H1        1  37  37   5     0      -0.104     0.000   0.000   7.000   0.000
 C13  C14 #14    C5 #5      N1        1  37  37  40     0      -0.735     0.001   0.000   7.000   0.000
 C13  N2 #19     C15 #15    N1        1  40   1  40     0      67.491     0.009   0.000   0.000   0.250
 C13  N2 #19     C15 #15    H151      1  40   1   5     0    -170.379     0.016   0.000   0.000   0.250
 C13  N2 #19     C15 #15    H152      1  40   1   5     0     -54.575     0.005   0.000   0.000   0.250
 C14  C1 #1      C2 #2      C16      37  37  37   1     0     178.716     0.004   0.000   7.000   0.000
 C14  C5 #5      C4 #4      H4       37  37  37   5     0    -179.449     0.001   0.000   7.000   0.000
 C14  C5 #5      N1 #18     C15      37  37  40   1     0      24.027     0.961   0.000   4.336   0.370
 C14  C13 #13    N2 #19     C15      37   1  40   1     0     -42.004     0.052   0.000   0.000   0.250
 C15  N1 #18     C6 #6      H61       1  40   1   5     0      77.050     0.047   0.000   0.000   0.250
 C15  N1 #18     C6 #6      H62       1  40   1   5     0    -166.015     0.032   0.000   0.000   0.250
 C15  N2 #19     C13 #13    H131      1  40   1   5     0      76.877     0.046   0.000   0.000   0.250
 C15  N2 #19     C13 #13    H132      1  40   1   5     0    -166.172     0.031   0.000   0.000   0.250
 C16  C2 #2      C1 #1      H1        1  37  37   5     0      -1.762     0.007   0.000   7.000   0.000
 C16  C2 #2      C3 #3      H3        1  37  37   5     0       1.419     0.004   0.000   7.000   0.000
 C17  C9 #9      C8 #8      H8        1  37  37   5     0       1.374     0.004   0.000   7.000   0.000
 C17  C9 #9      C10 #10    H10       1  37  37   5     0      -1.720     0.006   0.000   7.000   0.000
 N1   C5 #5      C4 #4      H4       40  37  37   5     0       1.394     0.004   0.000   7.000   0.000
 N2   C12 #12    C11 #11    H11      40  37  37   5     0       1.065     0.002   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  37  37   5     0      -0.230     0.000   0.000   7.000   0.000
 H10  C10 #10    C11 #11    H11       5  37  37   5     0      -0.822     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    21.1099


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -42.558    55.605   106.385   -50.779   -97.796    -0.367

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.787    4.069    5.954   -1.885    1.975  4.193  0.068 
 C5 #5      C2 #2       2.822    3.606    5.350   -1.743   -1.245  4.193  0.068 
 C6 #6      C1 #1       4.533   -0.049    0.017   -0.066   -5.571  4.075  0.067 
 C6 #6      C3 #3       4.376   -0.057    0.026   -0.083   -5.769  4.075  0.067 
 C6 #6      C4 #4       3.125    0.765    1.509   -0.743   -6.032  4.075  0.067 
 C7 #7      C1 #1       4.683   -0.050    0.016   -0.066    1.510  4.193  0.068 
 C7 #7      C4 #4       4.125   -0.067    0.084   -0.151    1.712  4.193  0.068 
 C7 #7      C5 #5       3.139    1.084    1.968   -0.884   -1.121  4.193  0.068 
 C8 #8      C5 #5       4.345   -0.065    0.043   -0.107   -1.133  4.193  0.068 
 C9 #9      C6 #6       3.821   -0.053    0.150   -0.202   -4.732  4.075  0.067 
 C10 #10    C6 #6       4.311   -0.060    0.032   -0.092   -5.855  4.075  0.067 
 C10 #10    C7 #7       2.797    3.924    5.766   -1.841    1.883  4.193  0.068 
 C11 #11    C5 #5       4.539   -0.056    0.024   -0.081   -1.085  4.193  0.068 
 C11 #11    C6 #6       3.809   -0.051    0.156   -0.207   -4.962  4.075  0.067 
 C11 #11    C8 #8       2.787    4.070    5.956   -1.886    1.975  4.193  0.068 
 C12 #12    C1 #1       4.344   -0.065    0.043   -0.108   -1.134  4.193  0.068 
 C12 #12    C4 #4       4.543   -0.056    0.024   -0.080   -1.085  4.193  0.068 
 C12 #12    C5 #5       3.281    0.577    1.242   -0.665    0.997  4.193  0.068 
 C12 #12    C9 #9       2.822    3.604    5.347   -1.743   -1.245  4.193  0.068 
 C13 #13    C2 #2       3.821   -0.053    0.150   -0.202   -4.732  4.075  0.067 
 C13 #13    C3 #3       4.311   -0.060    0.032   -0.092   -5.855  4.075  0.067 
 C13 #13    C4 #4       3.809   -0.051    0.156   -0.207   -4.962  4.075  0.067 
 C13 #13    C6 #6       3.657   -0.048    0.172   -0.220   23.535  3.938  0.068 
 C13 #13    C7 #7       3.338    0.255    0.742   -0.487   -5.408  4.075  0.067 
 C13 #13    C8 #8       4.535   -0.049    0.017   -0.066   -5.569  4.075  0.067 
 C13 #13    C10 #10     4.375   -0.057    0.027   -0.084   -5.771  4.075  0.067 
 C13 #13    C11 #11     3.122    0.775    1.523   -0.748   -6.037  4.075  0.067 
 C14 #14    C3 #3       2.797    3.923    5.764   -1.841    1.883  4.193  0.068 
 C14 #14    C6 #6       3.336    0.258    0.746   -0.488   -5.411  4.075  0.067 
 C14 #14    C7 #7       3.506    0.165    0.599   -0.434    1.923  4.193  0.068 
 C14 #14    C8 #8       4.683   -0.050    0.016   -0.066    1.510  4.193  0.068 
 C14 #14    C11 #11     4.118   -0.067    0.085   -0.153    1.715  4.193  0.068 
 C14 #14    C12 #12     3.138    1.088    1.974   -0.886   -1.121  4.193  0.068 
 C15 #15    C1 #1       4.129   -0.066    0.056   -0.122   -8.799  4.075  0.067 
 C15 #15    C4 #4       3.656   -0.013    0.257   -0.270   -7.442  4.075  0.067 
 C15 #15    C7 #7       2.742    3.534    5.243   -1.709   -9.448  4.075  0.067 
 C15 #15    C8 #8       4.128   -0.066    0.056   -0.122   -8.801  4.075  0.067 
 C15 #15    C11 #11     3.657   -0.013    0.256   -0.269   -7.439  4.075  0.067 
 C15 #15    C14 #14     2.743    3.522    5.228   -1.705   -9.445  4.075  0.067 
 C16 #16    C4 #4       3.801   -0.050    0.160   -0.209   -1.392  4.075  0.067 
 C16 #16    C5 #5       4.321   -0.059    0.031   -0.091    1.090  4.075  0.067 
 C16 #16    C14 #14     3.812   -0.051    0.154   -0.206   -1.328  4.075  0.067 
 C17 #17    C7 #7       3.812   -0.051    0.154   -0.206   -1.328  4.075  0.067 
 C17 #17    C11 #11     3.801   -0.050    0.160   -0.209   -1.392  4.075  0.067 
 C17 #17    C12 #12     4.321   -0.059    0.031   -0.091    1.090  4.075  0.067 
 N1 #18     C1 #1       3.740   -0.043    0.188   -0.230    8.263  4.055  0.068 
 N1 #18     C2 #2       4.240   -0.063    0.038   -0.101    9.312  4.055  0.068 
 N1 #18     C3 #3       3.721   -0.038    0.199   -0.238    8.304  4.055  0.068 
 N1 #18     C8 #8       3.786   -0.051    0.161   -0.213    8.164  4.055  0.068 
 N1 #18     C11 #11     4.186   -0.065    0.045   -0.110    9.855  4.055  0.068 
 N1 #18     C12 #12     2.791    2.871    4.383   -1.512   -7.348  4.055  0.068 
 N1 #18     C13 #13     2.902    1.263    2.232   -0.969  -36.252  3.914  0.070 
 N2 #19     C1 #1       3.785   -0.051    0.162   -0.213    8.165  4.055  0.068 
 N2 #19     C4 #4       4.187   -0.065    0.045   -0.110    9.855  4.055  0.068 
 N2 #19     C5 #5       2.791    2.875    4.388   -1.513   -7.349  4.055  0.068 
 N2 #19     C6 #6       2.902    1.263    2.232   -0.969  -36.252  3.914  0.070 
 N2 #19     C8 #8       3.740   -0.043    0.188   -0.230    8.263  4.055  0.068 
 N2 #19     C9 #9       4.240   -0.063    0.038   -0.101    9.311  4.055  0.068 
 N2 #19     C10 #10     3.721   -0.038    0.199   -0.238    8.303  4.055  0.068 
 H1 #20     C3 #3       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H1 #20     C4 #4       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H1 #20     C5 #5       3.417   -0.007    0.090   -0.097    1.078  3.793  0.025 
 H1 #20     C13 #13     2.724    0.388    0.729   -0.341    6.904  3.599  0.028 
 H1 #20     C16 #16     2.722    0.390    0.732   -0.342    1.934  3.599  0.028 
 H3 #21     C1 #1       3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #21     C5 #5       3.408   -0.005    0.093   -0.099    1.080  3.793  0.025 
 H3 #21     C14 #14     3.885   -0.024    0.018   -0.042   -1.817  3.793  0.025 
 H3 #21     C16 #16     2.732    0.371    0.706   -0.334    1.927  3.599  0.028 
 H4 #22     C1 #1       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4 #22     C2 #2       3.406   -0.005    0.094   -0.099   -1.551  3.793  0.025 
 H4 #22     C6 #6       3.141    0.015    0.151   -0.136    8.002  3.599  0.028 
 H4 #22     C14 #14     3.405   -0.005    0.094   -0.099   -1.551  3.793  0.025 
 H4 #22     N1 #18      2.656    0.502    0.900   -0.398  -11.573  3.563  0.030 
 H4 #22     H3 #21      2.461    0.064    0.211   -0.146    2.231  2.970  0.022 
 H61 #23    C4 #4       3.923   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H61 #23    C5 #5       3.291    0.018    0.142   -0.124    0.000  3.793  0.025 
 H61 #23    C8 #8       2.870    0.340    0.638   -0.299    0.000  3.793  0.025 
 H61 #23    C12 #12     3.154    0.068    0.231   -0.163    0.000  3.793  0.025 
 H61 #23    C15 #15     2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H61 #23    N2 #19      3.519   -0.030    0.035   -0.064    0.000  3.563  0.030 
 H62 #24    C3 #3       3.950   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H62 #24    C4 #4       2.802    0.465    0.813   -0.349    0.000  3.793  0.025 
 H62 #24    C5 #5       2.550    1.321    1.957   -0.636    0.000  3.793  0.025 
 H62 #24    C8 #8       2.744    0.599    0.997   -0.398    0.000  3.793  0.025 
 H62 #24    C12 #12     3.323    0.010    0.126   -0.116    0.000  3.793  0.025 
 H62 #24    C14 #14     3.599   -0.022    0.048   -0.069    0.000  3.793  0.025 
 H62 #24    C15 #15     3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H62 #24    N2 #19      3.785   -0.026    0.014   -0.040    0.000  3.563  0.030 
 H62 #24    H4 #22      2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H8 #25     C6 #6       2.723    0.388    0.730   -0.342    6.905  3.599  0.028 
 H8 #25     C10 #10     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H8 #25     C11 #11     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H8 #25     C12 #12     3.417   -0.007    0.090   -0.097    1.078  3.793  0.025 
 H8 #25     C17 #17     2.722    0.390    0.733   -0.342    1.934  3.599  0.028 
 H8 #25     H61 #23     2.872   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H8 #25     H62 #24     2.604    0.008    0.110   -0.102    0.000  2.970  0.022 
 H10 #26    C7 #7       3.885   -0.024    0.018   -0.042   -1.817  3.793  0.025 
 H10 #26    C8 #8       3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #26    C12 #12     3.408   -0.005    0.093   -0.099    1.080  3.793  0.025 
 H10 #26    C17 #17     2.732    0.371    0.706   -0.334    1.927  3.599  0.028 
 H11 #27    C7 #7       3.405   -0.005    0.094   -0.099   -1.551  3.793  0.025 
 H11 #27    C8 #8       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H11 #27    C9 #9       3.406   -0.005    0.094   -0.099   -1.551  3.793  0.025 
 H11 #27    C13 #13     3.133    0.017    0.156   -0.139    8.023  3.599  0.028 
 H11 #27    N2 #19      2.656    0.500    0.898   -0.398  -11.570  3.563  0.030 
 H11 #27    H10 #26     2.461    0.065    0.211   -0.146    2.231  2.970  0.022 
 H131 #28   C1 #1       2.871    0.339    0.637   -0.298    0.000  3.793  0.025 
 H131 #28   C5 #5       3.152    0.069    0.233   -0.164    0.000  3.793  0.025 
 H131 #28   C11 #11     3.923   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H131 #28   C12 #12     3.292    0.017    0.141   -0.124    0.000  3.793  0.025 
 H131 #28   C15 #15     2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H131 #28   N1 #18      3.517   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H131 #28   H1 #20      2.869   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H132 #29   C1 #1       2.744    0.599    0.997   -0.399    0.000  3.793  0.025 
 H132 #29   C5 #5       3.324    0.010    0.126   -0.116    0.000  3.793  0.025 
 H132 #29   C7 #7       3.603   -0.022    0.047   -0.069    0.000  3.793  0.025 
 H132 #29   C10 #10     3.949   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H132 #29   C11 #11     2.798    0.473    0.825   -0.352    0.000  3.793  0.025 
 H132 #29   C12 #12     2.552    1.310    1.943   -0.633    0.000  3.793  0.025 
 H132 #29   C15 #15     3.363   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H132 #29   N1 #18      3.786   -0.026    0.014   -0.040    0.000  3.563  0.030 
 H132 #29   H1 #20      2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H132 #29   H11 #27     2.657   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H151 #30   C5 #5       3.334    0.008    0.121   -0.114    0.000  3.793  0.025 
 H151 #30   C6 #6       2.622    0.629    1.064   -0.435    0.000  3.599  0.028 
 H151 #30   C7 #7       2.914    0.276    0.547   -0.272    0.000  3.793  0.025 
 H151 #30   C11 #11     3.857   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H151 #30   C12 #12     2.691    0.748    1.199   -0.451    0.000  3.793  0.025 
 H151 #30   C13 #13     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H151 #30   C14 #14     3.823   -0.024    0.022   -0.047    0.000  3.793  0.025 
 H151 #30   H61 #23     2.553    0.023    0.139   -0.116    0.000  2.970  0.022 
 H152 #31   C4 #4       3.853   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H152 #31   C5 #5       2.692    0.746    1.197   -0.450    0.000  3.793  0.025 
 H152 #31   C6 #6       3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H152 #31   C7 #7       3.822   -0.024    0.022   -0.047    0.000  3.793  0.025 
 H152 #31   C12 #12     3.334    0.008    0.122   -0.114    0.000  3.793  0.025 
 H152 #31   C13 #13     2.622    0.630    1.065   -0.436    0.000  3.599  0.028 
 H152 #31   C14 #14     2.916    0.273    0.543   -0.270    0.000  3.793  0.025 
 H152 #31   H131 #28    2.551    0.024    0.140   -0.116    0.000  2.970  0.022 
 H161 #32   C1 #1       3.381   -0.001    0.102   -0.104    0.000  3.793  0.025 
 H161 #32   C3 #3       2.674    0.805    1.275   -0.470    0.000  3.793  0.025 
 H161 #32   C4 #4       4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H161 #32   H3 #21      2.487    0.051    0.187   -0.137    0.000  2.970  0.022 
 H162 #33   C1 #1       2.679    0.788    1.252   -0.464    0.000  3.793  0.025 
 H162 #33   C3 #3       3.376    0.000    0.104   -0.105    0.000  3.793  0.025 
 H162 #33   C14 #14     4.060   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H162 #33   H1 #20      2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H163 #34   C1 #1       3.018    0.160    0.376   -0.216    0.000  3.793  0.025 
 H163 #34   C3 #3       3.024    0.155    0.369   -0.214    0.000  3.793  0.025 
 H163 #34   H1 #20      3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H163 #34   H3 #21      3.147   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H171 #35   C7 #7       4.061   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H171 #35   C8 #8       2.679    0.788    1.252   -0.464    0.000  3.793  0.025 
 H171 #35   C10 #10     3.376   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H171 #35   H8 #25      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H172 #36   C8 #8       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H172 #36   C10 #10     2.674    0.804    1.274   -0.470    0.000  3.793  0.025 
 H172 #36   C11 #11     4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H172 #36   H10 #26     2.487    0.051    0.187   -0.137    0.000  2.970  0.022 
 H173 #37   C8 #8       3.018    0.160    0.377   -0.217    0.000  3.793  0.025 
 H173 #37   C10 #10     3.023    0.156    0.370   -0.214    0.000  3.793  0.025 
 H173 #37   H8 #25      3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H173 #37   H10 #26     3.147   -0.019    0.010   -0.030    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEKRUG

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S          14
      PI PAIR ON DICOORD N          11
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         1    C2 #3         3    O2 #4         7
 N3 #5        10    C4 #6         3    O4 #7         7    C5 #8         1
 C6 #9         3    O6 #10        7    N7 #11       62    C8 #12        3
 O8 #13        7    O9 #14        6    H11 #15       5    H12 #16       5
 H13 #17       5    H3 #18       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CR     C2 #3       CONN   O2 #4       O=CN
 N3 #5       NC=O   C4 #6       C=ON   O4 #7       O=CN   C5 #8       CR  
 C6 #9       C=ON   O6 #10      O=CN   N7 #11      NM     C8 #12      C=ON
 O8 #13      O=CN   O9 #14      OC=O   H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H3 #18      HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.660    C1 #2      0.300    C2 #3      0.690    O2 #4     -0.570
 N3 #5     -0.490    C4 #6      0.569    O4 #7     -0.570    C5 #8      0.702
 C6 #9      0.289    O6 #10    -0.570    N7 #11    -0.560    C8 #12     0.500
 O8 #13    -0.570    O9 #14    -0.430    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H3 #18     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O2 #4      0.000
 N3 #5      0.000    C4 #6      0.000    O4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    O6 #10     0.000    N7 #11    -1.000    C8 #12     0.000
 O8 #13     0.000    O9 #14     0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H3 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -50.14814
 
 Bond Stretching          1.42366
 Angle Bending           11.45052
 Out-of-Plane Bending    -0.39100
 Stretch-Bend            -0.38145
 Bond Torsion
     Rotatable Bonds     -0.99839
     Ring Bonds           9.77321
     Total Torsion        8.77482
 Nonbonded
     vdW Repulsion       17.69144
     vdW Attraction     -14.52064
     Net vdW              3.17080
 Electrostatic          -74.19549
 
     RMS gradient =  3.03E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    1     0      1.442    1.436    0.006     0.010     4.664
 N1 #1      C2 #3         10    3     0      1.377    1.369    0.008     0.023     5.829
 N1 #1      C5 #8         10    1     0      1.456    1.436    0.020     0.125     4.664
 C1 #2      H11 #15        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #2      H12 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #2      H13 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #3      O2 #4          3    7     0      1.222    1.222    0.000     0.000    12.950
 C2 #3      N3 #5          3   10     0      1.355    1.369   -0.014     0.088     5.829
 N3 #5      C4 #6         10    3     0      1.365    1.369   -0.004     0.008     5.829
 N3 #5      H3 #18        10   28     0      1.002    1.015   -0.013     0.081     6.663
 C4 #6      O4 #7          3    7     0      1.225    1.222    0.003     0.007    12.950
 C4 #6      C5 #8          3    1     0      1.542    1.492    0.050     0.670     4.190
 C5 #8      C6 #9          1    3     0      1.506    1.492    0.014     0.055     4.190
 C5 #8      O9 #14         1    6     0      1.393    1.418   -0.025     0.232     5.047
 C6 #9      O6 #10         3    7     0      1.228    1.222    0.006     0.028    12.950
 C6 #9      N7 #11         3   62     0      1.326    1.322    0.004     0.007     7.568
 N7 #11     C8 #12        62    3     0      1.330    1.322    0.008     0.034     7.568
 C8 #12     O8 #13         3    7     0      1.224    1.222    0.002     0.005    12.950
 C8 #12     O9 #14         3    6     0      1.366    1.355    0.011     0.048     5.801

      TOTAL BOND STRAIN ENERGY =     1.4237


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   10    3    0     123.874    119.600      4.274      0.319      0.821
 C1   N1 #1      C5     1   10    1    0     121.792    117.909      3.883      0.359      1.117
 C2   N1 #1      C5     3   10    1    0     111.099    119.600     -8.501      1.378      0.821
 N1   C1 #2      H11   10    1    5    0     109.917    107.646      2.271      0.082      0.740
 N1   C1 #2      H12   10    1    5    0     109.633    107.646      1.987      0.063      0.740
 N1   C1 #2      H13   10    1    5    0     109.418    107.646      1.772      0.050      0.740
 H11  C1 #2      H12    5    1    5    0     109.301    108.836      0.465      0.002      0.516
 H11  C1 #2      H13    5    1    5    0     108.420    108.836     -0.416      0.002      0.516
 H12  C1 #2      H13    5    1    5    0     110.134    108.836      1.298      0.019      0.516
 N1   C2 #3      O2    10    3    7    0     126.892    127.152     -0.260      0.001      0.907
 N1   C2 #3      N3    10    3   10    0     109.001    114.923     -5.922      1.291      1.612
 O2   C2 #3      N3     7    3   10    0     124.102    127.152     -3.050      0.189      0.907
 C2   N3 #5      C4     3   10    3    0     111.059    120.274     -9.215      1.405      0.709
 C2   N3 #5      H3     3   10   28    0     124.430    120.277      4.153      0.211      0.575
 C4   N3 #5      H3     3   10   28    0     124.428    120.277      4.151      0.211      0.575
 N3   C4 #6      O4    10    3    7    0     123.114    127.152     -4.038      0.333      0.907
 N3   C4 #6      C5    10    3    1    0     107.967    112.735     -4.768      0.507      0.984
 O4   C4 #6      C5     7    3    1    0     128.918    124.410      4.508      0.405      0.938
 N1   C5 #8      C4    10    1    3    0      99.962    102.655     -2.693      0.103      0.634
 N1   C5 #8      C6    10    1    3    0     113.829    102.655     11.174      1.600      0.634
 N1   C5 #8      O9    10    1    6    0     110.374    108.568      1.806      0.101      1.432
 C4   C5 #8      C6     3    1    3    0     112.845    111.746      1.099      0.026      0.974
 C4   C5 #8      O9     3    1    6    0     116.476    104.112     12.364      1.617      0.528
 C6   C5 #8      O9     3    1    6    0     103.766    104.112     -0.346      0.001      0.528
 C5   C6 #9      O6     1    3    7    0     124.574    124.410      0.164      0.001      0.938
 C5   C6 #9      N7     1    3   62    0     108.109    111.523     -3.414      0.293      1.119
 O6   C6 #9      N7     7    3   62    0     127.281    129.349     -2.068      0.107      1.129
 C6   N7 #11     C8     3   62    3    0     108.025    106.821      1.204      0.042      1.318
 N7   C8 #12     O8    62    3    7    0     126.235    129.349     -3.114      0.245      1.129
 N7   C8 #12     O9    62    3    6    0     113.357    112.542      0.815      0.021      1.421
 O8   C8 #12     O9     7    3    6    0     120.398    124.425     -4.027      0.422      1.155
 C5   O9 #14     C8     1    6    3    0     106.567    108.055     -1.488      0.045      0.923

     TOTAL ANGLE STRAIN ENERGY =    11.4505


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   10    3    0     123.874      4.274      0.006     -0.001     -0.021
 C2   N1 #1      C1     3   10    1    0     123.874      4.274      0.008      0.028      0.340
 C1   N1 #1      C5     1   10    1    0     121.792      3.883      0.006      0.003      0.063
 C5   N1 #1      C1     1   10    1    0     121.792      3.883      0.020      0.012      0.063
 C2   N1 #1      C5     3   10    1    0     111.099     -8.501      0.008     -0.055      0.340
 C5   N1 #1      C2     1   10    3    0     111.099     -8.501      0.020      0.009     -0.021
 N1   C1 #2      H11   10    1    5    0     109.917      2.271      0.006      0.008      0.261
 H11  C1 #2      N1     5    1   10    0     109.917      2.271      0.001      0.000      0.043
 N1   C1 #2      H12   10    1    5    0     109.633      1.987      0.006      0.007      0.261
 H12  C1 #2      N1     5    1   10    0     109.633      1.987      0.000      0.000      0.043
 N1   C1 #2      H13   10    1    5    0     109.418      1.772      0.006      0.007      0.261
 H13  C1 #2      N1     5    1   10    0     109.418      1.772      0.000      0.000      0.043
 H11  C1 #2      H12    5    1    5    0     109.301      0.465      0.001      0.000      0.115
 H12  C1 #2      H11    5    1    5    0     109.301      0.465      0.000      0.000      0.115
 H11  C1 #2      H13    5    1    5    0     108.420     -0.416      0.001      0.000      0.115
 H13  C1 #2      H11    5    1    5    0     108.420     -0.416      0.000      0.000      0.115
 H12  C1 #2      H13    5    1    5    0     110.134      1.298      0.000      0.000      0.115
 H13  C1 #2      H12    5    1    5    0     110.134      1.298      0.000      0.000      0.115
 N1   C2 #3      O2    10    3    7    0     126.892     -0.260      0.008     -0.002      0.353
 O2   C2 #3      N1     7    3   10    0     126.892     -0.260      0.000      0.000      0.771
 N1   C2 #3      N3    10    3   10    0     109.001     -5.922      0.008     -0.118      1.050
 N3   C2 #3      N1    10    3   10    0     109.001     -5.922     -0.014      0.222      1.050
 O2   C2 #3      N3     7    3   10    0     124.102     -3.050      0.000      0.000      0.771
 N3   C2 #3      O2    10    3    7    0     124.102     -3.050     -0.014      0.039      0.353
 C2   N3 #5      C4     3   10    3    0     111.059     -9.215     -0.014     -0.072     -0.219
 C4   N3 #5      C2     3   10    3    0     111.059     -9.215     -0.004     -0.022     -0.219
 C2   N3 #5      H3     3   10   28    0     124.430      4.153     -0.014     -0.020      0.137
 H3   N3 #5      C2    28   10    3    0     124.430      4.153     -0.013     -0.009      0.066
 C4   N3 #5      H3     3   10   28    0     124.428      4.151     -0.004     -0.006      0.137
 H3   N3 #5      C4    28   10    3    0     124.428      4.151     -0.013     -0.009      0.066
 N3   C4 #6      O4    10    3    7    0     123.114     -4.038     -0.004      0.016      0.353
 O4   C4 #6      N3     7    3   10    0     123.114     -4.038      0.003     -0.022      0.771
 N3   C4 #6      C5    10    3    1    0     107.967     -4.768     -0.004      0.038      0.732
 C5   C4 #6      N3     1    3   10    0     107.967     -4.768      0.050     -0.132      0.223
 O4   C4 #6      C5     7    3    1    0     128.918      4.508      0.003      0.027      0.856
 C5   C4 #6      O4     1    3    7    0     128.918      4.508      0.050      0.086      0.154
 N1   C5 #8      C4    10    1    3    0      99.962     -2.693      0.020     -0.026      0.195
 C4   C5 #8      N1     3    1   10    0      99.962     -2.693      0.050     -0.013      0.038
 N1   C5 #8      C6    10    1    3    0     113.829     11.174      0.020      0.108      0.195
 C6   C5 #8      N1     3    1   10    0     113.829     11.174      0.014      0.015      0.038
 N1   C5 #8      O9    10    1    6    0     110.374      1.806      0.020      0.027      0.300
 O9   C5 #8      N1     6    1   10    0     110.374      1.806     -0.025     -0.034      0.300
 C4   C5 #8      C6     3    1    3    0     112.845      1.099      0.050      0.041      0.300
 C6   C5 #8      C4     3    1    3    0     112.845      1.099      0.014      0.011      0.300
 C4   C5 #8      O9     3    1    6    0     116.476     12.364      0.050     -0.055     -0.036
 O9   C5 #8      C4     6    1    3    0     116.476     12.364     -0.025     -0.350      0.456
 C6   C5 #8      O9     3    1    6    0     103.766     -0.346      0.014      0.000     -0.036
 O9   C5 #8      C6     6    1    3    0     103.766     -0.346     -0.025      0.010      0.456
 C5   C6 #9      O6     1    3    7    0     124.574      0.164      0.014      0.001      0.154
 O6   C6 #9      C5     7    3    1    0     124.574      0.164      0.006      0.002      0.856
 C5   C6 #9      N7     1    3   62    0     108.109     -3.414      0.014     -0.035      0.300
 N7   C6 #9      C5    62    3    1    0     108.109     -3.414      0.004     -0.009      0.300
 O6   C6 #9      N7     7    3   62    0     127.281     -2.068      0.006     -0.009      0.300
 N7   C6 #9      O6    62    3    7    0     127.281     -2.068      0.004     -0.006      0.300
 C6   N7 #11     C8     3   62    3    0     108.025      1.204      0.004      0.003      0.300
 C8   N7 #11     C6     3   62    3    0     108.025      1.204      0.008      0.007      0.300
 N7   C8 #12     O8    62    3    7    0     126.235     -3.114      0.008     -0.019      0.300
 O8   C8 #12     N7     7    3   62    0     126.235     -3.114      0.002     -0.006      0.300
 N7   C8 #12     O9    62    3    6    0     113.357      0.815      0.008      0.005      0.300
 O9   C8 #12     N7     6    3   62    0     113.357      0.815      0.011      0.007      0.300
 O8   C8 #12     O9     7    3    6    0     120.398     -4.027      0.002     -0.014      0.578
 O9   C8 #12     O8     6    3    7    0     120.398     -4.027      0.011     -0.054      0.494
 C5   O9 #14     C8     1    6    3    0     106.567     -1.488     -0.025     -0.014     -0.153
 C8   O9 #14     C5     3    6    1    0     106.567     -1.488      0.011     -0.010      0.252

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3814


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C5 #8          1 10  3  1       -18.689      -0.153     -0.020
 C1   N1   C5   C2 #3          1 10  1  3        18.240      -0.146     -0.020
 C2   N1   C5   C1 #2          3 10  1  1       -16.568      -0.120     -0.020
 N1   C2   O2   N3 #5         10  3  7 10         0.779       0.002      0.113
 N1   C2   N3   O2 #4         10  3 10  7        -0.659       0.001      0.113
 O2   C2   N3   N1 #1          7  3 10 10         0.752       0.001      0.113
 C2   N3   C4   H3 #18         3 10  3 28         2.632      -0.005     -0.030
 C2   N3   H3   C4 #6          3 10 28  3        -2.979      -0.006     -0.030
 C4   N3   H3   C2 #3          3 10 28  3         2.978      -0.006     -0.030
 N3   C4   O4   C5 #8         10  3  7  1         0.256       0.000      0.129
 N3   C4   C5   O4 #7         10  3  1  7        -0.225       0.000      0.129
 O4   C4   C5   N3 #5          7  3  1 10         0.276       0.000      0.129
 C5   C6   O6   N7 #11         1  3  7 62        -1.953       0.011      0.129
 C5   C6   N7   O6 #10         1  3 62  7         1.692       0.008      0.129
 O6   C6   N7   C5 #8          7  3 62  1        -2.021       0.012      0.129
 N7   C8   O8   O9 #14        62  3  7  6        -1.130       0.004      0.130
 N7   C8   O9   O8 #13        62  3  6  7         0.993       0.003      0.130
 O8   C8   O9   N7 #11         7  3  6 62        -1.057       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3910


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #3      N3 #5      C4       10   3  10   3     0      -4.805     0.042   0.000   6.000   0.000
 N1   C2 #3      N3 #5      H3       10   3  10  28     0     178.387     0.005   0.000   3.495   1.291
 N1   C5 #8      C4 #6      N3       10   1   3  10     5       6.394     0.000   0.000   0.000   0.000
 N1   C5 #8      C4 #6      O4       10   1   3   7     0    -173.316     0.104   0.338   2.772   2.145
 N1   C5 #8      C6 #9      O6       10   1   3   7     0     -54.276     2.142   0.338   2.772   2.145
 N1   C5 #8      C6 #9      N7       10   1   3  62     0     123.669     0.574   0.000   0.400   0.300
 N1   C5 #8      O9 #14     C8       10   1   6   3     0    -126.424     0.194   0.000   0.000   0.200
 C1   N1 #1      C2 #3      O2        1  10   3   7     0     -11.485    -0.200  -0.319   6.294  -0.147
 C1   N1 #1      C2 #3      N3        1  10   3  10     0     169.339     0.205   0.000   6.000   0.000
 C1   N1 #1      C5 #8      C4        1  10   1   3     0    -169.805     0.021   0.000   0.000   0.300
 C1   N1 #1      C5 #8      C6        1  10   1   3     0     -49.241     0.023   0.000   0.000   0.300
 C1   N1 #1      C5 #8      O9        1  10   1   6     0      66.959     0.010   0.000   0.000   0.300
 C2   N1 #1      C1 #2      H11       3  10   1   5     0      29.486    -1.622  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H12       3  10   1   5     0     149.652     0.215  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H13       3  10   1   5     0     -89.467     0.314  -2.099   1.363   0.021
 C2   N1 #1      C5 #8      C4        3  10   1   3     5      -9.407     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #8      C6        3  10   1   3     0     111.156     0.206   3.100  -2.529   1.494
 C2   N1 #1      C5 #8      O9        3  10   1   6     0    -132.643     0.894   0.000   0.000   1.000
 C2   N3 #5      C4 #6      O4        3  10   3   7     0     178.379    -0.001   0.776  -0.585  -0.145
 C2   N3 #5      C4 #6      C5        3  10   3   1     5      -1.352     0.003   0.000   6.000   0.000
 O2   C2 #3      N1 #1      C5        7   3  10   1     0    -171.398     0.132  -0.319   6.294  -0.147
 O2   C2 #3      N3 #5      C4        7   3  10   3     0     175.991    -0.004   0.776  -0.585  -0.145
 O2   C2 #3      N3 #5      H3        7   3  10  28     0      -0.817     0.982   1.435   4.975  -0.454
 N3   C2 #3      N1 #1      C5       10   3  10   1     5       9.426     0.161   0.000   6.000   0.000
 N3   C4 #6      C5 #8      C6       10   3   1   3     0    -114.879     0.624   0.000   0.400   0.300
 N3   C4 #6      C5 #8      O9       10   3   1   6     0     125.234     0.561   0.000   0.400   0.300
 C4   C5 #8      C6 #9      O6        3   1   3   7     0      58.758     0.293   0.000   0.400   0.400
 C4   C5 #8      C6 #9      N7        3   1   3  62     0    -123.297     0.577   0.000   0.400   0.300
 C4   C5 #8      O9 #14     C8        3   1   6   3     0     120.551     0.200   0.000   0.000   0.200
 O4   C4 #6      N3 #5      H3        7   3  10  28     0      -4.813     1.021   1.435   4.975  -0.454
 O4   C4 #6      C5 #8      C6        7   3   1   3     0      65.411     0.339   0.000   0.400   0.400
 O4   C4 #6      C5 #8      O9        7   3   1   6     0     -54.476     0.168  -0.395   0.730  -0.139
 C5   N1 #1      C1 #2      H11       1  10   1   5     0    -172.662     0.028   0.000   0.000   0.779
 C5   N1 #1      C1 #2      H12       1  10   1   5     0     -52.495     0.030   0.000   0.000   0.779
 C5   N1 #1      C1 #2      H13       1  10   1   5     0      68.386     0.037   0.000   0.000   0.779
 C5   C4 #6      N3 #5      H3        1   3  10  28     0     175.457     0.055  -0.294   5.805   1.342
 C5   C6 #9      N7 #11     C8        1   3  62   3     5      -1.684     0.003   0.000   3.600   0.000
 C5   O9 #14     C8 #12     N7        1   6   3  62     5       3.484     0.013   0.000   3.600   0.000
 C5   O9 #14     C8 #12     O8        1   6   3   7     0    -177.667     0.009   0.682   7.184  -0.935
 C6   C5 #8      O9 #14     C8        3   1   6   3     5      -4.100     0.394   0.000  -0.200   0.400
 C6   N7 #11     C8 #12     O8        3  62   3   7     0    -179.812     0.000   0.000   3.600   0.000
 C6   N7 #11     C8 #12     O9        3  62   3   6     0      -1.043     0.001   0.000   3.600   0.000
 O6   C6 #9      C5 #8      O9        7   3   1   6     0    -174.280     0.003  -0.395   0.730  -0.139
 O6   C6 #9      N7 #11     C8        7   3  62   3     0     176.190     0.016   0.000   3.600   0.000
 N7   C6 #9      C5 #8      O9       62   3   1   6     5       3.666     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.7748


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -72.023     3.171    17.691   -14.521   -74.195    -0.998

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      C1 #2       2.930    0.573    1.229   -0.656  -14.297  3.747  0.067 
 N3 #5      C1 #2       3.600   -0.041    0.200   -0.241  -10.035  3.914  0.070 
 C4 #6      C1 #2       3.692   -0.050    0.164   -0.215   11.366  3.961  0.068 
 C4 #6      O2 #4       3.409   -0.020    0.236   -0.256  -23.355  3.776  0.066 
 O4 #7      N1 #1       3.499   -0.058    0.150   -0.207   26.405  3.717  0.070 
 O4 #7      C2 #3       3.405   -0.019    0.238   -0.257  -28.347  3.776  0.066 
 C5 #8      O2 #4       3.516   -0.053    0.148   -0.202  -27.950  3.747  0.067 
 C6 #9      C1 #2       3.028    0.816    1.589   -0.773    7.018  3.961  0.068 
 C6 #9      C2 #3       3.373    0.119    0.520   -0.401   14.511  3.984  0.068 
 C6 #9      N3 #5       3.408    0.057    0.414   -0.357  -10.200  3.938  0.070 
 C6 #9      O4 #7       3.181    0.132    0.533   -0.401  -12.699  3.776  0.066 
 O6 #10     N1 #1       3.002    0.352    0.912   -0.560   30.713  3.717  0.070 
 O6 #10     C1 #2       3.428   -0.035    0.203   -0.238  -16.334  3.747  0.067 
 O6 #10     C2 #3       3.580   -0.057    0.129   -0.186  -35.979  3.776  0.066 
 O6 #10     N3 #5       3.643   -0.069    0.090   -0.159   25.115  3.717  0.070 
 O6 #10     C4 #6       3.065    0.300    0.809   -0.509  -25.931  3.776  0.066 
 O6 #10     O4 #7       3.683   -0.069    0.038   -0.108   28.900  3.493  0.076 
 N7 #11     N1 #1       3.391    0.148    0.584   -0.436   26.757  4.032  0.071 
 N7 #11     C1 #2       3.693   -0.032    0.221   -0.253  -14.911  4.053  0.069 
 N7 #11     C2 #3       4.485   -0.054    0.020   -0.074  -28.294  4.073  0.069 
 N7 #11     N3 #5       4.510   -0.051    0.016   -0.068   19.981  4.032  0.071 
 N7 #11     C4 #6       3.450    0.120    0.529   -0.409  -22.674  4.073  0.069 
 N7 #11     O4 #7       3.858   -0.064    0.071   -0.135   27.120  3.889  0.064 
 C8 #12     N1 #1       3.308    0.152    0.585   -0.433  -24.486  3.938  0.070 
 C8 #12     C1 #2       3.682   -0.048    0.170   -0.218   13.350  3.961  0.068 
 C8 #12     C2 #3       4.477   -0.048    0.015   -0.063   25.308  3.984  0.068 
 C8 #12     N3 #5       4.497   -0.046    0.012   -0.058  -17.893  3.938  0.070 
 C8 #12     C4 #6       3.399    0.094    0.474   -0.381   20.542  3.984  0.068 
 C8 #12     O4 #7       3.792   -0.066    0.062   -0.128  -24.632  3.776  0.066 
 C8 #12     O6 #10      3.343    0.007    0.298   -0.291  -20.922  3.776  0.066 
 O8 #13     C5 #8       3.376   -0.018    0.244   -0.263  -29.096  3.747  0.067 
 O8 #13     C6 #9       3.335    0.011    0.306   -0.295  -12.119  3.776  0.066 
 O9 #14     C1 #2       3.041    0.351    0.900   -0.549  -10.398  3.771  0.068 
 O9 #14     C2 #3       3.401   -0.010    0.267   -0.276  -21.415  3.799  0.067 
 O9 #14     N3 #5       3.433   -0.040    0.210   -0.250   15.067  3.742  0.071 
 O9 #14     O4 #7       3.111    0.015    0.359   -0.344   19.310  3.526  0.076 
 O9 #14     O6 #10      3.463   -0.076    0.096   -0.171   17.374  3.526  0.076 
 H11 #15    C2 #3       2.642    0.629    1.059   -0.430    0.000  3.633  0.027 
 H11 #15    O2 #4       2.617    0.225    0.538   -0.313    0.000  3.280  0.036 
 H11 #15    C5 #8       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H12 #16    C2 #3       3.321   -0.014    0.084   -0.099    0.000  3.633  0.027 
 H12 #16    C5 #8       2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H12 #16    C6 #9       3.251   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H12 #16    N7 #11      3.520   -0.020    0.060   -0.080    0.000  3.763  0.026 
 H12 #16    C8 #12      3.245   -0.003    0.112   -0.115    0.000  3.633  0.027 
 H12 #16    O9 #14      2.750    0.110    0.353   -0.242    0.000  3.325  0.035 
 H13 #17    C2 #3       2.994    0.093    0.286   -0.193    0.000  3.633  0.027 
 H13 #17    O2 #4       3.386   -0.035    0.024   -0.059    0.000  3.280  0.036 
 H13 #17    C5 #8       2.876    0.170    0.411   -0.241    0.000  3.599  0.028 
 H13 #17    C6 #9       2.820    0.265    0.548   -0.284    0.000  3.633  0.027 
 H13 #17    O6 #10      2.890    0.009    0.173   -0.165    0.000  3.280  0.036 
 H13 #17    N7 #11      3.537   -0.021    0.057   -0.078    0.000  3.763  0.026 
 H13 #17    C8 #12      3.899   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H13 #17    O9 #14      3.573   -0.030    0.014   -0.044    0.000  3.325  0.035 
 H3 #18     C5 #8       3.323   -0.033    0.028   -0.060   19.181  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEMBIG

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    N2 #2         9    N3 #3        10    C4 #4         3
 N5 #5        39    C6 #6        63    N7 #7        66    C8 #8        64
 C810 #9      63    C31 #10       1    C32 #11       1    CL1 #12      12
 O4 #13        7    C81 #14       3    N82 #15      10    O82 #16       7
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22       28    H7 #23       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=N    N2 #2       N=N    N3 #3       NC=O   C4 #4       CONN
 N5 #5       NPYL   C6 #6       C5A    N7 #7       N5B    C8 #8       C5B 
 C810 #9     C5A    C31 #10     CR     C32 #11     CR     CL1 #12     CL  
 O4 #13      O=CN   C81 #14     C=ON   N82 #15     NC=O   O82 #16     O=CN
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HNCO   H7 #23      HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.126    N2 #2     -0.062    N3 #3     -0.298    C4 #4      0.639
 N5 #5      0.294    C6 #6      0.037    N7 #7     -0.565    C8 #8      0.141
 C810 #9   -0.026    C31 #10    0.300    C32 #11    0.290    CL1 #12   -0.290
 O4 #13    -0.570    C81 #14    0.716    N82 #15   -0.800    O82 #16   -0.570
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.150    H6 #22     0.370    H7 #23     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 C810 #9    0.000    C31 #10    0.000    C32 #11    0.000    CL1 #12    0.000
 O4 #13     0.000    C81 #14    0.000    N82 #15    0.000    O82 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.79651
 
 Bond Stretching          1.34657
 Angle Bending           12.63092
 Out-of-Plane Bending    -0.02066
 Stretch-Bend             0.96315
 Bond Torsion
     Rotatable Bonds     -1.51005
     Ring Bonds          -0.45699
     Total Torsion       -1.96705
 Nonbonded
     vdW Repulsion       41.44600
     vdW Attraction     -23.72527
     Net vdW             17.72073
 Electrostatic           -6.87714
 
     RMS gradient =  2.37E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          9    9     0      1.252    1.243    0.009     0.045     7.256
 N1 #1      C810 #9        9   63     1      1.350    1.345    0.005     0.013     6.824
 N2 #2      N3 #3          9   10     0      1.377    1.347    0.030     0.266     4.480
 N3 #3      C4 #4         10    3     0      1.383    1.369    0.014     0.082     5.829
 N3 #3      C31 #10       10    1     0      1.458    1.436    0.022     0.158     4.664
 C4 #4      N5 #5          3   39     1      1.379    1.375    0.004     0.007     5.978
 C4 #4      O4 #13         3    7     0      1.222    1.222    0.000     0.000    12.950
 N5 #5      C6 #6         39   63     0      1.366    1.364    0.002     0.002     6.301
 N5 #5      C810 #9       39   63     0      1.366    1.364    0.002     0.002     6.301
 C6 #6      N7 #7         63   66     0      1.313    1.313    0.000     0.000     8.326
 C6 #6      H5 #21        63    5     0      1.083    1.080    0.003     0.004     5.531
 N7 #7      C8 #8         66   64     0      1.390    1.369    0.021     0.136     4.456
 C8 #8      C810 #9       64   63     0      1.387    1.377    0.010     0.051     7.118
 C8 #8      C81 #14       64    3     1      1.464    1.431    0.033     0.396     5.288
 C31 #10    C32 #11        1    1     0      1.527    1.508    0.019     0.111     4.258
 C31 #10    H1 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C31 #10    H2 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C32 #11    CL1 #12        1   12     0      1.782    1.773    0.009     0.016     2.974
 C32 #11    H3 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C32 #11    H4 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C81 #14    N82 #15        3   10     0      1.369    1.369    0.000     0.000     5.829
 C81 #14    O82 #16        3    7     0      1.227    1.222    0.005     0.026    12.950
 N82 #15    H6 #22        10   28     0      1.010    1.015   -0.005     0.011     6.663
 N82 #15    H7 #23        10   28     0      1.010    1.015   -0.005     0.011     6.663

      TOTAL BOND STRAIN ENERGY =     1.3466


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C810   9    9   63    1     120.698    112.325      8.373      1.910      1.320
 N1   N2 #2      N3     9    9   10    0     120.232    109.154     11.078      3.768      1.518
 N2   N3 #3      C4     9   10    3    0     124.785    116.443      8.342      1.687      1.174
 N2   N3 #3      C31    9   10    1    0     115.994    117.005     -1.011      0.026      1.132
 C4   N3 #3      C31    3   10    1    0     119.202    119.600     -0.398      0.003      0.821
 N3   C4 #4      N5    10    3   39    1     111.055    104.419      6.636      1.320      1.434
 N3   C4 #4      O4    10    3    7    0     128.449    127.152      1.297      0.033      0.907
 N5   C4 #4      O4    39    3    7    1     120.497    116.727      3.770      0.410      1.352
 C4   N5 #5      C6     3   39   63    1     128.636    127.045      1.591      0.049      0.900
 C4   N5 #5      C810   3   39   63    1     123.527    127.045     -3.518      0.250      0.900
 C6   N5 #5      C810  63   39   63    0     107.837    109.599     -1.762      0.079      1.152
 N5   C6 #6      N7    39   63   66    0     111.486    110.865      0.621      0.009      1.012
 N5   C6 #6      H5    39   63    5    0     122.495    121.127      1.368      0.025      0.617
 N7   C6 #6      H5    66   63    5    0     126.019    125.134      0.885      0.011      0.643
 C6   N7 #7      C8    63   66   64    0     105.734    103.779      1.955      0.100      1.206
 N7   C8 #8      C810  66   64   63    0     109.434    111.621     -2.187      0.110      1.038
 N7   C8 #8      C81   66   64    3    1     122.700    121.821      0.879      0.016      0.949
 C810 C8 #8      C81   63   64    3    1     127.866    124.890      2.976      0.157      0.828
 N1   C810 #9    N5     9   63   39    1     119.700    121.741     -2.041      0.099      1.068
 N1   C810 #9    C8     9   63   64    1     134.791    134.237      0.554      0.005      0.804
 N5   C810 #9    C8    39   63   64    0     105.509    107.255     -1.746      0.055      0.813
 N3   C31 #10    C32   10    1    1    0     113.495    109.960      3.535      0.281      1.050
 N3   C31 #10    H1    10    1    5    0     107.458    107.646     -0.188      0.001      0.740
 N3   C31 #10    H2    10    1    5    0     109.153    107.646      1.507      0.036      0.740
 C32  C31 #10    H1     1    1    5    0     108.521    110.549     -2.028      0.058      0.636
 C32  C31 #10    H2     1    1    5    0     110.844    110.549      0.295      0.001      0.636
 H1   C31 #10    H2     5    1    5    0     107.117    108.836     -1.719      0.034      0.516
 C31  C32 #11    CL1    1    1   12    0     111.641    108.679      2.962      0.199      1.056
 C31  C32 #11    H3     1    1    5    0     110.095    110.549     -0.454      0.003      0.636
 C31  C32 #11    H4     1    1    5    0     111.879    110.549      1.330      0.024      0.636
 CL1  C32 #11    H3    12    1    5    0     107.208    108.162     -0.954      0.014      0.698
 CL1  C32 #11    H4    12    1    5    0     107.478    108.162     -0.684      0.007      0.698
 H3   C32 #11    H4     5    1    5    0     108.358    108.836     -0.478      0.003      0.516
 C8   C81 #14    N82   64    3   10    1     116.535    113.233      3.302      0.256      1.098
 C8   C81 #14    O82   64    3    7    1     123.970    124.133     -0.163      0.001      1.071
 N82  C81 #14    O82   10    3    7    0     119.495    127.152     -7.657      1.228      0.907
 C81  N82 #15    H6     3   10   28    0     117.205    120.277     -3.072      0.122      0.575
 C81  N82 #15    H7     3   10   28    0     123.271    120.277      2.994      0.111      0.575
 H6   N82 #15    H7    28   10   28    0     119.375    115.630      3.745      0.130      0.435

     TOTAL ANGLE STRAIN ENERGY =    12.6309


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C810   9    9   63    2     120.698      8.373      0.009      0.059      0.300
 C810 N1 #1      N2    63    9    9    2     120.698      8.373      0.005      0.033      0.300
 N1   N2 #2      N3     9    9   10    0     120.232     11.078      0.009      0.078      0.300
 N3   N2 #2      N1    10    9    9    0     120.232     11.078      0.030      0.247      0.300
 N2   N3 #3      C4     9   10    3    0     124.785      8.342      0.030      0.186      0.300
 C4   N3 #3      N2     3   10    9    0     124.785      8.342      0.014      0.089      0.300
 N2   N3 #3      C31    9   10    1    0     115.994     -1.011      0.030     -0.023      0.300
 C31  N3 #3      N2     1   10    9    0     115.994     -1.011      0.022     -0.017      0.300
 C4   N3 #3      C31    3   10    1    0     119.202     -0.398      0.014     -0.005      0.340
 C31  N3 #3      C4     1   10    3    0     119.202     -0.398      0.022      0.000     -0.021
 N3   C4 #4      N5    10    3   39    2     111.055      6.636      0.014      0.071      0.300
 N5   C4 #4      N3    39    3   10    2     111.055      6.636      0.004      0.020      0.300
 N3   C4 #4      O4    10    3    7    0     128.449      1.297      0.014      0.016      0.353
 O4   C4 #4      N3     7    3   10    0     128.449      1.297      0.000      0.001      0.771
 N5   C4 #4      O4    39    3    7    2     120.497      3.770      0.004      0.012      0.300
 O4   C4 #4      N5     7    3   39    2     120.497      3.770      0.000      0.001      0.300
 C4   N5 #5      C6     3   39   63    1     128.636      1.591      0.004      0.005      0.300
 C6   N5 #5      C4    63   39    3    1     128.636      1.591      0.002      0.003      0.300
 C4   N5 #5      C810   3   39   63    1     123.527     -3.518      0.004     -0.011      0.300
 C810 N5 #5      C4    63   39    3    1     123.527     -3.518      0.002     -0.006      0.300
 C6   N5 #5      C810  63   39   63    0     107.837     -1.762      0.002     -0.004      0.469
 C810 N5 #5      C6    63   39   63    0     107.837     -1.762      0.002     -0.004      0.469
 N5   C6 #6      N7    39   63   66    0     111.486      0.621      0.002      0.001      0.436
 N7   C6 #6      N5    66   63   39    0     111.486      0.621      0.000      0.000      0.525
 N5   C6 #6      H5    39   63    5    0     122.495      1.368      0.002      0.005      0.654
 H5   C6 #6      N5     5   63   39    0     122.495      1.368      0.003      0.000      0.009
 N7   C6 #6      H5    66   63    5    0     126.019      0.885      0.000      0.000      0.464
 H5   C6 #6      N7     5   63   66    0     126.019      0.885      0.003      0.001      0.110
 C6   N7 #7      C8    63   66   64    0     105.734      1.955      0.000      0.000      0.213
 C8   N7 #7      C6    64   66   63    0     105.734      1.955      0.021     -0.018     -0.173
 N7   C8 #8      C810  66   64   63    0     109.434     -2.187      0.021     -0.009      0.078
 C810 C8 #8      N7    63   64   66    0     109.434     -2.187      0.010     -0.009      0.171
 N7   C8 #8      C81   66   64    3    1     122.700      0.879      0.021      0.014      0.300
 C81  C8 #8      N7     3   64   66    1     122.700      0.879      0.033      0.022      0.300
 C810 C8 #8      C81   63   64    3    1     127.866      2.976      0.010      0.023      0.300
 C81  C8 #8      C810   3   64   63    1     127.866      2.976      0.033      0.075      0.300
 N1   C810 #9    N5     9   63   39    1     119.700     -2.041      0.005     -0.008      0.300
 N5   C810 #9    N1    39   63    9    1     119.700     -2.041      0.002     -0.003      0.300
 N1   C810 #9    C8     9   63   64    1     134.791      0.554      0.005      0.002      0.300
 C8   C810 #9    N1    64   63    9    1     134.791      0.554      0.010      0.004      0.300
 N5   C810 #9    C8    39   63   64    0     105.509     -1.746      0.002     -0.004      0.422
 C8   C810 #9    N5    64   63   39    0     105.509     -1.746      0.010     -0.018      0.409
 N3   C31 #10    C32   10    1    1    0     113.495      3.535      0.022      0.066      0.338
 C32  C31 #10    N3     1    1   10    0     113.495      3.535      0.019      0.032      0.187
 N3   C31 #10    H1    10    1    5    0     107.458     -0.188      0.022     -0.003      0.261
 H1   C31 #10    N3     5    1   10    0     107.458     -0.188      0.004      0.000      0.043
 N3   C31 #10    H2    10    1    5    0     109.153      1.507      0.022      0.022      0.261
 H2   C31 #10    N3     5    1   10    0     109.153      1.507      0.004      0.001      0.043
 C32  C31 #10    H1     1    1    5    0     108.521     -2.028      0.019     -0.022      0.227
 H1   C31 #10    C32    5    1    1    0     108.521     -2.028      0.004     -0.001      0.070
 C32  C31 #10    H2     1    1    5    0     110.844      0.295      0.019      0.003      0.227
 H2   C31 #10    C32    5    1    1    0     110.844      0.295      0.004      0.000      0.070
 H1   C31 #10    H2     5    1    5    0     107.117     -1.719      0.004     -0.002      0.115
 H2   C31 #10    H1     5    1    5    0     107.117     -1.719      0.004     -0.002      0.115
 C31  C32 #11    CL1    1    1   12    0     111.641      2.962      0.019      0.025      0.176
 CL1  C32 #11    C31   12    1    1    0     111.641      2.962      0.009      0.025      0.386
 C31  C32 #11    H3     1    1    5    0     110.095     -0.454      0.019     -0.005      0.227
 H3   C32 #11    C31    5    1    1    0     110.095     -0.454      0.001      0.000      0.070
 C31  C32 #11    H4     1    1    5    0     111.879      1.330      0.019      0.015      0.227
 H4   C32 #11    C31    5    1    1    0     111.879      1.330      0.001      0.000      0.070
 CL1  C32 #11    H3    12    1    5    0     107.208     -0.954      0.009     -0.008      0.380
 H3   C32 #11    CL1    5    1   12    0     107.208     -0.954      0.001      0.000     -0.018
 CL1  C32 #11    H4    12    1    5    0     107.478     -0.684      0.009     -0.006      0.380
 H4   C32 #11    CL1    5    1   12    0     107.478     -0.684      0.001      0.000     -0.018
 H3   C32 #11    H4     5    1    5    0     108.358     -0.478      0.001      0.000      0.115
 H4   C32 #11    H3     5    1    5    0     108.358     -0.478      0.001      0.000      0.115
 C8   C81 #14    N82   64    3   10    2     116.535      3.302      0.033      0.083      0.300
 N82  C81 #14    C8    10    3   64    2     116.535      3.302      0.000      0.000      0.300
 C8   C81 #14    O82   64    3    7    2     123.970     -0.163      0.033     -0.004      0.300
 O82  C81 #14    C8     7    3   64    2     123.970     -0.163      0.005     -0.001      0.300
 N82  C81 #14    O82   10    3    7    0     119.495     -7.657      0.000     -0.001      0.353
 O82  C81 #14    N82    7    3   10    0     119.495     -7.657      0.005     -0.078      0.771
 C81  N82 #15    H6     3   10   28    0     117.205     -3.072      0.000      0.000      0.137
 H6   N82 #15    C81   28   10    3    0     117.205     -3.072     -0.005      0.002      0.066
 C81  N82 #15    H7     3   10   28    0     123.271      2.994      0.000      0.000      0.137
 H7   N82 #15    C81   28   10    3    0     123.271      2.994     -0.005     -0.002      0.066
 H6   N82 #15    H7    28   10   28    0     119.375      3.745     -0.005     -0.004      0.081
 H7   N82 #15    H6    28   10   28    0     119.375      3.745     -0.005     -0.004      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9631


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N3   C4   C31 #10        9 10  3  1        -1.431      -0.001     -0.020
 N2   N3   C31  C4 #4          9 10  1  3         1.308      -0.001     -0.020
 C4   N3   C31  N2 #2          3 10  1  9        -1.346      -0.001     -0.020
 N3   C4   N5   O4 #13        10  3 39  7        -0.093       0.000      0.113
 N3   C4   O4   N5 #5         10  3  7 39         0.111       0.000      0.113
 N5   C4   O4   N3 #3         39  3  7 10        -0.101       0.000      0.113
 C4   N5   C6   C810 #9        3 39 63 63         0.000       0.000      0.020
 C4   N5   C810 C6 #6          3 39 63 63         0.000       0.000      0.020
 C6   N5   C810 C4 #4         63 39 63  3         0.000       0.000      0.020
 N5   C6   N7   H5 #21        39 63 66  5         0.000       0.000      0.068
 N5   C6   H5   N7 #7         39 63  5 66         0.000       0.000      0.068
 N7   C6   H5   N5 #5         66 63  5 39         0.000       0.000      0.068
 N7   C8   C810 C81 #14       66 64 63  3         0.000       0.000      0.040
 N7   C8   C81  C810 #9       66 64  3 63         0.000       0.000      0.040
 C810 C8   C81  N7 #7         63 64  3 66         0.000       0.000      0.040
 N1   C810 N5   C8 #8          9 63 39 64         0.000       0.000      0.050
 N1   C810 C8   N5 #5          9 63 64 39         0.000       0.000      0.050
 N5   C810 C8   N1 #1         39 63 64  9         0.000       0.000      0.050
 C8   C81  N82  O82 #16       64  3 10  7        -0.116       0.000      0.116
 C8   C81  O82  N82 #15       64  3  7 10         0.125       0.000      0.116
 N82  C81  O82  C8 #8         10  3  7 64        -0.119       0.000      0.116
 C81  N82  H6   H7 #23         3 10 28 28         3.733      -0.006     -0.019
 C81  N82  H7   H6 #22         3 10 28 28        -3.972      -0.007     -0.019
 H6   N82  H7   C81 #14       28 10 28  3         3.810      -0.006     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0207


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C4        9   9  10   3     0       0.772     0.001   0.000   6.000   0.000
 N1   N2 #2      N3 #3      C31       9   9  10   1     0     179.180     0.001   0.000   6.000   0.000
 N1   C810 #9    N5 #5      C4        9  63  39   3     0       0.033     0.000   0.000   4.000   0.000
 N1   C810 #9    N5 #5      C6        9  63  39  63     0    -179.952     0.000   0.000   4.000   0.000
 N1   C810 #9    C8 #8      N7        9  63  64  66     0    -179.951     0.000   0.000   7.000   0.000
 N1   C810 #9    C8 #8      C81       9  63  64   3     0       0.021     0.000   0.000   7.000   0.000
 N2   N1 #1      C810 #9    N5        9   9  63  39     1      -0.036     0.000   0.000   1.800   0.000
 N2   N1 #1      C810 #9    C8        9   9  63  64     1    -179.983     0.000   0.000   1.800   0.000
 N2   N3 #3      C4 #4      N5        9  10   3  39     2      -0.714     0.001   0.000   6.000   0.000
 N2   N3 #3      C4 #4      O4        9  10   3   7     0     179.167     0.001   0.000   6.000   0.000
 N2   N3 #3      C31 #10    C32       9  10   1   1     0    -104.641     0.254   0.000   0.000   0.300
 N2   N3 #3      C31 #10    H1        9  10   1   5     0     135.372     0.254   0.000   0.000   0.300
 N2   N3 #3      C31 #10    H2        9  10   1   5     0      19.533     0.228   0.000   0.000   0.300
 N3   N2 #2      N1 #1      C810     10   9   9  63     0      -0.339     0.000   0.000  12.000   0.000
 N3   C4 #4      N5 #5      C6       10   3  39  63     1    -179.701     0.000   0.000   5.500   0.000
 N3   C4 #4      N5 #5      C810     10   3  39  63     1       0.317     0.000   0.000   5.500   0.000
 N3   C31 #10    C32 #11    CL1      10   1   1  12     0      66.033     0.007   0.000   0.000   0.300
 N3   C31 #10    C32 #11    H3       10   1   1   5     0    -175.017     0.007   0.000   0.000   0.427
 N3   C31 #10    C32 #11    H4       10   1   1   5     0     -54.466     0.009   0.000   0.000   0.427
 C4   N3 #3      C31 #10    C32       3  10   1   1     0      73.861     0.104  -1.027   0.694   0.948
 C4   N3 #3      C31 #10    H1        3  10   1   5     0     -46.126    -1.066  -2.099   1.363   0.021
 C4   N3 #3      C31 #10    H2        3  10   1   5     0    -161.965     0.083  -2.099   1.363   0.021
 C4   N5 #5      C6 #6      N7        3  39  63  66     0     179.897     0.000   0.000   4.000   0.000
 C4   N5 #5      C6 #6      H5        3  39  63   5     0      -0.050     0.000   0.000   4.000   0.000
 C4   N5 #5      C810 #9    C8        3  39  63  64     0     179.994     0.000   0.000   4.000   0.000
 N5   C4 #4      N3 #3      C31      39   3  10   1     2    -179.075     0.002   0.000   6.000   0.000
 N5   C6 #6      N7 #7      C8       39  63  66  64     0       0.175     0.000   0.000   7.000   0.000
 N5   C810 #9    C8 #8      N7       39  63  64  66     0       0.097     0.000   0.000   7.000   0.000
 N5   C810 #9    C8 #8      C81      39  63  64   3     0    -179.931     0.000   0.000   7.000   0.000
 C6   N5 #5      C4 #4      O4       63  39   3   7     1       0.407     0.000   0.000   5.500   0.000
 C6   N5 #5      C810 #9    C8       63  39  63  64     0       0.009     0.000   0.000   4.000   0.000
 C6   N7 #7      C8 #8      C810     63  66  64  63     0      -0.167     0.000   0.000   7.000   0.000
 C6   N7 #7      C8 #8      C81      63  66  64   3     0     179.859     0.000   0.000   7.000   0.000
 N7   C6 #6      N5 #5      C810     66  63  39  63     0      -0.119     0.000   0.000   4.000   0.000
 N7   C8 #8      C81 #14    N82      66  64   3  10     1    -178.655     0.001   0.000   2.500   0.000
 N7   C8 #8      C81 #14    O82      66  64   3   7     1       1.205     0.001   0.000   2.500   0.000
 C8   N7 #7      C6 #6      H5       64  66  63   5     0    -179.881     0.000   0.000   7.000   0.000
 C8   C81 #14    N82 #15    H6       64   3  10  28     2     178.138     0.006   0.000   6.000   0.000
 C8   C81 #14    N82 #15    H7       64   3  10  28     2       2.605     0.012   0.000   6.000   0.000
 C810 N5 #5      C4 #4      O4       63  39   3   7     1    -179.575     0.000   0.000   5.500   0.000
 C810 N5 #5      C6 #6      H5       63  39  63   5     0     179.934     0.000   0.000   4.000   0.000
 C810 C8 #8      C81 #14    N82      63  64   3  10     1       1.376     0.001   0.000   2.500   0.000
 C810 C8 #8      C81 #14    O82      63  64   3   7     1    -178.764     0.001   0.000   2.500   0.000
 C31  N3 #3      C4 #4      O4        1  10   3   7     0       0.807    -0.465  -0.319   6.294  -0.147
 CL1  C32 #11    C31 #10    H1       12   1   1   5     0    -174.586     0.004   0.678  -0.602   0.398
 CL1  C32 #11    C31 #10    H2       12   1   1   5     0     -57.219     0.099   0.678  -0.602   0.398
 O82  C81 #14    N82 #15    H6        7   3  10  28     0      -1.728     0.986   1.435   4.975  -0.454
 O82  C81 #14    N82 #15    H7        7   3  10  28     0    -177.261     0.010   1.435   4.975  -0.454
 H1   C31 #10    C32 #11    H3        5   1   1   5     0     -55.635    -0.718   0.284  -1.386   0.314
 H1   C31 #10    C32 #11    H4        5   1   1   5     0      64.916    -0.930   0.284  -1.386   0.314
 H2   C31 #10    C32 #11    H3        5   1   1   5     0      61.732    -0.865   0.284  -1.386   0.314
 H2   C31 #10    C32 #11    H4        5   1   1   5     0    -177.717    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.9670


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     9.334    17.721    41.446   -23.725    -6.877    -1.510

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.797    1.819    2.987   -1.168   -7.044  3.892  0.069 
 N5 #5      N2 #2       2.669    3.138    4.766   -1.627   -1.671  3.892  0.071 
 C6 #6      N1 #1       3.484    0.048    0.382   -0.334   -0.324  4.015  0.066 
 C6 #6      N2 #2       4.007   -0.066    0.068   -0.134   -0.185  4.015  0.066 
 C6 #6      N3 #3       3.607    0.000    0.291   -0.291   -0.741  4.055  0.068 
 N7 #7      N1 #1       3.605   -0.069    0.103   -0.172    4.854  3.709  0.071 
 N7 #7      C4 #4       3.553   -0.048    0.168   -0.215  -24.972  3.823  0.067 
 C8 #8      N2 #2       3.613   -0.016    0.248   -0.264   -0.595  4.015  0.066 
 C8 #8      N3 #3       3.992   -0.068    0.083   -0.150   -3.458  4.055  0.068 
 C8 #8      C4 #4       3.525    0.068    0.423   -0.355    6.286  4.095  0.067 
 C810 #9    N3 #3       2.635    5.043    7.221   -2.178    0.708  4.055  0.068 
 C31 #10    N1 #1       3.568   -0.044    0.191   -0.234   -2.603  3.867  0.069 
 C31 #10    N5 #5       3.642   -0.041    0.201   -0.242    5.957  3.961  0.070 
 C31 #10    C810 #9     4.090   -0.066    0.064   -0.130   -0.616  4.075  0.067 
 C32 #11    N1 #1       4.471   -0.043    0.010   -0.053   -2.684  3.867  0.069 
 C32 #11    N2 #2       3.391    0.026    0.352   -0.326   -1.301  3.867  0.069 
 C32 #11    C4 #4       3.162    0.418    1.003   -0.585   14.369  3.961  0.068 
 C32 #11    N5 #5       4.360   -0.054    0.020   -0.074    6.424  3.961  0.070 
 CL1 #12    N1 #1       4.413   -0.100    0.033   -0.133    2.719  3.952  0.137 
 CL1 #12    N2 #2       3.484    0.031    0.654   -0.624    1.689  3.952  0.137 
 CL1 #12    N3 #3       3.222    0.719    1.846   -1.127    6.580  3.995  0.139 
 CL1 #12    C4 #4       4.073   -0.136    0.122   -0.258  -14.924  4.038  0.136 
 CL1 #12    N5 #5       4.910   -0.067    0.011   -0.078   -5.712  4.038  0.141 
 O4 #13     N1 #1       4.018   -0.056    0.021   -0.077    5.862  3.655  0.072 
 O4 #13     N2 #2       3.597   -0.071    0.088   -0.159    2.414  3.655  0.072 
 O4 #13     C6 #6       2.852    1.368    2.313   -0.945   -1.785  3.916  0.061 
 O4 #13     N7 #7       4.124   -0.045    0.011   -0.056   25.634  3.559  0.074 
 O4 #13     C8 #8       4.438   -0.042    0.012   -0.053   -5.955  3.916  0.061 
 O4 #13     C810 #9     3.520   -0.014    0.230   -0.244    1.018  3.916  0.061 
 O4 #13     C31 #10     2.872    0.769    1.515   -0.745  -14.579  3.747  0.067 
 O4 #13     C32 #11     3.291    0.022    0.332   -0.310  -16.431  3.747  0.067 
 O4 #13     CL1 #12     4.531   -0.072    0.015   -0.087   11.984  3.845  0.128 
 C81 #14    N1 #1       3.243    0.182    0.634   -0.451   -6.823  3.892  0.069 
 C81 #14    N2 #2       4.480   -0.044    0.011   -0.055   -3.254  3.892  0.069 
 C81 #14    N5 #5       3.625   -0.031    0.228   -0.259   14.275  3.984  0.070 
 C81 #14    C6 #6       3.559    0.044    0.377   -0.333    1.803  4.095  0.067 
 N82 #15    N1 #1       3.009    0.603    1.304   -0.701   10.943  3.841  0.072 
 N82 #15    N2 #2       4.234   -0.056    0.020   -0.076    3.845  3.841  0.072 
 N82 #15    N5 #5       4.241   -0.061    0.028   -0.089  -18.215  3.938  0.072 
 N82 #15    C6 #6       4.552   -0.049    0.015   -0.064   -2.107  4.055  0.068 
 N82 #15    N7 #7       3.705   -0.070    0.087   -0.157   29.997  3.767  0.070 
 N82 #15    C810 #9     2.930    1.677    2.786   -1.109    1.711  4.055  0.068 
 O82 #16    C6 #6       4.164   -0.054    0.028   -0.081   -1.640  3.916  0.061 
 O82 #16    N7 #7       2.905    0.303    0.853   -0.551   27.156  3.559  0.074 
 O82 #16    C810 #9     3.670   -0.048    0.138   -0.186    0.977  3.916  0.061 
 H1 #17     N2 #2       3.191   -0.016    0.095   -0.112    0.000  3.489  0.031 
 H1 #17     C4 #4       2.620    0.696    1.150   -0.455    0.000  3.633  0.027 
 H1 #17     N5 #5       3.915   -0.024    0.011   -0.035    0.000  3.633  0.028 
 H1 #17     CL1 #12     3.697   -0.053    0.055   -0.108    0.000  3.713  0.053 
 H1 #17     O4 #13      2.672    0.155    0.429   -0.274    0.000  3.280  0.036 
 H2 #18     N1 #1       3.705   -0.028    0.014   -0.042    0.000  3.489  0.031 
 H2 #18     N2 #2       2.460    1.019    1.614   -0.596    0.000  3.489  0.031 
 H2 #18     C4 #4       3.335   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H2 #18     CL1 #12     2.930    0.392    0.881   -0.488    0.000  3.713  0.053 
 H3 #19     N3 #3       3.428   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H3 #19     H1 #17      2.450    0.072    0.222   -0.151    0.000  2.970  0.022 
 H3 #19     H2 #18      2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H4 #20     N3 #3       2.752    0.309    0.626   -0.317    0.000  3.563  0.030 
 H4 #20     C4 #4       2.916    0.155    0.384   -0.229    0.000  3.633  0.027 
 H4 #20     O4 #13      2.742    0.089    0.321   -0.232    0.000  3.280  0.036 
 H4 #20     H1 #17      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H4 #20     H2 #18      3.093   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H5 #21     C4 #4       2.814    0.274    0.561   -0.288    8.336  3.633  0.027 
 H5 #21     C8 #8       3.212    0.043    0.188   -0.145    1.617  3.793  0.025 
 H5 #21     C810 #9     3.241    0.033    0.169   -0.137   -0.291  3.793  0.025 
 H5 #21     O4 #13      2.709    0.117    0.367   -0.251  -10.290  3.280  0.036 
 H6 #22     C8 #8       3.325   -0.031    0.042   -0.073    3.856  3.403  0.031 
 H6 #22     O82 #16     2.441   -0.019    0.019   -0.038  -21.083  2.443  0.019 
 H7 #23     N1 #1       2.275    0.001    0.077   -0.076   -6.660  2.561  0.018 
 H7 #23     C8 #8       2.620    0.341    0.683   -0.341    4.874  3.403  0.031 
 H7 #23     C810 #9     2.621    0.340    0.680   -0.341   -1.178  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEPKEO

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           8
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S10 #1       15    C101 #2      37    N1 #3        38    C2 #4        37
 C3 #5        37    N4 #6        38    C41 #7       37    O5 #8         6
 C51 #9       37    C6 #10       37    C7 #11       37    C8 #12       37
 N9 #13       38    C91 #14      37    H2 #15        5    H3 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S10 #1      S      C101 #2     CB     N1 #3       NPYD   C2 #4       CB  
 C3 #5       CB     N4 #6       NPYD   C41 #7      CB     O5 #8       OC=C
 C51 #9      CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 N9 #13      NPYD   C91 #14     CB     H2 #15      HC     H3 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S10 #1    -0.203    C101 #2    0.411    N1 #3     -0.620    C2 #4      0.160
 C3 #5      0.160    N4 #6     -0.620    C41 #7     0.393    O5 #8     -0.165
 C51 #9     0.083    C6 #10    -0.150    C7 #11    -0.150    C8 #12     0.160
 N9 #13    -0.620    C91 #14    0.411    H2 #15     0.150    H3 #16     0.150
 H6 #17     0.150    H7 #18     0.150    H8 #19     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S10 #1     0.000    C101 #2    0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N4 #6      0.000    C41 #7     0.000    O5 #8      0.000
 C51 #9     0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 N9 #13     0.000    C91 #14    0.000    H2 #15     0.000    H3 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     96.11090
 
 Bond Stretching          1.87311
 Angle Bending           11.13838
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.54147
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       51.72894
     vdW Attraction     -22.32011
     Net vdW             29.40882
 Electrostatic           53.14911
 
     RMS gradient =  1.34E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S10 #1     C101 #2       15   37     0      1.762    1.765   -0.003     0.002     3.565
 S10 #1     C91 #14       15   37     0      1.765    1.765    0.000     0.000     3.565
 C101 #2    N1 #3         37   38     0      1.362    1.333    0.029     0.328     5.737
 C101 #2    C41 #7        37   37     0      1.394    1.374    0.020     0.150     5.573
 N1 #3      C2 #4         38   37     0      1.350    1.333    0.017     0.119     5.737
 C2 #4      C3 #5         37   37     0      1.380    1.374    0.006     0.015     5.573
 C2 #4      H2 #15        37    5     0      1.084    1.084    0.000     0.000     5.306
 C3 #5      N4 #6         37   38     0      1.350    1.333    0.017     0.120     5.737
 C3 #5      H3 #16        37    5     0      1.084    1.084    0.000     0.000     5.306
 N4 #6      C41 #7        38   37     0      1.361    1.333    0.028     0.297     5.737
 C41 #7     O5 #8         37    6     0      1.369    1.376   -0.007     0.022     5.614
 O5 #8      C51 #9         6   37     0      1.367    1.376   -0.009     0.033     5.614
 C51 #9     C6 #10        37   37     0      1.398    1.374    0.024     0.213     5.573
 C51 #9     C91 #14       37   37     0      1.389    1.374    0.015     0.084     5.573
 C6 #10     C7 #11        37   37     0      1.390    1.374    0.016     0.100     5.573
 C6 #10     H6 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #11     C8 #12        37   37     0      1.381    1.374    0.007     0.022     5.573
 C7 #11     H7 #18        37    5     0      1.084    1.084    0.000     0.000     5.306
 C8 #12     N9 #13        37   38     0      1.350    1.333    0.017     0.113     5.737
 C8 #12     H8 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 N9 #13     C91 #14       38   37     0      1.358    1.333    0.025     0.248     5.737

      TOTAL BOND STRAIN ENERGY =     1.8731


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C101 S10 #1     C91   37   15   37    0     100.392     98.802      1.590      0.071      1.295
 S10  C101 #2    N1    15   37   38    0     115.184    119.421     -4.237      0.416      1.027
 S10  C101 #2    C41   15   37   37    0     123.501    121.037      2.464      0.099      0.755
 N1   C101 #2    C41   38   37   37    0     121.315    126.139     -4.824      0.314      0.596
 C101 N1 #3      C2    37   38   37    0     116.372    115.406      0.966      0.022      1.085
 N1   C2 #4      C3    38   37   37    0     122.161    126.139     -3.978      0.212      0.596
 N1   C2 #4      H2    38   37    5    0     116.097    115.588      0.509      0.004      0.693
 C3   C2 #4      H2    37   37    5    0     121.742    120.571      1.171      0.017      0.563
 C2   C3 #5      N4    37   37   38    0     122.189    126.139     -3.950      0.210      0.596
 C2   C3 #5      H3    37   37    5    0     121.680    120.571      1.109      0.015      0.563
 N4   C3 #5      H3    38   37    5    0     116.132    115.588      0.544      0.004      0.693
 C3   N4 #6      C41   37   38   37    0     116.174    115.406      0.768      0.014      1.085
 C101 C41 #7     N4    37   37   38    0     121.790    126.139     -4.349      0.255      0.596
 C101 C41 #7     O5    37   37    6    0     125.592    116.495      9.097      1.645      0.968
 N4   C41 #7     O5    38   37    6    0     112.618    115.886     -3.268      0.317      1.324
 C41  O5 #8      C51   37    6   37    0     121.095    108.967     12.128      4.315      1.462
 O5   C51 #9     C6     6   37   37    0     114.981    116.495     -1.514      0.049      0.968
 O5   C51 #9     C91    6   37   37    0     126.847    116.495     10.352      2.110      0.968
 C6   C51 #9     C91   37   37   37    0     118.172    119.977     -1.805      0.048      0.669
 C51  C6 #10     C7    37   37   37    0     119.990    119.977      0.013      0.000      0.669
 C51  C6 #10     H6    37   37    5    0     120.071    120.571     -0.500      0.003      0.563
 C7   C6 #10     H6    37   37    5    0     119.939    120.571     -0.632      0.005      0.563
 C6   C7 #11     C8    37   37   37    0     117.922    119.977     -2.055      0.063      0.669
 C6   C7 #11     H7    37   37    5    0     121.204    120.571      0.633      0.005      0.563
 C8   C7 #11     H7    37   37    5    0     120.874    120.571      0.303      0.001      0.563
 C7   C8 #12     N9    37   37   38    0     123.538    126.139     -2.601      0.090      0.596
 C7   C8 #12     H8    37   37    5    0     121.212    120.571      0.641      0.005      0.563
 N9   C8 #12     H8    38   37    5    0     115.250    115.588     -0.338      0.002      0.693
 C8   N9 #13     C91   37   38   37    0     117.857    115.406      2.451      0.140      1.085
 S10  C91 #14    C51   15   37   37    0     122.574    121.037      1.537      0.039      0.755
 S10  C91 #14    N9    15   37   38    0     114.905    119.421     -4.516      0.474      1.027
 C51  C91 #14    N9    37   37   38    0     122.521    126.139     -3.618      0.175      0.596

     TOTAL ANGLE STRAIN ENERGY =    11.1384


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C101 S10 #1     C91   37   15   37    0     100.392      1.590     -0.003     -0.003      0.300
 C91  S10 #1     C101  37   15   37    0     100.392      1.590      0.000      0.000      0.300
 S10  C101 #2    N1    15   37   38    0     115.184     -4.237     -0.003      0.014      0.500
 N1   C101 #2    S10   38   37   15    0     115.184     -4.237      0.029     -0.093      0.300
 S10  C101 #2    C41   15   37   37    0     123.501      2.464     -0.003     -0.010      0.650
 C41  C101 #2    S10   37   37   15    0     123.501      2.464      0.020      0.032      0.259
 N1   C101 #2    C41   38   37   37    0     121.315     -4.824      0.029      0.164     -0.466
 C41  C101 #2    N1    37   37   38    0     121.315     -4.824      0.020      0.101     -0.424
 C101 N1 #3      C2    37   38   37    0     116.372      0.966      0.029     -0.024     -0.342
 C2   N1 #3      C101  37   38   37    0     116.372      0.966      0.017     -0.014     -0.342
 N1   C2 #4      C3    38   37   37    0     122.161     -3.978      0.017      0.081     -0.466
 C3   C2 #4      N1    37   37   38    0     122.161     -3.978      0.006      0.026     -0.424
 N1   C2 #4      H2    38   37    5    0     116.097      0.509      0.017      0.009      0.389
 H2   C2 #4      N1     5   37   38    0     116.097      0.509      0.000      0.000      0.267
 C3   C2 #4      H2    37   37    5    0     121.742      1.171      0.006      0.005      0.250
 H2   C2 #4      C3     5   37   37    0     121.742      1.171      0.000      0.000      0.279
 C2   C3 #5      N4    37   37   38    0     122.189     -3.950      0.006      0.026     -0.424
 N4   C3 #5      C2    38   37   37    0     122.189     -3.950      0.017      0.080     -0.466
 C2   C3 #5      H3    37   37    5    0     121.680      1.109      0.006      0.004      0.250
 H3   C3 #5      C2     5   37   37    0     121.680      1.109      0.000      0.000      0.279
 N4   C3 #5      H3    38   37    5    0     116.132      0.544      0.017      0.009      0.389
 H3   C3 #5      N4     5   37   38    0     116.132      0.544      0.000      0.000      0.267
 C3   N4 #6      C41   37   38   37    0     116.174      0.768      0.017     -0.011     -0.342
 C41  N4 #6      C3    37   38   37    0     116.174      0.768      0.028     -0.018     -0.342
 C101 C41 #7     N4    37   37   38    0     121.790     -4.349      0.020      0.091     -0.424
 N4   C41 #7     C101  38   37   37    0     121.790     -4.349      0.028      0.140     -0.466
 C101 C41 #7     O5    37   37    6    0     125.592      9.097      0.020      0.153      0.339
 O5   C41 #7     C101   6   37   37    0     125.592      9.097     -0.007     -0.139      0.830
 N4   C41 #7     O5    38   37    6    0     112.618     -3.268      0.028     -0.068      0.300
 O5   C41 #7     N4     6   37   38    0     112.618     -3.268     -0.007      0.018      0.300
 C41  O5 #8      C51   37    6   37    0     121.095     12.128     -0.007     -0.067      0.300
 C51  O5 #8      C41   37    6   37    0     121.095     12.128     -0.009     -0.082      0.300
 O5   C51 #9     C6     6   37   37    0     114.981     -1.514     -0.009      0.028      0.830
 C6   C51 #9     O5    37   37    6    0     114.981     -1.514      0.024     -0.030      0.339
 O5   C51 #9     C91    6   37   37    0     126.847     10.352     -0.009     -0.194      0.830
 C91  C51 #9     O5    37   37    6    0     126.847     10.352      0.015      0.130      0.339
 C6   C51 #9     C91   37   37   37    0     118.172     -1.805      0.024      0.044     -0.411
 C91  C51 #9     C6    37   37   37    0     118.172     -1.805      0.015      0.027     -0.411
 C51  C6 #10     C7    37   37   37    0     119.990      0.013      0.024      0.000     -0.411
 C7   C6 #10     C51   37   37   37    0     119.990      0.013      0.016      0.000     -0.411
 C51  C6 #10     H6    37   37    5    0     120.071     -0.500      0.024     -0.007      0.250
 H6   C6 #10     C51    5   37   37    0     120.071     -0.500      0.003     -0.001      0.279
 C7   C6 #10     H6    37   37    5    0     119.939     -0.632      0.016     -0.006      0.250
 H6   C6 #10     C7     5   37   37    0     119.939     -0.632      0.003     -0.002      0.279
 C6   C7 #11     C8    37   37   37    0     117.922     -2.055      0.016      0.034     -0.411
 C8   C7 #11     C6    37   37   37    0     117.922     -2.055      0.007      0.016     -0.411
 C6   C7 #11     H7    37   37    5    0     121.204      0.633      0.016      0.006      0.250
 H7   C7 #11     C6     5   37   37    0     121.204      0.633      0.000      0.000      0.279
 C8   C7 #11     H7    37   37    5    0     120.874      0.303      0.007      0.001      0.250
 H7   C7 #11     C8     5   37   37    0     120.874      0.303      0.000      0.000      0.279
 C7   C8 #12     N9    37   37   38    0     123.538     -2.601      0.007      0.021     -0.424
 N9   C8 #12     C7    38   37   37    0     123.538     -2.601      0.017      0.051     -0.466
 C7   C8 #12     H8    37   37    5    0     121.212      0.641      0.007      0.003      0.250
 H8   C8 #12     C7     5   37   37    0     121.212      0.641      0.003      0.001      0.279
 N9   C8 #12     H8    38   37    5    0     115.250     -0.338      0.017     -0.006      0.389
 H8   C8 #12     N9     5   37   38    0     115.250     -0.338      0.003     -0.001      0.267
 C8   N9 #13     C91   37   38   37    0     117.857      2.451      0.017     -0.035     -0.342
 C91  N9 #13     C8    37   38   37    0     117.857      2.451      0.025     -0.053     -0.342
 S10  C91 #14    C51   15   37   37    0     122.574      1.537      0.000      0.000      0.650
 C51  C91 #14    S10   37   37   15    0     122.574      1.537      0.015      0.015      0.259
 S10  C91 #14    N9    15   37   38    0     114.905     -4.516      0.000      0.000      0.500
 N9   C91 #14    S10   38   37   15    0     114.905     -4.516      0.025     -0.086      0.300
 C51  C91 #14    N9    37   37   38    0     122.521     -3.618      0.015      0.057     -0.424
 N9   C91 #14    C51   38   37   37    0     122.521     -3.618      0.025      0.106     -0.466

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5415


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S10  C101 N1   C41 #7        15 37 38 37         0.000       0.000      0.035
 S10  C101 C41  N1 #3         15 37 37 38         0.000       0.000      0.035
 N1   C101 C41  S10 #1        38 37 37 15         0.000       0.000      0.035
 N1   C2   C3   H2 #15        38 37 37  5         0.000       0.000      0.046
 N1   C2   H2   C3 #5         38 37  5 37         0.000       0.000      0.046
 C3   C2   H2   N1 #3         37 37  5 38         0.000       0.000      0.046
 C2   C3   N4   H3 #16        37 37 38  5         0.000       0.000      0.046
 C2   C3   H3   N4 #6         37 37  5 38         0.000       0.000      0.046
 N4   C3   H3   C2 #4         38 37  5 37         0.000       0.000      0.046
 C101 C41  N4   O5 #8         37 37 38  6         0.000       0.000      0.035
 C101 C41  O5   N4 #6         37 37  6 38         0.000       0.000      0.035
 N4   C41  O5   C101 #2       38 37  6 37         0.000       0.000      0.035
 O5   C51  C6   C91 #14        6 37 37 37         0.000       0.000      0.048
 O5   C51  C91  C6 #10         6 37 37 37         0.000       0.000      0.048
 C6   C51  C91  O5 #8         37 37 37  6         0.000       0.000      0.048
 C51  C6   C7   H6 #17        37 37 37  5         0.000       0.000      0.015
 C51  C6   H6   C7 #11        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C51 #9        37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #18        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37         0.000       0.000      0.015
 C7   C8   N9   H8 #19        37 37 38  5         0.000       0.000      0.046
 C7   C8   H8   N9 #13        37 37  5 38         0.000       0.000      0.046
 N9   C8   H8   C7 #11        38 37  5 37         0.000       0.000      0.046
 S10  C91  C51  N9 #13        15 37 37 38         0.000       0.000      0.035
 S10  C91  N9   C51 #9        15 37 38 37         0.000       0.000      0.035
 C51  C91  N9   S10 #1        37 37 38 15         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S10  C101 #2    N1 #3      C2       15  37  38  37     0    -179.999     0.000   0.000   7.000   0.000
 S10  C101 #2    C41 #7     N4       15  37  37  38     0     179.999     0.000   0.000   7.000   0.000
 S10  C101 #2    C41 #7     O5       15  37  37   6     0       0.006     0.000   0.000   7.000   0.000
 S10  C91 #14    C51 #9     O5       15  37  37   6     0      -0.003     0.000   0.000   7.000   0.000
 S10  C91 #14    C51 #9     C6       15  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 S10  C91 #14    N9 #13     C8       15  37  38  37     0    -180.000     0.000   0.000   7.000   0.000
 C101 S10 #1     C91 #14    C51      37  15  37  37     0       0.001     0.000   0.000   1.300   0.000
 C101 S10 #1     C91 #14    N9       37  15  37  38     0    -179.998     0.000   0.000   1.300   0.000
 C101 N1 #3      C2 #4      C3       37  38  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C101 N1 #3      C2 #4      H2       37  38  37   5     0     179.998     0.000   0.000   7.000   0.000
 C101 C41 #7     N4 #6      C3       37  37  38  37     0       0.003     0.000   0.000   7.000   0.000
 C101 C41 #7     O5 #8      C51      37  37   6  37     0      -0.007     0.000   0.000   3.200   0.000
 N1   C101 #2    S10 #1     C91      38  37  15  37     0    -179.997     0.000   0.000   1.300   0.000
 N1   C101 #2    C41 #7     N4       38  37  37  38     0      -0.007     0.000   0.000   7.000   0.000
 N1   C101 #2    C41 #7     O5       38  37  37   6     0     179.999     0.000   0.000   7.000   0.000
 N1   C2 #4      C3 #5      N4       38  37  37  38     0      -0.001     0.000   0.000   7.000   0.000
 N1   C2 #4      C3 #5      H3       38  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C2   N1 #3      C101 #2    C41      37  38  37  37     0       0.007     0.000   0.000   7.000   0.000
 C2   C3 #5      N4 #6      C41      37  37  38  37     0       0.001     0.000   0.000   7.000   0.000
 C3   N4 #6      C41 #7     O5       37  38  37   6     0     179.997     0.000   0.000   7.000   0.000
 N4   C3 #5      C2 #4      H2       38  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 N4   C41 #7     O5 #8      C51      38  37   6  37     0     179.999     0.000   0.000   3.200   0.000
 C41  C101 #2    S10 #1     C91      37  37  15  37     0      -0.003     0.000   0.000   1.300   0.000
 C41  N4 #6      C3 #5      H3       37  38  37   5     0     179.997     0.000   0.000   7.000   0.000
 C41  O5 #8      C51 #9     C6       37   6  37  37     0    -179.998     0.000   0.000   3.200   0.000
 C41  O5 #8      C51 #9     C91      37   6  37  37     0       0.006     0.000   0.000   3.200   0.000
 O5   C51 #9     C6 #10     C7        6  37  37  37     0    -179.998     0.000   0.000   7.000   0.000
 O5   C51 #9     C6 #10     H6        6  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 O5   C51 #9     C91 #14    N9        6  37  37  38     0     179.996     0.000   0.000   7.000   0.000
 C51  C6 #10     C7 #11     C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C51  C6 #10     C7 #11     H7       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C51  C91 #14    N9 #13     C8       37  37  38  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C51 #9     C91 #14    N9       37  37  37  38     0      -0.001     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     N9       37  37  37  38     0      -0.001     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H8       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C7   C6 #10     C51 #9     C91      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C7   C8 #12     N9 #13     C91      37  37  38  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 N9   C8 #12     C7 #11     H7       38  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C91  C51 #9     C6 #10     H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C91  N9 #13     C8 #12     H8       37  38  37   5     0     179.997     0.000   0.000   7.000   0.000
 H2   C2 #4      C3 #5      H3        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H6   C6 #10     C7 #11     H7        5  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0       0.006     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    82.558    29.409    51.729   -22.320    53.149     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      S10 #1      3.901   -0.060    0.433   -0.494   -2.047  4.286  0.134 
 C3 #5      S10 #1      4.452   -0.127    0.082   -0.208   -2.396  4.286  0.134 
 C3 #5      C101 #2     2.691    5.649    8.004   -2.355    5.983  4.193  0.068 
 N4 #6      S10 #1      4.050   -0.123    0.149   -0.272    7.645  4.110  0.123 
 N4 #6      N1 #3       2.818    1.037    1.931   -0.894   33.377  3.735  0.072 
 C41 #7     C2 #4       2.686    5.730    8.109   -2.379    5.716  4.193  0.068 
 O5 #8      S10 #1      3.183    0.955    2.079   -1.125    2.580  4.057  0.117 
 O5 #8      N1 #3       3.685   -0.073    0.065   -0.138    6.821  3.652  0.073 
 O5 #8      C2 #4       4.052   -0.061    0.043   -0.104   -2.137  3.936  0.063 
 O5 #8      C3 #5       3.506   -0.002    0.264   -0.266   -1.849  3.936  0.063 
 C51 #9     C101 #2     2.886    2.868    4.379   -1.510    2.880  4.193  0.068 
 C51 #9     N1 #3       4.246   -0.058    0.030   -0.088   -3.954  3.995  0.065 
 C51 #9     C3 #5       4.676   -0.050    0.016   -0.066    0.927  4.193  0.068 
 C51 #9     N4 #6       3.555   -0.001    0.279   -0.280   -3.534  3.995  0.065 
 C6 #10     S10 #1      4.048   -0.113    0.275   -0.388    1.851  4.286  0.134 
 C6 #10     C101 #2     4.277   -0.067    0.053   -0.119   -4.737  4.193  0.068 
 C6 #10     N4 #6       4.592   -0.042    0.011   -0.052    6.653  3.995  0.065 
 C6 #10     C41 #7      3.612    0.067    0.425   -0.358   -4.004  4.193  0.068 
 C7 #11     S10 #1      4.510   -0.122    0.069   -0.191    2.217  4.286  0.134 
 C7 #11     C41 #7      4.790   -0.045    0.012   -0.057   -4.039  4.193  0.068 
 C7 #11     O5 #8       3.619   -0.037    0.180   -0.217    1.680  3.936  0.063 
 C8 #12     S10 #1      3.908   -0.064    0.424   -0.488   -2.044  4.286  0.134 
 C8 #12     O5 #8       4.099   -0.059    0.037   -0.096   -2.113  3.936  0.063 
 C8 #12     C51 #9      2.736    4.853    6.974   -2.121    1.180  4.193  0.068 
 N9 #13     C101 #2     3.980   -0.065    0.069   -0.134  -15.767  3.995  0.065 
 N9 #13     C41 #7      4.264   -0.057    0.028   -0.085  -18.732  3.995  0.065 
 N9 #13     O5 #8       3.694   -0.073    0.063   -0.136    6.804  3.652  0.073 
 N9 #13     C6 #10      2.780    2.465    3.823   -1.359    8.184  3.995  0.065 
 C91 #14    N1 #3       3.986   -0.065    0.067   -0.133  -15.743  3.995  0.065 
 C91 #14    N4 #6       4.255   -0.058    0.029   -0.087  -19.682  3.995  0.065 
 C91 #14    C41 #7      2.907    2.656    4.098   -1.442   13.602  4.193  0.068 
 C91 #14    C7 #11      2.748    4.650    6.710   -2.060   -5.494  4.193  0.068 
 H2 #15     C101 #2     3.275    0.022    0.150   -0.128    4.623  3.793  0.025 
 H2 #15     N4 #6       3.375   -0.032    0.042   -0.074   -6.762  3.450  0.032 
 H2 #15     C41 #7      3.770   -0.025    0.027   -0.051    5.118  3.793  0.025 
 H3 #16     C101 #2     3.775   -0.025    0.026   -0.051    5.359  3.793  0.025 
 H3 #16     N1 #3       3.375   -0.032    0.042   -0.074   -6.764  3.450  0.032 
 H3 #16     C41 #7      3.273    0.023    0.151   -0.128    4.413  3.793  0.025 
 H3 #16     H2 #15      2.520    0.035    0.161   -0.126    2.180  2.970  0.022 
 H6 #17     C41 #7      3.906   -0.024    0.017   -0.041    4.942  3.793  0.025 
 H6 #17     O5 #8       2.537    0.434    0.841   -0.407   -2.382  3.325  0.035 
 H6 #17     C8 #12      3.366    0.001    0.108   -0.107    1.750  3.793  0.025 
 H6 #17     C91 #14     3.382   -0.001    0.102   -0.104    4.479  3.793  0.025 
 H7 #18     C51 #9      3.405   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H7 #18     N9 #13      3.381   -0.032    0.041   -0.073   -6.752  3.450  0.032 
 H7 #18     C91 #14     3.832   -0.024    0.022   -0.046    5.280  3.793  0.025 
 H7 #18     H6 #17      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H8 #19     C51 #9      3.821   -0.024    0.022   -0.047    1.062  3.793  0.025 
 H8 #19     C6 #10      3.375    0.000    0.105   -0.105   -1.636  3.793  0.025 
 H8 #19     C91 #14     3.280    0.021    0.147   -0.126    4.616  3.793  0.025 
 H8 #19     H7 #18      2.501    0.044    0.176   -0.132    2.197  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DERZUV

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        55    C2 #2         3    O2 #3         7    N3 #4        10
 C4 #5         1    C5 #6        57    N6 #7         9    C7 #8         3
 O7 #9        35    C8 #10        1    F81 #11      11    F82 #12      11
 F83 #13      11    C9 #14        1    C10 #15       1    N11 #16      55
 C12 #17       1    C13 #18       1    H3 #19       28    H91 #20       5
 H92 #21       5    H93 #22       5    H101 #23      5    H102 #24      5
 H103 #25      5    H121 #26      5    H122 #27      5    H123 #28      5
 H131 #29      5    H132 #30      5    H133 #31      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NCN+   C2 #2       CONN   O2 #3       O=CN   N3 #4       NC=O
 C4 #5       CR     C5 #6       CNN+   N6 #7       N=C    C7 #8       C=N 
 O7 #9       OM2    C8 #10      CR     F81 #11     F      F82 #12     F   
 F83 #13     F      C9 #14      CR     C10 #15     CR     N11 #16     NCN+
 C12 #17     CR     C13 #18     CR     H3 #19      HNCO   H91 #20     HC  
 H92 #21     HC     H93 #22     HC     H101 #23    HC     H102 #24    HC  
 H103 #25    HC     H121 #26    HC     H122 #27    HC     H123 #28    HC  
 H131 #29    HC     H132 #30    HC     H133 #31    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.405    C2 #2      1.011    O2 #3     -0.570    N3 #4     -0.730
 C4 #5      0.405    C5 #6      0.604    N6 #7     -0.280    C7 #8      0.250
 O7 #9     -0.861    C8 #10     1.081    F81 #11   -0.340    F82 #12   -0.340
 F83 #13   -0.340    C9 #14     0.000    C10 #15    0.000    N11 #16   -0.833
 C12 #17    0.489    C13 #18    0.489    H3 #19     0.370    H91 #20    0.000
 H92 #21    0.000    H93 #22    0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H121 #26   0.000    H122 #27   0.000    H123 #28   0.000
 H131 #29   0.000    H132 #30   0.000    H133 #31   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.500    C2 #2      0.000    O2 #3      0.000    N3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    N6 #7      0.000    C7 #8      0.000
 O7 #9     -1.000    C8 #10     0.000    F81 #11    0.000    F82 #12    0.000
 F83 #13    0.000    C9 #14     0.000    C10 #15    0.000    N11 #16    0.500
 C12 #17    0.000    C13 #18    0.000    H3 #19     0.000    H91 #20    0.000
 H92 #21    0.000    H93 #22    0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H121 #26   0.000    H122 #27   0.000    H123 #28   0.000
 H131 #29   0.000    H132 #30   0.000    H133 #31   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     72.73796
 
 Bond Stretching          6.19404
 Angle Bending           16.66051
 Out-of-Plane Bending    -0.59425
 Stretch-Bend            -0.35974
 Bond Torsion
     Rotatable Bonds     11.17961
     Ring Bonds           5.99773
     Total Torsion       17.17734
 Nonbonded
     vdW Repulsion       56.79201
     vdW Attraction     -34.98632
     Net vdW             21.80569
 Electrostatic           11.85438
 
     RMS gradient =  1.90E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         55    3     0      1.426    1.422    0.004     0.005     4.886
 N1 #1      C5 #6         55   57     0      1.344    1.319    0.025     0.313     7.227
 N1 #1      N6 #7         55    9     0      1.423    1.383    0.040     0.412     3.825
 C2 #2      O2 #3          3    7     0      1.215    1.222   -0.007     0.052    12.950
 C2 #2      N3 #4          3   10     0      1.359    1.369   -0.010     0.047     5.829
 N3 #4      C4 #5         10    1     0      1.453    1.436    0.017     0.094     4.664
 N3 #4      H3 #19        10   28     0      1.010    1.015   -0.005     0.010     6.663
 C4 #5      C5 #6          1   57     0      1.530    1.461    0.069     1.383     4.669
 C4 #5      C9 #14         1    1     0      1.530    1.508    0.022     0.144     4.258
 C4 #5      C10 #15        1    1     0      1.525    1.508    0.017     0.084     4.258
 C5 #6      N11 #16       57   55     0      1.354    1.319    0.035     0.589     7.227
 N6 #7      C7 #8          9    3     0      1.317    1.290    0.027     0.504    10.077
 C7 #8      O7 #9          3   35     0      1.261    1.237    0.024     0.422    11.012
 C7 #8      C8 #10         3    1     0      1.576    1.492    0.084     1.795     4.190
 C8 #10     F81 #11        1   11     0      1.365    1.360    0.005     0.013     6.011
 C8 #10     F82 #12        1   11     0      1.370    1.360    0.010     0.040     6.011
 C8 #10     F83 #13        1   11     0      1.363    1.360    0.003     0.003     6.011
 C9 #14     H91 #20        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #14     H92 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #14     H93 #22        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C10 #15    H101 #23       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C10 #15    H102 #24       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H103 #25       1    5     0      1.096    1.093    0.003     0.003     4.766
 N11 #16    C12 #17       55    1     0      1.467    1.454    0.013     0.055     4.646
 N11 #16    C13 #18       55    1     0      1.479    1.454    0.025     0.200     4.646
 C12 #17    H121 #26       1    5     0      1.088    1.093   -0.005     0.009     4.766
 C12 #17    H122 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #17    H123 #28       1    5     0      1.095    1.093    0.002     0.002     4.766
 C13 #18    H131 #29       1    5     0      1.096    1.093    0.003     0.002     4.766
 C13 #18    H132 #30       1    5     0      1.091    1.093   -0.002     0.001     4.766
 C13 #18    H133 #31       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     6.1940


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     3   55   57    0     111.699    123.573    -11.874      3.190      0.953
 C2   N1 #1      N6     3   55    9    0     119.514    121.298     -1.784      0.074      1.053
 C5   N1 #1      N6    57   55    9    0     128.397    126.373      2.024      0.089      1.001
 N1   C2 #2      O2    55    3    7    0     126.060    120.056      6.004      0.953      1.258
 N1   C2 #2      N3    55    3   10    0     105.577    109.590     -4.013      0.467      1.286
 O2   C2 #2      N3     7    3   10    0     128.297    127.152      1.145      0.026      0.907
 C2   N3 #4      C4     3   10    1    0     112.650    119.600     -6.950      0.911      0.821
 C2   N3 #4      H3     3   10   28    0     116.875    120.277     -3.402      0.149      0.575
 C4   N3 #4      H3     1   10   28    0     124.754    120.066      4.688      0.257      0.552
 N3   C4 #5      C5    10    1   57    0     100.251    103.622     -3.371      0.323      1.268
 N3   C4 #5      C9    10    1    1    0     108.407    109.960     -1.553      0.056      1.050
 N3   C4 #5      C10   10    1    1    0     108.046    109.960     -1.914      0.085      1.050
 C5   C4 #5      C9    57    1    1    0     112.219    109.900      2.319      0.117      1.012
 C5   C4 #5      C10   57    1    1    0     114.288    109.900      4.388      0.414      1.012
 C9   C4 #5      C10    1    1    1    0     112.659    109.608      3.051      0.170      0.851
 N1   C5 #6      C4    55   57    1    0     107.487    117.865    -10.378      2.575      1.017
 N1   C5 #6      N11   55   57   55    0     128.030    126.476      1.554      0.045      0.855
 C4   C5 #6      N11    1   57   55    0     124.479    117.865      6.614      0.930      1.017
 N1   N6 #7      C7    55    9    3    0     110.848    106.195      4.653      0.657      1.431
 N6   C7 #8      O7     9    3   35    0     127.988    134.470     -6.482      1.015      1.054
 N6   C7 #8      C8     9    3    1    0     112.126    119.788     -7.662      1.326      0.978
 O7   C7 #8      C8    35    3    1    0     119.836    122.808     -2.972      0.209      1.058
 C7   C8 #10     F81    3    1   11    0     112.337    110.328      2.009      0.104      1.189
 C7   C8 #10     F82    3    1   11    0     110.596    110.328      0.268      0.002      1.189
 C7   C8 #10     F83    3    1   11    0     115.097    110.328      4.769      0.573      1.189
 F81  C8 #10     F82   11    1   11    0     105.645    106.081     -0.436      0.007      1.638
 F81  C8 #10     F83   11    1   11    0     106.334    106.081      0.253      0.002      1.638
 F82  C8 #10     F83   11    1   11    0     106.208    106.081      0.127      0.001      1.638
 C4   C9 #14     H91    1    1    5    0     110.726    110.549      0.177      0.000      0.636
 C4   C9 #14     H92    1    1    5    0     111.427    110.549      0.878      0.011      0.636
 C4   C9 #14     H93    1    1    5    0     112.748    110.549      2.199      0.066      0.636
 H91  C9 #14     H92    5    1    5    0     107.081    108.836     -1.755      0.035      0.516
 H91  C9 #14     H93    5    1    5    0     107.345    108.836     -1.491      0.025      0.516
 H92  C9 #14     H93    5    1    5    0     107.239    108.836     -1.597      0.029      0.516
 C4   C10 #15    H101   1    1    5    0     112.514    110.549      1.965      0.053      0.636
 C4   C10 #15    H102   1    1    5    0     110.915    110.549      0.366      0.002      0.636
 C4   C10 #15    H103   1    1    5    0     111.135    110.549      0.586      0.005      0.636
 H101 C10 #15    H102   5    1    5    0     106.803    108.836     -2.033      0.047      0.516
 H101 C10 #15    H103   5    1    5    0     107.840    108.836     -0.996      0.011      0.516
 H102 C10 #15    H103   5    1    5    0     107.384    108.836     -1.452      0.024      0.516
 C5   N11 #16    C12   57   55    1    0     125.653    120.606      5.047      0.405      0.751
 C5   N11 #16    C13   57   55    1    0     119.393    120.606     -1.213      0.024      0.751
 C12  N11 #16    C13    1   55    1    0     114.944    119.946     -5.002      0.540      0.951
 N11  C12 #17    H121  55    1    5    0     111.564    108.507      3.057      0.173      0.861
 N11  C12 #17    H122  55    1    5    0     109.197    108.507      0.690      0.009      0.861
 N11  C12 #17    H123  55    1    5    0     110.066    108.507      1.559      0.045      0.861
 H121 C12 #17    H122   5    1    5    0     110.525    108.836      1.689      0.032      0.516
 H121 C12 #17    H123   5    1    5    0     106.750    108.836     -2.086      0.050      0.516
 H122 C12 #17    H123   5    1    5    0     108.677    108.836     -0.159      0.000      0.516
 N11  C13 #18    H131  55    1    5    0     109.671    108.507      1.164      0.025      0.861
 N11  C13 #18    H132  55    1    5    0     109.920    108.507      1.413      0.037      0.861
 N11  C13 #18    H133  55    1    5    0     110.595    108.507      2.088      0.081      0.861
 H131 C13 #18    H132   5    1    5    0     108.070    108.836     -0.766      0.007      0.516
 H131 C13 #18    H133   5    1    5    0     106.318    108.836     -2.518      0.073      0.516
 H132 C13 #18    H133   5    1    5    0     112.154    108.836      3.318      0.122      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.6605


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     3   55   57    0     111.699    -11.874      0.004     -0.035      0.300
 C5   N1 #1      C2    57   55    3    0     111.699    -11.874      0.025     -0.225      0.300
 C2   N1 #1      N6     3   55    9    0     119.514     -1.784      0.004     -0.005      0.300
 N6   N1 #1      C2     9   55    3    0     119.514     -1.784      0.040     -0.054      0.300
 C5   N1 #1      N6    57   55    9    0     128.397      2.024      0.025      0.038      0.300
 N6   N1 #1      C5     9   55   57    0     128.397      2.024      0.040      0.061      0.300
 N1   C2 #2      O2    55    3    7    0     126.060      6.004      0.004      0.018      0.300
 O2   C2 #2      N1     7    3   55    0     126.060      6.004     -0.007     -0.034      0.300
 N1   C2 #2      N3    55    3   10    0     105.577     -4.013      0.004     -0.012      0.300
 N3   C2 #2      N1    10    3   55    0     105.577     -4.013     -0.010      0.032      0.300
 O2   C2 #2      N3     7    3   10    0     128.297      1.145     -0.007     -0.016      0.771
 N3   C2 #2      O2    10    3    7    0     128.297      1.145     -0.010     -0.011      0.353
 C2   N3 #4      C4     3   10    1    0     112.650     -6.950     -0.010      0.062      0.340
 C4   N3 #4      C2     1   10    3    0     112.650     -6.950      0.017      0.006     -0.021
 C2   N3 #4      H3     3   10   28    0     116.875     -3.402     -0.010      0.012      0.137
 H3   N3 #4      C2    28   10    3    0     116.875     -3.402     -0.005      0.003      0.066
 C4   N3 #4      H3     1   10   28    0     124.754      4.688      0.017      0.031      0.155
 H3   N3 #4      C4    28   10    1    0     124.754      4.688     -0.005      0.003     -0.051
 N3   C4 #5      C5    10    1   57    0     100.251     -3.371      0.017     -0.043      0.300
 C5   C4 #5      N3    57    1   10    0     100.251     -3.371      0.069     -0.174      0.300
 N3   C4 #5      C9    10    1    1    0     108.407     -1.553      0.017     -0.022      0.338
 C9   C4 #5      N3     1    1   10    0     108.407     -1.553      0.022     -0.016      0.187
 N3   C4 #5      C10   10    1    1    0     108.046     -1.914      0.017     -0.028      0.338
 C10  C4 #5      N3     1    1   10    0     108.046     -1.914      0.017     -0.015      0.187
 C5   C4 #5      C9    57    1    1    0     112.219      2.319      0.069      0.120      0.300
 C9   C4 #5      C5     1    1   57    0     112.219      2.319      0.022      0.039      0.300
 C5   C4 #5      C10   57    1    1    0     114.288      4.388      0.069      0.227      0.300
 C10  C4 #5      C5     1    1   57    0     114.288      4.388      0.017      0.056      0.300
 C9   C4 #5      C10    1    1    1    0     112.659      3.051      0.022      0.035      0.206
 C10  C4 #5      C9     1    1    1    0     112.659      3.051      0.017      0.027      0.206
 N1   C5 #6      C4    55   57    1    0     107.487    -10.378      0.025     -0.197      0.300
 C4   C5 #6      N1     1   57   55    0     107.487    -10.378      0.069     -0.537      0.300
 N1   C5 #6      N11   55   57   55    0     128.030      1.554      0.025      0.012      0.125
 N11  C5 #6      N1    55   57   55    0     128.030      1.554      0.035      0.017      0.125
 C4   C5 #6      N11    1   57   55    0     124.479      6.614      0.069      0.342      0.300
 N11  C5 #6      C4    55   57    1    0     124.479      6.614      0.035      0.174      0.300
 N1   N6 #7      C7    55    9    3    0     110.848      4.653      0.040      0.141      0.300
 C7   N6 #7      N1     3    9   55    0     110.848      4.653      0.027      0.095      0.300
 N6   C7 #8      O7     9    3   35    0     127.988     -6.482      0.027     -0.132      0.300
 O7   C7 #8      N6    35    3    9    0     127.988     -6.482      0.024     -0.115      0.300
 N6   C7 #8      C8     9    3    1    0     112.126     -7.662      0.027     -0.156      0.300
 C8   C7 #8      N6     1    3    9    0     112.126     -7.662      0.084     -0.484      0.300
 O7   C7 #8      C8    35    3    1    0     119.836     -2.972      0.024     -0.053      0.300
 C8   C7 #8      O7     1    3   35    0     119.836     -2.972      0.084     -0.188      0.300
 C7   C8 #10     F81    3    1   11    0     112.337      2.009      0.084      0.127      0.300
 F81  C8 #10     C7    11    1    3    0     112.337      2.009      0.005      0.008      0.300
 C7   C8 #10     F82    3    1   11    0     110.596      0.268      0.084      0.017      0.300
 F82  C8 #10     C7    11    1    3    0     110.596      0.268      0.010      0.002      0.300
 C7   C8 #10     F83    3    1   11    0     115.097      4.769      0.084      0.301      0.300
 F83  C8 #10     C7    11    1    3    0     115.097      4.769      0.003      0.010      0.300
 F81  C8 #10     F82   11    1   11    0     105.645     -0.436      0.005     -0.004      0.586
 F82  C8 #10     F81   11    1   11    0     105.645     -0.436      0.010     -0.006      0.586
 F81  C8 #10     F83   11    1   11    0     106.334      0.253      0.005      0.002      0.586
 F83  C8 #10     F81   11    1   11    0     106.334      0.253      0.003      0.001      0.586
 F82  C8 #10     F83   11    1   11    0     106.208      0.127      0.010      0.002      0.586
 F83  C8 #10     F82   11    1   11    0     106.208      0.127      0.003      0.001      0.586
 C4   C9 #14     H91    1    1    5    0     110.726      0.177      0.022      0.002      0.227
 H91  C9 #14     C4     5    1    1    0     110.726      0.177      0.003      0.000      0.070
 C4   C9 #14     H92    1    1    5    0     111.427      0.878      0.022      0.011      0.227
 H92  C9 #14     C4     5    1    1    0     111.427      0.878      0.003      0.000      0.070
 C4   C9 #14     H93    1    1    5    0     112.748      2.199      0.022      0.028      0.227
 H93  C9 #14     C4     5    1    1    0     112.748      2.199     -0.001     -0.001      0.070
 H91  C9 #14     H92    5    1    5    0     107.081     -1.755      0.003     -0.002      0.115
 H92  C9 #14     H91    5    1    5    0     107.081     -1.755      0.003     -0.001      0.115
 H91  C9 #14     H93    5    1    5    0     107.345     -1.491      0.003     -0.001      0.115
 H93  C9 #14     H91    5    1    5    0     107.345     -1.491     -0.001      0.001      0.115
 H92  C9 #14     H93    5    1    5    0     107.239     -1.597      0.003     -0.001      0.115
 H93  C9 #14     H92    5    1    5    0     107.239     -1.597     -0.001      0.001      0.115
 C4   C10 #15    H101   1    1    5    0     112.514      1.965      0.017      0.019      0.227
 H101 C10 #15    C4     5    1    1    0     112.514      1.965     -0.001      0.000      0.070
 C4   C10 #15    H102   1    1    5    0     110.915      0.366      0.017      0.004      0.227
 H102 C10 #15    C4     5    1    1    0     110.915      0.366      0.004      0.000      0.070
 C4   C10 #15    H103   1    1    5    0     111.135      0.586      0.017      0.006      0.227
 H103 C10 #15    C4     5    1    1    0     111.135      0.586      0.003      0.000      0.070
 H101 C10 #15    H102   5    1    5    0     106.803     -2.033     -0.001      0.000      0.115
 H102 C10 #15    H101   5    1    5    0     106.803     -2.033      0.004     -0.002      0.115
 H101 C10 #15    H103   5    1    5    0     107.840     -0.996     -0.001      0.000      0.115
 H103 C10 #15    H101   5    1    5    0     107.840     -0.996      0.003     -0.001      0.115
 H102 C10 #15    H103   5    1    5    0     107.384     -1.452      0.004     -0.002      0.115
 H103 C10 #15    H102   5    1    5    0     107.384     -1.452      0.003     -0.001      0.115
 C5   N11 #16    C12   57   55    1    0     125.653      5.047      0.035      0.093      0.211
 C12  N11 #16    C5     1   55   57    0     125.653      5.047      0.013      0.027      0.166
 C5   N11 #16    C13   57   55    1    0     119.393     -1.213      0.035     -0.022      0.211
 C13  N11 #16    C5     1   55   57    0     119.393     -1.213      0.025     -0.013      0.166
 C12  N11 #16    C13    1   55    1    0     114.944     -5.002      0.013     -0.049      0.300
 C13  N11 #16    C12    1   55    1    0     114.944     -5.002      0.025     -0.095      0.300
 N11  C12 #17    H121  55    1    5    0     111.564      3.057      0.013      0.040      0.397
 H121 C12 #17    N11    5    1   55    0     111.564      3.057     -0.005     -0.001      0.030
 N11  C12 #17    H122  55    1    5    0     109.197      0.690      0.013      0.009      0.397
 H122 C12 #17    N11    5    1   55    0     109.197      0.690      0.000      0.000      0.030
 N11  C12 #17    H123  55    1    5    0     110.066      1.559      0.013      0.020      0.397
 H123 C12 #17    N11    5    1   55    0     110.066      1.559      0.002      0.000      0.030
 H121 C12 #17    H122   5    1    5    0     110.525      1.689     -0.005     -0.003      0.115
 H122 C12 #17    H121   5    1    5    0     110.525      1.689      0.000      0.000      0.115
 H121 C12 #17    H123   5    1    5    0     106.750     -2.086     -0.005      0.003      0.115
 H123 C12 #17    H121   5    1    5    0     106.750     -2.086      0.002     -0.001      0.115
 H122 C12 #17    H123   5    1    5    0     108.677     -0.159      0.000      0.000      0.115
 H123 C12 #17    H122   5    1    5    0     108.677     -0.159      0.002      0.000      0.115
 N11  C13 #18    H131  55    1    5    0     109.671      1.164      0.025      0.029      0.397
 H131 C13 #18    N11    5    1   55    0     109.671      1.164      0.003      0.000      0.030
 N11  C13 #18    H132  55    1    5    0     109.920      1.413      0.025      0.035      0.397
 H132 C13 #18    N11    5    1   55    0     109.920      1.413     -0.002      0.000      0.030
 N11  C13 #18    H133  55    1    5    0     110.595      2.088      0.025      0.052      0.397
 H133 C13 #18    N11    5    1   55    0     110.595      2.088      0.000      0.000      0.030
 H131 C13 #18    H132   5    1    5    0     108.070     -0.766      0.003     -0.001      0.115
 H132 C13 #18    H131   5    1    5    0     108.070     -0.766     -0.002      0.000      0.115
 H131 C13 #18    H133   5    1    5    0     106.318     -2.518      0.003     -0.002      0.115
 H133 C13 #18    H131   5    1    5    0     106.318     -2.518      0.000      0.000      0.115
 H132 C13 #18    H133   5    1    5    0     112.154      3.318     -0.002     -0.002      0.115
 H133 C13 #18    H132   5    1    5    0     112.154      3.318      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3597


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C5   N6 #7          3 55 57  9         5.720       0.014      0.020
 C2   N1   N6   C5 #6          3 55  9 57        -6.109       0.016      0.020
 C5   N1   N6   C2 #2         57 55  9  3         6.786       0.020      0.020
 N1   C2   O2   N3 #4         55  3  7 10        -2.660       0.018      0.113
 N1   C2   N3   O2 #3         55  3 10  7         2.232       0.012      0.113
 O2   C2   N3   N1 #1          7  3 10 55        -2.740       0.019      0.113
 C2   N3   C4   H3 #19         3 10  1 28       -22.423      -0.220     -0.020
 C2   N3   H3   C4 #5          3 10 28  1        23.244      -0.237     -0.020
 C4   N3   H3   C2 #2          1 10 28  3       -25.370      -0.282     -0.020
 N1   C5   C4   N11 #16       55 57  1 55        -0.542       0.001      0.080
 N1   C5   N11  C4 #5         55 57 55  1         0.656       0.001      0.080
 C4   C5   N11  N1 #1          1 57 55 55        -0.627       0.001      0.080
 N6   C7   O7   C8 #10         9  3 35  1        -2.424       0.017      0.130
 N6   C7   C8   O7 #9          9  3  1 35         2.062       0.012      0.130
 O7   C7   C8   N6 #7         35  3  1  9        -2.202       0.014      0.130
 C5   N11  C12  C13 #18       57 55  1  1         1.056       0.000      0.020
 C5   N11  C13  C12 #17       57 55  1  1        -0.985       0.000      0.020
 C12  N11  C13  C5 #6          1 55  1 57         0.947       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5943


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #4      C4       55   3  10   1     5      12.426     0.278   0.000   6.000   0.000
 N1   C2 #2      N3 #4      H3       55   3  10  28     0     167.109     0.299   0.000   6.000   0.000
 N1   C5 #6      C4 #5      N3       55  57   1  10     5      12.873     0.000   0.000   0.000   0.000
 N1   C5 #6      C4 #5      C9       55  57   1   1     0    -101.993     0.000   0.000   0.000   0.000
 N1   C5 #6      C4 #5      C10      55  57   1   1     0     128.149     0.000   0.000   0.000   0.000
 N1   C5 #6      N11 #16    C12      55  57  55   1     0     174.853     0.096  -0.428  12.044   0.000
 N1   C5 #6      N11 #16    C13      55  57  55   1     0      -3.935    -0.371  -0.428  12.044   0.000
 N1   N6 #7      C7 #8      O7       55   9   3  35     0       2.530     0.031   0.000  16.000   0.000
 N1   N6 #7      C7 #8      C8       55   9   3   1     0     179.914     0.000   0.000  16.000   0.000
 C2   N1 #1      C5 #6      C4        3  55  57   1     5      -6.626     0.064   0.000   4.800   0.000
 C2   N1 #1      C5 #6      N11       3  55  57  55     0     172.686     0.162   0.000  10.000   0.000
 C2   N1 #1      N6 #7      C7        3  55   9   3     0      96.233     4.743   0.000   4.800   0.000
 C2   N3 #4      C4 #5      C5        3  10   1  57     5     -15.578     0.000   0.000   0.000   0.000
 C2   N3 #4      C4 #5      C9        3  10   1   1     0     102.145     1.013  -1.027   0.694   0.948
 C2   N3 #4      C4 #5      C10       3  10   1   1     0    -135.481     0.994  -1.027   0.694   0.948
 O2   C2 #2      N1 #1      C5        7   3  55  57     0     179.640     0.000   0.000   4.800   0.000
 O2   C2 #2      N1 #1      N6        7   3  55   9     0       6.216     0.056   0.000   4.800   0.000
 O2   C2 #2      N3 #4      C4        7   3  10   1     0    -170.418     0.163  -0.319   6.294  -0.147
 O2   C2 #2      N3 #4      H3        7   3  10  28     0     -15.735     1.393   1.435   4.975  -0.454
 N3   C2 #2      N1 #1      C5       10   3  55  57     0      -3.121     0.014   0.000   4.800   0.000
 N3   C2 #2      N1 #1      N6       10   3  55   9     0    -176.545     0.017   0.000   4.800   0.000
 N3   C4 #5      C5 #6      N11      10   1  57  55     0    -166.470     0.000   0.000   0.000   0.000
 N3   C4 #5      C9 #14     H91      10   1   1   5     0      60.181     0.000   0.000   0.000   0.427
 N3   C4 #5      C9 #14     H92      10   1   1   5     0     -58.887     0.000   0.000   0.000   0.427
 N3   C4 #5      C9 #14     H93      10   1   1   5     0    -179.536     0.000   0.000   0.000   0.427
 N3   C4 #5      C10 #15    H101     10   1   1   5     0    -172.333     0.017   0.000   0.000   0.427
 N3   C4 #5      C10 #15    H102     10   1   1   5     0     -52.767     0.015   0.000   0.000   0.427
 N3   C4 #5      C10 #15    H103     10   1   1   5     0      66.617     0.013   0.000   0.000   0.427
 C4   C5 #6      N1 #1      N6        1  57  55   9     0     166.067     0.580   0.000  10.000   0.000
 C4   C5 #6      N11 #16    C12       1  57  55   1     0      -5.943     0.107   0.000  10.000   0.000
 C4   C5 #6      N11 #16    C13       1  57  55   1     0     175.269     0.068   0.000  10.000   0.000
 C5   N1 #1      N6 #7      C7       57  55   9   3     0     -75.963     4.518   0.000   4.800   0.000
 C5   C4 #5      N3 #4      H3       57   1  10  28     0    -167.915     0.029   0.000   0.000   0.300
 C5   C4 #5      C9 #14     H91      57   1   1   5     0     169.969     0.020   0.000   0.000   0.300
 C5   C4 #5      C9 #14     H92      57   1   1   5     0      50.901     0.017   0.000   0.000   0.300
 C5   C4 #5      C9 #14     H93      57   1   1   5     0     -69.747     0.019   0.000   0.000   0.300
 C5   C4 #5      C10 #15    H101     57   1   1   5     0      77.034     0.056   0.000   0.000   0.300
 C5   C4 #5      C10 #15    H102     57   1   1   5     0    -163.400     0.053   0.000   0.000   0.300
 C5   C4 #5      C10 #15    H103     57   1   1   5     0     -44.016     0.050   0.000   0.000   0.300
 C5   N11 #16    C12 #17    H121     57  55   1   5     0     -34.638    -0.054   0.000  -0.058  -0.092
 C5   N11 #16    C12 #17    H122     57  55   1   5     0      87.828    -0.099   0.000  -0.058  -0.092
 C5   N11 #16    C12 #17    H123     57  55   1   5     0    -152.950    -0.051   0.000  -0.058  -0.092
 C5   N11 #16    C13 #18    H131     57  55   1   5     0    -159.667    -0.031   0.000  -0.058  -0.092
 C5   N11 #16    C13 #18    H132     57  55   1   5     0      81.653    -0.083   0.000  -0.058  -0.092
 C5   N11 #16    C13 #18    H133     57  55   1   5     0     -42.725    -0.044   0.000  -0.058  -0.092
 N6   N1 #1      C5 #6      N11       9  55  57  55     0     -14.621     0.637   0.000  10.000   0.000
 N6   C7 #8      C8 #10     F81       9   3   1  11     0      44.941     0.244   0.000   0.400   0.300
 N6   C7 #8      C8 #10     F82       9   3   1  11     0     -72.825     0.398   0.000   0.400   0.300
 N6   C7 #8      C8 #10     F83       9   3   1  11     0     166.824     0.055   0.000   0.400   0.300
 O7   C7 #8      C8 #10     F81      35   3   1  11     0    -137.436     0.425   0.000   0.400   0.300
 O7   C7 #8      C8 #10     F82      35   3   1  11     0     104.798     0.629   0.000   0.400   0.300
 O7   C7 #8      C8 #10     F83      35   3   1  11     0     -15.553     0.282   0.000   0.400   0.300
 C9   C4 #5      N3 #4      H3        1   1  10  28     0     -50.192     0.249   0.552  -0.380   0.326
 C9   C4 #5      C5 #6      N11       1   1  57  55     0      78.664     0.000   0.000   0.000   0.000
 C9   C4 #5      C10 #15    H101      1   1   1   5     0     -52.605     0.126   0.639  -0.630   0.264
 C9   C4 #5      C10 #15    H102      1   1   1   5     0      66.961    -0.080   0.639  -0.630   0.264
 C9   C4 #5      C10 #15    H103      1   1   1   5     0    -173.655     0.001   0.639  -0.630   0.264
 C10  C4 #5      N3 #4      H3        1   1  10  28     0      72.182     0.048   0.552  -0.380   0.326
 C10  C4 #5      C5 #6      N11       1   1  57  55     0     -51.193     0.000   0.000   0.000   0.000
 C10  C4 #5      C9 #14     H91       1   1   1   5     0     -59.339     0.016   0.639  -0.630   0.264
 C10  C4 #5      C9 #14     H92       1   1   1   5     0    -178.407     0.000   0.639  -0.630   0.264
 C10  C4 #5      C9 #14     H93       1   1   1   5     0      60.945    -0.007   0.639  -0.630   0.264
 C12  N11 #16    C13 #18    H131      1  55   1   5     0      21.419     0.000   0.000   0.000   0.000
 C12  N11 #16    C13 #18    H132      1  55   1   5     0     -97.260     0.000   0.000   0.000   0.000
 C12  N11 #16    C13 #18    H133      1  55   1   5     0     138.362     0.000   0.000   0.000   0.000
 C13  N11 #16    C12 #17    H121      1  55   1   5     0     144.197     0.000   0.000   0.000   0.000
 C13  N11 #16    C12 #17    H122      1  55   1   5     0     -93.337     0.000   0.000   0.000   0.000
 C13  N11 #16    C12 #17    H123      1  55   1   5     0      25.885     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =    17.1773


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    44.840    21.806    56.792   -34.986    11.854    11.180

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      O2 #3       3.516   -0.053    0.148   -0.202  -16.128  3.747  0.067 
 C5 #6      O2 #3       3.455   -0.048    0.169   -0.218  -24.458  3.717  0.067 
 N6 #7      O2 #3       2.856    0.625    1.335   -0.710   13.678  3.655  0.072 
 N6 #7      N3 #4       3.563   -0.050    0.185   -0.235   14.093  3.841  0.072 
 N6 #7      C4 #5       3.709   -0.064    0.118   -0.182   -7.515  3.867  0.069 
 C7 #8      C2 #2       3.181    0.417    1.001   -0.584   19.484  3.984  0.068 
 C7 #8      O2 #3       3.508   -0.047    0.166   -0.212  -13.300  3.776  0.066 
 C7 #8      N3 #4       4.208   -0.061    0.030   -0.090  -14.235  3.938  0.070 
 C7 #8      C4 #5       4.214   -0.060    0.030   -0.090    7.887  3.961  0.068 
 C7 #8      C5 #6       3.071    0.608    1.286   -0.678   12.045  3.938  0.068 
 O7 #9      N1 #1       2.622    5.088    7.264   -2.176   32.538  4.049  0.066 
 O7 #9      C2 #2       3.373    0.325    0.871   -0.546  -84.436  4.159  0.070 
 O7 #9      O2 #3       3.847   -0.059    0.101   -0.160   41.824  3.994  0.062 
 O7 #9      N3 #4       4.121   -0.071    0.071   -0.142   50.052  4.122  0.071 
 O7 #9      C4 #5       3.947   -0.063    0.127   -0.190  -28.978  4.141  0.069 
 O7 #9      C5 #6       3.079    1.129    2.038   -0.909  -55.168  4.122  0.069 
 C8 #10     N1 #1       3.691   -0.065    0.105   -0.170  -29.173  3.819  0.068 
 C8 #10     C2 #2       4.569   -0.043    0.010   -0.053   78.570  3.961  0.068 
 F81 #11    N6 #7       2.759    0.431    0.971   -0.540    8.439  3.494  0.058 
 F81 #11    O7 #9       3.498   -0.012    0.167   -0.179   20.550  3.883  0.045 
 F82 #12    N6 #7       2.955    0.106    0.454   -0.348    7.891  3.494  0.058 
 F82 #12    O7 #9       3.281    0.084    0.355   -0.271   21.889  3.883  0.045 
 F83 #13    N6 #7       3.601   -0.056    0.040   -0.096    6.494  3.494  0.058 
 F83 #13    O7 #9       2.802    1.137    1.884   -0.746   25.562  3.883  0.045 
 C9 #14     N1 #1       3.273    0.081    0.453   -0.372    0.000  3.819  0.068 
 C9 #14     C2 #2       3.239    0.268    0.768   -0.500    0.000  3.961  0.068 
 C9 #14     O2 #3       4.272   -0.044    0.012   -0.056    0.000  3.747  0.067 
 C9 #14     C7 #8       4.567   -0.043    0.011   -0.053    0.000  3.961  0.068 
 C9 #14     O7 #9       3.873   -0.054    0.161   -0.215    0.000  4.141  0.069 
 C10 #15    N1 #1       3.512   -0.041    0.195   -0.236    0.000  3.819  0.068 
 C10 #15    C2 #2       3.502    0.010    0.313   -0.303    0.000  3.961  0.068 
 N11 #16    C2 #2       3.608   -0.054    0.152   -0.205  -57.373  3.846  0.068 
 N11 #16    N3 #4       3.594   -0.062    0.140   -0.201   41.584  3.791  0.071 
 N11 #16    N6 #7       3.075    0.249    0.758   -0.509   18.597  3.736  0.072 
 N11 #16    C7 #8       3.504   -0.031    0.217   -0.248  -19.468  3.846  0.068 
 N11 #16    O7 #9       3.532    0.035    0.358   -0.323   66.520  4.049  0.066 
 N11 #16    C9 #14      3.301    0.058    0.411   -0.353    0.000  3.819  0.068 
 N11 #16    C10 #15     3.127    0.263    0.763   -0.500    0.000  3.819  0.068 
 C12 #17    N1 #1       3.779   -0.068    0.078   -0.146  -12.908  3.819  0.068 
 C12 #17    N3 #4       4.419   -0.049    0.014   -0.063  -26.554  3.914  0.070 
 C12 #17    C4 #5       3.078    0.587    1.257   -0.670   15.787  3.938  0.068 
 C12 #17    O7 #9       4.615   -0.051    0.017   -0.068  -30.002  4.141  0.069 
 C12 #17    C9 #14      3.489    0.006    0.304   -0.298    0.000  3.938  0.068 
 C12 #17    C10 #15     3.160    0.381    0.946   -0.565    0.000  3.938  0.068 
 C13 #18    N1 #1       2.918    0.825    1.605   -0.780  -16.652  3.819  0.068 
 C13 #18    C2 #2       4.313   -0.055    0.022   -0.077   37.662  3.961  0.068 
 C13 #18    C4 #5       3.894   -0.068    0.078   -0.146   12.521  3.938  0.068 
 C13 #18    N6 #7       2.863    1.275    2.245   -0.970  -15.625  3.867  0.069 
 C13 #18    C7 #8       3.247    0.256    0.749   -0.493   12.325  3.961  0.068 
 C13 #18    O7 #9       3.632    0.025    0.351   -0.326  -38.007  4.141  0.069 
 C13 #18    C8 #10      4.058   -0.065    0.046   -0.111   42.774  3.938  0.068 
 C13 #18    F82 #12     3.623   -0.052    0.048   -0.100  -15.048  3.604  0.052 
 C13 #18    C10 #15     4.502   -0.044    0.012   -0.056    0.000  3.938  0.068 
 H3 #19     N1 #1       3.153   -0.036    0.035   -0.071  -11.662  3.146  0.036 
 H3 #19     C5 #6       3.270   -0.033    0.031   -0.064   16.758  3.252  0.033 
 H3 #19     C9 #14      2.750    0.073    0.279   -0.206    0.000  3.276  0.033 
 H3 #19     C10 #15     2.883    0.009    0.161   -0.152    0.000  3.276  0.033 
 H91 #20    C2 #2       3.730   -0.027    0.020   -0.046    0.000  3.633  0.027 
 H91 #20    N3 #4       2.683    0.440    0.814   -0.374    0.000  3.563  0.030 
 H91 #20    C5 #6       3.486   -0.028    0.038   -0.066    0.000  3.563  0.029 
 H91 #20    C10 #15     2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H91 #20    H3 #19      2.606   -0.016    0.050   -0.066    0.000  2.792  0.021 
 H92 #21    N1 #1       3.125   -0.018    0.098   -0.116    0.000  3.409  0.033 
 H92 #21    C2 #2       3.097    0.039    0.194   -0.155    0.000  3.633  0.027 
 H92 #21    N3 #4       2.683    0.440    0.814   -0.374    0.000  3.563  0.030 
 H92 #21    C5 #6       2.742    0.315    0.629   -0.314    0.000  3.563  0.029 
 H92 #21    O7 #9       3.073    0.173    0.398   -0.224    0.000  3.879  0.025 
 H92 #21    C10 #15     3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H92 #21    N11 #16     3.570   -0.030    0.018   -0.048    0.000  3.409  0.033 
 H93 #22    N3 #4       3.391   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H93 #22    C5 #6       2.904    0.121    0.338   -0.217    0.000  3.563  0.029 
 H93 #22    C10 #15     2.840    0.209    0.470   -0.261    0.000  3.599  0.028 
 H93 #22    N11 #16     3.214   -0.027    0.069   -0.096    0.000  3.409  0.033 
 H93 #22    C12 #17     2.977    0.088    0.281   -0.193    0.000  3.599  0.028 
 H101 #23   N3 #4       3.379   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H101 #23   C5 #6       2.991    0.063    0.243   -0.179    0.000  3.563  0.029 
 H101 #23   C9 #14      2.774    0.300    0.603   -0.303    0.000  3.599  0.028 
 H101 #23   N11 #16     3.117   -0.017    0.101   -0.118    0.000  3.409  0.033 
 H101 #23   C12 #17     2.640    0.578    0.995   -0.416    0.000  3.599  0.028 
 H101 #23   H91 #20     3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H101 #23   H93 #22     2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H102 #24   C2 #2       3.905   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H102 #24   N3 #4       2.616    0.606    1.044   -0.438    0.000  3.563  0.030 
 H102 #24   C5 #6       3.494   -0.028    0.037   -0.065    0.000  3.563  0.029 
 H102 #24   C9 #14      2.862    0.185    0.433   -0.248    0.000  3.599  0.028 
 H102 #24   H3 #19      2.689   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H102 #24   H91 #20     2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H103 #25   N1 #1       3.521   -0.031    0.022   -0.053    0.000  3.409  0.033 
 H103 #25   C2 #2       3.588   -0.027    0.032   -0.060    0.000  3.633  0.027 
 H103 #25   N3 #4       2.730    0.347    0.681   -0.334    0.000  3.563  0.030 
 H103 #25   C5 #6       2.727    0.340    0.665   -0.325    0.000  3.563  0.029 
 H103 #25   C9 #14      3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H103 #25   N11 #16     3.188   -0.025    0.076   -0.102    0.000  3.409  0.033 
 H103 #25   C12 #17     3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H121 #26   C4 #5       2.825    0.228    0.497   -0.270    0.000  3.599  0.028 
 H121 #26   C5 #6       2.731    0.334    0.656   -0.323    0.000  3.563  0.029 
 H121 #26   C9 #14      2.797    0.265    0.553   -0.288    0.000  3.599  0.028 
 H121 #26   C10 #15     2.955    0.103    0.305   -0.202    0.000  3.599  0.028 
 H121 #26   C13 #18     3.351   -0.021    0.069   -0.090    0.000  3.599  0.028 
 H121 #26   H93 #22     2.061    0.837    1.293   -0.456    0.000  2.970  0.022 
 H121 #26   H101 #23    2.308    0.204    0.425   -0.221    0.000  2.970  0.022 
 H122 #27   C4 #5       3.385   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H122 #27   C5 #6       3.005    0.056    0.230   -0.174    0.000  3.563  0.029 
 H122 #27   C10 #15     2.973    0.090    0.285   -0.194    0.000  3.599  0.028 
 H122 #27   C13 #18     3.005    0.071    0.252   -0.181    0.000  3.599  0.028 
 H122 #27   H101 #23    2.347    0.157    0.355   -0.198    0.000  2.970  0.022 
 H122 #27   H103 #25    2.964   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H123 #28   C5 #6       3.348   -0.023    0.063   -0.086    0.000  3.563  0.029 
 H123 #28   C13 #18     2.541    0.902    1.434   -0.531    0.000  3.599  0.028 
 H131 #29   C5 #6       3.324   -0.022    0.069   -0.090    0.000  3.563  0.029 
 H131 #29   C12 #17     2.522    0.979    1.536   -0.557    0.000  3.599  0.028 
 H131 #29   H122 #27    2.832   -0.019    0.039   -0.059    0.000  2.970  0.022 
 H131 #29   H123 #28    2.255    0.286    0.543   -0.257    0.000  2.970  0.022 
 H132 #30   N1 #1       3.170   -0.024    0.082   -0.105    0.000  3.409  0.033 
 H132 #30   C5 #6       2.902    0.124    0.342   -0.218    0.000  3.563  0.029 
 H132 #30   N6 #7       2.806    0.168    0.425   -0.256    0.000  3.489  0.031 
 H132 #30   C7 #8       2.735    0.408    0.753   -0.345    0.000  3.633  0.027 
 H132 #30   O7 #9       3.020    0.228    0.479   -0.251    0.000  3.879  0.025 
 H132 #30   C8 #10      3.360   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H132 #30   F82 #12     2.872   -0.038    0.064   -0.102    0.000  2.981  0.040 
 H132 #30   C12 #17     3.044    0.051    0.217   -0.167    0.000  3.599  0.028 
 H132 #30   H123 #28    2.885   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H133 #31   N1 #1       2.725    0.198    0.478   -0.280    0.000  3.409  0.033 
 H133 #31   C5 #6       2.656    0.485    0.870   -0.385    0.000  3.563  0.029 
 H133 #31   N6 #7       2.455    1.040    1.644   -0.603    0.000  3.489  0.031 
 H133 #31   C7 #8       3.191    0.009    0.137   -0.128    0.000  3.633  0.027 
 H133 #31   O7 #9       3.908   -0.025    0.023   -0.047    0.000  3.879  0.025 
 H133 #31   C8 #10      3.870   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H133 #31   C12 #17     3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DESWUT

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C2 #2        63    N3 #3        66    C4 #4        64
 C5 #5        63    N6 #6        40    C7 #7         3    O8 #8         7
 O9 #9         6    C10 #10       1    C11 #11       1    H61 #12      28
 H62 #13      28    H101 #14      5    H102 #15      5    H111 #16      5
 H112 #17      5    H113 #18      5    H2 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C2 #2       C5A    N3 #3       N5B    C4 #4       C5B 
 C5 #5       C5A    N6 #6       NC=C   C7 #7       COO    O8 #8       O=CO
 O9 #9       OC=O   C10 #10     CR     C11 #11     CR     H61 #12     HNCC
 H62 #13     HNCC   H101 #14    HC     H102 #15    HC     H111 #16    HC  
 H112 #17    HC     H113 #18    HC     H2 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C2 #2      0.228    N3 #3     -0.565    C4 #4      0.141
 C5 #5      0.124    N6 #6     -0.884    C7 #7      0.806    O8 #8     -0.570
 O9 #9     -0.430    C10 #10    0.280    C11 #11    0.000    H61 #12    0.400
 H62 #13    0.400    H101 #14   0.000    H102 #15   0.000    H111 #16   0.000
 H112 #17   0.000    H113 #18   0.000    H2 #19     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N6 #6      0.000    C7 #7      0.000    O8 #8      0.000
 O9 #9      0.000    C10 #10    0.000    C11 #11    0.000    H61 #12    0.000
 H62 #13    0.000    H101 #14   0.000    H102 #15   0.000    H111 #16   0.000
 H112 #17   0.000    H113 #18   0.000    H2 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.10067
 
 Bond Stretching          1.15735
 Angle Bending            4.45254
 Out-of-Plane Bending    -0.30294
 Stretch-Bend            -0.01885
 Bond Torsion
     Rotatable Bonds     -1.75020
     Ring Bonds           0.01287
     Total Torsion       -1.73733
 Nonbonded
     vdW Repulsion       17.89198
     vdW Attraction     -11.48251
     Net vdW              6.40947
 Electrostatic           31.14042
 
     RMS gradient =  1.72E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         44   63     0      1.709    1.717   -0.008     0.019     3.589
 S1 #1      C5 #5         44   63     0      1.717    1.717    0.000     0.000     3.589
 C2 #2      N3 #3         63   66     0      1.312    1.313   -0.001     0.001     8.326
 C2 #2      H2 #19        63    5     0      1.082    1.080    0.002     0.002     5.531
 N3 #3      C4 #4         66   64     0      1.402    1.369    0.033     0.330     4.456
 C4 #4      C5 #5         64   63     0      1.392    1.377    0.015     0.116     7.118
 C4 #4      C7 #7         64    3     1      1.467    1.431    0.036     0.454     5.288
 C5 #5      N6 #6         63   40     0      1.353    1.348    0.005     0.013     6.733
 N6 #6      H61 #12       40   28     0      1.022    1.018    0.004     0.006     6.576
 N6 #6      H62 #13       40   28     0      1.015    1.018   -0.003     0.003     6.576
 C7 #7      O8 #8          3    7     0      1.229    1.222    0.007     0.042    12.950
 C7 #7      O9 #9          3    6     0      1.367    1.355    0.012     0.061     5.801
 O9 #9      C10 #10        6    1     0      1.433    1.418    0.015     0.078     5.047
 C10 #10    C11 #11        1    1     0      1.517    1.508    0.009     0.025     4.258
 C10 #10    H101 #14       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H102 #15       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #11    H111 #16       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H112 #17       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H113 #18       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.1574


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5    63   44   63    0      89.884     88.495      1.389      0.082      1.962
 S1   C2 #2      N3    44   63   66    0     116.267    114.516      1.751      0.057      0.854
 S1   C2 #2      H2    44   63    5    0     121.542    126.141     -4.599      0.188      0.393
 N3   C2 #2      H2    66   63    5    0     122.191    125.134     -2.943      0.125      0.643
 C2   N3 #3      C4    63   66   64    0     109.709    103.779      5.930      0.891      1.206
 N3   C4 #4      C5    66   64   63    0     114.394    111.621      2.773      0.172      1.038
 N3   C4 #4      C7    66   64    3    1     121.645    121.821     -0.176      0.001      0.949
 C5   C4 #4      C7    63   64    3    1     123.959    124.890     -0.931      0.016      0.828
 S1   C5 #5      C4    44   63   64    0     109.741    108.480      1.261      0.029      0.853
 S1   C5 #5      N6    44   63   40    0     120.701    125.881     -5.180      0.575      0.943
 C4   C5 #5      N6    64   63   40    0     129.558    130.865     -1.307      0.032      0.845
 C5   N6 #6      H61   63   40   28    0     119.235    116.188      3.047      0.133      0.670
 C5   N6 #6      H62   63   40   28    0     119.817    116.188      3.629      0.189      0.670
 H61  N6 #6      H62   28   40   28    0     114.211    109.160      5.051      0.302      0.560
 C4   C7 #7      O8    64    3    7    1     123.665    124.133     -0.468      0.005      1.071
 C4   C7 #7      O9    64    3    6    1     112.417    111.993      0.424      0.005      1.267
 O8   C7 #7      O9     7    3    6    0     123.917    124.425     -0.508      0.007      1.155
 C7   O9 #9      C10    3    6    1    0     116.189    108.055      8.134      1.263      0.923
 O9   C10 #10    C11    6    1    1    0     110.224    108.133      2.091      0.094      0.992
 O9   C10 #10    H101   6    1    5    0     106.993    108.577     -1.584      0.043      0.781
 O9   C10 #10    H102   6    1    5    0     111.385    108.577      2.808      0.132      0.781
 C11  C10 #10    H101   1    1    5    0     109.579    110.549     -0.970      0.013      0.636
 C11  C10 #10    H102   1    1    5    0     111.500    110.549      0.951      0.013      0.636
 H101 C10 #10    H102   5    1    5    0     106.993    108.836     -1.843      0.039      0.516
 C10  C11 #11    H111   1    1    5    0     110.549    110.549      0.000      0.000      0.636
 C10  C11 #11    H112   1    1    5    0     111.062    110.549      0.513      0.004      0.636
 C10  C11 #11    H113   1    1    5    0     110.769    110.549      0.220      0.001      0.636
 H111 C11 #11    H112   5    1    5    0     106.903    108.836     -1.933      0.043      0.516
 H111 C11 #11    H113   5    1    5    0     108.830    108.836     -0.006      0.000      0.516
 H112 C11 #11    H113   5    1    5    0     108.612    108.836     -0.224      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.4525


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5    63   44   63    0      89.884      1.389     -0.008     -0.017      0.591
 C5   S1 #1      C2    63   44   63    0      89.884      1.389      0.000      0.000      0.591
 S1   C2 #2      N3    44   63   66    0     116.267      1.751     -0.008     -0.020      0.542
 N3   C2 #2      S1    66   63   44    0     116.267      1.751     -0.001     -0.001      0.365
 S1   C2 #2      H2    44   63    5    0     121.542     -4.599     -0.008      0.043      0.446
 H2   C2 #2      S1     5   63   44    0     121.542     -4.599      0.002      0.000     -0.015
 N3   C2 #2      H2    66   63    5    0     122.191     -2.943     -0.001      0.003      0.464
 H2   C2 #2      N3     5   63   66    0     122.191     -2.943      0.002     -0.002      0.110
 C2   N3 #3      C4    63   66   64    0     109.709      5.930     -0.001     -0.003      0.213
 C4   N3 #3      C2    64   66   63    0     109.709      5.930      0.033     -0.085     -0.173
 N3   C4 #4      C5    66   64   63    0     114.394      2.773      0.033      0.018      0.078
 C5   C4 #4      N3    63   64   66    0     114.394      2.773      0.015      0.018      0.171
 N3   C4 #4      C7    66   64    3    1     121.645     -0.176      0.033     -0.004      0.300
 C7   C4 #4      N3     3   64   66    1     121.645     -0.176      0.036     -0.005      0.300
 C5   C4 #4      C7    63   64    3    1     123.959     -0.931      0.015     -0.011      0.300
 C7   C4 #4      C5     3   64   63    1     123.959     -0.931      0.036     -0.025      0.300
 S1   C5 #5      C4    44   63   64    0     109.741      1.261      0.000      0.000      0.581
 C4   C5 #5      S1    64   63   44    0     109.741      1.261      0.015      0.021      0.426
 S1   C5 #5      N6    44   63   40    0     120.701     -5.180      0.000     -0.001      0.500
 N6   C5 #5      S1    40   63   44    0     120.701     -5.180      0.005     -0.020      0.300
 C4   C5 #5      N6    64   63   40    0     129.558     -1.307      0.015     -0.015      0.300
 N6   C5 #5      C4    40   63   64    0     129.558     -1.307      0.005     -0.005      0.300
 C5   N6 #6      H61   63   40   28    0     119.235      3.047      0.005      0.012      0.300
 H61  N6 #6      C5    28   40   63    0     119.235      3.047      0.004      0.003      0.100
 C5   N6 #6      H62   63   40   28    0     119.817      3.629      0.005      0.014      0.300
 H62  N6 #6      C5    28   40   63    0     119.817      3.629     -0.003     -0.002      0.100
 H61  N6 #6      H62   28   40   28    0     114.211      5.051      0.004      0.004      0.094
 H62  N6 #6      H61   28   40   28    0     114.211      5.051     -0.003     -0.003      0.094
 C4   C7 #7      O8    64    3    7    2     123.665     -0.468      0.036     -0.013      0.300
 O8   C7 #7      C4     7    3   64    2     123.665     -0.468      0.007     -0.002      0.300
 C4   C7 #7      O9    64    3    6    2     112.417      0.424      0.036      0.011      0.300
 O9   C7 #7      C4     6    3   64    2     112.417      0.424      0.012      0.004      0.300
 O8   C7 #7      O9     7    3    6    0     123.917     -0.508      0.007     -0.005      0.578
 O9   C7 #7      O8     6    3    7    0     123.917     -0.508      0.012     -0.008      0.494
 C7   O9 #9      C10    3    6    1    0     116.189      8.134      0.012      0.063      0.252
 C10  O9 #9      C7     1    6    3    0     116.189      8.134      0.015     -0.046     -0.153
 O9   C10 #10    C11    6    1    1    0     110.224      2.091      0.015      0.033      0.417
 C11  C10 #10    O9     1    1    6    0     110.224      2.091      0.009      0.008      0.173
 O9   C10 #10    H101   6    1    5    0     106.993     -1.584      0.015     -0.026      0.436
 H101 C10 #10    O9     5    1    6    0     106.993     -1.584      0.002      0.000      0.013
 O9   C10 #10    H102   6    1    5    0     111.385      2.808      0.015      0.046      0.436
 H102 C10 #10    O9     5    1    6    0     111.385      2.808      0.003      0.000      0.013
 C11  C10 #10    H101   1    1    5    0     109.579     -0.970      0.009     -0.005      0.227
 H101 C10 #10    C11    5    1    1    0     109.579     -0.970      0.002      0.000      0.070
 C11  C10 #10    H102   1    1    5    0     111.500      0.951      0.009      0.005      0.227
 H102 C10 #10    C11    5    1    1    0     111.500      0.951      0.003      0.001      0.070
 H101 C10 #10    H102   5    1    5    0     106.993     -1.843      0.002     -0.001      0.115
 H102 C10 #10    H101   5    1    5    0     106.993     -1.843      0.003     -0.002      0.115
 C10  C11 #11    H111   1    1    5    0     110.549      0.000      0.009      0.000      0.227
 H111 C11 #11    C10    5    1    1    0     110.549      0.000      0.002      0.000      0.070
 C10  C11 #11    H112   1    1    5    0     111.062      0.513      0.009      0.003      0.227
 H112 C11 #11    C10    5    1    1    0     111.062      0.513      0.002      0.000      0.070
 C10  C11 #11    H113   1    1    5    0     110.769      0.220      0.009      0.001      0.227
 H113 C11 #11    C10    5    1    1    0     110.769      0.220      0.001      0.000      0.070
 H111 C11 #11    H112   5    1    5    0     106.903     -1.933      0.002     -0.001      0.115
 H112 C11 #11    H111   5    1    5    0     106.903     -1.933      0.002     -0.001      0.115
 H111 C11 #11    H113   5    1    5    0     108.830     -0.006      0.002      0.000      0.115
 H113 C11 #11    H111   5    1    5    0     108.830     -0.006      0.001      0.000      0.115
 H112 C11 #11    H113   5    1    5    0     108.612     -0.224      0.002      0.000      0.115
 H113 C11 #11    H112   5    1    5    0     108.612     -0.224      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0189


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   N3   H2 #19        44 63 66  5         0.140       0.000      0.055
 S1   C2   H2   N3 #3         44 63  5 66        -0.147       0.000      0.055
 N3   C2   H2   S1 #1         66 63  5 44         0.148       0.000      0.055
 N3   C4   C5   C7 #7         66 64 63  3         0.395       0.000      0.040
 N3   C4   C7   C5 #5         66 64  3 63        -0.422       0.000      0.040
 C5   C4   C7   N3 #3         63 64  3 66         0.433       0.000      0.040
 S1   C5   C4   N6 #6         44 63 64 40         0.164       0.000      0.050
 S1   C5   N6   C4 #4         44 63 40 64        -0.179       0.000      0.050
 C4   C5   N6   S1 #1         64 63 40 44         0.200       0.000      0.050
 C5   N6   H61  H62 #13       63 40 28 28       -26.052      -0.104     -0.007
 C5   N6   H62  H61 #12       63 40 28 28        26.214      -0.105     -0.007
 H61  N6   H62  C5 #5         28 40 28 63       -24.848      -0.095     -0.007
 C4   C7   O8   O9 #9         64  3  7  6         0.313       0.000      0.127
 C4   C7   O9   O8 #8         64  3  6  7        -0.282       0.000      0.127
 O8   C7   O9   C4 #4          7  3  6 64         0.314       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3029


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      N3 #3      C4       44  63  66  64     0       0.283     0.000   0.000   7.000   0.000
 S1   C5 #5      C4 #4      N3       44  63  64  66     0      -0.612     0.001   0.000   7.000   0.000
 S1   C5 #5      C4 #4      C7       44  63  64   3     0     178.912     0.003   0.000   7.000   0.000
 S1   C5 #5      N6 #6      H61      44  63  40  28     0    -167.083     0.180   0.000   3.600   0.000
 S1   C5 #5      N6 #6      H62      44  63  40  28     0     -17.495     0.325   0.000   3.600   0.000
 C2   S1 #1      C5 #5      C4       63  44  63  64     0       0.622     0.001   0.000   7.000   0.000
 C2   S1 #1      C5 #5      N6       63  44  63  40     0    -179.188     0.001   0.000   7.000   0.000
 C2   N3 #3      C4 #4      C5       63  66  64  63     0       0.225     0.000   0.000   7.000   0.000
 C2   N3 #3      C4 #4      C7       63  66  64   3     0    -179.311     0.001   0.000   7.000   0.000
 N3   C2 #2      S1 #1      C5       66  63  44  63     0      -0.544     0.001   0.000   7.000   0.000
 N3   C4 #4      C5 #5      N6       66  64  63  40     0     179.175     0.001   0.000   7.000   0.000
 N3   C4 #4      C7 #7      O8       66  64   3   7     1     175.191     0.018   0.000   2.500   0.000
 N3   C4 #4      C7 #7      O9       66  64   3   6     1      -4.471     0.015   0.000   2.500   0.000
 C4   N3 #3      C2 #2      H2       64  66  63   5     0    -179.882     0.000   0.000   7.000   0.000
 C4   C5 #5      N6 #6      H61      64  63  40  28     0      13.149     0.186   0.000   3.600   0.000
 C4   C5 #5      N6 #6      H62      64  63  40  28     0     162.738     0.317   0.000   3.600   0.000
 C4   C7 #7      O9 #9      C10      64   3   6   1     2     179.654     0.000   0.000   5.500   0.000
 C5   S1 #1      C2 #2      H2       63  44  63   5     0     179.620     0.000   0.000   7.000   0.000
 C5   C4 #4      C7 #7      O8       63  64   3   7     1      -4.300     0.014   0.000   2.500   0.000
 C5   C4 #4      C7 #7      O9       63  64   3   6     1     176.038     0.012   0.000   2.500   0.000
 N6   C5 #5      C4 #4      C7       40  63  64   3     0      -1.300     0.004   0.000   7.000   0.000
 C7   O9 #9      C10 #10    C11       3   6   1   1     0      86.320    -0.162  -0.547   0.000   0.320
 C7   O9 #9      C10 #10    H101      3   6   1   5     0    -154.601    -0.088   0.572   0.000  -0.304
 C7   O9 #9      C10 #10    H102      3   6   1   5     0     -37.994     0.421   0.572   0.000  -0.304
 O8   C7 #7      O9 #9      C10       7   3   6   1     0      -0.006    -0.253   0.682   7.184  -0.935
 O9   C10 #10    C11 #11    H111      6   1   1   5     0      55.931     0.229  -0.654   1.072   0.279
 O9   C10 #10    C11 #11    H112      6   1   1   5     0     -62.566     0.368  -0.654   1.072   0.279
 O9   C10 #10    C11 #11    H113      6   1   1   5     0     176.649     0.005  -0.654   1.072   0.279
 H101 C10 #10    C11 #11    H111      5   1   1   5     0     -61.560    -0.862   0.284  -1.386   0.314
 H101 C10 #10    C11 #11    H112      5   1   1   5     0     179.944     0.000   0.284  -1.386   0.314
 H101 C10 #10    C11 #11    H113      5   1   1   5     0      59.158    -0.807   0.284  -1.386   0.314
 H102 C10 #10    C11 #11    H111      5   1   1   5     0    -179.822     0.000   0.284  -1.386   0.314
 H102 C10 #10    C11 #11    H112      5   1   1   5     0      61.682    -0.864   0.284  -1.386   0.314
 H102 C10 #10    C11 #11    H113      5   1   1   5     0     -59.103    -0.805   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.7373


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    35.800     6.409    17.892   -11.483    31.140    -1.750

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N6 #6      C2 #2       3.746   -0.044    0.184   -0.228  -13.230  4.055  0.068 
 N6 #6      N3 #3       3.662   -0.069    0.101   -0.169   33.528  3.767  0.070 
 C7 #7      S1 #1       3.977   -0.112    0.256   -0.368   -3.988  4.198  0.129 
 C7 #7      C2 #2       3.606    0.017    0.323   -0.306   12.524  4.095  0.067 
 C7 #7      N6 #6       3.078    0.604    1.292   -0.688  -56.722  3.938  0.070 
 O8 #8      S1 #1       4.599   -0.075    0.021   -0.096    3.257  4.040  0.113 
 O8 #8      N3 #3       3.636   -0.072    0.056   -0.128   21.773  3.559  0.074 
 O8 #8      C5 #5       2.930    0.979    1.775   -0.796   -5.907  3.916  0.061 
 O8 #8      N6 #6       2.920    0.562    1.231   -0.670   56.347  3.717  0.070 
 O9 #9      S1 #1       4.860   -0.060    0.011   -0.071    2.327  4.057  0.117 
 O9 #9      C2 #2       4.023   -0.061    0.047   -0.109   -7.996  3.936  0.063 
 O9 #9      N3 #3       2.726    0.974    1.853   -0.879   21.805  3.590  0.074 
 O9 #9      C5 #5       3.673   -0.047    0.149   -0.197   -3.567  3.936  0.063 
 C10 #10    N3 #3       4.158   -0.053    0.021   -0.074  -12.491  3.795  0.067 
 C10 #10    C4 #4       3.678   -0.020    0.239   -0.260    2.641  4.075  0.067 
 C10 #10    O8 #8       2.698    1.710    2.822   -1.111  -14.463  3.747  0.067 
 C11 #11    C4 #4       4.395   -0.056    0.025   -0.081    0.000  4.075  0.067 
 C11 #11    C7 #7       3.141    0.468    1.079   -0.611    0.000  3.961  0.068 
 C11 #11    O8 #8       3.265    0.038    0.365   -0.326    0.000  3.747  0.067 
 H61 #12    C4 #4       2.754    0.152    0.399   -0.247    5.016  3.403  0.031 
 H61 #12    C7 #7       2.833    0.036    0.213   -0.177   37.139  3.299  0.033 
 H61 #12    O8 #8       2.288   -0.015    0.044   -0.058  -32.390  2.443  0.019 
 H62 #13    S1 #1       2.820   -0.030    0.026   -0.056   -2.777  2.793  0.030 
 H62 #13    C4 #4       3.357   -0.031    0.037   -0.068    4.129  3.403  0.031 
 H101 #14   C7 #7       3.236   -0.001    0.116   -0.117    0.000  3.633  0.027 
 H102 #15   C4 #4       3.962   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H102 #15   C7 #7       2.551    0.940    1.478   -0.539    0.000  3.633  0.027 
 H102 #15   O8 #8       2.436    0.640    1.136   -0.496    0.000  3.280  0.036 
 H111 #16   C7 #7       3.545   -0.027    0.038   -0.064    0.000  3.633  0.027 
 H111 #16   O9 #9       2.657    0.214    0.516   -0.303    0.000  3.325  0.035 
 H111 #16   H101 #14    2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H111 #16   H102 #15    3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H112 #17   C7 #7       2.951    0.124    0.336   -0.212    0.000  3.633  0.027 
 H112 #17   O8 #8       2.806    0.046    0.245   -0.200    0.000  3.280  0.036 
 H112 #17   O9 #9       2.715    0.143    0.406   -0.263    0.000  3.325  0.035 
 H112 #17   H101 #14    3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H112 #17   H102 #15    2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H113 #18   O9 #9       3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H113 #18   H101 #14    2.488    0.050    0.187   -0.136    0.000  2.970  0.022 
 H113 #18   H102 #15    2.517    0.037    0.163   -0.127    0.000  2.970  0.022 
 H2 #19     C4 #4       3.252    0.029    0.163   -0.134    1.597  3.793  0.025 
 H2 #19     C5 #5       3.482   -0.014    0.072   -0.086    1.312  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DESYOP
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N11 #1       42    N21 #2       40    C11 #3        4    C21 #4        2
 C31 #5        2    H211 #6      28    H221 #7      28    H311 #8       5
 H321 #9       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N11 #1      NSP    N21 #2      NC=C   C11 #3      CSP    C21 #4      C=C 
 C31 #5      C=C    H211 #6     HNCC   H221 #7     HNCC   H311 #8     HC  
 H321 #9     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N11 #1    -0.557    N21 #2    -0.900    C11 #3     0.492    C21 #4     0.165
 C31 #5    -0.300    H211 #6    0.400    H221 #7    0.400    H311 #8    0.150
 H321 #9    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N11 #1     0.000    N21 #2     0.000    C11 #3     0.000    C21 #4     0.000
 C31 #5     0.000    H211 #6    0.000    H221 #7    0.000    H311 #8    0.000
 H321 #9    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.36673
 
 Bond Stretching          0.26859
 Angle Bending            0.66134
 Out-of-Plane Bending    -0.88116
 Stretch-Bend             0.02397
 Bond Torsion
     Rotatable Bonds      1.97969
     Ring Bonds           0.00000
     Total Torsion        1.97969
 Nonbonded
     vdW Repulsion        5.21330
     vdW Attraction      -2.94814
     Net vdW              2.26516
 Electrostatic           22.04913
 
     RMS gradient =  1.63E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N11 #1     C11 #3        42    4     0      1.161    1.160    0.001     0.001    16.582
 N21 #2     C21 #4        40    2     0      1.380    1.370    0.010     0.043     6.110
 N21 #2     H211 #6       40   28     0      1.019    1.018    0.001     0.001     6.576
 N21 #2     H221 #7       40   28     0      1.016    1.018   -0.002     0.001     6.576
 C11 #3     C21 #4         4    2     1      1.437    1.415    0.022     0.196     5.657
 C21 #4     C31 #5         2    2     0      1.339    1.333    0.006     0.021     9.505
 C31 #5     H311 #8        2    5     0      1.084    1.083    0.001     0.001     5.170
 C31 #5     H321 #9        2    5     0      1.087    1.083    0.004     0.005     5.170

      TOTAL BOND STRAIN ENERGY =     0.2686


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C21  N21 #2     H211   2   40   28    0     113.733    111.053      2.680      0.119      0.767
 C21  N21 #2     H221   2   40   28    0     113.808    111.053      2.755      0.125      0.767
 H211 N21 #2     H221  28   40   28    0     112.570    109.160      3.410      0.139      0.560
 N11  C11 #3     C21   42    4    2    1     178.675    180.000     -1.325      0.018      0.474
 N21  C21 #4     C11   40    2    4    1     115.681    114.355      1.326      0.041      1.083
 N21  C21 #4     C31   40    2    2    0     123.820    126.830     -3.010      0.157      0.773
 C11  C21 #4     C31    4    2    2    1     120.497    121.053     -0.556      0.006      0.902
 C21  C31 #5     H311   2    2    5    0     121.454    121.004      0.450      0.002      0.535
 C21  C31 #5     H321   2    2    5    0     121.507    121.004      0.503      0.003      0.535
 H311 C31 #5     H321   5    2    5    0     117.033    119.523     -2.490      0.050      0.365

     TOTAL ANGLE STRAIN ENERGY =     0.6613


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C21  N21 #2     H211   2   40   28    0     113.733      2.680      0.010      0.023      0.342
 H211 N21 #2     C21   28   40    2    0     113.733      2.680      0.001      0.001      0.156
 C21  N21 #2     H221   2   40   28    0     113.808      2.755      0.010      0.024      0.342
 H221 N21 #2     C21   28   40    2    0     113.808      2.755     -0.002     -0.002      0.156
 H211 N21 #2     H221  28   40   28    0     112.570      3.410      0.001      0.001      0.094
 H221 N21 #2     H211  28   40   28    0     112.570      3.410     -0.002     -0.001      0.094
 N21  C21 #4     C11   40    2    4    1     115.681      1.326      0.010      0.010      0.300
 C11  C21 #4     N21    4    2   40    1     115.681      1.326      0.022      0.022      0.300
 N21  C21 #4     C31   40    2    2    0     123.820     -3.010      0.010     -0.029      0.390
 C31  C21 #4     N21    2    2   40    0     123.820     -3.010      0.006     -0.012      0.289
 C11  C21 #4     C31    4    2    2    2     120.497     -0.556      0.022     -0.009      0.300
 C31  C21 #4     C11    2    2    4    2     120.497     -0.556      0.006     -0.002      0.300
 C21  C31 #5     H311   2    2    5    0     121.454      0.450      0.006      0.001      0.207
 H311 C31 #5     C21    5    2    2    0     121.454      0.450      0.001      0.000      0.157
 C21  C31 #5     H321   2    2    5    0     121.507      0.503      0.006      0.001      0.207
 H321 C31 #5     C21    5    2    2    0     121.507      0.503      0.004      0.001      0.157
 H311 C31 #5     H321   5    2    5    0     117.033     -2.490      0.001     -0.001      0.140
 H321 C31 #5     H311   5    2    5    0     117.033     -2.490      0.004     -0.003      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0240


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C21  N21  H211 H221 #7        2 40 28 28        43.908      -0.296     -0.007
 C21  N21  H221 H211 #6        2 40 28 28       -43.939      -0.296     -0.007
 H211 N21  H221 C21 #4        28 40 28  2        43.433      -0.289     -0.007
 N21  C21  C11  C31 #5        40  2  4  2        -0.378       0.000      0.020
 N21  C21  C31  C11 #3        40  2  2  4         0.410       0.000      0.020
 C11  C21  C31  N21 #2         4  2  2 40        -0.395       0.000      0.020
 C21  C31  H311 H321 #9        2  2  5  5        -0.770       0.000      0.006
 C21  C31  H321 H311 #8        2  2  5  5         0.770       0.000      0.006
 H311 C31  H321 C21 #4         5  2  5  2        -0.737       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8812


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N21  C21 #4     C31 #5     H311     40   2   2   5     0       0.934     0.003   0.000  12.000   0.000
 N21  C21 #4     C31 #5     H321     40   2   2   5     0    -179.970     0.000   0.000  12.000   0.000
 C11  C21 #4     N21 #2     H211      4   2  40  28     2     -26.836     0.734   0.000   3.600   0.000
 C11  C21 #4     N21 #2     H221      4   2  40  28     2    -157.548     0.525   0.000   3.600   0.000
 C11  C21 #4     C31 #5     H311      4   2   2   5     0    -179.542     0.001   0.000  12.000   0.000
 C11  C21 #4     C31 #5     H321      4   2   2   5     0      -0.445     0.001   0.000  12.000   0.000
 C31  C21 #4     N21 #2     H211      2   2  40  28     0     152.709     0.562   0.000   3.756  -0.530
 C31  C21 #4     N21 #2     H221      2   2  40  28     0      21.997     0.154   0.000   3.756  -0.530

   TOTAL TORSION STRAIN ENERGY =     1.9797


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    26.294     2.265     5.213    -2.948    22.049     1.980

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N21 #2     N11 #1      3.424    0.019    0.350   -0.331   35.943  3.890  0.072 
 C31 #5     N11 #1      3.479    0.078    0.445   -0.368   11.794  4.055  0.068 
 H211 #6    C11 #3      2.493    0.617    1.073   -0.456   19.278  3.384  0.032 
 H211 #6    C31 #5      3.222   -0.027    0.063   -0.090   -9.135  3.403  0.031 
 H221 #7    C11 #3      3.255   -0.030    0.052   -0.081   14.835  3.384  0.032 
 H221 #7    C31 #5      2.571    0.442    0.827   -0.385  -11.402  3.403  0.031 
 H311 #8    N21 #2      2.682    0.442    0.816   -0.374  -12.308  3.563  0.030 
 H311 #8    C11 #3      3.409   -0.009    0.086   -0.096    5.315  3.763  0.025 
 H311 #8    H221 #7     2.448    0.008    0.108   -0.100    7.977  2.792  0.021 
 H321 #9    N11 #1      3.491   -0.029    0.039   -0.068   -7.837  3.563  0.030 
 H321 #9    N21 #2      3.384   -0.026    0.057   -0.083   -9.792  3.563  0.030 
 H321 #9    C11 #3      2.654    0.816    1.293   -0.478    6.798  3.763  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEWHOC

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           6
       PI PAIR ON O OR S           7
 SUBRING  2 has  4 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    N2 #2         9    O1 #3         6    O2 #4         7
 O3 #5         7    O4 #6         6    O5 #7         6    C1 #8         3
 C2 #9         3    C3 #10        3    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14        1    C8 #15       37    C9 #16       37
 C10 #17      37    C11 #18       1    C12 #19       1    H1 #20       24
 H5 #21        5    H71 #22       5    H72 #23       5    H9 #24        5
 H111 #25      5    H112 #26      5    H121 #27      5    H122 #28      5
 H123 #29      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=C   N2 #2       N=C    O1 #3       OC=O   O2 #4       O=CO
 O3 #5       O=CR   O4 #6       OC=C   O5 #7       OC=C   C1 #8       COO 
 C2 #9       C=N    C3 #10      C=OR   C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CR     C8 #15      CB     C9 #16      CB  
 C10 #17     CB     C11 #18     CR     C12 #19     CR     H1 #20      HOCO
 H5 #21      HC     H71 #22     HC     H72 #23     HC     H9 #24      HC  
 H111 #25    HC     H112 #26    HC     H121 #27    HC     H122 #28    HC  
 H123 #29    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.427    N2 #2     -0.492    O1 #3     -0.650    O2 #4     -0.570
 O3 #5     -0.570    O4 #6     -0.363    O5 #7     -0.363    C1 #8      0.720
 C2 #9      0.450    C3 #10     0.484    C4 #11     0.086    C5 #12    -0.150
 C6 #13     0.083    C7 #14     0.560    C8 #15     0.083    C9 #16    -0.150
 C10 #17    0.100    C11 #18    0.369    C12 #19    0.000    H1 #20     0.500
 H5 #21     0.150    H71 #22    0.000    H72 #23    0.000    H9 #24     0.150
 H111 #25   0.000    H112 #26   0.000    H121 #27   0.000    H122 #28   0.000
 H123 #29   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    O5 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    H1 #20     0.000
 H5 #21     0.000    H71 #22    0.000    H72 #23    0.000    H9 #24     0.000
 H111 #25   0.000    H112 #26   0.000    H121 #27   0.000    H122 #28   0.000
 H123 #29   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     87.84014
 
 Bond Stretching          3.21801
 Angle Bending           20.66167
 Out-of-Plane Bending    -0.01241
 Stretch-Bend             0.83103
 Bond Torsion
     Rotatable Bonds     -0.85905
     Ring Bonds           1.78627
     Total Torsion        0.92722
 Nonbonded
     vdW Repulsion       67.33122
     vdW Attraction     -33.81973
     Net vdW             33.51149
 Electrostatic           28.70313
 
     RMS gradient =  2.32E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         40    9     0      1.369    1.352    0.017     0.084     4.382
 N1 #1      C10 #17       40   37     0      1.403    1.398    0.005     0.010     6.168
 N1 #1      C11 #18       40    1     0      1.471    1.446    0.025     0.212     4.922
 N2 #2      C2 #9          9    3     0      1.302    1.290    0.012     0.094    10.077
 O1 #3      C1 #8          6    3     0      1.344    1.355   -0.011     0.052     5.801
 O1 #3      H1 #20         6   24     0      0.988    0.981    0.007     0.028     7.403
 O2 #4      C1 #8          7    3     0      1.218    1.222   -0.004     0.013    12.950
 O3 #5      C3 #10         7    3     0      1.226    1.222    0.004     0.014    12.950
 O4 #6      C6 #13         6   37     0      1.358    1.376   -0.018     0.136     5.614
 O4 #6      C7 #14         6    1     0      1.443    1.418    0.025     0.222     5.047
 O5 #7      C7 #14         6    1     0      1.444    1.418    0.026     0.228     5.047
 O5 #7      C8 #15         6   37     0      1.360    1.376   -0.016     0.103     5.614
 C1 #8      C2 #9          3    3     1      1.537    1.489    0.048     0.658     4.418
 C2 #9      C3 #10         3    3     1      1.494    1.489    0.005     0.009     4.418
 C3 #10     C4 #11         3   37     1      1.460    1.457    0.003     0.003     4.488
 C4 #11     C5 #12        37   37     0      1.403    1.374    0.029     0.318     5.573
 C4 #11     C10 #17       37   37     0      1.412    1.374    0.038     0.531     5.573
 C5 #12     C6 #13        37   37     0      1.372    1.374   -0.002     0.001     5.573
 C5 #12     H5 #21        37    5     0      1.085    1.084    0.001     0.000     5.306
 C6 #13     C8 #15        37   37     0      1.372    1.374   -0.002     0.001     5.573
 C7 #14     H71 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #14     H72 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #15     C9 #16        37   37     0      1.384    1.374    0.010     0.037     5.573
 C9 #16     C10 #17       37   37     0      1.406    1.374    0.032     0.390     5.573
 C9 #16     H9 #24        37    5     0      1.083    1.084   -0.001     0.000     5.306
 C11 #18    C12 #19        1    1     0      1.521    1.508    0.013     0.053     4.258
 C11 #18    H111 #25       1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #18    H112 #26       1    5     0      1.098    1.093    0.005     0.008     4.766
 C12 #19    H121 #27       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #19    H122 #28       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #19    H123 #29       1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.2180


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C10    9   40   37    0     123.056    112.751     10.305      2.670      1.236
 N2   N1 #1      C11    9   40    1    0     114.176    113.198      0.978      0.025      1.203
 C10  N1 #1      C11   37   40    1    0     122.307    107.349     14.958      3.668      0.835
 N1   N2 #2      C2    40    9    3    0     120.961    109.440     11.521      3.652      1.365
 C1   O1 #3      H1     3    6   24    0     114.521    111.948      2.573      0.083      0.583
 C6   O4 #6      C7    37    6    1    0     100.938    102.846     -1.908      0.087      1.075
 C7   O5 #7      C8     1    6   37    0     100.954    102.846     -1.892      0.085      1.075
 O1   C1 #8      O2     6    3    7    0     122.950    124.425     -1.475      0.056      1.155
 O1   C1 #8      C2     6    3    3    1     114.940    103.030     11.910      2.666      0.935
 O2   C1 #8      C2     7    3    3    1     122.109    117.024      5.085      0.503      0.919
 N2   C2 #9      C1     9    3    3    1     117.610    115.704      1.906      0.082      1.050
 N2   C2 #9      C3     9    3    3    1     120.719    115.704      5.015      0.559      1.050
 C1   C2 #9      C3     3    3    3    2     121.671    121.775     -0.104      0.000      0.822
 O3   C3 #10     C2     7    3    3    1     118.317    117.024      1.293      0.033      0.919
 O3   C3 #10     C4     7    3   37    1     123.511    119.968      3.543      0.197      0.734
 C2   C3 #10     C4     3    3   37    2     118.171    114.949      3.222      0.207      0.932
 C3   C4 #11     C5     3   37   37    1     119.703    114.475      5.228      0.461      0.798
 C3   C4 #11     C10    3   37   37    1     116.896    114.475      2.421      0.101      0.798
 C5   C4 #11     C10   37   37   37    0     123.401    119.977      3.424      0.168      0.669
 C4   C5 #12     C6    37   37   37    0     116.913    119.977     -3.064      0.141      0.669
 C4   C5 #12     H5    37   37    5    0     122.025    120.571      1.454      0.026      0.563
 C6   C5 #12     H5    37   37    5    0     121.063    120.571      0.492      0.003      0.563
 O4   C6 #13     C5     6   37   37    0     126.078    116.495      9.583      1.818      0.968
 O4   C6 #13     C8     6   37   37    0     112.564    116.495     -3.931      0.337      0.968
 C5   C6 #13     C8    37   37   37    0     121.358    119.977      1.381      0.028      0.669
 O4   C7 #14     O5     6    1    6    0     113.200    111.368      1.832      0.084      1.156
 O4   C7 #14     H71    6    1    5    0     108.694    108.577      0.117      0.000      0.781
 O4   C7 #14     H72    6    1    5    0     108.696    108.577      0.119      0.000      0.781
 O5   C7 #14     H71    6    1    5    0     108.681    108.577      0.104      0.000      0.781
 O5   C7 #14     H72    6    1    5    0     108.683    108.577      0.106      0.000      0.781
 H71  C7 #14     H72    5    1    5    0     108.806    108.836     -0.030      0.000      0.516
 O5   C8 #15     C6     6   37   37    0     112.343    116.495     -4.152      0.376      0.968
 O5   C8 #15     C9     6   37   37    0     125.521    116.495      9.026      1.620      0.968
 C6   C8 #15     C9    37   37   37    0     122.136    119.977      2.159      0.067      0.669
 C8   C9 #16     C10   37   37   37    0     119.262    119.977     -0.715      0.008      0.669
 C8   C9 #16     H9    37   37    5    0     118.157    120.571     -2.414      0.073      0.563
 C10  C9 #16     H9    37   37    5    0     122.580    120.571      2.009      0.049      0.563
 N1   C10 #17    C4    40   37   37    0     119.825    121.633     -1.808      0.076      1.045
 N1   C10 #17    C9    40   37   37    0     123.240    121.633      1.607      0.058      1.045
 C4   C10 #17    C9    37   37   37    0     116.930    119.977     -3.047      0.139      0.669
 N1   C11 #18    C12   40    1    1    0     111.031    108.678      2.353      0.135      1.130
 N1   C11 #18    H111  40    1    5    0     111.656    109.870      1.786      0.050      0.719
 N1   C11 #18    H112  40    1    5    0     109.166    109.870     -0.704      0.008      0.719
 C12  C11 #18    H111   1    1    5    0     111.001    110.549      0.452      0.003      0.636
 C12  C11 #18    H112   1    1    5    0     108.566    110.549     -1.983      0.056      0.636
 H111 C11 #18    H112   5    1    5    0     105.197    108.836     -3.639      0.154      0.516
 C11  C12 #19    H121   1    1    5    0     110.214    110.549     -0.335      0.002      0.636
 C11  C12 #19    H122   1    1    5    0     111.653    110.549      1.104      0.017      0.636
 C11  C12 #19    H123   1    1    5    0     111.002    110.549      0.453      0.003      0.636
 H121 C12 #19    H122   5    1    5    0     108.045    108.836     -0.791      0.007      0.516
 H121 C12 #19    H123   5    1    5    0     108.096    108.836     -0.740      0.006      0.516
 H122 C12 #19    H123   5    1    5    0     107.698    108.836     -1.138      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =    20.6617


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C10    9   40   37    0     123.056     10.305      0.017      0.129      0.300
 C10  N1 #1      N2    37   40    9    0     123.056     10.305      0.005      0.036      0.300
 N2   N1 #1      C11    9   40    1    0     114.176      0.978      0.017      0.012      0.300
 C11  N1 #1      N2     1   40    9    0     114.176      0.978      0.025      0.018      0.300
 C10  N1 #1      C11   37   40    1    0     122.307     14.958      0.005      0.103      0.590
 C11  N1 #1      C10    1   40   37    0     122.307     14.958      0.025      0.144      0.153
 N1   N2 #2      C2    40    9    3    0     120.961     11.521      0.017      0.144      0.300
 C2   N2 #2      N1     3    9   40    0     120.961     11.521      0.012      0.100      0.300
 C1   O1 #3      H1     3    6   24    0     114.521      2.573     -0.011     -0.015      0.215
 H1   O1 #3      C1    24    6    3    0     114.521      2.573      0.007      0.003      0.064
 C6   O4 #6      C7    37    6    1    0     100.938     -1.908     -0.018      0.032      0.375
 C7   O4 #6      C6     1    6   37    0     100.938     -1.908      0.025     -0.020      0.163
 C7   O5 #7      C8     1    6   37    0     100.954     -1.892      0.026     -0.020      0.163
 C8   O5 #7      C7    37    6    1    0     100.954     -1.892     -0.016      0.028      0.375
 O1   C1 #8      O2     6    3    7    0     122.950     -1.475     -0.011      0.020      0.494
 O2   C1 #8      O1     7    3    6    0     122.950     -1.475     -0.004      0.008      0.578
 O1   C1 #8      C2     6    3    3    1     114.940     11.910     -0.011     -0.220      0.668
 C2   C1 #8      O1     3    3    6    1     114.940     11.910      0.048      0.094      0.066
 O2   C1 #8      C2     7    3    3    1     122.109      5.085     -0.004     -0.041      0.866
 C2   C1 #8      O2     3    3    7    1     122.109      5.085      0.048     -0.057     -0.093
 N2   C2 #9      C1     9    3    3    1     117.610      1.906      0.012      0.017      0.300
 C1   C2 #9      N2     3    3    9    1     117.610      1.906      0.048      0.069      0.300
 N2   C2 #9      C3     9    3    3    1     120.719      5.015      0.012      0.044      0.300
 C3   C2 #9      N2     3    3    9    1     120.719      5.015      0.005      0.021      0.300
 C1   C2 #9      C3     3    3    3    3     121.671     -0.104      0.048     -0.004      0.300
 C3   C2 #9      C1     3    3    3    3     121.671     -0.104      0.005      0.000      0.300
 O3   C3 #10     C2     7    3    3    1     118.317      1.293      0.004      0.011      0.866
 C2   C3 #10     O3     3    3    7    1     118.317      1.293      0.005     -0.002     -0.093
 O3   C3 #10     C4     7    3   37    2     123.511      3.543      0.004      0.025      0.707
 C4   C3 #10     O3    37    3    7    2     123.511      3.543      0.003      0.000      0.007
 C2   C3 #10     C4     3    3   37    3     118.171      3.222      0.005      0.013      0.300
 C4   C3 #10     C2    37    3    3    3     118.171      3.222      0.003      0.007      0.300
 C3   C4 #11     C5     3   37   37    1     119.703      5.228      0.003      0.007      0.179
 C5   C4 #11     C3    37   37    3    1     119.703      5.228      0.029      0.083      0.217
 C3   C4 #11     C10    3   37   37    1     116.896      2.421      0.003      0.003      0.179
 C10  C4 #11     C3    37   37    3    1     116.896      2.421      0.038      0.050      0.217
 C5   C4 #11     C10   37   37   37    0     123.401      3.424      0.029     -0.102     -0.411
 C10  C4 #11     C5    37   37   37    0     123.401      3.424      0.038     -0.134     -0.411
 C4   C5 #12     C6    37   37   37    0     116.913     -3.064      0.029      0.092     -0.411
 C6   C5 #12     C4    37   37   37    0     116.913     -3.064     -0.002     -0.005     -0.411
 C4   C5 #12     H5    37   37    5    0     122.025      1.454      0.029      0.026      0.250
 H5   C5 #12     C4     5   37   37    0     122.025      1.454      0.001      0.001      0.279
 C6   C5 #12     H5    37   37    5    0     121.063      0.492     -0.002     -0.001      0.250
 H5   C5 #12     C6     5   37   37    0     121.063      0.492      0.001      0.000      0.279
 O4   C6 #13     C5     6   37   37    0     126.078      9.583     -0.018     -0.361      0.830
 C5   C6 #13     O4    37   37    6    0     126.078      9.583     -0.002     -0.014      0.339
 O4   C6 #13     C8     6   37   37    0     112.564     -3.931     -0.018      0.148      0.830
 C8   C6 #13     O4    37   37    6    0     112.564     -3.931     -0.002      0.006      0.339
 C5   C6 #13     C8    37   37   37    0     121.358      1.381     -0.002      0.002     -0.411
 C8   C6 #13     C5    37   37   37    0     121.358      1.381     -0.002      0.003     -0.411
 O4   C7 #14     O5     6    1    6    0     113.200      1.832      0.025      0.037      0.320
 O5   C7 #14     O4     6    1    6    0     113.200      1.832      0.026      0.038      0.320
 O4   C7 #14     H71    6    1    5    0     108.694      0.117      0.025      0.003      0.436
 H71  C7 #14     O4     5    1    6    0     108.694      0.117      0.003      0.000      0.013
 O4   C7 #14     H72    6    1    5    0     108.696      0.119      0.025      0.003      0.436
 H72  C7 #14     O4     5    1    6    0     108.696      0.119      0.003      0.000      0.013
 O5   C7 #14     H71    6    1    5    0     108.681      0.104      0.026      0.003      0.436
 H71  C7 #14     O5     5    1    6    0     108.681      0.104      0.003      0.000      0.013
 O5   C7 #14     H72    6    1    5    0     108.683      0.106      0.026      0.003      0.436
 H72  C7 #14     O5     5    1    6    0     108.683      0.106      0.003      0.000      0.013
 H71  C7 #14     H72    5    1    5    0     108.806     -0.030      0.003      0.000      0.115
 H72  C7 #14     H71    5    1    5    0     108.806     -0.030      0.003      0.000      0.115
 O5   C8 #15     C6     6   37   37    0     112.343     -4.152     -0.016      0.136      0.830
 C6   C8 #15     O5    37   37    6    0     112.343     -4.152     -0.002      0.007      0.339
 O5   C8 #15     C9     6   37   37    0     125.521      9.026     -0.016     -0.296      0.830
 C9   C8 #15     O5    37   37    6    0     125.521      9.026      0.010      0.075      0.339
 C6   C8 #15     C9    37   37   37    0     122.136      2.159     -0.002      0.004     -0.411
 C9   C8 #15     C6    37   37   37    0     122.136      2.159      0.010     -0.022     -0.411
 C8   C9 #16     C10   37   37   37    0     119.262     -0.715      0.010      0.007     -0.411
 C10  C9 #16     C8    37   37   37    0     119.262     -0.715      0.032      0.024     -0.411
 C8   C9 #16     H9    37   37    5    0     118.157     -2.414      0.010     -0.015      0.250
 H9   C9 #16     C8     5   37   37    0     118.157     -2.414     -0.001      0.001      0.279
 C10  C9 #16     H9    37   37    5    0     122.580      2.009      0.032      0.041      0.250
 H9   C9 #16     C10    5   37   37    0     122.580      2.009     -0.001     -0.001      0.279
 N1   C10 #17    C4    40   37   37    0     119.825     -1.808      0.005     -0.019      0.901
 C4   C10 #17    N1    37   37   40    0     119.825     -1.808      0.038     -0.074      0.429
 N1   C10 #17    C9    40   37   37    0     123.240      1.607      0.005      0.017      0.901
 C9   C10 #17    N1    37   37   40    0     123.240      1.607      0.032      0.056      0.429
 C4   C10 #17    C9    37   37   37    0     116.930     -3.047      0.038      0.119     -0.411
 C9   C10 #17    C4    37   37   37    0     116.930     -3.047      0.032      0.101     -0.411
 N1   C11 #18    C12   40    1    1    0     111.031      2.353      0.025      0.044      0.300
 C12  C11 #18    N1     1    1   40    0     111.031      2.353      0.013      0.024      0.300
 N1   C11 #18    H111  40    1    5    0     111.656      1.786      0.025      0.038      0.335
 H111 C11 #18    N1     5    1   40    0     111.656      1.786      0.002      0.000      0.023
 N1   C11 #18    H112  40    1    5    0     109.166     -0.704      0.025     -0.015      0.335
 H112 C11 #18    N1     5    1   40    0     109.166     -0.704      0.005      0.000      0.023
 C12  C11 #18    H111   1    1    5    0     111.001      0.452      0.013      0.003      0.227
 H111 C11 #18    C12    5    1    1    0     111.001      0.452      0.002      0.000      0.070
 C12  C11 #18    H112   1    1    5    0     108.566     -1.983      0.013     -0.015      0.227
 H112 C11 #18    C12    5    1    1    0     108.566     -1.983      0.005     -0.002      0.070
 H111 C11 #18    H112   5    1    5    0     105.197     -3.639      0.002     -0.002      0.115
 H112 C11 #18    H111   5    1    5    0     105.197     -3.639      0.005     -0.005      0.115
 C11  C12 #19    H121   1    1    5    0     110.214     -0.335      0.013     -0.003      0.227
 H121 C12 #19    C11    5    1    1    0     110.214     -0.335      0.001      0.000      0.070
 C11  C12 #19    H122   1    1    5    0     111.653      1.104      0.013      0.008      0.227
 H122 C12 #19    C11    5    1    1    0     111.653      1.104      0.001      0.000      0.070
 C11  C12 #19    H123   1    1    5    0     111.002      0.453      0.013      0.003      0.227
 H123 C12 #19    C11    5    1    1    0     111.002      0.453      0.002      0.000      0.070
 H121 C12 #19    H122   5    1    5    0     108.045     -0.791      0.001      0.000      0.115
 H122 C12 #19    H121   5    1    5    0     108.045     -0.791      0.001      0.000      0.115
 H121 C12 #19    H123   5    1    5    0     108.096     -0.740      0.001      0.000      0.115
 H123 C12 #19    H121   5    1    5    0     108.096     -0.740      0.002      0.000      0.115
 H122 C12 #19    H123   5    1    5    0     107.698     -1.138      0.001      0.000      0.115
 H123 C12 #19    H122   5    1    5    0     107.698     -1.138      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8310


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C10  C11 #18        9 40 37  1         6.966      -0.005     -0.005
 N2   N1   C11  C10 #17        9 40  1 37        -6.398      -0.004     -0.005
 C10  N1   C11  N2 #2         37 40  1  9         6.908      -0.005     -0.005
 O1   C1   O2   C2 #9          6  3  7  3         0.000       0.000      0.127
 O1   C1   C2   O2 #4          6  3  3  7         0.000       0.000      0.127
 O2   C1   C2   O1 #3          7  3  3  6         0.000       0.000      0.127
 N2   C2   C1   C3 #10         9  3  3  3         0.161       0.000      0.130
 N2   C2   C3   C1 #8          9  3  3  3        -0.166       0.000      0.130
 C1   C2   C3   N2 #2          3  3  3  9         0.168       0.000      0.130
 O3   C3   C2   C4 #11         7  3  3 37        -0.328       0.000      0.130
 O3   C3   C4   C2 #9          7  3 37  3         0.347       0.000      0.130
 C2   C3   C4   O3 #5          3  3 37  7        -0.328       0.000      0.130
 C3   C4   C5   C10 #17        3 37 37 37         0.000       0.000      0.027
 C3   C4   C10  C5 #12         3 37 37 37         0.000       0.000      0.027
 C5   C4   C10  C3 #10        37 37 37  3         0.000       0.000      0.027
 C4   C5   C6   H5 #21        37 37 37  5        -0.058       0.000      0.015
 C4   C5   H5   C6 #13        37 37  5 37         0.061       0.000      0.015
 C6   C5   H5   C4 #11        37 37  5 37        -0.060       0.000      0.015
 O4   C6   C5   C8 #15         6 37 37 37         0.000       0.000      0.048
 O4   C6   C8   C5 #12         6 37 37 37         0.000       0.000      0.048
 C5   C6   C8   O4 #6         37 37 37  6         0.000       0.000      0.048
 O5   C8   C6   C9 #16         6 37 37 37         0.000       0.000      0.048
 O5   C8   C9   C6 #13         6 37 37 37         0.000       0.000      0.048
 C6   C8   C9   O5 #7         37 37 37  6         0.000       0.000      0.048
 C8   C9   C10  H9 #24        37 37 37  5        -0.139       0.000      0.015
 C8   C9   H9   C10 #17       37 37  5 37         0.138       0.000      0.015
 C10  C9   H9   C8 #15        37 37  5 37        -0.144       0.000      0.015
 N1   C10  C4   C9 #16        40 37 37 37        -0.677       0.000      0.046
 N1   C10  C9   C4 #11        40 37 37 37         0.703       0.000      0.046
 C4   C10  C9   N1 #1         37 37 37 40        -0.659       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0124


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C2 #9      C1       40   9   3   3     0    -179.831     0.000   0.000  16.000   0.000
 N1   N2 #2      C2 #9      C3       40   9   3   3     0       0.357     0.001   0.000  16.000   0.000
 N1   C10 #17    C4 #11     C3       40  37  37   3     0      -0.848     0.002   0.000   7.000   0.000
 N1   C10 #17    C4 #11     C5       40  37  37  37     0     179.111     0.002   0.000   7.000   0.000
 N1   C10 #17    C9 #16     C8       40  37  37  37     0    -179.247     0.001   0.000   7.000   0.000
 N1   C10 #17    C9 #16     H9       40  37  37   5     0       0.918     0.002   0.000   7.000   0.000
 N1   C11 #18    C12 #19    H121     40   1   1   5     0    -178.124     0.001   0.000   0.000   0.300
 N1   C11 #18    C12 #19    H122     40   1   1   5     0      61.788     0.001   0.000   0.000   0.300
 N1   C11 #18    C12 #19    H123     40   1   1   5     0     -58.395     0.001   0.000   0.000   0.300
 N2   N1 #1      C10 #17    C4        9  40  37  37     0       5.862     0.042   0.000   4.000   0.000
 N2   N1 #1      C10 #17    C9        9  40  37  37     0    -174.948     0.031   0.000   4.000   0.000
 N2   N1 #1      C11 #18    C12       9  40   1   1     0      89.188     0.120   0.000   0.000   0.250
 N2   N1 #1      C11 #18    H111      9  40   1   5     0    -146.354     0.149   0.000   0.000   0.250
 N2   N1 #1      C11 #18    H112      9  40   1   5     0     -30.466     0.122   0.000   0.000   0.250
 N2   C2 #9      C1 #8      O1        9   3   3   6     1     174.990     0.005   0.000   0.600   0.000
 N2   C2 #9      C1 #8      O2        9   3   3   7     1      -4.980     0.005   0.000   0.600   0.000
 N2   C2 #9      C3 #10     O3        9   3   3   7     1    -176.006     0.003   0.000   0.600   0.000
 N2   C2 #9      C3 #10     C4        9   3   3  37     1       4.366     0.003   0.000   0.600   0.000
 O1   C1 #8      C2 #9      C3        6   3   3   3     1      -5.200     0.005   0.000   0.600   0.000
 O2   C1 #8      O1 #3      H1        7   3   6  24     0    -178.438     0.005   1.662   6.152  -0.058
 O2   C1 #8      C2 #9      C3        7   3   3   3     1     174.830     0.005   0.000   0.600   0.000
 O3   C3 #10     C2 #9      C1        7   3   3   3     1       4.190     0.003   0.000   0.600   0.000
 O3   C3 #10     C4 #11     C5        7   3  37  37     1      -3.488     0.008   0.000   2.256   0.000
 O3   C3 #10     C4 #11     C10       7   3  37  37     1     176.474     0.009   0.000   2.256   0.000
 O4   C6 #13     C5 #12     C4        6  37  37  37     0     179.891     0.000   0.000   7.000   0.000
 O4   C6 #13     C5 #12     H5        6  37  37   5     0      -0.042     0.000   0.000   7.000   0.000
 O4   C6 #13     C8 #15     O5        6  37  37   6     0      -0.002     0.000   0.000   7.000   0.000
 O4   C6 #13     C8 #15     C9        6  37  37  37     0     179.946     0.000   0.000   7.000   0.000
 O4   C7 #14     O5 #7      C8        6   1   6  37     5      -0.035     0.400   0.000  -0.200   0.400
 O5   C7 #14     O4 #6      C6        6   1   6  37     5       0.034     0.400   0.000  -0.200   0.400
 O5   C8 #15     C6 #13     C5        6  37  37  37     0     179.972     0.000   0.000   7.000   0.000
 O5   C8 #15     C9 #16     C10       6  37  37  37     0    -179.921     0.000   0.000   7.000   0.000
 O5   C8 #15     C9 #16     H9        6  37  37   5     0      -0.078     0.000   0.000   7.000   0.000
 C1   C2 #9      C3 #10     C4        3   3   3  37     1    -175.438     0.004   0.000   0.600   0.000
 C2   N2 #2      N1 #1      C10       3   9  40  37     0      -5.630     0.035   0.000   3.600   0.000
 C2   N2 #2      N1 #1      C11       3   9  40   1     0    -177.990     0.004   0.000   3.600   0.000
 C2   C1 #8      O1 #3      H1        3   3   6  24     2       1.592     1.760   1.663   4.073   0.094
 C2   C3 #10     C4 #11     C5        3   3  37  37     1     176.119     0.011   0.000   2.500   0.000
 C2   C3 #10     C4 #11     C10       3   3  37  37     1      -3.920     0.012   0.000   2.500   0.000
 C3   C4 #11     C5 #12     C6        3  37  37  37     0    -179.855     0.000   0.000   7.000   0.000
 C3   C4 #11     C5 #12     H5        3  37  37   5     0       0.076     0.000   0.000   7.000   0.000
 C3   C4 #11     C10 #17    C9        3  37  37  37     0     179.911     0.000   0.000   7.000   0.000
 C4   C5 #12     C6 #13     C8       37  37  37  37     0      -0.079     0.000   0.000   7.000   0.000
 C4   C10 #17    N1 #1      C11      37  37  40   1     0     177.612     0.009   0.000   4.336   0.370
 C4   C10 #17    C9 #16     C8       37  37  37  37     0      -0.034     0.000   0.000   7.000   0.000
 C4   C10 #17    C9 #16     H9       37  37  37   5     0    -179.870     0.000   0.000   7.000   0.000
 C5   C4 #11     C10 #17    C9       37  37  37  37     0      -0.129     0.000   0.000   7.000   0.000
 C5   C6 #13     O4 #6      C7       37  37   6   1     0    -179.991     0.000   0.000   4.382   0.000
 C5   C6 #13     C8 #15     C9       37  37  37  37     0      -0.080     0.000   0.000   7.000   0.000
 C6   O4 #6      C7 #14     H71      37   6   1   5     0     120.892     0.106   0.000   0.000   0.106
 C6   O4 #6      C7 #14     H72      37   6   1   5     0    -120.829     0.106   0.000   0.000   0.106
 C6   C5 #12     C4 #11     C10      37  37  37  37     0       0.186     0.000   0.000   7.000   0.000
 C6   C8 #15     O5 #7      C7       37  37   6   1     5       0.022     0.000   0.000   3.600   0.000
 C6   C8 #15     C9 #16     C10      37  37  37  37     0       0.138     0.000   0.000   7.000   0.000
 C6   C8 #15     C9 #16     H9       37  37  37   5     0     179.981     0.000   0.000   7.000   0.000
 C7   O4 #6      C6 #13     C8        1   6  37  37     5      -0.019     0.000   0.000   3.600   0.000
 C7   O5 #7      C8 #15     C9        1   6  37  37     0    -179.924     0.000   0.000   4.382   0.000
 C8   O5 #7      C7 #14     H71      37   6   1   5     0    -120.900     0.106   0.000   0.000   0.106
 C8   O5 #7      C7 #14     H72      37   6   1   5     0     120.835     0.106   0.000   0.000   0.106
 C8   C6 #13     C5 #12     H5       37  37  37   5     0     179.989     0.000   0.000   7.000   0.000
 C9   C10 #17    N1 #1      C11      37  37  40   1     0      -3.198     0.381   0.000   4.336   0.370
 C10  N1 #1      C11 #18    C12      37  40   1   1     0     -83.236     0.082   0.000   0.000   0.250
 C10  N1 #1      C11 #18    H111     37  40   1   5     0      41.222     0.073   0.000   0.000   0.329
 C10  N1 #1      C11 #18    H112     37  40   1   5     0     157.109     0.105   0.000   0.000   0.329
 C10  C4 #11     C5 #12     H5       37  37  37   5     0    -179.883     0.000   0.000   7.000   0.000
 H111 C11 #18    C12 #19    H121      5   1   1   5     0      57.048    -0.755   0.284  -1.386   0.314
 H111 C11 #18    C12 #19    H122      5   1   1   5     0     -63.040    -0.893   0.284  -1.386   0.314
 H111 C11 #18    C12 #19    H123      5   1   1   5     0     176.777    -0.002   0.284  -1.386   0.314
 H112 C11 #18    C12 #19    H121      5   1   1   5     0     -58.112    -0.781   0.284  -1.386   0.314
 H112 C11 #18    C12 #19    H122      5   1   1   5     0    -178.200    -0.001   0.284  -1.386   0.314
 H112 C11 #18    C12 #19    H123      5   1   1   5     0      61.617    -0.863   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.9272


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    61.356    33.511    67.331   -33.820    28.703    -0.859

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      N2 #2       3.597   -0.071    0.098   -0.169   21.837  3.682  0.073 
 O2 #4      N1 #1       4.160   -0.051    0.016   -0.067   19.203  3.717  0.070 
 O2 #4      N2 #2       2.792    0.872    1.694   -0.822   24.578  3.655  0.072 
 O3 #5      N1 #1       3.993   -0.060    0.028   -0.087   19.997  3.717  0.070 
 O3 #5      N2 #2       3.513   -0.067    0.119   -0.186   19.605  3.655  0.072 
 O3 #5      O1 #3       2.537    1.977    3.256   -1.278   47.553  3.526  0.076 
 C1 #8      N1 #1       3.717   -0.059    0.145   -0.203  -20.332  3.938  0.070 
 C1 #8      O3 #5       2.893    0.764    1.502   -0.737  -34.729  3.776  0.066 
 C3 #10     N1 #1       2.771    2.327    3.675   -1.348  -18.241  3.938  0.070 
 C3 #10     O1 #3       2.891    0.861    1.649   -0.788  -26.633  3.799  0.067 
 C3 #10     O2 #4       3.756   -0.066    0.070   -0.136  -18.043  3.776  0.066 
 C4 #11     N2 #2       2.855    1.974    3.176   -1.202   -3.636  4.015  0.066 
 C4 #11     O1 #3       4.347   -0.048    0.017   -0.065   -4.231  3.936  0.063 
 C4 #11     O4 #6       3.660   -0.045    0.156   -0.201   -2.098  3.936  0.063 
 C4 #11     O5 #7       4.075   -0.060    0.040   -0.100   -2.515  3.936  0.063 
 C4 #11     C1 #8       3.958   -0.064    0.103   -0.167    3.857  4.095  0.067 
 C5 #12     N1 #1       3.743   -0.043    0.186   -0.229    4.207  4.055  0.068 
 C5 #12     N2 #2       4.257   -0.059    0.031   -0.090    5.690  4.015  0.066 
 C5 #12     O3 #5       2.840    1.443    2.416   -0.972    7.369  3.916  0.061 
 C5 #12     O5 #7       3.561   -0.022    0.219   -0.241    3.750  3.936  0.063 
 C5 #12     C2 #9       3.822   -0.050    0.160   -0.210   -4.342  4.095  0.067 
 C6 #13     N1 #1       4.203   -0.065    0.043   -0.107   -2.751  4.055  0.068 
 C6 #13     O3 #5       4.205   -0.052    0.024   -0.076   -3.670  3.916  0.061 
 C6 #13     C3 #10      3.709   -0.025    0.230   -0.255    2.644  4.095  0.067 
 C7 #14     C4 #11      4.465   -0.053    0.020   -0.073    3.551  4.075  0.067 
 C7 #14     C5 #12      3.512    0.064    0.414   -0.350   -5.873  4.075  0.067 
 C8 #15     N1 #1       3.714   -0.037    0.204   -0.241   -2.331  4.055  0.068 
 C8 #15     C3 #10      4.182   -0.066    0.051   -0.117    3.132  4.095  0.067 
 C8 #15     C4 #11      2.722    5.073    7.259   -2.186    0.639  4.193  0.068 
 C9 #16     N2 #2       3.730   -0.047    0.168   -0.215    4.862  4.015  0.066 
 C9 #16     O4 #6       3.577   -0.027    0.207   -0.234    3.734  3.936  0.063 
 C9 #16     C2 #9       4.212   -0.065    0.047   -0.111   -5.260  4.095  0.067 
 C9 #16     C3 #10      3.724   -0.029    0.219   -0.248   -4.788  4.095  0.067 
 C9 #16     C5 #12      2.822    3.599    5.339   -1.741    1.951  4.193  0.068 
 C9 #16     C7 #14      3.524    0.056    0.399   -0.343   -5.854  4.075  0.067 
 C10 #17    O3 #5       3.592   -0.034    0.180   -0.214   -3.898  3.916  0.061 
 C10 #17    O4 #6       4.150   -0.057    0.032   -0.089   -2.866  3.936  0.063 
 C10 #17    O5 #7       3.692   -0.050    0.140   -0.190   -2.412  3.936  0.063 
 C10 #17    C1 #8       4.341   -0.060    0.031   -0.091    5.445  4.095  0.067 
 C10 #17    C2 #9       2.806    2.963    4.496   -1.533    3.924  4.095  0.067 
 C10 #17    C6 #13      2.802    3.866    5.690   -1.823    0.721  4.193  0.068 
 C10 #17    C7 #14      4.520   -0.050    0.017   -0.067    4.069  4.075  0.067 
 C11 #18    C2 #9       3.607   -0.031    0.218   -0.249   11.310  3.961  0.068 
 C11 #18    C3 #10      4.239   -0.059    0.028   -0.087   13.826  3.961  0.068 
 C11 #18    C4 #11      3.801   -0.050    0.160   -0.210    2.058  4.075  0.067 
 C11 #18    C8 #15      4.344   -0.058    0.029   -0.088    2.301  4.075  0.067 
 C11 #18    C9 #16      2.961    1.538    2.587   -1.049   -4.579  4.075  0.067 
 C12 #19    N2 #2       3.189    0.231    0.716   -0.485    0.000  3.867  0.069 
 C12 #19    C2 #9       4.335   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C12 #19    C4 #11      4.495   -0.051    0.019   -0.070    0.000  4.075  0.067 
 C12 #19    C9 #16      3.498    0.075    0.434   -0.359    0.000  4.075  0.067 
 C12 #19    C10 #17     3.268    0.379    0.936   -0.557    0.000  4.075  0.067 
 H1 #20     O3 #5       1.678    0.822    1.252   -0.430  -54.773  2.443  0.019 
 H1 #20     C2 #9       2.453    0.571    1.017   -0.446   22.391  3.299  0.033 
 H1 #20     C3 #10      2.355    0.931    1.509   -0.578   33.398  3.299  0.033 
 H5 #21     O3 #5       2.590    0.267    0.602   -0.335  -10.754  3.280  0.036 
 H5 #21     O4 #6       2.737    0.122    0.372   -0.250   -4.859  3.325  0.035 
 H5 #21     C3 #10      2.724    0.430    0.784   -0.354    6.516  3.633  0.027 
 H5 #21     C8 #15      3.378   -0.001    0.104   -0.104    0.899  3.793  0.025 
 H5 #21     C9 #16      3.907   -0.024    0.017   -0.040   -1.888  3.793  0.025 
 H5 #21     C10 #17     3.463   -0.012    0.077   -0.089    1.063  3.793  0.025 
 H71 #22    C6 #13      2.914    0.276    0.547   -0.272    0.000  3.793  0.025 
 H71 #22    C8 #15      2.916    0.273    0.543   -0.270    0.000  3.793  0.025 
 H72 #23    C6 #13      2.913    0.276    0.548   -0.272    0.000  3.793  0.025 
 H72 #23    C8 #15      2.915    0.273    0.544   -0.271    0.000  3.793  0.025 
 H9 #24     N1 #1       2.771    0.279    0.582   -0.304   -5.656  3.563  0.030 
 H9 #24     O5 #7       2.690    0.172    0.452   -0.280   -4.943  3.325  0.035 
 H9 #24     C4 #11      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H9 #24     C5 #12      3.904   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H9 #24     C6 #13      3.372    0.000    0.106   -0.106    0.901  3.793  0.025 
 H9 #24     C11 #18     2.681    0.478    0.856   -0.378    6.733  3.599  0.028 
 H9 #24     C12 #19     3.089    0.032    0.183   -0.152    0.000  3.599  0.028 
 H111 #25   N2 #2       3.263   -0.024    0.073   -0.097    0.000  3.489  0.031 
 H111 #25   C8 #15      4.059   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H111 #25   C9 #16      2.726    0.646    1.062   -0.415    0.000  3.793  0.025 
 H111 #25   C10 #17     2.742    0.605    1.006   -0.401    0.000  3.793  0.025 
 H111 #25   H9 #24      2.166    0.476    0.808   -0.332    0.000  2.970  0.022 
 H112 #26   N2 #2       2.475    0.953    1.526   -0.573    0.000  3.489  0.031 
 H112 #26   C2 #9       3.761   -0.026    0.018   -0.044    0.000  3.633  0.027 
 H112 #26   C9 #16      3.977   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H112 #26   C10 #17     3.378   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H121 #27   N1 #1       3.413   -0.027    0.051   -0.079    0.000  3.563  0.030 
 H121 #27   H111 #25    2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H121 #27   H112 #26    2.463    0.064    0.209   -0.146    0.000  2.970  0.022 
 H122 #28   N1 #1       2.760    0.296    0.607   -0.311    0.000  3.563  0.030 
 H122 #28   N2 #2       3.685   -0.028    0.015   -0.044    0.000  3.489  0.031 
 H122 #28   C9 #16      3.003    0.174    0.398   -0.224    0.000  3.793  0.025 
 H122 #28   C10 #17     3.081    0.111    0.301   -0.190    0.000  3.793  0.025 
 H122 #28   H9 #24      2.592    0.011    0.116   -0.105    0.000  2.970  0.022 
 H122 #28   H111 #25    2.551    0.024    0.140   -0.116    0.000  2.970  0.022 
 H122 #28   H112 #26    3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H123 #29   N1 #1       2.724    0.357    0.695   -0.338    0.000  3.563  0.030 
 H123 #29   N2 #2       2.985    0.039    0.212   -0.172    0.000  3.489  0.031 
 H123 #29   C10 #17     3.657   -0.023    0.039   -0.062    0.000  3.793  0.025 
 H123 #29   H111 #25    3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H123 #29   H112 #26    2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEWJEU

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N          21
 SUBRING  1 has  8 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    N1 #2        40    C1 #3         2    C2 #4         2
 C3 #5         1    C4 #6         1    C5 #7         1    H1 #8         5
 H2 #9         5    H31 #10       5    H32 #11       5    H33 #12       5
 H41 #13       5    H42 #14       5    H43 #15       5    H51 #16       5
 H52 #17       5    H53 #18       5    C2B #19       2    C1B #20       2
 N1B #21      40    H2B #22       5    H1B #23       5    SI1B #24     19
 C3B #25       1    C4B #26       1    C5B #27       1    H31B #28      5
 H32B #29      5    H33B #30      5    H41B #31      5    H42B #32      5
 H43B #33      5    H51B #34      5    H52B #35      5    H53B #36      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     N1 #2       NC=C   C1 #3       C=C    C2 #4       C=C 
 C3 #5       CR     C4 #6       CR     C5 #7       CR     H1 #8       HC  
 H2 #9       HC     H31 #10     HC     H32 #11     HC     H33 #12     HC  
 H41 #13     HC     H42 #14     HC     H43 #15     HC     H51 #16     HC  
 H52 #17     HC     H53 #18     HC     C2B #19     C=C    C1B #20     C=C 
 N1B #21     NC=C   H2B #22     HC     H1B #23     HC     SI1B #24    SI  
 C3B #25     CR     C4B #26     CR     C5B #27     CR     H31B #28    HC  
 H32B #29    HC     H33B #30    HC     H41B #31    HC     H42B #32    HC  
 H43B #33    HC     H51B #34    HC     H52B #35    HC     H53B #36    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.600    N1 #2     -0.558    C1 #3     -0.050    C2 #4     -0.050
 C3 #5     -0.081    C4 #6     -0.081    C5 #7     -0.081    H1 #8      0.150
 H2 #9      0.150    H31 #10    0.000    H32 #11    0.000    H33 #12    0.000
 H41 #13    0.000    H42 #14    0.000    H43 #15    0.000    H51 #16    0.000
 H52 #17    0.000    H53 #18    0.000    C2B #19   -0.050    C1B #20   -0.050
 N1B #21   -0.558    H2B #22    0.150    H1B #23    0.150    SI1B #24   0.600
 C3B #25   -0.081    C4B #26   -0.081    C5B #27   -0.081    H31B #28   0.000
 H32B #29   0.000    H33B #30   0.000    H41B #31   0.000    H42B #32   0.000
 H43B #33   0.000    H51B #34   0.000    H52B #35   0.000    H53B #36   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H31 #10    0.000    H32 #11    0.000    H33 #12    0.000
 H41 #13    0.000    H42 #14    0.000    H43 #15    0.000    H51 #16    0.000
 H52 #17    0.000    H53 #18    0.000    C2B #19    0.000    C1B #20    0.000
 N1B #21    0.000    H2B #22    0.000    H1B #23    0.000    SI1B #24   0.000
 C3B #25    0.000    C4B #26    0.000    C5B #27    0.000    H31B #28   0.000
 H32B #29   0.000    H33B #30   0.000    H41B #31   0.000    H42B #32   0.000
 H43B #33   0.000    H51B #34   0.000    H52B #35   0.000    H53B #36   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     45.49318
 
 Bond Stretching          6.59675
 Angle Bending            7.72062
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -5.23003
 Bond Torsion
     Rotatable Bonds      1.37913
     Ring Bonds           0.00000
     Total Torsion        1.37913
 Nonbonded
     vdW Repulsion       44.45442
     vdW Attraction     -26.66142
     Net vdW             17.79300
 Electrostatic           17.23370
 
     RMS gradient =  1.51E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     N1 #2         19   40     0      1.747    1.686    0.061     1.054     4.470
 SI1 #1     C3 #5         19    1     0      1.862    1.830    0.032     0.200     2.866
 SI1 #1     C4 #6         19    1     0      1.865    1.830    0.035     0.236     2.866
 SI1 #1     C5 #7         19    1     0      1.865    1.830    0.035     0.236     2.866
 N1 #2      C1 #3         40    2     0      1.410    1.370    0.040     0.663     6.110
 N1 #2      C2 #4         40    2     0      1.413    1.370    0.043     0.754     6.110
 C1 #3      H1 #8          2    5     0      1.085    1.083    0.002     0.001     5.170
 C1 #3      C2B #19        2    2     0      1.348    1.333    0.015     0.146     9.505
 C2 #4      H2 #9          2    5     0      1.086    1.083    0.003     0.003     5.170
 C2 #4      C1B #20        2    2     0      1.348    1.333    0.015     0.146     9.505
 C3 #5      H31 #10        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H32 #11        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H33 #12        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #6      H41 #13        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      H42 #14        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #6      H43 #15        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #7      H51 #16        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #7      H52 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #7      H53 #18        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2B #19    N1B #21        2   40     0      1.413    1.370    0.043     0.754     6.110
 C2B #19    H2B #22        2    5     0      1.086    1.083    0.003     0.003     5.170
 C1B #20    N1B #21        2   40     0      1.410    1.370    0.040     0.662     6.110
 C1B #20    H1B #23        2    5     0      1.085    1.083    0.002     0.001     5.170
 N1B #21    SI1B #24      40   19     0      1.747    1.686    0.061     1.054     4.470
 SI1B #24   C3B #25       19    1     0      1.862    1.830    0.032     0.200     2.866
 SI1B #24   C4B #26       19    1     0      1.865    1.830    0.035     0.236     2.866
 SI1B #24   C5B #27       19    1     0      1.865    1.830    0.035     0.236     2.866
 C3B #25    H31B #28       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3B #25    H32B #29       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3B #25    H33B #30       1    5     0      1.095    1.093    0.002     0.001     4.766
 C4B #26    H41B #31       1    5     0      1.094    1.093    0.001     0.000     4.766
 C4B #26    H42B #32       1    5     0      1.094    1.093    0.001     0.001     4.766
 C4B #26    H43B #33       1    5     0      1.094    1.093    0.001     0.001     4.766
 C5B #27    H51B #34       1    5     0      1.094    1.093    0.001     0.001     4.766
 C5B #27    H52B #35       1    5     0      1.094    1.093    0.001     0.000     4.766
 C5B #27    H53B #36       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     6.5967


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   SI1 #1     C3    40   19    1    0     110.696    108.858      1.838      0.055      0.754
 N1   SI1 #1     C4    40   19    1    0     107.333    108.858     -1.525      0.039      0.754
 N1   SI1 #1     C5    40   19    1    0     107.334    108.858     -1.524      0.039      0.754
 C3   SI1 #1     C4     1   19    1    0     110.207    113.339     -3.132      0.135      0.616
 C3   SI1 #1     C5     1   19    1    0     110.207    113.339     -3.132      0.135      0.616
 C4   SI1 #1     C5     1   19    1    0     110.990    113.339     -2.349      0.076      0.616
 SI1  N1 #2      C1    19   40    2    0     124.229    128.087     -3.858      0.245      0.732
 SI1  N1 #2      C2    19   40    2    0     122.251    128.087     -5.836      0.569      0.732
 C1   N1 #2      C2     2   40    2    0     113.520    120.651     -7.131      1.167      0.997
 N1   C1 #3      H1    40    2    5    0     116.651    112.322      4.329      0.226      0.568
 N1   C1 #3      C2B   40    2    2    0     123.177    126.830     -3.653      0.232      0.773
 H1   C1 #3      C2B    5    2    2    0     120.173    121.004     -0.831      0.008      0.535
 N1   C2 #4      H2    40    2    5    0     116.148    112.322      3.826      0.177      0.568
 N1   C2 #4      C1B   40    2    2    0     123.302    126.830     -3.528      0.216      0.773
 H2   C2 #4      C1B    5    2    2    0     120.550    121.004     -0.454      0.002      0.535
 SI1  C3 #5      H31   19    1    5    0     111.332    113.195     -1.863      0.035      0.450
 SI1  C3 #5      H32   19    1    5    0     111.333    113.195     -1.862      0.035      0.450
 SI1  C3 #5      H33   19    1    5    0     110.510    113.195     -2.685      0.072      0.450
 H31  C3 #5      H32    5    1    5    0     108.274    108.836     -0.562      0.004      0.516
 H31  C3 #5      H33    5    1    5    0     107.617    108.836     -1.219      0.017      0.516
 H32  C3 #5      H33    5    1    5    0     107.617    108.836     -1.219      0.017      0.516
 SI1  C4 #6      H41   19    1    5    0     111.314    113.195     -1.881      0.035      0.450
 SI1  C4 #6      H42   19    1    5    0     110.922    113.195     -2.273      0.052      0.450
 SI1  C4 #6      H43   19    1    5    0     110.669    113.195     -2.526      0.064      0.450
 H41  C4 #6      H42    5    1    5    0     108.054    108.836     -0.782      0.007      0.516
 H41  C4 #6      H43    5    1    5    0     107.818    108.836     -1.018      0.012      0.516
 H42  C4 #6      H43    5    1    5    0     107.927    108.836     -0.909      0.009      0.516
 SI1  C5 #7      H51   19    1    5    0     110.920    113.195     -2.275      0.052      0.450
 SI1  C5 #7      H52   19    1    5    0     111.315    113.195     -1.880      0.035      0.450
 SI1  C5 #7      H53   19    1    5    0     110.671    113.195     -2.524      0.064      0.450
 H51  C5 #7      H52    5    1    5    0     108.049    108.836     -0.787      0.007      0.516
 H51  C5 #7      H53    5    1    5    0     107.928    108.836     -0.908      0.009      0.516
 H52  C5 #7      H53    5    1    5    0     107.820    108.836     -1.016      0.012      0.516
 C1   C2B #19    N1B    2    2   40    0     123.304    126.830     -3.526      0.216      0.773
 C1   C2B #19    H2B    2    2    5    0     120.547    121.004     -0.457      0.002      0.535
 N1B  C2B #19    H2B   40    2    5    0     116.150    112.322      3.828      0.178      0.568
 C2   C1B #20    N1B    2    2   40    0     123.180    126.830     -3.650      0.232      0.773
 C2   C1B #20    H1B    2    2    5    0     120.171    121.004     -0.833      0.008      0.535
 N1B  C1B #20    H1B   40    2    5    0     116.650    112.322      4.328      0.226      0.568
 C2B  N1B #21    C1B    2   40    2    0     113.518    120.651     -7.133      1.167      0.997
 C2B  N1B #21    SI1B   2   40   19    0     122.251    128.087     -5.836      0.569      0.732
 C1B  N1B #21    SI1B   2   40   19    0     124.230    128.087     -3.857      0.245      0.732
 N1B  SI1B #24   C3B   40   19    1    0     110.696    108.858      1.838      0.055      0.754
 N1B  SI1B #24   C4B   40   19    1    0     107.333    108.858     -1.525      0.039      0.754
 N1B  SI1B #24   C5B   40   19    1    0     107.334    108.858     -1.524      0.039      0.754
 C3B  SI1B #24   C4B    1   19    1    0     110.207    113.339     -3.132      0.135      0.616
 C3B  SI1B #24   C5B    1   19    1    0     110.207    113.339     -3.132      0.135      0.616
 C4B  SI1B #24   C5B    1   19    1    0     110.990    113.339     -2.349      0.076      0.616
 SI1B C3B #25    H31B  19    1    5    0     111.331    113.195     -1.864      0.035      0.450
 SI1B C3B #25    H32B  19    1    5    0     111.332    113.195     -1.863      0.035      0.450
 SI1B C3B #25    H33B  19    1    5    0     110.508    113.195     -2.687      0.073      0.450
 H31B C3B #25    H32B   5    1    5    0     108.276    108.836     -0.560      0.004      0.516
 H31B C3B #25    H33B   5    1    5    0     107.618    108.836     -1.218      0.017      0.516
 H32B C3B #25    H33B   5    1    5    0     107.618    108.836     -1.218      0.017      0.516
 SI1B C4B #26    H41B  19    1    5    0     111.314    113.195     -1.881      0.035      0.450
 SI1B C4B #26    H42B  19    1    5    0     110.922    113.195     -2.273      0.052      0.450
 SI1B C4B #26    H43B  19    1    5    0     110.670    113.195     -2.525      0.064      0.450
 H41B C4B #26    H42B   5    1    5    0     108.054    108.836     -0.782      0.007      0.516
 H41B C4B #26    H43B   5    1    5    0     107.817    108.836     -1.019      0.012      0.516
 H42B C4B #26    H43B   5    1    5    0     107.926    108.836     -0.910      0.009      0.516
 SI1B C5B #27    H51B  19    1    5    0     110.920    113.195     -2.275      0.052      0.450
 SI1B C5B #27    H52B  19    1    5    0     111.315    113.195     -1.880      0.035      0.450
 SI1B C5B #27    H53B  19    1    5    0     110.671    113.195     -2.524      0.064      0.450
 H51B C5B #27    H52B   5    1    5    0     108.049    108.836     -0.787      0.007      0.516
 H51B C5B #27    H53B   5    1    5    0     107.929    108.836     -0.907      0.009      0.516
 H52B C5B #27    H53B   5    1    5    0     107.821    108.836     -1.015      0.012      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.7206


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   SI1 #1     C3    40   19    1    0     110.696      1.838      0.061      0.084      0.300
 C3   SI1 #1     N1     1   19   40    0     110.696      1.838      0.032      0.045      0.300
 N1   SI1 #1     C4    40   19    1    0     107.333     -1.525      0.061     -0.070      0.300
 C4   SI1 #1     N1     1   19   40    0     107.333     -1.525      0.035     -0.040      0.300
 N1   SI1 #1     C5    40   19    1    0     107.334     -1.524      0.061     -0.070      0.300
 C5   SI1 #1     N1     1   19   40    0     107.334     -1.524      0.035     -0.040      0.300
 C3   SI1 #1     C4     1   19    1    0     110.207     -3.132      0.032     -0.076      0.300
 C4   SI1 #1     C3     1   19    1    0     110.207     -3.132      0.035     -0.083      0.300
 C3   SI1 #1     C5     1   19    1    0     110.207     -3.132      0.032     -0.076      0.300
 C5   SI1 #1     C3     1   19    1    0     110.207     -3.132      0.035     -0.083      0.300
 C4   SI1 #1     C5     1   19    1    0     110.990     -2.349      0.035     -0.062      0.300
 C5   SI1 #1     C4     1   19    1    0     110.990     -2.349      0.035     -0.062      0.300
 SI1  N1 #2      C1    19   40    2    0     124.229     -3.858      0.061     -0.295      0.500
 C1   N1 #2      SI1    2   40   19    0     124.229     -3.858      0.040     -0.118      0.300
 SI1  N1 #2      C2    19   40    2    0     122.251     -5.836      0.061     -0.446      0.500
 C2   N1 #2      SI1    2   40   19    0     122.251     -5.836      0.043     -0.190      0.300
 C1   N1 #2      C2     2   40    2    0     113.520     -7.131      0.040     -0.217      0.300
 C2   N1 #2      C1     2   40    2    0     113.520     -7.131      0.043     -0.232      0.300
 N1   C1 #3      H1    40    2    5    0     116.651      4.329      0.040      0.203      0.463
 H1   C1 #3      N1     5    2   40    0     116.651      4.329      0.002      0.001      0.070
 N1   C1 #3      C2B   40    2    2    0     123.177     -3.653      0.040     -0.145      0.390
 C2B  C1 #3      N1     2    2   40    0     123.177     -3.653      0.015     -0.039      0.289
 H1   C1 #3      C2B    5    2    2    0     120.173     -0.831      0.002     -0.001      0.157
 C2B  C1 #3      H1     2    2    5    0     120.173     -0.831      0.015     -0.006      0.207
 N1   C2 #4      H2    40    2    5    0     116.148      3.826      0.043      0.192      0.463
 H2   C2 #4      N1     5    2   40    0     116.148      3.826      0.003      0.002      0.070
 N1   C2 #4      C1B   40    2    2    0     123.302     -3.528      0.043     -0.149      0.390
 C1B  C2 #4      N1     2    2   40    0     123.302     -3.528      0.015     -0.038      0.289
 H2   C2 #4      C1B    5    2    2    0     120.550     -0.454      0.003     -0.001      0.157
 C1B  C2 #4      H2     2    2    5    0     120.550     -0.454      0.015     -0.003      0.207
 SI1  C3 #5      H31   19    1    5    0     111.332     -1.863      0.032     -0.053      0.350
 H31  C3 #5      SI1    5    1   19    0     111.332     -1.863      0.001      0.000      0.050
 SI1  C3 #5      H32   19    1    5    0     111.333     -1.862      0.032     -0.053      0.350
 H32  C3 #5      SI1    5    1   19    0     111.333     -1.862      0.001      0.000      0.050
 SI1  C3 #5      H33   19    1    5    0     110.510     -2.685      0.032     -0.076      0.350
 H33  C3 #5      SI1    5    1   19    0     110.510     -2.685      0.002     -0.001      0.050
 H31  C3 #5      H32    5    1    5    0     108.274     -0.562      0.001      0.000      0.115
 H32  C3 #5      H31    5    1    5    0     108.274     -0.562      0.001      0.000      0.115
 H31  C3 #5      H33    5    1    5    0     107.617     -1.219      0.001      0.000      0.115
 H33  C3 #5      H31    5    1    5    0     107.617     -1.219      0.002     -0.001      0.115
 H32  C3 #5      H33    5    1    5    0     107.617     -1.219      0.001      0.000      0.115
 H33  C3 #5      H32    5    1    5    0     107.617     -1.219      0.002     -0.001      0.115
 SI1  C4 #6      H41   19    1    5    0     111.314     -1.881      0.035     -0.058      0.350
 H41  C4 #6      SI1    5    1   19    0     111.314     -1.881      0.001      0.000      0.050
 SI1  C4 #6      H42   19    1    5    0     110.922     -2.273      0.035     -0.070      0.350
 H42  C4 #6      SI1    5    1   19    0     110.922     -2.273      0.001      0.000      0.050
 SI1  C4 #6      H43   19    1    5    0     110.669     -2.526      0.035     -0.078      0.350
 H43  C4 #6      SI1    5    1   19    0     110.669     -2.526      0.001      0.000      0.050
 H41  C4 #6      H42    5    1    5    0     108.054     -0.782      0.001      0.000      0.115
 H42  C4 #6      H41    5    1    5    0     108.054     -0.782      0.001      0.000      0.115
 H41  C4 #6      H43    5    1    5    0     107.818     -1.018      0.001      0.000      0.115
 H43  C4 #6      H41    5    1    5    0     107.818     -1.018      0.001      0.000      0.115
 H42  C4 #6      H43    5    1    5    0     107.927     -0.909      0.001      0.000      0.115
 H43  C4 #6      H42    5    1    5    0     107.927     -0.909      0.001      0.000      0.115
 SI1  C5 #7      H51   19    1    5    0     110.920     -2.275      0.035     -0.070      0.350
 H51  C5 #7      SI1    5    1   19    0     110.920     -2.275      0.001      0.000      0.050
 SI1  C5 #7      H52   19    1    5    0     111.315     -1.880      0.035     -0.058      0.350
 H52  C5 #7      SI1    5    1   19    0     111.315     -1.880      0.001      0.000      0.050
 SI1  C5 #7      H53   19    1    5    0     110.671     -2.524      0.035     -0.078      0.350
 H53  C5 #7      SI1    5    1   19    0     110.671     -2.524      0.001      0.000      0.050
 H51  C5 #7      H52    5    1    5    0     108.049     -0.787      0.001      0.000      0.115
 H52  C5 #7      H51    5    1    5    0     108.049     -0.787      0.001      0.000      0.115
 H51  C5 #7      H53    5    1    5    0     107.928     -0.908      0.001      0.000      0.115
 H53  C5 #7      H51    5    1    5    0     107.928     -0.908      0.001      0.000      0.115
 H52  C5 #7      H53    5    1    5    0     107.820     -1.016      0.001      0.000      0.115
 H53  C5 #7      H52    5    1    5    0     107.820     -1.016      0.001      0.000      0.115
 C1   C2B #19    N1B    2    2   40    0     123.304     -3.526      0.015     -0.038      0.289
 N1B  C2B #19    C1    40    2    2    0     123.304     -3.526      0.043     -0.149      0.390
 C1   C2B #19    H2B    2    2    5    0     120.547     -0.457      0.015     -0.004      0.207
 H2B  C2B #19    C1     5    2    2    0     120.547     -0.457      0.003     -0.001      0.157
 N1B  C2B #19    H2B   40    2    5    0     116.150      3.828      0.043      0.192      0.463
 H2B  C2B #19    N1B    5    2   40    0     116.150      3.828      0.003      0.002      0.070
 C2   C1B #20    N1B    2    2   40    0     123.180     -3.650      0.015     -0.039      0.289
 N1B  C1B #20    C2    40    2    2    0     123.180     -3.650      0.040     -0.144      0.390
 C2   C1B #20    H1B    2    2    5    0     120.171     -0.833      0.015     -0.006      0.207
 H1B  C1B #20    C2     5    2    2    0     120.171     -0.833      0.002     -0.001      0.157
 N1B  C1B #20    H1B   40    2    5    0     116.650      4.328      0.040      0.203      0.463
 H1B  C1B #20    N1B    5    2   40    0     116.650      4.328      0.002      0.001      0.070
 C2B  N1B #21    C1B    2   40    2    0     113.518     -7.133      0.043     -0.232      0.300
 C1B  N1B #21    C2B    2   40    2    0     113.518     -7.133      0.040     -0.217      0.300
 C2B  N1B #21    SI1B   2   40   19    0     122.251     -5.836      0.043     -0.190      0.300
 SI1B N1B #21    C2B   19   40    2    0     122.251     -5.836      0.061     -0.446      0.500
 C1B  N1B #21    SI1B   2   40   19    0     124.230     -3.857      0.040     -0.117      0.300
 SI1B N1B #21    C1B   19   40    2    0     124.230     -3.857      0.061     -0.294      0.500
 N1B  SI1B #24   C3B   40   19    1    0     110.696      1.838      0.061      0.084      0.300
 C3B  SI1B #24   N1B    1   19   40    0     110.696      1.838      0.032      0.045      0.300
 N1B  SI1B #24   C4B   40   19    1    0     107.333     -1.525      0.061     -0.070      0.300
 C4B  SI1B #24   N1B    1   19   40    0     107.333     -1.525      0.035     -0.040      0.300
 N1B  SI1B #24   C5B   40   19    1    0     107.334     -1.524      0.061     -0.070      0.300
 C5B  SI1B #24   N1B    1   19   40    0     107.334     -1.524      0.035     -0.040      0.300
 C3B  SI1B #24   C4B    1   19    1    0     110.207     -3.132      0.032     -0.076      0.300
 C4B  SI1B #24   C3B    1   19    1    0     110.207     -3.132      0.035     -0.083      0.300
 C3B  SI1B #24   C5B    1   19    1    0     110.207     -3.132      0.032     -0.076      0.300
 C5B  SI1B #24   C3B    1   19    1    0     110.207     -3.132      0.035     -0.083      0.300
 C4B  SI1B #24   C5B    1   19    1    0     110.990     -2.349      0.035     -0.062      0.300
 C5B  SI1B #24   C4B    1   19    1    0     110.990     -2.349      0.035     -0.062      0.300
 SI1B C3B #25    H31B  19    1    5    0     111.331     -1.864      0.032     -0.053      0.350
 H31B C3B #25    SI1B   5    1   19    0     111.331     -1.864      0.001      0.000      0.050
 SI1B C3B #25    H32B  19    1    5    0     111.332     -1.863      0.032     -0.053      0.350
 H32B C3B #25    SI1B   5    1   19    0     111.332     -1.863      0.001      0.000      0.050
 SI1B C3B #25    H33B  19    1    5    0     110.508     -2.687      0.032     -0.076      0.350
 H33B C3B #25    SI1B   5    1   19    0     110.508     -2.687      0.002     -0.001      0.050
 H31B C3B #25    H32B   5    1    5    0     108.276     -0.560      0.001      0.000      0.115
 H32B C3B #25    H31B   5    1    5    0     108.276     -0.560      0.001      0.000      0.115
 H31B C3B #25    H33B   5    1    5    0     107.618     -1.218      0.001      0.000      0.115
 H33B C3B #25    H31B   5    1    5    0     107.618     -1.218      0.002     -0.001      0.115
 H32B C3B #25    H33B   5    1    5    0     107.618     -1.218      0.001      0.000      0.115
 H33B C3B #25    H32B   5    1    5    0     107.618     -1.218      0.002     -0.001      0.115
 SI1B C4B #26    H41B  19    1    5    0     111.314     -1.881      0.035     -0.058      0.350
 H41B C4B #26    SI1B   5    1   19    0     111.314     -1.881      0.001      0.000      0.050
 SI1B C4B #26    H42B  19    1    5    0     110.922     -2.273      0.035     -0.070      0.350
 H42B C4B #26    SI1B   5    1   19    0     110.922     -2.273      0.001      0.000      0.050
 SI1B C4B #26    H43B  19    1    5    0     110.670     -2.525      0.035     -0.078      0.350
 H43B C4B #26    SI1B   5    1   19    0     110.670     -2.525      0.001      0.000      0.050
 H41B C4B #26    H42B   5    1    5    0     108.054     -0.782      0.001      0.000      0.115
 H42B C4B #26    H41B   5    1    5    0     108.054     -0.782      0.001      0.000      0.115
 H41B C4B #26    H43B   5    1    5    0     107.817     -1.019      0.001      0.000      0.115
 H43B C4B #26    H41B   5    1    5    0     107.817     -1.019      0.001      0.000      0.115
 H42B C4B #26    H43B   5    1    5    0     107.926     -0.910      0.001      0.000      0.115
 H43B C4B #26    H42B   5    1    5    0     107.926     -0.910      0.001      0.000      0.115
 SI1B C5B #27    H51B  19    1    5    0     110.920     -2.275      0.035     -0.070      0.350
 H51B C5B #27    SI1B   5    1   19    0     110.920     -2.275      0.001      0.000      0.050
 SI1B C5B #27    H52B  19    1    5    0     111.315     -1.880      0.035     -0.058      0.350
 H52B C5B #27    SI1B   5    1   19    0     111.315     -1.880      0.001      0.000      0.050
 SI1B C5B #27    H53B  19    1    5    0     110.671     -2.524      0.035     -0.078      0.350
 H53B C5B #27    SI1B   5    1   19    0     110.671     -2.524      0.001      0.000      0.050
 H51B C5B #27    H52B   5    1    5    0     108.049     -0.787      0.001      0.000      0.115
 H52B C5B #27    H51B   5    1    5    0     108.049     -0.787      0.001      0.000      0.115
 H51B C5B #27    H53B   5    1    5    0     107.929     -0.907      0.001      0.000      0.115
 H53B C5B #27    H51B   5    1    5    0     107.929     -0.907      0.001      0.000      0.115
 H52B C5B #27    H53B   5    1    5    0     107.821     -1.015      0.001      0.000      0.115
 H53B C5B #27    H52B   5    1    5    0     107.821     -1.015      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -5.2300


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 SI1  N1   C1   C2 #4         19 40  2  2         0.000       0.000     -0.005
 SI1  N1   C2   C1 #3         19 40  2  2         0.000       0.000     -0.005
 C1   N1   C2   SI1 #1         2 40  2 19         0.000       0.000     -0.005
 N1   C1   H1   C2B #19       40  2  5  2         0.000       0.000      0.012
 N1   C1   C2B  H1 #8         40  2  2  5         0.000       0.000      0.012
 H1   C1   C2B  N1 #2          5  2  2 40         0.000       0.000      0.012
 N1   C2   H2   C1B #20       40  2  5  2         0.000       0.000      0.012
 N1   C2   C1B  H2 #9         40  2  2  5         0.000       0.000      0.012
 H2   C2   C1B  N1 #2          5  2  2 40         0.000       0.000      0.012
 C1   C2B  N1B  H2B #22        2  2 40  5         0.000       0.000      0.012
 C1   C2B  H2B  N1B #21        2  2  5 40         0.000       0.000      0.012
 N1B  C2B  H2B  C1 #3         40  2  5  2         0.000       0.000      0.012
 C2   C1B  N1B  H1B #23        2  2 40  5         0.000       0.000      0.012
 C2   C1B  H1B  N1B #21        2  2  5 40         0.000       0.000      0.012
 N1B  C1B  H1B  C2 #4         40  2  5  2         0.000       0.000      0.012
 C2B  N1B  C1B  SI1B #24       2 40  2 19         0.000       0.000     -0.005
 C2B  N1B  SI1B C1B #20        2 40 19  2         0.000       0.000     -0.005
 C1B  N1B  SI1B C2B #19        2 40 19  2         0.000       0.000     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  N1 #2      C1 #3      H1       19  40   2   5     0      -0.005     0.000   0.000   3.700   0.000
 SI1  N1 #2      C1 #3      C2B      19  40   2   2     0     180.000     0.000   0.000   3.700   0.000
 SI1  N1 #2      C2 #4      H2       19  40   2   5     0       0.001     0.000   0.000   3.700   0.000
 SI1  N1 #2      C2 #4      C1B      19  40   2   2     0    -180.000     0.000   0.000   3.700   0.000
 N1   SI1 #1     C3 #5      H31      40  19   1   5     0     -60.463     0.000   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H32      40  19   1   5     0      60.462     0.000   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H33      40  19   1   5     0    -180.000     0.000   0.000   0.000   0.150
 N1   SI1 #1     C4 #6      H41      40  19   1   5     0     -61.287     0.000   0.000   0.000   0.150
 N1   SI1 #1     C4 #6      H42      40  19   1   5     0      59.065     0.000   0.000   0.000   0.150
 N1   SI1 #1     C4 #6      H43      40  19   1   5     0     178.829     0.000   0.000   0.000   0.150
 N1   SI1 #1     C5 #7      H51      40  19   1   5     0     -59.062     0.000   0.000   0.000   0.150
 N1   SI1 #1     C5 #7      H52      40  19   1   5     0      61.284     0.000   0.000   0.000   0.150
 N1   SI1 #1     C5 #7      H53      40  19   1   5     0    -178.827     0.000   0.000   0.000   0.150
 N1   C1 #3      C2B #19    N1B      40   2   2  40     0      -0.003     0.000   0.000  12.000   0.000
 N1   C1 #3      C2B #19    H2B      40   2   2   5     0     179.998     0.000   0.000  12.000   0.000
 N1   C2 #4      C1B #20    N1B      40   2   2  40     0       0.003     0.000   0.000  12.000   0.000
 N1   C2 #4      C1B #20    H1B      40   2   2   5     0     179.998     0.000   0.000  12.000   0.000
 C1   N1 #2      SI1 #1     C3        2  40  19   1     0       0.003     0.225   0.000   0.000   0.225
 C1   N1 #2      SI1 #1     C4        2  40  19   1     0    -120.310     0.225   0.000   0.000   0.225
 C1   N1 #2      SI1 #1     C5        2  40  19   1     0     120.316     0.225   0.000   0.000   0.225
 C1   N1 #2      C2 #4      H2        2  40   2   5     0     179.998     0.000   0.000   3.700   0.000
 C1   N1 #2      C2 #4      C1B       2  40   2   2     0      -0.003     0.000   0.000   3.700   0.000
 C1   C2B #19    N1B #21    C1B       2   2  40   2     0       0.003     0.000   0.000   3.700   0.000
 C1   C2B #19    N1B #21    SI1B      2   2  40  19     0     180.000     0.000   0.000   3.700   0.000
 C2   N1 #2      SI1 #1     C3        2  40  19   1     0     179.999     0.000   0.000   0.000   0.225
 C2   N1 #2      SI1 #1     C4        2  40  19   1     0      59.686     0.000   0.000   0.000   0.225
 C2   N1 #2      SI1 #1     C5        2  40  19   1     0     -59.688     0.000   0.000   0.000   0.225
 C2   N1 #2      C1 #3      H1        2  40   2   5     0     179.998     0.000   0.000   3.700   0.000
 C2   N1 #2      C1 #3      C2B       2  40   2   2     0       0.003     0.000   0.000   3.700   0.000
 C2   C1B #20    N1B #21    C2B       2   2  40   2     0      -0.003     0.000   0.000   3.700   0.000
 C2   C1B #20    N1B #21    SI1B      2   2  40  19     0    -180.000     0.000   0.000   3.700   0.000
 C3   SI1 #1     C4 #6      H41       1  19   1   5     0     178.090     0.000   0.000   0.000   0.150
 C3   SI1 #1     C4 #6      H42       1  19   1   5     0     -61.558     0.000   0.000   0.000   0.150
 C3   SI1 #1     C4 #6      H43       1  19   1   5     0      58.206     0.000   0.000   0.000   0.150
 C3   SI1 #1     C5 #7      H51       1  19   1   5     0      61.561     0.000   0.000   0.000   0.150
 C3   SI1 #1     C5 #7      H52       1  19   1   5     0    -178.093     0.000   0.000   0.000   0.150
 C3   SI1 #1     C5 #7      H53       1  19   1   5     0     -58.204     0.000   0.000   0.000   0.150
 C4   SI1 #1     C3 #5      H31       1  19   1   5     0      58.120     0.000   0.000   0.000   0.150
 C4   SI1 #1     C3 #5      H32       1  19   1   5     0     179.045     0.000   0.000   0.000   0.150
 C4   SI1 #1     C3 #5      H33       1  19   1   5     0     -61.417     0.000   0.000   0.000   0.150
 C4   SI1 #1     C5 #7      H51       1  19   1   5     0    -176.065     0.002   0.000   0.000   0.150
 C4   SI1 #1     C5 #7      H52       1  19   1   5     0     -55.719     0.002   0.000   0.000   0.150
 C4   SI1 #1     C5 #7      H53       1  19   1   5     0      64.170     0.002   0.000   0.000   0.150
 C5   SI1 #1     C3 #5      H31       1  19   1   5     0    -179.046     0.000   0.000   0.000   0.150
 C5   SI1 #1     C3 #5      H32       1  19   1   5     0     -58.121     0.000   0.000   0.000   0.150
 C5   SI1 #1     C3 #5      H33       1  19   1   5     0      61.417     0.000   0.000   0.000   0.150
 C5   SI1 #1     C4 #6      H41       1  19   1   5     0      55.716     0.002   0.000   0.000   0.150
 C5   SI1 #1     C4 #6      H42       1  19   1   5     0     176.068     0.002   0.000   0.000   0.150
 C5   SI1 #1     C4 #6      H43       1  19   1   5     0     -64.168     0.002   0.000   0.000   0.150
 H1   C1 #3      C2B #19    N1B       5   2   2  40     0    -179.998     0.000   0.000  12.000   0.000
 H1   C1 #3      C2B #19    H2B       5   2   2   5     0       0.003     0.000   0.000  12.000   0.000
 H2   C2 #4      C1B #20    N1B       5   2   2  40     0    -179.998     0.000   0.000  12.000   0.000
 H2   C2 #4      C1B #20    H1B       5   2   2   5     0      -0.003     0.000   0.000  12.000   0.000
 C2B  N1B #21    C1B #20    H1B       2  40   2   5     0    -179.998     0.000   0.000   3.700   0.000
 C2B  N1B #21    SI1B #24   C3B       2  40  19   1     0    -179.999     0.000   0.000   0.000   0.225
 C2B  N1B #21    SI1B #24   C4B       2  40  19   1     0     -59.686     0.000   0.000   0.000   0.225
 C2B  N1B #21    SI1B #24   C5B       2  40  19   1     0      59.688     0.000   0.000   0.000   0.225
 C1B  N1B #21    C2B #19    H2B       2  40   2   5     0    -179.998     0.000   0.000   3.700   0.000
 C1B  N1B #21    SI1B #24   C3B       2  40  19   1     0      -0.003     0.225   0.000   0.000   0.225
 C1B  N1B #21    SI1B #24   C4B       2  40  19   1     0     120.311     0.225   0.000   0.000   0.225
 C1B  N1B #21    SI1B #24   C5B       2  40  19   1     0    -120.315     0.225   0.000   0.000   0.225
 N1B  SI1B #24   C3B #25    H31B     40  19   1   5     0      60.463     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C3B #25    H32B     40  19   1   5     0     -60.463     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C3B #25    H33B     40  19   1   5     0    -180.000     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C4B #26    H41B     40  19   1   5     0      61.287     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C4B #26    H42B     40  19   1   5     0     -59.065     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C4B #26    H43B     40  19   1   5     0    -178.829     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C5B #27    H51B     40  19   1   5     0      59.062     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C5B #27    H52B     40  19   1   5     0     -61.283     0.000   0.000   0.000   0.150
 N1B  SI1B #24   C5B #27    H53B     40  19   1   5     0     178.827     0.000   0.000   0.000   0.150
 H2B  C2B #19    N1B #21    SI1B      5   2  40  19     0      -0.001     0.000   0.000   3.700   0.000
 H1B  C1B #20    N1B #21    SI1B      5   2  40  19     0       0.005     0.000   0.000   3.700   0.000
 C3B  SI1B #24   C4B #26    H41B      1  19   1   5     0    -178.090     0.000   0.000   0.000   0.150
 C3B  SI1B #24   C4B #26    H42B      1  19   1   5     0      61.558     0.000   0.000   0.000   0.150
 C3B  SI1B #24   C4B #26    H43B      1  19   1   5     0     -58.206     0.000   0.000   0.000   0.150
 C3B  SI1B #24   C5B #27    H51B      1  19   1   5     0     -61.562     0.000   0.000   0.000   0.150
 C3B  SI1B #24   C5B #27    H52B      1  19   1   5     0     178.093     0.000   0.000   0.000   0.150
 C3B  SI1B #24   C5B #27    H53B      1  19   1   5     0      58.204     0.000   0.000   0.000   0.150
 C4B  SI1B #24   C3B #25    H31B      1  19   1   5     0     -58.120     0.000   0.000   0.000   0.150
 C4B  SI1B #24   C3B #25    H32B      1  19   1   5     0    -179.045     0.000   0.000   0.000   0.150
 C4B  SI1B #24   C3B #25    H33B      1  19   1   5     0      61.417     0.000   0.000   0.000   0.150
 C4B  SI1B #24   C5B #27    H51B      1  19   1   5     0     176.064     0.002   0.000   0.000   0.150
 C4B  SI1B #24   C5B #27    H52B      1  19   1   5     0      55.719     0.002   0.000   0.000   0.150
 C4B  SI1B #24   C5B #27    H53B      1  19   1   5     0     -64.170     0.002   0.000   0.000   0.150
 C5B  SI1B #24   C3B #25    H31B      1  19   1   5     0     179.046     0.000   0.000   0.000   0.150
 C5B  SI1B #24   C3B #25    H32B      1  19   1   5     0      58.121     0.000   0.000   0.000   0.150
 C5B  SI1B #24   C3B #25    H33B      1  19   1   5     0     -61.416     0.000   0.000   0.000   0.150
 C5B  SI1B #24   C4B #26    H41B      1  19   1   5     0     -55.716     0.002   0.000   0.000   0.150
 C5B  SI1B #24   C4B #26    H42B      1  19   1   5     0    -176.068     0.002   0.000   0.000   0.150
 C5B  SI1B #24   C4B #26    H43B      1  19   1   5     0      64.168     0.002   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =     1.3791


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.406    17.793    44.454   -26.661    17.234     1.379

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      C1 #3       3.250    0.417    0.995   -0.578    0.304  4.075  0.067 
 C3 #5      C2 #4       4.314   -0.060    0.032   -0.092    0.230  4.075  0.067 
 C4 #6      C1 #3       4.026   -0.066    0.078   -0.144    0.246  4.075  0.067 
 C4 #6      C2 #4       3.434    0.133    0.537   -0.405    0.288  4.075  0.067 
 C5 #7      C1 #3       4.026   -0.066    0.078   -0.144    0.246  4.075  0.067 
 C5 #7      C2 #4       3.434    0.133    0.537   -0.405    0.288  4.075  0.067 
 H1 #8      SI1 #1      2.918    1.591    2.391   -0.800    7.545  4.290  0.033 
 H1 #8      C2 #4       3.345    0.005    0.117   -0.111   -0.550  3.793  0.025 
 H1 #8      C3 #5       2.696    0.444    0.808   -0.364   -1.460  3.599  0.028 
 H2 #9      SI1 #1      2.868    1.890    2.783   -0.893    7.674  4.290  0.033 
 H2 #9      C1 #3       3.342    0.006    0.118   -0.112   -0.551  3.793  0.025 
 H2 #9      C4 #6       3.169    0.007    0.136   -0.129   -1.246  3.599  0.028 
 H2 #9      C5 #7       3.169    0.007    0.136   -0.129   -1.246  3.599  0.028 
 H31 #10    N1 #2       3.217   -0.009    0.106   -0.116    0.000  3.563  0.030 
 H31 #10    C1 #3       3.207    0.045    0.191   -0.146    0.000  3.793  0.025 
 H31 #10    C4 #6       3.264   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H31 #10    H1 #8       2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H32 #11    N1 #2       3.217   -0.009    0.106   -0.116    0.000  3.563  0.030 
 H32 #11    C1 #3       3.207    0.045    0.191   -0.146    0.000  3.793  0.025 
 H32 #11    C5 #7       3.264   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H32 #11    H1 #8       2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H33 #12    C4 #6       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H33 #12    C5 #7       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H41 #13    N1 #2       3.152    0.004    0.136   -0.132    0.000  3.563  0.030 
 H41 #13    C2 #4       3.201    0.047    0.195   -0.148    0.000  3.793  0.025 
 H41 #13    C5 #7       3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H41 #13    H2 #9       2.641    0.000    0.093   -0.093    0.000  2.970  0.022 
 H42 #14    N1 #2       3.127    0.010    0.149   -0.139    0.000  3.563  0.030 
 H42 #14    C1 #3       3.971   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H42 #14    C2 #4       3.700   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H42 #14    C3 #5       3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H42 #14    H31 #10     3.118   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H43 #15    N1 #2       3.863   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H43 #15    C3 #5       3.255   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H43 #15    C5 #7       3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H43 #15    H33 #12     3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H51 #16    N1 #2       3.127    0.010    0.149   -0.139    0.000  3.563  0.030 
 H51 #16    C1 #3       3.971   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H51 #16    C2 #4       3.700   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H51 #16    C3 #5       3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H51 #16    H32 #11     3.118   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H52 #17    N1 #2       3.152    0.004    0.136   -0.132    0.000  3.563  0.030 
 H52 #17    C2 #4       3.201    0.047    0.195   -0.148    0.000  3.793  0.025 
 H52 #17    C4 #6       3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H52 #17    H2 #9       2.641    0.000    0.093   -0.093    0.000  2.970  0.022 
 H52 #17    H41 #13     3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H53 #18    N1 #2       3.863   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H53 #18    C3 #5       3.255   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H53 #18    C4 #6       3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H53 #18    H33 #12     3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 C2B #19    SI1 #1      4.052    0.007    0.522   -0.515   -1.820  4.568  0.118 
 C2B #19    C2 #4       2.717    5.166    7.379   -2.213    0.225  4.193  0.068 
 C2B #19    C3 #5       4.585   -0.047    0.014   -0.061    0.288  4.075  0.067 
 C2B #19    H2 #9       3.803   -0.025    0.024   -0.048   -0.646  3.793  0.025 
 C1B #20    SI1 #1      4.037    0.018    0.545   -0.527   -1.827  4.568  0.118 
 C1B #20    C1 #3       2.721    5.095    7.287   -2.192    0.225  4.193  0.068 
 C1B #20    C4 #6       4.676   -0.043    0.011   -0.054    0.283  4.075  0.067 
 C1B #20    C5 #7       4.676   -0.043    0.011   -0.054    0.283  4.075  0.067 
 C1B #20    H1 #8       3.806   -0.025    0.024   -0.048   -0.646  3.793  0.025 
 N1B #21    SI1 #1      4.642   -0.102    0.067   -0.169  -23.674  4.477  0.107 
 N1B #21    N1 #2       2.896    1.239    2.215   -0.975   26.326  3.890  0.072 
 N1B #21    H1 #8       3.408   -0.027    0.052   -0.080   -6.029  3.563  0.030 
 N1B #21    H2 #9       3.408   -0.027    0.052   -0.079   -6.028  3.563  0.030 
 H2B #22    N1 #2       3.408   -0.027    0.052   -0.079   -6.028  3.563  0.030 
 H2B #22    C2 #4       3.803   -0.025    0.024   -0.048   -0.646  3.793  0.025 
 H2B #22    H1 #8       2.445    0.075    0.227   -0.153    2.246  2.970  0.022 
 H2B #22    C1B #20     3.342    0.006    0.118   -0.112   -0.551  3.793  0.025 
 H1B #23    N1 #2       3.408   -0.027    0.052   -0.080   -6.029  3.563  0.030 
 H1B #23    C1 #3       3.806   -0.025    0.024   -0.048   -0.646  3.793  0.025 
 H1B #23    H2 #9       2.445    0.075    0.227   -0.153    2.246  2.970  0.022 
 H1B #23    C2B #19     3.345    0.005    0.117   -0.111   -0.550  3.793  0.025 
 SI1B #24   N1 #2       4.642   -0.102    0.067   -0.169  -23.674  4.477  0.107 
 SI1B #24   C1 #3       4.037    0.018    0.545   -0.527   -1.827  4.568  0.118 
 SI1B #24   C2 #4       4.052    0.007    0.522   -0.515   -1.820  4.568  0.118 
 SI1B #24   H2B #22     2.868    1.890    2.783   -0.893    7.674  4.290  0.033 
 SI1B #24   H1B #23     2.918    1.591    2.391   -0.800    7.545  4.290  0.033 
 C3B #25    C2 #4       4.585   -0.047    0.014   -0.061    0.288  4.075  0.067 
 C3B #25    C2B #19     4.314   -0.060    0.032   -0.092    0.230  4.075  0.067 
 C3B #25    C1B #20     3.250    0.417    0.995   -0.578    0.304  4.075  0.067 
 C3B #25    H1B #23     2.696    0.444    0.808   -0.364   -1.460  3.599  0.028 
 C4B #26    C1 #3       4.676   -0.043    0.011   -0.054    0.283  4.075  0.067 
 C4B #26    C2B #19     3.434    0.133    0.537   -0.405    0.288  4.075  0.067 
 C4B #26    C1B #20     4.026   -0.066    0.078   -0.144    0.246  4.075  0.067 
 C4B #26    H2B #22     3.169    0.007    0.136   -0.129   -1.246  3.599  0.028 
 C5B #27    C1 #3       4.676   -0.043    0.011   -0.054    0.283  4.075  0.067 
 C5B #27    C2B #19     3.434    0.133    0.537   -0.405    0.288  4.075  0.067 
 C5B #27    C1B #20     4.026   -0.066    0.078   -0.144    0.246  4.075  0.067 
 C5B #27    H2B #22     3.169    0.007    0.136   -0.129   -1.246  3.599  0.028 
 H31B #28   C1B #20     3.207    0.045    0.191   -0.146    0.000  3.793  0.025 
 H31B #28   N1B #21     3.217   -0.009    0.106   -0.116    0.000  3.563  0.030 
 H31B #28   H1B #23     2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H31B #28   C4B #26     3.264   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H32B #29   C1B #20     3.207    0.045    0.191   -0.146    0.000  3.793  0.025 
 H32B #29   N1B #21     3.217   -0.009    0.106   -0.116    0.000  3.563  0.030 
 H32B #29   H1B #23     2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H32B #29   C5B #27     3.264   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H33B #30   C4B #26     3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H33B #30   C5B #27     3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H41B #31   C2B #19     3.201    0.047    0.195   -0.148    0.000  3.793  0.025 
 H41B #31   N1B #21     3.152    0.004    0.136   -0.132    0.000  3.563  0.030 
 H41B #31   H2B #22     2.641    0.000    0.093   -0.093    0.000  2.970  0.022 
 H41B #31   C5B #27     3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H42B #32   C2B #19     3.700   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H42B #32   C1B #20     3.971   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H42B #32   N1B #21     3.127    0.010    0.149   -0.139    0.000  3.563  0.030 
 H42B #32   C3B #25     3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H42B #32   H31B #28    3.118   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H43B #33   N1B #21     3.863   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H43B #33   C3B #25     3.255   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H43B #33   C5B #27     3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H43B #33   H33B #30    3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H51B #34   C2B #19     3.700   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H51B #34   C1B #20     3.971   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H51B #34   N1B #21     3.127    0.010    0.149   -0.139    0.000  3.563  0.030 
 H51B #34   C3B #25     3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H51B #34   H32B #29    3.118   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H52B #35   C2B #19     3.201    0.047    0.195   -0.148    0.000  3.793  0.025 
 H52B #35   N1B #21     3.152    0.004    0.136   -0.132    0.000  3.563  0.030 
 H52B #35   H2B #22     2.641    0.000    0.093   -0.093    0.000  2.970  0.022 
 H52B #35   C4B #26     3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H52B #35   H41B #31    3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H53B #36   N1B #21     3.863   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H53B #36   C3B #25     3.255   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H53B #36   C4B #26     3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H53B #36   H33B #30    3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEXCIS

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C1 #2         3    C2 #3        20    C3 #4        20
 N1 #5        10    C4 #6         1    C5 #7         1    O2 #8         6
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14      37    H2 #15        5    H3 #16        5
 H1 #17       28    H4 #18        5    H15 #19       5    H25 #20       5
 H35 #21       5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H5 #27       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   C1 #2       C=ON   C2 #3       CR4R   C3 #4       CR4R
 N1 #5       NC=O   C4 #6       CR     C5 #7       CR     O2 #8       OR  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CB     H2 #15      HC     H3 #16      HC  
 H1 #17      HNCO   H4 #18      HC     H15 #19     HC     H25 #20     HC  
 H35 #21     HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H5 #27      HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C1 #2      0.577    C2 #3      0.053    C3 #4      0.333
 N1 #5     -0.655    C4 #6      0.280    C5 #7      0.000    O2 #8     -0.680
 C6 #9     -0.108    C7 #10    -0.150    C8 #11    -0.150    C9 #12    -0.150
 C10 #13   -0.150    C11 #14   -0.150    H2 #15     0.000    H3 #16     0.000
 H1 #17     0.370    H4 #18     0.000    H15 #19    0.000    H25 #20    0.000
 H35 #21    0.000    H7 #22     0.150    H8 #23     0.150    H9 #24     0.150
 H10 #25    0.150    H11 #26    0.150    H5 #27     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 N1 #5      0.000    C4 #6      0.000    C5 #7      0.000    O2 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H2 #15     0.000    H3 #16     0.000
 H1 #17     0.000    H4 #18     0.000    H15 #19    0.000    H25 #20    0.000
 H35 #21    0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H5 #27     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -6.20874
 
 Bond Stretching          4.06714
 Angle Bending            7.34946
 Out-of-Plane Bending    -2.75994
 Stretch-Bend            -2.51099
 Bond Torsion
     Rotatable Bonds     -0.19983
     Ring Bonds           5.75315
     Total Torsion        5.55331
 Nonbonded
     vdW Repulsion       43.06924
     vdW Attraction     -25.34622
     Net vdW             17.72302
 Electrostatic          -35.63074
 
     RMS gradient =  2.17E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          7    3     0      1.206    1.222   -0.016     0.240    12.950
 C1 #2      C2 #3          3   20     0      1.544    1.530    0.014     0.047     3.298
 C1 #2      N1 #5          3   10     0      1.363    1.369   -0.006     0.013     5.829
 C2 #3      C3 #4         20   20     0      1.564    1.526    0.038     0.349     3.663
 C2 #3      C4 #6         20    1     0      1.519    1.504    0.015     0.072     4.650
 C2 #3      H2 #15        20    5     0      1.101    1.093    0.008     0.021     4.852
 C3 #4      N1 #5         20   10     0      1.478    1.456    0.022     0.141     4.240
 C3 #4      C6 #9         20   37     0      1.592    1.516    0.076     1.344     3.740
 C3 #4      H3 #16        20    5     0      1.100    1.093    0.007     0.016     4.852
 N1 #5      H1 #17        10   28     0      1.011    1.015   -0.004     0.006     6.663
 C4 #6      C5 #7          1    1     0      1.523    1.508    0.015     0.063     4.258
 C4 #6      O2 #8          1    6     0      1.428    1.418    0.010     0.036     5.047
 C4 #6      H4 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #7      H15 #19        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #7      H25 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #7      H35 #21        1    5     0      1.095    1.093    0.002     0.002     4.766
 O2 #8      H5 #27         6   21     0      0.973    0.972    0.001     0.001     7.794
 C6 #9      C7 #10        37   37     0      1.411    1.374    0.037     0.506     5.573
 C6 #9      C11 #14       37   37     0      1.412    1.374    0.038     0.531     5.573
 C7 #10     C8 #11        37   37     0      1.398    1.374    0.024     0.223     5.573
 C7 #10     H7 #22        37    5     0      1.089    1.084    0.005     0.011     5.306
 C8 #11     C9 #12        37   37     0      1.390    1.374    0.016     0.094     5.573
 C8 #11     H8 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #12     C10 #13       37   37     0      1.390    1.374    0.016     0.096     5.573
 C9 #12     H9 #24        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #13    C11 #14       37   37     0      1.398    1.374    0.024     0.227     5.573
 C10 #13    H10 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #14    H11 #26       37    5     0      1.090    1.084    0.006     0.012     5.306

      TOTAL BOND STRAIN ENERGY =     4.0671


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      C2     7    3   20    0     139.400    129.492      9.908      1.428      0.713
 O1   C1 #2      N1     7    3   10    0     128.848    127.152      1.696      0.057      0.907
 C2   C1 #2      N1    20    3   10    4      91.622     92.724     -1.102      0.036      1.338
 C1   C2 #3      C3     3   20   20    4      83.432     88.961     -5.529      1.061      1.524
 C1   C2 #3      C4     3   20    1    0     116.040    114.940      1.100      0.024      0.906
 C1   C2 #3      H2     3   20    5    0     111.049    112.989     -1.940      0.052      0.624
 C3   C2 #3      C4    20   20    1    0     120.440    113.313      7.127      0.531      0.502
 C3   C2 #3      H2    20   20    5    0     112.171    113.940     -1.769      0.039      0.564
 C4   C2 #3      H2     1   20    5    0     110.998    114.057     -3.059      0.087      0.417
 C2   C3 #4      N1    20   20   10    4      86.688     87.497     -0.809      0.021      1.468
 C2   C3 #4      C6    20   20   37    0     121.827    119.709      2.118      0.081      0.833
 C2   C3 #4      H3    20   20    5    0     110.857    113.940     -3.083      0.120      0.564
 N1   C3 #4      C6    10   20   37    0     115.221    117.360     -2.139      0.098      0.963
 N1   C3 #4      H3    10   20    5    0     109.017    112.010     -2.993      0.133      0.663
 C6   C3 #4      H3    37   20    5    0     110.776    115.670     -4.894      0.300      0.552
 C1   N1 #5      C3     3   10   20    4      93.331     93.349     -0.018      0.000      1.371
 C1   N1 #5      H1     3   10   28    0     115.928    120.277     -4.349      0.246      0.575
 C3   N1 #5      H1    20   10   28    0     127.037    123.394      3.643      0.157      0.555
 C2   C4 #6      C5    20    1    1    0     110.913    108.659      2.254      0.112      1.021
 C2   C4 #6      O2    20    1    6    0     108.346    108.202      0.144      0.001      1.293
 C2   C4 #6      H4    20    1    5    0     111.750    111.000      0.750      0.009      0.706
 C5   C4 #6      O2     1    1    6    0     107.283    108.133     -0.850      0.016      0.992
 C5   C4 #6      H4     1    1    5    0     110.477    110.549     -0.072      0.000      0.636
 O2   C4 #6      H4     6    1    5    0     107.896    108.577     -0.681      0.008      0.781
 C4   C5 #7      H15    1    1    5    0     112.189    110.549      1.640      0.037      0.636
 C4   C5 #7      H25    1    1    5    0     110.894    110.549      0.345      0.002      0.636
 C4   C5 #7      H35    1    1    5    0     110.440    110.549     -0.109      0.000      0.636
 H15  C5 #7      H25    5    1    5    0     108.060    108.836     -0.776      0.007      0.516
 H15  C5 #7      H35    5    1    5    0     108.365    108.836     -0.471      0.003      0.516
 H25  C5 #7      H35    5    1    5    0     106.690    108.836     -2.146      0.053      0.516
 C4   O2 #8      H5     1    6   21    0     107.738    106.503      1.235      0.026      0.793
 C3   C6 #9      C7    20   37   37    0     120.872    129.614     -8.742      1.323      0.744
 C3   C6 #9      C11   20   37   37    0     123.212    129.614     -6.402      0.698      0.744
 C7   C6 #9      C11   37   37   37    0     115.916    119.977     -4.061      0.249      0.669
 C6   C7 #10     C8    37   37   37    0     122.281    119.977      2.304      0.077      0.669
 C6   C7 #10     H7    37   37    5    0     119.290    120.571     -1.281      0.020      0.563
 C8   C7 #10     H7    37   37    5    0     118.429    120.571     -2.142      0.057      0.563
 C7   C8 #11     C9    37   37   37    0     119.983    119.977      0.006      0.000      0.669
 C7   C8 #11     H8    37   37    5    0     119.982    120.571     -0.589      0.004      0.563
 C9   C8 #11     H8    37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C8   C9 #12     C10   37   37   37    0     119.591    119.977     -0.386      0.002      0.669
 C8   C9 #12     H9    37   37    5    0     120.218    120.571     -0.353      0.002      0.563
 C10  C9 #12     H9    37   37    5    0     120.190    120.571     -0.381      0.002      0.563
 C9   C10 #13    C11   37   37   37    0     120.041    119.977      0.064      0.000      0.669
 C9   C10 #13    H10   37   37    5    0     120.044    120.571     -0.527      0.003      0.563
 C11  C10 #13    H10   37   37    5    0     119.914    120.571     -0.657      0.005      0.563
 C6   C11 #14    C10   37   37   37    0     122.185    119.977      2.208      0.070      0.669
 C6   C11 #14    H11   37   37    5    0     119.793    120.571     -0.778      0.008      0.563
 C10  C11 #14    H11   37   37    5    0     118.022    120.571     -2.549      0.082      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.3495


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      C2     7    3   20    0     139.400      9.908     -0.016     -0.340      0.865
 C2   C1 #2      O1    20    3    7    0     139.400      9.908      0.014     -0.064     -0.181
 O1   C1 #2      N1     7    3   10    0     128.848      1.696     -0.016     -0.052      0.771
 N1   C1 #2      O1    10    3    7    0     128.848      1.696     -0.006     -0.008      0.353
 C2   C1 #2      N1    20    3   10    4      91.622     -1.102      0.014     -0.012      0.300
 N1   C1 #2      C2    10    3   20    4      91.622     -1.102     -0.006      0.005      0.300
 C1   C2 #3      C3     3   20   20    4      83.432     -5.529      0.014     -0.120      0.607
 C3   C2 #3      C1    20   20    3    4      83.432     -5.529      0.038     -0.229      0.437
 C1   C2 #3      C4     3   20    1    0     116.040      1.100      0.014      0.012      0.300
 C4   C2 #3      C1     1   20    3    0     116.040      1.100      0.015      0.012      0.300
 C1   C2 #3      H2     3   20    5    0     111.049     -1.940      0.014      0.003     -0.049
 H2   C2 #3      C1     5   20    3    0     111.049     -1.940      0.008     -0.007      0.171
 C3   C2 #3      C4    20   20    1    0     120.440      7.127      0.038      0.003      0.004
 C4   C2 #3      C3     1   20   20    0     120.440      7.127      0.015      0.048      0.179
 C3   C2 #3      H2    20   20    5    0     112.171     -1.769      0.038     -0.013      0.079
 H2   C2 #3      C3     5   20   20    0     112.171     -1.769      0.008     -0.004      0.101
 C4   C2 #3      H2     1   20    5    0     110.998     -3.059      0.015     -0.033      0.290
 H2   C2 #3      C4     5   20    1    0     110.998     -3.059      0.008     -0.006      0.098
 C2   C3 #4      N1    20   20   10    4      86.688     -0.809      0.038     -0.023      0.300
 N1   C3 #4      C2    10   20   20    4      86.688     -0.809      0.022     -0.013      0.300
 C2   C3 #4      C6    20   20   37    0     121.827      2.118      0.038      0.060      0.300
 C6   C3 #4      C2    37   20   20    0     121.827      2.118      0.076      0.122      0.300
 C2   C3 #4      H3    20   20    5    0     110.857     -3.083      0.038     -0.023      0.079
 H3   C3 #4      C2     5   20   20    0     110.857     -3.083      0.007     -0.005      0.101
 N1   C3 #4      C6    10   20   37    0     115.221     -2.139      0.022     -0.035      0.300
 C6   C3 #4      N1    37   20   10    0     115.221     -2.139      0.076     -0.123      0.300
 N1   C3 #4      H3    10   20    5    0     109.017     -2.993      0.022     -0.050      0.300
 H3   C3 #4      N1     5   20   10    0     109.017     -2.993      0.007     -0.005      0.100
 C6   C3 #4      H3    37   20    5    0     110.776     -4.894      0.076     -0.281      0.300
 H3   C3 #4      C6     5   20   37    0     110.776     -4.894      0.007     -0.009      0.100
 C1   N1 #5      C3     3   10   20    4      93.331     -0.018     -0.006      0.000      0.300
 C3   N1 #5      C1    20   10    3    4      93.331     -0.018      0.022      0.000      0.300
 C1   N1 #5      H1     3   10   28    0     115.928     -4.349     -0.006      0.008      0.137
 H1   N1 #5      C1    28   10    3    0     115.928     -4.349     -0.004      0.003      0.066
 C3   N1 #5      H1    20   10   28    0     127.037      3.643      0.022      0.060      0.300
 H1   N1 #5      C3    28   10   20    0     127.037      3.643     -0.004     -0.003      0.100
 C2   C4 #6      C5    20    1    1    0     110.913      2.254      0.015      0.025      0.300
 C5   C4 #6      C2     1    1   20    0     110.913      2.254      0.015      0.025      0.300
 C2   C4 #6      O2    20    1    6    0     108.346      0.144      0.015      0.002      0.300
 O2   C4 #6      C2     6    1   20    0     108.346      0.144      0.010      0.001      0.300
 C2   C4 #6      H4    20    1    5    0     111.750      0.750      0.015      0.009      0.327
 H4   C4 #6      C2     5    1   20    0     111.750      0.750      0.001      0.000      0.069
 C5   C4 #6      O2     1    1    6    0     107.283     -0.850      0.015     -0.005      0.173
 O2   C4 #6      C5     6    1    1    0     107.283     -0.850      0.010     -0.009      0.417
 C5   C4 #6      H4     1    1    5    0     110.477     -0.072      0.015     -0.001      0.227
 H4   C4 #6      C5     5    1    1    0     110.477     -0.072      0.001      0.000      0.070
 O2   C4 #6      H4     6    1    5    0     107.896     -0.681      0.010     -0.008      0.436
 H4   C4 #6      O2     5    1    6    0     107.896     -0.681      0.001      0.000      0.013
 C4   C5 #7      H15    1    1    5    0     112.189      1.640      0.015      0.014      0.227
 H15  C5 #7      C4     5    1    1    0     112.189      1.640     -0.001      0.000      0.070
 C4   C5 #7      H25    1    1    5    0     110.894      0.345      0.015      0.003      0.227
 H25  C5 #7      C4     5    1    1    0     110.894      0.345      0.003      0.000      0.070
 C4   C5 #7      H35    1    1    5    0     110.440     -0.109      0.015     -0.001      0.227
 H35  C5 #7      C4     5    1    1    0     110.440     -0.109      0.002      0.000      0.070
 H15  C5 #7      H25    5    1    5    0     108.060     -0.776     -0.001      0.000      0.115
 H25  C5 #7      H15    5    1    5    0     108.060     -0.776      0.003     -0.001      0.115
 H15  C5 #7      H35    5    1    5    0     108.365     -0.471     -0.001      0.000      0.115
 H35  C5 #7      H15    5    1    5    0     108.365     -0.471      0.002      0.000      0.115
 H25  C5 #7      H35    5    1    5    0     106.690     -2.146      0.003     -0.002      0.115
 H35  C5 #7      H25    5    1    5    0     106.690     -2.146      0.002     -0.001      0.115
 C4   O2 #8      H5     1    6   21    0     107.738      1.235      0.010      0.008      0.256
 H5   O2 #8      C4    21    6    1    0     107.738      1.235      0.001      0.000      0.143
 C3   C6 #9      C7    20   37   37    0     120.872     -8.742      0.076     -0.502      0.300
 C7   C6 #9      C3    37   37   20    0     120.872     -8.742      0.037     -0.243      0.300
 C3   C6 #9      C11   20   37   37    0     123.212     -6.402      0.076     -0.367      0.300
 C11  C6 #9      C3    37   37   20    0     123.212     -6.402      0.038     -0.182      0.300
 C7   C6 #9      C11   37   37   37    0     115.916     -4.061      0.037      0.154     -0.411
 C11  C6 #9      C7    37   37   37    0     115.916     -4.061      0.038      0.158     -0.411
 C6   C7 #10     C8    37   37   37    0     122.281      2.304      0.037     -0.088     -0.411
 C8   C7 #10     C6    37   37   37    0     122.281      2.304      0.024     -0.057     -0.411
 C6   C7 #10     H7    37   37    5    0     119.290     -1.281      0.037     -0.030      0.250
 H7   C7 #10     C6     5   37   37    0     119.290     -1.281      0.005     -0.005      0.279
 C8   C7 #10     H7    37   37    5    0     118.429     -2.142      0.024     -0.032      0.250
 H7   C7 #10     C8     5   37   37    0     118.429     -2.142      0.005     -0.008      0.279
 C7   C8 #11     C9    37   37   37    0     119.983      0.006      0.024      0.000     -0.411
 C9   C8 #11     C7    37   37   37    0     119.983      0.006      0.016      0.000     -0.411
 C7   C8 #11     H8    37   37    5    0     119.982     -0.589      0.024     -0.009      0.250
 H8   C8 #11     C7     5   37   37    0     119.982     -0.589      0.003     -0.001      0.279
 C9   C8 #11     H8    37   37    5    0     120.034     -0.537      0.016     -0.005      0.250
 H8   C8 #11     C9     5   37   37    0     120.034     -0.537      0.003     -0.001      0.279
 C8   C9 #12     C10   37   37   37    0     119.591     -0.386      0.016      0.006     -0.411
 C10  C9 #12     C8    37   37   37    0     119.591     -0.386      0.016      0.006     -0.411
 C8   C9 #12     H9    37   37    5    0     120.218     -0.353      0.016     -0.003      0.250
 H9   C9 #12     C8     5   37   37    0     120.218     -0.353      0.003     -0.001      0.279
 C10  C9 #12     H9    37   37    5    0     120.190     -0.381      0.016     -0.004      0.250
 H9   C9 #12     C10    5   37   37    0     120.190     -0.381      0.003     -0.001      0.279
 C9   C10 #13    C11   37   37   37    0     120.041      0.064      0.016     -0.001     -0.411
 C11  C10 #13    C9    37   37   37    0     120.041      0.064      0.024     -0.002     -0.411
 C9   C10 #13    H10   37   37    5    0     120.044     -0.527      0.016     -0.005      0.250
 H10  C10 #13    C9     5   37   37    0     120.044     -0.527      0.003     -0.001      0.279
 C11  C10 #13    H10   37   37    5    0     119.914     -0.657      0.024     -0.010      0.250
 H10  C10 #13    C11    5   37   37    0     119.914     -0.657      0.003     -0.002      0.279
 C6   C11 #14    C10   37   37   37    0     122.185      2.208      0.038     -0.086     -0.411
 C10  C11 #14    C6    37   37   37    0     122.185      2.208      0.024     -0.056     -0.411
 C6   C11 #14    H11   37   37    5    0     119.793     -0.778      0.038     -0.018      0.250
 H11  C11 #14    C6     5   37   37    0     119.793     -0.778      0.006     -0.003      0.279
 C10  C11 #14    H11   37   37    5    0     118.022     -2.549      0.024     -0.039      0.250
 H11  C11 #14    C10    5   37   37    0     118.022     -2.549      0.006     -0.010      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.5110


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   N1 #5          7  3 20 10        -4.230       0.051      0.129
 O1   C1   N1   C2 #3          7  3 10 20         3.534       0.035      0.129
 C2   C1   N1   O1 #1         20  3 10  7        -2.753       0.021      0.129
 C1   N1   C3   H1 #17         3 10 20 28       -40.015      -0.702     -0.020
 C1   N1   H1   C3 #4          3 10 28 20        45.540      -0.909     -0.020
 C3   N1   H1   C1 #2         20 10 28  3       -53.527      -1.256     -0.020
 C3   C6   C7   C11 #14       20 37 37 37         0.253       0.000      0.035
 C3   C6   C11  C7 #10        20 37 37 37        -0.260       0.000      0.035
 C7   C6   C11  C3 #4         37 37 37 20         0.242       0.000      0.035
 C6   C7   C8   H7 #22        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #11        37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #9         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H8 #23        37 37 37  5        -0.118       0.000      0.015
 C7   C8   H8   C9 #12        37 37  5 37         0.118       0.000      0.015
 C9   C8   H8   C7 #10        37 37  5 37        -0.119       0.000      0.015
 C8   C9   C10  H9 #24        37 37 37  5        -0.169       0.000      0.015
 C8   C9   H9   C10 #13       37 37  5 37         0.170       0.000      0.015
 C10  C9   H9   C8 #11        37 37  5 37        -0.170       0.000      0.015
 C9   C10  C11  H10 #25       37 37 37  5        -0.096       0.000      0.015
 C9   C10  H10  C11 #14       37 37  5 37         0.096       0.000      0.015
 C11  C10  H10  C9 #12        37 37  5 37        -0.096       0.000      0.015
 C6   C11  C10  H11 #26       37 37 37  5        -0.156       0.000      0.015
 C6   C11  H11  C10 #13       37 37  5 37         0.152       0.000      0.015
 C10  C11  H11  C6 #9         37 37  5 37        -0.150       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.7599


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      C3        7   3  20  20     0     159.141     0.000   0.000   0.000   0.000
 O1   C1 #2      C2 #3      C4        7   3  20   1     0      38.387     0.269   0.000   0.400   0.400
 O1   C1 #2      C2 #3      H2        7   3  20   5     0     -89.592    -0.064   0.000   0.000  -0.131
 O1   C1 #2      N1 #5      C3        7   3  10  20     0    -158.930     0.775   0.000   6.000   0.000
 O1   C1 #2      N1 #5      H1        7   3  10  28     0     -24.569     1.939   1.435   4.975  -0.454
 C1   C2 #3      C3 #4      N1        3  20  20  10     4      15.326     0.000   0.000   0.000   0.000
 C1   C2 #3      C3 #4      C6        3  20  20  37     0    -102.477     0.161   0.000   0.000   0.200
 C1   C2 #3      C3 #4      H3        3  20  20   5     0     124.427     0.082   0.000   0.000   0.083
 C1   C2 #3      C4 #6      C5        3  20   1   1     0     167.891     0.034   0.000   0.000   0.350
 C1   C2 #3      C4 #6      O2        3  20   1   6     0     -74.607     0.049   0.000   0.000   0.350
 C1   C2 #3      C4 #6      H4        3  20   1   5     0      44.135     0.057   0.000   0.000   0.350
 C1   N1 #5      C3 #4      C2        3  10  20  20     4     -17.331     0.000   0.000   0.000   0.000
 C1   N1 #5      C3 #4      C6        3  10  20  37     0     106.493     0.000   0.000   0.000   0.000
 C1   N1 #5      C3 #4      H3        3  10  20   5     0    -128.264     0.000   0.000   0.000   0.000
 C2   C1 #2      N1 #5      C3       20   3  10  20     4      17.534     0.545   0.000   6.000   0.000
 C2   C1 #2      N1 #5      H1       20   3  10  28     0     151.895     1.332   0.000   6.000   0.000
 C2   C3 #4      N1 #5      H1       20  20  10  28     0    -143.673     0.000   0.000   0.000   0.000
 C2   C3 #4      C6 #9      C7       20  20  37  37     0    -116.925     0.000   0.000   0.000   0.000
 C2   C3 #4      C6 #9      C11      20  20  37  37     0      63.378     0.000   0.000   0.000   0.000
 C2   C4 #6      C5 #7      H15      20   1   1   5     0     -62.453     0.001   0.000   0.000   0.300
 C2   C4 #6      C5 #7      H25      20   1   1   5     0      58.484     0.000   0.000   0.000   0.300
 C2   C4 #6      C5 #7      H35      20   1   1   5     0     176.540     0.002   0.000   0.000   0.300
 C2   C4 #6      O2 #8      H5       20   1   6  21     0     168.401     0.018   0.000   0.000   0.200
 C3   C2 #3      C1 #2      N1       20  20   3  10     4     -16.627    -0.247   0.000   0.000  -0.300
 C3   C2 #3      C4 #6      C5       20  20   1   1     0      69.874     0.023   0.000   0.000   0.350
 C3   C2 #3      C4 #6      O2       20  20   1   6     0    -172.624     0.013   0.000   0.000   0.350
 C3   C2 #3      C4 #6      H4       20  20   1   5     0     -53.882     0.009   0.000   0.000   0.361
 C3   C6 #9      C7 #10     C8       20  37  37  37     0     179.849     0.000   0.000   7.000   0.000
 C3   C6 #9      C7 #10     H7       20  37  37   5     0      -0.137     0.000   0.000   7.000   0.000
 C3   C6 #9      C11 #14    C10      20  37  37  37     0    -179.842     0.000   0.000   7.000   0.000
 C3   C6 #9      C11 #14    H11      20  37  37   5     0      -0.022     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #3      C4       10   3  20   1     0    -137.381    -0.242   0.000   0.000  -0.300
 N1   C1 #2      C2 #3      H2       10   3  20   5     0      94.640    -0.186   0.000   0.000  -0.300
 N1   C3 #4      C2 #3      C4       10  20  20   1     0     131.743     0.182   0.000   0.000   0.200
 N1   C3 #4      C2 #3      H2       10  20  20   5     0     -94.764     0.125   0.000   0.000   0.200
 N1   C3 #4      C6 #9      C7       10  20  37  37     0     140.532     0.000   0.000   0.000   0.000
 N1   C3 #4      C6 #9      C11      10  20  37  37     0     -39.165     0.000   0.000   0.000   0.000
 C4   C2 #3      C3 #4      C6        1  20  20  37     0      13.940     0.175   0.000   0.000   0.200
 C4   C2 #3      C3 #4      H3        1  20  20   5     0    -119.157     0.426   0.067   0.081   0.347
 C5   C4 #6      C2 #3      H2        1   1  20   5     0     -64.105     0.004   0.000   0.000   0.350
 C5   C4 #6      O2 #8      H5        1   1   6  21     0     -71.796     0.266   0.000   0.270   0.237
 O2   C4 #6      C2 #3      H2        6   1  20   5     0      53.397     0.010   0.000   0.000   0.350
 O2   C4 #6      C5 #7      H15       6   1   1   5     0     179.397     0.000  -0.654   1.072   0.279
 O2   C4 #6      C5 #7      H25       6   1   1   5     0     -59.666     0.306  -0.654   1.072   0.279
 O2   C4 #6      C5 #7      H35       6   1   1   5     0      58.390     0.280  -0.654   1.072   0.279
 C6   C3 #4      C2 #3      H2       37  20  20   5     0     147.434     0.113   0.000   0.000   0.200
 C6   C3 #4      N1 #5      H1       37  20  10  28     0     -19.849     0.000   0.000   0.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0       0.170     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H8       37  37  37   5     0    -179.967     0.000   0.000   7.000   0.000
 C6   C11 #14    C10 #13    C9       37  37  37  37     0      -0.198     0.000   0.000   7.000   0.000
 C6   C11 #14    C10 #13    H10      37  37  37   5     0     179.913     0.000   0.000   7.000   0.000
 C7   C6 #9      C3 #4      H3       37  37  20   5     0      16.205     0.000   0.000   0.000   0.000
 C7   C6 #9      C11 #14    C10      37  37  37  37     0       0.447     0.000   0.000   7.000   0.000
 C7   C6 #9      C11 #14    H11      37  37  37   5     0    -179.733     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0       0.106     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H9       37  37  37   5     0     179.911     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      C11      37  37  37  37     0      -0.433     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      37  37  37  37     0      -0.092     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H10      37  37  37   5     0     179.797     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H7       37  37  37   5     0    -179.845     0.000   0.000   7.000   0.000
 C9   C10 #13    C11 #14    H11      37  37  37   5     0     179.979     0.000   0.000   7.000   0.000
 C10  C9 #12     C8 #11     H8       37  37  37   5     0    -179.757     0.000   0.000   7.000   0.000
 C11  C6 #9      C3 #4      H3       37  37  20   5     0    -163.492     0.000   0.000   0.000   0.000
 C11  C6 #9      C7 #10     H7       37  37  37   5     0     179.582     0.000   0.000   7.000   0.000
 C11  C10 #13    C9 #12     H9       37  37  37   5     0    -179.897     0.000   0.000   7.000   0.000
 H2   C2 #3      C3 #4      H3        5  20  20   5     0      14.337     0.367   0.000   0.000   0.424
 H2   C2 #3      C4 #6      H4        5  20   1   5     0     172.139     0.014   0.000   0.000   0.344
 H3   C3 #4      N1 #5      H1        5  20  10  28     0     105.394     0.000   0.000   0.000   0.000
 H4   C4 #6      C5 #7      H15       5   1   1   5     0      62.028    -0.872   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H25       5   1   1   5     0    -177.035    -0.002   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H35       5   1   1   5     0     -58.979    -0.802   0.284  -1.386   0.314
 H4   C4 #6      O2 #8      H5        5   1   6  21     0      47.247     0.389   0.596  -0.276   0.346
 H7   C7 #10     C8 #11     H8        5  37  37   5     0       0.018     0.000   0.000   7.000   0.000
 H8   C8 #11     C9 #12     H9        5  37  37   5     0       0.047     0.000   0.000   7.000   0.000
 H9   C9 #12     C10 #13    H10       5  37  37   5     0      -0.008     0.000   0.000   7.000   0.000
 H10  C10 #13    C11 #14    H11       5  37  37   5     0       0.090     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.5533


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.108    17.723    43.069   -25.346   -35.631    -0.200

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      O1 #1       3.242    0.054    0.395   -0.341  -14.359  3.747  0.067 
 C4 #6      O1 #1       3.252    0.047    0.381   -0.335  -12.037  3.747  0.067 
 C4 #6      N1 #5       3.394    0.052    0.405   -0.353  -13.263  3.914  0.070 
 C5 #7      C1 #2       3.914   -0.068    0.079   -0.147    0.000  3.961  0.068 
 C5 #7      C3 #4       3.267    0.199    0.655   -0.457    0.000  3.938  0.068 
 C5 #7      N1 #5       4.405   -0.049    0.015   -0.064    0.000  3.914  0.070 
 O2 #8      O1 #1       3.376   -0.070    0.132   -0.202   37.570  3.526  0.076 
 O2 #8      C1 #2       3.125    0.236    0.713   -0.477  -30.775  3.799  0.067 
 O2 #8      C3 #4       3.860   -0.066    0.050   -0.117  -14.423  3.771  0.068 
 O2 #8      N1 #5       4.250   -0.048    0.013   -0.062   34.395  3.742  0.071 
 C6 #9      O1 #1       4.143   -0.055    0.029   -0.084    4.875  3.916  0.061 
 C6 #9      C1 #2       3.168    0.676    1.383   -0.706   -4.822  4.095  0.067 
 C6 #9      C4 #6       3.190    0.565    1.216   -0.652   -2.325  4.075  0.067 
 C6 #9      C5 #7       3.525    0.055    0.396   -0.342    0.000  4.075  0.067 
 C7 #10     C1 #2       4.487   -0.053    0.020   -0.073   -6.334  4.095  0.067 
 C7 #10     C2 #3       3.815   -0.052    0.153   -0.205   -0.512  4.075  0.067 
 C7 #10     N1 #5       3.799   -0.053    0.154   -0.208    6.357  4.055  0.068 
 C7 #10     C4 #6       4.113   -0.066    0.059   -0.125   -3.350  4.075  0.067 
 C7 #10     C5 #7       3.938   -0.064    0.103   -0.166    0.000  4.075  0.067 
 C8 #11     C3 #4       3.917   -0.062    0.110   -0.172   -3.136  4.075  0.067 
 C9 #12     C3 #4       4.438   -0.054    0.022   -0.076   -3.696  4.075  0.067 
 C9 #12     C6 #9       2.846    3.308    4.958   -1.650    1.393  4.193  0.068 
 C10 #13    C3 #4       3.937   -0.064    0.103   -0.167   -3.120  4.075  0.067 
 C10 #13    N1 #5       4.476   -0.052    0.019   -0.071    7.209  4.055  0.068 
 C10 #13    C4 #6       4.656   -0.044    0.012   -0.055   -2.963  4.075  0.067 
 C10 #13    C7 #10      2.775    4.247    6.186   -1.939    1.984  4.193  0.068 
 C11 #14    O1 #1       4.077   -0.057    0.036   -0.093    6.879  3.916  0.061 
 C11 #14    C1 #2       3.440    0.145    0.560   -0.416   -8.235  4.095  0.067 
 C11 #14    C2 #3       3.454    0.113    0.503   -0.390   -0.565  4.075  0.067 
 C11 #14    N1 #5       3.115    0.761    1.510   -0.750    7.730  4.055  0.068 
 C11 #14    C4 #6       3.567    0.029    0.346   -0.317   -3.856  4.075  0.067 
 C11 #14    C5 #7       4.170   -0.065    0.049   -0.114    0.000  4.075  0.067 
 C11 #14    C8 #11      2.776    4.226    6.159   -1.933    1.983  4.193  0.068 
 H2 #15     O1 #1       3.133   -0.033    0.065   -0.098    0.000  3.280  0.036 
 H2 #15     N1 #5       2.656    0.502    0.900   -0.398    0.000  3.563  0.030 
 H2 #15     C5 #7       2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H2 #15     O2 #8       2.611    0.285    0.624   -0.339    0.000  3.325  0.035 
 H2 #15     C6 #9       3.625   -0.022    0.044   -0.066    0.000  3.793  0.025 
 H3 #16     C1 #2       2.891    0.179    0.421   -0.242    0.000  3.633  0.027 
 H3 #16     C4 #6       3.392   -0.023    0.059   -0.083    0.000  3.599  0.028 
 H3 #16     C5 #7       3.637   -0.028    0.025   -0.052    0.000  3.599  0.028 
 H3 #16     C7 #10      2.731    0.635    1.046   -0.411    0.000  3.793  0.025 
 H3 #16     C11 #14     3.518   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H3 #16     H2 #15      2.385    0.120    0.300   -0.179    0.000  2.970  0.022 
 H1 #17     C2 #3       3.018   -0.020    0.093   -0.113    1.592  3.276  0.033 
 H1 #17     C6 #9       2.861    0.066    0.260   -0.193   -3.418  3.403  0.031 
 H1 #17     C11 #14     3.052   -0.006    0.122   -0.127   -5.942  3.403  0.031 
 H1 #17     H3 #16      2.857   -0.021    0.016   -0.036    0.000  2.792  0.021 
 H4 #18     O1 #1       3.241   -0.036    0.042   -0.078    0.000  3.280  0.036 
 H4 #18     C1 #2       2.776    0.332    0.646   -0.314    0.000  3.633  0.027 
 H4 #18     C3 #4       2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 H4 #18     N1 #5       3.536   -0.030    0.033   -0.062    0.000  3.563  0.030 
 H4 #18     C6 #9       2.976    0.201    0.438   -0.237    0.000  3.793  0.025 
 H4 #18     C7 #10      3.989   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H4 #18     C10 #13     3.883   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H4 #18     C11 #14     2.919    0.268    0.536   -0.268    0.000  3.793  0.025 
 H4 #18     H2 #15      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H15 #19    C2 #3       2.801    0.260    0.545   -0.285    0.000  3.599  0.028 
 H15 #19    C3 #4       3.000    0.074    0.257   -0.183    0.000  3.599  0.028 
 H15 #19    O2 #8       3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H15 #19    C6 #9       2.904    0.289    0.566   -0.277    0.000  3.793  0.025 
 H15 #19    C7 #10      3.005    0.172    0.394   -0.222    0.000  3.793  0.025 
 H15 #19    C8 #11      3.840   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H15 #19    C11 #14     3.695   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H15 #19    H4 #18      2.544    0.026    0.144   -0.118    0.000  2.970  0.022 
 H25 #20    C2 #3       2.752    0.336    0.656   -0.320    0.000  3.599  0.028 
 H25 #20    C3 #4       3.618   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H25 #20    O2 #8       2.639    0.240    0.556   -0.316    0.000  3.325  0.035 
 H25 #20    H2 #15      2.596    0.010    0.114   -0.104    0.000  2.970  0.022 
 H25 #20    H4 #18      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H35 #21    C2 #3       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H35 #21    O2 #8       2.621    0.267    0.597   -0.330    0.000  3.325  0.035 
 H35 #21    H4 #18      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H7 #22     C3 #4       2.792    0.273    0.564   -0.291    4.377  3.599  0.028 
 H7 #22     C9 #12      3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H7 #22     C10 #13     3.864   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H7 #22     C11 #14     3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H7 #22     H3 #16      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H7 #22     H15 #19     3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H8 #23     C6 #9       3.438   -0.009    0.084   -0.093   -1.157  3.793  0.025 
 H8 #23     C10 #13     3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H8 #23     C11 #14     3.863   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H8 #23     H7 #22      2.460    0.065    0.212   -0.147    2.233  2.970  0.022 
 H9 #24     C6 #9       3.933   -0.023    0.015   -0.039   -1.351  3.793  0.025 
 H9 #24     C7 #10      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H9 #24     C11 #14     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H9 #24     H8 #23      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H10 #25    C6 #9       3.438   -0.009    0.084   -0.093   -1.157  3.793  0.025 
 H10 #25    C7 #10      3.862   -0.024    0.020   -0.044   -1.910  3.793  0.025 
 H10 #25    C8 #11      3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H10 #25    H9 #24      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H11 #26    O1 #1       3.276   -0.036    0.037   -0.073   -8.536  3.280  0.036 
 H11 #26    C1 #2       2.916    0.155    0.384   -0.229    9.692  3.633  0.027 
 H11 #26    C2 #3       3.332   -0.019    0.074   -0.093    0.781  3.599  0.028 
 H11 #26    C3 #4       2.852    0.196    0.450   -0.254    4.287  3.599  0.028 
 H11 #26    N1 #5       2.865    0.161    0.406   -0.245  -11.191  3.563  0.030 
 H11 #26    C4 #6       3.457   -0.026    0.047   -0.073    3.977  3.599  0.028 
 H11 #26    C7 #10      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H11 #26    C8 #11      3.865   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H11 #26    C9 #12      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H11 #26    H1 #17      2.695   -0.020    0.033   -0.053    6.714  2.792  0.021 
 H11 #26    H4 #18      2.711   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H11 #26    H10 #25     2.453    0.070    0.219   -0.150    2.239  2.970  0.022 
 H5 #27     C2 #3       3.226   -0.033    0.040   -0.073    1.612  3.276  0.033 
 H5 #27     C5 #7       2.621    0.196    0.477   -0.281    0.000  3.276  0.033 
 H5 #27     H4 #18      2.209    0.151    0.344   -0.193    0.000  2.792  0.021 
 H5 #27     H35 #21     2.452    0.007    0.106   -0.099    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEXGIW

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           6
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           6
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         3    O2 #3         7    C3 #4         1
 C4 #5         1    N5 #6        39    C6 #7        63    C7 #8        64
 C8 #9        64    C9 #10       63    C10 #11       3    O10 #12       7
 N11 #13      10    C12 #14       3    O13 #15       7    H1 #16       28
 H31 #17       5    H32 #18       5    H41 #19       5    H42 #20       5
 H6 #21        5    H7 #22        5    H11 #23      28    H12 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       C=ON   O2 #3       O=CN   C3 #4       CR  
 C4 #5       CR     N5 #6       NPYL   C6 #7       C5A    C7 #8       C5B 
 C8 #9       C5B    C9 #10      C5A    C10 #11     C=ON   O10 #12     O=CN
 N11 #13     NC=O   C12 #14     C=ON   O13 #15     O=CN   H1 #16      HNCO
 H31 #17     HC     H32 #18     HC     H41 #19     HC     H42 #20     HC  
 H6 #21      HC     H7 #22      HC     H11 #23     HNCO   H12 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.494    C2 #2      0.569    O2 #3     -0.570    C3 #4      0.061
 C4 #5      0.256    N5 #6      0.048    C6 #7     -0.302    C7 #8     -0.150
 C8 #9     -0.086    C9 #10    -0.088    C10 #11    0.716    O10 #12   -0.570
 N11 #13   -0.490    C12 #14    0.570    O13 #15   -0.570    H1 #16     0.370
 H31 #17    0.000    H32 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H6 #21     0.150    H7 #22     0.150    H11 #23    0.370    H12 #24    0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    O2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    N5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    O10 #12    0.000
 N11 #13    0.000    C12 #14    0.000    O13 #15    0.000    H1 #16     0.000
 H31 #17    0.000    H32 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H6 #21     0.000    H7 #22     0.000    H11 #23    0.000    H12 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -60.11998
 
 Bond Stretching          0.91901
 Angle Bending            5.35420
 Out-of-Plane Bending     0.14518
 Stretch-Bend            -0.00224
 Bond Torsion
     Rotatable Bonds      1.13818
     Ring Bonds           0.09852
     Total Torsion        1.23670
 Nonbonded
     vdW Repulsion       35.78735
     vdW Attraction     -20.95276
     Net vdW             14.83459
 Electrostatic          -82.60741
 
     RMS gradient =  2.05E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    3     0      1.373    1.369    0.004     0.006     5.829
 N1 #1      C9 #10        10   63     0      1.376    1.369    0.007     0.021     6.137
 N1 #1      H1 #16        10   28     0      1.018    1.015    0.003     0.005     6.663
 C2 #2      O2 #3          3    7     0      1.229    1.222    0.007     0.048    12.950
 C2 #2      C3 #4          3    1     0      1.517    1.492    0.025     0.177     4.190
 C3 #4      C4 #5          1    1     0      1.516    1.508    0.008     0.022     4.258
 C3 #4      H31 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #4      H32 #18        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #5      N5 #6          1   39     0      1.448    1.445    0.003     0.005     6.114
 C4 #5      H41 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #5      H42 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 N5 #6      C6 #7         39   63     0      1.361    1.364   -0.003     0.004     6.301
 N5 #6      C9 #10        39   63     0      1.366    1.364    0.002     0.002     6.301
 C6 #7      C7 #8         63   64     0      1.381    1.377    0.004     0.008     7.118
 C6 #7      H6 #21        63    5     0      1.083    1.080    0.003     0.003     5.531
 C7 #8      C8 #9         64   64     0      1.435    1.418    0.017     0.084     4.313
 C7 #8      H7 #22        64    5     0      1.082    1.080    0.002     0.002     5.506
 C8 #9      C9 #10        64   63     0      1.386    1.377    0.009     0.039     7.118
 C8 #9      C10 #11       64    3     1      1.463    1.431    0.032     0.373     5.288
 C10 #11    O10 #12        3    7     0      1.229    1.222    0.007     0.042    12.950
 C10 #11    N11 #13        3   10     0      1.374    1.369    0.005     0.009     5.829
 N11 #13    C12 #14       10    3     0      1.364    1.369   -0.005     0.012     5.829
 N11 #13    H11 #23       10   28     0      1.006    1.015   -0.009     0.038     6.663
 C12 #14    O13 #15        3    7     0      1.225    1.222    0.003     0.009    12.950
 C12 #14    H12 #24        3    5     0      1.102    1.101    0.001     0.001     4.650

      TOTAL BOND STRAIN ENERGY =     0.9190


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C9     3   10   63    0     122.185    115.381      6.804      1.055      1.091
 C2   N1 #1      H1     3   10   28    0     118.289    120.277     -1.988      0.051      0.575
 C9   N1 #1      H1    63   10   28    0     119.526    118.099      1.427      0.028      0.640
 N1   C2 #2      O2    10    3    7    0     121.420    127.152     -5.732      0.679      0.907
 N1   C2 #2      C3    10    3    1    0     116.848    112.735      4.113      0.354      0.984
 O2   C2 #2      C3     7    3    1    0     121.547    124.410     -2.863      0.172      0.938
 C2   C3 #4      C4     3    1    1    0     112.034    107.517      4.517      0.337      0.777
 C2   C3 #4      H31    3    1    5    0     109.130    108.385      0.745      0.008      0.650
 C2   C3 #4      H32    3    1    5    0     107.229    108.385     -1.156      0.019      0.650
 C4   C3 #4      H31    1    1    5    0     109.736    110.549     -0.813      0.009      0.636
 C4   C3 #4      H32    1    1    5    0     110.510    110.549     -0.039      0.000      0.636
 H31  C3 #4      H32    5    1    5    0     108.091    108.836     -0.745      0.006      0.516
 C3   C4 #5      N5     1    1   39    0     110.607    109.170      1.437      0.042      0.927
 C3   C4 #5      H41    1    1    5    0     111.016    110.549      0.467      0.003      0.636
 C3   C4 #5      H42    1    1    5    0     111.086    110.549      0.537      0.004      0.636
 N5   C4 #5      H41   39    1    5    0     108.570    106.299      2.271      0.090      0.811
 N5   C4 #5      H42   39    1    5    0     106.454    106.299      0.155      0.000      0.811
 H41  C4 #5      H42    5    1    5    0     108.966    108.836      0.130      0.000      0.516
 C4   N5 #6      C6     1   39   63    0     127.700    123.380      4.320      0.339      0.854
 C4   N5 #6      C9     1   39   63    0     121.831    123.380     -1.549      0.045      0.854
 C6   N5 #6      C9    63   39   63    0     110.308    109.599      0.709      0.013      1.152
 N5   C6 #7      C7    39   63   64    0     107.183    107.255     -0.072      0.000      0.813
 N5   C6 #7      H6    39   63    5    0     121.781    121.127      0.654      0.006      0.617
 C7   C6 #7      H6    64   63    5    0     131.024    131.721     -0.697      0.006      0.577
 C6   C7 #8      C8    63   64   64    0     108.380    108.239      0.141      0.000      0.866
 C6   C7 #8      H7    63   64    5    0     123.864    126.170     -2.306      0.059      0.501
 C8   C7 #8      H7    64   64    5    0     127.749    127.405      0.344      0.001      0.546
 C7   C8 #9      C9    64   64   63    0     105.381    108.239     -2.858      0.158      0.866
 C7   C8 #9      C10   64   64    3    1     130.328    128.286      2.042      0.070      0.774
 C9   C8 #9      C10   63   64    3    1     124.290    124.890     -0.600      0.007      0.828
 N1   C9 #10     N5    10   63   39    0     120.520    120.356      0.164      0.001      1.084
 N1   C9 #10     C8    10   63   64    0     130.742    128.750      1.992      0.074      0.867
 N5   C9 #10     C8    39   63   64    0     108.715    107.255      1.460      0.038      0.813
 C8   C10 #11    O10   64    3    7    1     121.944    124.133     -2.189      0.114      1.071
 C8   C10 #11    N11   64    3   10    1     114.964    113.233      1.731      0.071      1.098
 O10  C10 #11    N11    7    3   10    0     123.091    127.152     -4.061      0.337      0.907
 C10  N11 #13    C12    3   10    3    0     123.517    120.274      3.243      0.160      0.709
 C10  N11 #13    H11    3   10   28    0     121.099    120.277      0.822      0.008      0.575
 C12  N11 #13    H11    3   10   28    0     115.213    120.277     -5.064      0.335      0.575
 N11  C12 #14    O13   10    3    7    0     122.339    127.152     -4.813      0.476      0.907
 N11  C12 #14    H12   10    3    5    0     114.795    111.761      3.034      0.173      0.874
 O13  C12 #14    H12    7    3    5    0     122.865    123.439     -0.574      0.005      0.670

     TOTAL ANGLE STRAIN ENERGY =     5.3542


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C9     3   10   63    0     122.185      6.804      0.004      0.019      0.300
 C9   N1 #1      C2    63   10    3    0     122.185      6.804      0.007      0.036      0.300
 C2   N1 #1      H1     3   10   28    0     118.289     -1.988      0.004     -0.003      0.137
 H1   N1 #1      C2    28   10    3    0     118.289     -1.988      0.003     -0.001      0.066
 C9   N1 #1      H1    63   10   28    0     119.526      1.427      0.007      0.008      0.300
 H1   N1 #1      C9    28   10   63    0     119.526      1.427      0.003      0.001      0.100
 N1   C2 #2      O2    10    3    7    0     121.420     -5.732      0.004     -0.019      0.353
 O2   C2 #2      N1     7    3   10    0     121.420     -5.732      0.007     -0.080      0.771
 N1   C2 #2      C3    10    3    1    0     116.848      4.113      0.004      0.028      0.732
 C3   C2 #2      N1     1    3   10    0     116.848      4.113      0.025      0.057      0.223
 O2   C2 #2      C3     7    3    1    0     121.547     -2.863      0.007     -0.044      0.856
 C3   C2 #2      O2     1    3    7    0     121.547     -2.863      0.025     -0.027      0.154
 C2   C3 #4      C4     3    1    1    0     112.034      4.517      0.025      0.026      0.092
 C4   C3 #4      C2     1    1    3    0     112.034      4.517      0.008      0.020      0.211
 C2   C3 #4      H31    3    1    5    0     109.130      0.745      0.025      0.007      0.157
 H31  C3 #4      C2     5    1    3    0     109.130      0.745      0.002      0.000      0.115
 C2   C3 #4      H32    3    1    5    0     107.229     -1.156      0.025     -0.011      0.157
 H32  C3 #4      C2     5    1    3    0     107.229     -1.156      0.004     -0.001      0.115
 C4   C3 #4      H31    1    1    5    0     109.736     -0.813      0.008     -0.004      0.227
 H31  C3 #4      C4     5    1    1    0     109.736     -0.813      0.002      0.000      0.070
 C4   C3 #4      H32    1    1    5    0     110.510     -0.039      0.008      0.000      0.227
 H32  C3 #4      C4     5    1    1    0     110.510     -0.039      0.004      0.000      0.070
 H31  C3 #4      H32    5    1    5    0     108.091     -0.745      0.002      0.000      0.115
 H32  C3 #4      H31    5    1    5    0     108.091     -0.745      0.004     -0.001      0.115
 C3   C4 #5      N5     1    1   39    0     110.607      1.437      0.008      0.004      0.144
 N5   C4 #5      C3    39    1    1    0     110.607      1.437      0.003      0.007      0.595
 C3   C4 #5      H41    1    1    5    0     111.016      0.467      0.008      0.002      0.227
 H41  C4 #5      C3     5    1    1    0     111.016      0.467      0.002      0.000      0.070
 C3   C4 #5      H42    1    1    5    0     111.086      0.537      0.008      0.003      0.227
 H42  C4 #5      C3     5    1    1    0     111.086      0.537      0.003      0.000      0.070
 N5   C4 #5      H41   39    1    5    0     108.570      2.271      0.003      0.011      0.607
 H41  C4 #5      N5     5    1   39    0     108.570      2.271      0.002      0.001      0.092
 N5   C4 #5      H42   39    1    5    0     106.454      0.155      0.003      0.001      0.607
 H42  C4 #5      N5     5    1   39    0     106.454      0.155      0.003      0.000      0.092
 H41  C4 #5      H42    5    1    5    0     108.966      0.130      0.002      0.000      0.115
 H42  C4 #5      H41    5    1    5    0     108.966      0.130      0.003      0.000      0.115
 C4   N5 #6      C6     1   39   63    0     127.700      4.320      0.003      0.011      0.313
 C6   N5 #6      C4    63   39    1    0     127.700      4.320     -0.003     -0.016      0.500
 C4   N5 #6      C9     1   39   63    0     121.831     -1.549      0.003     -0.004      0.313
 C9   N5 #6      C4    63   39    1    0     121.831     -1.549      0.002     -0.004      0.500
 C6   N5 #6      C9    63   39   63    0     110.308      0.709     -0.003     -0.002      0.469
 C9   N5 #6      C6    63   39   63    0     110.308      0.709      0.002      0.002      0.469
 N5   C6 #7      C7    39   63   64    0     107.183     -0.072     -0.003      0.000      0.422
 C7   C6 #7      N5    64   63   39    0     107.183     -0.072      0.004      0.000      0.409
 N5   C6 #7      H6    39   63    5    0     121.781      0.654     -0.003     -0.003      0.654
 H6   C6 #7      N5     5   63   39    0     121.781      0.654      0.003      0.000      0.009
 C7   C6 #7      H6    64   63    5    0     131.024     -0.697      0.004     -0.003      0.370
 H6   C6 #7      C7     5   63   64    0     131.024     -0.697      0.003      0.000      0.055
 C6   C7 #8      C8    63   64   64    0     108.380      0.141      0.004      0.000      0.206
 C8   C7 #8      C6    64   64   63    0     108.380      0.141      0.017      0.000      0.030
 C6   C7 #8      H7    63   64    5    0     123.864     -2.306      0.004     -0.008      0.345
 H7   C7 #8      C6     5   64   63    0     123.864     -2.306      0.002     -0.001      0.086
 C8   C7 #8      H7    64   64    5    0     127.749      0.344      0.017      0.005      0.369
 H7   C7 #8      C8     5   64   64    0     127.749      0.344      0.002      0.000      0.085
 C7   C8 #9      C9    64   64   63    0     105.381     -2.858      0.017     -0.004      0.030
 C9   C8 #9      C7    63   64   64    0     105.381     -2.858      0.009     -0.013      0.206
 C7   C8 #9      C10   64   64    3    1     130.328      2.042      0.017      0.026      0.300
 C10  C8 #9      C7     3   64   64    1     130.328      2.042      0.032      0.050      0.300
 C9   C8 #9      C10   63   64    3    1     124.290     -0.600      0.009     -0.004      0.300
 C10  C8 #9      C9     3   64   63    1     124.290     -0.600      0.032     -0.015      0.300
 N1   C9 #10     N5    10   63   39    0     120.520      0.164      0.007      0.001      0.300
 N5   C9 #10     N1    39   63   10    0     120.520      0.164      0.002      0.000      0.300
 N1   C9 #10     C8    10   63   64    0     130.742      1.992      0.007      0.011      0.300
 C8   C9 #10     N1    64   63   10    0     130.742      1.992      0.009      0.013      0.300
 N5   C9 #10     C8    39   63   64    0     108.715      1.460      0.002      0.003      0.422
 C8   C9 #10     N5    64   63   39    0     108.715      1.460      0.009      0.013      0.409
 C8   C10 #11    O10   64    3    7    2     121.944     -2.189      0.032     -0.053      0.300
 O10  C10 #11    C8     7    3   64    2     121.944     -2.189      0.007     -0.011      0.300
 C8   C10 #11    N11   64    3   10    2     114.964      1.731      0.032      0.042      0.300
 N11  C10 #11    C8    10    3   64    2     114.964      1.731      0.005      0.006      0.300
 O10  C10 #11    N11    7    3   10    0     123.091     -4.061      0.007     -0.053      0.771
 N11  C10 #11    O10   10    3    7    0     123.091     -4.061      0.005     -0.017      0.353
 C10  N11 #13    C12    3   10    3    0     123.517      3.243      0.005     -0.008     -0.219
 C12  N11 #13    C10    3   10    3    0     123.517      3.243     -0.005      0.009     -0.219
 C10  N11 #13    H11    3   10   28    0     121.099      0.822      0.005      0.001      0.137
 H11  N11 #13    C10   28   10    3    0     121.099      0.822     -0.009     -0.001      0.066
 C12  N11 #13    H11    3   10   28    0     115.213     -5.064     -0.005      0.009      0.137
 H11  N11 #13    C12   28   10    3    0     115.213     -5.064     -0.009      0.007      0.066
 N11  C12 #14    O13   10    3    7    0     122.339     -4.813     -0.005      0.023      0.353
 O13  C12 #14    N11    7    3   10    0     122.339     -4.813      0.003     -0.028      0.771
 N11  C12 #14    H12   10    3    5    0     114.795      3.034     -0.005     -0.025      0.619
 H12  C12 #14    N11    5    3   10    0     114.795      3.034      0.001      0.002      0.169
 O13  C12 #14    H12    7    3    5    0     122.865     -0.574      0.003     -0.004      0.805
 H12  C12 #14    O13    5    3    7    0     122.865     -0.574      0.001      0.000      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0022


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C9   H1 #16         3 10 63 28         0.000       0.000     -0.020
 C2   N1   H1   C9 #10         3 10 28 63         0.000       0.000     -0.020
 C9   N1   H1   C2 #2         63 10 28  3         0.000       0.000     -0.020
 N1   C2   O2   C3 #4         10  3  7  1        -4.338       0.053      0.129
 N1   C2   C3   O2 #3         10  3  1  7         4.149       0.049      0.129
 O2   C2   C3   N1 #1          7  3  1 10        -4.344       0.053      0.129
 C4   N5   C6   C9 #10         1 39 63 63         4.309       0.005      0.012
 C4   N5   C9   C6 #7          1 39 63 63        -4.013       0.004      0.012
 C6   N5   C9   C4 #5         63 39 63  1         3.635       0.003      0.012
 N5   C6   C7   H6 #21        39 63 64  5        -0.935       0.000      0.019
 N5   C6   H6   C7 #8         39 63  5 64         1.051       0.000      0.019
 C7   C6   H6   N5 #6         64 63  5 39        -1.184       0.001      0.019
 C6   C7   C8   H7 #22        63 64 64  5        -0.744       0.000      0.006
 C6   C7   H7   C8 #9         63 64  5 64         0.850       0.000      0.006
 C8   C7   H7   C6 #7         64 64  5 63        -0.893       0.000      0.006
 C7   C8   C9   C10 #11       64 64 63  3         0.221       0.000      0.040
 C7   C8   C10  C9 #10        64 64  3 63        -0.280       0.000      0.040
 C9   C8   C10  C7 #8         63 64  3 64         0.258       0.000      0.040
 N1   C9   N5   C8 #9         10 63 39 64         1.480       0.002      0.050
 N1   C9   C8   N5 #6         10 63 64 39        -1.683       0.003      0.050
 N5   C9   C8   N1 #1         39 63 64 10         1.347       0.002      0.050
 C8   C10  O10  N11 #13       64  3  7 10        -0.320       0.000      0.116
 C8   C10  N11  O10 #12       64  3 10  7         0.300       0.000      0.116
 O10  C10  N11  C8 #9          7  3 10 64        -0.324       0.000      0.116
 C10  N11  C12  H11 #23        3 10  3 28         4.264      -0.012     -0.030
 C10  N11  H11  C12 #14        3 10 28  3        -4.151      -0.011     -0.030
 C12  N11  H11  C10 #11        3 10 28  3         3.928      -0.010     -0.030
 N11  C12  O13  H12 #24       10  3  7  5        -0.322       0.000      0.102
 N11  C12  H12  O13 #15       10  3  5  7         0.299       0.000      0.102
 O13  C12  H12  N11 #13        7  3  5 10        -0.324       0.000      0.102

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1452


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #4      C4       10   3   1   1     0      36.024     0.025  -0.927   1.112   1.388
 N1   C2 #2      C3 #4      H31      10   3   1   5     0     157.757     0.110  -0.412   0.693   0.087
 N1   C2 #2      C3 #4      H32      10   3   1   5     0     -85.391     0.499  -0.412   0.693   0.087
 N1   C9 #10     N5 #6      C4       10  63  39   1     0      -4.539     0.025   0.000   4.000   0.000
 N1   C9 #10     N5 #6      C6       10  63  39  63     0     179.740     0.000   0.000   4.000   0.000
 N1   C9 #10     C8 #9      C7       10  63  64  64     0     179.977     0.000   0.000   7.000   0.000
 N1   C9 #10     C8 #9      C10      10  63  64   3     0      -0.291     0.000   0.000   7.000   0.000
 C2   N1 #1      C9 #10     N5        3  10  63  39     0      -8.261     0.124   0.000   6.000   0.000
 C2   N1 #1      C9 #10     C8        3  10  63  64     0     173.693     0.072   0.000   6.000   0.000
 C2   C3 #4      C4 #5      N5        3   1   1  39     0     -45.402     0.042   0.000   0.000   0.300
 C2   C3 #4      C4 #5      H41       3   1   1   5     0    -165.995     0.000  -0.256   0.058   0.000
 C2   C3 #4      C4 #5      H42       3   1   1   5     0      72.587    -0.113  -0.256   0.058   0.000
 O2   C2 #2      N1 #1      C9        7   3  10  63     0     175.964     0.030   0.000   6.000   0.000
 O2   C2 #2      N1 #1      H1        7   3  10  28     0      -4.025     1.009   1.435   4.975  -0.454
 O2   C2 #2      C3 #4      C4        7   3   1   1     0    -148.846     0.269   0.825   0.139   0.325
 O2   C2 #2      C3 #4      H31       7   3   1   5     0     -27.113     0.508   0.659  -1.407   0.308
 O2   C2 #2      C3 #4      H32       7   3   1   5     0      89.739    -0.924   0.659  -1.407   0.308
 C3   C2 #2      N1 #1      C9        1   3  10  63     0      -8.899     0.144   0.000   6.000   0.000
 C3   C2 #2      N1 #1      H1        1   3  10  28     0     171.112     0.208  -0.294   5.805   1.342
 C3   C4 #5      N5 #6      C6        1   1  39  63     0    -153.380    -0.039   0.000  -0.080  -0.056
 C3   C4 #5      N5 #6      C9        1   1  39  63     0      31.694    -0.048   0.000  -0.080  -0.056
 C4   N5 #6      C6 #7      C7        1  39  63  64     0    -174.318     0.039   0.000   4.000   0.000
 C4   N5 #6      C6 #7      H6        1  39  63   5     0       4.582     0.026   0.000   4.000   0.000
 C4   N5 #6      C9 #10     C8        1  39  63  64     0     173.897     0.045   0.000   4.000   0.000
 N5   C4 #5      C3 #4      H31      39   1   1   5     0    -166.788     0.032   0.000   0.000   0.278
 N5   C4 #5      C3 #4      H32      39   1   1   5     0      74.106     0.036   0.000   0.000   0.278
 N5   C6 #7      C7 #8      C8       39  63  64  64     0       0.039     0.000   0.000   7.000   0.000
 N5   C6 #7      C7 #8      H7       39  63  64   5     0     179.143     0.002   0.000   7.000   0.000
 N5   C9 #10     N1 #1      H1       39  63  10  28     0     171.728     0.124   0.000   6.000   0.000
 N5   C9 #10     C8 #9      C7       39  63  64  64     0       1.755     0.007   0.000   7.000   0.000
 N5   C9 #10     C8 #9      C10      39  63  64   3     0    -178.513     0.005   0.000   7.000   0.000
 C6   N5 #6      C4 #5      H41      63  39   1   5     0     -31.340    -0.053   0.000   0.000  -0.113
 C6   N5 #6      C4 #5      H42      63  39   1   5     0      85.835    -0.044   0.000   0.000  -0.113
 C6   N5 #6      C9 #10     C8       63  39  63  64     0      -1.823     0.004   0.000   4.000   0.000
 C6   C7 #8      C8 #9      C9       63  64  64  63     0      -1.104     0.003   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C10      63  64  64   3     0     179.187     0.001   0.000   7.000   0.000
 C7   C6 #7      N5 #6      C9       64  63  39  63     0       1.086     0.001   0.000   4.000   0.000
 C7   C8 #9      C10 #11    O10      64  64   3   7     1    -177.341     0.005   0.000   2.500   0.000
 C7   C8 #9      C10 #11    N11      64  64   3  10     1       2.306     0.004   0.000   2.500   0.000
 C8   C7 #8      C6 #7      H6       64  64  63   5     0    -178.721     0.003   0.000   7.000   0.000
 C8   C9 #10     N1 #1      H1       64  63  10  28     0      -6.318     0.073   0.000   6.000   0.000
 C8   C10 #11    N11 #13    C12      64   3  10   3     2     177.254     0.014   0.000   6.000   0.000
 C8   C10 #11    N11 #13    H11      64   3  10  28     2       2.235     0.009   0.000   6.000   0.000
 C9   N5 #6      C4 #5      H41      63  39   1   5     0     153.734    -0.046   0.000   0.000  -0.113
 C9   N5 #6      C4 #5      H42      63  39   1   5     0     -89.091    -0.054   0.000   0.000  -0.113
 C9   N5 #6      C6 #7      H6       63  39  63   5     0     179.986     0.000   0.000   4.000   0.000
 C9   C8 #9      C7 #8      H7       63  64  64   5     0     179.837     0.000   0.000   7.000   0.000
 C9   C8 #9      C10 #11    O10      63  64   3   7     1       2.998     0.007   0.000   2.500   0.000
 C9   C8 #9      C10 #11    N11      63  64   3  10     1    -177.355     0.005   0.000   2.500   0.000
 C10  C8 #9      C7 #8      H7        3  64  64   5     0       0.128     0.000   0.000   7.000   0.000
 C10  N11 #13    C12 #14    O13       3  10   3   7     0    -175.957    -0.004   0.776  -0.585  -0.145
 C10  N11 #13    C12 #14    H12       3  10   3   5     0       3.688    -0.521  -0.751   5.348   0.209
 O10  C10 #11    N11 #13    C12       7   3  10   3     0      -3.103     0.630   0.776  -0.585  -0.145
 O10  C10 #11    N11 #13    H11       7   3  10  28     0    -178.123     0.005   1.435   4.975  -0.454
 O13  C12 #14    N11 #13    H11       7   3  10  28     0      -0.671     0.982   1.435   4.975  -0.454
 H31  C3 #4      C4 #5      H41       5   1   1   5     0      72.619    -1.045   0.284  -1.386   0.314
 H31  C3 #4      C4 #5      H42       5   1   1   5     0     -48.798    -0.523   0.284  -1.386   0.314
 H32  C3 #4      C4 #5      H41       5   1   1   5     0     -46.487    -0.452   0.284  -1.386   0.314
 H32  C3 #4      C4 #5      H42       5   1   1   5     0    -167.905    -0.027   0.284  -1.386   0.314
 H6   C6 #7      C7 #8      H7        5  63  64   5     0       0.383     0.000   0.000   7.000   0.000
 H11  N11 #13    C12 #14    H12      28  10   3   5     0     178.975     0.002  -0.388   5.972   0.459

   TOTAL TORSION STRAIN ENERGY =     1.2367


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -66.635    14.835    35.787   -20.953   -82.607     1.138

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       2.831    1.711    2.847   -1.136  -10.917  3.914  0.070 
 C4 #5      O2 #3       3.611   -0.063    0.106   -0.169   -9.911  3.747  0.067 
 N5 #6      C2 #2       2.806    2.311    3.656   -1.345    2.362  3.984  0.070 
 N5 #6      O2 #3       4.029   -0.060    0.029   -0.089   -2.209  3.776  0.068 
 C6 #7      N1 #1       3.535    0.038    0.369   -0.332   10.350  4.055  0.068 
 C6 #7      C2 #2       4.149   -0.066    0.057   -0.123  -13.571  4.095  0.067 
 C6 #7      C3 #4       3.719   -0.032    0.209   -0.242   -1.216  4.075  0.067 
 C7 #8      N1 #1       3.603    0.001    0.294   -0.293    5.052  4.055  0.068 
 C7 #8      C2 #2       4.594   -0.048    0.015   -0.063   -6.103  4.095  0.067 
 C7 #8      C3 #4       4.572   -0.048    0.015   -0.063   -0.657  4.075  0.067 
 C7 #8      C4 #5       3.621    0.001    0.289   -0.287   -2.601  4.075  0.067 
 C8 #9      C2 #2       3.734   -0.032    0.212   -0.244   -3.220  4.095  0.067 
 C8 #9      C3 #4       4.157   -0.065    0.052   -0.117   -0.414  4.075  0.067 
 C8 #9      C4 #5       3.616    0.004    0.293   -0.290   -1.493  4.075  0.067 
 C9 #10     O2 #3       3.527   -0.016    0.225   -0.241    3.477  3.916  0.061 
 C9 #10     C3 #4       2.804    2.824    4.309   -1.485   -0.466  4.075  0.067 
 C10 #11    N1 #1       3.113    0.507    1.148   -0.641  -27.853  3.938  0.070 
 C10 #11    C2 #2       4.477   -0.048    0.015   -0.063   29.885  3.984  0.068 
 C10 #11    N5 #6       3.644   -0.036    0.214   -0.250    2.298  3.984  0.070 
 C10 #11    C6 #7       3.718   -0.027    0.224   -0.251  -14.274  4.095  0.067 
 O10 #12    N1 #1       2.916    0.573    1.249   -0.675   31.529  3.717  0.070 
 O10 #12    C2 #2       4.240   -0.047    0.014   -0.061  -25.103  3.776  0.066 
 O10 #12    N5 #6       4.218   -0.050    0.016   -0.066   -2.111  3.776  0.068 
 O10 #12    C7 #8       3.717   -0.053    0.118   -0.171    5.653  3.916  0.061 
 O10 #12    C9 #10      2.897    1.133    1.989   -0.857    4.220  3.916  0.061 
 N11 #13    N1 #1       4.464   -0.047    0.012   -0.058   17.809  3.890  0.072 
 N11 #13    C6 #7       4.305   -0.060    0.031   -0.092   11.269  4.055  0.068 
 N11 #13    C7 #8       2.976    1.394    2.399   -1.005    6.050  4.055  0.068 
 N11 #13    C9 #10      3.699   -0.033    0.214   -0.247    2.851  4.055  0.068 
 C12 #14    C7 #8       4.335   -0.060    0.032   -0.092   -6.475  4.095  0.067 
 C12 #14    C8 #9       3.687   -0.018    0.247   -0.265   -3.267  4.095  0.067 
 C12 #14    O10 #12     2.800    1.182    2.091   -0.909  -28.389  3.776  0.066 
 O13 #15    C10 #11     3.530   -0.050    0.153   -0.204  -28.390  3.776  0.066 
 O13 #15    O10 #12     4.023   -0.048    0.012   -0.060   26.488  3.493  0.076 
 H1 #16     O2 #3       2.502   -0.019    0.014   -0.033  -20.585  2.443  0.019 
 H1 #16     C3 #4       3.389   -0.032    0.021   -0.053    1.634  3.276  0.033 
 H1 #16     N5 #6       3.293   -0.034    0.035   -0.069    1.312  3.299  0.034 
 H1 #16     C8 #9       2.789    0.119    0.347   -0.228   -2.791  3.403  0.031 
 H1 #16     C10 #11     2.880    0.017    0.175   -0.158   30.020  3.299  0.033 
 H1 #16     O10 #12     2.300   -0.016    0.041   -0.056  -29.805  2.443  0.019 
 H31 #17    N1 #1       3.338   -0.023    0.068   -0.091    0.000  3.563  0.030 
 H31 #17    O2 #3       2.566    0.310    0.666   -0.356    0.000  3.280  0.036 
 H31 #17    N5 #6       3.371   -0.020    0.073   -0.093    0.000  3.633  0.028 
 H31 #17    C9 #10      3.814   -0.025    0.023   -0.047    0.000  3.793  0.025 
 H32 #18    N1 #1       2.907    0.123    0.346   -0.223    0.000  3.563  0.030 
 H32 #18    O2 #3       2.891    0.008    0.173   -0.165    0.000  3.280  0.036 
 H32 #18    N5 #6       2.818    0.277    0.572   -0.295    0.000  3.633  0.028 
 H32 #18    C6 #7       3.942   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H32 #18    C9 #10      3.158    0.066    0.228   -0.162    0.000  3.793  0.025 
 H41 #19    N1 #1       3.823   -0.026    0.012   -0.037    0.000  3.563  0.030 
 H41 #19    C2 #2       3.457   -0.024    0.052   -0.076    0.000  3.633  0.027 
 H41 #19    C6 #7       2.691    0.750    1.202   -0.452    0.000  3.793  0.025 
 H41 #19    C7 #8       3.985   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H41 #19    C9 #10      3.304    0.014    0.135   -0.121    0.000  3.793  0.025 
 H41 #19    H31 #17     2.583    0.014    0.121   -0.107    0.000  2.970  0.022 
 H41 #19    H32 #18     2.432    0.083    0.242   -0.158    0.000  2.970  0.022 
 H42 #20    N1 #1       3.207   -0.008    0.111   -0.118    0.000  3.563  0.030 
 H42 #20    C2 #2       2.883    0.187    0.433   -0.246    0.000  3.633  0.027 
 H42 #20    C6 #7       2.969    0.209    0.449   -0.241    0.000  3.793  0.025 
 H42 #20    C7 #8       4.020   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H42 #20    C8 #9       4.017   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H42 #20    C9 #10      2.926    0.260    0.524   -0.264    0.000  3.793  0.025 
 H42 #20    H31 #17     2.433    0.082    0.240   -0.157    0.000  2.970  0.022 
 H42 #20    H32 #18     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #21     C4 #5       2.827    0.225    0.494   -0.269    3.319  3.599  0.028 
 H6 #21     C8 #9       3.349    0.004    0.115   -0.111   -0.945  3.793  0.025 
 H6 #21     C9 #10      3.261    0.026    0.158   -0.131   -0.988  3.793  0.025 
 H6 #21     H41 #19     2.595    0.010    0.114   -0.104    0.000  2.970  0.022 
 H7 #22     N5 #6       3.245   -0.003    0.116   -0.119    0.540  3.633  0.028 
 H7 #22     C9 #10      3.299    0.016    0.138   -0.122   -0.977  3.793  0.025 
 H7 #22     C10 #11     3.055    0.058    0.227   -0.169    8.613  3.633  0.027 
 H7 #22     N11 #13     2.895    0.134    0.363   -0.229   -8.288  3.563  0.030 
 H7 #22     H6 #21      2.696   -0.009    0.072   -0.081    2.041  2.970  0.022 
 H11 #23    C7 #8       2.606    0.368    0.721   -0.353   -6.939  3.403  0.031 
 H11 #23    C8 #9       2.554    0.484    0.885   -0.402   -3.043  3.403  0.031 
 H11 #23    O13 #15     2.451   -0.019    0.018   -0.037  -21.004  2.443  0.019 
 H11 #23    H7 #22      2.192    0.172    0.375   -0.203    8.222  2.792  0.021 
 H12 #24    C8 #9       4.033   -0.022    0.011   -0.033   -0.420  3.793  0.025 
 H12 #24    C10 #11     2.589    0.795    1.285   -0.490    4.054  3.633  0.027 
 H12 #24    O10 #12     2.454    0.581    1.054   -0.473   -4.535  3.280  0.036 
 H12 #24    H11 #23     2.955   -0.019    0.010   -0.029    1.840  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEZDUH

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 F1 #1        11    F2 #2        11    F3 #3        11    F4 #4        11
 F5 #5        11    F6 #6        11    C1 #7        20    C2 #8        20
 C3 #9         1    C4 #10        1    C5 #11       20    C6 #12       20
 C7 #13        1    C8 #14        1    H4 #15        5    H4_ #16       5
 H5 #17        5    H6 #18        5    H7 #19        5    H7_ #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 F1 #1       F      F2 #2       F      F3 #3       F      F4 #4       F   
 F5 #5       F      F6 #6       F      C1 #7       CR4R   C2 #8       CR4R
 C3 #9       CR     C4 #10      CR     C5 #11      CR4R   C6 #12      CR4R
 C7 #13      CR     C8 #14      CR     H4 #15      HC     H4_ #16     HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H7_ #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 F1 #1     -0.298    F2 #2     -0.298    F3 #3     -0.340    F4 #4     -0.340
 F5 #5     -0.340    F6 #6     -0.340    C1 #7      0.298    C2 #8      0.298
 C3 #9      0.680    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.680    H4 #15     0.000    H4_ #16    0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H7_ #20    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 F1 #1      0.000    F2 #2      0.000    F3 #3      0.000    F4 #4      0.000
 F5 #5      0.000    F6 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H4 #15     0.000    H4_ #16    0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H7_ #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     50.63786
 
 Bond Stretching          2.18455
 Angle Bending           29.82257
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -3.06454
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          12.39404
     Total Torsion       12.39404
 Nonbonded
     vdW Repulsion       14.16716
     vdW Attraction     -12.84731
     Net vdW              1.31985
 Electrostatic            7.98139
 
     RMS gradient =  1.73E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 F1 #1      C1 #7         11   20     0      1.344    1.348   -0.004     0.008     6.339
 F2 #2      C2 #8         11   20     0      1.344    1.348   -0.004     0.008     6.339
 F3 #3      C3 #9         11    1     0      1.349    1.360   -0.011     0.054     6.011
 F4 #4      C3 #9         11    1     0      1.345    1.360   -0.015     0.094     6.011
 F5 #5      C8 #14        11    1     0      1.345    1.360   -0.015     0.095     6.011
 F6 #6      C8 #14        11    1     0      1.349    1.360   -0.011     0.053     6.011
 C1 #7      C2 #8         20   20     0      1.549    1.526    0.023     0.136     3.663
 C1 #7      C5 #11        20   20     0      1.567    1.526    0.041     0.408     3.663
 C1 #7      C8 #14        20    1     0      1.512    1.504    0.008     0.021     4.650
 C2 #8      C3 #9         20    1     0      1.512    1.504    0.008     0.021     4.650
 C2 #8      C6 #12        20   20     0      1.567    1.526    0.041     0.408     3.663
 C3 #9      C4 #10         1    1     0      1.515    1.508    0.007     0.016     4.258
 C4 #10     C5 #11         1   20     0      1.523    1.504    0.019     0.122     4.650
 C4 #10     H4 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     H4_ #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #11     C6 #12        20   20     0      1.576    1.526    0.050     0.598     3.663
 C5 #11     H5 #17        20    5     0      1.091    1.093   -0.002     0.002     4.852
 C6 #12     C7 #13        20    1     0      1.523    1.504    0.019     0.122     4.650
 C6 #12     H6 #18        20    5     0      1.091    1.093   -0.002     0.002     4.852
 C7 #13     C8 #14         1    1     0      1.515    1.508    0.007     0.016     4.258
 C7 #13     H7 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #13     H7_ #20        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.1846


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 F1   C1 #7      C2    11   20   20    0     120.883    116.673      4.210      0.396      1.051
 F1   C1 #7      C5    11   20   20    0     119.000    116.673      2.327      0.123      1.051
 F1   C1 #7      C8    11   20    1    0     116.009    110.993      5.016      0.624      1.173
 C2   C1 #7      C5    20   20   20    4      80.583     90.294     -9.711      2.536      1.149
 C2   C1 #7      C8    20   20    1    0     107.301    113.313     -6.012      0.414      0.502
 C5   C1 #7      C8    20   20    1    0     107.544    113.313     -5.769      0.381      0.502
 F2   C2 #8      C1    11   20   20    0     120.883    116.673      4.210      0.396      1.051
 F2   C2 #8      C3    11   20    1    0     116.010    110.993      5.017      0.625      1.173
 F2   C2 #8      C6    11   20   20    0     119.001    116.673      2.328      0.123      1.051
 C1   C2 #8      C3    20   20    1    0     107.301    113.313     -6.012      0.414      0.502
 C1   C2 #8      C6    20   20   20    4      80.581     90.294     -9.713      2.537      1.149
 C3   C2 #8      C6     1   20   20    0     107.543    113.313     -5.770      0.381      0.502
 F3   C3 #9      F4    11    1   11    0     109.124    106.081      3.043      0.326      1.638
 F3   C3 #9      C2    11    1   20    0     111.141    107.637      3.504      0.326      1.243
 F3   C3 #9      C4    11    1    1    0     111.514    108.313      3.201      0.269      1.225
 F4   C3 #9      C2    11    1   20    0     112.114    107.637      4.477      0.529      1.243
 F4   C3 #9      C4    11    1    1    0     112.384    108.313      4.071      0.432      1.225
 C2   C3 #9      C4    20    1    1    0     100.385    108.659     -8.274      1.621      1.021
 C3   C4 #10     C5     1    1   20    0      98.575    108.659    -10.084      2.436      1.021
 C3   C4 #10     H4     1    1    5    0     112.432    110.549      1.883      0.049      0.636
 C3   C4 #10     H4_    1    1    5    0     112.434    110.549      1.885      0.049      0.636
 C5   C4 #10     H4    20    1    5    0     111.530    111.000      0.530      0.004      0.706
 C5   C4 #10     H4_   20    1    5    0     111.537    111.000      0.537      0.004      0.706
 H4   C4 #10     H4_    5    1    5    0     109.947    108.836      1.111      0.014      0.516
 C1   C5 #11     C4    20   20    1    0     107.052    113.313     -6.261      0.450      0.502
 C1   C5 #11     C6    20   20   20    4      79.758     90.294    -10.536      3.002      1.149
 C1   C5 #11     H5    20   20    5    0     118.462    113.940      4.522      0.245      0.564
 C4   C5 #11     C6     1   20   20    0     108.282    113.313     -5.031      0.288      0.502
 C4   C5 #11     H5     1   20    5    0     118.526    114.057      4.469      0.177      0.417
 C6   C5 #11     H5    20   20    5    0     118.168    113.940      4.228      0.214      0.564
 C2   C6 #12     C5    20   20   20    4      79.760     90.294    -10.534      3.001      1.149
 C2   C6 #12     C7    20   20    1    0     107.052    113.313     -6.261      0.450      0.502
 C2   C6 #12     H6    20   20    5    0     118.462    113.940      4.522      0.245      0.564
 C5   C6 #12     C7    20   20    1    0     108.283    113.313     -5.030      0.288      0.502
 C5   C6 #12     H6    20   20    5    0     118.166    113.940      4.226      0.214      0.564
 C7   C6 #12     H6     1   20    5    0     118.527    114.057      4.470      0.177      0.417
 C6   C7 #13     C8    20    1    1    0      98.577    108.659    -10.082      2.435      1.021
 C6   C7 #13     H7    20    1    5    0     111.530    111.000      0.530      0.004      0.706
 C6   C7 #13     H7_   20    1    5    0     111.540    111.000      0.540      0.004      0.706
 C8   C7 #13     H7     1    1    5    0     112.431    110.549      1.882      0.049      0.636
 C8   C7 #13     H7_    1    1    5    0     112.433    110.549      1.884      0.049      0.636
 H7   C7 #13     H7_    5    1    5    0     109.944    108.836      1.108      0.014      0.516
 F5   C8 #14     F6    11    1   11    0     109.122    106.081      3.041      0.325      1.638
 F5   C8 #14     C1    11    1   20    0     112.114    107.637      4.477      0.529      1.243
 F5   C8 #14     C7    11    1    1    0     112.390    108.313      4.077      0.434      1.225
 F6   C8 #14     C1    11    1   20    0     111.140    107.637      3.503      0.326      1.243
 F6   C8 #14     C7    11    1    1    0     111.514    108.313      3.201      0.269      1.225
 C1   C8 #14     C7    20    1    1    0     100.383    108.659     -8.276      1.622      1.021

     TOTAL ANGLE STRAIN ENERGY =    29.8226


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 F1   C1 #7      C2    11   20   20    0     120.883      4.210     -0.004     -0.013      0.300
 C2   C1 #7      F1    20   20   11    0     120.883      4.210      0.023      0.074      0.300
 F1   C1 #7      C5    11   20   20    0     119.000      2.327     -0.004     -0.007      0.300
 C5   C1 #7      F1    20   20   11    0     119.000      2.327      0.041      0.072      0.300
 F1   C1 #7      C8    11   20    1    0     116.009      5.016     -0.004     -0.015      0.300
 C8   C1 #7      F1     1   20   11    0     116.009      5.016      0.008      0.030      0.300
 C2   C1 #7      C5    20   20   20    4      80.583     -9.711      0.023     -0.161      0.283
 C5   C1 #7      C2    20   20   20    4      80.583     -9.711      0.041     -0.283      0.283
 C2   C1 #7      C8    20   20    1    0     107.301     -6.012      0.023     -0.001      0.004
 C8   C1 #7      C2     1   20   20    0     107.301     -6.012      0.008     -0.022      0.179
 C5   C1 #7      C8    20   20    1    0     107.544     -5.769      0.041     -0.002      0.004
 C8   C1 #7      C5     1   20   20    0     107.544     -5.769      0.008     -0.021      0.179
 F2   C2 #8      C1    11   20   20    0     120.883      4.210     -0.004     -0.013      0.300
 C1   C2 #8      F2    20   20   11    0     120.883      4.210      0.023      0.074      0.300
 F2   C2 #8      C3    11   20    1    0     116.010      5.017     -0.004     -0.016      0.300
 C3   C2 #8      F2     1   20   11    0     116.010      5.017      0.008      0.030      0.300
 F2   C2 #8      C6    11   20   20    0     119.001      2.328     -0.004     -0.007      0.300
 C6   C2 #8      F2    20   20   11    0     119.001      2.328      0.041      0.072      0.300
 C1   C2 #8      C3    20   20    1    0     107.301     -6.012      0.023     -0.001      0.004
 C3   C2 #8      C1     1   20   20    0     107.301     -6.012      0.008     -0.022      0.179
 C1   C2 #8      C6    20   20   20    4      80.581     -9.713      0.023     -0.161      0.283
 C6   C2 #8      C1    20   20   20    4      80.581     -9.713      0.041     -0.283      0.283
 C3   C2 #8      C6     1   20   20    0     107.543     -5.770      0.008     -0.021      0.179
 C6   C2 #8      C3    20   20    1    0     107.543     -5.770      0.041     -0.002      0.004
 F3   C3 #9      F4    11    1   11    0     109.124      3.043     -0.011     -0.049      0.586
 F4   C3 #9      F3    11    1   11    0     109.124      3.043     -0.015     -0.065      0.586
 F3   C3 #9      C2    11    1   20    0     111.141      3.504     -0.011     -0.029      0.300
 C2   C3 #9      F3    20    1   11    0     111.141      3.504      0.008      0.021      0.300
 F3   C3 #9      C4    11    1    1    0     111.514      3.201     -0.011     -0.056      0.633
 C4   C3 #9      F3     1    1   11    0     111.514      3.201      0.007      0.012      0.209
 F4   C3 #9      C2    11    1   20    0     112.114      4.477     -0.015     -0.049      0.300
 C2   C3 #9      F4    20    1   11    0     112.114      4.477      0.008      0.027      0.300
 F4   C3 #9      C4    11    1    1    0     112.384      4.071     -0.015     -0.094      0.633
 C4   C3 #9      F4     1    1   11    0     112.384      4.071      0.007      0.016      0.209
 C2   C3 #9      C4    20    1    1    0     100.385     -8.274      0.008     -0.050      0.300
 C4   C3 #9      C2     1    1   20    0     100.385     -8.274      0.007     -0.046      0.300
 C3   C4 #10     C5     1    1   20    0      98.575    -10.084      0.007     -0.056      0.300
 C5   C4 #10     C3    20    1    1    0      98.575    -10.084      0.019     -0.148      0.300
 C3   C4 #10     H4     1    1    5    0     112.432      1.883      0.007      0.008      0.227
 H4   C4 #10     C3     5    1    1    0     112.432      1.883      0.001      0.000      0.070
 C3   C4 #10     H4_    1    1    5    0     112.434      1.885      0.007      0.008      0.227
 H4_  C4 #10     C3     5    1    1    0     112.434      1.885      0.001      0.000      0.070
 C5   C4 #10     H4    20    1    5    0     111.530      0.530      0.019      0.008      0.327
 H4   C4 #10     C5     5    1   20    0     111.530      0.530      0.001      0.000      0.069
 C5   C4 #10     H4_   20    1    5    0     111.537      0.537      0.019      0.009      0.327
 H4_  C4 #10     C5     5    1   20    0     111.537      0.537      0.001      0.000      0.069
 H4   C4 #10     H4_    5    1    5    0     109.947      1.111      0.001      0.000      0.115
 H4_  C4 #10     H4     5    1    5    0     109.947      1.111      0.001      0.000      0.115
 C1   C5 #11     C4    20   20    1    0     107.052     -6.261      0.041     -0.003      0.004
 C4   C5 #11     C1     1   20   20    0     107.052     -6.261      0.019     -0.055      0.179
 C1   C5 #11     C6    20   20   20    4      79.758    -10.536      0.041     -0.307      0.283
 C6   C5 #11     C1    20   20   20    4      79.758    -10.536      0.050     -0.375      0.283
 C1   C5 #11     H5    20   20    5    0     118.462      4.522      0.041      0.037      0.079
 H5   C5 #11     C1     5   20   20    0     118.462      4.522     -0.002     -0.002      0.101
 C4   C5 #11     C6     1   20   20    0     108.282     -5.031      0.019     -0.044      0.179
 C6   C5 #11     C4    20   20    1    0     108.282     -5.031      0.050     -0.003      0.004
 C4   C5 #11     H5     1   20    5    0     118.526      4.469      0.019      0.063      0.290
 H5   C5 #11     C4     5   20    1    0     118.526      4.469     -0.002     -0.002      0.098
 C6   C5 #11     H5    20   20    5    0     118.168      4.228      0.050      0.042      0.079
 H5   C5 #11     C6     5   20   20    0     118.168      4.228     -0.002     -0.002      0.101
 C2   C6 #12     C5    20   20   20    4      79.760    -10.534      0.041     -0.307      0.283
 C5   C6 #12     C2    20   20   20    4      79.760    -10.534      0.050     -0.375      0.283
 C2   C6 #12     C7    20   20    1    0     107.052     -6.261      0.041     -0.003      0.004
 C7   C6 #12     C2     1   20   20    0     107.052     -6.261      0.019     -0.055      0.179
 C2   C6 #12     H6    20   20    5    0     118.462      4.522      0.041      0.037      0.079
 H6   C6 #12     C2     5   20   20    0     118.462      4.522     -0.002     -0.002      0.101
 C5   C6 #12     C7    20   20    1    0     108.283     -5.030      0.050     -0.003      0.004
 C7   C6 #12     C5     1   20   20    0     108.283     -5.030      0.019     -0.044      0.179
 C5   C6 #12     H6    20   20    5    0     118.166      4.226      0.050      0.042      0.079
 H6   C6 #12     C5     5   20   20    0     118.166      4.226     -0.002     -0.002      0.101
 C7   C6 #12     H6     1   20    5    0     118.527      4.470      0.019      0.063      0.290
 H6   C6 #12     C7     5   20    1    0     118.527      4.470     -0.002     -0.002      0.098
 C6   C7 #13     C8    20    1    1    0      98.577    -10.082      0.019     -0.148      0.300
 C8   C7 #13     C6     1    1   20    0      98.577    -10.082      0.007     -0.056      0.300
 C6   C7 #13     H7    20    1    5    0     111.530      0.530      0.019      0.008      0.327
 H7   C7 #13     C6     5    1   20    0     111.530      0.530      0.001      0.000      0.069
 C6   C7 #13     H7_   20    1    5    0     111.540      0.540      0.019      0.009      0.327
 H7_  C7 #13     C6     5    1   20    0     111.540      0.540      0.001      0.000      0.069
 C8   C7 #13     H7     1    1    5    0     112.431      1.882      0.007      0.008      0.227
 H7   C7 #13     C8     5    1    1    0     112.431      1.882      0.001      0.000      0.070
 C8   C7 #13     H7_    1    1    5    0     112.433      1.884      0.007      0.008      0.227
 H7_  C7 #13     C8     5    1    1    0     112.433      1.884      0.001      0.000      0.070
 H7   C7 #13     H7_    5    1    5    0     109.944      1.108      0.001      0.000      0.115
 H7_  C7 #13     H7     5    1    5    0     109.944      1.108      0.001      0.000      0.115
 F5   C8 #14     F6    11    1   11    0     109.122      3.041     -0.015     -0.065      0.586
 F6   C8 #14     F5    11    1   11    0     109.122      3.041     -0.011     -0.049      0.586
 F5   C8 #14     C1    11    1   20    0     112.114      4.477     -0.015     -0.049      0.300
 C1   C8 #14     F5    20    1   11    0     112.114      4.477      0.008      0.027      0.300
 F5   C8 #14     C7    11    1    1    0     112.390      4.077     -0.015     -0.095      0.633
 C7   C8 #14     F5     1    1   11    0     112.390      4.077      0.007      0.016      0.209
 F6   C8 #14     C1    11    1   20    0     111.140      3.503     -0.011     -0.029      0.300
 C1   C8 #14     F6    20    1   11    0     111.140      3.503      0.008      0.021      0.300
 F6   C8 #14     C7    11    1    1    0     111.514      3.201     -0.011     -0.056      0.633
 C7   C8 #14     F6     1    1   11    0     111.514      3.201      0.007      0.012      0.209
 C1   C8 #14     C7    20    1    1    0     100.383     -8.276      0.008     -0.050      0.300
 C7   C8 #14     C1     1    1   20    0     100.383     -8.276      0.007     -0.046      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.0645


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 F1   C1 #7      C2 #8      F2       11  20  20  11     0     -78.321     0.043   0.000   0.000   0.200
 F1   C1 #7      C2 #8      C3       11  20  20   1     0      57.856     0.001   0.000   0.000   0.200
 F1   C1 #7      C2 #8      C6       11  20  20  20     0     163.423     0.035   0.000   0.000   0.200
 F1   C1 #7      C5 #11     C4       11  20  20   1     0     -59.031     0.000   0.000   0.000   0.200
 F1   C1 #7      C5 #11     C6       11  20  20  20     0    -165.173     0.029   0.000   0.000   0.200
 F1   C1 #7      C5 #11     H5       11  20  20   5     0      78.231     0.042   0.000   0.000   0.200
 F1   C1 #7      C8 #14     F5       11  20   1  11     0      61.097     0.000   0.000   0.000   0.350
 F1   C1 #7      C8 #14     F6       11  20   1  11     0     -61.329     0.000   0.000   0.000   0.350
 F1   C1 #7      C8 #14     C7       11  20   1   1     0    -179.401     0.000   0.000   0.000   0.350
 F2   C2 #8      C1 #7      C5       11  20  20  20     0     163.423     0.035   0.000   0.000   0.200
 F2   C2 #8      C1 #7      C8       11  20  20   1     0      57.855     0.001   0.000   0.000   0.200
 F2   C2 #8      C3 #9      F3       11  20   1  11     0     -61.329     0.000   0.000   0.000   0.350
 F2   C2 #8      C3 #9      F4       11  20   1  11     0      61.101     0.000   0.000   0.000   0.350
 F2   C2 #8      C3 #9      C4       11  20   1   1     0    -179.403     0.000   0.000   0.000   0.350
 F2   C2 #8      C6 #12     C5       11  20  20  20     0    -165.172     0.029   0.000   0.000   0.200
 F2   C2 #8      C6 #12     C7       11  20  20   1     0     -59.029     0.000   0.000   0.000   0.200
 F2   C2 #8      C6 #12     H6       11  20  20   5     0      78.233     0.042   0.000   0.000   0.200
 F3   C3 #9      C2 #8      C1       11   1  20  20     0     160.064     0.087   0.000   0.000   0.350
 F3   C3 #9      C2 #8      C6       11   1  20  20     0      74.727     0.050   0.000   0.000   0.350
 F3   C3 #9      C4 #10     C5       11   1   1  20     0    -116.990     0.298   0.000   0.000   0.300
 F3   C3 #9      C4 #10     H4       11   1   1   5     0       0.640     0.291   0.000   0.516   0.291
 F3   C3 #9      C4 #10     H4_      11   1   1   5     0     125.371     0.628   0.000   0.516   0.291
 F4   C3 #9      C2 #8      C1       11   1  20  20     0     -77.505     0.069   0.000   0.000   0.350
 F4   C3 #9      C2 #8      C6       11   1  20  20     0    -162.842     0.066   0.000   0.000   0.350
 F4   C3 #9      C4 #10     C5       11   1   1  20     0     120.109     0.300   0.000   0.000   0.300
 F4   C3 #9      C4 #10     H4       11   1   1   5     0    -122.261     0.659   0.000   0.516   0.291
 F4   C3 #9      C4 #10     H4_      11   1   1   5     0       2.470     0.291   0.000   0.516   0.291
 F5   C8 #14     C1 #7      C2       11   1  20  20     0     -77.508     0.069   0.000   0.000   0.350
 F5   C8 #14     C1 #7      C5       11   1  20  20     0    -162.848     0.066   0.000   0.000   0.350
 F5   C8 #14     C7 #13     C6       11   1   1  20     0     120.109     0.300   0.000   0.000   0.300
 F5   C8 #14     C7 #13     H7       11   1   1   5     0    -122.260     0.659   0.000   0.516   0.291
 F5   C8 #14     C7 #13     H7_      11   1   1   5     0       2.466     0.291   0.000   0.516   0.291
 F6   C8 #14     C1 #7      C2       11   1  20  20     0     160.065     0.087   0.000   0.000   0.350
 F6   C8 #14     C1 #7      C5       11   1  20  20     0      74.726     0.049   0.000   0.000   0.350
 F6   C8 #14     C7 #13     C6       11   1   1  20     0    -116.988     0.298   0.000   0.000   0.300
 F6   C8 #14     C7 #13     H7       11   1   1   5     0       0.643     0.291   0.000   0.516   0.291
 F6   C8 #14     C7 #13     H7_      11   1   1   5     0     125.368     0.628   0.000   0.516   0.291
 C1   C2 #8      C3 #9      C4       20  20   1   1     5      41.991     0.072   0.000   0.000   0.350
 C1   C2 #8      C6 #12     C5       20  20  20  20     4     -44.978     0.000   0.000   0.000   0.000
 C1   C2 #8      C6 #12     C7       20  20  20   1     5      61.165     0.000   0.000   0.000   0.236
 C1   C2 #8      C6 #12     H6       20  20  20   5     0    -161.572     0.065  -0.057   0.000   0.307
 C1   C5 #11     C4 #10     C3       20  20   1   1     5     -42.895     0.066   0.000   0.000   0.350
 C1   C5 #11     C4 #10     H4       20  20   1   5     0    -161.210     0.081   0.000   0.000   0.361
 C1   C5 #11     C4 #10     H4_      20  20   1   5     0      75.426     0.056   0.000   0.000   0.361
 C1   C5 #11     C6 #12     C2       20  20  20  20     4      44.474     0.000   0.000   0.000   0.000
 C1   C5 #11     C6 #12     C7       20  20  20   1     5     -60.248     0.000   0.000   0.000   0.236
 C1   C5 #11     C6 #12     H6       20  20  20   5     0     161.386     0.066  -0.057   0.000   0.307
 C1   C8 #14     C7 #13     C6       20   1   1  20     5       0.808     1.699   0.200  -0.800   1.500
 C1   C8 #14     C7 #13     H7       20   1   1   5     0     118.439     0.299   0.000   0.000   0.300
 C1   C8 #14     C7 #13     H7_      20   1   1   5     0    -116.835     0.298   0.000   0.000   0.300
 C2   C1 #7      C5 #11     C4       20  20  20   1     5      61.164     0.000   0.000   0.000   0.236
 C2   C1 #7      C5 #11     C6       20  20  20  20     4     -44.978     0.000   0.000   0.000   0.000
 C2   C1 #7      C5 #11     H5       20  20  20   5     0    -161.574     0.065  -0.057   0.000   0.307
 C2   C1 #7      C8 #14     C7       20  20   1   1     5      41.993     0.072   0.000   0.000   0.350
 C2   C3 #9      C4 #10     C5       20   1   1  20     5       0.809     1.699   0.200  -0.800   1.500
 C2   C3 #9      C4 #10     H4       20   1   1   5     0     118.439     0.299   0.000   0.000   0.300
 C2   C3 #9      C4 #10     H4_      20   1   1   5     0    -116.830     0.298   0.000   0.000   0.300
 C2   C6 #12     C5 #11     C4       20  20  20   1     5     -60.248     0.000   0.000   0.000   0.236
 C2   C6 #12     C5 #11     H5       20  20  20   5     0     161.385     0.066  -0.057   0.000   0.307
 C2   C6 #12     C7 #13     C8       20  20   1   1     5     -42.896     0.066   0.000   0.000   0.350
 C2   C6 #12     C7 #13     H7       20  20   1   5     0    -161.212     0.081   0.000   0.000   0.361
 C2   C6 #12     C7 #13     H7_      20  20   1   5     0      75.426     0.056   0.000   0.000   0.361
 C3   C2 #8      C1 #7      C5        1  20  20  20     5     -60.400     0.000   0.000   0.000   0.236
 C3   C2 #8      C1 #7      C8        1  20  20   1     0    -165.968     0.026   0.000   0.000   0.200
 C3   C2 #8      C6 #12     C5        1  20  20  20     5      60.314     0.000   0.000   0.000   0.236
 C3   C2 #8      C6 #12     C7        1  20  20   1     0     166.456     0.024   0.000   0.000   0.200
 C3   C2 #8      C6 #12     H6        1  20  20   5     0     -56.281     0.111   0.067   0.081   0.347
 C3   C4 #10     C5 #11     C6        1   1  20  20     5      41.681     0.075   0.000   0.000   0.350
 C3   C4 #10     C5 #11     H5        1   1  20   5     0     179.875     0.000   0.000   0.000   0.350
 C4   C3 #9      C2 #8      C6        1   1  20  20     5     -43.346     0.062   0.000   0.000   0.350
 C4   C5 #11     C1 #7      C8        1  20  20   1     0     166.455     0.024   0.000   0.000   0.200
 C4   C5 #11     C6 #12     C7        1  20  20   1     0    -164.971     0.029   0.000   0.000   0.200
 C4   C5 #11     C6 #12     H6        1  20  20   5     0      56.663     0.111   0.067   0.081   0.347
 C5   C1 #7      C2 #8      C6       20  20  20  20     4      45.166     0.000   0.000   0.000   0.000
 C5   C1 #7      C8 #14     C7       20  20   1   1     5     -43.346     0.062   0.000   0.000   0.350
 C5   C6 #12     C7 #13     C8       20  20   1   1     5      41.682     0.075   0.000   0.000   0.350
 C5   C6 #12     C7 #13     H7       20  20   1   5     0     -76.634     0.064   0.000   0.000   0.361
 C5   C6 #12     C7 #13     H7_      20  20   1   5     0     160.004     0.090   0.000   0.000   0.361
 C6   C2 #8      C1 #7      C8       20  20  20   1     5     -60.402     0.000   0.000   0.000   0.236
 C6   C5 #11     C1 #7      C8       20  20  20   1     5      60.313     0.000   0.000   0.000   0.236
 C6   C5 #11     C4 #10     H4       20  20   1   5     0     -76.634     0.064   0.000   0.000   0.361
 C6   C5 #11     C4 #10     H4_      20  20   1   5     0     160.002     0.090   0.000   0.000   0.361
 C7   C6 #12     C5 #11     H5        1  20  20   5     0      56.662     0.111   0.067   0.081   0.347
 C8   C1 #7      C5 #11     H5        1  20  20   5     0     -56.283     0.111   0.067   0.081   0.347
 C8   C7 #13     C6 #12     H6        1   1  20   5     0     179.874     0.000   0.000   0.000   0.350
 H4   C4 #10     C5 #11     H5        5   1  20   5     0      61.560     0.001   0.000   0.000   0.344
 H4_  C4 #10     C5 #11     H5        5   1  20   5     0     -61.804     0.001   0.000   0.000   0.344
 H5   C5 #11     C6 #12     H6        5  20  20   5     0     -81.704     0.123   0.000   0.000   0.424
 H6   C6 #12     C7 #13     H7        5  20   1   5     0      61.558     0.001   0.000   0.000   0.344
 H6   C6 #12     C7 #13     H7_       5  20   1   5     0     -61.804     0.001   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =    12.3940


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     9.301     1.320    14.167   -12.847     7.981     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 F2 #2      F1 #1       3.271   -0.064    0.025   -0.089    6.659  2.992  0.080 
 F3 #3      F2 #2       2.878   -0.075    0.131   -0.207    8.619  2.992  0.080 
 F4 #4      F1 #1       2.944   -0.080    0.099   -0.178   11.238  2.992  0.080 
 F4 #4      F2 #2       2.891   -0.077    0.124   -0.201    8.580  2.992  0.080 
 F5 #5      F1 #1       2.891   -0.077    0.124   -0.201    8.580  2.992  0.080 
 F5 #5      F2 #2       2.944   -0.080    0.099   -0.178   11.238  2.992  0.080 
 F6 #6      F1 #1       2.878   -0.075    0.131   -0.207    8.619  2.992  0.080 
 C1 #7      F3 #3       3.649   -0.051    0.044   -0.095   -6.821  3.604  0.052 
 C1 #7      F4 #4       3.015    0.124    0.454   -0.330   -8.233  3.604  0.052 
 C2 #8      F5 #5       3.015    0.124    0.454   -0.330   -8.233  3.604  0.052 
 C2 #8      F6 #6       3.649   -0.051    0.044   -0.095   -6.821  3.604  0.052 
 C3 #9      F1 #1       2.979    0.164    0.521   -0.357  -16.664  3.604  0.052 
 C4 #10     F1 #1       2.974    0.170    0.530   -0.360    0.000  3.604  0.052 
 C4 #10     F2 #2       3.594   -0.052    0.053   -0.105    0.000  3.604  0.052 
 C5 #11     F2 #2       3.327   -0.033    0.141   -0.174    0.000  3.604  0.052 
 C5 #11     F3 #3       3.250   -0.015    0.187   -0.203    0.000  3.604  0.052 
 C5 #11     F4 #4       3.284   -0.024    0.166   -0.190    0.000  3.604  0.052 
 C5 #11     F5 #5       3.681   -0.051    0.039   -0.090    0.000  3.604  0.052 
 C5 #11     F6 #6       2.988    0.153    0.502   -0.349    0.000  3.604  0.052 
 C6 #12     F1 #1       3.327   -0.033    0.141   -0.174    0.000  3.604  0.052 
 C6 #12     F3 #3       2.988    0.153    0.502   -0.349    0.000  3.604  0.052 
 C6 #12     F4 #4       3.681   -0.051    0.039   -0.090    0.000  3.604  0.052 
 C6 #12     F5 #5       3.284   -0.024    0.166   -0.190    0.000  3.604  0.052 
 C6 #12     F6 #6       3.250   -0.015    0.187   -0.203    0.000  3.604  0.052 
 C7 #13     F1 #1       3.594   -0.052    0.053   -0.105    0.000  3.604  0.052 
 C7 #13     F2 #2       2.974    0.170    0.530   -0.360    0.000  3.604  0.052 
 C7 #13     C3 #9       3.792   -0.064    0.109   -0.173    0.000  3.938  0.068 
 C7 #13     C4 #10      3.826   -0.066    0.098   -0.164    0.000  3.938  0.068 
 C8 #14     F2 #2       2.979    0.164    0.521   -0.357  -16.664  3.604  0.052 
 C8 #14     C3 #9       3.769   -0.062    0.118   -0.180   30.153  3.938  0.068 
 C8 #14     C4 #10      3.792   -0.064    0.109   -0.173    0.000  3.938  0.068 
 H4 #15     F3 #3       2.440    0.156    0.450   -0.294    0.000  2.981  0.040 
 H4 #15     F4 #4       3.145   -0.036    0.020   -0.056    0.000  2.981  0.040 
 H4 #15     C1 #7       3.442   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H4 #15     C2 #8       3.087    0.032    0.185   -0.152    0.000  3.599  0.028 
 H4 #15     C6 #12      2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H4_ #16    F1 #1       2.857   -0.037    0.069   -0.106    0.000  2.981  0.040 
 H4_ #16    F3 #3       3.156   -0.036    0.019   -0.055    0.000  2.981  0.040 
 H4_ #16    F4 #4       2.457    0.135    0.416   -0.281    0.000  2.981  0.040 
 H4_ #16    C1 #7       2.863    0.183    0.431   -0.248    0.000  3.599  0.028 
 H4_ #16    C2 #8       3.075    0.037    0.194   -0.156    0.000  3.599  0.028 
 H4_ #16    C6 #12      3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H5 #17     F1 #1       3.056   -0.039    0.029   -0.068    0.000  2.981  0.040 
 H5 #17     F6 #6       2.824   -0.035    0.079   -0.114    0.000  2.981  0.040 
 H5 #17     C2 #8       3.066    0.041    0.200   -0.159    0.000  3.599  0.028 
 H5 #17     C3 #9       3.345   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H5 #17     C7 #13      2.844    0.205    0.464   -0.259    0.000  3.599  0.028 
 H5 #17     C8 #14      2.816    0.240    0.516   -0.276    0.000  3.599  0.028 
 H5 #17     H4 #15      2.647   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H5 #17     H4_ #16     2.649   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H6 #18     F2 #2       3.056   -0.039    0.029   -0.068    0.000  2.981  0.040 
 H6 #18     F3 #3       2.824   -0.035    0.079   -0.114    0.000  2.981  0.040 
 H6 #18     C1 #7       3.066    0.041    0.200   -0.159    0.000  3.599  0.028 
 H6 #18     C3 #9       2.816    0.240    0.516   -0.276    0.000  3.599  0.028 
 H6 #18     C4 #10      2.844    0.205    0.464   -0.259    0.000  3.599  0.028 
 H6 #18     C8 #14      3.345   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H6 #18     H4 #15      2.833   -0.020    0.039   -0.059    0.000  2.970  0.022 
 H6 #18     H5 #17      2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7 #19     F5 #5       3.145   -0.036    0.020   -0.056    0.000  2.981  0.040 
 H7 #19     F6 #6       2.440    0.156    0.450   -0.294    0.000  2.981  0.040 
 H7 #19     C1 #7       3.087    0.032    0.185   -0.152    0.000  3.599  0.028 
 H7 #19     C2 #8       3.442   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H7 #19     C5 #11      2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H7 #19     H5 #17      2.833   -0.020    0.039   -0.059    0.000  2.970  0.022 
 H7 #19     H6 #18      2.647   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H7_ #20    F2 #2       2.857   -0.037    0.069   -0.106    0.000  2.981  0.040 
 H7_ #20    F5 #5       2.457    0.135    0.416   -0.281    0.000  2.981  0.040 
 H7_ #20    F6 #6       3.156   -0.036    0.019   -0.055    0.000  2.981  0.040 
 H7_ #20    C1 #7       3.075    0.037    0.194   -0.156    0.000  3.599  0.028 
 H7_ #20    C2 #8       2.863    0.183    0.431   -0.248    0.000  3.599  0.028 
 H7_ #20    C5 #11      3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7_ #20    H6 #18      2.649   -0.001    0.090   -0.091    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEZNIF

 RING  1 HAS   2 SUBRINGS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4         9
 C2 #5         3    C3 #6         1    C4 #7         2    C5 #8         2
 C6 #9         2    C7 #10        2    C8 #11        1    C9 #12        2
 C10 #13       2    C11 #14       1    C12 #15       1    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H9 #20        5
 H10 #21       5    H111 #22      5    H112 #23      5    H121 #24      5
 H122 #25      5    H123 #26      5    H1 #27        5    H2 #28        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    N1 #4       N=C 
 C2 #5       C=N    C3 #6       CR     C4 #7       C=C    C5 #8       C=C 
 C6 #9       C=C    C7 #10      C=C    C8 #11      CR     C9 #12      C=C 
 C10 #13     C=C    C11 #14     CR     C12 #15     CR     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H9 #20      HC  
 H10 #21     HC     H111 #22    HC     H112 #23    HC     H121 #24    HC  
 H122 #25    HC     H123 #26    HC     H1 #27      HC     H2 #28      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.172    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.621
 C2 #5      0.412    C3 #6      0.199    C4 #7     -0.288    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.288    C8 #11     0.276    C9 #12    -0.288
 C10 #13    0.021    C11 #14    0.000    C12 #15    0.105    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.150    H9 #20     0.150
 H10 #21    0.150    H111 #22   0.000    H112 #23   0.000    H121 #24   0.000
 H122 #25   0.000    H123 #26   0.000    H1 #27     0.000    H2 #28     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H111 #22   0.000    H112 #23   0.000    H121 #24   0.000
 H122 #25   0.000    H123 #26   0.000    H1 #27     0.000    H2 #28     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     85.50222
 
 Bond Stretching          2.99569
 Angle Bending           23.70970
 Out-of-Plane Bending     0.02535
 Stretch-Bend            -0.90276
 Bond Torsion
     Rotatable Bonds      1.81918
     Ring Bonds          -4.56550
     Total Torsion       -2.74632
 Nonbonded
     vdW Repulsion       47.89889
     vdW Attraction     -30.51689
     Net vdW             17.38200
 Electrostatic           45.03855
 
     RMS gradient =  1.17E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      O2 #3         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      C2 #5         18    3     0      1.839    1.760    0.079     1.303     3.394
 S1 #1      C12 #15       18    1     0      1.772    1.772    0.000     0.000     3.258
 N1 #4      C2 #5          9    3     0      1.306    1.290    0.016     0.178    10.077
 N1 #4      C10 #13        9    2     1      1.361    1.360    0.001     0.001     6.385
 C2 #5      C3 #6          3    1     0      1.534    1.492    0.042     0.486     4.190
 C3 #6      C4 #7          1    2     0      1.507    1.482    0.025     0.192     4.539
 C3 #6      C11 #14        1    1     0      1.524    1.508    0.016     0.078     4.258
 C3 #6      H1 #27         1    5     0      1.100    1.093    0.007     0.015     4.766
 C4 #7      C5 #8          2    2     0      1.341    1.333    0.008     0.040     9.505
 C4 #7      H4 #16         2    5     0      1.092    1.083    0.009     0.031     5.170
 C5 #8      C6 #9          2    2     1      1.441    1.430    0.011     0.046     5.310
 C5 #8      H5 #17         2    5     0      1.091    1.083    0.008     0.022     5.170
 C6 #9      C7 #10         2    2     0      1.341    1.333    0.008     0.040     9.505
 C6 #9      H6 #18         2    5     0      1.090    1.083    0.007     0.016     5.170
 C7 #10     C8 #11         2    1     0      1.509    1.482    0.027     0.220     4.539
 C7 #10     H7 #19         2    5     0      1.089    1.083    0.006     0.013     5.170
 C8 #11     C9 #12         1    2     0      1.501    1.482    0.019     0.110     4.539
 C8 #11     C11 #14        1    1     0      1.526    1.508    0.018     0.092     4.258
 C8 #11     H2 #28         1    5     0      1.099    1.093    0.006     0.013     4.766
 C9 #12     C10 #13        2    2     0      1.338    1.333    0.005     0.014     9.505
 C9 #12     H9 #20         2    5     0      1.091    1.083    0.008     0.024     5.170
 C10 #13    H10 #21        2    5     0      1.092    1.083    0.009     0.029     5.170
 C11 #14    H111 #22       1    5     0      1.099    1.093    0.006     0.014     4.766
 C11 #14    H112 #23       1    5     0      1.099    1.093    0.006     0.013     4.766
 C12 #15    H121 #24       1    5     0      1.091    1.093   -0.002     0.001     4.766
 C12 #15    H122 #25       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C12 #15    H123 #26       1    5     0      1.091    1.093   -0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.9957


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.507    120.924      0.583      0.012      1.569
 O1   S1 #1      C2    32   18    3    0     105.174    103.453      1.721      0.100      1.557
 O1   S1 #1      C12   32   18    1    0     109.104    107.066      2.038      0.130      1.446
 O2   S1 #1      C2    32   18    3    0     105.240    103.453      1.787      0.108      1.557
 O2   S1 #1      C12   32   18    1    0     109.057    107.066      1.991      0.124      1.446
 C2   S1 #1      C12    3   18    1    0     105.532    100.883      4.649      0.569      1.242
 C2   N1 #4      C10    3    9    2    1     125.084    109.856     15.228      5.643      1.242
 S1   C2 #5      N1    18    3    9    0     112.393    114.698     -2.305      0.133      1.121
 S1   C2 #5      C3    18    3    1    0     121.765    134.097    -12.332      2.651      0.732
 N1   C2 #5      C3     9    3    1    0     125.839    119.788      6.051      0.752      0.978
 C2   C3 #6      C4     3    1    2    0     110.322    104.829      5.493      0.424      0.667
 C2   C3 #6      C11    3    1    1    0     109.031    107.517      1.514      0.039      0.777
 C2   C3 #6      H1     3    1    5    0     104.648    108.385     -3.737      0.204      0.650
 C4   C3 #6      C11    2    1    1    0     120.601    109.445     11.156      1.852      0.736
 C4   C3 #6      H1     2    1    5    0     105.192    110.292     -5.100      0.373      0.632
 C11  C3 #6      H1     1    1    5    0     105.722    110.549     -4.827      0.336      0.636
 C3   C4 #7      C5     1    2    2    0     129.884    122.141      7.743      0.836      0.672
 C3   C4 #7      H4     1    2    5    0     114.066    120.108     -6.042      0.372      0.446
 C5   C4 #7      H4     2    2    5    0     116.044    121.004     -4.960      0.299      0.535
 C4   C5 #8      C6     2    2    2    1     128.527    121.550      6.977      0.758      0.747
 C4   C5 #8      H5     2    2    5    0     117.509    121.004     -3.495      0.147      0.535
 C6   C5 #8      H5     2    2    5    1     113.949    118.442     -4.493      0.211      0.463
 C5   C6 #9      C7     2    2    2    1     126.843    121.550      5.293      0.442      0.747
 C5   C6 #9      H6     2    2    5    1     114.842    118.442     -3.600      0.135      0.463
 C7   C6 #9      H6     2    2    5    0     118.200    121.004     -2.804      0.094      0.535
 C6   C7 #10     C8     2    2    1    0     126.644    122.141      4.503      0.289      0.672
 C6   C7 #10     H7     2    2    5    0     117.777    121.004     -3.227      0.125      0.535
 C8   C7 #10     H7     1    2    5    0     115.563    120.108     -4.545      0.208      0.446
 C7   C8 #11     C9     2    1    2    0     110.393    111.453     -1.060      0.028      1.113
 C7   C8 #11     C11    2    1    1    0     110.506    109.445      1.061      0.018      0.736
 C7   C8 #11     H2     2    1    5    0     106.115    110.292     -4.177      0.249      0.632
 C9   C8 #11     C11    2    1    1    0     116.265    109.445      6.820      0.715      0.736
 C9   C8 #11     H2     2    1    5    0     106.634    110.292     -3.658      0.190      0.632
 C11  C8 #11     H2     1    1    5    0     106.280    110.549     -4.269      0.262      0.636
 C8   C9 #12     C10    1    2    2    0     130.850    122.141      8.709      1.049      0.672
 C8   C9 #12     H9     1    2    5    0     113.534    120.108     -6.574      0.442      0.446
 C10  C9 #12     H9     2    2    5    0     115.612    121.004     -5.392      0.354      0.535
 N1   C10 #13    C9     9    2    2    1     132.213    123.536      8.677      1.489      0.960
 N1   C10 #13    H10    9    2    5    1     112.098    117.000     -4.902      0.350      0.643
 C9   C10 #13    H10    2    2    5    0     115.612    121.004     -5.392      0.354      0.535
 C3   C11 #14    C8     1    1    1    0     114.058    109.608      4.450      0.358      0.851
 C3   C11 #14    H111   1    1    5    0     109.316    110.549     -1.233      0.021      0.636
 C3   C11 #14    H112   1    1    5    0     109.216    110.549     -1.333      0.025      0.636
 C8   C11 #14    H111   1    1    5    0     108.764    110.549     -1.785      0.045      0.636
 C8   C11 #14    H112   1    1    5    0     109.710    110.549     -0.839      0.010      0.636
 H111 C11 #14    H112   5    1    5    0     105.418    108.836     -3.418      0.135      0.516
 S1   C12 #15    H121  18    1    5    0     109.195    106.855      2.340      0.078      0.663
 S1   C12 #15    H122  18    1    5    0     107.843    106.855      0.988      0.014      0.663
 S1   C12 #15    H123  18    1    5    0     109.229    106.855      2.374      0.081      0.663
 H121 C12 #15    H122   5    1    5    0     109.620    108.836      0.784      0.007      0.516
 H121 C12 #15    H123   5    1    5    0     111.275    108.836      2.439      0.066      0.516
 H122 C12 #15    H123   5    1    5    0     109.609    108.836      0.773      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =    23.7097


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.507      0.583      0.001      0.001      0.404
 O2   S1 #1      O1    32   18   32    0     121.507      0.583      0.001      0.001      0.404
 O1   S1 #1      C2    32   18    3    0     105.174      1.721      0.001      0.002      0.300
 C2   S1 #1      O1     3   18   32    0     105.174      1.721      0.079      0.102      0.300
 O1   S1 #1      C12   32   18    1    0     109.104      2.038      0.001      0.003      0.390
 C12  S1 #1      O1     1   18   32    0     109.104      2.038      0.000      0.000     -0.091
 O2   S1 #1      C2    32   18    3    0     105.240      1.787      0.001      0.002      0.300
 C2   S1 #1      O2     3   18   32    0     105.240      1.787      0.079      0.106      0.300
 O2   S1 #1      C12   32   18    1    0     109.057      1.991      0.001      0.003      0.390
 C12  S1 #1      O2     1   18   32    0     109.057      1.991      0.000      0.000     -0.091
 C2   S1 #1      C12    3   18    1    0     105.532      4.649      0.079      0.276      0.300
 C12  S1 #1      C2     1   18    3    0     105.532      4.649      0.000      0.001      0.300
 C2   N1 #4      C10    3    9    2    1     125.084     15.228      0.016      0.182      0.300
 C10  N1 #4      C2     2    9    3    1     125.084     15.228      0.001      0.014      0.300
 S1   C2 #5      N1    18    3    9    0     112.393     -2.305      0.079     -0.228      0.500
 N1   C2 #5      S1     9    3   18    0     112.393     -2.305      0.016     -0.028      0.300
 S1   C2 #5      C3    18    3    1    0     121.765    -12.332      0.079     -1.222      0.500
 C3   C2 #5      S1     1    3   18    0     121.765    -12.332      0.042     -0.389      0.300
 N1   C2 #5      C3     9    3    1    0     125.839      6.051      0.016      0.073      0.300
 C3   C2 #5      N1     1    3    9    0     125.839      6.051      0.042      0.191      0.300
 C2   C3 #6      C4     3    1    2    0     110.322      5.493      0.042      0.013      0.022
 C4   C3 #6      C2     2    1    3    0     110.322      5.493      0.025      0.071      0.206
 C2   C3 #6      C11    3    1    1    0     109.031      1.514      0.042      0.015      0.092
 C11  C3 #6      C2     1    1    3    0     109.031      1.514      0.016      0.013      0.211
 C2   C3 #6      H1     3    1    5    0     104.648     -3.737      0.042     -0.062      0.157
 H1   C3 #6      C2     5    1    3    0     104.648     -3.737      0.007     -0.007      0.115
 C4   C3 #6      C11    2    1    1    0     120.601     11.156      0.025      0.137      0.197
 C11  C3 #6      C4     1    1    2    0     120.601     11.156      0.016      0.062      0.136
 C4   C3 #6      H1     2    1    5    0     105.192     -5.100      0.025     -0.075      0.234
 H1   C3 #6      C4     5    1    2    0     105.192     -5.100      0.007     -0.007      0.088
 C11  C3 #6      H1     1    1    5    0     105.722     -4.827      0.016     -0.045      0.227
 H1   C3 #6      C11    5    1    1    0     105.722     -4.827      0.007     -0.006      0.070
 C3   C4 #7      C5     1    2    2    0     129.884      7.743      0.025      0.098      0.203
 C5   C4 #7      C3     2    2    1    0     129.884      7.743      0.008      0.031      0.207
 C3   C4 #7      H4     1    2    5    0     114.066     -6.042      0.025     -0.081      0.215
 H4   C4 #7      C3     5    2    1    0     114.066     -6.042      0.009     -0.018      0.128
 C5   C4 #7      H4     2    2    5    0     116.044     -4.960      0.008     -0.020      0.207
 H4   C4 #7      C5     5    2    2    0     116.044     -4.960      0.009     -0.018      0.157
 C4   C5 #8      C6     2    2    2    1     128.527      6.977      0.008      0.030      0.219
 C6   C5 #8      C4     2    2    2    1     128.527      6.977      0.011      0.049      0.250
 C4   C5 #8      H5     2    2    5    0     117.509     -3.495      0.008     -0.014      0.207
 H5   C5 #8      C4     5    2    2    0     117.509     -3.495      0.008     -0.011      0.157
 C6   C5 #8      H5     2    2    5    1     113.949     -4.493      0.011     -0.034      0.267
 H5   C5 #8      C6     5    2    2    1     113.949     -4.493      0.008     -0.014      0.159
 C5   C6 #9      C7     2    2    2    1     126.843      5.293      0.011      0.037      0.250
 C7   C6 #9      C5     2    2    2    1     126.843      5.293      0.008      0.023      0.219
 C5   C6 #9      H6     2    2    5    1     114.842     -3.600      0.011     -0.027      0.267
 H6   C6 #9      C5     5    2    2    1     114.842     -3.600      0.007     -0.010      0.159
 C7   C6 #9      H6     2    2    5    0     118.200     -2.804      0.008     -0.011      0.207
 H6   C6 #9      C7     5    2    2    0     118.200     -2.804      0.007     -0.007      0.157
 C6   C7 #10     C8     2    2    1    0     126.644      4.503      0.008      0.018      0.207
 C8   C7 #10     C6     1    2    2    0     126.644      4.503      0.027      0.061      0.203
 C6   C7 #10     H7     2    2    5    0     117.777     -3.227      0.008     -0.013      0.207
 H7   C7 #10     C6     5    2    2    0     117.777     -3.227      0.006     -0.007      0.157
 C8   C7 #10     H7     1    2    5    0     115.563     -4.545      0.027     -0.065      0.215
 H7   C7 #10     C8     5    2    1    0     115.563     -4.545      0.006     -0.009      0.128
 C7   C8 #11     C9     2    1    2    0     110.393     -1.060      0.027     -0.020      0.282
 C9   C8 #11     C7     2    1    2    0     110.393     -1.060      0.019     -0.014      0.282
 C7   C8 #11     C11    2    1    1    0     110.506      1.061      0.027      0.014      0.197
 C11  C8 #11     C7     1    1    2    0     110.506      1.061      0.018      0.006      0.136
 C7   C8 #11     H2     2    1    5    0     106.115     -4.177      0.027     -0.065      0.234
 H2   C8 #11     C7     5    1    2    0     106.115     -4.177      0.006     -0.006      0.088
 C9   C8 #11     C11    2    1    1    0     116.265      6.820      0.019      0.063      0.197
 C11  C8 #11     C9     1    1    2    0     116.265      6.820      0.018      0.041      0.136
 C9   C8 #11     H2     2    1    5    0     106.634     -3.658      0.019     -0.040      0.234
 H2   C8 #11     C9     5    1    2    0     106.634     -3.658      0.006     -0.005      0.088
 C11  C8 #11     H2     1    1    5    0     106.280     -4.269      0.018     -0.043      0.227
 H2   C8 #11     C11    5    1    1    0     106.280     -4.269      0.006     -0.005      0.070
 C8   C9 #12     C10    1    2    2    0     130.850      8.709      0.019      0.083      0.203
 C10  C9 #12     C8     2    2    1    0     130.850      8.709      0.005      0.021      0.207
 C8   C9 #12     H9     1    2    5    0     113.534     -6.574      0.019     -0.067      0.215
 H9   C9 #12     C8     5    2    1    0     113.534     -6.574      0.008     -0.017      0.128
 C10  C9 #12     H9     2    2    5    0     115.612     -5.392      0.005     -0.013      0.207
 H9   C9 #12     C10    5    2    2    0     115.612     -5.392      0.008     -0.017      0.157
 N1   C10 #13    C9     9    2    2    2     132.213      8.677      0.001      0.008      0.300
 C9   C10 #13    N1     2    2    9    2     132.213      8.677      0.005      0.030      0.300
 N1   C10 #13    H10    9    2    5    2     112.098     -4.902      0.001     -0.005      0.300
 H10  C10 #13    N1     5    2    9    2     112.098     -4.902      0.009     -0.011      0.100
 C9   C10 #13    H10    2    2    5    0     115.612     -5.392      0.005     -0.013      0.207
 H10  C10 #13    C9     5    2    2    0     115.612     -5.392      0.009     -0.019      0.157
 C3   C11 #14    C8     1    1    1    0     114.058      4.450      0.016      0.037      0.206
 C8   C11 #14    C3     1    1    1    0     114.058      4.450      0.018      0.041      0.206
 C3   C11 #14    H111   1    1    5    0     109.316     -1.233      0.016     -0.011      0.227
 H111 C11 #14    C3     5    1    1    0     109.316     -1.233      0.006     -0.001      0.070
 C3   C11 #14    H112   1    1    5    0     109.216     -1.333      0.016     -0.012      0.227
 H112 C11 #14    C3     5    1    1    0     109.216     -1.333      0.006     -0.001      0.070
 C8   C11 #14    H111   1    1    5    0     108.764     -1.785      0.018     -0.018      0.227
 H111 C11 #14    C8     5    1    1    0     108.764     -1.785      0.006     -0.002      0.070
 C8   C11 #14    H112   1    1    5    0     109.710     -0.839      0.018     -0.008      0.227
 H112 C11 #14    C8     5    1    1    0     109.710     -0.839      0.006     -0.001      0.070
 H111 C11 #14    H112   5    1    5    0     105.418     -3.418      0.006     -0.006      0.115
 H112 C11 #14    H111   5    1    5    0     105.418     -3.418      0.006     -0.006      0.115
 S1   C12 #15    H121  18    1    5    0     109.195      2.340      0.000      0.000      0.218
 H121 C12 #15    S1     5    1   18    0     109.195      2.340     -0.002     -0.001      0.121
 S1   C12 #15    H122  18    1    5    0     107.843      0.988      0.000      0.000      0.218
 H122 C12 #15    S1     5    1   18    0     107.843      0.988     -0.001      0.000      0.121
 S1   C12 #15    H123  18    1    5    0     109.229      2.374      0.000      0.000      0.218
 H123 C12 #15    S1     5    1   18    0     109.229      2.374     -0.002     -0.001      0.121
 H121 C12 #15    H122   5    1    5    0     109.620      0.784     -0.002      0.000      0.115
 H122 C12 #15    H121   5    1    5    0     109.620      0.784     -0.001      0.000      0.115
 H121 C12 #15    H123   5    1    5    0     111.275      2.439     -0.002     -0.001      0.115
 H123 C12 #15    H121   5    1    5    0     111.275      2.439     -0.002     -0.001      0.115
 H122 C12 #15    H123   5    1    5    0     109.609      0.773     -0.001      0.000      0.115
 H123 C12 #15    H122   5    1    5    0     109.609      0.773     -0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9028


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   N1   C3 #6         18  3  9  1        -0.447       0.001      0.130
 S1   C2   C3   N1 #4         18  3  1  9         0.486       0.001      0.130
 N1   C2   C3   S1 #1          9  3  1 18        -0.510       0.001      0.130
 C3   C4   C5   H4 #16         1  2  2  5        -0.827       0.000      0.013
 C3   C4   H4   C5 #8          1  2  5  2         0.695       0.000      0.013
 C5   C4   H4   C3 #6          2  2  5  1        -0.706       0.000      0.013
 C4   C5   C6   H5 #17         2  2  2  5        -1.349       0.001      0.013
 C4   C5   H5   C6 #9          2  2  5  2         1.190       0.000      0.013
 C6   C5   H5   C4 #7          2  2  5  2        -1.155       0.000      0.013
 C5   C6   C7   H6 #18         2  2  2  5         3.618       0.004      0.013
 C5   C6   H6   C7 #10         2  2  5  2        -3.190       0.003      0.013
 C7   C6   H6   C5 #8          2  2  5  2         3.285       0.003      0.013
 C6   C7   C8   H7 #19         2  2  1  5        -1.330       0.001      0.013
 C6   C7   H7   C8 #11         2  2  5  1         1.206       0.000      0.013
 C8   C7   H7   C6 #9          1  2  5  2        -1.183       0.000      0.013
 C8   C9   C10  H9 #20         1  2  2  5         0.752       0.000      0.013
 C8   C9   H9   C10 #13        1  2  5  2        -0.621       0.000      0.013
 C10  C9   H9   C8 #11         2  2  5  1         0.631       0.000      0.013
 N1   C10  C9   H10 #21        9  2  2  5         3.169       0.004      0.020
 N1   C10  H10  C9 #12         9  2  5  2        -2.532       0.003      0.020
 C9   C10  H10  N1 #4          2  2  5  9         2.602       0.003      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0254


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #5      N1 #4      C10      18   3   9   2     0    -179.232     0.003   0.000  16.000   0.000
 S1   C2 #5      C3 #6      C4       18   3   1   2     0     102.538     0.623   0.000   0.400   0.300
 S1   C2 #5      C3 #6      C11      18   3   1   1     0    -122.876     0.580   0.000   0.400   0.300
 S1   C2 #5      C3 #6      H1       18   3   1   5     0     -10.145     0.292   0.000   0.400   0.300
 O1   S1 #1      C2 #5      N1       32  18   3   9     0    -113.688     0.000   0.000   0.000   0.000
 O1   S1 #1      C2 #5      C3       32  18   3   1     0      65.786     0.000   0.000   0.000   0.000
 O1   S1 #1      C12 #15    H121     32  18   1   5     0     173.266     0.020   0.000   0.585   0.388
 O1   S1 #1      C12 #15    H122     32  18   1   5     0     -67.683     0.516   0.000   0.585   0.388
 O1   S1 #1      C12 #15    H123     32  18   1   5     0      51.373     0.376   0.000   0.585   0.388
 O2   S1 #1      C2 #5      N1       32  18   3   9     0     116.885     0.000   0.000   0.000   0.000
 O2   S1 #1      C2 #5      C3       32  18   3   1     0     -63.641     0.000   0.000   0.000   0.000
 O2   S1 #1      C12 #15    H121     32  18   1   5     0     -51.922     0.380   0.000   0.585   0.388
 O2   S1 #1      C12 #15    H122     32  18   1   5     0      67.128     0.510   0.000   0.585   0.388
 O2   S1 #1      C12 #15    H123     32  18   1   5     0    -173.816     0.017   0.000   0.585   0.388
 N1   C2 #5      S1 #1      C12       9   3  18   1     0       1.610     0.000   0.000   0.000   0.000
 N1   C2 #5      C3 #6      C4        9   3   1   2     0     -78.062     0.445   0.000   0.400   0.300
 N1   C2 #5      C3 #6      C11       9   3   1   1     0      56.524     0.281   0.000   0.400   0.300
 N1   C2 #5      C3 #6      H1        9   3   1   5     0     169.256     0.037   0.000   0.400   0.300
 N1   C10 #13    C9 #12     C8        9   2   2   1     0       3.493     0.045   0.000  12.000   0.000
 N1   C10 #13    C9 #12     H9        9   2   2   5     0    -177.342     0.026   0.000  12.000   0.000
 C2   S1 #1      C12 #15    H121      3  18   1   5     0      60.699     0.000   0.000   0.000   0.100
 C2   S1 #1      C12 #15    H122      3  18   1   5     0     179.750     0.000   0.000   0.000   0.100
 C2   S1 #1      C12 #15    H123      3  18   1   5     0     -61.194     0.000   0.000   0.000   0.100
 C2   N1 #4      C10 #13    C9        3   9   2   2     1     -26.665     0.363   0.000   1.800   0.000
 C2   N1 #4      C10 #13    H10       3   9   2   5     1     156.755     0.280   0.000   1.800   0.000
 C2   C3 #6      C4 #7      C5        3   1   2   2     0     127.484    -0.827  -0.577  -0.482  -0.427
 C2   C3 #6      C4 #7      H4        3   1   2   5     0     -53.421     0.069   0.082   0.000   0.123
 C2   C3 #6      C11 #14    C8        3   1   1   1     0     -82.303    -0.072   0.066  -0.156   0.143
 C2   C3 #6      C11 #14    H111      3   1   1   5     0      39.687    -0.203  -0.256   0.058   0.000
 C2   C3 #6      C11 #14    H112      3   1   1   5     0     154.553    -0.002  -0.256   0.058   0.000
 C3   C2 #5      S1 #1      C12       1   3  18   1     0    -178.916     0.000   0.000   0.000   0.000
 C3   C2 #5      N1 #4      C10       1   3   9   2     0       1.319     0.008   0.000  16.000   0.000
 C3   C4 #7      C5 #8      C6        1   2   2   2     0       0.436     0.001   0.000  12.000   0.000
 C3   C4 #7      C5 #8      H5        1   2   2   5     0     178.915     0.004   0.000  12.000   0.000
 C3   C11 #14    C8 #11     C7        1   1   1   2     0     -78.977     0.379  -0.295   0.438   0.584
 C3   C11 #14    C8 #11     C9        1   1   1   2     0      47.852     0.051  -0.295   0.438   0.584
 C3   C11 #14    C8 #11     H2        1   1   1   5     0     166.318     0.006   0.639  -0.630   0.264
 C4   C3 #6      C11 #14    C8        2   1   1   1     0      46.808     0.051  -0.295   0.438   0.584
 C4   C3 #6      C11 #14    H111      2   1   1   5     0     168.797     0.000   0.321  -0.411   0.144
 C4   C3 #6      C11 #14    H112      2   1   1   5     0     -76.337    -0.165   0.321  -0.411   0.144
 C4   C5 #8      C6 #9      C7        2   2   2   2     1     -25.430     0.931   0.094   1.621   0.877
 C4   C5 #8      C6 #9      H6        2   2   2   5     1     158.557    -0.046   0.317   1.421  -0.870
 C5   C4 #7      C3 #6      C11       2   2   1   1     0      -1.052    -1.123  -0.494   0.274  -0.630
 C5   C4 #7      C3 #6      H1        2   2   1   5     0    -120.183    -0.717   0.501  -0.410  -0.535
 C5   C6 #9      C7 #10     C8        2   2   2   1     0       4.535     0.075   0.000  12.000   0.000
 C5   C6 #9      C7 #10     H7        2   2   2   5     0    -176.968     0.034   0.000  12.000   0.000
 C6   C5 #8      C4 #7      H4        2   2   2   5     0    -178.644     0.007   0.000  12.000   0.000
 C6   C7 #10     C8 #11     C9        2   2   1   2     0     -77.472    -0.168  -0.293   0.115  -0.508
 C6   C7 #10     C8 #11     C11       2   2   1   1     0      52.551    -0.248  -0.494   0.274  -0.630
 C6   C7 #10     C8 #11     H2        2   2   1   5     0     167.359    -0.070   0.501  -0.410  -0.535
 C7   C6 #9      C5 #8      H5        2   2   2   5     1     156.046    -0.052   0.317   1.421  -0.870
 C7   C8 #11     C9 #12     C10       2   1   2   2     0     124.583    -0.486  -0.293   0.115  -0.508
 C7   C8 #11     C9 #12     H9        2   1   2   5     0     -54.596     0.317   0.301   0.104   0.507
 C7   C8 #11     C11 #14    H111      2   1   1   5     0     158.730    -0.003   0.321  -0.411   0.144
 C7   C8 #11     C11 #14    H112      2   1   1   5     0      43.898     0.103   0.321  -0.411   0.144
 C8   C7 #10     C6 #9      H6        1   2   2   5     0    -179.571     0.001   0.000  12.000   0.000
 C8   C9 #12     C10 #13    H10       1   2   2   5     0     179.978     0.000   0.000  12.000   0.000
 C8   C11 #14    C3 #6      H1        1   1   1   5     0     165.674     0.007   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H7        2   1   2   5     0     104.002     0.635   0.301   0.104   0.507
 C9   C8 #11     C11 #14    H111      2   1   1   5     0     -74.441    -0.158   0.321  -0.411   0.144
 C9   C8 #11     C11 #14    H112      2   1   1   5     0     170.727     0.000   0.321  -0.411   0.144
 C10  C9 #12     C8 #11     C11       2   2   1   1     0      -2.302    -1.121  -0.494   0.274  -0.630
 C10  C9 #12     C8 #11     H2        2   2   1   5     0    -120.575    -0.716   0.501  -0.410  -0.535
 C11  C3 #6      C4 #7      H4        1   1   2   5     0     178.042     0.001   0.075   0.000   0.358
 C11  C8 #11     C7 #10     H7        1   1   2   5     0    -125.975     0.365   0.075   0.000   0.358
 C11  C8 #11     C9 #12     H9        1   1   2   5     0     178.518     0.001   0.075   0.000   0.358
 H4   C4 #7      C3 #6      H1        5   2   1   5     0      58.912    -0.564  -0.523  -0.228   0.208
 H4   C4 #7      C5 #8      H5        5   2   2   5     0      -0.165     0.000   0.000  12.000   0.000
 H5   C5 #8      C6 #9      H6        5   2   2   5     1     -19.967    -0.188  -0.406   1.767   0.000
 H6   C6 #9      C7 #10     H7        5   2   2   5     0      -1.074     0.004   0.000  12.000   0.000
 H7   C7 #10     C8 #11     H2        5   2   1   5     0     -11.167    -0.336  -0.523  -0.228   0.208
 H9   C9 #12     C8 #11     H2        5   2   1   5     0      60.245    -0.563  -0.523  -0.228   0.208
 H9   C9 #12     C10 #13    H10       5   2   2   5     0      -0.856     0.003   0.000  12.000   0.000
 H111 C11 #14    C3 #6      H1        5   1   1   5     0     -72.337    -1.042   0.284  -1.386   0.314
 H111 C11 #14    C8 #11     H2        5   1   1   5     0      44.026    -0.374   0.284  -1.386   0.314
 H112 C11 #14    C3 #6      H1        5   1   1   5     0      42.530    -0.325   0.284  -1.386   0.314
 H112 C11 #14    C8 #11     H2        5   1   1   5     0     -70.806    -1.023   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.7463


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    64.240    17.382    47.899   -30.517    45.039     1.819

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      O1 #2       3.487   -0.060    0.160   -0.220   28.425  3.709  0.073 
 N1 #4      O2 #3       3.512   -0.063    0.146   -0.209   28.222  3.709  0.073 
 C3 #6      O1 #2       3.365    0.005    0.307   -0.302   -9.443  3.795  0.069 
 C3 #6      O2 #3       3.348    0.014    0.326   -0.312   -9.491  3.795  0.069 
 C4 #7      S1 #1       3.815   -0.096    0.331   -0.427  -21.763  4.100  0.133 
 C4 #7      O1 #2       4.558   -0.041    0.010   -0.051   13.499  3.955  0.064 
 C4 #7      O2 #3       3.695   -0.049    0.152   -0.201   16.611  3.955  0.064 
 C4 #7      N1 #4       3.234    0.349    0.890   -0.540   13.571  4.015  0.066 
 C5 #8      N1 #4       4.120   -0.064    0.048   -0.112    7.418  4.015  0.066 
 C5 #8      C2 #5       3.652   -0.004    0.278   -0.282   -4.158  4.095  0.067 
 C6 #9      C2 #5       4.374   -0.058    0.029   -0.087   -4.639  4.095  0.067 
 C6 #9      C3 #6       3.205    0.524    1.156   -0.632   -2.286  4.075  0.067 
 C7 #10     N1 #4       4.361   -0.054    0.023   -0.077   13.475  4.015  0.066 
 C7 #10     C2 #5       4.245   -0.064    0.042   -0.106   -9.180  4.095  0.067 
 C7 #10     C3 #6       3.216    0.497    1.115   -0.619   -4.378  4.075  0.067 
 C7 #10     C4 #7       3.115    1.192    2.120   -0.927    6.535  4.193  0.068 
 C8 #11     N1 #4       3.237    0.164    0.604   -0.440  -13.006  3.867  0.069 
 C8 #11     C2 #5       3.241    0.265    0.764   -0.499    8.618  3.961  0.068 
 C8 #11     C4 #7       3.104    0.840    1.615   -0.776   -6.290  4.075  0.067 
 C8 #11     C5 #8       3.107    0.828    1.599   -0.771   -3.270  4.075  0.067 
 C9 #12     S1 #1       4.832   -0.075    0.015   -0.091  -22.970  4.100  0.133 
 C9 #12     C2 #5       3.049    1.147    2.051   -0.904   -9.543  4.095  0.067 
 C9 #12     C3 #6       3.023    1.195    2.115   -0.920   -4.653  4.075  0.067 
 C9 #12     C4 #7       3.396    0.323    0.856   -0.533    8.004  4.193  0.068 
 C9 #12     C5 #8       3.485    0.190    0.641   -0.451    4.061  4.193  0.068 
 C9 #12     C6 #9       3.240    0.698    1.420   -0.721    3.272  4.193  0.068 
 C10 #13    S1 #1       3.962   -0.127    0.206   -0.334    1.528  4.100  0.133 
 C10 #13    C3 #6       2.989    1.372    2.359   -0.987    0.343  4.075  0.067 
 C10 #13    C4 #7       3.421    0.281    0.789   -0.508   -0.579  4.193  0.068 
 C10 #13    C5 #8       3.878   -0.045    0.181   -0.226   -0.266  4.193  0.068 
 C10 #13    C6 #9       4.095   -0.067    0.092   -0.158   -0.252  4.193  0.068 
 C10 #13    C7 #10      3.615    0.065    0.421   -0.356   -0.411  4.193  0.068 
 C11 #14    S1 #1       3.995   -0.134    0.123   -0.258    0.000  3.968  0.135 
 C11 #14    O1 #2       4.022   -0.062    0.033   -0.094    0.000  3.795  0.069 
 C11 #14    N1 #4       3.054    0.510    1.150   -0.640    0.000  3.867  0.069 
 C11 #14    C5 #8       3.155    0.665    1.363   -0.698    0.000  4.075  0.067 
 C11 #14    C6 #9       3.068    0.984    1.820   -0.836    0.000  4.075  0.067 
 C11 #14    C10 #13     3.072    0.969    1.798   -0.829    0.000  4.075  0.067 
 C12 #15    N1 #4       2.855    1.318    2.304   -0.986   -5.600  3.867  0.069 
 C12 #15    C3 #6       4.337   -0.053    0.019   -0.072    1.190  3.938  0.068 
 C12 #15    C10 #13     4.144   -0.066    0.054   -0.119    0.175  4.075  0.067 
 H4 #16     S1 #1       3.613   -0.054    0.060   -0.114   15.935  3.643  0.054 
 H4 #16     O2 #3       3.100   -0.021    0.098   -0.118  -10.279  3.368  0.034 
 H4 #16     N1 #4       3.540   -0.031    0.026   -0.057   -8.616  3.489  0.031 
 H4 #16     C2 #5       2.744    0.390    0.728   -0.338    5.509  3.633  0.027 
 H4 #16     C6 #9       3.440   -0.010    0.083   -0.093   -1.606  3.793  0.025 
 H4 #16     C10 #13     3.972   -0.023    0.014   -0.036    0.260  3.793  0.025 
 H4 #16     C11 #14     3.574   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H5 #17     C3 #6       3.523   -0.028    0.037   -0.065    2.083  3.599  0.028 
 H5 #17     C7 #10      3.365    0.001    0.109   -0.107   -3.153  3.793  0.025 
 H5 #17     H4 #16      2.324    0.184    0.395   -0.212    2.360  2.970  0.022 
 H6 #18     C4 #7       3.389   -0.003    0.100   -0.102   -3.131  3.793  0.025 
 H6 #18     C8 #11      3.508   -0.028    0.039   -0.066    2.902  3.599  0.028 
 H6 #18     H5 #17      2.367    0.137    0.325   -0.188    2.319  2.970  0.022 
 H7 #19     C5 #8       3.440   -0.010    0.083   -0.093   -1.606  3.793  0.025 
 H7 #19     C9 #12      3.142    0.074    0.242   -0.167   -3.373  3.793  0.025 
 H7 #19     C11 #14     3.312   -0.017    0.080   -0.096    0.000  3.599  0.028 
 H7 #19     H6 #18      2.363    0.141    0.331   -0.190    2.322  2.970  0.022 
 H9 #20     N1 #4       3.374   -0.030    0.048   -0.078   -6.775  3.489  0.031 
 H9 #20     C5 #8       4.034   -0.022    0.011   -0.033   -1.829  3.793  0.025 
 H9 #20     C6 #9       3.552   -0.019    0.056   -0.075   -2.074  3.793  0.025 
 H9 #20     C7 #10      2.725    0.651    1.068   -0.417   -3.880  3.793  0.025 
 H9 #20     C11 #14     3.525   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H9 #20     H7 #19      3.091   -0.020    0.013   -0.033    2.379  2.970  0.022 
 H10 #21    C2 #5       3.243   -0.002    0.113   -0.115    4.674  3.633  0.027 
 H10 #21    C8 #11      3.505   -0.027    0.039   -0.067    2.905  3.599  0.028 
 H10 #21    H9 #20      2.281    0.242    0.481   -0.238    2.404  2.970  0.022 
 H111 #22   S1 #1       3.792   -0.051    0.032   -0.083    0.000  3.643  0.054 
 H111 #22   O1 #2       3.530   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H111 #22   N1 #4       3.031    0.021    0.177   -0.156    0.000  3.489  0.031 
 H111 #22   C2 #5       2.562    0.894    1.418   -0.523    0.000  3.633  0.027 
 H111 #22   C4 #7       3.528   -0.018    0.061   -0.079    0.000  3.793  0.025 
 H111 #22   C7 #10      3.409   -0.006    0.093   -0.099    0.000  3.793  0.025 
 H111 #22   C9 #12      2.935    0.249    0.508   -0.259    0.000  3.793  0.025 
 H111 #22   C10 #13     3.235    0.034    0.173   -0.138    0.000  3.793  0.025 
 H112 #23   C2 #5       3.405   -0.022    0.062   -0.084    0.000  3.633  0.027 
 H112 #23   C4 #7       3.027    0.152    0.365   -0.213    0.000  3.793  0.025 
 H112 #23   C5 #8       3.359    0.003    0.111   -0.109    0.000  3.793  0.025 
 H112 #23   C6 #9       3.092    0.104    0.289   -0.185    0.000  3.793  0.025 
 H112 #23   C7 #10      2.615    1.020    1.561   -0.541    0.000  3.793  0.025 
 H112 #23   C9 #12      3.491   -0.015    0.070   -0.084    0.000  3.793  0.025 
 H121 #24   O1 #2       3.541   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H121 #24   O2 #3       2.826    0.077    0.292   -0.216    0.000  3.368  0.034 
 H121 #24   N1 #4       2.774    0.206    0.482   -0.276    0.000  3.489  0.031 
 H121 #24   C2 #5       3.049    0.061    0.233   -0.172    0.000  3.633  0.027 
 H121 #24   C10 #13     3.921   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H122 #25   O1 #2       2.923    0.024    0.198   -0.173    0.000  3.368  0.034 
 H122 #25   O2 #3       2.918    0.026    0.202   -0.175    0.000  3.368  0.034 
 H122 #25   C2 #5       3.829   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H123 #26   O1 #2       2.824    0.078    0.295   -0.217    0.000  3.368  0.034 
 H123 #26   O2 #3       3.542   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H123 #26   N1 #4       2.759    0.224    0.510   -0.286    0.000  3.489  0.031 
 H123 #26   C2 #5       3.054    0.059    0.228   -0.170    0.000  3.633  0.027 
 H123 #26   C10 #13     3.917   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H1 #27     S1 #1       2.834    0.506    1.059   -0.553    0.000  3.643  0.054 
 H1 #27     O1 #2       2.949    0.014    0.178   -0.164    0.000  3.368  0.034 
 H1 #27     O2 #3       3.075   -0.017    0.107   -0.125    0.000  3.368  0.034 
 H1 #27     N1 #4       3.332   -0.028    0.056   -0.084    0.000  3.489  0.031 
 H1 #27     C5 #8       3.214    0.042    0.186   -0.144    0.000  3.793  0.025 
 H1 #27     C6 #9       3.907   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H1 #27     C7 #10      4.019   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H1 #27     C8 #11      3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H1 #27     C10 #13     4.011   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H1 #27     H4 #16      2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H1 #27     H111 #22    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H1 #27     H112 #23    2.313    0.198    0.417   -0.219    0.000  2.970  0.022 
 H2 #28     C3 #6       3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H2 #28     C6 #9       3.365    0.001    0.109   -0.107    0.000  3.793  0.025 
 H2 #28     C10 #13     3.233    0.035    0.174   -0.139    0.000  3.793  0.025 
 H2 #28     H7 #19      2.293    0.224    0.455   -0.230    0.000  2.970  0.022 
 H2 #28     H9 #20      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H2 #28     H111 #22    2.324    0.184    0.395   -0.212    0.000  2.970  0.022 
 H2 #28     H112 #23    2.515    0.038    0.165   -0.127    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DEZXEL

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
       PI PAIR ON O OR S           9
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         2    C3 #3         2    C4 #4         2
 C5 #5         2    C6 #6         2    C7 #7         2    C8 #8         1
 O9 #9         6    C10 #10       3    O11 #11       7    CL12 #12     12
 CL13 #13     12    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       C=C    C3 #3       C=C    C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    C7 #7       C=C    C8 #8       CR  
 O9 #9       OC=O   C10 #10     C=ON   O11 #11     O=CN   CL12 #12    CL  
 CL13 #13    CL     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.278    C2 #2      0.249    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6      0.140    C7 #7     -0.029    C8 #8      0.418
 O9 #9     -0.430    C10 #10    0.780    O11 #11   -0.570    CL12 #12  -0.140
 CL13 #13  -0.140    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.000    H5 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 O9 #9      0.000    C10 #10    0.000    O11 #11    0.000    CL12 #12   0.000
 CL13 #13   0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.13713
 
 Bond Stretching          1.83056
 Angle Bending           20.92500
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00217
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           1.69578
     Total Torsion        1.69578
 Nonbonded
     vdW Repulsion       41.75588
     vdW Attraction     -22.70461
     Net vdW             19.05127
 Electrostatic          -28.36331
 
     RMS gradient =  1.68E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    2     0      1.387    1.362    0.025     0.264     6.329
 N1 #1      C7 #7         10    2     0      1.386    1.362    0.024     0.241     6.329
 N1 #1      C10 #10       10    3     0      1.398    1.369    0.029     0.323     5.829
 C2 #2      C3 #3          2    2     0      1.343    1.333    0.010     0.063     9.505
 C2 #2      CL12 #12       2   12     0      1.751    1.720    0.031     0.218     3.390
 C3 #3      C4 #4          2    2     1      1.433    1.430    0.003     0.004     5.310
 C3 #3      H1 #14         2    5     0      1.092    1.083    0.009     0.031     5.170
 C4 #4      C5 #5          2    2     0      1.333    1.333    0.000     0.000     9.505
 C4 #4      H2 #15         2    5     0      1.090    1.083    0.007     0.019     5.170
 C5 #5      C6 #6          2    2     1      1.439    1.430    0.009     0.031     5.310
 C5 #5      H3 #16         2    5     0      1.090    1.083    0.007     0.019     5.170
 C6 #6      C7 #7          2    2     0      1.346    1.333    0.013     0.111     9.505
 C6 #6      CL13 #13       2   12     0      1.758    1.720    0.038     0.328     3.390
 C7 #7      C8 #8          2    1     0      1.499    1.482    0.017     0.093     4.539
 C8 #8      O9 #9          1    6     0      1.421    1.418    0.003     0.004     5.047
 C8 #8      H4 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      H5 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 O9 #9      C10 #10        6    3     0      1.369    1.355    0.014     0.080     5.801
 C10 #10    O11 #11        3    7     0      1.221    1.222   -0.001     0.002    12.950

      TOTAL BOND STRAIN ENERGY =     1.8306


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C7     2   10    2    0     124.501    112.878     11.623      3.119      1.146
 C2   N1 #1      C10    2   10    3    0     125.867    120.703      5.164      0.563      1.000
 C7   N1 #1      C10    2   10    3    0     109.632    120.703    -11.071      2.895      1.000
 N1   C2 #2      C3    10    2    2    0     129.720    120.828      8.892      1.631      1.003
 N1   C2 #2      CL12  10    2   12    0     116.718    112.723      3.995      0.389      1.144
 C3   C2 #2      CL12   2    2   12    0     113.562    120.132     -6.570      0.921      0.931
 C2   C3 #3      C4     2    2    2    1     130.805    121.550      9.255      1.312      0.747
 C2   C3 #3      H1     2    2    5    0     117.520    121.004     -3.484      0.146      0.535
 C4   C3 #3      H1     2    2    5    1     111.675    118.442     -6.767      0.487      0.463
 C3   C4 #4      C5     2    2    2    1     127.056    121.550      5.506      0.477      0.747
 C3   C4 #4      H2     2    2    5    1     115.005    118.442     -3.437      0.123      0.463
 C5   C4 #4      H2     2    2    5    0     117.939    121.004     -3.065      0.113      0.535
 C4   C5 #5      C6     2    2    2    1     127.265    121.550      5.715      0.513      0.747
 C4   C5 #5      H3     2    2    5    0     116.628    121.004     -4.376      0.231      0.535
 C6   C5 #5      H3     2    2    5    1     116.107    118.442     -2.335      0.056      0.463
 C5   C6 #6      C7     2    2    2    1     128.460    121.550      6.910      0.744      0.747
 C5   C6 #6      CL13   2    2   12    1     112.501    117.526     -5.025      0.548      0.957
 C7   C6 #6      CL13   2    2   12    0     119.039    120.132     -1.093      0.025      0.931
 N1   C7 #7      C6    10    2    2    0     132.192    120.828     11.364      2.614      1.003
 N1   C7 #7      C8    10    2    1    0     105.827    116.707    -10.880      2.834      1.015
 C6   C7 #7      C8     2    2    1    0     121.981    122.141     -0.160      0.000      0.672
 C7   C8 #8      O9     2    1    6    0     105.873    108.699     -2.826      0.192      1.074
 C7   C8 #8      H4     2    1    5    0     112.274    110.292      1.982      0.054      0.632
 C7   C8 #8      H5     2    1    5    0     112.269    110.292      1.977      0.053      0.632
 O9   C8 #8      H4     6    1    5    0     108.007    108.577     -0.570      0.006      0.781
 O9   C8 #8      H5     6    1    5    0     108.005    108.577     -0.572      0.006      0.781
 H4   C8 #8      H5     5    1    5    0     110.146    108.836      1.310      0.019      0.516
 C8   O9 #9      C10    1    6    3    0     108.686    108.055      0.631      0.008      0.923
 N1   C10 #10    O9    10    3    6    0     109.982    112.187     -2.205      0.152      1.405
 N1   C10 #10    O11   10    3    7    0     130.081    127.152      2.929      0.167      0.907
 O9   C10 #10    O11    6    3    7    0     119.937    124.425     -4.488      0.526      1.155

     TOTAL ANGLE STRAIN ENERGY =    20.9250


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C7     2   10    2    0     124.501     11.623      0.025      0.216      0.300
 C7   N1 #1      C2     2   10    2    0     124.501     11.623      0.024      0.206      0.300
 C2   N1 #1      C10    2   10    3    0     125.867      5.164      0.025      0.096      0.300
 C10  N1 #1      C2     3   10    2    0     125.867      5.164      0.029      0.111      0.300
 C7   N1 #1      C10    2   10    3    0     109.632    -11.071      0.024     -0.196      0.300
 C10  N1 #1      C7     3   10    2    0     109.632    -11.071      0.029     -0.238      0.300
 N1   C2 #2      C3    10    2    2    0     129.720      8.892      0.025      0.165      0.300
 C3   C2 #2      N1     2    2   10    0     129.720      8.892      0.010      0.065      0.300
 N1   C2 #2      CL12  10    2   12    0     116.718      3.995      0.025      0.074      0.300
 CL12 C2 #2      N1    12    2   10    0     116.718      3.995      0.031      0.154      0.500
 C3   C2 #2      CL12   2    2   12    0     113.562     -6.570      0.010     -0.048      0.300
 CL12 C2 #2      C3    12    2    2    0     113.562     -6.570      0.031     -0.254      0.500
 C2   C3 #3      C4     2    2    2    1     130.805      9.255      0.010      0.049      0.219
 C4   C3 #3      C2     2    2    2    1     130.805      9.255      0.003      0.018      0.250
 C2   C3 #3      H1     2    2    5    0     117.520     -3.484      0.010     -0.018      0.207
 H1   C3 #3      C2     5    2    2    0     117.520     -3.484      0.009     -0.013      0.157
 C4   C3 #3      H1     2    2    5    1     111.675     -6.767      0.003     -0.014      0.267
 H1   C3 #3      C4     5    2    2    1     111.675     -6.767      0.009     -0.025      0.159
 C3   C4 #4      C5     2    2    2    1     127.056      5.506      0.003      0.011      0.250
 C5   C4 #4      C3     2    2    2    1     127.056      5.506      0.000     -0.001      0.219
 C3   C4 #4      H2     2    2    5    1     115.005     -3.437      0.003     -0.007      0.267
 H2   C4 #4      C3     5    2    2    1     115.005     -3.437      0.007     -0.010      0.159
 C5   C4 #4      H2     2    2    5    0     117.939     -3.065      0.000      0.001      0.207
 H2   C4 #4      C5     5    2    2    0     117.939     -3.065      0.007     -0.009      0.157
 C4   C5 #5      C6     2    2    2    1     127.265      5.715      0.000     -0.001      0.219
 C6   C5 #5      C4     2    2    2    1     127.265      5.715      0.009      0.033      0.250
 C4   C5 #5      H3     2    2    5    0     116.628     -4.376      0.000      0.001      0.207
 H3   C5 #5      C4     5    2    2    0     116.628     -4.376      0.007     -0.012      0.157
 C6   C5 #5      H3     2    2    5    1     116.107     -2.335      0.009     -0.014      0.267
 H3   C5 #5      C6     5    2    2    1     116.107     -2.335      0.007     -0.007      0.159
 C5   C6 #6      C7     2    2    2    1     128.460      6.910      0.009      0.040      0.250
 C7   C6 #6      C5     2    2    2    1     128.460      6.910      0.013      0.049      0.219
 C5   C6 #6      CL13   2    2   12    1     112.501     -5.025      0.009     -0.035      0.300
 CL13 C6 #6      C5    12    2    2    1     112.501     -5.025      0.038     -0.240      0.500
 C7   C6 #6      CL13   2    2   12    0     119.039     -1.093      0.013     -0.011      0.300
 CL13 C6 #6      C7    12    2    2    0     119.039     -1.093      0.038     -0.052      0.500
 N1   C7 #7      C6    10    2    2    0     132.192     11.364      0.024      0.201      0.300
 C6   C7 #7      N1     2    2   10    0     132.192     11.364      0.013      0.110      0.300
 N1   C7 #7      C8    10    2    1    0     105.827    -10.880      0.024     -0.193      0.300
 C8   C7 #7      N1     1    2   10    0     105.827    -10.880      0.017     -0.141      0.300
 C6   C7 #7      C8     2    2    1    0     121.981     -0.160      0.013     -0.001      0.207
 C8   C7 #7      C6     1    2    2    0     121.981     -0.160      0.017     -0.001      0.203
 C7   C8 #8      O9     2    1    6    0     105.873     -2.826      0.017     -0.022      0.183
 O9   C8 #8      C7     6    1    2    0     105.873     -2.826      0.003     -0.009      0.387
 C7   C8 #8      H4     2    1    5    0     112.274      1.982      0.017      0.020      0.234
 H4   C8 #8      C7     5    1    2    0     112.274      1.982      0.002      0.001      0.088
 C7   C8 #8      H5     2    1    5    0     112.269      1.977      0.017      0.020      0.234
 H5   C8 #8      C7     5    1    2    0     112.269      1.977      0.002      0.001      0.088
 O9   C8 #8      H4     6    1    5    0     108.007     -0.570      0.003     -0.002      0.436
 H4   C8 #8      O9     5    1    6    0     108.007     -0.570      0.002      0.000      0.013
 O9   C8 #8      H5     6    1    5    0     108.005     -0.572      0.003     -0.002      0.436
 H5   C8 #8      O9     5    1    6    0     108.005     -0.572      0.002      0.000      0.013
 H4   C8 #8      H5     5    1    5    0     110.146      1.310      0.002      0.001      0.115
 H5   C8 #8      H4     5    1    5    0     110.146      1.310      0.002      0.001      0.115
 C8   O9 #9      C10    1    6    3    0     108.686      0.631      0.003     -0.001     -0.153
 C10  O9 #9      C8     3    6    1    0     108.686      0.631      0.014      0.006      0.252
 N1   C10 #10    O9    10    3    6    0     109.982     -2.205      0.029     -0.047      0.300
 O9   C10 #10    N1     6    3   10    0     109.982     -2.205      0.014     -0.023      0.300
 N1   C10 #10    O11   10    3    7    0     130.081      2.929      0.029      0.074      0.353
 O11  C10 #10    N1     7    3   10    0     130.081      2.929     -0.001     -0.007      0.771
 O9   C10 #10    O11    6    3    7    0     119.937     -4.488      0.014     -0.078      0.494
 O11  C10 #10    O9     7    3    6    0     119.937     -4.488     -0.001      0.008      0.578

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0022


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C7   C10 #10        2 10  2  3         0.000       0.000     -0.020
 C2   N1   C10  C7 #7          2 10  3  2         0.000       0.000     -0.020
 C7   N1   C10  C2 #2          2 10  3  2         0.000       0.000     -0.020
 N1   C2   C3   CL12 #12      10  2  2 12         0.000       0.000      0.020
 N1   C2   CL12 C3 #3         10  2 12  2         0.000       0.000      0.020
 C3   C2   CL12 N1 #1          2  2 12 10         0.000       0.000      0.020
 C2   C3   C4   H1 #14         2  2  2  5         0.000       0.000      0.013
 C2   C3   H1   C4 #4          2  2  5  2         0.000       0.000      0.013
 C4   C3   H1   C2 #2          2  2  5  2         0.000       0.000      0.013
 C3   C4   C5   H2 #15         2  2  2  5         0.000       0.000      0.013
 C3   C4   H2   C5 #5          2  2  5  2         0.000       0.000      0.013
 C5   C4   H2   C3 #3          2  2  5  2         0.000       0.000      0.013
 C4   C5   C6   H3 #16         2  2  2  5         0.000       0.000      0.013
 C4   C5   H3   C6 #6          2  2  5  2         0.000       0.000      0.013
 C6   C5   H3   C4 #4          2  2  5  2         0.000       0.000      0.013
 C5   C6   C7   CL13 #13       2  2  2 12         0.000       0.000      0.020
 C5   C6   CL13 C7 #7          2  2 12  2         0.000       0.000      0.020
 C7   C6   CL13 C5 #5          2  2 12  2         0.000       0.000      0.020
 N1   C7   C6   C8 #8         10  2  2  1         0.000       0.000      0.020
 N1   C7   C8   C6 #6         10  2  1  2         0.000       0.000      0.020
 C6   C7   C8   N1 #1          2  2  1 10         0.000       0.000      0.020
 N1   C10  O9   O11 #11       10  3  6  7         0.000       0.000      0.130
 N1   C10  O11  O9 #9         10  3  7  6         0.000       0.000      0.130
 O9   C10  O11  N1 #1          6  3  7 10         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4       10   2   2   2     0       0.005     0.000   0.000  12.000   0.000
 N1   C2 #2      C3 #3      H1       10   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 N1   C7 #7      C6 #6      C5       10   2   2   2     0      -0.002     0.000   0.000  12.000   0.000
 N1   C7 #7      C6 #6      CL13     10   2   2  12     0    -179.998     0.000   0.000  12.000   0.000
 N1   C7 #7      C8 #8      O9       10   2   1   6     5      -0.002     0.000   0.000   0.000   0.000
 N1   C7 #7      C8 #8      H4       10   2   1   5     0     117.628     0.000   0.000   0.000   0.000
 N1   C7 #7      C8 #8      H5       10   2   1   5     0    -117.628     0.000   0.000   0.000   0.000
 N1   C10 #10    O9 #9      C8       10   3   6   1     5       0.002     0.000   0.000   3.600   0.000
 C2   N1 #1      C7 #7      C6        2  10   2   2     0       0.000     0.000   0.000   6.000   0.000
 C2   N1 #1      C7 #7      C8        2  10   2   1     0    -179.998     0.000   0.000   6.000   0.000
 C2   N1 #1      C10 #10    O9        2  10   3   6     0     179.998     0.000   0.000   6.000   0.000
 C2   N1 #1      C10 #10    O11       2  10   3   7     0       0.003     0.000   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5        2   2   2   2     1      -0.003     0.971   0.094   1.621   0.877
 C2   C3 #3      C4 #4      H2        2   2   2   5     1     179.998     0.000   0.317   1.421  -0.870
 C3   C2 #2      N1 #1      C7        2   2  10   2     0      -0.003     0.000   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C10       2   2  10   3     0     179.996     0.000   0.000   6.000   0.000
 C3   C4 #4      C5 #5      C6        2   2   2   2     0      -0.002     0.000   0.000  12.000   0.000
 C3   C4 #4      C5 #5      H3        2   2   2   5     0    -179.997     0.000   0.000  12.000   0.000
 C4   C3 #3      C2 #2      CL12      2   2   2  12     0    -179.996     0.000   0.000  12.000   0.000
 C4   C5 #5      C6 #6      C7        2   2   2   2     1       0.004     0.971   0.094   1.621   0.877
 C4   C5 #5      C6 #6      CL13      2   2   2  12     1    -180.000     0.000   0.000   1.800   0.000
 C5   C4 #4      C3 #3      H1        2   2   2   5     1    -179.998     0.000   0.317   1.421  -0.870
 C5   C6 #6      C7 #7      C8        2   2   2   1     0     179.996     0.000   0.000  12.000   0.000
 C6   C5 #5      C4 #4      H2        2   2   2   5     0     179.997     0.000   0.000  12.000   0.000
 C6   C7 #7      N1 #1      C10       2   2  10   3     0    -179.999     0.000   0.000   6.000   0.000
 C6   C7 #7      C8 #8      O9        2   2   1   6     0     180.000     0.000   0.425   0.168  -0.875
 C6   C7 #7      C8 #8      H4        2   2   1   5     0     -62.370     0.043   0.501  -0.410  -0.535
 C6   C7 #7      C8 #8      H5        2   2   1   5     0      62.374     0.043   0.501  -0.410  -0.535
 C7   N1 #1      C2 #2      CL12      2  10   2  12     0     179.999     0.000   0.000   6.000   0.000
 C7   N1 #1      C10 #10    O9        2  10   3   6     0      -0.003     0.000   0.000   6.000   0.000
 C7   N1 #1      C10 #10    O11       2  10   3   7     0    -179.999     0.000   0.000   6.000   0.000
 C7   C6 #6      C5 #5      H3        2   2   2   5     1     179.999     0.000   0.317   1.421  -0.870
 C7   C8 #8      O9 #9      C10       2   1   6   3     5       0.000     0.400   0.000  -0.200   0.400
 C8   C7 #7      N1 #1      C10       1   2  10   3     5       0.003     0.000   0.000   6.000   0.000
 C8   C7 #7      C6 #6      CL13      1   2   2  12     0       0.000     0.000   0.000  12.000   0.000
 C8   O9 #9      C10 #10    O11       1   6   3   7     0     179.998     0.000   0.682   7.184  -0.935
 C10  N1 #1      C2 #2      CL12      3  10   2  12     0      -0.002     0.000   0.000   6.000   0.000
 C10  O9 #9      C8 #8      H4        3   6   1   5     0    -120.449    -0.163   0.572   0.000  -0.304
 C10  O9 #9      C8 #8      H5        3   6   1   5     0     120.443    -0.163   0.572   0.000  -0.304
 CL12 C2 #2      C3 #3      H1       12   2   2   5     0      -0.002     0.000   0.000  12.000   0.000
 CL13 C6 #6      C5 #5      H3       12   2   2   5     1      -0.005     0.000   0.000   1.800   0.000
 H1   C3 #3      C4 #4      H2        5   2   2   5     1       0.003    -0.406  -0.406   1.767   0.000
 H2   C4 #4      C5 #5      H3        5   2   2   5     0       0.002     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.6958


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.312    19.051    41.756   -22.705   -28.363     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       3.165    0.601    1.278   -0.677    3.230  4.055  0.068 
 C5 #5      N1 #1       3.173    0.579    1.245   -0.666    3.222  4.055  0.068 
 C5 #5      C2 #2       3.114    1.200    2.131   -0.930   -2.940  4.193  0.068 
 C6 #6      C2 #2       3.078    1.385    2.387   -1.001    2.775  4.193  0.068 
 C6 #6      C3 #3       3.068    1.446    2.470   -1.024   -1.678  4.193  0.068 
 C7 #7      C3 #3       3.031    1.666    2.771   -1.104    0.354  4.193  0.068 
 C7 #7      C4 #4       3.083    1.359    2.350   -0.991    0.348  4.193  0.068 
 C8 #8      C2 #2       3.652   -0.011    0.260   -0.272    7.005  4.075  0.067 
 C8 #8      C3 #3       4.465   -0.053    0.020   -0.073   -4.614  4.075  0.067 
 C8 #8      C4 #4       4.576   -0.047    0.015   -0.062   -4.503  4.075  0.067 
 C8 #8      C5 #5       3.868   -0.058    0.128   -0.187   -3.987  4.075  0.067 
 O9 #9      C2 #2       3.603   -0.033    0.190   -0.223   -7.300  3.936  0.063 
 O9 #9      C6 #6       3.614   -0.036    0.183   -0.219   -4.092  3.936  0.063 
 C10 #10    C3 #3       3.752   -0.036    0.201   -0.237   -7.665  4.095  0.067 
 C10 #10    C4 #4       4.561   -0.050    0.016   -0.066   -8.426  4.095  0.067 
 C10 #10    C5 #5       4.507   -0.052    0.019   -0.071   -8.525  4.095  0.067 
 C10 #10    C6 #6       3.601    0.020    0.329   -0.309    7.450  4.095  0.067 
 O11 #11    C2 #2       3.002    0.703    1.384   -0.681  -11.582  3.916  0.061 
 O11 #11    C3 #3       4.345   -0.046    0.016   -0.062    6.461  3.916  0.061 
 O11 #11    C7 #7       3.469    0.006    0.274   -0.268    1.178  3.916  0.061 
 O11 #11    C8 #8       3.421   -0.033    0.208   -0.241  -17.104  3.747  0.067 
 CL12 #12   C4 #4       4.014   -0.132    0.204   -0.335    1.287  4.142  0.136 
 CL12 #12   C5 #5       4.819   -0.082    0.019   -0.101    1.432  4.142  0.136 
 CL12 #12   C6 #6       4.810   -0.083    0.019   -0.102   -1.339  4.142  0.136 
 CL12 #12   C7 #7       4.009   -0.131    0.206   -0.338    0.251  4.142  0.136 
 CL12 #12   O9 #9       4.384   -0.090    0.026   -0.115    4.508  3.866  0.132 
 CL12 #12   C10 #10     3.024    2.171    3.947   -1.776   -8.849  4.038  0.136 
 CL12 #12   O11 #11     2.799    2.902    4.901   -2.000    9.300  3.845  0.128 
 CL13 #13   N1 #1       4.046   -0.138    0.119   -0.257    2.367  3.995  0.139 
 CL13 #13   C2 #2       4.818   -0.082    0.019   -0.101   -2.378  4.142  0.136 
 CL13 #13   C3 #3       4.788   -0.085    0.020   -0.105    1.441  4.142  0.136 
 CL13 #13   C4 #4       3.966   -0.126    0.237   -0.362    1.302  4.142  0.136 
 CL13 #13   C8 #8       3.005    2.188    3.968   -1.780   -4.773  4.017  0.136 
 CL13 #13   O9 #9       4.409   -0.088    0.024   -0.111    4.484  3.866  0.132 
 CL13 #13   C10 #10     4.863   -0.068    0.012   -0.080   -7.381  4.038  0.136 
 H1 #14     N1 #1       3.408   -0.027    0.052   -0.079   -3.003  3.563  0.030 
 H1 #14     C5 #5       3.360    0.002    0.111   -0.108   -1.644  3.793  0.025 
 H1 #14     CL12 #12    2.625    1.663    2.649   -0.986   -1.955  3.713  0.053 
 H2 #15     C2 #2       3.420   -0.007    0.089   -0.096    2.681  3.793  0.025 
 H2 #15     C6 #6       3.437   -0.009    0.084   -0.093    1.500  3.793  0.025 
 H2 #15     H1 #14      2.297    0.219    0.447   -0.228    2.387  2.970  0.022 
 H3 #16     C3 #3       3.420   -0.007    0.089   -0.097   -1.615  3.793  0.025 
 H3 #16     C7 #7       3.425   -0.008    0.088   -0.096   -0.314  3.793  0.025 
 H3 #16     CL13 #13    2.671    1.369    2.253   -0.884   -1.922  3.713  0.053 
 H3 #16     H2 #15      2.332    0.174    0.381   -0.207    2.353  2.970  0.022 
 H4 #17     N1 #1       3.051    0.037    0.200   -0.163    0.000  3.563  0.030 
 H4 #17     C6 #6       2.856    0.363    0.672   -0.309    0.000  3.793  0.025 
 H4 #17     C10 #10     2.994    0.093    0.285   -0.193    0.000  3.633  0.027 
 H4 #17     CL13 #13    2.973    0.307    0.752   -0.445    0.000  3.713  0.053 
 H5 #18     N1 #1       3.051    0.037    0.200   -0.163    0.000  3.563  0.030 
 H5 #18     C6 #6       2.856    0.363    0.672   -0.309    0.000  3.793  0.025 
 H5 #18     C10 #10     2.994    0.093    0.285   -0.193    0.000  3.633  0.027 
 H5 #18     CL13 #13    2.973    0.307    0.752   -0.445    0.000  3.713  0.053 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DHOADS01

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          15
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          16
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        63    C3 #3        64    C4 #4        37
 C5 #5        63    C6 #6         1    C7 #7         2    C8 #8         2
 C9 #9         1    C10 #10       1    N1 #11       38    N2 #12       38
 N3 #13       40    N4 #14       66    N5 #15       39    O1 #16        6
 O2 #17        6    H1 #18        5    H2 #19       28    H3 #20       28
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       C5A    C3 #3       C5B    C4 #4       CB  
 C5 #5       C5A    C6 #6       CR     C7 #7       C=C    C8 #8       C=C 
 C9 #9       CR     C10 #10     CR     N1 #11      NPYD   N2 #12      NPYD
 N3 #13      NC=N   N4 #14      N5B    N5 #15      NPYL   O1 #16      OR  
 O2 #17      OR     H1 #18      HC     H2 #19      HNCN   H3 #20      HNCN
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.470    C2 #2      0.105    C3 #3      0.227    C4 #4      0.410
 C5 #5      0.037    C6 #6      0.674    C7 #7     -0.288    C8 #8     -0.288
 C9 #9      0.418    C10 #10    0.280    N1 #11    -0.620    N2 #12    -0.567
 N3 #13    -0.900    N4 #14    -0.565    N5 #15     0.048    O1 #16    -0.560
 O2 #17    -0.680    H1 #18     0.150    H2 #19     0.400    H3 #20     0.400
 H4 #21     0.150    H5 #22     0.000    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.000    N2 #12     0.000
 N3 #13     0.000    N4 #14     0.000    N5 #15     0.000    O1 #16     0.000
 O2 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     37.43734
 
 Bond Stretching          1.89687
 Angle Bending           10.49246
 Out-of-Plane Bending     0.42073
 Stretch-Bend            -0.02519
 Bond Torsion
     Rotatable Bonds      3.15406
     Ring Bonds          -0.91293
     Total Torsion        2.24112
 Nonbonded
     vdW Repulsion       42.55026
     vdW Attraction     -24.93448
     Net vdW             17.61579
 Electrostatic            4.79557
 
     RMS gradient =  1.89E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #11        37   38     0      1.351    1.333    0.018     0.128     5.737
 C1 #1      N2 #12        37   38     0      1.349    1.333    0.016     0.107     5.737
 C1 #1      H1 #18        37    5     0      1.087    1.084    0.003     0.002     5.306
 C2 #2      C3 #3         63   64     0      1.385    1.377    0.008     0.035     7.118
 C2 #2      N2 #12        63   38     0      1.344    1.330    0.014     0.093     7.299
 C2 #2      N5 #15        63   39     0      1.369    1.364    0.005     0.010     6.301
 C3 #3      C4 #4         64   37     0      1.405    1.379    0.026     0.283     6.161
 C3 #3      N4 #14        64   66     0      1.380    1.369    0.011     0.041     4.456
 C4 #4      N1 #11        37   38     0      1.353    1.333    0.020     0.155     5.737
 C4 #4      N3 #13        37   40     0      1.389    1.398   -0.009     0.039     6.168
 C5 #5      N4 #14        63   66     0      1.318    1.313    0.005     0.013     8.326
 C5 #5      N5 #15        63   39     0      1.369    1.364    0.005     0.013     6.301
 C5 #5      H4 #21        63    5     0      1.083    1.080    0.003     0.003     5.531
 C6 #6      C7 #7          1    2     0      1.488    1.482    0.006     0.011     4.539
 C6 #6      N5 #15         1   39     0      1.451    1.445    0.006     0.015     6.114
 C6 #6      O1 #16         1    6     0      1.448    1.418    0.030     0.306     5.047
 C6 #6      H5 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #7      C8 #8          2    2     0      1.332    1.333   -0.001     0.001     9.505
 C7 #7      H6 #23         2    5     0      1.081    1.083   -0.002     0.002     5.170
 C8 #8      C9 #9          2    1     0      1.486    1.482    0.004     0.005     4.539
 C8 #8      H7 #24         2    5     0      1.081    1.083   -0.002     0.002     5.170
 C9 #9      C10 #10        1    1     0      1.531    1.508    0.023     0.161     4.258
 C9 #9      O1 #16         1    6     0      1.452    1.418    0.034     0.384     5.047
 C9 #9      H8 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #10    O2 #17         1    6     0      1.428    1.418    0.010     0.037     5.047
 C10 #10    H9 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #10    H10 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 N3 #13     H2 #19        40   28     0      1.011    1.018   -0.007     0.024     6.576
 N3 #13     H3 #20        40   28     0      1.014    1.018   -0.004     0.008     6.576
 O2 #17     H11 #28        6   21     0      0.976    0.972    0.004     0.011     7.794

      TOTAL BOND STRAIN ENERGY =     1.8969


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    38   37   38    0     128.460    128.938     -0.478      0.004      0.725
 N1   C1 #1      H1    38   37    5    0     115.622    115.588      0.034      0.000      0.693
 N2   C1 #1      H1    38   37    5    0     115.918    115.588      0.330      0.002      0.693
 C3   C2 #2      N2    64   63   38    0     127.327    126.513      0.814      0.013      0.910
 C3   C2 #2      N5    64   63   39    0     104.904    107.255     -2.351      0.100      0.813
 N2   C2 #2      N5    38   63   39    0     127.767    124.814      2.953      0.191      1.022
 C2   C3 #3      C4    63   64   37    0     116.623    117.966     -1.343      0.036      0.906
 C2   C3 #3      N4    63   64   66    0     110.825    111.621     -0.796      0.014      1.038
 C4   C3 #3      N4    37   64   66    0     132.546    130.337      2.209      0.089      0.845
 C3   C4 #4      N1    64   37   38    0     118.513    116.605      1.908      0.084      1.070
 C3   C4 #4      N3    64   37   40    0     123.224    123.541     -0.317      0.002      0.931
 N1   C4 #4      N3    38   37   40    0     118.254    123.755     -5.501      0.705      1.024
 N4   C5 #5      N5    66   63   39    0     112.047    110.865      1.182      0.031      1.012
 N4   C5 #5      H4    66   63    5    0     125.297    125.134      0.163      0.000      0.643
 N5   C5 #5      H4    39   63    5    0     122.656    121.127      1.529      0.031      0.617
 C7   C6 #6      N5     2    1   39    0     112.808    109.513      3.295      0.261      1.124
 C7   C6 #6      O1     2    1    6    0     105.149    108.699     -3.550      0.304      1.074
 C7   C6 #6      H5     2    1    5    0     112.178    110.292      1.886      0.049      0.632
 N5   C6 #6      O1    39    1    6    0     109.586    106.464      3.122      0.310      1.485
 N5   C6 #6      H5    39    1    5    0     108.647    106.299      2.348      0.096      0.811
 O1   C6 #6      H5     6    1    5    0     108.327    108.577     -0.250      0.001      0.781
 C6   C7 #7      C8     1    2    2    0     110.243    122.141    -11.898      2.259      0.672
 C6   C7 #7      H6     1    2    5    0     123.942    120.108      3.834      0.140      0.446
 C8   C7 #7      H6     2    2    5    0     125.792    121.004      4.788      0.260      0.535
 C7   C8 #8      C9     2    2    1    0     109.809    122.141    -12.332      2.433      0.672
 C7   C8 #8      H7     2    2    5    0     125.569    121.004      4.565      0.237      0.535
 C9   C8 #8      H7     1    2    5    0     124.592    120.108      4.484      0.190      0.446
 C8   C9 #9      C10    2    1    1    0     114.065    109.445      4.620      0.333      0.736
 C8   C9 #9      O1     2    1    6    0     105.361    108.699     -3.338      0.269      1.074
 C8   C9 #9      H8     2    1    5    0     111.156    110.292      0.864      0.010      0.632
 C10  C9 #9      O1     1    1    6    0     108.237    108.133      0.104      0.000      0.992
 C10  C9 #9      H8     1    1    5    0     110.391    110.549     -0.158      0.000      0.636
 O1   C9 #9      H8     6    1    5    0     107.243    108.577     -1.334      0.031      0.781
 C9   C10 #10    O2     1    1    6    0     110.097    108.133      1.964      0.083      0.992
 C9   C10 #10    H9     1    1    5    0     111.347    110.549      0.798      0.009      0.636
 C9   C10 #10    H10    1    1    5    0     111.238    110.549      0.689      0.007      0.636
 O2   C10 #10    H9     6    1    5    0     107.275    108.577     -1.302      0.029      0.781
 O2   C10 #10    H10    6    1    5    0     108.077    108.577     -0.500      0.004      0.781
 H9   C10 #10    H10    5    1    5    0     108.666    108.836     -0.170      0.000      0.516
 C1   N1 #11     C4    37   38   37    0     118.354    115.406      2.948      0.202      1.085
 C1   N2 #12     C2    37   38   63    0     110.709    110.181      0.528      0.007      1.230
 C4   N3 #13     H2    37   40   28    0     112.337    110.288      2.049      0.060      0.662
 C4   N3 #13     H3    37   40   28    0     113.488    110.288      3.200      0.145      0.662
 H2   N3 #13     H3    28   40   28    0     117.979    109.160      8.819      0.896      0.560
 C3   N4 #14     C5    64   66   63    0     104.730    103.779      0.951      0.024      1.206
 C2   N5 #15     C5    63   39   63    0     107.487    109.599     -2.112      0.114      1.152
 C2   N5 #15     C6    63   39    1    0     124.868    123.380      1.488      0.041      0.854
 C5   N5 #15     C6    63   39    1    0     127.641    123.380      4.261      0.330      0.854
 C6   O1 #16     C9     1    6    1    0     108.318    106.926      1.392      0.050      1.197
 C10  O2 #17     H11    1    6   21    0     106.185    106.503     -0.318      0.002      0.793

     TOTAL ANGLE STRAIN ENERGY =    10.4925


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    38   37   38    0     128.460     -0.478      0.018      0.011     -0.516
 N2   C1 #1      N1    38   37   38    0     128.460     -0.478      0.016      0.010     -0.516
 N1   C1 #1      H1    38   37    5    0     115.622      0.034      0.018      0.001      0.389
 H1   C1 #1      N1     5   37   38    0     115.622      0.034      0.003      0.000      0.267
 N2   C1 #1      H1    38   37    5    0     115.918      0.330      0.016      0.005      0.389
 H1   C1 #1      N2     5   37   38    0     115.918      0.330      0.003      0.001      0.267
 C3   C2 #2      N2    64   63   38    0     127.327      0.814      0.008      0.005      0.300
 N2   C2 #2      C3    38   63   64    0     127.327      0.814      0.014      0.008      0.300
 C3   C2 #2      N5    64   63   39    0     104.904     -2.351      0.008     -0.020      0.409
 N5   C2 #2      C3    39   63   64    0     104.904     -2.351      0.005     -0.012      0.422
 N2   C2 #2      N5    38   63   39    0     127.767      2.953      0.014      0.030      0.300
 N5   C2 #2      N2    39   63   38    0     127.767      2.953      0.005      0.011      0.300
 C2   C3 #3      C4    63   64   37    0     116.623     -1.343      0.008     -0.008      0.299
 C4   C3 #3      C2    37   64   63    0     116.623     -1.343      0.026     -0.005      0.059
 C2   C3 #3      N4    63   64   66    0     110.825     -0.796      0.008     -0.003      0.171
 N4   C3 #3      C2    66   64   63    0     110.825     -0.796      0.011     -0.002      0.078
 C4   C3 #3      N4    37   64   66    0     132.546      2.209      0.026      0.043      0.300
 N4   C3 #3      C4    66   64   37    0     132.546      2.209      0.011      0.019      0.300
 C3   C4 #4      N1    64   37   38    0     118.513      1.908      0.026      0.037      0.300
 N1   C4 #4      C3    38   37   64    0     118.513      1.908      0.020      0.028      0.300
 C3   C4 #4      N3    64   37   40    0     123.224     -0.317      0.026     -0.006      0.300
 N3   C4 #4      C3    40   37   64    0     123.224     -0.317     -0.009      0.002      0.300
 N1   C4 #4      N3    38   37   40    0     118.254     -5.501      0.020     -0.082      0.300
 N3   C4 #4      N1    40   37   38    0     118.254     -5.501     -0.009      0.039      0.300
 N4   C5 #5      N5    66   63   39    0     112.047      1.182      0.005      0.007      0.525
 N5   C5 #5      N4    39   63   66    0     112.047      1.182      0.005      0.007      0.436
 N4   C5 #5      H4    66   63    5    0     125.297      0.163      0.005      0.001      0.464
 H4   C5 #5      N4     5   63   66    0     125.297      0.163      0.003      0.000      0.110
 N5   C5 #5      H4    39   63    5    0     122.656      1.529      0.005      0.014      0.654
 H4   C5 #5      N5     5   63   39    0     122.656      1.529      0.003      0.000      0.009
 C7   C6 #6      N5     2    1   39    0     112.808      3.295      0.006      0.014      0.300
 N5   C6 #6      C7    39    1    2    0     112.808      3.295      0.006      0.014      0.300
 C7   C6 #6      O1     2    1    6    0     105.149     -3.550      0.006     -0.009      0.183
 O1   C6 #6      C7     6    1    2    0     105.149     -3.550      0.030     -0.103      0.387
 C7   C6 #6      H5     2    1    5    0     112.178      1.886      0.006      0.006      0.234
 H5   C6 #6      C7     5    1    2    0     112.178      1.886      0.002      0.001      0.088
 N5   C6 #6      O1    39    1    6    0     109.586      3.122      0.006      0.014      0.300
 O1   C6 #6      N5     6    1   39    0     109.586      3.122      0.030      0.070      0.300
 N5   C6 #6      H5    39    1    5    0     108.647      2.348      0.006      0.021      0.607
 H5   C6 #6      N5     5    1   39    0     108.647      2.348      0.002      0.001      0.092
 O1   C6 #6      H5     6    1    5    0     108.327     -0.250      0.030     -0.008      0.436
 H5   C6 #6      O1     5    1    6    0     108.327     -0.250      0.002      0.000      0.013
 C6   C7 #7      C8     1    2    2    0     110.243    -11.898      0.006     -0.035      0.203
 C8   C7 #7      C6     2    2    1    0     110.243    -11.898     -0.001      0.005      0.207
 C6   C7 #7      H6     1    2    5    0     123.942      3.834      0.006      0.012      0.215
 H6   C7 #7      C6     5    2    1    0     123.942      3.834     -0.002     -0.003      0.128
 C8   C7 #7      H6     2    2    5    0     125.792      4.788     -0.001     -0.002      0.207
 H6   C7 #7      C8     5    2    2    0     125.792      4.788     -0.002     -0.004      0.157
 C7   C8 #8      C9     2    2    1    0     109.809    -12.332     -0.001      0.006      0.207
 C9   C8 #8      C7     1    2    2    0     109.809    -12.332      0.004     -0.025      0.203
 C7   C8 #8      H7     2    2    5    0     125.569      4.565     -0.001     -0.002      0.207
 H7   C8 #8      C7     5    2    2    0     125.569      4.565     -0.002     -0.004      0.157
 C9   C8 #8      H7     1    2    5    0     124.592      4.484      0.004      0.010      0.215
 H7   C8 #8      C9     5    2    1    0     124.592      4.484     -0.002     -0.003      0.128
 C8   C9 #9      C10    2    1    1    0     114.065      4.620      0.004      0.009      0.197
 C10  C9 #9      C8     1    1    2    0     114.065      4.620      0.023      0.037      0.136
 C8   C9 #9      O1     2    1    6    0     105.361     -3.338      0.004     -0.006      0.183
 O1   C9 #9      C8     6    1    2    0     105.361     -3.338      0.034     -0.109      0.387
 C8   C9 #9      H8     2    1    5    0     111.156      0.864      0.004      0.002      0.234
 H8   C9 #9      C8     5    1    2    0     111.156      0.864      0.003      0.001      0.088
 C10  C9 #9      O1     1    1    6    0     108.237      0.104      0.023      0.001      0.173
 O1   C9 #9      C10    6    1    1    0     108.237      0.104      0.034      0.004      0.417
 C10  C9 #9      H8     1    1    5    0     110.391     -0.158      0.023     -0.002      0.227
 H8   C9 #9      C10    5    1    1    0     110.391     -0.158      0.003      0.000      0.070
 O1   C9 #9      H8     6    1    5    0     107.243     -1.334      0.034     -0.049      0.436
 H8   C9 #9      O1     5    1    6    0     107.243     -1.334      0.003      0.000      0.013
 C9   C10 #10    O2     1    1    6    0     110.097      1.964      0.023      0.020      0.173
 O2   C10 #10    C9     6    1    1    0     110.097      1.964      0.010      0.021      0.417
 C9   C10 #10    H9     1    1    5    0     111.347      0.798      0.023      0.011      0.227
 H9   C10 #10    C9     5    1    1    0     111.347      0.798      0.002      0.000      0.070
 C9   C10 #10    H10    1    1    5    0     111.238      0.689      0.023      0.009      0.227
 H10  C10 #10    C9     5    1    1    0     111.238      0.689      0.001      0.000      0.070
 O2   C10 #10    H9     6    1    5    0     107.275     -1.302      0.010     -0.015      0.436
 H9   C10 #10    O2     5    1    6    0     107.275     -1.302      0.002      0.000      0.013
 O2   C10 #10    H10    6    1    5    0     108.077     -0.500      0.010     -0.006      0.436
 H10  C10 #10    O2     5    1    6    0     108.077     -0.500      0.001      0.000      0.013
 H9   C10 #10    H10    5    1    5    0     108.666     -0.170      0.002      0.000      0.115
 H10  C10 #10    H9     5    1    5    0     108.666     -0.170      0.001      0.000      0.115
 C1   N1 #11     C4    37   38   37    0     118.354      2.948      0.018     -0.045     -0.342
 C4   N1 #11     C1    37   38   37    0     118.354      2.948      0.020     -0.050     -0.342
 C1   N2 #12     C2    37   38   63    0     110.709      0.528      0.016      0.007      0.300
 C2   N2 #12     C1    63   38   37    0     110.709      0.528      0.014      0.005      0.300
 C4   N3 #13     H2    37   40   28    0     112.337      2.049     -0.009     -0.020      0.423
 H2   N3 #13     C4    28   40   37    0     112.337      2.049     -0.007     -0.007      0.186
 C4   N3 #13     H3    37   40   28    0     113.488      3.200     -0.009     -0.032      0.423
 H3   N3 #13     C4    28   40   37    0     113.488      3.200     -0.004     -0.006      0.186
 H2   N3 #13     H3    28   40   28    0     117.979      8.819     -0.007     -0.015      0.094
 H3   N3 #13     H2    28   40   28    0     117.979      8.819     -0.004     -0.009      0.094
 C3   N4 #14     C5    64   66   63    0     104.730      0.951      0.011     -0.005     -0.173
 C5   N4 #14     C3    63   66   64    0     104.730      0.951      0.005      0.002      0.213
 C2   N5 #15     C5    63   39   63    0     107.487     -2.112      0.005     -0.012      0.469
 C5   N5 #15     C2    63   39   63    0     107.487     -2.112      0.005     -0.014      0.469
 C2   N5 #15     C6    63   39    1    0     124.868      1.488      0.005      0.009      0.500
 C6   N5 #15     C2     1   39   63    0     124.868      1.488      0.006      0.007      0.313
 C5   N5 #15     C6    63   39    1    0     127.641      4.261      0.005      0.029      0.500
 C6   N5 #15     C5     1   39   63    0     127.641      4.261      0.006      0.020      0.313
 C6   O1 #16     C9     1    6    1    0     108.318      1.392      0.030      0.032      0.309
 C9   O1 #16     C6     1    6    1    0     108.318      1.392      0.034      0.036      0.309
 C10  O2 #17     H11    1    6   21    0     106.185     -0.318      0.010     -0.002      0.256
 H11  O2 #17     C10   21    6    1    0     106.185     -0.318      0.004     -0.001      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0252


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   H1 #18        38 37 38  5         0.137       0.000      0.084
 N1   C1   H1   N2 #12        38 37  5 38        -0.119       0.000      0.084
 N2   C1   H1   N1 #11        38 37  5 38         0.120       0.000      0.084
 C3   C2   N2   N5 #15        64 63 38 39        -0.382       0.000      0.050
 C3   C2   N5   N2 #12        64 63 39 38         0.314       0.000      0.050
 N2   C2   N5   C3 #3         38 63 39 64        -0.384       0.000      0.050
 C2   C3   C4   N4 #14        63 64 37 66         0.684       0.000      0.040
 C2   C3   N4   C4 #4         63 64 66 37        -0.654       0.000      0.040
 C4   C3   N4   C2 #2         37 64 66 63         0.830       0.001      0.040
 C3   C4   N1   N3 #13        64 37 38 40         0.898       0.001      0.035
 C3   C4   N3   N1 #11        64 37 40 38        -0.943       0.001      0.035
 N1   C4   N3   C3 #3         38 37 40 64         0.896       0.001      0.035
 N4   C5   N5   H4 #21        66 63 39  5         0.000       0.000      0.068
 N4   C5   H4   N5 #15        66 63  5 39         0.000       0.000      0.068
 N5   C5   H4   N4 #14        39 63  5 66         0.000       0.000      0.068
 C6   C7   C8   H6 #23         1  2  2  5        -1.390       0.001      0.013
 C6   C7   H6   C8 #8          1  2  5  2         1.572       0.001      0.013
 C8   C7   H6   C6 #6          2  2  5  1        -1.608       0.001      0.013
 C7   C8   C9   H7 #24         2  2  1  5        -1.552       0.001      0.013
 C7   C8   H7   C9 #9          2  2  5  1         1.795       0.001      0.013
 C9   C8   H7   C7 #7          1  2  5  2        -1.774       0.001      0.013
 C4   N3   H2   H3 #20        37 40 28 28        38.702       0.131      0.004
 C4   N3   H3   H2 #19        37 40 28 28       -39.095       0.134      0.004
 H2   N3   H3   C4 #4         28 40 28 37        40.912       0.147      0.004
 C2   N5   C5   C6 #6         63 39 63  1         0.516       0.000      0.012
 C2   N5   C6   C5 #5         63 39  1 63        -0.600       0.000      0.012
 C5   N5   C6   C2 #2         63 39  1 63         0.622       0.000      0.012

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.4207


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #11     C4 #4      C3       37  38  37  64     0       1.324     0.004   0.000   7.000   0.000
 C1   N1 #11     C4 #4      N3       37  38  37  40     0    -179.695     0.000   0.000   7.000   0.000
 C1   N2 #12     C2 #2      C3       37  38  63  64     0      -0.054     0.000   0.000   7.000   0.000
 C1   N2 #12     C2 #2      N5       37  38  63  39     0    -179.571     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N1       63  64  37  38     0      -1.116     0.003   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N3       63  64  37  40     0     179.957     0.000   0.000   7.000   0.000
 C2   C3 #3      N4 #14     C5       63  64  66  63     0      -0.822     0.001   0.000   7.000   0.000
 C2   N2 #12     C1 #1      N1       63  38  37  38     0       0.283     0.000   0.000   7.000   0.000
 C2   N2 #12     C1 #1      H1       63  38  37   5     0    -179.870     0.000   0.000   7.000   0.000
 C2   N5 #15     C5 #5      N4       63  39  63  66     0       0.003     0.000   0.000   4.000   0.000
 C2   N5 #15     C5 #5      H4       63  39  63   5     0     179.958     0.000   0.000   4.000   0.000
 C2   N5 #15     C6 #6      C7       63  39   1   2     0      86.150     0.000   0.000   0.000   0.000
 C2   N5 #15     C6 #6      O1       63  39   1   6     0    -157.072     0.000   0.000   0.000   0.000
 C2   N5 #15     C6 #6      H5       63  39   1   5     0     -38.887    -0.031   0.000   0.000  -0.113
 C3   C2 #2      N5 #15     C5       64  63  39  63     0      -0.499     0.000   0.000   4.000   0.000
 C3   C2 #2      N5 #15     C6       64  63  39   1     0    -179.870     0.000   0.000   4.000   0.000
 C3   C4 #4      N3 #13     H2       64  37  40  28     0     157.006     0.610   0.000   4.000   0.000
 C3   C4 #4      N3 #13     H3       64  37  40  28     0      19.987     0.467   0.000   4.000   0.000
 C3   N4 #14     C5 #5      N5       64  66  63  39     0       0.495     0.001   0.000   7.000   0.000
 C3   N4 #14     C5 #5      H4       64  66  63   5     0    -179.458     0.001   0.000   7.000   0.000
 C4   C3 #3      C2 #2      N2       37  64  63  38     0       0.490     0.001   0.000   7.000   0.000
 C4   C3 #3      C2 #2      N5       37  64  63  39     0    -179.905     0.000   0.000   7.000   0.000
 C4   C3 #3      N4 #14     C5       37  64  66  63     0    -179.935     0.000   0.000   7.000   0.000
 C4   N1 #11     C1 #1      N2       37  38  37  38     0      -0.956     0.002   0.000   7.000   0.000
 C4   N1 #11     C1 #1      H1       37  38  37   5     0     179.197     0.001   0.000   7.000   0.000
 C5   N5 #15     C2 #2      N2       63  39  63  38     0     179.103     0.001   0.000   4.000   0.000
 C5   N5 #15     C6 #6      C7       63  39   1   2     0     -93.092     0.000   0.000   0.000   0.000
 C5   N5 #15     C6 #6      O1       63  39   1   6     0      23.686     0.000   0.000   0.000   0.000
 C5   N5 #15     C6 #6      H5       63  39   1   5     0     141.871    -0.080   0.000   0.000  -0.113
 C6   C7 #7      C8 #8      C9        1   2   2   1     5       0.112     0.000   0.000  12.000   0.000
 C6   C7 #7      C8 #8      H7        1   2   2   5     0     178.204     0.012   0.000  12.000   0.000
 C6   N5 #15     C2 #2      N2        1  39  63  38     0      -0.267     0.000   0.000   4.000   0.000
 C6   N5 #15     C5 #5      N4        1  39  63  66     0     179.351     0.001   0.000   4.000   0.000
 C6   N5 #15     C5 #5      H4        1  39  63   5     0      -0.694     0.001   0.000   4.000   0.000
 C6   O1 #16     C9 #9      C8        1   6   1   2     5      10.386     0.365   0.000  -0.200   0.400
 C6   O1 #16     C9 #9      C10       1   6   1   1     0     132.782     0.971  -0.681   0.755   0.755
 C6   O1 #16     C9 #9      H8        1   6   1   5     0    -108.114     1.001   0.571   0.319   0.570
 C7   C6 #6      O1 #16     C9        2   1   6   1     5     -10.292     0.365   0.000  -0.200   0.400
 C7   C8 #8      C9 #9      C10       2   2   1   1     0    -125.070    -0.541  -0.494   0.274  -0.630
 C7   C8 #8      C9 #9      O1        2   2   1   6     5      -6.507    -0.631   0.000   0.000  -0.650
 C7   C8 #8      C9 #9      H8        2   2   1   5     0     109.338    -0.692   0.501  -0.410  -0.535
 C8   C7 #7      C6 #6      N5        2   2   1  39     0     125.717    -0.636   0.000   0.000  -0.650
 C8   C7 #7      C6 #6      O1        2   2   1   6     5       6.336    -0.632   0.000   0.000  -0.650
 C8   C7 #7      C6 #6      H5        2   2   1   5     0    -111.190    -0.704   0.501  -0.410  -0.535
 C8   C9 #9      C10 #10    O2        2   1   1   6     0     179.473     0.000   0.000   0.000   0.300
 C8   C9 #9      C10 #10    H9        2   1   1   5     0      60.624    -0.073   0.321  -0.411   0.144
 C8   C9 #9      C10 #10    H10       2   1   1   5     0     -60.746    -0.074   0.321  -0.411   0.144
 C9   C8 #8      C7 #7      H6        1   2   2   5     0    -178.174     0.012   0.000  12.000   0.000
 C9   C10 #10    O2 #17     H11       1   1   6  21     0     -48.681     0.173   0.000   0.270   0.237
 C9   O1 #16     C6 #6      N5        1   6   1  39     0    -131.799     0.182   0.000   0.000   0.200
 C9   O1 #16     C6 #6      H5        1   6   1   5     0     109.818     1.001   0.571   0.319   0.570
 C10  C9 #9      C8 #8      H7        1   1   2   5     0      56.816     0.061   0.075   0.000   0.358
 N1   C4 #4      C3 #3      N4       38  37  64  66     0     177.955     0.009   0.000   7.000   0.000
 N1   C4 #4      N3 #13     H2       38  37  40  28     0     -21.923     0.558   0.000   4.000   0.000
 N1   C4 #4      N3 #13     H3       38  37  40  28     0    -158.942     0.516   0.000   4.000   0.000
 N2   C2 #2      C3 #3      N4       38  63  64  66     0    -178.778     0.003   0.000   7.000   0.000
 N3   C4 #4      C3 #3      N4       40  37  64  66     0      -0.971     0.002   0.000   7.000   0.000
 N4   C3 #3      C2 #2      N5       66  64  63  39     0       0.827     0.001   0.000   7.000   0.000
 N5   C6 #6      C7 #7      H6       39   1   2   5     0     -55.959     0.000   0.000   0.000   0.000
 O1   C6 #6      C7 #7      H6        6   1   2   5     0    -175.339     0.007   0.000   0.136   0.396
 O1   C9 #9      C8 #8      H7        6   1   2   5     0     175.379     0.007   0.000   0.136   0.396
 O1   C9 #9      C10 #10    O2        6   1   1   6     0      62.562     1.403   0.408   1.397   0.961
 O1   C9 #9      C10 #10    H9        6   1   1   5     0     -56.287     0.236  -0.654   1.072   0.279
 O1   C9 #9      C10 #10    H10       6   1   1   5     0    -177.657     0.003  -0.654   1.072   0.279
 O2   C10 #10    C9 #9      H8        6   1   1   5     0     -54.532     0.200  -0.654   1.072   0.279
 H5   C6 #6      C7 #7      H6        5   1   2   5     0      67.135    -0.550  -0.523  -0.228   0.208
 H6   C7 #7      C8 #8      H7        5   2   2   5     0      -0.082     0.000   0.000  12.000   0.000
 H7   C8 #8      C9 #9      H8        5   2   1   5     0     -68.776    -0.543  -0.523  -0.228   0.208
 H8   C9 #9      C10 #10    H9        5   1   1   5     0    -173.382    -0.008   0.284  -1.386   0.314
 H8   C9 #9      C10 #10    H10       5   1   1   5     0      65.248    -0.936   0.284  -1.386   0.314
 H9   C10 #10    O2 #17     H11       5   1   6  21     0      72.632     0.172   0.596  -0.276   0.346
 H10  C10 #10    O2 #17     H11       5   1   6  21     0    -170.362     0.018   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     2.2411


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.565    17.616    42.550   -24.934     4.796     3.154

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       2.666    6.139    8.637   -2.498    9.794  4.193  0.068 
 C5 #5      C1 #1       4.364   -0.064    0.040   -0.104    1.291  4.193  0.068 
 C5 #5      C4 #4       3.527    0.142    0.560   -0.418    1.042  4.193  0.068 
 C6 #6      C1 #1       4.343   -0.058    0.029   -0.088   23.940  4.075  0.067 
 C6 #6      C3 #3       3.595    0.014    0.315   -0.301   10.461  4.075  0.067 
 C7 #7      C2 #2       3.291    0.551    1.204   -0.652   -2.264  4.193  0.068 
 C7 #7      C3 #3       4.369   -0.064    0.040   -0.104   -4.921  4.193  0.068 
 C7 #7      C5 #5       3.379    0.354    0.904   -0.550   -0.764  4.193  0.068 
 C8 #8      C2 #2       4.476   -0.059    0.029   -0.088   -2.229  4.193  0.068 
 C8 #8      C5 #5       4.035   -0.064    0.111   -0.174   -0.855  4.193  0.068 
 C9 #9      C5 #5       3.868   -0.058    0.128   -0.187    1.294  4.075  0.067 
 C10 #10    C5 #5       4.158   -0.065    0.051   -0.117    0.806  4.075  0.067 
 C10 #10    C6 #6       3.523   -0.009    0.271   -0.280   13.149  3.938  0.068 
 C10 #10    C7 #7       3.479    0.090    0.462   -0.372   -5.695  4.075  0.067 
 N1 #11     C2 #2       2.672    3.692    5.439   -1.747   -5.979  3.995  0.065 
 N1 #11     C5 #5       4.444   -0.049    0.016   -0.065   -1.672  3.995  0.065 
 N2 #12     C4 #4       2.836    1.983    3.180   -1.197  -20.063  3.995  0.065 
 N2 #12     C5 #5       3.519    0.016    0.315   -0.299   -1.444  3.995  0.065 
 N2 #12     C6 #6       3.024    0.538    1.190   -0.652  -30.955  3.843  0.069 
 N2 #12     C7 #7       3.607   -0.021    0.234   -0.254   14.836  3.995  0.065 
 N3 #13     C1 #1       3.585    0.010    0.313   -0.303  -28.985  4.055  0.068 
 N3 #13     C2 #2       3.678   -0.027    0.230   -0.257   -6.338  4.055  0.068 
 N3 #13     C5 #5       4.332   -0.059    0.029   -0.088   -2.490  4.055  0.068 
 N3 #13     N2 #12      4.223   -0.054    0.019   -0.074   39.654  3.816  0.072 
 N4 #14     C1 #1       4.022   -0.062    0.051   -0.113  -21.666  3.955  0.063 
 N4 #14     C6 #6       3.630   -0.062    0.118   -0.180  -25.775  3.795  0.067 
 N4 #14     C7 #7       4.423   -0.046    0.015   -0.060   12.094  3.955  0.063 
 N4 #14     N1 #11      3.711   -0.071    0.065   -0.136   23.212  3.680  0.072 
 N4 #14     N2 #12      3.578   -0.070    0.103   -0.172   22.003  3.680  0.072 
 N4 #14     N3 #13      3.103    0.240    0.736   -0.496   40.192  3.767  0.070 
 N5 #15     C1 #1       3.545    0.055    0.408   -0.352    1.550  4.095  0.069 
 N5 #15     C4 #4       3.500    0.090    0.472   -0.382    1.369  4.095  0.069 
 N5 #15     C8 #8       3.407    0.189    0.644   -0.456   -0.988  4.095  0.069 
 N5 #15     C9 #9       3.463    0.033    0.368   -0.335    1.411  3.961  0.070 
 N5 #15     C10 #10     4.246   -0.060    0.028   -0.089    1.030  3.961  0.070 
 N5 #15     N1 #11      4.018   -0.067    0.043   -0.110   -2.409  3.869  0.071 
 O1 #16     C2 #2       3.652   -0.044    0.161   -0.204   -3.971  3.936  0.063 
 O1 #16     C3 #3       4.482   -0.042    0.011   -0.053   -9.323  3.936  0.063 
 O1 #16     C5 #5       2.831    1.634    2.689   -1.055   -1.767  3.936  0.063 
 O1 #16     N4 #14      4.113   -0.048    0.012   -0.061   25.250  3.590  0.074 
 O2 #17     C6 #6       4.235   -0.048    0.015   -0.063  -35.505  3.771  0.068 
 O2 #17     C8 #8       3.767   -0.058    0.109   -0.167   12.789  3.936  0.063 
 O2 #17     O1 #16      2.851    0.441    1.083   -0.642   32.691  3.558  0.076 
 H1 #18     C2 #2       3.206    0.045    0.192   -0.147    1.209  3.793  0.025 
 H1 #18     C3 #3       3.752   -0.025    0.028   -0.053    2.977  3.793  0.025 
 H1 #18     C4 #4       3.283    0.020    0.146   -0.126    4.596  3.793  0.025 
 H2 #19     C3 #3       3.278   -0.030    0.050   -0.080    6.801  3.403  0.031 
 H2 #19     N1 #11      2.460   -0.017    0.027   -0.044  -24.609  2.540  0.018 
 H3 #20     C3 #3       2.600    0.380    0.739   -0.358    8.542  3.403  0.031 
 H4 #21     C2 #2       3.242    0.032    0.169   -0.137    1.196  3.793  0.025 
 H4 #21     C3 #3       3.191    0.051    0.202   -0.151    2.619  3.793  0.025 
 H4 #21     C6 #6       2.850    0.198    0.454   -0.255    8.681  3.599  0.028 
 H4 #21     C7 #7       3.591   -0.021    0.049   -0.070   -3.943  3.793  0.025 
 H4 #21     C8 #8       3.884   -0.024    0.018   -0.042   -3.649  3.793  0.025 
 H4 #21     C9 #9       3.460   -0.026    0.046   -0.073    5.935  3.599  0.028 
 H4 #21     C10 #10     3.391   -0.023    0.060   -0.083    4.054  3.599  0.028 
 H4 #21     O1 #16      2.611    0.285    0.624   -0.339  -10.484  3.325  0.035 
 H5 #22     C2 #2       2.683    0.775    1.235   -0.460    0.000  3.793  0.025 
 H5 #22     C3 #3       3.944   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H5 #22     C5 #5       3.313    0.012    0.131   -0.119    0.000  3.793  0.025 
 H5 #22     C8 #8       3.014    0.163    0.382   -0.218    0.000  3.793  0.025 
 H5 #22     C9 #9       3.001    0.073    0.256   -0.183    0.000  3.599  0.028 
 H5 #22     N2 #12      2.783    0.163    0.421   -0.258    0.000  3.450  0.032 
 H6 #23     C2 #2       3.316    0.011    0.129   -0.118    1.560  3.793  0.025 
 H6 #23     C5 #5       3.877   -0.024    0.019   -0.043    0.463  3.793  0.025 
 H6 #23     C9 #9       3.356   -0.021    0.068   -0.089    4.587  3.599  0.028 
 H6 #23     N2 #12      3.365   -0.031    0.044   -0.075   -8.270  3.450  0.032 
 H6 #23     N5 #15      2.879    0.198    0.454   -0.256    0.607  3.633  0.028 
 H6 #23     O1 #16      3.369   -0.035    0.030   -0.065   -6.118  3.325  0.035 
 H6 #23     H5 #22      2.720   -0.012    0.065   -0.077    0.000  2.970  0.022 
 H7 #24     C6 #6       3.362   -0.021    0.066   -0.088    7.378  3.599  0.028 
 H7 #24     C10 #10     2.967    0.094    0.290   -0.197    3.467  3.599  0.028 
 H7 #24     O1 #16      3.377   -0.035    0.029   -0.064   -6.105  3.325  0.035 
 H7 #24     H6 #23      2.593    0.011    0.115   -0.104    2.120  2.970  0.022 
 H8 #25     C6 #6       2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H8 #25     C7 #7       2.984    0.192    0.425   -0.233    0.000  3.793  0.025 
 H8 #25     O2 #17      2.652    0.220    0.526   -0.306    0.000  3.325  0.035 
 H8 #25     H7 #24      2.721   -0.012    0.065   -0.076    0.000  2.970  0.022 
 H9 #26     C5 #5       3.539   -0.018    0.059   -0.077    0.000  3.793  0.025 
 H9 #26     C6 #6       3.548   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H9 #26     C7 #7       3.518   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H9 #26     C8 #8       2.821    0.427    0.762   -0.334    0.000  3.793  0.025 
 H9 #26     N5 #15      3.907   -0.024    0.011   -0.035    0.000  3.633  0.028 
 H9 #26     O1 #16      2.658    0.212    0.514   -0.302    0.000  3.325  0.035 
 H9 #26     H4 #21      2.679   -0.006    0.078   -0.085    0.000  2.970  0.022 
 H9 #26     H8 #25      3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #27    C7 #7       4.002   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H10 #27    C8 #8       2.819    0.430    0.765   -0.335    0.000  3.793  0.025 
 H10 #27    O1 #16      3.380   -0.035    0.029   -0.063    0.000  3.325  0.035 
 H10 #27    H7 #24      2.848   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H10 #27    H8 #25      2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H11 #28    C9 #9       2.475    0.467    0.874   -0.407   16.501  3.276  0.033 
 H11 #28    O1 #16      2.367   -0.018    0.032   -0.050  -30.774  2.469  0.019 
 H11 #28    H8 #25      2.742   -0.021    0.027   -0.048    0.000  2.792  0.021 
 H11 #28    H9 #26      2.343    0.047    0.179   -0.132    0.000  2.792  0.021 
 H11 #28    H10 #27     2.837   -0.021    0.017   -0.038    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DICKIJ

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 SUBRING  3 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C2 #2        63    C3 #3        64    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      64
 C13 #13      63    C14 #14       1    N15 #15      81    C16 #16      80
 N17 #17      81    C18 #18      78    C19 #19      78    H2 #20        5
 H3 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H141 #27      5    H142 #28      5
 H16 #29       5    H17 #30      36    H18 #31       5    H19 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C2 #2       C5A    C3 #3       C5B    C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     C5B 
 C13 #13     C5A    C14 #14     CR     N15 #15     NIM+   C16 #16     CIM+
 N17 #17     NIM+   C18 #18     C5     C19 #19     C5     H2 #20      HC  
 H3 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H141 #27    HC     H142 #28    HC  
 H16 #29     HC     H17 #30     HIM+   H18 #31     HC     H19 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C2 #2     -0.110    C3 #3     -0.150    C4 #4     -0.143
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 C9 #9     -0.150    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.040    C14 #14    0.657    N15 #15   -0.764    C16 #16    0.650
 N17 #17   -0.700    C18 #18    0.200    C19 #19    0.200    H2 #20     0.150
 H3 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.150    H141 #27   0.000    H142 #28   0.000
 H16 #29    0.150    H17 #30    0.450    H18 #31    0.150    H19 #32    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    N15 #15    0.500    C16 #16    0.000
 N17 #17    0.500    C18 #18    0.000    C19 #19    0.000    H2 #20     0.000
 H3 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H141 #27   0.000    H142 #28   0.000
 H16 #29    0.000    H17 #30    0.000    H18 #31    0.000    H19 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     69.01570
 
 Bond Stretching          6.31747
 Angle Bending           10.03699
 Out-of-Plane Bending     0.00645
 Stretch-Bend            -2.34678
 Bond Torsion
     Rotatable Bonds      0.34781
     Ring Bonds           0.05773
     Total Torsion        0.40554
 Nonbonded
     vdW Repulsion       66.24288
     vdW Attraction     -35.43125
     Net vdW             30.81163
 Electrostatic           23.78438
 
     RMS gradient =  1.77E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         44   63     0      1.696    1.717   -0.021     0.121     3.589
 S1 #1      C13 #13       44   63     0      1.736    1.717    0.019     0.085     3.589
 C2 #2      C3 #3         63   64     0      1.373    1.377   -0.004     0.010     7.118
 C2 #2      H2 #20        63    5     0      1.083    1.080    0.003     0.003     5.531
 C3 #3      C12 #12       64   64     0      1.443    1.418    0.025     0.189     4.313
 C3 #3      H3 #21        64    5     0      1.083    1.080    0.003     0.003     5.506
 C4 #4      C5 #5         37   37     0      1.412    1.374    0.038     0.540     5.573
 C4 #4      C12 #12       37   64     0      1.426    1.379    0.047     0.896     6.161
 C4 #4      C14 #14       37    1     0      1.511    1.486    0.025     0.213     4.957
 C5 #5      C11 #11       37   37     0      1.394    1.374    0.020     0.149     5.573
 C5 #5      H5 #22        37    5     0      1.091    1.084    0.007     0.016     5.306
 C6 #6      C7 #7         37   37     0      1.396    1.374    0.022     0.185     5.573
 C6 #6      C11 #11       37   37     0      1.404    1.374    0.030     0.350     5.573
 C6 #6      H6 #23        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      C8 #8         37   37     0      1.391    1.374    0.017     0.112     5.573
 C7 #7      H7 #24        37    5     0      1.088    1.084    0.004     0.005     5.306
 C8 #8      C9 #9         37   37     0      1.395    1.374    0.021     0.171     5.573
 C8 #8      H8 #25        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #9      C10 #10       37   37     0      1.413    1.374    0.039     0.576     5.573
 C9 #9      H9 #26        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #10    C11 #11       37   37     0      1.411    1.374    0.037     0.514     5.573
 C10 #10    C13 #13       37   63     0      1.432    1.372    0.060     1.408     6.095
 C12 #12    C13 #13       64   63     0      1.404    1.377    0.027     0.357     7.118
 C14 #14    N15 #15        1   81     0      1.469    1.441    0.028     0.233     4.512
 C14 #14    H141 #27       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #14    H142 #28       1    5     0      1.096    1.093    0.003     0.003     4.766
 N15 #15    C16 #16       81   80     0      1.344    1.335    0.009     0.047     8.237
 N15 #15    C19 #19       81   78     0      1.390    1.381    0.009     0.028     5.046
 C16 #16    N17 #17       80   81     0      1.337    1.335    0.002     0.001     8.237
 C16 #16    H16 #29       80    5     0      1.085    1.076    0.009     0.029     5.633
 N17 #17    C18 #18       81   78     0      1.374    1.381   -0.007     0.019     5.046
 N17 #17    H17 #30       81   36     0      1.018    1.016    0.002     0.001     6.980
 C18 #18    C19 #19       78   78     0      1.366    1.374   -0.008     0.023     5.573
 C18 #18    H18 #31       78    5     0      1.076    1.080   -0.004     0.007     5.506
 C19 #19    H19 #32       78    5     0      1.077    1.080   -0.003     0.004     5.506

      TOTAL BOND STRAIN ENERGY =     6.3175


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C13   63   44   63    0      93.132     88.495      4.637      0.895      1.962
 S1   C2 #2      C3    44   63   64    0     111.837    108.480      3.357      0.206      0.853
 S1   C2 #2      H2    44   63    5    0     120.231    126.141     -5.910      0.313      0.393
 C3   C2 #2      H2    64   63    5    0     127.931    131.721     -3.790      0.187      0.577
 C2   C3 #3      C12   63   64   64    0     113.404    108.239      5.165      0.488      0.866
 C2   C3 #3      H3    63   64    5    0     121.364    126.170     -4.806      0.262      0.501
 C12  C3 #3      H3    64   64    5    0     125.227    127.405     -2.178      0.058      0.546
 C5   C4 #4      C12   37   37   64    0     118.998    112.567      6.431      0.366      0.423
 C5   C4 #4      C14   37   37    1    0     117.892    120.419     -2.527      0.114      0.803
 C12  C4 #4      C14   64   37    1    0     123.089    124.073     -0.984      0.018      0.821
 C4   C5 #5      C11   37   37   37    0     122.122    119.977      2.145      0.066      0.669
 C4   C5 #5      H5    37   37    5    0     119.062    120.571     -1.509      0.028      0.563
 C11  C5 #5      H5    37   37    5    0     118.816    120.571     -1.755      0.038      0.563
 C7   C6 #6      C11   37   37   37    0     120.844    119.977      0.867      0.011      0.669
 C7   C6 #6      H6    37   37    5    0     118.319    120.571     -2.252      0.064      0.563
 C11  C6 #6      H6    37   37    5    0     120.836    120.571      0.265      0.001      0.563
 C6   C7 #7      C8    37   37   37    0     120.071    119.977      0.094      0.000      0.669
 C6   C7 #7      H7    37   37    5    0     120.089    120.571     -0.482      0.003      0.563
 C8   C7 #7      H7    37   37    5    0     119.840    120.571     -0.731      0.007      0.563
 C7   C8 #8      C9    37   37   37    0     120.001    119.977      0.024      0.000      0.669
 C7   C8 #8      H8    37   37    5    0     120.051    120.571     -0.520      0.003      0.563
 C9   C8 #8      H8    37   37    5    0     119.947    120.571     -0.624      0.005      0.563
 C8   C9 #9      C10   37   37   37    0     120.584    119.977      0.607      0.005      0.669
 C8   C9 #9      H9    37   37    5    0     118.093    120.571     -2.478      0.077      0.563
 C10  C9 #9      H9    37   37    5    0     121.323    120.571      0.752      0.007      0.563
 C9   C10 #10    C11   37   37   37    0     119.255    119.977     -0.722      0.008      0.669
 C9   C10 #10    C13   37   37   63    0     122.184    111.243     10.941      1.158      0.478
 C11  C10 #10    C13   37   37   63    0     118.561    111.243      7.318      0.533      0.478
 C5   C11 #11    C6    37   37   37    0     120.996    119.977      1.019      0.015      0.669
 C5   C11 #11    C10   37   37   37    0     119.759    119.977     -0.218      0.001      0.669
 C6   C11 #11    C10   37   37   37    0     119.245    119.977     -0.732      0.008      0.669
 C3   C12 #12    C4    64   64   37    0     130.178    136.087     -5.909      0.681      0.854
 C3   C12 #12    C13   64   64   63    0     110.982    108.239      2.743      0.140      0.866
 C4   C12 #12    C13   37   64   63    0     118.840    117.966      0.874      0.015      0.906
 S1   C13 #13    C10   44   63   37    0     127.641    133.930     -6.289      0.692      0.764
 S1   C13 #13    C12   44   63   64    0     110.642    108.480      2.162      0.086      0.853
 C10  C13 #13    C12   37   63   64    0     121.717    122.881     -1.164      0.020      0.679
 C4   C14 #14    N15   37    1   81    0     108.999    107.040      1.959      0.098      1.176
 C4   C14 #14    H141  37    1    5    0     112.514    109.491      3.023      0.123      0.627
 C4   C14 #14    H142  37    1    5    0     110.027    109.491      0.536      0.004      0.627
 N15  C14 #14    H141  81    1    5    0     107.744    107.870     -0.126      0.000      0.721
 N15  C14 #14    H142  81    1    5    0     109.780    107.870      1.910      0.057      0.721
 H141 C14 #14    H142   5    1    5    0     107.726    108.836     -1.110      0.014      0.516
 C14  N15 #15    C16    1   81   80    0     124.788    126.324     -1.536      0.047      0.895
 C14  N15 #15    C19    1   81   78    0     125.947    126.535     -0.588      0.007      0.879
 C16  N15 #15    C19   80   81   78    0     109.261    110.556     -1.295      0.036      0.957
 N15  C16 #16    N17   81   80   81    0     106.951    108.609     -1.658      0.073      1.205
 N15  C16 #16    H16   81   80    5    0     127.049    125.682      1.367      0.026      0.651
 N17  C16 #16    H16   81   80    5    0     126.000    125.682      0.318      0.001      0.651
 C16  N17 #17    C18   80   81   78    0     110.672    110.556      0.116      0.000      0.957
 C16  N17 #17    H17   80   81   36    0     123.849    124.787     -0.938      0.011      0.575
 C18  N17 #17    H17   78   81   36    0     125.476    124.658      0.818      0.008      0.578
 N17  C18 #18    C19   81   78   78    0     106.274    105.130      1.144      0.037      1.302
 N17  C18 #18    H18   81   78    5    0     119.062    109.881      9.181      0.937      0.542
 C19  C18 #18    H18   78   78    5    0     134.664    128.000      6.664      0.507      0.546
 N15  C19 #19    C18   81   78   78    0     106.841    105.130      1.711      0.083      1.302
 N15  C19 #19    H19   81   78    5    0     119.428    109.881      9.547      1.011      0.542
 C18  C19 #19    H19   78   78    5    0     133.731    128.000      5.731      0.377      0.546

     TOTAL ANGLE STRAIN ENERGY =    10.0370


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C13   63   44   63    0      93.132      4.637     -0.021     -0.146      0.591
 C13  S1 #1      C2    63   44   63    0      93.132      4.637      0.019      0.127      0.591
 S1   C2 #2      C3    44   63   64    0     111.837      3.357     -0.021     -0.104      0.581
 C3   C2 #2      S1    64   63   44    0     111.837      3.357     -0.004     -0.016      0.426
 S1   C2 #2      H2    44   63    5    0     120.231     -5.910     -0.021      0.140      0.446
 H2   C2 #2      S1     5   63   44    0     120.231     -5.910      0.003      0.001     -0.015
 C3   C2 #2      H2    64   63    5    0     127.931     -3.790     -0.004      0.015      0.370
 H2   C2 #2      C3     5   63   64    0     127.931     -3.790      0.003     -0.001      0.055
 C2   C3 #3      C12   63   64   64    0     113.404      5.165     -0.004     -0.012      0.206
 C12  C3 #3      C2    64   64   63    0     113.404      5.165      0.025      0.010      0.030
 C2   C3 #3      H3    63   64    5    0     121.364     -4.806     -0.004      0.018      0.345
 H3   C3 #3      C2     5   64   63    0     121.364     -4.806      0.003     -0.003      0.086
 C12  C3 #3      H3    64   64    5    0     125.227     -2.178      0.025     -0.051      0.369
 H3   C3 #3      C12    5   64   64    0     125.227     -2.178      0.003     -0.001      0.085
 C5   C4 #4      C12   37   37   64    0     118.998      6.431      0.038     -0.141     -0.229
 C12  C4 #4      C5    64   37   37    0     118.998      6.431      0.047     -0.174     -0.229
 C5   C4 #4      C14   37   37    1    0     117.892     -2.527      0.038     -0.075      0.311
 C14  C4 #4      C5     1   37   37    0     117.892     -2.527      0.025     -0.077      0.485
 C12  C4 #4      C14   64   37    1    0     123.089     -0.984      0.047     -0.035      0.300
 C14  C4 #4      C12    1   37   64    0     123.089     -0.984      0.025     -0.019      0.300
 C4   C5 #5      C11   37   37   37    0     122.122      2.145      0.038     -0.084     -0.411
 C11  C5 #5      C4    37   37   37    0     122.122      2.145      0.020     -0.044     -0.411
 C4   C5 #5      H5    37   37    5    0     119.062     -1.509      0.038     -0.036      0.250
 H5   C5 #5      C4     5   37   37    0     119.062     -1.509      0.007     -0.007      0.279
 C11  C5 #5      H5    37   37    5    0     118.816     -1.755      0.020     -0.022      0.250
 H5   C5 #5      C11    5   37   37    0     118.816     -1.755      0.007     -0.008      0.279
 C7   C6 #6      C11   37   37   37    0     120.844      0.867      0.022     -0.020     -0.411
 C11  C6 #6      C7    37   37   37    0     120.844      0.867      0.030     -0.027     -0.411
 C7   C6 #6      H6    37   37    5    0     118.319     -2.252      0.022     -0.031      0.250
 H6   C6 #6      C7     5   37   37    0     118.319     -2.252      0.004     -0.006      0.279
 C11  C6 #6      H6    37   37    5    0     120.836      0.265      0.030      0.005      0.250
 H6   C6 #6      C11    5   37   37    0     120.836      0.265      0.004      0.001      0.279
 C6   C7 #7      C8    37   37   37    0     120.071      0.094      0.022     -0.002     -0.411
 C8   C7 #7      C6    37   37   37    0     120.071      0.094      0.017     -0.002     -0.411
 C6   C7 #7      H7    37   37    5    0     120.089     -0.482      0.022     -0.007      0.250
 H7   C7 #7      C6     5   37   37    0     120.089     -0.482      0.004     -0.001      0.279
 C8   C7 #7      H7    37   37    5    0     119.840     -0.731      0.017     -0.008      0.250
 H7   C7 #7      C8     5   37   37    0     119.840     -0.731      0.004     -0.002      0.279
 C7   C8 #8      C9    37   37   37    0     120.001      0.024      0.017      0.000     -0.411
 C9   C8 #8      C7    37   37   37    0     120.001      0.024      0.021     -0.001     -0.411
 C7   C8 #8      H8    37   37    5    0     120.051     -0.520      0.017     -0.006      0.250
 H8   C8 #8      C7     5   37   37    0     120.051     -0.520      0.004     -0.001      0.279
 C9   C8 #8      H8    37   37    5    0     119.947     -0.624      0.021     -0.008      0.250
 H8   C8 #8      C9     5   37   37    0     119.947     -0.624      0.004     -0.002      0.279
 C8   C9 #9      C10   37   37   37    0     120.584      0.607      0.021     -0.013     -0.411
 C10  C9 #9      C8    37   37   37    0     120.584      0.607      0.039     -0.025     -0.411
 C8   C9 #9      H9    37   37    5    0     118.093     -2.478      0.021     -0.033      0.250
 H9   C9 #9      C8     5   37   37    0     118.093     -2.478      0.004     -0.006      0.279
 C10  C9 #9      H9    37   37    5    0     121.323      0.752      0.039      0.019      0.250
 H9   C9 #9      C10    5   37   37    0     121.323      0.752      0.004      0.002      0.279
 C9   C10 #10    C11   37   37   37    0     119.255     -0.722      0.039      0.029     -0.411
 C11  C10 #10    C9    37   37   37    0     119.255     -0.722      0.037      0.028     -0.411
 C9   C10 #10    C13   37   37   63    0     122.184     10.941      0.039     -0.187     -0.173
 C13  C10 #10    C9    63   37   37    0     122.184     10.941      0.060     -0.355     -0.215
 C11  C10 #10    C13   37   37   63    0     118.561      7.318      0.037     -0.118     -0.173
 C13  C10 #10    C11   63   37   37    0     118.561      7.318      0.060     -0.238     -0.215
 C5   C11 #11    C6    37   37   37    0     120.996      1.019      0.020     -0.021     -0.411
 C6   C11 #11    C5    37   37   37    0     120.996      1.019      0.030     -0.032     -0.411
 C5   C11 #11    C10   37   37   37    0     119.759     -0.218      0.020      0.004     -0.411
 C10  C11 #11    C5    37   37   37    0     119.759     -0.218      0.037      0.008     -0.411
 C6   C11 #11    C10   37   37   37    0     119.245     -0.732      0.030      0.023     -0.411
 C10  C11 #11    C6    37   37   37    0     119.245     -0.732      0.037      0.028     -0.411
 C3   C12 #12    C4    64   64   37    0     130.178     -5.909      0.025     -0.142      0.377
 C4   C12 #12    C3    37   64   64    0     130.178     -5.909      0.047     -0.194      0.277
 C3   C12 #12    C13   64   64   63    0     110.982      2.743      0.025      0.005      0.030
 C13  C12 #12    C3    63   64   64    0     110.982      2.743      0.027      0.039      0.206
 C4   C12 #12    C13   37   64   63    0     118.840      0.874      0.047      0.006      0.059
 C13  C12 #12    C4    63   64   37    0     118.840      0.874      0.027      0.018      0.299
 S1   C13 #13    C10   44   63   37    0     127.641     -6.289      0.019     -0.146      0.500
 C10  C13 #13    S1    37   63   44    0     127.641     -6.289      0.060     -0.285      0.300
 S1   C13 #13    C12   44   63   64    0     110.642      2.162      0.019      0.058      0.581
 C12  C13 #13    S1    64   63   44    0     110.642      2.162      0.027      0.063      0.426
 C10  C13 #13    C12   37   63   64    0     121.717     -1.164      0.060      0.008     -0.045
 C12  C13 #13    C10   64   63   37    0     121.717     -1.164      0.027     -0.039      0.497
 C4   C14 #14    N15   37    1   81    0     108.999      1.959      0.025      0.037      0.300
 N15  C14 #14    C4    81    1   37    0     108.999      1.959      0.028      0.041      0.300
 C4   C14 #14    H141  37    1    5    0     112.514      3.023      0.025      0.055      0.287
 H141 C14 #14    C4     5    1   37    0     112.514      3.023      0.001      0.000      0.074
 C4   C14 #14    H142  37    1    5    0     110.027      0.536      0.025      0.010      0.287
 H142 C14 #14    C4     5    1   37    0     110.027      0.536      0.003      0.000      0.074
 N15  C14 #14    H141  81    1    5    0     107.744     -0.126      0.028     -0.003      0.300
 H141 C14 #14    N15    5    1   81    0     107.744     -0.126      0.001      0.000      0.100
 N15  C14 #14    H142  81    1    5    0     109.780      1.910      0.028      0.040      0.300
 H142 C14 #14    N15    5    1   81    0     109.780      1.910      0.003      0.001      0.100
 H141 C14 #14    H142   5    1    5    0     107.726     -1.110      0.001      0.000      0.115
 H142 C14 #14    H141   5    1    5    0     107.726     -1.110      0.003     -0.001      0.115
 C14  N15 #15    C16    1   81   80    0     124.788     -1.536      0.028     -0.032      0.300
 C16  N15 #15    C14   80   81    1    0     124.788     -1.536      0.009     -0.010      0.300
 C14  N15 #15    C19    1   81   78    0     125.947     -0.588      0.028     -0.012      0.300
 C19  N15 #15    C14   78   81    1    0     125.947     -0.588      0.009     -0.004      0.300
 C16  N15 #15    C19   80   81   78    0     109.261     -1.295      0.009     -0.012      0.419
 C19  N15 #15    C16   78   81   80    0     109.261     -1.295      0.009     -0.010      0.366
 N15  C16 #16    N17   81   80   81    0     106.951     -1.658      0.009     -0.027      0.732
 N17  C16 #16    N15   81   80   81    0     106.951     -1.658      0.002     -0.005      0.732
 N15  C16 #16    H16   81   80    5    0     127.049      1.367      0.009      0.021      0.691
 H16  C16 #16    N15    5   80   81    0     127.049      1.367      0.009     -0.003     -0.101
 N17  C16 #16    H16   81   80    5    0     126.000      0.318      0.002      0.001      0.691
 H16  C16 #16    N17    5   80   81    0     126.000      0.318      0.009     -0.001     -0.101
 C16  N17 #17    C18   80   81   78    0     110.672      0.116      0.002      0.000      0.419
 C18  N17 #17    C16   78   81   80    0     110.672      0.116     -0.007     -0.001      0.366
 C16  N17 #17    H17   80   81   36    0     123.849     -0.938      0.002     -0.002      0.422
 H17  N17 #17    C16   36   81   80    0     123.849     -0.938      0.002      0.000      0.018
 C18  N17 #17    H17   78   81   36    0     125.476      0.818     -0.007     -0.005      0.368
 H17  N17 #17    C18   36   81   78    0     125.476      0.818      0.002      0.000      0.021
 N17  C18 #18    C19   81   78   78    0     106.274      1.144     -0.007     -0.007      0.314
 C19  C18 #18    N17   78   78   81    0     106.274      1.144     -0.008      0.009     -0.398
 N17  C18 #18    H18   81   78    5    0     119.062      9.181     -0.007     -0.042      0.250
 H18  C18 #18    N17    5   78   81    0     119.062      9.181     -0.004     -0.008      0.083
 C19  C18 #18    H18   78   78    5    0     134.664      6.664     -0.008     -0.032      0.250
 H18  C18 #18    C19    5   78   78    0     134.664      6.664     -0.004     -0.019      0.279
 N15  C19 #19    C18   81   78   78    0     106.841      1.711      0.009      0.012      0.314
 C18  C19 #19    N15   78   78   81    0     106.841      1.711     -0.008      0.013     -0.398
 N15  C19 #19    H19   81   78    5    0     119.428      9.547      0.009      0.053      0.250
 H19  C19 #19    N15    5   78   81    0     119.428      9.547     -0.003     -0.006      0.083
 C18  C19 #19    H19   78   78    5    0     133.731      5.731     -0.008     -0.027      0.250
 H19  C19 #19    C18    5   78   78    0     133.731      5.731     -0.003     -0.012      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.3468


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   C3   H2 #20        44 63 64  5         0.278       0.000      0.014
 S1   C2   H2   C3 #3         44 63  5 64        -0.299       0.000      0.014
 C3   C2   H2   S1 #1         64 63  5 44         0.328       0.000      0.014
 C2   C3   C12  H3 #21        63 64 64  5         0.697       0.000      0.006
 C2   C3   H3   C12 #12       63 64  5 64        -0.750       0.000      0.006
 C12  C3   H3   C2 #2         64 64  5 63         0.783       0.000      0.006
 C5   C4   C12  C14 #14       37 37 64  1         1.415       0.002      0.035
 C5   C4   C14  C12 #12       37 37  1 64        -1.400       0.002      0.035
 C12  C4   C14  C5 #5         64 37  1 37         1.477       0.002      0.035
 C4   C5   C11  H5 #22        37 37 37  5        -0.102       0.000      0.015
 C4   C5   H5   C11 #11       37 37  5 37         0.099       0.000      0.015
 C11  C5   H5   C4 #4         37 37  5 37        -0.099       0.000      0.015
 C7   C6   C11  H6 #23        37 37 37  5        -0.257       0.000      0.015
 C7   C6   H6   C11 #11       37 37  5 37         0.251       0.000      0.015
 C11  C6   H6   C7 #7         37 37  5 37        -0.257       0.000      0.015
 C6   C7   C8   H7 #24        37 37 37  5         0.237       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37        -0.238       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37         0.237       0.000      0.015
 C7   C8   C9   H8 #25        37 37 37  5         0.256       0.000      0.015
 C7   C8   H8   C9 #9         37 37  5 37        -0.256       0.000      0.015
 C9   C8   H8   C7 #7         37 37  5 37         0.256       0.000      0.015
 C8   C9   C10  H9 #26        37 37 37  5         0.256       0.000      0.015
 C8   C9   H9   C10 #10       37 37  5 37        -0.250       0.000      0.015
 C10  C9   H9   C8 #8         37 37  5 37         0.258       0.000      0.015
 C9   C10  C11  C13 #13       37 37 37 63         0.064       0.000      0.035
 C9   C10  C13  C11 #11       37 37 63 37        -0.066       0.000      0.035
 C11  C10  C13  C9 #9         37 37 63 37         0.064       0.000      0.035
 C5   C11  C6   C10 #10       37 37 37 37         0.105       0.000      0.035
 C5   C11  C10  C6 #6         37 37 37 37        -0.103       0.000      0.035
 C6   C11  C10  C5 #5         37 37 37 37         0.103       0.000      0.035
 C3   C12  C4   C13 #13       64 64 37 63         0.234       0.000     -0.011
 C3   C12  C13  C4 #4         64 64 63 37        -0.191       0.000     -0.011
 C4   C12  C13  C3 #3         37 64 63 64         0.204       0.000     -0.011
 S1   C13  C10  C12 #12       44 63 37 64        -0.206       0.000      0.050
 S1   C13  C12  C10 #10       44 63 64 37         0.174       0.000      0.050
 C10  C13  C12  S1 #1         37 63 64 44        -0.191       0.000      0.050
 C14  N15  C16  C19 #19        1 81 80 78        -0.655       0.000      0.025
 C14  N15  C19  C16 #16        1 81 78 80         0.665       0.000      0.025
 C16  N15  C19  C14 #14       80 81 78  1        -0.570       0.000      0.025
 N15  C16  N17  H16 #29       81 80 81  5        -0.121       0.000      0.057
 N15  C16  H16  N17 #17       81 80  5 81         0.145       0.000      0.057
 N17  C16  H16  N15 #15       81 80  5 81        -0.143       0.000      0.057
 C16  N17  C18  H17 #30       80 81 78 36        -0.449       0.000      0.016
 C16  N17  H17  C18 #18       80 81 36 78         0.506       0.000      0.016
 C18  N17  H17  C16 #16       78 81 36 80        -0.516       0.000      0.016
 N17  C18  C19  H18 #31       81 78 78  5         0.000       0.000      0.046
 N17  C18  H18  C19 #19       81 78  5 78        -0.060       0.000      0.046
 C19  C18  H18  N17 #17       78 78  5 81         0.073       0.000      0.046
 N15  C19  C18  H19 #32       81 78 78  5         0.127       0.000      0.046
 N15  C19  H19  C18 #18       81 78  5 78        -0.139       0.000      0.046
 C18  C19  H19  N15 #15       78 78  5 81         0.168       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0065


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      C3 #3      C12      44  63  64  64     0      -0.227     0.000   0.000   7.000   0.000
 S1   C2 #2      C3 #3      H3       44  63  64   5     0    -179.410     0.001   0.000   7.000   0.000
 S1   C13 #13    C10 #10    C9       44  63  37  37     0      -0.295     0.000   0.000   7.000   0.000
 S1   C13 #13    C10 #10    C11      44  63  37  37     0     179.780     0.000   0.000   7.000   0.000
 S1   C13 #13    C12 #12    C3       44  63  64  64     0       0.449     0.000   0.000   7.000   0.000
 S1   C13 #13    C12 #12    C4       44  63  64  37     0    -179.333     0.001   0.000   7.000   0.000
 C2   S1 #1      C13 #13    C10      63  44  63  37     0     179.720     0.000   0.000   7.000   0.000
 C2   S1 #1      C13 #13    C12      63  44  63  64     0      -0.500     0.001   0.000   7.000   0.000
 C2   C3 #3      C12 #12    C4       63  64  64  37     0     179.599     0.000   0.000   7.000   0.000
 C2   C3 #3      C12 #12    C13      63  64  64  63     0      -0.151     0.000   0.000   7.000   0.000
 C3   C2 #2      S1 #1      C13      64  63  44  63     0       0.416     0.000   0.000   7.000   0.000
 C3   C12 #12    C4 #4      C5       64  64  37  37     0     179.589     0.000   0.000   7.000   0.000
 C3   C12 #12    C4 #4      C14      64  64  37   1     0      -2.100     0.009   0.000   7.000   0.000
 C3   C12 #12    C13 #13    C10      64  64  63  37     0    -179.755     0.000   0.000   7.000   0.000
 C4   C5 #5      C11 #11    C6       37  37  37  37     0     179.942     0.000   0.000   7.000   0.000
 C4   C5 #5      C11 #11    C10      37  37  37  37     0       0.063     0.000   0.000   7.000   0.000
 C4   C12 #12    C3 #3      H3       37  64  64   5     0      -1.255     0.003   0.000   7.000   0.000
 C4   C12 #12    C13 #13    C10      37  64  63  37     0       0.463     0.000   0.000   7.000   0.000
 C4   C14 #14    N15 #15    C16      37   1  81  80     0      49.876     0.000   0.000   0.000   0.000
 C4   C14 #14    N15 #15    C19      37   1  81  78     0    -130.934     0.000   0.000   0.000   0.000
 C5   C4 #4      C12 #12    C13      37  37  64  63     0      -0.677     0.001   0.000   7.000   0.000
 C5   C4 #4      C14 #14    N15      37  37   1  81     0      69.905     0.013   0.000   0.000   0.200
 C5   C4 #4      C14 #14    H141     37  37   1   5     0    -170.647     0.012   0.000  -0.420   0.391
 C5   C4 #4      C14 #14    H142     37  37   1   5     0     -50.522    -0.227   0.000  -0.420   0.391
 C5   C11 #11    C6 #6      C7       37  37  37  37     0    -179.790     0.000   0.000   7.000   0.000
 C5   C11 #11    C6 #6      H6       37  37  37   5     0       0.509     0.001   0.000   7.000   0.000
 C5   C11 #11    C10 #10    C9       37  37  37  37     0     179.785     0.000   0.000   7.000   0.000
 C5   C11 #11    C10 #10    C13      37  37  37  63     0      -0.288     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0      -0.046     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8       37  37  37   5     0    -179.750     0.000   0.000   7.000   0.000
 C6   C11 #11    C5 #5      H5       37  37  37   5     0       0.059     0.000   0.000   7.000   0.000
 C6   C11 #11    C10 #10    C9       37  37  37  37     0      -0.097     0.000   0.000   7.000   0.000
 C6   C11 #11    C10 #10    C13      37  37  37  63     0     179.831     0.000   0.000   7.000   0.000
 C7   C6 #6      C11 #11    C10      37  37  37  37     0       0.090     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       0.038     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H9       37  37  37   5     0    -179.672     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      C11      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H6       37  37  37   5     0     179.690     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C11      37  37  37  37     0       0.034     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C13      37  37  37  63     0    -179.890     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H7       37  37  37   5     0     179.680     0.000   0.000   7.000   0.000
 C9   C10 #10    C13 #13    C12      37  37  63  64     0     179.947     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H8       37  37  37   5     0     179.742     0.000   0.000   7.000   0.000
 C10  C11 #11    C5 #5      H5       37  37  37   5     0    -179.820     0.000   0.000   7.000   0.000
 C10  C11 #11    C6 #6      H6       37  37  37   5     0    -179.611     0.000   0.000   7.000   0.000
 C11  C5 #5      C4 #4      C12      37  37  37  64     0       0.428     0.000   0.000   7.000   0.000
 C11  C5 #5      C4 #4      C14      37  37  37   1     0    -177.971     0.009   0.000   7.000   0.000
 C11  C6 #6      C7 #7      H7       37  37  37   5     0    -179.744     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H9       37  37  37   5     0     179.734     0.000   0.000   7.000   0.000
 C11  C10 #10    C13 #13    C12      37  37  63  64     0       0.022     0.000   0.000   7.000   0.000
 C12  C3 #3      C2 #2      H2       64  64  63   5     0     179.420     0.001   0.000   7.000   0.000
 C12  C4 #4      C5 #5      H5       64  37  37   5     0    -179.689     0.000   0.000   7.000   0.000
 C12  C4 #4      C14 #14    N15      64  37   1  81     0    -108.423     0.182   0.000   0.000   0.200
 C12  C4 #4      C14 #14    H141     64  37   1   5     0      11.024     0.184   0.000   0.000   0.200
 C12  C4 #4      C14 #14    H142     64  37   1   5     0     131.149     0.183   0.000   0.000   0.200
 C13  S1 #1      C2 #2      H2       63  44  63   5     0    -179.261     0.001   0.000   7.000   0.000
 C13  C10 #10    C9 #9      H9       63  37  37   5     0      -0.190     0.000   0.000   7.000   0.000
 C13  C12 #12    C3 #3      H3       63  64  64   5     0     178.995     0.002   0.000   7.000   0.000
 C13  C12 #12    C4 #4      C14      63  64  37   1     0     177.634     0.012   0.000   7.000   0.000
 C14  C4 #4      C5 #5      H5        1  37  37   5     0       1.912     0.008   0.000   7.000   0.000
 C14  N15 #15    C16 #16    N17       1  81  80  81     0     179.617     0.000   0.000   4.000   0.000
 C14  N15 #15    C16 #16    H16       1  81  80   5     0      -0.534     0.000   0.000   4.000   0.000
 C14  N15 #15    C19 #19    C18       1  81  78  78     0    -179.698     0.000   0.000   4.000   0.000
 C14  N15 #15    C19 #19    H19       1  81  78   5     0       0.447     0.000   0.000   4.000   0.000
 N15  C16 #16    N17 #17    C18      81  80  81  78     0      -0.104     0.000   0.000   4.000   0.000
 N15  C16 #16    N17 #17    H17      81  80  81  36     0     179.355     0.001   0.000   4.000   0.000
 N15  C19 #19    C18 #18    N17      81  78  78  81     0       0.325     0.000   0.000   7.000   0.000
 N15  C19 #19    C18 #18    H18      81  78  78   5     0    -179.751     0.000   0.000   7.000   0.000
 C16  N15 #15    C14 #14    H141     80  81   1   5     0     -72.493     0.000   0.000   0.000   0.000
 C16  N15 #15    C14 #14    H142     80  81   1   5     0     170.455     0.000   0.000   0.000   0.000
 C16  N15 #15    C19 #19    C18      80  81  78  78     0      -0.402     0.000   0.000   4.000   0.000
 C16  N15 #15    C19 #19    H19      80  81  78   5     0     179.743     0.000   0.000   4.000   0.000
 C16  N17 #17    C18 #18    C19      80  81  78  78     0      -0.144     0.000   0.000   4.000   0.000
 C16  N17 #17    C18 #18    H18      80  81  78   5     0     179.918     0.000   0.000   4.000   0.000
 N17  C16 #16    N15 #15    C19      81  80  81  78     0       0.312     0.000   0.000   4.000   0.000
 N17  C18 #18    C19 #19    H19      81  78  78   5     0    -179.850     0.000   0.000   7.000   0.000
 C18  N17 #17    C16 #16    H16      78  81  80   5     0    -179.955     0.000   0.000   4.000   0.000
 C19  N15 #15    C14 #14    H141     78  81   1   5     0     106.697     0.000   0.000   0.000   0.000
 C19  N15 #15    C14 #14    H142     78  81   1   5     0     -10.354     0.000   0.000   0.000   0.000
 C19  N15 #15    C16 #16    H16      78  81  80   5     0    -179.840     0.000   0.000   4.000   0.000
 C19  C18 #18    N17 #17    H17      78  78  81  36     0    -179.593     0.000   0.000   4.000   0.000
 H2   C2 #2      C3 #3      H3        5  63  64   5     0       0.237     0.000   0.000   7.000   0.000
 H6   C6 #6      C7 #7      H7        5  37  37   5     0      -0.036     0.000   0.000   7.000   0.000
 H7   C7 #7      C8 #8      H8        5  37  37   5     0      -0.024     0.000   0.000   7.000   0.000
 H8   C8 #8      C9 #9      H9        5  37  37   5     0       0.033     0.000   0.000   7.000   0.000
 H16  C16 #16    N17 #17    H17       5  80  81  36     0      -0.495     0.000   0.000   4.000   0.000
 H17  N17 #17    C18 #18    H18      36  81  78   5     0       0.469     0.000   0.000   4.000   0.000
 H18  C18 #18    C19 #19    H19       5  78  78   5     0       0.074     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.4055


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    54.944    30.812    66.243   -35.431    23.784     0.348

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      S1 #1       3.945   -0.081    0.378   -0.459    0.716  4.286  0.134 
 C4 #4      C2 #2       3.739   -0.004    0.282   -0.286    1.038  4.193  0.068 
 C5 #5      S1 #1       4.513   -0.122    0.069   -0.191    0.873  4.286  0.134 
 C5 #5      C2 #2       4.769   -0.046    0.013   -0.058    1.137  4.193  0.068 
 C5 #5      C3 #3       3.836   -0.036    0.206   -0.242    1.442  4.193  0.068 
 C6 #6      C4 #4       3.739   -0.004    0.282   -0.286    1.415  4.193  0.068 
 C7 #7      C5 #5       3.712    0.007    0.307   -0.300    1.489  4.193  0.068 
 C8 #8      S1 #1       4.644   -0.111    0.047   -0.158    0.849  4.286  0.134 
 C8 #8      C5 #5       4.207   -0.068    0.065   -0.133    1.755  4.193  0.068 
 C9 #9      S1 #1       3.250    1.798    3.404   -1.606    0.906  4.286  0.134 
 C9 #9      C2 #2       4.708   -0.048    0.015   -0.063    1.152  4.193  0.068 
 C9 #9      C3 #3       4.832   -0.043    0.011   -0.053    1.530  4.193  0.068 
 C9 #9      C4 #4       4.258   -0.067    0.056   -0.123    1.659  4.193  0.068 
 C9 #9      C5 #5       3.711    0.008    0.308   -0.300    1.490  4.193  0.068 
 C9 #9      C6 #6       2.788    4.054    5.934   -1.881    1.975  4.193  0.068 
 C10 #10    C2 #2       3.911   -0.051    0.163   -0.214    0.000  4.193  0.068 
 C10 #10    C3 #3       3.706    0.011    0.314   -0.303    0.000  4.193  0.068 
 C10 #10    C4 #4       2.845    3.320    4.974   -1.654    0.000  4.193  0.068 
 C10 #10    C7 #7       2.810    3.759    5.549   -1.790    0.000  4.193  0.068 
 C11 #11    S1 #1       4.106   -0.124    0.230   -0.354    0.000  4.286  0.134 
 C11 #11    C3 #3       4.275   -0.067    0.053   -0.120    0.000  4.193  0.068 
 C11 #11    C8 #8       2.813    3.716    5.494   -1.777    0.000  4.193  0.068 
 C12 #12    C6 #6       4.250   -0.067    0.057   -0.124    0.000  4.193  0.068 
 C12 #12    C9 #9       3.776   -0.018    0.250   -0.268    0.000  4.193  0.068 
 C12 #12    C11 #11     2.845    3.317    4.970   -1.653    0.000  4.193  0.068 
 C13 #13    C5 #5       2.788    4.054    5.935   -1.881   -0.527  4.193  0.068 
 C13 #13    C6 #6       3.729    0.000    0.291   -0.291   -0.395  4.193  0.068 
 C13 #13    C7 #7       4.242   -0.067    0.058   -0.126   -0.464  4.193  0.068 
 C13 #13    C8 #8       3.762   -0.013    0.262   -0.275   -0.392  4.193  0.068 
 C14 #14    C2 #2       4.531   -0.050    0.017   -0.066   -5.243  4.075  0.067 
 C14 #14    C3 #3       3.187    0.573    1.228   -0.655   -7.589  4.075  0.067 
 C14 #14    C10 #10     4.354   -0.058    0.028   -0.086    0.000  4.075  0.067 
 C14 #14    C11 #11     3.809   -0.051    0.156   -0.207    0.000  4.075  0.067 
 C14 #14    C13 #13     3.847   -0.056    0.137   -0.194    1.681  4.075  0.067 
 N15 #15    C3 #3       4.059   -0.063    0.049   -0.112    9.262  3.975  0.064 
 N15 #15    C5 #5       3.052    0.726    1.438   -0.712    9.200  3.975  0.064 
 N15 #15    C11 #11     4.321   -0.053    0.022   -0.074    0.000  3.975  0.064 
 N15 #15    C12 #12     3.473    0.031    0.340   -0.309    0.000  3.975  0.064 
 C16 #16    C3 #3       4.058   -0.066    0.065   -0.131   -7.881  4.055  0.066 
 C16 #16    C4 #4       2.944    1.545    2.593   -1.047   -7.760  4.055  0.066 
 C16 #16    C5 #5       3.563    0.021    0.327   -0.306   -8.961  4.055  0.066 
 C16 #16    C11 #11     4.569   -0.046    0.014   -0.060    0.000  4.055  0.066 
 C16 #16    C12 #12     3.605    0.001    0.285   -0.284    0.000  4.055  0.066 
 C16 #16    C13 #13     4.587   -0.046    0.013   -0.059    1.862  4.055  0.066 
 N17 #17    C4 #4       4.154   -0.060    0.036   -0.096    7.934  3.975  0.064 
 N17 #17    C5 #5       4.527   -0.043    0.012   -0.055    7.617  3.975  0.064 
 N17 #17    C14 #14     3.576   -0.053    0.156   -0.210  -31.615  3.819  0.068 
 C18 #18    C4 #4       4.509   -0.058    0.026   -0.084   -2.091  4.193  0.068 
 C18 #18    C5 #5       4.739   -0.047    0.014   -0.061   -2.080  4.193  0.068 
 C18 #18    C14 #14     3.639   -0.006    0.272   -0.278    8.877  4.075  0.067 
 C19 #19    C4 #4       3.622    0.059    0.411   -0.351   -1.946  4.193  0.068 
 C19 #19    C5 #5       3.921   -0.052    0.158   -0.210   -2.509  4.193  0.068 
 C19 #19    C12 #12     4.809   -0.044    0.011   -0.055    0.000  4.193  0.068 
 H2 #20     C12 #12     3.401   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H2 #20     C13 #13     3.546   -0.019    0.057   -0.076    0.416  3.793  0.025 
 H3 #21     S1 #1       3.582   -0.021    0.141   -0.163   -0.823  3.929  0.044 
 H3 #21     C4 #4       2.995    0.182    0.409   -0.227   -1.760  3.793  0.025 
 H3 #21     C13 #13     3.381   -0.001    0.103   -0.104    0.436  3.793  0.025 
 H3 #21     C14 #14     3.042    0.052    0.219   -0.168   10.592  3.599  0.028 
 H3 #21     H2 #20      2.603    0.008    0.110   -0.102    2.113  2.970  0.022 
 H5 #22     C6 #6       2.654    0.872    1.365   -0.493   -2.072  3.793  0.025 
 H5 #22     C7 #7       4.046   -0.022    0.011   -0.032   -1.824  3.793  0.025 
 H5 #22     C10 #10     3.408   -0.006    0.093   -0.099    0.000  3.793  0.025 
 H5 #22     C12 #12     3.432   -0.009    0.086   -0.094    0.000  3.793  0.025 
 H5 #22     C13 #13     3.879   -0.024    0.018   -0.042    0.507  3.793  0.025 
 H5 #22     C14 #14     2.676    0.488    0.870   -0.382    9.009  3.599  0.028 
 H5 #22     N15 #15     2.975    0.017    0.177   -0.159  -12.582  3.409  0.033 
 H5 #22     C16 #16     3.695   -0.027    0.018   -0.045    8.645  3.563  0.029 
 H5 #22     C19 #19     3.462   -0.012    0.077   -0.089    2.837  3.793  0.025 
 H6 #23     C5 #5       2.693    0.745    1.194   -0.450   -2.043  3.793  0.025 
 H6 #23     C8 #8       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H6 #23     C9 #9       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H6 #23     C10 #10     3.424   -0.008    0.088   -0.096    0.000  3.793  0.025 
 H6 #23     H5 #22      2.448    0.073    0.224   -0.152    2.991  2.970  0.022 
 H7 #24     C9 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H7 #24     C10 #10     3.898   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H7 #24     C11 #11     3.419   -0.007    0.090   -0.097    0.000  3.793  0.025 
 H7 #24     H6 #23      2.458    0.067    0.215   -0.148    2.235  2.970  0.022 
 H8 #25     C6 #6       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #25     C10 #10     3.424   -0.008    0.088   -0.096    0.000  3.793  0.025 
 H8 #25     C11 #11     3.901   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H8 #25     H7 #24      2.477    0.056    0.196   -0.140    2.218  2.970  0.022 
 H9 #26     S1 #1       2.872    0.959    1.635   -0.676   -1.364  3.929  0.044 
 H9 #26     C6 #6       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H9 #26     C7 #7       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H9 #26     C11 #11     3.433   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H9 #26     C13 #13     2.756    0.569    0.956   -0.387    0.533  3.793  0.025 
 H9 #26     H8 #25      2.450    0.071    0.222   -0.151    2.241  2.970  0.022 
 H141 #27   C3 #3       2.792    0.486    0.842   -0.357    0.000  3.793  0.025 
 H141 #27   C5 #5       3.432   -0.009    0.086   -0.094    0.000  3.793  0.025 
 H141 #27   C12 #12     2.723    0.656    1.074   -0.419    0.000  3.793  0.025 
 H141 #27   C16 #16     2.865    0.156    0.393   -0.237    0.000  3.563  0.029 
 H141 #27   C19 #19     3.143    0.074    0.241   -0.167    0.000  3.793  0.025 
 H141 #27   H3 #21      2.309    0.202    0.423   -0.220    0.000  2.970  0.022 
 H142 #28   C3 #3       4.024   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H142 #28   C5 #5       2.733    0.627    1.036   -0.409    0.000  3.793  0.025 
 H142 #28   C12 #12     3.348    0.005    0.115   -0.111    0.000  3.793  0.025 
 H142 #28   C16 #16     3.364   -0.024    0.059   -0.084    0.000  3.563  0.029 
 H142 #28   C18 #18     3.965   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H142 #28   C19 #19     2.664    0.838    1.319   -0.481    0.000  3.793  0.025 
 H142 #28   H5 #22      2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H16 #29    C3 #3       3.412   -0.006    0.092   -0.098   -2.158  3.793  0.025 
 H16 #29    C4 #4       2.891    0.308    0.594   -0.286   -2.431  3.793  0.025 
 H16 #29    C5 #5       3.651   -0.023    0.040   -0.063   -2.019  3.793  0.025 
 H16 #29    C12 #12     3.111    0.092    0.270   -0.178    0.000  3.793  0.025 
 H16 #29    C13 #13     3.973   -0.023    0.013   -0.036    0.495  3.793  0.025 
 H16 #29    C14 #14     2.856    0.192    0.444   -0.252    8.454  3.599  0.028 
 H16 #29    C18 #18     3.275    0.022    0.150   -0.128    2.247  3.793  0.025 
 H16 #29    C19 #19     3.282    0.020    0.146   -0.126    2.242  3.793  0.025 
 H16 #29    H141 #27    3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H17 #30    N15 #15     3.132   -0.036    0.038   -0.074  -26.911  3.146  0.036 
 H17 #30    C19 #19     3.177   -0.024    0.075   -0.098    6.947  3.403  0.031 
 H17 #30    H16 #29     2.541   -0.010    0.069   -0.078    6.488  2.792  0.021 
 H18 #31    N15 #15     3.281   -0.031    0.053   -0.084   -8.567  3.409  0.033 
 H18 #31    C16 #16     3.226   -0.010    0.099   -0.110    7.412  3.563  0.029 
 H18 #31    H17 #30     2.489   -0.001    0.088   -0.089    6.620  2.792  0.021 
 H19 #32    C4 #4       3.976   -0.023    0.013   -0.036   -1.775  3.793  0.025 
 H19 #32    C14 #14     2.792    0.272    0.563   -0.291    8.642  3.599  0.028 
 H19 #32    C16 #16     3.233   -0.011    0.097   -0.109    7.397  3.563  0.029 
 H19 #32    N17 #17     3.260   -0.030    0.058   -0.088   -7.901  3.409  0.033 
 H19 #32    H142 #28    2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H19 #32    H18 #31     2.867   -0.021    0.034   -0.054    1.921  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DICPUA

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          11
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        64    C2 #2        64    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 N1 #9        82    N2 #10       65    O1 #11       59    O2 #12       32
 H2 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5B    C2 #2       C5B    C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 N1 #9       N5AX   N2 #10      N5A    O1 #11      OFUR   O2 #12      OXN 
 H2 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.136    C2 #2      0.139    C3 #3      0.054    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 N1 #9      0.953    N2 #10    -0.410    O1 #11    -0.117    O2 #12    -0.633
 H2 #13     0.150    H4 #14     0.150    H5 #15     0.150    H6 #16     0.150
 H7 #17     0.150    H8 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N1 #9      0.000    N2 #10     0.000    O1 #11     0.000    O2 #12     0.000
 H2 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.00857
 
 Bond Stretching          1.53736
 Angle Bending            2.82729
 Out-of-Plane Bending     0.00381
 Stretch-Bend             0.19991
 Bond Torsion
     Rotatable Bonds      1.90647
     Ring Bonds           0.01727
     Total Torsion        1.92374
 Nonbonded
     vdW Repulsion       32.91666
     vdW Attraction     -16.10988
     Net vdW             16.80678
 Electrostatic           15.70968
 
     RMS gradient =  2.85E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         64   64     0      1.412    1.418   -0.006     0.012     4.313
 C1 #1      C3 #3         64   37     1      1.452    1.432    0.020     0.148     5.265
 C1 #1      N1 #9         64   82     0      1.344    1.346   -0.002     0.002     6.794
 C2 #2      N2 #10        64   65     0      1.332    1.335   -0.003     0.007     8.258
 C2 #2      H2 #13        64    5     0      1.082    1.080    0.002     0.001     5.506
 C3 #3      C4 #4         37   37     0      1.402    1.374    0.028     0.291     5.573
 C3 #3      C8 #8         37   37     0      1.404    1.374    0.030     0.329     5.573
 C4 #4      C5 #5         37   37     0      1.398    1.374    0.024     0.219     5.573
 C4 #4      H4 #14        37    5     0      1.089    1.084    0.005     0.008     5.306
 C5 #5      C6 #6         37   37     0      1.392    1.374    0.018     0.129     5.573
 C5 #5      H5 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #6      C7 #7         37   37     0      1.392    1.374    0.018     0.126     5.573
 C6 #6      H6 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #7      C8 #8         37   37     0      1.398    1.374    0.024     0.216     5.573
 C7 #7      H7 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #8      H8 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 N1 #9      O1 #11        82   59     0      1.439    1.431    0.008     0.019     3.855
 N1 #9      O2 #12        82   32     0      1.253    1.252    0.001     0.001     8.594
 N2 #10     O1 #11        65   59     0      1.393    1.388    0.005     0.009     4.756

      TOTAL BOND STRAIN ENERGY =     1.5374


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    64   64   37    1     130.432    128.673      1.759      0.052      0.772
 C2   C1 #1      N1    64   64   82    0     105.561    108.553     -2.992      0.242      1.210
 C3   C1 #1      N1    37   64   82    1     124.003    119.086      4.917      0.512      1.000
 C1   C2 #2      N2    64   64   65    0     112.825    113.570     -0.745      0.011      0.916
 C1   C2 #2      H2    64   64    5    0     128.848    127.405      1.443      0.025      0.546
 N2   C2 #2      H2    65   64    5    0     118.326    118.412     -0.086      0.000      0.664
 C1   C3 #3      C4    64   37   37    1     121.723    118.973      2.750      0.148      0.912
 C1   C3 #3      C8    64   37   37    1     119.718    118.973      0.745      0.011      0.912
 C4   C3 #3      C8    37   37   37    0     118.551    119.977     -1.426      0.030      0.669
 C3   C4 #4      C5    37   37   37    0     120.639    119.977      0.662      0.006      0.669
 C3   C4 #4      H4    37   37    5    0     121.476    120.571      0.905      0.010      0.563
 C5   C4 #4      H4    37   37    5    0     117.885    120.571     -2.686      0.091      0.563
 C4   C5 #5      C6    37   37   37    0     120.193    119.977      0.216      0.001      0.669
 C4   C5 #5      H5    37   37    5    0     119.823    120.571     -0.748      0.007      0.563
 C6   C5 #5      H5    37   37    5    0     119.984    120.571     -0.587      0.004      0.563
 C5   C6 #6      C7    37   37   37    0     119.816    119.977     -0.161      0.000      0.669
 C5   C6 #6      H6    37   37    5    0     120.048    120.571     -0.523      0.003      0.563
 C7   C6 #6      H6    37   37    5    0     120.137    120.571     -0.434      0.002      0.563
 C6   C7 #7      C8    37   37   37    0     120.088    119.977      0.111      0.000      0.669
 C6   C7 #7      H7    37   37    5    0     119.896    120.571     -0.675      0.006      0.563
 C8   C7 #7      H7    37   37    5    0     120.016    120.571     -0.555      0.004      0.563
 C3   C8 #8      C7    37   37   37    0     120.713    119.977      0.736      0.008      0.669
 C3   C8 #8      H8    37   37    5    0     121.195    120.571      0.624      0.005      0.563
 C7   C8 #8      H8    37   37    5    0     118.086    120.571     -2.485      0.078      0.563
 C1   N1 #9      O1    64   82   59    0     108.129    105.660      2.469      0.205      1.563
 C1   N1 #9      O2    64   82   32    0     135.953    131.706      4.247      0.413      1.075
 O1   N1 #9      O2    59   82   32    0     115.914    114.660      1.254      0.057      1.666
 C2   N2 #10     O1    64   65   59    0     105.610    103.452      2.158      0.180      1.788
 N1   O1 #11     N2    82   59   65    0     107.874    103.624      4.250      0.716      1.864

     TOTAL ANGLE STRAIN ENERGY =     2.8273


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    64   64   37    1     130.432      1.759     -0.006     -0.008      0.300
 C3   C1 #1      C2    37   64   64    1     130.432      1.759      0.020      0.027      0.300
 C2   C1 #1      N1    64   64   82    0     105.561     -2.992     -0.006      0.014      0.300
 N1   C1 #1      C2    82   64   64    0     105.561     -2.992     -0.002      0.004      0.300
 C3   C1 #1      N1    37   64   82    1     124.003      4.917      0.020      0.075      0.300
 N1   C1 #1      C3    82   64   37    1     124.003      4.917     -0.002     -0.007      0.300
 C1   C2 #2      N2    64   64   65    0     112.825     -0.745     -0.006      0.001      0.079
 N2   C2 #2      C1    65   64   64    0     112.825     -0.745     -0.003      0.003      0.403
 C1   C2 #2      H2    64   64    5    0     128.848      1.443     -0.006     -0.008      0.369
 H2   C2 #2      C1     5   64   64    0     128.848      1.443      0.002      0.001      0.085
 N2   C2 #2      H2    65   64    5    0     118.326     -0.086     -0.003      0.000      0.436
 H2   C2 #2      N2     5   64   65    0     118.326     -0.086      0.002      0.000      0.051
 C1   C3 #3      C4    64   37   37    2     121.723      2.750      0.020      0.042      0.300
 C4   C3 #3      C1    37   37   64    2     121.723      2.750      0.028      0.057      0.300
 C1   C3 #3      C8    64   37   37    2     119.718      0.745      0.020      0.011      0.300
 C8   C3 #3      C1    37   37   64    2     119.718      0.745      0.030      0.017      0.300
 C4   C3 #3      C8    37   37   37    0     118.551     -1.426      0.028      0.041     -0.411
 C8   C3 #3      C4    37   37   37    0     118.551     -1.426      0.030      0.043     -0.411
 C3   C4 #4      C5    37   37   37    0     120.639      0.662      0.028     -0.019     -0.411
 C5   C4 #4      C3    37   37   37    0     120.639      0.662      0.024     -0.016     -0.411
 C3   C4 #4      H4    37   37    5    0     121.476      0.905      0.028      0.016      0.250
 H4   C4 #4      C3     5   37   37    0     121.476      0.905      0.005      0.003      0.279
 C5   C4 #4      H4    37   37    5    0     117.885     -2.686      0.024     -0.040      0.250
 H4   C4 #4      C5     5   37   37    0     117.885     -2.686      0.005     -0.009      0.279
 C4   C5 #5      C6    37   37   37    0     120.193      0.216      0.024     -0.005     -0.411
 C6   C5 #5      C4    37   37   37    0     120.193      0.216      0.018     -0.004     -0.411
 C4   C5 #5      H5    37   37    5    0     119.823     -0.748      0.024     -0.011      0.250
 H5   C5 #5      C4     5   37   37    0     119.823     -0.748      0.004     -0.002      0.279
 C6   C5 #5      H5    37   37    5    0     119.984     -0.587      0.018     -0.007      0.250
 H5   C5 #5      C6     5   37   37    0     119.984     -0.587      0.004     -0.001      0.279
 C5   C6 #6      C7    37   37   37    0     119.816     -0.161      0.018      0.003     -0.411
 C7   C6 #6      C5    37   37   37    0     119.816     -0.161      0.018      0.003     -0.411
 C5   C6 #6      H6    37   37    5    0     120.048     -0.523      0.018     -0.006      0.250
 H6   C6 #6      C5     5   37   37    0     120.048     -0.523      0.003     -0.001      0.279
 C7   C6 #6      H6    37   37    5    0     120.137     -0.434      0.018     -0.005      0.250
 H6   C6 #6      C7     5   37   37    0     120.137     -0.434      0.003     -0.001      0.279
 C6   C7 #7      C8    37   37   37    0     120.088      0.111      0.018     -0.002     -0.411
 C8   C7 #7      C6    37   37   37    0     120.088      0.111      0.024     -0.003     -0.411
 C6   C7 #7      H7    37   37    5    0     119.896     -0.675      0.018     -0.008      0.250
 H7   C7 #7      C6     5   37   37    0     119.896     -0.675      0.003     -0.002      0.279
 C8   C7 #7      H7    37   37    5    0     120.016     -0.555      0.024     -0.008      0.250
 H7   C7 #7      C8     5   37   37    0     120.016     -0.555      0.003     -0.001      0.279
 C3   C8 #8      C7    37   37   37    0     120.713      0.736      0.030     -0.022     -0.411
 C7   C8 #8      C3    37   37   37    0     120.713      0.736      0.024     -0.018     -0.411
 C3   C8 #8      H8    37   37    5    0     121.195      0.624      0.030      0.012      0.250
 H8   C8 #8      C3     5   37   37    0     121.195      0.624      0.004      0.002      0.279
 C7   C8 #8      H8    37   37    5    0     118.086     -2.485      0.024     -0.037      0.250
 H8   C8 #8      C7     5   37   37    0     118.086     -2.485      0.004     -0.006      0.279
 C1   N1 #9      O1    64   82   59    0     108.129      2.469     -0.002     -0.003      0.300
 O1   N1 #9      C1    59   82   64    0     108.129      2.469      0.008      0.015      0.300
 C1   N1 #9      O2    64   82   32    0     135.953      4.247     -0.002     -0.006      0.300
 O2   N1 #9      C1    32   82   64    0     135.953      4.247      0.001      0.005      0.300
 O1   N1 #9      O2    59   82   32    0     115.914      1.254      0.008      0.008      0.300
 O2   N1 #9      O1    32   82   59    0     115.914      1.254      0.001      0.001      0.300
 C2   N2 #10     O1    64   65   59    0     105.610      2.158     -0.003     -0.011      0.594
 O1   N2 #10     C2    59   65   64    0     105.610      2.158      0.005      0.033      1.177
 N1   O1 #11     N2    82   59   65    0     107.874      4.250      0.008      0.027      0.300
 N2   O1 #11     N1    65   59   82    0     107.874      4.250      0.005      0.017      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1999


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   N1 #9         64 64 37 82        -0.703       0.000      0.040
 C2   C1   N1   C3 #3         64 64 82 37         0.555       0.000      0.040
 C3   C1   N1   C2 #2         37 64 82 64        -0.645       0.000      0.040
 C1   C2   N2   H2 #13        64 64 65  5         0.281       0.000      0.052
 C1   C2   H2   N2 #10        64 64  5 65        -0.332       0.000      0.052
 N2   C2   H2   C1 #1         65 64  5 64         0.294       0.000      0.052
 C1   C3   C4   C8 #8         64 37 37 37        -0.909       0.001      0.035
 C1   C3   C8   C4 #4         64 37 37 37         0.890       0.001      0.035
 C4   C3   C8   C1 #1         37 37 37 64        -0.880       0.001      0.035
 C3   C4   C5   H4 #14        37 37 37  5         0.226       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37        -0.228       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.220       0.000      0.015
 C4   C5   C6   H5 #15        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #16        37 37 37  5        -0.094       0.000      0.015
 C5   C6   H6   C7 #7         37 37  5 37         0.095       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37        -0.095       0.000      0.015
 C6   C7   C8   H7 #17        37 37 37  5        -0.180       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.180       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37        -0.180       0.000      0.015
 C3   C8   C7   H8 #18        37 37 37  5         0.720       0.000      0.015
 C3   C8   H8   C7 #7         37 37  5 37        -0.724       0.000      0.015
 C7   C8   H8   C3 #3         37 37  5 37         0.702       0.000      0.015
 C1   N1   O1   O2 #12        64 82 59 32         0.473       0.000      0.000
 C1   N1   O2   O1 #11        64 82 32 59        -0.647       0.000      0.000
 O1   N1   O2   C1 #1         59 82 32 64         0.500       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0038


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      N2 #10     O1       64  64  65  59     0       0.090     0.000   0.000   7.000   0.000
 C1   C3 #3      C4 #4      C5       64  37  37  37     0     179.294     0.001   0.000   7.000   0.000
 C1   C3 #3      C4 #4      H4       64  37  37   5     0      -0.441     0.000   0.000   7.000   0.000
 C1   C3 #3      C8 #8      C7       64  37  37  37     0    -179.315     0.001   0.000   7.000   0.000
 C1   C3 #3      C8 #8      H8       64  37  37   5     0       1.527     0.005   0.000   7.000   0.000
 C1   N1 #9      O1 #11     N2       64  82  59  65     0      -0.032     0.000   0.000   3.600   0.000
 C2   C1 #1      C3 #3      C4       64  64  37  37     1    -148.936     0.479   0.000   1.800   0.000
 C2   C1 #1      C3 #3      C8       64  64  37  37     1      30.018     0.450   0.000   1.800   0.000
 C2   C1 #1      N1 #9      O1       64  64  82  59     0       0.082     0.000   0.000   6.000   0.000
 C2   C1 #1      N1 #9      O2       64  64  82  32     0    -179.238     0.001   0.000   6.000   0.000
 C2   N2 #10     O1 #11     N1       64  65  59  82     0      -0.035     0.000   0.000   7.000   0.000
 C3   C1 #1      C2 #2      N2       37  64  64  65     0    -179.382     0.001   0.000   7.000   0.000
 C3   C1 #1      C2 #2      H2       37  64  64   5     0       0.979     0.002   0.000   7.000   0.000
 C3   C1 #1      N1 #9      O1       37  64  82  59     0     179.412     0.001   0.000   6.000   0.000
 C3   C1 #1      N1 #9      O2       37  64  82  32     0       0.093     0.000   0.000   6.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.165     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0     179.794     0.000   0.000   7.000   0.000
 C3   C8 #8      C7 #7      C6       37  37  37  37     0       0.163     0.000   0.000   7.000   0.000
 C3   C8 #8      C7 #7      H7       37  37  37   5     0    -179.628     0.000   0.000   7.000   0.000
 C4   C3 #3      C1 #1      N1       37  37  64  82     1      31.912     0.503   0.000   1.800   0.000
 C4   C3 #3      C8 #8      C7       37  37  37  37     0      -0.328     0.000   0.000   7.000   0.000
 C4   C3 #3      C8 #8      H8       37  37  37   5     0    -179.486     0.001   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0      -0.007     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.884     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      C8       37  37  37  37     0       0.328     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H7       37  37  37   5     0     179.799     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H4       37  37  37   5     0     179.579     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8       37  37  37   5     0     179.347     0.001   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H5       37  37  37   5     0    -179.966     0.000   0.000   7.000   0.000
 C8   C3 #3      C1 #1      N1       37  37  64  82     1    -149.134     0.474   0.000   1.800   0.000
 C8   C3 #3      C4 #4      H4       37  37  37   5     0    -179.407     0.001   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H6       37  37  37   5     0    -179.883     0.000   0.000   7.000   0.000
 N1   C1 #1      C2 #2      N2       82  64  64  65     0      -0.111     0.000   0.000   7.000   0.000
 N1   C1 #1      C2 #2      H2       82  64  64   5     0    -179.750     0.000   0.000   7.000   0.000
 N2   O1 #11     N1 #9      O2       65  59  82  32     0     179.442     0.000   0.000   3.600   0.000
 O1   N2 #10     C2 #2      H2       59  65  64   5     0     179.771     0.000   0.000   7.000   0.000
 H4   C4 #4      C5 #5      H5        5  37  37   5     0      -0.461     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.075     0.000   0.000   7.000   0.000
 H6   C6 #6      C7 #7      H7        5  37  37   5     0      -0.091     0.000   0.000   7.000   0.000
 H7   C7 #7      C8 #8      H8        5  37  37   5     0      -0.445     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.9237


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    34.423    16.807    32.917   -16.110    15.710     1.906

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C2 #2       3.796   -0.025    0.235   -0.259   -1.348  4.193  0.068 
 C5 #5      C1 #1       3.772   -0.016    0.254   -0.271    1.329  4.193  0.068 
 C6 #6      C1 #1       4.264   -0.067    0.055   -0.121    1.570  4.193  0.068 
 C6 #6      C3 #3       2.812    3.723    5.503   -1.779   -0.705  4.193  0.068 
 C7 #7      C1 #1       3.757   -0.011    0.266   -0.277    1.335  4.193  0.068 
 C7 #7      C2 #2       4.502   -0.058    0.027   -0.085   -1.519  4.193  0.068 
 C7 #7      C4 #4       2.787    4.061    5.944   -1.883    1.975  4.193  0.068 
 C8 #8      C2 #2       3.124    1.153    2.065   -0.912   -1.634  4.193  0.068 
 C8 #8      C5 #5       2.785    4.096    5.989   -1.893    1.977  4.193  0.068 
 N1 #9      C4 #4       3.009    1.126    2.023   -0.897  -11.637  4.035  0.067 
 N1 #9      C5 #5       4.386   -0.055    0.023   -0.078  -10.701  4.035  0.067 
 N1 #9      C8 #8       3.670   -0.029    0.220   -0.249   -9.571  4.035  0.067 
 N2 #10     C3 #3       3.698   -0.033    0.215   -0.247   -1.470  4.055  0.068 
 N2 #10     C8 #8       4.390   -0.056    0.024   -0.081    4.596  4.055  0.068 
 O1 #11     C3 #3       3.660   -0.047    0.143   -0.189   -0.424  3.916  0.061 
 O1 #11     C4 #4       4.383   -0.044    0.014   -0.058    1.316  3.916  0.061 
 O2 #12     C2 #2       3.444    0.038    0.355   -0.317   -6.262  3.955  0.064 
 O2 #12     C3 #3       3.075    0.605    1.262   -0.658   -2.724  3.955  0.064 
 O2 #12     C4 #4       3.098    0.541    1.168   -0.628   10.017  3.955  0.064 
 O2 #12     C5 #5       4.386   -0.048    0.017   -0.065    7.107  3.955  0.064 
 O2 #12     C8 #8       4.371   -0.049    0.018   -0.067    7.132  3.955  0.064 
 O2 #12     N2 #10      3.442   -0.037    0.223   -0.260   18.494  3.767  0.072 
 H2 #13     C3 #3       3.044    0.139    0.344   -0.205    0.652  3.793  0.025 
 H2 #13     C8 #8       3.123    0.085    0.258   -0.174   -2.355  3.793  0.025 
 H2 #13     N1 #9       3.252   -0.019    0.084   -0.103   10.782  3.526  0.030 
 H2 #13     O1 #11      3.192   -0.035    0.051   -0.086   -1.349  3.280  0.036 
 H4 #14     C1 #1       2.751    0.582    0.974   -0.392   -1.814  3.793  0.025 
 H4 #14     C6 #6       3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H4 #14     C7 #7       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #14     C8 #8       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H4 #14     N1 #9       2.797    0.209    0.482   -0.274   16.672  3.526  0.030 
 H4 #14     O2 #12      2.556    0.457    0.868   -0.411  -12.097  3.368  0.034 
 H5 #15     C3 #3       3.415   -0.006    0.091   -0.097    0.582  3.793  0.025 
 H5 #15     C7 #7       3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H5 #15     C8 #8       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H5 #15     H4 #14      2.448    0.073    0.224   -0.151    2.243  2.970  0.022 
 H6 #16     C3 #3       3.900   -0.024    0.017   -0.041    0.681  3.793  0.025 
 H6 #16     C4 #4       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H6 #16     C8 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #16     H5 #15      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H7 #17     C3 #3       3.418   -0.007    0.090   -0.097    0.582  3.793  0.025 
 H7 #17     C4 #4       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H7 #17     C5 #5       3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H7 #17     H6 #16      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H8 #18     C1 #1       2.707    0.700    1.135   -0.434   -1.843  3.793  0.025 
 H8 #18     C2 #2       2.877    0.329    0.623   -0.294    2.362  3.793  0.025 
 H8 #18     C4 #4       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H8 #18     C5 #5       3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H8 #18     C6 #6       3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H8 #18     H2 #13      2.603    0.008    0.110   -0.102    2.816  2.970  0.022 
 H8 #18     H7 #17      2.454    0.069    0.218   -0.149    2.238  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DICRAI

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          11
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        64    C2 #2        64    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 N1 #9        65    N2 #10       82    O1 #11       59    O2 #12       32
 H2 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5B    C2 #2       C5B    C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 N1 #9       N5A    N2 #10      N5AX   O1 #11      OFUR   O2 #12      OXN 
 H2 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.235    C2 #2     -0.232    C3 #3      0.054    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 N1 #9     -0.410    N2 #10     0.953    O1 #11    -0.117    O2 #12    -0.633
 H2 #13     0.150    H4 #14     0.150    H5 #15     0.150    H6 #16     0.150
 H7 #17     0.150    H8 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N1 #9      0.000    N2 #10     0.000    O1 #11     0.000    O2 #12     0.000
 H2 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.87059
 
 Bond Stretching          2.04669
 Angle Bending            2.59771
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.06208
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       32.63981
     vdW Attraction     -15.33517
     Net vdW             17.30464
 Electrostatic            0.98364
 
     RMS gradient =  2.43E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         64   64     0      1.413    1.418   -0.005     0.009     4.313
 C1 #1      C3 #3         64   37     1      1.468    1.432    0.036     0.446     5.265
 C1 #1      N1 #9         64   65     0      1.342    1.335    0.007     0.031     8.258
 C2 #2      N2 #10        64   82     0      1.331    1.346   -0.015     0.121     6.794
 C2 #2      H2 #13        64    5     0      1.076    1.080   -0.004     0.007     5.506
 C3 #3      C4 #4         37   37     0      1.404    1.374    0.030     0.337     5.573
 C3 #3      C8 #8         37   37     0      1.405    1.374    0.031     0.354     5.573
 C4 #4      C5 #5         37   37     0      1.399    1.374    0.025     0.237     5.573
 C4 #4      H4 #14        37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #5      C6 #6         37   37     0      1.392    1.374    0.018     0.131     5.573
 C5 #5      H5 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      C7 #7         37   37     0      1.392    1.374    0.018     0.124     5.573
 C6 #6      H6 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #7      C8 #8         37   37     0      1.398    1.374    0.024     0.216     5.573
 C7 #7      H7 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #8      H8 #18        37    5     0      1.089    1.084    0.005     0.009     5.306
 N1 #9      O1 #11        65   59     0      1.388    1.388    0.000     0.000     4.756
 N2 #10     O1 #11        82   59     0      1.426    1.431   -0.005     0.007     3.855
 N2 #10     O2 #12        82   32     0      1.250    1.252   -0.002     0.003     8.594

      TOTAL BOND STRAIN ENERGY =     2.0467


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    64   64   37    1     128.419    128.673     -0.254      0.001      0.772
 C2   C1 #1      N1    64   64   65    0     109.943    113.570     -3.627      0.271      0.916
 C3   C1 #1      N1    37   64   65    1     121.638    122.866     -1.228      0.031      0.942
 C1   C2 #2      N2    64   64   82    0     107.367    108.553     -1.186      0.038      1.210
 C1   C2 #2      H2    64   64    5    0     130.648    127.405      3.243      0.123      0.546
 N2   C2 #2      H2    82   64    5    0     121.985    122.000     -0.015      0.000      0.597
 C1   C3 #3      C4    64   37   37    1     121.195    118.973      2.222      0.097      0.912
 C1   C3 #3      C8    64   37   37    1     120.554    118.973      1.581      0.049      0.912
 C4   C3 #3      C8    37   37   37    0     118.251    119.977     -1.726      0.044      0.669
 C3   C4 #4      C5    37   37   37    0     120.757    119.977      0.780      0.009      0.669
 C3   C4 #4      H4    37   37    5    0     121.419    120.571      0.848      0.009      0.563
 C5   C4 #4      H4    37   37    5    0     117.823    120.571     -2.748      0.095      0.563
 C4   C5 #5      C6    37   37   37    0     120.181    119.977      0.204      0.001      0.669
 C4   C5 #5      H5    37   37    5    0     119.979    120.571     -0.592      0.004      0.563
 C6   C5 #5      H5    37   37    5    0     119.840    120.571     -0.731      0.007      0.563
 C5   C6 #6      C7    37   37   37    0     119.824    119.977     -0.153      0.000      0.669
 C5   C6 #6      H6    37   37    5    0     120.136    120.571     -0.435      0.002      0.563
 C7   C6 #6      H6    37   37    5    0     120.040    120.571     -0.531      0.003      0.563
 C6   C7 #7      C8    37   37   37    0     120.050    119.977      0.073      0.000      0.669
 C6   C7 #7      H7    37   37    5    0     120.095    120.571     -0.476      0.003      0.563
 C8   C7 #7      H7    37   37    5    0     119.856    120.571     -0.715      0.006      0.563
 C3   C8 #8      C7    37   37   37    0     120.937    119.977      0.960      0.013      0.669
 C3   C8 #8      H8    37   37    5    0     120.621    120.571      0.050      0.000      0.563
 C7   C8 #8      H8    37   37    5    0     118.442    120.571     -2.129      0.057      0.563
 C1   N1 #9      O1    64   65   59    0     107.142    103.452      3.690      0.520      1.788
 C2   N2 #10     O1    64   82   59    0     108.171    105.660      2.511      0.212      1.563
 C2   N2 #10     O2    64   82   32    0     134.432    131.706      2.726      0.172      1.075
 O1   N2 #10     O2    59   82   32    0     117.397    114.660      2.737      0.268      1.666
 N1   O1 #11     N2    65   59   82    0     107.378    103.624      3.754      0.561      1.864

     TOTAL ANGLE STRAIN ENERGY =     2.5977


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    64   64   37    1     128.419     -0.254     -0.005      0.001      0.300
 C3   C1 #1      C2    37   64   64    1     128.419     -0.254      0.036     -0.007      0.300
 C2   C1 #1      N1    64   64   65    0     109.943     -3.627     -0.005      0.004      0.079
 N1   C1 #1      C2    65   64   64    0     109.943     -3.627      0.007     -0.027      0.403
 C3   C1 #1      N1    37   64   65    1     121.638     -1.228      0.036     -0.033      0.300
 N1   C1 #1      C3    65   64   37    1     121.638     -1.228      0.007     -0.007      0.300
 C1   C2 #2      N2    64   64   82    0     107.367     -1.186     -0.005      0.005      0.300
 N2   C2 #2      C1    82   64   64    0     107.367     -1.186     -0.015      0.014      0.300
 C1   C2 #2      H2    64   64    5    0     130.648      3.243     -0.005     -0.016      0.369
 H2   C2 #2      C1     5   64   64    0     130.648      3.243     -0.004     -0.003      0.085
 N2   C2 #2      H2    82   64    5    0     121.985     -0.015     -0.015      0.000      0.300
 H2   C2 #2      N2     5   64   82    0     121.985     -0.015     -0.004      0.000      0.100
 C1   C3 #3      C4    64   37   37    2     121.195      2.222      0.036      0.059      0.300
 C4   C3 #3      C1    37   37   64    2     121.195      2.222      0.030      0.050      0.300
 C1   C3 #3      C8    64   37   37    2     120.554      1.581      0.036      0.042      0.300
 C8   C3 #3      C1    37   37   64    2     120.554      1.581      0.031      0.036      0.300
 C4   C3 #3      C8    37   37   37    0     118.251     -1.726      0.030      0.053     -0.411
 C8   C3 #3      C4    37   37   37    0     118.251     -1.726      0.031      0.055     -0.411
 C3   C4 #4      C5    37   37   37    0     120.757      0.780      0.030     -0.024     -0.411
 C5   C4 #4      C3    37   37   37    0     120.757      0.780      0.025     -0.020     -0.411
 C3   C4 #4      H4    37   37    5    0     121.419      0.848      0.030      0.016      0.250
 H4   C4 #4      C3     5   37   37    0     121.419      0.848      0.002      0.001      0.279
 C5   C4 #4      H4    37   37    5    0     117.823     -2.748      0.025     -0.043      0.250
 H4   C4 #4      C5     5   37   37    0     117.823     -2.748      0.002     -0.005      0.279
 C4   C5 #5      C6    37   37   37    0     120.181      0.204      0.025     -0.005     -0.411
 C6   C5 #5      C4    37   37   37    0     120.181      0.204      0.018     -0.004     -0.411
 C4   C5 #5      H5    37   37    5    0     119.979     -0.592      0.025     -0.009      0.250
 H5   C5 #5      C4     5   37   37    0     119.979     -0.592      0.003     -0.001      0.279
 C6   C5 #5      H5    37   37    5    0     119.840     -0.731      0.018     -0.008      0.250
 H5   C5 #5      C6     5   37   37    0     119.840     -0.731      0.003     -0.002      0.279
 C5   C6 #6      C7    37   37   37    0     119.824     -0.153      0.018      0.003     -0.411
 C7   C6 #6      C5    37   37   37    0     119.824     -0.153      0.018      0.003     -0.411
 C5   C6 #6      H6    37   37    5    0     120.136     -0.435      0.018     -0.005      0.250
 H6   C6 #6      C5     5   37   37    0     120.136     -0.435      0.003     -0.001      0.279
 C7   C6 #6      H6    37   37    5    0     120.040     -0.531      0.018     -0.006      0.250
 H6   C6 #6      C7     5   37   37    0     120.040     -0.531      0.003     -0.001      0.279
 C6   C7 #7      C8    37   37   37    0     120.050      0.073      0.018     -0.001     -0.411
 C8   C7 #7      C6    37   37   37    0     120.050      0.073      0.024     -0.002     -0.411
 C6   C7 #7      H7    37   37    5    0     120.095     -0.476      0.018     -0.005      0.250
 H7   C7 #7      C6     5   37   37    0     120.095     -0.476      0.003     -0.001      0.279
 C8   C7 #7      H7    37   37    5    0     119.856     -0.715      0.024     -0.011      0.250
 H7   C7 #7      C8     5   37   37    0     119.856     -0.715      0.003     -0.002      0.279
 C3   C8 #8      C7    37   37   37    0     120.937      0.960      0.031     -0.030     -0.411
 C7   C8 #8      C3    37   37   37    0     120.937      0.960      0.024     -0.024     -0.411
 C3   C8 #8      H8    37   37    5    0     120.621      0.050      0.031      0.001      0.250
 H8   C8 #8      C3     5   37   37    0     120.621      0.050      0.005      0.000      0.279
 C7   C8 #8      H8    37   37    5    0     118.442     -2.129      0.024     -0.032      0.250
 H8   C8 #8      C7     5   37   37    0     118.442     -2.129      0.005     -0.007      0.279
 C1   N1 #9      O1    64   65   59    0     107.142      3.690      0.007      0.040      0.594
 O1   N1 #9      C1    59   65   64    0     107.142      3.690      0.000      0.000      1.177
 C2   N2 #10     O1    64   82   59    0     108.171      2.511     -0.015     -0.029      0.300
 O1   N2 #10     C2    59   82   64    0     108.171      2.511     -0.005     -0.010      0.300
 C2   N2 #10     O2    64   82   32    0     134.432      2.726     -0.015     -0.032      0.300
 O2   N2 #10     C2    32   82   64    0     134.432      2.726     -0.002     -0.005      0.300
 O1   N2 #10     O2    59   82   32    0     117.397      2.737     -0.005     -0.010      0.300
 O2   N2 #10     O1    32   82   59    0     117.397      2.737     -0.002     -0.005      0.300
 N1   O1 #11     N2    65   59   82    0     107.378      3.754      0.000      0.000      0.300
 N2   O1 #11     N1    82   59   65    0     107.378      3.754     -0.005     -0.014      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0621


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   N1 #9         64 64 37 65         0.000       0.000      0.040
 C2   C1   N1   C3 #3         64 64 65 37         0.000       0.000      0.040
 C3   C1   N1   C2 #2         37 64 65 64         0.000       0.000      0.040
 C1   C2   N2   H2 #13        64 64 82  5         0.000       0.000      0.040
 C1   C2   H2   N2 #10        64 64  5 82         0.000       0.000      0.040
 N2   C2   H2   C1 #1         82 64  5 64         0.000       0.000      0.040
 C1   C3   C4   C8 #8         64 37 37 37         0.000       0.000      0.035
 C1   C3   C8   C4 #4         64 37 37 37         0.000       0.000      0.035
 C4   C3   C8   C1 #1         37 37 37 64         0.000       0.000      0.035
 C3   C4   C5   H4 #14        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #15        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #16        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #17        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37         0.000       0.000      0.015
 C3   C8   C7   H8 #18        37 37 37  5         0.000       0.000      0.015
 C3   C8   H8   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C8   H8   C3 #3         37 37  5 37         0.000       0.000      0.015
 C2   N2   O1   O2 #12        64 82 59 32         0.000       0.000      0.000
 C2   N2   O2   O1 #11        64 82 32 59         0.000       0.000      0.000
 O1   N2   O2   C2 #2         59 82 32 64         0.000       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      N2 #10     O1       64  64  82  59     0       0.003     0.000   0.000   6.000   0.000
 C1   C2 #2      N2 #10     O2       64  64  82  32     0     179.999     0.000   0.000   6.000   0.000
 C1   C3 #3      C4 #4      C5       64  37  37  37     0    -179.997     0.000   0.000   7.000   0.000
 C1   C3 #3      C4 #4      H4       64  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 C1   C3 #3      C8 #8      C7       64  37  37  37     0     179.997     0.000   0.000   7.000   0.000
 C1   C3 #3      C8 #8      H8       64  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C1   N1 #9      O1 #11     N2       64  65  59  82     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C3 #3      C4       64  64  37  37     1      -0.003     0.000   0.000   1.800   0.000
 C2   C1 #1      C3 #3      C8       64  64  37  37     1     179.999     0.000   0.000   1.800   0.000
 C2   C1 #1      N1 #9      O1       64  64  65  59     0       0.001     0.000   0.000   7.000   0.000
 C2   N2 #10     O1 #11     N1       64  82  59  65     0      -0.002     0.000   0.000   3.600   0.000
 C3   C1 #1      C2 #2      N2       37  64  64  82     0    -179.998     0.000   0.000   7.000   0.000
 C3   C1 #1      C2 #2      H2       37  64  64   5     0       0.002     0.000   0.000   7.000   0.000
 C3   C1 #1      N1 #9      O1       37  64  65  59     0     179.998     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C3   C8 #8      C7 #7      C6       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C3   C8 #8      C7 #7      H7       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C4   C3 #3      C1 #1      N1       37  37  64  65     1    -179.999     0.000   0.000   1.800   0.000
 C4   C3 #3      C8 #8      C7       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C4   C3 #3      C8 #8      H8       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.004     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H7       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H4       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H5       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C8   C3 #3      C1 #1      N1       37  37  64  65     1       0.003     0.000   0.000   1.800   0.000
 C8   C3 #3      C4 #4      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H6       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 N1   C1 #1      C2 #2      N2       65  64  64  82     0      -0.002     0.000   0.000   7.000   0.000
 N1   C1 #1      C2 #2      H2       65  64  64   5     0     179.998     0.000   0.000   7.000   0.000
 N1   O1 #11     N2 #10     O2       65  59  82  32     0    -179.999     0.000   0.000   3.600   0.000
 O1   N2 #10     C2 #2      H2       59  82  64   5     0    -179.998     0.000   0.000   6.000   0.000
 O2   N2 #10     C2 #2      H2       32  82  64   5     0      -0.002     0.000   0.000   6.000   0.000
 H4   C4 #4      C5 #5      H5        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H6   C6 #6      C7 #7      H7        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H7   C7 #7      C8 #8      H8        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.288    17.305    32.640   -15.335     0.984     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C2 #2       3.074    1.410    2.420   -1.010    2.774  4.193  0.068 
 C5 #5      C1 #1       3.786   -0.021    0.243   -0.264   -2.287  4.193  0.068 
 C5 #5      C2 #2       4.472   -0.059    0.029   -0.089    2.555  4.193  0.068 
 C6 #6      C1 #1       4.284   -0.066    0.051   -0.118   -2.698  4.193  0.068 
 C6 #6      C3 #3       2.817    3.666    5.428   -1.762   -0.704  4.193  0.068 
 C7 #7      C1 #1       3.781   -0.020    0.246   -0.266   -2.290  4.193  0.068 
 C7 #7      C4 #4       2.788    4.055    5.936   -1.881    1.975  4.193  0.068 
 C8 #8      C2 #2       3.837   -0.036    0.206   -0.242    2.230  4.193  0.068 
 C8 #8      C5 #5       2.784    4.106    6.002   -1.896    1.977  4.193  0.068 
 N1 #9      C4 #4       3.728   -0.040    0.195   -0.235    4.052  4.055  0.068 
 N1 #9      C7 #7       4.284   -0.061    0.033   -0.095    4.709  4.055  0.068 
 N1 #9      C8 #8       2.886    1.996    3.217   -1.221    5.212  4.055  0.068 
 N2 #10     C3 #3       3.642   -0.021    0.242   -0.262    3.472  4.035  0.067 
 N2 #10     C4 #4       4.352   -0.057    0.025   -0.082  -10.784  4.035  0.067 
 O1 #11     C3 #3       3.604   -0.037    0.172   -0.209   -0.431  3.916  0.061 
 O1 #11     C8 #8       4.250   -0.050    0.021   -0.071    1.357  3.916  0.061 
 O2 #12     C1 #1       3.453    0.033    0.345   -0.311  -10.567  3.955  0.064 
 O2 #12     N1 #9       3.429   -0.033    0.233   -0.266   18.563  3.767  0.072 
 H2 #13     C3 #3       3.044    0.138    0.344   -0.205    0.652  3.793  0.025 
 H2 #13     C4 #4       3.026    0.154    0.367   -0.213   -2.429  3.793  0.025 
 H2 #13     N1 #9       3.306   -0.021    0.076   -0.097   -4.561  3.563  0.030 
 H2 #13     O1 #11      3.262   -0.036    0.039   -0.075   -1.321  3.280  0.036 
 H2 #13     O2 #12      2.775    0.116    0.359   -0.242   -8.370  3.368  0.034 
 H4 #14     C1 #1       2.750    0.584    0.977   -0.393    3.133  3.793  0.025 
 H4 #14     C2 #2       2.782    0.508    0.873   -0.365   -4.080  3.793  0.025 
 H4 #14     C6 #6       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H4 #14     C7 #7       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4 #14     C8 #8       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H4 #14     H2 #13      2.369    0.135    0.322   -0.187    3.089  2.970  0.022 
 H5 #15     C3 #3       3.419   -0.007    0.090   -0.097    0.581  3.793  0.025 
 H5 #15     C7 #7       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #15     C8 #8       3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H5 #15     H4 #14      2.449    0.072    0.223   -0.151    2.242  2.970  0.022 
 H6 #16     C3 #3       3.904   -0.024    0.017   -0.041    0.680  3.793  0.025 
 H6 #16     C4 #4       3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H6 #16     C8 #8       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #16     H5 #15      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H7 #17     C3 #3       3.420   -0.007    0.089   -0.097    0.581  3.793  0.025 
 H7 #17     C4 #4       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #17     C5 #5       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H7 #17     H6 #16      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H8 #18     C1 #1       2.725    0.650    1.067   -0.417    3.161  3.793  0.025 
 H8 #18     C4 #4       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H8 #18     C5 #5       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H8 #18     C6 #6       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #18     N1 #9       2.572    0.744    1.233   -0.489   -7.783  3.563  0.030 
 H8 #18     H7 #17      2.458    0.067    0.214   -0.148    2.235  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DICYIX
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    N1 #2         8    C1 #3         1    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    H11 #8        5
 H12 #9        5    H13 #10       5    H21 #11       5    H22 #12       5
 H23 #13       5    H31 #14       5    H32 #15       5    H33 #16       5
 H41 #17       5    H42 #18       5    H43 #19       5    H51 #20       5
 H52 #21       5    H53 #22       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     N1 #2       NR     C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     H11 #8      HC  
 H12 #9      HC     H13 #10     HC     H21 #11     HC     H22 #12     HC  
 H23 #13     HC     H31 #14     HC     H32 #15     HC     H33 #16     HC  
 H41 #17     HC     H42 #18     HC     H43 #19     HC     H51 #20     HC  
 H52 #21     HC     H53 #22     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.589    N1 #2     -0.887    C1 #3     -0.081    C2 #4     -0.081
 C3 #5     -0.081    C4 #6      0.270    C5 #7      0.270    H11 #8     0.000
 H12 #9     0.000    H13 #10    0.000    H21 #11    0.000    H22 #12    0.000
 H23 #13    0.000    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H51 #20    0.000
 H52 #21    0.000    H53 #22    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H11 #8     0.000
 H12 #9     0.000    H13 #10    0.000    H21 #11    0.000    H22 #12    0.000
 H23 #13    0.000    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H51 #20    0.000
 H52 #21    0.000    H53 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -1.45480
 
 Bond Stretching          1.89298
 Angle Bending            1.89479
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.04062
 Bond Torsion
     Rotatable Bonds     -0.15511
     Ring Bonds           0.00000
     Total Torsion       -0.15511
 Nonbonded
     vdW Repulsion       16.77150
     vdW Attraction     -11.23837
     Net vdW              5.53313
 Electrostatic           -8.57998
 
     RMS gradient =  1.15E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     N1 #2         19    8     0      1.747    1.700    0.047     0.617     4.254
 SI1 #1     C1 #3         19    1     0      1.871    1.830    0.041     0.318     2.866
 SI1 #1     C2 #4         19    1     0      1.870    1.830    0.040     0.298     2.866
 SI1 #1     C3 #5         19    1     0      1.871    1.830    0.041     0.317     2.866
 N1 #2      C4 #6          8    1     0      1.472    1.451    0.021     0.158     5.084
 N1 #2      C5 #7          8    1     0      1.472    1.451    0.021     0.158     5.084
 C1 #3      H11 #8         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H12 #9         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #3      H13 #10        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H21 #11        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H22 #12        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H23 #13        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      H31 #14        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H32 #15        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H33 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      H41 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #6      H42 #18        1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #6      H43 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #7      H51 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #7      H52 #21        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #7      H53 #22        1    5     0      1.097    1.093    0.004     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     1.8930


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   SI1 #1     C1     8   19    1    0     109.534    111.521     -1.987      0.063      0.716
 N1   SI1 #1     C2     8   19    1    0     108.789    111.521     -2.732      0.119      0.716
 N1   SI1 #1     C3     8   19    1    0     109.535    111.521     -1.986      0.063      0.716
 C1   SI1 #1     C2     1   19    1    0     109.917    113.339     -3.422      0.162      0.616
 C1   SI1 #1     C3     1   19    1    0     109.135    113.339     -4.204      0.246      0.616
 C2   SI1 #1     C3     1   19    1    0     109.918    113.339     -3.421      0.162      0.616
 SI1  N1 #2      C4    19    8    1    0     120.633    122.759     -2.126      0.078      0.779
 SI1  N1 #2      C5    19    8    1    0     120.635    122.759     -2.124      0.078      0.779
 C4   N1 #2      C5     1    8    1    0     107.985    107.018      0.967      0.022      1.090
 SI1  C1 #3      H11   19    1    5    0     110.542    113.195     -2.653      0.071      0.450
 SI1  C1 #3      H12   19    1    5    0     111.181    113.195     -2.014      0.041      0.450
 SI1  C1 #3      H13   19    1    5    0     110.895    113.195     -2.300      0.053      0.450
 H11  C1 #3      H12    5    1    5    0     107.846    108.836     -0.990      0.011      0.516
 H11  C1 #3      H13    5    1    5    0     108.021    108.836     -0.815      0.008      0.516
 H12  C1 #3      H13    5    1    5    0     108.233    108.836     -0.603      0.004      0.516
 SI1  C2 #4      H21   19    1    5    0     110.663    113.195     -2.532      0.064      0.450
 SI1  C2 #4      H22   19    1    5    0     110.954    113.195     -2.241      0.050      0.450
 SI1  C2 #4      H23   19    1    5    0     110.956    113.195     -2.239      0.050      0.450
 H21  C2 #4      H22    5    1    5    0     108.012    108.836     -0.824      0.008      0.516
 H21  C2 #4      H23    5    1    5    0     108.011    108.836     -0.825      0.008      0.516
 H22  C2 #4      H23    5    1    5    0     108.127    108.836     -0.709      0.006      0.516
 SI1  C3 #5      H31   19    1    5    0     110.543    113.195     -2.652      0.071      0.450
 SI1  C3 #5      H32   19    1    5    0     110.896    113.195     -2.299      0.053      0.450
 SI1  C3 #5      H33   19    1    5    0     111.180    113.195     -2.015      0.041      0.450
 H31  C3 #5      H32    5    1    5    0     108.021    108.836     -0.815      0.008      0.516
 H31  C3 #5      H33    5    1    5    0     107.845    108.836     -0.991      0.011      0.516
 H32  C3 #5      H33    5    1    5    0     108.233    108.836     -0.603      0.004      0.516
 N1   C4 #6      H41    8    1    5    0     111.513    110.297      1.216      0.021      0.653
 N1   C4 #6      H42    8    1    5    0     111.255    110.297      0.958      0.013      0.653
 N1   C4 #6      H43    8    1    5    0     111.481    110.297      1.184      0.020      0.653
 H41  C4 #6      H42    5    1    5    0     105.746    108.836     -3.090      0.110      0.516
 H41  C4 #6      H43    5    1    5    0     108.220    108.836     -0.616      0.004      0.516
 H42  C4 #6      H43    5    1    5    0     108.391    108.836     -0.445      0.002      0.516
 N1   C5 #7      H51    8    1    5    0     111.513    110.297      1.216      0.021      0.653
 N1   C5 #7      H52    8    1    5    0     111.477    110.297      1.180      0.020      0.653
 N1   C5 #7      H53    8    1    5    0     111.257    110.297      0.960      0.013      0.653
 H51  C5 #7      H52    5    1    5    0     108.221    108.836     -0.615      0.004      0.516
 H51  C5 #7      H53    5    1    5    0     105.750    108.836     -3.086      0.110      0.516
 H52  C5 #7      H53    5    1    5    0     108.387    108.836     -0.449      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.8948


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   SI1 #1     C1     8   19    1    0     109.534     -1.987      0.047     -0.070      0.300
 C1   SI1 #1     N1     1   19    8    0     109.534     -1.987      0.041     -0.061      0.300
 N1   SI1 #1     C2     8   19    1    0     108.789     -2.732      0.047     -0.097      0.300
 C2   SI1 #1     N1     1   19    8    0     108.789     -2.732      0.040     -0.081      0.300
 N1   SI1 #1     C3     8   19    1    0     109.535     -1.986      0.047     -0.070      0.300
 C3   SI1 #1     N1     1   19    8    0     109.535     -1.986      0.041     -0.061      0.300
 C1   SI1 #1     C2     1   19    1    0     109.917     -3.422      0.041     -0.105      0.300
 C2   SI1 #1     C1     1   19    1    0     109.917     -3.422      0.040     -0.102      0.300
 C1   SI1 #1     C3     1   19    1    0     109.135     -4.204      0.041     -0.130      0.300
 C3   SI1 #1     C1     1   19    1    0     109.135     -4.204      0.041     -0.129      0.300
 C2   SI1 #1     C3     1   19    1    0     109.918     -3.421      0.040     -0.102      0.300
 C3   SI1 #1     C2     1   19    1    0     109.918     -3.421      0.041     -0.105      0.300
 SI1  N1 #2      C4    19    8    1    0     120.633     -2.126      0.047     -0.126      0.500
 C4   N1 #2      SI1    1    8   19    0     120.633     -2.126      0.021     -0.034      0.300
 SI1  N1 #2      C5    19    8    1    0     120.635     -2.124      0.047     -0.125      0.500
 C5   N1 #2      SI1    1    8   19    0     120.635     -2.124      0.021     -0.034      0.300
 C4   N1 #2      C5     1    8    1    0     107.985      0.967      0.021      0.016      0.312
 C5   N1 #2      C4     1    8    1    0     107.985      0.967      0.021      0.016      0.312
 SI1  C1 #3      H11   19    1    5    0     110.542     -2.653      0.041     -0.095      0.350
 H11  C1 #3      SI1    5    1   19    0     110.542     -2.653      0.001      0.000      0.050
 SI1  C1 #3      H12   19    1    5    0     111.181     -2.014      0.041     -0.072      0.350
 H12  C1 #3      SI1    5    1   19    0     111.181     -2.014      0.001      0.000      0.050
 SI1  C1 #3      H13   19    1    5    0     110.895     -2.300      0.041     -0.083      0.350
 H13  C1 #3      SI1    5    1   19    0     110.895     -2.300      0.001      0.000      0.050
 H11  C1 #3      H12    5    1    5    0     107.846     -0.990      0.001      0.000      0.115
 H12  C1 #3      H11    5    1    5    0     107.846     -0.990      0.001      0.000      0.115
 H11  C1 #3      H13    5    1    5    0     108.021     -0.815      0.001      0.000      0.115
 H13  C1 #3      H11    5    1    5    0     108.021     -0.815      0.001      0.000      0.115
 H12  C1 #3      H13    5    1    5    0     108.233     -0.603      0.001      0.000      0.115
 H13  C1 #3      H12    5    1    5    0     108.233     -0.603      0.001      0.000      0.115
 SI1  C2 #4      H21   19    1    5    0     110.663     -2.532      0.040     -0.088      0.350
 H21  C2 #4      SI1    5    1   19    0     110.663     -2.532      0.001      0.000      0.050
 SI1  C2 #4      H22   19    1    5    0     110.954     -2.241      0.040     -0.078      0.350
 H22  C2 #4      SI1    5    1   19    0     110.954     -2.241      0.001      0.000      0.050
 SI1  C2 #4      H23   19    1    5    0     110.956     -2.239      0.040     -0.078      0.350
 H23  C2 #4      SI1    5    1   19    0     110.956     -2.239      0.001      0.000      0.050
 H21  C2 #4      H22    5    1    5    0     108.012     -0.824      0.001      0.000      0.115
 H22  C2 #4      H21    5    1    5    0     108.012     -0.824      0.001      0.000      0.115
 H21  C2 #4      H23    5    1    5    0     108.011     -0.825      0.001      0.000      0.115
 H23  C2 #4      H21    5    1    5    0     108.011     -0.825      0.001      0.000      0.115
 H22  C2 #4      H23    5    1    5    0     108.127     -0.709      0.001      0.000      0.115
 H23  C2 #4      H22    5    1    5    0     108.127     -0.709      0.001      0.000      0.115
 SI1  C3 #5      H31   19    1    5    0     110.543     -2.652      0.041     -0.095      0.350
 H31  C3 #5      SI1    5    1   19    0     110.543     -2.652      0.001      0.000      0.050
 SI1  C3 #5      H32   19    1    5    0     110.896     -2.299      0.041     -0.083      0.350
 H32  C3 #5      SI1    5    1   19    0     110.896     -2.299      0.001      0.000      0.050
 SI1  C3 #5      H33   19    1    5    0     111.180     -2.015      0.041     -0.072      0.350
 H33  C3 #5      SI1    5    1   19    0     111.180     -2.015      0.001      0.000      0.050
 H31  C3 #5      H32    5    1    5    0     108.021     -0.815      0.001      0.000      0.115
 H32  C3 #5      H31    5    1    5    0     108.021     -0.815      0.001      0.000      0.115
 H31  C3 #5      H33    5    1    5    0     107.845     -0.991      0.001      0.000      0.115
 H33  C3 #5      H31    5    1    5    0     107.845     -0.991      0.001      0.000      0.115
 H32  C3 #5      H33    5    1    5    0     108.233     -0.603      0.001      0.000      0.115
 H33  C3 #5      H32    5    1    5    0     108.233     -0.603      0.001      0.000      0.115
 N1   C4 #6      H41    8    1    5    0     111.513      1.216      0.021      0.023      0.358
 H41  C4 #6      N1     5    1    8    0     111.513      1.216      0.003      0.000      0.027
 N1   C4 #6      H42    8    1    5    0     111.255      0.958      0.021      0.018      0.358
 H42  C4 #6      N1     5    1    8    0     111.255      0.958      0.004      0.000      0.027
 N1   C4 #6      H43    8    1    5    0     111.481      1.184      0.021      0.023      0.358
 H43  C4 #6      N1     5    1    8    0     111.481      1.184      0.003      0.000      0.027
 H41  C4 #6      H42    5    1    5    0     105.746     -3.090      0.003     -0.003      0.115
 H42  C4 #6      H41    5    1    5    0     105.746     -3.090      0.004     -0.003      0.115
 H41  C4 #6      H43    5    1    5    0     108.220     -0.616      0.003     -0.001      0.115
 H43  C4 #6      H41    5    1    5    0     108.220     -0.616      0.003     -0.001      0.115
 H42  C4 #6      H43    5    1    5    0     108.391     -0.445      0.004      0.000      0.115
 H43  C4 #6      H42    5    1    5    0     108.391     -0.445      0.003      0.000      0.115
 N1   C5 #7      H51    8    1    5    0     111.513      1.216      0.021      0.023      0.358
 H51  C5 #7      N1     5    1    8    0     111.513      1.216      0.003      0.000      0.027
 N1   C5 #7      H52    8    1    5    0     111.477      1.180      0.021      0.023      0.358
 H52  C5 #7      N1     5    1    8    0     111.477      1.180      0.003      0.000      0.027
 N1   C5 #7      H53    8    1    5    0     111.257      0.960      0.021      0.018      0.358
 H53  C5 #7      N1     5    1    8    0     111.257      0.960      0.004      0.000      0.027
 H51  C5 #7      H52    5    1    5    0     108.221     -0.615      0.003     -0.001      0.115
 H52  C5 #7      H51    5    1    5    0     108.221     -0.615      0.003     -0.001      0.115
 H51  C5 #7      H53    5    1    5    0     105.750     -3.086      0.003     -0.003      0.115
 H53  C5 #7      H51    5    1    5    0     105.750     -3.086      0.004     -0.003      0.115
 H52  C5 #7      H53    5    1    5    0     108.387     -0.449      0.003      0.000      0.115
 H53  C5 #7      H52    5    1    5    0     108.387     -0.449      0.004      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.0406


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 SI1  N1   C4   C5 #7         19  8  1  1       -33.457       0.000      0.000
 SI1  N1   C5   C4 #6         19  8  1  1        33.457       0.000      0.000
 C4   N1   C5   SI1 #1         1  8  1 19       -29.917       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  N1 #2      C4 #6      H41      19   8   1   5     0     -47.183    -0.107   0.000  -0.300   0.500
 SI1  N1 #2      C4 #6      H42      19   8   1   5     0    -164.977     0.053   0.000  -0.300   0.500
 SI1  N1 #2      C4 #6      H43      19   8   1   5     0      73.900    -0.214   0.000  -0.300   0.500
 SI1  N1 #2      C5 #7      H51      19   8   1   5     0      47.181    -0.107   0.000  -0.300   0.500
 SI1  N1 #2      C5 #7      H52      19   8   1   5     0     -73.901    -0.214   0.000  -0.300   0.500
 SI1  N1 #2      C5 #7      H53      19   8   1   5     0     164.982     0.053   0.000  -0.300   0.500
 N1   SI1 #1     C1 #3      H11       8  19   1   5     0    -176.046     0.002   0.000   0.000   0.150
 N1   SI1 #1     C1 #3      H12       8  19   1   5     0      64.207     0.002   0.000   0.000   0.150
 N1   SI1 #1     C1 #3      H13       8  19   1   5     0     -56.264     0.001   0.000   0.000   0.150
 N1   SI1 #1     C2 #4      H21       8  19   1   5     0    -179.998     0.000   0.000   0.000   0.150
 N1   SI1 #1     C2 #4      H22       8  19   1   5     0      60.115     0.000   0.000   0.000   0.150
 N1   SI1 #1     C2 #4      H23       8  19   1   5     0     -60.111     0.000   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H31       8  19   1   5     0     176.046     0.002   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H32       8  19   1   5     0      56.264     0.001   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H33       8  19   1   5     0     -64.207     0.002   0.000   0.000   0.150
 C1   SI1 #1     N1 #2      C4        1  19   8   1     0     169.757     0.016   0.000   0.000   0.225
 C1   SI1 #1     N1 #2      C5        1  19   8   1     0     -50.089     0.015   0.000   0.000   0.225
 C1   SI1 #1     C2 #4      H21       1  19   1   5     0     -60.070     0.000   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      H22       1  19   1   5     0    -179.957     0.000   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      H23       1  19   1   5     0      59.817     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H31       1  19   1   5     0      56.137     0.002   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H32       1  19   1   5     0     -63.646     0.001   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H33       1  19   1   5     0     175.883     0.002   0.000   0.000   0.150
 C2   SI1 #1     N1 #2      C4        1  19   8   1     0     -70.076     0.015   0.000   0.000   0.225
 C2   SI1 #1     N1 #2      C5        1  19   8   1     0      70.077     0.015   0.000   0.000   0.225
 C2   SI1 #1     C1 #3      H11       1  19   1   5     0      64.479     0.002   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H12       1  19   1   5     0     -55.268     0.002   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H13       1  19   1   5     0    -175.739     0.002   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H31       1  19   1   5     0     -64.477     0.002   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H32       1  19   1   5     0     175.740     0.002   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H33       1  19   1   5     0      55.269     0.002   0.000   0.000   0.150
 C3   SI1 #1     N1 #2      C4        1  19   8   1     0      50.092     0.015   0.000   0.000   0.225
 C3   SI1 #1     N1 #2      C5        1  19   8   1     0    -169.754     0.016   0.000   0.000   0.225
 C3   SI1 #1     C1 #3      H11       1  19   1   5     0     -56.135     0.002   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H12       1  19   1   5     0    -175.883     0.002   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H13       1  19   1   5     0      63.646     0.001   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H21       1  19   1   5     0      60.071     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H22       1  19   1   5     0     -59.816     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H23       1  19   1   5     0     179.958     0.000   0.000   0.000   0.150
 C4   N1 #2      C5 #7      H51       1   8   1   5     0    -168.244     0.040   0.393  -0.385   0.562
 C4   N1 #2      C5 #7      H52       1   8   1   5     0      70.674    -0.039   0.393  -0.385   0.562
 C4   N1 #2      C5 #7      H53       1   8   1   5     0     -50.443     0.127   0.393  -0.385   0.562
 C5   N1 #2      C4 #6      H41       1   8   1   5     0     168.242     0.040   0.393  -0.385   0.562
 C5   N1 #2      C4 #6      H42       1   8   1   5     0      50.447     0.127   0.393  -0.385   0.562
 C5   N1 #2      C4 #6      H43       1   8   1   5     0     -70.675    -0.039   0.393  -0.385   0.562

   TOTAL TORSION STRAIN ENERGY =    -0.1551


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.202     5.533    16.772   -11.238    -8.580    -0.155

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      C1 #3       4.343   -0.052    0.019   -0.071   -1.232  3.938  0.068 
 C4 #6      C2 #4       3.580   -0.029    0.223   -0.252   -1.491  3.938  0.068 
 C4 #6      C3 #5       3.406    0.056    0.405   -0.349   -1.566  3.938  0.068 
 C5 #7      C1 #3       3.406    0.056    0.405   -0.349   -1.566  3.938  0.068 
 C5 #7      C2 #4       3.580   -0.029    0.223   -0.252   -1.491  3.938  0.068 
 C5 #7      C3 #5       4.343   -0.052    0.019   -0.071   -1.232  3.938  0.068 
 H11 #8     N1 #2       3.897   -0.025    0.013   -0.037    0.000  3.667  0.028 
 H11 #8     C2 #4       3.309   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H11 #8     C3 #5       3.222   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H12 #9     N1 #2       3.227    0.008    0.135   -0.127    0.000  3.667  0.028 
 H12 #9     C2 #4       3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H12 #9     C5 #7       3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H13 #10    N1 #2       3.159    0.027    0.173   -0.146    0.000  3.667  0.028 
 H13 #10    C3 #5       3.290   -0.014    0.086   -0.101    0.000  3.599  0.028 
 H13 #10    C5 #7       3.603   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H21 #11    N1 #2       3.888   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H21 #11    C1 #3       3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H21 #11    C3 #5       3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H21 #11    H11 #8      3.147   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H22 #12    N1 #2       3.173    0.023    0.165   -0.142    0.000  3.667  0.028 
 H22 #12    C3 #5       3.276   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H22 #12    C4 #6       3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H23 #13    N1 #2       3.173    0.023    0.165   -0.142    0.000  3.667  0.028 
 H23 #13    C1 #3       3.276   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H23 #13    C5 #7       3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H23 #13    H12 #9      3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H31 #14    N1 #2       3.897   -0.025    0.013   -0.037    0.000  3.667  0.028 
 H31 #14    C1 #3       3.222   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H31 #14    C2 #4       3.309   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H31 #14    H11 #8      3.012   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H31 #14    H21 #11     3.147   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H32 #15    N1 #2       3.159    0.027    0.173   -0.146    0.000  3.667  0.028 
 H32 #15    C1 #3       3.290   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H32 #15    C4 #6       3.603   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H33 #16    N1 #2       3.227    0.008    0.135   -0.127    0.000  3.667  0.028 
 H33 #16    C2 #4       3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H33 #16    C4 #6       3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H33 #16    H22 #12     3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H41 #17    SI1 #1      2.976    1.299    2.005   -0.707    0.000  4.290  0.033 
 H41 #17    C2 #4       3.874   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H41 #17    C3 #5       2.919    0.130    0.349   -0.219    0.000  3.599  0.028 
 H41 #17    C5 #7       3.350   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H41 #17    H32 #15     3.029   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H41 #17    H33 #16     2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H42 #18    SI1 #1      3.727    0.023    0.189   -0.167    0.000  4.290  0.033 
 H42 #18    C5 #7       2.566    0.809    1.309   -0.500    0.000  3.599  0.028 
 H43 #19    SI1 #1      3.176    0.613    1.080   -0.467    0.000  4.290  0.033 
 H43 #19    C2 #4       3.341   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H43 #19    C5 #7       2.734    0.367    0.700   -0.333    0.000  3.599  0.028 
 H43 #19    H22 #12     2.849   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H51 #20    SI1 #1      2.976    1.299    2.005   -0.707    0.000  4.290  0.033 
 H51 #20    C1 #3       2.919    0.130    0.349   -0.219    0.000  3.599  0.028 
 H51 #20    C2 #4       3.874   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H51 #20    C4 #6       3.350   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H51 #20    H12 #9      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H51 #20    H13 #10     3.029   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H52 #21    SI1 #1      3.176    0.613    1.080   -0.467    0.000  4.290  0.033 
 H52 #21    C2 #4       3.341   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H52 #21    C4 #6       2.734    0.367    0.700   -0.333    0.000  3.599  0.028 
 H52 #21    H23 #13     2.849   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H52 #21    H42 #18     3.019   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H52 #21    H43 #19     2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H53 #22    SI1 #1      3.727    0.023    0.189   -0.167    0.000  4.290  0.033 
 H53 #22    C4 #6       2.566    0.809    1.309   -0.500    0.000  3.599  0.028 
 H53 #22    H42 #18     2.260    0.277    0.530   -0.253    0.000  2.970  0.022 
 H53 #22    H43 #19     3.019   -0.021    0.017   -0.039    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DICYOD
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    CL4 #4       12
 O1 #5         7    O2 #6         7    N1 #7         9    N2 #8        40
 C1 #9         3    C2 #10        1    C3 #11        3    C4 #12        3
 C5 #13        1    C6 #14        1    C7 #15        1    C8 #16        1
 H51 #17       5    H52 #18       5    H61 #19       5    H62 #20       5
 H63 #21       5    H71 #22       5    H72 #23       5    H81 #24       5
 H82 #25       5    H83 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     CL4 #4      CL  
 O1 #5       O=C    O2 #6       O=CN   N1 #7       N=C    N2 #8       NC=N
 C1 #9       C=O    C2 #10      CR     C3 #11      C=ON   C4 #12      C=N 
 C5 #13      CR     C6 #14      CR     C7 #15      CR     C8 #16      CR  
 H51 #17     HC     H52 #18     HC     H61 #19     HC     H62 #20     HC  
 H63 #21     HC     H71 #22     HC     H72 #23     HC     H81 #24     HC  
 H82 #25     HC     H83 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.209    CL2 #2    -0.290    CL3 #3    -0.290    CL4 #4    -0.209
 O1 #5     -0.570    O2 #6     -0.570    N1 #7     -0.661    N2 #8     -0.788
 C1 #9      0.718    C2 #10     0.702    C3 #11     0.720    C4 #12     0.709
 C5 #13     0.369    C6 #14     0.000    C7 #15     0.369    C8 #16     0.000
 H51 #17    0.000    H52 #18    0.000    H61 #19    0.000    H62 #20    0.000
 H63 #21    0.000    H71 #22    0.000    H72 #23    0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    CL4 #4     0.000
 O1 #5      0.000    O2 #6      0.000    N1 #7      0.000    N2 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 H51 #17    0.000    H52 #18    0.000    H61 #19    0.000    H62 #20    0.000
 H63 #21    0.000    H71 #22    0.000    H72 #23    0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     14.86818
 
 Bond Stretching          2.29411
 Angle Bending            7.87874
 Out-of-Plane Bending     0.19994
 Stretch-Bend             0.44550
 Bond Torsion
     Rotatable Bonds      2.83013
     Ring Bonds           0.00000
     Total Torsion        2.83013
 Nonbonded
     vdW Repulsion       55.67940
     vdW Attraction     -35.18158
     Net vdW             20.49781
 Electrostatic          -19.27805
 
     RMS gradient =  2.09E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #9         12    3     0      1.759    1.715    0.044     0.432     3.449
 CL2 #2     C2 #10        12    1     0      1.804    1.773    0.031     0.193     2.974
 CL3 #3     C2 #10        12    1     0      1.796    1.773    0.023     0.112     2.974
 CL4 #4     C4 #12        12    3     0      1.730    1.715    0.015     0.053     3.449
 O1 #5      C1 #9          7    3     0      1.231    1.222    0.009     0.076    12.950
 O2 #6      C3 #11         7    3     0      1.229    1.222    0.007     0.040    12.950
 N1 #7      C3 #11         9    3     1      1.378    1.364    0.014     0.084     6.273
 N1 #7      C4 #12         9    3     0      1.301    1.290    0.011     0.079    10.077
 N2 #8      C4 #12        40    3     0      1.388    1.370    0.018     0.131     6.110
 N2 #8      C5 #13        40    1     0      1.465    1.446    0.019     0.121     4.922
 N2 #8      C7 #15        40    1     0      1.468    1.446    0.022     0.160     4.922
 C1 #9      C2 #10         3    1     0      1.523    1.492    0.031     0.281     4.190
 C2 #10     C3 #11         1    3     0      1.530    1.492    0.038     0.407     4.190
 C5 #13     C6 #14         1    1     0      1.521    1.508    0.013     0.051     4.258
 C5 #13     H51 #17        1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #13     H52 #18        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #14     H61 #19        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H62 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H63 #21        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #15     C8 #16         1    1     0      1.521    1.508    0.013     0.050     4.258
 C7 #15     H71 #22        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #15     H72 #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #16     H81 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     H82 #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #16     H83 #26        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.2941


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   N1 #7      C4     3    9    3    1     119.414    111.488      7.926      1.567      1.204
 C4   N2 #8      C5     3   40    1    0     124.579    118.319      6.260      0.827      1.007
 C4   N2 #8      C7     3   40    1    0     120.106    118.319      1.787      0.070      1.007
 C5   N2 #8      C7     1   40    1    0     115.293    113.703      1.590      0.058      1.064
 CL1  C1 #9      O1    12    3    7    0     122.617    130.049     -7.432      1.253      0.984
 CL1  C1 #9      C2    12    3    1    0     113.647    113.972     -0.325      0.002      1.007
 O1   C1 #9      C2     7    3    1    0     123.705    124.410     -0.705      0.010      0.938
 CL2  C2 #10     CL3   12    1   12    0     107.214    110.422     -3.208      0.253      1.096
 CL2  C2 #10     C1    12    1    3    0     110.315    106.064      4.251      0.437      1.136
 CL2  C2 #10     C3    12    1    3    0     107.828    106.064      1.764      0.077      1.136
 CL3  C2 #10     C1    12    1    3    0     108.072    106.064      2.008      0.099      1.136
 CL3  C2 #10     C3    12    1    3    0     111.361    106.064      5.297      0.673      1.136
 C1   C2 #10     C3     3    1    3    0     111.954    111.746      0.208      0.001      0.974
 O2   C3 #11     N1     7    3    9    1     122.012    127.084     -5.072      0.670      1.147
 O2   C3 #11     C2     7    3    1    0     123.316    124.410     -1.094      0.025      0.938
 N1   C3 #11     C2     9    3    1    1     114.490    115.132     -0.642      0.009      1.038
 CL4  C4 #12     N1    12    3    9    0     121.476    118.046      3.430      0.266      1.056
 CL4  C4 #12     N2    12    3   40    0     116.889    115.284      1.605      0.061      1.095
 N1   C4 #12     N2     9    3   40    0     121.610    128.078     -6.468      0.809      0.844
 N2   C5 #13     C6    40    1    1    0     110.657    108.678      1.979      0.096      1.130
 N2   C5 #13     H51   40    1    5    0     110.074    109.870      0.204      0.001      0.719
 N2   C5 #13     H52   40    1    5    0     111.634    109.870      1.764      0.048      0.719
 C6   C5 #13     H51    1    1    5    0     108.726    110.549     -1.823      0.047      0.636
 C6   C5 #13     H52    1    1    5    0     110.569    110.549      0.020      0.000      0.636
 H51  C5 #13     H52    5    1    5    0     105.000    108.836     -3.836      0.171      0.516
 C5   C6 #14     H61    1    1    5    0     111.664    110.549      1.115      0.017      0.636
 C5   C6 #14     H62    1    1    5    0     110.229    110.549     -0.320      0.001      0.636
 C5   C6 #14     H63    1    1    5    0     111.035    110.549      0.486      0.003      0.636
 H61  C6 #14     H62    5    1    5    0     108.088    108.836     -0.748      0.006      0.516
 H61  C6 #14     H63    5    1    5    0     107.623    108.836     -1.213      0.017      0.516
 H62  C6 #14     H63    5    1    5    0     108.065    108.836     -0.771      0.007      0.516
 N2   C7 #15     C8    40    1    1    0     110.643    108.678      1.965      0.094      1.130
 N2   C7 #15     H71   40    1    5    0     110.764    109.870      0.894      0.013      0.719
 N2   C7 #15     H72   40    1    5    0     110.386    109.870      0.516      0.004      0.719
 C8   C7 #15     H71    1    1    5    0     110.041    110.549     -0.508      0.004      0.636
 C8   C7 #15     H72    1    1    5    0     109.234    110.549     -1.315      0.024      0.636
 H71  C7 #15     H72    5    1    5    0     105.649    108.836     -3.187      0.117      0.516
 C7   C8 #16     H81    1    1    5    0     111.400    110.549      0.851      0.010      0.636
 C7   C8 #16     H82    1    1    5    0     110.254    110.549     -0.295      0.001      0.636
 C7   C8 #16     H83    1    1    5    0     111.105    110.549      0.556      0.004      0.636
 H81  C8 #16     H82    5    1    5    0     108.071    108.836     -0.765      0.007      0.516
 H81  C8 #16     H83    5    1    5    0     107.737    108.836     -1.099      0.014      0.516
 H82  C8 #16     H83    5    1    5    0     108.145    108.836     -0.691      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.8787


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   N1 #7      C4     3    9    3    1     119.414      7.926      0.014      0.083      0.300
 C4   N1 #7      C3     3    9    3    1     119.414      7.926      0.011      0.063      0.300
 C4   N2 #8      C5     3   40    1    0     124.579      6.260      0.018      0.083      0.300
 C5   N2 #8      C4     1   40    3    0     124.579      6.260      0.019      0.089      0.300
 C4   N2 #8      C7     3   40    1    0     120.106      1.787      0.018      0.024      0.300
 C7   N2 #8      C4     1   40    3    0     120.106      1.787      0.022      0.029      0.300
 C5   N2 #8      C7     1   40    1    0     115.293      1.590      0.019      0.023      0.300
 C7   N2 #8      C5     1   40    1    0     115.293      1.590      0.022      0.026      0.300
 CL1  C1 #9      O1    12    3    7    0     122.617     -7.432      0.044     -0.407      0.500
 O1   C1 #9      CL1    7    3   12    0     122.617     -7.432      0.009     -0.051      0.300
 CL1  C1 #9      C2    12    3    1    0     113.647     -0.325      0.044     -0.018      0.500
 C2   C1 #9      CL1    1    3   12    0     113.647     -0.325      0.031     -0.008      0.300
 O1   C1 #9      C2     7    3    1    0     123.705     -0.705      0.009     -0.014      0.856
 C2   C1 #9      O1     1    3    7    0     123.705     -0.705      0.031     -0.009      0.154
 CL2  C2 #10     CL3   12    1   12    0     107.214     -3.208      0.031     -0.127      0.508
 CL3  C2 #10     CL2   12    1   12    0     107.214     -3.208      0.023     -0.096      0.508
 CL2  C2 #10     C1    12    1    3    0     110.315      4.251      0.031      0.166      0.500
 C1   C2 #10     CL2    3    1   12    0     110.315      4.251      0.031      0.101      0.300
 CL2  C2 #10     C3    12    1    3    0     107.828      1.764      0.031      0.069      0.500
 C3   C2 #10     CL2    3    1   12    0     107.828      1.764      0.038      0.051      0.300
 CL3  C2 #10     C1    12    1    3    0     108.072      2.008      0.023      0.059      0.500
 C1   C2 #10     CL3    3    1   12    0     108.072      2.008      0.031      0.048      0.300
 CL3  C2 #10     C3    12    1    3    0     111.361      5.297      0.023      0.156      0.500
 C3   C2 #10     CL3    3    1   12    0     111.361      5.297      0.038      0.152      0.300
 C1   C2 #10     C3     3    1    3    0     111.954      0.208      0.031      0.005      0.300
 C3   C2 #10     C1     3    1    3    0     111.954      0.208      0.038      0.006      0.300
 O2   C3 #11     N1     7    3    9    2     122.012     -5.072      0.007     -0.025      0.300
 N1   C3 #11     O2     9    3    7    2     122.012     -5.072      0.014     -0.053      0.300
 O2   C3 #11     C2     7    3    1    0     123.316     -1.094      0.007     -0.016      0.856
 C2   C3 #11     O2     1    3    7    0     123.316     -1.094      0.038     -0.016      0.154
 N1   C3 #11     C2     9    3    1    2     114.490     -0.642      0.014     -0.007      0.300
 C2   C3 #11     N1     1    3    9    2     114.490     -0.642      0.038     -0.018      0.300
 CL4  C4 #12     N1    12    3    9    0     121.476      3.430      0.015      0.064      0.500
 N1   C4 #12     CL4    9    3   12    0     121.476      3.430      0.011      0.027      0.300
 CL4  C4 #12     N2    12    3   40    0     116.889      1.605      0.015      0.030      0.500
 N2   C4 #12     CL4   40    3   12    0     116.889      1.605      0.018      0.021      0.300
 N1   C4 #12     N2     9    3   40    0     121.610     -6.468      0.011     -0.117      0.680
 N2   C4 #12     N1    40    3    9    0     121.610     -6.468      0.018     -0.074      0.260
 N2   C5 #13     C6    40    1    1    0     110.657      1.979      0.019      0.028      0.300
 C6   C5 #13     N2     1    1   40    0     110.657      1.979      0.013      0.020      0.300
 N2   C5 #13     H51   40    1    5    0     110.074      0.204      0.019      0.003      0.335
 H51  C5 #13     N2     5    1   40    0     110.074      0.204      0.004      0.000      0.023
 N2   C5 #13     H52   40    1    5    0     111.634      1.764      0.019      0.028      0.335
 H52  C5 #13     N2     5    1   40    0     111.634      1.764      0.002      0.000      0.023
 C6   C5 #13     H51    1    1    5    0     108.726     -1.823      0.013     -0.014      0.227
 H51  C5 #13     C6     5    1    1    0     108.726     -1.823      0.004     -0.001      0.070
 C6   C5 #13     H52    1    1    5    0     110.569      0.020      0.013      0.000      0.227
 H52  C5 #13     C6     5    1    1    0     110.569      0.020      0.002      0.000      0.070
 H51  C5 #13     H52    5    1    5    0     105.000     -3.836      0.004     -0.005      0.115
 H52  C5 #13     H51    5    1    5    0     105.000     -3.836      0.002     -0.002      0.115
 C5   C6 #14     H61    1    1    5    0     111.664      1.115      0.013      0.008      0.227
 H61  C6 #14     C5     5    1    1    0     111.664      1.115      0.001      0.000      0.070
 C5   C6 #14     H62    1    1    5    0     110.229     -0.320      0.013     -0.002      0.227
 H62  C6 #14     C5     5    1    1    0     110.229     -0.320      0.001      0.000      0.070
 C5   C6 #14     H63    1    1    5    0     111.035      0.486      0.013      0.004      0.227
 H63  C6 #14     C5     5    1    1    0     111.035      0.486      0.002      0.000      0.070
 H61  C6 #14     H62    5    1    5    0     108.088     -0.748      0.001      0.000      0.115
 H62  C6 #14     H61    5    1    5    0     108.088     -0.748      0.001      0.000      0.115
 H61  C6 #14     H63    5    1    5    0     107.623     -1.213      0.001      0.000      0.115
 H63  C6 #14     H61    5    1    5    0     107.623     -1.213      0.002     -0.001      0.115
 H62  C6 #14     H63    5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H63  C6 #14     H62    5    1    5    0     108.065     -0.771      0.002      0.000      0.115
 N2   C7 #15     C8    40    1    1    0     110.643      1.965      0.022      0.032      0.300
 C8   C7 #15     N2     1    1   40    0     110.643      1.965      0.013      0.019      0.300
 N2   C7 #15     H71   40    1    5    0     110.764      0.894      0.022      0.016      0.335
 H71  C7 #15     N2     5    1   40    0     110.764      0.894      0.003      0.000      0.023
 N2   C7 #15     H72   40    1    5    0     110.386      0.516      0.022      0.009      0.335
 H72  C7 #15     N2     5    1   40    0     110.386      0.516      0.004      0.000      0.023
 C8   C7 #15     H71    1    1    5    0     110.041     -0.508      0.013     -0.004      0.227
 H71  C7 #15     C8     5    1    1    0     110.041     -0.508      0.003      0.000      0.070
 C8   C7 #15     H72    1    1    5    0     109.234     -1.315      0.013     -0.010      0.227
 H72  C7 #15     C8     5    1    1    0     109.234     -1.315      0.004     -0.001      0.070
 H71  C7 #15     H72    5    1    5    0     105.649     -3.187      0.003     -0.003      0.115
 H72  C7 #15     H71    5    1    5    0     105.649     -3.187      0.004     -0.004      0.115
 C7   C8 #16     H81    1    1    5    0     111.400      0.851      0.013      0.006      0.227
 H81  C8 #16     C7     5    1    1    0     111.400      0.851      0.002      0.000      0.070
 C7   C8 #16     H82    1    1    5    0     110.254     -0.295      0.013     -0.002      0.227
 H82  C8 #16     C7     5    1    1    0     110.254     -0.295      0.001      0.000      0.070
 C7   C8 #16     H83    1    1    5    0     111.105      0.556      0.013      0.004      0.227
 H83  C8 #16     C7     5    1    1    0     111.105      0.556      0.002      0.000      0.070
 H81  C8 #16     H82    5    1    5    0     108.071     -0.765      0.002      0.000      0.115
 H82  C8 #16     H81    5    1    5    0     108.071     -0.765      0.001      0.000      0.115
 H81  C8 #16     H83    5    1    5    0     107.737     -1.099      0.002     -0.001      0.115
 H83  C8 #16     H81    5    1    5    0     107.737     -1.099      0.002     -0.001      0.115
 H82  C8 #16     H83    5    1    5    0     108.145     -0.691      0.001      0.000      0.115
 H83  C8 #16     H82    5    1    5    0     108.145     -0.691      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4455


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N2   C5   C7 #15         3 40  1  1        -1.555       0.000     -0.005
 C4   N2   C7   C5 #13         3 40  1  1         1.480       0.000     -0.005
 C5   N2   C7   C4 #12         1 40  1  3        -1.416       0.000     -0.005
 CL1  C1   O1   C2 #10        12  3  7  1        -1.781       0.009      0.130
 CL1  C1   C2   O1 #5         12  3  1  7         1.637       0.008      0.130
 O1   C1   C2   CL1 #1         7  3  1 12        -1.803       0.009      0.130
 O2   C3   N1   C2 #10         7  3  9  1        -4.312       0.053      0.130
 O2   C3   C2   N1 #7          7  3  1  9         4.375       0.055      0.130
 N1   C3   C2   O2 #6          9  3  1  7        -4.017       0.046      0.130
 CL4  C4   N1   N2 #8         12  3  9 40        -1.596       0.007      0.130
 CL4  C4   N2   N1 #7         12  3 40  9         1.526       0.007      0.130
 N1   C4   N2   CL4 #4         9  3 40 12        -1.599       0.007      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1999


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #9      C2 #10     CL2      12   3   1  12     0     170.811     0.027   0.000   0.400   0.300
 CL1  C1 #9      C2 #10     CL3      12   3   1  12     0     -72.270     0.393   0.000   0.400   0.300
 CL1  C1 #9      C2 #10     C3       12   3   1   3     0      50.730     0.257   0.000   0.400   0.300
 CL2  C2 #10     C1 #9      O1       12   1   3   7     0     -11.158     0.382   0.000   0.400   0.400
 CL2  C2 #10     C3 #11     O2       12   1   3   7     0     119.827     0.701   0.000   0.400   0.400
 CL2  C2 #10     C3 #11     N1       12   1   3   9     2     -64.982     0.416   0.000   0.500   0.350
 CL3  C2 #10     C1 #9      O1       12   1   3   7     0     105.762     0.717   0.000   0.400   0.400
 CL3  C2 #10     C3 #11     O2       12   1   3   7     0       2.467     0.399   0.000   0.400   0.400
 CL3  C2 #10     C3 #11     N1       12   1   3   9     2     177.658     0.002   0.000   0.500   0.350
 CL4  C4 #12     N1 #7      C3       12   3   9   3     0      -3.185     0.049   0.000  16.000   0.000
 CL4  C4 #12     N2 #8      C5       12   3  40   1     0       2.417     0.007   0.000   3.900   0.000
 CL4  C4 #12     N2 #8      C7       12   3  40   1     0    -179.381     0.000   0.000   3.900   0.000
 O1   C1 #9      C2 #10     C3        7   3   1   3     0    -131.239     0.593   0.000   0.400   0.400
 O2   C3 #11     N1 #7      C4        7   3   9   3     1     -66.377     1.511   0.000   1.800   0.000
 O2   C3 #11     C2 #10     C1        7   3   1   3     0    -118.650     0.708   0.000   0.400   0.400
 N1   C3 #11     C2 #10     C1        9   3   1   3     2      56.541     0.351   0.000   0.500   0.350
 N1   C4 #12     N2 #8      C5        9   3  40   1     0    -179.376     0.000   0.000   3.900   0.000
 N1   C4 #12     N2 #8      C7        9   3  40   1     0      -1.173     0.002   0.000   3.900   0.000
 N2   C4 #12     N1 #7      C3       40   3   9   3     0     178.689     0.008   0.000  16.000   0.000
 N2   C5 #13     C6 #14     H61      40   1   1   5     0      60.588     0.000   0.000   0.000   0.300
 N2   C5 #13     C6 #14     H62      40   1   1   5     0    -179.252     0.000   0.000   0.000   0.300
 N2   C5 #13     C6 #14     H63      40   1   1   5     0     -59.531     0.000   0.000   0.000   0.300
 N2   C7 #15     C8 #16     H81      40   1   1   5     0      60.826     0.000   0.000   0.000   0.300
 N2   C7 #15     C8 #16     H82      40   1   1   5     0    -179.191     0.000   0.000   0.000   0.300
 N2   C7 #15     C8 #16     H83      40   1   1   5     0     -59.307     0.000   0.000   0.000   0.300
 C2   C3 #11     N1 #7      C4        1   3   9   3     1     118.362     1.394   0.000   1.800   0.000
 C4   N2 #8      C5 #13     C6        3  40   1   1     0     -87.965     0.112   0.000   0.000   0.250
 C4   N2 #8      C5 #13     H51       3  40   1   5     0     151.831     0.113   0.000   0.000   0.250
 C4   N2 #8      C5 #13     H52       3  40   1   5     0      35.640     0.089   0.000   0.000   0.250
 C4   N2 #8      C7 #15     C8        3  40   1   1     0     -84.528     0.090   0.000   0.000   0.250
 C4   N2 #8      C7 #15     H71       3  40   1   5     0      37.780     0.075   0.000   0.000   0.250
 C4   N2 #8      C7 #15     H72       3  40   1   5     0     154.438     0.096   0.000   0.000   0.250
 C5   N2 #8      C7 #15     C8        1  40   1   1     0      93.835     0.150   0.000   0.000   0.250
 C5   N2 #8      C7 #15     H71       1  40   1   5     0    -143.857     0.165   0.000   0.000   0.250
 C5   N2 #8      C7 #15     H72       1  40   1   5     0     -27.199     0.143   0.000   0.000   0.250
 C6   C5 #13     N2 #8      C7        1   1  40   1     0      93.755     0.149   0.000   0.000   0.250
 C7   N2 #8      C5 #13     H51       1  40   1   5     0     -26.449     0.148   0.000   0.000   0.250
 C7   N2 #8      C5 #13     H52       1  40   1   5     0    -142.640     0.172   0.000   0.000   0.250
 H51  C5 #13     C6 #14     H61       5   1   1   5     0    -178.407     0.000   0.284  -1.386   0.314
 H51  C5 #13     C6 #14     H62       5   1   1   5     0     -58.247    -0.785   0.284  -1.386   0.314
 H51  C5 #13     C6 #14     H63       5   1   1   5     0      61.475    -0.860   0.284  -1.386   0.314
 H52  C5 #13     C6 #14     H61       5   1   1   5     0     -63.628    -0.905   0.284  -1.386   0.314
 H52  C5 #13     C6 #14     H62       5   1   1   5     0      56.532    -0.742   0.284  -1.386   0.314
 H52  C5 #13     C6 #14     H63       5   1   1   5     0     176.253    -0.003   0.284  -1.386   0.314
 H71  C7 #15     C8 #16     H81       5   1   1   5     0     -61.904    -0.869   0.284  -1.386   0.314
 H71  C7 #15     C8 #16     H82       5   1   1   5     0      58.079    -0.781   0.284  -1.386   0.314
 H71  C7 #15     C8 #16     H83       5   1   1   5     0     177.963    -0.001   0.284  -1.386   0.314
 H72  C7 #15     C8 #16     H81       5   1   1   5     0    -177.459    -0.001   0.284  -1.386   0.314
 H72  C7 #15     C8 #16     H82       5   1   1   5     0     -57.476    -0.766   0.284  -1.386   0.314
 H72  C7 #15     C8 #16     H83       5   1   1   5     0      62.408    -0.880   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.8301


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     4.050    20.498    55.679   -35.182   -19.278     2.830

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      4.358   -0.243    0.121   -0.364    3.425  4.089  0.276 
 CL3 #3     CL1 #1      3.406    0.737    2.550   -1.813    4.368  4.089  0.276 
 CL4 #4     CL2 #2      3.739   -0.143    0.847   -0.990    5.312  4.089  0.276 
 CL4 #4     CL3 #3      5.005   -0.127    0.019   -0.146    3.982  4.089  0.276 
 O1 #5      CL2 #2      2.922    1.676    3.197   -1.521   13.853  3.845  0.128 
 O1 #5      CL3 #3      3.543   -0.080    0.358   -0.438   11.457  3.845  0.128 
 O2 #6      CL1 #1      3.626   -0.107    0.269   -0.377   10.762  3.845  0.128 
 O2 #6      CL2 #2      3.655   -0.114    0.244   -0.357   11.111  3.845  0.128 
 O2 #6      CL3 #3      2.932    1.598    3.085   -1.487   13.806  3.845  0.128 
 O2 #6      CL4 #4      3.061    0.829    1.956   -1.127   12.715  3.845  0.128 
 N1 #7      CL1 #1      3.507    0.007    0.605   -0.597   12.896  3.952  0.137 
 N1 #7      CL2 #2      3.121    1.012    2.281   -1.269   15.055  3.952  0.137 
 N1 #7      CL3 #3      4.019   -0.135    0.111   -0.246   11.731  3.952  0.137 
 N1 #7      O1 #5       3.730   -0.070    0.055   -0.126   33.099  3.655  0.072 
 N2 #8      CL2 #2      4.585   -0.090    0.023   -0.113   16.377  3.995  0.139 
 N2 #8      O2 #6       4.229   -0.047    0.013   -0.060   34.863  3.717  0.070 
 C1 #9      O2 #6       3.484   -0.042    0.180   -0.222  -28.840  3.776  0.066 
 C1 #9      N1 #7       2.958    0.900    1.717   -0.816  -39.298  3.892  0.069 
 C2 #10     CL4 #4      3.938   -0.135    0.175   -0.309  -12.216  4.017  0.136 
 C3 #11     CL1 #1      3.092    1.602    3.141   -1.539  -11.928  4.038  0.136 
 C3 #11     CL4 #4      2.895    3.702    6.048   -2.347  -12.728  4.038  0.136 
 C3 #11     O1 #5       3.564   -0.055    0.136   -0.192  -28.284  3.776  0.066 
 C3 #11     N2 #8       3.604   -0.037    0.212   -0.249  -38.683  3.938  0.070 
 C4 #12     CL1 #1      4.808   -0.073    0.014   -0.087  -10.129  4.038  0.136 
 C4 #12     CL2 #2      3.566    0.024    0.638   -0.614  -18.884  4.038  0.136 
 C4 #12     CL3 #3      4.923   -0.064    0.010   -0.074  -13.729  4.038  0.136 
 C4 #12     O2 #6       2.922    0.661    1.352   -0.691  -33.862  3.776  0.066 
 C4 #12     C1 #9       4.143   -0.064    0.041   -0.105   40.320  3.984  0.068 
 C4 #12     C2 #10      3.428    0.055    0.403   -0.347   35.645  3.961  0.068 
 C5 #13     CL4 #4      3.021    2.043    3.765   -1.722   -6.257  4.017  0.136 
 C5 #13     N1 #7       3.710   -0.065    0.117   -0.182  -16.159  3.867  0.069 
 C6 #14     CL4 #4      3.538    0.034    0.655   -0.622    0.000  4.017  0.136 
 C6 #14     N1 #7       4.452   -0.044    0.011   -0.055    0.000  3.867  0.069 
 C6 #14     C4 #12      3.316    0.160    0.591   -0.431    0.000  3.961  0.068 
 C7 #15     CL4 #4      4.044   -0.136    0.125   -0.260   -4.693  4.017  0.136 
 C7 #15     N1 #7       2.810    1.601    2.693   -1.092  -21.244  3.867  0.069 
 C7 #15     C3 #11      4.187   -0.061    0.033   -0.094   20.826  3.961  0.068 
 C7 #15     C6 #14      3.308    0.147    0.568   -0.421    0.000  3.938  0.068 
 C8 #16     CL4 #4      4.753   -0.075    0.015   -0.090    0.000  4.017  0.136 
 C8 #16     N1 #7       3.361    0.045    0.391   -0.345    0.000  3.867  0.069 
 C8 #16     C4 #12      3.230    0.285    0.795   -0.510    0.000  3.961  0.068 
 C8 #16     C5 #13      3.309    0.146    0.566   -0.421    0.000  3.938  0.068 
 C8 #16     C6 #14      4.495   -0.045    0.012   -0.057    0.000  3.938  0.068 
 H51 #17    CL4 #4      4.038   -0.043    0.018   -0.061    0.000  3.713  0.053 
 H51 #17    C4 #12      3.370   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H51 #17    C7 #15      2.543    0.895    1.424   -0.529    0.000  3.599  0.028 
 H51 #17    C8 #16      3.065    0.041    0.201   -0.160    0.000  3.599  0.028 
 H52 #18    CL4 #4      2.674    1.351    2.228   -0.877    0.000  3.713  0.053 
 H52 #18    C4 #12      2.740    0.398    0.739   -0.341    0.000  3.633  0.027 
 H52 #18    C7 #15      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H61 #19    CL4 #4      3.022    0.229    0.629   -0.401    0.000  3.713  0.053 
 H61 #19    N2 #8       2.740    0.329    0.655   -0.326    0.000  3.563  0.030 
 H61 #19    C4 #12      3.145    0.022    0.163   -0.140    0.000  3.633  0.027 
 H61 #19    C7 #15      3.802   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H61 #19    H51 #17     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H61 #19    H52 #18     2.548    0.025    0.141   -0.117    0.000  2.970  0.022 
 H62 #20    N2 #8       3.404   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H62 #20    H51 #17     2.466    0.062    0.206   -0.144    0.000  2.970  0.022 
 H62 #20    H52 #18     2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H63 #21    N2 #8       2.723    0.360    0.699   -0.340    0.000  3.563  0.030 
 H63 #21    C4 #12      3.714   -0.027    0.021   -0.047    0.000  3.633  0.027 
 H63 #21    C7 #15      3.107    0.025    0.172   -0.146    0.000  3.599  0.028 
 H63 #21    H51 #17     2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H63 #21    H52 #18     3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H71 #22    N1 #7       2.544    0.691    1.171   -0.480    0.000  3.489  0.031 
 H71 #22    C3 #11      3.851   -0.025    0.013   -0.037    0.000  3.633  0.027 
 H71 #22    C4 #12      2.657    0.587    1.002   -0.415    0.000  3.633  0.027 
 H71 #22    C5 #13      3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H72 #23    C4 #12      3.348   -0.017    0.077   -0.094    0.000  3.633  0.027 
 H72 #23    C5 #13      2.553    0.857    1.373   -0.516    0.000  3.599  0.028 
 H72 #23    C6 #14      3.068    0.040    0.198   -0.159    0.000  3.599  0.028 
 H72 #23    H51 #17     2.328    0.178    0.388   -0.209    0.000  2.970  0.022 
 H72 #23    H63 #21     2.602    0.009    0.111   -0.102    0.000  2.970  0.022 
 H81 #24    N1 #7       2.886    0.097    0.311   -0.214    0.000  3.489  0.031 
 H81 #24    N2 #8       2.739    0.330    0.657   -0.327    0.000  3.563  0.030 
 H81 #24    C4 #12      3.031    0.070    0.249   -0.178    0.000  3.633  0.027 
 H81 #24    C5 #13      3.802   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H81 #24    H71 #22     2.526    0.033    0.156   -0.124    0.000  2.970  0.022 
 H81 #24    H72 #23     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H82 #25    N2 #8       3.406   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H82 #25    H71 #22     2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H82 #25    H72 #23     2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 H83 #26    N2 #8       2.723    0.359    0.698   -0.339    0.000  3.563  0.030 
 H83 #26    C4 #12      3.646   -0.027    0.026   -0.054    0.000  3.633  0.027 
 H83 #26    C5 #13      3.108    0.025    0.171   -0.146    0.000  3.599  0.028 
 H83 #26    H51 #17     2.604    0.008    0.110   -0.102    0.000  2.970  0.022 
 H83 #26    H71 #22     3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H83 #26    H72 #23     2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIDYOE

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         6    O4 #4         7
 O5 #5         6    N2 #6         9    C3 #7         3    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        3
 C9 #13        1    H2 #14       21    H3 #15       21    H31 #16       5
 H41 #17       5    H42 #18       5    H5 #19        5    H6 #20        5
 H7 #21        5    H91 #22       5    H92 #23       5    H93 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     O3 #3       OR     O4 #4       O=CO
 O5 #5       OC=O   N2 #6       N=C    C3 #7       C=N    C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      COO 
 C9 #13      CR     H2 #14      HOR    H3 #15      HOR    H31 #16     HC  
 H41 #17     HC     H42 #18     HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H91 #22     HC     H92 #23     HC     H93 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.217    O2 #2     -0.680    O3 #3     -0.680    O4 #4     -0.570
 O5 #5     -0.430    N2 #6     -0.513    C3 #7      0.329    C4 #8      0.061
 C5 #9      0.280    C6 #10     0.280    C7 #11     0.341    C8 #12     0.659
 C9 #13     0.280    H2 #14     0.400    H3 #15     0.400    H31 #16    0.060
 H41 #17    0.000    H42 #18    0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    N2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H2 #14     0.000    H3 #15     0.000    H31 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     60.09139
 
 Bond Stretching          1.91836
 Angle Bending            5.78200
 Out-of-Plane Bending     0.10647
 Stretch-Bend             0.39575
 Bond Torsion
     Rotatable Bonds      3.36388
     Ring Bonds           4.01386
     Total Torsion        7.37773
 Nonbonded
     vdW Repulsion       32.74116
     vdW Attraction     -19.98751
     Net vdW             12.75365
 Electrostatic           31.75744
 
     RMS gradient =  1.66E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N2 #6          6    9     0      1.415    1.395    0.020     0.128     4.491
 O1 #1      C5 #9          6    1     0      1.436    1.418    0.018     0.116     5.047
 O2 #2      C6 #10         6    1     0      1.441    1.418    0.023     0.186     5.047
 O2 #2      H2 #14         6   21     0      0.981    0.972    0.009     0.041     7.794
 O3 #3      C7 #11         6    1     0      1.438    1.418    0.020     0.139     5.047
 O3 #3      H3 #15         6   21     0      0.978    0.972    0.006     0.019     7.794
 O4 #4      C8 #12         7    3     0      1.223    1.222    0.001     0.001    12.950
 O5 #5      C8 #12         6    3     0      1.370    1.355    0.015     0.089     5.801
 O5 #5      C9 #13         6    1     0      1.429    1.418    0.011     0.043     5.047
 N2 #6      C3 #7          9    3     0      1.289    1.290   -0.001     0.001    10.077
 C3 #7      C4 #8          3    1     0      1.478    1.492   -0.014     0.057     4.190
 C3 #7      H31 #16        3    5     0      1.099    1.101   -0.002     0.002     4.650
 C4 #8      C5 #9          1    1     0      1.514    1.508    0.006     0.010     4.258
 C4 #8      H41 #17        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C4 #8      H42 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      C6 #10         1    1     0      1.540    1.508    0.032     0.297     4.258
 C5 #9      H5 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #10     C7 #11         1    1     0      1.538    1.508    0.030     0.261     4.258
 C6 #10     H6 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #11     C8 #12         1    3     0      1.535    1.492    0.043     0.519     4.190
 C7 #11     H7 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #13     H91 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     H92 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     H93 #24        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.9184


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   O1 #1      C5     9    6    1    0     107.902    106.496      1.406      0.070      1.628
 C6   O2 #2      H2     1    6   21    0     105.278    106.503     -1.225      0.026      0.793
 C7   O3 #3      H3     1    6   21    0     105.548    106.503     -0.955      0.016      0.793
 C8   O5 #5      C9     3    6    1    0     113.749    108.055      5.694      0.630      0.923
 O1   N2 #6      C3     6    9    3    0     106.702    106.872     -0.170      0.001      1.579
 N2   C3 #7      C4     9    3    1    0     115.595    119.788     -4.193      0.388      0.978
 N2   C3 #7      H31    9    3    5    0     123.464    119.491      3.973      0.210      0.623
 C4   C3 #7      H31    1    3    5    0     120.893    117.280      3.613      0.225      0.808
 C3   C4 #8      C5     3    1    1    0      98.230    107.517     -9.287      1.564      0.777
 C3   C4 #8      H41    3    1    5    0     112.110    108.385      3.725      0.193      0.650
 C3   C4 #8      H42    3    1    5    0     108.196    108.385     -0.189      0.001      0.650
 C5   C4 #8      H41    1    1    5    0     115.196    110.549      4.647      0.291      0.636
 C5   C4 #8      H42    1    1    5    0     112.674    110.549      2.125      0.062      0.636
 H41  C4 #8      H42    5    1    5    0     109.806    108.836      0.970      0.011      0.516
 O1   C5 #9      C4     6    1    1    0     104.597    108.133     -3.536      0.279      0.992
 O1   C5 #9      C6     6    1    1    0     109.996    108.133      1.863      0.074      0.992
 O1   C5 #9      H5     6    1    5    0     109.174    108.577      0.597      0.006      0.781
 C4   C5 #9      C6     1    1    1    0     113.248    109.608      3.640      0.241      0.851
 C4   C5 #9      H5     1    1    5    0     109.566    110.549     -0.983      0.014      0.636
 C6   C5 #9      H5     1    1    5    0     110.079    110.549     -0.470      0.003      0.636
 O2   C6 #10     C5     6    1    1    0     108.424    108.133      0.291      0.002      0.992
 O2   C6 #10     C7     6    1    1    0     109.174    108.133      1.041      0.023      0.992
 O2   C6 #10     H6     6    1    5    0     107.913    108.577     -0.664      0.008      0.781
 C5   C6 #10     C7     1    1    1    0     111.311    109.608      1.703      0.053      0.851
 C5   C6 #10     H6     1    1    5    0     109.446    110.549     -1.103      0.017      0.636
 C7   C6 #10     H6     1    1    5    0     110.486    110.549     -0.063      0.000      0.636
 O3   C7 #11     C6     6    1    1    0     107.476    108.133     -0.657      0.009      0.992
 O3   C7 #11     C8     6    1    3    0     113.203    104.112      9.091      0.896      0.528
 O3   C7 #11     H7     6    1    5    0     107.908    108.577     -0.669      0.008      0.781
 C6   C7 #11     C8     1    1    3    0     110.368    107.517      2.851      0.136      0.777
 C6   C7 #11     H7     1    1    5    0     111.944    110.549      1.395      0.027      0.636
 C8   C7 #11     H7     3    1    5    0     105.989    108.385     -2.396      0.083      0.650
 O4   C8 #12     O5     7    3    6    0     124.754    124.425      0.329      0.003      1.155
 O4   C8 #12     C7     7    3    1    0     125.700    124.410      1.290      0.034      0.938
 O5   C8 #12     C7     6    3    1    0     109.474    109.716     -0.242      0.001      1.043
 O5   C9 #13     H91    6    1    5    0     108.013    108.577     -0.564      0.005      0.781
 O5   C9 #13     H92    6    1    5    0     110.553    108.577      1.976      0.066      0.781
 O5   C9 #13     H93    6    1    5    0     110.434    108.577      1.857      0.058      0.781
 H91  C9 #13     H92    5    1    5    0     108.438    108.836     -0.398      0.002      0.516
 H91  C9 #13     H93    5    1    5    0     108.469    108.836     -0.367      0.002      0.516
 H92  C9 #13     H93    5    1    5    0     110.842    108.836      2.006      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.7820


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   O1 #1      C5     9    6    1    0     107.902      1.406      0.020      0.021      0.300
 C5   O1 #1      N2     1    6    9    0     107.902      1.406      0.018      0.019      0.300
 C6   O2 #2      H2     1    6   21    0     105.278     -1.225      0.023     -0.018      0.256
 H2   O2 #2      C6    21    6    1    0     105.278     -1.225      0.009     -0.004      0.143
 C7   O3 #3      H3     1    6   21    0     105.548     -0.955      0.020     -0.012      0.256
 H3   O3 #3      C7    21    6    1    0     105.548     -0.955      0.006     -0.002      0.143
 C8   O5 #5      C9     3    6    1    0     113.749      5.694      0.015      0.053      0.252
 C9   O5 #5      C8     1    6    3    0     113.749      5.694      0.011     -0.024     -0.153
 O1   N2 #6      C3     6    9    3    0     106.702     -0.170      0.020     -0.003      0.300
 C3   N2 #6      O1     3    9    6    0     106.702     -0.170     -0.001      0.000      0.300
 N2   C3 #7      C4     9    3    1    0     115.595     -4.193     -0.001      0.003      0.300
 C4   C3 #7      N2     1    3    9    0     115.595     -4.193     -0.014      0.043      0.300
 N2   C3 #7      H31    9    3    5    0     123.464      3.973     -0.001     -0.007      0.669
 H31  C3 #7      N2     5    3    9    0     123.464      3.973     -0.002     -0.001      0.037
 C4   C3 #7      H31    1    3    5    0     120.893      3.613     -0.014     -0.040      0.321
 H31  C3 #7      C4     5    3    1    0     120.893      3.613     -0.002     -0.004      0.183
 C3   C4 #8      C5     3    1    1    0      98.230     -9.287     -0.014      0.029      0.092
 C5   C4 #8      C3     1    1    3    0      98.230     -9.287      0.006     -0.028      0.211
 C3   C4 #8      H41    3    1    5    0     112.110      3.725     -0.014     -0.020      0.157
 H41  C4 #8      C3     5    1    3    0     112.110      3.725     -0.002     -0.002      0.115
 C3   C4 #8      H42    3    1    5    0     108.196     -0.189     -0.014      0.001      0.157
 H42  C4 #8      C3     5    1    3    0     108.196     -0.189      0.001      0.000      0.115
 C5   C4 #8      H41    1    1    5    0     115.196      4.647      0.006      0.015      0.227
 H41  C4 #8      C5     5    1    1    0     115.196      4.647     -0.002     -0.002      0.070
 C5   C4 #8      H42    1    1    5    0     112.674      2.125      0.006      0.007      0.227
 H42  C4 #8      C5     5    1    1    0     112.674      2.125      0.001      0.000      0.070
 H41  C4 #8      H42    5    1    5    0     109.806      0.970     -0.002     -0.001      0.115
 H42  C4 #8      H41    5    1    5    0     109.806      0.970      0.001      0.000      0.115
 O1   C5 #9      C4     6    1    1    0     104.597     -3.536      0.018     -0.068      0.417
 C4   C5 #9      O1     1    1    6    0     104.597     -3.536      0.006     -0.009      0.173
 O1   C5 #9      C6     6    1    1    0     109.996      1.863      0.018      0.036      0.417
 C6   C5 #9      O1     1    1    6    0     109.996      1.863      0.032      0.026      0.173
 O1   C5 #9      H5     6    1    5    0     109.174      0.597      0.018      0.012      0.436
 H5   C5 #9      O1     5    1    6    0     109.174      0.597      0.003      0.000      0.013
 C4   C5 #9      C6     1    1    1    0     113.248      3.640      0.006      0.011      0.206
 C6   C5 #9      C4     1    1    1    0     113.248      3.640      0.032      0.061      0.206
 C4   C5 #9      H5     1    1    5    0     109.566     -0.983      0.006     -0.003      0.227
 H5   C5 #9      C4     5    1    1    0     109.566     -0.983      0.003     -0.001      0.070
 C6   C5 #9      H5     1    1    5    0     110.079     -0.470      0.032     -0.009      0.227
 H5   C5 #9      C6     5    1    1    0     110.079     -0.470      0.003      0.000      0.070
 O2   C6 #10     C5     6    1    1    0     108.424      0.291      0.023      0.007      0.417
 C5   C6 #10     O2     1    1    6    0     108.424      0.291      0.032      0.004      0.173
 O2   C6 #10     C7     6    1    1    0     109.174      1.041      0.023      0.025      0.417
 C7   C6 #10     O2     1    1    6    0     109.174      1.041      0.030      0.014      0.173
 O2   C6 #10     H6     6    1    5    0     107.913     -0.664      0.023     -0.017      0.436
 H6   C6 #10     O2     5    1    6    0     107.913     -0.664      0.003      0.000      0.013
 C5   C6 #10     C7     1    1    1    0     111.311      1.703      0.032      0.028      0.206
 C7   C6 #10     C5     1    1    1    0     111.311      1.703      0.030      0.026      0.206
 C5   C6 #10     H6     1    1    5    0     109.446     -1.103      0.032     -0.020      0.227
 H6   C6 #10     C5     5    1    1    0     109.446     -1.103      0.003     -0.001      0.070
 C7   C6 #10     H6     1    1    5    0     110.486     -0.063      0.030     -0.001      0.227
 H6   C6 #10     C7     5    1    1    0     110.486     -0.063      0.003      0.000      0.070
 O3   C7 #11     C6     6    1    1    0     107.476     -0.657      0.020     -0.014      0.417
 C6   C7 #11     O3     1    1    6    0     107.476     -0.657      0.030     -0.009      0.173
 O3   C7 #11     C8     6    1    3    0     113.203      9.091      0.020      0.208      0.456
 C8   C7 #11     O3     3    1    6    0     113.203      9.091      0.043     -0.036     -0.036
 O3   C7 #11     H7     6    1    5    0     107.908     -0.669      0.020     -0.015      0.436
 H7   C7 #11     O3     5    1    6    0     107.908     -0.669      0.002      0.000      0.013
 C6   C7 #11     C8     1    1    3    0     110.368      2.851      0.030      0.045      0.211
 C8   C7 #11     C6     3    1    1    0     110.368      2.851      0.043      0.029      0.092
 C6   C7 #11     H7     1    1    5    0     111.944      1.395      0.030      0.024      0.227
 H7   C7 #11     C6     5    1    1    0     111.944      1.395      0.002      0.001      0.070
 C8   C7 #11     H7     3    1    5    0     105.989     -2.396      0.043     -0.041      0.157
 H7   C7 #11     C8     5    1    3    0     105.989     -2.396      0.002     -0.002      0.115
 O4   C8 #12     O5     7    3    6    0     124.754      0.329      0.001      0.000      0.578
 O5   C8 #12     O4     6    3    7    0     124.754      0.329      0.015      0.006      0.494
 O4   C8 #12     C7     7    3    1    0     125.700      1.290      0.001      0.002      0.856
 C7   C8 #12     O4     1    3    7    0     125.700      1.290      0.043      0.022      0.154
 O5   C8 #12     C7     6    3    1    0     109.474     -0.242      0.015     -0.007      0.732
 C7   C8 #12     O5     1    3    6    0     109.474     -0.242      0.043     -0.009      0.338
 O5   C9 #13     H91    6    1    5    0     108.013     -0.564      0.011     -0.007      0.436
 H91  C9 #13     O5     5    1    6    0     108.013     -0.564      0.000      0.000      0.013
 O5   C9 #13     H92    6    1    5    0     110.553      1.976      0.011      0.024      0.436
 H92  C9 #13     O5     5    1    6    0     110.553      1.976      0.002      0.000      0.013
 O5   C9 #13     H93    6    1    5    0     110.434      1.857      0.011      0.022      0.436
 H93  C9 #13     O5     5    1    6    0     110.434      1.857      0.001      0.000      0.013
 H91  C9 #13     H92    5    1    5    0     108.438     -0.398      0.000      0.000      0.115
 H92  C9 #13     H91    5    1    5    0     108.438     -0.398      0.002      0.000      0.115
 H91  C9 #13     H93    5    1    5    0     108.469     -0.367      0.000      0.000      0.115
 H93  C9 #13     H91    5    1    5    0     108.469     -0.367      0.001      0.000      0.115
 H92  C9 #13     H93    5    1    5    0     110.842      2.006      0.002      0.001      0.115
 H93  C9 #13     H92    5    1    5    0     110.842      2.006      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3957


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C3   C4   H31 #16        9  3  1  5         2.081       0.012      0.130
 N2   C3   H31  C4 #8          9  3  5  1        -2.249       0.014      0.130
 C4   C3   H31  N2 #6          1  3  5  9         2.187       0.014      0.130
 O4   C8   O5   C7 #11         7  3  6  1         2.772       0.024      0.141
 O4   C8   C7   O5 #5          7  3  1  6        -2.804       0.024      0.141
 O5   C8   C7   O4 #4          6  3  1  7         2.415       0.018      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1065


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N2 #6      C3 #7      C4        6   9   3   1     5      -0.481     0.001   0.000  12.000   0.000
 O1   N2 #6      C3 #7      H31       6   9   3   5     0    -177.987     0.020   0.000  16.000   0.000
 O1   C5 #9      C4 #8      C3        6   1   1   3     5     -23.964     1.042   0.200  -0.800   1.500
 O1   C5 #9      C4 #8      H41       6   1   1   5     0    -143.196     0.508  -0.654   1.072   0.279
 O1   C5 #9      C4 #8      H42       6   1   1   5     0      89.763     0.881  -0.654   1.072   0.279
 O1   C5 #9      C6 #10     O2        6   1   1   6     0    -179.412     0.000   0.408   1.397   0.961
 O1   C5 #9      C6 #10     C7        6   1   1   1     0     -59.309     0.780  -0.688   1.757   0.477
 O1   C5 #9      C6 #10     H6        6   1   1   5     0      63.110     0.380  -0.654   1.072   0.279
 O2   C6 #10     C5 #9      C4        6   1   1   1     0      63.960     0.929  -0.688   1.757   0.477
 O2   C6 #10     C5 #9      H5        6   1   1   5     0     -59.072     0.294  -0.654   1.072   0.279
 O2   C6 #10     C7 #11     O3        6   1   1   6     0      44.656     1.186   0.408   1.397   0.961
 O2   C6 #10     C7 #11     C8        6   1   1   3     0     -79.226    -0.431  -0.679  -0.029   0.000
 O2   C6 #10     C7 #11     H7        6   1   1   5     0     162.976     0.129  -0.654   1.072   0.279
 O3   C7 #11     C6 #10     C5        6   1   1   1     0     -75.002     1.276  -0.688   1.757   0.477
 O3   C7 #11     C6 #10     H6        6   1   1   5     0     163.181     0.126  -0.654   1.072   0.279
 O3   C7 #11     C8 #12     O4        6   1   3   7     0    -160.216     0.038  -0.395   0.730  -0.139
 O3   C7 #11     C8 #12     O5        6   1   3   6     0      22.759     0.745   0.447   0.652   0.318
 O4   C8 #12     O5 #5      C9        7   3   6   1     0       2.377    -0.237   0.682   7.184  -0.935
 O4   C8 #12     C7 #11     C6        7   3   1   1     0     -39.708     0.870   0.825   0.139   0.325
 O4   C8 #12     C7 #11     H7        7   3   1   5     0      81.695    -0.911   0.659  -1.407   0.308
 O5   C8 #12     C7 #11     C6        6   3   1   1     0     143.267     0.005  -0.117  -0.333   0.202
 O5   C8 #12     C7 #11     H7        6   3   1   5     0     -95.330    -0.408   0.000  -0.624   0.330
 N2   O1 #1      C5 #9      C4        9   6   1   1     5      26.178     0.201   0.000  -0.200   0.400
 N2   O1 #1      C5 #9      C6        9   6   1   1     0     -95.746     0.130   0.000   0.000   0.200
 N2   O1 #1      C5 #9      H5        9   6   1   5     0     143.369     0.134   0.000   0.000   0.200
 N2   C3 #7      C4 #8      C5        9   3   1   1     5      15.790     0.000   0.000   0.000   0.000
 N2   C3 #7      C4 #8      H41       9   3   1   5     0     137.327     0.426   0.000   0.400   0.300
 N2   C3 #7      C4 #8      H42       9   3   1   5     0    -101.440     0.619   0.000   0.400   0.300
 C3   N2 #6      O1 #1      C5        3   9   6   1     5     -16.562     0.293   0.000   3.600   0.000
 C3   C4 #8      C5 #9      C6        3   1   1   1     0      95.801    -0.032   0.066  -0.156   0.143
 C3   C4 #8      C5 #9      H5        3   1   1   5     0    -140.884    -0.006  -0.256   0.058   0.000
 C4   C5 #9      C6 #10     C7        1   1   1   1     0    -175.937     0.007   0.103   0.681   0.332
 C4   C5 #9      C6 #10     H6        1   1   1   5     0     -53.518     0.110   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H31       1   1   3   5     0    -166.635     0.095  -0.072   0.316   0.674
 C5   C6 #10     O2 #2      H2        1   1   6  21     0      82.644     0.340   0.000   0.270   0.237
 C5   C6 #10     C7 #11     C8        1   1   1   3     0     161.116     0.018   0.066  -0.156   0.143
 C5   C6 #10     C7 #11     H7        1   1   1   5     0      43.318     0.303   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H41       1   1   1   5     0     -23.430     0.690   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H42       1   1   1   5     0    -150.472     0.017   0.639  -0.630   0.264
 C6   C7 #11     O3 #3      H3        1   1   6  21     0    -166.636     0.042   0.000   0.270   0.237
 C7   C6 #10     O2 #2      H2        1   1   6  21     0     -38.782     0.172   0.000   0.270   0.237
 C7   C6 #10     C5 #9      H5        1   1   1   5     0      61.031    -0.008   0.639  -0.630   0.264
 C7   C8 #12     O5 #5      C9        1   3   6   1     0     179.437     0.001  -1.244   5.482   0.365
 C8   O5 #5      C9 #13     H91       3   6   1   5     0     178.615     0.000   0.572   0.000  -0.304
 C8   O5 #5      C9 #13     H92       3   6   1   5     0      60.119     0.428   0.572   0.000  -0.304
 C8   O5 #5      C9 #13     H93       3   6   1   5     0     -62.919     0.414   0.572   0.000  -0.304
 C8   C7 #11     O3 #3      H3        3   1   6  21     0     -44.499    -2.187  -1.652  -1.660   0.283
 C8   C7 #11     C6 #10     H6        3   1   1   5     0      39.299    -0.204  -0.256   0.058   0.000
 H2   O2 #2      C6 #10     H6       21   6   1   5     0    -158.901     0.079   0.596  -0.276   0.346
 H3   O3 #3      C7 #11     H7       21   6   1   5     0      72.468     0.172   0.596  -0.276   0.346
 H31  C3 #7      C4 #8      H41       5   3   1   5     0     -45.098    -0.304  -0.822   0.501   1.008
 H31  C3 #7      C4 #8      H42       5   3   1   5     0      76.136     0.132  -0.822   0.501   1.008
 H41  C4 #8      C5 #9      H5        5   1   1   5     0      99.884    -0.993   0.284  -1.386   0.314
 H42  C4 #8      C5 #9      H5        5   1   1   5     0     -27.157     0.160   0.284  -1.386   0.314
 H5   C5 #9      C6 #10     H6        5   1   1   5     0    -176.550    -0.002   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H7        5   1   1   5     0     -78.499    -1.093   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     7.3777


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    47.875    12.754    32.741   -19.988    31.757     3.364

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.683   -0.073    0.049   -0.122    9.844  3.558  0.076 
 O3 #3      O1 #1       3.694   -0.072    0.047   -0.119   13.089  3.558  0.076 
 O3 #3      O2 #2       2.655    1.272    2.288   -1.016   42.579  3.558  0.076 
 O4 #4      O2 #2       3.563   -0.076    0.067   -0.142   35.620  3.526  0.076 
 O4 #4      O3 #3       3.623   -0.074    0.054   -0.127   26.279  3.526  0.076 
 O5 #5      O2 #2       3.923   -0.059    0.021   -0.080   24.436  3.558  0.076 
 O5 #5      O3 #3       2.610    1.574    2.705   -1.132   27.376  3.558  0.076 
 C3 #7      O2 #2       3.997   -0.061    0.035   -0.096  -18.358  3.799  0.067 
 C4 #8      O2 #2       2.976    0.505    1.136   -0.630   -3.414  3.771  0.068 
 C5 #9      O3 #3       3.053    0.326    0.861   -0.535  -15.282  3.771  0.068 
 C5 #9      O4 #4       4.317   -0.042    0.010   -0.052  -12.135  3.747  0.067 
 C6 #10     O4 #4       2.935    0.558    1.207   -0.649  -13.317  3.747  0.067 
 C6 #10     O5 #5       3.622   -0.064    0.113   -0.177   -8.166  3.771  0.068 
 C6 #10     N2 #6       3.170    0.261    0.765   -0.504  -11.110  3.867  0.069 
 C6 #10     C3 #7       3.163    0.415    0.999   -0.583    7.140  3.961  0.068 
 C7 #11     O1 #1       2.934    0.630    1.321   -0.691   -6.175  3.771  0.068 
 C7 #11     N2 #6       3.974   -0.067    0.049   -0.116  -14.437  3.867  0.069 
 C7 #11     C3 #7       4.368   -0.052    0.019   -0.071    8.433  3.961  0.068 
 C7 #11     C4 #8       3.903   -0.068    0.076   -0.144    1.310  3.938  0.068 
 C8 #12     O1 #1       4.180   -0.052    0.019   -0.072  -11.228  3.799  0.067 
 C8 #12     O2 #2       3.110    0.260    0.753   -0.493  -35.317  3.799  0.067 
 C8 #12     C5 #9       3.869   -0.067    0.092   -0.158   11.727  3.961  0.068 
 C9 #13     O3 #3       4.022   -0.060    0.029   -0.089  -15.528  3.771  0.068 
 C9 #13     O4 #4       2.660    2.014    3.231   -1.217  -14.667  3.747  0.067 
 C9 #13     C7 #11      3.692   -0.054    0.153   -0.207    6.355  3.938  0.068 
 H2 #14     O3 #3       2.062    0.047    0.169   -0.122  -42.763  2.469  0.019 
 H2 #14     C4 #8       3.524   -0.028    0.013   -0.041    2.267  3.276  0.033 
 H2 #14     C5 #9       2.731    0.087    0.303   -0.216   10.032  3.276  0.033 
 H2 #14     C7 #11      2.392    0.720    1.225   -0.505   13.909  3.276  0.033 
 H2 #14     C8 #12      3.203   -0.032    0.048   -0.079   26.910  3.299  0.033 
 H3 #15     O5 #5       2.147    0.012    0.106   -0.094  -25.997  2.469  0.019 
 H3 #15     C6 #10      3.225   -0.033    0.040   -0.073    8.516  3.276  0.033 
 H3 #15     C8 #12      2.509    0.422    0.808   -0.386   25.654  3.299  0.033 
 H3 #15     C9 #13      3.513   -0.028    0.013   -0.042   10.438  3.276  0.033 
 H31 #16    O1 #1       3.234   -0.034    0.050   -0.085   -0.987  3.325  0.035 
 H31 #16    C5 #9       3.315   -0.017    0.079   -0.096    1.244  3.599  0.028 
 H41 #17    O1 #1       3.253   -0.035    0.047   -0.081    0.000  3.325  0.035 
 H41 #17    O2 #2       2.638    0.241    0.558   -0.317    0.000  3.325  0.035 
 H41 #17    N2 #6       3.176   -0.014    0.101   -0.115    0.000  3.489  0.031 
 H41 #17    C6 #10      2.665    0.515    0.908   -0.392    0.000  3.599  0.028 
 H41 #17    H31 #16     2.566    0.019    0.131   -0.112    0.000  2.970  0.022 
 H42 #18    O1 #1       2.866    0.034    0.219   -0.185    0.000  3.325  0.035 
 H42 #18    N2 #6       2.926    0.070    0.266   -0.196    0.000  3.489  0.031 
 H42 #18    C6 #10      3.461   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H42 #18    H31 #16     2.680   -0.007    0.078   -0.084    0.000  2.970  0.022 
 H5 #19     O2 #2       2.666    0.201    0.497   -0.296    0.000  3.325  0.035 
 H5 #19     O3 #3       2.761    0.101    0.337   -0.236    0.000  3.325  0.035 
 H5 #19     N2 #6       3.178   -0.014    0.100   -0.114    0.000  3.489  0.031 
 H5 #19     C3 #7       3.151    0.020    0.159   -0.139    0.000  3.633  0.027 
 H5 #19     C7 #11      2.795    0.268    0.558   -0.289    0.000  3.599  0.028 
 H5 #19     H2 #14      2.594   -0.015    0.053   -0.068    0.000  2.792  0.021 
 H5 #19     H41 #17     2.809   -0.018    0.044   -0.062    0.000  2.970  0.022 
 H5 #19     H42 #18     2.352    0.152    0.348   -0.196    0.000  2.970  0.022 
 H6 #20     O1 #1       2.715    0.144    0.408   -0.264    0.000  3.325  0.035 
 H6 #20     O3 #3       3.342   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H6 #20     O4 #4       2.539    0.363    0.743   -0.380    0.000  3.280  0.036 
 H6 #20     N2 #6       2.977    0.043    0.218   -0.175    0.000  3.489  0.031 
 H6 #20     C3 #7       2.938    0.135    0.353   -0.218    0.000  3.633  0.027 
 H6 #20     C4 #8       2.749    0.342    0.664   -0.322    0.000  3.599  0.028 
 H6 #20     C8 #12      2.621    0.692    1.145   -0.453    0.000  3.633  0.027 
 H6 #20     H2 #14      2.823   -0.021    0.018   -0.039    0.000  2.792  0.021 
 H6 #20     H41 #17     2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H6 #20     H5 #19      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #21     O1 #1       2.522    0.472    0.894   -0.423    0.000  3.325  0.035 
 H7 #21     O2 #2       3.375   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H7 #21     O4 #4       2.881    0.012    0.181   -0.169    0.000  3.280  0.036 
 H7 #21     O5 #5       2.879    0.028    0.208   -0.180    0.000  3.325  0.035 
 H7 #21     N2 #6       3.621   -0.030    0.019   -0.049    0.000  3.489  0.031 
 H7 #21     C5 #9       2.694    0.449    0.816   -0.367    0.000  3.599  0.028 
 H7 #21     H3 #15      2.352    0.043    0.172   -0.129    0.000  2.792  0.021 
 H7 #21     H5 #19      2.968   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H7 #21     H6 #20      2.665   -0.004    0.083   -0.087    0.000  2.970  0.022 
 H91 #22    C8 #12      3.261   -0.006    0.105   -0.111    0.000  3.633  0.027 
 H92 #23    O4 #4       2.652    0.178    0.465   -0.287    0.000  3.280  0.036 
 H92 #23    C8 #12      2.633    0.655    1.094   -0.440    0.000  3.633  0.027 
 H93 #24    O4 #4       2.661    0.167    0.449   -0.281    0.000  3.280  0.036 
 H93 #24    C8 #12      2.652    0.600    1.020   -0.420    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIFSIU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    O2 #3        32    O3 #4        32
 O4 #5        32    O5 #6        32    N1 #7        45    N2 #8        45
 C1 #9        37    C2 #10       37    C3 #11       37    C4 #12       37
 C5 #13       37    C6 #14       37    C7 #15       37    C8 #16       37
 C9 #17       37    C10 #18      37    C11 #19      37    C12 #20      37
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    O2 #3       O2N    O3 #4       O2N 
 O4 #5       O2N    O5 #6       O2N    N1 #7       NO2    N2 #8       NO2 
 C1 #9       CB     C2 #10      CB     C3 #11      CB     C4 #12      CB  
 C5 #13      CB     C6 #14      CB     C7 #15      CB     C8 #16      CB  
 C9 #17      CB     C10 #18     CB     C11 #19     CB     C12 #20     CB  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.372    O1 #2     -0.500    O2 #3     -0.520    O3 #4     -0.520
 O4 #5     -0.520    O5 #6     -0.520    N1 #7      0.907    N2 #8      0.907
 C1 #9      0.064    C2 #10     0.133    C3 #11    -0.150    C4 #12    -0.150
 C5 #13    -0.150    C6 #14    -0.150    C7 #15     0.064    C8 #16     0.133
 C9 #17    -0.150    C10 #18   -0.150    C11 #19   -0.150    C12 #20   -0.150
 H3 #21     0.150    H4 #22     0.150    H5 #23     0.150    H6 #24     0.150
 H9 #25     0.150    H10 #26    0.150    H11 #27    0.150    H12 #28    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    O5 #6      0.000    N1 #7      0.000    N2 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    C12 #20    0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     83.35147
 
 Bond Stretching          4.13212
 Angle Bending            6.89411
 Out-of-Plane Bending     0.05283
 Stretch-Bend             1.50843
 Bond Torsion
     Rotatable Bonds     14.82921
     Ring Bonds           0.27744
     Total Torsion       15.10665
 Nonbonded
     vdW Repulsion       81.63678
     vdW Attraction     -43.21465
     Net vdW             38.42213
 Electrostatic           17.23519
 
     RMS gradient =  2.62E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         17    7     0      1.502    1.500    0.002     0.003     8.770
 S1 #1      C1 #9         17   37     0      1.828    1.787    0.041     0.338     3.098
 S1 #1      C7 #15        17   37     0      1.820    1.787    0.033     0.229     3.098
 O2 #3      N1 #7         32   45     0      1.236    1.233    0.003     0.005     9.420
 O3 #4      N1 #7         32   45     0      1.237    1.233    0.004     0.010     9.420
 O4 #5      N2 #8         32   45     0      1.237    1.233    0.004     0.009     9.420
 O5 #6      N2 #8         32   45     0      1.238    1.233    0.005     0.015     9.420
 N1 #7      C2 #10        45   37     0      1.447    1.431    0.016     0.081     4.705
 N2 #8      C8 #16        45   37     0      1.457    1.431    0.026     0.217     4.705
 C1 #9      C2 #10        37   37     0      1.402    1.374    0.028     0.298     5.573
 C1 #9      C6 #14        37   37     0      1.406    1.374    0.032     0.376     5.573
 C2 #10     C3 #11        37   37     0      1.404    1.374    0.030     0.346     5.573
 C3 #11     C4 #12        37   37     0      1.392    1.374    0.018     0.129     5.573
 C3 #11     H3 #21        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #12     C5 #13        37   37     0      1.393    1.374    0.019     0.144     5.573
 C4 #12     H4 #22        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #13     C6 #14        37   37     0      1.400    1.374    0.026     0.250     5.573
 C5 #13     H5 #23        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #14     H6 #24        37    5     0      1.090    1.084    0.006     0.014     5.306
 C7 #15     C8 #16        37   37     0      1.404    1.374    0.030     0.343     5.573
 C7 #15     C12 #20       37   37     0      1.406    1.374    0.032     0.389     5.573
 C8 #16     C9 #17        37   37     0      1.405    1.374    0.031     0.372     5.573
 C9 #17     C10 #18       37   37     0      1.393    1.374    0.019     0.143     5.573
 C9 #17     H9 #25        37    5     0      1.089    1.084    0.005     0.010     5.306
 C10 #18    C11 #19       37   37     0      1.393    1.374    0.019     0.137     5.573
 C10 #18    H10 #26       37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #19    C12 #20       37   37     0      1.398    1.374    0.024     0.225     5.573
 C11 #19    H11 #27       37    5     0      1.088    1.084    0.004     0.007     5.306
 C12 #20    H12 #28       37    5     0      1.089    1.084    0.005     0.011     5.306

      TOTAL BOND STRAIN ENERGY =     4.1321


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17   37    0     104.690    104.313      0.377      0.005      1.500
 O1   S1 #1      C7     7   17   37    0     103.997    104.313     -0.316      0.003      1.500
 C1   S1 #1      C7    37   17   37    0      95.720     91.633      4.087      0.529      1.487
 O2   N1 #7      O3    32   45   32    0     125.808    128.036     -2.228      0.162      1.467
 O2   N1 #7      C2    32   45   37    0     117.279    117.857     -0.578      0.010      1.298
 O3   N1 #7      C2    32   45   37    0     116.904    117.857     -0.953      0.026      1.298
 O4   N2 #8      O5    32   45   32    0     125.309    128.036     -2.727      0.244      1.467
 O4   N2 #8      C8    32   45   37    0     117.634    117.857     -0.223      0.001      1.298
 O5   N2 #8      C8    32   45   37    0     117.021    117.857     -0.836      0.020      1.298
 S1   C1 #9      C2    17   37   37    0     123.879    119.408      4.471      0.395      0.930
 S1   C1 #9      C6    17   37   37    0     118.844    119.408     -0.564      0.007      0.930
 C2   C1 #9      C6    37   37   37    0     117.270    119.977     -2.707      0.109      0.669
 N1   C2 #10     C1    45   37   37    0     120.980    112.337      8.643      1.714      1.114
 N1   C2 #10     C3    45   37   37    0     116.982    112.337      4.645      0.510      1.114
 C1   C2 #10     C3    37   37   37    0     122.038    119.977      2.061      0.061      0.669
 C2   C3 #11     C4    37   37   37    0     119.379    119.977     -0.598      0.005      0.669
 C2   C3 #11     H3    37   37    5    0     120.993    120.571      0.422      0.002      0.563
 C4   C3 #11     H3    37   37    5    0     119.627    120.571     -0.944      0.011      0.563
 C3   C4 #12     C5    37   37   37    0     119.757    119.977     -0.220      0.001      0.669
 C3   C4 #12     H4    37   37    5    0     120.225    120.571     -0.346      0.001      0.563
 C5   C4 #12     H4    37   37    5    0     120.016    120.571     -0.555      0.004      0.563
 C4   C5 #13     C6    37   37   37    0     120.369    119.977      0.392      0.002      0.669
 C4   C5 #13     H5    37   37    5    0     119.955    120.571     -0.616      0.005      0.563
 C6   C5 #13     H5    37   37    5    0     119.676    120.571     -0.895      0.010      0.563
 C1   C6 #14     C5    37   37   37    0     121.157    119.977      1.180      0.020      0.669
 C1   C6 #14     H6    37   37    5    0     120.372    120.571     -0.199      0.000      0.563
 C5   C6 #14     H6    37   37    5    0     118.470    120.571     -2.101      0.055      0.563
 S1   C7 #15     C8    17   37   37    0     122.929    119.408      3.521      0.247      0.930
 S1   C7 #15     C12   17   37   37    0     119.296    119.408     -0.112      0.000      0.930
 C8   C7 #15     C12   37   37   37    0     117.769    119.977     -2.208      0.073      0.669
 N2   C8 #16     C7    45   37   37    0     121.802    112.337      9.465      2.043      1.114
 N2   C8 #16     C9    45   37   37    0     116.864    112.337      4.527      0.485      1.114
 C7   C8 #16     C9    37   37   37    0     121.314    119.977      1.337      0.026      0.669
 C8   C9 #17     C10   37   37   37    0     119.697    119.977     -0.280      0.001      0.669
 C8   C9 #17     H9    37   37    5    0     120.925    120.571      0.354      0.002      0.563
 C10  C9 #17     H9    37   37    5    0     119.375    120.571     -1.196      0.018      0.563
 C9   C10 #18    C11   37   37   37    0     119.830    119.977     -0.147      0.000      0.669
 C9   C10 #18    H10   37   37    5    0     120.101    120.571     -0.470      0.003      0.563
 C11  C10 #18    H10   37   37    5    0     120.062    120.571     -0.509      0.003      0.563
 C10  C11 #19    C12   37   37   37    0     120.271    119.977      0.294      0.001      0.669
 C10  C11 #19    H11   37   37    5    0     119.909    120.571     -0.662      0.005      0.563
 C12  C11 #19    H11   37   37    5    0     119.819    120.571     -0.752      0.007      0.563
 C7   C12 #20    C11   37   37   37    0     121.047    119.977      1.070      0.017      0.669
 C7   C12 #20    H12   37   37    5    0     120.376    120.571     -0.195      0.000      0.563
 C11  C12 #20    H12   37   37    5    0     118.574    120.571     -1.997      0.050      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.8941


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17   37    0     104.690      0.377      0.002      0.001      0.300
 C1   S1 #1      O1    37   17    7    0     104.690      0.377      0.041      0.012      0.300
 O1   S1 #1      C7     7   17   37    0     103.997     -0.316      0.002     -0.001      0.300
 C7   S1 #1      O1    37   17    7    0     103.997     -0.316      0.033     -0.008      0.300
 C1   S1 #1      C7    37   17   37    0      95.720      4.087      0.041      0.125      0.300
 C7   S1 #1      C1    37   17   37    0      95.720      4.087      0.033      0.102      0.300
 O2   N1 #7      O3    32   45   32    0     125.808     -2.228      0.003     -0.005      0.300
 O3   N1 #7      O2    32   45   32    0     125.808     -2.228      0.004     -0.007      0.300
 O2   N1 #7      C2    32   45   37    0     117.279     -0.578      0.003     -0.001      0.300
 C2   N1 #7      O2    37   45   32    0     117.279     -0.578      0.016     -0.007      0.300
 O3   N1 #7      C2    32   45   37    0     116.904     -0.953      0.004     -0.003      0.300
 C2   N1 #7      O3    37   45   32    0     116.904     -0.953      0.016     -0.011      0.300
 O4   N2 #8      O5    32   45   32    0     125.309     -2.727      0.004     -0.008      0.300
 O5   N2 #8      O4    32   45   32    0     125.309     -2.727      0.005     -0.010      0.300
 O4   N2 #8      C8    32   45   37    0     117.634     -0.223      0.004     -0.001      0.300
 C8   N2 #8      O4    37   45   32    0     117.634     -0.223      0.026     -0.004      0.300
 O5   N2 #8      C8    32   45   37    0     117.021     -0.836      0.005     -0.003      0.300
 C8   N2 #8      O5    37   45   32    0     117.021     -0.836      0.026     -0.016      0.300
 S1   C1 #9      C2    17   37   37    0     123.879      4.471      0.041      0.228      0.500
 C2   C1 #9      S1    37   37   17    0     123.879      4.471      0.028      0.095      0.300
 S1   C1 #9      C6    17   37   37    0     118.844     -0.564      0.041     -0.029      0.500
 C6   C1 #9      S1    37   37   17    0     118.844     -0.564      0.032     -0.013      0.300
 C2   C1 #9      C6    37   37   37    0     117.270     -2.707      0.028      0.078     -0.411
 C6   C1 #9      C2    37   37   37    0     117.270     -2.707      0.032      0.088     -0.411
 N1   C2 #10     C1    45   37   37    0     120.980      8.643      0.016      0.102      0.300
 C1   C2 #10     N1    37   37   45    0     120.980      8.643      0.028      0.183      0.300
 N1   C2 #10     C3    45   37   37    0     116.982      4.645      0.016      0.055      0.300
 C3   C2 #10     N1    37   37   45    0     116.982      4.645      0.030      0.106      0.300
 C1   C2 #10     C3    37   37   37    0     122.038      2.061      0.028     -0.060     -0.411
 C3   C2 #10     C1    37   37   37    0     122.038      2.061      0.030     -0.064     -0.411
 C2   C3 #11     C4    37   37   37    0     119.379     -0.598      0.030      0.019     -0.411
 C4   C3 #11     C2    37   37   37    0     119.379     -0.598      0.018      0.011     -0.411
 C2   C3 #11     H3    37   37    5    0     120.993      0.422      0.030      0.008      0.250
 H3   C3 #11     C2     5   37   37    0     120.993      0.422      0.005      0.001      0.279
 C4   C3 #11     H3    37   37    5    0     119.627     -0.944      0.018     -0.011      0.250
 H3   C3 #11     C4     5   37   37    0     119.627     -0.944      0.005     -0.003      0.279
 C3   C4 #12     C5    37   37   37    0     119.757     -0.220      0.018      0.004     -0.411
 C5   C4 #12     C3    37   37   37    0     119.757     -0.220      0.019      0.004     -0.411
 C3   C4 #12     H4    37   37    5    0     120.225     -0.346      0.018     -0.004      0.250
 H4   C4 #12     C3     5   37   37    0     120.225     -0.346      0.004     -0.001      0.279
 C5   C4 #12     H4    37   37    5    0     120.016     -0.555      0.019     -0.007      0.250
 H4   C4 #12     C5     5   37   37    0     120.016     -0.555      0.004     -0.002      0.279
 C4   C5 #13     C6    37   37   37    0     120.369      0.392      0.019     -0.008     -0.411
 C6   C5 #13     C4    37   37   37    0     120.369      0.392      0.026     -0.010     -0.411
 C4   C5 #13     H5    37   37    5    0     119.955     -0.616      0.019     -0.007      0.250
 H5   C5 #13     C4     5   37   37    0     119.955     -0.616      0.005     -0.002      0.279
 C6   C5 #13     H5    37   37    5    0     119.676     -0.895      0.026     -0.014      0.250
 H5   C5 #13     C6     5   37   37    0     119.676     -0.895      0.005     -0.003      0.279
 C1   C6 #14     C5    37   37   37    0     121.157      1.180      0.032     -0.038     -0.411
 C5   C6 #14     C1    37   37   37    0     121.157      1.180      0.026     -0.031     -0.411
 C1   C6 #14     H6    37   37    5    0     120.372     -0.199      0.032     -0.004      0.250
 H6   C6 #14     C1     5   37   37    0     120.372     -0.199      0.006     -0.001      0.279
 C5   C6 #14     H6    37   37    5    0     118.470     -2.101      0.026     -0.034      0.250
 H6   C6 #14     C5     5   37   37    0     118.470     -2.101      0.006     -0.009      0.279
 S1   C7 #15     C8    17   37   37    0     122.929      3.521      0.033      0.146      0.500
 C8   C7 #15     S1    37   37   17    0     122.929      3.521      0.030      0.080      0.300
 S1   C7 #15     C12   17   37   37    0     119.296     -0.112      0.033     -0.005      0.500
 C12  C7 #15     S1    37   37   17    0     119.296     -0.112      0.032     -0.003      0.300
 C8   C7 #15     C12   37   37   37    0     117.769     -2.208      0.030      0.069     -0.411
 C12  C7 #15     C8    37   37   37    0     117.769     -2.208      0.032      0.073     -0.411
 N2   C8 #16     C7    45   37   37    0     121.802      9.465      0.026      0.185      0.300
 C7   C8 #16     N2    37   37   45    0     121.802      9.465      0.030      0.215      0.300
 N2   C8 #16     C9    45   37   37    0     116.864      4.527      0.026      0.089      0.300
 C9   C8 #16     N2    37   37   45    0     116.864      4.527      0.031      0.107      0.300
 C7   C8 #16     C9    37   37   37    0     121.314      1.337      0.030     -0.042     -0.411
 C9   C8 #16     C7    37   37   37    0     121.314      1.337      0.031     -0.043     -0.411
 C8   C9 #17     C10   37   37   37    0     119.697     -0.280      0.031      0.009     -0.411
 C10  C9 #17     C8    37   37   37    0     119.697     -0.280      0.019      0.006     -0.411
 C8   C9 #17     H9    37   37    5    0     120.925      0.354      0.031      0.007      0.250
 H9   C9 #17     C8     5   37   37    0     120.925      0.354      0.005      0.001      0.279
 C10  C9 #17     H9    37   37    5    0     119.375     -1.196      0.019     -0.014      0.250
 H9   C9 #17     C10    5   37   37    0     119.375     -1.196      0.005     -0.004      0.279
 C9   C10 #18    C11   37   37   37    0     119.830     -0.147      0.019      0.003     -0.411
 C11  C10 #18    C9    37   37   37    0     119.830     -0.147      0.019      0.003     -0.411
 C9   C10 #18    H10   37   37    5    0     120.101     -0.470      0.019     -0.006      0.250
 H10  C10 #18    C9     5   37   37    0     120.101     -0.470      0.004     -0.001      0.279
 C11  C10 #18    H10   37   37    5    0     120.062     -0.509      0.019     -0.006      0.250
 H10  C10 #18    C11    5   37   37    0     120.062     -0.509      0.004     -0.001      0.279
 C10  C11 #19    C12   37   37   37    0     120.271      0.294      0.019     -0.006     -0.411
 C12  C11 #19    C10   37   37   37    0     120.271      0.294      0.024     -0.007     -0.411
 C10  C11 #19    H11   37   37    5    0     119.909     -0.662      0.019     -0.008      0.250
 H11  C11 #19    C10    5   37   37    0     119.909     -0.662      0.004     -0.002      0.279
 C12  C11 #19    H11   37   37    5    0     119.819     -0.752      0.024     -0.011      0.250
 H11  C11 #19    C12    5   37   37    0     119.819     -0.752      0.004     -0.002      0.279
 C7   C12 #20    C11   37   37   37    0     121.047      1.070      0.032     -0.036     -0.411
 C11  C12 #20    C7    37   37   37    0     121.047      1.070      0.024     -0.027     -0.411
 C7   C12 #20    H12   37   37    5    0     120.376     -0.195      0.032     -0.004      0.250
 H12  C12 #20    C7     5   37   37    0     120.376     -0.195      0.005     -0.001      0.279
 C11  C12 #20    H12   37   37    5    0     118.574     -1.997      0.024     -0.030      0.250
 H12  C12 #20    C11    5   37   37    0     118.574     -1.997      0.005     -0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5084


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   C1   C7 #15         7 17 37 37       -72.926       0.000      0.000
 O1   S1   C7   C1 #9          7 17 37 37        72.359       0.000      0.000
 C1   S1   C7   O1 #2         37 17 37  7       -68.327       0.000      0.000
 O2   N1   O3   C2 #10        32 45 32 37         0.945       0.003      0.150
 O2   N1   C2   O3 #4         32 45 37 32        -0.862       0.002      0.150
 O3   N1   C2   O2 #3         32 45 37 32         0.860       0.002      0.150
 O4   N2   O5   C8 #16        32 45 32 37         2.007       0.013      0.150
 O4   N2   C8   O5 #6         32 45 37 32        -1.849       0.011      0.150
 O5   N2   C8   O4 #5         32 45 37 32         1.839       0.011      0.150
 S1   C1   C2   C6 #14        17 37 37 37        -0.834       0.001      0.035
 S1   C1   C6   C2 #10        17 37 37 37         0.791       0.000      0.035
 C2   C1   C6   S1 #1         37 37 37 17        -0.779       0.000      0.035
 N1   C2   C1   C3 #11        45 37 37 37         0.189       0.000      0.035
 N1   C2   C3   C1 #9         45 37 37 37        -0.182       0.000      0.035
 C1   C2   C3   N1 #7         37 37 37 45         0.191       0.000      0.035
 C2   C3   C4   H3 #21        37 37 37  5         0.381       0.000      0.015
 C2   C3   H3   C4 #12        37 37  5 37        -0.387       0.000      0.015
 C4   C3   H3   C2 #10        37 37  5 37         0.382       0.000      0.015
 C3   C4   C5   H4 #22        37 37 37  5         0.443       0.000      0.015
 C3   C4   H4   C5 #13        37 37  5 37        -0.445       0.000      0.015
 C5   C4   H4   C3 #11        37 37  5 37         0.444       0.000      0.015
 C4   C5   C6   H5 #23        37 37 37  5         0.076       0.000      0.015
 C4   C5   H5   C6 #14        37 37  5 37        -0.076       0.000      0.015
 C6   C5   H5   C4 #12        37 37  5 37         0.076       0.000      0.015
 C1   C6   C5   H6 #24        37 37 37  5         0.173       0.000      0.015
 C1   C6   H6   C5 #13        37 37  5 37        -0.172       0.000      0.015
 C5   C6   H6   C1 #9         37 37  5 37         0.169       0.000      0.015
 S1   C7   C8   C12 #20       17 37 37 37         0.818       0.001      0.035
 S1   C7   C12  C8 #16        17 37 37 37        -0.788       0.000      0.035
 C8   C7   C12  S1 #1         37 37 37 17         0.776       0.000      0.035
 N2   C8   C7   C9 #17        45 37 37 37        -1.443       0.002      0.035
 N2   C8   C9   C7 #15        45 37 37 37         1.375       0.001      0.035
 C7   C8   C9   N2 #8         37 37 37 45        -1.436       0.002      0.035
 C8   C9   C10  H9 #25        37 37 37  5        -0.583       0.000      0.015
 C8   C9   H9   C10 #18       37 37  5 37         0.591       0.000      0.015
 C10  C9   H9   C8 #16        37 37  5 37        -0.581       0.000      0.015
 C9   C10  C11  H10 #26       37 37 37  5        -0.854       0.000      0.015
 C9   C10  H10  C11 #19       37 37  5 37         0.856       0.000      0.015
 C11  C10  H10  C9 #17        37 37  5 37        -0.856       0.000      0.015
 C10  C11  C12  H11 #27       37 37 37  5        -0.302       0.000      0.015
 C10  C11  H11  C12 #20       37 37  5 37         0.301       0.000      0.015
 C12  C11  H11  C10 #18       37 37  5 37        -0.300       0.000      0.015
 C7   C12  C11  H12 #28       37 37 37  5         0.503       0.000      0.015
 C7   C12  H12  C11 #19       37 37  5 37        -0.499       0.000      0.015
 C11  C12  H12  C7 #15        37 37  5 37         0.490       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0528


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #9      C2 #10     N1       17  37  37  45     0       1.342     0.004   0.000   7.000   0.000
 S1   C1 #9      C2 #10     C3       17  37  37  37     0    -178.881     0.003   0.000   7.000   0.000
 S1   C1 #9      C6 #14     C5       17  37  37  37     0     179.245     0.001   0.000   7.000   0.000
 S1   C1 #9      C6 #14     H6       17  37  37   5     0      -0.554     0.001   0.000   7.000   0.000
 S1   C7 #15     C8 #16     N2       17  37  37  45     0      -3.858     0.032   0.000   7.000   0.000
 S1   C7 #15     C8 #16     C9       17  37  37  37     0     177.831     0.010   0.000   7.000   0.000
 S1   C7 #15     C12 #20    C11      17  37  37  37     0    -178.175     0.007   0.000   7.000   0.000
 S1   C7 #15     C12 #20    H12      17  37  37   5     0       2.408     0.012   0.000   7.000   0.000
 O1   S1 #1      C1 #9      C2        7  17  37  37     0     177.824     0.002   0.000   1.423   0.000
 O1   S1 #1      C1 #9      C6        7  17  37  37     0      -3.128     0.004   0.000   1.423   0.000
 O1   S1 #1      C7 #15     C8        7  17  37  37     0     133.108     0.758   0.000   1.423   0.000
 O1   S1 #1      C7 #15     C12       7  17  37  37     0     -45.953     0.735   0.000   1.423   0.000
 O2   N1 #7      C2 #10     C1       32  45  37  37     0      55.010     1.208   0.000   1.800   0.000
 O2   N1 #7      C2 #10     C3       32  45  37  37     0    -124.778     1.214   0.000   1.800   0.000
 O3   N1 #7      C2 #10     C1       32  45  37  37     0    -124.023     1.236   0.000   1.800   0.000
 O3   N1 #7      C2 #10     C3       32  45  37  37     0      56.189     1.243   0.000   1.800   0.000
 O4   N2 #8      C8 #16     C7       32  45  37  37     0     -46.260     0.940   0.000   1.800   0.000
 O4   N2 #8      C8 #16     C9       32  45  37  37     0     132.122     0.990   0.000   1.800   0.000
 O5   N2 #8      C8 #16     C7       32  45  37  37     0     135.816     0.874   0.000   1.800   0.000
 O5   N2 #8      C8 #16     C9       32  45  37  37     0     -45.802     0.925   0.000   1.800   0.000
 N1   C2 #10     C1 #9      C6       45  37  37  37     0    -177.720     0.011   0.000   7.000   0.000
 N1   C2 #10     C3 #11     C4       45  37  37  37     0     178.621     0.004   0.000   7.000   0.000
 N1   C2 #10     C3 #11     H3       45  37  37   5     0      -0.935     0.002   0.000   7.000   0.000
 N2   C8 #16     C7 #15     C12      45  37  37  37     0     175.217     0.049   0.000   7.000   0.000
 N2   C8 #16     C9 #17     C10      45  37  37  37     0    -176.952     0.020   0.000   7.000   0.000
 N2   C8 #16     C9 #17     H9       45  37  37   5     0       2.368     0.012   0.000   7.000   0.000
 C1   S1 #1      C7 #15     C8       37  17  37  37     0    -120.176     1.063   0.000   1.423   0.000
 C1   S1 #1      C7 #15     C12      37  17  37  37     0      60.763     1.084   0.000   1.423   0.000
 C1   C2 #10     C3 #11     C4       37  37  37  37     0      -1.165     0.003   0.000   7.000   0.000
 C1   C2 #10     C3 #11     H3       37  37  37   5     0     179.280     0.001   0.000   7.000   0.000
 C1   C6 #14     C5 #13     C4       37  37  37  37     0       0.360     0.000   0.000   7.000   0.000
 C1   C6 #14     C5 #13     H5       37  37  37   5     0    -179.728     0.000   0.000   7.000   0.000
 C2   C1 #9      S1 #1      C7       37  37  17  37     0      71.710     1.283   0.000   1.423   0.000
 C2   C1 #9      C6 #14     C5       37  37  37  37     0      -1.644     0.006   0.000   7.000   0.000
 C2   C1 #9      C6 #14     H6       37  37  37   5     0     178.557     0.004   0.000   7.000   0.000
 C2   C3 #11     C4 #12     C5       37  37  37  37     0      -0.205     0.000   0.000   7.000   0.000
 C2   C3 #11     C4 #12     H4       37  37  37   5     0    -179.692     0.000   0.000   7.000   0.000
 C3   C2 #10     C1 #9      C6       37  37  37  37     0       2.057     0.009   0.000   7.000   0.000
 C3   C4 #12     C5 #13     C6       37  37  37  37     0       0.595     0.001   0.000   7.000   0.000
 C3   C4 #12     C5 #13     H5       37  37  37   5     0    -179.317     0.001   0.000   7.000   0.000
 C4   C5 #13     C6 #14     H6       37  37  37   5     0    -179.837     0.000   0.000   7.000   0.000
 C5   C4 #12     C3 #11     H3       37  37  37   5     0     179.357     0.001   0.000   7.000   0.000
 C6   C1 #9      S1 #1      C7       37  37  17  37     0    -109.243     1.268   0.000   1.423   0.000
 C6   C5 #13     C4 #12     H4       37  37  37   5     0    -179.916     0.000   0.000   7.000   0.000
 C7   C8 #16     C9 #17     C10      37  37  37  37     0       1.438     0.004   0.000   7.000   0.000
 C7   C8 #16     C9 #17     H9       37  37  37   5     0    -179.242     0.001   0.000   7.000   0.000
 C7   C12 #20    C11 #19    C10      37  37  37  37     0      -0.687     0.001   0.000   7.000   0.000
 C7   C12 #20    C11 #19    H11      37  37  37   5     0     179.661     0.000   0.000   7.000   0.000
 C8   C7 #15     C12 #20    C11      37  37  37  37     0       2.715     0.016   0.000   7.000   0.000
 C8   C7 #15     C12 #20    H12      37  37  37   5     0    -176.702     0.023   0.000   7.000   0.000
 C8   C9 #17     C10 #18    C11      37  37  37  37     0       0.688     0.001   0.000   7.000   0.000
 C8   C9 #17     C10 #18    H10      37  37  37   5     0     179.701     0.000   0.000   7.000   0.000
 C9   C8 #16     C7 #15     C12      37  37  37  37     0      -3.094     0.020   0.000   7.000   0.000
 C9   C10 #18    C11 #19    C12      37  37  37  37     0      -1.058     0.002   0.000   7.000   0.000
 C9   C10 #18    C11 #19    H11      37  37  37   5     0     178.594     0.004   0.000   7.000   0.000
 C10  C11 #19    C12 #20    H12      37  37  37   5     0     178.741     0.003   0.000   7.000   0.000
 C11  C10 #18    C9 #17     H9       37  37  37   5     0    -178.643     0.004   0.000   7.000   0.000
 C12  C11 #19    C10 #18    H10      37  37  37   5     0     179.929     0.000   0.000   7.000   0.000
 H3   C3 #11     C4 #12     H4        5  37  37   5     0      -0.130     0.000   0.000   7.000   0.000
 H4   C4 #12     C5 #13     H5        5  37  37   5     0       0.172     0.000   0.000   7.000   0.000
 H5   C5 #13     C6 #14     H6        5  37  37   5     0       0.075     0.000   0.000   7.000   0.000
 H9   C9 #17     C10 #18    H10       5  37  37   5     0       0.370     0.000   0.000   7.000   0.000
 H10  C10 #18    C11 #19    H11       5  37  37   5     0      -0.420     0.000   0.000   7.000   0.000
 H11  C11 #19    C12 #20    H12       5  37  37   5     0      -0.911     0.002   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.1067


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    70.487    38.422    81.637   -43.215    17.235    14.829

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      S1 #1       3.109    1.169    2.446   -1.277  -20.332  3.997  0.125 
 O3 #4      S1 #1       4.080   -0.123    0.096   -0.219  -15.553  3.997  0.125 
 O4 #5      S1 #1       3.019    1.781    3.325   -1.544  -20.933  3.997  0.125 
 O4 #5      O1 #2       3.933   -0.058    0.021   -0.079   21.677  3.559  0.076 
 O4 #5      O2 #3       3.709   -0.074    0.056   -0.130   23.890  3.620  0.076 
 O5 #6      S1 #1       4.189   -0.116    0.068   -0.184  -15.154  3.997  0.125 
 O5 #6      O2 #3       3.465   -0.070    0.133   -0.203   25.547  3.620  0.076 
 O5 #6      O3 #4       3.687   -0.075    0.060   -0.135   24.026  3.620  0.076 
 N1 #7      S1 #1       3.178    1.604    3.147   -1.542   26.034  4.150  0.137 
 N1 #7      O4 #5       4.269   -0.053    0.018   -0.071  -36.260  3.850  0.070 
 N1 #7      O5 #6       3.774   -0.069    0.090   -0.159  -40.957  3.850  0.070 
 N2 #8      S1 #1       3.176    1.617    3.165   -1.548   26.049  4.150  0.137 
 N2 #8      O1 #2       4.308   -0.046    0.013   -0.059  -34.552  3.805  0.067 
 N2 #8      O2 #3       3.384    0.021    0.346   -0.324  -45.607  3.850  0.070 
 N2 #8      O3 #4       3.877   -0.070    0.064   -0.134  -39.886  3.850  0.070 
 N2 #8      N1 #7       3.678   -0.036    0.225   -0.261   73.272  4.028  0.072 
 C1 #9      O2 #3       2.935    1.148    2.035   -0.886   -2.776  3.955  0.064 
 C1 #9      O3 #4       3.404    0.066    0.407   -0.342   -2.400  3.955  0.064 
 C1 #9      O4 #5       4.543   -0.041    0.011   -0.052   -2.406  3.955  0.064 
 C1 #9      N2 #8       4.355   -0.062    0.033   -0.096    4.376  4.115  0.069 
 C2 #10     O1 #2       3.973   -0.060    0.050   -0.111   -4.116  3.916  0.061 
 C2 #10     N2 #8       4.489   -0.056    0.022   -0.078    8.826  4.115  0.069 
 C3 #11     S1 #1       4.166   -0.134    0.161   -0.295   -3.297  4.225  0.135 
 C3 #11     O2 #3       3.371    0.092    0.456   -0.364    5.678  3.955  0.064 
 C3 #11     O3 #4       2.870    1.516    2.541   -1.024    6.654  3.955  0.064 
 C4 #12     S1 #1       4.658   -0.104    0.038   -0.142   -3.936  4.225  0.135 
 C4 #12     O3 #4       4.202   -0.057    0.029   -0.087    6.092  3.955  0.064 
 C4 #12     N1 #7       3.713   -0.021    0.249   -0.270   -9.003  4.115  0.069 
 C4 #12     C1 #9       2.831    3.486    5.191   -1.706   -0.830  4.193  0.068 
 C5 #13     S1 #1       4.111   -0.131    0.191   -0.322   -3.340  4.225  0.135 
 C5 #13     O1 #2       4.289   -0.048    0.019   -0.067    5.740  3.916  0.061 
 C5 #13     N1 #7       4.218   -0.067    0.050   -0.118  -10.585  4.115  0.069 
 C5 #13     C2 #10      2.773    4.273    6.220   -1.947   -1.760  4.193  0.068 
 C6 #14     O1 #2       2.896    1.135    1.993   -0.858    6.340  3.916  0.061 
 C6 #14     O2 #3       4.250   -0.055    0.025   -0.080    6.023  3.955  0.064 
 C6 #14     N1 #7       3.740   -0.030    0.229   -0.258   -8.941  4.115  0.069 
 C6 #14     C3 #11      2.792    3.999    5.862   -1.864    1.972  4.193  0.068 
 C7 #15     O2 #3       3.688   -0.048    0.155   -0.203   -2.957  3.955  0.064 
 C7 #15     O3 #4       3.750   -0.056    0.126   -0.182   -2.908  3.955  0.064 
 C7 #15     O4 #5       2.914    1.258    2.186   -0.928   -2.796  3.955  0.064 
 C7 #15     O5 #6       3.484    0.016    0.309   -0.294   -2.345  3.955  0.064 
 C7 #15     N1 #7       3.380    0.251    0.748   -0.498    5.620  4.115  0.069 
 C7 #15     C2 #10      3.331    0.453    1.056   -0.603    0.627  4.193  0.068 
 C7 #15     C3 #11      4.557   -0.056    0.023   -0.079   -0.692  4.193  0.068 
 C7 #15     C5 #13      4.808   -0.044    0.011   -0.055   -0.656  4.193  0.068 
 C7 #15     C6 #14      3.672    0.028    0.350   -0.322   -0.642  4.193  0.068 
 C8 #16     O1 #2       3.814   -0.060    0.085   -0.145   -4.286  3.916  0.061 
 C8 #16     O2 #3       3.765   -0.057    0.120   -0.177   -6.020  3.955  0.064 
 C8 #16     O3 #4       3.679   -0.046    0.160   -0.206   -6.158  3.955  0.064 
 C8 #16     N1 #7       3.602    0.029    0.359   -0.330   10.969  4.115  0.069 
 C8 #16     C1 #9       3.808   -0.028    0.226   -0.254    0.550  4.193  0.068 
 C8 #16     C2 #10      4.069   -0.066    0.099   -0.165    1.426  4.193  0.068 
 C9 #17     S1 #1       4.147   -0.134    0.171   -0.304   -3.311  4.225  0.135 
 C9 #17     O3 #4       4.231   -0.056    0.027   -0.083    6.051  3.955  0.064 
 C9 #17     O4 #5       3.424    0.052    0.381   -0.329    5.593  3.955  0.064 
 C9 #17     O5 #6       2.812    1.919    3.086   -1.167    6.788  3.955  0.064 
 C9 #17     N1 #7       4.515   -0.055    0.021   -0.075   -9.896  4.115  0.069 
 C10 #18    S1 #1       4.645   -0.105    0.039   -0.145   -3.947  4.225  0.135 
 C10 #18    O5 #6       4.171   -0.058    0.032   -0.091    6.137  3.955  0.064 
 C10 #18    N2 #8       3.726   -0.025    0.240   -0.265   -8.974  4.115  0.069 
 C10 #18    C7 #15      2.826    3.556    5.283   -1.727   -0.831  4.193  0.068 
 C11 #19    S1 #1       4.106   -0.131    0.193   -0.324   -3.343  4.225  0.135 
 C11 #19    O1 #2       4.412   -0.043    0.013   -0.056    5.582  3.916  0.061 
 C11 #19    N2 #8       4.237   -0.067    0.048   -0.114  -10.539  4.115  0.069 
 C11 #19    C1 #9       4.387   -0.063    0.038   -0.101   -0.718  4.193  0.068 
 C11 #19    C2 #10      4.815   -0.044    0.011   -0.055   -1.362  4.193  0.068 
 C11 #19    C8 #16      2.782    4.133    6.037   -1.905   -1.754  4.193  0.068 
 C12 #20    O1 #2       3.064    0.519    1.117   -0.597    5.998  3.916  0.061 
 C12 #20    O3 #4       4.402   -0.048    0.016   -0.064    5.818  3.955  0.064 
 C12 #20    O4 #5       4.239   -0.055    0.026   -0.082    6.038  3.955  0.064 
 C12 #20    N1 #7       4.211   -0.068    0.051   -0.119  -10.603  4.115  0.069 
 C12 #20    N2 #8       3.761   -0.035    0.214   -0.249   -8.891  4.115  0.069 
 C12 #20    C1 #9       3.142    1.070    1.949   -0.879   -0.749  4.193  0.068 
 C12 #20    C2 #10      3.827   -0.033    0.212   -0.246   -1.709  4.193  0.068 
 C12 #20    C3 #11      4.767   -0.046    0.013   -0.058    1.551  4.193  0.068 
 C12 #20    C5 #13      4.634   -0.052    0.018   -0.070    1.595  4.193  0.068 
 C12 #20    C6 #14      3.666    0.031    0.357   -0.325    2.011  4.193  0.068 
 C12 #20    C9 #17      2.791    4.015    5.883   -1.869    1.973  4.193  0.068 
 H3 #21     O2 #3       3.603   -0.030    0.014   -0.044   -7.090  3.368  0.034 
 H3 #21     O3 #4       2.742    0.149    0.411   -0.262   -9.278  3.368  0.034 
 H3 #21     N1 #7       2.645    0.699    1.157   -0.458   12.571  3.667  0.028 
 H3 #21     C1 #9       3.441   -0.010    0.083   -0.093    0.685  3.793  0.025 
 H3 #21     C5 #13      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #21     C6 #14      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H4 #22     C1 #9       3.919   -0.024    0.016   -0.040    0.803  3.793  0.025 
 H4 #22     C2 #10      3.405   -0.005    0.094   -0.099    1.438  3.793  0.025 
 H4 #22     C6 #14      3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H4 #22     H3 #21      2.478    0.055    0.195   -0.140    2.216  2.970  0.022 
 H5 #23     C1 #9       3.424   -0.008    0.088   -0.096    0.688  3.793  0.025 
 H5 #23     C2 #10      3.861   -0.024    0.020   -0.044    1.694  3.793  0.025 
 H5 #23     C3 #11      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #23     H4 #22      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H6 #24     S1 #1       2.914    0.632    1.198   -0.566    4.688  3.841  0.047 
 H6 #24     O1 #2       2.438    0.633    1.126   -0.493  -10.010  3.280  0.036 
 H6 #24     C2 #10      3.397   -0.004    0.097   -0.101    1.442  3.793  0.025 
 H6 #24     C3 #11      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H6 #24     C4 #12      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H6 #24     C7 #15      3.890   -0.024    0.018   -0.042    0.809  3.793  0.025 
 H6 #24     C12 #20     3.776   -0.025    0.026   -0.051   -1.953  3.793  0.025 
 H6 #24     H5 #23      2.458    0.066    0.214   -0.147    2.234  2.970  0.022 
 H9 #25     O4 #5       3.680   -0.028    0.011   -0.039   -6.944  3.368  0.034 
 H9 #25     O5 #6       2.617    0.327    0.682   -0.354   -9.713  3.368  0.034 
 H9 #25     N2 #8       2.649    0.687    1.141   -0.454   12.553  3.667  0.028 
 H9 #25     C7 #15      3.437   -0.009    0.084   -0.093    0.686  3.793  0.025 
 H9 #25     C11 #19     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #25     C12 #20     3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H10 #26    C7 #15      3.914   -0.024    0.016   -0.040    0.804  3.793  0.025 
 H10 #26    C8 #16      3.409   -0.006    0.093   -0.099    1.437  3.793  0.025 
 H10 #26    C12 #20     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H10 #26    H9 #25      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H11 #27    C7 #15      3.423   -0.008    0.088   -0.096    0.688  3.793  0.025 
 H11 #27    C8 #16      3.871   -0.024    0.019   -0.043    1.690  3.793  0.025 
 H11 #27    C9 #17      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H11 #27    H10 #26     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H12 #28    S1 #1       2.921    0.613    1.171   -0.558    4.678  3.841  0.047 
 H12 #28    O1 #2       2.782    0.060    0.272   -0.211   -8.795  3.280  0.036 
 H12 #28    C1 #9       2.977    0.200    0.437   -0.237    1.053  3.793  0.025 
 H12 #28    C2 #10      3.888   -0.024    0.018   -0.042    1.682  3.793  0.025 
 H12 #28    C5 #13      4.002   -0.022    0.012   -0.035   -1.844  3.793  0.025 
 H12 #28    C6 #14      3.070    0.119    0.313   -0.194   -2.395  3.793  0.025 
 H12 #28    C8 #16      3.402   -0.005    0.095   -0.100    1.439  3.793  0.025 
 H12 #28    C9 #17      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H12 #28    C10 #18     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H12 #28    H6 #24      2.996   -0.021    0.019   -0.041    2.453  2.970  0.022 
 H12 #28    H11 #27     2.461    0.065    0.212   -0.147    2.232  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIGCOL
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    N1 #3        10    C1 #4        41
 H1 #5        28    N1E #6       10    C1E #7       41    H1E #8       28
 S1E #9       72    S2E #10      72
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   N1 #3       NC=S   C1 #4       CS2M
 H1 #5       HNCS   N1E #6      NC=S   C1E #7      CS2M   H1E #8      HNCS
 S1E #9      S2CM   S2E #10     S2CM
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    N1 #3     -0.666    C1 #4      0.796
 H1 #5      0.370    N1E #6    -0.666    C1E #7     0.796    H1E #8     0.370
 S1E #9    -0.750    S2E #10   -0.750
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    N1 #3      0.000    C1 #4      0.000
 H1 #5      0.000    N1E #6     0.000    C1E #7     0.000    H1E #8     0.000
 S1E #9    -0.500    S2E #10   -0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.17032
 
 Bond Stretching          2.21292
 Angle Bending            8.30587
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.60562
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       17.89060
     vdW Attraction      -8.93359
     Net vdW              8.95701
 Electrostatic           15.30014
 
     RMS gradient =  2.71E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         72   41     0      1.704    1.678    0.026     0.213     4.519
 S2 #2      C1 #4         72   41     0      1.706    1.678    0.028     0.234     4.519
 N1 #3      C1 #4         10   41     0      1.339    1.325    0.014     0.104     7.466
 N1 #3      H1 #5         10   28     0      1.019    1.015    0.004     0.006     6.663
 N1 #3      N1E #6        10   10     0      1.440    1.374    0.066     1.097     3.977
 N1E #6     C1E #7        10   41     0      1.339    1.325    0.014     0.104     7.466
 N1E #6     H1E #8        10   28     0      1.019    1.015    0.004     0.006     6.663
 C1E #7     S1E #9        41   72     0      1.704    1.678    0.026     0.213     4.519
 C1E #7     S2E #10       41   72     0      1.706    1.678    0.028     0.234     4.519

      TOTAL BOND STRAIN ENERGY =     2.2129


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      H1    41   10   28    0     124.109    128.067     -3.958      0.198      0.560
 C1   N1 #3      N1E   41   10   10    0     122.109    113.743      8.366      1.787      1.237
 H1   N1 #3      N1E   28   10   10    0     113.782    114.715     -0.933      0.014      0.735
 S1   C1 #4      S2    72   41   72    0     123.159    130.128     -6.969      1.018      0.912
 S1   C1 #4      N1    72   41   10    0     114.435    121.240     -6.805      1.105      1.039
 S2   C1 #4      N1    72   41   10    0     122.407    121.240      1.167      0.031      1.039
 N1   N1E #6     C1E   10   10   41    0     122.109    113.743      8.366      1.787      1.237
 N1   N1E #6     H1E   10   10   28    0     113.783    114.715     -0.932      0.014      0.735
 C1E  N1E #6     H1E   41   10   28    0     124.108    128.067     -3.959      0.198      0.560
 N1E  C1E #7     S1E   10   41   72    0     114.435    121.240     -6.805      1.105      1.039
 N1E  C1E #7     S2E   10   41   72    0     122.407    121.240      1.167      0.031      1.039
 S1E  C1E #7     S2E   72   41   72    0     123.159    130.128     -6.969      1.018      0.912

     TOTAL ANGLE STRAIN ENERGY =     8.3059


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      H1    41   10   28    0     124.109     -3.958      0.014     -0.042      0.300
 H1   N1 #3      C1    28   10   41    0     124.109     -3.958      0.004     -0.004      0.100
 C1   N1 #3      N1E   41   10   10    0     122.109      8.366      0.014      0.089      0.300
 N1E  N1 #3      C1    10   10   41    0     122.109      8.366      0.066      0.417      0.300
 H1   N1 #3      N1E   28   10   10    0     113.782     -0.933      0.004     -0.001      0.100
 N1E  N1 #3      H1    10   10   28    0     113.782     -0.933      0.066     -0.046      0.300
 S1   C1 #4      S2    72   41   72    0     123.159     -6.969      0.026     -0.230      0.500
 S2   C1 #4      S1    72   41   72    0     123.159     -6.969      0.028     -0.241      0.500
 S1   C1 #4      N1    72   41   10    0     114.435     -6.805      0.026     -0.224      0.500
 N1   C1 #4      S1    10   41   72    0     114.435     -6.805      0.014     -0.073      0.300
 S2   C1 #4      N1    72   41   10    0     122.407      1.167      0.028      0.040      0.500
 N1   C1 #4      S2    10   41   72    0     122.407      1.167      0.014      0.012      0.300
 N1   N1E #6     C1E   10   10   41    0     122.109      8.366      0.066      0.417      0.300
 C1E  N1E #6     N1    41   10   10    0     122.109      8.366      0.014      0.089      0.300
 N1   N1E #6     H1E   10   10   28    0     113.783     -0.932      0.066     -0.046      0.300
 H1E  N1E #6     N1    28   10   10    0     113.783     -0.932      0.004     -0.001      0.100
 C1E  N1E #6     H1E   41   10   28    0     124.108     -3.959      0.014     -0.042      0.300
 H1E  N1E #6     C1E   28   10   41    0     124.108     -3.959      0.004     -0.004      0.100
 N1E  C1E #7     S1E   10   41   72    0     114.435     -6.805      0.014     -0.073      0.300
 S1E  C1E #7     N1E   72   41   10    0     114.435     -6.805      0.026     -0.224      0.500
 N1E  C1E #7     S2E   10   41   72    0     122.407      1.167      0.014      0.012      0.300
 S2E  C1E #7     N1E   72   41   10    0     122.407      1.167      0.028      0.040      0.500
 S1E  C1E #7     S2E   72   41   72    0     123.159     -6.969      0.026     -0.230      0.500
 S2E  C1E #7     S1E   72   41   72    0     123.159     -6.969      0.028     -0.241      0.500

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6056


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H1   N1E #6        41 10 28 10         0.000       0.000     -0.020
 C1   N1   N1E  H1 #5         41 10 10 28         0.000       0.000     -0.020
 H1   N1   N1E  C1 #4         28 10 10 41         0.000       0.000     -0.020
 S1   C1   S2   N1 #3         72 41 72 10         0.000       0.000      0.180
 S1   C1   N1   S2 #2         72 41 10 72         0.000       0.000      0.180
 S2   C1   N1   S1 #1         72 41 10 72         0.000       0.000      0.180
 N1   N1E  C1E  H1E #8        10 10 41 28         0.000       0.000     -0.020
 N1   N1E  H1E  C1E #7        10 10 28 41         0.000       0.000     -0.020
 C1E  N1E  H1E  N1 #3         41 10 28 10         0.000       0.000     -0.020
 N1E  C1E  S1E  S2E #10       10 41 72 72         0.000       0.000      0.180
 N1E  C1E  S2E  S1E #9        10 41 72 72         0.000       0.000      0.180
 S1E  C1E  S2E  N1E #6        72 41 72 10         0.000       0.000      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      N1 #3      H1       72  41  10  28     0       0.000     0.000   0.000   6.000   0.000
 S1   C1 #4      N1 #3      N1E      72  41  10  10     0    -180.000     0.000   0.000   6.000   0.000
 S2   C1 #4      N1 #3      H1       72  41  10  28     0     180.000     0.000   0.000   6.000   0.000
 S2   C1 #4      N1 #3      N1E      72  41  10  10     0       0.000     0.000   0.000   6.000   0.000
 N1   N1E #6     C1E #7     S1E      10  10  41  72     0    -180.000     0.000   0.000   6.000   0.000
 N1   N1E #6     C1E #7     S2E      10  10  41  72     0       0.001     0.000   0.000   6.000   0.000
 C1   N1 #3      N1E #6     C1E      41  10  10  41     0     179.999     0.000   0.000   0.000   0.000
 C1   N1 #3      N1E #6     H1E      41  10  10  28     0       0.000     0.000   0.000   0.000   0.000
 H1   N1 #3      N1E #6     C1E      28  10  10  41     0       0.000     0.000   0.000   0.000   0.000
 H1   N1 #3      N1E #6     H1E      28  10  10  28     0    -179.999     0.000   0.000   0.000   0.000
 H1E  N1E #6     C1E #7     S1E      28  10  41  72     0      -0.001     0.000   0.000   6.000   0.000
 H1E  N1E #6     C1E #7     S2E      28  10  41  72     0     179.999     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.257     8.957    17.891    -8.934    15.300     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #5      S1 #1       2.710   -0.019    0.072   -0.091  -25.045  2.924  0.028 
 N1E #6     S1 #1       3.946   -0.033    0.430   -0.463   31.128  4.379  0.118 
 N1E #6     S2 #2       3.027    4.755    7.303   -2.548   40.434  4.379  0.118 
 C1E #7     S1 #1       4.989   -0.082    0.024   -0.105  -39.341  4.407  0.119 
 C1E #7     S2 #2       4.363   -0.119    0.135   -0.254  -44.920  4.407  0.119 
 C1E #7     C1 #4       3.653   -0.038    0.201   -0.239   42.611  3.984  0.068 
 C1E #7     H1 #5       2.571    0.298    0.628   -0.330   27.990  3.299  0.033 
 H1E #8     S2 #2       2.526    0.024    0.167   -0.143  -35.779  2.924  0.028 
 H1E #8     C1 #4       2.571    0.298    0.628   -0.330   27.990  3.299  0.033 
 S1E #9     S2 #2       5.235   -0.197    0.065   -0.262   35.344  4.695  0.268 
 S1E #9     N1 #3       3.946   -0.033    0.430   -0.463   31.128  4.379  0.118 
 S1E #9     C1 #4       4.989   -0.082    0.024   -0.105  -39.341  4.407  0.119 
 S1E #9     H1E #8      2.710   -0.019    0.072   -0.091  -25.045  2.924  0.028 
 S2E #10    S1 #1       5.235   -0.197    0.065   -0.262   35.344  4.695  0.268 
 S2E #10    S2 #2       5.527   -0.152    0.032   -0.183   33.492  4.695  0.268 
 S2E #10    N1 #3       3.027    4.755    7.303   -2.548   40.434  4.379  0.118 
 S2E #10    C1 #4       4.363   -0.119    0.135   -0.254  -44.920  4.407  0.119 
 S2E #10    H1 #5       2.526    0.024    0.167   -0.143  -35.779  2.924  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIGCUR
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S11 #1       16    S21 #2       15    S31 #3       15    C11 #4        1
 C21 #5        3    C31 #6        1    H11 #7        5    H21 #8        5
 H31 #9        5    H41 #10       5    H51 #11       5    C31A #12      1
 S31A #13     15    H41A #14      5    H51A #15      5    C21A #16      3
 S11A #17     16    S21A #18     15    C11A #19      1    H11A #20      5
 H21A #21      5    H31A #22      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S11 #1      S=C    S21 #2      S      S31 #3      S      C11 #4      CR  
 C21 #5      CSS    C31 #6      CR     H11 #7      HC     H21 #8      HC  
 H31 #9      HC     H41 #10     HC     H51 #11     HC     C31A #12    CR  
 S31A #13    S      H41A #14    HC     H51A #15    HC     C21A #16    CSS 
 S11A #17    S=C    S21A #18    S      C11A #19    CR     H11A #20    HC  
 H21A #21    HC     H31A #22    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S11 #1    -0.380    S21 #2    -0.371    S31 #3    -0.371    C11 #4     0.230
 C21 #5     0.662    C31 #6     0.230    H11 #7     0.000    H21 #8     0.000
 H31 #9     0.000    H41 #10    0.000    H51 #11    0.000    C31A #12   0.230
 S31A #13  -0.371    H41A #14   0.000    H51A #15   0.000    C21A #16   0.662
 S11A #17  -0.380    S21A #18  -0.371    C11A #19   0.230    H11A #20   0.000
 H21A #21   0.000    H31A #22   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S11 #1     0.000    S21 #2     0.000    S31 #3     0.000    C11 #4     0.000
 C21 #5     0.000    C31 #6     0.000    H11 #7     0.000    H21 #8     0.000
 H31 #9     0.000    H41 #10    0.000    H51 #11    0.000    C31A #12   0.000
 S31A #13   0.000    H41A #14   0.000    H51A #15   0.000    C21A #16   0.000
 S11A #17   0.000    S21A #18   0.000    C11A #19   0.000    H11A #20   0.000
 H21A #21   0.000    H31A #22   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -17.62974
 
 Bond Stretching          0.39187
 Angle Bending            2.32996
 Out-of-Plane Bending     0.00720
 Stretch-Bend             0.06965
 Bond Torsion
     Rotatable Bonds     10.83461
     Ring Bonds           0.00000
     Total Torsion       10.83461
 Nonbonded
     vdW Repulsion       22.65555
     vdW Attraction     -17.52432
     Net vdW              5.13123
 Electrostatic          -36.39425
 
     RMS gradient =  1.23E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S11 #1     C21 #5        16    3     0      1.672    1.665    0.007     0.016     4.735
 S21 #2     C11 #4        15    1     0      1.807    1.805    0.002     0.001     2.893
 S21 #2     C21 #5        15    3     0      1.758    1.748    0.010     0.025     3.536
 S31 #3     C21 #5        15    3     0      1.758    1.748    0.010     0.026     3.536
 S31 #3     C31 #6        15    1     0      1.824    1.805    0.019     0.070     2.893
 C11 #4     H11 #7         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #4     H21 #8         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #4     H31 #9         1    5     0      1.093    1.093    0.000     0.000     4.766
 C31 #6     H41 #10        1    5     0      1.095    1.093    0.002     0.001     4.766
 C31 #6     H51 #11        1    5     0      1.094    1.093    0.001     0.001     4.766
 C31 #6     C31A #12       1    1     0      1.528    1.508    0.020     0.115     4.258
 C31A #12   S31A #13       1   15     0      1.824    1.805    0.019     0.070     2.893
 C31A #12   H41A #14       1    5     0      1.095    1.093    0.002     0.001     4.766
 C31A #12   H51A #15       1    5     0      1.094    1.093    0.001     0.001     4.766
 S31A #13   C21A #16      15    3     0      1.758    1.748    0.010     0.025     3.536
 C21A #16   S11A #17       3   16     0      1.672    1.665    0.007     0.016     4.735
 C21A #16   S21A #18       3   15     0      1.758    1.748    0.010     0.025     3.536
 S21A #18   C11A #19      15    1     0      1.807    1.805    0.002     0.001     2.893
 C11A #19   H11A #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11A #19   H21A #21       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11A #19   H31A #22       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.3919


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C11  S21 #2     C21    1   15    3    0      98.916     97.326      1.590      0.073      1.325
 C21  S31 #3     C31    3   15    1    0     100.742     97.326      3.416      0.331      1.325
 S21  C11 #4     H11   15    1    5    0     109.170    109.609     -0.439      0.002      0.576
 S21  C11 #4     H21   15    1    5    0     110.743    109.609      1.134      0.016      0.576
 S21  C11 #4     H31   15    1    5    0     110.714    109.609      1.105      0.015      0.576
 H11  C11 #4     H21    5    1    5    0     108.418    108.836     -0.418      0.002      0.516
 H11  C11 #4     H31    5    1    5    0     108.449    108.836     -0.387      0.002      0.516
 H21  C11 #4     H31    5    1    5    0     109.285    108.836      0.449      0.002      0.516
 S11  C21 #5     S21   16    3   15    0     122.677    124.329     -1.652      0.059      0.981
 S11  C21 #5     S31   16    3   15    0     123.639    124.329     -0.690      0.010      0.981
 S21  C21 #5     S31   15    3   15    0     113.680    115.620     -1.940      0.093      1.109
 S31  C31 #6     H41   15    1    5    0     109.834    109.609      0.225      0.001      0.576
 S31  C31 #6     H51   15    1    5    0     105.829    109.609     -3.780      0.185      0.576
 S31  C31 #6     C31A  15    1    1    0     111.983    107.397      4.586      0.332      0.743
 H41  C31 #6     H51    5    1    5    0     107.202    108.836     -1.634      0.031      0.516
 H41  C31 #6     C31A   5    1    1    0     111.433    110.549      0.884      0.011      0.636
 H51  C31 #6     C31A   5    1    1    0     110.302    110.549     -0.247      0.001      0.636
 C31  C31A #12   S31A   1    1   15    0     111.982    107.397      4.585      0.332      0.743
 C31  C31A #12   H41A   1    1    5    0     111.433    110.549      0.884      0.011      0.636
 C31  C31A #12   H51A   1    1    5    0     110.298    110.549     -0.251      0.001      0.636
 S31A C31A #12   H41A  15    1    5    0     109.835    109.609      0.226      0.001      0.576
 S31A C31A #12   H51A  15    1    5    0     105.830    109.609     -3.779      0.185      0.576
 H41A C31A #12   H51A   5    1    5    0     107.206    108.836     -1.630      0.030      0.516
 C31A S31A #13   C21A   1   15    3    0     100.740     97.326      3.414      0.331      1.325
 S31A C21A #16   S11A  15    3   16    0     123.637    124.329     -0.692      0.010      0.981
 S31A C21A #16   S21A  15    3   15    0     113.681    115.620     -1.939      0.093      1.109
 S11A C21A #16   S21A  16    3   15    0     122.677    124.329     -1.652      0.059      0.981
 C21A S21A #18   C11A   3   15    1    0      98.916     97.326      1.590      0.073      1.325
 S21A C11A #19   H11A  15    1    5    0     109.170    109.609     -0.439      0.002      0.576
 S21A C11A #19   H21A  15    1    5    0     110.744    109.609      1.135      0.016      0.576
 S21A C11A #19   H31A  15    1    5    0     110.711    109.609      1.102      0.015      0.576
 H11A C11A #19   H21A   5    1    5    0     108.419    108.836     -0.417      0.002      0.516
 H11A C11A #19   H31A   5    1    5    0     108.450    108.836     -0.386      0.002      0.516
 H21A C11A #19   H31A   5    1    5    0     109.284    108.836      0.448      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.3300


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C11  S21 #2     C21    1   15    3    0      98.916      1.590      0.002      0.003      0.300
 C21  S21 #2     C11    3   15    1    0      98.916      1.590      0.010      0.012      0.300
 C21  S31 #3     C31    3   15    1    0     100.742      3.416      0.010      0.026      0.300
 C31  S31 #3     C21    1   15    3    0     100.742      3.416      0.019      0.048      0.300
 S21  C11 #4     H11   15    1    5    0     109.170     -0.439      0.002     -0.001      0.255
 H11  C11 #4     S21    5    1   15    0     109.170     -0.439      0.000      0.000      0.018
 S21  C11 #4     H21   15    1    5    0     110.743      1.134      0.002      0.002      0.255
 H21  C11 #4     S21    5    1   15    0     110.743      1.134      0.000      0.000      0.018
 S21  C11 #4     H31   15    1    5    0     110.714      1.105      0.002      0.002      0.255
 H31  C11 #4     S21    5    1   15    0     110.714      1.105      0.000      0.000      0.018
 H11  C11 #4     H21    5    1    5    0     108.418     -0.418      0.000      0.000      0.115
 H21  C11 #4     H11    5    1    5    0     108.418     -0.418      0.000      0.000      0.115
 H11  C11 #4     H31    5    1    5    0     108.449     -0.387      0.000      0.000      0.115
 H31  C11 #4     H11    5    1    5    0     108.449     -0.387      0.000      0.000      0.115
 H21  C11 #4     H31    5    1    5    0     109.285      0.449      0.000      0.000      0.115
 H31  C11 #4     H21    5    1    5    0     109.285      0.449      0.000      0.000      0.115
 S11  C21 #5     S21   16    3   15    0     122.677     -1.652      0.007     -0.014      0.500
 S21  C21 #5     S11   15    3   16    0     122.677     -1.652      0.010     -0.021      0.500
 S11  C21 #5     S31   16    3   15    0     123.639     -0.690      0.007     -0.006      0.500
 S31  C21 #5     S11   15    3   16    0     123.639     -0.690      0.010     -0.009      0.500
 S21  C21 #5     S31   15    3   15    0     113.680     -1.940      0.010     -0.024      0.500
 S31  C21 #5     S21   15    3   15    0     113.680     -1.940      0.010     -0.025      0.500
 S31  C31 #6     H41   15    1    5    0     109.834      0.225      0.019      0.003      0.255
 H41  C31 #6     S31    5    1   15    0     109.834      0.225      0.002      0.000      0.018
 S31  C31 #6     H51   15    1    5    0     105.829     -3.780      0.019     -0.045      0.255
 H51  C31 #6     S31    5    1   15    0     105.829     -3.780      0.001      0.000      0.018
 S31  C31 #6     C31A  15    1    1    0     111.983      4.586      0.019      0.047      0.217
 C31A C31 #6     S31    1    1   15    0     111.983      4.586      0.020      0.032      0.139
 H41  C31 #6     H51    5    1    5    0     107.202     -1.634      0.002     -0.001      0.115
 H51  C31 #6     H41    5    1    5    0     107.202     -1.634      0.001     -0.001      0.115
 H41  C31 #6     C31A   5    1    1    0     111.433      0.884      0.002      0.000      0.070
 C31A C31 #6     H41    1    1    5    0     111.433      0.884      0.020      0.010      0.227
 H51  C31 #6     C31A   5    1    1    0     110.302     -0.247      0.001      0.000      0.070
 C31A C31 #6     H51    1    1    5    0     110.302     -0.247      0.020     -0.003      0.227
 C31  C31A #12   S31A   1    1   15    0     111.982      4.585      0.020      0.032      0.139
 S31A C31A #12   C31   15    1    1    0     111.982      4.585      0.019      0.047      0.217
 C31  C31A #12   H41A   1    1    5    0     111.433      0.884      0.020      0.010      0.227
 H41A C31A #12   C31    5    1    1    0     111.433      0.884      0.002      0.000      0.070
 C31  C31A #12   H51A   1    1    5    0     110.298     -0.251      0.020     -0.003      0.227
 H51A C31A #12   C31    5    1    1    0     110.298     -0.251      0.001      0.000      0.070
 S31A C31A #12   H41A  15    1    5    0     109.835      0.226      0.019      0.003      0.255
 H41A C31A #12   S31A   5    1   15    0     109.835      0.226      0.002      0.000      0.018
 S31A C31A #12   H51A  15    1    5    0     105.830     -3.779      0.019     -0.045      0.255
 H51A C31A #12   S31A   5    1   15    0     105.830     -3.779      0.001      0.000      0.018
 H41A C31A #12   H51A   5    1    5    0     107.206     -1.630      0.002     -0.001      0.115
 H51A C31A #12   H41A   5    1    5    0     107.206     -1.630      0.001     -0.001      0.115
 C31A S31A #13   C21A   1   15    3    0     100.740      3.414      0.019      0.048      0.300
 C21A S31A #13   C31A   3   15    1    0     100.740      3.414      0.010      0.026      0.300
 S31A C21A #16   S11A  15    3   16    0     123.637     -0.692      0.010     -0.009      0.500
 S11A C21A #16   S31A  16    3   15    0     123.637     -0.692      0.007     -0.006      0.500
 S31A C21A #16   S21A  15    3   15    0     113.681     -1.939      0.010     -0.024      0.500
 S21A C21A #16   S31A  15    3   15    0     113.681     -1.939      0.010     -0.024      0.500
 S11A C21A #16   S21A  16    3   15    0     122.677     -1.652      0.007     -0.014      0.500
 S21A C21A #16   S11A  15    3   16    0     122.677     -1.652      0.010     -0.021      0.500
 C21A S21A #18   C11A   3   15    1    0      98.916      1.590      0.010      0.012      0.300
 C11A S21A #18   C21A   1   15    3    0      98.916      1.590      0.002      0.003      0.300
 S21A C11A #19   H11A  15    1    5    0     109.170     -0.439      0.002     -0.001      0.255
 H11A C11A #19   S21A   5    1   15    0     109.170     -0.439      0.000      0.000      0.018
 S21A C11A #19   H21A  15    1    5    0     110.744      1.135      0.002      0.002      0.255
 H21A C11A #19   S21A   5    1   15    0     110.744      1.135      0.000      0.000      0.018
 S21A C11A #19   H31A  15    1    5    0     110.711      1.102      0.002      0.002      0.255
 H31A C11A #19   S21A   5    1   15    0     110.711      1.102      0.000      0.000      0.018
 H11A C11A #19   H21A   5    1    5    0     108.419     -0.417      0.000      0.000      0.115
 H21A C11A #19   H11A   5    1    5    0     108.419     -0.417      0.000      0.000      0.115
 H11A C11A #19   H31A   5    1    5    0     108.450     -0.386      0.000      0.000      0.115
 H31A C11A #19   H11A   5    1    5    0     108.450     -0.386      0.000      0.000      0.115
 H21A C11A #19   H31A   5    1    5    0     109.284      0.448      0.000      0.000      0.115
 H31A C11A #19   H21A   5    1    5    0     109.284      0.448      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0697


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S11  C21  S21  S31 #3        16  3 15 15         0.662       0.001      0.130
 S11  C21  S31  S21 #2        16  3 15 15        -0.670       0.001      0.130
 S21  C21  S31  S11 #1        15  3 15 16         0.609       0.001      0.130
 S31A C21A S11A S21A #18      15  3 16 15        -0.673       0.001      0.130
 S31A C21A S21A S11A #17      15  3 15 16         0.611       0.001      0.130
 S11A C21A S21A S31A #13      16  3 15 15        -0.665       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0072


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S11  C21 #5     S21 #2     C11      16   3  15   1     0     -88.150     1.422   0.000   1.423   0.000
 S11  C21 #5     S31 #3     C31      16   3  15   1     0     -71.843     1.285   0.000   1.423   0.000
 S21  C21 #5     S31 #3     C31      15   3  15   1     0     108.888     1.274   0.000   1.423   0.000
 S31  C21 #5     S21 #2     C11      15   3  15   1     0      91.127     1.422   0.000   1.423   0.000
 S31  C31 #6     C31A #12   S31A     15   1   1  15     0    -180.000     0.000  -0.177   0.000   0.049
 S31  C31 #6     C31A #12   H41A     15   1   1   5     0     -56.526     0.441   1.142  -0.644   0.367
 S31  C31 #6     C31A #12   H51A     15   1   1   5     0      62.422     0.331   1.142  -0.644   0.367
 C21  S21 #2     C11 #4     H11       3  15   1   5     0    -178.809     0.000   0.000   0.000   0.400
 C21  S21 #2     C11 #4     H21       3  15   1   5     0      61.894     0.001   0.000   0.000   0.400
 C21  S21 #2     C11 #4     H31       3  15   1   5     0     -59.490     0.000   0.000   0.000   0.400
 C21  S31 #3     C31 #6     H41       3  15   1   5     0      52.473     0.015   0.000   0.000   0.400
 C21  S31 #3     C31 #6     H51       3  15   1   5     0     167.880     0.039   0.000   0.000   0.400
 C21  S31 #3     C31 #6     C31A      3  15   1   1     0     -71.896     0.038   0.000   0.000   0.400
 C31  C31A #12   S31A #13   C21A      1   1  15   3     0      71.895     0.038   0.000   0.000   0.400
 H41  C31 #6     C31A #12   S31A      5   1   1  15     0      56.526     0.441   1.142  -0.644   0.367
 H41  C31 #6     C31A #12   H41A      5   1   1   5     0     180.000     0.000   0.284  -1.386   0.314
 H41  C31 #6     C31A #12   H51A      5   1   1   5     0     -61.052    -0.850   0.284  -1.386   0.314
 H51  C31 #6     C31A #12   S31A      5   1   1  15     0     -62.420     0.331   1.142  -0.644   0.367
 H51  C31 #6     C31A #12   H41A      5   1   1   5     0      61.053    -0.850   0.284  -1.386   0.314
 H51  C31 #6     C31A #12   H51A      5   1   1   5     0    -179.998     0.000   0.284  -1.386   0.314
 C31A S31A #13   C21A #16   S11A      1  15   3  16     0      71.845     1.285   0.000   1.423   0.000
 C31A S31A #13   C21A #16   S21A      1  15   3  15     0    -108.890     1.274   0.000   1.423   0.000
 S31A C21A #16   S21A #18   C11A     15   3  15   1     0     -91.126     1.422   0.000   1.423   0.000
 H41A C31A #12   S31A #13   C21A      5   1  15   3     0     -52.474     0.015   0.000   0.000   0.400
 H51A C31A #12   S31A #13   C21A      5   1  15   3     0    -167.886     0.039   0.000   0.000   0.400
 C21A S21A #18   C11A #19   H11A      3  15   1   5     0     178.808     0.000   0.000   0.000   0.400
 C21A S21A #18   C11A #19   H21A      3  15   1   5     0     -61.892     0.001   0.000   0.000   0.400
 C21A S21A #18   C11A #19   H31A      3  15   1   5     0      59.491     0.000   0.000   0.000   0.400
 S11A C21A #16   S21A #18   C11A     16   3  15   1     0      88.147     1.422   0.000   1.423   0.000

   TOTAL TORSION STRAIN ENERGY =    10.8346


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.428     5.131    22.656   -17.524   -36.394    10.835

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C11 #4     S11 #1      3.695    0.218    0.924   -0.706   -5.812  4.372  0.118 
 C11 #4     S31 #3      3.664    0.050    0.654   -0.605   -5.722  4.180  0.128 
 C31 #6     S11 #1      3.569    0.485    1.367   -0.883   -6.014  4.372  0.118 
 C31 #6     S21 #2      3.941   -0.107    0.269   -0.376   -5.325  4.180  0.128 
 H11 #7     C21 #5      3.690   -0.027    0.022   -0.050    0.000  3.633  0.027 
 H21 #8     S11 #1      3.385    0.165    0.455   -0.290    0.000  4.159  0.038 
 H21 #8     S31 #3      4.111   -0.041    0.025   -0.066    0.000  3.929  0.044 
 H21 #8     C21 #5      2.911    0.159    0.390   -0.231    0.000  3.633  0.027 
 H31 #9     S11 #1      4.034   -0.037    0.056   -0.093    0.000  4.159  0.038 
 H31 #9     S31 #3      3.313    0.087    0.357   -0.270    0.000  3.929  0.044 
 H31 #9     C21 #5      2.888    0.182    0.425   -0.243    0.000  3.633  0.027 
 H41 #10    S11 #1      3.127    0.573    1.055   -0.482    0.000  4.159  0.038 
 H41 #10    S21 #2      4.287   -0.036    0.014   -0.050    0.000  3.929  0.044 
 H41 #10    C21 #5      2.871    0.201    0.454   -0.253    0.000  3.633  0.027 
 H51 #11    S11 #1      4.481   -0.032    0.014   -0.047    0.000  4.159  0.038 
 H51 #11    C21 #5      3.695   -0.027    0.022   -0.049    0.000  3.633  0.027 
 C31A #12   S11 #1      4.291   -0.117    0.150   -0.267   -6.686  4.372  0.118 
 C31A #12   S21 #2      3.862   -0.083    0.346   -0.429   -7.243  4.180  0.128 
 C31A #12   C21 #5      3.299    0.181    0.625   -0.445   11.322  3.961  0.068 
 S31A #13   S11 #1      5.545   -0.120    0.018   -0.139    8.367  4.529  0.263 
 S31A #13   S21 #2      5.525   -0.102    0.012   -0.114    8.199  4.369  0.268 
 S31A #13   S31 #3      4.451   -0.264    0.212   -0.475    7.616  4.369  0.268 
 S31A #13   C21 #5      4.914   -0.076    0.016   -0.092  -16.431  4.198  0.129 
 S31A #13   H41 #10     2.968    0.629    1.176   -0.547    0.000  3.929  0.044 
 S31A #13   H51 #11     3.002    0.538    1.046   -0.508    0.000  3.929  0.044 
 H41A #14   S21 #2      3.961   -0.044    0.040   -0.084    0.000  3.929  0.044 
 H41A #14   S31 #3      2.968    0.629    1.176   -0.547    0.000  3.929  0.044 
 H41A #14   C21 #5      3.725   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H41A #14   H41 #10     3.094   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H41A #14   H51 #11     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H51A #15   S11 #1      3.824   -0.023    0.109   -0.131    0.000  4.159  0.038 
 H51A #15   S21 #2      3.185    0.208    0.556   -0.348    0.000  3.929  0.044 
 H51A #15   S31 #3      3.002    0.538    1.046   -0.509    0.000  3.929  0.044 
 H51A #15   C21 #5      2.899    0.171    0.408   -0.238    0.000  3.633  0.027 
 H51A #15   H41 #10     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H51A #15   H51 #11     3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 C21A #16   S31 #3      4.914   -0.076    0.016   -0.092  -16.431  4.198  0.129 
 C21A #16   C31 #6      3.299    0.181    0.625   -0.445   11.322  3.961  0.068 
 C21A #16   H41 #10     3.725   -0.027    0.020   -0.047    0.000  3.633  0.027 
 C21A #16   H51 #11     2.899    0.171    0.409   -0.238    0.000  3.633  0.027 
 C21A #16   H41A #14    2.871    0.201    0.454   -0.253    0.000  3.633  0.027 
 C21A #16   H51A #15    3.695   -0.027    0.022   -0.049    0.000  3.633  0.027 
 S11A #17   S31 #3      5.545   -0.120    0.018   -0.139    8.368  4.529  0.263 
 S11A #17   C31 #6      4.291   -0.117    0.150   -0.267   -6.686  4.372  0.118 
 S11A #17   H51 #11     3.824   -0.023    0.109   -0.131    0.000  4.159  0.038 
 S11A #17   C31A #12    3.569    0.485    1.368   -0.883   -6.015  4.372  0.118 
 S11A #17   H41A #14    3.127    0.573    1.056   -0.482    0.000  4.159  0.038 
 S11A #17   H51A #15    4.481   -0.032    0.014   -0.047    0.000  4.159  0.038 
 S21A #18   S31 #3      5.525   -0.102    0.012   -0.114    8.199  4.369  0.268 
 S21A #18   C31 #6      3.862   -0.083    0.346   -0.429   -7.243  4.180  0.128 
 S21A #18   H41 #10     3.961   -0.044    0.040   -0.084    0.000  3.929  0.044 
 S21A #18   H51 #11     3.185    0.208    0.556   -0.348    0.000  3.929  0.044 
 S21A #18   C31A #12    3.941   -0.107    0.269   -0.376   -5.325  4.180  0.128 
 S21A #18   H41A #14    4.287   -0.036    0.014   -0.050    0.000  3.929  0.044 
 C11A #19   S31A #13    3.664    0.050    0.654   -0.605   -5.722  4.180  0.128 
 C11A #19   S11A #17    3.695    0.218    0.924   -0.706   -5.812  4.372  0.118 
 H11A #20   C21A #16    3.690   -0.027    0.022   -0.050    0.000  3.633  0.027 
 H21A #21   S31A #13    4.111   -0.041    0.025   -0.066    0.000  3.929  0.044 
 H21A #21   C21A #16    2.911    0.159    0.390   -0.231    0.000  3.633  0.027 
 H21A #21   S11A #17    3.385    0.165    0.455   -0.290    0.000  4.159  0.038 
 H31A #22   S31A #13    3.313    0.087    0.357   -0.270    0.000  3.929  0.044 
 H31A #22   C21A #16    2.888    0.182    0.425   -0.243    0.000  3.633  0.027 
 H31A #22   S11A #17    4.034   -0.037    0.056   -0.093    0.000  4.159  0.038 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIGLEK

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O11 #3        7    O13 #4        6
 O14 #5        6    O15 #6       32    O16 #7       32    N1 #8        10
 N2 #9        45    C1 #10        3    C2 #11       20    C3 #12       20
 C4 #13        1    C5 #14       37    C6 #15       37    C7 #16       37
 C8 #17       37    C9 #18       37    C10 #19      37    C11 #20       3
 C12 #21      37    C13 #22      37    C14 #23      37    C15 #24      37
 C16 #25      37    C17 #26      37    H2 #27        5    H3 #28        5
 H41 #29       5    H42 #30       5    H6 #31        5    H7 #32        5
 H9 #33        5    H10 #34       5    H15 #35       5    H16 #36       5
 H17 #37       5    H1 #38       28    H14 #39      29    H13 #40      29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CO   O2 #2       OC=O   O11 #3      O=CN   O13 #4      OC=C
 O14 #5      OC=C   O15 #6      O2N    O16 #7      O2N    N1 #8       NC=O
 N2 #9       NO2    C1 #10      COO    C2 #11      CR4R   C3 #12      CR4R
 C4 #13      CR     C5 #14      CB     C6 #15      CB     C7 #16      CB  
 C8 #17      CB     C9 #18      CB     C10 #19     CB     C11 #20     C=ON
 C12 #21     CB     C13 #22     CB     C14 #23     CB     C15 #24     CB  
 C16 #25     CB     C17 #26     CB     H2 #27      HC     H3 #28      HC  
 H41 #29     HC     H42 #30     HC     H6 #31      HC     H7 #32      HC  
 H9 #33      HC     H10 #34     HC     H15 #35     HC     H16 #36     HC  
 H17 #37     HC     H1 #38      HNCO   H14 #39     HOCC   H13 #40     HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.408    O11 #3    -0.570    O13 #4    -0.532
 O14 #5    -0.532    O15 #6    -0.520    O16 #7    -0.520    N1 #8     -0.655
 N2 #9      0.907    C1 #10     0.667    C2 #11     0.278    C3 #12     0.258
 C4 #13     0.143    C5 #14    -0.143    C6 #15    -0.150    C7 #16    -0.150
 C8 #17     0.133    C9 #18    -0.150    C10 #19   -0.150    C11 #20    0.544
 C12 #21    0.086    C13 #22    0.083    C14 #23    0.083    C15 #24   -0.150
 C16 #25   -0.150    C17 #26   -0.150    H2 #27     0.000    H3 #28     0.000
 H41 #29    0.000    H42 #30    0.000    H6 #31     0.150    H7 #32     0.150
 H9 #33     0.150    H10 #34    0.150    H15 #35    0.150    H16 #36    0.150
 H17 #37    0.150    H1 #38     0.370    H14 #39    0.450    H13 #40    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O11 #3     0.000    O13 #4     0.000
 O14 #5     0.000    O15 #6     0.000    O16 #7     0.000    N1 #8      0.000
 N2 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    C9 #18     0.000    C10 #19    0.000    C11 #20    0.000
 C12 #21    0.000    C13 #22    0.000    C14 #23    0.000    C15 #24    0.000
 C16 #25    0.000    C17 #26    0.000    H2 #27     0.000    H3 #28     0.000
 H41 #29    0.000    H42 #30    0.000    H6 #31     0.000    H7 #32     0.000
 H9 #33     0.000    H10 #34    0.000    H15 #35    0.000    H16 #36    0.000
 H17 #37    0.000    H1 #38     0.000    H14 #39    0.000    H13 #40    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     87.73651
 
 Bond Stretching          5.41301
 Angle Bending           13.60935
 Out-of-Plane Bending     0.08715
 Stretch-Bend             0.25045
 Bond Torsion
     Rotatable Bonds      2.04082
     Ring Bonds           2.24619
     Total Torsion        4.28701
 Nonbonded
     vdW Repulsion      100.70518
     vdW Attraction     -55.84526
     Net vdW             44.85992
 Electrostatic           19.22962
 
     RMS gradient =  3.50E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #10         7    3     0      1.209    1.222   -0.013     0.151    12.950
 O2 #2      C1 #10         6    3     0      1.356    1.355    0.001     0.000     5.801
 O2 #2      C3 #12         6   20     0      1.468    1.433    0.035     0.450     5.623
 O11 #3     C11 #20        7    3     0      1.229    1.222    0.007     0.051    12.950
 O13 #4     C13 #22        6   37     0      1.375    1.376   -0.001     0.001     5.614
 O13 #4     H13 #40        6   29     0      0.986    0.973    0.013     0.088     7.839
 O14 #5     C14 #23        6   37     0      1.365    1.376   -0.011     0.047     5.614
 O14 #5     H14 #39        6   29     0      0.979    0.973    0.006     0.019     7.839
 O15 #6     N2 #9         32   45     0      1.239    1.233    0.006     0.027     9.420
 O16 #7     N2 #9         32   45     0      1.240    1.233    0.007     0.031     9.420
 N1 #8      C2 #11        10   20     0      1.485    1.456    0.029     0.250     4.240
 N1 #8      C11 #20       10    3     0      1.379    1.369    0.010     0.039     5.829
 N1 #8      H1 #38        10   28     0      1.013    1.015   -0.002     0.002     6.663
 N2 #9      C8 #17        45   37     0      1.468    1.431    0.037     0.427     4.705
 C1 #10     C2 #11         3   20     0      1.545    1.530    0.015     0.055     3.298
 C2 #11     C3 #12        20   20     0      1.550    1.526    0.024     0.143     3.663
 C2 #11     H2 #27        20    5     0      1.097    1.093    0.004     0.005     4.852
 C3 #12     C4 #13        20    1     0      1.531    1.504    0.027     0.226     4.650
 C3 #12     H3 #28        20    5     0      1.098    1.093    0.005     0.009     4.852
 C4 #13     C5 #14         1   37     0      1.511    1.486    0.025     0.213     4.957
 C4 #13     H41 #29        1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #13     H42 #30        1    5     0      1.097    1.093    0.004     0.007     4.766
 C5 #14     C6 #15        37   37     0      1.403    1.374    0.029     0.319     5.573
 C5 #14     C10 #19       37   37     0      1.405    1.374    0.031     0.367     5.573
 C6 #15     C7 #16        37   37     0      1.398    1.374    0.024     0.217     5.573
 C6 #15     H6 #31        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #16     C8 #17        37   37     0      1.400    1.374    0.026     0.249     5.573
 C7 #16     H7 #32        37    5     0      1.088    1.084    0.004     0.007     5.306
 C8 #17     C9 #18        37   37     0      1.399    1.374    0.025     0.237     5.573
 C9 #18     C10 #19       37   37     0      1.397    1.374    0.023     0.207     5.573
 C9 #18     H9 #33        37    5     0      1.088    1.084    0.004     0.007     5.306
 C10 #19    H10 #34       37    5     0      1.089    1.084    0.005     0.008     5.306
 C11 #20    C12 #21        3   37     1      1.486    1.457    0.029     0.251     4.488
 C12 #21    C13 #22       37   37     0      1.402    1.374    0.028     0.303     5.573
 C12 #21    C17 #26       37   37     0      1.404    1.374    0.030     0.342     5.573
 C13 #22    C14 #23       37   37     0      1.393    1.374    0.019     0.143     5.573
 C14 #23    C15 #24       37   37     0      1.387    1.374    0.013     0.069     5.573
 C15 #24    C16 #25       37   37     0      1.394    1.374    0.020     0.159     5.573
 C15 #24    H15 #35       37    5     0      1.087    1.084    0.003     0.003     5.306
 C16 #25    C17 #26       37   37     0      1.400    1.374    0.026     0.264     5.573
 C16 #25    H16 #36       37    5     0      1.088    1.084    0.004     0.006     5.306
 C17 #26    H17 #37       37    5     0      1.086    1.084    0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     5.4130


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O2 #2      C3     3    6   20    4      92.737     91.216      1.521      0.088      1.748
 C13  O13 #4     H13   37    6   29    0     107.230    105.409      1.821      0.052      0.726
 C14  O14 #5     H14   37    6   29    0     105.232    105.409     -0.177      0.001      0.726
 C2   N1 #8      C11   20   10    3    0     120.622    122.540     -1.918      0.076      0.936
 C2   N1 #8      H1    20   10   28    0     119.377    123.394     -4.017      0.202      0.555
 C11  N1 #8      H1     3   10   28    0     119.961    120.277     -0.316      0.001      0.575
 O15  N2 #9      O16   32   45   32    0     124.476    128.036     -3.560      0.418      1.467
 O15  N2 #9      C8    32   45   37    0     117.815    117.857     -0.042      0.000      1.298
 O16  N2 #9      C8    32   45   37    0     117.707    117.857     -0.150      0.001      1.298
 O1   C1 #10     O2     7    3    6    0     128.541    124.425      4.116      0.417      1.155
 O1   C1 #10     C2     7    3   20    0     137.353    129.492      7.861      0.913      0.713
 O2   C1 #10     C2     6    3   20    4      94.077     93.130      0.947      0.029      1.495
 N1   C2 #11     C1    10   20    3    0     116.202    113.988      2.214      0.108      1.016
 N1   C2 #11     C3    10   20   20    0     117.991    113.170      4.821      0.508      1.032
 N1   C2 #11     H2    10   20    5    0     111.727    112.010     -0.283      0.001      0.663
 C1   C2 #11     C3     3   20   20    4      82.706     88.961     -6.255      1.364      1.524
 C1   C2 #11     H2     3   20    5    0     111.179    112.989     -1.810      0.045      0.624
 C3   C2 #11     H2    20   20    5    0     114.080    113.940      0.140      0.000      0.564
 O2   C3 #12     C2     6   20   20    4      89.613     93.413     -3.800      0.466      1.433
 O2   C3 #12     C4     6   20    1    0     108.554    110.677     -2.123      0.123      1.231
 O2   C3 #12     H3     6   20    5    0     108.965    111.352     -2.387      0.104      0.818
 C2   C3 #12     C4    20   20    1    0     123.094    113.313      9.781      0.981      0.502
 C2   C3 #12     H3    20   20    5    0     112.028    113.940     -1.912      0.046      0.564
 C4   C3 #12     H3     1   20    5    0     111.633    114.057     -2.424      0.055      0.417
 C3   C4 #13     C5    20    1   37    0     112.739    107.428      5.311      0.626      1.052
 C3   C4 #13     H41   20    1    5    0     109.823    111.000     -1.177      0.022      0.706
 C3   C4 #13     H42   20    1    5    0     109.657    111.000     -1.343      0.028      0.706
 C5   C4 #13     H41   37    1    5    0     108.115    109.491     -1.376      0.026      0.627
 C5   C4 #13     H42   37    1    5    0     109.910    109.491      0.419      0.002      0.627
 H41  C4 #13     H42    5    1    5    0     106.389    108.836     -2.447      0.069      0.516
 C4   C5 #14     C6     1   37   37    0     121.393    120.419      0.974      0.017      0.803
 C4   C5 #14     C10    1   37   37    0     119.660    120.419     -0.759      0.010      0.803
 C6   C5 #14     C10   37   37   37    0     118.914    119.977     -1.063      0.017      0.669
 C5   C6 #15     C7    37   37   37    0     120.667    119.977      0.690      0.007      0.669
 C5   C6 #15     H6    37   37    5    0     120.843    120.571      0.272      0.001      0.563
 C7   C6 #15     H6    37   37    5    0     118.490    120.571     -2.081      0.054      0.563
 C6   C7 #16     C8    37   37   37    0     119.630    119.977     -0.347      0.002      0.669
 C6   C7 #16     H7    37   37    5    0     119.116    120.571     -1.455      0.026      0.563
 C8   C7 #16     H7    37   37    5    0     121.253    120.571      0.682      0.006      0.563
 N2   C8 #17     C7    45   37   37    0     119.754    112.337      7.417      1.274      1.114
 N2   C8 #17     C9    45   37   37    0     119.791    112.337      7.454      1.286      1.114
 C7   C8 #17     C9    37   37   37    0     120.455    119.977      0.478      0.003      0.669
 C8   C9 #18     C10   37   37   37    0     119.479    119.977     -0.498      0.004      0.669
 C8   C9 #18     H9    37   37    5    0     121.235    120.571      0.664      0.005      0.563
 C10  C9 #18     H9    37   37    5    0     119.284    120.571     -1.287      0.021      0.563
 C5   C10 #19    C9    37   37   37    0     120.812    119.977      0.835      0.010      0.669
 C5   C10 #19    H10   37   37    5    0     120.551    120.571     -0.020      0.000      0.563
 C9   C10 #19    H10   37   37    5    0     118.636    120.571     -1.935      0.047      0.563
 O11  C11 #20    N1     7    3   10    0     122.523    127.152     -4.629      0.440      0.907
 O11  C11 #20    C12    7    3   37    1     119.260    119.968     -0.708      0.008      0.734
 N1   C11 #20    C12   10    3   37    1     118.147    112.495      5.652      0.741      1.101
 C11  C12 #21    C13    3   37   37    1     118.961    114.475      4.486      0.341      0.798
 C11  C12 #21    C17    3   37   37    1     122.046    114.475      7.571      0.950      0.798
 C13  C12 #21    C17   37   37   37    0     118.993    119.977     -0.984      0.014      0.669
 O13  C13 #22    C12    6   37   37    0     123.607    116.495      7.112      1.020      0.968
 O13  C13 #22    C14    6   37   37    0     116.373    116.495     -0.122      0.000      0.968
 C12  C13 #22    C14   37   37   37    0     120.018    119.977      0.041      0.000      0.669
 O14  C14 #23    C13    6   37   37    0     120.164    116.495      3.669      0.278      0.968
 O14  C14 #23    C15    6   37   37    0     118.781    116.495      2.286      0.109      0.968
 C13  C14 #23    C15   37   37   37    0     121.056    119.977      1.079      0.017      0.669
 C14  C15 #24    C16   37   37   37    0     119.366    119.977     -0.611      0.005      0.669
 C14  C15 #24    H15   37   37    5    0     119.956    120.571     -0.615      0.005      0.563
 C16  C15 #24    H15   37   37    5    0     120.674    120.571      0.103      0.000      0.563
 C15  C16 #25    C17   37   37   37    0     120.260    119.977      0.283      0.001      0.669
 C15  C16 #25    H16   37   37    5    0     119.597    120.571     -0.974      0.012      0.563
 C17  C16 #25    H16   37   37    5    0     120.142    120.571     -0.429      0.002      0.563
 C12  C17 #26    C16   37   37   37    0     120.268    119.977      0.291      0.001      0.669
 C12  C17 #26    H17   37   37    5    0     121.752    120.571      1.181      0.017      0.563
 C16  C17 #26    H17   37   37    5    0     117.959    120.571     -2.612      0.086      0.563

     TOTAL ANGLE STRAIN ENERGY =    13.6093


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O2 #2      C3     3    6   20    4      92.737      1.521      0.001      0.002      0.456
 C3   O2 #2      C1    20    6    3    4      92.737      1.521      0.035      0.050      0.379
 C13  O13 #4     H13   37    6   29    0     107.230      1.821     -0.001     -0.001      0.241
 H13  O13 #4     C13   29    6   37    0     107.230      1.821      0.013      0.008      0.130
 C14  O14 #5     H14   37    6   29    0     105.232     -0.177     -0.011      0.001      0.241
 H14  O14 #5     C14   29    6   37    0     105.232     -0.177      0.006      0.000      0.130
 C2   N1 #8      C11   20   10    3    0     120.622     -1.918      0.029     -0.043      0.300
 C11  N1 #8      C2     3   10   20    0     120.622     -1.918      0.010     -0.014      0.300
 C2   N1 #8      H1    20   10   28    0     119.377     -4.017      0.029     -0.089      0.300
 H1   N1 #8      C2    28   10   20    0     119.377     -4.017     -0.002      0.002      0.100
 C11  N1 #8      H1     3   10   28    0     119.961     -0.316      0.010     -0.001      0.137
 H1   N1 #8      C11   28   10    3    0     119.961     -0.316     -0.002      0.000      0.066
 O15  N2 #9      O16   32   45   32    0     124.476     -3.560      0.006     -0.017      0.300
 O16  N2 #9      O15   32   45   32    0     124.476     -3.560      0.007     -0.018      0.300
 O15  N2 #9      C8    32   45   37    0     117.815     -0.042      0.006      0.000      0.300
 C8   N2 #9      O15   37   45   32    0     117.815     -0.042      0.037     -0.001      0.300
 O16  N2 #9      C8    32   45   37    0     117.707     -0.150      0.007     -0.001      0.300
 C8   N2 #9      O16   37   45   32    0     117.707     -0.150      0.037     -0.004      0.300
 O1   C1 #10     O2     7    3    6    0     128.541      4.116     -0.013     -0.075      0.578
 O2   C1 #10     O1     6    3    7    0     128.541      4.116      0.001      0.005      0.494
 O1   C1 #10     C2     7    3   20    0     137.353      7.861     -0.013     -0.214      0.865
 C2   C1 #10     O1    20    3    7    0     137.353      7.861      0.015     -0.055     -0.181
 O2   C1 #10     C2     6    3   20    4      94.077      0.947      0.001      0.003      1.179
 C2   C1 #10     O2    20    3    6    4      94.077      0.947      0.015      0.028      0.752
 N1   C2 #11     C1    10   20    3    0     116.202      2.214      0.029      0.049      0.300
 C1   C2 #11     N1     3   20   10    0     116.202      2.214      0.015      0.026      0.300
 N1   C2 #11     C3    10   20   20    0     117.991      4.821      0.029      0.107      0.300
 C3   C2 #11     N1    20   20   10    0     117.991      4.821      0.024      0.087      0.300
 N1   C2 #11     H2    10   20    5    0     111.727     -0.283      0.029     -0.006      0.300
 H2   C2 #11     N1     5   20   10    0     111.727     -0.283      0.004      0.000      0.100
 C1   C2 #11     C3     3   20   20    4      82.706     -6.255      0.015     -0.147      0.607
 C3   C2 #11     C1    20   20    3    4      82.706     -6.255      0.024     -0.164      0.437
 C1   C2 #11     H2     3   20    5    0     111.179     -1.810      0.015      0.003     -0.049
 H2   C2 #11     C1     5   20    3    0     111.179     -1.810      0.004     -0.003      0.171
 C3   C2 #11     H2    20   20    5    0     114.080      0.140      0.024      0.001      0.079
 H2   C2 #11     C3     5   20   20    0     114.080      0.140      0.004      0.000      0.101
 O2   C3 #12     C2     6   20   20    4      89.613     -3.800      0.035     -0.271      0.823
 C2   C3 #12     O2    20   20    6    4      89.613     -3.800      0.024     -0.090      0.396
 O2   C3 #12     C4     6   20    1    0     108.554     -2.123      0.035     -0.055      0.300
 C4   C3 #12     O2     1   20    6    0     108.554     -2.123      0.027     -0.043      0.300
 O2   C3 #12     H3     6   20    5    0     108.965     -2.387      0.035     -0.065      0.312
 H3   C3 #12     O2     5   20    6    0     108.965     -2.387      0.005     -0.002      0.051
 C2   C3 #12     C4    20   20    1    0     123.094      9.781      0.024      0.002      0.004
 C4   C3 #12     C2     1   20   20    0     123.094      9.781      0.027      0.117      0.179
 C2   C3 #12     H3    20   20    5    0     112.028     -1.912      0.024     -0.009      0.079
 H3   C3 #12     C2     5   20   20    0     112.028     -1.912      0.005     -0.002      0.101
 C4   C3 #12     H3     1   20    5    0     111.633     -2.424      0.027     -0.047      0.290
 H3   C3 #12     C4     5   20    1    0     111.633     -2.424      0.005     -0.003      0.098
 C3   C4 #13     C5    20    1   37    0     112.739      5.311      0.027      0.107      0.300
 C5   C4 #13     C3    37    1   20    0     112.739      5.311      0.025      0.100      0.300
 C3   C4 #13     H41   20    1    5    0     109.823     -1.177      0.027     -0.026      0.327
 H41  C4 #13     C3     5    1   20    0     109.823     -1.177      0.004     -0.001      0.069
 C3   C4 #13     H42   20    1    5    0     109.657     -1.343      0.027     -0.029      0.327
 H42  C4 #13     C3     5    1   20    0     109.657     -1.343      0.004     -0.001      0.069
 C5   C4 #13     H41   37    1    5    0     108.115     -1.376      0.025     -0.025      0.287
 H41  C4 #13     C5     5    1   37    0     108.115     -1.376      0.004     -0.001      0.074
 C5   C4 #13     H42   37    1    5    0     109.910      0.419      0.025      0.008      0.287
 H42  C4 #13     C5     5    1   37    0     109.910      0.419      0.004      0.000      0.074
 H41  C4 #13     H42    5    1    5    0     106.389     -2.447      0.004     -0.003      0.115
 H42  C4 #13     H41    5    1    5    0     106.389     -2.447      0.004     -0.003      0.115
 C4   C5 #14     C6     1   37   37    0     121.393      0.974      0.025      0.030      0.485
 C6   C5 #14     C4    37   37    1    0     121.393      0.974      0.029      0.022      0.311
 C4   C5 #14     C10    1   37   37    0     119.660     -0.759      0.025     -0.023      0.485
 C10  C5 #14     C4    37   37    1    0     119.660     -0.759      0.031     -0.018      0.311
 C6   C5 #14     C10   37   37   37    0     118.914     -1.063      0.029      0.032     -0.411
 C10  C5 #14     C6    37   37   37    0     118.914     -1.063      0.031      0.034     -0.411
 C5   C6 #15     C7    37   37   37    0     120.667      0.690      0.029     -0.021     -0.411
 C7   C6 #15     C5    37   37   37    0     120.667      0.690      0.024     -0.017     -0.411
 C5   C6 #15     H6    37   37    5    0     120.843      0.272      0.029      0.005      0.250
 H6   C6 #15     C5     5   37   37    0     120.843      0.272      0.004      0.001      0.279
 C7   C6 #15     H6    37   37    5    0     118.490     -2.081      0.024     -0.031      0.250
 H6   C6 #15     C7     5   37   37    0     118.490     -2.081      0.004     -0.006      0.279
 C6   C7 #16     C8    37   37   37    0     119.630     -0.347      0.024      0.009     -0.411
 C8   C7 #16     C6    37   37   37    0     119.630     -0.347      0.026      0.009     -0.411
 C6   C7 #16     H7    37   37    5    0     119.116     -1.455      0.024     -0.022      0.250
 H7   C7 #16     C6     5   37   37    0     119.116     -1.455      0.004     -0.004      0.279
 C8   C7 #16     H7    37   37    5    0     121.253      0.682      0.026      0.011      0.250
 H7   C7 #16     C8     5   37   37    0     121.253      0.682      0.004      0.002      0.279
 N2   C8 #17     C7    45   37   37    0     119.754      7.417      0.037      0.206      0.300
 C7   C8 #17     N2    37   37   45    0     119.754      7.417      0.026      0.143      0.300
 N2   C8 #17     C9    45   37   37    0     119.791      7.454      0.037      0.207      0.300
 C9   C8 #17     N2    37   37   45    0     119.791      7.454      0.025      0.140      0.300
 C7   C8 #17     C9    37   37   37    0     120.455      0.478      0.026     -0.013     -0.411
 C9   C8 #17     C7    37   37   37    0     120.455      0.478      0.025     -0.012     -0.411
 C8   C9 #18     C10   37   37   37    0     119.479     -0.498      0.025      0.013     -0.411
 C10  C9 #18     C8    37   37   37    0     119.479     -0.498      0.023      0.012     -0.411
 C8   C9 #18     H9    37   37    5    0     121.235      0.664      0.025      0.010      0.250
 H9   C9 #18     C8     5   37   37    0     121.235      0.664      0.004      0.002      0.279
 C10  C9 #18     H9    37   37    5    0     119.284     -1.287      0.023     -0.019      0.250
 H9   C9 #18     C10    5   37   37    0     119.284     -1.287      0.004     -0.004      0.279
 C5   C10 #19    C9    37   37   37    0     120.812      0.835      0.031     -0.027     -0.411
 C9   C10 #19    C5    37   37   37    0     120.812      0.835      0.023     -0.020     -0.411
 C5   C10 #19    H10   37   37    5    0     120.551     -0.020      0.031      0.000      0.250
 H10  C10 #19    C5     5   37   37    0     120.551     -0.020      0.005      0.000      0.279
 C9   C10 #19    H10   37   37    5    0     118.636     -1.935      0.023     -0.028      0.250
 H10  C10 #19    C9     5   37   37    0     118.636     -1.935      0.005     -0.006      0.279
 O11  C11 #20    N1     7    3   10    0     122.523     -4.629      0.007     -0.067      0.771
 N1   C11 #20    O11   10    3    7    0     122.523     -4.629      0.010     -0.040      0.353
 O11  C11 #20    C12    7    3   37    2     119.260     -0.708      0.007     -0.009      0.707
 C12  C11 #20    O11   37    3    7    2     119.260     -0.708      0.029      0.000      0.007
 N1   C11 #20    C12   10    3   37    2     118.147      5.652      0.010      0.041      0.300
 C12  C11 #20    N1    37    3   10    2     118.147      5.652      0.029      0.122      0.300
 C11  C12 #21    C13    3   37   37    1     118.961      4.486      0.029      0.058      0.179
 C13  C12 #21    C11   37   37    3    1     118.961      4.486      0.028      0.069      0.217
 C11  C12 #21    C17    3   37   37    1     122.046      7.571      0.029      0.098      0.179
 C17  C12 #21    C11   37   37    3    1     122.046      7.571      0.030      0.124      0.217
 C13  C12 #21    C17   37   37   37    0     118.993     -0.984      0.028      0.029     -0.411
 C17  C12 #21    C13   37   37   37    0     118.993     -0.984      0.030      0.031     -0.411
 O13  C13 #22    C12    6   37   37    0     123.607      7.112     -0.001     -0.018      0.830
 C12  C13 #22    O13   37   37    6    0     123.607      7.112      0.028      0.171      0.339
 O13  C13 #22    C14    6   37   37    0     116.373     -0.122     -0.001      0.000      0.830
 C14  C13 #22    O13   37   37    6    0     116.373     -0.122      0.019     -0.002      0.339
 C12  C13 #22    C14   37   37   37    0     120.018      0.041      0.028     -0.001     -0.411
 C14  C13 #22    C12   37   37   37    0     120.018      0.041      0.019     -0.001     -0.411
 O14  C14 #23    C13    6   37   37    0     120.164      3.669     -0.011     -0.082      0.830
 C13  C14 #23    O14   37   37    6    0     120.164      3.669      0.019      0.060      0.339
 O14  C14 #23    C15    6   37   37    0     118.781      2.286     -0.011     -0.051      0.830
 C15  C14 #23    O14   37   37    6    0     118.781      2.286      0.013      0.026      0.339
 C13  C14 #23    C15   37   37   37    0     121.056      1.079      0.019     -0.021     -0.411
 C15  C14 #23    C13   37   37   37    0     121.056      1.079      0.013     -0.015     -0.411
 C14  C15 #24    C16   37   37   37    0     119.366     -0.611      0.013      0.008     -0.411
 C16  C15 #24    C14   37   37   37    0     119.366     -0.611      0.020      0.013     -0.411
 C14  C15 #24    H15   37   37    5    0     119.956     -0.615      0.013     -0.005      0.250
 H15  C15 #24    C14    5   37   37    0     119.956     -0.615      0.003     -0.001      0.279
 C16  C15 #24    H15   37   37    5    0     120.674      0.103      0.020      0.001      0.250
 H15  C15 #24    C16    5   37   37    0     120.674      0.103      0.003      0.000      0.279
 C15  C16 #25    C17   37   37   37    0     120.260      0.283      0.020     -0.006     -0.411
 C17  C16 #25    C15   37   37   37    0     120.260      0.283      0.026     -0.008     -0.411
 C15  C16 #25    H16   37   37    5    0     119.597     -0.974      0.020     -0.012      0.250
 H16  C16 #25    C15    5   37   37    0     119.597     -0.974      0.004     -0.003      0.279
 C17  C16 #25    H16   37   37    5    0     120.142     -0.429      0.026     -0.007      0.250
 H16  C16 #25    C17    5   37   37    0     120.142     -0.429      0.004     -0.001      0.279
 C12  C17 #26    C16   37   37   37    0     120.268      0.291      0.030     -0.009     -0.411
 C16  C17 #26    C12   37   37   37    0     120.268      0.291      0.026     -0.008     -0.411
 C12  C17 #26    H17   37   37    5    0     121.752      1.181      0.030      0.022      0.250
 H17  C17 #26    C12    5   37   37    0     121.752      1.181      0.002      0.001      0.279
 C16  C17 #26    H17   37   37    5    0     117.959     -2.612      0.026     -0.043      0.250
 H17  C17 #26    C16    5   37   37    0     117.959     -2.612      0.002     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2504


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C11  H1 #38        20 10  3 28         1.981      -0.002     -0.020
 C2   N1   H1   C11 #20       20 10 28  3        -1.956      -0.002     -0.020
 C11  N1   H1   C2 #11         3 10 28 20         1.968      -0.002     -0.020
 O15  N2   O16  C8 #17        32 45 32 37        -0.312       0.000      0.150
 O15  N2   C8   O16 #7        32 45 37 32         0.291       0.000      0.150
 O16  N2   C8   O15 #6        32 45 37 32        -0.291       0.000      0.150
 O1   C1   O2   C2 #11         7  3  6 20         1.682       0.009      0.141
 O1   C1   C2   O2 #2          7  3 20  6        -1.942       0.012      0.141
 O2   C1   C2   O1 #1          6  3 20  7         1.319       0.005      0.141
 C4   C5   C6   C10 #19        1 37 37 37         1.844       0.003      0.040
 C4   C5   C10  C6 #15         1 37 37 37        -1.811       0.003      0.040
 C6   C5   C10  C4 #13        37 37 37  1         1.798       0.003      0.040
 C5   C6   C7   H6 #31        37 37 37  5         0.239       0.000      0.015
 C5   C6   H6   C7 #16        37 37  5 37        -0.240       0.000      0.015
 C7   C6   H6   C5 #14        37 37  5 37         0.234       0.000      0.015
 C6   C7   C8   H7 #32        37 37 37  5         0.138       0.000      0.015
 C6   C7   H7   C8 #17        37 37  5 37        -0.137       0.000      0.015
 C8   C7   H7   C6 #15        37 37  5 37         0.140       0.000      0.015
 N2   C8   C7   C9 #18        45 37 37 37         0.231       0.000      0.035
 N2   C8   C9   C7 #16        45 37 37 37        -0.231       0.000      0.035
 C7   C8   C9   N2 #9         37 37 37 45         0.233       0.000      0.035
 C8   C9   C10  H9 #33        37 37 37  5         0.570       0.000      0.015
 C8   C9   H9   C10 #19       37 37  5 37        -0.580       0.000      0.015
 C10  C9   H9   C8 #17        37 37  5 37         0.569       0.000      0.015
 C5   C10  C9   H10 #34       37 37 37  5        -0.302       0.000      0.015
 C5   C10  H10  C9 #18        37 37  5 37         0.301       0.000      0.015
 C9   C10  H10  C5 #14        37 37  5 37        -0.296       0.000      0.015
 O11  C11  N1   C12 #21        7  3 10 37        -2.712       0.019      0.116
 O11  C11  C12  N1 #8          7  3 37 10         2.621       0.017      0.116
 N1   C11  C12  O11 #3        10  3 37  7        -2.593       0.017      0.116
 C11  C12  C13  C17 #26        3 37 37 37         0.110       0.000      0.027
 C11  C12  C17  C13 #22        3 37 37 37        -0.113       0.000      0.027
 C13  C12  C17  C11 #20       37 37 37  3         0.110       0.000      0.027
 O13  C13  C12  C14 #23        6 37 37 37        -0.391       0.000      0.048
 O13  C13  C14  C12 #21        6 37 37 37         0.363       0.000      0.048
 C12  C13  C14  O13 #4        37 37 37  6        -0.376       0.000      0.048
 O14  C14  C13  C15 #24        6 37 37 37         0.094       0.000      0.048
 O14  C14  C15  C13 #22        6 37 37 37        -0.093       0.000      0.048
 C13  C14  C15  O14 #5        37 37 37  6         0.095       0.000      0.048
 C14  C15  C16  H15 #35       37 37 37  5         0.611       0.000      0.015
 C14  C15  H15  C16 #25       37 37  5 37        -0.615       0.000      0.015
 C16  C15  H15  C14 #23       37 37  5 37         0.619       0.000      0.015
 C15  C16  C17  H16 #36       37 37 37  5         0.357       0.000      0.015
 C15  C16  H16  C17 #26       37 37  5 37        -0.355       0.000      0.015
 C17  C16  H16  C15 #24       37 37  5 37         0.357       0.000      0.015
 C12  C17  C16  H17 #37       37 37 37  5        -1.438       0.001      0.015
 C12  C17  H17  C16 #25       37 37  5 37         1.461       0.001      0.015
 C16  C17  H17  C12 #21       37 37  5 37        -1.406       0.001      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0872


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #10     O2 #2      C3        7   3   6  20     0    -170.941     0.143   0.700   6.500  -0.400
 O1   C1 #10     C2 #11     N1        7   3  20  10     0      53.356     0.269   0.000   0.400   0.400
 O1   C1 #10     C2 #11     C3        7   3  20  20     0     171.025     0.000   0.000   0.000   0.000
 O1   C1 #10     C2 #11     H2        7   3  20   5     0     -75.925    -0.021   0.000   0.000  -0.131
 O2   C1 #10     C2 #11     N1        6   3  20  10     0    -124.697    -0.295   0.000   0.000  -0.300
 O2   C1 #10     C2 #11     C3        6   3  20  20     4      -7.028    -0.290   0.000   0.000  -0.300
 O2   C1 #10     C2 #11     H2        6   3  20   5     0     106.022    -0.262   0.000   0.000  -0.300
 O2   C3 #12     C2 #11     N1        6  20  20  10     0     122.329     0.199   0.000   0.000   0.200
 O2   C3 #12     C2 #11     C1        6  20  20   3     4       6.475     0.000   0.000   0.000   0.000
 O2   C3 #12     C2 #11     H2        6  20  20   5     0    -103.507    -0.066   0.000   0.000  -0.080
 O2   C3 #12     C4 #13     C5        6  20   1  37     0    -173.277     0.011   0.000   0.000   0.350
 O2   C3 #12     C4 #13     H41       6  20   1   5     0      66.096     0.009   0.000   0.000   0.350
 O2   C3 #12     C4 #13     H42       6  20   1   5     0     -50.471     0.021   0.000   0.000   0.350
 O11  C11 #20    N1 #8      C2        7   3  10  20     0      -1.857     0.006   0.000   6.000   0.000
 O11  C11 #20    N1 #8      H1        7   3  10  28     0     175.857     0.023   1.435   4.975  -0.454
 O11  C11 #20    C12 #21    C13       7   3  37  37     1     -20.993     0.290   0.000   2.256   0.000
 O11  C11 #20    C12 #21    C17       7   3  37  37     1     159.137     0.286   0.000   2.256   0.000
 O13  C13 #22    C12 #21    C11       6  37  37   3     0       2.060     0.009   0.000   7.000   0.000
 O13  C13 #22    C12 #21    C17       6  37  37  37     0    -178.066     0.008   0.000   7.000   0.000
 O13  C13 #22    C14 #23    O14       6  37  37   6     0      -0.855     0.002   0.000   7.000   0.000
 O13  C13 #22    C14 #23    C15       6  37  37  37     0     179.035     0.002   0.000   7.000   0.000
 O14  C14 #23    C13 #22    C12       6  37  37  37     0     178.726     0.003   0.000   7.000   0.000
 O14  C14 #23    C15 #24    C16       6  37  37  37     0     179.638     0.000   0.000   7.000   0.000
 O14  C14 #23    C15 #24    H15       6  37  37   5     0       0.343     0.000   0.000   7.000   0.000
 O15  N2 #9      C8 #17     C7       32  45  37  37     0    -179.392     0.000   0.000   1.800   0.000
 O15  N2 #9      C8 #17     C9       32  45  37  37     0       0.875     0.000   0.000   1.800   0.000
 O16  N2 #9      C8 #17     C7       32  45  37  37     0       0.280     0.000   0.000   1.800   0.000
 O16  N2 #9      C8 #17     C9       32  45  37  37     0    -179.454     0.000   0.000   1.800   0.000
 N1   C2 #11     C3 #12     C4       10  20  20   1     0      10.279     0.186   0.000   0.000   0.200
 N1   C2 #11     C3 #12     H3       10  20  20   5     0    -127.315     0.193   0.000   0.000   0.200
 N1   C11 #20    C12 #21    C13      10   3  37  37     1     156.035     0.412   0.000   2.500   0.000
 N1   C11 #20    C12 #21    C17      10   3  37  37     1     -23.836     0.408   0.000   2.500   0.000
 N2   C8 #17     C7 #16     C6       45  37  37  37     0    -178.983     0.002   0.000   7.000   0.000
 N2   C8 #17     C7 #16     H7       45  37  37   5     0       0.855     0.002   0.000   7.000   0.000
 N2   C8 #17     C9 #18     C10      45  37  37  37     0     178.757     0.003   0.000   7.000   0.000
 N2   C8 #17     C9 #18     H9       45  37  37   5     0      -0.577     0.001   0.000   7.000   0.000
 C1   O2 #2      C3 #12     C2        3   6  20  20     4      -7.333     0.209   0.000   0.000   0.217
 C1   O2 #2      C3 #12     C4        3   6  20   1     0     117.675     0.399   0.000   0.000   0.400
 C1   O2 #2      C3 #12     H3        3   6  20   5     0    -120.554     0.400   0.000   0.000   0.400
 C1   C2 #11     N1 #8      C11       3  20  10   3     0    -171.123     0.000   0.000   0.000   0.000
 C1   C2 #11     N1 #8      H1        3  20  10  28     0      11.150     0.000   0.000   0.000   0.000
 C1   C2 #11     C3 #12     C4        3  20  20   1     0    -105.575     0.173   0.000   0.000   0.200
 C1   C2 #11     C3 #12     H3        3  20  20   5     0     116.831     0.082   0.000   0.000   0.083
 C2   N1 #8      C11 #20    C12      20  10   3  37     2    -178.781     0.003   0.000   6.000   0.000
 C2   C1 #10     O2 #2      C3       20   3   6  20     4       7.373     0.059   0.000   3.600   0.000
 C2   C3 #12     C4 #13     C5       20  20   1  37     0     -71.140     0.029   0.000   0.000   0.350
 C2   C3 #12     C4 #13     H41      20  20   1   5     0     168.233     0.033   0.000   0.000   0.361
 C2   C3 #12     C4 #13     H42      20  20   1   5     0      51.666     0.017   0.000   0.000   0.361
 C3   C2 #11     N1 #8      C11      20  20  10   3     0      93.063     0.000   0.000   0.000   0.000
 C3   C2 #11     N1 #8      H1       20  20  10  28     0     -84.664     0.000   0.000   0.000   0.000
 C3   C4 #13     C5 #14     C6       20   1  37  37     0     -54.798     0.004   0.000   0.000   0.200
 C3   C4 #13     C5 #14     C10      20   1  37  37     0     127.324     0.193   0.000   0.000   0.200
 C4   C3 #12     C2 #11     H2        1  20  20   5     0     144.442     0.257   0.067   0.081   0.347
 C4   C5 #14     C6 #15     C7        1  37  37  37     0     179.770     0.000   0.000   7.000   0.000
 C4   C5 #14     C6 #15     H6        1  37  37   5     0       0.048     0.000   0.000   7.000   0.000
 C4   C5 #14     C10 #19    C9        1  37  37  37     0    -179.960     0.000   0.000   7.000   0.000
 C4   C5 #14     C10 #19    H10       1  37  37   5     0      -0.311     0.000   0.000   7.000   0.000
 C5   C4 #13     C3 #12     H3       37   1  20   5     0      66.597     0.010   0.000   0.000   0.350
 C5   C6 #15     C7 #16     C8       37  37  37  37     0       0.931     0.002   0.000   7.000   0.000
 C5   C6 #15     C7 #16     H7       37  37  37   5     0    -178.911     0.003   0.000   7.000   0.000
 C5   C10 #19    C9 #18     C8       37  37  37  37     0      -0.472     0.000   0.000   7.000   0.000
 C5   C10 #19    C9 #18     H9       37  37  37   5     0     178.875     0.003   0.000   7.000   0.000
 C6   C5 #14     C4 #13     H41      37  37   1   5     0      66.802    -0.343   0.000  -0.420   0.391
 C6   C5 #14     C4 #13     H42      37  37   1   5     0    -177.462     0.001   0.000  -0.420   0.391
 C6   C5 #14     C10 #19    C9       37  37  37  37     0       2.109     0.009   0.000   7.000   0.000
 C6   C5 #14     C10 #19    H10      37  37  37   5     0    -178.242     0.007   0.000   7.000   0.000
 C6   C7 #16     C8 #17     C9       37  37  37  37     0       0.749     0.001   0.000   7.000   0.000
 C7   C6 #15     C5 #14     C10      37  37  37  37     0      -2.337     0.012   0.000   7.000   0.000
 C7   C8 #17     C9 #18     C10      37  37  37  37     0      -0.975     0.002   0.000   7.000   0.000
 C7   C8 #17     C9 #18     H9       37  37  37   5     0     179.692     0.000   0.000   7.000   0.000
 C8   C7 #16     C6 #15     H6       37  37  37   5     0    -179.341     0.001   0.000   7.000   0.000
 C8   C9 #18     C10 #19    H10      37  37  37   5     0     179.872     0.000   0.000   7.000   0.000
 C9   C8 #17     C7 #16     H7       37  37  37   5     0    -179.413     0.001   0.000   7.000   0.000
 C10  C5 #14     C4 #13     H41      37  37   1   5     0    -111.077     0.004   0.000  -0.420   0.391
 C10  C5 #14     C4 #13     H42      37  37   1   5     0       4.659     0.382   0.000  -0.420   0.391
 C10  C5 #14     C6 #15     H6       37  37  37   5     0     177.942     0.009   0.000   7.000   0.000
 C11  N1 #8      C2 #11     H2        3  10  20   5     0     -42.107     0.000   0.000   0.000   0.000
 C11  C12 #21    C13 #22    C14       3  37  37  37     0    -177.489     0.013   0.000   7.000   0.000
 C11  C12 #21    C17 #26    C16       3  37  37  37     0     178.077     0.008   0.000   7.000   0.000
 C11  C12 #21    C17 #26    H17       3  37  37   5     0      -3.614     0.028   0.000   7.000   0.000
 C12  C11 #20    N1 #8      H1       37   3  10  28     2      -1.068     0.002   0.000   6.000   0.000
 C12  C13 #22    O13 #4     H13      37  37   6  29     0      11.281     0.107   0.000   2.801   0.000
 C12  C13 #22    C14 #23    C15      37  37  37  37     0      -1.385     0.004   0.000   7.000   0.000
 C12  C17 #26    C16 #25    C15      37  37  37  37     0       0.180     0.000   0.000   7.000   0.000
 C12  C17 #26    C16 #25    H16      37  37  37   5     0     179.767     0.000   0.000   7.000   0.000
 C13  C12 #21    C17 #26    C16      37  37  37  37     0      -1.793     0.007   0.000   7.000   0.000
 C13  C12 #21    C17 #26    H17      37  37  37   5     0     176.515     0.026   0.000   7.000   0.000
 C13  C14 #23    O14 #5     H14      37  37   6  29     0      -1.383     0.002   0.000   2.801   0.000
 C13  C14 #23    C15 #24    C16      37  37  37  37     0      -0.254     0.000   0.000   7.000   0.000
 C13  C14 #23    C15 #24    H15      37  37  37   5     0    -179.548     0.000   0.000   7.000   0.000
 C14  C13 #22    O13 #4     H13      37  37   6  29     0    -169.156     0.099   0.000   2.801   0.000
 C14  C13 #22    C12 #21    C17      37  37  37  37     0       2.386     0.012   0.000   7.000   0.000
 C14  C15 #24    C16 #25    C17      37  37  37  37     0       0.854     0.002   0.000   7.000   0.000
 C14  C15 #24    C16 #25    H16      37  37  37   5     0    -178.735     0.003   0.000   7.000   0.000
 C15  C14 #23    O14 #5     H14      37  37   6  29     0     178.725     0.001   0.000   2.801   0.000
 C15  C16 #25    C17 #26    H17      37  37  37   5     0    -178.192     0.007   0.000   7.000   0.000
 C17  C16 #25    C15 #24    H15      37  37  37   5     0    -179.857     0.000   0.000   7.000   0.000
 H2   C2 #11     N1 #8      H1        5  20  10  28     0     140.167     0.000   0.000   0.000   0.000
 H2   C2 #11     C3 #12     H3        5  20  20   5     0       6.849     0.411   0.000   0.000   0.424
 H3   C3 #12     C4 #13     H41       5  20   1   5     0     -54.029     0.008   0.000   0.000   0.344
 H3   C3 #12     C4 #13     H42       5  20   1   5     0    -170.596     0.020   0.000   0.000   0.344
 H6   C6 #15     C7 #16     H7        5  37  37   5     0       0.817     0.001   0.000   7.000   0.000
 H9   C9 #18     C10 #19    H10       5  37  37   5     0      -0.781     0.001   0.000   7.000   0.000
 H15  C15 #24    C16 #25    H16       5  37  37   5     0       0.554     0.001   0.000   7.000   0.000
 H16  C16 #25    C17 #26    H17       5  37  37   5     0       1.395     0.004   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.2870


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    66.130    44.860   100.705   -55.845    19.230     2.041

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O13 #4     O11 #3      2.599    1.480    2.575   -1.096   38.045  3.526  0.076 
 O14 #5     O13 #4      2.691    1.065    1.998   -0.932   25.769  3.558  0.076 
 O15 #6     O13 #4      3.812   -0.068    0.035   -0.103   23.811  3.590  0.076 
 O15 #6     O14 #5      4.059   -0.053    0.015   -0.068   22.379  3.590  0.076 
 O16 #7     O13 #4      4.051   -0.053    0.016   -0.069   22.421  3.590  0.076 
 N1 #8      O1 #1       3.271    0.019    0.341   -0.322   28.001  3.717  0.070 
 N1 #8      O2 #2       3.307    0.011    0.329   -0.318   19.820  3.742  0.071 
 N1 #8      O13 #4      4.208   -0.050    0.015   -0.066   27.202  3.742  0.071 
 N2 #9      O13 #4      3.540   -0.045    0.183   -0.229  -44.677  3.827  0.069 
 C1 #10     O11 #3      4.332   -0.042    0.011   -0.053  -28.811  3.776  0.066 
 C2 #11     O11 #3      2.807    1.051    1.915   -0.863  -13.813  3.747  0.067 
 C3 #12     O1 #1       3.245    0.052    0.391   -0.339  -11.110  3.747  0.067 
 C3 #12     O11 #3      3.592   -0.062    0.114   -0.175  -13.405  3.747  0.067 
 C4 #13     O1 #1       4.208   -0.047    0.015   -0.062   -6.378  3.747  0.067 
 C4 #13     O11 #3      4.093   -0.053    0.021   -0.075   -6.556  3.747  0.067 
 C4 #13     N1 #8       3.092    0.514    1.159   -0.645   -7.451  3.914  0.070 
 C4 #13     C1 #10      3.137    0.476    1.091   -0.615    7.479  3.961  0.068 
 C5 #14     O2 #2       3.794   -0.059    0.100   -0.159    3.792  3.936  0.063 
 C5 #14     O11 #3      3.541   -0.021    0.214   -0.235    7.564  3.916  0.061 
 C5 #14     O13 #4      4.489   -0.042    0.011   -0.053    5.590  3.936  0.063 
 C5 #14     N1 #8       3.294    0.306    0.829   -0.523    9.333  4.055  0.068 
 C5 #14     N2 #9       4.273   -0.066    0.043   -0.108   -9.998  4.115  0.069 
 C5 #14     C1 #10      4.273   -0.063    0.039   -0.101   -7.353  4.095  0.067 
 C5 #14     C2 #11      3.351    0.236    0.711   -0.475   -2.922  4.075  0.067 
 C6 #15     O2 #2       4.481   -0.042    0.012   -0.053    4.485  3.936  0.063 
 C6 #15     O11 #3      3.523   -0.015    0.227   -0.242    7.945  3.916  0.061 
 C6 #15     O13 #4      4.372   -0.047    0.016   -0.063    5.998  3.936  0.063 
 C6 #15     O16 #7      4.138   -0.060    0.036   -0.096    6.185  3.955  0.064 
 C6 #15     N1 #8       4.061   -0.068    0.067   -0.134    7.936  4.055  0.068 
 C6 #15     N2 #9       3.761   -0.035    0.214   -0.249   -8.892  4.115  0.069 
 C6 #15     C2 #11      3.916   -0.062    0.110   -0.173   -3.492  4.075  0.067 
 C6 #15     C3 #12      3.083    0.921    1.731   -0.810   -3.075  4.075  0.067 
 C7 #16     O11 #3      3.816   -0.060    0.084   -0.144    7.343  3.916  0.061 
 C7 #16     O13 #4      3.823   -0.061    0.091   -0.152    6.849  3.936  0.063 
 C7 #16     O15 #6      3.585   -0.025    0.220   -0.244    5.344  3.955  0.064 
 C7 #16     O16 #7      2.741    2.530    3.901   -1.371    6.959  3.955  0.064 
 C7 #16     C3 #12      4.400   -0.056    0.025   -0.080   -2.887  4.075  0.067 
 C7 #16     C4 #13      3.826   -0.053    0.147   -0.201   -1.383  4.075  0.067 
 C8 #17     O11 #3      4.115   -0.056    0.032   -0.088   -6.044  3.916  0.061 
 C8 #17     O13 #4      3.342    0.100    0.463   -0.363   -6.933  3.936  0.063 
 C8 #17     C4 #13      4.316   -0.060    0.032   -0.091    1.451  4.075  0.067 
 C8 #17     C5 #14      2.805    3.816    5.624   -1.808   -1.665  4.193  0.068 
 C9 #18     O11 #3      4.162   -0.054    0.028   -0.082    6.741  3.916  0.061 
 C9 #18     O13 #4      3.516   -0.006    0.255   -0.261    7.438  3.936  0.063 
 C9 #18     O15 #6      2.744    2.507    3.870   -1.363    6.953  3.955  0.064 
 C9 #18     O16 #7      3.584   -0.024    0.220   -0.244    5.345  3.955  0.064 
 C9 #18     N1 #8       4.470   -0.052    0.019   -0.072    7.217  4.055  0.068 
 C9 #18     C4 #13      3.814   -0.052    0.153   -0.205   -1.387  4.075  0.067 
 C9 #18     C6 #15      2.800    3.892    5.723   -1.831    1.966  4.193  0.068 
 C10 #19    O11 #3      3.888   -0.061    0.067   -0.128    7.210  3.916  0.061 
 C10 #19    O13 #4      4.102   -0.059    0.037   -0.096    6.388  3.936  0.063 
 C10 #19    O15 #6      4.140   -0.060    0.036   -0.095    6.182  3.955  0.064 
 C10 #19    N1 #8       3.572    0.017    0.327   -0.310    9.008  4.055  0.068 
 C10 #19    N2 #9       3.759   -0.035    0.215   -0.250   -8.896  4.115  0.069 
 C10 #19    C2 #11      4.140   -0.066    0.054   -0.120   -3.305  4.075  0.067 
 C10 #19    C3 #12      3.661   -0.015    0.253   -0.267   -2.596  4.075  0.067 
 C10 #19    C7 #16      2.796    3.944    5.791   -1.847    1.969  4.193  0.068 
 C11 #20    O13 #4      2.887    0.876    1.671   -0.795  -24.554  3.799  0.067 
 C11 #20    C1 #10      3.850   -0.065    0.105   -0.170   23.166  3.984  0.068 
 C11 #20    C3 #12      3.457    0.035    0.364   -0.329    9.959  3.961  0.068 
 C11 #20    C4 #13      3.800   -0.063    0.115   -0.178    6.731  3.961  0.068 
 C11 #20    C5 #14      3.434    0.152    0.573   -0.421   -7.438  4.095  0.067 
 C11 #20    C6 #15      3.884   -0.059    0.130   -0.189   -6.885  4.095  0.067 
 C11 #20    C7 #16      4.319   -0.061    0.034   -0.094   -6.200  4.095  0.067 
 C11 #20    C8 #17      4.358   -0.059    0.030   -0.089    5.448  4.095  0.067 
 C11 #20    C9 #18      3.995   -0.066    0.092   -0.157   -6.696  4.095  0.067 
 C11 #20    C10 #19     3.517    0.074    0.434   -0.360   -7.594  4.095  0.067 
 C12 #21    O14 #5      3.670   -0.047    0.151   -0.198   -3.073  3.936  0.063 
 C12 #21    C2 #11      3.840   -0.055    0.141   -0.196    1.534  4.075  0.067 
 C12 #21    C5 #14      4.205   -0.068    0.065   -0.133   -0.965  4.193  0.068 
 C12 #21    C6 #15      4.762   -0.046    0.013   -0.059   -0.892  4.193  0.068 
 C12 #21    C8 #17      4.494   -0.058    0.028   -0.086    0.838  4.193  0.068 
 C12 #21    C9 #18      3.930   -0.054    0.153   -0.207   -1.079  4.193  0.068 
 C12 #21    C10 #19     3.770   -0.016    0.256   -0.271   -1.124  4.193  0.068 
 C13 #22    O11 #3      2.801    1.691    2.751   -1.061   -4.108  3.916  0.061 
 C13 #22    O15 #6      4.412   -0.047    0.015   -0.063   -3.192  3.955  0.064 
 C13 #22    N1 #8       3.692   -0.031    0.219   -0.250   -3.596  4.055  0.068 
 C13 #22    N2 #9       4.390   -0.061    0.030   -0.091    5.597  4.115  0.069 
 C13 #22    C5 #14      4.619   -0.053    0.019   -0.072   -0.842  4.193  0.068 
 C13 #22    C7 #16      4.625   -0.052    0.019   -0.071   -0.879  4.193  0.068 
 C13 #22    C8 #17      4.001   -0.061    0.123   -0.184    0.899  4.193  0.068 
 C13 #22    C9 #18      3.670    0.029    0.352   -0.323   -1.105  4.193  0.068 
 C13 #22    C10 #19     4.016   -0.063    0.117   -0.180   -1.011  4.193  0.068 
 C14 #23    O11 #3      4.188   -0.053    0.025   -0.078   -3.685  3.916  0.061 
 C14 #23    O15 #6      4.510   -0.043    0.012   -0.054   -3.124  3.955  0.064 
 C14 #23    C8 #17      4.756   -0.046    0.013   -0.059    0.758  4.193  0.068 
 C14 #23    C9 #18      4.301   -0.066    0.049   -0.115   -0.945  4.193  0.068 
 C14 #23    C10 #19     4.839   -0.042    0.010   -0.053   -0.841  4.193  0.068 
 C14 #23    C11 #20     3.771   -0.041    0.188   -0.229    2.924  4.095  0.067 
 C15 #24    O13 #4      3.641   -0.042    0.167   -0.209    5.390  3.936  0.063 
 C15 #24    C11 #20     4.296   -0.062    0.036   -0.098   -6.233  4.095  0.067 
 C15 #24    C12 #21     2.811    3.746    5.533   -1.786   -1.126  4.193  0.068 
 C16 #25    O13 #4      4.162   -0.056    0.030   -0.087    6.297  3.936  0.063 
 C16 #25    O14 #5      3.642   -0.042    0.166   -0.208    5.389  3.936  0.063 
 C16 #25    N1 #8       4.304   -0.060    0.031   -0.092    7.493  4.055  0.068 
 C16 #25    C11 #20     3.807   -0.048    0.168   -0.215   -5.267  4.095  0.067 
 C16 #25    C13 #22     2.790    4.027    5.900   -1.872   -1.085  4.193  0.068 
 C17 #26    O11 #3      3.601   -0.036    0.174   -0.210    5.832  3.916  0.061 
 C17 #26    O13 #4      3.704   -0.051    0.135   -0.186    5.300  3.936  0.063 
 C17 #26    O14 #5      4.146   -0.057    0.032   -0.089    6.322  3.936  0.063 
 C17 #26    N1 #8       2.924    1.722    2.847   -1.125    8.229  4.055  0.068 
 C17 #26    C2 #11      4.399   -0.056    0.025   -0.081   -3.113  4.075  0.067 
 C17 #26    C9 #18      4.778   -0.045    0.012   -0.058    1.548  4.193  0.068 
 C17 #26    C10 #19     4.476   -0.059    0.029   -0.088    1.651  4.193  0.068 
 C17 #26    C14 #23     2.780    4.162    6.076   -1.913   -1.089  4.193  0.068 
 H2 #27     O1 #1       3.054   -0.026    0.089   -0.115    0.000  3.280  0.036 
 H2 #27     O2 #2       2.791    0.077    0.298   -0.220    0.000  3.325  0.035 
 H2 #27     O11 #3      2.646    0.185    0.477   -0.292    0.000  3.280  0.036 
 H2 #27     C4 #13      3.573   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H2 #27     C5 #14      4.033   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2 #27     C11 #20     2.717    0.445    0.806   -0.361    0.000  3.633  0.027 
 H3 #28     N1 #8       3.383   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H3 #28     C1 #10      2.813    0.275    0.563   -0.288    0.000  3.633  0.027 
 H3 #28     C5 #14      2.864    0.350    0.653   -0.303    0.000  3.793  0.025 
 H3 #28     C6 #15      2.900    0.294    0.574   -0.280    0.000  3.793  0.025 
 H3 #28     H2 #27      2.412    0.097    0.264   -0.167    0.000  2.970  0.022 
 H41 #29    O2 #2       2.730    0.129    0.383   -0.254    0.000  3.325  0.035 
 H41 #29    C1 #10      3.770   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H41 #29    C2 #11      3.596   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H41 #29    C6 #15      2.865    0.348    0.650   -0.302    0.000  3.793  0.025 
 H41 #29    C10 #19     3.160    0.065    0.226   -0.161    0.000  3.793  0.025 
 H41 #29    H3 #28      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H42 #30    O2 #2       2.603    0.299    0.644   -0.345    0.000  3.325  0.035 
 H42 #30    N1 #8       3.011    0.055    0.233   -0.178    0.000  3.563  0.030 
 H42 #30    C1 #10      3.069    0.051    0.216   -0.164    0.000  3.633  0.027 
 H42 #30    C2 #11      2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H42 #30    C6 #15      3.437   -0.009    0.084   -0.094    0.000  3.793  0.025 
 H42 #30    C9 #18      3.984   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H42 #30    C10 #19     2.589    1.134    1.711   -0.578    0.000  3.793  0.025 
 H42 #30    C11 #20     3.906   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H42 #30    H3 #28      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H6 #31     C3 #12      2.925    0.125    0.341   -0.216    4.318  3.599  0.028 
 H6 #31     C4 #13      2.771    0.305    0.610   -0.306    1.900  3.599  0.028 
 H6 #31     C8 #17      3.395   -0.004    0.098   -0.101    1.442  3.793  0.025 
 H6 #31     C9 #18      3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H6 #31     C10 #19     3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H6 #31     H3 #28      2.370    0.134    0.320   -0.186    0.000  2.970  0.022 
 H6 #31     H41 #29     2.880   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H7 #32     O16 #7      2.456    0.762    1.292   -0.531  -10.334  3.368  0.034 
 H7 #32     N2 #9       2.715    0.511    0.899   -0.388   12.256  3.667  0.028 
 H7 #32     C5 #14      3.412   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H7 #32     C9 #18      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H7 #32     C10 #19     3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H7 #32     H6 #31      2.446    0.074    0.226   -0.152    2.245  2.970  0.022 
 H9 #33     O15 #6      2.459    0.752    1.279   -0.527  -10.323  3.368  0.034 
 H9 #33     N2 #9       2.714    0.511    0.900   -0.388   12.257  3.667  0.028 
 H9 #33     C5 #14      3.416   -0.007    0.091   -0.097   -1.547  3.793  0.025 
 H9 #33     C6 #15      3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H9 #33     C7 #16      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H9 #33     C13 #22     3.685   -0.024    0.035   -0.059    1.100  3.793  0.025 
 H9 #33     C14 #23     3.955   -0.023    0.014   -0.037    1.026  3.793  0.025 
 H10 #34    N1 #8       3.587   -0.030    0.027   -0.057   -8.972  3.563  0.030 
 H10 #34    C4 #13      2.732    0.371    0.706   -0.334    1.927  3.599  0.028 
 H10 #34    C6 #15      3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H10 #34    C7 #16      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H10 #34    C8 #17      3.394   -0.003    0.098   -0.101    1.443  3.793  0.025 
 H10 #34    C11 #20     3.775   -0.026    0.017   -0.043    7.081  3.633  0.027 
 H10 #34    C12 #21     3.837   -0.024    0.021   -0.046    1.105  3.793  0.025 
 H10 #34    H42 #30     2.336    0.169    0.374   -0.205    0.000  2.970  0.022 
 H10 #34    H9 #33      2.451    0.070    0.221   -0.150    2.240  2.970  0.022 
 H15 #35    O14 #5      2.600    0.304    0.652   -0.348   -7.507  3.325  0.035 
 H15 #35    C12 #21     3.897   -0.024    0.017   -0.041    1.088  3.793  0.025 
 H15 #35    C13 #22     3.402   -0.005    0.095   -0.100    0.893  3.793  0.025 
 H15 #35    C17 #26     3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H16 #36    C12 #21     3.418   -0.007    0.090   -0.097    0.929  3.793  0.025 
 H16 #36    C13 #22     3.878   -0.024    0.018   -0.043    1.046  3.793  0.025 
 H16 #36    C14 #23     3.386   -0.002    0.101   -0.103    0.897  3.793  0.025 
 H16 #36    H15 #35     2.486    0.051    0.188   -0.137    2.210  2.970  0.022 
 H17 #37    N1 #8       2.680    0.445    0.821   -0.376  -11.950  3.563  0.030 
 H17 #37    C11 #20     2.785    0.318    0.625   -0.307    7.166  3.633  0.027 
 H17 #37    C13 #22     3.416   -0.007    0.091   -0.097    0.889  3.793  0.025 
 H17 #37    C14 #23     3.865   -0.024    0.019   -0.043    1.050  3.793  0.025 
 H17 #37    C15 #24     3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H17 #37    H16 #36     2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H1 #38     C1 #10      2.721    0.109    0.338   -0.229   22.185  3.299  0.033 
 H1 #38     C3 #12      3.126   -0.030    0.060   -0.090    7.483  3.276  0.033 
 H1 #38     C4 #13      3.350   -0.032    0.025   -0.057    5.186  3.276  0.033 
 H1 #38     C5 #14      3.692   -0.026    0.011   -0.037   -4.712  3.403  0.031 
 H1 #38     C10 #19     3.709   -0.025    0.010   -0.036   -4.903  3.403  0.031 
 H1 #38     C12 #21     2.622    0.338    0.678   -0.340    2.973  3.403  0.031 
 H1 #38     C17 #26     2.593    0.394    0.758   -0.364   -6.972  3.403  0.031 
 H1 #38     H42 #30     2.920   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H1 #38     H17 #37     2.096    0.324    0.594   -0.270    8.586  2.792  0.021 
 H14 #39    O13 #4      2.105    0.027    0.133   -0.107  -36.929  2.469  0.019 
 H14 #39    C13 #22     2.337    1.355    2.063   -0.707    3.873  3.403  0.031 
 H14 #39    C15 #24     3.148   -0.021    0.083   -0.104   -5.256  3.403  0.031 
 H13 #40    O11 #3      1.746    0.533    0.866   -0.333  -47.416  2.443  0.019 
 H13 #40    C7 #16      3.487   -0.030    0.023   -0.053   -6.338  3.403  0.031 
 H13 #40    C8 #17      3.377   -0.031    0.035   -0.066    5.800  3.403  0.031 
 H13 #40    C9 #18      3.665   -0.027    0.012   -0.039   -6.034  3.403  0.031 
 H13 #40    C11 #20     2.364    0.890    1.454   -0.564   33.657  3.299  0.033 
 H13 #40    C12 #21     2.462    0.764    1.271   -0.508    3.846  3.403  0.031 
 H13 #40    C14 #23     3.159   -0.022    0.080   -0.102    2.882  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIHTET

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O4 #1         7    O7 #2         7    N1 #3        39    N2 #4        65
 C3 #5        64    C4 #6         3    C5 #7         2    C6 #8         2
 C7 #9         3    C8 #10       63    C9 #11       64    C10 #12       1
 C11 #13       1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O4 #1       O=CR   O7 #2       O=CR   N1 #3       NPYL   N2 #4       N5A 
 C3 #5       C5B    C4 #6       C=OR   C5 #7       C=C    C6 #8       C=C 
 C7 #9       C=OR   C8 #10      C5A    C9 #11      C5B    C10 #12     CR  
 C11 #13     CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O4 #1     -0.570    O7 #2     -0.570    N1 #3      0.314    N2 #4     -0.707
 C3 #5      0.139    C4 #6      0.642    C5 #7     -0.136    C6 #8     -0.124
 C7 #9      0.641    C8 #10    -0.237    C9 #11    -0.086    C10 #12    0.256
 C11 #13    0.138    H1 #14     0.150    H2 #15     0.150    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O4 #1      0.000    O7 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.87683
 
 Bond Stretching          1.18345
 Angle Bending            6.20765
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24854
 Bond Torsion
     Rotatable Bonds     -1.46915
     Ring Bonds          -0.71900
     Total Torsion       -2.18815
 Nonbonded
     vdW Repulsion       32.37067
     vdW Attraction     -18.31406
     Net vdW             14.05661
 Electrostatic           -9.63128
 
     RMS gradient =  2.19E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O4 #1      C4 #6          7    3     0      1.222    1.222    0.000     0.000    12.950
 O7 #2      C7 #9          7    3     0      1.225    1.222    0.003     0.006    12.950
 N1 #3      N2 #4         39   65     0      1.352    1.339    0.013     0.064     5.513
 N1 #3      C8 #10        39   63     0      1.364    1.364    0.000     0.000     6.301
 N1 #3      C10 #12       39    1     0      1.444    1.445   -0.001     0.000     6.114
 N2 #4      C3 #5         65   64     0      1.338    1.335    0.003     0.006     8.258
 C3 #5      C9 #11        64   64     0      1.403    1.418   -0.015     0.076     4.313
 C3 #5      H1 #14        64    5     0      1.083    1.080    0.003     0.004     5.506
 C4 #6      C5 #7          3    2     1      1.496    1.468    0.028     0.241     4.565
 C4 #6      C9 #11         3   64     1      1.439    1.431    0.008     0.021     5.288
 C5 #7      C6 #8          2    2     0      1.350    1.333    0.017     0.183     9.505
 C5 #7      H2 #15         2    5     0      1.085    1.083    0.002     0.002     5.170
 C6 #8      C7 #9          2    3     1      1.507    1.468    0.039     0.473     4.565
 C6 #8      C11 #13        2    1     0      1.496    1.482    0.014     0.062     4.539
 C7 #9      C8 #10         3   63     1      1.433    1.423    0.010     0.040     5.468
 C8 #10     C9 #11        63   64     0      1.379    1.377    0.002     0.001     7.118
 C10 #12    H6 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #12    H7 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #12    H8 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #13    H3 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #13    H4 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #13    H5 #18         1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.1834


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #3      C8    65   39   63    0     112.797    112.087      0.710      0.014      1.284
 N2   N1 #3      C10   65   39    1    0     119.869    118.049      1.820      0.080      1.111
 C8   N1 #3      C10   63   39    1    0     127.334    123.380      3.954      0.285      0.854
 N1   N2 #4      C3    39   65   64    0     104.034    101.550      2.484      0.231      1.738
 N2   C3 #5      C9    65   64   64    0     112.069    113.570     -1.501      0.046      0.916
 N2   C3 #5      H1    65   64    5    0     119.310    118.412      0.898      0.012      0.664
 C9   C3 #5      H1    64   64    5    0     128.621    127.405      1.216      0.018      0.546
 O4   C4 #6      C5     7    3    2    1     121.780    122.623     -0.843      0.015      0.936
 O4   C4 #6      C9     7    3   64    1     124.857    124.133      0.724      0.012      1.071
 C5   C4 #6      C9     2    3   64    2     113.363    110.084      3.279      0.238      1.033
 C4   C5 #7      C6     3    2    2    1     124.680    111.297     13.383      1.940      0.545
 C4   C5 #7      H2     3    2    5    1     113.868    117.291     -3.423      0.128      0.487
 C6   C5 #7      H2     2    2    5    0     121.452    121.004      0.448      0.002      0.535
 C5   C6 #8      C7     2    2    3    1     120.461    111.297      9.164      0.939      0.545
 C5   C6 #8      C11    2    2    1    0     123.316    122.141      1.175      0.020      0.672
 C7   C6 #8      C11    3    2    1    1     116.224    116.104      0.120      0.000      0.698
 O7   C7 #9      C6     7    3    2    1     121.192    122.623     -1.431      0.042      0.936
 O7   C7 #9      C8     7    3   63    1     124.419    126.456     -2.037      0.096      1.036
 C6   C7 #9      C8     2    3   63    2     114.389    116.947     -2.558      0.134      0.918
 N1   C8 #10     C7    39   63    3    1     129.510    125.395      4.115      0.324      0.900
 N1   C8 #10     C9    39   63   64    0     106.197    107.255     -1.058      0.020      0.813
 C7   C8 #10     C9     3   63   64    1     124.293    130.065     -5.772      0.582      0.766
 C3   C9 #11     C4    64   64    3    1     132.284    128.286      3.998      0.264      0.774
 C3   C9 #11     C8    64   64   63    0     104.903    108.239     -3.336      0.216      0.866
 C4   C9 #11     C8     3   64   63    1     122.814    124.890     -2.076      0.079      0.828
 N1   C10 #12    H6    39    1    5    0     109.459    106.299      3.160      0.174      0.811
 N1   C10 #12    H7    39    1    5    0     108.444    106.299      2.145      0.081      0.811
 N1   C10 #12    H8    39    1    5    0     108.445    106.299      2.146      0.081      0.811
 H6   C10 #12    H7     5    1    5    0     109.752    108.836      0.916      0.009      0.516
 H6   C10 #12    H8     5    1    5    0     109.754    108.836      0.918      0.009      0.516
 H7   C10 #12    H8     5    1    5    0     110.951    108.836      2.115      0.050      0.516
 C6   C11 #13    H3     2    1    5    0     110.521    110.292      0.229      0.001      0.632
 C6   C11 #13    H4     2    1    5    0     110.521    110.292      0.229      0.001      0.632
 C6   C11 #13    H5     2    1    5    0     111.808    110.292      1.516      0.032      0.632
 H3   C11 #13    H4     5    1    5    0     108.616    108.836     -0.220      0.001      0.516
 H3   C11 #13    H5     5    1    5    0     107.623    108.836     -1.213      0.017      0.516
 H4   C11 #13    H5     5    1    5    0     107.624    108.836     -1.212      0.017      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.2077


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #3      C8    65   39   63    0     112.797      0.710      0.013      0.012      0.506
 C8   N1 #3      N2    63   39   65    0     112.797      0.710      0.000      0.000      0.741
 N2   N1 #3      C10   65   39    1    0     119.869      1.820      0.013      0.018      0.300
 C10  N1 #3      N2     1   39   65    0     119.869      1.820     -0.001     -0.001      0.300
 C8   N1 #3      C10   63   39    1    0     127.334      3.954      0.000     -0.002      0.500
 C10  N1 #3      C8     1   39   63    0     127.334      3.954     -0.001     -0.003      0.313
 N1   N2 #4      C3    39   65   64    0     104.034      2.484      0.013      0.042      0.528
 C3   N2 #4      N1    64   65   39    0     104.034      2.484      0.003      0.012      0.644
 N2   C3 #5      C9    65   64   64    0     112.069     -1.501      0.003     -0.005      0.403
 C9   C3 #5      N2    64   64   65    0     112.069     -1.501     -0.015      0.005      0.079
 N2   C3 #5      H1    65   64    5    0     119.310      0.898      0.003      0.003      0.436
 H1   C3 #5      N2     5   64   65    0     119.310      0.898      0.003      0.000      0.051
 C9   C3 #5      H1    64   64    5    0     128.621      1.216     -0.015     -0.017      0.369
 H1   C3 #5      C9     5   64   64    0     128.621      1.216      0.003      0.001      0.085
 O4   C4 #6      C5     7    3    2    1     121.780     -0.843      0.000     -0.001      0.794
 C5   C4 #6      O4     2    3    7    1     121.780     -0.843      0.028     -0.013      0.214
 O4   C4 #6      C9     7    3   64    2     124.857      0.724      0.000      0.000      0.300
 C9   C4 #6      O4    64    3    7    2     124.857      0.724      0.008      0.004      0.300
 C5   C4 #6      C9     2    3   64    3     113.363      3.279      0.028      0.069      0.300
 C9   C4 #6      C5    64    3    2    3     113.363      3.279      0.008      0.019      0.300
 C4   C5 #7      C6     3    2    2    2     124.680     13.383      0.028      0.105      0.112
 C6   C5 #7      C4     2    2    3    2     124.680     13.383      0.017      0.087      0.155
 C4   C5 #7      H2     3    2    5    1     113.868     -3.423      0.028     -0.063      0.264
 H2   C5 #7      C4     5    2    3    1     113.868     -3.423      0.002     -0.003      0.156
 C6   C5 #7      H2     2    2    5    0     121.452      0.448      0.017      0.004      0.207
 H2   C5 #7      C6     5    2    2    0     121.452      0.448      0.002      0.000      0.157
 C5   C6 #8      C7     2    2    3    2     120.461      9.164      0.017      0.059      0.155
 C7   C6 #8      C5     3    2    2    2     120.461      9.164      0.039      0.102      0.112
 C5   C6 #8      C11    2    2    1    0     123.316      1.175      0.017      0.010      0.207
 C11  C6 #8      C5     1    2    2    0     123.316      1.175      0.014      0.008      0.203
 C7   C6 #8      C11    3    2    1    2     116.224      0.120      0.039      0.003      0.292
 C11  C6 #8      C7     1    2    3    2     116.224      0.120      0.014      0.001      0.244
 O7   C7 #9      C6     7    3    2    1     121.192     -1.431      0.003     -0.007      0.794
 C6   C7 #9      O7     2    3    7    1     121.192     -1.431      0.039     -0.030      0.214
 O7   C7 #9      C8     7    3   63    2     124.419     -2.037      0.003     -0.004      0.300
 C8   C7 #9      O7    63    3    7    2     124.419     -2.037      0.010     -0.016      0.300
 C6   C7 #9      C8     2    3   63    3     114.389     -2.558      0.039     -0.076      0.300
 C8   C7 #9      C6    63    3    2    3     114.389     -2.558      0.010     -0.020      0.300
 N1   C8 #10     C7    39   63    3    1     129.510      4.115      0.000     -0.001      0.300
 C7   C8 #10     N1     3   63   39    1     129.510      4.115      0.010      0.032      0.300
 N1   C8 #10     C9    39   63   64    0     106.197     -1.058      0.000      0.000      0.422
 C9   C8 #10     N1    64   63   39    0     106.197     -1.058      0.002     -0.002      0.409
 C7   C8 #10     C9     3   63   64    1     124.293     -5.772      0.010     -0.044      0.300
 C9   C8 #10     C7    64   63    3    1     124.293     -5.772      0.002     -0.007      0.300
 C3   C9 #11     C4    64   64    3    1     132.284      3.998     -0.015     -0.046      0.300
 C4   C9 #11     C3     3   64   64    1     132.284      3.998      0.008      0.023      0.300
 C3   C9 #11     C8    64   64   63    0     104.903     -3.336     -0.015      0.004      0.030
 C8   C9 #11     C3    63   64   64    0     104.903     -3.336      0.002     -0.003      0.206
 C4   C9 #11     C8     3   64   63    1     122.814     -2.076      0.008     -0.012      0.300
 C8   C9 #11     C4    63   64    3    1     122.814     -2.076      0.002     -0.002      0.300
 N1   C10 #12    H6    39    1    5    0     109.459      3.160     -0.001     -0.004      0.607
 H6   C10 #12    N1     5    1   39    0     109.459      3.160      0.000      0.000      0.092
 N1   C10 #12    H7    39    1    5    0     108.444      2.145     -0.001     -0.003      0.607
 H7   C10 #12    N1     5    1   39    0     108.444      2.145      0.000      0.000      0.092
 N1   C10 #12    H8    39    1    5    0     108.445      2.146     -0.001     -0.003      0.607
 H8   C10 #12    N1     5    1   39    0     108.445      2.146      0.000      0.000      0.092
 H6   C10 #12    H7     5    1    5    0     109.752      0.916      0.000      0.000      0.115
 H7   C10 #12    H6     5    1    5    0     109.752      0.916      0.000      0.000      0.115
 H6   C10 #12    H8     5    1    5    0     109.754      0.918      0.000      0.000      0.115
 H8   C10 #12    H6     5    1    5    0     109.754      0.918      0.000      0.000      0.115
 H7   C10 #12    H8     5    1    5    0     110.951      2.115      0.000      0.000      0.115
 H8   C10 #12    H7     5    1    5    0     110.951      2.115      0.000      0.000      0.115
 C6   C11 #13    H3     2    1    5    0     110.521      0.229      0.014      0.002      0.234
 H3   C11 #13    C6     5    1    2    0     110.521      0.229      0.002      0.000      0.088
 C6   C11 #13    H4     2    1    5    0     110.521      0.229      0.014      0.002      0.234
 H4   C11 #13    C6     5    1    2    0     110.521      0.229      0.002      0.000      0.088
 C6   C11 #13    H5     2    1    5    0     111.808      1.516      0.014      0.012      0.234
 H5   C11 #13    C6     5    1    2    0     111.808      1.516      0.002      0.001      0.088
 H3   C11 #13    H4     5    1    5    0     108.616     -0.220      0.002      0.000      0.115
 H4   C11 #13    H3     5    1    5    0     108.616     -0.220      0.002      0.000      0.115
 H3   C11 #13    H5     5    1    5    0     107.623     -1.213      0.002     -0.001      0.115
 H5   C11 #13    H3     5    1    5    0     107.623     -1.213      0.002     -0.001      0.115
 H4   C11 #13    H5     5    1    5    0     107.624     -1.212      0.002     -0.001      0.115
 H5   C11 #13    H4     5    1    5    0     107.624     -1.212      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2485


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C8   C10 #12       65 39 63  1         0.000       0.000      0.020
 N2   N1   C10  C8 #10        65 39  1 63         0.000       0.000      0.020
 C8   N1   C10  N2 #4         63 39  1 65         0.000       0.000      0.020
 N2   C3   C9   H1 #14        65 64 64  5         0.000       0.000      0.052
 N2   C3   H1   C9 #11        65 64  5 64         0.000       0.000      0.052
 C9   C3   H1   N2 #4         64 64  5 65         0.000       0.000      0.052
 O4   C4   C5   C9 #11         7  3  2 64         0.000       0.000      0.130
 O4   C4   C9   C5 #7          7  3 64  2         0.000       0.000      0.130
 C5   C4   C9   O4 #1          2  3 64  7         0.000       0.000      0.130
 C4   C5   C6   H2 #15         3  2  2  5         0.000       0.000      0.012
 C4   C5   H2   C6 #8          3  2  5  2         0.000       0.000      0.012
 C6   C5   H2   C4 #6          2  2  5  3         0.000       0.000      0.012
 C5   C6   C7   C11 #13        2  2  3  1         0.000       0.000      0.026
 C5   C6   C11  C7 #9          2  2  1  3         0.000       0.000      0.026
 C7   C6   C11  C5 #7          3  2  1  2         0.000       0.000      0.026
 O7   C7   C6   C8 #10         7  3  2 63         0.000       0.000      0.130
 O7   C7   C8   C6 #8          7  3 63  2         0.000       0.000      0.130
 C6   C7   C8   O7 #2          2  3 63  7         0.000       0.000      0.130
 N1   C8   C7   C9 #11        39 63  3 64         0.000       0.000      0.050
 N1   C8   C9   C7 #9         39 63 64  3         0.000       0.000      0.050
 C7   C8   C9   N1 #3          3 63 64 39         0.000       0.000      0.050
 C3   C9   C4   C8 #10        64 64  3 63         0.000       0.000      0.040
 C3   C9   C8   C4 #6         64 64 63  3         0.000       0.000      0.040
 C4   C9   C8   C3 #5          3 64 63 64         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O4   C4 #6      C5 #7      C6        7   3   2   2     1     180.000     0.000   0.362   1.978   0.000
 O4   C4 #6      C5 #7      H2        7   3   2   5     1       0.000     0.000   0.000   2.046   0.000
 O4   C4 #6      C9 #11     C3        7   3  64  64     1       0.000     0.000   0.000   2.500   0.000
 O4   C4 #6      C9 #11     C8        7   3  64  63     1    -180.000     0.000   0.000   2.500   0.000
 O7   C7 #9      C6 #8      C5        7   3   2   2     1     180.000     0.000   0.362   1.978   0.000
 O7   C7 #9      C6 #8      C11       7   3   2   1     1       0.000    -0.719  -0.401   2.028  -0.318
 O7   C7 #9      C8 #10     N1        7   3  63  39     1       0.000     0.000   0.000   2.500   0.000
 O7   C7 #9      C8 #10     C9        7   3  63  64     1    -180.000     0.000   0.000   2.500   0.000
 N1   N2 #4      C3 #5      C9       39  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #4      C3 #5      H1       39  65  64   5     0     180.000     0.000   0.000   7.000   0.000
 N1   C8 #10     C7 #9      C6       39  63   3   2     1     180.000     0.000   0.000   2.500   0.000
 N1   C8 #10     C9 #11     C3       39  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C8 #10     C9 #11     C4       39  63  64   3     0     180.000     0.000   0.000   7.000   0.000
 N2   N1 #3      C8 #10     C7       65  39  63   3     0    -180.000     0.000   0.000   4.000   0.000
 N2   N1 #3      C8 #10     C9       65  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 N2   N1 #3      C10 #12    H6       65  39   1   5     0       0.000     0.000   0.000   0.000   0.000
 N2   N1 #3      C10 #12    H7       65  39   1   5     0    -119.714     0.000   0.000   0.000   0.000
 N2   N1 #3      C10 #12    H8       65  39   1   5     0     119.717     0.000   0.000   0.000   0.000
 N2   C3 #5      C9 #11     C4       65  64  64   3     0    -180.000     0.000   0.000   7.000   0.000
 N2   C3 #5      C9 #11     C8       65  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C3   N2 #4      N1 #3      C8       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C3   N2 #4      N1 #3      C10      64  65  39   1     0    -180.000     0.000   0.000   4.000   0.000
 C3   C9 #11     C4 #6      C5       64  64   3   2     1     180.000     0.000   0.000   2.500   0.000
 C3   C9 #11     C8 #10     C7       64  64  63   3     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C7        3   2   2   3     0       0.000     0.000   0.000  12.000   0.000
 C4   C5 #7      C6 #8      C11       3   2   2   1     0    -180.000     0.000   0.000  12.000   0.000
 C4   C9 #11     C3 #5      H1        3  64  64   5     0       0.001     0.000   0.000   7.000   0.000
 C4   C9 #11     C8 #10     C7        3  64  63   3     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #6      C9 #11     C8        2   3  64  63     1       0.000     0.000   0.000   2.500   0.000
 C5   C6 #8      C7 #9      C8        2   2   3  63     1       0.000     0.000   0.000   2.500   0.000
 C5   C6 #8      C11 #13    H3        2   2   1   5     0    -119.866    -0.718   0.501  -0.410  -0.535
 C5   C6 #8      C11 #13    H4        2   2   1   5     0     119.866    -0.718   0.501  -0.410  -0.535
 C5   C6 #8      C11 #13    H5        2   2   1   5     0       0.000    -0.034   0.501  -0.410  -0.535
 C6   C5 #7      C4 #6      C9        2   2   3  64     1       0.000     0.000   0.000   2.500   0.000
 C6   C7 #9      C8 #10     C9        2   3  63  64     1       0.000     0.000   0.000   2.500   0.000
 C7   C6 #8      C5 #7      H2        3   2   2   5     0     179.999     0.000   0.000  12.000   0.000
 C7   C6 #8      C11 #13    H3        3   2   1   5     2      60.135     0.000   0.000   0.000  -0.108
 C7   C6 #8      C11 #13    H4        3   2   1   5     2     -60.134     0.000   0.000   0.000  -0.108
 C7   C6 #8      C11 #13    H5        3   2   1   5     2     180.000     0.000   0.000   0.000  -0.108
 C7   C8 #10     N1 #3      C10       3  63  39   1     0       0.000     0.000   0.000   4.000   0.000
 C8   N1 #3      C10 #12    H6       63  39   1   5     0     180.000     0.000   0.000   0.000  -0.113
 C8   N1 #3      C10 #12    H7       63  39   1   5     0      60.286     0.000   0.000   0.000  -0.113
 C8   N1 #3      C10 #12    H8       63  39   1   5     0     -60.283     0.000   0.000   0.000  -0.113
 C8   C7 #9      C6 #8      C11      63   3   2   1     1     180.000     0.000   0.000   2.500   0.000
 C8   C9 #11     C3 #5      H1       63  64  64   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C4 #6      C5 #7      H2       64   3   2   5     1    -179.999     0.000   0.000   2.500   0.000
 C9   C8 #10     N1 #3      C10      64  63  39   1     0     180.000     0.000   0.000   4.000   0.000
 C11  C6 #8      C5 #7      H2        1   2   2   5     0       0.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.1881


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     2.956    14.057    32.371   -18.314    -9.631    -1.469

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O7 #2       2.993    0.472    1.087   -0.615  -14.647  3.776  0.068 
 N2 #4      O7 #2       4.302   -0.043    0.010   -0.054   30.743  3.717  0.070 
 C3 #5      O4 #1       3.081    0.476    1.053   -0.577   -6.293  3.916  0.061 
 C4 #6      O7 #2       4.190   -0.049    0.017   -0.066  -28.640  3.776  0.066 
 C4 #6      N1 #3       3.576   -0.014    0.269   -0.283   13.838  3.984  0.070 
 C4 #6      N2 #4       3.683   -0.054    0.162   -0.216  -30.254  3.938  0.070 
 C5 #7      O7 #2       3.588   -0.033    0.182   -0.215    5.291  3.916  0.061 
 C5 #7      N1 #3       4.130   -0.069    0.062   -0.130   -3.383  4.095  0.069 
 C5 #7      N2 #4       4.658   -0.044    0.011   -0.055    6.760  4.055  0.068 
 C5 #7      C3 #5       3.830   -0.034    0.211   -0.245   -1.208  4.193  0.068 
 C6 #8      O4 #1       3.616   -0.039    0.166   -0.205    4.795  3.916  0.061 
 C6 #8      N1 #3       3.798   -0.048    0.177   -0.225   -2.516  4.095  0.069 
 C6 #8      N2 #4       4.684   -0.042    0.010   -0.053    6.138  4.055  0.068 
 C6 #8      C3 #5       4.214   -0.068    0.064   -0.131   -1.338  4.193  0.068 
 C7 #9      O4 #1       4.188   -0.049    0.017   -0.067  -28.612  3.776  0.066 
 C7 #9      N2 #4       3.656   -0.049    0.177   -0.226  -30.426  3.938  0.070 
 C7 #9      C3 #5       3.597    0.022    0.334   -0.312    6.073  4.095  0.067 
 C7 #9      C4 #6       2.966    1.163    2.079   -0.916   33.943  3.984  0.068 
 C8 #10     O4 #1       3.604   -0.037    0.172   -0.209    9.191  3.916  0.061 
 C8 #10     C5 #7       2.787    4.067    5.952   -1.885    2.816  4.193  0.068 
 C9 #11     O7 #2       3.611   -0.038    0.168   -0.206    3.335  3.916  0.061 
 C9 #11     C6 #8       2.842    3.356    5.021   -1.665    0.917  4.193  0.068 
 C10 #12    O7 #2       3.032    0.321    0.847   -0.526  -15.696  3.747  0.067 
 C10 #12    C3 #5       3.499    0.074    0.433   -0.359    2.490  4.075  0.067 
 C10 #12    C6 #8       4.627   -0.045    0.013   -0.058   -2.247  4.075  0.067 
 C10 #12    C7 #9       3.152    0.442    1.040   -0.597   12.737  3.961  0.068 
 C10 #12    C9 #11      3.605    0.009    0.304   -0.296   -1.498  4.075  0.067 
 C11 #13    O7 #2       2.818    0.998    1.840   -0.842   -6.840  3.747  0.067 
 C11 #13    C4 #6       3.910   -0.068    0.080   -0.148    5.577  3.961  0.068 
 C11 #13    C8 #10      3.825   -0.053    0.148   -0.201   -2.102  4.075  0.067 
 C11 #13    C9 #11      4.337   -0.059    0.030   -0.088   -0.900  4.075  0.067 
 H1 #14     O4 #1       3.112   -0.032    0.070   -0.102   -8.979  3.280  0.036 
 H1 #14     N1 #3       3.149    0.022    0.166   -0.144    3.667  3.633  0.028 
 H1 #14     C4 #6       3.054    0.058    0.228   -0.170    7.721  3.633  0.027 
 H1 #14     C8 #10      3.266    0.025    0.155   -0.130   -2.665  3.793  0.025 
 H2 #15     O4 #1       2.579    0.286    0.630   -0.344   -8.099  3.280  0.036 
 H2 #15     C7 #9       3.483   -0.025    0.047   -0.072    6.773  3.633  0.027 
 H2 #15     C8 #10      3.871   -0.024    0.019   -0.043   -3.006  3.793  0.025 
 H2 #15     C9 #11      3.410   -0.006    0.093   -0.098   -0.929  3.793  0.025 
 H2 #15     C11 #13     2.757    0.328    0.644   -0.316    1.839  3.599  0.028 
 H3 #16     O7 #2       2.803    0.047    0.248   -0.201    0.000  3.280  0.036 
 H3 #16     C5 #7       3.216    0.041    0.185   -0.144    0.000  3.793  0.025 
 H3 #16     C7 #9       2.825    0.258    0.538   -0.280    0.000  3.633  0.027 
 H4 #17     O7 #2       2.803    0.047    0.248   -0.201    0.000  3.280  0.036 
 H4 #17     C5 #7       3.216    0.041    0.185   -0.144    0.000  3.793  0.025 
 H4 #17     C7 #9       2.825    0.258    0.538   -0.280    0.000  3.633  0.027 
 H5 #18     C5 #7       2.646    0.900    1.402   -0.502    0.000  3.793  0.025 
 H5 #18     C7 #9       3.495   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H5 #18     H2 #15      2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H6 #19     N2 #4       2.486    1.091    1.698   -0.608    0.000  3.563  0.030 
 H6 #19     C3 #5       3.775   -0.025    0.026   -0.051    0.000  3.793  0.025 
 H6 #19     C8 #10      3.379   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H7 #20     O7 #2       2.818    0.040    0.234   -0.194    0.000  3.280  0.036 
 H7 #20     N2 #4       3.118    0.013    0.155   -0.142    0.000  3.563  0.030 
 H7 #20     C7 #9       3.150    0.020    0.159   -0.139    0.000  3.633  0.027 
 H7 #20     C8 #10      2.826    0.418    0.748   -0.331    0.000  3.793  0.025 
 H7 #20     C9 #11      4.006   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H8 #21     O7 #2       2.818    0.040    0.234   -0.194    0.000  3.280  0.036 
 H8 #21     N2 #4       3.118    0.013    0.155   -0.142    0.000  3.563  0.030 
 H8 #21     C7 #9       3.150    0.020    0.159   -0.139    0.000  3.633  0.027 
 H8 #21     C8 #10      2.826    0.418    0.748   -0.331    0.000  3.793  0.025 
 H8 #21     C9 #11      4.006   -0.022    0.012   -0.034    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIKGAF

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    S1 #4        18
 O1 #5         7    O2 #6        32    O3 #7        32    N1 #8        43
 C1 #9        20    C2 #10       20    C3 #11        1    C4 #12        1
 C5 #13        1    C6 #14        3    C7 #15        1    H1 #16        5
 H2 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H3 #24        5
 H10 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     S1 #4       SO2N
 O1 #5       O=CN   O2 #6       O2S    O3 #7       O2S    N1 #8       NSO2
 C1 #9       CR4R   C2 #10      CR4R   C3 #11      CR     C4 #12      CR  
 C5 #13      CR     C6 #14      C=ON   C7 #15      CR     H1 #16      HC  
 H2 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H3 #24      HC  
 H10 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    CL3 #3    -0.290    S1 #4      1.339
 O1 #5     -0.570    O2 #6     -0.650    O3 #7     -0.650    N1 #8     -0.681
 C1 #9      0.099    C2 #10     0.307    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.745    C7 #15     0.931    H1 #16     0.000
 H2 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H3 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    S1 #4      0.000
 O1 #5      0.000    O2 #6      0.000    O3 #7      0.000    N1 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H3 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -14.94346
 
 Bond Stretching          3.23294
 Angle Bending            9.60174
 Out-of-Plane Bending     0.15894
 Stretch-Bend             0.14615
 Bond Torsion
     Rotatable Bonds      8.56382
     Ring Bonds           4.74213
     Total Torsion       13.30595
 Nonbonded
     vdW Repulsion       43.94094
     vdW Attraction     -32.41995
     Net vdW             11.52099
 Electrostatic          -52.91018
 
     RMS gradient =  1.46E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C7 #15        12    1     0      1.774    1.773    0.001     0.000     2.974
 CL2 #2     C7 #15        12    1     0      1.785    1.773    0.012     0.028     2.974
 CL3 #3     C7 #15        12    1     0      1.803    1.773    0.030     0.177     2.974
 S1 #4      O2 #6         18   32     0      1.440    1.450   -0.010     0.075    10.748
 S1 #4      O3 #7         18   32     0      1.441    1.450   -0.009     0.058    10.748
 S1 #4      N1 #8         18   43     0      1.663    1.710   -0.047     0.577     3.301
 S1 #4      C1 #9         18   20     0      1.782    1.780    0.002     0.001     3.172
 O1 #5      C6 #14         7    3     0      1.231    1.222    0.009     0.073    12.950
 N1 #8      C2 #10        43   20     0      1.504    1.487    0.017     0.072     3.737
 N1 #8      C6 #14        43    3     0      1.424    1.420    0.004     0.006     4.928
 C1 #9      C2 #10        20   20     0      1.576    1.526    0.050     0.604     3.663
 C1 #9      C3 #11        20    1     0      1.517    1.504    0.013     0.053     4.650
 C1 #9      H1 #16        20    5     0      1.100    1.093    0.007     0.015     4.852
 C2 #10     C4 #12        20    1     0      1.528    1.504    0.024     0.185     4.650
 C2 #10     C5 #13        20    1     0      1.530    1.504    0.026     0.223     4.650
 C3 #11     H2 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #11     H3 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #11     H10 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #12     H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #12     H6 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #12     H7 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #13     H5 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #13     H8 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #13     H9 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #14     C7 #15         3    1     0      1.556    1.492    0.064     1.074     4.190

      TOTAL BOND STRAIN ENERGY =     3.2329


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   S1 #4      O3    32   18   32    0     124.294    120.924      3.370      0.381      1.569
 O2   S1 #4      N1    32   18   43    0     109.398    108.548      0.850      0.025      1.569
 O2   S1 #4      C1    32   18   20    0     112.483    109.292      3.191      0.302      1.383
 O3   S1 #4      N1    32   18   43    0     109.494    108.548      0.946      0.031      1.569
 O3   S1 #4      C1    32   18   20    0     112.819    109.292      3.527      0.368      1.383
 N1   S1 #4      C1    43   18   20    4      79.038     80.297     -1.259      0.064      1.831
 S1   N1 #8      C2    18   43   20    4      94.634     92.867      1.767      0.098      1.451
 S1   N1 #8      C6    18   43    3    0     127.383    121.488      5.895      0.738      1.011
 C2   N1 #8      C6    20   43    3    0     124.002    113.913     10.089      2.184      1.053
 S1   C1 #9      C2    18   20   20    4      87.669     90.185     -2.516      0.191      1.355
 S1   C1 #9      C3    18   20    1    0     116.950    115.383      1.567      0.052      0.978
 S1   C1 #9      H1    18   20    5    0     109.073    111.570     -2.497      0.084      0.605
 C2   C1 #9      C3    20   20    1    0     120.289    113.313      6.976      0.509      0.502
 C2   C1 #9      H1    20   20    5    0     112.579    113.940     -1.361      0.023      0.564
 C3   C1 #9      H1     1   20    5    0     108.715    114.057     -5.342      0.271      0.417
 N1   C2 #10     C1    43   20   20    4      90.816     92.879     -2.063      0.122      1.290
 N1   C2 #10     C4    43   20    1    0     110.290    110.187      0.103      0.000      1.087
 N1   C2 #10     C5    43   20    1    0     114.610    110.187      4.423      0.452      1.087
 C1   C2 #10     C4    20   20    1    0     112.203    113.313     -1.110      0.014      0.502
 C1   C2 #10     C5    20   20    1    0     115.814    113.313      2.501      0.068      0.502
 C4   C2 #10     C5     1   20    1    0     111.539    113.131     -1.592      0.053      0.943
 C1   C3 #11     H2    20    1    5    0     112.276    111.000      1.276      0.025      0.706
 C1   C3 #11     H3    20    1    5    0     110.454    111.000     -0.546      0.005      0.706
 C1   C3 #11     H10   20    1    5    0     110.439    111.000     -0.561      0.005      0.706
 H2   C3 #11     H3     5    1    5    0     108.065    108.836     -0.771      0.007      0.516
 H2   C3 #11     H10    5    1    5    0     107.667    108.836     -1.169      0.016      0.516
 H3   C3 #11     H10    5    1    5    0     107.779    108.836     -1.057      0.013      0.516
 C2   C4 #12     H4    20    1    5    0     111.302    111.000      0.302      0.001      0.706
 C2   C4 #12     H6    20    1    5    0     110.654    111.000     -0.346      0.002      0.706
 C2   C4 #12     H7    20    1    5    0     111.693    111.000      0.693      0.007      0.706
 H4   C4 #12     H6     5    1    5    0     107.803    108.836     -1.033      0.012      0.516
 H4   C4 #12     H7     5    1    5    0     107.557    108.836     -1.279      0.019      0.516
 H6   C4 #12     H7     5    1    5    0     107.653    108.836     -1.183      0.016      0.516
 C2   C5 #13     H5    20    1    5    0     111.859    111.000      0.859      0.011      0.706
 C2   C5 #13     H8    20    1    5    0     110.388    111.000     -0.612      0.006      0.706
 C2   C5 #13     H9    20    1    5    0     112.702    111.000      1.702      0.044      0.706
 H5   C5 #13     H8     5    1    5    0     106.430    108.836     -2.406      0.067      0.516
 H5   C5 #13     H9     5    1    5    0     107.646    108.836     -1.190      0.016      0.516
 H8   C5 #13     H9     5    1    5    0     107.516    108.836     -1.320      0.020      0.516
 O1   C6 #14     N1     7    3   43    0     118.733    124.549     -5.816      0.897      1.163
 O1   C6 #14     C7     7    3    1    0     122.324    124.410     -2.086      0.091      0.938
 N1   C6 #14     C7    43    3    1    0     118.754    113.731      5.023      0.558      1.046
 CL1  C7 #15     CL2   12    1   12    0     111.606    110.422      1.184      0.033      1.096
 CL1  C7 #15     CL3   12    1   12    0     107.717    110.422     -2.705      0.179      1.096
 CL1  C7 #15     C6    12    1    3    0     111.063    106.064      4.999      0.601      1.136
 CL2  C7 #15     CL3   12    1   12    0     107.002    110.422     -3.420      0.288      1.096
 CL2  C7 #15     C6    12    1    3    0     109.987    106.064      3.923      0.373      1.136
 CL3  C7 #15     C6    12    1    3    0     109.334    106.064      3.270      0.260      1.136

     TOTAL ANGLE STRAIN ENERGY =     9.6017


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   S1 #4      O3    32   18   32    0     124.294      3.370     -0.010     -0.033      0.404
 O3   S1 #4      O2    32   18   32    0     124.294      3.370     -0.009     -0.029      0.404
 O2   S1 #4      N1    32   18   43    0     109.398      0.850     -0.010     -0.008      0.384
 N1   S1 #4      O2    43   18   32    0     109.398      0.850     -0.047     -0.028      0.281
 O2   S1 #4      C1    32   18   20    0     112.483      3.191     -0.010     -0.023      0.300
 C1   S1 #4      O2    20   18   32    0     112.483      3.191      0.002      0.004      0.300
 O3   S1 #4      N1    32   18   43    0     109.494      0.946     -0.009     -0.008      0.384
 N1   S1 #4      O3    43   18   32    0     109.494      0.946     -0.047     -0.031      0.281
 O3   S1 #4      C1    32   18   20    0     112.819      3.527     -0.009     -0.023      0.300
 C1   S1 #4      O3    20   18   32    0     112.819      3.527      0.002      0.005      0.300
 N1   S1 #4      C1    43   18   20    4      79.038     -1.259     -0.047      0.045      0.300
 C1   S1 #4      N1    20   18   43    4      79.038     -1.259      0.002     -0.002      0.300
 S1   N1 #8      C2    18   43   20    4      94.634      1.767     -0.047     -0.104      0.500
 C2   N1 #8      S1    20   43   18    4      94.634      1.767      0.017      0.022      0.300
 S1   N1 #8      C6    18   43    3    0     127.383      5.895     -0.047     -0.348      0.500
 C6   N1 #8      S1     3   43   18    0     127.383      5.895      0.004      0.018      0.300
 C2   N1 #8      C6    20   43    3    0     124.002     10.089      0.017      0.127      0.300
 C6   N1 #8      C2     3   43   20    0     124.002     10.089      0.004      0.030      0.300
 S1   C1 #9      C2    18   20   20    4      87.669     -2.516      0.002     -0.005      0.500
 C2   C1 #9      S1    20   20   18    4      87.669     -2.516      0.050     -0.095      0.300
 S1   C1 #9      C3    18   20    1    0     116.950      1.567      0.002      0.003      0.500
 C3   C1 #9      S1     1   20   18    0     116.950      1.567      0.013      0.015      0.300
 S1   C1 #9      H1    18   20    5    0     109.073     -2.497      0.002     -0.004      0.350
 H1   C1 #9      S1     5   20   18    0     109.073     -2.497      0.007     -0.002      0.050
 C2   C1 #9      C3    20   20    1    0     120.289      6.976      0.050      0.004      0.004
 C3   C1 #9      C2     1   20   20    0     120.289      6.976      0.013      0.040      0.179
 C2   C1 #9      H1    20   20    5    0     112.579     -1.361      0.050     -0.014      0.079
 H1   C1 #9      C2     5   20   20    0     112.579     -1.361      0.007     -0.002      0.101
 C3   C1 #9      H1     1   20    5    0     108.715     -5.342      0.013     -0.049      0.290
 H1   C1 #9      C3     5   20    1    0     108.715     -5.342      0.007     -0.009      0.098
 N1   C2 #10     C1    43   20   20    4      90.816     -2.063      0.017     -0.026      0.300
 C1   C2 #10     N1    20   20   43    4      90.816     -2.063      0.050     -0.078      0.300
 N1   C2 #10     C4    43   20    1    0     110.290      0.103      0.017      0.001      0.300
 C4   C2 #10     N1     1   20   43    0     110.290      0.103      0.024      0.002      0.300
 N1   C2 #10     C5    43   20    1    0     114.610      4.423      0.017      0.056      0.300
 C5   C2 #10     N1     1   20   43    0     114.610      4.423      0.026      0.088      0.300
 C1   C2 #10     C4    20   20    1    0     112.203     -1.110      0.050     -0.001      0.004
 C4   C2 #10     C1     1   20   20    0     112.203     -1.110      0.024     -0.012      0.179
 C1   C2 #10     C5    20   20    1    0     115.814      2.501      0.050      0.001      0.004
 C5   C2 #10     C1     1   20   20    0     115.814      2.501      0.026      0.030      0.179
 C4   C2 #10     C5     1   20    1    0     111.539     -1.592      0.024     -0.029      0.300
 C5   C2 #10     C4     1   20    1    0     111.539     -1.592      0.026     -0.032      0.300
 C1   C3 #11     H2    20    1    5    0     112.276      1.276      0.013      0.013      0.327
 H2   C3 #11     C1     5    1   20    0     112.276      1.276      0.001      0.000      0.069
 C1   C3 #11     H3    20    1    5    0     110.454     -0.546      0.013     -0.006      0.327
 H3   C3 #11     C1     5    1   20    0     110.454     -0.546      0.002      0.000      0.069
 C1   C3 #11     H10   20    1    5    0     110.439     -0.561      0.013     -0.006      0.327
 H10  C3 #11     C1     5    1   20    0     110.439     -0.561      0.002      0.000      0.069
 H2   C3 #11     H3     5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H3   C3 #11     H2     5    1    5    0     108.065     -0.771      0.002      0.000      0.115
 H2   C3 #11     H10    5    1    5    0     107.667     -1.169      0.001      0.000      0.115
 H10  C3 #11     H2     5    1    5    0     107.667     -1.169      0.002     -0.001      0.115
 H3   C3 #11     H10    5    1    5    0     107.779     -1.057      0.002      0.000      0.115
 H10  C3 #11     H3     5    1    5    0     107.779     -1.057      0.002     -0.001      0.115
 C2   C4 #12     H4    20    1    5    0     111.302      0.302      0.024      0.006      0.327
 H4   C4 #12     C2     5    1   20    0     111.302      0.302      0.002      0.000      0.069
 C2   C4 #12     H6    20    1    5    0     110.654     -0.346      0.024     -0.007      0.327
 H6   C4 #12     C2     5    1   20    0     110.654     -0.346      0.002      0.000      0.069
 C2   C4 #12     H7    20    1    5    0     111.693      0.693      0.024      0.014      0.327
 H7   C4 #12     C2     5    1   20    0     111.693      0.693      0.003      0.000      0.069
 H4   C4 #12     H6     5    1    5    0     107.803     -1.033      0.002     -0.001      0.115
 H6   C4 #12     H4     5    1    5    0     107.803     -1.033      0.002     -0.001      0.115
 H4   C4 #12     H7     5    1    5    0     107.557     -1.279      0.002     -0.001      0.115
 H7   C4 #12     H4     5    1    5    0     107.557     -1.279      0.003     -0.001      0.115
 H6   C4 #12     H7     5    1    5    0     107.653     -1.183      0.002     -0.001      0.115
 H7   C4 #12     H6     5    1    5    0     107.653     -1.183      0.003     -0.001      0.115
 C2   C5 #13     H5    20    1    5    0     111.859      0.859      0.026      0.019      0.327
 H5   C5 #13     C2     5    1   20    0     111.859      0.859      0.002      0.000      0.069
 C2   C5 #13     H8    20    1    5    0     110.388     -0.612      0.026     -0.013      0.327
 H8   C5 #13     C2     5    1   20    0     110.388     -0.612      0.003      0.000      0.069
 C2   C5 #13     H9    20    1    5    0     112.702      1.702      0.026      0.037      0.327
 H9   C5 #13     C2     5    1   20    0     112.702      1.702      0.001      0.000      0.069
 H5   C5 #13     H8     5    1    5    0     106.430     -2.406      0.002     -0.001      0.115
 H8   C5 #13     H5     5    1    5    0     106.430     -2.406      0.003     -0.002      0.115
 H5   C5 #13     H9     5    1    5    0     107.646     -1.190      0.002     -0.001      0.115
 H9   C5 #13     H5     5    1    5    0     107.646     -1.190      0.001      0.000      0.115
 H8   C5 #13     H9     5    1    5    0     107.516     -1.320      0.003     -0.001      0.115
 H9   C5 #13     H8     5    1    5    0     107.516     -1.320      0.001      0.000      0.115
 O1   C6 #14     N1     7    3   43    0     118.733     -5.816      0.009     -0.039      0.300
 N1   C6 #14     O1    43    3    7    0     118.733     -5.816      0.004     -0.018      0.300
 O1   C6 #14     C7     7    3    1    0     122.324     -2.086      0.009     -0.040      0.856
 C7   C6 #14     O1     1    3    7    0     122.324     -2.086      0.064     -0.051      0.154
 N1   C6 #14     C7    43    3    1    0     118.754      5.023      0.004      0.015      0.300
 C7   C6 #14     N1     1    3   43    0     118.754      5.023      0.064      0.240      0.300
 CL1  C7 #15     CL2   12    1   12    0     111.606      1.184      0.001      0.001      0.508
 CL2  C7 #15     CL1   12    1   12    0     111.606      1.184      0.012      0.017      0.508
 CL1  C7 #15     CL3   12    1   12    0     107.717     -2.705      0.001     -0.002      0.508
 CL3  C7 #15     CL1   12    1   12    0     107.717     -2.705      0.030     -0.102      0.508
 CL1  C7 #15     C6    12    1    3    0     111.063      4.999      0.001      0.004      0.500
 C6   C7 #15     CL1    3    1   12    0     111.063      4.999      0.064      0.239      0.300
 CL2  C7 #15     CL3   12    1   12    0     107.002     -3.420      0.012     -0.050      0.508
 CL3  C7 #15     CL2   12    1   12    0     107.002     -3.420      0.030     -0.129      0.508
 CL2  C7 #15     C6    12    1    3    0     109.987      3.923      0.012      0.057      0.500
 C6   C7 #15     CL2    3    1   12    0     109.987      3.923      0.064      0.188      0.300
 CL3  C7 #15     C6    12    1    3    0     109.334      3.270      0.030      0.122      0.500
 C6   C7 #15     CL3    3    1   12    0     109.334      3.270      0.064      0.157      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1462


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C2   C6 #14        18 43 20  3        30.589       0.000      0.000
 S1   N1   C6   C2 #10        18 43  3 20       -39.667       0.000      0.000
 C2   N1   C6   S1 #4         20 43  3 18        37.722       0.000      0.000
 O1   C6   N1   C7 #15         7  3 43  1         4.274       0.052      0.129
 O1   C6   C7   N1 #8          7  3  1 43        -4.435       0.056      0.129
 N1   C6   C7   O1 #5         43  3  1  7         4.274       0.052      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1589


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C7 #15     C6 #14     O1       12   1   3   7     0    -109.120     0.725   0.000   0.400   0.400
 CL1  C7 #15     C6 #14     N1       12   1   3  43     0      75.941     0.426   0.000   0.400   0.300
 CL2  C7 #15     C6 #14     O1       12   1   3   7     0     126.828     0.644   0.000   0.400   0.400
 CL2  C7 #15     C6 #14     N1       12   1   3  43     0     -48.111     0.250   0.000   0.400   0.300
 CL3  C7 #15     C6 #14     O1       12   1   3   7     0       9.612     0.386   0.000   0.400   0.400
 CL3  C7 #15     C6 #14     N1       12   1   3  43     0    -165.328     0.068   0.000   0.400   0.300
 S1   N1 #8      C2 #10     C1       18  43  20  20     4      22.867     0.203   0.000   0.000   0.297
 S1   N1 #8      C2 #10     C4       18  43  20   1     0     136.959     0.242   0.000   0.000   0.297
 S1   N1 #8      C2 #10     C5       18  43  20   1     0     -96.180     0.196   0.000   0.000   0.297
 S1   N1 #8      C6 #14     O1       18  43   3   7     0     135.740     2.247  -0.880   5.091  -0.129
 S1   N1 #8      C6 #14     C7       18  43   3   1     0     -49.136     3.327   1.712   3.309   0.233
 S1   C1 #9      C2 #10     N1       18  20  20  43     4     -21.212     0.000   0.000   0.000   0.000
 S1   C1 #9      C2 #10     C4       18  20  20   1     0    -133.570     0.176   0.000   0.000   0.200
 S1   C1 #9      C2 #10     C5       18  20  20   1     0      96.793     0.135   0.000   0.000   0.200
 S1   C1 #9      C3 #11     H2       18  20   1   5     0     -51.051     0.019   0.000   0.000   0.350
 S1   C1 #9      C3 #11     H3       18  20   1   5     0    -171.744     0.016   0.000   0.000   0.350
 S1   C1 #9      C3 #11     H10      18  20   1   5     0      69.126     0.020   0.000   0.000   0.350
 O1   C6 #14     N1 #8      C2        7   3  43  20     0       6.092     0.051   0.000   4.500   0.000
 O2   S1 #4      N1 #8      C2       32  18  43  20     0    -130.663     0.323   0.000   0.000   0.350
 O2   S1 #4      N1 #8      C6       32  18  43   3     0      89.161     0.585   0.653   0.254   0.000
 O2   S1 #4      C1 #9      C2       32  18  20  20     0     126.079     0.109   0.000   0.000   0.112
 O2   S1 #4      C1 #9      C3       32  18  20   1     0    -110.857     0.106   0.000   0.000   0.112
 O2   S1 #4      C1 #9      H1       32  18  20   5     0      12.968     0.100   0.000   0.000   0.112
 O3   S1 #4      N1 #8      C2       32  18  43  20     0      90.021     0.175   0.000   0.000   0.350
 O3   S1 #4      N1 #8      C6       32  18  43   3     0     -50.156     0.685   0.653   0.254   0.000
 O3   S1 #4      C1 #9      C2       32  18  20  20     0     -87.233     0.048   0.000   0.000   0.112
 O3   S1 #4      C1 #9      C3       32  18  20   1     0      35.831     0.039   0.000   0.000   0.112
 O3   S1 #4      C1 #9      H1       32  18  20   5     0     159.656     0.029   0.000   0.000   0.112
 N1   S1 #4      C1 #9      C2       43  18  20  20     4      19.463     0.085   0.000   0.000   0.112
 N1   S1 #4      C1 #9      C3       43  18  20   1     0     142.526     0.077   0.000   0.000   0.112
 N1   S1 #4      C1 #9      H1       43  18  20   5     0     -93.649     0.067   0.000   0.000   0.112
 N1   C2 #10     C1 #9      C3       43  20  20   1     0    -141.312     0.144   0.000   0.000   0.200
 N1   C2 #10     C1 #9      H1       43  20  20   5     0      88.499     0.092   0.000   0.000   0.200
 N1   C2 #10     C4 #12     H4       43  20   1   5     0      71.399     0.030   0.000   0.000   0.350
 N1   C2 #10     C4 #12     H6       43  20   1   5     0    -168.754     0.029   0.000   0.000   0.350
 N1   C2 #10     C4 #12     H7       43  20   1   5     0     -48.838     0.029   0.000   0.000   0.350
 N1   C2 #10     C5 #13     H5       43  20   1   5     0     -74.828     0.050   0.000   0.000   0.350
 N1   C2 #10     C5 #13     H8       43  20   1   5     0     166.864     0.040   0.000   0.000   0.350
 N1   C2 #10     C5 #13     H9       43  20   1   5     0      46.630     0.041   0.000   0.000   0.350
 C1   S1 #4      N1 #8      C2       20  18  43  20     4     -20.496     0.104   0.000   0.000   0.141
 C1   S1 #4      N1 #8      C6       20  18  43   3     0    -160.672     0.082   0.000   0.000   0.350
 C1   C2 #10     N1 #8      C6       20  20  43   3     0     164.999     0.043   0.000   0.000   0.297
 C1   C2 #10     C4 #12     H4       20  20   1   5     0     171.030     0.020   0.000   0.000   0.361
 C1   C2 #10     C4 #12     H6       20  20   1   5     0     -69.123     0.020   0.000   0.000   0.361
 C1   C2 #10     C4 #12     H7       20  20   1   5     0      50.793     0.021   0.000   0.000   0.361
 C1   C2 #10     C5 #13     H5       20  20   1   5     0    -178.654     0.000   0.000   0.000   0.361
 C1   C2 #10     C5 #13     H8       20  20   1   5     0      63.038     0.002   0.000   0.000   0.361
 C1   C2 #10     C5 #13     H9       20  20   1   5     0     -57.196     0.002   0.000   0.000   0.361
 C2   N1 #8      C6 #14     C7       20  43   3   1     0    -178.784     0.002   0.000   4.500   0.000
 C2   C1 #9      C3 #11     H2       20  20   1   5     0      53.079     0.012   0.000   0.000   0.361
 C2   C1 #9      C3 #11     H3       20  20   1   5     0     -67.614     0.014   0.000   0.000   0.361
 C2   C1 #9      C3 #11     H10      20  20   1   5     0     173.256     0.011   0.000   0.000   0.361
 C3   C1 #9      C2 #10     C4        1  20  20   1     0     106.329     0.175   0.000   0.000   0.200
 C3   C1 #9      C2 #10     C5        1  20  20   1     0     -23.308     0.134   0.000   0.000   0.200
 C4   C2 #10     N1 #8      C6        1  20  43   3     0     -80.909     0.080   0.000   0.000   0.297
 C4   C2 #10     C1 #9      H1        1  20  20   5     0     -23.860     0.306   0.067   0.081   0.347
 C4   C2 #10     C5 #13     H5        1  20   1   5     0      51.389     0.017   0.000   0.000   0.350
 C4   C2 #10     C5 #13     H8        1  20   1   5     0     -66.919     0.011   0.000   0.000   0.350
 C4   C2 #10     C5 #13     H9        1  20   1   5     0     172.847     0.012   0.000   0.000   0.350
 C5   C2 #10     N1 #8      C6        1  20  43   3     0      45.952     0.038   0.000   0.000   0.297
 C5   C2 #10     C1 #9      H1        1  20  20   5     0    -153.497     0.162   0.067   0.081   0.347
 C5   C2 #10     C4 #12     H4        1  20   1   5     0     -57.155     0.002   0.000   0.000   0.350
 C5   C2 #10     C4 #12     H6        1  20   1   5     0      62.692     0.002   0.000   0.000   0.350
 C5   C2 #10     C4 #12     H7        1  20   1   5     0    -177.392     0.002   0.000   0.000   0.350
 H1   C1 #9      C3 #11     H2        5  20   1   5     0    -175.058     0.006   0.000   0.000   0.344
 H1   C1 #9      C3 #11     H3        5  20   1   5     0      64.249     0.004   0.000   0.000   0.344
 H1   C1 #9      C3 #11     H10       5  20   1   5     0     -54.881     0.006   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =    13.3060


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -32.825    11.521    43.941   -32.420   -52.910     8.564

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #4      CL1 #1      3.431    0.449    2.033   -1.583  -37.048  4.044  0.272 
 S1 #4      CL2 #2      3.707   -0.150    0.807   -0.957  -34.319  4.044  0.272 
 S1 #4      CL3 #3      5.121   -0.103    0.012   -0.115  -24.937  4.044  0.272 
 O1 #5      CL1 #1      3.616   -0.105    0.278   -0.383   11.228  3.845  0.128 
 O1 #5      CL2 #2      3.736   -0.125    0.185   -0.310   10.873  3.845  0.128 
 O1 #5      CL3 #3      2.896    1.892    3.503   -1.610   13.976  3.845  0.128 
 O1 #5      S1 #4       3.756   -0.130    0.143   -0.273  -49.944  3.784  0.130 
 O2 #6      CL1 #1      3.615   -0.097    0.336   -0.433   17.078  3.888  0.135 
 O2 #6      CL2 #2      3.239    0.358    1.241   -0.883   19.034  3.888  0.135 
 O3 #7      CL1 #1      3.187    0.506    1.485   -0.978   19.335  3.888  0.135 
 O3 #7      CL2 #2      4.539   -0.080    0.018   -0.097   13.641  3.888  0.135 
 O3 #7      O1 #5       4.001   -0.054    0.016   -0.070   30.369  3.559  0.076 
 N1 #8      CL1 #1      3.403    0.205    0.998   -0.793   14.253  3.995  0.139 
 N1 #8      CL2 #2      3.115    1.259    2.661   -1.402   15.549  3.995  0.139 
 N1 #8      CL3 #3      4.076   -0.137    0.108   -0.245   11.927  3.995  0.139 
 C1 #9      CL2 #2      4.879   -0.065    0.011   -0.076   -1.934  4.017  0.136 
 C1 #9      O1 #5       4.216   -0.047    0.014   -0.061   -4.392  3.747  0.067 
 C2 #10     CL1 #1      4.754   -0.075    0.015   -0.090   -6.154  4.017  0.136 
 C2 #10     CL2 #2      4.539   -0.094    0.028   -0.122   -6.443  4.017  0.136 
 C2 #10     O1 #5       2.864    0.800    1.559   -0.759  -14.955  3.747  0.067 
 C2 #10     O2 #6       3.445   -0.028    0.232   -0.260  -14.221  3.795  0.069 
 C2 #10     O3 #7       3.038    0.407    0.992   -0.586  -16.097  3.795  0.069 
 C3 #11     O2 #6       3.742   -0.069    0.083   -0.151    0.000  3.795  0.069 
 C3 #11     O3 #7       3.138    0.216    0.691   -0.474    0.000  3.795  0.069 
 C3 #11     N1 #8       3.554   -0.029    0.233   -0.262    0.000  3.914  0.070 
 C4 #12     S1 #4       3.602   -0.055    0.451   -0.506    0.000  3.968  0.135 
 C4 #12     O1 #5       3.321    0.005    0.297   -0.292    0.000  3.747  0.067 
 C4 #12     O2 #6       4.384   -0.043    0.010   -0.053    0.000  3.795  0.069 
 C4 #12     C3 #11      3.644   -0.045    0.180   -0.225    0.000  3.938  0.068 
 C5 #13     S1 #4       3.218    0.624    1.673   -1.049    0.000  3.968  0.135 
 C5 #13     O1 #5       2.933    0.565    1.217   -0.652    0.000  3.747  0.067 
 C5 #13     O3 #7       3.254    0.081    0.456   -0.376    0.000  3.795  0.069 
 C5 #13     C3 #11      3.057    0.652    1.352   -0.700    0.000  3.938  0.068 
 C6 #14     O2 #6       3.481   -0.031    0.220   -0.252  -34.171  3.823  0.068 
 C6 #14     O3 #7       3.195    0.168    0.606   -0.438  -37.181  3.823  0.068 
 C6 #14     C1 #9       3.587   -0.025    0.234   -0.259    5.053  3.961  0.068 
 C6 #14     C4 #12      3.305    0.174    0.614   -0.440    0.000  3.961  0.068 
 C6 #14     C5 #13      3.110    0.548    1.198   -0.650    0.000  3.961  0.068 
 C7 #15     S1 #4       3.372    0.211    0.986   -0.776   90.719  3.968  0.135 
 C7 #15     O2 #6       3.568   -0.056    0.150   -0.207  -55.545  3.795  0.069 
 C7 #15     O3 #7       3.720   -0.068    0.089   -0.157  -53.300  3.795  0.069 
 C7 #15     C2 #10      3.986   -0.067    0.058   -0.125   17.635  3.938  0.068 
 H1 #16     O2 #6       2.721    0.172    0.448   -0.276    0.000  3.368  0.034 
 H1 #16     O3 #7       3.567   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H1 #16     N1 #8       2.700    0.403    0.761   -0.358    0.000  3.563  0.030 
 H1 #16     C4 #12      2.653    0.544    0.948   -0.403    0.000  3.599  0.028 
 H1 #16     C5 #13      3.541   -0.028    0.035   -0.062    0.000  3.599  0.028 
 H2 #17     S1 #4       3.005    0.180    0.559   -0.379    0.000  3.643  0.054 
 H2 #17     O3 #7       2.808    0.089    0.314   -0.225    0.000  3.368  0.034 
 H2 #17     N1 #8       3.757   -0.027    0.015   -0.042    0.000  3.563  0.030 
 H2 #17     C2 #10      2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H2 #17     C5 #13      2.796    0.267    0.555   -0.288    0.000  3.599  0.028 
 H2 #17     H1 #16      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4 #18     O1 #5       2.846    0.026    0.208   -0.182    0.000  3.280  0.036 
 H4 #18     N1 #8       2.846    0.181    0.436   -0.255    0.000  3.563  0.030 
 H4 #18     C1 #9       3.532   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H4 #18     C5 #13      2.772    0.304    0.609   -0.305    0.000  3.599  0.028 
 H4 #18     C6 #14      3.183    0.011    0.141   -0.130    0.000  3.633  0.027 
 H5 #19     S1 #4       3.996   -0.043    0.016   -0.059    0.000  3.643  0.054 
 H5 #19     O1 #5       2.449    0.598    1.078   -0.480    0.000  3.280  0.036 
 H5 #19     N1 #8       2.958    0.086    0.285   -0.199    0.000  3.563  0.030 
 H5 #19     C1 #9       3.580   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H5 #19     C4 #12      2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H5 #19     C6 #14      3.055    0.058    0.227   -0.169    0.000  3.633  0.027 
 H5 #19     H4 #18      2.529    0.032    0.155   -0.123    0.000  2.970  0.022 
 H6 #20     N1 #8       3.436   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H6 #20     C1 #9       2.901    0.146    0.374   -0.228    0.000  3.599  0.028 
 H6 #20     C3 #11      3.566   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H6 #20     C5 #13      2.805    0.254    0.536   -0.282    0.000  3.599  0.028 
 H6 #20     H1 #16      2.919   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H6 #20     H5 #19      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H7 #21     S1 #4       3.683   -0.054    0.047   -0.101    0.000  3.643  0.054 
 H7 #21     N1 #8       2.676    0.455    0.834   -0.380    0.000  3.563  0.030 
 H7 #21     C1 #9       2.772    0.303    0.608   -0.305    0.000  3.599  0.028 
 H7 #21     C5 #13      3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H7 #21     C6 #14      3.560   -0.027    0.036   -0.063    0.000  3.633  0.027 
 H7 #21     H1 #16      2.432    0.083    0.242   -0.158    0.000  2.970  0.022 
 H8 #22     S1 #4       3.929   -0.046    0.020   -0.066    0.000  3.643  0.054 
 H8 #22     N1 #8       3.479   -0.029    0.040   -0.069    0.000  3.563  0.030 
 H8 #22     C1 #9       2.916    0.133    0.354   -0.220    0.000  3.599  0.028 
 H8 #22     C3 #11      2.875    0.171    0.412   -0.241    0.000  3.599  0.028 
 H8 #22     C4 #12      2.837    0.213    0.476   -0.263    0.000  3.599  0.028 
 H8 #22     H2 #17      2.600    0.009    0.112   -0.103    0.000  2.970  0.022 
 H8 #22     H6 #20      2.674   -0.006    0.080   -0.086    0.000  2.970  0.022 
 H9 #23     S1 #4       3.030    0.150    0.509   -0.359    0.000  3.643  0.054 
 H9 #23     O1 #5       3.163   -0.034    0.057   -0.092    0.000  3.280  0.036 
 H9 #23     O3 #7       2.591    0.378    0.755   -0.377    0.000  3.368  0.034 
 H9 #23     N1 #8       2.765    0.288    0.596   -0.308    0.000  3.563  0.030 
 H9 #23     C1 #9       2.906    0.142    0.367   -0.225    0.000  3.599  0.028 
 H9 #23     C3 #11      3.128    0.019    0.159   -0.140    0.000  3.599  0.028 
 H9 #23     C4 #12      3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H9 #23     C6 #14      3.196    0.008    0.134   -0.126    0.000  3.633  0.027 
 H9 #23     H2 #17      2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 H3 #24     S1 #4       3.758   -0.052    0.036   -0.088    0.000  3.643  0.054 
 H3 #24     C2 #10      3.017    0.064    0.241   -0.177    0.000  3.599  0.028 
 H3 #24     C4 #12      3.586   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H3 #24     C5 #13      3.280   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H3 #24     H1 #16      2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H3 #24     H8 #22      2.767   -0.016    0.053   -0.069    0.000  2.970  0.022 
 H10 #25    S1 #4       3.121    0.066    0.362   -0.297    0.000  3.643  0.054 
 H10 #25    O3 #7       3.449   -0.034    0.025   -0.059    0.000  3.368  0.034 
 H10 #25    C2 #10      3.597   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H10 #25    H1 #16      2.445    0.074    0.227   -0.153    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIKGEJ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           5
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    CL1 #2       12    CL2 #3       12    CL3 #4       12
 O1 #5         6    O2 #6        32    O3 #7        32    N1 #8         9
 C1 #9         1    C2 #10        3    C3 #11        1    C4 #12        1
 C5 #13        1    C6 #14        1    C7 #15        1    H71 #16       5
 H51 #17       5    H61 #18       5    H52 #19       5    H53 #20       5
 H62 #21       5    H72 #22       5    H63 #23       5    H73 #24       5
 H4 #25        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   CL1 #2      CL     CL2 #3      CL     CL3 #4      CL  
 O1 #5       OC=N   O2 #6       O2S    O3 #7       O2S    N1 #8       N=C 
 C1 #9       CR     C2 #10      C=N    C3 #11      CR     C4 #12      CR  
 C5 #13      CR     C6 #14      CR     C7 #15      CR     H71 #16     HC  
 H51 #17     HC     H61 #18     HC     H52 #19     HC     H53 #20     HC  
 H62 #21     HC     H72 #22     HC     H63 #23     HC     H73 #24     HC  
 H4 #25      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.383    CL1 #2    -0.290    CL2 #3    -0.290    CL3 #4    -0.290
 O1 #5     -0.430    O2 #6     -0.650    O3 #7     -0.650    N1 #8     -0.638
 C1 #9      0.931    C2 #10     0.539    C3 #11     0.280    C4 #12     0.105
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    H71 #16    0.000
 H51 #17    0.000    H61 #18    0.000    H52 #19    0.000    H53 #20    0.000
 H62 #21    0.000    H72 #22    0.000    H63 #23    0.000    H73 #24    0.000
 H4 #25     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    CL1 #2     0.000    CL2 #3     0.000    CL3 #4     0.000
 O1 #5      0.000    O2 #6      0.000    O3 #7      0.000    N1 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    H71 #16    0.000
 H51 #17    0.000    H61 #18    0.000    H52 #19    0.000    H53 #20    0.000
 H62 #21    0.000    H72 #22    0.000    H63 #23    0.000    H73 #24    0.000
 H4 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.20762
 
 Bond Stretching          1.90226
 Angle Bending           11.73788
 Out-of-Plane Bending     0.01948
 Stretch-Bend             0.38233
 Bond Torsion
     Rotatable Bonds      1.68259
     Ring Bonds           2.03583
     Total Torsion        3.71842
 Nonbonded
     vdW Repulsion       45.67302
     vdW Attraction     -30.85042
     Net vdW             14.82260
 Electrostatic          -36.79058
 
     RMS gradient =  1.15E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O2 #6         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      O3 #7         18   32     0      1.449    1.450   -0.001     0.000    10.748
 S1 #1      N1 #8         18    9     0      1.601    1.626   -0.025     0.205     4.465
 S1 #1      C4 #12        18    1     0      1.776    1.772    0.004     0.003     3.258
 CL1 #2     C1 #9         12    1     0      1.781    1.773    0.008     0.014     2.974
 CL2 #3     C1 #9         12    1     0      1.786    1.773    0.013     0.035     2.974
 CL3 #4     C1 #9         12    1     0      1.785    1.773    0.012     0.032     2.974
 O1 #5      C2 #10         6    3     0      1.361    1.355    0.006     0.017     5.801
 O1 #5      C3 #11         6    1     0      1.447    1.418    0.029     0.280     5.047
 N1 #8      C2 #10         9    3     0      1.287    1.290   -0.003     0.005    10.077
 C1 #9      C2 #10         1    3     0      1.537    1.492    0.045     0.570     4.190
 C3 #11     C4 #12         1    1     0      1.527    1.508    0.019     0.102     4.258
 C3 #11     C6 #14         1    1     0      1.540    1.508    0.032     0.291     4.258
 C3 #11     C7 #15         1    1     0      1.535    1.508    0.027     0.209     4.258
 C4 #12     C5 #13         1    1     0      1.527    1.508    0.019     0.105     4.258
 C4 #12     H4 #25         1    5     0      1.099    1.093    0.006     0.013     4.766
 C5 #13     H51 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #13     H52 #19        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #13     H53 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #14     H61 #18        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #14     H62 #21        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H63 #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #15     H71 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #15     H72 #22        1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #15     H73 #24        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.9023


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     120.010    120.924     -0.914      0.029      1.569
 O2   S1 #1      N1    32   18    9    0     108.538    109.945     -1.407      0.069      1.583
 O2   S1 #1      C4    32   18    1    0     108.308    107.066      1.242      0.048      1.446
 O3   S1 #1      N1    32   18    9    0     107.866    109.945     -2.079      0.152      1.583
 O3   S1 #1      C4    32   18    1    0     106.648    107.066     -0.418      0.006      1.446
 N1   S1 #1      C4     9   18    1    0     104.397     99.465      4.932      0.740      1.438
 C2   O1 #5      C3     3    6    1    0     122.028    108.055     13.973      3.565      0.923
 S1   N1 #8      C2    18    9    3    0     124.066    114.743      9.323      2.146      1.205
 CL1  C1 #9      CL2   12    1   12    0     109.062    110.422     -1.360      0.045      1.096
 CL1  C1 #9      CL3   12    1   12    0     109.287    110.422     -1.135      0.031      1.096
 CL1  C1 #9      C2    12    1    3    0     111.610    106.064      5.546      0.736      1.136
 CL2  C1 #9      CL3   12    1   12    0     110.149    110.422     -0.273      0.002      1.096
 CL2  C1 #9      C2    12    1    3    0     108.603    106.064      2.539      0.158      1.136
 CL3  C1 #9      C2    12    1    3    0     108.120    106.064      2.056      0.104      1.136
 O1   C2 #10     N1     6    3    9    0     125.260    119.478      5.782      0.897      1.275
 O1   C2 #10     C1     6    3    1    0     111.819    109.716      2.103      0.100      1.043
 N1   C2 #10     C1     9    3    1    0     122.898    119.788      3.110      0.203      0.978
 O1   C3 #11     C4     6    1    1    0     109.126    108.133      0.993      0.021      0.992
 O1   C3 #11     C6     6    1    1    0     104.423    108.133     -3.710      0.307      0.992
 O1   C3 #11     C7     6    1    1    0     108.006    108.133     -0.127      0.000      0.992
 C4   C3 #11     C6     1    1    1    0     110.059    109.608      0.451      0.004      0.851
 C4   C3 #11     C7     1    1    1    0     116.687    109.608      7.079      0.889      0.851
 C6   C3 #11     C7     1    1    1    0     107.824    109.608     -1.784      0.060      0.851
 S1   C4 #12     C3    18    1    1    0     109.221    109.315     -0.094      0.000      1.093
 S1   C4 #12     C5    18    1    1    0     110.485    109.315      1.170      0.033      1.093
 S1   C4 #12     H4    18    1    5    0     104.169    106.855     -2.686      0.107      0.663
 C3   C4 #12     C5     1    1    1    0     115.493    109.608      5.885      0.620      0.851
 C3   C4 #12     H4     1    1    5    0     108.739    110.549     -1.810      0.046      0.636
 C5   C4 #12     H4     1    1    5    0     108.106    110.549     -2.443      0.085      0.636
 C4   C5 #13     H51    1    1    5    0     111.527    110.549      0.978      0.013      0.636
 C4   C5 #13     H52    1    1    5    0     112.021    110.549      1.472      0.030      0.636
 C4   C5 #13     H53    1    1    5    0     110.542    110.549     -0.007      0.000      0.636
 H51  C5 #13     H52    5    1    5    0     108.299    108.836     -0.537      0.003      0.516
 H51  C5 #13     H53    5    1    5    0     107.217    108.836     -1.619      0.030      0.516
 H52  C5 #13     H53    5    1    5    0     107.008    108.836     -1.828      0.038      0.516
 C3   C6 #14     H61    1    1    5    0     110.881    110.549      0.332      0.002      0.636
 C3   C6 #14     H62    1    1    5    0     112.229    110.549      1.680      0.039      0.636
 C3   C6 #14     H63    1    1    5    0     110.839    110.549      0.290      0.001      0.636
 H61  C6 #14     H62    5    1    5    0     108.608    108.836     -0.228      0.001      0.516
 H61  C6 #14     H63    5    1    5    0     106.030    108.836     -2.806      0.091      0.516
 H62  C6 #14     H63    5    1    5    0     108.010    108.836     -0.826      0.008      0.516
 C3   C7 #15     H71    1    1    5    0     112.386    110.549      1.837      0.046      0.636
 C3   C7 #15     H72    1    1    5    0     110.309    110.549     -0.240      0.001      0.636
 C3   C7 #15     H73    1    1    5    0     112.165    110.549      1.616      0.036      0.636
 H71  C7 #15     H72    5    1    5    0     104.878    108.836     -3.958      0.182      0.516
 H71  C7 #15     H73    5    1    5    0     109.008    108.836      0.172      0.000      0.516
 H72  C7 #15     H73    5    1    5    0     107.743    108.836     -1.093      0.014      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.7379


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     120.010     -0.914     -0.002      0.002      0.404
 O3   S1 #1      O2    32   18   32    0     120.010     -0.914     -0.001      0.001      0.404
 O2   S1 #1      N1    32   18    9    0     108.538     -1.407     -0.002      0.002      0.300
 N1   S1 #1      O2     9   18   32    0     108.538     -1.407     -0.025      0.026      0.300
 O2   S1 #1      C4    32   18    1    0     108.308      1.242     -0.002     -0.002      0.390
 C4   S1 #1      O2     1   18   32    0     108.308      1.242      0.004     -0.001     -0.091
 O3   S1 #1      N1    32   18    9    0     107.866     -2.079     -0.001      0.001      0.300
 N1   S1 #1      O3     9   18   32    0     107.866     -2.079     -0.025      0.039      0.300
 O3   S1 #1      C4    32   18    1    0     106.648     -0.418     -0.001      0.000      0.390
 C4   S1 #1      O3     1   18   32    0     106.648     -0.418      0.004      0.000     -0.091
 N1   S1 #1      C4     9   18    1    0     104.397      4.932     -0.025     -0.092      0.300
 C4   S1 #1      N1     1   18    9    0     104.397      4.932      0.004      0.013      0.300
 C2   O1 #5      C3     3    6    1    0     122.028     13.973      0.006      0.057      0.252
 C3   O1 #5      C2     1    6    3    0     122.028     13.973      0.029     -0.153     -0.153
 S1   N1 #8      C2    18    9    3    0     124.066      9.323     -0.025     -0.288      0.500
 C2   N1 #8      S1     3    9   18    0     124.066      9.323     -0.003     -0.018      0.300
 CL1  C1 #9      CL2   12    1   12    0     109.062     -1.360      0.008     -0.014      0.508
 CL2  C1 #9      CL1   12    1   12    0     109.062     -1.360      0.013     -0.022      0.508
 CL1  C1 #9      CL3   12    1   12    0     109.287     -1.135      0.008     -0.012      0.508
 CL3  C1 #9      CL1   12    1   12    0     109.287     -1.135      0.012     -0.018      0.508
 CL1  C1 #9      C2    12    1    3    0     111.610      5.546      0.008      0.057      0.500
 C2   C1 #9      CL1    3    1   12    0     111.610      5.546      0.045      0.190      0.300
 CL2  C1 #9      CL3   12    1   12    0     110.149     -0.273      0.013     -0.004      0.508
 CL3  C1 #9      CL2   12    1   12    0     110.149     -0.273      0.012     -0.004      0.508
 CL2  C1 #9      C2    12    1    3    0     108.603      2.539      0.013      0.041      0.500
 C2   C1 #9      CL2    3    1   12    0     108.603      2.539      0.045      0.087      0.300
 CL3  C1 #9      C2    12    1    3    0     108.120      2.056      0.012      0.032      0.500
 C2   C1 #9      CL3    3    1   12    0     108.120      2.056      0.045      0.070      0.300
 O1   C2 #10     N1     6    3    9    0     125.260      5.782      0.006      0.028      0.300
 N1   C2 #10     O1     9    3    6    0     125.260      5.782     -0.003     -0.011      0.300
 O1   C2 #10     C1     6    3    1    0     111.819      2.103      0.006      0.025      0.732
 C1   C2 #10     O1     1    3    6    0     111.819      2.103      0.045      0.081      0.338
 N1   C2 #10     C1     9    3    1    0     122.898      3.110     -0.003     -0.006      0.300
 C1   C2 #10     N1     1    3    9    0     122.898      3.110      0.045      0.107      0.300
 O1   C3 #11     C4     6    1    1    0     109.126      0.993      0.029      0.030      0.417
 C4   C3 #11     O1     1    1    6    0     109.126      0.993      0.019      0.008      0.173
 O1   C3 #11     C6     6    1    1    0     104.423     -3.710      0.029     -0.111      0.417
 C6   C3 #11     O1     1    1    6    0     104.423     -3.710      0.032     -0.051      0.173
 O1   C3 #11     C7     6    1    1    0     108.006     -0.127      0.029     -0.004      0.417
 C7   C3 #11     O1     1    1    6    0     108.006     -0.127      0.027     -0.001      0.173
 C4   C3 #11     C6     1    1    1    0     110.059      0.451      0.019      0.004      0.206
 C6   C3 #11     C4     1    1    1    0     110.059      0.451      0.032      0.007      0.206
 C4   C3 #11     C7     1    1    1    0     116.687      7.079      0.019      0.068      0.206
 C7   C3 #11     C4     1    1    1    0     116.687      7.079      0.027      0.098      0.206
 C6   C3 #11     C7     1    1    1    0     107.824     -1.784      0.032     -0.029      0.206
 C7   C3 #11     C6     1    1    1    0     107.824     -1.784      0.027     -0.025      0.206
 S1   C4 #12     C3    18    1    1    0     109.221     -0.094      0.004      0.000      0.500
 C3   C4 #12     S1     1    1   18    0     109.221     -0.094      0.019     -0.001      0.300
 S1   C4 #12     C5    18    1    1    0     110.485      1.170      0.004      0.005      0.500
 C5   C4 #12     S1     1    1   18    0     110.485      1.170      0.019      0.017      0.300
 S1   C4 #12     H4    18    1    5    0     104.169     -2.686      0.004     -0.005      0.218
 H4   C4 #12     S1     5    1   18    0     104.169     -2.686      0.006     -0.005      0.121
 C3   C4 #12     C5     1    1    1    0     115.493      5.885      0.019      0.057      0.206
 C5   C4 #12     C3     1    1    1    0     115.493      5.885      0.019      0.057      0.206
 C3   C4 #12     H4     1    1    5    0     108.739     -1.810      0.019     -0.019      0.227
 H4   C4 #12     C3     5    1    1    0     108.739     -1.810      0.006     -0.002      0.070
 C5   C4 #12     H4     1    1    5    0     108.106     -2.443      0.019     -0.026      0.227
 H4   C4 #12     C5     5    1    1    0     108.106     -2.443      0.006     -0.003      0.070
 C4   C5 #13     H51    1    1    5    0     111.527      0.978      0.019      0.011      0.227
 H51  C5 #13     C4     5    1    1    0     111.527      0.978      0.001      0.000      0.070
 C4   C5 #13     H52    1    1    5    0     112.021      1.472      0.019      0.016      0.227
 H52  C5 #13     C4     5    1    1    0     112.021      1.472      0.001      0.000      0.070
 C4   C5 #13     H53    1    1    5    0     110.542     -0.007      0.019      0.000      0.227
 H53  C5 #13     C4     5    1    1    0     110.542     -0.007      0.003      0.000      0.070
 H51  C5 #13     H52    5    1    5    0     108.299     -0.537      0.001      0.000      0.115
 H52  C5 #13     H51    5    1    5    0     108.299     -0.537      0.001      0.000      0.115
 H51  C5 #13     H53    5    1    5    0     107.217     -1.619      0.001      0.000      0.115
 H53  C5 #13     H51    5    1    5    0     107.217     -1.619      0.003     -0.001      0.115
 H52  C5 #13     H53    5    1    5    0     107.008     -1.828      0.001     -0.001      0.115
 H53  C5 #13     H52    5    1    5    0     107.008     -1.828      0.003     -0.001      0.115
 C3   C6 #14     H61    1    1    5    0     110.881      0.332      0.032      0.006      0.227
 H61  C6 #14     C3     5    1    1    0     110.881      0.332      0.003      0.000      0.070
 C3   C6 #14     H62    1    1    5    0     112.229      1.680      0.032      0.030      0.227
 H62  C6 #14     C3     5    1    1    0     112.229      1.680      0.001      0.000      0.070
 C3   C6 #14     H63    1    1    5    0     110.839      0.290      0.032      0.005      0.227
 H63  C6 #14     C3     5    1    1    0     110.839      0.290      0.004      0.000      0.070
 H61  C6 #14     H62    5    1    5    0     108.608     -0.228      0.003      0.000      0.115
 H62  C6 #14     H61    5    1    5    0     108.608     -0.228      0.001      0.000      0.115
 H61  C6 #14     H63    5    1    5    0     106.030     -2.806      0.003     -0.003      0.115
 H63  C6 #14     H61    5    1    5    0     106.030     -2.806      0.004     -0.003      0.115
 H62  C6 #14     H63    5    1    5    0     108.010     -0.826      0.001      0.000      0.115
 H63  C6 #14     H62    5    1    5    0     108.010     -0.826      0.004     -0.001      0.115
 C3   C7 #15     H71    1    1    5    0     112.386      1.837      0.027      0.028      0.227
 H71  C7 #15     C3     5    1    1    0     112.386      1.837      0.000      0.000      0.070
 C3   C7 #15     H72    1    1    5    0     110.309     -0.240      0.027     -0.004      0.227
 H72  C7 #15     C3     5    1    1    0     110.309     -0.240      0.004      0.000      0.070
 C3   C7 #15     H73    1    1    5    0     112.165      1.616      0.027      0.025      0.227
 H73  C7 #15     C3     5    1    1    0     112.165      1.616      0.001      0.000      0.070
 H71  C7 #15     H72    5    1    5    0     104.878     -3.958      0.000      0.000      0.115
 H72  C7 #15     H71    5    1    5    0     104.878     -3.958      0.004     -0.005      0.115
 H71  C7 #15     H73    5    1    5    0     109.008      0.172      0.000      0.000      0.115
 H73  C7 #15     H71    5    1    5    0     109.008      0.172      0.001      0.000      0.115
 H72  C7 #15     H73    5    1    5    0     107.743     -1.093      0.004     -0.001      0.115
 H73  C7 #15     H72    5    1    5    0     107.743     -1.093      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3823


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   N1   C1 #9          6  3  9  1         1.585       0.007      0.130
 O1   C2   C1   N1 #8          6  3  1  9        -1.394       0.006      0.130
 N1   C2   C1   O1 #5          9  3  1  6         1.542       0.007      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0195


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #8      C2 #10     O1       18   9   3   6     0      -0.238     0.000   0.000  16.000   0.000
 S1   N1 #8      C2 #10     C1       18   9   3   1     0     177.873     0.022   0.000  16.000   0.000
 S1   C4 #12     C3 #11     O1       18   1   1   6     0     -57.058     0.002   0.000   0.000   0.300
 S1   C4 #12     C3 #11     C6       18   1   1   1     0    -171.092     0.016   0.000   0.000   0.300
 S1   C4 #12     C3 #11     C7       18   1   1   1     0      65.661     0.007   0.000   0.000   0.300
 S1   C4 #12     C5 #13     H51      18   1   1   5     0     174.258     0.007   0.000   0.000   0.300
 S1   C4 #12     C5 #13     H52      18   1   1   5     0     -64.167     0.004   0.000   0.000   0.300
 S1   C4 #12     C5 #13     H53      18   1   1   5     0      55.075     0.005   0.000   0.000   0.300
 CL1  C1 #9      C2 #10     O1       12   1   3   6     0    -177.152     0.003   0.000   0.400   0.300
 CL1  C1 #9      C2 #10     N1       12   1   3   9     0       4.508     0.298   0.000   0.400   0.300
 CL2  C1 #9      C2 #10     O1       12   1   3   6     0     -56.889     0.283   0.000   0.400   0.300
 CL2  C1 #9      C2 #10     N1       12   1   3   9     0     124.772     0.565   0.000   0.400   0.300
 CL3  C1 #9      C2 #10     O1       12   1   3   6     0      62.620     0.317   0.000   0.400   0.300
 CL3  C1 #9      C2 #10     N1       12   1   3   9     0    -115.719     0.621   0.000   0.400   0.300
 O1   C3 #11     C4 #12     C5        6   1   1   1     0     177.713     0.004  -0.688   1.757   0.477
 O1   C3 #11     C4 #12     H4        6   1   1   5     0      56.023     0.230  -0.654   1.072   0.279
 O1   C3 #11     C6 #14     H61       6   1   1   5     0     -64.401     0.407  -0.654   1.072   0.279
 O1   C3 #11     C6 #14     H62       6   1   1   5     0     173.941     0.017  -0.654   1.072   0.279
 O1   C3 #11     C6 #14     H63       6   1   1   5     0      53.080     0.171  -0.654   1.072   0.279
 O1   C3 #11     C7 #15     H71       6   1   1   5     0      55.814     0.226  -0.654   1.072   0.279
 O1   C3 #11     C7 #15     H72       6   1   1   5     0     -60.836     0.331  -0.654   1.072   0.279
 O1   C3 #11     C7 #15     H73       6   1   1   5     0     179.055     0.000  -0.654   1.072   0.279
 O2   S1 #1      N1 #8      C2       32  18   9   3     0     100.543     0.000   0.000   0.000   0.000
 O2   S1 #1      C4 #12     C3       32  18   1   1     0     -72.849     0.011   0.000   0.000   0.100
 O2   S1 #1      C4 #12     C5       32  18   1   1     0      55.237     0.002   0.000   0.000   0.100
 O2   S1 #1      C4 #12     H4       32  18   1   5     0     171.117     0.035   0.000   0.585   0.388
 O3   S1 #1      N1 #8      C2       32  18   9   3     0    -127.979     0.000   0.000   0.000   0.000
 O3   S1 #1      C4 #12     C3       32  18   1   1     0     156.700     0.033   0.000   0.000   0.100
 O3   S1 #1      C4 #12     C5       32  18   1   1     0     -75.214     0.015   0.000   0.000   0.100
 O3   S1 #1      C4 #12     H4       32  18   1   5     0      40.666     0.340   0.000   0.585   0.388
 N1   S1 #1      C4 #12     C3        9  18   1   1     0      42.661     0.019   0.000   0.000   0.100
 N1   S1 #1      C4 #12     C5        9  18   1   1     0     170.747     0.006   0.000   0.000   0.100
 N1   S1 #1      C4 #12     H4        9  18   1   5     0     -73.373     0.012   0.000   0.000   0.100
 N1   C2 #10     O1 #5      C3        9   3   6   1     0     -14.309     0.336   0.000   5.500   0.000
 C1   C2 #10     O1 #5      C3        1   3   6   1     0     167.398     0.284  -1.244   5.482   0.365
 C2   O1 #5      C3 #11     C4        3   6   1   1     0      45.192    -0.421  -0.547   0.000   0.320
 C2   O1 #5      C3 #11     C6        3   6   1   1     0     162.839     0.048  -0.547   0.000   0.320
 C2   O1 #5      C3 #11     C7        3   6   1   1     0     -82.583    -0.209  -0.547   0.000   0.320
 C2   N1 #8      S1 #1      C4        3   9  18   1     0     -14.806     0.000   0.000   0.000   0.000
 C3   C4 #12     C5 #13     H51       1   1   1   5     0     -61.166    -0.010   0.639  -0.630   0.264
 C3   C4 #12     C5 #13     H52       1   1   1   5     0      60.409     0.001   0.639  -0.630   0.264
 C3   C4 #12     C5 #13     H53       1   1   1   5     0     179.651     0.000   0.639  -0.630   0.264
 C4   C3 #11     C6 #14     H61       1   1   1   5     0      52.604     0.126   0.639  -0.630   0.264
 C4   C3 #11     C6 #14     H62       1   1   1   5     0     -69.054    -0.101   0.639  -0.630   0.264
 C4   C3 #11     C6 #14     H63       1   1   1   5     0     170.085     0.003   0.639  -0.630   0.264
 C4   C3 #11     C7 #15     H71       1   1   1   5     0     -67.484    -0.086   0.639  -0.630   0.264
 C4   C3 #11     C7 #15     H72       1   1   1   5     0     175.866     0.001   0.639  -0.630   0.264
 C4   C3 #11     C7 #15     H73       1   1   1   5     0      55.757     0.072   0.639  -0.630   0.264
 C5   C4 #12     C3 #11     C6        1   1   1   1     0      63.679     0.625   0.103   0.681   0.332
 C5   C4 #12     C3 #11     C7        1   1   1   1     0     -59.569     0.584   0.103   0.681   0.332
 C6   C3 #11     C4 #12     H4        1   1   1   5     0     -58.012     0.036   0.639  -0.630   0.264
 C6   C3 #11     C7 #15     H71       1   1   1   5     0     168.123     0.005   0.639  -0.630   0.264
 C6   C3 #11     C7 #15     H72       1   1   1   5     0      51.474     0.146   0.639  -0.630   0.264
 C6   C3 #11     C7 #15     H73       1   1   1   5     0     -68.636    -0.097   0.639  -0.630   0.264
 C7   C3 #11     C4 #12     H4        1   1   1   5     0     178.741     0.000   0.639  -0.630   0.264
 C7   C3 #11     C6 #14     H61       1   1   1   5     0    -179.106     0.000   0.639  -0.630   0.264
 C7   C3 #11     C6 #14     H62       1   1   1   5     0      59.235     0.018   0.639  -0.630   0.264
 C7   C3 #11     C6 #14     H63       1   1   1   5     0     -61.626    -0.016   0.639  -0.630   0.264
 H51  C5 #13     C4 #12     H4        5   1   1   5     0      60.863    -0.846   0.284  -1.386   0.314
 H52  C5 #13     C4 #12     H4        5   1   1   5     0    -177.562    -0.001   0.284  -1.386   0.314
 H53  C5 #13     C4 #12     H4        5   1   1   5     0     -58.320    -0.787   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.7184


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.285    14.823    45.673   -30.850   -36.791     1.683

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL1 #2     S1 #1       4.529   -0.196    0.062   -0.258  -29.085  4.044  0.272 
 CL2 #3     S1 #1       5.081   -0.107    0.013   -0.121  -25.953  4.044  0.272 
 CL3 #4     S1 #1       4.991   -0.119    0.017   -0.136  -26.418  4.044  0.272 
 O1 #5      S1 #1       2.978    1.141    2.450   -1.309  -48.903  3.807  0.133 
 O1 #5      CL1 #2      3.976   -0.127    0.092   -0.219    7.714  3.866  0.132 
 O1 #5      CL2 #3      2.992    1.326    2.713   -1.387   10.208  3.866  0.132 
 O1 #5      CL3 #4      3.043    1.027    2.274   -1.246   10.042  3.866  0.132 
 O2 #6      O1 #5       3.718   -0.073    0.048   -0.121   24.630  3.590  0.076 
 O3 #7      O1 #5       4.073   -0.052    0.015   -0.066   22.510  3.590  0.076 
 N1 #8      CL1 #2      2.951    2.264    4.082   -1.818   15.354  3.952  0.137 
 N1 #8      CL2 #3      3.741   -0.118    0.275   -0.393   12.154  3.952  0.137 
 N1 #8      CL3 #4      3.665   -0.095    0.354   -0.449   12.402  3.952  0.137 
 C1 #9      S1 #1       3.996   -0.134    0.123   -0.257   79.249  3.968  0.135 
 C2 #10     O2 #6       3.362    0.020    0.335   -0.315  -25.573  3.823  0.068 
 C2 #10     O3 #7       3.537   -0.045    0.181   -0.227  -24.328  3.823  0.068 
 C3 #11     CL2 #3      4.215   -0.125    0.073   -0.198   -6.322  4.017  0.136 
 C3 #11     CL3 #4      4.435   -0.104    0.037   -0.142   -6.012  4.017  0.136 
 C3 #11     O2 #6       3.205    0.130    0.545   -0.415  -13.928  3.795  0.069 
 C3 #11     O3 #7       3.865   -0.068    0.055   -0.123  -11.579  3.795  0.069 
 C3 #11     N1 #8       2.891    1.125    2.036   -0.911  -15.128  3.867  0.069 
 C3 #11     C1 #9       3.775   -0.063    0.116   -0.179   16.975  3.938  0.068 
 C4 #12     C1 #9       4.364   -0.051    0.018   -0.069    7.369  3.938  0.068 
 C4 #12     C2 #10      2.862    1.680    2.789   -1.109    4.850  3.961  0.068 
 C5 #13     O1 #5       3.820   -0.067    0.057   -0.125    0.000  3.771  0.068 
 C5 #13     O2 #6       3.056    0.366    0.929   -0.563    0.000  3.795  0.069 
 C5 #13     O3 #7       3.223    0.111    0.510   -0.400    0.000  3.795  0.069 
 C5 #13     N1 #8       4.021   -0.065    0.042   -0.107    0.000  3.867  0.069 
 C5 #13     C2 #10      4.349   -0.053    0.020   -0.073    0.000  3.961  0.068 
 C6 #14     S1 #1       4.082   -0.130    0.094   -0.224    0.000  3.968  0.135 
 C6 #14     N1 #8       4.293   -0.052    0.018   -0.070    0.000  3.867  0.069 
 C6 #14     C2 #10      3.655   -0.043    0.186   -0.229    0.000  3.961  0.068 
 C6 #14     C5 #13      3.095    0.540    1.187   -0.647    0.000  3.938  0.068 
 C7 #15     S1 #1       3.262    0.479    1.441   -0.962    0.000  3.968  0.135 
 C7 #15     CL2 #3      4.268   -0.121    0.062   -0.183    0.000  4.017  0.136 
 C7 #15     O2 #6       3.066    0.345    0.896   -0.552    0.000  3.795  0.069 
 C7 #15     N1 #8       3.493   -0.022    0.246   -0.269    0.000  3.867  0.069 
 C7 #15     C1 #9       4.339   -0.053    0.019   -0.072    0.000  3.938  0.068 
 C7 #15     C2 #10      3.164    0.413    0.995   -0.582    0.000  3.961  0.068 
 C7 #15     C5 #13      3.181    0.339    0.880   -0.542    0.000  3.938  0.068 
 H71 #16    S1 #1       2.972    0.225    0.631   -0.407    0.000  3.643  0.054 
 H71 #16    CL2 #3      3.968   -0.046    0.022   -0.068    0.000  3.713  0.053 
 H71 #16    O1 #5       2.665    0.202    0.499   -0.297    0.000  3.325  0.035 
 H71 #16    O2 #6       2.482    0.670    1.166   -0.496    0.000  3.368  0.034 
 H71 #16    N1 #8       3.053    0.014    0.163   -0.149    0.000  3.489  0.031 
 H71 #16    C2 #10      2.936    0.137    0.356   -0.219    0.000  3.633  0.027 
 H71 #16    C4 #12      2.963    0.097    0.295   -0.199    0.000  3.599  0.028 
 H71 #16    C5 #13      3.655   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H71 #16    C6 #14      3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H51 #17    S1 #1       3.697   -0.054    0.045   -0.098    0.000  3.643  0.054 
 H51 #17    C3 #11      2.875    0.171    0.412   -0.241    0.000  3.599  0.028 
 H51 #17    C6 #14      2.801    0.260    0.546   -0.285    0.000  3.599  0.028 
 H51 #17    C7 #15      3.557   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H61 #18    O1 #5       2.649    0.224    0.532   -0.308    0.000  3.325  0.035 
 H61 #18    C2 #10      3.844   -0.025    0.013   -0.038    0.000  3.633  0.027 
 H61 #18    C4 #12      2.710    0.415    0.767   -0.352    0.000  3.599  0.028 
 H61 #18    C5 #13      3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H61 #18    C7 #15      3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H61 #18    H51 #17     2.966   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H52 #19    S1 #1       2.978    0.216    0.617   -0.401    0.000  3.643  0.054 
 H52 #19    O2 #6       2.770    0.121    0.366   -0.245    0.000  3.368  0.034 
 H52 #19    C3 #11      2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H52 #19    C6 #14      3.526   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H52 #19    C7 #15      2.907    0.141    0.366   -0.225    0.000  3.599  0.028 
 H53 #20    S1 #1       2.878    0.399    0.900   -0.501    0.000  3.643  0.054 
 H53 #20    O2 #6       3.297   -0.034    0.045   -0.079    0.000  3.368  0.034 
 H53 #20    O3 #7       2.877    0.046    0.237   -0.192    0.000  3.368  0.034 
 H53 #20    C3 #11      3.518   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H62 #21    O1 #5       3.342   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H62 #21    C4 #12      2.860    0.186    0.436   -0.249    0.000  3.599  0.028 
 H62 #21    C5 #13      2.867    0.179    0.425   -0.245    0.000  3.599  0.028 
 H62 #21    C7 #15      2.742    0.353    0.680   -0.327    0.000  3.599  0.028 
 H62 #21    H51 #17     2.299    0.216    0.442   -0.227    0.000  2.970  0.022 
 H72 #22    CL2 #3      3.952   -0.046    0.023   -0.070    0.000  3.713  0.053 
 H72 #22    O1 #5       2.675    0.190    0.480   -0.290    0.000  3.325  0.035 
 H72 #22    C2 #10      3.568   -0.027    0.035   -0.062    0.000  3.633  0.027 
 H72 #22    C4 #12      3.533   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H72 #22    C6 #14      2.651    0.551    0.957   -0.406    0.000  3.599  0.028 
 H72 #22    H62 #21     2.964   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H63 #23    O1 #5       2.556    0.391    0.780   -0.388    0.000  3.325  0.035 
 H63 #23    C2 #10      3.915   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H63 #23    C4 #12      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H63 #23    C7 #15      2.742    0.353    0.679   -0.327    0.000  3.599  0.028 
 H63 #23    H72 #22     2.448    0.073    0.224   -0.151    0.000  2.970  0.022 
 H73 #24    S1 #1       3.665   -0.054    0.050   -0.104    0.000  3.643  0.054 
 H73 #24    O1 #5       3.382   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H73 #24    O2 #6       3.242   -0.033    0.056   -0.088    0.000  3.368  0.034 
 H73 #24    C4 #12      2.875    0.171    0.412   -0.241    0.000  3.599  0.028 
 H73 #24    C5 #13      2.882    0.164    0.401   -0.237    0.000  3.599  0.028 
 H73 #24    C6 #14      2.818    0.236    0.510   -0.274    0.000  3.599  0.028 
 H73 #24    H52 #19     2.323    0.185    0.398   -0.212    0.000  2.970  0.022 
 H73 #24    H62 #21     2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H4 #25     O1 #5       2.627    0.258    0.584   -0.325    0.000  3.325  0.035 
 H4 #25     O2 #6       3.489   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H4 #25     O3 #7       2.621    0.319    0.669   -0.350    0.000  3.368  0.034 
 H4 #25     N1 #8       2.926    0.070    0.266   -0.196    0.000  3.489  0.031 
 H4 #25     C2 #10      3.026    0.074    0.254   -0.180    0.000  3.633  0.027 
 H4 #25     C6 #14      2.716    0.402    0.749   -0.347    0.000  3.599  0.028 
 H4 #25     C7 #15      3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H4 #25     H51 #17     2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H4 #25     H61 #18     2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H4 #25     H52 #19     3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4 #25     H53 #20     2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIKWID

 RING  1 HAS   4 SUBRINGS
 SUBRING  1 has  0 PI electrons
      PI PAIR ON SP2-N          14
      PI PAIR ON SP2-N          13
 SUBRING  2 has  4 PI electrons
      PI PAIR ON SP2-N          14
      PI PAIR ON SP2-N          15
       PI PAIR ON O OR S          16
 SUBRING  3 has  6 PI electrons
 SUBRING  4 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    C10 #10       1    C11 #11       1    C12 #12       1
 N1 #13        8    N2 #14        8    N3 #15        8    O1 #16        6
 O2 #17        6    H12 #18       5    H22 #19       5    H13 #20       5
 H23 #21       5    H14 #22       5    H24 #23       5    H15 #24       5
 H25 #25       5    H6 #26        5    H7 #27        5    H18 #28       5
 H28 #29       5    H19 #30       5    H29 #31       5    H110 #32      5
 H210 #33      5    H111 #34      5    H211 #35      5    H1 #36       23
 H3 #37       23    H2 #38       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     C10 #10     CR     C11 #11     CR     C12 #12     CR  
 N1 #13      NR     N2 #14      NR     N3 #15      NR     O1 #16      OR  
 O2 #17      -O-    H12 #18     HC     H22 #19     HC     H13 #20     HC  
 H23 #21     HC     H14 #22     HC     H24 #23     HC     H15 #24     HC  
 H25 #25     HC     H6 #26      HC     H7 #27      HC     H18 #28     HC  
 H28 #29     HC     H19 #30     HC     H29 #31     HC     H110 #32    HC  
 H210 #33    HC     H111 #34    HC     H211 #35    HC     H1 #36      HNR 
 H3 #37      HNR    H2 #38      HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.550    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.270    C7 #7      0.270    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.540
 N1 #13    -0.900    N2 #14    -0.640    N3 #15    -0.730    O1 #16    -0.180
 O2 #17    -0.300    H12 #18    0.000    H22 #19    0.000    H13 #20    0.000
 H23 #21    0.000    H14 #22    0.000    H24 #23    0.000    H15 #24    0.000
 H25 #25    0.000    H6 #26     0.000    H7 #27     0.000    H18 #28    0.000
 H28 #29    0.000    H19 #30    0.000    H29 #31    0.000    H110 #32   0.000
 H210 #33   0.000    H111 #34   0.000    H211 #35   0.000    H1 #36     0.360
 H3 #37     0.360    H2 #38     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    O1 #16     0.000
 O2 #17     0.000    H12 #18    0.000    H22 #19    0.000    H13 #20    0.000
 H23 #21    0.000    H14 #22    0.000    H24 #23    0.000    H15 #24    0.000
 H25 #25    0.000    H6 #26     0.000    H7 #27     0.000    H18 #28    0.000
 H28 #29    0.000    H19 #30    0.000    H29 #31    0.000    H110 #32   0.000
 H210 #33   0.000    H111 #34   0.000    H211 #35   0.000    H1 #36     0.000
 H3 #37     0.000    H2 #38     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    145.34404
 
 Bond Stretching          7.95642
 Angle Bending           10.79425
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.07559
 Bond Torsion
     Rotatable Bonds     -1.35120
     Ring Bonds         -20.59882
     Total Torsion      -21.95002
 Nonbonded
     vdW Repulsion       76.27784
     vdW Attraction     -46.49155
     Net vdW             29.78629
 Electrostatic          118.83268
 
     RMS gradient =  2.01E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.536    1.508    0.028     0.229     4.258
 C1 #1      C6 #6          1    1     0      1.578    1.508    0.070     1.306     4.258
 C1 #1      N2 #14         1    8     0      1.486    1.451    0.035     0.427     5.084
 C1 #1      O1 #16         1    6     0      1.445    1.418    0.027     0.243     5.047
 C2 #2      C3 #3          1    1     0      1.528    1.508    0.020     0.118     4.258
 C2 #2      H12 #18        1    5     0      1.098    1.093    0.005     0.007     4.766
 C2 #2      H22 #19        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #3      C4 #4          1    1     0      1.523    1.508    0.015     0.067     4.258
 C3 #3      H13 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #3      H23 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #4      C5 #5          1    1     0      1.525    1.508    0.017     0.081     4.258
 C4 #4      H14 #22        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #4      H24 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      C6 #6          1    1     0      1.538    1.508    0.030     0.254     4.258
 C5 #5      H15 #24        1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #5      H25 #25        1    5     0      1.098    1.093    0.005     0.009     4.766
 C6 #6      N1 #13         1    8     0      1.493    1.451    0.042     0.602     5.084
 C6 #6      H6 #26         1    5     0      1.099    1.093    0.006     0.012     4.766
 C7 #7      C8 #8          1    1     0      1.539    1.508    0.031     0.274     4.258
 C7 #7      C12 #12        1    1     0      1.592    1.508    0.084     1.849     4.258
 C7 #7      N1 #13         1    8     0      1.494    1.451    0.043     0.617     5.084
 C7 #7      H7 #27         1    5     0      1.100    1.093    0.007     0.015     4.766
 C8 #8      C9 #9          1    1     0      1.525    1.508    0.017     0.088     4.258
 C8 #8      H18 #28        1    5     0      1.098    1.093    0.005     0.008     4.766
 C8 #8      H28 #29        1    5     0      1.097    1.093    0.004     0.007     4.766
 C9 #9      C10 #10        1    1     0      1.524    1.508    0.016     0.072     4.258
 C9 #9      H19 #30        1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #9      H29 #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #10    C11 #11        1    1     0      1.528    1.508    0.020     0.115     4.258
 C10 #10    H110 #32       1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #10    H210 #33       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #11    C12 #12        1    1     0      1.541    1.508    0.033     0.320     4.258
 C11 #11    H111 #34       1    5     0      1.098    1.093    0.005     0.010     4.766
 C11 #11    H211 #35       1    5     0      1.097    1.093    0.004     0.007     4.766
 C12 #12    N2 #14         1    8     0      1.482    1.451    0.031     0.338     5.084
 C12 #12    N3 #15         1    8     0      1.483    1.451    0.032     0.344     5.084
 N1 #13     H1 #36         8   23     0      1.027    1.019    0.008     0.027     6.490
 N2 #14     O2 #17         8    6     0      1.466    1.450    0.016     0.086     5.059
 N3 #15     O1 #16         8    6     0      1.483    1.450    0.033     0.368     5.059
 N3 #15     H3 #37         8   23     0      1.021    1.019    0.002     0.002     6.490
 O2 #17     H2 #38         6   21     0      0.976    0.972    0.004     0.011     7.794

      TOTAL BOND STRAIN ENERGY =     7.9564


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     1    1    1    0     111.040    109.608      1.432      0.038      0.851
 C2   C1 #1      N2     1    1    8    0     112.817    108.290      4.527      0.338      0.777
 C2   C1 #1      O1     1    1    6    0     110.400    108.133      2.267      0.110      0.992
 C6   C1 #1      N2     1    1    8    0     108.803    108.290      0.513      0.004      0.777
 C6   C1 #1      O1     1    1    6    0     106.851    108.133     -1.282      0.036      0.992
 N2   C1 #1      O1     8    1    6    0     106.663    112.223     -5.560      0.939      1.333
 C1   C2 #2      C3     1    1    1    0     112.556    109.608      2.948      0.159      0.851
 C1   C2 #2      H12    1    1    5    0     109.831    110.549     -0.718      0.007      0.636
 C1   C2 #2      H22    1    1    5    0     110.570    110.549      0.021      0.000      0.636
 C3   C2 #2      H12    1    1    5    0     108.924    110.549     -1.625      0.037      0.636
 C3   C2 #2      H22    1    1    5    0     107.368    110.549     -3.181      0.144      0.636
 H12  C2 #2      H22    5    1    5    0     107.427    108.836     -1.409      0.023      0.516
 C2   C3 #3      C4     1    1    1    0     111.588    109.608      1.980      0.072      0.851
 C2   C3 #3      H13    1    1    5    0     109.759    110.549     -0.790      0.009      0.636
 C2   C3 #3      H23    1    1    5    0     109.417    110.549     -1.132      0.018      0.636
 C4   C3 #3      H13    1    1    5    0     109.655    110.549     -0.894      0.011      0.636
 C4   C3 #3      H23    1    1    5    0     109.502    110.549     -1.047      0.015      0.636
 H13  C3 #3      H23    5    1    5    0     106.801    108.836     -2.035      0.048      0.516
 C3   C4 #4      C5     1    1    1    0     111.354    109.608      1.746      0.056      0.851
 C3   C4 #4      H14    1    1    5    0     109.674    110.549     -0.875      0.011      0.636
 C3   C4 #4      H24    1    1    5    0     109.573    110.549     -0.976      0.013      0.636
 C5   C4 #4      H14    1    1    5    0     109.618    110.549     -0.931      0.012      0.636
 C5   C4 #4      H24    1    1    5    0     109.565    110.549     -0.984      0.014      0.636
 H14  C4 #4      H24    5    1    5    0     106.955    108.836     -1.881      0.041      0.516
 C4   C5 #5      C6     1    1    1    0     111.750    109.608      2.142      0.084      0.851
 C4   C5 #5      H15    1    1    5    0     109.035    110.549     -1.514      0.032      0.636
 C4   C5 #5      H25    1    1    5    0     108.850    110.549     -1.699      0.041      0.636
 C6   C5 #5      H15    1    1    5    0     109.935    110.549     -0.614      0.005      0.636
 C6   C5 #5      H25    1    1    5    0     110.466    110.549     -0.083      0.000      0.636
 H15  C5 #5      H25    5    1    5    0     106.659    108.836     -2.177      0.054      0.516
 C1   C6 #6      C5     1    1    1    0     111.666    109.608      2.058      0.078      0.851
 C1   C6 #6      N1     1    1    8    0     112.999    108.290      4.709      0.365      0.777
 C1   C6 #6      H6     1    1    5    0     108.691    110.549     -1.858      0.049      0.636
 C5   C6 #6      N1     1    1    8    0     107.337    108.290     -0.953      0.016      0.777
 C5   C6 #6      H6     1    1    5    0     108.011    110.549     -2.538      0.091      0.636
 N1   C6 #6      H6     8    1    5    0     107.961    110.297     -2.336      0.079      0.653
 C8   C7 #7      C12    1    1    1    0     111.538    109.608      1.930      0.069      0.851
 C8   C7 #7      N1     1    1    8    0     107.610    108.290     -0.680      0.008      0.777
 C8   C7 #7      H7     1    1    5    0     107.876    110.549     -2.673      0.101      0.636
 C12  C7 #7      N1     1    1    8    0     114.049    108.290      5.759      0.542      0.777
 C12  C7 #7      H7     1    1    5    0     108.280    110.549     -2.269      0.073      0.636
 N1   C7 #7      H7     8    1    5    0     107.242    110.297     -3.055      0.136      0.653
 C7   C8 #8      C9     1    1    1    0     111.858    109.608      2.250      0.093      0.851
 C7   C8 #8      H18    1    1    5    0     110.474    110.549     -0.075      0.000      0.636
 C7   C8 #8      H28    1    1    5    0     109.912    110.549     -0.637      0.006      0.636
 C9   C8 #8      H18    1    1    5    0     108.949    110.549     -1.600      0.036      0.636
 C9   C8 #8      H28    1    1    5    0     108.879    110.549     -1.670      0.039      0.636
 H18  C8 #8      H28    5    1    5    0     106.614    108.836     -2.222      0.057      0.516
 C8   C9 #9      C10    1    1    1    0     111.734    109.608      2.126      0.083      0.851
 C8   C9 #9      H19    1    1    5    0     109.444    110.549     -1.105      0.017      0.636
 C8   C9 #9      H29    1    1    5    0     109.578    110.549     -0.971      0.013      0.636
 C10  C9 #9      H19    1    1    5    0     109.512    110.549     -1.037      0.015      0.636
 C10  C9 #9      H29    1    1    5    0     109.583    110.549     -0.966      0.013      0.636
 H19  C9 #9      H29    5    1    5    0     106.868    108.836     -1.968      0.044      0.516
 C9   C10 #10    C11    1    1    1    0     111.473    109.608      1.865      0.064      0.851
 C9   C10 #10    H110   1    1    5    0     109.744    110.549     -0.805      0.009      0.636
 C9   C10 #10    H210   1    1    5    0     109.384    110.549     -1.165      0.019      0.636
 C11  C10 #10    H110   1    1    5    0     109.997    110.549     -0.552      0.004      0.636
 C11  C10 #10    H210   1    1    5    0     109.388    110.549     -1.161      0.019      0.636
 H110 C10 #10    H210   5    1    5    0     106.736    108.836     -2.100      0.051      0.516
 C10  C11 #11    C12    1    1    1    0     112.836    109.608      3.228      0.190      0.851
 C10  C11 #11    H111   1    1    5    0     108.701    110.549     -1.848      0.048      0.636
 C10  C11 #11    H211   1    1    5    0     108.395    110.549     -2.154      0.066      0.636
 C12  C11 #11    H111   1    1    5    0     109.368    110.549     -1.181      0.020      0.636
 C12  C11 #11    H211   1    1    5    0     111.107    110.549      0.558      0.004      0.636
 H111 C11 #11    H211   5    1    5    0     106.191    108.836     -2.645      0.081      0.516
 C7   C12 #12    C11    1    1    1    0     109.393    109.608     -0.215      0.001      0.851
 C7   C12 #12    N2     1    1    8    0     107.608    108.290     -0.682      0.008      0.777
 C7   C12 #12    N3     1    1    8    0     110.879    108.290      2.589      0.112      0.777
 C11  C12 #12    N2     1    1    8    0     112.621    108.290      4.331      0.310      0.777
 C11  C12 #12    N3     1    1    8    0     111.970    108.290      3.680      0.225      0.777
 N2   C12 #12    N3     8    1    8    0     104.214    110.856     -6.642      1.218      1.203
 C6   N1 #13     C7     1    8    1    0     108.980    107.018      1.962      0.091      1.090
 C6   N1 #13     H1     1    8   23    0     105.601    109.062     -3.461      0.205      0.763
 C7   N1 #13     H1     1    8   23    0     104.602    109.062     -4.460      0.343      0.763
 C1   N2 #14     C12    1    8    1    0      98.139    107.018     -8.879      2.001      1.090
 C1   N2 #14     O2     1    8    6    0     107.339    102.829      4.510      0.560      1.297
 C12  N2 #14     O2     1    8    6    0     107.008    102.829      4.179      0.482      1.297
 C12  N3 #15     O1     1    8    6    0     103.756    102.829      0.927      0.024      1.297
 C12  N3 #15     H3     1    8   23    0     106.326    109.062     -2.736      0.128      0.763
 O1   N3 #15     H3     6    8   23    0      99.036    100.510     -1.474      0.041      0.861
 C1   O1 #16     N3     1    6    8    0     106.040    105.422      0.618      0.014      1.629
 N2   O2 #17     H2     8    6   21    0     101.253     99.409      1.844      0.061      0.832

     TOTAL ANGLE STRAIN ENERGY =    10.7943


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     1    1    1    0     111.040      1.432      0.028      0.021      0.206
 C6   C1 #1      C2     1    1    1    0     111.040      1.432      0.070      0.052      0.206
 C2   C1 #1      N2     1    1    8    0     112.817      4.527      0.028      0.043      0.136
 N2   C1 #1      C2     8    1    1    0     112.817      4.527      0.035      0.114      0.282
 C2   C1 #1      O1     1    1    6    0     110.400      2.267      0.028      0.028      0.173
 O1   C1 #1      C2     6    1    1    0     110.400      2.267      0.027      0.063      0.417
 C6   C1 #1      N2     1    1    8    0     108.803      0.513      0.070      0.012      0.136
 N2   C1 #1      C6     8    1    1    0     108.803      0.513      0.035      0.013      0.282
 C6   C1 #1      O1     1    1    6    0     106.851     -1.282      0.070     -0.039      0.173
 O1   C1 #1      C6     6    1    1    0     106.851     -1.282      0.027     -0.036      0.417
 N2   C1 #1      O1     8    1    6    0     106.663     -5.560      0.035     -0.148      0.300
 O1   C1 #1      N2     6    1    8    0     106.663     -5.560      0.027     -0.111      0.300
 C1   C2 #2      C3     1    1    1    0     112.556      2.948      0.028      0.043      0.206
 C3   C2 #2      C1     1    1    1    0     112.556      2.948      0.020      0.031      0.206
 C1   C2 #2      H12    1    1    5    0     109.831     -0.718      0.028     -0.012      0.227
 H12  C2 #2      C1     5    1    1    0     109.831     -0.718      0.005     -0.001      0.070
 C1   C2 #2      H22    1    1    5    0     110.570      0.021      0.028      0.000      0.227
 H22  C2 #2      C1     5    1    1    0     110.570      0.021      0.004      0.000      0.070
 C3   C2 #2      H12    1    1    5    0     108.924     -1.625      0.020     -0.019      0.227
 H12  C2 #2      C3     5    1    1    0     108.924     -1.625      0.005     -0.001      0.070
 C3   C2 #2      H22    1    1    5    0     107.368     -3.181      0.020     -0.036      0.227
 H22  C2 #2      C3     5    1    1    0     107.368     -3.181      0.004     -0.002      0.070
 H12  C2 #2      H22    5    1    5    0     107.427     -1.409      0.005     -0.002      0.115
 H22  C2 #2      H12    5    1    5    0     107.427     -1.409      0.004     -0.002      0.115
 C2   C3 #3      C4     1    1    1    0     111.588      1.980      0.020      0.021      0.206
 C4   C3 #3      C2     1    1    1    0     111.588      1.980      0.015      0.015      0.206
 C2   C3 #3      H13    1    1    5    0     109.759     -0.790      0.020     -0.009      0.227
 H13  C3 #3      C2     5    1    1    0     109.759     -0.790      0.004     -0.001      0.070
 C2   C3 #3      H23    1    1    5    0     109.417     -1.132      0.020     -0.013      0.227
 H23  C3 #3      C2     5    1    1    0     109.417     -1.132      0.003     -0.001      0.070
 C4   C3 #3      H13    1    1    5    0     109.655     -0.894      0.015     -0.008      0.227
 H13  C3 #3      C4     5    1    1    0     109.655     -0.894      0.004     -0.001      0.070
 C4   C3 #3      H23    1    1    5    0     109.502     -1.047      0.015     -0.009      0.227
 H23  C3 #3      C4     5    1    1    0     109.502     -1.047      0.003     -0.001      0.070
 H13  C3 #3      H23    5    1    5    0     106.801     -2.035      0.004     -0.002      0.115
 H23  C3 #3      H13    5    1    5    0     106.801     -2.035      0.003     -0.002      0.115
 C3   C4 #4      C5     1    1    1    0     111.354      1.746      0.015      0.014      0.206
 C5   C4 #4      C3     1    1    1    0     111.354      1.746      0.017      0.015      0.206
 C3   C4 #4      H14    1    1    5    0     109.674     -0.875      0.015     -0.007      0.227
 H14  C4 #4      C3     5    1    1    0     109.674     -0.875      0.004     -0.001      0.070
 C3   C4 #4      H24    1    1    5    0     109.573     -0.976      0.015     -0.008      0.227
 H24  C4 #4      C3     5    1    1    0     109.573     -0.976      0.003     -0.001      0.070
 C5   C4 #4      H14    1    1    5    0     109.618     -0.931      0.017     -0.009      0.227
 H14  C4 #4      C5     5    1    1    0     109.618     -0.931      0.004     -0.001      0.070
 C5   C4 #4      H24    1    1    5    0     109.565     -0.984      0.017     -0.009      0.227
 H24  C4 #4      C5     5    1    1    0     109.565     -0.984      0.003     -0.001      0.070
 H14  C4 #4      H24    5    1    5    0     106.955     -1.881      0.004     -0.002      0.115
 H24  C4 #4      H14    5    1    5    0     106.955     -1.881      0.003     -0.002      0.115
 C4   C5 #5      C6     1    1    1    0     111.750      2.142      0.017      0.018      0.206
 C6   C5 #5      C4     1    1    1    0     111.750      2.142      0.030      0.033      0.206
 C4   C5 #5      H15    1    1    5    0     109.035     -1.514      0.017     -0.014      0.227
 H15  C5 #5      C4     5    1    1    0     109.035     -1.514      0.004     -0.001      0.070
 C4   C5 #5      H25    1    1    5    0     108.850     -1.699      0.017     -0.016      0.227
 H25  C5 #5      C4     5    1    1    0     108.850     -1.699      0.005     -0.002      0.070
 C6   C5 #5      H15    1    1    5    0     109.935     -0.614      0.030     -0.010      0.227
 H15  C5 #5      C6     5    1    1    0     109.935     -0.614      0.004      0.000      0.070
 C6   C5 #5      H25    1    1    5    0     110.466     -0.083      0.030     -0.001      0.227
 H25  C5 #5      C6     5    1    1    0     110.466     -0.083      0.005      0.000      0.070
 H15  C5 #5      H25    5    1    5    0     106.659     -2.177      0.004     -0.003      0.115
 H25  C5 #5      H15    5    1    5    0     106.659     -2.177      0.005     -0.003      0.115
 C1   C6 #6      C5     1    1    1    0     111.666      2.058      0.070      0.074      0.206
 C5   C6 #6      C1     1    1    1    0     111.666      2.058      0.030      0.032      0.206
 C1   C6 #6      N1     1    1    8    0     112.999      4.709      0.070      0.113      0.136
 N1   C6 #6      C1     8    1    1    0     112.999      4.709      0.042      0.141      0.282
 C1   C6 #6      H6     1    1    5    0     108.691     -1.858      0.070     -0.074      0.227
 H6   C6 #6      C1     5    1    1    0     108.691     -1.858      0.006     -0.002      0.070
 C5   C6 #6      N1     1    1    8    0     107.337     -0.953      0.030     -0.010      0.136
 N1   C6 #6      C5     8    1    1    0     107.337     -0.953      0.042     -0.029      0.282
 C5   C6 #6      H6     1    1    5    0     108.011     -2.538      0.030     -0.043      0.227
 H6   C6 #6      C5     5    1    1    0     108.011     -2.538      0.006     -0.003      0.070
 N1   C6 #6      H6     8    1    5    0     107.961     -2.336      0.042     -0.089      0.358
 H6   C6 #6      N1     5    1    8    0     107.961     -2.336      0.006     -0.001      0.027
 C8   C7 #7      C12    1    1    1    0     111.538      1.930      0.031      0.031      0.206
 C12  C7 #7      C8     1    1    1    0     111.538      1.930      0.084      0.084      0.206
 C8   C7 #7      N1     1    1    8    0     107.610     -0.680      0.031     -0.007      0.136
 N1   C7 #7      C8     8    1    1    0     107.610     -0.680      0.043     -0.021      0.282
 C8   C7 #7      H7     1    1    5    0     107.876     -2.673      0.031     -0.047      0.227
 H7   C7 #7      C8     5    1    1    0     107.876     -2.673      0.007     -0.003      0.070
 C12  C7 #7      N1     1    1    8    0     114.049      5.759      0.084      0.166      0.136
 N1   C7 #7      C12    8    1    1    0     114.049      5.759      0.043      0.175      0.282
 C12  C7 #7      H7     1    1    5    0     108.280     -2.269      0.084     -0.109      0.227
 H7   C7 #7      C12    5    1    1    0     108.280     -2.269      0.007     -0.003      0.070
 N1   C7 #7      H7     8    1    5    0     107.242     -3.055      0.043     -0.118      0.358
 H7   C7 #7      N1     5    1    8    0     107.242     -3.055      0.007     -0.001      0.027
 C7   C8 #8      C9     1    1    1    0     111.858      2.250      0.031      0.036      0.206
 C9   C8 #8      C7     1    1    1    0     111.858      2.250      0.017      0.020      0.206
 C7   C8 #8      H18    1    1    5    0     110.474     -0.075      0.031     -0.001      0.227
 H18  C8 #8      C7     5    1    1    0     110.474     -0.075      0.005      0.000      0.070
 C7   C8 #8      H28    1    1    5    0     109.912     -0.637      0.031     -0.011      0.227
 H28  C8 #8      C7     5    1    1    0     109.912     -0.637      0.004      0.000      0.070
 C9   C8 #8      H18    1    1    5    0     108.949     -1.600      0.017     -0.016      0.227
 H18  C8 #8      C9     5    1    1    0     108.949     -1.600      0.005     -0.001      0.070
 C9   C8 #8      H28    1    1    5    0     108.879     -1.670      0.017     -0.016      0.227
 H28  C8 #8      C9     5    1    1    0     108.879     -1.670      0.004     -0.001      0.070
 H18  C8 #8      H28    5    1    5    0     106.614     -2.222      0.005     -0.003      0.115
 H28  C8 #8      H18    5    1    5    0     106.614     -2.222      0.004     -0.003      0.115
 C8   C9 #9      C10    1    1    1    0     111.734      2.126      0.017      0.019      0.206
 C10  C9 #9      C8     1    1    1    0     111.734      2.126      0.016      0.017      0.206
 C8   C9 #9      H19    1    1    5    0     109.444     -1.105      0.017     -0.011      0.227
 H19  C9 #9      C8     5    1    1    0     109.444     -1.105      0.004     -0.001      0.070
 C8   C9 #9      H29    1    1    5    0     109.578     -0.971      0.017     -0.010      0.227
 H29  C9 #9      C8     5    1    1    0     109.578     -0.971      0.003      0.000      0.070
 C10  C9 #9      H19    1    1    5    0     109.512     -1.037      0.016     -0.009      0.227
 H19  C9 #9      C10    5    1    1    0     109.512     -1.037      0.004     -0.001      0.070
 C10  C9 #9      H29    1    1    5    0     109.583     -0.966      0.016     -0.009      0.227
 H29  C9 #9      C10    5    1    1    0     109.583     -0.966      0.003      0.000      0.070
 H19  C9 #9      H29    5    1    5    0     106.868     -1.968      0.004     -0.002      0.115
 H29  C9 #9      H19    5    1    5    0     106.868     -1.968      0.003     -0.002      0.115
 C9   C10 #10    C11    1    1    1    0     111.473      1.865      0.016      0.015      0.206
 C11  C10 #10    C9     1    1    1    0     111.473      1.865      0.020      0.019      0.206
 C9   C10 #10    H110   1    1    5    0     109.744     -0.805      0.016     -0.007      0.227
 H110 C10 #10    C9     5    1    1    0     109.744     -0.805      0.004     -0.001      0.070
 C9   C10 #10    H210   1    1    5    0     109.384     -1.165      0.016     -0.010      0.227
 H210 C10 #10    C9     5    1    1    0     109.384     -1.165      0.003     -0.001      0.070
 C11  C10 #10    H110   1    1    5    0     109.997     -0.552      0.020     -0.006      0.227
 H110 C10 #10    C11    5    1    1    0     109.997     -0.552      0.004      0.000      0.070
 C11  C10 #10    H210   1    1    5    0     109.388     -1.161      0.020     -0.013      0.227
 H210 C10 #10    C11    5    1    1    0     109.388     -1.161      0.003     -0.001      0.070
 H110 C10 #10    H210   5    1    5    0     106.736     -2.100      0.004     -0.002      0.115
 H210 C10 #10    H110   5    1    5    0     106.736     -2.100      0.003     -0.002      0.115
 C10  C11 #11    C12    1    1    1    0     112.836      3.228      0.020      0.033      0.206
 C12  C11 #11    C10    1    1    1    0     112.836      3.228      0.033      0.056      0.206
 C10  C11 #11    H111   1    1    5    0     108.701     -1.848      0.020     -0.021      0.227
 H111 C11 #11    C10    5    1    1    0     108.701     -1.848      0.005     -0.002      0.070
 C10  C11 #11    H211   1    1    5    0     108.395     -2.154      0.020     -0.024      0.227
 H211 C11 #11    C10    5    1    1    0     108.395     -2.154      0.004     -0.002      0.070
 C12  C11 #11    H111   1    1    5    0     109.368     -1.181      0.033     -0.023      0.227
 H111 C11 #11    C12    5    1    1    0     109.368     -1.181      0.005     -0.001      0.070
 C12  C11 #11    H211   1    1    5    0     111.107      0.558      0.033      0.011      0.227
 H211 C11 #11    C12    5    1    1    0     111.107      0.558      0.004      0.000      0.070
 H111 C11 #11    H211   5    1    5    0     106.191     -2.645      0.005     -0.004      0.115
 H211 C11 #11    H111   5    1    5    0     106.191     -2.645      0.004     -0.003      0.115
 C7   C12 #12    C11    1    1    1    0     109.393     -0.215      0.084     -0.009      0.206
 C11  C12 #12    C7     1    1    1    0     109.393     -0.215      0.033     -0.004      0.206
 C7   C12 #12    N2     1    1    8    0     107.608     -0.682      0.084     -0.020      0.136
 N2   C12 #12    C7     8    1    1    0     107.608     -0.682      0.031     -0.015      0.282
 C7   C12 #12    N3     1    1    8    0     110.879      2.589      0.084      0.075      0.136
 N3   C12 #12    C7     8    1    1    0     110.879      2.589      0.032      0.058      0.282
 C11  C12 #12    N2     1    1    8    0     112.621      4.331      0.033      0.049      0.136
 N2   C12 #12    C11    8    1    1    0     112.621      4.331      0.031      0.096      0.282
 C11  C12 #12    N3     1    1    8    0     111.970      3.680      0.033      0.042      0.136
 N3   C12 #12    C11    8    1    1    0     111.970      3.680      0.032      0.082      0.282
 N2   C12 #12    N3     8    1    8    0     104.214     -6.642      0.031     -0.157      0.300
 N3   C12 #12    N2     8    1    8    0     104.214     -6.642      0.032     -0.158      0.300
 C6   N1 #13     C7     1    8    1    0     108.980      1.962      0.042      0.065      0.312
 C7   N1 #13     C6     1    8    1    0     108.980      1.962      0.043      0.066      0.312
 C6   N1 #13     H1     1    8   23    0     105.601     -3.461      0.042     -0.114      0.309
 H1   N1 #13     C6    23    8    1    0     105.601     -3.461      0.008     -0.009      0.135
 C7   N1 #13     H1     1    8   23    0     104.602     -4.460      0.043     -0.148      0.309
 H1   N1 #13     C7    23    8    1    0     104.602     -4.460      0.008     -0.012      0.135
 C1   N2 #14     C12    1    8    1    0      98.139     -8.879      0.035     -0.246      0.312
 C12  N2 #14     C1     1    8    1    0      98.139     -8.879      0.031     -0.218      0.312
 C1   N2 #14     O2     1    8    6    0     107.339      4.510      0.035      0.085      0.212
 O2   N2 #14     C1     6    8    1    0     107.339      4.510      0.016      0.063      0.354
 C12  N2 #14     O2     1    8    6    0     107.008      4.179      0.031      0.070      0.212
 O2   N2 #14     C12    6    8    1    0     107.008      4.179      0.016      0.058      0.354
 C12  N3 #15     O1     1    8    6    0     103.756      0.927      0.032      0.016      0.212
 O1   N3 #15     C12    6    8    1    0     103.756      0.927      0.033      0.027      0.354
 C12  N3 #15     H3     1    8   23    0     106.326     -2.736      0.032     -0.067      0.309
 H3   N3 #15     C12   23    8    1    0     106.326     -2.736      0.002     -0.002      0.135
 O1   N3 #15     H3     6    8   23    0      99.036     -1.474      0.033     -0.051      0.418
 H3   N3 #15     O1    23    8    6    0      99.036     -1.474      0.002      0.000      0.020
 C1   O1 #16     N3     1    6    8    0     106.040      0.618      0.027      0.012      0.300
 N3   O1 #16     C1     8    6    1    0     106.040      0.618      0.033      0.015      0.300
 N2   O2 #17     H2     8    6   21    0     101.253      1.844      0.016      0.022      0.304
 H2   O2 #17     N2    21    6    8    0     101.253      1.844      0.004      0.001      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0756


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C6   N1   C7   H1 #36         1  8  1 23        63.344       0.000      0.000
 C6   N1   H1   C7 #7          1  8 23  1       -61.337       0.000      0.000
 C7   N1   H1   C6 #6          1  8 23  1        60.848       0.000      0.000
 C1   N2   C12  O2 #17         1  8  1  6       -63.212       0.000      0.000
 C1   N2   O2   C12 #12        1  8  6  1        67.782       0.000      0.000
 C12  N2   O2   C1 #1          1  8  6  1       -67.534       0.000      0.000
 C12  N3   O1   H3 #37         1  8  6 23       -68.683       0.000      0.000
 C12  N3   H3   O1 #16         1  8 23  6        70.542       0.000      0.000
 O1   N3   H3   C12 #12        6  8 23  1       -66.382       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1   1   1   1     0      55.233     0.546   0.103   0.681   0.332
 C1   C2 #2      C3 #3      H13       1   1   1   5     0     -66.536    -0.076   0.639  -0.630   0.264
 C1   C2 #2      C3 #3      H23       1   1   1   5     0     176.575     0.000   0.639  -0.630   0.264
 C1   C6 #6      C5 #5      C4        1   1   1   1     0     -53.516     0.532   0.103   0.681   0.332
 C1   C6 #6      C5 #5      H15       1   1   1   5     0    -174.730     0.001   0.639  -0.630   0.264
 C1   C6 #6      C5 #5      H25       1   1   1   5     0      67.828    -0.089   0.639  -0.630   0.264
 C1   C6 #6      N1 #13     C7        1   1   8   1     0      43.713     0.044  -0.439   0.786   0.272
 C1   C6 #6      N1 #13     H1        1   1   8  23     0     -68.177    -0.003  -0.428   0.323   0.280
 C1   N2 #14     C12 #12    C7        1   8   1   1     0     -72.804     0.462  -0.439   0.786   0.272
 C1   N2 #14     C12 #12    C11       1   8   1   1     0     166.556     0.069  -0.439   0.786   0.272
 C1   N2 #14     C12 #12    N3        1   8   1   8     5      44.978     0.044   0.000   0.000   0.297
 C1   N2 #14     O2 #17     H2        1   8   6  21     0     128.390    -0.670   0.261  -0.330  -0.542
 C1   O1 #16     N3 #15     C12       1   6   8   1     5       7.565     0.263   0.000   0.000   0.274
 C1   O1 #16     N3 #15     H3        1   6   8  23     0    -101.824    -1.091   0.900  -1.100  -0.500
 C2   C1 #1      C6 #6      C5        1   1   1   1     0      51.026     0.513   0.103   0.681   0.332
 C2   C1 #1      C6 #6      N1        1   1   1   8     0     172.154     0.037  -1.420  -0.092   1.101
 C2   C1 #1      C6 #6      H6        1   1   1   5     0     -68.028    -0.091   0.639  -0.630   0.264
 C2   C1 #1      N2 #14     C12       1   1   8   1     0    -162.057     0.120  -0.439   0.786   0.272
 C2   C1 #1      N2 #14     O2        1   1   8   6     0     -51.313    -0.211  -0.608   0.339   1.496
 C2   C1 #1      O1 #16     N3        1   1   6   8     0     144.078     0.131   0.000   0.000   0.200
 C2   C3 #3      C4 #4      C5        1   1   1   1     0     -56.763     0.559   0.103   0.681   0.332
 C2   C3 #3      C4 #4      H14       1   1   1   5     0      64.746    -0.055   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      H24       1   1   1   5     0    -178.137     0.000   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      C6        1   1   1   1     0     -51.927     0.520   0.103   0.681   0.332
 C3   C2 #2      C1 #1      N2        1   1   1   8     0    -174.372     0.019  -1.420  -0.092   1.101
 C3   C2 #2      C1 #1      O1        1   1   1   6     0      66.396     1.007  -0.688   1.757   0.477
 C3   C4 #4      C5 #5      C6        1   1   1   1     0      56.399     0.555   0.103   0.681   0.332
 C3   C4 #4      C5 #5      H15       1   1   1   5     0     178.133     0.000   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      H25       1   1   1   5     0     -65.876    -0.068   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H12       1   1   1   5     0     -66.822    -0.079   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H22       1   1   1   5     0     177.140     0.000   0.639  -0.630   0.264
 C4   C5 #5      C6 #6      N1        1   1   1   8     0    -177.881     0.003  -1.420  -0.092   1.101
 C4   C5 #5      C6 #6      H6        1   1   1   5     0      65.940    -0.069   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H13       1   1   1   5     0      65.066    -0.059   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H23       1   1   1   5     0    -178.056     0.000   0.639  -0.630   0.264
 C5   C6 #6      C1 #1      N2        1   1   1   8     0     175.768     0.011  -1.420  -0.092   1.101
 C5   C6 #6      C1 #1      O1        1   1   1   6     0     -69.422     1.103  -0.688   1.757   0.477
 C5   C6 #6      N1 #13     C7        1   1   8   1     0     167.264     0.062  -0.439   0.786   0.272
 C5   C6 #6      N1 #13     H1        1   1   8  23     0      55.374    -0.113  -0.428   0.323   0.280
 C6   C1 #1      C2 #2      H12       1   1   1   5     0      69.614    -0.106   0.639  -0.630   0.264
 C6   C1 #1      C2 #2      H22       1   1   1   5     0    -172.001     0.002   0.639  -0.630   0.264
 C6   C1 #1      N2 #14     C12       1   1   8   1     0      74.253     0.485  -0.439   0.786   0.272
 C6   C1 #1      N2 #14     O2        1   1   8   6     0    -175.003     0.027  -0.608   0.339   1.496
 C6   C1 #1      O1 #16     N3        1   1   6   8     0     -95.066     0.126   0.000   0.000   0.200
 C6   C5 #5      C4 #4      H14       1   1   1   5     0     -65.142    -0.060   0.639  -0.630   0.264
 C6   C5 #5      C4 #4      H24       1   1   1   5     0     177.778     0.000   0.639  -0.630   0.264
 C6   N1 #13     C7 #7      C8        1   8   1   1     0    -168.153     0.054  -0.439   0.786   0.272
 C6   N1 #13     C7 #7      C12       1   8   1   1     0     -43.861     0.045  -0.439   0.786   0.272
 C6   N1 #13     C7 #7      H7        1   8   1   5     0      76.016    -0.025   0.393  -0.385   0.562
 C7   C8 #8      C9 #9      C10       1   1   1   1     0     -55.502     0.548   0.103   0.681   0.332
 C7   C8 #8      C9 #9      H19       1   1   1   5     0      65.966    -0.069   0.639  -0.630   0.264
 C7   C8 #8      C9 #9      H29       1   1   1   5     0    -177.152     0.000   0.639  -0.630   0.264
 C7   C12 #12    C11 #11    C10       1   1   1   1     0      53.945     0.535   0.103   0.681   0.332
 C7   C12 #12    C11 #11    H111      1   1   1   5     0     -67.173    -0.083   0.639  -0.630   0.264
 C7   C12 #12    C11 #11    H211      1   1   1   5     0     175.922     0.001   0.639  -0.630   0.264
 C7   C12 #12    N2 #14     O2        1   1   8   6     0     176.184     0.016  -0.608   0.339   1.496
 C7   C12 #12    N3 #15     O1        1   1   8   6     0      81.918     0.426  -0.608   0.339   1.496
 C7   C12 #12    N3 #15     H3        1   1   8  23     0    -174.184     0.009  -0.428   0.323   0.280
 C7   N1 #13     C6 #6      H6        1   8   1   5     0     -76.523    -0.023   0.393  -0.385   0.562
 C8   C7 #7      C12 #12    C11       1   1   1   1     0     -52.787     0.526   0.103   0.681   0.332
 C8   C7 #7      C12 #12    N2        1   1   1   8     0    -175.439     0.013  -1.420  -0.092   1.101
 C8   C7 #7      C12 #12    N3        1   1   1   8     0      71.185    -0.930  -1.420  -0.092   1.101
 C8   C7 #7      N1 #13     H1        1   1   8  23     0     -55.603    -0.111  -0.428   0.323   0.280
 C8   C9 #9      C10 #10    C11       1   1   1   1     0      55.727     0.550   0.103   0.681   0.332
 C8   C9 #9      C10 #10    H110      1   1   1   5     0     -66.388    -0.074   0.639  -0.630   0.264
 C8   C9 #9      C10 #10    H210      1   1   1   5     0     176.829     0.000   0.639  -0.630   0.264
 C9   C8 #8      C7 #7      C12       1   1   1   1     0      54.238     0.538   0.103   0.681   0.332
 C9   C8 #8      C7 #7      N1        1   1   1   8     0    -179.965     0.000  -1.420  -0.092   1.101
 C9   C8 #8      C7 #7      H7        1   1   1   5     0     -64.553    -0.053   0.639  -0.630   0.264
 C9   C10 #10    C11 #11    C12       1   1   1   1     0     -56.207     0.554   0.103   0.681   0.332
 C9   C10 #10    C11 #11    H111      1   1   1   5     0      65.290    -0.062   0.639  -0.630   0.264
 C9   C10 #10    C11 #11    H211      1   1   1   5     0    -179.698     0.000   0.639  -0.630   0.264
 C10  C9 #9      C8 #8      H18       1   1   1   5     0      66.923    -0.080   0.639  -0.630   0.264
 C10  C9 #9      C8 #8      H28       1   1   1   5     0    -177.171     0.000   0.639  -0.630   0.264
 C10  C11 #11    C12 #12    N2        1   1   1   8     0     173.556     0.025  -1.420  -0.092   1.101
 C10  C11 #11    C12 #12    N3        1   1   1   8     0     -69.384    -0.975  -1.420  -0.092   1.101
 C11  C10 #10    C9 #9      H19       1   1   1   5     0     -65.702    -0.067   0.639  -0.630   0.264
 C11  C10 #10    C9 #9      H29       1   1   1   5     0     177.374     0.000   0.639  -0.630   0.264
 C11  C12 #12    C7 #7      N1        1   1   1   8     0    -174.947     0.016  -1.420  -0.092   1.101
 C11  C12 #12    C7 #7      H7        1   1   1   5     0      65.762    -0.067   0.639  -0.630   0.264
 C11  C12 #12    N2 #14     O2        1   1   8   6     0      55.544    -0.225  -0.608   0.339   1.496
 C11  C12 #12    N3 #15     O1        1   1   8   6     0    -155.595     0.563  -0.608   0.339   1.496
 C11  C12 #12    N3 #15     H3        1   1   8  23     0     -51.697    -0.135  -0.428   0.323   0.280
 C12  C7 #7      C8 #8      H18       1   1   1   5     0     -67.312    -0.084   0.639  -0.630   0.264
 C12  C7 #7      C8 #8      H28       1   1   1   5     0     175.310     0.001   0.639  -0.630   0.264
 C12  C7 #7      N1 #13     H1        1   1   8  23     0      68.690     0.003  -0.428   0.323   0.280
 C12  C11 #11    C10 #10    H110      1   1   1   5     0      65.763    -0.067   0.639  -0.630   0.264
 C12  C11 #11    C10 #10    H210      1   1   1   5     0    -177.305     0.000   0.639  -0.630   0.264
 C12  N2 #14     C1 #1      O1        1   8   1   6     5     -40.680     0.070   0.000   0.000   0.297
 C12  N2 #14     O2 #17     H2        1   8   6  21     0    -127.097    -0.682   0.261  -0.330  -0.542
 N1   C6 #6      C1 #1      N2        8   1   1   8     0     -63.104     1.429   1.055   0.834   0.000
 N1   C6 #6      C1 #1      O1        8   1   1   6     0      51.707     0.014   0.000   0.000   0.300
 N1   C6 #6      C5 #5      H15       8   1   1   5     0      60.906    -1.496  -0.744  -1.235   0.337
 N1   C6 #6      C5 #5      H25       8   1   1   5     0     -56.536    -1.434  -0.744  -1.235   0.337
 N1   C7 #7      C8 #8      H18       8   1   1   5     0      58.485    -1.463  -0.744  -1.235   0.337
 N1   C7 #7      C8 #8      H28       8   1   1   5     0     -58.893    -1.469  -0.744  -1.235   0.337
 N1   C7 #7      C12 #12    N2        8   1   1   8     0      62.401     1.427   1.055   0.834   0.000
 N1   C7 #7      C12 #12    N3        8   1   1   8     0     -50.975     1.363   1.055   0.834   0.000
 N2   C1 #1      C2 #2      H12       8   1   1   5     0     -52.830    -1.369  -0.744  -1.235   0.337
 N2   C1 #1      C2 #2      H22       8   1   1   5     0      65.554    -1.542  -0.744  -1.235   0.337
 N2   C1 #1      C6 #6      H6        8   1   1   5     0      56.714    -1.437  -0.744  -1.235   0.337
 N2   C1 #1      O1 #16     N3        8   1   6   8     5      21.178     0.263   0.000  -0.200   0.400
 N2   C12 #12    C7 #7      H7        8   1   1   5     0     -56.889    -1.439  -0.744  -1.235   0.337
 N2   C12 #12    C11 #11    H111      8   1   1   5     0      52.438    -1.362  -0.744  -1.235   0.337
 N2   C12 #12    C11 #11    H211      8   1   1   5     0     -64.467    -1.533  -0.744  -1.235   0.337
 N2   C12 #12    N3 #15     O1        8   1   8   6     5     -33.587     0.121   0.000   0.000   0.297
 N2   C12 #12    N3 #15     H3        8   1   8  23     0      70.310    -0.230   0.000  -0.300   0.500
 N3   C12 #12    C7 #7      H7        8   1   1   5     0    -170.266    -0.019  -0.744  -1.235   0.337
 N3   C12 #12    C11 #11    H111      8   1   1   5     0     169.498    -0.022  -0.744  -1.235   0.337
 N3   C12 #12    C11 #11    H211      8   1   1   5     0      52.593    -1.365  -0.744  -1.235   0.337
 N3   C12 #12    N2 #14     O2        8   1   8   6     0     -66.034    -0.238   0.000  -0.300   0.500
 O1   C1 #1      C2 #2      H12       6   1   1   5     0    -172.063     0.029  -0.654   1.072   0.279
 O1   C1 #1      C2 #2      H22       6   1   1   5     0     -53.678     0.183  -0.654   1.072   0.279
 O1   C1 #1      C6 #6      H6        6   1   1   5     0     171.525     0.033  -0.654   1.072   0.279
 O1   C1 #1      N2 #14     O2        6   1   8   6     0      70.064    -0.231   0.000  -0.300   0.500
 H12  C2 #2      C3 #3      H13       5   1   1   5     0     171.409    -0.014   0.284  -1.386   0.314
 H12  C2 #2      C3 #3      H23       5   1   1   5     0      54.520    -0.688   0.284  -1.386   0.314
 H22  C2 #2      C3 #3      H13       5   1   1   5     0      55.371    -0.711   0.284  -1.386   0.314
 H22  C2 #2      C3 #3      H23       5   1   1   5     0     -61.518    -0.861   0.284  -1.386   0.314
 H13  C3 #3      C4 #4      H14       5   1   1   5     0    -173.425    -0.008   0.284  -1.386   0.314
 H13  C3 #3      C4 #4      H24       5   1   1   5     0     -56.308    -0.736   0.284  -1.386   0.314
 H23  C3 #3      C4 #4      H14       5   1   1   5     0     -56.547    -0.742   0.284  -1.386   0.314
 H23  C3 #3      C4 #4      H24       5   1   1   5     0      60.570    -0.840   0.284  -1.386   0.314
 H14  C4 #4      C5 #5      H15       5   1   1   5     0      56.592    -0.743   0.284  -1.386   0.314
 H14  C4 #4      C5 #5      H25       5   1   1   5     0     172.583    -0.010   0.284  -1.386   0.314
 H24  C4 #4      C5 #5      H15       5   1   1   5     0     -60.489    -0.838   0.284  -1.386   0.314
 H24  C4 #4      C5 #5      H25       5   1   1   5     0      55.503    -0.715   0.284  -1.386   0.314
 H15  C5 #5      C6 #6      H6        5   1   1   5     0     -55.274    -0.709   0.284  -1.386   0.314
 H25  C5 #5      C6 #6      H6        5   1   1   5     0    -172.716    -0.010   0.284  -1.386   0.314
 H6   C6 #6      N1 #13     H1        5   1   8  23     0     171.587     0.007  -0.152  -0.440   0.357
 H7   C7 #7      C8 #8      H18       5   1   1   5     0     173.897    -0.007   0.284  -1.386   0.314
 H7   C7 #7      C8 #8      H28       5   1   1   5     0      56.519    -0.741   0.284  -1.386   0.314
 H7   C7 #7      N1 #13     H1        5   1   8  23     0    -171.434     0.007  -0.152  -0.440   0.357
 H18  C8 #8      C9 #9      H19       5   1   1   5     0    -171.608    -0.013   0.284  -1.386   0.314
 H18  C8 #8      C9 #9      H29       5   1   1   5     0     -54.727    -0.694   0.284  -1.386   0.314
 H28  C8 #8      C9 #9      H19       5   1   1   5     0     -55.702    -0.720   0.284  -1.386   0.314
 H28  C8 #8      C9 #9      H29       5   1   1   5     0      61.179    -0.853   0.284  -1.386   0.314
 H19  C9 #9      C10 #10    H110      5   1   1   5     0     172.182    -0.011   0.284  -1.386   0.314
 H19  C9 #9      C10 #10    H210      5   1   1   5     0      55.399    -0.712   0.284  -1.386   0.314
 H29  C9 #9      C10 #10    H110      5   1   1   5     0      55.259    -0.708   0.284  -1.386   0.314
 H29  C9 #9      C10 #10    H210      5   1   1   5     0     -61.524    -0.861   0.284  -1.386   0.314
 H110 C10 #10    C11 #11    H111      5   1   1   5     0    -172.741    -0.010   0.284  -1.386   0.314
 H110 C10 #10    C11 #11    H211      5   1   1   5     0     -57.729    -0.772   0.284  -1.386   0.314
 H210 C10 #10    C11 #11    H111      5   1   1   5     0     -55.809    -0.723   0.284  -1.386   0.314
 H210 C10 #10    C11 #11    H211      5   1   1   5     0      59.203    -0.808   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -21.9500


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   147.268    29.786    76.278   -46.492   118.833    -1.351

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.983    0.925    1.745   -0.820    0.000  3.938  0.068 
 C5 #5      C2 #2       2.966    1.000    1.850   -0.851    0.000  3.938  0.068 
 C6 #6      C3 #3       2.971    0.976    1.817   -0.841    0.000  3.938  0.068 
 C7 #7      C1 #1       2.807    1.964    3.174   -1.210   12.947  3.938  0.068 
 C7 #7      C2 #2       4.299   -0.055    0.022   -0.076    0.000  3.938  0.068 
 C7 #7      C5 #5       3.760   -0.062    0.122   -0.183    0.000  3.938  0.068 
 C8 #8      C1 #1       4.178   -0.060    0.032   -0.092    0.000  3.938  0.068 
 C8 #8      C6 #6       3.765   -0.062    0.120   -0.182    0.000  3.938  0.068 
 C10 #10    C7 #7       2.973    0.965    1.802   -0.836    0.000  3.938  0.068 
 C11 #11    C1 #1       3.672   -0.051    0.163   -0.214    0.000  3.938  0.068 
 C11 #11    C6 #6       4.316   -0.054    0.021   -0.074    0.000  3.938  0.068 
 C11 #11    C8 #8       2.961    1.019    1.877   -0.858    0.000  3.938  0.068 
 C12 #12    C2 #2       3.656   -0.048    0.173   -0.220    0.000  3.938  0.068 
 C12 #12    C5 #5       4.201   -0.059    0.029   -0.089    0.000  3.938  0.068 
 C12 #12    C6 #6       2.838    1.726    2.851   -1.126   12.572  3.938  0.068 
 C12 #12    C9 #9       2.998    0.861    1.654   -0.793    0.000  3.938  0.068 
 N1 #13     C2 #2       3.900   -0.069    0.092   -0.161    0.000  3.984  0.070 
 N1 #13     C3 #3       4.321   -0.058    0.024   -0.082    0.000  3.984  0.070 
 N1 #13     C4 #4       3.816   -0.064    0.121   -0.185    0.000  3.984  0.070 
 N1 #13     C9 #9       3.822   -0.065    0.118   -0.183    0.000  3.984  0.070 
 N1 #13     C10 #10     4.344   -0.056    0.023   -0.079    0.000  3.984  0.070 
 N1 #13     C11 #11     3.910   -0.069    0.089   -0.158    0.000  3.984  0.070 
 N2 #14     C3 #3       3.873   -0.068    0.100   -0.168    0.000  3.984  0.070 
 N2 #14     C4 #4       4.328   -0.057    0.024   -0.081    0.000  3.984  0.070 
 N2 #14     C5 #5       3.863   -0.067    0.103   -0.171    0.000  3.984  0.070 
 N2 #14     C8 #8       3.856   -0.067    0.106   -0.173    0.000  3.984  0.070 
 N2 #14     C9 #9       4.329   -0.057    0.024   -0.081    0.000  3.984  0.070 
 N2 #14     C10 #10     3.873   -0.068    0.100   -0.168    0.000  3.984  0.070 
 N2 #14     N1 #13      3.015    1.154    2.095   -0.941   46.801  4.028  0.072 
 N3 #15     C2 #2       3.625   -0.031    0.228   -0.259    0.000  3.984  0.070 
 N3 #15     C3 #3       4.467   -0.050    0.016   -0.066    0.000  3.984  0.070 
 N3 #15     C5 #5       4.122   -0.067    0.045   -0.112    0.000  3.984  0.070 
 N3 #15     C6 #6       3.168    0.460    1.078   -0.618  -15.255  3.984  0.070 
 N3 #15     C8 #8       3.147    0.514    1.159   -0.645    0.000  3.984  0.070 
 N3 #15     C9 #9       3.724   -0.053    0.164   -0.217    0.000  3.984  0.070 
 N3 #15     C10 #10     3.121    0.585    1.266   -0.680    0.000  3.984  0.070 
 N3 #15     N1 #13      2.975    1.370    2.396   -1.026   54.092  4.028  0.072 
 O1 #16     C3 #3       3.031    0.371    0.931   -0.560    0.000  3.771  0.068 
 O1 #16     C4 #4       3.612   -0.063    0.117   -0.180    0.000  3.771  0.068 
 O1 #16     C5 #5       3.023    0.388    0.958   -0.570    0.000  3.771  0.068 
 O1 #16     C7 #7       3.076    0.283    0.794   -0.511   -3.873  3.771  0.068 
 O1 #16     C8 #8       4.045   -0.058    0.027   -0.086    0.000  3.771  0.068 
 O1 #16     C11 #11     3.699   -0.067    0.087   -0.154    0.000  3.771  0.068 
 O1 #16     N1 #13      2.847    1.193    2.127   -0.934   13.929  3.827  0.069 
 O2 #17     C2 #2       2.798    1.213    2.150   -0.937    0.000  3.771  0.068 
 O2 #17     C3 #3       4.258   -0.047    0.014   -0.061    0.000  3.771  0.068 
 O2 #17     C6 #6       3.777   -0.068    0.067   -0.134   -5.271  3.771  0.068 
 O2 #17     C7 #7       3.773   -0.068    0.067   -0.135   -5.276  3.771  0.068 
 O2 #17     C10 #10     4.280   -0.046    0.013   -0.059    0.000  3.771  0.068 
 O2 #17     C11 #11     2.829    1.055    1.928   -0.874    0.000  3.771  0.068 
 O2 #17     N1 #13      4.381   -0.045    0.012   -0.057   20.235  3.827  0.069 
 O2 #17     N3 #15      2.751    1.805    2.965   -1.161   19.471  3.827  0.069 
 O2 #17     O1 #16      2.831    0.497    1.169   -0.672    4.668  3.558  0.076 
 H12 #18    C4 #4       2.811    0.246    0.525   -0.279    0.000  3.599  0.028 
 H12 #18    C5 #5       3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H12 #18    C6 #6       2.881    0.165    0.403   -0.238    0.000  3.599  0.028 
 H12 #18    N2 #14      2.722    0.494    0.876   -0.382    0.000  3.667  0.028 
 H12 #18    O1 #16      3.389   -0.035    0.028   -0.062    0.000  3.325  0.035 
 H12 #18    O2 #17      3.049   -0.020    0.105   -0.124    0.000  3.325  0.035 
 H22 #19    C4 #4       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H22 #19    C6 #6       3.523   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H22 #19    N2 #14      2.830    0.292    0.589   -0.298    0.000  3.667  0.028 
 H22 #19    N3 #15      3.721   -0.027    0.023   -0.050    0.000  3.667  0.028 
 H22 #19    O1 #16      2.669    0.198    0.492   -0.294    0.000  3.325  0.035 
 H22 #19    O2 #17      2.517    0.486    0.915   -0.429    0.000  3.325  0.035 
 H13 #20    C1 #1       2.846    0.202    0.459   -0.257    0.000  3.599  0.028 
 H13 #20    C5 #5       2.799    0.263    0.549   -0.287    0.000  3.599  0.028 
 H13 #20    C6 #6       3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H13 #20    O1 #16      2.769    0.095    0.327   -0.232    0.000  3.325  0.035 
 H13 #20    H12 #18     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H13 #20    H22 #19     2.427    0.087    0.247   -0.160    0.000  2.970  0.022 
 H23 #21    C1 #1       3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H23 #21    C5 #5       3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H23 #21    H12 #18     2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H23 #21    H22 #19     2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H14 #22    C1 #1       3.380   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H14 #22    C2 #2       2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H14 #22    C6 #6       2.816    0.239    0.515   -0.275    0.000  3.599  0.028 
 H14 #22    H12 #18     2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H14 #22    H13 #20     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H14 #22    H23 #21     2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H24 #23    C2 #2       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H24 #23    C6 #6       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H24 #23    H13 #20     2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H24 #23    H23 #21     2.485    0.052    0.189   -0.137    0.000  2.970  0.022 
 H15 #24    C1 #1       3.528   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H15 #24    C3 #3       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H15 #24    N1 #13      2.687    0.580    0.994   -0.414    0.000  3.667  0.028 
 H15 #24    H14 #22     2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H15 #24    H24 #23     2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H25 #25    C1 #1       2.888    0.158    0.392   -0.234    0.000  3.599  0.028 
 H25 #25    C2 #2       3.387   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H25 #25    C3 #3       2.795    0.269    0.558   -0.289    0.000  3.599  0.028 
 H25 #25    N1 #13      2.660    0.656    1.098   -0.442    0.000  3.667  0.028 
 H25 #25    N3 #15      3.881   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H25 #25    O1 #16      2.775    0.090    0.318   -0.229    0.000  3.325  0.035 
 H25 #25    H13 #20     2.630    0.002    0.098   -0.095    0.000  2.970  0.022 
 H25 #25    H14 #22     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H25 #25    H24 #23     2.445    0.075    0.227   -0.153    0.000  2.970  0.022 
 H6 #26     C2 #2       2.860    0.187    0.436   -0.249    0.000  3.599  0.028 
 H6 #26     C3 #3       3.387   -0.023    0.060   -0.084    0.000  3.599  0.028 
 H6 #26     C4 #4       2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H6 #26     C7 #7       2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H6 #26     C12 #12     3.312   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H6 #26     N2 #14      2.694    0.561    0.968   -0.407    0.000  3.667  0.028 
 H6 #26     O1 #16      3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H6 #26     H12 #18     2.740   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H6 #26     H14 #22     2.639    0.001    0.094   -0.093    0.000  2.970  0.022 
 H6 #26     H15 #24     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H6 #26     H25 #25     3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #27     C1 #1       3.274   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H7 #27     C6 #6       2.774    0.300    0.603   -0.304    0.000  3.599  0.028 
 H7 #27     C9 #9       2.793    0.271    0.562   -0.291    0.000  3.599  0.028 
 H7 #27     C10 #10     3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H7 #27     C11 #11     2.821    0.234    0.506   -0.273    0.000  3.599  0.028 
 H7 #27     N2 #14      2.677    0.607    1.031   -0.424    0.000  3.667  0.028 
 H7 #27     N3 #15      3.455   -0.023    0.059   -0.082    0.000  3.667  0.028 
 H7 #27     H6 #26      2.684   -0.007    0.076   -0.084    0.000  2.970  0.022 
 H18 #28    C10 #10     2.813    0.244    0.521   -0.278    0.000  3.599  0.028 
 H18 #28    C11 #11     3.393   -0.023    0.059   -0.083    0.000  3.599  0.028 
 H18 #28    C12 #12     2.892    0.154    0.386   -0.232    0.000  3.599  0.028 
 H18 #28    N1 #13      2.682    0.593    1.012   -0.419    0.000  3.667  0.028 
 H18 #28    N3 #15      2.896    0.205    0.462   -0.257    0.000  3.667  0.028 
 H18 #28    H7 #27      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H28 #29    C10 #10     3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H28 #29    C12 #12     3.541   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H28 #29    N1 #13      2.677    0.608    1.032   -0.425    0.000  3.667  0.028 
 H28 #29    H7 #27      2.456    0.068    0.216   -0.148    0.000  2.970  0.022 
 H19 #30    C7 #7       2.824    0.229    0.500   -0.271    0.000  3.599  0.028 
 H19 #30    C11 #11     2.807    0.252    0.533   -0.281    0.000  3.599  0.028 
 H19 #30    C12 #12     3.411   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H19 #30    H7 #27      2.632    0.002    0.096   -0.095    0.000  2.970  0.022 
 H19 #30    H18 #28     3.053   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H19 #30    H28 #29     2.445    0.074    0.227   -0.153    0.000  2.970  0.022 
 H29 #31    C7 #7       3.483   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H29 #31    C11 #11     3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H29 #31    H18 #28     2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H29 #31    H28 #29     2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H110 #32   C7 #7       3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H110 #32   C8 #8       2.819    0.236    0.509   -0.274    0.000  3.599  0.028 
 H110 #32   C12 #12     2.852    0.196    0.450   -0.254    0.000  3.599  0.028 
 H110 #32   N3 #15      2.855    0.255    0.536   -0.281    0.000  3.667  0.028 
 H110 #32   H18 #28     2.665   -0.004    0.083   -0.087    0.000  2.970  0.022 
 H110 #32   H19 #30     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H110 #32   H29 #31     2.456    0.068    0.216   -0.148    0.000  2.970  0.022 
 H210 #33   C8 #8       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H210 #33   C12 #12     3.496   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H210 #33   H19 #30     2.450    0.071    0.222   -0.151    0.000  2.970  0.022 
 H210 #33   H29 #31     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H111 #34   C7 #7       2.837    0.213    0.476   -0.263    0.000  3.599  0.028 
 H111 #34   C8 #8       3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H111 #34   C9 #9       2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H111 #34   N2 #14      2.711    0.520    0.912   -0.392    0.000  3.667  0.028 
 H111 #34   N3 #15      3.438   -0.022    0.063   -0.084    0.000  3.667  0.028 
 H111 #34   O2 #17      3.101   -0.026    0.085   -0.111    0.000  3.325  0.035 
 H111 #34   H7 #27      2.657   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H111 #34   H19 #30     2.631    0.002    0.097   -0.095    0.000  2.970  0.022 
 H111 #34   H110 #32    3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H111 #34   H210 #33    2.445    0.075    0.227   -0.153    0.000  2.970  0.022 
 H211 #35   C7 #7       3.528   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H211 #35   C9 #9       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H211 #35   N2 #14      2.828    0.294    0.593   -0.299    0.000  3.667  0.028 
 H211 #35   N3 #15      2.727    0.483    0.860   -0.377    0.000  3.667  0.028 
 H211 #35   O2 #17      2.543    0.422    0.823   -0.401    0.000  3.325  0.035 
 H211 #35   H110 #32    2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 H211 #35   H210 #33    2.462    0.064    0.211   -0.146    0.000  2.970  0.022 
 H1 #36     C1 #1       2.777    0.056    0.249   -0.194   17.443  3.276  0.033 
 H1 #36     C5 #5       2.539    0.326    0.671   -0.345    0.000  3.276  0.033 
 H1 #36     C8 #8       2.532    0.339    0.690   -0.351    0.000  3.276  0.033 
 H1 #36     C12 #12     2.796    0.045    0.230   -0.185   17.010  3.276  0.033 
 H1 #36     N3 #15      2.658   -0.017    0.017   -0.034  -32.225  2.657  0.017 
 H1 #36     O1 #16      2.527   -0.018    0.014   -0.032   -8.349  2.469  0.019 
 H1 #36     H15 #24     2.898   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H1 #36     H25 #25     2.307    0.068    0.214   -0.146    0.000  2.792  0.021 
 H1 #36     H6 #26      2.926   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H1 #36     H7 #27      2.911   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H1 #36     H18 #28     2.319    0.060    0.201   -0.141    0.000  2.792  0.021 
 H1 #36     H28 #29     2.872   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H3 #37     C1 #1       2.773    0.058    0.254   -0.195   17.468  3.276  0.033 
 H3 #37     C7 #7       3.397   -0.031    0.021   -0.052    7.024  3.276  0.033 
 H3 #37     C10 #10     3.350   -0.032    0.025   -0.057    0.000  3.276  0.033 
 H3 #37     C11 #11     2.602    0.221    0.516   -0.294    0.000  3.276  0.033 
 H3 #37     N2 #14      2.575   -0.016    0.025   -0.041  -21.863  2.657  0.017 
 H3 #37     O2 #17      2.395   -0.018    0.028   -0.046  -14.667  2.469  0.019 
 H3 #37     H211 #35    2.387    0.027    0.144   -0.117    0.000  2.792  0.021 
 H2 #38     C1 #1       3.004   -0.018    0.098   -0.116   17.941  3.276  0.033 
 H2 #38     C2 #2       3.205   -0.033    0.044   -0.076    0.000  3.276  0.033 
 H2 #38     C11 #11     3.197   -0.032    0.045   -0.077    0.000  3.276  0.033 
 H2 #38     C12 #12     2.988   -0.016    0.104   -0.120   17.705  3.276  0.033 
 H2 #38     H22 #19     2.955   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H2 #38     H211 #35    2.911   -0.020    0.012   -0.032    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIKYUR

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    O1 #3         7    O2 #4         7
 C1 #5        20    C2 #6         3    C3 #7        20    C4 #8         2
 C5 #9         2    C6 #10        1    C7 #11       20    C8 #12        3
 H3 #13        5    H5 #14        5    H61 #15       5    H62 #16       5
 H7 #17        5    H8 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     O1 #3       O=CR   O2 #4       O=CR
 C1 #5       CR4R   C2 #6       C=OR   C3 #7       CR4R   C4 #8       C=C 
 C5 #9       C=C    C6 #10      CR     C7 #11      CR4R   C8 #12      C=OR
 H3 #13      HC     H5 #14      HC     H61 #15     HC     H62 #16     HC  
 H7 #17      HC     H8 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    O1 #3     -0.570    O2 #4     -0.570
 C1 #5      0.633    C2 #6      0.464    C3 #7      0.169    C4 #8     -0.102
 C5 #9     -0.288    C6 #10     0.138    C7 #11     0.000    C8 #12     0.496
 H3 #13     0.000    H5 #14     0.150    H61 #15    0.000    H62 #16    0.000
 H7 #17     0.000    H8 #18     0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 H3 #13     0.000    H5 #14     0.000    H61 #15    0.000    H62 #16    0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     37.45468
 
 Bond Stretching          2.96093
 Angle Bending           11.60579
 Out-of-Plane Bending     0.01458
 Stretch-Bend            -2.90070
 Bond Torsion
     Rotatable Bonds     -0.74515
     Ring Bonds           2.90478
     Total Torsion        2.15963
 Nonbonded
     vdW Repulsion       20.13278
     vdW Attraction     -15.39520
     Net vdW              4.73758
 Electrostatic           18.87688
 
     RMS gradient =  2.46E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #5         12   20     0      1.797    1.751    0.046     0.394     2.859
 CL2 #2     C1 #5         12   20     0      1.811    1.751    0.060     0.654     2.859
 O1 #3      C2 #6          7    3     0      1.215    1.222   -0.007     0.048    12.950
 O2 #4      C8 #12         7    3     0      1.224    1.222    0.002     0.003    12.950
 C1 #5      C2 #6         20    3     0      1.574    1.530    0.044     0.429     3.298
 C1 #5      C7 #11        20   20     0      1.573    1.526    0.047     0.533     3.663
 C2 #6      C3 #7          3   20     0      1.546    1.530    0.016     0.057     3.298
 C3 #7      C4 #8         20    2     0      1.470    1.465    0.005     0.007     4.593
 C3 #7      C7 #11        20   20     0      1.560    1.526    0.034     0.281     3.663
 C3 #7      H3 #13        20    5     0      1.093    1.093    0.000     0.000     4.852
 C4 #8      C5 #9          2    2     0      1.337    1.333    0.004     0.012     9.505
 C4 #8      C8 #12         2    3     1      1.470    1.468    0.002     0.001     4.565
 C5 #9      C6 #10         2    1     0      1.499    1.482    0.017     0.097     4.539
 C5 #9      H5 #14         2    5     0      1.084    1.083    0.001     0.000     5.170
 C6 #10     C7 #11         1   20     0      1.541    1.504    0.037     0.432     4.650
 C6 #10     H61 #15        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #10     H62 #16        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #11     H7 #17        20    5     0      1.098    1.093    0.005     0.010     4.852
 C8 #12     H8 #18         3    5     0      1.102    1.101    0.001     0.001     4.650

      TOTAL BOND STRAIN ENERGY =     2.9609


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #5      CL2   12   20   12    0     110.905    117.603     -6.698      1.050      1.020
 CL1  C1 #5      C2    12   20    3    0     113.384    114.891     -1.507      0.049      0.969
 CL1  C1 #5      C7    12   20   20    0     117.709    118.108     -0.399      0.003      0.866
 CL2  C1 #5      C2    12   20    3    0     111.264    114.891     -3.627      0.287      0.969
 CL2  C1 #5      C7    12   20   20    0     115.028    118.108     -3.080      0.184      0.866
 C2   C1 #5      C7     3   20   20    4      86.358     88.961     -2.603      0.230      1.524
 O1   C2 #6      C1     7    3   20    0     135.002    129.492      5.510      0.456      0.713
 O1   C2 #6      C3     7    3   20    0     133.506    129.492      4.014      0.245      0.713
 C1   C2 #6      C3    20    3   20    4      91.490     94.800     -3.310      0.367      1.495
 C2   C3 #7      C4     3   20    2    0     113.232    111.060      2.172      0.100      0.982
 C2   C3 #7      C7     3   20   20    4      87.821     88.961     -1.140      0.044      1.524
 C2   C3 #7      H3     3   20    5    0     114.333    112.989      1.344      0.024      0.624
 C4   C3 #7      C7     2   20   20    0     106.474    114.138     -7.664      1.263      0.931
 C4   C3 #7      H3     2   20    5    0     116.032    113.035      2.997      0.115      0.596
 C7   C3 #7      H3    20   20    5    0     115.478    113.940      1.538      0.029      0.564
 C3   C4 #8      C5    20    2    2    0     111.094    117.784     -6.690      0.956      0.931
 C3   C4 #8      C8    20    2    3    1     123.694    119.265      4.429      0.363      0.870
 C5   C4 #8      C8     2    2    3    1     125.206    111.297     13.909      2.087      0.545
 C4   C5 #9      C6     2    2    1    0     113.067    122.141     -9.074      1.290      0.672
 C4   C5 #9      H5     2    2    5    0     124.795    121.004      3.791      0.164      0.535
 C6   C5 #9      H5     1    2    5    0     122.129    120.108      2.021      0.039      0.446
 C5   C6 #10     C7     2    1   20    0     104.646    107.448     -2.802      0.185      1.053
 C5   C6 #10     H61    2    1    5    0     110.669    110.292      0.377      0.002      0.632
 C5   C6 #10     H62    2    1    5    0     109.587    110.292     -0.705      0.007      0.632
 C7   C6 #10     H61   20    1    5    0     113.211    111.000      2.211      0.075      0.706
 C7   C6 #10     H62   20    1    5    0     110.396    111.000     -0.604      0.006      0.706
 H61  C6 #10     H62    5    1    5    0     108.281    108.836     -0.555      0.003      0.516
 C1   C7 #11     C3    20   20   20    4      91.016     90.294      0.722      0.013      1.149
 C1   C7 #11     C6    20   20    1    0     122.481    113.313      9.168      0.866      0.502
 C1   C7 #11     H7    20   20    5    0     113.257    113.940     -0.683      0.006      0.564
 C3   C7 #11     C6    20   20    1    0     104.605    113.313     -8.708      0.885      0.502
 C3   C7 #11     H7    20   20    5    0     113.707    113.940     -0.233      0.001      0.564
 C6   C7 #11     H7     1   20    5    0     109.912    114.057     -4.145      0.162      0.417
 O2   C8 #12     C4     7    3    2    1     121.504    122.623     -1.119      0.026      0.936
 O2   C8 #12     H8     7    3    5    0     122.422    123.439     -1.017      0.015      0.670
 C4   C8 #12     H8     2    3    5    1     116.059    115.350      0.709      0.010      0.901

     TOTAL ANGLE STRAIN ENERGY =    11.6058


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #5      CL2   12   20   12    0     110.905     -6.698      0.046     -0.385      0.500
 CL2  C1 #5      CL1   12   20   12    0     110.905     -6.698      0.060     -0.503      0.500
 CL1  C1 #5      C2    12   20    3    0     113.384     -1.507      0.046     -0.087      0.500
 C2   C1 #5      CL1    3   20   12    0     113.384     -1.507      0.044     -0.050      0.300
 CL1  C1 #5      C7    12   20   20    0     117.709     -0.399      0.046     -0.014      0.310
 CL2  C1 #5      C2    12   20    3    0     111.264     -3.627      0.060     -0.273      0.500
 C2   C1 #5      CL2    3   20   12    0     111.264     -3.627      0.044     -0.121      0.300
 CL2  C1 #5      C7    12   20   20    0     115.028     -3.080      0.060     -0.143      0.310
 C2   C1 #5      C7     3   20   20    4      86.358     -2.603      0.044     -0.176      0.607
 C7   C1 #5      C2    20   20    3    4      86.358     -2.603      0.047     -0.135      0.437
 O1   C2 #6      C1     7    3   20    0     135.002      5.510     -0.007     -0.085      0.865
 C1   C2 #6      O1    20    3    7    0     135.002      5.510      0.044     -0.111     -0.181
 O1   C2 #6      C3     7    3   20    0     133.506      4.014     -0.007     -0.062      0.865
 C3   C2 #6      O1    20    3    7    0     133.506      4.014      0.016     -0.029     -0.181
 C1   C2 #6      C3    20    3   20    4      91.490     -3.310      0.044     -0.198      0.536
 C3   C2 #6      C1    20    3   20    4      91.490     -3.310      0.016     -0.070      0.536
 C2   C3 #7      C4     3   20    2    0     113.232      2.172      0.016      0.026      0.300
 C4   C3 #7      C2     2   20    3    0     113.232      2.172      0.005      0.007      0.300
 C2   C3 #7      C7     3   20   20    4      87.821     -1.140      0.016     -0.027      0.607
 C7   C3 #7      C2    20   20    3    4      87.821     -1.140      0.034     -0.042      0.437
 C2   C3 #7      H3     3   20    5    0     114.333      1.344      0.016     -0.003     -0.049
 H3   C3 #7      C2     5   20    3    0     114.333      1.344      0.000      0.000      0.171
 C4   C3 #7      C7     2   20   20    0     106.474     -7.664      0.005     -0.026      0.300
 C7   C3 #7      C4    20   20    2    0     106.474     -7.664      0.034     -0.195      0.300
 C4   C3 #7      H3     2   20    5    0     116.032      2.997      0.005      0.010      0.300
 H3   C3 #7      C4     5   20    2    0     116.032      2.997      0.000      0.000      0.100
 C7   C3 #7      H3    20   20    5    0     115.478      1.538      0.034      0.010      0.079
 H3   C3 #7      C7     5   20   20    0     115.478      1.538      0.000      0.000      0.101
 C3   C4 #8      C5    20    2    2    0     111.094     -6.690      0.005     -0.023      0.300
 C5   C4 #8      C3     2    2   20    0     111.094     -6.690      0.004     -0.021      0.300
 C3   C4 #8      C8    20    2    3    1     123.694      4.429      0.005      0.015      0.300
 C8   C4 #8      C3     3    2   20    1     123.694      4.429      0.002      0.007      0.300
 C5   C4 #8      C8     2    2    3    2     125.206     13.909      0.004      0.023      0.155
 C8   C4 #8      C5     3    2    2    2     125.206     13.909      0.002      0.008      0.112
 C4   C5 #9      C6     2    2    1    0     113.067     -9.074      0.004     -0.020      0.207
 C6   C5 #9      C4     1    2    2    0     113.067     -9.074      0.017     -0.081      0.203
 C4   C5 #9      H5     2    2    5    0     124.795      3.791      0.004      0.008      0.207
 H5   C5 #9      C4     5    2    2    0     124.795      3.791      0.001      0.001      0.157
 C6   C5 #9      H5     1    2    5    0     122.129      2.021      0.017      0.019      0.215
 H5   C5 #9      C6     5    2    1    0     122.129      2.021      0.001      0.000      0.128
 C5   C6 #10     C7     2    1   20    0     104.646     -2.802      0.017     -0.037      0.300
 C7   C6 #10     C5    20    1    2    0     104.646     -2.802      0.037     -0.079      0.300
 C5   C6 #10     H61    2    1    5    0     110.669      0.377      0.017      0.004      0.234
 H61  C6 #10     C5     5    1    2    0     110.669      0.377     -0.001      0.000      0.088
 C5   C6 #10     H62    2    1    5    0     109.587     -0.705      0.017     -0.007      0.234
 H62  C6 #10     C5     5    1    2    0     109.587     -0.705      0.002      0.000      0.088
 C7   C6 #10     H61   20    1    5    0     113.211      2.211      0.037      0.068      0.327
 H61  C6 #10     C7     5    1   20    0     113.211      2.211     -0.001      0.000      0.069
 C7   C6 #10     H62   20    1    5    0     110.396     -0.604      0.037     -0.019      0.327
 H62  C6 #10     C7     5    1   20    0     110.396     -0.604      0.002      0.000      0.069
 H61  C6 #10     H62    5    1    5    0     108.281     -0.555     -0.001      0.000      0.115
 H62  C6 #10     H61    5    1    5    0     108.281     -0.555      0.002      0.000      0.115
 C1   C7 #11     C3    20   20   20    4      91.016      0.722      0.047      0.024      0.283
 C3   C7 #11     C1    20   20   20    4      91.016      0.722      0.034      0.017      0.283
 C1   C7 #11     C6    20   20    1    0     122.481      9.168      0.047      0.004      0.004
 C6   C7 #11     C1     1   20   20    0     122.481      9.168      0.037      0.154      0.179
 C1   C7 #11     H7    20   20    5    0     113.257     -0.683      0.047     -0.006      0.079
 H7   C7 #11     C1     5   20   20    0     113.257     -0.683      0.005     -0.001      0.101
 C3   C7 #11     C6    20   20    1    0     104.605     -8.708      0.034     -0.003      0.004
 C6   C7 #11     C3     1   20   20    0     104.605     -8.708      0.037     -0.146      0.179
 C3   C7 #11     H7    20   20    5    0     113.707     -0.233      0.034     -0.002      0.079
 H7   C7 #11     C3     5   20   20    0     113.707     -0.233      0.005      0.000      0.101
 C6   C7 #11     H7     1   20    5    0     109.912     -4.145      0.037     -0.113      0.290
 H7   C7 #11     C6     5   20    1    0     109.912     -4.145      0.005     -0.006      0.098
 O2   C8 #12     C4     7    3    2    1     121.504     -1.119      0.002     -0.004      0.794
 C4   C8 #12     O2     2    3    7    1     121.504     -1.119      0.002     -0.001      0.214
 O2   C8 #12     H8     7    3    5    0     122.422     -1.017      0.002     -0.004      0.805
 H8   C8 #12     O2     5    3    7    0     122.422     -1.017      0.001      0.000      0.032
 C4   C8 #12     H8     2    3    5    1     116.059      0.709      0.002      0.002      0.407
 H8   C8 #12     C4     5    3    2    1     116.059      0.709      0.001      0.000      0.159

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.9007


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   C1   C3 #7          7  3 20 20         0.444       0.001      0.151
 O1   C2   C3   C1 #5          7  3 20 20        -0.433       0.001      0.151
 C1   C2   C3   O1 #3         20  3 20  7         0.314       0.000      0.151
 C3   C4   C5   C8 #12        20  2  2  3        -0.671       0.000      0.026
 C3   C4   C8   C5 #9         20  2  3  2         0.752       0.000      0.026
 C5   C4   C8   C3 #7          2  2  3 20        -0.766       0.000      0.026
 C4   C5   C6   H5 #14         2  2  1  5        -0.901       0.000      0.013
 C4   C5   H5   C6 #10         2  2  5  1         1.009       0.000      0.013
 C6   C5   H5   C4 #8          1  2  5  2        -0.979       0.000      0.013
 O2   C8   C4   H8 #18         7  3  2  5        -1.248       0.004      0.113
 O2   C8   H8   C4 #8          7  3  5  2         1.261       0.004      0.113
 C4   C8   H8   O2 #4          2  3  5  7        -1.185       0.003      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0146


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #5      C2 #6      O1       12  20   3   7     0     -47.166     0.259   0.000   0.400   0.400
 CL1  C1 #5      C2 #6      C3       12  20   3  20     0     132.390    -0.270   0.000   0.000  -0.300
 CL1  C1 #5      C7 #11     C3       12  20  20  20     0    -128.139     0.315   0.077   0.202   0.183
 CL1  C1 #5      C7 #11     C6       12  20  20   1     0     -20.064     0.150   0.000   0.000   0.200
 CL1  C1 #5      C7 #11     H7       12  20  20   5     0     115.418     0.193  -0.072  -0.269   0.439
 CL2  C1 #5      C2 #6      O1       12  20   3   7     0      78.667     0.473   0.000   0.400   0.400
 CL2  C1 #5      C2 #6      C3       12  20   3  20     0    -101.777    -0.237   0.000   0.000  -0.300
 CL2  C1 #5      C7 #11     C3       12  20  20  20     0      98.229     0.361   0.077   0.202   0.183
 CL2  C1 #5      C7 #11     C6       12  20  20   1     0    -153.697     0.081   0.000   0.000   0.200
 CL2  C1 #5      C7 #11     H7       12  20  20   5     0     -18.214     0.250  -0.072  -0.269   0.439
 O1   C2 #6      C1 #5      C7        7   3  20  20     0    -165.857     0.000   0.000   0.000   0.000
 O1   C2 #6      C3 #7      C4        7   3  20   2     0      58.760     0.293   0.000   0.400   0.400
 O1   C2 #6      C3 #7      C7        7   3  20  20     0     165.768     0.000   0.000   0.000   0.000
 O1   C2 #6      C3 #7      H3        7   3  20   5     0     -77.152    -0.025   0.000   0.000  -0.131
 O2   C8 #12     C4 #8      C3        7   3   2  20     1      -6.889     0.036   0.000   2.500   0.000
 O2   C8 #12     C4 #8      C5        7   3   2   2     1     172.191     0.038   0.362   1.978   0.000
 C1   C2 #6      C3 #7      C4       20   3  20   2     0    -120.807    -0.300   0.000   0.000  -0.300
 C1   C2 #6      C3 #7      C7       20   3  20  20     4     -13.799    -0.263   0.000   0.000  -0.300
 C1   C2 #6      C3 #7      H3       20   3  20   5     0     103.281     0.070   0.000   0.000   0.085
 C1   C7 #11     C3 #7      C2       20  20  20   3     4      13.809     0.000   0.000   0.000   0.000
 C1   C7 #11     C3 #7      C4       20  20  20   2     0     127.412     0.193   0.000   0.000   0.200
 C1   C7 #11     C3 #7      H3       20  20  20   5     0    -102.207     0.223  -0.057   0.000   0.307
 C1   C7 #11     C6 #10     C5       20  20   1   2     0    -103.688     0.290   0.000   0.000   0.350
 C1   C7 #11     C6 #10     H61      20  20   1   5     0      16.911     0.295   0.000   0.000   0.361
 C1   C7 #11     C6 #10     H62      20  20   1   5     0     138.484     0.283   0.000   0.000   0.361
 C2   C1 #5      C7 #11     C3        3  20  20  20     4     -13.570     0.000   0.000   0.000   0.000
 C2   C1 #5      C7 #11     C6        3  20  20   1     0      94.505     0.123   0.000   0.000   0.200
 C2   C1 #5      C7 #11     H7        3  20  20   5     0    -130.013     0.077   0.000   0.000   0.083
 C2   C3 #7      C4 #8      C5        3  20   2   2     0      92.122     0.000   0.000   0.000   0.000
 C2   C3 #7      C4 #8      C8        3  20   2   3     2     -88.684     0.000   0.000   0.000   0.000
 C2   C3 #7      C7 #11     C6        3  20  20   1     0    -110.224     0.187   0.000   0.000   0.200
 C2   C3 #7      C7 #11     H7        3  20  20   5     0     129.855     0.078   0.000   0.000   0.083
 C3   C2 #6      C1 #5      C7       20   3  20  20     4      13.698    -0.263   0.000   0.000  -0.300
 C3   C4 #8      C5 #9      C6       20   2   2   1     5       0.810     0.002   0.000  12.000   0.000
 C3   C4 #8      C5 #9      H5       20   2   2   5     0     179.713     0.000   0.000  12.000   0.000
 C3   C4 #8      C8 #12     H8       20   2   3   5     1     174.501     0.023   0.000   2.500   0.000
 C3   C7 #11     C6 #10     C5       20  20   1   2     5      -2.874     0.348   0.000   0.000   0.350
 C3   C7 #11     C6 #10     H61      20  20   1   5     0     117.724     0.360   0.000   0.000   0.361
 C3   C7 #11     C6 #10     H62      20  20   1   5     0    -120.703     0.361   0.000   0.000   0.361
 C4   C3 #7      C7 #11     C6        2  20  20   1     5       3.379     0.234   0.000   0.000   0.236
 C4   C3 #7      C7 #11     H7        2  20  20   5     0    -116.542     0.198   0.000   0.000   0.200
 C4   C5 #9      C6 #10     C7        2   2   1  20     5       1.432    -0.649   0.000   0.000  -0.650
 C4   C5 #9      C6 #10     H61       2   2   1   5     0    -120.842    -0.715   0.501  -0.410  -0.535
 C4   C5 #9      C6 #10     H62       2   2   1   5     0     119.812    -0.718   0.501  -0.410  -0.535
 C5   C4 #8      C3 #7      C7        2   2  20  20     0      -2.685     0.000   0.000   0.000   0.000
 C5   C4 #8      C3 #7      H3        2   2  20   5     0    -132.750     0.000   0.000   0.000   0.000
 C5   C4 #8      C8 #12     H8        2   2   3   5     1      -6.419    -0.842  -0.295   2.024  -0.590
 C5   C6 #10     C7 #11     H7        2   1  20   5     0     119.557     0.350   0.000   0.000   0.350
 C6   C5 #9      C4 #8      C8        1   2   2   3     0    -178.370     0.010   0.000  12.000   0.000
 C6   C7 #11     C3 #7      H3        1  20  20   5     0     133.760     0.356   0.067   0.081   0.347
 C7   C3 #7      C4 #8      C8       20  20   2   3     2     176.509     0.000   0.000   0.000   0.000
 C7   C6 #10     C5 #9      H5       20   1   2   5     0    -177.505     0.000   0.000   0.000   0.000
 C8   C4 #8      C3 #7      H3        3   2  20   5     2      46.444     0.000   0.000   0.000   0.000
 C8   C4 #8      C5 #9      H5        3   2   2   5     0       0.533     0.001   0.000  12.000   0.000
 H3   C3 #7      C7 #11     H7        5  20  20   5     0      13.839     0.371   0.000   0.000   0.424
 H5   C5 #9      C6 #10     H61       5   2   1   5     0      60.222    -0.563  -0.523  -0.228   0.208
 H5   C5 #9      C6 #10     H62       5   2   1   5     0     -59.125    -0.564  -0.523  -0.228   0.208
 H61  C6 #10     C7 #11     H7        5   1  20   5     0    -119.845     0.344   0.000   0.000   0.344
 H62  C6 #10     C7 #11     H7        5   1  20   5     0       1.728     0.343   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =     2.1596


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    22.869     4.738    20.133   -15.395    18.877    -0.745

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      CL1 #1      3.381    0.037    0.630   -0.593   11.998  3.845  0.128 
 O1 #3      CL2 #2      3.545   -0.080    0.356   -0.436   11.452  3.845  0.128 
 O2 #4      O1 #3       3.705   -0.068    0.036   -0.104   28.731  3.493  0.076 
 C2 #6      O2 #4       3.656   -0.063    0.099   -0.162  -23.699  3.776  0.066 
 C3 #7      CL1 #1      3.737   -0.098    0.338   -0.436   -3.224  4.017  0.136 
 C3 #7      CL2 #2      3.385    0.271    1.098   -0.827   -3.553  4.017  0.136 
 C3 #7      O2 #4       2.933    0.563    1.214   -0.651   -8.042  3.747  0.067 
 C4 #8      CL1 #1      4.424   -0.119    0.058   -0.177    2.187  4.142  0.136 
 C4 #8      CL2 #2      4.773   -0.086    0.021   -0.107    2.029  4.142  0.136 
 C4 #8      O1 #3       3.184    0.270    0.736   -0.467    4.460  3.916  0.061 
 C4 #8      C1 #5       3.342    0.248    0.731   -0.482   -4.722  4.075  0.067 
 C5 #9      CL1 #1      4.211   -0.134    0.110   -0.245    6.513  4.142  0.136 
 C5 #9      O1 #3       3.992   -0.060    0.047   -0.107   13.495  3.916  0.061 
 C5 #9      O2 #4       3.583   -0.032    0.185   -0.217   11.261  3.916  0.061 
 C5 #9      C1 #5       3.525    0.055    0.397   -0.342  -12.710  4.075  0.067 
 C5 #9      C2 #6       3.203    0.573    1.231   -0.658  -10.237  4.095  0.067 
 C6 #10     CL1 #1      3.288    0.529    1.528   -0.999   -2.991  4.017  0.136 
 C6 #10     CL2 #2      4.270   -0.120    0.062   -0.182   -2.310  4.017  0.136 
 C6 #10     O1 #3       4.162   -0.050    0.017   -0.067   -6.210  3.747  0.067 
 C6 #10     C2 #6       3.126    0.505    1.134   -0.629    5.028  3.961  0.068 
 C7 #11     O1 #3       3.356   -0.011    0.262   -0.273    0.000  3.747  0.067 
 C8 #12     O1 #3       3.683   -0.064    0.090   -0.154  -25.126  3.776  0.066 
 C8 #12     C2 #6       3.437    0.063    0.417   -0.354   16.424  3.984  0.068 
 C8 #12     C6 #10      3.787   -0.062    0.120   -0.182    4.445  3.961  0.068 
 C8 #12     C7 #11      3.850   -0.066    0.097   -0.163    0.000  3.961  0.068 
 H3 #13     CL2 #2      3.496   -0.043    0.112   -0.156    0.000  3.713  0.053 
 H3 #13     O1 #3       3.066   -0.028    0.085   -0.112    0.000  3.280  0.036 
 H3 #13     O2 #4       2.859    0.020    0.197   -0.177    0.000  3.280  0.036 
 H3 #13     C1 #5       2.888    0.158    0.393   -0.234    0.000  3.599  0.028 
 H3 #13     C5 #9       3.177    0.057    0.213   -0.156    0.000  3.793  0.025 
 H3 #13     C6 #10      3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H3 #13     C8 #12      2.907    0.163    0.396   -0.233    0.000  3.633  0.027 
 H5 #14     C3 #7       3.359   -0.021    0.067   -0.088    1.852  3.599  0.028 
 H5 #14     C7 #11      3.447   -0.026    0.049   -0.074    0.000  3.599  0.028 
 H5 #14     C8 #12      2.820    0.264    0.548   -0.283    6.450  3.633  0.027 
 H61 #15    CL1 #1      2.756    0.936    1.659   -0.723    0.000  3.713  0.053 
 H61 #15    C1 #5       2.855    0.192    0.444   -0.252    0.000  3.599  0.028 
 H61 #15    C2 #6       3.423   -0.023    0.058   -0.081    0.000  3.633  0.027 
 H61 #15    C3 #7       3.207   -0.001    0.117   -0.119    0.000  3.599  0.028 
 H61 #15    C4 #8       3.106    0.095    0.274   -0.180    0.000  3.793  0.025 
 H61 #15    H5 #14      2.648   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H62 #16    CL1 #1      4.102   -0.040    0.014   -0.055    0.000  3.713  0.053 
 H62 #16    C1 #5       3.538   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H62 #16    C3 #7       3.206   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H62 #16    C4 #8       3.091    0.104    0.290   -0.186    0.000  3.793  0.025 
 H62 #16    H5 #14      2.627    0.003    0.099   -0.096    0.000  2.970  0.022 
 H7 #17     CL1 #1      3.606   -0.051    0.076   -0.127    0.000  3.713  0.053 
 H7 #17     CL2 #2      2.873    0.531    1.085   -0.554    0.000  3.713  0.053 
 H7 #17     C2 #6       3.027    0.073    0.253   -0.180    0.000  3.633  0.027 
 H7 #17     C4 #8       3.180    0.056    0.211   -0.155    0.000  3.793  0.025 
 H7 #17     C5 #9       3.149    0.071    0.236   -0.165    0.000  3.793  0.025 
 H7 #17     H3 #13      2.483    0.052    0.190   -0.138    0.000  2.970  0.022 
 H7 #17     H61 #15     2.934   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H7 #17     H62 #16     2.297    0.219    0.447   -0.228    0.000  2.970  0.022 
 H8 #18     C3 #7       3.544   -0.028    0.034   -0.062    0.703  3.599  0.028 
 H8 #18     C5 #9       2.730    0.637    1.049   -0.412   -1.549  3.793  0.025 
 H8 #18     H5 #14      2.612    0.006    0.106   -0.099    1.123  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DILCOQ

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         3    O2 #3         7    C3 #4        30
 C4 #5        20    O4 #6         6    C5 #7         3    O5 #8         7
 C6 #9         1    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13       2    C11 #14       1    C12 #15       1    H1 #16       28
 H4 #17        5    H71 #18       5    H72 #19       5    H73 #20       5
 H81 #21       5    H82 #22       5    H83 #23       5    H91 #24       5
 H92 #25       5    H93 #26       5    H111 #27      5    H112 #28      5
 H113 #29      5    H121 #30      5    H122 #31      5    H123 #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       C=ON   O2 #3       O=CN   C3 #4       CE4R
 C4 #5       CR4R   O4 #6       OC=O   C5 #7       COO    O5 #8       O=CO
 C6 #9       CR     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     C=C    C11 #14     CR     C12 #15     CR     H1 #16      HNCO
 H4 #17      HC     H71 #18     HC     H72 #19     HC     H73 #20     HC  
 H81 #21     HC     H82 #22     HC     H83 #23     HC     H91 #24     HC  
 H92 #25     HC     H93 #26     HC     H111 #27    HC     H112 #28    HC  
 H113 #29    HC     H121 #30    HC     H122 #31    HC     H123 #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.655    C2 #2      0.701    O2 #3     -0.570    C3 #4     -0.240
 C4 #5      0.621    O4 #6     -0.408    C5 #7      0.659    O5 #8     -0.570
 C6 #9      0.061    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13   -0.245    C11 #14    0.138    C12 #15    0.138    H1 #16     0.370
 H4 #17     0.000    H71 #18    0.000    H72 #19    0.000    H73 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H83 #23    0.000    H91 #24    0.000
 H92 #25    0.000    H93 #26    0.000    H111 #27   0.000    H112 #28   0.000
 H113 #29   0.000    H121 #30   0.000    H122 #31   0.000    H123 #32   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    O2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    O4 #6      0.000    C5 #7      0.000    O5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H4 #17     0.000    H71 #18    0.000    H72 #19    0.000    H73 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H83 #23    0.000    H91 #24    0.000
 H92 #25    0.000    H93 #26    0.000    H111 #27   0.000    H112 #28   0.000
 H113 #29   0.000    H121 #30   0.000    H122 #31   0.000    H123 #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -52.82481
 
 Bond Stretching          1.92290
 Angle Bending            4.84539
 Out-of-Plane Bending    -2.77555
 Stretch-Bend            -0.13550
 Bond Torsion
     Rotatable Bonds     -3.01380
     Ring Bonds           5.20883
     Total Torsion        2.19503
 Nonbonded
     vdW Repulsion       42.44321
     vdW Attraction     -26.87788
     Net vdW             15.56533
 Electrostatic          -74.44241
 
     RMS gradient =  2.80E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    3     0      1.354    1.369   -0.015     0.097     5.829
 N1 #1      C4 #5         10   20     0      1.457    1.456    0.001     0.000     4.240
 N1 #1      H1 #16        10   28     0      1.008    1.015   -0.007     0.023     6.663
 C2 #2      O2 #3          3    7     0      1.210    1.222   -0.012     0.132    12.950
 C2 #2      C3 #4          3   30     1      1.454    1.471   -0.017     0.094     4.481
 C3 #4      C4 #5         30   20     0      1.515    1.507    0.008     0.017     3.977
 C3 #4      C10 #13       30    2     0      1.344    1.331    0.013     0.101     8.166
 C4 #5      O4 #6         20    6     0      1.433    1.433    0.000     0.000     5.623
 C4 #5      H4 #17        20    5     0      1.098    1.093    0.005     0.010     4.852
 O4 #6      C5 #7          6    3     0      1.361    1.355    0.006     0.013     5.801
 C5 #7      O5 #8          3    7     0      1.224    1.222    0.002     0.005    12.950
 C5 #7      C6 #9          3    1     0      1.530    1.492    0.038     0.408     4.190
 C6 #9      C7 #10         1    1     0      1.537    1.508    0.029     0.239     4.258
 C6 #9      C8 #11         1    1     0      1.534    1.508    0.026     0.204     4.258
 C6 #9      C9 #12         1    1     0      1.534    1.508    0.026     0.202     4.258
 C7 #10     H71 #18        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #10     H72 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H73 #20        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #11     H81 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #11     H82 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #11     H83 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H91 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H92 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H93 #26        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #13    C11 #14        2    1     0      1.506    1.482    0.024     0.179     4.539
 C10 #13    C12 #15        2    1     0      1.505    1.482    0.023     0.166     4.539
 C11 #14    H111 #27       1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #14    H112 #28       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #14    H113 #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H121 #30       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H122 #31       1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H123 #32       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.9229


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C4     3   10   20    4      93.195     93.349     -0.154      0.001      1.371
 C2   N1 #1      H1     3   10   28    0     116.355    120.277     -3.922      0.199      0.575
 C4   N1 #1      H1    20   10   28    0     126.975    123.394      3.581      0.152      0.555
 N1   C2 #2      O2    10    3    7    0     131.716    127.152      4.564      0.401      0.907
 N1   C2 #2      C3    10    3   30    7      91.794     90.508      1.286      0.052      1.438
 O2   C2 #2      C3     7    3   30    1     136.409    129.010      7.399      1.106      0.972
 C2   C3 #4      C4     3   30   20    7      86.962     89.957     -2.995      0.257      1.280
 C2   C3 #4      C10    3   30    2    1     135.486    128.756      6.730      0.736      0.778
 C4   C3 #4      C10   20   30    2    0     137.518    132.187      5.331      0.436      0.727
 N1   C4 #5      C3    10   20   30    4      85.512     86.657     -1.145      0.044      1.507
 N1   C4 #5      O4    10   20    6    0     115.721    116.666     -0.945      0.024      1.225
 N1   C4 #5      H4    10   20    5    0     112.874    112.010      0.864      0.011      0.663
 C3   C4 #5      O4    30   20    6    0     113.561    114.705     -1.144      0.033      1.144
 C3   C4 #5      H4    30   20    5    0     114.359    116.038     -1.679      0.043      0.688
 O4   C4 #5      H4     6   20    5    0     112.343    111.352      0.991      0.017      0.818
 C4   O4 #6      C5    20    6    3    0     114.529    111.381      3.148      0.293      1.379
 O4   C5 #7      O5     6    3    7    0     124.097    124.425     -0.328      0.003      1.155
 O4   C5 #7      C6     6    3    1    0     110.937    109.716      1.221      0.034      1.043
 O5   C5 #7      C6     7    3    1    0     124.966    124.410      0.556      0.006      0.938
 C5   C6 #9      C7     3    1    1    0     109.484    107.517      1.967      0.065      0.777
 C5   C6 #9      C8     3    1    1    0     109.444    107.517      1.927      0.062      0.777
 C5   C6 #9      C9     3    1    1    0     109.403    107.517      1.886      0.060      0.777
 C7   C6 #9      C8     1    1    1    0     109.036    109.608     -0.572      0.006      0.851
 C7   C6 #9      C9     1    1    1    0     109.039    109.608     -0.569      0.006      0.851
 C8   C6 #9      C9     1    1    1    0     110.417    109.608      0.809      0.012      0.851
 C6   C7 #10     H71    1    1    5    0     111.247    110.549      0.698      0.007      0.636
 C6   C7 #10     H72    1    1    5    0     111.298    110.549      0.749      0.008      0.636
 C6   C7 #10     H73    1    1    5    0     111.249    110.549      0.700      0.007      0.636
 H71  C7 #10     H72    5    1    5    0     107.764    108.836     -1.072      0.013      0.516
 H71  C7 #10     H73    5    1    5    0     107.331    108.836     -1.505      0.026      0.516
 H72  C7 #10     H73    5    1    5    0     107.764    108.836     -1.072      0.013      0.516
 C6   C8 #11     H81    1    1    5    0     111.227    110.549      0.678      0.006      0.636
 C6   C8 #11     H82    1    1    5    0     111.634    110.549      1.085      0.016      0.636
 C6   C8 #11     H83    1    1    5    0     111.049    110.549      0.500      0.003      0.636
 H81  C8 #11     H82    5    1    5    0     107.543    108.836     -1.293      0.019      0.516
 H81  C8 #11     H83    5    1    5    0     108.004    108.836     -0.832      0.008      0.516
 H82  C8 #11     H83    5    1    5    0     107.190    108.836     -1.646      0.031      0.516
 C6   C9 #12     H91    1    1    5    0     111.046    110.549      0.497      0.003      0.636
 C6   C9 #12     H92    1    1    5    0     111.621    110.549      1.072      0.016      0.636
 C6   C9 #12     H93    1    1    5    0     111.227    110.549      0.678      0.006      0.636
 H91  C9 #12     H92    5    1    5    0     107.195    108.836     -1.641      0.031      0.516
 H91  C9 #12     H93    5    1    5    0     108.003    108.836     -0.833      0.008      0.516
 H92  C9 #12     H93    5    1    5    0     107.555    108.836     -1.281      0.019      0.516
 C3   C10 #13    C11   30    2    1    0     123.086    124.605     -1.519      0.042      0.826
 C3   C10 #13    C12   30    2    1    0     122.622    124.605     -1.983      0.072      0.826
 C11  C10 #13    C12    1    2    1    0     114.292    118.043     -3.751      0.238      0.752
 C10  C11 #14    H111   2    1    5    0     112.604    110.292      2.312      0.073      0.632
 C10  C11 #14    H112   2    1    5    0     110.185    110.292     -0.107      0.000      0.632
 C10  C11 #14    H113   2    1    5    0     110.172    110.292     -0.120      0.000      0.632
 H111 C11 #14    H112   5    1    5    0     107.718    108.836     -1.118      0.014      0.516
 H111 C11 #14    H113   5    1    5    0     107.577    108.836     -1.259      0.018      0.516
 H112 C11 #14    H113   5    1    5    0     108.449    108.836     -0.387      0.002      0.516
 C10  C12 #15    H121   2    1    5    0     112.285    110.292      1.993      0.054      0.632
 C10  C12 #15    H122   2    1    5    0     110.264    110.292     -0.028      0.000      0.632
 C10  C12 #15    H123   2    1    5    0     110.254    110.292     -0.038      0.000      0.632
 H121 C12 #15    H122   5    1    5    0     107.806    108.836     -1.030      0.012      0.516
 H121 C12 #15    H123   5    1    5    0     107.589    108.836     -1.247      0.018      0.516
 H122 C12 #15    H123   5    1    5    0     108.517    108.836     -0.319      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.8454


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C4     3   10   20    4      93.195     -0.154     -0.015      0.002      0.300
 C4   N1 #1      C2    20   10    3    4      93.195     -0.154      0.001      0.000      0.300
 C2   N1 #1      H1     3   10   28    0     116.355     -3.922     -0.015      0.020      0.137
 H1   N1 #1      C2    28   10    3    0     116.355     -3.922     -0.007      0.004      0.066
 C4   N1 #1      H1    20   10   28    0     126.975      3.581      0.001      0.002      0.300
 H1   N1 #1      C4    28   10   20    0     126.975      3.581     -0.007     -0.006      0.100
 N1   C2 #2      O2    10    3    7    0     131.716      4.564     -0.015     -0.061      0.353
 O2   C2 #2      N1     7    3   10    0     131.716      4.564     -0.012     -0.104      0.771
 N1   C2 #2      C3    10    3   30   10      91.794      1.286     -0.015     -0.015      0.300
 C3   C2 #2      N1    30    3   10   10      91.794      1.286     -0.017     -0.016      0.300
 O2   C2 #2      C3     7    3   30    2     136.409      7.399     -0.012     -0.066      0.300
 C3   C2 #2      O2    30    3    7    2     136.409      7.399     -0.017     -0.094      0.300
 C2   C3 #4      C4     3   30   20    9      86.962     -2.995     -0.017      0.038      0.300
 C4   C3 #4      C2    20   30    3    9      86.962     -2.995      0.008     -0.017      0.300
 C2   C3 #4      C10    3   30    2    2     135.486      6.730     -0.017     -0.085      0.300
 C10  C3 #4      C2     2   30    3    2     135.486      6.730      0.013      0.067      0.300
 C4   C3 #4      C10   20   30    2    0     137.518      5.331      0.008      0.031      0.300
 C10  C3 #4      C4     2   30   20    0     137.518      5.331      0.013      0.053      0.300
 N1   C4 #5      C3    10   20   30    4      85.512     -1.145      0.001     -0.001      0.300
 C3   C4 #5      N1    30   20   10    4      85.512     -1.145      0.008     -0.007      0.300
 N1   C4 #5      O4    10   20    6    0     115.721     -0.945      0.001     -0.001      0.300
 O4   C4 #5      N1     6   20   10    0     115.721     -0.945      0.000      0.000      0.300
 N1   C4 #5      H4    10   20    5    0     112.874      0.864      0.001      0.001      0.300
 H4   C4 #5      N1     5   20   10    0     112.874      0.864      0.005      0.001      0.100
 C3   C4 #5      O4    30   20    6    0     113.561     -1.144      0.008     -0.007      0.300
 O4   C4 #5      C3     6   20   30    0     113.561     -1.144      0.000      0.000      0.300
 C3   C4 #5      H4    30   20    5    0     114.359     -1.679      0.008     -0.004      0.123
 H4   C4 #5      C3     5   20   30    0     114.359     -1.679      0.005     -0.002      0.108
 O4   C4 #5      H4     6   20    5    0     112.343      0.991      0.000      0.000      0.312
 H4   C4 #5      O4     5   20    6    0     112.343      0.991      0.005      0.001      0.051
 C4   O4 #6      C5    20    6    3    0     114.529      3.148      0.000      0.000      0.300
 C5   O4 #6      C4     3    6   20    0     114.529      3.148      0.006      0.013      0.300
 O4   C5 #7      O5     6    3    7    0     124.097     -0.328      0.006     -0.002      0.494
 O5   C5 #7      O4     7    3    6    0     124.097     -0.328      0.002     -0.001      0.578
 O4   C5 #7      C6     6    3    1    0     110.937      1.221      0.006      0.012      0.732
 C6   C5 #7      O4     1    3    6    0     110.937      1.221      0.038      0.040      0.338
 O5   C5 #7      C6     7    3    1    0     124.966      0.556      0.002      0.003      0.856
 C6   C5 #7      O5     1    3    7    0     124.966      0.556      0.038      0.008      0.154
 C5   C6 #9      C7     3    1    1    0     109.484      1.967      0.038      0.017      0.092
 C7   C6 #9      C5     1    1    3    0     109.484      1.967      0.029      0.030      0.211
 C5   C6 #9      C8     3    1    1    0     109.444      1.927      0.038      0.017      0.092
 C8   C6 #9      C5     1    1    3    0     109.444      1.927      0.026      0.027      0.211
 C5   C6 #9      C9     3    1    1    0     109.403      1.886      0.038      0.017      0.092
 C9   C6 #9      C5     1    1    3    0     109.403      1.886      0.026      0.026      0.211
 C7   C6 #9      C8     1    1    1    0     109.036     -0.572      0.029     -0.008      0.206
 C8   C6 #9      C7     1    1    1    0     109.036     -0.572      0.026     -0.008      0.206
 C7   C6 #9      C9     1    1    1    0     109.039     -0.569      0.029     -0.008      0.206
 C9   C6 #9      C7     1    1    1    0     109.039     -0.569      0.026     -0.008      0.206
 C8   C6 #9      C9     1    1    1    0     110.417      0.809      0.026      0.011      0.206
 C9   C6 #9      C8     1    1    1    0     110.417      0.809      0.026      0.011      0.206
 C6   C7 #10     H71    1    1    5    0     111.247      0.698      0.029      0.011      0.227
 H71  C7 #10     C6     5    1    1    0     111.247      0.698      0.003      0.000      0.070
 C6   C7 #10     H72    1    1    5    0     111.298      0.749      0.029      0.012      0.227
 H72  C7 #10     C6     5    1    1    0     111.298      0.749      0.003      0.000      0.070
 C6   C7 #10     H73    1    1    5    0     111.249      0.700      0.029      0.011      0.227
 H73  C7 #10     C6     5    1    1    0     111.249      0.700      0.003      0.000      0.070
 H71  C7 #10     H72    5    1    5    0     107.764     -1.072      0.003     -0.001      0.115
 H72  C7 #10     H71    5    1    5    0     107.764     -1.072      0.003     -0.001      0.115
 H71  C7 #10     H73    5    1    5    0     107.331     -1.505      0.003     -0.001      0.115
 H73  C7 #10     H71    5    1    5    0     107.331     -1.505      0.003     -0.001      0.115
 H72  C7 #10     H73    5    1    5    0     107.764     -1.072      0.003     -0.001      0.115
 H73  C7 #10     H72    5    1    5    0     107.764     -1.072      0.003     -0.001      0.115
 C6   C8 #11     H81    1    1    5    0     111.227      0.678      0.026      0.010      0.227
 H81  C8 #11     C6     5    1    1    0     111.227      0.678      0.003      0.000      0.070
 C6   C8 #11     H82    1    1    5    0     111.634      1.085      0.026      0.016      0.227
 H82  C8 #11     C6     5    1    1    0     111.634      1.085      0.003      0.001      0.070
 C6   C8 #11     H83    1    1    5    0     111.049      0.500      0.026      0.008      0.227
 H83  C8 #11     C6     5    1    1    0     111.049      0.500      0.003      0.000      0.070
 H81  C8 #11     H82    5    1    5    0     107.543     -1.293      0.003     -0.001      0.115
 H82  C8 #11     H81    5    1    5    0     107.543     -1.293      0.003     -0.001      0.115
 H81  C8 #11     H83    5    1    5    0     108.004     -0.832      0.003     -0.001      0.115
 H83  C8 #11     H81    5    1    5    0     108.004     -0.832      0.003     -0.001      0.115
 H82  C8 #11     H83    5    1    5    0     107.190     -1.646      0.003     -0.001      0.115
 H83  C8 #11     H82    5    1    5    0     107.190     -1.646      0.003     -0.001      0.115
 C6   C9 #12     H91    1    1    5    0     111.046      0.497      0.026      0.007      0.227
 H91  C9 #12     C6     5    1    1    0     111.046      0.497      0.003      0.000      0.070
 C6   C9 #12     H92    1    1    5    0     111.621      1.072      0.026      0.016      0.227
 H92  C9 #12     C6     5    1    1    0     111.621      1.072      0.003      0.001      0.070
 C6   C9 #12     H93    1    1    5    0     111.227      0.678      0.026      0.010      0.227
 H93  C9 #12     C6     5    1    1    0     111.227      0.678      0.003      0.000      0.070
 H91  C9 #12     H92    5    1    5    0     107.195     -1.641      0.003     -0.001      0.115
 H92  C9 #12     H91    5    1    5    0     107.195     -1.641      0.003     -0.001      0.115
 H91  C9 #12     H93    5    1    5    0     108.003     -0.833      0.003     -0.001      0.115
 H93  C9 #12     H91    5    1    5    0     108.003     -0.833      0.003     -0.001      0.115
 H92  C9 #12     H93    5    1    5    0     107.555     -1.281      0.003     -0.001      0.115
 H93  C9 #12     H92    5    1    5    0     107.555     -1.281      0.003     -0.001      0.115
 C3   C10 #13    C11   30    2    1    0     123.086     -1.519      0.013     -0.015      0.300
 C11  C10 #13    C3     1    2   30    0     123.086     -1.519      0.024     -0.027      0.300
 C3   C10 #13    C12   30    2    1    0     122.622     -1.983      0.013     -0.020      0.300
 C12  C10 #13    C3     1    2   30    0     122.622     -1.983      0.023     -0.034      0.300
 C11  C10 #13    C12    1    2    1    0     114.292     -3.751      0.024     -0.057      0.250
 C12  C10 #13    C11    1    2    1    0     114.292     -3.751      0.023     -0.054      0.250
 C10  C11 #14    H111   2    1    5    0     112.604      2.312      0.024      0.033      0.234
 H111 C11 #14    C10    5    1    2    0     112.604      2.312      0.001      0.000      0.088
 C10  C11 #14    H112   2    1    5    0     110.185     -0.107      0.024     -0.002      0.234
 H112 C11 #14    C10    5    1    2    0     110.185     -0.107      0.002      0.000      0.088
 C10  C11 #14    H113   2    1    5    0     110.172     -0.120      0.024     -0.002      0.234
 H113 C11 #14    C10    5    1    2    0     110.172     -0.120      0.002      0.000      0.088
 H111 C11 #14    H112   5    1    5    0     107.718     -1.118      0.001      0.000      0.115
 H112 C11 #14    H111   5    1    5    0     107.718     -1.118      0.002     -0.001      0.115
 H111 C11 #14    H113   5    1    5    0     107.577     -1.259      0.001      0.000      0.115
 H113 C11 #14    H111   5    1    5    0     107.577     -1.259      0.002     -0.001      0.115
 H112 C11 #14    H113   5    1    5    0     108.449     -0.387      0.002      0.000      0.115
 H113 C11 #14    H112   5    1    5    0     108.449     -0.387      0.002      0.000      0.115
 C10  C12 #15    H121   2    1    5    0     112.285      1.993      0.023      0.027      0.234
 H121 C12 #15    C10    5    1    2    0     112.285      1.993      0.001      0.001      0.088
 C10  C12 #15    H122   2    1    5    0     110.264     -0.028      0.023      0.000      0.234
 H122 C12 #15    C10    5    1    2    0     110.264     -0.028      0.002      0.000      0.088
 C10  C12 #15    H123   2    1    5    0     110.254     -0.038      0.023     -0.001      0.234
 H123 C12 #15    C10    5    1    2    0     110.254     -0.038      0.002      0.000      0.088
 H121 C12 #15    H122   5    1    5    0     107.806     -1.030      0.001      0.000      0.115
 H122 C12 #15    H121   5    1    5    0     107.806     -1.030      0.002     -0.001      0.115
 H121 C12 #15    H123   5    1    5    0     107.589     -1.247      0.001     -0.001      0.115
 H123 C12 #15    H121   5    1    5    0     107.589     -1.247      0.002     -0.001      0.115
 H122 C12 #15    H123   5    1    5    0     108.517     -0.319      0.002      0.000      0.115
 H123 C12 #15    H122   5    1    5    0     108.517     -0.319      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1355


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C4   H1 #16         3 10 20 28       -39.790      -0.694     -0.020
 C2   N1   H1   C4 #5          3 10 28 20        45.488      -0.907     -0.020
 C4   N1   H1   C2 #2         20 10 28  3       -53.114      -1.237     -0.020
 N1   C2   O2   C3 #4         10  3  7 30        -2.936       0.022      0.116
 N1   C2   C3   O2 #3         10  3 30  7         2.192       0.012      0.116
 O2   C2   C3   N1 #1          7  3 30 10        -3.178       0.026      0.116
 C2   C3   C4   C10 #13        3 30 20  2         1.372       0.000      0.010
 C2   C3   C10  C4 #5          3 30  2 20        -1.954       0.001      0.010
 C4   C3   C10  C2 #2         20 30  2  3         2.028       0.001      0.010
 O4   C5   O5   C6 #9          6  3  7  1         0.286       0.000      0.141
 O4   C5   C6   O5 #8          6  3  1  7        -0.253       0.000      0.141
 O5   C5   C6   O4 #6          7  3  1  6         0.289       0.000      0.141
 C3   C10  C11  C12 #15       30  2  1  1         0.131       0.000      0.030
 C3   C10  C12  C11 #14       30  2  1  1        -0.131       0.000      0.030
 C11  C10  C12  C3 #4          1  2  1 30         0.121       0.000      0.030

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.7755


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #4      C4       10   3  30  20     4     -12.107     0.079   0.000   1.800   0.000
 N1   C2 #2      C3 #4      C10      10   3  30   2     1     169.849     0.056   0.000   1.800   0.000
 N1   C4 #5      C3 #4      C2       10  20  30   3     4      11.270     0.000   0.000   0.000   0.000
 N1   C4 #5      C3 #4      C10      10  20  30   2     0    -170.761     0.000   0.000   0.000   0.000
 N1   C4 #5      O4 #6      C5       10  20   6   3     0     -81.707     0.116   0.000   0.000   0.400
 C2   N1 #1      C4 #5      C3        3  10  20  30     4     -12.119     0.000   0.000   0.000   0.000
 C2   N1 #1      C4 #5      O4        3  10  20   6     0    -126.151     0.000   0.000   0.000   0.000
 C2   N1 #1      C4 #5      H4        3  10  20   5     0     102.458     0.000   0.000   0.000   0.000
 C2   C3 #4      C4 #5      O4        3  30  20   6     2     127.418     0.000   0.000   0.000   0.000
 C2   C3 #4      C4 #5      H4        3  30  20   5     2    -101.838     0.000   0.000   0.000   0.000
 C2   C3 #4      C10 #13    C11       3  30   2   1     0      -1.946     0.014   0.000  12.000   0.000
 C2   C3 #4      C10 #13    C12       3  30   2   1     0     178.210     0.012   0.000  12.000   0.000
 O2   C2 #2      N1 #1      C4        7   3  10  20     0    -164.465     0.430   0.000   6.000   0.000
 O2   C2 #2      N1 #1      H1        7   3  10  28     0     -30.044     2.359   1.435   4.975  -0.454
 O2   C2 #2      C3 #4      C4        7   3  30  20     1     164.713     0.125   0.000   1.800   0.000
 O2   C2 #2      C3 #4      C10       7   3  30   2     1     -13.331     0.096   0.000   1.800   0.000
 C3   C2 #2      N1 #1      C4       30   3  10  20     4      12.598     0.285   0.000   6.000   0.000
 C3   C2 #2      N1 #1      H1       30   3  10  28     2     147.019     1.778   0.000   6.000   0.000
 C3   C4 #5      N1 #1      H1       30  20  10  28     0    -138.886     0.000   0.000   0.000   0.000
 C3   C4 #5      O4 #6      C5       30  20   6   3     0    -178.329     0.001   0.000   0.000   0.400
 C3   C10 #13    C11 #14    H111     30   2   1   5     0      -0.942    -0.650   0.000   0.000  -0.650
 C3   C10 #13    C11 #14    H112     30   2   1   5     0     119.342    -0.650   0.000   0.000  -0.650
 C3   C10 #13    C11 #14    H113     30   2   1   5     0    -121.037    -0.650   0.000   0.000  -0.650
 C3   C10 #13    C12 #15    H121     30   2   1   5     0      -1.749    -0.649   0.000   0.000  -0.650
 C3   C10 #13    C12 #15    H122     30   2   1   5     0     118.489    -0.649   0.000   0.000  -0.650
 C3   C10 #13    C12 #15    H123     30   2   1   5     0    -121.704    -0.649   0.000   0.000  -0.650
 C4   C3 #4      C10 #13    C11      20  30   2   1     0    -179.053     0.003   0.000  12.000   0.000
 C4   C3 #4      C10 #13    C12      20  30   2   1     0       1.103     0.004   0.000  12.000   0.000
 C4   O4 #6      C5 #7      O5       20   6   3   7     0      -2.097     0.310   0.700   6.500  -0.400
 C4   O4 #6      C5 #7      C6       20   6   3   1     0     178.209     0.005   0.000   5.500   0.000
 O4   C4 #5      N1 #1      H1        6  20  10  28     0     107.082     0.000   0.000   0.000   0.000
 O4   C4 #5      C3 #4      C10       6  20  30   2     0     -54.613     0.000   0.000   0.000   0.000
 O4   C5 #7      C6 #9      C7        6   3   1   1     0     179.696     0.000  -0.117  -0.333   0.202
 O4   C5 #7      C6 #9      C8        6   3   1   1     0      60.237    -0.338  -0.117  -0.333   0.202
 O4   C5 #7      C6 #9      C9        6   3   1   1     0     -60.865    -0.341  -0.117  -0.333   0.202
 C5   O4 #6      C4 #5      H4        3   6  20   5     0      49.934     0.027   0.000   0.000   0.400
 C5   C6 #9      C7 #10     H71       3   1   1   5     0     -59.828    -0.149  -0.256   0.058   0.000
 C5   C6 #9      C7 #10     H72       3   1   1   5     0     179.979     0.000  -0.256   0.058   0.000
 C5   C6 #9      C7 #10     H73       3   1   1   5     0      59.784    -0.149  -0.256   0.058   0.000
 C5   C6 #9      C8 #11     H81       3   1   1   5     0     176.665     0.000  -0.256   0.058   0.000
 C5   C6 #9      C8 #11     H82       3   1   1   5     0     -63.209    -0.139  -0.256   0.058   0.000
 C5   C6 #9      C8 #11     H83       3   1   1   5     0      56.349    -0.159  -0.256   0.058   0.000
 C5   C6 #9      C9 #12     H91       3   1   1   5     0     -56.383    -0.159  -0.256   0.058   0.000
 C5   C6 #9      C9 #12     H92       3   1   1   5     0      63.170    -0.140  -0.256   0.058   0.000
 C5   C6 #9      C9 #12     H93       3   1   1   5     0    -176.696     0.000  -0.256   0.058   0.000
 O5   C5 #7      C6 #9      C7        7   3   1   1     0       0.006     1.150   0.825   0.139   0.325
 O5   C5 #7      C6 #9      C8        7   3   1   1     0    -119.454     0.640   0.825   0.139   0.325
 O5   C5 #7      C6 #9      C9        7   3   1   1     0     119.444     0.640   0.825   0.139   0.325
 C7   C6 #9      C8 #11     H81       1   1   1   5     0      56.930     0.053   0.639  -0.630   0.264
 C7   C6 #9      C8 #11     H82       1   1   1   5     0     177.056     0.000   0.639  -0.630   0.264
 C7   C6 #9      C8 #11     H83       1   1   1   5     0     -63.386    -0.039   0.639  -0.630   0.264
 C7   C6 #9      C9 #12     H91       1   1   1   5     0      63.330    -0.038   0.639  -0.630   0.264
 C7   C6 #9      C9 #12     H92       1   1   1   5     0    -177.117     0.000   0.639  -0.630   0.264
 C7   C6 #9      C9 #12     H93       1   1   1   5     0     -56.984     0.052   0.639  -0.630   0.264
 C8   C6 #9      C7 #10     H71       1   1   1   5     0      59.882     0.008   0.639  -0.630   0.264
 C8   C6 #9      C7 #10     H72       1   1   1   5     0     -60.311     0.002   0.639  -0.630   0.264
 C8   C6 #9      C7 #10     H73       1   1   1   5     0     179.494     0.000   0.639  -0.630   0.264
 C8   C6 #9      C9 #12     H91       1   1   1   5     0    -176.893     0.000   0.639  -0.630   0.264
 C8   C6 #9      C9 #12     H92       1   1   1   5     0     -57.340     0.047   0.639  -0.630   0.264
 C8   C6 #9      C9 #12     H93       1   1   1   5     0      62.794    -0.031   0.639  -0.630   0.264
 C9   C6 #9      C7 #10     H71       1   1   1   5     0    -179.490     0.000   0.639  -0.630   0.264
 C9   C6 #9      C7 #10     H72       1   1   1   5     0      60.316     0.002   0.639  -0.630   0.264
 C9   C6 #9      C7 #10     H73       1   1   1   5     0     -59.878     0.009   0.639  -0.630   0.264
 C9   C6 #9      C8 #11     H81       1   1   1   5     0     -62.849    -0.032   0.639  -0.630   0.264
 C9   C6 #9      C8 #11     H82       1   1   1   5     0      57.277     0.048   0.639  -0.630   0.264
 C9   C6 #9      C8 #11     H83       1   1   1   5     0     176.835     0.000   0.639  -0.630   0.264
 C10  C3 #4      C4 #5      H4        2  30  20   5     0      76.131     0.000   0.000   0.000   0.000
 C11  C10 #13    C12 #15    H121      1   2   1   5     0     178.394     0.000   0.000  -0.184   0.220
 C11  C10 #13    C12 #15    H122      1   2   1   5     0     -61.368    -0.141   0.000  -0.184   0.220
 C11  C10 #13    C12 #15    H123      1   2   1   5     0      58.439    -0.133   0.000  -0.184   0.220
 C12  C10 #13    C11 #14    H111      1   2   1   5     0     178.914     0.000   0.000  -0.184   0.220
 C12  C10 #13    C11 #14    H112      1   2   1   5     0     -60.802    -0.140   0.000  -0.184   0.220
 C12  C10 #13    C11 #14    H113      1   2   1   5     0      58.819    -0.134   0.000  -0.184   0.220
 H1   N1 #1      C4 #5      H4       28  10  20   5     0     -24.309     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.1950


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -61.891    15.565    42.443   -26.878   -74.442    -3.014

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      O2 #3       3.238    0.057    0.402   -0.344  -26.808  3.747  0.067 
 O4 #6      C2 #2       3.193    0.144    0.559   -0.416  -21.959  3.799  0.067 
 C5 #7      N1 #1       3.115    0.501    1.138   -0.638  -33.964  3.938  0.070 
 C5 #7      C2 #2       4.187   -0.062    0.036   -0.098   36.204  3.984  0.068 
 C5 #7      C3 #4       3.698   -0.021    0.239   -0.260  -10.510  4.095  0.067 
 O5 #8      N1 #1       3.184    0.084    0.466   -0.382   38.330  3.717  0.070 
 O5 #8      C3 #4       4.165   -0.054    0.027   -0.081   10.778  3.916  0.061 
 O5 #8      C4 #5       2.658    2.031    3.254   -1.223  -32.549  3.747  0.067 
 C6 #9      N1 #1       4.445   -0.047    0.013   -0.061   -2.952  3.914  0.070 
 C6 #9      C4 #5       3.705   -0.056    0.146   -0.202    2.512  3.938  0.068 
 C7 #10     O4 #6       3.714   -0.068    0.083   -0.150    0.000  3.771  0.068 
 C7 #10     O5 #8       2.780    1.189    2.107   -0.918    0.000  3.747  0.067 
 C8 #11     C4 #5       4.213   -0.059    0.028   -0.087    0.000  3.938  0.068 
 C8 #11     O4 #6       2.876    0.844    1.630   -0.786    0.000  3.771  0.068 
 C8 #11     O5 #8       3.471   -0.045    0.174   -0.219    0.000  3.747  0.067 
 C9 #12     C4 #5       4.192   -0.060    0.030   -0.090    0.000  3.938  0.068 
 C9 #12     O4 #6       2.881    0.823    1.600   -0.777    0.000  3.771  0.068 
 C9 #12     O5 #8       3.471   -0.045    0.174   -0.219    0.000  3.747  0.067 
 C10 #13    N1 #1       3.355    0.210    0.675   -0.465   11.756  4.055  0.068 
 C10 #13    O2 #3       3.298    0.124    0.496   -0.372   10.407  3.916  0.061 
 C10 #13    O4 #6       3.263    0.186    0.609   -0.424    7.524  3.936  0.063 
 C10 #13    C5 #7       4.579   -0.049    0.016   -0.064  -11.602  4.095  0.067 
 C11 #14    N1 #1       4.331   -0.053    0.019   -0.072   -6.862  3.914  0.070 
 C11 #14    C2 #2       3.213    0.315    0.842   -0.528    7.395  3.961  0.068 
 C11 #14    O2 #3       3.403   -0.028    0.221   -0.249   -7.575  3.747  0.067 
 C11 #14    C4 #5       4.000   -0.067    0.055   -0.122    5.277  3.938  0.068 
 C12 #15    N1 #1       4.384   -0.050    0.016   -0.066   -6.779  3.914  0.070 
 C12 #15    C2 #2       3.927   -0.068    0.076   -0.143    6.067  3.961  0.068 
 C12 #15    C4 #5       3.282    0.178    0.621   -0.443    6.414  3.938  0.068 
 C12 #15    O4 #6       3.422   -0.027    0.228   -0.256   -5.391  3.771  0.068 
 H1 #16     C3 #4       2.923    0.035    0.203   -0.169   -7.439  3.403  0.031 
 H1 #16     C5 #7       3.514   -0.029    0.014   -0.043   22.720  3.299  0.033 
 H4 #17     C2 #2       2.698    0.486    0.862   -0.376    0.000  3.633  0.027 
 H4 #17     C5 #7       2.604    0.746    1.219   -0.473    0.000  3.633  0.027 
 H4 #17     O5 #8       2.523    0.398    0.795   -0.396    0.000  3.280  0.036 
 H4 #17     C10 #13     3.185    0.054    0.207   -0.153    0.000  3.793  0.025 
 H4 #17     C12 #15     3.594   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H4 #17     H1 #16      2.527   -0.008    0.073   -0.081    0.000  2.792  0.021 
 H71 #18    C5 #7       2.760    0.360    0.685   -0.326    0.000  3.633  0.027 
 H71 #18    O5 #8       2.736    0.093    0.328   -0.235    0.000  3.280  0.036 
 H71 #18    C8 #11      2.755    0.332    0.649   -0.318    0.000  3.599  0.028 
 H71 #18    C9 #12      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H72 #19    C5 #7       3.471   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H72 #19    C8 #11      2.759    0.325    0.639   -0.315    0.000  3.599  0.028 
 H72 #19    C9 #12      2.759    0.325    0.639   -0.315    0.000  3.599  0.028 
 H73 #20    C5 #7       2.760    0.360    0.686   -0.326    0.000  3.633  0.027 
 H73 #20    O5 #8       2.736    0.093    0.329   -0.235    0.000  3.280  0.036 
 H73 #20    C8 #11      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H73 #20    C9 #12      2.755    0.332    0.649   -0.318    0.000  3.599  0.028 
 H81 #21    C5 #7       3.468   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H81 #21    C7 #10      2.730    0.376    0.713   -0.337    0.000  3.599  0.028 
 H81 #21    C9 #12      2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 H81 #21    H71 #18     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H81 #21    H72 #19     2.532    0.031    0.153   -0.122    0.000  2.970  0.022 
 H82 #22    O4 #6       2.613    0.281    0.618   -0.337    0.000  3.325  0.035 
 H82 #22    C5 #7       2.791    0.309    0.612   -0.303    0.000  3.633  0.027 
 H82 #22    C7 #10      3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H82 #22    C9 #12      2.764    0.315    0.626   -0.310    0.000  3.599  0.028 
 H83 #23    O4 #6       3.198   -0.033    0.058   -0.091    0.000  3.325  0.035 
 H83 #23    C5 #7       2.727    0.424    0.776   -0.352    0.000  3.633  0.027 
 H83 #23    O5 #8       3.424   -0.034    0.021   -0.055    0.000  3.280  0.036 
 H83 #23    C7 #10      2.780    0.291    0.590   -0.299    0.000  3.599  0.028 
 H83 #23    C9 #12      3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H83 #23    H71 #18     2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H91 #24    O4 #6       3.206   -0.034    0.056   -0.089    0.000  3.325  0.035 
 H91 #24    C5 #7       2.726    0.425    0.778   -0.353    0.000  3.633  0.027 
 H91 #24    O5 #8       3.423   -0.034    0.021   -0.055    0.000  3.280  0.036 
 H91 #24    C7 #10      2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H91 #24    C8 #11      3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H91 #24    H72 #19     3.151   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H91 #24    H73 #20     2.581    0.014    0.122   -0.107    0.000  2.970  0.022 
 H92 #25    C4 #5       3.884   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H92 #25    O4 #6       2.618    0.273    0.606   -0.333    0.000  3.325  0.035 
 H92 #25    C5 #7       2.789    0.311    0.615   -0.304    0.000  3.633  0.027 
 H92 #25    C7 #10      3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H92 #25    C8 #11      2.765    0.315    0.625   -0.310    0.000  3.599  0.028 
 H92 #25    H81 #21     3.143   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H92 #25    H82 #22     2.556    0.022    0.137   -0.115    0.000  2.970  0.022 
 H93 #26    C5 #7       3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H93 #26    C7 #10      2.730    0.375    0.712   -0.336    0.000  3.599  0.028 
 H93 #26    C8 #11      2.802    0.258    0.543   -0.285    0.000  3.599  0.028 
 H93 #26    H72 #19     2.532    0.031    0.152   -0.122    0.000  2.970  0.022 
 H93 #26    H73 #20     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H93 #26    H81 #21     2.639    0.000    0.093   -0.093    0.000  2.970  0.022 
 H93 #26    H82 #22     3.141   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H111 #27   C2 #2       2.830    0.251    0.528   -0.277    0.000  3.633  0.027 
 H111 #27   O2 #3       2.658    0.170    0.453   -0.283    0.000  3.280  0.036 
 H111 #27   C3 #4       2.663    0.842    1.325   -0.483    0.000  3.793  0.025 
 H111 #27   C12 #15     3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H112 #28   C3 #4       3.211    0.043    0.188   -0.145    0.000  3.793  0.025 
 H112 #28   C12 #15     2.798    0.264    0.552   -0.287    0.000  3.599  0.028 
 H113 #29   C3 #4       3.220    0.040    0.182   -0.143    0.000  3.793  0.025 
 H113 #29   C12 #15     2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H121 #30   C3 #4       2.648    0.896    1.396   -0.500    0.000  3.793  0.025 
 H121 #30   C4 #5       2.879    0.167    0.406   -0.239    0.000  3.599  0.028 
 H121 #30   O4 #6       2.771    0.093    0.324   -0.231    0.000  3.325  0.035 
 H121 #30   C5 #7       3.800   -0.026    0.015   -0.041    0.000  3.633  0.027 
 H121 #30   C8 #11      3.863   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H121 #30   C11 #14     3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H121 #30   H4 #17      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H121 #30   H82 #22     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H122 #31   C3 #4       3.202    0.047    0.195   -0.148    0.000  3.793  0.025 
 H122 #31   C11 #14     2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H122 #31   H113 #29    2.610    0.007    0.107   -0.100    0.000  2.970  0.022 
 H123 #32   C3 #4       3.219    0.040    0.183   -0.143    0.000  3.793  0.025 
 H123 #32   C11 #14     2.781    0.290    0.589   -0.299    0.000  3.599  0.028 
 H123 #32   H112 #28    2.602    0.009    0.111   -0.102    0.000  2.970  0.022 
 H123 #32   H113 #29    3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIMYIH10

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          19
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1        63    C3 #2        64    C4 #3        64    C5 #4        63
 C6 #5        37    C7 #6        37    C8 #7        37    C9 #8        37
 C10 #9       37    C11 #10      37    N1 #11       45    N2 #12       45
 O1 #13       32    O2 #14       32    O3 #15       32    O4 #16       32
 O5 #17       32    O6 #18       32    S1 #19       44    S2 #20       18
 H4 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       C5A    C3 #2       C5B    C4 #3       C5B    C5 #4       C5A 
 C6 #5       CB     C7 #6       CB     C8 #7       CB     C9 #8       CB  
 C10 #9      CB     C11 #10     CB     N1 #11      NO2    N2 #12      NO2 
 O1 #13      O2N    O2 #14      O2N    O3 #15      O2N    O4 #16      O2N 
 O5 #17      O2S    O6 #18      O2S    S1 #19      STHI   S2 #20      SO2 
 H4 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1     -0.022    C3 #2      0.079    C4 #3     -0.150    C5 #4      0.120
 C6 #5     -0.009    C7 #6     -0.150    C8 #7     -0.150    C9 #8     -0.150
 C10 #9    -0.150    C11 #10   -0.150    N1 #11     0.961    N2 #12     0.960
 O1 #13    -0.520    O2 #14    -0.520    O3 #15    -0.520    O4 #16    -0.520
 O5 #17    -0.650    O6 #18    -0.650    S1 #19    -0.080    S2 #20     1.371
 H4 #21     0.150    H7 #22     0.150    H8 #23     0.150    H9 #24     0.150
 H10 #25    0.150    H11 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    C3 #2      0.000    C4 #3      0.000    C5 #4      0.000
 C6 #5      0.000    C7 #6      0.000    C8 #7      0.000    C9 #8      0.000
 C10 #9     0.000    C11 #10    0.000    N1 #11     0.000    N2 #12     0.000
 O1 #13     0.000    O2 #14     0.000    O3 #15     0.000    O4 #16     0.000
 O5 #17     0.000    O6 #18     0.000    S1 #19     0.000    S2 #20     0.000
 H4 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     61.29056
 
 Bond Stretching          2.11288
 Angle Bending            6.71515
 Out-of-Plane Bending     0.16393
 Stretch-Bend             0.11183
 Bond Torsion
     Rotatable Bonds     -1.00618
     Ring Bonds           0.24032
     Total Torsion       -0.76586
 Nonbonded
     vdW Repulsion       57.34844
     vdW Attraction     -33.06290
     Net vdW             24.28554
 Electrostatic           28.66708
 
     RMS gradient =  2.02E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      C3 #2         63   64     0      1.383    1.377    0.006     0.016     7.118
 C2 #1      S1 #19        63   44     0      1.718    1.717    0.001     0.000     3.589
 C2 #1      S2 #20        63   18     0      1.780    1.749    0.031     0.223     3.524
 C3 #2      C4 #3         64   64     0      1.433    1.418    0.015     0.069     4.313
 C3 #2      N1 #11        64   45     0      1.435    1.413    0.022     0.168     5.076
 C4 #3      C5 #4         64   63     0      1.377    1.377    0.000     0.000     7.118
 C4 #3      H4 #21        64    5     0      1.086    1.080    0.006     0.015     5.506
 C5 #4      N2 #12        63   45     0      1.442    1.411    0.031     0.328     5.119
 C5 #4      S1 #19        63   44     0      1.697    1.717   -0.020     0.103     3.589
 C6 #5      C7 #6         37   37     0      1.399    1.374    0.025     0.243     5.573
 C6 #5      C11 #10       37   37     0      1.397    1.374    0.023     0.200     5.573
 C6 #5      S2 #20        37   18     0      1.769    1.770   -0.001     0.000     3.281
 C7 #6      C8 #7         37   37     0      1.395    1.374    0.021     0.166     5.573
 C7 #6      H7 #22        37    5     0      1.088    1.084    0.004     0.006     5.306
 C8 #7      C9 #8         37   37     0      1.396    1.374    0.022     0.178     5.573
 C8 #7      H8 #23        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #8      C10 #9        37   37     0      1.396    1.374    0.022     0.180     5.573
 C9 #8      H9 #24        37    5     0      1.088    1.084    0.004     0.006     5.306
 C10 #9     C11 #10       37   37     0      1.395    1.374    0.021     0.167     5.573
 C10 #9     H10 #25       37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #10    H11 #26       37    5     0      1.089    1.084    0.005     0.008     5.306
 N1 #11     O1 #13        45   32     0      1.235    1.233    0.002     0.002     9.420
 N1 #11     O2 #14        45   32     0      1.235    1.233    0.002     0.002     9.420
 N2 #12     O3 #15        45   32     0      1.237    1.233    0.004     0.013     9.420
 N2 #12     O4 #16        45   32     0      1.236    1.233    0.003     0.007     9.420
 O5 #17     S2 #20        32   18     0      1.449    1.450   -0.001     0.001    10.748
 O6 #18     S2 #20        32   18     0      1.448    1.450   -0.002     0.002    10.748

      TOTAL BOND STRAIN ENERGY =     2.1129


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      S1    64   63   44    0     110.918    108.480      2.438      0.109      0.853
 C3   C2 #1      S2    64   63   18    0     132.298    135.028     -2.730      0.123      0.740
 S1   C2 #1      S2    44   63   18    0     116.772    116.077      0.695      0.012      1.110
 C2   C3 #2      C4    63   64   64    0     112.706    108.239      4.467      0.367      0.866
 C2   C3 #2      N1    63   64   45    0     123.223    120.063      3.160      0.210      0.981
 C4   C3 #2      N1    64   64   45    0     124.071    123.014      1.057      0.022      0.921
 C3   C4 #3      C5    64   64   63    0     111.177    108.239      2.938      0.161      0.866
 C3   C4 #3      H4    64   64    5    0     124.634    127.405     -2.771      0.094      0.546
 C5   C4 #3      H4    63   64    5    0     124.182    126.170     -1.988      0.044      0.501
 C4   C5 #4      N2    64   63   45    0     126.523    122.725      3.798      0.289      0.940
 C4   C5 #4      S1    64   63   44    0     112.735    108.480      4.255      0.329      0.853
 N2   C5 #4      S1    45   63   44    0     120.741    114.633      6.108      0.881      1.125
 C7   C6 #5      C11   37   37   37    0     120.647    119.977      0.670      0.007      0.669
 C7   C6 #5      S2    37   37   18    0     119.170    113.991      5.179      0.583      1.029
 C11  C6 #5      S2    37   37   18    0     120.143    113.991      6.152      0.817      1.029
 C6   C7 #6      C8    37   37   37    0     119.501    119.977     -0.476      0.003      0.669
 C6   C7 #6      H7    37   37    5    0     121.127    120.571      0.556      0.004      0.563
 C8   C7 #6      H7    37   37    5    0     119.364    120.571     -1.207      0.018      0.563
 C7   C8 #7      C9    37   37   37    0     120.015    119.977      0.038      0.000      0.669
 C7   C8 #7      H8    37   37    5    0     120.111    120.571     -0.460      0.003      0.563
 C9   C8 #7      H8    37   37    5    0     119.871    120.571     -0.700      0.006      0.563
 C8   C9 #8      C10   37   37   37    0     120.251    119.977      0.274      0.001      0.669
 C8   C9 #8      H9    37   37    5    0     119.918    120.571     -0.653      0.005      0.563
 C10  C9 #8      H9    37   37    5    0     119.827    120.571     -0.744      0.007      0.563
 C9   C10 #9     C11   37   37   37    0     120.104    119.977      0.127      0.000      0.669
 C9   C10 #9     H10   37   37    5    0     119.978    120.571     -0.593      0.004      0.563
 C11  C10 #9     H10   37   37    5    0     119.918    120.571     -0.653      0.005      0.563
 C6   C11 #10    C10   37   37   37    0     119.459    119.977     -0.518      0.004      0.669
 C6   C11 #10    H11   37   37    5    0     121.183    120.571      0.612      0.005      0.563
 C10  C11 #10    H11   37   37    5    0     119.357    120.571     -1.214      0.018      0.563
 C3   N1 #11     O1    64   45   32    0     116.442    116.908     -0.466      0.006      1.330
 C3   N1 #11     O2    64   45   32    0     116.377    116.908     -0.531      0.008      1.330
 O1   N1 #11     O2    32   45   32    0     127.032    128.036     -1.004      0.033      1.467
 C5   N2 #12     O3    63   45   32    0     115.998    116.765     -0.767      0.017      1.335
 C5   N2 #12     O4    63   45   32    0     118.270    116.765      1.505      0.066      1.335
 O3   N2 #12     O4    32   45   32    0     125.731    128.036     -2.305      0.174      1.467
 C2   S1 #19     C5    63   44   63    0      92.384     88.495      3.889      0.633      1.962
 C2   S2 #20     C6    63   18   37    0     106.369    102.735      3.634      0.339      1.202
 C2   S2 #20     O5    63   18   32    0     106.491    103.212      3.279      0.362      1.571
 C2   S2 #20     O6    63   18   32    0     104.087    103.212      0.875      0.026      1.571
 C6   S2 #20     O5    37   18   32    0     108.226    105.280      2.946      0.279      1.497
 C6   S2 #20     O6    37   18   32    0     109.771    105.280      4.491      0.641      1.497
 O5   S2 #20     O6    32   18   32    0     120.911    120.924     -0.013      0.000      1.569

     TOTAL ANGLE STRAIN ENERGY =     6.7151


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      S1    64   63   44    0     110.918      2.438      0.006      0.015      0.426
 S1   C2 #1      C3    44   63   64    0     110.918      2.438      0.001      0.004      0.581
 C3   C2 #1      S2    64   63   18    0     132.298     -2.730      0.006     -0.012      0.300
 S2   C2 #1      C3    18   63   64    0     132.298     -2.730      0.031     -0.105      0.500
 S1   C2 #1      S2    44   63   18    0     116.772      0.695      0.001      0.001      0.500
 S2   C2 #1      S1    18   63   44    0     116.772      0.695      0.031      0.027      0.500
 C2   C3 #2      C4    63   64   64    0     112.706      4.467      0.006      0.013      0.206
 C4   C3 #2      C2    64   64   63    0     112.706      4.467      0.015      0.005      0.030
 C2   C3 #2      N1    63   64   45    0     123.223      3.160      0.006      0.014      0.300
 N1   C3 #2      C2    45   64   63    0     123.223      3.160      0.022      0.052      0.300
 C4   C3 #2      N1    64   64   45    0     124.071      1.057      0.015      0.012      0.300
 N1   C3 #2      C4    45   64   64    0     124.071      1.057      0.022      0.017      0.300
 C3   C4 #3      C5    64   64   63    0     111.177      2.938      0.015      0.003      0.030
 C5   C4 #3      C3    63   64   64    0     111.177      2.938      0.000      0.000      0.206
 C3   C4 #3      H4    64   64    5    0     124.634     -2.771      0.015     -0.039      0.369
 H4   C4 #3      C3     5   64   64    0     124.634     -2.771      0.006     -0.004      0.085
 C5   C4 #3      H4    63   64    5    0     124.182     -1.988      0.000      0.000      0.345
 H4   C4 #3      C5     5   64   63    0     124.182     -1.988      0.006     -0.003      0.086
 C4   C5 #4      N2    64   63   45    0     126.523      3.798      0.000      0.001      0.300
 N2   C5 #4      C4    45   63   64    0     126.523      3.798      0.031      0.088      0.300
 C4   C5 #4      S1    64   63   44    0     112.735      4.255      0.000      0.001      0.426
 S1   C5 #4      C4    44   63   64    0     112.735      4.255     -0.020     -0.122      0.581
 N2   C5 #4      S1    45   63   44    0     120.741      6.108      0.031      0.142      0.300
 S1   C5 #4      N2    44   63   45    0     120.741      6.108     -0.020     -0.150      0.500
 C7   C6 #5      C11   37   37   37    0     120.647      0.670      0.025     -0.017     -0.411
 C11  C6 #5      C7    37   37   37    0     120.647      0.670      0.023     -0.016     -0.411
 C7   C6 #5      S2    37   37   18    0     119.170      5.179      0.025      0.098      0.300
 S2   C6 #5      C7    18   37   37    0     119.170      5.179     -0.001     -0.004      0.500
 C11  C6 #5      S2    37   37   18    0     120.143      6.152      0.023      0.106      0.300
 S2   C6 #5      C11   18   37   37    0     120.143      6.152     -0.001     -0.005      0.500
 C6   C7 #6      C8    37   37   37    0     119.501     -0.476      0.025      0.012     -0.411
 C8   C7 #6      C6    37   37   37    0     119.501     -0.476      0.021      0.010     -0.411
 C6   C7 #6      H7    37   37    5    0     121.127      0.556      0.025      0.009      0.250
 H7   C7 #6      C6     5   37   37    0     121.127      0.556      0.004      0.002      0.279
 C8   C7 #6      H7    37   37    5    0     119.364     -1.207      0.021     -0.016      0.250
 H7   C7 #6      C8     5   37   37    0     119.364     -1.207      0.004     -0.003      0.279
 C7   C8 #7      C9    37   37   37    0     120.015      0.038      0.021     -0.001     -0.411
 C9   C8 #7      C7    37   37   37    0     120.015      0.038      0.022     -0.001     -0.411
 C7   C8 #7      H8    37   37    5    0     120.111     -0.460      0.021     -0.006      0.250
 H8   C8 #7      C7     5   37   37    0     120.111     -0.460      0.004     -0.001      0.279
 C9   C8 #7      H8    37   37    5    0     119.871     -0.700      0.022     -0.009      0.250
 H8   C8 #7      C9     5   37   37    0     119.871     -0.700      0.004     -0.002      0.279
 C8   C9 #8      C10   37   37   37    0     120.251      0.274      0.022     -0.006     -0.411
 C10  C9 #8      C8    37   37   37    0     120.251      0.274      0.022     -0.006     -0.411
 C8   C9 #8      H9    37   37    5    0     119.918     -0.653      0.022     -0.009      0.250
 H9   C9 #8      C8     5   37   37    0     119.918     -0.653      0.004     -0.002      0.279
 C10  C9 #8      H9    37   37    5    0     119.827     -0.744      0.022     -0.010      0.250
 H9   C9 #8      C10    5   37   37    0     119.827     -0.744      0.004     -0.002      0.279
 C9   C10 #9     C11   37   37   37    0     120.104      0.127      0.022     -0.003     -0.411
 C11  C10 #9     C9    37   37   37    0     120.104      0.127      0.021     -0.003     -0.411
 C9   C10 #9     H10   37   37    5    0     119.978     -0.593      0.022     -0.008      0.250
 H10  C10 #9     C9     5   37   37    0     119.978     -0.593      0.004     -0.002      0.279
 C11  C10 #9     H10   37   37    5    0     119.918     -0.653      0.021     -0.009      0.250
 H10  C10 #9     C11    5   37   37    0     119.918     -0.653      0.004     -0.002      0.279
 C6   C11 #10    C10   37   37   37    0     119.459     -0.518      0.023      0.012     -0.411
 C10  C11 #10    C6    37   37   37    0     119.459     -0.518      0.021      0.011     -0.411
 C6   C11 #10    H11   37   37    5    0     121.183      0.612      0.023      0.009      0.250
 H11  C11 #10    C6     5   37   37    0     121.183      0.612      0.005      0.002      0.279
 C10  C11 #10    H11   37   37    5    0     119.357     -1.214      0.021     -0.016      0.250
 H11  C11 #10    C10    5   37   37    0     119.357     -1.214      0.005     -0.004      0.279
 C3   N1 #11     O1    64   45   32    0     116.442     -0.466      0.022     -0.008      0.300
 O1   N1 #11     C3    32   45   64    0     116.442     -0.466      0.002     -0.001      0.300
 C3   N1 #11     O2    64   45   32    0     116.377     -0.531      0.022     -0.009      0.300
 O2   N1 #11     C3    32   45   64    0     116.377     -0.531      0.002     -0.001      0.300
 O1   N1 #11     O2    32   45   32    0     127.032     -1.004      0.002     -0.001      0.300
 O2   N1 #11     O1    32   45   32    0     127.032     -1.004      0.002     -0.001      0.300
 C5   N2 #12     O3    63   45   32    0     115.998     -0.767      0.031     -0.018      0.300
 O3   N2 #12     C5    32   45   63    0     115.998     -0.767      0.004     -0.003      0.300
 C5   N2 #12     O4    63   45   32    0     118.270      1.505      0.031      0.035      0.300
 O4   N2 #12     C5    32   45   63    0     118.270      1.505      0.003      0.004      0.300
 O3   N2 #12     O4    32   45   32    0     125.731     -2.305      0.004     -0.008      0.300
 O4   N2 #12     O3    32   45   32    0     125.731     -2.305      0.003     -0.005      0.300
 C2   S1 #19     C5    63   44   63    0      92.384      3.889      0.001      0.007      0.591
 C5   S1 #19     C2    63   44   63    0      92.384      3.889     -0.020     -0.113      0.591
 C2   S2 #20     C6    63   18   37    0     106.369      3.634      0.031      0.084      0.300
 C6   S2 #20     C2    37   18   63    0     106.369      3.634     -0.001     -0.002      0.300
 C2   S2 #20     O5    63   18   32    0     106.491      3.279      0.031      0.076      0.300
 O5   S2 #20     C2    32   18   63    0     106.491      3.279     -0.001     -0.002      0.300
 C2   S2 #20     O6    63   18   32    0     104.087      0.875      0.031      0.020      0.300
 O6   S2 #20     C2    32   18   63    0     104.087      0.875     -0.002     -0.001      0.300
 C6   S2 #20     O5    37   18   32    0     108.226      2.946     -0.001     -0.001      0.300
 O5   S2 #20     C6    32   18   37    0     108.226      2.946     -0.001     -0.002      0.300
 C6   S2 #20     O6    37   18   32    0     109.771      4.491     -0.001     -0.002      0.300
 O6   S2 #20     C6    32   18   37    0     109.771      4.491     -0.002     -0.006      0.300
 O5   S2 #20     O6    32   18   32    0     120.911     -0.013     -0.001      0.000      0.404
 O6   S2 #20     O5    32   18   32    0     120.911     -0.013     -0.002      0.000      0.404

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1118


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C2   S1   S2 #20        64 63 44 18         1.000       0.001      0.050
 C3   C2   S2   S1 #19        64 63 18 44        -1.263       0.002      0.050
 S1   C2   S2   C3 #2         44 63 18 64         1.046       0.001      0.050
 C2   C3   C4   N1 #11        63 64 64 45        -0.128       0.000      0.040
 C2   C3   N1   C4 #3         63 64 45 64         0.141       0.000      0.040
 C4   C3   N1   C2 #1         64 64 45 63        -0.143       0.000      0.040
 C3   C4   C5   H4 #21        64 64 63  5         0.766       0.000      0.006
 C3   C4   H4   C5 #4         64 64  5 63        -0.868       0.000      0.006
 C5   C4   H4   C3 #2         63 64  5 64         0.864       0.000      0.006
 C4   C5   N2   S1 #19        64 63 45 44        -0.432       0.000      0.050
 C4   C5   S1   N2 #12        64 63 44 45         0.376       0.000      0.050
 N2   C5   S1   C4 #3         45 63 44 64        -0.404       0.000      0.050
 C7   C6   C11  S2 #20        37 37 37 18         2.011       0.003      0.035
 C7   C6   S2   C11 #10       37 37 18 37        -1.982       0.003      0.035
 C11  C6   S2   C7 #6         37 37 18 37         2.001       0.003      0.035
 C6   C7   C8   H7 #22        37 37 37  5        -0.823       0.000      0.015
 C6   C7   H7   C8 #7         37 37  5 37         0.836       0.000      0.015
 C8   C7   H7   C6 #5         37 37  5 37        -0.822       0.000      0.015
 C7   C8   C9   H8 #23        37 37 37  5        -0.561       0.000      0.015
 C7   C8   H8   C9 #8         37 37  5 37         0.561       0.000      0.015
 C9   C8   H8   C7 #6         37 37  5 37        -0.560       0.000      0.015
 C8   C9   C10  H9 #24        37 37 37  5        -0.593       0.000      0.015
 C8   C9   H9   C10 #9        37 37  5 37         0.591       0.000      0.015
 C10  C9   H9   C8 #7         37 37  5 37        -0.591       0.000      0.015
 C9   C10  C11  H10 #25       37 37 37  5        -0.261       0.000      0.015
 C9   C10  H10  C11 #10       37 37  5 37         0.260       0.000      0.015
 C11  C10  H10  C9 #8         37 37  5 37        -0.260       0.000      0.015
 C6   C11  C10  H11 #26       37 37 37  5        -0.209       0.000      0.015
 C6   C11  H11  C10 #9        37 37  5 37         0.213       0.000      0.015
 C10  C11  H11  C6 #5         37 37  5 37        -0.209       0.000      0.015
 C3   N1   O1   O2 #14        64 45 32 32        -3.696       0.045      0.150
 C3   N1   O2   O1 #13        64 45 32 32         3.694       0.045      0.150
 O1   N1   O2   C3 #2         32 45 32 64        -4.146       0.057      0.150
 C5   N2   O3   O4 #16        63 45 32 32        -0.438       0.001      0.150
 C5   N2   O4   O3 #15        63 45 32 32         0.447       0.001      0.150
 O3   N2   O4   C5 #4         32 45 32 63        -0.485       0.001      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1639


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   C3 #2      C4 #3      C5       63  64  64  63     0      -2.299     0.011   0.000   7.000   0.000
 C2   C3 #2      C4 #3      H4       63  64  64   5     0     178.632     0.004   0.000   7.000   0.000
 C2   C3 #2      N1 #11     O1       63  64  45  32     0      49.967     1.055   0.000   1.800   0.000
 C2   C3 #2      N1 #11     O2       63  64  45  32     0    -134.160     0.926   0.000   1.800   0.000
 C2   S1 #19     C5 #4      C4       63  44  63  64     0       1.087     0.003   0.000   7.000   0.000
 C2   S1 #19     C5 #4      N2       63  44  63  45     0    -179.351     0.001   0.000   7.000   0.000
 C2   S2 #20     C6 #5      C7       63  18  37  37     0     -78.322    -1.215   0.000  -1.200  -0.300
 C2   S2 #20     C6 #5      C11      63  18  37  37     0     103.969    -1.380   0.000  -1.200  -0.300
 C3   C2 #1      S1 #19     C5       64  63  44  63     0      -2.386     0.012   0.000   7.000   0.000
 C3   C2 #1      S2 #20     C6       64  63  18  37     0     -88.756     0.000   0.000   0.000   0.000
 C3   C2 #1      S2 #20     O5       64  63  18  32     0     155.972     0.000   0.000   0.000   0.000
 C3   C2 #1      S2 #20     O6       64  63  18  32     0      27.169     0.000   0.000   0.000   0.000
 C3   C4 #3      C5 #4      N2       64  64  63  45     0    -179.067     0.002   0.000   7.000   0.000
 C3   C4 #3      C5 #4      S1       64  64  63  44     0       0.465     0.000   0.000   7.000   0.000
 C4   C3 #2      C2 #1      S1       64  64  63  44     0       3.073     0.020   0.000   7.000   0.000
 C4   C3 #2      C2 #1      S2       64  64  63  18     0    -175.575     0.042   0.000   7.000   0.000
 C4   C3 #2      N1 #11     O1       64  64  45  32     0    -130.204     1.050   0.000   1.800   0.000
 C4   C3 #2      N1 #11     O2       64  64  45  32     0      45.670     0.921   0.000   1.800   0.000
 C4   C5 #4      N2 #12     O3       64  63  45  32     0      -1.040     0.001   0.000   1.800   0.000
 C4   C5 #4      N2 #12     O4       64  63  45  32     0     178.463     0.001   0.000   1.800   0.000
 C5   C4 #3      C3 #2      N1       63  64  64  45     0     177.856     0.010   0.000   7.000   0.000
 C5   S1 #19     C2 #1      S2       63  44  63  18     0     176.494     0.026   0.000   7.000   0.000
 C6   C7 #6      C8 #7      C9       37  37  37  37     0       0.539     0.001   0.000   7.000   0.000
 C6   C7 #6      C8 #7      H8       37  37  37   5     0     179.891     0.000   0.000   7.000   0.000
 C6   C11 #10    C10 #9     C9       37  37  37  37     0      -0.745     0.001   0.000   7.000   0.000
 C6   C11 #10    C10 #9     H10      37  37  37   5     0     179.556     0.000   0.000   7.000   0.000
 C6   S2 #20     C2 #1      S1       37  18  63  44     0      92.658     0.000   0.000   0.000   0.000
 C7   C6 #5      C11 #10    C10      37  37  37  37     0       1.749     0.007   0.000   7.000   0.000
 C7   C6 #5      C11 #10    H11      37  37  37   5     0    -178.495     0.005   0.000   7.000   0.000
 C7   C6 #5      S2 #20     O5       37  37  18  32     0      35.770    -0.701  -0.173  -0.965  -0.610
 C7   C6 #5      S2 #20     O6       37  37  18  32     0     169.645    -0.076  -0.173  -0.965  -0.610
 C7   C8 #7      C9 #8      C10      37  37  37  37     0       0.451     0.000   0.000   7.000   0.000
 C7   C8 #7      C9 #8      H9       37  37  37   5     0     179.767     0.000   0.000   7.000   0.000
 C8   C7 #6      C6 #5      C11      37  37  37  37     0      -1.647     0.006   0.000   7.000   0.000
 C8   C7 #6      C6 #5      S2       37  37  37  18     0    -179.344     0.001   0.000   7.000   0.000
 C8   C9 #8      C10 #9     C11      37  37  37  37     0      -0.348     0.000   0.000   7.000   0.000
 C8   C9 #8      C10 #9     H10      37  37  37   5     0     179.351     0.001   0.000   7.000   0.000
 C9   C8 #7      C7 #6      H7       37  37  37   5     0    -178.517     0.005   0.000   7.000   0.000
 C9   C10 #9     C11 #10    H11      37  37  37   5     0     179.495     0.001   0.000   7.000   0.000
 C10  C9 #8      C8 #7      H8       37  37  37   5     0    -178.902     0.003   0.000   7.000   0.000
 C10  C11 #10    C6 #5      S2       37  37  37  18     0     179.423     0.001   0.000   7.000   0.000
 C11  C6 #5      C7 #6      H7       37  37  37   5     0     177.392     0.014   0.000   7.000   0.000
 C11  C6 #5      S2 #20     O5       37  37  18  32     0    -141.938    -0.815  -0.173  -0.965  -0.610
 C11  C6 #5      S2 #20     O6       37  37  18  32     0      -8.064    -0.774  -0.173  -0.965  -0.610
 C11  C10 #9     C9 #8      H9       37  37  37   5     0    -179.664     0.000   0.000   7.000   0.000
 N1   C3 #2      C2 #1      S1       45  64  63  44     0    -177.080     0.018   0.000   7.000   0.000
 N1   C3 #2      C2 #1      S2       45  64  63  18     0       4.272     0.039   0.000   7.000   0.000
 N1   C3 #2      C4 #3      H4       45  64  64   5     0      -1.213     0.003   0.000   7.000   0.000
 N2   C5 #4      C4 #3      H4       45  63  64   5     0       0.006     0.000   0.000   7.000   0.000
 O3   N2 #12     C5 #4      S1       32  45  63  44     0     179.462     0.000   0.000   1.800   0.000
 O4   N2 #12     C5 #4      S1       32  45  63  44     0      -1.035     0.001   0.000   1.800   0.000
 O5   S2 #20     C2 #1      S1       32  18  63  44     0     -22.613     0.000   0.000   0.000   0.000
 O6   S2 #20     C2 #1      S1       32  18  63  44     0    -151.417     0.000   0.000   0.000   0.000
 S1   C5 #4      C4 #3      H4       44  63  64   5     0     179.538     0.000   0.000   7.000   0.000
 S2   C6 #5      C7 #6      H7       18  37  37   5     0      -0.305     0.000   0.000   7.000   0.000
 S2   C6 #5      C11 #10    H11      18  37  37   5     0      -0.821     0.001   0.000   7.000   0.000
 H7   C7 #6      C8 #7      H8        5  37  37   5     0       0.835     0.001   0.000   7.000   0.000
 H8   C8 #7      C9 #8      H9        5  37  37   5     0       0.413     0.000   0.000   7.000   0.000
 H9   C9 #8      C10 #9     H10       5  37  37   5     0       0.035     0.000   0.000   7.000   0.000
 H10  C10 #9     C11 #10    H11       5  37  37   5     0      -0.204     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.7659


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    51.946    24.286    57.348   -33.063    28.667    -1.006

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #5      C3 #2       3.761   -0.013    0.262   -0.275   -0.046  4.193  0.068 
 C7 #6      C2 #1       3.505    0.167    0.602   -0.435    0.231  4.193  0.068 
 C7 #6      C3 #2       4.549   -0.056    0.024   -0.080   -0.856  4.193  0.068 
 C8 #7      C2 #1       4.746   -0.047    0.013   -0.060    0.228  4.193  0.068 
 C9 #8      C6 #5       2.782    4.141    6.048   -1.907    0.119  4.193  0.068 
 C10 #9     C7 #6       2.796    3.938    5.784   -1.845    1.969  4.193  0.068 
 C11 #10    C2 #1       3.769   -0.016    0.256   -0.272    0.215  4.193  0.068 
 C11 #10    C3 #2       4.330   -0.065    0.045   -0.110   -0.898  4.193  0.068 
 C11 #10    C8 #7       2.798    3.911    5.748   -1.837    1.967  4.193  0.068 
 N1 #11     C5 #4       3.687   -0.011    0.272   -0.284    7.687  4.115  0.069 
 N1 #11     C6 #5       4.044   -0.069    0.086   -0.155   -0.702  4.115  0.069 
 N1 #11     C11 #10     4.150   -0.069    0.062   -0.131  -11.397  4.115  0.069 
 N2 #12     C2 #1       3.875   -0.057    0.148   -0.205   -1.340  4.115  0.069 
 N2 #12     C3 #2       3.715   -0.022    0.248   -0.270    5.016  4.115  0.069 
 O1 #13     C2 #1       2.904    1.311    2.260   -0.949    0.964  3.955  0.064 
 O1 #13     C4 #3       3.478    0.019    0.316   -0.297    5.507  3.955  0.064 
 O1 #13     C5 #4       4.497   -0.043    0.012   -0.055   -4.557  3.955  0.064 
 O1 #13     C6 #5       3.464    0.027    0.332   -0.305    0.442  3.955  0.064 
 O1 #13     C10 #9      4.208   -0.057    0.029   -0.086    6.083  3.955  0.064 
 O1 #13     C11 #10     3.219    0.280    0.770   -0.490    7.923  3.955  0.064 
 O2 #14     C2 #1       3.443    0.039    0.356   -0.317    0.816  3.955  0.064 
 O2 #14     C4 #3       2.926    1.196    2.101   -0.905    6.528  3.955  0.064 
 O2 #14     C5 #4       4.214   -0.057    0.028   -0.085   -4.860  3.955  0.064 
 O3 #15     C3 #2       4.204   -0.057    0.029   -0.086   -3.207  3.955  0.064 
 O3 #15     C4 #3       2.804    1.980    3.167   -1.187    6.807  3.955  0.064 
 O4 #16     C2 #1       4.429   -0.046    0.015   -0.061    0.848  3.955  0.064 
 O4 #16     C4 #3       3.595   -0.027    0.212   -0.240    5.330  3.955  0.064 
 O5 #17     C3 #2       3.914   -0.064    0.074   -0.138   -3.227  3.955  0.064 
 O5 #17     C5 #4       4.551   -0.041    0.010   -0.051   -5.630  3.955  0.064 
 O5 #17     C7 #6       3.016    0.802    1.548   -0.746    7.921  3.955  0.064 
 O5 #17     C8 #7       4.373   -0.049    0.017   -0.067    7.321  3.955  0.064 
 O5 #17     C11 #10     3.811   -0.061    0.103   -0.164    6.290  3.955  0.064 
 O6 #18     C3 #2       3.137    0.442    1.020   -0.578   -4.012  3.955  0.064 
 O6 #18     C4 #3       4.498   -0.043    0.012   -0.055    7.119  3.955  0.064 
 O6 #18     C7 #6       3.909   -0.064    0.075   -0.139    6.134  3.955  0.064 
 O6 #18     C10 #9      4.362   -0.050    0.018   -0.068    7.339  3.955  0.064 
 O6 #18     C11 #10     2.970    0.985    1.807   -0.822    8.040  3.955  0.064 
 O6 #18     N1 #11      3.034    0.535    1.191   -0.657  -67.264  3.850  0.070 
 O6 #18     O1 #13      2.927    0.376    0.982   -0.606   37.705  3.620  0.076 
 O6 #18     O2 #14      3.796   -0.070    0.041   -0.112   29.187  3.620  0.076 
 S1 #19     C6 #5       3.846   -0.027    0.515   -0.542    0.046  4.286  0.134 
 S1 #19     C7 #6       3.920   -0.070    0.408   -0.478    1.004  4.286  0.134 
 S1 #19     C8 #7       5.138   -0.069    0.012   -0.081    0.768  4.286  0.134 
 S1 #19     C11 #10     5.034   -0.077    0.016   -0.093    0.784  4.286  0.134 
 S1 #19     N1 #11      3.950   -0.106    0.305   -0.411   -4.786  4.215  0.134 
 S1 #19     O1 #13      4.486   -0.093    0.034   -0.128    3.046  4.075  0.120 
 S1 #19     O2 #14      4.767   -0.070    0.015   -0.086    2.868  4.075  0.120 
 S1 #19     O3 #15      3.840   -0.100    0.254   -0.354    2.664  4.075  0.120 
 S1 #19     O4 #16      2.918    3.290    5.367   -2.077    3.490  4.075  0.120 
 S1 #19     O5 #17      3.023    2.152    3.811   -1.659    4.214  4.075  0.120 
 S1 #19     O6 #18      4.069   -0.120    0.122   -0.242    3.144  4.075  0.120 
 S2 #20     C4 #3       4.095   -0.133    0.136   -0.269  -12.357  4.100  0.133 
 S2 #20     C5 #4       4.182   -0.131    0.104   -0.234    9.682  4.100  0.133 
 S2 #20     C8 #7       4.038   -0.133    0.162   -0.295  -12.529  4.100  0.133 
 S2 #20     C9 #8       4.551   -0.100    0.034   -0.134  -14.842  4.100  0.133 
 S2 #20     C10 #9      4.045   -0.133    0.159   -0.291  -12.508  4.100  0.133 
 S2 #20     N1 #11      3.370    0.303    1.169   -0.865   95.952  4.013  0.139 
 S2 #20     O1 #13      3.298    0.136    0.853   -0.718  -70.706  3.830  0.136 
 S2 #20     O2 #14      4.368   -0.090    0.024   -0.114  -53.585  3.830  0.136 
 H4 #21     C2 #1       3.374    0.000    0.105   -0.105   -0.240  3.793  0.025 
 H4 #21     N1 #11      2.869    0.236    0.508   -0.272   12.297  3.667  0.028 
 H4 #21     N2 #12      2.857    0.252    0.532   -0.280   12.335  3.667  0.028 
 H4 #21     O2 #14      2.890    0.039    0.226   -0.187   -8.810  3.368  0.034 
 H4 #21     O3 #15      2.649    0.271    0.597   -0.327   -9.596  3.368  0.034 
 H4 #21     S1 #19      3.614   -0.026    0.127   -0.154   -0.816  3.929  0.044 
 H7 #22     C2 #1       3.458   -0.012    0.078   -0.090   -0.312  3.793  0.025 
 H7 #22     C9 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H7 #22     C10 #9      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H7 #22     C11 #10     3.420   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H7 #22     O5 #17      2.709    0.186    0.470   -0.283  -11.736  3.368  0.034 
 H7 #22     S1 #19      3.409    0.032    0.256   -0.224   -1.152  3.929  0.044 
 H7 #22     S2 #20      2.890    0.372    0.859   -0.487   17.421  3.643  0.054 
 H8 #23     C6 #5       3.402   -0.005    0.095   -0.100   -0.097  3.793  0.025 
 H8 #23     C10 #9      3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H8 #23     C11 #10     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H8 #23     H7 #22      2.474    0.057    0.199   -0.141    2.220  2.970  0.022 
 H9 #24     C6 #5       3.870   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H9 #24     C7 #6       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H9 #24     C11 #10     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H9 #24     H8 #23      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #25    C6 #5       3.398   -0.004    0.096   -0.101   -0.098  3.793  0.025 
 H10 #25    C7 #6       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H10 #25    C8 #7       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #25    H9 #24      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H11 #26    C2 #1       3.916   -0.024    0.016   -0.040   -0.276  3.793  0.025 
 H11 #26    C7 #6       3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H11 #26    C8 #7       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H11 #26    C9 #8       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H11 #26    N1 #11      3.756   -0.027    0.020   -0.047   12.578  3.667  0.028 
 H11 #26    O1 #13      2.764    0.127    0.376   -0.249   -9.206  3.368  0.034 
 H11 #26    O6 #18      2.579    0.405    0.794   -0.389  -12.317  3.368  0.034 
 H11 #26    S2 #20      2.911    0.328    0.793   -0.465   17.296  3.643  0.054 
 H11 #26    H10 #25     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIPDAH10

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           6
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           3
 SUBRING  2 has  2 PI electrons
      PI PAIR ON SP2-N           6
 SUBRING  3 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O41 #1        7    O21 #2        6    O11 #3        6    O31 #4        6
 O51 #5        6    N11 #6       40    N31 #7        9    C11 #8        1
 C21 #9        3    C41 #10       3    C51 #11       2    C61 #12       2
 C12 #13       1    C22 #14       1    C32 #15       1    C42 #16       1
 C52 #17       1    H11 #18       5    H21 #19       5    H31 #20       5
 H51 #21       5    H12 #22       5    H22 #23       5    H32 #24       5
 H42 #25       5    H52 #26       5    H520 #27      5    H322 #28     21
 H522 #29     21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O41 #1      O=CN   O21 #2      OC=N   O11 #3      OR     O31 #4      OR  
 O51 #5      OR     N11 #6      NC=N   N31 #7      N=C    C11 #8      CR  
 C21 #9      C=N    C41 #10     C=ON   C51 #11     C=C    C61 #12     C=C 
 C12 #13     CR     C22 #14     CR     C32 #15     CR     C42 #16     CR  
 C52 #17     CR     H11 #18     HC     H21 #19     HC     H31 #20     HC  
 H51 #21     HC     H12 #22     HC     H22 #23     HC     H32 #24     HC  
 H42 #25     HC     H52 #26     HC     H520 #27    HC     H322 #28    HOR 
 H522 #29    HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O41 #1    -0.570    O21 #2    -0.430    O11 #3    -0.560    O31 #4    -0.680
 O51 #5    -0.680    N11 #6    -0.519    N31 #7    -0.661    C11 #8     0.138
 C21 #9     0.650    C41 #10    0.767    C51 #11   -0.136    C61 #12   -0.038
 C12 #13    0.649    C22 #14    0.280    C32 #15    0.280    C42 #16    0.280
 C52 #17    0.280    H11 #18    0.000    H21 #19    0.000    H31 #20    0.000
 H51 #21    0.150    H12 #22    0.000    H22 #23    0.000    H32 #24    0.000
 H42 #25    0.000    H52 #26    0.000    H520 #27   0.000    H322 #28   0.400
 H522 #29   0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O41 #1     0.000    O21 #2     0.000    O11 #3     0.000    O31 #4     0.000
 O51 #5     0.000    N11 #6     0.000    N31 #7     0.000    C11 #8     0.000
 C21 #9     0.000    C41 #10    0.000    C51 #11    0.000    C61 #12    0.000
 C12 #13    0.000    C22 #14    0.000    C32 #15    0.000    C42 #16    0.000
 C52 #17    0.000    H11 #18    0.000    H21 #19    0.000    H31 #20    0.000
 H51 #21    0.000    H12 #22    0.000    H22 #23    0.000    H32 #24    0.000
 H42 #25    0.000    H52 #26    0.000    H520 #27   0.000    H322 #28   0.000
 H522 #29   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.20477
 
 Bond Stretching          1.66704
 Angle Bending           13.71352
 Out-of-Plane Bending     0.00228
 Stretch-Bend             0.36320
 Bond Torsion
     Rotatable Bonds      0.04889
     Ring Bonds          18.58257
     Total Torsion       18.63146
 Nonbonded
     vdW Repulsion       46.87801
     vdW Attraction     -30.41708
     Net vdW             16.46093
 Electrostatic          -43.63365
 
     RMS gradient =  1.44E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O41 #1     C41 #10        7    3     0      1.228    1.222    0.006     0.029    12.950
 O21 #2     C21 #9         6    3     0      1.362    1.355    0.007     0.023     5.801
 O21 #2     C22 #14        6    1     0      1.437    1.418    0.019     0.127     5.047
 O11 #3     C12 #13        6    1     0      1.431    1.418    0.013     0.056     5.047
 O11 #3     C42 #16        6    1     0      1.442    1.418    0.024     0.202     5.047
 O31 #4     C32 #15        6    1     0      1.442    1.418    0.024     0.192     5.047
 O31 #4     H322 #28       6   21     0      0.974    0.972    0.002     0.002     7.794
 O51 #5     C52 #17        6    1     0      1.416    1.418   -0.002     0.001     5.047
 O51 #5     H522 #29       6   21     0      0.974    0.972    0.002     0.001     7.794
 N11 #6     C21 #9        40    3     0      1.365    1.370   -0.005     0.011     6.110
 N11 #6     C61 #12       40    2     0      1.379    1.370    0.009     0.038     6.110
 N11 #6     C12 #13       40    1     0      1.435    1.446   -0.011     0.046     4.922
 N31 #7     C21 #9         9    3     0      1.285    1.290   -0.005     0.019    10.077
 N31 #7     C41 #10        9    3     1      1.378    1.364    0.014     0.084     6.273
 C11 #8     C61 #12        1    2     0      1.499    1.482    0.017     0.091     4.539
 C11 #8     H11 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #8     H21 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #8     H31 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C41 #10    C51 #11        3    2     1      1.497    1.468    0.029     0.256     4.565
 C51 #11    C61 #12        2    2     0      1.343    1.333    0.010     0.070     9.505
 C51 #11    H51 #21        2    5     0      1.082    1.083   -0.001     0.001     5.170
 C12 #13    C22 #14        1    1     0      1.521    1.508    0.013     0.052     4.258
 C12 #13    H12 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C22 #14    C32 #15        1    1     0      1.517    1.508    0.009     0.023     4.258
 C22 #14    H22 #23        1    5     0      1.096    1.093    0.003     0.002     4.766
 C32 #15    C42 #16        1    1     0      1.529    1.508    0.021     0.135     4.258
 C32 #15    H32 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C42 #16    C52 #17        1    1     0      1.534    1.508    0.026     0.194     4.258
 C42 #16    H42 #25        1    5     0      1.096    1.093    0.003     0.004     4.766
 C52 #17    H52 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C52 #17    H520 #27       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.6670


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C21  O21 #2     C22    3    6    1    0     107.918    108.055     -0.137      0.000      0.923
 C12  O11 #3     C42    1    6    1    0     109.064    106.926      2.138      0.118      1.197
 C32  O31 #4     H322   1    6   21    0     109.175    106.503      2.672      0.122      0.793
 C52  O51 #5     H522   1    6   21    0     108.074    106.503      1.571      0.042      0.793
 C21  N11 #6     C61    3   40    2    0     119.498    121.660     -2.162      0.102      0.981
 C21  N11 #6     C12    3   40    1    0     110.967    118.319     -7.352      1.255      1.007
 C61  N11 #6     C12    2   40    1    0     129.529    118.873     10.656      2.300      0.998
 C21  N31 #7     C41    3    9    3    1     116.605    111.488      5.117      0.666      1.204
 C61  C11 #8     H11    2    1    5    0     110.604    110.292      0.312      0.001      0.632
 C61  C11 #8     H21    2    1    5    0     111.826    110.292      1.534      0.032      0.632
 C61  C11 #8     H31    2    1    5    0     110.557    110.292      0.265      0.001      0.632
 H11  C11 #8     H21    5    1    5    0     107.540    108.836     -1.296      0.019      0.516
 H11  C11 #8     H31    5    1    5    0     108.687    108.836     -0.149      0.000      0.516
 H21  C11 #8     H31    5    1    5    0     107.494    108.836     -1.342      0.021      0.516
 O21  C21 #9     N11    6    3   40    0     111.451    113.565     -2.114      0.136      1.371
 O21  C21 #9     N31    6    3    9    0     121.161    119.478      1.683      0.078      1.275
 N11  C21 #9     N31   40    3    9    0     127.386    128.078     -0.692      0.009      0.844
 O41  C41 #10    N31    7    3    9    1     123.419    127.084     -3.665      0.346      1.147
 O41  C41 #10    C51    7    3    2    1     117.827    122.623     -4.796      0.488      0.936
 N31  C41 #10    C51    9    3    2    2     118.753    111.408      7.345      1.257      1.120
 C41  C51 #11    C61    3    2    2    1     119.932    111.297      8.635      0.837      0.545
 C41  C51 #11    H51    3    2    5    1     116.087    117.291     -1.204      0.016      0.487
 C61  C51 #11    H51    2    2    5    0     123.980    121.004      2.976      0.102      0.535
 N11  C61 #12    C11   40    2    1    0     120.073    118.515      1.558      0.052      0.982
 N11  C61 #12    C51   40    2    2    0     117.816    126.830     -9.014      1.464      0.773
 C11  C61 #12    C51    1    2    2    0     122.111    122.141     -0.030      0.000      0.672
 O11  C12 #13    N11    6    1   40    0     112.546    110.779      1.767      0.093      1.371
 O11  C12 #13    C22    6    1    1    0     109.615    108.133      1.482      0.047      0.992
 O11  C12 #13    H12    6    1    5    0     108.415    108.577     -0.162      0.000      0.781
 N11  C12 #13    C22   40    1    1    0     102.534    108.678     -6.144      0.975      1.130
 N11  C12 #13    H12   40    1    5    0     111.965    109.870      2.095      0.068      0.719
 C22  C12 #13    H12    1    1    5    0     111.710    110.549      1.161      0.019      0.636
 O21  C22 #14    C12    6    1    1    0     106.941    108.133     -1.192      0.031      0.992
 O21  C22 #14    C32    6    1    1    0     113.212    108.133      5.079      0.541      0.992
 O21  C22 #14    H22    6    1    5    0     107.515    108.577     -1.062      0.019      0.781
 C12  C22 #14    C32    1    1    1    0     104.392    109.608     -5.216      0.526      0.851
 C12  C22 #14    H22    1    1    5    0     111.797    110.549      1.248      0.022      0.636
 C32  C22 #14    H22    1    1    5    0     112.879    110.549      2.330      0.074      0.636
 O31  C32 #15    C22    6    1    1    0     108.703    108.133      0.570      0.007      0.992
 O31  C32 #15    C42    6    1    1    0     109.162    108.133      1.029      0.023      0.992
 O31  C32 #15    H32    6    1    5    0     106.896    108.577     -1.681      0.049      0.781
 C22  C32 #15    C42    1    1    1    0     105.485    109.608     -4.123      0.326      0.851
 C22  C32 #15    H32    1    1    5    0     113.573    110.549      3.024      0.125      0.636
 C42  C32 #15    H32    1    1    5    0     112.927    110.549      2.379      0.078      0.636
 O11  C42 #16    C32    6    1    1    0     106.677    108.133     -1.456      0.047      0.992
 O11  C42 #16    C52    6    1    1    0     110.357    108.133      2.224      0.106      0.992
 O11  C42 #16    H42    6    1    5    0     106.084    108.577     -2.493      0.108      0.781
 C32  C42 #16    C52    1    1    1    0     114.874    109.608      5.266      0.498      0.851
 C32  C42 #16    H42    1    1    5    0     111.143    110.549      0.594      0.005      0.636
 C52  C42 #16    H42    1    1    5    0     107.381    110.549     -3.168      0.143      0.636
 O51  C52 #17    C42    6    1    1    0     111.855    108.133      3.722      0.293      0.992
 O51  C52 #17    H52    6    1    5    0     107.846    108.577     -0.731      0.009      0.781
 O51  C52 #17    H520   6    1    5    0     107.939    108.577     -0.638      0.007      0.781
 C42  C52 #17    H52    1    1    5    0     109.921    110.549     -0.628      0.006      0.636
 C42  C52 #17    H520   1    1    5    0     110.080    110.549     -0.469      0.003      0.636
 H52  C52 #17    H520   5    1    5    0     109.123    108.836      0.287      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.7135


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C21  O21 #2     C22    3    6    1    0     107.918     -0.137      0.007     -0.001      0.252
 C22  O21 #2     C21    1    6    3    0     107.918     -0.137      0.019      0.001     -0.153
 C12  O11 #3     C42    1    6    1    0     109.064      2.138      0.013      0.021      0.309
 C42  O11 #3     C12    1    6    1    0     109.064      2.138      0.024      0.040      0.309
 C32  O31 #4     H322   1    6   21    0     109.175      2.672      0.024      0.040      0.256
 H322 O31 #4     C32   21    6    1    0     109.175      2.672      0.002      0.002      0.143
 C52  O51 #5     H522   1    6   21    0     108.074      1.571     -0.002     -0.002      0.256
 H522 O51 #5     C52   21    6    1    0     108.074      1.571      0.002      0.001      0.143
 C21  N11 #6     C61    3   40    2    0     119.498     -2.162     -0.005      0.008      0.300
 C61  N11 #6     C21    2   40    3    0     119.498     -2.162      0.009     -0.015      0.300
 C21  N11 #6     C12    3   40    1    0     110.967     -7.352     -0.005      0.028      0.300
 C12  N11 #6     C21    1   40    3    0     110.967     -7.352     -0.011      0.063      0.300
 C61  N11 #6     C12    2   40    1    0     129.529     10.656      0.009      0.075      0.300
 C12  N11 #6     C61    1   40    2    0     129.529     10.656     -0.011     -0.091      0.300
 C21  N31 #7     C41    3    9    3    1     116.605      5.117     -0.005     -0.020      0.300
 C41  N31 #7     C21    3    9    3    1     116.605      5.117      0.014      0.053      0.300
 C61  C11 #8     H11    2    1    5    0     110.604      0.312      0.017      0.003      0.234
 H11  C11 #8     C61    5    1    2    0     110.604      0.312      0.002      0.000      0.088
 C61  C11 #8     H21    2    1    5    0     111.826      1.534      0.017      0.015      0.234
 H21  C11 #8     C61    5    1    2    0     111.826      1.534      0.002      0.001      0.088
 C61  C11 #8     H31    2    1    5    0     110.557      0.265      0.017      0.003      0.234
 H31  C11 #8     C61    5    1    2    0     110.557      0.265      0.002      0.000      0.088
 H11  C11 #8     H21    5    1    5    0     107.540     -1.296      0.002     -0.001      0.115
 H21  C11 #8     H11    5    1    5    0     107.540     -1.296      0.002     -0.001      0.115
 H11  C11 #8     H31    5    1    5    0     108.687     -0.149      0.002      0.000      0.115
 H31  C11 #8     H11    5    1    5    0     108.687     -0.149      0.002      0.000      0.115
 H21  C11 #8     H31    5    1    5    0     107.494     -1.342      0.002     -0.001      0.115
 H31  C11 #8     H21    5    1    5    0     107.494     -1.342      0.002     -0.001      0.115
 O21  C21 #9     N11    6    3   40    0     111.451     -2.114      0.007     -0.012      0.300
 N11  C21 #9     O21   40    3    6    0     111.451     -2.114     -0.005      0.008      0.300
 O21  C21 #9     N31    6    3    9    0     121.161      1.683      0.007      0.009      0.300
 N31  C21 #9     O21    9    3    6    0     121.161      1.683     -0.005     -0.007      0.300
 N11  C21 #9     N31   40    3    9    0     127.386     -0.692     -0.005      0.002      0.260
 N31  C21 #9     N11    9    3   40    0     127.386     -0.692     -0.005      0.006      0.680
 O41  C41 #10    N31    7    3    9    2     123.419     -3.665      0.006     -0.015      0.300
 N31  C41 #10    O41    9    3    7    2     123.419     -3.665      0.014     -0.038      0.300
 O41  C41 #10    C51    7    3    2    1     117.827     -4.796      0.006     -0.054      0.794
 C51  C41 #10    O41    2    3    7    1     117.827     -4.796      0.029     -0.074      0.214
 N31  C41 #10    C51    9    3    2    3     118.753      7.345      0.014      0.077      0.300
 C51  C41 #10    N31    2    3    9    3     118.753      7.345      0.029      0.159      0.300
 C41  C51 #11    C61    3    2    2    2     119.932      8.635      0.029      0.070      0.112
 C61  C51 #11    C41    2    2    3    2     119.932      8.635      0.010      0.034      0.155
 C41  C51 #11    H51    3    2    5    1     116.087     -1.204      0.029     -0.023      0.264
 H51  C51 #11    C41    5    2    3    1     116.087     -1.204     -0.001      0.001      0.156
 C61  C51 #11    H51    2    2    5    0     123.980      2.976      0.010      0.016      0.207
 H51  C51 #11    C61    5    2    2    0     123.980      2.976     -0.001     -0.002      0.157
 N11  C61 #12    C11   40    2    1    0     120.073      1.558      0.009      0.011      0.300
 C11  C61 #12    N11    1    2   40    0     120.073      1.558      0.017      0.020      0.300
 N11  C61 #12    C51   40    2    2    0     117.816     -9.014      0.009     -0.082      0.390
 C51  C61 #12    N11    2    2   40    0     117.816     -9.014      0.010     -0.067      0.289
 C11  C61 #12    C51    1    2    2    0     122.111     -0.030      0.017      0.000      0.203
 C51  C61 #12    C11    2    2    1    0     122.111     -0.030      0.010      0.000      0.207
 O11  C12 #13    N11    6    1   40    0     112.546      1.767      0.013      0.017      0.300
 N11  C12 #13    O11   40    1    6    0     112.546      1.767     -0.011     -0.015      0.300
 O11  C12 #13    C22    6    1    1    0     109.615      1.482      0.013      0.020      0.417
 C22  C12 #13    O11    1    1    6    0     109.615      1.482      0.013      0.009      0.173
 O11  C12 #13    H12    6    1    5    0     108.415     -0.162      0.013     -0.002      0.436
 H12  C12 #13    O11    5    1    6    0     108.415     -0.162      0.002      0.000      0.013
 N11  C12 #13    C22   40    1    1    0     102.534     -6.144     -0.011      0.052      0.300
 C22  C12 #13    N11    1    1   40    0     102.534     -6.144      0.013     -0.061      0.300
 N11  C12 #13    H12   40    1    5    0     111.965      2.095     -0.011     -0.020      0.335
 H12  C12 #13    N11    5    1   40    0     111.965      2.095      0.002      0.000      0.023
 C22  C12 #13    H12    1    1    5    0     111.710      1.161      0.013      0.009      0.227
 H12  C12 #13    C22    5    1    1    0     111.710      1.161      0.002      0.000      0.070
 O21  C22 #14    C12    6    1    1    0     106.941     -1.192      0.019     -0.024      0.417
 C12  C22 #14    O21    1    1    6    0     106.941     -1.192      0.013     -0.007      0.173
 O21  C22 #14    C32    6    1    1    0     113.212      5.079      0.019      0.101      0.417
 C32  C22 #14    O21    1    1    6    0     113.212      5.079      0.009      0.019      0.173
 O21  C22 #14    H22    6    1    5    0     107.515     -1.062      0.019     -0.022      0.436
 H22  C22 #14    O21    5    1    6    0     107.515     -1.062      0.003      0.000      0.013
 C12  C22 #14    C32    1    1    1    0     104.392     -5.216      0.013     -0.036      0.206
 C32  C22 #14    C12    1    1    1    0     104.392     -5.216      0.009     -0.023      0.206
 C12  C22 #14    H22    1    1    5    0     111.797      1.248      0.013      0.009      0.227
 H22  C22 #14    C12    5    1    1    0     111.797      1.248      0.003      0.001      0.070
 C32  C22 #14    H22    1    1    5    0     112.879      2.330      0.009      0.012      0.227
 H22  C22 #14    C32    5    1    1    0     112.879      2.330      0.003      0.001      0.070
 O31  C32 #15    C22    6    1    1    0     108.703      0.570      0.024      0.014      0.417
 C22  C32 #15    O31    1    1    6    0     108.703      0.570      0.009      0.002      0.173
 O31  C32 #15    C42    6    1    1    0     109.162      1.029      0.024      0.025      0.417
 C42  C32 #15    O31    1    1    6    0     109.162      1.029      0.021      0.010      0.173
 O31  C32 #15    H32    6    1    5    0     106.896     -1.681      0.024     -0.043      0.436
 H32  C32 #15    O31    5    1    6    0     106.896     -1.681      0.001      0.000      0.013
 C22  C32 #15    C42    1    1    1    0     105.485     -4.123      0.009     -0.019      0.206
 C42  C32 #15    C22    1    1    1    0     105.485     -4.123      0.021     -0.046      0.206
 C22  C32 #15    H32    1    1    5    0     113.573      3.024      0.009      0.015      0.227
 H32  C32 #15    C22    5    1    1    0     113.573      3.024      0.001      0.000      0.070
 C42  C32 #15    H32    1    1    5    0     112.927      2.379      0.021      0.029      0.227
 H32  C32 #15    C42    5    1    1    0     112.927      2.379      0.001      0.000      0.070
 O11  C42 #16    C32    6    1    1    0     106.677     -1.456      0.024     -0.037      0.417
 C32  C42 #16    O11    1    1    6    0     106.677     -1.456      0.021     -0.014      0.173
 O11  C42 #16    C52    6    1    1    0     110.357      2.224      0.024      0.056      0.417
 C52  C42 #16    O11    1    1    6    0     110.357      2.224      0.026      0.025      0.173
 O11  C42 #16    H42    6    1    5    0     106.084     -2.493      0.024     -0.066      0.436
 H42  C42 #16    O11    5    1    6    0     106.084     -2.493      0.003      0.000      0.013
 C32  C42 #16    C52    1    1    1    0     114.874      5.266      0.021      0.058      0.206
 C52  C42 #16    C32    1    1    1    0     114.874      5.266      0.026      0.070      0.206
 C32  C42 #16    H42    1    1    5    0     111.143      0.594      0.021      0.007      0.227
 H42  C42 #16    C32    5    1    1    0     111.143      0.594      0.003      0.000      0.070
 C52  C42 #16    H42    1    1    5    0     107.381     -3.168      0.026     -0.047      0.227
 H42  C42 #16    C52    5    1    1    0     107.381     -3.168      0.003     -0.002      0.070
 O51  C52 #17    C42    6    1    1    0     111.855      3.722     -0.002     -0.006      0.417
 C42  C52 #17    O51    1    1    6    0     111.855      3.722      0.026      0.042      0.173
 O51  C52 #17    H52    6    1    5    0     107.846     -0.731     -0.002      0.001      0.436
 H52  C52 #17    O51    5    1    6    0     107.846     -0.731      0.002      0.000      0.013
 O51  C52 #17    H520   6    1    5    0     107.939     -0.638     -0.002      0.001      0.436
 H520 C52 #17    O51    5    1    6    0     107.939     -0.638      0.002      0.000      0.013
 C42  C52 #17    H52    1    1    5    0     109.921     -0.628      0.026     -0.009      0.227
 H52  C52 #17    C42    5    1    1    0     109.921     -0.628      0.002      0.000      0.070
 C42  C52 #17    H520   1    1    5    0     110.080     -0.469      0.026     -0.007      0.227
 H520 C52 #17    C42    5    1    1    0     110.080     -0.469      0.002      0.000      0.070
 H52  C52 #17    H520   5    1    5    0     109.123      0.287      0.002      0.000      0.115
 H520 C52 #17    H52    5    1    5    0     109.123      0.287      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3632


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C21  N11  C61  C12 #13        3 40  2  1         0.755       0.000     -0.005
 C21  N11  C12  C61 #12        3 40  1  2        -0.704       0.000     -0.005
 C61  N11  C12  C21 #9         2 40  1  3         0.852       0.000     -0.005
 O21  C21  N11  N31 #7         6  3 40  9         0.460       0.001      0.130
 O21  C21  N31  N11 #6         6  3  9 40        -0.500       0.001      0.130
 N11  C21  N31  O21 #2        40  3  9  6         0.539       0.001      0.130
 O41  C41  N31  C51 #11        7  3  9  2         0.180       0.000      0.130
 O41  C41  C51  N31 #7         7  3  2  9        -0.169       0.000      0.130
 N31  C41  C51  O41 #1         9  3  2  7         0.171       0.000      0.130
 C41  C51  C61  H51 #21        3  2  2  5        -0.267       0.000      0.012
 C41  C51  H51  C61 #12        3  2  5  2         0.257       0.000      0.012
 C61  C51  H51  C41 #10        2  2  5  3        -0.279       0.000      0.012
 N11  C61  C11  C51 #11       40  2  1  2        -0.113       0.000      0.020
 N11  C61  C51  C11 #8        40  2  2  1         0.111       0.000      0.020
 C11  C61  C51  N11 #6         1  2  2 40        -0.116       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0023


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O41  C41 #10    N31 #7     C21       7   3   9   3     1     179.482     0.000   0.000   1.800   0.000
 O41  C41 #10    C51 #11    C61       7   3   2   2     1    -179.930     0.000   0.362   1.978   0.000
 O41  C41 #10    C51 #11    H51       7   3   2   5     1      -0.227     0.000   0.000   2.046   0.000
 O21  C21 #9     N11 #6     C61       6   3  40   2     0     179.440     0.000   0.000   3.900   0.000
 O21  C21 #9     N11 #6     C12       6   3  40   1     5       0.248     0.000   0.000   3.600   0.000
 O21  C21 #9     N31 #7     C41       6   3   9   3     0    -179.424     0.002   0.000  16.000   0.000
 O21  C22 #14    C12 #13    O11       6   1   1   6     0    -115.569     2.201   0.408   1.397   0.961
 O21  C22 #14    C12 #13    N11       6   1   1  40     5       4.180     1.678   0.200  -0.800   1.500
 O21  C22 #14    C12 #13    H12       6   1   1   5     0     124.242     0.865  -0.654   1.072   0.279
 O21  C22 #14    C32 #15    O31       6   1   1   6     0    -143.167     1.192   0.408   1.397   0.961
 O21  C22 #14    C32 #15    C42       6   1   1   1     0      99.872     1.777  -0.688   1.757   0.477
 O21  C22 #14    C32 #15    H32       6   1   1   5     0     -24.318    -0.263  -0.654   1.072   0.279
 O11  C12 #13    N11 #6     C21       6   1  40   3     0     114.925     0.246   0.000   0.000   0.250
 O11  C12 #13    N11 #6     C61       6   1  40   2     0     -64.163     0.003   0.000   0.000   0.250
 O11  C12 #13    C22 #14    C32       6   1   1   1     5       4.665     0.053   0.000   0.000   0.054
 O11  C12 #13    C22 #14    H22       6   1   1   5     0     127.003     0.823  -0.654   1.072   0.279
 O11  C42 #16    C32 #15    O31       6   1   1   6     0     -94.381     2.167   0.408   1.397   0.961
 O11  C42 #16    C32 #15    C22       6   1   1   1     5      22.269     0.038   0.000   0.000   0.054
 O11  C42 #16    C32 #15    H32       6   1   1   5     0     146.864     0.429  -0.654   1.072   0.279
 O11  C42 #16    C52 #17    O51       6   1   1   6     0     -72.577     1.637   0.408   1.397   0.961
 O11  C42 #16    C52 #17    H52       6   1   1   5     0     167.650     0.070  -0.654   1.072   0.279
 O11  C42 #16    C52 #17    H520      6   1   1   5     0      47.420     0.062  -0.654   1.072   0.279
 O31  C32 #15    C22 #14    C12       6   1   1   1     0     100.898     1.783  -0.688   1.757   0.477
 O31  C32 #15    C22 #14    H22       6   1   1   5     0     -20.729    -0.294  -0.654   1.072   0.279
 O31  C32 #15    C42 #16    C52       6   1   1   1     0     142.992     0.891  -0.688   1.757   0.477
 O31  C32 #15    C42 #16    H42       6   1   1   5     0      20.829    -0.293  -0.654   1.072   0.279
 O51  C52 #17    C42 #16    C32       6   1   1   1     0      48.048     0.443  -0.688   1.757   0.477
 O51  C52 #17    C42 #16    H42       6   1   1   5     0     172.223     0.028  -0.654   1.072   0.279
 N11  C21 #9     O21 #2     C22      40   3   6   1     5       2.603     0.007   0.000   3.600   0.000
 N11  C21 #9     N31 #7     C41      40   3   9   3     0       1.206     0.007   0.000  16.000   0.000
 N11  C61 #12    C11 #8     H11      40   2   1   5     0      63.001     0.000   0.000   0.000   0.000
 N11  C61 #12    C11 #8     H21      40   2   1   5     0    -177.171     0.000   0.000   0.000   0.000
 N11  C61 #12    C11 #8     H31      40   2   1   5     0     -57.433     0.000   0.000   0.000   0.000
 N11  C61 #12    C51 #11    C41      40   2   2   3     0      -0.169     0.000   0.000  12.000   0.000
 N11  C61 #12    C51 #11    H51      40   2   2   5     0    -179.847     0.000   0.000  12.000   0.000
 N11  C12 #13    O11 #3     C42      40   1   6   1     0    -103.861     0.166   0.000   0.000   0.200
 N11  C12 #13    C22 #14    C32      40   1   1   1     0     124.414     0.296   0.000   0.000   0.300
 N11  C12 #13    C22 #14    H22      40   1   1   5     0    -113.248     0.291   0.000   0.000   0.300
 N31  C21 #9     O21 #2     C22       9   3   6   1     0    -176.859     0.017   0.000   5.500   0.000
 N31  C21 #9     N11 #6     C61       9   3  40   2     0      -1.139     0.002   0.000   3.900   0.000
 N31  C21 #9     N11 #6     C12       9   3  40   1     0     179.669     0.000   0.000   3.900   0.000
 N31  C41 #10    C51 #11    C61       9   3   2   2     1       0.263     0.777   0.296   1.514   0.481
 N31  C41 #10    C51 #11    H51       9   3   2   5     1     179.967     0.000  -0.290   1.519  -0.470
 C11  C61 #12    N11 #6     C21       1   2  40   3     0    -179.339     0.000   0.000   3.700   0.000
 C11  C61 #12    N11 #6     C12       1   2  40   1     0      -0.318     0.000   0.000   3.700   0.000
 C11  C61 #12    C51 #11    C41       1   2   2   3     0     179.700     0.000   0.000  12.000   0.000
 C11  C61 #12    C51 #11    H51       1   2   2   5     0       0.022     0.000   0.000  12.000   0.000
 C21  O21 #2     C22 #14    C12       3   6   1   1     5      -4.235     0.394   0.000  -0.200   0.400
 C21  O21 #2     C22 #14    C32       3   6   1   1     0    -118.650     0.177  -0.547   0.000   0.320
 C21  O21 #2     C22 #14    H22       3   6   1   5     0     115.974    -0.140   0.572   0.000  -0.304
 C21  N11 #6     C61 #12    C51       3  40   2   2     0       0.532     0.000   0.000   3.700   0.000
 C21  N11 #6     C12 #13    C22       3  40   1   1     5      -2.762     0.295   0.000   0.000   0.297
 C21  N11 #6     C12 #13    H12       3  40   1   5     0    -122.647     0.249   0.000   0.000   0.250
 C21  N31 #7     C41 #10    C51       3   9   3   2     1      -0.723     0.000   0.000   1.800   0.000
 C51  C61 #12    N11 #6     C12       2   2  40   1     0     179.554     0.000   0.000   3.700   0.000
 C51  C61 #12    C11 #8     H11       2   2   1   5     0    -116.865    -0.720   0.501  -0.410  -0.535
 C51  C61 #12    C11 #8     H21       2   2   1   5     0       2.962    -0.032   0.501  -0.410  -0.535
 C51  C61 #12    C11 #8     H31       2   2   1   5     0     122.700    -0.707   0.501  -0.410  -0.535
 C61  N11 #6     C12 #13    C22       2  40   1   1     0     178.151     0.001   0.000   0.000   0.250
 C61  N11 #6     C12 #13    H12       2  40   1   5     0      58.266     0.001   0.000   0.000   0.250
 C12  O11 #3     C42 #16    C32       1   6   1   1     5     -19.795    -0.422   0.000   0.243  -0.596
 C12  O11 #3     C42 #16    C52       1   6   1   1     0     105.619     1.104  -0.681   0.755   0.755
 C12  O11 #3     C42 #16    H42       1   6   1   5     0    -138.367     0.661   0.571   0.319   0.570
 C12  C22 #14    C32 #15    C42       1   1   1   1     5     -16.064     1.038   0.144  -0.547   1.126
 C12  C22 #14    C32 #15    H32       1   1   1   5     0    -140.253     0.013   0.639  -0.630   0.264
 C22  C12 #13    O11 #3     C42       1   1   6   1     5       9.554    -0.553   0.000   0.243  -0.596
 C22  C32 #15    O31 #4     H322      1   1   6  21     0     -72.730     0.272   0.000   0.270   0.237
 C22  C32 #15    C42 #16    C52       1   1   1   1     0    -100.358     0.953   0.103   0.681   0.332
 C22  C32 #15    C42 #16    H42       1   1   1   5     0     137.479     0.009   0.639  -0.630   0.264
 C32  C22 #14    C12 #13    H12       1   1   1   5     0    -115.525    -0.071   0.639  -0.630   0.264
 C32  C42 #16    C52 #17    H52       1   1   1   5     0     -71.725    -0.124   0.639  -0.630   0.264
 C32  C42 #16    C52 #17    H520      1   1   1   5     0     168.044     0.005   0.639  -0.630   0.264
 C42  O11 #3     C12 #13    H12       1   6   1   5     0     131.732     0.791   0.571   0.319   0.570
 C42  C32 #15    O31 #4     H322      1   1   6  21     0      41.856     0.170   0.000   0.270   0.237
 C42  C32 #15    C22 #14    H22       1   1   1   5     0    -137.690     0.009   0.639  -0.630   0.264
 C42  C52 #17    O51 #5     H522      1   1   6  21     0     176.327     0.003   0.000   0.270   0.237
 C52  C42 #16    C32 #15    H32       1   1   1   5     0      24.237     0.676   0.639  -0.630   0.264
 H12  C12 #13    C22 #14    H22       5   1   1   5     0       6.813     0.568   0.284  -1.386   0.314
 H22  C22 #14    C32 #15    H32       5   1   1   5     0      98.120    -1.015   0.284  -1.386   0.314
 H32  C32 #15    O31 #4     H322      5   1   6  21     0     164.307     0.046   0.596  -0.276   0.346
 H32  C32 #15    C42 #16    H42       5   1   1   5     0     -97.926    -1.017   0.284  -1.386   0.314
 H42  C42 #16    C52 #17    H52       5   1   1   5     0      52.450    -0.631   0.284  -1.386   0.314
 H42  C42 #16    C52 #17    H520      5   1   1   5     0     -67.781    -0.979   0.284  -1.386   0.314
 H52  C52 #17    O51 #5     H522      5   1   6  21     0     -62.689     0.219   0.596  -0.276   0.346
 H520 C52 #17    O51 #5     H522      5   1   6  21     0      55.084     0.289   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    18.6315


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -27.124    16.461    46.878   -30.417   -43.634     0.049

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O11 #3     O21 #2      3.341   -0.061    0.169   -0.230   17.686  3.558  0.076 
 O31 #4     O21 #2      3.602   -0.076    0.065   -0.141   19.941  3.558  0.076 
 O31 #4     O11 #3      3.145    0.012    0.353   -0.341   29.686  3.558  0.076 
 O51 #5     O21 #2      2.953    0.221    0.733   -0.512   32.332  3.558  0.076 
 O51 #5     O11 #3      3.010    0.137    0.590   -0.453   30.994  3.558  0.076 
 N11 #6     O41 #1      3.961   -0.061    0.031   -0.092   24.499  3.717  0.070 
 N11 #6     O51 #5      3.135    0.164    0.614   -0.449   36.798  3.742  0.071 
 N31 #7     O51 #5      3.484   -0.062    0.146   -0.208   42.230  3.682  0.073 
 C11 #8     O11 #3      3.238    0.075    0.442   -0.366   -7.816  3.771  0.068 
 C11 #8     N31 #7      4.328   -0.050    0.016   -0.066   -6.930  3.867  0.069 
 C21 #9     O41 #1      3.411   -0.021    0.233   -0.255  -26.659  3.776  0.066 
 C21 #9     O11 #3      3.301    0.045    0.380   -0.335  -27.051  3.799  0.067 
 C21 #9     O51 #5      2.925    0.728    1.458   -0.730  -49.330  3.799  0.067 
 C21 #9     C11 #8      3.746   -0.058    0.137   -0.195    5.894  3.961  0.068 
 C41 #10    O21 #2      3.542   -0.050    0.162   -0.212  -22.857  3.799  0.067 
 C41 #10    O51 #5      4.142   -0.054    0.022   -0.076  -41.299  3.799  0.067 
 C41 #10    N11 #6      2.735    2.685    4.152   -1.467  -35.590  3.938  0.070 
 C41 #10    C11 #8      3.863   -0.066    0.093   -0.160    6.743  3.961  0.068 
 C51 #11    O21 #2      4.032   -0.061    0.046   -0.107    4.744  3.936  0.063 
 C51 #11    O11 #3      4.345   -0.048    0.017   -0.065    5.737  3.936  0.063 
 C51 #11    O51 #5      4.313   -0.050    0.019   -0.069    7.018  3.936  0.063 
 C51 #11    C21 #9      2.678    4.680    6.741   -2.061   -8.046  4.095  0.067 
 C61 #12    O41 #1      3.545   -0.022    0.211   -0.233    1.508  3.916  0.061 
 C61 #12    O21 #2      3.544   -0.016    0.232   -0.248    1.138  3.936  0.063 
 C61 #12    O11 #3      3.137    0.398    0.944   -0.547    1.672  3.936  0.063 
 C61 #12    O51 #5      3.877   -0.062    0.076   -0.138    2.196  3.936  0.063 
 C61 #12    N31 #7      2.830    2.176    3.447   -1.271    2.184  4.015  0.066 
 C12 #13    O31 #4      3.217    0.094    0.475   -0.381  -33.643  3.771  0.068 
 C12 #13    O51 #5      3.320    0.018    0.329   -0.312  -43.500  3.771  0.068 
 C12 #13    N31 #7      3.555   -0.041    0.199   -0.240  -29.639  3.867  0.069 
 C12 #13    C11 #8      3.050    0.676    1.387   -0.711    7.208  3.938  0.068 
 C12 #13    C41 #10     4.144   -0.063    0.038   -0.101   39.399  3.961  0.068 
 C12 #13    C51 #11     3.713   -0.031    0.213   -0.244   -5.825  4.075  0.067 
 C22 #14    O51 #5      3.239    0.075    0.440   -0.366  -19.225  3.771  0.068 
 C22 #14    N31 #7      3.490   -0.021    0.249   -0.271  -13.022  3.867  0.069 
 C22 #14    C11 #8      4.486   -0.045    0.012   -0.058    2.833  3.938  0.068 
 C22 #14    C41 #10     4.508   -0.045    0.013   -0.058   15.638  3.961  0.068 
 C22 #14    C51 #11     4.566   -0.048    0.015   -0.063   -2.732  4.075  0.067 
 C22 #14    C61 #12     3.671   -0.018    0.244   -0.263   -0.716  4.075  0.067 
 C32 #15    O51 #5      2.920    0.677    1.389   -0.712  -15.964  3.771  0.068 
 C32 #15    N11 #6      3.366    0.074    0.447   -0.373  -10.598  3.914  0.070 
 C32 #15    C21 #9      3.373    0.100    0.485   -0.385   13.242  3.961  0.068 
 C32 #15    C61 #12     4.641   -0.044    0.012   -0.057   -0.757  4.075  0.067 
 C42 #16    O21 #2      3.285    0.039    0.373   -0.333   -8.991  3.771  0.068 
 C42 #16    N11 #6      3.239    0.216    0.695   -0.478  -11.007  3.914  0.070 
 C42 #16    C21 #9      3.668   -0.046    0.178   -0.224   16.255  3.961  0.068 
 C42 #16    C61 #12     4.212   -0.064    0.043   -0.107   -0.833  4.075  0.067 
 C52 #17    O21 #2      3.678   -0.067    0.093   -0.160  -10.724  3.771  0.068 
 C52 #17    O31 #4      3.719   -0.068    0.081   -0.149  -12.583  3.771  0.068 
 C52 #17    N11 #6      3.633   -0.049    0.178   -0.227  -13.105  3.914  0.070 
 C52 #17    C21 #9      3.830   -0.065    0.104   -0.169   15.575  3.961  0.068 
 C52 #17    C61 #12     4.383   -0.057    0.026   -0.082   -0.801  4.075  0.067 
 C52 #17    C12 #13     3.303    0.152    0.577   -0.425   13.499  3.938  0.068 
 C52 #17    C22 #14     3.385    0.072    0.435   -0.363    5.684  3.938  0.068 
 H11 #18    O11 #3      2.754    0.107    0.347   -0.240    0.000  3.325  0.035 
 H11 #18    N11 #6      2.828    0.202    0.468   -0.266    0.000  3.563  0.030 
 H11 #18    C51 #11     3.186    0.054    0.206   -0.153    0.000  3.793  0.025 
 H11 #18    C12 #13     3.070    0.039    0.197   -0.158    0.000  3.599  0.028 
 H21 #19    N11 #6      3.410   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H21 #19    C51 #11     2.624    0.987    1.517   -0.530    0.000  3.793  0.025 
 H31 #20    O11 #3      3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H31 #20    N11 #6      2.791    0.250    0.540   -0.290    0.000  3.563  0.030 
 H31 #20    C51 #11     3.217    0.041    0.184   -0.143    0.000  3.793  0.025 
 H31 #20    C12 #13     3.001    0.073    0.256   -0.183    0.000  3.599  0.028 
 H51 #21    O41 #1      2.548    0.345    0.717   -0.372   -8.197  3.280  0.036 
 H51 #21    N11 #6      3.346   -0.024    0.066   -0.090   -5.710  3.563  0.030 
 H51 #21    N31 #7      3.420   -0.031    0.040   -0.071   -7.117  3.489  0.031 
 H51 #21    C11 #8      2.770    0.307    0.613   -0.307    1.831  3.599  0.028 
 H51 #21    C21 #9      3.755   -0.026    0.018   -0.044    8.508  3.633  0.027 
 H51 #21    H21 #19     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H12 #22    O21 #2      3.162   -0.031    0.067   -0.098    0.000  3.325  0.035 
 H12 #22    O31 #4      3.542   -0.031    0.016   -0.047    0.000  3.325  0.035 
 H12 #22    C11 #8      3.052    0.047    0.211   -0.164    0.000  3.599  0.028 
 H12 #22    C21 #9      3.082    0.046    0.206   -0.160    0.000  3.633  0.027 
 H12 #22    C61 #12     2.905    0.288    0.565   -0.277    0.000  3.793  0.025 
 H12 #22    C32 #15     3.129    0.018    0.158   -0.140    0.000  3.599  0.028 
 H12 #22    C42 #16     3.143    0.014    0.150   -0.136    0.000  3.599  0.028 
 H12 #22    H31 #20     2.611    0.006    0.106   -0.100    0.000  2.970  0.022 
 H22 #23    O11 #3      3.209   -0.034    0.055   -0.089    0.000  3.325  0.035 
 H22 #23    O31 #4      2.468    0.630    1.116   -0.486    0.000  3.325  0.035 
 H22 #23    N11 #6      3.023    0.049    0.223   -0.173    0.000  3.563  0.030 
 H22 #23    C21 #9      2.956    0.120    0.330   -0.210    0.000  3.633  0.027 
 H22 #23    C42 #16     3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H22 #23    H12 #22     2.336    0.169    0.374   -0.205    0.000  2.970  0.022 
 H32 #24    O21 #2      2.586    0.329    0.689   -0.360    0.000  3.325  0.035 
 H32 #24    O11 #3      3.297   -0.035    0.039   -0.075    0.000  3.325  0.035 
 H32 #24    O51 #5      2.790    0.079    0.300   -0.221    0.000  3.325  0.035 
 H32 #24    C21 #9      3.648   -0.027    0.026   -0.053    0.000  3.633  0.027 
 H32 #24    C12 #13     3.300   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H32 #24    C52 #17     2.676    0.490    0.873   -0.383    0.000  3.599  0.028 
 H32 #24    H22 #23     2.824   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H42 #25    O31 #4      2.459    0.657    1.154   -0.497    0.000  3.325  0.035 
 H42 #25    O51 #5      3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H42 #25    C12 #13     3.157    0.010    0.142   -0.132    0.000  3.599  0.028 
 H42 #25    C22 #14     3.288   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H42 #25    H32 #24     2.806   -0.018    0.044   -0.063    0.000  2.970  0.022 
 H52 #26    O11 #3      3.377   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H52 #26    C32 #15     2.931    0.120    0.333   -0.213    0.000  3.599  0.028 
 H52 #26    H32 #24     2.700   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H52 #26    H42 #25     2.415    0.095    0.260   -0.165    0.000  2.970  0.022 
 H520 #27   O11 #3      2.611    0.284    0.622   -0.338    0.000  3.325  0.035 
 H520 #27   C12 #13     3.698   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H520 #27   C32 #15     3.506   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H520 #27   H42 #25     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H322 #28   C12 #13     3.051   -0.024    0.081   -0.105   27.806  3.276  0.033 
 H322 #28   C22 #14     2.679    0.131    0.375   -0.244   10.221  3.276  0.033 
 H322 #28   C42 #16     2.465    0.493    0.910   -0.417   11.090  3.276  0.033 
 H322 #28   H22 #23     2.691   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H322 #28   H32 #24     2.849   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H322 #28   H42 #25     2.296    0.075    0.226   -0.151    0.000  2.792  0.021 
 H522 #29   C21 #9      3.602   -0.026    0.010   -0.037   23.644  3.299  0.033 
 H522 #29   C42 #16     3.279   -0.033    0.033   -0.066    8.378  3.276  0.033 
 H522 #29   H52 #26     2.297    0.074    0.224   -0.150    0.000  2.792  0.021 
 H522 #29   H520 #27    2.250    0.110    0.282   -0.172    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIPDIP10

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N7 #1        81    N8 #2        81    N9 #3        56    N10 #4       34
 C13 #5       80    C14 #6       78    C15 #7       78    C16 #8        1
 C17 #9        1    H5 #10       36    H6 #11       36    H7 #12       36
 H8 #13       36    H9 #14        5    H10 #15       5    H11 #16       5
 H14 #17      36    H15 #18      36    H16 #19      36    H17 #20       5
 H18 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N7 #1       NIM+   N8 #2       NIM+   N9 #3       NGD+   N10 #4      NR+ 
 C13 #5      CIM+   C14 #6      C5     C15 #7      C5     C16 #8      CR  
 C17 #9      CR     H5 #10      HIM+   H6 #11      HIM+   H7 #12      HGD+
 H8 #13      HGD+   H9 #14      HC     H10 #15     HC     H11 #16     HC  
 H14 #17     HNR+   H15 #18     HNR+   H16 #19     HNR+   H17 #20     HC  
 H18 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N7 #1     -0.867    N8 #2     -0.867    N9 #3     -0.837    N10 #4    -0.853
 C13 #5     1.070    C14 #6     0.200    C15 #7     0.182    C16 #8     0.168
 C17 #9     0.503    H5 #10     0.450    H6 #11     0.450    H7 #12     0.450
 H8 #13     0.450    H9 #14     0.150    H10 #15    0.000    H11 #16    0.000
 H14 #17    0.450    H15 #18    0.450    H16 #19    0.450    H17 #20    0.000
 H18 #21    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N7 #1      0.333    N8 #2      0.333    N9 #3      0.333    N10 #4     1.000
 C13 #5     0.000    C14 #6     0.000    C15 #7     0.000    C16 #8     0.000
 C17 #9     0.000    H5 #10     0.000    H6 #11     0.000    H7 #12     0.000
 H8 #13     0.000    H9 #14     0.000    H10 #15    0.000    H11 #16    0.000
 H14 #17    0.000    H15 #18    0.000    H16 #19    0.000    H17 #20    0.000
 H18 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -35.68081
 
 Bond Stretching          1.27195
 Angle Bending            3.81974
 Out-of-Plane Bending     0.09091
 Stretch-Bend             0.30165
 Bond Torsion
     Rotatable Bonds     -1.64748
     Ring Bonds           0.21412
     Total Torsion       -1.43336
 Nonbonded
     vdW Repulsion       10.61767
     vdW Attraction      -8.97663
     Net vdW              1.64103
 Electrostatic          -41.37273
 
     RMS gradient =  1.81E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N7 #1      C13 #5        81   80     0      1.325    1.335   -0.010     0.063     8.237
 N7 #1      C15 #7        81   78     0      1.394    1.381    0.013     0.060     5.046
 N7 #1      H5 #10        81   36     0      1.015    1.016   -0.001     0.000     6.980
 N8 #2      C13 #5        81   80     0      1.317    1.335   -0.018     0.189     8.237
 N8 #2      C14 #6        81   78     0      1.375    1.381   -0.006     0.015     5.046
 N8 #2      H6 #11        81   36     0      1.016    1.016    0.000     0.000     6.980
 N9 #3      C13 #5        56   80     0      1.324    1.357   -0.033     0.558     6.470
 N9 #3      H7 #12        56   36     0      1.014    1.017   -0.003     0.004     6.490
 N9 #3      H8 #13        56   36     0      1.013    1.017   -0.004     0.009     6.490
 N10 #4     C17 #9        34    1     0      1.490    1.480    0.010     0.028     3.844
 N10 #4     H14 #17       34   36     0      1.034    1.028    0.006     0.016     6.163
 N10 #4     H15 #18       34   36     0      1.032    1.028    0.004     0.007     6.163
 N10 #4     H16 #19       34   36     0      1.029    1.028    0.001     0.000     6.163
 C14 #6     C15 #7        78   78     0      1.378    1.374    0.004     0.006     5.573
 C14 #6     H9 #14        78    5     0      1.077    1.080   -0.003     0.003     5.506
 C15 #7     C16 #8        78    1     0      1.487    1.465    0.022     0.152     4.593
 C16 #8     C17 #9         1    1     0      1.531    1.508    0.023     0.151     4.258
 C16 #8     H10 #15        1    5     0      1.097    1.093    0.004     0.005     4.766
 C16 #8     H11 #16        1    5     0      1.096    1.093    0.003     0.003     4.766
 C17 #9     H17 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C17 #9     H18 #21        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.2720


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C13  N7 #1      C15   80   81   78    0     110.884    110.556      0.328      0.002      0.957
 C13  N7 #1      H5    80   81   36    0     122.341    124.787     -2.446      0.077      0.575
 C15  N7 #1      H5    78   81   36    0     126.470    124.658      1.812      0.041      0.578
 C13  N8 #2      C14   80   81   78    0     110.507    110.556     -0.049      0.000      0.957
 C13  N8 #2      H6    80   81   36    0     124.162    124.787     -0.625      0.005      0.575
 C14  N8 #2      H6    78   81   36    0     125.174    124.658      0.516      0.003      0.578
 C13  N9 #3      H7    80   56   36    0     121.087    120.000      1.087      0.016      0.625
 C13  N9 #3      H8    80   56   36    0     122.053    120.000      2.053      0.057      0.625
 H7   N9 #3      H8    36   56   36    0     116.836    117.534     -0.698      0.005      0.450
 C17  N10 #4     H14    1   34   36    0     109.845    111.206     -1.361      0.024      0.576
 C17  N10 #4     H15    1   34   36    0     112.955    111.206      1.749      0.038      0.576
 C17  N10 #4     H16    1   34   36    0     114.458    111.206      3.252      0.131      0.576
 H14  N10 #4     H15   36   34   36    0     104.978    107.787     -2.809      0.102      0.578
 H14  N10 #4     H16   36   34   36    0     105.607    107.787     -2.180      0.061      0.578
 H15  N10 #4     H16   36   34   36    0     108.327    107.787      0.540      0.004      0.578
 N7   C13 #5     N8    81   80   81    0     107.136    108.609     -1.473      0.058      1.205
 N7   C13 #5     N9    81   80   56    0     126.538    126.038      0.500      0.005      1.003
 N8   C13 #5     N9    81   80   56    0     126.326    126.038      0.288      0.002      1.003
 N8   C14 #6     C15   81   78   78    0     106.905    105.130      1.775      0.089      1.302
 N8   C14 #6     H9    81   78    5    0     118.129    109.881      8.248      0.762      0.542
 C15  C14 #6     H9    78   78    5    0     134.954    128.000      6.954      0.551      0.546
 N7   C15 #7     C14   81   78   78    0     104.449    105.130     -0.681      0.013      1.302
 N7   C15 #7     C16   81   78    1    0     123.587    121.477      2.110      0.090      0.938
 C14  C15 #7     C16   78   78    1    0     131.842    130.960      0.882      0.013      0.744
 C15  C16 #8     C17   78    1    1    0     114.245    109.850      4.395      0.415      1.012
 C15  C16 #8     H10   78    1    5    0     106.436    109.078     -2.642      0.100      0.640
 C15  C16 #8     H11   78    1    5    0     109.306    109.078      0.228      0.001      0.640
 C17  C16 #8     H10    1    1    5    0     108.587    110.549     -1.962      0.054      0.636
 C17  C16 #8     H11    1    1    5    0     110.955    110.549      0.406      0.002      0.636
 H10  C16 #8     H11    5    1    5    0     106.963    108.836     -1.873      0.040      0.516
 N10  C17 #9     C16   34    1    1    0     112.705    106.493      6.212      0.954      1.179
 N10  C17 #9     H17   34    1    5    0     106.880    106.224      0.656      0.008      0.872
 N10  C17 #9     H18   34    1    5    0     105.180    106.224     -1.044      0.021      0.872
 C16  C17 #9     H17    1    1    5    0     112.796    110.549      2.247      0.069      0.636
 C16  C17 #9     H18    1    1    5    0     109.897    110.549     -0.652      0.006      0.636
 H17  C17 #9     H18    5    1    5    0     109.034    108.836      0.198      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.8197


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C13  N7 #1      C15   80   81   78    0     110.884      0.328     -0.010     -0.004      0.419
 C15  N7 #1      C13   78   81   80    0     110.884      0.328      0.013      0.004      0.366
 C13  N7 #1      H5    80   81   36    0     122.341     -2.446     -0.010      0.026      0.422
 H5   N7 #1      C13   36   81   80    0     122.341     -2.446     -0.001      0.000      0.018
 C15  N7 #1      H5    78   81   36    0     126.470      1.812      0.013      0.022      0.368
 H5   N7 #1      C15   36   81   78    0     126.470      1.812     -0.001      0.000      0.021
 C13  N8 #2      C14   80   81   78    0     110.507     -0.049     -0.018      0.001      0.419
 C14  N8 #2      C13   78   81   80    0     110.507     -0.049     -0.006      0.000      0.366
 C13  N8 #2      H6    80   81   36    0     124.162     -0.625     -0.018      0.012      0.422
 H6   N8 #2      C13   36   81   80    0     124.162     -0.625      0.000      0.000      0.018
 C14  N8 #2      H6    78   81   36    0     125.174      0.516     -0.006     -0.003      0.368
 H6   N8 #2      C14   36   81   78    0     125.174      0.516      0.000      0.000      0.021
 C13  N9 #3      H7    80   56   36    0     121.087      1.087     -0.033     -0.027      0.300
 H7   N9 #3      C13   36   56   80    0     121.087      1.087     -0.003     -0.001      0.100
 C13  N9 #3      H8    80   56   36    0     122.053      2.053     -0.033     -0.052      0.300
 H8   N9 #3      C13   36   56   80    0     122.053      2.053     -0.004     -0.002      0.100
 H7   N9 #3      H8    36   56   36    0     116.836     -0.698     -0.003      0.001      0.101
 H8   N9 #3      H7    36   56   36    0     116.836     -0.698     -0.004      0.001      0.101
 C17  N10 #4     H14    1   34   36    0     109.845     -1.361      0.010     -0.006      0.160
 H14  N10 #4     C17   36   34    1    0     109.845     -1.361      0.006      0.000     -0.009
 C17  N10 #4     H15    1   34   36    0     112.955      1.749      0.010      0.007      0.160
 H15  N10 #4     C17   36   34    1    0     112.955      1.749      0.004      0.000     -0.009
 C17  N10 #4     H16    1   34   36    0     114.458      3.252      0.010      0.013      0.160
 H16  N10 #4     C17   36   34    1    0     114.458      3.252      0.001      0.000     -0.009
 H14  N10 #4     H15   36   34   36    0     104.978     -2.809      0.006     -0.004      0.087
 H15  N10 #4     H14   36   34   36    0     104.978     -2.809      0.004     -0.002      0.087
 H14  N10 #4     H16   36   34   36    0     105.607     -2.180      0.006     -0.003      0.087
 H16  N10 #4     H14   36   34   36    0     105.607     -2.180      0.001      0.000      0.087
 H15  N10 #4     H16   36   34   36    0     108.327      0.540      0.004      0.000      0.087
 H16  N10 #4     H15   36   34   36    0     108.327      0.540      0.001      0.000      0.087
 N7   C13 #5     N8    81   80   81    0     107.136     -1.473     -0.010      0.028      0.732
 N8   C13 #5     N7    81   80   81    0     107.136     -1.473     -0.018      0.048      0.732
 N7   C13 #5     N9    81   80   56    0     126.538      0.500     -0.010     -0.004      0.300
 N9   C13 #5     N7    56   80   81    0     126.538      0.500     -0.033     -0.013      0.300
 N8   C13 #5     N9    81   80   56    0     126.326      0.288     -0.018     -0.004      0.300
 N9   C13 #5     N8    56   80   81    0     126.326      0.288     -0.033     -0.007      0.300
 N8   C14 #6     C15   81   78   78    0     106.905      1.775     -0.006     -0.009      0.314
 C15  C14 #6     N8    78   78   81    0     106.905      1.775      0.004     -0.007     -0.398
 N8   C14 #6     H9    81   78    5    0     118.129      8.248     -0.006     -0.033      0.250
 H9   C14 #6     N8     5   78   81    0     118.129      8.248     -0.003     -0.004      0.083
 C15  C14 #6     H9    78   78    5    0     134.954      6.954      0.004      0.017      0.250
 H9   C14 #6     C15    5   78   78    0     134.954      6.954     -0.003     -0.013      0.279
 N7   C15 #7     C14   81   78   78    0     104.449     -0.681      0.013     -0.007      0.314
 C14  C15 #7     N7    78   78   81    0     104.449     -0.681      0.004      0.003     -0.398
 N7   C15 #7     C16   81   78    1    0     123.587      2.110      0.013      0.021      0.300
 C16  C15 #7     N7     1   78   81    0     123.587      2.110      0.022      0.035      0.300
 C14  C15 #7     C16   78   78    1    0     131.842      0.882      0.004      0.003      0.300
 C16  C15 #7     C14    1   78   78    0     131.842      0.882      0.022      0.015      0.300
 C15  C16 #8     C17   78    1    1    0     114.245      4.395      0.022      0.073      0.300
 C17  C16 #8     C15    1    1   78    0     114.245      4.395      0.023      0.075      0.300
 C15  C16 #8     H10   78    1    5    0     106.436     -2.642      0.022     -0.044      0.300
 H10  C16 #8     C15    5    1   78    0     106.436     -2.642      0.004     -0.003      0.100
 C15  C16 #8     H11   78    1    5    0     109.306      0.228      0.022      0.004      0.300
 H11  C16 #8     C15    5    1   78    0     109.306      0.228      0.003      0.000      0.100
 C17  C16 #8     H10    1    1    5    0     108.587     -1.962      0.023     -0.025      0.227
 H10  C16 #8     C17    5    1    1    0     108.587     -1.962      0.004     -0.001      0.070
 C17  C16 #8     H11    1    1    5    0     110.955      0.406      0.023      0.005      0.227
 H11  C16 #8     C17    5    1    1    0     110.955      0.406      0.003      0.000      0.070
 H10  C16 #8     H11    5    1    5    0     106.963     -1.873      0.004     -0.002      0.115
 H11  C16 #8     H10    5    1    5    0     106.963     -1.873      0.003     -0.002      0.115
 N10  C17 #9     C16   34    1    1    0     112.705      6.212      0.010      0.070      0.436
 C16  C17 #9     N10    1    1   34    0     112.705      6.212      0.023      0.084      0.236
 N10  C17 #9     H17   34    1    5    0     106.880      0.656      0.010      0.006      0.342
 H17  C17 #9     N10    5    1   34    0     106.880      0.656      0.001      0.000     -0.003
 N10  C17 #9     H18   34    1    5    0     105.180     -1.044      0.010     -0.009      0.342
 H18  C17 #9     N10    5    1   34    0     105.180     -1.044      0.001      0.000     -0.003
 C16  C17 #9     H17    1    1    5    0     112.796      2.247      0.023      0.029      0.227
 H17  C17 #9     C16    5    1    1    0     112.796      2.247      0.001      0.001      0.070
 C16  C17 #9     H18    1    1    5    0     109.897     -0.652      0.023     -0.008      0.227
 H18  C17 #9     C16    5    1    1    0     109.897     -0.652      0.001      0.000      0.070
 H17  C17 #9     H18    5    1    5    0     109.034      0.198      0.001      0.000      0.115
 H18  C17 #9     H17    5    1    5    0     109.034      0.198      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3016


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C13  N7   C15  H5 #10        80 81 78 36        -5.040       0.009      0.016
 C13  N7   H5   C15 #7        80 81 36 78         5.575       0.011      0.016
 C15  N7   H5   C13 #5        78 81 36 80        -5.858       0.012      0.016
 C13  N8   C14  H6 #11        80 81 78 36         3.613       0.005      0.016
 C13  N8   H6   C14 #6        80 81 36 78        -4.091       0.006      0.016
 C14  N8   H6   C13 #5        78 81 36 80         4.141       0.006      0.016
 C13  N9   H7   H8 #13        80 56 36 36         1.585       0.001      0.020
 C13  N9   H8   H7 #12        80 56 36 36        -1.601       0.001      0.020
 H7   N9   H8   C13 #5        36 56 36 80         1.521       0.001      0.020
 N7   C13  N8   N9 #3         81 80 81 56        -0.147       0.000      0.080
 N7   C13  N9   N8 #2         81 80 56 81         0.174       0.000      0.080
 N8   C13  N9   N7 #1         81 80 56 81        -0.174       0.000      0.080
 N8   C14  C15  H9 #14        81 78 78  5         0.965       0.001      0.046
 N8   C14  H9   C15 #7        81 78  5 78        -1.047       0.001      0.046
 C15  C14  H9   N8 #2         78 78  5 81         1.305       0.002      0.046
 N7   C15  C14  C16 #8        81 78 78  1        -2.982       0.009      0.045
 N7   C15  C16  C14 #6        81 78  1 78         3.466       0.012      0.045
 C14  C15  C16  N7 #1         78 78  1 81        -3.877       0.015      0.045

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0909


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N7   C13 #5     N8 #2      C14      81  80  81  78     0      -3.610     0.016   0.000   4.000   0.000
 N7   C13 #5     N8 #2      H6       81  80  81  36     0    -179.242     0.001   0.000   4.000   0.000
 N7   C13 #5     N9 #3      H7       81  80  56  36     0     179.287     0.001   0.000   4.800   0.000
 N7   C13 #5     N9 #3      H8       81  80  56  36     0       1.157     0.002   0.000   4.800   0.000
 N7   C15 #7     C14 #6     N8       81  78  78  81     0      -1.326     0.004   0.000   7.000   0.000
 N7   C15 #7     C14 #6     H9       81  78  78   5     0     177.309     0.015   0.000   7.000   0.000
 N7   C15 #7     C16 #8     C17      81  78   1   1     0      77.625     0.000   0.000   0.000   0.000
 N7   C15 #7     C16 #8     H10      81  78   1   5     0     -42.198     0.000   0.000   0.000   0.000
 N7   C15 #7     C16 #8     H11      81  78   1   5     0    -157.390     0.000   0.000   0.000   0.000
 N8   C13 #5     N7 #1      C15      81  80  81  78     0       2.742     0.009   0.000   4.000   0.000
 N8   C13 #5     N7 #1      H5       81  80  81  36     0     176.774     0.013   0.000   4.000   0.000
 N8   C13 #5     N9 #3      H7       81  80  56  36     0      -0.930     0.001   0.000   4.800   0.000
 N8   C13 #5     N9 #3      H8       81  80  56  36     0    -179.060     0.001   0.000   4.800   0.000
 N8   C14 #6     C15 #7     C16      81  78  78   1     0    -177.323     0.015   0.000   7.000   0.000
 N9   C13 #5     N7 #1      C15      56  80  81  78     0    -177.440     0.008   0.000   4.000   0.000
 N9   C13 #5     N7 #1      H5       56  80  81  36     0      -3.409     0.014   0.000   4.000   0.000
 N9   C13 #5     N8 #2      C14      56  80  81  78     0     176.572     0.014   0.000   4.000   0.000
 N9   C13 #5     N8 #2      H6       56  80  81  36     0       0.940     0.001   0.000   4.000   0.000
 N10  C17 #9     C16 #8     C15      34   1   1  78     0      85.023     0.111   0.000   0.000   0.300
 N10  C17 #9     C16 #8     H10      34   1   1   5     0    -156.368     0.037   0.692  -0.530   0.278
 N10  C17 #9     C16 #8     H11      34   1   1   5     0     -39.084     0.479   0.692  -0.530   0.278
 C13  N7 #1      C15 #7     C14      80  81  78  78     0      -0.833     0.001   0.000   4.000   0.000
 C13  N7 #1      C15 #7     C16      80  81  78   1     0     175.587     0.024   0.000   4.000   0.000
 C13  N8 #2      C14 #6     C15      80  81  78  78     0       3.111     0.012   0.000   4.000   0.000
 C13  N8 #2      C14 #6     H9       80  81  78   5     0    -175.794     0.022   0.000   4.000   0.000
 C14  C15 #7     N7 #1      H5       78  78  81  36     0    -174.561     0.036   0.000   4.000   0.000
 C14  C15 #7     C16 #8     C17      78  78   1   1     0    -107.030     0.000   0.000   0.000   0.000
 C14  C15 #7     C16 #8     H10      78  78   1   5     0     133.147     0.000   0.000   0.000   0.000
 C14  C15 #7     C16 #8     H11      78  78   1   5     0      17.955     0.000   0.000   0.000   0.000
 C15  C14 #6     N8 #2      H6       78  78  81  36     0     178.690     0.002   0.000   4.000   0.000
 C15  C16 #8     C17 #9     H17      78   1   1   5     0     -36.127     0.103   0.000   0.000   0.300
 C15  C16 #8     C17 #9     H18      78   1   1   5     0    -158.021     0.089   0.000   0.000   0.300
 C16  C15 #7     N7 #1      H5        1  78  81  36     0       1.859     0.004   0.000   4.000   0.000
 C16  C15 #7     C14 #6     H9        1  78  78   5     0       1.313     0.004   0.000   7.000   0.000
 C16  C17 #9     N10 #4     H14       1   1  34  36     0     175.348     0.003   0.000   0.000   0.187
 C16  C17 #9     N10 #4     H15       1   1  34  36     0      58.524     0.000   0.000   0.000   0.187
 C16  C17 #9     N10 #4     H16       1   1  34  36     0     -66.073     0.005   0.000   0.000   0.187
 H6   N8 #2      C14 #6     H9       36  81  78   5     0      -0.216     0.000   0.000   4.000   0.000
 H10  C16 #8     C17 #9     H17       5   1   1   5     0      82.482    -1.105   0.284  -1.386   0.314
 H10  C16 #8     C17 #9     H18       5   1   1   5     0     -39.412    -0.224   0.284  -1.386   0.314
 H11  C16 #8     C17 #9     H17       5   1   1   5     0    -160.234    -0.073   0.284  -1.386   0.314
 H11  C16 #8     C17 #9     H18       5   1   1   5     0      77.872    -1.089   0.284  -1.386   0.314
 H14  N10 #4     C17 #9     H17      36  34   1   5     0     -60.189     0.000   0.000   0.000   0.259
 H14  N10 #4     C17 #9     H18      36  34   1   5     0      55.626     0.003   0.000   0.000   0.259
 H15  N10 #4     C17 #9     H17      36  34   1   5     0    -177.013     0.002   0.000   0.000   0.259
 H15  N10 #4     C17 #9     H18      36  34   1   5     0     -61.198     0.000   0.000   0.000   0.259
 H16  N10 #4     C17 #9     H17      36  34   1   5     0      58.391     0.000   0.000   0.000   0.259
 H16  N10 #4     C17 #9     H18      36  34   1   5     0     174.206     0.006   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =    -1.4334


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -41.379     1.641    10.618    -8.977   -41.373    -1.647

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N10 #4     N7 #1       4.279   -0.050    0.015   -0.064   56.702  3.791  0.071 
 C14 #6     N9 #3       3.494    0.020    0.317   -0.298  -11.760  3.975  0.064 
 C14 #6     N10 #4      3.912   -0.065    0.107   -0.172  -14.300  4.055  0.068 
 C15 #7     N9 #3       3.522    0.006    0.288   -0.283  -10.617  3.975  0.064 
 C15 #7     N10 #4      3.284    0.324    0.858   -0.534  -11.597  4.055  0.068 
 C16 #8     N8 #2       3.679   -0.065    0.109   -0.174   -9.724  3.819  0.068 
 C16 #8     C13 #5      3.654   -0.051    0.161   -0.212   12.086  3.914  0.068 
 C17 #9     N7 #1       3.307    0.054    0.402   -0.348  -32.344  3.819  0.068 
 C17 #9     C13 #5      4.460   -0.045    0.012   -0.057   39.625  3.914  0.068 
 C17 #9     C14 #6      3.612    0.005    0.297   -0.292    6.841  4.075  0.067 
 H5 #10     N8 #2       3.093   -0.036    0.045   -0.080  -30.902  3.146  0.036 
 H5 #10     N9 #3       2.665    0.063    0.275   -0.212  -34.543  3.146  0.036 
 H5 #10     C14 #6      3.178   -0.024    0.074   -0.098    6.944  3.403  0.031 
 H5 #10     C16 #8      2.852    0.020    0.183   -0.163    6.489  3.276  0.033 
 H5 #10     C17 #9      3.418   -0.031    0.019   -0.050   21.671  3.276  0.033 
 H6 #11     N7 #1       3.103   -0.036    0.043   -0.079  -30.802  3.146  0.036 
 H6 #11     N9 #3       2.682    0.052    0.255   -0.203  -34.326  3.146  0.036 
 H6 #11     C15 #7      3.192   -0.025    0.070   -0.095    6.291  3.403  0.031 
 H7 #12     N7 #1       3.268   -0.034    0.022   -0.056  -29.270  3.146  0.036 
 H7 #12     N8 #2       2.635    0.085    0.313   -0.228  -36.181  3.146  0.036 
 H7 #12     H6 #11      2.561   -0.021    0.028   -0.049   25.751  2.614  0.022 
 H8 #13     N7 #1       2.658    0.067    0.283   -0.216  -35.872  3.146  0.036 
 H8 #13     N8 #2       3.265   -0.034    0.022   -0.056  -29.299  3.146  0.036 
 H8 #13     H5 #10      2.559   -0.021    0.028   -0.049   25.769  2.614  0.022 
 H9 #14     N7 #1       3.263   -0.030    0.057   -0.087   -9.774  3.409  0.033 
 H9 #14     C13 #5      3.203   -0.007    0.109   -0.115   12.288  3.563  0.029 
 H9 #14     C16 #8      3.150    0.012    0.146   -0.134    1.961  3.599  0.028 
 H9 #14     H6 #11      2.471    0.003    0.096   -0.094    6.669  2.792  0.021 
 H10 #15    N7 #1       2.691    0.243    0.547   -0.304    0.000  3.409  0.033 
 H10 #15    N10 #4      3.409   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H10 #15    C14 #6      3.319    0.011    0.128   -0.117    0.000  3.793  0.025 
 H10 #15    H5 #10      2.681   -0.020    0.035   -0.055    0.000  2.792  0.021 
 H11 #16    N7 #1       3.392   -0.033    0.035   -0.068    0.000  3.409  0.033 
 H11 #16    N10 #4      2.644    0.530    0.940   -0.409    0.000  3.563  0.030 
 H11 #16    C14 #6      2.787    0.497    0.858   -0.361    0.000  3.793  0.025 
 H11 #16    H9 #14      2.949   -0.022    0.024   -0.045    0.000  2.970  0.022 
 H14 #17    C16 #8      3.405   -0.031    0.020   -0.051    5.450  3.276  0.033 
 H15 #18    C16 #8      2.768    0.061    0.259   -0.198    6.681  3.276  0.033 
 H15 #18    H11 #16     2.481    0.000    0.092   -0.091    0.000  2.792  0.021 
 H16 #19    C14 #6      3.458   -0.031    0.026   -0.056    8.520  3.403  0.031 
 H16 #19    C15 #7      3.143   -0.020    0.085   -0.105    8.518  3.403  0.031 
 H16 #19    C16 #8      2.843    0.023    0.190   -0.166    6.508  3.276  0.033 
 H17 #20    N7 #1       3.025    0.002    0.144   -0.143    0.000  3.409  0.033 
 H17 #20    C14 #6      3.796   -0.025    0.024   -0.049    0.000  3.793  0.025 
 H17 #20    C15 #7      2.688    0.758    1.212   -0.454    0.000  3.793  0.025 
 H17 #20    H10 #15     2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H17 #20    H11 #16     3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H17 #20    H14 #17     2.386    0.028    0.145   -0.118    0.000  2.792  0.021 
 H17 #20    H16 #19     2.436    0.011    0.114   -0.103    0.000  2.792  0.021 
 H18 #21    C15 #7      3.436   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H18 #21    H10 #15     2.358    0.145    0.338   -0.193    0.000  2.970  0.022 
 H18 #21    H11 #16     2.633    0.002    0.096   -0.095    0.000  2.970  0.022 
 H18 #21    H14 #17     2.330    0.054    0.191   -0.137    0.000  2.792  0.021 
 H18 #21    H15 #18     2.408    0.020    0.130   -0.111    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIRMIA
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    O3 #4         6
 N1 #5        43    C1 #6         1    H1 #7        28    H2 #8         5
 H3 #9         5    H4 #10        5    H5 #11       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    O3 #4       -O- 
 N1 #5       NSO2   C1 #6       CR     H1 #7       HNSO   H2 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    O1 #2     -0.650    O2 #3     -0.650    O3 #4     -0.317
 N1 #5     -0.641    C1 #6      0.105    H1 #7      0.420    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    C1 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.70519
 
 Bond Stretching          0.22215
 Angle Bending            1.91729
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.07616
 Bond Torsion
     Rotatable Bonds     -0.58275
     Ring Bonds           0.00000
     Total Torsion       -0.58275
 Nonbonded
     vdW Repulsion        5.85414
     vdW Attraction      -4.13653
     Net vdW              1.71761
 Electrostatic           -0.64527
 
     RMS gradient =  1.37E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.445    1.450   -0.005     0.018    10.748
 S1 #1      O2 #3         18   32     0      1.448    1.450   -0.002     0.002    10.748
 S1 #1      N1 #5         18   43     0      1.702    1.710   -0.008     0.016     3.301
 S1 #1      C1 #6         18    1     0      1.782    1.772    0.010     0.021     3.258
 O3 #4      N1 #5          6   43     0      1.443    1.426    0.017     0.079     3.937
 O3 #4      H5 #11         6   21     0      0.984    0.972    0.012     0.076     7.794
 N1 #5      H1 #7         43   28     0      1.024    1.028   -0.004     0.009     6.265
 C1 #6      H2 #8          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #6      H3 #9          1    5     0      1.092    1.093   -0.001     0.001     4.766
 C1 #6      H4 #10         1    5     0      1.091    1.093   -0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.2222


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.340    120.924      1.416      0.068      1.569
 O1   S1 #1      N1    32   18   43    0     107.286    108.548     -1.262      0.055      1.569
 O1   S1 #1      C1    32   18    1    0     108.321    107.066      1.255      0.050      1.446
 O2   S1 #1      N1    32   18   43    0     106.842    108.548     -1.706      0.101      1.569
 O2   S1 #1      C1    32   18    1    0     108.557    107.066      1.491      0.070      1.446
 N1   S1 #1      C1    43   18    1    0     101.526     98.014      3.512      0.382      1.449
 N1   O3 #4      H5    43    6   21    0     104.619    103.253      1.366      0.043      1.058
 S1   N1 #5      O3    18   43    6    0     108.219    104.311      3.908      0.545      1.673
 S1   N1 #5      H1    18   43   28    0     113.998    116.881     -2.883      0.117      0.628
 O3   N1 #5      H1     6   43   28    0     113.616    110.000      3.616      0.243      0.868
 S1   C1 #6      H2    18    1    5    0     107.787    106.855      0.932      0.013      0.663
 S1   C1 #6      H3    18    1    5    0     108.890    106.855      2.035      0.059      0.663
 S1   C1 #6      H4    18    1    5    0     109.366    106.855      2.511      0.090      0.663
 H2   C1 #6      H3     5    1    5    0     109.792    108.836      0.956      0.010      0.516
 H2   C1 #6      H4     5    1    5    0     109.716    108.836      0.880      0.009      0.516
 H3   C1 #6      H4     5    1    5    0     111.218    108.836      2.382      0.063      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.9173


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.340      1.416     -0.005     -0.007      0.404
 O2   S1 #1      O1    32   18   32    0     122.340      1.416     -0.002     -0.002      0.404
 O1   S1 #1      N1    32   18   43    0     107.286     -1.262     -0.005      0.006      0.384
 N1   S1 #1      O1    43   18   32    0     107.286     -1.262     -0.008      0.007      0.281
 O1   S1 #1      C1    32   18    1    0     108.321      1.255     -0.005     -0.006      0.390
 C1   S1 #1      O1     1   18   32    0     108.321      1.255      0.010     -0.003     -0.091
 O2   S1 #1      N1    32   18   43    0     106.842     -1.706     -0.002      0.003      0.384
 N1   S1 #1      O2    43   18   32    0     106.842     -1.706     -0.008      0.010      0.281
 O2   S1 #1      C1    32   18    1    0     108.557      1.491     -0.002     -0.003      0.390
 C1   S1 #1      O2     1   18   32    0     108.557      1.491      0.010     -0.003     -0.091
 N1   S1 #1      C1    43   18    1    0     101.526      3.512     -0.008     -0.043      0.607
 C1   S1 #1      N1     1   18   43    0     101.526      3.512      0.010     -0.001     -0.008
 N1   O3 #4      H5    43    6   21    0     104.619      1.366      0.017      0.017      0.300
 H5   O3 #4      N1    21    6   43    0     104.619      1.366      0.012      0.004      0.100
 S1   N1 #5      O3    18   43    6    0     108.219      3.908     -0.008     -0.040      0.500
 O3   N1 #5      S1     6   43   18    0     108.219      3.908      0.017      0.050      0.300
 S1   N1 #5      H1    18   43   28    0     113.998     -2.883     -0.008      0.021      0.350
 H1   N1 #5      S1    28   43   18    0     113.998     -2.883     -0.004      0.002      0.050
 O3   N1 #5      H1     6   43   28    0     113.616      3.616      0.017      0.046      0.300
 H1   N1 #5      O3    28   43    6    0     113.616      3.616     -0.004     -0.004      0.100
 S1   C1 #6      H2    18    1    5    0     107.787      0.932      0.010      0.005      0.218
 H2   C1 #6      S1     5    1   18    0     107.787      0.932     -0.001      0.000      0.121
 S1   C1 #6      H3    18    1    5    0     108.890      2.035      0.010      0.011      0.218
 H3   C1 #6      S1     5    1   18    0     108.890      2.035     -0.001     -0.001      0.121
 S1   C1 #6      H4    18    1    5    0     109.366      2.511      0.010      0.013      0.218
 H4   C1 #6      S1     5    1   18    0     109.366      2.511     -0.002     -0.001      0.121
 H2   C1 #6      H3     5    1    5    0     109.792      0.956     -0.001      0.000      0.115
 H3   C1 #6      H2     5    1    5    0     109.792      0.956     -0.001      0.000      0.115
 H2   C1 #6      H4     5    1    5    0     109.716      0.880     -0.001      0.000      0.115
 H4   C1 #6      H2     5    1    5    0     109.716      0.880     -0.002      0.000      0.115
 H3   C1 #6      H4     5    1    5    0     111.218      2.382     -0.001     -0.001      0.115
 H4   C1 #6      H3     5    1    5    0     111.218      2.382     -0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0762


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   O3   H1 #7         18 43  6 28       -46.483       0.000      0.000
 S1   N1   H1   O3 #4         18 43 28  6        48.938       0.000      0.000
 O3   N1   H1   S1 #1          6 43 28 18       -48.745       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      O3 #4      H5       18  43   6  21     0     -60.972     0.000   0.000   0.000   0.274
 O1   S1 #1      N1 #5      O3       32  18  43   6     0     179.301     0.000   0.000   0.000   0.350
 O1   S1 #1      N1 #5      H1       32  18  43  28     0     -53.240     0.642   0.528   0.342   0.000
 O1   S1 #1      C1 #6      H2       32  18   1   5     0     -65.333     0.491   0.000   0.585   0.388
 O1   S1 #1      C1 #6      H3       32  18   1   5     0      53.720     0.391   0.000   0.585   0.388
 O1   S1 #1      C1 #6      H4       32  18   1   5     0     175.437     0.009   0.000   0.585   0.388
 O2   S1 #1      N1 #5      O3       32  18  43   6     0      46.491     0.042   0.000   0.000   0.350
 O2   S1 #1      N1 #5      H1       32  18  43  28     0     173.950     0.005   0.528   0.342   0.000
 O2   S1 #1      C1 #6      H2       32  18   1   5     0      69.543     0.537   0.000   0.585   0.388
 O2   S1 #1      C1 #6      H3       32  18   1   5     0    -171.404     0.032   0.000   0.585   0.388
 O2   S1 #1      C1 #6      H4       32  18   1   5     0     -49.687     0.368   0.000   0.585   0.388
 O3   N1 #5      S1 #1      C1        6  43  18   1     0     -67.155     0.012   0.000   0.000   0.350
 N1   S1 #1      C1 #6      H2       43  18   1   5     0    -178.100     0.000   0.000  -0.412   0.121
 N1   S1 #1      C1 #6      H3       43  18   1   5     0     -59.047    -0.303   0.000  -0.412   0.121
 N1   S1 #1      C1 #6      H4       43  18   1   5     0      62.670    -0.325   0.000  -0.412   0.121
 C1   S1 #1      N1 #5      H1        1  18  43  28     0      60.304    -2.498  -1.508  -1.816  -0.175
 H1   N1 #5      O3 #4      H5       28  43   6  21     0     171.350     0.014   0.000   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =    -0.5827


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.490     1.718     5.854    -4.137    -0.645    -0.583

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O1 #2       3.773   -0.070    0.040   -0.110   13.424  3.590  0.076 
 O3 #4      O2 #3       2.793    0.707    1.482   -0.775   18.049  3.590  0.076 
 C1 #6      O3 #4       3.060    0.312    0.840   -0.528   -2.671  3.771  0.068 
 H1 #7      C1 #6       2.903    0.003    0.148   -0.145    3.727  3.276  0.033 
 H2 #8      O1 #2       2.894    0.037    0.222   -0.185    0.000  3.368  0.034 
 H2 #8      O2 #3       2.933    0.020    0.189   -0.169    0.000  3.368  0.034 
 H2 #8      N1 #5       3.655   -0.029    0.021   -0.050    0.000  3.563  0.030 
 H3 #9      O1 #2       2.824    0.078    0.294   -0.217    0.000  3.368  0.034 
 H3 #9      O2 #3       3.535   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H3 #9      O3 #4       3.411   -0.034    0.025   -0.060    0.000  3.325  0.035 
 H3 #9      N1 #5       2.864    0.163    0.408   -0.245    0.000  3.563  0.030 
 H3 #9      H1 #7       2.667   -0.019    0.038   -0.057    0.000  2.792  0.021 
 H4 #10     O1 #2       3.536   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H4 #10     O2 #3       2.810    0.088    0.311   -0.223    0.000  3.368  0.034 
 H4 #10     O3 #4       2.715    0.144    0.407   -0.263    0.000  3.325  0.035 
 H4 #10     N1 #5       2.904    0.126    0.351   -0.225    0.000  3.563  0.030 
 H5 #11     S1 #1       2.640    0.398    0.957   -0.559   49.361  3.305  0.065 
 H5 #11     O2 #3       2.357   -0.016    0.038   -0.054  -35.871  2.494  0.019 
 H5 #11     C1 #6       3.424   -0.031    0.019   -0.049    4.022  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DISHES

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    N1 #2         9    C1 #3         3    C2 #4         2
 C3 #5         2    C4 #6         3    C5 #7         2    C6 #8         2
 C7 #9         2    C8 #10        2    C9 #11        1    C10 #12       1
 C11 #13       1    C12 #14       1    H2 #15        5    H3 #16        5
 H5 #17        5    H8 #18        5    H111 #19      5    H211 #20      5
 H311 #21      5    H110 #22      5    H210 #23      5    H310 #24      5
 H112 #25      5    H212 #26      5    H312 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   N1 #2       N=C    C1 #3       C=N    C2 #4       C=C 
 C3 #5       C=C    C4 #6       C=OR   C5 #7       C=C    C6 #8       C=C 
 C7 #9       C=C    C8 #10      C=C    C9 #11      CR     C10 #12     CR  
 C11 #13     CR     C12 #14     CR     H2 #15      HC     H3 #16      HC  
 H5 #17      HC     H8 #18      HC     H111 #19    HC     H211 #20    HC  
 H311 #21    HC     H110 #22    HC     H210 #23    HC     H310 #24    HC  
 H112 #25    HC     H212 #26    HC     H312 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    N1 #2     -0.696    C1 #3      0.421    C2 #4     -0.136
 C3 #5     -0.136    C4 #6      0.541    C5 #7     -0.136    C6 #8      0.014
 C7 #9     -0.138    C8 #10    -0.288    C9 #11     0.384    C10 #12    0.138
 C11 #13    0.000    C12 #14    0.000    H2 #15     0.150    H3 #16     0.150
 H5 #17     0.150    H8 #18     0.150    H111 #19   0.000    H211 #20   0.000
 H311 #21   0.000    H110 #22   0.000    H210 #23   0.000    H310 #24   0.000
 H112 #25   0.000    H212 #26   0.000    H312 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    H2 #15     0.000    H3 #16     0.000
 H5 #17     0.000    H8 #18     0.000    H111 #19   0.000    H211 #20   0.000
 H311 #21   0.000    H110 #22   0.000    H210 #23   0.000    H310 #24   0.000
 H112 #25   0.000    H212 #26   0.000    H312 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     13.80187
 
 Bond Stretching          1.55372
 Angle Bending           11.69544
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.53075
 Bond Torsion
     Rotatable Bonds     -1.71651
     Ring Bonds          -2.34451
     Total Torsion       -4.06101
 Nonbonded
     vdW Repulsion       52.21167
     vdW Attraction     -27.34399
     Net vdW             24.86767
 Electrostatic          -20.78470
 
     RMS gradient =  1.65E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C4 #6          7    3     0      1.224    1.222    0.002     0.004    12.950
 N1 #2      C1 #3          9    3     0      1.286    1.290   -0.004     0.009    10.077
 N1 #2      C9 #11         9    1     0      1.468    1.458    0.010     0.035     4.763
 C1 #3      C2 #4          3    2     1      1.482    1.468    0.014     0.064     4.565
 C1 #3      C6 #8          3    2     1      1.498    1.468    0.030     0.282     4.565
 C2 #4      C3 #5          2    2     0      1.334    1.333    0.001     0.000     9.505
 C2 #4      H2 #15         2    5     0      1.084    1.083    0.001     0.001     5.170
 C3 #5      C4 #6          2    3     1      1.469    1.468    0.001     0.000     4.565
 C3 #5      H3 #16         2    5     0      1.083    1.083    0.000     0.000     5.170
 C4 #6      C5 #7          3    2     1      1.473    1.468    0.005     0.010     4.565
 C5 #7      C6 #8          2    2     0      1.341    1.333    0.008     0.046     9.505
 C5 #7      H5 #17         2    5     0      1.083    1.083    0.000     0.000     5.170
 C6 #8      C7 #9          2    2     1      1.454    1.430    0.024     0.215     5.310
 C7 #9      C8 #10         2    2     0      1.343    1.333    0.010     0.070     9.505
 C7 #9      C10 #12        2    1     0      1.503    1.482    0.021     0.138     4.539
 C8 #10     C9 #11         2    1     0      1.509    1.482    0.027     0.229     4.539
 C8 #10     H8 #18         2    5     0      1.089    1.083    0.006     0.012     5.170
 C9 #11     C11 #13        1    1     0      1.534    1.508    0.026     0.203     4.258
 C9 #11     C12 #14        1    1     0      1.534    1.508    0.026     0.204     4.258
 C10 #12    H110 #22       1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #12    H210 #23       1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #12    H310 #24       1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #13    H111 #19       1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #13    H211 #20       1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #13    H311 #21       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #14    H112 #25       1    5     0      1.096    1.093    0.003     0.004     4.766
 C12 #14    H212 #26       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #14    H312 #27       1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     1.5537


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C9     3    9    1    0     120.354    106.409     13.945      3.378      0.878
 N1   C1 #3      C2     9    3    2    1     117.289    122.253     -4.964      0.464      0.831
 N1   C1 #3      C6     9    3    2    1     125.443    122.253      3.190      0.181      0.831
 C2   C1 #3      C6     2    3    2    2     117.268    112.562      4.706      0.458      0.976
 C1   C2 #4      C3     3    2    2    1     122.139    111.297     10.842      1.298      0.545
 C1   C2 #4      H2     3    2    5    1     116.395    117.291     -0.896      0.009      0.487
 C3   C2 #4      H2     2    2    5    0     121.466    121.004      0.462      0.002      0.535
 C2   C3 #5      C4     2    2    3    1     120.811    111.297      9.514      1.010      0.545
 C2   C3 #5      H3     2    2    5    0     122.328    121.004      1.324      0.020      0.535
 C4   C3 #5      H3     3    2    5    1     116.860    117.291     -0.431      0.002      0.487
 O1   C4 #6      C3     7    3    2    1     121.199    122.623     -1.424      0.042      0.936
 O1   C4 #6      C5     7    3    2    1     121.168    122.623     -1.455      0.044      0.936
 C3   C4 #6      C5     2    3    2    2     117.633    112.562      5.071      0.531      0.976
 C4   C5 #7      C6     3    2    2    1     122.727    111.297     11.430      1.436      0.545
 C4   C5 #7      H5     3    2    5    1     114.151    117.291     -3.140      0.108      0.487
 C6   C5 #7      H5     2    2    5    0     123.122    121.004      2.118      0.052      0.535
 C1   C6 #8      C5     3    2    2    1     119.422    111.297      8.125      0.744      0.545
 C1   C6 #8      C7     3    2    2    2     116.361    118.456     -2.095      0.087      0.893
 C5   C6 #8      C7     2    2    2    1     124.217    121.550      2.667      0.114      0.747
 C6   C7 #9      C8     2    2    2    1     118.201    121.550     -3.349      0.188      0.747
 C6   C7 #9      C10    2    2    1    1     120.642    116.929      3.713      0.201      0.684
 C8   C7 #9      C10    2    2    1    0     121.157    122.141     -0.984      0.014      0.672
 C7   C8 #10     C9     2    2    1    0     125.050    122.141      2.909      0.122      0.672
 C7   C8 #10     H8     2    2    5    0     119.306    121.004     -1.698      0.034      0.535
 C9   C8 #10     H8     1    2    5    0     115.645    120.108     -4.463      0.201      0.446
 N1   C9 #11     C8     9    1    2    0     114.591    109.577      5.014      0.595      1.118
 N1   C9 #11     C11    9    1    1    0     106.939    108.194     -1.255      0.040      1.136
 N1   C9 #11     C12    9    1    1    0     106.937    108.194     -1.257      0.040      1.136
 C8   C9 #11     C11    2    1    1    0     109.285    109.445     -0.160      0.000      0.736
 C8   C9 #11     C12    2    1    1    0     109.283    109.445     -0.162      0.000      0.736
 C11  C9 #11     C12    1    1    1    0     109.706    109.608      0.098      0.000      0.851
 C7   C10 #12    H110   2    1    5    0     110.761    110.292      0.469      0.003      0.632
 C7   C10 #12    H210   2    1    5    0     110.759    110.292      0.467      0.003      0.632
 C7   C10 #12    H310   2    1    5    0     111.933    110.292      1.641      0.037      0.632
 H110 C10 #12    H210   5    1    5    0     108.889    108.836      0.053      0.000      0.516
 H110 C10 #12    H310   5    1    5    0     107.170    108.836     -1.666      0.032      0.516
 H210 C10 #12    H310   5    1    5    0     107.171    108.836     -1.665      0.032      0.516
 C9   C11 #13    H111   1    1    5    0     111.150    110.549      0.601      0.005      0.636
 C9   C11 #13    H211   1    1    5    0     111.122    110.549      0.573      0.005      0.636
 C9   C11 #13    H311   1    1    5    0     111.663    110.549      1.114      0.017      0.636
 H111 C11 #13    H211   5    1    5    0     107.082    108.836     -1.754      0.035      0.516
 H111 C11 #13    H311   5    1    5    0     107.863    108.836     -0.973      0.011      0.516
 H211 C11 #13    H311   5    1    5    0     107.759    108.836     -1.077      0.013      0.516
 C9   C12 #14    H112   1    1    5    0     111.121    110.549      0.572      0.005      0.636
 C9   C12 #14    H212   1    1    5    0     111.662    110.549      1.113      0.017      0.636
 C9   C12 #14    H312   1    1    5    0     111.150    110.549      0.601      0.005      0.636
 H112 C12 #14    H212   5    1    5    0     107.757    108.836     -1.079      0.013      0.516
 H112 C12 #14    H312   5    1    5    0     107.084    108.836     -1.752      0.035      0.516
 H212 C12 #14    H312   5    1    5    0     107.864    108.836     -0.972      0.011      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.6954


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C9     3    9    1    0     120.354     13.945     -0.004     -0.072      0.580
 C9   N1 #2      C1     1    9    3    0     120.354     13.945      0.010      0.117      0.326
 N1   C1 #3      C2     9    3    2    1     117.289     -4.964     -0.004      0.027      0.610
 C2   C1 #3      N1     2    3    9    1     117.289     -4.964      0.014     -0.040      0.227
 N1   C1 #3      C6     9    3    2    1     125.443      3.190     -0.004     -0.017      0.610
 C6   C1 #3      N1     2    3    9    1     125.443      3.190      0.030      0.055      0.227
 C2   C1 #3      C6     2    3    2    3     117.268      4.706      0.014      0.050      0.300
 C6   C1 #3      C2     2    3    2    3     117.268      4.706      0.030      0.107      0.300
 C1   C2 #4      C3     3    2    2    2     122.139     10.842      0.014      0.043      0.112
 C3   C2 #4      C1     2    2    3    2     122.139     10.842      0.001      0.003      0.155
 C1   C2 #4      H2     3    2    5    1     116.395     -0.896      0.014     -0.008      0.264
 H2   C2 #4      C1     5    2    3    1     116.395     -0.896      0.001      0.000      0.156
 C3   C2 #4      H2     2    2    5    0     121.466      0.462      0.001      0.000      0.207
 H2   C2 #4      C3     5    2    2    0     121.466      0.462      0.001      0.000      0.157
 C2   C3 #5      C4     2    2    3    2     120.811      9.514      0.001      0.003      0.155
 C4   C3 #5      C2     3    2    2    2     120.811      9.514      0.001      0.003      0.112
 C2   C3 #5      H3     2    2    5    0     122.328      1.324      0.001      0.000      0.207
 H3   C3 #5      C2     5    2    2    0     122.328      1.324      0.000      0.000      0.157
 C4   C3 #5      H3     3    2    5    1     116.860     -0.431      0.001      0.000      0.264
 H3   C3 #5      C4     5    2    3    1     116.860     -0.431      0.000      0.000      0.156
 O1   C4 #6      C3     7    3    2    1     121.199     -1.424      0.002     -0.006      0.794
 C3   C4 #6      O1     2    3    7    1     121.199     -1.424      0.001     -0.001      0.214
 O1   C4 #6      C5     7    3    2    1     121.168     -1.455      0.002     -0.006      0.794
 C5   C4 #6      O1     2    3    7    1     121.168     -1.455      0.005     -0.004      0.214
 C3   C4 #6      C5     2    3    2    3     117.633      5.071      0.001      0.004      0.300
 C5   C4 #6      C3     2    3    2    3     117.633      5.071      0.005      0.021      0.300
 C4   C5 #7      C6     3    2    2    2     122.727     11.430      0.005      0.017      0.112
 C6   C5 #7      C4     2    2    3    2     122.727     11.430      0.008      0.037      0.155
 C4   C5 #7      H5     3    2    5    1     114.151     -3.140      0.005     -0.011      0.264
 H5   C5 #7      C4     5    2    3    1     114.151     -3.140      0.000      0.000      0.156
 C6   C5 #7      H5     2    2    5    0     123.122      2.118      0.008      0.009      0.207
 H5   C5 #7      C6     5    2    2    0     123.122      2.118      0.000      0.000      0.157
 C1   C6 #8      C5     3    2    2    2     119.422      8.125      0.030      0.069      0.112
 C5   C6 #8      C1     2    2    3    2     119.422      8.125      0.008      0.026      0.155
 C1   C6 #8      C7     3    2    2    3     116.361     -2.095      0.030     -0.048      0.300
 C7   C6 #8      C1     2    2    3    3     116.361     -2.095      0.024     -0.038      0.300
 C5   C6 #8      C7     2    2    2    1     124.217      2.667      0.008      0.012      0.219
 C7   C6 #8      C5     2    2    2    1     124.217      2.667      0.024      0.041      0.250
 C6   C7 #9      C8     2    2    2    1     118.201     -3.349      0.024     -0.051      0.250
 C8   C7 #9      C6     2    2    2    1     118.201     -3.349      0.010     -0.019      0.219
 C6   C7 #9      C10    2    2    1    2     120.642      3.713      0.024      0.061      0.269
 C10  C7 #9      C6     1    2    2    2     120.642      3.713      0.021      0.043      0.222
 C8   C7 #9      C10    2    2    1    0     121.157     -0.984      0.010     -0.005      0.207
 C10  C7 #9      C8     1    2    2    0     121.157     -0.984      0.021     -0.011      0.203
 C7   C8 #10     C9     2    2    1    0     125.050      2.909      0.010      0.015      0.207
 C9   C8 #10     C7     1    2    2    0     125.050      2.909      0.027      0.040      0.203
 C7   C8 #10     H8     2    2    5    0     119.306     -1.698      0.010     -0.009      0.207
 H8   C8 #10     C7     5    2    2    0     119.306     -1.698      0.006     -0.004      0.157
 C9   C8 #10     H8     1    2    5    0     115.645     -4.463      0.027     -0.066      0.215
 H8   C8 #10     C9     5    2    1    0     115.645     -4.463      0.006     -0.008      0.128
 N1   C9 #11     C8     9    1    2    0     114.591      5.014      0.010      0.039      0.300
 C8   C9 #11     N1     2    1    9    0     114.591      5.014      0.027      0.103      0.300
 N1   C9 #11     C11    9    1    1    0     106.939     -1.255      0.010     -0.010      0.300
 C11  C9 #11     N1     1    1    9    0     106.939     -1.255      0.026     -0.025      0.300
 N1   C9 #11     C12    9    1    1    0     106.937     -1.257      0.010     -0.010      0.300
 C12  C9 #11     N1     1    1    9    0     106.937     -1.257      0.026     -0.025      0.300
 C8   C9 #11     C11    2    1    1    0     109.285     -0.160      0.027     -0.002      0.197
 C11  C9 #11     C8     1    1    2    0     109.285     -0.160      0.026     -0.001      0.136
 C8   C9 #11     C12    2    1    1    0     109.283     -0.162      0.027     -0.002      0.197
 C12  C9 #11     C8     1    1    2    0     109.283     -0.162      0.026     -0.001      0.136
 C11  C9 #11     C12    1    1    1    0     109.706      0.098      0.026      0.001      0.206
 C12  C9 #11     C11    1    1    1    0     109.706      0.098      0.026      0.001      0.206
 C7   C10 #12    H110   2    1    5    0     110.761      0.469      0.021      0.006      0.234
 H110 C10 #12    C7     5    1    2    0     110.761      0.469      0.002      0.000      0.088
 C7   C10 #12    H210   2    1    5    0     110.759      0.467      0.021      0.006      0.234
 H210 C10 #12    C7     5    1    2    0     110.759      0.467      0.002      0.000      0.088
 C7   C10 #12    H310   2    1    5    0     111.933      1.641      0.021      0.020      0.234
 H310 C10 #12    C7     5    1    2    0     111.933      1.641      0.003      0.001      0.088
 H110 C10 #12    H210   5    1    5    0     108.889      0.053      0.002      0.000      0.115
 H210 C10 #12    H110   5    1    5    0     108.889      0.053      0.002      0.000      0.115
 H110 C10 #12    H310   5    1    5    0     107.170     -1.666      0.002     -0.001      0.115
 H310 C10 #12    H110   5    1    5    0     107.170     -1.666      0.003     -0.001      0.115
 H210 C10 #12    H310   5    1    5    0     107.171     -1.665      0.002     -0.001      0.115
 H310 C10 #12    H210   5    1    5    0     107.171     -1.665      0.003     -0.001      0.115
 C9   C11 #13    H111   1    1    5    0     111.150      0.601      0.026      0.009      0.227
 H111 C11 #13    C9     5    1    1    0     111.150      0.601      0.004      0.000      0.070
 C9   C11 #13    H211   1    1    5    0     111.122      0.573      0.026      0.009      0.227
 H211 C11 #13    C9     5    1    1    0     111.122      0.573      0.003      0.000      0.070
 C9   C11 #13    H311   1    1    5    0     111.663      1.114      0.026      0.017      0.227
 H311 C11 #13    C9     5    1    1    0     111.663      1.114      0.003      0.001      0.070
 H111 C11 #13    H211   5    1    5    0     107.082     -1.754      0.004     -0.002      0.115
 H211 C11 #13    H111   5    1    5    0     107.082     -1.754      0.003     -0.002      0.115
 H111 C11 #13    H311   5    1    5    0     107.863     -0.973      0.004     -0.001      0.115
 H311 C11 #13    H111   5    1    5    0     107.863     -0.973      0.003     -0.001      0.115
 H211 C11 #13    H311   5    1    5    0     107.759     -1.077      0.003     -0.001      0.115
 H311 C11 #13    H211   5    1    5    0     107.759     -1.077      0.003     -0.001      0.115
 C9   C12 #14    H112   1    1    5    0     111.121      0.572      0.026      0.009      0.227
 H112 C12 #14    C9     5    1    1    0     111.121      0.572      0.003      0.000      0.070
 C9   C12 #14    H212   1    1    5    0     111.662      1.113      0.026      0.017      0.227
 H212 C12 #14    C9     5    1    1    0     111.662      1.113      0.003      0.001      0.070
 C9   C12 #14    H312   1    1    5    0     111.150      0.601      0.026      0.009      0.227
 H312 C12 #14    C9     5    1    1    0     111.150      0.601      0.004      0.000      0.070
 H112 C12 #14    H212   5    1    5    0     107.757     -1.079      0.003     -0.001      0.115
 H212 C12 #14    H112   5    1    5    0     107.757     -1.079      0.003     -0.001      0.115
 H112 C12 #14    H312   5    1    5    0     107.084     -1.752      0.003     -0.002      0.115
 H312 C12 #14    H112   5    1    5    0     107.084     -1.752      0.004     -0.002      0.115
 H212 C12 #14    H312   5    1    5    0     107.864     -0.972      0.003     -0.001      0.115
 H312 C12 #14    H212   5    1    5    0     107.864     -0.972      0.004     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5307


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C6 #8          9  3  2  2         0.000       0.000      0.130
 N1   C1   C6   C2 #4          9  3  2  2         0.000       0.000      0.130
 C2   C1   C6   N1 #2          2  3  2  9         0.000       0.000      0.130
 C1   C2   C3   H2 #15         3  2  2  5         0.000       0.000      0.012
 C1   C2   H2   C3 #5          3  2  5  2         0.000       0.000      0.012
 C3   C2   H2   C1 #3          2  2  5  3         0.000       0.000      0.012
 C2   C3   C4   H3 #16         2  2  3  5         0.000       0.000      0.012
 C2   C3   H3   C4 #6          2  2  5  3         0.000       0.000      0.012
 C4   C3   H3   C2 #4          3  2  5  2         0.000       0.000      0.012
 O1   C4   C3   C5 #7          7  3  2  2         0.000       0.000      0.130
 O1   C4   C5   C3 #5          7  3  2  2         0.000       0.000      0.130
 C3   C4   C5   O1 #1          2  3  2  7         0.000       0.000      0.130
 C4   C5   C6   H5 #17         3  2  2  5         0.000       0.000      0.012
 C4   C5   H5   C6 #8          3  2  5  2         0.000       0.000      0.012
 C6   C5   H5   C4 #6          2  2  5  3         0.000       0.000      0.012
 C1   C6   C5   C7 #9          3  2  2  2         0.000       0.000      0.020
 C1   C6   C7   C5 #7          3  2  2  2         0.000       0.000      0.020
 C5   C6   C7   C1 #3          2  2  2  3         0.000       0.000      0.020
 C6   C7   C8   C10 #12        2  2  2  1         0.000       0.000      0.027
 C6   C7   C10  C8 #10         2  2  1  2         0.000       0.000      0.027
 C8   C7   C10  C6 #8          2  2  1  2         0.000       0.000      0.027
 C7   C8   C9   H8 #18         2  2  1  5         0.000       0.000      0.013
 C7   C8   H8   C9 #11         2  2  5  1         0.000       0.000      0.013
 C9   C8   H8   C7 #9          1  2  5  2         0.000       0.000      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C4 #6      C3 #5      C2        7   3   2   2     1     179.996     0.000   0.362   1.978   0.000
 O1   C4 #6      C3 #5      H3        7   3   2   5     1       0.002     0.000   0.000   2.046   0.000
 O1   C4 #6      C5 #7      C6        7   3   2   2     1    -179.999     0.000   0.362   1.978   0.000
 O1   C4 #6      C5 #7      H5        7   3   2   5     1       0.001     0.000   0.000   2.046   0.000
 N1   C1 #3      C2 #4      C3        9   3   2   2     1     179.998     0.000   0.296   1.514   0.481
 N1   C1 #3      C2 #4      H2        9   3   2   5     1       0.002    -0.760  -0.290   1.519  -0.470
 N1   C1 #3      C6 #8      C5        9   3   2   2     1     179.998     0.000   0.296   1.514   0.481
 N1   C1 #3      C6 #8      C7        9   3   2   2     1      -0.001     0.777   0.296   1.514   0.481
 N1   C9 #11     C8 #10     C7        9   1   2   2     0       0.002    -0.650   0.000   0.000  -0.650
 N1   C9 #11     C8 #10     H8        9   1   2   5     0    -180.000     0.000   0.000   0.000   0.000
 N1   C9 #11     C11 #13    H111      9   1   1   5     0     -62.816     0.002   0.000   0.000   0.300
 N1   C9 #11     C11 #13    H211      9   1   1   5     0      56.334     0.003   0.000   0.000   0.300
 N1   C9 #11     C11 #13    H311      9   1   1   5     0     176.683     0.002   0.000   0.000   0.300
 N1   C9 #11     C12 #14    H112      9   1   1   5     0     -56.338     0.003   0.000   0.000   0.300
 N1   C9 #11     C12 #14    H212      9   1   1   5     0    -176.684     0.002   0.000   0.000   0.300
 N1   C9 #11     C12 #14    H312      9   1   1   5     0      62.813     0.002   0.000   0.000   0.300
 C1   N1 #2      C9 #11     C8        3   9   1   2     0      -0.003     0.000   0.000   0.000   0.000
 C1   N1 #2      C9 #11     C11       3   9   1   1     0     121.266     0.000   0.000   0.000   0.000
 C1   N1 #2      C9 #11     C12       3   9   1   1     0    -121.268     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C4        3   2   2   3     0       0.007     0.000   0.000  12.000   0.000
 C1   C2 #4      C3 #5      H3        3   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C1   C6 #8      C5 #7      C4        3   2   2   3     0       0.000     0.000   0.000  12.000   0.000
 C1   C6 #8      C5 #7      H5        3   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C1   C6 #8      C7 #9      C8        3   2   2   2     1      -0.001     0.000   0.000   1.800   0.000
 C1   C6 #8      C7 #9      C10       3   2   2   1     1     180.000     0.000   0.000   1.800   0.000
 C2   C1 #3      N1 #2      C9        2   3   9   1     0     179.999     0.000   0.000  16.000   0.000
 C2   C1 #3      C6 #8      C5        2   3   2   2     1       0.002     0.000   0.000   2.500   0.000
 C2   C1 #3      C6 #8      C7        2   3   2   2     1    -179.997     0.000   0.000   2.500   0.000
 C2   C3 #5      C4 #6      C5        2   2   3   2     1      -0.005     0.000   0.000   2.500   0.000
 C3   C2 #4      C1 #3      C6        2   2   3   2     1      -0.006     0.000   0.000   2.500   0.000
 C3   C4 #6      C5 #7      C6        2   3   2   2     1       0.001     0.000   0.000   2.500   0.000
 C3   C4 #6      C5 #7      H5        2   3   2   5     1    -179.999     0.000   0.000   2.500   0.000
 C4   C3 #5      C2 #4      H2        3   2   2   5     0    -179.998     0.000   0.000  12.000   0.000
 C4   C5 #7      C6 #8      C7        3   2   2   2     0     179.999     0.000   0.000  12.000   0.000
 C5   C4 #6      C3 #5      H3        2   3   2   5     1    -179.998     0.000   0.000   2.500   0.000
 C5   C6 #8      C7 #9      C8        2   2   2   2     1    -180.000     0.000   0.094   1.621   0.877
 C5   C6 #8      C7 #9      C10       2   2   2   1     1       0.001    -0.728  -0.418   2.089  -0.310
 C6   C1 #3      N1 #2      C9        2   3   9   1     0       0.003     0.000   0.000  16.000   0.000
 C6   C1 #3      C2 #4      H2        2   3   2   5     1     179.999     0.000   0.000   2.500   0.000
 C6   C7 #9      C8 #10     C9        2   2   2   1     0       0.000     0.000   0.000  12.000   0.000
 C6   C7 #9      C8 #10     H8        2   2   2   5     0    -179.998     0.000   0.000  12.000   0.000
 C6   C7 #9      C10 #12    H110      2   2   1   5     2     -60.464     0.000   0.000   0.000   0.055
 C6   C7 #9      C10 #12    H210      2   2   1   5     2      60.462     0.000   0.000   0.000   0.055
 C6   C7 #9      C10 #12    H310      2   2   1   5     2     179.999     0.000   0.000   0.000   0.055
 C7   C6 #8      C5 #7      H5        2   2   2   5     0      -0.001     0.000   0.000  12.000   0.000
 C7   C8 #10     C9 #11     C11       2   2   1   1     0    -119.971    -0.548  -0.494   0.274  -0.630
 C7   C8 #10     C9 #11     C12       2   2   1   1     0     119.970    -0.548  -0.494   0.274  -0.630
 C8   C7 #9      C10 #12    H110      2   2   1   5     0     119.537    -0.718   0.501  -0.410  -0.535
 C8   C7 #9      C10 #12    H210      2   2   1   5     0    -119.537    -0.718   0.501  -0.410  -0.535
 C8   C7 #9      C10 #12    H310      2   2   1   5     0       0.000    -0.034   0.501  -0.410  -0.535
 C8   C9 #11     C11 #13    H111      2   1   1   5     0      61.755    -0.082   0.321  -0.411   0.144
 C8   C9 #11     C11 #13    H211      2   1   1   5     0    -179.095     0.000   0.321  -0.411   0.144
 C8   C9 #11     C11 #13    H311      2   1   1   5     0     -58.746    -0.056   0.321  -0.411   0.144
 C8   C9 #11     C12 #14    H112      2   1   1   5     0     179.093     0.000   0.321  -0.411   0.144
 C8   C9 #11     C12 #14    H212      2   1   1   5     0      58.747    -0.056   0.321  -0.411   0.144
 C8   C9 #11     C12 #14    H312      2   1   1   5     0     -61.756    -0.082   0.321  -0.411   0.144
 C9   C8 #10     C7 #9      C10       1   2   2   1     0     179.999     0.000  -0.403  12.000   0.000
 C10  C7 #9      C8 #10     H8        1   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 C11  C9 #11     C8 #10     H8        1   1   2   5     0      60.027     0.056   0.075   0.000   0.358
 C11  C9 #11     C12 #14    H112      1   1   1   5     0      59.293     0.017   0.639  -0.630   0.264
 C11  C9 #11     C12 #14    H212      1   1   1   5     0     -61.053    -0.008   0.639  -0.630   0.264
 C11  C9 #11     C12 #14    H312      1   1   1   5     0     178.445     0.000   0.639  -0.630   0.264
 C12  C9 #11     C8 #10     H8        1   1   2   5     0     -60.031     0.056   0.075   0.000   0.358
 C12  C9 #11     C11 #13    H111      1   1   1   5     0    -178.446     0.000   0.639  -0.630   0.264
 C12  C9 #11     C11 #13    H211      1   1   1   5     0     -59.296     0.017   0.639  -0.630   0.264
 C12  C9 #11     C11 #13    H311      1   1   1   5     0      61.053    -0.008   0.639  -0.630   0.264
 H2   C2 #4      C3 #5      H3        5   2   2   5     0      -0.005     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -4.0610


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     2.366    24.868    52.212   -27.344   -20.785    -1.717

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      O1 #1       4.099   -0.054    0.023   -0.077  -19.217  3.776  0.066 
 C2 #4      O1 #1       3.546   -0.022    0.211   -0.233    5.354  3.916  0.061 
 C3 #5      N1 #2       3.592   -0.009    0.266   -0.274    6.454  4.015  0.066 
 C4 #6      N1 #2       4.158   -0.060    0.029   -0.089  -29.725  3.892  0.069 
 C4 #6      C1 #3       2.875    1.704    2.822   -1.118   19.412  3.984  0.068 
 C5 #7      N1 #2       3.652   -0.029    0.217   -0.246    6.349  4.015  0.066 
 C5 #7      C2 #4       2.840    3.380    5.052   -1.673    1.585  4.193  0.068 
 C6 #8      O1 #1       3.571   -0.029    0.193   -0.222   -0.564  3.916  0.061 
 C6 #8      C3 #5       2.885    2.878    4.391   -1.514   -0.166  4.193  0.068 
 C7 #9      N1 #2       2.901    1.642    2.726   -1.085    8.117  4.015  0.066 
 C7 #9      C2 #4       3.852   -0.039    0.197   -0.236    1.196  4.193  0.068 
 C7 #9      C3 #5       4.336   -0.065    0.044   -0.109    1.419  4.193  0.068 
 C7 #9      C4 #6       3.834   -0.052    0.153   -0.206   -4.796  4.095  0.067 
 C8 #10     C1 #3       2.759    3.518    5.226   -1.708  -10.763  4.095  0.067 
 C8 #10     C2 #4       4.240   -0.067    0.059   -0.126    3.025  4.193  0.068 
 C8 #10     C5 #7       3.653    0.039    0.372   -0.333    2.629  4.193  0.068 
 C9 #11     C2 #4       3.743   -0.039    0.193   -0.232   -3.421  4.075  0.067 
 C9 #11     C5 #7       4.235   -0.063    0.040   -0.103   -4.037  4.075  0.067 
 C9 #11     C6 #8       2.898    1.979    3.184   -1.205    0.467  4.075  0.067 
 C10 #12    N1 #2       4.404   -0.046    0.013   -0.059   -7.171  3.867  0.069 
 C10 #12    C1 #3       3.908   -0.068    0.080   -0.148    3.663  3.961  0.068 
 C10 #12    C4 #6       4.453   -0.048    0.015   -0.063    5.516  3.961  0.068 
 C10 #12    C5 #7       2.980    1.424    2.431   -1.007   -1.540  4.075  0.067 
 C10 #12    C9 #11      3.910   -0.068    0.074   -0.142    3.340  3.938  0.068 
 C11 #13    C1 #3       3.415    0.065    0.421   -0.356    0.000  3.961  0.068 
 C11 #13    C2 #4       4.599   -0.046    0.014   -0.060    0.000  4.075  0.067 
 C11 #13    C6 #8       3.984   -0.066    0.089   -0.154    0.000  4.075  0.067 
 C11 #13    C7 #9       3.559    0.033    0.354   -0.321    0.000  4.075  0.067 
 C12 #14    C1 #3       3.415    0.065    0.421   -0.356    0.000  3.961  0.068 
 C12 #14    C2 #4       4.599   -0.046    0.014   -0.060    0.000  4.075  0.067 
 C12 #14    C6 #8       3.984   -0.066    0.089   -0.154    0.000  4.075  0.067 
 C12 #14    C7 #9       3.559    0.033    0.354   -0.321    0.000  4.075  0.067 
 H2 #15     N1 #2       2.560    0.641    1.103   -0.462   -9.963  3.489  0.031 
 H2 #15     C4 #6       3.437   -0.024    0.055   -0.079    5.798  3.633  0.027 
 H2 #15     C5 #7       3.923   -0.023    0.016   -0.039   -1.700  3.793  0.025 
 H2 #15     C6 #8       3.511   -0.017    0.065   -0.081    0.151  3.793  0.025 
 H3 #16     O1 #1       2.594    0.261    0.593   -0.332   -8.055  3.280  0.036 
 H3 #16     C1 #3       3.465   -0.025    0.050   -0.075    4.477  3.633  0.027 
 H3 #16     C5 #7       3.484   -0.014    0.071   -0.086   -1.434  3.793  0.025 
 H3 #16     C6 #8       3.966   -0.023    0.014   -0.037    0.179  3.793  0.025 
 H3 #16     H2 #15      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H5 #17     O1 #1       2.551    0.339    0.708   -0.369   -8.187  3.280  0.036 
 H5 #17     C1 #3       3.467   -0.025    0.050   -0.075    4.475  3.633  0.027 
 H5 #17     C2 #4       3.918   -0.024    0.016   -0.040   -1.702  3.793  0.025 
 H5 #17     C3 #5       3.463   -0.012    0.077   -0.089   -1.442  3.793  0.025 
 H5 #17     C7 #9       2.767    0.543    0.921   -0.378   -1.833  3.793  0.025 
 H5 #17     C10 #12     2.684    0.470    0.845   -0.375    2.518  3.599  0.028 
 H8 #18     N1 #2       3.476   -0.031    0.033   -0.064   -7.374  3.489  0.031 
 H8 #18     C1 #3       3.845   -0.025    0.013   -0.038    5.386  3.633  0.027 
 H8 #18     C6 #8       3.398   -0.004    0.097   -0.101    0.156  3.793  0.025 
 H8 #18     C10 #12     2.675    0.491    0.874   -0.383    1.895  3.599  0.028 
 H8 #18     C11 #13     2.798    0.265    0.552   -0.287    0.000  3.599  0.028 
 H8 #18     C12 #14     2.798    0.265    0.552   -0.287    0.000  3.599  0.028 
 H111 #19   N1 #2       2.696    0.321    0.653   -0.332    0.000  3.489  0.031 
 H111 #19   C1 #3       3.397   -0.021    0.064   -0.085    0.000  3.633  0.027 
 H111 #19   C6 #8       3.842   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H111 #19   C7 #9       3.531   -0.018    0.061   -0.078    0.000  3.793  0.025 
 H111 #19   C8 #10      2.756    0.569    0.957   -0.388    0.000  3.793  0.025 
 H111 #19   C12 #14     3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H211 #20   N1 #2       2.643    0.425    0.802   -0.377    0.000  3.489  0.031 
 H211 #20   C1 #3       3.809   -0.025    0.015   -0.040    0.000  3.633  0.027 
 H211 #20   C8 #10      3.447   -0.010    0.081   -0.092    0.000  3.793  0.025 
 H211 #20   C12 #14     2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H311 #21   N1 #2       3.387   -0.030    0.045   -0.076    0.000  3.489  0.031 
 H311 #21   C7 #9       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H311 #21   C8 #10      2.739    0.612    1.015   -0.403    0.000  3.793  0.025 
 H311 #21   C12 #14     2.781    0.289    0.587   -0.299    0.000  3.599  0.028 
 H311 #21   H8 #18      2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H110 #22   C5 #7       2.982    0.195    0.429   -0.234    0.000  3.793  0.025 
 H110 #22   C6 #8       2.878    0.328    0.622   -0.294    0.000  3.793  0.025 
 H110 #22   C8 #10      3.197    0.049    0.198   -0.149    0.000  3.793  0.025 
 H110 #22   H5 #17      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H210 #23   C5 #7       2.982    0.195    0.429   -0.234    0.000  3.793  0.025 
 H210 #23   C6 #8       2.878    0.328    0.622   -0.294    0.000  3.793  0.025 
 H210 #23   C8 #10      3.197    0.049    0.198   -0.149    0.000  3.793  0.025 
 H210 #23   H5 #17      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H310 #24   C5 #7       4.058   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H310 #24   C6 #8       3.490   -0.015    0.070   -0.085    0.000  3.793  0.025 
 H310 #24   C8 #10      2.611    1.039    1.587   -0.547    0.000  3.793  0.025 
 H310 #24   H8 #18      2.335    0.170    0.376   -0.205    0.000  2.970  0.022 
 H112 #25   N1 #2       2.643    0.425    0.802   -0.377    0.000  3.489  0.031 
 H112 #25   C1 #3       3.809   -0.025    0.015   -0.040    0.000  3.633  0.027 
 H112 #25   C8 #10      3.447   -0.010    0.081   -0.092    0.000  3.793  0.025 
 H112 #25   C11 #13     2.759    0.324    0.639   -0.314    0.000  3.599  0.028 
 H112 #25   H211 #20    2.554    0.023    0.138   -0.115    0.000  2.970  0.022 
 H112 #25   H311 #21    3.128   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H212 #26   N1 #2       3.387   -0.030    0.045   -0.076    0.000  3.489  0.031 
 H212 #26   C7 #9       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H212 #26   C8 #10      2.739    0.612    1.015   -0.403    0.000  3.793  0.025 
 H212 #26   C11 #13     2.781    0.289    0.587   -0.299    0.000  3.599  0.028 
 H212 #26   H8 #18      2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H212 #26   H211 #20    3.128   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H212 #26   H311 #21    2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H312 #27   N1 #2       2.696    0.322    0.653   -0.332    0.000  3.489  0.031 
 H312 #27   C1 #3       3.397   -0.021    0.064   -0.085    0.000  3.633  0.027 
 H312 #27   C6 #8       3.842   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H312 #27   C7 #9       3.531   -0.018    0.061   -0.078    0.000  3.793  0.025 
 H312 #27   C8 #10      2.756    0.569    0.957   -0.388    0.000  3.793  0.025 
 H312 #27   C11 #13     3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DISJOE
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O1 #2        32    O2 #3        32    O3 #4        35
 O4 #5         6    N1 #6        45    C1 #7         2    C2 #8         2
 C3 #9         1    C4 #10        1    H3 #11        5    H4 #12        5
 H5 #13        5    H3F #14       5    H4F #15       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O1 #2       O2N    O2 #3       O2N    O3 #4       OM2 
 O4 #5       OC=C   N1 #6       NO2    C1 #7       C=C    C2 #8       C=C 
 C3 #9       CR     C4 #10      CR     H3 #11      HC     H4 #12      HC  
 H5 #13      HC     H3F #14     HC     H4F #15     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    O1 #2     -0.520    O2 #3     -0.520    O3 #4     -0.850
 O4 #5     -0.357    N1 #6      0.836    C1 #7      0.344    C2 #8     -0.073
 C3 #9      0.280    C4 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H3F #14    0.000    H4F #15    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2      0.000    O2 #3      0.000    O3 #4     -1.000
 O4 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H3F #14    0.000    H4F #15    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     76.64152
 
 Bond Stretching          2.35427
 Angle Bending           13.94936
 Out-of-Plane Bending     0.64063
 Stretch-Bend            -0.65254
 Bond Torsion
     Rotatable Bonds      6.01628
     Ring Bonds           0.00000
     Total Torsion        6.01628
 Nonbonded
     vdW Repulsion       28.83556
     vdW Attraction     -14.21104
     Net vdW             14.62453
 Electrostatic           39.70899
 
     RMS gradient =  2.97E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #7         12    2     0      1.734    1.720    0.014     0.045     3.390
 O1 #2      N1 #6         32   45     0      1.246    1.233    0.013     0.108     9.420
 O2 #3      N1 #6         32   45     0      1.246    1.233    0.013     0.108     9.420
 O3 #4      C2 #8         35    2     0      1.270    1.250    0.020     0.286    10.343
 O4 #5      C2 #8          6    2     0      1.425    1.373    0.052     0.986     5.520
 O4 #5      C3 #9          6    1     0      1.430    1.418    0.012     0.054     5.047
 N1 #6      C1 #7         45    2     0      1.455    1.430    0.025     0.207     4.725
 C1 #7      C2 #8          2    2     0      1.361    1.333    0.028     0.516     9.505
 C3 #9      C4 #10         1    1     0      1.519    1.508    0.011     0.033     4.258
 C3 #9      H3 #11         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #9      H3F #14        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #10     H4 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #10     H5 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     H4F #15        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.3543


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O4 #5      C3     2    6    1    0     115.222    103.614     11.608      2.625      0.967
 O1   N1 #6      O2    32   45   32    0     124.289    128.036     -3.747      0.463      1.467
 O1   N1 #6      C1    32   45    2    0     117.529    118.082     -0.553      0.009      1.294
 O2   N1 #6      C1    32   45    2    0     117.527    118.082     -0.555      0.009      1.294
 CL1  C1 #7      N1    12    2   45    0     116.053    115.543      0.510      0.006      1.076
 CL1  C1 #7      C2    12    2    2    0     125.286    120.132      5.154      0.523      0.931
 N1   C1 #7      C2    45    2    2    0     118.661    109.231      9.430      2.175      1.194
 O3   C2 #8      O4    35    2    6    0     122.795    132.391     -9.596      2.524      1.172
 O3   C2 #8      C1    35    2    2    0     126.591    137.103    -10.512      2.369      0.911
 O4   C2 #8      C1     6    2    2    0     110.614    121.267    -10.653      2.986      1.117
 O4   C3 #9      C4     6    1    1    0     107.732    108.133     -0.401      0.004      0.992
 O4   C3 #9      H3     6    1    5    0     110.469    108.577      1.892      0.060      0.781
 O4   C3 #9      H3F    6    1    5    0     110.470    108.577      1.893      0.061      0.781
 C4   C3 #9      H3     1    1    5    0     108.947    110.549     -1.602      0.036      0.636
 C4   C3 #9      H3F    1    1    5    0     108.948    110.549     -1.601      0.036      0.636
 H3   C3 #9      H3F    5    1    5    0     110.213    108.836      1.377      0.021      0.516
 C3   C4 #10     H4     1    1    5    0     110.608    110.549      0.059      0.000      0.636
 C3   C4 #10     H5     1    1    5    0     110.892    110.549      0.343      0.002      0.636
 C3   C4 #10     H4F    1    1    5    0     110.605    110.549      0.056      0.000      0.636
 H4   C4 #10     H5     5    1    5    0     108.853    108.836      0.017      0.000      0.516
 H4   C4 #10     H4F    5    1    5    0     106.922    108.836     -1.914      0.042      0.516
 H5   C4 #10     H4F    5    1    5    0     108.852    108.836      0.016      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.9494


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O4 #5      C3     2    6    1    0     115.222     11.608      0.052      0.574      0.375
 C3   O4 #5      C2     1    6    2    0     115.222     11.608      0.012      0.057      0.157
 O1   N1 #6      O2    32   45   32    0     124.289     -3.747      0.013     -0.036      0.300
 O2   N1 #6      O1    32   45   32    0     124.289     -3.747      0.013     -0.036      0.300
 O1   N1 #6      C1    32   45    2    0     117.529     -0.553      0.013     -0.005      0.300
 C1   N1 #6      O1     2   45   32    0     117.529     -0.553      0.025     -0.011      0.300
 O2   N1 #6      C1    32   45    2    0     117.527     -0.555      0.013     -0.005      0.300
 C1   N1 #6      O2     2   45   32    0     117.527     -0.555      0.025     -0.011      0.300
 CL1  C1 #7      N1    12    2   45    0     116.053      0.510      0.014      0.009      0.500
 N1   C1 #7      CL1   45    2   12    0     116.053      0.510      0.025      0.010      0.300
 CL1  C1 #7      C2    12    2    2    0     125.286      5.154      0.014      0.089      0.500
 C2   C1 #7      CL1    2    2   12    0     125.286      5.154      0.028      0.110      0.300
 N1   C1 #7      C2    45    2    2    0     118.661      9.430      0.025      0.180      0.300
 C2   C1 #7      N1     2    2   45    0     118.661      9.430      0.028      0.201      0.300
 O3   C2 #8      O4    35    2    6    0     122.795     -9.596      0.020     -0.145      0.300
 O4   C2 #8      O3     6    2   35    0     122.795     -9.596      0.052     -0.379      0.300
 O3   C2 #8      C1    35    2    2    0     126.591    -10.512      0.020     -0.158      0.300
 C1   C2 #8      O3     2    2   35    0     126.591    -10.512      0.028     -0.224      0.300
 O4   C2 #8      C1     6    2    2    0     110.614    -10.653      0.052     -0.809      0.576
 C1   C2 #8      O4     2    2    6    0     110.614    -10.653      0.028     -0.089      0.118
 O4   C3 #9      C4     6    1    1    0     107.732     -0.401      0.012     -0.005      0.417
 C4   C3 #9      O4     1    1    6    0     107.732     -0.401      0.011     -0.002      0.173
 O4   C3 #9      H3     6    1    5    0     110.469      1.892      0.012      0.026      0.436
 H3   C3 #9      O4     5    1    6    0     110.469      1.892      0.003      0.000      0.013
 O4   C3 #9      H3F    6    1    5    0     110.470      1.893      0.012      0.026      0.436
 H3F  C3 #9      O4     5    1    6    0     110.470      1.893      0.003      0.000      0.013
 C4   C3 #9      H3     1    1    5    0     108.947     -1.602      0.011     -0.010      0.227
 H3   C3 #9      C4     5    1    1    0     108.947     -1.602      0.003     -0.001      0.070
 C4   C3 #9      H3F    1    1    5    0     108.948     -1.601      0.011     -0.010      0.227
 H3F  C3 #9      C4     5    1    1    0     108.948     -1.601      0.003     -0.001      0.070
 H3   C3 #9      H3F    5    1    5    0     110.213      1.377      0.003      0.001      0.115
 H3F  C3 #9      H3     5    1    5    0     110.213      1.377      0.003      0.001      0.115
 C3   C4 #10     H4     1    1    5    0     110.608      0.059      0.011      0.000      0.227
 H4   C4 #10     C3     5    1    1    0     110.608      0.059      0.002      0.000      0.070
 C3   C4 #10     H5     1    1    5    0     110.892      0.343      0.011      0.002      0.227
 H5   C4 #10     C3     5    1    1    0     110.892      0.343      0.001      0.000      0.070
 C3   C4 #10     H4F    1    1    5    0     110.605      0.056      0.011      0.000      0.227
 H4F  C4 #10     C3     5    1    1    0     110.605      0.056      0.002      0.000      0.070
 H4   C4 #10     H5     5    1    5    0     108.853      0.017      0.002      0.000      0.115
 H5   C4 #10     H4     5    1    5    0     108.853      0.017      0.001      0.000      0.115
 H4   C4 #10     H4F    5    1    5    0     106.922     -1.914      0.002     -0.001      0.115
 H4F  C4 #10     H4     5    1    5    0     106.922     -1.914      0.002     -0.001      0.115
 H5   C4 #10     H4F    5    1    5    0     108.852      0.016      0.001      0.000      0.115
 H4F  C4 #10     H5     5    1    5    0     108.852      0.016      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6525


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C1 #7         32 45 32  2        -8.441       0.234      0.150
 O1   N1   C1   O2 #3         32 45  2 32         7.860       0.203      0.150
 O2   N1   C1   O1 #2         32 45  2 32        -7.860       0.203      0.150
 CL1  C1   N1   C2 #8         12  2 45  2         0.000       0.000      0.020
 CL1  C1   C2   N1 #6         12  2  2 45         0.000       0.000      0.020
 N1   C1   C2   CL1 #1        45  2  2 12         0.000       0.000      0.020
 O3   C2   O4   C1 #7         35  2  6  2         0.000       0.000      0.020
 O3   C2   C1   O4 #5         35  2  2  6         0.000       0.000      0.020
 O4   C2   C1   O3 #4          6  2  2 35         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.6406


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #7      N1 #6      O1       12   2  45  32     0     -85.563     2.187   0.000   2.200   0.000
 CL1  C1 #7      N1 #6      O2       12   2  45  32     0      85.565     2.187   0.000   2.200   0.000
 CL1  C1 #7      C2 #8      O3       12   2   2  35     0     180.000     0.000   0.000  12.000   0.000
 CL1  C1 #7      C2 #8      O4       12   2   2   6     0       0.001     0.000   0.000  12.000   0.000
 O1   N1 #6      C1 #7      C2       32  45   2   2     0      94.438     2.199   0.000   2.212   0.000
 O2   N1 #6      C1 #7      C2       32  45   2   2     0     -94.434     2.199   0.000   2.212   0.000
 O3   C2 #8      O4 #5      C3       35   2   6   1     0       0.001     0.000   0.000   3.100   0.000
 O3   C2 #8      C1 #7      N1       35   2   2  45     0      -0.001     0.000   0.000  12.000   0.000
 O4   C2 #8      C1 #7      N1        6   2   2  45     0     180.000     0.000   0.000  12.000   0.000
 O4   C3 #9      C4 #10     H4        6   1   1   5     0      59.133     0.295  -0.654   1.072   0.279
 O4   C3 #9      C4 #10     H5        6   1   1   5     0     180.000     0.000  -0.654   1.072   0.279
 O4   C3 #9      C4 #10     H4F       6   1   1   5     0     -59.135     0.295  -0.654   1.072   0.279
 C1   C2 #8      O4 #5      C3        2   2   6   1     0    -180.000     0.000  -1.953   3.953  -1.055
 C2   O4 #5      C3 #9      C4        2   6   1   1     0    -180.000     0.000   0.000   0.000   0.200
 C2   O4 #5      C3 #9      H3        2   6   1   5     0     -61.104     0.000   0.000   0.000   0.306
 C2   O4 #5      C3 #9      H3F       2   6   1   5     0      61.103     0.000   0.000   0.000   0.306
 H3   C3 #9      C4 #10     H4        5   1   1   5     0     -60.731    -0.843   0.284  -1.386   0.314
 H3   C3 #9      C4 #10     H5        5   1   1   5     0      60.136    -0.830   0.284  -1.386   0.314
 H3   C3 #9      C4 #10     H4F       5   1   1   5     0    -178.999     0.000   0.284  -1.386   0.314
 H4   C4 #10     C3 #9      H3F       5   1   1   5     0     178.998     0.000   0.284  -1.386   0.314
 H5   C4 #10     C3 #9      H3F       5   1   1   5     0     -60.135    -0.830   0.284  -1.386   0.314
 H3F  C3 #9      C4 #10     H4F       5   1   1   5     0      60.730    -0.843   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.0163


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    60.350    14.625    28.836   -14.211    39.709     6.016

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      CL1 #1      3.344    0.141    0.860   -0.718    5.343  3.888  0.135 
 O2 #3      CL1 #1      3.343    0.141    0.860   -0.718    5.343  3.888  0.135 
 O3 #4      CL1 #1      3.958   -0.118    0.307   -0.425    7.395  4.203  0.143 
 O3 #4      O1 #2       3.430    0.100    0.478   -0.379   42.174  4.030  0.066 
 O3 #4      O2 #3       3.430    0.100    0.478   -0.379   42.175  4.030  0.066 
 O4 #5      CL1 #1      2.866    2.388    4.218   -1.830    4.265  3.866  0.132 
 N1 #6      O3 #4       2.828    3.645    5.445   -1.800  -61.464  4.178  0.073 
 N1 #6      O4 #5       3.658   -0.063    0.122   -0.185  -20.022  3.827  0.069 
 C2 #8      O1 #2       3.171    0.369    0.909   -0.540    2.947  3.955  0.064 
 C2 #8      O2 #3       3.171    0.369    0.909   -0.540    2.947  3.955  0.064 
 C3 #9      CL1 #1      4.291   -0.119    0.058   -0.176   -2.999  4.017  0.136 
 C3 #9      O3 #4       2.732    4.469    6.491   -2.022  -21.305  4.141  0.069 
 C3 #9      C1 #7       3.594    0.014    0.316   -0.302    6.591  4.075  0.067 
 C4 #10     CL1 #1      4.876   -0.065    0.011   -0.076    0.000  4.017  0.136 
 C4 #10     O3 #4       4.229   -0.068    0.053   -0.121    0.000  4.141  0.069 
 C4 #10     C1 #7       4.667   -0.043    0.011   -0.055    0.000  4.075  0.067 
 C4 #10     C2 #8       3.706   -0.029    0.218   -0.247    0.000  4.075  0.067 
 H3 #11     O3 #4       2.714    0.881    1.378   -0.497    0.000  3.879  0.025 
 H3 #11     C1 #7       3.943   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H3 #11     C2 #8       2.702    0.716    1.156   -0.440    0.000  3.793  0.025 
 H4 #12     O4 #5       2.636    0.244    0.563   -0.319    0.000  3.325  0.035 
 H4 #12     C2 #8       3.988   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H4 #12     H3 #11      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H5 #13     O4 #5       3.344   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H5 #13     H3 #11      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H3F #14    O3 #4       2.714    0.881    1.378   -0.497    0.000  3.879  0.025 
 H3F #14    C1 #7       3.943   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H3F #14    C2 #8       2.702    0.716    1.156   -0.440    0.000  3.793  0.025 
 H3F #14    H4 #12      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H3F #14    H5 #13      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H4F #15    O4 #5       2.636    0.244    0.563   -0.319    0.000  3.325  0.035 
 H4F #15    C2 #8       3.988   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H4F #15    H3 #11      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H4F #15    H3F #14     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DITRAZ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2        57    N1 #3        55    N2 #4        55
 N3 #5         8    C2 #6         1    H1 #7        36    H2 #8        36
 H33 #9       36    H4 #10       23    H5 #11       23    H6 #12        5
 H7 #13        5    H8 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       CNN+   N1 #3       NCN+   N2 #4       NCN+
 N3 #5       NR     C2 #6       CR     H1 #7       HNN+   H2 #8       HNN+
 H33 #9      HNN+   H4 #10      HNR    H5 #11      HNR    H6 #12      HC  
 H7 #13      HC     H8 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.361    C1 #2      0.840    N1 #3     -0.754    N2 #4     -0.527
 N3 #5     -0.497    C2 #6      0.230    H1 #7      0.450    H2 #8      0.450
 H33 #9     0.450    H4 #10     0.360    H5 #11     0.360    H6 #12     0.000
 H7 #13     0.000    H8 #14     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.500    N2 #4      0.500
 N3 #5      0.000    C2 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H33 #9     0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 H7 #13     0.000    H8 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     25.28388
 
 Bond Stretching          0.60358
 Angle Bending            5.16768
 Out-of-Plane Bending     0.01525
 Stretch-Bend             0.36747
 Bond Torsion
     Rotatable Bonds      7.91134
     Ring Bonds           0.00000
     Total Torsion        7.91134
 Nonbonded
     vdW Repulsion       10.84575
     vdW Attraction      -6.32054
     Net vdW              4.52521
 Electrostatic            6.69335
 
     RMS gradient =  2.77E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         15   57     0      1.734    1.713    0.021     0.116     3.993
 S1 #1      C2 #6         15    1     0      1.809    1.805    0.004     0.004     2.893
 C1 #2      N1 #3         57   55     0      1.313    1.319   -0.006     0.019     7.227
 C1 #2      N2 #4         57   55     0      1.334    1.319    0.015     0.113     7.227
 N1 #3      H1 #7         55   36     0      1.009    1.014   -0.005     0.013     6.744
 N1 #3      H2 #8         55   36     0      1.014    1.014    0.000     0.000     6.744
 N2 #4      N3 #5         55    8     0      1.392    1.360    0.032     0.296     4.229
 N2 #4      H33 #9        55   36     0      1.019    1.014    0.005     0.012     6.744
 N3 #5      H4 #10         8   23     0      1.026    1.019    0.007     0.021     6.490
 N3 #5      H5 #11         8   23     0      1.024    1.019    0.005     0.009     6.490
 C2 #6      H6 #12         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H7 #13         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H8 #14         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.6036


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    57   15    1    0      99.672     98.686      0.986      0.028      1.301
 S1   C1 #2      N1    15   57   55    0     115.476    123.646     -8.170      1.520      0.983
 S1   C1 #2      N2    15   57   55    0     123.293    123.646     -0.353      0.003      0.983
 N1   C1 #2      N2    55   57   55    0     121.214    126.476     -5.262      0.538      0.855
 C1   N1 #3      H1    57   55   36    0     123.433    119.499      3.934      0.219      0.663
 C1   N1 #3      H2    57   55   36    0     117.680    119.499     -1.819      0.049      0.663
 H1   N1 #3      H2    36   55   36    0     118.876    117.729      1.147      0.010      0.355
 C1   N2 #4      N3    57   55    8    0     120.061    113.209      6.852      1.234      1.259
 C1   N2 #4      H33   57   55   36    0     118.389    119.499     -1.110      0.018      0.663
 N3   N2 #4      H33    8   55   36    0     121.510    122.000     -0.490      0.003      0.656
 N2   N3 #5      H4    55    8   23    0     112.086    106.000      6.086      0.675      0.868
 N2   N3 #5      H5    55    8   23    0     111.853    106.000      5.853      0.625      0.868
 H4   N3 #5      H5    23    8   23    0     110.237    105.998      4.239      0.227      0.595
 S1   C2 #6      H6    15    1    5    0     110.601    109.609      0.992      0.012      0.576
 S1   C2 #6      H7    15    1    5    0     110.171    109.609      0.562      0.004      0.576
 S1   C2 #6      H8    15    1    5    0     109.383    109.609     -0.226      0.001      0.576
 H6   C2 #6      H7     5    1    5    0     109.197    108.836      0.361      0.001      0.516
 H6   C2 #6      H8     5    1    5    0     108.704    108.836     -0.132      0.000      0.516
 H7   C2 #6      H8     5    1    5    0     108.745    108.836     -0.091      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.1677


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    57   15    1    0      99.672      0.986      0.021      0.015      0.300
 C2   S1 #1      C1     1   15   57    0      99.672      0.986      0.004      0.003      0.300
 S1   C1 #2      N1    15   57   55    0     115.476     -8.170      0.021     -0.211      0.500
 N1   C1 #2      S1    55   57   15    0     115.476     -8.170     -0.006      0.037      0.300
 S1   C1 #2      N2    15   57   55    0     123.293     -0.353      0.021     -0.009      0.500
 N2   C1 #2      S1    55   57   15    0     123.293     -0.353      0.015     -0.004      0.300
 N1   C1 #2      N2    55   57   55    0     121.214     -5.262     -0.006      0.010      0.125
 N2   C1 #2      N1    55   57   55    0     121.214     -5.262      0.015     -0.025      0.125
 C1   N1 #3      H1    57   55   36    0     123.433      3.934     -0.006     -0.005      0.080
 H1   N1 #3      C1    36   55   57    0     123.433      3.934     -0.005     -0.005      0.093
 C1   N1 #3      H2    57   55   36    0     117.680     -1.819     -0.006      0.002      0.080
 H2   N1 #3      C1    36   55   57    0     117.680     -1.819      0.000      0.000      0.093
 H1   N1 #3      H2    36   55   36    0     118.876      1.147     -0.005     -0.002      0.106
 H2   N1 #3      H1    36   55   36    0     118.876      1.147      0.000      0.000      0.106
 C1   N2 #4      N3    57   55    8    0     120.061      6.852      0.015      0.077      0.300
 N3   N2 #4      C1     8   55   57    0     120.061      6.852      0.032      0.166      0.300
 C1   N2 #4      H33   57   55   36    0     118.389     -1.110      0.015     -0.003      0.080
 H33  N2 #4      C1    36   55   57    0     118.389     -1.110      0.005     -0.001      0.093
 N3   N2 #4      H33    8   55   36    0     121.510     -0.490      0.032     -0.012      0.300
 H33  N2 #4      N3    36   55    8    0     121.510     -0.490      0.005     -0.001      0.100
 N2   N3 #5      H4    55    8   23    0     112.086      6.086      0.032      0.148      0.300
 H4   N3 #5      N2    23    8   55    0     112.086      6.086      0.007      0.010      0.100
 N2   N3 #5      H5    55    8   23    0     111.853      5.853      0.032      0.142      0.300
 H5   N3 #5      N2    23    8   55    0     111.853      5.853      0.005      0.007      0.100
 H4   N3 #5      H5    23    8   23    0     110.237      4.239      0.007      0.014      0.190
 H5   N3 #5      H4    23    8   23    0     110.237      4.239      0.005      0.009      0.190
 S1   C2 #6      H6    15    1    5    0     110.601      0.992      0.004      0.003      0.255
 H6   C2 #6      S1     5    1   15    0     110.601      0.992      0.000      0.000      0.018
 S1   C2 #6      H7    15    1    5    0     110.171      0.562      0.004      0.002      0.255
 H7   C2 #6      S1     5    1   15    0     110.171      0.562      0.000      0.000      0.018
 S1   C2 #6      H8    15    1    5    0     109.383     -0.226      0.004     -0.001      0.255
 H8   C2 #6      S1     5    1   15    0     109.383     -0.226      0.000      0.000      0.018
 H6   C2 #6      H7     5    1    5    0     109.197      0.361      0.000      0.000      0.115
 H7   C2 #6      H6     5    1    5    0     109.197      0.361      0.000      0.000      0.115
 H6   C2 #6      H8     5    1    5    0     108.704     -0.132      0.000      0.000      0.115
 H8   C2 #6      H6     5    1    5    0     108.704     -0.132      0.000      0.000      0.115
 H7   C2 #6      H8     5    1    5    0     108.745     -0.091      0.000      0.000      0.115
 H8   C2 #6      H7     5    1    5    0     108.745     -0.091      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3675


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   N2 #4         15 57 55 55        -1.219       0.003      0.080
 S1   C1   N2   N1 #3         15 57 55 55         1.317       0.003      0.080
 N1   C1   N2   S1 #1         55 57 55 15        -1.287       0.003      0.080
 C1   N1   H1   H2 #8         57 55 36 36         1.056       0.000      0.020
 C1   N1   H2   H1 #7         57 55 36 36        -0.995       0.000      0.020
 H1   N1   H2   C1 #2         36 55 36 57         1.006       0.000      0.020
 C1   N2   N3   H33 #9        57 55  8 36        -2.014       0.002      0.020
 C1   N2   H33  N3 #5         57 55 36  8         1.982       0.002      0.020
 N3   N2   H33  C1 #2          8 55 36 57        -2.045       0.002      0.020
 N2   N3   H4   H5 #11        55  8 23 23        49.982       0.000      0.000
 N2   N3   H5   H4 #10        55  8 23 23       -49.871       0.000      0.000
 H4   N3   H5   N2 #4         23  8 23 55        49.142       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0153


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      H1       15  57  55  36     0     179.182     0.002   0.000  10.000   0.000
 S1   C1 #2      N1 #3      H2       15  57  55  36     0       0.374     0.000   0.000  10.000   0.000
 S1   C1 #2      N2 #4      N3       15  57  55   8     0       1.634     0.008   0.000  10.000   0.000
 S1   C1 #2      N2 #4      H33      15  57  55  36     0     179.344     0.001   0.000  10.000   0.000
 C1   S1 #1      C2 #6      H6       57  15   1   5     0      61.487     0.001   0.000   0.000   0.400
 C1   S1 #1      C2 #6      H7       57  15   1   5     0     -59.331     0.000   0.000   0.000   0.400
 C1   S1 #1      C2 #6      H8       57  15   1   5     0    -178.815     0.000   0.000   0.000   0.400
 C1   N2 #4      N3 #5      H4       57  55   8  23     0     -29.034     0.848   0.000   3.600   0.000
 C1   N2 #4      N3 #5      H5       57  55   8  23     0    -153.431     0.720   0.000   3.600   0.000
 N1   C1 #2      S1 #1      C2       55  57  15   1     0      96.896     1.402   0.000   1.423   0.000
 N1   C1 #2      N2 #4      N3       55  57  55   8     0    -179.906     0.000   0.000  10.000   0.000
 N1   C1 #2      N2 #4      H33      55  57  55  36     0      -2.196     0.974   0.273   8.025   0.692
 N2   C1 #2      S1 #1      C2       55  57  15   1     0     -84.562     1.410   0.000   1.423   0.000
 N2   C1 #2      N1 #3      H1       55  57  55  36     0       0.607     0.966   0.273   8.025   0.692
 N2   C1 #2      N1 #3      H2       55  57  55  36     0    -178.201     0.010   0.273   8.025   0.692
 H33  N2 #4      N3 #5      H4       36  55   8  23     0     153.329     0.725   0.000   3.600   0.000
 H33  N2 #4      N3 #5      H5       36  55   8  23     0      28.931     0.842   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =     7.9113


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.130     4.525    10.846    -6.321     6.693     7.911

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #5      S1 #1       2.993    4.062    6.518   -2.456   14.684  4.215  0.134 
 N3 #5      N1 #3       3.574   -0.044    0.190   -0.234   25.767  3.872  0.069 
 C2 #6      N1 #3       3.445   -0.020    0.247   -0.267  -12.366  3.819  0.068 
 C2 #6      N2 #4       3.423   -0.012    0.266   -0.278   -8.698  3.819  0.068 
 C2 #6      N3 #5       3.526    0.008    0.318   -0.309  -10.615  3.984  0.070 
 H1 #7      N2 #4       2.578    0.137    0.400   -0.263  -22.495  3.146  0.036 
 H2 #8      S1 #1       2.616   -0.023    0.068   -0.092  -15.175  2.793  0.030 
 H2 #8      N2 #4       3.207   -0.035    0.028   -0.064  -18.150  3.146  0.036 
 H2 #8      C2 #6       3.467   -0.030    0.016   -0.046    9.772  3.276  0.033 
 H33 #9     N1 #3       2.509    0.225    0.537   -0.312  -33.034  3.146  0.036 
 H33 #9     H1 #7       2.360   -0.007    0.077   -0.084   27.901  2.614  0.022 
 H4 #10     S1 #1       2.543   -0.014    0.097   -0.110  -16.640  2.793  0.030 
 H4 #10     C1 #2       2.510    0.349    0.707   -0.358   29.411  3.252  0.033 
 H4 #10     C2 #6       3.309   -0.033    0.029   -0.062    8.186  3.276  0.033 
 H5 #11     C1 #2       3.187   -0.033    0.043   -0.076   23.260  3.252  0.033 
 H5 #11     H33 #9      2.351   -0.005    0.081   -0.086   16.801  2.614  0.022 
 H6 #12     C1 #2       2.911    0.116    0.330   -0.214    0.000  3.563  0.029 
 H6 #12     N2 #4       3.187   -0.025    0.077   -0.102    0.000  3.409  0.033 
 H6 #12     N3 #5       3.005    0.106    0.308   -0.202    0.000  3.667  0.028 
 H6 #12     H4 #10      2.947   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H7 #13     C1 #2       2.885    0.138    0.365   -0.227    0.000  3.563  0.029 
 H7 #13     N1 #3       3.224   -0.028    0.066   -0.094    0.000  3.409  0.033 
 H7 #13     N2 #4       3.729   -0.026    0.010   -0.036    0.000  3.409  0.033 
 H8 #14     C1 #2       3.684   -0.028    0.019   -0.046    0.000  3.563  0.029 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DITYAG10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O1 #2         7    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9         3    C8 #10        1    C9 #11       20    C10 #12      20
 C11 #13      20    C12 #14      20    H2 #15        5    H3 #16        5
 H5 #17        5    H6 #18        5    H81 #19       5    H82 #20       5
 H9 #21        5    H101 #22      5    H102 #23      5    H111 #24      5
 H112 #25      5    H121 #26      5    H122 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O1 #2       O=CR   C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       C=OR   C8 #10      CR     C9 #11      CR4R   C10 #12     CR4R
 C11 #13     CR4R   C12 #14     CR4R   H2 #15      HC     H3 #16      HC  
 H5 #17      HC     H6 #18      HC     H81 #19     HC     H82 #20     HC  
 H9 #21      HC     H101 #22    HC     H102 #23    HC     H111 #24    HC  
 H112 #25    HC     H121 #26    HC     H122 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    O1 #2     -0.570    C1 #3      0.086    C2 #4     -0.150
 C3 #5     -0.150    C4 #6      0.177    C5 #7     -0.150    C6 #8     -0.150
 C7 #9      0.423    C8 #10     0.061    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    H2 #15     0.150    H3 #16     0.150
 H5 #17     0.150    H6 #18     0.150    H81 #19    0.000    H82 #20    0.000
 H9 #21     0.000    H101 #22   0.000    H102 #23   0.000    H111 #24   0.000
 H112 #25   0.000    H121 #26   0.000    H122 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    H2 #15     0.000    H3 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H81 #19    0.000    H82 #20    0.000
 H9 #21     0.000    H101 #22   0.000    H102 #23   0.000    H111 #24   0.000
 H112 #25   0.000    H121 #26   0.000    H122 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.54242
 
 Bond Stretching          2.75191
 Angle Bending            3.87521
 Out-of-Plane Bending     0.00009
 Stretch-Bend             0.01683
 Bond Torsion
     Rotatable Bonds     -0.56697
     Ring Bonds           6.16267
     Total Torsion        5.59571
 Nonbonded
     vdW Repulsion       48.40613
     vdW Attraction     -25.21825
     Net vdW             23.18789
 Electrostatic           11.11478
 
     RMS gradient =  2.10E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #6         12   37     0      1.720    1.721   -0.001     0.000     3.378
 O1 #2      C7 #9          7    3     0      1.229    1.222    0.007     0.050    12.950
 C1 #3      C2 #4         37   37     0      1.401    1.374    0.027     0.281     5.573
 C1 #3      C6 #8         37   37     0      1.403    1.374    0.029     0.328     5.573
 C1 #3      C7 #9         37    3     1      1.496    1.457    0.039     0.457     4.488
 C2 #4      C3 #5         37   37     0      1.400    1.374    0.026     0.254     5.573
 C2 #4      H2 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C3 #5      C4 #6         37   37     0      1.394    1.374    0.020     0.154     5.573
 C3 #5      H3 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #6      C5 #7         37   37     0      1.392    1.374    0.018     0.129     5.573
 C5 #7      C6 #8         37   37     0      1.398    1.374    0.024     0.217     5.573
 C5 #7      H5 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #8      H6 #18        37    5     0      1.089    1.084    0.005     0.011     5.306
 C7 #9      C8 #10         3    1     0      1.518    1.492    0.026     0.194     4.190
 C8 #10     C9 #11         1   20     0      1.525    1.504    0.021     0.142     4.650
 C8 #10     H81 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #10     H82 #20        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #11     C10 #12       20   20     0      1.553    1.526    0.027     0.184     3.663
 C9 #11     C12 #14       20   20     0      1.552    1.526    0.026     0.173     3.663
 C9 #11     H9 #21        20    5     0      1.100    1.093    0.007     0.018     4.852
 C10 #12    C11 #13       20   20     0      1.542    1.526    0.016     0.066     3.663
 C10 #12    H101 #22      20    5     0      1.096    1.093    0.003     0.004     4.852
 C10 #12    H102 #23      20    5     0      1.093    1.093    0.000     0.000     4.852
 C11 #13    C12 #14       20   20     0      1.542    1.526    0.016     0.067     3.663
 C11 #13    H111 #24      20    5     0      1.093    1.093    0.000     0.000     4.852
 C11 #13    H112 #25      20    5     0      1.096    1.093    0.003     0.003     4.852
 C12 #14    H121 #26      20    5     0      1.096    1.093    0.003     0.004     4.852
 C12 #14    H122 #27      20    5     0      1.093    1.093    0.000     0.000     4.852

      TOTAL BOND STRAIN ENERGY =     2.7519


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C6    37   37   37    0     119.196    119.977     -0.781      0.009      0.669
 C2   C1 #3      C7    37   37    3    1     122.450    114.475      7.975      1.051      0.798
 C6   C1 #3      C7    37   37    3    1     118.354    114.475      3.879      0.256      0.798
 C1   C2 #4      C3    37   37   37    0     120.155    119.977      0.178      0.000      0.669
 C1   C2 #4      H2    37   37    5    0     121.757    120.571      1.186      0.017      0.563
 C3   C2 #4      H2    37   37    5    0     118.087    120.571     -2.484      0.077      0.563
 C2   C3 #5      C4    37   37   37    0     120.040    119.977      0.063      0.000      0.669
 C2   C3 #5      H3    37   37    5    0     119.722    120.571     -0.849      0.009      0.563
 C4   C3 #5      H3    37   37    5    0     120.239    120.571     -0.332      0.001      0.563
 CL1  C4 #6      C3    12   37   37    0     119.786    118.495      1.291      0.034      0.950
 CL1  C4 #6      C5    12   37   37    0     119.881    118.495      1.386      0.040      0.950
 C3   C4 #6      C5    37   37   37    0     120.333    119.977      0.356      0.002      0.669
 C4   C5 #7      C6    37   37   37    0     119.710    119.977     -0.267      0.001      0.669
 C4   C5 #7      H5    37   37    5    0     120.606    120.571      0.035      0.000      0.563
 C6   C5 #7      H5    37   37    5    0     119.684    120.571     -0.887      0.010      0.563
 C1   C6 #8      C5    37   37   37    0     120.565    119.977      0.588      0.005      0.669
 C1   C6 #8      H6    37   37    5    0     120.262    120.571     -0.309      0.001      0.563
 C5   C6 #8      H6    37   37    5    0     119.172    120.571     -1.399      0.024      0.563
 O1   C7 #9      C1     7    3   37    1     119.105    119.968     -0.863      0.012      0.734
 O1   C7 #9      C8     7    3    1    0     122.077    124.410     -2.333      0.114      0.938
 C1   C7 #9      C8    37    3    1    1     118.818    115.191      3.627      0.295      1.051
 C7   C8 #10     C9     3    1   20    0     113.779    111.830      1.949      0.080      0.969
 C7   C8 #10     H81    3    1    5    0     107.928    108.385     -0.457      0.003      0.650
 C7   C8 #10     H82    3    1    5    0     108.249    108.385     -0.136      0.000      0.650
 C9   C8 #10     H81   20    1    5    0     108.499    111.000     -2.501      0.098      0.706
 C9   C8 #10     H82   20    1    5    0     109.546    111.000     -1.454      0.033      0.706
 H81  C8 #10     H82    5    1    5    0     108.726    108.836     -0.110      0.000      0.516
 C8   C9 #11     C10    1   20   20    0     117.294    113.313      3.981      0.170      0.502
 C8   C9 #11     C12    1   20   20    0     115.806    113.313      2.493      0.067      0.502
 C8   C9 #11     H9     1   20    5    0     111.322    114.057     -2.735      0.070      0.417
 C10  C9 #11     C12   20   20   20    4      86.616     90.294     -3.678      0.350      1.149
 C10  C9 #11     H9    20   20    5    0     112.271    113.940     -1.669      0.035      0.564
 C12  C9 #11     H9    20   20    5    0     111.429    113.940     -2.511      0.079      0.564
 C9   C10 #12    C11   20   20   20    4      87.290     90.294     -3.004      0.232      1.149
 C9   C10 #12    H101  20   20    5    0     114.535    113.940      0.595      0.004      0.564
 C9   C10 #12    H102  20   20    5    0     115.772    113.940      1.832      0.041      0.564
 C11  C10 #12    H101  20   20    5    0     113.566    113.940     -0.374      0.002      0.564
 C11  C10 #12    H102  20   20    5    0     115.541    113.940      1.601      0.031      0.564
 H101 C10 #12    H102   5   20    5    0     108.968    109.107     -0.139      0.000      0.439
 C10  C11 #13    C12   20   20   20    4      87.359     90.294     -2.935      0.221      1.149
 C10  C11 #13    H111  20   20    5    0     115.845    113.940      1.905      0.044      0.564
 C10  C11 #13    H112  20   20    5    0     113.738    113.940     -0.202      0.001      0.564
 C12  C11 #13    H111  20   20    5    0     115.850    113.940      1.910      0.044      0.564
 C12  C11 #13    H112  20   20    5    0     113.741    113.940     -0.199      0.000      0.564
 H111 C11 #13    H112   5   20    5    0     109.102    109.107     -0.005      0.000      0.439
 C9   C12 #14    C11   20   20   20    4      87.320     90.294     -2.974      0.227      1.149
 C9   C12 #14    H121  20   20    5    0     114.611    113.940      0.671      0.006      0.564
 C9   C12 #14    H122  20   20    5    0     115.720    113.940      1.780      0.039      0.564
 C11  C12 #14    H121  20   20    5    0     113.493    113.940     -0.447      0.002      0.564
 C11  C12 #14    H122  20   20    5    0     115.619    113.940      1.679      0.034      0.564
 H121 C12 #14    H122   5   20    5    0     108.926    109.107     -0.181      0.000      0.439

     TOTAL ANGLE STRAIN ENERGY =     3.8752


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C6    37   37   37    0     119.196     -0.781      0.027      0.022     -0.411
 C6   C1 #3      C2    37   37   37    0     119.196     -0.781      0.029      0.024     -0.411
 C2   C1 #3      C7    37   37    3    1     122.450      7.975      0.027      0.118      0.217
 C7   C1 #3      C2     3   37   37    1     122.450      7.975      0.039      0.140      0.179
 C6   C1 #3      C7    37   37    3    1     118.354      3.879      0.029      0.062      0.217
 C7   C1 #3      C6     3   37   37    1     118.354      3.879      0.039      0.068      0.179
 C1   C2 #4      C3    37   37   37    0     120.155      0.178      0.027     -0.005     -0.411
 C3   C2 #4      C1    37   37   37    0     120.155      0.178      0.026     -0.005     -0.411
 C1   C2 #4      H2    37   37    5    0     121.757      1.186      0.027      0.020      0.250
 H2   C2 #4      C1     5   37   37    0     121.757      1.186      0.002      0.002      0.279
 C3   C2 #4      H2    37   37    5    0     118.087     -2.484      0.026     -0.040      0.250
 H2   C2 #4      C3     5   37   37    0     118.087     -2.484      0.002     -0.003      0.279
 C2   C3 #5      C4    37   37   37    0     120.040      0.063      0.026     -0.002     -0.411
 C4   C3 #5      C2    37   37   37    0     120.040      0.063      0.020     -0.001     -0.411
 C2   C3 #5      H3    37   37    5    0     119.722     -0.849      0.026     -0.014      0.250
 H3   C3 #5      C2     5   37   37    0     119.722     -0.849      0.003     -0.002      0.279
 C4   C3 #5      H3    37   37    5    0     120.239     -0.332      0.020     -0.004      0.250
 H3   C3 #5      C4     5   37   37    0     120.239     -0.332      0.003     -0.001      0.279
 CL1  C4 #6      C3    12   37   37    0     119.786      1.291     -0.001     -0.002      0.500
 C3   C4 #6      CL1   37   37   12    0     119.786      1.291      0.020      0.019      0.300
 CL1  C4 #6      C5    12   37   37    0     119.881      1.386     -0.001     -0.002      0.500
 C5   C4 #6      CL1   37   37   12    0     119.881      1.386      0.018      0.019      0.300
 C3   C4 #6      C5    37   37   37    0     120.333      0.356      0.020     -0.007     -0.411
 C5   C4 #6      C3    37   37   37    0     120.333      0.356      0.018     -0.007     -0.411
 C4   C5 #7      C6    37   37   37    0     119.710     -0.267      0.018      0.005     -0.411
 C6   C5 #7      C4    37   37   37    0     119.710     -0.267      0.024      0.007     -0.411
 C4   C5 #7      H5    37   37    5    0     120.606      0.035      0.018      0.000      0.250
 H5   C5 #7      C4     5   37   37    0     120.606      0.035      0.003      0.000      0.279
 C6   C5 #7      H5    37   37    5    0     119.684     -0.887      0.024     -0.013      0.250
 H5   C5 #7      C6     5   37   37    0     119.684     -0.887      0.003     -0.002      0.279
 C1   C6 #8      C5    37   37   37    0     120.565      0.588      0.029     -0.018     -0.411
 C5   C6 #8      C1    37   37   37    0     120.565      0.588      0.024     -0.014     -0.411
 C1   C6 #8      H6    37   37    5    0     120.262     -0.309      0.029     -0.006      0.250
 H6   C6 #8      C1     5   37   37    0     120.262     -0.309      0.005     -0.001      0.279
 C5   C6 #8      H6    37   37    5    0     119.172     -1.399      0.024     -0.021      0.250
 H6   C6 #8      C5     5   37   37    0     119.172     -1.399      0.005     -0.005      0.279
 O1   C7 #9      C1     7    3   37    2     119.105     -0.863      0.007     -0.011      0.707
 C1   C7 #9      O1    37    3    7    2     119.105     -0.863      0.039     -0.001      0.007
 O1   C7 #9      C8     7    3    1    0     122.077     -2.333      0.007     -0.037      0.856
 C8   C7 #9      O1     1    3    7    0     122.077     -2.333      0.026     -0.023      0.154
 C1   C7 #9      C8    37    3    1    2     118.818      3.627      0.039      0.074      0.207
 C8   C7 #9      C1     1    3   37    2     118.818      3.627      0.026      0.051      0.217
 C7   C8 #10     C9     3    1   20    0     113.779      1.949      0.026      0.038      0.300
 C9   C8 #10     C7    20    1    3    0     113.779      1.949      0.021      0.031      0.300
 C7   C8 #10     H81    3    1    5    0     107.928     -0.457      0.026     -0.005      0.157
 H81  C8 #10     C7     5    1    3    0     107.928     -0.457      0.003      0.000      0.115
 C7   C8 #10     H82    3    1    5    0     108.249     -0.136      0.026     -0.001      0.157
 H82  C8 #10     C7     5    1    3    0     108.249     -0.136      0.003      0.000      0.115
 C9   C8 #10     H81   20    1    5    0     108.499     -2.501      0.021     -0.043      0.327
 H81  C8 #10     C9     5    1   20    0     108.499     -2.501      0.003     -0.001      0.069
 C9   C8 #10     H82   20    1    5    0     109.546     -1.454      0.021     -0.025      0.327
 H82  C8 #10     C9     5    1   20    0     109.546     -1.454      0.003     -0.001      0.069
 H81  C8 #10     H82    5    1    5    0     108.726     -0.110      0.003      0.000      0.115
 H82  C8 #10     H81    5    1    5    0     108.726     -0.110      0.003      0.000      0.115
 C8   C9 #11     C10    1   20   20    0     117.294      3.981      0.021      0.038      0.179
 C10  C9 #11     C8    20   20    1    0     117.294      3.981      0.027      0.001      0.004
 C8   C9 #11     C12    1   20   20    0     115.806      2.493      0.021      0.024      0.179
 C12  C9 #11     C8    20   20    1    0     115.806      2.493      0.026      0.001      0.004
 C8   C9 #11     H9     1   20    5    0     111.322     -2.735      0.021     -0.042      0.290
 H9   C9 #11     C8     5   20    1    0     111.322     -2.735      0.007     -0.005      0.098
 C10  C9 #11     C12   20   20   20    4      86.616     -3.678      0.027     -0.071      0.283
 C12  C9 #11     C10   20   20   20    4      86.616     -3.678      0.026     -0.069      0.283
 C10  C9 #11     H9    20   20    5    0     112.271     -1.669      0.027     -0.009      0.079
 H9   C9 #11     C10    5   20   20    0     112.271     -1.669      0.007     -0.003      0.101
 C12  C9 #11     H9    20   20    5    0     111.429     -2.511      0.026     -0.013      0.079
 H9   C9 #11     C12    5   20   20    0     111.429     -2.511      0.007     -0.005      0.101
 C9   C10 #12    C11   20   20   20    4      87.290     -3.004      0.027     -0.058      0.283
 C11  C10 #12    C9    20   20   20    4      87.290     -3.004      0.016     -0.034      0.283
 C9   C10 #12    H101  20   20    5    0     114.535      0.595      0.027      0.003      0.079
 H101 C10 #12    C9     5   20   20    0     114.535      0.595      0.003      0.001      0.101
 C9   C10 #12    H102  20   20    5    0     115.772      1.832      0.027      0.010      0.079
 H102 C10 #12    C9     5   20   20    0     115.772      1.832      0.000      0.000      0.101
 C11  C10 #12    H101  20   20    5    0     113.566     -0.374      0.016     -0.001      0.079
 H101 C10 #12    C11    5   20   20    0     113.566     -0.374      0.003      0.000      0.101
 C11  C10 #12    H102  20   20    5    0     115.541      1.601      0.016      0.005      0.079
 H102 C10 #12    C11    5   20   20    0     115.541      1.601      0.000      0.000      0.101
 H101 C10 #12    H102   5   20    5    0     108.968     -0.139      0.003      0.000      0.182
 H102 C10 #12    H101   5   20    5    0     108.968     -0.139      0.000      0.000      0.182
 C10  C11 #13    C12   20   20   20    4      87.359     -2.935      0.016     -0.034      0.283
 C12  C11 #13    C10   20   20   20    4      87.359     -2.935      0.016     -0.034      0.283
 C10  C11 #13    H111  20   20    5    0     115.845      1.905      0.016      0.006      0.079
 H111 C11 #13    C10    5   20   20    0     115.845      1.905      0.000      0.000      0.101
 C10  C11 #13    H112  20   20    5    0     113.738     -0.202      0.016     -0.001      0.079
 H112 C11 #13    C10    5   20   20    0     113.738     -0.202      0.003      0.000      0.101
 C12  C11 #13    H111  20   20    5    0     115.850      1.910      0.016      0.006      0.079
 H111 C11 #13    C12    5   20   20    0     115.850      1.910      0.000      0.000      0.101
 C12  C11 #13    H112  20   20    5    0     113.741     -0.199      0.016     -0.001      0.079
 H112 C11 #13    C12    5   20   20    0     113.741     -0.199      0.003      0.000      0.101
 H111 C11 #13    H112   5   20    5    0     109.102     -0.005      0.000      0.000      0.182
 H112 C11 #13    H111   5   20    5    0     109.102     -0.005      0.003      0.000      0.182
 C9   C12 #14    C11   20   20   20    4      87.320     -2.974      0.026     -0.056      0.283
 C11  C12 #14    C9    20   20   20    4      87.320     -2.974      0.016     -0.034      0.283
 C9   C12 #14    H121  20   20    5    0     114.611      0.671      0.026      0.003      0.079
 H121 C12 #14    C9     5   20   20    0     114.611      0.671      0.003      0.001      0.101
 C9   C12 #14    H122  20   20    5    0     115.720      1.780      0.026      0.009      0.079
 H122 C12 #14    C9     5   20   20    0     115.720      1.780      0.000      0.000      0.101
 C11  C12 #14    H121  20   20    5    0     113.493     -0.447      0.016     -0.001      0.079
 H121 C12 #14    C11    5   20   20    0     113.493     -0.447      0.003      0.000      0.101
 C11  C12 #14    H122  20   20    5    0     115.619      1.679      0.016      0.005      0.079
 H122 C12 #14    C11    5   20   20    0     115.619      1.679      0.000      0.000      0.101
 H121 C12 #14    H122   5   20    5    0     108.926     -0.181      0.003      0.000      0.182
 H122 C12 #14    H121   5   20    5    0     108.926     -0.181      0.000      0.000      0.182

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0168


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #9         37 37 37  3         0.000       0.000      0.027
 C2   C1   C7   C6 #8         37 37  3 37         0.000       0.000      0.027
 C6   C1   C7   C2 #4         37 37  3 37         0.000       0.000      0.027
 C1   C2   C3   H2 #15        37 37 37  5         0.091       0.000      0.015
 C1   C2   H2   C3 #5         37 37  5 37        -0.092       0.000      0.015
 C3   C2   H2   C1 #3         37 37  5 37         0.089       0.000      0.015
 C2   C3   C4   H3 #16        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #6         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #4         37 37  5 37         0.000       0.000      0.015
 CL1  C4   C3   C5 #7         12 37 37 37         0.000       0.000      0.035
 CL1  C4   C5   C3 #5         12 37 37 37         0.000       0.000      0.035
 C3   C4   C5   CL1 #1        37 37 37 12         0.000       0.000      0.035
 C4   C5   C6   H5 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #8         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #6         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H6 #18        37 37 37  5         0.000       0.000      0.015
 C1   C6   H6   C5 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   H6   C1 #3         37 37  5 37         0.000       0.000      0.015
 O1   C7   C1   C8 #10         7  3 37  1         0.089       0.000      0.138
 O1   C7   C8   C1 #3          7  3  1 37        -0.092       0.000      0.138
 C1   C7   C8   O1 #2         37  3  1  7         0.089       0.000      0.138

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0001


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #6      C3 #5      C2       12  37  37  37     0     179.995     0.000   0.000   7.000   0.000
 CL1  C4 #6      C3 #5      H3       12  37  37   5     0      -0.035     0.000   0.000   7.000   0.000
 CL1  C4 #6      C5 #7      C6       12  37  37  37     0    -179.998     0.000   0.000   7.000   0.000
 CL1  C4 #6      C5 #7      H5       12  37  37   5     0       0.019     0.000   0.000   7.000   0.000
 O1   C7 #9      C1 #3      C2        7   3  37  37     1    -178.212     0.002   0.000   2.256   0.000
 O1   C7 #9      C1 #3      C6        7   3  37  37     1       1.724     0.002   0.000   2.256   0.000
 O1   C7 #9      C8 #10     C9        7   3   1  20     0      -1.495     0.400   0.000   0.400   0.400
 O1   C7 #9      C8 #10     H81       7   3   1   5     0     118.968    -0.599   0.659  -1.407   0.308
 O1   C7 #9      C8 #10     H82       7   3   1   5     0    -123.517    -0.525   0.659  -1.407   0.308
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -0.020     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       37  37  37   5     0    -179.990     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0       0.026     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H5       37  37  37   5     0    -179.991     0.000   0.000   7.000   0.000
 C1   C7 #9      C8 #10     C9       37   3   1  20     2     178.611     0.001   0.000   0.500   0.350
 C1   C7 #9      C8 #10     H81      37   3   1   5     2     -60.927     0.000   0.000   0.000   0.056
 C1   C7 #9      C8 #10     H82      37   3   1   5     2      56.588     0.000   0.000   0.000   0.056
 C2   C1 #3      C6 #8      C5       37  37  37  37     0      -0.063     0.000   0.000   7.000   0.000
 C2   C1 #3      C6 #8      H6       37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C2   C1 #3      C7 #9      C8       37  37   3   1     1       1.686     0.002   0.000   2.428   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       0.060     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C7       37  37  37   3     0     179.996     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.016     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H5       37  37  37   5     0    -179.968     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H2       37  37  37   5     0     179.877     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H6       37  37  37   5     0    -179.979     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H3       37  37  37   5     0     179.952     0.000   0.000   7.000   0.000
 C5   C6 #8      C1 #3      C7       37  37  37   3     0     179.999     0.000   0.000   7.000   0.000
 C6   C1 #3      C2 #4      H2       37  37  37   5     0    -179.833     0.000   0.000   7.000   0.000
 C6   C1 #3      C7 #9      C8       37  37   3   1     1    -178.378     0.002   0.000   2.428   0.000
 C7   C1 #3      C2 #4      H2        3  37  37   5     0       0.102     0.000   0.000   7.000   0.000
 C7   C1 #3      C6 #8      H6        3  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10       3   1  20  20     0     -72.323     0.035   0.000   0.000   0.350
 C7   C8 #10     C9 #11     C12       3   1  20  20     0    -172.444     0.014   0.000   0.000   0.350
 C7   C8 #10     C9 #11     H9        3   1  20   5     0      58.918     0.000   0.000   0.000   0.350
 C8   C9 #11     C10 #12    C11       1  20  20  20     0    -142.476     0.067  -0.063  -0.064   0.140
 C8   C9 #11     C10 #12    H101      1  20  20   5     0     -27.744     0.275   0.067   0.081   0.347
 C8   C9 #11     C10 #12    H102      1  20  20   5     0     100.364     0.369   0.067   0.081   0.347
 C8   C9 #11     C12 #14    C11       1  20  20  20     0     143.867     0.064  -0.063  -0.064   0.140
 C8   C9 #11     C12 #14    H121      1  20  20   5     0      29.190     0.263   0.067   0.081   0.347
 C8   C9 #11     C12 #14    H122      1  20  20   5     0     -98.881     0.359   0.067   0.081   0.347
 C9   C10 #12    C11 #13    C12      20  20  20  20     4      25.233     0.000   0.000   0.000   0.000
 C9   C10 #12    C11 #13    H111     20  20  20   5     0     142.790     0.204  -0.057   0.000   0.307
 C9   C10 #12    C11 #13    H112     20  20  20   5     0     -89.602     0.122  -0.057   0.000   0.307
 C9   C12 #14    C11 #13    C10      20  20  20  20     4     -25.248     0.000   0.000   0.000   0.000
 C9   C12 #14    C11 #13    H111     20  20  20   5     0    -142.801     0.204  -0.057   0.000   0.307
 C9   C12 #14    C11 #13    H112     20  20  20   5     0      89.584     0.121  -0.057   0.000   0.307
 C10  C9 #11     C8 #10     H81      20  20   1   5     0     167.536     0.037   0.000   0.000   0.361
 C10  C9 #11     C8 #10     H82      20  20   1   5     0      48.979     0.029   0.000   0.000   0.361
 C10  C9 #11     C12 #14    C11      20  20  20  20     4      25.074     0.000   0.000   0.000   0.000
 C10  C9 #11     C12 #14    H121     20  20  20   5     0     -89.603     0.122  -0.057   0.000   0.307
 C10  C9 #11     C12 #14    H122     20  20  20   5     0     142.326     0.208  -0.057   0.000   0.307
 C10  C11 #13    C12 #14    H121     20  20  20   5     0      90.490     0.129  -0.057   0.000   0.307
 C10  C11 #13    C12 #14    H122     20  20  20   5     0    -142.594     0.206  -0.057   0.000   0.307
 C11  C10 #12    C9 #11     C12      20  20  20  20     4     -25.075     0.000   0.000   0.000   0.000
 C11  C10 #12    C9 #11     H9       20  20  20   5     0      86.719     0.097  -0.057   0.000   0.307
 C11  C12 #14    C9 #11     H9       20  20  20   5     0     -87.547     0.104  -0.057   0.000   0.307
 C12  C9 #11     C8 #10     H81      20  20   1   5     0      67.415     0.013   0.000   0.000   0.361
 C12  C9 #11     C8 #10     H82      20  20   1   5     0     -51.142     0.019   0.000   0.000   0.361
 C12  C9 #11     C10 #12    H101     20  20  20   5     0      89.656     0.122  -0.057   0.000   0.307
 C12  C9 #11     C10 #12    H102     20  20  20   5     0    -142.235     0.208  -0.057   0.000   0.307
 C12  C11 #13    C10 #12    H101     20  20  20   5     0     -90.418     0.129  -0.057   0.000   0.307
 C12  C11 #13    C10 #12    H102     20  20  20   5     0     142.608     0.206  -0.057   0.000   0.307
 H2   C2 #4      C3 #5      H3        5  37  37   5     0      -0.093     0.000   0.000   7.000   0.000
 H5   C5 #7      C6 #8      H6        5  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 H81  C8 #10     C9 #11     H9        5   1  20   5     0     -61.223     0.000   0.000   0.000   0.344
 H82  C8 #10     C9 #11     H9        5   1  20   5     0    -179.780     0.000   0.000   0.000   0.344
 H9   C9 #11     C10 #12    H101      5  20  20   5     0    -158.549     0.120   0.000   0.000   0.424
 H9   C9 #11     C10 #12    H102      5  20  20   5     0     -30.441     0.207   0.000   0.000   0.424
 H9   C9 #11     C12 #14    H121      5  20  20   5     0     157.776     0.128   0.000   0.000   0.424
 H9   C9 #11     C12 #14    H122      5  20  20   5     0      29.705     0.215   0.000   0.000   0.424
 H101 C10 #12    C11 #13    H111      5  20  20   5     0      27.139     0.244   0.000   0.000   0.424
 H101 C10 #12    C11 #13    H112      5  20  20   5     0     154.747     0.160   0.000   0.000   0.424
 H102 C10 #12    C11 #13    H111      5  20  20   5     0     -99.835     0.316   0.000   0.000   0.424
 H102 C10 #12    C11 #13    H112      5  20  20   5     0      27.773     0.237   0.000   0.000   0.424
 H111 C11 #13    C12 #14    H121      5  20  20   5     0     -27.064     0.244   0.000   0.000   0.424
 H111 C11 #13    C12 #14    H122      5  20  20   5     0      99.853     0.317   0.000   0.000   0.424
 H112 C11 #13    C12 #14    H121      5  20  20   5     0    -154.679     0.161   0.000   0.000   0.424
 H112 C11 #13    C12 #14    H122      5  20  20   5     0     -27.762     0.237   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =     5.5957


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.736    23.188    48.406   -25.218    11.115    -0.567

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      CL1 #1      4.521   -0.110    0.044   -0.154   -1.108  4.142  0.136 
 C2 #4      CL1 #1      4.001   -0.130    0.212   -0.342    1.632  4.142  0.136 
 C2 #4      O1 #2       3.632   -0.042    0.157   -0.199    5.784  3.916  0.061 
 C4 #6      C1 #3       2.802    3.868    5.692   -1.824    1.333  4.193  0.068 
 C5 #7      O1 #2       4.163   -0.054    0.028   -0.081    6.739  3.916  0.061 
 C5 #7      C2 #4       2.798    3.918    5.757   -1.839    1.968  4.193  0.068 
 C6 #8      CL1 #1      3.996   -0.130    0.215   -0.345    1.634  4.142  0.136 
 C6 #8      O1 #2       2.766    1.954    3.105   -1.151    7.563  3.916  0.061 
 C6 #8      C3 #5       2.789    4.039    5.916   -1.876    1.974  4.193  0.068 
 C7 #9      C3 #5       3.817   -0.050    0.162   -0.212   -4.085  4.095  0.067 
 C7 #9      C4 #6       4.297   -0.062    0.036   -0.098    5.717  4.095  0.067 
 C7 #9      C5 #7       3.786   -0.044    0.180   -0.223   -4.118  4.095  0.067 
 C8 #10     C2 #4       2.984    1.405    2.405   -1.000   -0.751  4.075  0.067 
 C8 #10     C3 #5       4.383   -0.057    0.026   -0.082   -0.685  4.075  0.067 
 C8 #10     C6 #8       3.867   -0.058    0.129   -0.187   -0.582  4.075  0.067 
 C9 #11     O1 #2       2.808    1.045    1.905   -0.861    0.000  3.747  0.067 
 C9 #11     C1 #3       3.933   -0.063    0.104   -0.168    0.000  4.075  0.067 
 C9 #11     C2 #4       4.499   -0.051    0.018   -0.069    0.000  4.075  0.067 
 C10 #12    O1 #2       3.227    0.066    0.417   -0.352    0.000  3.747  0.067 
 C10 #12    C1 #3       4.657   -0.044    0.012   -0.055    0.000  4.075  0.067 
 C10 #12    C7 #9       3.285    0.200    0.658   -0.458    0.000  3.961  0.068 
 C11 #13    C7 #9       4.522   -0.045    0.012   -0.057    0.000  3.961  0.068 
 C11 #13    C8 #10      3.503    0.000    0.290   -0.291    0.000  3.938  0.068 
 C12 #14    C7 #9       3.955   -0.068    0.069   -0.137    0.000  3.961  0.068 
 H2 #15     C4 #6       3.390   -0.003    0.099   -0.102    1.922  3.793  0.025 
 H2 #15     C5 #7       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H2 #15     C6 #8       3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H2 #15     C7 #9       2.796    0.300    0.599   -0.300    5.550  3.633  0.027 
 H2 #15     C8 #10      2.642    0.575    0.990   -0.415    1.129  3.599  0.028 
 H3 #16     CL1 #1      2.850    0.596    1.179   -0.583   -2.280  3.713  0.053 
 H3 #16     C1 #3       3.411   -0.006    0.092   -0.098    0.931  3.793  0.025 
 H3 #16     C5 #7       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #16     C6 #8       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H3 #16     H2 #15      2.450    0.071    0.222   -0.151    2.241  2.970  0.022 
 H5 #17     CL1 #1      2.857    0.576    1.150   -0.574   -2.275  3.713  0.053 
 H5 #17     C1 #3       3.414   -0.006    0.091   -0.098    0.930  3.793  0.025 
 H5 #17     C2 #4       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #17     C3 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H6 #18     O1 #2       2.450    0.594    1.072   -0.478  -11.357  3.280  0.036 
 H6 #18     C2 #4       3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H6 #18     C3 #5       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #18     C4 #6       3.395   -0.004    0.098   -0.101    1.919  3.793  0.025 
 H6 #18     C7 #9       2.689    0.506    0.891   -0.384    5.766  3.633  0.027 
 H6 #18     H5 #17      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H81 #19    O1 #2       3.085   -0.030    0.078   -0.108    0.000  3.280  0.036 
 H81 #19    C1 #3       2.849    0.375    0.689   -0.314    0.000  3.793  0.025 
 H81 #19    C2 #4       2.919    0.268    0.536   -0.268    0.000  3.793  0.025 
 H81 #19    C10 #12     3.531   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H81 #19    C12 #14     2.900    0.146    0.374   -0.228    0.000  3.599  0.028 
 H81 #19    H2 #15      2.399    0.108    0.281   -0.173    0.000  2.970  0.022 
 H82 #20    O1 #2       3.113   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H82 #20    C1 #3       2.823    0.423    0.756   -0.333    0.000  3.793  0.025 
 H82 #20    C2 #4       2.886    0.316    0.604   -0.289    0.000  3.793  0.025 
 H82 #20    C10 #12     2.807    0.251    0.532   -0.281    0.000  3.599  0.028 
 H82 #20    C11 #13     3.661   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H82 #20    C12 #14     2.793    0.271    0.562   -0.290    0.000  3.599  0.028 
 H82 #20    H2 #15      2.376    0.128    0.311   -0.183    0.000  2.970  0.022 
 H9 #21     O1 #2       2.768    0.070    0.288   -0.218    0.000  3.280  0.036 
 H9 #21     C7 #9       2.819    0.266    0.550   -0.284    0.000  3.633  0.027 
 H9 #21     C11 #13     2.613    0.655    1.100   -0.445    0.000  3.599  0.028 
 H9 #21     H81 #19     2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H9 #21     H82 #20     3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H101 #22   O1 #2       3.516   -0.031    0.015   -0.046    0.000  3.280  0.036 
 H101 #22   C7 #9       3.390   -0.021    0.066   -0.086    0.000  3.633  0.027 
 H101 #22   C8 #10      2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H101 #22   C12 #14     2.655    0.539    0.940   -0.401    0.000  3.599  0.028 
 H101 #22   H82 #20     2.549    0.024    0.141   -0.117    0.000  2.970  0.022 
 H101 #22   H9 #21      3.131   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H102 #23   O1 #2       3.039   -0.025    0.094   -0.119    0.000  3.280  0.036 
 H102 #23   C7 #9       3.495   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H102 #23   C8 #10      3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H102 #23   C12 #14     3.087    0.032    0.184   -0.152    0.000  3.599  0.028 
 H102 #23   H9 #21      2.501    0.044    0.175   -0.132    0.000  2.970  0.022 
 H111 #24   C9 #11      3.096    0.029    0.178   -0.149    0.000  3.599  0.028 
 H111 #24   H101 #22    2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H111 #24   H102 #23    2.910   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H112 #25   C9 #11      2.653    0.545    0.948   -0.404    0.000  3.599  0.028 
 H112 #25   H9 #21      2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H112 #25   H101 #22    3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H112 #25   H102 #23    2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H121 #26   C8 #10      2.763    0.318    0.629   -0.312    0.000  3.599  0.028 
 H121 #26   C10 #12     2.656    0.539    0.940   -0.401    0.000  3.599  0.028 
 H121 #26   H81 #19     3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H121 #26   H82 #20     2.530    0.031    0.154   -0.122    0.000  2.970  0.022 
 H121 #26   H9 #21      3.122   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H121 #26   H101 #22    2.746   -0.014    0.058   -0.072    0.000  2.970  0.022 
 H121 #26   H111 #24    2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H121 #26   H112 #25    3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H122 #27   C8 #10      3.242   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H122 #27   C10 #12     3.088    0.032    0.184   -0.152    0.000  3.599  0.028 
 H122 #27   H9 #21      2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H122 #27   H111 #24    2.911   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H122 #27   H112 #25    2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIVJUN

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          10
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1         3    C3 #2        57    C5 #3         1    C6 #4         1
 C10 #5        1    N4 #6        55    N7 #7         9    N9 #8        55
 O8 #9         6    S1 #10       15    H4 #11       36    H8 #12       21
 H9 #13       36    H31 #14       5    H52 #15       5    H61 #16       5
 H62 #17       5    H101 #18      5    H102 #19      5    H103 #20      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       C=N    C3 #2       CNN+   C5 #3       CR     C6 #4       CR  
 C10 #5      CR     N4 #6       NCN+   N7 #7       N=C    N9 #8       NCN+
 O8 #9       -O-    S1 #10      S      H4 #11      HNN+   H8 #12      HO  
 H9 #13      HNN+   H31 #14     HC     H52 #15     HC     H61 #16     HC  
 H62 #17     HC     H101 #18    HC     H102 #19    HC     H103 #20    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      0.601    C3 #2      0.699    C5 #3      0.489    C6 #4      0.230
 C10 #5     0.489    N4 #6     -0.794    N7 #7     -0.513    N9 #8     -0.794
 O8 #9     -0.337    S1 #10    -0.371    H4 #11     0.450    H8 #12     0.400
 H9 #13     0.450    H31 #14    0.000    H52 #15    0.000    H61 #16    0.000
 H62 #17    0.000    H101 #18   0.000    H102 #19   0.000    H103 #20   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    C3 #2      0.000    C5 #3      0.000    C6 #4      0.000
 C10 #5     0.000    N4 #6      0.500    N7 #7      0.000    N9 #8      0.500
 O8 #9      0.000    S1 #10     0.000    H4 #11     0.000    H8 #12     0.000
 H9 #13     0.000    H31 #14    0.000    H52 #15    0.000    H61 #16    0.000
 H62 #17    0.000    H101 #18   0.000    H102 #19   0.000    H103 #20   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     86.58284
 
 Bond Stretching          2.15765
 Angle Bending            6.21056
 Out-of-Plane Bending     0.00546
 Stretch-Bend             0.46755
 Bond Torsion
     Rotatable Bonds     -0.34894
     Ring Bonds          -0.75612
     Total Torsion       -1.10507
 Nonbonded
     vdW Repulsion       28.13990
     vdW Attraction     -15.26549
     Net vdW             12.87441
 Electrostatic           65.97227
 
     RMS gradient =  1.92E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      C3 #2          3   57     1      1.483    1.422    0.061     1.313     5.492
 C2 #1      N7 #7          3    9     0      1.309    1.290    0.019     0.247    10.077
 C2 #1      S1 #10         3   15     0      1.772    1.748    0.024     0.141     3.536
 C3 #2      N4 #6         57   55     0      1.329    1.319    0.010     0.049     7.227
 C3 #2      N9 #8         57   55     0      1.327    1.319    0.008     0.035     7.227
 C5 #3      C6 #4          1    1     0      1.519    1.508    0.011     0.039     4.258
 C5 #3      N4 #6          1   55     0      1.481    1.454    0.027     0.230     4.646
 C5 #3      H31 #14        1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #3      H52 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #4      S1 #10         1   15     0      1.808    1.805    0.003     0.002     2.893
 C6 #4      H61 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #4      H62 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #5     N9 #8          1   55     0      1.457    1.454    0.003     0.003     4.646
 C10 #5     H101 #18       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #5     H102 #19       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #5     H103 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 N4 #6      H4 #11        55   36     0      1.012    1.014   -0.002     0.002     6.744
 N7 #7      O8 #9          9    6     0      1.402    1.395    0.007     0.016     4.491
 N9 #8      H9 #13        55   36     0      1.025    1.014    0.011     0.059     6.744
 O8 #9      H8 #12         6   21     0      0.977    0.972    0.005     0.014     7.794

      TOTAL BOND STRAIN ENERGY =     2.1576


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      N7    57    3    9    1     114.649    118.096     -3.447      0.277      1.038
 C3   C2 #1      S1    57    3   15    1     122.524    122.260      0.264      0.001      0.896
 N7   C2 #1      S1     9    3   15    0     122.828    119.679      3.149      0.220      1.036
 C2   C3 #2      N4     3   57   55    1     121.116    115.034      6.082      0.843      1.085
 C2   C3 #2      N9     3   57   55    1     115.055    115.034      0.021      0.000      1.085
 N4   C3 #2      N9    55   57   55    0     123.829    126.476     -2.647      0.134      0.855
 C6   C5 #3      N4     1    1   55    0     111.611    107.604      4.007      0.393      1.150
 C6   C5 #3      H31    1    1    5    0     112.306    110.549      1.757      0.043      0.636
 C6   C5 #3      H52    1    1    5    0     109.514    110.549     -1.035      0.015      0.636
 N4   C5 #3      H31   55    1    5    0     108.302    108.507     -0.205      0.001      0.861
 N4   C5 #3      H52   55    1    5    0     107.208    108.507     -1.299      0.032      0.861
 H31  C5 #3      H52    5    1    5    0     107.696    108.836     -1.140      0.015      0.516
 C5   C6 #4      S1     1    1   15    0     109.975    107.397      2.578      0.106      0.743
 C5   C6 #4      H61    1    1    5    0     110.690    110.549      0.141      0.000      0.636
 C5   C6 #4      H62    1    1    5    0     110.291    110.549     -0.258      0.001      0.636
 S1   C6 #4      H61   15    1    5    0     108.920    109.609     -0.689      0.006      0.576
 S1   C6 #4      H62   15    1    5    0     108.767    109.609     -0.842      0.009      0.576
 H61  C6 #4      H62    5    1    5    0     108.146    108.836     -0.690      0.005      0.516
 N9   C10 #5     H101  55    1    5    0     109.570    108.507      1.063      0.021      0.861
 N9   C10 #5     H102  55    1    5    0     109.596    108.507      1.089      0.022      0.861
 N9   C10 #5     H103  55    1    5    0     108.956    108.507      0.449      0.004      0.861
 H101 C10 #5     H102   5    1    5    0     110.166    108.836      1.330      0.020      0.516
 H101 C10 #5     H103   5    1    5    0     109.274    108.836      0.438      0.002      0.516
 H102 C10 #5     H103   5    1    5    0     109.257    108.836      0.421      0.002      0.516
 C3   N4 #6      C5    57   55    1    0     125.559    120.606      4.953      0.390      0.751
 C3   N4 #6      H4    57   55   36    0     117.644    119.499     -1.855      0.051      0.663
 C5   N4 #6      H4     1   55   36    0     116.760    126.448     -9.688      0.674      0.307
 C2   N7 #7      O8     3    9    6    0     112.781    106.872      5.909      1.159      1.579
 C3   N9 #8      C10   57   55    1    0     127.142    120.606      6.536      0.671      0.751
 C3   N9 #8      H9    57   55   36    0     113.591    119.499     -5.908      0.528      0.663
 C10  N9 #8      H9     1   55   36    0     119.264    126.448     -7.184      0.365      0.307
 N7   O8 #9      H8     9    6   21    0     104.216    101.592      2.624      0.165      1.115
 C2   S1 #10     C6     3   15    1    0      98.420     97.326      1.094      0.035      1.325

     TOTAL ANGLE STRAIN ENERGY =     6.2106


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      N7    57    3    9    2     114.649     -3.447      0.061     -0.159      0.300
 N7   C2 #1      C3     9    3   57    2     114.649     -3.447      0.019     -0.049      0.300
 C3   C2 #1      S1    57    3   15    2     122.524      0.264      0.061      0.012      0.300
 S1   C2 #1      C3    15    3   57    2     122.524      0.264      0.024      0.008      0.500
 N7   C2 #1      S1     9    3   15    0     122.828      3.149      0.019      0.045      0.300
 S1   C2 #1      N7    15    3    9    0     122.828      3.149      0.024      0.095      0.500
 C2   C3 #2      N4     3   57   55    1     121.116      6.082      0.061      0.281      0.300
 N4   C3 #2      C2    55   57    3    1     121.116      6.082      0.010      0.045      0.300
 C2   C3 #2      N9     3   57   55    1     115.055      0.021      0.061      0.001      0.300
 N9   C3 #2      C2    55   57    3    1     115.055      0.021      0.008      0.000      0.300
 N4   C3 #2      N9    55   57   55    0     123.829     -2.647      0.010     -0.008      0.125
 N9   C3 #2      N4    55   57   55    0     123.829     -2.647      0.008     -0.007      0.125
 C6   C5 #3      N4     1    1   55    0     111.611      4.007      0.011      0.034      0.300
 N4   C5 #3      C6    55    1    1    0     111.611      4.007      0.027      0.081      0.300
 C6   C5 #3      H31    1    1    5    0     112.306      1.757      0.011      0.011      0.227
 H31  C5 #3      C6     5    1    1    0     112.306      1.757      0.003      0.001      0.070
 C6   C5 #3      H52    1    1    5    0     109.514     -1.035      0.011     -0.007      0.227
 H52  C5 #3      C6     5    1    1    0     109.514     -1.035      0.002      0.000      0.070
 N4   C5 #3      H31   55    1    5    0     108.302     -0.205      0.027     -0.006      0.397
 H31  C5 #3      N4     5    1   55    0     108.302     -0.205      0.003      0.000      0.030
 N4   C5 #3      H52   55    1    5    0     107.208     -1.299      0.027     -0.035      0.397
 H52  C5 #3      N4     5    1   55    0     107.208     -1.299      0.002      0.000      0.030
 H31  C5 #3      H52    5    1    5    0     107.696     -1.140      0.003     -0.001      0.115
 H52  C5 #3      H31    5    1    5    0     107.696     -1.140      0.002     -0.001      0.115
 C5   C6 #4      S1     1    1   15    0     109.975      2.578      0.011      0.010      0.139
 S1   C6 #4      C5    15    1    1    0     109.975      2.578      0.003      0.005      0.217
 C5   C6 #4      H61    1    1    5    0     110.690      0.141      0.011      0.001      0.227
 H61  C6 #4      C5     5    1    1    0     110.690      0.141      0.002      0.000      0.070
 C5   C6 #4      H62    1    1    5    0     110.291     -0.258      0.011     -0.002      0.227
 H62  C6 #4      C5     5    1    1    0     110.291     -0.258      0.001      0.000      0.070
 S1   C6 #4      H61   15    1    5    0     108.920     -0.689      0.003     -0.001      0.255
 H61  C6 #4      S1     5    1   15    0     108.920     -0.689      0.002      0.000      0.018
 S1   C6 #4      H62   15    1    5    0     108.767     -0.842      0.003     -0.002      0.255
 H62  C6 #4      S1     5    1   15    0     108.767     -0.842      0.001      0.000      0.018
 H61  C6 #4      H62    5    1    5    0     108.146     -0.690      0.002      0.000      0.115
 H62  C6 #4      H61    5    1    5    0     108.146     -0.690      0.001      0.000      0.115
 N9   C10 #5     H101  55    1    5    0     109.570      1.063      0.003      0.003      0.397
 H101 C10 #5     N9     5    1   55    0     109.570      1.063      0.000      0.000      0.030
 N9   C10 #5     H102  55    1    5    0     109.596      1.089      0.003      0.003      0.397
 H102 C10 #5     N9     5    1   55    0     109.596      1.089      0.000      0.000      0.030
 N9   C10 #5     H103  55    1    5    0     108.956      0.449      0.003      0.001      0.397
 H103 C10 #5     N9     5    1   55    0     108.956      0.449      0.000      0.000      0.030
 H101 C10 #5     H102   5    1    5    0     110.166      1.330      0.000      0.000      0.115
 H102 C10 #5     H101   5    1    5    0     110.166      1.330      0.000      0.000      0.115
 H101 C10 #5     H103   5    1    5    0     109.274      0.438      0.000      0.000      0.115
 H103 C10 #5     H101   5    1    5    0     109.274      0.438      0.000      0.000      0.115
 H102 C10 #5     H103   5    1    5    0     109.257      0.421      0.000      0.000      0.115
 H103 C10 #5     H102   5    1    5    0     109.257      0.421      0.000      0.000      0.115
 C3   N4 #6      C5    57   55    1    0     125.559      4.953      0.010      0.026      0.211
 C5   N4 #6      C3     1   55   57    0     125.559      4.953      0.027      0.056      0.166
 C3   N4 #6      H4    57   55   36    0     117.644     -1.855      0.010     -0.004      0.080
 H4   N4 #6      C3    36   55   57    0     117.644     -1.855     -0.002      0.001      0.093
 C5   N4 #6      H4     1   55   36    0     116.760     -9.688      0.027     -0.124      0.189
 H4   N4 #6      C5    36   55    1    0     116.760     -9.688     -0.002      0.002      0.033
 C2   N7 #7      O8     3    9    6    0     112.781      5.909      0.019      0.084      0.300
 O8   N7 #7      C2     6    9    3    0     112.781      5.909      0.007      0.031      0.300
 C3   N9 #8      C10   57   55    1    0     127.142      6.536      0.008      0.029      0.211
 C10  N9 #8      C3     1   55   57    0     127.142      6.536      0.003      0.009      0.166
 C3   N9 #8      H9    57   55   36    0     113.591     -5.908      0.008     -0.010      0.080
 H9   N9 #8      C3    36   55   57    0     113.591     -5.908      0.011     -0.015      0.093
 C10  N9 #8      H9     1   55   36    0     119.264     -7.184      0.003     -0.011      0.189
 H9   N9 #8      C10   36   55    1    0     119.264     -7.184      0.011     -0.007      0.033
 N7   O8 #9      H8     9    6   21    0     104.216      2.624      0.007      0.014      0.300
 H8   O8 #9      N7    21    6    9    0     104.216      2.624      0.005      0.003      0.100
 C2   S1 #10     C6     3   15    1    0      98.420      1.094      0.024      0.020      0.300
 C6   S1 #10     C2     1   15    3    0      98.420      1.094      0.003      0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4675


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C2   N7   S1 #10        57  3  9 15        -0.093       0.000      0.130
 C3   C2   S1   N7 #7         57  3 15  9         0.100       0.000      0.130
 N7   C2   S1   C3 #2          9  3 15 57        -0.100       0.000      0.130
 C2   C3   N4   N9 #8          3 57 55 55         0.116       0.000      0.080
 C2   C3   N9   N4 #6          3 57 55 55        -0.110       0.000      0.080
 N4   C3   N9   C2 #1         55 57 55  3         0.120       0.000      0.080
 C3   N4   C5   H4 #11        57 55  1 36        -2.045       0.002      0.020
 C3   N4   H4   C5 #3         57 55 36  1         1.878       0.002      0.020
 C5   N4   H4   C3 #2          1 55 36 57        -1.863       0.002      0.020
 C3   N9   C10  H9 #13        57 55  1 36        -0.601       0.000      0.020
 C3   N9   H9   C10 #5        57 55 36  1         0.523       0.000      0.020
 C10  N9   H9   C3 #2          1 55 36 57        -0.549       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0055


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   C3 #2      N4 #6      C5        3  57  55   1     0       1.639     0.008   0.000  10.000   0.000
 C2   C3 #2      N4 #6      H4        3  57  55  36     0     179.331     0.001   0.000  10.000   0.000
 C2   C3 #2      N9 #8      C10       3  57  55   1     2     179.989     0.000   0.000   4.800   0.000
 C2   C3 #2      N9 #8      H9        3  57  55  36     2      -0.666     0.001   0.000   4.800   0.000
 C2   N7 #7      O8 #9      H8        3   9   6  21     0    -178.914     0.001   0.000   3.600   0.000
 C2   S1 #10     C6 #4      C5        3  15   1   1     0     -52.363     0.016   0.000   0.000   0.400
 C2   S1 #10     C6 #4      H61       3  15   1   5     0      69.102     0.022   0.000   0.000   0.400
 C2   S1 #10     C6 #4      H62       3  15   1   5     0    -173.240     0.012   0.000   0.000   0.400
 C3   C2 #1      N7 #7      O8       57   3   9   6     0    -179.868     0.000   0.000  16.000   0.000
 C3   C2 #1      S1 #10     C6       57   3  15   1     2      21.695     0.194   0.000   1.423   0.000
 C3   N4 #6      C5 #3      C6       57  55   1   1     0     -37.020     0.000   0.000   0.000   0.000
 C3   N4 #6      C5 #3      H31      57  55   1   5     0      87.107    -0.097   0.000  -0.058  -0.092
 C3   N4 #6      C5 #3      H52      57  55   1   5     0    -156.942    -0.039   0.000  -0.058  -0.092
 C3   N9 #8      C10 #5     H101     57  55   1   5     0      61.100    -0.045   0.000  -0.058  -0.092
 C3   N9 #8      C10 #5     H102     57  55   1   5     0     -59.892    -0.043   0.000  -0.058  -0.092
 C3   N9 #8      C10 #5     H103     57  55   1   5     0    -179.393     0.000   0.000  -0.058  -0.092
 C5   N4 #6      C3 #2      N9        1  55  57  55     0    -178.501     0.008  -0.428  12.044   0.000
 C6   C5 #3      N4 #6      H4        1   1  55  36     0     145.270     0.000   0.000   0.000   0.000
 C6   S1 #10     C2 #1      N7        1  15   3   9     0    -158.424     0.192   0.000   1.423   0.000
 C10  N9 #8      C3 #2      N4        1  55  57  55     0       0.122    -0.428  -0.428  12.044   0.000
 N4   C3 #2      C2 #1      N7       55  57   3   9     1    -177.182     0.006   0.000   2.500   0.000
 N4   C3 #2      C2 #1      S1       55  57   3  15     1       2.708     0.006   0.000   2.500   0.000
 N4   C3 #2      N9 #8      H9       55  57  55  36     0     179.466     0.001   0.273   8.025   0.692
 N4   C5 #3      C6 #4      S1       55   1   1  15     0      63.366     0.002   0.000   0.000   0.300
 N4   C5 #3      C6 #4      H61      55   1   1   5     0     -57.036     0.002   0.000   0.000   0.300
 N4   C5 #3      C6 #4      H62      55   1   1   5     0    -176.678     0.002   0.000   0.000   0.300
 N7   C2 #1      C3 #2      N9        9   3  57  55     1       2.947     0.007   0.000   2.500   0.000
 N9   C3 #2      C2 #1      S1       55  57   3  15     1    -177.163     0.006   0.000   2.500   0.000
 N9   C3 #2      N4 #6      H4       55  57  55  36     0      -0.809     0.966   0.273   8.025   0.692
 O8   N7 #7      C2 #1      S1        6   9   3  15     0       0.242     0.000   0.000  16.000   0.000
 S1   C6 #4      C5 #3      H31      15   1   1   5     0     -58.478     0.402   1.142  -0.644   0.367
 S1   C6 #4      C5 #3      H52      15   1   1   5     0    -178.080     0.001   1.142  -0.644   0.367
 H4   N4 #6      C5 #3      H31      36  55   1   5     0     -90.603    -0.015   0.000  -0.058   0.084
 H4   N4 #6      C5 #3      H52      36  55   1   5     0      25.348     0.041   0.000  -0.058   0.084
 H9   N9 #8      C10 #5     H101     36  55   1   5     0    -118.211     0.039   0.000  -0.058   0.084
 H9   N9 #8      C10 #5     H102     36  55   1   5     0     120.796     0.041   0.000  -0.058   0.084
 H9   N9 #8      C10 #5     H103     36  55   1   5     0       1.296     0.084   0.000  -0.058   0.084
 H31  C5 #3      C6 #4      H61       5   1   1   5     0    -178.880     0.000   0.284  -1.386   0.314
 H31  C5 #3      C6 #4      H62       5   1   1   5     0      61.478    -0.860   0.284  -1.386   0.314
 H52  C5 #3      C6 #4      H61       5   1   1   5     0      61.518    -0.861   0.284  -1.386   0.314
 H52  C5 #3      C6 #4      H62       5   1   1   5     0     -58.123    -0.782   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.1051


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    78.498    12.874    28.140   -15.265    65.972    -0.349

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #3      C2 #1       2.957    1.119    2.018   -0.898   24.362  3.961  0.068 
 C6 #4      C3 #2       2.939    1.038    1.903   -0.866   13.390  3.914  0.068 
 C10 #5     C2 #1       3.783   -0.062    0.121   -0.183   19.113  3.961  0.068 
 C10 #5     C5 #3       4.427   -0.048    0.015   -0.063   17.773  3.938  0.068 
 N4 #6      C10 #5      2.947    0.715    1.446   -0.731  -32.289  3.819  0.068 
 N7 #7      C5 #3       4.257   -0.054    0.020   -0.074  -19.363  3.867  0.069 
 N7 #7      C6 #4       3.951   -0.068    0.053   -0.120   -7.344  3.867  0.069 
 N7 #7      C10 #5      4.029   -0.065    0.041   -0.106  -20.442  3.867  0.069 
 N7 #7      N4 #6       3.576   -0.066    0.125   -0.191   27.973  3.736  0.072 
 N9 #8      C5 #3       3.729   -0.067    0.092   -0.160  -25.614  3.819  0.068 
 N9 #8      C6 #4       4.233   -0.052    0.018   -0.069  -14.157  3.819  0.068 
 N9 #8      N7 #7       2.592    2.795    4.317   -1.521   38.393  3.736  0.072 
 O8 #9      C3 #2       3.616   -0.066    0.106   -0.172  -15.998  3.742  0.069 
 O8 #9      N9 #8       3.993   -0.057    0.021   -0.078   21.973  3.621  0.074 
 S1 #10     N4 #6       3.144    1.353    2.686   -1.333   22.969  4.092  0.121 
 S1 #10     N9 #8       4.032   -0.120    0.146   -0.266   17.971  4.092  0.121 
 S1 #10     O8 #9       2.819    4.461    6.905   -2.444   10.852  4.057  0.117 
 H4 #11     C2 #1       3.357   -0.032    0.026   -0.058   19.770  3.299  0.033 
 H4 #11     C6 #4       3.338   -0.033    0.026   -0.059    7.609  3.276  0.033 
 H4 #11     C10 #5      2.600    0.224    0.520   -0.296   27.600  3.276  0.033 
 H4 #11     N9 #8       2.546    0.175    0.460   -0.285  -34.279  3.146  0.036 
 H8 #12     C2 #1       3.042   -0.021    0.090   -0.111   19.361  3.299  0.033 
 H9 #13     C2 #1       2.400    0.747    1.259   -0.512   27.492  3.299  0.033 
 H9 #13     N4 #6       3.211   -0.035    0.028   -0.063  -27.283  3.146  0.036 
 H9 #13     N7 #7       2.069    0.088    0.229   -0.141  -36.179  2.561  0.018 
 H31 #14    C2 #1       3.304   -0.012    0.090   -0.102    0.000  3.633  0.027 
 H31 #14    C3 #2       2.981    0.069    0.253   -0.183    0.000  3.563  0.029 
 H31 #14    S1 #10      2.938    0.721    1.305   -0.584    0.000  3.929  0.044 
 H31 #14    H4 #11      2.668   -0.019    0.038   -0.057    0.000  2.792  0.021 
 H52 #15    C3 #2       3.315   -0.021    0.071   -0.092    0.000  3.563  0.029 
 H52 #15    S1 #10      3.705   -0.037    0.093   -0.131    0.000  3.929  0.044 
 H52 #15    H4 #11      2.305    0.069    0.216   -0.147    0.000  2.792  0.021 
 H61 #16    C2 #1       2.953    0.122    0.333   -0.211    0.000  3.633  0.027 
 H61 #16    C3 #2       3.077    0.026    0.175   -0.150    0.000  3.563  0.029 
 H61 #16    N4 #6       2.724    0.199    0.480   -0.281    0.000  3.409  0.033 
 H61 #16    H31 #14     3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H61 #16    H52 #15     2.504    0.043    0.174   -0.131    0.000  2.970  0.022 
 H62 #17    C2 #1       3.689   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H62 #17    N4 #6       3.427   -0.033    0.031   -0.063    0.000  3.409  0.033 
 H62 #17    H31 #14     2.539    0.028    0.148   -0.120    0.000  2.970  0.022 
 H62 #17    H52 #15     2.476    0.057    0.198   -0.141    0.000  2.970  0.022 
 H101 #18   C3 #2       2.831    0.192    0.448   -0.256    0.000  3.563  0.029 
 H101 #18   N4 #6       2.987    0.013    0.168   -0.155    0.000  3.409  0.033 
 H101 #18   H4 #11      2.468    0.003    0.098   -0.094    0.000  2.792  0.021 
 H101 #18   H9 #13      2.852   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H102 #19   C3 #2       2.825    0.199    0.459   -0.260    0.000  3.563  0.029 
 H102 #19   N4 #6       2.971    0.019    0.179   -0.161    0.000  3.409  0.033 
 H102 #19   H4 #11      2.455    0.006    0.104   -0.098    0.000  2.792  0.021 
 H102 #19   H9 #13      2.865   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H103 #20   C3 #2       3.348   -0.023    0.063   -0.086    0.000  3.563  0.029 
 H103 #20   H9 #13      2.318    0.061    0.203   -0.142    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIVTUX

 RING  1 HAS   3 SUBRINGS
  SUBRING           3 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           2
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9         1    C8 #10       20    C9 #11       20    C10 #12      20
 C11 #13      20    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H7 #18        5    H8 #19        5    H91 #20       5
 H92 #21       5    H101 #22      5    H102 #23      5    H11 #24       5
 H1 #25       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OC=C   C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CR     C8 #10      CR4R   C9 #11      CR4R   C10 #12     CR4R
 C11 #13     CR4R   H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H7 #18      HC     H8 #19      HC     H91 #20     HC  
 H92 #21     HC     H101 #22    HC     H102 #23    HC     H11 #24     HC  
 H1 #25      HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.680    O2 #2     -0.340    C1 #3      0.083    C2 #4     -0.150
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.143
 C7 #9      0.423    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.258    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H7 #18     0.000    H8 #19     0.000    H91 #20    0.000
 H92 #21    0.000    H101 #22   0.000    H102 #23   0.000    H11 #24    0.000
 H1 #25     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H7 #18     0.000    H8 #19     0.000    H91 #20    0.000
 H92 #21    0.000    H101 #22   0.000    H102 #23   0.000    H11 #24    0.000
 H1 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.87164
 
 Bond Stretching          1.93956
 Angle Bending            5.15691
 Out-of-Plane Bending     0.03050
 Stretch-Bend            -0.05076
 Bond Torsion
     Rotatable Bonds      0.28083
     Ring Bonds           8.44281
     Total Torsion        8.72364
 Nonbonded
     vdW Repulsion       49.29295
     vdW Attraction     -25.98623
     Net vdW             23.30671
 Electrostatic          -15.23493
 
     RMS gradient =  2.08E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C7 #9          6    1     0      1.426    1.418    0.008     0.025     5.047
 O1 #1      H1 #25         6   21     0      0.971    0.972   -0.001     0.000     7.794
 O2 #2      C1 #3          6   37     0      1.372    1.376   -0.004     0.006     5.614
 O2 #2      C11 #13        6   20     0      1.445    1.433    0.012     0.057     5.623
 C1 #3      C2 #4         37   37     0      1.396    1.374    0.022     0.182     5.573
 C1 #3      C6 #8         37   37     0      1.399    1.374    0.025     0.240     5.573
 C2 #4      C3 #5         37   37     0      1.393    1.374    0.019     0.145     5.573
 C2 #4      H2 #14        37    5     0      1.086    1.084    0.002     0.002     5.306
 C3 #5      C4 #6         37   37     0      1.392    1.374    0.018     0.132     5.573
 C3 #5      H3 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #6      C5 #7         37   37     0      1.397    1.374    0.023     0.197     5.573
 C4 #6      H4 #16        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #7      C6 #8         37   37     0      1.404    1.374    0.030     0.345     5.573
 C5 #7      H5 #17        37    5     0      1.088    1.084    0.004     0.007     5.306
 C6 #8      C7 #9         37    1     0      1.505    1.486    0.019     0.124     4.957
 C7 #9      C8 #10         1   20     0      1.515    1.504    0.011     0.038     4.650
 C7 #9      H7 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #10     C9 #11        20   20     0      1.552    1.526    0.026     0.170     3.663
 C8 #10     C11 #13       20   20     0      1.543    1.526    0.017     0.070     3.663
 C8 #10     H8 #19        20    5     0      1.101    1.093    0.008     0.020     4.852
 C9 #11     C10 #12       20   20     0      1.538    1.526    0.012     0.038     3.663
 C9 #11     H91 #20       20    5     0      1.094    1.093    0.001     0.000     4.852
 C9 #11     H92 #21       20    5     0      1.095    1.093    0.002     0.002     4.852
 C10 #12    C11 #13       20   20     0      1.548    1.526    0.022     0.121     3.663
 C10 #12    H101 #22      20    5     0      1.096    1.093    0.003     0.003     4.852
 C10 #12    H102 #23      20    5     0      1.093    1.093    0.000     0.000     4.852
 C11 #13    H11 #24       20    5     0      1.097    1.093    0.004     0.005     4.852

      TOTAL BOND STRAIN ENERGY =     1.9396


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   O1 #1      H1     1    6   21    0     107.129    106.503      0.626      0.007      0.793
 C1   O2 #2      C11   37    6   20    0     118.100    110.394      7.706      1.717      1.394
 O2   C1 #3      C2     6   37   37    0     115.902    116.495     -0.593      0.007      0.968
 O2   C1 #3      C6     6   37   37    0     123.172    116.495      6.677      0.902      0.968
 C2   C1 #3      C6    37   37   37    0     120.920    119.977      0.943      0.013      0.669
 C1   C2 #4      C3    37   37   37    0     120.094    119.977      0.117      0.000      0.669
 C1   C2 #4      H2    37   37    5    0     119.885    120.571     -0.686      0.006      0.563
 C3   C2 #4      H2    37   37    5    0     120.021    120.571     -0.550      0.004      0.563
 C2   C3 #5      C4    37   37   37    0     119.777    119.977     -0.200      0.001      0.669
 C2   C3 #5      H3    37   37    5    0     120.059    120.571     -0.512      0.003      0.563
 C4   C3 #5      H3    37   37    5    0     120.163    120.571     -0.408      0.002      0.563
 C3   C4 #6      C5    37   37   37    0     120.012    119.977      0.035      0.000      0.669
 C3   C4 #6      H4    37   37    5    0     120.114    120.571     -0.457      0.003      0.563
 C5   C4 #6      H4    37   37    5    0     119.873    120.571     -0.698      0.006      0.563
 C4   C5 #7      C6    37   37   37    0     120.853    119.977      0.876      0.011      0.669
 C4   C5 #7      H5    37   37    5    0     119.162    120.571     -1.409      0.025      0.563
 C6   C5 #7      H5    37   37    5    0     119.985    120.571     -0.586      0.004      0.563
 C1   C6 #8      C5    37   37   37    0     118.338    119.977     -1.639      0.040      0.669
 C1   C6 #8      C7    37   37    1    0     120.337    120.419     -0.082      0.000      0.803
 C5   C6 #8      C7    37   37    1    0     121.214    120.419      0.795      0.011      0.803
 O1   C7 #9      C6     6    1   37    0     111.377    107.978      3.399      0.217      0.878
 O1   C7 #9      C8     6    1   20    0     108.528    108.202      0.326      0.003      1.293
 O1   C7 #9      H7     6    1    5    0     107.813    108.577     -0.764      0.010      0.781
 C6   C7 #9      C8    37    1   20    0     110.665    107.428      3.237      0.236      1.052
 C6   C7 #9      H7    37    1    5    0     107.945    109.491     -1.546      0.033      0.627
 C8   C7 #9      H7    20    1    5    0     110.480    111.000     -0.520      0.004      0.706
 C7   C8 #10     C9     1   20   20    0     120.079    113.313      6.766      0.480      0.502
 C7   C8 #10     C11    1   20   20    0     113.680    113.313      0.367      0.001      0.502
 C7   C8 #10     H8     1   20    5    0     110.321    114.057     -3.736      0.131      0.417
 C9   C8 #10     C11   20   20   20    4      88.246     90.294     -2.048      0.107      1.149
 C9   C8 #10     H8    20   20    5    0     111.144    113.940     -2.796      0.099      0.564
 C11  C8 #10     H8    20   20    5    0     111.678    113.940     -2.262      0.064      0.564
 C8   C9 #11     C10   20   20   20    4      87.914     90.294     -2.380      0.145      1.149
 C8   C9 #11     H91   20   20    5    0     115.289    113.940      1.349      0.022      0.564
 C8   C9 #11     H92   20   20    5    0     115.351    113.940      1.411      0.024      0.564
 C10  C9 #11     H91   20   20    5    0     115.268    113.940      1.328      0.022      0.564
 C10  C9 #11     H92   20   20    5    0     113.550    113.940     -0.390      0.002      0.564
 H91  C9 #11     H92    5   20    5    0     108.510    109.107     -0.597      0.003      0.439
 C9   C10 #12    C11   20   20   20    4      88.555     90.294     -1.739      0.077      1.149
 C9   C10 #12    H101  20   20    5    0     113.955    113.940      0.015      0.000      0.564
 C9   C10 #12    H102  20   20    5    0     115.060    113.940      1.120      0.015      0.564
 C11  C10 #12    H101  20   20    5    0     113.512    113.940     -0.428      0.002      0.564
 C11  C10 #12    H102  20   20    5    0     115.936    113.940      1.996      0.049      0.564
 H101 C10 #12    H102   5   20    5    0     108.836    109.107     -0.271      0.001      0.439
 O2   C11 #13    C8     6   20   20    0     119.357    116.117      3.240      0.249      1.109
 O2   C11 #13    C10    6   20   20    0     115.712    116.117     -0.405      0.004      1.109
 O2   C11 #13    H11    6   20    5    0     108.268    111.352     -3.084      0.174      0.818
 C8   C11 #13    C10   20   20   20    4      87.907     90.294     -2.387      0.146      1.149
 C8   C11 #13    H11   20   20    5    0     112.489    113.940     -1.451      0.026      0.564
 C10  C11 #13    H11   20   20    5    0     112.012    113.940     -1.928      0.047      0.564

     TOTAL ANGLE STRAIN ENERGY =     5.1569


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   O1 #1      H1     1    6   21    0     107.129      0.626      0.008      0.003      0.256
 H1   O1 #1      C7    21    6    1    0     107.129      0.626     -0.001      0.000      0.143
 C1   O2 #2      C11   37    6   20    0     118.100      7.706     -0.004     -0.022      0.300
 C11  O2 #2      C1    20    6   37    0     118.100      7.706      0.012      0.070      0.300
 O2   C1 #3      C2     6   37   37    0     115.902     -0.593     -0.004      0.005      0.830
 C2   C1 #3      O2    37   37    6    0     115.902     -0.593      0.022     -0.011      0.339
 O2   C1 #3      C6     6   37   37    0     123.172      6.677     -0.004     -0.052      0.830
 C6   C1 #3      O2    37   37    6    0     123.172      6.677      0.025      0.143      0.339
 C2   C1 #3      C6    37   37   37    0     120.920      0.943      0.022     -0.021     -0.411
 C6   C1 #3      C2    37   37   37    0     120.920      0.943      0.025     -0.024     -0.411
 C1   C2 #4      C3    37   37   37    0     120.094      0.117      0.022     -0.003     -0.411
 C3   C2 #4      C1    37   37   37    0     120.094      0.117      0.019     -0.002     -0.411
 C1   C2 #4      H2    37   37    5    0     119.885     -0.686      0.022     -0.009      0.250
 H2   C2 #4      C1     5   37   37    0     119.885     -0.686      0.002     -0.001      0.279
 C3   C2 #4      H2    37   37    5    0     120.021     -0.550      0.019     -0.007      0.250
 H2   C2 #4      C3     5   37   37    0     120.021     -0.550      0.002     -0.001      0.279
 C2   C3 #5      C4    37   37   37    0     119.777     -0.200      0.019      0.004     -0.411
 C4   C3 #5      C2    37   37   37    0     119.777     -0.200      0.018      0.004     -0.411
 C2   C3 #5      H3    37   37    5    0     120.059     -0.512      0.019     -0.006      0.250
 H3   C3 #5      C2     5   37   37    0     120.059     -0.512      0.002     -0.001      0.279
 C4   C3 #5      H3    37   37    5    0     120.163     -0.408      0.018     -0.005      0.250
 H3   C3 #5      C4     5   37   37    0     120.163     -0.408      0.002     -0.001      0.279
 C3   C4 #6      C5    37   37   37    0     120.012      0.035      0.018     -0.001     -0.411
 C5   C4 #6      C3    37   37   37    0     120.012      0.035      0.023     -0.001     -0.411
 C3   C4 #6      H4    37   37    5    0     120.114     -0.457      0.018     -0.005      0.250
 H4   C4 #6      C3     5   37   37    0     120.114     -0.457      0.003     -0.001      0.279
 C5   C4 #6      H4    37   37    5    0     119.873     -0.698      0.023     -0.010      0.250
 H4   C4 #6      C5     5   37   37    0     119.873     -0.698      0.003     -0.001      0.279
 C4   C5 #7      C6    37   37   37    0     120.853      0.876      0.023     -0.021     -0.411
 C6   C5 #7      C4    37   37   37    0     120.853      0.876      0.030     -0.027     -0.411
 C4   C5 #7      H5    37   37    5    0     119.162     -1.409      0.023     -0.020      0.250
 H5   C5 #7      C4     5   37   37    0     119.162     -1.409      0.004     -0.004      0.279
 C6   C5 #7      H5    37   37    5    0     119.985     -0.586      0.030     -0.011      0.250
 H5   C5 #7      C6     5   37   37    0     119.985     -0.586      0.004     -0.002      0.279
 C1   C6 #8      C5    37   37   37    0     118.338     -1.639      0.025      0.042     -0.411
 C5   C6 #8      C1    37   37   37    0     118.338     -1.639      0.030      0.051     -0.411
 C1   C6 #8      C7    37   37    1    0     120.337     -0.082      0.025     -0.002      0.311
 C7   C6 #8      C1     1   37   37    0     120.337     -0.082      0.019     -0.002      0.485
 C5   C6 #8      C7    37   37    1    0     121.214      0.795      0.030      0.019      0.311
 C7   C6 #8      C5     1   37   37    0     121.214      0.795      0.019      0.018      0.485
 O1   C7 #9      C6     6    1   37    0     111.377      3.399      0.008      0.022      0.310
 C6   C7 #9      O1    37    1    6    0     111.377      3.399      0.019      0.026      0.160
 O1   C7 #9      C8     6    1   20    0     108.528      0.326      0.008      0.002      0.300
 C8   C7 #9      O1    20    1    6    0     108.528      0.326      0.011      0.003      0.300
 O1   C7 #9      H7     6    1    5    0     107.813     -0.764      0.008     -0.007      0.436
 H7   C7 #9      O1     5    1    6    0     107.813     -0.764      0.004      0.000      0.013
 C6   C7 #9      C8    37    1   20    0     110.665      3.237      0.019      0.046      0.300
 C8   C7 #9      C6    20    1   37    0     110.665      3.237      0.011      0.026      0.300
 C6   C7 #9      H7    37    1    5    0     107.945     -1.546      0.019     -0.021      0.287
 H7   C7 #9      C6     5    1   37    0     107.945     -1.546      0.004     -0.001      0.074
 C8   C7 #9      H7    20    1    5    0     110.480     -0.520      0.011     -0.005      0.327
 H7   C7 #9      C8     5    1   20    0     110.480     -0.520      0.004      0.000      0.069
 C7   C8 #10     C9     1   20   20    0     120.079      6.766      0.011      0.033      0.179
 C9   C8 #10     C7    20   20    1    0     120.079      6.766      0.026      0.002      0.004
 C7   C8 #10     C11    1   20   20    0     113.680      0.367      0.011      0.002      0.179
 C11  C8 #10     C7    20   20    1    0     113.680      0.367      0.017      0.000      0.004
 C7   C8 #10     H8     1   20    5    0     110.321     -3.736      0.011     -0.029      0.290
 H8   C8 #10     C7     5   20    1    0     110.321     -3.736      0.008     -0.007      0.098
 C9   C8 #10     C11   20   20   20    4      88.246     -2.048      0.026     -0.038      0.283
 C11  C8 #10     C9    20   20   20    4      88.246     -2.048      0.017     -0.024      0.283
 C9   C8 #10     H8    20   20    5    0     111.144     -2.796      0.026     -0.014      0.079
 H8   C8 #10     C9     5   20   20    0     111.144     -2.796      0.008     -0.005      0.101
 C11  C8 #10     H8    20   20    5    0     111.678     -2.262      0.017     -0.007      0.079
 H8   C8 #10     C11    5   20   20    0     111.678     -2.262      0.008     -0.004      0.101
 C8   C9 #11     C10   20   20   20    4      87.914     -2.380      0.026     -0.044      0.283
 C10  C9 #11     C8    20   20   20    4      87.914     -2.380      0.012     -0.021      0.283
 C8   C9 #11     H91   20   20    5    0     115.289      1.349      0.026      0.007      0.079
 H91  C9 #11     C8     5   20   20    0     115.289      1.349      0.001      0.000      0.101
 C8   C9 #11     H92   20   20    5    0     115.351      1.411      0.026      0.007      0.079
 H92  C9 #11     C8     5   20   20    0     115.351      1.411      0.002      0.001      0.101
 C10  C9 #11     H91   20   20    5    0     115.268      1.328      0.012      0.003      0.079
 H91  C9 #11     C10    5   20   20    0     115.268      1.328      0.001      0.000      0.101
 C10  C9 #11     H92   20   20    5    0     113.550     -0.390      0.012     -0.001      0.079
 H92  C9 #11     C10    5   20   20    0     113.550     -0.390      0.002      0.000      0.101
 H91  C9 #11     H92    5   20    5    0     108.510     -0.597      0.001      0.000      0.182
 H92  C9 #11     H91    5   20    5    0     108.510     -0.597      0.002     -0.001      0.182
 C9   C10 #12    C11   20   20   20    4      88.555     -1.739      0.012     -0.015      0.283
 C11  C10 #12    C9    20   20   20    4      88.555     -1.739      0.022     -0.027      0.283
 C9   C10 #12    H101  20   20    5    0     113.955      0.015      0.012      0.000      0.079
 H101 C10 #12    C9     5   20   20    0     113.955      0.015      0.003      0.000      0.101
 C9   C10 #12    H102  20   20    5    0     115.060      1.120      0.012      0.003      0.079
 H102 C10 #12    C9     5   20   20    0     115.060      1.120      0.000      0.000      0.101
 C11  C10 #12    H101  20   20    5    0     113.512     -0.428      0.022     -0.002      0.079
 H101 C10 #12    C11    5   20   20    0     113.512     -0.428      0.003      0.000      0.101
 C11  C10 #12    H102  20   20    5    0     115.936      1.996      0.022      0.009      0.079
 H102 C10 #12    C11    5   20   20    0     115.936      1.996      0.000      0.000      0.101
 H101 C10 #12    H102   5   20    5    0     108.836     -0.271      0.003      0.000      0.182
 H102 C10 #12    H101   5   20    5    0     108.836     -0.271      0.000      0.000      0.182
 O2   C11 #13    C8     6   20   20    0     119.357      3.240      0.012      0.029      0.300
 C8   C11 #13    O2    20   20    6    0     119.357      3.240      0.017      0.040      0.300
 O2   C11 #13    C10    6   20   20    0     115.712     -0.405      0.012     -0.004      0.300
 C10  C11 #13    O2    20   20    6    0     115.712     -0.405      0.022     -0.007      0.300
 O2   C11 #13    H11    6   20    5    0     108.268     -3.084      0.012     -0.029      0.312
 H11  C11 #13    O2     5   20    6    0     108.268     -3.084      0.004     -0.002      0.051
 C8   C11 #13    C10   20   20   20    4      87.907     -2.387      0.017     -0.028      0.283
 C10  C11 #13    C8    20   20   20    4      87.907     -2.387      0.022     -0.037      0.283
 C8   C11 #13    H11   20   20    5    0     112.489     -1.451      0.017     -0.005      0.079
 H11  C11 #13    C8     5   20   20    0     112.489     -1.451      0.004     -0.001      0.101
 C10  C11 #13    H11   20   20    5    0     112.012     -1.928      0.022     -0.008      0.079
 H11  C11 #13    C10    5   20   20    0     112.012     -1.928      0.004     -0.002      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0508


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   C1   C2   C6 #8          6 37 37 37        -0.689       0.001      0.048
 O2   C1   C6   C2 #4          6 37 37 37         0.741       0.001      0.048
 C2   C1   C6   O2 #2         37 37 37  6        -0.723       0.001      0.048
 C1   C2   C3   H2 #14        37 37 37  5        -0.178       0.000      0.015
 C1   C2   H2   C3 #5         37 37  5 37         0.178       0.000      0.015
 C3   C2   H2   C1 #3         37 37  5 37        -0.178       0.000      0.015
 C2   C3   C4   H3 #15        37 37 37  5         0.117       0.000      0.015
 C2   C3   H3   C4 #6         37 37  5 37        -0.118       0.000      0.015
 C4   C3   H3   C2 #4         37 37  5 37         0.118       0.000      0.015
 C3   C4   C5   H4 #16        37 37 37  5         0.263       0.000      0.015
 C3   C4   H4   C5 #7         37 37  5 37        -0.264       0.000      0.015
 C5   C4   H4   C3 #5         37 37  5 37         0.263       0.000      0.015
 C4   C5   C6   H5 #17        37 37 37  5        -0.096       0.000      0.015
 C4   C5   H5   C6 #8         37 37  5 37         0.094       0.000      0.015
 C6   C5   H5   C4 #6         37 37  5 37        -0.095       0.000      0.015
 C1   C6   C5   C7 #9         37 37 37  1        -3.253       0.009      0.040
 C1   C6   C7   C5 #7         37 37  1 37         3.317       0.010      0.040
 C5   C6   C7   C1 #3         37 37  1 37        -3.348       0.010      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0305


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C7 #9      C6 #8      C1        6   1  37  37     0     154.228     0.059   0.000   0.000   0.150
 O1   C7 #9      C6 #8      C5        6   1  37  37     0     -29.652     0.076   0.000   0.000   0.150
 O1   C7 #9      C8 #10     C9        6   1  20  20     0     -61.733     0.001   0.000   0.000   0.350
 O1   C7 #9      C8 #10     C11       6   1  20  20     0    -164.171     0.057   0.000   0.000   0.350
 O1   C7 #9      C8 #10     H8        6   1  20   5     0      69.492     0.021   0.000   0.000   0.350
 O2   C1 #3      C2 #4      C3        6  37  37  37     0     179.625     0.000   0.000   7.000   0.000
 O2   C1 #3      C2 #4      H2        6  37  37   5     0      -0.581     0.001   0.000   7.000   0.000
 O2   C1 #3      C6 #8      C5        6  37  37  37     0    -178.954     0.002   0.000   7.000   0.000
 O2   C1 #3      C6 #8      C7        6  37  37   1     0      -2.724     0.016   0.000   7.000   0.000
 O2   C11 #13    C8 #10     C7        6  20  20   1     0      24.005     0.131   0.000   0.000   0.200
 O2   C11 #13    C8 #10     C9        6  20  20  20     0     -98.278     0.142   0.000   0.000   0.200
 O2   C11 #13    C8 #10     H8        6  20  20   5     0     149.624    -0.041   0.000   0.000  -0.080
 O2   C11 #13    C10 #12    C9        6  20  20  20     0     101.361     0.156   0.000   0.000   0.200
 O2   C11 #13    C10 #12    H101      6  20  20   5     0    -143.049    -0.054   0.000   0.000  -0.080
 O2   C11 #13    C10 #12    H102      6  20  20   5     0     -15.955    -0.067   0.000   0.000  -0.080
 C1   O2 #2      C11 #13    C8       37   6  20  20     0       6.992     0.387   0.000   0.000   0.400
 C1   O2 #2      C11 #13    C10      37   6  20  20     0     -95.972     0.262   0.000   0.000   0.400
 C1   O2 #2      C11 #13    H11      37   6  20   5     0     137.371     0.323   0.000   0.000   0.400
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -0.459     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       37  37  37   5     0     179.676     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0      -0.768     0.001   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H5       37  37  37   5     0     179.343     0.001   0.000   7.000   0.000
 C1   C6 #8      C7 #9      C8       37  37   1  20     0      33.408     0.082   0.000   0.000   0.200
 C1   C6 #8      C7 #9      H7       37  37   1   5     0     -87.603    -0.248   0.000  -0.420   0.391
 C2   C1 #3      O2 #2      C11      37  37   6  20     0     162.161     0.300   0.000   3.200   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0       0.182     0.000   0.000   7.000   0.000
 C2   C1 #3      C6 #8      C7       37  37  37   1     0     176.413     0.027   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.121     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H4       37  37  37   5     0    -179.817     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       0.428     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.745     0.001   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H5       37  37  37   5     0    -179.365     0.001   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H2       37  37  37   5     0     179.746     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C7       37  37  37   1     0    -176.964     0.020   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H3       37  37  37   5     0     179.743     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37   1  20     0    -150.471     0.098   0.000   0.000   0.200
 C5   C6 #8      C7 #9      H7       37  37   1   5     0      88.518    -0.239   0.000  -0.420   0.391
 C6   C1 #3      O2 #2      C11      37  37   6  20     0     -18.663     0.328   0.000   3.200   0.000
 C6   C1 #3      C2 #4      H2       37  37  37   5     0    -179.777     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H4       37  37  37   5     0    -179.559     0.000   0.000   7.000   0.000
 C6   C7 #9      O1 #1      H1       37   1   6  21     0     174.514     0.003   0.712   1.320  -0.507
 C6   C7 #9      C8 #10     C9       37   1  20  20     0      60.764     0.000   0.000   0.000   0.350
 C6   C7 #9      C8 #10     C11      37   1  20  20     0     -41.674     0.075   0.000   0.000   0.350
 C6   C7 #9      C8 #10     H8       37   1  20   5     0    -168.011     0.033   0.000   0.000   0.350
 C7   C6 #8      C5 #7      H5        1  37  37   5     0       3.147     0.021   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10       1  20  20  20     0    -136.907     0.076  -0.063  -0.064   0.140
 C7   C8 #10     C9 #11     H91       1  20  20   5     0     106.015     0.402   0.067   0.081   0.347
 C7   C8 #10     C9 #11     H92       1  20  20   5     0     -21.746     0.322   0.067   0.081   0.347
 C7   C8 #10     C11 #13    C10       1  20  20  20     0     142.530     0.067  -0.063  -0.064   0.140
 C7   C8 #10     C11 #13    H11       1  20  20   5     0    -104.466     0.394   0.067   0.081   0.347
 C8   C7 #9      O1 #1      H1       20   1   6  21     0     -63.422     0.002   0.000   0.000   0.200
 C8   C9 #11     C10 #12    C11      20  20  20  20     4      20.304     0.000   0.000   0.000   0.000
 C8   C9 #11     C10 #12    H101     20  20  20   5     0     -94.877     0.166  -0.057   0.000   0.307
 C8   C9 #11     C10 #12    H102     20  20  20   5     0     138.415     0.234  -0.057   0.000   0.307
 C8   C11 #13    C10 #12    C9       20  20  20  20     4     -20.435     0.000   0.000   0.000   0.000
 C8   C11 #13    C10 #12    H101     20  20  20   5     0      95.156     0.168  -0.057   0.000   0.307
 C8   C11 #13    C10 #12    H102     20  20  20   5     0    -137.751     0.238  -0.057   0.000   0.307
 C9   C8 #10     C7 #9      H7       20  20   1   5     0    -179.739     0.000   0.000   0.000   0.361
 C9   C8 #10     C11 #13    C10      20  20  20  20     4      20.247     0.000   0.000   0.000   0.000
 C9   C8 #10     C11 #13    H11      20  20  20   5     0     133.250     0.263  -0.057   0.000   0.307
 C9   C10 #12    C11 #13    H11      20  20  20   5     0    -133.894     0.259  -0.057   0.000   0.307
 C10  C9 #11     C8 #10     C11      20  20  20  20     4     -20.381     0.000   0.000   0.000   0.000
 C10  C9 #11     C8 #10     H8       20  20  20   5     0      92.226     0.144  -0.057   0.000   0.307
 C10  C11 #13    C8 #10     H8       20  20  20   5     0     -91.851     0.141  -0.057   0.000   0.307
 C11  C8 #10     C7 #9      H7       20  20   1   5     0      77.823     0.073   0.000   0.000   0.361
 C11  C8 #10     C9 #11     H91      20  20  20   5     0    -137.458     0.240  -0.057   0.000   0.307
 C11  C8 #10     C9 #11     H92      20  20  20   5     0      94.780     0.165  -0.057   0.000   0.307
 C11  C10 #12    C9 #11     H91      20  20  20   5     0     137.401     0.240  -0.057   0.000   0.307
 C11  C10 #12    C9 #11     H92      20  20  20   5     0     -96.536     0.180  -0.057   0.000   0.307
 H2   C2 #4      C3 #5      H3        5  37  37   5     0      -0.118     0.000   0.000   7.000   0.000
 H3   C3 #5      C4 #6      H4        5  37  37   5     0       0.048     0.000   0.000   7.000   0.000
 H4   C4 #6      C5 #7      H5        5  37  37   5     0       0.331     0.000   0.000   7.000   0.000
 H7   C7 #9      O1 #1      H1        5   1   6  21     0      56.265     0.276   0.596  -0.276   0.346
 H7   C7 #9      C8 #10     H8        5   1  20   5     0     -48.514     0.030   0.000   0.000   0.344
 H8   C8 #10     C9 #11     H91       5  20  20   5     0     -24.852     0.268   0.000   0.000   0.424
 H8   C8 #10     C9 #11     H92       5  20  20   5     0    -152.613     0.183   0.000   0.000   0.424
 H8   C8 #10     C11 #13    H11       5  20  20   5     0      21.153     0.307   0.000   0.000   0.424
 H91  C9 #11     C10 #12    H101      5  20  20   5     0      22.221     0.296   0.000   0.000   0.424
 H91  C9 #11     C10 #12    H102      5  20  20   5     0    -104.488     0.358   0.000   0.000   0.424
 H92  C9 #11     C10 #12    H101      5  20  20   5     0     148.283     0.231   0.000   0.000   0.424
 H92  C9 #11     C10 #12    H102      5  20  20   5     0      21.575     0.303   0.000   0.000   0.424
 H101 C10 #12    C11 #13    H11       5  20  20   5     0     -18.303     0.334   0.000   0.000   0.424
 H102 C10 #12    C11 #13    H11       5  20  20   5     0     108.790     0.389   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =     8.7236


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.353    23.307    49.293   -25.986   -15.235     0.281

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      O1 #1       3.684   -0.049    0.144   -0.193   -3.742  3.936  0.063 
 C3 #5      O2 #2       3.635   -0.040    0.170   -0.211    3.451  3.936  0.063 
 C4 #6      O1 #1       4.210   -0.054    0.026   -0.081    7.951  3.936  0.063 
 C4 #6      O2 #2       4.155   -0.057    0.031   -0.088    4.033  3.936  0.063 
 C4 #6      C1 #3       2.785    4.099    5.993   -1.894   -1.087  4.193  0.068 
 C5 #7      O1 #1       2.830    1.639    2.695   -1.056    8.820  3.936  0.063 
 C5 #7      O2 #2       3.690   -0.050    0.141   -0.191    3.400  3.936  0.063 
 C5 #7      C2 #4       2.783    4.124    6.025   -1.902    1.978  4.193  0.068 
 C6 #8      C3 #5       2.813    3.712    5.488   -1.776    1.872  4.193  0.068 
 C7 #9      O2 #2       2.915    0.697    1.418   -0.721  -12.111  3.771  0.068 
 C7 #9      C2 #4       3.808   -0.051    0.156   -0.207   -4.101  4.075  0.067 
 C7 #9      C3 #5       4.317   -0.060    0.032   -0.091   -4.830  4.075  0.067 
 C7 #9      C4 #6       3.820   -0.053    0.150   -0.203   -4.089  4.075  0.067 
 C8 #10     C1 #3       2.855    2.330    3.654   -1.324    0.000  4.075  0.067 
 C8 #10     C2 #4       4.227   -0.063    0.041   -0.105    0.000  4.075  0.067 
 C8 #10     C5 #7       3.751   -0.040    0.188   -0.228    0.000  4.075  0.067 
 C9 #11     O1 #1       3.075    0.285    0.797   -0.512    0.000  3.771  0.068 
 C9 #11     O2 #2       3.068    0.298    0.816   -0.519    0.000  3.771  0.068 
 C9 #11     C1 #3       3.323    0.279    0.780   -0.501    0.000  4.075  0.067 
 C9 #11     C2 #4       4.476   -0.052    0.020   -0.072    0.000  4.075  0.067 
 C9 #11     C5 #7       4.235   -0.063    0.040   -0.103    0.000  4.075  0.067 
 C9 #11     C6 #8       3.148    0.686    1.395   -0.708    0.000  4.075  0.067 
 C10 #12    O1 #1       4.318   -0.044    0.012   -0.056    0.000  3.771  0.068 
 C10 #12    C1 #3       3.376    0.201    0.653   -0.452    0.000  4.075  0.067 
 C10 #12    C2 #4       4.430   -0.054    0.023   -0.077    0.000  4.075  0.067 
 C10 #12    C6 #8       3.772   -0.045    0.176   -0.220    0.000  4.075  0.067 
 C10 #12    C7 #9       3.480    0.011    0.314   -0.303    0.000  3.938  0.068 
 C11 #13    O1 #1       3.768   -0.068    0.069   -0.137  -11.440  3.771  0.068 
 C11 #13    C2 #4       3.652   -0.011    0.260   -0.272   -2.602  4.075  0.067 
 C11 #13    C5 #7       4.242   -0.063    0.040   -0.102   -2.993  4.075  0.067 
 C11 #13    C6 #8       2.848    2.393    3.737   -1.345   -3.181  4.075  0.067 
 H2 #14     O2 #2       2.553    0.397    0.788   -0.391   -4.885  3.325  0.035 
 H2 #14     C4 #6       3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H2 #14     C5 #7       3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H2 #14     C6 #8       3.412   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H3 #15     C1 #3       3.401   -0.005    0.095   -0.100    0.893  3.793  0.025 
 H3 #15     C5 #7       3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H3 #15     C6 #8       3.900   -0.024    0.017   -0.041   -1.810  3.793  0.025 
 H3 #15     H2 #14      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H4 #16     C1 #3       3.872   -0.024    0.019   -0.043    1.048  3.793  0.025 
 H4 #16     C2 #4       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #16     C6 #8       3.417   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H4 #16     H3 #15      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H5 #17     O1 #1       2.517    0.485    0.913   -0.428  -13.194  3.325  0.035 
 H5 #17     C1 #3       3.399   -0.004    0.096   -0.101    0.894  3.793  0.025 
 H5 #17     C2 #4       3.871   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H5 #17     C3 #5       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #17     C7 #9       2.750    0.339    0.659   -0.321    5.650  3.599  0.028 
 H5 #17     H4 #16      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H7 #18     O2 #2       3.268   -0.035    0.044   -0.079    0.000  3.325  0.035 
 H7 #18     C1 #3       2.990    0.186    0.416   -0.230    0.000  3.793  0.025 
 H7 #18     C5 #7       3.012    0.165    0.385   -0.219    0.000  3.793  0.025 
 H7 #18     C9 #11      3.575   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H7 #18     C11 #13     2.963    0.097    0.295   -0.199    0.000  3.599  0.028 
 H7 #18     H5 #17      3.149   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H8 #19     O1 #1       2.728    0.131    0.386   -0.256    0.000  3.325  0.035 
 H8 #19     O2 #2       3.452   -0.033    0.022   -0.055    0.000  3.325  0.035 
 H8 #19     C1 #3       3.874   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H8 #19     C6 #8       3.433   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H8 #19     C10 #12     2.669    0.506    0.895   -0.389    0.000  3.599  0.028 
 H8 #19     H7 #18      2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H91 #20    O1 #1       3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H91 #20    C6 #8       4.056   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H91 #20    C7 #9       3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H91 #20    C11 #13     3.081    0.035    0.189   -0.154    0.000  3.599  0.028 
 H91 #20    H8 #19      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H92 #21    O1 #1       3.109   -0.027    0.082   -0.109    0.000  3.325  0.035 
 H92 #21    O2 #2       3.176   -0.032    0.063   -0.095    0.000  3.325  0.035 
 H92 #21    C1 #3       3.057    0.128    0.328   -0.200    0.000  3.793  0.025 
 H92 #21    C2 #4       3.989   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H92 #21    C5 #7       3.698   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H92 #21    C6 #8       2.860    0.356    0.662   -0.306    0.000  3.793  0.025 
 H92 #21    C7 #9       2.832    0.220    0.486   -0.266    0.000  3.599  0.028 
 H92 #21    C11 #13     2.740    0.357    0.686   -0.328    0.000  3.599  0.028 
 H92 #21    H8 #19      3.112   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H101 #22   O2 #2       3.409   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H101 #22   C8 #10      2.717    0.400    0.746   -0.346    0.000  3.599  0.028 
 H101 #22   H8 #19      2.820   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H101 #22   H91 #20     2.480    0.054    0.194   -0.139    0.000  2.970  0.022 
 H101 #22   H92 #21     3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H102 #23   O2 #2       2.691    0.171    0.450   -0.279    0.000  3.325  0.035 
 H102 #23   C1 #3       3.498   -0.015    0.068   -0.083    0.000  3.793  0.025 
 H102 #23   C8 #10      3.077    0.036    0.192   -0.156    0.000  3.599  0.028 
 H102 #23   H91 #20     2.922   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H102 #23   H92 #21     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H11 #24    C1 #3       3.215    0.042    0.186   -0.144    0.000  3.793  0.025 
 H11 #24    C6 #8       3.673   -0.024    0.037   -0.061    0.000  3.793  0.025 
 H11 #24    C7 #9       3.203   -0.001    0.119   -0.120    0.000  3.599  0.028 
 H11 #24    C9 #11      3.042    0.051    0.219   -0.168    0.000  3.599  0.028 
 H11 #24    H8 #19      2.398    0.109    0.282   -0.173    0.000  2.970  0.022 
 H11 #24    H101 #22    2.418    0.093    0.257   -0.164    0.000  2.970  0.022 
 H11 #24    H102 #23    2.930   -0.022    0.026   -0.047    0.000  2.970  0.022 
 H1 #25     C6 #8       3.245   -0.028    0.057   -0.085   -4.339  3.403  0.031 
 H1 #25     C8 #10      2.558    0.291    0.619   -0.329    0.000  3.276  0.033 
 H1 #25     C9 #11      3.358   -0.032    0.024   -0.056    0.000  3.276  0.033 
 H1 #25     H7 #18      2.252    0.109    0.280   -0.171    0.000  2.792  0.021 
 H1 #25     H8 #19      2.481    0.000    0.092   -0.091    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIVVEJ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C1 #2         3    C2 #3        57    N1 #4        10
 N2 #5        56    N3 #6        56    N4 #7        56    H1 #8        28
 H2 #9        28    H3 #10       36    H4 #11       36    H5 #12       36
 H7 #13       36    H8 #14       36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   C1 #2       CONN   C2 #3       CGD+   N1 #4       NC=O
 N2 #5       NGD+   N3 #6       NGD+   N4 #7       NGD+   H1 #8       HNCO
 H2 #9       HNCO   H3 #10      HGD+   H4 #11      HGD+   H5 #12      HGD+
 H7 #13      HGD+   H8 #14      HGD+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C1 #2      0.973    C2 #3      1.200    N1 #4     -0.800
 N2 #5     -0.860    N3 #6     -0.967    N4 #7     -0.967    H1 #8      0.370
 H2 #9      0.370    H3 #10     0.450    H4 #11     0.450    H5 #12     0.450
 H7 #13     0.450    H8 #14     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    N1 #4      0.000
 N2 #5      0.333    N3 #6      0.333    N4 #7      0.333    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H7 #13     0.000    H8 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -315.34316
 
 Bond Stretching          2.77581
 Angle Bending            1.69464
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24671
 Bond Torsion
     Rotatable Bonds      1.51600
     Ring Bonds           0.00000
     Total Torsion        1.51600
 Nonbonded
     vdW Repulsion       11.51677
     vdW Attraction      -6.71494
     Net vdW              4.80182
 Electrostatic         -326.37815
 
     RMS gradient =  3.91E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          7    3     0      1.217    1.222   -0.005     0.020    12.950
 C1 #2      N1 #4          3   10     0      1.344    1.369   -0.025     0.269     5.829
 C1 #2      N2 #5          3   56     0      1.396    1.421   -0.025     0.242     4.907
 C2 #3      N2 #5         57   56     0      1.338    1.383   -0.045     0.648     4.137
 C2 #3      N3 #6         57   56     0      1.340    1.383   -0.043     0.604     4.137
 C2 #3      N4 #7         57   56     0      1.333    1.383   -0.050     0.817     4.137
 N1 #4      H1 #8         10   28     0      1.014    1.015   -0.001     0.000     6.663
 N1 #4      H2 #9         10   28     0      1.008    1.015   -0.007     0.024     6.663
 N2 #5      H3 #10        56   36     0      1.004    1.017   -0.013     0.084     6.490
 N3 #6      H4 #11        56   36     0      1.011    1.017   -0.006     0.015     6.490
 N3 #6      H5 #12        56   36     0      1.013    1.017   -0.004     0.008     6.490
 N4 #7      H7 #13        56   36     0      1.024    1.017    0.007     0.020     6.490
 N4 #7      H8 #14        56   36     0      1.010    1.017   -0.007     0.026     6.490

      TOTAL BOND STRAIN ENERGY =     2.7758


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     124.959    127.152     -2.193      0.097      0.907
 O1   C1 #2      N2     7    3   56    0     122.016    123.854     -1.838      0.088      1.175
 N1   C1 #2      N2    10    3   56    0     113.025    113.168     -0.143      0.001      1.200
 N2   C2 #3      N3    56   57   56    0     119.655    120.010     -0.355      0.004      1.342
 N2   C2 #3      N4    56   57   56    0     122.010    120.010      2.000      0.116      1.342
 N3   C2 #3      N4    56   57   56    0     118.335    120.010     -1.675      0.083      1.342
 C1   N1 #4      H1     3   10   28    0     116.889    120.277     -3.388      0.148      0.575
 C1   N1 #4      H2     3   10   28    0     126.421    120.277      6.144      0.455      0.575
 H1   N1 #4      H2    28   10   28    0     116.691    115.630      1.061      0.011      0.435
 C1   N2 #5      C2     3   56   57    0     125.368    126.567     -1.199      0.028      0.885
 C1   N2 #5      H3     3   56   36    0     116.844    121.521     -4.677      0.290      0.585
 C2   N2 #5      H3    57   56   36    0     117.788    120.649     -2.861      0.118      0.646
 C2   N3 #6      H4    57   56   36    0     122.573    120.649      1.924      0.052      0.646
 C2   N3 #6      H5    57   56   36    0     120.710    120.649      0.061      0.000      0.646
 H4   N3 #6      H5    36   56   36    0     116.717    117.534     -0.817      0.007      0.450
 C2   N4 #7      H7    57   56   36    0     118.594    120.649     -2.055      0.061      0.646
 C2   N4 #7      H8    57   56   36    0     123.786    120.649      3.137      0.136      0.646
 H7   N4 #7      H8    36   56   36    0     117.620    117.534      0.086      0.000      0.450

     TOTAL ANGLE STRAIN ENERGY =     1.6946


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     124.959     -2.193     -0.005      0.020      0.771
 N1   C1 #2      O1    10    3    7    0     124.959     -2.193     -0.025      0.048      0.353
 O1   C1 #2      N2     7    3   56    0     122.016     -1.838     -0.005      0.006      0.300
 N2   C1 #2      O1    56    3    7    0     122.016     -1.838     -0.025      0.035      0.300
 N1   C1 #2      N2    10    3   56    0     113.025     -0.143     -0.025      0.003      0.300
 N2   C1 #2      N1    56    3   10    0     113.025     -0.143     -0.025      0.003      0.300
 N2   C2 #3      N3    56   57   56    0     119.655     -0.355     -0.045      0.017      0.431
 N3   C2 #3      N2    56   57   56    0     119.655     -0.355     -0.043      0.017      0.431
 N2   C2 #3      N4    56   57   56    0     122.010      2.000     -0.045     -0.097      0.431
 N4   C2 #3      N2    56   57   56    0     122.010      2.000     -0.050     -0.108      0.431
 N3   C2 #3      N4    56   57   56    0     118.335     -1.675     -0.043      0.078      0.431
 N4   C2 #3      N3    56   57   56    0     118.335     -1.675     -0.050      0.090      0.431
 C1   N1 #4      H1     3   10   28    0     116.889     -3.388     -0.025      0.029      0.137
 H1   N1 #4      C1    28   10    3    0     116.889     -3.388     -0.001      0.000      0.066
 C1   N1 #4      H2     3   10   28    0     126.421      6.144     -0.025     -0.052      0.137
 H2   N1 #4      C1    28   10    3    0     126.421      6.144     -0.007     -0.007      0.066
 H1   N1 #4      H2    28   10   28    0     116.691      1.061     -0.001      0.000      0.081
 H2   N1 #4      H1    28   10   28    0     116.691      1.061     -0.007     -0.002      0.081
 C1   N2 #5      C2     3   56   57    0     125.368     -1.199     -0.025      0.023      0.300
 C2   N2 #5      C1    57   56    3    0     125.368     -1.199     -0.045      0.040      0.300
 C1   N2 #5      H3     3   56   36    0     116.844     -4.677     -0.025      0.090      0.300
 H3   N2 #5      C1    36   56    3    0     116.844     -4.677     -0.013      0.016      0.100
 C2   N2 #5      H3    57   56   36    0     117.788     -2.861     -0.045      0.022      0.068
 H3   N2 #5      C2    36   56   57    0     117.788     -2.861     -0.013      0.010      0.108
 C2   N3 #6      H4    57   56   36    0     122.573      1.924     -0.043     -0.014      0.068
 H4   N3 #6      C2    36   56   57    0     122.573      1.924     -0.006     -0.003      0.108
 C2   N3 #6      H5    57   56   36    0     120.710      0.061     -0.043      0.000      0.068
 H5   N3 #6      C2    36   56   57    0     120.710      0.061     -0.004      0.000      0.108
 H4   N3 #6      H5    36   56   36    0     116.717     -0.817     -0.006      0.001      0.101
 H5   N3 #6      H4    36   56   36    0     116.717     -0.817     -0.004      0.001      0.101
 C2   N4 #7      H7    57   56   36    0     118.594     -2.055     -0.050      0.017      0.068
 H7   N4 #7      C2    36   56   57    0     118.594     -2.055      0.007     -0.004      0.108
 C2   N4 #7      H8    57   56   36    0     123.786      3.137     -0.050     -0.027      0.068
 H8   N4 #7      C2    36   56   57    0     123.786      3.137     -0.007     -0.006      0.108
 H7   N4 #7      H8    36   56   36    0     117.620      0.086      0.007      0.000      0.101
 H8   N4 #7      H7    36   56   36    0     117.620      0.086     -0.007      0.000      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2467


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   N2 #5          7  3 10 56         0.000       0.000      0.113
 O1   C1   N2   N1 #4          7  3 56 10         0.000       0.000      0.113
 N1   C1   N2   O1 #1         10  3 56  7         0.000       0.000      0.113
 N2   C2   N3   N4 #7         56 57 56 56         0.000       0.000      0.158
 N2   C2   N4   N3 #6         56 57 56 56         0.000       0.000      0.158
 N3   C2   N4   N2 #5         56 57 56 56         0.000       0.000      0.158
 C1   N1   H1   H2 #9          3 10 28 28         0.000       0.000     -0.019
 C1   N1   H2   H1 #8          3 10 28 28         0.000       0.000     -0.019
 H1   N1   H2   C1 #2         28 10 28  3         0.000       0.000     -0.019
 C1   N2   C2   H3 #10         3 56 57 36         0.000       0.000      0.020
 C1   N2   H3   C2 #3          3 56 36 57         0.000       0.000      0.020
 C2   N2   H3   C1 #2         57 56 36  3         0.000       0.000      0.020
 C2   N3   H4   H5 #12        57 56 36 36         0.000       0.000      0.020
 C2   N3   H5   H4 #11        57 56 36 36         0.000       0.000      0.020
 H4   N3   H5   C2 #3         36 56 36 57         0.000       0.000      0.020
 C2   N4   H7   H8 #14        57 56 36 36         0.000       0.000      0.020
 C2   N4   H8   H7 #13        57 56 36 36         0.000       0.000      0.020
 H7   N4   H8   C2 #3         36 56 36 57         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      N1 #4      H1        7   3  10  28     0       0.000     0.981   1.435   4.975  -0.454
 O1   C1 #2      N1 #4      H2        7   3  10  28     0    -180.000     0.000   1.435   4.975  -0.454
 O1   C1 #2      N2 #5      C2        7   3  56  57     0       0.000     0.000   0.000   4.800   0.000
 O1   C1 #2      N2 #5      H3        7   3  56  36     0     179.999     0.000   0.000   4.800   0.000
 C1   N2 #5      C2 #3      N3        3  56  57  56     0     180.000     0.000   0.000   6.000   0.000
 C1   N2 #5      C2 #3      N4        3  56  57  56     0      -0.001     0.000   0.000   6.000   0.000
 C2   N2 #5      C1 #2      N1       57  56   3  10     0    -179.999     0.000   0.000   4.800   0.000
 N1   C1 #2      N2 #5      H3       10   3  56  36     0       0.000     0.000   0.000   4.800   0.000
 N2   C1 #2      N1 #4      H1       56   3  10  28     0     180.000     0.000   0.000   6.000   0.000
 N2   C1 #2      N1 #4      H2       56   3  10  28     0      -0.001     0.000   0.000   6.000   0.000
 N2   C2 #3      N3 #6      H4       56  57  56  36     0       0.001     0.107   0.000   4.688   0.107
 N2   C2 #3      N3 #6      H5       56  57  56  36     0     180.000     0.000   0.000   4.688   0.107
 N2   C2 #3      N4 #7      H7       56  57  56  36     0       0.001     0.107   0.000   4.688   0.107
 N2   C2 #3      N4 #7      H8       56  57  56  36     0    -179.999     0.000   0.000   4.688   0.107
 N3   C2 #3      N2 #5      H3       56  57  56  36     0       0.000     0.107   0.000   4.688   0.107
 N3   C2 #3      N4 #7      H7       56  57  56  36     0    -180.000     0.000   0.000   4.688   0.107
 N3   C2 #3      N4 #7      H8       56  57  56  36     0       0.000     0.107   0.000   4.688   0.107
 N4   C2 #3      N2 #5      H3       56  57  56  36     0     180.000     0.000   0.000   4.688   0.107
 N4   C2 #3      N3 #6      H4       56  57  56  36     0    -179.999     0.000   0.000   4.688   0.107
 N4   C2 #3      N3 #6      H5       56  57  56  36     0       0.000     0.107   0.000   4.688   0.107

   TOTAL TORSION STRAIN ENERGY =     1.5160


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -320.060     4.802    11.517    -6.715  -326.378     1.516

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #3      O1 #1       2.816    0.917    1.731   -0.814  -59.434  3.717  0.067 
 N1 #4      C2 #3       3.562   -0.038    0.210   -0.248  -66.186  3.890  0.070 
 N3 #6      O1 #1       4.149   -0.046    0.011   -0.057   43.570  3.592  0.073 
 N3 #6      C1 #2       3.632   -0.057    0.139   -0.197  -63.620  3.846  0.068 
 N4 #7      O1 #1       2.639    1.475    2.548   -1.073   68.034  3.592  0.073 
 N4 #7      C1 #2       2.853    1.214    2.149   -0.935  -80.698  3.846  0.068 
 N4 #7      N1 #4       4.175   -0.055    0.020   -0.075   60.775  3.791  0.071 
 H1 #8      O1 #1       2.502   -0.019    0.014   -0.033  -20.579  2.443  0.019 
 H1 #8      N2 #5       3.211   -0.035    0.028   -0.063  -24.294  3.146  0.036 
 H2 #9      N2 #5       2.533    0.191    0.485   -0.294  -30.667  3.146  0.036 
 H3 #10     N1 #4       2.399   -0.011    0.048   -0.059  -36.610  2.602  0.017 
 H3 #10     N3 #6       2.485    0.265    0.598   -0.333  -42.742  3.146  0.036 
 H3 #10     N4 #7       3.223   -0.035    0.026   -0.061  -33.098  3.146  0.036 
 H3 #10     H2 #9       2.221    0.034    0.159   -0.125   24.351  2.614  0.022 
 H4 #11     N2 #5       2.565    0.151    0.422   -0.271  -36.837  3.146  0.036 
 H4 #11     N4 #7       3.231   -0.035    0.026   -0.060  -33.020  3.146  0.036 
 H4 #11     H3 #10      2.316    0.002    0.097   -0.095   28.421  2.614  0.022 
 H5 #12     N2 #5       3.238   -0.035    0.025   -0.060  -29.303  3.146  0.036 
 H5 #12     N4 #7       2.508    0.227    0.540   -0.313  -42.349  3.146  0.036 
 H7 #13     O1 #1       1.897    0.181    0.377   -0.196  -43.736  2.443  0.019 
 H7 #13     C1 #2       2.511    0.417    0.801   -0.384   56.768  3.299  0.033 
 H7 #13     N2 #5       2.543    0.178    0.464   -0.286  -37.150  3.146  0.036 
 H7 #13     N3 #6       3.219   -0.035    0.027   -0.062  -33.137  3.146  0.036 
 H8 #14     N2 #5       3.268   -0.034    0.022   -0.056  -29.041  3.146  0.036 
 H8 #14     N3 #6       2.553    0.165    0.445   -0.279  -41.616  3.146  0.036 
 H8 #14     H5 #12      2.345   -0.004    0.083   -0.088   28.076  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIVWEK

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C2 #2         2    C3 #3         3    C4 #4         2
 C5 #5         2    C20 #6        2    C21 #7       37    C22 #8       37
 C23 #9       37    C24 #10      37    C25 #11      37    C26 #12      37
 O30 #13       7    C41 #14      37    C42 #15      37    C43 #16      37
 C44 #17      37    C45 #18      37    C46 #19      37    C50 #20       3
 O51 #21       7    O52 #22       6    H52 #23      24    H23 #24       5
 H25 #25       5    H42 #26       5    H26 #27       5    H20 #28       5
 H22 #29       5    H46 #30       5    H44 #31       5    H24 #32       5
 H45 #33       5    H43 #34       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   C2 #2       C=C    C3 #3       C=OR   C4 #4       C=C 
 C5 #5       C=C    C20 #6      C=C    C21 #7      CB     C22 #8      CB  
 C23 #9      CB     C24 #10     CB     C25 #11     CB     C26 #12     CB  
 O30 #13     O=CR   C41 #14     CB     C42 #15     CB     C43 #16     CB  
 C44 #17     CB     C45 #18     CB     C46 #19     CB     C50 #20     COO 
 O51 #21     O=CO   O52 #22     OC=O   H52 #23     HOCO   H23 #24     HC  
 H25 #25     HC     H42 #26     HC     H26 #27     HC     H20 #28     HC  
 H22 #29     HC     H46 #30     HC     H44 #31     HC     H24 #32     HC  
 H45 #33     HC     H43 #34     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.153    C2 #2      0.091    C3 #3      0.541    C4 #4     -0.014
 C5 #5      0.091    C20 #6    -0.178    C21 #7     0.028    C22 #8    -0.150
 C23 #9    -0.150    C24 #10   -0.150    C25 #11   -0.150    C26 #12   -0.150
 O30 #13   -0.570    C41 #14    0.028    C42 #15   -0.150    C43 #16   -0.150
 C44 #17   -0.150    C45 #18   -0.150    C46 #19   -0.150    C50 #20    0.706
 O51 #21   -0.570    O52 #22   -0.650    H52 #23    0.500    H23 #24    0.150
 H25 #25    0.150    H42 #26    0.150    H26 #27    0.150    H20 #28    0.150
 H22 #29    0.150    H46 #30    0.150    H44 #31    0.150    H24 #32    0.150
 H45 #33    0.150    H43 #34    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C20 #6     0.000    C21 #7     0.000    C22 #8     0.000
 C23 #9     0.000    C24 #10    0.000    C25 #11    0.000    C26 #12    0.000
 O30 #13    0.000    C41 #14    0.000    C42 #15    0.000    C43 #16    0.000
 C44 #17    0.000    C45 #18    0.000    C46 #19    0.000    C50 #20    0.000
 O51 #21    0.000    O52 #22    0.000    H52 #23    0.000    H23 #24    0.000
 H25 #25    0.000    H42 #26    0.000    H26 #27    0.000    H20 #28    0.000
 H22 #29    0.000    H46 #30    0.000    H44 #31    0.000    H24 #32    0.000
 H45 #33    0.000    H43 #34    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     47.22938
 
 Bond Stretching          3.53663
 Angle Bending           18.27853
 Out-of-Plane Bending     0.02770
 Stretch-Bend            -0.24481
 Bond Torsion
     Rotatable Bonds      8.86476
     Ring Bonds           0.48025
     Total Torsion        9.34500
 Nonbonded
     vdW Repulsion       72.20886
     vdW Attraction     -37.41961
     Net vdW             34.78925
 Electrostatic          -18.50292
 
     RMS gradient =  2.26E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #2          6    2     0      1.370    1.373   -0.003     0.005     5.520
 O1 #1      C5 #5          6    2     0      1.401    1.373    0.028     0.303     5.520
 C2 #2      C3 #3          2    3     1      1.477    1.468    0.009     0.028     4.565
 C2 #2      C20 #6         2    2     0      1.339    1.333    0.006     0.027     9.505
 C3 #3      C4 #4          3    2     1      1.488    1.468    0.020     0.131     4.565
 C3 #3      O30 #13        3    7     0      1.216    1.222   -0.006     0.039    12.950
 C4 #4      C5 #5          2    2     0      1.347    1.333    0.014     0.122     9.505
 C4 #4      C41 #14        2   37     1      1.463    1.449    0.014     0.065     5.007
 C5 #5      C50 #20        2    3     1      1.476    1.468    0.008     0.023     4.565
 C20 #6     C21 #7         2   37     1      1.469    1.449    0.020     0.136     5.007
 C20 #6     H20 #28        2    5     0      1.089    1.083    0.006     0.013     5.170
 C21 #7     C22 #8        37   37     0      1.402    1.374    0.028     0.291     5.573
 C21 #7     C26 #12       37   37     0      1.401    1.374    0.027     0.273     5.573
 C22 #8     C23 #9        37   37     0      1.397    1.374    0.023     0.207     5.573
 C22 #8     H22 #29       37    5     0      1.088    1.084    0.004     0.006     5.306
 C23 #9     C24 #10       37   37     0      1.393    1.374    0.019     0.135     5.573
 C23 #9     H23 #24       37    5     0      1.087    1.084    0.003     0.003     5.306
 C24 #10    C25 #11       37   37     0      1.393    1.374    0.019     0.139     5.573
 C24 #10    H24 #32       37    5     0      1.087    1.084    0.003     0.003     5.306
 C25 #11    C26 #12       37   37     0      1.398    1.374    0.024     0.214     5.573
 C25 #11    H25 #25       37    5     0      1.087    1.084    0.003     0.003     5.306
 C26 #12    H26 #27       37    5     0      1.087    1.084    0.003     0.004     5.306
 C41 #14    C42 #15       37   37     0      1.402    1.374    0.028     0.302     5.573
 C41 #14    C46 #19       37   37     0      1.401    1.374    0.027     0.287     5.573
 C42 #15    C43 #16       37   37     0      1.397    1.374    0.023     0.206     5.573
 C42 #15    H42 #26       37    5     0      1.089    1.084    0.005     0.008     5.306
 C43 #16    C44 #17       37   37     0      1.392    1.374    0.018     0.131     5.573
 C43 #16    H43 #34       37    5     0      1.087    1.084    0.003     0.003     5.306
 C44 #17    C45 #18       37   37     0      1.393    1.374    0.019     0.134     5.573
 C44 #17    H44 #31       37    5     0      1.087    1.084    0.003     0.003     5.306
 C45 #18    C46 #19       37   37     0      1.398    1.374    0.024     0.213     5.573
 C45 #18    H45 #33       37    5     0      1.087    1.084    0.003     0.003     5.306
 C46 #19    H46 #30       37    5     0      1.088    1.084    0.004     0.005     5.306
 C50 #20    O51 #21        3    7     0      1.216    1.222   -0.006     0.036    12.950
 C50 #20    O52 #22        3    6     0      1.346    1.355   -0.009     0.033     5.801
 O52 #22    H52 #23        6   24     0      0.980    0.981   -0.001     0.001     7.403

      TOTAL BOND STRAIN ENERGY =     3.5366


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C5     2    6    2    0     106.183    113.339     -7.156      1.596      1.354
 O1   C2 #2      C3     6    2    3    1     108.738    116.738     -8.000      1.692      1.142
 O1   C2 #2      C20    6    2    2    0     127.232    121.267      5.965      0.835      1.117
 C3   C2 #2      C20    3    2    2    1     124.021    111.297     12.724      1.762      0.545
 C2   C3 #3      C4     2    3    2    2     105.661    112.562     -6.901      1.068      0.976
 C2   C3 #3      O30    2    3    7    1     126.834    122.623      4.211      0.353      0.936
 C4   C3 #3      O30    2    3    7    1     127.505    122.623      4.882      0.472      0.936
 C3   C4 #4      C5     3    2    2    1     103.985    111.297     -7.312      0.671      0.545
 C3   C4 #4      C41    3    2   37    2     123.975    119.758      4.217      0.328      0.868
 C5   C4 #4      C41    2    2   37    1     132.030    117.508     14.522      2.484      0.598
 O1   C5 #5      C4     6    2    2    0     115.419    121.267     -5.848      0.872      1.117
 O1   C5 #5      C50    6    2    3    1     118.501    116.738      1.763      0.077      1.142
 C4   C5 #5      C50    2    2    3    1     126.063    111.297     14.766      2.337      0.545
 C2   C20 #6     C21    2    2   37    1     125.859    117.508      8.351      0.861      0.598
 C2   C20 #6     H20    2    2    5    0     118.668    121.004     -2.336      0.065      0.535
 C21  C20 #6     H20   37    2    5    1     115.456    117.423     -1.967      0.042      0.491
 C20  C21 #7     C22    2   37   37    1     118.612    119.695     -1.083      0.018      0.712
 C20  C21 #7     C26    2   37   37    1     122.650    119.695      2.955      0.134      0.712
 C22  C21 #7     C26   37   37   37    0     118.675    119.977     -1.302      0.025      0.669
 C21  C22 #8     C23   37   37   37    0     120.703    119.977      0.726      0.008      0.669
 C21  C22 #8     H22   37   37    5    0     120.499    120.571     -0.072      0.000      0.563
 C23  C22 #8     H22   37   37    5    0     118.797    120.571     -1.774      0.039      0.563
 C22  C23 #9     C24   37   37   37    0     120.034    119.977      0.057      0.000      0.669
 C22  C23 #9     H23   37   37    5    0     119.942    120.571     -0.629      0.005      0.563
 C24  C23 #9     H23   37   37    5    0     120.024    120.571     -0.547      0.004      0.563
 C23  C24 #10    C25   37   37   37    0     119.841    119.977     -0.136      0.000      0.669
 C23  C24 #10    H24   37   37    5    0     120.086    120.571     -0.485      0.003      0.563
 C25  C24 #10    H24   37   37    5    0     120.073    120.571     -0.498      0.003      0.563
 C24  C25 #11    C26   37   37   37    0     120.129    119.977      0.152      0.000      0.669
 C24  C25 #11    H25   37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C26  C25 #11    H25   37   37    5    0     119.867    120.571     -0.704      0.006      0.563
 C21  C26 #12    C25   37   37   37    0     120.603    119.977      0.626      0.006      0.669
 C21  C26 #12    H26   37   37    5    0     120.887    120.571      0.316      0.001      0.563
 C25  C26 #12    H26   37   37    5    0     118.508    120.571     -2.063      0.053      0.563
 C4   C41 #14    C42    2   37   37    1     120.050    119.695      0.355      0.002      0.712
 C4   C41 #14    C46    2   37   37    1     121.386    119.695      1.691      0.044      0.712
 C42  C41 #14    C46   37   37   37    0     118.529    119.977     -1.448      0.031      0.669
 C41  C42 #15    C43   37   37   37    0     120.763    119.977      0.786      0.009      0.669
 C41  C42 #15    H42   37   37    5    0     120.629    120.571      0.058      0.000      0.563
 C43  C42 #15    H42   37   37    5    0     118.606    120.571     -1.965      0.048      0.563
 C42  C43 #16    C44   37   37   37    0     120.058    119.977      0.081      0.000      0.669
 C42  C43 #16    H43   37   37    5    0     119.891    120.571     -0.680      0.006      0.563
 C44  C43 #16    H43   37   37    5    0     120.051    120.571     -0.520      0.003      0.563
 C43  C44 #17    C45   37   37   37    0     119.827    119.977     -0.150      0.000      0.669
 C43  C44 #17    H44   37   37    5    0     120.084    120.571     -0.487      0.003      0.563
 C45  C44 #17    H44   37   37    5    0     120.089    120.571     -0.482      0.003      0.563
 C44  C45 #18    C46   37   37   37    0     120.118    119.977      0.141      0.000      0.669
 C44  C45 #18    H45   37   37    5    0     119.995    120.571     -0.576      0.004      0.563
 C46  C45 #18    H45   37   37    5    0     119.886    120.571     -0.685      0.006      0.563
 C41  C46 #19    C45   37   37   37    0     120.696    119.977      0.719      0.008      0.669
 C41  C46 #19    H46   37   37    5    0     120.858    120.571      0.287      0.001      0.563
 C45  C46 #19    H46   37   37    5    0     118.446    120.571     -2.125      0.057      0.563
 C5   C50 #20    O51    2    3    7    1     127.974    122.623      5.351      0.566      0.936
 C5   C50 #20    O52    2    3    6    1     111.377    106.510      4.867      0.468      0.932
 O51  C50 #20    O52    7    3    6    0     120.648    124.425     -3.777      0.371      1.155
 C50  O52 #22    H52    3    6   24    0     104.132    111.948     -7.816      0.823      0.583

     TOTAL ANGLE STRAIN ENERGY =    18.2785


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C5     2    6    2    0     106.183     -7.156     -0.003      0.018      0.300
 C5   O1 #1      C2     2    6    2    0     106.183     -7.156      0.028     -0.153      0.300
 O1   C2 #2      C3     6    2    3    1     108.738     -8.000     -0.003      0.020      0.300
 C3   C2 #2      O1     3    2    6    1     108.738     -8.000      0.009     -0.056      0.300
 O1   C2 #2      C20    6    2    2    0     127.232      5.965     -0.003     -0.029      0.576
 C20  C2 #2      O1     2    2    6    0     127.232      5.965      0.006      0.011      0.118
 C3   C2 #2      C20    3    2    2    2     124.021     12.724      0.009      0.033      0.112
 C20  C2 #2      C3     2    2    3    2     124.021     12.724      0.006      0.032      0.155
 C2   C3 #3      C4     2    3    2    3     105.661     -6.901      0.009     -0.048      0.300
 C4   C3 #3      C2     2    3    2    3     105.661     -6.901      0.020     -0.106      0.300
 C2   C3 #3      O30    2    3    7    1     126.834      4.211      0.009      0.021      0.214
 O30  C3 #3      C2     7    3    2    1     126.834      4.211     -0.006     -0.054      0.794
 C4   C3 #3      O30    2    3    7    1     127.505      4.882      0.020      0.053      0.214
 O30  C3 #3      C4     7    3    2    1     127.505      4.882     -0.006     -0.063      0.794
 C3   C4 #4      C5     3    2    2    2     103.985     -7.312      0.020     -0.042      0.112
 C5   C4 #4      C3     2    2    3    2     103.985     -7.312      0.014     -0.038      0.155
 C3   C4 #4      C41    3    2   37    3     123.975      4.217      0.020      0.065      0.300
 C41  C4 #4      C3    37    2    3    3     123.975      4.217      0.014      0.043      0.300
 C5   C4 #4      C41    2    2   37    2     132.030     14.522      0.014      0.070      0.143
 C41  C4 #4      C5    37    2    2    2     132.030     14.522      0.014      0.086      0.172
 O1   C5 #5      C4     6    2    2    0     115.419     -5.848      0.028     -0.240      0.576
 C4   C5 #5      O1     2    2    6    0     115.419     -5.848      0.014     -0.023      0.118
 O1   C5 #5      C50    6    2    3    1     118.501      1.763      0.028      0.038      0.300
 C50  C5 #5      O1     3    2    6    1     118.501      1.763      0.008      0.011      0.300
 C4   C5 #5      C50    2    2    3    2     126.063     14.766      0.014      0.078      0.155
 C50  C5 #5      C4     3    2    2    2     126.063     14.766      0.008      0.035      0.112
 C2   C20 #6     C21    2    2   37    2     125.859      8.351      0.006      0.019      0.143
 C21  C20 #6     C2    37    2    2    2     125.859      8.351      0.020      0.072      0.172
 C2   C20 #6     H20    2    2    5    0     118.668     -2.336      0.006     -0.008      0.207
 H20  C20 #6     C2     5    2    2    0     118.668     -2.336      0.006     -0.006      0.157
 C21  C20 #6     H20   37    2    5    2     115.456     -1.967      0.020     -0.028      0.288
 H20  C20 #6     C21    5    2   37    2     115.456     -1.967      0.006     -0.005      0.153
 C20  C21 #7     C22    2   37   37    1     118.612     -1.083      0.020     -0.017      0.321
 C22  C21 #7     C20   37   37    2    1     118.612     -1.083      0.028     -0.018      0.235
 C20  C21 #7     C26    2   37   37    1     122.650      2.955      0.020      0.047      0.321
 C26  C21 #7     C20   37   37    2    1     122.650      2.955      0.027      0.047      0.235
 C22  C21 #7     C26   37   37   37    0     118.675     -1.302      0.028      0.037     -0.411
 C26  C21 #7     C22   37   37   37    0     118.675     -1.302      0.027      0.036     -0.411
 C21  C22 #8     C23   37   37   37    0     120.703      0.726      0.028     -0.021     -0.411
 C23  C22 #8     C21   37   37   37    0     120.703      0.726      0.023     -0.017     -0.411
 C21  C22 #8     H22   37   37    5    0     120.499     -0.072      0.028     -0.001      0.250
 H22  C22 #8     C21    5   37   37    0     120.499     -0.072      0.004      0.000      0.279
 C23  C22 #8     H22   37   37    5    0     118.797     -1.774      0.023     -0.026      0.250
 H22  C22 #8     C23    5   37   37    0     118.797     -1.774      0.004     -0.005      0.279
 C22  C23 #9     C24   37   37   37    0     120.034      0.057      0.023     -0.001     -0.411
 C24  C23 #9     C22   37   37   37    0     120.034      0.057      0.019     -0.001     -0.411
 C22  C23 #9     H23   37   37    5    0     119.942     -0.629      0.023     -0.009      0.250
 H23  C23 #9     C22    5   37   37    0     119.942     -0.629      0.003     -0.001      0.279
 C24  C23 #9     H23   37   37    5    0     120.024     -0.547      0.019     -0.006      0.250
 H23  C23 #9     C24    5   37   37    0     120.024     -0.547      0.003     -0.001      0.279
 C23  C24 #10    C25   37   37   37    0     119.841     -0.136      0.019      0.003     -0.411
 C25  C24 #10    C23   37   37   37    0     119.841     -0.136      0.019      0.003     -0.411
 C23  C24 #10    H24   37   37    5    0     120.086     -0.485      0.019     -0.006      0.250
 H24  C24 #10    C23    5   37   37    0     120.086     -0.485      0.003     -0.001      0.279
 C25  C24 #10    H24   37   37    5    0     120.073     -0.498      0.019     -0.006      0.250
 H24  C24 #10    C25    5   37   37    0     120.073     -0.498      0.003     -0.001      0.279
 C24  C25 #11    C26   37   37   37    0     120.129      0.152      0.019     -0.003     -0.411
 C26  C25 #11    C24   37   37   37    0     120.129      0.152      0.024     -0.004     -0.411
 C24  C25 #11    H25   37   37    5    0     120.003     -0.568      0.019     -0.007      0.250
 H25  C25 #11    C24    5   37   37    0     120.003     -0.568      0.003     -0.001      0.279
 C26  C25 #11    H25   37   37    5    0     119.867     -0.704      0.024     -0.010      0.250
 H25  C25 #11    C26    5   37   37    0     119.867     -0.704      0.003     -0.001      0.279
 C21  C26 #12    C25   37   37   37    0     120.603      0.626      0.027     -0.017     -0.411
 C25  C26 #12    C21   37   37   37    0     120.603      0.626      0.024     -0.015     -0.411
 C21  C26 #12    H26   37   37    5    0     120.887      0.316      0.027      0.005      0.250
 H26  C26 #12    C21    5   37   37    0     120.887      0.316      0.003      0.001      0.279
 C25  C26 #12    H26   37   37    5    0     118.508     -2.063      0.024     -0.031      0.250
 H26  C26 #12    C25    5   37   37    0     118.508     -2.063      0.003     -0.005      0.279
 C4   C41 #14    C42    2   37   37    1     120.050      0.355      0.014      0.004      0.321
 C42  C41 #14    C4    37   37    2    1     120.050      0.355      0.028      0.006      0.235
 C4   C41 #14    C46    2   37   37    1     121.386      1.691      0.014      0.019      0.321
 C46  C41 #14    C4    37   37    2    1     121.386      1.691      0.027      0.027      0.235
 C42  C41 #14    C46   37   37   37    0     118.529     -1.448      0.028      0.042     -0.411
 C46  C41 #14    C42   37   37   37    0     118.529     -1.448      0.027      0.041     -0.411
 C41  C42 #15    C43   37   37   37    0     120.763      0.786      0.028     -0.023     -0.411
 C43  C42 #15    C41   37   37   37    0     120.763      0.786      0.023     -0.019     -0.411
 C41  C42 #15    H42   37   37    5    0     120.629      0.058      0.028      0.001      0.250
 H42  C42 #15    C41    5   37   37    0     120.629      0.058      0.005      0.000      0.279
 C43  C42 #15    H42   37   37    5    0     118.606     -1.965      0.023     -0.029      0.250
 H42  C42 #15    C43    5   37   37    0     118.606     -1.965      0.005     -0.006      0.279
 C42  C43 #16    C44   37   37   37    0     120.058      0.081      0.023     -0.002     -0.411
 C44  C43 #16    C42   37   37   37    0     120.058      0.081      0.018     -0.002     -0.411
 C42  C43 #16    H43   37   37    5    0     119.891     -0.680      0.023     -0.010      0.250
 H43  C43 #16    C42    5   37   37    0     119.891     -0.680      0.003     -0.001      0.279
 C44  C43 #16    H43   37   37    5    0     120.051     -0.520      0.018     -0.006      0.250
 H43  C43 #16    C44    5   37   37    0     120.051     -0.520      0.003     -0.001      0.279
 C43  C44 #17    C45   37   37   37    0     119.827     -0.150      0.018      0.003     -0.411
 C45  C44 #17    C43   37   37   37    0     119.827     -0.150      0.019      0.003     -0.411
 C43  C44 #17    H44   37   37    5    0     120.084     -0.487      0.018     -0.006      0.250
 H44  C44 #17    C43    5   37   37    0     120.084     -0.487      0.003     -0.001      0.279
 C45  C44 #17    H44   37   37    5    0     120.089     -0.482      0.019     -0.006      0.250
 H44  C44 #17    C45    5   37   37    0     120.089     -0.482      0.003     -0.001      0.279
 C44  C45 #18    C46   37   37   37    0     120.118      0.141      0.019     -0.003     -0.411
 C46  C45 #18    C44   37   37   37    0     120.118      0.141      0.024     -0.003     -0.411
 C44  C45 #18    H45   37   37    5    0     119.995     -0.576      0.019     -0.007      0.250
 H45  C45 #18    C44    5   37   37    0     119.995     -0.576      0.003     -0.001      0.279
 C46  C45 #18    H45   37   37    5    0     119.886     -0.685      0.024     -0.010      0.250
 H45  C45 #18    C46    5   37   37    0     119.886     -0.685      0.003     -0.001      0.279
 C41  C46 #19    C45   37   37   37    0     120.696      0.719      0.027     -0.020     -0.411
 C45  C46 #19    C41   37   37   37    0     120.696      0.719      0.024     -0.018     -0.411
 C41  C46 #19    H46   37   37    5    0     120.858      0.287      0.027      0.005      0.250
 H46  C46 #19    C41    5   37   37    0     120.858      0.287      0.004      0.001      0.279
 C45  C46 #19    H46   37   37    5    0     118.446     -2.125      0.024     -0.031      0.250
 H46  C46 #19    C45    5   37   37    0     118.446     -2.125      0.004     -0.005      0.279
 C5   C50 #20    O51    2    3    7    1     127.974      5.351      0.008      0.024      0.214
 O51  C50 #20    C5     7    3    2    1     127.974      5.351     -0.006     -0.066      0.794
 C5   C50 #20    O52    2    3    6    1     111.377      4.867      0.008      0.044      0.429
 O52  C50 #20    C5     6    3    2    1     111.377      4.867     -0.009     -0.051      0.473
 O51  C50 #20    O52    7    3    6    0     120.648     -3.777     -0.006      0.034      0.578
 O52  C50 #20    O51    6    3    7    0     120.648     -3.777     -0.009      0.041      0.494
 C50  O52 #22    H52    3    6   24    0     104.132     -7.816     -0.009      0.037      0.215
 H52  O52 #22    C50   24    6    3    0     104.132     -7.816     -0.001      0.001      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2448


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   C3   C20 #6         6  2  3  2         0.873       0.000      0.020
 O1   C2   C20  C3 #3          6  2  2  3        -1.038       0.000      0.020
 C3   C2   C20  O1 #1          3  2  2  6         0.997       0.000      0.020
 C2   C3   C4   O30 #13        2  3  2  7         0.196       0.000      0.130
 C2   C3   O30  C4 #4          2  3  7  2        -0.236       0.000      0.130
 C4   C3   O30  C2 #2          2  3  7  2         0.238       0.000      0.130
 C3   C4   C5   C41 #14        3  2  2 37         0.834       0.000      0.020
 C3   C4   C41  C5 #5          3  2 37  2        -0.976       0.000      0.020
 C5   C4   C41  C3 #3          2  2 37  3         1.090       0.001      0.020
 O1   C5   C4   C50 #20        6  2  2  3        -1.240       0.001      0.020
 O1   C5   C50  C4 #4          6  2  3  2         1.274       0.001      0.020
 C4   C5   C50  O1 #1          2  2  3  6        -1.385       0.001      0.020
 C2   C20  C21  H20 #28        2  2 37  5        -1.406       0.001      0.017
 C2   C20  H20  C21 #7         2  2  5 37         1.299       0.001      0.017
 C21  C20  H20  C2 #2         37  2  5  2        -1.262       0.001      0.017
 C20  C21  C22  C26 #12        2 37 37 37        -2.472       0.004      0.031
 C20  C21  C26  C22 #8         2 37 37 37         2.577       0.005      0.031
 C22  C21  C26  C20 #6        37 37 37  2        -2.473       0.004      0.031
 C21  C22  C23  H22 #29       37 37 37  5        -0.407       0.000      0.015
 C21  C22  H22  C23 #9        37 37  5 37         0.406       0.000      0.015
 C23  C22  H22  C21 #7        37 37  5 37        -0.399       0.000      0.015
 C22  C23  C24  H23 #24       37 37 37  5         0.085       0.000      0.015
 C22  C23  H23  C24 #10       37 37  5 37        -0.085       0.000      0.015
 C24  C23  H23  C22 #8        37 37  5 37         0.085       0.000      0.015
 C23  C24  C25  H24 #32       37 37 37  5         0.268       0.000      0.015
 C23  C24  H24  C25 #11       37 37  5 37        -0.269       0.000      0.015
 C25  C24  H24  C23 #9        37 37  5 37         0.269       0.000      0.015
 C24  C25  C26  H25 #25       37 37 37  5         0.240       0.000      0.015
 C24  C25  H25  C26 #12       37 37  5 37        -0.239       0.000      0.015
 C26  C25  H25  C24 #10       37 37  5 37         0.239       0.000      0.015
 C21  C26  C25  H26 #27       37 37 37  5        -0.416       0.000      0.015
 C21  C26  H26  C25 #11       37 37  5 37         0.417       0.000      0.015
 C25  C26  H26  C21 #7        37 37  5 37        -0.407       0.000      0.015
 C4   C41  C42  C46 #19        2 37 37 37         1.859       0.002      0.031
 C4   C41  C46  C42 #15        2 37 37 37        -1.885       0.002      0.031
 C42  C41  C46  C4 #4         37 37 37  2         1.832       0.002      0.031
 C41  C42  C43  H42 #26       37 37 37  5        -0.360       0.000      0.015
 C41  C42  H42  C43 #16       37 37  5 37         0.359       0.000      0.015
 C43  C42  H42  C41 #14       37 37  5 37        -0.352       0.000      0.015
 C42  C43  C44  H43 #34       37 37 37  5        -0.250       0.000      0.015
 C42  C43  H43  C44 #17       37 37  5 37         0.250       0.000      0.015
 C44  C43  H43  C42 #15       37 37  5 37        -0.250       0.000      0.015
 C43  C44  C45  H44 #31       37 37 37  5        -0.219       0.000      0.015
 C43  C44  H44  C45 #18       37 37  5 37         0.219       0.000      0.015
 C45  C44  H44  C43 #16       37 37  5 37        -0.220       0.000      0.015
 C44  C45  C46  H45 #33       37 37 37  5         0.000       0.000      0.015
 C44  C45  H45  C46 #19       37 37  5 37         0.000       0.000      0.015
 C46  C45  H45  C44 #17       37 37  5 37         0.000       0.000      0.015
 C41  C46  C45  H46 #30       37 37 37  5        -0.152       0.000      0.015
 C41  C46  H46  C45 #18       37 37  5 37         0.152       0.000      0.015
 C45  C46  H46  C41 #14       37 37  5 37        -0.148       0.000      0.015
 C5   C50  O51  O52 #22        2  3  7  6         0.000       0.000      0.127
 C5   C50  O52  O51 #21        2  3  6  7         0.000       0.000      0.127
 O51  C50  O52  C5 #5          7  3  6  2         0.000       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0277


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #2      C3 #3      C4        6   2   3   2     1       0.881     0.001   0.000   2.500   0.000
 O1   C2 #2      C3 #3      O30       6   2   3   7     1    -178.874     0.001   0.000   2.500   0.000
 O1   C2 #2      C20 #6     C21       6   2   2  37     0      -0.214     0.000   0.000  12.000   0.000
 O1   C2 #2      C20 #6     H20       6   2   2   5     0     178.183     0.012   0.000  12.000   0.000
 O1   C5 #5      C4 #4      C3        6   2   2   3     0       1.136     0.005   0.000  12.000   0.000
 O1   C5 #5      C4 #4      C41       6   2   2  37     0    -179.987     0.000   0.000  12.000   0.000
 O1   C5 #5      C50 #20    O51       6   2   3   7     1    -173.075     0.036   0.000   2.500   0.000
 O1   C5 #5      C50 #20    O52       6   2   3   6     1       6.908     0.036   0.000   2.500   0.000
 C2   O1 #1      C5 #5      C4        2   6   2   2     0      -0.609     0.000   0.000   3.100   0.000
 C2   O1 #1      C5 #5      C50       2   6   2   3     2     177.980     0.004   0.000   3.600   0.000
 C2   C3 #3      C4 #4      C5        2   3   2   2     1      -1.175     0.001   0.000   2.500   0.000
 C2   C3 #3      C4 #4      C41       2   3   2  37     1     179.831     0.000   0.000   2.500   0.000
 C2   C20 #6     C21 #7     C22       2   2  37  37     1     143.238     0.845   0.000   1.542   0.434
 C2   C20 #6     C21 #7     C26       2   2  37  37     1     -39.699     0.741   0.000   1.542   0.434
 C3   C2 #2      O1 #1      C5        3   2   6   2     2      -0.233     0.000   0.000   3.600   0.000
 C3   C2 #2      C20 #6     C21       3   2   2  37     0    -178.961     0.004   0.000  12.000   0.000
 C3   C2 #2      C20 #6     H20       3   2   2   5     0      -0.564     0.001   0.000  12.000   0.000
 C3   C4 #4      C5 #5      C50       3   2   2   3     0    -177.330     0.026   0.000  12.000   0.000
 C3   C4 #4      C41 #14    C42       3   2  37  37     1      48.843     1.134   0.000   2.000   0.000
 C3   C4 #4      C41 #14    C46       3   2  37  37     1    -128.979     1.209   0.000   2.000   0.000
 C4   C3 #3      C2 #2      C20       2   3   2   2     1     179.827     0.000   0.000   2.500   0.000
 C4   C5 #5      C50 #20    O51       2   2   3   7     1       5.349     0.378   0.362   1.978   0.000
 C4   C5 #5      C50 #20    O52       2   2   3   6     1    -174.669     0.012  -0.143   1.466   0.000
 C4   C41 #14    C42 #15    C43       2  37  37  37     0    -178.892     0.003   0.000   7.000   0.000
 C4   C41 #14    C42 #15    H42       2  37  37   5     0       0.690     0.001   0.000   7.000   0.000
 C4   C41 #14    C46 #19    C45       2  37  37  37     0     178.977     0.002   0.000   7.000   0.000
 C4   C41 #14    C46 #19    H46       2  37  37   5     0      -1.200     0.003   0.000   7.000   0.000
 C5   O1 #1      C2 #2      C20       2   6   2   2     0    -179.137     0.001   0.000   3.100   0.000
 C5   C4 #4      C3 #3      O30       2   2   3   7     1     178.578     0.001   0.362   1.978   0.000
 C5   C4 #4      C41 #14    C42       2   2  37  37     1    -129.843     1.315   0.000   1.542   0.434
 C5   C4 #4      C41 #14    C46       2   2  37  37     1      52.335     0.984   0.000   1.542   0.434
 C5   C50 #20    O52 #22    H52       2   3   6  24     2    -178.993     0.002   0.256   4.519   0.258
 C20  C2 #2      C3 #3      O30       2   2   3   7     1       0.072     0.362   0.362   1.978   0.000
 C20  C21 #7     C22 #8     C23       2  37  37  37     0     178.560     0.004   0.000   7.000   0.000
 C20  C21 #7     C22 #8     H22       2  37  37   5     0      -1.912     0.008   0.000   7.000   0.000
 C20  C21 #7     C26 #12    C25       2  37  37  37     0    -178.445     0.005   0.000   7.000   0.000
 C20  C21 #7     C26 #12    H26       2  37  37   5     0       1.071     0.002   0.000   7.000   0.000
 C21  C22 #8     C23 #9     C24      37  37  37  37     0      -0.568     0.001   0.000   7.000   0.000
 C21  C22 #8     C23 #9     H23      37  37  37   5     0     179.530     0.000   0.000   7.000   0.000
 C21  C26 #12    C25 #11    C24      37  37  37  37     0       0.580     0.001   0.000   7.000   0.000
 C21  C26 #12    C25 #11    H25      37  37  37   5     0    -179.696     0.000   0.000   7.000   0.000
 C22  C21 #7     C20 #6     H20      37  37   2   5     1     -35.205     0.304   0.000   1.308  -0.357
 C22  C21 #7     C26 #12    C25      37  37  37  37     0      -1.383     0.004   0.000   7.000   0.000
 C22  C21 #7     C26 #12    H26      37  37  37   5     0     178.133     0.007   0.000   7.000   0.000
 C22  C23 #9     C24 #10    C25      37  37  37  37     0      -0.261     0.000   0.000   7.000   0.000
 C22  C23 #9     C24 #10    H24      37  37  37   5     0    -179.951     0.000   0.000   7.000   0.000
 C23  C22 #8     C21 #7     C26      37  37  37  37     0       1.378     0.004   0.000   7.000   0.000
 C23  C24 #10    C25 #11    C26      37  37  37  37     0       0.255     0.000   0.000   7.000   0.000
 C23  C24 #10    C25 #11    H25      37  37  37   5     0    -179.468     0.001   0.000   7.000   0.000
 C24  C23 #9     C22 #8     H22      37  37  37   5     0     179.895     0.000   0.000   7.000   0.000
 C24  C25 #11    C26 #12    H26      37  37  37   5     0    -178.946     0.002   0.000   7.000   0.000
 C25  C24 #10    C23 #9     H23      37  37  37   5     0     179.640     0.000   0.000   7.000   0.000
 C26  C21 #7     C20 #6     H20      37  37   2   5     1     141.859     0.247   0.000   1.308  -0.357
 C26  C21 #7     C22 #8     H22      37  37  37   5     0    -179.094     0.002   0.000   7.000   0.000
 C26  C25 #11    C24 #10    H24      37  37  37   5     0     179.945     0.000   0.000   7.000   0.000
 O30  C3 #3      C4 #4      C41       7   3   2  37     1      -0.416     0.000   0.000   2.500   0.000
 C41  C4 #4      C5 #5      C50      37   2   2   3     0       1.547     0.009   0.000  12.000   0.000
 C41  C42 #15    C43 #16    C44      37  37  37  37     0       0.315     0.000   0.000   7.000   0.000
 C41  C42 #15    C43 #16    H43      37  37  37   5     0    -179.974     0.000   0.000   7.000   0.000
 C41  C46 #19    C45 #18    C44      37  37  37  37     0      -0.545     0.001   0.000   7.000   0.000
 C41  C46 #19    C45 #18    H45      37  37  37   5     0     179.442     0.001   0.000   7.000   0.000
 C42  C41 #14    C46 #19    C45      37  37  37  37     0       1.122     0.003   0.000   7.000   0.000
 C42  C41 #14    C46 #19    H46      37  37  37   5     0    -179.054     0.002   0.000   7.000   0.000
 C42  C43 #16    C44 #17    C45      37  37  37  37     0       0.286     0.000   0.000   7.000   0.000
 C42  C43 #16    C44 #17    H44      37  37  37   5     0    -179.967     0.000   0.000   7.000   0.000
 C43  C42 #15    C41 #14    C46      37  37  37  37     0      -1.008     0.002   0.000   7.000   0.000
 C43  C44 #17    C45 #18    C46      37  37  37  37     0      -0.172     0.000   0.000   7.000   0.000
 C43  C44 #17    C45 #18    H45      37  37  37   5     0     179.841     0.000   0.000   7.000   0.000
 C44  C43 #16    C42 #15    H42      37  37  37   5     0    -179.276     0.001   0.000   7.000   0.000
 C44  C45 #18    C46 #19    H46      37  37  37   5     0     179.628     0.000   0.000   7.000   0.000
 C45  C44 #17    C43 #16    H43      37  37  37   5     0    -179.425     0.001   0.000   7.000   0.000
 C46  C41 #14    C42 #15    H42      37  37  37   5     0     178.573     0.004   0.000   7.000   0.000
 C46  C45 #18    C44 #17    H44      37  37  37   5     0    -179.919     0.000   0.000   7.000   0.000
 O51  C50 #20    O52 #22    H52       7   3   6  24     0       0.990     1.606   1.662   6.152  -0.058
 H23  C23 #9     C22 #8     H22       5  37  37   5     0      -0.006     0.000   0.000   7.000   0.000
 H23  C23 #9     C24 #10    H24       5  37  37   5     0      -0.050     0.000   0.000   7.000   0.000
 H25  C25 #11    C24 #10    H24       5  37  37   5     0       0.222     0.000   0.000   7.000   0.000
 H25  C25 #11    C26 #12    H26       5  37  37   5     0       0.777     0.001   0.000   7.000   0.000
 H42  C42 #15    C43 #16    H43       5  37  37   5     0       0.436     0.000   0.000   7.000   0.000
 H46  C46 #19    C45 #18    H45       5  37  37   5     0      -0.385     0.000   0.000   7.000   0.000
 H44  C44 #17    C43 #16    H43       5  37  37   5     0       0.322     0.000   0.000   7.000   0.000
 H44  C44 #17    C45 #18    H45       5  37  37   5     0       0.094     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.3450


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.151    34.789    72.209   -37.420   -18.503     8.865

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C20 #6     C4 #4       3.657    0.037    0.367   -0.330    0.168  4.193  0.068 
 C20 #6     C5 #5       3.525    0.144    0.563   -0.419   -1.132  4.193  0.068 
 C21 #7     O1 #1       3.030    0.681    1.364   -0.683   -0.352  3.936  0.063 
 C21 #7     C3 #3       3.872   -0.057    0.136   -0.193    0.976  4.095  0.067 
 C21 #7     C4 #4       4.847   -0.042    0.010   -0.052   -0.027  4.193  0.068 
 C21 #7     C5 #5       4.378   -0.063    0.039   -0.102    0.194  4.193  0.068 
 C22 #8     O1 #1       4.284   -0.051    0.021   -0.072    1.763  3.936  0.063 
 C22 #8     C2 #2       3.659    0.036    0.365   -0.329   -0.918  4.193  0.068 
 C23 #9     C20 #6      3.761   -0.013    0.263   -0.275    1.749  4.193  0.068 
 C24 #10    C20 #6      4.278   -0.067    0.052   -0.119    2.053  4.193  0.068 
 C24 #10    C21 #7      2.810    3.756    5.545   -1.789   -0.371  4.193  0.068 
 C25 #11    O1 #1       4.361   -0.047    0.017   -0.064    1.732  3.936  0.063 
 C25 #11    C2 #2       4.475   -0.059    0.029   -0.089   -1.003  4.193  0.068 
 C25 #11    C20 #6      3.793   -0.024    0.237   -0.261    1.734  4.193  0.068 
 C25 #11    C22 #8      2.785    4.094    5.987   -1.893    1.976  4.193  0.068 
 C26 #12    O1 #1       3.099    0.484    1.075   -0.591    2.426  3.936  0.063 
 C26 #12    C2 #2       3.107    1.234    2.177   -0.943   -1.078  4.193  0.068 
 C26 #12    C3 #3       4.554   -0.050    0.017   -0.067   -5.855  4.095  0.067 
 C26 #12    C5 #5       4.473   -0.059    0.029   -0.089   -1.003  4.193  0.068 
 C26 #12    C23 #9      2.788    4.061    5.943   -1.883    1.975  4.193  0.068 
 O30 #13    O1 #1       3.486   -0.076    0.088   -0.164    6.158  3.526  0.076 
 O30 #13    C5 #5       3.417    0.032    0.327   -0.295   -3.730  3.916  0.061 
 O30 #13    C20 #6      2.959    0.860    1.608   -0.748    8.418  3.916  0.061 
 O30 #13    C21 #7      4.427   -0.042    0.012   -0.054   -1.201  3.916  0.061 
 C41 #14    O1 #1       3.755   -0.057    0.114   -0.170   -0.285  3.936  0.063 
 C41 #14    C2 #2       3.776   -0.018    0.250   -0.268    0.168  4.193  0.068 
 C41 #14    O30 #13     3.056    0.541    1.149   -0.608   -1.298  3.916  0.061 
 C42 #15    C2 #2       4.494   -0.058    0.028   -0.086   -0.999  4.193  0.068 
 C42 #15    C3 #3       3.163    0.694    1.408   -0.714   -6.293  4.095  0.067 
 C42 #15    C5 #5       3.665    0.032    0.358   -0.326   -0.916  4.193  0.068 
 C42 #15    O30 #13     3.187    0.264    0.728   -0.464    8.770  3.916  0.061 
 C43 #16    C3 #3       4.505   -0.052    0.019   -0.072   -5.918  4.095  0.067 
 C43 #16    C4 #4       3.769   -0.015    0.256   -0.272    0.137  4.193  0.068 
 C43 #16    O30 #13     4.394   -0.044    0.014   -0.057    6.389  3.916  0.061 
 C44 #17    C4 #4       4.274   -0.067    0.053   -0.120    0.161  4.193  0.068 
 C44 #17    C41 #14     2.812    3.732    5.513   -1.782   -0.371  4.193  0.068 
 C45 #18    C4 #4       3.779   -0.019    0.248   -0.267    0.137  4.193  0.068 
 C45 #18    C5 #5       4.600   -0.054    0.020   -0.074   -0.976  4.193  0.068 
 C45 #18    C42 #15     2.785    4.098    5.992   -1.894    1.977  4.193  0.068 
 C46 #19    C2 #2       4.772   -0.045    0.013   -0.058   -0.941  4.193  0.068 
 C46 #19    C3 #3       3.736   -0.033    0.211   -0.243   -5.340  4.095  0.067 
 C46 #19    C5 #5       3.247    0.677    1.389   -0.712   -1.032  4.193  0.068 
 C46 #19    O30 #13     4.206   -0.052    0.024   -0.076    6.670  3.916  0.061 
 C46 #19    C43 #16     2.786    4.076    5.963   -1.887    1.976  4.193  0.068 
 C50 #20    C2 #2       3.607    0.016    0.322   -0.306    4.377  4.095  0.067 
 C50 #20    C3 #3       3.686   -0.045    0.180   -0.225   25.457  3.984  0.068 
 C50 #20    C41 #14     3.197    0.591    1.258   -0.667    1.537  4.095  0.067 
 C50 #20    C42 #15     4.338   -0.060    0.032   -0.092   -8.009  4.095  0.067 
 C50 #20    C45 #18     4.639   -0.046    0.013   -0.059   -7.495  4.095  0.067 
 C50 #20    C46 #19     3.417    0.171    0.605   -0.434  -10.137  4.095  0.067 
 O51 #21    O1 #1       3.626   -0.074    0.053   -0.127    5.924  3.526  0.076 
 O51 #21    C4 #4       3.021    0.641    1.294   -0.654    0.647  3.916  0.061 
 O51 #21    C41 #14     3.137    0.354    0.868   -0.514   -1.687  3.916  0.061 
 O51 #21    C42 #15     4.186   -0.053    0.026   -0.079    6.703  3.916  0.061 
 O51 #21    C45 #18     4.000   -0.060    0.046   -0.106    7.011  3.916  0.061 
 O51 #21    C46 #19     3.027    0.624    1.271   -0.646    9.228  3.916  0.061 
 O52 #22    O1 #1       2.640    1.364    2.416   -1.052    9.231  3.558  0.076 
 O52 #22    C2 #2       3.990   -0.062    0.053   -0.115   -4.868  3.936  0.063 
 O52 #22    C4 #4       3.618   -0.037    0.180   -0.217    0.618  3.936  0.063 
 O52 #22    C41 #14     4.500   -0.041    0.011   -0.052   -1.347  3.936  0.063 
 H52 #23    C5 #5       3.149   -0.021    0.083   -0.104    3.546  3.403  0.031 
 H52 #23    O51 #21     2.207   -0.006    0.067   -0.074  -31.445  2.443  0.019 
 H23 #24    C21 #7      3.415   -0.006    0.091   -0.097    0.306  3.793  0.025 
 H23 #24    C25 #11     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H23 #24    C26 #12     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H25 #25    C21 #7      3.413   -0.006    0.092   -0.098    0.306  3.793  0.025 
 H25 #25    C22 #8      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H25 #25    C23 #9      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H42 #26    C3 #3       2.963    0.115    0.321   -0.206    8.948  3.633  0.027 
 H42 #26    C4 #4       2.709    0.694    1.126   -0.432   -0.190  3.793  0.025 
 H42 #26    C5 #5       3.854   -0.024    0.020   -0.044    1.162  3.793  0.025 
 H42 #26    O30 #13     2.813    0.042    0.239   -0.196   -9.917  3.280  0.036 
 H42 #26    C44 #17     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H42 #26    C45 #18     3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H42 #26    C46 #19     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H26 #27    O1 #1       2.630    0.253    0.576   -0.323   -2.851  3.325  0.035 
 H26 #27    C2 #2       2.927    0.258    0.522   -0.264    1.524  3.793  0.025 
 H26 #27    C5 #5       3.878   -0.024    0.018   -0.042    1.155  3.793  0.025 
 H26 #27    C20 #6      2.768    0.540    0.917   -0.377   -2.365  3.793  0.025 
 H26 #27    C22 #8      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H26 #27    C23 #9      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H26 #27    C24 #10     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H26 #27    H25 #25     2.458    0.067    0.214   -0.148    2.234  2.970  0.022 
 H20 #28    O1 #1       3.380   -0.035    0.029   -0.063   -1.671  3.325  0.035 
 H20 #28    C3 #3       2.702    0.477    0.851   -0.373    7.347  3.633  0.027 
 H20 #28    C22 #8      2.703    0.713    1.152   -0.439   -2.035  3.793  0.025 
 H20 #28    C26 #12     3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H20 #28    O30 #13     2.693    0.132    0.393   -0.261  -10.351  3.280  0.036 
 H22 #29    C2 #2       3.897   -0.024    0.017   -0.041    1.150  3.793  0.025 
 H22 #29    C20 #6      2.681    0.782    1.245   -0.462   -2.441  3.793  0.025 
 H22 #29    C24 #10     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H22 #29    C25 #11     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H22 #29    C26 #12     3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H22 #29    H23 #24     2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H22 #29    H20 #28     2.532    0.031    0.152   -0.122    2.894  2.970  0.022 
 H46 #30    C4 #4       2.739    0.611    1.014   -0.403   -0.188  3.793  0.025 
 H46 #30    C5 #5       3.113    0.091    0.268   -0.178    1.435  3.793  0.025 
 H46 #30    C42 #15     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H46 #30    C43 #16     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H46 #30    C44 #17     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H46 #30    C50 #20     3.072    0.050    0.214   -0.163   11.258  3.633  0.027 
 H46 #30    O51 #21     2.749    0.083    0.311   -0.228  -10.144  3.280  0.036 
 H44 #31    C41 #14     3.899   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H44 #31    C42 #15     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H44 #31    C46 #19     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H24 #32    C21 #7      3.897   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H24 #32    C22 #8      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H24 #32    C26 #12     3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H24 #32    H23 #24     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H24 #32    H25 #25     2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H45 #33    C41 #14     3.415   -0.006    0.091   -0.098    0.306  3.793  0.025 
 H45 #33    C42 #15     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H45 #33    C43 #16     3.395   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H45 #33    H46 #30     2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H45 #33    H44 #31     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H43 #34    C41 #14     3.416   -0.007    0.091   -0.097    0.306  3.793  0.025 
 H43 #34    C45 #18     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H43 #34    C46 #19     3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H43 #34    H42 #26     2.460    0.065    0.212   -0.147    2.232  2.970  0.022 
 H43 #34    H44 #31     2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIWCOB
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        57    N1 #2        56    N2 #3         8    N3 #4        56
 N4 #5         8    N5 #6        56    N6 #7         8    H2 #8        36
 H3 #9        23    H4 #10       23    H5 #11       36    H6 #12       23
 H7 #13       23    H8 #14       36    H9 #15       23    H10 #16      23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CGD+   N1 #2       NGD+   N2 #3       NR     N3 #4       NGD+
 N4 #5       NR     N5 #6       NGD+   N6 #7       NR     H2 #8       HGD+
 H3 #9       HNR    H4 #10      HNR    H5 #11      HGD+   H6 #12      HNR 
 H7 #13      HNR    H8 #14      HGD+   H9 #15      HNR    H10 #16     HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      1.200    N1 #2     -0.702    N2 #3     -0.535    N3 #4     -0.702
 N4 #5     -0.535    N5 #6     -0.702    N6 #7     -0.535    H2 #8      0.450
 H3 #9      0.360    H4 #10     0.360    H5 #11     0.450    H6 #12     0.360
 H7 #13     0.360    H8 #14     0.450    H9 #15     0.360    H10 #16    0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.333    N2 #3      0.000    N3 #4      0.333
 N4 #5      0.000    N5 #6      0.333    N6 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 H7 #13     0.000    H8 #14     0.000    H9 #15     0.000    H10 #16    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    179.17218
 
 Bond Stretching          0.78396
 Angle Bending           13.01923
 Out-of-Plane Bending     0.70830
 Stretch-Bend             1.57783
 Bond Torsion
     Rotatable Bonds     17.60688
     Ring Bonds           0.00000
     Total Torsion       17.60688
 Nonbonded
     vdW Repulsion       13.70450
     vdW Attraction      -7.95246
     Net vdW              5.75204
 Electrostatic          139.72393
 
     RMS gradient =  2.98E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2         57   56     0      1.377    1.383   -0.006     0.009     4.137
 C1 #1      N3 #4         57   56     0      1.377    1.383   -0.006     0.010     4.137
 C1 #1      N5 #6         57   56     0      1.377    1.383   -0.006     0.009     4.137
 N1 #2      N2 #3         56    8     0      1.400    1.373    0.027     0.192     3.995
 N1 #2      H2 #8         56   36     0      1.019    1.017    0.002     0.003     6.490
 N2 #3      H3 #9          8   23     0      1.027    1.019    0.008     0.027     6.490
 N2 #3      H4 #10         8   23     0      1.027    1.019    0.008     0.030     6.490
 N3 #4      N4 #5         56    8     0      1.400    1.373    0.027     0.193     3.995
 N3 #4      H5 #11        56   36     0      1.020    1.017    0.003     0.003     6.490
 N4 #5      H6 #12         8   23     0      1.027    1.019    0.008     0.030     6.490
 N4 #5      H7 #13         8   23     0      1.027    1.019    0.008     0.026     6.490
 N5 #6      N6 #7         56    8     0      1.400    1.373    0.027     0.192     3.995
 N5 #6      H8 #14        56   36     0      1.019    1.017    0.002     0.003     6.490
 N6 #7      H9 #15         8   23     0      1.027    1.019    0.008     0.030     6.490
 N6 #7      H10 #16        8   23     0      1.027    1.019    0.008     0.027     6.490

      TOTAL BOND STRAIN ENERGY =     0.7840


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N3    56   57   56    0     119.998    120.010     -0.012      0.000      1.342
 N1   C1 #1      N5    56   57   56    0     119.996    120.010     -0.014      0.000      1.342
 N3   C1 #1      N5    56   57   56    0     119.998    120.010     -0.012      0.000      1.342
 C1   N1 #2      N2    57   56    8    0     120.074    110.357      9.717      2.485      1.288
 C1   N1 #2      H2    57   56   36    0     119.116    120.649     -1.533      0.034      0.646
 N2   N1 #2      H2     8   56   36    0     119.015    111.009      8.006      1.041      0.785
 N1   N2 #3      H3    56    8   23    0     109.692    105.092      4.600      0.393      0.876
 N1   N2 #3      H4    56    8   23    0     109.575    105.092      4.483      0.374      0.876
 H3   N2 #3      H4    23    8   23    0     106.945    105.998      0.947      0.012      0.595
 C1   N3 #4      N4    57   56    8    0     120.078    110.357      9.721      2.487      1.288
 C1   N3 #4      H5    57   56   36    0     119.120    120.649     -1.529      0.033      0.646
 N4   N3 #4      H5     8   56   36    0     119.008    111.009      7.999      1.040      0.785
 N3   N4 #5      H6    56    8   23    0     109.577    105.092      4.485      0.374      0.876
 N3   N4 #5      H7    56    8   23    0     109.692    105.092      4.600      0.393      0.876
 H6   N4 #5      H7    23    8   23    0     106.947    105.998      0.949      0.012      0.595
 C1   N5 #6      N6    57   56    8    0     120.078    110.357      9.721      2.487      1.288
 C1   N5 #6      H8    57   56   36    0     119.115    120.649     -1.534      0.034      0.646
 N6   N5 #6      H8     8   56   36    0     119.012    111.009      8.003      1.041      0.785
 N5   N6 #7      H9    56    8   23    0     109.579    105.092      4.487      0.375      0.876
 N5   N6 #7      H10   56    8   23    0     109.693    105.092      4.601      0.393      0.876
 H9   N6 #7      H10   23    8   23    0     106.945    105.998      0.947      0.012      0.595

     TOTAL ANGLE STRAIN ENERGY =    13.0192


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N3    56   57   56    0     119.998     -0.012     -0.006      0.000      0.431
 N3   C1 #1      N1    56   57   56    0     119.998     -0.012     -0.006      0.000      0.431
 N1   C1 #1      N5    56   57   56    0     119.996     -0.014     -0.006      0.000      0.431
 N5   C1 #1      N1    56   57   56    0     119.996     -0.014     -0.006      0.000      0.431
 N3   C1 #1      N5    56   57   56    0     119.998     -0.012     -0.006      0.000      0.431
 N5   C1 #1      N3    56   57   56    0     119.998     -0.012     -0.006      0.000      0.431
 C1   N1 #2      N2    57   56    8    0     120.074      9.717     -0.006     -0.041      0.300
 N2   N1 #2      C1     8   56   57    0     120.074      9.717      0.027      0.194      0.300
 C1   N1 #2      H2    57   56   36    0     119.116     -1.533     -0.006      0.001      0.068
 H2   N1 #2      C1    36   56   57    0     119.116     -1.533      0.002     -0.001      0.108
 N2   N1 #2      H2     8   56   36    0     119.015      8.006      0.027      0.160      0.300
 H2   N1 #2      N2    36   56    8    0     119.015      8.006      0.002      0.005      0.100
 N1   N2 #3      H3    56    8   23    0     109.692      4.600      0.027      0.092      0.300
 H3   N2 #3      N1    23    8   56    0     109.692      4.600      0.008      0.009      0.100
 N1   N2 #3      H4    56    8   23    0     109.575      4.483      0.027      0.090      0.300
 H4   N2 #3      N1    23    8   56    0     109.575      4.483      0.008      0.009      0.100
 H3   N2 #3      H4    23    8   23    0     106.945      0.947      0.008      0.003      0.190
 H4   N2 #3      H3    23    8   23    0     106.945      0.947      0.008      0.004      0.190
 C1   N3 #4      N4    57   56    8    0     120.078      9.721     -0.006     -0.042      0.300
 N4   N3 #4      C1     8   56   57    0     120.078      9.721      0.027      0.195      0.300
 C1   N3 #4      H5    57   56   36    0     119.120     -1.529     -0.006      0.001      0.068
 H5   N3 #4      C1    36   56   57    0     119.120     -1.529      0.003     -0.001      0.108
 N4   N3 #4      H5     8   56   36    0     119.008      7.999      0.027      0.160      0.300
 H5   N3 #4      N4    36   56    8    0     119.008      7.999      0.003      0.005      0.100
 N3   N4 #5      H6    56    8   23    0     109.577      4.485      0.027      0.090      0.300
 H6   N4 #5      N3    23    8   56    0     109.577      4.485      0.008      0.009      0.100
 N3   N4 #5      H7    56    8   23    0     109.692      4.600      0.027      0.092      0.300
 H7   N4 #5      N3    23    8   56    0     109.692      4.600      0.008      0.009      0.100
 H6   N4 #5      H7    23    8   23    0     106.947      0.949      0.008      0.004      0.190
 H7   N4 #5      H6    23    8   23    0     106.947      0.949      0.008      0.003      0.190
 C1   N5 #6      N6    57   56    8    0     120.078      9.721     -0.006     -0.041      0.300
 N6   N5 #6      C1     8   56   57    0     120.078      9.721      0.027      0.194      0.300
 C1   N5 #6      H8    57   56   36    0     119.115     -1.534     -0.006      0.001      0.068
 H8   N5 #6      C1    36   56   57    0     119.115     -1.534      0.002     -0.001      0.108
 N6   N5 #6      H8     8   56   36    0     119.012      8.003      0.027      0.160      0.300
 H8   N5 #6      N6    36   56    8    0     119.012      8.003      0.002      0.005      0.100
 N5   N6 #7      H9    56    8   23    0     109.579      4.487      0.027      0.090      0.300
 H9   N6 #7      N5    23    8   56    0     109.579      4.487      0.008      0.009      0.100
 N5   N6 #7      H10   56    8   23    0     109.693      4.601      0.027      0.092      0.300
 H10  N6 #7      N5    23    8   56    0     109.693      4.601      0.008      0.009      0.100
 H9   N6 #7      H10   23    8   23    0     106.945      0.947      0.008      0.004      0.190
 H10  N6 #7      H9    23    8   23    0     106.945      0.947      0.008      0.003      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5778


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N3   N5 #6         56 57 56 56        -0.859       0.003      0.158
 N1   C1   N5   N3 #4         56 57 56 56         0.859       0.003      0.158
 N3   C1   N5   N1 #2         56 57 56 56        -0.859       0.003      0.158
 C1   N1   N2   H2 #8         57 56  8 36        13.416       0.079      0.020
 C1   N1   H2   N2 #3         57 56 36  8       -13.287       0.077      0.020
 N2   N1   H2   C1 #1          8 56 36 57        13.274       0.077      0.020
 N1   N2   H3   H4 #10        56  8 23 23       -56.995       0.000      0.000
 N1   N2   H4   H3 #9         56  8 23 23        56.931       0.000      0.000
 H3   N2   H4   N1 #2         23  8 23 56       -55.631       0.000      0.000
 C1   N3   N4   H5 #11        57 56  8 36        13.414       0.079      0.020
 C1   N3   H5   N4 #5         57 56 36  8       -13.285       0.077      0.020
 N4   N3   H5   C1 #1          8 56 36 57        13.270       0.077      0.020
 N3   N4   H6   H7 #13        56  8 23 23        56.928       0.000      0.000
 N3   N4   H7   H6 #12        56  8 23 23       -56.991       0.000      0.000
 H6   N4   H7   N3 #4         23  8 23 56        55.628       0.000      0.000
 C1   N5   N6   H8 #14        57 56  8 36        13.417       0.079      0.020
 C1   N5   H8   N6 #7         57 56 36  8       -13.287       0.077      0.020
 N6   N5   H8   C1 #1          8 56 36 57        13.274       0.077      0.020
 N5   N6   H9   H10 #16       56  8 23 23        56.930       0.000      0.000
 N5   N6   H10  H9 #15        56  8 23 23       -56.992       0.000      0.000
 H9   N6   H10  N5 #6         23  8 23 56        55.627       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7083


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #2      N2 #3      H3       57  56   8  23     0      61.634     2.787   0.000   3.600   0.000
 C1   N1 #2      N2 #3      H4       57  56   8  23     0     178.752     0.002   0.000   3.600   0.000
 C1   N3 #4      N4 #5      H6       57  56   8  23     0     178.754     0.002   0.000   3.600   0.000
 C1   N3 #4      N4 #5      H7       57  56   8  23     0      61.633     2.787   0.000   3.600   0.000
 C1   N5 #6      N6 #7      H9       57  56   8  23     0     178.752     0.002   0.000   3.600   0.000
 C1   N5 #6      N6 #7      H10      57  56   8  23     0      61.633     2.787   0.000   3.600   0.000
 N1   C1 #1      N3 #4      N4       56  57  56   8     0    -179.042     0.002   0.000   6.000   0.000
 N1   C1 #1      N3 #4      H5       56  57  56  36     0      16.358     0.460   0.000   4.688   0.107
 N1   C1 #1      N5 #6      N6       56  57  56   8     0       1.948     0.007   0.000   6.000   0.000
 N1   C1 #1      N5 #6      H8       56  57  56  36     0    -162.649     0.438   0.000   4.688   0.107
 N2   N1 #2      C1 #1      N3        8  56  57  56     0       1.949     0.007   0.000   6.000   0.000
 N2   N1 #2      C1 #1      N5        8  56  57  56     0    -179.042     0.002   0.000   6.000   0.000
 N3   C1 #1      N1 #2      H2       56  57  56  36     0    -162.650     0.438   0.000   4.688   0.107
 N3   C1 #1      N5 #6      N6       56  57  56   8     0    -179.043     0.002   0.000   6.000   0.000
 N3   C1 #1      N5 #6      H8       56  57  56  36     0      16.360     0.460   0.000   4.688   0.107
 N4   N3 #4      C1 #1      N5        8  56  57  56     0       1.950     0.007   0.000   6.000   0.000
 N5   C1 #1      N1 #2      H2       56  57  56  36     0      16.359     0.460   0.000   4.688   0.107
 N5   C1 #1      N3 #4      H5       56  57  56  36     0    -162.650     0.437   0.000   4.688   0.107
 H2   N1 #2      N2 #3      H3       36  56   8  23     0    -133.752     1.878   0.000   3.600   0.000
 H2   N1 #2      N2 #3      H4       36  56   8  23     0     -16.634     0.295   0.000   3.600   0.000
 H5   N3 #4      N4 #5      H6       36  56   8  23     0     -16.628     0.295   0.000   3.600   0.000
 H5   N3 #4      N4 #5      H7       36  56   8  23     0    -133.750     1.879   0.000   3.600   0.000
 H8   N5 #6      N6 #7      H9       36  56   8  23     0     -16.635     0.295   0.000   3.600   0.000
 H8   N5 #6      N6 #7      H10      36  56   8  23     0    -133.754     1.878   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =    17.6069


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   163.083     5.752    13.705    -7.952   139.724    17.607

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #4      N2 #3       2.768    1.946    3.162   -1.216   33.180  3.872  0.069 
 N4 #5      N1 #2       3.666   -0.060    0.139   -0.198   25.161  3.872  0.069 
 N4 #5      N2 #3       4.167   -0.069    0.047   -0.116   22.540  4.028  0.072 
 N5 #6      N2 #3       3.666   -0.060    0.139   -0.198   25.161  3.872  0.069 
 N5 #6      N4 #5       2.768    1.946    3.161   -1.215   33.179  3.872  0.069 
 N6 #7      N1 #2       2.768    1.946    3.161   -1.215   33.180  3.872  0.069 
 N6 #7      N2 #3       4.167   -0.069    0.047   -0.116   22.540  4.028  0.072 
 N6 #7      N3 #4       3.666   -0.060    0.139   -0.198   25.162  3.872  0.069 
 N6 #7      N4 #5       4.167   -0.069    0.047   -0.116   22.540  4.028  0.072 
 H2 #8      N3 #4       3.288   -0.034    0.020   -0.054  -23.561  3.146  0.036 
 H2 #8      N5 #6       2.596    0.118    0.369   -0.251  -29.715  3.146  0.036 
 H2 #8      N6 #7       2.443   -0.010    0.048   -0.058  -32.072  2.657  0.017 
 H3 #9      C1 #1       2.682    0.111    0.345   -0.234   39.382  3.252  0.033 
 H3 #9      N3 #4       2.750    0.017    0.190   -0.173  -29.956  3.146  0.036 
 H4 #10     C1 #1       3.254   -0.033    0.033   -0.067   32.565  3.252  0.033 
 H4 #10     H2 #8       2.256    0.020    0.132   -0.113   17.500  2.614  0.022 
 H5 #11     N1 #2       2.597    0.118    0.369   -0.251  -29.714  3.146  0.036 
 H5 #11     N2 #3       2.443   -0.010    0.048   -0.058  -32.072  2.657  0.017 
 H5 #11     N5 #6       3.288   -0.034    0.020   -0.054  -23.560  3.146  0.036 
 H5 #11     H3 #9       2.381   -0.010    0.069   -0.079   22.130  2.614  0.022 
 H6 #12     C1 #1       3.254   -0.033    0.033   -0.067   32.565  3.252  0.033 
 H6 #12     H5 #11      2.255    0.020    0.132   -0.113   17.500  2.614  0.022 
 H7 #13     C1 #1       2.682    0.111    0.345   -0.234   39.382  3.252  0.033 
 H7 #13     N5 #6       2.750    0.017    0.190   -0.173  -29.955  3.146  0.036 
 H8 #14     N1 #2       3.288   -0.034    0.020   -0.054  -23.561  3.146  0.036 
 H8 #14     N3 #4       2.596    0.118    0.369   -0.251  -29.715  3.146  0.036 
 H8 #14     N4 #5       2.443   -0.010    0.048   -0.058  -32.072  2.657  0.017 
 H8 #14     H7 #13      2.381   -0.010    0.069   -0.079   22.130  2.614  0.022 
 H9 #15     C1 #1       3.254   -0.033    0.033   -0.067   32.565  3.252  0.033 
 H9 #15     H8 #14      2.256    0.020    0.132   -0.113   17.500  2.614  0.022 
 H10 #16    C1 #1       2.682    0.111    0.345   -0.234   39.382  3.252  0.033 
 H10 #16    N1 #2       2.750    0.017    0.190   -0.173  -29.956  3.146  0.036 
 H10 #16    H2 #8       2.381   -0.010    0.069   -0.079   22.130  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIXJEZ

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C2 #2        37    N3 #3        58    C4 #4        63
 C5 #5        64    C6 #6        37    N6 #7        40    N7 #8        66
 C8 #9        63    N9 #10       39    C10 #11       1    C11 #12       1
 H2 #13        5    H3 #14       36    H8 #15        5    H9 #16       23
 H101 #17      5    H102 #18      5    H103 #19      5    H111 #20      5
 H112 #21      5    H113 #22      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C2 #2       CB     N3 #3       NPD+   C4 #4       C5A 
 C5 #5       C5B    C6 #6       CB     N6 #7       NC=N   N7 #8       N5B 
 C8 #9       C5A    N9 #10      NPYL   C10 #11     CR     C11 #12     CR  
 H2 #13      HC     H3 #14      HPD+   H8 #15      HC     H9 #16      HPYL
 H101 #17    HC     H102 #18    HC     H103 #19    HC     H111 #20    HC  
 H112 #21    HC     H113 #22    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C2 #2      0.521    N3 #3     -0.126    C4 #4      0.156
 C5 #5      0.227    C6 #6      0.410    N6 #7     -0.838    N7 #8     -0.565
 C8 #9      0.037    N9 #10     0.033    C10 #11    0.369    C11 #12    0.369
 H2 #13     0.150    H3 #14     0.457    H8 #15     0.150    H9 #16     0.270
 H101 #17   0.000    H102 #18   0.000    H103 #19   0.000    H111 #20   0.000
 H112 #21   0.000    H113 #22   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N3 #3      1.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N6 #7      0.000    N7 #8      0.000
 C8 #9      0.000    N9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 H2 #13     0.000    H3 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H101 #17   0.000    H102 #18   0.000    H103 #19   0.000    H111 #20   0.000
 H112 #21   0.000    H113 #22   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     25.43315
 
 Bond Stretching          1.92913
 Angle Bending            8.27576
 Out-of-Plane Bending    -0.26722
 Stretch-Bend            -0.21099
 Bond Torsion
     Rotatable Bonds      1.93397
     Ring Bonds           0.04728
     Total Torsion        1.98125
 Nonbonded
     vdW Repulsion       39.82637
     vdW Attraction     -19.88375
     Net vdW             19.94262
 Electrostatic           -6.21740
 
     RMS gradient =  1.70E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         38   37     0      1.345    1.333    0.012     0.056     5.737
 N1 #1      C6 #6         38   37     0      1.376    1.333    0.043     0.691     5.737
 C2 #2      N3 #3         37   58     0      1.329    1.326    0.003     0.006     7.432
 C2 #2      H2 #13        37    5     0      1.086    1.084    0.002     0.002     5.306
 N3 #3      C4 #4         58   63     0      1.351    1.346    0.005     0.011     6.794
 N3 #3      H3 #14        58   36     0      1.015    1.019   -0.004     0.006     6.610
 C4 #4      C5 #5         63   64     0      1.386    1.377    0.009     0.037     7.118
 C4 #4      N9 #10        63   39     0      1.368    1.364    0.004     0.006     6.301
 C5 #5      C6 #6         64   37     0      1.426    1.379    0.047     0.898     6.161
 C5 #5      N7 #8         64   66     0      1.380    1.369    0.011     0.038     4.456
 C6 #6      N6 #7         37   40     0      1.392    1.398   -0.006     0.018     6.168
 N6 #7      C10 #11       40    1     0      1.459    1.446    0.013     0.058     4.922
 N6 #7      C11 #12       40    1     0      1.460    1.446    0.014     0.066     4.922
 N7 #8      C8 #9         66   63     0      1.314    1.313    0.001     0.000     8.326
 C8 #9      N9 #10        63   39     0      1.369    1.364    0.005     0.012     6.301
 C8 #9      H8 #15        63    5     0      1.085    1.080    0.005     0.009     5.531
 N9 #10     H9 #16        39   23     0      1.012    1.012    0.000     0.000     7.112
 C10 #11    H101 #17       1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #11    H102 #18       1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #11    H103 #19       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #12    H111 #20       1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #12    H112 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #12    H113 #22       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.9291


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     120.772    115.406      5.366      0.659      1.085
 N1   C2 #2      N3    38   37   58    0     125.426    128.362     -2.936      0.189      0.979
 N1   C2 #2      H2    38   37    5    0     117.163    115.588      1.575      0.037      0.693
 N3   C2 #2      H2    58   37    5    0     117.411    113.316      4.095      0.250      0.699
 C2   N3 #3      C4    37   58   63    0     115.390    116.989     -1.599      0.062      1.087
 C2   N3 #3      H3    37   58   36    0     121.195    118.713      2.482      0.086      0.650
 C4   N3 #3      H3    63   58   36    0     123.414    118.000      5.414      0.402      0.650
 N3   C4 #4      C5    58   63   64    0     123.882    122.522      1.360      0.039      0.965
 N3   C4 #4      N9    58   63   39    0     129.584    123.231      6.353      0.881      1.042
 C5   C4 #4      N9    64   63   39    0     106.534    107.255     -0.721      0.009      0.813
 C4   C5 #5      C6    63   64   37    0     118.440    117.966      0.474      0.004      0.906
 C4   C5 #5      N7    63   64   66    0     108.750    111.621     -2.871      0.191      1.038
 C6   C5 #5      N7    37   64   66    0     132.810    130.337      2.473      0.111      0.845
 N1   C6 #6      C5    38   37   64    0     116.086    116.605     -0.519      0.006      1.070
 N1   C6 #6      N6    38   37   40    0     118.453    123.755     -5.302      0.654      1.024
 C5   C6 #6      N6    64   37   40    0     125.436    123.541      1.895      0.072      0.931
 C6   N6 #7      C10   37   40    1    0     116.455    107.349      9.106      1.421      0.835
 C6   N6 #7      C11   37   40    1    0     118.499    107.349     11.150      2.098      0.835
 C10  N6 #7      C11    1   40    1    0     116.559    113.703      2.856      0.187      1.064
 C5   N7 #8      C8    64   66   63    0     106.397    103.779      2.618      0.178      1.206
 N7   C8 #9      N9    66   63   39    0     111.540    110.865      0.675      0.010      1.012
 N7   C8 #9      H8    66   63    5    0     125.717    125.134      0.583      0.005      0.643
 N9   C8 #9      H8    39   63    5    0     122.743    121.127      1.616      0.035      0.617
 C4   N9 #10     C8    63   39   63    0     106.778    109.599     -2.821      0.205      1.152
 C4   N9 #10     H9    63   39   23    0     128.553    127.770      0.783      0.007      0.551
 C8   N9 #10     H9    63   39   23    0     124.669    127.770     -3.101      0.119      0.551
 N6   C10 #11    H101  40    1    5    0     110.923    109.870      1.053      0.017      0.719
 N6   C10 #11    H102  40    1    5    0     110.769    109.870      0.899      0.013      0.719
 N6   C10 #11    H103  40    1    5    0     111.581    109.870      1.711      0.046      0.719
 H101 C10 #11    H102   5    1    5    0     107.909    108.836     -0.927      0.010      0.516
 H101 C10 #11    H103   5    1    5    0     109.172    108.836      0.336      0.001      0.516
 H102 C10 #11    H103   5    1    5    0     106.313    108.836     -2.523      0.073      0.516
 N6   C11 #12    H111  40    1    5    0     111.305    109.870      1.435      0.032      0.719
 N6   C11 #12    H112  40    1    5    0     111.147    109.870      1.277      0.025      0.719
 N6   C11 #12    H113  40    1    5    0     110.779    109.870      0.909      0.013      0.719
 H111 C11 #12    H112   5    1    5    0     109.912    108.836      1.076      0.013      0.516
 H111 C11 #12    H113   5    1    5    0     107.509    108.836     -1.327      0.020      0.516
 H112 C11 #12    H113   5    1    5    0     105.993    108.836     -2.843      0.093      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.2758


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     120.772      5.366      0.012     -0.055     -0.342
 C6   N1 #1      C2    37   38   37    0     120.772      5.366      0.043     -0.197     -0.342
 N1   C2 #2      N3    38   37   58    0     125.426     -2.936      0.012     -0.026      0.300
 N3   C2 #2      N1    58   37   38    0     125.426     -2.936      0.003     -0.007      0.300
 N1   C2 #2      H2    38   37    5    0     117.163      1.575      0.012      0.018      0.389
 H2   C2 #2      N1     5   37   38    0     117.163      1.575      0.002      0.002      0.267
 N3   C2 #2      H2    58   37    5    0     117.411      4.095      0.003      0.010      0.300
 H2   C2 #2      N3     5   37   58    0     117.411      4.095      0.002      0.002      0.100
 C2   N3 #3      C4    37   58   63    0     115.390     -1.599      0.003     -0.004      0.300
 C4   N3 #3      C2    63   58   37    0     115.390     -1.599      0.005     -0.006      0.300
 C2   N3 #3      H3    37   58   36    0     121.195      2.482      0.003      0.006      0.300
 H3   N3 #3      C2    36   58   37    0     121.195      2.482     -0.004     -0.002      0.100
 C4   N3 #3      H3    63   58   36    0     123.414      5.414      0.005      0.020      0.300
 H3   N3 #3      C4    36   58   63    0     123.414      5.414     -0.004     -0.005      0.100
 N3   C4 #4      C5    58   63   64    0     123.882      1.360      0.005      0.005      0.300
 C5   C4 #4      N3    64   63   58    0     123.882      1.360      0.009      0.009      0.300
 N3   C4 #4      N9    58   63   39    0     129.584      6.353      0.005      0.023      0.300
 N9   C4 #4      N3    39   63   58    0     129.584      6.353      0.004      0.018      0.300
 C5   C4 #4      N9    64   63   39    0     106.534     -0.721      0.009     -0.006      0.409
 N9   C4 #4      C5    39   63   64    0     106.534     -0.721      0.004     -0.003      0.422
 C4   C5 #5      C6    63   64   37    0     118.440      0.474      0.009      0.003      0.299
 C6   C5 #5      C4    37   64   63    0     118.440      0.474      0.047      0.003      0.059
 C4   C5 #5      N7    63   64   66    0     108.750     -2.871      0.009     -0.011      0.171
 N7   C5 #5      C4    66   64   63    0     108.750     -2.871      0.011     -0.006      0.078
 C6   C5 #5      N7    37   64   66    0     132.810      2.473      0.047      0.088      0.300
 N7   C5 #5      C6    66   64   37    0     132.810      2.473      0.011      0.020      0.300
 N1   C6 #6      C5    38   37   64    0     116.086     -0.519      0.043     -0.017      0.300
 C5   C6 #6      N1    64   37   38    0     116.086     -0.519      0.047     -0.018      0.300
 N1   C6 #6      N6    38   37   40    0     118.453     -5.302      0.043     -0.171      0.300
 N6   C6 #6      N1    40   37   38    0     118.453     -5.302     -0.006      0.025      0.300
 C5   C6 #6      N6    64   37   40    0     125.436      1.895      0.047      0.067      0.300
 N6   C6 #6      C5    40   37   64    0     125.436      1.895     -0.006     -0.009      0.300
 C6   N6 #7      C10   37   40    1    0     116.455      9.106     -0.006     -0.086      0.590
 C10  N6 #7      C6     1   40   37    0     116.455      9.106      0.013      0.045      0.153
 C6   N6 #7      C11   37   40    1    0     118.499     11.150     -0.006     -0.105      0.590
 C11  N6 #7      C6     1   40   37    0     118.499     11.150      0.014      0.059      0.153
 C10  N6 #7      C11    1   40    1    0     116.559      2.856      0.013      0.028      0.300
 C11  N6 #7      C10    1   40    1    0     116.559      2.856      0.014      0.030      0.300
 C5   N7 #8      C8    64   66   63    0     106.397      2.618      0.011     -0.012     -0.173
 C8   N7 #8      C5    63   66   64    0     106.397      2.618      0.001      0.001      0.213
 N7   C8 #9      N9    66   63   39    0     111.540      0.675      0.001      0.001      0.525
 N9   C8 #9      N7    39   63   66    0     111.540      0.675      0.005      0.004      0.436
 N7   C8 #9      H8    66   63    5    0     125.717      0.583      0.001      0.001      0.464
 H8   C8 #9      N7     5   63   66    0     125.717      0.583      0.005      0.001      0.110
 N9   C8 #9      H8    39   63    5    0     122.743      1.616      0.005      0.014      0.654
 H8   C8 #9      N9     5   63   39    0     122.743      1.616      0.005      0.000      0.009
 C4   N9 #10     C8    63   39   63    0     106.778     -2.821      0.004     -0.012      0.469
 C8   N9 #10     C4    63   39   63    0     106.778     -2.821      0.005     -0.017      0.469
 C4   N9 #10     H9    63   39   23    0     128.553      0.783      0.004      0.003      0.422
 H9   N9 #10     C4    23   39   63    0     128.553      0.783      0.000      0.000     -0.131
 C8   N9 #10     H9    63   39   23    0     124.669     -3.101      0.005     -0.017      0.422
 H9   N9 #10     C8    23   39   63    0     124.669     -3.101      0.000      0.000     -0.131
 N6   C10 #11    H101  40    1    5    0     110.923      1.053      0.013      0.012      0.335
 H101 C10 #11    N6     5    1   40    0     110.923      1.053      0.003      0.000      0.023
 N6   C10 #11    H102  40    1    5    0     110.769      0.899      0.013      0.010      0.335
 H102 C10 #11    N6     5    1   40    0     110.769      0.899      0.003      0.000      0.023
 N6   C10 #11    H103  40    1    5    0     111.581      1.711      0.013      0.019      0.335
 H103 C10 #11    N6     5    1   40    0     111.581      1.711      0.003      0.000      0.023
 H101 C10 #11    H102   5    1    5    0     107.909     -0.927      0.003     -0.001      0.115
 H102 C10 #11    H101   5    1    5    0     107.909     -0.927      0.003     -0.001      0.115
 H101 C10 #11    H103   5    1    5    0     109.172      0.336      0.003      0.000      0.115
 H103 C10 #11    H101   5    1    5    0     109.172      0.336      0.003      0.000      0.115
 H102 C10 #11    H103   5    1    5    0     106.313     -2.523      0.003     -0.002      0.115
 H103 C10 #11    H102   5    1    5    0     106.313     -2.523      0.003     -0.002      0.115
 N6   C11 #12    H111  40    1    5    0     111.305      1.435      0.014      0.017      0.335
 H111 C11 #12    N6     5    1   40    0     111.305      1.435      0.003      0.000      0.023
 N6   C11 #12    H112  40    1    5    0     111.147      1.277      0.014      0.015      0.335
 H112 C11 #12    N6     5    1   40    0     111.147      1.277      0.002      0.000      0.023
 N6   C11 #12    H113  40    1    5    0     110.779      0.909      0.014      0.011      0.335
 H113 C11 #12    N6     5    1   40    0     110.779      0.909      0.003      0.000      0.023
 H111 C11 #12    H112   5    1    5    0     109.912      1.076      0.003      0.001      0.115
 H112 C11 #12    H111   5    1    5    0     109.912      1.076      0.002      0.001      0.115
 H111 C11 #12    H113   5    1    5    0     107.509     -1.327      0.003     -0.001      0.115
 H113 C11 #12    H111   5    1    5    0     107.509     -1.327      0.003     -0.001      0.115
 H112 C11 #12    H113   5    1    5    0     105.993     -2.843      0.002     -0.001      0.115
 H113 C11 #12    H112   5    1    5    0     105.993     -2.843      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2110


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   N3   H2 #13        38 37 58  5        -0.078       0.000      0.035
 N1   C2   H2   N3 #3         38 37  5 58         0.072       0.000      0.035
 N3   C2   H2   N1 #1         58 37  5 38        -0.072       0.000      0.035
 C2   N3   C4   H3 #14        37 58 63 36         0.000       0.000      0.025
 C2   N3   H3   C4 #4         37 58 36 63         0.000       0.000      0.025
 C4   N3   H3   C2 #2         63 58 36 37         0.000       0.000      0.025
 N3   C4   C5   N9 #10        58 63 64 39        -0.165       0.000      0.050
 N3   C4   N9   C5 #5         58 63 39 64         0.178       0.000      0.050
 C5   C4   N9   N3 #3         64 63 39 58        -0.143       0.000      0.050
 C4   C5   C6   N7 #8         63 64 37 66         0.084       0.000      0.040
 C4   C5   N7   C6 #6         63 64 66 37        -0.078       0.000      0.040
 C6   C5   N7   C4 #4         37 64 66 63         0.101       0.000      0.040
 N1   C6   C5   N6 #7         38 37 64 40         1.528       0.002      0.035
 N1   C6   N6   C5 #5         38 37 40 64        -1.560       0.002      0.035
 C5   C6   N6   N1 #1         64 37 40 38         1.684       0.002      0.035
 C6   N6   C10  C11 #12       37 40  1  1        28.616      -0.090     -0.005
 C6   N6   C11  C10 #11       37 40  1  1       -29.203      -0.093     -0.005
 C10  N6   C11  C6 #6          1 40  1 37        28.645      -0.090     -0.005
 N7   C8   N9   H8 #15        66 63 39  5         0.000       0.000      0.068
 N7   C8   H8   N9 #10        66 63  5 39         0.000       0.000      0.068
 N9   C8   H8   N7 #8         39 63  5 66         0.000       0.000      0.068
 C4   N9   C8   H9 #16        63 39 63 23         0.000       0.000     -0.014
 C4   N9   H9   C8 #9         63 39 23 63         0.061       0.000     -0.014
 C8   N9   H9   C4 #4         63 39 23 63        -0.058       0.000     -0.014

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2672


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C4       38  37  58  63     0      -0.154     0.000   0.000   6.000   0.000
 N1   C2 #2      N3 #3      H3       38  37  58  36     0     179.806     0.000   0.000   6.000   0.000
 N1   C6 #6      C5 #5      C4       38  37  64  63     0      -0.621     0.001   0.000   7.000   0.000
 N1   C6 #6      C5 #5      N7       38  37  64  66     0     179.264     0.001   0.000   7.000   0.000
 N1   C6 #6      N6 #7      C10      38  37  40   1     0     -19.469     0.444   0.000   4.000   0.000
 N1   C6 #6      N6 #7      C11      38  37  40   1     0    -166.446     0.220   0.000   4.000   0.000
 C2   N1 #1      C6 #6      C5       37  38  37  64     0       0.780     0.001   0.000   7.000   0.000
 C2   N1 #1      C6 #6      N6       37  38  37  40     0    -177.483     0.014   0.000   7.000   0.000
 C2   N3 #3      C4 #4      C5       37  58  63  64     0       0.307     0.000   0.000   6.000   0.000
 C2   N3 #3      C4 #4      N9       37  58  63  39     0    -179.908     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      C6       58  37  38  37     0      -0.413     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      C6       58  63  64  37     0       0.087     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      N7       58  63  64  66     0    -179.824     0.000   0.000   7.000   0.000
 N3   C4 #4      N9 #10     C8       58  63  39  63     0     179.959     0.000   0.000   4.000   0.000
 N3   C4 #4      N9 #10     H9       58  63  39  23     0      -0.105     0.000   0.000   4.000   0.000
 C4   N3 #3      C2 #2      H2       63  58  37   5     0     179.935     0.000   0.000   6.000   0.000
 C4   C5 #5      C6 #6      N6       63  64  37  40     0     177.504     0.013   0.000   7.000   0.000
 C4   C5 #5      N7 #8      C8       63  64  66  63     0      -0.335     0.000   0.000   7.000   0.000
 C4   N9 #10     C8 #9      N7       63  39  63  66     0       0.022     0.000   0.000   4.000   0.000
 C4   N9 #10     C8 #9      H8       63  39  63   5     0     179.994     0.000   0.000   4.000   0.000
 C5   C4 #4      N3 #3      H3       64  63  58  36     0    -179.652     0.000   0.000   6.000   0.000
 C5   C4 #4      N9 #10     C8       64  63  39  63     0      -0.227     0.000   0.000   4.000   0.000
 C5   C4 #4      N9 #10     H9       64  63  39  23     0     179.710     0.000   0.000   4.000   0.000
 C5   C6 #6      N6 #7      C10      64  37  40   1     0     162.446     0.364   0.000   4.000   0.000
 C5   C6 #6      N6 #7      C11      64  37  40   1     0      15.469     0.285   0.000   4.000   0.000
 C5   N7 #8      C8 #9      N9       64  66  63  39     0       0.193     0.000   0.000   7.000   0.000
 C5   N7 #8      C8 #9      H8       64  66  63   5     0    -179.778     0.000   0.000   7.000   0.000
 C6   N1 #1      C2 #2      H2       37  38  37   5     0     179.499     0.001   0.000   7.000   0.000
 C6   C5 #5      C4 #4      N9       37  64  63  39     0    -179.740     0.000   0.000   7.000   0.000
 C6   C5 #5      N7 #8      C8       37  64  66  63     0     179.772     0.000   0.000   7.000   0.000
 C6   N6 #7      C10 #11    H101     37  40   1   5     0     -65.584     0.007   0.000   0.000   0.329
 C6   N6 #7      C10 #11    H102     37  40   1   5     0     174.608     0.007   0.000   0.000   0.329
 C6   N6 #7      C10 #11    H103     37  40   1   5     0      56.375     0.003   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H111     37  40   1   5     0      58.633     0.000   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H112     37  40   1   5     0     -64.241     0.004   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H113     37  40   1   5     0     178.195     0.001   0.000   0.000   0.329
 N6   C6 #6      C5 #5      N7       40  37  64  66     0      -2.611     0.015   0.000   7.000   0.000
 N7   C5 #5      C4 #4      N9       66  64  63  39     0       0.349     0.000   0.000   7.000   0.000
 N7   C8 #9      N9 #10     H9       66  63  39  23     0    -179.918     0.000   0.000   4.000   0.000
 N9   C4 #4      N3 #3      H3       39  63  58  36     0       0.133     0.000   0.000   6.000   0.000
 C10  N6 #7      C11 #12    H111      1  40   1   5     0     -88.310     0.114   0.000   0.000   0.250
 C10  N6 #7      C11 #12    H112      1  40   1   5     0     148.816     0.133   0.000   0.000   0.250
 C10  N6 #7      C11 #12    H113      1  40   1   5     0      31.252     0.117   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H101      1  40   1   5     0      82.042     0.074   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H102      1  40   1   5     0     -37.766     0.076   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H103      1  40   1   5     0    -155.999     0.086   0.000   0.000   0.250
 H2   C2 #2      N3 #3      H3        5  37  58  36     0      -0.105     0.000   0.000   6.000   0.000
 H8   C8 #9      N9 #10     H9        5  63  39  23     0       0.055     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.9813


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    15.659    19.943    39.826   -19.884    -6.217     1.934

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.691    3.444    5.114   -1.670   -8.811  3.995  0.065 
 C5 #5      C2 #2       2.694    5.587    7.924   -2.337   10.744  4.193  0.068 
 C6 #6      N3 #3       2.821    1.954    3.132   -1.178   -4.481  3.975  0.064 
 N6 #7      C2 #2       3.618   -0.005    0.280   -0.285  -29.649  4.055  0.068 
 N6 #7      N3 #3       4.209   -0.053    0.018   -0.072    8.234  3.791  0.071 
 N6 #7      C4 #4       3.728   -0.040    0.195   -0.235   -8.642  4.055  0.068 
 N7 #8      N1 #1       3.724   -0.071    0.062   -0.133   23.130  3.680  0.072 
 N7 #8      C2 #2       4.046   -0.061    0.047   -0.108  -23.876  3.955  0.063 
 N7 #8      N3 #3       3.545   -0.070    0.105   -0.175    4.935  3.650  0.072 
 N7 #8      N6 #7       3.173    0.141    0.570   -0.429   36.609  3.767  0.070 
 C8 #9      N1 #1       4.467   -0.048    0.015   -0.063   -1.664  3.995  0.065 
 C8 #9      C2 #2       4.406   -0.062    0.036   -0.098    1.417  4.193  0.068 
 C8 #9      N3 #3       3.524    0.005    0.287   -0.282   -0.321  3.975  0.064 
 C8 #9      C6 #6       3.566    0.104    0.493   -0.389    1.031  4.193  0.068 
 C8 #9      N6 #7       4.404   -0.056    0.023   -0.079   -2.281  4.055  0.068 
 N9 #10     N1 #1       4.040   -0.066    0.040   -0.106   -1.671  3.869  0.071 
 N9 #10     C2 #2       3.589    0.027    0.352   -0.325    1.184  4.095  0.069 
 N9 #10     C6 #6       3.550    0.051    0.401   -0.349    0.942  4.095  0.069 
 C10 #11    N1 #1       2.732    2.052    3.300   -1.248  -20.486  3.843  0.069 
 C10 #11    C2 #2       4.069   -0.067    0.068   -0.134   15.503  4.075  0.067 
 C10 #11    C5 #5       3.765   -0.043    0.179   -0.223    5.474  4.075  0.067 
 C11 #12    N1 #1       3.695   -0.065    0.113   -0.178  -15.219  3.843  0.069 
 C11 #12    C4 #4       4.314   -0.060    0.032   -0.092    4.392  4.075  0.067 
 C11 #12    C5 #5       2.936    1.702    2.809   -1.108    6.994  4.075  0.067 
 C11 #12    N7 #8       2.942    0.660    1.361   -0.701  -23.154  3.795  0.067 
 C11 #12    C8 #9       4.253   -0.062    0.038   -0.101    1.040  4.075  0.067 
 H2 #13     C4 #4       3.252    0.029    0.163   -0.134    1.770  3.793  0.025 
 H2 #13     C5 #5       3.780   -0.025    0.026   -0.050    2.955  3.793  0.025 
 H2 #13     C6 #6       3.330    0.008    0.123   -0.115    4.531  3.793  0.025 
 H3 #14     C5 #5       3.345   -0.031    0.039   -0.070    7.617  3.403  0.031 
 H3 #14     N9 #10      2.789    0.062    0.264   -0.203    1.331  3.299  0.034 
 H3 #14     H2 #13      2.357    0.040    0.167   -0.127    7.092  2.792  0.021 
 H8 #15     C4 #4       3.235    0.035    0.173   -0.139    1.779  3.793  0.025 
 H8 #15     C5 #5       3.212    0.043    0.187   -0.145    2.602  3.793  0.025 
 H9 #16     N3 #3       2.870   -0.017    0.114   -0.131   -2.902  3.146  0.036 
 H9 #16     C5 #5       3.196   -0.025    0.069   -0.094    4.706  3.403  0.031 
 H9 #16     H8 #15      2.533   -0.008    0.071   -0.080    3.906  2.792  0.021 
 H101 #17   N1 #1       2.914    0.060    0.251   -0.191    0.000  3.450  0.032 
 H101 #17   C5 #5       4.019   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H101 #17   C6 #6       2.765    0.546    0.925   -0.379    0.000  3.793  0.025 
 H101 #17   C11 #12     2.941    0.113    0.321   -0.209    0.000  3.599  0.028 
 H102 #18   C6 #6       3.351    0.004    0.114   -0.110    0.000  3.793  0.025 
 H102 #18   C11 #12     2.625    0.621    1.053   -0.432    0.000  3.599  0.028 
 H103 #19   N1 #1       2.535    0.644    1.113   -0.469    0.000  3.450  0.032 
 H103 #19   C2 #2       3.807   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H103 #19   C6 #6       2.710    0.692    1.123   -0.431    0.000  3.793  0.025 
 H103 #19   C11 #12     3.391   -0.023    0.059   -0.083    0.000  3.599  0.028 
 H111 #20   C5 #5       2.990    0.186    0.416   -0.230    0.000  3.793  0.025 
 H111 #20   C6 #6       2.756    0.568    0.955   -0.387    0.000  3.793  0.025 
 H111 #20   N7 #8       2.846    0.062    0.263   -0.201    0.000  3.368  0.034 
 H111 #20   C8 #9       4.064   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H111 #20   C10 #11     2.995    0.077    0.262   -0.185    0.000  3.599  0.028 
 H111 #20   H101 #17    3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H112 #21   C5 #5       2.873    0.335    0.632   -0.297    0.000  3.793  0.025 
 H112 #21   C6 #6       2.792    0.485    0.842   -0.357    0.000  3.793  0.025 
 H112 #21   N7 #8       2.521    0.535    0.972   -0.437    0.000  3.368  0.034 
 H112 #21   C8 #9       3.782   -0.025    0.026   -0.050    0.000  3.793  0.025 
 H112 #21   C10 #11     3.363   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H113 #22   C5 #5       4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H113 #22   C6 #6       3.371    0.000    0.106   -0.106    0.000  3.793  0.025 
 H113 #22   C10 #11     2.593    0.719    1.187   -0.468    0.000  3.599  0.028 
 H113 #22   H101 #17    3.098   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H113 #22   H102 #18    2.260    0.276    0.529   -0.253    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIYDIY

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    O7 #7         6    C8 #8         1
 C9 #9         3    O10 #10       7    O11 #11       6    C21 #12       3
 O21 #13       7    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H81 #18       5    H82 #19       5    H21 #20       5
 H11 #21      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     O7 #7       OC=C   C8 #8       CR  
 C9 #9       COO    O10 #10     O=CO   O11 #11     OC=O   C21 #12     C=OR
 O21 #13     O=CR   H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H81 #18     HC     H82 #19     HC     H21 #20     HC  
 H11 #21     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.083    C2 #2      0.086    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    O7 #7     -0.363    C8 #8      0.341
 C9 #9      0.659    O10 #10   -0.570    O11 #11   -0.650    C21 #12    0.424
 O21 #13   -0.570    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.150    H81 #18    0.000    H82 #19    0.000    H21 #20    0.060
 H11 #21    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    O7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    O10 #10    0.000    O11 #11    0.000    C21 #12    0.000
 O21 #13    0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H81 #18    0.000    H82 #19    0.000    H21 #20    0.000
 H11 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.18619
 
 Bond Stretching          1.85971
 Angle Bending            9.77599
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.31486
 Bond Torsion
     Rotatable Bonds     -1.04448
     Ring Bonds           0.00000
     Total Torsion       -1.04448
 Nonbonded
     vdW Repulsion       43.03565
     vdW Attraction     -20.06461
     Net vdW             22.97104
 Electrostatic            8.30907
 
     RMS gradient =  2.69E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.405    1.374    0.031     0.359     5.573
 C1 #1      C6 #6         37   37     0      1.400    1.374    0.026     0.256     5.573
 C1 #1      O7 #7         37    6     0      1.369    1.376   -0.007     0.022     5.614
 C2 #2      C3 #3         37   37     0      1.402    1.374    0.028     0.292     5.573
 C2 #2      C21 #12       37    3     1      1.480    1.457    0.023     0.170     4.488
 C3 #3      C4 #4         37   37     0      1.393    1.374    0.019     0.135     5.573
 C3 #3      H3 #14        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #4      C5 #5         37   37     0      1.392    1.374    0.018     0.132     5.573
 C4 #4      H4 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.399    1.374    0.025     0.248     5.573
 C5 #5      H5 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #6      H6 #17        37    5     0      1.085    1.084    0.001     0.001     5.306
 O7 #7      C8 #8          6    1     0      1.424    1.418    0.006     0.012     5.047
 C8 #8      C9 #9          1    3     0      1.517    1.492    0.025     0.179     4.190
 C8 #8      H81 #18        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #8      H82 #19        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      O10 #10        3    7     0      1.220    1.222   -0.002     0.005    12.950
 C9 #9      O11 #11        3    6     0      1.351    1.355   -0.004     0.005     5.801
 O11 #11    H11 #21        6   24     0      0.982    0.981    0.001     0.000     7.403
 C21 #12    O21 #13        3    7     0      1.227    1.222    0.005     0.022    12.950
 C21 #12    H21 #20        3    5     0      1.102    1.101    0.001     0.001     4.650

      TOTAL BOND STRAIN ENERGY =     1.8597


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.642    119.977     -1.335      0.026      0.669
 C2   C1 #1      O7    37   37    6    0     116.848    116.495      0.353      0.003      0.968
 C6   C1 #1      O7    37   37    6    0     124.510    116.495      8.015      1.287      0.968
 C1   C2 #2      C3    37   37   37    0     120.670    119.977      0.693      0.007      0.669
 C1   C2 #2      C21   37   37    3    1     120.711    114.475      6.236      0.651      0.798
 C3   C2 #2      C21   37   37    3    1     118.620    114.475      4.145      0.292      0.798
 C2   C3 #3      C4    37   37   37    0     120.036    119.977      0.059      0.000      0.669
 C2   C3 #3      H3    37   37    5    0     120.255    120.571     -0.316      0.001      0.563
 C4   C3 #3      H3    37   37    5    0     119.709    120.571     -0.862      0.009      0.563
 C3   C4 #4      C5    37   37   37    0     119.716    119.977     -0.261      0.001      0.669
 C3   C4 #4      H4    37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C5   C4 #4      H4    37   37    5    0     120.278    120.571     -0.293      0.001      0.563
 C4   C5 #5      C6    37   37   37    0     120.397    119.977      0.420      0.003      0.669
 C4   C5 #5      H5    37   37    5    0     119.727    120.571     -0.844      0.009      0.563
 C6   C5 #5      H5    37   37    5    0     119.876    120.571     -0.695      0.006      0.563
 C1   C6 #6      C5    37   37   37    0     120.539    119.977      0.562      0.005      0.669
 C1   C6 #6      H6    37   37    5    0     122.099    120.571      1.528      0.029      0.563
 C5   C6 #6      H6    37   37    5    0     117.361    120.571     -3.210      0.130      0.563
 C1   O7 #7      C8    37    6    1    0     117.950    102.846     15.104      4.809      1.075
 O7   C8 #8      C9     6    1    3    0     109.747    104.112      5.635      0.353      0.528
 O7   C8 #8      H81    6    1    5    0     110.071    108.577      1.494      0.038      0.781
 O7   C8 #8      H82    6    1    5    0     110.072    108.577      1.495      0.038      0.781
 C9   C8 #8      H81    3    1    5    0     107.539    108.385     -0.846      0.010      0.650
 C9   C8 #8      H82    3    1    5    0     107.539    108.385     -0.846      0.010      0.650
 H81  C8 #8      H82    5    1    5    0     111.793    108.836      2.957      0.097      0.516
 C8   C9 #9      O10    1    3    7    0     127.938    124.410      3.528      0.250      0.938
 C8   C9 #9      O11    1    3    6    0     112.023    109.716      2.307      0.120      1.043
 O10  C9 #9      O11    7    3    6    0     120.039    124.425     -4.386      0.502      1.155
 C9   O11 #11    H11    3    6   24    0     103.728    111.948     -8.220      0.913      0.583
 C2   C21 #12    O21   37    3    7    1     121.789    119.968      1.821      0.053      0.734
 C2   C21 #12    H21   37    3    5    1     117.450    116.400      1.050      0.014      0.564
 O21  C21 #12    H21    7    3    5    0     120.761    123.439     -2.678      0.107      0.670

     TOTAL ANGLE STRAIN ENERGY =     9.7760


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.642     -1.335      0.031      0.043     -0.411
 C6   C1 #1      C2    37   37   37    0     118.642     -1.335      0.026      0.036     -0.411
 C2   C1 #1      O7    37   37    6    0     116.848      0.353      0.031      0.009      0.339
 O7   C1 #1      C2     6   37   37    0     116.848      0.353     -0.007     -0.005      0.830
 C6   C1 #1      O7    37   37    6    0     124.510      8.015      0.026      0.177      0.339
 O7   C1 #1      C6     6   37   37    0     124.510      8.015     -0.007     -0.122      0.830
 C1   C2 #2      C3    37   37   37    0     120.670      0.693      0.031     -0.022     -0.411
 C3   C2 #2      C1    37   37   37    0     120.670      0.693      0.028     -0.020     -0.411
 C1   C2 #2      C21   37   37    3    1     120.711      6.236      0.031      0.105      0.217
 C21  C2 #2      C1     3   37   37    1     120.711      6.236      0.023      0.066      0.179
 C3   C2 #2      C21   37   37    3    1     118.620      4.145      0.028      0.063      0.217
 C21  C2 #2      C3     3   37   37    1     118.620      4.145      0.023      0.044      0.179
 C2   C3 #3      C4    37   37   37    0     120.036      0.059      0.028     -0.002     -0.411
 C4   C3 #3      C2    37   37   37    0     120.036      0.059      0.019     -0.001     -0.411
 C2   C3 #3      H3    37   37    5    0     120.255     -0.316      0.028     -0.006      0.250
 H3   C3 #3      C2     5   37   37    0     120.255     -0.316      0.005     -0.001      0.279
 C4   C3 #3      H3    37   37    5    0     119.709     -0.862      0.019     -0.010      0.250
 H3   C3 #3      C4     5   37   37    0     119.709     -0.862      0.005     -0.003      0.279
 C3   C4 #4      C5    37   37   37    0     119.716     -0.261      0.019      0.005     -0.411
 C5   C4 #4      C3    37   37   37    0     119.716     -0.261      0.018      0.005     -0.411
 C3   C4 #4      H4    37   37    5    0     120.005     -0.566      0.019     -0.007      0.250
 H4   C4 #4      C3     5   37   37    0     120.005     -0.566      0.003     -0.001      0.279
 C5   C4 #4      H4    37   37    5    0     120.278     -0.293      0.018     -0.003      0.250
 H4   C4 #4      C5     5   37   37    0     120.278     -0.293      0.003     -0.001      0.279
 C4   C5 #5      C6    37   37   37    0     120.397      0.420      0.018     -0.008     -0.411
 C6   C5 #5      C4    37   37   37    0     120.397      0.420      0.025     -0.011     -0.411
 C4   C5 #5      H5    37   37    5    0     119.727     -0.844      0.018     -0.010      0.250
 H5   C5 #5      C4     5   37   37    0     119.727     -0.844      0.004     -0.002      0.279
 C6   C5 #5      H5    37   37    5    0     119.876     -0.695      0.025     -0.011      0.250
 H5   C5 #5      C6     5   37   37    0     119.876     -0.695      0.004     -0.002      0.279
 C1   C6 #6      C5    37   37   37    0     120.539      0.562      0.026     -0.015     -0.411
 C5   C6 #6      C1    37   37   37    0     120.539      0.562      0.025     -0.015     -0.411
 C1   C6 #6      H6    37   37    5    0     122.099      1.528      0.026      0.025      0.250
 H6   C6 #6      C1     5   37   37    0     122.099      1.528      0.001      0.002      0.279
 C5   C6 #6      H6    37   37    5    0     117.361     -3.210      0.025     -0.051      0.250
 H6   C6 #6      C5     5   37   37    0     117.361     -3.210      0.001     -0.003      0.279
 C1   O7 #7      C8    37    6    1    0     117.950     15.104     -0.007     -0.104      0.375
 C8   O7 #7      C1     1    6   37    0     117.950     15.104      0.006      0.036      0.163
 O7   C8 #8      C9     6    1    3    0     109.747      5.635      0.006      0.037      0.456
 C9   C8 #8      O7     3    1    6    0     109.747      5.635      0.025     -0.013     -0.036
 O7   C8 #8      H81    6    1    5    0     110.071      1.494      0.006      0.009      0.436
 H81  C8 #8      O7     5    1    6    0     110.071      1.494      0.003      0.000      0.013
 O7   C8 #8      H82    6    1    5    0     110.072      1.495      0.006      0.009      0.436
 H82  C8 #8      O7     5    1    6    0     110.072      1.495      0.003      0.000      0.013
 C9   C8 #8      H81    3    1    5    0     107.539     -0.846      0.025     -0.008      0.157
 H81  C8 #8      C9     5    1    3    0     107.539     -0.846      0.003     -0.001      0.115
 C9   C8 #8      H82    3    1    5    0     107.539     -0.846      0.025     -0.008      0.157
 H82  C8 #8      C9     5    1    3    0     107.539     -0.846      0.003     -0.001      0.115
 H81  C8 #8      H82    5    1    5    0     111.793      2.957      0.003      0.002      0.115
 H82  C8 #8      H81    5    1    5    0     111.793      2.957      0.003      0.002      0.115
 C8   C9 #9      O10    1    3    7    0     127.938      3.528      0.025      0.034      0.154
 O10  C9 #9      C8     7    3    1    0     127.938      3.528     -0.002     -0.018      0.856
 C8   C9 #9      O11    1    3    6    0     112.023      2.307      0.025      0.049      0.338
 O11  C9 #9      C8     6    3    1    0     112.023      2.307     -0.004     -0.015      0.732
 O10  C9 #9      O11    7    3    6    0     120.039     -4.386     -0.002      0.015      0.578
 O11  C9 #9      O10    6    3    7    0     120.039     -4.386     -0.004      0.019      0.494
 C9   O11 #11    H11    3    6   24    0     103.728     -8.220     -0.004      0.016      0.215
 H11  O11 #11    C9    24    6    3    0     103.728     -8.220      0.001     -0.001      0.064
 C2   C21 #12    O21   37    3    7    2     121.789      1.821      0.023      0.001      0.007
 O21  C21 #12    C2     7    3   37    2     121.789      1.821      0.005      0.016      0.707
 C2   C21 #12    H21   37    3    5    2     117.450      1.050      0.023      0.019      0.300
 H21  C21 #12    C2     5    3   37    2     117.450      1.050      0.001      0.000      0.100
 O21  C21 #12    H21    7    3    5    0     120.761     -2.678      0.005     -0.026      0.805
 H21  C21 #12    O21    5    3    7    0     120.761     -2.678      0.001      0.000      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3149


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   O7 #7         37 37 37  6         0.000       0.000      0.048
 C2   C1   O7   C6 #6         37 37  6 37         0.000       0.000      0.048
 C6   C1   O7   C2 #2         37 37  6 37         0.000       0.000      0.048
 C1   C2   C3   C21 #12       37 37 37  3         0.000       0.000      0.027
 C1   C2   C21  C3 #3         37 37  3 37         0.000       0.000      0.027
 C3   C2   C21  C1 #1         37 37  3 37         0.000       0.000      0.027
 C2   C3   C4   H3 #14        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #16        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H6 #17        37 37 37  5         0.000       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37         0.000       0.000      0.015
 C8   C9   O10  O11 #11        1  3  7  6         0.000       0.000      0.141
 C8   C9   O11  O10 #10        1  3  6  7         0.000       0.000      0.141
 O10  C9   O11  C8 #8          7  3  6  1         0.000       0.000      0.141
 C2   C21  O21  H21 #20       37  3  7  5         0.000       0.000      0.113
 C2   C21  H21  O21 #13       37  3  5  7         0.000       0.000      0.113
 O21  C21  H21  C2 #2          7  3  5 37         0.000       0.000      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #2      C21 #12    O21      37  37   3   7     1     180.000     0.000   0.000   2.256   0.000
 C1   C2 #2      C21 #12    H21      37  37   3   5     1       0.000     0.000   0.000   2.500   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   O7 #7      C8 #8      C9       37   6   1   3     0    -180.000     0.000   0.000   0.000   0.200
 C1   O7 #7      C8 #8      H81      37   6   1   5     0     -61.832     0.000   0.000   0.000   0.106
 C1   O7 #7      C8 #8      H82      37   6   1   5     0      61.832     0.000   0.000   0.000   0.106
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C1 #1      O7 #7      C8       37  37   6   1     0    -180.000     0.000   0.000   4.382   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      O7       37  37  37   6     0     179.999     0.000   0.000   7.000   0.000
 C3   C2 #2      C21 #12    O21      37  37   3   7     1       0.000     0.000   0.000   2.256   0.000
 C3   C2 #2      C21 #12    H21      37  37   3   5     1    -180.000     0.000   0.000   2.500   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      C21      37  37  37   3     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #6      C1 #1      O7       37  37  37   6     0    -180.000     0.000   0.000   7.000   0.000
 C6   C1 #1      C2 #2      C21      37  37  37   3     0    -180.000     0.000   0.000   7.000   0.000
 C6   C1 #1      O7 #7      C8       37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C6   C5 #5      C4 #4      H4       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 O7   C1 #1      C2 #2      C21       6  37  37   3     0       0.000     0.000   0.000   7.000   0.000
 O7   C1 #1      C6 #6      H6        6  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 O7   C8 #8      C9 #9      O10       6   1   3   7     0       0.000    -0.534  -0.395   0.730  -0.139
 O7   C8 #8      C9 #9      O11       6   1   3   6     0     180.000     0.000   0.447   0.652   0.318
 C8   C9 #9      O11 #11    H11       1   3   6  24     0    -180.000     0.000  -1.166   5.078  -0.545
 O10  C9 #9      C8 #8      H81       7   3   1   5     0    -119.727    -0.587   0.659  -1.407   0.308
 O10  C9 #9      C8 #8      H82       7   3   1   5     0     119.728    -0.587   0.659  -1.407   0.308
 O10  C9 #9      O11 #11    H11       7   3   6  24     0       0.000     1.604   1.662   6.152  -0.058
 O11  C9 #9      C8 #8      H81       6   3   1   5     0      60.273    -0.471   0.000  -0.624   0.330
 O11  C9 #9      C8 #8      H82       6   3   1   5     0     -60.272    -0.471   0.000  -0.624   0.330
 C21  C2 #2      C3 #3      H3        3  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H4   C4 #4      C5 #5      H5        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.0445


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    30.236    22.971    43.036   -20.065     8.309    -1.044

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.815    3.685    5.453   -1.768   -1.076  4.193  0.068 
 C5 #5      C2 #2       2.785    4.103    5.998   -1.895   -1.136  4.193  0.068 
 C6 #6      C3 #3       2.791    4.013    5.881   -1.868    1.972  4.193  0.068 
 O7 #7      C3 #3       3.659   -0.045    0.157   -0.202    3.652  3.936  0.063 
 O7 #7      C4 #4       4.182   -0.056    0.029   -0.084    4.267  3.936  0.063 
 O7 #7      C5 #5       3.712   -0.052    0.131   -0.184    3.600  3.936  0.063 
 C8 #8      C2 #2       3.666   -0.016    0.249   -0.265    1.970  4.075  0.067 
 C8 #8      C5 #5       4.230   -0.063    0.041   -0.104   -3.969  4.075  0.067 
 C8 #8      C6 #6       2.831    2.551    3.948   -1.397   -4.422  4.075  0.067 
 C9 #9      C1 #1       3.687   -0.018    0.247   -0.265    3.623  4.095  0.067 
 C9 #9      C6 #6       4.332   -0.060    0.032   -0.093   -7.491  4.095  0.067 
 O10 #10    C1 #1       4.142   -0.055    0.029   -0.084   -3.725  3.916  0.061 
 O10 #10    O7 #7       2.774    0.598    1.321   -0.722   18.225  3.526  0.076 
 O11 #11    O7 #7       3.605   -0.076    0.064   -0.140   16.055  3.558  0.076 
 C21 #12    C4 #4       3.763   -0.039    0.193   -0.232   -4.152  4.095  0.067 
 C21 #12    C5 #5       4.265   -0.063    0.040   -0.103   -4.893  4.095  0.067 
 C21 #12    C6 #6       3.779   -0.043    0.184   -0.226   -4.135  4.095  0.067 
 C21 #12    O7 #7       2.780    1.431    2.444   -1.013  -13.522  3.799  0.067 
 C21 #12    C8 #8       4.203   -0.060    0.032   -0.092   11.285  3.961  0.068 
 O21 #13    C1 #1       3.627   -0.041    0.159   -0.201   -3.185  3.916  0.061 
 O21 #13    C3 #3       2.804    1.669    2.722   -1.053    7.460  3.916  0.061 
 O21 #13    C4 #4       4.196   -0.052    0.025   -0.077    6.686  3.916  0.061 
 O21 #13    O7 #7       4.006   -0.051    0.014   -0.066   16.915  3.526  0.076 
 H3 #14     C1 #1       3.425   -0.008    0.088   -0.096    0.887  3.793  0.025 
 H3 #14     C5 #5       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #14     C6 #6       3.879   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H3 #14     C21 #12     2.683    0.520    0.910   -0.390    5.792  3.633  0.027 
 H3 #14     O21 #13     2.500    0.453    0.873   -0.420  -11.134  3.280  0.036 
 H4 #15     C1 #1       3.903   -0.024    0.017   -0.041    1.040  3.793  0.025 
 H4 #15     C2 #2       3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H4 #15     C6 #6       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H4 #15     H3 #14      2.476    0.056    0.197   -0.141    2.219  2.970  0.022 
 H5 #16     C1 #1       3.414   -0.006    0.091   -0.098    0.890  3.793  0.025 
 H5 #16     C2 #2       3.873   -0.024    0.019   -0.043    1.095  3.793  0.025 
 H5 #16     C3 #3       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #16     H4 #15      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #17     C2 #2       3.414   -0.006    0.091   -0.098    0.930  3.793  0.025 
 H6 #17     C3 #3       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H6 #17     C4 #4       3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H6 #17     O7 #7       2.760    0.102    0.339   -0.237   -4.819  3.325  0.035 
 H6 #17     C8 #8       2.559    0.836    1.345   -0.509    6.511  3.599  0.028 
 H6 #17     H5 #16      2.440    0.077    0.232   -0.155    2.250  2.970  0.022 
 H81 #18    C1 #1       2.703    0.713    1.152   -0.439    0.000  3.793  0.025 
 H81 #18    C2 #2       4.012   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H81 #18    C6 #6       2.811    0.447    0.788   -0.342    0.000  3.793  0.025 
 H81 #18    O10 #10     3.124   -0.032    0.067   -0.099    0.000  3.280  0.036 
 H81 #18    O11 #11     2.628    0.257    0.582   -0.325    0.000  3.325  0.035 
 H81 #18    H6 #17      2.353    0.151    0.347   -0.196    0.000  2.970  0.022 
 H82 #19    C1 #1       2.703    0.713    1.152   -0.439    0.000  3.793  0.025 
 H82 #19    C2 #2       4.012   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H82 #19    C6 #6       2.811    0.447    0.788   -0.342    0.000  3.793  0.025 
 H82 #19    O10 #10     3.124   -0.032    0.067   -0.099    0.000  3.280  0.036 
 H82 #19    O11 #11     2.628    0.257    0.582   -0.325    0.000  3.325  0.035 
 H82 #19    H6 #17      2.353    0.151    0.347   -0.196    0.000  2.970  0.022 
 H21 #20    C1 #1       2.716    0.676    1.101   -0.426    0.446  3.793  0.025 
 H21 #20    C3 #3       3.457   -0.012    0.078   -0.090   -0.639  3.793  0.025 
 H21 #20    O7 #7       2.409    0.843    1.409   -0.566   -2.937  3.325  0.035 
 H21 #20    C8 #8       3.746   -0.026    0.017   -0.043    1.790  3.599  0.028 
 H11 #21    C8 #8       3.195   -0.032    0.046   -0.078   13.088  3.276  0.033 
 H11 #21    O10 #10     2.197   -0.005    0.071   -0.076  -31.584  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIYPOQ

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           8
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        56    C2 #2        57    N3 #3        56    C4 #4         3
 N5 #5        34    C6 #6         1    C7 #7         1    N8 #8        40
 C9 #9         2    C10 #10       2    N11 #11      56    O12 #12       7
 C13 #13       1    O14 #14       6    C15 #15       1    O16 #16       6
 C17 #17       1    H1 #18       36    H3 #19       36    H51 #20      36
 H52 #21      36    H6 #22        5    H71 #23       5    H72 #24       5
 H8 #25       28    H111 #26     36    H112 #27     36    H13 #28       5
 H14 #29      21    H15 #30       5    H16 #31      21    H171 #32      5
 H172 #33      5    H173 #34      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NGD+   C2 #2       CGD+   N3 #3       NGD+   C4 #4       C=ON
 N5 #5       NR+    C6 #6       CR     C7 #7       CR     N8 #8       NC=C
 C9 #9       C=C    C10 #10     C=C    N11 #11     NGD+   O12 #12     O=CN
 C13 #13     CR     O14 #14     OR     C15 #15     CR     O16 #16     OR  
 C17 #17     CR     H1 #18      HGD+   H3 #19      HGD+   H51 #20     HNR+
 H52 #21     HNR+   H6 #22      HC     H71 #23     HC     H72 #24     HC  
 H8 #25      HNCC   H111 #26    HGD+   H112 #27    HGD+   H13 #28     HC  
 H14 #29     HOR    H15 #30     HC     H16 #31     HOR    H171 #32    HC  
 H172 #33    HC     H173 #34    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.820    C2 #2      1.200    N3 #3     -0.860    C4 #4      0.899
 N5 #5     -0.759    C6 #6      0.503    C7 #7      0.369    N8 #8     -0.869
 C9 #9      0.370    C10 #10    0.403    N11 #11   -0.967    O12 #12   -0.570
 C13 #13    0.280    O14 #14   -0.680    C15 #15    0.280    O16 #16   -0.680
 C17 #17    0.000    H1 #18     0.450    H3 #19     0.450    H51 #20    0.450
 H52 #21    0.450    H6 #22     0.000    H71 #23    0.000    H72 #24    0.000
 H8 #25     0.400    H111 #26   0.450    H112 #27   0.450    H13 #28    0.000
 H14 #29    0.400    H15 #30    0.000    H16 #31    0.400    H171 #32   0.000
 H172 #33   0.000    H173 #34   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.333    C2 #2      0.000    N3 #3      0.333    C4 #4      0.000
 N5 #5      1.000    C6 #6      0.000    C7 #7      0.000    N8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N11 #11    0.333    O12 #12    0.000
 C13 #13    0.000    O14 #14    0.000    C15 #15    0.000    O16 #16    0.000
 C17 #17    0.000    H1 #18     0.000    H3 #19     0.000    H51 #20    0.000
 H52 #21    0.000    H6 #22     0.000    H71 #23    0.000    H72 #24    0.000
 H8 #25     0.000    H111 #26   0.000    H112 #27   0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H171 #32   0.000
 H172 #33   0.000    H173 #34   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -48.43392
 
 Bond Stretching          6.10863
 Angle Bending           12.24873
 Out-of-Plane Bending    -0.18387
 Stretch-Bend             1.53776
 Bond Torsion
     Rotatable Bonds      4.11217
     Ring Bonds           1.26285
     Total Torsion        5.37502
 Nonbonded
     vdW Repulsion       56.76103
     vdW Attraction     -32.94895
     Net vdW             23.81207
 Electrostatic          -97.33226
 
     RMS gradient =  1.91E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         56   57     0      1.356    1.383   -0.027     0.230     4.137
 N1 #1      C10 #10       56    2     0      1.367    1.365    0.002     0.001     6.246
 N1 #1      H1 #18        56   36     0      1.017    1.017    0.000     0.000     6.490
 C2 #2      N3 #3         57   56     0      1.331    1.383   -0.052     0.886     4.137
 C2 #2      N11 #11       57   56     0      1.335    1.383   -0.048     0.747     4.137
 N3 #3      C4 #4         56    3     0      1.400    1.421   -0.021     0.158     4.907
 N3 #3      H3 #19        56   36     0      1.013    1.017   -0.004     0.006     6.490
 C4 #4      C9 #9          3    2     1      1.482    1.468    0.014     0.067     4.565
 C4 #4      O12 #12        3    7     0      1.217    1.222   -0.005     0.022    12.950
 N5 #5      C6 #6         34    1     0      1.551    1.480    0.071     1.208     3.844
 N5 #5      C9 #9         34    2     0      1.442    1.407    0.035     0.437     5.207
 N5 #5      H51 #20       34   36     0      1.039    1.028    0.011     0.055     6.163
 N5 #5      H52 #21       34   36     0      1.034    1.028    0.006     0.014     6.163
 C6 #6      C7 #7          1    1     0      1.562    1.508    0.054     0.799     4.258
 C6 #6      C13 #13        1    1     0      1.550    1.508    0.042     0.489     4.258
 C6 #6      H6 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #7      N8 #8          1   40     0      1.472    1.446    0.026     0.235     4.922
 C7 #7      H71 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #7      H72 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 N8 #8      C10 #10       40    2     0      1.365    1.370   -0.005     0.010     6.110
 N8 #8      H8 #25        40   28     0      1.020    1.018    0.002     0.002     6.576
 C9 #9      C10 #10        2    2     0      1.346    1.333    0.013     0.109     9.505
 N11 #11    H111 #26      56   36     0      1.016    1.017   -0.001     0.000     6.490
 N11 #11    H112 #27      56   36     0      1.016    1.017   -0.001     0.001     6.490
 C13 #13    O14 #14        1    6     0      1.439    1.418    0.021     0.154     5.047
 C13 #13    C15 #15        1    1     0      1.539    1.508    0.031     0.283     4.258
 C13 #13    H13 #28        1    5     0      1.098    1.093    0.005     0.008     4.766
 O14 #14    H14 #29        6   21     0      0.982    0.972    0.010     0.052     7.794
 C15 #15    O16 #16        1    6     0      1.423    1.418    0.005     0.007     5.047
 C15 #15    C17 #17        1    1     0      1.524    1.508    0.016     0.078     4.258
 C15 #15    H15 #30        1    5     0      1.096    1.093    0.003     0.003     4.766
 O16 #16    H16 #31        6   21     0      0.980    0.972    0.008     0.036     7.794
 C17 #17    H171 #32       1    5     0      1.095    1.093    0.002     0.002     4.766
 C17 #17    H172 #33       1    5     0      1.094    1.093    0.001     0.000     4.766
 C17 #17    H173 #34       1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     6.1086


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C10   57   56    2    0     124.244    118.607      5.637      0.689      1.029
 C2   N1 #1      H1    57   56   36    0     116.047    120.649     -4.602      0.310      0.646
 C10  N1 #1      H1     2   56   36    0     119.685    124.037     -4.352      0.249      0.582
 N1   C2 #2      N3    56   57   56    0     118.836    120.010     -1.174      0.041      1.342
 N1   C2 #2      N11   56   57   56    0     120.548    120.010      0.538      0.008      1.342
 N3   C2 #2      N11   56   57   56    0     120.616    120.010      0.606      0.011      1.342
 C2   N3 #3      C4    57   56    3    0     123.113    126.567     -3.454      0.237      0.885
 C2   N3 #3      H3    57   56   36    0     120.452    120.649     -0.197      0.001      0.646
 C4   N3 #3      H3     3   56   36    0     116.433    121.521     -5.088      0.344      0.585
 N3   C4 #4      C9    56    3    2    1     114.870    108.909      5.961      0.859      1.151
 N3   C4 #4      O12   56    3    7    0     122.773    123.854     -1.081      0.030      1.175
 C9   C4 #4      O12    2    3    7    1     122.356    122.623     -0.267      0.001      0.936
 C6   N5 #5      C9     1   34    2    0     113.955    109.212      4.743      0.550      1.154
 C6   N5 #5      H51    1   34   36    0     104.771    111.206     -6.435      0.546      0.576
 C6   N5 #5      H52    1   34   36    0     109.979    111.206     -1.227      0.019      0.576
 C9   N5 #5      H51    2   34   36    0     112.087    112.000      0.087      0.000      0.694
 C9   N5 #5      H52    2   34   36    0     111.465    112.000     -0.535      0.004      0.694
 H51  N5 #5      H52   36   34   36    0     103.931    107.787     -3.856      0.193      0.578
 N5   C6 #6      C7    34    1    1    0     108.959    106.493      2.466      0.155      1.179
 N5   C6 #6      C13   34    1    1    0     105.132    106.493     -1.361      0.048      1.179
 N5   C6 #6      H6    34    1    5    0     106.242    106.224      0.018      0.000      0.872
 C7   C6 #6      C13    1    1    1    0     113.425    109.608      3.817      0.265      0.851
 C7   C6 #6      H6     1    1    5    0     110.766    110.549      0.217      0.001      0.636
 C13  C6 #6      H6     1    1    5    0     111.868    110.549      1.319      0.024      0.636
 C6   C7 #7      N8     1    1   40    0     110.744    108.678      2.066      0.104      1.130
 C6   C7 #7      H71    1    1    5    0     110.499    110.549     -0.050      0.000      0.636
 C6   C7 #7      H72    1    1    5    0     110.722    110.549      0.173      0.000      0.636
 N8   C7 #7      H71   40    1    5    0     108.385    109.870     -1.485      0.035      0.719
 N8   C7 #7      H72   40    1    5    0     108.519    109.870     -1.351      0.029      0.719
 H71  C7 #7      H72    5    1    5    0     107.879    108.836     -0.957      0.010      0.516
 C7   N8 #8      C10    1   40    2    0     120.720    118.873      1.847      0.074      0.998
 C7   N8 #8      H8     1   40   28    0     115.075    112.374      2.701      0.108      0.689
 C10  N8 #8      H8     2   40   28    0     118.179    111.053      7.126      0.811      0.767
 C4   C9 #9      N5     3    2   34    1     118.120    111.723      6.397      0.942      1.099
 C4   C9 #9      C10    3    2    2    1     121.010    111.297      9.713      1.051      0.545
 N5   C9 #9      C10   34    2    2    0     120.850    116.151      4.699      0.499      1.066
 N1   C10 #10    N8    56    2   40    0     118.312    120.987     -2.675      0.171      1.072
 N1   C10 #10    C9    56    2    2    0     117.925    108.879      9.046      2.074      1.234
 N8   C10 #10    C9    40    2    2    0     123.734    126.830     -3.096      0.166      0.773
 C2   N11 #11    H111  57   56   36    0     122.230    120.649      1.581      0.035      0.646
 C2   N11 #11    H112  57   56   36    0     122.708    120.649      2.059      0.059      0.646
 H111 N11 #11    H112  36   56   36    0     115.063    117.534     -2.471      0.061      0.450
 C6   C13 #13    O14    1    1    6    0     106.434    108.133     -1.699      0.064      0.992
 C6   C13 #13    C15    1    1    1    0     113.320    109.608      3.712      0.250      0.851
 C6   C13 #13    H13    1    1    5    0     107.418    110.549     -3.131      0.140      0.636
 O14  C13 #13    C15    6    1    1    0     112.906    108.133      4.773      0.479      0.992
 O14  C13 #13    H13    6    1    5    0     106.801    108.577     -1.776      0.055      0.781
 C15  C13 #13    H13    1    1    5    0     109.607    110.549     -0.942      0.012      0.636
 C13  O14 #14    H14    1    6   21    0     108.171    106.503      1.668      0.048      0.793
 C13  C15 #15    O16    1    1    6    0     107.580    108.133     -0.553      0.007      0.992
 C13  C15 #15    C17    1    1    1    0     112.101    109.608      2.493      0.114      0.851
 C13  C15 #15    H15    1    1    5    0     110.272    110.549     -0.277      0.001      0.636
 O16  C15 #15    C17    6    1    1    0     109.833    108.133      1.700      0.062      0.992
 O16  C15 #15    H15    6    1    5    0     108.465    108.577     -0.112      0.000      0.781
 C17  C15 #15    H15    1    1    5    0     108.528    110.549     -2.021      0.058      0.636
 C15  O16 #16    H16    1    6   21    0     108.335    106.503      1.832      0.058      0.793
 C15  C17 #17    H171   1    1    5    0     110.924    110.549      0.375      0.002      0.636
 C15  C17 #17    H172   1    1    5    0     111.747    110.549      1.198      0.020      0.636
 C15  C17 #17    H173   1    1    5    0     110.377    110.549     -0.172      0.000      0.636
 H171 C17 #17    H172   5    1    5    0     108.800    108.836     -0.036      0.000      0.516
 H171 C17 #17    H173   5    1    5    0     106.558    108.836     -2.278      0.060      0.516
 H172 C17 #17    H173   5    1    5    0     108.257    108.836     -0.579      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.2487


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C10   57   56    2    0     124.244      5.637     -0.027     -0.115      0.300
 C10  N1 #1      C2     2   56   57    0     124.244      5.637      0.002      0.006      0.300
 C2   N1 #1      H1    57   56   36    0     116.047     -4.602     -0.027      0.021      0.068
 H1   N1 #1      C2    36   56   57    0     116.047     -4.602      0.000      0.000      0.108
 C10  N1 #1      H1     2   56   36    0     119.685     -4.352      0.002     -0.005      0.300
 H1   N1 #1      C10   36   56    2    0     119.685     -4.352      0.000      0.000      0.100
 N1   C2 #2      N3    56   57   56    0     118.836     -1.174     -0.027      0.034      0.431
 N3   C2 #2      N1    56   57   56    0     118.836     -1.174     -0.052      0.066      0.431
 N1   C2 #2      N11   56   57   56    0     120.548      0.538     -0.027     -0.016      0.431
 N11  C2 #2      N1    56   57   56    0     120.548      0.538     -0.048     -0.028      0.431
 N3   C2 #2      N11   56   57   56    0     120.616      0.606     -0.052     -0.034      0.431
 N11  C2 #2      N3    56   57   56    0     120.616      0.606     -0.048     -0.031      0.431
 C2   N3 #3      C4    57   56    3    0     123.113     -3.454     -0.052      0.135      0.300
 C4   N3 #3      C2     3   56   57    0     123.113     -3.454     -0.021      0.054      0.300
 C2   N3 #3      H3    57   56   36    0     120.452     -0.197     -0.052      0.002      0.068
 H3   N3 #3      C2    36   56   57    0     120.452     -0.197     -0.004      0.000      0.108
 C4   N3 #3      H3     3   56   36    0     116.433     -5.088     -0.021      0.079      0.300
 H3   N3 #3      C4    36   56    3    0     116.433     -5.088     -0.004      0.005      0.100
 N3   C4 #4      C9    56    3    2    1     114.870      5.961     -0.021     -0.093      0.300
 C9   C4 #4      N3     2    3   56    1     114.870      5.961      0.014      0.065      0.300
 N3   C4 #4      O12   56    3    7    0     122.773     -1.081     -0.021      0.017      0.300
 O12  C4 #4      N3     7    3   56    0     122.773     -1.081     -0.005      0.004      0.300
 C9   C4 #4      O12    2    3    7    1     122.356     -0.267      0.014     -0.002      0.214
 O12  C4 #4      C9     7    3    2    1     122.356     -0.267     -0.005      0.003      0.794
 C6   N5 #5      C9     1   34    2    0     113.955      4.743      0.071      0.253      0.300
 C9   N5 #5      C6     2   34    1    0     113.955      4.743      0.035      0.126      0.300
 C6   N5 #5      H51    1   34   36    0     104.771     -6.435      0.071     -0.183      0.160
 H51  N5 #5      C6    36   34    1    0     104.771     -6.435      0.011      0.002     -0.009
 C6   N5 #5      H52    1   34   36    0     109.979     -1.227      0.071     -0.035      0.160
 H52  N5 #5      C6    36   34    1    0     109.979     -1.227      0.006      0.000     -0.009
 C9   N5 #5      H51    2   34   36    0     112.087      0.087      0.035      0.002      0.300
 H51  N5 #5      C9    36   34    2    0     112.087      0.087      0.011      0.000      0.100
 C9   N5 #5      H52    2   34   36    0     111.465     -0.535      0.035     -0.014      0.300
 H52  N5 #5      C9    36   34    2    0     111.465     -0.535      0.006     -0.001      0.100
 H51  N5 #5      H52   36   34   36    0     103.931     -3.856      0.011     -0.009      0.087
 H52  N5 #5      H51   36   34   36    0     103.931     -3.856      0.006     -0.005      0.087
 N5   C6 #6      C7    34    1    1    0     108.959      2.466      0.071      0.191      0.436
 C7   C6 #6      N5     1    1   34    0     108.959      2.466      0.054      0.079      0.236
 N5   C6 #6      C13   34    1    1    0     105.132     -1.361      0.071     -0.106      0.436
 C13  C6 #6      N5     1    1   34    0     105.132     -1.361      0.042     -0.034      0.236
 N5   C6 #6      H6    34    1    5    0     106.242      0.018      0.071      0.001      0.342
 H6   C6 #6      N5     5    1   34    0     106.242      0.018      0.004      0.000     -0.003
 C7   C6 #6      C13    1    1    1    0     113.425      3.817      0.054      0.106      0.206
 C13  C6 #6      C7     1    1    1    0     113.425      3.817      0.042      0.082      0.206
 C7   C6 #6      H6     1    1    5    0     110.766      0.217      0.054      0.007      0.227
 H6   C6 #6      C7     5    1    1    0     110.766      0.217      0.004      0.000      0.070
 C13  C6 #6      H6     1    1    5    0     111.868      1.319      0.042      0.031      0.227
 H6   C6 #6      C13    5    1    1    0     111.868      1.319      0.004      0.001      0.070
 C6   C7 #7      N8     1    1   40    0     110.744      2.066      0.054      0.084      0.300
 N8   C7 #7      C6    40    1    1    0     110.744      2.066      0.026      0.041      0.300
 C6   C7 #7      H71    1    1    5    0     110.499     -0.050      0.054     -0.002      0.227
 H71  C7 #7      C6     5    1    1    0     110.499     -0.050      0.003      0.000      0.070
 C6   C7 #7      H72    1    1    5    0     110.722      0.173      0.054      0.005      0.227
 H72  C7 #7      C6     5    1    1    0     110.722      0.173      0.001      0.000      0.070
 N8   C7 #7      H71   40    1    5    0     108.385     -1.485      0.026     -0.033      0.335
 H71  C7 #7      N8     5    1   40    0     108.385     -1.485      0.003      0.000      0.023
 N8   C7 #7      H72   40    1    5    0     108.519     -1.351      0.026     -0.030      0.335
 H72  C7 #7      N8     5    1   40    0     108.519     -1.351      0.001      0.000      0.023
 H71  C7 #7      H72    5    1    5    0     107.879     -0.957      0.003     -0.001      0.115
 H72  C7 #7      H71    5    1    5    0     107.879     -0.957      0.001      0.000      0.115
 C7   N8 #8      C10    1   40    2    0     120.720      1.847      0.026      0.037      0.300
 C10  N8 #8      C7     2   40    1    0     120.720      1.847     -0.005     -0.007      0.300
 C7   N8 #8      H8     1   40   28    0     115.075      2.701      0.026      0.043      0.238
 H8   N8 #8      C7    28   40    1    0     115.075      2.701      0.002      0.001      0.091
 C10  N8 #8      H8     2   40   28    0     118.179      7.126     -0.005     -0.029      0.342
 H8   N8 #8      C10   28   40    2    0     118.179      7.126      0.002      0.005      0.156
 C4   C9 #9      N5     3    2   34    1     118.120      6.397      0.014      0.070      0.300
 N5   C9 #9      C4    34    2    3    1     118.120      6.397      0.035      0.170      0.300
 C4   C9 #9      C10    3    2    2    2     121.010      9.713      0.014      0.040      0.112
 C10  C9 #9      C4     2    2    3    2     121.010      9.713      0.013      0.048      0.155
 N5   C9 #9      C10   34    2    2    0     120.850      4.699      0.035      0.125      0.300
 C10  C9 #9      N5     2    2   34    0     120.850      4.699      0.013      0.045      0.300
 N1   C10 #10    N8    56    2   40    0     118.312     -2.675      0.002     -0.003      0.300
 N8   C10 #10    N1    40    2   56    0     118.312     -2.675     -0.005      0.010      0.300
 N1   C10 #10    C9    56    2    2    0     117.925      9.046      0.002      0.010      0.300
 C9   C10 #10    N1     2    2   56    0     117.925      9.046      0.013      0.087      0.300
 N8   C10 #10    C9    40    2    2    0     123.734     -3.096     -0.005      0.014      0.390
 C9   C10 #10    N8     2    2   40    0     123.734     -3.096      0.013     -0.029      0.289
 C2   N11 #11    H111  57   56   36    0     122.230      1.581     -0.048     -0.013      0.068
 H111 N11 #11    C2    36   56   57    0     122.230      1.581     -0.001      0.000      0.108
 C2   N11 #11    H112  57   56   36    0     122.708      2.059     -0.048     -0.017      0.068
 H112 N11 #11    C2    36   56   57    0     122.708      2.059     -0.001     -0.001      0.108
 H111 N11 #11    H112  36   56   36    0     115.063     -2.471     -0.001      0.000      0.101
 H112 N11 #11    H111  36   56   36    0     115.063     -2.471     -0.001      0.001      0.101
 C6   C13 #13    O14    1    1    6    0     106.434     -1.699      0.042     -0.031      0.173
 O14  C13 #13    C6     6    1    1    0     106.434     -1.699      0.021     -0.037      0.417
 C6   C13 #13    C15    1    1    1    0     113.320      3.712      0.042      0.080      0.206
 C15  C13 #13    C6     1    1    1    0     113.320      3.712      0.031      0.060      0.206
 C6   C13 #13    H13    1    1    5    0     107.418     -3.131      0.042     -0.074      0.227
 H13  C13 #13    C6     5    1    1    0     107.418     -3.131      0.005     -0.003      0.070
 O14  C13 #13    C15    6    1    1    0     112.906      4.773      0.021      0.105      0.417
 C15  C13 #13    O14    1    1    6    0     112.906      4.773      0.031      0.065      0.173
 O14  C13 #13    H13    6    1    5    0     106.801     -1.776      0.021     -0.041      0.436
 H13  C13 #13    O14    5    1    6    0     106.801     -1.776      0.005      0.000      0.013
 C15  C13 #13    H13    1    1    5    0     109.607     -0.942      0.031     -0.017      0.227
 H13  C13 #13    C15    5    1    1    0     109.607     -0.942      0.005     -0.001      0.070
 C13  O14 #14    H14    1    6   21    0     108.171      1.668      0.021      0.023      0.256
 H14  O14 #14    C13   21    6    1    0     108.171      1.668      0.010      0.006      0.143
 C13  C15 #15    O16    1    1    6    0     107.580     -0.553      0.031     -0.008      0.173
 O16  C15 #15    C13    6    1    1    0     107.580     -0.553      0.005     -0.003      0.417
 C13  C15 #15    C17    1    1    1    0     112.101      2.493      0.031      0.040      0.206
 C17  C15 #15    C13    1    1    1    0     112.101      2.493      0.016      0.021      0.206
 C13  C15 #15    H15    1    1    5    0     110.272     -0.277      0.031     -0.005      0.227
 H15  C15 #15    C13    5    1    1    0     110.272     -0.277      0.003      0.000      0.070
 O16  C15 #15    C17    6    1    1    0     109.833      1.700      0.005      0.008      0.417
 C17  C15 #15    O16    1    1    6    0     109.833      1.700      0.016      0.012      0.173
 O16  C15 #15    H15    6    1    5    0     108.465     -0.112      0.005     -0.001      0.436
 H15  C15 #15    O16    5    1    6    0     108.465     -0.112      0.003      0.000      0.013
 C17  C15 #15    H15    1    1    5    0     108.528     -2.021      0.016     -0.019      0.227
 H15  C15 #15    C17    5    1    1    0     108.528     -2.021      0.003     -0.001      0.070
 C15  O16 #16    H16    1    6   21    0     108.335      1.832      0.005      0.005      0.256
 H16  O16 #16    C15   21    6    1    0     108.335      1.832      0.008      0.005      0.143
 C15  C17 #17    H171   1    1    5    0     110.924      0.375      0.016      0.003      0.227
 H171 C17 #17    C15    5    1    1    0     110.924      0.375      0.002      0.000      0.070
 C15  C17 #17    H172   1    1    5    0     111.747      1.198      0.016      0.011      0.227
 H172 C17 #17    C15    5    1    1    0     111.747      1.198      0.001      0.000      0.070
 C15  C17 #17    H173   1    1    5    0     110.377     -0.172      0.016     -0.002      0.227
 H173 C17 #17    C15    5    1    1    0     110.377     -0.172      0.002      0.000      0.070
 H171 C17 #17    H172   5    1    5    0     108.800     -0.036      0.002      0.000      0.115
 H172 C17 #17    H171   5    1    5    0     108.800     -0.036      0.001      0.000      0.115
 H171 C17 #17    H173   5    1    5    0     106.558     -2.278      0.002     -0.002      0.115
 H173 C17 #17    H171   5    1    5    0     106.558     -2.278      0.002     -0.002      0.115
 H172 C17 #17    H173   5    1    5    0     108.257     -0.579      0.001      0.000      0.115
 H173 C17 #17    H172   5    1    5    0     108.257     -0.579      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5378


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C10  H1 #18        57 56  2 36         1.612       0.001      0.020
 C2   N1   H1   C10 #10       57 56 36  2        -1.483       0.001      0.020
 C10  N1   H1   C2 #2          2 56 36 57         1.534       0.001      0.020
 N1   C2   N3   N11 #11       56 57 56 56        -0.080       0.000      0.158
 N1   C2   N11  N3 #3         56 57 56 56         0.082       0.000      0.158
 N3   C2   N11  N1 #1         56 57 56 56        -0.082       0.000      0.158
 C2   N3   C4   H3 #19        57 56  3 36        -0.515       0.000      0.020
 C2   N3   H3   C4 #4         57 56 36  3         0.500       0.000      0.020
 C4   N3   H3   C2 #2          3 56 36 57        -0.481       0.000      0.020
 N3   C4   C9   O12 #12       56  3  2  7        -0.312       0.000      0.116
 N3   C4   O12  C9 #9         56  3  7  2         0.337       0.000      0.116
 C9   C4   O12  N3 #3          2  3  7 56        -0.335       0.000      0.116
 C7   N8   C10  H8 #25         1 40  2 28        24.995      -0.068     -0.005
 C7   N8   H8   C10 #10        1 40 28  2       -23.644      -0.061     -0.005
 C10  N8   H8   C7 #7          2 40 28  1        24.336      -0.065     -0.005
 C4   C9   N5   C10 #10        3  2 34  2        -1.366       0.001      0.020
 C4   C9   C10  N5 #5          3  2  2 34         1.406       0.001      0.020
 N5   C9   C10  C4 #4         34  2  2  3        -1.403       0.001      0.020
 N1   C10  N8   C9 #9         56  2 40  2        -1.687       0.001      0.020
 N1   C10  C9   N8 #8         56  2  2 40         1.681       0.001      0.020
 N8   C10  C9   N1 #1         40  2  2 56        -1.786       0.001      0.020
 C2   N11  H111 H112 #27      57 56 36 36        -0.084       0.000      0.020
 C2   N11  H112 H111 #26      57 56 36 36         0.084       0.000      0.020
 H111 N11  H112 C2 #2         36 56 36 57        -0.078       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1839


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C4       56  57  56   3     0       0.408     0.000   0.000   6.000   0.000
 N1   C2 #2      N3 #3      H3       56  57  56  36     0     179.811     0.000   0.000   4.688   0.107
 N1   C2 #2      N11 #11    H111     56  57  56  36     0    -179.893     0.000   0.000   4.688   0.107
 N1   C2 #2      N11 #11    H112     56  57  56  36     0       0.008     0.107   0.000   4.688   0.107
 N1   C10 #10    N8 #8      C7       56   2  40   1     0    -174.579     0.033   0.000   3.700   0.000
 N1   C10 #10    N8 #8      H8       56   2  40  28     0     -23.222     0.575   0.000   3.700   0.000
 N1   C10 #10    C9 #9      C4       56   2   2   3     0       0.194     0.000   0.000  12.000   0.000
 N1   C10 #10    C9 #9      N5       56   2   2  34     0     178.557     0.008   0.000  12.000   0.000
 C2   N1 #1      C10 #10    N8       57  56   2  40     0    -178.503     0.003   0.000   4.800   0.000
 C2   N1 #1      C10 #10    C9       57  56   2   2     0      -0.413     0.000   0.000   4.800   0.000
 C2   N3 #3      C4 #4      C9       57  56   3   2     2      -0.580     0.000   0.000   4.800   0.000
 C2   N3 #3      C4 #4      O12      57  56   3   7     0     179.049     0.001   0.000   4.800   0.000
 N3   C2 #2      N1 #1      C10      56  57  56   2     0       0.121     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       56  57  56  36     0    -178.085     0.006   0.000   4.688   0.107
 N3   C2 #2      N11 #11    H111     56  57  56  36     0       0.012     0.107   0.000   4.688   0.107
 N3   C2 #2      N11 #11    H112     56  57  56  36     0     179.913     0.000   0.000   4.688   0.107
 N3   C4 #4      C9 #9      N5       56   3   2  34     1    -178.139     0.003   0.000   2.500   0.000
 N3   C4 #4      C9 #9      C10      56   3   2   2     1       0.267     0.000   0.000   2.500   0.000
 C4   N3 #3      C2 #2      N11       3  56  57  56     0    -179.499     0.000   0.000   6.000   0.000
 C4   C9 #9      N5 #5      C6        3   2  34   1     2    -156.694     0.000   0.000   0.000   0.000
 C4   C9 #9      N5 #5      H51       3   2  34  36     2      84.531     0.000   0.000   0.000   0.000
 C4   C9 #9      N5 #5      H52       3   2  34  36     2     -31.493     0.000   0.000   0.000   0.000
 C4   C9 #9      C10 #10    N8        3   2   2  40     0     178.173     0.012   0.000  12.000   0.000
 N5   C6 #6      C7 #7      N8       34   1   1  40     0      49.198     0.023   0.000   0.000   0.300
 N5   C6 #6      C7 #7      H71      34   1   1   5     0     -70.913     0.008   0.692  -0.530   0.278
 N5   C6 #6      C7 #7      H72      34   1   1   5     0     169.623     0.008   0.692  -0.530   0.278
 N5   C6 #6      C13 #13    O14      34   1   1   6     0      44.525     0.047   0.000   0.000   0.300
 N5   C6 #6      C13 #13    C15      34   1   1   1     0     169.208     0.059  -0.647   0.550   0.590
 N5   C6 #6      C13 #13    H13      34   1   1   5     0     -69.579     0.018   0.692  -0.530   0.278
 N5   C9 #9      C4 #4      O12      34   2   3   7     1       2.231     0.004   0.000   2.500   0.000
 N5   C9 #9      C10 #10    N8       34   2   2  40     0      -3.465     0.044   0.000  12.000   0.000
 C6   N5 #5      C9 #9      C10       1  34   2   2     0      24.898     0.000   0.000   0.000   0.000
 C6   C7 #7      N8 #8      C10       1   1  40   2     0     -31.490     0.115   0.000   0.000   0.250
 C6   C7 #7      N8 #8      H8        1   1  40  28     0     176.318     0.002   0.000   0.000   0.250
 C6   C13 #13    O14 #14    H14       1   1   6  21     0     178.407     0.001   0.000   0.270   0.237
 C6   C13 #13    C15 #15    O16       1   1   1   6     0      43.769     0.329  -0.688   1.757   0.477
 C6   C13 #13    C15 #15    C17       1   1   1   1     0     164.619     0.101   0.103   0.681   0.332
 C6   C13 #13    C15 #15    H15       1   1   1   5     0     -74.343    -0.143   0.639  -0.630   0.264
 C7   C6 #6      N5 #5      C9        1   1  34   2     0     -46.973     0.028   0.000   0.000   0.250
 C7   C6 #6      N5 #5      H51       1   1  34  36     0      75.893     0.031   0.000   0.000   0.187
 C7   C6 #6      N5 #5      H52       1   1  34  36     0    -172.959     0.006   0.000   0.000   0.187
 C7   C6 #6      C13 #13    O14       1   1   1   6     0     -74.420     1.259  -0.688   1.757   0.477
 C7   C6 #6      C13 #13    C15       1   1   1   1     0      50.264     0.508   0.103   0.681   0.332
 C7   C6 #6      C13 #13    H13       1   1   1   5     0     171.477     0.003   0.639  -0.630   0.264
 C7   N8 #8      C10 #10    C9        1  40   2   2     0       7.450     0.062   0.000   3.700   0.000
 N8   C7 #7      C6 #6      C13      40   1   1   1     0     165.919     0.039   0.000   0.000   0.300
 N8   C7 #7      C6 #6      H6       40   1   1   5     0     -67.325     0.011   0.000   0.000   0.300
 N8   C10 #10    N1 #1      H1       40   2  56  36     0      -0.359     0.000   0.000   4.800   0.000
 C9   C4 #4      N3 #3      H3        2   3  56  36     2     179.995     0.000   0.000   4.800   0.000
 C9   N5 #5      C6 #6      C13       2  34   1   1     0    -168.867     0.021   0.000   0.000   0.250
 C9   N5 #5      C6 #6      H6        2  34   1   5     0      72.404     0.025   0.000   0.000   0.250
 C9   C10 #10    N1 #1      H1        2   2  56  36     0     177.732     0.008   0.000   4.800   0.000
 C9   C10 #10    N8 #8      H8        2   2  40  28     0     158.807     0.344   0.000   3.756  -0.530
 C10  N1 #1      C2 #2      N11       2  56  57  56     0    -179.973     0.000   0.000   6.000   0.000
 C10  N8 #8      C7 #7      H71       2  40   1   5     0      89.875     0.124   0.000   0.000   0.250
 C10  N8 #8      C7 #7      H72       2  40   1   5     0    -153.219     0.104   0.000   0.000   0.250
 C10  C9 #9      C4 #4      O12       2   2   3   7     1    -179.363     0.000   0.362   1.978   0.000
 C10  C9 #9      N5 #5      H51       2   2  34  36     0     -93.877     0.000   0.000   0.000   0.000
 C10  C9 #9      N5 #5      H52       2   2  34  36     0     150.098     0.000   0.000   0.000   0.000
 N11  C2 #2      N1 #1      H1       56  57  56  36     0       1.822     0.111   0.000   4.688   0.107
 N11  C2 #2      N3 #3      H3       56  57  56  36     0      -0.096     0.107   0.000   4.688   0.107
 O12  C4 #4      N3 #3      H3        7   3  56  36     0      -0.377     0.000   0.000   4.800   0.000
 C13  C6 #6      N5 #5      H51       1   1  34  36     0     -46.002     0.024   0.000   0.000   0.187
 C13  C6 #6      N5 #5      H52       1   1  34  36     0      65.147     0.003   0.000   0.000   0.187
 C13  C6 #6      C7 #7      H71       1   1   1   5     0      45.808     0.253   0.639  -0.630   0.264
 C13  C6 #6      C7 #7      H72       1   1   1   5     0     -73.656    -0.138   0.639  -0.630   0.264
 C13  C15 #15    O16 #16    H16       1   1   6  21     0     167.931     0.035   0.000   0.270   0.237
 C13  C15 #15    C17 #17    H171      1   1   1   5     0     -60.586    -0.002   0.639  -0.630   0.264
 C13  C15 #15    C17 #17    H172      1   1   1   5     0      61.013    -0.008   0.639  -0.630   0.264
 C13  C15 #15    C17 #17    H173      1   1   1   5     0    -178.458     0.000   0.639  -0.630   0.264
 O14  C13 #13    C6 #6      H6        6   1   1   5     0     159.405     0.185  -0.654   1.072   0.279
 O14  C13 #13    C15 #15    O16       6   1   1   6     0     164.873     0.245   0.408   1.397   0.961
 O14  C13 #13    C15 #15    C17       6   1   1   1     0     -74.276     1.254  -0.688   1.757   0.477
 O14  C13 #13    C15 #15    H15       6   1   1   5     0      46.761     0.050  -0.654   1.072   0.279
 C15  C13 #13    C6 #6      H6        1   1   1   5     0     -75.911    -0.152   0.639  -0.630   0.264
 C15  C13 #13    O14 #14    H14       1   1   6  21     0      53.469     0.181   0.000   0.270   0.237
 O16  C15 #15    C13 #13    H13       6   1   1   5     0     -76.204     0.653  -0.654   1.072   0.279
 O16  C15 #15    C17 #17    H171      6   1   1   5     0      58.953     0.291  -0.654   1.072   0.279
 O16  C15 #15    C17 #17    H172      6   1   1   5     0    -179.448     0.000  -0.654   1.072   0.279
 O16  C15 #15    C17 #17    H173      6   1   1   5     0     -58.919     0.291  -0.654   1.072   0.279
 C17  C15 #15    C13 #13    H13       1   1   1   5     0      44.646     0.276   0.639  -0.630   0.264
 C17  C15 #15    O16 #16    H16       1   1   6  21     0      45.667     0.170   0.000   0.270   0.237
 H51  N5 #5      C6 #6      H6       36  34   1   5     0    -164.730     0.039   0.000   0.000   0.259
 H52  N5 #5      C6 #6      H6       36  34   1   5     0     -53.582     0.007   0.000   0.000   0.259
 H6   C6 #6      C7 #7      H71       5   1   1   5     0     172.565    -0.010   0.284  -1.386   0.314
 H6   C6 #6      C7 #7      H72       5   1   1   5     0      53.101    -0.649   0.284  -1.386   0.314
 H6   C6 #6      C13 #13    H13       5   1   1   5     0      45.302    -0.414   0.284  -1.386   0.314
 H71  C7 #7      N8 #8      H8        5   1  40  28     0     -62.317    -0.075   0.000  -0.097   0.203
 H72  C7 #7      N8 #8      H8        5   1  40  28     0      54.589    -0.060   0.000  -0.097   0.203
 H13  C13 #13    O14 #14    H14       5   1   6  21     0     -67.070     0.192   0.596  -0.276   0.346
 H13  C13 #13    C15 #15    H15       5   1   1   5     0     165.684    -0.038   0.284  -1.386   0.314
 H15  C15 #15    O16 #16    H16       5   1   6  21     0     -72.796     0.172   0.596  -0.276   0.346
 H15  C15 #15    C17 #17    H171      5   1   1   5     0     177.376    -0.001   0.284  -1.386   0.314
 H15  C15 #15    C17 #17    H172      5   1   1   5     0     -61.025    -0.850   0.284  -1.386   0.314
 H15  C15 #15    C17 #17    H173      5   1   1   5     0      59.504    -0.815   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.3750


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -69.408    23.812    56.761   -32.949   -97.332     4.112

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.750    1.886    3.068   -1.181  -65.509  3.846  0.068 
 N5 #5      N1 #1       3.662   -0.068    0.111   -0.178   41.745  3.791  0.071 
 N5 #5      C2 #2       4.202   -0.059    0.026   -0.084  -71.125  3.890  0.070 
 N5 #5      N3 #3       3.746   -0.071    0.083   -0.154   42.810  3.791  0.071 
 C6 #6      N1 #1       4.179   -0.054    0.021   -0.076  -32.377  3.819  0.068 
 C6 #6      C4 #4       3.847   -0.066    0.098   -0.164   28.887  3.961  0.068 
 C7 #7      N1 #1       3.705   -0.066    0.100   -0.166  -20.064  3.819  0.068 
 C7 #7      C4 #4       4.355   -0.053    0.020   -0.073   25.005  3.961  0.068 
 N8 #8      C2 #2       3.620   -0.051    0.173   -0.223  -70.769  3.890  0.070 
 N8 #8      N3 #3       4.128   -0.058    0.024   -0.081   59.376  3.791  0.071 
 N8 #8      C4 #4       3.743   -0.062    0.132   -0.194  -51.278  3.938  0.070 
 N8 #8      N5 #5       2.846    1.535    2.624   -1.088   56.722  3.890  0.072 
 C9 #9      C2 #2       2.761    3.124    4.700   -1.576   39.386  4.055  0.066 
 C9 #9      C7 #7       2.873    2.178    3.450   -1.273   11.650  4.075  0.067 
 C10 #10    N3 #3       2.767    2.412    3.743   -1.331  -30.627  3.975  0.064 
 C10 #10    C6 #6       2.829    2.572    3.976   -1.403   17.537  4.075  0.067 
 N11 #11    C4 #4       3.619   -0.056    0.146   -0.201  -58.960  3.846  0.068 
 N11 #11    C9 #9       4.095   -0.062    0.044   -0.106  -28.684  3.975  0.064 
 N11 #11    C10 #10     3.613   -0.027    0.212   -0.239  -26.485  3.975  0.064 
 O12 #12    N1 #1       3.967   -0.056    0.020   -0.076   38.619  3.592  0.073 
 O12 #12    C2 #2       3.512   -0.057    0.138   -0.195  -47.820  3.717  0.067 
 O12 #12    N5 #5       2.825    0.912    1.740   -0.828   37.483  3.717  0.070 
 O12 #12    C6 #6       4.294   -0.043    0.011   -0.054  -21.916  3.747  0.067 
 O12 #12    C10 #10     3.571   -0.029    0.193   -0.222  -15.799  3.916  0.061 
 C13 #13    N8 #8       3.873   -0.070    0.080   -0.150  -15.448  3.914  0.070 
 C13 #13    C9 #9       3.782   -0.046    0.170   -0.217    6.741  4.075  0.067 
 C13 #13    C10 #10     4.275   -0.061    0.036   -0.097    8.664  4.075  0.067 
 O14 #14    N5 #5       2.603    2.688    4.169   -1.481   48.447  3.742  0.071 
 O14 #14    C7 #7       3.089    0.260    0.757   -0.497  -19.915  3.771  0.068 
 O14 #14    N8 #8       4.254   -0.048    0.013   -0.061   45.601  3.742  0.071 
 O14 #14    C9 #9       3.901   -0.063    0.070   -0.133  -21.170  3.936  0.063 
 O14 #14    C10 #10     4.499   -0.041    0.011   -0.052  -20.006  3.936  0.063 
 C15 #15    N5 #5       3.869   -0.070    0.081   -0.151  -13.505  3.914  0.070 
 C15 #15    C7 #7       3.031    0.737    1.476   -0.739    8.353  3.938  0.068 
 C15 #15    N8 #8       4.472   -0.046    0.012   -0.058  -17.871  3.914  0.070 
 O16 #16    N5 #5       4.277   -0.047    0.012   -0.059   39.609  3.742  0.071 
 O16 #16    C6 #6       2.783    1.299    2.268   -0.969  -30.068  3.771  0.068 
 O16 #16    C7 #7       3.163    0.153    0.578   -0.426  -25.939  3.771  0.068 
 O16 #16    O14 #14     3.669   -0.073    0.051   -0.125   30.965  3.558  0.076 
 C17 #17    C6 #6       3.915   -0.068    0.073   -0.141    0.000  3.938  0.068 
 C17 #17    C7 #7       4.532   -0.043    0.011   -0.054    0.000  3.938  0.068 
 C17 #17    O14 #14     3.143    0.178    0.621   -0.443    0.000  3.771  0.068 
 H1 #18     N3 #3       3.209   -0.035    0.028   -0.063  -29.559  3.146  0.036 
 H1 #18     N8 #8       2.538   -0.017    0.024   -0.041  -37.641  2.602  0.017 
 H1 #18     C9 #9       3.248   -0.028    0.057   -0.085   12.589  3.403  0.031 
 H1 #18     N11 #11     2.493    0.252    0.578   -0.326  -42.609  3.146  0.036 
 H3 #19     N1 #1       3.239   -0.035    0.025   -0.059  -27.928  3.146  0.036 
 H3 #19     C9 #9       3.346   -0.031    0.039   -0.070   12.223  3.403  0.031 
 H3 #19     N11 #11     2.540    0.182    0.471   -0.289  -41.833  3.146  0.036 
 H3 #19     O12 #12     2.513   -0.018    0.013   -0.032  -24.925  2.443  0.019 
 H51 #20    C4 #4       2.968   -0.008    0.122   -0.131   33.373  3.299  0.033 
 H51 #20    C7 #7       2.805    0.041    0.223   -0.182   14.491  3.276  0.033 
 H51 #20    C10 #10     2.963    0.019    0.173   -0.154   14.990  3.403  0.031 
 H51 #20    C13 #13     2.468    0.486    0.900   -0.414   12.465  3.276  0.033 
 H51 #20    O14 #14     2.013    0.079    0.222   -0.142  -49.261  2.469  0.019 
 H52 #21    C4 #4       2.615    0.228    0.523   -0.296   37.794  3.299  0.033 
 H52 #21    C7 #7       3.433   -0.031    0.018   -0.049   11.875  3.276  0.033 
 H52 #21    C10 #10     3.239   -0.028    0.059   -0.086   13.733  3.403  0.031 
 H52 #21    O12 #12     2.508   -0.018    0.014   -0.032  -33.295  2.443  0.019 
 H52 #21    C13 #13     2.700    0.112    0.344   -0.232   11.412  3.276  0.033 
 H6 #22     N8 #8       2.823    0.208    0.477   -0.269    0.000  3.563  0.030 
 H6 #22     C9 #9       2.824    0.420    0.752   -0.332    0.000  3.793  0.025 
 H6 #22     C10 #10     3.093    0.103    0.288   -0.185    0.000  3.793  0.025 
 H6 #22     O14 #14     3.341   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H6 #22     C15 #15     2.988    0.081    0.269   -0.188    0.000  3.599  0.028 
 H6 #22     O16 #16     2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H6 #22     H51 #20     2.944   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H6 #22     H52 #21     2.393    0.025    0.141   -0.115    0.000  2.792  0.021 
 H71 #23    N5 #5       2.867    0.159    0.403   -0.244    0.000  3.563  0.030 
 H71 #23    C9 #9       3.294    0.017    0.140   -0.123    0.000  3.793  0.025 
 H71 #23    C10 #10     2.964    0.214    0.458   -0.243    0.000  3.793  0.025 
 H71 #23    C13 #13     2.757    0.327    0.642   -0.315    0.000  3.599  0.028 
 H71 #23    O14 #14     2.746    0.114    0.359   -0.245    0.000  3.325  0.035 
 H71 #23    C15 #15     3.141    0.015    0.151   -0.136    0.000  3.599  0.028 
 H71 #23    H51 #20     2.728   -0.021    0.028   -0.049    0.000  2.792  0.021 
 H71 #23    H6 #22      3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H72 #24    N5 #5       3.488   -0.029    0.039   -0.068    0.000  3.563  0.030 
 H72 #24    C9 #9       3.852   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H72 #24    C10 #10     3.311    0.013    0.132   -0.119    0.000  3.793  0.025 
 H72 #24    C13 #13     2.971    0.091    0.286   -0.195    0.000  3.599  0.028 
 H72 #24    C15 #15     2.852    0.195    0.449   -0.254    0.000  3.599  0.028 
 H72 #24    O16 #16     2.638    0.240    0.557   -0.317    0.000  3.325  0.035 
 H72 #24    H6 #22      2.511    0.039    0.168   -0.129    0.000  2.970  0.022 
 H8 #25     N1 #1       2.548    0.172    0.455   -0.283  -31.430  3.146  0.036 
 H8 #25     C6 #6       3.424   -0.031    0.019   -0.050   14.426  3.276  0.033 
 H8 #25     C9 #9       3.266   -0.029    0.053   -0.082   11.128  3.403  0.031 
 H8 #25     H1 #18      2.343   -0.004    0.084   -0.088   24.974  2.614  0.022 
 H8 #25     H71 #23     2.471    0.002    0.096   -0.094    0.000  2.792  0.021 
 H8 #25     H72 #24     2.427    0.014    0.119   -0.105    0.000  2.792  0.021 
 H111 #26   N1 #1       3.271   -0.034    0.022   -0.056  -27.664  3.146  0.036 
 H111 #26   N3 #3       2.571    0.144    0.411   -0.267  -36.756  3.146  0.036 
 H111 #26   H3 #19      2.375   -0.009    0.072   -0.081   27.732  2.614  0.022 
 H112 #27   N1 #1       2.592    0.122    0.376   -0.253  -34.768  3.146  0.036 
 H112 #27   N3 #3       3.250   -0.034    0.024   -0.058  -29.193  3.146  0.036 
 H112 #27   H1 #18      2.325    0.000    0.092   -0.093   28.313  2.614  0.022 
 H13 #28    N5 #5       2.731    0.345    0.678   -0.333    0.000  3.563  0.030 
 H13 #28    C7 #7       3.516   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H13 #28    O16 #16     2.775    0.089    0.318   -0.228    0.000  3.325  0.035 
 H13 #28    C17 #17     2.672    0.497    0.883   -0.385    0.000  3.599  0.028 
 H13 #28    H51 #20     2.861   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H13 #28    H52 #21     2.535   -0.009    0.070   -0.079    0.000  2.792  0.021 
 H13 #28    H6 #22      2.421    0.091    0.253   -0.163    0.000  2.970  0.022 
 H14 #29    N5 #5       3.528   -0.029    0.012   -0.041  -28.177  3.252  0.035 
 H14 #29    C6 #6       3.259   -0.033    0.035   -0.068   15.145  3.276  0.033 
 H14 #29    C15 #15     2.608    0.213    0.504   -0.290   10.494  3.276  0.033 
 H14 #29    C17 #17     2.766    0.063    0.261   -0.199    0.000  3.276  0.033 
 H14 #29    H13 #28     2.338    0.050    0.184   -0.134    0.000  2.792  0.021 
 H15 #30    C6 #6       2.950    0.106    0.310   -0.204    0.000  3.599  0.028 
 H15 #30    C7 #7       2.843    0.206    0.465   -0.259    0.000  3.599  0.028 
 H15 #30    O14 #14     2.663    0.205    0.503   -0.298    0.000  3.325  0.035 
 H15 #30    H71 #23     2.666   -0.004    0.083   -0.087    0.000  2.970  0.022 
 H15 #30    H72 #24     2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H15 #30    H13 #28     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #30    H14 #29     2.802   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H16 #31    C13 #13     3.242   -0.033    0.038   -0.071    8.473  3.276  0.033 
 H16 #31    C17 #17     2.472    0.475    0.885   -0.410    0.000  3.276  0.033 
 H16 #31    H15 #30     2.386    0.028    0.145   -0.118    0.000  2.792  0.021 
 H171 #32   C13 #13     2.805    0.254    0.536   -0.282    0.000  3.599  0.028 
 H171 #32   O14 #14     3.580   -0.030    0.014   -0.043    0.000  3.325  0.035 
 H171 #32   O16 #16     2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H171 #32   H13 #28     2.493    0.048    0.183   -0.135    0.000  2.970  0.022 
 H171 #32   H15 #30     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H171 #32   H16 #31     2.775   -0.021    0.023   -0.044    0.000  2.792  0.021 
 H172 #33   C13 #13     2.820    0.234    0.507   -0.273    0.000  3.599  0.028 
 H172 #33   O14 #14     2.893    0.022    0.197   -0.175    0.000  3.325  0.035 
 H172 #33   O16 #16     3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H172 #33   H13 #28     2.980   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H172 #33   H14 #29     2.219    0.141    0.329   -0.188    0.000  2.792  0.021 
 H172 #33   H15 #30     2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H173 #34   C13 #13     3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H173 #34   O16 #16     2.670    0.196    0.489   -0.293    0.000  3.325  0.035 
 H173 #34   H15 #30     2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H173 #34   H16 #31     2.307    0.067    0.213   -0.146    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIYPUW

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C1 #2         3    N1 #3        10    C2 #4        22
 C3 #5        22    H21 #6        5    H22 #7        5    H31 #8        5
 H32 #9        5    N1B #10      10    C2B #11      22    C3B #12      22
 H21B #13      5    H22B #14      5    H31B #15      5    H32B #16      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   C1 #2       CONN   N1 #3       NC=O   C2 #4       CR3R
 C3 #5       CR3R   H21 #6      HC     H22 #7      HC     H31 #8      HC  
 H32 #9      HC     N1B #10     NC=O   C2B #11     CR3R   C3B #12     CR3R
 H21B #13    HC     H22B #14    HC     H31B #15    HC     H32B #16    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C1 #2      0.690    N1 #3     -0.358    C2 #4     -0.051
 C3 #5     -0.051    H21 #6     0.100    H22 #7     0.100    H31 #8     0.100
 H32 #9     0.100    N1B #10   -0.358    C2B #11   -0.051    C3B #12   -0.051
 H21B #13   0.100    H22B #14   0.100    H31B #15   0.100    H32B #16   0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    H21 #6     0.000    H22 #7     0.000    H31 #8     0.000
 H32 #9     0.000    N1B #10    0.000    C2B #11    0.000    C3B #12    0.000
 H21B #13   0.000    H22B #14   0.000    H31B #15   0.000    H32B #16   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.27500
 
 Bond Stretching          1.51757
 Angle Bending            1.58082
 Out-of-Plane Bending    -8.05645
 Stretch-Bend            -0.94943
 Bond Torsion
     Rotatable Bonds     17.15935
     Ring Bonds           2.80351
     Total Torsion       19.96286
 Nonbonded
     vdW Repulsion       14.05297
     vdW Attraction      -8.45351
     Net vdW              5.59946
 Electrostatic            2.62017
 
     RMS gradient =  1.86E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          7    3     0      1.230    1.222    0.008     0.057    12.950
 C1 #2      N1 #3          3   10     0      1.403    1.369    0.034     0.457     5.829
 C1 #2      N1B #10        3   10     0      1.403    1.369    0.034     0.456     5.829
 N1 #3      C2 #4         10   22     0      1.435    1.418    0.017     0.101     4.970
 N1 #3      C3 #5         10   22     0      1.435    1.418    0.017     0.103     4.970
 C2 #4      C3 #5         22   22     0      1.484    1.499   -0.015     0.068     3.969
 C2 #4      H21 #6        22    5     0      1.080    1.082   -0.002     0.001     5.191
 C2 #4      H22 #7        22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #5      H31 #8        22    5     0      1.080    1.082   -0.002     0.001     5.191
 C3 #5      H32 #9        22    5     0      1.082    1.082    0.000     0.000     5.191
 N1B #10    C2B #11       10   22     0      1.435    1.418    0.017     0.102     4.970
 N1B #10    C3B #12       10   22     0      1.435    1.418    0.017     0.102     4.970
 C2B #11    C3B #12       22   22     0      1.484    1.499   -0.015     0.068     3.969
 C2B #11    H21B #13      22    5     0      1.080    1.082   -0.002     0.001     5.191
 C2B #11    H22B #14      22    5     0      1.082    1.082    0.000     0.000     5.191
 C3B #12    H31B #15      22    5     0      1.080    1.082   -0.002     0.001     5.191
 C3B #12    H32B #16      22    5     0      1.082    1.082    0.000     0.000     5.191

      TOTAL BOND STRAIN ENERGY =     1.5176


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     124.697    127.152     -2.455      0.122      0.907
 O1   C1 #2      N1B    7    3   10    0     124.698    127.152     -2.454      0.122      0.907
 N1   C1 #2      N1B   10    3   10    0     110.606    114.923     -4.317      0.679      1.612
 C1   N1 #3      C2     3   10   22    0     120.162    120.929     -0.767      0.013      0.975
 C1   N1 #3      C3     3   10   22    0     120.162    120.929     -0.767      0.013      0.975
 C2   N1 #3      C3    22   10   22    3      62.257     58.894      3.363      0.049      0.202
 N1   C2 #4      C3    10   22   22    3      58.875     60.603     -1.728      0.012      0.184
 N1   C2 #4      H21   10   22    5    0     113.310    113.806     -0.496      0.004      0.658
 N1   C2 #4      H22   10   22    5    0     115.539    113.806      1.733      0.043      0.658
 C3   C2 #4      H21   22   22    5    0     119.402    117.875      1.527      0.029      0.583
 C3   C2 #4      H22   22   22    5    0     119.170    117.875      1.295      0.021      0.583
 H21  C2 #4      H22    5   22    5    0     116.810    114.938      1.872      0.018      0.242
 N1   C3 #5      C2    10   22   22    3      58.869     60.603     -1.734      0.012      0.184
 N1   C3 #5      H31   10   22    5    0     113.305    113.806     -0.501      0.004      0.658
 N1   C3 #5      H32   10   22    5    0     115.531    113.806      1.725      0.042      0.658
 C2   C3 #5      H31   22   22    5    0     119.400    117.875      1.525      0.029      0.583
 C2   C3 #5      H32   22   22    5    0     119.167    117.875      1.292      0.021      0.583
 H31  C3 #5      H32    5   22    5    0     116.822    114.938      1.884      0.019      0.242
 C1   N1B #10    C2B    3   10   22    0     120.162    120.929     -0.767      0.013      0.975
 C1   N1B #10    C3B    3   10   22    0     120.162    120.929     -0.767      0.013      0.975
 C2B  N1B #10    C3B   22   10   22    3      62.255     58.894      3.361      0.049      0.202
 N1B  C2B #11    C3B   10   22   22    3      58.873     60.603     -1.730      0.012      0.184
 N1B  C2B #11    H21B  10   22    5    0     113.307    113.806     -0.499      0.004      0.658
 N1B  C2B #11    H22B  10   22    5    0     115.535    113.806      1.729      0.043      0.658
 C3B  C2B #11    H21B  22   22    5    0     119.405    117.875      1.530      0.030      0.583
 C3B  C2B #11    H22B  22   22    5    0     119.170    117.875      1.295      0.021      0.583
 H21B C2B #11    H22B   5   22    5    0     116.812    114.938      1.874      0.018      0.242
 N1B  C3B #12    C2B   10   22   22    3      58.872     60.603     -1.731      0.012      0.184
 N1B  C3B #12    H31B  10   22    5    0     113.307    113.806     -0.499      0.004      0.658
 N1B  C3B #12    H32B  10   22    5    0     115.535    113.806      1.729      0.043      0.658
 C2B  C3B #12    H31B  22   22    5    0     119.401    117.875      1.526      0.029      0.583
 C2B  C3B #12    H32B  22   22    5    0     119.166    117.875      1.291      0.021      0.583
 H31B C3B #12    H32B   5   22    5    0     116.819    114.938      1.881      0.019      0.242

     TOTAL ANGLE STRAIN ENERGY =     1.5808


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     124.697     -2.455      0.008     -0.038      0.771
 N1   C1 #2      O1    10    3    7    0     124.697     -2.455      0.034     -0.074      0.353
 O1   C1 #2      N1B    7    3   10    0     124.698     -2.454      0.008     -0.038      0.771
 N1B  C1 #2      O1    10    3    7    0     124.698     -2.454      0.034     -0.074      0.353
 N1   C1 #2      N1B   10    3   10    0     110.606     -4.317      0.034     -0.389      1.050
 N1B  C1 #2      N1    10    3   10    0     110.606     -4.317      0.034     -0.389      1.050
 C1   N1 #3      C2     3   10   22    0     120.162     -0.767      0.034     -0.020      0.300
 C2   N1 #3      C1    22   10    3    0     120.162     -0.767      0.017     -0.010      0.300
 C1   N1 #3      C3     3   10   22    0     120.162     -0.767      0.034     -0.020      0.300
 C3   N1 #3      C1    22   10    3    0     120.162     -0.767      0.017     -0.010      0.300
 C2   N1 #3      C3    22   10   22    5      62.257      3.363      0.017      0.043      0.300
 C3   N1 #3      C2    22   10   22    5      62.257      3.363      0.017      0.044      0.300
 N1   C2 #4      C3    10   22   22    5      58.875     -1.728      0.017     -0.022      0.300
 C3   C2 #4      N1    22   22   10    5      58.875     -1.728     -0.015      0.020      0.300
 N1   C2 #4      H21   10   22    5    0     113.310     -0.496      0.017     -0.006      0.300
 H21  C2 #4      N1     5   22   10    0     113.310     -0.496     -0.002      0.000      0.100
 N1   C2 #4      H22   10   22    5    0     115.539      1.733      0.017      0.022      0.300
 H22  C2 #4      N1     5   22   10    0     115.539      1.733      0.000      0.000      0.100
 C3   C2 #4      H21   22   22    5    0     119.402      1.527     -0.015     -0.006      0.108
 H21  C2 #4      C3     5   22   22    0     119.402      1.527     -0.002     -0.001      0.181
 C3   C2 #4      H22   22   22    5    0     119.170      1.295     -0.015     -0.005      0.108
 H22  C2 #4      C3     5   22   22    0     119.170      1.295      0.000      0.000      0.181
 H21  C2 #4      H22    5   22    5    0     116.810      1.872     -0.002     -0.002      0.254
 H22  C2 #4      H21    5   22    5    0     116.810      1.872      0.000      0.000      0.254
 N1   C3 #5      C2    10   22   22    5      58.869     -1.734      0.017     -0.023      0.300
 C2   C3 #5      N1    22   22   10    5      58.869     -1.734     -0.015      0.020      0.300
 N1   C3 #5      H31   10   22    5    0     113.305     -0.501      0.017     -0.007      0.300
 H31  C3 #5      N1     5   22   10    0     113.305     -0.501     -0.002      0.000      0.100
 N1   C3 #5      H32   10   22    5    0     115.531      1.725      0.017      0.022      0.300
 H32  C3 #5      N1     5   22   10    0     115.531      1.725      0.000      0.000      0.100
 C2   C3 #5      H31   22   22    5    0     119.400      1.525     -0.015     -0.006      0.108
 H31  C3 #5      C2     5   22   22    0     119.400      1.525     -0.002     -0.001      0.181
 C2   C3 #5      H32   22   22    5    0     119.167      1.292     -0.015     -0.005      0.108
 H32  C3 #5      C2     5   22   22    0     119.167      1.292      0.000      0.000      0.181
 H31  C3 #5      H32    5   22    5    0     116.822      1.884     -0.002     -0.002      0.254
 H32  C3 #5      H31    5   22    5    0     116.822      1.884      0.000      0.000      0.254
 C1   N1B #10    C2B    3   10   22    0     120.162     -0.767      0.034     -0.020      0.300
 C2B  N1B #10    C1    22   10    3    0     120.162     -0.767      0.017     -0.010      0.300
 C1   N1B #10    C3B    3   10   22    0     120.162     -0.767      0.034     -0.020      0.300
 C3B  N1B #10    C1    22   10    3    0     120.162     -0.767      0.017     -0.010      0.300
 C2B  N1B #10    C3B   22   10   22    5      62.255      3.361      0.017      0.043      0.300
 C3B  N1B #10    C2B   22   10   22    5      62.255      3.361      0.017      0.044      0.300
 N1B  C2B #11    C3B   10   22   22    5      58.873     -1.730      0.017     -0.022      0.300
 C3B  C2B #11    N1B   22   22   10    5      58.873     -1.730     -0.015      0.020      0.300
 N1B  C2B #11    H21B  10   22    5    0     113.307     -0.499      0.017     -0.006      0.300
 H21B C2B #11    N1B    5   22   10    0     113.307     -0.499     -0.002      0.000      0.100
 N1B  C2B #11    H22B  10   22    5    0     115.535      1.729      0.017      0.022      0.300
 H22B C2B #11    N1B    5   22   10    0     115.535      1.729      0.000      0.000      0.100
 C3B  C2B #11    H21B  22   22    5    0     119.405      1.530     -0.015     -0.006      0.108
 H21B C2B #11    C3B    5   22   22    0     119.405      1.530     -0.002     -0.001      0.181
 C3B  C2B #11    H22B  22   22    5    0     119.170      1.295     -0.015     -0.005      0.108
 H22B C2B #11    C3B    5   22   22    0     119.170      1.295      0.000      0.000      0.181
 H21B C2B #11    H22B   5   22    5    0     116.812      1.874     -0.002     -0.002      0.254
 H22B C2B #11    H21B   5   22    5    0     116.812      1.874      0.000      0.000      0.254
 N1B  C3B #12    C2B   10   22   22    5      58.872     -1.731      0.017     -0.022      0.300
 C2B  C3B #12    N1B   22   22   10    5      58.872     -1.731     -0.015      0.020      0.300
 N1B  C3B #12    H31B  10   22    5    0     113.307     -0.499      0.017     -0.006      0.300
 H31B C3B #12    N1B    5   22   10    0     113.307     -0.499     -0.002      0.000      0.100
 N1B  C3B #12    H32B  10   22    5    0     115.535      1.729      0.017      0.022      0.300
 H32B C3B #12    N1B    5   22   10    0     115.535      1.729      0.000      0.000      0.100
 C2B  C3B #12    H31B  22   22    5    0     119.401      1.526     -0.015     -0.006      0.108
 H31B C3B #12    C2B    5   22   22    0     119.401      1.526     -0.002     -0.001      0.181
 C2B  C3B #12    H32B  22   22    5    0     119.166      1.291     -0.015     -0.005      0.108
 H32B C3B #12    C2B    5   22   22    0     119.166      1.291      0.000      0.000      0.181
 H31B C3B #12    H32B   5   22    5    0     116.819      1.881     -0.002     -0.002      0.254
 H32B C3B #12    H31B   5   22    5    0     116.819      1.881      0.000      0.000      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9494


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   N1B #10        7  3 10 10         0.000       0.000      0.113
 O1   C1   N1B  N1 #3          7  3 10 10         0.000       0.000      0.113
 N1   C1   N1B  O1 #1         10  3 10  7         0.000       0.000      0.113
 C1   N1   C2   C3 #5          3 10 22 22       -55.970      -1.374     -0.020
 C1   N1   C3   C2 #4          3 10 22 22        55.970      -1.373     -0.020
 C2   N1   C3   C1 #2         22 10 22  3       -54.058      -1.281     -0.020
 C1   N1B  C2B  C3B #12        3 10 22 22       -55.970      -1.373     -0.020
 C1   N1B  C3B  C2B #11        3 10 22 22        55.969      -1.373     -0.020
 C2B  N1B  C3B  C1 #2         22 10 22  3       -54.059      -1.281     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -8.0565


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      N1 #3      C2        7   3  10  22     0     -36.717     2.145   0.000   6.000   0.000
 O1   C1 #2      N1 #3      C3        7   3  10  22     0      36.723     2.145   0.000   6.000   0.000
 O1   C1 #2      N1B #10    C2B       7   3  10  22     0     -36.720     2.145   0.000   6.000   0.000
 O1   C1 #2      N1B #10    C3B       7   3  10  22     0      36.719     2.145   0.000   6.000   0.000
 C1   N1 #3      C2 #4      C3        3  10  22  22     0     110.545     0.000   0.000   0.000   0.000
 C1   N1 #3      C2 #4      H21       3  10  22   5     0    -138.091     0.000   0.000   0.000   0.000
 C1   N1 #3      C2 #4      H22       3  10  22   5     0       0.515     0.000   0.000   0.000   0.000
 C1   N1 #3      C3 #5      C2        3  10  22  22     0    -110.546     0.000   0.000   0.000   0.000
 C1   N1 #3      C3 #5      H31       3  10  22   5     0     138.092     0.000   0.000   0.000   0.000
 C1   N1 #3      C3 #5      H32       3  10  22   5     0      -0.518     0.000   0.000   0.000   0.000
 C1   N1B #10    C2B #11    C3B       3  10  22  22     0     110.544     0.000   0.000   0.000   0.000
 C1   N1B #10    C2B #11    H21B      3  10  22   5     0    -138.087     0.000   0.000   0.000   0.000
 C1   N1B #10    C2B #11    H22B      3  10  22   5     0       0.514     0.000   0.000   0.000   0.000
 C1   N1B #10    C3B #12    C2B       3  10  22  22     0    -110.545     0.000   0.000   0.000   0.000
 C1   N1B #10    C3B #12    H31B      3  10  22   5     0     138.092     0.000   0.000   0.000   0.000
 C1   N1B #10    C3B #12    H32B      3  10  22   5     0      -0.519     0.000   0.000   0.000   0.000
 N1   C1 #2      N1B #10    C2B      10   3  10  22     0     143.282     2.145   0.000   6.000   0.000
 N1   C1 #2      N1B #10    C3B      10   3  10  22     0    -143.279     2.145   0.000   6.000   0.000
 N1   C2 #4      C3 #5      H31      10  22  22   5     0     100.963     0.182   0.000   0.000   0.236
 N1   C2 #4      C3 #5      H32      10  22  22   5     0    -103.859     0.196   0.000   0.000   0.236
 N1   C3 #5      C2 #4      H21      10  22  22   5     0    -100.971     0.182   0.000   0.000   0.236
 N1   C3 #5      C2 #4      H22      10  22  22   5     0     103.869     0.196   0.000   0.000   0.236
 C2   N1 #3      C1 #2      N1B      22  10   3  10     0     143.281     2.145   0.000   6.000   0.000
 C2   N1 #3      C3 #5      H31      22  10  22   5     0    -111.363     0.000   0.000   0.000   0.000
 C2   N1 #3      C3 #5      H32      22  10  22   5     0     110.028     0.000   0.000   0.000   0.000
 C3   N1 #3      C1 #2      N1B      22  10   3  10     0    -143.279     2.145   0.000   6.000   0.000
 C3   N1 #3      C2 #4      H21      22  10  22   5     0     111.364     0.000   0.000   0.000   0.000
 C3   N1 #3      C2 #4      H22      22  10  22   5     0    -110.030     0.000   0.000   0.000   0.000
 H21  C2 #4      C3 #5      H31       5  22  22   5     0      -0.008     0.236   0.000   0.000   0.236
 H21  C2 #4      C3 #5      H32       5  22  22   5     0     155.170     0.086   0.000   0.000   0.236
 H22  C2 #4      C3 #5      H31       5  22  22   5     0    -155.168     0.086   0.000   0.000   0.236
 H22  C2 #4      C3 #5      H32       5  22  22   5     0       0.011     0.236   0.000   0.000   0.236
 N1B  C2B #11    C3B #12    H31B     10  22  22   5     0     100.967     0.182   0.000   0.000   0.236
 N1B  C2B #11    C3B #12    H32B     10  22  22   5     0    -103.865     0.196   0.000   0.000   0.236
 N1B  C3B #12    C2B #11    H21B     10  22  22   5     0    -100.966     0.182   0.000   0.000   0.236
 N1B  C3B #12    C2B #11    H22B     10  22  22   5     0     103.864     0.196   0.000   0.000   0.236
 C2B  N1B #10    C3B #12    H31B     22  10  22   5     0    -111.363     0.000   0.000   0.000   0.000
 C2B  N1B #10    C3B #12    H32B     22  10  22   5     0     110.026     0.000   0.000   0.000   0.000
 C3B  N1B #10    C2B #11    H21B     22  10  22   5     0     111.368     0.000   0.000   0.000   0.000
 C3B  N1B #10    C2B #11    H22B     22  10  22   5     0    -110.031     0.000   0.000   0.000   0.000
 H21B C2B #11    C3B #12    H31B      5  22  22   5     0       0.001     0.236   0.000   0.000   0.236
 H21B C2B #11    C3B #12    H32B      5  22  22   5     0     155.169     0.086   0.000   0.000   0.236
 H22B C2B #11    C3B #12    H31B      5  22  22   5     0    -155.170     0.086   0.000   0.000   0.236
 H22B C2B #11    C3B #12    H32B      5  22  22   5     0      -0.001     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    19.9629


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.379     5.599    14.053    -8.454     2.620    17.159

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       2.920    0.668    1.363   -0.695    2.438  3.776  0.066 
 C3 #5      O1 #1       2.920    0.668    1.363   -0.695    2.438  3.776  0.066 
 H21 #6     C1 #2       3.293   -0.010    0.094   -0.104    5.141  3.633  0.027 
 H22 #7     O1 #1       2.648    0.183    0.473   -0.290   -7.015  3.280  0.036 
 H22 #7     C1 #2       2.617    0.703    1.160   -0.457    6.442  3.633  0.027 
 H31 #8     C1 #2       3.292   -0.010    0.094   -0.104    5.141  3.633  0.027 
 H31 #8     H21 #6      2.545    0.026    0.144   -0.118    0.960  2.970  0.022 
 H31 #8     H22 #7      3.139   -0.019    0.011   -0.030    0.781  2.970  0.022 
 H32 #9     O1 #1       2.648    0.183    0.473   -0.290   -7.015  3.280  0.036 
 H32 #9     C1 #2       2.617    0.703    1.160   -0.457    6.443  3.633  0.027 
 H32 #9     H21 #6      3.139   -0.019    0.011   -0.030    0.781  2.970  0.022 
 H32 #9     H22 #7      2.539    0.028    0.148   -0.120    0.962  2.970  0.022 
 N1B #10    C2 #4       3.568   -0.026    0.239   -0.265    1.257  3.938  0.070 
 N1B #10    C3 #5       3.568   -0.026    0.239   -0.265    1.257  3.938  0.070 
 N1B #10    H22 #7      3.850   -0.025    0.011   -0.036   -3.048  3.563  0.030 
 N1B #10    H32 #9      3.850   -0.025    0.011   -0.036   -3.048  3.563  0.030 
 C2B #11    O1 #1       2.920    0.668    1.363   -0.695    2.438  3.776  0.066 
 C2B #11    N1 #3       3.568   -0.026    0.239   -0.265    1.257  3.938  0.070 
 C3B #12    O1 #1       2.920    0.668    1.363   -0.695    2.438  3.776  0.066 
 C3B #12    N1 #3       3.568   -0.026    0.239   -0.265    1.257  3.938  0.070 
 H21B #13   C1 #2       3.292   -0.010    0.094   -0.104    5.141  3.633  0.027 
 H22B #14   O1 #1       2.648    0.183    0.473   -0.290   -7.015  3.280  0.036 
 H22B #14   C1 #2       2.617    0.703    1.160   -0.457    6.443  3.633  0.027 
 H22B #14   N1 #3       3.850   -0.025    0.011   -0.036   -3.048  3.563  0.030 
 H31B #15   C1 #2       3.292   -0.010    0.094   -0.104    5.141  3.633  0.027 
 H31B #15   H21B #13    2.545    0.026    0.144   -0.118    0.960  2.970  0.022 
 H31B #15   H22B #14    3.139   -0.019    0.011   -0.030    0.781  2.970  0.022 
 H32B #16   O1 #1       2.648    0.183    0.473   -0.290   -7.015  3.280  0.036 
 H32B #16   C1 #2       2.617    0.703    1.160   -0.457    6.443  3.633  0.027 
 H32B #16   N1 #3       3.850   -0.025    0.011   -0.036   -3.048  3.563  0.030 
 H32B #16   H21B #13    3.139   -0.019    0.011   -0.030    0.781  2.970  0.022 
 H32B #16   H22B #14    2.539    0.028    0.148   -0.120    0.962  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DIZPUX

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    N1 #2        34    C1 #3         1    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    C6 #8         1
 C7 #9         2    C8 #10        2    C9 #11        3    C10 #12       1
 H11 #13      36    H12 #14      36    H1 #15        5    H21 #16       5
 H22 #17       5    H31 #18       5    H32 #19       5    H4 #20        5
 H51 #21       5    H52 #22       5    H61 #23       5    H62 #24       5
 H7 #25        5    H101 #26      5    H102 #27      5    H103 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   N1 #2       NR+    C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     C6 #8       CR  
 C7 #9       C=C    C8 #10      C=C    C9 #11      C=OR   C10 #12     CR  
 H11 #13     HNR+   H12 #14     HNR+   H1 #15      HC     H21 #16     HC  
 H22 #17     HC     H31 #18     HC     H32 #19     HC     H4 #20      HC  
 H51 #21     HC     H52 #22     HC     H61 #23     HC     H62 #24     HC  
 H7 #25      HC     H101 #26    HC     H102 #27    HC     H103 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    N1 #2     -0.906    C1 #3      0.641    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.503    C5 #7      0.000    C6 #8      0.138
 C7 #9     -0.288    C8 #10    -0.124    C9 #11     0.495    C10 #12    0.061
 H11 #13    0.450    H12 #14    0.450    H1 #15     0.000    H21 #16    0.000
 H22 #17    0.000    H31 #18    0.000    H32 #19    0.000    H4 #20     0.000
 H51 #21    0.000    H52 #22    0.000    H61 #23    0.000    H62 #24    0.000
 H7 #25     0.150    H101 #26   0.000    H102 #27   0.000    H103 #28   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      1.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 H11 #13    0.000    H12 #14    0.000    H1 #15     0.000    H21 #16    0.000
 H22 #17    0.000    H31 #18    0.000    H32 #19    0.000    H4 #20     0.000
 H51 #21    0.000    H52 #22    0.000    H61 #23    0.000    H62 #24    0.000
 H7 #25     0.000    H101 #26   0.000    H102 #27   0.000    H103 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.74056
 
 Bond Stretching          2.00561
 Angle Bending            9.81083
 Out-of-Plane Bending     0.01554
 Stretch-Bend             0.02077
 Bond Torsion
     Rotatable Bonds     -1.06641
     Ring Bonds           1.08984
     Total Torsion        0.02343
 Nonbonded
     vdW Repulsion       44.39511
     vdW Attraction     -27.35226
     Net vdW             17.04285
 Electrostatic          -19.17847
 
     RMS gradient =  1.49E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C9 #11         7    3     0      1.230    1.222    0.008     0.061    12.950
 N1 #2      C1 #3         34    1     0      1.502    1.480    0.022     0.128     3.844
 N1 #2      C4 #6         34    1     0      1.490    1.480    0.010     0.027     3.844
 N1 #2      H11 #13       34   36     0      1.029    1.028    0.001     0.000     6.163
 N1 #2      H12 #14       34   36     0      1.029    1.028    0.001     0.000     6.163
 C1 #3      C2 #4          1    1     0      1.536    1.508    0.028     0.227     4.258
 C1 #3      C8 #10         1    2     0      1.510    1.482    0.028     0.247     4.539
 C1 #3      H1 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      C3 #5          1    1     0      1.528    1.508    0.020     0.118     4.258
 C2 #4      H21 #16        1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #4      H22 #17        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #5      C4 #6          1    1     0      1.520    1.508    0.012     0.047     4.258
 C3 #5      H31 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #5      H32 #19        1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #6      C5 #7          1    1     0      1.530    1.508    0.022     0.148     4.258
 C4 #6      H4 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #7      C6 #8          1    1     0      1.533    1.508    0.025     0.179     4.258
 C5 #7      H51 #21        1    5     0      1.098    1.093    0.005     0.009     4.766
 C5 #7      H52 #22        1    5     0      1.098    1.093    0.005     0.009     4.766
 C6 #8      C7 #9          1    2     0      1.505    1.482    0.023     0.164     4.539
 C6 #8      H61 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #8      H62 #24        1    5     0      1.098    1.093    0.005     0.010     4.766
 C7 #9      C8 #10         2    2     0      1.348    1.333    0.015     0.154     9.505
 C7 #9      H7 #25         2    5     0      1.091    1.083    0.008     0.023     5.170
 C8 #10     C9 #11         2    3     1      1.503    1.468    0.035     0.367     4.565
 C9 #11     C10 #12        3    1     0      1.507    1.492    0.015     0.066     4.190
 C10 #12    H101 #26       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #12    H102 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #12    H103 #28       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.0056


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C4     1   34    1    0     106.866    112.251     -5.385      0.569      0.862
 C1   N1 #2      H11    1   34   36    0     108.662    111.206     -2.544      0.083      0.576
 C1   N1 #2      H12    1   34   36    0     111.130    111.206     -0.076      0.000      0.576
 C4   N1 #2      H11    1   34   36    0     110.352    111.206     -0.854      0.009      0.576
 C4   N1 #2      H12    1   34   36    0     113.687    111.206      2.481      0.076      0.576
 H11  N1 #2      H12   36   34   36    0     106.088    107.787     -1.699      0.037      0.578
 N1   C1 #3      C2    34    1    1    0     103.338    106.493     -3.155      0.263      1.179
 N1   C1 #3      C8    34    1    2    0     111.077    111.817     -0.740      0.013      1.066
 N1   C1 #3      H1    34    1    5    0     105.487    106.224     -0.737      0.010      0.872
 C2   C1 #3      C8     1    1    2    0     113.458    109.445      4.013      0.253      0.736
 C2   C1 #3      H1     1    1    5    0     109.444    110.549     -1.105      0.017      0.636
 C8   C1 #3      H1     2    1    5    0     113.291    110.292      2.999      0.122      0.632
 C1   C2 #4      C3     1    1    1    0     106.737    109.608     -2.871      0.157      0.851
 C1   C2 #4      H21    1    1    5    0     112.736    110.549      2.187      0.066      0.636
 C1   C2 #4      H22    1    1    5    0     110.210    110.549     -0.339      0.002      0.636
 C3   C2 #4      H21    1    1    5    0     111.394    110.549      0.845      0.010      0.636
 C3   C2 #4      H22    1    1    5    0     109.508    110.549     -1.041      0.015      0.636
 H21  C2 #4      H22    5    1    5    0     106.266    108.836     -2.570      0.076      0.516
 C2   C3 #5      C4     1    1    1    0     106.125    109.608     -3.483      0.232      0.851
 C2   C3 #5      H31    1    1    5    0     112.394    110.549      1.845      0.047      0.636
 C2   C3 #5      H32    1    1    5    0     108.903    110.549     -1.646      0.038      0.636
 C4   C3 #5      H31    1    1    5    0     113.037    110.549      2.488      0.085      0.636
 C4   C3 #5      H32    1    1    5    0     109.534    110.549     -1.015      0.014      0.636
 H31  C3 #5      H32    5    1    5    0     106.799    108.836     -2.037      0.048      0.516
 N1   C4 #6      C3    34    1    1    0     102.689    106.493     -3.804      0.384      1.179
 N1   C4 #6      C5    34    1    1    0     110.047    106.493      3.554      0.318      1.179
 N1   C4 #6      H4    34    1    5    0     106.871    106.224      0.647      0.008      0.872
 C3   C4 #6      C5     1    1    1    0     115.627    109.608      6.019      0.647      0.851
 C3   C4 #6      H4     1    1    5    0     111.571    110.549      1.022      0.014      0.636
 C5   C4 #6      H4     1    1    5    0     109.512    110.549     -1.037      0.015      0.636
 C4   C5 #7      C6     1    1    1    0     117.625    109.608      8.017      1.132      0.851
 C4   C5 #7      H51    1    1    5    0     107.612    110.549     -2.937      0.123      0.636
 C4   C5 #7      H52    1    1    5    0     109.122    110.549     -1.427      0.029      0.636
 C6   C5 #7      H51    1    1    5    0     107.119    110.549     -3.430      0.168      0.636
 C6   C5 #7      H52    1    1    5    0     108.947    110.549     -1.602      0.036      0.636
 H51  C5 #7      H52    5    1    5    0     105.767    108.836     -3.069      0.109      0.516
 C5   C6 #8      C7     1    1    2    0     117.248    109.445      7.803      0.929      0.736
 C5   C6 #8      H61    1    1    5    0     110.732    110.549      0.183      0.000      0.636
 C5   C6 #8      H62    1    1    5    0     106.809    110.549     -3.740      0.200      0.636
 C7   C6 #8      H61    2    1    5    0     108.915    110.292     -1.377      0.027      0.632
 C7   C6 #8      H62    2    1    5    0     107.150    110.292     -3.142      0.140      0.632
 H61  C6 #8      H62    5    1    5    0     105.237    108.836     -3.599      0.150      0.516
 C6   C7 #9      C8     1    2    2    0     126.845    122.141      4.704      0.315      0.672
 C6   C7 #9      H7     1    2    5    0     113.061    120.108     -7.047      0.509      0.446
 C8   C7 #9      H7     2    2    5    0     120.078    121.004     -0.926      0.010      0.535
 C1   C8 #10     C7     1    2    2    0     124.986    122.141      2.845      0.117      0.672
 C1   C8 #10     C9     1    2    3    1     114.072    116.104     -2.032      0.064      0.698
 C7   C8 #10     C9     2    2    3    1     120.934    111.297      9.637      1.035      0.545
 O1   C9 #11     C8     7    3    2    1     118.133    122.623     -4.490      0.427      0.936
 O1   C9 #11     C10    7    3    1    0     121.406    124.410     -3.004      0.189      0.938
 C8   C9 #11     C10    2    3    1    1     120.447    116.853      3.594      0.305      1.106
 C9   C10 #12    H101   3    1    5    0     109.104    108.385      0.719      0.007      0.650
 C9   C10 #12    H102   3    1    5    0     109.991    108.385      1.606      0.036      0.650
 C9   C10 #12    H103   3    1    5    0     110.508    108.385      2.123      0.063      0.650
 H101 C10 #12    H102   5    1    5    0     108.803    108.836     -0.033      0.000      0.516
 H101 C10 #12    H103   5    1    5    0     107.573    108.836     -1.263      0.018      0.516
 H102 C10 #12    H103   5    1    5    0     110.798    108.836      1.962      0.043      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.8108


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C4     1   34    1    0     106.866     -5.385      0.022     -0.060      0.202
 C4   N1 #2      C1     1   34    1    0     106.866     -5.385      0.010     -0.027      0.202
 C1   N1 #2      H11    1   34   36    0     108.662     -2.544      0.022     -0.022      0.160
 H11  N1 #2      C1    36   34    1    0     108.662     -2.544      0.001      0.000     -0.009
 C1   N1 #2      H12    1   34   36    0     111.130     -0.076      0.022     -0.001      0.160
 H12  N1 #2      C1    36   34    1    0     111.130     -0.076      0.001      0.000     -0.009
 C4   N1 #2      H11    1   34   36    0     110.352     -0.854      0.010     -0.003      0.160
 H11  N1 #2      C4    36   34    1    0     110.352     -0.854      0.001      0.000     -0.009
 C4   N1 #2      H12    1   34   36    0     113.687      2.481      0.010      0.010      0.160
 H12  N1 #2      C4    36   34    1    0     113.687      2.481      0.001      0.000     -0.009
 H11  N1 #2      H12   36   34   36    0     106.088     -1.699      0.001      0.000      0.087
 H12  N1 #2      H11   36   34   36    0     106.088     -1.699      0.001      0.000      0.087
 N1   C1 #3      C2    34    1    1    0     103.338     -3.155      0.022     -0.076      0.436
 C2   C1 #3      N1     1    1   34    0     103.338     -3.155      0.028     -0.052      0.236
 N1   C1 #3      C8    34    1    2    0     111.077     -0.740      0.022     -0.012      0.300
 C8   C1 #3      N1     2    1   34    0     111.077     -0.740      0.028     -0.016      0.300
 N1   C1 #3      H1    34    1    5    0     105.487     -0.737      0.022     -0.014      0.342
 H1   C1 #3      N1     5    1   34    0     105.487     -0.737      0.001      0.000     -0.003
 C2   C1 #3      C8     1    1    2    0     113.458      4.013      0.028      0.038      0.136
 C8   C1 #3      C2     2    1    1    0     113.458      4.013      0.028      0.056      0.197
 C2   C1 #3      H1     1    1    5    0     109.444     -1.105      0.028     -0.018      0.227
 H1   C1 #3      C2     5    1    1    0     109.444     -1.105      0.001      0.000      0.070
 C8   C1 #3      H1     2    1    5    0     113.291      2.999      0.028      0.050      0.234
 H1   C1 #3      C8     5    1    2    0     113.291      2.999      0.001      0.000      0.088
 C1   C2 #4      C3     1    1    1    0     106.737     -2.871      0.028     -0.042      0.206
 C3   C2 #4      C1     1    1    1    0     106.737     -2.871      0.020     -0.030      0.206
 C1   C2 #4      H21    1    1    5    0     112.736      2.187      0.028      0.035      0.227
 H21  C2 #4      C1     5    1    1    0     112.736      2.187      0.003      0.001      0.070
 C1   C2 #4      H22    1    1    5    0     110.210     -0.339      0.028     -0.005      0.227
 H22  C2 #4      C1     5    1    1    0     110.210     -0.339      0.004      0.000      0.070
 C3   C2 #4      H21    1    1    5    0     111.394      0.845      0.020      0.010      0.227
 H21  C2 #4      C3     5    1    1    0     111.394      0.845      0.003      0.000      0.070
 C3   C2 #4      H22    1    1    5    0     109.508     -1.041      0.020     -0.012      0.227
 H22  C2 #4      C3     5    1    1    0     109.508     -1.041      0.004     -0.001      0.070
 H21  C2 #4      H22    5    1    5    0     106.266     -2.570      0.003     -0.002      0.115
 H22  C2 #4      H21    5    1    5    0     106.266     -2.570      0.004     -0.003      0.115
 C2   C3 #5      C4     1    1    1    0     106.125     -3.483      0.020     -0.036      0.206
 C4   C3 #5      C2     1    1    1    0     106.125     -3.483      0.012     -0.023      0.206
 C2   C3 #5      H31    1    1    5    0     112.394      1.845      0.020      0.021      0.227
 H31  C3 #5      C2     5    1    1    0     112.394      1.845      0.002      0.000      0.070
 C2   C3 #5      H32    1    1    5    0     108.903     -1.646      0.020     -0.019      0.227
 H32  C3 #5      C2     5    1    1    0     108.903     -1.646      0.004     -0.001      0.070
 C4   C3 #5      H31    1    1    5    0     113.037      2.488      0.012      0.018      0.227
 H31  C3 #5      C4     5    1    1    0     113.037      2.488      0.002      0.001      0.070
 C4   C3 #5      H32    1    1    5    0     109.534     -1.015      0.012     -0.007      0.227
 H32  C3 #5      C4     5    1    1    0     109.534     -1.015      0.004     -0.001      0.070
 H31  C3 #5      H32    5    1    5    0     106.799     -2.037      0.002     -0.001      0.115
 H32  C3 #5      H31    5    1    5    0     106.799     -2.037      0.004     -0.003      0.115
 N1   C4 #6      C3    34    1    1    0     102.689     -3.804      0.010     -0.042      0.436
 C3   C4 #6      N1     1    1   34    0     102.689     -3.804      0.012     -0.028      0.236
 N1   C4 #6      C5    34    1    1    0     110.047      3.554      0.010      0.039      0.436
 C5   C4 #6      N1     1    1   34    0     110.047      3.554      0.022      0.047      0.236
 N1   C4 #6      H4    34    1    5    0     106.871      0.647      0.010      0.006      0.342
 H4   C4 #6      N1     5    1   34    0     106.871      0.647      0.002      0.000     -0.003
 C3   C4 #6      C5     1    1    1    0     115.627      6.019      0.012      0.039      0.206
 C5   C4 #6      C3     1    1    1    0     115.627      6.019      0.022      0.070      0.206
 C3   C4 #6      H4     1    1    5    0     111.571      1.022      0.012      0.007      0.227
 H4   C4 #6      C3     5    1    1    0     111.571      1.022      0.002      0.000      0.070
 C5   C4 #6      H4     1    1    5    0     109.512     -1.037      0.022     -0.013      0.227
 H4   C4 #6      C5     5    1    1    0     109.512     -1.037      0.002      0.000      0.070
 C4   C5 #7      C6     1    1    1    0     117.625      8.017      0.022      0.093      0.206
 C6   C5 #7      C4     1    1    1    0     117.625      8.017      0.025      0.103      0.206
 C4   C5 #7      H51    1    1    5    0     107.612     -2.937      0.022     -0.038      0.227
 H51  C5 #7      C4     5    1    1    0     107.612     -2.937      0.005     -0.003      0.070
 C4   C5 #7      H52    1    1    5    0     109.122     -1.427      0.022     -0.018      0.227
 H52  C5 #7      C4     5    1    1    0     109.122     -1.427      0.005     -0.001      0.070
 C6   C5 #7      H51    1    1    5    0     107.119     -3.430      0.025     -0.048      0.227
 H51  C5 #7      C6     5    1    1    0     107.119     -3.430      0.005     -0.003      0.070
 C6   C5 #7      H52    1    1    5    0     108.947     -1.602      0.025     -0.023      0.227
 H52  C5 #7      C6     5    1    1    0     108.947     -1.602      0.005     -0.001      0.070
 H51  C5 #7      H52    5    1    5    0     105.767     -3.069      0.005     -0.005      0.115
 H52  C5 #7      H51    5    1    5    0     105.767     -3.069      0.005     -0.005      0.115
 C5   C6 #8      C7     1    1    2    0     117.248      7.803      0.025      0.066      0.136
 C7   C6 #8      C5     2    1    1    0     117.248      7.803      0.023      0.089      0.197
 C5   C6 #8      H61    1    1    5    0     110.732      0.183      0.025      0.003      0.227
 H61  C6 #8      C5     5    1    1    0     110.732      0.183      0.003      0.000      0.070
 C5   C6 #8      H62    1    1    5    0     106.809     -3.740      0.025     -0.053      0.227
 H62  C6 #8      C5     5    1    1    0     106.809     -3.740      0.005     -0.004      0.070
 C7   C6 #8      H61    2    1    5    0     108.915     -1.377      0.023     -0.019      0.234
 H61  C6 #8      C7     5    1    2    0     108.915     -1.377      0.003     -0.001      0.088
 C7   C6 #8      H62    2    1    5    0     107.150     -3.142      0.023     -0.042      0.234
 H62  C6 #8      C7     5    1    2    0     107.150     -3.142      0.005     -0.004      0.088
 H61  C6 #8      H62    5    1    5    0     105.237     -3.599      0.003     -0.003      0.115
 H62  C6 #8      H61    5    1    5    0     105.237     -3.599      0.005     -0.006      0.115
 C6   C7 #9      C8     1    2    2    0     126.845      4.704      0.023      0.055      0.203
 C8   C7 #9      C6     2    2    1    0     126.845      4.704      0.015      0.037      0.207
 C6   C7 #9      H7     1    2    5    0     113.061     -7.047      0.023     -0.087      0.215
 H7   C7 #9      C6     5    2    1    0     113.061     -7.047      0.008     -0.018      0.128
 C8   C7 #9      H7     2    2    5    0     120.078     -0.926      0.015     -0.007      0.207
 H7   C7 #9      C8     5    2    2    0     120.078     -0.926      0.008     -0.003      0.157
 C1   C8 #10     C7     1    2    2    0     124.986      2.845      0.028      0.041      0.203
 C7   C8 #10     C1     2    2    1    0     124.986      2.845      0.015      0.023      0.207
 C1   C8 #10     C9     1    2    3    2     114.072     -2.032      0.028     -0.035      0.244
 C9   C8 #10     C1     3    2    1    2     114.072     -2.032      0.035     -0.052      0.292
 C7   C8 #10     C9     2    2    3    2     120.934      9.637      0.015      0.057      0.155
 C9   C8 #10     C7     3    2    2    2     120.934      9.637      0.035      0.094      0.112
 O1   C9 #11     C8     7    3    2    1     118.133     -4.490      0.008     -0.073      0.794
 C8   C9 #11     O1     2    3    7    1     118.133     -4.490      0.035     -0.083      0.214
 O1   C9 #11     C10    7    3    1    0     121.406     -3.004      0.008     -0.053      0.856
 C10  C9 #11     O1     1    3    7    0     121.406     -3.004      0.015     -0.017      0.154
 C8   C9 #11     C10    2    3    1    2     120.447      3.594      0.035      0.128      0.409
 C10  C9 #11     C8     1    3    2    2     120.447      3.594      0.015      0.033      0.246
 C9   C10 #12    H101   3    1    5    0     109.104      0.719      0.015      0.004      0.157
 H101 C10 #12    C9     5    1    3    0     109.104      0.719      0.001      0.000      0.115
 C9   C10 #12    H102   3    1    5    0     109.991      1.606      0.015      0.009      0.157
 H102 C10 #12    C9     5    1    3    0     109.991      1.606      0.000      0.000      0.115
 C9   C10 #12    H103   3    1    5    0     110.508      2.123      0.015      0.013      0.157
 H103 C10 #12    C9     5    1    3    0     110.508      2.123      0.000      0.000      0.115
 H101 C10 #12    H102   5    1    5    0     108.803     -0.033      0.001      0.000      0.115
 H102 C10 #12    H101   5    1    5    0     108.803     -0.033      0.000      0.000      0.115
 H101 C10 #12    H103   5    1    5    0     107.573     -1.263      0.001      0.000      0.115
 H103 C10 #12    H101   5    1    5    0     107.573     -1.263      0.000      0.000      0.115
 H102 C10 #12    H103   5    1    5    0     110.798      1.962      0.000      0.000      0.115
 H103 C10 #12    H102   5    1    5    0     110.798      1.962      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0208


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C6   C7   C8   H7 #25         1  2  2  5         1.336       0.001      0.013
 C6   C7   H7   C8 #10         1  2  5  2        -1.162       0.000      0.013
 C8   C7   H7   C6 #8          2  2  5  1         1.236       0.000      0.013
 C1   C8   C7   C9 #11         1  2  2  3         0.940       0.001      0.026
 C1   C8   C9   C7 #9          1  2  3  2        -0.843       0.000      0.026
 C7   C8   C9   C1 #3          2  2  3  1         0.898       0.000      0.026
 O1   C9   C8   C10 #12        7  3  2  1         1.168       0.004      0.138
 O1   C9   C10  C8 #10         7  3  1  2        -1.206       0.004      0.138
 C8   C9   C10  O1 #1          2  3  1  7         1.194       0.004      0.138

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0155


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C9 #11     C8 #10     C1        7   3   2   1     1      16.127    -0.501  -0.401   2.028  -0.318
 O1   C9 #11     C8 #10     C7        7   3   2   2     1    -162.890     0.179   0.362   1.978   0.000
 O1   C9 #11     C10 #12    H101      7   3   1   5     0     -15.820     0.800   0.659  -1.407   0.308
 O1   C9 #11     C10 #12    H102      7   3   1   5     0     103.454    -0.824   0.659  -1.407   0.308
 O1   C9 #11     C10 #12    H103      7   3   1   5     0    -133.898    -0.361   0.659  -1.407   0.308
 N1   C1 #3      C2 #4      C3       34   1   1   1     5     -14.335     1.446   0.200  -0.800   1.500
 N1   C1 #3      C2 #4      H21      34   1   1   5     0    -136.952     0.073   0.692  -0.530   0.278
 N1   C1 #3      C2 #4      H22      34   1   1   5     0     104.500    -0.003   0.692  -0.530   0.278
 N1   C1 #3      C8 #10     C7       34   1   2   2     0      56.875    -0.004   0.000   0.000  -0.650
 N1   C1 #3      C8 #10     C9       34   1   2   3     2    -122.095     0.000   0.000   0.000   0.000
 N1   C4 #6      C3 #5      C2       34   1   1   1     5      28.487     0.815   0.200  -0.800   1.500
 N1   C4 #6      C3 #5      H31      34   1   1   5     0     152.121     0.048   0.692  -0.530   0.278
 N1   C4 #6      C3 #5      H32      34   1   1   5     0     -88.926    -0.046   0.692  -0.530   0.278
 N1   C4 #6      C5 #7      C6       34   1   1   1     0     -70.407     0.099  -0.647   0.550   0.590
 N1   C4 #6      C5 #7      H51      34   1   1   5     0     168.614     0.010   0.692  -0.530   0.278
 N1   C4 #6      C5 #7      H52      34   1   1   5     0      54.296     0.205   0.692  -0.530   0.278
 C1   N1 #2      C4 #6      C3        1  34   1   1     5     -38.719     0.055   0.000   0.000   0.198
 C1   N1 #2      C4 #6      C5        1  34   1   1     0      84.929     0.092   0.000   0.000   0.250
 C1   N1 #2      C4 #6      H4        1  34   1   5     0    -156.241     0.084   0.000   0.000   0.247
 C1   C2 #4      C3 #5      C4        1   1   1   1     5      -8.734     1.199   0.144  -0.547   1.126
 C1   C2 #4      C3 #5      H31       1   1   1   5     0    -132.769    -0.001   0.639  -0.630   0.264
 C1   C2 #4      C3 #5      H32       1   1   1   5     0     109.100    -0.105   0.639  -0.630   0.264
 C1   C8 #10     C7 #9      C6        1   2   2   1     0       1.077    -0.399  -0.403  12.000   0.000
 C1   C8 #10     C7 #9      H7        1   2   2   5     0     179.532     0.001   0.000  12.000   0.000
 C1   C8 #10     C9 #11     C10       1   2   3   1     1    -165.227     0.209   0.136   1.798   0.630
 C2   C1 #3      N1 #2      C4        1   1  34   1     5      33.175     0.083   0.000   0.000   0.198
 C2   C1 #3      N1 #2      H11       1   1  34  36     0     -85.902     0.074   0.000   0.000   0.187
 C2   C1 #3      N1 #2      H12       1   1  34  36     0     157.732     0.057   0.000   0.000   0.187
 C2   C1 #3      C8 #10     C7        1   1   2   2     0     -59.022    -0.173  -0.494   0.274  -0.630
 C2   C1 #3      C8 #10     C9        1   1   2   3     2     122.008     0.000   0.000   0.000   0.000
 C2   C3 #5      C4 #6      C5        1   1   1   1     0     -91.362     0.909   0.103   0.681   0.332
 C2   C3 #5      C4 #6      H4        1   1   1   5     0     142.624     0.015   0.639  -0.630   0.264
 C3   C2 #4      C1 #3      C8        1   1   1   2     0     106.048     0.807  -0.295   0.438   0.584
 C3   C2 #4      C1 #3      H1        1   1   1   5     0    -126.342    -0.022   0.639  -0.630   0.264
 C3   C4 #6      N1 #2      H11       1   1  34  36     0      79.256     0.044   0.000   0.000   0.187
 C3   C4 #6      N1 #2      H12       1   1  34  36     0    -161.700     0.040   0.000   0.000   0.187
 C3   C4 #6      C5 #7      C6        1   1   1   1     0      45.339     0.479   0.103   0.681   0.332
 C3   C4 #6      C5 #7      H51       1   1   1   5     0     -75.639    -0.151   0.639  -0.630   0.264
 C3   C4 #6      C5 #7      H52       1   1   1   5     0     170.042     0.004   0.639  -0.630   0.264
 C4   N1 #2      C1 #3      C8        1  34   1   2     0     -88.818     0.117   0.000   0.000   0.250
 C4   N1 #2      C1 #3      H1        1  34   1   5     0     148.055     0.136   0.000   0.000   0.247
 C4   C3 #5      C2 #4      H21       1   1   1   5     0     114.720    -0.075   0.639  -0.630   0.264
 C4   C3 #5      C2 #4      H22       1   1   1   5     0    -128.026    -0.016   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      C7        1   1   1   2     0      60.404     0.111  -0.295   0.438   0.584
 C4   C5 #7      C6 #8      H61       1   1   1   5     0     -65.386    -0.063   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      H62       1   1   1   5     0    -179.459     0.000   0.639  -0.630   0.264
 C5   C4 #6      N1 #2      H11       1   1  34  36     0    -157.096     0.060   0.000   0.000   0.187
 C5   C4 #6      N1 #2      H12       1   1  34  36     0     -38.051     0.055   0.000   0.000   0.187
 C5   C4 #6      C3 #5      H31       1   1   1   5     0      32.272     0.526   0.639  -0.630   0.264
 C5   C4 #6      C3 #5      H32       1   1   1   5     0     151.225     0.017   0.639  -0.630   0.264
 C5   C6 #8      C7 #9      C8        1   1   2   2     0     -45.130    -0.374  -0.494   0.274  -0.630
 C5   C6 #8      C7 #9      H7        1   1   2   5     0     136.323     0.307   0.075   0.000   0.358
 C6   C5 #7      C4 #6      H4        1   1   1   5     0     172.394     0.002   0.639  -0.630   0.264
 C6   C7 #9      C8 #10     C9        1   2   2   3     0     179.981     0.000   0.000  12.000   0.000
 C7   C6 #8      C5 #7      H51       2   1   1   5     0    -178.363     0.000   0.321  -0.411   0.144
 C7   C6 #8      C5 #7      H52       2   1   1   5     0     -64.386    -0.102   0.321  -0.411   0.144
 C7   C8 #10     C1 #3      H1        2   2   1   5     0     175.396    -0.010   0.501  -0.410  -0.535
 C7   C8 #10     C9 #11     C10       2   2   3   1     1      15.756    -0.613  -0.325   1.553  -0.487
 C8   C1 #3      N1 #2      H11       2   1  34  36     0     152.105     0.111   0.000   0.000   0.250
 C8   C1 #3      N1 #2      H12       2   1  34  36     0      35.739     0.088   0.000   0.000   0.250
 C8   C1 #3      C2 #4      H21       2   1   1   5     0     -16.569     0.399   0.321  -0.411   0.144
 C8   C1 #3      C2 #4      H22       2   1   1   5     0    -135.117    -0.035   0.321  -0.411   0.144
 C8   C7 #9      C6 #8      H61       2   2   1   5     0      81.554    -0.267   0.501  -0.410  -0.535
 C8   C7 #9      C6 #8      H62       2   2   1   5     0    -165.087    -0.096   0.501  -0.410  -0.535
 C8   C9 #11     C10 #12    H101      2   3   1   5     2     165.580     0.016   0.000   0.000   0.115
 C8   C9 #11     C10 #12    H102      2   3   1   5     2     -75.146     0.017   0.000   0.000   0.115
 C8   C9 #11     C10 #12    H103      2   3   1   5     2      47.501     0.012   0.000   0.000   0.115
 C9   C8 #10     C1 #3      H1        3   2   1   5     2      -3.575    -0.107   0.000   0.000  -0.108
 C9   C8 #10     C7 #9      H7        3   2   2   5     0      -1.563     0.009   0.000  12.000   0.000
 H11  N1 #2      C1 #3      H1       36  34   1   5     0      28.977     0.136   0.000   0.000   0.259
 H11  N1 #2      C4 #6      H4       36  34   1   5     0     -38.266     0.075   0.000   0.000   0.259
 H12  N1 #2      C1 #3      H1       36  34   1   5     0     -87.389     0.112   0.000   0.000   0.259
 H12  N1 #2      C4 #6      H4       36  34   1   5     0      80.778     0.069   0.000   0.000   0.259
 H1   C1 #3      C2 #4      H21       5   1   1   5     0     111.040    -0.819   0.284  -1.386   0.314
 H1   C1 #3      C2 #4      H22       5   1   1   5     0      -7.507     0.561   0.284  -1.386   0.314
 H21  C2 #4      C3 #5      H31       5   1   1   5     0      -9.315     0.542   0.284  -1.386   0.314
 H21  C2 #4      C3 #5      H32       5   1   1   5     0    -127.446    -0.516   0.284  -1.386   0.314
 H22  C2 #4      C3 #5      H31       5   1   1   5     0     107.939    -0.873   0.284  -1.386   0.314
 H22  C2 #4      C3 #5      H32       5   1   1   5     0     -10.193     0.531   0.284  -1.386   0.314
 H31  C3 #5      C4 #6      H4        5   1   1   5     0     -93.743    -1.060   0.284  -1.386   0.314
 H32  C3 #5      C4 #6      H4        5   1   1   5     0      25.210     0.215   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H51       5   1   1   5     0      51.416    -0.601   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H52       5   1   1   5     0     -62.902    -0.890   0.284  -1.386   0.314
 H51  C5 #7      C6 #8      H61       5   1   1   5     0      55.847    -0.724   0.284  -1.386   0.314
 H51  C5 #7      C6 #8      H62       5   1   1   5     0     -58.225    -0.784   0.284  -1.386   0.314
 H52  C5 #7      C6 #8      H61       5   1   1   5     0     169.824    -0.019   0.284  -1.386   0.314
 H52  C5 #7      C6 #8      H62       5   1   1   5     0      55.751    -0.721   0.284  -1.386   0.314
 H61  C6 #8      C7 #9      H7        5   1   2   5     0     -96.993    -0.313  -0.523  -0.228   0.208
 H62  C6 #8      C7 #9      H7        5   1   2   5     0      16.365    -0.358  -0.523  -0.228   0.208

   TOTAL TORSION STRAIN ENERGY =     0.0234


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.202    17.043    44.395   -27.352   -19.178    -1.066

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #2      O1 #1       3.743   -0.070    0.064   -0.133   45.206  3.717  0.070 
 C1 #3      O1 #1       2.736    1.450    2.467   -1.017  -32.670  3.747  0.067 
 C2 #4      O1 #1       3.970   -0.060    0.031   -0.091    0.000  3.747  0.067 
 C5 #7      C1 #3       3.126    0.459    1.065   -0.606    0.000  3.938  0.068 
 C5 #7      C2 #4       3.309    0.145    0.566   -0.420    0.000  3.938  0.068 
 C6 #8      N1 #2       3.178    0.317    0.857   -0.540   -9.659  3.914  0.070 
 C6 #8      C1 #3       3.117    0.482    1.100   -0.618    6.969  3.938  0.068 
 C6 #8      C2 #4       3.250    0.222    0.694   -0.472    0.000  3.938  0.068 
 C6 #8      C3 #5       3.084    0.571    1.233   -0.662    0.000  3.938  0.068 
 C7 #9      O1 #1       3.552   -0.024    0.206   -0.230   11.359  3.916  0.061 
 C7 #9      N1 #2       3.076    0.907    1.719   -0.813   20.800  4.055  0.068 
 C7 #9      C2 #4       3.160    0.652    1.344   -0.692    0.000  4.075  0.067 
 C7 #9      C3 #5       3.637   -0.005    0.274   -0.279    0.000  4.075  0.067 
 C7 #9      C4 #6       3.230    0.463    1.064   -0.601  -11.009  4.075  0.067 
 C8 #10     C3 #5       3.439    0.128    0.529   -0.401    0.000  4.075  0.067 
 C8 #10     C4 #6       3.174    0.609    1.282   -0.673   -4.811  4.075  0.067 
 C8 #10     C5 #7       3.168    0.626    1.306   -0.680    0.000  4.075  0.067 
 C9 #11     N1 #2       3.603   -0.037    0.212   -0.249  -30.550  3.938  0.070 
 C9 #11     C2 #4       3.660   -0.044    0.183   -0.227    0.000  3.961  0.068 
 C9 #11     C4 #6       4.578   -0.042    0.010   -0.052   17.849  3.961  0.068 
 C9 #11     C6 #8       3.919   -0.068    0.078   -0.145    4.290  3.961  0.068 
 C10 #12    C1 #3       3.919   -0.068    0.072   -0.140    2.454  3.938  0.068 
 C10 #12    C6 #8       4.471   -0.046    0.013   -0.059    0.619  3.938  0.068 
 C10 #12    C7 #9       2.982    1.416    2.419   -1.004   -1.444  4.075  0.067 
 H11 #13    C2 #4       2.784    0.052    0.242   -0.190    0.000  3.276  0.033 
 H11 #13    C3 #5       2.713    0.101    0.326   -0.225    0.000  3.276  0.033 
 H11 #13    C5 #7       3.344   -0.032    0.025   -0.058    0.000  3.276  0.033 
 H11 #13    C8 #10      3.317   -0.031    0.043   -0.074   -4.121  3.403  0.031 
 H12 #14    C2 #4       3.282   -0.033    0.032   -0.065    0.000  3.276  0.033 
 H12 #14    C3 #5       3.278   -0.033    0.033   -0.066    0.000  3.276  0.033 
 H12 #14    C5 #7       2.592    0.237    0.539   -0.302    0.000  3.276  0.033 
 H12 #14    C6 #8       3.287   -0.033    0.032   -0.065    6.189  3.276  0.033 
 H12 #14    C7 #9       3.034   -0.002    0.130   -0.132  -13.962  3.403  0.031 
 H12 #14    C8 #10      2.559    0.471    0.868   -0.397   -5.318  3.403  0.031 
 H12 #14    C9 #11      3.499   -0.029    0.015   -0.044   20.823  3.299  0.033 
 H1 #15     O1 #1       2.280    1.380    2.136   -0.757    0.000  3.280  0.036 
 H1 #15     C3 #5       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H1 #15     C4 #6       3.263   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H1 #15     C7 #9       3.437   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H1 #15     C9 #11      2.583    0.819    1.316   -0.498    0.000  3.633  0.027 
 H1 #15     H11 #13     2.184    0.181    0.388   -0.208    0.000  2.792  0.021 
 H1 #15     H12 #14     2.574   -0.013    0.059   -0.072    0.000  2.792  0.021 
 H21 #16    N1 #2       3.261   -0.016    0.090   -0.106    0.000  3.563  0.030 
 H21 #16    C4 #6       3.153    0.011    0.144   -0.133    0.000  3.599  0.028 
 H21 #16    C5 #7       3.620   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H21 #16    C6 #8       3.106    0.026    0.172   -0.146    0.000  3.599  0.028 
 H21 #16    C7 #9       2.977    0.200    0.436   -0.237    0.000  3.793  0.025 
 H21 #16    C8 #10      2.610    1.040    1.588   -0.548    0.000  3.793  0.025 
 H21 #16    C9 #11      3.646   -0.027    0.026   -0.054    0.000  3.633  0.027 
 H21 #16    H1 #15      2.869   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H22 #17    N1 #2       3.010    0.055    0.233   -0.178    0.000  3.563  0.030 
 H22 #17    C4 #6       3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H22 #17    C8 #10      3.366    0.001    0.108   -0.107    0.000  3.793  0.025 
 H22 #17    H1 #15      2.283    0.240    0.477   -0.237    0.000  2.970  0.022 
 H31 #18    N1 #2       3.301   -0.020    0.078   -0.098    0.000  3.563  0.030 
 H31 #18    C1 #3       3.303   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H31 #18    C5 #7       2.717    0.400    0.746   -0.346    0.000  3.599  0.028 
 H31 #18    C6 #8       2.999    0.074    0.257   -0.184    0.000  3.599  0.028 
 H31 #18    C7 #9       3.857   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H31 #18    C8 #10      3.975   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H31 #18    H21 #16     2.351    0.154    0.350   -0.197    0.000  2.970  0.022 
 H31 #18    H22 #17     2.842   -0.020    0.038   -0.057    0.000  2.970  0.022 
 H32 #19    N1 #2       2.834    0.195    0.458   -0.263    0.000  3.563  0.030 
 H32 #19    C1 #3       3.106    0.025    0.172   -0.146    0.000  3.599  0.028 
 H32 #19    C5 #7       3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H32 #19    H11 #13     2.796   -0.021    0.021   -0.042    0.000  2.792  0.021 
 H32 #19    H21 #16     2.936   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H32 #19    H22 #17     2.257    0.281    0.536   -0.255    0.000  2.970  0.022 
 H4 #20     C1 #3       3.310   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H4 #20     C2 #4       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H4 #20     C6 #8       3.534   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H4 #20     H11 #13     2.265    0.097    0.262   -0.164    0.000  2.792  0.021 
 H4 #20     H12 #14     2.570   -0.013    0.060   -0.073    0.000  2.792  0.021 
 H4 #20     H31 #18     2.778   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H4 #20     H32 #19     2.334    0.172    0.379   -0.206    0.000  2.970  0.022 
 H51 #21    N1 #2       3.400   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H51 #21    C3 #5       2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 H51 #21    C7 #9       3.489   -0.015    0.070   -0.085    0.000  3.793  0.025 
 H51 #21    H31 #18     2.732   -0.013    0.062   -0.074    0.000  2.970  0.022 
 H51 #21    H4 #20      2.404    0.104    0.274   -0.170    0.000  2.970  0.022 
 H52 #22    N1 #2       2.666    0.478    0.867   -0.389    0.000  3.563  0.030 
 H52 #22    C1 #3       3.555   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H52 #22    C3 #5       3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H52 #22    C7 #9       2.884    0.319    0.609   -0.290    0.000  3.793  0.025 
 H52 #22    C8 #10      3.447   -0.010    0.081   -0.092    0.000  3.793  0.025 
 H52 #22    H12 #14     2.354    0.042    0.170   -0.128    0.000  2.792  0.021 
 H52 #22    H4 #20      2.501    0.044    0.175   -0.132    0.000  2.970  0.022 
 H61 #23    N1 #2       3.692   -0.028    0.019   -0.047    0.000  3.563  0.030 
 H61 #23    C1 #3       3.392   -0.023    0.059   -0.083    0.000  3.599  0.028 
 H61 #23    C2 #4       3.027    0.059    0.232   -0.173    0.000  3.599  0.028 
 H61 #23    C3 #5       2.858    0.189    0.439   -0.250    0.000  3.599  0.028 
 H61 #23    C4 #6       2.941    0.112    0.321   -0.208    0.000  3.599  0.028 
 H61 #23    C8 #10      3.006    0.172    0.394   -0.222    0.000  3.793  0.025 
 H61 #23    H21 #16     2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H61 #23    H31 #18     2.454    0.069    0.218   -0.149    0.000  2.970  0.022 
 H61 #23    H51 #21     2.446    0.074    0.227   -0.152    0.000  2.970  0.022 
 H61 #23    H52 #22     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H62 #24    C4 #6       3.514   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H62 #24    C8 #10      3.378   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H62 #24    H51 #21     2.402    0.106    0.277   -0.171    0.000  2.970  0.022 
 H62 #24    H52 #22     2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H7 #25     C1 #3       3.519   -0.028    0.037   -0.065    6.712  3.599  0.028 
 H7 #25     C5 #7       3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H7 #25     C9 #11      2.690    0.505    0.889   -0.384    6.744  3.633  0.027 
 H7 #25     C10 #12     2.599    0.698    1.158   -0.460    1.147  3.599  0.028 
 H7 #25     H61 #23     2.751   -0.015    0.056   -0.071    0.000  2.970  0.022 
 H7 #25     H62 #24     2.275    0.251    0.494   -0.242    0.000  2.970  0.022 
 H101 #26   O1 #1       2.523    0.399    0.796   -0.397    0.000  3.280  0.036 
 H101 #26   C7 #9       4.045   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H101 #26   C8 #10      3.499   -0.016    0.068   -0.083    0.000  3.793  0.025 
 H102 #27   O1 #1       3.003   -0.019    0.109   -0.129    0.000  3.280  0.036 
 H102 #27   C7 #9       3.067    0.121    0.316   -0.195    0.000  3.793  0.025 
 H102 #27   C8 #10      3.005    0.172    0.395   -0.223    0.000  3.793  0.025 
 H102 #27   H7 #25      2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H103 #28   O1 #1       3.170   -0.035    0.056   -0.090    0.000  3.280  0.036 
 H103 #28   C7 #9       2.904    0.289    0.567   -0.277    0.000  3.793  0.025 
 H103 #28   C8 #10      2.822    0.425    0.758   -0.333    0.000  3.793  0.025 
 H103 #28   H7 #25      2.412    0.098    0.265   -0.167    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DMEOXA01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         1    O1 #3         7    O2 #4         6
 H1 #5         5    H2 #6         5    H3 #7         5    C1B #8        3
 O1B #9        7    O2B #10       6    C2B #11       1    H1B #12       5
 H2B #13       5    H3B #14       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       COO    C2 #2       CR     O1 #3       O=CO   O2 #4       OC=O
 H1 #5       HC     H2 #6       HC     H3 #7       HC     C1B #8      COO 
 O1B #9      O=CO   O2B #10     OC=O   C2B #11     CR     H1B #12     HC  
 H2B #13     HC     H3B #14     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.720    C2 #2      0.280    O1 #3     -0.570    O2 #4     -0.430
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    C1B #8     0.720
 O1B #9    -0.570    O2B #10   -0.430    C2B #11    0.280    H1B #12    0.000
 H2B #13    0.000    H3B #14    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    C1B #8     0.000
 O1B #9     0.000    O2B #10    0.000    C2B #11    0.000    H1B #12    0.000
 H2B #13    0.000    H3B #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     53.54773
 
 Bond Stretching          1.12164
 Angle Bending            5.47548
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.20917
 Bond Torsion
     Rotatable Bonds     -0.44358
     Ring Bonds           0.00000
     Total Torsion       -0.44358
 Nonbonded
     vdW Repulsion       16.39101
     vdW Attraction      -8.32569
     Net vdW              8.06532
 Electrostatic           39.53804
 
     RMS gradient =  2.09E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #3          3    7     0      1.219    1.222   -0.003     0.008    12.950
 C1 #1      O2 #4          3    6     0      1.353    1.355   -0.002     0.002     5.801
 C1 #1      C1B #8         3    3     1      1.550    1.489    0.061     1.045     4.418
 C2 #2      O2 #4          1    6     0      1.427    1.418    0.009     0.027     5.047
 C2 #2      H1 #5          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #2      H2 #6          1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #2      H3 #7          1    5     0      1.095    1.093    0.002     0.001     4.766
 C1B #8     O1B #9         3    7     0      1.219    1.222   -0.003     0.008    12.950
 C1B #8     O2B #10        3    6     0      1.353    1.355   -0.002     0.002     5.801
 O2B #10    C2B #11        6    1     0      1.427    1.418    0.009     0.027     5.047
 C2B #11    H1B #12        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2B #11    H2B #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2B #11    H3B #14        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.1216


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      O2     7    3    6    0     126.455    124.425      2.030      0.103      1.155
 O1   C1 #1      C1B    7    3    3    1     123.845    117.024      6.821      0.893      0.919
 O2   C1 #1      C1B    6    3    3    1     109.700    103.030      6.670      0.869      0.935
 O2   C2 #2      H1     6    1    5    0     108.085    108.577     -0.492      0.004      0.781
 O2   C2 #2      H2     6    1    5    0     110.533    108.577      1.956      0.065      0.781
 O2   C2 #2      H3     6    1    5    0     110.533    108.577      1.956      0.065      0.781
 H1   C2 #2      H2     5    1    5    0     108.432    108.836     -0.404      0.002      0.516
 H1   C2 #2      H3     5    1    5    0     108.433    108.836     -0.403      0.002      0.516
 H2   C2 #2      H3     5    1    5    0     110.736    108.836      1.900      0.040      0.516
 C1   O2 #4      C2     3    6    1    0     114.044    108.055      5.989      0.695      0.923
 C1   C1B #8     O1B    3    3    7    1     123.845    117.024      6.821      0.893      0.919
 C1   C1B #8     O2B    3    3    6    1     109.700    103.030      6.670      0.869      0.935
 O1B  C1B #8     O2B    7    3    6    0     126.455    124.425      2.030      0.103      1.155
 C1B  O2B #10    C2B    3    6    1    0     114.044    108.055      5.989      0.695      0.923
 O2B  C2B #11    H1B    6    1    5    0     108.085    108.577     -0.492      0.004      0.781
 O2B  C2B #11    H2B    6    1    5    0     110.533    108.577      1.956      0.065      0.781
 O2B  C2B #11    H3B    6    1    5    0     110.533    108.577      1.956      0.065      0.781
 H1B  C2B #11    H2B    5    1    5    0     108.432    108.836     -0.404      0.002      0.516
 H1B  C2B #11    H3B    5    1    5    0     108.433    108.836     -0.403      0.002      0.516
 H2B  C2B #11    H3B    5    1    5    0     110.736    108.836      1.900      0.040      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.4755


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      O2     7    3    6    0     126.455      2.030     -0.003     -0.009      0.578
 O2   C1 #1      O1     6    3    7    0     126.455      2.030     -0.002     -0.005      0.494
 O1   C1 #1      C1B    7    3    3    1     123.845      6.821     -0.003     -0.044      0.866
 C1B  C1 #1      O1     3    3    7    1     123.845      6.821      0.061     -0.097     -0.093
 O2   C1 #1      C1B    6    3    3    1     109.700      6.670     -0.002     -0.023      0.668
 C1B  C1 #1      O2     3    3    6    1     109.700      6.670      0.061      0.067      0.066
 O2   C2 #2      H1     6    1    5    0     108.085     -0.492      0.009     -0.005      0.436
 H1   C2 #2      O2     5    1    6    0     108.085     -0.492      0.001      0.000      0.013
 O2   C2 #2      H2     6    1    5    0     110.533      1.956      0.009      0.019      0.436
 H2   C2 #2      O2     5    1    6    0     110.533      1.956      0.002      0.000      0.013
 O2   C2 #2      H3     6    1    5    0     110.533      1.956      0.009      0.019      0.436
 H3   C2 #2      O2     5    1    6    0     110.533      1.956      0.002      0.000      0.013
 H1   C2 #2      H2     5    1    5    0     108.432     -0.404      0.001      0.000      0.115
 H2   C2 #2      H1     5    1    5    0     108.432     -0.404      0.002      0.000      0.115
 H1   C2 #2      H3     5    1    5    0     108.433     -0.403      0.001      0.000      0.115
 H3   C2 #2      H1     5    1    5    0     108.433     -0.403      0.002      0.000      0.115
 H2   C2 #2      H3     5    1    5    0     110.736      1.900      0.002      0.001      0.115
 H3   C2 #2      H2     5    1    5    0     110.736      1.900      0.002      0.001      0.115
 C1   O2 #4      C2     3    6    1    0     114.044      5.989     -0.002     -0.008      0.252
 C2   O2 #4      C1     1    6    3    0     114.044      5.989      0.009     -0.020     -0.153
 C1   C1B #8     O1B    3    3    7    1     123.845      6.821      0.061     -0.097     -0.093
 O1B  C1B #8     C1     7    3    3    1     123.845      6.821     -0.003     -0.044      0.866
 C1   C1B #8     O2B    3    3    6    1     109.700      6.670      0.061      0.067      0.066
 O2B  C1B #8     C1     6    3    3    1     109.700      6.670     -0.002     -0.023      0.668
 O1B  C1B #8     O2B    7    3    6    0     126.455      2.030     -0.003     -0.009      0.578
 O2B  C1B #8     O1B    6    3    7    0     126.455      2.030     -0.002     -0.005      0.494
 C1B  O2B #10    C2B    3    6    1    0     114.044      5.989     -0.002     -0.008      0.252
 C2B  O2B #10    C1B    1    6    3    0     114.044      5.989      0.009     -0.020     -0.153
 O2B  C2B #11    H1B    6    1    5    0     108.085     -0.492      0.009     -0.005      0.436
 H1B  C2B #11    O2B    5    1    6    0     108.085     -0.492      0.001      0.000      0.013
 O2B  C2B #11    H2B    6    1    5    0     110.533      1.956      0.009      0.019      0.436
 H2B  C2B #11    O2B    5    1    6    0     110.533      1.956      0.002      0.000      0.013
 O2B  C2B #11    H3B    6    1    5    0     110.533      1.956      0.009      0.019      0.436
 H3B  C2B #11    O2B    5    1    6    0     110.533      1.956      0.002      0.000      0.013
 H1B  C2B #11    H2B    5    1    5    0     108.432     -0.404      0.001      0.000      0.115
 H2B  C2B #11    H1B    5    1    5    0     108.432     -0.404      0.002      0.000      0.115
 H1B  C2B #11    H3B    5    1    5    0     108.433     -0.403      0.001      0.000      0.115
 H3B  C2B #11    H1B    5    1    5    0     108.433     -0.403      0.002      0.000      0.115
 H2B  C2B #11    H3B    5    1    5    0     110.736      1.900      0.002      0.001      0.115
 H3B  C2B #11    H2B    5    1    5    0     110.736      1.900      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2092


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C1B #8         7  3  6  3         0.000       0.000      0.127
 O1   C1   C1B  O2 #4          7  3  3  6         0.000       0.000      0.127
 O2   C1   C1B  O1 #3          6  3  3  7         0.000       0.000      0.127
 C1   C1B  O1B  O2B #10        3  3  7  6         0.000       0.000      0.127
 C1   C1B  O2B  O1B #9         3  3  6  7         0.000       0.000      0.127
 O1B  C1B  O2B  C1 #1          7  3  6  3         0.000       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   O2 #4      C2 #2      H1        3   6   1   5     0     180.000     0.000   0.572   0.000  -0.304
 C1   O2 #4      C2 #2      H2        3   6   1   5     0      61.479     0.422   0.572   0.000  -0.304
 C1   O2 #4      C2 #2      H3        3   6   1   5     0     -61.478     0.422   0.572   0.000  -0.304
 C1   C1B #8     O2B #10    C2B       3   3   6   1     2    -179.999     0.000   0.000   5.500   0.000
 C2   O2 #4      C1 #1      O1        1   6   3   7     0       0.000    -0.253   0.682   7.184  -0.935
 C2   O2 #4      C1 #1      C1B       1   6   3   3     2     179.999     0.000   0.000   5.500   0.000
 O1   C1 #1      C1B #8     O1B       7   3   3   7     1     180.000     0.000  -0.260   1.084   0.193
 O1   C1 #1      C1B #8     O2B       7   3   3   6     1      -0.001    -0.813  -0.495   0.793  -0.318
 O2   C1 #1      C1B #8     O1B       6   3   3   7     1       0.001    -0.813  -0.495   0.793  -0.318
 O2   C1 #1      C1B #8     O2B       6   3   3   6     1    -180.000     0.000   0.269   0.437   0.000
 C1B  O2B #10    C2B #11    H1B       3   6   1   5     0    -180.000     0.000   0.572   0.000  -0.304
 C1B  O2B #10    C2B #11    H2B       3   6   1   5     0     -61.479     0.422   0.572   0.000  -0.304
 C1B  O2B #10    C2B #11    H3B       3   6   1   5     0      61.478     0.422   0.572   0.000  -0.304
 O1B  C1B #8     O2B #10    C2B       7   3   6   1     0       0.000    -0.253   0.682   7.184  -0.935

   TOTAL TORSION STRAIN ENERGY =    -0.4436


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    47.160     8.065    16.391    -8.326    39.538    -0.444

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      C2 #2       2.678    1.867    3.033   -1.166  -14.571  3.747  0.067 
 H1 #5      C1 #1       3.247   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H2 #6      C1 #1       2.636    0.648    1.086   -0.437    0.000  3.633  0.027 
 H2 #6      O1 #3       2.679    0.146    0.415   -0.269    0.000  3.280  0.036 
 H3 #7      C1 #1       2.635    0.648    1.086   -0.437    0.000  3.633  0.027 
 H3 #7      O1 #3       2.679    0.146    0.415   -0.269    0.000  3.280  0.036 
 C1B #8     C2 #2       3.696   -0.051    0.162   -0.213   13.402  3.961  0.068 
 O1B #9     C2 #2       4.124   -0.052    0.019   -0.071  -12.697  3.747  0.067 
 O1B #9     O1 #3       3.543   -0.075    0.063   -0.139   22.519  3.493  0.076 
 O1B #9     O2 #4       2.698    0.906    1.770   -0.864   22.217  3.526  0.076 
 O2B #10    O1 #3       2.698    0.906    1.770   -0.864   22.217  3.526  0.076 
 O2B #10    O2 #4       3.543   -0.076    0.081   -0.157   12.817  3.558  0.076 
 C2B #11    C1 #1       3.696   -0.051    0.162   -0.213   13.402  3.961  0.068 
 C2B #11    O1 #3       4.124   -0.052    0.019   -0.071  -12.697  3.747  0.067 
 C2B #11    O1B #9      2.678    1.867    3.033   -1.166  -14.571  3.747  0.067 
 H1B #12    C1B #8      3.247   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H2B #13    C1B #8      2.636    0.648    1.086   -0.437    0.000  3.633  0.027 
 H2B #13    O1B #9      2.679    0.146    0.415   -0.269    0.000  3.280  0.036 
 H3B #14    C1B #8      2.635    0.648    1.086   -0.437    0.000  3.633  0.027 
 H3B #14    O1B #9      2.679    0.146    0.415   -0.269    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOCCIH

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    C1 #3        41    C2 #4        37
 C3 #5        37    C4 #6        37    H1 #7         5    H2 #8         5
 C4B #9       37    C3B #10      37    C2B #11      37    H2B #12       5
 H1B #13       5    C1B #14      41    S1B #15      72    S2B #16      72
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   C1 #3       CS2M   C2 #4       CB  
 C3 #5       CB     C4 #6       CB     H1 #7       HC     H2 #8       HC  
 C4B #9      CB     C3B #10     CB     C2B #11     CB     H2B #12     HC  
 H1B #13     HC     C1B #14     CS2M   S1B #15     S2CM   S2B #16     S2CM
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    C1 #3      0.679    C2 #4     -0.179
 C3 #5     -0.150    C4 #6     -0.150    H1 #7      0.150    H2 #8      0.150
 C4B #9    -0.150    C3B #10   -0.150    C2B #11   -0.179    H2B #12    0.150
 H1B #13    0.150    C1B #14    0.679    S1B #15   -0.750    S2B #16   -0.750
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    H1 #7      0.000    H2 #8      0.000
 C4B #9     0.000    C3B #10    0.000    C2B #11    0.000    H2B #12    0.000
 H1B #13    0.000    C1B #14    0.000    S1B #15   -0.500    S2B #16   -0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     99.11440
 
 Bond Stretching          3.16131
 Angle Bending            1.29198
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.10993
 Bond Torsion
     Rotatable Bonds     14.40000
     Ring Bonds           0.00000
     Total Torsion       14.40000
 Nonbonded
     vdW Repulsion       39.81853
     vdW Attraction     -21.55078
     Net vdW             18.26776
 Electrostatic           61.88343
 
     RMS gradient =  2.14E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         72   41     0      1.696    1.678    0.018     0.106     4.519
 S2 #2      C1 #3         72   41     0      1.696    1.678    0.018     0.106     4.519
 C1 #3      C2 #4         41   37     0      1.501    1.468    0.033     0.335     4.537
 C2 #4      C3 #5         37   37     0      1.405    1.374    0.031     0.373     5.573
 C2 #4      C4 #6         37   37     0      1.406    1.374    0.032     0.374     5.573
 C3 #5      H1 #7         37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #5      C4B #9        37   37     0      1.401    1.374    0.027     0.282     5.573
 C4 #6      H2 #8         37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #6      C3B #10       37   37     0      1.401    1.374    0.027     0.281     5.573
 C4B #9     C2B #11       37   37     0      1.405    1.374    0.031     0.372     5.573
 C4B #9     H2B #12       37    5     0      1.087    1.084    0.003     0.003     5.306
 C3B #10    C2B #11       37   37     0      1.405    1.374    0.031     0.373     5.573
 C3B #10    H1B #13       37    5     0      1.087    1.084    0.003     0.003     5.306
 C2B #11    C1B #14       37   41     0      1.501    1.468    0.033     0.337     4.537
 C1B #14    S1B #15       41   72     0      1.696    1.678    0.018     0.106     4.519
 C1B #14    S2B #16       41   72     0      1.696    1.678    0.018     0.105     4.519

      TOTAL BOND STRAIN ENERGY =     3.1613


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C1 #3      S2    72   41   72    0     126.280    130.128     -3.848      0.304      0.912
 S1   C1 #3      C2    72   41   37    0     116.860    114.919      1.941      0.084      1.035
 S2   C1 #3      C2    72   41   37    0     116.861    114.919      1.942      0.084      1.035
 C1   C2 #4      C3    41   37   37    0     120.841    119.572      1.269      0.031      0.892
 C1   C2 #4      C4    41   37   37    0     120.838    119.572      1.266      0.031      0.892
 C3   C2 #4      C4    37   37   37    0     118.321    119.977     -1.656      0.041      0.669
 C2   C3 #5      H1    37   37    5    0     119.591    120.571     -0.980      0.012      0.563
 C2   C3 #5      C4B   37   37   37    0     120.838    119.977      0.861      0.011      0.669
 H1   C3 #5      C4B    5   37   37    0     119.571    120.571     -1.000      0.012      0.563
 C2   C4 #6      H2    37   37    5    0     119.590    120.571     -0.981      0.012      0.563
 C2   C4 #6      C3B   37   37   37    0     120.838    119.977      0.861      0.011      0.669
 H2   C4 #6      C3B    5   37   37    0     119.572    120.571     -0.999      0.012      0.563
 C3   C4B #9     C2B   37   37   37    0     120.842    119.977      0.865      0.011      0.669
 C3   C4B #9     H2B   37   37    5    0     119.565    120.571     -1.006      0.013      0.563
 C2B  C4B #9     H2B   37   37    5    0     119.593    120.571     -0.978      0.012      0.563
 C4   C3B #10    C2B   37   37   37    0     120.842    119.977      0.865      0.011      0.669
 C4   C3B #10    H1B   37   37    5    0     119.567    120.571     -1.004      0.013      0.563
 C2B  C3B #10    H1B   37   37    5    0     119.591    120.571     -0.980      0.012      0.563
 C4B  C2B #11    C3B   37   37   37    0     118.320    119.977     -1.657      0.041      0.669
 C4B  C2B #11    C1B   37   37   41    0     120.841    119.572      1.269      0.031      0.892
 C3B  C2B #11    C1B   37   37   41    0     120.838    119.572      1.266      0.031      0.892
 C2B  C1B #14    S1B   37   41   72    0     116.860    114.919      1.941      0.084      1.035
 C2B  C1B #14    S2B   37   41   72    0     116.859    114.919      1.940      0.084      1.035
 S1B  C1B #14    S2B   72   41   72    0     126.282    130.128     -3.846      0.304      0.912

     TOTAL ANGLE STRAIN ENERGY =     1.2920


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C1 #3      S2    72   41   72    0     126.280     -3.848      0.018     -0.089      0.500
 S2   C1 #3      S1    72   41   72    0     126.280     -3.848      0.018     -0.089      0.500
 S1   C1 #3      C2    72   41   37    0     116.860      1.941      0.018      0.045      0.500
 C2   C1 #3      S1    37   41   72    0     116.860      1.941      0.033      0.048      0.300
 S2   C1 #3      C2    72   41   37    0     116.861      1.942      0.018      0.045      0.500
 C2   C1 #3      S2    37   41   72    0     116.861      1.942      0.033      0.048      0.300
 C1   C2 #4      C3    41   37   37    0     120.841      1.269      0.033      0.032      0.300
 C3   C2 #4      C1    37   37   41    0     120.841      1.269      0.031      0.030      0.300
 C1   C2 #4      C4    41   37   37    0     120.838      1.266      0.033      0.032      0.300
 C4   C2 #4      C1    37   37   41    0     120.838      1.266      0.032      0.030      0.300
 C3   C2 #4      C4    37   37   37    0     118.321     -1.656      0.031      0.054     -0.411
 C4   C2 #4      C3    37   37   37    0     118.321     -1.656      0.032      0.054     -0.411
 C2   C3 #5      H1    37   37    5    0     119.591     -0.980      0.031     -0.019      0.250
 H1   C3 #5      C2     5   37   37    0     119.591     -0.980      0.003     -0.002      0.279
 C2   C3 #5      C4B   37   37   37    0     120.838      0.861      0.031     -0.028     -0.411
 C4B  C3 #5      C2    37   37   37    0     120.838      0.861      0.027     -0.024     -0.411
 H1   C3 #5      C4B    5   37   37    0     119.571     -1.000      0.003     -0.002      0.279
 C4B  C3 #5      H1    37   37    5    0     119.571     -1.000      0.027     -0.017      0.250
 C2   C4 #6      H2    37   37    5    0     119.590     -0.981      0.032     -0.019      0.250
 H2   C4 #6      C2     5   37   37    0     119.590     -0.981      0.003     -0.002      0.279
 C2   C4 #6      C3B   37   37   37    0     120.838      0.861      0.032     -0.028     -0.411
 C3B  C4 #6      C2    37   37   37    0     120.838      0.861      0.027     -0.024     -0.411
 H2   C4 #6      C3B    5   37   37    0     119.572     -0.999      0.003     -0.002      0.279
 C3B  C4 #6      H2    37   37    5    0     119.572     -0.999      0.027     -0.017      0.250
 C3   C4B #9     C2B   37   37   37    0     120.842      0.865      0.027     -0.024     -0.411
 C2B  C4B #9     C3    37   37   37    0     120.842      0.865      0.031     -0.028     -0.411
 C3   C4B #9     H2B   37   37    5    0     119.565     -1.006      0.027     -0.017      0.250
 H2B  C4B #9     C3     5   37   37    0     119.565     -1.006      0.003     -0.002      0.279
 C2B  C4B #9     H2B   37   37    5    0     119.593     -0.978      0.031     -0.019      0.250
 H2B  C4B #9     C2B    5   37   37    0     119.593     -0.978      0.003     -0.002      0.279
 C4   C3B #10    C2B   37   37   37    0     120.842      0.865      0.027     -0.024     -0.411
 C2B  C3B #10    C4    37   37   37    0     120.842      0.865      0.031     -0.028     -0.411
 C4   C3B #10    H1B   37   37    5    0     119.567     -1.004      0.027     -0.017      0.250
 H1B  C3B #10    C4     5   37   37    0     119.567     -1.004      0.003     -0.002      0.279
 C2B  C3B #10    H1B   37   37    5    0     119.591     -0.980      0.031     -0.019      0.250
 H1B  C3B #10    C2B    5   37   37    0     119.591     -0.980      0.003     -0.002      0.279
 C4B  C2B #11    C3B   37   37   37    0     118.320     -1.657      0.031      0.054     -0.411
 C3B  C2B #11    C4B   37   37   37    0     118.320     -1.657      0.031      0.054     -0.411
 C4B  C2B #11    C1B   37   37   41    0     120.841      1.269      0.031      0.030      0.300
 C1B  C2B #11    C4B   41   37   37    0     120.841      1.269      0.033      0.032      0.300
 C3B  C2B #11    C1B   37   37   41    0     120.838      1.266      0.031      0.030      0.300
 C1B  C2B #11    C3B   41   37   37    0     120.838      1.266      0.033      0.032      0.300
 C2B  C1B #14    S1B   37   41   72    0     116.860      1.941      0.033      0.049      0.300
 S1B  C1B #14    C2B   72   41   37    0     116.860      1.941      0.018      0.045      0.500
 C2B  C1B #14    S2B   37   41   72    0     116.859      1.940      0.033      0.049      0.300
 S2B  C1B #14    C2B   72   41   37    0     116.859      1.940      0.018      0.045      0.500
 S1B  C1B #14    S2B   72   41   72    0     126.282     -3.846      0.018     -0.089      0.500
 S2B  C1B #14    S1B   72   41   72    0     126.282     -3.846      0.018     -0.088      0.500

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1099


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   C2 #4         72 41 72 37         0.000       0.000      0.180
 S1   C1   C2   S2 #2         72 41 37 72         0.000       0.000      0.180
 S2   C1   C2   S1 #1         72 41 37 72         0.000       0.000      0.180
 C1   C2   C3   C4 #6         41 37 37 37         0.000       0.000      0.035
 C1   C2   C4   C3 #5         41 37 37 37         0.000       0.000      0.035
 C3   C2   C4   C1 #3         37 37 37 41         0.000       0.000      0.035
 C2   C3   H1   C4B #9        37 37  5 37         0.000       0.000      0.015
 C2   C3   C4B  H1 #7         37 37 37  5         0.000       0.000      0.015
 H1   C3   C4B  C2 #4          5 37 37 37         0.000       0.000      0.015
 C2   C4   H2   C3B #10       37 37  5 37         0.000       0.000      0.015
 C2   C4   C3B  H2 #8         37 37 37  5         0.000       0.000      0.015
 H2   C4   C3B  C2 #4          5 37 37 37         0.000       0.000      0.015
 C3   C4B  C2B  H2B #12       37 37 37  5         0.000       0.000      0.015
 C3   C4B  H2B  C2B #11       37 37  5 37         0.000       0.000      0.015
 C2B  C4B  H2B  C3 #5         37 37  5 37         0.000       0.000      0.015
 C4   C3B  C2B  H1B #13       37 37 37  5         0.000       0.000      0.015
 C4   C3B  H1B  C2B #11       37 37  5 37         0.000       0.000      0.015
 C2B  C3B  H1B  C4 #6         37 37  5 37         0.000       0.000      0.015
 C4B  C2B  C3B  C1B #14       37 37 37 41         0.000       0.000      0.035
 C4B  C2B  C1B  C3B #10       37 37 41 37         0.000       0.000      0.035
 C3B  C2B  C1B  C4B #9        37 37 41 37         0.000       0.000      0.035
 C2B  C1B  S1B  S2B #16       37 41 72 72         0.000       0.000      0.180
 C2B  C1B  S2B  S1B #15       37 41 72 72         0.000       0.000      0.180
 S1B  C1B  S2B  C2B #11       72 41 72 37         0.000       0.000      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #3      C2 #4      C3       72  41  37  37     0      90.000     1.800   0.000   1.800   0.000
 S1   C1 #3      C2 #4      C4       72  41  37  37     0     -90.000     1.800   0.000   1.800   0.000
 S2   C1 #3      C2 #4      C3       72  41  37  37     0     -89.998     1.800   0.000   1.800   0.000
 S2   C1 #3      C2 #4      C4       72  41  37  37     0      90.002     1.800   0.000   1.800   0.000
 C1   C2 #4      C3 #5      H1       41  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C4B      41  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C2 #4      C4 #6      H2       41  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C1   C2 #4      C4 #6      C3B      41  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C2   C3 #5      C4B #9     C2B      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C2   C3 #5      C4B #9     H2B      37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C2   C4 #6      C3B #10    C2B      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C2   C4 #6      C3B #10    H1B      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C3   C2 #4      C4 #6      H2       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C3   C2 #4      C4 #6      C3B      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4B #9     C2B #11    C3B      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C3   C4B #9     C2B #11    C1B      37  37  37  41     0     180.000     0.000   0.000   7.000   0.000
 C4   C2 #4      C3 #5      H1       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C2 #4      C3 #5      C4B      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C3B #10    C2B #11    C4B      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C3B #10    C2B #11    C1B      37  37  37  41     0    -179.999     0.000   0.000   7.000   0.000
 H1   C3 #5      C4B #9     C2B       5  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 H1   C3 #5      C4B #9     H2B       5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H2   C4 #6      C3B #10    C2B       5  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 H2   C4 #6      C3B #10    H1B       5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 C4B  C2B #11    C3B #10    H1B      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4B  C2B #11    C1B #14    S1B      37  37  41  72     0      89.999     1.800   0.000   1.800   0.000
 C4B  C2B #11    C1B #14    S2B      37  37  41  72     0     -89.997     1.800   0.000   1.800   0.000
 C3B  C2B #11    C4B #9     H2B      37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C3B  C2B #11    C1B #14    S1B      37  37  41  72     0     -90.002     1.800   0.000   1.800   0.000
 C3B  C2B #11    C1B #14    S2B      37  37  41  72     0      90.002     1.800   0.000   1.800   0.000
 H2B  C4B #9     C2B #11    C1B       5  37  37  41     0       0.000     0.000   0.000   7.000   0.000
 H1B  C3B #10    C2B #11    C1B       5  37  37  41     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    14.4000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    94.551    18.268    39.819   -21.551    61.883    14.400

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      S1 #1       3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 C3 #5      S2 #2       3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 C4 #6      S1 #1       3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 C4 #6      S2 #2       3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 H1 #7      S1 #1       3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 H1 #7      S2 #2       3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 H1 #7      C1 #3       2.733    0.410    0.757   -0.346    9.113  3.633  0.027 
 H1 #7      C4 #6       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #8      S1 #1       3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 H2 #8      S2 #2       3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 H2 #8      C1 #3       2.733    0.410    0.757   -0.347    9.113  3.633  0.027 
 H2 #8      C3 #5       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 C4B #9     S1 #1       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 C4B #9     S2 #2       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 C4B #9     C1 #3       3.819   -0.050    0.161   -0.211   -6.557  4.095  0.067 
 C4B #9     C4 #6       2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C4B #9     H2 #8       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 C3B #10    S1 #1       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 C3B #10    S2 #2       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 C3B #10    C1 #3       3.819   -0.050    0.161   -0.211   -6.557  4.095  0.067 
 C3B #10    C3 #5       2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C3B #10    H1 #7       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 C2B #11    S1 #1       5.329   -0.068    0.013   -0.081    8.288  4.478  0.127 
 C2B #11    S2 #2       5.329   -0.068    0.013   -0.081    8.288  4.478  0.127 
 C2B #11    C1 #3       4.343   -0.060    0.031   -0.091   -9.187  4.095  0.067 
 C2B #11    C2 #4       2.842    3.354    5.018   -1.665    2.759  4.193  0.068 
 C2B #11    H1 #7       3.420   -0.007    0.089   -0.097   -1.927  3.793  0.025 
 C2B #11    H2 #8       3.420   -0.007    0.089   -0.097   -1.927  3.793  0.025 
 H2B #12    C2 #4       3.420   -0.007    0.089   -0.096   -1.927  3.793  0.025 
 H2B #12    C4 #6       3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2B #12    H1 #7       2.474    0.058    0.199   -0.142    2.220  2.970  0.022 
 H2B #12    C3B #10     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H1B #13    C2 #4       3.420   -0.007    0.089   -0.097   -1.927  3.793  0.025 
 H1B #13    C3 #5       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H1B #13    H2 #8       2.474    0.058    0.199   -0.142    2.220  2.970  0.022 
 H1B #13    C4B #9      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 C1B #14    C2 #4       4.343   -0.060    0.031   -0.091   -9.187  4.095  0.067 
 C1B #14    C3 #5       3.819   -0.050    0.161   -0.211   -6.557  4.095  0.067 
 C1B #14    C4 #6       3.819   -0.050    0.161   -0.211   -6.557  4.095  0.067 
 C1B #14    H2B #12     2.733    0.410    0.757   -0.346    9.113  3.633  0.027 
 C1B #14    H1B #13     2.733    0.410    0.757   -0.347    9.113  3.633  0.027 
 S1B #15    C2 #4       5.329   -0.068    0.013   -0.081    8.288  4.478  0.127 
 S1B #15    C3 #5       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 S1B #15    C4 #6       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 S1B #15    C4B #9      3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 S1B #15    C3B #10     3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 S1B #15    H2B #12     3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 S1B #15    H1B #13     3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 S2B #16    C2 #4       5.329   -0.068    0.013   -0.081    8.288  4.478  0.127 
 S2B #16    C3 #5       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 S2B #16    C4 #6       4.797   -0.110    0.052   -0.162    7.707  4.478  0.127 
 S2B #16    C4B #9      3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 S2B #16    C3B #10     3.560    0.837    1.961   -1.124    7.761  4.478  0.127 
 S2B #16    H2B #12     3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 S2B #16    H1B #13     3.596    0.039    0.239   -0.200  -10.246  4.182  0.037 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOCFIK

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           5
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S10 #1       15    N1 #2         9    C1 #3         3    CL1 #4       12
 S1 #5        44    N2 #6        65    C3 #7        64    N4 #8        66
 C5 #9        63    C6 #10        4    N7 #11       42    N1_ #12       9
 C1_ #13       3    CL1_ #14     12    S1_ #15      44    N2_ #16      65
 C3_ #17      64    N4_ #18      66    C5_ #19      63    C6_ #20       4
 N7_ #21      42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S10 #1      S      N1 #2       N=C    C1 #3       C=N    CL1 #4      CL  
 S1 #5       STHI   N2 #6       N5A    C3 #7       C5B    N4 #8       N5B 
 C5 #9       C5A    C6 #10      CSP    N7 #11      NSP    N1_ #12     N=C 
 C1_ #13     C=N    CL1_ #14    CL     S1_ #15     STHI   N2_ #16     N5A 
 C3_ #17     C5B    N4_ #18     N5B    C5_ #19     C5A    C6_ #20     CSP 
 N7_ #21     NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S10 #1     0.140    N1 #2     -0.520    C1 #3      0.744    CL1 #4    -0.209
 S1 #5      0.181    N2 #6     -0.510    C3 #7      0.535    N4 #8     -0.565
 C5 #9      0.293    C6 #10     0.538    N7 #11    -0.557    N1_ #12   -0.520
 C1_ #13    0.744    CL1_ #14  -0.209    S1_ #15    0.181    N2_ #16   -0.510
 C3_ #17    0.535    N4_ #18   -0.565    C5_ #19    0.293    C6_ #20    0.538
 N7_ #21   -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S10 #1     0.000    N1 #2      0.000    C1 #3      0.000    CL1 #4     0.000
 S1 #5      0.000    N2 #6      0.000    C3 #7      0.000    N4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    N7 #11     0.000    N1_ #12    0.000
 C1_ #13    0.000    CL1_ #14   0.000    S1_ #15    0.000    N2_ #16    0.000
 C3_ #17    0.000    N4_ #18    0.000    C5_ #19    0.000    C6_ #20    0.000
 N7_ #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    132.94633
 
 Bond Stretching          1.66956
 Angle Bending           10.39475
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.43359
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       37.94868
     vdW Attraction     -23.33339
     Net vdW             14.61529
 Electrostatic          105.83314
 
     RMS gradient =  2.78E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S10 #1     N1 #2         15    9     0      1.660    1.671   -0.011     0.033     3.791
 S10 #1     N1_ #12       15    9     0      1.660    1.671   -0.011     0.033     3.791
 N1 #2      C1 #3          9    3     0      1.300    1.290    0.010     0.070    10.077
 C1 #3      CL1 #4         3   12     0      1.735    1.715    0.020     0.096     3.449
 C1 #3      C5 #9          3   63     1      1.451    1.423    0.028     0.297     5.468
 S1 #5      N2 #6         44   65     0      1.672    1.684   -0.012     0.034     3.374
 S1 #5      C5 #9         44   63     0      1.717    1.717    0.000     0.000     3.589
 N2 #6      C3 #7         65   64     0      1.335    1.335    0.000     0.000     8.258
 C3 #7      N4 #8         64   66     0      1.392    1.369    0.023     0.160     4.456
 C3 #7      C6 #10        64    4     1      1.437    1.422    0.015     0.089     5.492
 N4 #8      C5 #9         66   63     0      1.322    1.313    0.009     0.044     8.326
 C6 #10     N7 #11         4   42     0      1.163    1.160    0.003     0.010    16.582
 N1_ #12    C1_ #13        9    3     0      1.300    1.290    0.010     0.071    10.077
 C1_ #13    CL1_ #14       3   12     0      1.735    1.715    0.020     0.096     3.449
 C1_ #13    C5_ #19        3   63     1      1.451    1.423    0.028     0.297     5.468
 S1_ #15    N2_ #16       44   65     0      1.672    1.684   -0.012     0.034     3.374
 S1_ #15    C5_ #19       44   63     0      1.717    1.717    0.000     0.000     3.589
 N2_ #16    C3_ #17       65   64     0      1.335    1.335    0.000     0.000     8.258
 C3_ #17    N4_ #18       64   66     0      1.392    1.369    0.023     0.160     4.456
 C3_ #17    C6_ #20       64    4     1      1.437    1.422    0.015     0.090     5.492
 N4_ #18    C5_ #19       66   63     0      1.322    1.313    0.009     0.044     8.326
 C6_ #20    N7_ #21        4   42     0      1.163    1.160    0.003     0.010    16.582

      TOTAL BOND STRAIN ENERGY =     1.6696


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S10 #1     N1_    9   15    9    0      96.879     98.524     -1.645      0.098      1.626
 S10  N1 #2      C1    15    9    3    0     120.900    110.780     10.120      2.640      1.265
 N1   C1 #3      CL1    9    3   12    0     124.193    118.046      6.147      0.837      1.056
 N1   C1 #3      C5     9    3   63    1     119.776    120.054     -0.278      0.002      1.004
 CL1  C1 #3      C5    12    3   63    1     116.031    117.217     -1.186      0.030      0.965
 N2   S1 #5      C5    65   44   63    0      93.616     94.137     -0.521      0.014      2.261
 S1   N2 #6      C3    44   65   64    0     106.175    103.829      2.346      0.170      1.430
 N2   C3 #7      N4    65   64   66    0     120.094    115.369      4.725      0.499      1.055
 N2   C3 #7      C6    65   64    4    1     119.616    117.401      2.215      0.110      1.036
 N4   C3 #7      C6    66   64    4    1     120.290    118.254      2.036      0.091      1.010
 C3   N4 #8      C5    64   66   63    0     107.971    103.779      4.192      0.451      1.206
 C1   C5 #9      S1     3   63   44    1     122.240    120.481      1.759      0.063      0.935
 C1   C5 #9      N4     3   63   66    1     125.615    123.049      2.566      0.135      0.950
 S1   C5 #9      N4    44   63   66    0     112.144    114.516     -2.372      0.107      0.854
 C3   C6 #10     N7    64    4   42    1     179.542    180.000     -0.458      0.002      0.473
 S10  N1_ #12    C1_   15    9    3    0     120.903    110.780     10.123      2.641      1.265
 N1_  C1_ #13    CL1_   9    3   12    0     124.189    118.046      6.143      0.836      1.056
 N1_  C1_ #13    C5_    9    3   63    1     119.778    120.054     -0.276      0.002      1.004
 CL1_ C1_ #13    C5_   12    3   63    1     116.033    117.217     -1.184      0.030      0.965
 N2_  S1_ #15    C5_   65   44   63    0      93.615     94.137     -0.522      0.014      2.261
 S1_  N2_ #16    C3_   44   65   64    0     106.174    103.829      2.345      0.170      1.430
 N2_  C3_ #17    N4_   65   64   66    0     120.097    115.369      4.728      0.500      1.055
 N2_  C3_ #17    C6_   65   64    4    1     119.616    117.401      2.215      0.110      1.036
 N4_  C3_ #17    C6_   66   64    4    1     120.287    118.254      2.033      0.090      1.010
 C3_  N4_ #18    C5_   64   66   63    0     107.967    103.779      4.188      0.450      1.206
 C1_  C5_ #19    S1_    3   63   44    1     122.240    120.481      1.759      0.063      0.935
 C1_  C5_ #19    N4_    3   63   66    1     125.614    123.049      2.565      0.135      0.950
 S1_  C5_ #19    N4_   44   63   66    0     112.146    114.516     -2.370      0.107      0.854
 C3_  C6_ #20    N7_   64    4   42    1     179.545    180.000     -0.455      0.002      0.473

     TOTAL ANGLE STRAIN ENERGY =    10.3948


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S10 #1     N1_    9   15    9    0      96.879     -1.645     -0.011      0.014      0.300
 N1_  S10 #1     N1     9   15    9    0      96.879     -1.645     -0.011      0.014      0.300
 S10  N1 #2      C1    15    9    3    0     120.900     10.120     -0.011     -0.139      0.500
 C1   N1 #2      S10    3    9   15    0     120.900     10.120      0.010      0.076      0.300
 N1   C1 #3      CL1    9    3   12    0     124.193      6.147      0.010      0.046      0.300
 CL1  C1 #3      N1    12    3    9    0     124.193      6.147      0.020      0.155      0.500
 N1   C1 #3      C5     9    3   63    2     119.776     -0.278      0.010     -0.002      0.300
 C5   C1 #3      N1    63    3    9    2     119.776     -0.278      0.028     -0.006      0.300
 CL1  C1 #3      C5    12    3   63    2     116.031     -1.186      0.020     -0.030      0.500
 C5   C1 #3      CL1   63    3   12    2     116.031     -1.186      0.028     -0.025      0.300
 N2   S1 #5      C5    65   44   63    0      93.616     -0.521     -0.012      0.015      0.978
 C5   S1 #5      N2    63   44   65    0      93.616     -0.521      0.000      0.000      0.857
 S1   N2 #6      C3    44   65   64    0     106.175      2.346     -0.012     -0.056      0.816
 C3   N2 #6      S1    64   65   44    0     106.175      2.346      0.000      0.000      0.543
 N2   C3 #7      N4    65   64   66    0     120.094      4.725      0.000      0.000      0.406
 N4   C3 #7      N2    66   64   65    0     120.094      4.725      0.023      0.018      0.066
 N2   C3 #7      C6    65   64    4    1     119.616      2.215      0.000      0.000      0.300
 C6   C3 #7      N2     4   64   65    1     119.616      2.215      0.015      0.025      0.300
 N4   C3 #7      C6    66   64    4    1     120.290      2.036      0.023      0.035      0.300
 C6   C3 #7      N4     4   64   66    1     120.290      2.036      0.015      0.023      0.300
 C3   N4 #8      C5    64   66   63    0     107.971      4.192      0.023     -0.042     -0.173
 C5   N4 #8      C3    63   66   64    0     107.971      4.192      0.009      0.019      0.213
 C1   C5 #9      S1     3   63   44    1     122.240      1.759      0.028      0.037      0.300
 S1   C5 #9      C1    44   63    3    1     122.240      1.759      0.000      0.000      0.500
 C1   C5 #9      N4     3   63   66    1     125.615      2.566      0.028      0.055      0.300
 N4   C5 #9      C1    66   63    3    1     125.615      2.566      0.009      0.017      0.300
 S1   C5 #9      N4    44   63   66    0     112.144     -2.372      0.000      0.001      0.542
 N4   C5 #9      S1    66   63   44    0     112.144     -2.372      0.009     -0.019      0.365
 S10  N1_ #12    C1_   15    9    3    0     120.903     10.123     -0.011     -0.139      0.500
 C1_  N1_ #12    S10    3    9   15    0     120.903     10.123      0.010      0.076      0.300
 N1_  C1_ #13    CL1_   9    3   12    0     124.189      6.143      0.010      0.046      0.300
 CL1_ C1_ #13    N1_   12    3    9    0     124.189      6.143      0.020      0.155      0.500
 N1_  C1_ #13    C5_    9    3   63    2     119.778     -0.276      0.010     -0.002      0.300
 C5_  C1_ #13    N1_   63    3    9    2     119.778     -0.276      0.028     -0.006      0.300
 CL1_ C1_ #13    C5_   12    3   63    2     116.033     -1.184      0.020     -0.030      0.500
 C5_  C1_ #13    CL1_  63    3   12    2     116.033     -1.184      0.028     -0.025      0.300
 N2_  S1_ #15    C5_   65   44   63    0      93.615     -0.522     -0.012      0.015      0.978
 C5_  S1_ #15    N2_   63   44   65    0      93.615     -0.522      0.000      0.000      0.857
 S1_  N2_ #16    C3_   44   65   64    0     106.174      2.345     -0.012     -0.056      0.816
 C3_  N2_ #16    S1_   64   65   44    0     106.174      2.345      0.000      0.000      0.543
 N2_  C3_ #17    N4_   65   64   66    0     120.097      4.728      0.000      0.000      0.406
 N4_  C3_ #17    N2_   66   64   65    0     120.097      4.728      0.023      0.018      0.066
 N2_  C3_ #17    C6_   65   64    4    1     119.616      2.215      0.000      0.000      0.300
 C6_  C3_ #17    N2_    4   64   65    1     119.616      2.215      0.015      0.026      0.300
 N4_  C3_ #17    C6_   66   64    4    1     120.287      2.033      0.023      0.035      0.300
 C6_  C3_ #17    N4_    4   64   66    1     120.287      2.033      0.015      0.023      0.300
 C3_  N4_ #18    C5_   64   66   63    0     107.967      4.188      0.023     -0.042     -0.173
 C5_  N4_ #18    C3_   63   66   64    0     107.967      4.188      0.009      0.019      0.213
 C1_  C5_ #19    S1_    3   63   44    1     122.240      1.759      0.028      0.037      0.300
 S1_  C5_ #19    C1_   44   63    3    1     122.240      1.759      0.000      0.000      0.500
 C1_  C5_ #19    N4_    3   63   66    1     125.614      2.565      0.028      0.055      0.300
 N4_  C5_ #19    C1_   66   63    3    1     125.614      2.565      0.009      0.017      0.300
 S1_  C5_ #19    N4_   44   63   66    0     112.146     -2.370      0.000      0.001      0.542
 N4_  C5_ #19    S1_   66   63   44    0     112.146     -2.370      0.009     -0.019      0.365

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4336


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   CL1  C5 #9          9  3 12 63         0.000       0.000      0.130
 N1   C1   C5   CL1 #4         9  3 63 12         0.000       0.000      0.130
 CL1  C1   C5   N1 #2         12  3 63  9         0.000       0.000      0.130
 N2   C3   N4   C6 #10        65 64 66  4         0.000       0.000      0.040
 N2   C3   C6   N4 #8         65 64  4 66         0.000       0.000      0.040
 N4   C3   C6   N2 #6         66 64  4 65         0.000       0.000      0.040
 C1   C5   S1   N4 #8          3 63 44 66         0.000       0.000      0.050
 C1   C5   N4   S1 #5          3 63 66 44         0.000       0.000      0.050
 S1   C5   N4   C1 #3         44 63 66  3         0.000       0.000      0.050
 N1_  C1_  CL1_ C5_ #19        9  3 12 63         0.000       0.000      0.130
 N1_  C1_  C5_  CL1_ #14       9  3 63 12         0.000       0.000      0.130
 CL1_ C1_  C5_  N1_ #12       12  3 63  9         0.000       0.000      0.130
 N2_  C3_  N4_  C6_ #20       65 64 66  4         0.000       0.000      0.040
 N2_  C3_  C6_  N4_ #18       65 64  4 66         0.000       0.000      0.040
 N4_  C3_  C6_  N2_ #16       66 64  4 65         0.000       0.000      0.040
 C1_  C5_  S1_  N4_ #18        3 63 44 66         0.000       0.000      0.050
 C1_  C5_  N4_  S1_ #15        3 63 66 44         0.000       0.000      0.050
 S1_  C5_  N4_  C1_ #13       44 63 66  3         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S10  N1 #2      C1 #3      CL1      15   9   3  12     0       0.002     0.000   0.000  16.000   0.000
 S10  N1 #2      C1 #3      C5       15   9   3  63     0    -179.999     0.000   0.000  16.000   0.000
 S10  N1_ #12    C1_ #13    CL1_     15   9   3  12     0       0.002     0.000   0.000  16.000   0.000
 S10  N1_ #12    C1_ #13    C5_      15   9   3  63     0     179.999     0.000   0.000  16.000   0.000
 N1   S10 #1     N1_ #12    C1_       9  15   9   3     0     179.999     0.000   0.000   1.423   0.000
 N1   C1 #3      C5 #9      S1        9   3  63  44     1       0.000     0.000   0.000   2.500   0.000
 N1   C1 #3      C5 #9      N4        9   3  63  66     1    -179.999     0.000   0.000   2.500   0.000
 C1   N1 #2      S10 #1     N1_       3   9  15   9     0     179.999     0.000   0.000   1.423   0.000
 C1   C5 #9      S1 #5      N2        3  63  44  65     0    -179.999     0.000   0.000   7.000   0.000
 C1   C5 #9      N4 #8      C3        3  63  66  64     0     179.999     0.000   0.000   7.000   0.000
 CL1  C1 #3      C5 #9      S1       12   3  63  44     1     179.998     0.000   0.000   2.500   0.000
 CL1  C1 #3      C5 #9      N4       12   3  63  66     1       0.000     0.000   0.000   2.500   0.000
 S1   N2 #6      C3 #7      N4       44  65  64  66     0      -0.001     0.000   0.000   7.000   0.000
 S1   N2 #6      C3 #7      C6       44  65  64   4     0    -179.999     0.000   0.000   7.000   0.000
 S1   C5 #9      N4 #8      C3       44  63  66  64     0       0.001     0.000   0.000   7.000   0.000
 N2   S1 #5      C5 #9      N4       65  44  63  66     0      -0.001     0.000   0.000   7.000   0.000
 N2   C3 #7      N4 #8      C5       65  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 C3   N2 #6      S1 #5      C5       64  65  44  63     0       0.001     0.000   0.000   7.000   0.000
 C5   N4 #8      C3 #7      C6       63  66  64   4     0     179.999     0.000   0.000   7.000   0.000
 N1_  C1_ #13    C5_ #19    S1_       9   3  63  44     1       0.002     0.000   0.000   2.500   0.000
 N1_  C1_ #13    C5_ #19    N4_       9   3  63  66     1     179.999     0.000   0.000   2.500   0.000
 C1_  C5_ #19    S1_ #15    N2_       3  63  44  65     0     179.999     0.000   0.000   7.000   0.000
 C1_  C5_ #19    N4_ #18    C3_       3  63  66  64     0    -179.999     0.000   0.000   7.000   0.000
 CL1_ C1_ #13    C5_ #19    S1_      12   3  63  44     1     180.000     0.000   0.000   2.500   0.000
 CL1_ C1_ #13    C5_ #19    N4_      12   3  63  66     1      -0.003     0.000   0.000   2.500   0.000
 S1_  N2_ #16    C3_ #17    N4_      44  65  64  66     0       0.001     0.000   0.000   7.000   0.000
 S1_  N2_ #16    C3_ #17    C6_      44  65  64   4     0    -180.000     0.000   0.000   7.000   0.000
 S1_  C5_ #19    N4_ #18    C3_      44  63  66  64     0      -0.001     0.000   0.000   7.000   0.000
 N2_  S1_ #15    C5_ #19    N4_      65  44  63  66     0       0.002     0.000   0.000   7.000   0.000
 N2_  C3_ #17    N4_ #18    C5_      65  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 C3_  N2_ #16    S1_ #15    C5_      64  65  44  63     0      -0.001     0.000   0.000   7.000   0.000
 C5_  N4_ #18    C3_ #17    C6_      63  66  64   4     0    -179.999     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   120.448    14.615    37.949   -23.333   105.833     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL1 #4     S10 #1      3.128    5.129    8.943   -3.814   -2.293  4.240  0.266 
 S1 #5      S10 #1      4.682   -0.231    0.110   -0.341    1.775  4.369  0.268 
 S1 #5      N1 #2       3.030    2.572    4.431   -1.859   -7.598  4.127  0.126 
 S1 #5      CL1 #4      4.342   -0.259    0.196   -0.455   -2.141  4.240  0.266 
 N2 #6      C1 #3       3.890   -0.069    0.082   -0.151  -23.962  3.938  0.070 
 C3 #7      N1 #2       4.555   -0.045    0.013   -0.058  -20.060  4.015  0.066 
 C3 #7      C1 #3       3.607    0.016    0.323   -0.306   27.109  4.095  0.067 
 C3 #7      CL1 #4      4.403   -0.121    0.062   -0.183   -8.338  4.142  0.136 
 N4 #8      N1 #2       3.615   -0.070    0.099   -0.169   19.975  3.709  0.071 
 N4 #8      CL1 #4      3.022    1.243    2.591   -1.348    9.580  3.888  0.131 
 C5 #9      S10 #1      3.932   -0.075    0.394   -0.469    2.567  4.286  0.134 
 C6 #10     S1 #5       3.803   -0.006    0.560   -0.565    6.286  4.268  0.133 
 C6 #10     C5 #9       3.552    0.102    0.489   -0.387   10.906  4.174  0.068 
 N7 #11     S1 #5       4.948   -0.070    0.013   -0.083   -6.688  4.162  0.130 
 N7 #11     N2 #6       3.463   -0.002    0.306   -0.308   20.121  3.890  0.072 
 N7 #11     N4 #8       3.511   -0.052    0.171   -0.223   22.027  3.767  0.070 
 N7 #11     C5 #9       4.683   -0.042    0.010   -0.053  -11.457  4.055  0.068 
 N1_ #12    C1 #3       3.744   -0.065    0.113   -0.178  -25.394  3.892  0.069 
 N1_ #12    CL1 #4      4.694   -0.074    0.014   -0.088    7.607  3.952  0.137 
 C1_ #13    N1 #2       3.744   -0.065    0.113   -0.178  -25.394  3.892  0.069 
 CL1_ #14   S10 #1      3.128    5.130    8.944   -3.814   -2.293  4.240  0.266 
 CL1_ #14   N1 #2       4.694   -0.074    0.014   -0.088    7.607  3.952  0.137 
 S1_ #15    S10 #1      4.682   -0.231    0.110   -0.341    1.775  4.369  0.268 
 S1_ #15    N1_ #12     3.030    2.571    4.430   -1.859   -7.598  4.127  0.126 
 S1_ #15    CL1_ #14    4.342   -0.259    0.196   -0.455   -2.141  4.240  0.266 
 N2_ #16    C1_ #13     3.890   -0.069    0.082   -0.151  -23.962  3.938  0.070 
 C3_ #17    N1_ #12     4.555   -0.045    0.013   -0.058  -20.060  4.015  0.066 
 C3_ #17    C1_ #13     3.607    0.017    0.323   -0.306   27.109  4.095  0.067 
 C3_ #17    CL1_ #14    4.403   -0.121    0.062   -0.183   -8.338  4.142  0.136 
 N4_ #18    N1_ #12     3.615   -0.070    0.099   -0.169   19.975  3.709  0.071 
 N4_ #18    CL1_ #14    3.022    1.243    2.591   -1.348    9.580  3.888  0.131 
 C5_ #19    S10 #1      3.932   -0.075    0.394   -0.469    2.567  4.286  0.134 
 C6_ #20    S1_ #15     3.803   -0.006    0.560   -0.565    6.286  4.268  0.133 
 C6_ #20    C5_ #19     3.552    0.102    0.489   -0.387   10.906  4.174  0.068 
 N7_ #21    S1_ #15     4.948   -0.070    0.013   -0.083   -6.688  4.162  0.130 
 N7_ #21    N2_ #16     3.463   -0.002    0.306   -0.308   20.121  3.890  0.072 
 N7_ #21    N4_ #18     3.511   -0.052    0.171   -0.223   22.027  3.767  0.070 
 N7_ #21    C5_ #19     4.683   -0.042    0.010   -0.053  -11.457  4.055  0.068 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOCWUN

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3         6    N1 #4        10
 N2 #5         9    N3 #6         9    C1 #7         1    C2 #8         3
 C3 #9         2    C4 #10        2    C5 #11        2    C6 #12        2
 C7 #13        3    C8 #14        3    C9 #15        1    H1 #16       21
 H2 #17       21    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       -O-    O3 #3       -O-    N1 #4       NC=O
 N2 #5       N=C    N3 #6       N=C    C1 #7       CR     C2 #8       C=ON
 C3 #9       C=C    C4 #10      C=C    C5 #11      C=C    C6 #12      C=C 
 C7 #13      C=N    C8 #14      C=N    C9 #15      CR     H1 #16      HO  
 H2 #17      HO     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.337    O3 #3     -0.337    N1 #4     -0.229
 N2 #5     -0.513    N3 #6     -0.513    C1 #7      0.138    C2 #8      0.616
 C3 #9     -0.124    C4 #10    -0.150    C5 #11    -0.150    C6 #12    -0.041
 C7 #13     0.510    C8 #14     0.389    C9 #15     0.061    H1 #16     0.400
 H2 #17     0.400    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.150    H7 #22     0.150    H8 #23     0.150    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     83.14102
 
 Bond Stretching          2.38235
 Angle Bending            7.82245
 Out-of-Plane Bending     0.19010
 Stretch-Bend             1.23718
 Bond Torsion
     Rotatable Bonds     11.35671
     Ring Bonds           1.25538
     Total Torsion       12.61209
 Nonbonded
     vdW Repulsion       55.14906
     vdW Attraction     -28.77004
     Net vdW             26.37901
 Electrostatic           32.51783
 
     RMS gradient =  1.84E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #8          7    3     0      1.232    1.222    0.010     0.083    12.950
 O2 #2      N2 #5          6    9     0      1.400    1.395    0.005     0.009     4.491
 O2 #2      H1 #16         6   21     0      0.975    0.972    0.003     0.006     7.794
 O3 #3      N3 #6          6    9     0      1.398    1.395    0.003     0.003     4.491
 O3 #3      H2 #17         6   21     0      0.976    0.972    0.004     0.009     7.794
 N1 #4      C2 #8         10    3     0      1.400    1.369    0.031     0.389     5.829
 N1 #4      C6 #12        10    2     0      1.392    1.362    0.030     0.381     6.329
 N1 #4      C7 #13        10    3     0      1.401    1.369    0.032     0.399     5.829
 N2 #5      C8 #14         9    3     0      1.303    1.290    0.013     0.115    10.077
 N3 #6      C7 #13         9    3     0      1.305    1.290    0.015     0.156    10.077
 C1 #7      C3 #9          1    2     0      1.495    1.482    0.013     0.057     4.539
 C1 #7      H3 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #7      H4 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #7      H5 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #8      C3 #9          3    2     1      1.505    1.468    0.037     0.412     4.565
 C3 #9      C4 #10         2    2     0      1.341    1.333    0.008     0.043     9.505
 C4 #10     C5 #11         2    2     1      1.435    1.430    0.005     0.009     5.310
 C4 #10     H6 #21         2    5     0      1.086    1.083    0.003     0.003     5.170
 C5 #11     C6 #12         2    2     0      1.337    1.333    0.004     0.011     9.505
 C5 #11     H7 #22         2    5     0      1.085    1.083    0.002     0.002     5.170
 C6 #12     H8 #23         2    5     0      1.085    1.083    0.002     0.002     5.170
 C7 #13     C8 #14         3    3     1      1.518    1.489    0.029     0.256     4.418
 C8 #14     C9 #15         3    1     0      1.503    1.492    0.011     0.033     4.190
 C9 #15     H9 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #15     H10 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #15     H11 #26        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.3824


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   O2 #2      H1     9    6   21    0     102.500    101.592      0.908      0.020      1.115
 N3   O3 #3      H2     9    6   21    0     102.382    101.592      0.790      0.015      1.115
 C2   N1 #4      C6     3   10    2    0     120.375    120.703     -0.328      0.002      1.000
 C2   N1 #4      C7     3   10    3    0     119.419    120.274     -0.855      0.011      0.709
 C6   N1 #4      C7     2   10    3    0     120.068    120.703     -0.635      0.009      1.000
 O2   N2 #5      C8     6    9    3    0     110.974    106.872      4.102      0.566      1.579
 O3   N3 #6      C7     6    9    3    0     113.741    106.872      6.869      1.555      1.579
 C3   C1 #7      H3     2    1    5    0     110.596    110.292      0.304      0.001      0.632
 C3   C1 #7      H4     2    1    5    0     111.779    110.292      1.487      0.030      0.632
 C3   C1 #7      H5     2    1    5    0     110.500    110.292      0.208      0.001      0.632
 H3   C1 #7      H4     5    1    5    0     107.609    108.836     -1.227      0.017      0.516
 H3   C1 #7      H5     5    1    5    0     108.641    108.836     -0.195      0.000      0.516
 H4   C1 #7      H5     5    1    5    0     107.587    108.836     -1.249      0.018      0.516
 O1   C2 #8      N1     7    3   10    0     124.480    127.152     -2.672      0.145      0.907
 O1   C2 #8      C3     7    3    2    1     118.407    122.623     -4.216      0.375      0.936
 N1   C2 #8      C3    10    3    2    1     116.987    111.721      5.266      0.610      1.042
 C1   C3 #9      C2     1    2    3    1     116.890    116.104      0.786      0.009      0.698
 C1   C3 #9      C4     1    2    2    0     123.683    122.141      1.542      0.035      0.672
 C2   C3 #9      C4     3    2    2    1     119.423    111.297      8.126      0.744      0.545
 C3   C4 #10     C5     2    2    2    1     120.797    121.550     -0.753      0.009      0.747
 C3   C4 #10     H6     2    2    5    0     121.420    121.004      0.416      0.002      0.535
 C5   C4 #10     H6     2    2    5    1     117.777    118.442     -0.665      0.005      0.463
 C4   C5 #11     C6     2    2    2    1     120.041    121.550     -1.509      0.038      0.747
 C4   C5 #11     H7     2    2    5    1     118.841    118.442      0.399      0.002      0.463
 C6   C5 #11     H7     2    2    5    0     121.084    121.004      0.080      0.000      0.535
 N1   C6 #12     C5    10    2    2    0     122.335    120.828      1.507      0.049      1.003
 N1   C6 #12     H8    10    2    5    0     117.489    114.859      2.630      0.099      0.667
 C5   C6 #12     H8     2    2    5    0     120.124    121.004     -0.880      0.009      0.535
 N1   C7 #13     N3    10    3    9    0     129.305    120.697      8.608      1.687      1.105
 N1   C7 #13     C8    10    3    3    1     115.606    110.421      5.185      0.641      1.129
 N3   C7 #13     C8     9    3    3    1     115.045    115.704     -0.659      0.010      1.050
 N2   C8 #14     C7     9    3    3    1     117.238    115.704      1.534      0.054      1.050
 N2   C8 #14     C9     9    3    1    0     126.101    119.788      6.313      0.817      0.978
 C7   C8 #14     C9     3    3    1    1     116.586    114.612      1.974      0.102      1.214
 C8   C9 #15     H9     3    1    5    0     109.202    108.385      0.817      0.009      0.650
 C8   C9 #15     H10    3    1    5    0     110.590    108.385      2.205      0.068      0.650
 C8   C9 #15     H11    3    1    5    0     110.258    108.385      1.873      0.049      0.650
 H9   C9 #15     H10    5    1    5    0     108.995    108.836      0.159      0.000      0.516
 H9   C9 #15     H11    5    1    5    0     109.430    108.836      0.594      0.004      0.516
 H10  C9 #15     H11    5    1    5    0     108.340    108.836     -0.496      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.8225


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   O2 #2      H1     9    6   21    0     102.500      0.908      0.005      0.004      0.300
 H1   O2 #2      N2    21    6    9    0     102.500      0.908      0.003      0.001      0.100
 N3   O3 #3      H2     9    6   21    0     102.382      0.790      0.003      0.002      0.300
 H2   O3 #3      N3    21    6    9    0     102.382      0.790      0.004      0.001      0.100
 C2   N1 #4      C6     3   10    2    0     120.375     -0.328      0.031     -0.008      0.300
 C6   N1 #4      C2     2   10    3    0     120.375     -0.328      0.030     -0.007      0.300
 C2   N1 #4      C7     3   10    3    0     119.419     -0.855      0.031      0.015     -0.219
 C7   N1 #4      C2     3   10    3    0     119.419     -0.855      0.032      0.015     -0.219
 C6   N1 #4      C7     2   10    3    0     120.068     -0.635      0.030     -0.014      0.300
 C7   N1 #4      C6     3   10    2    0     120.068     -0.635      0.032     -0.015      0.300
 O2   N2 #5      C8     6    9    3    0     110.974      4.102      0.005      0.016      0.300
 C8   N2 #5      O2     3    9    6    0     110.974      4.102      0.013      0.039      0.300
 O3   N3 #6      C7     6    9    3    0     113.741      6.869      0.003      0.017      0.300
 C7   N3 #6      O3     3    9    6    0     113.741      6.869      0.015      0.077      0.300
 C3   C1 #7      H3     2    1    5    0     110.596      0.304      0.013      0.002      0.234
 H3   C1 #7      C3     5    1    2    0     110.596      0.304      0.002      0.000      0.088
 C3   C1 #7      H4     2    1    5    0     111.779      1.487      0.013      0.012      0.234
 H4   C1 #7      C3     5    1    2    0     111.779      1.487      0.002      0.001      0.088
 C3   C1 #7      H5     2    1    5    0     110.500      0.208      0.013      0.002      0.234
 H5   C1 #7      C3     5    1    2    0     110.500      0.208      0.002      0.000      0.088
 H3   C1 #7      H4     5    1    5    0     107.609     -1.227      0.002     -0.001      0.115
 H4   C1 #7      H3     5    1    5    0     107.609     -1.227      0.002     -0.001      0.115
 H3   C1 #7      H5     5    1    5    0     108.641     -0.195      0.002      0.000      0.115
 H5   C1 #7      H3     5    1    5    0     108.641     -0.195      0.002      0.000      0.115
 H4   C1 #7      H5     5    1    5    0     107.587     -1.249      0.002     -0.001      0.115
 H5   C1 #7      H4     5    1    5    0     107.587     -1.249      0.002     -0.001      0.115
 O1   C2 #8      N1     7    3   10    0     124.480     -2.672      0.010     -0.049      0.771
 N1   C2 #8      O1    10    3    7    0     124.480     -2.672      0.031     -0.074      0.353
 O1   C2 #8      C3     7    3    2    1     118.407     -4.216      0.010     -0.080      0.794
 C3   C2 #8      O1     2    3    7    1     118.407     -4.216      0.037     -0.083      0.214
 N1   C2 #8      C3    10    3    2    1     116.987      5.266      0.031      0.249      0.600
 C3   C2 #8      N1     2    3   10    1     116.987      5.266      0.037      0.145      0.298
 C1   C3 #9      C2     1    2    3    2     116.890      0.786      0.013      0.006      0.244
 C2   C3 #9      C1     3    2    1    2     116.890      0.786      0.037      0.021      0.292
 C1   C3 #9      C4     1    2    2    0     123.683      1.542      0.013      0.011      0.203
 C4   C3 #9      C1     2    2    1    0     123.683      1.542      0.008      0.006      0.207
 C2   C3 #9      C4     3    2    2    2     119.423      8.126      0.037      0.084      0.112
 C4   C3 #9      C2     2    2    3    2     119.423      8.126      0.008      0.025      0.155
 C3   C4 #10     C5     2    2    2    1     120.797     -0.753      0.008     -0.003      0.219
 C5   C4 #10     C3     2    2    2    1     120.797     -0.753      0.005     -0.002      0.250
 C3   C4 #10     H6     2    2    5    0     121.420      0.416      0.008      0.002      0.207
 H6   C4 #10     C3     5    2    2    0     121.420      0.416      0.003      0.000      0.157
 C5   C4 #10     H6     2    2    5    1     117.777     -0.665      0.005     -0.002      0.267
 H6   C4 #10     C5     5    2    2    1     117.777     -0.665      0.003     -0.001      0.159
 C4   C5 #11     C6     2    2    2    1     120.041     -1.509      0.005     -0.005      0.250
 C6   C5 #11     C4     2    2    2    1     120.041     -1.509      0.004     -0.003      0.219
 C4   C5 #11     H7     2    2    5    1     118.841      0.399      0.005      0.001      0.267
 H7   C5 #11     C4     5    2    2    1     118.841      0.399      0.002      0.000      0.159
 C6   C5 #11     H7     2    2    5    0     121.084      0.080      0.004      0.000      0.207
 H7   C5 #11     C6     5    2    2    0     121.084      0.080      0.002      0.000      0.157
 N1   C6 #12     C5    10    2    2    0     122.335      1.507      0.030      0.034      0.300
 C5   C6 #12     N1     2    2   10    0     122.335      1.507      0.004      0.005      0.300
 N1   C6 #12     H8    10    2    5    0     117.489      2.630      0.030      0.059      0.300
 H8   C6 #12     N1     5    2   10    0     117.489      2.630      0.002      0.001      0.100
 C5   C6 #12     H8     2    2    5    0     120.124     -0.880      0.004     -0.002      0.207
 H8   C6 #12     C5     5    2    2    0     120.124     -0.880      0.002     -0.001      0.157
 N1   C7 #13     N3    10    3    9    0     129.305      8.608      0.032      0.206      0.300
 N3   C7 #13     N1     9    3   10    0     129.305      8.608      0.015      0.096      0.300
 N1   C7 #13     C8    10    3    3    1     115.606      5.185      0.032      0.124      0.300
 C8   C7 #13     N1     3    3   10    1     115.606      5.185      0.029      0.114      0.300
 N3   C7 #13     C8     9    3    3    1     115.045     -0.659      0.015     -0.007      0.300
 C8   C7 #13     N3     3    3    9    1     115.045     -0.659      0.029     -0.014      0.300
 N2   C8 #14     C7     9    3    3    1     117.238      1.534      0.013      0.015      0.300
 C7   C8 #14     N2     3    3    9    1     117.238      1.534      0.029      0.034      0.300
 N2   C8 #14     C9     9    3    1    0     126.101      6.313      0.013      0.061      0.300
 C9   C8 #14     N2     1    3    9    0     126.101      6.313      0.011      0.051      0.300
 C7   C8 #14     C9     3    3    1    2     116.586      1.974      0.029      0.021      0.145
 C9   C8 #14     C7     1    3    3    2     116.586      1.974      0.011      0.016      0.303
 C8   C9 #15     H9     3    1    5    0     109.202      0.817      0.011      0.003      0.157
 H9   C9 #15     C8     5    1    3    0     109.202      0.817      0.000      0.000      0.115
 C8   C9 #15     H10    3    1    5    0     110.590      2.205      0.011      0.009      0.157
 H10  C9 #15     C8     5    1    3    0     110.590      2.205      0.000      0.000      0.115
 C8   C9 #15     H11    3    1    5    0     110.258      1.873      0.011      0.008      0.157
 H11  C9 #15     C8     5    1    3    0     110.258      1.873      0.000      0.000      0.115
 H9   C9 #15     H10    5    1    5    0     108.995      0.159      0.000      0.000      0.115
 H10  C9 #15     H9     5    1    5    0     108.995      0.159      0.000      0.000      0.115
 H9   C9 #15     H11    5    1    5    0     109.430      0.594      0.000      0.000      0.115
 H11  C9 #15     H9     5    1    5    0     109.430      0.594      0.000      0.000      0.115
 H10  C9 #15     H11    5    1    5    0     108.340     -0.496      0.000      0.000      0.115
 H11  C9 #15     H10    5    1    5    0     108.340     -0.496      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2372


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   C7 #13         3 10  2  3        -3.727      -0.006     -0.020
 C2   N1   C7   C6 #12         3 10  3  2         3.692      -0.006     -0.020
 C6   N1   C7   C2 #8          2 10  3  3        -3.716      -0.006     -0.020
 O1   C2   N1   C3 #9          7  3 10  2        -3.705       0.035      0.116
 O1   C2   C3   N1 #4          7  3  2 10         3.472       0.031      0.116
 N1   C2   C3   O1 #1         10  3  2  7        -3.427       0.030      0.116
 C1   C3   C2   C4 #10         1  2  3  2        -0.655       0.000      0.026
 C1   C3   C4   C2 #8          1  2  2  3         0.702       0.000      0.026
 C2   C3   C4   C1 #7          3  2  2  1        -0.671       0.000      0.026
 C3   C4   C5   H6 #21         2  2  2  5         0.719       0.000      0.013
 C3   C4   H6   C5 #11         2  2  5  2        -0.724       0.000      0.013
 C5   C4   H6   C3 #9          2  2  5  2         0.698       0.000      0.013
 C4   C5   C6   H7 #22         2  2  2  5         1.807       0.001      0.013
 C4   C5   H7   C6 #12         2  2  5  2        -1.786       0.001      0.013
 C6   C5   H7   C4 #10         2  2  5  2         1.827       0.001      0.013
 N1   C6   C5   H8 #23        10  2  2  5        -2.308       0.002      0.020
 N1   C6   H8   C5 #11        10  2  5  2         2.198       0.002      0.020
 C5   C6   H8   N1 #4          2  2  5 10        -2.255       0.002      0.020
 N1   C7   N3   C8 #14        10  3  9  3        -2.323       0.015      0.130
 N1   C7   C8   N3 #6         10  3  3  9         1.994       0.011      0.130
 N3   C7   C8   N1 #4          9  3  3 10        -1.984       0.011      0.130
 N2   C8   C7   C9 #15         9  3  3  1        -2.653       0.020      0.130
 N2   C8   C9   C7 #13         9  3  1  3         2.920       0.024      0.130
 C7   C8   C9   N2 #5          3  3  1  9        -2.638       0.020      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1901


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #8      N1 #4      C6        7   3  10   2     0     174.082     0.064   0.000   6.000   0.000
 O1   C2 #8      N1 #4      C7        7   3  10   3     0     -10.198     0.617   0.776  -0.585  -0.145
 O1   C2 #8      C3 #9      C1        7   3   2   1     1       5.485    -0.693  -0.401   2.028  -0.318
 O1   C2 #8      C3 #9      C4        7   3   2   2     1    -173.763     0.024   0.362   1.978   0.000
 O2   N2 #5      C8 #14     C7        6   9   3   3     0    -177.654     0.027   0.000  16.000   0.000
 O2   N2 #5      C8 #14     C9        6   9   3   1     0      -0.938     0.004   0.000  16.000   0.000
 O3   N3 #6      C7 #13     N1        6   9   3  10     0      -8.956     0.388   0.000  16.000   0.000
 O3   N3 #6      C7 #13     C8        6   9   3   3     0     173.609     0.198   0.000  16.000   0.000
 N1   C2 #8      C3 #9      C1       10   3   2   1     1    -178.412     0.001  -0.084   2.214  -0.610
 N1   C2 #8      C3 #9      C4       10   3   2   2     1       2.340     0.476   0.095   1.583   0.380
 N1   C6 #12     C5 #11     C4       10   2   2   2     0       1.077     0.004   0.000  12.000   0.000
 N1   C6 #12     C5 #11     H7       10   2   2   5     0     178.966     0.004   0.000  12.000   0.000
 N1   C7 #13     C8 #14     N2       10   3   3   9     1     -66.092     0.501   0.000   0.600   0.000
 N1   C7 #13     C8 #14     C9       10   3   3   1     1     116.875     0.477   0.000   0.600   0.000
 N2   C8 #14     C7 #13     N3        9   3   3   9     1     111.708     0.518   0.000   0.600   0.000
 N2   C8 #14     C9 #15     H9        9   3   1   5     0     -72.729     0.397   0.000   0.400   0.300
 N2   C8 #14     C9 #15     H10       9   3   1   5     0     167.336     0.051   0.000   0.400   0.300
 N2   C8 #14     C9 #15     H11       9   3   1   5     0      47.537     0.249   0.000   0.400   0.300
 N3   C7 #13     N1 #4      C2        9   3  10   3     0     147.228     1.758   0.000   6.000   0.000
 N3   C7 #13     N1 #4      C6        9   3  10   2     0     -37.038     2.177   0.000   6.000   0.000
 N3   C7 #13     C8 #14     C9        9   3   3   1     1     -65.325     0.495   0.000   0.600   0.000
 C1   C3 #9      C4 #10     C5        1   2   2   2     0     179.537     0.001   0.000  12.000   0.000
 C1   C3 #9      C4 #10     H6        1   2   2   5     0       0.380     0.001   0.000  12.000   0.000
 C2   N1 #4      C6 #12     C5        3  10   2   2     0       0.107     0.000   0.000   6.000   0.000
 C2   N1 #4      C6 #12     H8        3  10   2   5     0     177.505     0.011   0.000   6.000   0.000
 C2   N1 #4      C7 #13     C8        3  10   3   3     2     -35.348     2.008   0.000   6.000   0.000
 C2   C3 #9      C1 #7      H3        3   2   1   5     2     -60.699     0.000   0.000   0.000  -0.108
 C2   C3 #9      C1 #7      H4        3   2   1   5     2     179.422     0.000   0.000   0.000  -0.108
 C2   C3 #9      C1 #7      H5        3   2   1   5     2      59.635     0.000   0.000   0.000  -0.108
 C2   C3 #9      C4 #10     C5        3   2   2   2     0      -1.269     0.006   0.000  12.000   0.000
 C2   C3 #9      C4 #10     H6        3   2   2   5     0     179.573     0.001   0.000  12.000   0.000
 C3   C2 #8      N1 #4      C6        2   3  10   2     2      -1.760     0.006   0.000   6.000   0.000
 C3   C2 #8      N1 #4      C7        2   3  10   3     2     173.960     0.066   0.000   6.000   0.000
 C3   C4 #10     C5 #11     C6        2   2   2   2     1      -0.436     0.971   0.094   1.621   0.877
 C3   C4 #10     C5 #11     H7        2   2   2   5     1    -178.372     0.000   0.317   1.421  -0.870
 C4   C3 #9      C1 #7      H3        2   2   1   5     0     118.513    -0.720   0.501  -0.410  -0.535
 C4   C3 #9      C1 #7      H4        2   2   1   5     0      -1.365    -0.034   0.501  -0.410  -0.535
 C4   C3 #9      C1 #7      H5        2   2   1   5     0    -121.152    -0.714   0.501  -0.410  -0.535
 C4   C5 #11     C6 #12     H8        2   2   2   5     0    -176.255     0.051   0.000  12.000   0.000
 C5   C6 #12     N1 #4      C7        2   2  10   3     0    -175.586     0.036   0.000   6.000   0.000
 C6   N1 #4      C7 #13     C8        2  10   3   3     2     140.385     2.439   0.000   6.000   0.000
 C6   C5 #11     C4 #10     H6        2   2   2   5     1     178.751     0.000   0.317   1.421  -0.870
 C7   N1 #4      C6 #12     H8        3  10   2   5     0       1.812     0.006   0.000   6.000   0.000
 C7   N3 #6      O3 #3      H2        3   9   6  21     0    -176.506     0.013   0.000   3.600   0.000
 C7   C8 #14     C9 #15     H9        3   3   1   5     2     104.006     0.372   0.000   0.000   0.446
 C7   C8 #14     C9 #15     H10       3   3   1   5     2     -15.929     0.373   0.000   0.000   0.446
 C7   C8 #14     C9 #15     H11       3   3   1   5     2    -135.728     0.375   0.000   0.000   0.446
 C8   N2 #5      O2 #2      H1        3   9   6  21     0    -178.385     0.003   0.000   3.600   0.000
 H6   C4 #10     C5 #11     H7        5   2   2   5     1       0.815    -0.406  -0.406   1.767   0.000
 H7   C5 #11     C6 #12     H8        5   2   2   5     0       1.635     0.010   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    12.6121


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    70.254    26.379    55.149   -28.770    32.518    11.357

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.977   -0.053    0.016   -0.069   15.841  3.526  0.076 
 N1 #4      O2 #2       4.313   -0.045    0.011   -0.056    5.874  3.742  0.071 
 N1 #4      O3 #3       2.768    1.321    2.322   -1.001    6.820  3.742  0.071 
 N2 #5      O1 #1       3.286   -0.017    0.270   -0.287   29.108  3.655  0.072 
 N2 #5      N1 #4       3.025    0.555    1.233   -0.678    9.516  3.841  0.072 
 N3 #6      O1 #1       3.983   -0.058    0.024   -0.082   24.077  3.655  0.072 
 N3 #6      N2 #5       3.296    0.045    0.403   -0.357   19.588  3.789  0.072 
 C1 #7      O1 #1       2.781    1.187    2.104   -0.917   -6.931  3.747  0.067 
 C1 #7      N1 #4       3.821   -0.069    0.095   -0.164   -2.036  3.914  0.070 
 C2 #8      O2 #2       4.343   -0.044    0.012   -0.056  -15.683  3.799  0.067 
 C2 #8      O3 #3       4.022   -0.060    0.032   -0.092  -16.917  3.799  0.067 
 C2 #8      N2 #5       3.318    0.098    0.488   -0.390  -31.138  3.892  0.069 
 C2 #8      N3 #6       3.616   -0.049    0.174   -0.223  -21.453  3.892  0.069 
 C3 #9      N2 #5       4.516   -0.047    0.014   -0.061    4.619  4.015  0.066 
 C4 #10     O1 #1       3.551   -0.024    0.206   -0.230    5.913  3.916  0.061 
 C4 #10     N1 #4       2.801    2.771    4.251   -1.480    3.001  4.055  0.068 
 C5 #11     O1 #1       4.044   -0.058    0.040   -0.099    6.936  3.916  0.061 
 C5 #11     O3 #3       3.994   -0.062    0.052   -0.114    4.151  3.936  0.063 
 C5 #11     N3 #6       4.338   -0.056    0.024   -0.080    5.824  4.015  0.066 
 C5 #11     C1 #7       3.818   -0.052    0.151   -0.204   -1.335  4.075  0.067 
 C5 #11     C2 #8       2.816    2.856    4.356   -1.499   -8.024  4.095  0.067 
 C6 #12     O1 #1       3.570   -0.029    0.194   -0.222    1.608  3.916  0.061 
 C6 #12     O3 #3       2.795    1.895    3.040   -1.146    1.613  3.936  0.063 
 C6 #12     N2 #5       4.002   -0.066    0.069   -0.136    1.724  4.015  0.066 
 C6 #12     N3 #6       3.014    1.023    1.874   -0.851    1.710  4.015  0.066 
 C6 #12     C1 #7       4.285   -0.061    0.035   -0.096   -0.434  4.075  0.067 
 C6 #12     C3 #9       2.791    4.015    5.884   -1.869    0.445  4.193  0.068 
 C7 #13     O1 #1       2.800    1.183    2.092   -0.909  -25.402  3.776  0.066 
 C7 #13     O2 #2       3.647   -0.063    0.113   -0.175  -11.577  3.799  0.067 
 C7 #13     C3 #9       3.771   -0.041    0.188   -0.229   -4.115  4.095  0.067 
 C7 #13     C4 #10      4.199   -0.065    0.049   -0.114   -5.979  4.095  0.067 
 C7 #13     C5 #11      3.656   -0.006    0.274   -0.280   -5.141  4.095  0.067 
 C8 #14     O1 #1       2.702    1.815    2.956   -1.141  -26.753  3.776  0.066 
 C8 #14     O3 #3       3.651   -0.063    0.111   -0.174   -8.821  3.799  0.067 
 C8 #14     C2 #8       2.859    1.818    2.976   -1.158   20.504  3.984  0.068 
 C8 #14     C3 #9       4.292   -0.062    0.037   -0.098   -3.683  4.095  0.067 
 C8 #14     C6 #12      3.668   -0.011    0.264   -0.275   -1.068  4.095  0.067 
 C9 #15     O1 #1       3.070    0.253    0.739   -0.486   -3.701  3.747  0.067 
 C9 #15     O2 #2       2.691    1.939    3.141   -1.202   -1.868  3.771  0.068 
 C9 #15     O3 #3       4.313   -0.044    0.012   -0.056   -1.565  3.771  0.068 
 C9 #15     N1 #4       3.571   -0.034    0.220   -0.254   -0.961  3.914  0.070 
 C9 #15     N3 #6       3.066    0.478    1.103   -0.625   -2.501  3.867  0.069 
 C9 #15     C2 #8       3.688   -0.049    0.167   -0.216    3.336  3.961  0.068 
 H1 #16     C8 #14      3.003   -0.015    0.106   -0.121   12.693  3.299  0.033 
 H2 #17     C7 #13      3.026   -0.018    0.097   -0.115   16.516  3.299  0.033 
 H3 #18     O1 #1       2.743    0.088    0.319   -0.231    0.000  3.280  0.036 
 H3 #18     C2 #8       2.840    0.238    0.509   -0.271    0.000  3.633  0.027 
 H3 #18     C4 #10      3.205    0.045    0.192   -0.147    0.000  3.793  0.025 
 H4 #19     C2 #8       3.498   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H4 #19     C4 #10      2.647    0.896    1.397   -0.501    0.000  3.793  0.025 
 H5 #20     O1 #1       2.795    0.053    0.258   -0.205    0.000  3.280  0.036 
 H5 #20     C2 #8       2.831    0.250    0.527   -0.277    0.000  3.633  0.027 
 H5 #20     C4 #10      3.219    0.040    0.183   -0.143    0.000  3.793  0.025 
 H6 #21     C1 #7       2.755    0.331    0.648   -0.317    1.841  3.599  0.028 
 H6 #21     C2 #8       3.465   -0.025    0.050   -0.075    6.542  3.633  0.027 
 H6 #21     C6 #12      3.361    0.002    0.110   -0.108   -0.449  3.793  0.025 
 H6 #21     H4 #19      2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H7 #22     N1 #4       3.378   -0.026    0.058   -0.084   -2.496  3.563  0.030 
 H7 #22     C2 #8       3.901   -0.023    0.011   -0.034    7.760  3.633  0.027 
 H7 #22     C3 #9       3.379   -0.001    0.103   -0.104   -1.349  3.793  0.025 
 H7 #22     H6 #21      2.465    0.063    0.208   -0.145    2.229  2.970  0.022 
 H8 #23     O3 #3       2.315    1.324    2.056   -0.732   -7.099  3.325  0.035 
 H8 #23     N3 #6       2.748    0.240    0.533   -0.293   -9.133  3.489  0.031 
 H8 #23     C2 #8       3.387   -0.020    0.066   -0.087    6.690  3.633  0.027 
 H8 #23     C3 #9       3.875   -0.024    0.019   -0.043   -1.571  3.793  0.025 
 H8 #23     C4 #10      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H8 #23     C7 #13      2.607    0.737    1.206   -0.469    7.171  3.633  0.027 
 H8 #23     H7 #22      2.442    0.076    0.230   -0.154    2.249  2.970  0.022 
 H9 #24     O2 #2       2.863    0.035    0.222   -0.187    0.000  3.325  0.035 
 H9 #24     N2 #5       2.906    0.083    0.288   -0.205    0.000  3.489  0.031 
 H9 #24     N3 #6       3.303   -0.027    0.062   -0.089    0.000  3.489  0.031 
 H9 #24     C7 #13      3.170    0.015    0.148   -0.133    0.000  3.633  0.027 
 H10 #25    O1 #1       2.991   -0.017    0.115   -0.132    0.000  3.280  0.036 
 H10 #25    N1 #4       3.516   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H10 #25    N2 #5       3.362   -0.030    0.050   -0.079    0.000  3.489  0.031 
 H10 #25    N3 #6       2.941    0.062    0.251   -0.189    0.000  3.489  0.031 
 H10 #25    C2 #8       3.620   -0.027    0.029   -0.056    0.000  3.633  0.027 
 H10 #25    C7 #13      2.609    0.730    1.197   -0.467    0.000  3.633  0.027 
 H11 #26    O1 #1       2.994   -0.018    0.113   -0.131    0.000  3.280  0.036 
 H11 #26    O2 #2       2.542    0.423    0.825   -0.402    0.000  3.325  0.035 
 H11 #26    N2 #5       2.778    0.200    0.474   -0.273    0.000  3.489  0.031 
 H11 #26    C2 #8       3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H11 #26    C7 #13      3.383   -0.020    0.067   -0.087    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DODNOZ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        43    S1 #2        18    O1 #3        32    O2 #4        32
 C1 #5         1    C2 #6         1    S2 #7        18    O3 #8        32
 O4 #9        32    C3 #10        1    C4 #11        1    S3 #12       18
 O5 #13       32    O6 #14       32    C7 #15        1    C8 #16        1
 H11 #17       5    H12 #18       5    H21 #19       5    H22 #20       5
 H23 #21       5    H31 #22       5    H32 #23       5    H41 #24       5
 H42 #25       5    H43 #26       5    H71 #27       5    H72 #28       5
 H81 #29       5    H82 #30       5    H83 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NSO2   S1 #2       SO2N   O1 #3       O2S    O2 #4       O2S 
 C1 #5       CR     C2 #6       CR     S2 #7       SO2N   O3 #8       O2S 
 O4 #9       O2S    C3 #10      CR     C4 #11      CR     S3 #12      SO2N
 O5 #13      O2S    O6 #14      O2S    C7 #15      CR     C8 #16      CR  
 H11 #17     HC     H12 #18     HC     H21 #19     HC     H22 #20     HC  
 H23 #21     HC     H31 #22     HC     H32 #23     HC     H41 #24     HC  
 H42 #25     HC     H43 #26     HC     H71 #27     HC     H72 #28     HC  
 H81 #29     HC     H82 #30     HC     H83 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.414    S1 #2      1.333    O1 #3     -0.650    O2 #4     -0.650
 C1 #5      0.105    C2 #6      0.000    S2 #7      1.333    O3 #8     -0.650
 O4 #9     -0.650    C3 #10     0.105    C4 #11     0.000    S3 #12     1.333
 O5 #13    -0.650    O6 #14    -0.650    C7 #15     0.105    C8 #16     0.000
 H11 #17    0.000    H12 #18    0.000    H21 #19    0.000    H22 #20    0.000
 H23 #21    0.000    H31 #22    0.000    H32 #23    0.000    H41 #24    0.000
 H42 #25    0.000    H43 #26    0.000    H71 #27    0.000    H72 #28    0.000
 H81 #29    0.000    H82 #30    0.000    H83 #31    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    S1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    S2 #7      0.000    O3 #8      0.000
 O4 #9      0.000    C3 #10     0.000    C4 #11     0.000    S3 #12     0.000
 O5 #13     0.000    O6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 H11 #17    0.000    H12 #18    0.000    H21 #19    0.000    H22 #20    0.000
 H23 #21    0.000    H31 #22    0.000    H32 #23    0.000    H41 #24    0.000
 H42 #25    0.000    H43 #26    0.000    H71 #27    0.000    H72 #28    0.000
 H81 #29    0.000    H82 #30    0.000    H83 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -309.76326
 
 Bond Stretching          2.05313
 Angle Bending            9.21711
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.07468
 Bond Torsion
     Rotatable Bonds     -5.35833
     Ring Bonds           0.00000
     Total Torsion       -5.35833
 Nonbonded
     vdW Repulsion       50.97192
     vdW Attraction     -38.02693
     Net vdW             12.94499
 Electrostatic         -328.54547
 
     RMS gradient =  2.01E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      S1 #2         43   18     0      1.662    1.710   -0.048     0.615     3.301
 N1 #1      S2 #7         43   18     0      1.671    1.710   -0.039     0.400     3.301
 N1 #1      S3 #12        43   18     0      1.665    1.710   -0.045     0.531     3.301
 S1 #2      O1 #3         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #2      O2 #4         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #2      C1 #5         18    1     0      1.796    1.772    0.024     0.130     3.258
 C1 #5      C2 #6          1    1     0      1.514    1.508    0.006     0.010     4.258
 C1 #5      H11 #17        1    5     0      1.090    1.093   -0.003     0.003     4.766
 C1 #5      H12 #18        1    5     0      1.097    1.093    0.004     0.004     4.766
 C2 #6      H21 #19        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #6      H22 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H23 #21        1    5     0      1.094    1.093    0.001     0.001     4.766
 S2 #7      O3 #8         18   32     0      1.450    1.450    0.000     0.000    10.748
 S2 #7      O4 #9         18   32     0      1.448    1.450   -0.002     0.002    10.748
 S2 #7      C3 #10        18    1     0      1.793    1.772    0.021     0.100     3.258
 C3 #10     C4 #11         1    1     0      1.515    1.508    0.007     0.015     4.258
 C3 #10     H31 #22        1    5     0      1.089    1.093   -0.004     0.005     4.766
 C3 #10     H32 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #11     H41 #24        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C4 #11     H42 #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #11     H43 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 S3 #12     O5 #13        18   32     0      1.449    1.450   -0.001     0.000    10.748
 S3 #12     O6 #14        18   32     0      1.450    1.450    0.000     0.000    10.748
 S3 #12     C7 #15        18    1     0      1.802    1.772    0.030     0.193     3.258
 C7 #15     C8 #16         1    1     0      1.518    1.508    0.010     0.030     4.258
 C7 #15     H71 #27        1    5     0      1.090    1.093   -0.003     0.003     4.766
 C7 #15     H72 #28        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #16     H81 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     H82 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #16     H83 #31        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.0531


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   N1 #1      S2    18   43   18    0     116.355    120.463     -4.108      0.435      1.144
 S1   N1 #1      S3    18   43   18    0     118.033    120.463     -2.430      0.151      1.144
 S2   N1 #1      S3    18   43   18    0     116.721    120.463     -3.742      0.360      1.144
 N1   S1 #2      O1    43   18   32    0     108.740    108.548      0.192      0.001      1.569
 N1   S1 #2      O2    43   18   32    0     108.868    108.548      0.320      0.004      1.569
 N1   S1 #2      C1    43   18    1    0     106.804     98.014      8.790      2.303      1.449
 O1   S1 #2      O2    32   18   32    0     119.572    120.924     -1.352      0.063      1.569
 O1   S1 #2      C1    32   18    1    0     104.305    107.066     -2.761      0.246      1.446
 O2   S1 #2      C1    32   18    1    0     107.815    107.066      0.749      0.018      1.446
 S1   C1 #5      C2    18    1    1    0     113.598    109.315      4.283      0.426      1.093
 S1   C1 #5      H11   18    1    5    0     110.058    106.855      3.203      0.146      0.663
 S1   C1 #5      H12   18    1    5    0     105.345    106.855     -1.510      0.034      0.663
 C2   C1 #5      H11    1    1    5    0     111.956    110.549      1.407      0.027      0.636
 C2   C1 #5      H12    1    1    5    0     109.192    110.549     -1.357      0.026      0.636
 H11  C1 #5      H12    5    1    5    0     106.212    108.836     -2.624      0.079      0.516
 C1   C2 #6      H21    1    1    5    0     110.132    110.549     -0.417      0.002      0.636
 C1   C2 #6      H22    1    1    5    0     111.652    110.549      1.103      0.017      0.636
 C1   C2 #6      H23    1    1    5    0     111.176    110.549      0.627      0.005      0.636
 H21  C2 #6      H22    5    1    5    0     107.696    108.836     -1.140      0.015      0.516
 H21  C2 #6      H23    5    1    5    0     107.995    108.836     -0.841      0.008      0.516
 H22  C2 #6      H23    5    1    5    0     108.045    108.836     -0.791      0.007      0.516
 N1   S2 #7      O3    43   18   32    0     110.384    108.548      1.836      0.115      1.569
 N1   S2 #7      O4    43   18   32    0     109.120    108.548      0.572      0.011      1.569
 N1   S2 #7      C3    43   18    1    0     104.593     98.014      6.579      1.312      1.449
 O3   S2 #7      O4    32   18   32    0     117.687    120.924     -3.237      0.369      1.569
 O3   S2 #7      C3    32   18    1    0     105.659    107.066     -1.407      0.063      1.446
 O4   S2 #7      C3    32   18    1    0     108.540    107.066      1.474      0.068      1.446
 S2   C3 #10     C4    18    1    1    0     112.813    109.315      3.498      0.286      1.093
 S2   C3 #10     H31   18    1    5    0     109.994    106.855      3.139      0.140      0.663
 S2   C3 #10     H32   18    1    5    0     105.760    106.855     -1.095      0.018      0.663
 C4   C3 #10     H31    1    1    5    0     111.422    110.549      0.873      0.011      0.636
 C4   C3 #10     H32    1    1    5    0     109.520    110.549     -1.029      0.015      0.636
 H31  C3 #10     H32    5    1    5    0     107.014    108.836     -1.822      0.038      0.516
 C3   C4 #11     H41    1    1    5    0     111.564    110.549      1.015      0.014      0.636
 C3   C4 #11     H42    1    1    5    0     110.209    110.549     -0.340      0.002      0.636
 C3   C4 #11     H43    1    1    5    0     111.231    110.549      0.682      0.006      0.636
 H41  C4 #11     H42    5    1    5    0     108.023    108.836     -0.813      0.008      0.516
 H41  C4 #11     H43    5    1    5    0     107.693    108.836     -1.143      0.015      0.516
 H42  C4 #11     H43    5    1    5    0     107.978    108.836     -0.858      0.008      0.516
 N1   S3 #12     O5    43   18   32    0     108.283    108.548     -0.265      0.002      1.569
 N1   S3 #12     O6    43   18   32    0     109.224    108.548      0.676      0.016      1.569
 N1   S3 #12     C7    43   18    1    0     104.850     98.014      6.836      1.413      1.449
 O5   S3 #12     O6    32   18   32    0     117.148    120.924     -3.776      0.503      1.569
 O5   S3 #12     C7    32   18    1    0     109.481    107.066      2.415      0.182      1.446
 O6   S3 #12     C7    32   18    1    0     107.170    107.066      0.104      0.000      1.446
 S3   C7 #15     C8    18    1    1    0     110.910    109.315      1.595      0.060      1.093
 S3   C7 #15     H71   18    1    5    0     109.285    106.855      2.430      0.084      0.663
 S3   C7 #15     H72   18    1    5    0     107.915    106.855      1.060      0.016      0.663
 C8   C7 #15     H71    1    1    5    0     109.278    110.549     -1.271      0.023      0.636
 C8   C7 #15     H72    1    1    5    0     109.907    110.549     -0.642      0.006      0.636
 H71  C7 #15     H72    5    1    5    0     109.520    108.836      0.684      0.005      0.516
 C7   C8 #16     H81    1    1    5    0     111.053    110.549      0.504      0.004      0.636
 C7   C8 #16     H82    1    1    5    0     110.304    110.549     -0.245      0.001      0.636
 C7   C8 #16     H83    1    1    5    0     111.213    110.549      0.664      0.006      0.636
 H81  C8 #16     H82    5    1    5    0     108.235    108.836     -0.601      0.004      0.516
 H81  C8 #16     H83    5    1    5    0     107.821    108.836     -1.015      0.012      0.516
 H82  C8 #16     H83    5    1    5    0     108.098    108.836     -0.738      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.2171


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   N1 #1      S2    18   43   18    0     116.355     -4.108     -0.048      0.250      0.500
 S2   N1 #1      S1    18   43   18    0     116.355     -4.108     -0.039      0.203      0.500
 S1   N1 #1      S3    18   43   18    0     118.033     -2.430     -0.048      0.148      0.500
 S3   N1 #1      S1    18   43   18    0     118.033     -2.430     -0.045      0.138      0.500
 S2   N1 #1      S3    18   43   18    0     116.721     -3.742     -0.039      0.185      0.500
 S3   N1 #1      S2    18   43   18    0     116.721     -3.742     -0.045      0.212      0.500
 N1   S1 #2      O1    43   18   32    0     108.740      0.192     -0.048     -0.007      0.281
 O1   S1 #2      N1    32   18   43    0     108.740      0.192      0.001      0.000      0.384
 N1   S1 #2      O2    43   18   32    0     108.868      0.320     -0.048     -0.011      0.281
 O2   S1 #2      N1    32   18   43    0     108.868      0.320     -0.001      0.000      0.384
 N1   S1 #2      C1    43   18    1    0     106.804      8.790     -0.048     -0.649      0.607
 C1   S1 #2      N1     1   18   43    0     106.804      8.790      0.024     -0.004     -0.008
 O1   S1 #2      O2    32   18   32    0     119.572     -1.352      0.001     -0.002      0.404
 O2   S1 #2      O1    32   18   32    0     119.572     -1.352     -0.001      0.002      0.404
 O1   S1 #2      C1    32   18    1    0     104.305     -2.761      0.001     -0.003      0.390
 C1   S1 #2      O1     1   18   32    0     104.305     -2.761      0.024      0.015     -0.091
 O2   S1 #2      C1    32   18    1    0     107.815      0.749     -0.001     -0.001      0.390
 C1   S1 #2      O2     1   18   32    0     107.815      0.749      0.024     -0.004     -0.091
 S1   C1 #5      C2    18    1    1    0     113.598      4.283      0.024      0.130      0.500
 C2   C1 #5      S1     1    1   18    0     113.598      4.283      0.006      0.019      0.300
 S1   C1 #5      H11   18    1    5    0     110.058      3.203      0.024      0.042      0.218
 H11  C1 #5      S1     5    1   18    0     110.058      3.203     -0.003     -0.003      0.121
 S1   C1 #5      H12   18    1    5    0     105.345     -1.510      0.024     -0.020      0.218
 H12  C1 #5      S1     5    1   18    0     105.345     -1.510      0.004     -0.002      0.121
 C2   C1 #5      H11    1    1    5    0     111.956      1.407      0.006      0.005      0.227
 H11  C1 #5      C2     5    1    1    0     111.956      1.407     -0.003     -0.001      0.070
 C2   C1 #5      H12    1    1    5    0     109.192     -1.357      0.006     -0.005      0.227
 H12  C1 #5      C2     5    1    1    0     109.192     -1.357      0.004     -0.001      0.070
 H11  C1 #5      H12    5    1    5    0     106.212     -2.624     -0.003      0.002      0.115
 H12  C1 #5      H11    5    1    5    0     106.212     -2.624      0.004     -0.003      0.115
 C1   C2 #6      H21    1    1    5    0     110.132     -0.417      0.006     -0.001      0.227
 H21  C2 #6      C1     5    1    1    0     110.132     -0.417      0.001      0.000      0.070
 C1   C2 #6      H22    1    1    5    0     111.652      1.103      0.006      0.004      0.227
 H22  C2 #6      C1     5    1    1    0     111.652      1.103      0.000      0.000      0.070
 C1   C2 #6      H23    1    1    5    0     111.176      0.627      0.006      0.002      0.227
 H23  C2 #6      C1     5    1    1    0     111.176      0.627      0.001      0.000      0.070
 H21  C2 #6      H22    5    1    5    0     107.696     -1.140      0.001      0.000      0.115
 H22  C2 #6      H21    5    1    5    0     107.696     -1.140      0.000      0.000      0.115
 H21  C2 #6      H23    5    1    5    0     107.995     -0.841      0.001      0.000      0.115
 H23  C2 #6      H21    5    1    5    0     107.995     -0.841      0.001      0.000      0.115
 H22  C2 #6      H23    5    1    5    0     108.045     -0.791      0.000      0.000      0.115
 H23  C2 #6      H22    5    1    5    0     108.045     -0.791      0.001      0.000      0.115
 N1   S2 #7      O3    43   18   32    0     110.384      1.836     -0.039     -0.051      0.281
 O3   S2 #7      N1    32   18   43    0     110.384      1.836      0.000      0.000      0.384
 N1   S2 #7      O4    43   18   32    0     109.120      0.572     -0.039     -0.016      0.281
 O4   S2 #7      N1    32   18   43    0     109.120      0.572     -0.002     -0.001      0.384
 N1   S2 #7      C3    43   18    1    0     104.593      6.579     -0.039     -0.396      0.607
 C3   S2 #7      N1     1   18   43    0     104.593      6.579      0.021     -0.003     -0.008
 O3   S2 #7      O4    32   18   32    0     117.687     -3.237      0.000      0.001      0.404
 O4   S2 #7      O3    32   18   32    0     117.687     -3.237     -0.002      0.006      0.404
 O3   S2 #7      C3    32   18    1    0     105.659     -1.407      0.000      0.000      0.390
 C3   S2 #7      O3     1   18   32    0     105.659     -1.407      0.021      0.007     -0.091
 O4   S2 #7      C3    32   18    1    0     108.540      1.474     -0.002     -0.002      0.390
 C3   S2 #7      O4     1   18   32    0     108.540      1.474      0.021     -0.007     -0.091
 S2   C3 #10     C4    18    1    1    0     112.813      3.498      0.021      0.093      0.500
 C4   C3 #10     S2     1    1   18    0     112.813      3.498      0.007      0.019      0.300
 S2   C3 #10     H31   18    1    5    0     109.994      3.139      0.021      0.036      0.218
 H31  C3 #10     S2     5    1   18    0     109.994      3.139     -0.004     -0.004      0.121
 S2   C3 #10     H32   18    1    5    0     105.760     -1.095      0.021     -0.013      0.218
 H32  C3 #10     S2     5    1   18    0     105.760     -1.095      0.003     -0.001      0.121
 C4   C3 #10     H31    1    1    5    0     111.422      0.873      0.007      0.004      0.227
 H31  C3 #10     C4     5    1    1    0     111.422      0.873     -0.004     -0.001      0.070
 C4   C3 #10     H32    1    1    5    0     109.520     -1.029      0.007     -0.004      0.227
 H32  C3 #10     C4     5    1    1    0     109.520     -1.029      0.003     -0.001      0.070
 H31  C3 #10     H32    5    1    5    0     107.014     -1.822     -0.004      0.002      0.115
 H32  C3 #10     H31    5    1    5    0     107.014     -1.822      0.003     -0.002      0.115
 C3   C4 #11     H41    1    1    5    0     111.564      1.015      0.007      0.004      0.227
 H41  C4 #11     C3     5    1    1    0     111.564      1.015     -0.001      0.000      0.070
 C3   C4 #11     H42    1    1    5    0     110.209     -0.340      0.007     -0.001      0.227
 H42  C4 #11     C3     5    1    1    0     110.209     -0.340      0.001      0.000      0.070
 C3   C4 #11     H43    1    1    5    0     111.231      0.682      0.007      0.003      0.227
 H43  C4 #11     C3     5    1    1    0     111.231      0.682      0.002      0.000      0.070
 H41  C4 #11     H42    5    1    5    0     108.023     -0.813     -0.001      0.000      0.115
 H42  C4 #11     H41    5    1    5    0     108.023     -0.813      0.001      0.000      0.115
 H41  C4 #11     H43    5    1    5    0     107.693     -1.143     -0.001      0.000      0.115
 H43  C4 #11     H41    5    1    5    0     107.693     -1.143      0.002      0.000      0.115
 H42  C4 #11     H43    5    1    5    0     107.978     -0.858      0.001      0.000      0.115
 H43  C4 #11     H42    5    1    5    0     107.978     -0.858      0.002      0.000      0.115
 N1   S3 #12     O5    43   18   32    0     108.283     -0.265     -0.045      0.008      0.281
 O5   S3 #12     N1    32   18   43    0     108.283     -0.265     -0.001      0.000      0.384
 N1   S3 #12     O6    43   18   32    0     109.224      0.676     -0.045     -0.022      0.281
 O6   S3 #12     N1    32   18   43    0     109.224      0.676      0.000      0.000      0.384
 N1   S3 #12     C7    43   18    1    0     104.850      6.836     -0.045     -0.471      0.607
 C7   S3 #12     N1     1   18   43    0     104.850      6.836      0.030     -0.004     -0.008
 O5   S3 #12     O6    32   18   32    0     117.148     -3.776     -0.001      0.003      0.404
 O6   S3 #12     O5    32   18   32    0     117.148     -3.776      0.000      0.001      0.404
 O5   S3 #12     C7    32   18    1    0     109.481      2.415     -0.001     -0.002      0.390
 C7   S3 #12     O5     1   18   32    0     109.481      2.415      0.030     -0.016     -0.091
 O6   S3 #12     C7    32   18    1    0     107.170      0.104      0.000      0.000      0.390
 C7   S3 #12     O6     1   18   32    0     107.170      0.104      0.030     -0.001     -0.091
 S3   C7 #15     C8    18    1    1    0     110.910      1.595      0.030      0.059      0.500
 C8   C7 #15     S3     1    1   18    0     110.910      1.595      0.010      0.012      0.300
 S3   C7 #15     H71   18    1    5    0     109.285      2.430      0.030      0.039      0.218
 H71  C7 #15     S3     5    1   18    0     109.285      2.430     -0.003     -0.002      0.121
 S3   C7 #15     H72   18    1    5    0     107.915      1.060      0.030      0.017      0.218
 H72  C7 #15     S3     5    1   18    0     107.915      1.060     -0.001      0.000      0.121
 C8   C7 #15     H71    1    1    5    0     109.278     -1.271      0.010     -0.007      0.227
 H71  C7 #15     C8     5    1    1    0     109.278     -1.271     -0.003      0.001      0.070
 C8   C7 #15     H72    1    1    5    0     109.907     -0.642      0.010     -0.004      0.227
 H72  C7 #15     C8     5    1    1    0     109.907     -0.642     -0.001      0.000      0.070
 H71  C7 #15     H72    5    1    5    0     109.520      0.684     -0.003     -0.001      0.115
 H72  C7 #15     H71    5    1    5    0     109.520      0.684     -0.001      0.000      0.115
 C7   C8 #16     H81    1    1    5    0     111.053      0.504      0.010      0.003      0.227
 H81  C8 #16     C7     5    1    1    0     111.053      0.504      0.002      0.000      0.070
 C7   C8 #16     H82    1    1    5    0     110.304     -0.245      0.010     -0.001      0.227
 H82  C8 #16     C7     5    1    1    0     110.304     -0.245      0.001      0.000      0.070
 C7   C8 #16     H83    1    1    5    0     111.213      0.664      0.010      0.004      0.227
 H83  C8 #16     C7     5    1    1    0     111.213      0.664      0.002      0.000      0.070
 H81  C8 #16     H82    5    1    5    0     108.235     -0.601      0.002      0.000      0.115
 H82  C8 #16     H81    5    1    5    0     108.235     -0.601      0.001      0.000      0.115
 H81  C8 #16     H83    5    1    5    0     107.821     -1.015      0.002      0.000      0.115
 H83  C8 #16     H81    5    1    5    0     107.821     -1.015      0.002      0.000      0.115
 H82  C8 #16     H83    5    1    5    0     108.098     -0.738      0.001      0.000      0.115
 H83  C8 #16     H82    5    1    5    0     108.098     -0.738      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0747


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   S2   S3 #12        18 43 18 18        29.295       0.000      0.000
 S1   N1   S3   S2 #7         18 43 18 18       -29.784       0.000      0.000
 S2   N1   S3   S1 #2         18 43 18 18        29.398       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   S1 #2      C1 #5      C2       43  18   1   1     0      46.244     0.012   0.000   0.000   0.100
 N1   S1 #2      C1 #5      H11      43  18   1   5     0     -80.188    -0.369   0.000  -0.412   0.121
 N1   S1 #2      C1 #5      H12      43  18   1   5     0     165.707    -0.009   0.000  -0.412   0.121
 N1   S2 #7      C3 #10     C4       43  18   1   1     0      58.449     0.000   0.000   0.000   0.100
 N1   S2 #7      C3 #10     H31      43  18   1   5     0     -66.630    -0.344   0.000  -0.412   0.121
 N1   S2 #7      C3 #10     H32      43  18   1   5     0     178.142     0.000   0.000  -0.412   0.121
 N1   S3 #12     C7 #15     C8       43  18   1   1     0    -175.495     0.001   0.000   0.000   0.100
 N1   S3 #12     C7 #15     H71      43  18   1   5     0      63.965    -0.331   0.000  -0.412   0.121
 N1   S3 #12     C7 #15     H72      43  18   1   5     0     -55.058    -0.275   0.000  -0.412   0.121
 S1   N1 #1      S2 #7      O3       18  43  18  32     0    -168.660     0.030   0.000   0.000   0.350
 S1   N1 #1      S2 #7      O4       18  43  18  32     0     -37.859     0.105   0.000   0.000   0.350
 S1   N1 #1      S2 #7      C3       18  43  18   1     0      78.118     0.073   0.000   0.000   0.350
 S1   N1 #1      S3 #12     O5       18  43  18  32     0    -152.442     0.153   0.000   0.000   0.350
 S1   N1 #1      S3 #12     O6       18  43  18  32     0     -23.823     0.231   0.000   0.000   0.350
 S1   N1 #1      S3 #12     C7       18  43  18   1     0      90.753     0.182   0.000   0.000   0.350
 S1   C1 #5      C2 #6      H21      18   1   1   5     0     174.774     0.006   0.000   0.000   0.300
 S1   C1 #5      C2 #6      H22      18   1   1   5     0     -65.632     0.006   0.000   0.000   0.300
 S1   C1 #5      C2 #6      H23      18   1   1   5     0      55.112     0.005   0.000   0.000   0.300
 O1   S1 #2      N1 #1      S2       32  18  43  18     0     -38.282     0.101   0.000   0.000   0.350
 O1   S1 #2      N1 #1      S3       32  18  43  18     0     175.384     0.005   0.000   0.000   0.350
 O1   S1 #2      C1 #5      C2       32  18   1   1     0     -68.802     0.005   0.000   0.000   0.100
 O1   S1 #2      C1 #5      H11      32  18   1   5     0     164.766     0.099   0.000   0.585   0.388
 O1   S1 #2      C1 #5      H12      32  18   1   5     0      50.661     0.373   0.000   0.585   0.388
 O2   S1 #2      N1 #1      S2       32  18  43  18     0      93.529     0.207   0.000   0.000   0.350
 O2   S1 #2      N1 #1      S3       32  18  43  18     0     -52.805     0.012   0.000   0.000   0.350
 O2   S1 #2      C1 #5      C2       32  18   1   1     0     163.108     0.018   0.000   0.000   0.100
 O2   S1 #2      C1 #5      H11      32  18   1   5     0      36.676     0.336   0.000   0.585   0.388
 O2   S1 #2      C1 #5      H12      32  18   1   5     0     -77.429     0.633   0.000   0.585   0.388
 C1   S1 #2      N1 #1      S2        1  18  43  18     0    -150.306     0.172   0.000   0.000   0.350
 C1   S1 #2      N1 #1      S3        1  18  43  18     0      63.359     0.003   0.000   0.000   0.350
 S2   N1 #1      S3 #12     O5       18  43  18  32     0      61.346     0.000   0.000   0.000   0.350
 S2   N1 #1      S3 #12     O6       18  43  18  32     0    -170.036     0.023   0.000   0.000   0.350
 S2   N1 #1      S3 #12     C7       18  43  18   1     0     -55.460     0.005   0.000   0.000   0.350
 S2   C3 #10     C4 #11     H41      18   1   1   5     0     -61.944     0.001   0.000   0.000   0.300
 S2   C3 #10     C4 #11     H42      18   1   1   5     0     178.057     0.001   0.000   0.000   0.300
 S2   C3 #10     C4 #11     H43      18   1   1   5     0      58.330     0.001   0.000   0.000   0.300
 O3   S2 #7      N1 #1      S3       32  18  43  18     0     -21.877     0.247   0.000   0.000   0.350
 O3   S2 #7      C3 #10     C4       32  18   1   1     0     -58.089     0.000   0.000   0.000   0.100
 O3   S2 #7      C3 #10     H31      32  18   1   5     0     176.832     0.004   0.000   0.585   0.388
 O3   S2 #7      C3 #10     H32      32  18   1   5     0      61.605     0.453   0.000   0.585   0.388
 O4   S2 #7      N1 #1      S3       32  18  43  18     0     108.924     0.321   0.000   0.000   0.350
 O4   S2 #7      C3 #10     C4       32  18   1   1     0     174.827     0.002   0.000   0.000   0.100
 O4   S2 #7      C3 #10     H31      32  18   1   5     0      49.749     0.368   0.000   0.585   0.388
 O4   S2 #7      C3 #10     H32      32  18   1   5     0     -65.479     0.492   0.000   0.585   0.388
 C3   S2 #7      N1 #1      S3        1  18  43  18     0    -135.099     0.298   0.000   0.000   0.350
 S3   C7 #15     C8 #16     H81      18   1   1   5     0     -59.498     0.000   0.000   0.000   0.300
 S3   C7 #15     C8 #16     H82      18   1   1   5     0    -179.493     0.000   0.000   0.000   0.300
 S3   C7 #15     C8 #16     H83      18   1   1   5     0      60.579     0.000   0.000   0.000   0.300
 O5   S3 #12     C7 #15     C8       32  18   1   1     0      68.525     0.005   0.000   0.000   0.100
 O5   S3 #12     C7 #15     H71      32  18   1   5     0     -52.015     0.380   0.000   0.585   0.388
 O5   S3 #12     C7 #15     H72      32  18   1   5     0    -171.038     0.035   0.000   0.585   0.388
 O6   S3 #12     C7 #15     C8       32  18   1   1     0     -59.490     0.000   0.000   0.000   0.100
 O6   S3 #12     C7 #15     H71      32  18   1   5     0     179.970     0.000   0.000   0.585   0.388
 O6   S3 #12     C7 #15     H72      32  18   1   5     0      60.947     0.447   0.000   0.585   0.388
 H11  C1 #5      C2 #6      H21       5   1   1   5     0     -59.800    -0.822   0.284  -1.386   0.314
 H11  C1 #5      C2 #6      H22       5   1   1   5     0      59.794    -0.822   0.284  -1.386   0.314
 H11  C1 #5      C2 #6      H23       5   1   1   5     0    -179.462     0.000   0.284  -1.386   0.314
 H12  C1 #5      C2 #6      H21       5   1   1   5     0      57.527    -0.767   0.284  -1.386   0.314
 H12  C1 #5      C2 #6      H22       5   1   1   5     0     177.122    -0.002   0.284  -1.386   0.314
 H12  C1 #5      C2 #6      H23       5   1   1   5     0     -62.134    -0.874   0.284  -1.386   0.314
 H31  C3 #10     C4 #11     H41       5   1   1   5     0      62.355    -0.879   0.284  -1.386   0.314
 H31  C3 #10     C4 #11     H42       5   1   1   5     0     -57.645    -0.770   0.284  -1.386   0.314
 H31  C3 #10     C4 #11     H43       5   1   1   5     0    -177.371    -0.001   0.284  -1.386   0.314
 H32  C3 #10     C4 #11     H41       5   1   1   5     0    -179.444     0.000   0.284  -1.386   0.314
 H32  C3 #10     C4 #11     H42       5   1   1   5     0      60.557    -0.839   0.284  -1.386   0.314
 H32  C3 #10     C4 #11     H43       5   1   1   5     0     -59.170    -0.807   0.284  -1.386   0.314
 H71  C7 #15     C8 #16     H81       5   1   1   5     0      61.046    -0.850   0.284  -1.386   0.314
 H71  C7 #15     C8 #16     H82       5   1   1   5     0     -58.949    -0.802   0.284  -1.386   0.314
 H71  C7 #15     C8 #16     H83       5   1   1   5     0    -178.877     0.000   0.284  -1.386   0.314
 H72  C7 #15     C8 #16     H81       5   1   1   5     0    -178.745     0.000   0.284  -1.386   0.314
 H72  C7 #15     C8 #16     H82       5   1   1   5     0      61.259    -0.855   0.284  -1.386   0.314
 H72  C7 #15     C8 #16     H83       5   1   1   5     0     -58.668    -0.795   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -5.3583


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -320.959    12.945    50.972   -38.027  -328.545    -5.358

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #6      N1 #1       3.116    0.451    1.064   -0.613    0.000  3.914  0.070 
 C2 #6      O1 #3       3.180    0.159    0.595   -0.436    0.000  3.795  0.069 
 C2 #6      O2 #4       3.948   -0.065    0.041   -0.107    0.000  3.795  0.069 
 S2 #7      O1 #3       3.022    1.015    2.276   -1.261  -70.232  3.830  0.136 
 S2 #7      O2 #4       3.552   -0.094    0.350   -0.443  -59.895  3.830  0.136 
 S2 #7      C1 #5       4.267   -0.115    0.052   -0.167    8.088  3.968  0.135 
 S2 #7      C2 #6       4.455   -0.096    0.030   -0.126    0.000  3.968  0.135 
 O3 #8      S1 #2       4.064   -0.121    0.063   -0.184  -52.443  3.830  0.136 
 O4 #9      S1 #2       3.030    0.973    2.213   -1.240  -70.050  3.830  0.136 
 O4 #9      O1 #3       3.012    0.209    0.713   -0.504   45.824  3.620  0.076 
 O4 #9      O2 #4       3.306   -0.038    0.238   -0.276   41.807  3.620  0.076 
 C3 #10     S1 #2       3.513    0.014    0.609   -0.595    9.800  3.968  0.135 
 C3 #10     O1 #3       3.040    0.401    0.983   -0.583   -7.349  3.795  0.069 
 C3 #10     C2 #6       4.348   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C4 #11     N1 #1       3.170    0.333    0.883   -0.549    0.000  3.914  0.070 
 C4 #11     S1 #2       4.130   -0.127    0.080   -0.207    0.000  3.968  0.135 
 C4 #11     O1 #3       3.866   -0.068    0.054   -0.122    0.000  3.795  0.069 
 C4 #11     C2 #6       3.975   -0.067    0.060   -0.127    0.000  3.938  0.068 
 C4 #11     O3 #8       3.086    0.306    0.835   -0.529    0.000  3.795  0.069 
 C4 #11     O4 #9       3.966   -0.064    0.039   -0.103    0.000  3.795  0.069 
 S3 #12     O1 #3       4.067   -0.121    0.062   -0.183  -52.403  3.830  0.136 
 S3 #12     O2 #4       3.176    0.402    1.318   -0.916  -66.887  3.830  0.136 
 S3 #12     C1 #5       3.410    0.144    0.866   -0.721   10.091  3.968  0.135 
 S3 #12     C2 #6       3.737   -0.112    0.286   -0.398    0.000  3.968  0.135 
 S3 #12     O3 #8       2.976    1.286    2.678   -1.392  -71.296  3.830  0.136 
 S3 #12     O4 #9       3.712   -0.131    0.202   -0.333  -57.358  3.830  0.136 
 S3 #12     C3 #10      4.138   -0.126    0.078   -0.205    8.339  3.968  0.135 
 S3 #12     C4 #11      4.231   -0.118    0.059   -0.177    0.000  3.968  0.135 
 O5 #13     S1 #2       4.004   -0.126    0.076   -0.203  -53.215  3.830  0.136 
 O5 #13     C1 #5       4.380   -0.043    0.011   -0.054   -5.126  3.795  0.069 
 O5 #13     C2 #6       4.228   -0.051    0.017   -0.068    0.000  3.795  0.069 
 O5 #13     S2 #7       3.224    0.280    1.112   -0.832  -65.908  3.830  0.136 
 O5 #13     O3 #8       2.793    0.803    1.622   -0.819   49.347  3.620  0.076 
 O5 #13     C3 #10      4.227   -0.051    0.017   -0.068   -5.309  3.795  0.069 
 O5 #13     C4 #11      3.916   -0.066    0.046   -0.112    0.000  3.795  0.069 
 O6 #14     S1 #2       2.983    1.245    2.618   -1.373  -71.146  3.830  0.136 
 O6 #14     O2 #4       3.091    0.103    0.529   -0.426   44.660  3.620  0.076 
 O6 #14     C1 #5       2.867    0.974    1.821   -0.848   -7.783  3.795  0.069 
 O6 #14     C2 #6       3.400   -0.011    0.271   -0.283    0.000  3.795  0.069 
 O6 #14     S2 #7       4.062   -0.121    0.064   -0.185  -52.476  3.830  0.136 
 C7 #15     S1 #2       3.702   -0.101    0.323   -0.424    9.307  3.968  0.135 
 C7 #15     O2 #4       3.379   -0.002    0.292   -0.294   -6.622  3.795  0.069 
 C7 #15     S2 #7       3.255    0.501    1.477   -0.975   10.567  3.968  0.135 
 C7 #15     O3 #8       3.162    0.182    0.634   -0.452   -7.069  3.795  0.069 
 C7 #15     O4 #9       3.566   -0.056    0.152   -0.207   -6.280  3.795  0.069 
 C8 #16     N1 #1       4.102   -0.065    0.038   -0.103    0.000  3.914  0.070 
 C8 #16     S2 #7       4.704   -0.074    0.014   -0.088    0.000  3.968  0.135 
 C8 #16     O3 #8       4.361   -0.044    0.011   -0.055    0.000  3.795  0.069 
 C8 #16     O5 #13      3.233    0.101    0.493   -0.392    0.000  3.795  0.069 
 C8 #16     O6 #14      3.101    0.278    0.790   -0.513    0.000  3.795  0.069 
 H11 #17    N1 #1       3.170    0.000    0.127   -0.127    0.000  3.563  0.030 
 H11 #17    O1 #3       3.493   -0.033    0.022   -0.054    0.000  3.368  0.034 
 H11 #17    O2 #4       2.741    0.150    0.412   -0.262    0.000  3.368  0.034 
 H11 #17    S3 #12      3.269   -0.011    0.209   -0.220    0.000  3.643  0.054 
 H11 #17    O6 #14      2.299    1.586    2.395   -0.809    0.000  3.368  0.034 
 H12 #18    N1 #1       3.674   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H12 #18    O1 #3       2.681    0.223    0.525   -0.303    0.000  3.368  0.034 
 H12 #18    O2 #4       2.964    0.009    0.168   -0.158    0.000  3.368  0.034 
 H21 #19    S1 #2       3.734   -0.053    0.039   -0.092    0.000  3.643  0.054 
 H21 #19    H11 #17     2.513    0.039    0.166   -0.128    0.000  2.970  0.022 
 H21 #19    H12 #18     2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H22 #20    N1 #1       2.794    0.246    0.534   -0.288    0.000  3.563  0.030 
 H22 #20    S1 #2       3.051    0.126    0.470   -0.343    0.000  3.643  0.054 
 H22 #20    O1 #3       3.667   -0.028    0.011   -0.039    0.000  3.368  0.034 
 H22 #20    S2 #7       4.120   -0.037    0.011   -0.048    0.000  3.643  0.054 
 H22 #20    C4 #11      3.546   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H22 #20    S3 #12      3.103    0.080    0.388   -0.308    0.000  3.643  0.054 
 H22 #20    O5 #13      3.307   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H22 #20    O6 #14      2.930    0.021    0.192   -0.170    0.000  3.368  0.034 
 H22 #20    H11 #17     2.535    0.030    0.150   -0.121    0.000  2.970  0.022 
 H22 #20    H12 #18     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H23 #21    N1 #1       3.317   -0.022    0.073   -0.095    0.000  3.563  0.030 
 H23 #21    S1 #2       2.956    0.250    0.671   -0.421    0.000  3.643  0.054 
 H23 #21    O1 #3       2.843    0.065    0.273   -0.207    0.000  3.368  0.034 
 H23 #21    C3 #10      3.803   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H23 #21    C4 #11      3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H23 #21    H11 #17     3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H23 #21    H12 #18     2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H31 #22    N1 #1       3.006    0.057    0.237   -0.179    0.000  3.563  0.030 
 H31 #22    S1 #2       3.225    0.006    0.246   -0.240    0.000  3.643  0.054 
 H31 #22    O1 #3       2.344    1.295    2.010   -0.715    0.000  3.368  0.034 
 H31 #22    O3 #8       3.519   -0.032    0.020   -0.052    0.000  3.368  0.034 
 H31 #22    O4 #9       2.831    0.074    0.287   -0.213    0.000  3.368  0.034 
 H32 #23    N1 #1       3.666   -0.029    0.021   -0.049    0.000  3.563  0.030 
 H32 #23    O3 #8       2.797    0.098    0.329   -0.231    0.000  3.368  0.034 
 H32 #23    O4 #9       2.882    0.043    0.233   -0.190    0.000  3.368  0.034 
 H41 #24    N1 #1       2.791    0.250    0.540   -0.290    0.000  3.563  0.030 
 H41 #24    S1 #2       3.634   -0.054    0.056   -0.110    0.000  3.643  0.054 
 H41 #24    O1 #3       3.575   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H41 #24    C1 #5       3.850   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H41 #24    C2 #6       2.963    0.097    0.295   -0.198    0.000  3.599  0.028 
 H41 #24    S2 #7       3.001    0.185    0.567   -0.382    0.000  3.643  0.054 
 H41 #24    O3 #8       3.463   -0.033    0.024   -0.057    0.000  3.368  0.034 
 H41 #24    S3 #12      3.739   -0.053    0.039   -0.091    0.000  3.643  0.054 
 H41 #24    O5 #13      3.499   -0.033    0.021   -0.054    0.000  3.368  0.034 
 H41 #24    H22 #20     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H41 #24    H23 #21     2.527    0.032    0.156   -0.123    0.000  2.970  0.022 
 H41 #24    H31 #22     2.542    0.027    0.146   -0.119    0.000  2.970  0.022 
 H41 #24    H32 #23     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H42 #25    S2 #7       3.725   -0.053    0.041   -0.094    0.000  3.643  0.054 
 H42 #25    H31 #22     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H42 #25    H32 #23     2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H43 #26    N1 #1       3.516   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H43 #26    S2 #7       2.966    0.234    0.647   -0.412    0.000  3.643  0.054 
 H43 #26    O3 #8       2.744    0.146    0.407   -0.261    0.000  3.368  0.034 
 H43 #26    O5 #13      3.571   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H43 #26    H31 #22     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H43 #26    H32 #23     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H71 #27    N1 #1       2.982    0.071    0.260   -0.189    0.000  3.563  0.030 
 H71 #27    S2 #7       2.891    0.369    0.855   -0.486    0.000  3.643  0.054 
 H71 #27    O3 #8       2.481    0.676    1.175   -0.498    0.000  3.368  0.034 
 H71 #27    O4 #9       3.157   -0.027    0.078   -0.105    0.000  3.368  0.034 
 H71 #27    O5 #13      2.862    0.054    0.253   -0.199    0.000  3.368  0.034 
 H71 #27    O6 #14      3.540   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H72 #28    N1 #1       2.886    0.141    0.375   -0.234    0.000  3.563  0.030 
 H72 #28    S1 #2       3.352   -0.032    0.154   -0.187    0.000  3.643  0.054 
 H72 #28    O2 #4       2.650    0.269    0.595   -0.326    0.000  3.368  0.034 
 H72 #28    S2 #7       3.453   -0.047    0.107   -0.154    0.000  3.643  0.054 
 H72 #28    O4 #9       3.372   -0.034    0.034   -0.068    0.000  3.368  0.034 
 H72 #28    O5 #13      3.553   -0.031    0.017   -0.049    0.000  3.368  0.034 
 H72 #28    O6 #14      2.861    0.055    0.254   -0.199    0.000  3.368  0.034 
 H81 #29    S3 #12      2.942    0.273    0.707   -0.434    0.000  3.643  0.054 
 H81 #29    O5 #13      2.912    0.029    0.207   -0.178    0.000  3.368  0.034 
 H81 #29    O6 #14      3.435   -0.034    0.027   -0.061    0.000  3.368  0.034 
 H81 #29    H71 #27     2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H81 #29    H72 #28     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H82 #30    S3 #12      3.714   -0.053    0.042   -0.096    0.000  3.643  0.054 
 H82 #30    H71 #27     2.474    0.057    0.199   -0.142    0.000  2.970  0.022 
 H82 #30    H72 #28     2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H83 #31    S3 #12      2.954    0.253    0.677   -0.423    0.000  3.643  0.054 
 H83 #31    O5 #13      3.615   -0.030    0.014   -0.043    0.000  3.368  0.034 
 H83 #31    O6 #14      2.769    0.123    0.369   -0.246    0.000  3.368  0.034 
 H83 #31    H71 #27     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H83 #31    H72 #28     2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DODNUF
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        43    S1 #2        18    O11 #3       32    O12 #4       32
 C11 #5        1    C12 #6        1    S2 #7        18    O21 #8       32
 O22 #9       32    C21 #10       1    C22 #11       1    H1 #12       28
 H111 #13      5    H112 #14      5    H121 #15      5    H122 #16      5
 H123 #17      5    H211 #18      5    H212 #19      5    H221 #20      5
 H222 #21      5    H223 #22      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NSO2   S1 #2       SO2N   O11 #3      O2S    O12 #4      O2S 
 C11 #5      CR     C12 #6      CR     S2 #7       SO2N   O21 #8      O2S 
 O22 #9      O2S    C21 #10     CR     C22 #11     CR     H1 #12      HNSO
 H111 #13    HC     H112 #14    HC     H121 #15    HC     H122 #16    HC  
 H123 #17    HC     H211 #18    HC     H212 #19    HC     H221 #20    HC  
 H222 #21    HC     H223 #22    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.696    S1 #2      1.333    O11 #3    -0.650    O12 #4    -0.650
 C11 #5     0.105    C12 #6     0.000    S2 #7      1.333    O21 #8    -0.650
 O22 #9    -0.650    C21 #10    0.105    C22 #11    0.000    H1 #12     0.420
 H111 #13   0.000    H112 #14   0.000    H121 #15   0.000    H122 #16   0.000
 H123 #17   0.000    H211 #18   0.000    H212 #19   0.000    H221 #20   0.000
 H222 #21   0.000    H223 #22   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    S1 #2      0.000    O11 #3     0.000    O12 #4     0.000
 C11 #5     0.000    C12 #6     0.000    S2 #7      0.000    O21 #8     0.000
 O22 #9     0.000    C21 #10    0.000    C22 #11    0.000    H1 #12     0.000
 H111 #13   0.000    H112 #14   0.000    H121 #15   0.000    H122 #16   0.000
 H123 #17   0.000    H211 #18   0.000    H212 #19   0.000    H221 #20   0.000
 H222 #21   0.000    H223 #22   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -196.30290
 
 Bond Stretching          3.59804
 Angle Bending            5.09461
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.96363
 Bond Torsion
     Rotatable Bonds     -8.26684
     Ring Bonds           0.00000
     Total Torsion       -8.26684
 Nonbonded
     vdW Repulsion       19.72183
     vdW Attraction     -16.15956
     Net vdW              3.56227
 Electrostatic         -198.32736
 
     RMS gradient =  2.27E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      S1 #2         43   18     0      1.633    1.710   -0.077     1.664     3.301
 N1 #1      S2 #7         43   18     0      1.635    1.710   -0.075     1.553     3.301
 N1 #1      H1 #12        43   28     0      1.012    1.028   -0.016     0.114     6.265
 S1 #2      O11 #3        18   32     0      1.446    1.450   -0.004     0.013    10.748
 S1 #2      O12 #4        18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #2      C11 #5        18    1     0      1.792    1.772    0.020     0.093     3.258
 C11 #5     C12 #6         1    1     0      1.515    1.508    0.007     0.014     4.258
 C11 #5     H111 #13       1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #5     H112 #14       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C12 #6     H121 #15       1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #6     H122 #16       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #6     H123 #17       1    5     0      1.094    1.093    0.001     0.000     4.766
 S2 #7      O21 #8        18   32     0      1.445    1.450   -0.005     0.018    10.748
 S2 #7      O22 #9        18   32     0      1.449    1.450   -0.001     0.001    10.748
 S2 #7      C21 #10       18    1     0      1.792    1.772    0.020     0.094     3.258
 C21 #10    C22 #11        1    1     0      1.517    1.508    0.009     0.024     4.258
 C21 #10    H211 #18       1    5     0      1.091    1.093   -0.002     0.001     4.766
 C21 #10    H212 #19       1    5     0      1.094    1.093    0.001     0.000     4.766
 C22 #11    H221 #20       1    5     0      1.094    1.093    0.001     0.001     4.766
 C22 #11    H222 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 C22 #11    H223 #22       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.5980


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   N1 #1      S2    18   43   18    0     125.094    120.463      4.631      0.520      1.144
 S1   N1 #1      H1    18   43   28    0     117.495    116.881      0.614      0.005      0.628
 S2   N1 #1      H1    18   43   28    0     117.201    116.881      0.320      0.001      0.628
 N1   S1 #2      O11   43   18   32    0     108.535    108.548     -0.013      0.000      1.569
 N1   S1 #2      O12   43   18   32    0     105.272    108.548     -3.276      0.378      1.569
 N1   S1 #2      C11   43   18    1    0     105.443     98.014      7.429      1.662      1.449
 O11  S1 #2      O12   32   18   32    0     119.968    120.924     -0.956      0.032      1.569
 O11  S1 #2      C11   32   18    1    0     109.011    107.066      1.945      0.118      1.446
 O12  S1 #2      C11   32   18    1    0     107.672    107.066      0.606      0.012      1.446
 S1   C11 #5     C12   18    1    1    0     113.080    109.315      3.765      0.331      1.093
 S1   C11 #5     H111  18    1    5    0     106.010    106.855     -0.845      0.010      0.663
 S1   C11 #5     H112  18    1    5    0     108.499    106.855      1.644      0.039      0.663
 C12  C11 #5     H111   1    1    5    0     109.970    110.549     -0.579      0.005      0.636
 C12  C11 #5     H112   1    1    5    0     111.448    110.549      0.899      0.011      0.636
 H111 C11 #5     H112   5    1    5    0     107.549    108.836     -1.287      0.019      0.516
 C11  C12 #6     H121   1    1    5    0     111.219    110.549      0.670      0.006      0.636
 C11  C12 #6     H122   1    1    5    0     110.181    110.549     -0.368      0.002      0.636
 C11  C12 #6     H123   1    1    5    0     111.509    110.549      0.960      0.013      0.636
 H121 C12 #6     H122   5    1    5    0     108.102    108.836     -0.734      0.006      0.516
 H121 C12 #6     H123   5    1    5    0     107.835    108.836     -1.001      0.011      0.516
 H122 C12 #6     H123   5    1    5    0     107.856    108.836     -0.980      0.011      0.516
 N1   S2 #7      O21   43   18   32    0     108.844    108.548      0.296      0.003      1.569
 N1   S2 #7      O22   43   18   32    0     104.902    108.548     -3.646      0.469      1.569
 N1   S2 #7      C21   43   18    1    0     103.787     98.014      5.773      1.016      1.449
 O21  S2 #7      O22   32   18   32    0     120.395    120.924     -0.529      0.010      1.569
 O21  S2 #7      C21   32   18    1    0     109.609    107.066      2.543      0.201      1.446
 O22  S2 #7      C21   32   18    1    0     107.997    107.066      0.931      0.027      1.446
 S2   C21 #10    C22   18    1    1    0     111.147    109.315      1.832      0.079      1.093
 S2   C21 #10    H211  18    1    5    0     108.413    106.855      1.558      0.035      0.663
 S2   C21 #10    H212  18    1    5    0     107.567    106.855      0.712      0.007      0.663
 C22  C21 #10    H211   1    1    5    0     109.636    110.549     -0.913      0.012      0.636
 C22  C21 #10    H212   1    1    5    0     110.254    110.549     -0.295      0.001      0.636
 H211 C21 #10    H212   5    1    5    0     109.778    108.836      0.942      0.010      0.516
 C21  C22 #11    H221   1    1    5    0     110.338    110.549     -0.211      0.001      0.636
 C21  C22 #11    H222   1    1    5    0     111.170    110.549      0.621      0.005      0.636
 C21  C22 #11    H223   1    1    5    0     111.045    110.549      0.496      0.003      0.636
 H221 C22 #11    H222   5    1    5    0     108.141    108.836     -0.695      0.005      0.516
 H221 C22 #11    H223   5    1    5    0     108.254    108.836     -0.582      0.004      0.516
 H222 C22 #11    H223   5    1    5    0     107.777    108.836     -1.059      0.013      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.0946


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   N1 #1      S2    18   43   18    0     125.094      4.631     -0.077     -0.450      0.500
 S2   N1 #1      S1    18   43   18    0     125.094      4.631     -0.075     -0.436      0.500
 S1   N1 #1      H1    18   43   28    0     117.495      0.614     -0.077     -0.042      0.350
 H1   N1 #1      S1    28   43   18    0     117.495      0.614     -0.016     -0.001      0.050
 S2   N1 #1      H1    18   43   28    0     117.201      0.320     -0.075     -0.021      0.350
 H1   N1 #1      S2    28   43   18    0     117.201      0.320     -0.016     -0.001      0.050
 N1   S1 #2      O11   43   18   32    0     108.535     -0.013     -0.077      0.001      0.281
 O11  S1 #2      N1    32   18   43    0     108.535     -0.013     -0.004      0.000      0.384
 N1   S1 #2      O12   43   18   32    0     105.272     -3.276     -0.077      0.179      0.281
 O12  S1 #2      N1    32   18   43    0     105.272     -3.276     -0.001      0.003      0.384
 N1   S1 #2      C11   43   18    1    0     105.443      7.429     -0.077     -0.877      0.607
 C11  S1 #2      N1     1   18   43    0     105.443      7.429      0.020     -0.003     -0.008
 O11  S1 #2      O12   32   18   32    0     119.968     -0.956     -0.004      0.004      0.404
 O12  S1 #2      O11   32   18   32    0     119.968     -0.956     -0.001      0.001      0.404
 O11  S1 #2      C11   32   18    1    0     109.011      1.945     -0.004     -0.008      0.390
 C11  S1 #2      O11    1   18   32    0     109.011      1.945      0.020     -0.009     -0.091
 O12  S1 #2      C11   32   18    1    0     107.672      0.606     -0.001     -0.001      0.390
 C11  S1 #2      O12    1   18   32    0     107.672      0.606      0.020     -0.003     -0.091
 S1   C11 #5     C12   18    1    1    0     113.080      3.765      0.020      0.096      0.500
 C12  C11 #5     S1     1    1   18    0     113.080      3.765      0.007      0.019      0.300
 S1   C11 #5     H111  18    1    5    0     106.010     -0.845      0.020     -0.009      0.218
 H111 C11 #5     S1     5    1   18    0     106.010     -0.845      0.002     -0.001      0.121
 S1   C11 #5     H112  18    1    5    0     108.499      1.644      0.020      0.018      0.218
 H112 C11 #5     S1     5    1   18    0     108.499      1.644     -0.001      0.000      0.121
 C12  C11 #5     H111   1    1    5    0     109.970     -0.579      0.007     -0.002      0.227
 H111 C11 #5     C12    5    1    1    0     109.970     -0.579      0.002      0.000      0.070
 C12  C11 #5     H112   1    1    5    0     111.448      0.899      0.007      0.004      0.227
 H112 C11 #5     C12    5    1    1    0     111.448      0.899     -0.001      0.000      0.070
 H111 C11 #5     H112   5    1    5    0     107.549     -1.287      0.002     -0.001      0.115
 H112 C11 #5     H111   5    1    5    0     107.549     -1.287     -0.001      0.000      0.115
 C11  C12 #6     H121   1    1    5    0     111.219      0.670      0.007      0.003      0.227
 H121 C12 #6     C11    5    1    1    0     111.219      0.670      0.002      0.000      0.070
 C11  C12 #6     H122   1    1    5    0     110.181     -0.368      0.007     -0.001      0.227
 H122 C12 #6     C11    5    1    1    0     110.181     -0.368      0.001      0.000      0.070
 C11  C12 #6     H123   1    1    5    0     111.509      0.960      0.007      0.004      0.227
 H123 C12 #6     C11    5    1    1    0     111.509      0.960      0.001      0.000      0.070
 H121 C12 #6     H122   5    1    5    0     108.102     -0.734      0.002      0.000      0.115
 H122 C12 #6     H121   5    1    5    0     108.102     -0.734      0.001      0.000      0.115
 H121 C12 #6     H123   5    1    5    0     107.835     -1.001      0.002      0.000      0.115
 H123 C12 #6     H121   5    1    5    0     107.835     -1.001      0.001      0.000      0.115
 H122 C12 #6     H123   5    1    5    0     107.856     -0.980      0.001      0.000      0.115
 H123 C12 #6     H122   5    1    5    0     107.856     -0.980      0.001      0.000      0.115
 N1   S2 #7      O21   43   18   32    0     108.844      0.296     -0.075     -0.016      0.281
 O21  S2 #7      N1    32   18   43    0     108.844      0.296     -0.005     -0.001      0.384
 N1   S2 #7      O22   43   18   32    0     104.902     -3.646     -0.075      0.193      0.281
 O22  S2 #7      N1    32   18   43    0     104.902     -3.646     -0.001      0.005      0.384
 N1   S2 #7      C21   43   18    1    0     103.787      5.773     -0.075     -0.660      0.607
 C21  S2 #7      N1     1   18   43    0     103.787      5.773      0.020     -0.002     -0.008
 O21  S2 #7      O22   32   18   32    0     120.395     -0.529     -0.005      0.003      0.404
 O22  S2 #7      O21   32   18   32    0     120.395     -0.529     -0.001      0.001      0.404
 O21  S2 #7      C21   32   18    1    0     109.609      2.543     -0.005     -0.012      0.390
 C21  S2 #7      O21    1   18   32    0     109.609      2.543      0.020     -0.012     -0.091
 O22  S2 #7      C21   32   18    1    0     107.997      0.931     -0.001     -0.001      0.390
 C21  S2 #7      O22    1   18   32    0     107.997      0.931      0.020     -0.004     -0.091
 S2   C21 #10    C22   18    1    1    0     111.147      1.832      0.020      0.047      0.500
 C22  C21 #10    S2     1    1   18    0     111.147      1.832      0.009      0.012      0.300
 S2   C21 #10    H211  18    1    5    0     108.413      1.558      0.020      0.017      0.218
 H211 C21 #10    S2     5    1   18    0     108.413      1.558     -0.002     -0.001      0.121
 S2   C21 #10    H212  18    1    5    0     107.567      0.712      0.020      0.008      0.218
 H212 C21 #10    S2     5    1   18    0     107.567      0.712      0.001      0.000      0.121
 C22  C21 #10    H211   1    1    5    0     109.636     -0.913      0.009     -0.005      0.227
 H211 C21 #10    C22    5    1    1    0     109.636     -0.913     -0.002      0.000      0.070
 C22  C21 #10    H212   1    1    5    0     110.254     -0.295      0.009     -0.001      0.227
 H212 C21 #10    C22    5    1    1    0     110.254     -0.295      0.001      0.000      0.070
 H211 C21 #10    H212   5    1    5    0     109.778      0.942     -0.002      0.000      0.115
 H212 C21 #10    H211   5    1    5    0     109.778      0.942      0.001      0.000      0.115
 C21  C22 #11    H221   1    1    5    0     110.338     -0.211      0.009     -0.001      0.227
 H221 C22 #11    C21    5    1    1    0     110.338     -0.211      0.001      0.000      0.070
 C21  C22 #11    H222   1    1    5    0     111.170      0.621      0.009      0.003      0.227
 H222 C22 #11    C21    5    1    1    0     111.170      0.621      0.002      0.000      0.070
 C21  C22 #11    H223   1    1    5    0     111.045      0.496      0.009      0.003      0.227
 H223 C22 #11    C21    5    1    1    0     111.045      0.496      0.002      0.000      0.070
 H221 C22 #11    H222   5    1    5    0     108.141     -0.695      0.001      0.000      0.115
 H222 C22 #11    H221   5    1    5    0     108.141     -0.695      0.002      0.000      0.115
 H221 C22 #11    H223   5    1    5    0     108.254     -0.582      0.001      0.000      0.115
 H223 C22 #11    H221   5    1    5    0     108.254     -0.582      0.002      0.000      0.115
 H222 C22 #11    H223   5    1    5    0     107.777     -1.059      0.002     -0.001      0.115
 H223 C22 #11    H222   5    1    5    0     107.777     -1.059      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.9636


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   S2   H1 #12        18 43 18 28        -4.822       0.000      0.000
 S1   N1   H1   S2 #7         18 43 28 18         4.447       0.000      0.000
 S2   N1   H1   S1 #2         18 43 28 18        -4.435       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   S1 #2      C11 #5     C12      43  18   1   1     0     -51.058     0.005   0.000   0.000   0.100
 N1   S1 #2      C11 #5     H111     43  18   1   5     0    -171.622    -0.003   0.000  -0.412   0.121
 N1   S1 #2      C11 #5     H112     43  18   1   5     0      73.115    -0.364   0.000  -0.412   0.121
 N1   S2 #7      C21 #10    C22      43  18   1   1     0    -172.424     0.004   0.000   0.000   0.100
 N1   S2 #7      C21 #10    H211     43  18   1   5     0      67.011    -0.345   0.000  -0.412   0.121
 N1   S2 #7      C21 #10    H212     43  18   1   5     0     -51.641    -0.248   0.000  -0.412   0.121
 S1   N1 #1      S2 #7      O21      18  43  18  32     0      39.946     0.088   0.000   0.000   0.350
 S1   N1 #1      S2 #7      O22      18  43  18  32     0     170.040     0.023   0.000   0.000   0.350
 S1   N1 #1      S2 #7      C21      18  43  18   1     0     -76.725     0.063   0.000   0.000   0.350
 S1   C11 #5     C12 #6     H121     18   1   1   5     0     -56.764     0.002   0.000   0.000   0.300
 S1   C11 #5     C12 #6     H122     18   1   1   5     0    -176.620     0.002   0.000   0.000   0.300
 S1   C11 #5     C12 #6     H123     18   1   1   5     0      63.645     0.003   0.000   0.000   0.300
 O11  S1 #2      N1 #1      S2       32  18  43  18     0      45.552     0.048   0.000   0.000   0.350
 O11  S1 #2      N1 #1      H1       32  18  43  28     0    -139.886     0.204   0.528   0.342   0.000
 O11  S1 #2      C11 #5     C12      32  18   1   1     0    -167.418     0.010   0.000   0.000   0.100
 O11  S1 #2      C11 #5     H111     32  18   1   5     0      72.018     0.566   0.000   0.585   0.388
 O11  S1 #2      C11 #5     H112     32  18   1   5     0     -43.245     0.345   0.000   0.585   0.388
 O12  S1 #2      N1 #1      S2       32  18  43  18     0     175.172     0.006   0.000   0.000   0.350
 O12  S1 #2      N1 #1      H1       32  18  43  28     0     -10.266     0.535   0.528   0.342   0.000
 O12  S1 #2      C11 #5     C12      32  18   1   1     0      60.955     0.000   0.000   0.000   0.100
 O12  S1 #2      C11 #5     H111     32  18   1   5     0     -59.609     0.435   0.000   0.585   0.388
 O12  S1 #2      C11 #5     H112     32  18   1   5     0    -174.872     0.012   0.000   0.585   0.388
 C11  S1 #2      N1 #1      S2        1  18  43  18     0     -71.131     0.029   0.000   0.000   0.350
 C11  S1 #2      N1 #1      H1        1  18  43  28     0     103.431    -2.441  -1.508  -1.816  -0.175
 S2   C21 #10    C22 #11    H221     18   1   1   5     0    -179.444     0.000   0.000   0.000   0.300
 S2   C21 #10    C22 #11    H222     18   1   1   5     0      60.581     0.000   0.000   0.000   0.300
 S2   C21 #10    C22 #11    H223     18   1   1   5     0     -59.407     0.000   0.000   0.000   0.300
 O21  S2 #7      N1 #1      H1       32  18  43  28     0    -134.630     0.252   0.528   0.342   0.000
 O21  S2 #7      C21 #10    C22      32  18   1   1     0      71.443     0.009   0.000   0.000   0.100
 O21  S2 #7      C21 #10    H211     32  18   1   5     0     -49.123     0.365   0.000   0.585   0.388
 O21  S2 #7      C21 #10    H212     32  18   1   5     0    -167.774     0.065   0.000   0.585   0.388
 O22  S2 #7      N1 #1      H1       32  18  43  28     0      -4.537     0.529   0.528   0.342   0.000
 O22  S2 #7      C21 #10    C22      32  18   1   1     0     -61.439     0.000   0.000   0.000   0.100
 O22  S2 #7      C21 #10    H211     32  18   1   5     0     177.996     0.002   0.000   0.585   0.388
 O22  S2 #7      C21 #10    H212     32  18   1   5     0      59.345     0.433   0.000   0.585   0.388
 C21  S2 #7      N1 #1      H1        1  18  43  28     0     108.699    -2.302  -1.508  -1.816  -0.175
 H111 C11 #5     C12 #6     H121      5   1   1   5     0      61.519    -0.861   0.284  -1.386   0.314
 H111 C11 #5     C12 #6     H122      5   1   1   5     0     -58.337    -0.787   0.284  -1.386   0.314
 H111 C11 #5     C12 #6     H123      5   1   1   5     0    -178.072    -0.001   0.284  -1.386   0.314
 H112 C11 #5     C12 #6     H121      5   1   1   5     0    -179.309     0.000   0.284  -1.386   0.314
 H112 C11 #5     C12 #6     H122      5   1   1   5     0      60.835    -0.845   0.284  -1.386   0.314
 H112 C11 #5     C12 #6     H123      5   1   1   5     0     -58.900    -0.801   0.284  -1.386   0.314
 H211 C21 #10    C22 #11    H221      5   1   1   5     0     -59.603    -0.817   0.284  -1.386   0.314
 H211 C21 #10    C22 #11    H222      5   1   1   5     0    -179.578     0.000   0.284  -1.386   0.314
 H211 C21 #10    C22 #11    H223      5   1   1   5     0      60.434    -0.836   0.284  -1.386   0.314
 H212 C21 #10    C22 #11    H221      5   1   1   5     0      61.369    -0.857   0.284  -1.386   0.314
 H212 C21 #10    C22 #11    H222      5   1   1   5     0     -58.607    -0.794   0.284  -1.386   0.314
 H212 C21 #10    C22 #11    H223      5   1   1   5     0    -178.595     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -8.2668


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -203.032     3.562    19.722   -16.160  -198.327    -8.267

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C12 #6     N1 #1       3.101    0.488    1.120   -0.632    0.000  3.914  0.070 
 C12 #6     O11 #3      3.961   -0.065    0.040   -0.104    0.000  3.795  0.069 
 C12 #6     O12 #4      3.157    0.189    0.646   -0.457    0.000  3.795  0.069 
 S2 #7      O11 #3      3.209    0.315    1.173   -0.858  -66.214  3.830  0.136 
 S2 #7      O12 #4      4.025   -0.124    0.072   -0.196  -52.952  3.830  0.136 
 S2 #7      C11 #5      3.547   -0.016    0.543   -0.559    9.708  3.968  0.135 
 S2 #7      C12 #6      3.940   -0.135    0.147   -0.282    0.000  3.968  0.135 
 O21 #8     S1 #2       3.178    0.396    1.309   -0.913  -66.847  3.830  0.136 
 O21 #8     O11 #3      3.357   -0.053    0.197   -0.249   41.178  3.620  0.076 
 O21 #8     C11 #5      3.120    0.245    0.737   -0.492   -7.162  3.795  0.069 
 O21 #8     C12 #6      3.611   -0.062    0.129   -0.191    0.000  3.795  0.069 
 O22 #9     S1 #2       4.013   -0.125    0.074   -0.200  -53.098  3.830  0.136 
 C21 #10    S1 #2       3.571   -0.034    0.501   -0.535    9.644  3.968  0.135 
 C21 #10    O11 #3      3.184    0.155    0.587   -0.433   -7.022  3.795  0.069 
 C22 #11    N1 #1       4.053   -0.067    0.045   -0.111    0.000  3.914  0.070 
 C22 #11    O21 #8      3.257    0.078    0.451   -0.373    0.000  3.795  0.069 
 C22 #11    O22 #9      3.131    0.227    0.709   -0.481    0.000  3.795  0.069 
 H1 #12     O12 #4      2.539   -0.018    0.015   -0.033  -26.258  2.494  0.019 
 H1 #12     C11 #5      3.340   -0.032    0.026   -0.058    3.246  3.276  0.033 
 H1 #12     C12 #6      3.337   -0.033    0.026   -0.059    0.000  3.276  0.033 
 H1 #12     O22 #9      2.522   -0.019    0.016   -0.035  -26.437  2.494  0.019 
 H1 #12     C21 #10     3.350   -0.032    0.025   -0.057    3.237  3.276  0.033 
 H111 #13   N1 #1       3.641   -0.029    0.022   -0.052    0.000  3.563  0.030 
 H111 #13   O11 #3      2.944    0.016    0.181   -0.165    0.000  3.368  0.034 
 H111 #13   O12 #4      2.822    0.079    0.297   -0.217    0.000  3.368  0.034 
 H112 #14   N1 #1       3.037    0.042    0.210   -0.168    0.000  3.563  0.030 
 H112 #14   O11 #3      2.773    0.119    0.362   -0.244    0.000  3.368  0.034 
 H112 #14   O12 #4      3.532   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H112 #14   S2 #7       3.336   -0.029    0.163   -0.192    0.000  3.643  0.054 
 H112 #14   O21 #8      2.507    0.592    1.058   -0.466    0.000  3.368  0.034 
 H121 #15   N1 #1       3.369   -0.025    0.060   -0.086    0.000  3.563  0.030 
 H121 #15   S1 #2       2.957    0.247    0.667   -0.420    0.000  3.643  0.054 
 H121 #15   O12 #4      2.814    0.085    0.307   -0.222    0.000  3.368  0.034 
 H121 #15   H111 #13    2.514    0.038    0.165   -0.128    0.000  2.970  0.022 
 H121 #15   H112 #14    3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H122 #16   S1 #2       3.727   -0.053    0.040   -0.093    0.000  3.643  0.054 
 H122 #16   H111 #13    2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H122 #16   H112 #14    2.514    0.038    0.165   -0.127    0.000  2.970  0.022 
 H123 #17   N1 #1       2.751    0.310    0.628   -0.318    0.000  3.563  0.030 
 H123 #17   S1 #2       3.020    0.161    0.528   -0.367    0.000  3.643  0.054 
 H123 #17   O12 #4      3.563   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H123 #17   S2 #7       3.321   -0.026    0.173   -0.198    0.000  3.643  0.054 
 H123 #17   O21 #8      3.092   -0.020    0.101   -0.120    0.000  3.368  0.034 
 H123 #17   H1 #12      2.889   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H123 #17   H111 #13    3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H123 #17   H112 #14    2.522    0.035    0.160   -0.125    0.000  2.970  0.022 
 H211 #18   N1 #1       2.949    0.092    0.295   -0.203    0.000  3.563  0.030 
 H211 #18   S1 #2       3.292   -0.018    0.192   -0.210    0.000  3.643  0.054 
 H211 #18   O11 #3      2.499    0.616    1.091   -0.475    0.000  3.368  0.034 
 H211 #18   O21 #8      2.821    0.080    0.299   -0.218    0.000  3.368  0.034 
 H211 #18   O22 #9      3.536   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H212 #19   N1 #1       2.804    0.231    0.512   -0.281    0.000  3.563  0.030 
 H212 #19   S1 #2       3.760   -0.052    0.036   -0.088    0.000  3.643  0.054 
 H212 #19   O11 #3      3.478   -0.033    0.023   -0.056    0.000  3.368  0.034 
 H212 #19   O21 #8      3.538   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H212 #19   O22 #9      2.851    0.061    0.265   -0.204    0.000  3.368  0.034 
 H221 #20   S2 #7       3.708   -0.053    0.043   -0.097    0.000  3.643  0.054 
 H221 #20   H211 #18    2.483    0.052    0.190   -0.138    0.000  2.970  0.022 
 H221 #20   H212 #19    2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H222 #21   S2 #7       2.951    0.258    0.684   -0.426    0.000  3.643  0.054 
 H222 #21   O21 #8      3.653   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H222 #21   O22 #9      2.805    0.092    0.318   -0.226    0.000  3.368  0.034 
 H222 #21   H211 #18    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H222 #21   H212 #19    2.500    0.044    0.176   -0.132    0.000  2.970  0.022 
 H223 #22   S2 #7       2.939    0.278    0.716   -0.437    0.000  3.643  0.054 
 H223 #22   O21 #8      2.947    0.015    0.179   -0.164    0.000  3.368  0.034 
 H223 #22   O22 #9      3.472   -0.033    0.023   -0.056    0.000  3.368  0.034 
 H223 #22   H211 #18    2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 H223 #22   H212 #19    3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOJPAT

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
  SUBRING           3 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    C1 #4         1
 C2 #5        20    C3 #6        20    C4 #7        30    C5 #8        30
 C6 #9        20    C7 #10       20    C8 #11        1    H11 #12       5
 H12 #13       5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H81 #20       5
 H82 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    C1 #4       CR  
 C2 #5       CR4R   C3 #6       CR4R   C4 #7       CE4R   C5 #8       CE4R
 C6 #9       CR4R   C7 #10      CR4R   C8 #11      CR     H11 #12     HC  
 H12 #13     HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H81 #20     HC  
 H82 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    O1 #2     -0.650    O2 #3     -0.650    C1 #4      0.105
 C2 #5      0.000    C3 #6      0.138    C4 #7     -0.288    C5 #8     -0.288
 C6 #9      0.138    C7 #10     0.000    C8 #11     0.105    H11 #12    0.000
 H12 #13    0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.000    H7 #19     0.000    H81 #20    0.000
 H82 #21    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H11 #12    0.000
 H12 #13    0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H81 #20    0.000
 H82 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.11220
 
 Bond Stretching          0.74950
 Angle Bending            4.74023
 Out-of-Plane Bending     0.00028
 Stretch-Bend             0.03872
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          14.13172
     Total Torsion       14.13172
 Nonbonded
     vdW Repulsion       24.21100
     vdW Attraction     -16.84746
     Net vdW              7.36354
 Electrostatic           -3.91178
 
     RMS gradient =  2.26E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.447    1.450   -0.003     0.006    10.748
 S1 #1      O2 #3         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      C1 #4         18    1     0      1.776    1.772    0.004     0.005     3.258
 S1 #1      C8 #11        18    1     0      1.776    1.772    0.004     0.005     3.258
 C1 #4      C2 #5          1   20     0      1.522    1.504    0.018     0.104     4.650
 C1 #4      H11 #12        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #4      H12 #13        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      C3 #6         20   20     0      1.545    1.526    0.019     0.092     3.663
 C2 #5      C7 #10        20   20     0      1.560    1.526    0.034     0.280     3.663
 C2 #5      H2 #14        20    5     0      1.097    1.093    0.004     0.007     4.852
 C3 #6      C4 #7         20   30     0      1.512    1.507    0.005     0.007     3.977
 C3 #6      C6 #9         20   20     0      1.534    1.526    0.008     0.017     3.663
 C3 #6      H3 #15        20    5     0      1.092    1.093   -0.001     0.001     4.852
 C4 #7      C5 #8         30   30     0      1.347    1.343    0.004     0.013     9.579
 C4 #7      H4 #16        30    5     0      1.086    1.086    0.000     0.000     5.176
 C5 #8      C6 #9         30   20     0      1.512    1.507    0.005     0.007     3.977
 C5 #8      H5 #17        30    5     0      1.086    1.086    0.000     0.000     5.176
 C6 #9      C7 #10        20   20     0      1.545    1.526    0.019     0.092     3.663
 C6 #9      H6 #18        20    5     0      1.092    1.093   -0.001     0.001     4.852
 C7 #10     C8 #11        20    1     0      1.522    1.504    0.018     0.104     4.650
 C7 #10     H7 #19        20    5     0      1.098    1.093    0.005     0.007     4.852
 C8 #11     H81 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #11     H82 #21        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.7495


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.103    120.924      1.179      0.047      1.569
 O1   S1 #1      C1    32   18    1    0     109.132    107.066      2.066      0.133      1.446
 O1   S1 #1      C8    32   18    1    0     109.135    107.066      2.069      0.134      1.446
 O2   S1 #1      C1    32   18    1    0     108.439    107.066      1.373      0.059      1.446
 O2   S1 #1      C8    32   18    1    0     108.440    107.066      1.374      0.059      1.446
 C1   S1 #1      C8     1   18    1    0      96.580    101.166     -4.586      0.585      1.230
 S1   C1 #4      C2    18    1   20    0     105.785    107.960     -2.175      0.118      1.121
 S1   C1 #4      H11   18    1    5    0     109.924    106.855      3.069      0.134      0.663
 S1   C1 #4      H12   18    1    5    0     107.188    106.855      0.333      0.002      0.663
 C2   C1 #4      H11   20    1    5    0     113.385    111.000      2.385      0.087      0.706
 C2   C1 #4      H12   20    1    5    0     110.590    111.000     -0.410      0.003      0.706
 H11  C1 #4      H12    5    1    5    0     109.725    108.836      0.889      0.009      0.516
 C1   C2 #5      C3     1   20   20    0     115.654    113.313      2.341      0.059      0.502
 C1   C2 #5      C7     1   20   20    0     111.035    113.313     -2.278      0.058      0.502
 C1   C2 #5      H2     1   20    5    0     111.266    114.057     -2.791      0.073      0.417
 C3   C2 #5      C7    20   20   20    4      89.524     90.294     -0.770      0.015      1.149
 C3   C2 #5      H2    20   20    5    0     113.460    113.940     -0.480      0.003      0.564
 C7   C2 #5      H2    20   20    5    0     114.335    113.940      0.395      0.002      0.564
 C2   C3 #6      C4    20   20   30    0     114.373    109.745      4.628      0.452      0.994
 C2   C3 #6      C6    20   20   20    4      90.475     90.294      0.181      0.001      1.149
 C2   C3 #6      H3    20   20    5    0     119.700    113.940      5.760      0.394      0.564
 C4   C3 #6      C6    30   20   20    4      86.460     85.303      1.157      0.041      1.399
 C4   C3 #6      H3    30   20    5    0     119.428    116.038      3.390      0.169      0.688
 C6   C3 #6      H3    20   20    5    0     117.224    113.940      3.284      0.130      0.564
 C3   C4 #7      C5    20   30   30    4      93.540     95.513     -1.973      0.097      1.117
 C3   C4 #7      H4    20   30    5    0     132.623    131.835      0.788      0.005      0.390
 C5   C4 #7      H4    30   30    5    0     133.834    132.652      1.182      0.011      0.364
 C4   C5 #8      C6    30   30   20    4      93.541     95.513     -1.972      0.097      1.117
 C4   C5 #8      H5    30   30    5    0     133.835    132.652      1.183      0.011      0.364
 C6   C5 #8      H5    20   30    5    0     132.621    131.835      0.786      0.005      0.390
 C3   C6 #9      C5    20   20   30    4      86.459     85.303      1.156      0.041      1.399
 C3   C6 #9      C7    20   20   20    4      90.475     90.294      0.181      0.001      1.149
 C3   C6 #9      H6    20   20    5    0     117.222    113.940      3.282      0.130      0.564
 C5   C6 #9      C7    30   20   20    0     114.375    109.745      4.630      0.452      0.994
 C5   C6 #9      H6    30   20    5    0     119.428    116.038      3.390      0.169      0.688
 C7   C6 #9      H6    20   20    5    0     119.701    113.940      5.761      0.394      0.564
 C2   C7 #10     C6    20   20   20    4      89.525     90.294     -0.769      0.015      1.149
 C2   C7 #10     C8    20   20    1    0     111.036    113.313     -2.277      0.058      0.502
 C2   C7 #10     H7    20   20    5    0     114.339    113.940      0.399      0.002      0.564
 C6   C7 #10     C8    20   20    1    0     115.651    113.313      2.338      0.059      0.502
 C6   C7 #10     H7    20   20    5    0     113.459    113.940     -0.481      0.003      0.564
 C8   C7 #10     H7     1   20    5    0     111.265    114.057     -2.792      0.073      0.417
 S1   C8 #11     C7    18    1   20    0     105.785    107.960     -2.175      0.118      1.121
 S1   C8 #11     H81   18    1    5    0     107.184    106.855      0.329      0.002      0.663
 S1   C8 #11     H82   18    1    5    0     109.924    106.855      3.069      0.134      0.663
 C7   C8 #11     H81   20    1    5    0     110.587    111.000     -0.413      0.003      0.706
 C7   C8 #11     H82   20    1    5    0     113.391    111.000      2.391      0.087      0.706
 H81  C8 #11     H82    5    1    5    0     109.725    108.836      0.889      0.009      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.7402


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.103      1.179     -0.003     -0.003      0.404
 O2   S1 #1      O1    32   18   32    0     122.103      1.179     -0.001     -0.002      0.404
 O1   S1 #1      C1    32   18    1    0     109.132      2.066     -0.003     -0.006      0.390
 C1   S1 #1      O1     1   18   32    0     109.132      2.066      0.004     -0.002     -0.091
 O1   S1 #1      C8    32   18    1    0     109.135      2.069     -0.003     -0.006      0.390
 C8   S1 #1      O1     1   18   32    0     109.135      2.069      0.004     -0.002     -0.091
 O2   S1 #1      C1    32   18    1    0     108.439      1.373     -0.001     -0.002      0.390
 C1   S1 #1      O2     1   18   32    0     108.439      1.373      0.004     -0.001     -0.091
 O2   S1 #1      C8    32   18    1    0     108.440      1.374     -0.001     -0.002      0.390
 C8   S1 #1      O2     1   18   32    0     108.440      1.374      0.004     -0.001     -0.091
 C1   S1 #1      C8     1   18    1    0      96.580     -4.586      0.004     -0.001      0.023
 C8   S1 #1      C1     1   18    1    0      96.580     -4.586      0.004     -0.001      0.023
 S1   C1 #4      C2    18    1   20    0     105.785     -2.175      0.004     -0.012      0.500
 C2   C1 #4      S1    20    1   18    0     105.785     -2.175      0.018     -0.029      0.300
 S1   C1 #4      H11   18    1    5    0     109.924      3.069      0.004      0.008      0.218
 H11  C1 #4      S1     5    1   18    0     109.924      3.069     -0.001     -0.001      0.121
 S1   C1 #4      H12   18    1    5    0     107.188      0.333      0.004      0.001      0.218
 H12  C1 #4      S1     5    1   18    0     107.188      0.333      0.001      0.000      0.121
 C2   C1 #4      H11   20    1    5    0     113.385      2.385      0.018      0.035      0.327
 H11  C1 #4      C2     5    1   20    0     113.385      2.385     -0.001      0.000      0.069
 C2   C1 #4      H12   20    1    5    0     110.590     -0.410      0.018     -0.006      0.327
 H12  C1 #4      C2     5    1   20    0     110.590     -0.410      0.001      0.000      0.069
 H11  C1 #4      H12    5    1    5    0     109.725      0.889     -0.001      0.000      0.115
 H12  C1 #4      H11    5    1    5    0     109.725      0.889      0.001      0.000      0.115
 C1   C2 #5      C3     1   20   20    0     115.654      2.341      0.018      0.019      0.179
 C3   C2 #5      C1    20   20    1    0     115.654      2.341      0.019      0.000      0.004
 C1   C2 #5      C7     1   20   20    0     111.035     -2.278      0.018     -0.018      0.179
 C7   C2 #5      C1    20   20    1    0     111.035     -2.278      0.034     -0.001      0.004
 C1   C2 #5      H2     1   20    5    0     111.266     -2.791      0.018     -0.036      0.290
 H2   C2 #5      C1     5   20    1    0     111.266     -2.791      0.004     -0.003      0.098
 C3   C2 #5      C7    20   20   20    4      89.524     -0.770      0.019     -0.010      0.283
 C7   C2 #5      C3    20   20   20    4      89.524     -0.770      0.034     -0.018      0.283
 C3   C2 #5      H2    20   20    5    0     113.460     -0.480      0.019     -0.002      0.079
 H2   C2 #5      C3     5   20   20    0     113.460     -0.480      0.004     -0.001      0.101
 C7   C2 #5      H2    20   20    5    0     114.335      0.395      0.034      0.003      0.079
 H2   C2 #5      C7     5   20   20    0     114.335      0.395      0.004      0.000      0.101
 C2   C3 #6      C4    20   20   30    0     114.373      4.628      0.019      0.066      0.300
 C4   C3 #6      C2    30   20   20    0     114.373      4.628      0.005      0.017      0.300
 C2   C3 #6      C6    20   20   20    4      90.475      0.181      0.019      0.002      0.283
 C6   C3 #6      C2    20   20   20    4      90.475      0.181      0.008      0.001      0.283
 C2   C3 #6      H3    20   20    5    0     119.700      5.760      0.019      0.022      0.079
 H3   C3 #6      C2     5   20   20    0     119.700      5.760     -0.001     -0.002      0.101
 C4   C3 #6      C6    30   20   20    4      86.460      1.157      0.005      0.008      0.529
 C6   C3 #6      C4    20   20   30    4      86.460      1.157      0.008      0.008      0.340
 C4   C3 #6      H3    30   20    5    0     119.428      3.390      0.005      0.005      0.123
 H3   C3 #6      C4     5   20   30    0     119.428      3.390     -0.001     -0.001      0.108
 C6   C3 #6      H3    20   20    5    0     117.224      3.284      0.008      0.005      0.079
 H3   C3 #6      C6     5   20   20    0     117.224      3.284     -0.001     -0.001      0.101
 C3   C4 #7      C5    20   30   30    4      93.540     -1.973      0.005     -0.010      0.413
 C5   C4 #7      C3    30   30   20    4      93.540     -1.973      0.004     -0.015      0.705
 C3   C4 #7      H4    20   30    5    0     132.623      0.788      0.005      0.000      0.007
 H4   C4 #7      C3     5   30   20    0     132.623      0.788      0.000      0.000      0.251
 C5   C4 #7      H4    30   30    5    0     133.834      1.182      0.004      0.001      0.054
 H4   C4 #7      C5     5   30   30    0     133.834      1.182      0.000      0.000      0.267
 C4   C5 #8      C6    30   30   20    4      93.541     -1.972      0.004     -0.015      0.705
 C6   C5 #8      C4    20   30   30    4      93.541     -1.972      0.005     -0.010      0.413
 C4   C5 #8      H5    30   30    5    0     133.835      1.183      0.004      0.001      0.054
 H5   C5 #8      C4     5   30   30    0     133.835      1.183      0.000      0.000      0.267
 C6   C5 #8      H5    20   30    5    0     132.621      0.786      0.005      0.000      0.007
 H5   C5 #8      C6     5   30   20    0     132.621      0.786      0.000      0.000      0.251
 C3   C6 #9      C5    20   20   30    4      86.459      1.156      0.008      0.008      0.340
 C5   C6 #9      C3    30   20   20    4      86.459      1.156      0.005      0.008      0.529
 C3   C6 #9      C7    20   20   20    4      90.475      0.181      0.008      0.001      0.283
 C7   C6 #9      C3    20   20   20    4      90.475      0.181      0.019      0.002      0.283
 C3   C6 #9      H6    20   20    5    0     117.222      3.282      0.008      0.005      0.079
 H6   C6 #9      C3     5   20   20    0     117.222      3.282     -0.001     -0.001      0.101
 C5   C6 #9      C7    30   20   20    0     114.375      4.630      0.005      0.017      0.300
 C7   C6 #9      C5    20   20   30    0     114.375      4.630      0.019      0.066      0.300
 C5   C6 #9      H6    30   20    5    0     119.428      3.390      0.005      0.005      0.123
 H6   C6 #9      C5     5   20   30    0     119.428      3.390     -0.001     -0.001      0.108
 C7   C6 #9      H6    20   20    5    0     119.701      5.761      0.019      0.022      0.079
 H6   C6 #9      C7     5   20   20    0     119.701      5.761     -0.001     -0.002      0.101
 C2   C7 #10     C6    20   20   20    4      89.525     -0.769      0.034     -0.018      0.283
 C6   C7 #10     C2    20   20   20    4      89.525     -0.769      0.019     -0.010      0.283
 C2   C7 #10     C8    20   20    1    0     111.036     -2.277      0.034     -0.001      0.004
 C8   C7 #10     C2     1   20   20    0     111.036     -2.277      0.018     -0.018      0.179
 C2   C7 #10     H7    20   20    5    0     114.339      0.399      0.034      0.003      0.079
 H7   C7 #10     C2     5   20   20    0     114.339      0.399      0.005      0.000      0.101
 C6   C7 #10     C8    20   20    1    0     115.651      2.338      0.019      0.000      0.004
 C8   C7 #10     C6     1   20   20    0     115.651      2.338      0.018      0.019      0.179
 C6   C7 #10     H7    20   20    5    0     113.459     -0.481      0.019     -0.002      0.079
 H7   C7 #10     C6     5   20   20    0     113.459     -0.481      0.005     -0.001      0.101
 C8   C7 #10     H7     1   20    5    0     111.265     -2.792      0.018     -0.036      0.290
 H7   C7 #10     C8     5   20    1    0     111.265     -2.792      0.005     -0.003      0.098
 S1   C8 #11     C7    18    1   20    0     105.785     -2.175      0.004     -0.012      0.500
 C7   C8 #11     S1    20    1   18    0     105.785     -2.175      0.018     -0.029      0.300
 S1   C8 #11     H81   18    1    5    0     107.184      0.329      0.004      0.001      0.218
 H81  C8 #11     S1     5    1   18    0     107.184      0.329      0.001      0.000      0.121
 S1   C8 #11     H82   18    1    5    0     109.924      3.069      0.004      0.007      0.218
 H82  C8 #11     S1     5    1   18    0     109.924      3.069     -0.001     -0.001      0.121
 C7   C8 #11     H81   20    1    5    0     110.587     -0.413      0.018     -0.006      0.327
 H81  C8 #11     C7     5    1   20    0     110.587     -0.413      0.001      0.000      0.069
 C7   C8 #11     H82   20    1    5    0     113.391      2.391      0.018      0.035      0.327
 H82  C8 #11     C7     5    1   20    0     113.391      2.391     -0.001      0.000      0.069
 H81  C8 #11     H82    5    1    5    0     109.725      0.889      0.001      0.000      0.115
 H82  C8 #11     H81    5    1    5    0     109.725      0.889     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0387


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C4   C5   H4 #16        20 30 30  5         0.410       0.000      0.008
 C3   C4   H4   C5 #8         20 30  5 30        -0.557       0.000      0.008
 C5   C4   H4   C3 #6         30 30  5 20         0.568       0.000      0.008
 C4   C5   C6   H5 #17        30 30 20  5         0.407       0.000      0.008
 C4   C5   H5   C6 #9         30 30  5 20        -0.564       0.000      0.008
 C6   C5   H5   C4 #7         20 30  5 30         0.553       0.000      0.008

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0003


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      C2 #5      C3       18   1  20  20     0     -80.098     0.088   0.000   0.000   0.350
 S1   C1 #4      C2 #5      C7       18   1  20  20     5      19.971     0.263   0.000   0.000   0.350
 S1   C1 #4      C2 #5      H2       18   1  20   5     0     148.538     0.188   0.000   0.000   0.350
 S1   C8 #11     C7 #10     C2       18   1  20  20     5     -19.967     0.263   0.000   0.000   0.350
 S1   C8 #11     C7 #10     C6       18   1  20  20     0      80.102     0.088   0.000   0.000   0.350
 S1   C8 #11     C7 #10     H7       18   1  20   5     0    -148.539     0.188   0.000   0.000   0.350
 O1   S1 #1      C1 #4      C2       32  18   1  20     0    -141.534     0.071   0.000   0.000   0.100
 O1   S1 #1      C1 #4      H11      32  18   1   5     0      95.701     0.830   0.000   0.585   0.388
 O1   S1 #1      C1 #4      H12      32  18   1   5     0     -23.501     0.352   0.000   0.585   0.388
 O1   S1 #1      C8 #11     C7       32  18   1  20     0     141.531     0.071   0.000   0.000   0.100
 O1   S1 #1      C8 #11     H81      32  18   1   5     0      23.502     0.352   0.000   0.585   0.388
 O1   S1 #1      C8 #11     H82      32  18   1   5     0     -95.698     0.830   0.000   0.585   0.388
 O2   S1 #1      C1 #4      C2       32  18   1  20     0      83.343     0.033   0.000   0.000   0.100
 O2   S1 #1      C1 #4      H11      32  18   1   5     0     -39.421     0.338   0.000   0.585   0.388
 O2   S1 #1      C1 #4      H12      32  18   1   5     0    -158.624     0.187   0.000   0.585   0.388
 O2   S1 #1      C8 #11     C7       32  18   1  20     0     -83.344     0.033   0.000   0.000   0.100
 O2   S1 #1      C8 #11     H81      32  18   1   5     0     158.628     0.187   0.000   0.585   0.388
 O2   S1 #1      C8 #11     H82      32  18   1   5     0      39.428     0.338   0.000   0.585   0.388
 C1   S1 #1      C8 #11     C7        1  18   1  20     5      28.624     0.060   0.000   0.000   0.112
 C1   S1 #1      C8 #11     H81       1  18   1   5     0     -89.405     0.000   0.000   0.000   0.000
 C1   S1 #1      C8 #11     H82       1  18   1   5     0     151.395     0.000   0.000   0.000   0.000
 C1   C2 #5      C3 #6      C4        1  20  20  30     0    -160.454     0.048   0.000   0.000   0.200
 C1   C2 #5      C3 #6      C6        1  20  20  20     0     113.217     0.062  -0.063  -0.064   0.140
 C1   C2 #5      C3 #6      H3        1  20  20   5     0      -8.883     0.397   0.067   0.081   0.347
 C1   C2 #5      C7 #10     C6        1  20  20  20     0    -117.430     0.072  -0.063  -0.064   0.140
 C1   C2 #5      C7 #10     C8        1  20  20   1     5      -0.002     0.236   0.000   0.000   0.236
 C1   C2 #5      C7 #10     H7        1  20  20   5     0     126.900     0.401   0.067   0.081   0.347
 C2   C1 #4      S1 #1      C8       20   1  18   1     5     -28.625     0.060   0.000   0.000   0.112
 C2   C3 #6      C4 #7      C5       20  20  30  30     0     -88.918     0.000   0.000   0.000   0.000
 C2   C3 #6      C4 #7      H4       20  20  30   5     0      91.640     0.000   0.000   0.000   0.000
 C2   C3 #6      C6 #9      C5       20  20  20  30     0     114.393     0.196   0.000   0.000   0.200
 C2   C3 #6      C6 #9      C7       20  20  20  20     4       0.000     0.000   0.000   0.000   0.000
 C2   C3 #6      C6 #9      H6       20  20  20   5     0    -124.158     0.291  -0.057   0.000   0.307
 C2   C7 #10     C6 #9      C3       20  20  20  20     4       0.000     0.000   0.000   0.000   0.000
 C2   C7 #10     C6 #9      C5       20  20  20  30     0     -86.327     0.081   0.000   0.000   0.200
 C2   C7 #10     C6 #9      H6       20  20  20   5     0     122.098     0.293  -0.057   0.000   0.307
 C2   C7 #10     C8 #11     H81      20  20   1   5     0      95.764     0.234   0.000   0.000   0.361
 C2   C7 #10     C8 #11     H82      20  20   1   5     0    -140.506     0.267   0.000   0.000   0.361
 C3   C2 #5      C1 #4      H11      20  20   1   5     0      40.437     0.087   0.000   0.000   0.361
 C3   C2 #5      C1 #4      H12      20  20   1   5     0     164.165     0.059   0.000   0.000   0.361
 C3   C2 #5      C7 #10     C6       20  20  20  20     4       0.000     0.000   0.000   0.000   0.000
 C3   C2 #5      C7 #10     C8       20  20  20   1     0     117.427     0.072  -0.063  -0.064   0.140
 C3   C2 #5      C7 #10     H7       20  20  20   5     0    -115.671     0.287  -0.057   0.000   0.307
 C3   C4 #7      C5 #8      C6       20  30  30  20     4       0.001     0.000   0.000   1.800   0.000
 C3   C4 #7      C5 #8      H5       20  30  30   5     0    -179.434     0.001   0.000  12.000   0.000
 C3   C6 #9      C5 #8      C4       20  20  30  30     4      -0.001     0.000   0.000   0.000   0.000
 C3   C6 #9      C5 #8      H5       20  20  30   5     0     179.445     0.000   0.000   0.000   0.000
 C3   C6 #9      C7 #10     C8       20  20  20   1     0    -113.218     0.062  -0.063  -0.064   0.140
 C3   C6 #9      C7 #10     H7       20  20  20   5     0     116.467     0.289  -0.057   0.000   0.307
 C4   C3 #6      C2 #5      C7       30  20  20  20     0      86.329     0.081   0.000   0.000   0.200
 C4   C3 #6      C2 #5      H2       30  20  20   5     0     -30.134     0.099   0.000   0.000   0.200
 C4   C3 #6      C6 #9      C5       30  20  20  30     4       0.001     0.000   0.000   0.000   0.000
 C4   C3 #6      C6 #9      C7       30  20  20  20     0    -114.392     0.196   0.000   0.000   0.200
 C4   C3 #6      C6 #9      H6       30  20  20   5     0     121.451     0.200   0.000   0.000   0.200
 C4   C5 #8      C6 #9      C7       30  30  20  20     0      88.915     0.000   0.000   0.000   0.000
 C4   C5 #8      C6 #9      H6       30  30  20   5     0    -119.427     0.000   0.000   0.000   0.000
 C5   C4 #7      C3 #6      C6       30  30  20  20     4      -0.001     0.000   0.000   0.000   0.000
 C5   C4 #7      C3 #6      H3       30  30  20   5     0     119.428     0.000   0.000   0.000   0.000
 C5   C6 #9      C3 #6      H3       30  20  20   5     0    -121.450     0.200   0.000   0.000   0.200
 C5   C6 #9      C7 #10     C8       30  20  20   1     0     160.455     0.048   0.000   0.000   0.200
 C5   C6 #9      C7 #10     H7       30  20  20   5     0      30.140     0.099   0.000   0.000   0.200
 C6   C3 #6      C2 #5      C7       20  20  20  20     4       0.000     0.000   0.000   0.000   0.000
 C6   C3 #6      C2 #5      H2       20  20  20   5     0    -116.463     0.289  -0.057   0.000   0.307
 C6   C3 #6      C4 #7      H4       20  20  30   5     0    -179.443     0.000   0.000   0.000   0.000
 C6   C5 #8      C4 #7      H4       20  30  30   5     0     179.432     0.001   0.000  12.000   0.000
 C6   C7 #10     C2 #5      H2       20  20  20   5     0     115.670     0.287  -0.057   0.000   0.307
 C6   C7 #10     C8 #11     H81      20  20   1   5     0    -164.167     0.059   0.000   0.000   0.361
 C6   C7 #10     C8 #11     H82      20  20   1   5     0     -40.437     0.087   0.000   0.000   0.361
 C7   C2 #5      C1 #4      H11      20  20   1   5     0     140.506     0.267   0.000   0.000   0.361
 C7   C2 #5      C1 #4      H12      20  20   1   5     0     -95.766     0.234   0.000   0.000   0.361
 C7   C2 #5      C3 #6      H3       20  20  20   5     0    -122.100     0.293  -0.057   0.000   0.307
 C7   C6 #9      C3 #6      H3       20  20  20   5     0     124.157     0.291  -0.057   0.000   0.307
 C7   C6 #9      C5 #8      H5       20  20  30   5     0     -91.639     0.000   0.000   0.000   0.000
 C8   S1 #1      C1 #4      H11       1  18   1   5     0    -151.390     0.000   0.000   0.000   0.000
 C8   S1 #1      C1 #4      H12       1  18   1   5     0      89.408     0.000   0.000   0.000   0.000
 C8   C7 #10     C2 #5      H2        1  20  20   5     0    -126.902     0.401   0.067   0.081   0.347
 C8   C7 #10     C6 #9      H6        1  20  20   5     0       8.880     0.397   0.067   0.081   0.347
 H11  C1 #4      C2 #5      H2        5   1  20   5     0     -90.927     0.180   0.000   0.000   0.344
 H12  C1 #4      C2 #5      H2        5   1  20   5     0      32.801     0.147   0.000   0.000   0.344
 H2   C2 #5      C3 #6      H3        5  20  20   5     0     121.437     0.423   0.000   0.000   0.424
 H2   C2 #5      C7 #10     H7        5  20  20   5     0       0.000     0.424   0.000   0.000   0.424
 H3   C3 #6      C4 #7      H4        5  20  30   5     0     -60.014     0.000   0.000   0.000   0.000
 H3   C3 #6      C6 #9      H6        5  20  20   5     0       0.000     0.424   0.000   0.000   0.424
 H4   C4 #7      C5 #8      H5        5  30  30   5     0      -0.003     0.000   0.000  12.000   0.000
 H5   C5 #8      C6 #9      H6        5  30  20   5     0      60.019     0.000   0.000   0.000   0.000
 H6   C6 #9      C7 #10     H7        5  20  20   5     0    -121.435     0.423   0.000   0.000   0.424
 H7   C7 #10     C8 #11     H81       5  20   1   5     0     -32.808     0.147   0.000   0.000   0.344
 H7   C7 #10     C8 #11     H82       5  20   1   5     0      90.922     0.180   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =    14.1317


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     3.452     7.364    24.211   -16.847    -3.912     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O1 #2       3.775   -0.069    0.074   -0.143    0.000  3.795  0.069 
 C2 #5      O2 #3       3.253    0.082    0.458   -0.376    0.000  3.795  0.069 
 C3 #6      S1 #1       3.346    0.264    1.081   -0.816   11.028  3.968  0.135 
 C3 #6      O2 #3       3.289    0.052    0.403   -0.350   -8.921  3.795  0.069 
 C4 #7      S1 #1       4.768   -0.080    0.018   -0.099  -21.628  4.100  0.133 
 C4 #7      C1 #4       3.916   -0.062    0.110   -0.172   -1.902  4.075  0.067 
 C5 #8      S1 #1       4.768   -0.080    0.018   -0.099  -21.628  4.100  0.133 
 C5 #8      C1 #4       4.349   -0.058    0.029   -0.087   -2.287  4.075  0.067 
 C5 #8      C2 #5       2.950    1.609    2.683   -1.074    0.000  4.075  0.067 
 C6 #9      S1 #1       3.346    0.264    1.081   -0.817   11.028  3.968  0.135 
 C6 #9      O2 #3       3.289    0.052    0.403   -0.350   -8.921  3.795  0.069 
 C6 #9      C1 #4       3.288    0.171    0.609   -0.438    1.083  3.938  0.068 
 C7 #10     O1 #2       3.775   -0.069    0.074   -0.143    0.000  3.795  0.069 
 C7 #10     O2 #3       3.253    0.082    0.458   -0.376    0.000  3.795  0.069 
 C7 #10     C4 #7       2.950    1.609    2.683   -1.074    0.000  4.075  0.067 
 C8 #11     C3 #6       3.288    0.171    0.609   -0.438    1.083  3.938  0.068 
 C8 #11     C4 #7       4.349   -0.058    0.029   -0.087   -2.287  4.075  0.067 
 C8 #11     C5 #8       3.916   -0.062    0.110   -0.172   -1.902  4.075  0.067 
 H11 #12    O1 #2       3.175   -0.029    0.072   -0.101    0.000  3.368  0.034 
 H11 #12    O2 #3       2.749    0.141    0.399   -0.258    0.000  3.368  0.034 
 H11 #12    C3 #6       2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H11 #12    C6 #9       3.804   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H11 #12    C7 #10      3.421   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H11 #12    C8 #11      3.589   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H12 #13    O1 #2       2.639    0.287    0.621   -0.335    0.000  3.368  0.034 
 H12 #13    O2 #3       3.493   -0.033    0.022   -0.054    0.000  3.368  0.034 
 H12 #13    C3 #6       3.517   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H12 #13    C7 #10      3.091    0.031    0.182   -0.151    0.000  3.599  0.028 
 H12 #13    C8 #11      3.078    0.036    0.191   -0.155    0.000  3.599  0.028 
 H2 #14     S1 #1       3.567   -0.054    0.071   -0.124    0.000  3.643  0.054 
 H2 #14     C4 #7       2.702    0.715    1.154   -0.439    0.000  3.793  0.025 
 H2 #14     C5 #8       3.259    0.027    0.158   -0.132    0.000  3.793  0.025 
 H2 #14     C6 #9       2.953    0.104    0.306   -0.203    0.000  3.599  0.028 
 H2 #14     C8 #11      3.357   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H2 #14     H11 #12     2.761   -0.015    0.054   -0.069    0.000  2.970  0.022 
 H2 #14     H12 #13     2.376    0.128    0.312   -0.184    0.000  2.970  0.022 
 H3 #15     S1 #1       3.402   -0.041    0.128   -0.169    0.000  3.643  0.054 
 H3 #15     O2 #3       2.959    0.011    0.171   -0.160    0.000  3.368  0.034 
 H3 #15     C1 #4       2.783    0.286    0.584   -0.297    0.000  3.599  0.028 
 H3 #15     C5 #8       2.918    0.271    0.540   -0.269    0.000  3.793  0.025 
 H3 #15     C7 #10      3.033    0.056    0.226   -0.171    0.000  3.599  0.028 
 H3 #15     C8 #11      3.803   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H3 #15     H11 #12     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H3 #15     H2 #14      3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H4 #16     C2 #5       3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H4 #16     C6 #9       3.173    0.006    0.134   -0.128    1.600  3.599  0.028 
 H4 #16     H3 #15      2.921   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H5 #17     C3 #6       3.173    0.006    0.134   -0.128    1.600  3.599  0.028 
 H5 #17     C7 #10      3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H5 #17     H4 #16      2.852   -0.020    0.036   -0.056    1.931  2.970  0.022 
 H6 #18     S1 #1       3.402   -0.041    0.128   -0.169    0.000  3.643  0.054 
 H6 #18     O2 #3       2.959    0.011    0.171   -0.160    0.000  3.368  0.034 
 H6 #18     C1 #4       3.803   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H6 #18     C2 #5       3.033    0.056    0.226   -0.171    0.000  3.599  0.028 
 H6 #18     C4 #7       2.918    0.271    0.540   -0.269    0.000  3.793  0.025 
 H6 #18     C8 #11      2.783    0.286    0.584   -0.297    0.000  3.599  0.028 
 H6 #18     H3 #15      2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H6 #18     H5 #17      2.921   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H7 #19     S1 #1       3.567   -0.054    0.071   -0.124    0.000  3.643  0.054 
 H7 #19     C1 #4       3.357   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H7 #19     C3 #6       2.953    0.104    0.306   -0.203    0.000  3.599  0.028 
 H7 #19     C4 #7       3.259    0.027    0.158   -0.132    0.000  3.793  0.025 
 H7 #19     C5 #8       2.702    0.715    1.154   -0.439    0.000  3.793  0.025 
 H7 #19     H2 #14      2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H7 #19     H6 #18      3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H81 #20    O1 #2       2.639    0.287    0.621   -0.335    0.000  3.368  0.034 
 H81 #20    O2 #3       3.493   -0.033    0.022   -0.054    0.000  3.368  0.034 
 H81 #20    C1 #4       3.078    0.036    0.191   -0.155    0.000  3.599  0.028 
 H81 #20    C2 #5       3.091    0.031    0.182   -0.151    0.000  3.599  0.028 
 H81 #20    C6 #9       3.517   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H81 #20    H12 #13     3.121   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H81 #20    H7 #19      2.376    0.128    0.312   -0.184    0.000  2.970  0.022 
 H82 #21    O1 #2       3.175   -0.029    0.072   -0.101    0.000  3.368  0.034 
 H82 #21    O2 #3       2.749    0.141    0.399   -0.258    0.000  3.368  0.034 
 H82 #21    C1 #4       3.589   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H82 #21    C2 #5       3.421   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H82 #21    C3 #6       3.804   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H82 #21    C6 #9       2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H82 #21    H6 #18      2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H82 #21    H7 #19      2.761   -0.015    0.054   -0.069    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DONFOB
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    S3 #3        15    S4 #4        15
 N1 #5        34    O1 #6        32    O2 #7        32    O3 #8        32
 O4 #9        32    O5 #10       32    O6 #11       32    C1 #12        1
 C2 #13        1    C3 #14        1    C4 #15        1    C5 #16        1
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    S2 #2       SO3    S3 #3       S      S4 #4       S   
 N1 #5       NR+    O1 #6       O3S    O2 #7       O3S    O3 #8       O3S 
 O4 #9       O3S    O5 #10      O3S    O6 #11      O3S    C1 #12      CR  
 C2 #13      CR     C3 #14      CR     C4 #15      CR     C5 #16      CR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HNR+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.568    S2 #2      1.568    S3 #3     -0.348    S4 #4     -0.348
 N1 #5     -0.959    O1 #6     -0.817    O2 #7     -0.817    O3 #8     -0.817
 O4 #9     -0.817    O5 #10    -0.817    O6 #11    -0.817    C1 #12     0.503
 C2 #13     0.503    C3 #14     0.503    C4 #15     0.230    C5 #16     0.230
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    S4 #4      0.000
 N1 #5      1.000    O1 #6     -0.333    O2 #7     -0.333    O3 #8     -0.333
 O4 #9     -0.333    O5 #10    -0.333    O6 #11    -0.333    C1 #12     0.000
 C2 #13     0.000    C3 #14     0.000    C4 #15     0.000    C5 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -154.02320
 
 Bond Stretching          2.87726
 Angle Bending           22.43846
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.49089
 Bond Torsion
     Rotatable Bonds      3.61170
     Ring Bonds           0.00000
     Total Torsion        3.61170
 Nonbonded
     vdW Repulsion       56.54896
     vdW Attraction     -35.71047
     Net vdW             20.83849
 Electrostatic         -204.28000
 
     RMS gradient =  1.32E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S3 #3         18   15     0      2.092    2.094   -0.002     0.000     2.214
 S1 #1      O1 #6         18   32     0      1.463    1.450    0.013     0.134    10.748
 S1 #1      O2 #7         18   32     0      1.452    1.450    0.002     0.003    10.748
 S1 #1      O3 #8         18   32     0      1.451    1.450    0.001     0.001    10.748
 S2 #2      S4 #4         18   15     0      2.110    2.094    0.016     0.040     2.214
 S2 #2      O4 #9         18   32     0      1.459    1.450    0.009     0.057    10.748
 S2 #2      O5 #10        18   32     0      1.458    1.450    0.008     0.047    10.748
 S2 #2      O6 #11        18   32     0      1.453    1.450    0.003     0.006    10.748
 S3 #3      C5 #16        15    1     0      1.819    1.805    0.014     0.040     2.893
 S4 #4      C4 #15        15    1     0      1.810    1.805    0.005     0.005     2.893
 N1 #5      C1 #12        34    1     0      1.510    1.480    0.030     0.232     3.844
 N1 #5      C2 #13        34    1     0      1.482    1.480    0.002     0.001     3.844
 N1 #5      C3 #14        34    1     0      1.536    1.480    0.056     0.776     3.844
 N1 #5      H12 #28       34   36     0      1.049    1.028    0.021     0.191     6.163
 C1 #12     H1 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #12     H2 #18         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C1 #12     H3 #19         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2 #13     H4 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #13     H5 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #13     H6 #22         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C3 #14     C4 #15         1    1     0      1.551    1.508    0.043     0.517     4.258
 C3 #14     C5 #16         1    1     0      1.562    1.508    0.054     0.812     4.258
 C3 #14     H7 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #15     H8 #24         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #15     H9 #25         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #16     H10 #26        1    5     0      1.097    1.093    0.004     0.004     4.766
 C5 #16     H11 #27        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.8773


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S3   S1 #1      O1    15   18   32    0      98.914    107.170     -8.256      2.366      1.497
 S3   S1 #1      O2    15   18   32    0     101.939    107.170     -5.231      0.931      1.497
 S3   S1 #1      O3    15   18   32    0     103.284    107.170     -3.886      0.509      1.497
 O1   S1 #1      O2    32   18   32    0     114.801    120.924     -6.123      1.345      1.569
 O1   S1 #1      O3    32   18   32    0     116.170    120.924     -4.754      0.803      1.569
 O2   S1 #1      O3    32   18   32    0     117.589    120.924     -3.335      0.391      1.569
 S4   S2 #2      O4    15   18   32    0     101.368    107.170     -5.802      1.150      1.497
 S4   S2 #2      O5    15   18   32    0     101.609    107.170     -5.561      1.054      1.497
 S4   S2 #2      O6    15   18   32    0     103.182    107.170     -3.988      0.536      1.497
 O4   S2 #2      O5    32   18   32    0     114.259    120.924     -6.665      1.599      1.569
 O4   S2 #2      O6    32   18   32    0     116.508    120.924     -4.416      0.691      1.569
 O5   S2 #2      O6    32   18   32    0     116.486    120.924     -4.438      0.699      1.569
 S1   S3 #3      C5    18   15    1    0     101.881    101.641      0.240      0.002      1.309
 S2   S4 #4      C4    18   15    1    0      97.977    101.641     -3.664      0.395      1.309
 C1   N1 #5      C2     1   34    1    0     112.996    112.251      0.745      0.010      0.862
 C1   N1 #5      C3     1   34    1    0     111.760    112.251     -0.491      0.005      0.862
 C1   N1 #5      H12    1   34   36    0     100.267    111.206    -10.939      1.626      0.576
 C2   N1 #5      C3     1   34    1    0     117.736    112.251      5.485      0.547      0.862
 C2   N1 #5      H12    1   34   36    0     106.915    111.206     -4.291      0.239      0.576
 C3   N1 #5      H12    1   34   36    0     105.155    111.206     -6.051      0.482      0.576
 N1   C1 #12     H1    34    1    5    0     107.522    106.224      1.298      0.032      0.872
 N1   C1 #12     H2    34    1    5    0     109.132    106.224      2.908      0.158      0.872
 N1   C1 #12     H3    34    1    5    0     108.696    106.224      2.472      0.115      0.872
 H1   C1 #12     H2     5    1    5    0     109.860    108.836      1.024      0.012      0.516
 H1   C1 #12     H3     5    1    5    0     109.103    108.836      0.267      0.001      0.516
 H2   C1 #12     H3     5    1    5    0     112.400    108.836      3.564      0.140      0.516
 N1   C2 #13     H4    34    1    5    0     109.143    106.224      2.919      0.160      0.872
 N1   C2 #13     H5    34    1    5    0     108.111    106.224      1.887      0.067      0.872
 N1   C2 #13     H6    34    1    5    0     109.472    106.224      3.248      0.197      0.872
 H4   C2 #13     H5     5    1    5    0     110.139    108.836      1.303      0.019      0.516
 H4   C2 #13     H6     5    1    5    0     110.256    108.836      1.420      0.023      0.516
 H5   C2 #13     H6     5    1    5    0     109.683    108.836      0.847      0.008      0.516
 N1   C3 #14     C4    34    1    1    0     109.654    106.493      3.161      0.253      1.179
 N1   C3 #14     C5    34    1    1    0     113.961    106.493      7.468      1.366      1.179
 N1   C3 #14     H7    34    1    5    0     104.726    106.224     -1.498      0.043      0.872
 C4   C3 #14     C5     1    1    1    0     109.219    109.608     -0.389      0.003      0.851
 C4   C3 #14     H7     1    1    5    0     111.673    110.549      1.124      0.017      0.636
 C5   C3 #14     H7     1    1    5    0     107.564    110.549     -2.985      0.127      0.636
 S4   C4 #15     C3    15    1    1    0     112.820    107.397      5.423      0.461      0.743
 S4   C4 #15     H8    15    1    5    0     107.610    109.609     -1.999      0.051      0.576
 S4   C4 #15     H9    15    1    5    0     108.361    109.609     -1.248      0.020      0.576
 C3   C4 #15     H8     1    1    5    0     110.961    110.549      0.412      0.002      0.636
 C3   C4 #15     H9     1    1    5    0     111.787    110.549      1.238      0.021      0.636
 H8   C4 #15     H9     5    1    5    0     104.907    108.836     -3.929      0.179      0.516
 S3   C5 #16     C3    15    1    1    0     121.267    107.397     13.870      2.830      0.743
 S3   C5 #16     H10   15    1    5    0     107.798    109.609     -1.811      0.042      0.576
 S3   C5 #16     H11   15    1    5    0     103.660    109.609     -5.949      0.465      0.576
 C3   C5 #16     H10    1    1    5    0     108.349    110.549     -2.200      0.069      0.636
 C3   C5 #16     H11    1    1    5    0     109.513    110.549     -1.036      0.015      0.636
 H10  C5 #16     H11    5    1    5    0     105.103    108.836     -3.733      0.162      0.516

     TOTAL ANGLE STRAIN ENERGY =    22.4385


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S3   S1 #1      O1    15   18   32    0      98.914     -8.256     -0.002      0.008      0.250
 O1   S1 #1      S3    32   18   15    0      98.914     -8.256      0.013     -0.069      0.250
 S3   S1 #1      O2    15   18   32    0     101.939     -5.231     -0.002      0.005      0.250
 O2   S1 #1      S3    32   18   15    0     101.939     -5.231      0.002     -0.006      0.250
 S3   S1 #1      O3    15   18   32    0     103.284     -3.886     -0.002      0.004      0.250
 O3   S1 #1      S3    32   18   15    0     103.284     -3.886      0.001     -0.002      0.250
 O1   S1 #1      O2    32   18   32    0     114.801     -6.123      0.013     -0.083      0.404
 O2   S1 #1      O1    32   18   32    0     114.801     -6.123      0.002     -0.012      0.404
 O1   S1 #1      O3    32   18   32    0     116.170     -4.754      0.013     -0.064      0.404
 O3   S1 #1      O1    32   18   32    0     116.170     -4.754      0.001     -0.004      0.404
 O2   S1 #1      O3    32   18   32    0     117.589     -3.335      0.002     -0.006      0.404
 O3   S1 #1      O2    32   18   32    0     117.589     -3.335      0.001     -0.003      0.404
 S4   S2 #2      O4    15   18   32    0     101.368     -5.802      0.016     -0.059      0.250
 O4   S2 #2      S4    32   18   15    0     101.368     -5.802      0.009     -0.031      0.250
 S4   S2 #2      O5    15   18   32    0     101.609     -5.561      0.016     -0.056      0.250
 O5   S2 #2      S4    32   18   15    0     101.609     -5.561      0.008     -0.028      0.250
 S4   S2 #2      O6    15   18   32    0     103.182     -3.988      0.016     -0.040      0.250
 O6   S2 #2      S4    32   18   15    0     103.182     -3.988      0.003     -0.007      0.250
 O4   S2 #2      O5    32   18   32    0     114.259     -6.665      0.009     -0.058      0.404
 O5   S2 #2      O4    32   18   32    0     114.259     -6.665      0.008     -0.053      0.404
 O4   S2 #2      O6    32   18   32    0     116.508     -4.416      0.009     -0.039      0.404
 O6   S2 #2      O4    32   18   32    0     116.508     -4.416      0.003     -0.012      0.404
 O5   S2 #2      O6    32   18   32    0     116.486     -4.438      0.008     -0.036      0.404
 O6   S2 #2      O5    32   18   32    0     116.486     -4.438      0.003     -0.013      0.404
 S1   S3 #3      C5    18   15    1    0     101.881      0.240     -0.002      0.000      0.250
 C5   S3 #3      S1     1   15   18    0     101.881      0.240      0.014      0.002      0.250
 S2   S4 #4      C4    18   15    1    0      97.977     -3.664      0.016     -0.037      0.250
 C4   S4 #4      S2     1   15   18    0      97.977     -3.664      0.005     -0.011      0.250
 C1   N1 #5      C2     1   34    1    0     112.996      0.745      0.030      0.011      0.202
 C2   N1 #5      C1     1   34    1    0     112.996      0.745      0.002      0.001      0.202
 C1   N1 #5      C3     1   34    1    0     111.760     -0.491      0.030     -0.007      0.202
 C3   N1 #5      C1     1   34    1    0     111.760     -0.491      0.056     -0.014      0.202
 C1   N1 #5      H12    1   34   36    0     100.267    -10.939      0.030     -0.131      0.160
 H12  N1 #5      C1    36   34    1    0     100.267    -10.939      0.021      0.005     -0.009
 C2   N1 #5      C3     1   34    1    0     117.736      5.485      0.002      0.006      0.202
 C3   N1 #5      C2     1   34    1    0     117.736      5.485      0.056      0.156      0.202
 C2   N1 #5      H12    1   34   36    0     106.915     -4.291      0.002     -0.004      0.160
 H12  N1 #5      C2    36   34    1    0     106.915     -4.291      0.021      0.002     -0.009
 C3   N1 #5      H12    1   34   36    0     105.155     -6.051      0.056     -0.136      0.160
 H12  N1 #5      C3    36   34    1    0     105.155     -6.051      0.021      0.003     -0.009
 N1   C1 #12     H1    34    1    5    0     107.522      1.298      0.030      0.033      0.342
 H1   C1 #12     N1     5    1   34    0     107.522      1.298      0.001      0.000     -0.003
 N1   C1 #12     H2    34    1    5    0     109.132      2.908      0.030      0.075      0.342
 H2   C1 #12     N1     5    1   34    0     109.132      2.908     -0.002      0.000     -0.003
 N1   C1 #12     H3    34    1    5    0     108.696      2.472      0.030      0.063      0.342
 H3   C1 #12     N1     5    1   34    0     108.696      2.472     -0.001      0.000     -0.003
 H1   C1 #12     H2     5    1    5    0     109.860      1.024      0.001      0.000      0.115
 H2   C1 #12     H1     5    1    5    0     109.860      1.024     -0.002      0.000      0.115
 H1   C1 #12     H3     5    1    5    0     109.103      0.267      0.001      0.000      0.115
 H3   C1 #12     H1     5    1    5    0     109.103      0.267     -0.001      0.000      0.115
 H2   C1 #12     H3     5    1    5    0     112.400      3.564     -0.002     -0.002      0.115
 H3   C1 #12     H2     5    1    5    0     112.400      3.564     -0.001     -0.001      0.115
 N1   C2 #13     H4    34    1    5    0     109.143      2.919      0.002      0.005      0.342
 H4   C2 #13     N1     5    1   34    0     109.143      2.919      0.000      0.000     -0.003
 N1   C2 #13     H5    34    1    5    0     108.111      1.887      0.002      0.004      0.342
 H5   C2 #13     N1     5    1   34    0     108.111      1.887      0.001      0.000     -0.003
 N1   C2 #13     H6    34    1    5    0     109.472      3.248      0.002      0.006      0.342
 H6   C2 #13     N1     5    1   34    0     109.472      3.248     -0.002      0.000     -0.003
 H4   C2 #13     H5     5    1    5    0     110.139      1.303      0.000      0.000      0.115
 H5   C2 #13     H4     5    1    5    0     110.139      1.303      0.001      0.000      0.115
 H4   C2 #13     H6     5    1    5    0     110.256      1.420      0.000      0.000      0.115
 H6   C2 #13     H4     5    1    5    0     110.256      1.420     -0.002     -0.001      0.115
 H5   C2 #13     H6     5    1    5    0     109.683      0.847      0.001      0.000      0.115
 H6   C2 #13     H5     5    1    5    0     109.683      0.847     -0.002      0.000      0.115
 N1   C3 #14     C4    34    1    1    0     109.654      3.161      0.056      0.194      0.436
 C4   C3 #14     N1     1    1   34    0     109.654      3.161      0.043      0.080      0.236
 N1   C3 #14     C5    34    1    1    0     113.961      7.468      0.056      0.458      0.436
 C5   C3 #14     N1     1    1   34    0     113.961      7.468      0.054      0.241      0.236
 N1   C3 #14     H7    34    1    5    0     104.726     -1.498      0.056     -0.072      0.342
 H7   C3 #14     N1     5    1   34    0     104.726     -1.498      0.003      0.000     -0.003
 C4   C3 #14     C5     1    1    1    0     109.219     -0.389      0.043     -0.009      0.206
 C5   C3 #14     C4     1    1    1    0     109.219     -0.389      0.054     -0.011      0.206
 C4   C3 #14     H7     1    1    5    0     111.673      1.124      0.043      0.027      0.227
 H7   C3 #14     C4     5    1    1    0     111.673      1.124      0.003      0.001      0.070
 C5   C3 #14     H7     1    1    5    0     107.564     -2.985      0.054     -0.092      0.227
 H7   C3 #14     C5     5    1    1    0     107.564     -2.985      0.003     -0.002      0.070
 S4   C4 #15     C3    15    1    1    0     112.820      5.423      0.005      0.014      0.217
 C3   C4 #15     S4     1    1   15    0     112.820      5.423      0.043      0.081      0.139
 S4   C4 #15     H8    15    1    5    0     107.610     -1.999      0.005     -0.006      0.255
 H8   C4 #15     S4     5    1   15    0     107.610     -1.999      0.003      0.000      0.018
 S4   C4 #15     H9    15    1    5    0     108.361     -1.248      0.005     -0.004      0.255
 H9   C4 #15     S4     5    1   15    0     108.361     -1.248      0.000      0.000      0.018
 C3   C4 #15     H8     1    1    5    0     110.961      0.412      0.043      0.010      0.227
 H8   C4 #15     C3     5    1    1    0     110.961      0.412      0.003      0.000      0.070
 C3   C4 #15     H9     1    1    5    0     111.787      1.238      0.043      0.030      0.227
 H9   C4 #15     C3     5    1    1    0     111.787      1.238      0.000      0.000      0.070
 H8   C4 #15     H9     5    1    5    0     104.907     -3.929      0.003     -0.003      0.115
 H9   C4 #15     H8     5    1    5    0     104.907     -3.929      0.000      0.000      0.115
 S3   C5 #16     C3    15    1    1    0     121.267     13.870      0.014      0.107      0.217
 C3   C5 #16     S3     1    1   15    0     121.267     13.870      0.054      0.263      0.139
 S3   C5 #16     H10   15    1    5    0     107.798     -1.811      0.014     -0.016      0.255
 H10  C5 #16     S3     5    1   15    0     107.798     -1.811      0.004      0.000      0.018
 S3   C5 #16     H11   15    1    5    0     103.660     -5.949      0.014     -0.054      0.255
 H11  C5 #16     S3     5    1   15    0     103.660     -5.949      0.003     -0.001      0.018
 C3   C5 #16     H10    1    1    5    0     108.349     -2.200      0.054     -0.068      0.227
 H10  C5 #16     C3     5    1    1    0     108.349     -2.200      0.004     -0.001      0.070
 C3   C5 #16     H11    1    1    5    0     109.513     -1.036      0.054     -0.032      0.227
 H11  C5 #16     C3     5    1    1    0     109.513     -1.036      0.003      0.000      0.070
 H10  C5 #16     H11    5    1    5    0     105.103     -3.733      0.004     -0.004      0.115
 H11  C5 #16     H10    5    1    5    0     105.103     -3.733      0.003     -0.003      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4909


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   S3 #3      C5 #16     C3       18  15   1   1     0      52.081     0.017   0.000   0.000   0.400
 S1   S3 #3      C5 #16     H10      18  15   1   5     0     -73.493     0.048   0.000   0.000   0.400
 S1   S3 #3      C5 #16     H11      18  15   1   5     0     175.429     0.006   0.000   0.000   0.400
 S2   S4 #4      C4 #15     C3       18  15   1   1     0      93.653     0.238   0.000   0.000   0.400
 S2   S4 #4      C4 #15     H8       18  15   1   5     0    -143.613     0.266   0.000   0.000   0.400
 S2   S4 #4      C4 #15     H9       18  15   1   5     0     -30.676     0.193   0.000   0.000   0.400
 S3   C5 #16     C3 #14     N1       15   1   1  34     0      23.428     0.201   0.000   0.000   0.300
 S3   C5 #16     C3 #14     C4       15   1   1   1     0     146.433     0.154  -0.714   0.698   0.000
 S3   C5 #16     C3 #14     H7       15   1   1   5     0     -92.195     0.111   1.142  -0.644   0.367
 S4   C4 #15     C3 #14     N1       15   1   1  34     0    -147.303     0.171   0.000   0.000   0.300
 S4   C4 #15     C3 #14     C5       15   1   1   1     0      87.162     0.322  -0.714   0.698   0.000
 S4   C4 #15     C3 #14     H7       15   1   1   5     0     -31.683     1.047   1.142  -0.644   0.367
 N1   C3 #14     C4 #15     H8       34   1   1   5     0      91.855    -0.042   0.692  -0.530   0.278
 N1   C3 #14     C4 #15     H9       34   1   1   5     0     -24.876     0.742   0.692  -0.530   0.278
 N1   C3 #14     C5 #16     H10      34   1   1   5     0     148.749     0.056   0.692  -0.530   0.278
 N1   C3 #14     C5 #16     H11      34   1   1   5     0     -97.123    -0.029   0.692  -0.530   0.278
 O1   S1 #1      S3 #3      C5       32  18  15   1     0     -78.803     0.036   0.000   0.000   0.160
 O2   S1 #1      S3 #3      C5       32  18  15   1     0      39.046     0.044   0.000   0.000   0.160
 O3   S1 #1      S3 #3      C5       32  18  15   1     0     161.479     0.035   0.000   0.000   0.160
 O4   S2 #2      S4 #4      C4       32  18  15   1     0     -51.705     0.007   0.000   0.000   0.160
 O5   S2 #2      S4 #4      C4       32  18  15   1     0      66.274     0.004   0.000   0.000   0.160
 O6   S2 #2      S4 #4      C4       32  18  15   1     0    -172.680     0.006   0.000   0.000   0.160
 C1   N1 #5      C2 #13     H4        1  34   1   5     0     -58.547     0.000   0.000   0.000   0.247
 C1   N1 #5      C2 #13     H5        1  34   1   5     0      61.253     0.000   0.000   0.000   0.247
 C1   N1 #5      C2 #13     H6        1  34   1   5     0    -179.307     0.000   0.000   0.000   0.247
 C1   N1 #5      C3 #14     C4        1  34   1   1     0      78.383     0.054   0.000   0.000   0.250
 C1   N1 #5      C3 #14     C5        1  34   1   1     0    -158.849     0.069   0.000   0.000   0.250
 C1   N1 #5      C3 #14     H7        1  34   1   5     0     -41.574     0.053   0.000   0.000   0.247
 C2   N1 #5      C1 #12     H1        1  34   1   5     0     -54.705     0.005   0.000   0.000   0.247
 C2   N1 #5      C1 #12     H2        1  34   1   5     0      64.413     0.003   0.000   0.000   0.247
 C2   N1 #5      C1 #12     H3        1  34   1   5     0    -172.684     0.009   0.000   0.000   0.247
 C2   N1 #5      C3 #14     C4        1  34   1   1     0     -54.862     0.004   0.000   0.000   0.250
 C2   N1 #5      C3 #14     C5        1  34   1   1     0      67.906     0.011   0.000   0.000   0.250
 C2   N1 #5      C3 #14     H7        1  34   1   5     0    -174.819     0.005   0.000   0.000   0.247
 C3   N1 #5      C1 #12     H1        1  34   1   5     0     169.753     0.017   0.000   0.000   0.247
 C3   N1 #5      C1 #12     H2        1  34   1   5     0     -71.129     0.020   0.000   0.000   0.247
 C3   N1 #5      C1 #12     H3        1  34   1   5     0      51.774     0.011   0.000   0.000   0.247
 C3   N1 #5      C2 #13     H4        1  34   1   5     0      74.152     0.032   0.000   0.000   0.247
 C3   N1 #5      C2 #13     H5        1  34   1   5     0    -166.048     0.032   0.000   0.000   0.247
 C3   N1 #5      C2 #13     H6        1  34   1   5     0     -46.608     0.029   0.000   0.000   0.247
 C4   C3 #14     N1 #5      H12       1   1  34  36     0    -173.742     0.005   0.000   0.000   0.187
 C4   C3 #14     C5 #16     H10       1   1   1   5     0     -88.245    -0.180   0.639  -0.630   0.264
 C4   C3 #14     C5 #16     H11       1   1   1   5     0      25.882     0.647   0.639  -0.630   0.264
 C5   C3 #14     N1 #5      H12       1   1  34  36     0     -50.974     0.010   0.000   0.000   0.187
 C5   C3 #14     C4 #15     H8        1   1   1   5     0     -33.680     0.498   0.639  -0.630   0.264
 C5   C3 #14     C4 #15     H9        1   1   1   5     0    -150.411     0.017   0.639  -0.630   0.264
 H1   C1 #12     N1 #5      H12       5   1  34  36     0      58.753     0.000   0.000   0.000   0.259
 H2   C1 #12     N1 #5      H12       5   1  34  36     0     177.871     0.001   0.000   0.000   0.259
 H3   C1 #12     N1 #5      H12       5   1  34  36     0     -59.226     0.000   0.000   0.000   0.259
 H4   C2 #13     N1 #5      H12       5   1  34  36     0    -167.903     0.025   0.000   0.000   0.259
 H5   C2 #13     N1 #5      H12       5   1  34  36     0     -48.104     0.024   0.000   0.000   0.259
 H6   C2 #13     N1 #5      H12       5   1  34  36     0      71.336     0.022   0.000   0.000   0.259
 H7   C3 #14     N1 #5      H12       5   1  34  36     0      66.301     0.007   0.000   0.000   0.259
 H7   C3 #14     C4 #15     H8        5   1   1   5     0    -152.525    -0.143   0.284  -1.386   0.314
 H7   C3 #14     C4 #15     H9        5   1   1   5     0      90.744    -1.082   0.284  -1.386   0.314
 H7   C3 #14     C5 #16     H10       5   1   1   5     0      33.126    -0.022   0.284  -1.386   0.314
 H7   C3 #14     C5 #16     H11       5   1   1   5     0     147.254    -0.203   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.6117


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -179.830    20.838    56.549   -35.710  -204.280     3.612

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S4 #4      S3 #3       5.323   -0.126    0.020   -0.146    7.485  4.369  0.268 
 N1 #5      S1 #1       3.402    0.130    0.856   -0.726 -144.650  3.945  0.138 
 N1 #5      S2 #2       4.513   -0.091    0.024   -0.114 -109.430  3.945  0.138 
 N1 #5      S3 #3       3.191    1.503    2.958   -1.456   25.647  4.162  0.130 
 N1 #5      S4 #4       4.075   -0.128    0.170   -0.299   20.149  4.162  0.130 
 O1 #6      N1 #5       2.558    3.501    5.251   -1.750   99.716  3.767  0.072 
 O2 #7      N1 #5       3.768   -0.072    0.072   -0.144   68.119  3.767  0.072 
 O4 #9      N1 #5       3.684   -0.071    0.096   -0.167   69.657  3.767  0.072 
 C1 #12     S1 #1       4.220   -0.119    0.061   -0.180   61.332  3.968  0.135 
 C1 #12     S2 #2       4.115   -0.128    0.084   -0.212   62.882  3.968  0.135 
 C1 #12     S3 #3       4.554   -0.104    0.042   -0.146  -12.625  4.180  0.128 
 C1 #12     S4 #4       4.419   -0.116    0.062   -0.178  -13.007  4.180  0.128 
 C1 #12     O1 #6       3.122    0.242    0.733   -0.491  -43.005  3.795  0.069 
 C1 #12     O4 #9       3.011    0.471    1.091   -0.620  -44.564  3.795  0.069 
 C1 #12     O5 #10      4.375   -0.043    0.011   -0.054  -30.829  3.795  0.069 
 C2 #13     S1 #1       4.308   -0.111    0.046   -0.157   60.099  3.968  0.135 
 C2 #13     S3 #3       3.574    0.166    0.876   -0.710  -16.039  4.180  0.128 
 C2 #13     S4 #4       4.820   -0.081    0.020   -0.100  -11.935  4.180  0.128 
 C2 #13     O1 #6       3.435   -0.025    0.240   -0.264  -39.144  3.795  0.069 
 C3 #14     S1 #1       3.462    0.072    0.726   -0.655   55.935  3.968  0.135 
 C3 #14     S2 #2       3.755   -0.116    0.270   -0.386   51.618  3.968  0.135 
 C3 #14     O1 #6       3.229    0.104    0.499   -0.395  -41.599  3.795  0.069 
 C3 #14     O2 #7       3.320    0.030    0.360   -0.329  -40.472  3.795  0.069 
 C3 #14     O4 #9       3.206    0.129    0.543   -0.414  -41.899  3.795  0.069 
 C3 #14     O5 #10      4.326   -0.046    0.012   -0.058  -31.170  3.795  0.069 
 C4 #15     S3 #3       4.178   -0.128    0.129   -0.257   -4.714  4.180  0.128 
 C4 #15     O4 #9       3.016    0.458    1.071   -0.613  -15.257  3.795  0.069 
 C4 #15     O5 #10      3.200    0.135    0.554   -0.419  -14.395  3.795  0.069 
 C4 #15     O6 #11      4.182   -0.053    0.019   -0.073  -11.053  3.795  0.069 
 C4 #15     C1 #12      3.182    0.337    0.878   -0.541    8.915  3.938  0.068 
 C4 #15     C2 #13      3.033    0.733    1.470   -0.737    9.347  3.938  0.068 
 C5 #16     S4 #4       3.517    0.265    1.053   -0.787   -5.588  4.180  0.128 
 C5 #16     O1 #6       3.393   -0.009    0.278   -0.286  -13.585  3.795  0.069 
 C5 #16     O2 #7       2.986    0.539    1.193   -0.653  -15.408  3.795  0.069 
 C5 #16     O3 #8       4.216   -0.052    0.018   -0.069  -10.967  3.795  0.069 
 C5 #16     C1 #12      3.898   -0.068    0.077   -0.145    7.299  3.938  0.068 
 C5 #16     C2 #13      3.245    0.229    0.706   -0.477    8.744  3.938  0.068 
 H1 #17     O1 #6       3.143   -0.026    0.082   -0.108    0.000  3.368  0.034 
 H1 #17     C2 #13      2.675    0.492    0.876   -0.384    0.000  3.599  0.028 
 H1 #17     C3 #14      3.443   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H2 #18     S2 #2       3.498   -0.051    0.091   -0.141    0.000  3.643  0.054 
 H2 #18     S4 #4       4.076   -0.042    0.028   -0.070    0.000  3.929  0.044 
 H2 #18     O4 #9       2.617    0.327    0.681   -0.354    0.000  3.368  0.034 
 H2 #18     O5 #10      3.477   -0.033    0.023   -0.056    0.000  3.368  0.034 
 H2 #18     C2 #13      2.774    0.300    0.603   -0.304    0.000  3.599  0.028 
 H2 #18     C3 #14      2.843    0.205    0.464   -0.259    0.000  3.599  0.028 
 H2 #18     C4 #15      2.934    0.118    0.330   -0.212    0.000  3.599  0.028 
 H3 #19     S1 #1       3.959   -0.044    0.018   -0.063    0.000  3.643  0.054 
 H3 #19     S2 #2       3.950   -0.045    0.019   -0.064    0.000  3.643  0.054 
 H3 #19     S4 #4       4.402   -0.032    0.010   -0.042    0.000  3.929  0.044 
 H3 #19     O1 #6       3.010   -0.004    0.139   -0.143    0.000  3.368  0.034 
 H3 #19     O4 #9       2.620    0.322    0.673   -0.351    0.000  3.368  0.034 
 H3 #19     C2 #13      3.418   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H3 #19     C3 #14      2.680    0.480    0.859   -0.379    0.000  3.599  0.028 
 H3 #19     C4 #15      3.530   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H4 #20     C1 #12      2.722    0.392    0.735   -0.343    0.000  3.599  0.028 
 H4 #20     C3 #14      2.946    0.109    0.315   -0.206    0.000  3.599  0.028 
 H4 #20     C4 #15      2.826    0.227    0.496   -0.269    0.000  3.599  0.028 
 H4 #20     C5 #16      3.818   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H4 #20     H1 #17      2.992   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H4 #20     H2 #18      2.550    0.024    0.140   -0.116    0.000  2.970  0.022 
 H5 #21     S3 #3       4.041   -0.043    0.031   -0.074    0.000  3.929  0.044 
 H5 #21     O1 #6       3.383   -0.034    0.033   -0.067    0.000  3.368  0.034 
 H5 #21     C1 #12      2.728    0.380    0.718   -0.338    0.000  3.599  0.028 
 H5 #21     C3 #14      3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H5 #21     H1 #17      2.447    0.073    0.225   -0.152    0.000  2.970  0.022 
 H5 #21     H2 #18      3.149   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H6 #22     S3 #3       2.986    0.579    1.106   -0.526    0.000  3.929  0.044 
 H6 #22     O1 #6       3.645   -0.029    0.012   -0.041    0.000  3.368  0.034 
 H6 #22     C1 #12      3.433   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H6 #22     C3 #14      2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H6 #22     C4 #15      3.206   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H6 #22     C5 #16      2.854    0.194    0.447   -0.253    0.000  3.599  0.028 
 H7 #23     S1 #1       3.334   -0.029    0.165   -0.193    0.000  3.643  0.054 
 H7 #23     S2 #2       3.438   -0.046    0.113   -0.158    0.000  3.643  0.054 
 H7 #23     S3 #3       3.418    0.028    0.248   -0.220    0.000  3.929  0.044 
 H7 #23     S4 #4       2.827    1.157    1.905   -0.748    0.000  3.929  0.044 
 H7 #23     O1 #6       3.185   -0.030    0.070   -0.099    0.000  3.368  0.034 
 H7 #23     O2 #7       2.816    0.084    0.304   -0.221    0.000  3.368  0.034 
 H7 #23     O4 #9       2.646    0.275    0.605   -0.329    0.000  3.368  0.034 
 H7 #23     C1 #12      2.550    0.868    1.388   -0.520    0.000  3.599  0.028 
 H7 #23     C2 #13      3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H7 #23     H2 #18      2.963   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H7 #23     H3 #19      2.243    0.306    0.572   -0.266    0.000  2.970  0.022 
 H8 #24     S2 #2       3.859   -0.049    0.026   -0.074    0.000  3.643  0.054 
 H8 #24     S3 #3       4.147   -0.040    0.022   -0.062    0.000  3.929  0.044 
 H8 #24     N1 #5       3.047    0.038    0.203   -0.165    0.000  3.563  0.030 
 H8 #24     C2 #13      3.099    0.028    0.177   -0.149    0.000  3.599  0.028 
 H8 #24     C5 #16      2.598    0.703    1.165   -0.462    0.000  3.599  0.028 
 H8 #24     H4 #20      2.832   -0.019    0.039   -0.059    0.000  2.970  0.022 
 H8 #24     H6 #22      2.956   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H8 #24     H7 #23      3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #25     S2 #2       2.775    0.684    1.316   -0.632    0.000  3.643  0.054 
 H9 #25     N1 #5       2.564    0.771    1.269   -0.499    0.000  3.563  0.030 
 H9 #25     O4 #9       2.810    0.088    0.312   -0.224    0.000  3.368  0.034 
 H9 #25     O5 #10      2.597    0.365    0.737   -0.371    0.000  3.368  0.034 
 H9 #25     C1 #12      2.820    0.234    0.507   -0.273    0.000  3.599  0.028 
 H9 #25     C2 #13      2.876    0.171    0.411   -0.241    0.000  3.599  0.028 
 H9 #25     C5 #16      3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H9 #25     H2 #18      2.243    0.306    0.572   -0.266    0.000  2.970  0.022 
 H9 #25     H4 #20      2.350    0.154    0.351   -0.197    0.000  2.970  0.022 
 H9 #25     H7 #23      2.769   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H10 #26    S1 #1       3.279   -0.014    0.202   -0.215    0.000  3.643  0.054 
 H10 #26    S4 #4       3.392    0.040    0.272   -0.232    0.000  3.929  0.044 
 H10 #26    N1 #5       3.458   -0.029    0.043   -0.072    0.000  3.563  0.030 
 H10 #26    O2 #7       2.762    0.128    0.378   -0.250    0.000  3.368  0.034 
 H10 #26    C4 #15      2.997    0.075    0.260   -0.185    0.000  3.599  0.028 
 H10 #26    H7 #23      2.316    0.194    0.410   -0.216    0.000  2.970  0.022 
 H11 #27    S1 #1       3.996   -0.043    0.016   -0.059    0.000  3.643  0.054 
 H11 #27    S4 #4       3.564   -0.017    0.151   -0.168    0.000  3.929  0.044 
 H11 #27    N1 #5       3.148    0.005    0.138   -0.133    0.000  3.563  0.030 
 H11 #27    C2 #13      3.360   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H11 #27    C4 #15      2.537    0.918    1.455   -0.537    0.000  3.599  0.028 
 H11 #27    H6 #22      2.733   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H11 #27    H7 #23      3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H11 #27    H8 #24      2.129    0.586    0.958   -0.371    0.000  2.970  0.022 
 H12 #28    S1 #1       2.502    0.896    1.686   -0.790   91.819  3.305  0.065 
 H12 #28    S3 #3       2.708   -0.029    0.044   -0.073  -18.853  2.793  0.030 
 H12 #28    O1 #6       1.522    2.403    3.294   -0.891  -77.649  2.494  0.019 
 H12 #28    C4 #15      3.397   -0.031    0.021   -0.052    7.479  3.276  0.033 
 H12 #28    C5 #16      2.687    0.123    0.363   -0.240    9.418  3.276  0.033 
 H12 #28    H1 #17      2.268    0.095    0.259   -0.163    0.000  2.792  0.021 
 H12 #28    H2 #18      2.912   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H12 #28    H3 #19      2.288    0.080    0.235   -0.154    0.000  2.792  0.021 
 H12 #28    H4 #20      2.950   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H12 #28    H5 #21      2.285    0.082    0.238   -0.155    0.000  2.792  0.021 
 H12 #28    H6 #22      2.456    0.006    0.103   -0.097    0.000  2.792  0.021 
 H12 #28    H7 #23      2.377    0.031    0.152   -0.120    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOSNOO

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        43    S2 #2        18    C3 #3        20    H31 #4        5
 H32 #5        5    C4 #6        20    H41 #7        5    H42 #8        5
 C5 #9         3    O6 #10        7    N7 #11       10    H71 #12      28
 H72 #13      28    O8 #14       32    O9 #15       32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NSO2   S2 #2       SO2N   C3 #3       CR4R   H31 #4      HC  
 H32 #5      HC     C4 #6       CR4R   H41 #7      HC     H42 #8      HC  
 C5 #9       CONN   O6 #10      O=CN   N7 #11      NC=O   H71 #12     HNCO
 H72 #13     HNCO   O8 #14      O2S    O9 #15      O2S 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.681    S2 #2      1.339    C3 #3      0.099    H31 #4     0.000
 H32 #5     0.000    C4 #6      0.307    H41 #7     0.000    H42 #8     0.000
 C5 #9      0.866    O6 #10    -0.570    N7 #11    -0.800    H71 #12    0.370
 H72 #13    0.370    O8 #14    -0.650    O9 #15    -0.650
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    S2 #2      0.000    C3 #3      0.000    H31 #4     0.000
 H32 #5     0.000    C4 #6      0.000    H41 #7     0.000    H42 #8     0.000
 C5 #9      0.000    O6 #10     0.000    N7 #11     0.000    H71 #12    0.000
 H72 #13    0.000    O8 #14     0.000    O9 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -156.15561
 
 Bond Stretching          0.89188
 Angle Bending            4.54671
 Out-of-Plane Bending    -1.18606
 Stretch-Bend            -0.36853
 Bond Torsion
     Rotatable Bonds      7.81341
     Ring Bonds           4.97123
     Total Torsion       12.78464
 Nonbonded
     vdW Repulsion       12.73969
     vdW Attraction      -9.06194
     Net vdW              3.67775
 Electrostatic         -176.50200
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      S2 #2         43   18     0      1.673    1.710   -0.037     0.342     3.301
 N1 #1      C4 #6         43   20     0      1.486    1.487   -0.001     0.000     3.737
 N1 #1      C5 #9         43    3     0      1.391    1.420   -0.029     0.320     4.928
 S2 #2      C3 #3         18   20     0      1.777    1.780   -0.003     0.002     3.172
 S2 #2      O8 #14        18   32     0      1.443    1.450   -0.007     0.038    10.748
 S2 #2      O9 #15        18   32     0      1.443    1.450   -0.007     0.041    10.748
 C3 #3      H31 #4        20    5     0      1.092    1.093   -0.001     0.000     4.852
 C3 #3      H32 #5        20    5     0      1.094    1.093    0.001     0.000     4.852
 C3 #3      C4 #6         20   20     0      1.540    1.526    0.014     0.052     3.663
 C4 #6      H41 #7        20    5     0      1.097    1.093    0.004     0.005     4.852
 C4 #6      H42 #8        20    5     0      1.094    1.093    0.001     0.000     4.852
 C5 #9      O6 #10         3    7     0      1.220    1.222   -0.002     0.004    12.950
 C5 #9      N7 #11         3   10     0      1.358    1.369   -0.011     0.054     5.829
 N7 #11     H71 #12       10   28     0      1.008    1.015   -0.007     0.027     6.663
 N7 #11     H72 #13       10   28     0      1.011    1.015   -0.004     0.006     6.663

      TOTAL BOND STRAIN ENERGY =     0.8919


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   N1 #1      C4    18   43   20    4      93.050     92.867      0.183      0.001      1.451
 S2   N1 #1      C5    18   43    3    0     123.622    121.488      2.134      0.099      1.011
 C4   N1 #1      C5    20   43    3    0     120.654    113.913      6.741      1.000      1.053
 N1   S2 #2      C3    43   18   20    4      78.079     80.297     -2.218      0.201      1.831
 N1   S2 #2      O8    43   18   32    0     112.082    108.548      3.534      0.419      1.569
 N1   S2 #2      O9    43   18   32    0     110.819    108.548      2.271      0.175      1.569
 C3   S2 #2      O8    20   18   32    0     110.069    109.292      0.777      0.018      1.383
 C3   S2 #2      O9    20   18   32    0     111.010    109.292      1.718      0.088      1.383
 O8   S2 #2      O9    32   18   32    0     125.045    120.924      4.121      0.567      1.569
 S2   C3 #3      H31   18   20    5    0     114.098    111.570      2.528      0.083      0.605
 S2   C3 #3      H32   18   20    5    0     112.531    111.570      0.961      0.012      0.605
 S2   C3 #3      C4    18   20   20    4      87.328     90.185     -2.857      0.247      1.355
 H31  C3 #3      H32    5   20    5    0     110.397    109.107      1.290      0.016      0.439
 H31  C3 #3      C4     5   20   20    0     115.664    113.940      1.724      0.036      0.564
 H32  C3 #3      C4     5   20   20    0     115.168    113.940      1.228      0.018      0.564
 N1   C4 #6      C3    43   20   20    4      91.844     92.879     -1.035      0.031      1.290
 N1   C4 #6      H41   43   20    5    0     113.045    111.686      1.359      0.026      0.655
 N1   C4 #6      H42   43   20    5    0     113.469    111.686      1.783      0.045      0.655
 C3   C4 #6      H41   20   20    5    0     114.100    113.940      0.160      0.000      0.564
 C3   C4 #6      H42   20   20    5    0     114.626    113.940      0.686      0.006      0.564
 H41  C4 #6      H42    5   20    5    0     109.036    109.107     -0.071      0.000      0.439
 N1   C5 #9      O6    43    3    7    0     124.730    124.549      0.181      0.001      1.163
 N1   C5 #9      N7    43    3   10    0     114.257    115.929     -1.672      0.071      1.144
 O6   C5 #9      N7     7    3   10    0     120.911    127.152     -6.241      0.808      0.907
 C5   N7 #11     H71    3   10   28    0     117.930    120.277     -2.347      0.071      0.575
 C5   N7 #11     H72    3   10   28    0     114.263    120.277     -6.014      0.475      0.575
 H71  N7 #11     H72   28   10   28    0     117.460    115.630      1.830      0.032      0.435

     TOTAL ANGLE STRAIN ENERGY =     4.5467


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   N1 #1      C4    18   43   20    4      93.050      0.183     -0.037     -0.008      0.500
 C4   N1 #1      S2    20   43   18    4      93.050      0.183     -0.001      0.000      0.300
 S2   N1 #1      C5    18   43    3    0     123.622      2.134     -0.037     -0.098      0.500
 C5   N1 #1      S2     3   43   18    0     123.622      2.134     -0.029     -0.047      0.300
 C4   N1 #1      C5    20   43    3    0     120.654      6.741     -0.001     -0.003      0.300
 C5   N1 #1      C4     3   43   20    0     120.654      6.741     -0.029     -0.148      0.300
 N1   S2 #2      C3    43   18   20    4      78.079     -2.218     -0.037      0.061      0.300
 C3   S2 #2      N1    20   18   43    4      78.079     -2.218     -0.003      0.005      0.300
 N1   S2 #2      O8    43   18   32    0     112.082      3.534     -0.037     -0.091      0.281
 O8   S2 #2      N1    32   18   43    0     112.082      3.534     -0.007     -0.024      0.384
 N1   S2 #2      O9    43   18   32    0     110.819      2.271     -0.037     -0.059      0.281
 O9   S2 #2      N1    32   18   43    0     110.819      2.271     -0.007     -0.016      0.384
 C3   S2 #2      O8    20   18   32    0     110.069      0.777     -0.003     -0.002      0.300
 O8   S2 #2      C3    32   18   20    0     110.069      0.777     -0.007     -0.004      0.300
 C3   S2 #2      O9    20   18   32    0     111.010      1.718     -0.003     -0.004      0.300
 O9   S2 #2      C3    32   18   20    0     111.010      1.718     -0.007     -0.009      0.300
 O8   S2 #2      O9    32   18   32    0     125.045      4.121     -0.007     -0.029      0.404
 O9   S2 #2      O8    32   18   32    0     125.045      4.121     -0.007     -0.030      0.404
 S2   C3 #3      H31   18   20    5    0     114.098      2.528     -0.003     -0.007      0.350
 H31  C3 #3      S2     5   20   18    0     114.098      2.528     -0.001      0.000      0.050
 S2   C3 #3      H32   18   20    5    0     112.531      0.961     -0.003     -0.003      0.350
 H32  C3 #3      S2     5   20   18    0     112.531      0.961      0.001      0.000      0.050
 S2   C3 #3      C4    18   20   20    4      87.328     -2.857     -0.003      0.012      0.500
 C4   C3 #3      S2    20   20   18    4      87.328     -2.857      0.014     -0.031      0.300
 H31  C3 #3      H32    5   20    5    0     110.397      1.290     -0.001     -0.001      0.182
 H32  C3 #3      H31    5   20    5    0     110.397      1.290      0.001      0.001      0.182
 H31  C3 #3      C4     5   20   20    0     115.664      1.724     -0.001      0.000      0.101
 C4   C3 #3      H31   20   20    5    0     115.664      1.724      0.014      0.005      0.079
 H32  C3 #3      C4     5   20   20    0     115.168      1.228      0.001      0.000      0.101
 C4   C3 #3      H32   20   20    5    0     115.168      1.228      0.014      0.003      0.079
 N1   C4 #6      C3    43   20   20    4      91.844     -1.035     -0.001      0.001      0.300
 C3   C4 #6      N1    20   20   43    4      91.844     -1.035      0.014     -0.011      0.300
 N1   C4 #6      H41   43   20    5    0     113.045      1.359     -0.001     -0.001      0.300
 H41  C4 #6      N1     5   20   43    0     113.045      1.359      0.004      0.001      0.100
 N1   C4 #6      H42   43   20    5    0     113.469      1.783     -0.001     -0.001      0.300
 H42  C4 #6      N1     5   20   43    0     113.469      1.783      0.001      0.000      0.100
 C3   C4 #6      H41   20   20    5    0     114.100      0.160      0.014      0.000      0.079
 H41  C4 #6      C3     5   20   20    0     114.100      0.160      0.004      0.000      0.101
 C3   C4 #6      H42   20   20    5    0     114.626      0.686      0.014      0.002      0.079
 H42  C4 #6      C3     5   20   20    0     114.626      0.686      0.001      0.000      0.101
 H41  C4 #6      H42    5   20    5    0     109.036     -0.071      0.004      0.000      0.182
 H42  C4 #6      H41    5   20    5    0     109.036     -0.071      0.001      0.000      0.182
 N1   C5 #9      O6    43    3    7    0     124.730      0.181     -0.029     -0.004      0.300
 O6   C5 #9      N1     7    3   43    0     124.730      0.181     -0.002      0.000      0.300
 N1   C5 #9      N7    43    3   10    0     114.257     -1.672     -0.029      0.037      0.300
 N7   C5 #9      N1    10    3   43    0     114.257     -1.672     -0.011      0.014      0.300
 O6   C5 #9      N7     7    3   10    0     120.911     -6.241     -0.002      0.024      0.771
 N7   C5 #9      O6    10    3    7    0     120.911     -6.241     -0.011      0.062      0.353
 C5   N7 #11     H71    3   10   28    0     117.930     -2.347     -0.011      0.009      0.137
 H71  N7 #11     C5    28   10    3    0     117.930     -2.347     -0.007      0.003      0.066
 C5   N7 #11     H72    3   10   28    0     114.263     -6.014     -0.011      0.023      0.137
 H72  N7 #11     C5    28   10    3    0     114.263     -6.014     -0.004      0.004      0.066
 H71  N7 #11     H72   28   10   28    0     117.460      1.830     -0.007     -0.003      0.081
 H72  N7 #11     H71   28   10   28    0     117.460      1.830     -0.004     -0.001      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3685


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   N1   C4   C5 #9         18 43 20  3       -39.332       0.000      0.000
 S2   N1   C5   C4 #6         18 43  3 20        49.470       0.000      0.000
 C4   N1   C5   S2 #2         20 43  3 18       -47.368       0.000      0.000
 N1   C5   O6   N7 #11        43  3  7 10        -3.347       0.028      0.113
 N1   C5   N7   O6 #10        43  3 10  7         3.017       0.023      0.113
 O6   C5   N7   N1 #1          7  3 10 43        -3.206       0.025      0.113
 C5   N7   H71  H72 #13        3 10 28 28        32.194      -0.432     -0.019
 C5   N7   H72  H71 #12        3 10 28 28       -31.087      -0.403     -0.019
 H71  N7   H72  C5 #9         28 10 28  3        32.039      -0.428     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.1861


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   S2 #2      C3 #3      H31      43  18  20   5     0    -138.542     0.088   0.000   0.000   0.112
 N1   S2 #2      C3 #3      H32      43  18  20   5     0      94.668     0.070   0.000   0.000   0.112
 N1   S2 #2      C3 #3      C4       43  18  20  20     4     -21.535     0.080   0.000   0.000   0.112
 N1   C4 #6      C3 #3      S2       43  20  20  18     4      23.864     0.000   0.000   0.000   0.000
 N1   C4 #6      C3 #3      H31      43  20  20   5     0     139.399     0.153   0.000   0.000   0.200
 N1   C4 #6      C3 #3      H32      43  20  20   5     0     -89.833     0.099   0.000   0.000   0.200
 N1   C5 #9      N7 #11     H71      43   3  10  28     0     -22.380     0.870   0.000   6.000   0.000
 N1   C5 #9      N7 #11     H72      43   3  10  28     0    -166.619     0.321   0.000   6.000   0.000
 S2   N1 #1      C4 #6      C3       18  43  20  20     4     -25.449     0.184   0.000   0.000   0.297
 S2   N1 #1      C4 #6      H41      18  43  20   5     0      91.788     0.162   0.000   0.000   0.297
 S2   N1 #1      C4 #6      H42      18  43  20   5     0    -143.385     0.199   0.000   0.000   0.297
 S2   N1 #1      C5 #9      O6       18  43   3   7     0      15.215    -0.624  -0.880   5.091  -0.129
 S2   N1 #1      C5 #9      N7       18  43   3  10     0    -168.456     0.180   0.000   4.500   0.000
 S2   C3 #3      C4 #6      H41      18  20  20   5     0     -92.460     0.113   0.000   0.000   0.200
 S2   C3 #3      C4 #6      H42      18  20  20   5     0     140.806     0.146   0.000   0.000   0.200
 C3   S2 #2      N1 #1      C4       20  18  43  20     4      22.366     0.098   0.000   0.000   0.141
 C3   S2 #2      N1 #1      C5       20  18  43   3     0     152.801     0.149   0.000   0.000   0.350
 C3   C4 #6      N1 #1      C5       20  20  43   3     0    -157.993     0.088   0.000   0.000   0.297
 H31  C3 #3      S2 #2      O8        5  20  18  32     0     -29.156     0.058   0.000   0.000   0.112
 H31  C3 #3      S2 #2      O9        5  20  18  32     0     113.517     0.109   0.000   0.000   0.112
 H31  C3 #3      C4 #6      H41       5  20  20   5     0      23.074     0.287   0.000   0.000   0.424
 H31  C3 #3      C4 #6      H42       5  20  20   5     0    -103.659     0.351   0.000   0.000   0.424
 H32  C3 #3      S2 #2      O8        5  20  18  32     0    -155.946     0.039   0.000   0.000   0.112
 H32  C3 #3      S2 #2      O9        5  20  18  32     0     -13.273     0.099   0.000   0.000   0.112
 H32  C3 #3      C4 #6      H41       5  20  20   5     0     153.843     0.170   0.000   0.000   0.424
 H32  C3 #3      C4 #6      H42       5  20  20   5     0      27.109     0.244   0.000   0.000   0.424
 C4   N1 #1      S2 #2      O8       20  43  18  32     0     -84.662     0.127   0.000   0.000   0.350
 C4   N1 #1      S2 #2      O9       20  43  18  32     0     130.531     0.324   0.000   0.000   0.350
 C4   N1 #1      C5 #9      O6       20  43   3   7     0     133.144     2.396   0.000   4.500   0.000
 C4   N1 #1      C5 #9      N7       20  43   3  10     0     -50.527     2.681   0.000   4.500   0.000
 C4   C3 #3      S2 #2      O8       20  20  18  32     0      87.850     0.050   0.000   0.000   0.112
 C4   C3 #3      S2 #2      O9       20  20  18  32     0    -129.477     0.105   0.000   0.000   0.112
 H41  C4 #6      N1 #1      C5        5  20  43   3     0     -40.755     0.069   0.000   0.000   0.297
 H42  C4 #6      N1 #1      C5        5  20  43   3     0      84.072     0.103   0.000   0.000   0.297
 C5   N1 #1      S2 #2      O8        3  43  18  32     0      45.773     0.685   0.653   0.254   0.000
 C5   N1 #1      S2 #2      O9        3  43  18  32     0     -99.034     0.523   0.653   0.254   0.000
 O6   C5 #9      N7 #11     H71       7   3  10  28     0     154.103     0.842   1.435   4.975  -0.454
 O6   C5 #9      N7 #11     H72       7   3  10  28     0       9.865     1.146   1.435   4.975  -0.454

   TOTAL TORSION STRAIN ENERGY =    12.7846


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -165.011     3.678    12.740    -9.062  -176.502     7.813

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H31 #4     N1 #1       3.106    0.017    0.162   -0.145    0.000  3.563  0.030 
 H32 #5     N1 #1       2.719    0.366    0.708   -0.342    0.000  3.563  0.030 
 H41 #7     S2 #2       2.817    0.553    1.127   -0.574    0.000  3.643  0.054 
 H41 #7     H31 #4      2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H41 #7     H32 #5      3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H42 #8     S2 #2       3.246   -0.002    0.228   -0.230    0.000  3.643  0.054 
 H42 #8     H31 #4      2.918   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H42 #8     H32 #5      2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 C5 #9      C3 #3       3.501    0.010    0.313   -0.303    6.015  3.961  0.068 
 C5 #9      H41 #7      2.740    0.396    0.737   -0.341    0.000  3.633  0.027 
 C5 #9      H42 #8      3.019    0.078    0.261   -0.183    0.000  3.633  0.027 
 O6 #10     S2 #2       3.054    0.664    1.711   -1.048  -61.243  3.784  0.130 
 O6 #10     C3 #3       4.295   -0.043    0.011   -0.054   -4.313  3.747  0.067 
 O6 #10     C4 #6       3.533   -0.056    0.140   -0.195  -12.164  3.747  0.067 
 N7 #11     S2 #2       3.889   -0.138    0.166   -0.304  -67.736  3.945  0.138 
 N7 #11     C3 #3       4.250   -0.057    0.024   -0.081   -6.116  3.914  0.070 
 N7 #11     C4 #6       2.912    1.208    2.156   -0.947  -20.651  3.914  0.070 
 N7 #11     H41 #7      3.052    0.036    0.199   -0.163    0.000  3.563  0.030 
 N7 #11     H42 #8      2.985    0.069    0.257   -0.188    0.000  3.563  0.030 
 H71 #12    N1 #1       2.465   -0.015    0.034   -0.049  -24.959  2.602  0.017 
 H71 #12    C4 #6       2.794    0.047    0.233   -0.186   13.265  3.276  0.033 
 H71 #12    H42 #8      2.506   -0.004    0.081   -0.086    0.000  2.792  0.021 
 H72 #13    O6 #10      2.409   -0.019    0.023   -0.042  -21.358  2.443  0.019 
 O8 #14     H31 #4      2.803    0.093    0.321   -0.227    0.000  3.368  0.034 
 O8 #14     H32 #5      3.550   -0.031    0.017   -0.049    0.000  3.368  0.034 
 O8 #14     C4 #6       2.981    0.553    1.213   -0.660  -16.395  3.795  0.069 
 O8 #14     H41 #7      2.969    0.008    0.164   -0.157    0.000  3.368  0.034 
 O8 #14     C5 #9       3.144    0.241    0.727   -0.486  -43.906  3.823  0.068 
 O8 #14     O6 #10      3.141    0.015    0.357   -0.342   38.553  3.559  0.076 
 O8 #14     N7 #11      4.363   -0.044    0.011   -0.055   39.128  3.767  0.072 
 O9 #15     H31 #4      3.374   -0.034    0.034   -0.068    0.000  3.368  0.034 
 O9 #15     H32 #5      2.747    0.143    0.402   -0.259    0.000  3.368  0.034 
 O9 #15     C4 #6       3.429   -0.023    0.245   -0.268  -14.287  3.795  0.069 
 O9 #15     C5 #9       3.520   -0.042    0.192   -0.234  -39.283  3.823  0.068 
 O9 #15     O6 #10      3.707   -0.071    0.045   -0.116   32.746  3.559  0.076 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOTNIJ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    N1 #2        10    C1 #3         3    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    H1 #8         5
 H3 #9         5    H4 #10        5    H5 #11        5    C1C #12       3
 C3C #13      37    C4C #14      37    S1C #15      16    H1C #16       5
 H3C #17       5    H4C #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    N1 #2       NC=S   C1 #3       C=SN   C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     H1 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HC     C1C #12     C=SN
 C3C #13     CB     C4C #14     CB     S1C #15     S=C    H1C #16     HC  
 H3C #17     HC     H4C #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    N1 #2     -0.237    C1 #3      0.380    C2 #4      0.117
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    H1 #8      0.060
 H3 #9      0.150    H4 #10     0.150    H5 #11     0.150    C1C #12    0.380
 C3C #13   -0.150    C4C #14   -0.150    S1C #15   -0.380    H1C #16    0.060
 H3C #17    0.150    H4C #18    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    C1C #12    0.000
 C3C #13    0.000    C4C #14    0.000    S1C #15    0.000    H1C #16    0.000
 H3C #17    0.000    H4C #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     40.54214
 
 Bond Stretching          2.78604
 Angle Bending            3.89547
 Out-of-Plane Bending     0.06991
 Stretch-Bend             0.93356
 Bond Torsion
     Rotatable Bonds     16.06512
     Ring Bonds           0.03407
     Total Torsion       16.09919
 Nonbonded
     vdW Repulsion       52.47972
     vdW Attraction     -25.02086
     Net vdW             27.45887
 Electrostatic          -10.70089
 
     RMS gradient =  1.45E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         16    3     0      1.675    1.665    0.010     0.035     4.735
 N1 #2      C1 #3         10    3     0      1.401    1.369    0.032     0.405     5.829
 N1 #2      C2 #4         10   37     0      1.435    1.395    0.040     0.575     5.482
 N1 #2      C1C #12       10    3     0      1.401    1.369    0.032     0.406     5.829
 C1 #3      H1 #8          3    5     0      1.104    1.101    0.003     0.003     4.650
 C2 #4      C3 #5         37   37     0      1.403    1.374    0.029     0.308     5.573
 C2 #4      C3C #13       37   37     0      1.403    1.374    0.029     0.308     5.573
 C3 #5      C4 #6         37   37     0      1.397    1.374    0.023     0.208     5.573
 C3 #5      H3 #9         37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #6      C5 #7         37   37     0      1.393    1.374    0.019     0.137     5.573
 C4 #6      H4 #10        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #7      H5 #11        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #7      C4C #14       37   37     0      1.393    1.374    0.019     0.137     5.573
 C1C #12    S1C #15        3   16     0      1.675    1.665    0.010     0.035     4.735
 C1C #12    H1C #16        3    5     0      1.104    1.101    0.003     0.003     4.650
 C3C #13    C4C #14       37   37     0      1.397    1.374    0.023     0.208     5.573
 C3C #13    H3C #17       37    5     0      1.087    1.084    0.003     0.004     5.306
 C4C #14    H4C #18       37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     2.7860


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C2     3   10   37    0     121.174    118.596      2.578      0.146      1.023
 C1   N1 #2      C1C    3   10    3    0     117.649    120.274     -2.625      0.109      0.709
 C2   N1 #2      C1C   37   10    3    0     121.177    118.596      2.581      0.147      1.023
 S1   C1 #3      N1    16    3   10    0     130.162    123.150      7.012      1.030      1.005
 S1   C1 #3      H1    16    3    5    0     118.154    124.405     -6.251      0.467      0.522
 N1   C1 #3      H1    10    3    5    0     111.644    111.761     -0.117      0.000      0.874
 N1   C2 #4      C3    10   37   37    0     120.648    117.918      2.730      0.164      1.025
 N1   C2 #4      C3C   10   37   37    0     120.648    117.918      2.730      0.164      1.025
 C3   C2 #4      C3C   37   37   37    0     118.704    119.977     -1.273      0.024      0.669
 C2   C3 #5      C4    37   37   37    0     120.607    119.977      0.630      0.006      0.669
 C2   C3 #5      H3    37   37    5    0     120.886    120.571      0.315      0.001      0.563
 C4   C3 #5      H3    37   37    5    0     118.491    120.571     -2.080      0.054      0.563
 C3   C4 #6      C5    37   37   37    0     120.092    119.977      0.115      0.000      0.669
 C3   C4 #6      H4    37   37    5    0     119.912    120.571     -0.659      0.005      0.563
 C5   C4 #6      H4    37   37    5    0     119.996    120.571     -0.575      0.004      0.563
 C4   C5 #7      H5    37   37    5    0     120.050    120.571     -0.521      0.003      0.563
 C4   C5 #7      C4C   37   37   37    0     119.900    119.977     -0.077      0.000      0.669
 H5   C5 #7      C4C    5   37   37    0     120.049    120.571     -0.522      0.003      0.563
 N1   C1C #12    S1C   10    3   16    0     130.157    123.150      7.007      1.029      1.005
 N1   C1C #12    H1C   10    3    5    0     111.646    111.761     -0.115      0.000      0.874
 S1C  C1C #12    H1C   16    3    5    0     118.158    124.405     -6.247      0.466      0.522
 C2   C3C #13    C4C   37   37   37    0     120.607    119.977      0.630      0.006      0.669
 C2   C3C #13    H3C   37   37    5    0     120.885    120.571      0.314      0.001      0.563
 C4C  C3C #13    H3C   37   37    5    0     118.492    120.571     -2.079      0.054      0.563
 C5   C4C #14    C3C   37   37   37    0     120.091    119.977      0.114      0.000      0.669
 C5   C4C #14    H4C   37   37    5    0     119.997    120.571     -0.574      0.004      0.563
 C3C  C4C #14    H4C   37   37    5    0     119.912    120.571     -0.659      0.005      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.8955


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C2     3   10   37    0     121.174      2.578      0.032      0.062      0.300
 C2   N1 #2      C1    37   10    3    0     121.174      2.578      0.040      0.077      0.300
 C1   N1 #2      C1C    3   10    3    0     117.649     -2.625      0.032      0.046     -0.219
 C1C  N1 #2      C1     3   10    3    0     117.649     -2.625      0.032      0.046     -0.219
 C2   N1 #2      C1C   37   10    3    0     121.177      2.581      0.040      0.077      0.300
 C1C  N1 #2      C2     3   10   37    0     121.177      2.581      0.032      0.062      0.300
 S1   C1 #3      N1    16    3   10    0     130.162      7.012      0.010      0.090      0.500
 N1   C1 #3      S1    10    3   16    0     130.162      7.012      0.032      0.170      0.300
 S1   C1 #3      H1    16    3    5    0     118.154     -6.251      0.010     -0.056      0.350
 H1   C1 #3      S1     5    3   16    0     118.154     -6.251      0.003     -0.002      0.050
 N1   C1 #3      H1    10    3    5    0     111.644     -0.117      0.032     -0.006      0.619
 H1   C1 #3      N1     5    3   10    0     111.644     -0.117      0.003      0.000      0.169
 N1   C2 #4      C3    10   37   37    0     120.648      2.730      0.040      0.082      0.300
 C3   C2 #4      N1    37   37   10    0     120.648      2.730      0.029      0.059      0.300
 N1   C2 #4      C3C   10   37   37    0     120.648      2.730      0.040      0.082      0.300
 C3C  C2 #4      N1    37   37   10    0     120.648      2.730      0.029      0.059      0.300
 C3   C2 #4      C3C   37   37   37    0     118.704     -1.273      0.029      0.037     -0.411
 C3C  C2 #4      C3    37   37   37    0     118.704     -1.273      0.029      0.037     -0.411
 C2   C3 #5      C4    37   37   37    0     120.607      0.630      0.029     -0.019     -0.411
 C4   C3 #5      C2    37   37   37    0     120.607      0.630      0.023     -0.015     -0.411
 C2   C3 #5      H3    37   37    5    0     120.886      0.315      0.029      0.006      0.250
 H3   C3 #5      C2     5   37   37    0     120.886      0.315      0.003      0.001      0.279
 C4   C3 #5      H3    37   37    5    0     118.491     -2.080      0.023     -0.030      0.250
 H3   C3 #5      C4     5   37   37    0     118.491     -2.080      0.003     -0.004      0.279
 C3   C4 #6      C5    37   37   37    0     120.092      0.115      0.023     -0.003     -0.411
 C5   C4 #6      C3    37   37   37    0     120.092      0.115      0.019     -0.002     -0.411
 C3   C4 #6      H4    37   37    5    0     119.912     -0.659      0.023     -0.010      0.250
 H4   C4 #6      C3     5   37   37    0     119.912     -0.659      0.003     -0.001      0.279
 C5   C4 #6      H4    37   37    5    0     119.996     -0.575      0.019     -0.007      0.250
 H4   C4 #6      C5     5   37   37    0     119.996     -0.575      0.003     -0.001      0.279
 C4   C5 #7      H5    37   37    5    0     120.050     -0.521      0.019     -0.006      0.250
 H5   C5 #7      C4     5   37   37    0     120.050     -0.521      0.003     -0.001      0.279
 C4   C5 #7      C4C   37   37   37    0     119.900     -0.077      0.019      0.001     -0.411
 C4C  C5 #7      C4    37   37   37    0     119.900     -0.077      0.019      0.001     -0.411
 H5   C5 #7      C4C    5   37   37    0     120.049     -0.522      0.003     -0.001      0.279
 C4C  C5 #7      H5    37   37    5    0     120.049     -0.522      0.019     -0.006      0.250
 N1   C1C #12    S1C   10    3   16    0     130.157      7.007      0.032      0.170      0.300
 S1C  C1C #12    N1    16    3   10    0     130.157      7.007      0.010      0.090      0.500
 N1   C1C #12    H1C   10    3    5    0     111.646     -0.115      0.032     -0.006      0.619
 H1C  C1C #12    N1     5    3   10    0     111.646     -0.115      0.003      0.000      0.169
 S1C  C1C #12    H1C   16    3    5    0     118.158     -6.247      0.010     -0.056      0.350
 H1C  C1C #12    S1C    5    3   16    0     118.158     -6.247      0.003     -0.002      0.050
 C2   C3C #13    C4C   37   37   37    0     120.607      0.630      0.029     -0.019     -0.411
 C4C  C3C #13    C2    37   37   37    0     120.607      0.630      0.023     -0.015     -0.411
 C2   C3C #13    H3C   37   37    5    0     120.885      0.314      0.029      0.006      0.250
 H3C  C3C #13    C2     5   37   37    0     120.885      0.314      0.003      0.001      0.279
 C4C  C3C #13    H3C   37   37    5    0     118.492     -2.079      0.023     -0.030      0.250
 H3C  C3C #13    C4C    5   37   37    0     118.492     -2.079      0.003     -0.005      0.279
 C5   C4C #14    C3C   37   37   37    0     120.091      0.114      0.019     -0.002     -0.411
 C3C  C4C #14    C5    37   37   37    0     120.091      0.114      0.023     -0.003     -0.411
 C5   C4C #14    H4C   37   37    5    0     119.997     -0.574      0.019     -0.007      0.250
 H4C  C4C #14    C5     5   37   37    0     119.997     -0.574      0.003     -0.001      0.279
 C3C  C4C #14    H4C   37   37    5    0     119.912     -0.659      0.023     -0.010      0.250
 H4C  C4C #14    C3C    5   37   37    0     119.912     -0.659      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9336


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C1C #12        3 10 37  3         0.000       0.000     -0.020
 C1   N1   C1C  C2 #4          3 10  3 37         0.000       0.000     -0.020
 C2   N1   C1C  C1 #3         37 10  3  3         0.000       0.000     -0.020
 S1   C1   N1   H1 #8         16  3 10  5         2.197       0.014      0.130
 S1   C1   H1   N1 #2         16  3  5 10        -1.904       0.010      0.130
 N1   C1   H1   S1 #1         10  3  5 16         1.806       0.009      0.130
 N1   C2   C3   C3C #13       10 37 37 37         0.000       0.000      0.035
 N1   C2   C3C  C3 #5         10 37 37 37         0.000       0.000      0.035
 C3   C2   C3C  N1 #2         37 37 37 10         0.000       0.000      0.035
 C2   C3   C4   H3 #9         37 37 37  5         1.276       0.001      0.015
 C2   C3   H3   C4 #6         37 37  5 37        -1.280       0.001      0.015
 C4   C3   H3   C2 #4         37 37  5 37         1.250       0.001      0.015
 C3   C4   C5   H4 #10        37 37 37  5         0.156       0.000      0.015
 C3   C4   H4   C5 #7         37 37  5 37        -0.156       0.000      0.015
 C5   C4   H4   C3 #5         37 37  5 37         0.156       0.000      0.015
 C4   C5   H5   C4C #14       37 37  5 37         0.000       0.000      0.015
 C4   C5   C4C  H5 #11        37 37 37  5         0.000       0.000      0.015
 H5   C5   C4C  C4 #6          5 37 37 37         0.000       0.000      0.015
 N1   C1C  S1C  H1C #16       10  3 16  5        -2.194       0.014      0.130
 N1   C1C  H1C  S1C #15       10  3  5 16         1.804       0.009      0.130
 S1C  C1C  H1C  N1 #2         16  3  5 10        -1.902       0.010      0.130
 C2   C3C  C4C  H3C #17       37 37 37  5         1.277       0.001      0.015
 C2   C3C  H3C  C4C #14       37 37  5 37        -1.281       0.001      0.015
 C4C  C3C  H3C  C2 #4         37 37  5 37         1.251       0.001      0.015
 C5   C4C  C3C  H4C #18       37 37 37  5        -0.157       0.000      0.015
 C5   C4C  H4C  C3C #13       37 37  5 37         0.157       0.000      0.015
 C3C  C4C  H4C  C5 #7         37 37  5 37        -0.157       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0699


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #3      N1 #2      C2       16   3  10  37     0      11.315     0.231   0.000   6.000   0.000
 S1   C1 #3      N1 #2      C1C      16   3  10   3     0    -168.686     0.231   0.000   6.000   0.000
 N1   C2 #4      C3 #5      C4       10  37  37  37     0     179.982     0.000   0.000   7.000   0.000
 N1   C2 #4      C3 #5      H3       10  37  37   5     0       1.470     0.005   0.000   7.000   0.000
 N1   C2 #4      C3C #13    C4C      10  37  37  37     0     179.983     0.000   0.000   7.000   0.000
 N1   C2 #4      C3C #13    H3C      10  37  37   5     0       1.471     0.005   0.000   7.000   0.000
 C1   N1 #2      C2 #4      C3        3  10  37  37     0      53.952     3.922   0.000   6.000   0.000
 C1   N1 #2      C2 #4      C3C       3  10  37  37     0    -126.048     3.922   0.000   6.000   0.000
 C1   N1 #2      C1C #12    S1C       3  10   3  16     0    -168.687     0.231   0.000   6.000   0.000
 C1   N1 #2      C1C #12    H1C       3  10   3   5     0       8.952    -0.419  -0.751   5.348   0.209
 C2   N1 #2      C1 #3      H1       37  10   3   5     0    -171.049     0.145   0.000   6.000   0.000
 C2   N1 #2      C1C #12    S1C      37  10   3  16     0      11.313     0.231   0.000   6.000   0.000
 C2   N1 #2      C1C #12    H1C      37  10   3   5     0    -171.048     0.145   0.000   6.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0       0.035     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H4       37  37  37   5     0    -179.785     0.000   0.000   7.000   0.000
 C2   C3C #13    C4C #14    C5       37  37  37  37     0       0.036     0.000   0.000   7.000   0.000
 C2   C3C #13    C4C #14    H4C      37  37  37   5     0    -179.783     0.000   0.000   7.000   0.000
 C3   C2 #4      N1 #2      C1C      37  37  10   3     0    -126.047     3.922   0.000   6.000   0.000
 C3   C2 #4      C3C #13    C4C      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 C3   C2 #4      C3C #13    H3C      37  37  37   5     0    -178.529     0.005   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H5       37  37  37   5     0     179.982     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C4C      37  37  37  37     0      -0.017     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      C3C      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 C4   C5 #7      C4C #14    C3C      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 C4   C5 #7      C4C #14    H4C      37  37  37   5     0     179.801     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H3       37  37  37   5     0     178.583     0.004   0.000   7.000   0.000
 C5   C4C #14    C3C #13    H3C      37  37  37   5     0     178.582     0.004   0.000   7.000   0.000
 H1   C1 #3      N1 #2      C1C       5   3  10   3     0       8.951    -0.419  -0.751   5.348   0.209
 H3   C3 #5      C2 #4      C3C       5  37  37  37     0    -178.530     0.005   0.000   7.000   0.000
 H3   C3 #5      C4 #6      H4        5  37  37   5     0      -1.237     0.003   0.000   7.000   0.000
 H4   C4 #6      C5 #7      H5        5  37  37   5     0      -0.198     0.000   0.000   7.000   0.000
 H4   C4 #6      C5 #7      C4C       5  37  37  37     0     179.803     0.000   0.000   7.000   0.000
 H5   C5 #7      C4C #14    C3C       5  37  37  37     0     179.983     0.000   0.000   7.000   0.000
 H5   C5 #7      C4C #14    H4C       5  37  37   5     0      -0.198     0.000   0.000   7.000   0.000
 C1C  N1 #2      C2 #4      C3C       3  10  37  37     0      53.953     3.922   0.000   6.000   0.000
 H3C  C3C #13    C4C #14    H4C       5  37  37   5     0      -1.237     0.003   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    16.0992


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    32.823    27.459    52.480   -25.021   -10.701    16.065

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      S1 #1       3.234    3.023    5.062   -2.039   -3.372  4.459  0.128 
 C3 #5      S1 #1       3.366    1.825    3.404   -1.579    5.541  4.459  0.128 
 C3 #5      C1 #3       3.075    1.026    1.881   -0.855   -4.543  4.095  0.067 
 C4 #6      S1 #1       4.459   -0.128    0.128   -0.256    4.198  4.459  0.128 
 C4 #6      N1 #2       3.746   -0.044    0.184   -0.228    2.332  4.055  0.068 
 C4 #6      C1 #3       4.409   -0.057    0.026   -0.082   -4.245  4.095  0.067 
 C5 #7      S1 #1       5.253   -0.072    0.015   -0.087    3.569  4.459  0.128 
 C5 #7      N1 #2       4.244   -0.063    0.038   -0.101    2.749  4.055  0.068 
 C5 #7      C2 #4       2.810    3.760    5.550   -1.790   -1.528  4.193  0.068 
 H1 #8      C2 #4       3.399   -0.004    0.096   -0.100    0.507  3.793  0.025 
 H1 #8      C3 #5       4.048   -0.021    0.011   -0.032   -0.729  3.793  0.025 
 H3 #9      S1 #1       3.124    0.581    1.066   -0.485   -5.964  4.159  0.038 
 H3 #9      N1 #2       2.709    0.386    0.737   -0.351   -3.209  3.563  0.030 
 H3 #9      C1 #3       2.943    0.130    0.346   -0.215    6.323  3.633  0.027 
 H3 #9      C5 #7       3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H4 #10     C2 #4       3.415   -0.006    0.091   -0.097    1.262  3.793  0.025 
 H4 #10     H3 #9       2.458    0.066    0.214   -0.147    2.234  2.970  0.022 
 H5 #11     C2 #4       3.897   -0.024    0.017   -0.041    1.477  3.793  0.025 
 H5 #11     C3 #5       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #11     H4 #10      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 C1C #12    S1 #1       4.013   -0.063    0.367   -0.429   -8.852  4.387  0.120 
 C1C #12    C3 #5       3.586    0.028    0.345   -0.318   -3.904  4.095  0.067 
 C1C #12    H1 #8       2.474    1.295    1.949   -0.654    2.250  3.633  0.027 
 C1C #12    H3 #9       3.830   -0.025    0.014   -0.039    4.878  3.633  0.027 
 C3C #13    S1 #1       4.269   -0.118    0.222   -0.339    4.382  4.459  0.128 
 C3C #13    C1 #3       3.586    0.028    0.345   -0.318   -3.904  4.095  0.067 
 C3C #13    C4 #6       2.788    4.059    5.941   -1.882    1.975  4.193  0.068 
 C3C #13    H3 #9       3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 C3C #13    H4 #10      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 C3C #13    H5 #11      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 C3C #13    C1C #12     3.075    1.025    1.881   -0.855   -4.543  4.095  0.067 
 C4C #14    S1 #1       5.174   -0.078    0.018   -0.096    3.623  4.459  0.128 
 C4C #14    N1 #2       3.746   -0.044    0.184   -0.228    2.332  4.055  0.068 
 C4C #14    C3 #5       2.788    4.059    5.941   -1.882    1.975  4.193  0.068 
 C4C #14    H3 #9       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 C4C #14    H4 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 C4C #14    C1C #12     4.409   -0.057    0.026   -0.082   -4.245  4.095  0.067 
 S1C #15    S1 #1       5.569   -0.141    0.026   -0.167    8.534  4.666  0.268 
 S1C #15    C1 #3       4.013   -0.063    0.367   -0.429   -8.852  4.387  0.120 
 S1C #15    C2 #4       3.234    3.023    5.062   -2.039   -3.372  4.459  0.128 
 S1C #15    C3 #5       4.269   -0.118    0.222   -0.339    4.382  4.459  0.128 
 S1C #15    C4 #6       5.174   -0.078    0.018   -0.096    3.623  4.459  0.128 
 S1C #15    C5 #7       5.253   -0.072    0.015   -0.087    3.569  4.459  0.128 
 S1C #15    H1 #8       4.117   -0.038    0.043   -0.081   -1.817  4.159  0.038 
 S1C #15    C3C #13     3.366    1.825    3.404   -1.579    5.541  4.459  0.128 
 S1C #15    C4C #14     4.459   -0.128    0.128   -0.256    4.198  4.459  0.128 
 H1C #16    S1 #1       4.117   -0.038    0.043   -0.081   -1.817  4.159  0.038 
 H1C #16    C1 #3       2.474    1.295    1.949   -0.654    2.250  3.633  0.027 
 H1C #16    C2 #4       3.399   -0.004    0.096   -0.100    0.507  3.793  0.025 
 H1C #16    H1 #8       2.070    0.801    1.245   -0.444    0.564  2.970  0.022 
 H1C #16    C3C #13     4.049   -0.021    0.011   -0.032   -0.729  3.793  0.025 
 H3C #17    N1 #2       2.709    0.386    0.737   -0.351   -3.209  3.563  0.030 
 H3C #17    C1 #3       3.830   -0.025    0.014   -0.039    4.878  3.633  0.027 
 H3C #17    C3 #5       3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H3C #17    C4 #6       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H3C #17    C5 #7       3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H3C #17    C1C #12     2.943    0.130    0.345   -0.215    6.323  3.633  0.027 
 H3C #17    S1C #15     3.124    0.581    1.066   -0.485   -5.964  4.159  0.038 
 H4C #18    C2 #4       3.415   -0.006    0.091   -0.097    1.261  3.793  0.025 
 H4C #18    C3 #5       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4C #18    C4 #6       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4C #18    H5 #11      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4C #18    H3C #17     2.458    0.066    0.214   -0.147    2.234  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOTVEN

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    N2 #2        43    C3 #3         3    C4 #4         1
 C5 #5         3    N6 #6         9    O11 #7       32    O12 #8       32
 O7 #9         7    N8 #10       40    H1 #11       28    H3 #12        5
 H4 #13       28    H5 #14       28    H2 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   N2 #2       NSO2   C3 #3       C=ON   C4 #4       CR  
 C5 #5       C=N    N6 #6       N=C    O11 #7      O2S    O12 #8      O2S 
 O7 #9       O=CN   N8 #10      NC=N   H1 #11      HNCN   H3 #12      HC  
 H4 #13      HNSO   H5 #14      HNCN   H2 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.626    N2 #2     -0.794    C3 #3      0.745    C4 #4      0.122
 C5 #5      0.439    N6 #6     -0.638    O11 #7    -0.650    O12 #8    -0.650
 O7 #9     -0.570    N8 #10    -0.850    H1 #11     0.400    H3 #12     0.000
 H4 #13     0.420    H5 #14     0.400    H2 #15     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N6 #6      0.000    O11 #7     0.000    O12 #8     0.000
 O7 #9      0.000    N8 #10     0.000    H1 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H2 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -218.60040
 
 Bond Stretching          1.78704
 Angle Bending            5.15367
 Out-of-Plane Bending    -0.41646
 Stretch-Bend             0.47231
 Bond Torsion
     Rotatable Bonds      2.87766
     Ring Bonds           7.95054
     Total Torsion       10.82820
 Nonbonded
     vdW Repulsion       16.55734
     vdW Attraction     -10.15294
     Net vdW              6.40440
 Electrostatic         -242.82956
 
     RMS gradient =  2.97E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N2 #2         18   43     0      1.648    1.710   -0.062     1.030     3.301
 S1 #1      N6 #6         18    9     0      1.615    1.626   -0.011     0.042     4.465
 S1 #1      O11 #7        18   32     0      1.446    1.450   -0.004     0.014    10.748
 S1 #1      O12 #8        18   32     0      1.445    1.450   -0.005     0.022    10.748
 N2 #2      C3 #3         43    3     0      1.388    1.420   -0.032     0.376     4.928
 N2 #2      H4 #13        43   28     0      1.013    1.028   -0.015     0.102     6.265
 C3 #3      C4 #4          3    1     0      1.502    1.492    0.010     0.028     4.190
 C3 #3      O7 #9          3    7     0      1.223    1.222    0.001     0.001    12.950
 C4 #4      C5 #5          1    3     0      1.514    1.492    0.022     0.137     4.190
 C4 #4      H3 #12         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H2 #15         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #5      N6 #6          3    9     0      1.295    1.290    0.005     0.022    10.077
 C5 #5      N8 #10         3   40     0      1.371    1.370    0.001     0.001     6.110
 N8 #10     H1 #11        40   28     0      1.017    1.018   -0.001     0.001     6.576
 N8 #10     H5 #14        40   28     0      1.014    1.018   -0.004     0.008     6.576

      TOTAL BOND STRAIN ENERGY =     1.7870


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      N6    43   18    9    0     105.640    109.227     -3.587      0.382      1.323
 N2   S1 #1      O11   43   18   32    0     105.745    108.548     -2.803      0.275      1.569
 N2   S1 #1      O12   43   18   32    0     105.586    108.548     -2.962      0.308      1.569
 N6   S1 #1      O11    9   18   32    0     108.734    109.945     -1.211      0.051      1.583
 N6   S1 #1      O12    9   18   32    0     109.382    109.945     -0.563      0.011      1.583
 O11  S1 #1      O12   32   18   32    0     120.681    120.924     -0.243      0.002      1.569
 S1   N2 #2      C3    18   43    3    0     120.911    121.488     -0.577      0.007      1.011
 S1   N2 #2      H4    18   43   28    0     117.065    116.881      0.184      0.000      0.628
 C3   N2 #2      H4     3   43   28    0     120.913    117.464      3.449      0.159      0.626
 N2   C3 #3      C4    43    3    1    0     116.484    113.731      2.753      0.170      1.046
 N2   C3 #3      O7    43    3    7    0     120.429    124.549     -4.120      0.445      1.163
 C4   C3 #3      O7     1    3    7    0     123.029    124.410     -1.381      0.040      0.938
 C3   C4 #4      C5     3    1    3    0     113.521    111.746      1.775      0.066      0.974
 C3   C4 #4      H3     3    1    5    0     108.446    108.385      0.061      0.000      0.650
 C3   C4 #4      H2     3    1    5    0     108.576    108.385      0.191      0.001      0.650
 C5   C4 #4      H3     3    1    5    0     109.483    108.385      1.098      0.017      0.650
 C5   C4 #4      H2     3    1    5    0     108.397    108.385      0.012      0.000      0.650
 H3   C4 #4      H2     5    1    5    0     108.296    108.836     -0.540      0.003      0.516
 C4   C5 #5      N6     1    3    9    0     123.644    119.788      3.856      0.310      0.978
 C4   C5 #5      N8     1    3   40    0     117.896    118.457     -0.561      0.007      0.979
 N6   C5 #5      N8     9    3   40    0     118.440    128.078     -9.638      1.834      0.844
 S1   N6 #6      C5    18    9    3    0     118.455    114.743      3.712      0.355      1.205
 C5   N8 #10     H1     3   40   28    0     114.967    114.808      0.159      0.000      0.700
 C5   N8 #10     H5     3   40   28    0     119.882    114.808      5.074      0.381      0.700
 H1   N8 #10     H5    28   40   28    0     114.413    109.160      5.253      0.326      0.560

     TOTAL ANGLE STRAIN ENERGY =     5.1537


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      N6    43   18    9    0     105.640     -3.587     -0.062      0.167      0.300
 N6   S1 #1      N2     9   18   43    0     105.640     -3.587     -0.011      0.031      0.300
 N2   S1 #1      O11   43   18   32    0     105.745     -2.803     -0.062      0.122      0.281
 O11  S1 #1      N2    32   18   43    0     105.745     -2.803     -0.004      0.012      0.384
 N2   S1 #1      O12   43   18   32    0     105.586     -2.962     -0.062      0.129      0.281
 O12  S1 #1      N2    32   18   43    0     105.586     -2.962     -0.005      0.015      0.384
 N6   S1 #1      O11    9   18   32    0     108.734     -1.211     -0.011      0.010      0.300
 O11  S1 #1      N6    32   18    9    0     108.734     -1.211     -0.004      0.004      0.300
 N6   S1 #1      O12    9   18   32    0     109.382     -0.563     -0.011      0.005      0.300
 O12  S1 #1      N6    32   18    9    0     109.382     -0.563     -0.005      0.002      0.300
 O11  S1 #1      O12   32   18   32    0     120.681     -0.243     -0.004      0.001      0.404
 O12  S1 #1      O11   32   18   32    0     120.681     -0.243     -0.005      0.001      0.404
 S1   N2 #2      C3    18   43    3    0     120.911     -0.577     -0.062      0.045      0.500
 C3   N2 #2      S1     3   43   18    0     120.911     -0.577     -0.032      0.014      0.300
 S1   N2 #2      H4    18   43   28    0     117.065      0.184     -0.062     -0.010      0.350
 H4   N2 #2      S1    28   43   18    0     117.065      0.184     -0.015      0.000      0.050
 C3   N2 #2      H4     3   43   28    0     120.913      3.449     -0.032     -0.082      0.300
 H4   N2 #2      C3    28   43    3    0     120.913      3.449     -0.015     -0.013      0.100
 N2   C3 #3      C4    43    3    1    0     116.484      2.753     -0.032     -0.065      0.300
 C4   C3 #3      N2     1    3   43    0     116.484      2.753      0.010      0.020      0.300
 N2   C3 #3      O7    43    3    7    0     120.429     -4.120     -0.032      0.098      0.300
 O7   C3 #3      N2     7    3   43    0     120.429     -4.120      0.001     -0.003      0.300
 C4   C3 #3      O7     1    3    7    0     123.029     -1.381      0.010     -0.005      0.154
 O7   C3 #3      C4     7    3    1    0     123.029     -1.381      0.001     -0.003      0.856
 C3   C4 #4      C5     3    1    3    0     113.521      1.775      0.010      0.013      0.300
 C5   C4 #4      C3     3    1    3    0     113.521      1.775      0.022      0.029      0.300
 C3   C4 #4      H3     3    1    5    0     108.446      0.061      0.010      0.000      0.157
 H3   C4 #4      C3     5    1    3    0     108.446      0.061      0.002      0.000      0.115
 C3   C4 #4      H2     3    1    5    0     108.576      0.191      0.010      0.001      0.157
 H2   C4 #4      C3     5    1    3    0     108.576      0.191      0.002      0.000      0.115
 C5   C4 #4      H3     3    1    5    0     109.483      1.098      0.022      0.009      0.157
 H3   C4 #4      C5     5    1    3    0     109.483      1.098      0.002      0.001      0.115
 C5   C4 #4      H2     3    1    5    0     108.397      0.012      0.022      0.000      0.157
 H2   C4 #4      C5     5    1    3    0     108.397      0.012      0.002      0.000      0.115
 H3   C4 #4      H2     5    1    5    0     108.296     -0.540      0.002      0.000      0.115
 H2   C4 #4      H3     5    1    5    0     108.296     -0.540      0.002      0.000      0.115
 C4   C5 #5      N6     1    3    9    0     123.644      3.856      0.022      0.063      0.300
 N6   C5 #5      C4     9    3    1    0     123.644      3.856      0.005      0.016      0.300
 C4   C5 #5      N8     1    3   40    0     117.896     -0.561      0.022     -0.009      0.300
 N8   C5 #5      C4    40    3    1    0     117.896     -0.561      0.001     -0.001      0.300
 N6   C5 #5      N8     9    3   40    0     118.440     -9.638      0.005     -0.090      0.680
 N8   C5 #5      N6    40    3    9    0     118.440     -9.638      0.001     -0.009      0.260
 S1   N6 #6      C5    18    9    3    0     118.455      3.712     -0.011     -0.053      0.500
 C5   N6 #6      S1     3    9   18    0     118.455      3.712      0.005      0.015      0.300
 C5   N8 #10     H1     3   40   28    0     114.967      0.159      0.001      0.000      0.228
 H1   N8 #10     C5    28   40    3    0     114.967      0.159     -0.001      0.000      0.104
 C5   N8 #10     H5     3   40   28    0     119.882      5.074      0.001      0.004      0.228
 H5   N8 #10     C5    28   40    3    0     119.882      5.074     -0.004     -0.005      0.104
 H1   N8 #10     H5    28   40   28    0     114.413      5.253     -0.001     -0.002      0.094
 H5   N8 #10     H1    28   40   28    0     114.413      5.253     -0.004     -0.005      0.094

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4723


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N2   C3   H4 #13        18 43  3 28        10.619       0.000      0.000
 S1   N2   H4   C3 #3         18 43 28  3       -10.227       0.000      0.000
 C3   N2   H4   S1 #1          3 43 28 18        10.619       0.000      0.000
 N2   C3   C4   O7 #9         43  3  1  7         2.321       0.015      0.129
 N2   C3   O7   C4 #4         43  3  7  1        -2.410       0.016      0.129
 C4   C3   O7   N2 #2          1  3  7 43         2.478       0.017      0.129
 C4   C5   N6   N8 #10         1  3  9 40         1.448       0.006      0.130
 C4   C5   N8   N6 #6          1  3 40  9        -1.364       0.005      0.130
 N6   C5   N8   C4 #4          9  3 40  1         1.371       0.005      0.130
 C5   N8   H1   H5 #14         3 40 28 28       -31.859      -0.156     -0.007
 C5   N8   H5   H1 #11         3 40 28 28        33.495      -0.172     -0.007
 H1   N8   H5   C5 #5         28 40 28  3       -31.701      -0.154     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4165


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N2 #2      C3 #3      C4       18  43   3   1     0       4.760     1.961   1.712   3.309   0.233
 S1   N2 #2      C3 #3      O7       18  43   3   7     0    -172.548     0.077  -0.880   5.091  -0.129
 S1   N6 #6      C5 #5      C4       18   9   3   1     0       0.141     0.000   0.000  16.000   0.000
 S1   N6 #6      C5 #5      N8       18   9   3  40     0     178.494     0.011   0.000  16.000   0.000
 N2   S1 #1      N6 #6      C5       43  18   9   3     0      34.373     0.000   0.000   0.000   0.000
 N2   C3 #3      C4 #4      C5       43   3   1   3     0      32.728     0.246   0.000   0.400   0.300
 N2   C3 #3      C4 #4      H3       43   3   1   5     0     154.640     0.325   0.000   1.027   0.360
 N2   C3 #3      C4 #4      H2       43   3   1   5     0     -87.895     1.186   0.000   1.027   0.360
 C3   N2 #2      S1 #1      N6        3  43  18   9     0     -37.374     0.109   0.000   0.000   0.350
 C3   N2 #2      S1 #1      O11       3  43  18  32     0      77.806     0.638   0.653   0.254   0.000
 C3   N2 #2      S1 #1      O12       3  43  18  32     0    -153.215     0.087   0.653   0.254   0.000
 C3   C4 #4      C5 #5      N6        3   1   3   9     0     -37.432     0.241   0.000   0.400   0.300
 C3   C4 #4      C5 #5      N8        3   1   3  40     0     144.207     0.332   0.000   0.400   0.300
 C4   C3 #3      N2 #2      H4        1   3  43  28     0     172.357     0.037  -0.414   4.168  -0.875
 C4   C5 #5      N8 #10     H1        1   3  40  28     0    -167.925     0.171   0.000   3.900   0.000
 C4   C5 #5      N8 #10     H5        1   3  40  28     0     -25.425     0.719   0.000   3.900   0.000
 C5   C4 #4      C3 #3      O7        3   1   3   7     0    -150.041     0.299   0.000   0.400   0.400
 C5   N6 #6      S1 #1      O11       3   9  18  32     0     -78.738     0.000   0.000   0.000   0.000
 C5   N6 #6      S1 #1      O12       3   9  18  32     0     147.593     0.000   0.000   0.000   0.000
 N6   S1 #1      N2 #2      H4        9  18  43  28     0     154.569     0.134   0.000   0.000   0.350
 N6   C5 #5      C4 #4      H3        9   3   1   5     0    -158.765     0.136   0.000   0.400   0.300
 N6   C5 #5      C4 #4      H2        9   3   1   5     0      83.293     0.493   0.000   0.400   0.300
 N6   C5 #5      N8 #10     H1        9   3  40  28     0      13.626     1.351   1.496   4.369  -0.417
 N6   C5 #5      N8 #10     H5        9   3  40  28     0     156.127     0.637   1.496   4.369  -0.417
 O11  S1 #1      N2 #2      H4       32  18  43  28     0     -90.251     0.605   0.528   0.342   0.000
 O12  S1 #1      N2 #2      H4       32  18  43  28     0      38.728     0.604   0.528   0.342   0.000
 O7   C3 #3      N2 #2      H4        7   3  43  28     0      -4.951     0.028   0.536   5.276  -0.556
 O7   C3 #3      C4 #4      H3        7   3   1   5     0     -28.129     0.476   0.659  -1.407   0.308
 O7   C3 #3      C4 #4      H2        7   3   1   5     0      89.336    -0.925   0.659  -1.407   0.308
 N8   C5 #5      C4 #4      H3       40   3   1   5     0      22.874     0.265   0.000   0.400   0.300
 N8   C5 #5      C4 #4      H2       40   3   1   5     0     -95.069     0.586   0.000   0.400   0.300

   TOTAL TORSION STRAIN ENERGY =    10.8282


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -233.547     6.404    16.557   -10.153  -242.830     2.878

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      S1 #1       2.908    2.811    4.822   -2.011   16.703  3.968  0.135 
 C5 #5      N2 #2       2.827    1.857    3.043   -1.186  -30.181  3.938  0.070 
 N6 #6      C3 #3       2.952    0.925    1.752   -0.827  -39.449  3.892  0.069 
 O11 #7     C3 #3       3.200    0.162    0.596   -0.434  -37.128  3.823  0.068 
 O11 #7     C4 #4       3.260    0.075    0.446   -0.371   -7.956  3.795  0.069 
 O11 #7     C5 #5       3.136    0.254    0.749   -0.495  -22.308  3.823  0.068 
 O12 #8     C3 #3       3.725   -0.067    0.095   -0.162  -31.962  3.823  0.068 
 O12 #8     C4 #4       4.208   -0.052    0.018   -0.070   -6.184  3.795  0.069 
 O12 #8     C5 #5       3.623   -0.059    0.134   -0.194  -19.348  3.823  0.068 
 O7 #9      S1 #1       3.771   -0.130    0.136   -0.267  -60.417  3.784  0.130 
 O7 #9      C5 #5       3.624   -0.061    0.111   -0.172  -16.964  3.776  0.066 
 O7 #9      N6 #6       4.155   -0.048    0.013   -0.062   28.716  3.655  0.072 
 N8 #10     S1 #1       3.779   -0.128    0.239   -0.367  -89.903  3.945  0.138 
 N8 #10     N2 #2       4.156   -0.063    0.031   -0.094   53.308  3.890  0.072 
 N8 #10     C3 #3       3.696   -0.056    0.155   -0.211  -42.118  3.938  0.070 
 N8 #10     O11 #7      4.361   -0.044    0.011   -0.055   41.591  3.767  0.072 
 H1 #11     C4 #4       3.368   -0.032    0.023   -0.055    3.556  3.276  0.033 
 H1 #11     N6 #6       2.439   -0.016    0.033   -0.048  -25.532  2.561  0.018 
 H3 #12     S1 #1       3.944   -0.045    0.019   -0.064    0.000  3.643  0.054 
 H3 #12     N2 #2       3.323   -0.022    0.071   -0.094    0.000  3.563  0.030 
 H3 #12     N6 #6       3.324   -0.028    0.057   -0.086    0.000  3.489  0.031 
 H3 #12     O7 #9       2.564    0.313    0.670   -0.357    0.000  3.280  0.036 
 H3 #12     N8 #10      2.566    0.765    1.262   -0.497    0.000  3.563  0.030 
 H4 #13     C4 #4       3.395   -0.031    0.021   -0.052    3.704  3.276  0.033 
 H4 #13     O7 #9       2.537   -0.018    0.012   -0.030  -23.052  2.443  0.019 
 H5 #14     C4 #4       2.668    0.142    0.392   -0.251    4.471  3.276  0.033 
 H5 #14     H3 #12      2.321    0.059    0.199   -0.140    0.000  2.792  0.021 
 H2 #15     S1 #1       3.174    0.031    0.297   -0.266    0.000  3.643  0.054 
 H2 #15     N2 #2       2.937    0.100    0.308   -0.209    0.000  3.563  0.030 
 H2 #15     N6 #6       2.937    0.064    0.255   -0.191    0.000  3.489  0.031 
 H2 #15     O11 #7      3.015   -0.005    0.136   -0.142    0.000  3.368  0.034 
 H2 #15     O7 #9       2.905    0.004    0.163   -0.159    0.000  3.280  0.036 
 H2 #15     N8 #10      3.005    0.058    0.238   -0.180    0.000  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOTWOY

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    C1 #3        22    C2 #4        22
 C3 #5        22    C4 #6         3    C1_ #7       37    C2_ #8       37
 C3_ #9       37    C4_ #10      37    C5_ #11      37    C6_ #12      37
 C7_ #13       1    C8_ #14       1    O1 #15        7    O2 #16        6
 O4_ #17       6    H2 #18       24    H31 #19       5    H32 #20       5
 H2_ #21       5    H3_ #22       5    H5_ #23       5    H6_ #24       5
 H71 #25       5    H72 #26       5    H81 #27       5    H82 #28       5
 H83 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     C1 #3       CR3R   C2 #4       CR3R
 C3 #5       CR3R   C4 #6       COO    C1_ #7      CB     C2_ #8      CB  
 C3_ #9      CB     C4_ #10     CB     C5_ #11     CB     C6_ #12     CB  
 C7_ #13     CR     C8_ #14     CR     O1 #15      O=CO   O2 #16      OC=O
 O4_ #17     OC=C   H2 #18      HOCO   H31 #19     HC     H32 #20     HC  
 H2_ #21     HC     H3_ #22     HC     H5_ #23     HC     H6_ #24     HC  
 H71 #25     HC     H72 #26     HC     H81 #27     HC     H82 #28     HC  
 H83 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.227    CL2 #2    -0.227    C1 #3      0.032    C2 #4      0.455
 C3 #5     -0.200    C4 #6      0.720    C1_ #7    -0.032    C2_ #8    -0.150
 C3_ #9    -0.150    C4_ #10    0.083    C5_ #11   -0.150    C6_ #12   -0.150
 C7_ #13    0.280    C8_ #14    0.000    O1 #15    -0.570    O2 #16    -0.650
 O4_ #17   -0.363    H2 #18     0.500    H31 #19    0.100    H32 #20    0.100
 H2_ #21    0.150    H3_ #22    0.150    H5_ #23    0.150    H6_ #24    0.150
 H71 #25    0.000    H72 #26    0.000    H81 #27    0.000    H82 #28    0.000
 H83 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C1_ #7     0.000    C2_ #8     0.000
 C3_ #9     0.000    C4_ #10    0.000    C5_ #11    0.000    C6_ #12    0.000
 C7_ #13    0.000    C8_ #14    0.000    O1 #15     0.000    O2 #16     0.000
 O4_ #17    0.000    H2 #18     0.000    H31 #19    0.000    H32 #20    0.000
 H2_ #21    0.000    H3_ #22    0.000    H5_ #23    0.000    H6_ #24    0.000
 H71 #25    0.000    H72 #26    0.000    H81 #27    0.000    H82 #28    0.000
 H83 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.76358
 
 Bond Stretching          3.52971
 Angle Bending           10.81201
 Out-of-Plane Bending     0.01317
 Stretch-Bend            -1.38171
 Bond Torsion
     Rotatable Bonds      0.54918
     Ring Bonds           4.93133
     Total Torsion        5.48051
 Nonbonded
     vdW Repulsion       56.15918
     vdW Attraction     -32.00844
     Net vdW             24.15074
 Electrostatic          -45.36801
 
     RMS gradient =  4.64E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C2 #4         12   22     0      1.768    1.750    0.018     0.068     3.056
 CL2 #2     C2 #4         12   22     0      1.768    1.750    0.018     0.070     3.056
 C1 #3      C2 #4         22   22     0      1.526    1.499    0.027     0.202     3.969
 C1 #3      C3 #5         22   22     0      1.531    1.499    0.032     0.278     3.969
 C1 #3      C4 #6         22    3     0      1.489    1.465    0.024     0.187     4.593
 C1 #3      C1_ #7        22   37     0      1.531    1.471    0.060     1.034     4.481
 C2 #4      C3 #5         22   22     0      1.498    1.499   -0.001     0.000     3.969
 C3 #5      H31 #19       22    5     0      1.084    1.082    0.002     0.001     5.191
 C3 #5      H32 #20       22    5     0      1.085    1.082    0.003     0.003     5.191
 C4 #6      O1 #15         3    7     0      1.220    1.222   -0.002     0.003    12.950
 C4 #6      O2 #16         3    6     0      1.349    1.355   -0.006     0.018     5.801
 C1_ #7     C2_ #8        37   37     0      1.406    1.374    0.032     0.393     5.573
 C1_ #7     C6_ #12       37   37     0      1.405    1.374    0.031     0.358     5.573
 C2_ #8     C3_ #9        37   37     0      1.401    1.374    0.027     0.280     5.573
 C2_ #8     H2_ #21       37    5     0      1.090    1.084    0.006     0.012     5.306
 C3_ #9     C4_ #10       37   37     0      1.392    1.374    0.018     0.122     5.573
 C3_ #9     H3_ #22       37    5     0      1.085    1.084    0.001     0.000     5.306
 C4_ #10    C5_ #11       37   37     0      1.394    1.374    0.020     0.155     5.573
 C4_ #10    O4_ #17       37    6     0      1.367    1.376   -0.009     0.037     5.614
 C5_ #11    C6_ #12       37   37     0      1.399    1.374    0.025     0.229     5.573
 C5_ #11    H5_ #23       37    5     0      1.088    1.084    0.004     0.005     5.306
 C6_ #12    H6_ #24       37    5     0      1.089    1.084    0.005     0.008     5.306
 C7_ #13    C8_ #14        1    1     0      1.518    1.508    0.010     0.031     4.258
 C7_ #13    O4_ #17        1    6     0      1.427    1.418    0.009     0.026     5.047
 C7_ #13    H71 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7_ #13    H72 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8_ #14    H81 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8_ #14    H82 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8_ #14    H83 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 O2 #16     H2 #18         6   24     0      0.980    0.981   -0.001     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     3.5297


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C3    22   22   22    3      58.671     60.000     -1.329      0.007      0.171
 C2   C1 #3      C4    22   22    3    0     117.315    119.252     -1.937      0.072      0.861
 C2   C1 #3      C1_   22   22   37    0     121.086    120.135      0.951      0.017      0.847
 C3   C1 #3      C4    22   22    3    0     116.857    119.252     -2.395      0.110      0.861
 C3   C1 #3      C1_   22   22   37    0     117.028    120.135     -3.107      0.183      0.847
 C4   C1 #3      C1_    3   22   37    0     114.521    120.464     -5.943      0.687      0.852
 CL1  C2 #4      CL2   12   22   12    0     111.824    114.988     -3.164      0.239      1.067
 CL1  C2 #4      C1    12   22   22    0     121.243    117.971      3.272      0.212      0.925
 CL1  C2 #4      C3    12   22   22    0     116.283    117.971     -1.688      0.058      0.925
 CL2  C2 #4      C1    12   22   22    0     120.737    117.971      2.766      0.152      0.925
 CL2  C2 #4      C3    12   22   22    0     116.472    117.971     -1.499      0.046      0.925
 C1   C2 #4      C3    22   22   22    3      60.827     60.000      0.827      0.003      0.171
 C1   C3 #5      C2    22   22   22    3      60.502     60.000      0.502      0.001      0.171
 C1   C3 #5      H31   22   22    5    0     119.166    117.875      1.291      0.021      0.583
 C1   C3 #5      H32   22   22    5    0     118.036    117.875      0.161      0.000      0.583
 C2   C3 #5      H31   22   22    5    0     118.022    117.875      0.147      0.000      0.583
 C2   C3 #5      H32   22   22    5    0     118.688    117.875      0.813      0.008      0.583
 H31  C3 #5      H32    5   22    5    0     112.995    114.938     -1.943      0.020      0.242
 C1   C4 #6      O1    22    3    7    0     124.209    121.851      2.358      0.131      1.093
 C1   C4 #6      O2    22    3    6    0     113.847    110.826      3.021      0.250      1.276
 O1   C4 #6      O2     7    3    6    0     121.939    124.425     -2.486      0.159      1.155
 C1   C1_ #7     C2_   22   37   37    0     121.468    125.777     -4.309      0.337      0.805
 C1   C1_ #7     C6_   22   37   37    0     121.567    125.777     -4.210      0.322      0.805
 C2_  C1_ #7     C6_   37   37   37    0     116.926    119.977     -3.051      0.139      0.669
 C1_  C2_ #8     C3_   37   37   37    0     121.849    119.977      1.872      0.051      0.669
 C1_  C2_ #8     H2_   37   37    5    0     119.616    120.571     -0.955      0.011      0.563
 C3_  C2_ #8     H2_   37   37    5    0     118.535    120.571     -2.036      0.052      0.563
 C2_  C3_ #9     C4_   37   37   37    0     120.141    119.977      0.164      0.000      0.669
 C2_  C3_ #9     H3_   37   37    5    0     117.935    120.571     -2.636      0.087      0.563
 C4_  C3_ #9     H3_   37   37    5    0     121.923    120.571      1.352      0.022      0.563
 C3_  C4_ #10    C5_   37   37   37    0     118.968    119.977     -1.009      0.015      0.669
 C3_  C4_ #10    O4_   37   37    6    0     126.241    116.495      9.746      1.879      0.968
 C5_  C4_ #10    O4_   37   37    6    0     114.790    116.495     -1.705      0.062      0.968
 C4_  C5_ #11    C6_   37   37   37    0     120.727    119.977      0.750      0.008      0.669
 C4_  C5_ #11    H5_   37   37    5    0     119.630    120.571     -0.941      0.011      0.563
 C6_  C5_ #11    H5_   37   37    5    0     119.642    120.571     -0.929      0.011      0.563
 C1_  C6_ #12    C5_   37   37   37    0     121.373    119.977      1.396      0.028      0.669
 C1_  C6_ #12    H6_   37   37    5    0     120.058    120.571     -0.513      0.003      0.563
 C5_  C6_ #12    H6_   37   37    5    0     118.568    120.571     -2.003      0.050      0.563
 C8_  C7_ #13    O4_    1    1    6    0     107.958    108.133     -0.175      0.001      0.992
 C8_  C7_ #13    H71    1    1    5    0     109.044    110.549     -1.505      0.032      0.636
 C8_  C7_ #13    H72    1    1    5    0     109.038    110.549     -1.511      0.032      0.636
 O4_  C7_ #13    H71    6    1    5    0     110.347    108.577      1.770      0.053      0.781
 O4_  C7_ #13    H72    6    1    5    0     110.280    108.577      1.703      0.049      0.781
 H71  C7_ #13    H72    5    1    5    0     110.124    108.836      1.288      0.019      0.516
 C7_  C8_ #14    H81    1    1    5    0     110.889    110.549      0.340      0.002      0.636
 C7_  C8_ #14    H82    1    1    5    0     110.611    110.549      0.062      0.000      0.636
 C7_  C8_ #14    H83    1    1    5    0     110.614    110.549      0.065      0.000      0.636
 H81  C8_ #14    H82    5    1    5    0     108.847    108.836      0.011      0.000      0.516
 H81  C8_ #14    H83    5    1    5    0     108.847    108.836      0.011      0.000      0.516
 H82  C8_ #14    H83    5    1    5    0     106.922    108.836     -1.914      0.042      0.516
 C4   O2 #16     H2     3    6   24    0     104.159    111.948     -7.789      0.818      0.583
 C4_  O4_ #17    C7_   37    6    1    0     117.075    102.846     14.229      4.297      1.075

     TOTAL ANGLE STRAIN ENERGY =    10.8120


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C4    22   22    3    0     117.315     -1.937      0.027     -0.040      0.300
 C4   C1 #3      C2     3   22   22    0     117.315     -1.937      0.024     -0.036      0.300
 C2   C1 #3      C1_   22   22   37    0     121.086      0.951      0.027      0.020      0.300
 C1_  C1 #3      C2    37   22   22    0     121.086      0.951      0.060      0.043      0.300
 C3   C1 #3      C4    22   22    3    0     116.857     -2.395      0.032     -0.058      0.300
 C4   C1 #3      C3     3   22   22    0     116.857     -2.395      0.024     -0.044      0.300
 C3   C1 #3      C1_   22   22   37    0     117.028     -3.107      0.032     -0.075      0.300
 C1_  C1 #3      C3    37   22   22    0     117.028     -3.107      0.060     -0.141      0.300
 C4   C1 #3      C1_    3   22   37    0     114.521     -5.943      0.024     -0.109      0.300
 C1_  C1 #3      C4    37   22    3    0     114.521     -5.943      0.060     -0.269      0.300
 CL1  C2 #4      CL2   12   22   12    0     111.824     -3.164      0.018     -0.071      0.500
 CL2  C2 #4      CL1   12   22   12    0     111.824     -3.164      0.018     -0.072      0.500
 CL1  C2 #4      C1    12   22   22    0     121.243      3.272      0.018      0.073      0.500
 C1   C2 #4      CL1   22   22   12    0     121.243      3.272      0.027      0.067      0.300
 CL1  C2 #4      C3    12   22   22    0     116.283     -1.688      0.018     -0.038      0.500
 C3   C2 #4      CL1   22   22   12    0     116.283     -1.688     -0.001      0.001      0.300
 CL2  C2 #4      C1    12   22   22    0     120.737      2.766      0.018      0.063      0.500
 C1   C2 #4      CL2   22   22   12    0     120.737      2.766      0.027      0.057      0.300
 CL2  C2 #4      C3    12   22   22    0     116.472     -1.499      0.018     -0.034      0.500
 C3   C2 #4      CL2   22   22   12    0     116.472     -1.499     -0.001      0.001      0.300
 C1   C3 #5      H31   22   22    5    0     119.166      1.291      0.032      0.011      0.108
 H31  C3 #5      C1     5   22   22    0     119.166      1.291      0.002      0.001      0.181
 C1   C3 #5      H32   22   22    5    0     118.036      0.161      0.032      0.001      0.108
 H32  C3 #5      C1     5   22   22    0     118.036      0.161      0.003      0.000      0.181
 C2   C3 #5      H31   22   22    5    0     118.022      0.147     -0.001      0.000      0.108
 H31  C3 #5      C2     5   22   22    0     118.022      0.147      0.002      0.000      0.181
 C2   C3 #5      H32   22   22    5    0     118.688      0.813     -0.001      0.000      0.108
 H32  C3 #5      C2     5   22   22    0     118.688      0.813      0.003      0.001      0.181
 H31  C3 #5      H32    5   22    5    0     112.995     -1.943      0.002     -0.002      0.254
 H32  C3 #5      H31    5   22    5    0     112.995     -1.943      0.003     -0.003      0.254
 C1   C4 #6      O1    22    3    7    0     124.209      2.358      0.024      0.043      0.300
 O1   C4 #6      C1     7    3   22    0     124.209      2.358     -0.002     -0.003      0.300
 C1   C4 #6      O2    22    3    6    0     113.847      3.021      0.024      0.056      0.300
 O2   C4 #6      C1     6    3   22    0     113.847      3.021     -0.006     -0.015      0.300
 O1   C4 #6      O2     7    3    6    0     121.939     -2.486     -0.002      0.006      0.578
 O2   C4 #6      O1     6    3    7    0     121.939     -2.486     -0.006      0.020      0.494
 C1   C1_ #7     C2_   22   37   37    0     121.468     -4.309      0.060     -0.195      0.300
 C2_  C1_ #7     C1    37   37   22    0     121.468     -4.309      0.032     -0.105      0.300
 C1   C1_ #7     C6_   22   37   37    0     121.567     -4.210      0.060     -0.191      0.300
 C6_  C1_ #7     C1    37   37   22    0     121.567     -4.210      0.031     -0.098      0.300
 C2_  C1_ #7     C6_   37   37   37    0     116.926     -3.051      0.032      0.102     -0.411
 C6_  C1_ #7     C2_   37   37   37    0     116.926     -3.051      0.031      0.097     -0.411
 C1_  C2_ #8     C3_   37   37   37    0     121.849      1.872      0.032     -0.063     -0.411
 C3_  C2_ #8     C1_   37   37   37    0     121.849      1.872      0.027     -0.052     -0.411
 C1_  C2_ #8     H2_   37   37    5    0     119.616     -0.955      0.032     -0.019      0.250
 H2_  C2_ #8     C1_    5   37   37    0     119.616     -0.955      0.006     -0.004      0.279
 C3_  C2_ #8     H2_   37   37    5    0     118.535     -2.036      0.027     -0.035      0.250
 H2_  C2_ #8     C3_    5   37   37    0     118.535     -2.036      0.006     -0.008      0.279
 C2_  C3_ #9     C4_   37   37   37    0     120.141      0.164      0.027     -0.005     -0.411
 C4_  C3_ #9     C2_   37   37   37    0     120.141      0.164      0.018     -0.003     -0.411
 C2_  C3_ #9     H3_   37   37    5    0     117.935     -2.636      0.027     -0.045      0.250
 H3_  C3_ #9     C2_    5   37   37    0     117.935     -2.636      0.001     -0.002      0.279
 C4_  C3_ #9     H3_   37   37    5    0     121.923      1.352      0.018      0.015      0.250
 H3_  C3_ #9     C4_    5   37   37    0     121.923      1.352      0.001      0.001      0.279
 C3_  C4_ #10    C5_   37   37   37    0     118.968     -1.009      0.018      0.019     -0.411
 C5_  C4_ #10    C3_   37   37   37    0     118.968     -1.009      0.020      0.021     -0.411
 C3_  C4_ #10    O4_   37   37    6    0     126.241      9.746      0.018      0.148      0.339
 O4_  C4_ #10    C3_    6   37   37    0     126.241      9.746     -0.009     -0.191      0.830
 C5_  C4_ #10    O4_   37   37    6    0     114.790     -1.705      0.020     -0.029      0.339
 O4_  C4_ #10    C5_    6   37   37    0     114.790     -1.705     -0.009      0.033      0.830
 C4_  C5_ #11    C6_   37   37   37    0     120.727      0.750      0.020     -0.016     -0.411
 C6_  C5_ #11    C4_   37   37   37    0     120.727      0.750      0.025     -0.019     -0.411
 C4_  C5_ #11    H5_   37   37    5    0     119.630     -0.941      0.020     -0.012      0.250
 H5_  C5_ #11    C4_    5   37   37    0     119.630     -0.941      0.004     -0.002      0.279
 C6_  C5_ #11    H5_   37   37    5    0     119.642     -0.929      0.025     -0.014      0.250
 H5_  C5_ #11    C6_    5   37   37    0     119.642     -0.929      0.004     -0.002      0.279
 C1_  C6_ #12    C5_   37   37   37    0     121.373      1.396      0.031     -0.044     -0.411
 C5_  C6_ #12    C1_   37   37   37    0     121.373      1.396      0.025     -0.035     -0.411
 C1_  C6_ #12    H6_   37   37    5    0     120.058     -0.513      0.031     -0.010      0.250
 H6_  C6_ #12    C1_    5   37   37    0     120.058     -0.513      0.005     -0.002      0.279
 C5_  C6_ #12    H6_   37   37    5    0     118.568     -2.003      0.025     -0.031      0.250
 H6_  C6_ #12    C5_    5   37   37    0     118.568     -2.003      0.005     -0.006      0.279
 C8_  C7_ #13    O4_    1    1    6    0     107.958     -0.175      0.010     -0.001      0.173
 O4_  C7_ #13    C8_    6    1    1    0     107.958     -0.175      0.009     -0.002      0.417
 C8_  C7_ #13    H71    1    1    5    0     109.044     -1.505      0.010     -0.009      0.227
 H71  C7_ #13    C8_    5    1    1    0     109.044     -1.505      0.003     -0.001      0.070
 C8_  C7_ #13    H72    1    1    5    0     109.038     -1.511      0.010     -0.009      0.227
 H72  C7_ #13    C8_    5    1    1    0     109.038     -1.511      0.003     -0.001      0.070
 O4_  C7_ #13    H71    6    1    5    0     110.347      1.770      0.009      0.017      0.436
 H71  C7_ #13    O4_    5    1    6    0     110.347      1.770      0.003      0.000      0.013
 O4_  C7_ #13    H72    6    1    5    0     110.280      1.703      0.009      0.016      0.436
 H72  C7_ #13    O4_    5    1    6    0     110.280      1.703      0.003      0.000      0.013
 H71  C7_ #13    H72    5    1    5    0     110.124      1.288      0.003      0.001      0.115
 H72  C7_ #13    H71    5    1    5    0     110.124      1.288      0.003      0.001      0.115
 C7_  C8_ #14    H81    1    1    5    0     110.889      0.340      0.010      0.002      0.227
 H81  C8_ #14    C7_    5    1    1    0     110.889      0.340      0.001      0.000      0.070
 C7_  C8_ #14    H82    1    1    5    0     110.611      0.062      0.010      0.000      0.227
 H82  C8_ #14    C7_    5    1    1    0     110.611      0.062      0.002      0.000      0.070
 C7_  C8_ #14    H83    1    1    5    0     110.614      0.065      0.010      0.000      0.227
 H83  C8_ #14    C7_    5    1    1    0     110.614      0.065      0.002      0.000      0.070
 H81  C8_ #14    H82    5    1    5    0     108.847      0.011      0.001      0.000      0.115
 H82  C8_ #14    H81    5    1    5    0     108.847      0.011      0.002      0.000      0.115
 H81  C8_ #14    H83    5    1    5    0     108.847      0.011      0.001      0.000      0.115
 H83  C8_ #14    H81    5    1    5    0     108.847      0.011      0.002      0.000      0.115
 H82  C8_ #14    H83    5    1    5    0     106.922     -1.914      0.002     -0.001      0.115
 H83  C8_ #14    H82    5    1    5    0     106.922     -1.914      0.002     -0.001      0.115
 C4   O2 #16     H2     3    6   24    0     104.159     -7.789     -0.006      0.027      0.215
 H2   O2 #16     C4    24    6    3    0     104.159     -7.789     -0.001      0.001      0.064
 C4_  O4_ #17    C7_   37    6    1    0     117.075     14.229     -0.009     -0.126      0.375
 C7_  O4_ #17    C4_    1    6   37    0     117.075     14.229      0.009      0.050      0.163

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3817


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C4   O1   O2 #16        22  3  7  6        -0.702       0.001      0.130
 C1   C4   O2   O1 #15        22  3  6  7         0.635       0.001      0.130
 O1   C4   O2   C1 #3          7  3  6 22        -0.685       0.001      0.130
 C1   C1_  C2_  C6_ #12       22 37 37 37        -1.984       0.003      0.035
 C1   C1_  C6_  C2_ #8        22 37 37 37         1.986       0.003      0.035
 C2_  C1_  C6_  C1 #3         37 37 37 22        -1.898       0.003      0.035
 C1_  C2_  C3_  H2_ #21       37 37 37  5         0.072       0.000      0.015
 C1_  C2_  H2_  C3_ #9        37 37  5 37        -0.070       0.000      0.015
 C3_  C2_  H2_  C1_ #7        37 37  5 37         0.070       0.000      0.015
 C2_  C3_  C4_  H3_ #22       37 37 37  5         0.172       0.000      0.015
 C2_  C3_  H3_  C4_ #10       37 37  5 37        -0.168       0.000      0.015
 C4_  C3_  H3_  C2_ #8        37 37  5 37         0.175       0.000      0.015
 C3_  C4_  C5_  O4_ #17       37 37 37  6         0.310       0.000      0.048
 C3_  C4_  O4_  C5_ #11       37 37  6 37        -0.336       0.000      0.048
 C5_  C4_  O4_  C3_ #9        37 37  6 37         0.299       0.000      0.048
 C4_  C5_  C6_  H5_ #23       37 37 37  5         0.170       0.000      0.015
 C4_  C5_  H5_  C6_ #12       37 37  5 37        -0.168       0.000      0.015
 C6_  C5_  H5_  C4_ #10       37 37  5 37         0.168       0.000      0.015
 C1_  C6_  C5_  H6_ #24       37 37 37  5        -0.310       0.000      0.015
 C1_  C6_  H6_  C5_ #11       37 37  5 37         0.306       0.000      0.015
 C5_  C6_  H6_  C1_ #7        37 37  5 37        -0.301       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0132


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C2 #4      C1 #3      C3       12  22  22  22     0    -104.743     0.200   0.000   0.000   0.236
 CL1  C2 #4      C1 #3      C4       12  22  22   3     0     148.945     0.125   0.000   0.000   0.236
 CL1  C2 #4      C1 #3      C1_      12  22  22  37     0      -0.017     0.236   0.000   0.000   0.236
 CL1  C2 #4      C3 #5      C1       12  22  22  22     0     112.756     0.228   0.000   0.000   0.236
 CL1  C2 #4      C3 #5      H31      12  22  22   5     0       3.294     0.234   0.000   0.000   0.236
 CL1  C2 #4      C3 #5      H32      12  22  22   5     0    -139.424     0.180   0.000   0.000   0.236
 CL2  C2 #4      C1 #3      C3       12  22  22  22     0     105.189     0.202   0.000   0.000   0.236
 CL2  C2 #4      C1 #3      C4       12  22  22   3     0      -1.123     0.236   0.000   0.000   0.236
 CL2  C2 #4      C1 #3      C1_      12  22  22  37     0    -150.084     0.117   0.000   0.000   0.236
 CL2  C2 #4      C3 #5      C1       12  22  22  22     0    -112.081     0.226   0.000   0.000   0.236
 CL2  C2 #4      C3 #5      H31      12  22  22   5     0     138.456     0.185   0.000   0.000   0.236
 CL2  C2 #4      C3 #5      H32      12  22  22   5     0      -4.261     0.233   0.000   0.000   0.236
 C1   C2 #4      C3 #5      H31      22  22  22   5     0    -109.463     0.218   0.000   0.000   0.236
 C1   C2 #4      C3 #5      H32      22  22  22   5     0     107.820     0.213   0.000   0.000   0.236
 C1   C4 #6      O2 #16     H2       22   3   6  24     0    -179.392     0.001   0.000   5.500   0.000
 C1   C1_ #7     C2_ #8     C3_      22  37  37  37     0     179.203     0.001   0.000   7.000   0.000
 C1   C1_ #7     C2_ #8     H2_      22  37  37   5     0      -0.714     0.001   0.000   7.000   0.000
 C1   C1_ #7     C6_ #12    C5_      22  37  37  37     0    -179.131     0.002   0.000   7.000   0.000
 C1   C1_ #7     C6_ #12    H6_      22  37  37   5     0       0.511     0.001   0.000   7.000   0.000
 C2   C1 #3      C3 #5      H31      22  22  22   5     0     107.603     0.212   0.000   0.000   0.236
 C2   C1 #3      C3 #5      H32      22  22  22   5     0    -108.880     0.217   0.000   0.000   0.236
 C2   C1 #3      C4 #6      O1       22  22   3   7     0     105.240     0.716   0.000   0.400   0.400
 C2   C1 #3      C4 #6      O2       22  22   3   6     0     -75.528     0.000   0.000   0.000   0.000
 C2   C1 #3      C1_ #7     C2_      22  22  37  37     0      64.749     0.000   0.000   0.000   0.000
 C2   C1 #3      C1_ #7     C6_      22  22  37  37     0    -117.580     0.000   0.000   0.000   0.000
 C2   C3 #5      C1 #3      C4       22  22  22   3     0     107.093     0.210   0.000   0.000   0.236
 C2   C3 #5      C1 #3      C1_      22  22  22  37     0    -111.595     0.225   0.000   0.000   0.236
 C3   C1 #3      C4 #6      O1       22  22   3   7     0      38.471     0.269   0.000   0.400   0.400
 C3   C1 #3      C4 #6      O2       22  22   3   6     0    -142.297     0.000   0.000   0.000   0.000
 C3   C1 #3      C1_ #7     C2_      22  22  37  37     0     132.785     0.000   0.000   0.000   0.000
 C3   C1 #3      C1_ #7     C6_      22  22  37  37     0     -49.544     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #3      C4       22  22  22   3     0    -106.312     0.207   0.000   0.000   0.236
 C3   C2 #4      C1 #3      C1_      22  22  22  37     0     104.727     0.200   0.000   0.000   0.236
 C4   C1 #3      C3 #5      H31       3  22  22   5     0    -145.305     0.147   0.000   0.000   0.236
 C4   C1 #3      C3 #5      H32       3  22  22   5     0      -1.787     0.235   0.000   0.000   0.236
 C4   C1 #3      C1_ #7     C2_       3  22  37  37     0     -85.016     0.000   0.000   0.000   0.000
 C4   C1 #3      C1_ #7     C6_       3  22  37  37     0      92.655     0.000   0.000   0.000   0.000
 C1_  C1 #3      C3 #5      H31      37  22  22   5     0      -3.992     0.233   0.000   0.000   0.236
 C1_  C1 #3      C3 #5      H32      37  22  22   5     0     139.525     0.180   0.000   0.000   0.236
 C1_  C1 #3      C4 #6      O1       37  22   3   7     0    -103.795     0.709   0.000   0.400   0.400
 C1_  C1 #3      C4 #6      O2       37  22   3   6     0      75.437     0.000   0.000   0.000   0.000
 C1_  C2_ #8     C3_ #9     C4_      37  37  37  37     0      -0.597     0.001   0.000   7.000   0.000
 C1_  C2_ #8     C3_ #9     H3_      37  37  37   5     0     179.597     0.000   0.000   7.000   0.000
 C1_  C6_ #12    C5_ #11    C4_      37  37  37  37     0       0.467     0.000   0.000   7.000   0.000
 C1_  C6_ #12    C5_ #11    H5_      37  37  37   5     0    -179.729     0.000   0.000   7.000   0.000
 C2_  C1_ #7     C6_ #12    C5_      37  37  37  37     0      -1.359     0.004   0.000   7.000   0.000
 C2_  C1_ #7     C6_ #12    H6_      37  37  37   5     0     178.283     0.006   0.000   7.000   0.000
 C2_  C3_ #9     C4_ #10    C5_      37  37  37  37     0      -0.356     0.000   0.000   7.000   0.000
 C2_  C3_ #9     C4_ #10    O4_      37  37  37   6     0    -179.972     0.000   0.000   7.000   0.000
 C3_  C2_ #8     C1_ #7     C6_      37  37  37  37     0       1.428     0.004   0.000   7.000   0.000
 C3_  C4_ #10    C5_ #11    C6_      37  37  37  37     0       0.420     0.000   0.000   7.000   0.000
 C3_  C4_ #10    C5_ #11    H5_      37  37  37   5     0    -179.384     0.001   0.000   7.000   0.000
 C3_  C4_ #10    O4_ #17    C7_      37  37   6   1     0      -1.572     0.003   0.000   4.382   0.000
 C4_  C3_ #9     C2_ #8     H2_      37  37  37   5     0     179.321     0.001   0.000   7.000   0.000
 C4_  C5_ #11    C6_ #12    H6_      37  37  37   5     0    -179.180     0.001   0.000   7.000   0.000
 C4_  O4_ #17    C7_ #13    C8_      37   6   1   1     0    -179.131     0.000   0.000   0.000   0.200
 C4_  O4_ #17    C7_ #13    H71      37   6   1   5     0     -60.051     0.000   0.000   0.000   0.106
 C4_  O4_ #17    C7_ #13    H72      37   6   1   5     0      61.836     0.000   0.000   0.000   0.106
 C5_  C4_ #10    C3_ #9     H3_      37  37  37   5     0     179.442     0.001   0.000   7.000   0.000
 C5_  C4_ #10    O4_ #17    C7_      37  37   6   1     0     178.798     0.002   0.000   4.382   0.000
 C6_  C1_ #7     C2_ #8     H2_      37  37  37   5     0    -178.489     0.005   0.000   7.000   0.000
 C6_  C5_ #11    C4_ #10    O4_      37  37  37   6     0    -179.921     0.000   0.000   7.000   0.000
 O1   C4 #6      O2 #16     H2        7   3   6  24     0      -0.140     1.604   1.662   6.152  -0.058
 O4_  C4_ #10    C3_ #9     H3_       6  37  37   5     0      -0.174     0.000   0.000   7.000   0.000
 O4_  C4_ #10    C5_ #11    H5_       6  37  37   5     0       0.274     0.000   0.000   7.000   0.000
 O4_  C7_ #13    C8_ #14    H81       6   1   1   5     0    -179.974     0.000  -0.654   1.072   0.279
 O4_  C7_ #13    C8_ #14    H82       6   1   1   5     0      59.165     0.296  -0.654   1.072   0.279
 O4_  C7_ #13    C8_ #14    H83       6   1   1   5     0     -59.112     0.295  -0.654   1.072   0.279
 H2_  C2_ #8     C3_ #9     H3_       5  37  37   5     0      -0.484     0.001   0.000   7.000   0.000
 H5_  C5_ #11    C6_ #12    H6_       5  37  37   5     0       0.624     0.001   0.000   7.000   0.000
 H71  C7_ #13    C8_ #14    H81       5   1   1   5     0      60.121    -0.829   0.284  -1.386   0.314
 H71  C7_ #13    C8_ #14    H82       5   1   1   5     0     -60.739    -0.843   0.284  -1.386   0.314
 H71  C7_ #13    C8_ #14    H83       5   1   1   5     0    -179.016     0.000   0.284  -1.386   0.314
 H72  C7_ #13    C8_ #14    H81       5   1   1   5     0     -60.154    -0.830   0.284  -1.386   0.314
 H72  C7_ #13    C8_ #14    H82       5   1   1   5     0     178.986     0.000   0.284  -1.386   0.314
 H72  C7_ #13    C8_ #14    H83       5   1   1   5     0      60.709    -0.843   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.4805


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.668    24.151    56.159   -32.008   -45.368     0.549

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      CL1 #1      4.152   -0.132    0.095   -0.227   -9.700  4.038  0.136 
 C4 #6      CL2 #2      3.120    1.408    2.861   -1.453  -12.859  4.038  0.136 
 C1_ #7     CL1 #1      3.240    1.171    2.513   -1.342    0.551  4.142  0.136 
 C1_ #7     CL2 #2      4.226   -0.134    0.106   -0.239    0.424  4.142  0.136 
 C2_ #8     CL1 #1      3.425    0.428    1.366   -0.938    3.258  4.142  0.136 
 C2_ #8     CL2 #2      4.744   -0.089    0.023   -0.112    2.362  4.142  0.136 
 C2_ #8     C2 #4       3.337    0.285    0.791   -0.506   -5.015  4.095  0.067 
 C2_ #8     C3 #5       3.780   -0.043    0.183   -0.226    1.951  4.095  0.067 
 C2_ #8     C4 #6       3.363    0.244    0.726   -0.482   -7.882  4.095  0.067 
 C3_ #9     CL1 #1      4.476   -0.114    0.050   -0.164    2.501  4.142  0.136 
 C3_ #9     C1 #3       3.860   -0.056    0.141   -0.197   -0.306  4.095  0.067 
 C3_ #9     C2 #4       4.659   -0.045    0.012   -0.057   -4.809  4.095  0.067 
 C3_ #9     C4 #6       4.618   -0.047    0.014   -0.061   -7.683  4.095  0.067 
 C4_ #10    C1 #3       4.373   -0.058    0.029   -0.087    0.198  4.095  0.067 
 C4_ #10    C1_ #7      2.842    3.355    5.019   -1.665   -0.227  4.193  0.068 
 C5_ #11    C1 #3       3.854   -0.055    0.144   -0.199   -0.306  4.095  0.067 
 C5_ #11    C3 #5       4.497   -0.053    0.020   -0.072    2.191  4.095  0.067 
 C5_ #11    C4 #6       4.659   -0.045    0.012   -0.057   -7.617  4.095  0.067 
 C5_ #11    C2_ #8      2.771    4.306    6.263   -1.957    1.987  4.193  0.068 
 C6_ #12    CL1 #1      4.226   -0.134    0.105   -0.239    2.648  4.142  0.136 
 C6_ #12    C2 #4       3.731   -0.031    0.214   -0.246   -4.492  4.095  0.067 
 C6_ #12    C3 #5       3.154    0.722    1.448   -0.727    2.332  4.095  0.067 
 C6_ #12    C4 #6       3.426    0.160    0.587   -0.427   -7.737  4.095  0.067 
 C6_ #12    C3_ #9      2.783    4.129    6.032   -1.903    1.978  4.193  0.068 
 C7_ #13    C2_ #8      4.242   -0.063    0.040   -0.102   -3.249  4.075  0.067 
 C7_ #13    C3_ #9      2.843    2.441    3.802   -1.361   -3.616  4.075  0.067 
 C7_ #13    C5_ #11     3.632   -0.003    0.278   -0.282   -2.841  4.075  0.067 
 C8_ #14    C3_ #9      4.339   -0.059    0.030   -0.088    0.000  4.075  0.067 
 C8_ #14    C4_ #10     3.663   -0.015    0.252   -0.267    0.000  4.075  0.067 
 C8_ #14    C5_ #11     4.698   -0.042    0.010   -0.052    0.000  4.075  0.067 
 O1 #15     CL2 #2      3.795   -0.128    0.152   -0.280   11.190  3.845  0.128 
 O1 #15     C2 #4       3.442   -0.031    0.209   -0.240  -18.481  3.776  0.066 
 O1 #15     C3 #5       2.991    0.461    1.056   -0.595    9.336  3.776  0.066 
 O1 #15     C1_ #7      3.396    0.045    0.353   -0.308    1.318  3.916  0.061 
 O1 #15     C2_ #8      4.399   -0.043    0.013   -0.057    6.381  3.916  0.061 
 O1 #15     C6_ #12     3.908   -0.061    0.062   -0.123    7.174  3.916  0.061 
 O2 #16     CL1 #1      4.508   -0.078    0.018   -0.096   10.763  3.866  0.132 
 O2 #16     CL2 #2      3.351    0.099    0.768   -0.668   14.425  3.866  0.132 
 O2 #16     C2 #4       3.163    0.181    0.623   -0.442  -22.905  3.799  0.067 
 O2 #16     C3 #5       3.672   -0.064    0.103   -0.168    8.698  3.799  0.067 
 O2 #16     C1_ #7      3.119    0.437    1.004   -0.567    1.635  3.936  0.063 
 O2 #16     C2_ #8      3.393    0.060    0.389   -0.329    9.404  3.936  0.063 
 O2 #16     C6_ #12     4.225   -0.054    0.025   -0.079    7.573  3.936  0.063 
 O4_ #17    C1_ #7      4.204   -0.055    0.027   -0.081    0.906  3.936  0.063 
 O4_ #17    C2_ #8      3.713   -0.053    0.131   -0.184    3.599  3.936  0.063 
 O4_ #17    C6_ #12     3.627   -0.039    0.174   -0.213    3.683  3.936  0.063 
 H2 #18     C1 #3       3.185   -0.031    0.051   -0.082    1.232  3.299  0.033 
 H2 #18     O1 #15      2.236   -0.010    0.058   -0.068  -31.056  2.443  0.019 
 H31 #19    CL1 #1      2.861    0.565    1.134   -0.570   -1.945  3.713  0.053 
 H31 #19    CL2 #2      3.674   -0.052    0.060   -0.112   -1.520  3.713  0.053 
 H31 #19    C4 #6       3.492   -0.026    0.045   -0.071    5.063  3.633  0.027 
 H31 #19    C1_ #7      2.788    0.495    0.856   -0.360   -0.281  3.793  0.025 
 H31 #19    C2_ #8      3.963   -0.023    0.014   -0.037   -1.241  3.793  0.025 
 H31 #19    C6_ #12     2.956    0.222    0.470   -0.247   -1.657  3.793  0.025 
 H32 #20    CL1 #1      3.682   -0.053    0.058   -0.111   -1.517  3.713  0.053 
 H32 #20    CL2 #2      2.878    0.516    1.063   -0.547   -1.933  3.713  0.053 
 H32 #20    C4 #6       2.739    0.399    0.740   -0.342    6.429  3.633  0.027 
 H32 #20    C1_ #7      3.501   -0.016    0.067   -0.083   -0.224  3.793  0.025 
 H32 #20    C6_ #12     3.919   -0.024    0.016   -0.040   -1.255  3.793  0.025 
 H32 #20    O1 #15      2.745    0.087    0.317   -0.230   -6.773  3.280  0.036 
 H2_ #21    CL1 #1      3.234    0.031    0.289   -0.258   -3.448  3.713  0.053 
 H2_ #21    C1 #3       2.767    0.347    0.667   -0.320    0.424  3.633  0.027 
 H2_ #21    C2 #4       3.209    0.005    0.128   -0.123    6.948  3.633  0.027 
 H2_ #21    C4 #6       3.399   -0.021    0.064   -0.085   10.399  3.633  0.027 
 H2_ #21    C4_ #10     3.396   -0.004    0.097   -0.101    0.894  3.793  0.025 
 H2_ #21    C5_ #11     3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H2_ #21    C6_ #12     3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H2_ #21    O2 #16      3.075   -0.023    0.094   -0.117  -10.360  3.325  0.035 
 H3_ #22    C1_ #7      3.416   -0.007    0.091   -0.097   -0.345  3.793  0.025 
 H3_ #22    C5_ #11     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H3_ #22    C6_ #12     3.867   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H3_ #22    C7_ #13     2.583    0.752    1.231   -0.479    5.297  3.599  0.028 
 H3_ #22    O4_ #17     2.779    0.086    0.313   -0.226   -4.787  3.325  0.035 
 H3_ #22    H2_ #21     2.430    0.085    0.244   -0.159    2.260  2.970  0.022 
 H5_ #23    C1_ #7      3.423   -0.007    0.088   -0.096   -0.344  3.793  0.025 
 H5_ #23    C2_ #8      3.858   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H5_ #23    C3_ #9      3.387   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H5_ #23    O4_ #17     2.522    0.472    0.895   -0.423   -5.265  3.325  0.035 
 H6_ #24    C1 #3       2.775    0.333    0.648   -0.314    0.423  3.633  0.027 
 H6_ #24    C2 #4       3.921   -0.023    0.010   -0.033    5.702  3.633  0.027 
 H6_ #24    C3 #5       2.941    0.132    0.349   -0.216   -3.331  3.633  0.027 
 H6_ #24    C4 #6       3.518   -0.026    0.041   -0.068   10.051  3.633  0.027 
 H6_ #24    C2_ #8      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H6_ #24    C3_ #9      3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H6_ #24    C4_ #10     3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H6_ #24    H31 #19     2.651   -0.002    0.089   -0.090    1.844  2.970  0.022 
 H6_ #24    H5_ #23     2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H71 #25    C3_ #9      2.810    0.448    0.790   -0.342    0.000  3.793  0.025 
 H71 #25    C4_ #10     2.682    0.779    1.240   -0.461    0.000  3.793  0.025 
 H71 #25    C5_ #11     3.972   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H71 #25    H3_ #22     2.370    0.134    0.320   -0.187    0.000  2.970  0.022 
 H72 #26    C3_ #9      2.814    0.440    0.779   -0.339    0.000  3.793  0.025 
 H72 #26    C4_ #10     2.693    0.742    1.191   -0.449    0.000  3.793  0.025 
 H72 #26    C5_ #11     3.991   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H72 #26    H3_ #22     2.353    0.150    0.346   -0.195    0.000  2.970  0.022 
 H81 #27    O4_ #17     3.342   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H81 #27    H71 #25     2.489    0.049    0.185   -0.136    0.000  2.970  0.022 
 H81 #27    H72 #26     2.489    0.049    0.185   -0.136    0.000  2.970  0.022 
 H82 #28    C4_ #10     3.934   -0.023    0.015   -0.039    0.000  3.793  0.025 
 H82 #28    O4_ #17     2.638    0.241    0.558   -0.317    0.000  3.325  0.035 
 H82 #28    H71 #25     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H82 #28    H72 #26     3.060   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H83 #29    C4_ #10     3.942   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H83 #29    O4_ #17     2.637    0.242    0.559   -0.317    0.000  3.325  0.035 
 H83 #29    H71 #25     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H83 #29    H72 #26     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOWDEY

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C1 #2         3    N1 #3         9    C2 #4         2
 C3 #5         2    C4 #6         3    N2 #7        40    S1 #8        15
 C5 #9         1    C6 #10        4    N3 #11       42    O2 #12        7
 H1 #13       28    H2 #14       28    H3 #15        5    H4 #16        5
 H5 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   C1 #2       C=N    N1 #3       N=C    C2 #4       C=C 
 C3 #5       C=C    C4 #6       COO    N2 #7       NC=N   S1 #8       S   
 C5 #9       CR     C6 #10      CSP    N3 #11      NSP    O2 #12      O=CO
 H1 #13      HNCN   H2 #14      HNCN   H3 #15      HC     H4 #16      HC  
 H5 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.300    C1 #2      0.650    N1 #3     -0.621    C2 #4      0.272
 C3 #5      0.079    C4 #6      0.706    N2 #7     -0.850    S1 #8     -0.331
 C5 #9      0.230    C6 #10     0.492    N3 #11    -0.557    O2 #12    -0.570
 H1 #13     0.400    H2 #14     0.400    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N2 #7      0.000    S1 #8      0.000
 C5 #9      0.000    C6 #10     0.000    N3 #11     0.000    O2 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -104.77712
 
 Bond Stretching          1.07484
 Angle Bending           12.25313
 Out-of-Plane Bending    -0.65793
 Stretch-Bend            -0.78842
 Bond Torsion
     Rotatable Bonds      3.34005
     Ring Bonds          -0.13376
     Total Torsion        3.20629
 Nonbonded
     vdW Repulsion       30.92723
     vdW Attraction     -15.41975
     Net vdW             15.50747
 Electrostatic         -135.37250
 
     RMS gradient =  2.35E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          6    3     0      1.341    1.355   -0.014     0.082     5.801
 O1 #1      C4 #6          6    3     0      1.350    1.355   -0.005     0.009     5.801
 C1 #2      N1 #3          3    9     0      1.286    1.290   -0.004     0.011    10.077
 C1 #2      N2 #7          3   40     0      1.353    1.370   -0.017     0.128     6.110
 N1 #3      C2 #4          9    2     1      1.371    1.360    0.011     0.052     6.385
 C2 #4      C3 #5          2    2     0      1.344    1.333    0.011     0.077     9.505
 C2 #4      S1 #8          2   15     0      1.770    1.720    0.050     0.643     3.896
 C3 #5      C4 #6          2    3     1      1.463    1.468   -0.005     0.008     4.565
 C3 #5      C6 #10         2    4     1      1.420    1.415    0.005     0.010     5.657
 C4 #6      O2 #12         3    7     0      1.227    1.222    0.005     0.027    12.950
 N2 #7      H1 #13        40   28     0      1.013    1.018   -0.005     0.011     6.576
 N2 #7      H2 #14        40   28     0      1.013    1.018   -0.005     0.013     6.576
 S1 #8      C5 #9         15    1     0      1.807    1.805    0.002     0.001     2.893
 C5 #9      H3 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H4 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H5 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     N3 #11         4   42     0      1.161    1.160    0.001     0.002    16.582

      TOTAL BOND STRAIN ENERGY =     1.0748


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4     3    6    3    0     118.513    110.067      8.446      2.141      1.455
 O1   C1 #2      N1     6    3    9    0     125.751    119.478      6.273      1.052      1.275
 O1   C1 #2      N2     6    3   40    0     111.697    113.565     -1.868      0.106      1.371
 N1   C1 #2      N2     9    3   40    0     122.547    128.078     -5.531      0.588      0.844
 C1   N1 #3      C2     3    9    2    1     118.150    109.856      8.294      1.765      1.242
 N1   C2 #4      C3     9    2    2    1     121.993    123.536     -1.543      0.051      0.960
 N1   C2 #4      S1     9    2   15    1     118.924    127.574     -8.650      1.591      0.915
 C3   C2 #4      S1     2    2   15    0     119.082    121.553     -2.471      0.127      0.931
 C2   C3 #5      C4     2    2    3    1     117.142    111.297      5.845      0.391      0.545
 C2   C3 #5      C6     2    2    4    1     125.114    121.053      4.061      0.317      0.902
 C4   C3 #5      C6     3    2    4    2     117.744    119.739     -1.995      0.078      0.878
 O1   C4 #6      C3     6    3    2    1     118.442    106.510     11.932      2.667      0.932
 O1   C4 #6      O2     6    3    7    0     120.097    124.425     -4.328      0.489      1.155
 C3   C4 #6      O2     2    3    7    1     121.460    122.623     -1.163      0.028      0.936
 C1   N2 #7      H1     3   40   28    0     114.472    114.808     -0.336      0.002      0.700
 C1   N2 #7      H2     3   40   28    0     115.911    114.808      1.103      0.019      0.700
 H1   N2 #7      H2    28   40   28    0     114.780    109.160      5.620      0.372      0.560
 C2   S1 #8      C5     2   15    1    0     101.662     97.853      3.809      0.409      1.321
 S1   C5 #9      H3    15    1    5    0     108.989    109.609     -0.620      0.005      0.576
 S1   C5 #9      H4    15    1    5    0     110.816    109.609      1.207      0.018      0.576
 S1   C5 #9      H5    15    1    5    0     110.846    109.609      1.237      0.019      0.576
 H3   C5 #9      H4     5    1    5    0     108.234    108.836     -0.602      0.004      0.516
 H3   C5 #9      H5     5    1    5    0     108.180    108.836     -0.656      0.005      0.516
 H4   C5 #9      H5     5    1    5    0     109.695    108.836      0.859      0.008      0.516
 C3   C6 #10     N3     2    4   42    1     179.607    180.000     -0.393      0.002      0.474

     TOTAL ANGLE STRAIN ENERGY =    12.2531


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4     3    6    3    0     118.513      8.446     -0.014     -0.088      0.300
 C4   O1 #1      C1     3    6    3    0     118.513      8.446     -0.005     -0.030      0.300
 O1   C1 #2      N1     6    3    9    0     125.751      6.273     -0.014     -0.065      0.300
 N1   C1 #2      O1     9    3    6    0     125.751      6.273     -0.004     -0.018      0.300
 O1   C1 #2      N2     6    3   40    0     111.697     -1.868     -0.014      0.019      0.300
 N2   C1 #2      O1    40    3    6    0     111.697     -1.868     -0.017      0.024      0.300
 N1   C1 #2      N2     9    3   40    0     122.547     -5.531     -0.004      0.036      0.680
 N2   C1 #2      N1    40    3    9    0     122.547     -5.531     -0.017      0.061      0.260
 C1   N1 #3      C2     3    9    2    1     118.150      8.294     -0.004     -0.024      0.300
 C2   N1 #3      C1     2    9    3    1     118.150      8.294      0.011      0.067      0.300
 N1   C2 #4      C3     9    2    2    2     121.993     -1.543      0.011     -0.013      0.300
 C3   C2 #4      N1     2    2    9    2     121.993     -1.543      0.011     -0.012      0.300
 N1   C2 #4      S1     9    2   15    1     118.924     -8.650      0.011     -0.070      0.300
 S1   C2 #4      N1    15    2    9    1     118.924     -8.650      0.050     -0.547      0.500
 C3   C2 #4      S1     2    2   15    0     119.082     -2.471      0.011     -0.020      0.300
 S1   C2 #4      C3    15    2    2    0     119.082     -2.471      0.050     -0.156      0.500
 C2   C3 #5      C4     2    2    3    2     117.142      5.845      0.011      0.024      0.155
 C4   C3 #5      C2     3    2    2    2     117.142      5.845     -0.005     -0.008      0.112
 C2   C3 #5      C6     2    2    4    2     125.114      4.061      0.011      0.033      0.300
 C6   C3 #5      C2     4    2    2    2     125.114      4.061      0.005      0.016      0.300
 C4   C3 #5      C6     3    2    4    3     117.744     -1.995     -0.005      0.007      0.300
 C6   C3 #5      C4     4    2    3    3     117.744     -1.995      0.005     -0.008      0.300
 O1   C4 #6      C3     6    3    2    1     118.442     11.932     -0.005     -0.067      0.473
 C3   C4 #6      O1     2    3    6    1     118.442     11.932     -0.005     -0.063      0.429
 O1   C4 #6      O2     6    3    7    0     120.097     -4.328     -0.005      0.025      0.494
 O2   C4 #6      O1     7    3    6    0     120.097     -4.328      0.005     -0.034      0.578
 C3   C4 #6      O2     2    3    7    1     121.460     -1.163     -0.005      0.003      0.214
 O2   C4 #6      C3     7    3    2    1     121.460     -1.163      0.005     -0.013      0.794
 C1   N2 #7      H1     3   40   28    0     114.472     -0.336     -0.017      0.003      0.228
 H1   N2 #7      C1    28   40    3    0     114.472     -0.336     -0.005      0.000      0.104
 C1   N2 #7      H2     3   40   28    0     115.911      1.103     -0.017     -0.011      0.228
 H2   N2 #7      C1    28   40    3    0     115.911      1.103     -0.005     -0.002      0.104
 H1   N2 #7      H2    28   40   28    0     114.780      5.620     -0.005     -0.006      0.094
 H2   N2 #7      H1    28   40   28    0     114.780      5.620     -0.005     -0.007      0.094
 C2   S1 #8      C5     2   15    1    0     101.662      3.809      0.050      0.144      0.300
 C5   S1 #8      C2     1   15    2    0     101.662      3.809      0.002      0.006      0.300
 S1   C5 #9      H3    15    1    5    0     108.989     -0.620      0.002     -0.001      0.255
 H3   C5 #9      S1     5    1   15    0     108.989     -0.620      0.001      0.000      0.018
 S1   C5 #9      H4    15    1    5    0     110.816      1.207      0.002      0.002      0.255
 H4   C5 #9      S1     5    1   15    0     110.816      1.207      0.001      0.000      0.018
 S1   C5 #9      H5    15    1    5    0     110.846      1.237      0.002      0.002      0.255
 H5   C5 #9      S1     5    1   15    0     110.846      1.237      0.001      0.000      0.018
 H3   C5 #9      H4     5    1    5    0     108.234     -0.602      0.001      0.000      0.115
 H4   C5 #9      H3     5    1    5    0     108.234     -0.602      0.001      0.000      0.115
 H3   C5 #9      H5     5    1    5    0     108.180     -0.656      0.001      0.000      0.115
 H5   C5 #9      H3     5    1    5    0     108.180     -0.656      0.001      0.000      0.115
 H4   C5 #9      H5     5    1    5    0     109.695      0.859      0.001      0.000      0.115
 H5   C5 #9      H4     5    1    5    0     109.695      0.859      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7884


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   N2 #7          6  3  9 40         0.685       0.001      0.130
 O1   C1   N2   N1 #3          6  3 40  9        -0.599       0.001      0.130
 N1   C1   N2   O1 #1          9  3 40  6         0.660       0.001      0.130
 N1   C2   C3   S1 #8          9  2  2 15         0.303       0.000      0.020
 N1   C2   S1   C3 #5          9  2 15  2        -0.294       0.000      0.020
 C3   C2   S1   N1 #3          2  2 15  9         0.294       0.000      0.020
 C2   C3   C4   C6 #10         2  2  3  4         0.142       0.000      0.020
 C2   C3   C6   C4 #6          2  2  4  3        -0.154       0.000      0.020
 C4   C3   C6   C2 #4          3  2  4  2         0.143       0.000      0.020
 O1   C4   C3   O2 #12         6  3  2  7        -0.288       0.000      0.127
 O1   C4   O2   C3 #5          6  3  7  2         0.293       0.000      0.127
 C3   C4   O2   O1 #1          2  3  7  6        -0.297       0.000      0.127
 C1   N2   H1   H2 #14         3 40 28 28        37.719      -0.218     -0.007
 C1   N2   H2   H1 #13         3 40 28 28       -38.247      -0.224     -0.007
 H1   N2   H2   C1 #2         28 40 28  3        37.828      -0.220     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6579


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      N1 #3      C2        6   3   9   2     0       1.095     0.006   0.000  16.000   0.000
 O1   C1 #2      N2 #7      H1        6   3  40  28     0     160.635     0.429   0.000   3.900   0.000
 O1   C1 #2      N2 #7      H2        6   3  40  28     0      23.491     0.620   0.000   3.900   0.000
 O1   C4 #6      C3 #5      C2        6   3   2   2     1       0.288    -0.143  -0.143   1.466   0.000
 O1   C4 #6      C3 #5      C6        6   3   2   4     1    -179.872     0.000   0.000   2.500   0.000
 C1   O1 #1      C4 #6      C3        3   6   3   2     2       0.134     0.000   0.000   5.500   0.000
 C1   O1 #1      C4 #6      O2        3   6   3   7     0     179.801     0.000   0.700   6.500  -0.400
 C1   N1 #3      C2 #4      C3        3   9   2   2     1      -0.581     0.000   0.000   1.800   0.000
 C1   N1 #3      C2 #4      S1        3   9   2  15     1     179.765     0.000   0.000   1.800   0.000
 N1   C1 #2      O1 #1      C4        9   3   6   3     0      -0.874     0.001   0.000   5.500   0.000
 N1   C1 #2      N2 #7      H1        9   3  40  28     0     -18.655     1.579   1.496   4.369  -0.417
 N1   C1 #2      N2 #7      H2        9   3  40  28     0    -155.799     0.654   1.496   4.369  -0.417
 N1   C2 #4      C3 #5      C4        9   2   2   3     0      -0.072     0.000   0.000  12.000   0.000
 N1   C2 #4      C3 #5      C6        9   2   2   4     0    -179.899     0.000   0.000  12.000   0.000
 N1   C2 #4      S1 #8      C5        9   2  15   1     2      -8.217     0.029   0.000   1.423   0.000
 C2   N1 #3      C1 #2      N2        2   9   3  40     0    -179.718     0.000   0.000  16.000   0.000
 C2   C3 #5      C4 #6      O2        2   2   3   7     1    -179.374     0.000   0.362   1.978   0.000
 C2   S1 #8      C5 #9      H3        2  15   1   5     0    -178.136     0.001   0.000   0.000   0.400
 C2   S1 #8      C5 #9      H4        2  15   1   5     0     -59.134     0.000   0.000   0.000   0.400
 C2   S1 #8      C5 #9      H5        2  15   1   5     0      62.910     0.002   0.000   0.000   0.400
 C3   C2 #4      S1 #8      C5        2   2  15   1     0     172.119     0.027   0.000   1.423   0.000
 C4   O1 #1      C1 #2      N2        3   6   3  40     0     179.863     0.000   0.000   5.500   0.000
 C4   C3 #5      C2 #4      S1        3   2   2  15     0     179.581     0.001   0.000  12.000   0.000
 S1   C2 #4      C3 #5      C6       15   2   2   4     0      -0.246     0.000   0.000  12.000   0.000
 C6   C3 #5      C4 #6      O2        4   2   3   7     1       0.465     0.000   0.000   2.500   0.000

   TOTAL TORSION STRAIN ENERGY =     3.2063


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -116.525    15.507    30.927   -15.420  -135.373     3.340

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       2.719    2.548    3.911   -1.363   -7.339  3.936  0.063 
 C3 #5      C1 #2       2.690    4.498    6.505   -2.007    4.692  4.095  0.067 
 C4 #6      N1 #3       2.741    2.283    3.611   -1.328  -39.100  3.892  0.069 
 N2 #7      C2 #4       3.550    0.029    0.352   -0.323  -15.996  4.055  0.068 
 N2 #7      C3 #5       4.040   -0.068    0.071   -0.139   -5.480  4.055  0.068 
 N2 #7      C4 #6       3.486    0.008    0.316   -0.308  -42.242  3.938  0.070 
 S1 #8      O1 #1       4.489   -0.089    0.031   -0.120    7.265  4.057  0.117 
 S1 #8      C1 #2       3.903   -0.093    0.324   -0.417  -13.556  4.198  0.129 
 S1 #8      C4 #6       4.045   -0.123    0.207   -0.330  -14.204  4.198  0.129 
 S1 #8      N2 #7       5.027   -0.064    0.011   -0.075   18.404  4.162  0.130 
 C5 #9      C1 #2       4.132   -0.063    0.039   -0.103   11.872  3.961  0.068 
 C5 #9      N1 #3       2.864    1.271    2.239   -0.968  -12.209  3.867  0.069 
 C5 #9      C3 #5       4.050   -0.067    0.072   -0.138    1.109  4.075  0.067 
 C6 #10     O1 #1       3.692   -0.054    0.131   -0.185   -9.825  3.909  0.064 
 C6 #10     C1 #2       4.108   -0.067    0.060   -0.127   25.543  4.073  0.067 
 C6 #10     N1 #3       3.706   -0.047    0.170   -0.217  -20.262  3.991  0.067 
 C6 #10     S1 #8       3.046    3.807    6.166   -2.359  -13.105  4.268  0.133 
 N3 #11     C2 #4       3.527    0.043    0.379   -0.337  -10.550  4.055  0.068 
 N3 #11     C4 #6       3.513   -0.005    0.289   -0.293  -27.477  3.938  0.070 
 N3 #11     S1 #8       3.726   -0.019    0.516   -0.535   16.216  4.162  0.130 
 O2 #12     C1 #2       3.437   -0.029    0.213   -0.243  -26.464  3.776  0.066 
 O2 #12     N1 #3       3.968   -0.059    0.025   -0.084   29.253  3.655  0.072 
 O2 #12     C2 #4       3.523   -0.015    0.228   -0.243  -10.807  3.916  0.061 
 O2 #12     C6 #10      2.773    1.783    2.883   -1.100  -24.748  3.889  0.062 
 O2 #12     N3 #11      3.535   -0.062    0.132   -0.194   29.415  3.717  0.070 
 H1 #13     N1 #3       2.491   -0.017    0.025   -0.042  -24.343  2.561  0.018 
 H2 #14     O1 #1       2.356   -0.017    0.034   -0.051  -12.420  2.469  0.019 
 H3 #15     C2 #4       3.743   -0.024    0.029   -0.054    0.000  3.793  0.025 
 H4 #16     N1 #3       2.798    0.177    0.438   -0.261    0.000  3.489  0.031 
 H4 #16     C2 #4       2.958    0.220    0.466   -0.246    0.000  3.793  0.025 
 H5 #17     N1 #3       2.743    0.246    0.542   -0.296    0.000  3.489  0.031 
 H5 #17     C2 #4       2.993    0.183    0.412   -0.228    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOXXAP
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        41    C2 #2         1    C3 #3         1    N1 #4        34
 N2 #5        67    N3 #6         9    O1 #7        32    O2 #8        32
 O3 #9        32    O4 #10        6    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14       36    H5 #15       36    H6 #16       36
 H7 #17       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CO2M   C2 #2       CR     C3 #3       CR     N1 #4       NR+ 
 N2 #5       N2OX   N3 #6       N=N    O1 #7       O2CM   O2 #8       O2CM
 O3 #9       OXN    O4 #10      -O-    H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HNR+   H5 #15      HNR+   H6 #16      HNR+
 H7 #17      HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.906    C2 #2      0.397    C3 #3      0.099    N1 #4     -0.853
 N2 #5      0.741    N3 #6     -0.270    O1 #7     -0.900    O2 #8     -0.900
 O3 #9     -0.633    O4 #10    -0.337    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.450    H5 #15     0.450    H6 #16     0.450
 H7 #17     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N1 #4      1.000
 N2 #5      0.000    N3 #6      0.000    O1 #7     -0.500    O2 #8     -0.500
 O3 #9      0.000    O4 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -15.64479
 
 Bond Stretching          1.45988
 Angle Bending            4.87422
 Out-of-Plane Bending     0.00426
 Stretch-Bend             0.01064
 Bond Torsion
     Rotatable Bonds      2.57338
     Ring Bonds           0.00000
     Total Torsion        2.57338
 Nonbonded
     vdW Repulsion       33.12585
     vdW Attraction     -15.84521
     Net vdW             17.28064
 Electrostatic          -41.84782
 
     RMS gradient =  1.04E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         41    1     0      1.544    1.510    0.034     0.302     3.830
 C1 #1      O1 #7         41   32     0      1.272    1.261    0.011     0.080     9.756
 C1 #1      O2 #8         41   32     0      1.249    1.261   -0.012     0.104     9.756
 C2 #2      C3 #3          1    1     0      1.521    1.508    0.013     0.052     4.258
 C2 #2      N1 #4          1   34     0      1.521    1.480    0.041     0.431     3.844
 C2 #2      H1 #11         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #3      N2 #5          1   67     0      1.469    1.459    0.010     0.030     4.188
 C3 #3      H2 #12         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #3      H3 #13         1    5     0      1.096    1.093    0.003     0.004     4.766
 N1 #4      H4 #14        34   36     0      1.045    1.028    0.017     0.118     6.163
 N1 #4      H5 #15        34   36     0      1.033    1.028    0.005     0.010     6.163
 N1 #4      H6 #16        34   36     0      1.021    1.028   -0.007     0.019     6.163
 N2 #5      N3 #6         67    9     0      1.275    1.258    0.017     0.137     6.752
 N2 #5      O3 #9         67   32     0      1.284    1.269    0.015     0.130     7.926
 N3 #6      O4 #10         9    6     0      1.406    1.395    0.011     0.036     4.491
 O4 #10     H7 #17         6   21     0      0.974    0.972    0.002     0.003     7.794

      TOTAL BOND STRAIN ENERGY =     1.4599


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     110.024    114.689     -4.665      0.596      1.209
 C2   C1 #1      O2     1   41   32    0     116.882    114.689      2.193      0.126      1.209
 O1   C1 #1      O2    32   41   32    0     133.094    130.600      2.494      0.158      1.181
 C1   C2 #2      C3    41    1    1    0     103.838     98.422      5.416      0.204      0.330
 C1   C2 #2      N1    41    1   34    0     109.535    112.238     -2.703      0.171      1.048
 C1   C2 #2      H1    41    1    5    0     112.378    108.904      3.474      0.136      0.525
 C3   C2 #2      N1     1    1   34    0     110.982    106.493      4.489      0.504      1.179
 C3   C2 #2      H1     1    1    5    0     113.303    110.549      2.754      0.104      0.636
 N1   C2 #2      H1    34    1    5    0     106.833    106.224      0.609      0.007      0.872
 C2   C3 #3      N2     1    1   67    0     106.665    104.557      2.108      0.117      1.216
 C2   C3 #3      H2     1    1    5    0     112.408    110.549      1.859      0.048      0.636
 C2   C3 #3      H3     1    1    5    0     112.757    110.549      2.208      0.067      0.636
 N2   C3 #3      H2    67    1    5    0     108.984    106.474      2.510      0.099      0.732
 N2   C3 #3      H3    67    1    5    0     107.386    106.474      0.912      0.013      0.732
 H2   C3 #3      H3     5    1    5    0     108.457    108.836     -0.379      0.002      0.516
 C2   N1 #4      H4     1   34   36    0     102.793    111.206     -8.413      0.946      0.576
 C2   N1 #4      H5     1   34   36    0     112.819    111.206      1.613      0.033      0.576
 C2   N1 #4      H6     1   34   36    0     111.316    111.206      0.110      0.000      0.576
 H4   N1 #4      H5    36   34   36    0     112.210    107.787      4.423      0.240      0.578
 H4   N1 #4      H6    36   34   36    0     104.849    107.787     -2.938      0.112      0.578
 H5   N1 #4      H6    36   34   36    0     112.200    107.787      4.413      0.239      0.578
 C3   N2 #5      N3     1   67    9    0     115.795    115.581      0.214      0.001      1.178
 C3   N2 #5      O3     1   67   32    0     117.117    119.589     -2.472      0.168      1.233
 N3   N2 #5      O3     9   67   32    0     127.079    125.531      1.548      0.069      1.325
 N2   N3 #6      O4    67    9    6    0     109.296    105.043      4.253      0.690      1.794
 N3   O4 #10     H7     9    6   21    0     102.611    101.592      1.019      0.025      1.115

     TOTAL ANGLE STRAIN ENERGY =     4.8742


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     110.024     -4.665      0.034     -0.202      0.503
 O1   C1 #1      C2    32   41    1    0     110.024     -4.665      0.011     -0.119      0.943
 C2   C1 #1      O2     1   41   32    0     116.882      2.193      0.034      0.095      0.503
 O2   C1 #1      C2    32   41    1    0     116.882      2.193     -0.012     -0.063      0.943
 O1   C1 #1      O2    32   41   32    0     133.094      2.494      0.011      0.044      0.652
 O2   C1 #1      O1    32   41   32    0     133.094      2.494     -0.012     -0.049      0.652
 C1   C2 #2      C3    41    1    1    0     103.838      5.416      0.034      0.024      0.051
 C3   C2 #2      C1     1    1   41    0     103.838      5.416      0.013      0.022      0.122
 C1   C2 #2      N1    41    1   34    0     109.535     -2.703      0.034     -0.070      0.300
 N1   C2 #2      C1    34    1   41    0     109.535     -2.703      0.041     -0.084      0.300
 C1   C2 #2      H1    41    1    5    0     112.378      3.474      0.034      0.035      0.118
 H1   C2 #2      C1     5    1   41    0     112.378      3.474      0.001      0.001      0.093
 C3   C2 #2      N1     1    1   34    0     110.982      4.489      0.013      0.035      0.236
 N1   C2 #2      C3    34    1    1    0     110.982      4.489      0.041      0.202      0.436
 C3   C2 #2      H1     1    1    5    0     113.303      2.754      0.013      0.021      0.227
 H1   C2 #2      C3     5    1    1    0     113.303      2.754      0.001      0.001      0.070
 N1   C2 #2      H1    34    1    5    0     106.833      0.609      0.041      0.022      0.342
 H1   C2 #2      N1     5    1   34    0     106.833      0.609      0.001      0.000     -0.003
 C2   C3 #3      N2     1    1   67    0     106.665      2.108      0.013      0.021      0.300
 N2   C3 #3      C2    67    1    1    0     106.665      2.108      0.010      0.016      0.300
 C2   C3 #3      H2     1    1    5    0     112.408      1.859      0.013      0.014      0.227
 H2   C3 #3      C2     5    1    1    0     112.408      1.859      0.003      0.001      0.070
 C2   C3 #3      H3     1    1    5    0     112.757      2.208      0.013      0.017      0.227
 H3   C3 #3      C2     5    1    1    0     112.757      2.208      0.003      0.001      0.070
 N2   C3 #3      H2    67    1    5    0     108.984      2.510      0.010      0.019      0.300
 H2   C3 #3      N2     5    1   67    0     108.984      2.510      0.003      0.002      0.100
 N2   C3 #3      H3    67    1    5    0     107.386      0.912      0.010      0.007      0.300
 H3   C3 #3      N2     5    1   67    0     107.386      0.912      0.003      0.001      0.100
 H2   C3 #3      H3     5    1    5    0     108.457     -0.379      0.003      0.000      0.115
 H3   C3 #3      H2     5    1    5    0     108.457     -0.379      0.003      0.000      0.115
 C2   N1 #4      H4     1   34   36    0     102.793     -8.413      0.041     -0.139      0.160
 H4   N1 #4      C2    36   34    1    0     102.793     -8.413      0.017      0.003     -0.009
 C2   N1 #4      H5     1   34   36    0     112.819      1.613      0.041      0.027      0.160
 H5   N1 #4      C2    36   34    1    0     112.819      1.613      0.005      0.000     -0.009
 C2   N1 #4      H6     1   34   36    0     111.316      0.110      0.041      0.002      0.160
 H6   N1 #4      C2    36   34    1    0     111.316      0.110     -0.007      0.000     -0.009
 H4   N1 #4      H5    36   34   36    0     112.210      4.423      0.017      0.016      0.087
 H5   N1 #4      H4    36   34   36    0     112.210      4.423      0.005      0.005      0.087
 H4   N1 #4      H6    36   34   36    0     104.849     -2.938      0.017     -0.011      0.087
 H6   N1 #4      H4    36   34   36    0     104.849     -2.938     -0.007      0.004      0.087
 H5   N1 #4      H6    36   34   36    0     112.200      4.413      0.005      0.005      0.087
 H6   N1 #4      H5    36   34   36    0     112.200      4.413     -0.007     -0.006      0.087
 C3   N2 #5      N3     1   67    9    0     115.795      0.214      0.010      0.002      0.300
 N3   N2 #5      C3     9   67    1    0     115.795      0.214      0.017      0.003      0.300
 C3   N2 #5      O3     1   67   32    0     117.117     -2.472      0.010     -0.019      0.300
 O3   N2 #5      C3    32   67    1    0     117.117     -2.472      0.015     -0.029      0.300
 N3   N2 #5      O3     9   67   32    0     127.079      1.548      0.017      0.020      0.300
 O3   N2 #5      N3    32   67    9    0     127.079      1.548      0.015      0.018      0.300
 N2   N3 #6      O4    67    9    6    0     109.296      4.253      0.017      0.055      0.300
 O4   N3 #6      N2     6    9   67    0     109.296      4.253      0.011      0.034      0.300
 N3   O4 #10     H7     9    6   21    0     102.611      1.019      0.011      0.008      0.300
 H7   O4 #10     N3    21    6    9    0     102.611      1.019      0.002      0.001      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0106


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O2 #8          1 41 32 32        -0.156       0.000      0.178
 C2   C1   O2   O1 #7          1 41 32 32         0.164       0.000      0.178
 O1   C1   O2   C2 #2         32 41 32  1        -0.200       0.000      0.178
 C3   N2   N3   O3 #9          1 67  9 32        -0.878       0.001      0.070
 C3   N2   O3   N3 #6          1 67 32  9         0.888       0.001      0.070
 N3   N2   O3   C3 #3          9 67 32  1        -0.991       0.002      0.070

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0043


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      N2       41   1   1  67     0     177.086     0.002   0.000   0.000   0.300
 C1   C2 #2      C3 #3      H2       41   1   1   5     0      57.697    -0.001   0.000   0.000  -0.141
 C1   C2 #2      C3 #3      H3       41   1   1   5     0     -65.281    -0.003   0.000   0.000  -0.141
 C1   C2 #2      N1 #4      H4       41   1  34  36     0      25.256     0.156   0.000   0.000   0.250
 C1   C2 #2      N1 #4      H5       41   1  34  36     0     146.326     0.149   0.000   0.000   0.250
 C1   C2 #2      N1 #4      H6       41   1  34  36     0     -86.502     0.102   0.000   0.000   0.250
 C2   C3 #3      N2 #5      N3        1   1  67   9     0    -118.869     0.000   0.000   0.000   0.000
 C2   C3 #3      N2 #5      O3        1   1  67  32     0      60.145     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      O1        1   1  41  32     0     107.586     1.148   0.000   1.263   0.000
 C3   C2 #2      C1 #1      O2        1   1  41  32     0     -72.588     1.150   0.000   1.263   0.000
 C3   C2 #2      N1 #4      H4        1   1  34  36     0     -88.815     0.088   0.000   0.000   0.187
 C3   C2 #2      N1 #4      H5        1   1  34  36     0      32.256     0.082   0.000   0.000   0.187
 C3   C2 #2      N1 #4      H6        1   1  34  36     0     159.427     0.049   0.000   0.000   0.187
 C3   N2 #5      N3 #6      O4        1  67   9   6     0     178.859     0.005   0.000  12.000   0.000
 N1   C2 #2      C1 #1      O1       34   1  41  32     0     -11.014     0.022   0.000   0.600   0.000
 N1   C2 #2      C1 #1      O2       34   1  41  32     0     168.812     0.023   0.000   0.600   0.000
 N1   C2 #2      C3 #3      N2       34   1   1  67     0     -65.315     0.006   0.000   0.000   0.300
 N1   C2 #2      C3 #3      H2       34   1   1   5     0     175.297     0.002   0.692  -0.530   0.278
 N1   C2 #2      C3 #3      H3       34   1   1   5     0      52.318     0.237   0.692  -0.530   0.278
 N2   C3 #3      C2 #2      H1       67   1   1   5     0      54.877     0.005   0.000   0.000   0.300
 N2   N3 #6      O4 #10     H7       67   9   6  21     0     177.232     0.008   0.000   3.600   0.000
 N3   N2 #5      C3 #3      H2        9  67   1   5     0       2.717     0.000   0.000   0.000   0.000
 N3   N2 #5      C3 #3      H3        9  67   1   5     0     120.010     0.000   0.000   0.000   0.000
 O1   C1 #1      C2 #2      H1       32  41   1   5     0    -129.593    -0.099   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H1       32  41   1   5     0      50.232    -0.007   0.000   0.000  -0.106
 O3   N2 #5      C3 #3      H2       32  67   1   5     0    -178.270     0.000   0.000   0.000   0.000
 O3   N2 #5      C3 #3      H3       32  67   1   5     0     -60.976     0.000   0.000   0.000   0.000
 O3   N2 #5      N3 #6      O4       32  67   9   6     0      -0.040     0.000   0.000  12.000   0.000
 H1   C2 #2      C3 #3      H2        5   1   1   5     0     -64.512    -0.922   0.284  -1.386   0.314
 H1   C2 #2      C3 #3      H3        5   1   1   5     0     172.510    -0.010   0.284  -1.386   0.314
 H1   C2 #2      N1 #4      H4        5   1  34  36     0     147.221     0.148   0.000   0.000   0.259
 H1   C2 #2      N1 #4      H5        5   1  34  36     0     -91.709     0.141   0.000   0.000   0.259
 H1   C2 #2      N1 #4      H6        5   1  34  36     0      35.463     0.093   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =     2.5734


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -21.994    17.281    33.126   -15.845   -41.848     2.573

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      C1 #1       3.713   -0.061    0.136   -0.196   44.430  3.915  0.069 
 N2 #5      N1 #4       2.918    1.031    1.922   -0.891  -53.040  3.866  0.072 
 N3 #6      C2 #2       3.333    0.066    0.431   -0.364   -7.891  3.867  0.069 
 N3 #6      N1 #4       4.096   -0.063    0.031   -0.094   18.448  3.841  0.072 
 O1 #7      C3 #3       3.189    0.148    0.576   -0.428   -6.852  3.795  0.069 
 O1 #7      N1 #4       2.512    4.186    6.149   -1.963   74.619  3.767  0.072 
 O2 #8      C3 #3       2.924    0.739    1.487   -0.747   -7.460  3.795  0.069 
 O2 #8      N1 #4       3.644   -0.069    0.110   -0.179   51.755  3.767  0.072 
 O2 #8      N2 #5       4.239   -0.050    0.014   -0.064  -51.628  3.738  0.073 
 O3 #9      C1 #1       4.249   -0.051    0.017   -0.068  -44.303  3.823  0.068 
 O3 #9      C2 #2       2.824    1.189    2.124   -0.935  -21.776  3.795  0.069 
 O3 #9      N1 #4       2.628    2.643    4.117   -1.474   66.949  3.767  0.072 
 O4 #10     C3 #3       3.561   -0.057    0.140   -0.198   -2.301  3.771  0.068 
 O4 #10     O3 #9       2.532    2.478    3.930   -1.452   20.576  3.590  0.076 
 H1 #11     N2 #5       2.647    0.469    0.859   -0.390    0.000  3.526  0.030 
 H1 #11     N3 #6       3.298   -0.027    0.063   -0.090    0.000  3.489  0.031 
 H1 #11     O1 #7       3.120   -0.023    0.090   -0.113    0.000  3.368  0.034 
 H1 #11     O2 #8       2.684    0.219    0.520   -0.301    0.000  3.368  0.034 
 H1 #11     O3 #9       3.113   -0.023    0.092   -0.115    0.000  3.368  0.034 
 H2 #12     C1 #1       2.642    0.630    1.060   -0.431    0.000  3.633  0.027 
 H2 #12     N1 #4       3.476   -0.029    0.041   -0.070    0.000  3.563  0.030 
 H2 #12     N3 #6       2.384    1.422    2.150   -0.728    0.000  3.489  0.031 
 H2 #12     O1 #7       3.646   -0.029    0.012   -0.041    0.000  3.368  0.034 
 H2 #12     O2 #8       2.655    0.261    0.583   -0.322    0.000  3.368  0.034 
 H2 #12     O3 #9       3.250   -0.033    0.054   -0.087    0.000  3.368  0.034 
 H2 #12     H1 #11      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H3 #13     C1 #1       2.713    0.453    0.816   -0.364    0.000  3.633  0.027 
 H3 #13     N1 #4       2.736    0.336    0.665   -0.329    0.000  3.563  0.030 
 H3 #13     N3 #6       3.024    0.023    0.182   -0.158    0.000  3.489  0.031 
 H3 #13     O1 #7       3.117   -0.023    0.091   -0.114    0.000  3.368  0.034 
 H3 #13     O2 #8       3.369   -0.034    0.034   -0.069    0.000  3.368  0.034 
 H3 #13     O3 #9       2.630    0.304    0.647   -0.343    0.000  3.368  0.034 
 H3 #13     H1 #11      3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H4 #14     C1 #1       2.371    0.862    1.416   -0.554   41.942  3.299  0.033 
 H4 #14     C3 #3       2.876    0.011    0.166   -0.154    3.792  3.276  0.033 
 H4 #14     O1 #7       1.882    0.268    0.499   -0.231  -69.604  2.494  0.019 
 H4 #14     H1 #11      2.865   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H4 #14     H3 #13      2.760   -0.021    0.024   -0.046    0.000  2.792  0.021 
 H5 #15     C1 #1       3.358   -0.032    0.026   -0.058   29.797  3.299  0.033 
 H5 #15     C3 #3       2.592    0.236    0.538   -0.302    4.199  3.276  0.033 
 H5 #15     N2 #5       2.522   -0.017    0.024   -0.041   43.058  2.582  0.017 
 H5 #15     O3 #9       1.836    0.370    0.641   -0.272  -50.167  2.494  0.019 
 H5 #15     H1 #11      2.660   -0.019    0.039   -0.058    0.000  2.792  0.021 
 H5 #15     H3 #13      2.720   -0.021    0.029   -0.050    0.000  2.792  0.021 
 H6 #16     C1 #1       2.942   -0.002    0.136   -0.138   33.934  3.299  0.033 
 H6 #16     C3 #3       3.375   -0.032    0.022   -0.054    3.239  3.276  0.033 
 H6 #16     H1 #11      2.293    0.076    0.228   -0.152    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOXZOF

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    N1 #2         9    C1 #3         3    C2 #4        20
 C21 #5       37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C61 #10      37    H1 #11       21    H2 #12        5
 H2_ #13       5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -O-    N1 #2       N=C    C1 #3       C=N    C2 #4       CR4R
 C21 #5      CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C61 #10     CB     H1 #11      HO     H2 #12      HC  
 H2_ #13     HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.337    N1 #2     -0.513    C1 #3      0.311    C2 #4      0.161
 C21 #5    -0.108    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    C61 #10    0.086    H1 #11     0.400    H2 #12     0.000
 H2_ #13    0.000    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C21 #5     0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C61 #10    0.000    H1 #11     0.000    H2 #12     0.000
 H2_ #13    0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.56067
 
 Bond Stretching          1.60539
 Angle Bending           25.23707
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.22448
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.30551
     Total Torsion       -0.30551
 Nonbonded
     vdW Repulsion       29.12329
     vdW Attraction     -13.71697
     Net vdW             15.40632
 Electrostatic           24.84188
 
     RMS gradient =  2.21E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #2          6    9     0      1.399    1.395    0.004     0.006     4.491
 O1 #1      H1 #11         6   21     0      0.975    0.972    0.003     0.006     7.794
 N1 #2      C1 #3          9    3     0      1.285    1.290   -0.005     0.021    10.077
 C1 #3      C2 #4          3   20     0      1.538    1.530    0.008     0.015     3.298
 C1 #3      C61 #10        3   37     1      1.423    1.457   -0.034     0.389     4.488
 C2 #4      C21 #5        20   37     0      1.511    1.516   -0.005     0.006     3.740
 C2 #4      H2 #12        20    5     0      1.094    1.093    0.001     0.000     4.852
 C2 #4      H2_ #13       20    5     0      1.094    1.093    0.001     0.000     4.852
 C21 #5     C3 #6         37   37     0      1.372    1.374   -0.002     0.001     5.573
 C21 #5     C61 #10       37   37     0      1.378    1.374    0.004     0.006     5.573
 C3 #6      C4 #7         37   37     0      1.403    1.374    0.029     0.308     5.573
 C3 #6      H3 #14        37    5     0      1.084    1.084    0.000     0.000     5.306
 C4 #7      C5 #8         37   37     0      1.415    1.374    0.041     0.634     5.573
 C4 #7      H4 #15        37    5     0      1.089    1.084    0.005     0.008     5.306
 C5 #8      C6 #9         37   37     0      1.396    1.374    0.022     0.185     5.573
 C5 #8      H5 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #9      C61 #10       37   37     0      1.368    1.374   -0.006     0.014     5.573
 C6 #9      H6 #17        37    5     0      1.082    1.084   -0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     1.6054


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1     9    6   21    0     102.214    101.592      0.622      0.009      1.115
 O1   N1 #2      C1     6    9    3    0     110.275    106.872      3.403      0.391      1.579
 N1   C1 #3      C2     9    3   20    0     131.873    120.437     11.436      2.509      0.951
 N1   C1 #3      C61    9    3   37    1     137.323    119.569     17.754      6.035      0.997
 C2   C1 #3      C61   20    3   37    7      90.805     89.733      1.072      0.032      1.282
 C1   C2 #4      C21    3   20   37    4      83.070     85.619     -2.549      0.200      1.382
 C1   C2 #4      H2     3   20    5    0     114.026    112.989      1.037      0.015      0.624
 C1   C2 #4      H2_    3   20    5    0     114.029    112.989      1.040      0.015      0.624
 C21  C2 #4      H2    37   20    5    0     116.829    115.670      1.159      0.016      0.552
 C21  C2 #4      H2_   37   20    5    0     116.830    115.670      1.160      0.016      0.552
 H2   C2 #4      H2_    5   20    5    0     109.883    109.107      0.776      0.006      0.439
 C2   C21 #5     C3    20   37   37    0     145.797    129.614     16.183      3.789      0.744
 C2   C21 #5     C61   20   37   37    4      93.731     93.425      0.306      0.002      1.217
 C3   C21 #5     C61   37   37   37    0     120.471    119.977      0.494      0.004      0.669
 C21  C3 #6      C4    37   37   37    0     117.001    119.977     -2.976      0.133      0.669
 C21  C3 #6      H3    37   37    5    0     121.719    120.571      1.148      0.016      0.563
 C4   C3 #6      H3    37   37    5    0     121.280    120.571      0.709      0.006      0.563
 C3   C4 #7      C5    37   37   37    0     121.291    119.977      1.314      0.025      0.669
 C3   C4 #7      H4    37   37    5    0     119.508    120.571     -1.063      0.014      0.563
 C5   C4 #7      H4    37   37    5    0     119.200    120.571     -1.371      0.023      0.563
 C4   C5 #8      C6    37   37   37    0     120.821    119.977      0.844      0.010      0.669
 C4   C5 #8      H5    37   37    5    0     119.429    120.571     -1.142      0.016      0.563
 C6   C5 #8      H5    37   37    5    0     119.750    120.571     -0.821      0.008      0.563
 C5   C6 #9      C61   37   37   37    0     115.415    119.977     -4.562      0.315      0.669
 C5   C6 #9      H6    37   37    5    0     122.580    120.571      2.009      0.049      0.563
 C61  C6 #9      H6    37   37    5    0     122.006    120.571      1.435      0.025      0.563
 C1   C61 #10    C21    3   37   37    7      92.393     90.784      1.609      0.074      1.320
 C1   C61 #10    C6     3   37   37    1     142.606    114.475     28.131     11.125      0.798
 C21  C61 #10    C6    37   37   37    0     125.001    119.977      5.024      0.357      0.669

     TOTAL ANGLE STRAIN ENERGY =    25.2371


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1     9    6   21    0     102.214      0.622      0.004      0.002      0.300
 H1   O1 #1      N1    21    6    9    0     102.214      0.622      0.003      0.001      0.100
 O1   N1 #2      C1     6    9    3    0     110.275      3.403      0.004      0.011      0.300
 C1   N1 #2      O1     3    9    6    0     110.275      3.403     -0.005     -0.014      0.300
 N1   C1 #3      C2     9    3   20    0     131.873     11.436     -0.005     -0.046      0.300
 C2   C1 #3      N1    20    3    9    0     131.873     11.436      0.008      0.069      0.300
 N1   C1 #3      C61    9    3   37    2     137.323     17.754     -0.005     -0.071      0.300
 C61  C1 #3      N1    37    3    9    2     137.323     17.754     -0.034     -0.449      0.300
 C2   C1 #3      C61   20    3   37   10      90.805      1.072      0.008      0.006      0.300
 C61  C1 #3      C2    37    3   20   10      90.805      1.072     -0.034     -0.027      0.300
 C1   C2 #4      C21    3   20   37    4      83.070     -2.549      0.008     -0.015      0.300
 C21  C2 #4      C1    37   20    3    4      83.070     -2.549     -0.005      0.009      0.300
 C1   C2 #4      H2     3   20    5    0     114.026      1.037      0.008     -0.001     -0.049
 H2   C2 #4      C1     5   20    3    0     114.026      1.037      0.001      0.000      0.171
 C1   C2 #4      H2_    3   20    5    0     114.029      1.040      0.008     -0.001     -0.049
 H2_  C2 #4      C1     5   20    3    0     114.029      1.040      0.001      0.000      0.171
 C21  C2 #4      H2    37   20    5    0     116.829      1.159     -0.005     -0.004      0.300
 H2   C2 #4      C21    5   20   37    0     116.829      1.159      0.001      0.000      0.100
 C21  C2 #4      H2_   37   20    5    0     116.830      1.160     -0.005     -0.004      0.300
 H2_  C2 #4      C21    5   20   37    0     116.830      1.160      0.001      0.000      0.100
 H2   C2 #4      H2_    5   20    5    0     109.883      0.776      0.001      0.000      0.182
 H2_  C2 #4      H2     5   20    5    0     109.883      0.776      0.001      0.000      0.182
 C2   C21 #5     C3    20   37   37    0     145.797     16.183     -0.005     -0.058      0.300
 C3   C21 #5     C2    37   37   20    0     145.797     16.183     -0.002     -0.021      0.300
 C2   C21 #5     C61   20   37   37    4      93.731      0.306     -0.005     -0.001      0.300
 C61  C21 #5     C2    37   37   20    4      93.731      0.306      0.004      0.001      0.300
 C3   C21 #5     C61   37   37   37    0     120.471      0.494     -0.002      0.001     -0.411
 C61  C21 #5     C3    37   37   37    0     120.471      0.494      0.004     -0.002     -0.411
 C21  C3 #6      C4    37   37   37    0     117.001     -2.976     -0.002     -0.005     -0.411
 C4   C3 #6      C21   37   37   37    0     117.001     -2.976      0.029      0.088     -0.411
 C21  C3 #6      H3    37   37    5    0     121.719      1.148     -0.002     -0.001      0.250
 H3   C3 #6      C21    5   37   37    0     121.719      1.148      0.000      0.000      0.279
 C4   C3 #6      H3    37   37    5    0     121.280      0.709      0.029      0.013      0.250
 H3   C3 #6      C4     5   37   37    0     121.280      0.709      0.000      0.000      0.279
 C3   C4 #7      C5    37   37   37    0     121.291      1.314      0.029     -0.039     -0.411
 C5   C4 #7      C3    37   37   37    0     121.291      1.314      0.041     -0.056     -0.411
 C3   C4 #7      H4    37   37    5    0     119.508     -1.063      0.029     -0.019      0.250
 H4   C4 #7      C3     5   37   37    0     119.508     -1.063      0.005     -0.003      0.279
 C5   C4 #7      H4    37   37    5    0     119.200     -1.371      0.041     -0.036      0.250
 H4   C4 #7      C5     5   37   37    0     119.200     -1.371      0.005     -0.004      0.279
 C4   C5 #8      C6    37   37   37    0     120.821      0.844      0.041     -0.036     -0.411
 C6   C5 #8      C4    37   37   37    0     120.821      0.844      0.022     -0.019     -0.411
 C4   C5 #8      H5    37   37    5    0     119.429     -1.142      0.041     -0.030      0.250
 H5   C5 #8      C4     5   37   37    0     119.429     -1.142      0.004     -0.003      0.279
 C6   C5 #8      H5    37   37    5    0     119.750     -0.821      0.022     -0.011      0.250
 H5   C5 #8      C6     5   37   37    0     119.750     -0.821      0.004     -0.002      0.279
 C5   C6 #9      C61   37   37   37    0     115.415     -4.562      0.022      0.103     -0.411
 C61  C6 #9      C5    37   37   37    0     115.415     -4.562     -0.006     -0.027     -0.411
 C5   C6 #9      H6    37   37    5    0     122.580      2.009      0.022      0.028      0.250
 H6   C6 #9      C5     5   37   37    0     122.580      2.009     -0.002     -0.003      0.279
 C61  C6 #9      H6    37   37    5    0     122.006      1.435     -0.006     -0.005      0.250
 H6   C6 #9      C61    5   37   37    0     122.006      1.435     -0.002     -0.002      0.279
 C1   C61 #10    C21    3   37   37    9      92.393      1.609     -0.034     -0.041      0.300
 C21  C61 #10    C1    37   37    3    9      92.393      1.609      0.004      0.005      0.300
 C1   C61 #10    C6     3   37   37    1     142.606     28.131     -0.034     -0.424      0.179
 C6   C61 #10    C1    37   37    3    1     142.606     28.131     -0.006     -0.089      0.217
 C21  C61 #10    C6    37   37   37    0     125.001      5.024      0.004     -0.020     -0.411
 C6   C61 #10    C21   37   37   37    0     125.001      5.024     -0.006      0.030     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.2245


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C61 #10        9  3 20 37         0.000       0.000      0.130
 N1   C1   C61  C2 #4          9  3 37 20         0.000       0.000      0.130
 C2   C1   C61  N1 #2         20  3 37  9         0.000       0.000      0.130
 C2   C21  C3   C61 #10       20 37 37 37         0.000       0.000      0.035
 C2   C21  C61  C3 #6         20 37 37 37         0.000       0.000      0.035
 C3   C21  C61  C2 #4         37 37 37 20         0.000       0.000      0.035
 C21  C3   C4   H3 #14        37 37 37  5         0.000       0.000      0.015
 C21  C3   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C21 #5        37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #16        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C61  H6 #17        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C61 #10       37 37  5 37         0.000       0.000      0.015
 C61  C6   H6   C5 #8         37 37  5 37         0.000       0.000      0.015
 C1   C61  C21  C6 #9          3 37 37 37         0.000       0.000      0.027
 C1   C61  C6   C21 #5         3 37 37 37         0.000       0.000      0.027
 C21  C61  C6   C1 #3         37 37 37  3         0.000       0.000      0.027

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #2      C1 #3      C2        6   9   3  20     0    -179.998     0.000   0.000  16.000   0.000
 O1   N1 #2      C1 #3      C61       6   9   3  37     0      -0.009     0.000   0.000  16.000   0.000
 N1   C1 #3      C2 #4      C21       9   3  20  37     0     179.995     0.000   0.000   0.000  -0.300
 N1   C1 #3      C2 #4      H2        9   3  20   5     0     -63.672    -0.003   0.000   0.000  -0.300
 N1   C1 #3      C2 #4      H2_       9   3  20   5     0      63.660    -0.003   0.000   0.000  -0.300
 N1   C1 #3      C61 #10    C21       9   3  37  37     1    -179.994     0.000   0.000   2.500   0.000
 N1   C1 #3      C61 #10    C6        9   3  37  37     1       0.009     0.000   0.000   2.500   0.000
 C1   N1 #2      O1 #1      H1        3   9   6  21     0    -179.995     0.000   0.000   3.600   0.000
 C1   C2 #4      C21 #5     C3        3  20  37  37     0     180.000     0.000   0.000   0.000   0.000
 C1   C2 #4      C21 #5     C61       3  20  37  37     4      -0.002     0.000   0.000   0.000   0.000
 C1   C61 #10    C21 #5     C2        3  37  37  20     4       0.002     0.000   0.000   6.000   0.000
 C1   C61 #10    C21 #5     C3        3  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C1   C61 #10    C6 #9      C5        3  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 C1   C61 #10    C6 #9      H6        3  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 C2   C1 #3      C61 #10    C21      20   3  37  37     4      -0.002     0.000   0.000   1.800   0.000
 C2   C1 #3      C61 #10    C6       20   3  37  37     1    -179.999     0.000   0.000   2.500   0.000
 C2   C21 #5     C3 #6      C4       20  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C2   C21 #5     C3 #6      H3       20  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C2   C21 #5     C61 #10    C6       20  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C21  C2 #4      C1 #3      C61      37  20   3  37     4       0.002    -0.300   0.000   0.000  -0.300
 C21  C3 #6      C4 #7      C5       37  37  37  37     0      -0.006     0.000   0.000   7.000   0.000
 C21  C3 #6      C4 #7      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C21  C61 #10    C6 #9      C5       37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C21  C61 #10    C6 #9      H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C3   C21 #5     C2 #4      H2       37  37  20   5     0      66.537     0.000   0.000   0.000   0.000
 C3   C21 #5     C2 #4      H2_      37  37  20   5     0     -66.535     0.000   0.000   0.000   0.000
 C3   C21 #5     C61 #10    C6       37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C4   C3 #6      C21 #5     C61      37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C61      37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H6       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H3       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C61  C1 #3      C2 #4      H2       37   3  20   5     2     116.335     0.000   0.000   0.000   0.000
 C61  C1 #3      C2 #4      H2_      37   3  20   5     2    -116.333     0.000   0.000   0.000   0.000
 C61  C21 #5     C2 #4      H2       37  37  20   5     0    -113.464     0.000   0.000   0.000   0.000
 C61  C21 #5     C2 #4      H2_      37  37  20   5     0     113.464     0.000   0.000   0.000   0.000
 C61  C21 #5     C3 #6      H3       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C61  C6 #9      C5 #8      H5       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 H3   C3 #6      C4 #7      H4        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H4   C4 #7      C5 #8      H5        5  37  37   5     0      -0.007     0.000   0.000   7.000   0.000
 H5   C5 #8      C6 #9      H6        5  37  37   5     0       0.005     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.3055


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    40.248    15.406    29.123   -13.717    24.842     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       3.723   -0.068    0.080   -0.148   -3.582  3.771  0.068 
 C21 #5     O1 #1       4.015   -0.062    0.049   -0.110    2.973  3.936  0.063 
 C21 #5     N1 #2       3.307    0.228    0.696   -0.469    4.111  4.015  0.066 
 C3 #6      C1 #3       3.367    0.237    0.715   -0.478   -3.398  4.095  0.067 
 C4 #7      C1 #3       4.031   -0.067    0.082   -0.148   -3.794  4.095  0.067 
 C4 #7      C2 #4       3.876   -0.059    0.125   -0.184   -1.532  4.075  0.067 
 C5 #8      C1 #3       3.757   -0.038    0.197   -0.235   -3.050  4.095  0.067 
 C5 #8      C2 #4       4.152   -0.065    0.052   -0.118   -1.909  4.075  0.067 
 C5 #8      C21 #5      2.761    4.454    6.455   -2.001    1.435  4.193  0.068 
 C6 #9      O1 #1       3.212    0.259    0.729   -0.470    5.147  3.936  0.063 
 C6 #9      N1 #2       3.455    0.068    0.421   -0.353    5.468  4.015  0.066 
 C6 #9      C2 #4       3.467    0.101    0.481   -0.380   -1.710  4.075  0.067 
 C6 #9      C3 #6       2.859    3.159    4.762   -1.603    1.926  4.193  0.068 
 C61 #10    O1 #1       2.837    1.592    2.631   -1.040   -2.506  3.936  0.063 
 C61 #10    C4 #7       2.708    5.319    7.578   -2.259   -1.167  4.193  0.068 
 H1 #11     C1 #3       2.977   -0.010    0.118   -0.128   10.228  3.299  0.033 
 H2 #12     N1 #2       3.022    0.024    0.183   -0.159    0.000  3.489  0.031 
 H2 #12     C3 #6       3.287    0.019    0.143   -0.125    0.000  3.793  0.025 
 H2 #12     C61 #10     2.881    0.323    0.615   -0.292    0.000  3.793  0.025 
 H2_ #13    N1 #2       3.022    0.024    0.183   -0.159    0.000  3.489  0.031 
 H2_ #13    C3 #6       3.287    0.019    0.143   -0.125    0.000  3.793  0.025 
 H2_ #13    C61 #10     2.881    0.323    0.616   -0.292    0.000  3.793  0.025 
 H3 #14     C2 #4       3.193    0.002    0.124   -0.122    1.855  3.599  0.028 
 H3 #14     C5 #8       3.443   -0.010    0.082   -0.092   -1.604  3.793  0.025 
 H3 #14     C6 #9       3.943   -0.023    0.015   -0.038   -1.871  3.793  0.025 
 H3 #14     C61 #10     3.380   -0.001    0.103   -0.104    0.939  3.793  0.025 
 H4 #15     C21 #5      3.357    0.003    0.112   -0.109   -1.184  3.793  0.025 
 H4 #15     C6 #9       3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H4 #15     C61 #10     3.797   -0.025    0.024   -0.049    1.116  3.793  0.025 
 H4 #15     H3 #14      2.502    0.044    0.175   -0.132    2.196  2.970  0.022 
 H5 #16     C21 #5      3.848   -0.024    0.020   -0.045   -1.380  3.793  0.025 
 H5 #16     C3 #6       3.432   -0.009    0.086   -0.094   -1.609  3.793  0.025 
 H5 #16     C61 #10     3.335    0.007    0.121   -0.114    0.951  3.793  0.025 
 H5 #16     H4 #15      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H6 #17     O1 #1       2.832    0.052    0.252   -0.201   -5.825  3.325  0.035 
 H6 #17     N1 #2       3.510   -0.031    0.029   -0.060   -7.178  3.489  0.031 
 H6 #17     C1 #3       3.073    0.050    0.213   -0.163    3.718  3.633  0.027 
 H6 #17     C21 #5      3.413   -0.006    0.092   -0.098   -1.165  3.793  0.025 
 H6 #17     C3 #6       3.941   -0.023    0.015   -0.038   -1.872  3.793  0.025 
 H6 #17     C4 #7       3.440   -0.010    0.083   -0.093   -1.605  3.793  0.025 
 H6 #17     H5 #16      2.519    0.036    0.162   -0.126    2.182  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOZFON
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 F1 #1        11    F2 #2        11    O1 #3         7    O2 #4        32
 O3 #5        32    N1 #6        10    N2 #7        34    N3 #8        45
 C1 #9         3    C2 #10        1    C3 #11        1    C4 #12        1
 H2 #13       36    H31 #14       5    H32 #15       5    H33 #16       5
 H41 #17       5    H42 #18       5    H43 #19       5    H1 #20       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 F1 #1       F      F2 #2       F      O1 #3       O=CN   O2 #4       O2N 
 O3 #5       O2N    N1 #6       NC=O   N2 #7       NR+    N3 #8       NO2 
 C1 #9       C=ON   C2 #10      CR     C3 #11      CR     C4 #12      CR  
 H2 #13      HNR+   H31 #14     HC     H32 #15     HC     H33 #16     HC  
 H41 #17     HC     H42 #18     HC     H43 #19     HC     H1 #20      HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 F1 #1     -0.340    F2 #2     -0.340    O1 #3     -0.570    O2 #4     -0.520
 O3 #5     -0.520    N1 #6     -0.183    N2 #7     -0.703    N3 #8      0.800
 C1 #9      0.569    C2 #10     0.981    C3 #11     0.503    C4 #12     0.503
 H2 #13     0.450    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H1 #20     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 F1 #1      0.000    F2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    N1 #6      0.000    N2 #7      1.000    N3 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 H2 #13     0.000    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H1 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    167.54961
 
 Bond Stretching          2.81489
 Angle Bending            7.92994
 Out-of-Plane Bending    -0.81186
 Stretch-Bend             1.23479
 Bond Torsion
     Rotatable Bonds      4.63412
     Ring Bonds           0.00000
     Total Torsion        4.63412
 Nonbonded
     vdW Repulsion       27.42578
     vdW Attraction     -16.43928
     Net vdW             10.98651
 Electrostatic          140.76123
 
     RMS gradient =  2.51E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 F1 #1      C2 #10        11    1     0      1.363    1.360    0.003     0.003     6.011
 F2 #2      C2 #10        11    1     0      1.353    1.360   -0.007     0.019     6.011
 O1 #3      C1 #9          7    3     0      1.233    1.222    0.011     0.112    12.950
 O2 #4      N3 #8         32   45     0      1.236    1.233    0.003     0.008     9.420
 O3 #5      N3 #8         32   45     0      1.247    1.233    0.014     0.136     9.420
 N1 #6      N2 #7         10   34     0      1.446    1.375    0.071     1.256     3.960
 N1 #6      C1 #9         10    3     0      1.406    1.369    0.037     0.534     5.829
 N1 #6      H1 #20        10   28     0      1.027    1.015    0.012     0.068     6.663
 N2 #7      C3 #11        34    1     0      1.496    1.480    0.016     0.071     3.844
 N2 #7      C4 #12        34    1     0      1.500    1.480    0.020     0.102     3.844
 N2 #7      H2 #13        34   36     0      1.045    1.028    0.017     0.126     6.163
 N3 #8      C2 #10        45    1     0      1.509    1.480    0.029     0.214     3.844
 C1 #9      C2 #10         3    1     0      1.516    1.492    0.024     0.167     4.190
 C3 #11     H31 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #11     H32 #15        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #11     H33 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #12     H41 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #12     H42 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #12     H43 #19        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.8149


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #6      C1    34   10    3    0     114.345    112.201      2.144      0.124      1.251
 N2   N1 #6      H1    34   10   28    0     118.350    113.000      5.350      0.457      0.757
 C1   N1 #6      H1     3   10   28    0     120.763    120.277      0.486      0.003      0.575
 N1   N2 #7      C3    10   34    1    0     107.614    104.291      3.323      0.328      1.388
 N1   N2 #7      C4    10   34    1    0     108.497    104.291      4.206      0.522      1.388
 N1   N2 #7      H2    10   34   36    0     107.430    108.000     -0.570      0.006      0.828
 C3   N2 #7      C4     1   34    1    0     115.298    112.251      3.047      0.172      0.862
 C3   N2 #7      H2     1   34   36    0     108.926    111.206     -2.280      0.067      0.576
 C4   N2 #7      H2     1   34   36    0     108.804    111.206     -2.402      0.074      0.576
 O2   N3 #8      O3    32   45   32    0     124.923    128.036     -3.113      0.318      1.467
 O2   N3 #8      C2    32   45    1    0     119.385    118.182      1.203      0.040      1.260
 O3   N3 #8      C2    32   45    1    0     115.676    118.182     -2.506      0.176      1.260
 O1   C1 #9      N1     7    3   10    0     119.197    127.152     -7.955      1.328      0.907
 O1   C1 #9      C2     7    3    1    0     126.052    124.410      1.642      0.055      0.938
 N1   C1 #9      C2    10    3    1    0     114.730    112.735      1.995      0.085      0.984
 F1   C2 #10     F2    11    1   11    0     108.672    106.081      2.591      0.237      1.638
 F1   C2 #10     N3    11    1   45    0     104.890    100.991      3.899      0.502      1.550
 F1   C2 #10     C1    11    1    3    0     112.982    110.328      2.654      0.180      1.189
 F2   C2 #10     N3    11    1   45    0     108.214    100.991      7.223      1.683      1.550
 F2   C2 #10     C1    11    1    3    0     115.952    110.328      5.624      0.792      1.189
 N3   C2 #10     C1    45    1    3    0     105.399    104.281      1.118      0.033      1.221
 N2   C3 #11     H31   34    1    5    0     107.658    106.224      1.434      0.039      0.872
 N2   C3 #11     H32   34    1    5    0     108.297    106.224      2.073      0.081      0.872
 N2   C3 #11     H33   34    1    5    0     108.965    106.224      2.741      0.141      0.872
 H31  C3 #11     H32    5    1    5    0     109.936    108.836      1.100      0.014      0.516
 H31  C3 #11     H33    5    1    5    0     110.680    108.836      1.844      0.038      0.516
 H32  C3 #11     H33    5    1    5    0     111.201    108.836      2.365      0.062      0.516
 N2   C4 #12     H41   34    1    5    0     108.942    106.224      2.718      0.139      0.872
 N2   C4 #12     H42   34    1    5    0     108.293    106.224      2.069      0.081      0.872
 N2   C4 #12     H43   34    1    5    0     107.590    106.224      1.366      0.035      0.872
 H41  C4 #12     H42    5    1    5    0     111.236    108.836      2.400      0.064      0.516
 H41  C4 #12     H43    5    1    5    0     110.706    108.836      1.870      0.039      0.516
 H42  C4 #12     H43    5    1    5    0     109.965    108.836      1.129      0.014      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.9299


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #6      C1    34   10    3    0     114.345      2.144      0.071      0.115      0.300
 C1   N1 #6      N2     3   10   34    0     114.345      2.144      0.037      0.060      0.300
 N2   N1 #6      H1    34   10   28    0     118.350      5.350      0.071      0.287      0.300
 H1   N1 #6      N2    28   10   34    0     118.350      5.350      0.012      0.016      0.100
 C1   N1 #6      H1     3   10   28    0     120.763      0.486      0.037      0.006      0.137
 H1   N1 #6      C1    28   10    3    0     120.763      0.486      0.012      0.001      0.066
 N1   N2 #7      C3    10   34    1    0     107.614      3.323      0.071      0.178      0.300
 C3   N2 #7      N1     1   34   10    0     107.614      3.323      0.016      0.041      0.300
 N1   N2 #7      C4    10   34    1    0     108.497      4.206      0.071      0.226      0.300
 C4   N2 #7      N1     1   34   10    0     108.497      4.206      0.020      0.062      0.300
 N1   N2 #7      H2    10   34   36    0     107.430     -0.570      0.071     -0.031      0.300
 H2   N2 #7      N1    36   34   10    0     107.430     -0.570      0.017     -0.002      0.100
 C3   N2 #7      C4     1   34    1    0     115.298      3.047      0.016      0.025      0.202
 C4   N2 #7      C3     1   34    1    0     115.298      3.047      0.020      0.030      0.202
 C3   N2 #7      H2     1   34   36    0     108.926     -2.280      0.016     -0.015      0.160
 H2   N2 #7      C3    36   34    1    0     108.926     -2.280      0.017      0.001     -0.009
 C4   N2 #7      H2     1   34   36    0     108.804     -2.402      0.020     -0.019      0.160
 H2   N2 #7      C4    36   34    1    0     108.804     -2.402      0.017      0.001     -0.009
 O2   N3 #8      O3    32   45   32    0     124.923     -3.113      0.003     -0.008      0.300
 O3   N3 #8      O2    32   45   32    0     124.923     -3.113      0.014     -0.034      0.300
 O2   N3 #8      C2    32   45    1    0     119.385      1.203      0.003      0.003      0.300
 C2   N3 #8      O2     1   45   32    0     119.385      1.203      0.029      0.026      0.300
 O3   N3 #8      C2    32   45    1    0     115.676     -2.506      0.014     -0.027      0.300
 C2   N3 #8      O3     1   45   32    0     115.676     -2.506      0.029     -0.054      0.300
 O1   C1 #9      N1     7    3   10    0     119.197     -7.955      0.011     -0.171      0.771
 N1   C1 #9      O1    10    3    7    0     119.197     -7.955      0.037     -0.261      0.353
 O1   C1 #9      C2     7    3    1    0     126.052      1.642      0.011      0.039      0.856
 C2   C1 #9      O1     1    3    7    0     126.052      1.642      0.024      0.015      0.154
 N1   C1 #9      C2    10    3    1    0     114.730      1.995      0.037      0.136      0.732
 C2   C1 #9      N1     1    3   10    0     114.730      1.995      0.024      0.027      0.223
 F1   C2 #10     F2    11    1   11    0     108.672      2.591      0.003      0.010      0.586
 F2   C2 #10     F1    11    1   11    0     108.672      2.591     -0.007     -0.025      0.586
 F1   C2 #10     N3    11    1   45    0     104.890      3.899      0.003      0.007      0.300
 N3   C2 #10     F1    45    1   11    0     104.890      3.899      0.029      0.084      0.300
 F1   C2 #10     C1    11    1    3    0     112.982      2.654      0.003      0.005      0.300
 C1   C2 #10     F1     3    1   11    0     112.982      2.654      0.024      0.048      0.300
 F2   C2 #10     N3    11    1   45    0     108.214      7.223     -0.007     -0.036      0.300
 N3   C2 #10     F2    45    1   11    0     108.214      7.223      0.029      0.156      0.300
 F2   C2 #10     C1    11    1    3    0     115.952      5.624     -0.007     -0.028      0.300
 C1   C2 #10     F2     3    1   11    0     115.952      5.624      0.024      0.102      0.300
 N3   C2 #10     C1    45    1    3    0     105.399      1.118      0.029      0.024      0.300
 C1   C2 #10     N3     3    1   45    0     105.399      1.118      0.024      0.020      0.300
 N2   C3 #11     H31   34    1    5    0     107.658      1.434      0.016      0.020      0.342
 H31  C3 #11     N2     5    1   34    0     107.658      1.434      0.000      0.000     -0.003
 N2   C3 #11     H32   34    1    5    0     108.297      2.073      0.016      0.029      0.342
 H32  C3 #11     N2     5    1   34    0     108.297      2.073      0.001      0.000     -0.003
 N2   C3 #11     H33   34    1    5    0     108.965      2.741      0.016      0.038      0.342
 H33  C3 #11     N2     5    1   34    0     108.965      2.741      0.001      0.000     -0.003
 H31  C3 #11     H32    5    1    5    0     109.936      1.100      0.000      0.000      0.115
 H32  C3 #11     H31    5    1    5    0     109.936      1.100      0.001      0.000      0.115
 H31  C3 #11     H33    5    1    5    0     110.680      1.844      0.000      0.000      0.115
 H33  C3 #11     H31    5    1    5    0     110.680      1.844      0.001      0.000      0.115
 H32  C3 #11     H33    5    1    5    0     111.201      2.365      0.001      0.000      0.115
 H33  C3 #11     H32    5    1    5    0     111.201      2.365      0.001      0.001      0.115
 N2   C4 #12     H41   34    1    5    0     108.942      2.718      0.020      0.046      0.342
 H41  C4 #12     N2     5    1   34    0     108.942      2.718      0.001      0.000     -0.003
 N2   C4 #12     H42   34    1    5    0     108.293      2.069      0.020      0.035      0.342
 H42  C4 #12     N2     5    1   34    0     108.293      2.069      0.001      0.000     -0.003
 N2   C4 #12     H43   34    1    5    0     107.590      1.366      0.020      0.023      0.342
 H43  C4 #12     N2     5    1   34    0     107.590      1.366      0.000      0.000     -0.003
 H41  C4 #12     H42    5    1    5    0     111.236      2.400      0.001      0.000      0.115
 H42  C4 #12     H41    5    1    5    0     111.236      2.400      0.001      0.000      0.115
 H41  C4 #12     H43    5    1    5    0     110.706      1.870      0.001      0.000      0.115
 H43  C4 #12     H41    5    1    5    0     110.706      1.870      0.000      0.000      0.115
 H42  C4 #12     H43    5    1    5    0     109.965      1.129      0.001      0.000      0.115
 H43  C4 #12     H42    5    1    5    0     109.965      1.129      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2348


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   H1 #20        34 10  3 28       -24.496      -0.263     -0.020
 N2   N1   H1   C1 #9         34 10 28  3        25.420      -0.283     -0.020
 C1   N1   H1   N2 #7          3 10 28 34       -26.080      -0.298     -0.020
 O2   N3   O3   C2 #10        32 45 32  1        -1.297       0.006      0.150
 O2   N3   C2   O3 #5         32 45  1 32         1.220       0.005      0.150
 O3   N3   C2   O2 #4         32 45  1 32        -1.180       0.005      0.150
 O1   C1   N1   C2 #10         7  3 10  1         1.426       0.006      0.129
 O1   C1   C2   N1 #6          7  3  1 10        -1.540       0.007      0.129
 N1   C1   C2   O1 #3         10  3  1  7         1.371       0.005      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8119


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 F1   C2 #10     N3 #8      O2       11   1  45  32     0     117.793     0.100   0.000   0.000   0.100
 F1   C2 #10     N3 #8      O3       11   1  45  32     0     -63.561     0.001   0.000   0.000   0.100
 F1   C2 #10     C1 #9      O1       11   1   3   7     0    -154.231     0.232   0.000   0.400   0.400
 F1   C2 #10     C1 #9      N1       11   1   3  10     0      27.465     0.255   0.000   0.400   0.300
 F2   C2 #10     N3 #8      O2       11   1  45  32     0       1.929     0.100   0.000   0.000   0.100
 F2   C2 #10     N3 #8      O3       11   1  45  32     0    -179.425     0.000   0.000   0.000   0.100
 F2   C2 #10     C1 #9      O1       11   1   3   7     0     -27.849     0.310   0.000   0.400   0.400
 F2   C2 #10     C1 #9      N1       11   1   3  10     0     153.846     0.198   0.000   0.400   0.300
 O1   C1 #9      N1 #6      N2        7   3  10  34     0      -9.440     0.161   0.000   6.000   0.000
 O1   C1 #9      N1 #6      H1        7   3  10  28     0    -160.588     0.483   1.435   4.975  -0.454
 O1   C1 #9      C2 #10     N3        7   3   1  45     0      91.796     0.618   0.000   0.400   0.400
 O2   N3 #8      C2 #10     C1       32  45   1   3     0    -122.716     0.099   0.000   0.000   0.100
 O3   N3 #8      C2 #10     C1       32  45   1   3     0      55.930     0.001   0.000   0.000   0.100
 N1   N2 #7      C3 #11     H31      10  34   1   5     0    -178.217     0.001   0.000   0.000   0.250
 N1   N2 #7      C3 #11     H32      10  34   1   5     0     -59.392     0.000   0.000   0.000   0.250
 N1   N2 #7      C3 #11     H33      10  34   1   5     0      61.699     0.000   0.000   0.000   0.250
 N1   N2 #7      C4 #12     H41      10  34   1   5     0     -61.525     0.000   0.000   0.000   0.250
 N1   N2 #7      C4 #12     H42      10  34   1   5     0      59.592     0.000   0.000   0.000   0.250
 N1   N2 #7      C4 #12     H43      10  34   1   5     0     178.412     0.000   0.000   0.000   0.250
 N1   C1 #9      C2 #10     N3       10   3   1  45     0     -86.509     0.521   0.000   0.400   0.300
 N2   N1 #6      C1 #9      C2       34  10   3   1     0     168.990     0.219   0.000   6.000   0.000
 C1   N1 #6      N2 #7      C3        3  10  34   1     0     127.957     0.000   0.000   0.000   0.000
 C1   N1 #6      N2 #7      C4        3  10  34   1     0    -106.664     0.000   0.000   0.000   0.000
 C1   N1 #6      N2 #7      H2        3  10  34  36     0      10.805     0.000   0.000   0.000   0.000
 C2   C1 #9      N1 #6      H1        1   3  10  28     0      17.841     1.328  -0.294   5.805   1.342
 C3   N2 #7      N1 #6      H1        1  34  10  28     0     -80.151     0.000   0.000   0.000   0.000
 C3   N2 #7      C4 #12     H41       1  34   1   5     0      59.209     0.000   0.000   0.000   0.247
 C3   N2 #7      C4 #12     H42       1  34   1   5     0    -179.674     0.000   0.000   0.000   0.247
 C3   N2 #7      C4 #12     H43       1  34   1   5     0     -60.854     0.000   0.000   0.000   0.247
 C4   N2 #7      N1 #6      H1        1  34  10  28     0      45.227     0.000   0.000   0.000   0.000
 C4   N2 #7      C3 #11     H31       1  34   1   5     0      60.570     0.000   0.000   0.000   0.247
 C4   N2 #7      C3 #11     H32       1  34   1   5     0     179.395     0.000   0.000   0.000   0.247
 C4   N2 #7      C3 #11     H33       1  34   1   5     0     -59.514     0.000   0.000   0.000   0.247
 H2   N2 #7      N1 #6      H1       36  34  10  28     0     162.696     0.000   0.000   0.000   0.000
 H2   N2 #7      C3 #11     H31      36  34   1   5     0     -62.044     0.001   0.000   0.000   0.259
 H2   N2 #7      C3 #11     H32      36  34   1   5     0      56.781     0.002   0.000   0.000   0.259
 H2   N2 #7      C3 #11     H33      36  34   1   5     0     177.872     0.001   0.000   0.000   0.259
 H2   N2 #7      C4 #12     H41      36  34   1   5     0    -178.112     0.001   0.000   0.000   0.259
 H2   N2 #7      C4 #12     H42      36  34   1   5     0     -56.996     0.002   0.000   0.000   0.259
 H2   N2 #7      C4 #12     H43      36  34   1   5     0      61.825     0.001   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =     4.6341


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   156.382    10.987    27.426   -16.439   140.761     4.634

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      F1 #1       3.537   -0.059    0.027   -0.086   13.454  3.287  0.070 
 O1 #3      F2 #2       2.892    0.020    0.341   -0.321   16.408  3.287  0.070 
 O2 #4      F1 #1       3.209   -0.058    0.124   -0.183   13.512  3.374  0.066 
 O2 #4      F2 #2       2.547    0.939    1.752   -0.813   16.954  3.374  0.066 
 O2 #4      O1 #3       3.873   -0.062    0.025   -0.087   25.088  3.559  0.076 
 O3 #5      F1 #1       2.727    0.326    0.851   -0.525   15.857  3.374  0.066 
 O3 #5      F2 #2       3.452   -0.064    0.049   -0.113   12.572  3.374  0.066 
 O3 #5      O1 #3       3.632   -0.074    0.058   -0.133   26.734  3.559  0.076 
 N1 #6      F1 #1       2.704    0.750    1.417   -0.667    5.627  3.568  0.055 
 N1 #6      F2 #2       3.630   -0.055    0.044   -0.099    4.211  3.568  0.055 
 N1 #6      O2 #4       4.294   -0.048    0.013   -0.061    7.274  3.767  0.072 
 N1 #6      O3 #5       2.924    0.695    1.441   -0.746   10.626  3.767  0.072 
 N2 #7      O1 #3       2.622    2.270    3.602   -1.331   37.347  3.717  0.070 
 N2 #7      O3 #5       3.925   -0.068    0.042   -0.110   30.538  3.767  0.072 
 N3 #8      O1 #3       3.191    0.152    0.573   -0.421  -35.032  3.805  0.067 
 N3 #8      N1 #6       3.130    0.527    1.190   -0.663  -11.464  3.962  0.072 
 N3 #8      N2 #7       4.277   -0.060    0.027   -0.087  -43.152  3.962  0.072 
 C1 #9      O2 #4       3.367    0.017    0.329   -0.312  -21.563  3.823  0.068 
 C1 #9      O3 #5       2.751    1.768    2.913   -1.145  -26.305  3.823  0.068 
 C2 #10     N2 #7       3.761   -0.065    0.116   -0.181  -45.078  3.914  0.070 
 C3 #11     O1 #3       3.725   -0.067    0.072   -0.138  -25.220  3.747  0.067 
 C3 #11     C1 #9       3.473    0.025    0.344   -0.319   20.230  3.961  0.068 
 C4 #12     O1 #3       3.563   -0.059    0.126   -0.185  -26.350  3.747  0.067 
 C4 #12     O3 #5       3.801   -0.069    0.068   -0.137  -22.556  3.795  0.069 
 C4 #12     N3 #8       4.506   -0.048    0.014   -0.062   29.324  3.984  0.070 
 C4 #12     C1 #9       3.311    0.166    0.600   -0.434   21.206  3.961  0.068 
 C4 #12     C2 #10      4.482   -0.045    0.013   -0.058   36.165  3.938  0.068 
 H2 #13     O1 #3       2.069    0.033    0.145   -0.112  -40.202  2.443  0.019 
 H2 #13     C1 #9       2.366    0.885    1.447   -0.562   26.399  3.299  0.033 
 H31 #14    N1 #6       3.315   -0.021    0.074   -0.095    0.000  3.563  0.030 
 H31 #14    C4 #12      2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H31 #14    H2 #13      2.407    0.020    0.131   -0.111    0.000  2.792  0.021 
 H32 #15    O1 #3       3.590   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H32 #15    N1 #6       2.590    0.686    1.154   -0.468    0.000  3.563  0.030 
 H32 #15    C1 #9       3.410   -0.022    0.061   -0.083    0.000  3.633  0.027 
 H32 #15    C4 #12      3.447   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H32 #15    H2 #13      2.383    0.029    0.148   -0.119    0.000  2.792  0.021 
 H33 #16    N1 #6       2.619    0.598    1.034   -0.435    0.000  3.563  0.030 
 H33 #16    C4 #12      2.774    0.299    0.602   -0.303    0.000  3.599  0.028 
 H41 #17    N1 #6       2.636    0.551    0.969   -0.418    0.000  3.563  0.030 
 H41 #17    C1 #9       3.792   -0.026    0.016   -0.041    0.000  3.633  0.027 
 H41 #17    C3 #11      2.773    0.302    0.607   -0.305    0.000  3.599  0.028 
 H41 #17    H31 #14     3.122   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H41 #17    H33 #16     2.567    0.019    0.130   -0.111    0.000  2.970  0.022 
 H42 #18    O1 #3       3.303   -0.036    0.033   -0.069    0.000  3.280  0.036 
 H42 #18    O3 #5       3.195   -0.030    0.067   -0.097    0.000  3.368  0.034 
 H42 #18    N1 #6       2.610    0.623    1.067   -0.445    0.000  3.563  0.030 
 H42 #18    N3 #8       3.898   -0.025    0.013   -0.037    0.000  3.667  0.028 
 H42 #18    C1 #9       3.127    0.028    0.174   -0.146    0.000  3.633  0.027 
 H42 #18    C3 #11      3.446   -0.026    0.049   -0.074    0.000  3.599  0.028 
 H42 #18    H2 #13      2.385    0.028    0.146   -0.118    0.000  2.792  0.021 
 H43 #19    N1 #6       3.326   -0.022    0.071   -0.093    0.000  3.563  0.030 
 H43 #19    C3 #11      2.764    0.316    0.627   -0.311    0.000  3.599  0.028 
 H43 #19    H2 #13      2.405    0.021    0.132   -0.112    0.000  2.792  0.021 
 H43 #19    H31 #14     2.545    0.026    0.144   -0.118    0.000  2.970  0.022 
 H43 #19    H33 #16     3.129   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H1 #20     O3 #5       2.573   -0.018    0.012   -0.030  -24.359  2.494  0.019 
 H1 #20     N3 #8       3.052   -0.020    0.097   -0.117   31.683  3.321  0.034 
 H1 #20     C2 #10      2.635    0.179    0.450   -0.272   33.674  3.276  0.033 
 H1 #20     C3 #11      2.847    0.022    0.187   -0.165   15.999  3.276  0.033 
 H1 #20     C4 #12      2.614    0.205    0.491   -0.286   17.397  3.276  0.033 
 H1 #20     H33 #16     2.684   -0.020    0.035   -0.055    0.000  2.792  0.021 
 H1 #20     H41 #17     2.435    0.012    0.115   -0.103    0.000  2.792  0.021 
 H1 #20     H42 #18     2.842   -0.021    0.017   -0.038    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DOZNIP

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON DICOORD N           9
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3        32    O4 #4        32
 N1 #5        45    N2 #6        40    N3 #7        76    N4 #8        76
 N5 #9        76    N6 #10       40    N7 #11       45    C1 #12       78
 C2 #13       78    H1 #14       28    H2 #15       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2N    O2 #2       O2N    O3 #3       O2N    O4 #4       O2N 
 N1 #5       NO2    N2 #6       NC=N   N3 #7       N5M    N4 #8       N5M 
 N5 #9       N5M    N6 #10      NC=N   N7 #11      NO2    C1 #12      C5  
 C2 #13      C5     H1 #14      HNCN   H2 #15      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.520    O2 #2     -0.520    O3 #3     -0.520    O4 #4     -0.520
 N1 #5      1.044    N2 #6     -0.500    N3 #7     -0.650    N4 #8     -0.650
 N5 #9     -0.967    N6 #10    -0.500    N7 #11     1.044    C1 #12     0.729
 C2 #13     0.729    H1 #14     0.400    H2 #15     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7     -0.333    N4 #8     -0.333
 N5 #9     -0.333    N6 #10     0.000    N7 #11     0.000    C1 #12     0.000
 C2 #13     0.000    H1 #14     0.000    H2 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -239.04493
 
 Bond Stretching          0.46664
 Angle Bending           12.99072
 Out-of-Plane Bending     0.52707
 Stretch-Bend             0.31700
 Bond Torsion
     Rotatable Bonds     22.22409
     Ring Bonds           0.03576
     Total Torsion       22.25985
 Nonbonded
     vdW Repulsion       23.29331
     vdW Attraction     -12.42167
     Net vdW             10.87164
 Electrostatic         -286.47785
 
     RMS gradient =  2.42E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #5         32   45     0      1.236    1.233    0.003     0.005     9.420
 O2 #2      N1 #5         32   45     0      1.237    1.233    0.004     0.013     9.420
 O3 #3      N7 #11        32   45     0      1.237    1.233    0.004     0.011     9.420
 O4 #4      N7 #11        32   45     0      1.236    1.233    0.003     0.007     9.420
 N1 #5      N2 #6         45   40     0      1.338    1.356   -0.018     0.109     4.305
 N2 #6      C1 #12        40   78     0      1.374    1.378   -0.004     0.006     5.900
 N2 #6      H2 #15        40   28     0      1.005    1.018   -0.013     0.084     6.576
 N3 #7      N4 #8         76   76     0      1.363    1.357    0.006     0.012     4.286
 N3 #7      C1 #12        76   78     0      1.346    1.345    0.001     0.000     6.824
 N4 #8      C2 #13        76   78     0      1.348    1.345    0.003     0.003     6.824
 N5 #9      C1 #12        76   78     0      1.341    1.345   -0.004     0.009     6.824
 N5 #9      C2 #13        76   78     0      1.338    1.345   -0.007     0.025     6.824
 N6 #10     N7 #11        40   45     0      1.338    1.356   -0.018     0.109     4.305
 N6 #10     C2 #13        40   78     0      1.375    1.378   -0.003     0.003     5.900
 N6 #10     H1 #14        40   28     0      1.006    1.018   -0.012     0.069     6.576

      TOTAL BOND STRAIN ENERGY =     0.4666


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #5      O2    32   45   32    0     126.365    128.036     -1.671      0.091      1.467
 O1   N1 #5      N2    32   45   40    0     118.007    116.432      1.575      0.080      1.497
 O2   N1 #5      N2    32   45   40    0     114.408    116.432     -2.024      0.136      1.497
 N1   N2 #6      C1    45   40   78    0     109.276    105.678      3.598      0.390      1.410
 N1   N2 #6      H2    45   40   28    0     115.440    120.000     -4.560      0.317      0.674
 C1   N2 #6      H2    78   40   28    0     107.763    119.829    -12.066      2.138      0.618
 N4   N3 #7      C1    76   76   78    0     107.086    103.519      3.567      0.406      1.493
 N3   N4 #8      C2    76   76   78    0     107.175    103.519      3.656      0.426      1.493
 C1   N5 #9      C2    78   76   78    0     107.327    109.421     -2.094      0.120      1.235
 N7   N6 #10     C2    45   40   78    0     109.297    105.678      3.619      0.395      1.410
 N7   N6 #10     H1    45   40   28    0     114.820    120.000     -5.180      0.411      0.674
 C2   N6 #10     H1    78   40   28    0     107.494    119.829    -12.335      2.239      0.618
 O3   N7 #11     O4    32   45   32    0     126.288    128.036     -1.748      0.100      1.467
 O3   N7 #11     N6    32   45   40    0     114.400    116.432     -2.032      0.137      1.497
 O4   N7 #11     N6    32   45   40    0     118.218    116.432      1.786      0.103      1.497
 N2   C1 #12     N3    40   78   76    0     131.246    130.150      1.096      0.024      0.930
 N2   C1 #12     N5    40   78   76    0     119.571    130.150    -10.579      2.450      0.930
 N3   C1 #12     N5    76   78   76    0     109.179    113.179     -4.000      0.449      1.245
 N4   C2 #13     N5    76   78   76    0     109.130    113.179     -4.049      0.460      1.245
 N4   C2 #13     N6    76   78   40    0     120.301    130.150     -9.849      2.114      0.930
 N5   C2 #13     N6    76   78   40    0     130.531    130.150      0.381      0.003      0.930

     TOTAL ANGLE STRAIN ENERGY =    12.9907


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #5      O2    32   45   32    0     126.365     -1.671      0.003     -0.003      0.300
 O2   N1 #5      O1    32   45   32    0     126.365     -1.671      0.004     -0.006      0.300
 O1   N1 #5      N2    32   45   40    0     118.007      1.575      0.003      0.003      0.300
 N2   N1 #5      O1    40   45   32    0     118.007      1.575     -0.018     -0.022      0.300
 O2   N1 #5      N2    32   45   40    0     114.408     -2.024      0.004     -0.007      0.300
 N2   N1 #5      O2    40   45   32    0     114.408     -2.024     -0.018      0.028      0.300
 N1   N2 #6      C1    45   40   78    0     109.276      3.598     -0.018     -0.050      0.300
 C1   N2 #6      N1    78   40   45    0     109.276      3.598     -0.004     -0.010      0.300
 N1   N2 #6      H2    45   40   28    0     115.440     -4.560     -0.018      0.063      0.300
 H2   N2 #6      N1    28   40   45    0     115.440     -4.560     -0.013      0.015      0.100
 C1   N2 #6      H2    78   40   28    0     107.763    -12.066     -0.004      0.034      0.300
 H2   N2 #6      C1    28   40   78    0     107.763    -12.066     -0.013      0.040      0.100
 N4   N3 #7      C1    76   76   78    0     107.086      3.567      0.006      0.017      0.300
 C1   N3 #7      N4    78   76   76    0     107.086      3.567      0.001      0.003      0.300
 N3   N4 #8      C2    76   76   78    0     107.175      3.656      0.006      0.017      0.300
 C2   N4 #8      N3    78   76   76    0     107.175      3.656      0.003      0.007      0.300
 C1   N5 #9      C2    78   76   78    0     107.327     -2.094     -0.004      0.007      0.300
 C2   N5 #9      C1    78   76   78    0     107.327     -2.094     -0.007      0.011      0.300
 N7   N6 #10     C2    45   40   78    0     109.297      3.619     -0.018     -0.050      0.300
 C2   N6 #10     N7    78   40   45    0     109.297      3.619     -0.003     -0.008      0.300
 N7   N6 #10     H1    45   40   28    0     114.820     -5.180     -0.018      0.072      0.300
 H1   N6 #10     N7    28   40   45    0     114.820     -5.180     -0.012      0.016      0.100
 C2   N6 #10     H1    78   40   28    0     107.494    -12.335     -0.003      0.026      0.300
 H1   N6 #10     C2    28   40   78    0     107.494    -12.335     -0.012      0.037      0.100
 O3   N7 #11     O4    32   45   32    0     126.288     -1.748      0.004     -0.005      0.300
 O4   N7 #11     O3    32   45   32    0     126.288     -1.748      0.003     -0.004      0.300
 O3   N7 #11     N6    32   45   40    0     114.400     -2.032      0.004     -0.006      0.300
 N6   N7 #11     O3    40   45   32    0     114.400     -2.032     -0.018      0.028      0.300
 O4   N7 #11     N6    32   45   40    0     118.218      1.786      0.003      0.004      0.300
 N6   N7 #11     O4    40   45   32    0     118.218      1.786     -0.018     -0.025      0.300
 N2   C1 #12     N3    40   78   76    0     131.246      1.096     -0.004     -0.003      0.300
 N3   C1 #12     N2    76   78   40    0     131.246      1.096      0.001      0.001      0.300
 N2   C1 #12     N5    40   78   76    0     119.571    -10.579     -0.004      0.030      0.300
 N5   C1 #12     N2    76   78   40    0     119.571    -10.579     -0.004      0.034      0.300
 N3   C1 #12     N5    76   78   76    0     109.179     -4.000      0.001     -0.003      0.300
 N5   C1 #12     N3    76   78   76    0     109.179     -4.000     -0.004      0.013      0.300
 N4   C2 #13     N5    76   78   76    0     109.130     -4.049      0.003     -0.008      0.300
 N5   C2 #13     N4    76   78   76    0     109.130     -4.049     -0.007      0.022      0.300
 N4   C2 #13     N6    76   78   40    0     120.301     -9.849      0.003     -0.019      0.300
 N6   C2 #13     N4    40   78   76    0     120.301     -9.849     -0.003      0.021      0.300
 N5   C2 #13     N6    76   78   40    0     130.531      0.381     -0.007     -0.002      0.300
 N6   C2 #13     N5    40   78   76    0     130.531      0.381     -0.003     -0.001      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3170


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   N2 #6         32 45 32 40        11.790       0.457      0.150
 O1   N1   N2   O2 #2         32 45 40 32       -10.740       0.379      0.150
 O2   N1   N2   O1 #1         32 45 40 32        10.410       0.356      0.150
 N1   N2   C1   H2 #15        45 40 78 28        50.263      -0.277     -0.005
 N1   N2   H2   C1 #12        45 40 28 78       -53.496      -0.314     -0.005
 C1   N2   H2   N1 #5         78 40 28 45        49.660      -0.270     -0.005
 N7   N6   C2   H1 #14        45 40 78 28       -51.186      -0.287     -0.005
 N7   N6   H1   C2 #13        45 40 28 78        54.120      -0.321     -0.005
 C2   N6   H1   N7 #11        78 40 28 45       -50.451      -0.279     -0.005
 O3   N7   O4   N6 #10        32 45 32 40        11.151       0.409      0.150
 O3   N7   N6   O4 #4         32 45 40 32        -9.857       0.319      0.150
 O4   N7   N6   O3 #3         32 45 40 32        10.190       0.341      0.150
 N2   C1   N3   N5 #9         40 78 76 76        -0.761       0.001      0.045
 N2   C1   N5   N3 #7         40 78 76 76         0.658       0.000      0.045
 N3   C1   N5   N2 #6         76 78 76 40        -0.606       0.000      0.045
 N4   C2   N5   N6 #10        76 78 76 40        -1.747       0.003      0.045
 N4   C2   N6   N5 #9         76 78 40 76         1.912       0.004      0.045
 N5   C2   N6   N4 #8         76 78 40 76        -2.172       0.005      0.045

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.5271


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #5      N2 #6      C1       32  45  40  78     0     -85.696     3.580   0.000   3.600   0.000
 O1   N1 #5      N2 #6      H2       32  45  40  28     0     152.685     0.758   0.000   3.600   0.000
 O2   N1 #5      N2 #6      C1       32  45  40  78     0     106.113     3.323   0.000   3.600   0.000
 O2   N1 #5      N2 #6      H2       32  45  40  28     0     -15.507     0.257   0.000   3.600   0.000
 O3   N7 #11     N6 #10     C2       32  45  40  78     0    -106.694     3.303   0.000   3.600   0.000
 O3   N7 #11     N6 #10     H1       32  45  40  28     0      14.159     0.215   0.000   3.600   0.000
 O4   N7 #11     N6 #10     C2       32  45  40  78     0      84.508     3.567   0.000   3.600   0.000
 O4   N7 #11     N6 #10     H1       32  45  40  28     0    -154.639     0.660   0.000   3.600   0.000
 N1   N2 #6      C1 #12     N3       45  40  78  76     0      35.267     1.200   0.000   3.600   0.000
 N1   N2 #6      C1 #12     N5       45  40  78  76     0    -145.608     1.149   0.000   3.600   0.000
 N2   C1 #12     N3 #7      N4       40  78  76  76     0    -178.236     0.003   0.000   3.600   0.000
 N2   C1 #12     N5 #9      C2       40  78  76  78     0     179.861     0.000   0.000   3.600   0.000
 N3   N4 #8      C2 #13     N5       76  76  78  76     0       2.838     0.009   0.000   3.600   0.000
 N3   N4 #8      C2 #13     N6       76  76  78  40     0    -179.185     0.001   0.000   3.600   0.000
 N3   C1 #12     N2 #6      H2       76  78  40  28     0     161.416     0.366   0.000   3.600   0.000
 N3   C1 #12     N5 #9      C2       76  78  76  78     0      -0.835     0.001   0.000   3.600   0.000
 N4   N3 #7      C1 #12     N5       76  76  78  76     0       2.569     0.007   0.000   3.600   0.000
 N4   C2 #13     N5 #9      C1       76  78  76  78     0      -1.266     0.002   0.000   3.600   0.000
 N4   C2 #13     N6 #10     N7       76  78  40  45     0     141.270     1.409   0.000   3.600   0.000
 N4   C2 #13     N6 #10     H1       76  78  40  28     0      16.053     0.275   0.000   3.600   0.000
 N5   C1 #12     N2 #6      H2       76  78  40  28     0     -19.459     0.400   0.000   3.600   0.000
 N5   C2 #13     N6 #10     N7       76  78  40  45     0     -41.246     1.565   0.000   3.600   0.000
 N5   C2 #13     N6 #10     H1       76  78  40  28     0    -166.463     0.197   0.000   3.600   0.000
 N6   C2 #13     N5 #9      C1       40  78  76  78     0    -178.967     0.001   0.000   3.600   0.000
 C1   N3 #7      N4 #8      C2       78  76  76  78     0      -3.288     0.012   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =    22.2599


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -253.382    10.872    23.293   -12.422  -286.478    22.224

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #7      O1 #1       3.035    0.585    1.261   -0.677   36.377  3.877  0.069 
 N3 #7      O2 #2       3.671   -0.060    0.138   -0.198   30.165  3.877  0.069 
 N3 #7      N1 #5       2.800    2.915    4.477   -1.563  -59.304  4.050  0.072 
 N4 #8      O1 #1       4.394   -0.047    0.013   -0.061   25.255  3.877  0.069 
 N4 #8      O3 #3       3.928   -0.069    0.058   -0.127   28.213  3.877  0.069 
 N4 #8      O4 #4       4.195   -0.058    0.025   -0.083   26.440  3.877  0.069 
 N4 #8      N1 #5       4.047   -0.072    0.073   -0.145  -54.996  4.050  0.072 
 N4 #8      N2 #6       3.535    0.005    0.317   -0.312   22.581  3.986  0.071 
 N5 #9      O1 #1       4.196   -0.058    0.025   -0.082   39.313  3.877  0.069 
 N5 #9      O2 #2       3.952   -0.068    0.054   -0.122   41.715  3.877  0.069 
 N5 #9      O3 #3       3.717   -0.064    0.118   -0.182   44.313  3.877  0.069 
 N5 #9      O4 #4       3.014    0.653    1.361   -0.709   54.483  3.877  0.069 
 N5 #9      N1 #5       3.394    0.166    0.620   -0.455  -72.972  4.050  0.072 
 N6 #10     N3 #7       3.489    0.031    0.371   -0.340   22.874  3.986  0.071 
 N7 #11     N3 #7       4.313   -0.064    0.032   -0.095  -51.647  4.050  0.072 
 N7 #11     N4 #8       3.387    0.174    0.635   -0.461  -49.168  4.050  0.072 
 N7 #11     N5 #9       2.813    2.769    4.285   -1.515  -87.778  4.050  0.072 
 C1 #12     O1 #1       2.878    1.462    2.467   -1.005  -32.255  3.955  0.064 
 C1 #12     O2 #2       3.011    0.820    1.573   -0.753  -30.858  3.955  0.064 
 C1 #12     O4 #4       4.348   -0.050    0.019   -0.069  -28.638  3.955  0.064 
 C1 #12     N6 #10      3.511    0.054    0.401   -0.347  -25.504  4.055  0.068 
 C1 #12     N7 #11      4.037   -0.069    0.088   -0.157   61.860  4.115  0.069 
 C2 #13     O3 #3       3.016    0.800    1.545   -0.745  -30.805  3.955  0.064 
 C2 #13     O4 #4       2.872    1.501    2.520   -1.019  -32.325  3.955  0.064 
 C2 #13     N1 #5       4.305   -0.064    0.039   -0.103   58.059  4.115  0.069 
 C2 #13     N2 #6       3.458    0.096    0.479   -0.383  -25.891  4.055  0.068 
 H1 #14     O3 #3       2.295   -0.011    0.053   -0.064  -22.095  2.494  0.019 
 H1 #14     N4 #8       2.385   -0.001    0.069   -0.070  -26.597  2.674  0.017 
 H2 #15     O2 #2       2.307   -0.012    0.050   -0.062  -21.976  2.494  0.019 
 H2 #15     N5 #9       2.379    0.000    0.071   -0.072  -39.651  2.674  0.017 
 H2 #15     C2 #13      3.664   -0.027    0.012   -0.039   26.087  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUBNET

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           5
 SUBRING  2 has  4 PI electrons
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        10    N2 #4        10
 N3 #5        10    C1 #6         1    C2 #7         2    C3 #8         2
 C4 #9         1    C5 #10        1    C6 #11        3    C7 #12        3
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H51 #18       5    H52 #19       5    H81 #20       5
 H82 #21       5    H83 #22       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CN   N1 #3       NC=O   N2 #4       NC=O
 N3 #5       NC=O   C1 #6       CR     C2 #7       C=C    C3 #8       C=C 
 C4 #9       CR     C5 #10      CR     C6 #11      CONN   C7 #12      CONN
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H51 #18     HC     H52 #19     HC     H81 #20     HC  
 H82 #21     HC     H83 #22     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3     -0.360    N2 #4     -0.420
 N3 #5     -0.360    C1 #6      0.438    C2 #7     -0.288    C3 #8     -0.288
 C4 #9      0.438    C5 #10     0.000    C6 #11     0.690    C7 #12     0.690
 C8 #13     0.300    H1 #14     0.000    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.000    H51 #18    0.000    H52 #19    0.000    H81 #20    0.000
 H82 #21    0.000    H83 #22    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H51 #18    0.000    H52 #19    0.000    H81 #20    0.000
 H82 #21    0.000    H83 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -20.67230
 
 Bond Stretching          4.37631
 Angle Bending           42.50315
 Out-of-Plane Bending    -5.83861
 Stretch-Bend            -5.17372
 Bond Torsion
     Rotatable Bonds     -2.25436
     Ring Bonds           6.73131
     Total Torsion        4.47695
 Nonbonded
     vdW Repulsion       34.93874
     vdW Attraction     -20.92429
     Net vdW             14.01445
 Electrostatic          -75.03082
 
     RMS gradient =  1.84E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C6 #11         7    3     0      1.222    1.222    0.000     0.000    12.950
 O2 #2      C7 #12         7    3     0      1.222    1.222    0.000     0.000    12.950
 N1 #3      N3 #5         10   10     0      1.437    1.374    0.063     0.995     3.977
 N1 #3      C1 #6         10    1     0      1.477    1.436    0.041     0.509     4.664
 N1 #3      C6 #11        10    3     0      1.399    1.369    0.030     0.363     5.829
 N2 #4      C6 #11        10    3     0      1.388    1.369    0.019     0.141     5.829
 N2 #4      C7 #12        10    3     0      1.388    1.369    0.019     0.141     5.829
 N2 #4      C8 #13        10    1     0      1.438    1.436    0.002     0.001     4.664
 N3 #5      C4 #9         10    1     0      1.477    1.436    0.041     0.509     4.664
 N3 #5      C7 #12        10    3     0      1.399    1.369    0.030     0.363     5.829
 C1 #6      C2 #7          1    2     0      1.517    1.482    0.035     0.373     4.539
 C1 #6      C5 #10         1    1     0      1.537    1.508    0.029     0.241     4.258
 C1 #6      H1 #14         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C2 #7      C3 #8          2    2     0      1.345    1.333    0.012     0.095     9.505
 C2 #7      H2 #15         2    5     0      1.079    1.083   -0.004     0.006     5.170
 C3 #8      C4 #9          2    1     0      1.517    1.482    0.035     0.373     4.539
 C3 #8      H3 #16         2    5     0      1.079    1.083   -0.004     0.006     5.170
 C4 #9      C5 #10         1    1     0      1.537    1.508    0.029     0.241     4.258
 C4 #9      H4 #17         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C5 #10     H51 #18        1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #10     H52 #19        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #13     H81 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #13     H82 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #13     H83 #22        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.3763


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N3   N1 #3      C1    10   10    1    0     105.386    111.009     -5.623      0.898      1.247
 N3   N1 #3      C6    10   10    3    0     107.173    115.377     -8.204      1.847      1.184
 C1   N1 #3      C6     1   10    3    0     125.030    119.600      5.430      0.511      0.821
 C6   N2 #4      C7     3   10    3    0     109.256    120.274    -11.018      2.032      0.709
 C6   N2 #4      C8     3   10    1    0     122.555    119.600      2.955      0.154      0.821
 C7   N2 #4      C8     3   10    1    0     122.552    119.600      2.952      0.154      0.821
 N1   N3 #5      C4    10   10    1    0     105.389    111.009     -5.620      0.897      1.247
 N1   N3 #5      C7    10   10    3    0     107.174    115.377     -8.203      1.846      1.184
 C4   N3 #5      C7     1   10    3    0     125.030    119.600      5.430      0.511      0.821
 N1   C1 #6      C2    10    1    2    0     107.452    107.963     -0.511      0.007      1.160
 N1   C1 #6      C5    10    1    1    0     100.066    109.960     -9.894      2.409      1.050
 N1   C1 #6      H1    10    1    5    0     114.132    107.646      6.486      0.651      0.740
 C2   C1 #6      C5     2    1    1    0      98.527    109.445    -10.918      2.070      0.736
 C2   C1 #6      H1     2    1    5    0     116.811    110.292      6.519      0.562      0.632
 C5   C1 #6      H1     1    1    5    0     117.538    110.549      6.989      0.648      0.636
 C1   C2 #7      C3     1    2    2    0     106.770    122.141    -15.371      3.854      0.672
 C1   C2 #7      H2     1    2    5    0     125.700    120.108      5.592      0.294      0.446
 C3   C2 #7      H2     2    2    5    0     127.429    121.004      6.425      0.463      0.535
 C2   C3 #8      C4     2    2    1    0     106.768    122.141    -15.373      3.855      0.672
 C2   C3 #8      H3     2    2    5    0     127.432    121.004      6.428      0.463      0.535
 C4   C3 #8      H3     1    2    5    0     125.700    120.108      5.592      0.294      0.446
 N3   C4 #9      C3    10    1    2    0     107.448    107.963     -0.515      0.007      1.160
 N3   C4 #9      C5    10    1    1    0     100.064    109.960     -9.896      2.410      1.050
 N3   C4 #9      H4    10    1    5    0     114.128    107.646      6.482      0.651      0.740
 C3   C4 #9      C5     2    1    1    0      98.527    109.445    -10.918      2.070      0.736
 C3   C4 #9      H4     2    1    5    0     116.812    110.292      6.520      0.562      0.632
 C5   C4 #9      H4     1    1    5    0     117.546    110.549      6.997      0.649      0.636
 C1   C5 #10     C4     1    1    1    0      92.499    109.608    -17.109      6.113      0.851
 C1   C5 #10     H51    1    1    5    0     112.732    110.549      2.183      0.065      0.636
 C1   C5 #10     H52    1    1    5    0     114.230    110.549      3.681      0.184      0.636
 C4   C5 #10     H51    1    1    5    0     112.728    110.549      2.179      0.065      0.636
 C4   C5 #10     H52    1    1    5    0     114.228    110.549      3.679      0.184      0.636
 H51  C5 #10     H52    5    1    5    0     109.629    108.836      0.793      0.007      0.516
 O1   C6 #11     N1     7    3   10    0     125.918    127.152     -1.234      0.031      0.907
 O1   C6 #11     N2     7    3   10    0     126.887    127.152     -0.265      0.001      0.907
 N1   C6 #11     N2    10    3   10    0     106.863    114.923     -8.060      2.425      1.612
 O2   C7 #12     N2     7    3   10    0     126.888    127.152     -0.264      0.001      0.907
 O2   C7 #12     N3     7    3   10    0     125.920    127.152     -1.232      0.030      0.907
 N2   C7 #12     N3    10    3   10    0     106.860    114.923     -8.063      2.427      1.612
 N2   C8 #13     H81   10    1    5    0     108.739    107.646      1.093      0.019      0.740
 N2   C8 #13     H82   10    1    5    0     109.872    107.646      2.226      0.079      0.740
 N2   C8 #13     H83   10    1    5    0     109.873    107.646      2.227      0.079      0.740
 H81  C8 #13     H82    5    1    5    0     109.022    108.836      0.186      0.000      0.516
 H81  C8 #13     H83    5    1    5    0     109.024    108.836      0.188      0.000      0.516
 H82  C8 #13     H83    5    1    5    0     110.278    108.836      1.442      0.023      0.516

     TOTAL ANGLE STRAIN ENERGY =    42.5031


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N3   N1 #3      C1    10   10    1    0     105.386     -5.623      0.063     -0.266      0.300
 C1   N1 #3      N3     1   10   10    0     105.386     -5.623      0.041     -0.172      0.300
 N3   N1 #3      C6    10   10    3    0     107.173     -8.204      0.063     -0.388      0.300
 C6   N1 #3      N3     3   10   10    0     107.173     -8.204      0.030     -0.187      0.300
 C1   N1 #3      C6     1   10    3    0     125.030      5.430      0.041     -0.012     -0.021
 C6   N1 #3      C1     3   10    1    0     125.030      5.430      0.030      0.141      0.340
 C6   N2 #4      C7     3   10    3    0     109.256    -11.018      0.019      0.113     -0.219
 C7   N2 #4      C6     3   10    3    0     109.256    -11.018      0.019      0.113     -0.219
 C6   N2 #4      C8     3   10    1    0     122.555      2.955      0.019      0.047      0.340
 C8   N2 #4      C6     1   10    3    0     122.555      2.955      0.002      0.000     -0.021
 C7   N2 #4      C8     3   10    1    0     122.552      2.952      0.019      0.047      0.340
 C8   N2 #4      C7     1   10    3    0     122.552      2.952      0.002      0.000     -0.021
 N1   N3 #5      C4    10   10    1    0     105.389     -5.620      0.063     -0.266      0.300
 C4   N3 #5      N1     1   10   10    0     105.389     -5.620      0.041     -0.172      0.300
 N1   N3 #5      C7    10   10    3    0     107.174     -8.203      0.063     -0.388      0.300
 C7   N3 #5      N1     3   10   10    0     107.174     -8.203      0.030     -0.187      0.300
 C4   N3 #5      C7     1   10    3    0     125.030      5.430      0.041     -0.012     -0.021
 C7   N3 #5      C4     3   10    1    0     125.030      5.430      0.030      0.141      0.340
 N1   C1 #6      C2    10    1    2    0     107.452     -0.511      0.041     -0.016      0.300
 C2   C1 #6      N1     2    1   10    0     107.452     -0.511      0.035     -0.013      0.300
 N1   C1 #6      C5    10    1    1    0     100.066     -9.894      0.041     -0.340      0.338
 C5   C1 #6      N1     1    1   10    0     100.066     -9.894      0.029     -0.134      0.187
 N1   C1 #6      H1    10    1    5    0     114.132      6.486      0.041      0.172      0.261
 H1   C1 #6      N1     5    1   10    0     114.132      6.486     -0.003     -0.002      0.043
 C2   C1 #6      C5     2    1    1    0      98.527    -10.918      0.035     -0.189      0.197
 C5   C1 #6      C2     1    1    2    0      98.527    -10.918      0.029     -0.108      0.136
 C2   C1 #6      H1     2    1    5    0     116.811      6.519      0.035      0.134      0.234
 H1   C1 #6      C2     5    1    2    0     116.811      6.519     -0.003     -0.005      0.088
 C5   C1 #6      H1     1    1    5    0     117.538      6.989      0.029      0.115      0.227
 H1   C1 #6      C5     5    1    1    0     117.538      6.989     -0.003     -0.004      0.070
 C1   C2 #7      C3     1    2    2    0     106.770    -15.371      0.035     -0.274      0.203
 C3   C2 #7      C1     2    2    1    0     106.770    -15.371      0.012     -0.096      0.207
 C1   C2 #7      H2     1    2    5    0     125.700      5.592      0.035      0.106      0.215
 H2   C2 #7      C1     5    2    1    0     125.700      5.592     -0.004     -0.007      0.128
 C3   C2 #7      H2     2    2    5    0     127.429      6.425      0.012      0.040      0.207
 H2   C2 #7      C3     5    2    2    0     127.429      6.425     -0.004     -0.010      0.157
 C2   C3 #8      C4     2    2    1    0     106.768    -15.373      0.012     -0.096      0.207
 C4   C3 #8      C2     1    2    2    0     106.768    -15.373      0.035     -0.274      0.203
 C2   C3 #8      H3     2    2    5    0     127.432      6.428      0.012      0.040      0.207
 H3   C3 #8      C2     5    2    2    0     127.432      6.428     -0.004     -0.010      0.157
 C4   C3 #8      H3     1    2    5    0     125.700      5.592      0.035      0.106      0.215
 H3   C3 #8      C4     5    2    1    0     125.700      5.592     -0.004     -0.007      0.128
 N3   C4 #9      C3    10    1    2    0     107.448     -0.515      0.041     -0.016      0.300
 C3   C4 #9      N3     2    1   10    0     107.448     -0.515      0.035     -0.014      0.300
 N3   C4 #9      C5    10    1    1    0     100.064     -9.896      0.041     -0.341      0.338
 C5   C4 #9      N3     1    1   10    0     100.064     -9.896      0.029     -0.134      0.187
 N3   C4 #9      H4    10    1    5    0     114.128      6.482      0.041      0.172      0.261
 H4   C4 #9      N3     5    1   10    0     114.128      6.482     -0.003     -0.002      0.043
 C3   C4 #9      C5     2    1    1    0      98.527    -10.918      0.035     -0.189      0.197
 C5   C4 #9      C3     1    1    2    0      98.527    -10.918      0.029     -0.108      0.136
 C3   C4 #9      H4     2    1    5    0     116.812      6.520      0.035      0.134      0.234
 H4   C4 #9      C3     5    1    2    0     116.812      6.520     -0.003     -0.005      0.088
 C5   C4 #9      H4     1    1    5    0     117.546      6.997      0.029      0.115      0.227
 H4   C4 #9      C5     5    1    1    0     117.546      6.997     -0.003     -0.004      0.070
 C1   C5 #10     C4     1    1    1    0      92.499    -17.109      0.029     -0.255      0.206
 C4   C5 #10     C1     1    1    1    0      92.499    -17.109      0.029     -0.255      0.206
 C1   C5 #10     H51    1    1    5    0     112.732      2.183      0.029      0.036      0.227
 H51  C5 #10     C1     5    1    1    0     112.732      2.183      0.004      0.001      0.070
 C1   C5 #10     H52    1    1    5    0     114.230      3.681      0.029      0.061      0.227
 H52  C5 #10     C1     5    1    1    0     114.230      3.681      0.004      0.003      0.070
 C4   C5 #10     H51    1    1    5    0     112.728      2.179      0.029      0.036      0.227
 H51  C5 #10     C4     5    1    1    0     112.728      2.179      0.004      0.001      0.070
 C4   C5 #10     H52    1    1    5    0     114.228      3.679      0.029      0.061      0.227
 H52  C5 #10     C4     5    1    1    0     114.228      3.679      0.004      0.003      0.070
 H51  C5 #10     H52    5    1    5    0     109.629      0.793      0.004      0.001      0.115
 H52  C5 #10     H51    5    1    5    0     109.629      0.793      0.004      0.001      0.115
 O1   C6 #11     N1     7    3   10    0     125.918     -1.234      0.000     -0.001      0.771
 N1   C6 #11     O1    10    3    7    0     125.918     -1.234      0.030     -0.033      0.353
 O1   C6 #11     N2     7    3   10    0     126.887     -0.265      0.000      0.000      0.771
 N2   C6 #11     O1    10    3    7    0     126.887     -0.265      0.019     -0.004      0.353
 N1   C6 #11     N2    10    3   10    0     106.863     -8.060      0.030     -0.645      1.050
 N2   C6 #11     N1    10    3   10    0     106.863     -8.060      0.019     -0.397      1.050
 O2   C7 #12     N2     7    3   10    0     126.888     -0.264      0.000      0.000      0.771
 N2   C7 #12     O2    10    3    7    0     126.888     -0.264      0.019     -0.004      0.353
 O2   C7 #12     N3     7    3   10    0     125.920     -1.232      0.000     -0.001      0.771
 N3   C7 #12     O2    10    3    7    0     125.920     -1.232      0.030     -0.033      0.353
 N2   C7 #12     N3    10    3   10    0     106.860     -8.063      0.019     -0.398      1.050
 N3   C7 #12     N2    10    3   10    0     106.860     -8.063      0.030     -0.645      1.050
 N2   C8 #13     H81   10    1    5    0     108.739      1.093      0.002      0.001      0.261
 H81  C8 #13     N2     5    1   10    0     108.739      1.093      0.001      0.000      0.043
 N2   C8 #13     H82   10    1    5    0     109.872      2.226      0.002      0.003      0.261
 H82  C8 #13     N2     5    1   10    0     109.872      2.226      0.000      0.000      0.043
 N2   C8 #13     H83   10    1    5    0     109.873      2.227      0.002      0.003      0.261
 H83  C8 #13     N2     5    1   10    0     109.873      2.227      0.000      0.000      0.043
 H81  C8 #13     H82    5    1    5    0     109.022      0.186      0.001      0.000      0.115
 H82  C8 #13     H81    5    1    5    0     109.022      0.186      0.000      0.000      0.115
 H81  C8 #13     H83    5    1    5    0     109.024      0.188      0.001      0.000      0.115
 H83  C8 #13     H81    5    1    5    0     109.024      0.188      0.000      0.000      0.115
 H82  C8 #13     H83    5    1    5    0     110.278      1.442      0.000      0.000      0.115
 H83  C8 #13     H82    5    1    5    0     110.278      1.442      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -5.1737


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N3   N1   C1   C6 #11        10 10  1  3        42.420      -0.789     -0.020
 N3   N1   C6   C1 #6         10 10  3  1       -42.901      -0.807     -0.020
 C1   N1   C6   N3 #5          1 10  3 10        52.586      -1.212     -0.020
 C6   N2   C7   C8 #13         3 10  3  1       -21.638      -0.205     -0.020
 C6   N2   C8   C7 #12         3 10  1  3        24.394      -0.261     -0.020
 C7   N2   C8   C6 #11         3 10  1  3       -24.393      -0.261     -0.020
 N1   N3   C4   C7 #12        10 10  1  3       -42.417      -0.789     -0.020
 N1   N3   C7   C4 #9         10 10  3  1        42.898      -0.807     -0.020
 C4   N3   C7   N1 #3          1 10  3 10       -52.581      -1.212     -0.020
 C1   C2   C3   H2 #15         1  2  2  5         2.788       0.002      0.013
 C1   C2   H2   C3 #8          1  2  5  2        -3.287       0.003      0.013
 C3   C2   H2   C1 #6          2  2  5  1         3.362       0.003      0.013
 C2   C3   C4   H3 #16         2  2  1  5         2.786       0.002      0.013
 C2   C3   H3   C4 #9          2  2  5  1        -3.360       0.003      0.013
 C4   C3   H3   C2 #7          1  2  5  2         3.285       0.003      0.013
 O1   C6   N1   N2 #4          7  3 10 10        -5.992       0.089      0.113
 O1   C6   N2   N1 #3          7  3 10 10         6.068       0.091      0.113
 N1   C6   N2   O1 #1         10  3 10  7        -5.068       0.064      0.113
 O2   C7   N2   N3 #5          7  3 10 10        -6.068       0.091      0.113
 O2   C7   N3   N2 #4          7  3 10 10         5.993       0.089      0.113
 N2   C7   N3   O2 #2         10  3 10  7        -5.069       0.064      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -5.8386


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C6 #11     N1 #3      N3        7   3  10  10     0     163.960     0.458   0.000   6.000   0.000
 O1   C6 #11     N1 #3      C1        7   3  10   1     0      40.196     2.304  -0.319   6.294  -0.147
 O1   C6 #11     N2 #4      C7        7   3  10   3     0    -157.383    -0.102   0.776  -0.585  -0.145
 O1   C6 #11     N2 #4      C8        7   3  10   1     0      -3.326    -0.443  -0.319   6.294  -0.147
 O2   C7 #12     N2 #4      C6        7   3  10   3     0     157.383    -0.102   0.776  -0.585  -0.145
 O2   C7 #12     N2 #4      C8        7   3  10   1     0       3.325    -0.443  -0.319   6.294  -0.147
 O2   C7 #12     N3 #5      N1        7   3  10  10     0    -163.961     0.458   0.000   6.000   0.000
 O2   C7 #12     N3 #5      C4        7   3  10   1     0     -40.191     2.304  -0.319   6.294  -0.147
 N1   N3 #5      C4 #9      C3       10  10   1   2     0      66.411     0.008   0.000   0.000   0.300
 N1   N3 #5      C4 #9      C5       10  10   1   1     5     -35.925     0.000   0.000   0.000   0.000
 N1   N3 #5      C4 #9      H4       10  10   1   5     0    -162.376     0.059   0.000   0.000   0.300
 N1   N3 #5      C7 #12     N2       10  10   3  10     0       9.776     0.173   0.000   6.000   0.000
 N1   C1 #6      C2 #7      C3       10   1   2   2     0      67.342    -0.024   0.000   0.000  -0.650
 N1   C1 #6      C2 #7      H2       10   1   2   5     0    -109.224     0.000   0.000   0.000   0.000
 N1   C1 #6      C5 #10     C4       10   1   1   1     5     -54.893    -0.351   0.200  -0.800   1.500
 N1   C1 #6      C5 #10     H51      10   1   1   5     0      61.056     0.000   0.000   0.000   0.427
 N1   C1 #6      C5 #10     H52      10   1   1   5     0    -172.932     0.014   0.000   0.000   0.427
 N1   C6 #11     N2 #4      C7       10   3  10   3     0      16.276     0.471   0.000   6.000   0.000
 N1   C6 #11     N2 #4      C8       10   3  10   1     0     170.333     0.169   0.000   6.000   0.000
 N2   C6 #11     N1 #3      N3       10   3  10  10     0      -9.777     0.173   0.000   6.000   0.000
 N2   C6 #11     N1 #3      C1       10   3  10   1     0    -133.542     3.153   0.000   6.000   0.000
 N2   C7 #12     N3 #5      C4       10   3  10   1     0     133.545     3.152   0.000   6.000   0.000
 N3   N1 #3      C1 #6      C2       10  10   1   2     0     -66.409     0.008   0.000   0.000   0.300
 N3   N1 #3      C1 #6      C5       10  10   1   1     5      35.928     0.000   0.000   0.000   0.000
 N3   N1 #3      C1 #6      H1       10  10   1   5     0     162.373     0.059   0.000   0.000   0.300
 N3   C4 #9      C3 #8      C2       10   1   2   2     0     -67.343    -0.024   0.000   0.000  -0.650
 N3   C4 #9      C3 #8      H3       10   1   2   5     0     109.226     0.000   0.000   0.000   0.000
 N3   C4 #9      C5 #10     C1       10   1   1   1     5      54.890    -0.351   0.200  -0.800   1.500
 N3   C4 #9      C5 #10     H51      10   1   1   5     0     -61.063     0.000   0.000   0.000   0.427
 N3   C4 #9      C5 #10     H52      10   1   1   5     0     172.931     0.014   0.000   0.000   0.427
 N3   C7 #12     N2 #4      C6       10   3  10   3     0     -16.275     0.471   0.000   6.000   0.000
 N3   C7 #12     N2 #4      C8       10   3  10   1     0    -170.333     0.169   0.000   6.000   0.000
 C1   N1 #3      N3 #5      C4        1  10  10   1     5      -0.002     0.000   0.000   0.000   0.000
 C1   N1 #3      N3 #5      C7        1  10  10   3     0     135.087     0.000   0.000   0.000   0.000
 C1   C2 #7      C3 #8      C4        1   2   2   1     5       0.002     0.000   0.000  12.000   0.000
 C1   C2 #7      C3 #8      H3        1   2   2   5     0    -176.489     0.045   0.000  12.000   0.000
 C1   C5 #10     C4 #9      C3        1   1   1   2     5     -54.655    -0.345   0.200  -0.800   1.500
 C1   C5 #10     C4 #9      H4        1   1   1   5     0     179.002     0.000   0.639  -0.630   0.264
 C2   C1 #6      N1 #3      C6        2   1  10   3     0      58.125     0.002   0.000   0.000   1.000
 C2   C1 #6      C5 #10     C4        2   1   1   1     5      54.656    -0.345   0.200  -0.800   1.500
 C2   C1 #6      C5 #10     H51       2   1   1   5     0     170.605     0.000   0.321  -0.411   0.144
 C2   C1 #6      C5 #10     H52       2   1   1   5     0     -63.384    -0.095   0.321  -0.411   0.144
 C2   C3 #8      C4 #9      C5        2   2   1   1     5      36.093    -0.223   0.000   0.000  -0.650
 C2   C3 #8      C4 #9      H4        2   2   1   5     0     162.943    -0.124   0.501  -0.410  -0.535
 C3   C2 #7      C1 #6      C5        2   2   1   1     5     -36.096    -0.223   0.000   0.000  -0.650
 C3   C2 #7      C1 #6      H1        2   2   1   5     0    -162.936    -0.124   0.501  -0.410  -0.535
 C3   C4 #9      N3 #5      C7        2   1  10   3     0     -58.127     0.002   0.000   0.000   1.000
 C3   C4 #9      C5 #10     H51       2   1   1   5     0    -170.608     0.000   0.321  -0.411   0.144
 C3   C4 #9      C5 #10     H52       2   1   1   5     0      63.386    -0.095   0.321  -0.411   0.144
 C4   N3 #5      N1 #3      C6        1  10  10   3     0    -135.089     0.000   0.000   0.000   0.000
 C4   C3 #8      C2 #7      H2        1   2   2   5     0     176.491     0.045   0.000  12.000   0.000
 C4   C5 #10     C1 #6      H1        1   1   1   5     0    -179.007     0.000   0.639  -0.630   0.264
 C5   C1 #6      N1 #3      C6        1   1  10   3     0     160.462     0.275  -1.027   0.694   0.948
 C5   C1 #6      C2 #7      H2        1   1   2   5     0     147.338     0.210   0.075   0.000   0.358
 C5   C4 #9      N3 #5      C7        1   1  10   3     0    -160.463     0.275  -1.027   0.694   0.948
 C5   C4 #9      C3 #8      H3        1   1   2   5     0    -147.338     0.210   0.075   0.000   0.358
 C6   N1 #3      N3 #5      C7        3  10  10   3     0       0.001     0.000   0.000   0.000   0.000
 C6   N1 #3      C1 #6      H1        3  10   1   5     0     -73.093    -0.105  -2.099   1.363   0.021
 C6   N2 #4      C8 #13     H81       3  10   1   5     0     -75.329    -0.037  -2.099   1.363   0.021
 C6   N2 #4      C8 #13     H82       3  10   1   5     0      43.919    -1.146  -2.099   1.363   0.021
 C6   N2 #4      C8 #13     H83       3  10   1   5     0     165.420     0.055  -2.099   1.363   0.021
 C7   N2 #4      C8 #13     H81       3  10   1   5     0      75.332    -0.036  -2.099   1.363   0.021
 C7   N2 #4      C8 #13     H82       3  10   1   5     0    -165.420     0.055  -2.099   1.363   0.021
 C7   N2 #4      C8 #13     H83       3  10   1   5     0     -43.919    -1.146  -2.099   1.363   0.021
 C7   N3 #5      C4 #9      H4        3  10   1   5     0      73.086    -0.105  -2.099   1.363   0.021
 H1   C1 #6      C2 #7      H2        5   1   2   5     0      20.497    -0.381  -0.523  -0.228   0.208
 H1   C1 #6      C5 #10     H51       5   1   1   5     0     -63.058    -0.893   0.284  -1.386   0.314
 H1   C1 #6      C5 #10     H52       5   1   1   5     0      62.954    -0.891   0.284  -1.386   0.314
 H2   C2 #7      C3 #8      H3        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H3   C3 #8      C4 #9      H4        5   2   1   5     0     -20.488    -0.381  -0.523  -0.228   0.208
 H4   C4 #9      C5 #10     H51       5   1   1   5     0      63.049    -0.893   0.284  -1.386   0.314
 H4   C4 #9      C5 #10     H52       5   1   1   5     0     -62.957    -0.891   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.4769


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -63.271    14.014    34.939   -20.924   -75.031    -2.254

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O2 #2       3.454   -0.050    0.176   -0.226   14.589  3.717  0.070 
 N3 #5      O1 #1       3.454   -0.050    0.176   -0.226   14.589  3.717  0.070 
 C1 #6      O1 #1       3.066    0.261    0.751   -0.490  -19.971  3.747  0.067 
 C1 #6      N2 #4       3.529   -0.020    0.254   -0.274  -12.812  3.914  0.070 
 C2 #7      O1 #1       3.441    0.019    0.301   -0.282   15.624  3.916  0.061 
 C2 #7      O2 #2       4.231   -0.051    0.022   -0.073   12.743  3.916  0.061 
 C2 #7      N2 #4       3.729   -0.040    0.194   -0.235   10.639  4.055  0.068 
 C2 #7      N3 #5       2.785    2.935    4.468   -1.533    9.117  4.055  0.068 
 C3 #8      O1 #1       4.231   -0.051    0.022   -0.073   12.743  3.916  0.061 
 C3 #8      O2 #2       3.441    0.019    0.301   -0.282   15.625  3.916  0.061 
 C3 #8      N1 #3       2.785    2.935    4.467   -1.533    9.116  4.055  0.068 
 C3 #8      N2 #4       3.729   -0.040    0.194   -0.235   10.639  4.055  0.068 
 C4 #9      O2 #2       3.066    0.261    0.751   -0.490  -19.971  3.747  0.067 
 C4 #9      N2 #4       3.529   -0.020    0.254   -0.274  -12.811  3.914  0.070 
 C5 #10     N2 #4       4.279   -0.056    0.022   -0.078    0.000  3.914  0.070 
 C6 #11     O2 #2       3.419   -0.024    0.227   -0.251  -28.239  3.776  0.066 
 C6 #11     C2 #7       3.022    1.280    2.236   -0.956  -16.120  4.095  0.067 
 C6 #11     C3 #8       3.490    0.096    0.475   -0.379  -18.655  4.095  0.067 
 C6 #11     C4 #9       3.396    0.079    0.448   -0.369   21.855  3.961  0.068 
 C6 #11     C5 #10      3.656   -0.043    0.185   -0.229    0.000  3.961  0.068 
 C7 #12     O1 #1       3.419   -0.024    0.227   -0.251  -28.239  3.776  0.066 
 C7 #12     C1 #6       3.396    0.080    0.448   -0.369   21.856  3.961  0.068 
 C7 #12     C2 #7       3.490    0.096    0.475   -0.379  -18.656  4.095  0.067 
 C7 #12     C3 #8       3.022    1.280    2.236   -0.956  -16.120  4.095  0.067 
 C7 #12     C5 #10      3.656   -0.043    0.185   -0.229    0.000  3.961  0.068 
 C8 #13     O1 #1       2.905    0.652    1.344   -0.693  -14.416  3.747  0.067 
 C8 #13     O2 #2       2.905    0.652    1.344   -0.693  -14.416  3.747  0.067 
 C8 #13     N1 #3       3.613   -0.045    0.191   -0.236   -7.348  3.914  0.070 
 C8 #13     N3 #5       3.613   -0.045    0.191   -0.236   -7.348  3.914  0.070 
 H1 #14     O1 #1       3.156   -0.034    0.059   -0.093    0.000  3.280  0.036 
 H1 #14     N3 #5       3.292   -0.019    0.080   -0.100    0.000  3.563  0.030 
 H1 #14     C3 #8       3.277    0.021    0.148   -0.127    0.000  3.793  0.025 
 H1 #14     C4 #9       3.271   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H1 #14     C6 #11      3.011    0.082    0.268   -0.186    0.000  3.633  0.027 
 H2 #15     O1 #1       3.552   -0.030    0.013   -0.043   -7.882  3.280  0.036 
 H2 #15     N1 #3       3.205   -0.007    0.111   -0.119   -4.133  3.563  0.030 
 H2 #15     N3 #5       3.753   -0.027    0.015   -0.042   -4.716  3.563  0.030 
 H2 #15     C4 #9       3.358   -0.021    0.067   -0.088    4.805  3.599  0.028 
 H2 #15     C5 #10      3.310   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H2 #15     C6 #11      3.477   -0.025    0.048   -0.073    9.744  3.633  0.027 
 H2 #15     H1 #14      2.660   -0.003    0.085   -0.088    0.000  2.970  0.022 
 H3 #16     O2 #2       3.552   -0.030    0.013   -0.043   -7.882  3.280  0.036 
 H3 #16     N1 #3       3.753   -0.027    0.015   -0.042   -4.716  3.563  0.030 
 H3 #16     N3 #5       3.205   -0.007    0.111   -0.119   -4.133  3.563  0.030 
 H3 #16     C1 #6       3.358   -0.021    0.067   -0.088    4.805  3.599  0.028 
 H3 #16     C5 #10      3.310   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H3 #16     C7 #12      3.477   -0.025    0.048   -0.073    9.744  3.633  0.027 
 H3 #16     H2 #15      2.656   -0.003    0.086   -0.089    2.070  2.970  0.022 
 H4 #17     O2 #2       3.156   -0.034    0.059   -0.093    0.000  3.280  0.036 
 H4 #17     N1 #3       3.292   -0.019    0.080   -0.100    0.000  3.563  0.030 
 H4 #17     C1 #6       3.271   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H4 #17     C2 #7       3.277    0.021    0.148   -0.127    0.000  3.793  0.025 
 H4 #17     C7 #12      3.011    0.082    0.268   -0.186    0.000  3.633  0.027 
 H4 #17     H3 #16      2.660   -0.003    0.085   -0.088    0.000  2.970  0.022 
 H51 #18    N1 #3       2.576    0.730    1.214   -0.484    0.000  3.563  0.030 
 H51 #18    N3 #5       2.576    0.730    1.214   -0.484    0.000  3.563  0.030 
 H51 #18    C2 #7       3.323    0.010    0.126   -0.116    0.000  3.793  0.025 
 H51 #18    C3 #8       3.323    0.010    0.126   -0.116    0.000  3.793  0.025 
 H51 #18    H1 #14      2.673   -0.005    0.080   -0.086    0.000  2.970  0.022 
 H51 #18    H4 #17      2.673   -0.005    0.080   -0.086    0.000  2.970  0.022 
 H52 #19    N1 #3       3.323   -0.022    0.072   -0.094    0.000  3.563  0.030 
 H52 #19    N3 #5       3.323   -0.022    0.072   -0.094    0.000  3.563  0.030 
 H52 #19    C2 #7       2.608    1.052    1.604   -0.552    0.000  3.793  0.025 
 H52 #19    C3 #8       2.608    1.052    1.604   -0.552    0.000  3.793  0.025 
 H52 #19    H1 #14      2.694   -0.009    0.073   -0.081    0.000  2.970  0.022 
 H52 #19    H4 #17      2.694   -0.009    0.073   -0.081    0.000  2.970  0.022 
 H81 #20    O1 #1       3.126   -0.033    0.066   -0.099    0.000  3.280  0.036 
 H81 #20    O2 #2       3.126   -0.033    0.066   -0.099    0.000  3.280  0.036 
 H81 #20    C6 #11      2.874    0.197    0.448   -0.251    0.000  3.633  0.027 
 H81 #20    C7 #12      2.874    0.197    0.448   -0.251    0.000  3.633  0.027 
 H82 #21    O1 #1       2.726    0.101    0.342   -0.241    0.000  3.280  0.036 
 H82 #21    C6 #11      2.688    0.509    0.894   -0.385    0.000  3.633  0.027 
 H82 #21    C7 #12      3.360   -0.018    0.073   -0.091    0.000  3.633  0.027 
 H83 #22    O2 #2       2.726    0.101    0.342   -0.241    0.000  3.280  0.036 
 H83 #22    C6 #11      3.360   -0.018    0.073   -0.091    0.000  3.633  0.027 
 H83 #22    C7 #12      2.688    0.509    0.894   -0.385    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUDMUK

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2         9    C3 #3         3    N4 #4         9
 N5 #5         9    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    O10 #10       6    H71 #11       5    H72 #12       5
 H81 #13       5    H82 #14       5    H83 #15       5    H91 #16       5
 H92 #17       5    H93 #18       5    H10 #19      21    H1 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       N=C    C3 #3       C=N    N4 #4       N=N 
 N5 #5       N=N    C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     O10 #10     OR     H71 #11     HC     H72 #12     HC  
 H81 #13     HC     H82 #14     HC     H83 #15     HC     H91 #16     HC  
 H92 #17     HC     H93 #18     HC     H10 #19     HOR    H1 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.487    N2 #2     -0.503    C3 #3      0.600    N4 #4     -0.211
 N5 #5     -0.246    C6 #6      0.516    C7 #7      0.550    C8 #8      0.061
 C9 #9      0.000    O10 #10   -0.680    H71 #11    0.000    H72 #12    0.000
 H81 #13    0.000    H82 #14    0.000    H83 #15    0.000    H91 #16    0.000
 H92 #17    0.000    H93 #18    0.000    H10 #19    0.400    H1 #20     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    O10 #10    0.000    H71 #11    0.000    H72 #12    0.000
 H81 #13    0.000    H82 #14    0.000    H83 #15    0.000    H91 #16    0.000
 H92 #17    0.000    H93 #18    0.000    H10 #19    0.000    H1 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.64434
 
 Bond Stretching          0.99878
 Angle Bending           10.73971
 Out-of-Plane Bending     0.00002
 Stretch-Bend             0.81604
 Bond Torsion
     Rotatable Bonds     -2.39452
     Ring Bonds           1.69145
     Total Torsion       -0.70307
 Nonbonded
     vdW Repulsion       31.49891
     vdW Attraction     -16.69279
     Net vdW             14.80612
 Electrostatic           25.98674
 
     RMS gradient =  7.77E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          8    9     0      1.366    1.342    0.024     0.186     4.581
 N1 #1      C6 #6          8    1     0      1.471    1.451    0.020     0.145     5.084
 N1 #1      C7 #7          8    1     0      1.458    1.451    0.007     0.020     5.084
 N2 #2      C3 #3          9    3     0      1.301    1.290    0.011     0.089    10.077
 C3 #3      N4 #4          3    9     1      1.379    1.364    0.015     0.094     6.273
 C3 #3      C8 #8          3    1     0      1.503    1.492    0.011     0.039     4.190
 N4 #4      N5 #5          9    9     0      1.253    1.243    0.010     0.051     7.256
 N5 #5      C6 #6          9    1     0      1.482    1.458    0.024     0.186     4.763
 C6 #6      C9 #9          1    1     0      1.531    1.508    0.023     0.161     4.258
 C6 #6      H1 #20         1    5     0      1.097    1.093    0.004     0.007     4.766
 C7 #7      O10 #10        1    6     0      1.415    1.418   -0.003     0.003     5.047
 C7 #7      H71 #11        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #7      H72 #12        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #8      H81 #13        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #8      H82 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #8      H83 #15        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #9      H91 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #9      H92 #17        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #9      H93 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 O10 #10    H10 #19        6   21     0      0.976    0.972    0.004     0.008     7.794

      TOTAL BOND STRAIN ENERGY =     0.9988


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6     9    8    1    0     116.285    114.240      2.045      0.107      1.182
 N2   N1 #1      C7     9    8    1    0     114.582    114.240      0.342      0.003      1.182
 C6   N1 #1      C7     1    8    1    0     112.913    107.018      5.895      0.796      1.090
 N1   N2 #2      C3     8    9    3    0     115.402    108.822      6.580      1.255      1.386
 N2   C3 #3      N4     9    3    9    1     126.605    120.094      6.511      0.993      1.119
 N2   C3 #3      C8     9    3    1    0     119.172    119.788     -0.616      0.008      0.978
 N4   C3 #3      C8     9    3    1    1     114.222    115.132     -0.910      0.019      1.038
 C3   N4 #4      N5     3    9    9    1     119.056    108.355     10.701      3.229      1.390
 N4   N5 #5      C6     9    9    1    0     119.338    110.005      9.333      2.331      1.306
 N1   C6 #6      N5     8    1    9    0     111.947    114.080     -2.133      0.115      1.133
 N1   C6 #6      C9     8    1    1    0     112.885    108.290      4.595      0.348      0.777
 N1   C6 #6      H1     8    1    5    0     110.124    110.297     -0.173      0.000      0.653
 N5   C6 #6      C9     9    1    1    0     105.643    108.194     -2.551      0.165      1.136
 N5   C6 #6      H1     9    1    5    0     106.895    109.894     -2.999      0.148      0.733
 C9   C6 #6      H1     1    1    5    0     109.075    110.549     -1.474      0.031      0.636
 N1   C7 #7      O10    8    1    6    0     109.674    112.223     -2.549      0.193      1.333
 N1   C7 #7      H71    8    1    5    0     114.197    110.297      3.900      0.212      0.653
 N1   C7 #7      H72    8    1    5    0     109.475    110.297     -0.822      0.010      0.653
 O10  C7 #7      H71    6    1    5    0     109.312    108.577      0.735      0.009      0.781
 O10  C7 #7      H72    6    1    5    0     107.747    108.577     -0.830      0.012      0.781
 H71  C7 #7      H72    5    1    5    0     106.203    108.836     -2.633      0.080      0.516
 C3   C8 #8      H81    3    1    5    0     109.421    108.385      1.036      0.015      0.650
 C3   C8 #8      H82    3    1    5    0     110.719    108.385      2.334      0.076      0.650
 C3   C8 #8      H83    3    1    5    0     109.416    108.385      1.031      0.015      0.650
 H81  C8 #8      H82    5    1    5    0     109.121    108.836      0.285      0.001      0.516
 H81  C8 #8      H83    5    1    5    0     109.008    108.836      0.172      0.000      0.516
 H82  C8 #8      H83    5    1    5    0     109.129    108.836      0.293      0.001      0.516
 C6   C9 #9      H91    1    1    5    0     112.359    110.549      1.810      0.045      0.636
 C6   C9 #9      H92    1    1    5    0     110.499    110.549     -0.050      0.000      0.636
 C6   C9 #9      H93    1    1    5    0     111.153    110.549      0.604      0.005      0.636
 H91  C9 #9      H92    5    1    5    0     107.028    108.836     -1.808      0.037      0.516
 H91  C9 #9      H93    5    1    5    0     108.424    108.836     -0.412      0.002      0.516
 H92  C9 #9      H93    5    1    5    0     107.151    108.836     -1.685      0.032      0.516
 C7   O10 #10    H10    1    6   21    0     101.526    106.503     -4.977      0.446      0.793

     TOTAL ANGLE STRAIN ENERGY =    10.7397


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6     9    8    1    0     116.285      2.045      0.024      0.038      0.300
 C6   N1 #1      N2     1    8    9    0     116.285      2.045      0.020      0.031      0.300
 N2   N1 #1      C7     9    8    1    0     114.582      0.342      0.024      0.006      0.300
 C7   N1 #1      N2     1    8    9    0     114.582      0.342      0.007      0.002      0.300
 C6   N1 #1      C7     1    8    1    0     112.913      5.895      0.020      0.094      0.312
 C7   N1 #1      C6     1    8    1    0     112.913      5.895      0.007      0.035      0.312
 N1   N2 #2      C3     8    9    3    0     115.402      6.580      0.024      0.121      0.300
 C3   N2 #2      N1     3    9    8    0     115.402      6.580      0.011      0.056      0.300
 N2   C3 #3      N4     9    3    9    1     126.605      6.511      0.011      0.055      0.300
 N4   C3 #3      N2     9    3    9    1     126.605      6.511      0.015      0.072      0.300
 N2   C3 #3      C8     9    3    1    0     119.172     -0.616      0.011     -0.005      0.300
 C8   C3 #3      N2     1    3    9    0     119.172     -0.616      0.011     -0.005      0.300
 N4   C3 #3      C8     9    3    1    2     114.222     -0.910      0.015     -0.010      0.300
 C8   C3 #3      N4     1    3    9    2     114.222     -0.910      0.011     -0.008      0.300
 C3   N4 #4      N5     3    9    9    1     119.056     10.701      0.015      0.118      0.300
 N5   N4 #4      C3     9    9    3    1     119.056     10.701      0.010      0.080      0.300
 N4   N5 #5      C6     9    9    1    0     119.338      9.333      0.010      0.070      0.300
 C6   N5 #5      N4     1    9    9    0     119.338      9.333      0.024      0.168      0.300
 N1   C6 #6      N5     8    1    9    0     111.947     -2.133      0.020     -0.033      0.300
 N5   C6 #6      N1     9    1    8    0     111.947     -2.133      0.024     -0.038      0.300
 N1   C6 #6      C9     8    1    1    0     112.885      4.595      0.020      0.066      0.282
 C9   C6 #6      N1     1    1    8    0     112.885      4.595      0.023      0.037      0.136
 N1   C6 #6      H1     8    1    5    0     110.124     -0.173      0.020     -0.003      0.358
 H1   C6 #6      N1     5    1    8    0     110.124     -0.173      0.004      0.000      0.027
 N5   C6 #6      C9     9    1    1    0     105.643     -2.551      0.024     -0.046      0.300
 C9   C6 #6      N5     1    1    9    0     105.643     -2.551      0.023     -0.045      0.300
 N5   C6 #6      H1     9    1    5    0     106.895     -2.999      0.024     -0.075      0.418
 H1   C6 #6      N5     5    1    9    0     106.895     -2.999      0.004     -0.001      0.040
 C9   C6 #6      H1     1    1    5    0     109.075     -1.474      0.023     -0.020      0.227
 H1   C6 #6      C9     5    1    1    0     109.075     -1.474      0.004     -0.001      0.070
 N1   C7 #7      O10    8    1    6    0     109.674     -2.549      0.007     -0.014      0.300
 O10  C7 #7      N1     6    1    8    0     109.674     -2.549     -0.003      0.006      0.300
 N1   C7 #7      H71    8    1    5    0     114.197      3.900      0.007      0.026      0.358
 H71  C7 #7      N1     5    1    8    0     114.197      3.900     -0.001      0.000      0.027
 N1   C7 #7      H72    8    1    5    0     109.475     -0.822      0.007     -0.006      0.358
 H72  C7 #7      N1     5    1    8    0     109.475     -0.822      0.003      0.000      0.027
 O10  C7 #7      H71    6    1    5    0     109.312      0.735     -0.003     -0.002      0.436
 H71  C7 #7      O10    5    1    6    0     109.312      0.735     -0.001      0.000      0.013
 O10  C7 #7      H72    6    1    5    0     107.747     -0.830     -0.003      0.003      0.436
 H72  C7 #7      O10    5    1    6    0     107.747     -0.830      0.003      0.000      0.013
 H71  C7 #7      H72    5    1    5    0     106.203     -2.633     -0.001      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     106.203     -2.633      0.003     -0.002      0.115
 C3   C8 #8      H81    3    1    5    0     109.421      1.036      0.011      0.005      0.157
 H81  C8 #8      C3     5    1    3    0     109.421      1.036      0.001      0.000      0.115
 C3   C8 #8      H82    3    1    5    0     110.719      2.334      0.011      0.011      0.157
 H82  C8 #8      C3     5    1    3    0     110.719      2.334      0.000      0.000      0.115
 C3   C8 #8      H83    3    1    5    0     109.416      1.031      0.011      0.005      0.157
 H83  C8 #8      C3     5    1    3    0     109.416      1.031      0.001      0.000      0.115
 H81  C8 #8      H82    5    1    5    0     109.121      0.285      0.001      0.000      0.115
 H82  C8 #8      H81    5    1    5    0     109.121      0.285      0.000      0.000      0.115
 H81  C8 #8      H83    5    1    5    0     109.008      0.172      0.001      0.000      0.115
 H83  C8 #8      H81    5    1    5    0     109.008      0.172      0.001      0.000      0.115
 H82  C8 #8      H83    5    1    5    0     109.129      0.293      0.000      0.000      0.115
 H83  C8 #8      H82    5    1    5    0     109.129      0.293      0.001      0.000      0.115
 C6   C9 #9      H91    1    1    5    0     112.359      1.810      0.023      0.024      0.227
 H91  C9 #9      C6     5    1    1    0     112.359      1.810      0.000      0.000      0.070
 C6   C9 #9      H92    1    1    5    0     110.499     -0.050      0.023     -0.001      0.227
 H92  C9 #9      C6     5    1    1    0     110.499     -0.050      0.003      0.000      0.070
 C6   C9 #9      H93    1    1    5    0     111.153      0.604      0.023      0.008      0.227
 H93  C9 #9      C6     5    1    1    0     111.153      0.604      0.003      0.000      0.070
 H91  C9 #9      H92    5    1    5    0     107.028     -1.808      0.000      0.000      0.115
 H92  C9 #9      H91    5    1    5    0     107.028     -1.808      0.003     -0.002      0.115
 H91  C9 #9      H93    5    1    5    0     108.424     -0.412      0.000      0.000      0.115
 H93  C9 #9      H91    5    1    5    0     108.424     -0.412      0.003      0.000      0.115
 H92  C9 #9      H93    5    1    5    0     107.151     -1.685      0.003     -0.002      0.115
 H93  C9 #9      H92    5    1    5    0     107.151     -1.685      0.003     -0.001      0.115
 C7   O10 #10    H10    1    6   21    0     101.526     -4.977     -0.003      0.009      0.256
 H10  O10 #10    C7    21    6    1    0     101.526     -4.977      0.004     -0.007      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8160


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C6   C7 #7          9  8  1  1        40.265       0.000      0.000
 N2   N1   C7   C6 #6          9  8  1  1       -39.587       0.000      0.000
 C6   N1   C7   N2 #2          1  8  1  9        38.986       0.000      0.000
 N2   C3   N4   C8 #8          9  3  9  1         0.000       0.000      0.130
 N2   C3   C8   N4 #4          9  3  1  9         0.000       0.000      0.130
 N4   C3   C8   N2 #2          9  3  1  9         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      N4        8   9   3   9     0       1.433     0.010   0.000  16.000   0.000
 N1   N2 #2      C3 #3      C8        8   9   3   1     0    -178.506     0.011   0.000  16.000   0.000
 N1   C6 #6      N5 #5      N4        8   1   9   9     0     -25.224     0.000   0.000   0.000   0.000
 N1   C6 #6      C9 #9      H91       8   1   1   5     0      67.855    -1.558  -0.744  -1.235   0.337
 N1   C6 #6      C9 #9      H92       8   1   1   5     0    -172.684    -0.011  -0.744  -1.235   0.337
 N1   C6 #6      C9 #9      H93       8   1   1   5     0     -53.853    -1.388  -0.744  -1.235   0.337
 N1   C7 #7      O10 #10    H10       8   1   6  21     0     -40.780     0.047   0.000   0.000   0.200
 N2   N1 #1      C6 #6      N5        9   8   1   9     0      39.238     0.014   0.000  -0.300   0.500
 N2   N1 #1      C6 #6      C9        9   8   1   1     0     158.292     0.104   0.000  -0.300   0.500
 N2   N1 #1      C6 #6      H1        9   8   1   5     0     -79.536    -0.170   0.000  -0.300   0.500
 N2   N1 #1      C7 #7      O10       9   8   1   6     0      59.162    -0.221   0.000  -0.300   0.500
 N2   N1 #1      C7 #7      H71       9   8   1   5     0    -177.765     0.001   0.000  -0.300   0.500
 N2   N1 #1      C7 #7      H72       9   8   1   5     0     -58.859    -0.219   0.000  -0.300   0.500
 N2   C3 #3      N4 #4      N5        9   3   9   9     1      13.454     0.097   0.000   1.800   0.000
 N2   C3 #3      C8 #8      H81       9   3   1   5     0    -120.646     0.596   0.000   0.400   0.300
 N2   C3 #3      C8 #8      H82       9   3   1   5     0      -0.334     0.300   0.000   0.400   0.300
 N2   C3 #3      C8 #8      H83       9   3   1   5     0     119.984     0.600   0.000   0.400   0.300
 C3   N2 #2      N1 #1      C6        3   9   8   1     0     -28.104     0.799   0.000   3.600   0.000
 C3   N2 #2      N1 #1      C7        3   9   8   1     0    -162.808     0.315   0.000   3.600   0.000
 C3   N4 #4      N5 #5      C6        3   9   9   1     0       0.671     0.002   0.000  12.000   0.000
 N4   C3 #3      C8 #8      H81       9   3   1   5     2      59.408     0.371   0.000   0.500   0.350
 N4   C3 #3      C8 #8      H82       9   3   1   5     2     179.720     0.000   0.000   0.500   0.350
 N4   C3 #3      C8 #8      H83       9   3   1   5     2     -59.962     0.375   0.000   0.500   0.350
 N4   N5 #5      C6 #6      C9        9   9   1   1     0    -148.469     0.000   0.000   0.000   0.000
 N4   N5 #5      C6 #6      H1        9   9   1   5     0      95.444     0.000   0.000   0.000   0.000
 N5   N4 #4      C3 #3      C8        9   9   3   1     1    -166.604     0.097   0.000   1.800   0.000
 N5   C6 #6      N1 #1      C7        9   1   8   1     0     174.675     0.007   0.000  -0.300   0.500
 N5   C6 #6      C9 #9      H91       9   1   1   5     0    -169.497     0.022   0.000   0.000   0.300
 N5   C6 #6      C9 #9      H92       9   1   1   5     0     -50.036     0.020   0.000   0.000   0.300
 N5   C6 #6      C9 #9      H93       9   1   1   5     0      68.795     0.016   0.000   0.000   0.300
 C6   N1 #1      C7 #7      O10       1   8   1   6     0     -77.062    -0.192   0.000  -0.300   0.500
 C6   N1 #1      C7 #7      H71       1   8   1   5     0      46.011     0.206   0.393  -0.385   0.562
 C6   N1 #1      C7 #7      H72       1   8   1   5     0     164.917     0.064   0.393  -0.385   0.562
 C7   N1 #1      C6 #6      C9        1   8   1   1     0     -66.271     0.358  -0.439   0.786   0.272
 C7   N1 #1      C6 #6      H1        1   8   1   5     0      55.902     0.049   0.393  -0.385   0.562
 H71  C7 #7      O10 #10    H10       5   1   6  21     0    -166.691     0.034   0.596  -0.276   0.346
 H72  C7 #7      O10 #10    H10       5   1   6  21     0      78.310     0.167   0.596  -0.276   0.346
 H91  C9 #9      C6 #6      H1        5   1   1   5     0     -54.905    -0.699   0.284  -1.386   0.314
 H92  C9 #9      C6 #6      H1        5   1   1   5     0      64.556    -0.923   0.284  -1.386   0.314
 H93  C9 #9      C6 #6      H1        5   1   1   5     0    -176.612    -0.002   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.7031


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    38.398    14.806    31.499   -16.693    25.987    -2.395

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      N1 #1       2.713    2.814    4.333   -1.519    9.264  3.917  0.071 
 N5 #5      N2 #2       2.775    1.519    2.601   -1.082   10.909  3.789  0.072 
 C6 #6      C3 #3       2.650    3.817    5.624   -1.808   28.558  3.961  0.068 
 C7 #7      C3 #3       3.539   -0.007    0.275   -0.282   22.898  3.961  0.068 
 C7 #7      N4 #4       4.132   -0.060    0.029   -0.090   -9.214  3.867  0.069 
 C7 #7      N5 #5       3.754   -0.067    0.101   -0.168   -8.858  3.867  0.069 
 C8 #8      N1 #1       3.654   -0.039    0.207   -0.245   -1.998  3.984  0.070 
 C8 #8      N5 #5       3.575   -0.046    0.186   -0.231   -1.031  3.867  0.069 
 C8 #8      C6 #6       4.130   -0.063    0.037   -0.099    2.501  3.938  0.068 
 C9 #9      N2 #2       3.721   -0.065    0.113   -0.178    0.000  3.867  0.069 
 C9 #9      C3 #3       4.022   -0.067    0.056   -0.123    0.000  3.961  0.068 
 C9 #9      N4 #4       3.522   -0.032    0.223   -0.255    0.000  3.867  0.069 
 C9 #9      C7 #7       3.035    0.725    1.458   -0.733    0.000  3.938  0.068 
 O10 #10    N2 #2       2.809    0.900    1.740   -0.840   29.800  3.682  0.073 
 O10 #10    C3 #3       3.887   -0.066    0.050   -0.116  -34.416  3.799  0.067 
 O10 #10    N5 #5       4.279   -0.044    0.010   -0.054   12.831  3.682  0.073 
 O10 #10    C6 #6       3.015    0.407    0.986   -0.580  -28.508  3.771  0.068 
 O10 #10    C9 #9       3.868   -0.066    0.049   -0.115    0.000  3.771  0.068 
 H71 #11    N2 #2       3.337   -0.029    0.055   -0.083    0.000  3.489  0.031 
 H71 #11    C6 #6       2.665    0.516    0.909   -0.393    0.000  3.599  0.028 
 H71 #11    C9 #9       2.678    0.485    0.865   -0.381    0.000  3.599  0.028 
 H72 #12    N2 #2       2.647    0.416    0.789   -0.373    0.000  3.489  0.031 
 H72 #12    C3 #3       3.920   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H72 #12    C6 #6       3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H81 #13    N2 #2       3.131   -0.006    0.120   -0.126    0.000  3.489  0.031 
 H81 #13    N4 #4       2.691    0.329    0.665   -0.335    0.000  3.489  0.031 
 H81 #13    N5 #5       3.805   -0.025    0.010   -0.035    0.000  3.489  0.031 
 H82 #14    N1 #1       3.888   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H82 #14    N2 #2       2.527    0.749    1.251   -0.502    0.000  3.489  0.031 
 H82 #14    N4 #4       3.351   -0.029    0.052   -0.081    0.000  3.489  0.031 
 H83 #15    N2 #2       3.128   -0.006    0.122   -0.127    0.000  3.489  0.031 
 H83 #15    N4 #4       2.695    0.322    0.654   -0.332    0.000  3.489  0.031 
 H91 #16    N1 #1       2.859    0.250    0.528   -0.278    0.000  3.667  0.028 
 H91 #16    N5 #5       3.377   -0.030    0.047   -0.077    0.000  3.489  0.031 
 H91 #16    C7 #7       2.834    0.217    0.482   -0.265    0.000  3.599  0.028 
 H91 #16    O10 #10     3.593   -0.030    0.013   -0.042    0.000  3.325  0.035 
 H91 #16    H71 #11     2.132    0.575    0.942   -0.367    0.000  2.970  0.022 
 H92 #17    N1 #1       3.441   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H92 #17    N4 #4       3.805   -0.025    0.010   -0.035    0.000  3.489  0.031 
 H92 #17    N5 #5       2.563    0.632    1.091   -0.459    0.000  3.489  0.031 
 H93 #18    N1 #1       2.737    0.459    0.827   -0.368    0.000  3.667  0.028 
 H93 #18    N4 #4       3.685   -0.028    0.015   -0.044    0.000  3.489  0.031 
 H93 #18    N5 #5       2.727    0.270    0.577   -0.308    0.000  3.489  0.031 
 H93 #18    C7 #7       3.372   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H93 #18    H71 #11     3.023   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H10 #19    N1 #1       2.286    0.017    0.107   -0.090  -20.768  2.657  0.017 
 H10 #19    N2 #2       2.240    0.008    0.092   -0.084  -29.174  2.561  0.018 
 H10 #19    C3 #3       3.256   -0.033    0.039   -0.071   24.110  3.299  0.033 
 H10 #19    C6 #6       3.080   -0.027    0.072   -0.099   21.901  3.276  0.033 
 H10 #19    H71 #11     2.790   -0.021    0.021   -0.043    0.000  2.792  0.021 
 H10 #19    H72 #12     2.319    0.060    0.201   -0.141    0.000  2.792  0.021 
 H1 #20     N2 #2       2.851    0.125    0.357   -0.232    0.000  3.489  0.031 
 H1 #20     C3 #3       3.096    0.040    0.195   -0.155    0.000  3.633  0.027 
 H1 #20     N4 #4       2.889    0.095    0.308   -0.213    0.000  3.489  0.031 
 H1 #20     C7 #7       2.675    0.491    0.875   -0.383    0.000  3.599  0.028 
 H1 #20     O10 #10     2.713    0.146    0.411   -0.265    0.000  3.325  0.035 
 H1 #20     H71 #11     2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H1 #20     H91 #16     2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H1 #20     H92 #17     2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H1 #20     H93 #18     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H1 #20     H10 #19     2.804   -0.021    0.020   -0.041    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUGMUN

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    N1 #2         9    N2 #3        42    C1 #4         3
 C2 #5         4    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    H1 #12       21
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -O-    N1 #2       N=C    N2 #3       NSP    C1 #4       C=N 
 C2 #5       CSP    C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     H1 #12      HO  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.337    N1 #2     -0.513    N2 #3     -0.557    C1 #4      0.469
 C2 #5      0.452    C3 #6      0.086    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.150    C8 #11    -0.150    H1 #12     0.400
 H4 #13     0.150    H5 #14     0.150    H6 #15     0.150    H7 #16     0.150
 H8 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H1 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     83.65885
 
 Bond Stretching          1.85511
 Angle Bending            5.51224
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.76946
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       39.25140
     vdW Attraction     -17.00916
     Net vdW             22.24224
 Electrostatic           53.27980
 
     RMS gradient =  1.90E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #2          6    9     0      1.402    1.395    0.007     0.014     4.491
 O1 #1      H1 #12         6   21     0      0.976    0.972    0.004     0.010     7.794
 N1 #2      C1 #4          9    3     0      1.304    1.290    0.014     0.135    10.077
 N2 #3      C2 #5         42    4     0      1.164    1.160    0.004     0.015    16.582
 C1 #4      C2 #5          3    4     1      1.452    1.438    0.014     0.066     5.135
 C1 #4      C3 #6          3   37     1      1.485    1.457    0.028     0.245     4.488
 C3 #6      C4 #7         37   37     0      1.403    1.374    0.029     0.323     5.573
 C3 #6      C8 #11        37   37     0      1.403    1.374    0.029     0.315     5.573
 C4 #7      C5 #8         37   37     0      1.397    1.374    0.023     0.196     5.573
 C4 #7      H4 #13        37    5     0      1.088    1.084    0.004     0.007     5.306
 C5 #8      C6 #9         37   37     0      1.393    1.374    0.019     0.140     5.573
 C5 #8      H5 #14        37    5     0      1.087    1.084    0.003     0.005     5.306
 C6 #9      C7 #10        37   37     0      1.394    1.374    0.020     0.149     5.573
 C6 #9      H6 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #10     C8 #11        37   37     0      1.398    1.374    0.024     0.218     5.573
 C7 #10     H7 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C8 #11     H8 #17        37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     1.8551


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1     9    6   21    0     102.900    101.592      1.308      0.041      1.115
 O1   N1 #2      C1     6    9    3    0     113.235    106.872      6.363      1.339      1.579
 N1   C1 #4      C2     9    3    4    1     118.595    109.833      8.762      1.884      1.192
 N1   C1 #4      C3     9    3   37    1     122.313    119.569      2.744      0.161      0.997
 C2   C1 #4      C3     4    3   37    2     119.092    114.081      5.011      0.512      0.964
 N2   C2 #5      C1    42    4    3    1     176.831    180.000     -3.169      0.103      0.469
 C1   C3 #6      C4     3   37   37    1     118.843    114.475      4.368      0.324      0.798
 C1   C3 #6      C8     3   37   37    1     122.056    114.475      7.581      0.952      0.798
 C4   C3 #6      C8    37   37   37    0     119.101    119.977     -0.876      0.011      0.669
 C3   C4 #7      C5    37   37   37    0     120.465    119.977      0.488      0.003      0.669
 C3   C4 #7      H4    37   37    5    0     120.704    120.571      0.133      0.000      0.563
 C5   C4 #7      H4    37   37    5    0     118.830    120.571     -1.741      0.038      0.563
 C4   C5 #8      C6    37   37   37    0     120.020    119.977      0.043      0.000      0.669
 C4   C5 #8      H5    37   37    5    0     119.963    120.571     -0.608      0.005      0.563
 C6   C5 #8      H5    37   37    5    0     120.017    120.571     -0.554      0.004      0.563
 C5   C6 #9      C7    37   37   37    0     119.994    119.977      0.017      0.000      0.669
 C5   C6 #9      H6    37   37    5    0     120.001    120.571     -0.570      0.004      0.563
 C7   C6 #9      H6    37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C6   C7 #10     C8    37   37   37    0     120.222    119.977      0.245      0.001      0.669
 C6   C7 #10     H7    37   37    5    0     119.857    120.571     -0.714      0.006      0.563
 C8   C7 #10     H7    37   37    5    0     119.921    120.571     -0.650      0.005      0.563
 C3   C8 #11     C7    37   37   37    0     120.197    119.977      0.220      0.001      0.669
 C3   C8 #11     H8    37   37    5    0     121.920    120.571      1.349      0.022      0.563
 C7   C8 #11     H8    37   37    5    0     117.882    120.571     -2.689      0.091      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.5122


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1     9    6   21    0     102.900      1.308      0.007      0.006      0.300
 H1   O1 #1      N1    21    6    9    0     102.900      1.308      0.004      0.001      0.100
 O1   N1 #2      C1     6    9    3    0     113.235      6.363      0.007      0.031      0.300
 C1   N1 #2      O1     3    9    6    0     113.235      6.363      0.014      0.066      0.300
 N1   C1 #4      C2     9    3    4    1     118.595      8.762      0.014      0.091      0.300
 C2   C1 #4      N1     4    3    9    1     118.595      8.762      0.014      0.089      0.300
 N1   C1 #4      C3     9    3   37    2     122.313      2.744      0.014      0.029      0.300
 C3   C1 #4      N1    37    3    9    2     122.313      2.744      0.028      0.059      0.300
 C2   C1 #4      C3     4    3   37    3     119.092      5.011      0.014      0.051      0.300
 C3   C1 #4      C2    37    3    4    3     119.092      5.011      0.028      0.107      0.300
 C1   C3 #6      C4     3   37   37    1     118.843      4.368      0.028      0.056      0.179
 C4   C3 #6      C1    37   37    3    1     118.843      4.368      0.029      0.070      0.217
 C1   C3 #6      C8     3   37   37    1     122.056      7.581      0.028      0.097      0.179
 C8   C3 #6      C1    37   37    3    1     122.056      7.581      0.029      0.119      0.217
 C4   C3 #6      C8    37   37   37    0     119.101     -0.876      0.029      0.026     -0.411
 C8   C3 #6      C4    37   37   37    0     119.101     -0.876      0.029      0.026     -0.411
 C3   C4 #7      C5    37   37   37    0     120.465      0.488      0.029     -0.015     -0.411
 C5   C4 #7      C3    37   37   37    0     120.465      0.488      0.023     -0.011     -0.411
 C3   C4 #7      H4    37   37    5    0     120.704      0.133      0.029      0.002      0.250
 H4   C4 #7      C3     5   37   37    0     120.704      0.133      0.004      0.000      0.279
 C5   C4 #7      H4    37   37    5    0     118.830     -1.741      0.023     -0.025      0.250
 H4   C4 #7      C5     5   37   37    0     118.830     -1.741      0.004     -0.005      0.279
 C4   C5 #8      C6    37   37   37    0     120.020      0.043      0.023     -0.001     -0.411
 C6   C5 #8      C4    37   37   37    0     120.020      0.043      0.019     -0.001     -0.411
 C4   C5 #8      H5    37   37    5    0     119.963     -0.608      0.023     -0.009      0.250
 H5   C5 #8      C4     5   37   37    0     119.963     -0.608      0.003     -0.001      0.279
 C6   C5 #8      H5    37   37    5    0     120.017     -0.554      0.019     -0.007      0.250
 H5   C5 #8      C6     5   37   37    0     120.017     -0.554      0.003     -0.001      0.279
 C5   C6 #9      C7    37   37   37    0     119.994      0.017      0.019      0.000     -0.411
 C7   C6 #9      C5    37   37   37    0     119.994      0.017      0.020      0.000     -0.411
 C5   C6 #9      H6    37   37    5    0     120.001     -0.570      0.019     -0.007      0.250
 H6   C6 #9      C5     5   37   37    0     120.001     -0.570      0.004     -0.001      0.279
 C7   C6 #9      H6    37   37    5    0     120.005     -0.566      0.020     -0.007      0.250
 H6   C6 #9      C7     5   37   37    0     120.005     -0.566      0.004     -0.001      0.279
 C6   C7 #10     C8    37   37   37    0     120.222      0.245      0.020     -0.005     -0.411
 C8   C7 #10     C6    37   37   37    0     120.222      0.245      0.024     -0.006     -0.411
 C6   C7 #10     H7    37   37    5    0     119.857     -0.714      0.020     -0.009      0.250
 H7   C7 #10     C6     5   37   37    0     119.857     -0.714      0.004     -0.002      0.279
 C8   C7 #10     H7    37   37    5    0     119.921     -0.650      0.024     -0.010      0.250
 H7   C7 #10     C8     5   37   37    0     119.921     -0.650      0.004     -0.002      0.279
 C3   C8 #11     C7    37   37   37    0     120.197      0.220      0.029     -0.007     -0.411
 C7   C8 #11     C3    37   37   37    0     120.197      0.220      0.024     -0.005     -0.411
 C3   C8 #11     H8    37   37    5    0     121.920      1.349      0.029      0.024      0.250
 H8   C8 #11     C3     5   37   37    0     121.920      1.349      0.004      0.004      0.279
 C7   C8 #11     H8    37   37    5    0     117.882     -2.689      0.024     -0.040      0.250
 H8   C8 #11     C7     5   37   37    0     117.882     -2.689      0.004     -0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7695


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C3 #6          9  3  4 37         0.000       0.000      0.130
 N1   C1   C3   C2 #5          9  3 37  4         0.000       0.000      0.130
 C2   C1   C3   N1 #2          4  3 37  9         0.000       0.000      0.130
 C1   C3   C4   C8 #11         3 37 37 37         0.000       0.000      0.027
 C1   C3   C8   C4 #7          3 37 37 37         0.000       0.000      0.027
 C4   C3   C8   C1 #4         37 37 37  3         0.000       0.000      0.027
 C3   C4   C5   H4 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #14        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #15        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #10        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #8         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #16        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #11        37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #9         37 37  5 37         0.000       0.000      0.015
 C3   C8   C7   H8 #17        37 37 37  5         0.000       0.000      0.015
 C3   C8   H8   C7 #10        37 37  5 37         0.000       0.000      0.015
 C7   C8   H8   C3 #6         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #2      C1 #4      C2        6   9   3   4     0       0.002     0.000   0.000  16.000   0.000
 O1   N1 #2      C1 #4      C3        6   9   3  37     0    -180.000     0.000   0.000  16.000   0.000
 N1   C1 #4      C3 #6      C4        9   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 N1   C1 #4      C3 #6      C8        9   3  37  37     1    -180.000     0.000   0.000   2.500   0.000
 C1   N1 #2      O1 #1      H1        3   9   6  21     0     180.000     0.000   0.000   3.600   0.000
 C1   C3 #6      C4 #7      C5        3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C3 #6      C4 #7      H4        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C3 #6      C8 #11     C7        3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C3 #6      C8 #11     H8        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #4      C3 #6      C4        4   3  37  37     1     179.998     0.000   0.000   2.500   0.000
 C2   C1 #4      C3 #6      C8        4   3  37  37     1      -0.001     0.000   0.000   2.500   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C8 #11     C7 #10     C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C8 #11     C7 #10     H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C3 #6      C8 #11     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C3 #6      C8 #11     H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C3 #6      C4 #7      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 H4   C4 #7      C5 #8      H5        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C5 #8      C6 #9      H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #9      C7 #10     H7        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H7   C7 #10     C8 #11     H8        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    75.522    22.242    39.251   -17.009    53.280     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      O1 #1       3.311    0.009    0.324   -0.316   18.549  3.742  0.071 
 N2 #3      N1 #2       3.456   -0.018    0.269   -0.286   20.303  3.841  0.072 
 C2 #5      O1 #1       2.552    4.532    6.516   -1.983  -14.586  3.909  0.064 
 C3 #6      O1 #1       3.673   -0.047    0.149   -0.197   -1.943  3.936  0.063 
 C3 #6      N2 #3       3.556    0.025    0.344   -0.319   -3.316  4.055  0.068 
 C4 #7      O1 #1       4.257   -0.052    0.023   -0.075    3.897  3.936  0.063 
 C4 #7      N1 #2       2.862    1.920    3.103   -1.183    6.581  4.015  0.066 
 C4 #7      C2 #5       3.803   -0.032    0.217   -0.249   -4.383  4.174  0.068 
 C5 #8      N1 #2       4.259   -0.059    0.031   -0.090    5.931  4.015  0.066 
 C5 #8      C1 #4       3.778   -0.042    0.184   -0.227   -4.575  4.095  0.067 
 C6 #9      C1 #4       4.290   -0.062    0.037   -0.099   -5.381  4.095  0.067 
 C6 #9      C3 #6       2.805    3.822    5.631   -1.810   -1.128  4.193  0.068 
 C7 #10     C1 #4       3.803   -0.047    0.170   -0.217   -4.545  4.095  0.067 
 C7 #10     C2 #5       4.335   -0.064    0.042   -0.106   -5.136  4.174  0.068 
 C7 #10     C4 #7       2.788    4.047    5.926   -1.879    1.974  4.193  0.068 
 C8 #11     N1 #2       3.717   -0.045    0.175   -0.220    5.088  4.015  0.066 
 C8 #11     N2 #3       3.624   -0.007    0.275   -0.283    7.554  4.055  0.068 
 C8 #11     C2 #5       2.937    2.265    3.577   -1.312   -5.655  4.174  0.068 
 C8 #11     C5 #8       2.794    3.975    5.831   -1.856    1.971  4.193  0.068 
 H1 #12     C1 #4       3.029   -0.019    0.095   -0.114   15.168  3.299  0.033 
 H1 #12     C2 #5       3.516   -0.030    0.019   -0.049   16.842  3.384  0.032 
 H4 #13     N1 #2       2.542    0.699    1.183   -0.484   -9.860  3.489  0.031 
 H4 #13     C1 #4       2.700    0.481    0.855   -0.375    6.368  3.633  0.027 
 H4 #13     C6 #9       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H4 #13     C7 #10      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #13     C8 #11      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H5 #14     C3 #6       3.414   -0.006    0.091   -0.098    0.930  3.793  0.025 
 H5 #14     C7 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H5 #14     C8 #11      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #14     H4 #13      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 H6 #15     C3 #6       3.893   -0.024    0.018   -0.041    1.089  3.793  0.025 
 H6 #15     C4 #7       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #15     C8 #11      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H6 #15     H5 #14      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #16     C3 #6       3.413   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H7 #16     C4 #7       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #16     C5 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H7 #16     H6 #15      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H8 #17     N2 #3       2.971    0.077    0.271   -0.194   -9.186  3.563  0.030 
 H8 #17     C1 #4       2.787    0.315    0.621   -0.306    6.174  3.633  0.027 
 H8 #17     C2 #5       2.617    0.950    1.473   -0.523    8.443  3.763  0.025 
 H8 #17     C4 #7       3.420   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H8 #17     C5 #8       3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H8 #17     C6 #9       3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H8 #17     H7 #16      2.449    0.072    0.223   -0.151    2.242  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUGWIL01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    O1 #3        32    O2 #4        32
 O3 #5        32    O4 #6        32    N1 #7        43    C1 #8         1
 C2 #9         1    C3 #10        1    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5    H9 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   S2 #2       SO2N   O1 #3       O2S    O2 #4       O2S 
 O3 #5       O2S    O4 #6       O2S    N1 #7       NSO2   C1 #8       CR  
 C2 #9       CR     C3 #10      CR     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC     H9 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    S2 #2      1.333    O1 #3     -0.650    O2 #4     -0.650
 O3 #5     -0.650    O4 #6     -0.650    N1 #7     -0.632    C1 #8      0.105
 C2 #9      0.105    C3 #10     0.356    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H9 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    N1 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H9 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -157.51276
 
 Bond Stretching          0.86022
 Angle Bending            4.12588
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.65623
 Bond Torsion
     Rotatable Bonds      8.04052
     Ring Bonds           0.00000
     Total Torsion        8.04052
 Nonbonded
     vdW Repulsion       24.90786
     vdW Attraction     -17.05771
     Net vdW              7.85014
 Electrostatic         -177.73331
 
     RMS gradient =  9.50E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18   32     0      1.446    1.450   -0.004     0.010    10.748
 S1 #1      O2 #4         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      N1 #7         18   43     0      1.671    1.710   -0.039     0.382     3.301
 S1 #1      C1 #8         18    1     0      1.785    1.772    0.013     0.038     3.258
 S2 #2      O3 #5         18   32     0      1.447    1.450   -0.003     0.007    10.748
 S2 #2      O4 #6         18   32     0      1.451    1.450    0.001     0.001    10.748
 S2 #2      N1 #7         18   43     0      1.672    1.710   -0.038     0.371     3.301
 S2 #2      C2 #9         18    1     0      1.784    1.772    0.012     0.033     3.258
 N1 #7      C3 #10        43    1     0      1.473    1.472    0.001     0.000     3.971
 C1 #8      H1 #11         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #8      H2 #12         1    5     0      1.089    1.093   -0.004     0.007     4.766
 C1 #8      H3 #13         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C2 #9      H4 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #9      H5 #15         1    5     0      1.089    1.093   -0.004     0.007     4.766
 C2 #9      H6 #16         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C3 #10     H7 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #10     H8 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #10     H9 #19         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.8602


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.347    120.924     -1.577      0.087      1.569
 O1   S1 #1      N1    32   18   43    0     109.391    108.548      0.843      0.024      1.569
 O1   S1 #1      C1    32   18    1    0     108.220    107.066      1.154      0.042      1.446
 O2   S1 #1      N1    32   18   43    0     107.572    108.548     -0.976      0.033      1.569
 O2   S1 #1      C1    32   18    1    0     107.117    107.066      0.051      0.000      1.446
 N1   S1 #1      C1    43   18    1    0     104.148     98.014      6.134      1.144      1.449
 O3   S2 #2      O4    32   18   32    0     119.438    120.924     -1.486      0.077      1.569
 O3   S2 #2      N1    32   18   43    0     108.512    108.548     -0.036      0.000      1.569
 O3   S2 #2      C2    32   18    1    0     109.502    107.066      2.436      0.185      1.446
 O4   S2 #2      N1    32   18   43    0     107.207    108.548     -1.341      0.062      1.569
 O4   S2 #2      C2    32   18    1    0     106.458    107.066     -0.608      0.012      1.446
 N1   S2 #2      C2    43   18    1    0     104.761     98.014      6.747      1.378      1.449
 S1   N1 #7      S2    18   43   18    0     120.019    120.463     -0.444      0.005      1.144
 S1   N1 #7      C3    18   43    1    0     116.380    115.011      1.369      0.045      1.116
 S2   N1 #7      C3    18   43    1    0     114.334    115.011     -0.677      0.011      1.116
 S1   C1 #8      H1    18    1    5    0     107.355    106.855      0.500      0.004      0.663
 S1   C1 #8      H2    18    1    5    0     110.197    106.855      3.342      0.159      0.663
 S1   C1 #8      H3    18    1    5    0     109.417    106.855      2.562      0.094      0.663
 H1   C1 #8      H2     5    1    5    0     108.974    108.836      0.138      0.000      0.516
 H1   C1 #8      H3     5    1    5    0     109.252    108.836      0.416      0.002      0.516
 H2   C1 #8      H3     5    1    5    0     111.547    108.836      2.711      0.082      0.516
 S2   C2 #9      H4    18    1    5    0     107.394    106.855      0.539      0.004      0.663
 S2   C2 #9      H5    18    1    5    0     110.405    106.855      3.550      0.179      0.663
 S2   C2 #9      H6    18    1    5    0     109.044    106.855      2.189      0.069      0.663
 H4   C2 #9      H5     5    1    5    0     108.658    108.836     -0.178      0.000      0.516
 H4   C2 #9      H6     5    1    5    0     109.264    108.836      0.428      0.002      0.516
 H5   C2 #9      H6     5    1    5    0     111.962    108.836      3.126      0.108      0.516
 N1   C3 #10     H7    43    1    5    0     112.181    109.083      3.098      0.142      0.692
 N1   C3 #10     H8    43    1    5    0     110.929    109.083      1.846      0.051      0.692
 N1   C3 #10     H9    43    1    5    0     109.985    109.083      0.902      0.012      0.692
 H7   C3 #10     H8     5    1    5    0     108.013    108.836     -0.823      0.008      0.516
 H7   C3 #10     H9     5    1    5    0     105.920    108.836     -2.916      0.098      0.516
 H8   C3 #10     H9     5    1    5    0     109.663    108.836      0.827      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.1259


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.347     -1.577     -0.004      0.006      0.404
 O2   S1 #1      O1    32   18   32    0     119.347     -1.577      0.000      0.000      0.404
 O1   S1 #1      N1    32   18   43    0     109.391      0.843     -0.004     -0.003      0.384
 N1   S1 #1      O1    43   18   32    0     109.391      0.843     -0.039     -0.023      0.281
 O1   S1 #1      C1    32   18    1    0     108.220      1.154     -0.004     -0.004      0.390
 C1   S1 #1      O1     1   18   32    0     108.220      1.154      0.013     -0.003     -0.091
 O2   S1 #1      N1    32   18   43    0     107.572     -0.976      0.000      0.000      0.384
 N1   S1 #1      O2    43   18   32    0     107.572     -0.976     -0.039      0.027      0.281
 O2   S1 #1      C1    32   18    1    0     107.117      0.051      0.000      0.000      0.390
 C1   S1 #1      O2     1   18   32    0     107.117      0.051      0.013      0.000     -0.091
 N1   S1 #1      C1    43   18    1    0     104.148      6.134     -0.039     -0.361      0.607
 C1   S1 #1      N1     1   18   43    0     104.148      6.134      0.013     -0.002     -0.008
 O3   S2 #2      O4    32   18   32    0     119.438     -1.486     -0.003      0.004      0.404
 O4   S2 #2      O3    32   18   32    0     119.438     -1.486      0.001     -0.002      0.404
 O3   S2 #2      N1    32   18   43    0     108.512     -0.036     -0.003      0.000      0.384
 N1   S2 #2      O3    43   18   32    0     108.512     -0.036     -0.038      0.001      0.281
 O3   S2 #2      C2    32   18    1    0     109.502      2.436     -0.003     -0.007      0.390
 C2   S2 #2      O3     1   18   32    0     109.502      2.436      0.012     -0.007     -0.091
 O4   S2 #2      N1    32   18   43    0     107.207     -1.341      0.001     -0.002      0.384
 N1   S2 #2      O4    43   18   32    0     107.207     -1.341     -0.038      0.036      0.281
 O4   S2 #2      C2    32   18    1    0     106.458     -0.608      0.001     -0.001      0.390
 C2   S2 #2      O4     1   18   32    0     106.458     -0.608      0.012      0.002     -0.091
 N1   S2 #2      C2    43   18    1    0     104.761      6.747     -0.038     -0.391      0.607
 C2   S2 #2      N1     1   18   43    0     104.761      6.747      0.012     -0.002     -0.008
 S1   N1 #7      S2    18   43   18    0     120.019     -0.444     -0.039      0.022      0.500
 S2   N1 #7      S1    18   43   18    0     120.019     -0.444     -0.038      0.021      0.500
 S1   N1 #7      C3    18   43    1    0     116.380      1.369     -0.039     -0.066      0.500
 C3   N1 #7      S1     1   43   18    0     116.380      1.369      0.001      0.001      0.300
 S2   N1 #7      C3    18   43    1    0     114.334     -0.677     -0.038      0.032      0.500
 C3   N1 #7      S2     1   43   18    0     114.334     -0.677      0.001      0.000      0.300
 S1   C1 #8      H1    18    1    5    0     107.355      0.500      0.013      0.004      0.218
 H1   C1 #8      S1     5    1   18    0     107.355      0.500      0.000      0.000      0.121
 S1   C1 #8      H2    18    1    5    0     110.197      3.342      0.013      0.024      0.218
 H2   C1 #8      S1     5    1   18    0     110.197      3.342     -0.004     -0.004      0.121
 S1   C1 #8      H3    18    1    5    0     109.417      2.562      0.013      0.018      0.218
 H3   C1 #8      S1     5    1   18    0     109.417      2.562     -0.002     -0.002      0.121
 H1   C1 #8      H2     5    1    5    0     108.974      0.138      0.000      0.000      0.115
 H2   C1 #8      H1     5    1    5    0     108.974      0.138     -0.004      0.000      0.115
 H1   C1 #8      H3     5    1    5    0     109.252      0.416      0.000      0.000      0.115
 H3   C1 #8      H1     5    1    5    0     109.252      0.416     -0.002      0.000      0.115
 H2   C1 #8      H3     5    1    5    0     111.547      2.711     -0.004     -0.003      0.115
 H3   C1 #8      H2     5    1    5    0     111.547      2.711     -0.002     -0.002      0.115
 S2   C2 #9      H4    18    1    5    0     107.394      0.539      0.012      0.004      0.218
 H4   C2 #9      S2     5    1   18    0     107.394      0.539      0.000      0.000      0.121
 S2   C2 #9      H5    18    1    5    0     110.405      3.550      0.012      0.023      0.218
 H5   C2 #9      S2     5    1   18    0     110.405      3.550     -0.004     -0.005      0.121
 S2   C2 #9      H6    18    1    5    0     109.044      2.189      0.012      0.014      0.218
 H6   C2 #9      S2     5    1   18    0     109.044      2.189     -0.002     -0.001      0.121
 H4   C2 #9      H5     5    1    5    0     108.658     -0.178      0.000      0.000      0.115
 H5   C2 #9      H4     5    1    5    0     108.658     -0.178     -0.004      0.000      0.115
 H4   C2 #9      H6     5    1    5    0     109.264      0.428      0.000      0.000      0.115
 H6   C2 #9      H4     5    1    5    0     109.264      0.428     -0.002      0.000      0.115
 H5   C2 #9      H6     5    1    5    0     111.962      3.126     -0.004     -0.004      0.115
 H6   C2 #9      H5     5    1    5    0     111.962      3.126     -0.002     -0.001      0.115
 N1   C3 #10     H7    43    1    5    0     112.181      3.098      0.001      0.002      0.300
 H7   C3 #10     N1     5    1   43    0     112.181      3.098      0.000      0.000      0.100
 N1   C3 #10     H8    43    1    5    0     110.929      1.846      0.001      0.001      0.300
 H8   C3 #10     N1     5    1   43    0     110.929      1.846      0.001      0.001      0.100
 N1   C3 #10     H9    43    1    5    0     109.985      0.902      0.001      0.001      0.300
 H9   C3 #10     N1     5    1   43    0     109.985      0.902      0.002      0.000      0.100
 H7   C3 #10     H8     5    1    5    0     108.013     -0.823      0.000      0.000      0.115
 H8   C3 #10     H7     5    1    5    0     108.013     -0.823      0.001      0.000      0.115
 H7   C3 #10     H9     5    1    5    0     105.920     -2.916      0.000      0.000      0.115
 H9   C3 #10     H7     5    1    5    0     105.920     -2.916      0.002     -0.001      0.115
 H8   C3 #10     H9     5    1    5    0     109.663      0.827      0.001      0.000      0.115
 H9   C3 #10     H8     5    1    5    0     109.663      0.827      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6562


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   S2   C3 #10        18 43 18  1        31.038       0.000      0.000
 S1   N1   C3   S2 #2         18 43  1 18       -29.890       0.000      0.000
 S2   N1   C3   S1 #1         18 43  1 18        29.339       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #7      S2 #2      O3       18  43  18  32     0     -50.757     0.020   0.000   0.000   0.350
 S1   N1 #7      S2 #2      O4       18  43  18  32     0     178.982     0.000   0.000   0.000   0.350
 S1   N1 #7      S2 #2      C2       18  43  18   1     0      66.134     0.009   0.000   0.000   0.350
 S1   N1 #7      C3 #10     H7       18  43   1   5     0     -29.007     0.119   0.357  -0.918   0.000
 S1   N1 #7      C3 #10     H8       18  43   1   5     0      91.887    -0.744   0.357  -0.918   0.000
 S1   N1 #7      C3 #10     H9       18  43   1   5     0    -146.617    -0.248   0.357  -0.918   0.000
 S2   N1 #7      S1 #1      O1       18  43  18  32     0     -39.446     0.092   0.000   0.000   0.350
 S2   N1 #7      S1 #1      O2       18  43  18  32     0    -170.477     0.021   0.000   0.000   0.350
 S2   N1 #7      S1 #1      C1       18  43  18   1     0      76.057     0.058   0.000   0.000   0.350
 S2   N1 #7      C3 #10     H7       18  43   1   5     0    -175.851    -0.004   0.357  -0.918   0.000
 S2   N1 #7      C3 #10     H8       18  43   1   5     0     -54.957    -0.334   0.357  -0.918   0.000
 S2   N1 #7      C3 #10     H9       18  43   1   5     0      66.539    -0.523   0.357  -0.918   0.000
 O1   S1 #1      N1 #7      C3       32  18  43   1     0     175.691     0.029   1.588   1.499   1.410
 O1   S1 #1      C1 #8      H1       32  18   1   5     0     -71.866     0.565   0.000   0.585   0.388
 O1   S1 #1      C1 #8      H2       32  18   1   5     0      46.684     0.355   0.000   0.585   0.388
 O1   S1 #1      C1 #8      H3       32  18   1   5     0     169.681     0.046   0.000   0.585   0.388
 O2   S1 #1      N1 #7      C3       32  18  43   1     0      44.660     2.315   1.588   1.499   1.410
 O2   S1 #1      C1 #8      H1       32  18   1   5     0      58.019     0.422   0.000   0.585   0.388
 O2   S1 #1      C1 #8      H2       32  18   1   5     0     176.569     0.005   0.000   0.585   0.388
 O2   S1 #1      C1 #8      H3       32  18   1   5     0     -60.434     0.443   0.000   0.585   0.388
 O3   S2 #2      N1 #7      C3       32  18  43   1     0      94.780     3.096   1.588   1.499   1.410
 O3   S2 #2      C2 #9      H4       32  18   1   5     0     -81.782     0.686   0.000   0.585   0.388
 O3   S2 #2      C2 #9      H5       32  18   1   5     0      36.527     0.336   0.000   0.585   0.388
 O3   S2 #2      C2 #9      H6       32  18   1   5     0     159.931     0.166   0.000   0.585   0.388
 O4   S2 #2      N1 #7      C3       32  18  43   1     0     -35.481     2.451   1.588   1.499   1.410
 O4   S2 #2      C2 #9      H4       32  18   1   5     0      48.631     0.363   0.000   0.585   0.388
 O4   S2 #2      C2 #9      H5       32  18   1   5     0     166.940     0.073   0.000   0.585   0.388
 O4   S2 #2      C2 #9      H6       32  18   1   5     0     -69.656     0.539   0.000   0.585   0.388
 N1   S1 #1      C1 #8      H1       43  18   1   5     0     171.810    -0.003   0.000  -0.412   0.121
 N1   S1 #1      C1 #8      H2       43  18   1   5     0     -69.640    -0.355   0.000  -0.412   0.121
 N1   S1 #1      C1 #8      H3       43  18   1   5     0      53.357    -0.262   0.000  -0.412   0.121
 N1   S2 #2      C2 #9      H4       43  18   1   5     0     162.010    -0.014   0.000  -0.412   0.121
 N1   S2 #2      C2 #9      H5       43  18   1   5     0     -79.681    -0.369   0.000  -0.412   0.121
 N1   S2 #2      C2 #9      H6       43  18   1   5     0      43.723    -0.176   0.000  -0.412   0.121
 C1   S1 #1      N1 #7      C3        1  18  43   1     0     -68.806    -1.032  -0.914  -0.482   0.179
 C2   S2 #2      N1 #7      C3        1  18  43   1     0    -148.330    -0.104  -0.914  -0.482   0.179

   TOTAL TORSION STRAIN ENERGY =     8.0405


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -161.843     7.850    24.908   -17.058  -177.733     8.041

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S2 #2       3.136    0.524    1.517   -0.994  -67.717  3.830  0.136 
 O2 #4      S2 #2       4.078   -0.119    0.060   -0.180  -52.265  3.830  0.136 
 O3 #5      S1 #1       3.205    0.325    1.188   -0.864  -66.288  3.830  0.136 
 O3 #5      O1 #3       3.363   -0.054    0.193   -0.247   41.108  3.620  0.076 
 O4 #6      S1 #1       4.081   -0.119    0.060   -0.179  -52.225  3.830  0.136 
 C1 #8      S2 #2       3.543   -0.012    0.551   -0.563    9.719  3.968  0.135 
 C1 #8      O3 #5       3.117    0.249    0.745   -0.495   -7.169  3.795  0.069 
 C2 #9      S1 #1       3.439    0.101    0.785   -0.683   10.008  3.968  0.135 
 C2 #9      O1 #3       2.935    0.701    1.431   -0.730   -7.606  3.795  0.069 
 C2 #9      C1 #8       4.511   -0.044    0.011   -0.056    0.806  3.938  0.068 
 C3 #10     O1 #3       3.882   -0.067    0.052   -0.119  -14.646  3.795  0.069 
 C3 #10     O2 #4       2.949    0.655    1.363   -0.709  -19.202  3.795  0.069 
 C3 #10     O3 #5       3.390   -0.007    0.281   -0.288  -16.741  3.795  0.069 
 C3 #10     O4 #6       2.833    1.141    2.056   -0.916  -19.971  3.795  0.069 
 C3 #10     C1 #8       3.273    0.190    0.640   -0.451    2.804  3.938  0.068 
 C3 #10     C2 #9       4.024   -0.066    0.051   -0.118    2.288  3.938  0.068 
 H1 #11     O1 #3       2.942    0.017    0.183   -0.166    0.000  3.368  0.034 
 H1 #11     O2 #4       2.814    0.085    0.307   -0.222    0.000  3.368  0.034 
 H1 #11     N1 #7       3.662   -0.029    0.021   -0.050    0.000  3.563  0.030 
 H2 #12     S2 #2       3.287   -0.016    0.196   -0.212    0.000  3.643  0.054 
 H2 #12     O1 #3       2.799    0.097    0.326   -0.230    0.000  3.368  0.034 
 H2 #12     O2 #4       3.534   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H2 #12     O3 #5       2.463    0.738    1.260   -0.522    0.000  3.368  0.034 
 H2 #12     N1 #7       3.020    0.051    0.225   -0.174    0.000  3.563  0.030 
 H2 #12     C3 #10      3.740   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H3 #13     S2 #2       3.803   -0.051    0.031   -0.082    0.000  3.643  0.054 
 H3 #13     O1 #3       3.534   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H3 #13     O2 #4       2.863    0.053    0.251   -0.198    0.000  3.368  0.034 
 H3 #13     O3 #5       3.440   -0.034    0.026   -0.060    0.000  3.368  0.034 
 H3 #13     N1 #7       2.868    0.158    0.401   -0.243    0.000  3.563  0.030 
 H3 #13     C3 #10      2.887    0.160    0.395   -0.235    0.000  3.599  0.028 
 H4 #14     O3 #5       3.045   -0.012    0.121   -0.133    0.000  3.368  0.034 
 H4 #14     O4 #6       2.733    0.159    0.427   -0.268    0.000  3.368  0.034 
 H4 #14     N1 #7       3.653   -0.029    0.022   -0.050    0.000  3.563  0.030 
 H5 #15     S1 #1       3.290   -0.017    0.193   -0.211    0.000  3.643  0.054 
 H5 #15     O1 #3       2.392    1.038    1.667   -0.629    0.000  3.368  0.034 
 H5 #15     O3 #5       2.769    0.122    0.368   -0.246    0.000  3.368  0.034 
 H5 #15     O4 #6       3.518   -0.032    0.020   -0.052    0.000  3.368  0.034 
 H5 #15     N1 #7       3.126    0.011    0.150   -0.139    0.000  3.563  0.030 
 H6 #16     S1 #1       3.520   -0.052    0.084   -0.136    0.000  3.643  0.054 
 H6 #16     O1 #3       3.082   -0.018    0.105   -0.123    0.000  3.368  0.034 
 H6 #16     O3 #5       3.528   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H6 #16     O4 #6       2.918    0.027    0.202   -0.175    0.000  3.368  0.034 
 H6 #16     N1 #7       2.802    0.234    0.517   -0.282    0.000  3.563  0.030 
 H7 #17     S1 #1       2.743    0.802    1.484   -0.681    0.000  3.643  0.054 
 H7 #17     S2 #2       3.613   -0.054    0.060   -0.115    0.000  3.643  0.054 
 H7 #17     O2 #4       2.465    0.729    1.247   -0.518    0.000  3.368  0.034 
 H7 #17     C1 #8       3.344   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H7 #17     H3 #13      2.852   -0.020    0.036   -0.056    0.000  2.970  0.022 
 H8 #18     S1 #1       3.191    0.022    0.279   -0.257    0.000  3.643  0.054 
 H8 #18     S2 #2       2.845    0.477    1.016   -0.539    0.000  3.643  0.054 
 H8 #18     O2 #4       3.637   -0.029    0.013   -0.042    0.000  3.368  0.034 
 H8 #18     O3 #5       3.177   -0.029    0.072   -0.101    0.000  3.368  0.034 
 H8 #18     O4 #6       2.967    0.008    0.166   -0.157    0.000  3.368  0.034 
 H8 #18     C1 #8       3.195    0.001    0.123   -0.122    0.000  3.599  0.028 
 H8 #18     H3 #13      2.576    0.016    0.125   -0.109    0.000  2.970  0.022 
 H9 #19     S1 #1       3.547   -0.053    0.076   -0.129    0.000  3.643  0.054 
 H9 #19     S2 #2       2.926    0.301    0.751   -0.450    0.000  3.643  0.054 
 H9 #19     O4 #6       2.596    0.368    0.741   -0.373    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUJHEV

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           8
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    C1 #4         2
 C2 #5         2    C3 #6         2    C4 #7         2    N1 #8        10
 C5 #9         3    C6 #10        1    O3 #11        7    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H61 #16       5
 H62 #17       5    H63 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    C1 #4       C=C 
 C2 #5       C=C    C3 #6       C=C    C4 #7       C=C    N1 #8       NC=O
 C5 #9       C=ON   C6 #10      CR     O3 #11      O=CN   H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H61 #16     HC  
 H62 #17     HC     H63 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.334    O1 #2     -0.650    O2 #3     -0.650    C1 #4     -0.041
 C2 #5     -0.167    C3 #6     -0.167    C4 #7     -0.041    N1 #8     -0.278
 C5 #9      0.569    C6 #10     0.061    O3 #11    -0.570    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    N1 #8      0.000
 C5 #9      0.000    C6 #10     0.000    O3 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      4.35715
 
 Bond Stretching          1.80971
 Angle Bending            7.59210
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.41542
 Bond Torsion
     Rotatable Bonds      0.21506
     Ring Bonds           0.00000
     Total Torsion        0.21506
 Nonbonded
     vdW Repulsion       32.56201
     vdW Attraction     -16.39739
     Net vdW             16.16462
 Electrostatic          -21.83976
 
     RMS gradient =  2.89E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.451    1.450    0.001     0.000    10.748
 S1 #1      O2 #3         18   32     0      1.451    1.450    0.001     0.000    10.748
 S1 #1      C2 #5         18    2     0      1.711    1.728   -0.017     0.085     3.789
 S1 #1      C3 #6         18    2     0      1.713    1.728   -0.015     0.059     3.789
 C1 #4      C2 #5          2    2     0      1.335    1.333    0.002     0.002     9.505
 C1 #4      N1 #8          2   10     0      1.391    1.362    0.029     0.357     6.329
 C1 #4      H1 #12         2    5     0      1.091    1.083    0.008     0.023     5.170
 C2 #5      H2 #13         2    5     0      1.080    1.083   -0.003     0.003     5.170
 C3 #6      C4 #7          2    2     0      1.336    1.333    0.003     0.006     9.505
 C3 #6      H3 #14         2    5     0      1.080    1.083   -0.003     0.003     5.170
 C4 #7      N1 #8          2   10     0      1.388    1.362    0.026     0.282     6.329
 C4 #7      H4 #15         2    5     0      1.086    1.083    0.003     0.004     5.170
 N1 #8      C5 #9         10    3     0      1.413    1.369    0.044     0.736     5.829
 C5 #9      C6 #10         3    1     0      1.511    1.492    0.019     0.106     4.190
 C5 #9      O3 #11         3    7     0      1.235    1.222    0.013     0.142    12.950
 C6 #10     H61 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     H62 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #10     H63 #18        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.8097


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.763    120.924     -1.161      0.047      1.569
 O1   S1 #1      C2    32   18    2    0     108.113    108.979     -0.866      0.023      1.422
 O1   S1 #1      C3    32   18    2    0     107.786    108.979     -1.193      0.045      1.422
 O2   S1 #1      C2    32   18    2    0     108.114    108.979     -0.865      0.023      1.422
 O2   S1 #1      C3    32   18    2    0     107.786    108.979     -1.193      0.045      1.422
 C2   S1 #1      C3     2   18    2    0     104.214    101.492      2.722      0.200      1.254
 C2   C1 #4      N1     2    2   10    0     128.279    120.828      7.451      1.157      1.003
 C2   C1 #4      H1     2    2    5    0     116.947    121.004     -4.057      0.198      0.535
 N1   C1 #4      H1    10    2    5    0     114.774    114.859     -0.085      0.000      0.667
 S1   C2 #5      C1    18    2    2    0     120.771    114.561      6.210      0.844      1.044
 S1   C2 #5      H2    18    2    5    0     117.205    119.053     -1.848      0.042      0.548
 C1   C2 #5      H2     2    2    5    0     122.024    121.004      1.020      0.012      0.535
 S1   C3 #6      C4    18    2    2    0     121.105    114.561      6.544      0.935      1.044
 S1   C3 #6      H3    18    2    5    0     116.741    119.053     -2.312      0.065      0.548
 C4   C3 #6      H3     2    2    5    0     122.154    121.004      1.150      0.015      0.535
 C3   C4 #7      N1     2    2   10    0     127.845    120.828      7.017      1.030      1.003
 C3   C4 #7      H4     2    2    5    0     115.818    121.004     -5.186      0.327      0.535
 N1   C4 #7      H4    10    2    5    0     116.337    114.859      1.478      0.032      0.667
 C1   N1 #8      C4     2   10    2    0     117.785    112.878      4.907      0.584      1.146
 C1   N1 #8      C5     2   10    3    0     118.146    120.703     -2.557      0.146      1.000
 C4   N1 #8      C5     2   10    3    0     124.068    120.703      3.365      0.242      1.000
 N1   C5 #9      C6    10    3    1    0     117.578    112.735      4.843      0.489      0.984
 N1   C5 #9      O3    10    3    7    0     123.213    127.152     -3.939      0.317      0.907
 C6   C5 #9      O3     1    3    7    0     119.209    124.410     -5.201      0.576      0.938
 C5   C6 #10     H61    3    1    5    0     110.395    108.385      2.010      0.057      0.650
 C5   C6 #10     H62    3    1    5    0     109.174    108.385      0.789      0.009      0.650
 C5   C6 #10     H63    3    1    5    0     110.395    108.385      2.010      0.057      0.650
 H61  C6 #10     H62    5    1    5    0     107.885    108.836     -0.951      0.010      0.516
 H61  C6 #10     H63    5    1    5    0     111.021    108.836      2.185      0.053      0.516
 H62  C6 #10     H63    5    1    5    0     107.884    108.836     -0.952      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.5921


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.763     -1.161      0.001     -0.001      0.404
 O2   S1 #1      O1    32   18   32    0     119.763     -1.161      0.001     -0.001      0.404
 O1   S1 #1      C2    32   18    2    0     108.113     -0.866      0.001      0.000      0.300
 C2   S1 #1      O1     2   18   32    0     108.113     -0.866     -0.017      0.011      0.300
 O1   S1 #1      C3    32   18    2    0     107.786     -1.193      0.001      0.000      0.300
 C3   S1 #1      O1     2   18   32    0     107.786     -1.193     -0.015      0.013      0.300
 O2   S1 #1      C2    32   18    2    0     108.114     -0.865      0.001      0.000      0.300
 C2   S1 #1      O2     2   18   32    0     108.114     -0.865     -0.017      0.011      0.300
 O2   S1 #1      C3    32   18    2    0     107.786     -1.193      0.001      0.000      0.300
 C3   S1 #1      O2     2   18   32    0     107.786     -1.193     -0.015      0.013      0.300
 C2   S1 #1      C3     2   18    2    0     104.214      2.722     -0.017     -0.036      0.300
 C3   S1 #1      C2     2   18    2    0     104.214      2.722     -0.015     -0.030      0.300
 C2   C1 #4      N1     2    2   10    0     128.279      7.451      0.002      0.010      0.300
 N1   C1 #4      C2    10    2    2    0     128.279      7.451      0.029      0.162      0.300
 C2   C1 #4      H1     2    2    5    0     116.947     -4.057      0.002     -0.004      0.207
 H1   C1 #4      C2     5    2    2    0     116.947     -4.057      0.008     -0.013      0.157
 N1   C1 #4      H1    10    2    5    0     114.774     -0.085      0.029     -0.002      0.300
 H1   C1 #4      N1     5    2   10    0     114.774     -0.085      0.008      0.000      0.100
 S1   C2 #5      C1    18    2    2    0     120.771      6.210     -0.017     -0.135      0.500
 C1   C2 #5      S1     2    2   18    0     120.771      6.210      0.002      0.009      0.300
 S1   C2 #5      H2    18    2    5    0     117.205     -1.848     -0.017      0.028      0.350
 H2   C2 #5      S1     5    2   18    0     117.205     -1.848     -0.003      0.001      0.050
 C1   C2 #5      H2     2    2    5    0     122.024      1.020      0.002      0.001      0.207
 H2   C2 #5      C1     5    2    2    0     122.024      1.020     -0.003     -0.001      0.157
 S1   C3 #6      C4    18    2    2    0     121.105      6.544     -0.015     -0.120      0.500
 C4   C3 #6      S1     2    2   18    0     121.105      6.544      0.003      0.015      0.300
 S1   C3 #6      H3    18    2    5    0     116.741     -2.312     -0.015      0.030      0.350
 H3   C3 #6      S1     5    2   18    0     116.741     -2.312     -0.003      0.001      0.050
 C4   C3 #6      H3     2    2    5    0     122.154      1.150      0.003      0.002      0.207
 H3   C3 #6      C4     5    2    2    0     122.154      1.150     -0.003     -0.001      0.157
 C3   C4 #7      N1     2    2   10    0     127.845      7.017      0.003      0.016      0.300
 N1   C4 #7      C3    10    2    2    0     127.845      7.017      0.026      0.135      0.300
 C3   C4 #7      H4     2    2    5    0     115.818     -5.186      0.003     -0.008      0.207
 H4   C4 #7      C3     5    2    2    0     115.818     -5.186      0.003     -0.007      0.157
 N1   C4 #7      H4    10    2    5    0     116.337      1.478      0.026      0.028      0.300
 H4   C4 #7      N1     5    2   10    0     116.337      1.478      0.003      0.001      0.100
 C1   N1 #8      C4     2   10    2    0     117.785      4.907      0.029      0.106      0.300
 C4   N1 #8      C1     2   10    2    0     117.785      4.907      0.026      0.094      0.300
 C1   N1 #8      C5     2   10    3    0     118.146     -2.557      0.029     -0.055      0.300
 C5   N1 #8      C1     3   10    2    0     118.146     -2.557      0.044     -0.084      0.300
 C4   N1 #8      C5     2   10    3    0     124.068      3.365      0.026      0.065      0.300
 C5   N1 #8      C4     3   10    2    0     124.068      3.365      0.044      0.111      0.300
 N1   C5 #9      C6    10    3    1    0     117.578      4.843      0.044      0.390      0.732
 C6   C5 #9      N1     1    3   10    0     117.578      4.843      0.019      0.052      0.223
 N1   C5 #9      O3    10    3    7    0     123.213     -3.939      0.044     -0.153      0.353
 O3   C5 #9      N1     7    3   10    0     123.213     -3.939      0.013     -0.095      0.771
 C6   C5 #9      O3     1    3    7    0     119.209     -5.201      0.019     -0.038      0.154
 O3   C5 #9      C6     7    3    1    0     119.209     -5.201      0.013     -0.140      0.856
 C5   C6 #10     H61    3    1    5    0     110.395      2.010      0.019      0.015      0.157
 H61  C6 #10     C5     5    1    3    0     110.395      2.010      0.000      0.000      0.115
 C5   C6 #10     H62    3    1    5    0     109.174      0.789      0.019      0.006      0.157
 H62  C6 #10     C5     5    1    3    0     109.174      0.789      0.002      0.000      0.115
 C5   C6 #10     H63    3    1    5    0     110.395      2.010      0.019      0.015      0.157
 H63  C6 #10     C5     5    1    3    0     110.395      2.010      0.000      0.000      0.115
 H61  C6 #10     H62    5    1    5    0     107.885     -0.951      0.000      0.000      0.115
 H62  C6 #10     H61    5    1    5    0     107.885     -0.951      0.002      0.000      0.115
 H61  C6 #10     H63    5    1    5    0     111.021      2.185      0.000      0.000      0.115
 H63  C6 #10     H61    5    1    5    0     111.021      2.185      0.000      0.000      0.115
 H62  C6 #10     H63    5    1    5    0     107.884     -0.952      0.002      0.000      0.115
 H63  C6 #10     H62    5    1    5    0     107.884     -0.952      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4154


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   H1 #12         2  2 10  5         0.000       0.000      0.020
 C2   C1   H1   N1 #8          2  2  5 10         0.000       0.000      0.020
 N1   C1   H1   C2 #5         10  2  5  2         0.000       0.000      0.020
 S1   C2   C1   H2 #13        18  2  2  5         0.000       0.000      0.020
 S1   C2   H2   C1 #4         18  2  5  2         0.000       0.000      0.020
 C1   C2   H2   S1 #1          2  2  5 18         0.000       0.000      0.020
 S1   C3   C4   H3 #14        18  2  2  5         0.000       0.000      0.020
 S1   C3   H3   C4 #7         18  2  5  2         0.000       0.000      0.020
 C4   C3   H3   S1 #1          2  2  5 18         0.000       0.000      0.020
 C3   C4   N1   H4 #15         2  2 10  5         0.000       0.000      0.020
 C3   C4   H4   N1 #8          2  2  5 10         0.000       0.000      0.020
 N1   C4   H4   C3 #6         10  2  5  2         0.000       0.000      0.020
 C1   N1   C4   C5 #9          2 10  2  3         0.000       0.000     -0.020
 C1   N1   C5   C4 #7          2 10  3  2         0.000       0.000     -0.020
 C4   N1   C5   C1 #4          2 10  3  2         0.000       0.000     -0.020
 N1   C5   C6   O3 #11        10  3  1  7         0.000       0.000      0.129
 N1   C5   O3   C6 #10        10  3  7  1         0.000       0.000      0.129
 C6   C5   O3   N1 #8          1  3  7 10         0.000       0.000      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #5      C1 #4      N1       18   2   2  10     0      -0.001     0.000   0.000  12.000   0.000
 S1   C2 #5      C1 #4      H1       18   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 S1   C3 #6      C4 #7      N1       18   2   2  10     0      -0.001     0.000   0.000  12.000   0.000
 S1   C3 #6      C4 #7      H4       18   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 O1   S1 #1      C2 #5      C1       32  18   2   2     0     114.482     0.000   0.000   0.000   0.000
 O1   S1 #1      C2 #5      H2       32  18   2   5     0     -65.519     0.000   0.000   0.000   0.000
 O1   S1 #1      C3 #6      C4       32  18   2   2     0    -114.713     0.000   0.000   0.000   0.000
 O1   S1 #1      C3 #6      H3       32  18   2   5     0      65.286     0.000   0.000   0.000   0.000
 O2   S1 #1      C2 #5      C1       32  18   2   2     0    -114.481     0.000   0.000   0.000   0.000
 O2   S1 #1      C2 #5      H2       32  18   2   5     0      65.518     0.000   0.000   0.000   0.000
 O2   S1 #1      C3 #6      C4       32  18   2   2     0     114.714     0.000   0.000   0.000   0.000
 O2   S1 #1      C3 #6      H3       32  18   2   5     0     -65.287     0.000   0.000   0.000   0.000
 C1   C2 #5      S1 #1      C3        2   2  18   2     0       0.000     0.000   0.000   0.000   0.000
 C1   N1 #8      C4 #7      C3        2  10   2   2     0       0.001     0.000   0.000   6.000   0.000
 C1   N1 #8      C4 #7      H4        2  10   2   5     0    -180.000     0.000   0.000   6.000   0.000
 C1   N1 #8      C5 #9      C6        2  10   3   1     0    -180.000     0.000   0.000   6.000   0.000
 C1   N1 #8      C5 #9      O3        2  10   3   7     0       0.000     0.000   0.000   6.000   0.000
 C2   S1 #1      C3 #6      C4        2  18   2   2     0       0.000     0.000   0.000   0.000   0.000
 C2   S1 #1      C3 #6      H3        2  18   2   5     0     180.000     0.000   0.000   0.000   0.000
 C2   C1 #4      N1 #8      C4        2   2  10   2     0       0.000     0.000   0.000   6.000   0.000
 C2   C1 #4      N1 #8      C5        2   2  10   3     0    -179.999     0.000   0.000   6.000   0.000
 C3   S1 #1      C2 #5      H2        2  18   2   5     0     180.000     0.000   0.000   0.000   0.000
 C3   C4 #7      N1 #8      C5        2   2  10   3     0    -180.000     0.000   0.000   6.000   0.000
 C4   N1 #8      C1 #4      H1        2  10   2   5     0     180.000     0.000   0.000   6.000   0.000
 C4   N1 #8      C5 #9      C6        2  10   3   1     0       0.001     0.000   0.000   6.000   0.000
 C4   N1 #8      C5 #9      O3        2  10   3   7     0    -179.999     0.000   0.000   6.000   0.000
 N1   C1 #4      C2 #5      H2       10   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 N1   C4 #7      C3 #6      H3       10   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 N1   C5 #9      C6 #10     H61      10   3   1   5     0      61.565     0.232  -0.412   0.693   0.087
 N1   C5 #9      C6 #10     H62      10   3   1   5     0     180.000     0.000  -0.412   0.693   0.087
 N1   C5 #9      C6 #10     H63      10   3   1   5     0     -61.565     0.232  -0.412   0.693   0.087
 C5   N1 #8      C1 #4      H1        3  10   2   5     0       0.000     0.000   0.000   6.000   0.000
 C5   N1 #8      C4 #7      H4        3  10   2   5     0       0.000     0.000   0.000   6.000   0.000
 O3   C5 #9      C6 #10     H61       7   3   1   5     0    -118.436    -0.608   0.659  -1.407   0.308
 O3   C5 #9      C6 #10     H62       7   3   1   5     0       0.000     0.967   0.659  -1.407   0.308
 O3   C5 #9      C6 #10     H63       7   3   1   5     0     118.435    -0.608   0.659  -1.407   0.308
 H1   C1 #4      C2 #5      H2        5   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 H3   C3 #6      C4 #7      H4        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.2151


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -5.460    16.165    32.562   -16.397   -21.840     0.215

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      O1 #2       3.552   -0.014    0.246   -0.259    1.843  3.955  0.064 
 C1 #4      O2 #3       3.552   -0.014    0.246   -0.259    1.843  3.955  0.064 
 C3 #6      C1 #4       2.861    3.138    4.735   -1.597    0.586  4.193  0.068 
 C4 #7      O1 #2       3.555   -0.015    0.243   -0.258    1.841  3.955  0.064 
 C4 #7      O2 #3       3.555   -0.015    0.243   -0.258    1.841  3.955  0.064 
 C4 #7      C2 #5       2.870    3.036    4.601   -1.564    0.584  4.193  0.068 
 N1 #8      S1 #1       3.095    1.135    2.472   -1.337  -29.370  3.945  0.138 
 N1 #8      O1 #2       4.023   -0.063    0.031   -0.094   14.731  3.767  0.072 
 N1 #8      O2 #3       4.023   -0.063    0.031   -0.094   14.731  3.767  0.072 
 C5 #9      S1 #1       4.506   -0.094    0.028   -0.121   55.323  3.990  0.135 
 C5 #9      C2 #5       3.685   -0.017    0.249   -0.266   -6.336  4.095  0.067 
 C5 #9      C3 #6       3.734   -0.032    0.212   -0.244   -6.254  4.095  0.067 
 C6 #10     C1 #4       3.775   -0.045    0.174   -0.219   -0.163  4.075  0.067 
 C6 #10     C3 #6       4.224   -0.063    0.042   -0.105   -0.792  4.075  0.067 
 C6 #10     C4 #7       2.896    1.992    3.201   -1.209   -0.211  4.075  0.067 
 O3 #11     C1 #4       2.752    2.063    3.251   -1.188    2.077  3.916  0.061 
 O3 #11     C2 #5       4.082   -0.057    0.036   -0.093    7.651  3.916  0.061 
 O3 #11     C4 #7       3.602   -0.036    0.173   -0.210    1.594  3.916  0.061 
 H1 #12     S1 #1       3.644   -0.054    0.054   -0.108   13.491  3.643  0.054 
 H1 #12     C3 #6       3.947   -0.023    0.015   -0.038   -2.081  3.793  0.025 
 H1 #12     C4 #7       3.338    0.007    0.120   -0.113   -0.452  3.793  0.025 
 H1 #12     C5 #9       2.527    1.039    1.610   -0.571    8.248  3.633  0.027 
 H1 #12     O3 #11      2.343    1.023    1.659   -0.636  -11.866  3.280  0.036 
 H2 #13     O1 #2       2.963    0.010    0.169   -0.159   -8.060  3.368  0.034 
 H2 #13     O2 #3       2.963    0.010    0.169   -0.159   -8.060  3.368  0.034 
 H2 #13     C3 #6       3.710   -0.024    0.033   -0.057   -1.659  3.793  0.025 
 H2 #13     C4 #7       3.949   -0.023    0.015   -0.038   -0.511  3.793  0.025 
 H2 #13     N1 #8       3.420   -0.028    0.050   -0.078   -2.993  3.563  0.030 
 H2 #13     H1 #12      2.403    0.105    0.276   -0.171    2.285  2.970  0.022 
 H3 #14     O1 #2       2.951    0.014    0.177   -0.163   -8.092  3.368  0.034 
 H3 #14     O2 #3       2.951    0.014    0.177   -0.163   -8.092  3.368  0.034 
 H3 #14     C1 #4       3.941   -0.023    0.015   -0.038   -0.512  3.793  0.025 
 H3 #14     C2 #5       3.707   -0.024    0.033   -0.057   -1.661  3.793  0.025 
 H3 #14     N1 #8       3.416   -0.028    0.051   -0.078   -2.996  3.563  0.030 
 H4 #15     S1 #1       3.638   -0.054    0.055   -0.109   13.512  3.643  0.054 
 H4 #15     C1 #4       3.346    0.005    0.116   -0.111   -0.451  3.793  0.025 
 H4 #15     C2 #5       3.953   -0.023    0.014   -0.037   -2.078  3.793  0.025 
 H4 #15     C5 #9       2.668    0.559    0.963   -0.404    7.820  3.633  0.027 
 H4 #15     C6 #10      2.471    1.217    1.852   -0.635    1.205  3.599  0.028 
 H4 #15     H3 #14      2.385    0.120    0.299   -0.179    2.301  2.970  0.022 
 H61 #16    C4 #7       2.884    0.319    0.609   -0.290    0.000  3.793  0.025 
 H61 #16    N1 #8       2.807    0.228    0.507   -0.279    0.000  3.563  0.030 
 H61 #16    O3 #11      3.080   -0.029    0.080   -0.109    0.000  3.280  0.036 
 H61 #16    H4 #15      2.290    0.229    0.461   -0.232    0.000  2.970  0.022 
 H62 #17    C4 #7       3.973   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H62 #17    N1 #8       3.406   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H62 #17    O3 #11      2.473    0.524    0.974   -0.450    0.000  3.280  0.036 
 H63 #18    C4 #7       2.884    0.319    0.609   -0.290    0.000  3.793  0.025 
 H63 #18    N1 #8       2.807    0.228    0.507   -0.279    0.000  3.563  0.030 
 H63 #18    O3 #11      3.080   -0.029    0.080   -0.109    0.000  3.280  0.036 
 H63 #18    H4 #15      2.290    0.229    0.461   -0.232    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUJMEA

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           8
      PI PAIR ON SP2-N          11
 SUBRING  2 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    O1 #2         6    C2 #3         1    C3 #4         1
 N1 #5         8    C100 #6       1    C4 #7         1    O2 #8         6
 C5 #9         1    C6 #10        1    N2 #11        8    C200 #12      1
 C7 #13       63    C8 #14       64    O3 #15       59    C9 #16       63
 C10 #17      64    H4 #18        5    H8 #19        5    H9 #20        5
 H10 #21       5    H21 #22       5    H22 #23       5    H31 #24       5
 H32 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H51 #29       5    H52 #30       5    H61 #31       5    H62 #32       5
 H21_ #33      5    H22_ #34      5    H23_ #35      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     O1 #2       OR     C2 #3       CR     C3 #4       CR  
 N1 #5       NR     C100 #6     CR     C4 #7       CR     O2 #8       OR  
 C5 #9       CR     C6 #10      CR     N2 #11      NR     C200 #12    CR  
 C7 #13      C5A    C8 #14      C5B    O3 #15      OFUR   C9 #16      C5A 
 C10 #17     C5B    H4 #18      HC     H8 #19      HC     H9 #20      HC  
 H10 #21     HC     H21 #22     HC     H22 #23     HC     H31 #24     HC  
 H32 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H51 #29     HC     H52 #30     HC     H61 #31     HC     H62 #32     HC  
 H21_ #33    HC     H22_ #34    HC     H23_ #35    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.730    O1 #2     -0.560    C2 #3      0.280    C3 #4      0.270
 N1 #5     -0.810    C100 #6    0.270    C4 #7      0.550    O2 #8     -0.560
 C5 #9      0.280    C6 #10     0.270    N2 #11    -0.810    C200 #12   0.270
 C7 #13    -0.040    C8 #14    -0.150    O3 #15    -0.280    C9 #16    -0.010
 C10 #17   -0.150    H4 #18     0.000    H8 #19     0.150    H9 #20     0.150
 H10 #21    0.150    H21 #22    0.000    H22 #23    0.000    H31 #24    0.000
 H32 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H51 #29    0.000    H52 #30    0.000    H61 #31    0.000    H62 #32    0.000
 H21_ #33   0.000    H22_ #34   0.000    H23_ #35   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 N1 #5      0.000    C100 #6    0.000    C4 #7      0.000    O2 #8      0.000
 C5 #9      0.000    C6 #10     0.000    N2 #11     0.000    C200 #12   0.000
 C7 #13     0.000    C8 #14     0.000    O3 #15     0.000    C9 #16     0.000
 C10 #17    0.000    H4 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H21 #22    0.000    H22 #23    0.000    H31 #24    0.000
 H32 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H51 #29    0.000    H52 #30    0.000    H61 #31    0.000    H62 #32    0.000
 H21_ #33   0.000    H22_ #34   0.000    H23_ #35   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    143.61644
 
 Bond Stretching          7.15005
 Angle Bending            8.45549
 Out-of-Plane Bending     0.01520
 Stretch-Bend             1.83107
 Bond Torsion
     Rotatable Bonds      0.04368
     Ring Bonds          -4.89299
     Total Torsion       -4.84931
 Nonbonded
     vdW Repulsion       68.25983
     vdW Attraction     -41.33065
     Net vdW             26.92919
 Electrostatic          104.08475
 
     RMS gradient =  4.68E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #2          1    6     0      1.452    1.418    0.034     0.391     5.047
 C1 #1      C4 #7          1    1     0      1.630    1.508    0.122     3.603     4.258
 C1 #1      N2 #11         1    8     0      1.499    1.451    0.048     0.780     5.084
 C1 #1      C7 #13         1   63     0      1.526    1.471    0.055     0.867     4.481
 O1 #2      C2 #3          6    1     0      1.433    1.418    0.015     0.074     5.047
 C2 #3      C3 #4          1    1     0      1.533    1.508    0.025     0.176     4.258
 C2 #3      H21 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #3      H22 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #4      N1 #5          1    8     0      1.468    1.451    0.017     0.102     5.084
 C3 #4      H31 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #4      H32 #25        1    5     0      1.097    1.093    0.004     0.007     4.766
 N1 #5      C100 #6        8    1     0      1.458    1.451    0.007     0.019     5.084
 N1 #5      C4 #7          8    1     0      1.484    1.451    0.033     0.383     5.084
 C100 #6    H11 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C100 #6    H12 #27        1    5     0      1.096    1.093    0.003     0.002     4.766
 C100 #6    H13 #28        1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #7      O2 #8          1    6     0      1.446    1.418    0.028     0.278     5.047
 C4 #7      H4 #18         1    5     0      1.099    1.093    0.006     0.011     4.766
 O2 #8      C5 #9          6    1     0      1.424    1.418    0.006     0.013     5.047
 C5 #9      C6 #10         1    1     0      1.527    1.508    0.019     0.110     4.258
 C5 #9      H51 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #9      H52 #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #10     N2 #11         1    8     0      1.471    1.451    0.020     0.137     5.084
 C6 #10     H61 #31        1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #10     H62 #32        1    5     0      1.096    1.093    0.003     0.004     4.766
 N2 #11     C200 #12       8    1     0      1.463    1.451    0.012     0.053     5.084
 C200 #12   H21_ #33       1    5     0      1.096    1.093    0.003     0.002     4.766
 C200 #12   H22_ #34       1    5     0      1.097    1.093    0.004     0.004     4.766
 C200 #12   H23_ #35       1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #13     C8 #14        63   64     0      1.386    1.377    0.009     0.037     7.118
 C7 #13     O3 #15        63   59     0      1.371    1.360    0.011     0.053     5.787
 C8 #14     C10 #17       64   64     0      1.414    1.418   -0.004     0.004     4.313
 C8 #14     H8 #19        64    5     0      1.081    1.080    0.001     0.000     5.506
 O3 #15     C9 #16        59   63     0      1.356    1.360   -0.004     0.006     5.787
 C9 #16     C10 #17       63   64     0      1.374    1.377   -0.003     0.006     7.118
 C9 #16     H9 #20        63    5     0      1.081    1.080    0.001     0.000     5.531
 C10 #17    H10 #21       64    5     0      1.081    1.080    0.001     0.000     5.506

      TOTAL BOND STRAIN ENERGY =     7.1500


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      C4     6    1    1    0     109.990    108.133      1.857      0.074      0.992
 O1   C1 #1      N2     6    1    8    0     108.949    112.223     -3.274      0.320      1.333
 O1   C1 #1      C7     6    1   63    0     108.557    106.535      2.022      0.119      1.351
 C4   C1 #1      N2     1    1    8    0     110.946    108.290      2.656      0.118      0.777
 C4   C1 #1      C7     1    1   63    0     109.703    110.058     -0.355      0.003      1.006
 N2   C1 #1      C7     8    1   63    0     108.646    110.598     -1.952      0.093      1.104
 C1   O1 #2      C2     1    6    1    0     114.229    106.926      7.303      1.328      1.197
 O1   C2 #3      C3     6    1    1    0     113.949    108.133      5.816      0.706      0.992
 O1   C2 #3      H21    6    1    5    0     109.916    108.577      1.339      0.030      0.781
 O1   C2 #3      H22    6    1    5    0     106.745    108.577     -1.832      0.058      0.781
 C3   C2 #3      H21    1    1    5    0     110.511    110.549     -0.038      0.000      0.636
 C3   C2 #3      H22    1    1    5    0     109.010    110.549     -1.539      0.033      0.636
 H21  C2 #3      H22    5    1    5    0     106.360    108.836     -2.476      0.071      0.516
 C2   C3 #4      N1     1    1    8    0     110.483    108.290      2.193      0.081      0.777
 C2   C3 #4      H31    1    1    5    0     108.315    110.549     -2.234      0.071      0.636
 C2   C3 #4      H32    1    1    5    0     109.458    110.549     -1.091      0.017      0.636
 N1   C3 #4      H31    8    1    5    0     109.917    110.297     -0.380      0.002      0.653
 N1   C3 #4      H32    8    1    5    0     111.128    110.297      0.831      0.010      0.653
 H31  C3 #4      H32    5    1    5    0     107.449    108.836     -1.387      0.022      0.516
 C3   N1 #5      C100   1    8    1    0     111.521    107.018      4.503      0.469      1.090
 C3   N1 #5      C4     1    8    1    0     108.336    107.018      1.318      0.041      1.090
 C100 N1 #5      C4     1    8    1    0     111.740    107.018      4.722      0.515      1.090
 N1   C100 #6    H11    8    1    5    0     110.083    110.297     -0.214      0.001      0.653
 N1   C100 #6    H12    8    1    5    0     113.118    110.297      2.821      0.112      0.653
 N1   C100 #6    H13    8    1    5    0     110.627    110.297      0.330      0.002      0.653
 H11  C100 #6    H12    5    1    5    0     107.796    108.836     -1.040      0.012      0.516
 H11  C100 #6    H13    5    1    5    0     106.548    108.836     -2.288      0.060      0.516
 H12  C100 #6    H13    5    1    5    0     108.415    108.836     -0.421      0.002      0.516
 C1   C4 #7      N1     1    1    8    0     112.520    108.290      4.230      0.296      0.777
 C1   C4 #7      O2     1    1    6    0     111.877    108.133      3.744      0.297      0.992
 C1   C4 #7      H4     1    1    5    0     108.525    110.549     -2.024      0.058      0.636
 N1   C4 #7      O2     8    1    6    0     108.660    112.223     -3.563      0.380      1.333
 N1   C4 #7      H4     8    1    5    0     108.191    110.297     -2.106      0.064      0.653
 O2   C4 #7      H4     6    1    5    0     106.848    108.577     -1.729      0.052      0.781
 C4   O2 #8      C5     1    6    1    0     110.921    106.926      3.995      0.407      1.197
 O2   C5 #9      C6     6    1    1    0     110.503    108.133      2.370      0.120      0.992
 O2   C5 #9      H51    6    1    5    0     107.442    108.577     -1.135      0.022      0.781
 O2   C5 #9      H52    6    1    5    0     109.885    108.577      1.308      0.029      0.781
 C6   C5 #9      H51    1    1    5    0     109.585    110.549     -0.964      0.013      0.636
 C6   C5 #9      H52    1    1    5    0     111.812    110.549      1.263      0.022      0.636
 H51  C5 #9      H52    5    1    5    0     107.470    108.836     -1.366      0.021      0.516
 C5   C6 #10     N2     1    1    8    0     111.126    108.290      2.836      0.134      0.777
 C5   C6 #10     H61    1    1    5    0     109.460    110.549     -1.089      0.017      0.636
 C5   C6 #10     H62    1    1    5    0     108.093    110.549     -2.456      0.086      0.636
 N2   C6 #10     H61    8    1    5    0     110.531    110.297      0.234      0.001      0.653
 N2   C6 #10     H62    8    1    5    0     109.711    110.297     -0.586      0.005      0.653
 H61  C6 #10     H62    5    1    5    0     107.829    108.836     -1.007      0.012      0.516
 C1   N2 #11     C6     1    8    1    0     110.224    107.018      3.206      0.240      1.090
 C1   N2 #11     C200   1    8    1    0     113.230    107.018      6.212      0.882      1.090
 C6   N2 #11     C200   1    8    1    0     109.678    107.018      2.660      0.166      1.090
 N2   C200 #12   H21_   8    1    5    0     112.930    110.297      2.633      0.097      0.653
 N2   C200 #12   H22_   8    1    5    0     110.027    110.297     -0.270      0.001      0.653
 N2   C200 #12   H23_   8    1    5    0     111.882    110.297      1.585      0.036      0.653
 H21_ C200 #12   H22_   5    1    5    0     107.563    108.836     -1.273      0.018      0.516
 H21_ C200 #12   H23_   5    1    5    0     108.603    108.836     -0.233      0.001      0.516
 H22_ C200 #12   H23_   5    1    5    0     105.480    108.836     -3.356      0.130      0.516
 C1   C7 #13     C8     1   63   64    0     133.827    131.378      2.449      0.095      0.737
 C1   C7 #13     O3     1   63   59    0     117.147    115.253      1.894      0.091      1.175
 C8   C7 #13     O3    64   63   59    0     108.981    110.108     -1.127      0.029      1.035
 C7   C8 #14     C10   63   64   64    0     106.925    108.239     -1.314      0.033      0.866
 C7   C8 #14     H8    63   64    5    0     125.443    126.170     -0.727      0.006      0.501
 C10  C8 #14     H8    64   64    5    0     127.631    127.405      0.226      0.001      0.546
 C7   O3 #15     C9    63   59   63    0     107.400    106.313      1.087      0.033      1.273
 O3   C9 #16     C10   59   63   64    0     110.598    110.108      0.490      0.005      1.035
 O3   C9 #16     H9    59   63    5    0     115.534    114.076      1.458      0.036      0.784
 C10  C9 #16     H9    64   63    5    0     133.867    131.721      2.146      0.057      0.577
 C8   C10 #17    C9    64   64   63    0     106.081    108.239     -2.158      0.090      0.866
 C8   C10 #17    H10   64   64    5    0     127.720    127.405      0.315      0.001      0.546
 C9   C10 #17    H10   63   64    5    0     126.197    126.170      0.027      0.000      0.501

     TOTAL ANGLE STRAIN ENERGY =     8.4555


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      C4     6    1    1    0     109.990      1.857      0.034      0.066      0.417
 C4   C1 #1      O1     1    1    6    0     109.990      1.857      0.122      0.098      0.173
 O1   C1 #1      N2     6    1    8    0     108.949     -3.274      0.034     -0.084      0.300
 N2   C1 #1      O1     8    1    6    0     108.949     -3.274      0.048     -0.120      0.300
 O1   C1 #1      C7     6    1   63    0     108.557      2.022      0.034      0.052      0.300
 C7   C1 #1      O1    63    1    6    0     108.557      2.022      0.055      0.083      0.300
 C4   C1 #1      N2     1    1    8    0     110.946      2.656      0.122      0.111      0.136
 N2   C1 #1      C4     8    1    1    0     110.946      2.656      0.048      0.091      0.282
 C4   C1 #1      C7     1    1   63    0     109.703     -0.355      0.122     -0.033      0.300
 C7   C1 #1      C4    63    1    1    0     109.703     -0.355      0.055     -0.015      0.300
 N2   C1 #1      C7     8    1   63    0     108.646     -1.952      0.048     -0.071      0.300
 C7   C1 #1      N2    63    1    8    0     108.646     -1.952      0.055     -0.080      0.300
 C1   O1 #2      C2     1    6    1    0     114.229      7.303      0.034      0.192      0.309
 C2   O1 #2      C1     1    6    1    0     114.229      7.303      0.015      0.082      0.309
 O1   C2 #3      C3     6    1    1    0     113.949      5.816      0.015      0.088      0.417
 C3   C2 #3      O1     1    1    6    0     113.949      5.816      0.025      0.062      0.173
 O1   C2 #3      H21    6    1    5    0     109.916      1.339      0.015      0.021      0.436
 H21  C2 #3      O1     5    1    6    0     109.916      1.339      0.002      0.000      0.013
 O1   C2 #3      H22    6    1    5    0     106.745     -1.832      0.015     -0.029      0.436
 H22  C2 #3      O1     5    1    6    0     106.745     -1.832      0.002      0.000      0.013
 C3   C2 #3      H21    1    1    5    0     110.511     -0.038      0.025     -0.001      0.227
 H21  C2 #3      C3     5    1    1    0     110.511     -0.038      0.002      0.000      0.070
 C3   C2 #3      H22    1    1    5    0     109.010     -1.539      0.025     -0.022      0.227
 H22  C2 #3      C3     5    1    1    0     109.010     -1.539      0.002     -0.001      0.070
 H21  C2 #3      H22    5    1    5    0     106.360     -2.476      0.002     -0.002      0.115
 H22  C2 #3      H21    5    1    5    0     106.360     -2.476      0.002     -0.002      0.115
 C2   C3 #4      N1     1    1    8    0     110.483      2.193      0.025      0.018      0.136
 N1   C3 #4      C2     8    1    1    0     110.483      2.193      0.017      0.026      0.282
 C2   C3 #4      H31    1    1    5    0     108.315     -2.234      0.025     -0.031      0.227
 H31  C3 #4      C2     5    1    1    0     108.315     -2.234      0.003     -0.001      0.070
 C2   C3 #4      H32    1    1    5    0     109.458     -1.091      0.025     -0.015      0.227
 H32  C3 #4      C2     5    1    1    0     109.458     -1.091      0.004     -0.001      0.070
 N1   C3 #4      H31    8    1    5    0     109.917     -0.380      0.017     -0.006      0.358
 H31  C3 #4      N1     5    1    8    0     109.917     -0.380      0.003      0.000      0.027
 N1   C3 #4      H32    8    1    5    0     111.128      0.831      0.017      0.013      0.358
 H32  C3 #4      N1     5    1    8    0     111.128      0.831      0.004      0.000      0.027
 H31  C3 #4      H32    5    1    5    0     107.449     -1.387      0.003     -0.001      0.115
 H32  C3 #4      H31    5    1    5    0     107.449     -1.387      0.004     -0.002      0.115
 C3   N1 #5      C100   1    8    1    0     111.521      4.503      0.017      0.060      0.312
 C100 N1 #5      C3     1    8    1    0     111.521      4.503      0.007      0.025      0.312
 C3   N1 #5      C4     1    8    1    0     108.336      1.318      0.017      0.018      0.312
 C4   N1 #5      C3     1    8    1    0     108.336      1.318      0.033      0.035      0.312
 C100 N1 #5      C4     1    8    1    0     111.740      4.722      0.007      0.027      0.312
 C4   N1 #5      C100   1    8    1    0     111.740      4.722      0.033      0.124      0.312
 N1   C100 #6    H11    8    1    5    0     110.083     -0.214      0.007     -0.001      0.358
 H11  C100 #6    N1     5    1    8    0     110.083     -0.214      0.003      0.000      0.027
 N1   C100 #6    H12    8    1    5    0     113.118      2.821      0.007      0.018      0.358
 H12  C100 #6    N1     5    1    8    0     113.118      2.821      0.003      0.001      0.027
 N1   C100 #6    H13    8    1    5    0     110.627      0.330      0.007      0.002      0.358
 H13  C100 #6    N1     5    1    8    0     110.627      0.330      0.003      0.000      0.027
 H11  C100 #6    H12    5    1    5    0     107.796     -1.040      0.003     -0.001      0.115
 H12  C100 #6    H11    5    1    5    0     107.796     -1.040      0.003     -0.001      0.115
 H11  C100 #6    H13    5    1    5    0     106.548     -2.288      0.003     -0.002      0.115
 H13  C100 #6    H11    5    1    5    0     106.548     -2.288      0.003     -0.002      0.115
 H12  C100 #6    H13    5    1    5    0     108.415     -0.421      0.003      0.000      0.115
 H13  C100 #6    H12    5    1    5    0     108.415     -0.421      0.003      0.000      0.115
 C1   C4 #7      N1     1    1    8    0     112.520      4.230      0.122      0.176      0.136
 N1   C4 #7      C1     8    1    1    0     112.520      4.230      0.033      0.100      0.282
 C1   C4 #7      O2     1    1    6    0     111.877      3.744      0.122      0.198      0.173
 O2   C4 #7      C1     6    1    1    0     111.877      3.744      0.028      0.112      0.417
 C1   C4 #7      H4     1    1    5    0     108.525     -2.024      0.122     -0.141      0.227
 H4   C4 #7      C1     5    1    1    0     108.525     -2.024      0.006     -0.002      0.070
 N1   C4 #7      O2     8    1    6    0     108.660     -3.563      0.033     -0.090      0.300
 O2   C4 #7      N1     6    1    8    0     108.660     -3.563      0.028     -0.076      0.300
 N1   C4 #7      H4     8    1    5    0     108.191     -2.106      0.033     -0.063      0.358
 H4   C4 #7      N1     5    1    8    0     108.191     -2.106      0.006     -0.001      0.027
 O2   C4 #7      H4     6    1    5    0     106.848     -1.729      0.028     -0.054      0.436
 H4   C4 #7      O2     5    1    6    0     106.848     -1.729      0.006      0.000      0.013
 C4   O2 #8      C5     1    6    1    0     110.921      3.995      0.028      0.088      0.309
 C5   O2 #8      C4     1    6    1    0     110.921      3.995      0.006      0.019      0.309
 O2   C5 #9      C6     6    1    1    0     110.503      2.370      0.006      0.015      0.417
 C6   C5 #9      O2     1    1    6    0     110.503      2.370      0.019      0.020      0.173
 O2   C5 #9      H51    6    1    5    0     107.442     -1.135      0.006     -0.008      0.436
 H51  C5 #9      O2     5    1    6    0     107.442     -1.135      0.002      0.000      0.013
 O2   C5 #9      H52    6    1    5    0     109.885      1.308      0.006      0.009      0.436
 H52  C5 #9      O2     5    1    6    0     109.885      1.308      0.004      0.000      0.013
 C6   C5 #9      H51    1    1    5    0     109.585     -0.964      0.019     -0.011      0.227
 H51  C5 #9      C6     5    1    1    0     109.585     -0.964      0.002      0.000      0.070
 C6   C5 #9      H52    1    1    5    0     111.812      1.263      0.019      0.014      0.227
 H52  C5 #9      C6     5    1    1    0     111.812      1.263      0.004      0.001      0.070
 H51  C5 #9      H52    5    1    5    0     107.470     -1.366      0.002     -0.001      0.115
 H52  C5 #9      H51    5    1    5    0     107.470     -1.366      0.004     -0.001      0.115
 C5   C6 #10     N2     1    1    8    0     111.126      2.836      0.019      0.019      0.136
 N2   C6 #10     C5     8    1    1    0     111.126      2.836      0.020      0.040      0.282
 C5   C6 #10     H61    1    1    5    0     109.460     -1.089      0.019     -0.012      0.227
 H61  C6 #10     C5     5    1    1    0     109.460     -1.089      0.005     -0.001      0.070
 C5   C6 #10     H62    1    1    5    0     108.093     -2.456      0.019     -0.027      0.227
 H62  C6 #10     C5     5    1    1    0     108.093     -2.456      0.003     -0.002      0.070
 N2   C6 #10     H61    8    1    5    0     110.531      0.234      0.020      0.004      0.358
 H61  C6 #10     N2     5    1    8    0     110.531      0.234      0.005      0.000      0.027
 N2   C6 #10     H62    8    1    5    0     109.711     -0.586      0.020     -0.010      0.358
 H62  C6 #10     N2     5    1    8    0     109.711     -0.586      0.003      0.000      0.027
 H61  C6 #10     H62    5    1    5    0     107.829     -1.007      0.005     -0.001      0.115
 H62  C6 #10     H61    5    1    5    0     107.829     -1.007      0.003     -0.001      0.115
 C1   N2 #11     C6     1    8    1    0     110.224      3.206      0.048      0.122      0.312
 C6   N2 #11     C1     1    8    1    0     110.224      3.206      0.020      0.050      0.312
 C1   N2 #11     C200   1    8    1    0     113.230      6.212      0.048      0.236      0.312
 C200 N2 #11     C1     1    8    1    0     113.230      6.212      0.012      0.059      0.312
 C6   N2 #11     C200   1    8    1    0     109.678      2.660      0.020      0.041      0.312
 C200 N2 #11     C6     1    8    1    0     109.678      2.660      0.012      0.025      0.312
 N2   C200 #12   H21_   8    1    5    0     112.930      2.633      0.012      0.029      0.358
 H21_ C200 #12   N2     5    1    8    0     112.930      2.633      0.003      0.000      0.027
 N2   C200 #12   H22_   8    1    5    0     110.027     -0.270      0.012     -0.003      0.358
 H22_ C200 #12   N2     5    1    8    0     110.027     -0.270      0.004      0.000      0.027
 N2   C200 #12   H23_   8    1    5    0     111.882      1.585      0.012      0.017      0.358
 H23_ C200 #12   N2     5    1    8    0     111.882      1.585      0.001      0.000      0.027
 H21_ C200 #12   H22_   5    1    5    0     107.563     -1.273      0.003     -0.001      0.115
 H22_ C200 #12   H21_   5    1    5    0     107.563     -1.273      0.004     -0.001      0.115
 H21_ C200 #12   H23_   5    1    5    0     108.603     -0.233      0.003      0.000      0.115
 H23_ C200 #12   H21_   5    1    5    0     108.603     -0.233      0.001      0.000      0.115
 H22_ C200 #12   H23_   5    1    5    0     105.480     -3.356      0.004     -0.003      0.115
 H23_ C200 #12   H22_   5    1    5    0     105.480     -3.356      0.001     -0.001      0.115
 C1   C7 #13     C8     1   63   64    0     133.827      2.449      0.055      0.101      0.300
 C8   C7 #13     C1    64   63    1    0     133.827      2.449      0.009      0.016      0.300
 C1   C7 #13     O3     1   63   59    0     117.147      1.894      0.055      0.078      0.300
 O3   C7 #13     C1    59   63    1    0     117.147      1.894      0.011      0.016      0.300
 C8   C7 #13     O3    64   63   59    0     108.981     -1.127      0.009     -0.008      0.332
 O3   C7 #13     C8    59   63   64    0     108.981     -1.127      0.011     -0.028      0.852
 C7   C8 #14     C10   63   64   64    0     106.925     -1.314      0.009     -0.006      0.206
 C10  C8 #14     C7    64   64   63    0     106.925     -1.314     -0.004      0.000      0.030
 C7   C8 #14     H8    63   64    5    0     125.443     -0.727      0.009     -0.005      0.345
 H8   C8 #14     C7     5   64   63    0     125.443     -0.727      0.001      0.000      0.086
 C10  C8 #14     H8    64   64    5    0     127.631      0.226     -0.004     -0.001      0.369
 H8   C8 #14     C10    5   64   64    0     127.631      0.226      0.001      0.000      0.085
 C7   O3 #15     C9    63   59   63    0     107.400      1.087      0.011      0.016      0.497
 C9   O3 #15     C7    63   59   63    0     107.400      1.087     -0.004     -0.005      0.497
 O3   C9 #16     C10   59   63   64    0     110.598      0.490     -0.004     -0.004      0.852
 C10  C9 #16     O3    64   63   59    0     110.598      0.490     -0.003     -0.001      0.332
 O3   C9 #16     H9    59   63    5    0     115.534      1.458     -0.004     -0.008      0.588
 H9   C9 #16     O3     5   63   59    0     115.534      1.458      0.001      0.000      0.067
 C10  C9 #16     H9    64   63    5    0     133.867      2.146     -0.003     -0.007      0.370
 H9   C9 #16     C10    5   63   64    0     133.867      2.146      0.001      0.000      0.055
 C8   C10 #17    C9    64   64   63    0     106.081     -2.158     -0.004      0.001      0.030
 C9   C10 #17    C8    63   64   64    0     106.081     -2.158     -0.003      0.004      0.206
 C8   C10 #17    H10   64   64    5    0     127.720      0.315     -0.004     -0.001      0.369
 H10  C10 #17    C8     5   64   64    0     127.720      0.315      0.001      0.000      0.085
 C9   C10 #17    H10   63   64    5    0     126.197      0.027     -0.003      0.000      0.345
 H10  C10 #17    C9     5   64   63    0     126.197      0.027      0.001      0.000      0.086

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.8311


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   C100 C4 #7          1  8  1  1       -52.436       0.000      0.000
 C3   N1   C4   C100 #6        1  8  1  1        50.973       0.000      0.000
 C100 N1   C4   C3 #4          1  8  1  1       -52.549       0.000      0.000
 C1   N2   C6   C200 #12       1  8  1  1       -50.199       0.000      0.000
 C1   N2   C200 C6 #10         1  8  1  1        51.676       0.000      0.000
 C6   N2   C200 C1 #1          1  8  1  1       -49.962       0.000      0.000
 C1   C7   C8   O3 #15         1 63 64 59         2.465       0.007      0.050
 C1   C7   O3   C8 #14         1 63 59 64        -1.998       0.004      0.050
 C8   C7   O3   C1 #1         64 63 59  1         1.880       0.004      0.050
 C7   C8   C10  H8 #19        63 64 64  5        -0.256       0.000      0.006
 C7   C8   H8   C10 #17       63 64  5 64         0.301       0.000      0.006
 C10  C8   H8   C7 #13        64 64  5 63        -0.309       0.000      0.006
 O3   C9   C10  H9 #20        59 63 64  5         0.255       0.000      0.033
 O3   C9   H9   C10 #17       59 63  5 64        -0.264       0.000      0.033
 C10  C9   H9   O3 #15        64 63  5 59         0.331       0.000      0.033
 C8   C10  C9   H10 #21       64 64 63  5        -0.407       0.000      0.006
 C8   C10  H10  C9 #16        64 64  5 63         0.494       0.000      0.006
 C9   C10  H10  C8 #14        63 64  5 64        -0.485       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0152


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   O1 #2      C2 #3      C3        1   6   1   1     0     -52.914    -0.040  -0.681   0.755   0.755
 C1   O1 #2      C2 #3      H21       1   6   1   5     0      71.747     0.715   0.571   0.319   0.570
 C1   O1 #2      C2 #3      H22       1   6   1   5     0    -173.301     0.024   0.571   0.319   0.570
 C1   C4 #7      N1 #5      C3        1   1   8   1     0      56.545     0.209  -0.439   0.786   0.272
 C1   C4 #7      N1 #5      C100      1   1   8   1     0     179.789     0.000  -0.439   0.786   0.272
 C1   C4 #7      O2 #8      C5        1   1   6   1     0      54.465    -0.023  -0.681   0.755   0.755
 C1   N2 #11     C6 #10     C5        1   8   1   1     0     -57.148     0.218  -0.439   0.786   0.272
 C1   N2 #11     C6 #10     H61       1   8   1   5     0      64.593    -0.025   0.393  -0.385   0.562
 C1   N2 #11     C6 #10     H62       1   8   1   5     0    -176.626     0.003   0.393  -0.385   0.562
 C1   N2 #11     C200 #12   H21_      1   8   1   5     0     -61.029    -0.003   0.393  -0.385   0.562
 C1   N2 #11     C200 #12   H22_      1   8   1   5     0     178.777     0.000   0.393  -0.385   0.562
 C1   N2 #11     C200 #12   H23_      1   8   1   5     0      61.871    -0.009   0.393  -0.385   0.562
 C1   C7 #13     C8 #14     C10       1  63  64  64     0    -178.580     0.004   0.000   7.000   0.000
 C1   C7 #13     C8 #14     H8        1  63  64   5     0       1.106     0.003   0.000   7.000   0.000
 C1   C7 #13     O3 #15     C9        1  63  59  63     0     179.085     0.002   0.000   7.000   0.000
 O1   C1 #1      C4 #7      N1        6   1   1   8     0     -50.447     0.018   0.000   0.000   0.300
 O1   C1 #1      C4 #7      O2        6   1   1   6     0      72.218     1.628   0.408   1.397   0.961
 O1   C1 #1      C4 #7      H4        6   1   1   5     0    -170.140     0.045  -0.654   1.072   0.279
 O1   C1 #1      N2 #11     C6        6   1   8   1     0     -72.095    -0.223   0.000  -0.300   0.500
 O1   C1 #1      N2 #11     C200      6   1   8   1     0      51.179    -0.156   0.000  -0.300   0.500
 O1   C1 #1      C7 #13     C8        6   1  63  64     0     -19.307     0.000   0.000   0.000   0.000
 O1   C1 #1      C7 #13     O3        6   1  63  59     0     163.463     0.000   0.000   0.000   0.000
 O1   C2 #3      C3 #4      N1        6   1   1   8     0      58.359     0.001   0.000   0.000   0.300
 O1   C2 #3      C3 #4      H31       6   1   1   5     0     178.803     0.001  -0.654   1.072   0.279
 O1   C2 #3      C3 #4      H32       6   1   1   5     0     -64.329     0.406  -0.654   1.072   0.279
 C2   O1 #2      C1 #1      C4        1   6   1   1     0      47.269    -0.083  -0.681   0.755   0.755
 C2   O1 #2      C1 #1      N2        1   6   1   8     0     169.078     0.016   0.000   0.000   0.200
 C2   O1 #2      C1 #1      C7        1   6   1  63     0     -72.768     0.022   0.000   0.000   0.200
 C2   C3 #4      N1 #5      C100      1   1   8   1     0     177.434     0.003  -0.439   0.786   0.272
 C2   C3 #4      N1 #5      C4        1   1   8   1     0     -59.189     0.248  -0.439   0.786   0.272
 C3   N1 #5      C100 #6    H11       1   8   1   5     0     -63.638    -0.020   0.393  -0.385   0.562
 C3   N1 #5      C100 #6    H12       1   8   1   5     0      57.019     0.036   0.393  -0.385   0.562
 C3   N1 #5      C100 #6    H13       1   8   1   5     0     178.869     0.000   0.393  -0.385   0.562
 C3   N1 #5      C4 #7      O2        1   8   1   6     0     -67.911    -0.236   0.000  -0.300   0.500
 C3   N1 #5      C4 #7      H4        1   8   1   5     0     176.432     0.004   0.393  -0.385   0.562
 N1   C3 #4      C2 #3      H21       8   1   1   5     0     -65.983    -1.546  -0.744  -1.235   0.337
 N1   C3 #4      C2 #3      H22       8   1   1   5     0     177.467    -0.001  -0.744  -1.235   0.337
 N1   C4 #7      C1 #1      N2        8   1   1   8     0    -171.060     0.027   1.055   0.834   0.000
 N1   C4 #7      C1 #1      C7        8   1   1  63     0      68.893     0.016   0.000   0.000   0.300
 N1   C4 #7      O2 #8      C5        8   1   6   1     0     179.301     0.000   0.000   0.000   0.200
 C100 N1 #5      C3 #4      H31       1   8   1   5     0      57.952     0.026   0.393  -0.385   0.562
 C100 N1 #5      C3 #4      H32       1   8   1   5     0     -60.860    -0.001   0.393  -0.385   0.562
 C100 N1 #5      C4 #7      O2        1   8   1   6     0      55.333    -0.196   0.000  -0.300   0.500
 C100 N1 #5      C4 #7      H4        1   8   1   5     0     -60.324     0.003   0.393  -0.385   0.562
 C4   C1 #1      N2 #11     C6        1   1   8   1     0      49.133     0.108  -0.439   0.786   0.272
 C4   C1 #1      N2 #11     C200      1   1   8   1     0     172.407     0.022  -0.439   0.786   0.272
 C4   C1 #1      C7 #13     C8        1   1  63  64     0    -139.522     0.000   0.000   0.000   0.000
 C4   C1 #1      C7 #13     O3        1   1  63  59     0      43.248     0.000   0.000   0.000   0.000
 C4   N1 #5      C3 #4      H31       1   8   1   5     0    -178.671     0.001   0.393  -0.385   0.562
 C4   N1 #5      C3 #4      H32       1   8   1   5     0      62.517    -0.013   0.393  -0.385   0.562
 C4   N1 #5      C100 #6    H11       1   8   1   5     0     174.942     0.008   0.393  -0.385   0.562
 C4   N1 #5      C100 #6    H12       1   8   1   5     0     -64.400    -0.024   0.393  -0.385   0.562
 C4   N1 #5      C100 #6    H13       1   8   1   5     0      57.449     0.031   0.393  -0.385   0.562
 C4   O2 #8      C5 #9      C6        1   6   1   1     0     -61.966     0.090  -0.681   0.755   0.755
 C4   O2 #8      C5 #9      H51       1   6   1   5     0     178.521     0.001   0.571   0.319   0.570
 C4   O2 #8      C5 #9      H52       1   6   1   5     0      61.889     0.670   0.571   0.319   0.570
 O2   C4 #7      C1 #1      N2        6   1   1   8     0     -48.395     0.027   0.000   0.000   0.300
 O2   C4 #7      C1 #1      C7        6   1   1  63     0    -168.442     0.027   0.000   0.000   0.300
 O2   C5 #9      C6 #10     N2        6   1   1   8     0      63.862     0.003   0.000   0.000   0.300
 O2   C5 #9      C6 #10     H61       6   1   1   5     0     -58.502     0.282  -0.654   1.072   0.279
 O2   C5 #9      C6 #10     H62       6   1   1   5     0    -175.699     0.009  -0.654   1.072   0.279
 C5   O2 #8      C4 #7      H4        1   6   1   5     0     -64.176     0.675   0.571   0.319   0.570
 C5   C6 #10     N2 #11     C200      1   1   8   1     0     177.531     0.002  -0.439   0.786   0.272
 C6   N2 #11     C1 #1      C7        1   8   1  63     0     169.807     0.025   0.000  -0.300   0.500
 C6   N2 #11     C200 #12   H21_      1   8   1   5     0      62.545    -0.014   0.393  -0.385   0.562
 C6   N2 #11     C200 #12   H22_      1   8   1   5     0     -57.649     0.029   0.393  -0.385   0.562
 C6   N2 #11     C200 #12   H23_      1   8   1   5     0    -174.555     0.009   0.393  -0.385   0.562
 N2   C1 #1      C4 #7      H4        8   1   1   5     0      69.247    -1.564  -0.744  -1.235   0.337
 N2   C1 #1      C7 #13     C8        8   1  63  64     0      99.039     0.000   0.000   0.000   0.000
 N2   C1 #1      C7 #13     O3        8   1  63  59     0     -78.191     0.000   0.000   0.000   0.000
 N2   C6 #10     C5 #9      H51       8   1   1   5     0    -177.928    -0.001  -0.744  -1.235   0.337
 N2   C6 #10     C5 #9      H52       8   1   1   5     0     -58.876    -1.469  -0.744  -1.235   0.337
 C200 N2 #11     C1 #1      C7        1   8   1  63     0     -66.919    -0.238   0.000  -0.300   0.500
 C200 N2 #11     C6 #10     H61       1   8   1   5     0     -60.728     0.000   0.393  -0.385   0.562
 C200 N2 #11     C6 #10     H62       1   8   1   5     0      58.053     0.025   0.393  -0.385   0.562
 C7   C1 #1      C4 #7      H4       63   1   1   5     0     -50.800     0.017   0.000   0.000   0.300
 C7   C8 #14     C10 #17    C9       63  64  64  63     0       0.714     0.001   0.000   7.000   0.000
 C7   C8 #14     C10 #17    H10      63  64  64   5     0    -179.800     0.000   0.000   7.000   0.000
 C7   O3 #15     C9 #16     C10      63  59  63  64     0      -0.745     0.001   0.000   7.000   0.000
 C7   O3 #15     C9 #16     H9       63  59  63   5     0     179.537     0.000   0.000   7.000   0.000
 C8   C7 #13     O3 #15     C9       64  63  59  63     0       1.198     0.003   0.000   7.000   0.000
 C8   C10 #17    C9 #16     O3       64  64  63  59     0       0.013     0.000   0.000   7.000   0.000
 C8   C10 #17    C9 #16     H9       64  64  63   5     0     179.660     0.000   0.000   7.000   0.000
 O3   C7 #13     C8 #14     C10      59  63  64  64     0      -1.187     0.003   0.000   7.000   0.000
 O3   C7 #13     C8 #14     H8       59  63  64   5     0     178.499     0.005   0.000   7.000   0.000
 O3   C9 #16     C10 #17    H10      59  63  64   5     0    -179.482     0.001   0.000   7.000   0.000
 C9   C10 #17    C8 #14     H8       63  64  64   5     0    -178.962     0.002   0.000   7.000   0.000
 H8   C8 #14     C10 #17    H10       5  64  64   5     0       0.523     0.001   0.000   7.000   0.000
 H9   C9 #16     C10 #17    H10       5  63  64   5     0       0.164     0.000   0.000   7.000   0.000
 H21  C2 #3      C3 #4      H31       5   1   1   5     0      54.462    -0.687   0.284  -1.386   0.314
 H21  C2 #3      C3 #4      H32       5   1   1   5     0     171.330    -0.014   0.284  -1.386   0.314
 H22  C2 #3      C3 #4      H31       5   1   1   5     0     -62.088    -0.873   0.284  -1.386   0.314
 H22  C2 #3      C3 #4      H32       5   1   1   5     0      54.780    -0.695   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H61       5   1   1   5     0      59.708    -0.820   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H62       5   1   1   5     0     -57.489    -0.766   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H61       5   1   1   5     0     178.761     0.000   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H62       5   1   1   5     0      61.563    -0.862   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.8493


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   131.058    26.929    68.260   -41.331   104.085     0.044

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      C1 #1       2.916    1.244    2.191   -0.947   16.550  3.938  0.068 
 N1 #5      O1 #2       2.936    0.786    1.551   -0.766   37.831  3.827  0.069 
 C100 #6    C1 #1       3.898   -0.068    0.077   -0.145   12.433  3.938  0.068 
 C100 #6    O1 #2       4.310   -0.045    0.012   -0.056  -11.516  3.771  0.068 
 C100 #6    C2 #3       3.774   -0.063    0.116   -0.179    4.924  3.938  0.068 
 C4 #7      C2 #3       2.843    1.694    2.809   -1.114   13.258  3.938  0.068 
 O2 #8      O1 #2       3.106    0.039    0.408   -0.369   24.746  3.558  0.076 
 O2 #8      C2 #3       3.524   -0.052    0.159   -0.211  -14.569  3.771  0.068 
 O2 #8      C3 #4       2.861    0.905    1.717   -0.812  -12.935  3.771  0.068 
 O2 #8      C100 #6     2.791    1.255    2.208   -0.953  -13.256  3.771  0.068 
 C5 #9      C1 #1       2.878    1.462    2.492   -1.030   17.385  3.938  0.068 
 C5 #9      O1 #2       3.617   -0.063    0.115   -0.178  -14.200  3.771  0.068 
 C5 #9      C2 #3       4.462   -0.046    0.013   -0.060    5.770  3.938  0.068 
 C5 #9      C3 #4       4.138   -0.062    0.036   -0.098    5.994  3.938  0.068 
 C5 #9      N1 #5       3.660   -0.040    0.203   -0.243  -15.227  3.984  0.070 
 C5 #9      C100 #6     4.123   -0.063    0.037   -0.100    6.016  3.938  0.068 
 C6 #10     O1 #2       2.962    0.546    1.197   -0.651  -12.503  3.771  0.068 
 C6 #10     C2 #3       4.171   -0.061    0.032   -0.093    5.947  3.938  0.068 
 C6 #10     C3 #4       4.386   -0.050    0.017   -0.067    5.457  3.938  0.068 
 C6 #10     N1 #5       4.196   -0.064    0.036   -0.099  -17.104  3.984  0.070 
 C6 #10     C4 #7       2.861    1.573    2.644   -1.071   12.706  3.938  0.068 
 N2 #11     C2 #3       3.707   -0.050    0.173   -0.224  -15.036  3.984  0.070 
 N2 #11     C3 #4       4.221   -0.062    0.033   -0.096  -17.003  3.984  0.070 
 N2 #11     N1 #5       3.888   -0.069    0.113   -0.182   41.499  4.028  0.072 
 N2 #11     O2 #8       2.930    0.811    1.587   -0.776   37.913  3.827  0.069 
 C200 #12   O1 #2       2.806    1.174    2.095   -0.921  -13.187  3.771  0.068 
 C200 #12   C2 #3       4.212   -0.059    0.028   -0.087    5.890  3.938  0.068 
 C200 #12   C4 #7       3.906   -0.068    0.075   -0.143    9.350  3.938  0.068 
 C200 #12   O2 #8       4.276   -0.046    0.013   -0.060  -11.608  3.771  0.068 
 C200 #12   C5 #9       3.764   -0.062    0.120   -0.182    4.936  3.938  0.068 
 C7 #13     C2 #3       3.009    1.263    2.209   -0.946   -0.912  4.075  0.067 
 C7 #13     C3 #4       3.674   -0.019    0.242   -0.261   -0.963  4.075  0.067 
 C7 #13     N1 #5       3.144    0.838    1.631   -0.792    2.526  4.115  0.069 
 C7 #13     C100 #6     4.461   -0.053    0.021   -0.073   -0.795  4.075  0.067 
 C7 #13     O2 #8       3.853   -0.062    0.082   -0.144    1.429  3.936  0.063 
 C7 #13     C5 #9       4.194   -0.064    0.046   -0.110   -0.876  4.075  0.067 
 C7 #13     C6 #10      3.762   -0.043    0.182   -0.224   -0.706  4.075  0.067 
 C7 #13     C200 #12    2.992    1.359    2.342   -0.983   -0.884  4.075  0.067 
 C8 #14     O1 #2       2.997    0.795    1.527   -0.732    6.865  3.936  0.063 
 C8 #14     C2 #3       3.375    0.202    0.655   -0.453   -4.072  4.075  0.067 
 C8 #14     C3 #4       4.377   -0.057    0.026   -0.083   -3.038  4.075  0.067 
 C8 #14     N1 #5       4.123   -0.069    0.067   -0.137    9.667  4.115  0.069 
 C8 #14     C4 #7       3.860   -0.058    0.132   -0.190   -5.255  4.075  0.067 
 C8 #14     N2 #11      3.500    0.105    0.502   -0.397    8.523  4.115  0.069 
 C8 #14     C200 #12    3.513    0.063    0.413   -0.349   -3.775  4.075  0.067 
 O3 #15     O1 #2       3.665   -0.072    0.046   -0.118   10.511  3.526  0.076 
 O3 #15     C2 #3       4.141   -0.051    0.018   -0.069   -6.212  3.747  0.067 
 O3 #15     N1 #5       3.491   -0.038    0.198   -0.236   21.272  3.805  0.067 
 O3 #15     C4 #7       2.900    0.668    1.369   -0.700  -13.001  3.747  0.067 
 O3 #15     N2 #11      3.118    0.256    0.745   -0.490   17.832  3.805  0.067 
 O3 #15     C200 #12    3.851   -0.064    0.047   -0.111   -6.435  3.747  0.067 
 C9 #16     C1 #1       3.626   -0.001    0.284   -0.285   -0.495  4.075  0.067 
 C9 #16     N1 #5       4.517   -0.055    0.021   -0.075    0.589  4.115  0.069 
 C9 #16     C4 #7       4.179   -0.065    0.048   -0.113   -0.432  4.075  0.067 
 C9 #16     N2 #11      4.255   -0.066    0.045   -0.111    0.625  4.115  0.069 
 C9 #16     C200 #12    4.675   -0.043    0.011   -0.054   -0.190  4.075  0.067 
 C10 #17    C1 #1       3.764   -0.043    0.181   -0.223   -7.151  4.075  0.067 
 C10 #17    O1 #2       4.339   -0.048    0.018   -0.066    6.355  3.936  0.063 
 C10 #17    C2 #3       4.601   -0.046    0.014   -0.060   -2.999  4.075  0.067 
 C10 #17    C4 #7       4.674   -0.043    0.011   -0.054   -5.799  4.075  0.067 
 C10 #17    N2 #11      4.480   -0.056    0.023   -0.079    8.906  4.115  0.069 
 C10 #17    C200 #12    4.552   -0.049    0.016   -0.064   -2.922  4.075  0.067 
 H4 #18     O1 #2       3.446   -0.034    0.022   -0.056    0.000  3.325  0.035 
 H4 #18     C2 #3       3.814   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H4 #18     C3 #4       3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H4 #18     C100 #6     2.670    0.503    0.890   -0.388    0.000  3.599  0.028 
 H4 #18     C5 #9       2.612    0.657    1.103   -0.446    0.000  3.599  0.028 
 H4 #18     C6 #10      3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H4 #18     N2 #11      2.888    0.214    0.476   -0.261    0.000  3.667  0.028 
 H4 #18     C7 #13      2.734    0.626    1.034   -0.408    0.000  3.793  0.025 
 H4 #18     O3 #15      2.503    0.445    0.862   -0.417    0.000  3.280  0.036 
 H4 #18     C9 #16      3.796   -0.025    0.024   -0.049    0.000  3.793  0.025 
 H8 #19     C1 #1       3.077    0.036    0.192   -0.156    8.721  3.599  0.028 
 H8 #19     O1 #2       2.884    0.026    0.204   -0.178   -9.509  3.325  0.035 
 H8 #19     C2 #3       3.203    0.000    0.120   -0.120    4.288  3.599  0.028 
 H8 #19     N2 #11      3.857   -0.025    0.014   -0.040  -10.328  3.667  0.028 
 H8 #19     C200 #12    3.573   -0.028    0.031   -0.059    3.712  3.599  0.028 
 H8 #19     O3 #15      3.284   -0.036    0.036   -0.072   -3.137  3.280  0.036 
 H8 #19     C9 #16      3.280    0.020    0.147   -0.126   -0.112  3.793  0.025 
 H9 #20     C7 #13      3.194    0.050    0.200   -0.150   -0.461  3.793  0.025 
 H9 #20     C8 #14      3.301    0.015    0.137   -0.121   -1.672  3.793  0.025 
 H10 #21    C7 #13      3.301    0.015    0.136   -0.121   -0.446  3.793  0.025 
 H10 #21    O3 #15      3.283   -0.036    0.036   -0.072   -3.138  3.280  0.036 
 H10 #21    H8 #19      2.736   -0.013    0.061   -0.074    2.012  2.970  0.022 
 H10 #21    H9 #20      2.762   -0.016    0.054   -0.069    1.993  2.970  0.022 
 H21 #22    C1 #1       2.780    0.291    0.591   -0.300    0.000  3.599  0.028 
 H21 #22    N1 #5       2.775    0.384    0.721   -0.337    0.000  3.667  0.028 
 H21 #22    C4 #7       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H21 #22    C7 #13      2.770    0.536    0.911   -0.375    0.000  3.793  0.025 
 H21 #22    C8 #14      2.771    0.533    0.907   -0.374    0.000  3.793  0.025 
 H21 #22    C10 #17     3.870   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H21 #22    H8 #19      2.581    0.014    0.122   -0.107    0.000  2.970  0.022 
 H22 #23    C1 #1       3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H22 #23    N1 #5       3.404   -0.019    0.071   -0.090    0.000  3.667  0.028 
 H22 #23    C4 #7       3.813   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H22 #23    C7 #13      3.975   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H31 #24    O1 #2       3.401   -0.034    0.026   -0.061    0.000  3.325  0.035 
 H31 #24    C100 #6     2.658    0.532    0.931   -0.399    0.000  3.599  0.028 
 H31 #24    C4 #7       3.359   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H31 #24    H21 #22     2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H31 #24    H22 #23     2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H32 #25    C1 #1       3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H32 #25    O1 #2       2.786    0.082    0.305   -0.223    0.000  3.325  0.035 
 H32 #25    C100 #6     2.700    0.436    0.797   -0.361    0.000  3.599  0.028 
 H32 #25    C4 #7       2.671    0.501    0.888   -0.387    0.000  3.599  0.028 
 H32 #25    O2 #8       2.539    0.431    0.837   -0.406    0.000  3.325  0.035 
 H32 #25    C5 #9       3.787   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H32 #25    H21 #22     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H32 #25    H22 #23     2.448    0.073    0.224   -0.152    0.000  2.970  0.022 
 H11 #26    C3 #4       2.703    0.429    0.787   -0.358    0.000  3.599  0.028 
 H11 #26    C4 #7       3.387   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H11 #26    H31 #24     2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H11 #26    H32 #25     3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H12 #27    C3 #4       2.697    0.442    0.806   -0.364    0.000  3.599  0.028 
 H12 #27    C4 #7       2.768    0.310    0.618   -0.308    0.000  3.599  0.028 
 H12 #27    O2 #8       2.523    0.470    0.892   -0.422    0.000  3.325  0.035 
 H12 #27    C5 #9       3.841   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H12 #27    H4 #18      3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H12 #27    H31 #24     3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H12 #27    H32 #25     2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 H13 #28    C3 #4       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H13 #28    C4 #7       2.676    0.488    0.870   -0.382    0.000  3.599  0.028 
 H13 #28    O2 #8       3.122   -0.028    0.078   -0.107    0.000  3.325  0.035 
 H13 #28    H4 #18      2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H51 #29    C1 #1       3.884   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H51 #29    C4 #7       3.299   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H51 #29    N2 #11      3.413   -0.020    0.068   -0.088    0.000  3.667  0.028 
 H52 #30    C1 #1       3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H52 #30    C4 #7       2.632    0.600    1.025   -0.425    0.000  3.599  0.028 
 H52 #30    N2 #11      2.748    0.437    0.796   -0.359    0.000  3.667  0.028 
 H52 #30    H4 #18      2.400    0.108    0.280   -0.172    0.000  2.970  0.022 
 H61 #31    C1 #1       2.726    0.383    0.722   -0.339    0.000  3.599  0.028 
 H61 #31    O1 #2       2.673    0.193    0.485   -0.291    0.000  3.325  0.035 
 H61 #31    C2 #3       3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H61 #31    C4 #7       3.235   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H61 #31    O2 #8       2.670    0.196    0.490   -0.293    0.000  3.325  0.035 
 H61 #31    C200 #12    2.662    0.523    0.919   -0.396    0.000  3.599  0.028 
 H61 #31    H51 #29     2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H61 #31    H52 #30     3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H62 #32    C1 #1       3.393   -0.023    0.059   -0.083    0.000  3.599  0.028 
 H62 #32    C4 #7       3.861   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H62 #32    O2 #8       3.353   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H62 #32    C200 #12    2.627    0.614    1.044   -0.430    0.000  3.599  0.028 
 H62 #32    H51 #29     2.447    0.073    0.225   -0.152    0.000  2.970  0.022 
 H62 #32    H52 #30     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 H21_ #33   C1 #1       2.780    0.291    0.590   -0.299    0.000  3.599  0.028 
 H21_ #33   O1 #2       2.513    0.495    0.927   -0.432    0.000  3.325  0.035 
 H21_ #33   C2 #3       3.881   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H21_ #33   C6 #10      2.709    0.417    0.771   -0.354    0.000  3.599  0.028 
 H21_ #33   C7 #13      3.460   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H21_ #33   C8 #14      3.789   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H21_ #33   H61 #31     2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H21_ #33   H62 #32     3.038   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H22_ #34   C1 #1       3.421   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H22_ #34   C6 #10      2.627    0.616    1.047   -0.430    0.000  3.599  0.028 
 H22_ #34   C7 #13      3.951   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H22_ #34   H61 #31     2.991   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H22_ #34   H62 #32     2.376    0.128    0.312   -0.184    0.000  2.970  0.022 
 H23_ #35   C1 #1       2.770    0.306    0.613   -0.306    0.000  3.599  0.028 
 H23_ #35   O1 #2       3.179   -0.032    0.062   -0.095    0.000  3.325  0.035 
 H23_ #35   C6 #10      3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H23_ #35   C7 #13      2.685    0.767    1.225   -0.457    0.000  3.793  0.025 
 H23_ #35   C8 #14      2.868    0.344    0.644   -0.301    0.000  3.793  0.025 
 H23_ #35   O3 #15      3.480   -0.032    0.017   -0.049    0.000  3.280  0.036 
 H23_ #35   C9 #16      4.021   -0.022    0.012   -0.033    0.000  3.793  0.025 
 H23_ #35   C10 #17     3.752   -0.025    0.028   -0.053    0.000  3.793  0.025 
 H23_ #35   H8 #19      2.959   -0.022    0.023   -0.044    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUKVAG

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        81    N2 #3        66    N3 #4        55
 N4 #5        40    C1 #6        80    C2 #7        63    H1 #8        36
 H31 #9       36    H32 #10      36    H41 #11      28    H42 #12      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       NIM+   N2 #3       N5B    N3 #4       NCN+
 N4 #5       NC=N   C1 #6       CIM+   C2 #7       C5A    H1 #8       HIM+
 H31 #9      HNN+   H32 #10     HNN+   H41 #11     HNCN   H42 #12     HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.133    N1 #2     -0.397    N2 #3     -0.291    N3 #4     -0.732
 N4 #5     -0.884    C1 #6      0.825    C2 #7      0.462    H1 #8      0.450
 H31 #9     0.450    H32 #10    0.450    H41 #11    0.400    H42 #12    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.500    N2 #3      0.000    N3 #4      0.500
 N4 #5      0.000    C1 #6      0.000    C2 #7      0.000    H1 #8      0.000
 H31 #9     0.000    H32 #10    0.000    H41 #11    0.000    H42 #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -37.53122
 
 Bond Stretching          0.18714
 Angle Bending            5.09910
 Out-of-Plane Bending    -0.27099
 Stretch-Bend            -0.16869
 Bond Torsion
     Rotatable Bonds      0.90585
     Ring Bonds           0.01110
     Total Torsion        0.91695
 Nonbonded
     vdW Repulsion        1.39923
     vdW Attraction      -1.75477
     Net vdW             -0.35555
 Electrostatic          -42.93918
 
     RMS gradient =  7.18E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #6         44   80     0      1.723    1.719    0.004     0.004     3.910
 S1 #1      C2 #7         44   63     0      1.736    1.717    0.019     0.093     3.589
 N1 #2      N2 #3         81   66     0      1.383    1.375    0.008     0.018     3.960
 N1 #2      C1 #6         81   80     0      1.334    1.335   -0.001     0.000     8.237
 N1 #2      H1 #8         81   36     0      1.018    1.016    0.002     0.003     6.980
 N2 #3      C2 #7         66   63     0      1.317    1.313    0.004     0.009     8.326
 N3 #4      C1 #6         55   80     0      1.319    1.324   -0.005     0.016     7.500
 N3 #4      H31 #9        55   36     0      1.013    1.014   -0.001     0.001     6.744
 N3 #4      H32 #10       55   36     0      1.009    1.014   -0.005     0.011     6.744
 N4 #5      C2 #7         40   63     0      1.341    1.348   -0.007     0.027     6.733
 N4 #5      H41 #11       40   28     0      1.015    1.018   -0.003     0.003     6.576
 N4 #5      H42 #12       40   28     0      1.017    1.018   -0.001     0.001     6.576

      TOTAL BOND STRAIN ENERGY =     0.1871


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    80   44   63    0      88.875     86.194      2.681      0.270      1.748
 N2   N1 #2      C1    66   81   80    0     117.269    122.250     -4.981      0.601      1.067
 N2   N1 #2      H1    66   81   36    0     121.998    128.738     -6.740      0.608      0.583
 C1   N1 #2      H1    80   81   36    0     120.732    124.787     -4.055      0.213      0.575
 N1   N2 #3      C2    81   66   63    0     108.904    106.806      2.098      0.134      1.408
 C1   N3 #4      H31   80   55   36    0     116.979    115.880      1.099      0.018      0.684
 C1   N3 #4      H32   80   55   36    0     121.026    115.880      5.146      0.383      0.684
 H31  N3 #4      H32   36   55   36    0     121.993    117.729      4.264      0.137      0.355
 C2   N4 #5      H41   63   40   28    0     120.970    116.188      4.782      0.325      0.670
 C2   N4 #5      H42   63   40   28    0     119.104    116.188      2.916      0.122      0.670
 H41  N4 #5      H42   28   40   28    0     113.920    109.160      4.760      0.269      0.560
 S1   C1 #6      N1    44   80   81    0     109.940    112.411     -2.471      0.161      1.184
 S1   C1 #6      N3    44   80   55    0     123.990    127.755     -3.765      0.293      0.918
 N1   C1 #6      N3    81   80   55    0     126.070    127.612     -1.542      0.052      0.991
 S1   C2 #7      N2    44   63   66    0     115.001    114.516      0.485      0.004      0.854
 S1   C2 #7      N4    44   63   40    0     120.460    125.881     -5.421      0.630      0.943
 N2   C2 #7      N4    66   63   40    0     124.538    130.926     -6.388      0.878      0.940

     TOTAL ANGLE STRAIN ENERGY =     5.0991


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    80   44   63    0      88.875      2.681      0.004      0.007      0.300
 C2   S1 #1      C1    63   44   80    0      88.875      2.681      0.019      0.039      0.300
 N2   N1 #2      C1    66   81   80    0     117.269     -4.981      0.008     -0.030      0.300
 C1   N1 #2      N2    80   81   66    0     117.269     -4.981     -0.001      0.003      0.300
 N2   N1 #2      H1    66   81   36    0     121.998     -6.740      0.008     -0.041      0.300
 H1   N1 #2      N2    36   81   66    0     121.998     -6.740      0.002     -0.004      0.100
 C1   N1 #2      H1    80   81   36    0     120.732     -4.055     -0.001      0.004      0.422
 H1   N1 #2      C1    36   81   80    0     120.732     -4.055      0.002      0.000      0.018
 N1   N2 #3      C2    81   66   63    0     108.904      2.098      0.008      0.013      0.300
 C2   N2 #3      N1    63   66   81    0     108.904      2.098      0.004      0.006      0.300
 C1   N3 #4      H31   80   55   36    0     116.979      1.099     -0.005     -0.004      0.300
 H31  N3 #4      C1    36   55   80    0     116.979      1.099     -0.001      0.000      0.100
 C1   N3 #4      H32   80   55   36    0     121.026      5.146     -0.005     -0.021      0.300
 H32  N3 #4      C1    36   55   80    0     121.026      5.146     -0.005     -0.006      0.100
 H31  N3 #4      H32   36   55   36    0     121.993      4.264     -0.001     -0.001      0.106
 H32  N3 #4      H31   36   55   36    0     121.993      4.264     -0.005     -0.005      0.106
 C2   N4 #5      H41   63   40   28    0     120.970      4.782     -0.007     -0.027      0.300
 H41  N4 #5      C2    28   40   63    0     120.970      4.782     -0.003     -0.003      0.100
 C2   N4 #5      H42   63   40   28    0     119.104      2.916     -0.007     -0.016      0.300
 H42  N4 #5      C2    28   40   63    0     119.104      2.916     -0.001     -0.001      0.100
 H41  N4 #5      H42   28   40   28    0     113.920      4.760     -0.003     -0.003      0.094
 H42  N4 #5      H41   28   40   28    0     113.920      4.760     -0.001     -0.001      0.094
 S1   C1 #6      N1    44   80   81    0     109.940     -2.471      0.004     -0.011      0.500
 N1   C1 #6      S1    81   80   44    0     109.940     -2.471     -0.001      0.002      0.300
 S1   C1 #6      N3    44   80   55    0     123.990     -3.765      0.004     -0.017      0.500
 N3   C1 #6      S1    55   80   44    0     123.990     -3.765     -0.005      0.015      0.300
 N1   C1 #6      N3    81   80   55    0     126.070     -1.542     -0.001      0.001      0.300
 N3   C1 #6      N1    55   80   81    0     126.070     -1.542     -0.005      0.006      0.300
 S1   C2 #7      N2    44   63   66    0     115.001      0.485      0.019      0.013      0.542
 N2   C2 #7      S1    66   63   44    0     115.001      0.485      0.004      0.002      0.365
 S1   C2 #7      N4    44   63   40    0     120.460     -5.421      0.019     -0.132      0.500
 N4   C2 #7      S1    40   63   44    0     120.460     -5.421     -0.007      0.030      0.300
 N2   C2 #7      N4    66   63   40    0     124.538     -6.388      0.004     -0.019      0.300
 N4   C2 #7      N2    40   63   66    0     124.538     -6.388     -0.007      0.036      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1687


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   H1 #8         66 81 80 36         0.292       0.000      0.025
 N2   N1   H1   C1 #6         66 81 36 80        -0.306       0.000      0.025
 C1   N1   H1   N2 #3         80 81 36 66         0.302       0.000      0.025
 C1   N3   H31  H32 #10       80 55 36 36         0.431       0.000      0.020
 C1   N3   H32  H31 #9        80 55 36 36        -0.449       0.000      0.020
 H31  N3   H32  C1 #6         36 55 36 80         0.453       0.000      0.020
 C2   N4   H41  H42 #12       63 40 28 28        24.992      -0.096     -0.007
 C2   N4   H42  H41 #11       63 40 28 28       -24.495      -0.092     -0.007
 H41  N4   H42  C2 #7         28 40 28 63        23.347      -0.084     -0.007
 S1   C1   N1   N3 #4         44 80 81 55         0.089       0.000      0.080
 S1   C1   N3   N1 #2         44 80 55 81        -0.101       0.000      0.080
 N1   C1   N3   S1 #1         81 80 55 44         0.104       0.000      0.080
 S1   C2   N2   N4 #5         44 63 66 40         0.179       0.000      0.050
 S1   C2   N4   N2 #3         44 63 40 66        -0.188       0.000      0.050
 N2   C2   N4   S1 #1         66 63 40 44         0.197       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2710


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #6      N1 #2      N2       44  80  81  66     0       0.621     0.000   0.000   4.000   0.000
 S1   C1 #6      N1 #2      H1       44  80  81  36     0    -179.718     0.000   0.000   4.000   0.000
 S1   C1 #6      N3 #4      H31      44  80  55  36     0      -0.289     0.000   0.000   4.800   0.000
 S1   C1 #6      N3 #4      H32      44  80  55  36     0    -179.786     0.000   0.000   4.800   0.000
 S1   C2 #7      N2 #3      N1       44  63  66  81     0      -0.801     0.001   0.000   7.000   0.000
 S1   C2 #7      N4 #5      H41      44  63  40  28     0     -15.988     0.273   0.000   3.600   0.000
 S1   C2 #7      N4 #5      H42      44  63  40  28     0    -167.071     0.180   0.000   3.600   0.000
 N1   N2 #3      C2 #7      N4       81  66  63  40     0     178.982     0.002   0.000   7.000   0.000
 N1   C1 #6      S1 #1      C2       81  80  44  63     0      -0.855     0.001   0.000   2.846   0.000
 N1   C1 #6      N3 #4      H31      81  80  55  36     0     179.836     0.000   0.000   4.800   0.000
 N1   C1 #6      N3 #4      H32      81  80  55  36     0       0.340     0.000   0.000   4.800   0.000
 N2   N1 #2      C1 #6      N3       66  81  80  55     0    -179.489     0.000   0.000   4.000   0.000
 N2   C2 #7      S1 #1      C1       66  63  44  80     0       0.985     0.002   0.000   7.000   0.000
 N2   C2 #7      N4 #5      H41      66  63  40  28     0     164.240     0.266   0.000   3.600   0.000
 N2   C2 #7      N4 #5      H42      66  63  40  28     0      13.157     0.187   0.000   3.600   0.000
 N3   C1 #6      S1 #1      C2       55  80  44  63     0     179.253     0.000   0.000   2.846   0.000
 N3   C1 #6      N1 #2      H1       55  80  81  36     0       0.171     0.000   0.000   4.000   0.000
 N4   C2 #7      S1 #1      C1       40  63  44  80     0    -178.808     0.003   0.000   7.000   0.000
 C1   N1 #2      N2 #3      C2       80  81  66  63     0       0.104     0.000   0.000   6.000   0.000
 C2   N2 #3      N1 #2      H1       63  66  81  36     0    -179.552     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.9170


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -42.389    -0.356     1.399    -1.755   -42.939     0.906

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #4      N2 #3       3.577   -0.071    0.093   -0.164   14.630  3.650  0.072 
 N4 #5      N1 #2       3.492   -0.044    0.199   -0.243   24.673  3.791  0.071 
 C1 #6      N4 #5       3.736   -0.065    0.117   -0.182  -47.978  3.890  0.070 
 C2 #7      N3 #4       3.727   -0.051    0.145   -0.196  -22.306  3.975  0.064 
 H1 #8      N3 #4       2.638    0.082    0.308   -0.226  -30.523  3.146  0.036 
 H1 #8      C2 #7       3.157   -0.022    0.080   -0.102   16.147  3.403  0.031 
 H31 #9     S1 #1       2.791   -0.030    0.030   -0.060   -5.247  2.793  0.030 
 H31 #9     N1 #2       3.240   -0.035    0.025   -0.059  -13.525  3.146  0.036 
 H32 #10    N1 #2       2.633    0.086    0.315   -0.229  -16.584  3.146  0.036 
 H32 #10    H1 #8       2.503   -0.020    0.037   -0.057   26.342  2.614  0.022 
 H41 #11    S1 #1       2.832   -0.030    0.025   -0.055   -4.598  2.793  0.030 
 H42 #12    N2 #3       2.599   -0.017    0.011   -0.028  -10.947  2.494  0.018 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115531

 
 
 New Structure Name/Conformational Index: DUKWUB

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O51 #2        6    O1 #3         6    O11 #4       32
 O12 #5        6    O13 #6       32    O21 #7        6    O31 #8        6
 N1 #9         8    C1 #10        1    C2 #11        1    C3 #12        1
 C4 #13        1    C5 #14        1    C11 #15       1    H11 #16      23
 H12 #17      23    H112 #18      5    H111 #19      5    H1 #20        5
 H4 #21        5    H2 #22        5    H3 #23        5    H5 #24        5
 H21 #25      21    H31 #26      21    H51 #27      21    H120 #28     33
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    O51 #2      OR     O1 #3       OR     O11 #4      O2S 
 O12 #5      OSO2   O13 #6      O2S    O21 #7      OR     O31 #8      OR  
 N1 #9       NR     C1 #10      CR     C2 #11      CR     C3 #12      CR  
 C4 #13      CR     C5 #14      CR     C11 #15     CR     H11 #16     HNR 
 H12 #17     HNR    H112 #18    HC     H111 #19    HC     H1 #20      HC  
 H4 #21      HC     H2 #22      HC     H3 #23      HC     H5 #24      HC  
 H21 #25     HOR    H31 #26     HOR    H51 #27     HOR    H120 #28    HOS 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.379    O51 #2    -0.680    O1 #3     -0.560    O11 #4    -0.650
 O12 #5    -0.684    O13 #6    -0.650    O21 #7    -0.680    O31 #8    -0.680
 N1 #9     -0.990    C1 #10     0.280    C2 #11     0.280    C3 #12     0.280
 C4 #13     0.270    C5 #14     0.560    C11 #15    0.105    H11 #16    0.360
 H12 #17    0.360    H112 #18   0.000    H111 #19   0.000    H1 #20     0.000
 H4 #21     0.000    H2 #22     0.000    H3 #23     0.000    H5 #24     0.000
 H21 #25    0.400    H31 #26    0.400    H51 #27    0.400    H120 #28   0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O51 #2     0.000    O1 #3      0.000    O11 #4     0.000
 O12 #5     0.000    O13 #6     0.000    O21 #7     0.000    O31 #8     0.000
 N1 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C11 #15    0.000    H11 #16    0.000
 H12 #17    0.000    H112 #18   0.000    H111 #19   0.000    H1 #20     0.000
 H4 #21     0.000    H2 #22     0.000    H3 #23     0.000    H5 #24     0.000
 H21 #25    0.000    H31 #26    0.000    H51 #27    0.000    H120 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -0.47215
 
 Bond Stretching          2.18079
 Angle Bending            6.04659
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.38084
 Bond Torsion
     Rotatable Bonds      0.71257
     Ring Bonds           3.91973
     Total Torsion        4.63230
 Nonbonded
     vdW Repulsion       41.37925
     vdW Attraction     -26.62189
     Net vdW             14.75736
 Electrostatic          -28.47004
 
     RMS gradient =  5.89E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O11 #4        18   32     0      1.446    1.450   -0.004     0.014    10.748
 S1 #1      O12 #5        18    6     0      1.616    1.630   -0.014     0.082     5.326
 S1 #1      O13 #6        18   32     0      1.444    1.450   -0.006     0.027    10.748
 S1 #1      C11 #15       18    1     0      1.785    1.772    0.013     0.040     3.258
 O51 #2     C5 #14         6    1     0      1.419    1.418    0.001     0.000     5.047
 O51 #2     H51 #27        6   21     0      0.974    0.972    0.002     0.003     7.794
 O1 #3      C1 #10         6    1     0      1.437    1.418    0.019     0.121     5.047
 O1 #3      C5 #14         6    1     0      1.422    1.418    0.004     0.005     5.047
 O12 #5     H120 #28       6   33     0      0.982    0.986   -0.004     0.009     7.143
 O21 #7     C2 #11         6    1     0      1.429    1.418    0.011     0.042     5.047
 O21 #7     H21 #25        6   21     0      0.980    0.972    0.008     0.037     7.794
 O31 #8     C3 #12         6    1     0      1.437    1.418    0.019     0.129     5.047
 O31 #8     H31 #26        6   21     0      0.981    0.972    0.009     0.044     7.794
 N1 #9      C4 #13         8    1     0      1.485    1.451    0.034     0.388     5.084
 N1 #9      H11 #16        8   23     0      1.027    1.019    0.008     0.029     6.490
 N1 #9      H12 #17        8   23     0      1.022    1.019    0.003     0.003     6.490
 C1 #10     C2 #11         1    1     0      1.534    1.508    0.026     0.201     4.258
 C1 #10     C11 #15        1    1     0      1.525    1.508    0.017     0.081     4.258
 C1 #10     H1 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C2 #11     C3 #12         1    1     0      1.531    1.508    0.023     0.155     4.258
 C2 #11     H2 #22         1    5     0      1.097    1.093    0.004     0.007     4.766
 C3 #12     C4 #13         1    1     0      1.537    1.508    0.029     0.248     4.258
 C3 #12     H3 #23         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #13     C5 #14         1    1     0      1.550    1.508    0.042     0.489     4.258
 C4 #13     H4 #21         1    5     0      1.098    1.093    0.005     0.007     4.766
 C5 #14     H5 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #15    H112 #18       1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #15    H111 #19       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.1808


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O11  S1 #1      O12   32   18    6    0     105.149    108.063     -2.914      0.349      1.837
 O11  S1 #1      O13   32   18   32    0     122.314    120.924      1.390      0.066      1.569
 O11  S1 #1      C11   32   18    1    0     110.034    107.066      2.968      0.273      1.446
 O12  S1 #1      O13    6   18   32    0     107.641    108.063     -0.422      0.007      1.837
 O12  S1 #1      C11    6   18    1    0      97.786     95.671      2.115      0.169      1.744
 O13  S1 #1      C11   32   18    1    0     110.853    107.066      3.787      0.443      1.446
 C5   O51 #2     H51    1    6   21    0     104.971    106.503     -1.532      0.041      0.793
 C1   O1 #3      C5     1    6    1    0     114.094    106.926      7.168      1.281      1.197
 S1   O12 #5     H120  18    6   33    0     107.760    115.364     -7.604      1.084      0.812
 C2   O21 #7     H21    1    6   21    0     104.965    106.503     -1.538      0.042      0.793
 C3   O31 #8     H31    1    6   21    0     104.094    106.503     -2.409      0.103      0.793
 C4   N1 #9      H11    1    8   23    0     106.911    109.062     -2.151      0.079      0.763
 C4   N1 #9      H12    1    8   23    0     108.686    109.062     -0.376      0.002      0.763
 H11  N1 #9      H12   23    8   23    0     104.044    105.998     -1.954      0.050      0.595
 O1   C1 #10     C2     6    1    1    0     109.665    108.133      1.532      0.050      0.992
 O1   C1 #10     C11    6    1    1    0     108.386    108.133      0.253      0.001      0.992
 O1   C1 #10     H1     6    1    5    0     109.516    108.577      0.939      0.015      0.781
 C2   C1 #10     C11    1    1    1    0     110.711    109.608      1.103      0.023      0.851
 C2   C1 #10     H1     1    1    5    0     109.360    110.549     -1.189      0.020      0.636
 C11  C1 #10     H1     1    1    5    0     109.182    110.549     -1.367      0.026      0.636
 O21  C2 #11     C1     6    1    1    0     111.012    108.133      2.879      0.177      0.992
 O21  C2 #11     C3     6    1    1    0     109.392    108.133      1.259      0.034      0.992
 O21  C2 #11     H2     6    1    5    0     107.114    108.577     -1.463      0.037      0.781
 C1   C2 #11     C3     1    1    1    0     109.464    109.608     -0.144      0.000      0.851
 C1   C2 #11     H2     1    1    5    0     110.497    110.549     -0.052      0.000      0.636
 C3   C2 #11     H2     1    1    5    0     109.317    110.549     -1.232      0.021      0.636
 O31  C3 #12     C2     6    1    1    0     108.932    108.133      0.799      0.014      0.992
 O31  C3 #12     C4     6    1    1    0     110.030    108.133      1.897      0.077      0.992
 O31  C3 #12     H3     6    1    5    0     106.211    108.577     -2.366      0.097      0.781
 C2   C3 #12     C4     1    1    1    0     110.501    109.608      0.893      0.015      0.851
 C2   C3 #12     H3     1    1    5    0     109.706    110.549     -0.843      0.010      0.636
 C4   C3 #12     H3     1    1    5    0     111.346    110.549      0.797      0.009      0.636
 N1   C4 #13     C3     8    1    1    0     108.587    108.290      0.297      0.002      0.777
 N1   C4 #13     C5     8    1    1    0     114.496    108.290      6.206      0.628      0.777
 N1   C4 #13     H4     8    1    5    0     107.297    110.297     -3.000      0.132      0.653
 C3   C4 #13     C5     1    1    1    0     109.318    109.608     -0.290      0.002      0.851
 C3   C4 #13     H4     1    1    5    0     108.037    110.549     -2.512      0.090      0.636
 C5   C4 #13     H4     1    1    5    0     108.912    110.549     -1.637      0.038      0.636
 O51  C5 #14     O1     6    1    6    0     109.951    111.368     -1.417      0.051      1.156
 O51  C5 #14     C4     6    1    1    0     110.344    108.133      2.211      0.105      0.992
 O51  C5 #14     H5     6    1    5    0     107.860    108.577     -0.717      0.009      0.781
 O1   C5 #14     C4     6    1    1    0     111.525    108.133      3.392      0.244      0.992
 O1   C5 #14     H5     6    1    5    0     107.981    108.577     -0.596      0.006      0.781
 C4   C5 #14     H5     1    1    5    0     109.073    110.549     -1.476      0.031      0.636
 S1   C11 #15    C1    18    1    1    0     110.064    109.315      0.749      0.013      1.093
 S1   C11 #15    H112  18    1    5    0     105.711    106.855     -1.144      0.019      0.663
 S1   C11 #15    H111  18    1    5    0     107.122    106.855      0.267      0.001      0.663
 C1   C11 #15    H112   1    1    5    0     112.043    110.549      1.494      0.031      0.636
 C1   C11 #15    H111   1    1    5    0     111.736    110.549      1.187      0.019      0.636
 H112 C11 #15    H111   5    1    5    0     109.876    108.836      1.040      0.012      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.0466


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O11  S1 #1      O12   32   18    6    0     105.149     -2.914     -0.004      0.012      0.369
 O12  S1 #1      O11    6   18   32    0     105.149     -2.914     -0.014      0.013      0.123
 O11  S1 #1      O13   32   18   32    0     122.314      1.390     -0.004     -0.006      0.404
 O13  S1 #1      O11   32   18   32    0     122.314      1.390     -0.006     -0.008      0.404
 O11  S1 #1      C11   32   18    1    0     110.034      2.968     -0.004     -0.012      0.390
 C11  S1 #1      O11    1   18   32    0     110.034      2.968      0.013     -0.009     -0.091
 O12  S1 #1      O13    6   18   32    0     107.641     -0.422     -0.014      0.002      0.123
 O13  S1 #1      O12   32   18    6    0     107.641     -0.422     -0.006      0.002      0.369
 O12  S1 #1      C11    6   18    1    0      97.786      2.115     -0.014     -0.016      0.213
 C11  S1 #1      O12    1   18    6    0      97.786      2.115      0.013      0.000      0.003
 O13  S1 #1      C11   32   18    1    0     110.853      3.787     -0.006     -0.022      0.390
 C11  S1 #1      O13    1   18   32    0     110.853      3.787      0.013     -0.011     -0.091
 C5   O51 #2     H51    1    6   21    0     104.971     -1.532      0.001     -0.001      0.256
 H51  O51 #2     C5    21    6    1    0     104.971     -1.532      0.002     -0.001      0.143
 C1   O1 #3      C5     1    6    1    0     114.094      7.168      0.019      0.103      0.309
 C5   O1 #3      C1     1    6    1    0     114.094      7.168      0.004      0.021      0.309
 S1   O12 #5     H120  18    6   33    0     107.760     -7.604     -0.014      0.085      0.309
 H120 O12 #5     S1    33    6   18    0     107.760     -7.604     -0.004      0.010      0.120
 C2   O21 #7     H21    1    6   21    0     104.965     -1.538      0.011     -0.011      0.256
 H21  O21 #7     C2    21    6    1    0     104.965     -1.538      0.008     -0.005      0.143
 C3   O31 #8     H31    1    6   21    0     104.094     -2.409      0.019     -0.030      0.256
 H31  O31 #8     C3    21    6    1    0     104.094     -2.409      0.009     -0.008      0.143
 C4   N1 #9      H11    1    8   23    0     106.911     -2.151      0.034     -0.056      0.309
 H11  N1 #9      C4    23    8    1    0     106.911     -2.151      0.008     -0.006      0.135
 C4   N1 #9      H12    1    8   23    0     108.686     -0.376      0.034     -0.010      0.309
 H12  N1 #9      C4    23    8    1    0     108.686     -0.376      0.003      0.000      0.135
 H11  N1 #9      H12   23    8   23    0     104.044     -1.954      0.008     -0.007      0.190
 H12  N1 #9      H11   23    8   23    0     104.044     -1.954      0.003     -0.002      0.190
 O1   C1 #10     C2     6    1    1    0     109.665      1.532      0.019      0.030      0.417
 C2   C1 #10     O1     1    1    6    0     109.665      1.532      0.026      0.017      0.173
 O1   C1 #10     C11    6    1    1    0     108.386      0.253      0.019      0.005      0.417
 C11  C1 #10     O1     1    1    6    0     108.386      0.253      0.017      0.002      0.173
 O1   C1 #10     H1     6    1    5    0     109.516      0.939      0.019      0.019      0.436
 H1   C1 #10     O1     5    1    6    0     109.516      0.939      0.005      0.000      0.013
 C2   C1 #10     C11    1    1    1    0     110.711      1.103      0.026      0.015      0.206
 C11  C1 #10     C2     1    1    1    0     110.711      1.103      0.017      0.009      0.206
 C2   C1 #10     H1     1    1    5    0     109.360     -1.189      0.026     -0.018      0.227
 H1   C1 #10     C2     5    1    1    0     109.360     -1.189      0.005     -0.001      0.070
 C11  C1 #10     H1     1    1    5    0     109.182     -1.367      0.017     -0.013      0.227
 H1   C1 #10     C11    5    1    1    0     109.182     -1.367      0.005     -0.001      0.070
 O21  C2 #11     C1     6    1    1    0     111.012      2.879      0.011      0.033      0.417
 C1   C2 #11     O21    1    1    6    0     111.012      2.879      0.026      0.033      0.173
 O21  C2 #11     C3     6    1    1    0     109.392      1.259      0.011      0.014      0.417
 C3   C2 #11     O21    1    1    6    0     109.392      1.259      0.023      0.013      0.173
 O21  C2 #11     H2     6    1    5    0     107.114     -1.463      0.011     -0.017      0.436
 H2   C2 #11     O21    5    1    6    0     107.114     -1.463      0.004      0.000      0.013
 C1   C2 #11     C3     1    1    1    0     109.464     -0.144      0.026     -0.002      0.206
 C3   C2 #11     C1     1    1    1    0     109.464     -0.144      0.023     -0.002      0.206
 C1   C2 #11     H2     1    1    5    0     110.497     -0.052      0.026     -0.001      0.227
 H2   C2 #11     C1     5    1    1    0     110.497     -0.052      0.004      0.000      0.070
 C3   C2 #11     H2     1    1    5    0     109.317     -1.232      0.023     -0.016      0.227
 H2   C2 #11     C3     5    1    1    0     109.317     -1.232      0.004     -0.001      0.070
 O31  C3 #12     C2     6    1    1    0     108.932      0.799      0.019      0.016      0.417
 C2   C3 #12     O31    1    1    6    0     108.932      0.799      0.023      0.008      0.173
 O31  C3 #12     C4     6    1    1    0     110.030      1.897      0.019      0.038      0.417
 C4   C3 #12     O31    1    1    6    0     110.030      1.897      0.029      0.024      0.173
 O31  C3 #12     H3     6    1    5    0     106.211     -2.366      0.019     -0.050      0.436
 H3   C3 #12     O31    5    1    6    0     106.211     -2.366      0.005      0.000      0.013
 C2   C3 #12     C4     1    1    1    0     110.501      0.893      0.023      0.011      0.206
 C4   C3 #12     C2     1    1    1    0     110.501      0.893      0.029      0.014      0.206
 C2   C3 #12     H3     1    1    5    0     109.706     -0.843      0.023     -0.011      0.227
 H3   C3 #12     C2     5    1    1    0     109.706     -0.843      0.005     -0.001      0.070
 C4   C3 #12     H3     1    1    5    0     111.346      0.797      0.029      0.013      0.227
 H3   C3 #12     C4     5    1    1    0     111.346      0.797      0.005      0.001      0.070
 N1   C4 #13     C3     8    1    1    0     108.587      0.297      0.034      0.007      0.282
 C3   C4 #13     N1     1    1    8    0     108.587      0.297      0.029      0.003      0.136
 N1   C4 #13     C5     8    1    1    0     114.496      6.206      0.034      0.148      0.282
 C5   C4 #13     N1     1    1    8    0     114.496      6.206      0.042      0.088      0.136
 N1   C4 #13     H4     8    1    5    0     107.297     -3.000      0.034     -0.091      0.358
 H4   C4 #13     N1     5    1    8    0     107.297     -3.000      0.005     -0.001      0.027
 C3   C4 #13     C5     1    1    1    0     109.318     -0.290      0.029     -0.004      0.206
 C5   C4 #13     C3     1    1    1    0     109.318     -0.290      0.042     -0.006      0.206
 C3   C4 #13     H4     1    1    5    0     108.037     -2.512      0.029     -0.042      0.227
 H4   C4 #13     C3     5    1    1    0     108.037     -2.512      0.005     -0.002      0.070
 C5   C4 #13     H4     1    1    5    0     108.912     -1.637      0.042     -0.039      0.227
 H4   C4 #13     C5     5    1    1    0     108.912     -1.637      0.005     -0.001      0.070
 O51  C5 #14     O1     6    1    6    0     109.951     -1.417      0.001     -0.001      0.320
 O1   C5 #14     O51    6    1    6    0     109.951     -1.417      0.004     -0.004      0.320
 O51  C5 #14     C4     6    1    1    0     110.344      2.211      0.001      0.002      0.417
 C4   C5 #14     O51    1    1    6    0     110.344      2.211      0.042      0.040      0.173
 O51  C5 #14     H5     6    1    5    0     107.860     -0.717      0.001     -0.001      0.436
 H5   C5 #14     O51    5    1    6    0     107.860     -0.717      0.003      0.000      0.013
 O1   C5 #14     C4     6    1    1    0     111.525      3.392      0.004      0.013      0.417
 C4   C5 #14     O1     1    1    6    0     111.525      3.392      0.042      0.061      0.173
 O1   C5 #14     H5     6    1    5    0     107.981     -0.596      0.004     -0.002      0.436
 H5   C5 #14     O1     5    1    6    0     107.981     -0.596      0.003      0.000      0.013
 C4   C5 #14     H5     1    1    5    0     109.073     -1.476      0.042     -0.035      0.227
 H5   C5 #14     C4     5    1    1    0     109.073     -1.476      0.003     -0.001      0.070
 S1   C11 #15    C1    18    1    1    0     110.064      0.749      0.013      0.012      0.500
 C1   C11 #15    S1     1    1   18    0     110.064      0.749      0.017      0.009      0.300
 S1   C11 #15    H112  18    1    5    0     105.711     -1.144      0.013     -0.008      0.218
 H112 C11 #15    S1     5    1   18    0     105.711     -1.144      0.001      0.000      0.121
 S1   C11 #15    H111  18    1    5    0     107.122      0.267      0.013      0.002      0.218
 H111 C11 #15    S1     5    1   18    0     107.122      0.267      0.002      0.000      0.121
 C1   C11 #15    H112   1    1    5    0     112.043      1.494      0.017      0.014      0.227
 H112 C11 #15    C1     5    1    1    0     112.043      1.494      0.001      0.000      0.070
 C1   C11 #15    H111   1    1    5    0     111.736      1.187      0.017      0.011      0.227
 H111 C11 #15    C1     5    1    1    0     111.736      1.187      0.002      0.000      0.070
 H112 C11 #15    H111   5    1    5    0     109.876      1.040      0.001      0.000      0.115
 H111 C11 #15    H112   5    1    5    0     109.876      1.040      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3808


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   H11  H12 #17        1  8 23 23       -61.623       0.000      0.000
 C4   N1   H12  H11 #16        1  8 23 23        62.702       0.000      0.000
 H11  N1   H12  C4 #13        23  8 23  1       -60.196       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C11 #15    C1 #10     O1       18   1   1   6     0      80.604     0.079   0.000   0.000   0.300
 S1   C11 #15    C1 #10     C2       18   1   1   1     0    -159.079     0.081   0.000   0.000   0.300
 S1   C11 #15    C1 #10     H1       18   1   1   5     0     -38.629     0.085   0.000   0.000   0.300
 O51  C5 #14     O1 #3      C1        6   1   6   1     0      63.812    -0.400   0.229  -0.710   0.722
 O51  C5 #14     C4 #13     N1        6   1   1   8     0      53.090     0.010   0.000   0.000   0.300
 O51  C5 #14     C4 #13     C3        6   1   1   1     0     -68.976     1.089  -0.688   1.757   0.477
 O51  C5 #14     C4 #13     H4        6   1   1   5     0     173.189     0.022  -0.654   1.072   0.279
 O1   C1 #10     C2 #11     O21       6   1   1   6     0    -178.763     0.002   0.408   1.397   0.961
 O1   C1 #10     C2 #11     C3        6   1   1   1     0     -57.899     0.735  -0.688   1.757   0.477
 O1   C1 #10     C2 #11     H2        6   1   1   5     0      62.543     0.368  -0.654   1.072   0.279
 O1   C1 #10     C11 #15    H112      6   1   1   5     0    -162.080     0.143  -0.654   1.072   0.279
 O1   C1 #10     C11 #15    H111      6   1   1   5     0     -38.280    -0.091  -0.654   1.072   0.279
 O1   C5 #14     O51 #2     H51       6   1   6  21     0      67.498    -1.886   1.488  -3.401  -0.320
 O1   C5 #14     C4 #13     N1        6   1   1   8     0     175.600     0.004   0.000   0.000   0.300
 O1   C5 #14     C4 #13     C3        6   1   1   1     0      53.534     0.601  -0.688   1.757   0.477
 O1   C5 #14     C4 #13     H4        6   1   1   5     0     -64.301     0.405  -0.654   1.072   0.279
 O11  S1 #1      O12 #5     H120     32  18   6  33     0      -8.338     1.798   1.616   0.425   0.191
 O11  S1 #1      C11 #15    C1       32  18   1   1     0      67.864     0.004   0.000   0.000   0.100
 O11  S1 #1      C11 #15    H112     32  18   1   5     0     -53.321     0.388   0.000   0.585   0.388
 O11  S1 #1      C11 #15    H111     32  18   1   5     0    -170.464     0.040   0.000   0.585   0.388
 O12  S1 #1      C11 #15    C1        6  18   1   1     0     177.171     0.001   0.000   0.000   0.100
 O12  S1 #1      C11 #15    H112      6  18   1   5     0      55.986     0.001   0.000   0.000   0.099
 O12  S1 #1      C11 #15    H111      6  18   1   5     0     -61.157     0.000   0.000   0.000   0.099
 O13  S1 #1      O12 #5     H120     32  18   6  33     0     123.516     0.847   1.616   0.425   0.191
 O13  S1 #1      C11 #15    C1       32  18   1   1     0     -70.533     0.007   0.000   0.000   0.100
 O13  S1 #1      C11 #15    H112     32  18   1   5     0     168.282     0.060   0.000   0.585   0.388
 O13  S1 #1      C11 #15    H111     32  18   1   5     0      51.139     0.375   0.000   0.585   0.388
 O21  C2 #11     C1 #10     C11       6   1   1   1     0      61.685     0.855  -0.688   1.757   0.477
 O21  C2 #11     C1 #10     H1        6   1   1   5     0     -58.658     0.285  -0.654   1.072   0.279
 O21  C2 #11     C3 #12     O31       6   1   1   6     0     -61.345     1.379   0.408   1.397   0.961
 O21  C2 #11     C3 #12     C4        6   1   1   1     0     177.669     0.004  -0.688   1.757   0.477
 O21  C2 #11     C3 #12     H3        6   1   1   5     0      54.527     0.200  -0.654   1.072   0.279
 O31  C3 #12     C2 #11     C1        6   1   1   1     0     176.813     0.008  -0.688   1.757   0.477
 O31  C3 #12     C2 #11     H2        6   1   1   5     0      55.654     0.223  -0.654   1.072   0.279
 O31  C3 #12     C4 #13     N1        6   1   1   8     0      61.123     0.000   0.000   0.000   0.300
 O31  C3 #12     C4 #13     C5        6   1   1   1     0    -173.326     0.036  -0.688   1.757   0.477
 O31  C3 #12     C4 #13     H4        6   1   1   5     0     -54.943     0.208  -0.654   1.072   0.279
 N1   C4 #13     C3 #12     C2        8   1   1   1     0    -178.546     0.001  -1.420  -0.092   1.101
 N1   C4 #13     C3 #12     H3        8   1   1   5     0     -56.362    -1.431  -0.744  -1.235   0.337
 N1   C4 #13     C5 #14     H5        8   1   1   5     0     -65.224    -1.540  -0.744  -1.235   0.337
 C1   O1 #3      C5 #14     C4        1   6   1   1     0     -58.924     0.038  -0.681   0.755   0.755
 C1   O1 #3      C5 #14     H5        1   6   1   5     0    -178.746     0.001   0.571   0.319   0.570
 C1   C2 #11     O21 #7     H21       1   1   6  21     0     164.964     0.053   0.000   0.270   0.237
 C1   C2 #11     C3 #12     C4        1   1   1   1     0      55.827     0.551   0.103   0.681   0.332
 C1   C2 #11     C3 #12     H3        1   1   1   5     0     -67.315    -0.084   0.639  -0.630   0.264
 C2   C1 #10     O1 #3      C5        1   1   6   1     0      60.780     0.069  -0.681   0.755   0.755
 C2   C1 #10     C11 #15    H112      1   1   1   5     0     -41.762     0.334   0.639  -0.630   0.264
 C2   C1 #10     C11 #15    H111      1   1   1   5     0      82.037    -0.176   0.639  -0.630   0.264
 C2   C3 #12     O31 #8     H31       1   1   6  21     0    -163.997     0.060   0.000   0.270   0.237
 C2   C3 #12     C4 #13     C5        1   1   1   1     0     -52.995     0.528   0.103   0.681   0.332
 C2   C3 #12     C4 #13     H4        1   1   1   5     0      65.388    -0.063   0.639  -0.630   0.264
 C3   C2 #11     O21 #7     H21       1   1   6  21     0      44.058     0.170   0.000   0.270   0.237
 C3   C2 #11     C1 #10     C11       1   1   1   1     0    -177.452     0.003   0.103   0.681   0.332
 C3   C2 #11     C1 #10     H1        1   1   1   5     0      62.206    -0.024   0.639  -0.630   0.264
 C3   C4 #13     N1 #9      H11       1   1   8  23     0      71.058     0.028  -0.428   0.323   0.280
 C3   C4 #13     N1 #9      H12       1   1   8  23     0    -177.191     0.002  -0.428   0.323   0.280
 C3   C4 #13     C5 #14     H5        1   1   1   5     0     172.710     0.002   0.639  -0.630   0.264
 C4   C3 #12     O31 #8     H31       1   1   6  21     0     -42.722     0.170   0.000   0.270   0.237
 C4   C3 #12     C2 #11     H2        1   1   1   5     0     -65.333    -0.062   0.639  -0.630   0.264
 C4   C5 #14     O51 #2     H51       1   1   6  21     0    -169.073     0.029   0.000   0.270   0.237
 C5   O1 #3      C1 #10     C11       1   6   1   1     0    -178.252     0.002  -0.681   0.755   0.755
 C5   O1 #3      C1 #10     H1        1   6   1   5     0     -59.230     0.667   0.571   0.319   0.570
 C5   C4 #13     N1 #9      H11       1   1   8  23     0     -51.406    -0.136  -0.428   0.323   0.280
 C5   C4 #13     N1 #9      H12       1   1   8  23     0      60.345    -0.076  -0.428   0.323   0.280
 C5   C4 #13     C3 #12     H3        1   1   1   5     0      69.189    -0.102   0.639  -0.630   0.264
 C11  S1 #1      O12 #5     H120      1  18   6  33     0    -121.619    -0.732  -0.520  -0.471  -0.267
 C11  C1 #10     C2 #11     H2        1   1   1   5     0     -57.009     0.052   0.639  -0.630   0.264
 H11  N1 #9      C4 #13     H4       23   8   1   5     0    -172.399     0.006  -0.152  -0.440   0.357
 H12  N1 #9      C4 #13     H4       23   8   1   5     0     -60.648    -0.447  -0.152  -0.440   0.357
 H112 C11 #15    C1 #10     H1        5   1   1   5     0      78.687    -1.093   0.284  -1.386   0.314
 H111 C11 #15    C1 #10     H1        5   1   1   5     0    -157.514    -0.095   0.284  -1.386   0.314
 H1   C1 #10     C2 #11     H2        5   1   1   5     0    -177.352    -0.001   0.284  -1.386   0.314
 H4   C4 #13     C3 #12     H3        5   1   1   5     0    -172.428    -0.011   0.284  -1.386   0.314
 H4   C4 #13     C5 #14     H5        5   1   1   5     0      54.875    -0.698   0.284  -1.386   0.314
 H2   C2 #11     O21 #7     H21       5   1   6  21     0     -74.322     0.169   0.596  -0.276   0.346
 H2   C2 #11     C3 #12     H3        5   1   1   5     0     171.525    -0.013   0.284  -1.386   0.314
 H3   C3 #12     O31 #8     H31       5   1   6  21     0      77.906     0.167   0.596  -0.276   0.346
 H5   C5 #14     O51 #2     H51       5   1   6  21     0     -50.019     0.351   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     4.6323


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -13.000    14.757    41.379   -26.622   -28.470     0.713

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O51 #2     S1 #1       4.582   -0.067    0.012   -0.079  -67.206  3.807  0.133 
 O1 #3      S1 #1       3.261    0.162    0.892   -0.730  -58.071  3.807  0.133 
 O11 #4     O1 #3       4.045   -0.053    0.016   -0.070   29.518  3.590  0.076 
 O13 #6     O1 #3       3.142    0.033    0.395   -0.362   37.864  3.590  0.076 
 O21 #7     S1 #1       4.382   -0.084    0.021   -0.106  -70.233  3.807  0.133 
 O21 #7     O1 #3       3.690   -0.072    0.048   -0.120   25.356  3.558  0.076 
 O31 #8     O21 #7      2.831    0.496    1.168   -0.672   39.966  3.558  0.076 
 N1 #9      O51 #2      2.916    0.865    1.665   -0.800   56.525  3.827  0.069 
 N1 #9      O1 #3       3.789   -0.069    0.078   -0.147   35.966  3.827  0.069 
 N1 #9      O31 #8      2.869    1.077    1.965   -0.888   57.435  3.827  0.069 
 C1 #10     O51 #2      2.858    0.920    1.738   -0.818  -16.308  3.771  0.068 
 C1 #10     O11 #4      3.208    0.127    0.539   -0.412  -13.914  3.795  0.069 
 C1 #10     O12 #5      3.947   -0.063    0.038   -0.101  -11.929  3.771  0.068 
 C1 #10     O13 #6      3.248    0.086    0.466   -0.380  -13.744  3.795  0.069 
 C1 #10     O31 #8      3.763   -0.068    0.070   -0.138  -12.436  3.771  0.068 
 C1 #10     N1 #9       4.266   -0.060    0.029   -0.089  -21.327  3.984  0.070 
 C2 #11     S1 #1       4.068   -0.131    0.098   -0.229   23.344  3.968  0.135 
 C2 #11     O51 #2      3.532   -0.053    0.155   -0.208  -17.649  3.771  0.068 
 C2 #11     N1 #9       3.815   -0.064    0.121   -0.185  -17.860  3.984  0.070 
 C3 #12     O51 #2      3.000    0.444    1.043   -0.599  -15.548  3.771  0.068 
 C3 #12     O1 #3       2.869    0.874    1.673   -0.799  -13.380  3.771  0.068 
 C4 #13     O21 #7      3.774   -0.068    0.067   -0.135  -11.959  3.771  0.068 
 C4 #13     C1 #10      2.913    1.260    2.213   -0.954    6.354  3.938  0.068 
 C5 #14     S1 #1       4.490   -0.093    0.027   -0.120   56.468  3.968  0.135 
 C5 #14     O13 #6      4.276   -0.048    0.015   -0.063  -27.941  3.795  0.069 
 C5 #14     O21 #7      4.198   -0.050    0.017   -0.067  -29.765  3.771  0.068 
 C5 #14     O31 #8      3.788   -0.068    0.064   -0.132  -24.712  3.771  0.068 
 C5 #14     C2 #11      2.891    1.384    2.385   -1.001   13.278  3.938  0.068 
 C11 #15    O51 #2      4.210   -0.050    0.016   -0.066   -5.576  3.771  0.068 
 C11 #15    O21 #7      2.949    0.585    1.254   -0.669   -5.941  3.771  0.068 
 C11 #15    C3 #12      3.861   -0.067    0.087   -0.154    1.876  3.938  0.068 
 C11 #15    C4 #13      4.308   -0.054    0.021   -0.075    2.164  3.938  0.068 
 C11 #15    C5 #14      3.711   -0.056    0.143   -0.200    3.901  3.938  0.068 
 H11 #16    O51 #2      2.490   -0.019    0.017   -0.036  -32.008  2.469  0.019 
 H11 #16    C3 #12      2.707    0.106    0.334   -0.228    9.106  3.276  0.033 
 H11 #16    C5 #14      2.667    0.143    0.395   -0.252   18.483  3.276  0.033 
 H12 #17    C3 #12      3.343   -0.032    0.025   -0.058    7.399  3.276  0.033 
 H12 #17    C5 #14      2.757    0.068    0.272   -0.203   17.889  3.276  0.033 
 H112 #18   O1 #3       3.350   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H112 #18   O11 #4      2.808    0.090    0.314   -0.225    0.000  3.368  0.034 
 H112 #18   O12 #5      2.660    0.209    0.509   -0.300    0.000  3.325  0.035 
 H112 #18   O13 #6      3.529   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H112 #18   O21 #7      2.536    0.438    0.846   -0.408    0.000  3.325  0.035 
 H112 #18   C2 #11      2.656    0.536    0.937   -0.401    0.000  3.599  0.028 
 H111 #19   O1 #3       2.529    0.455    0.871   -0.416    0.000  3.325  0.035 
 H111 #19   O11 #4      3.538   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H111 #19   O12 #5      2.730    0.129    0.383   -0.254    0.000  3.325  0.035 
 H111 #19   O13 #6      2.831    0.073    0.286   -0.213    0.000  3.368  0.034 
 H111 #19   O21 #7      3.605   -0.029    0.012   -0.042    0.000  3.325  0.035 
 H111 #19   C2 #11      2.967    0.094    0.291   -0.197    0.000  3.599  0.028 
 H1 #20     S1 #1       2.722    0.888    1.603   -0.716    0.000  3.643  0.054 
 H1 #20     O51 #2      2.525    0.464    0.883   -0.419    0.000  3.325  0.035 
 H1 #20     O11 #4      2.726    0.166    0.439   -0.272    0.000  3.368  0.034 
 H1 #20     O13 #6      3.319   -0.034    0.041   -0.076    0.000  3.368  0.034 
 H1 #20     O21 #7      2.688    0.174    0.455   -0.281    0.000  3.325  0.035 
 H1 #20     C3 #12      2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H1 #20     C4 #13      3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H1 #20     C5 #14      2.658    0.533    0.933   -0.399    0.000  3.599  0.028 
 H1 #20     H112 #18    2.639    0.001    0.094   -0.093    0.000  2.970  0.022 
 H1 #20     H111 #19    3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H4 #21     O51 #2      3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H4 #21     O1 #3       2.743    0.116    0.362   -0.246    0.000  3.325  0.035 
 H4 #21     O31 #8      2.628    0.256    0.581   -0.325    0.000  3.325  0.035 
 H4 #21     C1 #10      3.326   -0.018    0.075   -0.094    0.000  3.599  0.028 
 H4 #21     C2 #11      2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H4 #21     H11 #16     2.925   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H4 #21     H12 #17     2.369    0.035    0.158   -0.123    0.000  2.792  0.021 
 H2 #22     O1 #3       2.715    0.143    0.406   -0.263    0.000  3.325  0.035 
 H2 #22     O31 #8      2.627    0.257    0.583   -0.325    0.000  3.325  0.035 
 H2 #22     C4 #13      2.796    0.267    0.555   -0.288    0.000  3.599  0.028 
 H2 #22     C5 #14      3.297   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H2 #22     C11 #15     2.745    0.348    0.673   -0.325    0.000  3.599  0.028 
 H2 #22     H112 #18    2.874   -0.021    0.033   -0.053    0.000  2.970  0.022 
 H2 #22     H111 #19    2.792   -0.018    0.047   -0.065    0.000  2.970  0.022 
 H2 #22     H1 #20      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H2 #22     H4 #21      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H3 #23     O51 #2      2.779    0.086    0.313   -0.226    0.000  3.325  0.035 
 H3 #23     O1 #3       3.323   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H3 #23     O21 #7      2.629    0.255    0.579   -0.324    0.000  3.325  0.035 
 H3 #23     N1 #9       2.691    0.570    0.981   -0.411    0.000  3.667  0.028 
 H3 #23     C1 #10      2.798    0.264    0.552   -0.287    0.000  3.599  0.028 
 H3 #23     C5 #14      2.850    0.198    0.453   -0.255    0.000  3.599  0.028 
 H3 #23     H11 #16     2.522   -0.007    0.075   -0.082    0.000  2.792  0.021 
 H3 #23     H1 #20      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H3 #23     H4 #21      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H3 #23     H2 #22      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #24     N1 #9       2.845    0.270    0.557   -0.288    0.000  3.667  0.028 
 H5 #24     C1 #10      3.323   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H5 #24     C2 #11      3.858   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H5 #24     C3 #12      3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H5 #24     H12 #17     2.636   -0.018    0.044   -0.061    0.000  2.792  0.021 
 H5 #24     H4 #21      2.457    0.067    0.215   -0.148    0.000  2.970  0.022 
 H21 #25    O31 #8      2.301   -0.014    0.046   -0.060  -38.415  2.469  0.019 
 H21 #25    C1 #10      3.248   -0.033    0.037   -0.070    8.458  3.276  0.033 
 H21 #25    C3 #12      2.411    0.654    1.134   -0.480   11.333  3.276  0.033 
 H21 #25    H2 #22      2.341    0.048    0.181   -0.133    0.000  2.792  0.021 
 H21 #25    H3 #23      2.651   -0.019    0.041   -0.059    0.000  2.792  0.021 
 H31 #26    N1 #9       2.313    0.010    0.093   -0.083  -55.658  2.657  0.017 
 H31 #26    C2 #11      3.221   -0.033    0.041   -0.074    8.529  3.276  0.033 
 H31 #26    C4 #13      2.413    0.647    1.125   -0.478   10.920  3.276  0.033 
 H31 #26    H4 #21      2.635   -0.018    0.044   -0.062    0.000  2.792  0.021 
 H31 #26    H3 #23      2.351    0.043    0.172   -0.129    0.000  2.792  0.021 
 H51 #27    O1 #3       2.521   -0.018    0.014   -0.033  -21.697  2.469  0.019 
 H51 #27    C1 #10      3.232   -0.033    0.039   -0.072   11.332  3.276  0.033 
 H51 #27    C4 #13      3.250   -0.033    0.037   -0.070    8.150  3.276  0.033 
 H51 #27    H1 #20      2.873   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H51 #27    H5 #24      2.177    0.190    0.402   -0.212    0.000  2.792  0.021 
 H120 #28   O11 #4      2.345   -0.015    0.041   -0.056  -33.802  2.494  0.019 
 H120 #28   C11 #15     3.223   -0.033    0.041   -0.074    4.002  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DULTIN

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           5
 SUBRING  1 has  2 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    C1 #2        20    C2 #3         1    C3 #4         1
 N1 #5         8    C5 #6         1    C6 #7         1    C7 #8        20
 C8 #9        20    C9 #10        1    O1 #11        6    O2 #12        6
 H2 #13        5    H3 #14        5    H31 #15       5    H5 #16        5
 H51 #17       5    H6 #18        5    H61 #19       5    H7 #20        5
 H8 #21        5    H9 #22        5    H91 #23       5    H21 #24      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     C1 #2       CR4R   C2 #3       CR     C3 #4       CR  
 N1 #5       NR     C5 #6       CR     C6 #7       CR     C7 #8       CR4R
 C8 #9       CR4R   C9 #10      CR     O1 #11      OR     O2 #12      OR  
 H2 #13      HC     H3 #14      HC     H31 #15     HC     H5 #16      HC  
 H51 #17     HC     H6 #18      HC     H61 #19     HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H91 #23     HC     H21 #24     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.230    C1 #2      0.258    C2 #3      0.230    C3 #4      0.270
 N1 #5     -0.750    C5 #6      0.270    C6 #7      0.000    C7 #8      0.258
 C8 #9      0.210    C9 #10     0.280    O1 #11    -0.516    O2 #12    -0.680
 H2 #13     0.000    H3 #14     0.000    H31 #15    0.000    H5 #16     0.000
 H51 #17    0.000    H6 #18     0.000    H61 #19    0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H91 #23    0.000    H21 #24    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 N1 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    O1 #11     0.000    O2 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H31 #15    0.000    H5 #16     0.000
 H51 #17    0.000    H6 #18     0.000    H61 #19    0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H91 #23    0.000    H21 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     79.77418
 
 Bond Stretching          2.43356
 Angle Bending            7.73114
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.22084
 Bond Torsion
     Rotatable Bonds      0.62099
     Ring Bonds          10.04323
     Total Torsion       10.66421
 Nonbonded
     vdW Repulsion       39.81168
     vdW Attraction     -26.15692
     Net vdW             13.65476
 Electrostatic           45.06965
 
     RMS gradient =  9.18E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C2 #3         13    1     0      1.958    1.949    0.009     0.014     2.529
 C1 #2      C2 #3         20    1     0      1.520    1.504    0.016     0.080     4.650
 C1 #2      C8 #9         20   20     0      1.530    1.526    0.004     0.003     3.663
 C1 #2      C9 #10        20    1     0      1.524    1.504    0.020     0.127     4.650
 C1 #2      O1 #11        20    6     0      1.477    1.433    0.044     0.704     5.623
 C2 #3      C3 #4          1    1     0      1.524    1.508    0.016     0.072     4.258
 C2 #3      H2 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #4      N1 #5          1    8     0      1.482    1.451    0.031     0.322     5.084
 C3 #4      H3 #14         1    5     0      1.098    1.093    0.005     0.007     4.766
 C3 #4      H31 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 N1 #5      C5 #6          8    1     0      1.469    1.451    0.018     0.116     5.084
 N1 #5      C8 #9          8   20     0      1.490    1.456    0.034     0.405     5.107
 C5 #6      C6 #7          1    1     0      1.525    1.508    0.017     0.087     4.258
 C5 #6      H5 #16         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #6      H51 #17        1    5     0      1.097    1.093    0.004     0.006     4.766
 C6 #7      C7 #8          1   20     0      1.515    1.504    0.011     0.039     4.650
 C6 #7      H6 #18         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #7      H61 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      C8 #9         20   20     0      1.530    1.526    0.004     0.004     3.663
 C7 #8      O1 #11        20    6     0      1.464    1.433    0.031     0.360     5.623
 C7 #8      H7 #20        20    5     0      1.094    1.093    0.001     0.000     4.852
 C8 #9      H8 #21        20    5     0      1.092    1.093   -0.001     0.001     4.852
 C9 #10     O2 #12         1    6     0      1.431    1.418    0.013     0.059     5.047
 C9 #10     H9 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #10     H91 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 O2 #12     H21 #24        6   21     0      0.977    0.972    0.005     0.015     7.794

      TOTAL BOND STRAIN ENERGY =     2.4336


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #2      C8     1   20   20    0     104.592    113.313     -8.721      0.888      0.502
 C2   C1 #2      C9     1   20    1    0     117.304    113.131      4.173      0.350      0.943
 C2   C1 #2      O1     1   20    6    0     111.672    110.677      0.995      0.027      1.231
 C8   C1 #2      C9    20   20    1    0     119.794    113.313      6.481      0.441      0.502
 C8   C1 #2      O1    20   20    6    4      90.777     93.413     -2.636      0.222      1.433
 C9   C1 #2      O1     1   20    6    0     109.660    110.677     -1.017      0.028      1.231
 BR1  C2 #3      C1    13    1   20    0     112.421    106.534      5.887      0.790      1.084
 BR1  C2 #3      C3    13    1    1    0     109.435    106.820      2.615      0.159      1.078
 BR1  C2 #3      H2    13    1    5    0     106.074    106.049      0.025      0.000      0.613
 C1   C2 #3      C3    20    1    1    0     103.561    108.659     -5.098      0.602      1.021
 C1   C2 #3      H2    20    1    5    0     112.927    111.000      1.927      0.057      0.706
 C3   C2 #3      H2     1    1    5    0     112.525    110.549      1.976      0.054      0.636
 C2   C3 #4      N1     1    1    8    0     106.214    108.290     -2.076      0.074      0.777
 C2   C3 #4      H3     1    1    5    0     108.413    110.549     -2.136      0.065      0.636
 C2   C3 #4      H31    1    1    5    0     113.495    110.549      2.946      0.119      0.636
 N1   C3 #4      H3     8    1    5    0     111.746    110.297      1.449      0.030      0.653
 N1   C3 #4      H31    8    1    5    0     110.273    110.297     -0.024      0.000      0.653
 H3   C3 #4      H31    5    1    5    0     106.771    108.836     -2.065      0.049      0.516
 C3   N1 #5      C5     1    8    1    0     111.796    107.018      4.778      0.527      1.090
 C3   N1 #5      C8     1    8   20    0     106.833    105.873      0.960      0.025      1.221
 C5   N1 #5      C8     1    8   20    0     103.806    105.873     -2.067      0.116      1.221
 N1   C5 #6      C6     8    1    1    0     106.593    108.290     -1.697      0.050      0.777
 N1   C5 #6      H5     8    1    5    0     113.172    110.297      2.875      0.116      0.653
 N1   C5 #6      H51    8    1    5    0     108.237    110.297     -2.060      0.062      0.653
 C6   C5 #6      H5     1    1    5    0     112.520    110.549      1.971      0.053      0.636
 C6   C5 #6      H51    1    1    5    0     109.400    110.549     -1.149      0.019      0.636
 H5   C5 #6      H51    5    1    5    0     106.825    108.836     -2.011      0.046      0.516
 C5   C6 #7      C7     1    1   20    0     104.007    108.659     -4.652      0.500      1.021
 C5   C6 #7      H6     1    1    5    0     111.434    110.549      0.885      0.011      0.636
 C5   C6 #7      H61    1    1    5    0     110.556    110.549      0.007      0.000      0.636
 C7   C6 #7      H6    20    1    5    0     111.424    111.000      0.424      0.003      0.706
 C7   C6 #7      H61   20    1    5    0     111.477    111.000      0.477      0.004      0.706
 H6   C6 #7      H61    5    1    5    0     107.965    108.836     -0.871      0.009      0.516
 C6   C7 #8      C8     1   20   20    0     106.633    113.313     -6.680      0.514      0.502
 C6   C7 #8      O1     1   20    6    0     112.284    110.677      1.607      0.069      1.231
 C6   C7 #8      H7     1   20    5    0     116.502    114.057      2.445      0.054      0.417
 C8   C7 #8      O1    20   20    6    4      91.244     93.413     -2.169      0.150      1.433
 C8   C7 #8      H7    20   20    5    0     116.310    113.940      2.370      0.068      0.564
 O1   C7 #8      H7     6   20    5    0     111.156    111.352     -0.196      0.001      0.818
 C1   C8 #9      N1    20   20    8    0     107.833    105.606      2.227      0.127      1.185
 C1   C8 #9      C7    20   20   20    4      86.069     90.294     -4.225      0.463      1.149
 C1   C8 #9      H8    20   20    5    0     118.891    113.940      4.951      0.293      0.564
 N1   C8 #9      C7     8   20   20    0     105.839    105.606      0.233      0.001      1.185
 N1   C8 #9      H8     8   20    5    0     116.589    114.011      2.578      0.104      0.728
 C7   C8 #9      H8    20   20    5    0     117.176    113.940      3.236      0.127      0.564
 C1   C9 #10     O2    20    1    6    0     110.354    108.202      2.152      0.129      1.293
 C1   C9 #10     H9    20    1    5    0     111.074    111.000      0.074      0.000      0.706
 C1   C9 #10     H91   20    1    5    0     111.978    111.000      0.978      0.015      0.706
 O2   C9 #10     H9     6    1    5    0     107.364    108.577     -1.213      0.025      0.781
 O2   C9 #10     H91    6    1    5    0     107.323    108.577     -1.254      0.027      0.781
 H9   C9 #10     H91    5    1    5    0     108.563    108.836     -0.273      0.001      0.516
 C1   O1 #11     C7    20    6   20    4      90.496     89.100      1.396      0.057      1.339
 C9   O2 #12     H21    1    6   21    0     105.589    106.503     -0.914      0.015      0.793

     TOTAL ANGLE STRAIN ENERGY =     7.7311


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #2      C8     1   20   20    0     104.592     -8.721      0.016     -0.062      0.179
 C8   C1 #2      C2    20   20    1    0     104.592     -8.721      0.004      0.000      0.004
 C2   C1 #2      C9     1   20    1    0     117.304      4.173      0.016      0.049      0.300
 C9   C1 #2      C2     1   20    1    0     117.304      4.173      0.020      0.063      0.300
 C2   C1 #2      O1     1   20    6    0     111.672      0.995      0.016      0.012      0.300
 O1   C1 #2      C2     6   20    1    0     111.672      0.995      0.044      0.033      0.300
 C8   C1 #2      C9    20   20    1    0     119.794      6.481      0.004      0.000      0.004
 C9   C1 #2      C8     1   20   20    0     119.794      6.481      0.020      0.058      0.179
 C8   C1 #2      O1    20   20    6    4      90.777     -2.636      0.004     -0.010      0.396
 O1   C1 #2      C8     6   20   20    4      90.777     -2.636      0.044     -0.237      0.823
 C9   C1 #2      O1     1   20    6    0     109.660     -1.017      0.020     -0.015      0.300
 O1   C1 #2      C9     6   20    1    0     109.660     -1.017      0.044     -0.033      0.300
 BR1  C2 #3      C1    13    1   20    0     112.421      5.887      0.009      0.066      0.500
 C1   C2 #3      BR1   20    1   13    0     112.421      5.887      0.016      0.070      0.300
 BR1  C2 #3      C3    13    1    1    0     109.435      2.615      0.009      0.030      0.500
 C3   C2 #3      BR1    1    1   13    0     109.435      2.615      0.016      0.031      0.300
 BR1  C2 #3      H2    13    1    5    0     106.074      0.025      0.009      0.000      0.350
 H2   C2 #3      BR1    5    1   13    0     106.074      0.025      0.001      0.000      0.050
 C1   C2 #3      C3    20    1    1    0     103.561     -5.098      0.016     -0.060      0.300
 C3   C2 #3      C1     1    1   20    0     103.561     -5.098      0.016     -0.060      0.300
 C1   C2 #3      H2    20    1    5    0     112.927      1.927      0.016      0.025      0.327
 H2   C2 #3      C1     5    1   20    0     112.927      1.927      0.001      0.000      0.069
 C3   C2 #3      H2     1    1    5    0     112.525      1.976      0.016      0.018      0.227
 H2   C2 #3      C3     5    1    1    0     112.525      1.976      0.001      0.000      0.070
 C2   C3 #4      N1     1    1    8    0     106.214     -2.076      0.016     -0.011      0.136
 N1   C3 #4      C2     8    1    1    0     106.214     -2.076      0.031     -0.045      0.282
 C2   C3 #4      H3     1    1    5    0     108.413     -2.136      0.016     -0.019      0.227
 H3   C3 #4      C2     5    1    1    0     108.413     -2.136      0.005     -0.002      0.070
 C2   C3 #4      H31    1    1    5    0     113.495      2.946      0.016      0.026      0.227
 H31  C3 #4      C2     5    1    1    0     113.495      2.946      0.002      0.001      0.070
 N1   C3 #4      H3     8    1    5    0     111.746      1.449      0.031      0.040      0.358
 H3   C3 #4      N1     5    1    8    0     111.746      1.449      0.005      0.000      0.027
 N1   C3 #4      H31    8    1    5    0     110.273     -0.024      0.031     -0.001      0.358
 H31  C3 #4      N1     5    1    8    0     110.273     -0.024      0.002      0.000      0.027
 H3   C3 #4      H31    5    1    5    0     106.771     -2.065      0.005     -0.003      0.115
 H31  C3 #4      H3     5    1    5    0     106.771     -2.065      0.002     -0.001      0.115
 C3   N1 #5      C5     1    8    1    0     111.796      4.778      0.031      0.115      0.312
 C5   N1 #5      C3     1    8    1    0     111.796      4.778      0.018      0.068      0.312
 C3   N1 #5      C8     1    8   20    0     106.833      0.960      0.031      0.022      0.300
 C8   N1 #5      C3    20    8    1    0     106.833      0.960      0.034      0.025      0.300
 C5   N1 #5      C8     1    8   20    0     103.806     -2.067      0.018     -0.028      0.300
 C8   N1 #5      C5    20    8    1    0     103.806     -2.067      0.034     -0.053      0.300
 N1   C5 #6      C6     8    1    1    0     106.593     -1.697      0.018     -0.022      0.282
 C6   C5 #6      N1     1    1    8    0     106.593     -1.697      0.017     -0.010      0.136
 N1   C5 #6      H5     8    1    5    0     113.172      2.875      0.018      0.047      0.358
 H5   C5 #6      N1     5    1    8    0     113.172      2.875      0.002      0.000      0.027
 N1   C5 #6      H51    8    1    5    0     108.237     -2.060      0.018     -0.034      0.358
 H51  C5 #6      N1     5    1    8    0     108.237     -2.060      0.004     -0.001      0.027
 C6   C5 #6      H5     1    1    5    0     112.520      1.971      0.017      0.019      0.227
 H5   C5 #6      C6     5    1    1    0     112.520      1.971      0.002      0.001      0.070
 C6   C5 #6      H51    1    1    5    0     109.400     -1.149      0.017     -0.011      0.227
 H51  C5 #6      C6     5    1    1    0     109.400     -1.149      0.004     -0.001      0.070
 H5   C5 #6      H51    5    1    5    0     106.825     -2.011      0.002     -0.001      0.115
 H51  C5 #6      H5     5    1    5    0     106.825     -2.011      0.004     -0.003      0.115
 C5   C6 #7      C7     1    1   20    0     104.007     -4.652      0.017     -0.060      0.300
 C7   C6 #7      C5    20    1    1    0     104.007     -4.652      0.011     -0.038      0.300
 C5   C6 #7      H6     1    1    5    0     111.434      0.885      0.017      0.009      0.227
 H6   C6 #7      C5     5    1    1    0     111.434      0.885      0.003      0.000      0.070
 C5   C6 #7      H61    1    1    5    0     110.556      0.007      0.017      0.000      0.227
 H61  C6 #7      C5     5    1    1    0     110.556      0.007      0.002      0.000      0.070
 C7   C6 #7      H6    20    1    5    0     111.424      0.424      0.011      0.004      0.327
 H6   C6 #7      C7     5    1   20    0     111.424      0.424      0.003      0.000      0.069
 C7   C6 #7      H61   20    1    5    0     111.477      0.477      0.011      0.004      0.327
 H61  C6 #7      C7     5    1   20    0     111.477      0.477      0.002      0.000      0.069
 H6   C6 #7      H61    5    1    5    0     107.965     -0.871      0.003     -0.001      0.115
 H61  C6 #7      H6     5    1    5    0     107.965     -0.871      0.002      0.000      0.115
 C6   C7 #8      C8     1   20   20    0     106.633     -6.680      0.011     -0.033      0.179
 C8   C7 #8      C6    20   20    1    0     106.633     -6.680      0.004      0.000      0.004
 C6   C7 #8      O1     1   20    6    0     112.284      1.607      0.011      0.013      0.300
 O1   C7 #8      C6     6   20    1    0     112.284      1.607      0.031      0.037      0.300
 C6   C7 #8      H7     1   20    5    0     116.502      2.445      0.011      0.020      0.290
 H7   C7 #8      C6     5   20    1    0     116.502      2.445      0.001      0.001      0.098
 C8   C7 #8      O1    20   20    6    4      91.244     -2.169      0.004     -0.009      0.396
 O1   C7 #8      C8     6   20   20    4      91.244     -2.169      0.031     -0.138      0.823
 C8   C7 #8      H7    20   20    5    0     116.310      2.370      0.004      0.002      0.079
 H7   C7 #8      C8     5   20   20    0     116.310      2.370      0.001      0.001      0.101
 O1   C7 #8      H7     6   20    5    0     111.156     -0.196      0.031     -0.005      0.312
 H7   C7 #8      O1     5   20    6    0     111.156     -0.196      0.001      0.000      0.051
 C1   C8 #9      N1    20   20    8    0     107.833      2.227      0.004      0.006      0.300
 N1   C8 #9      C1     8   20   20    0     107.833      2.227      0.034      0.058      0.300
 C1   C8 #9      C7    20   20   20    4      86.069     -4.225      0.004     -0.011      0.283
 C7   C8 #9      C1    20   20   20    4      86.069     -4.225      0.004     -0.012      0.283
 C1   C8 #9      H8    20   20    5    0     118.891      4.951      0.004      0.004      0.079
 H8   C8 #9      C1     5   20   20    0     118.891      4.951     -0.001     -0.002      0.101
 N1   C8 #9      C7     8   20   20    0     105.839      0.233      0.034      0.006      0.300
 C7   C8 #9      N1    20   20    8    0     105.839      0.233      0.004      0.001      0.300
 N1   C8 #9      H8     8   20    5    0     116.589      2.578      0.034      0.050      0.226
 H8   C8 #9      N1     5   20    8    0     116.589      2.578     -0.001     -0.001      0.072
 C7   C8 #9      H8    20   20    5    0     117.176      3.236      0.004      0.003      0.079
 H8   C8 #9      C7     5   20   20    0     117.176      3.236     -0.001     -0.001      0.101
 C1   C9 #10     O2    20    1    6    0     110.354      2.152      0.020      0.032      0.300
 O2   C9 #10     C1     6    1   20    0     110.354      2.152      0.013      0.021      0.300
 C1   C9 #10     H9    20    1    5    0     111.074      0.074      0.020      0.001      0.327
 H9   C9 #10     C1     5    1   20    0     111.074      0.074      0.002      0.000      0.069
 C1   C9 #10     H91   20    1    5    0     111.978      0.978      0.020      0.016      0.327
 H91  C9 #10     C1     5    1   20    0     111.978      0.978      0.000      0.000      0.069
 O2   C9 #10     H9     6    1    5    0     107.364     -1.213      0.013     -0.017      0.436
 H9   C9 #10     O2     5    1    6    0     107.364     -1.213      0.002      0.000      0.013
 O2   C9 #10     H91    6    1    5    0     107.323     -1.254      0.013     -0.018      0.436
 H91  C9 #10     O2     5    1    6    0     107.323     -1.254      0.000      0.000      0.013
 H9   C9 #10     H91    5    1    5    0     108.563     -0.273      0.002      0.000      0.115
 H91  C9 #10     H9     5    1    5    0     108.563     -0.273      0.000      0.000      0.115
 C1   O1 #11     C7    20    6   20    4      90.496      1.396      0.044      0.113      0.739
 C7   O1 #11     C1    20    6   20    4      90.496      1.396      0.031      0.080      0.739
 C9   O2 #12     H21    1    6   21    0     105.589     -0.914      0.013     -0.008      0.256
 H21  O2 #12     C9    21    6    1    0     105.589     -0.914      0.005     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2208


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   C5   C8 #9          1  8  1 20       -61.832       0.000      0.000
 C3   N1   C8   C5 #6          1  8 20  1        58.780       0.000      0.000
 C5   N1   C8   C3 #4          1  8 20  1       -57.447       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C2 #3      C1 #2      C8       13   1  20  20     0      88.295     0.159   0.000   0.000   0.350
 BR1  C2 #3      C1 #2      C9       13   1  20   1     0     -47.121     0.038   0.000   0.000   0.350
 BR1  C2 #3      C1 #2      O1       13   1  20   6     0    -174.897     0.006   0.000   0.000   0.350
 BR1  C2 #3      C3 #4      N1       13   1   1   8     0     -86.694     0.124   0.000   0.000   0.300
 BR1  C2 #3      C3 #4      H3       13   1   1   5     0     153.076     0.126   0.000   0.000   0.300
 BR1  C2 #3      C3 #4      H31      13   1   1   5     0      34.630     0.114   0.000   0.000   0.300
 C1   C2 #3      C3 #4      N1       20   1   1   8     5      33.383     0.559   0.200  -0.800   1.500
 C1   C2 #3      C3 #4      H3       20   1   1   5     0     -86.847     0.125   0.000   0.000   0.300
 C1   C2 #3      C3 #4      H31      20   1   1   5     0     154.706     0.113   0.000   0.000   0.300
 C1   C8 #9      N1 #5      C3       20  20   8   1     5       4.618     0.293   0.000   0.000   0.297
 C1   C8 #9      N1 #5      C5       20  20   8   1     0     122.900     0.348   0.000   0.000   0.350
 C1   C8 #9      C7 #8      C6       20  20  20   1     0    -122.578     0.079  -0.063  -0.064   0.140
 C1   C8 #9      C7 #8      O1       20  20  20   6     4      -8.853     0.000   0.000   0.000   0.000
 C1   C8 #9      C7 #8      H7       20  20  20   5     0     105.568     0.244  -0.057   0.000   0.307
 C1   C9 #10     O2 #12     H21      20   1   6  21     0      52.379     0.008   0.000   0.000   0.200
 C1   O1 #11     C7 #8      C6       20   6  20   1     0     117.714     0.399   0.000   0.000   0.400
 C1   O1 #11     C7 #8      C8       20   6  20  20     4       9.153     0.000   0.000   0.000   0.000
 C1   O1 #11     C7 #8      H7       20   6  20   5     0    -109.779    -0.073   0.000   0.000  -0.079
 C2   C1 #2      C8 #9      N1        1  20  20   8     5      16.045     0.197   0.000   0.000   0.236
 C2   C1 #2      C8 #9      C7        1  20  20  20     0     121.429     0.078  -0.063  -0.064   0.140
 C2   C1 #2      C8 #9      H8        1  20  20   5     0    -119.560     0.425   0.067   0.081   0.347
 C2   C1 #2      C9 #10     O2        1  20   1   6     0    -167.110     0.038   0.000   0.000   0.350
 C2   C1 #2      C9 #10     H9        1  20   1   5     0     -48.156     0.033   0.000   0.000   0.350
 C2   C1 #2      C9 #10     H91       1  20   1   5     0      73.405     0.041   0.000   0.000   0.350
 C2   C1 #2      O1 #11     C7        1  20   6  20     0    -115.207     0.394   0.000   0.000   0.400
 C2   C3 #4      N1 #5      C5        1   1   8   1     0    -136.561     0.535  -0.439   0.786   0.272
 C2   C3 #4      N1 #5      C8        1   1   8  20     5     -23.638     0.197   0.000   0.000   0.297
 C3   C2 #3      C1 #2      C8        1   1  20  20     5     -29.725     0.178   0.000   0.000   0.350
 C3   C2 #3      C1 #2      C9        1   1  20   1     0    -165.142     0.050   0.000   0.000   0.350
 C3   C2 #3      C1 #2      O1        1   1  20   6     0      67.082     0.012   0.000   0.000   0.350
 C3   N1 #5      C5 #6      C6        1   8   1   1     0      77.750     0.539  -0.439   0.786   0.272
 C3   N1 #5      C5 #6      H5        1   8   1   5     0     -46.463     0.197   0.393  -0.385   0.562
 C3   N1 #5      C5 #6      H51       1   8   1   5     0    -164.662     0.066   0.393  -0.385   0.562
 C3   N1 #5      C8 #9      C7        1   8  20  20     0     -86.323     0.142   0.000   0.000   0.350
 C3   N1 #5      C8 #9      H8        1   8  20   5     0     141.385     0.251   0.000   0.000   0.350
 N1   C3 #4      C2 #3      H2        8   1   1   5     0     155.649    -0.124  -0.744  -1.235   0.337
 N1   C5 #6      C6 #7      C7        8   1   1  20     5      27.293     0.877   0.200  -0.800   1.500
 N1   C5 #6      C6 #7      H6        8   1   1   5     0     -92.863    -1.392  -0.744  -1.235   0.337
 N1   C5 #6      C6 #7      H61       8   1   1   5     0     147.064    -0.231  -0.744  -1.235   0.337
 N1   C8 #9      C1 #2      C9        8  20  20   1     0     150.094     0.100   0.000   0.000   0.200
 N1   C8 #9      C1 #2      O1        8  20  20   6     0     -96.609     0.134   0.000   0.000   0.200
 N1   C8 #9      C7 #8      C6        8  20  20   1     5     -15.146     0.201   0.000   0.000   0.236
 N1   C8 #9      C7 #8      O1        8  20  20   6     0      98.579     0.143   0.000   0.000   0.200
 N1   C8 #9      C7 #8      H7        8  20  20   5     0    -147.000     0.298   0.000   0.127   0.450
 C5   N1 #5      C3 #4      H3        1   8   1   5     0     -18.517     0.784   0.393  -0.385   0.562
 C5   N1 #5      C3 #4      H31       1   8   1   5     0     100.071     0.211   0.393  -0.385   0.562
 C5   N1 #5      C8 #9      C7        1   8  20  20     5      31.959     0.133   0.000   0.000   0.297
 C5   N1 #5      C8 #9      H8        1   8  20   5     0    -100.333     0.265   0.000   0.000   0.350
 C5   C6 #7      C7 #8      C8        1   1  20  20     5      -6.983     0.338   0.000   0.000   0.350
 C5   C6 #7      C7 #8      O1        1   1  20   6     0    -105.432     0.302   0.000   0.000   0.350
 C5   C6 #7      C7 #8      H7        1   1  20   5     0     124.764     0.345   0.000   0.000   0.350
 C6   C5 #6      N1 #5      C8        1   1   8  20     5     -37.049     0.095   0.000   0.000   0.297
 C6   C7 #8      C8 #9      H8        1  20  20   5     0     116.818     0.427   0.067   0.081   0.347
 C7   C6 #7      C5 #6      H5       20   1   1   5     0     151.906     0.135   0.000   0.000   0.300
 C7   C6 #7      C5 #6      H51      20   1   1   5     0     -89.525     0.146   0.000   0.000   0.300
 C7   C8 #9      C1 #2      C9       20  20  20   1     0    -104.522     0.035  -0.063  -0.064   0.140
 C7   C8 #9      C1 #2      O1       20  20  20   6     4       8.775     0.000   0.000   0.000   0.000
 C7   O1 #11     C1 #2      C8       20   6  20  20     4      -9.155     0.000   0.000   0.000   0.000
 C7   O1 #11     C1 #2      C9       20   6  20   1     0     113.023     0.387   0.000   0.000   0.400
 C8   C1 #2      C2 #3      H2       20  20   1   5     0    -151.724     0.164   0.000   0.000   0.361
 C8   C1 #2      C9 #10     O2       20  20   1   6     0      64.406     0.005   0.000   0.000   0.350
 C8   C1 #2      C9 #10     H9       20  20   1   5     0    -176.640     0.003   0.000   0.000   0.361
 C8   C1 #2      C9 #10     H91      20  20   1   5     0     -55.079     0.006   0.000   0.000   0.361
 C8   N1 #5      C3 #4      H3       20   8   1   5     0      94.406     0.009   0.000  -0.300   0.500
 C8   N1 #5      C3 #4      H31      20   8   1   5     0    -147.006     0.200   0.000  -0.300   0.500
 C8   N1 #5      C5 #6      H5       20   8   1   5     0    -161.261     0.080   0.000  -0.300   0.500
 C8   N1 #5      C5 #6      H51      20   8   1   5     0      80.540    -0.161   0.000  -0.300   0.500
 C8   C7 #8      C6 #7      H6       20  20   1   5     0     113.180     0.350   0.000   0.000   0.361
 C8   C7 #8      C6 #7      H61      20  20   1   5     0    -126.129     0.352   0.000   0.000   0.361
 C9   C1 #2      C2 #3      H2        1  20   1   5     0      72.860     0.038   0.000   0.000   0.350
 C9   C1 #2      C8 #9      H8        1  20  20   5     0      14.488     0.370   0.067   0.081   0.347
 O1   C1 #2      C2 #3      H2        6  20   1   5     0     -54.916     0.006   0.000   0.000   0.350
 O1   C1 #2      C8 #9      H8        6  20  20   5     0     127.785    -0.077   0.000   0.000  -0.080
 O1   C1 #2      C9 #10     O2        6  20   1   6     0     -38.371     0.101   0.000   0.000   0.350
 O1   C1 #2      C9 #10     H9        6  20   1   5     0      80.582     0.092   0.000   0.000   0.350
 O1   C1 #2      C9 #10     H91       6  20   1   5     0    -157.856     0.105   0.000   0.000   0.350
 O1   C7 #8      C6 #7      H6        6  20   1   5     0      14.731     0.300   0.000   0.000   0.350
 O1   C7 #8      C6 #7      H61       6  20   1   5     0     135.423     0.296   0.000   0.000   0.350
 O1   C7 #8      C8 #9      H8        6  20  20   5     0    -129.458    -0.075   0.000   0.000  -0.080
 H2   C2 #3      C3 #4      H3        5   1   1   5     0      35.419    -0.095   0.284  -1.386   0.314
 H2   C2 #3      C3 #4      H31       5   1   1   5     0     -83.028    -1.105   0.284  -1.386   0.314
 H5   C5 #6      C6 #7      H6        5   1   1   5     0      31.751     0.022   0.284  -1.386   0.314
 H5   C5 #6      C6 #7      H61       5   1   1   5     0     -88.322    -1.095   0.284  -1.386   0.314
 H51  C5 #6      C6 #7      H6        5   1   1   5     0     150.320    -0.167   0.284  -1.386   0.314
 H51  C5 #6      C6 #7      H61       5   1   1   5     0      30.247     0.068   0.284  -1.386   0.314
 H6   C6 #7      C7 #8      H7        5   1  20   5     0    -115.073     0.338   0.000   0.000   0.344
 H61  C6 #7      C7 #8      H7        5   1  20   5     0       5.619     0.337   0.000   0.000   0.344
 H7   C7 #8      C8 #9      H8        5  20  20   5     0     -15.036     0.362   0.000   0.000   0.424
 H9   C9 #10     O2 #12     H21       5   1   6  21     0     -68.809     0.184   0.596  -0.276   0.346
 H91  C9 #10     O2 #12     H21       5   1   6  21     0     174.645     0.006   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    10.6642


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.345    13.655    39.812   -26.157    45.070     0.621

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      BR1 #1      3.440    0.607    1.789   -1.182   12.304  4.193  0.163 
 C5 #6      BR1 #1      4.880   -0.090    0.019   -0.109   -4.183  4.157  0.156 
 C5 #6      C1 #2       3.427    0.041    0.376   -0.335    4.987  3.938  0.068 
 C5 #6      C2 #3       3.594   -0.033    0.213   -0.246    4.245  3.938  0.068 
 C6 #7      C1 #2       3.206    0.293    0.809   -0.516    0.000  3.938  0.068 
 C6 #7      C2 #3       3.777   -0.063    0.115   -0.178    0.000  3.938  0.068 
 C6 #7      C3 #4       3.033    0.730    1.466   -0.736    0.000  3.938  0.068 
 C7 #8      BR1 #1      4.741   -0.103    0.028   -0.131   -4.111  4.157  0.156 
 C7 #8      C2 #3       3.178    0.344    0.889   -0.545    4.576  3.938  0.068 
 C7 #8      C3 #4       3.061    0.638    1.332   -0.694    5.574  3.938  0.068 
 C8 #9      BR1 #1      3.513    0.288    1.219   -0.931   -3.370  4.157  0.156 
 C9 #10     BR1 #1      3.251    1.340    2.874   -1.534   -4.859  4.157  0.156 
 C9 #10     C3 #4       3.813   -0.065    0.102   -0.167    4.874  3.938  0.068 
 C9 #10     N1 #5       3.813   -0.064    0.122   -0.186  -13.531  3.984  0.070 
 C9 #10     C6 #7       4.512   -0.044    0.011   -0.055    0.000  3.938  0.068 
 C9 #10     C7 #8       3.139    0.429    1.019   -0.591    5.640  3.938  0.068 
 O1 #11     BR1 #1      4.244   -0.131    0.074   -0.204    6.881  4.031  0.143 
 O1 #11     C3 #4       2.892    0.781    1.541   -0.759  -11.791  3.771  0.068 
 O1 #11     N1 #5       2.949    0.737    1.480   -0.744   32.105  3.827  0.069 
 O1 #11     C5 #6       3.323    0.016    0.326   -0.310  -10.284  3.771  0.068 
 O2 #12     BR1 #1      4.649   -0.090    0.022   -0.112   11.052  4.031  0.143 
 O2 #12     C2 #3       3.814   -0.067    0.059   -0.126  -10.081  3.771  0.068 
 O2 #12     C7 #8       3.109    0.228    0.704   -0.476  -18.437  3.771  0.068 
 O2 #12     C8 #9       3.124    0.204    0.666   -0.461  -11.183  3.771  0.068 
 O2 #12     O1 #11      2.674    1.157    2.126   -0.970   32.068  3.558  0.076 
 H2 #13     N1 #5       3.349   -0.014    0.086   -0.100    0.000  3.667  0.028 
 H2 #13     C7 #8       3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H2 #13     C8 #9       3.357   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H2 #13     C9 #10      3.007    0.070    0.250   -0.181    0.000  3.599  0.028 
 H2 #13     O1 #11      2.741    0.118    0.366   -0.247    0.000  3.325  0.035 
 H3 #14     BR1 #1      3.779   -0.053    0.082   -0.135    0.000  3.900  0.055 
 H3 #14     C1 #2       2.838    0.212    0.474   -0.262    0.000  3.599  0.028 
 H3 #14     C5 #6       2.487    1.138    1.747   -0.609    0.000  3.599  0.028 
 H3 #14     C6 #7       2.718    0.399    0.746   -0.346    0.000  3.599  0.028 
 H3 #14     C7 #8       3.076    0.037    0.193   -0.156    0.000  3.599  0.028 
 H3 #14     C8 #9       2.946    0.109    0.315   -0.206    0.000  3.599  0.028 
 H3 #14     O1 #11      2.779    0.086    0.313   -0.226    0.000  3.325  0.035 
 H3 #14     H2 #13      2.373    0.131    0.316   -0.185    0.000  2.970  0.022 
 H31 #15    BR1 #1      2.861    1.129    1.942   -0.813    0.000  3.900  0.055 
 H31 #15    C1 #2       3.353   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H31 #15    C5 #6       3.033    0.056    0.227   -0.171    0.000  3.599  0.028 
 H31 #15    C8 #9       3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H31 #15    H2 #13      2.728   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H5 #16     C3 #4       2.646    0.563    0.973   -0.411    0.000  3.599  0.028 
 H5 #16     C7 #8       3.339   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H5 #16     C8 #9       3.310   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H5 #16     H3 #14      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H5 #16     H31 #15     2.936   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H51 #17    C3 #4       3.365   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H51 #17    C7 #8       2.881    0.165    0.404   -0.238    0.000  3.599  0.028 
 H51 #17    C8 #9       2.718    0.399    0.745   -0.346    0.000  3.599  0.028 
 H6 #18     C1 #2       3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H6 #18     C2 #3       3.805   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H6 #18     C3 #4       3.054    0.046    0.209   -0.163    0.000  3.599  0.028 
 H6 #18     N1 #5       2.944    0.155    0.386   -0.231    0.000  3.667  0.028 
 H6 #18     C8 #9       3.147    0.013    0.147   -0.134    0.000  3.599  0.028 
 H6 #18     O1 #11      2.511    0.501    0.937   -0.435    0.000  3.325  0.035 
 H6 #18     H3 #14      2.365    0.139    0.328   -0.189    0.000  2.970  0.022 
 H6 #18     H5 #16      2.410    0.099    0.267   -0.168    0.000  2.970  0.022 
 H6 #18     H51 #17     3.031   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H61 #19    N1 #5       3.299   -0.007    0.104   -0.111    0.000  3.667  0.028 
 H61 #19    C8 #9       3.239   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H61 #19    O1 #11      3.308   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H61 #19    H5 #16      2.727   -0.012    0.063   -0.075    0.000  2.970  0.022 
 H61 #19    H51 #17     2.337    0.169    0.373   -0.204    0.000  2.970  0.022 
 H7 #20     C1 #2       2.782    0.287    0.584   -0.298    0.000  3.599  0.028 
 H7 #20     N1 #5       3.353   -0.014    0.085   -0.099    0.000  3.667  0.028 
 H7 #20     C5 #6       3.229   -0.005    0.108   -0.114    0.000  3.599  0.028 
 H7 #20     C9 #10      3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H7 #20     O2 #12      2.882    0.026    0.206   -0.179    0.000  3.325  0.035 
 H7 #20     H6 #18      2.936   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H7 #20     H61 #19     2.406    0.102    0.271   -0.169    0.000  2.970  0.022 
 H8 #21     BR1 #1      3.843   -0.055    0.066   -0.121    0.000  3.900  0.055 
 H8 #21     C2 #3       3.227   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H8 #21     C3 #4       3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H8 #21     C5 #6       2.986    0.082    0.271   -0.189    0.000  3.599  0.028 
 H8 #21     C6 #7       3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H8 #21     C9 #10      2.852    0.195    0.449   -0.254    0.000  3.599  0.028 
 H8 #21     O1 #11      3.023   -0.015    0.116   -0.131    0.000  3.325  0.035 
 H8 #21     O2 #12      3.145   -0.030    0.071   -0.101    0.000  3.325  0.035 
 H8 #21     H51 #17     2.992   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H8 #21     H7 #20      2.527    0.033    0.156   -0.124    0.000  2.970  0.022 
 H9 #22     BR1 #1      3.380    0.041    0.319   -0.278    0.000  3.900  0.055 
 H9 #22     C2 #3       2.804    0.255    0.539   -0.283    0.000  3.599  0.028 
 H9 #22     C8 #9       3.561   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H9 #22     O1 #11      2.888    0.024    0.200   -0.177    0.000  3.325  0.035 
 H9 #22     H2 #13      2.815   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H91 #23    BR1 #1      2.982    0.656    1.279   -0.623    0.000  3.900  0.055 
 H91 #23    C2 #3       2.998    0.075    0.259   -0.184    0.000  3.599  0.028 
 H91 #23    C7 #8       3.793   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H91 #23    C8 #9       2.916    0.133    0.353   -0.220    0.000  3.599  0.028 
 H91 #23    O1 #11      3.388   -0.035    0.028   -0.062    0.000  3.325  0.035 
 H91 #23    H8 #21      2.784   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H21 #24    C1 #2       2.496    0.416    0.801   -0.385   10.092  3.276  0.033 
 H21 #24    C7 #8       2.818    0.035    0.211   -0.176   11.946  3.276  0.033 
 H21 #24    C8 #9       3.271   -0.033    0.034   -0.067    8.384  3.276  0.033 
 H21 #24    O1 #11      2.188    0.001    0.084   -0.083  -30.607  2.469  0.019 
 H21 #24    H7 #20      2.571   -0.013    0.059   -0.072    0.000  2.792  0.021 
 H21 #24    H9 #22      2.313    0.064    0.208   -0.144    0.000  2.792  0.021 
 H21 #24    H91 #23     2.830   -0.021    0.018   -0.039    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUMHIC

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  2 PI electrons
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           8
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C2 #2         1    C3 #3         1    O3 #4         6
 C34 #5        3    S1 #6        16    C4 #7         1    O4 #8         6
 C5 #9         1    O5 #10        6    C51 #11       1    C6 #12        1
 O6 #13        6    C61 #14       1    H21 #15       5    H22 #16       5
 H3 #17        5    H4 #18        5    H5 #19        5    H511 #20      5
 H512 #21      5    H513 #22      5    H6 #23        5    H611 #24      5
 H612 #25      5    H613 #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     C2 #2       CR     C3 #3       CR     O3 #4       OC=S
 C34 #5      C=S    S1 #6       S=C    C4 #7       CR     O4 #8       OC=S
 C5 #9       CR     O5 #10      OR     C51 #11     CR     C6 #12      CR  
 O6 #13      OR     C61 #14     CR     H21 #15     HC     H22 #16     HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H511 #20    HC  
 H512 #21    HC     H513 #22    HC     H6 #23      HC     H611 #24    HC  
 H612 #25    HC     H613 #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.560    C2 #2      0.280    C3 #3      0.280    O3 #4     -0.430
 C34 #5     0.680    S1 #6     -0.380    C4 #7      0.280    O4 #8     -0.430
 C5 #9      0.280    O5 #10    -0.560    C51 #11    0.280    C6 #12     0.560
 O6 #13    -0.560    C61 #14    0.280    H21 #15    0.000    H22 #16    0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H511 #20   0.000
 H512 #21   0.000    H513 #22   0.000    H6 #23     0.000    H611 #24   0.000
 H612 #25   0.000    H613 #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O3 #4      0.000
 C34 #5     0.000    S1 #6      0.000    C4 #7      0.000    O4 #8      0.000
 C5 #9      0.000    O5 #10     0.000    C51 #11    0.000    C6 #12     0.000
 O6 #13     0.000    C61 #14    0.000    H21 #15    0.000    H22 #16    0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H511 #20   0.000
 H512 #21   0.000    H513 #22   0.000    H6 #23     0.000    H611 #24   0.000
 H612 #25   0.000    H613 #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.98219
 
 Bond Stretching          1.42251
 Angle Bending           11.09181
 Out-of-Plane Bending     0.00488
 Stretch-Bend             0.11835
 Bond Torsion
     Rotatable Bonds      4.40072
     Ring Bonds          11.17223
     Total Torsion       15.57294
 Nonbonded
     vdW Repulsion       41.85037
     vdW Attraction     -26.84859
     Net vdW             15.00178
 Electrostatic           -0.23009
 
     RMS gradient =  1.63E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #2          6    1     0      1.430    1.418    0.012     0.050     5.047
 O1 #1      C6 #12         6    1     0      1.429    1.418    0.011     0.045     5.047
 C2 #2      C3 #3          1    1     0      1.523    1.508    0.015     0.066     4.258
 C2 #2      H21 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #2      H22 #16        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #3      O3 #4          1    6     0      1.429    1.418    0.011     0.042     5.047
 C3 #3      C4 #7          1    1     0      1.510    1.508    0.002     0.002     4.258
 C3 #3      H3 #17         1    5     0      1.097    1.093    0.004     0.007     4.766
 O3 #4      C34 #5         6    3     0      1.355    1.355    0.000     0.000     5.801
 C34 #5     S1 #6          3   16     0      1.638    1.665   -0.027     0.271     4.735
 C34 #5     O4 #8          3    6     0      1.356    1.355    0.001     0.000     5.801
 C4 #7      O4 #8          1    6     0      1.434    1.418    0.016     0.091     5.047
 C4 #7      C5 #9          1    1     0      1.538    1.508    0.030     0.263     4.258
 C4 #7      H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      O5 #10         1    6     0      1.440    1.418    0.022     0.170     5.047
 C5 #9      C6 #12         1    1     0      1.541    1.508    0.033     0.317     4.258
 C5 #9      H5 #19         1    5     0      1.098    1.093    0.005     0.010     4.766
 O5 #10     C51 #11        6    1     0      1.421    1.418    0.003     0.003     5.047
 C51 #11    H511 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C51 #11    H512 #21       1    5     0      1.094    1.093    0.001     0.000     4.766
 C51 #11    H513 #22       1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #12     O6 #13         1    6     0      1.432    1.418    0.014     0.065     5.047
 C6 #12     H6 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 O6 #13     C61 #14        6    1     0      1.422    1.418    0.004     0.006     5.047
 C61 #14    H611 #24       1    5     0      1.094    1.093    0.001     0.001     4.766
 C61 #14    H612 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C61 #14    H613 #26       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.4225


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C6     1    6    1    0     112.394    106.926      5.468      0.755      1.197
 O1   C2 #2      C3     6    1    1    0     113.423    108.133      5.290      0.586      0.992
 O1   C2 #2      H21    6    1    5    0     106.702    108.577     -1.875      0.061      0.781
 O1   C2 #2      H22    6    1    5    0     108.754    108.577      0.177      0.001      0.781
 C3   C2 #2      H21    1    1    5    0     109.989    110.549     -0.560      0.004      0.636
 C3   C2 #2      H22    1    1    5    0     110.448    110.549     -0.101      0.000      0.636
 H21  C2 #2      H22    5    1    5    0     107.280    108.836     -1.556      0.028      0.516
 C2   C3 #3      O3     1    1    6    0     111.198    108.133      3.065      0.200      0.992
 C2   C3 #3      C4     1    1    1    0     115.229    109.608      5.621      0.566      0.851
 C2   C3 #3      H3     1    1    5    0     109.405    110.549     -1.144      0.018      0.636
 O3   C3 #3      C4     6    1    1    0     102.519    108.133     -5.614      0.712      0.992
 O3   C3 #3      H3     6    1    5    0     106.373    108.577     -2.204      0.084      0.781
 C4   C3 #3      H3     1    1    5    0     111.615    110.549      1.066      0.016      0.636
 C3   O3 #4      C34    1    6    3    0     105.098    108.055     -2.957      0.181      0.923
 O3   C34 #5     S1     6    3   16    0     123.578    116.317      7.261      1.392      1.269
 O3   C34 #5     O4     6    3    6    0     113.071    109.094      3.977      0.566      1.678
 S1   C34 #5     O4    16    3    6    0     123.346    116.317      7.029      1.307      1.269
 C3   C4 #7      O4     1    1    6    0     101.418    108.133     -6.715      1.027      0.992
 C3   C4 #7      C5     1    1    1    0     113.504    109.608      3.896      0.275      0.851
 C3   C4 #7      H4     1    1    5    0     111.703    110.549      1.154      0.018      0.636
 O4   C4 #7      C5     6    1    1    0     110.151    108.133      2.018      0.087      0.992
 O4   C4 #7      H4     6    1    5    0     108.782    108.577      0.205      0.001      0.781
 C5   C4 #7      H4     1    1    5    0     110.823    110.549      0.274      0.001      0.636
 C34  O4 #8      C4     3    6    1    0     105.724    108.055     -2.331      0.112      0.923
 C4   C5 #9      O5     1    1    6    0     112.752    108.133      4.619      0.449      0.992
 C4   C5 #9      C6     1    1    1    0     108.860    109.608     -0.748      0.011      0.851
 C4   C5 #9      H5     1    1    5    0     110.091    110.549     -0.458      0.003      0.636
 O5   C5 #9      C6     6    1    1    0     108.866    108.133      0.733      0.012      0.992
 O5   C5 #9      H5     6    1    5    0     107.998    108.577     -0.579      0.006      0.781
 C6   C5 #9      H5     1    1    5    0     108.167    110.549     -2.382      0.080      0.636
 C5   O5 #10     C51    1    6    1    0     114.170    106.926      7.244      1.307      1.197
 O5   C51 #11    H511   6    1    5    0     110.584    108.577      2.007      0.068      0.781
 O5   C51 #11    H512   6    1    5    0     111.222    108.577      2.645      0.118      0.781
 O5   C51 #11    H513   6    1    5    0     108.015    108.577     -0.562      0.005      0.781
 H511 C51 #11    H512   5    1    5    0     110.684    108.836      1.848      0.038      0.516
 H511 C51 #11    H513   5    1    5    0     107.781    108.836     -1.055      0.013      0.516
 H512 C51 #11    H513   5    1    5    0     108.428    108.836     -0.408      0.002      0.516
 O1   C6 #12     C5     6    1    1    0     109.230    108.133      1.097      0.026      0.992
 O1   C6 #12     O6     6    1    6    0     111.132    111.368     -0.236      0.001      1.156
 O1   C6 #12     H6     6    1    5    0     108.404    108.577     -0.173      0.001      0.781
 C5   C6 #12     O6     1    1    6    0     110.527    108.133      2.394      0.123      0.992
 C5   C6 #12     H6     1    1    5    0     108.242    110.549     -2.307      0.075      0.636
 O6   C6 #12     H6     6    1    5    0     109.234    108.577      0.657      0.007      0.781
 C6   O6 #13     C61    1    6    1    0     111.675    106.926      4.749      0.572      1.197
 O6   C61 #14    H611   6    1    5    0     110.491    108.577      1.914      0.062      0.781
 O6   C61 #14    H612   6    1    5    0     110.876    108.577      2.299      0.089      0.781
 O6   C61 #14    H613   6    1    5    0     108.218    108.577     -0.359      0.002      0.781
 H611 C61 #14    H612   5    1    5    0     110.213    108.836      1.377      0.021      0.516
 H611 C61 #14    H613   5    1    5    0     108.450    108.836     -0.386      0.002      0.516
 H612 C61 #14    H613   5    1    5    0     108.515    108.836     -0.321      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.0918


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C6     1    6    1    0     112.394      5.468      0.012      0.050      0.309
 C6   O1 #1      C2     1    6    1    0     112.394      5.468      0.011      0.048      0.309
 O1   C2 #2      C3     6    1    1    0     113.423      5.290      0.012      0.066      0.417
 C3   C2 #2      O1     1    1    6    0     113.423      5.290      0.015      0.034      0.173
 O1   C2 #2      H21    6    1    5    0     106.702     -1.875      0.012     -0.024      0.436
 H21  C2 #2      O1     5    1    6    0     106.702     -1.875      0.002      0.000      0.013
 O1   C2 #2      H22    6    1    5    0     108.754      0.177      0.012      0.002      0.436
 H22  C2 #2      O1     5    1    6    0     108.754      0.177      0.003      0.000      0.013
 C3   C2 #2      H21    1    1    5    0     109.989     -0.560      0.015     -0.005      0.227
 H21  C2 #2      C3     5    1    1    0     109.989     -0.560      0.002      0.000      0.070
 C3   C2 #2      H22    1    1    5    0     110.448     -0.101      0.015     -0.001      0.227
 H22  C2 #2      C3     5    1    1    0     110.448     -0.101      0.003      0.000      0.070
 H21  C2 #2      H22    5    1    5    0     107.280     -1.556      0.002     -0.001      0.115
 H22  C2 #2      H21    5    1    5    0     107.280     -1.556      0.003     -0.001      0.115
 C2   C3 #3      O3     1    1    6    0     111.198      3.065      0.015      0.020      0.173
 O3   C3 #3      C2     6    1    1    0     111.198      3.065      0.011      0.035      0.417
 C2   C3 #3      C4     1    1    1    0     115.229      5.621      0.015      0.043      0.206
 C4   C3 #3      C2     1    1    1    0     115.229      5.621      0.002      0.007      0.206
 C2   C3 #3      H3     1    1    5    0     109.405     -1.144      0.015     -0.010      0.227
 H3   C3 #3      C2     5    1    1    0     109.405     -1.144      0.004     -0.001      0.070
 O3   C3 #3      C4     6    1    1    0     102.519     -5.614      0.011     -0.064      0.417
 C4   C3 #3      O3     1    1    6    0     102.519     -5.614      0.002     -0.006      0.173
 O3   C3 #3      H3     6    1    5    0     106.373     -2.204      0.011     -0.026      0.436
 H3   C3 #3      O3     5    1    6    0     106.373     -2.204      0.004      0.000      0.013
 C4   C3 #3      H3     1    1    5    0     111.615      1.066      0.002      0.002      0.227
 H3   C3 #3      C4     5    1    1    0     111.615      1.066      0.004      0.001      0.070
 C3   O3 #4      C34    1    6    3    0     105.098     -2.957      0.011      0.012     -0.153
 C34  O3 #4      C3     3    6    1    0     105.098     -2.957      0.000      0.000      0.252
 O3   C34 #5     S1     6    3   16    0     123.578      7.261      0.000      0.000      0.300
 S1   C34 #5     O3    16    3    6    0     123.578      7.261     -0.027     -0.250      0.500
 O3   C34 #5     O4     6    3    6    0     113.071      3.977      0.000      0.000      0.300
 O4   C34 #5     O3     6    3    6    0     113.071      3.977      0.001      0.003      0.300
 S1   C34 #5     O4    16    3    6    0     123.346      7.029     -0.027     -0.242      0.500
 O4   C34 #5     S1     6    3   16    0     123.346      7.029      0.001      0.006      0.300
 C3   C4 #7      O4     1    1    6    0     101.418     -6.715      0.002     -0.007      0.173
 O4   C4 #7      C3     6    1    1    0     101.418     -6.715      0.016     -0.113      0.417
 C3   C4 #7      C5     1    1    1    0     113.504      3.896      0.002      0.005      0.206
 C5   C4 #7      C3     1    1    1    0     113.504      3.896      0.030      0.061      0.206
 C3   C4 #7      H4     1    1    5    0     111.703      1.154      0.002      0.002      0.227
 H4   C4 #7      C3     5    1    1    0     111.703      1.154      0.002      0.001      0.070
 O4   C4 #7      C5     6    1    1    0     110.151      2.018      0.016      0.034      0.417
 C5   C4 #7      O4     1    1    6    0     110.151      2.018      0.030      0.026      0.173
 O4   C4 #7      H4     6    1    5    0     108.782      0.205      0.016      0.004      0.436
 H4   C4 #7      O4     5    1    6    0     108.782      0.205      0.002      0.000      0.013
 C5   C4 #7      H4     1    1    5    0     110.823      0.274      0.030      0.005      0.227
 H4   C4 #7      C5     5    1    1    0     110.823      0.274      0.002      0.000      0.070
 C34  O4 #8      C4     3    6    1    0     105.724     -2.331      0.001     -0.002      0.252
 C4   O4 #8      C34    1    6    3    0     105.724     -2.331      0.016      0.014     -0.153
 C4   C5 #9      O5     1    1    6    0     112.752      4.619      0.030      0.061      0.173
 O5   C5 #9      C4     6    1    1    0     112.752      4.619      0.022      0.107      0.417
 C4   C5 #9      C6     1    1    1    0     108.860     -0.748      0.030     -0.012      0.206
 C6   C5 #9      C4     1    1    1    0     108.860     -0.748      0.033     -0.013      0.206
 C4   C5 #9      H5     1    1    5    0     110.091     -0.458      0.030     -0.008      0.227
 H5   C5 #9      C4     5    1    1    0     110.091     -0.458      0.005      0.000      0.070
 O5   C5 #9      C6     6    1    1    0     108.866      0.733      0.022      0.017      0.417
 C6   C5 #9      O5     1    1    6    0     108.866      0.733      0.033      0.011      0.173
 O5   C5 #9      H5     6    1    5    0     107.998     -0.579      0.022     -0.014      0.436
 H5   C5 #9      O5     5    1    6    0     107.998     -0.579      0.005      0.000      0.013
 C6   C5 #9      H5     1    1    5    0     108.167     -2.382      0.033     -0.045      0.227
 H5   C5 #9      C6     5    1    1    0     108.167     -2.382      0.005     -0.002      0.070
 C5   O5 #10     C51    1    6    1    0     114.170      7.244      0.022      0.124      0.309
 C51  O5 #10     C5     1    6    1    0     114.170      7.244      0.003      0.017      0.309
 O5   C51 #11    H511   6    1    5    0     110.584      2.007      0.003      0.007      0.436
 H511 C51 #11    O5     5    1    6    0     110.584      2.007      0.000      0.000      0.013
 O5   C51 #11    H512   6    1    5    0     111.222      2.645      0.003      0.009      0.436
 H512 C51 #11    O5     5    1    6    0     111.222      2.645      0.001      0.000      0.013
 O5   C51 #11    H513   6    1    5    0     108.015     -0.562      0.003     -0.002      0.436
 H513 C51 #11    O5     5    1    6    0     108.015     -0.562      0.001      0.000      0.013
 H511 C51 #11    H512   5    1    5    0     110.684      1.848      0.000      0.000      0.115
 H512 C51 #11    H511   5    1    5    0     110.684      1.848      0.001      0.001      0.115
 H511 C51 #11    H513   5    1    5    0     107.781     -1.055      0.000      0.000      0.115
 H513 C51 #11    H511   5    1    5    0     107.781     -1.055      0.001      0.000      0.115
 H512 C51 #11    H513   5    1    5    0     108.428     -0.408      0.001      0.000      0.115
 H513 C51 #11    H512   5    1    5    0     108.428     -0.408      0.001      0.000      0.115
 O1   C6 #12     C5     6    1    1    0     109.230      1.097      0.011      0.013      0.417
 C5   C6 #12     O1     1    1    6    0     109.230      1.097      0.033      0.016      0.173
 O1   C6 #12     O6     6    1    6    0     111.132     -0.236      0.011     -0.002      0.320
 O6   C6 #12     O1     6    1    6    0     111.132     -0.236      0.014     -0.003      0.320
 O1   C6 #12     H6     6    1    5    0     108.404     -0.173      0.011     -0.002      0.436
 H6   C6 #12     O1     5    1    6    0     108.404     -0.173      0.004      0.000      0.013
 C5   C6 #12     O6     1    1    6    0     110.527      2.394      0.033      0.035      0.173
 O6   C6 #12     C5     6    1    1    0     110.527      2.394      0.014      0.034      0.417
 C5   C6 #12     H6     1    1    5    0     108.242     -2.307      0.033     -0.044      0.227
 H6   C6 #12     C5     5    1    1    0     108.242     -2.307      0.004     -0.002      0.070
 O6   C6 #12     H6     6    1    5    0     109.234      0.657      0.014      0.010      0.436
 H6   C6 #12     O6     5    1    6    0     109.234      0.657      0.004      0.000      0.013
 C6   O6 #13     C61    1    6    1    0     111.675      4.749      0.014      0.050      0.309
 C61  O6 #13     C6     1    6    1    0     111.675      4.749      0.004      0.014      0.309
 O6   C61 #14    H611   6    1    5    0     110.491      1.914      0.004      0.008      0.436
 H611 C61 #14    O6     5    1    6    0     110.491      1.914      0.001      0.000      0.013
 O6   C61 #14    H612   6    1    5    0     110.876      2.299      0.004      0.010      0.436
 H612 C61 #14    O6     5    1    6    0     110.876      2.299      0.001      0.000      0.013
 O6   C61 #14    H613   6    1    5    0     108.218     -0.359      0.004     -0.002      0.436
 H613 C61 #14    O6     5    1    6    0     108.218     -0.359      0.000      0.000      0.013
 H611 C61 #14    H612   5    1    5    0     110.213      1.377      0.001      0.000      0.115
 H612 C61 #14    H611   5    1    5    0     110.213      1.377      0.001      0.000      0.115
 H611 C61 #14    H613   5    1    5    0     108.450     -0.386      0.001      0.000      0.115
 H613 C61 #14    H611   5    1    5    0     108.450     -0.386      0.000      0.000      0.115
 H612 C61 #14    H613   5    1    5    0     108.515     -0.321      0.001      0.000      0.115
 H613 C61 #14    H612   5    1    5    0     108.515     -0.321      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1183


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   C34  S1   O4 #8          6  3 16  6         0.780       0.002      0.130
 O3   C34  O4   S1 #6          6  3  6 16        -0.706       0.001      0.130
 S1   C34  O4   O3 #4         16  3  6  6         0.778       0.002      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0049


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #2      C3 #3      O3        6   1   1   6     0      76.110     1.731   0.408   1.397   0.961
 O1   C2 #2      C3 #3      C4        6   1   1   1     0     -39.978     0.237  -0.688   1.757   0.477
 O1   C2 #2      C3 #3      H3        6   1   1   5     0    -166.684     0.081  -0.654   1.072   0.279
 O1   C6 #12     C5 #9      C4        6   1   1   1     0      60.839     0.828  -0.688   1.757   0.477
 O1   C6 #12     C5 #9      O5        6   1   1   6     0    -175.890     0.019   0.408   1.397   0.961
 O1   C6 #12     C5 #9      H5        6   1   1   5     0     -58.774     0.288  -0.654   1.072   0.279
 O1   C6 #12     O6 #13     C61       6   1   6   1     0      76.218    -0.405   0.229  -0.710   0.722
 C2   O1 #1      C6 #12     C5        1   6   1   1     0     -66.415     0.179  -0.681   0.755   0.755
 C2   O1 #1      C6 #12     O6        1   6   1   6     0      55.790    -0.298   0.229  -0.710   0.722
 C2   O1 #1      C6 #12     H6        1   6   1   5     0     175.844     0.009   0.571   0.319   0.570
 C2   C3 #3      O3 #4      C34       1   1   6   3     0    -152.338     0.109  -0.547   0.000   0.320
 C2   C3 #3      C4 #7      O4        1   1   1   6     0     155.370     0.446  -0.688   1.757   0.477
 C2   C3 #3      C4 #7      C5        1   1   1   1     0      37.266     0.447   0.103   0.681   0.332
 C2   C3 #3      C4 #7      H4        1   1   1   5     0     -88.914    -0.180   0.639  -0.630   0.264
 C3   C2 #2      O1 #1      C6        1   1   6   1     0      55.094    -0.015  -0.681   0.755   0.755
 C3   O3 #4      C34 #5     S1        1   6   3  16     0    -168.657     0.213   0.000   5.500   0.000
 C3   O3 #4      C34 #5     O4        1   6   3   6     5      12.191     0.161   0.000   3.600   0.000
 C3   C4 #7      O4 #8      C34       1   1   6   3     5     -27.696     0.181   0.000  -0.200   0.400
 C3   C4 #7      C5 #9      O5        1   1   1   6     0    -167.665     0.120  -0.688   1.757   0.477
 C3   C4 #7      C5 #9      C6        1   1   1   1     0     -46.750     0.486   0.103   0.681   0.332
 C3   C4 #7      C5 #9      H5        1   1   1   5     0      71.660    -0.124   0.639  -0.630   0.264
 O3   C3 #3      C2 #2      H21       6   1   1   5     0     -43.287    -0.011  -0.654   1.072   0.279
 O3   C3 #3      C2 #2      H22       6   1   1   5     0    -161.514     0.151  -0.654   1.072   0.279
 O3   C3 #3      C4 #7      O4        6   1   1   6     5      34.434     0.583   0.313  -1.035   1.631
 O3   C3 #3      C4 #7      C5        6   1   1   1     0     -83.671     1.515  -0.688   1.757   0.477
 O3   C3 #3      C4 #7      H4        6   1   1   5     0     150.149     0.361  -0.654   1.072   0.279
 O3   C34 #5     O4 #8      C4        6   3   6   1     5      10.948     0.130   0.000   3.600   0.000
 C34  O3 #4      C3 #3      C4        3   6   1   1     5     -28.667     0.168   0.000  -0.200   0.400
 C34  O3 #4      C3 #3      H3        3   6   1   5     0      88.625     0.152   0.572   0.000  -0.304
 C34  O4 #8      C4 #7      C5        3   6   1   1     0      92.801    -0.077  -0.547   0.000   0.320
 C34  O4 #8      C4 #7      H4        3   6   1   5     0    -145.547    -0.137   0.572   0.000  -0.304
 S1   C34 #5     O4 #8      C4       16   3   6   1     0    -168.207     0.230   0.000   5.500   0.000
 C4   C3 #3      C2 #2      H21       1   1   1   5     0    -159.376     0.012   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H22       1   1   1   5     0      82.397    -0.176   0.639  -0.630   0.264
 C4   C5 #9      O5 #10     C51       1   1   6   1     0     -69.258     0.243  -0.681   0.755   0.755
 C4   C5 #9      C6 #12     O6        1   1   1   6     0     -61.729     0.857  -0.688   1.757   0.477
 C4   C5 #9      C6 #12     H6        1   1   1   5     0     178.681     0.000   0.639  -0.630   0.264
 O4   C4 #7      C3 #3      H3        6   1   1   5     0     -79.056     0.708  -0.654   1.072   0.279
 O4   C4 #7      C5 #9      O5        6   1   1   6     0      79.409     1.819   0.408   1.397   0.961
 O4   C4 #7      C5 #9      C6        6   1   1   1     0    -159.675     0.313  -0.688   1.757   0.477
 O4   C4 #7      C5 #9      H5        6   1   1   5     0     -41.266    -0.045  -0.654   1.072   0.279
 C5   C4 #7      C3 #3      H3        1   1   1   5     0     162.840     0.009   0.639  -0.630   0.264
 C5   O5 #10     C51 #11    H511      1   6   1   5     0      74.777     0.739   0.571   0.319   0.570
 C5   O5 #10     C51 #11    H512      1   6   1   5     0     -48.630     0.703   0.571   0.319   0.570
 C5   O5 #10     C51 #11    H513      1   6   1   5     0    -167.503     0.081   0.571   0.319   0.570
 C5   C6 #12     O6 #13     C61       1   1   6   1     0    -162.332     0.204  -0.681   0.755   0.755
 O5   C5 #9      C4 #7      H4        6   1   1   5     0     -41.021    -0.049  -0.654   1.072   0.279
 O5   C5 #9      C6 #12     O6        6   1   1   6     0      61.542     1.383   0.408   1.397   0.961
 O5   C5 #9      C6 #12     H6        6   1   1   5     0     -58.048     0.272  -0.654   1.072   0.279
 C51  O5 #10     C5 #9      C6        1   6   1   1     0     169.830     0.070  -0.681   0.755   0.755
 C51  O5 #10     C5 #9      H5        1   6   1   5     0      52.606     0.681   0.571   0.319   0.570
 C6   O1 #1      C2 #2      H21       1   6   1   5     0     176.355     0.007   0.571   0.319   0.570
 C6   O1 #1      C2 #2      H22       1   6   1   5     0     -68.216     0.692   0.571   0.319   0.570
 C6   C5 #9      C4 #7      H4        1   1   1   5     0      79.895    -0.170   0.639  -0.630   0.264
 C6   O6 #13     C61 #14    H611      1   6   1   5     0      63.025     0.672   0.571   0.319   0.570
 C6   O6 #13     C61 #14    H612      1   6   1   5     0     -59.474     0.667   0.571   0.319   0.570
 C6   O6 #13     C61 #14    H613      1   6   1   5     0    -178.377     0.001   0.571   0.319   0.570
 O6   C6 #12     C5 #9      H5        6   1   1   5     0     178.658     0.001  -0.654   1.072   0.279
 C61  O6 #13     C6 #12     H6        1   6   1   5     0     -43.342     0.745   0.571   0.319   0.570
 H21  C2 #2      C3 #3      H3        5   1   1   5     0      73.918    -1.058   0.284  -1.386   0.314
 H22  C2 #2      C3 #3      H3        5   1   1   5     0     -44.309    -0.383   0.284  -1.386   0.314
 H3   C3 #3      C4 #7      H4        5   1   1   5     0      36.660    -0.135   0.284  -1.386   0.314
 H4   C4 #7      C5 #9      H5        5   1   1   5     0    -161.696    -0.063   0.284  -1.386   0.314
 H5   C5 #9      C6 #12     H6        5   1   1   5     0      59.068    -0.805   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    15.5729


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.172    15.002    41.850   -26.849    -0.230     4.401

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O1 #1       3.075    0.065    0.459   -0.394   19.188  3.558  0.076 
 C34 #5     O1 #1       3.983   -0.062    0.036   -0.098  -31.354  3.799  0.067 
 C34 #5     C2 #2       3.530   -0.003    0.284   -0.287   13.247  3.961  0.068 
 S1 #6      C2 #2       5.032   -0.075    0.019   -0.094   -6.953  4.372  0.118 
 S1 #6      C3 #3       3.793    0.086    0.681   -0.596   -6.895  4.372  0.118 
 C4 #7      O1 #1       2.885    0.808    1.578   -0.771  -13.307  3.771  0.068 
 C4 #7      S1 #6       3.804    0.074    0.659   -0.585   -6.876  4.372  0.118 
 O4 #8      O1 #1       4.021   -0.053    0.015   -0.068   19.642  3.558  0.076 
 O4 #8      C2 #2       3.656   -0.066    0.101   -0.166   -8.091  3.771  0.068 
 C5 #9      C2 #2       2.913    1.261    2.215   -0.954    6.590  3.938  0.068 
 C5 #9      O3 #4       3.070    0.293    0.810   -0.516   -9.611  3.771  0.068 
 C5 #9      C34 #5      3.067    0.676    1.387   -0.711   15.211  3.961  0.068 
 C5 #9      S1 #6       4.452   -0.116    0.094   -0.210   -7.849  4.372  0.118 
 O5 #10     O1 #1       3.672   -0.073    0.051   -0.124   20.983  3.558  0.076 
 O5 #10     C2 #2       4.232   -0.049    0.015   -0.064  -12.159  3.771  0.068 
 O5 #10     C3 #3       3.815   -0.067    0.058   -0.126  -10.104  3.771  0.068 
 O5 #10     C34 #5      4.067   -0.058    0.028   -0.086  -30.712  3.799  0.067 
 O5 #10     O4 #8       3.102    0.042    0.415   -0.373   19.026  3.558  0.076 
 C51 #11    C3 #3       4.478   -0.046    0.013   -0.058    5.750  3.938  0.068 
 C51 #11    C34 #5      4.024   -0.067    0.055   -0.122   15.520  3.961  0.068 
 C51 #11    S1 #6       4.885   -0.086    0.028   -0.114   -7.159  4.372  0.118 
 C51 #11    C4 #7       3.039    0.710    1.436   -0.726    6.320  3.938  0.068 
 C51 #11    O4 #8       2.992    0.465    1.075   -0.610  -13.145  3.771  0.068 
 C6 #12     C3 #3       2.871    1.509    2.556   -1.047   13.371  3.938  0.068 
 C6 #12     O3 #4       3.661   -0.066    0.099   -0.165  -21.548  3.771  0.068 
 C6 #12     C34 #5      4.152   -0.063    0.037   -0.100   30.092  3.961  0.068 
 C6 #12     O4 #8       3.745   -0.068    0.074   -0.142  -15.803  3.771  0.068 
 C6 #12     C51 #11     3.726   -0.058    0.136   -0.195   10.343  3.938  0.068 
 O6 #13     C2 #2       2.783    1.298    2.267   -0.969  -13.783  3.771  0.068 
 O6 #13     C3 #3       3.324    0.015    0.324   -0.309  -15.431  3.771  0.068 
 O6 #13     C4 #7       2.919    0.681    1.395   -0.714  -13.152  3.771  0.068 
 O6 #13     O5 #10      2.865    0.405    1.028   -0.623   26.794  3.558  0.076 
 O6 #13     C51 #11     4.239   -0.048    0.015   -0.063  -12.140  3.771  0.068 
 C61 #14    O1 #1       2.966    0.535    1.180   -0.645  -12.950  3.771  0.068 
 C61 #14    C2 #2       3.573   -0.027    0.228   -0.255    7.185  3.938  0.068 
 C61 #14    C3 #3       4.497   -0.045    0.012   -0.057    5.725  3.938  0.068 
 C61 #14    C4 #7       4.309   -0.054    0.021   -0.075    5.973  3.938  0.068 
 C61 #14    C5 #9       3.701   -0.055    0.148   -0.203    5.205  3.938  0.068 
 C61 #14    O5 #10      4.022   -0.060    0.029   -0.089  -12.786  3.771  0.068 
 H21 #15    O3 #4       2.582    0.338    0.702   -0.364    0.000  3.325  0.035 
 H21 #15    C34 #5      3.884   -0.024    0.012   -0.035    0.000  3.633  0.027 
 H21 #15    C4 #7       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H21 #15    C5 #9       3.840   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H21 #15    C6 #12      3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H22 #16    O3 #4       3.360   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H22 #16    C4 #7       3.008    0.069    0.249   -0.180    0.000  3.599  0.028 
 H22 #16    C5 #9       3.443   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H22 #16    C6 #12      2.687    0.464    0.837   -0.372    0.000  3.599  0.028 
 H22 #16    O6 #13      2.501    0.529    0.975   -0.446    0.000  3.325  0.035 
 H22 #16    C61 #14     3.107    0.025    0.171   -0.146    0.000  3.599  0.028 
 H3 #17     O1 #1       3.386   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H3 #17     C34 #5      2.670    0.555    0.958   -0.403    0.000  3.633  0.027 
 H3 #17     S1 #6       4.121   -0.038    0.043   -0.081    0.000  4.159  0.038 
 H3 #17     O4 #8       2.703    0.157    0.427   -0.271    0.000  3.325  0.035 
 H3 #17     C5 #9       3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H3 #17     C6 #12      3.790   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H3 #17     H21 #15     2.580    0.015    0.122   -0.108    0.000  2.970  0.022 
 H3 #17     H22 #16     2.400    0.107    0.280   -0.172    0.000  2.970  0.022 
 H4 #18     O1 #1       3.515   -0.032    0.017   -0.049    0.000  3.325  0.035 
 H4 #18     C2 #2       3.075    0.037    0.193   -0.156    0.000  3.599  0.028 
 H4 #18     O3 #4       3.224   -0.034    0.052   -0.086    0.000  3.325  0.035 
 H4 #18     C34 #5      3.107    0.035    0.187   -0.152    0.000  3.633  0.027 
 H4 #18     O5 #10      2.633    0.248    0.569   -0.321    0.000  3.325  0.035 
 H4 #18     C51 #11     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H4 #18     C6 #12      2.922    0.128    0.345   -0.217    0.000  3.599  0.028 
 H4 #18     O6 #13      2.796    0.074    0.292   -0.218    0.000  3.325  0.035 
 H4 #18     H22 #16     3.145   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H4 #18     H3 #17      2.407    0.102    0.271   -0.169    0.000  2.970  0.022 
 H5 #19     O1 #1       2.645    0.231    0.543   -0.312    0.000  3.325  0.035 
 H5 #19     C2 #2       3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H5 #19     C3 #3       2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H5 #19     O3 #4       2.897    0.020    0.193   -0.173    0.000  3.325  0.035 
 H5 #19     C34 #5      2.816    0.271    0.558   -0.287    0.000  3.633  0.027 
 H5 #19     S1 #6       3.935   -0.033    0.076   -0.109    0.000  4.159  0.038 
 H5 #19     O4 #8       2.568    0.366    0.743   -0.377    0.000  3.325  0.035 
 H5 #19     C51 #11     2.589    0.731    1.203   -0.472    0.000  3.599  0.028 
 H5 #19     O6 #13      3.373   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H5 #19     H4 #18      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H511 #20   C34 #5      3.740   -0.026    0.019   -0.045    0.000  3.633  0.027 
 H511 #20   S1 #6       4.578   -0.030    0.011   -0.040    0.000  4.159  0.038 
 H511 #20   C4 #7       2.843    0.205    0.464   -0.259    0.000  3.599  0.028 
 H511 #20   O4 #8       2.528    0.457    0.874   -0.417    0.000  3.325  0.035 
 H511 #20   C5 #9       2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H511 #20   H4 #18      2.831   -0.019    0.040   -0.059    0.000  2.970  0.022 
 H511 #20   H5 #19      3.119   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H512 #21   C34 #5      3.741   -0.026    0.019   -0.045    0.000  3.633  0.027 
 H512 #21   S1 #6       4.334   -0.036    0.022   -0.058    0.000  4.159  0.038 
 H512 #21   C4 #7       3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H512 #21   O4 #8       3.016   -0.014    0.119   -0.133    0.000  3.325  0.035 
 H512 #21   C5 #9       2.605    0.679    1.133   -0.454    0.000  3.599  0.028 
 H512 #21   H5 #19      2.310    0.202    0.422   -0.220    0.000  2.970  0.022 
 H513 #22   C5 #9       3.316   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H6 #23     C2 #2       3.311   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H6 #23     C3 #3       3.895   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H6 #23     C4 #7       3.451   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H6 #23     O5 #10      2.639    0.240    0.556   -0.316    0.000  3.325  0.035 
 H6 #23     C61 #14     2.490    1.123    1.727   -0.604    0.000  3.599  0.028 
 H6 #23     H5 #19      2.453    0.070    0.219   -0.150    0.000  2.970  0.022 
 H611 #24   O1 #1       3.461   -0.033    0.021   -0.054    0.000  3.325  0.035 
 H611 #24   C6 #12      2.651    0.549    0.955   -0.405    0.000  3.599  0.028 
 H611 #24   H6 #23      2.314    0.197    0.415   -0.218    0.000  2.970  0.022 
 H612 #25   O1 #1       2.674    0.191    0.482   -0.290    0.000  3.325  0.035 
 H612 #25   C2 #2       3.263   -0.011    0.096   -0.106    0.000  3.599  0.028 
 H612 #25   C6 #12      2.629    0.610    1.038   -0.428    0.000  3.599  0.028 
 H612 #25   H22 #16     2.795   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H612 #25   H6 #23      2.777   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H613 #26   C6 #12      3.296   -0.015    0.084   -0.100    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUMPAC

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C2 #2        20    C3 #3        20    C4 #4        20
 C5 #5         1    C6 #6         1    N7 #7         8    C8 #8         1
 N9 #9        45    O10 #10      32    O11 #11      32    N12 #12       8
 C13 #13       1    N14 #14      45    O15 #15      32    O16 #16      32
 H21 #17       5    H22 #18       5    H41 #19       5    H42 #20       5
 H51 #21       5    H52 #22       5    H61 #23       5    H62 #24       5
 H81 #25       5    H82 #26       5    H83 #27       5    H131 #28      5
 H132 #29      5    H133 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     C2 #2       CR4R   C3 #3       CR4R   C4 #4       CR4R
 C5 #5       CR     C6 #6       CR     N7 #7       NR     C8 #8       CR  
 N9 #9       NO2    O10 #10     O2N    O11 #11     O2N    N12 #12     NR  
 C13 #13     CR     N14 #14     NO2    O15 #15     O2N    O16 #16     O2N 
 H21 #17     HC     H22 #18     HC     H41 #19     HC     H42 #20     HC  
 H51 #21     HC     H52 #22     HC     H61 #23     HC     H62 #24     HC  
 H81 #25     HC     H82 #26     HC     H83 #27     HC     H131 #28    HC  
 H132 #29    HC     H133 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.516    C2 #2      0.258    C3 #3      0.000    C4 #4      0.258
 C5 #5      0.270    C6 #6      0.270    N7 #7     -0.533    C8 #8      0.270
 N9 #9      1.033    O10 #10   -0.520    O11 #11   -0.520    N12 #12   -0.533
 C13 #13    0.270    N14 #14    1.033    O15 #15   -0.520    O16 #16   -0.520
 H21 #17    0.000    H22 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H51 #21    0.000    H52 #22    0.000    H61 #23    0.000    H62 #24    0.000
 H81 #25    0.000    H82 #26    0.000    H83 #27    0.000    H131 #28   0.000
 H132 #29   0.000    H133 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    O10 #10    0.000    O11 #11    0.000    N12 #12    0.000
 C13 #13    0.000    N14 #14    0.000    O15 #15    0.000    O16 #16    0.000
 H21 #17    0.000    H22 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H51 #21    0.000    H52 #22    0.000    H61 #23    0.000    H62 #24    0.000
 H81 #25    0.000    H82 #26    0.000    H83 #27    0.000    H131 #28   0.000
 H132 #29   0.000    H133 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -47.19370
 
 Bond Stretching          2.80410
 Angle Bending            9.98193
 Out-of-Plane Bending     0.04080
 Stretch-Bend             0.47698
 Bond Torsion
     Rotatable Bonds     12.45329
     Ring Bonds           3.56858
     Total Torsion       16.02187
 Nonbonded
     vdW Repulsion       68.99893
     vdW Attraction     -38.28390
     Net vdW             30.71503
 Electrostatic         -107.23441
 
     RMS gradient =  3.16E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #2          6   20     0      1.451    1.433    0.018     0.131     5.623
 O1 #1      C4 #4          6   20     0      1.454    1.433    0.021     0.167     5.623
 C2 #2      C3 #3         20   20     0      1.555    1.526    0.029     0.215     3.663
 C2 #2      H21 #17       20    5     0      1.094    1.093    0.001     0.000     4.852
 C2 #2      H22 #18       20    5     0      1.094    1.093    0.001     0.001     4.852
 C3 #3      C4 #4         20   20     0      1.553    1.526    0.027     0.189     3.663
 C3 #3      C5 #5         20    1     0      1.539    1.504    0.035     0.378     4.650
 C3 #3      C6 #6         20    1     0      1.553    1.504    0.049     0.733     4.650
 C4 #4      H41 #19       20    5     0      1.092    1.093   -0.001     0.000     4.852
 C4 #4      H42 #20       20    5     0      1.094    1.093    0.001     0.000     4.852
 C5 #5      N7 #7          1    8     0      1.472    1.451    0.021     0.152     5.084
 C5 #5      H51 #21        1    5     0      1.099    1.093    0.006     0.012     4.766
 C5 #5      H52 #22        1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #6      N12 #12        1    8     0      1.482    1.451    0.031     0.324     5.084
 C6 #6      H61 #23        1    5     0      1.100    1.093    0.007     0.014     4.766
 C6 #6      H62 #24        1    5     0      1.100    1.093    0.007     0.015     4.766
 N7 #7      C8 #8          8    1     0      1.461    1.451    0.010     0.032     5.084
 N7 #7      N9 #9          8   45     0      1.381    1.358    0.023     0.159     4.267
 C8 #8      H81 #25        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #8      H82 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #8      H83 #27        1    5     0      1.096    1.093    0.003     0.004     4.766
 N9 #9      O10 #10       45   32     0      1.234    1.233    0.001     0.001     9.420
 N9 #9      O11 #11       45   32     0      1.233    1.233    0.000     0.000     9.420
 N12 #12    C13 #13        8    1     0      1.468    1.451    0.017     0.100     5.084
 N12 #12    N14 #14        8   45     0      1.381    1.358    0.023     0.150     4.267
 C13 #13    H131 #28       1    5     0      1.097    1.093    0.004     0.005     4.766
 C13 #13    H132 #29       1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #13    H133 #30       1    5     0      1.097    1.093    0.004     0.005     4.766
 N14 #14    O15 #15       45   32     0      1.232    1.233   -0.001     0.000     9.420
 N14 #14    O16 #16       45   32     0      1.233    1.233    0.000     0.000     9.420

      TOTAL BOND STRAIN ENERGY =     2.8041


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C4    20    6   20    4      89.868     89.100      0.768      0.017      1.339
 O1   C2 #2      C3     6   20   20    4      90.670     93.413     -2.743      0.241      1.433
 O1   C2 #2      H21    6   20    5    0     109.985    111.352     -1.367      0.034      0.818
 O1   C2 #2      H22    6   20    5    0     111.727    111.352      0.375      0.003      0.818
 C3   C2 #2      H21   20   20    5    0     118.045    113.940      4.105      0.202      0.564
 C3   C2 #2      H22   20   20    5    0     116.548    113.940      2.608      0.083      0.564
 H21  C2 #2      H22    5   20    5    0     108.560    109.107     -0.547      0.003      0.439
 C2   C3 #3      C4    20   20   20    4      82.596     90.294     -7.698      1.573      1.149
 C2   C3 #3      C5    20   20    1    0     115.755    113.313      2.442      0.064      0.502
 C2   C3 #3      C6    20   20    1    0     108.750    113.313     -4.563      0.236      0.502
 C4   C3 #3      C5    20   20    1    0     120.068    113.313      6.755      0.479      0.502
 C4   C3 #3      C6    20   20    1    0     113.502    113.313      0.189      0.000      0.502
 C5   C3 #3      C6     1   20    1    0     112.483    113.131     -0.648      0.009      0.943
 O1   C4 #4      C3     6   20   20    4      90.656     93.413     -2.757      0.243      1.433
 O1   C4 #4      H41    6   20    5    0     110.627    111.352     -0.725      0.009      0.818
 O1   C4 #4      H42    6   20    5    0     110.563    111.352     -0.789      0.011      0.818
 C3   C4 #4      H41   20   20    5    0     117.227    113.940      3.287      0.131      0.564
 C3   C4 #4      H42   20   20    5    0     117.299    113.940      3.359      0.136      0.564
 H41  C4 #4      H42    5   20    5    0     108.989    109.107     -0.118      0.000      0.439
 C3   C5 #5      N7    20    1    8    0     113.749    109.353      4.396      0.458      1.116
 C3   C5 #5      H51   20    1    5    0     108.770    111.000     -2.230      0.078      0.706
 C3   C5 #5      H52   20    1    5    0     109.649    111.000     -1.351      0.029      0.706
 N7   C5 #5      H51    8    1    5    0     111.956    110.297      1.659      0.039      0.653
 N7   C5 #5      H52    8    1    5    0     108.878    110.297     -1.419      0.029      0.653
 H51  C5 #5      H52    5    1    5    0     103.316    108.836     -5.520      0.358      0.516
 C3   C6 #6      N12   20    1    8    0     115.729    109.353      6.376      0.950      1.116
 C3   C6 #6      H61   20    1    5    0     110.969    111.000     -0.031      0.000      0.706
 C3   C6 #6      H62   20    1    5    0     106.020    111.000     -4.980      0.397      0.706
 N12  C6 #6      H61    8    1    5    0     110.178    110.297     -0.119      0.000      0.653
 N12  C6 #6      H62    8    1    5    0     107.596    110.297     -2.701      0.106      0.653
 H61  C6 #6      H62    5    1    5    0     105.724    108.836     -3.112      0.112      0.516
 C5   N7 #7      C8     1    8    1    0     112.531    107.018      5.513      0.698      1.090
 C5   N7 #7      N9     1    8   45    0     115.988    110.149      5.839      0.908      1.266
 C8   N7 #7      N9     1    8   45    0     115.800    110.149      5.651      0.851      1.266
 N7   C8 #8      H81    8    1    5    0     111.787    110.297      1.490      0.031      0.653
 N7   C8 #8      H82    8    1    5    0     110.952    110.297      0.655      0.006      0.653
 N7   C8 #8      H83    8    1    5    0     111.542    110.297      1.245      0.022      0.653
 H81  C8 #8      H82    5    1    5    0     107.861    108.836     -0.975      0.011      0.516
 H81  C8 #8      H83    5    1    5    0     108.731    108.836     -0.105      0.000      0.516
 H82  C8 #8      H83    5    1    5    0     105.713    108.836     -3.123      0.113      0.516
 N7   N9 #9      O10    8   45   32    0     116.175    115.695      0.480      0.008      1.515
 N7   N9 #9      O11    8   45   32    0     117.194    115.695      1.499      0.074      1.515
 O10  N9 #9      O11   32   45   32    0     126.602    128.036     -1.434      0.067      1.467
 C6   N12 #12    C13    1    8    1    0     109.436    107.018      2.418      0.137      1.090
 C6   N12 #12    N14    1    8   45    0     113.546    110.149      3.397      0.313      1.266
 C13  N12 #12    N14    1    8   45    0     113.590    110.149      3.441      0.321      1.266
 N12  C13 #13    H131   8    1    5    0     112.646    110.297      2.349      0.078      0.653
 N12  C13 #13    H132   8    1    5    0     110.359    110.297      0.062      0.000      0.653
 N12  C13 #13    H133   8    1    5    0     111.039    110.297      0.742      0.008      0.653
 H131 C13 #13    H132   5    1    5    0     107.987    108.836     -0.849      0.008      0.516
 H131 C13 #13    H133   5    1    5    0     108.723    108.836     -0.113      0.000      0.516
 H132 C13 #13    H133   5    1    5    0     105.808    108.836     -3.028      0.106      0.516
 N12  N14 #14    O15    8   45   32    0     117.835    115.695      2.140      0.150      1.515
 N12  N14 #14    O16    8   45   32    0     114.966    115.695     -0.729      0.018      1.515
 O15  N14 #14    O16   32   45   32    0     127.187    128.036     -0.849      0.023      1.467

     TOTAL ANGLE STRAIN ENERGY =     9.9819


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C4    20    6   20    4      89.868      0.768      0.018      0.026      0.739
 C4   O1 #1      C2    20    6   20    4      89.868      0.768      0.021      0.030      0.739
 O1   C2 #2      C3     6   20   20    4      90.670     -2.743      0.018     -0.104      0.823
 C3   C2 #2      O1    20   20    6    4      90.670     -2.743      0.029     -0.080      0.396
 O1   C2 #2      H21    6   20    5    0     109.985     -1.367      0.018     -0.020      0.312
 H21  C2 #2      O1     5   20    6    0     109.985     -1.367      0.001      0.000      0.051
 O1   C2 #2      H22    6   20    5    0     111.727      0.375      0.018      0.005      0.312
 H22  C2 #2      O1     5   20    6    0     111.727      0.375      0.001      0.000      0.051
 C3   C2 #2      H21   20   20    5    0     118.045      4.105      0.029      0.024      0.079
 H21  C2 #2      C3     5   20   20    0     118.045      4.105      0.001      0.001      0.101
 C3   C2 #2      H22   20   20    5    0     116.548      2.608      0.029      0.015      0.079
 H22  C2 #2      C3     5   20   20    0     116.548      2.608      0.001      0.001      0.101
 H21  C2 #2      H22    5   20    5    0     108.560     -0.547      0.001      0.000      0.182
 H22  C2 #2      H21    5   20    5    0     108.560     -0.547      0.001      0.000      0.182
 C2   C3 #3      C4    20   20   20    4      82.596     -7.698      0.029     -0.161      0.283
 C4   C3 #3      C2    20   20   20    4      82.596     -7.698      0.027     -0.150      0.283
 C2   C3 #3      C5    20   20    1    0     115.755      2.442      0.029      0.001      0.004
 C5   C3 #3      C2     1   20   20    0     115.755      2.442      0.035      0.038      0.179
 C2   C3 #3      C6    20   20    1    0     108.750     -4.563      0.029     -0.001      0.004
 C6   C3 #3      C2     1   20   20    0     108.750     -4.563      0.049     -0.101      0.179
 C4   C3 #3      C5    20   20    1    0     120.068      6.755      0.027      0.002      0.004
 C5   C3 #3      C4     1   20   20    0     120.068      6.755      0.035      0.106      0.179
 C4   C3 #3      C6    20   20    1    0     113.502      0.189      0.027      0.000      0.004
 C6   C3 #3      C4     1   20   20    0     113.502      0.189      0.049      0.004      0.179
 C5   C3 #3      C6     1   20    1    0     112.483     -0.648      0.035     -0.017      0.300
 C6   C3 #3      C5     1   20    1    0     112.483     -0.648      0.049     -0.024      0.300
 O1   C4 #4      C3     6   20   20    4      90.656     -2.757      0.021     -0.118      0.823
 C3   C4 #4      O1    20   20    6    4      90.656     -2.757      0.027     -0.075      0.396
 O1   C4 #4      H41    6   20    5    0     110.627     -0.725      0.021     -0.012      0.312
 H41  C4 #4      O1     5   20    6    0     110.627     -0.725     -0.001      0.000      0.051
 O1   C4 #4      H42    6   20    5    0     110.563     -0.789      0.021     -0.013      0.312
 H42  C4 #4      O1     5   20    6    0     110.563     -0.789      0.001      0.000      0.051
 C3   C4 #4      H41   20   20    5    0     117.227      3.287      0.027      0.018      0.079
 H41  C4 #4      C3     5   20   20    0     117.227      3.287     -0.001     -0.001      0.101
 C3   C4 #4      H42   20   20    5    0     117.299      3.359      0.027      0.018      0.079
 H42  C4 #4      C3     5   20   20    0     117.299      3.359      0.001      0.001      0.101
 H41  C4 #4      H42    5   20    5    0     108.989     -0.118     -0.001      0.000      0.182
 H42  C4 #4      H41    5   20    5    0     108.989     -0.118      0.001      0.000      0.182
 C3   C5 #5      N7    20    1    8    0     113.749      4.396      0.035      0.115      0.300
 N7   C5 #5      C3     8    1   20    0     113.749      4.396      0.021      0.069      0.300
 C3   C5 #5      H51   20    1    5    0     108.770     -2.230      0.035     -0.064      0.327
 H51  C5 #5      C3     5    1   20    0     108.770     -2.230      0.006     -0.002      0.069
 C3   C5 #5      H52   20    1    5    0     109.649     -1.351      0.035     -0.039      0.327
 H52  C5 #5      C3     5    1   20    0     109.649     -1.351      0.004     -0.001      0.069
 N7   C5 #5      H51    8    1    5    0     111.956      1.659      0.021      0.031      0.358
 H51  C5 #5      N7     5    1    8    0     111.956      1.659      0.006      0.001      0.027
 N7   C5 #5      H52    8    1    5    0     108.878     -1.419      0.021     -0.027      0.358
 H52  C5 #5      N7     5    1    8    0     108.878     -1.419      0.004      0.000      0.027
 H51  C5 #5      H52    5    1    5    0     103.316     -5.520      0.006     -0.009      0.115
 H52  C5 #5      H51    5    1    5    0     103.316     -5.520      0.004     -0.006      0.115
 C3   C6 #6      N12   20    1    8    0     115.729      6.376      0.049      0.236      0.300
 N12  C6 #6      C3     8    1   20    0     115.729      6.376      0.031      0.147      0.300
 C3   C6 #6      H61   20    1    5    0     110.969     -0.031      0.049     -0.001      0.327
 H61  C6 #6      C3     5    1   20    0     110.969     -0.031      0.007      0.000      0.069
 C3   C6 #6      H62   20    1    5    0     106.020     -4.980      0.049     -0.201      0.327
 H62  C6 #6      C3     5    1   20    0     106.020     -4.980      0.007     -0.006      0.069
 N12  C6 #6      H61    8    1    5    0     110.178     -0.119      0.031     -0.003      0.358
 H61  C6 #6      N12    5    1    8    0     110.178     -0.119      0.007      0.000      0.027
 N12  C6 #6      H62    8    1    5    0     107.596     -2.701      0.031     -0.075      0.358
 H62  C6 #6      N12    5    1    8    0     107.596     -2.701      0.007     -0.001      0.027
 H61  C6 #6      H62    5    1    5    0     105.724     -3.112      0.007     -0.006      0.115
 H62  C6 #6      H61    5    1    5    0     105.724     -3.112      0.007     -0.006      0.115
 C5   N7 #7      C8     1    8    1    0     112.531      5.513      0.021      0.090      0.312
 C8   N7 #7      C5     1    8    1    0     112.531      5.513      0.010      0.041      0.312
 C5   N7 #7      N9     1    8   45    0     115.988      5.839      0.021      0.091      0.300
 N9   N7 #7      C5    45    8    1    0     115.988      5.839      0.023      0.103      0.300
 C8   N7 #7      N9     1    8   45    0     115.800      5.651      0.010      0.040      0.300
 N9   N7 #7      C8    45    8    1    0     115.800      5.651      0.023      0.099      0.300
 N7   C8 #8      H81    8    1    5    0     111.787      1.490      0.010      0.013      0.358
 H81  C8 #8      N7     5    1    8    0     111.787      1.490      0.003      0.000      0.027
 N7   C8 #8      H82    8    1    5    0     110.952      0.655      0.010      0.006      0.358
 H82  C8 #8      N7     5    1    8    0     110.952      0.655      0.003      0.000      0.027
 N7   C8 #8      H83    8    1    5    0     111.542      1.245      0.010      0.011      0.358
 H83  C8 #8      N7     5    1    8    0     111.542      1.245      0.003      0.000      0.027
 H81  C8 #8      H82    5    1    5    0     107.861     -0.975      0.003     -0.001      0.115
 H82  C8 #8      H81    5    1    5    0     107.861     -0.975      0.003     -0.001      0.115
 H81  C8 #8      H83    5    1    5    0     108.731     -0.105      0.003      0.000      0.115
 H83  C8 #8      H81    5    1    5    0     108.731     -0.105      0.003      0.000      0.115
 H82  C8 #8      H83    5    1    5    0     105.713     -3.123      0.003     -0.003      0.115
 H83  C8 #8      H82    5    1    5    0     105.713     -3.123      0.003     -0.003      0.115
 N7   N9 #9      O10    8   45   32    0     116.175      0.480      0.023      0.008      0.300
 O10  N9 #9      N7    32   45    8    0     116.175      0.480      0.001      0.000      0.300
 N7   N9 #9      O11    8   45   32    0     117.194      1.499      0.023      0.026      0.300
 O11  N9 #9      N7    32   45    8    0     117.194      1.499      0.000      0.000      0.300
 O10  N9 #9      O11   32   45   32    0     126.602     -1.434      0.001     -0.001      0.300
 O11  N9 #9      O10   32   45   32    0     126.602     -1.434      0.000      0.000      0.300
 C6   N12 #12    C13    1    8    1    0     109.436      2.418      0.031      0.058      0.312
 C13  N12 #12    C6     1    8    1    0     109.436      2.418      0.017      0.032      0.312
 C6   N12 #12    N14    1    8   45    0     113.546      3.397      0.031      0.079      0.300
 N14  N12 #12    C6    45    8    1    0     113.546      3.397      0.023      0.058      0.300
 C13  N12 #12    N14    1    8   45    0     113.590      3.441      0.017      0.044      0.300
 N14  N12 #12    C13   45    8    1    0     113.590      3.441      0.023      0.059      0.300
 N12  C13 #13    H131   8    1    5    0     112.646      2.349      0.017      0.035      0.358
 H131 C13 #13    N12    5    1    8    0     112.646      2.349      0.004      0.001      0.027
 N12  C13 #13    H132   8    1    5    0     110.359      0.062      0.017      0.001      0.358
 H132 C13 #13    N12    5    1    8    0     110.359      0.062      0.003      0.000      0.027
 N12  C13 #13    H133   8    1    5    0     111.039      0.742      0.017      0.011      0.358
 H133 C13 #13    N12    5    1    8    0     111.039      0.742      0.004      0.000      0.027
 H131 C13 #13    H132   5    1    5    0     107.987     -0.849      0.004     -0.001      0.115
 H132 C13 #13    H131   5    1    5    0     107.987     -0.849      0.003     -0.001      0.115
 H131 C13 #13    H133   5    1    5    0     108.723     -0.113      0.004      0.000      0.115
 H133 C13 #13    H131   5    1    5    0     108.723     -0.113      0.004      0.000      0.115
 H132 C13 #13    H133   5    1    5    0     105.808     -3.028      0.003     -0.003      0.115
 H133 C13 #13    H132   5    1    5    0     105.808     -3.028      0.004     -0.003      0.115
 N12  N14 #14    O15    8   45   32    0     117.835      2.140      0.023      0.036      0.300
 O15  N14 #14    N12   32   45    8    0     117.835      2.140     -0.001     -0.001      0.300
 N12  N14 #14    O16    8   45   32    0     114.966     -0.729      0.023     -0.012      0.300
 O16  N14 #14    N12   32   45    8    0     114.966     -0.729      0.000      0.000      0.300
 O15  N14 #14    O16   32   45   32    0     127.187     -0.849     -0.001      0.001      0.300
 O16  N14 #14    O15   32   45   32    0     127.187     -0.849      0.000      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4770


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C5   N7   C8   N9 #9          1  8  1 45        38.152       0.000      0.000
 C5   N7   N9   C8 #8          1  8 45  1       -39.404       0.000      0.000
 C8   N7   N9   C5 #5          1  8 45  1        39.329       0.000      0.000
 N7   N9   O10  O11 #11        8 45 32 32         1.632       0.009      0.150
 N7   N9   O11  O10 #10        8 45 32 32        -1.647       0.009      0.150
 O10  N9   O11  N7 #7         32 45 32  8         1.825       0.011      0.150
 C6   N12  C13  N14 #14        1  8  1 45       -46.192       0.000      0.000
 C6   N12  N14  C13 #13        1  8 45  1        47.932       0.000      0.000
 C13  N12  N14  C6 #6          1  8 45  1       -47.953       0.000      0.000
 N12  N14  O15  O16 #16        8 45 32 32         1.078       0.004      0.150
 N12  N14  O16  O15 #15        8 45 32 32        -1.052       0.004      0.150
 O15  N14  O16  N12 #12       32 45 32  8         1.197       0.005      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0408


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #2      C3 #3      C4        6  20  20  20     4      18.148     0.000   0.000   0.000   0.000
 O1   C2 #2      C3 #3      C5        6  20  20   1     0     138.034     0.159   0.000   0.000   0.200
 O1   C2 #2      C3 #3      C6        6  20  20   1     0     -94.221     0.122   0.000   0.000   0.200
 O1   C4 #4      C3 #3      C2        6  20  20  20     4     -18.116     0.000   0.000   0.000   0.000
 O1   C4 #4      C3 #3      C5        6  20  20   1     0    -133.652     0.176   0.000   0.000   0.200
 O1   C4 #4      C3 #3      C6        6  20  20   1     0      89.159     0.096   0.000   0.000   0.200
 C2   O1 #1      C4 #4      C3       20   6  20  20     4      19.298     0.000   0.000   0.000   0.000
 C2   O1 #1      C4 #4      H41      20   6  20   5     0     138.849    -0.061   0.000   0.000  -0.079
 C2   O1 #1      C4 #4      H42      20   6  20   5     0    -100.318    -0.060   0.000   0.000  -0.079
 C2   C3 #3      C4 #4      H41      20  20  20   5     0    -131.825     0.269  -0.057   0.000   0.307
 C2   C3 #3      C4 #4      H42      20  20  20   5     0      95.537     0.172  -0.057   0.000   0.307
 C2   C3 #3      C5 #5      N7       20  20   1   8     0     -49.875     0.024   0.000   0.000   0.350
 C2   C3 #3      C5 #5      H51      20  20   1   5     0      75.643     0.057   0.000   0.000   0.361
 C2   C3 #3      C5 #5      H52      20  20   1   5     0    -172.046     0.015   0.000   0.000   0.361
 C2   C3 #3      C6 #6      N12      20  20   1   8     0    -175.719     0.004   0.000   0.000   0.350
 C2   C3 #3      C6 #6      H61      20  20   1   5     0      57.787     0.001   0.000   0.000   0.361
 C2   C3 #3      C6 #6      H62      20  20   1   5     0     -56.543     0.003   0.000   0.000   0.361
 C3   C2 #2      O1 #1      C4       20  20   6  20     4     -19.273     0.000   0.000   0.000   0.000
 C3   C5 #5      N7 #7      C8       20   1   8   1     0    -108.662     0.188   0.000  -0.300   0.500
 C3   C5 #5      N7 #7      N9       20   1   8  45     0     114.751     0.243   0.000  -0.300   0.500
 C3   C6 #6      N12 #12    C13      20   1   8   1     0     159.225     0.096   0.000  -0.300   0.500
 C3   C6 #6      N12 #12    N14      20   1   8  45     0     -72.701    -0.220   0.000  -0.300   0.500
 C4   O1 #1      C2 #2      H21      20   6  20   5     0     101.030    -0.061   0.000   0.000  -0.079
 C4   O1 #1      C2 #2      H22      20   6  20   5     0    -138.338    -0.062   0.000   0.000  -0.079
 C4   C3 #3      C2 #2      H21      20  20  20   5     0     -95.025     0.167  -0.057   0.000   0.307
 C4   C3 #3      C2 #2      H22      20  20  20   5     0     132.962     0.264  -0.057   0.000   0.307
 C4   C3 #3      C5 #5      N7       20  20   1   8     0      46.670     0.041   0.000   0.000   0.350
 C4   C3 #3      C5 #5      H51      20  20   1   5     0     172.188     0.015   0.000   0.000   0.361
 C4   C3 #3      C5 #5      H52      20  20   1   5     0     -75.501     0.056   0.000   0.000   0.361
 C4   C3 #3      C6 #6      N12      20  20   1   8     0      94.325     0.214   0.000   0.000   0.350
 C4   C3 #3      C6 #6      H61      20  20   1   5     0     -32.169     0.160   0.000   0.000   0.361
 C4   C3 #3      C6 #6      H62      20  20   1   5     0    -146.498     0.213   0.000   0.000   0.361
 C5   C3 #3      C2 #2      H21       1  20  20   5     0      24.861     0.298   0.067   0.081   0.347
 C5   C3 #3      C2 #2      H22       1  20  20   5     0    -107.152     0.407   0.067   0.081   0.347
 C5   C3 #3      C4 #4      H41       1  20  20   5     0     112.639     0.424   0.067   0.081   0.347
 C5   C3 #3      C4 #4      H42       1  20  20   5     0     -19.999     0.335   0.067   0.081   0.347
 C5   C3 #3      C6 #6      N12       1  20   1   8     0     -46.142     0.044   0.000   0.000   0.350
 C5   C3 #3      C6 #6      H61       1  20   1   5     0    -172.636     0.013   0.000   0.000   0.350
 C5   C3 #3      C6 #6      H62       1  20   1   5     0      73.034     0.039   0.000   0.000   0.350
 C5   N7 #7      C8 #8      H81       1   8   1   5     0     -72.234    -0.037   0.393  -0.385   0.562
 C5   N7 #7      C8 #8      H82       1   8   1   5     0      48.212     0.165   0.393  -0.385   0.562
 C5   N7 #7      C8 #8      H83       1   8   1   5     0     165.788     0.057   0.393  -0.385   0.562
 C5   N7 #7      N9 #9      O10       1   8  45  32     0     -34.217     1.138   0.000   3.600   0.000
 C5   N7 #7      N9 #9      O11       1   8  45  32     0     147.618     1.033   0.000   3.600   0.000
 C6   C3 #3      C2 #2      H21       1  20  20   5     0     152.607     0.171   0.067   0.081   0.347
 C6   C3 #3      C2 #2      H22       1  20  20   5     0      20.593     0.330   0.067   0.081   0.347
 C6   C3 #3      C4 #4      H41       1  20  20   5     0     -24.550     0.300   0.067   0.081   0.347
 C6   C3 #3      C4 #4      H42       1  20  20   5     0    -157.188     0.125   0.067   0.081   0.347
 C6   C3 #3      C5 #5      N7        1  20   1   8     0    -175.744     0.004   0.000   0.000   0.350
 C6   C3 #3      C5 #5      H51       1  20   1   5     0     -50.226     0.022   0.000   0.000   0.350
 C6   C3 #3      C5 #5      H52       1  20   1   5     0      62.086     0.001   0.000   0.000   0.350
 C6   N12 #12    C13 #13    H131      1   8   1   5     0      60.118     0.005   0.393  -0.385   0.562
 C6   N12 #12    C13 #13    H132      1   8   1   5     0     -60.660     0.000   0.393  -0.385   0.562
 C6   N12 #12    C13 #13    H133      1   8   1   5     0    -177.665     0.002   0.393  -0.385   0.562
 C6   N12 #12    N14 #14    O15       1   8  45  32     0    -107.784     3.264   0.000   3.600   0.000
 C6   N12 #12    N14 #14    O16       1   8  45  32     0      73.406     3.306   0.000   3.600   0.000
 C8   N7 #7      C5 #5      H51       1   8   1   5     0     127.531     0.375   0.393  -0.385   0.562
 C8   N7 #7      C5 #5      H52       1   8   1   5     0      13.934     0.855   0.393  -0.385   0.562
 C8   N7 #7      N9 #9      O10       1   8  45  32     0    -169.383     0.122   0.000   3.600   0.000
 C8   N7 #7      N9 #9      O11       1   8  45  32     0      12.453     0.167   0.000   3.600   0.000
 N9   N7 #7      C5 #5      H51      45   8   1   5     0      -9.057     0.465   0.000  -0.300   0.500
 N9   N7 #7      C5 #5      H52      45   8   1   5     0    -122.654     0.285   0.000  -0.300   0.500
 N9   N7 #7      C8 #8      H81      45   8   1   5     0      64.440    -0.237   0.000  -0.300   0.500
 N9   N7 #7      C8 #8      H82      45   8   1   5     0    -175.114     0.006   0.000  -0.300   0.500
 N9   N7 #7      C8 #8      H83      45   8   1   5     0     -57.538    -0.211   0.000  -0.300   0.500
 C13  N12 #12    C6 #6      H61       1   8   1   5     0     -73.883    -0.033   0.393  -0.385   0.562
 C13  N12 #12    C6 #6      H62       1   8   1   5     0      40.916     0.309   0.393  -0.385   0.562
 C13  N12 #12    N14 #14    O15       1   8  45  32     0      18.116     0.348   0.000   3.600   0.000
 C13  N12 #12    N14 #14    O16       1   8  45  32     0    -160.694     0.393   0.000   3.600   0.000
 N14  N12 #12    C6 #6      H61      45   8   1   5     0      54.192    -0.186   0.000  -0.300   0.500
 N14  N12 #12    C6 #6      H62      45   8   1   5     0     168.991     0.029   0.000  -0.300   0.500
 N14  N12 #12    C13 #13    H131     45   8   1   5     0     -67.932    -0.236   0.000  -0.300   0.500
 N14  N12 #12    C13 #13    H132     45   8   1   5     0     171.290     0.019   0.000  -0.300   0.500
 N14  N12 #12    C13 #13    H133     45   8   1   5     0      54.285    -0.187   0.000  -0.300   0.500

   TOTAL TORSION STRAIN ENERGY =    16.0219


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -64.066    30.715    68.999   -38.284  -107.234    12.453

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      O1 #1       3.470   -0.041    0.193   -0.234   -9.854  3.771  0.068 
 C6 #6      O1 #1       2.979    0.498    1.125   -0.627  -11.451  3.771  0.068 
 N7 #7      O1 #1       3.788   -0.069    0.078   -0.147   23.787  3.827  0.069 
 N7 #7      C2 #2       3.037    0.871    1.681   -0.810  -11.088  3.984  0.070 
 N7 #7      C4 #4       3.099    0.652    1.364   -0.712  -10.872  3.984  0.070 
 N7 #7      C6 #6       3.893   -0.069    0.094   -0.162   -9.089  3.984  0.070 
 C8 #8      C2 #2       4.229   -0.058    0.027   -0.085    5.404  3.938  0.068 
 C8 #8      C3 #3       3.471    0.015    0.324   -0.308    0.000  3.938  0.068 
 C8 #8      C4 #4       3.624   -0.041    0.192   -0.233    6.293  3.938  0.068 
 N9 #9      C2 #2       3.615   -0.028    0.236   -0.263   24.141  3.984  0.070 
 N9 #9      C3 #3       3.502    0.021    0.345   -0.324    0.000  3.984  0.070 
 N9 #9      C4 #4       4.266   -0.060    0.029   -0.089   20.498  3.984  0.070 
 O10 #10    C2 #2       3.329    0.025    0.349   -0.324  -13.180  3.795  0.069 
 O10 #10    C3 #3       3.507   -0.045    0.186   -0.231    0.000  3.795  0.069 
 O10 #10    C5 #5       2.676    2.251    3.569   -1.318  -12.826  3.795  0.069 
 O10 #10    C8 #8       3.518   -0.048    0.179   -0.226   -9.799  3.795  0.069 
 O11 #11    C5 #5       3.480   -0.038    0.205   -0.243   -9.907  3.795  0.069 
 O11 #11    C8 #8       2.603    3.030    4.604   -1.573  -13.182  3.795  0.069 
 N12 #12    O1 #1       4.244   -0.052    0.018   -0.070   21.262  3.827  0.069 
 N12 #12    C2 #2       3.891   -0.069    0.094   -0.163   -8.686  3.984  0.070 
 N12 #12    C4 #4       3.468    0.042    0.387   -0.344   -9.731  3.984  0.070 
 N12 #12    C5 #5       2.988    1.088    1.987   -0.899  -11.797  3.984  0.070 
 N12 #12    N7 #7       4.416   -0.057    0.022   -0.079   21.126  4.028  0.072 
 C13 #13    C3 #3       3.806   -0.065    0.104   -0.169    0.000  3.938  0.068 
 C13 #13    C5 #5       4.203   -0.059    0.029   -0.088    5.692  3.938  0.068 
 N14 #14    C2 #2       4.525   -0.047    0.013   -0.060   19.336  3.984  0.070 
 N14 #14    C3 #3       3.136    0.542    1.201   -0.659    0.000  3.984  0.070 
 N14 #14    C4 #4       3.441    0.062    0.424   -0.362   25.339  3.984  0.070 
 N14 #14    C5 #5       3.636   -0.034    0.219   -0.253   25.128  3.984  0.070 
 O15 #15    C3 #3       4.206   -0.052    0.018   -0.070    0.000  3.795  0.069 
 O15 #15    C4 #4       4.363   -0.044    0.011   -0.055  -10.091  3.795  0.069 
 O15 #15    C6 #6       3.229    0.104    0.499   -0.395  -10.663  3.795  0.069 
 O15 #15    C13 #13     2.584    3.256    4.901   -1.645  -13.273  3.795  0.069 
 O16 #16    C3 #3       3.011    0.473    1.093   -0.620    0.000  3.795  0.069 
 O16 #16    C4 #4       3.007    0.481    1.106   -0.625  -14.567  3.795  0.069 
 O16 #16    C5 #5       3.283    0.056    0.411   -0.354  -13.987  3.795  0.069 
 O16 #16    C6 #6       2.905    0.813    1.592   -0.780  -11.832  3.795  0.069 
 O16 #16    N7 #7       4.260   -0.053    0.019   -0.072   21.352  3.850  0.070 
 O16 #16    C8 #8       4.199   -0.053    0.018   -0.071  -10.973  3.795  0.069 
 O16 #16    C13 #13     3.476   -0.038    0.207   -0.244   -9.916  3.795  0.069 
 H21 #17    C4 #4       2.657    0.535    0.935   -0.400    0.000  3.599  0.028 
 H21 #17    C5 #5       2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H21 #17    C6 #6       3.495   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H21 #17    N7 #7       2.704    0.537    0.935   -0.398    0.000  3.667  0.028 
 H21 #17    N9 #9       2.980    0.124    0.337   -0.213    0.000  3.667  0.028 
 H21 #17    O10 #10     2.707    0.189    0.474   -0.285    0.000  3.368  0.034 
 H22 #18    C4 #4       2.965    0.096    0.294   -0.198    0.000  3.599  0.028 
 H22 #18    C5 #5       3.323   -0.018    0.076   -0.095    0.000  3.599  0.028 
 H22 #18    C6 #6       2.626    0.618    1.049   -0.431    0.000  3.599  0.028 
 H22 #18    N7 #7       3.917   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H22 #18    O10 #10     3.696   -0.027    0.010   -0.037    0.000  3.368  0.034 
 H41 #19    C2 #2       2.959    0.100    0.300   -0.200    0.000  3.599  0.028 
 H41 #19    C5 #5       3.419   -0.025    0.054   -0.078    0.000  3.599  0.028 
 H41 #19    C6 #6       2.756    0.328    0.644   -0.316    0.000  3.599  0.028 
 H41 #19    N12 #12     3.343   -0.013    0.088   -0.101    0.000  3.667  0.028 
 H41 #19    N14 #14     2.939    0.160    0.393   -0.233    0.000  3.667  0.028 
 H41 #19    O15 #15     3.656   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H41 #19    O16 #16     2.543    0.490    0.914   -0.425    0.000  3.368  0.034 
 H42 #20    C2 #2       2.656    0.538    0.939   -0.401    0.000  3.599  0.028 
 H42 #20    C5 #5       2.876    0.170    0.410   -0.241    0.000  3.599  0.028 
 H42 #20    C6 #6       3.561   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H42 #20    N7 #7       2.786    0.364    0.692   -0.329    0.000  3.667  0.028 
 H42 #20    C8 #8       2.995    0.076    0.262   -0.185    0.000  3.599  0.028 
 H42 #20    O16 #16     3.408   -0.034    0.030   -0.064    0.000  3.368  0.034 
 H42 #20    H21 #17     2.856   -0.020    0.035   -0.056    0.000  2.970  0.022 
 H51 #21    C2 #2       2.986    0.082    0.270   -0.189    0.000  3.599  0.028 
 H51 #21    C4 #4       3.577   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H51 #21    C6 #6       2.723    0.389    0.731   -0.342    0.000  3.599  0.028 
 H51 #21    C8 #8       3.240   -0.007    0.104   -0.111    0.000  3.599  0.028 
 H51 #21    N9 #9       2.504    1.272    1.921   -0.649    0.000  3.667  0.028 
 H51 #21    O10 #10     2.346    1.285    1.996   -0.712    0.000  3.368  0.034 
 H51 #21    O11 #11     3.608   -0.030    0.014   -0.044    0.000  3.368  0.034 
 H51 #21    N12 #12     3.095    0.053    0.220   -0.167    0.000  3.667  0.028 
 H52 #22    C2 #2       3.546   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H52 #22    C4 #4       3.065    0.041    0.201   -0.160    0.000  3.599  0.028 
 H52 #22    C6 #6       2.828    0.224    0.493   -0.268    0.000  3.599  0.028 
 H52 #22    C8 #8       2.424    1.482    2.200   -0.718    0.000  3.599  0.028 
 H52 #22    N9 #9       3.150    0.030    0.179   -0.149    0.000  3.667  0.028 
 H52 #22    O10 #10     3.592   -0.030    0.015   -0.045    0.000  3.368  0.034 
 H52 #22    N12 #12     2.682    0.593    1.012   -0.419    0.000  3.667  0.028 
 H52 #22    N14 #14     3.096    0.053    0.220   -0.167    0.000  3.667  0.028 
 H52 #22    O16 #16     2.605    0.349    0.714   -0.364    0.000  3.368  0.034 
 H61 #23    O1 #1       2.771    0.093    0.324   -0.231    0.000  3.325  0.035 
 H61 #23    C2 #2       2.756    0.329    0.645   -0.316    0.000  3.599  0.028 
 H61 #23    C4 #4       2.682    0.475    0.852   -0.377    0.000  3.599  0.028 
 H61 #23    C5 #5       3.521   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H61 #23    C13 #13     2.776    0.296    0.598   -0.302    0.000  3.599  0.028 
 H61 #23    N14 #14     2.638    0.722    1.188   -0.466    0.000  3.667  0.028 
 H61 #23    O15 #15     3.137   -0.025    0.084   -0.109    0.000  3.368  0.034 
 H61 #23    O16 #16     3.265   -0.033    0.051   -0.084    0.000  3.368  0.034 
 H61 #23    H22 #18     2.705   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H61 #23    H41 #19     2.567    0.018    0.130   -0.111    0.000  2.970  0.022 
 H62 #24    O1 #1       3.500   -0.032    0.018   -0.050    0.000  3.325  0.035 
 H62 #24    C2 #2       2.669    0.506    0.894   -0.389    0.000  3.599  0.028 
 H62 #24    C4 #4       3.434   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H62 #24    C5 #5       2.871    0.176    0.419   -0.244    0.000  3.599  0.028 
 H62 #24    C13 #13     2.475    1.200    1.829   -0.629    0.000  3.599  0.028 
 H62 #24    N14 #14     3.302   -0.007    0.103   -0.110    0.000  3.667  0.028 
 H62 #24    H22 #18     2.390    0.115    0.292   -0.177    0.000  2.970  0.022 
 H62 #24    H51 #21     2.604    0.008    0.110   -0.102    0.000  2.970  0.022 
 H81 #25    C5 #5       2.820    0.234    0.508   -0.273    0.000  3.599  0.028 
 H81 #25    N9 #9       2.754    0.424    0.778   -0.354    0.000  3.667  0.028 
 H81 #25    O11 #11     2.749    0.142    0.400   -0.258    0.000  3.368  0.034 
 H81 #25    H52 #22     2.511    0.039    0.168   -0.129    0.000  2.970  0.022 
 H82 #26    C3 #3       3.303   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H82 #26    C4 #4       3.121    0.021    0.163   -0.142    0.000  3.599  0.028 
 H82 #26    C5 #5       2.623    0.626    1.060   -0.434    0.000  3.599  0.028 
 H82 #26    N9 #9       3.339   -0.013    0.089   -0.102    0.000  3.667  0.028 
 H82 #26    O11 #11     3.675   -0.028    0.011   -0.039    0.000  3.368  0.034 
 H82 #26    O16 #16     3.418   -0.034    0.028   -0.063    0.000  3.368  0.034 
 H82 #26    H42 #20     2.447    0.073    0.225   -0.152    0.000  2.970  0.022 
 H82 #26    H52 #22     2.365    0.139    0.328   -0.189    0.000  2.970  0.022 
 H83 #27    C5 #5       3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H83 #27    N9 #9       2.701    0.543    0.943   -0.401    0.000  3.667  0.028 
 H83 #27    O11 #11     2.495    0.630    1.111   -0.481    0.000  3.368  0.034 
 H131 #28   C6 #6       2.692    0.453    0.821   -0.368    0.000  3.599  0.028 
 H131 #28   N14 #14     2.762    0.408    0.755   -0.347    0.000  3.667  0.028 
 H131 #28   O15 #15     2.582    0.397    0.783   -0.386    0.000  3.368  0.034 
 H131 #28   H61 #23     2.615    0.006    0.104   -0.099    0.000  2.970  0.022 
 H131 #28   H62 #24     2.767   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H132 #29   C6 #6       2.662    0.522    0.917   -0.395    0.000  3.599  0.028 
 H132 #29   N14 #14     3.316   -0.009    0.097   -0.107    0.000  3.667  0.028 
 H132 #29   O15 #15     3.669   -0.028    0.011   -0.039    0.000  3.368  0.034 
 H132 #29   H62 #24     2.262    0.273    0.525   -0.252    0.000  2.970  0.022 
 H133 #30   C6 #6       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H133 #30   N14 #14     2.639    0.719    1.184   -0.465    0.000  3.667  0.028 
 H133 #30   O15 #15     2.614    0.332    0.689   -0.356    0.000  3.368  0.034 
 H133 #30   O16 #16     3.690   -0.027    0.011   -0.038    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUPHEB

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    CL1 #2       12    C1 #3         2    C2 #4         2
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11        1    N1 #12       45
 N2 #13       40    O1 #14       32    O2 #15       32    H1 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H19 #21       5    H29 #22       5    H39 #23       5    H2 #24       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      CL1 #2      CL     C1 #3       C=C    C2 #4       C=C 
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CR     N1 #12      NO2 
 N2 #13      NC=C   O1 #14      O2N    O2 #15      O2N    H1 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H19 #21     HC     H29 #22     HC     H39 #23     HC     H2 #24      HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.331    CL1 #2    -0.177    C1 #3      0.054    C2 #4      0.201
 C3 #5      0.100    C4 #6      0.177    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11     0.230    N1 #12     0.836
 N2 #13    -0.600    O1 #14    -0.520    O2 #15    -0.520    H1 #16     0.150
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.150    H8 #20     0.150
 H19 #21    0.000    H29 #22    0.000    H39 #23    0.000    H2 #24     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    CL1 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    N1 #12     0.000
 N2 #13     0.000    O1 #14     0.000    O2 #15     0.000    H1 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H19 #21    0.000    H29 #22    0.000    H39 #23    0.000    H2 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.37985
 
 Bond Stretching          3.28934
 Angle Bending           12.57942
 Out-of-Plane Bending    -0.16759
 Stretch-Bend            -0.81890
 Bond Torsion
     Rotatable Bonds     11.30736
     Ring Bonds           0.07944
     Total Torsion       11.38681
 Nonbonded
     vdW Repulsion       57.19858
     vdW Attraction     -29.53139
     Net vdW             27.66720
 Electrostatic          -22.55640
 
     RMS gradient =  3.09E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #4         15    2     0      1.785    1.720    0.065     1.036     3.896
 S1 #1      C9 #11        15    1     0      1.811    1.805    0.006     0.007     2.893
 CL1 #2     C4 #6         12   37     0      1.732    1.721    0.011     0.031     3.378
 C1 #3      C2 #4          2    2     0      1.348    1.333    0.015     0.157     9.505
 C1 #3      N1 #12         2   45     0      1.439    1.430    0.009     0.028     4.725
 C1 #3      H1 #16         2    5     0      1.080    1.083   -0.003     0.004     5.170
 C2 #4      N2 #13         2   40     0      1.390    1.370    0.020     0.165     6.110
 C3 #5      C4 #6         37   37     0      1.413    1.374    0.039     0.561     5.573
 C3 #5      C8 #10        37   37     0      1.401    1.374    0.027     0.285     5.573
 C3 #5      N2 #13        37   40     0      1.419    1.398    0.021     0.185     6.168
 C4 #6      C5 #7         37   37     0      1.398    1.374    0.024     0.227     5.573
 C5 #7      C6 #8         37   37     0      1.392    1.374    0.018     0.123     5.573
 C5 #7      H5 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #8      C7 #9         37   37     0      1.392    1.374    0.018     0.123     5.573
 C6 #8      H6 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #9      C8 #10        37   37     0      1.400    1.374    0.026     0.258     5.573
 C7 #9      H7 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C8 #10     H8 #20        37    5     0      1.085    1.084    0.001     0.001     5.306
 C9 #11     H19 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #11     H29 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #11     H39 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 N1 #12     O1 #14        45   32     0      1.239    1.233    0.006     0.021     9.420
 N1 #12     O2 #15        45   32     0      1.237    1.233    0.004     0.011     9.420
 N2 #13     H2 #24        40   28     0      1.029    1.018    0.011     0.054     6.576

      TOTAL BOND STRAIN ENERGY =     3.2893


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C9     2   15    1    0      99.958     97.853      2.105      0.126      1.321
 C2   C1 #3      N1     2    2   45    0     122.612    109.231     13.381      4.249      1.194
 C2   C1 #3      H1     2    2    5    0     126.984    121.004      5.980      0.402      0.535
 N1   C1 #3      H1    45    2    5    0     110.401    107.774      2.627      0.108      0.728
 S1   C2 #4      C1    15    2    2    0     111.797    121.553     -9.756      2.075      0.931
 S1   C2 #4      N2    15    2   40    0     122.651    128.924     -6.273      0.806      0.895
 C1   C2 #4      N2     2    2   40    0     125.392    126.830     -1.438      0.035      0.773
 C4   C3 #5      C8    37   37   37    0     117.351    119.977     -2.626      0.103      0.669
 C4   C3 #5      N2    37   37   40    0     119.321    121.633     -2.312      0.124      1.045
 C8   C3 #5      N2    37   37   40    0     123.270    121.633      1.637      0.061      1.045
 CL1  C4 #6      C3    12   37   37    0     120.706    118.495      2.211      0.100      0.950
 CL1  C4 #6      C5    12   37   37    0     117.770    118.495     -0.725      0.011      0.950
 C3   C4 #6      C5    37   37   37    0     121.524    119.977      1.547      0.035      0.669
 C4   C5 #7      C6    37   37   37    0     119.871    119.977     -0.106      0.000      0.669
 C4   C5 #7      H5    37   37    5    0     120.422    120.571     -0.149      0.000      0.563
 C6   C5 #7      H5    37   37    5    0     119.707    120.571     -0.864      0.009      0.563
 C5   C6 #8      C7    37   37   37    0     119.653    119.977     -0.324      0.002      0.669
 C5   C6 #8      H6    37   37    5    0     120.169    120.571     -0.402      0.002      0.563
 C7   C6 #8      H6    37   37    5    0     120.178    120.571     -0.393      0.002      0.563
 C6   C7 #9      C8    37   37   37    0     120.377    119.977      0.400      0.002      0.669
 C6   C7 #9      H7    37   37    5    0     119.940    120.571     -0.631      0.005      0.563
 C8   C7 #9      H7    37   37    5    0     119.683    120.571     -0.888      0.010      0.563
 C3   C8 #10     C7    37   37   37    0     121.222    119.977      1.245      0.023      0.669
 C3   C8 #10     H8    37   37    5    0     121.149    120.571      0.578      0.004      0.563
 C7   C8 #10     H8    37   37    5    0     117.606    120.571     -2.965      0.111      0.563
 S1   C9 #11     H19   15    1    5    0     108.947    109.609     -0.662      0.006      0.576
 S1   C9 #11     H29   15    1    5    0     110.620    109.609      1.011      0.013      0.576
 S1   C9 #11     H39   15    1    5    0     111.170    109.609      1.561      0.030      0.576
 H19  C9 #11     H29    5    1    5    0     108.400    108.836     -0.436      0.002      0.516
 H19  C9 #11     H39    5    1    5    0     108.164    108.836     -0.672      0.005      0.516
 H29  C9 #11     H39    5    1    5    0     109.462    108.836      0.626      0.004      0.516
 C1   N1 #12     O1     2   45   32    0     119.451    118.082      1.369      0.053      1.294
 C1   N1 #12     O2     2   45   32    0     115.647    118.082     -2.435      0.171      1.294
 O1   N1 #12     O2    32   45   32    0     124.897    128.036     -3.139      0.324      1.467
 C2   N2 #13     C3     2   40   37    0     129.814    117.022     12.792      3.427      1.049
 C2   N2 #13     H2     2   40   28    0     113.897    111.053      2.844      0.133      0.767
 C3   N2 #13     H2    37   40   28    0     109.656    110.288     -0.632      0.006      0.662

     TOTAL ANGLE STRAIN ENERGY =    12.5794


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C9     2   15    1    0      99.958      2.105      0.065      0.103      0.300
 C9   S1 #1      C2     1   15    2    0      99.958      2.105      0.006      0.009      0.300
 C2   C1 #3      N1     2    2   45    0     122.612     13.381      0.015      0.155      0.300
 N1   C1 #3      C2    45    2    2    0     122.612     13.381      0.009      0.092      0.300
 C2   C1 #3      H1     2    2    5    0     126.984      5.980      0.015      0.048      0.207
 H1   C1 #3      C2     5    2    2    0     126.984      5.980     -0.003     -0.007      0.157
 N1   C1 #3      H1    45    2    5    0     110.401      2.627      0.009      0.018      0.300
 H1   C1 #3      N1     5    2   45    0     110.401      2.627     -0.003     -0.002      0.100
 S1   C2 #4      C1    15    2    2    0     111.797     -9.756      0.065     -0.794      0.500
 C1   C2 #4      S1     2    2   15    0     111.797     -9.756      0.015     -0.113      0.300
 S1   C2 #4      N2    15    2   40    0     122.651     -6.273      0.065     -0.511      0.500
 N2   C2 #4      S1    40    2   15    0     122.651     -6.273      0.020     -0.093      0.300
 C1   C2 #4      N2     2    2   40    0     125.392     -1.438      0.015     -0.016      0.289
 N2   C2 #4      C1    40    2    2    0     125.392     -1.438      0.020     -0.028      0.390
 C4   C3 #5      C8    37   37   37    0     117.351     -2.626      0.039      0.105     -0.411
 C8   C3 #5      C4    37   37   37    0     117.351     -2.626      0.027      0.074     -0.411
 C4   C3 #5      N2    37   37   40    0     119.321     -2.312      0.039     -0.097      0.429
 N2   C3 #5      C4    40   37   37    0     119.321     -2.312      0.021     -0.109      0.901
 C8   C3 #5      N2    37   37   40    0     123.270      1.637      0.027      0.048      0.429
 N2   C3 #5      C8    40   37   37    0     123.270      1.637      0.021      0.077      0.901
 CL1  C4 #6      C3    12   37   37    0     120.706      2.211      0.011      0.032      0.500
 C3   C4 #6      CL1   37   37   12    0     120.706      2.211      0.039      0.065      0.300
 CL1  C4 #6      C5    12   37   37    0     117.770     -0.725      0.011     -0.010      0.500
 C5   C4 #6      CL1   37   37   12    0     117.770     -0.725      0.024     -0.013      0.300
 C3   C4 #6      C5    37   37   37    0     121.524      1.547      0.039     -0.062     -0.411
 C5   C4 #6      C3    37   37   37    0     121.524      1.547      0.024     -0.039     -0.411
 C4   C5 #7      C6    37   37   37    0     119.871     -0.106      0.024      0.003     -0.411
 C6   C5 #7      C4    37   37   37    0     119.871     -0.106      0.018      0.002     -0.411
 C4   C5 #7      H5    37   37    5    0     120.422     -0.149      0.024     -0.002      0.250
 H5   C5 #7      C4     5   37   37    0     120.422     -0.149      0.003      0.000      0.279
 C6   C5 #7      H5    37   37    5    0     119.707     -0.864      0.018     -0.010      0.250
 H5   C5 #7      C6     5   37   37    0     119.707     -0.864      0.003     -0.002      0.279
 C5   C6 #8      C7    37   37   37    0     119.653     -0.324      0.018      0.006     -0.411
 C7   C6 #8      C5    37   37   37    0     119.653     -0.324      0.018      0.006     -0.411
 C5   C6 #8      H6    37   37    5    0     120.169     -0.402      0.018     -0.005      0.250
 H6   C6 #8      C5     5   37   37    0     120.169     -0.402      0.003     -0.001      0.279
 C7   C6 #8      H6    37   37    5    0     120.178     -0.393      0.018     -0.004      0.250
 H6   C6 #8      C7     5   37   37    0     120.178     -0.393      0.003     -0.001      0.279
 C6   C7 #9      C8    37   37   37    0     120.377      0.400      0.018     -0.007     -0.411
 C8   C7 #9      C6    37   37   37    0     120.377      0.400      0.026     -0.011     -0.411
 C6   C7 #9      H7    37   37    5    0     119.940     -0.631      0.018     -0.007      0.250
 H7   C7 #9      C6     5   37   37    0     119.940     -0.631      0.004     -0.002      0.279
 C8   C7 #9      H7    37   37    5    0     119.683     -0.888      0.026     -0.015      0.250
 H7   C7 #9      C8     5   37   37    0     119.683     -0.888      0.004     -0.002      0.279
 C3   C8 #10     C7    37   37   37    0     121.222      1.245      0.027     -0.035     -0.411
 C7   C8 #10     C3    37   37   37    0     121.222      1.245      0.026     -0.033     -0.411
 C3   C8 #10     H8    37   37    5    0     121.149      0.578      0.027      0.010      0.250
 H8   C8 #10     C3     5   37   37    0     121.149      0.578      0.001      0.001      0.279
 C7   C8 #10     H8    37   37    5    0     117.606     -2.965      0.026     -0.049      0.250
 H8   C8 #10     C7     5   37   37    0     117.606     -2.965      0.001     -0.003      0.279
 S1   C9 #11     H19   15    1    5    0     108.947     -0.662      0.006     -0.003      0.255
 H19  C9 #11     S1     5    1   15    0     108.947     -0.662      0.000      0.000      0.018
 S1   C9 #11     H29   15    1    5    0     110.620      1.011      0.006      0.004      0.255
 H29  C9 #11     S1     5    1   15    0     110.620      1.011      0.001      0.000      0.018
 S1   C9 #11     H39   15    1    5    0     111.170      1.561      0.006      0.006      0.255
 H39  C9 #11     S1     5    1   15    0     111.170      1.561      0.000      0.000      0.018
 H19  C9 #11     H29    5    1    5    0     108.400     -0.436      0.000      0.000      0.115
 H29  C9 #11     H19    5    1    5    0     108.400     -0.436      0.001      0.000      0.115
 H19  C9 #11     H39    5    1    5    0     108.164     -0.672      0.000      0.000      0.115
 H39  C9 #11     H19    5    1    5    0     108.164     -0.672      0.000      0.000      0.115
 H29  C9 #11     H39    5    1    5    0     109.462      0.626      0.001      0.000      0.115
 H39  C9 #11     H29    5    1    5    0     109.462      0.626      0.000      0.000      0.115
 C1   N1 #12     O1     2   45   32    0     119.451      1.369      0.009      0.009      0.300
 O1   N1 #12     C1    32   45    2    0     119.451      1.369      0.006      0.006      0.300
 C1   N1 #12     O2     2   45   32    0     115.647     -2.435      0.009     -0.017      0.300
 O2   N1 #12     C1    32   45    2    0     115.647     -2.435      0.004     -0.007      0.300
 O1   N1 #12     O2    32   45   32    0     124.897     -3.139      0.006     -0.013      0.300
 O2   N1 #12     O1    32   45   32    0     124.897     -3.139      0.004     -0.009      0.300
 C2   N2 #13     C3     2   40   37    0     129.814     12.792      0.020      0.190      0.300
 C3   N2 #13     C2    37   40    2    0     129.814     12.792      0.021      0.201      0.300
 C2   N2 #13     H2     2   40   28    0     113.897      2.844      0.020      0.048      0.342
 H2   N2 #13     C2    28   40    2    0     113.897      2.844      0.011      0.012      0.156
 C3   N2 #13     H2    37   40   28    0     109.656     -0.632      0.021     -0.014      0.423
 H2   N2 #13     C3    28   40   37    0     109.656     -0.632      0.011     -0.003      0.186

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8189


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   H1 #16         2  2 45  5         0.520       0.000      0.020
 C2   C1   H1   N1 #12         2  2  5 45        -0.548       0.000      0.020
 N1   C1   H1   C2 #4         45  2  5  2         0.467       0.000      0.020
 S1   C2   C1   N2 #13        15  2  2 40         3.675       0.006      0.020
 S1   C2   N2   C1 #3         15  2 40  2        -4.053       0.007      0.020
 C1   C2   N2   S1 #1          2  2 40 15         4.187       0.008      0.020
 C4   C3   C8   N2 #13        37 37 37 40         2.324       0.005      0.046
 C4   C3   N2   C8 #10        37 37 40 37        -2.368       0.006      0.046
 C8   C3   N2   C4 #6         37 37 40 37         2.469       0.006      0.046
 CL1  C4   C3   C5 #7         12 37 37 37         0.084       0.000      0.035
 CL1  C4   C5   C3 #5         12 37 37 37        -0.081       0.000      0.035
 C3   C4   C5   CL1 #2        37 37 37 12         0.084       0.000      0.035
 C4   C5   C6   H5 #17        37 37 37  5        -0.078       0.000      0.015
 C4   C5   H5   C6 #8         37 37  5 37         0.078       0.000      0.015
 C6   C5   H5   C4 #6         37 37  5 37        -0.078       0.000      0.015
 C5   C6   C7   H6 #18        37 37 37  5         0.117       0.000      0.015
 C5   C6   H6   C7 #9         37 37  5 37        -0.118       0.000      0.015
 C7   C6   H6   C5 #7         37 37  5 37         0.118       0.000      0.015
 C6   C7   C8   H7 #19        37 37 37  5         0.176       0.000      0.015
 C6   C7   H7   C8 #10        37 37  5 37        -0.175       0.000      0.015
 C8   C7   H7   C6 #8         37 37  5 37         0.175       0.000      0.015
 C3   C8   C7   H8 #20        37 37 37  5        -1.523       0.001      0.015
 C3   C8   H8   C7 #9         37 37  5 37         1.522       0.001      0.015
 C7   C8   H8   C3 #5         37 37  5 37        -1.470       0.001      0.015
 C1   N1   O1   O2 #15         2 45 32 32        -0.772       0.002      0.150
 C1   N1   O2   O1 #14         2 45 32 32         0.746       0.002      0.150
 O1   N1   O2   C1 #3         32 45 32  2        -0.820       0.002      0.150
 C2   N2   C3   H2 #24         2 40 37 28        28.953      -0.092     -0.005
 C2   N2   H2   C3 #5          2 40 28 37       -23.998      -0.063     -0.005
 C3   N2   H2   C2 #4         37 40 28  2        23.257      -0.059     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1676


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #4      C1 #3      N1       15   2   2  45     0    -177.363     0.025   0.000  12.000   0.000
 S1   C2 #4      C1 #3      H1       15   2   2   5     0       3.287     0.039   0.000  12.000   0.000
 S1   C2 #4      N2 #13     C3       15   2  40  37     0     -47.031     1.981   0.000   3.700   0.000
 S1   C2 #4      N2 #13     H2       15   2  40  28     0     164.940     0.250   0.000   3.700   0.000
 CL1  C4 #6      C3 #5      C8       12  37  37  37     0     179.585     0.000   0.000   7.000   0.000
 CL1  C4 #6      C3 #5      N2       12  37  37  40     0       2.251     0.011   0.000   7.000   0.000
 CL1  C4 #6      C5 #7      C6       12  37  37  37     0    -179.798     0.000   0.000   7.000   0.000
 CL1  C4 #6      C5 #7      H5       12  37  37   5     0       0.111     0.000   0.000   7.000   0.000
 C1   C2 #4      S1 #1      C9        2   2  15   1     0     129.795     0.840   0.000   1.423   0.000
 C1   C2 #4      N2 #13     C3        2   2  40  37     0     137.943     1.660   0.000   3.700   0.000
 C1   C2 #4      N2 #13     H2        2   2  40  28     0     -10.086    -0.379   0.000   3.756  -0.530
 C2   S1 #1      C9 #11     H19       2  15   1   5     0    -172.263     0.016   0.000   0.000   0.400
 C2   S1 #1      C9 #11     H29       2  15   1   5     0     -53.201     0.013   0.000   0.000   0.400
 C2   S1 #1      C9 #11     H39       2  15   1   5     0      68.633     0.020   0.000   0.000   0.400
 C2   C1 #3      N1 #12     O1        2   2  45  32     0       6.962     0.033   0.000   2.212   0.000
 C2   C1 #3      N1 #12     O2        2   2  45  32     0    -173.894     0.025   0.000   2.212   0.000
 C2   N2 #13     C3 #5      C4        2  40  37  37     0     171.256     0.092   0.000   4.000   0.000
 C2   N2 #13     C3 #5      C8        2  40  37  37     0      -5.911     0.042   0.000   4.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.297     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H5       37  37  37   5     0    -179.794     0.000   0.000   7.000   0.000
 C3   C8 #10     C7 #9      C6       37  37  37  37     0      -0.342     0.000   0.000   7.000   0.000
 C3   C8 #10     C7 #9      H7       37  37  37   5     0     179.455     0.001   0.000   7.000   0.000
 C4   C3 #5      C8 #10     C7       37  37  37  37     0       0.533     0.001   0.000   7.000   0.000
 C4   C3 #5      C8 #10     H8       37  37  37   5     0     178.753     0.003   0.000   7.000   0.000
 C4   C3 #5      N2 #13     H2       37  37  40  28     0     -39.678     2.567   0.715   2.628   3.355
 C4   C5 #7      C6 #8      C7       37  37  37  37     0      -0.084     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H6       37  37  37   5     0    -179.949     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      C8       37  37  37  37     0      -0.513     0.001   0.000   7.000   0.000
 C5   C4 #6      C3 #5      N2       37  37  37  40     0    -177.847     0.010   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0       0.106     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H7       37  37  37   5     0    -179.691     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H8       37  37  37   5     0    -178.623     0.004   0.000   7.000   0.000
 C7   C6 #8      C5 #7      H5       37  37  37   5     0    -179.994     0.000   0.000   7.000   0.000
 C7   C8 #10     C3 #5      N2       37  37  37  40     0     177.752     0.011   0.000   7.000   0.000
 C8   C3 #5      N2 #13     H2       37  37  40  28     0     143.155     3.282   0.715   2.628   3.355
 C8   C7 #9      C6 #8      H6       37  37  37   5     0     179.970     0.000   0.000   7.000   0.000
 C9   S1 #1      C2 #4      N2        1  15   2  40     0     -45.839     0.732   0.000   1.423   0.000
 N1   C1 #3      C2 #4      N2       45   2   2  40     0      -1.873     0.013   0.000  12.000   0.000
 N2   C2 #4      C1 #3      H1       40   2   2   5     0     178.778     0.005   0.000  12.000   0.000
 N2   C3 #5      C8 #10     H8       40  37  37   5     0      -4.027     0.035   0.000   7.000   0.000
 O1   N1 #12     C1 #3      H1       32  45   2   5     0    -173.592     0.028   0.000   2.225   0.000
 O2   N1 #12     C1 #3      H1       32  45   2   5     0       5.552     0.021   0.000   2.225   0.000
 H5   C5 #7      C6 #8      H6        5  37  37   5     0       0.141     0.000   0.000   7.000   0.000
 H6   C6 #8      C7 #9      H7        5  37  37   5     0       0.174     0.000   0.000   7.000   0.000
 H7   C7 #9      C8 #10     H8        5  37  37   5     0       1.174     0.003   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.3868


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.418    27.667    57.199   -29.531   -22.556    11.307

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      CL1 #2      4.354   -0.125    0.072   -0.197   -2.683  4.142  0.136 
 C3 #5      S1 #1       3.442    0.741    1.851   -1.110   -2.361  4.286  0.134 
 C3 #5      C1 #3       3.695    0.016    0.324   -0.309    0.362  4.193  0.068 
 C4 #6      S1 #1       4.732   -0.103    0.037   -0.140   -4.069  4.286  0.134 
 C4 #6      C1 #3       4.845   -0.042    0.010   -0.052    0.653  4.193  0.068 
 C4 #6      C2 #4       3.776   -0.018    0.250   -0.268    2.316  4.193  0.068 
 C6 #8      CL1 #2      3.989   -0.129    0.220   -0.349    1.637  4.142  0.136 
 C6 #8      C3 #5       2.830    3.498    5.207   -1.710   -1.297  4.193  0.068 
 C7 #9      S1 #1       4.659   -0.109    0.045   -0.155    3.501  4.286  0.134 
 C7 #9      CL1 #2      4.509   -0.111    0.045   -0.156    1.934  4.142  0.136 
 C7 #9      C2 #4       4.477   -0.059    0.029   -0.088   -2.212  4.193  0.068 
 C7 #9      C4 #6       2.777    4.213    6.142   -1.929   -2.339  4.193  0.068 
 C8 #10     S1 #1       3.410    0.874    2.053   -1.180    4.766  4.286  0.134 
 C8 #10     CL1 #2      4.016   -0.132    0.202   -0.334    1.626  4.142  0.136 
 C8 #10     C1 #3       4.249   -0.067    0.057   -0.124   -0.630  4.193  0.068 
 C8 #10     C2 #4       3.081    1.368    2.363   -0.995   -2.398  4.193  0.068 
 C8 #10     C5 #7       2.788    4.049    5.928   -1.879    1.974  4.193  0.068 
 C9 #11     C1 #3       3.789   -0.048    0.166   -0.214    0.812  4.075  0.067 
 C9 #11     C3 #5       3.587    0.018    0.323   -0.305    2.100  4.075  0.067 
 C9 #11     C4 #6       4.501   -0.051    0.018   -0.069    2.971  4.075  0.067 
 C9 #11     C8 #10      3.811   -0.051    0.154   -0.206   -2.967  4.075  0.067 
 N1 #12     S1 #1       3.999   -0.118    0.261   -0.379  -17.011  4.215  0.134 
 N1 #12     C3 #5       4.177   -0.068    0.057   -0.126    6.565  4.115  0.069 
 N2 #13     CL1 #2      3.003    2.106    3.876   -1.770    8.662  3.995  0.139 
 N2 #13     C5 #7       3.736   -0.042    0.190   -0.232    5.921  4.055  0.068 
 N2 #13     C6 #8       4.248   -0.063    0.037   -0.100    6.954  4.055  0.068 
 N2 #13     C7 #9       3.758   -0.046    0.177   -0.223    5.887  4.055  0.068 
 N2 #13     C9 #11      3.123    0.435    1.040   -0.605  -10.832  3.914  0.070 
 N2 #13     N1 #12      2.930    1.338    2.348   -1.011  -41.898  3.962  0.072 
 O1 #14     S1 #1       4.535   -0.089    0.030   -0.119   12.467  4.075  0.120 
 O1 #14     CL1 #2      4.056   -0.126    0.078   -0.204    7.443  3.888  0.135 
 O1 #14     C2 #4       2.779    2.188    3.445   -1.258   -9.202  3.955  0.064 
 O1 #14     C3 #5       3.737   -0.055    0.132   -0.186   -4.559  3.955  0.064 
 O1 #14     C4 #6       4.326   -0.051    0.020   -0.071   -6.985  3.955  0.064 
 O1 #14     N2 #13      2.632    2.607    4.069   -1.462   38.637  3.767  0.072 
 O2 #15     S1 #1       4.849   -0.064    0.012   -0.076   11.666  4.075  0.120 
 O2 #15     C2 #4       3.514    0.002    0.280   -0.278   -7.304  3.955  0.064 
 O2 #15     N2 #13      4.155   -0.056    0.020   -0.076   24.640  3.767  0.072 
 H1 #16     S1 #1       2.778    1.412    2.248   -0.836   -4.373  3.929  0.044 
 H1 #16     N2 #13      3.441   -0.028    0.046   -0.075   -6.421  3.563  0.030 
 H1 #16     O1 #14      3.199   -0.030    0.066   -0.096   -5.978  3.368  0.034 
 H1 #16     O2 #15      2.355    1.230    1.923   -0.693   -8.076  3.368  0.034 
 H5 #17     CL1 #2      2.820    0.693    1.318   -0.625   -2.304  3.713  0.053 
 H5 #17     C3 #5       3.436   -0.009    0.084   -0.094    1.072  3.793  0.025 
 H5 #17     C7 #9       3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H5 #17     C8 #10      3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H6 #18     C3 #5       3.917   -0.024    0.016   -0.040    1.256  3.793  0.025 
 H6 #18     C4 #6       3.402   -0.005    0.095   -0.100    1.915  3.793  0.025 
 H6 #18     C8 #10      3.408   -0.005    0.093   -0.099   -1.620  3.793  0.025 
 H6 #18     H5 #17      2.477    0.056    0.196   -0.140    2.218  2.970  0.022 
 H7 #19     C3 #5       3.420   -0.007    0.089   -0.096    1.077  3.793  0.025 
 H7 #19     C4 #6       3.865   -0.024    0.019   -0.043    2.252  3.793  0.025 
 H7 #19     C5 #7       3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H7 #19     H6 #18      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H8 #20     S1 #1       2.826    1.161    1.910   -0.749   -5.733  3.929  0.044 
 H8 #20     C1 #3       3.892   -0.024    0.018   -0.042    0.687  3.793  0.025 
 H8 #20     C2 #4       2.834    0.403    0.727   -0.325    3.472  3.793  0.025 
 H8 #20     C4 #6       3.405   -0.005    0.094   -0.099    1.914  3.793  0.025 
 H8 #20     C5 #7       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H8 #20     C6 #8       3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H8 #20     C9 #11      3.659   -0.028    0.023   -0.050    3.089  3.599  0.028 
 H8 #20     N2 #13      2.754    0.305    0.620   -0.315   -7.993  3.563  0.030 
 H8 #20     H7 #19      2.442    0.077    0.230   -0.154    2.249  2.970  0.022 
 H19 #21    C2 #4       3.726   -0.024    0.031   -0.055    0.000  3.793  0.025 
 H29 #22    C1 #3       3.701   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H29 #22    C2 #4       2.873    0.335    0.632   -0.297    0.000  3.793  0.025 
 H29 #22    C3 #5       3.939   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H29 #22    N2 #13      3.194   -0.005    0.116   -0.121    0.000  3.563  0.030 
 H39 #23    C2 #4       3.024    0.155    0.369   -0.214    0.000  3.793  0.025 
 H39 #23    C3 #5       2.979    0.198    0.434   -0.236    0.000  3.793  0.025 
 H39 #23    C4 #6       3.706   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H39 #23    C7 #9       4.036   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H39 #23    C8 #10      3.186    0.053    0.206   -0.153    0.000  3.793  0.025 
 H39 #23    N2 #13      2.922    0.111    0.327   -0.216    0.000  3.563  0.030 
 H2 #24     CL1 #2      2.607   -0.032    0.046   -0.078   -8.850  2.681  0.032 
 H2 #24     C1 #3       2.598    0.383    0.742   -0.360    2.046  3.403  0.031 
 H2 #24     C4 #6       2.580    0.423    0.800   -0.377    6.705  3.403  0.031 
 H2 #24     C8 #10      3.248   -0.028    0.057   -0.085   -4.531  3.403  0.031 
 H2 #24     N1 #12      2.552    0.377    0.748   -0.372   42.660  3.321  0.034 
 H2 #24     O1 #14      1.869    0.295    0.537   -0.242  -36.001  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUPTAJ

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C2 #2        63    C3 #3        64    C4 #4        64
 C5 #5        63    S6 #6        18    O7 #7        32    O8 #8        32
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      37    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H10 #19       5    H11 #20       5
 H12 #21       5    H13 #22       5    H14 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C2 #2       C5A    C3 #3       C5B    C4 #4       C5B 
 C5 #5       C5A    S6 #6       SO2N   O7 #7       O2S    O8 #8       O2S 
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     CB     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H10 #19     HC     H11 #20     HC  
 H12 #21     HC     H13 #22     HC     H14 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.317    C2 #2     -0.302    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.302    S6 #6      1.295    O7 #7     -0.650    O8 #8     -0.650
 C9 #9     -0.009    C10 #10   -0.150    C11 #11   -0.150    C12 #12   -0.150
 C13 #13   -0.150    C14 #14   -0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.150    H10 #19    0.150    H11 #20    0.150
 H12 #21    0.150    H13 #22    0.150    H14 #23    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    S6 #6      0.000    O7 #7      0.000    O8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H10 #19    0.000    H11 #20    0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    113.43678
 
 Bond Stretching          1.25575
 Angle Bending            6.64072
 Out-of-Plane Bending     0.10137
 Stretch-Bend             0.48391
 Bond Torsion
     Rotatable Bonds     -2.71411
     Ring Bonds           0.31913
     Total Torsion       -2.39499
 Nonbonded
     vdW Repulsion       38.15334
     vdW Attraction     -21.60689
     Net vdW             16.54645
 Electrostatic           90.80357
 
     RMS gradient =  2.68E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         39   63     0      1.371    1.364    0.007     0.020     6.301
 N1 #1      C5 #5         39   63     0      1.371    1.364    0.007     0.020     6.301
 N1 #1      S6 #6         39   18     0      1.702    1.693    0.009     0.020     3.504
 C2 #2      C3 #3         63   64     0      1.380    1.377    0.003     0.004     7.118
 C2 #2      H2 #15        63    5     0      1.083    1.080    0.003     0.003     5.531
 C3 #3      C4 #4         64   64     0      1.420    1.418    0.002     0.001     4.313
 C3 #3      H3 #16        64    5     0      1.083    1.080    0.003     0.004     5.506
 C4 #4      C5 #5         64   63     0      1.380    1.377    0.003     0.004     7.118
 C4 #4      H4 #17        64    5     0      1.083    1.080    0.003     0.004     5.506
 C5 #5      H5 #18        63    5     0      1.083    1.080    0.003     0.003     5.531
 S6 #6      O7 #7         18   32     0      1.451    1.450    0.001     0.000    10.748
 S6 #6      O8 #8         18   32     0      1.451    1.450    0.001     0.001    10.748
 S6 #6      C9 #9         18   37     0      1.771    1.770    0.001     0.000     3.281
 C9 #9      C10 #10       37   37     0      1.398    1.374    0.024     0.223     5.573
 C9 #9      C14 #14       37   37     0      1.398    1.374    0.024     0.223     5.573
 C10 #10    C11 #11       37   37     0      1.395    1.374    0.021     0.164     5.573
 C10 #10    H10 #19       37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #11    C12 #12       37   37     0      1.396    1.374    0.022     0.185     5.573
 C11 #11    H11 #20       37    5     0      1.088    1.084    0.004     0.005     5.306
 C12 #12    C13 #13       37   37     0      1.396    1.374    0.022     0.185     5.573
 C12 #12    H12 #21       37    5     0      1.088    1.084    0.004     0.005     5.306
 C13 #13    C14 #14       37   37     0      1.395    1.374    0.021     0.164     5.573
 C13 #13    H13 #22       37    5     0      1.088    1.084    0.004     0.005     5.306
 C14 #14    H14 #23       37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     1.2558


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5    63   39   63    0     110.459    109.599      0.860      0.019      1.152
 C2   N1 #1      S6    63   39   18    0     124.402    117.061      7.341      1.242      1.108
 C5   N1 #1      S6    63   39   18    0     124.402    117.061      7.341      1.242      1.108
 N1   C2 #2      C3    39   63   64    0     107.189    107.255     -0.066      0.000      0.813
 N1   C2 #2      H2    39   63    5    0     121.452    121.127      0.325      0.001      0.617
 C3   C2 #2      H2    64   63    5    0     131.350    131.721     -0.371      0.002      0.577
 C2   C3 #3      C4    63   64   64    0     107.545    108.239     -0.694      0.009      0.866
 C2   C3 #3      H3    63   64    5    0     125.720    126.170     -0.450      0.002      0.501
 C4   C3 #3      H3    64   64    5    0     126.733    127.405     -0.672      0.005      0.546
 C3   C4 #4      C5    64   64   63    0     107.545    108.239     -0.694      0.009      0.866
 C3   C4 #4      H4    64   64    5    0     126.733    127.405     -0.672      0.005      0.546
 C5   C4 #4      H4    63   64    5    0     125.720    126.170     -0.450      0.002      0.501
 N1   C5 #5      C4    39   63   64    0     107.189    107.255     -0.066      0.000      0.813
 N1   C5 #5      H5    39   63    5    0     121.451    121.127      0.324      0.001      0.617
 C4   C5 #5      H5    64   63    5    0     131.350    131.721     -0.371      0.002      0.577
 N1   S6 #6      O7    39   18   32    0     105.847    101.600      4.247      0.692      1.804
 N1   S6 #6      O8    39   18   32    0     105.846    101.600      4.246      0.692      1.804
 N1   S6 #6      C9    39   18   37    0     103.220     99.854      3.366      0.341      1.404
 O7   S6 #6      O8    32   18   32    0     122.322    120.924      1.398      0.067      1.569
 O7   S6 #6      C9    32   18   37    0     108.944    105.280      3.664      0.429      1.497
 O8   S6 #6      C9    32   18   37    0     108.943    105.280      3.663      0.429      1.497
 S6   C9 #9      C10   18   37   37    0     119.604    113.991      5.613      0.683      1.029
 S6   C9 #9      C14   18   37   37    0     119.604    113.991      5.613      0.683      1.029
 C10  C9 #9      C14   37   37   37    0     120.781    119.977      0.804      0.009      0.669
 C9   C10 #10    C11   37   37   37    0     119.405    119.977     -0.572      0.005      0.669
 C9   C10 #10    H10   37   37    5    0     121.050    120.571      0.479      0.003      0.563
 C11  C10 #10    H10   37   37    5    0     119.544    120.571     -1.027      0.013      0.563
 C10  C11 #11    C12   37   37   37    0     120.056    119.977      0.079      0.000      0.669
 C10  C11 #11    H11   37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C12  C11 #11    H11   37   37    5    0     119.909    120.571     -0.662      0.005      0.563
 C11  C12 #12    C13   37   37   37    0     120.286    119.977      0.309      0.001      0.669
 C11  C12 #12    H12   37   37    5    0     119.856    120.571     -0.715      0.006      0.563
 C13  C12 #12    H12   37   37    5    0     119.856    120.571     -0.715      0.006      0.563
 C12  C13 #13    C14   37   37   37    0     120.056    119.977      0.080      0.000      0.669
 C12  C13 #13    H13   37   37    5    0     119.908    120.571     -0.663      0.005      0.563
 C14  C13 #13    H13   37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C9   C14 #14    C13   37   37   37    0     119.406    119.977     -0.571      0.005      0.669
 C9   C14 #14    H14   37   37    5    0     121.050    120.571      0.479      0.003      0.563
 C13  C14 #14    H14   37   37    5    0     119.544    120.571     -1.027      0.013      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.6407


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5    63   39   63    0     110.459      0.860      0.007      0.007      0.469
 C5   N1 #1      C2    63   39   63    0     110.459      0.860      0.007      0.007      0.469
 C2   N1 #1      S6    63   39   18    0     124.402      7.341      0.007      0.037      0.300
 S6   N1 #1      C2    18   39   63    0     124.402      7.341      0.009      0.083      0.500
 C5   N1 #1      S6    63   39   18    0     124.402      7.341      0.007      0.037      0.300
 S6   N1 #1      C5    18   39   63    0     124.402      7.341      0.009      0.083      0.500
 N1   C2 #2      C3    39   63   64    0     107.189     -0.066      0.007      0.000      0.422
 C3   C2 #2      N1    64   63   39    0     107.189     -0.066      0.003      0.000      0.409
 N1   C2 #2      H2    39   63    5    0     121.452      0.325      0.007      0.004      0.654
 H2   C2 #2      N1     5   63   39    0     121.452      0.325      0.003      0.000      0.009
 C3   C2 #2      H2    64   63    5    0     131.350     -0.371      0.003     -0.001      0.370
 H2   C2 #2      C3     5   63   64    0     131.350     -0.371      0.003      0.000      0.055
 C2   C3 #3      C4    63   64   64    0     107.545     -0.694      0.003     -0.001      0.206
 C4   C3 #3      C2    64   64   63    0     107.545     -0.694      0.002      0.000      0.030
 C2   C3 #3      H3    63   64    5    0     125.720     -0.450      0.003     -0.001      0.345
 H3   C3 #3      C2     5   64   63    0     125.720     -0.450      0.003      0.000      0.086
 C4   C3 #3      H3    64   64    5    0     126.733     -0.672      0.002     -0.001      0.369
 H3   C3 #3      C4     5   64   64    0     126.733     -0.672      0.003      0.000      0.085
 C3   C4 #4      C5    64   64   63    0     107.545     -0.694      0.002      0.000      0.030
 C5   C4 #4      C3    63   64   64    0     107.545     -0.694      0.003     -0.001      0.206
 C3   C4 #4      H4    64   64    5    0     126.733     -0.672      0.002     -0.001      0.369
 H4   C4 #4      C3     5   64   64    0     126.733     -0.672      0.003      0.000      0.085
 C5   C4 #4      H4    63   64    5    0     125.720     -0.450      0.003     -0.001      0.345
 H4   C4 #4      C5     5   64   63    0     125.720     -0.450      0.003      0.000      0.086
 N1   C5 #5      C4    39   63   64    0     107.189     -0.066      0.007      0.000      0.422
 C4   C5 #5      N1    64   63   39    0     107.189     -0.066      0.003      0.000      0.409
 N1   C5 #5      H5    39   63    5    0     121.451      0.324      0.007      0.004      0.654
 H5   C5 #5      N1     5   63   39    0     121.451      0.324      0.003      0.000      0.009
 C4   C5 #5      H5    64   63    5    0     131.350     -0.371      0.003     -0.001      0.370
 H5   C5 #5      C4     5   63   64    0     131.350     -0.371      0.003      0.000      0.055
 N1   S6 #6      O7    39   18   32    0     105.847      4.247      0.009      0.029      0.300
 O7   S6 #6      N1    32   18   39    0     105.847      4.247      0.001      0.003      0.300
 N1   S6 #6      O8    39   18   32    0     105.846      4.246      0.009      0.029      0.300
 O8   S6 #6      N1    32   18   39    0     105.846      4.246      0.001      0.003      0.300
 N1   S6 #6      C9    39   18   37    0     103.220      3.366      0.009      0.023      0.300
 C9   S6 #6      N1    37   18   39    0     103.220      3.366      0.001      0.003      0.300
 O7   S6 #6      O8    32   18   32    0     122.322      1.398      0.001      0.001      0.404
 O8   S6 #6      O7    32   18   32    0     122.322      1.398      0.001      0.001      0.404
 O7   S6 #6      C9    32   18   37    0     108.944      3.664      0.001      0.002      0.300
 C9   S6 #6      O7    37   18   32    0     108.944      3.664      0.001      0.003      0.300
 O8   S6 #6      C9    32   18   37    0     108.943      3.663      0.001      0.002      0.300
 C9   S6 #6      O8    37   18   32    0     108.943      3.663      0.001      0.003      0.300
 S6   C9 #9      C10   18   37   37    0     119.604      5.613      0.001      0.008      0.500
 C10  C9 #9      S6    37   37   18    0     119.604      5.613      0.024      0.102      0.300
 S6   C9 #9      C14   18   37   37    0     119.604      5.613      0.001      0.008      0.500
 C14  C9 #9      S6    37   37   18    0     119.604      5.613      0.024      0.102      0.300
 C10  C9 #9      C14   37   37   37    0     120.781      0.804      0.024     -0.020     -0.411
 C14  C9 #9      C10   37   37   37    0     120.781      0.804      0.024     -0.020     -0.411
 C9   C10 #10    C11   37   37   37    0     119.405     -0.572      0.024      0.014     -0.411
 C11  C10 #10    C9    37   37   37    0     119.405     -0.572      0.021      0.012     -0.411
 C9   C10 #10    H10   37   37    5    0     121.050      0.479      0.024      0.007      0.250
 H10  C10 #10    C9     5   37   37    0     121.050      0.479      0.004      0.001      0.279
 C11  C10 #10    H10   37   37    5    0     119.544     -1.027      0.021     -0.013      0.250
 H10  C10 #10    C11    5   37   37    0     119.544     -1.027      0.004     -0.003      0.279
 C10  C11 #11    C12   37   37   37    0     120.056      0.079      0.021     -0.002     -0.411
 C12  C11 #11    C10   37   37   37    0     120.056      0.079      0.022     -0.002     -0.411
 C10  C11 #11    H11   37   37    5    0     120.034     -0.537      0.021     -0.007      0.250
 H11  C11 #11    C10    5   37   37    0     120.034     -0.537      0.004     -0.001      0.279
 C12  C11 #11    H11   37   37    5    0     119.909     -0.662      0.022     -0.009      0.250
 H11  C11 #11    C12    5   37   37    0     119.909     -0.662      0.004     -0.002      0.279
 C11  C12 #12    C13   37   37   37    0     120.286      0.309      0.022     -0.007     -0.411
 C13  C12 #12    C11   37   37   37    0     120.286      0.309      0.022     -0.007     -0.411
 C11  C12 #12    H12   37   37    5    0     119.856     -0.715      0.022     -0.010      0.250
 H12  C12 #12    C11    5   37   37    0     119.856     -0.715      0.004     -0.002      0.279
 C13  C12 #12    H12   37   37    5    0     119.856     -0.715      0.022     -0.010      0.250
 H12  C12 #12    C13    5   37   37    0     119.856     -0.715      0.004     -0.002      0.279
 C12  C13 #13    C14   37   37   37    0     120.056      0.080      0.022     -0.002     -0.411
 C14  C13 #13    C12   37   37   37    0     120.056      0.080      0.021     -0.002     -0.411
 C12  C13 #13    H13   37   37    5    0     119.908     -0.663      0.022     -0.009      0.250
 H13  C13 #13    C12    5   37   37    0     119.908     -0.663      0.004     -0.002      0.279
 C14  C13 #13    H13   37   37    5    0     120.034     -0.537      0.021     -0.007      0.250
 H13  C13 #13    C14    5   37   37    0     120.034     -0.537      0.004     -0.001      0.279
 C9   C14 #14    C13   37   37   37    0     119.406     -0.571      0.024      0.014     -0.411
 C13  C14 #14    C9    37   37   37    0     119.406     -0.571      0.021      0.012     -0.411
 C9   C14 #14    H14   37   37    5    0     121.050      0.479      0.024      0.007      0.250
 H14  C14 #14    C9     5   37   37    0     121.050      0.479      0.004      0.001      0.279
 C13  C14 #14    H14   37   37    5    0     119.544     -1.027      0.021     -0.013      0.250
 H14  C14 #14    C13    5   37   37    0     119.544     -1.027      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4839


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C5   S6 #6         63 39 63 18        -7.819       0.027      0.020
 C2   N1   S6   C5 #5         63 39 18 63         8.887       0.035      0.020
 C5   N1   S6   C2 #2         63 39 18 63        -8.887       0.035      0.020
 N1   C2   C3   H2 #15        39 63 64  5        -0.831       0.000      0.019
 N1   C2   H2   C3 #3         39 63  5 64         0.930       0.000      0.019
 C3   C2   H2   N1 #1         64 63  5 39        -1.057       0.000      0.019
 C2   C3   C4   H3 #16        63 64 64  5         0.395       0.000      0.006
 C2   C3   H3   C4 #4         63 64  5 64        -0.464       0.000      0.006
 C4   C3   H3   C2 #2         64 64  5 63         0.470       0.000      0.006
 C3   C4   C5   H4 #17        64 64 63  5         0.397       0.000      0.006
 C3   C4   H4   C5 #5         64 64  5 63        -0.472       0.000      0.006
 C5   C4   H4   C3 #3         63 64  5 64         0.466       0.000      0.006
 N1   C5   C4   H5 #18        39 63 64  5         0.831       0.000      0.019
 N1   C5   H5   C4 #4         39 63  5 64        -0.931       0.000      0.019
 C4   C5   H5   N1 #1         64 63  5 39         1.058       0.000      0.019
 S6   C9   C10  C14 #14       18 37 37 37        -1.023       0.001      0.035
 S6   C9   C14  C10 #10       18 37 37 37         1.023       0.001      0.035
 C10  C9   C14  S6 #6         37 37 37 18        -1.035       0.001      0.035
 C9   C10  C11  H10 #19       37 37 37  5         0.276       0.000      0.015
 C9   C10  H10  C11 #11       37 37  5 37        -0.280       0.000      0.015
 C11  C10  H10  C9 #9         37 37  5 37         0.276       0.000      0.015
 C10  C11  C12  H11 #20       37 37 37  5         0.305       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37        -0.305       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37         0.305       0.000      0.015
 C11  C12  C13  H12 #21       37 37 37  5         0.407       0.000      0.015
 C11  C12  H12  C13 #13       37 37  5 37        -0.405       0.000      0.015
 C13  C12  H12  C11 #11       37 37  5 37         0.405       0.000      0.015
 C12  C13  C14  H13 #22       37 37 37  5         0.306       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37        -0.305       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37         0.306       0.000      0.015
 C9   C14  C13  H14 #23       37 37 37  5        -0.274       0.000      0.015
 C9   C14  H14  C13 #13       37 37  5 37         0.279       0.000      0.015
 C13  C14  H14  C9 #9         37 37  5 37        -0.274       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1014


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4       39  63  64  64     0      -1.620     0.006   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H3       39  63  64   5     0     178.867     0.003   0.000   7.000   0.000
 N1   C5 #5      C4 #4      C3       39  63  64  64     0       1.621     0.006   0.000   7.000   0.000
 N1   C5 #5      C4 #4      H4       39  63  64   5     0    -178.867     0.003   0.000   7.000   0.000
 N1   S6 #6      C9 #9      C10      39  18  37  37     0      90.588    -0.643   0.000  -0.760   0.227
 N1   S6 #6      C9 #9      C14      39  18  37  37     0     -90.588    -0.643   0.000  -0.760   0.227
 C2   N1 #1      C5 #5      C4       63  39  63  64     0      -2.710     0.009   0.000   4.000   0.000
 C2   N1 #1      C5 #5      H5       63  39  63   5     0     178.264     0.004   0.000   4.000   0.000
 C2   N1 #1      S6 #6      O7       63  39  18  32     0     160.982     0.228   0.000   0.687   0.680
 C2   N1 #1      S6 #6      O8       63  39  18  32     0      29.810     0.513   0.000   0.687   0.680
 C2   N1 #1      S6 #6      C9       63  39  18  37     0     -84.604    -0.380   0.000  -0.513   0.357
 C2   C3 #3      C4 #4      C5       63  64  64  63     0      -0.001     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       63  64  64   5     0    -179.506     0.001   0.000   7.000   0.000
 C3   C2 #2      N1 #1      C5       64  63  39  63     0       2.710     0.009   0.000   4.000   0.000
 C3   C2 #2      N1 #1      S6       64  63  39  18     0     173.219     0.056   0.000   4.000   0.000
 C3   C4 #4      C5 #5      H5       64  64  63   5     0    -179.486     0.001   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H2       64  64  63   5     0     179.487     0.001   0.000   7.000   0.000
 C4   C5 #5      N1 #1      S6       64  63  39  18     0    -173.220     0.056   0.000   4.000   0.000
 C5   N1 #1      C2 #2      H2       63  39  63   5     0    -178.264     0.004   0.000   4.000   0.000
 C5   N1 #1      S6 #6      O7       63  39  18  32     0     -29.810     0.513   0.000   0.687   0.680
 C5   N1 #1      S6 #6      O8       63  39  18  32     0    -160.982     0.228   0.000   0.687   0.680
 C5   N1 #1      S6 #6      C9       63  39  18  37     0      84.604    -0.380   0.000  -0.513   0.357
 C5   C4 #4      C3 #3      H3       63  64  64   5     0     179.506     0.001   0.000   7.000   0.000
 S6   N1 #1      C2 #2      H2       18  39  63   5     0      -7.755     0.073   0.000   4.000   0.000
 S6   N1 #1      C5 #5      H5       18  39  63   5     0       7.755     0.073   0.000   4.000   0.000
 S6   C9 #9      C10 #10    C11      18  37  37  37     0     179.840     0.000   0.000   7.000   0.000
 S6   C9 #9      C10 #10    H10      18  37  37   5     0       0.161     0.000   0.000   7.000   0.000
 S6   C9 #9      C14 #14    C13      18  37  37  37     0    -179.840     0.000   0.000   7.000   0.000
 S6   C9 #9      C14 #14    H14      18  37  37   5     0      -0.160     0.000   0.000   7.000   0.000
 O7   S6 #6      C9 #9      C10      32  18  37  37     0    -157.253    -0.343  -0.173  -0.965  -0.610
 O7   S6 #6      C9 #9      C14      32  18  37  37     0      21.571    -0.733  -0.173  -0.965  -0.610
 O8   S6 #6      C9 #9      C10      32  18  37  37     0     -21.571    -0.733  -0.173  -0.965  -0.610
 O8   S6 #6      C9 #9      C14      32  18  37  37     0     157.252    -0.343  -0.173  -0.965  -0.610
 C9   C10 #10    C11 #11    C12      37  37  37  37     0      -0.376     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H11      37  37  37   5     0     179.976     0.000   0.000   7.000   0.000
 C9   C14 #14    C13 #13    C12      37  37  37  37     0       0.377     0.000   0.000   7.000   0.000
 C9   C14 #14    C13 #13    H13      37  37  37   5     0    -179.976     0.000   0.000   7.000   0.000
 C10  C9 #9      C14 #14    C13      37  37  37  37     0      -1.031     0.002   0.000   7.000   0.000
 C10  C9 #9      C14 #14    H14      37  37  37   5     0     178.650     0.004   0.000   7.000   0.000
 C10  C11 #11    C12 #12    C13      37  37  37  37     0      -0.267     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H12      37  37  37   5     0    -179.797     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      C14      37  37  37  37     0       1.030     0.002   0.000   7.000   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  37     0       0.266     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0    -179.381     0.001   0.000   7.000   0.000
 C12  C11 #11    C10 #10    H10      37  37  37   5     0     179.307     0.001   0.000   7.000   0.000
 C12  C13 #13    C14 #14    H14      37  37  37   5     0    -179.308     0.001   0.000   7.000   0.000
 C13  C12 #12    C11 #11    H11      37  37  37   5     0     179.381     0.001   0.000   7.000   0.000
 C14  C9 #9      C10 #10    H10      37  37  37   5     0    -178.648     0.004   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      37  37  37   5     0     179.797     0.000   0.000   7.000   0.000
 H2   C2 #2      C3 #3      H3        5  63  64   5     0      -0.027     0.000   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  64  64   5     0       0.001     0.000   0.000   7.000   0.000
 H4   C4 #4      C5 #5      H5        5  64  63   5     0       0.026     0.000   0.000   7.000   0.000
 H10  C10 #10    C11 #11    H11       5  37  37   5     0      -0.340     0.000   0.000   7.000   0.000
 H11  C11 #11    C12 #12    H12       5  37  37   5     0      -0.149     0.000   0.000   7.000   0.000
 H12  C12 #12    C13 #13    H13       5  37  37   5     0       0.150     0.000   0.000   7.000   0.000
 H13  C13 #13    C14 #14    H14       5  37  37   5     0       0.339     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.3950


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   104.636    16.546    38.153   -21.607    90.804    -2.714

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S6 #6      C3 #3       3.859   -0.110    0.286   -0.396  -12.375  4.100  0.133 
 S6 #6      C4 #4       3.859   -0.110    0.286   -0.396  -12.375  4.100  0.133 
 O7 #7      C2 #2       3.803   -0.060    0.106   -0.166   12.672  3.955  0.064 
 O7 #7      C4 #4       4.296   -0.053    0.022   -0.075    7.451  3.955  0.064 
 O7 #7      C5 #5       2.956    1.048    1.895   -0.847   16.241  3.955  0.064 
 O8 #8      C2 #2       2.956    1.048    1.895   -0.847   16.241  3.955  0.064 
 O8 #8      C3 #3       4.296   -0.053    0.022   -0.075    7.451  3.955  0.064 
 O8 #8      C5 #5       3.803   -0.060    0.106   -0.166   12.672  3.955  0.064 
 C9 #9      C2 #2       3.491    0.183    0.629   -0.446    0.191  4.193  0.068 
 C9 #9      C3 #3       4.509   -0.058    0.026   -0.084    0.098  4.193  0.068 
 C9 #9      C4 #4       4.509   -0.058    0.026   -0.084    0.098  4.193  0.068 
 C9 #9      C5 #5       3.491    0.183    0.629   -0.446    0.191  4.193  0.068 
 C10 #10    N1 #1       3.520    0.073    0.442   -0.369   -3.319  4.095  0.069 
 C10 #10    C2 #2       3.815   -0.030    0.221   -0.251    3.887  4.193  0.068 
 C10 #10    C5 #5       4.475   -0.059    0.029   -0.088    3.320  4.193  0.068 
 C10 #10    O7 #7       3.878   -0.064    0.083   -0.146    6.182  3.955  0.064 
 C10 #10    O8 #8       2.976    0.959    1.769   -0.811    8.023  3.955  0.064 
 C11 #11    N1 #1       4.721   -0.043    0.011   -0.054   -3.312  4.095  0.069 
 C11 #11    S6 #6       4.042   -0.133    0.160   -0.293  -11.823  4.100  0.133 
 C11 #11    O8 #8       4.357   -0.050    0.018   -0.068    7.347  3.955  0.064 
 C12 #12    S6 #6       4.551   -0.100    0.034   -0.134  -14.019  4.100  0.133 
 C12 #12    C9 #9       2.780    4.164    6.077   -1.914    0.119  4.193  0.068 
 C13 #13    N1 #1       4.721   -0.043    0.011   -0.054   -3.312  4.095  0.069 
 C13 #13    S6 #6       4.042   -0.133    0.160   -0.293  -11.823  4.100  0.133 
 C13 #13    O7 #7       4.357   -0.050    0.018   -0.068    7.347  3.955  0.064 
 C13 #13    C10 #10     2.799    3.909    5.745   -1.836    1.967  4.193  0.068 
 C14 #14    N1 #1       3.520    0.073    0.442   -0.369   -3.319  4.095  0.069 
 C14 #14    C2 #2       4.475   -0.059    0.029   -0.088    3.320  4.193  0.068 
 C14 #14    C5 #5       3.815   -0.030    0.221   -0.251    3.887  4.193  0.068 
 C14 #14    O7 #7       2.976    0.959    1.769   -0.811    8.024  3.955  0.064 
 C14 #14    O8 #8       3.878   -0.064    0.083   -0.146    6.182  3.955  0.064 
 C14 #14    C11 #11     2.799    3.909    5.745   -1.836    1.967  4.193  0.068 
 H2 #15     C4 #4       3.326    0.009    0.125   -0.116   -1.660  3.793  0.025 
 H2 #15     C5 #5       3.272    0.023    0.151   -0.129   -3.392  3.793  0.025 
 H2 #15     S6 #6       2.941    0.275    0.710   -0.435   16.175  3.643  0.054 
 H2 #15     O8 #8       2.660    0.253    0.571   -0.318  -11.946  3.368  0.034 
 H2 #15     C9 #9       3.631   -0.023    0.043   -0.065   -0.122  3.793  0.025 
 H2 #15     C10 #10     3.610   -0.022    0.046   -0.068   -2.042  3.793  0.025 
 H3 #16     N1 #1       3.261   -0.006    0.109   -0.115    3.579  3.633  0.028 
 H3 #16     C5 #5       3.307    0.014    0.133   -0.120   -3.356  3.793  0.025 
 H3 #16     H2 #15      2.728   -0.013    0.063   -0.075    2.017  2.970  0.022 
 H4 #17     N1 #1       3.261   -0.006    0.109   -0.115    3.579  3.633  0.028 
 H4 #17     C2 #2       3.307    0.014    0.133   -0.120   -3.356  3.793  0.025 
 H4 #17     H3 #16      2.716   -0.011    0.066   -0.077    2.026  2.970  0.022 
 H5 #18     C2 #2       3.272    0.023    0.151   -0.129   -3.392  3.793  0.025 
 H5 #18     C3 #3       3.326    0.009    0.125   -0.116   -1.660  3.793  0.025 
 H5 #18     S6 #6       2.941    0.275    0.710   -0.435   16.175  3.643  0.054 
 H5 #18     O7 #7       2.660    0.253    0.571   -0.318  -11.946  3.368  0.034 
 H5 #18     C9 #9       3.631   -0.023    0.043   -0.065   -0.122  3.793  0.025 
 H5 #18     C14 #14     3.610   -0.022    0.046   -0.068   -2.042  3.793  0.025 
 H5 #18     H4 #17      2.728   -0.013    0.063   -0.075    2.017  2.970  0.022 
 H10 #19    N1 #1       3.589   -0.028    0.033   -0.061    4.342  3.633  0.028 
 H10 #19    C2 #2       3.584   -0.021    0.050   -0.071   -4.134  3.793  0.025 
 H10 #19    S6 #6       2.899    0.354    0.831   -0.478   16.407  3.643  0.054 
 H10 #19    O8 #8       2.607    0.345    0.707   -0.362  -12.184  3.368  0.034 
 H10 #19    C12 #12     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H10 #19    C13 #13     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H10 #19    C14 #14     3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H10 #19    H2 #15      3.084   -0.020    0.013   -0.034    2.384  2.970  0.022 
 H11 #20    C9 #9       3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H11 #20    C13 #13     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H11 #20    C14 #14     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H11 #20    H10 #19     2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H12 #21    C9 #9       3.868   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H12 #21    C10 #10     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #21    C14 #14     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #21    H11 #20     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H13 #22    C9 #9       3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H13 #22    C10 #10     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H13 #22    C11 #11     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H13 #22    H12 #21     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H14 #23    N1 #1       3.589   -0.028    0.033   -0.061    4.342  3.633  0.028 
 H14 #23    C5 #5       3.584   -0.021    0.050   -0.071   -4.134  3.793  0.025 
 H14 #23    S6 #6       2.899    0.354    0.831   -0.478   16.407  3.643  0.054 
 H14 #23    O7 #7       2.607    0.345    0.707   -0.362  -12.184  3.368  0.034 
 H14 #23    C10 #10     3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H14 #23    C11 #11     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H14 #23    C12 #12     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H14 #23    H5 #18      3.084   -0.020    0.013   -0.034    2.384  2.970  0.022 
 H14 #23    H13 #22     2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DURDID

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    N1 #7        67    N2 #8        67
 O1 #9        32    O2 #10       32    H21 #11       5    H41 #12       5
 H42 #13       5    H43 #14       5    H51 #15       5    H52 #16       5
 H53 #17       5    H61 #18       5    H62 #19       5    H63 #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     N1 #7       N2OX   N2 #8       N2OX
 O1 #9       OXN    O2 #10      OXN    H21 #11     HC     H41 #12     HC  
 H42 #13     HC     H43 #14     HC     H51 #15     HC     H52 #16     HC  
 H53 #17     HC     H61 #18     HC     H62 #19     HC     H63 #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.174    C2 #2     -0.288    C3 #3      0.237    C4 #4      0.138
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.534    N2 #8      0.669
 O1 #9     -0.633    O2 #10    -0.633    H21 #11    0.150    H41 #12    0.000
 H42 #13    0.000    H43 #14    0.000    H51 #15    0.000    H52 #16    0.000
 H53 #17    0.000    H61 #18    0.000    H62 #19    0.000    H63 #20    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    N2 #8      0.000
 O1 #9      0.000    O2 #10     0.000    H21 #11    0.000    H41 #12    0.000
 H42 #13    0.000    H43 #14    0.000    H51 #15    0.000    H52 #16    0.000
 H53 #17    0.000    H61 #18    0.000    H62 #19    0.000    H63 #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     71.65295
 
 Bond Stretching          0.90324
 Angle Bending           11.79228
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.48000
 Bond Torsion
     Rotatable Bonds     -1.66249
     Ring Bonds          -1.60564
     Total Torsion       -3.26813
 Nonbonded
     vdW Repulsion       23.12537
     vdW Attraction     -15.15801
     Net vdW              7.96736
 Electrostatic           53.77820
 
     RMS gradient =  1.04E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.333    1.333    0.000     0.000     9.505
 C1 #1      C4 #4          2    1     0      1.475    1.482   -0.007     0.018     4.539
 C1 #1      N2 #8          2   67     1      1.442    1.432    0.010     0.036     4.685
 C2 #2      C3 #3          2    1     0      1.501    1.482    0.019     0.109     4.539
 C2 #2      H21 #11        2    5     0      1.082    1.083   -0.001     0.000     5.170
 C3 #3      C5 #5          1    1     0      1.523    1.508    0.015     0.070     4.258
 C3 #3      C6 #6          1    1     0      1.523    1.508    0.015     0.070     4.258
 C3 #3      N1 #7          1   67     0      1.487    1.459    0.028     0.217     4.188
 C4 #4      H41 #12        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      H42 #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      H43 #14        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H51 #15        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H52 #16        1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #5      H53 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H61 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H62 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H63 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 N1 #7      N2 #8         67   67     0      1.307    1.280    0.027     0.306     6.085
 N1 #7      O1 #9         67   32     0      1.277    1.269    0.008     0.037     7.926
 N2 #8      O2 #10        67   32     0      1.274    1.269    0.005     0.015     7.926

      TOTAL BOND STRAIN ENERGY =     0.9032


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4     2    2    1    0     134.087    122.141     11.946      1.927      0.672
 C2   C1 #1      N2     2    2   67    1     108.402    112.136     -3.734      0.355      1.132
 C4   C1 #1      N2     1    2   67    1     117.511    110.185      7.326      1.245      1.115
 C1   C2 #2      C3     2    2    1    0     110.061    122.141    -12.080      2.331      0.672
 C1   C2 #2      H21    2    2    5    0     125.415    121.004      4.411      0.221      0.535
 C3   C2 #2      H21    1    2    5    0     124.524    120.108      4.416      0.185      0.446
 C2   C3 #3      C5     2    1    1    0     112.787    109.445      3.342      0.176      0.736
 C2   C3 #3      C6     2    1    1    0     112.786    109.445      3.341      0.176      0.736
 C2   C3 #3      N1     2    1   67    0     100.929    104.687     -3.758      0.389      1.224
 C5   C3 #3      C6     1    1    1    0     113.242    109.608      3.634      0.240      0.851
 C5   C3 #3      N1     1    1   67    0     108.075    104.557      3.518      0.322      1.216
 C6   C3 #3      N1     1    1   67    0     108.074    104.557      3.517      0.322      1.216
 C1   C4 #4      H41    2    1    5    0     110.913    110.292      0.621      0.005      0.632
 C1   C4 #4      H42    2    1    5    0     110.867    110.292      0.575      0.005      0.632
 C1   C4 #4      H43    2    1    5    0     110.866    110.292      0.574      0.005      0.632
 H41  C4 #4      H42    5    1    5    0     107.742    108.836     -1.094      0.014      0.516
 H41  C4 #4      H43    5    1    5    0     107.742    108.836     -1.094      0.014      0.516
 H42  C4 #4      H43    5    1    5    0     108.588    108.836     -0.248      0.001      0.516
 C3   C5 #5      H51    1    1    5    0     111.385    110.549      0.836      0.010      0.636
 C3   C5 #5      H52    1    1    5    0     111.746    110.549      1.197      0.020      0.636
 C3   C5 #5      H53    1    1    5    0     110.931    110.549      0.382      0.002      0.636
 H51  C5 #5      H52    5    1    5    0     107.192    108.836     -1.644      0.031      0.516
 H51  C5 #5      H53    5    1    5    0     107.684    108.836     -1.152      0.015      0.516
 H52  C5 #5      H53    5    1    5    0     107.699    108.836     -1.137      0.015      0.516
 C3   C6 #6      H61    1    1    5    0     111.385    110.549      0.836      0.010      0.636
 C3   C6 #6      H62    1    1    5    0     110.930    110.549      0.381      0.002      0.636
 C3   C6 #6      H63    1    1    5    0     111.749    110.549      1.200      0.020      0.636
 H61  C6 #6      H62    5    1    5    0     107.684    108.836     -1.152      0.015      0.516
 H61  C6 #6      H63    5    1    5    0     107.191    108.836     -1.645      0.031      0.516
 H62  C6 #6      H63    5    1    5    0     107.698    108.836     -1.138      0.015      0.516
 C3   N1 #7      N2     1   67   67    0     110.927    111.574     -0.647      0.012      1.257
 C3   N1 #7      O1     1   67   32    0     124.229    119.589      4.640      0.563      1.233
 N2   N1 #7      O1    67   67   32    0     124.844    117.327      7.517      1.765      1.504
 C1   N2 #8      N1     2   67   67    1     109.681    113.438     -3.757      0.391      1.231
 C1   N2 #8      O2     2   67   32    1     127.659    126.320      1.339      0.044      1.118
 N1   N2 #8      O2    67   67   32    0     122.660    117.327      5.333      0.903      1.504

     TOTAL ANGLE STRAIN ENERGY =    11.7923


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4     2    2    1    0     134.087     11.946      0.000      0.001      0.207
 C4   C1 #1      C2     1    2    2    0     134.087     11.946     -0.007     -0.044      0.203
 C2   C1 #1      N2     2    2   67    2     108.402     -3.734      0.000     -0.001      0.300
 N2   C1 #1      C2    67    2    2    2     108.402     -3.734      0.010     -0.029      0.300
 C4   C1 #1      N2     1    2   67    2     117.511      7.326     -0.007     -0.040      0.300
 N2   C1 #1      C4    67    2    1    2     117.511      7.326      0.010      0.058      0.300
 C1   C2 #2      C3     2    2    1    0     110.061    -12.080      0.000     -0.001      0.207
 C3   C2 #2      C1     1    2    2    0     110.061    -12.080      0.019     -0.114      0.203
 C1   C2 #2      H21    2    2    5    0     125.415      4.411      0.000      0.000      0.207
 H21  C2 #2      C1     5    2    2    0     125.415      4.411     -0.001     -0.002      0.157
 C3   C2 #2      H21    1    2    5    0     124.524      4.416      0.019      0.044      0.215
 H21  C2 #2      C3     5    2    1    0     124.524      4.416     -0.001     -0.002      0.128
 C2   C3 #3      C5     2    1    1    0     112.787      3.342      0.019      0.031      0.197
 C5   C3 #3      C2     1    1    2    0     112.787      3.342      0.015      0.018      0.136
 C2   C3 #3      C6     2    1    1    0     112.786      3.341      0.019      0.031      0.197
 C6   C3 #3      C2     1    1    2    0     112.786      3.341      0.015      0.018      0.136
 C2   C3 #3      N1     2    1   67    0     100.929     -3.758      0.019     -0.053      0.300
 N1   C3 #3      C2    67    1    2    0     100.929     -3.758      0.028     -0.078      0.300
 C5   C3 #3      C6     1    1    1    0     113.242      3.634      0.015      0.029      0.206
 C6   C3 #3      C5     1    1    1    0     113.242      3.634      0.015      0.029      0.206
 C5   C3 #3      N1     1    1   67    0     108.075      3.518      0.015      0.041      0.300
 N1   C3 #3      C5    67    1    1    0     108.075      3.518      0.028      0.073      0.300
 C6   C3 #3      N1     1    1   67    0     108.074      3.517      0.015      0.041      0.300
 N1   C3 #3      C6    67    1    1    0     108.074      3.517      0.028      0.073      0.300
 C1   C4 #4      H41    2    1    5    0     110.913      0.621     -0.007     -0.003      0.234
 H41  C4 #4      C1     5    1    2    0     110.913      0.621      0.002      0.000      0.088
 C1   C4 #4      H42    2    1    5    0     110.867      0.575     -0.007     -0.002      0.234
 H42  C4 #4      C1     5    1    2    0     110.867      0.575      0.002      0.000      0.088
 C1   C4 #4      H43    2    1    5    0     110.866      0.574     -0.007     -0.002      0.234
 H43  C4 #4      C1     5    1    2    0     110.866      0.574      0.002      0.000      0.088
 H41  C4 #4      H42    5    1    5    0     107.742     -1.094      0.002     -0.001      0.115
 H42  C4 #4      H41    5    1    5    0     107.742     -1.094      0.002      0.000      0.115
 H41  C4 #4      H43    5    1    5    0     107.742     -1.094      0.002     -0.001      0.115
 H43  C4 #4      H41    5    1    5    0     107.742     -1.094      0.002      0.000      0.115
 H42  C4 #4      H43    5    1    5    0     108.588     -0.248      0.002      0.000      0.115
 H43  C4 #4      H42    5    1    5    0     108.588     -0.248      0.002      0.000      0.115
 C3   C5 #5      H51    1    1    5    0     111.385      0.836      0.015      0.007      0.227
 H51  C5 #5      C3     5    1    1    0     111.385      0.836      0.003      0.000      0.070
 C3   C5 #5      H52    1    1    5    0     111.746      1.197      0.015      0.011      0.227
 H52  C5 #5      C3     5    1    1    0     111.746      1.197      0.004      0.001      0.070
 C3   C5 #5      H53    1    1    5    0     110.931      0.382      0.015      0.003      0.227
 H53  C5 #5      C3     5    1    1    0     110.931      0.382      0.003      0.000      0.070
 H51  C5 #5      H52    5    1    5    0     107.192     -1.644      0.003     -0.001      0.115
 H52  C5 #5      H51    5    1    5    0     107.192     -1.644      0.004     -0.002      0.115
 H51  C5 #5      H53    5    1    5    0     107.684     -1.152      0.003     -0.001      0.115
 H53  C5 #5      H51    5    1    5    0     107.684     -1.152      0.003     -0.001      0.115
 H52  C5 #5      H53    5    1    5    0     107.699     -1.137      0.004     -0.001      0.115
 H53  C5 #5      H52    5    1    5    0     107.699     -1.137      0.003     -0.001      0.115
 C3   C6 #6      H61    1    1    5    0     111.385      0.836      0.015      0.007      0.227
 H61  C6 #6      C3     5    1    1    0     111.385      0.836      0.003      0.000      0.070
 C3   C6 #6      H62    1    1    5    0     110.930      0.381      0.015      0.003      0.227
 H62  C6 #6      C3     5    1    1    0     110.930      0.381      0.003      0.000      0.070
 C3   C6 #6      H63    1    1    5    0     111.749      1.200      0.015      0.011      0.227
 H63  C6 #6      C3     5    1    1    0     111.749      1.200      0.004      0.001      0.070
 H61  C6 #6      H62    5    1    5    0     107.684     -1.152      0.003     -0.001      0.115
 H62  C6 #6      H61    5    1    5    0     107.684     -1.152      0.003     -0.001      0.115
 H61  C6 #6      H63    5    1    5    0     107.191     -1.645      0.003     -0.001      0.115
 H63  C6 #6      H61    5    1    5    0     107.191     -1.645      0.004     -0.002      0.115
 H62  C6 #6      H63    5    1    5    0     107.698     -1.138      0.003     -0.001      0.115
 H63  C6 #6      H62    5    1    5    0     107.698     -1.138      0.004     -0.001      0.115
 C3   N1 #7      N2     1   67   67    0     110.927     -0.647      0.028     -0.013      0.300
 N2   N1 #7      C3    67   67    1    0     110.927     -0.647      0.027     -0.013      0.300
 C3   N1 #7      O1     1   67   32    0     124.229      4.640      0.028      0.097      0.300
 O1   N1 #7      C3    32   67    1    0     124.229      4.640      0.008      0.028      0.300
 N2   N1 #7      O1    67   67   32    0     124.844      7.517      0.027      0.154      0.300
 O1   N1 #7      N2    32   67   67    0     124.844      7.517      0.008      0.046      0.300
 C1   N2 #8      N1     2   67   67    1     109.681     -3.757      0.010     -0.030      0.300
 N1   N2 #8      C1    67   67    2    1     109.681     -3.757      0.027     -0.077      0.300
 C1   N2 #8      O2     2   67   32    1     127.659      1.339      0.010      0.011      0.300
 O2   N2 #8      C1    32   67    2    1     127.659      1.339      0.005      0.005      0.300
 N1   N2 #8      O2    67   67   32    0     122.660      5.333      0.027      0.109      0.300
 O2   N2 #8      N1    32   67   67    0     122.660      5.333      0.005      0.021      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4800


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C4   N2 #8          2  2  1 67         0.000       0.000      0.020
 C2   C1   N2   C4 #4          2  2 67  1         0.000       0.000      0.020
 C4   C1   N2   C2 #2          1  2 67  2         0.000       0.000      0.020
 C1   C2   C3   H21 #11        2  2  1  5         0.000       0.000      0.013
 C1   C2   H21  C3 #3          2  2  5  1         0.000       0.000      0.013
 C3   C2   H21  C1 #1          1  2  5  2         0.000       0.000      0.013
 C3   N1   N2   O1 #9          1 67 67 32         0.000       0.000      0.070
 C3   N1   O1   N2 #8          1 67 32 67         0.000       0.000      0.070
 N2   N1   O1   C3 #3         67 67 32  1         0.000       0.000      0.070
 C1   N2   N1   O2 #10         2 67 67 32         0.000       0.000      0.070
 C1   N2   O2   N1 #7          2 67 32 67         0.000       0.000      0.070
 N1   N2   O2   C1 #1         67 67 32  2         0.000       0.000      0.070

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C5        2   2   1   1     0    -115.078    -0.537  -0.494   0.274  -0.630
 C1   C2 #2      C3 #3      C6        2   2   1   1     0     115.077    -0.537  -0.494   0.274  -0.630
 C1   C2 #2      C3 #3      N1        2   2   1  67     5       0.000    -0.650   0.000   0.000  -0.650
 C1   N2 #8      N1 #7      C3        2  67  67   1     5       0.000     0.000   0.000  12.000   0.000
 C1   N2 #8      N1 #7      O1        2  67  67  32     0     179.999     0.000   0.000  12.000   0.000
 C2   C1 #1      C4 #4      H41       2   2   1   5     0       0.000    -0.034   0.501  -0.410  -0.535
 C2   C1 #1      C4 #4      H42       2   2   1   5     0     119.655    -0.718   0.501  -0.410  -0.535
 C2   C1 #1      C4 #4      H43       2   2   1   5     0    -119.655    -0.718   0.501  -0.410  -0.535
 C2   C1 #1      N2 #8      N1        2   2  67  67     1       0.000     0.000   0.000   1.800   0.000
 C2   C1 #1      N2 #8      O2        2   2  67  32     1     180.000     0.000   0.000   1.800   0.000
 C2   C3 #3      C5 #5      H51       2   1   1   5     0     174.362     0.000   0.321  -0.411   0.144
 C2   C3 #3      C5 #5      H52       2   1   1   5     0      54.498    -0.016   0.321  -0.411   0.144
 C2   C3 #3      C5 #5      H53       2   1   1   5     0     -65.701    -0.112   0.321  -0.411   0.144
 C2   C3 #3      C6 #6      H61       2   1   1   5     0    -174.364     0.000   0.321  -0.411   0.144
 C2   C3 #3      C6 #6      H62       2   1   1   5     0      65.699    -0.112   0.321  -0.411   0.144
 C2   C3 #3      C6 #6      H63       2   1   1   5     0     -54.499    -0.016   0.321  -0.411   0.144
 C2   C3 #3      N1 #7      N2        2   1  67  67     5       0.000     0.000   0.000   0.000   0.000
 C2   C3 #3      N1 #7      O1        2   1  67  32     0    -179.999     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C4        1   2   2   1     0    -180.000     0.000  -0.403  12.000   0.000
 C3   C2 #2      C1 #1      N2        1   2   2  67     5       0.000     0.000   0.000  12.000   0.000
 C3   N1 #7      N2 #8      O2        1  67  67  32     0    -180.000     0.000   0.000  12.000   0.000
 C4   C1 #1      C2 #2      H21       1   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C4   C1 #1      N2 #8      N1        1   2  67  67     1     180.000     0.000   0.000   1.800   0.000
 C4   C1 #1      N2 #8      O2        1   2  67  32     1       0.000     0.000   0.000   1.800   0.000
 C5   C3 #3      C2 #2      H21       1   1   2   5     0      64.923     0.059   0.075   0.000   0.358
 C5   C3 #3      C6 #6      H61       1   1   1   5     0      56.023     0.068   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H62       1   1   1   5     0     -63.914    -0.045   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H63       1   1   1   5     0     175.888     0.001   0.639  -0.630   0.264
 C5   C3 #3      N1 #7      N2        1   1  67  67     0     118.551     0.000   0.000   0.000   0.000
 C5   C3 #3      N1 #7      O1        1   1  67  32     0     -61.448     0.000   0.000   0.000   0.000
 C6   C3 #3      C2 #2      H21       1   1   2   5     0     -64.923     0.059   0.075   0.000   0.358
 C6   C3 #3      C5 #5      H51       1   1   1   5     0     -56.026     0.068   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H52       1   1   1   5     0    -175.890     0.001   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H53       1   1   1   5     0      63.911    -0.045   0.639  -0.630   0.264
 C6   C3 #3      N1 #7      N2        1   1  67  67     0    -118.550     0.000   0.000   0.000   0.000
 C6   C3 #3      N1 #7      O1        1   1  67  32     0      61.450     0.000   0.000   0.000   0.000
 N1   C3 #3      C2 #2      H21      67   1   2   5     0    -180.000     0.000   0.000   0.000   0.000
 N1   C3 #3      C5 #5      H51      67   1   1   5     0      63.666     0.003   0.000   0.000   0.300
 N1   C3 #3      C5 #5      H52      67   1   1   5     0     -56.198     0.003   0.000   0.000   0.300
 N1   C3 #3      C5 #5      H53      67   1   1   5     0    -176.397     0.003   0.000   0.000   0.300
 N1   C3 #3      C6 #6      H61      67   1   1   5     0     -63.669     0.003   0.000   0.000   0.300
 N1   C3 #3      C6 #6      H62      67   1   1   5     0     176.394     0.003   0.000   0.000   0.300
 N1   C3 #3      C6 #6      H63      67   1   1   5     0      56.196     0.003   0.000   0.000   0.300
 N2   C1 #1      C2 #2      H21      67   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 N2   C1 #1      C4 #4      H41      67   2   1   5     2    -180.000     0.000   0.000   0.000   0.000
 N2   C1 #1      C4 #4      H42      67   2   1   5     2     -60.345     0.000   0.000   0.000   0.000
 N2   C1 #1      C4 #4      H43      67   2   1   5     2      60.345     0.000   0.000   0.000   0.000
 O1   N1 #7      N2 #8      O2       32  67  67  32     0      -0.001     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -3.2681


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    60.083     7.967    23.125   -15.158    53.778    -1.662

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C3 #3       3.789   -0.064    0.111   -0.174    2.127  3.938  0.068 
 C5 #5      C1 #1       3.395    0.177    0.613   -0.436    0.000  4.075  0.067 
 C6 #6      C1 #1       3.395    0.177    0.613   -0.436    0.000  4.075  0.067 
 N1 #7      C4 #4       3.608   -0.048    0.180   -0.228    5.024  3.891  0.070 
 N2 #8      C5 #5       3.341    0.077    0.452   -0.375    0.000  3.891  0.070 
 N2 #8      C6 #6       3.341    0.077    0.452   -0.375    0.000  3.891  0.070 
 O1 #9      C1 #1       3.486    0.015    0.307   -0.293    7.766  3.955  0.064 
 O1 #9      C2 #2       3.549   -0.012    0.248   -0.261   12.625  3.955  0.064 
 O1 #9      C5 #5       2.987    0.538    1.190   -0.653    0.000  3.795  0.069 
 O1 #9      C6 #6       2.987    0.538    1.190   -0.653    0.000  3.795  0.069 
 O2 #10     C2 #2       3.486    0.015    0.308   -0.293   12.851  3.955  0.064 
 O2 #10     C3 #3       3.527   -0.049    0.174   -0.223  -10.455  3.795  0.069 
 O2 #10     C4 #4       2.918    0.765    1.524   -0.759   -7.342  3.795  0.069 
 O2 #10     O1 #9       2.725    1.134    2.095   -0.961   35.967  3.620  0.076 
 H21 #11    C4 #4       2.991    0.079    0.265   -0.187    1.698  3.599  0.028 
 H21 #11    C5 #5       3.003    0.072    0.254   -0.182    0.000  3.599  0.028 
 H21 #11    C6 #6       3.003    0.072    0.254   -0.182    0.000  3.599  0.028 
 H21 #11    N1 #7       3.357   -0.027    0.057   -0.084    5.856  3.526  0.030 
 H21 #11    N2 #8       3.301   -0.024    0.070   -0.094    7.457  3.526  0.030 
 H41 #12    C2 #2       2.794    0.482    0.837   -0.355    0.000  3.793  0.025 
 H41 #12    N2 #8       3.422   -0.029    0.045   -0.074    0.000  3.526  0.030 
 H41 #12    H21 #11     2.781   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H42 #13    C2 #2       3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H42 #13    N2 #8       2.792    0.216    0.493   -0.277    0.000  3.526  0.030 
 H42 #13    O2 #10      2.915    0.028    0.204   -0.176    0.000  3.368  0.034 
 H43 #14    C2 #2       3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H43 #14    N2 #8       2.792    0.216    0.493   -0.277    0.000  3.526  0.030 
 H43 #14    O2 #10      2.915    0.028    0.204   -0.176    0.000  3.368  0.034 
 H51 #15    C2 #2       3.469   -0.013    0.075   -0.088    0.000  3.793  0.025 
 H51 #15    C6 #6       2.789    0.278    0.571   -0.294    0.000  3.599  0.028 
 H51 #15    N1 #7       2.728    0.308    0.629   -0.321    0.000  3.526  0.030 
 H51 #15    O1 #9       2.787    0.107    0.343   -0.236    0.000  3.368  0.034 
 H52 #16    C1 #1       3.347    0.005    0.116   -0.111    0.000  3.793  0.025 
 H52 #16    C2 #2       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H52 #16    C6 #6       3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H52 #16    N1 #7       2.674    0.410    0.775   -0.366    0.000  3.526  0.030 
 H52 #16    N2 #8       3.291   -0.023    0.073   -0.095    0.000  3.526  0.030 
 H52 #16    O1 #9       3.247   -0.033    0.055   -0.087    0.000  3.368  0.034 
 H53 #17    C1 #1       3.958   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H53 #17    C2 #2       2.833    0.404    0.729   -0.325    0.000  3.793  0.025 
 H53 #17    C6 #6       2.842    0.207    0.467   -0.260    0.000  3.599  0.028 
 H53 #17    N1 #7       3.403   -0.029    0.048   -0.077    0.000  3.526  0.030 
 H53 #17    H21 #11     2.917   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H61 #18    C2 #2       3.469   -0.013    0.075   -0.088    0.000  3.793  0.025 
 H61 #18    C5 #5       2.789    0.278    0.571   -0.294    0.000  3.599  0.028 
 H61 #18    N1 #7       2.728    0.308    0.629   -0.321    0.000  3.526  0.030 
 H61 #18    O1 #9       2.787    0.107    0.343   -0.236    0.000  3.368  0.034 
 H61 #18    H51 #15     2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 H62 #19    C1 #1       3.958   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H62 #19    C2 #2       2.833    0.404    0.729   -0.325    0.000  3.793  0.025 
 H62 #19    C5 #5       2.842    0.207    0.467   -0.260    0.000  3.599  0.028 
 H62 #19    N1 #7       3.403   -0.029    0.048   -0.077    0.000  3.526  0.030 
 H62 #19    H21 #11     2.917   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H62 #19    H53 #17     2.703   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H63 #20    C1 #1       3.347    0.005    0.116   -0.111    0.000  3.793  0.025 
 H63 #20    C2 #2       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H63 #20    C5 #5       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H63 #20    N1 #7       2.674    0.410    0.775   -0.366    0.000  3.526  0.030 
 H63 #20    N2 #8       3.291   -0.023    0.073   -0.095    0.000  3.526  0.030 
 H63 #20    O1 #9       3.247   -0.033    0.055   -0.087    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUTHIJ

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S          14
       PI PAIR ON O OR S          13
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          16
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1        37    C3 #2        37    C4 #3        37    C5 #4        37
 C6 #5        37    C7 #6        37    C9 #7         1    C10 #8        1
 C11 #9       57    C13 #10       1    C14 #11       1    C17 #12       1
 O1 #13        6    O8 #14        6    O16 #15       6    N12 #16      55
 N15 #17      55    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H91 #22       5    H92 #23       5    H12 #24      36
 H131 #25      5    H132 #26      5    H141 #27      5    H142 #28      5
 H15 #29      36    H171 #30      5    H172 #31      5    H173 #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       CB     C3 #2       CB     C4 #3       CB     C5 #4       CB  
 C6 #5       CB     C7 #6       CB     C9 #7       CR     C10 #8      CR  
 C11 #9      CNN+   C13 #10     CR     C14 #11     CR     C17 #12     CR  
 O1 #13      OC=C   O8 #14      OC=C   O16 #15     OR     N12 #16     NCN+
 N15 #17     NCN+   H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H91 #22     HC     H92 #23     HC     H12 #24     HNN+
 H131 #25    HC     H132 #26    HC     H141 #27    HC     H142 #28    HC  
 H15 #29     HNN+   H171 #30    HC     H172 #31    HC     H173 #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      0.083    C3 #2     -0.150    C4 #3     -0.150    C5 #4     -0.150
 C6 #5     -0.150    C7 #6      0.083    C9 #7      0.280    C10 #8     0.665
 C11 #9     0.604    C13 #10    0.489    C14 #11    0.489    C17 #12    0.280
 O1 #13    -0.363    O8 #14    -0.363    O16 #15   -0.560    N12 #16   -0.794
 N15 #17   -0.794    H3 #18     0.150    H4 #19     0.150    H5 #20     0.150
 H6 #21     0.150    H91 #22    0.000    H92 #23    0.000    H12 #24    0.450
 H131 #25   0.000    H132 #26   0.000    H141 #27   0.000    H142 #28   0.000
 H15 #29    0.450    H171 #30   0.000    H172 #31   0.000    H173 #32   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    C3 #2      0.000    C4 #3      0.000    C5 #4      0.000
 C6 #5      0.000    C7 #6      0.000    C9 #7      0.000    C10 #8     0.000
 C11 #9     0.000    C13 #10    0.000    C14 #11    0.000    C17 #12    0.000
 O1 #13     0.000    O8 #14     0.000    O16 #15    0.000    N12 #16    0.500
 N15 #17    0.500    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H91 #22    0.000    H92 #23    0.000    H12 #24    0.000
 H131 #25   0.000    H132 #26   0.000    H141 #27   0.000    H142 #28   0.000
 H15 #29    0.000    H171 #30   0.000    H172 #31   0.000    H173 #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    136.91955
 
 Bond Stretching          3.11351
 Angle Bending           18.50936
 Out-of-Plane Bending     0.02842
 Stretch-Bend             0.39696
 Bond Torsion
     Rotatable Bonds      1.80051
     Ring Bonds           7.03555
     Total Torsion        8.83606
 Nonbonded
     vdW Repulsion       59.42886
     vdW Attraction     -32.50368
     Net vdW             26.92518
 Electrostatic           79.11005
 
     RMS gradient =  1.78E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      C3 #2         37   37     0      1.394    1.374    0.020     0.161     5.573
 C2 #1      C7 #6         37   37     0      1.397    1.374    0.023     0.203     5.573
 C2 #1      O1 #13        37    6     0      1.370    1.376   -0.006     0.015     5.614
 C3 #2      C4 #3         37   37     0      1.396    1.374    0.022     0.181     5.573
 C3 #2      H3 #18        37    5     0      1.087    1.084    0.003     0.002     5.306
 C4 #3      C5 #4         37   37     0      1.395    1.374    0.021     0.172     5.573
 C4 #3      H4 #19        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #4      C6 #5         37   37     0      1.395    1.374    0.021     0.173     5.573
 C5 #4      H5 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #5      C7 #6         37   37     0      1.393    1.374    0.019     0.141     5.573
 C6 #5      H6 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #6      O8 #14        37    6     0      1.368    1.376   -0.008     0.024     5.614
 C9 #7      C10 #8         1    1     0      1.539    1.508    0.031     0.278     4.258
 C9 #7      O8 #14         1    6     0      1.430    1.418    0.012     0.050     5.047
 C9 #7      H91 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #7      H92 #23        1    5     0      1.098    1.093    0.005     0.009     4.766
 C10 #8     C11 #9         1   57     0      1.513    1.461    0.052     0.815     4.669
 C10 #8     O1 #13         1    6     0      1.437    1.418    0.019     0.132     5.047
 C10 #8     O16 #15        1    6     0      1.443    1.418    0.025     0.220     5.047
 C11 #9     N12 #16       57   55     0      1.324    1.319    0.005     0.011     7.227
 C11 #9     N15 #17       57   55     0      1.323    1.319    0.004     0.009     7.227
 C13 #10    C14 #11        1    1     0      1.541    1.508    0.033     0.312     4.258
 C13 #10    N12 #16        1   55     0      1.469    1.454    0.015     0.074     4.646
 C13 #10    H131 #25       1    5     0      1.093    1.093    0.000     0.000     4.766
 C13 #10    H132 #26       1    5     0      1.093    1.093    0.000     0.000     4.766
 C14 #11    N15 #17        1   55     0      1.470    1.454    0.016     0.086     4.646
 C14 #11    H141 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C14 #11    H142 #28       1    5     0      1.093    1.093    0.000     0.000     4.766
 C17 #12    O16 #15        1    6     0      1.423    1.418    0.005     0.009     5.047
 C17 #12    H171 #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 C17 #12    H172 #31       1    5     0      1.093    1.093    0.000     0.000     4.766
 C17 #12    H173 #32       1    5     0      1.093    1.093    0.000     0.000     4.766
 N12 #16    H12 #24       55   36     0      1.019    1.014    0.005     0.010     6.744
 N15 #17    H15 #29       55   36     0      1.018    1.014    0.004     0.007     6.744

      TOTAL BOND STRAIN ENERGY =     3.1135


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      C7    37   37   37    0     120.030    119.977      0.053      0.000      0.669
 C3   C2 #1      O1    37   37    6    0     116.458    116.495     -0.037      0.000      0.968
 C7   C2 #1      O1    37   37    6    0     123.513    116.495      7.018      0.994      0.968
 C2   C3 #2      C4    37   37   37    0     119.850    119.977     -0.127      0.000      0.669
 C2   C3 #2      H3    37   37    5    0     120.655    120.571      0.084      0.000      0.563
 C4   C3 #2      H3    37   37    5    0     119.488    120.571     -1.083      0.015      0.563
 C3   C4 #3      C5    37   37   37    0     120.067    119.977      0.090      0.000      0.669
 C3   C4 #3      H4    37   37    5    0     120.124    120.571     -0.447      0.002      0.563
 C5   C4 #3      H4    37   37    5    0     119.807    120.571     -0.764      0.007      0.563
 C4   C5 #4      C6    37   37   37    0     120.059    119.977      0.082      0.000      0.669
 C4   C5 #4      H5    37   37    5    0     120.021    120.571     -0.550      0.004      0.563
 C6   C5 #4      H5    37   37    5    0     119.919    120.571     -0.652      0.005      0.563
 C5   C6 #5      C7    37   37   37    0     119.894    119.977     -0.083      0.000      0.669
 C5   C6 #5      H6    37   37    5    0     119.893    120.571     -0.678      0.006      0.563
 C7   C6 #5      H6    37   37    5    0     120.211    120.571     -0.360      0.002      0.563
 C2   C7 #6      C6    37   37   37    0     120.074    119.977      0.097      0.000      0.669
 C2   C7 #6      O8    37   37    6    0     123.354    116.495      6.859      0.950      0.968
 C6   C7 #6      O8    37   37    6    0     116.571    116.495      0.076      0.000      0.968
 C10  C9 #7      O8     1    1    6    0     112.146    108.133      4.013      0.340      0.992
 C10  C9 #7      H91    1    1    5    0     110.466    110.549     -0.083      0.000      0.636
 C10  C9 #7      H92    1    1    5    0     111.359    110.549      0.810      0.009      0.636
 O8   C9 #7      H91    6    1    5    0     106.867    108.577     -1.710      0.051      0.781
 O8   C9 #7      H92    6    1    5    0     108.074    108.577     -0.503      0.004      0.781
 H91  C9 #7      H92    5    1    5    0     107.719    108.836     -1.117      0.014      0.516
 C9   C10 #8     C11    1    1   57    0     107.044    109.900     -2.856      0.185      1.012
 C9   C10 #8     O1     1    1    6    0     110.478    108.133      2.345      0.118      0.992
 C9   C10 #8     O16    1    1    6    0     108.862    108.133      0.729      0.012      0.992
 C11  C10 #8     O1    57    1    6    0     107.640    108.467     -0.827      0.020      1.308
 C11  C10 #8     O16   57    1    6    0     108.017    108.467     -0.450      0.006      1.308
 O1   C10 #8     O16    6    1    6    0     114.508    111.368      3.140      0.244      1.156
 C10  C11 #9     N12    1   57   55    0     122.977    117.865      5.112      0.562      1.017
 C10  C11 #9     N15    1   57   55    0     123.729    117.865      5.864      0.735      1.017
 N12  C11 #9     N15   55   57   55    0     113.279    126.476    -13.197      3.565      0.855
 C14  C13 #10    N12    1    1   55    0     103.147    107.604     -4.457      0.516      1.150
 C14  C13 #10    H131   1    1    5    0     112.033    110.549      1.484      0.030      0.636
 C14  C13 #10    H132   1    1    5    0     111.993    110.549      1.444      0.029      0.636
 N12  C13 #10    H131  55    1    5    0     109.594    108.507      1.087      0.022      0.861
 N12  C13 #10    H132  55    1    5    0     109.577    108.507      1.070      0.021      0.861
 H131 C13 #10    H132   5    1    5    0     110.252    108.836      1.416      0.022      0.516
 C13  C14 #11    N15    1    1   55    0     103.198    107.604     -4.406      0.504      1.150
 C13  C14 #11    H141   1    1    5    0     112.035    110.549      1.486      0.030      0.636
 C13  C14 #11    H142   1    1    5    0     111.997    110.549      1.448      0.029      0.636
 N15  C14 #11    H141  55    1    5    0     109.563    108.507      1.056      0.021      0.861
 N15  C14 #11    H142  55    1    5    0     109.553    108.507      1.046      0.020      0.861
 H141 C14 #11    H142   5    1    5    0     110.251    108.836      1.415      0.022      0.516
 O16  C17 #12    H171   6    1    5    0     111.167    108.577      2.590      0.113      0.781
 O16  C17 #12    H172   6    1    5    0     110.689    108.577      2.112      0.075      0.781
 O16  C17 #12    H173   6    1    5    0     108.029    108.577     -0.548      0.005      0.781
 H171 C17 #12    H172   5    1    5    0     110.338    108.836      1.502      0.025      0.516
 H171 C17 #12    H173   5    1    5    0     108.460    108.836     -0.376      0.002      0.516
 H172 C17 #12    H173   5    1    5    0     108.048    108.836     -0.788      0.007      0.516
 C2   O1 #13     C10   37    6    1    0     112.867    102.846     10.021      2.201      1.075
 C7   O8 #14     C9    37    6    1    0     111.645    102.846      8.799      1.713      1.075
 C10  O16 #15    C17    1    6    1    0     114.020    106.926      7.094      1.255      1.197
 C11  N12 #16    C13   57   55    1    0     110.229    120.606    -10.377      1.901      0.751
 C11  N12 #16    H12   57   55   36    0     119.620    119.499      0.121      0.000      0.663
 C13  N12 #16    H12    1   55   36    0     130.076    126.448      3.628      0.086      0.307
 C11  N15 #17    C14   57   55    1    0     110.146    120.606    -10.460      1.933      0.751
 C11  N15 #17    H15   57   55   36    0     120.129    119.499      0.630      0.006      0.663
 C14  N15 #17    H15    1   55   36    0     129.653    126.448      3.205      0.068      0.307

     TOTAL ANGLE STRAIN ENERGY =    18.5094


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      C7    37   37   37    0     120.030      0.053      0.020     -0.001     -0.411
 C7   C2 #1      C3    37   37   37    0     120.030      0.053      0.023     -0.001     -0.411
 C3   C2 #1      O1    37   37    6    0     116.458     -0.037      0.020     -0.001      0.339
 O1   C2 #1      C3     6   37   37    0     116.458     -0.037     -0.006      0.000      0.830
 C7   C2 #1      O1    37   37    6    0     123.513      7.018      0.023      0.137      0.339
 O1   C2 #1      C7     6   37   37    0     123.513      7.018     -0.006     -0.089      0.830
 C2   C3 #2      C4    37   37   37    0     119.850     -0.127      0.020      0.003     -0.411
 C4   C3 #2      C2    37   37   37    0     119.850     -0.127      0.022      0.003     -0.411
 C2   C3 #2      H3    37   37    5    0     120.655      0.084      0.020      0.001      0.250
 H3   C3 #2      C2     5   37   37    0     120.655      0.084      0.003      0.000      0.279
 C4   C3 #2      H3    37   37    5    0     119.488     -1.083      0.022     -0.015      0.250
 H3   C3 #2      C4     5   37   37    0     119.488     -1.083      0.003     -0.002      0.279
 C3   C4 #3      C5    37   37   37    0     120.067      0.090      0.022     -0.002     -0.411
 C5   C4 #3      C3    37   37   37    0     120.067      0.090      0.021     -0.002     -0.411
 C3   C4 #3      H4    37   37    5    0     120.124     -0.447      0.022     -0.006      0.250
 H4   C4 #3      C3     5   37   37    0     120.124     -0.447      0.004     -0.001      0.279
 C5   C4 #3      H4    37   37    5    0     119.807     -0.764      0.021     -0.010      0.250
 H4   C4 #3      C5     5   37   37    0     119.807     -0.764      0.004     -0.002      0.279
 C4   C5 #4      C6    37   37   37    0     120.059      0.082      0.021     -0.002     -0.411
 C6   C5 #4      C4    37   37   37    0     120.059      0.082      0.021     -0.002     -0.411
 C4   C5 #4      H5    37   37    5    0     120.021     -0.550      0.021     -0.007      0.250
 H5   C5 #4      C4     5   37   37    0     120.021     -0.550      0.004     -0.002      0.279
 C6   C5 #4      H5    37   37    5    0     119.919     -0.652      0.021     -0.009      0.250
 H5   C5 #4      C6     5   37   37    0     119.919     -0.652      0.004     -0.002      0.279
 C5   C6 #5      C7    37   37   37    0     119.894     -0.083      0.021      0.002     -0.411
 C7   C6 #5      C5    37   37   37    0     119.894     -0.083      0.019      0.002     -0.411
 C5   C6 #5      H6    37   37    5    0     119.893     -0.678      0.021     -0.009      0.250
 H6   C6 #5      C5     5   37   37    0     119.893     -0.678      0.003     -0.002      0.279
 C7   C6 #5      H6    37   37    5    0     120.211     -0.360      0.019     -0.004      0.250
 H6   C6 #5      C7     5   37   37    0     120.211     -0.360      0.003     -0.001      0.279
 C2   C7 #6      C6    37   37   37    0     120.074      0.097      0.023     -0.002     -0.411
 C6   C7 #6      C2    37   37   37    0     120.074      0.097      0.019     -0.002     -0.411
 C2   C7 #6      O8    37   37    6    0     123.354      6.859      0.023      0.134      0.339
 O8   C7 #6      C2     6   37   37    0     123.354      6.859     -0.008     -0.110      0.830
 C6   C7 #6      O8    37   37    6    0     116.571      0.076      0.019      0.001      0.339
 O8   C7 #6      C6     6   37   37    0     116.571      0.076     -0.008     -0.001      0.830
 C10  C9 #7      O8     1    1    6    0     112.146      4.013      0.031      0.054      0.173
 O8   C9 #7      C10    6    1    1    0     112.146      4.013      0.012      0.050      0.417
 C10  C9 #7      H91    1    1    5    0     110.466     -0.083      0.031     -0.001      0.227
 H91  C9 #7      C10    5    1    1    0     110.466     -0.083      0.003      0.000      0.070
 C10  C9 #7      H92    1    1    5    0     111.359      0.810      0.031      0.014      0.227
 H92  C9 #7      C10    5    1    1    0     111.359      0.810      0.005      0.001      0.070
 O8   C9 #7      H91    6    1    5    0     106.867     -1.710      0.012     -0.022      0.436
 H91  C9 #7      O8     5    1    6    0     106.867     -1.710      0.003      0.000      0.013
 O8   C9 #7      H92    6    1    5    0     108.074     -0.503      0.012     -0.007      0.436
 H92  C9 #7      O8     5    1    6    0     108.074     -0.503      0.005      0.000      0.013
 H91  C9 #7      H92    5    1    5    0     107.719     -1.117      0.003     -0.001      0.115
 H92  C9 #7      H91    5    1    5    0     107.719     -1.117      0.005     -0.002      0.115
 C9   C10 #8     C11    1    1   57    0     107.044     -2.856      0.031     -0.067      0.300
 C11  C10 #8     C9    57    1    1    0     107.044     -2.856      0.052     -0.112      0.300
 C9   C10 #8     O1     1    1    6    0     110.478      2.345      0.031      0.032      0.173
 O1   C10 #8     C9     6    1    1    0     110.478      2.345      0.019      0.048      0.417
 C9   C10 #8     O16    1    1    6    0     108.862      0.729      0.031      0.010      0.173
 O16  C10 #8     C9     6    1    1    0     108.862      0.729      0.025      0.019      0.417
 C11  C10 #8     O1    57    1    6    0     107.640     -0.827      0.052     -0.032      0.300
 O1   C10 #8     C11    6    1   57    0     107.640     -0.827      0.019     -0.012      0.300
 C11  C10 #8     O16   57    1    6    0     108.017     -0.450      0.052     -0.018      0.300
 O16  C10 #8     C11    6    1   57    0     108.017     -0.450      0.025     -0.009      0.300
 O1   C10 #8     O16    6    1    6    0     114.508      3.140      0.019      0.049      0.320
 O16  C10 #8     O1     6    1    6    0     114.508      3.140      0.025      0.064      0.320
 C10  C11 #9     N12    1   57   55    0     122.977      5.112      0.052      0.200      0.300
 N12  C11 #9     C10   55   57    1    0     122.977      5.112      0.005      0.018      0.300
 C10  C11 #9     N15    1   57   55    0     123.729      5.864      0.052      0.229      0.300
 N15  C11 #9     C10   55   57    1    0     123.729      5.864      0.004      0.019      0.300
 N12  C11 #9     N15   55   57   55    0     113.279    -13.197      0.005     -0.020      0.125
 N15  C11 #9     N12   55   57   55    0     113.279    -13.197      0.004     -0.018      0.125
 C14  C13 #10    N12    1    1   55    0     103.147     -4.457      0.033     -0.111      0.300
 N12  C13 #10    C14   55    1    1    0     103.147     -4.457      0.015     -0.051      0.300
 C14  C13 #10    H131   1    1    5    0     112.033      1.484      0.033      0.028      0.227
 H131 C13 #10    C14    5    1    1    0     112.033      1.484      0.000      0.000      0.070
 C14  C13 #10    H132   1    1    5    0     111.993      1.444      0.033      0.027      0.227
 H132 C13 #10    C14    5    1    1    0     111.993      1.444      0.000      0.000      0.070
 N12  C13 #10    H131  55    1    5    0     109.594      1.087      0.015      0.016      0.397
 H131 C13 #10    N12    5    1   55    0     109.594      1.087      0.000      0.000      0.030
 N12  C13 #10    H132  55    1    5    0     109.577      1.070      0.015      0.016      0.397
 H132 C13 #10    N12    5    1   55    0     109.577      1.070      0.000      0.000      0.030
 H131 C13 #10    H132   5    1    5    0     110.252      1.416      0.000      0.000      0.115
 H132 C13 #10    H131   5    1    5    0     110.252      1.416      0.000      0.000      0.115
 C13  C14 #11    N15    1    1   55    0     103.198     -4.406      0.033     -0.109      0.300
 N15  C14 #11    C13   55    1    1    0     103.198     -4.406      0.016     -0.054      0.300
 C13  C14 #11    H141   1    1    5    0     112.035      1.486      0.033      0.028      0.227
 H141 C14 #11    C13    5    1    1    0     112.035      1.486      0.000      0.000      0.070
 C13  C14 #11    H142   1    1    5    0     111.997      1.448      0.033      0.027      0.227
 H142 C14 #11    C13    5    1    1    0     111.997      1.448      0.000      0.000      0.070
 N15  C14 #11    H141  55    1    5    0     109.563      1.056      0.016      0.017      0.397
 H141 C14 #11    N15    5    1   55    0     109.563      1.056      0.000      0.000      0.030
 N15  C14 #11    H142  55    1    5    0     109.553      1.046      0.016      0.017      0.397
 H142 C14 #11    N15    5    1   55    0     109.553      1.046      0.000      0.000      0.030
 H141 C14 #11    H142   5    1    5    0     110.251      1.415      0.000      0.000      0.115
 H142 C14 #11    H141   5    1    5    0     110.251      1.415      0.000      0.000      0.115
 O16  C17 #12    H171   6    1    5    0     111.167      2.590      0.005      0.014      0.436
 H171 C17 #12    O16    5    1    6    0     111.167      2.590      0.001      0.000      0.013
 O16  C17 #12    H172   6    1    5    0     110.689      2.112      0.005      0.012      0.436
 H172 C17 #12    O16    5    1    6    0     110.689      2.112      0.000      0.000      0.013
 O16  C17 #12    H173   6    1    5    0     108.029     -0.548      0.005     -0.003      0.436
 H173 C17 #12    O16    5    1    6    0     108.029     -0.548      0.000      0.000      0.013
 H171 C17 #12    H172   5    1    5    0     110.338      1.502      0.001      0.000      0.115
 H172 C17 #12    H171   5    1    5    0     110.338      1.502      0.000      0.000      0.115
 H171 C17 #12    H173   5    1    5    0     108.460     -0.376      0.001      0.000      0.115
 H173 C17 #12    H171   5    1    5    0     108.460     -0.376      0.000      0.000      0.115
 H172 C17 #12    H173   5    1    5    0     108.048     -0.788      0.000      0.000      0.115
 H173 C17 #12    H172   5    1    5    0     108.048     -0.788      0.000      0.000      0.115
 C2   O1 #13     C10   37    6    1    0     112.867     10.021     -0.006     -0.058      0.375
 C10  O1 #13     C2     1    6   37    0     112.867     10.021      0.019      0.080      0.163
 C7   O8 #14     C9    37    6    1    0     111.645      8.799     -0.008     -0.064      0.375
 C9   O8 #14     C7     1    6   37    0     111.645      8.799      0.012      0.043      0.163
 C10  O16 #15    C17    1    6    1    0     114.020      7.094      0.025      0.139      0.309
 C17  O16 #15    C10    1    6    1    0     114.020      7.094      0.005      0.028      0.309
 C11  N12 #16    C13   57   55    1    0     110.229    -10.377      0.005     -0.026      0.211
 C13  N12 #16    C11    1   55   57    0     110.229    -10.377      0.015     -0.065      0.166
 C11  N12 #16    H12   57   55   36    0     119.620      0.121      0.005      0.000      0.080
 H12  N12 #16    C11   36   55   57    0     119.620      0.121      0.005      0.000      0.093
 C13  N12 #16    H12    1   55   36    0     130.076      3.628      0.015      0.026      0.189
 H12  N12 #16    C13   36   55    1    0     130.076      3.628      0.005      0.001      0.033
 C11  N15 #17    C14   57   55    1    0     110.146    -10.460      0.004     -0.023      0.211
 C14  N15 #17    C11    1   55   57    0     110.146    -10.460      0.016     -0.071      0.166
 C11  N15 #17    H15   57   55   36    0     120.129      0.630      0.004      0.001      0.080
 H15  N15 #17    C11   36   55   57    0     120.129      0.630      0.004      0.001      0.093
 C14  N15 #17    H15    1   55   36    0     129.653      3.205      0.016      0.025      0.189
 H15  N15 #17    C14   36   55    1    0     129.653      3.205      0.004      0.001      0.033

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3970


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C2   C7   O1 #13        37 37 37  6         0.000       0.000      0.048
 C3   C2   O1   C7 #6         37 37  6 37         0.000       0.000      0.048
 C7   C2   O1   C3 #2         37 37  6 37         0.000       0.000      0.048
 C2   C3   C4   H3 #18        37 37 37  5         0.815       0.000      0.015
 C2   C3   H3   C4 #3         37 37  5 37        -0.822       0.000      0.015
 C4   C3   H3   C2 #1         37 37  5 37         0.812       0.000      0.015
 C3   C4   C5   H4 #19        37 37 37  5         0.414       0.000      0.015
 C3   C4   H4   C5 #4         37 37  5 37        -0.414       0.000      0.015
 C5   C4   H4   C3 #2         37 37  5 37         0.413       0.000      0.015
 C4   C5   C6   H5 #20        37 37 37  5        -0.061       0.000      0.015
 C4   C5   H5   C6 #5         37 37  5 37         0.061       0.000      0.015
 C6   C5   H5   C4 #3         37 37  5 37        -0.060       0.000      0.015
 C5   C6   C7   H6 #21        37 37 37  5        -0.413       0.000      0.015
 C5   C6   H6   C7 #6         37 37  5 37         0.413       0.000      0.015
 C7   C6   H6   C5 #4         37 37  5 37        -0.414       0.000      0.015
 C2   C7   C6   O8 #14        37 37 37  6        -0.301       0.000      0.048
 C2   C7   O8   C6 #5         37 37  6 37         0.312       0.000      0.048
 C6   C7   O8   C2 #1         37 37  6 37        -0.292       0.000      0.048
 C10  C11  N12  N15 #17        1 57 55 55        -1.263       0.003      0.080
 C10  C11  N15  N12 #16        1 57 55 55         1.274       0.003      0.080
 N12  C11  N15  C10 #8        55 57 55  1        -1.154       0.002      0.080
 C11  N12  C13  H12 #24       57 55  1 36         2.465       0.003      0.020
 C11  N12  H12  C13 #10       57 55 36  1        -2.661       0.003      0.020
 C13  N12  H12  C11 #9         1 55 36 57         3.024       0.004      0.020
 C11  N15  C14  H15 #29       57 55  1 36        -2.415       0.003      0.020
 C11  N15  H15  C14 #11       57 55 36  1         2.622       0.003      0.020
 C14  N15  H15  C11 #9         1 55 36 57        -2.946       0.004      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0284


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   C3 #2      C4 #3      C5       37  37  37  37     0       0.049     0.000   0.000   7.000   0.000
 C2   C3 #2      C4 #3      H4       37  37  37   5     0    -179.473     0.001   0.000   7.000   0.000
 C2   C7 #6      C6 #5      C5       37  37  37  37     0      -1.418     0.004   0.000   7.000   0.000
 C2   C7 #6      C6 #5      H6       37  37  37   5     0     179.060     0.002   0.000   7.000   0.000
 C2   C7 #6      O8 #14     C9       37  37   6   1     0      15.532     0.314   0.000   4.382   0.000
 C2   O1 #13     C10 #8     C9       37   6   1   1     0     -41.459     0.044   0.000   0.000   0.200
 C2   O1 #13     C10 #8     C11      37   6   1  57     0    -158.014     0.059   0.000   0.000   0.200
 C2   O1 #13     C10 #8     O16      37   6   1   6     0      81.876     0.059   0.000   0.000   0.200
 C3   C2 #1      C7 #6      C6       37  37  37  37     0       1.974     0.008   0.000   7.000   0.000
 C3   C2 #1      C7 #6      O8       37  37  37   6     0    -178.386     0.006   0.000   7.000   0.000
 C3   C2 #1      O1 #13     C10      37  37   6   1     0    -166.858     0.227   0.000   4.382   0.000
 C3   C4 #3      C5 #4      C6       37  37  37  37     0       0.505     0.001   0.000   7.000   0.000
 C3   C4 #3      C5 #4      H5       37  37  37   5     0    -179.565     0.000   0.000   7.000   0.000
 C4   C3 #2      C2 #1      C7       37  37  37  37     0      -1.286     0.004   0.000   7.000   0.000
 C4   C3 #2      C2 #1      O1       37  37  37   6     0     178.752     0.003   0.000   7.000   0.000
 C4   C5 #4      C6 #5      C7       37  37  37  37     0       0.181     0.000   0.000   7.000   0.000
 C4   C5 #4      C6 #5      H6       37  37  37   5     0     179.704     0.000   0.000   7.000   0.000
 C5   C4 #3      C3 #2      H3       37  37  37   5     0     179.113     0.002   0.000   7.000   0.000
 C5   C6 #5      C7 #6      O8       37  37  37   6     0     178.918     0.002   0.000   7.000   0.000
 C6   C5 #4      C4 #3      H4       37  37  37   5     0    -179.972     0.000   0.000   7.000   0.000
 C6   C7 #6      C2 #1      O1       37  37  37   6     0    -178.066     0.008   0.000   7.000   0.000
 C6   C7 #6      O8 #14     C9       37  37   6   1     0    -164.817     0.301   0.000   4.382   0.000
 C7   C2 #1      C3 #2      H3       37  37  37   5     0     179.662     0.000   0.000   7.000   0.000
 C7   C2 #1      O1 #13     C10      37  37   6   1     0      13.181     0.228   0.000   4.382   0.000
 C7   C6 #5      C5 #4      H5       37  37  37   5     0    -179.750     0.000   0.000   7.000   0.000
 C7   O8 #14     C9 #7      C10      37   6   1   1     0     -44.693     0.030   0.000   0.000   0.200
 C7   O8 #14     C9 #7      H91      37   6   1   5     0    -165.882     0.014   0.000   0.000   0.106
 C7   O8 #14     C9 #7      H92      37   6   1   5     0      78.430     0.023   0.000   0.000   0.106
 C9   C10 #8     C11 #9     N12       1   1  57  55     0      87.021     0.000   0.000   0.000   0.000
 C9   C10 #8     C11 #9     N15       1   1  57  55     0     -94.498     0.000   0.000   0.000   0.000
 C9   C10 #8     O16 #15    C17       1   1   6   1     0     162.663     0.197  -0.681   0.755   0.755
 C10  C11 #9     N12 #16    C13       1  57  55   1     0     178.740     0.005   0.000  10.000   0.000
 C10  C11 #9     N12 #16    H12       1  57  55  36     0       1.576     0.008   0.000  10.000   0.000
 C10  C11 #9     N15 #17    C14       1  57  55   1     0    -178.724     0.005   0.000  10.000   0.000
 C10  C11 #9     N15 #17    H15       1  57  55  36     0      -1.517     0.007   0.000  10.000   0.000
 C10  O16 #15    C17 #12    H171      1   6   1   5     0      53.309     0.679   0.571   0.319   0.570
 C10  O16 #15    C17 #12    H172      1   6   1   5     0     -69.690     0.701   0.571   0.319   0.570
 C10  O16 #15    C17 #12    H173      1   6   1   5     0     172.199     0.032   0.571   0.319   0.570
 C11  C10 #8     C9 #7      O8       57   1   1   6     0     176.902     0.002   0.000   0.000   0.300
 C11  C10 #8     C9 #7      H91      57   1   1   5     0     -64.004     0.003   0.000   0.000   0.300
 C11  C10 #8     C9 #7      H92      57   1   1   5     0      55.650     0.004   0.000   0.000   0.300
 C11  C10 #8     O16 #15    C17      57   1   6   1     0     -81.435     0.057   0.000   0.000   0.200
 C11  N12 #16    C13 #10    C14      57  55   1   1     5      -0.068     0.000   0.000   0.000   0.000
 C11  N12 #16    C13 #10    H131     57  55   1   5     0     119.408    -0.136   0.000  -0.058  -0.092
 C11  N12 #16    C13 #10    H132     57  55   1   5     0    -119.490    -0.136   0.000  -0.058  -0.092
 C11  N15 #17    C14 #11    C13      57  55   1   1     5       0.059     0.000   0.000   0.000   0.000
 C11  N15 #17    C14 #11    H141     57  55   1   5     0    -119.433    -0.136   0.000  -0.058  -0.092
 C11  N15 #17    C14 #11    H142     57  55   1   5     0     119.502    -0.136   0.000  -0.058  -0.092
 C13  C14 #11    N15 #17    H15       1   1  55  36     0    -176.803     0.000   0.000   0.000   0.000
 C13  N12 #16    C11 #9     N15       1  55  57  55     5       0.115     0.000   0.000   4.800   0.000
 C14  C13 #10    N12 #16    H12       1   1  55  36     0     176.709     0.000   0.000   0.000   0.000
 C14  N15 #17    C11 #9     N12       1  55  57  55     5      -0.111     0.000   0.000   4.800   0.000
 C17  O16 #15    C10 #8     O1        1   6   1   6     0      38.465     0.136   0.229  -0.710   0.722
 O1   C2 #1      C3 #2      H3        6  37  37   5     0      -0.301     0.000   0.000   7.000   0.000
 O1   C2 #1      C7 #6      O8        6  37  37   6     0       1.573     0.005   0.000   7.000   0.000
 O1   C10 #8     C9 #7      O8        6   1   1   6     0      59.978     1.353   0.408   1.397   0.961
 O1   C10 #8     C9 #7      H91       6   1   1   5     0     179.072     0.000  -0.654   1.072   0.279
 O1   C10 #8     C9 #7      H92       6   1   1   5     0     -61.275     0.341  -0.654   1.072   0.279
 O1   C10 #8     C11 #9     N12       6   1  57  55     0    -154.198     0.000   0.000   0.000   0.000
 O1   C10 #8     C11 #9     N15       6   1  57  55     0      24.283     0.000   0.000   0.000   0.000
 O8   C7 #6      C6 #5      H6        6  37  37   5     0      -0.603     0.001   0.000   7.000   0.000
 O8   C9 #7      C10 #8     O16       6   1   1   6     0     -66.572     1.489   0.408   1.397   0.961
 O16  C10 #8     C9 #7      H91       6   1   1   5     0      52.523     0.160  -0.654   1.072   0.279
 O16  C10 #8     C9 #7      H92       6   1   1   5     0     172.176     0.028  -0.654   1.072   0.279
 O16  C10 #8     C11 #9     N12       6   1  57  55     0     -30.063     0.000   0.000   0.000   0.000
 O16  C10 #8     C11 #9     N15       6   1  57  55     0     148.419     0.000   0.000   0.000   0.000
 N12  C11 #9     N15 #17    H15      55  57  55  36     0     177.096     0.025   0.273   8.025   0.692
 N12  C13 #10    C14 #11    N15      55   1   1  55     5       0.005     1.700   0.200  -0.800   1.500
 N12  C13 #10    C14 #11    H141     55   1   1   5     0     117.777     0.299   0.000   0.000   0.300
 N12  C13 #10    C14 #11    H142     55   1   1   5     0    -117.736     0.299   0.000   0.000   0.300
 N15  C11 #9     N12 #16    H12      55  57  55  36     0    -177.049     0.026   0.273   8.025   0.692
 N15  C14 #11    C13 #10    H131     55   1   1   5     0    -117.773     0.299   0.000   0.000   0.300
 N15  C14 #11    C13 #10    H132     55   1   1   5     0     117.744     0.299   0.000   0.000   0.300
 H3   C3 #2      C4 #3      H4        5  37  37   5     0      -0.409     0.000   0.000   7.000   0.000
 H4   C4 #3      C5 #4      H5        5  37  37   5     0      -0.042     0.000   0.000   7.000   0.000
 H5   C5 #4      C6 #5      H6        5  37  37   5     0      -0.226     0.000   0.000   7.000   0.000
 H12  N12 #16    C13 #10    H131     36  55   1   5     0     -63.815    -0.046   0.000  -0.058   0.084
 H12  N12 #16    C13 #10    H132     36  55   1   5     0      57.288    -0.041   0.000  -0.058   0.084
 H131 C13 #10    C14 #11    H141      5   1   1   5     0      -0.001     0.598   0.284  -1.386   0.314
 H131 C13 #10    C14 #11    H142      5   1   1   5     0     124.486    -0.570   0.284  -1.386   0.314
 H132 C13 #10    C14 #11    H141      5   1   1   5     0    -124.484    -0.570   0.284  -1.386   0.314
 H132 C13 #10    C14 #11    H142      5   1   1   5     0       0.003     0.598   0.284  -1.386   0.314
 H141 C14 #11    N15 #17    H15       5   1  55  36     0      63.705    -0.046   0.000  -0.058   0.084
 H142 C14 #11    N15 #17    H15       5   1  55  36     0     -57.360    -0.041   0.000  -0.058   0.084

   TOTAL TORSION STRAIN ENERGY =     8.8361


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   107.836    26.925    59.429   -32.504    79.110     1.801

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #4      C2 #1       2.789    4.044    5.922   -1.878   -1.086  4.193  0.068 
 C6 #5      C3 #2       2.793    3.981    5.839   -1.858    1.971  4.193  0.068 
 C7 #6      C4 #3       2.788    4.049    5.928   -1.879   -1.086  4.193  0.068 
 C9 #7      C2 #1       2.690    4.264    6.196   -1.932    2.100  4.075  0.067 
 C9 #7      C3 #2       4.073   -0.067    0.067   -0.133   -3.383  4.075  0.067 
 C9 #7      C6 #5       3.586    0.018    0.324   -0.306   -2.877  4.075  0.067 
 C10 #8     C3 #2       3.610    0.006    0.299   -0.293   -6.787  4.075  0.067 
 C10 #8     C6 #5       4.103   -0.066    0.061   -0.127   -7.975  4.075  0.067 
 C10 #8     C7 #6       2.720    3.838    5.640   -1.802    4.934  4.075  0.067 
 C11 #9     C2 #1       3.598    0.004    0.292   -0.288    3.401  4.055  0.066 
 C11 #9     C7 #6       4.120   -0.065    0.054   -0.119    3.967  4.055  0.066 
 C13 #10    C9 #7       4.439   -0.048    0.014   -0.062   10.139  3.938  0.068 
 C13 #10    C10 #8      3.749   -0.061    0.126   -0.187   21.338  3.938  0.068 
 C14 #11    C9 #7       4.476   -0.046    0.013   -0.058   10.055  3.938  0.068 
 C14 #11    C10 #8      3.753   -0.061    0.124   -0.185   21.316  3.938  0.068 
 C17 #12    C2 #1       3.482    0.088    0.458   -0.370    2.172  4.075  0.067 
 C17 #12    C3 #2       4.267   -0.062    0.037   -0.098   -3.231  4.075  0.067 
 C17 #12    C7 #6       4.066   -0.067    0.068   -0.135    1.864  4.075  0.067 
 C17 #12    C9 #7       3.712   -0.056    0.143   -0.200    5.191  3.938  0.068 
 C17 #12    C11 #9      3.067    0.567    1.226   -0.660   13.510  3.914  0.068 
 O1 #13     C4 #3       3.637   -0.041    0.169   -0.210    3.673  3.936  0.063 
 O1 #13     C5 #4       4.157   -0.057    0.031   -0.088    4.292  3.936  0.063 
 O1 #13     C6 #5       3.693   -0.050    0.140   -0.190    3.618  3.936  0.063 
 O1 #13     C14 #11     4.176   -0.052    0.018   -0.070  -13.944  3.771  0.068 
 O1 #13     C17 #12     2.756    1.465    2.497   -1.032   -9.009  3.771  0.068 
 O8 #14     C3 #2       3.692   -0.050    0.140   -0.190    3.619  3.936  0.063 
 O8 #14     C4 #3       4.155   -0.057    0.031   -0.088    4.294  3.936  0.063 
 O8 #14     C5 #4       3.635   -0.041    0.170   -0.211    3.675  3.936  0.063 
 O8 #14     C11 #9      3.746   -0.069    0.068   -0.137  -14.362  3.742  0.069 
 O8 #14     C17 #12     4.113   -0.055    0.022   -0.077   -8.097  3.771  0.068 
 O8 #14     O1 #13      2.906    0.310    0.879   -0.568   11.072  3.558  0.076 
 O16 #15    C2 #1       3.074    0.551    1.174   -0.623   -3.684  3.936  0.063 
 O16 #15    C3 #2       4.226   -0.054    0.025   -0.079    6.523  3.936  0.063 
 O16 #15    C6 #5       4.505   -0.041    0.011   -0.052    6.124  3.936  0.063 
 O16 #15    C7 #6       3.277    0.168    0.581   -0.412   -4.611  3.936  0.063 
 O16 #15    C13 #10     4.184   -0.051    0.018   -0.069  -21.500  3.771  0.068 
 O16 #15    O8 #14      2.942    0.240    0.765   -0.525   16.897  3.558  0.076 
 N12 #16    C9 #7       3.230    0.123    0.528   -0.405  -16.877  3.819  0.068 
 N12 #16    C17 #12     3.405   -0.004    0.285   -0.288  -21.368  3.819  0.068 
 N12 #16    O1 #13      3.602   -0.074    0.079   -0.153   19.628  3.621  0.074 
 N12 #16    O16 #15     2.768    0.888    1.728   -0.841   39.297  3.621  0.074 
 N15 #17    C2 #1       3.994   -0.064    0.060   -0.125   -5.378  3.975  0.064 
 N15 #17    C9 #7       3.303    0.056    0.407   -0.351  -16.509  3.819  0.068 
 N15 #17    C17 #12     4.033   -0.062    0.034   -0.095  -18.080  3.819  0.068 
 N15 #17    O1 #13      2.746    0.991    1.876   -0.885   25.638  3.621  0.074 
 N15 #17    O16 #15     3.595   -0.074    0.081   -0.154   30.375  3.621  0.074 
 H3 #18     C5 #4       3.399   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H3 #18     C6 #5       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H3 #18     C7 #6       3.407   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H3 #18     O1 #13      2.575    0.351    0.721   -0.370   -5.158  3.325  0.035 
 H4 #19     C2 #1       3.402   -0.005    0.095   -0.100    0.893  3.793  0.025 
 H4 #19     C6 #5       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #19     C7 #6       3.876   -0.024    0.019   -0.043    1.047  3.793  0.025 
 H4 #19     H3 #18      2.477    0.056    0.197   -0.141    2.218  2.970  0.022 
 H5 #20     C2 #1       3.877   -0.024    0.019   -0.043    1.047  3.793  0.025 
 H5 #20     C3 #2       3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #20     C7 #6       3.399   -0.004    0.096   -0.100    0.894  3.793  0.025 
 H5 #20     H4 #19      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #21     C2 #1       3.404   -0.005    0.095   -0.099    0.892  3.793  0.025 
 H6 #21     C3 #2       3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H6 #21     C4 #3       3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H6 #21     O8 #14      2.568    0.366    0.742   -0.377   -5.173  3.325  0.035 
 H6 #21     H5 #20      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H91 #22    C2 #1       3.729   -0.024    0.031   -0.055    0.000  3.793  0.025 
 H91 #22    C7 #6       3.222    0.039    0.181   -0.142    0.000  3.793  0.025 
 H91 #22    C11 #9      2.728    0.339    0.664   -0.325    0.000  3.563  0.029 
 H91 #22    O1 #13      3.393   -0.035    0.027   -0.062    0.000  3.325  0.035 
 H91 #22    O16 #15     2.631    0.253    0.575   -0.323    0.000  3.325  0.035 
 H91 #22    N12 #16     3.048   -0.004    0.132   -0.136    0.000  3.409  0.033 
 H92 #23    C2 #1       2.979    0.198    0.433   -0.235    0.000  3.793  0.025 
 H92 #23    C6 #5       3.879   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H92 #23    C7 #6       2.711    0.688    1.118   -0.430    0.000  3.793  0.025 
 H92 #23    C11 #9      2.673    0.447    0.817   -0.370    0.000  3.563  0.029 
 H92 #23    O1 #13      2.738    0.121    0.370   -0.249    0.000  3.325  0.035 
 H92 #23    O16 #15     3.386   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H92 #23    N12 #16     3.569   -0.030    0.018   -0.049    0.000  3.409  0.033 
 H92 #23    N15 #17     3.105   -0.015    0.106   -0.121    0.000  3.409  0.033 
 H12 #24    C9 #7       3.301   -0.033    0.030   -0.063   12.485  3.276  0.033 
 H12 #24    C10 #8      2.678    0.131    0.376   -0.245   27.317  3.276  0.033 
 H12 #24    C14 #11     3.365   -0.032    0.023   -0.055   16.066  3.276  0.033 
 H12 #24    C17 #12     3.176   -0.032    0.049   -0.081   12.969  3.276  0.033 
 H12 #24    O16 #15     2.452   -0.019    0.021   -0.039  -33.445  2.469  0.019 
 H12 #24    N15 #17     3.152   -0.036    0.035   -0.071  -27.789  3.146  0.036 
 H12 #24    H91 #22     2.891   -0.020    0.013   -0.034    0.000  2.792  0.021 
 H131 #25   C11 #9      3.020    0.049    0.218   -0.169    0.000  3.563  0.029 
 H131 #25   N15 #17     3.108   -0.015    0.104   -0.120    0.000  3.409  0.033 
 H131 #25   H12 #24     2.677   -0.020    0.036   -0.056    0.000  2.792  0.021 
 H132 #26   C11 #9      3.020    0.049    0.217   -0.169    0.000  3.563  0.029 
 H132 #26   N15 #17     3.107   -0.015    0.105   -0.120    0.000  3.409  0.033 
 H132 #26   H12 #24     2.647   -0.018    0.041   -0.060    0.000  2.792  0.021 
 H141 #27   C11 #9      3.019    0.049    0.218   -0.169    0.000  3.563  0.029 
 H141 #27   N12 #16     3.106   -0.015    0.105   -0.120    0.000  3.409  0.033 
 H141 #27   H131 #25    2.361    0.143    0.334   -0.191    0.000  2.970  0.022 
 H141 #27   H132 #26    2.965   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H142 #28   C11 #9      3.019    0.049    0.218   -0.169    0.000  3.563  0.029 
 H142 #28   N12 #16     3.105   -0.015    0.105   -0.120    0.000  3.409  0.033 
 H142 #28   H131 #25    2.965   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H142 #28   H132 #26    2.360    0.144    0.336   -0.192    0.000  2.970  0.022 
 H15 #29    C2 #1       3.542   -0.029    0.019   -0.048    3.432  3.403  0.031 
 H15 #29    C9 #7       3.438   -0.030    0.018   -0.048   11.996  3.276  0.033 
 H15 #29    C10 #8      2.701    0.111    0.342   -0.232   27.093  3.276  0.033 
 H15 #29    C13 #10     3.365   -0.032    0.023   -0.055   16.066  3.276  0.033 
 H15 #29    O1 #13      2.423   -0.019    0.024   -0.043  -21.901  2.469  0.019 
 H15 #29    N12 #16     3.154   -0.036    0.035   -0.071  -27.770  3.146  0.036 
 H15 #29    H141 #27    2.672   -0.019    0.037   -0.056    0.000  2.792  0.021 
 H15 #29    H142 #28    2.642   -0.018    0.042   -0.061    0.000  2.792  0.021 
 H171 #30   C2 #1       3.931   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H171 #30   C10 #8      2.638    0.585    1.004   -0.419    0.000  3.599  0.028 
 H171 #30   C11 #9      2.761    0.284    0.585   -0.300    0.000  3.563  0.029 
 H171 #30   O1 #13      2.896    0.021    0.194   -0.174    0.000  3.325  0.035 
 H171 #30   N12 #16     3.021    0.003    0.147   -0.144    0.000  3.409  0.033 
 H171 #30   N15 #17     3.508   -0.032    0.023   -0.054    0.000  3.409  0.033 
 H172 #31   C2 #1       2.989    0.188    0.418   -0.231    0.000  3.793  0.025 
 H172 #31   C3 #2       3.490   -0.015    0.070   -0.085    0.000  3.793  0.025 
 H172 #31   C7 #6       3.714   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H172 #31   C10 #8      2.756    0.330    0.647   -0.317    0.000  3.599  0.028 
 H172 #31   C11 #9      3.685   -0.027    0.019   -0.046    0.000  3.563  0.029 
 H172 #31   O1 #13      2.575    0.352    0.722   -0.370    0.000  3.325  0.035 
 H173 #32   C10 #8      3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUVHUX10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    S3 #3        16    N1 #4        38
 N2 #5        38    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10        2    C6 #11        2    C7 #12        3
 C8 #13        2    C9 #14        2    C10 #15       1    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H101 #21      5    H102 #22      5    H103 #23      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      S3 #3       S=C    N1 #4       NPYD
 N2 #5       NPYD   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      C=C    C6 #11      C=C    C7 #12      CSS 
 C8 #13      C=C    C9 #14      C=C    C10 #15     CR     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H101 #21    HC     H102 #22    HC     H103 #23    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.101    S2 #2     -0.141    S3 #3     -0.380    N1 #4     -0.620
 N2 #5     -0.620    C1 #6      0.338    C2 #7      0.160    C3 #8      0.160
 C4 #9      0.160    C5 #10    -0.178    C6 #11    -0.150    C7 #12     0.507
 C8 #13    -0.124    C9 #14     0.101    C10 #15    0.138    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H101 #21   0.000    H102 #22   0.000    H103 #23   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H101 #21   0.000    H102 #22   0.000    H103 #23   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     64.08285
 
 Bond Stretching          2.64145
 Angle Bending            4.60543
 Out-of-Plane Bending     0.04486
 Stretch-Bend             0.92948
 Bond Torsion
     Rotatable Bonds     -1.13855
     Ring Bonds          -0.21512
     Total Torsion       -1.35367
 Nonbonded
     vdW Repulsion       51.53736
     vdW Attraction     -24.95833
     Net vdW             26.57903
 Electrostatic           30.63628
 
     RMS gradient =  3.04E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S2 #2         15   15     0      2.028    2.050   -0.022     0.094     2.531
 S1 #1      C9 #14        15    2     0      1.748    1.720    0.028     0.203     3.896
 S2 #2      C7 #12        15    3     0      1.757    1.748    0.009     0.022     3.536
 S3 #3      C7 #12        16    3     0      1.677    1.665    0.012     0.046     4.735
 N1 #4      C1 #6         38   37     0      1.357    1.333    0.024     0.220     5.737
 N1 #4      C4 #9         38   37     0      1.354    1.333    0.021     0.175     5.737
 N2 #5      C2 #7         38   37     0      1.357    1.333    0.024     0.224     5.737
 N2 #5      C3 #8         38   37     0      1.350    1.333    0.017     0.122     5.737
 C1 #6      C2 #7         37   37     0      1.394    1.374    0.020     0.148     5.573
 C1 #6      C5 #10        37    2     1      1.471    1.449    0.022     0.160     5.007
 C2 #7      H2 #16        37    5     0      1.085    1.084    0.001     0.000     5.306
 C3 #8      C4 #9         37   37     0      1.384    1.374    0.010     0.040     5.573
 C3 #8      H3 #17        37    5     0      1.084    1.084    0.000     0.000     5.306
 C4 #9      H4 #18        37    5     0      1.084    1.084    0.000     0.000     5.306
 C5 #10     C6 #11         2    2     0      1.346    1.333    0.013     0.114     9.505
 C5 #10     H5 #19         2    5     0      1.086    1.083    0.003     0.002     5.170
 C6 #11     C9 #14         2    2     1      1.460    1.430    0.030     0.326     5.310
 C6 #11     H6 #20         2    5     0      1.089    1.083    0.006     0.013     5.170
 C7 #12     C8 #13         3    2     1      1.502    1.468    0.034     0.346     4.565
 C8 #13     C9 #14         2    2     0      1.353    1.333    0.020     0.254     9.505
 C8 #13     C10 #15        2    1     0      1.502    1.482    0.020     0.129     4.539
 C10 #15    H101 #21       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #15    H102 #22       1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #15    H103 #23       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.6415


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      C9    15   15    2    0      94.396     97.789     -3.393      0.377      1.457
 S1   S2 #2      C7    15   15    3    0      95.661     99.399     -3.738      0.441      1.403
 C1   N1 #4      C4    37   38   37    0     115.902    115.406      0.496      0.006      1.085
 C2   N2 #5      C3    37   38   37    0     115.079    115.406     -0.327      0.003      1.085
 N1   C1 #6      C2    38   37   37    0     120.957    126.139     -5.182      0.364      0.596
 N1   C1 #6      C5    38   37    2    1     117.974    117.220      0.754      0.013      1.029
 C2   C1 #6      C5    37   37    2    1     121.069    119.695      1.374      0.029      0.712
 N2   C2 #7      C1    38   37   37    0     123.199    126.139     -2.940      0.115      0.596
 N2   C2 #7      H2    38   37    5    0     114.988    115.588     -0.600      0.005      0.693
 C1   C2 #7      H2    37   37    5    0     121.813    120.571      1.242      0.019      0.563
 N2   C3 #8      C4    38   37   37    0     122.261    126.139     -3.878      0.202      0.596
 N2   C3 #8      H3    38   37    5    0     116.131    115.588      0.543      0.004      0.693
 C4   C3 #8      H3    37   37    5    0     121.608    120.571      1.037      0.013      0.563
 N1   C4 #9      C3    38   37   37    0     122.602    126.139     -3.537      0.167      0.596
 N1   C4 #9      H4    38   37    5    0     115.970    115.588      0.382      0.002      0.693
 C3   C4 #9      H4    37   37    5    0     121.428    120.571      0.857      0.009      0.563
 C1   C5 #10     C6    37    2    2    1     123.656    117.508      6.148      0.474      0.598
 C1   C5 #10     H5    37    2    5    1     115.226    117.423     -2.197      0.053      0.491
 C6   C5 #10     H5     2    2    5    0     121.116    121.004      0.112      0.000      0.535
 C5   C6 #11     C9     2    2    2    1     127.017    121.550      5.467      0.471      0.747
 C5   C6 #11     H6     2    2    5    0     117.214    121.004     -3.790      0.173      0.535
 C9   C6 #11     H6     2    2    5    1     115.768    118.442     -2.674      0.074      0.463
 S2   C7 #12     S3    15    3   16    0     120.996    124.329     -3.333      0.245      0.981
 S2   C7 #12     C8    15    3    2    1     111.417    112.105     -0.688      0.011      1.057
 S3   C7 #12     C8    16    3    2    1     127.573    124.850      2.723      0.141      0.881
 C7   C8 #13     C9     3    2    2    1     115.276    111.297      3.979      0.184      0.545
 C7   C8 #13     C10    3    2    1    1     117.915    116.104      1.811      0.050      0.698
 C9   C8 #13     C10    2    2    1    0     126.780    122.141      4.639      0.307      0.672
 S1   C9 #14     C6    15    2    2    1     118.692    119.466     -0.774      0.013      0.949
 S1   C9 #14     C8    15    2    2    0     117.611    121.553     -3.942      0.326      0.931
 C6   C9 #14     C8     2    2    2    1     123.487    121.550      1.937      0.061      0.747
 C8   C10 #15    H101   2    1    5    0     113.241    110.292      2.949      0.118      0.632
 C8   C10 #15    H102   2    1    5    0     110.783    110.292      0.491      0.003      0.632
 C8   C10 #15    H103   2    1    5    0     110.471    110.292      0.179      0.000      0.632
 H101 C10 #15    H102   5    1    5    0     105.597    108.836     -3.239      0.121      0.516
 H101 C10 #15    H103   5    1    5    0     107.766    108.836     -1.070      0.013      0.516
 H102 C10 #15    H103   5    1    5    0     108.766    108.836     -0.070      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.6054


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      C9    15   15    2    0      94.396     -3.393     -0.022      0.047      0.250
 C9   S1 #1      S2     2   15   15    0      94.396     -3.393      0.028     -0.059      0.250
 S1   S2 #2      C7    15   15    3    0      95.661     -3.738     -0.022      0.052      0.250
 C7   S2 #2      S1     3   15   15    0      95.661     -3.738      0.009     -0.022      0.250
 C1   N1 #4      C4    37   38   37    0     115.902      0.496      0.024     -0.010     -0.342
 C4   N1 #4      C1    37   38   37    0     115.902      0.496      0.021     -0.009     -0.342
 C2   N2 #5      C3    37   38   37    0     115.079     -0.327      0.024      0.007     -0.342
 C3   N2 #5      C2    37   38   37    0     115.079     -0.327      0.017      0.005     -0.342
 N1   C1 #6      C2    38   37   37    0     120.957     -5.182      0.024      0.143     -0.466
 C2   C1 #6      N1    37   37   38    0     120.957     -5.182      0.020      0.108     -0.424
 N1   C1 #6      C5    38   37    2    1     117.974      0.754      0.024      0.013      0.300
 C5   C1 #6      N1     2   37   38    1     117.974      0.754      0.022      0.012      0.300
 C2   C1 #6      C5    37   37    2    1     121.069      1.374      0.020      0.016      0.235
 C5   C1 #6      C2     2   37   37    1     121.069      1.374      0.022      0.024      0.321
 N2   C2 #7      C1    38   37   37    0     123.199     -2.940      0.024      0.082     -0.466
 C1   C2 #7      N2    37   37   38    0     123.199     -2.940      0.020      0.061     -0.424
 N2   C2 #7      H2    38   37    5    0     114.988     -0.600      0.024     -0.014      0.389
 H2   C2 #7      N2     5   37   38    0     114.988     -0.600      0.001      0.000      0.267
 C1   C2 #7      H2    37   37    5    0     121.813      1.242      0.020      0.015      0.250
 H2   C2 #7      C1     5   37   37    0     121.813      1.242      0.001      0.001      0.279
 N2   C3 #8      C4    38   37   37    0     122.261     -3.878      0.017      0.079     -0.466
 C4   C3 #8      N2    37   37   38    0     122.261     -3.878      0.010      0.042     -0.424
 N2   C3 #8      H3    38   37    5    0     116.131      0.543      0.017      0.009      0.389
 H3   C3 #8      N2     5   37   38    0     116.131      0.543      0.000      0.000      0.267
 C4   C3 #8      H3    37   37    5    0     121.608      1.037      0.010      0.007      0.250
 H3   C3 #8      C4     5   37   37    0     121.608      1.037      0.000      0.000      0.279
 N1   C4 #9      C3    38   37   37    0     122.602     -3.537      0.021      0.087     -0.466
 C3   C4 #9      N1    37   37   38    0     122.602     -3.537      0.010      0.038     -0.424
 N1   C4 #9      H4    38   37    5    0     115.970      0.382      0.021      0.008      0.389
 H4   C4 #9      N1     5   37   38    0     115.970      0.382      0.000      0.000      0.267
 C3   C4 #9      H4    37   37    5    0     121.428      0.857      0.010      0.005      0.250
 H4   C4 #9      C3     5   37   37    0     121.428      0.857      0.000      0.000      0.279
 C1   C5 #10     C6    37    2    2    2     123.656      6.148      0.022      0.057      0.172
 C6   C5 #10     C1     2    2   37    2     123.656      6.148      0.013      0.029      0.143
 C1   C5 #10     H5    37    2    5    2     115.226     -2.197      0.022     -0.034      0.288
 H5   C5 #10     C1     5    2   37    2     115.226     -2.197      0.003     -0.002      0.153
 C6   C5 #10     H5     2    2    5    0     121.116      0.112      0.013      0.001      0.207
 H5   C5 #10     C6     5    2    2    0     121.116      0.112      0.003      0.000      0.157
 C5   C6 #11     C9     2    2    2    1     127.017      5.467      0.013      0.039      0.219
 C9   C6 #11     C5     2    2    2    1     127.017      5.467      0.030      0.103      0.250
 C5   C6 #11     H6     2    2    5    0     117.214     -3.790      0.013     -0.026      0.207
 H6   C6 #11     C5     5    2    2    0     117.214     -3.790      0.006     -0.009      0.157
 C9   C6 #11     H6     2    2    5    1     115.768     -2.674      0.030     -0.054      0.267
 H6   C6 #11     C9     5    2    2    1     115.768     -2.674      0.006     -0.006      0.159
 S2   C7 #12     S3    15    3   16    0     120.996     -3.333      0.009     -0.039      0.500
 S3   C7 #12     S2    16    3   15    0     120.996     -3.333      0.012     -0.049      0.500
 S2   C7 #12     C8    15    3    2    1     111.417     -0.688      0.009     -0.008      0.500
 C8   C7 #12     S2     2    3   15    1     111.417     -0.688      0.034     -0.017      0.300
 S3   C7 #12     C8    16    3    2    1     127.573      2.723      0.012      0.040      0.500
 C8   C7 #12     S3     2    3   16    1     127.573      2.723      0.034      0.069      0.300
 C7   C8 #13     C9     3    2    2    2     115.276      3.979      0.034      0.038      0.112
 C9   C8 #13     C7     2    2    3    2     115.276      3.979      0.020      0.030      0.155
 C7   C8 #13     C10    3    2    1    2     117.915      1.811      0.034      0.045      0.292
 C10  C8 #13     C7     1    2    3    2     117.915      1.811      0.020      0.023      0.244
 C9   C8 #13     C10    2    2    1    0     126.780      4.639      0.020      0.047      0.207
 C10  C8 #13     C9     1    2    2    0     126.780      4.639      0.020      0.048      0.203
 S1   C9 #14     C6    15    2    2    1     118.692     -0.774      0.028     -0.027      0.500
 C6   C9 #14     S1     2    2   15    1     118.692     -0.774      0.030     -0.018      0.300
 S1   C9 #14     C8    15    2    2    0     117.611     -3.942      0.028     -0.137      0.500
 C8   C9 #14     S1     2    2   15    0     117.611     -3.942      0.020     -0.058      0.300
 C6   C9 #14     C8     2    2    2    1     123.487      1.937      0.030      0.037      0.250
 C8   C9 #14     C6     2    2    2    1     123.487      1.937      0.020      0.021      0.219
 C8   C10 #15    H101   2    1    5    0     113.241      2.949      0.020      0.035      0.234
 H101 C10 #15    C8     5    1    2    0     113.241      2.949      0.000      0.000      0.088
 C8   C10 #15    H102   2    1    5    0     110.783      0.491      0.020      0.006      0.234
 H102 C10 #15    C8     5    1    2    0     110.783      0.491      0.002      0.000      0.088
 C8   C10 #15    H103   2    1    5    0     110.471      0.179      0.020      0.002      0.234
 H103 C10 #15    C8     5    1    2    0     110.471      0.179      0.002      0.000      0.088
 H101 C10 #15    H102   5    1    5    0     105.597     -3.239      0.000      0.000      0.115
 H102 C10 #15    H101   5    1    5    0     105.597     -3.239      0.002     -0.002      0.115
 H101 C10 #15    H103   5    1    5    0     107.766     -1.070      0.000      0.000      0.115
 H103 C10 #15    H101   5    1    5    0     107.766     -1.070      0.002     -0.001      0.115
 H102 C10 #15    H103   5    1    5    0     108.766     -0.070      0.002      0.000      0.115
 H103 C10 #15    H102   5    1    5    0     108.766     -0.070      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9295


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C5 #10        38 37 37  2        -0.103       0.000      0.035
 N1   C1   C5   C2 #7         38 37  2 37         0.100       0.000      0.035
 C2   C1   C5   N1 #4         37 37  2 38        -0.103       0.000      0.035
 N2   C2   C1   H2 #16        38 37 37  5         0.000       0.000      0.046
 N2   C2   H2   C1 #6         38 37  5 37         0.000       0.000      0.046
 C1   C2   H2   N2 #5         37 37  5 38         0.000       0.000      0.046
 N2   C3   C4   H3 #17        38 37 37  5         0.000       0.000      0.046
 N2   C3   H3   C4 #9         38 37  5 37         0.000       0.000      0.046
 C4   C3   H3   N2 #5         37 37  5 38         0.000       0.000      0.046
 N1   C4   C3   H4 #18        38 37 37  5         0.000       0.000      0.046
 N1   C4   H4   C3 #8         38 37  5 37         0.000       0.000      0.046
 C3   C4   H4   N1 #4         37 37  5 38         0.000       0.000      0.046
 C1   C5   C6   H5 #19        37  2  2  5         0.499       0.000      0.017
 C1   C5   H5   C6 #11        37  2  5  2        -0.460       0.000      0.017
 C6   C5   H5   C1 #6          2  2  5 37         0.486       0.000      0.017
 C5   C6   C9   H6 #20         2  2  2  5         0.155       0.000      0.013
 C5   C6   H6   C9 #14         2  2  5  2        -0.139       0.000      0.013
 C9   C6   H6   C5 #10         2  2  5  2         0.138       0.000      0.013
 S2   C7   S3   C8 #13        15  3 16  2        -1.196       0.004      0.130
 S2   C7   C8   S3 #3         15  3  2 16         1.101       0.003      0.130
 S3   C7   C8   S2 #2         16  3  2 15        -1.294       0.005      0.130
 C7   C8   C9   C10 #15        3  2  2  1         1.616       0.001      0.026
 C7   C8   C10  C9 #14         3  2  1  2        -1.654       0.002      0.026
 C9   C8   C10  C7 #12         2  2  1  3         1.825       0.002      0.026
 S1   C9   C6   C8 #13        15  2  2  2        -4.492       0.009      0.020
 S1   C9   C8   C6 #11        15  2  2  2         4.446       0.009      0.020
 C6   C9   C8   S1 #1          2  2  2 15        -4.725       0.010      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0449


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   S2 #2      C7 #12     S3       15  15   3  16     0     159.249     0.179   0.000   1.423   0.000
 S1   S2 #2      C7 #12     C8       15  15   3   2     2     -22.036     0.200   0.000   1.423   0.000
 S1   C9 #14     C6 #11     C5       15   2   2   2     1     -22.470     0.263   0.000   1.800   0.000
 S1   C9 #14     C6 #11     H6       15   2   2   5     1     157.357     0.267   0.000   1.800   0.000
 S1   C9 #14     C8 #13     C7       15   2   2   3     0       3.073     0.034   0.000  12.000   0.000
 S1   C9 #14     C8 #13     C10      15   2   2   1     0    -178.945     0.004   0.000  12.000   0.000
 S2   S1 #1      C9 #14     C6       15  15   2   2     2     168.907     0.053   0.000   1.423   0.000
 S2   S1 #1      C9 #14     C8       15  15   2   2     0     -16.163     0.110   0.000   1.423   0.000
 S2   C7 #12     C8 #13     C9       15   3   2   2     1      14.997     0.167   0.000   2.500   0.000
 S2   C7 #12     C8 #13     C10      15   3   2   1     1    -163.173     0.209   0.000   2.500   0.000
 S3   C7 #12     C8 #13     C9       16   3   2   2     1    -166.392     0.138   0.000   2.500   0.000
 S3   C7 #12     C8 #13     C10      16   3   2   1     1      15.437     0.177   0.000   2.500   0.000
 N1   C1 #6      C2 #7      N2       38  37  37  38     0      -0.027     0.000   0.000   7.000   0.000
 N1   C1 #6      C2 #7      H2       38  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 N1   C1 #6      C5 #10     C6       38  37   2   2     1       0.992     0.001   0.000   2.000   0.000
 N1   C1 #6      C5 #10     H5       38  37   2   5     1    -178.456     0.001   0.000   2.000   0.000
 N1   C4 #9      C3 #8      N2       38  37  37  38     0       0.008     0.000   0.000   7.000   0.000
 N1   C4 #9      C3 #8      H3       38  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 N2   C2 #7      C1 #6      C5       38  37  37   2     0    -179.907     0.000   0.000   7.000   0.000
 N2   C3 #8      C4 #9      H4       38  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C1   N1 #4      C4 #9      C3       37  38  37  37     0      -0.075     0.000   0.000   7.000   0.000
 C1   N1 #4      C4 #9      H4       37  38  37   5     0     179.927     0.000   0.000   7.000   0.000
 C1   C2 #7      N2 #5      C3       37  37  38  37     0      -0.040     0.000   0.000   7.000   0.000
 C1   C5 #10     C6 #11     C9       37   2   2   2     0     179.868     0.000   0.000  12.000   0.000
 C1   C5 #10     C6 #11     H6       37   2   2   5     0       0.043     0.000   0.000  12.000   0.000
 C2   N2 #5      C3 #8      C4       37  38  37  37     0       0.050     0.000   0.000   7.000   0.000
 C2   N2 #5      C3 #8      H3       37  38  37   5     0    -179.947     0.000   0.000   7.000   0.000
 C2   C1 #6      N1 #4      C4       37  37  38  37     0       0.083     0.000   0.000   7.000   0.000
 C2   C1 #6      C5 #10     C6       37  37   2   2     1    -179.125     0.001   0.000   1.542   0.434
 C2   C1 #6      C5 #10     H5       37  37   2   5     1       1.427    -0.356   0.000   1.308  -0.357
 C3   N2 #5      C2 #7      H2       37  38  37   5     0     179.935     0.000   0.000   7.000   0.000
 C4   N1 #4      C1 #6      C5       37  38  37   2     0     179.966     0.000   0.000   7.000   0.000
 C5   C1 #6      C2 #7      H2        2  37  37   5     0       0.120     0.000   0.000   7.000   0.000
 C5   C6 #11     C9 #14     C8        2   2   2   2     1     162.918     0.306   0.094   1.621   0.877
 C6   C9 #14     C8 #13     C7        2   2   2   3     0     177.739     0.019   0.000  12.000   0.000
 C6   C9 #14     C8 #13     C10       2   2   2   1     0      -4.279     0.067   0.000  12.000   0.000
 C7   S2 #2      S1 #1      C9        3  15  15   2     0      19.954    -1.574  -1.400  -8.300   1.000
 C7   C8 #13     C10 #15    H101      3   2   1   5     2     164.648    -0.017   0.000   0.000  -0.108
 C7   C8 #13     C10 #15    H102      3   2   1   5     2      46.226    -0.013   0.000   0.000  -0.108
 C7   C8 #13     C10 #15    H103      3   2   1   5     2     -74.370    -0.015   0.000   0.000  -0.108
 C8   C9 #14     C6 #11     H6        2   2   2   5     1     -17.255    -0.269   0.317   1.421  -0.870
 C9   C6 #11     C5 #10     H5        2   2   2   5     0      -0.715     0.002   0.000  12.000   0.000
 C9   C8 #13     C10 #15    H101      2   2   1   5     0     -13.287     0.000   0.501  -0.410  -0.535
 C9   C8 #13     C10 #15    H102      2   2   1   5     0    -131.709    -0.631   0.501  -0.410  -0.535
 C9   C8 #13     C10 #15    H103      2   2   1   5     0     107.695    -0.679   0.501  -0.410  -0.535
 H3   C3 #8      C4 #9      H4        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H5   C5 #10     C6 #11     H6        5   2   2   5     0     179.460     0.001   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.3537


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    56.077    26.579    51.537   -24.958    30.636    -1.139

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S3 #3      S1 #1       4.418   -0.258    0.360   -0.618    2.139  4.529  0.263 
 N2 #5      N1 #4       2.834    0.960    1.822   -0.862   33.190  3.735  0.072 
 C1 #6      S1 #1       4.634   -0.112    0.048   -0.160   -2.423  4.286  0.134 
 C3 #8      C1 #6       2.693    5.603    7.945   -2.342    4.916  4.193  0.068 
 C4 #9      C2 #7       2.665    6.150    8.651   -2.501    2.348  4.193  0.068 
 C5 #10     S1 #1       3.183    2.366    4.201   -1.835    1.388  4.286  0.134 
 C5 #10     S2 #2       4.932   -0.085    0.021   -0.106    1.676  4.286  0.134 
 C5 #10     N2 #5       3.758   -0.053    0.142   -0.195    7.235  3.995  0.065 
 C5 #10     C3 #8       4.163   -0.068    0.074   -0.142   -2.250  4.193  0.068 
 C5 #10     C4 #9       3.646    0.044    0.381   -0.337   -1.923  4.193  0.068 
 C6 #11     S2 #2       4.194   -0.132    0.176   -0.308    1.241  4.286  0.134 
 C6 #11     S3 #3       5.306   -0.068    0.013   -0.081    3.534  4.459  0.128 
 C6 #11     N1 #4       2.854    1.845    2.994   -1.149    7.976  3.995  0.065 
 C6 #11     C2 #7       3.738   -0.004    0.283   -0.287   -1.578  4.193  0.068 
 C6 #11     C4 #9       4.206   -0.068    0.065   -0.133   -1.872  4.193  0.068 
 C7 #12     C6 #11      3.804   -0.047    0.169   -0.217   -4.911  4.095  0.067 
 C8 #13     C5 #10      3.721    0.003    0.299   -0.295    1.459  4.193  0.068 
 C9 #14     S3 #3       4.005   -0.028    0.487   -0.514   -2.357  4.459  0.128 
 C9 #14     N1 #4       4.311   -0.055    0.024   -0.079   -4.769  3.995  0.065 
 C9 #14     C1 #6       3.867   -0.043    0.187   -0.230    2.173  4.193  0.068 
 C10 #15    S1 #1       4.117   -0.127    0.156   -0.283   -0.834  4.180  0.128 
 C10 #15    S2 #2       4.087   -0.126    0.171   -0.297   -1.173  4.180  0.128 
 C10 #15    S3 #3       3.247    2.091    3.711   -1.620   -3.967  4.372  0.118 
 C10 #15    C5 #10      4.369   -0.057    0.027   -0.084   -1.853  4.075  0.067 
 C10 #15    C6 #11      3.059    1.023    1.875   -0.852   -1.661  4.075  0.067 
 H2 #16     N1 #4       3.382   -0.032    0.041   -0.073   -6.748  3.450  0.032 
 H2 #16     C3 #8       3.251    0.029    0.163   -0.134    1.811  3.793  0.025 
 H2 #16     C4 #9       3.750   -0.025    0.028   -0.053    2.098  3.793  0.025 
 H2 #16     C5 #10      2.745    0.596    0.994   -0.397   -2.384  3.793  0.025 
 H3 #17     N1 #4       3.384   -0.032    0.041   -0.072   -6.745  3.450  0.032 
 H3 #17     C1 #6       3.777   -0.025    0.026   -0.051    4.405  3.793  0.025 
 H3 #17     C2 #7       3.259    0.027    0.158   -0.132    1.806  3.793  0.025 
 H4 #18     N2 #5       3.377   -0.032    0.042   -0.073   -6.759  3.450  0.032 
 H4 #18     C1 #6       3.268    0.024    0.154   -0.130    3.810  3.793  0.025 
 H4 #18     C2 #7       3.749   -0.025    0.029   -0.053    2.098  3.793  0.025 
 H4 #18     H3 #17      2.517    0.037    0.163   -0.126    2.183  2.970  0.022 
 H5 #19     S1 #1       2.849    1.055    1.765   -0.711   -1.735  3.929  0.044 
 H5 #19     N1 #4       3.370   -0.031    0.043   -0.074   -6.773  3.450  0.032 
 H5 #19     C2 #7       2.661    0.848    1.333   -0.485    2.205  3.793  0.025 
 H5 #19     C9 #14      2.796    0.477    0.830   -0.353    1.326  3.793  0.025 
 H5 #19     H2 #16      2.458    0.066    0.214   -0.147    2.979  2.970  0.022 
 H6 #20     S1 #1       3.711   -0.038    0.091   -0.129   -1.003  3.929  0.044 
 H6 #20     N1 #4       2.482    0.831    1.368   -0.537  -12.198  3.450  0.032 
 H6 #20     C1 #6       2.671    0.813    1.286   -0.473    4.645  3.793  0.025 
 H6 #20     C2 #7       4.056   -0.021    0.010   -0.032    1.941  3.793  0.025 
 H6 #20     C4 #9       3.790   -0.025    0.025   -0.049    2.075  3.793  0.025 
 H6 #20     C8 #13      2.702    0.715    1.154   -0.439   -1.680  3.793  0.025 
 H6 #20     C10 #15     2.729    0.377    0.713   -0.337    2.477  3.599  0.028 
 H6 #20     H5 #19      3.064   -0.021    0.014   -0.035    1.800  2.970  0.022 
 H101 #21   S3 #3       4.330   -0.036    0.023   -0.058    0.000  4.159  0.038 
 H101 #21   C5 #10      3.917   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H101 #21   C6 #11      2.714    0.681    1.108   -0.427    0.000  3.793  0.025 
 H101 #21   C7 #12      3.506   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H101 #21   C9 #14      2.755    0.571    0.959   -0.388    0.000  3.793  0.025 
 H101 #21   H6 #20      2.125    0.597    0.972   -0.375    0.000  2.970  0.022 
 H102 #22   S2 #2       4.310   -0.035    0.013   -0.048    0.000  3.929  0.044 
 H102 #22   S3 #3       3.076    0.708    1.243   -0.535    0.000  4.159  0.038 
 H102 #22   C6 #11      3.932   -0.023    0.015   -0.039    0.000  3.793  0.025 
 H102 #22   C7 #12      2.767    0.347    0.667   -0.320    0.000  3.633  0.027 
 H102 #22   C9 #14      3.316    0.012    0.129   -0.118    0.000  3.793  0.025 
 H103 #23   S3 #3       3.266    0.306    0.671   -0.365    0.000  4.159  0.038 
 H103 #23   C6 #11      3.648   -0.023    0.040   -0.063    0.000  3.793  0.025 
 H103 #23   C7 #12      2.963    0.115    0.321   -0.206    0.000  3.633  0.027 
 H103 #23   C9 #14      3.188    0.052    0.204   -0.152    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUVXIB

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           8
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         3    N3 #3        10    C4 #4        64
 C5 #5        64    C6 #6         3    N7 #7        65    N8 #8        39
 N9 #9        65    O2 #10        7    C3 #11        1    O6 #12        7
 H1 #13       28    H13 #14       5    H23 #15       5    H33 #16       5
 H8 #17       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       CONN   N3 #3       NC=O   C4 #4       C5B 
 C5 #5       C5B    C6 #6       C=ON   N7 #7       N5A    N8 #8       NPYL
 N9 #9       N5A    O2 #10      O=CN   C3 #11      CR     O6 #12      O=CN
 H1 #13      HNCO   H13 #14     HC     H23 #15     HC     H33 #16     HC  
 H8 #17      HPYL
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.490    C2 #2      0.690    N3 #3     -0.423    C4 #4      0.352
 C5 #5      0.203    C6 #6      0.716    N7 #7     -0.707    N8 #8      0.566
 N9 #9     -0.707    O2 #10    -0.570    C3 #11     0.300    O6 #12    -0.570
 H1 #13     0.370    H13 #14    0.000    H23 #15    0.000    H33 #16    0.000
 H8 #17     0.270
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    N8 #8      0.000
 N9 #9      0.000    O2 #10     0.000    C3 #11     0.000    O6 #12     0.000
 H1 #13     0.000    H13 #14    0.000    H23 #15    0.000    H33 #16    0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -72.46526
 
 Bond Stretching          0.77308
 Angle Bending            8.07166
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.06805
 Bond Torsion
     Rotatable Bonds     -1.04186
     Ring Bonds           1.49600
     Total Torsion        0.45414
 Nonbonded
     vdW Repulsion       26.51903
     vdW Attraction     -14.02265
     Net vdW             12.49637
 Electrostatic          -94.19247
 
     RMS gradient =  1.48E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    3     0      1.383    1.369    0.014     0.078     5.829
 N1 #1      C6 #6         10    3     0      1.383    1.369    0.014     0.075     5.829
 N1 #1      H1 #13        10   28     0      1.009    1.015   -0.006     0.018     6.663
 C2 #2      N3 #3          3   10     0      1.390    1.369    0.021     0.180     5.829
 C2 #2      O2 #10         3    7     0      1.230    1.222    0.008     0.062    12.950
 N3 #3      C4 #4         10   64     0      1.384    1.376    0.008     0.029     5.952
 N3 #3      C3 #11        10    1     0      1.451    1.436    0.015     0.075     4.664
 C4 #4      C5 #5         64   64     0      1.402    1.418   -0.016     0.086     4.313
 C4 #4      N9 #9         64   65     0      1.335    1.335    0.000     0.000     8.258
 C5 #5      C6 #6         64    3     1      1.442    1.431    0.011     0.047     5.288
 C5 #5      N7 #7         64   65     0      1.340    1.335    0.005     0.018     8.258
 C6 #6      O6 #12         3    7     0      1.227    1.222    0.005     0.021    12.950
 N7 #7      N8 #8         65   39     0      1.347    1.339    0.008     0.024     5.513
 N8 #8      N9 #9         39   65     0      1.349    1.339    0.010     0.039     5.513
 N8 #8      H8 #17        39   23     0      1.018    1.012    0.006     0.020     7.112
 C3 #11     H13 #14        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #11     H23 #15        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #11     H33 #16        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.7731


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   10    3    0     128.370    120.274      8.096      0.961      0.709
 C2   N1 #1      H1     3   10   28    0     115.755    120.277     -4.522      0.266      0.575
 C6   N1 #1      H1     3   10   28    0     115.876    120.277     -4.401      0.252      0.575
 N1   C2 #2      N3    10    3   10    0     117.341    114.923      2.418      0.203      1.612
 N1   C2 #2      O2    10    3    7    0     118.743    127.152     -8.409      1.489      0.907
 N3   C2 #2      O2    10    3    7    0     123.916    127.152     -3.236      0.213      0.907
 C2   N3 #3      C4     3   10   64    0     118.545    117.574      0.971      0.022      1.048
 C2   N3 #3      C3     3   10    1    0     120.560    119.600      0.960      0.016      0.821
 C4   N3 #3      C3    64   10    1    0     120.895    121.315     -0.420      0.004      0.960
 N3   C4 #4      C5    10   64   64    0     122.597    125.735     -3.138      0.197      0.893
 N3   C4 #4      N9    10   64   65    0     127.620    124.788      2.832      0.175      1.016
 C5   C4 #4      N9    64   64   65    0     109.783    113.570     -3.787      0.296      0.916
 C4   C5 #5      C6    64   64    3    1     120.644    128.286     -7.642      1.044      0.774
 C4   C5 #5      N7    64   64   65    0     110.030    113.570     -3.540      0.258      0.916
 C6   C5 #5      N7     3   64   65    1     129.325    120.954      8.371      1.408      0.973
 N1   C6 #6      C5    10    3   64    1     112.503    113.233     -0.730      0.013      1.098
 N1   C6 #6      O6    10    3    7    0     121.845    127.152     -5.307      0.581      0.907
 C5   C6 #6      O6    64    3    7    1     125.652    124.133      1.519      0.054      1.071
 C5   N7 #7      N8    64   65   39    0     100.848    101.550     -0.702      0.019      1.738
 N7   N8 #8      N9    65   39   65    0     118.145    116.898      1.248      0.049      1.462
 N7   N8 #8      H8    65   39   23    0     120.867    118.352      2.515      0.102      0.752
 N9   N8 #8      H8    65   39   23    0     120.987    118.352      2.635      0.112      0.752
 C4   N9 #9      N8    64   65   39    0     101.194    101.550     -0.356      0.005      1.738
 N3   C3 #11     H13   10    1    5    0     109.106    107.646      1.460      0.034      0.740
 N3   C3 #11     H23   10    1    5    0     111.684    107.646      4.038      0.257      0.740
 N3   C3 #11     H33   10    1    5    0     109.104    107.646      1.458      0.034      0.740
 H13  C3 #11     H23    5    1    5    0     108.620    108.836     -0.216      0.001      0.516
 H13  C3 #11     H33    5    1    5    0     109.686    108.836      0.850      0.008      0.516
 H23  C3 #11     H33    5    1    5    0     108.620    108.836     -0.216      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.0717


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   10    3    0     128.370      8.096      0.014     -0.061     -0.219
 C6   N1 #1      C2     3   10    3    0     128.370      8.096      0.014     -0.061     -0.219
 C2   N1 #1      H1     3   10   28    0     115.755     -4.522      0.014     -0.021      0.137
 H1   N1 #1      C2    28   10    3    0     115.755     -4.522     -0.006      0.005      0.066
 C6   N1 #1      H1     3   10   28    0     115.876     -4.401      0.014     -0.021      0.137
 H1   N1 #1      C6    28   10    3    0     115.876     -4.401     -0.006      0.004      0.066
 N1   C2 #2      N3    10    3   10    0     117.341      2.418      0.014      0.088      1.050
 N3   C2 #2      N1    10    3   10    0     117.341      2.418      0.021      0.135      1.050
 N1   C2 #2      O2    10    3    7    0     118.743     -8.409      0.014     -0.103      0.353
 O2   C2 #2      N1     7    3   10    0     118.743     -8.409      0.008     -0.134      0.771
 N3   C2 #2      O2    10    3    7    0     123.916     -3.236      0.021     -0.061      0.353
 O2   C2 #2      N3     7    3   10    0     123.916     -3.236      0.008     -0.051      0.771
 C2   N3 #3      C4     3   10   64    0     118.545      0.971      0.021      0.015      0.300
 C4   N3 #3      C2    64   10    3    0     118.545      0.971      0.008      0.006      0.300
 C2   N3 #3      C3     3   10    1    0     120.560      0.960      0.021      0.017      0.340
 C3   N3 #3      C2     1   10    3    0     120.560      0.960      0.015     -0.001     -0.021
 C4   N3 #3      C3    64   10    1    0     120.895     -0.420      0.008     -0.003      0.300
 C3   N3 #3      C4     1   10   64    0     120.895     -0.420      0.015     -0.005      0.300
 N3   C4 #4      C5    10   64   64    0     122.597     -3.138      0.008     -0.020      0.300
 C5   C4 #4      N3    64   64   10    0     122.597     -3.138     -0.016      0.039      0.300
 N3   C4 #4      N9    10   64   65    0     127.620      2.832      0.008      0.018      0.300
 N9   C4 #4      N3    65   64   10    0     127.620      2.832      0.000      0.000      0.300
 C5   C4 #4      N9    64   64   65    0     109.783     -3.787     -0.016      0.012      0.079
 N9   C4 #4      C5    65   64   64    0     109.783     -3.787      0.000      0.000      0.403
 C4   C5 #5      C6    64   64    3    1     120.644     -7.642     -0.016      0.094      0.300
 C6   C5 #5      C4     3   64   64    1     120.644     -7.642      0.011     -0.065      0.300
 C4   C5 #5      N7    64   64   65    0     110.030     -3.540     -0.016      0.011      0.079
 N7   C5 #5      C4    65   64   64    0     110.030     -3.540      0.005     -0.020      0.403
 C6   C5 #5      N7     3   64   65    1     129.325      8.371      0.011      0.071      0.300
 N7   C5 #5      C6    65   64    3    1     129.325      8.371      0.005      0.035      0.300
 N1   C6 #6      C5    10    3   64    2     112.503     -0.730      0.014     -0.007      0.300
 C5   C6 #6      N1    64    3   10    2     112.503     -0.730      0.011     -0.006      0.300
 N1   C6 #6      O6    10    3    7    0     121.845     -5.307      0.014     -0.064      0.353
 O6   C6 #6      N1     7    3   10    0     121.845     -5.307      0.005     -0.049      0.771
 C5   C6 #6      O6    64    3    7    2     125.652      1.519      0.011      0.013      0.300
 O6   C6 #6      C5     7    3   64    2     125.652      1.519      0.005      0.005      0.300
 C5   N7 #7      N8    64   65   39    0     100.848     -0.702      0.005     -0.006      0.644
 N8   N7 #7      C5    39   65   64    0     100.848     -0.702      0.008     -0.007      0.528
 N7   N8 #8      N9    65   39   65    0     118.145      1.248      0.008      0.017      0.706
 N9   N8 #8      N7    65   39   65    0     118.145      1.248      0.010      0.022      0.706
 N7   N8 #8      H8    65   39   23    0     120.867      2.515      0.008      0.014      0.281
 H8   N8 #8      N7    23   39   65    0     120.867      2.515      0.006     -0.005     -0.122
 N9   N8 #8      H8    65   39   23    0     120.987      2.635      0.010      0.019      0.281
 H8   N8 #8      N9    23   39   65    0     120.987      2.635      0.006     -0.005     -0.122
 C4   N9 #9      N8    64   65   39    0     101.194     -0.356      0.000      0.000      0.644
 N8   N9 #9      C4    39   65   64    0     101.194     -0.356      0.010     -0.005      0.528
 N3   C3 #11     H13   10    1    5    0     109.106      1.460      0.015      0.014      0.261
 H13  C3 #11     N3     5    1   10    0     109.106      1.460      0.002      0.000      0.043
 N3   C3 #11     H23   10    1    5    0     111.684      4.038      0.015      0.040      0.261
 H23  C3 #11     N3     5    1   10    0     111.684      4.038      0.000      0.000      0.043
 N3   C3 #11     H33   10    1    5    0     109.104      1.458      0.015      0.014      0.261
 H33  C3 #11     N3     5    1   10    0     109.104      1.458      0.001      0.000      0.043
 H13  C3 #11     H23    5    1    5    0     108.620     -0.216      0.002      0.000      0.115
 H23  C3 #11     H13    5    1    5    0     108.620     -0.216      0.000      0.000      0.115
 H13  C3 #11     H33    5    1    5    0     109.686      0.850      0.002      0.000      0.115
 H33  C3 #11     H13    5    1    5    0     109.686      0.850      0.001      0.000      0.115
 H23  C3 #11     H33    5    1    5    0     108.620     -0.216      0.000      0.000      0.115
 H33  C3 #11     H23    5    1    5    0     108.620     -0.216      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0681


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   H1 #13         3 10  3 28         0.000       0.000     -0.030
 C2   N1   H1   C6 #6          3 10 28  3         0.000       0.000     -0.030
 C6   N1   H1   C2 #2          3 10 28  3         0.000       0.000     -0.030
 N1   C2   N3   O2 #10        10  3 10  7         0.000       0.000      0.113
 N1   C2   O2   N3 #3         10  3  7 10         0.000       0.000      0.113
 N3   C2   O2   N1 #1         10  3  7 10         0.000       0.000      0.113
 C2   N3   C4   C3 #11         3 10 64  1         0.000       0.000     -0.020
 C2   N3   C3   C4 #4          3 10  1 64         0.000       0.000     -0.020
 C4   N3   C3   C2 #2         64 10  1  3         0.000       0.000     -0.020
 N3   C4   C5   N9 #9         10 64 64 65         0.000       0.000      0.040
 N3   C4   N9   C5 #5         10 64 65 64         0.000       0.000      0.040
 C5   C4   N9   N3 #3         64 64 65 10         0.000       0.000      0.040
 C4   C5   C6   N7 #7         64 64  3 65         0.000       0.000      0.040
 C4   C5   N7   C6 #6         64 64 65  3         0.000       0.000      0.040
 C6   C5   N7   C4 #4          3 64 65 64         0.000       0.000      0.040
 N1   C6   C5   O6 #12        10  3 64  7         0.000       0.000      0.116
 N1   C6   O6   C5 #5         10  3  7 64         0.000       0.000      0.116
 C5   C6   O6   N1 #1         64  3  7 10         0.000       0.000      0.116
 N7   N8   N9   H8 #17        65 39 65 23         0.000       0.000      0.062
 N7   N8   H8   N9 #9         65 39 23 65         0.000       0.000      0.062
 N9   N8   H8   N7 #7         65 39 23 65         0.000       0.000      0.062

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C4       10   3  10  64     0      -0.001     0.000   0.000   6.000   0.000
 N1   C2 #2      N3 #3      C3       10   3  10   1     0     180.000     0.000   0.000   6.000   0.000
 N1   C6 #6      C5 #5      C4       10   3  64  64     1       0.001     0.000   0.000   2.500   0.000
 N1   C6 #6      C5 #5      N7       10   3  64  65     1    -180.000     0.000   0.000   2.500   0.000
 C2   N1 #1      C6 #6      C5        3  10   3  64     2      -0.001     0.000   0.000   6.000   0.000
 C2   N1 #1      C6 #6      O6        3  10   3   7     0     180.000     0.000   0.776  -0.585  -0.145
 C2   N3 #3      C4 #4      C5        3  10  64  64     0       0.001     0.000   0.000   6.000   0.000
 C2   N3 #3      C4 #4      N9        3  10  64  65     0    -180.000     0.000   0.000   6.000   0.000
 C2   N3 #3      C3 #11     H13       3  10   1   5     0    -120.091     0.518  -2.099   1.363   0.021
 C2   N3 #3      C3 #11     H23       3  10   1   5     0       0.000    -2.078  -2.099   1.363   0.021
 C2   N3 #3      C3 #11     H33       3  10   1   5     0     120.090     0.518  -2.099   1.363   0.021
 N3   C2 #2      N1 #1      C6       10   3  10   3     0       0.001     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       10   3  10  28     0    -180.000     0.000   0.000   3.495   1.291
 N3   C4 #4      C5 #5      C6       10  64  64   3     0      -0.001     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      N7       10  64  64  65     0     180.000     0.000   0.000   7.000   0.000
 N3   C4 #4      N9 #9      N8       10  64  65  39     0    -180.000     0.000   0.000   7.000   0.000
 C4   N3 #3      C2 #2      O2       64  10   3   7     0    -180.000     0.000   0.000   6.000   0.000
 C4   N3 #3      C3 #11     H13      64  10   1   5     0      59.910     0.000   0.000   0.000   0.300
 C4   N3 #3      C3 #11     H23      64  10   1   5     0    -180.000     0.000   0.000   0.000   0.300
 C4   N3 #3      C3 #11     H33      64  10   1   5     0     -59.910     0.000   0.000   0.000   0.300
 C4   C5 #5      C6 #6      O6       64  64   3   7     1    -180.000     0.000   0.000   2.500   0.000
 C4   C5 #5      N7 #7      N8       64  64  65  39     0       0.000     0.000   0.000   7.000   0.000
 C4   N9 #9      N8 #8      N7       64  65  39  65     0       0.000     0.000   0.000   4.000   0.000
 C4   N9 #9      N8 #8      H8       64  65  39  23     0     180.000     0.000   0.000   4.000   0.000
 C5   C4 #4      N3 #3      C3       64  64  10   1     0    -180.000     0.000   0.000   6.000   0.000
 C5   C4 #4      N9 #9      N8       64  64  65  39     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #6      N1 #1      H1       64   3  10  28     2    -180.000     0.000   0.000   6.000   0.000
 C5   N7 #7      N8 #8      N9       64  65  39  65     0       0.000     0.000   0.000   4.000   0.000
 C5   N7 #7      N8 #8      H8       64  65  39  23     0    -180.000     0.000   0.000   4.000   0.000
 C6   N1 #1      C2 #2      O2        3  10   3   7     0    -180.000     0.000   0.776  -0.585  -0.145
 C6   C5 #5      C4 #4      N9        3  64  64  65     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #5      N7 #7      N8        3  64  65  39     0    -180.000     0.000   0.000   7.000   0.000
 N7   C5 #5      C4 #4      N9       65  64  64  65     0       0.000     0.000   0.000   7.000   0.000
 N7   C5 #5      C6 #6      O6       65  64   3   7     1       0.000     0.000   0.000   2.500   0.000
 N9   C4 #4      N3 #3      C3       65  64  10   1     0      -0.001     0.000   0.000   6.000   0.000
 O2   C2 #2      N1 #1      H1        7   3  10  28     0      -0.001     0.981   1.435   4.975  -0.454
 O2   C2 #2      N3 #3      C3        7   3  10   1     0       0.001    -0.466  -0.319   6.294  -0.147
 O6   C6 #6      N1 #1      H1        7   3  10  28     0       0.000     0.981   1.435   4.975  -0.454

   TOTAL TORSION STRAIN ENERGY =     0.4541


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -82.738    12.496    26.519   -14.023   -94.192    -1.042

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.687    4.199    6.125   -1.925  -15.687  4.055  0.068 
 C5 #5      C2 #2       2.804    2.987    4.528   -1.541   12.211  4.095  0.067 
 C6 #6      N3 #3       2.883    1.471    2.518   -1.047  -25.720  3.938  0.070 
 N7 #7      N1 #1       3.649   -0.057    0.162   -0.219   23.320  3.890  0.072 
 N7 #7      C2 #2       4.125   -0.065    0.038   -0.103  -38.786  3.938  0.070 
 N7 #7      N3 #3       3.561   -0.038    0.219   -0.257   20.628  3.890  0.072 
 N8 #8      N1 #1       4.340   -0.056    0.020   -0.076  -20.980  3.938  0.072 
 N8 #8      C2 #2       4.404   -0.053    0.019   -0.072   29.118  3.984  0.070 
 N8 #8      N3 #3       3.438    0.037    0.386   -0.349  -17.100  3.938  0.072 
 N8 #8      C6 #6       3.498    0.023    0.350   -0.326   28.447  3.984  0.070 
 N9 #9      N1 #1       4.010   -0.069    0.049   -0.118   28.327  3.890  0.072 
 N9 #9      C2 #2       3.660   -0.050    0.175   -0.225  -32.743  3.938  0.070 
 N9 #9      C6 #6       3.597   -0.035    0.217   -0.252  -34.562  3.938  0.070 
 O2 #10     C4 #4       3.536   -0.019    0.218   -0.237  -13.928  3.916  0.061 
 O2 #10     C5 #5       4.031   -0.059    0.042   -0.101   -9.405  3.916  0.061 
 O2 #10     C6 #6       3.564   -0.055    0.136   -0.192  -28.127  3.776  0.066 
 C3 #11     N1 #1       3.711   -0.061    0.137   -0.198   -9.737  3.914  0.070 
 C3 #11     C5 #5       3.769   -0.044    0.177   -0.221    3.969  4.075  0.067 
 C3 #11     C6 #6       4.335   -0.054    0.021   -0.075   16.274  3.961  0.068 
 C3 #11     N8 #8       4.227   -0.061    0.030   -0.091   13.189  3.961  0.070 
 C3 #11     N9 #9       2.950    1.018    1.890   -0.871  -17.607  3.914  0.070 
 C3 #11     O2 #10      2.824    0.972    1.804   -0.831  -14.825  3.747  0.067 
 O6 #12     C2 #2       3.586   -0.058    0.126   -0.184  -26.936  3.776  0.066 
 O6 #12     N3 #3       4.109   -0.053    0.019   -0.072   19.258  3.717  0.070 
 O6 #12     C4 #4       3.619   -0.040    0.164   -0.204  -13.611  3.916  0.061 
 O6 #12     N7 #7       3.007    0.340    0.894   -0.554   32.822  3.717  0.070 
 O6 #12     N8 #8       4.234   -0.049    0.015   -0.064  -25.009  3.776  0.068 
 H1 #13     C4 #4       3.695   -0.026    0.011   -0.036   11.541  3.403  0.031 
 H1 #13     C5 #5       3.265   -0.029    0.053   -0.082    5.638  3.403  0.031 
 H1 #13     O2 #10      2.419   -0.019    0.022   -0.041  -21.276  2.443  0.019 
 H1 #13     O6 #12      2.474   -0.019    0.016   -0.035  -20.812  2.443  0.019 
 H13 #14    C2 #2       3.174    0.013    0.146   -0.132    0.000  3.633  0.027 
 H13 #14    C4 #4       2.757    0.567    0.954   -0.387    0.000  3.793  0.025 
 H13 #14    N9 #9       2.929    0.106    0.318   -0.212    0.000  3.563  0.030 
 H13 #14    O2 #10      3.568   -0.030    0.012   -0.042    0.000  3.280  0.036 
 H23 #15    C2 #2       2.568    0.872    1.388   -0.516    0.000  3.633  0.027 
 H23 #15    C4 #4       3.382   -0.002    0.102   -0.104    0.000  3.793  0.025 
 H23 #15    O2 #10      2.407    0.741    1.276   -0.535    0.000  3.280  0.036 
 H33 #16    C2 #2       3.174    0.013    0.146   -0.132    0.000  3.633  0.027 
 H33 #16    C4 #4       2.757    0.567    0.954   -0.387    0.000  3.793  0.025 
 H33 #16    N9 #9       2.929    0.106    0.318   -0.212    0.000  3.563  0.030 
 H33 #16    O2 #10      3.568   -0.030    0.012   -0.042    0.000  3.280  0.036 
 H8 #17     C4 #4       3.052   -0.006    0.122   -0.127    7.627  3.403  0.031 
 H8 #17     C5 #5       3.050   -0.005    0.123   -0.128    4.400  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUWGAD

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    CL1 #2       12    N1 #3         8    C11 #4        1
 C2 #5         1    C3 #6         1    N4 #7        34    C41 #8        1
 C42 #9        1    H111 #10      5    H112 #11      5    H113 #12      5
 H21 #13       5    H22 #14       5    H31 #15       5    H32 #16       5
 H411 #17      5    H412 #18      5    H413 #19      5    H421 #20      5
 H422 #21      5    H423 #22      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      CL1 #2      CL     N1 #3       NR     C11 #4      CR  
 C2 #5       CR     C3 #6       CR     N4 #7       NR+    C41 #8      CR  
 C42 #9      CR     H111 #10    HC     H112 #11    HC     H113 #12    HC  
 H21 #13     HC     H22 #14     HC     H31 #15     HC     H32 #16     HC  
 H411 #17    HC     H412 #18    HC     H413 #19    HC     H421 #20    HC  
 H422 #21    HC     H423 #22    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.671    CL1 #2    -0.211    N1 #3     -0.651    C11 #4     0.270
 C2 #5      0.270    C3 #6      0.503    N4 #7     -0.858    C41 #8     0.503
 C42 #9     0.503    H111 #10   0.000    H112 #11   0.000    H113 #12   0.000
 H21 #13    0.000    H22 #14    0.000    H31 #15    0.000    H32 #16    0.000
 H411 #17   0.000    H412 #18   0.000    H413 #19   0.000    H421 #20   0.000
 H422 #21   0.000    H423 #22   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    CL1 #2     0.000    N1 #3      0.000    C11 #4     0.000
 C2 #5      0.000    C3 #6      0.000    N4 #7      1.000    C41 #8     0.000
 C42 #9     0.000    H111 #10   0.000    H112 #11   0.000    H113 #12   0.000
 H21 #13    0.000    H22 #14    0.000    H31 #15    0.000    H32 #16    0.000
 H411 #17   0.000    H412 #18   0.000    H413 #19   0.000    H421 #20   0.000
 H422 #21   0.000    H423 #22   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -12.37378
 
 Bond Stretching          3.28656
 Angle Bending            7.28810
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.66787
 Bond Torsion
     Rotatable Bonds     -0.00681
     Ring Bonds           0.58006
     Total Torsion        0.57325
 Nonbonded
     vdW Repulsion       41.63900
     vdW Attraction     -22.96669
     Net vdW             18.67230
 Electrostatic          -41.52612
 
     RMS gradient =  2.42E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      CL1 #2        26   12     0      2.099    2.100   -0.001     0.000     2.448
 P1 #1      N1 #3         26    8     0      1.694    1.699   -0.005     0.006     4.027
 P1 #1      N4 #7         26   34     0      1.835    1.748    0.087     1.557     3.395
 N1 #3      C11 #4         8    1     0      1.455    1.451    0.004     0.006     5.084
 N1 #3      C2 #5          8    1     0      1.455    1.451    0.004     0.006     5.084
 C11 #4     H111 #10       1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #4     H112 #11       1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #4     H113 #12       1    5     0      1.097    1.093    0.004     0.004     4.766
 C2 #5      C3 #6          1    1     0      1.520    1.508    0.012     0.045     4.258
 C2 #5      H21 #13        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #5      H22 #14        1    5     0      1.097    1.093    0.004     0.007     4.766
 C3 #6      N4 #7          1   34     0      1.528    1.480    0.048     0.578     3.844
 C3 #6      H31 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #6      H32 #16        1    5     0      1.097    1.093    0.004     0.006     4.766
 N4 #7      C41 #8        34    1     0      1.532    1.480    0.052     0.686     3.844
 N4 #7      C42 #9        34    1     0      1.518    1.480    0.038     0.367     3.844
 C41 #8     H411 #17       1    5     0      1.095    1.093    0.002     0.001     4.766
 C41 #8     H412 #18       1    5     0      1.096    1.093    0.003     0.002     4.766
 C41 #8     H413 #19       1    5     0      1.094    1.093    0.001     0.001     4.766
 C42 #9     H421 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C42 #9     H422 #21       1    5     0      1.096    1.093    0.003     0.002     4.766
 C42 #9     H423 #22       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.2866


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  P1 #1      N1    12   26    8    0     106.631    110.069     -3.438      0.273      1.028
 CL1  P1 #1      N4    12   26   34    0      96.578     90.565      6.013      1.145      1.508
 N1   P1 #1      N4     8   26   34    0      91.373     93.096     -1.723      0.099      1.509
 P1   N1 #3      C11   26    8    1    0     118.520    112.630      5.890      0.675      0.926
 P1   N1 #3      C2    26    8    1    0     115.962    112.630      3.332      0.220      0.926
 C11  N1 #3      C2     1    8    1    0     112.914    107.018      5.896      0.797      1.090
 N1   C11 #4     H111   8    1    5    0     110.672    110.297      0.375      0.002      0.653
 N1   C11 #4     H112   8    1    5    0     111.825    110.297      1.528      0.033      0.653
 N1   C11 #4     H113   8    1    5    0     111.443    110.297      1.146      0.019      0.653
 H111 C11 #4     H112   5    1    5    0     108.094    108.836     -0.742      0.006      0.516
 H111 C11 #4     H113   5    1    5    0     106.338    108.836     -2.498      0.072      0.516
 H112 C11 #4     H113   5    1    5    0     108.248    108.836     -0.588      0.004      0.516
 N1   C2 #5      C3     8    1    1    0     105.741    108.290     -2.549      0.113      0.777
 N1   C2 #5      H21    8    1    5    0     111.538    110.297      1.241      0.022      0.653
 N1   C2 #5      H22    8    1    5    0     111.638    110.297      1.341      0.025      0.653
 C3   C2 #5      H21    1    1    5    0     110.570    110.549      0.022      0.000      0.636
 C3   C2 #5      H22    1    1    5    0     109.777    110.549     -0.772      0.008      0.636
 H21  C2 #5      H22    5    1    5    0     107.598    108.836     -1.238      0.017      0.516
 C2   C3 #6      N4     1    1   34    0     105.906    106.493     -0.587      0.009      1.179
 C2   C3 #6      H31    1    1    5    0     112.999    110.549      2.450      0.082      0.636
 C2   C3 #6      H32    1    1    5    0     111.560    110.549      1.011      0.014      0.636
 N4   C3 #6      H31   34    1    5    0     108.598    106.224      2.374      0.106      0.872
 N4   C3 #6      H32   34    1    5    0     108.274    106.224      2.050      0.079      0.872
 H31  C3 #6      H32    5    1    5    0     109.312    108.836      0.476      0.003      0.516
 P1   N4 #7      C3    26   34    1    0     105.092    112.004     -6.912      1.002      0.913
 P1   N4 #7      C41   26   34    1    0     106.574    112.004     -5.430      0.612      0.913
 P1   N4 #7      C42   26   34    1    0     114.442    112.004      2.438      0.117      0.913
 C3   N4 #7      C41    1   34    1    0     111.620    112.251     -0.631      0.008      0.862
 C3   N4 #7      C42    1   34    1    0     111.656    112.251     -0.595      0.007      0.862
 C41  N4 #7      C42    1   34    1    0     107.413    112.251     -4.838      0.457      0.862
 N4   C41 #8     H411  34    1    5    0     107.904    106.224      1.680      0.053      0.872
 N4   C41 #8     H412  34    1    5    0     108.785    106.224      2.561      0.123      0.872
 N4   C41 #8     H413  34    1    5    0     110.571    106.224      4.347      0.350      0.872
 H411 C41 #8     H412   5    1    5    0     109.731    108.836      0.895      0.009      0.516
 H411 C41 #8     H413   5    1    5    0     109.346    108.836      0.510      0.003      0.516
 H412 C41 #8     H413   5    1    5    0     110.459    108.836      1.623      0.029      0.516
 N4   C42 #9     H421  34    1    5    0     110.493    106.224      4.269      0.338      0.872
 N4   C42 #9     H422  34    1    5    0     107.794    106.224      1.570      0.047      0.872
 N4   C42 #9     H423  34    1    5    0     109.397    106.224      3.173      0.188      0.872
 H421 C42 #9     H422   5    1    5    0     107.671    108.836     -1.165      0.015      0.516
 H421 C42 #9     H423   5    1    5    0     111.820    108.836      2.984      0.099      0.516
 H422 C42 #9     H423   5    1    5    0     109.565    108.836      0.729      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.2881


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  P1 #1      N1    12   26    8    0     106.631     -3.438     -0.001      0.002      0.250
 N1   P1 #1      CL1    8   26   12    0     106.631     -3.438     -0.005      0.010      0.250
 CL1  P1 #1      N4    12   26   34    0      96.578      6.013     -0.001     -0.004      0.250
 N4   P1 #1      CL1   34   26   12    0      96.578      6.013      0.087      0.328      0.250
 N1   P1 #1      N4     8   26   34    0      91.373     -1.723     -0.005      0.006      0.300
 N4   P1 #1      N1    34   26    8    0      91.373     -1.723      0.087     -0.113      0.300
 P1   N1 #3      C11   26    8    1    0     118.520      5.890     -0.005     -0.034      0.500
 C11  N1 #3      P1     1    8   26    0     118.520      5.890      0.004      0.018      0.300
 P1   N1 #3      C2    26    8    1    0     115.962      3.332     -0.005     -0.019      0.500
 C2   N1 #3      P1     1    8   26    0     115.962      3.332      0.004      0.010      0.300
 C11  N1 #3      C2     1    8    1    0     112.914      5.896      0.004      0.019      0.312
 C2   N1 #3      C11    1    8    1    0     112.914      5.896      0.004      0.018      0.312
 N1   C11 #4     H111   8    1    5    0     110.672      0.375      0.004      0.001      0.358
 H111 C11 #4     N1     5    1    8    0     110.672      0.375      0.003      0.000      0.027
 N1   C11 #4     H112   8    1    5    0     111.825      1.528      0.004      0.006      0.358
 H112 C11 #4     N1     5    1    8    0     111.825      1.528      0.003      0.000      0.027
 N1   C11 #4     H113   8    1    5    0     111.443      1.146      0.004      0.004      0.358
 H113 C11 #4     N1     5    1    8    0     111.443      1.146      0.004      0.000      0.027
 H111 C11 #4     H112   5    1    5    0     108.094     -0.742      0.003     -0.001      0.115
 H112 C11 #4     H111   5    1    5    0     108.094     -0.742      0.003     -0.001      0.115
 H111 C11 #4     H113   5    1    5    0     106.338     -2.498      0.003     -0.002      0.115
 H113 C11 #4     H111   5    1    5    0     106.338     -2.498      0.004     -0.003      0.115
 H112 C11 #4     H113   5    1    5    0     108.248     -0.588      0.003     -0.001      0.115
 H113 C11 #4     H112   5    1    5    0     108.248     -0.588      0.004     -0.001      0.115
 N1   C2 #5      C3     8    1    1    0     105.741     -2.549      0.004     -0.007      0.282
 C3   C2 #5      N1     1    1    8    0     105.741     -2.549      0.012     -0.011      0.136
 N1   C2 #5      H21    8    1    5    0     111.538      1.241      0.004      0.004      0.358
 H21  C2 #5      N1     5    1    8    0     111.538      1.241      0.002      0.000      0.027
 N1   C2 #5      H22    8    1    5    0     111.638      1.341      0.004      0.005      0.358
 H22  C2 #5      N1     5    1    8    0     111.638      1.341      0.004      0.000      0.027
 C3   C2 #5      H21    1    1    5    0     110.570      0.022      0.012      0.000      0.227
 H21  C2 #5      C3     5    1    1    0     110.570      0.022      0.002      0.000      0.070
 C3   C2 #5      H22    1    1    5    0     109.777     -0.772      0.012     -0.005      0.227
 H22  C2 #5      C3     5    1    1    0     109.777     -0.772      0.004     -0.001      0.070
 H21  C2 #5      H22    5    1    5    0     107.598     -1.238      0.002     -0.001      0.115
 H22  C2 #5      H21    5    1    5    0     107.598     -1.238      0.004     -0.002      0.115
 C2   C3 #6      N4     1    1   34    0     105.906     -0.587      0.012     -0.004      0.236
 N4   C3 #6      C2    34    1    1    0     105.906     -0.587      0.048     -0.031      0.436
 C2   C3 #6      H31    1    1    5    0     112.999      2.450      0.012      0.017      0.227
 H31  C3 #6      C2     5    1    1    0     112.999      2.450      0.002      0.001      0.070
 C2   C3 #6      H32    1    1    5    0     111.560      1.011      0.012      0.007      0.227
 H32  C3 #6      C2     5    1    1    0     111.560      1.011      0.004      0.001      0.070
 N4   C3 #6      H31   34    1    5    0     108.598      2.374      0.048      0.098      0.342
 H31  C3 #6      N4     5    1   34    0     108.598      2.374      0.002      0.000     -0.003
 N4   C3 #6      H32   34    1    5    0     108.274      2.050      0.048      0.084      0.342
 H32  C3 #6      N4     5    1   34    0     108.274      2.050      0.004      0.000     -0.003
 H31  C3 #6      H32    5    1    5    0     109.312      0.476      0.002      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     109.312      0.476      0.004      0.001      0.115
 P1   N4 #7      C3    26   34    1    0     105.092     -6.912      0.087     -0.755      0.500
 C3   N4 #7      P1     1   34   26    0     105.092     -6.912      0.048     -0.250      0.300
 P1   N4 #7      C41   26   34    1    0     106.574     -5.430      0.087     -0.593      0.500
 C41  N4 #7      P1     1   34   26    0     106.574     -5.430      0.052     -0.215      0.300
 P1   N4 #7      C42   26   34    1    0     114.442      2.438      0.087      0.266      0.500
 C42  N4 #7      P1     1   34   26    0     114.442      2.438      0.038      0.069      0.300
 C3   N4 #7      C41    1   34    1    0     111.620     -0.631      0.048     -0.015      0.202
 C41  N4 #7      C3     1   34    1    0     111.620     -0.631      0.052     -0.017      0.202
 C3   N4 #7      C42    1   34    1    0     111.656     -0.595      0.048     -0.014      0.202
 C42  N4 #7      C3     1   34    1    0     111.656     -0.595      0.038     -0.011      0.202
 C41  N4 #7      C42    1   34    1    0     107.413     -4.838      0.052     -0.129      0.202
 C42  N4 #7      C41    1   34    1    0     107.413     -4.838      0.038     -0.093      0.202
 N4   C41 #8     H411  34    1    5    0     107.904      1.680      0.052      0.076      0.342
 H411 C41 #8     N4     5    1   34    0     107.904      1.680      0.002      0.000     -0.003
 N4   C41 #8     H412  34    1    5    0     108.785      2.561      0.052      0.115      0.342
 H412 C41 #8     N4     5    1   34    0     108.785      2.561      0.003      0.000     -0.003
 N4   C41 #8     H413  34    1    5    0     110.571      4.347      0.052      0.196      0.342
 H413 C41 #8     N4     5    1   34    0     110.571      4.347      0.001      0.000     -0.003
 H411 C41 #8     H412   5    1    5    0     109.731      0.895      0.002      0.001      0.115
 H412 C41 #8     H411   5    1    5    0     109.731      0.895      0.003      0.001      0.115
 H411 C41 #8     H413   5    1    5    0     109.346      0.510      0.002      0.000      0.115
 H413 C41 #8     H411   5    1    5    0     109.346      0.510      0.001      0.000      0.115
 H412 C41 #8     H413   5    1    5    0     110.459      1.623      0.003      0.001      0.115
 H413 C41 #8     H412   5    1    5    0     110.459      1.623      0.001      0.001      0.115
 N4   C42 #9     H421  34    1    5    0     110.493      4.269      0.038      0.139      0.342
 H421 C42 #9     N4     5    1   34    0     110.493      4.269      0.000      0.000     -0.003
 N4   C42 #9     H422  34    1    5    0     107.794      1.570      0.038      0.051      0.342
 H422 C42 #9     N4     5    1   34    0     107.794      1.570      0.003      0.000     -0.003
 N4   C42 #9     H423  34    1    5    0     109.397      3.173      0.038      0.103      0.342
 H423 C42 #9     N4     5    1   34    0     109.397      3.173      0.002      0.000     -0.003
 H421 C42 #9     H422   5    1    5    0     107.671     -1.165      0.000      0.000      0.115
 H422 C42 #9     H421   5    1    5    0     107.671     -1.165      0.003     -0.001      0.115
 H421 C42 #9     H423   5    1    5    0     111.820      2.984      0.000      0.000      0.115
 H423 C42 #9     H421   5    1    5    0     111.820      2.984      0.002      0.001      0.115
 H422 C42 #9     H423   5    1    5    0     109.565      0.729      0.003      0.001      0.115
 H423 C42 #9     H422   5    1    5    0     109.565      0.729      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6679


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  P1   N1   N4 #7         12 26  8 34        82.591       0.000      0.000
 CL1  P1   N4   N1 #3         12 26 34  8       -73.031       0.000      0.000
 N1   P1   N4   CL1 #2         8 26 34 12        71.886       0.000      0.000
 P1   N1   C11  C2 #5         26  8  1  1       -35.944       0.000      0.000
 P1   N1   C2   C11 #4        26  8  1  1        35.006       0.000      0.000
 C11  N1   C2   P1 #1          1  8  1 26       -34.053       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #3      C11 #4     H111     26   8   1   5     0    -169.309     0.028   0.000  -0.300   0.500
 P1   N1 #3      C11 #4     H112     26   8   1   5     0      70.115    -0.231   0.000  -0.300   0.500
 P1   N1 #3      C11 #4     H113     26   8   1   5     0     -51.196    -0.156   0.000  -0.300   0.500
 P1   N1 #3      C2 #5      C3       26   8   1   1     5      22.865     0.203   0.000   0.000   0.297
 P1   N1 #3      C2 #5      H21      26   8   1   5     0     143.110     0.230   0.000  -0.300   0.500
 P1   N1 #3      C2 #5      H22      26   8   1   5     0     -96.476     0.037   0.000  -0.300   0.500
 P1   N4 #7      C3 #6      C2       26  34   1   1     5      39.492     0.052   0.000   0.000   0.198
 P1   N4 #7      C3 #6      H31      26  34   1   5     0     161.130     0.056   0.000   0.000   0.250
 P1   N4 #7      C3 #6      H32      26  34   1   5     0     -80.277     0.064   0.000   0.000   0.250
 P1   N4 #7      C41 #8     H411     26  34   1   5     0    -174.354     0.005   0.000   0.000   0.250
 P1   N4 #7      C41 #8     H412     26  34   1   5     0      66.657     0.008   0.000   0.000   0.250
 P1   N4 #7      C41 #8     H413     26  34   1   5     0     -54.810     0.005   0.000   0.000   0.250
 P1   N4 #7      C42 #9     H421     26  34   1   5     0      73.916     0.032   0.000   0.000   0.250
 P1   N4 #7      C42 #9     H422     26  34   1   5     0    -168.677     0.021   0.000   0.000   0.250
 P1   N4 #7      C42 #9     H423     26  34   1   5     0     -49.608     0.018   0.000   0.000   0.250
 CL1  P1 #1      N1 #3      C11      12  26   8   1     0     123.939     0.469   0.000   0.000   0.474
 CL1  P1 #1      N1 #3      C2       12  26   8   1     0     -96.821     0.320   0.000   0.000   0.474
 CL1  P1 #1      N4 #7      C3       12  26  34   1     0      83.477     0.105   0.000   0.000   0.316
 CL1  P1 #1      N4 #7      C41      12  26  34   1     0    -157.941     0.094   0.000   0.000   0.316
 CL1  P1 #1      N4 #7      C42      12  26  34   1     0     -39.371     0.084   0.000   0.000   0.316
 N1   P1 #1      N4 #7      C3        8  26  34   1     5     -23.438     0.211   0.000   0.000   0.316
 N1   P1 #1      N4 #7      C41       8  26  34   1     0      95.144     0.200   0.000   0.000   0.316
 N1   P1 #1      N4 #7      C42       8  26  34   1     0    -146.286     0.189   0.000   0.000   0.316
 N1   C2 #5      C3 #6      N4        8   1   1  34     5     -39.409     0.250   0.200  -0.800   1.500
 N1   C2 #5      C3 #6      H31       8   1   1   5     0    -158.175    -0.099  -0.744  -1.235   0.337
 N1   C2 #5      C3 #6      H32       8   1   1   5     0      78.182    -1.561  -0.744  -1.235   0.337
 C11  N1 #3      P1 #1      N4        1   8  26  34     0    -138.780     0.368   0.000   0.000   0.474
 C11  N1 #3      C2 #5      C3        1   8   1   1     0     164.343     0.092  -0.439   0.786   0.272
 C11  N1 #3      C2 #5      H21       1   8   1   5     0     -75.412    -0.028   0.393  -0.385   0.562
 C11  N1 #3      C2 #5      H22       1   8   1   5     0      45.002     0.225   0.393  -0.385   0.562
 C2   N1 #3      P1 #1      N4        1   8  26  34     5       0.460     0.474   0.000   0.000   0.474
 C2   N1 #3      C11 #4     H111      1   8   1   5     0      50.282     0.130   0.393  -0.385   0.562
 C2   N1 #3      C11 #4     H112      1   8   1   5     0     -70.295    -0.039   0.393  -0.385   0.562
 C2   N1 #3      C11 #4     H113      1   8   1   5     0     168.394     0.039   0.393  -0.385   0.562
 C2   C3 #6      N4 #7      C41       1   1  34   1     0     -75.639     0.040   0.000   0.000   0.250
 C2   C3 #6      N4 #7      C42       1   1  34   1     0     164.115     0.041   0.000   0.000   0.250
 C3   N4 #7      C41 #8     H411      1  34   1   5     0     -60.138     0.000   0.000   0.000   0.247
 C3   N4 #7      C41 #8     H412      1  34   1   5     0    -179.127     0.000   0.000   0.000   0.247
 C3   N4 #7      C41 #8     H413      1  34   1   5     0      59.405     0.000   0.000   0.000   0.247
 C3   N4 #7      C42 #9     H421      1  34   1   5     0     -45.305     0.035   0.000   0.000   0.247
 C3   N4 #7      C42 #9     H422      1  34   1   5     0      72.101     0.024   0.000   0.000   0.247
 C3   N4 #7      C42 #9     H423      1  34   1   5     0    -168.829     0.021   0.000   0.000   0.247
 N4   C3 #6      C2 #5      H21      34   1   1   5     0    -160.285     0.028   0.692  -0.530   0.278
 N4   C3 #6      C2 #5      H22      34   1   1   5     0      81.152    -0.041   0.692  -0.530   0.278
 C41  N4 #7      C3 #6      H31       1  34   1   5     0      46.000     0.032   0.000   0.000   0.247
 C41  N4 #7      C3 #6      H32       1  34   1   5     0     164.592     0.038   0.000   0.000   0.247
 C41  N4 #7      C42 #9     H421      1  34   1   5     0    -167.989     0.024   0.000   0.000   0.247
 C41  N4 #7      C42 #9     H422      1  34   1   5     0     -50.583     0.015   0.000   0.000   0.247
 C41  N4 #7      C42 #9     H423      1  34   1   5     0      68.487     0.012   0.000   0.000   0.247
 C42  N4 #7      C3 #6      H31       1  34   1   5     0     -74.247     0.033   0.000   0.000   0.247
 C42  N4 #7      C3 #6      H32       1  34   1   5     0      44.346     0.039   0.000   0.000   0.247
 C42  N4 #7      C41 #8     H411      1  34   1   5     0      62.568     0.001   0.000   0.000   0.247
 C42  N4 #7      C41 #8     H412      1  34   1   5     0     -56.421     0.002   0.000   0.000   0.247
 C42  N4 #7      C41 #8     H413      1  34   1   5     0    -177.888     0.001   0.000   0.000   0.247
 H21  C2 #5      C3 #6      H31       5   1   1   5     0      80.949    -1.102   0.284  -1.386   0.314
 H21  C2 #5      C3 #6      H32       5   1   1   5     0     -42.694    -0.331   0.284  -1.386   0.314
 H22  C2 #5      C3 #6      H31       5   1   1   5     0     -37.613    -0.166   0.284  -1.386   0.314
 H22  C2 #5      C3 #6      H32       5   1   1   5     0    -161.256    -0.066   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.5732


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -22.861    18.672    41.639   -22.967   -41.526    -0.007

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C11 #4     CL1 #2      4.182   -0.128    0.081   -0.209   -3.356  4.017  0.136 
 C2 #5      CL1 #2      3.870   -0.129    0.218   -0.347   -3.623  4.017  0.136 
 C3 #6      CL1 #2      3.456    0.141    0.865   -0.724   -7.547  4.017  0.136 
 C3 #6      C11 #4      3.693   -0.054    0.152   -0.206    9.037  3.938  0.068 
 N4 #7      C11 #4      3.801   -0.068    0.101   -0.169  -14.982  3.914  0.070 
 C41 #8     CL1 #2      4.301   -0.118    0.056   -0.174   -6.082  4.017  0.136 
 C41 #8     N1 #3       3.290    0.227    0.712   -0.485  -24.421  3.984  0.070 
 C41 #8     C11 #4      4.177   -0.060    0.032   -0.092   10.669  3.938  0.068 
 C41 #8     C2 #5       3.071    0.609    1.289   -0.680   10.838  3.938  0.068 
 C42 #9     CL1 #2      3.018    2.065    3.795   -1.730   -8.623  4.017  0.136 
 C42 #9     N1 #3       3.865   -0.068    0.103   -0.170  -20.830  3.984  0.070 
 C42 #9     C2 #5       3.791   -0.064    0.110   -0.174    8.807  3.938  0.068 
 H111 #10   P1 #1       3.647   -0.003    0.162   -0.165    0.000  4.087  0.039 
 H111 #10   C2 #5       2.625    0.620    1.051   -0.432    0.000  3.599  0.028 
 H112 #11   P1 #1       3.059    0.625    1.136   -0.510    0.000  4.087  0.039 
 H112 #11   C2 #5       2.795    0.268    0.557   -0.289    0.000  3.599  0.028 
 H113 #12   P1 #1       2.908    1.157    1.863   -0.706    0.000  4.087  0.039 
 H113 #12   CL1 #2      4.121   -0.039    0.014   -0.053    0.000  3.713  0.053 
 H113 #12   C2 #5       3.374   -0.022    0.063   -0.086    0.000  3.599  0.028 
 H21 #13    P1 #1       3.549    0.027    0.223   -0.196    0.000  4.087  0.039 
 H21 #13    C11 #4      2.832    0.219    0.485   -0.266    0.000  3.599  0.028 
 H21 #13    N4 #7       3.384   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H21 #13    H111 #10    2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H22 #14    P1 #1       3.237    0.275    0.631   -0.355    0.000  4.087  0.039 
 H22 #14    C11 #4      2.606    0.678    1.131   -0.453    0.000  3.599  0.028 
 H22 #14    N4 #7       2.845    0.182    0.438   -0.256    0.000  3.563  0.030 
 H22 #14    C41 #8      2.907    0.141    0.365   -0.225    0.000  3.599  0.028 
 H22 #14    H111 #10    2.773   -0.016    0.051   -0.068    0.000  2.970  0.022 
 H22 #14    H112 #11    2.545    0.026    0.144   -0.118    0.000  2.970  0.022 
 H31 #15    P1 #1       3.639   -0.001    0.166   -0.167    0.000  4.087  0.039 
 H31 #15    N1 #3       3.330   -0.011    0.093   -0.104    0.000  3.667  0.028 
 H31 #15    C41 #8      2.649    0.557    0.965   -0.408    0.000  3.599  0.028 
 H31 #15    C42 #9      2.866    0.181    0.427   -0.246    0.000  3.599  0.028 
 H31 #15    H21 #13     2.681   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H31 #15    H22 #14     2.411    0.098    0.265   -0.167    0.000  2.970  0.022 
 H32 #16    P1 #1       3.020    0.737    1.292   -0.554    0.000  4.087  0.039 
 H32 #16    CL1 #2      3.071    0.164    0.525   -0.361    0.000  3.713  0.053 
 H32 #16    N1 #3       2.791    0.354    0.679   -0.325    0.000  3.667  0.028 
 H32 #16    C41 #8      3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H32 #16    C42 #9      2.625    0.622    1.055   -0.433    0.000  3.599  0.028 
 H32 #16    H21 #13     2.426    0.088    0.248   -0.161    0.000  2.970  0.022 
 H32 #16    H22 #14     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H411 #17   P1 #1       3.681   -0.010    0.144   -0.155    0.000  4.087  0.039 
 H411 #17   C2 #5       3.530   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H411 #17   C3 #6       2.747    0.345    0.669   -0.323    0.000  3.599  0.028 
 H411 #17   C42 #9      2.681    0.476    0.854   -0.377    0.000  3.599  0.028 
 H411 #17   H31 #15     2.413    0.097    0.263   -0.166    0.000  2.970  0.022 
 H412 #18   P1 #1       2.920    1.104    1.792   -0.688    0.000  4.087  0.039 
 H412 #18   N1 #3       3.919   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H412 #18   C3 #6       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H412 #18   C42 #9      2.643    0.571    0.985   -0.414    0.000  3.599  0.028 
 H413 #19   P1 #1       2.832    1.542    2.377   -0.835    0.000  4.087  0.039 
 H413 #19   N1 #3       2.970    0.132    0.350   -0.218    0.000  3.667  0.028 
 H413 #19   C11 #4      3.532   -0.028    0.036   -0.063    0.000  3.599  0.028 
 H413 #19   C2 #5       2.752    0.336    0.655   -0.319    0.000  3.599  0.028 
 H413 #19   C3 #6       2.781    0.289    0.587   -0.298    0.000  3.599  0.028 
 H413 #19   C42 #9      3.426   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H413 #19   H112 #11    3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H413 #19   H22 #14     2.280    0.245    0.485   -0.240    0.000  2.970  0.022 
 H413 #19   H31 #15     2.937   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H421 #20   P1 #1       3.157    0.406    0.824   -0.418    0.000  4.087  0.039 
 H421 #20   CL1 #2      2.636    1.591    2.552   -0.961    0.000  3.713  0.053 
 H421 #20   C3 #6       2.663    0.520    0.914   -0.394    0.000  3.599  0.028 
 H421 #20   C41 #8      3.418   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H421 #20   H31 #15     3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H421 #20   H32 #16     2.298    0.218    0.445   -0.227    0.000  2.970  0.022 
 H422 #21   P1 #1       3.757   -0.023    0.112   -0.136    0.000  4.087  0.039 
 H422 #21   CL1 #2      4.085   -0.041    0.015   -0.056    0.000  3.713  0.053 
 H422 #21   C3 #6       2.834    0.216    0.481   -0.264    0.000  3.599  0.028 
 H422 #21   C41 #8      2.575    0.778    1.267   -0.489    0.000  3.599  0.028 
 H422 #21   H31 #15     2.748   -0.014    0.057   -0.072    0.000  2.970  0.022 
 H422 #21   H32 #16     3.043   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H422 #21   H411 #17    2.331    0.176    0.384   -0.208    0.000  2.970  0.022 
 H422 #21   H412 #18    2.828   -0.019    0.040   -0.059    0.000  2.970  0.022 
 H423 #22   P1 #1       2.932    1.055    1.725   -0.671    0.000  4.087  0.039 
 H423 #22   CL1 #2      3.103    0.129    0.467   -0.337    0.000  3.713  0.053 
 H423 #22   C3 #6       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H423 #22   C41 #8      2.752    0.336    0.656   -0.320    0.000  3.599  0.028 
 H423 #22   H411 #17    3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H423 #22   H412 #18    2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUWKUB

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    O1 #4        59
 C4 #5        64    O9 #6         6    N6 #7        40    N5 #8        65
 N2 #9        65    C3 #10       64    C7 #11        3    N8 #12        9
 C11 #13       1    N12 #14      40    C10 #15       1    H101 #16      5
 H102 #17      5    H103 #18      5    H122 #19     28    H121 #20     28
 H6 #21       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     O1 #4       OFUR
 C4 #5       C5B    O9 #6       OR     N6 #7       NC=N   N5 #8       N5A 
 N2 #9       N5A    C3 #10      C5B    C7 #11      C=N    N8 #12      N=C 
 C11 #13     CR     N12 #14     NC=N   C10 #15     CR     H101 #16    HC  
 H102 #17    HC     H103 #18    HC     H122 #19    HNCN   H121 #20    HNCN
 H6 #21      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    CL3 #3    -0.290    O1 #4      0.242
 C4 #5      0.372    O9 #6     -0.217    N6 #7     -0.533    N5 #8     -0.410
 N2 #9     -0.410    C3 #10     0.372    C7 #11     0.439    N8 #12    -0.513
 C11 #13    0.931    N12 #14   -0.883    C10 #15    0.280    H101 #16   0.000
 H102 #17   0.000    H103 #18   0.000    H122 #19   0.400    H121 #20   0.400
 H6 #21     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    O1 #4      0.000
 C4 #5      0.000    O9 #6      0.000    N6 #7      0.000    N5 #8      0.000
 N2 #9      0.000    C3 #10     0.000    C7 #11     0.000    N8 #12     0.000
 C11 #13    0.000    N12 #14    0.000    C10 #15    0.000    H101 #16   0.000
 H102 #17   0.000    H103 #18   0.000    H122 #19   0.000    H121 #20   0.000
 H6 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     56.68430
 
 Bond Stretching          2.50039
 Angle Bending            8.87656
 Out-of-Plane Bending    -1.10991
 Stretch-Bend             0.50289
 Bond Torsion
     Rotatable Bonds     16.59859
     Ring Bonds           0.00797
     Total Torsion       16.60655
 Nonbonded
     vdW Repulsion       34.55986
     vdW Attraction     -22.55799
     Net vdW             12.00187
 Electrostatic           17.30595
 
     RMS gradient =  2.38E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C11 #13       12    1     0      1.793    1.773    0.020     0.081     2.974
 CL2 #2     C11 #13       12    1     0      1.777    1.773    0.004     0.003     2.974
 CL3 #3     C11 #13       12    1     0      1.782    1.773    0.009     0.015     2.974
 O1 #4      N5 #8         59   65     0      1.385    1.388   -0.003     0.003     4.756
 O1 #4      N2 #9         59   65     0      1.387    1.388   -0.001     0.001     4.756
 C4 #5      N5 #8         64   65     0      1.330    1.335   -0.005     0.012     8.258
 C4 #5      C3 #10        64   64     0      1.432    1.418    0.014     0.055     4.313
 C4 #5      N12 #14       64   40     0      1.351    1.351    0.000     0.000     6.644
 O9 #6      N8 #12         6    9     0      1.405    1.395    0.010     0.030     4.491
 O9 #6      C10 #15        6    1     0      1.425    1.418    0.007     0.016     5.047
 N6 #7      C3 #10        40   64     0      1.368    1.351    0.017     0.129     6.644
 N6 #7      C7 #11        40    3     0      1.397    1.370    0.027     0.312     6.110
 N6 #7      H6 #21        40   28     0      1.019    1.018    0.001     0.000     6.576
 N2 #9      C3 #10        65   64     0      1.336    1.335    0.001     0.001     8.258
 C7 #11     N8 #12         3    9     0      1.314    1.290    0.024     0.391    10.077
 C7 #11     C11 #13        3    1     0      1.566    1.492    0.074     1.433     4.190
 N12 #14    H122 #19      40   28     0      1.023    1.018    0.005     0.012     6.576
 N12 #14    H121 #20      40   28     0      1.015    1.018   -0.003     0.005     6.576
 C10 #15    H101 #16       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #15    H102 #17       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #15    H103 #18       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.5004


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N5   O1 #4      N2    65   59   65    0     111.447    107.683      3.764      0.530      1.754
 N5   C4 #5      C3    65   64   64    0     109.311    113.570     -4.259      0.375      0.916
 N5   C4 #5      N12   65   64   40    0     123.685    129.125     -5.440      0.645      0.958
 C3   C4 #5      N12   64   64   40    0     127.002    123.853      3.149      0.197      0.928
 N8   O9 #6      C10    9    6    1    0     108.565    106.496      2.069      0.151      1.628
 C3   N6 #7      C7    64   40    3    0     119.610    113.602      6.008      0.858      1.132
 C3   N6 #7      H6    64   40   28    0     109.945    117.057     -7.112      0.767      0.659
 C7   N6 #7      H6     3   40   28    0     114.048    114.808     -0.760      0.009      0.700
 O1   N5 #8      C4    59   65   64    0     105.311    103.452      1.859      0.134      1.788
 O1   N2 #9      C3    59   65   64    0     105.653    103.452      2.201      0.187      1.788
 C4   C3 #10     N6    64   64   40    0     130.147    123.853      6.294      0.771      0.928
 C4   C3 #10     N2    64   64   65    0     108.273    113.570     -5.297      0.584      0.916
 N6   C3 #10     N2    40   64   65    0     121.567    129.125     -7.558      1.263      0.958
 N6   C7 #11     N8    40    3    9    0     124.208    128.078     -3.870      0.285      0.844
 N6   C7 #11     C11   40    3    1    0     118.341    118.457     -0.116      0.000      0.979
 N8   C7 #11     C11    9    3    1    0     117.448    119.788     -2.340      0.119      0.978
 O9   N8 #12     C7     6    9    3    0     111.631    106.872      4.759      0.758      1.579
 CL1  C11 #13    CL2   12    1   12    0     109.575    110.422     -0.847      0.017      1.096
 CL1  C11 #13    CL3   12    1   12    0     108.309    110.422     -2.113      0.109      1.096
 CL1  C11 #13    C7    12    1    3    0     109.508    106.064      3.444      0.288      1.136
 CL2  C11 #13    CL3   12    1   12    0     110.748    110.422      0.326      0.003      1.096
 CL2  C11 #13    C7    12    1    3    0     108.195    106.064      2.131      0.111      1.136
 CL3  C11 #13    C7    12    1    3    0     110.495    106.064      4.431      0.474      1.136
 C4   N12 #14    H122  64   40   28    0     117.689    117.057      0.632      0.006      0.659
 C4   N12 #14    H121  64   40   28    0     116.641    117.057     -0.416      0.003      0.659
 H122 N12 #14    H121  28   40   28    0     112.351    109.160      3.191      0.122      0.560
 O9   C10 #15    H101   6    1    5    0     108.399    108.577     -0.178      0.001      0.781
 O9   C10 #15    H102   6    1    5    0     110.181    108.577      1.604      0.044      0.781
 O9   C10 #15    H103   6    1    5    0     110.186    108.577      1.609      0.044      0.781
 H101 C10 #15    H102   5    1    5    0     108.907    108.836      0.071      0.000      0.516
 H101 C10 #15    H103   5    1    5    0     108.884    108.836      0.048      0.000      0.516
 H102 C10 #15    H103   5    1    5    0     110.240    108.836      1.404      0.022      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.8766


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N5   O1 #4      N2    65   59   65    0     111.447      3.764     -0.003     -0.008      0.300
 N2   O1 #4      N5    65   59   65    0     111.447      3.764     -0.001     -0.004      0.300
 N5   C4 #5      C3    65   64   64    0     109.311     -4.259     -0.005      0.020      0.403
 C3   C4 #5      N5    64   64   65    0     109.311     -4.259      0.014     -0.011      0.079
 N5   C4 #5      N12   65   64   40    0     123.685     -5.440     -0.005      0.019      0.300
 N12  C4 #5      N5    40   64   65    0     123.685     -5.440      0.000      0.001      0.300
 C3   C4 #5      N12   64   64   40    0     127.002      3.149      0.014      0.032      0.300
 N12  C4 #5      C3    40   64   64    0     127.002      3.149      0.000     -0.001      0.300
 N8   O9 #6      C10    9    6    1    0     108.565      2.069      0.010      0.015      0.300
 C10  O9 #6      N8     1    6    9    0     108.565      2.069      0.007      0.010      0.300
 C3   N6 #7      C7    64   40    3    0     119.610      6.008      0.017      0.076      0.300
 C7   N6 #7      C3     3   40   64    0     119.610      6.008      0.027      0.124      0.300
 C3   N6 #7      H6    64   40   28    0     109.945     -7.112      0.017     -0.090      0.300
 H6   N6 #7      C3    28   40   64    0     109.945     -7.112      0.001     -0.001      0.100
 C7   N6 #7      H6     3   40   28    0     114.048     -0.760      0.027     -0.012      0.228
 H6   N6 #7      C7    28   40    3    0     114.048     -0.760      0.001      0.000      0.104
 O1   N5 #8      C4    59   65   64    0     105.311      1.859     -0.003     -0.015      1.177
 C4   N5 #8      O1    64   65   59    0     105.311      1.859     -0.005     -0.013      0.594
 O1   N2 #9      C3    59   65   64    0     105.653      2.201     -0.001     -0.009      1.177
 C3   N2 #9      O1    64   65   59    0     105.653      2.201      0.001      0.004      0.594
 C4   C3 #10     N6    64   64   40    0     130.147      6.294      0.014      0.064      0.300
 N6   C3 #10     C4    40   64   64    0     130.147      6.294      0.017      0.079      0.300
 C4   C3 #10     N2    64   64   65    0     108.273     -5.297      0.014     -0.014      0.079
 N2   C3 #10     C4    65   64   64    0     108.273     -5.297      0.001     -0.006      0.403
 N6   C3 #10     N2    40   64   65    0     121.567     -7.558      0.017     -0.095      0.300
 N2   C3 #10     N6    65   64   40    0     121.567     -7.558      0.001     -0.006      0.300
 N6   C7 #11     N8    40    3    9    0     124.208     -3.870      0.027     -0.069      0.260
 N8   C7 #11     N6     9    3   40    0     124.208     -3.870      0.024     -0.157      0.680
 N6   C7 #11     C11   40    3    1    0     118.341     -0.116      0.027     -0.002      0.300
 C11  C7 #11     N6     1    3   40    0     118.341     -0.116      0.074     -0.006      0.300
 N8   C7 #11     C11    9    3    1    0     117.448     -2.340      0.024     -0.042      0.300
 C11  C7 #11     N8     1    3    9    0     117.448     -2.340      0.074     -0.131      0.300
 O9   N8 #12     C7     6    9    3    0     111.631      4.759      0.010      0.035      0.300
 C7   N8 #12     O9     3    9    6    0     111.631      4.759      0.024      0.085      0.300
 CL1  C11 #13    CL2   12    1   12    0     109.575     -0.847      0.020     -0.021      0.508
 CL2  C11 #13    CL1   12    1   12    0     109.575     -0.847      0.004     -0.004      0.508
 CL1  C11 #13    CL3   12    1   12    0     108.309     -2.113      0.020     -0.054      0.508
 CL3  C11 #13    CL1   12    1   12    0     108.309     -2.113      0.009     -0.023      0.508
 CL1  C11 #13    C7    12    1    3    0     109.508      3.444      0.020      0.086      0.500
 C7   C11 #13    CL1    3    1   12    0     109.508      3.444      0.074      0.192      0.300
 CL2  C11 #13    CL3   12    1   12    0     110.748      0.326      0.004      0.002      0.508
 CL3  C11 #13    CL2   12    1   12    0     110.748      0.326      0.009      0.004      0.508
 CL2  C11 #13    C7    12    1    3    0     108.195      2.131      0.004      0.011      0.500
 C7   C11 #13    CL2    3    1   12    0     108.195      2.131      0.074      0.119      0.300
 CL3  C11 #13    C7    12    1    3    0     110.495      4.431      0.009      0.048      0.500
 C7   C11 #13    CL3    3    1   12    0     110.495      4.431      0.074      0.248      0.300
 C4   N12 #14    H122  64   40   28    0     117.689      0.632      0.000      0.000      0.300
 H122 N12 #14    C4    28   40   64    0     117.689      0.632      0.005      0.001      0.100
 C4   N12 #14    H121  64   40   28    0     116.641     -0.416      0.000      0.000      0.300
 H121 N12 #14    C4    28   40   64    0     116.641     -0.416     -0.003      0.000      0.100
 H122 N12 #14    H121  28   40   28    0     112.351      3.191      0.005      0.004      0.094
 H121 N12 #14    H122  28   40   28    0     112.351      3.191     -0.003     -0.003      0.094
 O9   C10 #15    H101   6    1    5    0     108.399     -0.178      0.007     -0.001      0.436
 H101 C10 #15    O9     5    1    6    0     108.399     -0.178      0.000      0.000      0.013
 O9   C10 #15    H102   6    1    5    0     110.181      1.604      0.007      0.012      0.436
 H102 C10 #15    O9     5    1    6    0     110.181      1.604      0.001      0.000      0.013
 O9   C10 #15    H103   6    1    5    0     110.186      1.609      0.007      0.012      0.436
 H103 C10 #15    O9     5    1    6    0     110.186      1.609      0.001      0.000      0.013
 H101 C10 #15    H102   5    1    5    0     108.907      0.071      0.000      0.000      0.115
 H102 C10 #15    H101   5    1    5    0     108.907      0.071      0.001      0.000      0.115
 H101 C10 #15    H103   5    1    5    0     108.884      0.048      0.000      0.000      0.115
 H103 C10 #15    H101   5    1    5    0     108.884      0.048      0.001      0.000      0.115
 H102 C10 #15    H103   5    1    5    0     110.240      1.404      0.001      0.000      0.115
 H103 C10 #15    H102   5    1    5    0     110.240      1.404      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5029


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N5   C4   C3   N12 #14       65 64 64 40         0.414       0.000      0.040
 N5   C4   N12  C3 #10        65 64 40 64        -0.469       0.000      0.040
 C3   C4   N12  N5 #8         64 64 40 65         0.489       0.000      0.040
 C3   N6   C7   H6 #21        64 40  3 28       -41.822      -0.192     -0.005
 C3   N6   H6   C7 #11        64 40 28  3        38.078      -0.159     -0.005
 C7   N6   H6   C3 #10         3 40 28 64       -39.408      -0.170     -0.005
 C4   C3   N6   N2 #9         64 64 40 65        -1.271       0.001      0.040
 C4   C3   N2   N6 #7         64 64 65 40         1.023       0.001      0.040
 N6   C3   N2   C4 #5         40 64 65 64        -1.141       0.001      0.040
 N6   C7   N8   C11 #13       40  3  9  1         0.570       0.001      0.130
 N6   C7   C11  N8 #12        40  3  1  9        -0.535       0.001      0.130
 N8   C7   C11  N6 #7          9  3  1 40         0.531       0.001      0.130
 C4   N12  H122 H121 #20      64 40 28 28       -36.693      -0.207     -0.007
 C4   N12  H121 H122 #19      64 40 28 28        36.295      -0.202     -0.007
 H122 N12  H121 C4 #5         28 40 28 64       -34.895      -0.187     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.1099


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C11 #13    C7 #11     N6       12   1   3  40     0      21.745     0.268   0.000   0.400   0.300
 CL1  C11 #13    C7 #11     N8       12   1   3   9     0    -157.652     0.149   0.000   0.400   0.300
 CL2  C11 #13    C7 #11     N6       12   1   3  40     0     -97.635     0.601   0.000   0.400   0.300
 CL2  C11 #13    C7 #11     N8       12   1   3   9     0      82.968     0.490   0.000   0.400   0.300
 CL3  C11 #13    C7 #11     N6       12   1   3  40     0     140.968     0.377   0.000   0.400   0.300
 CL3  C11 #13    C7 #11     N8       12   1   3   9     0     -38.429     0.240   0.000   0.400   0.300
 O1   N5 #8      C4 #5      C3       59  65  64  64     0       0.103     0.000   0.000   7.000   0.000
 O1   N5 #8      C4 #5      N12      59  65  64  40     0    -179.400     0.001   0.000   7.000   0.000
 O1   N2 #9      C3 #10     C4       59  65  64  64     0       0.681     0.001   0.000   7.000   0.000
 O1   N2 #9      C3 #10     N6       59  65  64  40     0     179.480     0.001   0.000   7.000   0.000
 C4   N5 #8      O1 #4      N2       64  65  59  65     0       0.331     0.000   0.000   7.000   0.000
 C4   C3 #10     N6 #7      C7       64  64  40   3     0      23.148     0.556   0.000   3.600   0.000
 C4   C3 #10     N6 #7      H6       64  64  40  28     0     157.964     0.507   0.000   3.600   0.000
 O9   N8 #12     C7 #11     N6        6   9   3  40     0      -4.760     0.110   0.000  16.000   0.000
 O9   N8 #12     C7 #11     C11       6   9   3   1     0     174.598     0.142   0.000  16.000   0.000
 N6   C3 #10     C4 #5      N5       40  64  64  65     0    -179.174     0.001   0.000   7.000   0.000
 N6   C3 #10     C4 #5      N12      40  64  64  40     0       0.308     0.000   0.000   7.000   0.000
 N5   O1 #4      N2 #9      C3       65  59  65  64     0      -0.648     0.001   0.000   7.000   0.000
 N5   C4 #5      C3 #10     N2       65  64  64  65     0      -0.513     0.001   0.000   7.000   0.000
 N5   C4 #5      N12 #14    H122     65  64  40  28     0    -155.754     0.607   0.000   3.600   0.000
 N5   C4 #5      N12 #14    H121     65  64  40  28     0     -17.705     0.333   0.000   3.600   0.000
 N2   C3 #10     C4 #5      N12      65  64  64  40     0     178.969     0.002   0.000   7.000   0.000
 N2   C3 #10     N6 #7      C7       65  64  40   3     0    -155.360     0.626   0.000   3.600   0.000
 N2   C3 #10     N6 #7      H6       65  64  40  28     0     -20.544     0.443   0.000   3.600   0.000
 C3   C4 #5      N12 #14    H122     64  64  40  28     0      24.833     0.635   0.000   3.600   0.000
 C3   C4 #5      N12 #14    H121     64  64  40  28     0     162.882     0.312   0.000   3.600   0.000
 C3   N6 #7      C7 #11     N8       64  40   3   9     0     -80.924     3.803   0.000   3.900   0.000
 C3   N6 #7      C7 #11     C11      64  40   3   1     0      99.723     3.789   0.000   3.900   0.000
 C7   N8 #12     O9 #6      C10       3   9   6   1     0    -166.863     0.186   0.000   3.600   0.000
 N8   O9 #6      C10 #15    H101      9   6   1   5     0    -179.919     0.000   0.000   0.000   0.200
 N8   O9 #6      C10 #15    H102      9   6   1   5     0      60.998     0.000   0.000   0.000   0.200
 N8   O9 #6      C10 #15    H103      9   6   1   5     0     -60.861     0.000   0.000   0.000   0.200
 N8   C7 #11     N6 #7      H6        9   3  40  28     0     145.979     1.244   1.496   4.369  -0.417
 C11  C7 #11     N6 #7      H6        1   3  40  28     0     -33.374     1.180   0.000   3.900   0.000

   TOTAL TORSION STRAIN ENERGY =    16.6066


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    45.906    12.002    34.560   -22.558    17.306    16.599

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      CL1 #1      4.790   -0.085    0.020   -0.105   -7.398  4.142  0.136 
 C4 #5      CL2 #2      3.931   -0.120    0.264   -0.384   -8.993  4.142  0.136 
 O9 #6      CL2 #2      4.569   -0.073    0.015   -0.088    4.525  3.866  0.132 
 O9 #6      CL3 #3      4.296   -0.099    0.033   -0.132    4.809  3.866  0.132 
 O9 #6      C4 #5       3.297    0.146    0.543   -0.397   -8.006  3.936  0.063 
 N6 #7      CL1 #1      2.917    3.053    5.188   -2.135   12.977  3.995  0.139 
 N6 #7      CL2 #2      3.559   -0.005    0.587   -0.592   10.667  3.995  0.139 
 N6 #7      CL3 #3      3.953   -0.139    0.160   -0.299    9.616  3.995  0.139 
 N6 #7      O1 #4       3.484   -0.055    0.158   -0.213   -9.082  3.717  0.070 
 N6 #7      O9 #6       2.623    2.473    3.883   -1.410   10.775  3.742  0.071 
 N5 #8      N6 #7       3.588   -0.046    0.199   -0.244   14.948  3.890  0.072 
 N2 #9      CL1 #1      4.295   -0.119    0.055   -0.174    9.081  3.995  0.139 
 N2 #9      CL2 #2      4.779   -0.073    0.013   -0.086    8.170  3.995  0.139 
 C3 #10     CL1 #1      3.784   -0.069    0.423   -0.492   -9.338  4.142  0.136 
 C3 #10     CL2 #2      3.852   -0.098    0.340   -0.438   -9.176  4.142  0.136 
 C3 #10     CL3 #3      5.032   -0.065    0.011   -0.076   -7.045  4.142  0.136 
 C3 #10     O9 #6       3.161    0.348    0.868   -0.520   -8.344  3.936  0.063 
 C7 #11     C4 #5       3.019    1.297    2.259   -0.962   13.245  4.095  0.067 
 C7 #11     N5 #8       4.278   -0.057    0.024   -0.081  -13.799  3.938  0.070 
 C7 #11     N2 #9       3.590   -0.033    0.222   -0.255  -12.305  3.938  0.070 
 N8 #12     CL1 #1      3.941   -0.137    0.142   -0.279    9.283  3.952  0.137 
 N8 #12     CL2 #2      3.341    0.252    1.070   -0.819   10.927  3.952  0.137 
 N8 #12     CL3 #3      2.985    1.947    3.637   -1.690   12.208  3.952  0.137 
 N8 #12     C4 #5       3.393    0.123    0.520   -0.397  -18.398  4.015  0.066 
 N8 #12     C3 #10      3.177    0.475    1.081   -0.606  -14.721  4.015  0.066 
 C11 #13    C4 #5       4.044   -0.067    0.073   -0.140   28.075  4.075  0.067 
 C11 #13    O9 #6       3.711   -0.068    0.083   -0.151  -13.379  3.771  0.068 
 C11 #13    N2 #9       4.426   -0.048    0.014   -0.062  -28.300  3.914  0.070 
 C11 #13    C3 #10      3.435    0.131    0.535   -0.404   24.735  4.075  0.067 
 N12 #14    CL2 #2      3.708   -0.097    0.356   -0.454   22.628  3.995  0.139 
 N12 #14    O1 #4       3.469   -0.053    0.167   -0.220  -15.113  3.717  0.070 
 N12 #14    O9 #6       2.908    0.675    1.406   -0.731   21.514  3.742  0.071 
 N12 #14    N6 #7       3.126    0.396    0.992   -0.596   36.901  3.890  0.072 
 N12 #14    N2 #9       3.550   -0.035    0.227   -0.262   25.027  3.890  0.072 
 N12 #14    C7 #11      3.016    0.818    1.603   -0.786  -41.988  3.938  0.070 
 N12 #14    N8 #12      2.912    0.970    1.834   -0.865   50.784  3.841  0.072 
 N12 #14    C11 #13     4.016   -0.068    0.050   -0.118  -67.137  3.914  0.070 
 C10 #15    CL3 #3      4.889   -0.064    0.010   -0.075   -5.460  4.017  0.136 
 C10 #15    C4 #5       4.504   -0.051    0.018   -0.069    7.590  4.075  0.067 
 C10 #15    N6 #7       4.028   -0.067    0.048   -0.116  -12.152  3.914  0.070 
 C10 #15    C3 #10      4.559   -0.048    0.015   -0.064    7.501  4.075  0.067 
 C10 #15    C7 #11      3.466    0.030    0.353   -0.323    8.706  3.961  0.068 
 C10 #15    N12 #14     3.837   -0.069    0.090   -0.159  -21.121  3.914  0.070 
 H101 #16   N8 #12      3.244   -0.022    0.078   -0.100    0.000  3.489  0.031 
 H102 #17   C7 #11      3.700   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H102 #17   N8 #12      2.562    0.636    1.096   -0.460    0.000  3.489  0.031 
 H103 #18   C7 #11      3.831   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H103 #18   N8 #12      2.560    0.639    1.100   -0.461    0.000  3.489  0.031 
 H103 #18   N12 #14     3.664   -0.029    0.021   -0.049    0.000  3.563  0.030 
 H122 #19   O9 #6       2.020    0.074    0.213   -0.139  -13.926  2.469  0.019 
 H122 #19   C3 #10      2.733    0.174    0.434   -0.260   13.308  3.403  0.031 
 H122 #19   C7 #11      2.526    0.385    0.754   -0.369   22.637  3.299  0.033 
 H122 #19   N8 #12      2.056    0.099    0.246   -0.147  -32.361  2.561  0.018 
 H122 #19   C10 #15     2.863    0.016    0.175   -0.159   12.769  3.276  0.033 
 H122 #19   H103 #18    2.701   -0.020    0.032   -0.052    0.000  2.792  0.021 
 H121 #20   N5 #8       2.570   -0.017    0.020   -0.038  -15.578  2.602  0.017 
 H121 #20   C3 #10      3.350   -0.031    0.038   -0.069   10.893  3.403  0.031 
 H6 #21     CL1 #1      2.377    0.002    0.144   -0.142  -15.870  2.681  0.032 
 H6 #21     C4 #5       3.319   -0.031    0.043   -0.074   10.994  3.403  0.031 
 H6 #21     N2 #9       2.450   -0.014    0.037   -0.051  -16.327  2.602  0.017 
 H6 #21     C11 #13     2.675    0.135    0.381   -0.247   34.034  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUWRIW

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          11
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    N1 #2        45    O1 #3        32    O2 #4        32
 C2 #5         2    C3 #6         1    O3 #7         6    C4 #8         1
 O4 #9         6    C5 #10        1    O5 #11        6    C6 #12        1
 O6 #13        6    H2 #14        5    H3 #15        5    H30 #16      21
 H4 #17        5    H40 #18      21    H5 #19        5    H61 #20       5
 H62 #21       5    H60 #22      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    N1 #2       NO2    O1 #3       O2N    O2 #4       O2N 
 C2 #5       C=C    C3 #6       CR     O3 #7       OR     C4 #8       CR  
 O4 #9       OR     C5 #10      CR     O5 #11      OC=C   C6 #12      CR  
 O6 #13      OR     H2 #14      HC     H3 #15      HC     H30 #16     HOR 
 H4 #17      HC     H40 #18     HOR    H5 #19      HC     H61 #20     HC  
 H62 #21     HC     H60 #22     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.281    N1 #2      0.836    O1 #3     -0.520    O2 #4     -0.520
 C2 #5     -0.288    C3 #6      0.418    O3 #7     -0.680    C4 #8      0.280
 O4 #9     -0.680    C5 #10     0.280    O5 #11    -0.357    C6 #12     0.280
 O6 #13    -0.680    H2 #14     0.150    H3 #15     0.000    H30 #16    0.400
 H4 #17     0.000    H40 #18    0.400    H5 #19     0.000    H61 #20    0.000
 H62 #21    0.000    H60 #22    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C2 #5      0.000    C3 #6      0.000    O3 #7      0.000    C4 #8      0.000
 O4 #9      0.000    C5 #10     0.000    O5 #11     0.000    C6 #12     0.000
 O6 #13     0.000    H2 #14     0.000    H3 #15     0.000    H30 #16    0.000
 H4 #17     0.000    H40 #18    0.000    H5 #19     0.000    H61 #20    0.000
 H62 #21    0.000    H60 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     81.67334
 
 Bond Stretching          2.04445
 Angle Bending           13.22328
 Out-of-Plane Bending     0.00493
 Stretch-Bend             0.89476
 Bond Torsion
     Rotatable Bonds      2.76963
     Ring Bonds          -1.26940
     Total Torsion        1.50023
 Nonbonded
     vdW Repulsion       43.96557
     vdW Attraction     -24.61880
     Net vdW             19.34677
 Electrostatic           44.65891
 
     RMS gradient =  1.35E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2          2   45     0      1.466    1.430    0.036     0.417     4.725
 C1 #1      C2 #5          2    2     0      1.337    1.333    0.004     0.011     9.505
 C1 #1      O5 #11         2    6     0      1.367    1.373   -0.006     0.013     5.520
 N1 #2      O1 #3         45   32     0      1.241    1.233    0.008     0.041     9.420
 N1 #2      O2 #4         45   32     0      1.240    1.233    0.007     0.034     9.420
 C2 #5      C3 #6          2    1     0      1.487    1.482    0.005     0.009     4.539
 C2 #5      H2 #14         2    5     0      1.086    1.083    0.003     0.003     5.170
 C3 #6      O3 #7          1    6     0      1.422    1.418    0.004     0.005     5.047
 C3 #6      C4 #8          1    1     0      1.544    1.508    0.036     0.361     4.258
 C3 #6      H3 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 O3 #7      H30 #16        6   21     0      0.983    0.972    0.011     0.063     7.794
 C4 #8      O4 #9          1    6     0      1.441    1.418    0.023     0.178     5.047
 C4 #8      C5 #10         1    1     0      1.544    1.508    0.036     0.379     4.258
 C4 #8      H4 #17         1    5     0      1.096    1.093    0.003     0.004     4.766
 O4 #9      H40 #18        6   21     0      0.974    0.972    0.002     0.003     7.794
 C5 #10     O5 #11         1    6     0      1.442    1.418    0.024     0.196     5.047
 C5 #10     C6 #12         1    1     0      1.538    1.508    0.030     0.267     4.258
 C5 #10     H5 #19         1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #12     O6 #13         1    6     0      1.427    1.418    0.009     0.031     5.047
 C6 #12     H61 #20        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #12     H62 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 O6 #13     H60 #22        6   21     0      0.977    0.972    0.005     0.016     7.794

      TOTAL BOND STRAIN ENERGY =     2.0445


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      C2    45    2    2    0     121.149    109.231     11.918      3.408      1.194
 N1   C1 #1      O5    45    2    6    0     110.629    102.438      8.191      2.270      1.637
 C2   C1 #1      O5     2    2    6    0     128.203    121.267      6.936      1.121      1.117
 C1   N1 #2      O1     2   45   32    0     117.640    118.082     -0.442      0.006      1.294
 C1   N1 #2      O2     2   45   32    0     118.110    118.082      0.028      0.000      1.294
 O1   N1 #2      O2    32   45   32    0     124.248    128.036     -3.788      0.474      1.467
 C1   C2 #5      C3     2    2    1    0     120.452    122.141     -1.689      0.043      0.672
 C1   C2 #5      H2     2    2    5    0     122.015    121.004      1.011      0.012      0.535
 C3   C2 #5      H2     1    2    5    0     117.527    120.108     -2.581      0.066      0.446
 C2   C3 #6      O3     2    1    6    0     108.211    108.699     -0.488      0.006      1.074
 C2   C3 #6      C4     2    1    1    0     112.955    109.445      3.510      0.194      0.736
 C2   C3 #6      H3     2    1    5    0     108.160    110.292     -2.132      0.064      0.632
 O3   C3 #6      C4     6    1    1    0     111.412    108.133      3.279      0.229      0.992
 O3   C3 #6      H3     6    1    5    0     106.686    108.577     -1.891      0.062      0.781
 C4   C3 #6      H3     1    1    5    0     109.176    110.549     -1.373      0.027      0.636
 C3   O3 #7      H30    1    6   21    0     106.734    106.503      0.231      0.001      0.793
 C3   C4 #8      O4     1    1    6    0     109.258    108.133      1.125      0.027      0.992
 C3   C4 #8      C5     1    1    1    0     112.785    109.608      3.177      0.184      0.851
 C3   C4 #8      H4     1    1    5    0     110.786    110.549      0.237      0.001      0.636
 O4   C4 #8      C5     6    1    1    0     107.521    108.133     -0.612      0.008      0.992
 O4   C4 #8      H4     6    1    5    0     106.730    108.577     -1.847      0.059      0.781
 C5   C4 #8      H4     1    1    5    0     109.527    110.549     -1.022      0.015      0.636
 C4   O4 #9      H40    1    6   21    0     107.624    106.503      1.121      0.022      0.793
 C4   C5 #10     O5     1    1    6    0     113.949    108.133      5.816      0.706      0.992
 C4   C5 #10     C6     1    1    1    0     114.336    109.608      4.728      0.403      0.851
 C4   C5 #10     H5     1    1    5    0     107.743    110.549     -2.806      0.112      0.636
 O5   C5 #10     C6     6    1    1    0     109.295    108.133      1.162      0.029      0.992
 O5   C5 #10     H5     6    1    5    0     104.273    108.577     -4.304      0.327      0.781
 C6   C5 #10     H5     1    1    5    0     106.466    110.549     -4.083      0.239      0.636
 C1   O5 #11     C5     2    6    1    0     115.364    103.614     11.750      2.687      0.967
 C5   C6 #12     O6     1    1    6    0     112.401    108.133      4.268      0.384      0.992
 C5   C6 #12     H61    1    1    5    0     109.801    110.549     -0.748      0.008      0.636
 C5   C6 #12     H62    1    1    5    0     110.292    110.549     -0.257      0.001      0.636
 O6   C6 #12     H61    6    1    5    0     107.614    108.577     -0.963      0.016      0.781
 O6   C6 #12     H62    6    1    5    0     107.675    108.577     -0.902      0.014      0.781
 H61  C6 #12     H62    5    1    5    0     108.953    108.836      0.117      0.000      0.516
 C6   O6 #13     H60    1    6   21    0     106.359    106.503     -0.144      0.000      0.793

     TOTAL ANGLE STRAIN ENERGY =    13.2233


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      C2    45    2    2    0     121.149     11.918      0.036      0.326      0.300
 C2   C1 #1      N1     2    2   45    0     121.149     11.918      0.004      0.036      0.300
 N1   C1 #1      O5    45    2    6    0     110.629      8.191      0.036      0.224      0.300
 O5   C1 #1      N1     6    2   45    0     110.629      8.191     -0.006     -0.036      0.300
 C2   C1 #1      O5     2    2    6    0     128.203      6.936      0.004      0.008      0.118
 O5   C1 #1      C2     6    2    2    0     128.203      6.936     -0.006     -0.058      0.576
 C1   N1 #2      O1     2   45   32    0     117.640     -0.442      0.036     -0.012      0.300
 O1   N1 #2      C1    32   45    2    0     117.640     -0.442      0.008     -0.003      0.300
 C1   N1 #2      O2     2   45   32    0     118.110      0.028      0.036      0.001      0.300
 O2   N1 #2      C1    32   45    2    0     118.110      0.028      0.007      0.000      0.300
 O1   N1 #2      O2    32   45   32    0     124.248     -3.788      0.008     -0.023      0.300
 O2   N1 #2      O1    32   45   32    0     124.248     -3.788      0.007     -0.020      0.300
 C1   C2 #5      C3     2    2    1    0     120.452     -1.689      0.004     -0.004      0.207
 C3   C2 #5      C1     1    2    2    0     120.452     -1.689      0.005     -0.005      0.203
 C1   C2 #5      H2     2    2    5    0     122.015      1.011      0.004      0.002      0.207
 H2   C2 #5      C1     5    2    2    0     122.015      1.011      0.003      0.001      0.157
 C3   C2 #5      H2     1    2    5    0     117.527     -2.581      0.005     -0.007      0.215
 H2   C2 #5      C3     5    2    1    0     117.527     -2.581      0.003     -0.002      0.128
 C2   C3 #6      O3     2    1    6    0     108.211     -0.488      0.005     -0.001      0.183
 O3   C3 #6      C2     6    1    2    0     108.211     -0.488      0.004     -0.002      0.387
 C2   C3 #6      C4     2    1    1    0     112.955      3.510      0.005      0.009      0.197
 C4   C3 #6      C2     1    1    2    0     112.955      3.510      0.036      0.043      0.136
 C2   C3 #6      H3     2    1    5    0     108.160     -2.132      0.005     -0.007      0.234
 H3   C3 #6      C2     5    1    2    0     108.160     -2.132      0.003     -0.001      0.088
 O3   C3 #6      C4     6    1    1    0     111.412      3.279      0.004      0.012      0.417
 C4   C3 #6      O3     1    1    6    0     111.412      3.279      0.036      0.051      0.173
 O3   C3 #6      H3     6    1    5    0     106.686     -1.891      0.004     -0.008      0.436
 H3   C3 #6      O3     5    1    6    0     106.686     -1.891      0.003      0.000      0.013
 C4   C3 #6      H3     1    1    5    0     109.176     -1.373      0.036     -0.028      0.227
 H3   C3 #6      C4     5    1    1    0     109.176     -1.373      0.003     -0.001      0.070
 C3   O3 #7      H30    1    6   21    0     106.734      0.231      0.004      0.001      0.256
 H30  O3 #7      C3    21    6    1    0     106.734      0.231      0.011      0.001      0.143
 C3   C4 #8      O4     1    1    6    0     109.258      1.125      0.036      0.017      0.173
 O4   C4 #8      C3     6    1    1    0     109.258      1.125      0.023      0.027      0.417
 C3   C4 #8      C5     1    1    1    0     112.785      3.177      0.036      0.058      0.206
 C5   C4 #8      C3     1    1    1    0     112.785      3.177      0.036      0.060      0.206
 C3   C4 #8      H4     1    1    5    0     110.786      0.237      0.036      0.005      0.227
 H4   C4 #8      C3     5    1    1    0     110.786      0.237      0.003      0.000      0.070
 O4   C4 #8      C5     6    1    1    0     107.521     -0.612      0.023     -0.015      0.417
 C5   C4 #8      O4     1    1    6    0     107.521     -0.612      0.036     -0.010      0.173
 O4   C4 #8      H4     6    1    5    0     106.730     -1.847      0.023     -0.046      0.436
 H4   C4 #8      O4     5    1    6    0     106.730     -1.847      0.003      0.000      0.013
 C5   C4 #8      H4     1    1    5    0     109.527     -1.022      0.036     -0.021      0.227
 H4   C4 #8      C5     5    1    1    0     109.527     -1.022      0.003     -0.001      0.070
 C4   O4 #9      H40    1    6   21    0     107.624      1.121      0.023      0.016      0.256
 H40  O4 #9      C4    21    6    1    0     107.624      1.121      0.002      0.001      0.143
 C4   C5 #10     O5     1    1    6    0     113.949      5.816      0.036      0.092      0.173
 O5   C5 #10     C4     6    1    1    0     113.949      5.816      0.024      0.145      0.417
 C4   C5 #10     C6     1    1    1    0     114.336      4.728      0.036      0.089      0.206
 C6   C5 #10     C4     1    1    1    0     114.336      4.728      0.030      0.074      0.206
 C4   C5 #10     H5     1    1    5    0     107.743     -2.806      0.036     -0.058      0.227
 H5   C5 #10     C4     5    1    1    0     107.743     -2.806      0.005     -0.002      0.070
 O5   C5 #10     C6     6    1    1    0     109.295      1.162      0.024      0.029      0.417
 C6   C5 #10     O5     1    1    6    0     109.295      1.162      0.030      0.015      0.173
 O5   C5 #10     H5     6    1    5    0     104.273     -4.304      0.024     -0.112      0.436
 H5   C5 #10     O5     5    1    6    0     104.273     -4.304      0.005     -0.001      0.013
 C6   C5 #10     H5     1    1    5    0     106.466     -4.083      0.030     -0.071      0.227
 H5   C5 #10     C6     5    1    1    0     106.466     -4.083      0.005     -0.003      0.070
 C1   O5 #11     C5     2    6    1    0     115.364     11.750     -0.006     -0.064      0.375
 C5   O5 #11     C1     1    6    2    0     115.364     11.750      0.024      0.110      0.157
 C5   C6 #12     O6     1    1    6    0     112.401      4.268      0.030      0.056      0.173
 O6   C6 #12     C5     6    1    1    0     112.401      4.268      0.009      0.042      0.417
 C5   C6 #12     H61    1    1    5    0     109.801     -0.748      0.030     -0.013      0.227
 H61  C6 #12     C5     5    1    1    0     109.801     -0.748      0.002      0.000      0.070
 C5   C6 #12     H62    1    1    5    0     110.292     -0.257      0.030     -0.004      0.227
 H62  C6 #12     C5     5    1    1    0     110.292     -0.257      0.002      0.000      0.070
 O6   C6 #12     H61    6    1    5    0     107.614     -0.963      0.009     -0.010      0.436
 H61  C6 #12     O6     5    1    6    0     107.614     -0.963      0.002      0.000      0.013
 O6   C6 #12     H62    6    1    5    0     107.675     -0.902      0.009     -0.009      0.436
 H62  C6 #12     O6     5    1    6    0     107.675     -0.902      0.002      0.000      0.013
 H61  C6 #12     H62    5    1    5    0     108.953      0.117      0.002      0.000      0.115
 H62  C6 #12     H61    5    1    5    0     108.953      0.117      0.002      0.000      0.115
 C6   O6 #13     H60    1    6   21    0     106.359     -0.144      0.009     -0.001      0.256
 H60  O6 #13     C6    21    6    1    0     106.359     -0.144      0.005      0.000      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8948


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   O5 #11        45  2  2  6        -1.360       0.001      0.020
 N1   C1   O5   C2 #5         45  2  6  2         1.244       0.001      0.020
 C2   C1   O5   N1 #2          2  2  6 45        -1.481       0.001      0.020
 C1   N1   O1   O2 #4          2 45 32 32         0.438       0.001      0.150
 C1   N1   O2   O1 #3          2 45 32 32        -0.440       0.001      0.150
 O1   N1   O2   C1 #1         32 45 32  2         0.470       0.001      0.150
 C1   C2   C3   H2 #14         2  2  1  5        -0.756       0.000      0.013
 C1   C2   H2   C3 #6          2  2  5  1         0.769       0.000      0.013
 C3   C2   H2   C1 #1          1  2  5  2        -0.735       0.000      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0049


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #5      C3 #6      O3        2   2   1   6     0    -114.952    -0.599   0.425   0.168  -0.875
 C1   C2 #5      C3 #6      C4        2   2   1   1     0       8.878    -1.081  -0.494   0.274  -0.630
 C1   C2 #5      C3 #6      H3        2   2   1   5     0     129.832    -0.652   0.501  -0.410  -0.535
 C1   O5 #11     C5 #10     C4        2   6   1   1     0     -36.682     0.066   0.000   0.000   0.200
 C1   O5 #11     C5 #10     C6        2   6   1   1     0      92.608     0.114   0.000   0.000   0.200
 C1   O5 #11     C5 #10     H5        2   6   1   5     0    -153.880     0.122   0.000   0.000   0.306
 N1   C1 #1      C2 #5      C3       45   2   2   1     0    -178.892     0.004   0.000  12.000   0.000
 N1   C1 #1      C2 #5      H2       45   2   2   5     0       0.217     0.000   0.000  12.000   0.000
 N1   C1 #1      O5 #11     C5       45   2   6   1     0    -166.608     0.166   0.000   3.100   0.000
 O1   N1 #2      C1 #1      C2       32  45   2   2     0       8.828     0.052   0.000   2.212   0.000
 O1   N1 #2      C1 #1      O5       32  45   2   6     0    -172.625     0.036   0.000   2.200   0.000
 O2   N1 #2      C1 #1      C2       32  45   2   2     0    -170.675     0.058   0.000   2.212   0.000
 O2   N1 #2      C1 #1      O5       32  45   2   6     0       7.872     0.041   0.000   2.200   0.000
 C2   C1 #1      O5 #11     C5        2   2   6   1     0      11.809    -2.724  -1.953   3.953  -1.055
 C2   C3 #6      O3 #7      H30       2   1   6  21     0      61.790     0.432   0.102   0.460  -0.128
 C2   C3 #6      C4 #8      O4        2   1   1   6     0      86.860     0.125   0.000   0.000   0.300
 C2   C3 #6      C4 #8      C5        2   1   1   1     0     -32.655     0.107  -0.295   0.438   0.584
 C2   C3 #6      C4 #8      H4        2   1   1   5     0    -155.833    -0.004   0.321  -0.411   0.144
 C3   C2 #5      C1 #1      O5        1   2   2   6     0       2.839     0.029   0.000  12.000   0.000
 C3   C4 #8      O4 #9      H40       1   1   6  21     0      63.580     0.219   0.000   0.270   0.237
 C3   C4 #8      C5 #10     O5        1   1   1   6     0      47.542     0.429  -0.688   1.757   0.477
 C3   C4 #8      C5 #10     C6        1   1   1   1     0     -79.164     0.795   0.103   0.681   0.332
 C3   C4 #8      C5 #10     H5        1   1   1   5     0     162.715     0.009   0.639  -0.630   0.264
 O3   C3 #6      C2 #5      H2        6   1   2   5     0      65.900     0.123   0.000   0.136   0.396
 O3   C3 #6      C4 #8      O4        6   1   1   6     0    -151.091     0.805   0.408   1.397   0.961
 O3   C3 #6      C4 #8      C5        6   1   1   1     0      89.394     1.640  -0.688   1.757   0.477
 O3   C3 #6      C4 #8      H4        6   1   1   5     0     -33.783    -0.155  -0.654   1.072   0.279
 C4   C3 #6      C2 #5      H2        1   1   2   5     0    -170.270     0.023   0.075   0.000   0.358
 C4   C3 #6      O3 #7      H30       1   1   6  21     0     -62.963     0.216   0.000   0.270   0.237
 C4   C5 #10     C6 #12     O6        1   1   1   6     0      56.084     0.679  -0.688   1.757   0.477
 C4   C5 #10     C6 #12     H61       1   1   1   5     0     175.838     0.001   0.639  -0.630   0.264
 C4   C5 #10     C6 #12     H62       1   1   1   5     0     -64.084    -0.048   0.639  -0.630   0.264
 O4   C4 #8      C3 #6      H3        6   1   1   5     0     -33.515    -0.159  -0.654   1.072   0.279
 O4   C4 #8      C5 #10     O5        6   1   1   6     0     -72.973     1.648   0.408   1.397   0.961
 O4   C4 #8      C5 #10     C6        6   1   1   1     0     160.321     0.295  -0.688   1.757   0.477
 O4   C4 #8      C5 #10     H5        6   1   1   5     0      42.200    -0.029  -0.654   1.072   0.279
 C5   C4 #8      C3 #6      H3        1   1   1   5     0    -153.030     0.016   0.639  -0.630   0.264
 C5   C4 #8      O4 #9      H40       1   1   6  21     0    -173.703     0.010   0.000   0.270   0.237
 C5   C6 #12     O6 #13     H60       1   1   6  21     0     166.046     0.046   0.000   0.270   0.237
 O5   C1 #1      C2 #5      H2        6   2   2   5     0    -178.052     0.014   0.000  12.000   0.000
 O5   C5 #10     C4 #8      H4        6   1   1   5     0     171.417     0.034  -0.654   1.072   0.279
 O5   C5 #10     C6 #12     O6        6   1   1   6     0     -72.993     1.648   0.408   1.397   0.961
 O5   C5 #10     C6 #12     H61       6   1   1   5     0      46.761     0.050  -0.654   1.072   0.279
 O5   C5 #10     C6 #12     H62       6   1   1   5     0     166.839     0.079  -0.654   1.072   0.279
 C6   C5 #10     C4 #8      H4        1   1   1   5     0      44.711     0.275   0.639  -0.630   0.264
 O6   C6 #12     C5 #10     H5        6   1   1   5     0     174.929     0.012  -0.654   1.072   0.279
 H2   C2 #5      C3 #6      H3        5   2   1   5     0     -49.315    -0.547  -0.523  -0.228   0.208
 H3   C3 #6      O3 #7      H30       5   1   6  21     0     177.967     0.001   0.596  -0.276   0.346
 H3   C3 #6      C4 #8      H4        5   1   1   5     0      83.792    -1.106   0.284  -1.386   0.314
 H4   C4 #8      O4 #9      H40       5   1   6  21     0     -56.257     0.276   0.596  -0.276   0.346
 H4   C4 #8      C5 #10     H5        5   1   1   5     0     -73.410    -1.053   0.284  -1.386   0.314
 H5   C5 #10     C6 #12     H61       5   1   1   5     0     -65.317    -0.937   0.284  -1.386   0.314
 H5   C5 #10     C6 #12     H62       5   1   1   5     0      54.761    -0.695   0.284  -1.386   0.314
 H61  C6 #12     O6 #13     H60       5   1   6  21     0      45.029     0.421   0.596  -0.276   0.346
 H62  C6 #12     O6 #13     H60       5   1   6  21     0     -72.282     0.173   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     1.5002


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    66.775    19.347    43.966   -24.619    44.659     2.770

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O1 #3       2.739    2.549    3.926   -1.377   13.381  3.955  0.064 
 C2 #5      O2 #4       3.535   -0.007    0.260   -0.268   10.411  3.955  0.064 
 C3 #6      N1 #2       3.815   -0.064    0.121   -0.185   22.518  3.984  0.070 
 C3 #6      O1 #3       4.223   -0.051    0.017   -0.068  -16.899  3.795  0.069 
 O3 #7      C1 #1       3.358    0.087    0.440   -0.352  -13.971  3.936  0.063 
 C4 #8      C1 #1       2.787    3.005    4.548   -1.543    6.910  4.075  0.067 
 C4 #8      N1 #2       4.244   -0.061    0.031   -0.092   18.094  3.984  0.070 
 O4 #9      C1 #1       3.352    0.092    0.448   -0.356  -18.658  3.936  0.063 
 O4 #9      C2 #5       3.205    0.269    0.744   -0.476   14.993  3.936  0.063 
 O4 #9      O3 #7       3.632   -0.075    0.059   -0.133   31.275  3.558  0.076 
 C5 #10     N1 #2       3.649   -0.038    0.210   -0.248   15.753  3.984  0.070 
 C5 #10     O2 #4       3.953   -0.065    0.041   -0.106  -12.080  3.795  0.069 
 C5 #10     C2 #5       2.833    2.530    3.920   -1.390   -6.970  4.075  0.067 
 C5 #10     O3 #7       3.289    0.037    0.367   -0.331  -14.201  3.771  0.068 
 O5 #11     O1 #3       3.465   -0.073    0.119   -0.192   13.143  3.590  0.076 
 O5 #11     O2 #4       2.544    2.349    3.757   -1.408   17.807  3.590  0.076 
 O5 #11     C3 #6       2.944    0.599    1.274   -0.676  -12.408  3.771  0.068 
 O5 #11     O3 #7       3.848   -0.064    0.028   -0.091   20.664  3.558  0.076 
 O5 #11     O4 #9       3.022    0.121    0.562   -0.441   19.662  3.558  0.076 
 C6 #12     C1 #1       3.198    0.542    1.182   -0.640    6.035  4.075  0.067 
 C6 #12     N1 #2       4.292   -0.059    0.027   -0.086   17.893  3.984  0.070 
 C6 #12     C2 #5       3.580    0.021    0.331   -0.309   -7.383  4.075  0.067 
 C6 #12     C3 #6       3.309    0.146    0.567   -0.421    8.683  3.938  0.068 
 C6 #12     O3 #7       3.390   -0.016    0.256   -0.272  -18.381  3.771  0.068 
 C6 #12     O4 #9       3.782   -0.068    0.065   -0.133  -12.375  3.771  0.068 
 O6 #13     C1 #1       3.186    0.302    0.797   -0.495  -19.618  3.936  0.063 
 O6 #13     N1 #2       4.199   -0.054    0.021   -0.075  -44.408  3.827  0.069 
 O6 #13     C2 #5       3.213    0.257    0.726   -0.469   19.946  3.936  0.063 
 O6 #13     C3 #6       3.042    0.348    0.895   -0.548  -30.539  3.771  0.068 
 O6 #13     O3 #7       2.629    1.438    2.519   -1.081   57.314  3.558  0.076 
 O6 #13     C4 #8       3.007    0.427    1.017   -0.590  -15.512  3.771  0.068 
 O6 #13     O5 #11      3.015    0.131    0.579   -0.448   19.710  3.558  0.076 
 H2 #14     N1 #2       2.692    0.567    0.977   -0.410   11.385  3.667  0.028 
 H2 #14     O1 #3       2.473    0.701    1.209   -0.508  -10.265  3.368  0.034 
 H2 #14     O3 #7       2.759    0.103    0.340   -0.238   -9.045  3.325  0.035 
 H2 #14     C4 #8       3.515   -0.028    0.038   -0.065    2.934  3.599  0.028 
 H2 #14     O5 #11      3.404   -0.034    0.026   -0.061   -3.858  3.325  0.035 
 H3 #15     C1 #1       3.199    0.048    0.197   -0.149    0.000  3.793  0.025 
 H3 #15     O4 #9       2.496    0.542    0.993   -0.452    0.000  3.325  0.035 
 H3 #15     C5 #10      3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H3 #15     H2 #14      2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H30 #16    C1 #1       3.203   -0.026    0.067   -0.093   11.478  3.403  0.031 
 H30 #16    C2 #5       2.516    0.586    1.028   -0.442  -11.188  3.403  0.031 
 H30 #16    C4 #8       2.620    0.197    0.479   -0.282   10.446  3.276  0.033 
 H30 #16    C5 #10      2.988   -0.016    0.105   -0.121   12.244  3.276  0.033 
 H30 #16    C6 #12      2.703    0.108    0.339   -0.230   13.507  3.276  0.033 
 H30 #16    O6 #13      1.708    0.756    1.163   -0.407  -51.379  2.469  0.019 
 H30 #16    H3 #15      2.836   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H4 #17     C1 #1       3.798   -0.025    0.024   -0.049    0.000  3.793  0.025 
 H4 #17     C2 #5       3.435   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H4 #17     O3 #7       2.561    0.381    0.765   -0.384    0.000  3.325  0.035 
 H4 #17     O5 #11      3.424   -0.034    0.024   -0.058    0.000  3.325  0.035 
 H4 #17     C6 #12      2.729    0.376    0.713   -0.337    0.000  3.599  0.028 
 H4 #17     O6 #13      3.142   -0.030    0.072   -0.102    0.000  3.325  0.035 
 H4 #17     H3 #15      2.674   -0.006    0.080   -0.086    0.000  2.970  0.022 
 H4 #17     H30 #16     2.725   -0.021    0.029   -0.049    0.000  2.792  0.021 
 H40 #18    C2 #5       3.611   -0.028    0.015   -0.042  -10.455  3.403  0.031 
 H40 #18    C3 #6       2.612    0.209    0.496   -0.288   15.653  3.276  0.033 
 H40 #18    C5 #10      3.255   -0.033    0.036   -0.069    8.441  3.276  0.033 
 H40 #18    H3 #15      2.291    0.078    0.230   -0.153    0.000  2.792  0.021 
 H40 #18    H4 #17      2.256    0.105    0.274   -0.169    0.000  2.792  0.021 
 H5 #19     C1 #1       3.209    0.044    0.190   -0.146    0.000  3.793  0.025 
 H5 #19     C2 #5       3.801   -0.025    0.024   -0.048    0.000  3.793  0.025 
 H5 #19     C3 #6       3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H5 #19     O4 #9       2.490    0.560    1.019   -0.459    0.000  3.325  0.035 
 H5 #19     O6 #13      3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H5 #19     H4 #17      2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H61 #20    C1 #1       3.505   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H61 #20    C4 #8       3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H61 #20    O5 #11      2.586    0.331    0.691   -0.361    0.000  3.325  0.035 
 H61 #20    H5 #19      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H62 #21    C3 #6       3.812   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H62 #21    C4 #8       2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 H62 #21    O5 #11      3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H62 #21    H4 #17      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H62 #21    H5 #19      2.426    0.088    0.248   -0.161    0.000  2.970  0.022 
 H60 #22    C5 #10      3.276   -0.033    0.033   -0.066    8.387  3.276  0.033 
 H60 #22    H30 #16     2.449   -0.017    0.049   -0.066   21.262  2.614  0.022 
 H60 #22    H61 #20     2.173    0.195    0.410   -0.214    0.000  2.792  0.021 
 H60 #22    H62 #21     2.348    0.044    0.175   -0.130    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUXTIZ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    N1 #2        10    O1 #3         6    O2 #4         7
 H1 #5        28    H2 #6        21    C1B #7        3    N1B #8       10
 O2B #9        7    O1B #10       6    H1B #11      28    H2B #12      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=ON   N1 #2       NC=O   O1 #3       -O-    O2 #4       O=CN
 H1 #5       HNCO   H2 #6       HO     C1B #7      C=ON   N1B #8      NC=O
 O2B #9      O=CN   O1B #10     -O-    H1B #11     HNCO   H2B #12     HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.630    N1 #2     -0.395    O1 #3     -0.435    O2 #4     -0.570
 H1 #5      0.370    H2 #6      0.400    C1B #7     0.630    N1B #8    -0.395
 O2B #9    -0.570    O1B #10   -0.435    H1B #11    0.370    H2B #12    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 H1 #5      0.000    H2 #6      0.000    C1B #7     0.000    N1B #8     0.000
 O2B #9     0.000    O1B #10    0.000    H1B #11    0.000    H2B #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     97.25524
 
 Bond Stretching          0.66985
 Angle Bending            5.16502
 Out-of-Plane Bending    -0.38308
 Stretch-Bend             0.20360
 Bond Torsion
     Rotatable Bonds      0.66404
     Ring Bonds           0.00000
     Total Torsion        0.66404
 Nonbonded
     vdW Repulsion       13.74118
     vdW Attraction      -6.86831
     Net vdW              6.87287
 Electrostatic           84.06294
 
     RMS gradient =  3.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2          3   10     0      1.369    1.369    0.000     0.000     5.829
 C1 #1      O2 #4          3    7     0      1.224    1.222    0.002     0.005    12.950
 C1 #1      C1B #7         3    3     1      1.533    1.489    0.044     0.565     4.418
 N1 #2      O1 #3         10    6     0      1.410    1.410    0.000     0.000     5.982
 N1 #2      H1 #5         10   28     0      1.018    1.015    0.003     0.003     6.663
 O1 #3      H2 #6          6   21     0      0.981    0.972    0.009     0.044     7.794
 C1B #7     N1B #8         3   10     0      1.369    1.369    0.000     0.000     5.829
 C1B #7     O2B #9         3    7     0      1.224    1.222    0.002     0.005    12.950
 N1B #8     O1B #10       10    6     0      1.410    1.410    0.000     0.000     5.982
 N1B #8     H1B #11       10   28     0      1.018    1.015    0.003     0.003     6.663
 O1B #10    H2B #12        6   21     0      0.981    0.972    0.009     0.044     7.794

      TOTAL BOND STRAIN ENERGY =     0.6699


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      O2    10    3    7    0     125.191    127.152     -1.961      0.078      0.907
 N1   C1 #1      C1B   10    3    3    1     113.725    110.421      3.304      0.264      1.129
 O2   C1 #1      C1B    7    3    3    1     121.080    117.024      4.056      0.322      0.919
 C1   N1 #2      O1     3   10    6    0     117.758    110.133      7.625      1.158      0.960
 C1   N1 #2      H1     3   10   28    0     122.390    120.277      2.113      0.055      0.575
 O1   N1 #2      H1     6   10   28    0     118.354    113.214      5.140      0.463      0.829
 N1   O1 #3      H2    10    6   21    0     103.190     99.688      3.502      0.242      0.923
 C1   C1B #7     N1B    3    3   10    1     113.725    110.421      3.304      0.264      1.129
 C1   C1B #7     O2B    3    3    7    1     121.080    117.024      4.056      0.322      0.919
 N1B  C1B #7     O2B   10    3    7    0     125.190    127.152     -1.962      0.078      0.907
 C1B  N1B #8     O1B    3   10    6    0     117.758    110.133      7.625      1.158      0.960
 C1B  N1B #8     H1B    3   10   28    0     122.390    120.277      2.113      0.055      0.575
 O1B  N1B #8     H1B    6   10   28    0     118.354    113.214      5.140      0.463      0.829
 N1B  O1B #10    H2B   10    6   21    0     103.190     99.688      3.502      0.242      0.923

     TOTAL ANGLE STRAIN ENERGY =     5.1650


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      O2    10    3    7    0     125.191     -1.961      0.000      0.000      0.353
 O2   C1 #1      N1     7    3   10    0     125.191     -1.961      0.002     -0.009      0.771
 N1   C1 #1      C1B   10    3    3    1     113.725      3.304      0.000      0.001      0.300
 C1B  C1 #1      N1     3    3   10    1     113.725      3.304      0.044      0.110      0.300
 O2   C1 #1      C1B    7    3    3    1     121.080      4.056      0.002      0.020      0.866
 C1B  C1 #1      O2     3    3    7    1     121.080      4.056      0.044     -0.042     -0.093
 C1   N1 #2      O1     3   10    6    0     117.758      7.625      0.000      0.002      0.497
 O1   N1 #2      C1     6   10    3    0     117.758      7.625      0.000      0.002      0.513
 C1   N1 #2      H1     3   10   28    0     122.390      2.113      0.000      0.000      0.137
 H1   N1 #2      C1    28   10    3    0     122.390      2.113      0.003      0.001      0.066
 O1   N1 #2      H1     6   10   28    0     118.354      5.140      0.000      0.001      0.300
 H1   N1 #2      O1    28   10    6    0     118.354      5.140      0.003      0.003      0.100
 N1   O1 #3      H2    10    6   21    0     103.190      3.502      0.000      0.001      0.419
 H2   O1 #3      N1    21    6   10    0     103.190      3.502      0.009      0.012      0.158
 C1   C1B #7     N1B    3    3   10    1     113.725      3.304      0.044      0.110      0.300
 N1B  C1B #7     C1    10    3    3    1     113.725      3.304      0.000      0.001      0.300
 C1   C1B #7     O2B    3    3    7    1     121.080      4.056      0.044     -0.042     -0.093
 O2B  C1B #7     C1     7    3    3    1     121.080      4.056      0.002      0.020      0.866
 N1B  C1B #7     O2B   10    3    7    0     125.190     -1.962      0.000      0.000      0.353
 O2B  C1B #7     N1B    7    3   10    0     125.190     -1.962      0.002     -0.009      0.771
 C1B  N1B #8     O1B    3   10    6    0     117.758      7.625      0.000      0.002      0.497
 O1B  N1B #8     C1B    6   10    3    0     117.758      7.625      0.000      0.002      0.513
 C1B  N1B #8     H1B    3   10   28    0     122.390      2.113      0.000      0.000      0.137
 H1B  N1B #8     C1B   28   10    3    0     122.390      2.113      0.003      0.001      0.066
 O1B  N1B #8     H1B    6   10   28    0     118.354      5.140      0.000      0.001      0.300
 H1B  N1B #8     O1B   28   10    6    0     118.354      5.140      0.003      0.003      0.100
 N1B  O1B #10    H2B   10    6   21    0     103.190      3.502      0.000      0.001      0.419
 H2B  O1B #10    N1B   21    6   10    0     103.190      3.502      0.009      0.012      0.158

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2036


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   O2   C1B #7        10  3  7  3         0.672       0.001      0.130
 N1   C1   C1B  O2 #4         10  3  3  7        -0.600       0.001      0.130
 O2   C1   C1B  N1 #2          7  3  3 10         0.641       0.001      0.130
 C1   N1   O1   H1 #5          3 10  6 28       -11.957      -0.063     -0.020
 C1   N1   H1   O1 #3          3 10 28  6        12.540      -0.069     -0.020
 O1   N1   H1   C1 #1          6 10 28  3       -12.025      -0.063     -0.020
 C1   C1B  N1B  O2B #9         3  3 10  7        -0.600       0.001      0.130
 C1   C1B  O2B  N1B #8         3  3  7 10         0.641       0.001      0.130
 N1B  C1B  O2B  C1 #1         10  3  7  3        -0.672       0.001      0.130
 C1B  N1B  O1B  H1B #11        3 10  6 28        11.957      -0.063     -0.020
 C1B  N1B  H1B  O1B #10        3 10 28  6       -12.540      -0.069     -0.020
 O1B  N1B  H1B  C1B #7         6 10 28  3        12.025      -0.063     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3831


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #2      O1 #3      H2        3  10   6  21     0      -1.517    -0.632   0.529   0.000  -1.163
 C1   C1B #7     N1B #8     O1B       3   3  10   6     2     173.948     0.067   0.000   6.000   0.000
 C1   C1B #7     N1B #8     H1B       3   3  10  28     2       8.150     0.121   0.000   6.000   0.000
 N1   C1 #1      C1B #7     N1B      10   3   3  10     1    -180.000     0.000   0.000   0.600   0.000
 N1   C1 #1      C1B #7     O2B      10   3   3   7     1      -0.700     0.000   0.000   0.600   0.000
 O1   N1 #2      C1 #1      O2        6  10   3   7     0       5.318     0.735   1.107   8.631  -0.452
 O1   N1 #2      C1 #1      C1B       6  10   3   3     2    -173.948     0.067   0.000   6.000   0.000
 O2   C1 #1      N1 #2      H1        7   3  10  28     0     171.115     0.103   1.435   4.975  -0.454
 O2   C1 #1      C1B #7     N1B       7   3   3  10     1       0.701     0.000   0.000   0.600   0.000
 O2   C1 #1      C1B #7     O2B       7   3   3   7     1    -180.000     0.000  -0.260   1.084   0.193
 H1   N1 #2      C1 #1      C1B      28  10   3   3     2      -8.150     0.121   0.000   6.000   0.000
 H1   N1 #2      O1 #3      H2       28  10   6  21     0    -167.900    -0.062   1.200   0.500  -1.000
 C1B  N1B #8     O1B #10    H2B       3  10   6  21     0       1.517    -0.632   0.529   0.000  -1.163
 O2B  C1B #7     N1B #8     O1B       7   3  10   6     0      -5.318     0.735   1.107   8.631  -0.452
 O2B  C1B #7     N1B #8     H1B       7   3  10  28     0    -171.115     0.103   1.435   4.975  -0.454
 H1B  N1B #8     O1B #10    H2B      28  10   6  21     0     167.900    -0.062   1.200   0.500  -1.000

   TOTAL TORSION STRAIN ENERGY =     0.6640


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    91.600     6.873    13.741    -6.868    84.063     0.664

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      O1 #3       2.745    0.704    1.477   -0.773   22.122  3.526  0.076 
 H2 #6      C1 #1       2.286    1.288    1.986   -0.698   26.863  3.299  0.033 
 H2 #6      O2 #4       2.184   -0.002    0.077   -0.079  -33.896  2.443  0.019 
 C1B #7     O1 #3       3.741   -0.067    0.082   -0.148  -18.025  3.799  0.067 
 C1B #7     H1 #5       2.594    0.259    0.571   -0.312   21.959  3.299  0.033 
 N1B #8     N1 #2       3.637   -0.055    0.168   -0.224   10.513  3.890  0.072 
 N1B #8     O2 #4       2.724    1.461    2.506   -1.045   20.191  3.717  0.070 
 O2B #9     N1 #2       2.724    1.461    2.506   -1.045   20.191  3.717  0.070 
 O2B #9     O2 #4       3.496   -0.076    0.075   -0.152   22.820  3.493  0.076 
 O2B #9     H1 #5       2.401   -0.019    0.024   -0.043  -28.576  2.443  0.019 
 O1B #10    C1 #1       3.741   -0.067    0.082   -0.148  -18.025  3.799  0.067 
 O1B #10    O2B #9      2.745    0.704    1.477   -0.773   22.122  3.526  0.076 
 H1B #11    C1 #1       2.594    0.259    0.571   -0.312   21.959  3.299  0.033 
 H1B #11    O2 #4       2.401   -0.019    0.024   -0.043  -28.576  2.443  0.019 
 H2B #12    C1B #7      2.286    1.288    1.986   -0.698   26.863  3.299  0.033 
 H2B #12    O2B #9      2.184   -0.002    0.077   -0.079  -33.896  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUXWUO

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C2 #2         1    N3 #3        10    N4 #4         9
 C5 #5         3    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12       3
 C13 #13       1    O14 #14       7    S15 #15      17    O16 #16       7
 C17 #17       1    H2 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5    H131 #24      5
 H132 #25      5    H133 #26      5    H171 #27      5    H172 #28      5
 H173 #29      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C2 #2       CR     N3 #3       NC=O   N4 #4       N=C 
 C5 #5       C=N    C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     C=ON
 C13 #13     CR     O14 #14     O=CN   S15 #15     S=O    O16 #16     O=S 
 C17 #17     CR     H2 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC     H131 #24    HC  
 H132 #25    HC     H133 #26    HC     H171 #27    HC     H172 #28    HC  
 H173 #29    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    C2 #2      0.674    N3 #3     -0.298    N4 #4     -0.512
 C5 #5      0.687    C6 #6     -0.143    C7 #7     -0.150    C8 #8     -0.150
 C9 #9     -0.150    C10 #10   -0.150    C11 #11   -0.150    C12 #12    0.569
 C13 #13    0.061    O14 #14   -0.570    S15 #15    0.211    O16 #16   -0.500
 C17 #17    0.194    H2 #18     0.000    H7 #19     0.150    H8 #20     0.150
 H9 #21     0.150    H10 #22    0.150    H11 #23    0.150    H131 #24   0.000
 H132 #25   0.000    H133 #26   0.000    H171 #27   0.000    H172 #28   0.000
 H173 #29   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    N3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    O14 #14    0.000    S15 #15    0.000    O16 #16    0.000
 C17 #17    0.000    H2 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H131 #24   0.000
 H132 #25   0.000    H133 #26   0.000    H171 #27   0.000    H172 #28   0.000
 H173 #29   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     54.56841
 
 Bond Stretching          2.82340
 Angle Bending            7.86650
 Out-of-Plane Bending     0.01391
 Stretch-Bend            -0.44350
 Bond Torsion
     Rotatable Bonds      2.74837
     Ring Bonds           1.33731
     Total Torsion        4.08568
 Nonbonded
     vdW Repulsion       50.34827
     vdW Attraction     -29.37160
     Net vdW             20.97667
 Electrostatic           19.24576
 
     RMS gradient =  1.71E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         15    1     0      1.822    1.805    0.017     0.055     2.893
 S1 #1      C5 #5         15    3     0      1.737    1.748   -0.011     0.029     3.536
 C2 #2      N3 #3          1   10     0      1.461    1.436    0.025     0.200     4.664
 C2 #2      C6 #6          1   37     0      1.518    1.486    0.032     0.351     4.957
 C2 #2      H2 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 N3 #3      N4 #4         10    9     0      1.383    1.347    0.036     0.397     4.480
 N3 #3      C12 #12       10    3     0      1.385    1.369    0.016     0.104     5.829
 N4 #4      C5 #5          9    3     0      1.296    1.290    0.006     0.025    10.077
 C5 #5      S15 #15        3   17     0      1.791    1.808   -0.017     0.063     2.888
 C6 #6      C7 #7         37   37     0      1.405    1.374    0.031     0.366     5.573
 C6 #6      C11 #11       37   37     0      1.407    1.374    0.033     0.403     5.573
 C7 #7      C8 #8         37   37     0      1.396    1.374    0.022     0.192     5.573
 C7 #7      H7 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C8 #8      C9 #9         37   37     0      1.393    1.374    0.019     0.135     5.573
 C8 #8      H8 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #9      C10 #10       37   37     0      1.393    1.374    0.019     0.134     5.573
 C9 #9      H9 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #10    C11 #11       37   37     0      1.396    1.374    0.022     0.190     5.573
 C10 #10    H10 #22       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #11    H11 #23       37    5     0      1.088    1.084    0.004     0.006     5.306
 C12 #12    C13 #13        3    1     0      1.508    1.492    0.016     0.071     4.190
 C12 #12    O14 #14        3    7     0      1.230    1.222    0.008     0.066    12.950
 C13 #13    H131 #24       1    5     0      1.093    1.093    0.000     0.000     4.766
 C13 #13    H132 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #13    H133 #26       1    5     0      1.094    1.093    0.001     0.000     4.766
 S15 #15    O16 #16       17    7     0      1.502    1.500    0.002     0.003     8.770
 S15 #15    C17 #17       17    1     0      1.806    1.813   -0.007     0.011     2.841
 C17 #17    H171 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C17 #17    H172 #28       1    5     0      1.093    1.093    0.000     0.000     4.766
 C17 #17    H173 #29       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.8234


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5     1   15    3    0      88.921     97.326     -8.405      2.172      1.325
 S1   C2 #2      N3    15    1   10    0     104.764    110.502     -5.738      0.871      1.161
 S1   C2 #2      C6    15    1   37    0     111.043    110.959      0.084      0.000      1.051
 S1   C2 #2      H2    15    1    5    0     108.961    109.609     -0.648      0.005      0.576
 N3   C2 #2      C6    10    1   37    0     113.407    110.423      2.984      0.212      1.107
 N3   C2 #2      H2    10    1    5    0     107.829    107.646      0.183      0.001      0.740
 C6   C2 #2      H2    37    1    5    0     110.583    109.491      1.092      0.016      0.627
 C2   N3 #3      N4     1   10    9    0     117.047    117.005      0.042      0.000      1.132
 C2   N3 #3      C12    1   10    3    0     121.030    119.600      1.430      0.036      0.821
 N4   N3 #3      C12    9   10    3    0     121.534    116.443      5.091      0.643      1.174
 N3   N4 #4      C5    10    9    3    0     109.979    109.548      0.431      0.006      1.365
 S1   C5 #5      N4    15    3    9    0     118.546    119.679     -1.133      0.029      1.036
 S1   C5 #5      S15   15    3   17    0     116.568    110.607      5.961      0.889      1.191
 N4   C5 #5      S15    9    3   17    0     124.823    117.902      6.921      1.034      1.035
 C2   C6 #6      C7     1   37   37    0     119.617    120.419     -0.802      0.011      0.803
 C2   C6 #6      C11    1   37   37    0     122.027    120.419      1.608      0.045      0.803
 C7   C6 #6      C11   37   37   37    0     118.349    119.977     -1.628      0.039      0.669
 C6   C7 #7      C8    37   37   37    0     120.765    119.977      0.788      0.009      0.669
 C6   C7 #7      H7    37   37    5    0     120.503    120.571     -0.068      0.000      0.563
 C8   C7 #7      H7    37   37    5    0     118.730    120.571     -1.841      0.042      0.563
 C7   C8 #8      C9    37   37   37    0     120.106    119.977      0.129      0.000      0.669
 C7   C8 #8      H8    37   37    5    0     119.955    120.571     -0.616      0.005      0.563
 C9   C8 #8      H8    37   37    5    0     119.939    120.571     -0.632      0.005      0.563
 C8   C9 #9      C10   37   37   37    0     119.939    119.977     -0.038      0.000      0.669
 C8   C9 #9      H9    37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C10  C9 #9      H9    37   37    5    0     120.035    120.571     -0.536      0.004      0.563
 C9   C10 #10    C11   37   37   37    0     120.090    119.977      0.113      0.000      0.669
 C9   C10 #10    H10   37   37    5    0     119.941    120.571     -0.630      0.005      0.563
 C11  C10 #10    H10   37   37    5    0     119.970    120.571     -0.601      0.004      0.563
 C6   C11 #11    C10   37   37   37    0     120.750    119.977      0.773      0.009      0.669
 C6   C11 #11    H11   37   37    5    0     120.652    120.571      0.081      0.000      0.563
 C10  C11 #11    H11   37   37    5    0     118.597    120.571     -1.974      0.049      0.563
 N3   C12 #12    C13   10    3    1    0     115.550    112.735      2.815      0.168      0.984
 N3   C12 #12    O14   10    3    7    0     123.145    127.152     -4.007      0.328      0.907
 C13  C12 #12    O14    1    3    7    0     121.294    124.410     -3.116      0.204      0.938
 C12  C13 #13    H131   3    1    5    0     109.953    108.385      1.568      0.035      0.650
 C12  C13 #13    H132   3    1    5    0     110.342    108.385      1.957      0.054      0.650
 C12  C13 #13    H133   3    1    5    0     109.359    108.385      0.974      0.013      0.650
 H131 C13 #13    H132   5    1    5    0     110.267    108.836      1.431      0.023      0.516
 H131 C13 #13    H133   5    1    5    0     108.717    108.836     -0.119      0.000      0.516
 H132 C13 #13    H133   5    1    5    0     108.159    108.836     -0.677      0.005      0.516
 C5   S15 #15    O16    3   17    7    0     106.289    103.431      2.858      0.266      1.513
 C5   S15 #15    C17    3   17    1    0      96.731     92.852      3.879      0.459      1.430
 O16  S15 #15    C17    7   17    1    0     107.511    107.104      0.407      0.005      1.408
 S15  C17 #17    H171  17    1    5    0     108.356    107.944      0.412      0.002      0.634
 S15  C17 #17    H172  17    1    5    0     109.911    107.944      1.967      0.053      0.634
 S15  C17 #17    H173  17    1    5    0     110.294    107.944      2.350      0.076      0.634
 H171 C17 #17    H172   5    1    5    0     108.820    108.836     -0.016      0.000      0.516
 H171 C17 #17    H173   5    1    5    0     108.969    108.836      0.133      0.000      0.516
 H172 C17 #17    H173   5    1    5    0     110.442    108.836      1.606      0.029      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.8665


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5     1   15    3    0      88.921     -8.405      0.017     -0.105      0.300
 C5   S1 #1      C2     3   15    1    0      88.921     -8.405     -0.011      0.067      0.300
 S1   C2 #2      N3    15    1   10    0     104.764     -5.738      0.017     -0.119      0.500
 N3   C2 #2      S1    10    1   15    0     104.764     -5.738      0.025     -0.108      0.300
 S1   C2 #2      C6    15    1   37    0     111.043      0.084      0.017      0.002      0.500
 C6   C2 #2      S1    37    1   15    0     111.043      0.084      0.032      0.002      0.300
 S1   C2 #2      H2    15    1    5    0     108.961     -0.648      0.017     -0.007      0.255
 H2   C2 #2      S1     5    1   15    0     108.961     -0.648      0.003      0.000      0.018
 N3   C2 #2      C6    10    1   37    0     113.407      2.984      0.025      0.056      0.300
 C6   C2 #2      N3    37    1   10    0     113.407      2.984      0.032      0.073      0.300
 N3   C2 #2      H2    10    1    5    0     107.829      0.183      0.025      0.003      0.261
 H2   C2 #2      N3     5    1   10    0     107.829      0.183      0.003      0.000      0.043
 C6   C2 #2      H2    37    1    5    0     110.583      1.092      0.032      0.026      0.287
 H2   C2 #2      C6     5    1   37    0     110.583      1.092      0.003      0.001      0.074
 C2   N3 #3      N4     1   10    9    0     117.047      0.042      0.025      0.001      0.300
 N4   N3 #3      C2     9   10    1    0     117.047      0.042      0.036      0.001      0.300
 C2   N3 #3      C12    1   10    3    0     121.030      1.430      0.025     -0.002     -0.021
 C12  N3 #3      C2     3   10    1    0     121.030      1.430      0.016      0.020      0.340
 N4   N3 #3      C12    9   10    3    0     121.534      5.091      0.036      0.140      0.300
 C12  N3 #3      N4     3   10    9    0     121.534      5.091      0.016      0.061      0.300
 N3   N4 #4      C5    10    9    3    0     109.979      0.431      0.036      0.012      0.300
 C5   N4 #4      N3     3    9   10    0     109.979      0.431      0.006      0.002      0.300
 S1   C5 #5      N4    15    3    9    0     118.546     -1.133     -0.011      0.015      0.500
 N4   C5 #5      S1     9    3   15    0     118.546     -1.133      0.006     -0.005      0.300
 S1   C5 #5      S15   15    3   17    0     116.568      5.961     -0.011     -0.080      0.500
 S15  C5 #5      S1    17    3   15    0     116.568      5.961     -0.017     -0.129      0.500
 N4   C5 #5      S15    9    3   17    0     124.823      6.921      0.006      0.031      0.300
 S15  C5 #5      N4    17    3    9    0     124.823      6.921     -0.017     -0.149      0.500
 C2   C6 #6      C7     1   37   37    0     119.617     -0.802      0.032     -0.032      0.485
 C7   C6 #6      C2    37   37    1    0     119.617     -0.802      0.031     -0.020      0.311
 C2   C6 #6      C11    1   37   37    0     122.027      1.608      0.032      0.064      0.485
 C11  C6 #6      C2    37   37    1    0     122.027      1.608      0.033      0.041      0.311
 C7   C6 #6      C11   37   37   37    0     118.349     -1.628      0.031      0.052     -0.411
 C11  C6 #6      C7    37   37   37    0     118.349     -1.628      0.033      0.055     -0.411
 C6   C7 #7      C8    37   37   37    0     120.765      0.788      0.031     -0.025     -0.411
 C8   C7 #7      C6    37   37   37    0     120.765      0.788      0.022     -0.018     -0.411
 C6   C7 #7      H7    37   37    5    0     120.503     -0.068      0.031     -0.001      0.250
 H7   C7 #7      C6     5   37   37    0     120.503     -0.068      0.004      0.000      0.279
 C8   C7 #7      H7    37   37    5    0     118.730     -1.841      0.022     -0.026      0.250
 H7   C7 #7      C8     5   37   37    0     118.730     -1.841      0.004     -0.006      0.279
 C7   C8 #8      C9    37   37   37    0     120.106      0.129      0.022     -0.003     -0.411
 C9   C8 #8      C7    37   37   37    0     120.106      0.129      0.019     -0.002     -0.411
 C7   C8 #8      H8    37   37    5    0     119.955     -0.616      0.022     -0.009      0.250
 H8   C8 #8      C7     5   37   37    0     119.955     -0.616      0.003     -0.001      0.279
 C9   C8 #8      H8    37   37    5    0     119.939     -0.632      0.019     -0.007      0.250
 H8   C8 #8      C9     5   37   37    0     119.939     -0.632      0.003     -0.001      0.279
 C8   C9 #9      C10   37   37   37    0     119.939     -0.038      0.019      0.001     -0.411
 C10  C9 #9      C8    37   37   37    0     119.939     -0.038      0.019      0.001     -0.411
 C8   C9 #9      H9    37   37    5    0     120.026     -0.545      0.019     -0.006      0.250
 H9   C9 #9      C8     5   37   37    0     120.026     -0.545      0.003     -0.001      0.279
 C10  C9 #9      H9    37   37    5    0     120.035     -0.536      0.019     -0.006      0.250
 H9   C9 #9      C10    5   37   37    0     120.035     -0.536      0.003     -0.001      0.279
 C9   C10 #10    C11   37   37   37    0     120.090      0.113      0.019     -0.002     -0.411
 C11  C10 #10    C9    37   37   37    0     120.090      0.113      0.022     -0.003     -0.411
 C9   C10 #10    H10   37   37    5    0     119.941     -0.630      0.019     -0.007      0.250
 H10  C10 #10    C9     5   37   37    0     119.941     -0.630      0.003     -0.001      0.279
 C11  C10 #10    H10   37   37    5    0     119.970     -0.601      0.022     -0.008      0.250
 H10  C10 #10    C11    5   37   37    0     119.970     -0.601      0.003     -0.001      0.279
 C6   C11 #11    C10   37   37   37    0     120.750      0.773      0.033     -0.026     -0.411
 C10  C11 #11    C6    37   37   37    0     120.750      0.773      0.022     -0.018     -0.411
 C6   C11 #11    H11   37   37    5    0     120.652      0.081      0.033      0.002      0.250
 H11  C11 #11    C6     5   37   37    0     120.652      0.081      0.004      0.000      0.279
 C10  C11 #11    H11   37   37    5    0     118.597     -1.974      0.022     -0.028      0.250
 H11  C11 #11    C10    5   37   37    0     118.597     -1.974      0.004     -0.005      0.279
 N3   C12 #12    C13   10    3    1    0     115.550      2.815      0.016      0.083      0.732
 C13  C12 #12    N3     1    3   10    0     115.550      2.815      0.016      0.025      0.223
 N3   C12 #12    O14   10    3    7    0     123.145     -4.007      0.016     -0.057      0.353
 O14  C12 #12    N3     7    3   10    0     123.145     -4.007      0.008     -0.066      0.771
 C13  C12 #12    O14    1    3    7    0     121.294     -3.116      0.016     -0.019      0.154
 O14  C12 #12    C13    7    3    1    0     121.294     -3.116      0.008     -0.057      0.856
 C12  C13 #13    H131   3    1    5    0     109.953      1.568      0.016      0.010      0.157
 H131 C13 #13    C12    5    1    3    0     109.953      1.568      0.000      0.000      0.115
 C12  C13 #13    H132   3    1    5    0     110.342      1.957      0.016      0.012      0.157
 H132 C13 #13    C12    5    1    3    0     110.342      1.957      0.001      0.000      0.115
 C12  C13 #13    H133   3    1    5    0     109.359      0.974      0.016      0.006      0.157
 H133 C13 #13    C12    5    1    3    0     109.359      0.974      0.001      0.000      0.115
 H131 C13 #13    H132   5    1    5    0     110.267      1.431      0.000      0.000      0.115
 H132 C13 #13    H131   5    1    5    0     110.267      1.431      0.001      0.000      0.115
 H131 C13 #13    H133   5    1    5    0     108.717     -0.119      0.000      0.000      0.115
 H133 C13 #13    H131   5    1    5    0     108.717     -0.119      0.001      0.000      0.115
 H132 C13 #13    H133   5    1    5    0     108.159     -0.677      0.001      0.000      0.115
 H133 C13 #13    H132   5    1    5    0     108.159     -0.677      0.001      0.000      0.115
 C5   S15 #15    O16    3   17    7    0     106.289      2.858     -0.017     -0.037      0.300
 O16  S15 #15    C5     7   17    3    0     106.289      2.858      0.002      0.005      0.300
 C5   S15 #15    C17    3   17    1    0      96.731      3.879     -0.017     -0.050      0.300
 C17  S15 #15    C5     1   17    3    0      96.731      3.879     -0.007     -0.022      0.300
 O16  S15 #15    C17    7   17    1    0     107.511      0.407      0.002      0.001      0.300
 C17  S15 #15    O16    1   17    7    0     107.511      0.407     -0.007     -0.002      0.300
 S15  C17 #17    H171  17    1    5    0     108.356      0.412     -0.007     -0.003      0.350
 H171 C17 #17    S15    5    1   17    0     108.356      0.412      0.000      0.000      0.050
 S15  C17 #17    H172  17    1    5    0     109.911      1.967     -0.007     -0.013      0.350
 H172 C17 #17    S15    5    1   17    0     109.911      1.967      0.000      0.000      0.050
 S15  C17 #17    H173  17    1    5    0     110.294      2.350     -0.007     -0.015      0.350
 H173 C17 #17    S15    5    1   17    0     110.294      2.350      0.000      0.000      0.050
 H171 C17 #17    H172   5    1    5    0     108.820     -0.016      0.000      0.000      0.115
 H172 C17 #17    H171   5    1    5    0     108.820     -0.016      0.000      0.000      0.115
 H171 C17 #17    H173   5    1    5    0     108.969      0.133      0.000      0.000      0.115
 H173 C17 #17    H171   5    1    5    0     108.969      0.133      0.000      0.000      0.115
 H172 C17 #17    H173   5    1    5    0     110.442      1.606      0.000      0.000      0.115
 H173 C17 #17    H172   5    1    5    0     110.442      1.606      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4435


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N3   N4   C12 #12        1 10  9  3        -6.046      -0.016     -0.020
 C2   N3   C12  N4 #4          1 10  3  9         6.285      -0.017     -0.020
 N4   N3   C12  C2 #2          9 10  3  1        -6.319      -0.018     -0.020
 S1   C5   N4   S15 #15       15  3  9 17         2.464       0.017      0.130
 S1   C5   S15  N4 #4         15  3 17  9        -2.420       0.017      0.130
 N4   C5   S15  S1 #1          9  3 17 15         2.637       0.020      0.130
 C2   C6   C7   C11 #11        1 37 37 37        -0.815       0.001      0.040
 C2   C6   C11  C7 #7          1 37 37 37         0.836       0.001      0.040
 C7   C6   C11  C2 #2         37 37 37  1        -0.805       0.001      0.040
 C6   C7   C8   H7 #19        37 37 37  5        -0.351       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.350       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37        -0.344       0.000      0.015
 C7   C8   C9   H8 #20        37 37 37  5        -0.083       0.000      0.015
 C7   C8   H8   C9 #9         37 37  5 37         0.082       0.000      0.015
 C9   C8   H8   C7 #7         37 37  5 37        -0.082       0.000      0.015
 C8   C9   C10  H9 #21        37 37 37  5         0.000       0.000      0.015
 C8   C9   H9   C10 #10       37 37  5 37         0.000       0.000      0.015
 C10  C9   H9   C8 #8         37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H10 #22       37 37 37  5         0.083       0.000      0.015
 C9   C10  H10  C11 #11       37 37  5 37        -0.083       0.000      0.015
 C11  C10  H10  C9 #9         37 37  5 37         0.083       0.000      0.015
 C6   C11  C10  H11 #23       37 37 37  5        -0.118       0.000      0.015
 C6   C11  H11  C10 #10       37 37  5 37         0.118       0.000      0.015
 C10  C11  H11  C6 #6         37 37  5 37        -0.116       0.000      0.015
 N3   C12  C13  O14 #14       10  3  1  7        -0.989       0.003      0.129
 N3   C12  O14  C13 #13       10  3  7  1         1.066       0.003      0.129
 C13  C12  O14  N3 #3          1  3  7 10        -1.044       0.003      0.129
 C5   S15  O16  C17 #17        3 17  7  1        68.473       0.000      0.000
 C5   S15  C17  O16 #16        3 17  1  7       -64.040       0.000      0.000
 O16  S15  C17  C5 #5          7 17  1  3        69.438       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0139


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      N3 #3      N4       15   1  10   9     5      -8.240     0.000   0.000   0.000   0.000
 S1   C2 #2      N3 #3      C12      15   1  10   3     0     164.699     0.152   0.000   0.000   1.000
 S1   C2 #2      C6 #6      C7       15   1  37  37     0    -106.776     0.177   0.000   0.000   0.200
 S1   C2 #2      C6 #6      C11      15   1  37  37     0      72.263     0.020   0.000   0.000   0.200
 S1   C5 #5      N4 #4      N3       15   3   9  10     0       2.776     0.038   0.000  16.000   0.000
 S1   C5 #5      S15 #15    O16      15   3  17   7     0     -52.804     0.903   0.000   1.423   0.000
 S1   C5 #5      S15 #15    C17      15   3  17   1     0    -163.299     0.118   0.000   1.423   0.000
 C2   S1 #1      C5 #5      N4        1  15   3   9     5      -6.523     0.018   0.000   1.423   0.000
 C2   S1 #1      C5 #5      S15       1  15   3  17     0     176.232     0.006   0.000   1.423   0.000
 C2   N3 #3      N4 #4      C5        1  10   9   3     5       4.068     0.030   0.000   6.000   0.000
 C2   N3 #3      C12 #12    C13       1  10   3   1     0     179.727     0.000   0.647   6.159   0.507
 C2   N3 #3      C12 #12    O14       1  10   3   7     0      -1.454    -0.462  -0.319   6.294  -0.147
 C2   C6 #6      C7 #7      C8        1  37  37  37     0     179.365     0.001   0.000   7.000   0.000
 C2   C6 #6      C7 #7      H7        1  37  37   5     0      -1.043     0.002   0.000   7.000   0.000
 C2   C6 #6      C11 #11    C10       1  37  37  37     0    -179.277     0.001   0.000   7.000   0.000
 C2   C6 #6      C11 #11    H11       1  37  37   5     0       0.586     0.001   0.000   7.000   0.000
 N3   C2 #2      S1 #1      C5       10   1  15   3     5       7.501     0.323   0.000   0.000   0.336
 N3   C2 #2      C6 #6      C7       10   1  37  37     0     135.573     0.169   0.000   0.000   0.200
 N3   C2 #2      C6 #6      C11      10   1  37  37     0     -45.388     0.028   0.000   0.000   0.200
 N3   N4 #4      C5 #5      S15      10   9   3  17     0     179.774     0.000   0.000  16.000   0.000
 N3   C12 #12    C13 #13    H131     10   3   1   5     0      67.640     0.312  -0.412   0.693   0.087
 N3   C12 #12    C13 #13    H132     10   3   1   5     0     -54.206     0.131  -0.412   0.693   0.087
 N3   C12 #12    C13 #13    H133     10   3   1   5     0    -173.059     0.011  -0.412   0.693   0.087
 N4   N3 #3      C2 #2      C6        9  10   1  37     0     113.006     0.290   0.000   0.000   0.300
 N4   N3 #3      C2 #2      H2        9  10   1   5     0    -124.199     0.296   0.000   0.000   0.300
 N4   N3 #3      C12 #12    C13       9  10   3   1     0      -7.653     0.106   0.000   6.000   0.000
 N4   N3 #3      C12 #12    O14       9  10   3   7     0     171.166     0.142   0.000   6.000   0.000
 N4   C5 #5      S15 #15    O16       9   3  17   7     0     130.144     0.832   0.000   1.423   0.000
 N4   C5 #5      S15 #15    C17       9   3  17   1     0      19.649     0.161   0.000   1.423   0.000
 C5   S1 #1      C2 #2      C6        3  15   1  37     0    -115.291     0.394   0.000   0.000   0.400
 C5   S1 #1      C2 #2      H2        3  15   1   5     0     122.672     0.398   0.000   0.000   0.400
 C5   N4 #4      N3 #3      C12       3   9  10   3     0    -168.833     0.225   0.000   6.000   0.000
 C5   S15 #15    C17 #17    H171      3  17   1   5     0     174.910     0.006   0.000   0.000   0.350
 C5   S15 #15    C17 #17    H172      3  17   1   5     0     -66.295     0.009   0.000   0.000   0.350
 C5   S15 #15    C17 #17    H173      3  17   1   5     0      55.710     0.004   0.000   0.000   0.350
 C6   C2 #2      N3 #3      C12      37   1  10   3     0     -74.054     0.129   0.000   0.000   1.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0      -0.194     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8       37  37  37   5     0     179.711     0.000   0.000   7.000   0.000
 C6   C11 #11    C10 #10    C9       37  37  37  37     0       0.064     0.000   0.000   7.000   0.000
 C6   C11 #11    C10 #10    H10      37  37  37   5     0     179.968     0.000   0.000   7.000   0.000
 C7   C6 #6      C2 #2      H2       37  37   1   5     0      14.312     0.313   0.000  -0.420   0.391
 C7   C6 #6      C11 #11    C10      37  37  37  37     0      -0.226     0.000   0.000   7.000   0.000
 C7   C6 #6      C11 #11    H11      37  37  37   5     0     179.636     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       0.025     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H9       37  37  37   5     0    -179.990     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      C11      37  37  37  37     0       0.291     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C11      37  37  37  37     0       0.039     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H10      37  37  37   5     0    -179.865     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H7       37  37  37   5     0    -179.793     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H11      37  37  37   5     0    -179.801     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H8       37  37  37   5     0    -179.880     0.000   0.000   7.000   0.000
 C11  C6 #6      C2 #2      H2       37  37   1   5     0    -166.650     0.023   0.000  -0.420   0.391
 C11  C6 #6      C7 #7      H7       37  37  37   5     0     179.883     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H9       37  37  37   5     0    -179.946     0.000   0.000   7.000   0.000
 C12  N3 #3      C2 #2      H2        3  10   1   5     0      48.741    -0.970  -2.099   1.363   0.021
 O14  C12 #12    C13 #13    H131      7   3   1   5     0    -111.203    -0.721   0.659  -1.407   0.308
 O14  C12 #12    C13 #13    H132      7   3   1   5     0     126.952    -0.469   0.659  -1.407   0.308
 O14  C12 #12    C13 #13    H133      7   3   1   5     0       8.098     0.922   0.659  -1.407   0.308
 O16  S15 #15    C17 #17    H171      7  17   1   5     0      65.436     0.004   0.000   0.000   0.212
 O16  S15 #15    C17 #17    H172      7  17   1   5     0    -175.769     0.003   0.000   0.000   0.212
 O16  S15 #15    C17 #17    H173      7  17   1   5     0     -53.764     0.006   0.000   0.000   0.212
 H7   C7 #7      C8 #8      H8        5  37  37   5     0       0.111     0.000   0.000   7.000   0.000
 H8   C8 #8      C9 #9      H9        5  37  37   5     0       0.106     0.000   0.000   7.000   0.000
 H9   C9 #9      C10 #10    H10       5  37  37   5     0       0.150     0.000   0.000   7.000   0.000
 H10  C10 #10    C11 #11    H11       5  37  37   5     0       0.103     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.0857


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    42.971    20.977    50.348   -29.372    19.246     2.748

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      N4 #4       3.472    0.056    0.397   -0.342    5.195  4.015  0.066 
 C6 #6      C5 #5       3.546    0.052    0.394   -0.341   -6.827  4.095  0.067 
 C7 #7      S1 #1       3.715    0.100    0.779   -0.678    3.681  4.286  0.134 
 C7 #7      N3 #3       3.665   -0.023    0.240   -0.263    2.998  4.055  0.068 
 C8 #8      S1 #1       4.879   -0.089    0.025   -0.114    3.749  4.286  0.134 
 C8 #8      C2 #2       3.819   -0.052    0.151   -0.203   -6.504  4.075  0.067 
 C9 #9      C2 #2       4.332   -0.059    0.030   -0.089   -7.657  4.075  0.067 
 C9 #9      C6 #6       2.814    3.707    5.482   -1.774    1.872  4.193  0.068 
 C10 #10    S1 #1       4.648   -0.110    0.047   -0.157    3.934  4.286  0.134 
 C10 #10    C2 #2       3.840   -0.055    0.141   -0.196   -6.469  4.075  0.067 
 C10 #10    N3 #3       4.356   -0.058    0.027   -0.085    3.370  4.055  0.068 
 C10 #10    C7 #7       2.788    4.052    5.933   -1.880    1.974  4.193  0.068 
 C11 #11    S1 #1       3.405    0.893    2.082   -1.190    4.011  4.286  0.134 
 C11 #11    N3 #3       3.011    1.203    2.135   -0.932    3.638  4.055  0.068 
 C11 #11    N4 #4       3.658   -0.031    0.213   -0.244    6.878  4.015  0.066 
 C11 #11    C5 #5       3.772   -0.041    0.188   -0.229   -8.954  4.095  0.067 
 C11 #11    C8 #8       2.788    4.058    5.940   -1.882    1.975  4.193  0.068 
 C12 #12    S1 #1       3.938   -0.103    0.290   -0.393  -13.183  4.198  0.129 
 C12 #12    C5 #5       3.493    0.025    0.345   -0.319   27.477  3.984  0.068 
 C12 #12    C6 #6       3.187    0.619    1.298   -0.680   -6.281  4.095  0.067 
 C12 #12    C7 #7       4.097   -0.067    0.067   -0.133   -6.835  4.095  0.067 
 C12 #12    C11 #11     3.691   -0.019    0.244   -0.263   -7.576  4.095  0.067 
 C13 #13    S1 #1       4.988   -0.068    0.013   -0.080   -1.492  4.180  0.128 
 C13 #13    C2 #2       3.821   -0.066    0.099   -0.165    2.644  3.938  0.068 
 C13 #13    N4 #4       2.770    1.897    3.094   -1.198   -2.758  3.867  0.069 
 C13 #13    C5 #5       4.052   -0.066    0.051   -0.117    3.393  3.961  0.068 
 C13 #13    C6 #6       4.530   -0.050    0.017   -0.066   -0.635  4.075  0.067 
 O14 #14    S1 #1       4.535   -0.080    0.025   -0.105   15.317  4.040  0.113 
 O14 #14    C2 #2       2.820    0.990    1.829   -0.839  -33.321  3.747  0.067 
 O14 #14    N4 #4       3.548   -0.069    0.105   -0.174   20.201  3.655  0.072 
 O14 #14    C6 #6       3.248    0.179    0.590   -0.411    8.236  3.916  0.061 
 O14 #14    C7 #7       3.745   -0.056    0.107   -0.163    7.482  3.916  0.061 
 O14 #14    C11 #11     3.971   -0.060    0.051   -0.111    7.061  3.916  0.061 
 S15 #15    C2 #2       4.240   -0.126    0.088   -0.214    8.232  4.111  0.131 
 S15 #15    N3 #3       3.933   -0.125    0.221   -0.346   -3.924  4.092  0.133 
 O16 #16    S1 #1       3.274    0.530    1.412   -0.881   13.898  4.040  0.113 
 O16 #16    N4 #4       3.729   -0.070    0.055   -0.126   16.873  3.655  0.072 
 C17 #17    S1 #1       4.324   -0.122    0.083   -0.205   -4.088  4.180  0.128 
 C17 #17    N3 #3       4.239   -0.058    0.025   -0.083   -4.466  3.914  0.070 
 C17 #17    N4 #4       2.877    1.200    2.140   -0.941   -8.431  3.867  0.069 
 H2 #18     N4 #4       3.152   -0.010    0.111   -0.121    0.000  3.489  0.031 
 H2 #18     C5 #5       3.262   -0.006    0.105   -0.111    0.000  3.633  0.027 
 H2 #18     C7 #7       2.620    0.999    1.534   -0.534    0.000  3.793  0.025 
 H2 #18     C8 #8       4.011   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H2 #18     C11 #11     3.447   -0.010    0.081   -0.092    0.000  3.793  0.025 
 H2 #18     C12 #12     2.677    0.536    0.932   -0.396    0.000  3.633  0.027 
 H2 #18     O14 #14     2.656    0.173    0.458   -0.285    0.000  3.280  0.036 
 H7 #19     S1 #1       3.894   -0.044    0.050   -0.094   -4.685  3.929  0.044 
 H7 #19     C2 #2       2.735    0.366    0.699   -0.332    9.036  3.599  0.028 
 H7 #19     C9 #9       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H7 #19     C10 #10     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #19     C11 #11     3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H7 #19     H2 #18      2.378    0.126    0.309   -0.183    0.000  2.970  0.022 
 H8 #20     C6 #6       3.418   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H8 #20     C10 #10     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #20     C11 #11     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H8 #20     H7 #19      2.462    0.064    0.210   -0.146    2.230  2.970  0.022 
 H9 #21     C6 #6       3.901   -0.024    0.017   -0.041   -1.809  3.793  0.025 
 H9 #21     C7 #7       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H9 #21     C11 #11     3.401   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H9 #21     H8 #20      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H10 #22    C6 #6       3.420   -0.007    0.090   -0.097   -1.545  3.793  0.025 
 H10 #22    C7 #7       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #22    C8 #8       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H10 #22    H9 #21      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H11 #23    S1 #1       3.347    0.065    0.318   -0.253   -5.441  3.929  0.044 
 H11 #23    C2 #2       2.789    0.277    0.570   -0.293    8.864  3.599  0.028 
 H11 #23    N3 #3       2.807    0.228    0.508   -0.279   -5.198  3.563  0.030 
 H11 #23    N4 #4       3.070    0.009    0.152   -0.143   -8.174  3.489  0.031 
 H11 #23    C5 #5       3.228    0.001    0.119   -0.119   10.440  3.633  0.027 
 H11 #23    C7 #7       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H11 #23    C8 #8       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #23    C9 #9       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H11 #23    C12 #12     3.596   -0.027    0.031   -0.059    7.774  3.633  0.027 
 H11 #23    H10 #22     2.460    0.065    0.212   -0.147    2.233  2.970  0.022 
 H131 #24   N3 #3       2.789    0.252    0.542   -0.291    0.000  3.563  0.030 
 H131 #24   N4 #4       2.776    0.204    0.478   -0.275    0.000  3.489  0.031 
 H131 #24   O14 #14     3.048   -0.026    0.091   -0.117    0.000  3.280  0.036 
 H132 #25   N3 #3       2.700    0.404    0.762   -0.358    0.000  3.563  0.030 
 H132 #25   N4 #4       2.698    0.317    0.647   -0.330    0.000  3.489  0.031 
 H132 #25   O14 #14     3.137   -0.033    0.064   -0.097    0.000  3.280  0.036 
 H133 #26   N3 #3       3.358   -0.025    0.063   -0.088    0.000  3.563  0.030 
 H133 #26   O14 #14     2.514    0.420    0.825   -0.406    0.000  3.280  0.036 
 H171 #27   C5 #5       3.672   -0.027    0.024   -0.051    0.000  3.633  0.027 
 H171 #27   O16 #16     2.943   -0.007    0.140   -0.147    0.000  3.280  0.036 
 H172 #28   N4 #4       2.729    0.267    0.574   -0.307    0.000  3.489  0.031 
 H172 #28   C5 #5       2.907    0.163    0.396   -0.233    0.000  3.633  0.027 
 H172 #28   O16 #16     3.600   -0.028    0.011   -0.039    0.000  3.280  0.036 
 H173 #29   S1 #1       4.371   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H173 #29   N4 #4       2.806    0.168    0.424   -0.256    0.000  3.489  0.031 
 H173 #29   C5 #5       2.810    0.280    0.570   -0.291    0.000  3.633  0.027 
 H173 #29   O16 #16     2.884    0.011    0.178   -0.167    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUXXAV

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    C2 #2         1    N3 #3        10    N4 #4         9
 C5 #5         3    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12       3
 C13 #13       1    O14 #14       7    S15 #15      17    O16 #16       7
 C17 #17       1    O18 #18       7    H2 #19        5    H11 #20       5
 H10 #21       5    H9 #22        5    H8 #23        5    H7 #24        5
 H131 #25      5    H132 #26      5    H133 #27      5    H171 #28      5
 H172 #29      5    H173 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    C2 #2       CR     N3 #3       NC=O   N4 #4       N=C 
 C5 #5       C=N    C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     C=ON
 C13 #13     CR     O14 #14     O=CN   S15 #15     S=O    O16 #16     O=S 
 C17 #17     CR     O18 #18     O=S    H2 #19      HC     H11 #20     HC  
 H10 #21     HC     H9 #22      HC     H8 #23      HC     H7 #24      HC  
 H131 #25    HC     H132 #26    HC     H133 #27    HC     H171 #28    HC  
 H172 #29    HC     H173 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.211    C2 #2      0.637    N3 #3     -0.298    N4 #4     -0.512
 C5 #5      0.642    C6 #6     -0.143    C7 #7     -0.150    C8 #8     -0.150
 C9 #9     -0.150    C10 #10   -0.150    C11 #11   -0.150    C12 #12    0.569
 C13 #13    0.061    O14 #14   -0.570    S15 #15    0.211    O16 #16   -0.500
 C17 #17    0.194    O18 #18   -0.500    H2 #19     0.000    H11 #20    0.150
 H10 #21    0.150    H9 #22     0.150    H8 #23     0.150    H7 #24     0.150
 H131 #25   0.000    H132 #26   0.000    H133 #27   0.000    H171 #28   0.000
 H172 #29   0.000    H173 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    N3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    O14 #14    0.000    S15 #15    0.000    O16 #16    0.000
 C17 #17    0.000    O18 #18    0.000    H2 #19     0.000    H11 #20    0.000
 H10 #21    0.000    H9 #22     0.000    H8 #23     0.000    H7 #24     0.000
 H131 #25   0.000    H132 #26   0.000    H133 #27   0.000    H171 #28   0.000
 H172 #29   0.000    H173 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     76.64426
 
 Bond Stretching          2.52112
 Angle Bending            3.46569
 Out-of-Plane Bending     0.00886
 Stretch-Bend             0.26308
 Bond Torsion
     Rotatable Bonds      4.06583
     Ring Bonds           4.36156
     Total Torsion        8.42739
 Nonbonded
     vdW Repulsion       50.02290
     vdW Attraction     -30.70542
     Net vdW             19.31747
 Electrostatic           42.64066
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         17    1     0      1.822    1.813    0.009     0.015     2.841
 S1 #1      C5 #5         17    3     0      1.808    1.808    0.000     0.000     2.888
 S1 #1      O18 #18       17    7     0      1.506    1.500    0.006     0.022     8.770
 C2 #2      N3 #3          1   10     0      1.457    1.436    0.021     0.146     4.664
 C2 #2      C6 #6          1   37     0      1.519    1.486    0.033     0.355     4.957
 C2 #2      H2 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 N3 #3      N4 #4         10    9     0      1.374    1.347    0.027     0.231     4.480
 N3 #3      C12 #12       10    3     0      1.386    1.369    0.017     0.118     5.829
 N4 #4      C5 #5          9    3     0      1.298    1.290    0.008     0.049    10.077
 C5 #5      S15 #15        3   17     0      1.810    1.808    0.002     0.001     2.888
 C6 #6      C7 #7         37   37     0      1.406    1.374    0.032     0.377     5.573
 C6 #6      C11 #11       37   37     0      1.406    1.374    0.032     0.391     5.573
 C7 #7      C8 #8         37   37     0      1.396    1.374    0.022     0.185     5.573
 C7 #7      H7 #24        37    5     0      1.089    1.084    0.005     0.010     5.306
 C8 #8      C9 #9         37   37     0      1.392    1.374    0.018     0.131     5.573
 C8 #8      H8 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #9      C10 #10       37   37     0      1.393    1.374    0.019     0.133     5.573
 C9 #9      H9 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #10    C11 #11       37   37     0      1.396    1.374    0.022     0.191     5.573
 C10 #10    H10 #21       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #11    H11 #20       37    5     0      1.088    1.084    0.004     0.007     5.306
 C12 #12    C13 #13        3    1     0      1.508    1.492    0.016     0.071     4.190
 C12 #12    O14 #14        3    7     0      1.230    1.222    0.008     0.065    12.950
 C13 #13    H131 #25       1    5     0      1.093    1.093    0.000     0.000     4.766
 C13 #13    H132 #26       1    5     0      1.093    1.093    0.000     0.000     4.766
 C13 #13    H133 #27       1    5     0      1.094    1.093    0.001     0.000     4.766
 S15 #15    O16 #16       17    7     0      1.502    1.500    0.002     0.003     8.770
 S15 #15    C17 #17       17    1     0      1.808    1.813   -0.005     0.005     2.841
 C17 #17    H171 #28       1    5     0      1.093    1.093    0.000     0.000     4.766
 C17 #17    H172 #29       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C17 #17    H173 #30       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.5211


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5     1   17    3    0      88.023     92.852     -4.829      0.756      1.430
 C2   S1 #1      O18    1   17    7    0     108.355    107.104      1.251      0.048      1.408
 C5   S1 #1      O18    3   17    7    0     104.269    103.431      0.838      0.023      1.513
 S1   C2 #2      N3    17    1   10    0     104.733    105.509     -0.776      0.017      1.269
 S1   C2 #2      C6    17    1   37    0     110.099    110.049      0.050      0.000      1.065
 S1   C2 #2      H2    17    1    5    0     108.609    107.944      0.665      0.006      0.634
 N3   C2 #2      C6    10    1   37    0     114.045    110.423      3.622      0.310      1.107
 N3   C2 #2      H2    10    1    5    0     108.496    107.646      0.850      0.012      0.740
 C6   C2 #2      H2    37    1    5    0     110.590    109.491      1.099      0.016      0.627
 C2   N3 #3      N4     1   10    9    0     118.236    117.005      1.231      0.037      1.132
 C2   N3 #3      C12    1   10    3    0     120.323    119.600      0.723      0.009      0.821
 N4   N3 #3      C12    9   10    3    0     121.418    116.443      4.975      0.615      1.174
 N3   N4 #4      C5    10    9    3    0     110.277    109.548      0.729      0.016      1.365
 S1   C5 #5      N4    17    3    9    0     116.623    117.902     -1.279      0.037      1.035
 S1   C5 #5      S15   17    3   17    0     125.311    123.528      1.783      0.065      0.939
 N4   C5 #5      S15    9    3   17    0     118.065    117.902      0.163      0.001      1.035
 C2   C6 #6      C7     1   37   37    0     119.260    120.419     -1.159      0.024      0.803
 C2   C6 #6      C11    1   37   37    0     122.323    120.419      1.904      0.063      0.803
 C7   C6 #6      C11   37   37   37    0     118.387    119.977     -1.590      0.038      0.669
 C6   C7 #7      C8    37   37   37    0     120.768    119.977      0.791      0.009      0.669
 C6   C7 #7      H7    37   37    5    0     120.578    120.571      0.007      0.000      0.563
 C8   C7 #7      H7    37   37    5    0     118.653    120.571     -1.918      0.046      0.563
 C7   C8 #8      C9    37   37   37    0     120.083    119.977      0.106      0.000      0.669
 C7   C8 #8      H8    37   37    5    0     119.985    120.571     -0.586      0.004      0.563
 C9   C8 #8      H8    37   37    5    0     119.933    120.571     -0.638      0.005      0.563
 C8   C9 #9      C10   37   37   37    0     119.944    119.977     -0.033      0.000      0.669
 C8   C9 #9      H9    37   37    5    0     120.012    120.571     -0.559      0.004      0.563
 C10  C9 #9      H9    37   37    5    0     120.044    120.571     -0.527      0.003      0.563
 C9   C10 #10    C11   37   37   37    0     120.135    119.977      0.158      0.000      0.669
 C9   C10 #10    H10   37   37    5    0     119.858    120.571     -0.713      0.006      0.563
 C11  C10 #10    H10   37   37    5    0     120.007    120.571     -0.564      0.004      0.563
 C6   C11 #11    C10   37   37   37    0     120.682    119.977      0.705      0.007      0.669
 C6   C11 #11    H11   37   37    5    0     121.034    120.571      0.463      0.003      0.563
 C10  C11 #11    H11   37   37    5    0     118.283    120.571     -2.288      0.066      0.563
 N3   C12 #12    C13   10    3    1    0     115.703    112.735      2.968      0.186      0.984
 N3   C12 #12    O14   10    3    7    0     122.931    127.152     -4.221      0.365      0.907
 C13  C12 #12    O14    1    3    7    0     121.362    124.410     -3.048      0.195      0.938
 C12  C13 #13    H131   3    1    5    0     110.209    108.385      1.824      0.047      0.650
 C12  C13 #13    H132   3    1    5    0     110.059    108.385      1.674      0.039      0.650
 C12  C13 #13    H133   3    1    5    0     109.367    108.385      0.982      0.014      0.650
 H131 C13 #13    H132   5    1    5    0     110.309    108.836      1.473      0.024      0.516
 H131 C13 #13    H133   5    1    5    0     108.298    108.836     -0.538      0.003      0.516
 H132 C13 #13    H133   5    1    5    0     108.554    108.836     -0.282      0.001      0.516
 C5   S15 #15    O16    3   17    7    0     105.119    103.431      1.688      0.093      1.513
 C5   S15 #15    C17    3   17    1    0      94.539     92.852      1.687      0.088      1.430
 O16  S15 #15    C17    7   17    1    0     107.471    107.104      0.367      0.004      1.408
 S15  C17 #17    H171  17    1    5    0     108.298    107.944      0.354      0.002      0.634
 S15  C17 #17    H172  17    1    5    0     110.423    107.944      2.479      0.084      0.634
 S15  C17 #17    H173  17    1    5    0     109.749    107.944      1.805      0.045      0.634
 H171 C17 #17    H172   5    1    5    0     108.907    108.836      0.071      0.000      0.516
 H171 C17 #17    H173   5    1    5    0     109.126    108.836      0.290      0.001      0.516
 H172 C17 #17    H173   5    1    5    0     110.296    108.836      1.460      0.024      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.4657


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5     1   17    3    0      88.023     -4.829      0.009     -0.032      0.300
 C5   S1 #1      C2     3   17    1    0      88.023     -4.829      0.000     -0.002      0.300
 C2   S1 #1      O18    1   17    7    0     108.355      1.251      0.009      0.008      0.300
 O18  S1 #1      C2     7   17    1    0     108.355      1.251      0.006      0.006      0.300
 C5   S1 #1      O18    3   17    7    0     104.269      0.838      0.000      0.000      0.300
 O18  S1 #1      C5     7   17    3    0     104.269      0.838      0.006      0.004      0.300
 S1   C2 #2      N3    17    1   10    0     104.733     -0.776      0.009     -0.009      0.500
 N3   C2 #2      S1    10    1   17    0     104.733     -0.776      0.021     -0.012      0.300
 S1   C2 #2      C6    17    1   37    0     110.099      0.050      0.009      0.001      0.500
 C6   C2 #2      S1    37    1   17    0     110.099      0.050      0.033      0.001      0.300
 S1   C2 #2      H2    17    1    5    0     108.609      0.665      0.009      0.005      0.350
 H2   C2 #2      S1     5    1   17    0     108.609      0.665      0.003      0.000      0.050
 N3   C2 #2      C6    10    1   37    0     114.045      3.622      0.021      0.058      0.300
 C6   C2 #2      N3    37    1   10    0     114.045      3.622      0.033      0.089      0.300
 N3   C2 #2      H2    10    1    5    0     108.496      0.850      0.021      0.012      0.261
 H2   C2 #2      N3     5    1   10    0     108.496      0.850      0.003      0.000      0.043
 C6   C2 #2      H2    37    1    5    0     110.590      1.099      0.033      0.026      0.287
 H2   C2 #2      C6     5    1   37    0     110.590      1.099      0.003      0.001      0.074
 C2   N3 #3      N4     1   10    9    0     118.236      1.231      0.021      0.020      0.300
 N4   N3 #3      C2     9   10    1    0     118.236      1.231      0.027      0.026      0.300
 C2   N3 #3      C12    1   10    3    0     120.323      0.723      0.021     -0.001     -0.021
 C12  N3 #3      C2     3   10    1    0     120.323      0.723      0.017      0.011      0.340
 N4   N3 #3      C12    9   10    3    0     121.418      4.975      0.027      0.103      0.300
 C12  N3 #3      N4     3   10    9    0     121.418      4.975      0.017      0.064      0.300
 N3   N4 #4      C5    10    9    3    0     110.277      0.729      0.027      0.015      0.300
 C5   N4 #4      N3     3    9   10    0     110.277      0.729      0.008      0.005      0.300
 S1   C5 #5      N4    17    3    9    0     116.623     -1.279      0.000     -0.001      0.500
 N4   C5 #5      S1     9    3   17    0     116.623     -1.279      0.008     -0.008      0.300
 S1   C5 #5      S15   17    3   17    0     125.311      1.783      0.000      0.001      0.500
 S15  C5 #5      S1    17    3   17    0     125.311      1.783      0.002      0.004      0.500
 N4   C5 #5      S15    9    3   17    0     118.065      0.163      0.008      0.001      0.300
 S15  C5 #5      N4    17    3    9    0     118.065      0.163      0.002      0.000      0.500
 C2   C6 #6      C7     1   37   37    0     119.260     -1.159      0.033     -0.046      0.485
 C7   C6 #6      C2    37   37    1    0     119.260     -1.159      0.032     -0.029      0.311
 C2   C6 #6      C11    1   37   37    0     122.323      1.904      0.033      0.076      0.485
 C11  C6 #6      C2    37   37    1    0     122.323      1.904      0.032      0.048      0.311
 C7   C6 #6      C11   37   37   37    0     118.387     -1.590      0.032      0.052     -0.411
 C11  C6 #6      C7    37   37   37    0     118.387     -1.590      0.032      0.053     -0.411
 C6   C7 #7      C8    37   37   37    0     120.768      0.791      0.032     -0.026     -0.411
 C8   C7 #7      C6    37   37   37    0     120.768      0.791      0.022     -0.018     -0.411
 C6   C7 #7      H7    37   37    5    0     120.578      0.007      0.032      0.000      0.250
 H7   C7 #7      C6     5   37   37    0     120.578      0.007      0.005      0.000      0.279
 C8   C7 #7      H7    37   37    5    0     118.653     -1.918      0.022     -0.026      0.250
 H7   C7 #7      C8     5   37   37    0     118.653     -1.918      0.005     -0.007      0.279
 C7   C8 #8      C9    37   37   37    0     120.083      0.106      0.022     -0.002     -0.411
 C9   C8 #8      C7    37   37   37    0     120.083      0.106      0.018     -0.002     -0.411
 C7   C8 #8      H8    37   37    5    0     119.985     -0.586      0.022     -0.008      0.250
 H8   C8 #8      C7     5   37   37    0     119.985     -0.586      0.003     -0.001      0.279
 C9   C8 #8      H8    37   37    5    0     119.933     -0.638      0.018     -0.007      0.250
 H8   C8 #8      C9     5   37   37    0     119.933     -0.638      0.003     -0.002      0.279
 C8   C9 #9      C10   37   37   37    0     119.944     -0.033      0.018      0.001     -0.411
 C10  C9 #9      C8    37   37   37    0     119.944     -0.033      0.019      0.001     -0.411
 C8   C9 #9      H9    37   37    5    0     120.012     -0.559      0.018     -0.006      0.250
 H9   C9 #9      C8     5   37   37    0     120.012     -0.559      0.003     -0.001      0.279
 C10  C9 #9      H9    37   37    5    0     120.044     -0.527      0.019     -0.006      0.250
 H9   C9 #9      C10    5   37   37    0     120.044     -0.527      0.003     -0.001      0.279
 C9   C10 #10    C11   37   37   37    0     120.135      0.158      0.019     -0.003     -0.411
 C11  C10 #10    C9    37   37   37    0     120.135      0.158      0.022     -0.004     -0.411
 C9   C10 #10    H10   37   37    5    0     119.858     -0.713      0.019     -0.008      0.250
 H10  C10 #10    C9     5   37   37    0     119.858     -0.713      0.003     -0.002      0.279
 C11  C10 #10    H10   37   37    5    0     120.007     -0.564      0.022     -0.008      0.250
 H10  C10 #10    C11    5   37   37    0     120.007     -0.564      0.003     -0.001      0.279
 C6   C11 #11    C10   37   37   37    0     120.682      0.705      0.032     -0.023     -0.411
 C10  C11 #11    C6    37   37   37    0     120.682      0.705      0.022     -0.016     -0.411
 C6   C11 #11    H11   37   37    5    0     121.034      0.463      0.032      0.009      0.250
 H11  C11 #11    C6     5   37   37    0     121.034      0.463      0.004      0.001      0.279
 C10  C11 #11    H11   37   37    5    0     118.283     -2.288      0.022     -0.032      0.250
 H11  C11 #11    C10    5   37   37    0     118.283     -2.288      0.004     -0.007      0.279
 N3   C12 #12    C13   10    3    1    0     115.703      2.968      0.017      0.093      0.732
 C13  C12 #12    N3     1    3   10    0     115.703      2.968      0.016      0.026      0.223
 N3   C12 #12    O14   10    3    7    0     122.931     -4.221      0.017     -0.064      0.353
 O14  C12 #12    N3     7    3   10    0     122.931     -4.221      0.008     -0.069      0.771
 C13  C12 #12    O14    1    3    7    0     121.362     -3.048      0.016     -0.018      0.154
 O14  C12 #12    C13    7    3    1    0     121.362     -3.048      0.008     -0.055      0.856
 C12  C13 #13    H131   3    1    5    0     110.209      1.824      0.016      0.011      0.157
 H131 C13 #13    C12    5    1    3    0     110.209      1.824      0.000      0.000      0.115
 C12  C13 #13    H132   3    1    5    0     110.059      1.674      0.016      0.010      0.157
 H132 C13 #13    C12    5    1    3    0     110.059      1.674      0.000      0.000      0.115
 C12  C13 #13    H133   3    1    5    0     109.367      0.982      0.016      0.006      0.157
 H133 C13 #13    C12    5    1    3    0     109.367      0.982      0.001      0.000      0.115
 H131 C13 #13    H132   5    1    5    0     110.309      1.473      0.000      0.000      0.115
 H132 C13 #13    H131   5    1    5    0     110.309      1.473      0.000      0.000      0.115
 H131 C13 #13    H133   5    1    5    0     108.298     -0.538      0.000      0.000      0.115
 H133 C13 #13    H131   5    1    5    0     108.298     -0.538      0.001      0.000      0.115
 H132 C13 #13    H133   5    1    5    0     108.554     -0.282      0.000      0.000      0.115
 H133 C13 #13    H132   5    1    5    0     108.554     -0.282      0.001      0.000      0.115
 C5   S15 #15    O16    3   17    7    0     105.119      1.688      0.002      0.002      0.300
 O16  S15 #15    C5     7   17    3    0     105.119      1.688      0.002      0.003      0.300
 C5   S15 #15    C17    3   17    1    0      94.539      1.687      0.002      0.002      0.300
 C17  S15 #15    C5     1   17    3    0      94.539      1.687     -0.005     -0.006      0.300
 O16  S15 #15    C17    7   17    1    0     107.471      0.367      0.002      0.001      0.300
 C17  S15 #15    O16    1   17    7    0     107.471      0.367     -0.005     -0.001      0.300
 S15  C17 #17    H171  17    1    5    0     108.298      0.354     -0.005     -0.002      0.350
 H171 C17 #17    S15    5    1   17    0     108.298      0.354      0.000      0.000      0.050
 S15  C17 #17    H172  17    1    5    0     110.423      2.479     -0.005     -0.011      0.350
 H172 C17 #17    S15    5    1   17    0     110.423      2.479     -0.001      0.000      0.050
 S15  C17 #17    H173  17    1    5    0     109.749      1.805     -0.005     -0.008      0.350
 H173 C17 #17    S15    5    1   17    0     109.749      1.805      0.000      0.000      0.050
 H171 C17 #17    H172   5    1    5    0     108.907      0.071      0.000      0.000      0.115
 H172 C17 #17    H171   5    1    5    0     108.907      0.071     -0.001      0.000      0.115
 H171 C17 #17    H173   5    1    5    0     109.126      0.290      0.000      0.000      0.115
 H173 C17 #17    H171   5    1    5    0     109.126      0.290      0.000      0.000      0.115
 H172 C17 #17    H173   5    1    5    0     110.296      1.460     -0.001     -0.001      0.115
 H173 C17 #17    H172   5    1    5    0     110.296      1.460      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2631


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   S1   C5   O18 #18        1 17  3  7        66.835       0.000      0.000
 C2   S1   O18  C5 #5          1 17  7  3       -75.485       0.000      0.000
 C5   S1   O18  C2 #2          3 17  7  1        71.456       0.000      0.000
 C2   N3   N4   C12 #12        1 10  9  3        -1.508      -0.001     -0.020
 C2   N3   C12  N4 #4          1 10  3  9         1.539      -0.001     -0.020
 N4   N3   C12  C2 #2          9 10  3  1        -1.557      -0.001     -0.020
 S1   C5   N4   S15 #15       17  3  9 17         0.232       0.000      0.130
 S1   C5   S15  N4 #4         17  3 17  9        -0.254       0.000      0.130
 N4   C5   S15  S1 #1          9  3 17 17         0.235       0.000      0.130
 C2   C6   C7   C11 #11        1 37 37 37        -1.727       0.003      0.040
 C2   C6   C11  C7 #7          1 37 37 37         1.783       0.003      0.040
 C7   C6   C11  C2 #2         37 37 37  1        -1.712       0.003      0.040
 C6   C7   C8   H7 #24        37 37 37  5        -0.308       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.308       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37        -0.302       0.000      0.015
 C7   C8   C9   H8 #23        37 37 37  5        -0.137       0.000      0.015
 C7   C8   H8   C9 #9         37 37  5 37         0.137       0.000      0.015
 C9   C8   H8   C7 #7         37 37  5 37        -0.137       0.000      0.015
 C8   C9   C10  H9 #22        37 37 37  5        -0.160       0.000      0.015
 C8   C9   H9   C10 #10       37 37  5 37         0.160       0.000      0.015
 C10  C9   H9   C8 #8         37 37  5 37        -0.160       0.000      0.015
 C9   C10  C11  H10 #21       37 37 37  5        -0.114       0.000      0.015
 C9   C10  H10  C11 #11       37 37  5 37         0.113       0.000      0.015
 C11  C10  H10  C9 #9         37 37  5 37        -0.114       0.000      0.015
 C6   C11  C10  H11 #20       37 37 37  5         0.307       0.000      0.015
 C6   C11  H11  C10 #10       37 37  5 37        -0.308       0.000      0.015
 C10  C11  H11  C6 #6         37 37  5 37         0.300       0.000      0.015
 N3   C12  C13  O14 #14       10  3  1  7        -0.593       0.001      0.129
 N3   C12  O14  C13 #13       10  3  7  1         0.637       0.001      0.129
 C13  C12  O14  N3 #3          1  3  7 10        -0.626       0.001      0.129
 C5   S15  O16  C17 #17        3 17  7  1       -70.022       0.000      0.000
 C5   S15  C17  O16 #16        3 17  1  7        65.526       0.000      0.000
 O16  S15  C17  C5 #5          7 17  1  3       -72.021       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0089


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      N3 #3      N4       17   1  10   9     5     -15.112     0.000   0.000   0.000   0.000
 S1   C2 #2      N3 #3      C12      17   1  10   3     0     163.141     0.182   0.000   0.000   1.000
 S1   C2 #2      C6 #6      C7       17   1  37  37     0     -97.764     0.140   0.000   0.000   0.200
 S1   C2 #2      C6 #6      C11      17   1  37  37     0      80.192     0.051   0.000   0.000   0.200
 S1   C5 #5      N4 #4      N3       17   3   9  10     0       2.270     0.025   0.000  16.000   0.000
 S1   C5 #5      S15 #15    O16      17   3  17   7     0     -32.742     0.416   0.000   1.423   0.000
 S1   C5 #5      S15 #15    C17      17   3  17   1     0      76.734     1.348   0.000   1.423   0.000
 C2   S1 #1      C5 #5      N4        1  17   3   9     5      -9.303     0.037   0.000   1.423   0.000
 C2   S1 #1      C5 #5      S15       1  17   3  17     0     170.982     0.035   0.000   1.423   0.000
 C2   N3 #3      N4 #4      C5        1  10   9   3     5       8.978     0.146   0.000   6.000   0.000
 C2   N3 #3      C12 #12    C13       1  10   3   1     0     178.890     0.003   0.647   6.159   0.507
 C2   N3 #3      C12 #12    O14       1  10   3   7     0      -1.817    -0.459  -0.319   6.294  -0.147
 C2   C6 #6      C7 #7      C8        1  37  37  37     0     178.422     0.005   0.000   7.000   0.000
 C2   C6 #6      C7 #7      H7        1  37  37   5     0      -1.936     0.008   0.000   7.000   0.000
 C2   C6 #6      C11 #11    C10       1  37  37  37     0    -178.338     0.006   0.000   7.000   0.000
 C2   C6 #6      C11 #11    H11       1  37  37   5     0       2.020     0.009   0.000   7.000   0.000
 N3   C2 #2      S1 #1      C5       10   1  17   3     5      12.264     0.000   0.000   0.000   0.000
 N3   C2 #2      S1 #1      O18      10   1  17   7     0     -92.118     0.194   0.000   0.000   0.350
 N3   C2 #2      C6 #6      C7       10   1  37  37     0     144.861     0.127   0.000   0.000   0.200
 N3   C2 #2      C6 #6      C11      10   1  37  37     0     -37.182     0.063   0.000   0.000   0.200
 N3   N4 #4      C5 #5      S15      10   9   3  17     0    -177.993     0.020   0.000  16.000   0.000
 N3   C12 #12    C13 #13    H131     10   3   1   5     0     -58.191     0.186  -0.412   0.693   0.087
 N3   C12 #12    C13 #13    H132     10   3   1   5     0      63.690     0.260  -0.412   0.693   0.087
 N3   C12 #12    C13 #13    H133     10   3   1   5     0    -177.139     0.002  -0.412   0.693   0.087
 N4   N3 #3      C2 #2      C6        9  10   1  37     0     105.313     0.258   0.000   0.000   0.300
 N4   N3 #3      C2 #2      H2        9  10   1   5     0    -130.954     0.276   0.000   0.000   0.300
 N4   N3 #3      C12 #12    C13       9  10   3   1     0      -2.914     0.016   0.000   6.000   0.000
 N4   N3 #3      C12 #12    O14       9  10   3   7     0     176.379     0.024   0.000   6.000   0.000
 N4   C5 #5      S1 #1      O18       9   3  17   7     0      99.139     1.387   0.000   1.423   0.000
 N4   C5 #5      S15 #15    O16       9   3  17   7     0     147.546     0.410   0.000   1.423   0.000
 N4   C5 #5      S15 #15    C17       9   3  17   1     0    -102.977     1.351   0.000   1.423   0.000
 C5   S1 #1      C2 #2      C6        3  17   1  37     0    -110.751     0.330   0.000   0.000   0.350
 C5   S1 #1      C2 #2      H2        3  17   1   5     0     128.027     0.335   0.000   0.000   0.350
 C5   N4 #4      N3 #3      C12       3   9  10   3     0    -169.254     0.209   0.000   6.000   0.000
 C5   S15 #15    C17 #17    H171      3  17   1   5     0     177.190     0.002   0.000   0.000   0.350
 C5   S15 #15    C17 #17    H172      3  17   1   5     0     -63.647     0.003   0.000   0.000   0.350
 C5   S15 #15    C17 #17    H173      3  17   1   5     0      58.152     0.001   0.000   0.000   0.350
 C6   C2 #2      S1 #1      O18      37   1  17   7     0     144.867     0.221   0.000   0.000   0.350
 C6   C2 #2      N3 #3      C12      37   1  10   3     0     -76.434     0.174   0.000   0.000   1.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0      -0.228     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8       37  37  37   5     0     179.614     0.000   0.000   7.000   0.000
 C6   C11 #11    C10 #10    C9       37  37  37  37     0       0.187     0.000   0.000   7.000   0.000
 C6   C11 #11    C10 #10    H10      37  37  37   5     0    -179.682     0.000   0.000   7.000   0.000
 C7   C6 #6      C2 #2      H2       37  37   1   5     0      22.266     0.212   0.000  -0.420   0.391
 C7   C6 #6      C11 #11    C10      37  37  37  37     0      -0.365     0.000   0.000   7.000   0.000
 C7   C6 #6      C11 #11    H11      37  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       0.040     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H9       37  37  37   5     0     179.856     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      C11      37  37  37  37     0       0.385     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C11      37  37  37  37     0      -0.020     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H10      37  37  37   5     0     179.848     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H7       37  37  37   5     0    -179.876     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H11      37  37  37   5     0     179.838     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H8       37  37  37   5     0    -179.801     0.000   0.000   7.000   0.000
 C11  C6 #6      C2 #2      H2       37  37   1   5     0    -159.778     0.050   0.000  -0.420   0.391
 C11  C6 #6      C7 #7      H7       37  37  37   5     0    -179.973     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H9       37  37  37   5     0    -179.836     0.000   0.000   7.000   0.000
 C12  N3 #3      C2 #2      H2        3  10   1   5     0      47.299    -1.023  -2.099   1.363   0.021
 O14  C12 #12    C13 #13    H131      7   3   1   5     0     122.504    -0.542   0.659  -1.407   0.308
 O14  C12 #12    C13 #13    H132      7   3   1   5     0    -115.616    -0.653   0.659  -1.407   0.308
 O14  C12 #12    C13 #13    H133      7   3   1   5     0       3.555     0.958   0.659  -1.407   0.308
 S15  C5 #5      S1 #1      O18      17   3  17   7     0     -80.576     1.385   0.000   1.423   0.000
 O16  S15 #15    C17 #17    H171      7  17   1   5     0     -75.396     0.033   0.000   0.000   0.212
 O16  S15 #15    C17 #17    H172      7  17   1   5     0      43.768     0.036   0.000   0.000   0.212
 O16  S15 #15    C17 #17    H173      7  17   1   5     0     165.566     0.029   0.000   0.000   0.212
 O18  S1 #1      C2 #2      H2        7  17   1   5     0      23.645     0.141   0.000   0.000   0.212
 H11  C11 #11    C10 #10    H10       5  37  37   5     0      -0.031     0.000   0.000   7.000   0.000
 H10  C10 #10    C9 #9      H9        5  37  37   5     0       0.033     0.000   0.000   7.000   0.000
 H9   C9 #9      C8 #8      H8        5  37  37   5     0       0.014     0.000   0.000   7.000   0.000
 H8   C8 #8      C7 #7      H7        5  37  37   5     0      -0.035     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.4274


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    66.024    19.317    50.023   -30.705    42.641     4.066

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      N4 #4       3.422    0.095    0.471   -0.376    5.270  4.015  0.066 
 C6 #6      C5 #5       3.512    0.078    0.442   -0.364   -6.442  4.095  0.067 
 C7 #7      S1 #1       3.608    0.182    0.935   -0.753   -2.150  4.225  0.135 
 C7 #7      N3 #3       3.712   -0.036    0.205   -0.242    2.960  4.055  0.068 
 C8 #8      S1 #1       4.781   -0.093    0.027   -0.120   -2.170  4.225  0.135 
 C8 #8      C2 #2       3.816   -0.052    0.152   -0.204   -6.156  4.075  0.067 
 C9 #9      C2 #2       4.331   -0.059    0.030   -0.089   -7.244  4.075  0.067 
 C9 #9      C6 #6       2.813    3.717    5.494   -1.777    1.872  4.193  0.068 
 C10 #10    S1 #1       4.678   -0.102    0.036   -0.138   -2.218  4.225  0.135 
 C10 #10    C2 #2       3.842   -0.055    0.140   -0.195   -6.116  4.075  0.067 
 C10 #10    N3 #3       4.342   -0.059    0.028   -0.087    3.381  4.055  0.068 
 C10 #10    C7 #7       2.787    4.065    5.949   -1.884    1.975  4.193  0.068 
 C11 #11    S1 #1       3.469    0.491    1.460   -0.969   -2.234  4.225  0.135 
 C11 #11    N3 #3       2.978    1.383    2.383   -1.001    3.678  4.055  0.068 
 C11 #11    N4 #4       3.553    0.008    0.302   -0.294    7.078  4.015  0.066 
 C11 #11    C5 #5       3.724   -0.029    0.220   -0.249   -8.474  4.095  0.067 
 C11 #11    C8 #8       2.789    4.046    5.924   -1.878    1.974  4.193  0.068 
 C12 #12    S1 #1       3.929   -0.117    0.249   -0.366    7.497  4.130  0.132 
 C12 #12    C5 #5       3.493    0.026    0.345   -0.319   25.680  3.984  0.068 
 C12 #12    C6 #6       3.206    0.565    1.219   -0.654   -6.245  4.095  0.067 
 C12 #12    C7 #7       4.212   -0.065    0.047   -0.111   -6.651  4.095  0.067 
 C12 #12    C11 #11     3.634    0.004    0.295   -0.292   -7.694  4.095  0.067 
 C13 #13    S1 #1       4.991   -0.063    0.010   -0.073    0.846  4.111  0.131 
 C13 #13    C2 #2       3.814   -0.065    0.102   -0.167    2.505  3.938  0.068 
 C13 #13    N4 #4       2.763    1.948    3.163   -1.216   -2.765  3.867  0.069 
 C13 #13    C5 #5       4.045   -0.066    0.052   -0.118    3.176  3.961  0.068 
 C13 #13    C6 #6       4.540   -0.049    0.016   -0.065   -0.633  4.075  0.067 
 C13 #13    C11 #11     4.657   -0.044    0.012   -0.055   -0.646  4.075  0.067 
 O14 #14    S1 #1       4.511   -0.079    0.022   -0.100   -8.735  3.959  0.118 
 O14 #14    C2 #2       2.800    1.086    1.964   -0.877  -31.734  3.747  0.067 
 O14 #14    N4 #4       3.541   -0.069    0.107   -0.176   20.239  3.655  0.072 
 O14 #14    C6 #6       3.275    0.147    0.536   -0.389    8.169  3.916  0.061 
 O14 #14    C7 #7       3.904   -0.061    0.063   -0.124    7.180  3.916  0.061 
 O14 #14    C11 #11     3.915   -0.061    0.061   -0.122    7.161  3.916  0.061 
 S15 #15    C2 #2       4.313   -0.121    0.071   -0.192    7.655  4.111  0.131 
 S15 #15    N3 #3       3.902   -0.120    0.244   -0.364   -3.955  4.092  0.133 
 S15 #15    C11 #11     5.094   -0.067    0.012   -0.079   -2.038  4.225  0.135 
 O16 #16    S1 #1       3.350    0.211    0.911   -0.701   -7.709  3.959  0.118 
 O16 #16    N4 #4       3.759   -0.069    0.050   -0.119   16.740  3.655  0.072 
 C17 #17    S1 #1       3.633    0.021    0.608   -0.587    2.755  4.111  0.131 
 C17 #17    N3 #3       4.529   -0.043    0.010   -0.054   -4.183  3.914  0.070 
 C17 #17    N4 #4       3.473   -0.015    0.264   -0.279   -7.004  3.867  0.069 
 O18 #18    N3 #3       3.360   -0.024    0.247   -0.270   10.886  3.717  0.070 
 O18 #18    N4 #4       3.412   -0.054    0.171   -0.225   18.417  3.655  0.072 
 O18 #18    C6 #6       3.918   -0.061    0.060   -0.121    4.503  3.916  0.061 
 O18 #18    S15 #15     3.743   -0.101    0.240   -0.341   -6.911  3.959  0.118 
 O18 #18    O16 #16     4.013   -0.049    0.012   -0.061   20.434  3.493  0.076 
 O18 #18    C17 #17     3.386   -0.022    0.235   -0.257   -9.350  3.747  0.067 
 H2 #19     N4 #4       3.198   -0.017    0.093   -0.110    0.000  3.489  0.031 
 H2 #19     C5 #5       3.333   -0.015    0.081   -0.096    0.000  3.633  0.027 
 H2 #19     C7 #7       2.635    0.944    1.460   -0.516    0.000  3.793  0.025 
 H2 #19     C8 #8       4.021   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H2 #19     C11 #11     3.436   -0.009    0.084   -0.094    0.000  3.793  0.025 
 H2 #19     C12 #12     2.664    0.568    0.976   -0.408    0.000  3.633  0.027 
 H2 #19     O14 #14     2.621    0.219    0.529   -0.310    0.000  3.280  0.036 
 H2 #19     O18 #18     2.721    0.106    0.350   -0.244    0.000  3.280  0.036 
 H11 #20    S1 #1       3.500   -0.022    0.151   -0.173    2.953  3.841  0.047 
 H11 #20    C2 #2       2.802    0.259    0.544   -0.285    8.347  3.599  0.028 
 H11 #20    N3 #3       2.730    0.345    0.679   -0.334   -5.340  3.563  0.030 
 H11 #20    N4 #4       2.936    0.064    0.255   -0.191   -8.540  3.489  0.031 
 H11 #20    C5 #5       3.215    0.004    0.125   -0.122    9.795  3.633  0.027 
 H11 #20    C7 #7       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H11 #20    C8 #8       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #20    C9 #9       3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H11 #20    C12 #12     3.445   -0.024    0.054   -0.078    8.108  3.633  0.027 
 H10 #21    C6 #6       3.419   -0.007    0.090   -0.097   -1.545  3.793  0.025 
 H10 #21    C7 #7       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #21    C8 #8       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H10 #21    H11 #20     2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H9 #22     C6 #6       3.900   -0.024    0.017   -0.041   -1.810  3.793  0.025 
 H9 #22     C7 #7       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H9 #22     C11 #11     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H9 #22     H10 #21     2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H8 #23     C6 #6       3.419   -0.007    0.090   -0.097   -1.545  3.793  0.025 
 H8 #23     C10 #10     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #23     C11 #11     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H8 #23     H9 #22      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H7 #24     S1 #1       3.736   -0.046    0.067   -0.113    2.770  3.841  0.047 
 H7 #24     C2 #2       2.730    0.376    0.712   -0.336    8.562  3.599  0.028 
 H7 #24     C9 #9       3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H7 #24     C10 #10     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #24     C11 #11     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H7 #24     H2 #19      2.406    0.102    0.271   -0.169    0.000  2.970  0.022 
 H7 #24     H8 #23      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H131 #25   N3 #3       2.728    0.349    0.684   -0.335    0.000  3.563  0.030 
 H131 #25   N4 #4       2.714    0.290    0.608   -0.317    0.000  3.489  0.031 
 H131 #25   O14 #14     3.114   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H132 #26   N3 #3       2.765    0.287    0.595   -0.307    0.000  3.563  0.030 
 H132 #26   N4 #4       2.749    0.238    0.531   -0.292    0.000  3.489  0.031 
 H132 #26   O14 #14     3.075   -0.029    0.082   -0.110    0.000  3.280  0.036 
 H133 #27   N3 #3       3.363   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H133 #27   O14 #14     2.512    0.425    0.832   -0.408    0.000  3.280  0.036 
 H171 #28   C5 #5       3.652   -0.027    0.026   -0.053    0.000  3.633  0.027 
 H171 #28   O16 #16     3.025   -0.023    0.100   -0.123    0.000  3.280  0.036 
 H172 #29   S1 #1       3.231    0.099    0.391   -0.292    0.000  3.841  0.047 
 H172 #29   C5 #5       2.847    0.230    0.497   -0.267    0.000  3.633  0.027 
 H172 #29   O16 #16     2.820    0.038    0.232   -0.193    0.000  3.280  0.036 
 H172 #29   O18 #18     2.694    0.131    0.390   -0.260    0.000  3.280  0.036 
 H173 #30   S1 #1       3.877   -0.047    0.042   -0.089    0.000  3.841  0.047 
 H173 #30   N4 #4       3.221   -0.020    0.085   -0.105    0.000  3.489  0.031 
 H173 #30   C5 #5       2.782    0.322    0.632   -0.309    0.000  3.633  0.027 
 H173 #30   O16 #16     3.588   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H173 #30   O18 #18     3.496   -0.032    0.016   -0.048    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUYNOA

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           9
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           9
 SUBRING  2 has  2 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    O2 #2         6    C3 #3         1    N4 #4         8
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         1
 N9 #9         8    C10 #10       1    C11 #11       1    C31 #12       1
 N41 #13       8    C51 #14       1    C71 #15       1    N91 #16       8
 H411 #17     23    H412 #18     23    H911 #19     23    H912 #20     23
 H61 #21       5    H62 #22       5    H81 #23       5    H82 #24       5
 H101 #25      5    H102 #26      5    H111 #27      5    H112 #28      5
 H113 #29      5    H311 #30      5    H312 #31      5    H313 #32      5
 H711 #33      5    H712 #34      5    H713 #35      5    H511 #36      5
 H512 #37      5    H513 #38      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     O2 #2       OR     C3 #3       CR     N4 #4       NR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       CR  
 N9 #9       NR     C10 #10     CR     C11 #11     CR     C31 #12     CR  
 N41 #13     NR     C51 #14     CR     C71 #15     CR     N91 #16     NR  
 H411 #17    HNR    H412 #18    HNR    H911 #19    HNR    H912 #20    HNR 
 H61 #21     HC     H62 #22     HC     H81 #23     HC     H82 #24     HC  
 H101 #25    HC     H102 #26    HC     H111 #27    HC     H112 #28    HC  
 H113 #29    HC     H311 #30    HC     H312 #31    HC     H313 #32    HC  
 H711 #33    HC     H712 #34    HC     H713 #35    HC     H511 #36    HC  
 H512 #37    HC     H513 #38    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.550    O2 #2     -0.560    C3 #3      0.550    N4 #4     -0.540
 C5 #5      0.540    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N9 #9     -0.540    C10 #10    0.000    C11 #11    0.000    C31 #12    0.000
 N41 #13   -0.720    C51 #14    0.000    C71 #15    0.000    N91 #16   -0.720
 H411 #17   0.360    H412 #18   0.360    H911 #19   0.360    H912 #20   0.360
 H61 #21    0.000    H62 #22    0.000    H81 #23    0.000    H82 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H111 #27   0.000    H112 #28   0.000
 H113 #29   0.000    H311 #30   0.000    H312 #31   0.000    H313 #32   0.000
 H711 #33   0.000    H712 #34   0.000    H713 #35   0.000    H511 #36   0.000
 H512 #37   0.000    H513 #38   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C31 #12    0.000
 N41 #13    0.000    C51 #14    0.000    C71 #15    0.000    N91 #16    0.000
 H411 #17   0.000    H412 #18   0.000    H911 #19   0.000    H912 #20   0.000
 H61 #21    0.000    H62 #22    0.000    H81 #23    0.000    H82 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H111 #27   0.000    H112 #28   0.000
 H113 #29   0.000    H311 #30   0.000    H312 #31   0.000    H313 #32   0.000
 H711 #33   0.000    H712 #34   0.000    H713 #35   0.000    H511 #36   0.000
 H512 #37   0.000    H513 #38   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.17564
 
 Bond Stretching          7.43467
 Angle Bending            7.98206
 Out-of-Plane Bending     0.00000
 Stretch-Bend             2.43952
 Bond Torsion
     Rotatable Bonds     -9.08865
     Ring Bonds          -5.53462
     Total Torsion      -14.62326
 Nonbonded
     vdW Repulsion      100.39430
     vdW Attraction     -55.65227
     Net vdW             44.74202
 Electrostatic           18.20063
 
     RMS gradient =  1.16E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O2 #2          1    6     0      1.432    1.418    0.014     0.065     5.047
 C1 #1      C8 #8          1    1     0      1.545    1.508    0.037     0.382     4.258
 C1 #1      N9 #9          1    8     0      1.487    1.451    0.036     0.448     5.084
 C1 #1      C11 #11        1    1     0      1.541    1.508    0.033     0.304     4.258
 O2 #2      C3 #3          6    1     0      1.439    1.418    0.021     0.154     5.047
 C3 #3      N4 #4          1    8     0      1.485    1.451    0.034     0.385     5.084
 C3 #3      C10 #10        1    1     0      1.547    1.508    0.039     0.435     4.258
 C3 #3      C31 #12        1    1     0      1.537    1.508    0.029     0.251     4.258
 N4 #4      C5 #5          8    1     0      1.496    1.451    0.045     0.685     5.084
 N4 #4      N41 #13        8    8     0      1.469    1.420    0.049     0.520     3.264
 C5 #5      C6 #6          1    1     0      1.558    1.508    0.050     0.692     4.258
 C5 #5      N9 #9          1    8     0      1.499    1.451    0.048     0.776     5.084
 C5 #5      C51 #14        1    1     0      1.548    1.508    0.040     0.445     4.258
 C6 #6      C7 #7          1    1     0      1.536    1.508    0.028     0.231     4.258
 C6 #6      H61 #21        1    5     0      1.099    1.093    0.006     0.014     4.766
 C6 #6      H62 #22        1    5     0      1.099    1.093    0.006     0.013     4.766
 C7 #7      C8 #8          1    1     0      1.531    1.508    0.023     0.153     4.258
 C7 #7      C10 #10        1    1     0      1.536    1.508    0.028     0.234     4.258
 C7 #7      C71 #15        1    1     0      1.528    1.508    0.020     0.115     4.258
 C8 #8      H81 #23        1    5     0      1.098    1.093    0.005     0.009     4.766
 C8 #8      H82 #24        1    5     0      1.099    1.093    0.006     0.011     4.766
 N9 #9      N91 #16        8    8     0      1.488    1.420    0.068     0.958     3.264
 C10 #10    H101 #25       1    5     0      1.098    1.093    0.005     0.010     4.766
 C10 #10    H102 #26       1    5     0      1.099    1.093    0.006     0.011     4.766
 C11 #11    H111 #27       1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #11    H112 #28       1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #11    H113 #29       1    5     0      1.097    1.093    0.004     0.005     4.766
 C31 #12    H311 #30       1    5     0      1.095    1.093    0.002     0.002     4.766
 C31 #12    H312 #31       1    5     0      1.097    1.093    0.004     0.005     4.766
 C31 #12    H313 #32       1    5     0      1.096    1.093    0.003     0.003     4.766
 N41 #13    H411 #17       8   23     0      1.022    1.019    0.003     0.004     6.490
 N41 #13    H412 #18       8   23     0      1.027    1.019    0.008     0.032     6.490
 C51 #14    H511 #36       1    5     0      1.097    1.093    0.004     0.005     4.766
 C51 #14    H512 #37       1    5     0      1.095    1.093    0.002     0.002     4.766
 C51 #14    H513 #38       1    5     0      1.097    1.093    0.004     0.005     4.766
 C71 #15    H711 #33       1    5     0      1.095    1.093    0.002     0.002     4.766
 C71 #15    H712 #34       1    5     0      1.096    1.093    0.003     0.002     4.766
 C71 #15    H713 #35       1    5     0      1.096    1.093    0.003     0.002     4.766
 N91 #16    H911 #19       8   23     0      1.023    1.019    0.004     0.009     6.490
 N91 #16    H912 #20       8   23     0      1.030    1.019    0.011     0.052     6.490

      TOTAL BOND STRAIN ENERGY =     7.4347


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   C1 #1      C8     6    1    1    0     110.153    108.133      2.020      0.087      0.992
 O2   C1 #1      N9     6    1    8    0     110.353    112.223     -1.870      0.104      1.333
 O2   C1 #1      C11    6    1    1    0     107.325    108.133     -0.808      0.014      0.992
 C8   C1 #1      N9     1    1    8    0     110.183    108.290      1.893      0.060      0.777
 C8   C1 #1      C11    1    1    1    0     106.887    109.608     -2.721      0.141      0.851
 N9   C1 #1      C11    8    1    1    0     111.846    108.290      3.556      0.210      0.777
 C1   O2 #2      C3     1    6    1    0     111.882    106.926      4.956      0.622      1.197
 O2   C3 #3      N4     6    1    8    0     112.575    112.223      0.352      0.004      1.333
 O2   C3 #3      C10    6    1    1    0     109.340    108.133      1.207      0.031      0.992
 O2   C3 #3      C31    6    1    1    0     107.115    108.133     -1.018      0.023      0.992
 N4   C3 #3      C10    8    1    1    0     107.694    108.290     -0.596      0.006      0.777
 N4   C3 #3      C31    8    1    1    0     112.307    108.290      4.017      0.267      0.777
 C10  C3 #3      C31    1    1    1    0     107.685    109.608     -1.923      0.070      0.851
 C3   N4 #4      C5     1    8    1    0     109.073    107.018      2.055      0.099      1.090
 C3   N4 #4      N41    1    8    8    0     111.899    105.708      6.191      1.083      1.347
 C5   N4 #4      N41    1    8    8    0     112.605    105.708      6.897      1.337      1.347
 N4   C5 #5      C6     8    1    1    0     106.677    108.290     -1.613      0.045      0.777
 N4   C5 #5      N9     8    1    8    0     112.334    110.856      1.478      0.057      1.203
 N4   C5 #5      C51    8    1    1    0     112.189    108.290      3.899      0.252      0.777
 C6   C5 #5      N9     1    1    8    0     108.602    108.290      0.312      0.002      0.777
 C6   C5 #5      C51    1    1    1    0     105.769    109.608     -3.839      0.282      0.851
 N9   C5 #5      C51    8    1    1    0     110.899    108.290      2.609      0.114      0.777
 C5   C6 #6      C7     1    1    1    0     110.725    109.608      1.117      0.023      0.851
 C5   C6 #6      H61    1    1    5    0     110.078    110.549     -0.471      0.003      0.636
 C5   C6 #6      H62    1    1    5    0     110.099    110.549     -0.450      0.003      0.636
 C7   C6 #6      H61    1    1    5    0     109.734    110.549     -0.815      0.009      0.636
 C7   C6 #6      H62    1    1    5    0     109.839    110.549     -0.710      0.007      0.636
 H61  C6 #6      H62    5    1    5    0     106.268    108.836     -2.568      0.076      0.516
 C6   C7 #7      C8     1    1    1    0     107.341    109.608     -2.267      0.097      0.851
 C6   C7 #7      C10    1    1    1    0     108.482    109.608     -1.126      0.024      0.851
 C6   C7 #7      C71    1    1    1    0     111.227    109.608      1.619      0.048      0.851
 C8   C7 #7      C10    1    1    1    0     107.067    109.608     -2.541      0.123      0.851
 C8   C7 #7      C71    1    1    1    0     111.302    109.608      1.694      0.053      0.851
 C10  C7 #7      C71    1    1    1    0     111.233    109.608      1.625      0.049      0.851
 C1   C8 #8      C7     1    1    1    0     109.336    109.608     -0.272      0.001      0.851
 C1   C8 #8      H81    1    1    5    0     110.641    110.549      0.092      0.000      0.636
 C1   C8 #8      H82    1    1    5    0     109.944    110.549     -0.605      0.005      0.636
 C7   C8 #8      H81    1    1    5    0     110.739    110.549      0.190      0.001      0.636
 C7   C8 #8      H82    1    1    5    0     109.070    110.549     -1.479      0.031      0.636
 H81  C8 #8      H82    5    1    5    0     107.073    108.836     -1.763      0.036      0.516
 C1   N9 #9      C5     1    8    1    0     108.527    107.018      1.509      0.054      1.090
 C1   N9 #9      N91    1    8    8    0     110.504    105.708      4.796      0.657      1.347
 C5   N9 #9      N91    1    8    8    0     111.677    105.708      5.969      1.008      1.347
 C3   C10 #10    C7     1    1    1    0     109.394    109.608     -0.214      0.001      0.851
 C3   C10 #10    H101   1    1    5    0     110.678    110.549      0.129      0.000      0.636
 C3   C10 #10    H102   1    1    5    0     109.912    110.549     -0.637      0.006      0.636
 C7   C10 #10    H101   1    1    5    0     110.587    110.549      0.038      0.000      0.636
 C7   C10 #10    H102   1    1    5    0     109.142    110.549     -1.407      0.028      0.636
 H101 C10 #10    H102   5    1    5    0     107.090    108.836     -1.746      0.035      0.516
 C1   C11 #11    H111   1    1    5    0     111.704    110.549      1.155      0.018      0.636
 C1   C11 #11    H112   1    1    5    0     112.235    110.549      1.686      0.039      0.636
 C1   C11 #11    H113   1    1    5    0     110.482    110.549     -0.067      0.000      0.636
 H111 C11 #11    H112   5    1    5    0     108.746    108.836     -0.090      0.000      0.516
 H111 C11 #11    H113   5    1    5    0     108.104    108.836     -0.732      0.006      0.516
 H112 C11 #11    H113   5    1    5    0     105.292    108.836     -3.544      0.146      0.516
 C3   C31 #12    H311   1    1    5    0     111.854    110.549      1.305      0.024      0.636
 C3   C31 #12    H312   1    1    5    0     110.517    110.549     -0.032      0.000      0.636
 C3   C31 #12    H313   1    1    5    0     111.727    110.549      1.178      0.019      0.636
 H311 C31 #12    H312   5    1    5    0     108.106    108.836     -0.730      0.006      0.516
 H311 C31 #12    H313   5    1    5    0     108.811    108.836     -0.025      0.000      0.516
 H312 C31 #12    H313   5    1    5    0     105.568    108.836     -3.268      0.124      0.516
 N4   N41 #13    H411   8    8   23    0     109.550    108.917      0.633      0.007      0.792
 N4   N41 #13    H412   8    8   23    0     108.349    108.917     -0.568      0.006      0.792
 H411 N41 #13    H412  23    8   23    0     104.346    105.998     -1.652      0.036      0.595
 C5   C51 #14    H511   1    1    5    0     110.936    110.549      0.387      0.002      0.636
 C5   C51 #14    H512   1    1    5    0     113.168    110.549      2.619      0.094      0.636
 C5   C51 #14    H513   1    1    5    0     110.889    110.549      0.340      0.002      0.636
 H511 C51 #14    H512   5    1    5    0     107.204    108.836     -1.632      0.030      0.516
 H511 C51 #14    H513   5    1    5    0     107.348    108.836     -1.488      0.025      0.516
 H512 C51 #14    H513   5    1    5    0     107.015    108.836     -1.821      0.038      0.516
 C7   C71 #15    H711   1    1    5    0     111.104    110.549      0.555      0.004      0.636
 C7   C71 #15    H712   1    1    5    0     111.147    110.549      0.598      0.005      0.636
 C7   C71 #15    H713   1    1    5    0     111.170    110.549      0.621      0.005      0.636
 H711 C71 #15    H712   5    1    5    0     107.765    108.836     -1.071      0.013      0.516
 H711 C71 #15    H713   5    1    5    0     107.753    108.836     -1.083      0.013      0.516
 H712 C71 #15    H713   5    1    5    0     107.737    108.836     -1.099      0.014      0.516
 N9   N91 #16    H911   8    8   23    0     109.146    108.917      0.229      0.001      0.792
 N9   N91 #16    H912   8    8   23    0     108.520    108.917     -0.397      0.003      0.792
 H911 N91 #16    H912  23    8   23    0     104.920    105.998     -1.078      0.015      0.595

     TOTAL ANGLE STRAIN ENERGY =     7.9821


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   C1 #1      C8     6    1    1    0     110.153      2.020      0.014      0.029      0.417
 C8   C1 #1      O2     1    1    6    0     110.153      2.020      0.037      0.032      0.173
 O2   C1 #1      N9     6    1    8    0     110.353     -1.870      0.014     -0.019      0.300
 N9   C1 #1      O2     8    1    6    0     110.353     -1.870      0.036     -0.051      0.300
 O2   C1 #1      C11    6    1    1    0     107.325     -0.808      0.014     -0.011      0.417
 C11  C1 #1      O2     1    1    6    0     107.325     -0.808      0.033     -0.011      0.173
 C8   C1 #1      N9     1    1    8    0     110.183      1.893      0.037      0.024      0.136
 N9   C1 #1      C8     8    1    1    0     110.183      1.893      0.036      0.049      0.282
 C8   C1 #1      C11    1    1    1    0     106.887     -2.721      0.037     -0.052      0.206
 C11  C1 #1      C8     1    1    1    0     106.887     -2.721      0.033     -0.046      0.206
 N9   C1 #1      C11    8    1    1    0     111.846      3.556      0.036      0.091      0.282
 C11  C1 #1      N9     1    1    8    0     111.846      3.556      0.033      0.040      0.136
 C1   O2 #2      C3     1    6    1    0     111.882      4.956      0.014      0.052      0.309
 C3   O2 #2      C1     1    6    1    0     111.882      4.956      0.021      0.081      0.309
 O2   C3 #3      N4     6    1    8    0     112.575      0.352      0.021      0.006      0.300
 N4   C3 #3      O2     8    1    6    0     112.575      0.352      0.034      0.009      0.300
 O2   C3 #3      C10    6    1    1    0     109.340      1.207      0.021      0.027      0.417
 C10  C3 #3      O2     1    1    6    0     109.340      1.207      0.039      0.021      0.173
 O2   C3 #3      C31    6    1    1    0     107.115     -1.018      0.021     -0.022      0.417
 C31  C3 #3      O2     1    1    6    0     107.115     -1.018      0.029     -0.013      0.173
 N4   C3 #3      C10    8    1    1    0     107.694     -0.596      0.034     -0.014      0.282
 C10  C3 #3      N4     1    1    8    0     107.694     -0.596      0.039     -0.008      0.136
 N4   C3 #3      C31    8    1    1    0     112.307      4.017      0.034      0.095      0.282
 C31  C3 #3      N4     1    1    8    0     112.307      4.017      0.029      0.040      0.136
 C10  C3 #3      C31    1    1    1    0     107.685     -1.923      0.039     -0.039      0.206
 C31  C3 #3      C10    1    1    1    0     107.685     -1.923      0.029     -0.029      0.206
 C3   N4 #4      C5     1    8    1    0     109.073      2.055      0.034      0.054      0.312
 C5   N4 #4      C3     1    8    1    0     109.073      2.055      0.045      0.073      0.312
 C3   N4 #4      N41    1    8    8    0     111.899      6.191      0.034      0.157      0.300
 N41  N4 #4      C3     8    8    1    0     111.899      6.191      0.049      0.230      0.300
 C5   N4 #4      N41    1    8    8    0     112.605      6.897      0.045      0.235      0.300
 N41  N4 #4      C5     8    8    1    0     112.605      6.897      0.049      0.257      0.300
 N4   C5 #5      C6     8    1    1    0     106.677     -1.613      0.045     -0.052      0.282
 C6   C5 #5      N4     1    1    8    0     106.677     -1.613      0.050     -0.028      0.136
 N4   C5 #5      N9     8    1    8    0     112.334      1.478      0.045      0.050      0.300
 N9   C5 #5      N4     8    1    8    0     112.334      1.478      0.048      0.054      0.300
 N4   C5 #5      C51    8    1    1    0     112.189      3.899      0.045      0.125      0.282
 C51  C5 #5      N4     1    1    8    0     112.189      3.899      0.040      0.053      0.136
 C6   C5 #5      N9     1    1    8    0     108.602      0.312      0.050      0.005      0.136
 N9   C5 #5      C6     8    1    1    0     108.602      0.312      0.048      0.011      0.282
 C6   C5 #5      C51    1    1    1    0     105.769     -3.839      0.050     -0.099      0.206
 C51  C5 #5      C6     1    1    1    0     105.769     -3.839      0.040     -0.079      0.206
 N9   C5 #5      C51    8    1    1    0     110.899      2.609      0.048      0.089      0.282
 C51  C5 #5      N9     1    1    8    0     110.899      2.609      0.040      0.035      0.136
 C5   C6 #6      C7     1    1    1    0     110.725      1.117      0.050      0.029      0.206
 C7   C6 #6      C5     1    1    1    0     110.725      1.117      0.028      0.016      0.206
 C5   C6 #6      H61    1    1    5    0     110.078     -0.471      0.050     -0.013      0.227
 H61  C6 #6      C5     5    1    1    0     110.078     -0.471      0.006     -0.001      0.070
 C5   C6 #6      H62    1    1    5    0     110.099     -0.450      0.050     -0.013      0.227
 H62  C6 #6      C5     5    1    1    0     110.099     -0.450      0.006      0.000      0.070
 C7   C6 #6      H61    1    1    5    0     109.734     -0.815      0.028     -0.013      0.227
 H61  C6 #6      C7     5    1    1    0     109.734     -0.815      0.006     -0.001      0.070
 C7   C6 #6      H62    1    1    5    0     109.839     -0.710      0.028     -0.011      0.227
 H62  C6 #6      C7     5    1    1    0     109.839     -0.710      0.006     -0.001      0.070
 H61  C6 #6      H62    5    1    5    0     106.268     -2.568      0.006     -0.005      0.115
 H62  C6 #6      H61    5    1    5    0     106.268     -2.568      0.006     -0.005      0.115
 C6   C7 #7      C8     1    1    1    0     107.341     -2.267      0.028     -0.033      0.206
 C8   C7 #7      C6     1    1    1    0     107.341     -2.267      0.023     -0.027      0.206
 C6   C7 #7      C10    1    1    1    0     108.482     -1.126      0.028     -0.016      0.206
 C10  C7 #7      C6     1    1    1    0     108.482     -1.126      0.028     -0.017      0.206
 C6   C7 #7      C71    1    1    1    0     111.227      1.619      0.028      0.024      0.206
 C71  C7 #7      C6     1    1    1    0     111.227      1.619      0.020      0.017      0.206
 C8   C7 #7      C10    1    1    1    0     107.067     -2.541      0.023     -0.030      0.206
 C10  C7 #7      C8     1    1    1    0     107.067     -2.541      0.028     -0.037      0.206
 C8   C7 #7      C71    1    1    1    0     111.302      1.694      0.023      0.020      0.206
 C71  C7 #7      C8     1    1    1    0     111.302      1.694      0.020      0.017      0.206
 C10  C7 #7      C71    1    1    1    0     111.233      1.625      0.028      0.024      0.206
 C71  C7 #7      C10    1    1    1    0     111.233      1.625      0.020      0.017      0.206
 C1   C8 #8      C7     1    1    1    0     109.336     -0.272      0.037     -0.005      0.206
 C7   C8 #8      C1     1    1    1    0     109.336     -0.272      0.023     -0.003      0.206
 C1   C8 #8      H81    1    1    5    0     110.641      0.092      0.037      0.002      0.227
 H81  C8 #8      C1     5    1    1    0     110.641      0.092      0.005      0.000      0.070
 C1   C8 #8      H82    1    1    5    0     109.944     -0.605      0.037     -0.013      0.227
 H82  C8 #8      C1     5    1    1    0     109.944     -0.605      0.006     -0.001      0.070
 C7   C8 #8      H81    1    1    5    0     110.739      0.190      0.023      0.002      0.227
 H81  C8 #8      C7     5    1    1    0     110.739      0.190      0.005      0.000      0.070
 C7   C8 #8      H82    1    1    5    0     109.070     -1.479      0.023     -0.019      0.227
 H82  C8 #8      C7     5    1    1    0     109.070     -1.479      0.006     -0.001      0.070
 H81  C8 #8      H82    5    1    5    0     107.073     -1.763      0.005     -0.003      0.115
 H82  C8 #8      H81    5    1    5    0     107.073     -1.763      0.006     -0.003      0.115
 C1   N9 #9      C5     1    8    1    0     108.527      1.509      0.036      0.043      0.312
 C5   N9 #9      C1     1    8    1    0     108.527      1.509      0.048      0.057      0.312
 C1   N9 #9      N91    1    8    8    0     110.504      4.796      0.036      0.131      0.300
 N91  N9 #9      C1     8    8    1    0     110.504      4.796      0.068      0.247      0.300
 C5   N9 #9      N91    1    8    8    0     111.677      5.969      0.048      0.217      0.300
 N91  N9 #9      C5     8    8    1    0     111.677      5.969      0.068      0.307      0.300
 C3   C10 #10    C7     1    1    1    0     109.394     -0.214      0.039     -0.004      0.206
 C7   C10 #10    C3     1    1    1    0     109.394     -0.214      0.028     -0.003      0.206
 C3   C10 #10    H101   1    1    5    0     110.678      0.129      0.039      0.003      0.227
 H101 C10 #10    C3     5    1    1    0     110.678      0.129      0.005      0.000      0.070
 C3   C10 #10    H102   1    1    5    0     109.912     -0.637      0.039     -0.014      0.227
 H102 C10 #10    C3     5    1    1    0     109.912     -0.637      0.006     -0.001      0.070
 C7   C10 #10    H101   1    1    5    0     110.587      0.038      0.028      0.001      0.227
 H101 C10 #10    C7     5    1    1    0     110.587      0.038      0.005      0.000      0.070
 C7   C10 #10    H102   1    1    5    0     109.142     -1.407      0.028     -0.023      0.227
 H102 C10 #10    C7     5    1    1    0     109.142     -1.407      0.006     -0.001      0.070
 H101 C10 #10    H102   5    1    5    0     107.090     -1.746      0.005     -0.003      0.115
 H102 C10 #10    H101   5    1    5    0     107.090     -1.746      0.006     -0.003      0.115
 C1   C11 #11    H111   1    1    5    0     111.704      1.155      0.033      0.021      0.227
 H111 C11 #11    C1     5    1    1    0     111.704      1.155      0.002      0.000      0.070
 C1   C11 #11    H112   1    1    5    0     112.235      1.686      0.033      0.031      0.227
 H112 C11 #11    C1     5    1    1    0     112.235      1.686      0.002      0.001      0.070
 C1   C11 #11    H113   1    1    5    0     110.482     -0.067      0.033     -0.001      0.227
 H113 C11 #11    C1     5    1    1    0     110.482     -0.067      0.004      0.000      0.070
 H111 C11 #11    H112   5    1    5    0     108.746     -0.090      0.002      0.000      0.115
 H112 C11 #11    H111   5    1    5    0     108.746     -0.090      0.002      0.000      0.115
 H111 C11 #11    H113   5    1    5    0     108.104     -0.732      0.002     -0.001      0.115
 H113 C11 #11    H111   5    1    5    0     108.104     -0.732      0.004     -0.001      0.115
 H112 C11 #11    H113   5    1    5    0     105.292     -3.544      0.002     -0.003      0.115
 H113 C11 #11    H112   5    1    5    0     105.292     -3.544      0.004     -0.004      0.115
 C3   C31 #12    H311   1    1    5    0     111.854      1.305      0.029      0.022      0.227
 H311 C31 #12    C3     5    1    1    0     111.854      1.305      0.002      0.001      0.070
 C3   C31 #12    H312   1    1    5    0     110.517     -0.032      0.029     -0.001      0.227
 H312 C31 #12    C3     5    1    1    0     110.517     -0.032      0.004      0.000      0.070
 C3   C31 #12    H313   1    1    5    0     111.727      1.178      0.029      0.020      0.227
 H313 C31 #12    C3     5    1    1    0     111.727      1.178      0.003      0.001      0.070
 H311 C31 #12    H312   5    1    5    0     108.106     -0.730      0.002      0.000      0.115
 H312 C31 #12    H311   5    1    5    0     108.106     -0.730      0.004     -0.001      0.115
 H311 C31 #12    H313   5    1    5    0     108.811     -0.025      0.002      0.000      0.115
 H313 C31 #12    H311   5    1    5    0     108.811     -0.025      0.003      0.000      0.115
 H312 C31 #12    H313   5    1    5    0     105.568     -3.268      0.004     -0.004      0.115
 H313 C31 #12    H312   5    1    5    0     105.568     -3.268      0.003     -0.003      0.115
 N4   N41 #13    H411   8    8   23    0     109.550      0.633      0.049      0.024      0.300
 H411 N41 #13    N4    23    8    8    0     109.550      0.633      0.003      0.000      0.100
 N4   N41 #13    H412   8    8   23    0     108.349     -0.568      0.049     -0.021      0.300
 H412 N41 #13    N4    23    8    8    0     108.349     -0.568      0.008     -0.001      0.100
 H411 N41 #13    H412  23    8   23    0     104.346     -1.652      0.003     -0.002      0.190
 H412 N41 #13    H411  23    8   23    0     104.346     -1.652      0.008     -0.007      0.190
 C5   C51 #14    H511   1    1    5    0     110.936      0.387      0.040      0.009      0.227
 H511 C51 #14    C5     5    1    1    0     110.936      0.387      0.004      0.000      0.070
 C5   C51 #14    H512   1    1    5    0     113.168      2.619      0.040      0.059      0.227
 H512 C51 #14    C5     5    1    1    0     113.168      2.619      0.002      0.001      0.070
 C5   C51 #14    H513   1    1    5    0     110.889      0.340      0.040      0.008      0.227
 H513 C51 #14    C5     5    1    1    0     110.889      0.340      0.004      0.000      0.070
 H511 C51 #14    H512   5    1    5    0     107.204     -1.632      0.004     -0.002      0.115
 H512 C51 #14    H511   5    1    5    0     107.204     -1.632      0.002     -0.001      0.115
 H511 C51 #14    H513   5    1    5    0     107.348     -1.488      0.004     -0.002      0.115
 H513 C51 #14    H511   5    1    5    0     107.348     -1.488      0.004     -0.002      0.115
 H512 C51 #14    H513   5    1    5    0     107.015     -1.821      0.002     -0.001      0.115
 H513 C51 #14    H512   5    1    5    0     107.015     -1.821      0.004     -0.002      0.115
 C7   C71 #15    H711   1    1    5    0     111.104      0.555      0.020      0.006      0.227
 H711 C71 #15    C7     5    1    1    0     111.104      0.555      0.002      0.000      0.070
 C7   C71 #15    H712   1    1    5    0     111.147      0.598      0.020      0.007      0.227
 H712 C71 #15    C7     5    1    1    0     111.147      0.598      0.003      0.000      0.070
 C7   C71 #15    H713   1    1    5    0     111.170      0.621      0.020      0.007      0.227
 H713 C71 #15    C7     5    1    1    0     111.170      0.621      0.003      0.000      0.070
 H711 C71 #15    H712   5    1    5    0     107.765     -1.071      0.002     -0.001      0.115
 H712 C71 #15    H711   5    1    5    0     107.765     -1.071      0.003     -0.001      0.115
 H711 C71 #15    H713   5    1    5    0     107.753     -1.083      0.002     -0.001      0.115
 H713 C71 #15    H711   5    1    5    0     107.753     -1.083      0.003     -0.001      0.115
 H712 C71 #15    H713   5    1    5    0     107.737     -1.099      0.003     -0.001      0.115
 H713 C71 #15    H712   5    1    5    0     107.737     -1.099      0.003     -0.001      0.115
 N9   N91 #16    H911   8    8   23    0     109.146      0.229      0.068      0.012      0.300
 H911 N91 #16    N9    23    8    8    0     109.146      0.229      0.004      0.000      0.100
 N9   N91 #16    H912   8    8   23    0     108.520     -0.397      0.068     -0.020      0.300
 H912 N91 #16    N9    23    8    8    0     108.520     -0.397      0.011     -0.001      0.100
 H911 N91 #16    H912  23    8   23    0     104.920     -1.078      0.004     -0.002      0.190
 H912 N91 #16    H911  23    8   23    0     104.920     -1.078      0.011     -0.006      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.4395


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N4   C5   N41 #13        1  8  1  8       -49.254       0.000      0.000
 C3   N4   N41  C5 #5          1  8  8  1        50.507       0.000      0.000
 C5   N4   N41  C3 #3          1  8  8  1       -50.859       0.000      0.000
 C1   N9   C5   N91 #16        1  8  1  8        51.962       0.000      0.000
 C1   N9   N91  C5 #5          1  8  8  1       -52.873       0.000      0.000
 C5   N9   N91  C1 #1          1  8  8  1        53.476       0.000      0.000
 N4   N41  H411 H412 #18       8  8 23 23       -60.698       0.000      0.000
 N4   N41  H412 H411 #17       8  8 23 23        59.974       0.000      0.000
 H411 N41  H412 N4 #4         23  8 23  8       -58.020       0.000      0.000
 N9   N91  H911 H912 #20       8  8 23 23       -60.169       0.000      0.000
 N9   N91  H912 H911 #19       8  8 23 23        59.800       0.000      0.000
 H911 N91  H912 N9 #9         23  8 23  8       -58.006       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   O2 #2      C3 #3      N4        1   6   1   8     0      58.086     0.001   0.000   0.000   0.200
 C1   O2 #2      C3 #3      C10       1   6   1   1     0     -61.568     0.083  -0.681   0.755   0.755
 C1   O2 #2      C3 #3      C31       1   6   1   1     0    -177.988     0.003  -0.681   0.755   0.755
 C1   C8 #8      C7 #7      C6        1   1   1   1     0     -58.388     0.573   0.103   0.681   0.332
 C1   C8 #8      C7 #7      C10       1   1   1   1     0      57.924     0.569   0.103   0.681   0.332
 C1   C8 #8      C7 #7      C71       1   1   1   1     0     179.683     0.000   0.103   0.681   0.332
 C1   N9 #9      C5 #5      N4        1   8   1   8     0     -56.127    -0.202   0.000  -0.300   0.500
 C1   N9 #9      C5 #5      C6        1   8   1   1     0      61.624     0.285  -0.439   0.786   0.272
 C1   N9 #9      C5 #5      C51       1   8   1   1     0     177.439     0.003  -0.439   0.786   0.272
 C1   N9 #9      N91 #16    H911      1   8   8  23     0     -87.707     0.165   0.000   0.000   0.375
 C1   N9 #9      N91 #16    H912      1   8   8  23     0      26.105     0.225   0.000   0.000   0.375
 O2   C1 #1      C8 #8      C7        6   1   1   1     0     -59.614     0.789  -0.688   1.757   0.477
 O2   C1 #1      C8 #8      H81       6   1   1   5     0     178.164     0.002  -0.654   1.072   0.279
 O2   C1 #1      C8 #8      H82       6   1   1   5     0      60.101     0.316  -0.654   1.072   0.279
 O2   C1 #1      N9 #9      C5        6   1   8   1     0      58.500    -0.217   0.000  -0.300   0.500
 O2   C1 #1      N9 #9      N91       6   1   8   8     0     -64.268    -0.237   0.000  -0.300   0.500
 O2   C1 #1      C11 #11    H111      6   1   1   5     0     176.334     0.006  -0.654   1.072   0.279
 O2   C1 #1      C11 #11    H112      6   1   1   5     0      53.896     0.187  -0.654   1.072   0.279
 O2   C1 #1      C11 #11    H113      6   1   1   5     0     -63.289     0.383  -0.654   1.072   0.279
 O2   C3 #3      N4 #4      C5        6   1   8   1     0     -53.073    -0.175   0.000  -0.300   0.500
 O2   C3 #3      N4 #4      N41       6   1   8   8     0      72.189    -0.223   0.000  -0.300   0.500
 O2   C3 #3      C10 #10    C7        6   1   1   1     0      60.122     0.806  -0.688   1.757   0.477
 O2   C3 #3      C10 #10    H101      6   1   1   5     0    -177.783     0.002  -0.654   1.072   0.279
 O2   C3 #3      C10 #10    H102      6   1   1   5     0     -59.697     0.307  -0.654   1.072   0.279
 O2   C3 #3      C31 #12    H311      6   1   1   5     0    -178.299     0.001  -0.654   1.072   0.279
 O2   C3 #3      C31 #12    H312      6   1   1   5     0      61.197     0.339  -0.654   1.072   0.279
 O2   C3 #3      C31 #12    H313      6   1   1   5     0     -56.036     0.231  -0.654   1.072   0.279
 C3   O2 #2      C1 #1      C8        1   6   1   1     0      61.498     0.081  -0.681   0.755   0.755
 C3   O2 #2      C1 #1      N9        1   6   1   8     0     -60.382     0.000   0.000   0.000   0.200
 C3   O2 #2      C1 #1      C11       1   6   1   1     0     177.513     0.004  -0.681   0.755   0.755
 C3   N4 #4      C5 #5      C6        1   8   1   1     0     -65.796     0.351  -0.439   0.786   0.272
 C3   N4 #4      C5 #5      N9        1   8   1   8     0      53.091    -0.176   0.000  -0.300   0.500
 C3   N4 #4      C5 #5      C51       1   8   1   1     0     178.827     0.001  -0.439   0.786   0.272
 C3   N4 #4      N41 #13    H411      1   8   8  23     0     152.514     0.163   0.000   0.000   0.375
 C3   N4 #4      N41 #13    H412      1   8   8  23     0     -94.233     0.229   0.000   0.000   0.375
 C3   C10 #10    C7 #7      C6        1   1   1   1     0      57.042     0.561   0.103   0.681   0.332
 C3   C10 #10    C7 #7      C8        1   1   1   1     0     -58.512     0.574   0.103   0.681   0.332
 C3   C10 #10    C7 #7      C71       1   1   1   1     0     179.686     0.000   0.103   0.681   0.332
 N4   C3 #3      C10 #10    C7        8   1   1   1     0     -62.496    -1.106  -1.420  -0.092   1.101
 N4   C3 #3      C10 #10    H101      8   1   1   5     0      59.599    -1.479  -0.744  -1.235   0.337
 N4   C3 #3      C10 #10    H102      8   1   1   5     0     177.686    -0.001  -0.744  -1.235   0.337
 N4   C3 #3      C31 #12    H311      8   1   1   5     0     -54.208    -1.394  -0.744  -1.235   0.337
 N4   C3 #3      C31 #12    H312      8   1   1   5     0    -174.713    -0.006  -0.744  -1.235   0.337
 N4   C3 #3      C31 #12    H313      8   1   1   5     0      68.055    -1.559  -0.744  -1.235   0.337
 N4   C5 #5      C6 #6      C7        8   1   1   1     0      60.567    -1.128  -1.420  -0.092   1.101
 N4   C5 #5      C6 #6      H61       8   1   1   5     0     -60.945    -1.496  -0.744  -1.235   0.337
 N4   C5 #5      C6 #6      H62       8   1   1   5     0    -177.775    -0.001  -0.744  -1.235   0.337
 N4   C5 #5      N9 #9      N91       8   1   8   8     0      65.928    -0.238   0.000  -0.300   0.500
 N4   C5 #5      C51 #14    H511      8   1   1   5     0      55.763    -1.421  -0.744  -1.235   0.337
 N4   C5 #5      C51 #14    H512      8   1   1   5     0     -64.781    -1.536  -0.744  -1.235   0.337
 N4   C5 #5      C51 #14    H513      8   1   1   5     0     174.953    -0.005  -0.744  -1.235   0.337
 C5   N4 #4      C3 #3      C10       1   8   1   1     0      67.531     0.378  -0.439   0.786   0.272
 C5   N4 #4      C3 #3      C31       1   8   1   1     0    -174.074     0.014  -0.439   0.786   0.272
 C5   N4 #4      N41 #13    H411      1   8   8  23     0     -84.197     0.131   0.000   0.000   0.375
 C5   N4 #4      N41 #13    H412      1   8   8  23     0      29.056     0.197   0.000   0.000   0.375
 C5   C6 #6      C7 #7      C8        1   1   1   1     0      58.554     0.575   0.103   0.681   0.332
 C5   C6 #6      C7 #7      C10       1   1   1   1     0     -56.822     0.559   0.103   0.681   0.332
 C5   C6 #6      C7 #7      C71       1   1   1   1     0    -179.470     0.000   0.103   0.681   0.332
 C5   N9 #9      C1 #1      C8        1   8   1   1     0     -63.362     0.312  -0.439   0.786   0.272
 C5   N9 #9      C1 #1      C11       1   8   1   1     0     177.900     0.002  -0.439   0.786   0.272
 C5   N9 #9      N91 #16    H911      1   8   8  23     0     151.382     0.174   0.000   0.000   0.375
 C5   N9 #9      N91 #16    H912      1   8   8  23     0     -94.806     0.234   0.000   0.000   0.375
 C6   C5 #5      N4 #4      N41       1   1   8   8     0     169.354     0.028   0.000  -0.300   0.500
 C6   C5 #5      N9 #9      N91       1   1   8   8     0    -176.321     0.003   0.000  -0.300   0.500
 C6   C5 #5      C51 #14    H511      1   1   1   5     0     -60.164     0.004   0.639  -0.630   0.264
 C6   C5 #5      C51 #14    H512      1   1   1   5     0     179.292     0.000   0.639  -0.630   0.264
 C6   C5 #5      C51 #14    H513      1   1   1   5     0      59.026     0.021   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      H81       1   1   1   5     0      63.776    -0.044   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      H82       1   1   1   5     0    -178.639     0.000   0.639  -0.630   0.264
 C6   C7 #7      C10 #10    H101      1   1   1   5     0     -65.108    -0.060   0.639  -0.630   0.264
 C6   C7 #7      C10 #10    H102      1   1   1   5     0     177.332     0.000   0.639  -0.630   0.264
 C6   C7 #7      C71 #15    H711      1   1   1   5     0      60.455     0.000   0.639  -0.630   0.264
 C6   C7 #7      C71 #15    H712      1   1   1   5     0     -59.541     0.013   0.639  -0.630   0.264
 C6   C7 #7      C71 #15    H713      1   1   1   5     0    -179.548     0.000   0.639  -0.630   0.264
 C7   C6 #6      C5 #5      N9        1   1   1   8     0     -60.724    -1.127  -1.420  -0.092   1.101
 C7   C6 #6      C5 #5      C51       1   1   1   1     0    -179.812     0.000   0.103   0.681   0.332
 C7   C8 #8      C1 #1      N9        1   1   1   8     0      62.367    -1.107  -1.420  -0.092   1.101
 C7   C8 #8      C1 #1      C11       1   1   1   1     0    -175.904     0.007   0.103   0.681   0.332
 C7   C10 #10    C3 #3      C31       1   1   1   1     0     176.179     0.006   0.103   0.681   0.332
 C8   C1 #1      N9 #9      N91       1   1   8   8     0     173.870     0.009   0.000  -0.300   0.500
 C8   C1 #1      C11 #11    H111      1   1   1   5     0     -65.511    -0.064   0.639  -0.630   0.264
 C8   C1 #1      C11 #11    H112      1   1   1   5     0     172.051     0.002   0.639  -0.630   0.264
 C8   C1 #1      C11 #11    H113      1   1   1   5     0      54.866     0.087   0.639  -0.630   0.264
 C8   C7 #7      C6 #6      H61       1   1   1   5     0    -179.732     0.000   0.639  -0.630   0.264
 C8   C7 #7      C6 #6      H62       1   1   1   5     0     -63.256    -0.037   0.639  -0.630   0.264
 C8   C7 #7      C10 #10    H101      1   1   1   5     0     179.338     0.000   0.639  -0.630   0.264
 C8   C7 #7      C10 #10    H102      1   1   1   5     0      61.778    -0.018   0.639  -0.630   0.264
 C8   C7 #7      C71 #15    H711      1   1   1   5     0    -179.898     0.000   0.639  -0.630   0.264
 C8   C7 #7      C71 #15    H712      1   1   1   5     0      60.105     0.005   0.639  -0.630   0.264
 C8   C7 #7      C71 #15    H713      1   1   1   5     0     -59.901     0.008   0.639  -0.630   0.264
 N9   C1 #1      C8 #8      H81       8   1   1   5     0     -59.856    -1.482  -0.744  -1.235   0.337
 N9   C1 #1      C8 #8      H82       8   1   1   5     0    -177.919    -0.001  -0.744  -1.235   0.337
 N9   C1 #1      C11 #11    H111      8   1   1   5     0      55.164    -1.411  -0.744  -1.235   0.337
 N9   C1 #1      C11 #11    H112      8   1   1   5     0     -67.274    -1.554  -0.744  -1.235   0.337
 N9   C1 #1      C11 #11    H113      8   1   1   5     0     175.542    -0.004  -0.744  -1.235   0.337
 N9   C5 #5      N4 #4      N41       8   1   8   8     0     -71.759    -0.225   0.000  -0.300   0.500
 N9   C5 #5      C6 #6      H61       8   1   1   5     0     177.764    -0.001  -0.744  -1.235   0.337
 N9   C5 #5      C6 #6      H62       8   1   1   5     0      60.934    -1.496  -0.744  -1.235   0.337
 N9   C5 #5      C51 #14    H511      8   1   1   5     0    -177.723    -0.001  -0.744  -1.235   0.337
 N9   C5 #5      C51 #14    H512      8   1   1   5     0      61.734    -1.506  -0.744  -1.235   0.337
 N9   C5 #5      C51 #14    H513      8   1   1   5     0     -58.532    -1.464  -0.744  -1.235   0.337
 C10  C3 #3      N4 #4      N41       1   1   8   8     0    -167.207     0.039   0.000  -0.300   0.500
 C10  C3 #3      C31 #12    H311      1   1   1   5     0      64.192    -0.049   0.639  -0.630   0.264
 C10  C3 #3      C31 #12    H312      1   1   1   5     0     -56.312     0.063   0.639  -0.630   0.264
 C10  C3 #3      C31 #12    H313      1   1   1   5     0    -173.544     0.002   0.639  -0.630   0.264
 C10  C7 #7      C6 #6      H61       1   1   1   5     0      64.892    -0.057   0.639  -0.630   0.264
 C10  C7 #7      C6 #6      H62       1   1   1   5     0    -178.632     0.000   0.639  -0.630   0.264
 C10  C7 #7      C8 #8      H81       1   1   1   5     0    -179.912     0.000   0.639  -0.630   0.264
 C10  C7 #7      C8 #8      H82       1   1   1   5     0     -62.327    -0.025   0.639  -0.630   0.264
 C10  C7 #7      C71 #15    H711      1   1   1   5     0     -60.593    -0.002   0.639  -0.630   0.264
 C10  C7 #7      C71 #15    H712      1   1   1   5     0     179.411     0.000   0.639  -0.630   0.264
 C10  C7 #7      C71 #15    H713      1   1   1   5     0      59.404     0.015   0.639  -0.630   0.264
 C11  C1 #1      C8 #8      H81       1   1   1   5     0      61.874    -0.019   0.639  -0.630   0.264
 C11  C1 #1      C8 #8      H82       1   1   1   5     0     -56.189     0.065   0.639  -0.630   0.264
 C11  C1 #1      N9 #9      N91       1   1   8   8     0      55.133    -0.194   0.000  -0.300   0.500
 C31  C3 #3      N4 #4      N41       1   1   8   8     0     -48.812    -0.128   0.000  -0.300   0.500
 C31  C3 #3      C10 #10    H101      1   1   1   5     0     -61.726    -0.017   0.639  -0.630   0.264
 C31  C3 #3      C10 #10    H102      1   1   1   5     0      56.360     0.062   0.639  -0.630   0.264
 N41  N4 #4      C5 #5      C51       8   8   1   1     0      53.977    -0.184   0.000  -0.300   0.500
 C51  C5 #5      C6 #6      H61       1   1   1   5     0      58.676     0.026   0.639  -0.630   0.264
 C51  C5 #5      C6 #6      H62       1   1   1   5     0     -58.154     0.034   0.639  -0.630   0.264
 C51  C5 #5      N9 #9      N91       1   1   8   8     0     -60.506    -0.227   0.000  -0.300   0.500
 C71  C7 #7      C6 #6      H61       1   1   1   5     0     -57.756     0.040   0.639  -0.630   0.264
 C71  C7 #7      C6 #6      H62       1   1   1   5     0      58.720     0.026   0.639  -0.630   0.264
 C71  C7 #7      C8 #8      H81       1   1   1   5     0     -58.154     0.034   0.639  -0.630   0.264
 C71  C7 #7      C8 #8      H82       1   1   1   5     0      59.431     0.015   0.639  -0.630   0.264
 C71  C7 #7      C10 #10    H101      1   1   1   5     0      57.536     0.044   0.639  -0.630   0.264
 C71  C7 #7      C10 #10    H102      1   1   1   5     0     -60.023     0.006   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =   -14.6233


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    53.854    44.742   100.394   -55.652    18.201    -9.089

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      C1 #1       2.861    1.860    3.048   -1.188  -25.414  3.984  0.070 
 C5 #5      O2 #2       2.809    1.158    2.072   -0.915  -26.347  3.771  0.068 
 C6 #6      C1 #1       2.878    1.461    2.490   -1.029    0.000  3.938  0.068 
 C6 #6      O2 #2       3.434   -0.031    0.219   -0.250    0.000  3.771  0.068 
 C6 #6      C3 #3       2.894    1.366    2.360   -0.994    0.000  3.938  0.068 
 C7 #7      O2 #2       2.899    0.753    1.500   -0.747    0.000  3.771  0.068 
 C7 #7      N4 #4       2.916    1.484    2.536   -1.052    0.000  3.984  0.070 
 C8 #8      C3 #3       2.879    1.458    2.486   -1.028    0.000  3.938  0.068 
 C8 #8      N4 #4       3.491    0.028    0.358   -0.330    0.000  3.984  0.070 
 C8 #8      C5 #5       2.917    1.240    2.185   -0.946    0.000  3.938  0.068 
 N9 #9      C3 #3       2.840    2.023    3.268   -1.245  -25.599  3.984  0.070 
 N9 #9      C7 #7       2.957    1.246    2.208   -0.962    0.000  3.984  0.070 
 C10 #10    C1 #1       2.868    1.527    2.581   -1.054    0.000  3.938  0.068 
 C10 #10    C5 #5       2.924    1.200    2.131   -0.931    0.000  3.938  0.068 
 C10 #10    N9 #9       3.502    0.022    0.345   -0.324    0.000  3.984  0.070 
 C11 #11    C3 #3       3.709   -0.056    0.144   -0.200    0.000  3.938  0.068 
 C11 #11    N4 #4       4.285   -0.059    0.027   -0.087    0.000  3.984  0.070 
 C11 #11    C5 #5       3.816   -0.065    0.101   -0.166    0.000  3.938  0.068 
 C11 #11    C6 #6       4.302   -0.054    0.021   -0.076    0.000  3.938  0.068 
 C11 #11    C7 #7       3.841   -0.066    0.093   -0.160    0.000  3.938  0.068 
 C11 #11    C10 #10     4.231   -0.058    0.027   -0.085    0.000  3.938  0.068 
 C31 #12    C1 #1       3.702   -0.055    0.148   -0.203    0.000  3.938  0.068 
 C31 #12    C5 #5       3.816   -0.065    0.101   -0.166    0.000  3.938  0.068 
 C31 #12    C6 #6       4.325   -0.053    0.020   -0.073    0.000  3.938  0.068 
 C31 #12    C7 #7       3.854   -0.067    0.089   -0.156    0.000  3.938  0.068 
 C31 #12    C8 #8       4.244   -0.057    0.026   -0.083    0.000  3.938  0.068 
 C31 #12    N9 #9       4.242   -0.062    0.031   -0.092    0.000  3.984  0.070 
 N41 #13    C1 #1       3.643   -0.036    0.214   -0.250  -35.608  3.984  0.070 
 N41 #13    O2 #2       3.033    0.479    1.101   -0.622   32.573  3.827  0.069 
 N41 #13    C6 #6       3.786   -0.062    0.133   -0.195    0.000  3.984  0.070 
 N41 #13    C7 #7       4.336   -0.057    0.023   -0.080    0.000  3.984  0.070 
 N41 #13    N9 #9       3.083    0.852    1.668   -0.816   30.904  4.028  0.072 
 N41 #13    C10 #10     3.770   -0.060    0.140   -0.200    0.000  3.984  0.070 
 N41 #13    C31 #12     2.859    1.873    3.067   -1.193    0.000  3.984  0.070 
 C51 #14    C1 #1       3.811   -0.065    0.103   -0.168    0.000  3.938  0.068 
 C51 #14    O2 #2       4.258   -0.047    0.014   -0.061    0.000  3.771  0.068 
 C51 #14    C3 #3       3.824   -0.066    0.098   -0.164    0.000  3.938  0.068 
 C51 #14    C7 #7       3.863   -0.067    0.087   -0.154    0.000  3.938  0.068 
 C51 #14    C8 #8       4.307   -0.054    0.021   -0.075    0.000  3.938  0.068 
 C51 #14    C10 #10     4.327   -0.053    0.020   -0.073    0.000  3.938  0.068 
 C51 #14    N41 #13     2.934    1.375    2.387   -1.012    0.000  3.984  0.070 
 C71 #15    C1 #1       3.879   -0.067    0.082   -0.150    0.000  3.938  0.068 
 C71 #15    O2 #2       4.309   -0.045    0.012   -0.057    0.000  3.771  0.068 
 C71 #15    C3 #3       3.885   -0.068    0.081   -0.148    0.000  3.938  0.068 
 C71 #15    N4 #4       4.307   -0.058    0.025   -0.084    0.000  3.984  0.070 
 C71 #15    C5 #5       3.908   -0.068    0.075   -0.142    0.000  3.938  0.068 
 C71 #15    N9 #9       4.360   -0.056    0.022   -0.077    0.000  3.984  0.070 
 N91 #16    O2 #2       2.899    0.939    1.771   -0.831   34.055  3.827  0.069 
 N91 #16    C3 #3       3.507    0.018    0.339   -0.320  -36.966  3.984  0.070 
 N91 #16    N4 #4       3.020    1.131    2.064   -0.933   31.544  4.028  0.072 
 N91 #16    C6 #6       3.828   -0.065    0.116   -0.181    0.000  3.984  0.070 
 N91 #16    C7 #7       4.353   -0.056    0.022   -0.078    0.000  3.984  0.070 
 N91 #16    C8 #8       3.811   -0.064    0.123   -0.187    0.000  3.984  0.070 
 N91 #16    C10 #10     4.594   -0.044    0.011   -0.055    0.000  3.984  0.070 
 N91 #16    C11 #11     2.894    1.623    2.726   -1.103    0.000  3.984  0.070 
 N91 #16    C31 #12     4.582   -0.045    0.011   -0.056    0.000  3.984  0.070 
 N91 #16    N41 #13     2.866    2.135    3.437   -1.303   59.039  4.028  0.072 
 N91 #16    C51 #14     2.966    1.195    2.137   -0.942    0.000  3.984  0.070 
 H411 #17   C3 #3       3.282   -0.033    0.032   -0.065   14.800  3.276  0.033 
 H411 #17   C5 #5       2.874    0.012    0.167   -0.155   16.556  3.276  0.033 
 H411 #17   C51 #14     2.831    0.029    0.200   -0.171    0.000  3.276  0.033 
 H412 #18   C1 #1       3.401   -0.031    0.020   -0.052   19.051  3.276  0.033 
 H412 #18   C3 #3       2.924   -0.003    0.136   -0.139   16.579  3.276  0.033 
 H412 #18   C5 #5       2.472    0.475    0.884   -0.409   19.197  3.276  0.033 
 H412 #18   N9 #9       2.643   -0.017    0.018   -0.035  -23.974  2.657  0.017 
 H412 #18   C31 #12     3.539   -0.028    0.012   -0.040    0.000  3.276  0.033 
 H412 #18   C51 #14     2.810    0.038    0.217   -0.179    0.000  3.276  0.033 
 H412 #18   N91 #16     2.011    0.233    0.437   -0.205  -41.769  2.657  0.017 
 H911 #19   C1 #1       2.875    0.012    0.166   -0.155   16.859  3.276  0.033 
 H911 #19   C5 #5       3.301   -0.033    0.030   -0.063   14.450  3.276  0.033 
 H911 #19   C11 #11     2.820    0.033    0.209   -0.175    0.000  3.276  0.033 
 H912 #20   C1 #1       2.431    0.591    1.046   -0.456   19.876  3.276  0.033 
 H912 #20   O2 #2       2.424   -0.019    0.024   -0.043  -27.057  2.469  0.019 
 H912 #20   C3 #3       3.206   -0.033    0.043   -0.076   20.192  3.276  0.033 
 H912 #20   C5 #5       2.956   -0.010    0.119   -0.129   16.109  3.276  0.033 
 H912 #20   C11 #11     2.739    0.081    0.292   -0.212    0.000  3.276  0.033 
 H912 #20   N41 #13     2.690   -0.017    0.014   -0.031  -31.419  2.657  0.017 
 H912 #20   H412 #18    1.896    0.509    0.853   -0.344   22.113  2.614  0.022 
 H61 #21    C1 #1       3.881   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H61 #21    C3 #3       3.319   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H61 #21    N4 #4       2.697    0.554    0.958   -0.405    0.000  3.667  0.028 
 H61 #21    C8 #8       3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H61 #21    N9 #9       3.441   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H61 #21    C10 #10     2.766    0.313    0.623   -0.310    0.000  3.599  0.028 
 H61 #21    C51 #14     2.690    0.457    0.827   -0.370    0.000  3.599  0.028 
 H61 #21    C71 #15     2.753    0.334    0.652   -0.318    0.000  3.599  0.028 
 H62 #22    C1 #1       3.289   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H62 #22    C3 #3       3.890   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H62 #22    N4 #4       3.416   -0.020    0.068   -0.088    0.000  3.667  0.028 
 H62 #22    C8 #8       2.728    0.380    0.718   -0.338    0.000  3.599  0.028 
 H62 #22    N9 #9       2.736    0.462    0.831   -0.369    0.000  3.667  0.028 
 H62 #22    C10 #10     3.457   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H62 #22    C51 #14     2.686    0.466    0.840   -0.373    0.000  3.599  0.028 
 H62 #22    C71 #15     2.763    0.318    0.630   -0.312    0.000  3.599  0.028 
 H81 #23    O2 #2       3.392   -0.035    0.027   -0.062    0.000  3.325  0.035 
 H81 #23    C3 #3       3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H81 #23    C5 #5       3.332   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H81 #23    C6 #6       2.744    0.351    0.676   -0.326    0.000  3.599  0.028 
 H81 #23    N9 #9       2.746    0.440    0.801   -0.361    0.000  3.667  0.028 
 H81 #23    C10 #10     3.442   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H81 #23    C11 #11     2.732    0.372    0.708   -0.335    0.000  3.599  0.028 
 H81 #23    C71 #15     2.768    0.309    0.617   -0.308    0.000  3.599  0.028 
 H81 #23    H62 #22     2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H82 #24    O2 #2       2.704    0.156    0.427   -0.271    0.000  3.325  0.035 
 H82 #24    C3 #3       3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H82 #24    C6 #6       3.433   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H82 #24    N9 #9       3.437   -0.022    0.063   -0.085    0.000  3.667  0.028 
 H82 #24    C10 #10     2.701    0.432    0.792   -0.360    0.000  3.599  0.028 
 H82 #24    C11 #11     2.673    0.495    0.879   -0.385    0.000  3.599  0.028 
 H82 #24    C71 #15     2.753    0.335    0.653   -0.319    0.000  3.599  0.028 
 H101 #25   C1 #1       3.876   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H101 #25   O2 #2       3.392   -0.035    0.027   -0.062    0.000  3.325  0.035 
 H101 #25   N4 #4       2.698    0.551    0.955   -0.404    0.000  3.667  0.028 
 H101 #25   C5 #5       3.349   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H101 #25   C6 #6       2.779    0.292    0.591   -0.300    0.000  3.599  0.028 
 H101 #25   C8 #8       3.440   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H101 #25   C31 #12     2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H101 #25   C71 #15     2.765    0.315    0.625   -0.310    0.000  3.599  0.028 
 H101 #25   H61 #21     2.599    0.010    0.112   -0.103    0.000  2.970  0.022 
 H102 #26   C1 #1       3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H102 #26   O2 #2       2.692    0.170    0.448   -0.278    0.000  3.325  0.035 
 H102 #26   N4 #4       3.408   -0.020    0.070   -0.089    0.000  3.667  0.028 
 H102 #26   C6 #6       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H102 #26   C8 #8       2.699    0.437    0.799   -0.362    0.000  3.599  0.028 
 H102 #26   C31 #12     2.691    0.455    0.824   -0.369    0.000  3.599  0.028 
 H102 #26   C71 #15     2.762    0.319    0.630   -0.312    0.000  3.599  0.028 
 H102 #26   H82 #24     2.467    0.061    0.206   -0.144    0.000  2.970  0.022 
 H111 #27   O2 #2       3.362   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H111 #27   C8 #8       2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H111 #27   N9 #9       2.753    0.425    0.780   -0.354    0.000  3.667  0.028 
 H111 #27   N91 #16     3.198    0.015    0.150   -0.135    0.000  3.667  0.028 
 H111 #27   H911 #19    2.848   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H111 #27   H81 #23     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H111 #27   H82 #24     3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H112 #28   O2 #2       2.633    0.249    0.569   -0.321    0.000  3.325  0.035 
 H112 #28   C8 #8       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H112 #28   N9 #9       2.854    0.257    0.539   -0.282    0.000  3.667  0.028 
 H112 #28   N91 #16     2.651    0.683    1.135   -0.452    0.000  3.667  0.028 
 H112 #28   H911 #19    2.462    0.005    0.101   -0.096    0.000  2.792  0.021 
 H112 #28   H912 #20    2.247    0.113    0.286   -0.173    0.000  2.792  0.021 
 H113 #29   O2 #2       2.681    0.183    0.468   -0.286    0.000  3.325  0.035 
 H113 #29   C8 #8       2.669    0.505    0.894   -0.389    0.000  3.599  0.028 
 H113 #29   N9 #9       3.454   -0.023    0.059   -0.082    0.000  3.667  0.028 
 H113 #29   N91 #16     3.921   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H113 #29   H81 #23     3.015   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H113 #29   H82 #24     2.393    0.113    0.288   -0.175    0.000  2.970  0.022 
 H311 #30   O2 #2       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H311 #30   N4 #4       2.753    0.426    0.781   -0.355    0.000  3.667  0.028 
 H311 #30   C10 #10     2.781    0.289    0.587   -0.299    0.000  3.599  0.028 
 H311 #30   N41 #13     3.103    0.049    0.214   -0.164    0.000  3.667  0.028 
 H311 #30   H101 #25    2.585    0.013    0.120   -0.107    0.000  2.970  0.022 
 H311 #30   H102 #26    3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H312 #31   O2 #2       2.662    0.207    0.506   -0.299    0.000  3.325  0.035 
 H312 #31   N4 #4       3.454   -0.023    0.059   -0.082    0.000  3.667  0.028 
 H312 #31   C10 #10     2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 H312 #31   N41 #13     3.905   -0.024    0.012   -0.037    0.000  3.667  0.028 
 H312 #31   H101 #25    3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H312 #31   H102 #26    2.429    0.085    0.244   -0.159    0.000  2.970  0.022 
 H313 #32   O2 #2       2.639    0.240    0.556   -0.316    0.000  3.325  0.035 
 H313 #32   N4 #4       2.857    0.253    0.533   -0.280    0.000  3.667  0.028 
 H313 #32   C10 #10     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H313 #32   N41 #13     2.635    0.731    1.200   -0.469    0.000  3.667  0.028 
 H711 #33   C6 #6       2.792    0.273    0.564   -0.291    0.000  3.599  0.028 
 H711 #33   C8 #8       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H711 #33   C10 #10     2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H711 #33   H61 #21     2.564    0.019    0.132   -0.112    0.000  2.970  0.022 
 H711 #33   H62 #22     3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H711 #33   H101 #25    2.578    0.015    0.123   -0.108    0.000  2.970  0.022 
 H711 #33   H102 #26    3.136   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H712 #34   C6 #6       2.785    0.283    0.578   -0.296    0.000  3.599  0.028 
 H712 #34   C8 #8       2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H712 #34   C10 #10     3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H712 #34   H61 #21     3.102   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H712 #34   H62 #22     2.567    0.018    0.130   -0.111    0.000  2.970  0.022 
 H712 #34   H81 #23     2.580    0.015    0.123   -0.108    0.000  2.970  0.022 
 H712 #34   H82 #24     3.120   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H713 #35   C6 #6       3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H713 #35   C8 #8       2.787    0.281    0.576   -0.295    0.000  3.599  0.028 
 H713 #35   C10 #10     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H713 #35   H81 #23     3.120   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H713 #35   H82 #24     2.561    0.020    0.133   -0.113    0.000  2.970  0.022 
 H713 #35   H101 #25    3.107   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H713 #35   H102 #26    2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H511 #36   N4 #4       2.765    0.402    0.748   -0.345    0.000  3.667  0.028 
 H511 #36   C6 #6       2.712    0.412    0.763   -0.351    0.000  3.599  0.028 
 H511 #36   N9 #9       3.464   -0.024    0.057   -0.080    0.000  3.667  0.028 
 H511 #36   N41 #13     3.219    0.009    0.139   -0.129    0.000  3.667  0.028 
 H511 #36   H411 #17    2.851   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H511 #36   H61 #21     2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H511 #36   H62 #22     3.023   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H512 #37   N4 #4       2.866    0.241    0.515   -0.274    0.000  3.667  0.028 
 H512 #37   C6 #6       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H512 #37   N9 #9       2.821    0.305    0.609   -0.304    0.000  3.667  0.028 
 H512 #37   N41 #13     2.698    0.552    0.956   -0.404    0.000  3.667  0.028 
 H512 #37   N91 #16     2.688    0.579    0.993   -0.414    0.000  3.667  0.028 
 H512 #37   H411 #17    2.464    0.004    0.100   -0.095    0.000  2.792  0.021 
 H512 #37   H412 #18    2.338    0.049    0.183   -0.134    0.000  2.792  0.021 
 H513 #38   N4 #4       3.474   -0.024    0.055   -0.079    0.000  3.667  0.028 
 H513 #38   C6 #6       2.701    0.433    0.793   -0.360    0.000  3.599  0.028 
 H513 #38   N9 #9       2.763    0.407    0.754   -0.347    0.000  3.667  0.028 
 H513 #38   N91 #16     3.329   -0.011    0.093   -0.104    0.000  3.667  0.028 
 H513 #38   H61 #21     3.015   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H513 #38   H62 #22     2.443    0.076    0.230   -0.154    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUYPES

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O4 #1         6    O5 #2         7    N1 #3        55    N2 #4        55
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9        57    C7 #10        2    C8 #11        2    C9 #12        3
 C10 #13      37    C11 #14      37    C12 #15      37    C13 #16      37
 C14 #17      37    C15 #18      37    C16 #19      37    C17 #20      37
 C18 #21      37    C19 #22      37    C20 #23      37    C21 #24      37
 H22 #25       5    H23 #26       5    H24 #27       5    H31 #28       5
 H32 #29       5    H33 #30       5    H41 #31       5    H42 #32       5
 H43 #33       5    H51 #34       5    H52 #35       5    H53 #36       5
 H8 #37        5    H11 #38       5    H12 #39       5    H13 #40       5
 H14 #41       5    H15 #42       5    H17 #43       5    H18 #44       5
 H19 #45       5    H20 #46       5    H21 #47       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O4 #1       OC=C   O5 #2       O=CR   N1 #3       NCN+   N2 #4       NCN+
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CNN+   C7 #10      C=C    C8 #11      C=C    C9 #12      C=OR
 C10 #13     CB     C11 #14     CB     C12 #15     CB     C13 #16     CB  
 C14 #17     CB     C15 #18     CB     C16 #19     CB     C17 #20     CB  
 C18 #21     CB     C19 #22     CB     C20 #23     CB     C21 #24     CB  
 H22 #25     HC     H23 #26     HC     H24 #27     HC     H31 #28     HC  
 H32 #29     HC     H33 #30     HC     H41 #31     HC     H42 #32     HC  
 H43 #33     HC     H51 #34     HC     H52 #35     HC     H53 #36     HC  
 H8 #37      HC     H11 #38     HC     H12 #39     HC     H13 #40     HC  
 H14 #41     HC     H15 #42     HC     H17 #43     HC     H18 #44     HC  
 H19 #45     HC     H20 #46     HC     H21 #47     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O4 #1     -0.215    O5 #2     -0.570    N1 #3     -0.833    N2 #4     -0.833
 C2 #5      0.489    C3 #6      0.489    C4 #7      0.489    C5 #8      0.489
 C6 #9      0.847    C7 #10     0.048    C8 #11    -0.136    C9 #12     0.469
 C10 #13    0.028    C11 #14   -0.150    C12 #15   -0.150    C13 #16   -0.150
 C14 #17   -0.150    C15 #18   -0.150    C16 #19    0.086    C17 #20   -0.150
 C18 #21   -0.150    C19 #22   -0.150    C20 #23   -0.150    C21 #24   -0.150
 H22 #25    0.000    H23 #26    0.000    H24 #27    0.000    H31 #28    0.000
 H32 #29    0.000    H33 #30    0.000    H41 #31    0.000    H42 #32    0.000
 H43 #33    0.000    H51 #34    0.000    H52 #35    0.000    H53 #36    0.000
 H8 #37     0.150    H11 #38    0.150    H12 #39    0.150    H13 #40    0.150
 H14 #41    0.150    H15 #42    0.150    H17 #43    0.150    H18 #44    0.150
 H19 #45    0.150    H20 #46    0.150    H21 #47    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O4 #1      0.000    O5 #2      0.000    N1 #3      0.500    N2 #4      0.500
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    C13 #16    0.000
 C14 #17    0.000    C15 #18    0.000    C16 #19    0.000    C17 #20    0.000
 C18 #21    0.000    C19 #22    0.000    C20 #23    0.000    C21 #24    0.000
 H22 #25    0.000    H23 #26    0.000    H24 #27    0.000    H31 #28    0.000
 H32 #29    0.000    H33 #30    0.000    H41 #31    0.000    H42 #32    0.000
 H43 #33    0.000    H51 #34    0.000    H52 #35    0.000    H53 #36    0.000
 H8 #37     0.000    H11 #38    0.000    H12 #39    0.000    H13 #40    0.000
 H14 #41    0.000    H15 #42    0.000    H17 #43    0.000    H18 #44    0.000
 H19 #45    0.000    H20 #46    0.000    H21 #47    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.51992
 
 Bond Stretching          5.16722
 Angle Bending           10.35173
 Out-of-Plane Bending     0.18860
 Stretch-Bend             0.78765
 Bond Torsion
     Rotatable Bonds     19.03468
     Ring Bonds           0.07142
     Total Torsion       19.10610
 Nonbonded
     vdW Repulsion      112.40972
     vdW Attraction     -59.10518
     Net vdW             53.30453
 Electrostatic          -58.38591
 
     RMS gradient =  1.22E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O4 #1      C6 #9          6   57     0      1.346    1.330    0.016     0.120     7.128
 O4 #1      C7 #10         6    2     0      1.395    1.373    0.022     0.178     5.520
 O5 #2      C9 #12         7    3     0      1.225    1.222    0.003     0.007    12.950
 N1 #3      C2 #5         55    1     0      1.488    1.454    0.034     0.364     4.646
 N1 #3      C3 #6         55    1     0      1.467    1.454    0.013     0.059     4.646
 N1 #3      C6 #9         55   57     0      1.344    1.319    0.025     0.316     7.227
 N2 #4      C4 #7         55    1     0      1.468    1.454    0.014     0.064     4.646
 N2 #4      C5 #8         55    1     0      1.489    1.454    0.035     0.381     4.646
 N2 #4      C6 #9         55   57     0      1.344    1.319    0.025     0.311     7.227
 C2 #5      H22 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H23 #26        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #5      H24 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H31 #28        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #6      H32 #29        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H33 #30        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C4 #7      H41 #31        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C4 #7      H42 #32        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #7      H43 #33        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C5 #8      H51 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      H52 #35        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #8      H53 #36        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #10     C8 #11         2    2     0      1.347    1.333    0.014     0.133     9.505
 C7 #10     C10 #13        2   37     1      1.475    1.449    0.026     0.224     5.007
 C8 #11     C9 #12         2    3     1      1.487    1.468    0.019     0.113     4.565
 C8 #11     H8 #37         2    5     0      1.083    1.083    0.000     0.000     5.170
 C9 #12     C16 #19        3   37     1      1.488    1.457    0.031     0.298     4.488
 C10 #13    C11 #14       37   37     0      1.403    1.374    0.029     0.319     5.573
 C10 #13    C15 #18       37   37     0      1.401    1.374    0.027     0.276     5.573
 C11 #14    C12 #15       37   37     0      1.397    1.374    0.023     0.194     5.573
 C11 #14    H11 #38       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #15    C13 #16       37   37     0      1.393    1.374    0.019     0.140     5.573
 C12 #15    H12 #39       37    5     0      1.088    1.084    0.004     0.005     5.306
 C13 #16    C14 #17       37   37     0      1.393    1.374    0.019     0.143     5.573
 C13 #16    H13 #40       37    5     0      1.088    1.084    0.004     0.005     5.306
 C14 #17    C15 #18       37   37     0      1.397    1.374    0.023     0.198     5.573
 C14 #17    H14 #41       37    5     0      1.087    1.084    0.003     0.005     5.306
 C15 #18    H15 #42       37    5     0      1.086    1.084    0.002     0.001     5.306
 C16 #19    C17 #20       37   37     0      1.401    1.374    0.027     0.281     5.573
 C16 #19    C21 #24       37   37     0      1.402    1.374    0.028     0.296     5.573
 C17 #20    C18 #21       37   37     0      1.396    1.374    0.022     0.181     5.573
 C17 #20    H17 #43       37    5     0      1.089    1.084    0.005     0.010     5.306
 C18 #21    C19 #22       37   37     0      1.393    1.374    0.019     0.145     5.573
 C18 #21    H18 #44       37    5     0      1.088    1.084    0.004     0.006     5.306
 C19 #22    C20 #23       37   37     0      1.394    1.374    0.020     0.159     5.573
 C19 #22    H19 #45       37    5     0      1.088    1.084    0.004     0.006     5.306
 C20 #23    C21 #24       37   37     0      1.398    1.374    0.024     0.213     5.573
 C20 #23    H20 #46       37    5     0      1.088    1.084    0.004     0.005     5.306
 C21 #24    H21 #47       37    5     0      1.085    1.084    0.001     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     5.1672


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C6   O4 #1      C7    57    6    2    0     121.854    114.785      7.069      1.396      1.341
 C2   N1 #3      C3     1   55    1    0     115.787    119.946     -4.159      0.371      0.951
 C2   N1 #3      C6     1   55   57    0     118.250    120.606     -2.356      0.093      0.751
 C3   N1 #3      C6     1   55   57    0     125.826    120.606      5.220      0.432      0.751
 C4   N2 #4      C5     1   55    1    0     114.697    119.946     -5.249      0.596      0.951
 C4   N2 #4      C6     1   55   57    0     125.975    120.606      5.369      0.457      0.751
 C5   N2 #4      C6     1   55   57    0     119.322    120.606     -1.284      0.027      0.751
 N1   C2 #5      H22   55    1    5    0     109.279    108.507      0.772      0.011      0.861
 N1   C2 #5      H23   55    1    5    0     109.861    108.507      1.354      0.034      0.861
 N1   C2 #5      H24   55    1    5    0     110.996    108.507      2.489      0.115      0.861
 H22  C2 #5      H23    5    1    5    0     110.673    108.836      1.837      0.038      0.516
 H22  C2 #5      H24    5    1    5    0     108.276    108.836     -0.560      0.004      0.516
 H23  C2 #5      H24    5    1    5    0     107.738    108.836     -1.098      0.014      0.516
 N1   C3 #6      H31   55    1    5    0     109.681    108.507      1.174      0.026      0.861
 N1   C3 #6      H32   55    1    5    0     111.104    108.507      2.597      0.125      0.861
 N1   C3 #6      H33   55    1    5    0     109.958    108.507      1.451      0.039      0.861
 H31  C3 #6      H32    5    1    5    0     107.276    108.836     -1.560      0.028      0.516
 H31  C3 #6      H33    5    1    5    0     111.681    108.836      2.845      0.090      0.516
 H32  C3 #6      H33    5    1    5    0     107.096    108.836     -1.740      0.035      0.516
 N2   C4 #7      H41   55    1    5    0     109.817    108.507      1.310      0.032      0.861
 N2   C4 #7      H42   55    1    5    0     110.554    108.507      2.047      0.078      0.861
 N2   C4 #7      H43   55    1    5    0     110.018    108.507      1.511      0.043      0.861
 H41  C4 #7      H42    5    1    5    0     108.079    108.836     -0.757      0.007      0.516
 H41  C4 #7      H43    5    1    5    0     111.757    108.836      2.921      0.095      0.516
 H42  C4 #7      H43    5    1    5    0     106.556    108.836     -2.280      0.060      0.516
 N2   C5 #8      H51   55    1    5    0     110.039    108.507      1.532      0.044      0.861
 N2   C5 #8      H52   55    1    5    0     109.340    108.507      0.833      0.013      0.861
 N2   C5 #8      H53   55    1    5    0     110.552    108.507      2.045      0.078      0.861
 H51  C5 #8      H52    5    1    5    0     109.032    108.836      0.196      0.000      0.516
 H51  C5 #8      H53    5    1    5    0     106.914    108.836     -1.922      0.042      0.516
 H52  C5 #8      H53    5    1    5    0     110.925    108.836      2.089      0.049      0.516
 O4   C6 #9      N1     6   57   55    0     114.664    119.257     -4.593      0.611      1.279
 O4   C6 #9      N2     6   57   55    0     115.975    119.257     -3.282      0.309      1.279
 N1   C6 #9      N2    55   57   55    0     129.356    126.476      2.880      0.152      0.855
 O4   C7 #10     C8     6    2    2    0     124.429    121.267      3.162      0.239      1.117
 O4   C7 #10     C10    6    2   37    1     111.764    114.441     -2.677      0.192      1.198
 C8   C7 #10     C10    2    2   37    1     123.781    117.508      6.273      0.493      0.598
 C7   C8 #11     C9     2    2    3    1     122.778    111.297     11.481      1.449      0.545
 C7   C8 #11     H8     2    2    5    0     122.602    121.004      1.598      0.030      0.535
 C9   C8 #11     H8     3    2    5    1     114.442    117.291     -2.849      0.088      0.487
 O5   C9 #12     C8     7    3    2    1     120.217    122.623     -2.406      0.121      0.936
 O5   C9 #12     C16    7    3   37    1     121.503    119.968      1.535      0.038      0.734
 C8   C9 #12     C16    2    3   37    2     118.117    112.935      5.182      0.552      0.973
 C7   C10 #13    C11    2   37   37    1     120.558    119.695      0.863      0.012      0.712
 C7   C10 #13    C15    2   37   37    1     120.411    119.695      0.716      0.008      0.712
 C11  C10 #13    C15   37   37   37    0     118.994    119.977     -0.983      0.014      0.669
 C10  C11 #14    C12   37   37   37    0     120.441    119.977      0.464      0.003      0.669
 C10  C11 #14    H11   37   37    5    0     121.038    120.571      0.467      0.003      0.563
 C12  C11 #14    H11   37   37    5    0     118.520    120.571     -2.051      0.053      0.563
 C11  C12 #15    C13   37   37   37    0     120.053    119.977      0.076      0.000      0.669
 C11  C12 #15    H12   37   37    5    0     120.151    120.571     -0.420      0.002      0.563
 C13  C12 #15    H12   37   37    5    0     119.795    120.571     -0.776      0.007      0.563
 C12  C13 #16    C14   37   37   37    0     119.981    119.977      0.004      0.000      0.669
 C12  C13 #16    H13   37   37    5    0     120.011    120.571     -0.560      0.004      0.563
 C14  C13 #16    H13   37   37    5    0     120.006    120.571     -0.565      0.004      0.563
 C13  C14 #17    C15   37   37   37    0     120.094    119.977      0.117      0.000      0.669
 C13  C14 #17    H14   37   37    5    0     119.773    120.571     -0.798      0.008      0.563
 C15  C14 #17    H14   37   37    5    0     120.131    120.571     -0.440      0.002      0.563
 C10  C15 #18    C14   37   37   37    0     120.436    119.977      0.459      0.003      0.669
 C10  C15 #18    H15   37   37    5    0     120.908    120.571      0.337      0.001      0.563
 C14  C15 #18    H15   37   37    5    0     118.648    120.571     -1.923      0.046      0.563
 C9   C16 #19    C17    3   37   37    1     118.052    114.475      3.577      0.218      0.798
 C9   C16 #19    C21    3   37   37    1     122.515    114.475      8.040      1.067      0.798
 C17  C16 #19    C21   37   37   37    0     119.424    119.977     -0.553      0.004      0.669
 C16  C17 #20    C18   37   37   37    0     120.324    119.977      0.347      0.002      0.669
 C16  C17 #20    H17   37   37    5    0     120.452    120.571     -0.119      0.000      0.563
 C18  C17 #20    H17   37   37    5    0     119.224    120.571     -1.347      0.023      0.563
 C17  C18 #21    C19   37   37   37    0     119.990    119.977      0.013      0.000      0.669
 C17  C18 #21    H18   37   37    5    0     119.941    120.571     -0.630      0.005      0.563
 C19  C18 #21    H18   37   37    5    0     120.068    120.571     -0.503      0.003      0.563
 C18  C19 #22    C20   37   37   37    0     120.071    119.977      0.094      0.000      0.669
 C18  C19 #22    H19   37   37    5    0     119.814    120.571     -0.757      0.007      0.563
 C20  C19 #22    H19   37   37    5    0     120.113    120.571     -0.458      0.003      0.563
 C19  C20 #23    C21   37   37   37    0     120.158    119.977      0.181      0.000      0.669
 C19  C20 #23    H20   37   37    5    0     119.522    120.571     -1.049      0.014      0.563
 C21  C20 #23    H20   37   37    5    0     120.318    120.571     -0.253      0.001      0.563
 C16  C21 #24    C20   37   37   37    0     120.026    119.977      0.049      0.000      0.669
 C16  C21 #24    H21   37   37    5    0     121.790    120.571      1.219      0.018      0.563
 C20  C21 #24    H21   37   37    5    0     118.174    120.571     -2.397      0.072      0.563

     TOTAL ANGLE STRAIN ENERGY =    10.3517


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C6   O4 #1      C7    57    6    2    0     121.854      7.069      0.016      0.083      0.300
 C7   O4 #1      C6     2    6   57    0     121.854      7.069      0.022      0.115      0.300
 C2   N1 #3      C3     1   55    1    0     115.787     -4.159      0.034     -0.107      0.300
 C3   N1 #3      C2     1   55    1    0     115.787     -4.159      0.013     -0.042      0.300
 C2   N1 #3      C6     1   55   57    0     118.250     -2.356      0.034     -0.034      0.166
 C6   N1 #3      C2    57   55    1    0     118.250     -2.356      0.025     -0.032      0.211
 C3   N1 #3      C6     1   55   57    0     125.826      5.220      0.013      0.029      0.166
 C6   N1 #3      C3    57   55    1    0     125.826      5.220      0.025      0.070      0.211
 C4   N2 #4      C5     1   55    1    0     114.697     -5.249      0.014     -0.055      0.300
 C5   N2 #4      C4     1   55    1    0     114.697     -5.249      0.035     -0.138      0.300
 C4   N2 #4      C6     1   55   57    0     125.975      5.369      0.014      0.031      0.166
 C6   N2 #4      C4    57   55    1    0     125.975      5.369      0.025      0.071      0.211
 C5   N2 #4      C6     1   55   57    0     119.322     -1.284      0.035     -0.019      0.166
 C6   N2 #4      C5    57   55    1    0     119.322     -1.284      0.025     -0.017      0.211
 N1   C2 #5      H22   55    1    5    0     109.279      0.772      0.034      0.026      0.397
 H22  C2 #5      N1     5    1   55    0     109.279      0.772      0.001      0.000      0.030
 N1   C2 #5      H23   55    1    5    0     109.861      1.354      0.034      0.046      0.397
 H23  C2 #5      N1     5    1   55    0     109.861      1.354      0.001      0.000      0.030
 N1   C2 #5      H24   55    1    5    0     110.996      2.489      0.034      0.085      0.397
 H24  C2 #5      N1     5    1   55    0     110.996      2.489      0.001      0.000      0.030
 H22  C2 #5      H23    5    1    5    0     110.673      1.837      0.001      0.000      0.115
 H23  C2 #5      H22    5    1    5    0     110.673      1.837      0.001      0.001      0.115
 H22  C2 #5      H24    5    1    5    0     108.276     -0.560      0.001      0.000      0.115
 H24  C2 #5      H22    5    1    5    0     108.276     -0.560      0.001      0.000      0.115
 H23  C2 #5      H24    5    1    5    0     107.738     -1.098      0.001      0.000      0.115
 H24  C2 #5      H23    5    1    5    0     107.738     -1.098      0.001      0.000      0.115
 N1   C3 #6      H31   55    1    5    0     109.681      1.174      0.013      0.016      0.397
 H31  C3 #6      N1     5    1   55    0     109.681      1.174     -0.001      0.000      0.030
 N1   C3 #6      H32   55    1    5    0     111.104      2.597      0.013      0.035      0.397
 H32  C3 #6      N1     5    1   55    0     111.104      2.597      0.001      0.000      0.030
 N1   C3 #6      H33   55    1    5    0     109.958      1.451      0.013      0.019      0.397
 H33  C3 #6      N1     5    1   55    0     109.958      1.451     -0.001      0.000      0.030
 H31  C3 #6      H32    5    1    5    0     107.276     -1.560     -0.001      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     107.276     -1.560      0.001     -0.001      0.115
 H31  C3 #6      H33    5    1    5    0     111.681      2.845     -0.001     -0.001      0.115
 H33  C3 #6      H31    5    1    5    0     111.681      2.845     -0.001     -0.001      0.115
 H32  C3 #6      H33    5    1    5    0     107.096     -1.740      0.001     -0.001      0.115
 H33  C3 #6      H32    5    1    5    0     107.096     -1.740     -0.001      0.001      0.115
 N2   C4 #7      H41   55    1    5    0     109.817      1.310      0.014      0.018      0.397
 H41  C4 #7      N2     5    1   55    0     109.817      1.310     -0.001      0.000      0.030
 N2   C4 #7      H42   55    1    5    0     110.554      2.047      0.014      0.029      0.397
 H42  C4 #7      N2     5    1   55    0     110.554      2.047      0.002      0.000      0.030
 N2   C4 #7      H43   55    1    5    0     110.018      1.511      0.014      0.021      0.397
 H43  C4 #7      N2     5    1   55    0     110.018      1.511     -0.002      0.000      0.030
 H41  C4 #7      H42    5    1    5    0     108.079     -0.757     -0.001      0.000      0.115
 H42  C4 #7      H41    5    1    5    0     108.079     -0.757      0.002      0.000      0.115
 H41  C4 #7      H43    5    1    5    0     111.757      2.921     -0.001     -0.001      0.115
 H43  C4 #7      H41    5    1    5    0     111.757      2.921     -0.002     -0.001      0.115
 H42  C4 #7      H43    5    1    5    0     106.556     -2.280      0.002     -0.001      0.115
 H43  C4 #7      H42    5    1    5    0     106.556     -2.280     -0.002      0.001      0.115
 N2   C5 #8      H51   55    1    5    0     110.039      1.532      0.035      0.053      0.397
 H51  C5 #8      N2     5    1   55    0     110.039      1.532      0.002      0.000      0.030
 N2   C5 #8      H52   55    1    5    0     109.340      0.833      0.035      0.029      0.397
 H52  C5 #8      N2     5    1   55    0     109.340      0.833      0.000      0.000      0.030
 N2   C5 #8      H53   55    1    5    0     110.552      2.045      0.035      0.071      0.397
 H53  C5 #8      N2     5    1   55    0     110.552      2.045      0.001      0.000      0.030
 H51  C5 #8      H52    5    1    5    0     109.032      0.196      0.002      0.000      0.115
 H52  C5 #8      H51    5    1    5    0     109.032      0.196      0.000      0.000      0.115
 H51  C5 #8      H53    5    1    5    0     106.914     -1.922      0.002     -0.001      0.115
 H53  C5 #8      H51    5    1    5    0     106.914     -1.922      0.001      0.000      0.115
 H52  C5 #8      H53    5    1    5    0     110.925      2.089      0.000      0.000      0.115
 H53  C5 #8      H52    5    1    5    0     110.925      2.089      0.001      0.000      0.115
 O4   C6 #9      N1     6   57   55    0     114.664     -4.593      0.016     -0.054      0.300
 N1   C6 #9      O4    55   57    6    0     114.664     -4.593      0.025     -0.087      0.300
 O4   C6 #9      N2     6   57   55    0     115.975     -3.282      0.016     -0.038      0.300
 N2   C6 #9      O4    55   57    6    0     115.975     -3.282      0.025     -0.062      0.300
 N1   C6 #9      N2    55   57   55    0     129.356      2.880      0.025      0.023      0.125
 N2   C6 #9      N1    55   57   55    0     129.356      2.880      0.025      0.023      0.125
 O4   C7 #10     C8     6    2    2    0     124.429      3.162      0.022      0.099      0.576
 C8   C7 #10     O4     2    2    6    0     124.429      3.162      0.014      0.013      0.118
 O4   C7 #10     C10    6    2   37    2     111.764     -2.677      0.022     -0.044      0.300
 C10  C7 #10     O4    37    2    6    2     111.764     -2.677      0.026     -0.052      0.300
 C8   C7 #10     C10    2    2   37    2     123.781      6.273      0.014      0.032      0.143
 C10  C7 #10     C8    37    2    2    2     123.781      6.273      0.026      0.069      0.172
 C7   C8 #11     C9     2    2    3    2     122.778     11.481      0.014      0.063      0.155
 C9   C8 #11     C7     3    2    2    2     122.778     11.481      0.019      0.061      0.112
 C7   C8 #11     H8     2    2    5    0     122.602      1.598      0.014      0.012      0.207
 H8   C8 #11     C7     5    2    2    0     122.602      1.598      0.000      0.000      0.157
 C9   C8 #11     H8     3    2    5    1     114.442     -2.849      0.019     -0.036      0.264
 H8   C8 #11     C9     5    2    3    1     114.442     -2.849      0.000      0.000      0.156
 O5   C9 #12     C8     7    3    2    1     120.217     -2.406      0.003     -0.014      0.794
 C8   C9 #12     O5     2    3    7    1     120.217     -2.406      0.019     -0.024      0.214
 O5   C9 #12     C16    7    3   37    2     121.503      1.535      0.003      0.008      0.707
 C16  C9 #12     O5    37    3    7    2     121.503      1.535      0.031      0.001      0.007
 C8   C9 #12     C16    2    3   37    3     118.117      5.182      0.019      0.074      0.300
 C16  C9 #12     C8    37    3    2    3     118.117      5.182      0.031      0.122      0.300
 C7   C10 #13    C11    2   37   37    1     120.558      0.863      0.026      0.018      0.321
 C11  C10 #13    C7    37   37    2    1     120.558      0.863      0.029      0.015      0.235
 C7   C10 #13    C15    2   37   37    1     120.411      0.716      0.026      0.015      0.321
 C15  C10 #13    C7    37   37    2    1     120.411      0.716      0.027      0.011      0.235
 C11  C10 #13    C15   37   37   37    0     118.994     -0.983      0.029      0.029     -0.411
 C15  C10 #13    C11   37   37   37    0     118.994     -0.983      0.027      0.027     -0.411
 C10  C11 #14    C12   37   37   37    0     120.441      0.464      0.029     -0.014     -0.411
 C12  C11 #14    C10   37   37   37    0     120.441      0.464      0.023     -0.011     -0.411
 C10  C11 #14    H11   37   37    5    0     121.038      0.467      0.029      0.008      0.250
 H11  C11 #14    C10    5   37   37    0     121.038      0.467      0.003      0.001      0.279
 C12  C11 #14    H11   37   37    5    0     118.520     -2.051      0.023     -0.029      0.250
 H11  C11 #14    C12    5   37   37    0     118.520     -2.051      0.003     -0.004      0.279
 C11  C12 #15    C13   37   37   37    0     120.053      0.076      0.023     -0.002     -0.411
 C13  C12 #15    C11   37   37   37    0     120.053      0.076      0.019     -0.001     -0.411
 C11  C12 #15    H12   37   37    5    0     120.151     -0.420      0.023     -0.006      0.250
 H12  C12 #15    C11    5   37   37    0     120.151     -0.420      0.004     -0.001      0.279
 C13  C12 #15    H12   37   37    5    0     119.795     -0.776      0.019     -0.009      0.250
 H12  C12 #15    C13    5   37   37    0     119.795     -0.776      0.004     -0.002      0.279
 C12  C13 #16    C14   37   37   37    0     119.981      0.004      0.019      0.000     -0.411
 C14  C13 #16    C12   37   37   37    0     119.981      0.004      0.019      0.000     -0.411
 C12  C13 #16    H13   37   37    5    0     120.011     -0.560      0.019     -0.007      0.250
 H13  C13 #16    C12    5   37   37    0     120.011     -0.560      0.004     -0.001      0.279
 C14  C13 #16    H13   37   37    5    0     120.006     -0.565      0.019     -0.007      0.250
 H13  C13 #16    C14    5   37   37    0     120.006     -0.565      0.004     -0.001      0.279
 C13  C14 #17    C15   37   37   37    0     120.094      0.117      0.019     -0.002     -0.411
 C15  C14 #17    C13   37   37   37    0     120.094      0.117      0.023     -0.003     -0.411
 C13  C14 #17    H14   37   37    5    0     119.773     -0.798      0.019     -0.010      0.250
 H14  C14 #17    C13    5   37   37    0     119.773     -0.798      0.003     -0.002      0.279
 C15  C14 #17    H14   37   37    5    0     120.131     -0.440      0.023     -0.006      0.250
 H14  C14 #17    C15    5   37   37    0     120.131     -0.440      0.003     -0.001      0.279
 C10  C15 #18    C14   37   37   37    0     120.436      0.459      0.027     -0.013     -0.411
 C14  C15 #18    C10   37   37   37    0     120.436      0.459      0.023     -0.011     -0.411
 C10  C15 #18    H15   37   37    5    0     120.908      0.337      0.027      0.006      0.250
 H15  C15 #18    C10    5   37   37    0     120.908      0.337      0.002      0.000      0.279
 C14  C15 #18    H15   37   37    5    0     118.648     -1.923      0.023     -0.027      0.250
 H15  C15 #18    C14    5   37   37    0     118.648     -1.923      0.002     -0.002      0.279
 C9   C16 #19    C17    3   37   37    1     118.052      3.577      0.031      0.050      0.179
 C17  C16 #19    C9    37   37    3    1     118.052      3.577      0.027      0.053      0.217
 C9   C16 #19    C21    3   37   37    1     122.515      8.040      0.031      0.113      0.179
 C21  C16 #19    C9    37   37    3    1     122.515      8.040      0.028      0.122      0.217
 C17  C16 #19    C21   37   37   37    0     119.424     -0.553      0.027      0.016     -0.411
 C21  C16 #19    C17   37   37   37    0     119.424     -0.553      0.028      0.016     -0.411
 C16  C17 #20    C18   37   37   37    0     120.324      0.347      0.027     -0.010     -0.411
 C18  C17 #20    C16   37   37   37    0     120.324      0.347      0.022     -0.008     -0.411
 C16  C17 #20    H17   37   37    5    0     120.452     -0.119      0.027     -0.002      0.250
 H17  C17 #20    C16    5   37   37    0     120.452     -0.119      0.005      0.000      0.279
 C18  C17 #20    H17   37   37    5    0     119.224     -1.347      0.022     -0.018      0.250
 H17  C17 #20    C18    5   37   37    0     119.224     -1.347      0.005     -0.005      0.279
 C17  C18 #21    C19   37   37   37    0     119.990      0.013      0.022      0.000     -0.411
 C19  C18 #21    C17   37   37   37    0     119.990      0.013      0.019      0.000     -0.411
 C17  C18 #21    H18   37   37    5    0     119.941     -0.630      0.022     -0.009      0.250
 H18  C18 #21    C17    5   37   37    0     119.941     -0.630      0.004     -0.002      0.279
 C19  C18 #21    H18   37   37    5    0     120.068     -0.503      0.019     -0.006      0.250
 H18  C18 #21    C19    5   37   37    0     120.068     -0.503      0.004     -0.001      0.279
 C18  C19 #22    C20   37   37   37    0     120.071      0.094      0.019     -0.002     -0.411
 C20  C19 #22    C18   37   37   37    0     120.071      0.094      0.020     -0.002     -0.411
 C18  C19 #22    H19   37   37    5    0     119.814     -0.757      0.019     -0.009      0.250
 H19  C19 #22    C18    5   37   37    0     119.814     -0.757      0.004     -0.002      0.279
 C20  C19 #22    H19   37   37    5    0     120.113     -0.458      0.020     -0.006      0.250
 H19  C19 #22    C20    5   37   37    0     120.113     -0.458      0.004     -0.001      0.279
 C19  C20 #23    C21   37   37   37    0     120.158      0.181      0.020     -0.004     -0.411
 C21  C20 #23    C19   37   37   37    0     120.158      0.181      0.024     -0.004     -0.411
 C19  C20 #23    H20   37   37    5    0     119.522     -1.049      0.020     -0.013      0.250
 H20  C20 #23    C19    5   37   37    0     119.522     -1.049      0.004     -0.003      0.279
 C21  C20 #23    H20   37   37    5    0     120.318     -0.253      0.024     -0.004      0.250
 H20  C20 #23    C21    5   37   37    0     120.318     -0.253      0.004     -0.001      0.279
 C16  C21 #24    C20   37   37   37    0     120.026      0.049      0.028     -0.001     -0.411
 C20  C21 #24    C16   37   37   37    0     120.026      0.049      0.024     -0.001     -0.411
 C16  C21 #24    H21   37   37    5    0     121.790      1.219      0.028      0.021      0.250
 H21  C21 #24    C16    5   37   37    0     121.790      1.219      0.001      0.001      0.279
 C20  C21 #24    H21   37   37    5    0     118.174     -2.397      0.024     -0.036      0.250
 H21  C21 #24    C20    5   37   37    0     118.174     -2.397      0.001     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7876


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C3   C6 #9          1 55  1 57         3.514       0.005      0.020
 C2   N1   C6   C3 #6          1 55 57  1        -3.592       0.006      0.020
 C3   N1   C6   C2 #5          1 55 57  1         3.903       0.007      0.020
 C4   N2   C5   C6 #9          1 55  1 57         0.756       0.000      0.020
 C4   N2   C6   C5 #8          1 55 57  1        -0.849       0.000      0.020
 C5   N2   C6   C4 #7          1 55 57  1         0.788       0.000      0.020
 O4   C6   N1   N2 #4          6 57 55 55         0.637       0.001      0.080
 O4   C6   N2   N1 #3          6 57 55 55        -0.644       0.001      0.080
 N1   C6   N2   O4 #1         55 57 55  6         0.749       0.001      0.080
 O4   C7   C8   C10 #13        6  2  2 37        -1.684       0.001      0.020
 O4   C7   C10  C8 #11         6  2 37  2         1.495       0.001      0.020
 C8   C7   C10  O4 #1          2  2 37  6        -1.671       0.001      0.020
 C7   C8   C9   H8 #37         2  2  3  5        -4.305       0.005      0.012
 C7   C8   H8   C9 #12         2  2  5  3         4.296       0.005      0.012
 C9   C8   H8   C7 #10         3  2  5  2        -3.975       0.004      0.012
 O5   C9   C8   C16 #19        7  3  2 37         4.026       0.046      0.130
 O5   C9   C16  C8 #11         7  3 37  2        -4.080       0.047      0.130
 C8   C9   C16  O5 #2          2  3 37  7         3.944       0.044      0.130
 C7   C10  C11  C15 #18        2 37 37 37        -1.928       0.003      0.031
 C7   C10  C15  C11 #14        2 37 37 37         1.925       0.003      0.031
 C11  C10  C15  C7 #10        37 37 37  2        -1.898       0.002      0.031
 C10  C11  C12  H11 #38       37 37 37  5        -0.336       0.000      0.015
 C10  C11  H11  C12 #15       37 37  5 37         0.338       0.000      0.015
 C12  C11  H11  C10 #13       37 37  5 37        -0.330       0.000      0.015
 C11  C12  C13  H12 #39       37 37 37  5        -0.402       0.000      0.015
 C11  C12  H12  C13 #16       37 37  5 37         0.403       0.000      0.015
 C13  C12  H12  C11 #14       37 37  5 37        -0.401       0.000      0.015
 C12  C13  C14  H13 #40       37 37 37  5        -0.467       0.000      0.015
 C12  C13  H13  C14 #17       37 37  5 37         0.467       0.000      0.015
 C14  C13  H13  C12 #15       37 37  5 37        -0.467       0.000      0.015
 C13  C14  C15  H14 #41       37 37 37  5        -0.510       0.000      0.015
 C13  C14  H14  C15 #18       37 37  5 37         0.509       0.000      0.015
 C15  C14  H14  C13 #16       37 37  5 37        -0.510       0.000      0.015
 C10  C15  C14  H15 #42       37 37 37  5         0.907       0.000      0.015
 C10  C15  H15  C14 #17       37 37  5 37        -0.911       0.000      0.015
 C14  C15  H15  C10 #13       37 37  5 37         0.891       0.000      0.015
 C9   C16  C17  C21 #24        3 37 37 37         0.930       0.001      0.027
 C9   C16  C21  C17 #20        3 37 37 37        -0.973       0.001      0.027
 C17  C16  C21  C9 #12        37 37 37  3         0.942       0.001      0.027
 C16  C17  C18  H17 #43       37 37 37  5        -0.123       0.000      0.015
 C16  C17  H17  C18 #21       37 37  5 37         0.124       0.000      0.015
 C18  C17  H17  C16 #19       37 37  5 37        -0.122       0.000      0.015
 C17  C18  C19  H18 #44       37 37 37  5        -0.309       0.000      0.015
 C17  C18  H18  C19 #22       37 37  5 37         0.309       0.000      0.015
 C19  C18  H18  C17 #20       37 37  5 37        -0.309       0.000      0.015
 C18  C19  C20  H19 #45       37 37 37  5        -0.499       0.000      0.015
 C18  C19  H19  C20 #23       37 37  5 37         0.498       0.000      0.015
 C20  C19  H19  C18 #21       37 37  5 37        -0.499       0.000      0.015
 C19  C20  C21  H20 #46       37 37 37  5        -0.493       0.000      0.015
 C19  C20  H20  C21 #24       37 37  5 37         0.490       0.000      0.015
 C21  C20  H20  C19 #22       37 37  5 37        -0.494       0.000      0.015
 C16  C21  C20  H21 #47       37 37 37  5         1.022       0.000      0.015
 C16  C21  H21  C20 #23       37 37  5 37        -1.041       0.000      0.015
 C20  C21  H21  C16 #19       37 37  5 37         1.004       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1886


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O4   C6 #9      N1 #3      C2        6  57  55   1     0      -1.900     0.011   0.000  10.000   0.000
 O4   C6 #9      N1 #3      C3        6  57  55   1     0    -177.469     0.020   0.000  10.000   0.000
 O4   C6 #9      N2 #4      C4        6  57  55   1     0    -174.225     0.101   0.000  10.000   0.000
 O4   C6 #9      N2 #4      C5        6  57  55   1     0       6.749     0.138   0.000  10.000   0.000
 O4   C7 #10     C8 #11     C9        6   2   2   3     0    -172.800     0.189   0.000  12.000   0.000
 O4   C7 #10     C8 #11     H8        6   2   2   5     0       2.088     0.016   0.000  12.000   0.000
 O4   C7 #10     C10 #13    C11       6   2  37  37     1    -115.088     1.640   0.000   2.000   0.000
 O4   C7 #10     C10 #13    C15       6   2  37  37     1      62.676     1.579   0.000   2.000   0.000
 O5   C9 #12     C8 #11     C7        7   3   2   2     1      48.947     1.425   0.362   1.978   0.000
 O5   C9 #12     C8 #11     H8        7   3   2   5     1    -126.323     1.328   0.000   2.046   0.000
 O5   C9 #12     C16 #19    C17       7   3  37  37     1      11.736     0.093   0.000   2.256   0.000
 O5   C9 #12     C16 #19    C21       7   3  37  37     1    -167.161     0.111   0.000   2.256   0.000
 N1   C6 #9      O4 #1      C7       55  57   6   2     0     -98.732     3.517   0.000   3.600   0.000
 N1   C6 #9      N2 #4      C4       55  57  55   1     0       6.608    -0.267  -0.428  12.044   0.000
 N1   C6 #9      N2 #4      C5       55  57  55   1     0    -172.418     0.208  -0.428  12.044   0.000
 N2   C6 #9      O4 #1      C7       55  57   6   2     0      81.977     3.530   0.000   3.600   0.000
 N2   C6 #9      N1 #3      C2       55  57  55   1     0     177.275     0.027  -0.428  12.044   0.000
 N2   C6 #9      N1 #3      C3       55  57  55   1     0       1.707    -0.417  -0.428  12.044   0.000
 C2   N1 #3      C3 #6      H31       1  55   1   5     0     115.414     0.000   0.000   0.000   0.000
 C2   N1 #3      C3 #6      H32       1  55   1   5     0      -3.018     0.000   0.000   0.000   0.000
 C2   N1 #3      C3 #6      H33       1  55   1   5     0    -121.403     0.000   0.000   0.000   0.000
 C3   N1 #3      C2 #5      H22       1  55   1   5     0    -113.685     0.000   0.000   0.000   0.000
 C3   N1 #3      C2 #5      H23       1  55   1   5     0     124.713     0.000   0.000   0.000   0.000
 C3   N1 #3      C2 #5      H24       1  55   1   5     0       5.662     0.000   0.000   0.000   0.000
 C4   N2 #4      C5 #8      H51       1  55   1   5     0     -23.998     0.000   0.000   0.000   0.000
 C4   N2 #4      C5 #8      H52       1  55   1   5     0      95.730     0.000   0.000   0.000   0.000
 C4   N2 #4      C5 #8      H53       1  55   1   5     0    -141.869     0.000   0.000   0.000   0.000
 C5   N2 #4      C4 #7      H41       1  55   1   5     0     106.338     0.000   0.000   0.000   0.000
 C5   N2 #4      C4 #7      H42       1  55   1   5     0     -12.833     0.000   0.000   0.000   0.000
 C5   N2 #4      C4 #7      H43       1  55   1   5     0    -130.252     0.000   0.000   0.000   0.000
 C6   O4 #1      C7 #10     C8       57   6   2   2     0       2.455     0.006   0.000   3.100   0.000
 C6   O4 #1      C7 #10     C10      57   6   2  37     2    -179.358     0.000   0.000   3.600   0.000
 C6   N1 #3      C2 #5      H22      57  55   1   5     0      70.305    -0.058   0.000  -0.058  -0.092
 C6   N1 #3      C2 #5      H23      57  55   1   5     0     -51.297    -0.040   0.000  -0.058  -0.092
 C6   N1 #3      C2 #5      H24      57  55   1   5     0    -170.348    -0.007   0.000  -0.058  -0.092
 C6   N1 #3      C3 #6      H31      57  55   1   5     0     -68.921    -0.055   0.000  -0.058  -0.092
 C6   N1 #3      C3 #6      H32      57  55   1   5     0     172.647    -0.004   0.000  -0.058  -0.092
 C6   N1 #3      C3 #6      H33      57  55   1   5     0      54.262    -0.040   0.000  -0.058  -0.092
 C6   N2 #4      C4 #7      H41      57  55   1   5     0     -72.728    -0.063   0.000  -0.058  -0.092
 C6   N2 #4      C4 #7      H42      57  55   1   5     0     168.102    -0.011   0.000  -0.058  -0.092
 C6   N2 #4      C4 #7      H43      57  55   1   5     0      50.682    -0.040   0.000  -0.058  -0.092
 C6   N2 #4      C5 #8      H51      57  55   1   5     0     155.135    -0.044   0.000  -0.058  -0.092
 C6   N2 #4      C5 #8      H52      57  55   1   5     0     -85.137    -0.092   0.000  -0.058  -0.092
 C6   N2 #4      C5 #8      H53      57  55   1   5     0      37.264    -0.050   0.000  -0.058  -0.092
 C7   C8 #11     C9 #12     C16       2   2   3  37     1    -135.618     1.223   0.000   2.500   0.000
 C7   C10 #13    C11 #14    C12       2  37  37  37     0     178.385     0.006   0.000   7.000   0.000
 C7   C10 #13    C11 #14    H11       2  37  37   5     0      -2.008     0.009   0.000   7.000   0.000
 C7   C10 #13    C15 #18    C14       2  37  37  37     0    -178.373     0.006   0.000   7.000   0.000
 C7   C10 #13    C15 #18    H15       2  37  37   5     0       2.684     0.015   0.000   7.000   0.000
 C8   C7 #10     C10 #13    C11       2   2  37  37     1      63.113     1.230   0.000   1.542   0.434
 C8   C7 #10     C10 #13    C15       2   2  37  37     1    -119.123     1.611   0.000   1.542   0.434
 C8   C9 #12     C16 #19    C17       2   3  37  37     1    -163.637     0.198   0.000   2.500   0.000
 C8   C9 #12     C16 #19    C21       2   3  37  37     1      17.466     0.225   0.000   2.500   0.000
 C9   C8 #11     C7 #10     C10       3   2   2  37     0       9.226     0.308   0.000  12.000   0.000
 C9   C16 #19    C17 #20    C18       3  37  37  37     0    -179.829     0.000   0.000   7.000   0.000
 C9   C16 #19    C17 #20    H17       3  37  37   5     0       0.028     0.000   0.000   7.000   0.000
 C9   C16 #19    C21 #24    C20       3  37  37  37     0     179.732     0.000   0.000   7.000   0.000
 C9   C16 #19    C21 #24    H21       3  37  37   5     0       0.935     0.002   0.000   7.000   0.000
 C10  C7 #10     C8 #11     H8       37   2   2   5     0    -175.886     0.062   0.000  12.000   0.000
 C10  C11 #14    C12 #15    C13      37  37  37  37     0      -0.319     0.000   0.000   7.000   0.000
 C10  C11 #14    C12 #15    H12      37  37  37   5     0     179.216     0.001   0.000   7.000   0.000
 C10  C15 #18    C14 #17    C13      37  37  37  37     0       0.289     0.000   0.000   7.000   0.000
 C10  C15 #18    C14 #17    H14      37  37  37   5     0    -179.121     0.002   0.000   7.000   0.000
 C11  C10 #13    C15 #18    C14      37  37  37  37     0      -0.574     0.001   0.000   7.000   0.000
 C11  C10 #13    C15 #18    H15      37  37  37   5     0    -179.518     0.000   0.000   7.000   0.000
 C11  C12 #15    C13 #16    C14      37  37  37  37     0       0.025     0.000   0.000   7.000   0.000
 C11  C12 #15    C13 #16    H13      37  37  37   5     0     179.485     0.001   0.000   7.000   0.000
 C12  C11 #14    C10 #13    C15      37  37  37  37     0       0.590     0.001   0.000   7.000   0.000
 C12  C13 #16    C14 #17    C15      37  37  37  37     0      -0.009     0.000   0.000   7.000   0.000
 C12  C13 #16    C14 #17    H14      37  37  37   5     0     179.403     0.001   0.000   7.000   0.000
 C13  C12 #15    C11 #14    H11      37  37  37   5     0    -179.936     0.000   0.000   7.000   0.000
 C13  C14 #17    C15 #18    H15      37  37  37   5     0     179.256     0.001   0.000   7.000   0.000
 C14  C13 #16    C12 #15    H12      37  37  37   5     0    -179.512     0.001   0.000   7.000   0.000
 C15  C10 #13    C11 #14    H11      37  37  37   5     0    -179.803     0.000   0.000   7.000   0.000
 C15  C14 #17    C13 #16    H13      37  37  37   5     0    -179.470     0.001   0.000   7.000   0.000
 C16  C9 #12     C8 #11     H8       37   3   2   5     1      49.111     1.429   0.000   2.500   0.000
 C16  C17 #20    C18 #21    C19      37  37  37  37     0       0.348     0.000   0.000   7.000   0.000
 C16  C17 #20    C18 #21    H18      37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 C16  C21 #24    C20 #23    C19      37  37  37  37     0      -0.256     0.000   0.000   7.000   0.000
 C16  C21 #24    C20 #23    H20      37  37  37   5     0    -179.685     0.000   0.000   7.000   0.000
 C17  C16 #19    C21 #24    C20      37  37  37  37     0       0.849     0.002   0.000   7.000   0.000
 C17  C16 #19    C21 #24    H21      37  37  37   5     0    -177.948     0.009   0.000   7.000   0.000
 C17  C18 #21    C19 #22    C20      37  37  37  37     0       0.255     0.000   0.000   7.000   0.000
 C17  C18 #21    C19 #22    H19      37  37  37   5     0     179.679     0.000   0.000   7.000   0.000
 C18  C17 #20    C16 #19    C21      37  37  37  37     0      -0.897     0.002   0.000   7.000   0.000
 C18  C19 #22    C20 #23    C21      37  37  37  37     0      -0.300     0.000   0.000   7.000   0.000
 C18  C19 #22    C20 #23    H20      37  37  37   5     0     179.133     0.002   0.000   7.000   0.000
 C19  C18 #21    C17 #20    H17      37  37  37   5     0    -179.511     0.001   0.000   7.000   0.000
 C19  C20 #23    C21 #24    H21      37  37  37   5     0     178.584     0.004   0.000   7.000   0.000
 C20  C19 #22    C18 #21    H18      37  37  37   5     0    -179.388     0.001   0.000   7.000   0.000
 C21  C16 #19    C17 #20    H17      37  37  37   5     0     178.960     0.002   0.000   7.000   0.000
 C21  C20 #23    C19 #22    H19      37  37  37   5     0    -179.723     0.000   0.000   7.000   0.000
 H11  C11 #14    C12 #15    H12       5  37  37   5     0      -0.402     0.000   0.000   7.000   0.000
 H12  C12 #15    C13 #16    H13       5  37  37   5     0      -0.051     0.000   0.000   7.000   0.000
 H13  C13 #16    C14 #17    H14       5  37  37   5     0      -0.058     0.000   0.000   7.000   0.000
 H14  C14 #17    C15 #18    H15       5  37  37   5     0      -0.155     0.000   0.000   7.000   0.000
 H17  C17 #20    C18 #21    H18       5  37  37   5     0       0.132     0.000   0.000   7.000   0.000
 H18  C18 #21    C19 #22    H19       5  37  37   5     0       0.037     0.000   0.000   7.000   0.000
 H19  C19 #22    C20 #23    H20       5  37  37   5     0      -0.290     0.000   0.000   7.000   0.000
 H20  C20 #23    C21 #24    H21       5  37  37   5     0      -0.844     0.002   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    19.1061


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.953    53.305   112.410   -59.105   -58.386    19.035

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O4 #1       2.612    2.688    4.141   -1.453   -9.833  3.771  0.068 
 C2 #5      N2 #4       3.733   -0.067    0.091   -0.158  -26.857  3.819  0.068 
 C3 #6      O4 #1       3.669   -0.066    0.096   -0.162   -7.038  3.771  0.068 
 C3 #6      N2 #4       3.059    0.396    0.971   -0.575  -32.675  3.819  0.068 
 C4 #7      O4 #1       3.681   -0.067    0.092   -0.159   -7.015  3.771  0.068 
 C4 #7      N1 #3       3.065    0.383    0.952   -0.569  -32.615  3.819  0.068 
 C4 #7      C2 #5       4.542   -0.043    0.010   -0.053   17.326  3.938  0.068 
 C4 #7      C3 #6       2.978    0.947    1.776   -0.829   26.281  3.938  0.068 
 C5 #8      O4 #1       2.668    2.135    3.404   -1.269   -9.630  3.771  0.068 
 C5 #8      N1 #3       3.742   -0.067    0.088   -0.156  -26.796  3.819  0.068 
 C5 #8      C3 #6       4.533   -0.043    0.011   -0.054   17.362  3.938  0.068 
 C7 #10     O5 #2       2.975    0.796    1.518   -0.722   -2.266  3.916  0.061 
 C7 #10     N1 #3       3.212    0.320    0.832   -0.513   -3.073  3.975  0.064 
 C7 #10     N2 #4       3.097    0.585    1.232   -0.648   -3.185  3.975  0.064 
 C7 #10     C2 #5       3.350    0.237    0.712   -0.475    2.309  4.075  0.067 
 C7 #10     C3 #6       4.582   -0.047    0.014   -0.062    1.695  4.075  0.067 
 C7 #10     C4 #7       4.438   -0.054    0.022   -0.076    1.749  4.075  0.067 
 C7 #10     C5 #8       3.198    0.541    1.181   -0.640    2.417  4.075  0.067 
 C8 #11     N1 #3       3.541   -0.002    0.271   -0.273   10.451  3.975  0.064 
 C8 #11     N2 #4       3.337    0.141    0.542   -0.400   11.078  3.975  0.064 
 C8 #11     C2 #5       3.854   -0.057    0.135   -0.192   -5.647  4.075  0.067 
 C8 #11     C3 #6       4.676   -0.043    0.011   -0.054   -4.664  4.075  0.067 
 C8 #11     C4 #7       4.396   -0.056    0.025   -0.081   -4.958  4.075  0.067 
 C8 #11     C5 #8       3.571    0.026    0.340   -0.314   -6.087  4.075  0.067 
 C8 #11     C6 #9       2.867    2.092    3.332   -1.239   -9.804  4.055  0.066 
 C9 #12     O4 #1       3.793   -0.067    0.069   -0.136   -6.531  3.799  0.067 
 C9 #12     C6 #9       4.346   -0.052    0.019   -0.071   30.023  3.938  0.068 
 C10 #13    O5 #2       3.045    0.572    1.195   -0.623   -1.737  3.916  0.061 
 C10 #13    N1 #3       4.415   -0.048    0.016   -0.064   -1.760  3.975  0.064 
 C10 #13    N2 #4       4.354   -0.051    0.020   -0.071   -1.785  3.975  0.064 
 C10 #13    C2 #5       4.209   -0.064    0.044   -0.108    1.084  4.075  0.067 
 C10 #13    C5 #8       4.139   -0.066    0.054   -0.120    1.102  4.075  0.067 
 C10 #13    C6 #9       3.653   -0.018    0.243   -0.261    1.618  4.055  0.066 
 C10 #13    C9 #12      2.979    1.529    2.577   -1.048    1.096  4.095  0.067 
 C11 #14    O4 #1       3.432    0.034    0.340   -0.306    2.303  3.936  0.063 
 C11 #14    O5 #2       3.463    0.008    0.279   -0.271    8.081  3.916  0.061 
 C11 #14    C2 #5       4.540   -0.049    0.016   -0.065   -5.313  4.075  0.067 
 C11 #14    C6 #9       4.652   -0.043    0.011   -0.054   -8.971  4.055  0.066 
 C11 #14    C8 #11      3.180    0.908    1.721   -0.813    1.568  4.193  0.068 
 C11 #14    C9 #12      3.304    0.342    0.881   -0.539   -6.971  4.095  0.067 
 C12 #15    O5 #2       4.311   -0.047    0.017   -0.065    6.511  3.916  0.061 
 C12 #15    C7 #10      3.781   -0.020    0.246   -0.266   -0.471  4.193  0.068 
 C12 #15    C8 #11      4.509   -0.058    0.026   -0.084    1.482  4.193  0.068 
 C12 #15    C9 #12      4.428   -0.056    0.024   -0.080   -5.221  4.095  0.067 
 C13 #16    C7 #10      4.279   -0.066    0.052   -0.119   -0.556  4.193  0.068 
 C13 #16    C10 #13     2.805    3.822    5.631   -1.810   -0.372  4.193  0.068 
 C14 #17    O4 #1       4.291   -0.051    0.020   -0.071    2.464  3.936  0.063 
 C14 #17    O5 #2       4.454   -0.041    0.011   -0.052    6.304  3.916  0.061 
 C14 #17    C7 #10      3.779   -0.019    0.248   -0.267   -0.471  4.193  0.068 
 C14 #17    C8 #11      4.779   -0.045    0.012   -0.057    1.399  4.193  0.068 
 C14 #17    C11 #14     2.789    4.045    5.923   -1.878    1.974  4.193  0.068 
 C15 #18    O4 #1       2.999    0.787    1.516   -0.729    2.630  3.936  0.063 
 C15 #18    O5 #2       3.640   -0.043    0.153   -0.196    7.695  3.916  0.061 
 C15 #18    C5 #8       4.095   -0.066    0.062   -0.129   -5.882  4.075  0.067 
 C15 #18    C6 #9       4.276   -0.060    0.033   -0.093   -9.751  4.055  0.066 
 C15 #18    C8 #11      3.554    0.115    0.513   -0.397    1.406  4.193  0.068 
 C15 #18    C9 #12      3.957   -0.064    0.103   -0.167   -5.835  4.095  0.067 
 C15 #18    C12 #15     2.790    4.030    5.903   -1.873    1.973  4.193  0.068 
 C16 #19    C7 #10      3.694    0.017    0.326   -0.310    0.277  4.193  0.068 
 C16 #19    C10 #13     4.205   -0.068    0.065   -0.133    0.191  4.193  0.068 
 C16 #19    C11 #14     4.154   -0.068    0.076   -0.144   -1.021  4.193  0.068 
 C17 #20    O5 #2       2.804    1.675    2.730   -1.055    7.462  3.916  0.061 
 C17 #20    C8 #11      3.804   -0.027    0.229   -0.256    1.314  4.193  0.068 
 C18 #21    O5 #2       4.196   -0.053    0.025   -0.077    6.687  3.916  0.061 
 C18 #21    C9 #12      3.770   -0.041    0.189   -0.230   -4.590  4.095  0.067 
 C19 #22    C9 #12      4.287   -0.062    0.037   -0.099   -5.391  4.095  0.067 
 C19 #22    C16 #19     2.800    3.894    5.726   -1.832   -1.130  4.193  0.068 
 C20 #23    C8 #11      4.359   -0.064    0.041   -0.105    1.532  4.193  0.068 
 C20 #23    C9 #12      3.807   -0.048    0.167   -0.215   -4.546  4.095  0.067 
 C20 #23    C17 #20     2.790    4.030    5.903   -1.873    1.973  4.193  0.068 
 C21 #24    O5 #2       3.633   -0.042    0.156   -0.198    5.781  3.916  0.061 
 C21 #24    C7 #10      4.049   -0.065    0.106   -0.170   -0.587  4.193  0.068 
 C21 #24    C8 #11      2.970    2.109    3.369   -1.259    1.678  4.193  0.068 
 C21 #24    C10 #13     4.729   -0.047    0.014   -0.062   -0.296  4.193  0.068 
 C21 #24    C11 #14     4.530   -0.057    0.025   -0.082    1.631  4.193  0.068 
 C21 #24    C18 #21     2.795    3.961    5.814   -1.852    1.970  4.193  0.068 
 H22 #25    O4 #1       2.705    0.154    0.424   -0.270    0.000  3.325  0.035 
 H22 #25    C3 #6       3.177    0.005    0.132   -0.126    0.000  3.599  0.028 
 H22 #25    C6 #9       2.797    0.234    0.511   -0.277    0.000  3.563  0.029 
 H22 #25    C7 #10      2.957    0.222    0.470   -0.247    0.000  3.793  0.025 
 H22 #25    C8 #11      3.259    0.027    0.159   -0.132    0.000  3.793  0.025 
 H22 #25    C10 #13     3.768   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H22 #25    C11 #14     3.879   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H23 #26    O4 #1       2.481    0.587    1.056   -0.470    0.000  3.325  0.035 
 H23 #26    C3 #6       3.255   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H23 #26    C6 #9       2.677    0.437    0.803   -0.366    0.000  3.563  0.029 
 H23 #26    C7 #10      3.376   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H23 #26    C10 #13     3.924   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H24 #27    C3 #6       2.539    0.912    1.447   -0.535    0.000  3.599  0.028 
 H24 #27    C6 #9       3.341   -0.023    0.065   -0.088    0.000  3.563  0.029 
 H31 #28    N2 #4       3.183   -0.025    0.078   -0.103    0.000  3.409  0.033 
 H31 #28    C2 #5       3.193    0.001    0.124   -0.122    0.000  3.599  0.028 
 H31 #28    C4 #7       2.811    0.246    0.524   -0.278    0.000  3.599  0.028 
 H31 #28    C6 #9       2.883    0.139    0.367   -0.227    0.000  3.563  0.029 
 H32 #29    C2 #5       2.530    0.948    1.495   -0.547    0.000  3.599  0.028 
 H32 #29    C6 #9       3.384   -0.025    0.055   -0.081    0.000  3.563  0.029 
 H32 #29    H24 #27     2.088    0.728    1.148   -0.420    0.000  2.970  0.022 
 H33 #30    N2 #4       3.027    0.001    0.143   -0.142    0.000  3.409  0.033 
 H33 #30    C2 #5       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H33 #30    C4 #7       2.706    0.423    0.779   -0.356    0.000  3.599  0.028 
 H33 #30    C6 #9       2.799    0.231    0.506   -0.275    0.000  3.563  0.029 
 H41 #31    N1 #3       3.213   -0.027    0.069   -0.097    0.000  3.409  0.033 
 H41 #31    C3 #6       2.843    0.207    0.466   -0.259    0.000  3.599  0.028 
 H41 #31    C5 #8       3.118    0.022    0.165   -0.143    0.000  3.599  0.028 
 H41 #31    C6 #9       2.912    0.115    0.329   -0.213    0.000  3.563  0.029 
 H41 #31    H31 #28     2.925   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H41 #31    H33 #30     2.187    0.425    0.737   -0.312    0.000  2.970  0.022 
 H42 #32    C5 #8       2.510    1.033    1.608   -0.575    0.000  3.599  0.028 
 H42 #32    C6 #9       3.376   -0.025    0.057   -0.082    0.000  3.563  0.029 
 H43 #33    N1 #3       3.019    0.003    0.148   -0.145    0.000  3.409  0.033 
 H43 #33    C3 #6       2.685    0.469    0.843   -0.374    0.000  3.599  0.028 
 H43 #33    C5 #8       3.278   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H43 #33    C6 #9       2.783    0.253    0.538   -0.286    0.000  3.563  0.029 
 H43 #33    H31 #28     2.138    0.556    0.917   -0.361    0.000  2.970  0.022 
 H43 #33    H33 #30     2.705   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H51 #34    C4 #7       2.543    0.895    1.424   -0.529    0.000  3.599  0.028 
 H51 #34    C6 #9       3.314   -0.021    0.072   -0.092    0.000  3.563  0.029 
 H51 #34    H41 #31     3.012   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H51 #34    H42 #32     2.181    0.439    0.756   -0.318    0.000  2.970  0.022 
 H52 #35    O4 #1       2.937    0.006    0.164   -0.158    0.000  3.325  0.035 
 H52 #35    C4 #7       3.031    0.057    0.228   -0.171    0.000  3.599  0.028 
 H52 #35    C6 #9       2.920    0.109    0.319   -0.210    0.000  3.563  0.029 
 H52 #35    C7 #10      2.963    0.215    0.459   -0.244    0.000  3.793  0.025 
 H52 #35    C8 #11      3.040    0.141    0.348   -0.207    0.000  3.793  0.025 
 H52 #35    C9 #12      3.886   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H52 #35    C10 #13     3.884   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H52 #35    C15 #18     3.907   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H52 #35    H42 #32     2.905   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H53 #36    O4 #1       2.419    0.805    1.358   -0.553    0.000  3.325  0.035 
 H53 #36    C4 #7       3.340   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H53 #36    C6 #9       2.630    0.549    0.959   -0.410    0.000  3.563  0.029 
 H53 #36    C7 #10      3.076    0.114    0.305   -0.191    0.000  3.793  0.025 
 H53 #36    C8 #11      3.826   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H53 #36    C10 #13     3.690   -0.024    0.035   -0.059    0.000  3.793  0.025 
 H53 #36    C15 #18     3.393   -0.003    0.098   -0.102    0.000  3.793  0.025 
 H8 #37     O4 #1       2.730    0.129    0.383   -0.254   -2.885  3.325  0.035 
 H8 #37     O5 #2       3.136   -0.033    0.064   -0.097   -6.683  3.280  0.036 
 H8 #37     N1 #3       3.148   -0.021    0.089   -0.110  -12.979  3.409  0.033 
 H8 #37     N2 #4       2.950    0.027    0.195   -0.168  -13.838  3.409  0.033 
 H8 #37     C2 #5       3.747   -0.026    0.017   -0.043    6.422  3.599  0.028 
 H8 #37     C4 #7       3.715   -0.027    0.019   -0.046    6.476  3.599  0.028 
 H8 #37     C5 #8       3.506   -0.027    0.039   -0.067    6.858  3.599  0.028 
 H8 #37     C6 #9       2.630    0.551    0.962   -0.411   15.741  3.563  0.029 
 H8 #37     C10 #13     3.483   -0.014    0.072   -0.086    0.300  3.793  0.025 
 H8 #37     C16 #19     2.820    0.429    0.764   -0.335    1.122  3.793  0.025 
 H8 #37     C21 #24     2.945    0.236    0.490   -0.254   -2.495  3.793  0.025 
 H8 #37     H52 #35     3.047   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H11 #38    C7 #10      2.734    0.624    1.032   -0.408    0.648  3.793  0.025 
 H11 #38    C8 #11      3.089    0.106    0.292   -0.187   -2.152  3.793  0.025 
 H11 #38    C9 #12      3.166    0.016    0.150   -0.134    7.270  3.633  0.027 
 H11 #38    C13 #16     3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H11 #38    C14 #17     3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #38    C15 #18     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H11 #38    C16 #19     3.657   -0.023    0.039   -0.062    1.158  3.793  0.025 
 H11 #38    C21 #24     3.762   -0.025    0.027   -0.052   -1.960  3.793  0.025 
 H12 #39    C10 #13     3.415   -0.006    0.091   -0.097    0.306  3.793  0.025 
 H12 #39    C14 #17     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H12 #39    C15 #18     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H12 #39    H11 #38     2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H13 #40    C10 #13     3.893   -0.024    0.018   -0.041    0.359  3.793  0.025 
 H13 #40    C11 #14     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #40    C15 #18     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #40    H12 #39     2.477    0.056    0.196   -0.140    2.217  2.970  0.022 
 H14 #41    C10 #13     3.413   -0.006    0.092   -0.098    0.306  3.793  0.025 
 H14 #41    C11 #14     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H14 #41    C12 #15     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H14 #41    H13 #40     2.477    0.056    0.196   -0.140    2.217  2.970  0.022 
 H15 #42    O4 #1       2.938    0.006    0.163   -0.158   -3.579  3.325  0.035 
 H15 #42    C5 #8       3.323   -0.018    0.076   -0.094    7.228  3.599  0.028 
 H15 #42    C7 #10      2.727    0.645    1.059   -0.415    0.650  3.793  0.025 
 H15 #42    C8 #11      3.743   -0.024    0.029   -0.054   -1.781  3.793  0.025 
 H15 #42    C11 #14     3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H15 #42    C12 #15     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H15 #42    C13 #16     3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H15 #42    H53 #36     2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 H15 #42    H14 #41     2.463    0.063    0.209   -0.146    2.230  2.970  0.022 
 H17 #43    O5 #2       2.504    0.442    0.858   -0.415  -11.115  3.280  0.036 
 H17 #43    C9 #12      2.679    0.530    0.924   -0.394    6.425  3.633  0.027 
 H17 #43    C19 #22     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H17 #43    C20 #23     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H17 #43    C21 #24     3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H18 #44    C16 #19     3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H18 #44    C20 #23     3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H18 #44    C21 #24     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H18 #44    H17 #43     2.470    0.059    0.202   -0.143    2.223  2.970  0.022 
 H19 #45    C16 #19     3.888   -0.024    0.018   -0.042    1.090  3.793  0.025 
 H19 #45    C17 #20     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H19 #45    C21 #24     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H19 #45    H18 #44     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H20 #46    C16 #19     3.413   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H20 #46    C17 #20     3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H20 #46    C18 #21     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H20 #46    H19 #45     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H21 #47    C7 #10      3.565   -0.020    0.054   -0.074    0.665  3.793  0.025 
 H21 #47    C8 #11      2.666    0.832    1.312   -0.479   -2.487  3.793  0.025 
 H21 #47    C9 #12      2.793    0.304    0.606   -0.301    6.167  3.633  0.027 
 H21 #47    C17 #20     3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H21 #47    C18 #21     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H21 #47    C19 #22     3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H21 #47    H22 #25     3.140   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H21 #47    H8 #37      2.541    0.027    0.147   -0.119    2.884  2.970  0.022 
 H21 #47    H20 #46     2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: DUYRAQ

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    P2 #2        26    N1 #3         8    H1 #4        23
 N2 #5         8    H2 #6        23    C1 #7         1    C2 #8         1
 C3 #9         1    C4 #10        1    C5 #11        1    C6 #12        1
 C7 #13        1    C8 #14        1    C9 #15        1    H11 #16       5
 H12 #17       5    H31 #18       5    H32 #19       5    H33 #20       5
 H41 #21       5    H42 #22       5    H43 #23       5    H51 #24       5
 H52 #25       5    H53 #26       5    H71 #27       5    H72 #28       5
 H73 #29       5    H81 #30       5    H82 #31       5    H83 #32       5
 H91 #33       5    H92 #34       5    H93 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      P2 #2       P      N1 #3       NR     H1 #4       HNR 
 N2 #5       NR     H2 #6       HNR    C1 #7       CR     C2 #8       CR  
 C3 #9       CR     C4 #10      CR     C5 #11      CR     C6 #12      CR  
 C7 #13      CR     C8 #14      CR     C9 #15      CR     H11 #16     HC  
 H12 #17     HC     H31 #18     HC     H32 #19     HC     H33 #20     HC  
 H41 #21     HC     H42 #22     HC     H43 #23     HC     H51 #24     HC  
 H52 #25     HC     H53 #26     HC     H71 #27     HC     H72 #28     HC  
 H73 #29     HC     H81 #30     HC     H82 #31     HC     H83 #32     HC  
 H91 #33     HC     H92 #34     HC     H93 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.223    P2 #2     -0.223    N1 #3     -0.471    H1 #4      0.360
 N2 #5     -0.471    H2 #6      0.360    C1 #7      0.334    C2 #8      0.167
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.167
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H11 #16    0.000
 H12 #17    0.000    H31 #18    0.000    H32 #19    0.000    H33 #20    0.000
 H41 #21    0.000    H42 #22    0.000    H43 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H71 #27    0.000    H72 #28    0.000
 H73 #29    0.000    H81 #30    0.000    H82 #31    0.000    H83 #32    0.000
 H91 #33    0.000    H92 #34    0.000    H93 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    N1 #3      0.000    H1 #4      0.000
 N2 #5      0.000    H2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H11 #16    0.000
 H12 #17    0.000    H31 #18    0.000    H32 #19    0.000    H33 #20    0.000
 H41 #21    0.000    H42 #22    0.000    H43 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H71 #27    0.000    H72 #28    0.000
 H73 #29    0.000    H81 #30    0.000    H82 #31    0.000    H83 #32    0.000
 H91 #33    0.000    H92 #34    0.000    H93 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.03902
 
 Bond Stretching          3.16716
 Angle Bending            9.04659
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.07849
 Bond Torsion
     Rotatable Bonds      0.68130
     Ring Bonds           8.84550
     Total Torsion        9.52679
 Nonbonded
     vdW Repulsion       54.27032
     vdW Attraction     -34.77342
     Net vdW             19.49690
 Electrostatic           22.72309
 
     RMS gradient =  1.35E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      N1 #3         26    8     0      1.695    1.699   -0.004     0.004     4.027
 P1 #1      C1 #7         26    1     0      1.846    1.830    0.016     0.049     2.790
 P1 #1      C2 #8         26    1     0      1.884    1.830    0.054     0.529     2.790
 P2 #2      N2 #5         26    8     0      1.695    1.699   -0.004     0.004     4.027
 P2 #2      C1 #7         26    1     0      1.846    1.830    0.016     0.049     2.790
 P2 #2      C6 #12        26    1     0      1.884    1.830    0.054     0.530     2.790
 N1 #3      H1 #4          8   23     0      1.024    1.019    0.005     0.011     6.490
 N1 #3      N2 #5          8    8     0      1.430    1.420    0.010     0.022     3.264
 N2 #5      H2 #6          8   23     0      1.024    1.019    0.005     0.011     6.490
 C1 #7      H11 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #7      H12 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #8      C3 #9          1    1     0      1.544    1.508    0.036     0.379     4.258
 C2 #8      C4 #10         1    1     0      1.534    1.508    0.026     0.202     4.258
 C2 #8      C5 #11         1    1     0      1.544    1.508    0.036     0.366     4.258
 C3 #9      H31 #18        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #9      H32 #19        1    5     0      1.097    1.093    0.004     0.004     4.766
 C3 #9      H33 #20        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #10     H41 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     H42 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #10     H43 #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #11     H51 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #11     H52 #25        1    5     0      1.097    1.093    0.004     0.004     4.766
 C5 #11     H53 #26        1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #12     C7 #13         1    1     0      1.534    1.508    0.026     0.202     4.258
 C6 #12     C8 #14         1    1     0      1.544    1.508    0.036     0.366     4.258
 C6 #12     C9 #15         1    1     0      1.544    1.508    0.036     0.379     4.258
 C7 #13     H71 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #13     H72 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H73 #29        1    5     0      1.097    1.093    0.004     0.006     4.766
 C8 #14     H81 #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #14     H82 #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #14     H83 #32        1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #15     H91 #33        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #15     H92 #34        1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #15     H93 #35        1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     3.1672


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      C1     8   26    1    0      97.048     96.331      0.717      0.014      1.263
 N1   P1 #1      C2     8   26    1    0     101.886     96.331      5.555      0.821      1.263
 C1   P1 #1      C2     1   26    1    0     104.679     98.054      6.625      0.996      1.085
 N2   P2 #2      C1     8   26    1    0      97.051     96.331      0.720      0.014      1.263
 N2   P2 #2      C6     8   26    1    0     101.883     96.331      5.552      0.820      1.263
 C1   P2 #2      C6     1   26    1    0     104.676     98.054      6.622      0.995      1.085
 P1   N1 #3      H1    26    8   23    0     111.228    110.959      0.269      0.001      0.553
 P1   N1 #3      N2    26    8    8    0     116.866    110.816      6.050      0.805      1.047
 H1   N1 #3      N2    23    8    8    0     109.664    108.917      0.747      0.010      0.792
 P2   N2 #5      N1    26    8    8    0     116.863    110.816      6.047      0.804      1.047
 P2   N2 #5      H2    26    8   23    0     111.223    110.959      0.264      0.001      0.553
 N1   N2 #5      H2     8    8   23    0     109.665    108.917      0.748      0.010      0.792
 P1   C1 #7      P2    26    1   26    0     109.248    118.700     -9.452      1.305      0.625
 P1   C1 #7      H11   26    1    5    0     111.289    111.172      0.117      0.000      0.466
 P1   C1 #7      H12   26    1    5    0     109.342    111.172     -1.830      0.035      0.466
 P2   C1 #7      H11   26    1    5    0     109.340    111.172     -1.832      0.035      0.466
 P2   C1 #7      H12   26    1    5    0     111.295    111.172      0.123      0.000      0.466
 H11  C1 #7      H12    5    1    5    0     106.311    108.836     -2.525      0.073      0.516
 P1   C2 #8      C3    26    1    1    0     108.201    109.879     -1.678      0.052      0.833
 P1   C2 #8      C4    26    1    1    0     115.111    109.879      5.232      0.482      0.833
 P1   C2 #8      C5    26    1    1    0     108.093    109.879     -1.786      0.059      0.833
 C3   C2 #8      C4     1    1    1    0     108.578    109.608     -1.030      0.020      0.851
 C3   C2 #8      C5     1    1    1    0     107.875    109.608     -1.733      0.057      0.851
 C4   C2 #8      C5     1    1    1    0     108.764    109.608     -0.844      0.013      0.851
 C2   C3 #9      H31    1    1    5    0     111.840    110.549      1.291      0.023      0.636
 C2   C3 #9      H32    1    1    5    0     110.923    110.549      0.374      0.002      0.636
 C2   C3 #9      H33    1    1    5    0     111.823    110.549      1.274      0.022      0.636
 H31  C3 #9      H32    5    1    5    0     107.269    108.836     -1.567      0.028      0.516
 H31  C3 #9      H33    5    1    5    0     107.573    108.836     -1.263      0.018      0.516
 H32  C3 #9      H33    5    1    5    0     107.166    108.836     -1.670      0.032      0.516
 C2   C4 #10     H41    1    1    5    0     112.438    110.549      1.889      0.049      0.636
 C2   C4 #10     H42    1    1    5    0     112.196    110.549      1.647      0.037      0.636
 C2   C4 #10     H43    1    1    5    0     110.596    110.549      0.047      0.000      0.636
 H41  C4 #10     H42    5    1    5    0     108.151    108.836     -0.685      0.005      0.516
 H41  C4 #10     H43    5    1    5    0     106.663    108.836     -2.173      0.054      0.516
 H42  C4 #10     H43    5    1    5    0     106.465    108.836     -2.371      0.065      0.516
 C2   C5 #11     H51    1    1    5    0     111.968    110.549      1.419      0.028      0.636
 C2   C5 #11     H52    1    1    5    0     110.919    110.549      0.370      0.002      0.636
 C2   C5 #11     H53    1    1    5    0     111.828    110.549      1.279      0.023      0.636
 H51  C5 #11     H52    5    1    5    0     107.117    108.836     -1.719      0.034      0.516
 H51  C5 #11     H53    5    1    5    0     107.534    108.836     -1.302      0.019      0.516
 H52  C5 #11     H53    5    1    5    0     107.218    108.836     -1.618      0.030      0.516
 P2   C6 #12     C7    26    1    1    0     115.110    109.879      5.231      0.481      0.833
 P2   C6 #12     C8    26    1    1    0     108.093    109.879     -1.786      0.059      0.833
 P2   C6 #12     C9    26    1    1    0     108.200    109.879     -1.679      0.052      0.833
 C7   C6 #12     C8     1    1    1    0     108.765    109.608     -0.843      0.013      0.851
 C7   C6 #12     C9     1    1    1    0     108.580    109.608     -1.028      0.020      0.851
 C8   C6 #12     C9     1    1    1    0     107.875    109.608     -1.733      0.057      0.851
 C6   C7 #13     H71    1    1    5    0     112.440    110.549      1.891      0.049      0.636
 C6   C7 #13     H72    1    1    5    0     112.196    110.549      1.647      0.037      0.636
 C6   C7 #13     H73    1    1    5    0     110.595    110.549      0.046      0.000      0.636
 H71  C7 #13     H72    5    1    5    0     108.151    108.836     -0.685      0.005      0.516
 H71  C7 #13     H73    5    1    5    0     106.665    108.836     -2.171      0.054      0.516
 H72  C7 #13     H73    5    1    5    0     106.464    108.836     -2.372      0.065      0.516
 C6   C8 #14     H81    1    1    5    0     111.828    110.549      1.279      0.023      0.636
 C6   C8 #14     H82    1    1    5    0     111.968    110.549      1.419      0.028      0.636
 C6   C8 #14     H83    1    1    5    0     110.918    110.549      0.369      0.002      0.636
 H81  C8 #14     H82    5    1    5    0     107.536    108.836     -1.300      0.019      0.516
 H81  C8 #14     H83    5    1    5    0     107.217    108.836     -1.619      0.030      0.516
 H82  C8 #14     H83    5    1    5    0     107.116    108.836     -1.720      0.034      0.516
 C6   C9 #15     H91    1    1    5    0     111.842    110.549      1.293      0.023      0.636
 C6   C9 #15     H92    1    1    5    0     110.923    110.549      0.374      0.002      0.636
 C6   C9 #15     H93    1    1    5    0     111.823    110.549      1.274      0.022      0.636
 H91  C9 #15     H92    5    1    5    0     107.269    108.836     -1.567      0.028      0.516
 H91  C9 #15     H93    5    1    5    0     107.573    108.836     -1.263      0.018      0.516
 H92  C9 #15     H93    5    1    5    0     107.163    108.836     -1.673      0.032      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.0466


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      C1     8   26    1    0      97.048      0.717     -0.004     -0.002      0.300
 C1   P1 #1      N1     1   26    8    0      97.048      0.717      0.016      0.009      0.300
 N1   P1 #1      C2     8   26    1    0     101.886      5.555     -0.004     -0.015      0.300
 C2   P1 #1      N1     1   26    8    0     101.886      5.555      0.054      0.227      0.300
 C1   P1 #1      C2     1   26    1    0     104.679      6.625      0.016      0.080      0.300
 C2   P1 #1      C1     1   26    1    0     104.679      6.625      0.054      0.270      0.300
 N2   P2 #2      C1     8   26    1    0      97.051      0.720     -0.004     -0.002      0.300
 C1   P2 #2      N2     1   26    8    0      97.051      0.720      0.016      0.009      0.300
 N2   P2 #2      C6     8   26    1    0     101.883      5.552     -0.004     -0.015      0.300
 C6   P2 #2      N2     1   26    8    0     101.883      5.552      0.054      0.227      0.300
 C1   P2 #2      C6     1   26    1    0     104.676      6.622      0.016      0.079      0.300
 C6   P2 #2      C1     1   26    1    0     104.676      6.622      0.054      0.271      0.300
 P1   N1 #3      H1    26    8   23    0     111.228      0.269     -0.004     -0.001      0.350
 H1   N1 #3      P1    23    8   26    0     111.228      0.269      0.005      0.000      0.050
 P1   N1 #3      N2    26    8    8    0     116.866      6.050     -0.004     -0.027      0.500
 N2   N1 #3      P1     8    8   26    0     116.866      6.050      0.010      0.045      0.300
 H1   N1 #3      N2    23    8    8    0     109.664      0.747      0.005      0.001      0.100
 N2   N1 #3      H1     8    8   23    0     109.664      0.747      0.010      0.005      0.300
 P2   N2 #5      N1    26    8    8    0     116.863      6.047     -0.004     -0.027      0.500
 N1   N2 #5      P2     8    8   26    0     116.863      6.047      0.010      0.045      0.300
 P2   N2 #5      H2    26    8   23    0     111.223      0.264     -0.004     -0.001      0.350
 H2   N2 #5      P2    23    8   26    0     111.223      0.264      0.005      0.000      0.050
 N1   N2 #5      H2     8    8   23    0     109.665      0.748      0.010      0.006      0.300
 H2   N2 #5      N1    23    8    8    0     109.665      0.748      0.005      0.001      0.100
 P1   C1 #7      P2    26    1   26    0     109.248     -9.452      0.016     -0.189      0.500
 P2   C1 #7      P1    26    1   26    0     109.248     -9.452      0.016     -0.189      0.500
 P1   C1 #7      H11   26    1    5    0     111.289      0.117      0.016      0.002      0.350
 H11  C1 #7      P1     5    1   26    0     111.289      0.117      0.000      0.000      0.050
 P1   C1 #7      H12   26    1    5    0     109.342     -1.830      0.016     -0.026      0.350
 H12  C1 #7      P1     5    1   26    0     109.342     -1.830      0.000      0.000      0.050
 P2   C1 #7      H11   26    1    5    0     109.340     -1.832      0.016     -0.026      0.350
 H11  C1 #7      P2     5    1   26    0     109.340     -1.832      0.000      0.000      0.050
 P2   C1 #7      H12   26    1    5    0     111.295      0.123      0.016      0.002      0.350
 H12  C1 #7      P2     5    1   26    0     111.295      0.123      0.000      0.000      0.050
 H11  C1 #7      H12    5    1    5    0     106.311     -2.525      0.000      0.000      0.115
 H12  C1 #7      H11    5    1    5    0     106.311     -2.525      0.000      0.000      0.115
 P1   C2 #8      C3    26    1    1    0     108.201     -1.678      0.054     -0.114      0.500
 C3   C2 #8      P1     1    1   26    0     108.201     -1.678      0.036     -0.046      0.300
 P1   C2 #8      C4    26    1    1    0     115.111      5.232      0.054      0.356      0.500
 C4   C2 #8      P1     1    1   26    0     115.111      5.232      0.026      0.104      0.300
 P1   C2 #8      C5    26    1    1    0     108.093     -1.786      0.054     -0.121      0.500
 C5   C2 #8      P1     1    1   26    0     108.093     -1.786      0.036     -0.048      0.300
 C3   C2 #8      C4     1    1    1    0     108.578     -1.030      0.036     -0.019      0.206
 C4   C2 #8      C3     1    1    1    0     108.578     -1.030      0.026     -0.014      0.206
 C3   C2 #8      C5     1    1    1    0     107.875     -1.733      0.036     -0.033      0.206
 C5   C2 #8      C3     1    1    1    0     107.875     -1.733      0.036     -0.032      0.206
 C4   C2 #8      C5     1    1    1    0     108.764     -0.844      0.026     -0.012      0.206
 C5   C2 #8      C4     1    1    1    0     108.764     -0.844      0.036     -0.016      0.206
 C2   C3 #9      H31    1    1    5    0     111.840      1.291      0.036      0.027      0.227
 H31  C3 #9      C2     5    1    1    0     111.840      1.291      0.004      0.001      0.070
 C2   C3 #9      H32    1    1    5    0     110.923      0.374      0.036      0.008      0.227
 H32  C3 #9      C2     5    1    1    0     110.923      0.374      0.004      0.000      0.070
 C2   C3 #9      H33    1    1    5    0     111.823      1.274      0.036      0.027      0.227
 H33  C3 #9      C2     5    1    1    0     111.823      1.274      0.003      0.001      0.070
 H31  C3 #9      H32    5    1    5    0     107.269     -1.567      0.004     -0.002      0.115
 H32  C3 #9      H31    5    1    5    0     107.269     -1.567      0.004     -0.002      0.115
 H31  C3 #9      H33    5    1    5    0     107.573     -1.263      0.004     -0.001      0.115
 H33  C3 #9      H31    5    1    5    0     107.573     -1.263      0.003     -0.001      0.115
 H32  C3 #9      H33    5    1    5    0     107.166     -1.670      0.004     -0.002      0.115
 H33  C3 #9      H32    5    1    5    0     107.166     -1.670      0.003     -0.002      0.115
 C2   C4 #10     H41    1    1    5    0     112.438      1.889      0.026      0.028      0.227
 H41  C4 #10     C2     5    1    1    0     112.438      1.889      0.001      0.000      0.070
 C2   C4 #10     H42    1    1    5    0     112.196      1.647      0.026      0.025      0.227
 H42  C4 #10     C2     5    1    1    0     112.196      1.647      0.002      0.000      0.070
 C2   C4 #10     H43    1    1    5    0     110.596      0.047      0.026      0.001      0.227
 H43  C4 #10     C2     5    1    1    0     110.596      0.047      0.004      0.000      0.070
 H41  C4 #10     H42    5    1    5    0     108.151     -0.685      0.001      0.000      0.115
 H42  C4 #10     H41    5    1    5    0     108.151     -0.685      0.002      0.000      0.115
 H41  C4 #10     H43    5    1    5    0     106.663     -2.173      0.001     -0.001      0.115
 H43  C4 #10     H41    5    1    5    0     106.663     -2.173      0.004     -0.003      0.115
 H42  C4 #10     H43    5    1    5    0     106.465     -2.371      0.002     -0.001      0.115
 H43  C4 #10     H42    5    1    5    0     106.465     -2.371      0.004     -0.003      0.115
 C2   C5 #11     H51    1    1    5    0     111.968      1.419      0.036      0.029      0.227
 H51  C5 #11     C2     5    1    1    0     111.968      1.419      0.003      0.001      0.070
 C2   C5 #11     H52    1    1    5    0     110.919      0.370      0.036      0.008      0.227
 H52  C5 #11     C2     5    1    1    0     110.919      0.370      0.004      0.000      0.070
 C2   C5 #11     H53    1    1    5    0     111.828      1.279      0.036      0.026      0.227
 H53  C5 #11     C2     5    1    1    0     111.828      1.279      0.004      0.001      0.070
 H51  C5 #11     H52    5    1    5    0     107.117     -1.719      0.003     -0.001      0.115
 H52  C5 #11     H51    5    1    5    0     107.117     -1.719      0.004     -0.002      0.115
 H51  C5 #11     H53    5    1    5    0     107.534     -1.302      0.003     -0.001      0.115
 H53  C5 #11     H51    5    1    5    0     107.534     -1.302      0.004     -0.001      0.115
 H52  C5 #11     H53    5    1    5    0     107.218     -1.618      0.004     -0.002      0.115
 H53  C5 #11     H52    5    1    5    0     107.218     -1.618      0.004     -0.002      0.115
 P2   C6 #12     C7    26    1    1    0     115.110      5.231      0.054      0.356      0.500
 C7   C6 #12     P2     1    1   26    0     115.110      5.231      0.026      0.104      0.300
 P2   C6 #12     C8    26    1    1    0     108.093     -1.786      0.054     -0.122      0.500
 C8   C6 #12     P2     1    1   26    0     108.093     -1.786      0.036     -0.048      0.300
 P2   C6 #12     C9    26    1    1    0     108.200     -1.679      0.054     -0.114      0.500
 C9   C6 #12     P2     1    1   26    0     108.200     -1.679      0.036     -0.046      0.300
 C7   C6 #12     C8     1    1    1    0     108.765     -0.843      0.026     -0.011      0.206
 C8   C6 #12     C7     1    1    1    0     108.765     -0.843      0.036     -0.016      0.206
 C7   C6 #12     C9     1    1    1    0     108.580     -1.028      0.026     -0.014      0.206
 C9   C6 #12     C7     1    1    1    0     108.580     -1.028      0.036     -0.019      0.206
 C8   C6 #12     C9     1    1    1    0     107.875     -1.733      0.036     -0.032      0.206
 C9   C6 #12     C8     1    1    1    0     107.875     -1.733      0.036     -0.033      0.206
 C6   C7 #13     H71    1    1    5    0     112.440      1.891      0.026      0.028      0.227
 H71  C7 #13     C6     5    1    1    0     112.440      1.891      0.001      0.000      0.070
 C6   C7 #13     H72    1    1    5    0     112.196      1.647      0.026      0.025      0.227
 H72  C7 #13     C6     5    1    1    0     112.196      1.647      0.002      0.000      0.070
 C6   C7 #13     H73    1    1    5    0     110.595      0.046      0.026      0.001      0.227
 H73  C7 #13     C6     5    1    1    0     110.595      0.046      0.004      0.000      0.070
 H71  C7 #13     H72    5    1    5    0     108.151     -0.685      0.001      0.000      0.115
 H72  C7 #13     H71    5    1    5    0     108.151     -0.685      0.002      0.000      0.115
 H71  C7 #13     H73    5    1    5    0     106.665     -2.171      0.001     -0.001      0.115
 H73  C7 #13     H71    5    1    5    0     106.665     -2.171      0.004     -0.003      0.115
 H72  C7 #13     H73    5    1    5    0     106.464     -2.372      0.002     -0.001      0.115
 H73  C7 #13     H72    5    1    5    0     106.464     -2.372      0.004     -0.003      0.115
 C6   C8 #14     H81    1    1    5    0     111.828      1.279      0.036      0.026      0.227
 H81  C8 #14     C6     5    1    1    0     111.828      1.279      0.004      0.001      0.070
 C6   C8 #14     H82    1    1    5    0     111.968      1.419      0.036      0.029      0.227
 H82  C8 #14     C6     5    1    1    0     111.968      1.419      0.003      0.001      0.070
 C6   C8 #14     H83    1    1    5    0     110.918      0.369      0.036      0.008      0.227
 H83  C8 #14     C6     5    1    1    0     110.918      0.369      0.004      0.000      0.070
 H81  C8 #14     H82    5    1    5    0     107.536     -1.300      0.004     -0.001      0.115
 H82  C8 #14     H81    5    1    5    0     107.536     -1.300      0.003     -0.001      0.115
 H81  C8 #14     H83    5    1    5    0     107.217     -1.619      0.004     -0.002      0.115
 H83  C8 #14     H81    5    1    5    0     107.217     -1.619      0.004     -0.002      0.115
 H82  C8 #14     H83    5    1    5    0     107.116     -1.720      0.003     -0.001      0.115
 H83  C8 #14     H82    5    1    5    0     107.116     -1.720      0.004     -0.002      0.115
 C6   C9 #15     H91    1    1    5    0     111.842      1.293      0.036      0.027      0.227
 H91  C9 #15     C6     5    1    1    0     111.842      1.293      0.004      0.001      0.070
 C6   C9 #15     H92    1    1    5    0     110.923      0.374      0.036      0.008      0.227
 H92  C9 #15     C6     5    1    1    0     110.923      0.374      0.004      0.000      0.070
 C6   C9 #15     H93    1    1    5    0     111.823      1.274      0.036      0.026      0.227
 H93  C9 #15     C6     5    1    1    0     111.823      1.274      0.003      0.001      0.070
 H91  C9 #15     H92    5    1    5    0     107.269     -1.567      0.004     -0.002      0.115
 H92  C9 #15     H91    5    1    5    0     107.269     -1.567      0.004     -0.002      0.115
 H91  C9 #15     H93    5    1    5    0     107.573     -1.263      0.004     -0.001      0.115
 H93  C9 #15     H91    5    1    5    0     107.573     -1.263      0.003     -0.001      0.115
 H92  C9 #15     H93    5    1    5    0     107.163     -1.673      0.004     -0.002      0.115
 H93  C9 #15     H92    5    1    5    0     107.163     -1.673      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0785


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   P1   C1   C2 #8          8 26  1  1        69.621       0.000      0.000
 N1   P1   C2   C1 #7          8 26  1  1       -71.935       0.000      0.000
 C1   P1   C2   N1 #3          1 26  1  8        74.094       0.000      0.000
 N2   P2   C1   C6 #12         8 26  1  1        69.625       0.000      0.000
 N2   P2   C6   C1 #7          8 26  1  1       -71.937       0.000      0.000
 C1   P2   C6   N2 #5          1 26  1  8        74.096       0.000      0.000
 P1   N1   H1   N2 #5         26  8 23  8       -45.453       0.000      0.000
 P1   N1   N2   H1 #4         26  8  8 23        48.133       0.000      0.000
 H1   N1   N2   P1 #1         23  8  8 26       -44.867       0.000      0.000
 P2   N2   N1   H2 #6         26  8  8 23        48.141       0.000      0.000
 P2   N2   H2   N1 #3         26  8 23  8       -45.459       0.000      0.000
 N1   N2   H2   P2 #2          8  8 23 26        44.875       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #3      N2 #5      P2       26   8   8  26     0     -20.431     0.278   0.000   0.000   0.375
 P1   N1 #3      N2 #5      H2       26   8   8  23     0     107.298     0.335   0.000   0.000   0.375
 P1   C1 #7      P2 #2      N2       26   1  26   8     5      -4.338     0.371   0.000   0.000   0.376
 P1   C1 #7      P2 #2      C6       26   1  26   1     0      99.954     0.337   0.000   0.000   0.450
 P1   C2 #8      C3 #9      H31      26   1   1   5     0     -56.365     0.003   0.000   0.000   0.300
 P1   C2 #8      C3 #9      H32      26   1   1   5     0    -176.076     0.003   0.000   0.000   0.300
 P1   C2 #8      C3 #9      H33      26   1   1   5     0      64.356     0.004   0.000   0.000   0.300
 P1   C2 #8      C4 #10     H41      26   1   1   5     0      59.092     0.000   0.000   0.000   0.300
 P1   C2 #8      C4 #10     H42      26   1   1   5     0     -63.083     0.002   0.000   0.000   0.300
 P1   C2 #8      C4 #10     H43      26   1   1   5     0     178.210     0.001   0.000   0.000   0.300
 P1   C2 #8      C5 #11     H51      26   1   1   5     0     -64.534     0.004   0.000   0.000   0.300
 P1   C2 #8      C5 #11     H52      26   1   1   5     0     175.866     0.004   0.000   0.000   0.300
 P1   C2 #8      C5 #11     H53      26   1   1   5     0      56.231     0.003   0.000   0.000   0.300
 P2   N2 #5      N1 #3      H1       26   8   8  23     0     107.307     0.335   0.000   0.000   0.375
 P2   C1 #7      P1 #1      N1       26   1  26   8     5      -4.346     0.371   0.000   0.000   0.376
 P2   C1 #7      P1 #1      C2       26   1  26   1     0      99.949     0.337   0.000   0.000   0.450
 P2   C6 #12     C7 #13     H71      26   1   1   5     0      59.092     0.000   0.000   0.000   0.300
 P2   C6 #12     C7 #13     H72      26   1   1   5     0     -63.083     0.002   0.000   0.000   0.300
 P2   C6 #12     C7 #13     H73      26   1   1   5     0     178.212     0.001   0.000   0.000   0.300
 P2   C6 #12     C8 #14     H81      26   1   1   5     0      56.232     0.003   0.000   0.000   0.300
 P2   C6 #12     C8 #14     H82      26   1   1   5     0     -64.536     0.004   0.000   0.000   0.300
 P2   C6 #12     C8 #14     H83      26   1   1   5     0     175.866     0.004   0.000   0.000   0.300
 P2   C6 #12     C9 #15     H91      26   1   1   5     0     -56.365     0.003   0.000   0.000   0.300
 P2   C6 #12     C9 #15     H92      26   1   1   5     0    -176.077     0.003   0.000   0.000   0.300
 P2   C6 #12     C9 #15     H93      26   1   1   5     0      64.357     0.004   0.000   0.000   0.300
 N1   P1 #1      C1 #7      H11       8  26   1   5     0    -125.179     0.442   0.000   0.000   0.450
 N1   P1 #1      C1 #7      H12       8  26   1   5     0     117.676     0.448   0.000   0.000   0.450
 N1   P1 #1      C2 #8      C3        8  26   1   1     0     -69.996     0.030   0.000   0.000   0.450
 N1   P1 #1      C2 #8      C4        8  26   1   1     0      51.637     0.021   0.000   0.000   0.450
 N1   P1 #1      C2 #8      C5        8  26   1   1     0     173.431     0.013   0.000   0.000   0.450
 N1   N2 #5      P2 #2      C1        8   8  26   1     5      14.330     0.410   0.000   0.000   0.474
 N1   N2 #5      P2 #2      C6        8   8  26   1     0     -92.342     0.266   0.000   0.000   0.474
 H1   N1 #3      P1 #1      C1       23   8  26   1     0    -112.638     0.457   0.000   0.000   0.474
 H1   N1 #3      P1 #1      C2       23   8  26   1     0     140.686     0.348   0.000   0.000   0.474
 H1   N1 #3      N2 #5      H2       23   8   8  23     0    -124.964     0.369   0.000   0.000   0.375
 N2   P2 #2      C1 #7      H11       8  26   1   5     0     117.675     0.448   0.000   0.000   0.450
 N2   P2 #2      C1 #7      H12       8  26   1   5     0    -125.178     0.442   0.000   0.000   0.450
 N2   P2 #2      C6 #12     C7        8  26   1   1     0      51.638     0.021   0.000   0.000   0.450
 N2   P2 #2      C6 #12     C8        8  26   1   1     0     173.431     0.013   0.000   0.000   0.450
 N2   P2 #2      C6 #12     C9        8  26   1   1     0     -69.996     0.030   0.000   0.000   0.450
 N2   N1 #3      P1 #1      C1        8   8  26   1     5      14.336     0.410   0.000   0.000   0.474
 N2   N1 #3      P1 #1      C2        8   8  26   1     0     -92.340     0.266   0.000   0.000   0.474
 H2   N2 #5      P2 #2      C1       23   8  26   1     0    -112.638     0.457   0.000   0.000   0.474
 H2   N2 #5      P2 #2      C6       23   8  26   1     0     140.690     0.348   0.000   0.000   0.474
 C1   P1 #1      C2 #8      C3        1  26   1   1     0    -170.643     0.026   0.000   0.000   0.450
 C1   P1 #1      C2 #8      C4        1  26   1   1     0     -49.010     0.036   0.000   0.000   0.450
 C1   P1 #1      C2 #8      C5        1  26   1   1     0      72.784     0.049   0.000   0.000   0.450
 C1   P2 #2      C6 #12     C7        1  26   1   1     0     -49.010     0.036   0.000   0.000   0.450
 C1   P2 #2      C6 #12     C8        1  26   1   1     0      72.783     0.049   0.000   0.000   0.450
 C1   P2 #2      C6 #12     C9        1  26   1   1     0    -170.644     0.026   0.000   0.000   0.450
 C2   P1 #1      C1 #7      H11       1  26   1   5     0     -20.884     0.328   0.000   0.000   0.450
 C2   P1 #1      C1 #7      H12       1  26   1   5     0    -138.028     0.357   0.000   0.000   0.450
 C3   C2 #8      C4 #10     H41       1   1   1   5     0    -179.479     0.000   0.639  -0.630   0.264
 C3   C2 #8      C4 #10     H42       1   1   1   5     0      58.346     0.031   0.639  -0.630   0.264
 C3   C2 #8      C4 #10     H43       1   1   1   5     0     -60.361     0.002   0.639  -0.630   0.264
 C3   C2 #8      C5 #11     H51       1   1   1   5     0     178.681     0.000   0.639  -0.630   0.264
 C3   C2 #8      C5 #11     H52       1   1   1   5     0      59.082     0.020   0.639  -0.630   0.264
 C3   C2 #8      C5 #11     H53       1   1   1   5     0     -60.554    -0.001   0.639  -0.630   0.264
 C4   C2 #8      C3 #9      H31       1   1   1   5     0     178.058     0.000   0.639  -0.630   0.264
 C4   C2 #8      C3 #9      H32       1   1   1   5     0      58.347     0.031   0.639  -0.630   0.264
 C4   C2 #8      C3 #9      H33       1   1   1   5     0     -61.221    -0.010   0.639  -0.630   0.264
 C4   C2 #8      C5 #11     H51       1   1   1   5     0      61.094    -0.009   0.639  -0.630   0.264
 C4   C2 #8      C5 #11     H52       1   1   1   5     0     -58.506     0.029   0.639  -0.630   0.264
 C4   C2 #8      C5 #11     H53       1   1   1   5     0    -178.142     0.000   0.639  -0.630   0.264
 C5   C2 #8      C3 #9      H31       1   1   1   5     0      60.350     0.002   0.639  -0.630   0.264
 C5   C2 #8      C3 #9      H32       1   1   1   5     0     -59.361     0.016   0.639  -0.630   0.264
 C5   C2 #8      C3 #9      H33       1   1   1   5     0    -178.929     0.000   0.639  -0.630   0.264
 C5   C2 #8      C4 #10     H41       1   1   1   5     0     -62.338    -0.025   0.639  -0.630   0.264
 C5   C2 #8      C4 #10     H42       1   1   1   5     0     175.487     0.001   0.639  -0.630   0.264
 C5   C2 #8      C4 #10     H43       1   1   1   5     0      56.779     0.056   0.639  -0.630   0.264
 C6   P2 #2      C1 #7      H11       1  26   1   5     0    -138.033     0.357   0.000   0.000   0.450
 C6   P2 #2      C1 #7      H12       1  26   1   5     0     -20.886     0.328   0.000   0.000   0.450
 C7   C6 #12     C8 #14     H81       1   1   1   5     0    -178.142     0.000   0.639  -0.630   0.264
 C7   C6 #12     C8 #14     H82       1   1   1   5     0      61.090    -0.009   0.639  -0.630   0.264
 C7   C6 #12     C8 #14     H83       1   1   1   5     0     -58.508     0.029   0.639  -0.630   0.264
 C7   C6 #12     C9 #15     H91       1   1   1   5     0     178.058     0.000   0.639  -0.630   0.264
 C7   C6 #12     C9 #15     H92       1   1   1   5     0      58.346     0.031   0.639  -0.630   0.264
 C7   C6 #12     C9 #15     H93       1   1   1   5     0     -61.219    -0.010   0.639  -0.630   0.264
 C8   C6 #12     C7 #13     H71       1   1   1   5     0     -62.337    -0.025   0.639  -0.630   0.264
 C8   C6 #12     C7 #13     H72       1   1   1   5     0     175.488     0.001   0.639  -0.630   0.264
 C8   C6 #12     C7 #13     H73       1   1   1   5     0      56.783     0.055   0.639  -0.630   0.264
 C8   C6 #12     C9 #15     H91       1   1   1   5     0      60.348     0.002   0.639  -0.630   0.264
 C8   C6 #12     C9 #15     H92       1   1   1   5     0     -59.364     0.016   0.639  -0.630   0.264
 C8   C6 #12     C9 #15     H93       1   1   1   5     0    -178.929     0.000   0.639  -0.630   0.264
 C9   C6 #12     C7 #13     H71       1   1   1   5     0    -179.479     0.000   0.639  -0.630   0.264
 C9   C6 #12     C7 #13     H72       1   1   1   5     0      58.346     0.031   0.639  -0.630   0.264
 C9   C6 #12     C7 #13     H73       1   1   1   5     0     -60.360     0.002   0.639  -0.630   0.264
 C9   C6 #12     C8 #14     H81       1   1   1   5     0     -60.551    -0.001   0.639  -0.630   0.264
 C9   C6 #12     C8 #14     H82       1   1   1   5     0     178.681     0.000   0.639  -0.630   0.264
 C9   C6 #12     C8 #14     H83       1   1   1   5     0      59.082     0.020   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     9.5268


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    42.901    19.497    54.270   -34.773    22.723     0.681

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H2 #6      H1 #4       2.723   -0.020    0.013   -0.033   11.640  2.614  0.022 
 C1 #7      H1 #4       3.297   -0.033    0.030   -0.063    8.942  3.276  0.033 
 C1 #7      H2 #6       3.297   -0.033    0.030   -0.063    8.942  3.276  0.033 
 C2 #8      P2 #2       4.007   -0.085    0.299   -0.384   -2.283  4.310  0.119 
 C2 #8      N2 #5       3.559   -0.007    0.284   -0.291   -5.424  3.984  0.070 
 C3 #9      P2 #2       5.193   -0.060    0.010   -0.070    0.000  4.310  0.119 
 C3 #9      N1 #3       3.258    0.277    0.792   -0.516    0.000  3.984  0.070 
 C3 #9      N2 #5       4.314   -0.058    0.025   -0.083    0.000  3.984  0.070 
 C3 #9      C1 #7       4.306   -0.054    0.021   -0.075    0.000  3.938  0.068 
 C4 #10     P2 #2       3.776    0.048    0.612   -0.564    0.000  4.310  0.119 
 C4 #10     N1 #3       3.185    0.421    1.019   -0.597    0.000  3.984  0.070 
 C4 #10     N2 #5       3.386    0.110    0.513   -0.403    0.000  3.984  0.070 
 C4 #10     H2 #6       3.050   -0.024    0.081   -0.105    0.000  3.276  0.033 
 C4 #10     C1 #7       3.299    0.157    0.586   -0.429    0.000  3.938  0.068 
 C5 #11     P2 #2       4.892   -0.081    0.023   -0.104    0.000  4.310  0.119 
 C5 #11     N1 #3       4.136   -0.066    0.043   -0.109    0.000  3.984  0.070 
 C5 #11     C1 #7       3.436    0.036    0.365   -0.329    0.000  3.938  0.068 
 C6 #12     P1 #1       4.007   -0.085    0.299   -0.384   -2.283  4.310  0.119 
 C6 #12     N1 #3       3.559   -0.007    0.284   -0.291   -5.424  3.984  0.070 
 C7 #13     P1 #1       3.776    0.048    0.612   -0.564    0.000  4.310  0.119 
 C7 #13     N1 #3       3.385    0.110    0.513   -0.403    0.000  3.984  0.070 
 C7 #13     H1 #4       3.050   -0.024    0.081   -0.105    0.000  3.276  0.033 
 C7 #13     N2 #5       3.185    0.421    1.019   -0.597    0.000  3.984  0.070 
 C7 #13     C1 #7       3.299    0.157    0.586   -0.429    0.000  3.938  0.068 
 C8 #14     P1 #1       4.892   -0.081    0.023   -0.104    0.000  4.310  0.119 
 C8 #14     N2 #5       4.136   -0.066    0.043   -0.109    0.000  3.984  0.070 
 C8 #14     C1 #7       3.436    0.036    0.365   -0.329    0.000  3.938  0.068 
 C9 #15     P1 #1       5.194   -0.060    0.010   -0.070    0.000  4.310  0.119 
 C9 #15     N1 #3       4.314   -0.058    0.025   -0.083    0.000  3.984  0.070 
 C9 #15     N2 #5       3.258    0.277    0.792   -0.516    0.000  3.984  0.070 
 C9 #15     C1 #7       4.306   -0.054    0.021   -0.075    0.000  3.938  0.068 
 H11 #16    N1 #3       3.442   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H11 #16    N2 #5       3.368   -0.016    0.081   -0.097    0.000  3.667  0.028 
 H11 #16    C2 #8       2.879    0.167    0.406   -0.239    0.000  3.599  0.028 
 H11 #16    C4 #10      3.001    0.073    0.256   -0.183    0.000  3.599  0.028 
 H11 #16    C5 #11      3.005    0.071    0.252   -0.181    0.000  3.599  0.028 
 H11 #16    C6 #12      3.794   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H12 #17    N1 #3       3.368   -0.016    0.081   -0.097    0.000  3.667  0.028 
 H12 #17    N2 #5       3.442   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H12 #17    C2 #8       3.794   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H12 #17    C6 #12      2.879    0.167    0.406   -0.239    0.000  3.599  0.028 
 H12 #17    C7 #13      3.001    0.073    0.256   -0.183    0.000  3.599  0.028 
 H12 #17    C8 #14      3.005    0.071    0.252   -0.181    0.000  3.599  0.028 
 H31 #18    P1 #1       2.946    0.997    1.647   -0.650    0.000  4.087  0.039 
 H31 #18    N1 #3       3.641   -0.028    0.030   -0.058    0.000  3.667  0.028 
 H31 #18    C4 #10      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H31 #18    C5 #11      2.757    0.327    0.643   -0.316    0.000  3.599  0.028 
 H32 #19    P1 #1       3.779   -0.026    0.105   -0.130    0.000  4.087  0.039 
 H32 #19    C4 #10      2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H32 #19    C5 #11      2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H33 #20    P1 #1       3.019    0.740    1.295   -0.555    0.000  4.087  0.039 
 H33 #20    N1 #3       2.884    0.218    0.481   -0.263    0.000  3.667  0.028 
 H33 #20    N2 #5       3.920   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H33 #20    C4 #10      2.772    0.303    0.608   -0.305    0.000  3.599  0.028 
 H33 #20    C5 #11      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H41 #21    P1 #1       3.120    0.481    0.931   -0.451    0.000  4.087  0.039 
 H41 #21    P2 #2       3.269    0.233    0.567   -0.333    0.000  4.087  0.039 
 H41 #21    N1 #3       3.512   -0.026    0.048   -0.073    0.000  3.667  0.028 
 H41 #21    N2 #5       3.371   -0.016    0.080   -0.096    0.000  3.667  0.028 
 H41 #21    C1 #7       2.871    0.175    0.419   -0.243    0.000  3.599  0.028 
 H41 #21    C3 #9       3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H41 #21    C5 #11      2.790    0.276    0.569   -0.293    0.000  3.599  0.028 
 H41 #21    H11 #16     2.335    0.171    0.376   -0.205    0.000  2.970  0.022 
 H42 #22    P1 #1       3.150    0.419    0.843   -0.424    0.000  4.087  0.039 
 H42 #22    P2 #2       3.646   -0.003    0.162   -0.165    0.000  4.087  0.039 
 H42 #22    N1 #3       2.831    0.290    0.586   -0.297    0.000  3.667  0.028 
 H42 #22    N2 #5       2.867    0.240    0.514   -0.274    0.000  3.667  0.028 
 H42 #22    H2 #6       2.290    0.079    0.232   -0.153    0.000  2.792  0.021 
 H42 #22    C1 #7       3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H42 #22    C3 #9       2.751    0.338    0.659   -0.320    0.000  3.599  0.028 
 H42 #22    C5 #11      3.477   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H42 #22    H32 #19     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H42 #22    H33 #20     2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H43 #23    P1 #1       3.855   -0.033    0.082   -0.115    0.000  4.087  0.039 
 H43 #23    C3 #9       2.744    0.350    0.675   -0.325    0.000  3.599  0.028 
 H43 #23    C5 #11      2.718    0.399    0.745   -0.346    0.000  3.599  0.028 
 H43 #23    H32 #19     2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H43 #23    H33 #20     3.122   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H51 #24    P1 #1       3.020    0.738    1.292   -0.554    0.000  4.087  0.039 
 H51 #24    C1 #7       3.039    0.053    0.222   -0.169    0.000  3.599  0.028 
 H51 #24    C3 #9       3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H51 #24    C4 #10      2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H51 #24    H11 #16     2.339    0.166    0.369   -0.203    0.000  2.970  0.022 
 H51 #24    H41 #21     2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H51 #24    H43 #23     3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H52 #25    P1 #1       3.777   -0.026    0.105   -0.131    0.000  4.087  0.039 
 H52 #25    C3 #9       2.733    0.370    0.705   -0.334    0.000  3.599  0.028 
 H52 #25    C4 #10      2.739    0.358    0.687   -0.329    0.000  3.599  0.028 
 H52 #25    H31 #18     3.089   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H52 #25    H32 #19     2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H52 #25    H41 #21     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H52 #25    H43 #23     2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H53 #26    P1 #1       2.941    1.014    1.670   -0.656    0.000  4.087  0.039 
 H53 #26    C1 #7       3.825   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H53 #26    C3 #9       2.759    0.325    0.639   -0.315    0.000  3.599  0.028 
 H53 #26    C4 #10      3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H53 #26    H31 #18     2.565    0.019    0.131   -0.112    0.000  2.970  0.022 
 H53 #26    H32 #19     3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H71 #27    P1 #1       3.269    0.233    0.567   -0.333    0.000  4.087  0.039 
 H71 #27    P2 #2       3.120    0.481    0.931   -0.450    0.000  4.087  0.039 
 H71 #27    N1 #3       3.371   -0.016    0.080   -0.096    0.000  3.667  0.028 
 H71 #27    N2 #5       3.512   -0.026    0.048   -0.073    0.000  3.667  0.028 
 H71 #27    C1 #7       2.871    0.175    0.419   -0.244    0.000  3.599  0.028 
 H71 #27    C8 #14      2.790    0.276    0.569   -0.293    0.000  3.599  0.028 
 H71 #27    C9 #15      3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H71 #27    H12 #17     2.335    0.171    0.376   -0.205    0.000  2.970  0.022 
 H72 #28    P1 #1       3.646   -0.003    0.162   -0.165    0.000  4.087  0.039 
 H72 #28    P2 #2       3.150    0.419    0.843   -0.424    0.000  4.087  0.039 
 H72 #28    N1 #3       2.867    0.240    0.514   -0.274    0.000  3.667  0.028 
 H72 #28    H1 #4       2.290    0.079    0.232   -0.153    0.000  2.792  0.021 
 H72 #28    N2 #5       2.831    0.290    0.587   -0.297    0.000  3.667  0.028 
 H72 #28    C1 #7       3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H72 #28    C8 #14      3.477   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H72 #28    C9 #15      2.751    0.338    0.659   -0.320    0.000  3.599  0.028 
 H73 #29    P2 #2       3.856   -0.033    0.082   -0.115    0.000  4.087  0.039 
 H73 #29    C8 #14      2.718    0.399    0.744   -0.346    0.000  3.599  0.028 
 H73 #29    C9 #15      2.744    0.350    0.675   -0.325    0.000  3.599  0.028 
 H81 #30    P2 #2       2.942    1.014    1.670   -0.656    0.000  4.087  0.039 
 H81 #30    C1 #7       3.824   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H81 #30    C7 #13      3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H81 #30    C9 #15      2.759    0.325    0.639   -0.315    0.000  3.599  0.028 
 H82 #31    P2 #2       3.020    0.738    1.292   -0.554    0.000  4.087  0.039 
 H82 #31    C1 #7       3.039    0.053    0.222   -0.169    0.000  3.599  0.028 
 H82 #31    C7 #13      2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H82 #31    C9 #15      3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H82 #31    H12 #17     2.339    0.166    0.369   -0.203    0.000  2.970  0.022 
 H82 #31    H71 #27     2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H82 #31    H73 #29     3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H83 #32    P2 #2       3.778   -0.026    0.105   -0.131    0.000  4.087  0.039 
 H83 #32    C7 #13      2.739    0.358    0.687   -0.329    0.000  3.599  0.028 
 H83 #32    C9 #15      2.733    0.370    0.705   -0.334    0.000  3.599  0.028 
 H83 #32    H71 #27     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H83 #32    H73 #29     2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H91 #33    P2 #2       2.946    0.996    1.646   -0.650    0.000  4.087  0.039 
 H91 #33    N2 #5       3.641   -0.028    0.030   -0.058    0.000  3.667  0.028 
 H91 #33    C7 #13      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H91 #33    C8 #14      2.757    0.327    0.643   -0.316    0.000  3.599  0.028 
 H91 #33    H81 #30     2.565    0.019    0.131   -0.112    0.000  2.970  0.022 
 H91 #33    H83 #32     3.089   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H92 #34    P2 #2       3.780   -0.026    0.105   -0.130    0.000  4.087  0.039 
 H92 #34    C7 #13      2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H92 #34    C8 #14      2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H92 #34    H72 #28     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H92 #34    H73 #29     2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H92 #34    H81 #30     3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H92 #34    H83 #32     2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H93 #35    P2 #2       3.020    0.740    1.295   -0.555    0.000  4.087  0.039 
 H93 #35    N1 #3       3.920   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H93 #35    N2 #5       2.884    0.218    0.481   -0.263    0.000  3.667  0.028 
 H93 #35    C7 #13      2.772    0.303    0.608   -0.305    0.000  3.599  0.028 
 H93 #35    C8 #14      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H93 #35    H72 #28     2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H93 #35    H73 #29     3.122   -0.020    0.011   -0.031    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FACMIF

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    O1 #2         7    N1 #3        10    N2 #4         9
 C1 #5         3    C2 #6         1    C3 #7         3    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        2    C10 #14       2    H21 #15       5    H22 #16       5
 H23 #17       5    H41 #18       5    H42 #19       5    H43 #20       5
 H5 #21        5    H6 #22        5    H71 #23       5    H72 #24       5
 H8 #25        5    H9 #26        5    H10 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      O1 #2       O=CN   N1 #3       NC=O   N2 #4       N=C 
 C1 #5       C=ON   C2 #6       CR     C3 #7       C=N    C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      C=C    C10 #14     C=C    H21 #15     HC     H22 #16     HC  
 H23 #17     HC     H41 #18     HC     H42 #19     HC     H43 #20     HC  
 H5 #21      HC     H6 #22      HC     H71 #23     HC     H72 #24     HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.232    O1 #2     -0.570    N1 #3     -0.100    N2 #4     -0.512
 C1 #5      0.569    C2 #6      0.061    C3 #7      0.328    C4 #8      0.061
 C5 #9      0.228    C6 #10     0.138    C7 #11     0.000    C8 #12     0.305
 C9 #13    -0.288    C10 #14   -0.288    H21 #15    0.000    H22 #16    0.000
 H23 #17    0.000    H41 #18    0.000    H42 #19    0.000    H43 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H71 #23    0.000    H72 #24    0.000
 H8 #25     0.000    H9 #26     0.150    H10 #27    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H21 #15    0.000    H22 #16    0.000
 H23 #17    0.000    H41 #18    0.000    H42 #19    0.000    H43 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H71 #23    0.000    H72 #24    0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     76.52254
 
 Bond Stretching          6.25669
 Angle Bending           32.28208
 Out-of-Plane Bending     0.05006
 Stretch-Bend            -7.26355
 Bond Torsion
     Rotatable Bonds      1.79897
     Ring Bonds          -2.51138
     Total Torsion       -0.71241
 Nonbonded
     vdW Repulsion       41.73563
     vdW Attraction     -25.10675
     Net vdW             16.62888
 Electrostatic           29.28078
 
     RMS gradient =  2.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      N1 #3         26   10     0      1.759    1.727    0.032     0.247     3.651
 P1 #1      C5 #9         26    1     0      1.957    1.830    0.127     2.541     2.790
 P1 #1      C8 #12        26    1     0      1.876    1.830    0.046     0.390     2.790
 O1 #2      C1 #5          7    3     0      1.233    1.222    0.011     0.109    12.950
 N1 #3      N2 #4         10    9     0      1.388    1.347    0.041     0.489     4.480
 N1 #3      C1 #5         10    3     0      1.396    1.369    0.027     0.299     5.829
 N2 #4      C3 #7          9    3     0      1.305    1.290    0.015     0.156    10.077
 C1 #5      C2 #6          3    1     0      1.510    1.492    0.018     0.093     4.190
 C2 #6      H21 #15        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H22 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H23 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #7      C4 #8          3    1     0      1.498    1.492    0.006     0.011     4.190
 C3 #7      C5 #9          3    1     0      1.525    1.492    0.033     0.308     4.190
 C4 #8      H41 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #8      H42 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #8      H43 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #9      C6 #10         1    1     0      1.548    1.508    0.040     0.461     4.258
 C5 #9      H5 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     C7 #11         1    1     0      1.539    1.508    0.031     0.277     4.258
 C6 #10     C10 #14        1    2     0      1.514    1.482    0.032     0.314     4.539
 C6 #10     H6 #22         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #11     C8 #12         1    1     0      1.530    1.508    0.022     0.147     4.258
 C7 #11     H71 #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #11     H72 #24        1    5     0      1.099    1.093    0.006     0.012     4.766
 C8 #12     C9 #13         1    2     0      1.512    1.482    0.030     0.282     4.539
 C8 #12     H8 #25         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C9 #13     C10 #14        2    2     0      1.346    1.333    0.013     0.112     9.505
 C9 #13     H9 #26         2    5     0      1.082    1.083   -0.001     0.001     5.170
 C10 #14    H10 #27        2    5     0      1.080    1.083   -0.003     0.003     5.170

      TOTAL BOND STRAIN ENERGY =     6.2567


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      C5    10   26    1    0      88.379    102.175    -13.796      5.100      1.115
 N1   P1 #1      C8    10   26    1    0     104.247    102.175      2.072      0.103      1.115
 C5   P1 #1      C8     1   26    1    0      89.187     98.054     -8.867      1.986      1.085
 P1   N1 #3      N2    26   10    9    0     117.021    123.206     -6.185      0.741      0.847
 P1   N1 #3      C1    26   10    3    0     121.641    117.912      3.729      0.252      0.848
 N2   N1 #3      C1     9   10    3    0     121.320    116.443      4.877      0.591      1.174
 N1   N2 #4      C3    10    9    3    0     112.405    109.548      2.857      0.239      1.365
 O1   C1 #5      N1     7    3   10    0     125.013    127.152     -2.139      0.092      0.907
 O1   C1 #5      C2     7    3    1    0     120.396    124.410     -4.014      0.341      0.938
 N1   C1 #5      C2    10    3    1    0     114.584    112.735      1.849      0.073      0.984
 C1   C2 #6      H21    3    1    5    0     110.079    108.385      1.694      0.040      0.650
 C1   C2 #6      H22    3    1    5    0     109.367    108.385      0.982      0.014      0.650
 C1   C2 #6      H23    3    1    5    0     110.296    108.385      1.911      0.051      0.650
 H21  C2 #6      H22    5    1    5    0     108.483    108.836     -0.353      0.001      0.516
 H21  C2 #6      H23    5    1    5    0     110.376    108.836      1.540      0.027      0.516
 H22  C2 #6      H23    5    1    5    0     108.191    108.836     -0.645      0.005      0.516
 N2   C3 #7      C4     9    3    1    0     120.958    119.788      1.170      0.029      0.978
 N2   C3 #7      C5     9    3    1    0     119.863    119.788      0.075      0.000      0.978
 C4   C3 #7      C5     1    3    1    0     119.155    118.016      1.139      0.032      1.151
 C3   C4 #8      H41    3    1    5    0     109.383    108.385      0.998      0.014      0.650
 C3   C4 #8      H42    3    1    5    0     110.494    108.385      2.109      0.062      0.650
 C3   C4 #8      H43    3    1    5    0     109.422    108.385      1.037      0.015      0.650
 H41  C4 #8      H42    5    1    5    0     109.134    108.836      0.298      0.001      0.516
 H41  C4 #8      H43    5    1    5    0     109.226    108.836      0.390      0.002      0.516
 H42  C4 #8      H43    5    1    5    0     109.162    108.836      0.326      0.001      0.516
 P1   C5 #9      C3    26    1    3    0     101.517    116.555    -15.038      4.064      0.742
 P1   C5 #9      C6    26    1    1    0     102.901    109.879     -6.978      0.932      0.833
 P1   C5 #9      H5    26    1    5    0     110.537    111.172     -0.635      0.004      0.466
 C3   C5 #9      C6     3    1    1    0     113.808    107.517      6.291      0.645      0.777
 C3   C5 #9      H5     3    1    5    0     111.782    108.385      3.397      0.161      0.650
 C6   C5 #9      H5     1    1    5    0     114.993    110.549      4.444      0.267      0.636
 C5   C6 #10     C7     1    1    1    0     106.515    109.608     -3.093      0.182      0.851
 C5   C6 #10     C10    1    1    2    0     108.301    109.445     -1.144      0.021      0.736
 C5   C6 #10     H6     1    1    5    0     114.839    110.549      4.290      0.249      0.636
 C7   C6 #10     C10    1    1    2    0      98.875    109.445    -10.570      1.936      0.736
 C7   C6 #10     H6     1    1    5    0     113.083    110.549      2.534      0.088      0.636
 C10  C6 #10     H6     2    1    5    0     113.837    110.292      3.545      0.170      0.632
 C6   C7 #11     C8     1    1    1    0      97.771    109.608    -11.837      2.830      0.851
 C6   C7 #11     H71    1    1    5    0     113.889    110.549      3.340      0.152      0.636
 C6   C7 #11     H72    1    1    5    0     111.728    110.549      1.179      0.019      0.636
 C8   C7 #11     H71    1    1    5    0     114.337    110.549      3.788      0.195      0.636
 C8   C7 #11     H72    1    1    5    0     111.679    110.549      1.130      0.018      0.636
 H71  C7 #11     H72    5    1    5    0     107.368    108.836     -1.468      0.025      0.516
 P1   C8 #12     C7    26    1    1    0     105.825    109.879     -4.054      0.309      0.833
 P1   C8 #12     C9    26    1    2    0      99.079     99.065      0.014      0.000      1.029
 P1   C8 #12     H8    26    1    5    0     118.151    111.172      6.979      0.473      0.466
 C7   C8 #12     C9     1    1    2    0      99.150    109.445    -10.295      1.833      0.736
 C7   C8 #12     H8     1    1    5    0     115.989    110.549      5.440      0.397      0.636
 C9   C8 #12     H8     2    1    5    0     115.768    110.292      5.476      0.400      0.632
 C8   C9 #13     C10    1    2    2    0     109.898    122.141    -12.243      2.397      0.672
 C8   C9 #13     H9     1    2    5    0     124.272    120.108      4.164      0.165      0.446
 C10  C9 #13     H9     2    2    5    0     125.819    121.004      4.815      0.263      0.535
 C6   C10 #14    C9     1    2    2    0     107.234    122.141    -14.907      3.614      0.672
 C6   C10 #14    H10    1    2    5    0     126.090    120.108      5.982      0.335      0.446
 C9   C10 #14    H10    2    2    5    0     126.380    121.004      5.376      0.326      0.535

     TOTAL ANGLE STRAIN ENERGY =    32.2821


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      C5    10   26    1    0      88.379    -13.796      0.032     -0.329      0.300
 C5   P1 #1      N1     1   26   10    0      88.379    -13.796      0.127     -1.321      0.300
 N1   P1 #1      C8    10   26    1    0     104.247      2.072      0.032      0.049      0.300
 C8   P1 #1      N1     1   26   10    0     104.247      2.072      0.046      0.072      0.300
 C5   P1 #1      C8     1   26    1    0      89.187     -8.867      0.127     -0.849      0.300
 C8   P1 #1      C5     1   26    1    0      89.187     -8.867      0.046     -0.308      0.300
 P1   N1 #3      N2    26   10    9    0     117.021     -6.185      0.032     -0.246      0.500
 N2   N1 #3      P1     9   10   26    0     117.021     -6.185      0.041     -0.189      0.300
 P1   N1 #3      C1    26   10    3    0     121.641      3.729      0.032      0.148      0.500
 C1   N1 #3      P1     3   10   26    0     121.641      3.729      0.027      0.077      0.300
 N2   N1 #3      C1     9   10    3    0     121.320      4.877      0.041      0.149      0.300
 C1   N1 #3      N2     3   10    9    0     121.320      4.877      0.027      0.101      0.300
 N1   N2 #4      C3    10    9    3    0     112.405      2.857      0.041      0.087      0.300
 C3   N2 #4      N1     3    9   10    0     112.405      2.857      0.015      0.032      0.300
 O1   C1 #5      N1     7    3   10    0     125.013     -2.139      0.011     -0.045      0.771
 N1   C1 #5      O1    10    3    7    0     125.013     -2.139      0.027     -0.052      0.353
 O1   C1 #5      C2     7    3    1    0     120.396     -4.014      0.011     -0.094      0.856
 C2   C1 #5      O1     1    3    7    0     120.396     -4.014      0.018     -0.028      0.154
 N1   C1 #5      C2    10    3    1    0     114.584      1.849      0.027      0.093      0.732
 C2   C1 #5      N1     1    3   10    0     114.584      1.849      0.018      0.018      0.223
 C1   C2 #6      H21    3    1    5    0     110.079      1.694      0.018      0.012      0.157
 H21  C2 #6      C1     5    1    3    0     110.079      1.694      0.000      0.000      0.115
 C1   C2 #6      H22    3    1    5    0     109.367      0.982      0.018      0.007      0.157
 H22  C2 #6      C1     5    1    3    0     109.367      0.982      0.001      0.000      0.115
 C1   C2 #6      H23    3    1    5    0     110.296      1.911      0.018      0.013      0.157
 H23  C2 #6      C1     5    1    3    0     110.296      1.911      0.000      0.000      0.115
 H21  C2 #6      H22    5    1    5    0     108.483     -0.353      0.000      0.000      0.115
 H22  C2 #6      H21    5    1    5    0     108.483     -0.353      0.001      0.000      0.115
 H21  C2 #6      H23    5    1    5    0     110.376      1.540      0.000      0.000      0.115
 H23  C2 #6      H21    5    1    5    0     110.376      1.540      0.000      0.000      0.115
 H22  C2 #6      H23    5    1    5    0     108.191     -0.645      0.001      0.000      0.115
 H23  C2 #6      H22    5    1    5    0     108.191     -0.645      0.000      0.000      0.115
 N2   C3 #7      C4     9    3    1    0     120.958      1.170      0.015      0.013      0.300
 C4   C3 #7      N2     1    3    9    0     120.958      1.170      0.006      0.005      0.300
 N2   C3 #7      C5     9    3    1    0     119.863      0.075      0.015      0.001      0.300
 C5   C3 #7      N2     1    3    9    0     119.863      0.075      0.033      0.002      0.300
 C4   C3 #7      C5     1    3    1    0     119.155      1.139      0.006      0.006      0.358
 C5   C3 #7      C4     1    3    1    0     119.155      1.139      0.033      0.034      0.358
 C3   C4 #8      H41    3    1    5    0     109.383      0.998      0.006      0.002      0.157
 H41  C4 #8      C3     5    1    3    0     109.383      0.998      0.000      0.000      0.115
 C3   C4 #8      H42    3    1    5    0     110.494      2.109      0.006      0.005      0.157
 H42  C4 #8      C3     5    1    3    0     110.494      2.109      0.000      0.000      0.115
 C3   C4 #8      H43    3    1    5    0     109.422      1.037      0.006      0.002      0.157
 H43  C4 #8      C3     5    1    3    0     109.422      1.037      0.000      0.000      0.115
 H41  C4 #8      H42    5    1    5    0     109.134      0.298      0.000      0.000      0.115
 H42  C4 #8      H41    5    1    5    0     109.134      0.298      0.000      0.000      0.115
 H41  C4 #8      H43    5    1    5    0     109.226      0.390      0.000      0.000      0.115
 H43  C4 #8      H41    5    1    5    0     109.226      0.390      0.000      0.000      0.115
 H42  C4 #8      H43    5    1    5    0     109.162      0.326      0.000      0.000      0.115
 H43  C4 #8      H42    5    1    5    0     109.162      0.326      0.000      0.000      0.115
 P1   C5 #9      C3    26    1    3    0     101.517    -15.038      0.127     -2.401      0.500
 C3   C5 #9      P1     3    1   26    0     101.517    -15.038      0.033     -0.374      0.300
 P1   C5 #9      C6    26    1    1    0     102.901     -6.978      0.127     -1.114      0.500
 C6   C5 #9      P1     1    1   26    0     102.901     -6.978      0.040     -0.212      0.300
 P1   C5 #9      H5    26    1    5    0     110.537     -0.635      0.127     -0.071      0.350
 H5   C5 #9      P1     5    1   26    0     110.537     -0.635      0.000      0.000      0.050
 C3   C5 #9      C6     3    1    1    0     113.808      6.291      0.033      0.048      0.092
 C6   C5 #9      C3     1    1    3    0     113.808      6.291      0.040      0.135      0.211
 C3   C5 #9      H5     3    1    5    0     111.782      3.397      0.033      0.044      0.157
 H5   C5 #9      C3     5    1    3    0     111.782      3.397      0.000      0.000      0.115
 C6   C5 #9      H5     1    1    5    0     114.993      4.444      0.040      0.102      0.227
 H5   C5 #9      C6     5    1    1    0     114.993      4.444      0.000      0.000      0.070
 C5   C6 #10     C7     1    1    1    0     106.515     -3.093      0.040     -0.065      0.206
 C7   C6 #10     C5     1    1    1    0     106.515     -3.093      0.031     -0.050      0.206
 C5   C6 #10     C10    1    1    2    0     108.301     -1.144      0.040     -0.016      0.136
 C10  C6 #10     C5     2    1    1    0     108.301     -1.144      0.032     -0.018      0.197
 C5   C6 #10     H6     1    1    5    0     114.839      4.290      0.040      0.099      0.227
 H6   C6 #10     C5     5    1    1    0     114.839      4.290     -0.001     -0.001      0.070
 C7   C6 #10     C10    1    1    2    0      98.875    -10.570      0.031     -0.112      0.136
 C10  C6 #10     C7     2    1    1    0      98.875    -10.570      0.032     -0.167      0.197
 C7   C6 #10     H6     1    1    5    0     113.083      2.534      0.031      0.045      0.227
 H6   C6 #10     C7     5    1    1    0     113.083      2.534     -0.001      0.000      0.070
 C10  C6 #10     H6     2    1    5    0     113.837      3.545      0.032      0.067      0.234
 H6   C6 #10     C10    5    1    2    0     113.837      3.545     -0.001     -0.001      0.088
 C6   C7 #11     C8     1    1    1    0      97.771    -11.837      0.031     -0.190      0.206
 C8   C7 #11     C6     1    1    1    0      97.771    -11.837      0.022     -0.137      0.206
 C6   C7 #11     H71    1    1    5    0     113.889      3.340      0.031      0.059      0.227
 H71  C7 #11     C6     5    1    1    0     113.889      3.340      0.001      0.001      0.070
 C6   C7 #11     H72    1    1    5    0     111.728      1.179      0.031      0.021      0.227
 H72  C7 #11     C6     5    1    1    0     111.728      1.179      0.006      0.001      0.070
 C8   C7 #11     H71    1    1    5    0     114.337      3.788      0.022      0.048      0.227
 H71  C7 #11     C8     5    1    1    0     114.337      3.788      0.001      0.001      0.070
 C8   C7 #11     H72    1    1    5    0     111.679      1.130      0.022      0.014      0.227
 H72  C7 #11     C8     5    1    1    0     111.679      1.130      0.006      0.001      0.070
 H71  C7 #11     H72    5    1    5    0     107.368     -1.468      0.001     -0.001      0.115
 H72  C7 #11     H71    5    1    5    0     107.368     -1.468      0.006     -0.003      0.115
 P1   C8 #12     C7    26    1    1    0     105.825     -4.054      0.046     -0.235      0.500
 C7   C8 #12     P1     1    1   26    0     105.825     -4.054      0.022     -0.068      0.300
 P1   C8 #12     C9    26    1    2    0      99.079      0.014      0.046      0.001      0.500
 C9   C8 #12     P1     2    1   26    0      99.079      0.014      0.030      0.000      0.300
 P1   C8 #12     H8    26    1    5    0     118.151      6.979      0.046      0.283      0.350
 H8   C8 #12     P1     5    1   26    0     118.151      6.979     -0.003     -0.003      0.050
 C7   C8 #12     C9     1    1    2    0      99.150    -10.295      0.022     -0.079      0.136
 C9   C8 #12     C7     2    1    1    0      99.150    -10.295      0.030     -0.154      0.197
 C7   C8 #12     H8     1    1    5    0     115.989      5.440      0.022      0.069      0.227
 H8   C8 #12     C7     5    1    1    0     115.989      5.440     -0.003     -0.003      0.070
 C9   C8 #12     H8     2    1    5    0     115.768      5.476      0.030      0.098      0.234
 H8   C8 #12     C9     5    1    2    0     115.768      5.476     -0.003     -0.004      0.088
 C8   C9 #13     C10    1    2    2    0     109.898    -12.243      0.030     -0.189      0.203
 C10  C9 #13     C8     2    2    1    0     109.898    -12.243      0.013     -0.083      0.207
 C8   C9 #13     H9     1    2    5    0     124.272      4.164      0.030      0.068      0.215
 H9   C9 #13     C8     5    2    1    0     124.272      4.164     -0.001     -0.002      0.128
 C10  C9 #13     H9     2    2    5    0     125.819      4.815      0.013      0.032      0.207
 H9   C9 #13     C10    5    2    2    0     125.819      4.815     -0.001     -0.003      0.157
 C6   C10 #14    C9     1    2    2    0     107.234    -14.907      0.032     -0.243      0.203
 C9   C10 #14    C6     2    2    1    0     107.234    -14.907      0.013     -0.101      0.207
 C6   C10 #14    H10    1    2    5    0     126.090      5.982      0.032      0.103      0.215
 H10  C10 #14    C6     5    2    1    0     126.090      5.982     -0.003     -0.006      0.128
 C9   C10 #14    H10    2    2    5    0     126.380      5.376      0.013      0.036      0.207
 H10  C10 #14    C9     5    2    2    0     126.380      5.376     -0.003     -0.006      0.157

     TOTAL STRETCH-BEND STRAIN ENERGY =    -7.2635


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   P1   C5   C8 #12        10 26  1  1        75.699       0.000      0.000
 N1   P1   C8   C5 #9         10 26  1  1       -87.953       0.000      0.000
 C5   P1   C8   N1 #3          1 26  1 10        75.632       0.000      0.000
 P1   N1   N2   C1 #5         26 10  9  3        -1.322      -0.001     -0.020
 P1   N1   C1   N2 #4         26 10  3  9         1.383      -0.001     -0.020
 N2   N1   C1   P1 #1          9 10  3 26        -1.378      -0.001     -0.020
 O1   C1   N1   C2 #6          7  3 10  1        -0.897       0.002      0.129
 O1   C1   C2   N1 #3          7  3  1 10         0.852       0.002      0.129
 N1   C1   C2   O1 #2         10  3  1  7        -0.808       0.002      0.129
 N2   C3   C4   C5 #9          9  3  1  1         1.566       0.007      0.130
 N2   C3   C5   C4 #8          9  3  1  1        -1.548       0.007      0.130
 C4   C3   C5   N2 #4          1  3  1  9         1.537       0.007      0.130
 C8   C9   C10  H9 #26         1  2  2  5         0.901       0.000      0.013
 C8   C9   H9   C10 #14        1  2  5  2        -1.025       0.000      0.013
 C10  C9   H9   C8 #12         2  2  5  1         1.045       0.000      0.013
 C6   C10  C9   H10 #27        1  2  2  5         4.795       0.007      0.013
 C6   C10  H10  C9 #13         1  2  5  2        -5.669       0.009      0.013
 C9   C10  H10  C6 #10         2  2  5  1         5.691       0.009      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0501


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #3      N2 #4      C3       26  10   9   3     0       5.065     0.047   0.000   6.000   0.000
 P1   N1 #3      C1 #5      O1       26  10   3   7     0      -2.591     0.012   0.000   6.000   0.000
 P1   N1 #3      C1 #5      C2       26  10   3   1     0     178.395     0.005   0.000   6.000   0.000
 P1   C5 #9      C3 #7      N2       26   1   3   9     5      -7.347     0.000   0.000   0.000   0.000
 P1   C5 #9      C3 #7      C4       26   1   3   1     0     174.426     0.012   0.000   0.000   0.550
 P1   C5 #9      C6 #10     C7       26   1   1   1     5      40.846     0.180   0.200  -0.800   1.500
 P1   C5 #9      C6 #10     C10      26   1   1   2     0     -64.672     0.004   0.000   0.000   0.300
 P1   C5 #9      C6 #10     H6       26   1   1   5     0     166.853     0.034   0.000   0.000   0.300
 P1   C8 #12     C7 #11     C6       26   1   1   1     5      56.161    -0.381   0.200  -0.800   1.500
 P1   C8 #12     C7 #11     H71      26   1   1   5     0     -64.524     0.004   0.000   0.000   0.300
 P1   C8 #12     C7 #11     H72      26   1   1   5     0     173.311     0.009   0.000   0.000   0.300
 P1   C8 #12     C9 #13     C10      26   1   2   2     0     -80.721    -0.173   0.000   0.000  -0.650
 P1   C8 #12     C9 #13     H9       26   1   2   5     0     100.370     0.000   0.000   0.000   0.000
 O1   C1 #5      N1 #3      N2        7   3  10   9     0     175.790     0.032   0.000   6.000   0.000
 O1   C1 #5      C2 #6      H21       7   3   1   5     0    -115.016    -0.662   0.659  -1.407   0.308
 O1   C1 #5      C2 #6      H22       7   3   1   5     0       4.079     0.956   0.659  -1.407   0.308
 O1   C1 #5      C2 #6      H23       7   3   1   5     0     122.949    -0.534   0.659  -1.407   0.308
 N1   P1 #1      C5 #9      C3       10  26   1   3     5       7.614     0.361   0.000   0.000   0.376
 N1   P1 #1      C5 #9      C6       10  26   1   1     0    -110.375     0.422   0.000   0.000   0.450
 N1   P1 #1      C5 #9      H5       10  26   1   5     0     126.348     0.438   0.000   0.000   0.450
 N1   P1 #1      C8 #12     C7       10  26   1   1     0      58.510     0.001   0.000   0.000   0.450
 N1   P1 #1      C8 #12     C9       10  26   1   2     0     160.790     0.105   0.000   0.000   0.450
 N1   P1 #1      C8 #12     H8       10  26   1   5     0     -73.421     0.053   0.000   0.000   0.450
 N1   N2 #4      C3 #7      C4       10   9   3   1     0    -179.461     0.001   0.000  16.000   0.000
 N1   N2 #4      C3 #7      C5       10   9   3   1     5       2.345     0.020   0.000  12.000   0.000
 N1   C1 #5      C2 #6      H21      10   3   1   5     0      64.048     0.265  -0.412   0.693   0.087
 N1   C1 #5      C2 #6      H22      10   3   1   5     0    -176.857     0.002  -0.412   0.693   0.087
 N1   C1 #5      C2 #6      H23      10   3   1   5     0     -57.988     0.183  -0.412   0.693   0.087
 N2   N1 #3      P1 #1      C5        9  10  26   1     5      -7.840     0.000   0.000   0.000   0.000
 N2   N1 #3      P1 #1      C8        9  10  26   1     0     -96.589     0.000   0.000   0.000   0.000
 N2   N1 #3      C1 #5      C2        9  10   3   1     0      -3.224     0.019   0.000   6.000   0.000
 N2   C3 #7      C4 #8      H41       9   3   1   5     0    -111.370     0.632   0.000   0.400   0.300
 N2   C3 #7      C4 #8      H42       9   3   1   5     0       8.792     0.294   0.000   0.400   0.300
 N2   C3 #7      C4 #8      H43       9   3   1   5     0     129.014     0.525   0.000   0.400   0.300
 N2   C3 #7      C5 #9      C6        9   3   1   1     0     102.466     0.622   0.000   0.400   0.300
 N2   C3 #7      C5 #9      H5        9   3   1   5     0    -125.186     0.562   0.000   0.400   0.300
 C1   N1 #3      P1 #1      C5        3  10  26   1     0     170.608     0.000   0.000   0.000   0.000
 C1   N1 #3      P1 #1      C8        3  10  26   1     0      81.859     0.000   0.000   0.000   0.000
 C1   N1 #3      N2 #4      C3        3  10   9   3     0    -173.388     0.080   0.000   6.000   0.000
 C3   C5 #9      P1 #1      C8        3   1  26   1     0     111.892     0.430   0.000   0.000   0.450
 C3   C5 #9      C6 #10     C7        3   1   1   1     0     -68.116    -0.083   0.066  -0.156   0.143
 C3   C5 #9      C6 #10     C10       3   1   1   2     0    -173.635     0.008   0.000   0.000   0.300
 C3   C5 #9      C6 #10     H6        3   1   1   5     0      57.890    -0.154  -0.256   0.058   0.000
 C4   C3 #7      C5 #9      C6        1   3   1   1     0     -75.761     0.318   0.103   0.177   0.545
 C4   C3 #7      C5 #9      H5        1   3   1   5     0      56.587     0.007  -0.073   0.085   0.531
 C5   P1 #1      C8 #12     C7        1  26   1   1     5     -29.611     0.192   0.000   0.000   0.376
 C5   P1 #1      C8 #12     C9        1  26   1   2     0      72.668     0.048   0.000   0.000   0.450
 C5   P1 #1      C8 #12     H8        1  26   1   5     0    -161.542     0.097   0.000   0.000   0.450
 C5   C3 #7      C4 #8      H41       1   3   1   5     0      66.837     0.038  -0.073   0.085   0.531
 C5   C3 #7      C4 #8      H42       1   3   1   5     0    -173.000     0.019  -0.073   0.085   0.531
 C5   C3 #7      C4 #8      H43       1   3   1   5     0     -52.779     0.014  -0.073   0.085   0.531
 C5   C6 #10     C7 #11     C8        1   1   1   1     5     -63.112    -0.323   0.144  -0.547   1.126
 C5   C6 #10     C7 #11     H71       1   1   1   5     0      57.909     0.038   0.639  -0.630   0.264
 C5   C6 #10     C7 #11     H72       1   1   1   5     0     179.776     0.000   0.639  -0.630   0.264
 C5   C6 #10     C10 #14    C9        1   1   2   2     0      76.304    -0.155  -0.494   0.274  -0.630
 C5   C6 #10     C10 #14    H10       1   1   2   5     0     -97.759     0.282   0.075   0.000   0.358
 C6   C5 #9      P1 #1      C8        1   1  26   1     5      -6.097     0.367   0.000   0.000   0.376
 C6   C7 #11     C8 #12     C9        1   1   1   2     5     -46.066    -0.055   0.200  -0.800   1.500
 C6   C7 #11     C8 #12     H8        1   1   1   5     0    -170.703     0.003   0.639  -0.630   0.264
 C6   C10 #14    C9 #13     C8        1   2   2   1     5       4.775     0.083   0.000  12.000   0.000
 C6   C10 #14    C9 #13     H9        1   2   2   5     0    -176.337     0.049   0.000  12.000   0.000
 C7   C6 #10     C5 #9      H5        1   1   1   5     0     161.102     0.011   0.639  -0.630   0.264
 C7   C6 #10     C10 #14    C9        1   1   2   2     5     -34.470    -0.250   0.000   0.000  -0.650
 C7   C6 #10     C10 #14    H10       1   1   2   5     0     151.467     0.170   0.075   0.000   0.358
 C7   C8 #12     C9 #13     C10       1   1   2   2     5      27.065    -0.375   0.000   0.000  -0.650
 C7   C8 #12     C9 #13     H9        1   1   2   5     0    -151.844     0.166   0.075   0.000   0.358
 C8   P1 #1      C5 #9      H5        1  26   1   5     0    -129.374     0.423   0.000   0.000   0.450
 C8   C7 #11     C6 #10     C10       1   1   1   2     5      49.085    -0.172   0.200  -0.800   1.500
 C8   C7 #11     C6 #10     H6        1   1   1   5     0     169.828     0.004   0.639  -0.630   0.264
 C8   C9 #13     C10 #14    H10       1   2   2   5     0     178.816     0.005   0.000  12.000   0.000
 C9   C8 #12     C7 #11     H71       2   1   1   5     0    -166.750    -0.001   0.321  -0.411   0.144
 C9   C8 #12     C7 #11     H72       2   1   1   5     0      71.084    -0.143   0.321  -0.411   0.144
 C9   C10 #14    C6 #10     H6        2   2   1   5     0    -154.656    -0.254   0.501  -0.410  -0.535
 C10  C6 #10     C5 #9      H5        2   1   1   5     0      55.583    -0.027   0.321  -0.411   0.144
 C10  C6 #10     C7 #11     H71       2   1   1   5     0     170.106     0.000   0.321  -0.411   0.144
 C10  C6 #10     C7 #11     H72       2   1   1   5     0     -68.027    -0.127   0.321  -0.411   0.144
 C10  C9 #13     C8 #12     H8        2   2   1   5     0     151.857    -0.303   0.501  -0.410  -0.535
 H5   C5 #9      C6 #10     H6        5   1   1   5     0     -72.891    -1.048   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H71       5   1   1   5     0     -69.151    -1.000   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H72       5   1   1   5     0      52.716    -0.638   0.284  -1.386   0.314
 H6   C6 #10     C10 #14    H10       5   1   2   5     0      31.280    -0.449  -0.523  -0.228   0.208
 H71  C7 #11     C8 #12     H8        5   1   1   5     0      68.612    -0.992   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H8        5   1   1   5     0     -53.554    -0.662   0.284  -1.386   0.314
 H8   C8 #12     C9 #13     H9        5   1   2   5     0     -27.052    -0.422  -0.523  -0.228   0.208
 H9   C9 #13     C10 #14    H10       5   2   2   5     0      -2.296     0.019   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.7124


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    47.709    16.629    41.736   -25.107    29.281     1.799

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      P1 #1       3.066    2.129    3.640   -1.511   10.561  4.189  0.100 
 N2 #4      O1 #2       3.577   -0.071    0.094   -0.165   20.041  3.655  0.072 
 C2 #6      P1 #1       4.114   -0.108    0.216   -0.324   -0.846  4.310  0.119 
 C2 #6      N2 #4       2.753    2.032    3.276   -1.245   -2.775  3.867  0.069 
 C3 #7      C1 #5       3.543    0.000    0.291   -0.291   12.936  3.984  0.068 
 C3 #7      C2 #6       4.052   -0.066    0.051   -0.117    1.620  3.961  0.068 
 C4 #8      P1 #1       4.169   -0.114    0.182   -0.297   -0.835  4.310  0.119 
 C4 #8      N1 #3       3.657   -0.053    0.164   -0.218   -0.410  3.914  0.070 
 C5 #9      C1 #5       3.970   -0.068    0.066   -0.133    8.033  3.961  0.068 
 C6 #10     N1 #3       3.506   -0.011    0.275   -0.286   -0.968  3.914  0.070 
 C6 #10     N2 #4       3.438    0.001    0.299   -0.298   -5.053  3.867  0.069 
 C6 #10     C4 #8       3.332    0.121    0.523   -0.402    0.621  3.938  0.068 
 C7 #11     N1 #3       3.144    0.387    0.967   -0.579    0.000  3.914  0.070 
 C7 #11     N2 #4       3.376    0.035    0.370   -0.335    0.000  3.867  0.069 
 C7 #11     C1 #5       4.036   -0.067    0.053   -0.120    0.000  3.961  0.068 
 C7 #11     C3 #7       3.059    0.705    1.428   -0.724    0.000  3.961  0.068 
 C7 #11     C4 #8       4.052   -0.065    0.047   -0.112    0.000  3.938  0.068 
 C8 #12     O1 #2       3.662   -0.066    0.089   -0.155  -15.557  3.747  0.067 
 C8 #12     N2 #4       3.671   -0.061    0.134   -0.195  -10.455  3.867  0.069 
 C8 #12     C1 #5       3.582   -0.023    0.238   -0.261   11.906  3.961  0.068 
 C8 #12     C3 #7       3.583   -0.023    0.237   -0.261    6.860  3.961  0.068 
 C9 #13     N1 #3       4.054   -0.068    0.068   -0.136    1.749  4.055  0.068 
 C9 #13     C3 #7       4.267   -0.063    0.039   -0.102   -7.272  4.095  0.067 
 C9 #13     C5 #9       2.945    1.641    2.726   -1.086   -5.461  4.075  0.067 
 C10 #14    P1 #1       3.068    4.740    7.371   -2.631    5.336  4.403  0.128 
 C10 #14    N1 #3       4.381   -0.057    0.025   -0.082    2.160  4.055  0.068 
 C10 #14    C3 #7       3.869   -0.057    0.137   -0.194   -6.008  4.095  0.067 
 C10 #14    C4 #8       4.703   -0.042    0.010   -0.052   -1.228  4.075  0.067 
 H21 #15    P1 #1       4.443   -0.032    0.013   -0.045    0.000  4.087  0.039 
 H21 #15    O1 #2       3.067   -0.028    0.084   -0.112    0.000  3.280  0.036 
 H21 #15    N1 #3       2.758    0.298    0.611   -0.313    0.000  3.563  0.030 
 H21 #15    N2 #4       2.732    0.262    0.566   -0.304    0.000  3.489  0.031 
 H22 #16    O1 #2       2.498    0.459    0.881   -0.422    0.000  3.280  0.036 
 H22 #16    N1 #3       3.364   -0.025    0.061   -0.087    0.000  3.563  0.030 
 H23 #17    P1 #1       4.398   -0.033    0.015   -0.048    0.000  4.087  0.039 
 H23 #17    O1 #2       3.112   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H23 #17    N1 #3       2.718    0.369    0.713   -0.344    0.000  3.563  0.030 
 H23 #17    N2 #4       2.694    0.324    0.657   -0.333    0.000  3.489  0.031 
 H41 #18    N2 #4       3.093    0.002    0.139   -0.137    0.000  3.489  0.031 
 H41 #18    C5 #9       2.922    0.128    0.346   -0.218    0.000  3.599  0.028 
 H41 #18    C6 #10      3.107    0.025    0.171   -0.146    0.000  3.599  0.028 
 H41 #18    C7 #11      3.811   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H42 #19    N2 #4       2.559    0.644    1.107   -0.463    0.000  3.489  0.031 
 H42 #19    C5 #9       3.523   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H43 #20    P1 #1       4.508   -0.030    0.011   -0.041    0.000  4.087  0.039 
 H43 #20    N2 #4       3.191   -0.016    0.095   -0.112    0.000  3.489  0.031 
 H43 #20    C5 #9       2.821    0.233    0.505   -0.272    0.000  3.599  0.028 
 H43 #20    C6 #10      3.691   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H5 #21     N1 #3       3.394   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H5 #21     N2 #4       3.208   -0.019    0.089   -0.108    0.000  3.489  0.031 
 H5 #21     C4 #8       2.891    0.155    0.388   -0.233    0.000  3.599  0.028 
 H5 #21     C7 #11      3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H5 #21     C8 #12      3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H5 #21     C9 #13      3.389   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H5 #21     C10 #14     2.760    0.560    0.944   -0.384    0.000  3.793  0.025 
 H5 #21     H43 #20     2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H6 #22     P1 #1       3.778   -0.026    0.105   -0.131    0.000  4.087  0.039 
 H6 #22     C3 #7       2.887    0.183    0.426   -0.244    0.000  3.633  0.027 
 H6 #22     C4 #8       3.137    0.016    0.153   -0.137    0.000  3.599  0.028 
 H6 #22     C8 #12      3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H6 #22     C9 #13      3.242    0.032    0.168   -0.136    0.000  3.793  0.025 
 H6 #22     H41 #18     2.595    0.010    0.114   -0.104    0.000  2.970  0.022 
 H6 #22     H5 #21      2.735   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H71 #23    P1 #1       2.986    0.847    1.443   -0.596    0.000  4.087  0.039 
 H71 #23    N1 #3       2.744    0.322    0.646   -0.323    0.000  3.563  0.030 
 H71 #23    N2 #4       2.767    0.214    0.494   -0.280    0.000  3.489  0.031 
 H71 #23    C1 #5       3.512   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H71 #23    C3 #7       2.732    0.413    0.761   -0.348    0.000  3.633  0.027 
 H71 #23    C4 #8       3.672   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H71 #23    C5 #9       2.738    0.362    0.692   -0.330    0.000  3.599  0.028 
 H71 #23    C9 #13      3.325    0.009    0.125   -0.116    0.000  3.793  0.025 
 H71 #23    C10 #14     3.331    0.008    0.123   -0.114    0.000  3.793  0.025 
 H71 #23    H6 #22      2.665   -0.004    0.083   -0.087    0.000  2.970  0.022 
 H72 #24    P1 #1       3.736   -0.020    0.121   -0.141    0.000  4.087  0.039 
 H72 #24    C5 #9       3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H72 #24    C9 #13      2.650    0.887    1.385   -0.498    0.000  3.793  0.025 
 H72 #24    C10 #14     2.624    0.984    1.514   -0.529    0.000  3.793  0.025 
 H72 #24    H6 #22      2.539    0.028    0.148   -0.120    0.000  2.970  0.022 
 H8 #25     O1 #2       3.366   -0.035    0.026   -0.061    0.000  3.280  0.036 
 H8 #25     N1 #3       3.296   -0.020    0.079   -0.099    0.000  3.563  0.030 
 H8 #25     C1 #5       3.591   -0.027    0.032   -0.059    0.000  3.633  0.027 
 H8 #25     C5 #9       3.728   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H8 #25     C6 #10      3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H8 #25     C10 #14     3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H8 #25     H71 #23     2.699   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H8 #25     H72 #24     2.577    0.015    0.124   -0.109    0.000  2.970  0.022 
 H9 #26     P1 #1       3.267    0.236    0.572   -0.335   -2.611  4.087  0.039 
 H9 #26     C6 #10      3.359   -0.021    0.067   -0.088    1.514  3.599  0.028 
 H9 #26     C7 #11      3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H9 #26     H8 #25      2.633    0.002    0.096   -0.094    0.000  2.970  0.022 
 H10 #27    P1 #1       3.975   -0.038    0.056   -0.094   -2.869  4.087  0.039 
 H10 #27    C5 #9       3.197    0.001    0.122   -0.121    2.622  3.599  0.028 
 H10 #27    C7 #11      3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H10 #27    C8 #12      3.392   -0.023    0.059   -0.083    3.311  3.599  0.028 
 H10 #27    H5 #21      3.149   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H10 #27    H6 #22      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H10 #27    H9 #26      2.620    0.004    0.102   -0.098    2.099  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FACREG

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          10
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    N1 #2        45    O10 #3       32    O20 #4       32
 C2 #5         1    O2 #6         6    C3 #7         1    O3 #8         6
 C4 #9         1    O4 #10        6    C5 #11        1    H1 #12        5
 H2 #13        5    H20 #14      21    H3 #15        5    H30 #16      21
 H4 #17        5    H51 #18       5    H52 #19       5    H50 #20      21
 O5 #21        6
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     N1 #2       NO2    O10 #3      O2N    O20 #4      O2N 
 C2 #5       CR     O2 #6       OR     C3 #7       CR     O3 #8       OR  
 C4 #9       CR     O4 #10      OR     C5 #11      CR     H1 #12      HC  
 H2 #13      HC     H20 #14     HOR    H3 #15      HC     H30 #16     HOR 
 H4 #17      HC     H51 #18     HC     H52 #19     HC     H50 #20     HOR 
 O5 #21      OR  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.520    N1 #2      0.800    O10 #3    -0.520    O20 #4    -0.520
 C2 #5      0.280    O2 #6     -0.680    C3 #7      0.280    O3 #8     -0.680
 C4 #9      0.280    O4 #10    -0.560    C5 #11     0.280    H1 #12     0.000
 H2 #13     0.000    H20 #14    0.400    H3 #15     0.000    H30 #16    0.400
 H4 #17     0.000    H51 #18    0.000    H52 #19    0.000    H50 #20    0.400
 O5 #21    -0.680
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    O10 #3     0.000    O20 #4     0.000
 C2 #5      0.000    O2 #6      0.000    C3 #7      0.000    O3 #8      0.000
 C4 #9      0.000    O4 #10     0.000    C5 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H20 #14    0.000    H3 #15     0.000    H30 #16    0.000
 H4 #17     0.000    H51 #18    0.000    H52 #19    0.000    H50 #20    0.000
 O5 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    113.76824
 
 Bond Stretching          1.58836
 Angle Bending            5.96764
 Out-of-Plane Bending     0.08298
 Stretch-Bend             0.46321
 Bond Torsion
     Rotatable Bonds      2.84416
     Ring Bonds          10.73858
     Total Torsion       13.58274
 Nonbonded
     vdW Repulsion       26.94878
     vdW Attraction     -17.92263
     Net vdW              9.02615
 Electrostatic           83.05716
 
     RMS gradient =  3.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2          1   45     0      1.516    1.480    0.036     0.325     3.844
 C1 #1      C2 #5          1    1     0      1.523    1.508    0.015     0.070     4.258
 C1 #1      O4 #10         1    6     0      1.445    1.418    0.027     0.248     5.047
 C1 #1      H1 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 N1 #2      O10 #3        45   32     0      1.240    1.233    0.007     0.029     9.420
 N1 #2      O20 #4        45   32     0      1.239    1.233    0.006     0.023     9.420
 C2 #5      O2 #6          1    6     0      1.445    1.418    0.027     0.251     5.047
 C2 #5      C3 #7          1    1     0      1.523    1.508    0.015     0.065     4.258
 C2 #5      H2 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 O2 #6      H20 #14        6   21     0      0.976    0.972    0.004     0.007     7.794
 C3 #7      O3 #8          1    6     0      1.421    1.418    0.003     0.003     5.047
 C3 #7      C4 #9          1    1     0      1.525    1.508    0.017     0.091     4.258
 C3 #7      H3 #15         1    5     0      1.095    1.093    0.002     0.002     4.766
 O3 #8      H30 #16        6   21     0      0.980    0.972    0.008     0.039     7.794
 C4 #9      O4 #10         1    6     0      1.446    1.418    0.028     0.273     5.047
 C4 #9      C5 #11         1    1     0      1.528    1.508    0.020     0.120     4.258
 C4 #9      H4 #17         1    5     0      1.098    1.093    0.005     0.007     4.766
 C5 #11     H51 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #11     H52 #19        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #11     O5 #21         1    6     0      1.428    1.418    0.010     0.032     5.047
 H50 #20    O5 #21        21    6     0      0.972    0.972    0.000     0.000     7.794

      TOTAL BOND STRAIN ENERGY =     1.5884


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      C2    45    1    1    0     108.232    105.028      3.204      0.263      1.197
 N1   C1 #1      O4    45    1    6    0     109.300    104.438      4.862      0.763      1.523
 N1   C1 #1      H1    45    1    5    0     107.797    105.197      2.600      0.108      0.741
 C2   C1 #1      O4     1    1    6    0     108.613    108.133      0.480      0.005      0.992
 C2   C1 #1      H1     1    1    5    0     113.804    110.549      3.255      0.144      0.636
 O4   C1 #1      H1     6    1    5    0     109.022    108.577      0.445      0.003      0.781
 C1   N1 #2      O10    1   45   32    0     118.073    118.182     -0.109      0.000      1.260
 C1   N1 #2      O20    1   45   32    0     116.555    118.182     -1.627      0.074      1.260
 O10  N1 #2      O20   32   45   32    0     125.287    128.036     -2.749      0.248      1.467
 C1   C2 #5      O2     1    1    6    0     111.567    108.133      3.434      0.250      0.992
 C1   C2 #5      C3     1    1    1    0     102.029    109.608     -7.579      1.128      0.851
 C1   C2 #5      H2     1    1    5    0     115.626    110.549      5.077      0.347      0.636
 O2   C2 #5      C3     6    1    1    0     107.762    108.133     -0.371      0.003      0.992
 O2   C2 #5      H2     6    1    5    0     106.987    108.577     -1.590      0.044      0.781
 C3   C2 #5      H2     1    1    5    0     112.674    110.549      2.125      0.062      0.636
 C2   O2 #6      H20    1    6   21    0     108.006    106.503      1.503      0.039      0.793
 C2   C3 #7      O3     1    1    6    0     111.861    108.133      3.728      0.294      0.992
 C2   C3 #7      C4     1    1    1    0     101.972    109.608     -7.636      1.146      0.851
 C2   C3 #7      H3     1    1    5    0     110.566    110.549      0.017      0.000      0.636
 O3   C3 #7      C4     6    1    1    0     112.893    108.133      4.760      0.476      0.992
 O3   C3 #7      H3     6    1    5    0     108.593    108.577      0.016      0.000      0.781
 C4   C3 #7      H3     1    1    5    0     110.869    110.549      0.320      0.001      0.636
 C3   O3 #8      H30    1    6   21    0     105.717    106.503     -0.786      0.011      0.793
 C3   C4 #9      O4     1    1    6    0     105.864    108.133     -2.269      0.114      0.992
 C3   C4 #9      C5     1    1    1    0     112.479    109.608      2.871      0.151      0.851
 C3   C4 #9      H4     1    1    5    0     111.296    110.549      0.747      0.008      0.636
 O4   C4 #9      C5     6    1    1    0     110.539    108.133      2.406      0.124      0.992
 O4   C4 #9      H4     6    1    5    0     107.240    108.577     -1.337      0.031      0.781
 C5   C4 #9      H4     1    1    5    0     109.259    110.549     -1.290      0.023      0.636
 C1   O4 #10     C4     1    6    1    0     107.571    106.926      0.645      0.011      1.197
 C4   C5 #11     H51    1    1    5    0     110.734    110.549      0.185      0.000      0.636
 C4   C5 #11     H52    1    1    5    0     111.053    110.549      0.504      0.004      0.636
 C4   C5 #11     O5     1    1    6    0     109.813    108.133      1.680      0.061      0.992
 H51  C5 #11     H52    5    1    5    0     109.572    108.836      0.736      0.006      0.516
 H51  C5 #11     O5     5    1    6    0     107.726    108.577     -0.851      0.012      0.781
 H52  C5 #11     O5     5    1    6    0     107.840    108.577     -0.737      0.009      0.781
 C5   O5 #21     H50    1    6   21    0     106.972    106.503      0.469      0.004      0.793

     TOTAL ANGLE STRAIN ENERGY =     5.9676


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      C2    45    1    1    0     108.232      3.204      0.036      0.086      0.300
 C2   C1 #1      N1     1    1   45    0     108.232      3.204      0.015      0.037      0.300
 N1   C1 #1      O4    45    1    6    0     109.300      4.862      0.036      0.130      0.300
 O4   C1 #1      N1     6    1   45    0     109.300      4.862      0.027      0.098      0.300
 N1   C1 #1      H1    45    1    5    0     107.797      2.600      0.036      0.070      0.300
 H1   C1 #1      N1     5    1   45    0     107.797      2.600      0.002      0.001      0.100
 C2   C1 #1      O4     1    1    6    0     108.613      0.480      0.015      0.003      0.173
 O4   C1 #1      C2     6    1    1    0     108.613      0.480      0.027      0.013      0.417
 C2   C1 #1      H1     1    1    5    0     113.804      3.255      0.015      0.028      0.227
 H1   C1 #1      C2     5    1    1    0     113.804      3.255      0.002      0.001      0.070
 O4   C1 #1      H1     6    1    5    0     109.022      0.445      0.027      0.013      0.436
 H1   C1 #1      O4     5    1    6    0     109.022      0.445      0.002      0.000      0.013
 C1   N1 #2      O10    1   45   32    0     118.073     -0.109      0.036     -0.003      0.300
 O10  N1 #2      C1    32   45    1    0     118.073     -0.109      0.007     -0.001      0.300
 C1   N1 #2      O20    1   45   32    0     116.555     -1.627      0.036     -0.044      0.300
 O20  N1 #2      C1    32   45    1    0     116.555     -1.627      0.006     -0.007      0.300
 O10  N1 #2      O20   32   45   32    0     125.287     -2.749      0.007     -0.014      0.300
 O20  N1 #2      O10   32   45   32    0     125.287     -2.749      0.006     -0.012      0.300
 C1   C2 #5      O2     1    1    6    0     111.567      3.434      0.015      0.023      0.173
 O2   C2 #5      C1     6    1    1    0     111.567      3.434      0.027      0.097      0.417
 C1   C2 #5      C3     1    1    1    0     102.029     -7.579      0.015     -0.060      0.206
 C3   C2 #5      C1     1    1    1    0     102.029     -7.579      0.015     -0.058      0.206
 C1   C2 #5      H2     1    1    5    0     115.626      5.077      0.015      0.044      0.227
 H2   C2 #5      C1     5    1    1    0     115.626      5.077      0.002      0.001      0.070
 O2   C2 #5      C3     6    1    1    0     107.762     -0.371      0.027     -0.010      0.417
 C3   C2 #5      O2     1    1    6    0     107.762     -0.371      0.015     -0.002      0.173
 O2   C2 #5      H2     6    1    5    0     106.987     -1.590      0.027     -0.047      0.436
 H2   C2 #5      O2     5    1    6    0     106.987     -1.590      0.002      0.000      0.013
 C3   C2 #5      H2     1    1    5    0     112.674      2.125      0.015      0.018      0.227
 H2   C2 #5      C3     5    1    1    0     112.674      2.125      0.002      0.001      0.070
 C2   O2 #6      H20    1    6   21    0     108.006      1.503      0.027      0.026      0.256
 H20  O2 #6      C2    21    6    1    0     108.006      1.503      0.004      0.002      0.143
 C2   C3 #7      O3     1    1    6    0     111.861      3.728      0.015      0.024      0.173
 O3   C3 #7      C2     6    1    1    0     111.861      3.728      0.003      0.012      0.417
 C2   C3 #7      C4     1    1    1    0     101.972     -7.636      0.015     -0.059      0.206
 C4   C3 #7      C2     1    1    1    0     101.972     -7.636      0.017     -0.069      0.206
 C2   C3 #7      H3     1    1    5    0     110.566      0.017      0.015      0.000      0.227
 H3   C3 #7      C2     5    1    1    0     110.566      0.017      0.002      0.000      0.070
 O3   C3 #7      C4     6    1    1    0     112.893      4.760      0.003      0.015      0.417
 C4   C3 #7      O3     1    1    6    0     112.893      4.760      0.017      0.036      0.173
 O3   C3 #7      H3     6    1    5    0     108.593      0.016      0.003      0.000      0.436
 H3   C3 #7      O3     5    1    6    0     108.593      0.016      0.002      0.000      0.013
 C4   C3 #7      H3     1    1    5    0     110.869      0.320      0.017      0.003      0.227
 H3   C3 #7      C4     5    1    1    0     110.869      0.320      0.002      0.000      0.070
 C3   O3 #8      H30    1    6   21    0     105.717     -0.786      0.003     -0.002      0.256
 H30  O3 #8      C3    21    6    1    0     105.717     -0.786      0.008     -0.002      0.143
 C3   C4 #9      O4     1    1    6    0     105.864     -2.269      0.017     -0.017      0.173
 O4   C4 #9      C3     6    1    1    0     105.864     -2.269      0.028     -0.067      0.417
 C3   C4 #9      C5     1    1    1    0     112.479      2.871      0.017      0.026      0.206
 C5   C4 #9      C3     1    1    1    0     112.479      2.871      0.020      0.030      0.206
 C3   C4 #9      H4     1    1    5    0     111.296      0.747      0.017      0.007      0.227
 H4   C4 #9      C3     5    1    1    0     111.296      0.747      0.005      0.001      0.070
 O4   C4 #9      C5     6    1    1    0     110.539      2.406      0.028      0.071      0.417
 C5   C4 #9      O4     1    1    6    0     110.539      2.406      0.020      0.021      0.173
 O4   C4 #9      H4     6    1    5    0     107.240     -1.337      0.028     -0.041      0.436
 H4   C4 #9      O4     5    1    6    0     107.240     -1.337      0.005      0.000      0.013
 C5   C4 #9      H4     1    1    5    0     109.259     -1.290      0.020     -0.015      0.227
 H4   C4 #9      C5     5    1    1    0     109.259     -1.290      0.005     -0.001      0.070
 C1   O4 #10     C4     1    6    1    0     107.571      0.645      0.027      0.013      0.309
 C4   O4 #10     C1     1    6    1    0     107.571      0.645      0.028      0.014      0.309
 C4   C5 #11     H51    1    1    5    0     110.734      0.185      0.020      0.002      0.227
 H51  C5 #11     C4     5    1    1    0     110.734      0.185      0.002      0.000      0.070
 C4   C5 #11     H52    1    1    5    0     111.053      0.504      0.020      0.006      0.227
 H52  C5 #11     C4     5    1    1    0     111.053      0.504      0.001      0.000      0.070
 C4   C5 #11     O5     1    1    6    0     109.813      1.680      0.020      0.015      0.173
 O5   C5 #11     C4     6    1    1    0     109.813      1.680      0.010      0.017      0.417
 H51  C5 #11     H52    5    1    5    0     109.572      0.736      0.002      0.000      0.115
 H52  C5 #11     H51    5    1    5    0     109.572      0.736      0.001      0.000      0.115
 H51  C5 #11     O5     5    1    6    0     107.726     -0.851      0.002      0.000      0.013
 O5   C5 #11     H51    6    1    5    0     107.726     -0.851      0.010     -0.009      0.436
 H52  C5 #11     O5     5    1    6    0     107.840     -0.737      0.001      0.000      0.013
 O5   C5 #11     H52    6    1    5    0     107.840     -0.737      0.010     -0.008      0.436
 C5   O5 #21     H50    1    6   21    0     106.972      0.469      0.010      0.003      0.256
 H50  O5 #21     C5    21    6    1    0     106.972      0.469      0.000      0.000      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4632


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   O10  O20 #4         1 45 32 32        -2.834       0.026      0.150
 C1   N1   O20  O10 #3         1 45 32 32         2.796       0.026      0.150
 O10  N1   O20  C1 #1         32 45 32  1        -3.064       0.031      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0830


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #5      O2 #6      H20       1   1   6  21     0      76.192     0.295   0.000   0.270   0.237
 C1   C2 #5      C3 #7      O3        1   1   1   6     0     155.560     0.440  -0.688   1.757   0.477
 C1   C2 #5      C3 #7      C4        1   1   1   1     5      34.659     0.381   0.144  -0.547   1.126
 C1   C2 #5      C3 #7      H3        1   1   1   5     0     -83.277    -0.178   0.639  -0.630   0.264
 C1   O4 #10     C4 #9      C3        1   6   1   1     5      22.629    -0.374   0.000   0.243  -0.596
 C1   O4 #10     C4 #9      C5        1   6   1   1     0     144.697     0.671  -0.681   0.755   0.755
 C1   O4 #10     C4 #9      H4        1   6   1   5     0     -96.286     0.947   0.571   0.319   0.570
 N1   C1 #1      C2 #5      O2       45   1   1   6     0    -149.175     0.156   0.000   0.000   0.300
 N1   C1 #1      C2 #5      C3       45   1   1   1     0      96.014     0.196   0.000   0.000   0.300
 N1   C1 #1      C2 #5      H2       45   1   1   5     0     -26.626     0.176   0.000   0.000   0.300
 N1   C1 #1      O4 #10     C4       45   1   6   1     0    -117.715     0.199   0.000   0.000   0.200
 O10  N1 #2      C1 #1      C2       32  45   1   1     0     -69.868     0.007   0.000   0.000   0.100
 O10  N1 #2      C1 #1      O4       32  45   1   6     0      48.258     0.009   0.000   0.000   0.100
 O10  N1 #2      C1 #1      H1       32  45   1   5     0     166.625     0.015   0.000   0.000   0.125
 O20  N1 #2      C1 #1      C2       32  45   1   1     0     106.963     0.089   0.000   0.000   0.100
 O20  N1 #2      C1 #1      O4       32  45   1   6     0    -134.911     0.086   0.000   0.000   0.100
 O20  N1 #2      C1 #1      H1       32  45   1   5     0     -16.544     0.103   0.000   0.000   0.125
 C2   C1 #1      O4 #10     C4        1   1   6   1     5       0.172    -0.596   0.000   0.243  -0.596
 C2   C3 #7      O3 #8      H30       1   1   6  21     0     -34.910     0.177   0.000   0.270   0.237
 C2   C3 #7      C4 #9      O4        1   1   1   6     5     -36.208     0.018   0.000   0.000   0.054
 C2   C3 #7      C4 #9      C5        1   1   1   1     0    -157.026     0.214   0.103   0.681   0.332
 C2   C3 #7      C4 #9      H4        1   1   1   5     0      79.989    -0.170   0.639  -0.630   0.264
 O2   C2 #5      C1 #1      O4        6   1   1   6     0      92.261     2.128   0.408   1.397   0.961
 O2   C2 #5      C1 #1      H1        6   1   1   5     0     -29.371    -0.210  -0.654   1.072   0.279
 O2   C2 #5      C3 #7      O3        6   1   1   6     0      37.985     1.179   0.408   1.397   0.961
 O2   C2 #5      C3 #7      C4        6   1   1   1     0     -82.916     1.496  -0.688   1.757   0.477
 O2   C2 #5      C3 #7      H3        6   1   1   5     0     159.148     0.190  -0.654   1.072   0.279
 C3   C2 #5      C1 #1      O4        1   1   1   6     5     -22.549     0.037   0.000   0.000   0.054
 C3   C2 #5      C1 #1      H1        1   1   1   5     0    -144.181     0.016   0.639  -0.630   0.264
 C3   C2 #5      O2 #6      H20       1   1   6  21     0    -172.589     0.013   0.000   0.270   0.237
 C3   C4 #9      C5 #11     H51       1   1   1   5     0      70.086    -0.111   0.639  -0.630   0.264
 C3   C4 #9      C5 #11     H52       1   1   1   5     0     -51.887     0.138   0.639  -0.630   0.264
 C3   C4 #9      C5 #11     O5        1   1   1   6     0    -171.070     0.064  -0.688   1.757   0.477
 O3   C3 #7      C2 #5      H2        6   1   1   5     0     -79.810     0.722  -0.654   1.072   0.279
 O3   C3 #7      C4 #9      O4        6   1   1   6     0    -156.389     0.564   0.408   1.397   0.961
 O3   C3 #7      C4 #9      C5        6   1   1   1     0      82.793     1.493  -0.688   1.757   0.477
 O3   C3 #7      C4 #9      H4        6   1   1   5     0     -40.192    -0.062  -0.654   1.072   0.279
 C4   C3 #7      C2 #5      H2        1   1   1   5     0     159.289     0.012   0.639  -0.630   0.264
 C4   C3 #7      O3 #8      H30       1   1   6  21     0      79.423     0.317   0.000   0.270   0.237
 C4   O4 #10     C1 #1      H1        1   6   1   5     0     124.685     0.900   0.571   0.319   0.570
 C4   C5 #11     O5 #21     H50       1   1   6  21     0    -173.184     0.011   0.000   0.270   0.237
 O4   C1 #1      C2 #5      H2        6   1   1   5     0    -145.189     0.465  -0.654   1.072   0.279
 O4   C4 #9      C3 #7      H3        6   1   1   5     0      81.511     0.753  -0.654   1.072   0.279
 O4   C4 #9      C5 #11     H51       6   1   1   5     0     -48.009     0.073  -0.654   1.072   0.279
 O4   C4 #9      C5 #11     H52       6   1   1   5     0    -169.983     0.046  -0.654   1.072   0.279
 O4   C4 #9      C5 #11     O5        6   1   1   6     0      70.834     1.593   0.408   1.397   0.961
 C5   C4 #9      C3 #7      H3        1   1   1   5     0     -39.307     0.384   0.639  -0.630   0.264
 H1   C1 #1      C2 #5      H2        5   1   1   5     0      93.178    -1.065   0.284  -1.386   0.314
 H2   C2 #5      O2 #6      H20       5   1   6  21     0     -51.182     0.335   0.596  -0.276   0.346
 H2   C2 #5      C3 #7      H3        5   1   1   5     0      41.353    -0.287   0.284  -1.386   0.314
 H3   C3 #7      O3 #8      H30       5   1   6  21     0    -157.207     0.091   0.596  -0.276   0.346
 H3   C3 #7      C4 #9      H4        5   1   1   5     0    -162.292    -0.059   0.284  -1.386   0.314
 H4   C4 #9      C5 #11     H51       5   1   1   5     0    -165.794    -0.038   0.284  -1.386   0.314
 H4   C4 #9      C5 #11     H52       5   1   1   5     0      72.232    -1.040   0.284  -1.386   0.314
 H4   C4 #9      C5 #11     O5        5   1   1   6     0     -46.951     0.054  -0.654   1.072   0.279
 H51  C5 #11     O5 #21     H50       5   1   6  21     0     -52.505     0.319   0.596  -0.276   0.346
 H52  C5 #11     O5 #21     H50       5   1   6  21     0      65.680     0.199   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    13.5827


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    94.927     9.026    26.949   -17.923    83.057     2.844

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O10 #3      2.972    0.581    1.254   -0.674  -11.999  3.795  0.069 
 C2 #5      O20 #4      3.277    0.061    0.420   -0.359  -10.899  3.795  0.069 
 O2 #6      N1 #2       3.687   -0.065    0.110   -0.175  -36.246  3.827  0.069 
 C3 #7      N1 #2       3.178    0.437    1.043   -0.606   17.280  3.984  0.070 
 C3 #7      O10 #3      3.151    0.199    0.661   -0.463  -15.107  3.795  0.069 
 C3 #7      O20 #4      4.284   -0.048    0.014   -0.062  -11.156  3.795  0.069 
 O3 #8      C1 #1       3.626   -0.064    0.111   -0.175  -23.963  3.771  0.068 
 O3 #8      O2 #6       2.643    1.345    2.390   -1.045   42.762  3.558  0.076 
 C4 #9      N1 #2       3.385    0.111    0.514   -0.403   16.238  3.984  0.070 
 C4 #9      O10 #3      3.453   -0.031    0.225   -0.256  -13.802  3.795  0.069 
 C4 #9      O2 #6       2.969    0.526    1.167   -0.641  -15.709  3.771  0.068 
 O4 #10     O10 #3      2.776    0.775    1.581   -0.806   25.661  3.590  0.076 
 O4 #10     O20 #4      3.422   -0.069    0.140   -0.208   20.891  3.590  0.076 
 O4 #10     O2 #6       3.187   -0.012    0.301   -0.313   29.302  3.558  0.076 
 O4 #10     O3 #8       3.620   -0.075    0.061   -0.136   25.841  3.558  0.076 
 C5 #11     C1 #1       3.607   -0.037    0.203   -0.240    9.919  3.938  0.068 
 C5 #11     N1 #2       4.292   -0.059    0.027   -0.086   17.127  3.984  0.070 
 C5 #11     O10 #3      3.966   -0.064    0.039   -0.103  -12.039  3.795  0.069 
 C5 #11     C2 #5       3.738   -0.060    0.131   -0.191    5.155  3.938  0.068 
 C5 #11     O3 #8       3.215    0.097    0.480   -0.384  -14.526  3.771  0.068 
 H1 #12     O10 #3      3.228   -0.032    0.059   -0.091    0.000  3.368  0.034 
 H1 #12     O20 #4      2.425    0.889    1.466   -0.577    0.000  3.368  0.034 
 H1 #12     O2 #6       2.587    0.327    0.686   -0.359    0.000  3.325  0.035 
 H1 #12     C3 #7       3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H1 #12     C4 #9       3.099    0.028    0.177   -0.149    0.000  3.599  0.028 
 H2 #13     N1 #2       2.571    0.963    1.511   -0.549    0.000  3.667  0.028 
 H2 #13     O10 #3      2.990    0.001    0.151   -0.150    0.000  3.368  0.034 
 H2 #13     O20 #4      3.171   -0.028    0.074   -0.102    0.000  3.368  0.034 
 H2 #13     O3 #8       2.900    0.019    0.191   -0.172    0.000  3.325  0.035 
 H2 #13     C4 #9       3.344   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2 #13     O4 #10      3.333   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H2 #13     H1 #12      2.834   -0.020    0.039   -0.059    0.000  2.970  0.022 
 H20 #14    C1 #1       2.750    0.073    0.280   -0.206   18.510  3.276  0.033 
 H20 #14    C3 #7       3.244   -0.033    0.037   -0.071    8.469  3.276  0.033 
 H20 #14    H1 #12      2.574   -0.013    0.058   -0.072    0.000  2.792  0.021 
 H20 #14    H2 #13      2.238    0.121    0.299   -0.178    0.000  2.792  0.021 
 H3 #15     C1 #1       2.804    0.255    0.538   -0.283    0.000  3.599  0.028 
 H3 #15     N1 #2       3.086    0.057    0.227   -0.170    0.000  3.667  0.028 
 H3 #15     O10 #3      2.650    0.269    0.595   -0.326    0.000  3.368  0.034 
 H3 #15     O2 #6       3.331   -0.035    0.034   -0.070    0.000  3.325  0.035 
 H3 #15     O4 #10      2.811    0.064    0.274   -0.210    0.000  3.325  0.035 
 H3 #15     C5 #11      2.656    0.537    0.938   -0.401    0.000  3.599  0.028 
 H3 #15     H2 #13      2.438    0.079    0.235   -0.156    0.000  2.970  0.022 
 H30 #16    C2 #5       2.404    0.679    1.168   -0.490   11.367  3.276  0.033 
 H30 #16    O2 #6       2.048    0.055    0.182   -0.127  -43.049  2.469  0.019 
 H30 #16    C4 #9       2.753    0.071    0.276   -0.205    9.953  3.276  0.033 
 H30 #16    H2 #13      2.932   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H30 #16    H3 #15      2.814   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H4 #17     C1 #1       2.861    0.186    0.434   -0.249    0.000  3.599  0.028 
 H4 #17     C2 #5       2.784    0.284    0.580   -0.296    0.000  3.599  0.028 
 H4 #17     O2 #6       2.825    0.056    0.259   -0.204    0.000  3.325  0.035 
 H4 #17     O3 #8       2.617    0.274    0.608   -0.334    0.000  3.325  0.035 
 H4 #17     H3 #15      3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H4 #17     H30 #16     2.576   -0.013    0.058   -0.071    0.000  2.792  0.021 
 H51 #18    C1 #1       3.693   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H51 #18    O10 #3      3.390   -0.034    0.032   -0.066    0.000  3.368  0.034 
 H51 #18    C3 #7       2.881    0.165    0.404   -0.238    0.000  3.599  0.028 
 H51 #18    O4 #10      2.627    0.259    0.585   -0.326    0.000  3.325  0.035 
 H51 #18    H3 #15      2.597    0.010    0.113   -0.103    0.000  2.970  0.022 
 H51 #18    H4 #17      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H52 #19    C3 #7       2.743    0.351    0.677   -0.326    0.000  3.599  0.028 
 H52 #19    O3 #8       2.941    0.005    0.162   -0.157    0.000  3.325  0.035 
 H52 #19    O4 #10      3.391   -0.035    0.027   -0.062    0.000  3.325  0.035 
 H52 #19    H3 #15      2.808   -0.018    0.044   -0.062    0.000  2.970  0.022 
 H52 #19    H4 #17      2.585    0.013    0.119   -0.106    0.000  2.970  0.022 
 H50 #20    C4 #9       3.249   -0.033    0.037   -0.070    8.455  3.276  0.033 
 H50 #20    H51 #18     2.226    0.134    0.318   -0.184    0.000  2.792  0.021 
 H50 #20    H52 #19     2.311    0.065    0.209   -0.144    0.000  2.792  0.021 
 O5 #21     C1 #1       4.359   -0.042    0.010   -0.052  -26.643  3.771  0.068 
 O5 #21     C3 #7       3.777   -0.068    0.066   -0.134  -12.390  3.771  0.068 
 O5 #21     O4 #10      2.965    0.201    0.700   -0.499   31.456  3.558  0.076 
 O5 #21     H4 #17      2.572    0.358    0.731   -0.373    0.000  3.325  0.035 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FACYAJ

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  4 PI electrons
       PI PAIR ON O OR S          13
       PI PAIR ON O OR S          12
 SUBRING  3 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           4           3
  EXOCYCLIC MULT BOND           9           1
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C11 #1       63    O21 #2       59    C31 #3       63    C311 #4      64
 C41 #5       37    C51 #6       37    C61 #7       37    C71 #8       37
 C711 #9      64    C81 #10       4    N91 #11      42    O101 #12      6
 O111 #13      6    C121 #14      1    H31 #15       5    H41 #16       5
 H71 #17       5    H211 #18      5    H221 #19      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C11 #1      C5A    O21 #2      OFUR   C31 #3      C5A    C311 #4     C5B 
 C41 #5      CB     C51 #6      CB     C61 #7      CB     C71 #8      CB  
 C711 #9     C5B    C81 #10     CSP    N91 #11     NSP    O101 #12    OC=C
 O111 #13    OC=C   C121 #14    CR     H31 #15     HC     H41 #16     HC  
 H71 #17     HC     H211 #18    HC     H221 #19    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C11 #1     0.160    O21 #2    -0.280    C31 #3    -0.010    C311 #4    0.000
 C41 #5    -0.150    C51 #6     0.083    C61 #7     0.083    C71 #8    -0.150
 C711 #9    0.000    C81 #10    0.537    N91 #11   -0.557    O101 #12  -0.363
 O111 #13  -0.363    C121 #14   0.560    H31 #15    0.150    H41 #16    0.150
 H71 #17    0.150    H211 #18   0.000    H221 #19   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C11 #1     0.000    O21 #2     0.000    C31 #3     0.000    C311 #4    0.000
 C41 #5     0.000    C51 #6     0.000    C61 #7     0.000    C71 #8     0.000
 C711 #9    0.000    C81 #10    0.000    N91 #11    0.000    O101 #12   0.000
 O111 #13   0.000    C121 #14   0.000    H31 #15    0.000    H41 #16    0.000
 H71 #17    0.000    H211 #18   0.000    H221 #19   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.11543
 
 Bond Stretching          2.08481
 Angle Bending           14.13302
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.09606
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           1.22366
     Total Torsion        1.22366
 Nonbonded
     vdW Repulsion       31.62064
     vdW Attraction     -16.34665
     Net vdW             15.27399
 Electrostatic            9.49601
 
     RMS gradient =  3.17E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C11 #1     O21 #2        63   59     0      1.373    1.360    0.013     0.070     5.787
 C11 #1     C711 #9       63   64     0      1.371    1.377   -0.006     0.017     7.118
 C11 #1     C81 #10       63    4     1      1.418    1.416    0.002     0.002     5.633
 O21 #2     C31 #3        59   63     0      1.371    1.360    0.011     0.046     5.787
 C31 #3     C311 #4       63   64     0      1.369    1.377   -0.008     0.030     7.118
 C31 #3     H31 #15       63    5     0      1.082    1.080    0.002     0.001     5.531
 C311 #4    C41 #5        64   37     0      1.390    1.379    0.011     0.052     6.161
 C311 #4    C711 #9       64   64     0      1.437    1.418    0.019     0.108     4.313
 C41 #5     C51 #6        37   37     0      1.400    1.374    0.026     0.265     5.573
 C41 #5     H41 #16       37    5     0      1.078    1.084   -0.006     0.012     5.306
 C51 #6     C61 #7        37   37     0      1.418    1.374    0.044     0.726     5.573
 C51 #6     O101 #12      37    6     0      1.370    1.376   -0.006     0.017     5.614
 C61 #7     C71 #8        37   37     0      1.401    1.374    0.027     0.272     5.573
 C61 #7     O111 #13      37    6     0      1.369    1.376   -0.007     0.017     5.614
 C71 #8     C711 #9       37   64     0      1.394    1.379    0.015     0.091     6.161
 C71 #8     H71 #17       37    5     0      1.079    1.084   -0.005     0.009     5.306
 C81 #10    N91 #11        4   42     0      1.161    1.160    0.001     0.002    16.582
 O101 #12   C121 #14       6    1     0      1.440    1.418    0.022     0.172     5.047
 O111 #13   C121 #14       6    1     0      1.440    1.418    0.022     0.171     5.047
 C121 #14   H211 #18       1    5     0      1.096    1.093    0.003     0.003     4.766
 C121 #14   H221 #19       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.0848


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O21  C11 #1     C711  59   63   64    0     109.787    110.108     -0.321      0.002      1.035
 O21  C11 #1     C81   59   63    4    1     117.356    114.804      2.552      0.170      1.211
 C711 C11 #1     C81   64   63    4    1     132.857    127.817      5.040      0.427      0.795
 C11  O21 #2     C31   63   59   63    0     107.726    106.313      1.413      0.055      1.273
 O21  C31 #3     C311  59   63   64    0     109.468    110.108     -0.640      0.009      1.035
 O21  C31 #3     H31   59   63    5    0     115.503    114.076      1.427      0.035      0.784
 C311 C31 #3     H31   64   63    5    0     135.029    131.721      3.308      0.135      0.577
 C31  C311 #4    C41   63   64   37    0     126.981    117.966      9.015      1.513      0.906
 C31  C311 #4    C711  63   64   64    0     106.887    108.239     -1.352      0.035      0.866
 C41  C311 #4    C711  37   64   64    0     126.131    136.087     -9.956      1.985      0.854
 C311 C41 #5     C51   64   37   37    0     107.983    112.567     -4.584      0.201      0.423
 C311 C41 #5     H41   64   37    5    0     127.488    121.446      6.042      0.401      0.523
 C51  C41 #5     H41   37   37    5    0     124.529    120.571      3.958      0.188      0.563
 C41  C51 #6     C61   37   37   37    0     126.073    119.977      6.096      0.522      0.669
 C41  C51 #6     O101  37   37    6    0     122.607    116.495      6.112      0.759      0.968
 C61  C51 #6     O101  37   37    6    0     111.320    116.495     -5.175      0.589      0.968
 C51  C61 #7     C71   37   37   37    0     126.103    119.977      6.126      0.527      0.669
 C51  C61 #7     O111  37   37    6    0     111.322    116.495     -5.173      0.588      0.968
 C71  C61 #7     O111  37   37    6    0     122.575    116.495      6.080      0.751      0.968
 C61  C71 #8     C711  37   37   64    0     108.082    112.567     -4.485      0.192      0.423
 C61  C71 #8     H71   37   37    5    0     124.264    120.571      3.693      0.164      0.563
 C711 C71 #8     H71   64   37    5    0     127.655    121.446      6.209      0.423      0.523
 C11  C711 #9    C311  63   64   64    0     106.132    108.239     -2.107      0.086      0.866
 C11  C711 #9    C71   63   64   37    0     128.239    117.966     10.273      1.946      0.906
 C311 C711 #9    C71   64   64   37    0     125.629    136.087    -10.458      2.197      0.854
 C11  C81 #10    N91   63    4   42    1     178.859    180.000     -1.141      0.014      0.474
 C51  O101 #12   C121  37    6    1    0     101.725    102.846     -1.121      0.030      1.075
 C61  O111 #13   C121  37    6    1    0     101.733    102.846     -1.113      0.029      1.075
 O101 C121 #14   O111   6    1    6    0     113.900    111.368      2.532      0.160      1.156
 O101 C121 #14   H211   6    1    5    0     108.566    108.577     -0.011      0.000      0.781
 O101 C121 #14   H221   6    1    5    0     108.565    108.577     -0.012      0.000      0.781
 O111 C121 #14   H211   6    1    5    0     108.569    108.577     -0.008      0.000      0.781
 O111 C121 #14   H221   6    1    5    0     108.569    108.577     -0.008      0.000      0.781
 H211 C121 #14   H221   5    1    5    0     108.557    108.836     -0.279      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    14.1330


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O21  C11 #1     C711  59   63   64    0     109.787     -0.321      0.013     -0.009      0.852
 C711 C11 #1     O21   64   63   59    0     109.787     -0.321     -0.006      0.002      0.332
 O21  C11 #1     C81   59   63    4    1     117.356      2.552      0.013      0.025      0.300
 C81  C11 #1     O21    4   63   59    1     117.356      2.552      0.002      0.004      0.300
 C711 C11 #1     C81   64   63    4    1     132.857      5.040     -0.006     -0.022      0.300
 C81  C11 #1     C711   4   63   64    1     132.857      5.040      0.002      0.008      0.300
 C11  O21 #2     C31   63   59   63    0     107.726      1.413      0.013      0.023      0.497
 C31  O21 #2     C11   63   59   63    0     107.726      1.413      0.011      0.019      0.497
 O21  C31 #3     C311  59   63   64    0     109.468     -0.640      0.011     -0.015      0.852
 C311 C31 #3     O21   64   63   59    0     109.468     -0.640     -0.008      0.004      0.332
 O21  C31 #3     H31   59   63    5    0     115.503      1.427      0.011      0.022      0.588
 H31  C31 #3     O21    5   63   59    0     115.503      1.427      0.002      0.000      0.067
 C311 C31 #3     H31   64   63    5    0     135.029      3.308     -0.008     -0.023      0.370
 H31  C31 #3     C311   5   63   64    0     135.029      3.308      0.002      0.001      0.055
 C31  C311 #4    C41   63   64   37    0     126.981      9.015     -0.008     -0.051      0.299
 C41  C311 #4    C31   37   64   63    0     126.981      9.015      0.011      0.015      0.059
 C31  C311 #4    C711  63   64   64    0     106.887     -1.352     -0.008      0.005      0.206
 C711 C311 #4    C31   64   64   63    0     106.887     -1.352      0.019     -0.002      0.030
 C41  C311 #4    C711  37   64   64    0     126.131     -9.956      0.011     -0.076      0.277
 C711 C311 #4    C41   64   64   37    0     126.131     -9.956      0.019     -0.180      0.377
 C311 C41 #5     C51   64   37   37    0     107.983     -4.584      0.011      0.029     -0.229
 C51  C41 #5     C311  37   37   64    0     107.983     -4.584      0.026      0.070     -0.229
 C311 C41 #5     H41   64   37    5    0     127.488      6.042      0.011      0.060      0.364
 H41  C41 #5     C311   5   37   64    0     127.488      6.042     -0.006     -0.014      0.167
 C51  C41 #5     H41   37   37    5    0     124.529      3.958      0.026      0.066      0.250
 H41  C41 #5     C51    5   37   37    0     124.529      3.958     -0.006     -0.016      0.279
 C41  C51 #6     C61   37   37   37    0     126.073      6.096      0.026     -0.166     -0.411
 C61  C51 #6     C41   37   37   37    0     126.073      6.096      0.044     -0.280     -0.411
 C41  C51 #6     O101  37   37    6    0     122.607      6.112      0.026      0.137      0.339
 O101 C51 #6     C41    6   37   37    0     122.607      6.112     -0.006     -0.082      0.830
 C61  C51 #6     O101  37   37    6    0     111.320     -5.175      0.044     -0.196      0.339
 O101 C51 #6     C61    6   37   37    0     111.320     -5.175     -0.006      0.069      0.830
 C51  C61 #7     C71   37   37   37    0     126.103      6.126      0.044     -0.281     -0.411
 C71  C61 #7     C51   37   37   37    0     126.103      6.126      0.027     -0.169     -0.411
 C51  C61 #7     O111  37   37    6    0     111.322     -5.173      0.044     -0.196      0.339
 O111 C61 #7     C51    6   37   37    0     111.322     -5.173     -0.007      0.070      0.830
 C71  C61 #7     O111  37   37    6    0     122.575      6.080      0.027      0.139      0.339
 O111 C61 #7     C71    6   37   37    0     122.575      6.080     -0.007     -0.083      0.830
 C61  C71 #8     C711  37   37   64    0     108.082     -4.485      0.027      0.069     -0.229
 C711 C71 #8     C61   64   37   37    0     108.082     -4.485      0.015      0.038     -0.229
 C61  C71 #8     H71   37   37    5    0     124.264      3.693      0.027      0.062      0.250
 H71  C71 #8     C61    5   37   37    0     124.264      3.693     -0.005     -0.012      0.279
 C711 C71 #8     H71   64   37    5    0     127.655      6.209      0.015      0.083      0.364
 H71  C71 #8     C711   5   37   64    0     127.655      6.209     -0.005     -0.012      0.167
 C11  C711 #9    C311  63   64   64    0     106.132     -2.107     -0.006      0.006      0.206
 C311 C711 #9    C11   64   64   63    0     106.132     -2.107      0.019     -0.003      0.030
 C11  C711 #9    C71   63   64   37    0     128.239     10.273     -0.006     -0.044      0.299
 C71  C711 #9    C11   37   64   63    0     128.239     10.273      0.015      0.022      0.059
 C311 C711 #9    C71   64   64   37    0     125.629    -10.458      0.019     -0.189      0.377
 C71  C711 #9    C311  37   64   64    0     125.629    -10.458      0.015     -0.106      0.277
 C51  O101 #12   C121  37    6    1    0     101.725     -1.121     -0.006      0.007      0.375
 C121 O101 #12   C51    1    6   37    0     101.725     -1.121      0.022     -0.010      0.163
 C61  O111 #13   C121  37    6    1    0     101.733     -1.113     -0.007      0.007      0.375
 C121 O111 #13   C61    1    6   37    0     101.733     -1.113      0.022     -0.010      0.163
 O101 C121 #14   O111   6    1    6    0     113.900      2.532      0.022      0.045      0.320
 O111 C121 #14   O101   6    1    6    0     113.900      2.532      0.022      0.045      0.320
 O101 C121 #14   H211   6    1    5    0     108.566     -0.011      0.022      0.000      0.436
 H211 C121 #14   O101   5    1    6    0     108.566     -0.011      0.003      0.000      0.013
 O101 C121 #14   H221   6    1    5    0     108.565     -0.012      0.022      0.000      0.436
 H221 C121 #14   O101   5    1    6    0     108.565     -0.012      0.003      0.000      0.013
 O111 C121 #14   H211   6    1    5    0     108.569     -0.008      0.022      0.000      0.436
 H211 C121 #14   O111   5    1    6    0     108.569     -0.008      0.003      0.000      0.013
 O111 C121 #14   H221   6    1    5    0     108.569     -0.008      0.022      0.000      0.436
 H221 C121 #14   O111   5    1    6    0     108.569     -0.008      0.003      0.000      0.013
 H211 C121 #14   H221   5    1    5    0     108.557     -0.279      0.003      0.000      0.115
 H221 C121 #14   H211   5    1    5    0     108.557     -0.279      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0961


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O21  C11  C711 C81 #10       59 63 64  4         0.000       0.000      0.050
 O21  C11  C81  C711 #9       59 63  4 64         0.000       0.000      0.050
 C711 C11  C81  O21 #2        64 63  4 59         0.000       0.000      0.050
 O21  C31  C311 H31 #15       59 63 64  5         0.000       0.000      0.033
 O21  C31  H31  C311 #4       59 63  5 64         0.000       0.000      0.033
 C311 C31  H31  O21 #2        64 63  5 59         0.000       0.000      0.033
 C31  C311 C41  C711 #9       63 64 37 64         0.000       0.000     -0.011
 C31  C311 C711 C41 #5        63 64 64 37         0.000       0.000     -0.011
 C41  C311 C711 C31 #3        37 64 64 63         0.000       0.000     -0.011
 C311 C41  C51  H41 #16       64 37 37  5         0.000       0.000      0.012
 C311 C41  H41  C51 #6        64 37  5 37         0.000       0.000      0.012
 C51  C41  H41  C311 #4       37 37  5 64         0.000       0.000      0.012
 C41  C51  C61  O101 #12      37 37 37  6         0.000       0.000      0.048
 C41  C51  O101 C61 #7        37 37  6 37         0.000       0.000      0.048
 C61  C51  O101 C41 #5        37 37  6 37         0.000       0.000      0.048
 C51  C61  C71  O111 #13      37 37 37  6         0.000       0.000      0.048
 C51  C61  O111 C71 #8        37 37  6 37         0.000       0.000      0.048
 C71  C61  O111 C51 #6        37 37  6 37         0.000       0.000      0.048
 C61  C71  C711 H71 #17       37 37 64  5         0.000       0.000      0.012
 C61  C71  H71  C711 #9       37 37  5 64         0.000       0.000      0.012
 C711 C71  H71  C61 #7        64 37  5 37         0.000       0.000      0.012
 C11  C711 C311 C71 #8        63 64 64 37         0.000       0.000     -0.011
 C11  C711 C71  C311 #4       63 64 37 64         0.000       0.000     -0.011
 C311 C711 C71  C11 #1        64 64 37 63         0.000       0.000     -0.011

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C11  O21 #2     C31 #3     C311     63  59  63  64     0       0.001     0.000   0.000   7.000   0.000
 C11  O21 #2     C31 #3     H31      63  59  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C11  C711 #9    C311 #4    C31      63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C11  C711 #9    C311 #4    C41      63  64  64  37     0     180.000     0.000   0.000   7.000   0.000
 C11  C711 #9    C71 #8     C61      63  64  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C11  C711 #9    C71 #8     H71      63  64  37   5     0       0.000     0.000   0.000   7.000   0.000
 O21  C11 #1     C711 #9    C311     59  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 O21  C11 #1     C711 #9    C71      59  63  64  37     0    -179.999     0.000   0.000   7.000   0.000
 O21  C31 #3     C311 #4    C41      59  63  64  37     0    -180.000     0.000   0.000   7.000   0.000
 O21  C31 #3     C311 #4    C711     59  63  64  64     0      -0.001     0.000   0.000   7.000   0.000
 C31  O21 #2     C11 #1     C711     63  59  63  64     0      -0.001     0.000   0.000   7.000   0.000
 C31  O21 #2     C11 #1     C81      63  59  63   4     0     180.000     0.000   0.000   7.000   0.000
 C31  C311 #4    C41 #5     C51      63  64  37  37     0     180.000     0.000   0.000   7.000   0.000
 C31  C311 #4    C41 #5     H41      63  64  37   5     0       0.000     0.000   0.000   7.000   0.000
 C31  C311 #4    C711 #9    C71      63  64  64  37     0     180.000     0.000   0.000   7.000   0.000
 C311 C41 #5     C51 #6     C61      64  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C311 C41 #5     C51 #6     O101     64  37  37   6     0     180.000     0.000   0.000   7.000   0.000
 C311 C711 #9    C11 #1     C81      64  64  63   4     0     180.000     0.000   0.000   7.000   0.000
 C311 C711 #9    C71 #8     C61      64  64  37  37     0       0.001     0.000   0.000   7.000   0.000
 C311 C711 #9    C71 #8     H71      64  64  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C41  C311 #4    C31 #3     H31      37  64  63   5     0       0.000     0.000   0.000   7.000   0.000
 C41  C311 #4    C711 #9    C71      37  64  64  37     0      -0.001     0.000   0.000   7.000   0.000
 C41  C51 #6     C61 #7     C71      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C41  C51 #6     C61 #7     O111     37  37  37   6     0     180.000     0.000   0.000   7.000   0.000
 C41  C51 #6     O101 #12   C121     37  37   6   1     0     180.000     0.000   0.000   4.382   0.000
 C51  C41 #5     C311 #4    C711     37  37  64  64     0       0.001     0.000   0.000   7.000   0.000
 C51  C61 #7     C71 #8     C711     37  37  37  64     0      -0.001     0.000   0.000   7.000   0.000
 C51  C61 #7     C71 #8     H71      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C51  C61 #7     O111 #13   C121     37  37   6   1     5       0.000     0.000   0.000   3.600   0.000
 C51  O101 #12   C121 #14   O111     37   6   1   6     5       0.000     0.400   0.000  -0.200   0.400
 C51  O101 #12   C121 #14   H211     37   6   1   5     0    -121.082     0.106   0.000   0.000   0.106
 C51  O101 #12   C121 #14   H221     37   6   1   5     0     121.082     0.106   0.000   0.000   0.106
 C61  C51 #6     C41 #5     H41      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C61  C51 #6     O101 #12   C121     37  37   6   1     5       0.000     0.000   0.000   3.600   0.000
 C61  O111 #13   C121 #14   O101     37   6   1   6     5       0.000     0.400   0.000  -0.200   0.400
 C61  O111 #13   C121 #14   H211     37   6   1   5     0     121.080     0.106   0.000   0.000   0.106
 C61  O111 #13   C121 #14   H221     37   6   1   5     0    -121.080     0.106   0.000   0.000   0.106
 C71  C61 #7     C51 #6     O101     37  37  37   6     0    -179.999     0.000   0.000   7.000   0.000
 C71  C61 #7     O111 #13   C121     37  37   6   1     0     180.000     0.000   0.000   4.382   0.000
 C71  C711 #9    C11 #1     C81      37  64  63   4     0       0.000     0.000   0.000   7.000   0.000
 C711 C311 #4    C31 #3     H31      64  64  63   5     0     180.000     0.000   0.000   7.000   0.000
 C711 C311 #4    C41 #5     H41      64  64  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C711 C71 #8     C61 #7     O111     64  37  37   6     0     180.000     0.000   0.000   7.000   0.000
 O101 C51 #6     C41 #5     H41       6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 O101 C51 #6     C61 #7     O111      6  37  37   6     0       0.000     0.000   0.000   7.000   0.000
 O111 C61 #7     C71 #8     H71       6  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.2237


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.770    15.274    31.621   -16.347     9.496     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C41 #5     C11 #1      3.593    0.081    0.452   -0.370   -1.641  4.193  0.068 
 C41 #5     O21 #2      3.586   -0.033    0.183   -0.216    2.877  3.916  0.061 
 C51 #6     C11 #1      4.010   -0.062    0.119   -0.182    1.080  4.193  0.068 
 C51 #6     O21 #2      4.436   -0.042    0.012   -0.054   -1.710  3.916  0.061 
 C51 #6     C31 #3      3.590    0.084    0.457   -0.373   -0.056  4.193  0.068 
 C61 #7     C11 #1      3.601    0.075    0.440   -0.365    0.900  4.193  0.068 
 C61 #7     O21 #2      4.442   -0.041    0.012   -0.053   -1.708  3.916  0.061 
 C61 #7     C31 #3      4.008   -0.062    0.120   -0.182   -0.068  4.193  0.068 
 C61 #7     C311 #4     2.670    6.040    8.509   -2.469    0.000  4.193  0.068 
 C71 #8     O21 #2      3.603   -0.036    0.173   -0.210    2.864  3.916  0.061 
 C71 #8     C31 #3      3.602    0.074    0.439   -0.365    0.102  4.193  0.068 
 C71 #8     C41 #5      3.068    1.441    2.464   -1.022    1.797  4.193  0.068 
 C711 #9    C51 #6      2.675    5.948    8.391   -2.442    0.000  4.193  0.068 
 C81 #10    C31 #3      3.542    0.111    0.506   -0.394   -0.372  4.174  0.068 
 C81 #10    C311 #4     3.652    0.030    0.353   -0.323    0.000  4.174  0.068 
 C81 #10    C61 #7      4.534   -0.056    0.023   -0.079    3.210  4.174  0.068 
 C81 #10    C71 #8      3.199    0.785    1.545   -0.760   -6.176  4.174  0.068 
 N91 #11    O21 #2      3.442   -0.047    0.183   -0.231   11.125  3.717  0.070 
 N91 #11    C31 #3      4.673   -0.043    0.011   -0.053    0.392  4.055  0.068 
 N91 #11    C71 #8      4.053   -0.068    0.068   -0.136    6.763  4.055  0.068 
 N91 #11    C711 #9     3.647   -0.016    0.255   -0.271    0.000  4.055  0.068 
 O101 #12   C311 #4     3.567   -0.024    0.214   -0.238    0.000  3.936  0.063 
 O101 #12   C71 #8      3.649   -0.043    0.162   -0.205    3.661  3.936  0.063 
 O101 #12   C711 #9     4.028   -0.061    0.047   -0.108    0.000  3.936  0.063 
 O111 #13   C311 #4     4.023   -0.061    0.047   -0.109    0.000  3.936  0.063 
 O111 #13   C41 #5      3.648   -0.043    0.163   -0.206    3.662  3.936  0.063 
 O111 #13   C711 #9     3.571   -0.025    0.211   -0.236    0.000  3.936  0.063 
 C121 #14   C311 #4     4.378   -0.057    0.026   -0.083    0.000  4.075  0.067 
 C121 #14   C41 #5      3.542    0.043    0.374   -0.331   -5.823  4.075  0.067 
 C121 #14   C71 #8      3.543    0.043    0.374   -0.331   -5.823  4.075  0.067 
 C121 #14   C711 #9     4.382   -0.057    0.026   -0.083    0.000  4.075  0.067 
 H31 #15    C11 #1      3.209    0.044    0.190   -0.146    1.834  3.793  0.025 
 H31 #15    C41 #5      2.991    0.186    0.415   -0.230   -1.843  3.793  0.025 
 H31 #15    C711 #9     3.330    0.008    0.123   -0.115    0.000  3.793  0.025 
 H41 #16    C31 #3      2.880    0.325    0.617   -0.293   -0.128  3.793  0.025 
 H41 #16    C61 #7      3.499   -0.016    0.068   -0.083    0.868  3.793  0.025 
 H41 #16    C711 #9     3.527   -0.018    0.061   -0.079    0.000  3.793  0.025 
 H41 #16    O101 #12    2.762    0.100    0.335   -0.235   -4.815  3.325  0.035 
 H41 #16    H31 #15     3.018   -0.021    0.018   -0.039    2.435  2.970  0.022 
 H71 #17    C11 #1      2.910    0.280    0.554   -0.274    2.019  3.793  0.025 
 H71 #17    C311 #4     3.527   -0.018    0.061   -0.079    0.000  3.793  0.025 
 H71 #17    C51 #6      3.499   -0.016    0.068   -0.083    0.868  3.793  0.025 
 H71 #17    C81 #10     3.135    0.066    0.231   -0.164    8.399  3.763  0.025 
 H71 #17    N91 #11     3.715   -0.028    0.017   -0.045   -7.369  3.563  0.030 
 H71 #17    O111 #13    2.758    0.103    0.341   -0.238   -4.822  3.325  0.035 
 H211 #18   C51 #6      2.931    0.253    0.514   -0.261    0.000  3.793  0.025 
 H211 #18   C61 #7      2.931    0.253    0.514   -0.261    0.000  3.793  0.025 
 H221 #19   C51 #6      2.931    0.253    0.514   -0.261    0.000  3.793  0.025 
 H221 #19   C61 #7      2.931    0.253    0.514   -0.261    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FADMIG

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    N2 #2        10    C3 #3         3    C31 #4       37
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8        37
 C71 #9       37    O9 #10        7    H1 #11       28    H2 #12       28
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=C   N2 #2       NC=O   C3 #3       C=ON   C31 #4      CB  
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C71 #9      CB     O9 #10      O=CN   H1 #11      HNCC   H2 #12      HNCO
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.520    N2 #2     -0.410    C3 #3      0.544    C31 #4     0.086
 C4 #5     -0.150    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C71 #9     0.100    O9 #10    -0.570    H1 #11     0.400    H2 #12     0.370
 H4 #13     0.150    H5 #14     0.150    H6 #15     0.150    H7 #16     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C3 #3      0.000    C31 #4     0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C71 #9     0.000    O9 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     58.93381
 
 Bond Stretching          1.99526
 Angle Bending           12.15193
 Out-of-Plane Bending    -2.44609
 Stretch-Bend            -0.62743
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          11.24681
     Total Torsion       11.24681
 Nonbonded
     vdW Repulsion       24.50357
     vdW Attraction     -11.85263
     Net vdW             12.65094
 Electrostatic           23.96239
 
     RMS gradient =  2.88E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         40   10     0      1.431    1.382    0.049     0.592     3.841
 N1 #1      C71 #9        40   37     0      1.414    1.398    0.016     0.115     6.168
 N1 #1      H1 #11        40   28     0      1.023    1.018    0.005     0.011     6.576
 N2 #2      C3 #3         10    3     0      1.387    1.369    0.018     0.135     5.829
 N2 #2      H2 #12        10   28     0      1.015    1.015    0.000     0.000     6.663
 C3 #3      C31 #4         3   37     1      1.457    1.457    0.000     0.000     4.488
 C3 #3      O9 #10         3    7     0      1.215    1.222   -0.007     0.042    12.950
 C31 #4     C4 #5         37   37     0      1.381    1.374    0.007     0.017     5.573
 C31 #4     C71 #9        37   37     0      1.392    1.374    0.018     0.119     5.573
 C4 #5      C5 #6         37   37     0      1.395    1.374    0.021     0.175     5.573
 C4 #5      H4 #13        37    5     0      1.084    1.084    0.000     0.000     5.306
 C5 #6      C6 #7         37   37     0      1.409    1.374    0.035     0.460     5.573
 C5 #6      H5 #14        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #7      C7 #8         37   37     0      1.402    1.374    0.028     0.296     5.573
 C6 #7      H6 #15        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #8      C71 #9        37   37     0      1.381    1.374    0.007     0.020     5.573
 C7 #8      H7 #16        37    5     0      1.085    1.084    0.001     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     1.9953


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C71   10   40   37    0     102.555    108.686     -6.131      1.131      1.316
 N2   N1 #1      H1    10   40   28    0     112.179    109.725      2.454      0.104      0.799
 C71  N1 #1      H1    37   40   28    0     109.656    110.288     -0.632      0.006      0.662
 N1   N2 #2      C3    40   10    3    0     111.876    113.680     -1.804      0.088      1.216
 N1   N2 #2      H2    40   10   28    0     118.679    113.000      5.679      0.512      0.754
 C3   N2 #2      H2     3   10   28    0     118.749    120.277     -1.528      0.030      0.575
 N2   C3 #3      C31   10    3   37    1     106.168    112.495     -6.327      1.009      1.101
 N2   C3 #3      O9    10    3    7    0     127.829    127.152      0.677      0.009      0.907
 C31  C3 #3      O9    37    3    7    1     125.980    119.968      6.012      0.557      0.734
 C3   C31 #4     C4     3   37   37    1     130.921    114.475     16.446      4.188      0.798
 C3   C31 #4     C71    3   37   37    1     105.570    114.475     -8.905      1.473      0.798
 C4   C31 #4     C71   37   37   37    0     123.509    119.977      3.532      0.178      0.669
 C31  C4 #5      C5    37   37   37    0     116.852    119.977     -3.125      0.146      0.669
 C31  C4 #5      H4    37   37    5    0     121.129    120.571      0.558      0.004      0.563
 C5   C4 #5      H4    37   37    5    0     122.018    120.571      1.447      0.026      0.563
 C4   C5 #6      C6    37   37   37    0     120.563    119.977      0.586      0.005      0.669
 C4   C5 #6      H5    37   37    5    0     119.796    120.571     -0.775      0.007      0.563
 C6   C5 #6      H5    37   37    5    0     119.640    120.571     -0.931      0.011      0.563
 C5   C6 #7      C7    37   37   37    0     121.063    119.977      1.086      0.017      0.669
 C5   C6 #7      H6    37   37    5    0     119.369    120.571     -1.202      0.018      0.563
 C7   C6 #7      H6    37   37    5    0     119.566    120.571     -1.005      0.013      0.563
 C6   C7 #8      C71   37   37   37    0     118.139    119.977     -1.838      0.050      0.669
 C6   C7 #8      H7    37   37    5    0     120.584    120.571      0.013      0.000      0.563
 C71  C7 #8      H7    37   37    5    0     121.272    120.571      0.701      0.006      0.563
 N1   C71 #9     C31   40   37   37    0     112.862    121.633     -8.771      1.870      1.045
 N1   C71 #9     C7    40   37   37    0     127.246    121.633      5.613      0.694      1.045
 C31  C71 #9     C7    37   37   37    0     119.871    119.977     -0.106      0.000      0.669

     TOTAL ANGLE STRAIN ENERGY =    12.1519


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C71   10   40   37    0     102.555     -6.131      0.049     -0.224      0.300
 C71  N1 #1      N2    37   40   10    0     102.555     -6.131      0.016     -0.076      0.300
 N2   N1 #1      H1    10   40   28    0     112.179      2.454      0.049      0.090      0.300
 H1   N1 #1      N2    28   40   10    0     112.179      2.454      0.005      0.003      0.100
 C71  N1 #1      H1    37   40   28    0     109.656     -0.632      0.016     -0.011      0.423
 H1   N1 #1      C71   28   40   37    0     109.656     -0.632      0.005     -0.001      0.186
 N1   N2 #2      C3    40   10    3    0     111.876     -1.804      0.049     -0.066      0.300
 C3   N2 #2      N1     3   10   40    0     111.876     -1.804      0.018     -0.025      0.300
 N1   N2 #2      H2    40   10   28    0     118.679      5.679      0.049      0.208      0.300
 H2   N2 #2      N1    28   10   40    0     118.679      5.679      0.000      0.000      0.100
 C3   N2 #2      H2     3   10   28    0     118.749     -1.528      0.018     -0.010      0.137
 H2   N2 #2      C3    28   10    3    0     118.749     -1.528      0.000      0.000      0.066
 N2   C3 #3      C31   10    3   37    2     106.168     -6.327      0.018     -0.087      0.300
 C31  C3 #3      N2    37    3   10    2     106.168     -6.327      0.000      0.000      0.300
 N2   C3 #3      O9    10    3    7    0     127.829      0.677      0.018      0.011      0.353
 O9   C3 #3      N2     7    3   10    0     127.829      0.677     -0.007     -0.009      0.771
 C31  C3 #3      O9    37    3    7    2     125.980      6.012      0.000      0.000      0.007
 O9   C3 #3      C31    7    3   37    2     125.980      6.012     -0.007     -0.071      0.707
 C3   C31 #4     C4     3   37   37    1     130.921     16.446      0.000      0.000      0.179
 C4   C31 #4     C3    37   37    3    1     130.921     16.446      0.007      0.059      0.217
 C3   C31 #4     C71    3   37   37    1     105.570     -8.905      0.000      0.000      0.179
 C71  C31 #4     C3    37   37    3    1     105.570     -8.905      0.018     -0.085      0.217
 C4   C31 #4     C71   37   37   37    0     123.509      3.532      0.007     -0.024     -0.411
 C71  C31 #4     C4    37   37   37    0     123.509      3.532      0.018     -0.064     -0.411
 C31  C4 #5      C5    37   37   37    0     116.852     -3.125      0.007      0.021     -0.411
 C5   C4 #5      C31   37   37   37    0     116.852     -3.125      0.021      0.069     -0.411
 C31  C4 #5      H4    37   37    5    0     121.129      0.558      0.007      0.002      0.250
 H4   C4 #5      C31    5   37   37    0     121.129      0.558      0.000      0.000      0.279
 C5   C4 #5      H4    37   37    5    0     122.018      1.447      0.021      0.019      0.250
 H4   C4 #5      C5     5   37   37    0     122.018      1.447      0.000      0.000      0.279
 C4   C5 #6      C6    37   37   37    0     120.563      0.586      0.021     -0.013     -0.411
 C6   C5 #6      C4    37   37   37    0     120.563      0.586      0.035     -0.021     -0.411
 C4   C5 #6      H5    37   37    5    0     119.796     -0.775      0.021     -0.010      0.250
 H5   C5 #6      C4     5   37   37    0     119.796     -0.775      0.004     -0.002      0.279
 C6   C5 #6      H5    37   37    5    0     119.640     -0.931      0.035     -0.021      0.250
 H5   C5 #6      C6     5   37   37    0     119.640     -0.931      0.004     -0.003      0.279
 C5   C6 #7      C7    37   37   37    0     121.063      1.086      0.035     -0.039     -0.411
 C7   C6 #7      C5    37   37   37    0     121.063      1.086      0.028     -0.031     -0.411
 C5   C6 #7      H6    37   37    5    0     119.369     -1.202      0.035     -0.026      0.250
 H6   C6 #7      C5     5   37   37    0     119.369     -1.202      0.004     -0.004      0.279
 C7   C6 #7      H6    37   37    5    0     119.566     -1.005      0.028     -0.018      0.250
 H6   C6 #7      C7     5   37   37    0     119.566     -1.005      0.004     -0.003      0.279
 C6   C7 #8      C71   37   37   37    0     118.139     -1.838      0.028      0.053     -0.411
 C71  C7 #8      C6    37   37   37    0     118.139     -1.838      0.007      0.013     -0.411
 C6   C7 #8      H7    37   37    5    0     120.584      0.013      0.028      0.000      0.250
 H7   C7 #8      C6     5   37   37    0     120.584      0.013      0.001      0.000      0.279
 C71  C7 #8      H7    37   37    5    0     121.272      0.701      0.007      0.003      0.250
 H7   C7 #8      C71    5   37   37    0     121.272      0.701      0.001      0.000      0.279
 N1   C71 #9     C31   40   37   37    0     112.862     -8.771      0.016     -0.325      0.901
 C31  C71 #9     N1    37   37   40    0     112.862     -8.771      0.018     -0.166      0.429
 N1   C71 #9     C7    40   37   37    0     127.246      5.613      0.016      0.208      0.901
 C7   C71 #9     N1    37   37   40    0     127.246      5.613      0.007      0.043      0.429
 C31  C71 #9     C7    37   37   37    0     119.871     -0.106      0.018      0.002     -0.411
 C7   C71 #9     C31   37   37   37    0     119.871     -0.106      0.007      0.001     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6274


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C71  H1 #11        10 40 37 28        55.166      -0.334     -0.005
 N2   N1   H1   C71 #9        10 40 28 37       -59.905      -0.393     -0.005
 C71  N1   H1   N2 #2         37 40 28 10        58.294      -0.372     -0.005
 N1   N2   C3   H2 #12        40 10  3 28        30.931      -0.419     -0.020
 N1   N2   H2   C3 #3         40 10 28  3       -32.936      -0.476     -0.020
 C3   N2   H2   N1 #1          3 10 28 40        32.961      -0.476     -0.020
 N2   C3   C31  O9 #10        10  3 37  7         1.342       0.005      0.116
 N2   C3   O9   C31 #4        10  3  7 37        -1.632       0.007      0.116
 C31  C3   O9   N2 #2         37  3  7 10         1.593       0.006      0.116
 C3   C31  C4   C71 #9         3 37 37 37        -0.082       0.000      0.027
 C3   C31  C71  C4 #5          3 37 37 37         0.065       0.000      0.027
 C4   C31  C71  C3 #3         37 37 37  3        -0.075       0.000      0.027
 C31  C4   C5   H4 #13        37 37 37  5         0.000       0.000      0.015
 C31  C4   H4   C5 #6         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C31 #4        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #14        37 37 37  5         0.230       0.000      0.015
 C4   C5   H5   C6 #7         37 37  5 37        -0.228       0.000      0.015
 C6   C5   H5   C4 #5         37 37  5 37         0.227       0.000      0.015
 C5   C6   C7   H6 #15        37 37 37  5         0.427       0.000      0.015
 C5   C6   H6   C7 #8         37 37  5 37        -0.420       0.000      0.015
 C7   C6   H6   C5 #6         37 37  5 37         0.421       0.000      0.015
 C6   C7   C71  H7 #16        37 37 37  5         0.672       0.000      0.015
 C6   C7   H7   C71 #9        37 37  5 37        -0.688       0.000      0.015
 C71  C7   H7   C6 #7         37 37  5 37         0.693       0.000      0.015
 N1   C71  C31  C7 #8         40 37 37 37        -1.334       0.002      0.046
 N1   C71  C7   C31 #4        40 37 37 37         1.544       0.002      0.046
 C31  C71  C7   N1 #1         37 37 37 40        -1.418       0.002      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.4461


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      C31      40  10   3  37     2       9.473     0.163   0.000   6.000   0.000
 N1   N2 #2      C3 #3      O9       40  10   3   7     0    -168.828     0.225   0.000   6.000   0.000
 N1   C71 #9     C31 #4     C3       40  37  37   3     0      -1.462     0.005   0.000   7.000   0.000
 N1   C71 #9     C31 #4     C4       40  37  37  37     0     178.461     0.005   0.000   7.000   0.000
 N1   C71 #9     C7 #8      C6       40  37  37  37     0    -178.518     0.005   0.000   7.000   0.000
 N1   C71 #9     C7 #8      H7       40  37  37   5     0       0.696     0.001   0.000   7.000   0.000
 N2   N1 #1      C71 #9     C31      10  40  37  37     0       6.812     0.056   0.000   4.000   0.000
 N2   N1 #1      C71 #9     C7       10  40  37  37     0    -174.864     0.032   0.000   4.000   0.000
 N2   C3 #3      C31 #4     C4       10   3  37  37     1     175.295     0.017   0.000   2.500   0.000
 N2   C3 #3      C31 #4     C71      10   3  37  37     1      -4.791     0.017   0.000   2.500   0.000
 C3   N2 #2      N1 #1      C71       3  10  40  37     0     -10.018     0.000   0.000   0.000   0.000
 C3   N2 #2      N1 #1      H1        3  10  40  28     0    -127.594     0.000   0.000   0.000   0.000
 C3   C31 #4     C4 #5      C5        3  37  37  37     0    -179.817     0.000   0.000   7.000   0.000
 C3   C31 #4     C4 #5      H4        3  37  37   5     0       0.147     0.000   0.000   7.000   0.000
 C3   C31 #4     C71 #9     C7        3  37  37  37     0    -179.923     0.000   0.000   7.000   0.000
 C31  C3 #3      N2 #2      H2       37   3  10  28     2     153.580     1.188   0.000   6.000   0.000
 C31  C4 #5      C5 #6      C6       37  37  37  37     0      -0.258     0.000   0.000   7.000   0.000
 C31  C4 #5      C5 #6      H5       37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C31  C71 #9     N1 #1      H1       37  37  40  28     0     126.168     5.128   0.715   2.628   3.355
 C31  C71 #9     C7 #8      C6       37  37  37  37     0      -0.299     0.000   0.000   7.000   0.000
 C31  C71 #9     C7 #8      H7       37  37  37   5     0     178.915     0.003   0.000   7.000   0.000
 C4   C31 #4     C3 #3      O9       37  37   3   7     1      -6.364     0.028   0.000   2.256   0.000
 C4   C31 #4     C71 #9     C7       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      C7       37  37  37  37     0      -0.035     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H6       37  37  37   5     0    -179.545     0.000   0.000   7.000   0.000
 C5   C4 #5      C31 #4     C71      37  37  37  37     0       0.281     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C71      37  37  37  37     0       0.317     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H7       37  37  37   5     0    -178.903     0.003   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H4       37  37  37   5     0     179.778     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H5       37  37  37   5     0     179.701     0.000   0.000   7.000   0.000
 C7   C71 #9     N1 #1      H1       37  37  40  28     0     -55.509     2.391   0.715   2.628   3.355
 C71  N1 #1      N2 #2      H2       37  40  10  28     0    -154.152     0.000   0.000   0.000   0.000
 C71  C31 #4     C3 #3      O9       37  37   3   7     1     173.551     0.028   0.000   2.256   0.000
 C71  C31 #4     C4 #5      H4       37  37  37   5     0    -179.755     0.000   0.000   7.000   0.000
 C71  C7 #8      C6 #7      H6       37  37  37   5     0     179.826     0.000   0.000   7.000   0.000
 O9   C3 #3      N2 #2      H2        7   3  10  28     0     -24.721     1.950   1.435   4.975  -0.454
 H1   N1 #1      N2 #2      H2       28  40  10  28     0      88.271     0.000   0.000   0.000   0.000
 H4   C4 #5      C5 #6      H5        5  37  37   5     0       0.043     0.000   0.000   7.000   0.000
 H5   C5 #6      C6 #7      H6        5  37  37   5     0       0.191     0.000   0.000   7.000   0.000
 H6   C6 #7      C7 #8      H7        5  37  37   5     0       0.606     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.2468


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.613    12.651    24.504   -11.853    23.962     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       3.651   -0.018    0.251   -0.269    5.249  4.055  0.068 
 C4 #5      N2 #2       3.631   -0.010    0.269   -0.279    4.161  4.055  0.068 
 C5 #6      N1 #1       4.183   -0.065    0.045   -0.111    6.119  4.055  0.068 
 C5 #6      N2 #2       4.578   -0.047    0.014   -0.061    4.413  4.055  0.068 
 C5 #6      C3 #3       3.781   -0.043    0.182   -0.225   -5.303  4.095  0.067 
 C6 #7      N1 #1       3.739   -0.042    0.188   -0.231    5.127  4.055  0.068 
 C6 #7      N2 #2       4.554   -0.048    0.015   -0.063    4.436  4.055  0.068 
 C6 #7      C3 #3       4.165   -0.066    0.054   -0.120   -6.426  4.095  0.067 
 C6 #7      C31 #4      2.736    4.854    6.975   -2.121   -1.156  4.193  0.068 
 C7 #8      N2 #2       3.574    0.015    0.324   -0.309    4.226  4.055  0.068 
 C7 #8      C3 #3       3.587    0.027    0.344   -0.317   -5.585  4.095  0.067 
 C7 #8      C4 #5       2.842    3.357    5.022   -1.665    1.938  4.193  0.068 
 C71 #9     C5 #6       2.780    4.162    6.076   -1.914   -1.320  4.193  0.068 
 O9 #10     N1 #1       3.506   -0.059    0.146   -0.205   20.761  3.717  0.070 
 O9 #10     C4 #5       3.078    0.484    1.064   -0.580    6.808  3.916  0.061 
 O9 #10     C5 #6       4.439   -0.042    0.012   -0.053    6.325  3.916  0.061 
 O9 #10     C71 #9      3.444    0.018    0.299   -0.281   -4.063  3.916  0.061 
 H1 #11     C3 #3       3.080   -0.025    0.078   -0.102   17.307  3.299  0.033 
 H1 #11     C31 #4      3.052   -0.006    0.122   -0.127    2.768  3.403  0.031 
 H1 #11     C7 #8       2.769    0.137    0.376   -0.239   -5.301  3.403  0.031 
 H2 #12     C31 #4      3.191   -0.025    0.070   -0.095    2.451  3.403  0.031 
 H2 #12     C71 #9      3.140   -0.020    0.086   -0.106    2.888  3.403  0.031 
 H2 #12     H1 #11      2.636   -0.021    0.019   -0.041   13.725  2.614  0.022 
 H4 #13     C3 #3       2.901    0.169    0.406   -0.237    6.885  3.633  0.027 
 H4 #13     C6 #7       3.430   -0.008    0.086   -0.095   -1.610  3.793  0.025 
 H4 #13     C7 #8       3.926   -0.023    0.016   -0.039   -1.879  3.793  0.025 
 H4 #13     C71 #9      3.421   -0.007    0.089   -0.096    1.076  3.793  0.025 
 H4 #13     O9 #10      2.955   -0.010    0.133   -0.143   -9.450  3.280  0.036 
 H5 #14     C31 #4      3.359    0.002    0.111   -0.108    0.945  3.793  0.025 
 H5 #14     C7 #8       3.426   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H5 #14     C71 #9      3.868   -0.024    0.019   -0.043    1.271  3.793  0.025 
 H5 #14     H4 #13      2.511    0.039    0.168   -0.129    2.188  2.970  0.022 
 H6 #15     C31 #4      3.824   -0.024    0.022   -0.047    1.108  3.793  0.025 
 H6 #15     C4 #5       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H6 #15     C71 #9      3.376    0.000    0.105   -0.105    1.091  3.793  0.025 
 H6 #15     H5 #14      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #16     N1 #1       2.807    0.228    0.507   -0.279   -6.799  3.563  0.030 
 H7 #16     C31 #4      3.392   -0.003    0.099   -0.102    0.936  3.793  0.025 
 H7 #16     C4 #5       3.926   -0.023    0.016   -0.039   -1.879  3.793  0.025 
 H7 #16     C5 #6       3.431   -0.008    0.086   -0.095   -1.610  3.793  0.025 
 H7 #16     H1 #11      2.808   -0.021    0.020   -0.041    6.972  2.792  0.021 
 H7 #16     H6 #15      2.491    0.049    0.184   -0.135    2.205  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FADVEL
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    S3 #3        18    O1 #4        32
 O2 #5        32    O3 #6         6    O4 #7        32    O5 #8        32
 O6 #9        32    O7 #10       32    N1 #11       43    C1 #12        1
 C2 #13        1    C3 #14        1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   S2 #2       SO3    S3 #3       SO2N   O1 #4       O2S 
 O2 #5       O2S    O3 #6       OSO2   O4 #7       O2S    O5 #8       O2S 
 O6 #9       O2S    O7 #10      O2S    N1 #11      NSO2   C1 #12      CR  
 C2 #13      CR     C3 #14      CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    S2 #2      1.379    S3 #3      1.333    O1 #4     -0.650
 O2 #5     -0.650    O3 #6     -0.101    O4 #7     -0.650    O5 #8     -0.650
 O6 #9     -0.650    O7 #10    -0.650    N1 #11    -0.359    C1 #12     0.105
 C2 #13     0.105    C3 #14     0.105    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    O1 #4      0.000
 O2 #5      0.000    O3 #6      0.000    O4 #7      0.000    O5 #8      0.000
 O6 #9      0.000    O7 #10     0.000    N1 #11     0.000    C1 #12     0.000
 C2 #13     0.000    C3 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -106.77293
 
 Bond Stretching          1.81967
 Angle Bending            5.71550
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.69414
 Bond Torsion
     Rotatable Bonds      5.78616
     Ring Bonds           0.00000
     Total Torsion        5.78616
 Nonbonded
     vdW Repulsion       29.14857
     vdW Attraction     -23.20017
     Net vdW              5.94840
 Electrostatic         -124.34852
 
     RMS gradient =  1.18E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #4         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      O2 #5         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      N1 #11        18   43     0      1.659    1.710   -0.051     0.673     3.301
 S1 #1      C1 #12        18    1     0      1.780    1.772    0.008     0.016     3.258
 S2 #2      O3 #6         18    6     0      1.646    1.630    0.016     0.098     5.326
 S2 #2      O4 #7         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S2 #2      O5 #8         18   32     0      1.451    1.450    0.001     0.000    10.748
 S2 #2      C3 #14        18    1     0      1.776    1.772    0.004     0.004     3.258
 S3 #3      O6 #9         18   32     0      1.453    1.450    0.003     0.005    10.748
 S3 #3      O7 #10        18   32     0      1.448    1.450   -0.002     0.004    10.748
 S3 #3      N1 #11        18   43     0      1.654    1.710   -0.056     0.839     3.301
 S3 #3      C2 #13        18    1     0      1.785    1.772    0.013     0.039     3.258
 O3 #6      N1 #11         6   43     0      1.447    1.426    0.021     0.117     3.937
 C1 #12     H1 #15         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C1 #12     H2 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #12     H3 #17         1    5     0      1.089    1.093   -0.004     0.005     4.766
 C2 #13     H4 #18         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C2 #13     H5 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #13     H6 #20         1    5     0      1.089    1.093   -0.004     0.005     4.766
 C3 #14     H7 #21         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C3 #14     H8 #22         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #14     H9 #23         1    5     0      1.092    1.093   -0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8197


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.532    120.924     -1.392      0.067      1.569
 O1   S1 #1      N1    32   18   43    0     108.969    108.548      0.421      0.006      1.569
 O1   S1 #1      C1    32   18    1    0     108.622    107.066      1.556      0.076      1.446
 O2   S1 #1      N1    32   18   43    0     108.317    108.548     -0.231      0.002      1.569
 O2   S1 #1      C1    32   18    1    0     107.237    107.066      0.171      0.001      1.446
 N1   S1 #1      C1    43   18    1    0     102.894     98.014      4.880      0.731      1.449
 O3   S2 #2      O4     6   18   32    0     108.557    108.063      0.494      0.010      1.837
 O3   S2 #2      O5     6   18   32    0     110.197    108.063      2.134      0.181      1.837
 O3   S2 #2      C3     6   18    1    0      97.600     95.671      1.929      0.140      1.744
 O4   S2 #2      O5    32   18   32    0     122.055    120.924      1.131      0.044      1.569
 O4   S2 #2      C3    32   18    1    0     107.430    107.066      0.364      0.004      1.446
 O5   S2 #2      C3    32   18    1    0     108.192    107.066      1.126      0.040      1.446
 O6   S3 #3      O7    32   18   32    0     119.727    120.924     -1.197      0.050      1.569
 O6   S3 #3      N1    32   18   43    0     107.069    108.548     -1.479      0.076      1.569
 O6   S3 #3      C2    32   18    1    0     106.695    107.066     -0.371      0.004      1.446
 O7   S3 #3      N1    32   18   43    0     108.807    108.548      0.259      0.002      1.569
 O7   S3 #3      C2    32   18    1    0     108.160    107.066      1.094      0.038      1.446
 N1   S3 #3      C2    43   18    1    0     105.519     98.014      7.505      1.695      1.449
 S2   O3 #6      N1    18    6   43    0     111.307    108.479      2.828      0.294      1.710
 S1   N1 #11     S3    18   43   18    0     124.195    120.463      3.732      0.340      1.144
 S1   N1 #11     O3    18   43    6    0     108.248    104.311      3.937      0.553      1.673
 S3   N1 #11     O3    18   43    6    0     107.907    104.311      3.596      0.462      1.673
 S1   C1 #12     H1    18    1    5    0     108.973    106.855      2.118      0.064      0.663
 S1   C1 #12     H2    18    1    5    0     107.632    106.855      0.777      0.009      0.663
 S1   C1 #12     H3    18    1    5    0     109.871    106.855      3.016      0.129      0.663
 H1   C1 #12     H2     5    1    5    0     109.535    108.836      0.699      0.006      0.516
 H1   C1 #12     H3     5    1    5    0     111.566    108.836      2.730      0.083      0.516
 H2   C1 #12     H3     5    1    5    0     109.178    108.836      0.342      0.001      0.516
 S3   C2 #13     H4    18    1    5    0     109.555    106.855      2.700      0.104      0.663
 S3   C2 #13     H5    18    1    5    0     107.316    106.855      0.461      0.003      0.663
 S3   C2 #13     H6    18    1    5    0     109.982    106.855      3.127      0.139      0.663
 H4   C2 #13     H5     5    1    5    0     109.198    108.836      0.362      0.001      0.516
 H4   C2 #13     H6     5    1    5    0     111.955    108.836      3.119      0.108      0.516
 H5   C2 #13     H6     5    1    5    0     108.716    108.836     -0.120      0.000      0.516
 S2   C3 #14     H7    18    1    5    0     109.455    106.855      2.600      0.096      0.663
 S2   C3 #14     H8    18    1    5    0     107.874    106.855      1.019      0.015      0.663
 S2   C3 #14     H9    18    1    5    0     108.984    106.855      2.129      0.065      0.663
 H7   C3 #14     H8     5    1    5    0     109.488    108.836      0.652      0.005      0.516
 H7   C3 #14     H9     5    1    5    0     111.171    108.836      2.335      0.061      0.516
 H8   C3 #14     H9     5    1    5    0     109.803    108.836      0.967      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.7155


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.532     -1.392     -0.002      0.003      0.404
 O2   S1 #1      O1    32   18   32    0     119.532     -1.392     -0.001      0.002      0.404
 O1   S1 #1      N1    32   18   43    0     108.969      0.421     -0.002     -0.001      0.384
 N1   S1 #1      O1    43   18   32    0     108.969      0.421     -0.051     -0.015      0.281
 O1   S1 #1      C1    32   18    1    0     108.622      1.556     -0.002     -0.003      0.390
 C1   S1 #1      O1     1   18   32    0     108.622      1.556      0.008     -0.003     -0.091
 O2   S1 #1      N1    32   18   43    0     108.317     -0.231     -0.001      0.000      0.384
 N1   S1 #1      O2    43   18   32    0     108.317     -0.231     -0.051      0.008      0.281
 O2   S1 #1      C1    32   18    1    0     107.237      0.171     -0.001      0.000      0.390
 C1   S1 #1      O2     1   18   32    0     107.237      0.171      0.008      0.000     -0.091
 N1   S1 #1      C1    43   18    1    0     102.894      4.880     -0.051     -0.376      0.607
 C1   S1 #1      N1     1   18   43    0     102.894      4.880      0.008     -0.001     -0.008
 O3   S2 #2      O4     6   18   32    0     108.557      0.494      0.016      0.002      0.123
 O4   S2 #2      O3    32   18    6    0     108.557      0.494     -0.002     -0.001      0.369
 O3   S2 #2      O5     6   18   32    0     110.197      2.134      0.016      0.011      0.123
 O5   S2 #2      O3    32   18    6    0     110.197      2.134      0.001      0.001      0.369
 O3   S2 #2      C3     6   18    1    0      97.600      1.929      0.016      0.017      0.213
 C3   S2 #2      O3     1   18    6    0      97.600      1.929      0.004      0.000      0.003
 O4   S2 #2      O5    32   18   32    0     122.055      1.131     -0.002     -0.002      0.404
 O5   S2 #2      O4    32   18   32    0     122.055      1.131      0.001      0.001      0.404
 O4   S2 #2      C3    32   18    1    0     107.430      0.364     -0.002     -0.001      0.390
 C3   S2 #2      O4     1   18   32    0     107.430      0.364      0.004      0.000     -0.091
 O5   S2 #2      C3    32   18    1    0     108.192      1.126      0.001      0.001      0.390
 C3   S2 #2      O5     1   18   32    0     108.192      1.126      0.004     -0.001     -0.091
 O6   S3 #3      O7    32   18   32    0     119.727     -1.197      0.003     -0.003      0.404
 O7   S3 #3      O6    32   18   32    0     119.727     -1.197     -0.002      0.003      0.404
 O6   S3 #3      N1    32   18   43    0     107.069     -1.479      0.003     -0.004      0.384
 N1   S3 #3      O6    43   18   32    0     107.069     -1.479     -0.056      0.059      0.281
 O6   S3 #3      C2    32   18    1    0     106.695     -0.371      0.003     -0.001      0.390
 C2   S3 #3      O6     1   18   32    0     106.695     -0.371      0.013      0.001     -0.091
 O7   S3 #3      N1    32   18   43    0     108.807      0.259     -0.002     -0.001      0.384
 N1   S3 #3      O7    43   18   32    0     108.807      0.259     -0.056     -0.010      0.281
 O7   S3 #3      C2    32   18    1    0     108.160      1.094     -0.002     -0.002      0.390
 C2   S3 #3      O7     1   18   32    0     108.160      1.094      0.013     -0.003     -0.091
 N1   S3 #3      C2    43   18    1    0     105.519      7.505     -0.056     -0.643      0.607
 C2   S3 #3      N1     1   18   43    0     105.519      7.505      0.013     -0.002     -0.008
 S2   O3 #6      N1    18    6   43    0     111.307      2.828      0.016      0.058      0.500
 N1   O3 #6      S2    43    6   18    0     111.307      2.828      0.021      0.044      0.300
 S1   N1 #11     S3    18   43   18    0     124.195      3.732     -0.051     -0.237      0.500
 S3   N1 #11     S1    18   43   18    0     124.195      3.732     -0.056     -0.263      0.500
 S1   N1 #11     O3    18   43    6    0     108.248      3.937     -0.051     -0.250      0.500
 O3   N1 #11     S1     6   43   18    0     108.248      3.937      0.021      0.062      0.300
 S3   N1 #11     O3    18   43    6    0     107.907      3.596     -0.056     -0.254      0.500
 O3   N1 #11     S3     6   43   18    0     107.907      3.596      0.021      0.056      0.300
 S1   C1 #12     H1    18    1    5    0     108.973      2.118      0.008      0.010      0.218
 H1   C1 #12     S1     5    1   18    0     108.973      2.118     -0.002     -0.001      0.121
 S1   C1 #12     H2    18    1    5    0     107.632      0.777      0.008      0.004      0.218
 H2   C1 #12     S1     5    1   18    0     107.632      0.777      0.000      0.000      0.121
 S1   C1 #12     H3    18    1    5    0     109.871      3.016      0.008      0.014      0.218
 H3   C1 #12     S1     5    1   18    0     109.871      3.016     -0.004     -0.003      0.121
 H1   C1 #12     H2     5    1    5    0     109.535      0.699     -0.002      0.000      0.115
 H2   C1 #12     H1     5    1    5    0     109.535      0.699      0.000      0.000      0.115
 H1   C1 #12     H3     5    1    5    0     111.566      2.730     -0.002     -0.001      0.115
 H3   C1 #12     H1     5    1    5    0     111.566      2.730     -0.004     -0.003      0.115
 H2   C1 #12     H3     5    1    5    0     109.178      0.342      0.000      0.000      0.115
 H3   C1 #12     H2     5    1    5    0     109.178      0.342     -0.004      0.000      0.115
 S3   C2 #13     H4    18    1    5    0     109.555      2.700      0.013      0.019      0.218
 H4   C2 #13     S3     5    1   18    0     109.555      2.700     -0.002     -0.002      0.121
 S3   C2 #13     H5    18    1    5    0     107.316      0.461      0.013      0.003      0.218
 H5   C2 #13     S3     5    1   18    0     107.316      0.461      0.000      0.000      0.121
 S3   C2 #13     H6    18    1    5    0     109.982      3.127      0.013      0.022      0.218
 H6   C2 #13     S3     5    1   18    0     109.982      3.127     -0.004     -0.004      0.121
 H4   C2 #13     H5     5    1    5    0     109.198      0.362     -0.002      0.000      0.115
 H5   C2 #13     H4     5    1    5    0     109.198      0.362      0.000      0.000      0.115
 H4   C2 #13     H6     5    1    5    0     111.955      3.119     -0.002     -0.002      0.115
 H6   C2 #13     H4     5    1    5    0     111.955      3.119     -0.004     -0.003      0.115
 H5   C2 #13     H6     5    1    5    0     108.716     -0.120      0.000      0.000      0.115
 H6   C2 #13     H5     5    1    5    0     108.716     -0.120     -0.004      0.000      0.115
 S2   C3 #14     H7    18    1    5    0     109.455      2.600      0.004      0.006      0.218
 H7   C3 #14     S2     5    1   18    0     109.455      2.600     -0.003     -0.003      0.121
 S2   C3 #14     H8    18    1    5    0     107.874      1.019      0.004      0.002      0.218
 H8   C3 #14     S2     5    1   18    0     107.874      1.019     -0.001      0.000      0.121
 S2   C3 #14     H9    18    1    5    0     108.984      2.129      0.004      0.005      0.218
 H9   C3 #14     S2     5    1   18    0     108.984      2.129     -0.001     -0.001      0.121
 H7   C3 #14     H8     5    1    5    0     109.488      0.652     -0.003     -0.001      0.115
 H8   C3 #14     H7     5    1    5    0     109.488      0.652     -0.001      0.000      0.115
 H7   C3 #14     H9     5    1    5    0     111.171      2.335     -0.003     -0.002      0.115
 H9   C3 #14     H7     5    1    5    0     111.171      2.335     -0.001     -0.001      0.115
 H8   C3 #14     H9     5    1    5    0     109.803      0.967     -0.001      0.000      0.115
 H9   C3 #14     H8     5    1    5    0     109.803      0.967     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.6941


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   S3   O3 #6         18 43 18  6       -48.465       0.000      0.000
 S1   N1   O3   S3 #3         18 43  6 18        40.688       0.000      0.000
 S3   N1   O3   S1 #1         18 43  6 18       -40.592       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #11     S3 #3      O6       18  43  18  32     0     173.609     0.010   0.000   0.000   0.350
 S1   N1 #11     S3 #3      O7       18  43  18  32     0     -55.657     0.005   0.000   0.000   0.350
 S1   N1 #11     S3 #3      C2       18  43  18   1     0      60.209     0.000   0.000   0.000   0.350
 S1   N1 #11     O3 #6      S2       18  43   6  18     0     100.282     0.207   0.000   0.000   0.274
 S2   O3 #6      N1 #11     S3       18   6  43  18     0    -122.963     0.272   0.000   0.000   0.274
 S3   N1 #11     S1 #1      O1       18  43  18  32     0     -43.126     0.064   0.000   0.000   0.350
 S3   N1 #11     S1 #1      O2       18  43  18  32     0    -174.642     0.007   0.000   0.000   0.350
 S3   N1 #11     S1 #1      C1       18  43  18   1     0      72.029     0.034   0.000   0.000   0.350
 O1   S1 #1      N1 #11     O3       32  18  43   6     0      84.858     0.128   0.000   0.000   0.350
 O1   S1 #1      C1 #12     H1       32  18   1   5     0     167.077     0.072   0.000   0.585   0.388
 O1   S1 #1      C1 #12     H2       32  18   1   5     0     -74.218     0.593   0.000   0.585   0.388
 O1   S1 #1      C1 #12     H3       32  18   1   5     0      44.559     0.348   0.000   0.585   0.388
 O2   S1 #1      N1 #11     O3       32  18  43   6     0     -46.658     0.041   0.000   0.000   0.350
 O2   S1 #1      C1 #12     H1       32  18   1   5     0     -62.446     0.461   0.000   0.585   0.388
 O2   S1 #1      C1 #12     H2       32  18   1   5     0      56.260     0.408   0.000   0.585   0.388
 O2   S1 #1      C1 #12     H3       32  18   1   5     0     175.037     0.011   0.000   0.585   0.388
 O3   S2 #2      C3 #14     H7        6  18   1   5     0     -68.133     0.004   0.000   0.000   0.099
 O3   S2 #2      C3 #14     H8        6  18   1   5     0     172.810     0.003   0.000   0.000   0.099
 O3   S2 #2      C3 #14     H9        6  18   1   5     0      53.641     0.003   0.000   0.000   0.099
 O3   N1 #11     S1 #1      C1        6  43  18   1     0    -159.987     0.088   0.000   0.000   0.350
 O3   N1 #11     S3 #3      O6        6  43  18  32     0      45.483     0.048   0.000   0.000   0.350
 O3   N1 #11     S3 #3      O7        6  43  18  32     0     176.217     0.003   0.000   0.000   0.350
 O3   N1 #11     S3 #3      C2        6  43  18   1     0     -67.917     0.015   0.000   0.000   0.350
 O4   S2 #2      O3 #6      N1       32  18   6  43     0    -132.434     0.090   0.000   0.000   0.100
 O4   S2 #2      C3 #14     H7       32  18   1   5     0     179.631     0.000   0.000   0.585   0.388
 O4   S2 #2      C3 #14     H8       32  18   1   5     0      60.574     0.444   0.000   0.585   0.388
 O4   S2 #2      C3 #14     H9       32  18   1   5     0     -58.594     0.427   0.000   0.585   0.388
 O5   S2 #2      O3 #6      N1       32  18   6  43     0       3.622     0.099   0.000   0.000   0.100
 O5   S2 #2      C3 #14     H7       32  18   1   5     0      46.102     0.353   0.000   0.585   0.388
 O5   S2 #2      C3 #14     H8       32  18   1   5     0     -72.955     0.578   0.000   0.585   0.388
 O5   S2 #2      C3 #14     H9       32  18   1   5     0     167.877     0.064   0.000   0.585   0.388
 O6   S3 #3      C2 #13     H4       32  18   1   5     0     -66.094     0.499   0.000   0.585   0.388
 O6   S3 #3      C2 #13     H5       32  18   1   5     0      52.347     0.382   0.000   0.585   0.388
 O6   S3 #3      C2 #13     H6       32  18   1   5     0     170.447     0.040   0.000   0.585   0.388
 O7   S3 #3      C2 #13     H4       32  18   1   5     0     163.874     0.110   0.000   0.585   0.388
 O7   S3 #3      C2 #13     H5       32  18   1   5     0     -77.684     0.636   0.000   0.585   0.388
 O7   S3 #3      C2 #13     H6       32  18   1   5     0      40.415     0.339   0.000   0.585   0.388
 N1   S1 #1      C1 #12     H1       43  18   1   5     0      51.671    -0.248   0.000  -0.412   0.121
 N1   S1 #1      C1 #12     H2       43  18   1   5     0     170.376    -0.004   0.000  -0.412   0.121
 N1   S1 #1      C1 #12     H3       43  18   1   5     0     -70.847    -0.358   0.000  -0.412   0.121
 N1   S3 #3      C2 #13     H4       43  18   1   5     0      47.566    -0.212   0.000  -0.412   0.121
 N1   S3 #3      C2 #13     H5       43  18   1   5     0     166.008    -0.009   0.000  -0.412   0.121
 N1   S3 #3      C2 #13     H6       43  18   1   5     0     -75.893    -0.368   0.000  -0.412   0.121
 N1   O3 #6      S2 #2      C3       43   6  18   1     0     116.247     0.099   0.000   0.000   0.100

   TOTAL TORSION STRAIN ENERGY =     5.7862


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -112.614     5.948    29.149   -23.200  -124.349     5.786

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.504    0.102    1.366   -1.264  128.760  3.997  0.268 
 S3 #3      S2 #2       3.738   -0.207    0.622   -0.829  120.783  3.997  0.268 
 O1 #4      S2 #2       4.521   -0.076    0.015   -0.091  -65.087  3.830  0.136 
 O1 #4      S3 #3       3.221    0.286    1.123   -0.837  -65.967  3.830  0.136 
 O2 #5      S2 #2       3.191    0.360    1.249   -0.889  -91.808  3.830  0.136 
 O2 #5      S3 #3       4.096   -0.118    0.057   -0.175  -52.040  3.830  0.136 
 O3 #6      O1 #4       3.178    0.009    0.346   -0.337    5.050  3.590  0.076 
 O3 #6      O2 #5       2.789    0.723    1.505   -0.782    5.742  3.590  0.076 
 O4 #7      S1 #1       4.105   -0.117    0.055   -0.172  -69.234  3.830  0.136 
 O4 #7      O2 #5       3.352   -0.051    0.201   -0.252   41.246  3.620  0.076 
 O5 #8      S1 #1       3.546   -0.091    0.357   -0.448  -80.001  3.830  0.136 
 O5 #8      S3 #3       3.861   -0.135    0.122   -0.257  -73.555  3.830  0.136 
 O5 #8      O2 #5       3.260   -0.020    0.282   -0.302   42.387  3.620  0.076 
 O6 #9      S1 #1       4.084   -0.119    0.059   -0.178  -52.194  3.830  0.136 
 O6 #9      S2 #2       3.588   -0.106    0.309   -0.416  -81.794  3.830  0.136 
 O6 #9      O3 #6       2.742    0.926    1.798   -0.872    5.839  3.590  0.076 
 O6 #9      O5 #8       3.805   -0.070    0.040   -0.110   36.399  3.620  0.076 
 O7 #10     S1 #1       3.311    0.116    0.816   -0.700  -64.199  3.830  0.136 
 O7 #10     O1 #4       3.589   -0.076    0.085   -0.161   38.550  3.620  0.076 
 O7 #10     O3 #6       3.758   -0.071    0.042   -0.113    4.281  3.590  0.076 
 N1 #11     O4 #7       3.624   -0.068    0.118   -0.186   15.820  3.767  0.072 
 N1 #11     O5 #8       2.674    2.184    3.504   -1.320   21.334  3.767  0.072 
 C1 #12     S2 #2       4.663   -0.077    0.016   -0.093   10.218  3.968  0.135 
 C1 #12     S3 #3       3.512    0.016    0.612   -0.596    9.803  3.968  0.135 
 C1 #12     O3 #6       3.960   -0.062    0.036   -0.099   -0.658  3.771  0.068 
 C1 #12     O5 #8       4.152   -0.055    0.021   -0.077   -5.404  3.795  0.069 
 C1 #12     O7 #10      3.132    0.226    0.707   -0.481   -7.136  3.795  0.069 
 C2 #13     S1 #1       3.447    0.090    0.763   -0.673    9.985  3.968  0.135 
 C2 #13     S2 #2       4.692   -0.074    0.015   -0.089   10.155  3.968  0.135 
 C2 #13     O1 #4       2.954    0.637    1.337   -0.700   -7.558  3.795  0.069 
 C2 #13     O3 #6       3.116    0.216    0.685   -0.469   -0.833  3.771  0.068 
 C2 #13     C1 #12      4.392   -0.050    0.016   -0.066    0.827  3.938  0.068 
 C3 #14     S3 #3       4.098   -0.129    0.089   -0.218   11.224  3.968  0.135 
 C3 #14     O6 #9       3.300    0.044    0.387   -0.343   -6.779  3.795  0.069 
 C3 #14     N1 #11      3.579   -0.036    0.214   -0.250   -2.592  3.914  0.070 
 H1 #15     S3 #3       3.696   -0.054    0.045   -0.099    0.000  3.643  0.054 
 H1 #15     O1 #4       3.529   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H1 #15     O2 #5       2.870    0.050    0.245   -0.195    0.000  3.368  0.034 
 H1 #15     O5 #8       3.572   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H1 #15     O7 #10      3.309   -0.034    0.043   -0.077    0.000  3.368  0.034 
 H1 #15     N1 #11      2.809    0.226    0.504   -0.278    0.000  3.563  0.030 
 H2 #16     O1 #4       2.969    0.008    0.164   -0.157    0.000  3.368  0.034 
 H2 #16     O2 #5       2.802    0.094    0.322   -0.228    0.000  3.368  0.034 
 H2 #16     N1 #11      3.631   -0.029    0.023   -0.053    0.000  3.563  0.030 
 H3 #17     S3 #3       3.269   -0.011    0.209   -0.220    0.000  3.643  0.054 
 H3 #17     O1 #4       2.785    0.108    0.345   -0.237    0.000  3.368  0.034 
 H3 #17     O2 #5       3.528   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H3 #17     O7 #10      2.520    0.554    1.005   -0.451    0.000  3.368  0.034 
 H3 #17     N1 #11      2.989    0.067    0.253   -0.186    0.000  3.563  0.030 
 H4 #18     S1 #1       3.536   -0.053    0.079   -0.132    0.000  3.643  0.054 
 H4 #18     O1 #4       3.025   -0.007    0.131   -0.139    0.000  3.368  0.034 
 H4 #18     O3 #6       2.705    0.155    0.424   -0.270    0.000  3.325  0.035 
 H4 #18     O6 #9       2.903    0.033    0.215   -0.181    0.000  3.368  0.034 
 H4 #18     O7 #10      3.526   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H4 #18     N1 #11      2.847    0.180    0.435   -0.255    0.000  3.563  0.030 
 H5 #19     O6 #9       2.764    0.127    0.376   -0.249    0.000  3.368  0.034 
 H5 #19     O7 #10      2.988    0.002    0.152   -0.150    0.000  3.368  0.034 
 H5 #19     N1 #11      3.657   -0.029    0.021   -0.050    0.000  3.563  0.030 
 H6 #20     S1 #1       3.275   -0.013    0.204   -0.217    0.000  3.643  0.054 
 H6 #20     O1 #4       2.433    0.855    1.419   -0.564    0.000  3.368  0.034 
 H6 #20     O6 #9       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H6 #20     O7 #10      2.757    0.134    0.387   -0.253    0.000  3.368  0.034 
 H6 #20     N1 #11      3.090    0.022    0.172   -0.150    0.000  3.563  0.030 
 H7 #21     S3 #3       3.614   -0.054    0.060   -0.114    0.000  3.643  0.054 
 H7 #21     O3 #6       2.833    0.051    0.251   -0.200    0.000  3.325  0.035 
 H7 #21     O4 #7       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H7 #21     O5 #8       2.776    0.115    0.357   -0.242    0.000  3.368  0.034 
 H7 #21     O6 #9       2.572    0.419    0.814   -0.395    0.000  3.368  0.034 
 H7 #21     N1 #11      3.468   -0.029    0.042   -0.071    0.000  3.563  0.030 
 H8 #22     O3 #6       3.540   -0.031    0.016   -0.047    0.000  3.325  0.035 
 H8 #22     O4 #7       2.838    0.069    0.278   -0.210    0.000  3.368  0.034 
 H8 #22     O5 #8       2.952    0.013    0.176   -0.163    0.000  3.368  0.034 
 H9 #23     O3 #6       2.692    0.169    0.447   -0.278    0.000  3.325  0.035 
 H9 #23     O4 #7       2.840    0.067    0.276   -0.209    0.000  3.368  0.034 
 H9 #23     O5 #8       3.525   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H9 #23     O6 #9       3.499   -0.033    0.021   -0.054    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FADVUB
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    N1 #3        48    C1 #4         1
 C2 #5         1    C3 #6         1    C4 #7         1    N2 #8        34
 C5 #9        41    O2 #10       32    O3 #11       32    H1 #12       28
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20        5
 H10 #21      36    H11 #22      36    H12 #23      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SNO    O1 #2       O-S    N1 #3       NSO    C1 #4       CR  
 C2 #5       CR     C3 #6       CR     C4 #7       CR     N2 #8       NR+ 
 C5 #9       CO2M   O2 #10      O2CM   O3 #11      O2CM   H1 #12      HNSO
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HC  
 H10 #21     HNR+   H11 #22     HNR+   H12 #23     HNR+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.029    O1 #2     -0.650    N1 #3     -0.990    C1 #4      0.105
 C2 #5      0.105    C3 #6      0.000    C4 #7      0.397    N2 #8     -0.853
 C5 #9      0.906    O2 #10    -0.900    O3 #11    -0.900    H1 #12     0.400
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.450    H11 #22    0.450    H12 #23    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    N2 #8      1.000
 C5 #9      0.000    O2 #10    -0.500    O3 #11    -0.500    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H11 #22    0.000    H12 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -32.54552
 
 Bond Stretching          1.93980
 Angle Bending            7.56104
 Out-of-Plane Bending     0.18046
 Stretch-Bend            -0.43613
 Bond Torsion
     Rotatable Bonds      3.08595
     Ring Bonds           0.00000
     Total Torsion        3.08595
 Nonbonded
     vdW Repulsion       32.68106
     vdW Attraction     -19.14461
     Net vdW             13.53645
 Electrostatic          -58.41309
 
     RMS gradient =  2.08E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      N1 #3         18   48     0      1.543    1.540    0.003     0.003     6.186
 S1 #1      C1 #4         18    1     0      1.782    1.772    0.010     0.022     3.258
 S1 #1      C2 #5         18    1     0      1.789    1.772    0.017     0.066     3.258
 N1 #3      H1 #12        48   28     0      1.021    1.024   -0.003     0.004     6.413
 C1 #4      H2 #13         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C1 #4      H3 #14         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C1 #4      H4 #15         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2 #5      C3 #6          1    1     0      1.531    1.508    0.023     0.160     4.258
 C2 #5      H5 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #5      H6 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #6      C4 #7          1    1     0      1.520    1.508    0.012     0.044     4.258
 C3 #6      H7 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #6      H8 #19         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #7      N2 #8          1   34     0      1.520    1.480    0.040     0.414     3.844
 C4 #7      C5 #9          1   41     0      1.562    1.510    0.052     0.680     3.830
 C4 #7      H9 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 N2 #8      H10 #21       34   36     0      1.053    1.028    0.025     0.257     6.163
 N2 #8      H11 #22       34   36     0      1.019    1.028   -0.009     0.040     6.163
 N2 #8      H12 #23       34   36     0      1.023    1.028   -0.005     0.011     6.163
 C5 #9      O2 #10        41   32     0      1.249    1.261   -0.012     0.107     9.756
 C5 #9      O3 #11        41   32     0      1.274    1.261    0.013     0.112     9.756

      TOTAL BOND STRAIN ENERGY =     1.9398


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   48    0     122.724    126.841     -4.117      0.470      1.229
 O1   S1 #1      C1    32   18    1    0     107.962    107.066      0.896      0.025      1.446
 O1   S1 #1      C2    32   18    1    0     107.113    107.066      0.047      0.000      1.446
 N1   S1 #1      C1    48   18    1    0     107.184    106.586      0.598      0.010      1.277
 N1   S1 #1      C2    48   18    1    0     106.958    106.586      0.372      0.004      1.277
 C1   S1 #1      C2     1   18    1    0     103.272    101.166      2.106      0.118      1.230
 S1   N1 #3      H1    18   48   28    0     111.508    113.969     -2.461      0.099      0.736
 S1   C1 #4      H2    18    1    5    0     109.196    106.855      2.341      0.078      0.663
 S1   C1 #4      H3    18    1    5    0     109.057    106.855      2.202      0.069      0.663
 S1   C1 #4      H4    18    1    5    0     108.190    106.855      1.335      0.026      0.663
 H2   C1 #4      H3     5    1    5    0     110.553    108.836      1.717      0.033      0.516
 H2   C1 #4      H4     5    1    5    0     110.289    108.836      1.453      0.024      0.516
 H3   C1 #4      H4     5    1    5    0     109.509    108.836      0.673      0.005      0.516
 S1   C2 #5      C3    18    1    1    0     112.222    109.315      2.907      0.198      1.093
 S1   C2 #5      H5    18    1    5    0     106.992    106.855      0.137      0.000      0.663
 S1   C2 #5      H6    18    1    5    0     106.916    106.855      0.061      0.000      0.663
 C3   C2 #5      H5     1    1    5    0     113.904    110.549      3.355      0.153      0.636
 C3   C2 #5      H6     1    1    5    0     109.140    110.549     -1.409      0.028      0.636
 H5   C2 #5      H6     5    1    5    0     107.328    108.836     -1.508      0.026      0.516
 C2   C3 #6      C4     1    1    1    0     112.050    109.608      2.442      0.109      0.851
 C2   C3 #6      H7     1    1    5    0     110.774    110.549      0.225      0.001      0.636
 C2   C3 #6      H8     1    1    5    0     108.197    110.549     -2.352      0.078      0.636
 C4   C3 #6      H7     1    1    5    0     109.003    110.549     -1.546      0.034      0.636
 C4   C3 #6      H8     1    1    5    0     110.497    110.549     -0.052      0.000      0.636
 H7   C3 #6      H8     5    1    5    0     106.156    108.836     -2.680      0.083      0.516
 C3   C4 #7      N2     1    1   34    0     108.992    106.493      2.499      0.159      1.179
 C3   C4 #7      C5     1    1   41    0     112.925     98.422     14.503      1.367      0.330
 C3   C4 #7      H9     1    1    5    0     112.362    110.549      1.813      0.045      0.636
 N2   C4 #7      C5    34    1   41    0     107.621    112.238     -4.617      0.505      1.048
 N2   C4 #7      H9    34    1    5    0     105.484    106.224     -0.740      0.011      0.872
 C5   C4 #7      H9    41    1    5    0     109.084    108.904      0.180      0.000      0.525
 C4   N2 #8      H10    1   34   36    0     100.288    111.206    -10.918      1.620      0.576
 C4   N2 #8      H11    1   34   36    0     115.597    111.206      4.391      0.236      0.576
 C4   N2 #8      H12    1   34   36    0     112.548    111.206      1.342      0.023      0.576
 H10  N2 #8      H11   36   34   36    0     109.211    107.787      1.424      0.025      0.578
 H10  N2 #8      H12   36   34   36    0     103.838    107.787     -3.949      0.203      0.578
 H11  N2 #8      H12   36   34   36    0     113.705    107.787      5.918      0.425      0.578
 C4   C5 #9      O2     1   41   32    0     117.574    114.689      2.885      0.216      1.209
 C4   C5 #9      O3     1   41   32    0     109.045    114.689     -5.644      0.878      1.209
 O2   C5 #9      O3    32   41   32    0     133.226    130.600      2.626      0.175      1.181

     TOTAL ANGLE STRAIN ENERGY =     7.5610


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   48    0     122.724     -4.117      0.001     -0.003      0.300
 N1   S1 #1      O1    48   18   32    0     122.724     -4.117      0.003     -0.008      0.300
 O1   S1 #1      C1    32   18    1    0     107.962      0.896      0.001      0.001      0.390
 C1   S1 #1      O1     1   18   32    0     107.962      0.896      0.010     -0.002     -0.091
 O1   S1 #1      C2    32   18    1    0     107.113      0.047      0.001      0.000      0.390
 C2   S1 #1      O1     1   18   32    0     107.113      0.047      0.017      0.000     -0.091
 N1   S1 #1      C1    48   18    1    0     107.184      0.598      0.003      0.001      0.300
 C1   S1 #1      N1     1   18   48    0     107.184      0.598      0.010      0.004      0.300
 N1   S1 #1      C2    48   18    1    0     106.958      0.372      0.003      0.001      0.300
 C2   S1 #1      N1     1   18   48    0     106.958      0.372      0.017      0.005      0.300
 C1   S1 #1      C2     1   18    1    0     103.272      2.106      0.010      0.001      0.023
 C2   S1 #1      C1     1   18    1    0     103.272      2.106      0.017      0.002      0.023
 S1   N1 #3      H1    18   48   28    0     111.508     -2.461      0.003     -0.006      0.350
 H1   N1 #3      S1    28   48   18    0     111.508     -2.461     -0.003      0.001      0.050
 S1   C1 #4      H2    18    1    5    0     109.196      2.341      0.010      0.013      0.218
 H2   C1 #4      S1     5    1   18    0     109.196      2.341     -0.001     -0.001      0.121
 S1   C1 #4      H3    18    1    5    0     109.057      2.202      0.010      0.012      0.218
 H3   C1 #4      S1     5    1   18    0     109.057      2.202     -0.002     -0.001      0.121
 S1   C1 #4      H4    18    1    5    0     108.190      1.335      0.010      0.007      0.218
 H4   C1 #4      S1     5    1   18    0     108.190      1.335     -0.001      0.000      0.121
 H2   C1 #4      H3     5    1    5    0     110.553      1.717     -0.001     -0.001      0.115
 H3   C1 #4      H2     5    1    5    0     110.553      1.717     -0.002     -0.001      0.115
 H2   C1 #4      H4     5    1    5    0     110.289      1.453     -0.001     -0.001      0.115
 H4   C1 #4      H2     5    1    5    0     110.289      1.453     -0.001      0.000      0.115
 H3   C1 #4      H4     5    1    5    0     109.509      0.673     -0.002      0.000      0.115
 H4   C1 #4      H3     5    1    5    0     109.509      0.673     -0.001      0.000      0.115
 S1   C2 #5      C3    18    1    1    0     112.222      2.907      0.017      0.062      0.500
 C3   C2 #5      S1     1    1   18    0     112.222      2.907      0.023      0.051      0.300
 S1   C2 #5      H5    18    1    5    0     106.992      0.137      0.017      0.001      0.218
 H5   C2 #5      S1     5    1   18    0     106.992      0.137      0.000      0.000      0.121
 S1   C2 #5      H6    18    1    5    0     106.916      0.061      0.017      0.001      0.218
 H6   C2 #5      S1     5    1   18    0     106.916      0.061      0.003      0.000      0.121
 C3   C2 #5      H5     1    1    5    0     113.904      3.355      0.023      0.045      0.227
 H5   C2 #5      C3     5    1    1    0     113.904      3.355      0.000      0.000      0.070
 C3   C2 #5      H6     1    1    5    0     109.140     -1.409      0.023     -0.019      0.227
 H6   C2 #5      C3     5    1    1    0     109.140     -1.409      0.003     -0.001      0.070
 H5   C2 #5      H6     5    1    5    0     107.328     -1.508      0.000      0.000      0.115
 H6   C2 #5      H5     5    1    5    0     107.328     -1.508      0.003     -0.001      0.115
 C2   C3 #6      C4     1    1    1    0     112.050      2.442      0.023      0.030      0.206
 C4   C3 #6      C2     1    1    1    0     112.050      2.442      0.012      0.015      0.206
 C2   C3 #6      H7     1    1    5    0     110.774      0.225      0.023      0.003      0.227
 H7   C3 #6      C2     5    1    1    0     110.774      0.225      0.004      0.000      0.070
 C2   C3 #6      H8     1    1    5    0     108.197     -2.352      0.023     -0.031      0.227
 H8   C3 #6      C2     5    1    1    0     108.197     -2.352      0.005     -0.002      0.070
 C4   C3 #6      H7     1    1    5    0     109.003     -1.546      0.012     -0.011      0.227
 H7   C3 #6      C4     5    1    1    0     109.003     -1.546      0.004     -0.001      0.070
 C4   C3 #6      H8     1    1    5    0     110.497     -0.052      0.012      0.000      0.227
 H8   C3 #6      C4     5    1    1    0     110.497     -0.052      0.005      0.000      0.070
 H7   C3 #6      H8     5    1    5    0     106.156     -2.680      0.004     -0.003      0.115
 H8   C3 #6      H7     5    1    5    0     106.156     -2.680      0.005     -0.004      0.115
 C3   C4 #7      N2     1    1   34    0     108.992      2.499      0.012      0.018      0.236
 N2   C4 #7      C3    34    1    1    0     108.992      2.499      0.040      0.110      0.436
 C3   C4 #7      C5     1    1   41    0     112.925     14.503      0.012      0.054      0.122
 C5   C4 #7      C3    41    1    1    0     112.925     14.503      0.052      0.097      0.051
 C3   C4 #7      H9     1    1    5    0     112.362      1.813      0.012      0.012      0.227
 H9   C4 #7      C3     5    1    1    0     112.362      1.813      0.002      0.001      0.070
 N2   C4 #7      C5    34    1   41    0     107.621     -4.617      0.040     -0.140      0.300
 C5   C4 #7      N2    41    1   34    0     107.621     -4.617      0.052     -0.182      0.300
 N2   C4 #7      H9    34    1    5    0     105.484     -0.740      0.040     -0.026      0.342
 H9   C4 #7      N2     5    1   34    0     105.484     -0.740      0.002      0.000     -0.003
 C5   C4 #7      H9    41    1    5    0     109.084      0.180      0.052      0.003      0.118
 H9   C4 #7      C5     5    1   41    0     109.084      0.180      0.002      0.000      0.093
 C4   N2 #8      H10    1   34   36    0     100.288    -10.918      0.040     -0.177      0.160
 H10  N2 #8      C4    36   34    1    0     100.288    -10.918      0.025      0.006     -0.009
 C4   N2 #8      H11    1   34   36    0     115.597      4.391      0.040      0.071      0.160
 H11  N2 #8      C4    36   34    1    0     115.597      4.391     -0.009      0.001     -0.009
 C4   N2 #8      H12    1   34   36    0     112.548      1.342      0.040      0.022      0.160
 H12  N2 #8      C4    36   34    1    0     112.548      1.342     -0.005      0.000     -0.009
 H10  N2 #8      H11   36   34   36    0     109.211      1.424      0.025      0.008      0.087
 H11  N2 #8      H10   36   34   36    0     109.211      1.424     -0.009     -0.003      0.087
 H10  N2 #8      H12   36   34   36    0     103.838     -3.949      0.025     -0.021      0.087
 H12  N2 #8      H10   36   34   36    0     103.838     -3.949     -0.005      0.004      0.087
 H11  N2 #8      H12   36   34   36    0     113.705      5.918     -0.009     -0.012      0.087
 H12  N2 #8      H11   36   34   36    0     113.705      5.918     -0.005     -0.006      0.087
 C4   C5 #9      O2     1   41   32    0     117.574      2.885      0.052      0.191      0.503
 O2   C5 #9      C4    32   41    1    0     117.574      2.885     -0.012     -0.083      0.943
 C4   C5 #9      O3     1   41   32    0     109.045     -5.644      0.052     -0.373      0.503
 O3   C5 #9      C4    32   41    1    0     109.045     -5.644      0.013     -0.171      0.943
 O2   C5 #9      O3    32   41   32    0     133.226      2.626     -0.012     -0.052      0.652
 O3   C5 #9      O2    32   41   32    0     133.226      2.626      0.013      0.055      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4361


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   C5   O2   O3 #11         1 41 32 32        -3.710       0.054      0.178
 C4   C5   O3   O2 #10         1 41 32 32         3.479       0.047      0.178
 O2   C5   O3   C4 #7         32 41 32  1        -4.515       0.080      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1805


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #5      C3 #6      C4       18   1   1   1     0    -154.699     0.113   0.000   0.000   0.300
 S1   C2 #5      C3 #6      H7       18   1   1   5     0     -32.734     0.129   0.000   0.000   0.300
 S1   C2 #5      C3 #6      H8       18   1   1   5     0      83.240     0.098   0.000   0.000   0.300
 O1   S1 #1      N1 #3      H1       32  18  48  28     0     -49.696    -2.665  -1.463  -2.548   0.310
 O1   S1 #1      C1 #4      H2       32  18   1   5     0     172.611     0.024   0.000   0.585   0.388
 O1   S1 #1      C1 #4      H3       32  18   1   5     0      51.709     0.378   0.000   0.585   0.388
 O1   S1 #1      C1 #4      H4       32  18   1   5     0     -67.331     0.512   0.000   0.585   0.388
 O1   S1 #1      C2 #5      C3       32  18   1   1     0     -34.687     0.038   0.000   0.000   0.100
 O1   S1 #1      C2 #5      H5       32  18   1   5     0    -160.317     0.161   0.000   0.585   0.388
 O1   S1 #1      C2 #5      H6       32  18   1   5     0      84.946     0.724   0.000   0.585   0.388
 N1   S1 #1      C1 #4      H2       48  18   1   5     0     -53.354     0.006   0.000   0.000   0.195
 N1   S1 #1      C1 #4      H3       48  18   1   5     0    -174.256     0.004   0.000   0.000   0.195
 N1   S1 #1      C1 #4      H4       48  18   1   5     0      66.704     0.006   0.000   0.000   0.195
 N1   S1 #1      C2 #5      C3       48  18   1   1     0    -167.941     0.010   0.000   0.000   0.100
 N1   S1 #1      C2 #5      H5       48  18   1   5     0      66.429     0.005   0.000   0.000   0.195
 N1   S1 #1      C2 #5      H6       48  18   1   5     0     -48.308     0.018   0.000   0.000   0.195
 C1   S1 #1      N1 #3      H1        1  18  48  28     0    -175.316     0.020   1.767   1.606   0.408
 C1   S1 #1      C2 #5      C3        1  18   1   1     0      79.150     0.023   0.000   0.000   0.100
 C1   S1 #1      C2 #5      H5        1  18   1   5     0     -46.479     0.000   0.000   0.000   0.000
 C1   S1 #1      C2 #5      H6        1  18   1   5     0    -161.217     0.000   0.000   0.000   0.000
 C2   S1 #1      N1 #3      H1        1  18  48  28     0      74.471     2.667   1.767   1.606   0.408
 C2   S1 #1      C1 #4      H2        1  18   1   5     0      59.389     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #4      H3        1  18   1   5     0     -61.513     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #4      H4        1  18   1   5     0     179.448     0.000   0.000   0.000   0.000
 C2   C3 #6      C4 #7      N2        1   1   1  34     0    -160.741     0.179  -0.647   0.550   0.590
 C2   C3 #6      C4 #7      C5        1   1   1  41     0      79.710     0.073   0.000   0.000   0.300
 C2   C3 #6      C4 #7      H9        1   1   1   5     0     -44.197     0.285   0.639  -0.630   0.264
 C3   C4 #7      N2 #8      H10       1   1  34  36     0    -146.499     0.111   0.000   0.000   0.187
 C3   C4 #7      N2 #8      H11       1   1  34  36     0      96.258     0.124   0.000   0.000   0.187
 C3   C4 #7      N2 #8      H12       1   1  34  36     0     -36.709     0.061   0.000   0.000   0.187
 C3   C4 #7      C5 #9      O2        1   1  41  32     0     -35.798     0.432   0.000   1.263   0.000
 C3   C4 #7      C5 #9      O3        1   1  41  32     0     140.277     0.516   0.000   1.263   0.000
 C4   C3 #6      C2 #5      H5        1   1   1   5     0     -32.938     0.513   0.639  -0.630   0.264
 C4   C3 #6      C2 #5      H6        1   1   1   5     0      86.975    -0.181   0.639  -0.630   0.264
 N2   C4 #7      C3 #6      H7       34   1   1   5     0      76.288    -0.025   0.692  -0.530   0.278
 N2   C4 #7      C3 #6      H8       34   1   1   5     0     -40.002     0.462   0.692  -0.530   0.278
 N2   C4 #7      C5 #9      O2       34   1  41  32     0    -156.134     0.098   0.000   0.600   0.000
 N2   C4 #7      C5 #9      O3       34   1  41  32     0      19.941     0.070   0.000   0.600   0.000
 C5   C4 #7      C3 #6      H7       41   1   1   5     0     -43.261    -0.025   0.000   0.000  -0.141
 C5   C4 #7      C3 #6      H8       41   1   1   5     0    -159.551    -0.037   0.000   0.000  -0.141
 C5   C4 #7      N2 #8      H10      41   1  34  36     0     -23.710     0.165   0.000   0.000   0.250
 C5   C4 #7      N2 #8      H11      41   1  34  36     0    -140.953     0.182   0.000   0.000   0.250
 C5   C4 #7      N2 #8      H12      41   1  34  36     0      86.080     0.100   0.000   0.000   0.250
 O2   C5 #9      C4 #7      H9       32  41   1   5     0      89.894    -0.053   0.000   0.000  -0.106
 O3   C5 #9      C4 #7      H9       32  41   1   5     0     -94.031    -0.064   0.000   0.000  -0.106
 H5   C2 #5      C3 #6      H7        5   1   1   5     0      89.027    -1.092   0.284  -1.386   0.314
 H5   C2 #5      C3 #6      H8        5   1   1   5     0    -154.999    -0.118   0.284  -1.386   0.314
 H6   C2 #5      C3 #6      H7        5   1   1   5     0    -151.060    -0.159   0.284  -1.386   0.314
 H6   C2 #5      C3 #6      H8        5   1   1   5     0     -35.087    -0.084   0.284  -1.386   0.314
 H7   C3 #6      C4 #7      H9        5   1   1   5     0    -167.168    -0.031   0.284  -1.386   0.314
 H8   C3 #6      C4 #7      H9        5   1   1   5     0      76.542    -1.081   0.284  -1.386   0.314
 H9   C4 #7      N2 #8      H10       5   1  34  36     0      92.648     0.147   0.000   0.000   0.259
 H9   C4 #7      N2 #8      H11       5   1  34  36     0     -24.596     0.166   0.000   0.000   0.259
 H9   C4 #7      N2 #8      H12       5   1  34  36     0    -157.563     0.080   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =     3.0860


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -41.791    13.536    32.681   -19.145   -58.413     3.086

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      O1 #2       2.918    0.765    1.523   -0.758    0.000  3.795  0.069 
 C3 #6      N1 #3       4.028   -0.069    0.065   -0.135    0.000  4.007  0.070 
 C3 #6      C1 #4       3.436    0.036    0.365   -0.329    0.000  3.938  0.068 
 C4 #7      S1 #1       4.083   -0.130    0.093   -0.223   24.621  3.968  0.135 
 C4 #7      C1 #4       4.463   -0.046    0.013   -0.060    3.073  3.938  0.068 
 N2 #8      C2 #5       3.826   -0.069    0.093   -0.162   -5.766  3.914  0.070 
 C5 #9      S1 #1       4.571   -0.088    0.023   -0.110   67.007  3.990  0.135 
 C5 #9      C1 #4       4.337   -0.054    0.021   -0.075    7.215  3.961  0.068 
 C5 #9      C2 #5       3.266    0.227    0.702   -0.475    7.159  3.961  0.068 
 O2 #10     S1 #1       4.042   -0.123    0.068   -0.191  -75.169  3.830  0.136 
 O2 #10     C1 #4       3.470   -0.036    0.212   -0.248   -8.932  3.795  0.069 
 O2 #10     C2 #5       3.042    0.396    0.977   -0.580  -10.169  3.795  0.069 
 O2 #10     C3 #6       2.853    1.043    1.919   -0.876    0.000  3.795  0.069 
 O2 #10     N2 #8       3.609   -0.067    0.124   -0.191   52.261  3.767  0.072 
 O3 #11     C3 #6       3.551   -0.054    0.159   -0.213    0.000  3.795  0.069 
 O3 #11     N2 #8       2.493    4.514    6.576   -2.062   75.193  3.767  0.072 
 H1 #12     C2 #5       2.985   -0.015    0.106   -0.121    3.453  3.276  0.033 
 H2 #13     O1 #2       3.534   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H2 #13     N1 #3       2.857    0.282    0.572   -0.290    0.000  3.700  0.027 
 H2 #13     C2 #5       2.963    0.097    0.296   -0.199    0.000  3.599  0.028 
 H2 #13     C3 #6       3.803   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H2 #13     O2 #10      3.135   -0.025    0.085   -0.110    0.000  3.368  0.034 
 H3 #14     O1 #2       2.809    0.089    0.313   -0.224    0.000  3.368  0.034 
 H3 #14     N1 #3       3.604   -0.027    0.038   -0.064    0.000  3.700  0.027 
 H3 #14     C2 #5       2.980    0.086    0.277   -0.192    0.000  3.599  0.028 
 H3 #14     C3 #6       3.101    0.027    0.175   -0.148    0.000  3.599  0.028 
 H3 #14     C5 #9       3.772   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H3 #14     O2 #10      3.027   -0.008    0.130   -0.138    0.000  3.368  0.034 
 H4 #15     O1 #2       2.913    0.029    0.206   -0.177    0.000  3.368  0.034 
 H4 #15     N1 #3       2.948    0.173    0.410   -0.237    0.000  3.700  0.027 
 H4 #15     C2 #5       3.760   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H5 #16     O1 #2       3.489   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H5 #16     N1 #3       2.929    0.192    0.438   -0.247    0.000  3.700  0.027 
 H5 #16     C1 #4       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H5 #16     C4 #7       2.664    0.518    0.911   -0.393    0.000  3.599  0.028 
 H5 #16     C5 #9       2.950    0.125    0.337   -0.212    0.000  3.633  0.027 
 H5 #16     O2 #10      2.461    0.744    1.268   -0.524    0.000  3.368  0.034 
 H5 #16     H2 #13      2.566    0.019    0.131   -0.112    0.000  2.970  0.022 
 H5 #16     H3 #14      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #17     O1 #2       3.032   -0.009    0.128   -0.137    0.000  3.368  0.034 
 H6 #17     N1 #3       2.786    0.401    0.741   -0.340    0.000  3.700  0.027 
 H6 #17     C1 #4       3.726   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H6 #17     C4 #7       2.994    0.077    0.263   -0.186    0.000  3.599  0.028 
 H6 #17     H1 #12      2.713   -0.021    0.030   -0.051    0.000  2.792  0.021 
 H7 #18     S1 #1       2.772    0.697    1.334   -0.637    0.000  3.643  0.054 
 H7 #18     O1 #2       2.707    0.188    0.472   -0.284    0.000  3.368  0.034 
 H7 #18     C1 #4       3.000    0.074    0.257   -0.183    0.000  3.599  0.028 
 H7 #18     N2 #8       2.839    0.189    0.448   -0.259    0.000  3.563  0.030 
 H7 #18     C5 #9       2.674    0.543    0.942   -0.399    0.000  3.633  0.027 
 H7 #18     O2 #10      2.801    0.095    0.323   -0.228    0.000  3.368  0.034 
 H7 #18     O3 #11      3.572   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H7 #18     H3 #14      2.382    0.123    0.303   -0.181    0.000  2.970  0.022 
 H7 #18     H5 #16      2.757   -0.015    0.055   -0.070    0.000  2.970  0.022 
 H7 #18     H6 #17      3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H8 #19     S1 #1       3.151    0.045    0.324   -0.279    0.000  3.643  0.054 
 H8 #19     O1 #2       2.894    0.037    0.222   -0.185    0.000  3.368  0.034 
 H8 #19     N2 #8       2.572    0.744    1.232   -0.489    0.000  3.563  0.030 
 H8 #19     C5 #9       3.495   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H8 #19     H5 #16      3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H8 #19     H6 #17      2.320    0.189    0.403   -0.214    0.000  2.970  0.022 
 H9 #20     C2 #5       2.699    0.437    0.798   -0.361    0.000  3.599  0.028 
 H9 #20     O2 #10      2.921    0.025    0.199   -0.174    0.000  3.368  0.034 
 H9 #20     O3 #11      2.855    0.058    0.260   -0.202    0.000  3.368  0.034 
 H9 #20     H5 #16      2.681   -0.007    0.078   -0.084    0.000  2.970  0.022 
 H9 #20     H6 #17      2.818   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H9 #20     H7 #18      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #20     H8 #19      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H10 #21    C3 #6       3.236   -0.033    0.039   -0.072    0.000  3.276  0.033 
 H10 #21    C5 #9       2.286    1.293    1.993   -0.700   43.476  3.299  0.033 
 H10 #21    O3 #11      1.774    0.554    0.892   -0.338  -73.747  2.494  0.019 
 H10 #21    H9 #20      2.508   -0.005    0.080   -0.085    0.000  2.792  0.021 
 H11 #22    C3 #6       3.037   -0.023    0.086   -0.108    0.000  3.276  0.033 
 H11 #22    C5 #9       3.333   -0.033    0.029   -0.061   30.017  3.299  0.033 
 H11 #22    H8 #19      2.844   -0.021    0.017   -0.037    0.000  2.792  0.021 
 H11 #22    H9 #20      2.295    0.075    0.226   -0.151    0.000  2.792  0.021 
 H12 #23    C3 #6       2.564    0.280    0.604   -0.324    0.000  3.276  0.033 
 H12 #23    C5 #9       2.934    0.000    0.141   -0.141   34.028  3.299  0.033 
 H12 #23    H7 #18      2.579   -0.014    0.057   -0.071    0.000  2.792  0.021 
 H12 #23    H8 #19      2.527   -0.008    0.073   -0.081    0.000  2.792  0.021 
 H12 #23    H9 #20      2.951   -0.019    0.010   -0.029    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAGBUK
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    N1 #3        55    N2 #4        55
 C1 #5        57    C2 #6         1    C3 #7         1    C4 #8         1
 C5 #9         1    H21 #10       5    H22 #11       5    H23 #12       5
 H31 #13       5    H32 #14       5    H33 #15       5    H41 #16       5
 H42 #17       5    H43 #18       5    H51 #19       5    H52 #20       5
 H53 #21       5    O1A #22      32    C1A #23      57    N1A #24      55
 N2A #25      55    C2A #26       1    C3A #27       1    C4A #28       1
 C5A #29       1    H21A #30      5    H22A #31      5    H23A #32      5
 H31A #33      5    H32A #34      5    H33A #35      5    H41A #36      5
 H42A #37      5    H43A #38      5    H51A #39      5    H52A #40      5
 H53A #41      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    O1 #2       O2P    N1 #3       NCN+   N2 #4       NCN+
 C1 #5       CNN+   C2 #6       CR     C3 #7       CR     C4 #8       CR  
 C5 #9       CR     H21 #10     HC     H22 #11     HC     H23 #12     HC  
 H31 #13     HC     H32 #14     HC     H33 #15     HC     H41 #16     HC  
 H42 #17     HC     H43 #18     HC     H51 #19     HC     H52 #20     HC  
 H53 #21     HC     O1A #22     O2P    C1A #23     CNN+   N1A #24     NCN+
 N2A #25     NCN+   C2A #26     CR     C3A #27     CR     C4A #28     CR  
 C5A #29     CR     H21A #30    HC     H22A #31    HC     H23A #32    HC  
 H31A #33    HC     H32A #34    HC     H33A #35    HC     H41A #36    HC  
 H42A #37    HC     H43A #38    HC     H51A #39    HC     H52A #40    HC  
 H53A #41    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.134    O1 #2     -0.950    N1 #3     -0.833    N2 #4     -0.833
 C1 #5      0.592    C2 #6      0.489    C3 #7      0.489    C4 #8      0.489
 C5 #9      0.489    H21 #10    0.000    H22 #11    0.000    H23 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000    O1A #22   -0.950    C1A #23    0.592    N1A #24   -0.833
 N2A #25   -0.833    C2A #26    0.489    C3A #27    0.489    C4A #28    0.489
 C5A #29    0.489    H21A #30   0.000    H22A #31   0.000    H23A #32   0.000
 H31A #33   0.000    H32A #34   0.000    H33A #35   0.000    H41A #36   0.000
 H42A #37   0.000    H43A #38   0.000    H51A #39   0.000    H52A #40   0.000
 H53A #41   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2     -0.500    N1 #3      0.500    N2 #4      0.500
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    H21 #10    0.000    H22 #11    0.000    H23 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000    O1A #22   -0.500    C1A #23    0.000    N1A #24    0.500
 N2A #25    0.500    C2A #26    0.000    C3A #27    0.000    C4A #28    0.000
 C5A #29    0.000    H21A #30   0.000    H22A #31   0.000    H23A #32   0.000
 H31A #33   0.000    H32A #34   0.000    H33A #35   0.000    H41A #36   0.000
 H42A #37   0.000    H43A #38   0.000    H51A #39   0.000    H52A #40   0.000
 H53A #41   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    187.30066
 
 Bond Stretching         29.73934
 Angle Bending           11.86292
 Out-of-Plane Bending     0.53492
 Stretch-Bend            -6.56515
 Bond Torsion
     Rotatable Bonds      8.70493
     Ring Bonds           0.00000
     Total Torsion        8.70493
 Nonbonded
     vdW Repulsion       93.71957
     vdW Attraction     -53.07246
     Net vdW             40.64711
 Electrostatic          102.37659
 
     RMS gradient =  5.61E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.518    1.510    0.008     0.037     8.296
 P1 #1      C1 #5         25   57     0      1.933    1.699    0.234    11.325     4.356
 P1 #1      O1A #22       25   32     0      1.518    1.510    0.008     0.037     8.296
 P1 #1      C1A #23       25   57     0      1.933    1.699    0.234    11.326     4.356
 N1 #3      C1 #5         55   57     0      1.372    1.319    0.053     1.296     7.227
 N1 #3      C2 #6         55    1     0      1.482    1.454    0.028     0.239     4.646
 N1 #3      C3 #7         55    1     0      1.473    1.454    0.019     0.113     4.646
 N2 #4      C1 #5         55   57     0      1.372    1.319    0.053     1.312     7.227
 N2 #4      C4 #8         55    1     0      1.492    1.454    0.038     0.447     4.646
 N2 #4      C5 #9         55    1     0      1.468    1.454    0.014     0.062     4.646
 C2 #6      H21 #10        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      H22 #11        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C2 #6      H23 #12        1    5     0      1.085    1.093   -0.008     0.024     4.766
 C3 #7      H31 #13        1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #7      H32 #14        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C3 #7      H33 #15        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C4 #8      H41 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #8      H42 #17        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C4 #8      H43 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #9      H51 #19        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C5 #9      H52 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #9      H53 #21        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1A #23    N1A #24       57   55     0      1.372    1.319    0.053     1.296     7.227
 C1A #23    N2A #25       57   55     0      1.372    1.319    0.053     1.312     7.227
 N1A #24    C2A #26       55    1     0      1.481    1.454    0.027     0.239     4.646
 N1A #24    C3A #27       55    1     0      1.473    1.454    0.019     0.113     4.646
 N2A #25    C4A #28       55    1     0      1.492    1.454    0.038     0.447     4.646
 N2A #25    C5A #29       55    1     0      1.468    1.454    0.014     0.062     4.646
 C2A #26    H21A #30       1    5     0      1.095    1.093    0.002     0.002     4.766
 C2A #26    H22A #31       1    5     0      1.092    1.093   -0.001     0.001     4.766
 C2A #26    H23A #32       1    5     0      1.085    1.093   -0.008     0.024     4.766
 C3A #27    H31A #33       1    5     0      1.095    1.093    0.002     0.002     4.766
 C3A #27    H32A #34       1    5     0      1.092    1.093   -0.001     0.001     4.766
 C3A #27    H33A #35       1    5     0      1.092    1.093   -0.001     0.001     4.766
 C4A #28    H41A #36       1    5     0      1.096    1.093    0.003     0.004     4.766
 C4A #28    H42A #37       1    5     0      1.092    1.093   -0.001     0.001     4.766
 C4A #28    H43A #38       1    5     0      1.093    1.093    0.000     0.000     4.766
 C5A #29    H51A #39       1    5     0      1.091    1.093   -0.002     0.001     4.766
 C5A #29    H52A #40       1    5     0      1.096    1.093    0.003     0.003     4.766
 C5A #29    H53A #41       1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =    29.7393


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      C1    32   25   57    0     104.492    108.740     -4.248      0.496      1.219
 O1   P1 #1      O1A   32   25   32    0     120.860    122.857     -1.997      0.111      1.248
 O1   P1 #1      C1A   32   25   57    0     110.312    108.740      1.572      0.065      1.219
 C1   P1 #1      O1A   57   25   32    0     110.312    108.740      1.572      0.065      1.219
 C1   P1 #1      C1A   57   25   57    0     105.503    102.995      2.508      0.143      1.059
 O1A  P1 #1      C1A   32   25   57    0     104.493    108.740     -4.247      0.496      1.219
 C1   N1 #3      C2    57   55    1    0     120.068    120.606     -0.538      0.005      0.751
 C1   N1 #3      C3    57   55    1    0     124.433    120.606      3.827      0.235      0.751
 C2   N1 #3      C3     1   55    1    0     113.706    119.946     -6.240      0.847      0.951
 C1   N2 #4      C4    57   55    1    0     119.450    120.606     -1.156      0.022      0.751
 C1   N2 #4      C5    57   55    1    0     126.795    120.606      6.189      0.603      0.751
 C4   N2 #4      C5     1   55    1    0     113.716    119.946     -6.230      0.844      0.951
 P1   C1 #5      N1    25   57   55    0     118.361    122.889     -4.528      0.366      0.790
 P1   C1 #5      N2    25   57   55    0     117.281    122.889     -5.608      0.566      0.790
 N1   C1 #5      N2    55   57   55    0     124.303    126.476     -2.173      0.090      0.855
 N1   C2 #6      H21   55    1    5    0     110.098    108.507      1.591      0.047      0.861
 N1   C2 #6      H22   55    1    5    0     109.884    108.507      1.377      0.035      0.861
 N1   C2 #6      H23   55    1    5    0     110.445    108.507      1.938      0.070      0.861
 H21  C2 #6      H22    5    1    5    0     108.140    108.836     -0.696      0.006      0.516
 H21  C2 #6      H23    5    1    5    0     105.794    108.836     -3.042      0.107      0.516
 H22  C2 #6      H23    5    1    5    0     112.371    108.836      3.535      0.138      0.516
 N1   C3 #7      H31   55    1    5    0     110.828    108.507      2.321      0.100      0.861
 N1   C3 #7      H32   55    1    5    0     109.797    108.507      1.290      0.031      0.861
 N1   C3 #7      H33   55    1    5    0     110.163    108.507      1.656      0.051      0.861
 H31  C3 #7      H32    5    1    5    0     107.605    108.836     -1.231      0.017      0.516
 H31  C3 #7      H33    5    1    5    0     106.224    108.836     -2.612      0.079      0.516
 H32  C3 #7      H33    5    1    5    0     112.152    108.836      3.316      0.121      0.516
 N2   C4 #8      H41   55    1    5    0     109.054    108.507      0.547      0.006      0.861
 N2   C4 #8      H42   55    1    5    0     109.750    108.507      1.243      0.029      0.861
 N2   C4 #8      H43   55    1    5    0     110.344    108.507      1.837      0.063      0.861
 H41  C4 #8      H42    5    1    5    0     107.595    108.836     -1.241      0.018      0.516
 H41  C4 #8      H43    5    1    5    0     105.760    108.836     -3.076      0.109      0.516
 H42  C4 #8      H43    5    1    5    0     114.131    108.836      5.295      0.305      0.516
 N2   C5 #9      H51   55    1    5    0     110.286    108.507      1.779      0.059      0.861
 N2   C5 #9      H52   55    1    5    0     109.709    108.507      1.202      0.027      0.861
 N2   C5 #9      H53   55    1    5    0     110.212    108.507      1.705      0.054      0.861
 H51  C5 #9      H52    5    1    5    0     106.231    108.836     -2.605      0.078      0.516
 H51  C5 #9      H53    5    1    5    0     111.989    108.836      3.153      0.110      0.516
 H52  C5 #9      H53    5    1    5    0     108.302    108.836     -0.534      0.003      0.516
 P1   C1A #23    N1A   25   57   55    0     118.361    122.889     -4.528      0.366      0.790
 P1   C1A #23    N2A   25   57   55    0     117.281    122.889     -5.608      0.566      0.790
 N1A  C1A #23    N2A   55   57   55    0     124.303    126.476     -2.173      0.090      0.855
 C1A  N1A #24    C2A   57   55    1    0     120.068    120.606     -0.538      0.005      0.751
 C1A  N1A #24    C3A   57   55    1    0     124.432    120.606      3.826      0.235      0.751
 C2A  N1A #24    C3A    1   55    1    0     113.706    119.946     -6.240      0.847      0.951
 C1A  N2A #25    C4A   57   55    1    0     119.450    120.606     -1.156      0.022      0.751
 C1A  N2A #25    C5A   57   55    1    0     126.795    120.606      6.189      0.603      0.751
 C4A  N2A #25    C5A    1   55    1    0     113.716    119.946     -6.230      0.844      0.951
 N1A  C2A #26    H21A  55    1    5    0     110.098    108.507      1.591      0.047      0.861
 N1A  C2A #26    H22A  55    1    5    0     109.885    108.507      1.378      0.035      0.861
 N1A  C2A #26    H23A  55    1    5    0     110.444    108.507      1.937      0.070      0.861
 H21A C2A #26    H22A   5    1    5    0     108.142    108.836     -0.694      0.005      0.516
 H21A C2A #26    H23A   5    1    5    0     105.793    108.836     -3.043      0.107      0.516
 H22A C2A #26    H23A   5    1    5    0     112.370    108.836      3.534      0.138      0.516
 N1A  C3A #27    H31A  55    1    5    0     110.829    108.507      2.322      0.100      0.861
 N1A  C3A #27    H32A  55    1    5    0     109.799    108.507      1.292      0.031      0.861
 N1A  C3A #27    H33A  55    1    5    0     110.165    108.507      1.658      0.051      0.861
 H31A C3A #27    H32A   5    1    5    0     107.603    108.836     -1.233      0.017      0.516
 H31A C3A #27    H33A   5    1    5    0     106.220    108.836     -2.616      0.079      0.516
 H32A C3A #27    H33A   5    1    5    0     112.151    108.836      3.315      0.121      0.516
 N2A  C4A #28    H41A  55    1    5    0     109.054    108.507      0.547      0.006      0.861
 N2A  C4A #28    H42A  55    1    5    0     109.750    108.507      1.243      0.029      0.861
 N2A  C4A #28    H43A  55    1    5    0     110.344    108.507      1.837      0.063      0.861
 H41A C4A #28    H42A   5    1    5    0     107.595    108.836     -1.241      0.018      0.516
 H41A C4A #28    H43A   5    1    5    0     105.760    108.836     -3.076      0.109      0.516
 H42A C4A #28    H43A   5    1    5    0     114.131    108.836      5.295      0.305      0.516
 N2A  C5A #29    H51A  55    1    5    0     110.286    108.507      1.779      0.059      0.861
 N2A  C5A #29    H52A  55    1    5    0     109.709    108.507      1.202      0.027      0.861
 N2A  C5A #29    H53A  55    1    5    0     110.212    108.507      1.705      0.054      0.861
 H51A C5A #29    H52A   5    1    5    0     106.232    108.836     -2.604      0.078      0.516
 H51A C5A #29    H53A   5    1    5    0     111.989    108.836      3.153      0.110      0.516
 H52A C5A #29    H53A   5    1    5    0     108.302    108.836     -0.534      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.8629


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      C1    32   25   57    0     104.492     -4.248      0.008     -0.025      0.300
 C1   P1 #1      O1    57   25   32    0     104.492     -4.248      0.234     -0.749      0.300
 O1   P1 #1      O1A   32   25   32    0     120.860     -1.997      0.008     -0.012      0.300
 O1A  P1 #1      O1    32   25   32    0     120.860     -1.997      0.008     -0.012      0.300
 O1   P1 #1      C1A   32   25   57    0     110.312      1.572      0.008      0.009      0.300
 C1A  P1 #1      O1    57   25   32    0     110.312      1.572      0.234      0.277      0.300
 C1   P1 #1      O1A   57   25   32    0     110.312      1.572      0.234      0.277      0.300
 O1A  P1 #1      C1    32   25   57    0     110.312      1.572      0.008      0.009      0.300
 C1   P1 #1      C1A   57   25   57    0     105.503      2.508      0.234      0.442      0.300
 C1A  P1 #1      C1    57   25   57    0     105.503      2.508      0.234      0.442      0.300
 O1A  P1 #1      C1A   32   25   57    0     104.493     -4.247      0.008     -0.025      0.300
 C1A  P1 #1      O1A   57   25   32    0     104.493     -4.247      0.234     -0.749      0.300
 C1   N1 #3      C2    57   55    1    0     120.068     -0.538      0.053     -0.015      0.211
 C2   N1 #3      C1     1   55   57    0     120.068     -0.538      0.028     -0.006      0.166
 C1   N1 #3      C3    57   55    1    0     124.433      3.827      0.053      0.107      0.211
 C3   N1 #3      C1     1   55   57    0     124.433      3.827      0.019      0.030      0.166
 C2   N1 #3      C3     1   55    1    0     113.706     -6.240      0.028     -0.129      0.300
 C3   N1 #3      C2     1   55    1    0     113.706     -6.240      0.019     -0.088      0.300
 C1   N2 #4      C4    57   55    1    0     119.450     -1.156      0.053     -0.032      0.211
 C4   N2 #4      C1     1   55   57    0     119.450     -1.156      0.038     -0.018      0.166
 C1   N2 #4      C5    57   55    1    0     126.795      6.189      0.053      0.174      0.211
 C5   N2 #4      C1     1   55   57    0     126.795      6.189      0.014      0.036      0.166
 C4   N2 #4      C5     1   55    1    0     113.716     -6.230      0.038     -0.178      0.300
 C5   N2 #4      C4     1   55    1    0     113.716     -6.230      0.014     -0.065      0.300
 P1   C1 #5      N1    25   57   55    0     118.361     -4.528      0.234     -1.331      0.500
 N1   C1 #5      P1    55   57   25    0     118.361     -4.528      0.053     -0.179      0.300
 P1   C1 #5      N2    25   57   55    0     117.281     -5.608      0.234     -1.648      0.500
 N2   C1 #5      P1    55   57   25    0     117.281     -5.608      0.053     -0.224      0.300
 N1   C1 #5      N2    55   57   55    0     124.303     -2.173      0.053     -0.036      0.125
 N2   C1 #5      N1    55   57   55    0     124.303     -2.173      0.053     -0.036      0.125
 N1   C2 #6      H21   55    1    5    0     110.098      1.591      0.028      0.044      0.397
 H21  C2 #6      N1     5    1   55    0     110.098      1.591      0.002      0.000      0.030
 N1   C2 #6      H22   55    1    5    0     109.884      1.377      0.028      0.038      0.397
 H22  C2 #6      N1     5    1   55    0     109.884      1.377     -0.001      0.000      0.030
 N1   C2 #6      H23   55    1    5    0     110.445      1.938      0.028      0.053      0.397
 H23  C2 #6      N1     5    1   55    0     110.445      1.938     -0.008     -0.001      0.030
 H21  C2 #6      H22    5    1    5    0     108.140     -0.696      0.002      0.000      0.115
 H22  C2 #6      H21    5    1    5    0     108.140     -0.696     -0.001      0.000      0.115
 H21  C2 #6      H23    5    1    5    0     105.794     -3.042      0.002     -0.002      0.115
 H23  C2 #6      H21    5    1    5    0     105.794     -3.042     -0.008      0.007      0.115
 H22  C2 #6      H23    5    1    5    0     112.371      3.535     -0.001     -0.001      0.115
 H23  C2 #6      H22    5    1    5    0     112.371      3.535     -0.008     -0.009      0.115
 N1   C3 #7      H31   55    1    5    0     110.828      2.321      0.019      0.043      0.397
 H31  C3 #7      N1     5    1   55    0     110.828      2.321      0.002      0.000      0.030
 N1   C3 #7      H32   55    1    5    0     109.797      1.290      0.019      0.024      0.397
 H32  C3 #7      N1     5    1   55    0     109.797      1.290     -0.001      0.000      0.030
 N1   C3 #7      H33   55    1    5    0     110.163      1.656      0.019      0.031      0.397
 H33  C3 #7      N1     5    1   55    0     110.163      1.656     -0.001      0.000      0.030
 H31  C3 #7      H32    5    1    5    0     107.605     -1.231      0.002     -0.001      0.115
 H32  C3 #7      H31    5    1    5    0     107.605     -1.231     -0.001      0.000      0.115
 H31  C3 #7      H33    5    1    5    0     106.224     -2.612      0.002     -0.002      0.115
 H33  C3 #7      H31    5    1    5    0     106.224     -2.612     -0.001      0.001      0.115
 H32  C3 #7      H33    5    1    5    0     112.152      3.316     -0.001     -0.001      0.115
 H33  C3 #7      H32    5    1    5    0     112.152      3.316     -0.001     -0.001      0.115
 N2   C4 #8      H41   55    1    5    0     109.054      0.547      0.038      0.021      0.397
 H41  C4 #8      N2     5    1   55    0     109.054      0.547      0.003      0.000      0.030
 N2   C4 #8      H42   55    1    5    0     109.750      1.243      0.038      0.047      0.397
 H42  C4 #8      N2     5    1   55    0     109.750      1.243     -0.001      0.000      0.030
 N2   C4 #8      H43   55    1    5    0     110.344      1.837      0.038      0.070      0.397
 H43  C4 #8      N2     5    1   55    0     110.344      1.837      0.000      0.000      0.030
 H41  C4 #8      H42    5    1    5    0     107.595     -1.241      0.003     -0.001      0.115
 H42  C4 #8      H41    5    1    5    0     107.595     -1.241     -0.001      0.000      0.115
 H41  C4 #8      H43    5    1    5    0     105.760     -3.076      0.003     -0.003      0.115
 H43  C4 #8      H41    5    1    5    0     105.760     -3.076      0.000      0.000      0.115
 H42  C4 #8      H43    5    1    5    0     114.131      5.295     -0.001     -0.002      0.115
 H43  C4 #8      H42    5    1    5    0     114.131      5.295      0.000     -0.001      0.115
 N2   C5 #9      H51   55    1    5    0     110.286      1.779      0.014      0.025      0.397
 H51  C5 #9      N2     5    1   55    0     110.286      1.779     -0.002      0.000      0.030
 N2   C5 #9      H52   55    1    5    0     109.709      1.202      0.014      0.017      0.397
 H52  C5 #9      N2     5    1   55    0     109.709      1.202      0.003      0.000      0.030
 N2   C5 #9      H53   55    1    5    0     110.212      1.705      0.014      0.024      0.397
 H53  C5 #9      N2     5    1   55    0     110.212      1.705     -0.001      0.000      0.030
 H51  C5 #9      H52    5    1    5    0     106.231     -2.605     -0.002      0.001      0.115
 H52  C5 #9      H51    5    1    5    0     106.231     -2.605      0.003     -0.002      0.115
 H51  C5 #9      H53    5    1    5    0     111.989      3.153     -0.002     -0.001      0.115
 H53  C5 #9      H51    5    1    5    0     111.989      3.153     -0.001     -0.001      0.115
 H52  C5 #9      H53    5    1    5    0     108.302     -0.534      0.003      0.000      0.115
 H53  C5 #9      H52    5    1    5    0     108.302     -0.534     -0.001      0.000      0.115
 P1   C1A #23    N1A   25   57   55    0     118.361     -4.528      0.234     -1.331      0.500
 N1A  C1A #23    P1    55   57   25    0     118.361     -4.528      0.053     -0.179      0.300
 P1   C1A #23    N2A   25   57   55    0     117.281     -5.608      0.234     -1.648      0.500
 N2A  C1A #23    P1    55   57   25    0     117.281     -5.608      0.053     -0.224      0.300
 N1A  C1A #23    N2A   55   57   55    0     124.303     -2.173      0.053     -0.036      0.125
 N2A  C1A #23    N1A   55   57   55    0     124.303     -2.173      0.053     -0.036      0.125
 C1A  N1A #24    C2A   57   55    1    0     120.068     -0.538      0.053     -0.015      0.211
 C2A  N1A #24    C1A    1   55   57    0     120.068     -0.538      0.027     -0.006      0.166
 C1A  N1A #24    C3A   57   55    1    0     124.432      3.826      0.053      0.107      0.211
 C3A  N1A #24    C1A    1   55   57    0     124.432      3.826      0.019      0.030      0.166
 C2A  N1A #24    C3A    1   55    1    0     113.706     -6.240      0.027     -0.129      0.300
 C3A  N1A #24    C2A    1   55    1    0     113.706     -6.240      0.019     -0.088      0.300
 C1A  N2A #25    C4A   57   55    1    0     119.450     -1.156      0.053     -0.032      0.211
 C4A  N2A #25    C1A    1   55   57    0     119.450     -1.156      0.038     -0.018      0.166
 C1A  N2A #25    C5A   57   55    1    0     126.795      6.189      0.053      0.174      0.211
 C5A  N2A #25    C1A    1   55   57    0     126.795      6.189      0.014      0.036      0.166
 C4A  N2A #25    C5A    1   55    1    0     113.716     -6.230      0.038     -0.178      0.300
 C5A  N2A #25    C4A    1   55    1    0     113.716     -6.230      0.014     -0.065      0.300
 N1A  C2A #26    H21A  55    1    5    0     110.098      1.591      0.027      0.044      0.397
 H21A C2A #26    N1A    5    1   55    0     110.098      1.591      0.002      0.000      0.030
 N1A  C2A #26    H22A  55    1    5    0     109.885      1.378      0.027      0.038      0.397
 H22A C2A #26    N1A    5    1   55    0     109.885      1.378     -0.001      0.000      0.030
 N1A  C2A #26    H23A  55    1    5    0     110.444      1.937      0.027      0.053      0.397
 H23A C2A #26    N1A    5    1   55    0     110.444      1.937     -0.008     -0.001      0.030
 H21A C2A #26    H22A   5    1    5    0     108.142     -0.694      0.002      0.000      0.115
 H22A C2A #26    H21A   5    1    5    0     108.142     -0.694     -0.001      0.000      0.115
 H21A C2A #26    H23A   5    1    5    0     105.793     -3.043      0.002     -0.002      0.115
 H23A C2A #26    H21A   5    1    5    0     105.793     -3.043     -0.008      0.007      0.115
 H22A C2A #26    H23A   5    1    5    0     112.370      3.534     -0.001     -0.001      0.115
 H23A C2A #26    H22A   5    1    5    0     112.370      3.534     -0.008     -0.009      0.115
 N1A  C3A #27    H31A  55    1    5    0     110.829      2.322      0.019      0.043      0.397
 H31A C3A #27    N1A    5    1   55    0     110.829      2.322      0.002      0.000      0.030
 N1A  C3A #27    H32A  55    1    5    0     109.799      1.292      0.019      0.024      0.397
 H32A C3A #27    N1A    5    1   55    0     109.799      1.292     -0.001      0.000      0.030
 N1A  C3A #27    H33A  55    1    5    0     110.165      1.658      0.019      0.031      0.397
 H33A C3A #27    N1A    5    1   55    0     110.165      1.658     -0.001      0.000      0.030
 H31A C3A #27    H32A   5    1    5    0     107.603     -1.233      0.002     -0.001      0.115
 H32A C3A #27    H31A   5    1    5    0     107.603     -1.233     -0.001      0.000      0.115
 H31A C3A #27    H33A   5    1    5    0     106.220     -2.616      0.002     -0.002      0.115
 H33A C3A #27    H31A   5    1    5    0     106.220     -2.616     -0.001      0.001      0.115
 H32A C3A #27    H33A   5    1    5    0     112.151      3.315     -0.001     -0.001      0.115
 H33A C3A #27    H32A   5    1    5    0     112.151      3.315     -0.001     -0.001      0.115
 N2A  C4A #28    H41A  55    1    5    0     109.054      0.547      0.038      0.021      0.397
 H41A C4A #28    N2A    5    1   55    0     109.054      0.547      0.003      0.000      0.030
 N2A  C4A #28    H42A  55    1    5    0     109.750      1.243      0.038      0.047      0.397
 H42A C4A #28    N2A    5    1   55    0     109.750      1.243     -0.001      0.000      0.030
 N2A  C4A #28    H43A  55    1    5    0     110.344      1.837      0.038      0.070      0.397
 H43A C4A #28    N2A    5    1   55    0     110.344      1.837      0.000      0.000      0.030
 H41A C4A #28    H42A   5    1    5    0     107.595     -1.241      0.003     -0.001      0.115
 H42A C4A #28    H41A   5    1    5    0     107.595     -1.241     -0.001      0.000      0.115
 H41A C4A #28    H43A   5    1    5    0     105.760     -3.076      0.003     -0.003      0.115
 H43A C4A #28    H41A   5    1    5    0     105.760     -3.076      0.000      0.000      0.115
 H42A C4A #28    H43A   5    1    5    0     114.131      5.295     -0.001     -0.002      0.115
 H43A C4A #28    H42A   5    1    5    0     114.131      5.295      0.000     -0.001      0.115
 N2A  C5A #29    H51A  55    1    5    0     110.286      1.779      0.014      0.025      0.397
 H51A C5A #29    N2A    5    1   55    0     110.286      1.779     -0.002      0.000      0.030
 N2A  C5A #29    H52A  55    1    5    0     109.709      1.202      0.014      0.017      0.397
 H52A C5A #29    N2A    5    1   55    0     109.709      1.202      0.003      0.000      0.030
 N2A  C5A #29    H53A  55    1    5    0     110.212      1.705      0.014      0.024      0.397
 H53A C5A #29    N2A    5    1   55    0     110.212      1.705     -0.001      0.000      0.030
 H51A C5A #29    H52A   5    1    5    0     106.232     -2.604     -0.002      0.001      0.115
 H52A C5A #29    H51A   5    1    5    0     106.232     -2.604      0.003     -0.002      0.115
 H51A C5A #29    H53A   5    1    5    0     111.989      3.153     -0.002     -0.001      0.115
 H53A C5A #29    H51A   5    1    5    0     111.989      3.153     -0.001     -0.001      0.115
 H52A C5A #29    H53A   5    1    5    0     108.302     -0.534      0.003      0.000      0.115
 H53A C5A #29    H52A   5    1    5    0     108.302     -0.534     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -6.5652


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C3 #7         57 55  1  1       -13.332       0.078      0.020
 C1   N1   C3   C2 #6         57 55  1  1        14.002       0.086      0.020
 C2   N1   C3   C1 #5          1 55  1 57       -12.589       0.069      0.020
 C1   N2   C4   C5 #9         57 55  1  1         1.933       0.002      0.020
 C1   N2   C5   C4 #8         57 55  1  1        -2.102       0.002      0.020
 C4   N2   C5   C1 #5          1 55  1 57         1.839       0.001      0.020
 P1   C1   N1   N2 #4         25 57 55 55        -2.304       0.009      0.080
 P1   C1   N2   N1 #3         25 57 55 55         2.282       0.009      0.080
 N1   C1   N2   P1 #1         55 57 55 25        -2.455       0.011      0.080
 P1   C1A  N1A  N2A #25       25 57 55 55        -2.304       0.009      0.080
 P1   C1A  N2A  N1A #24       25 57 55 55         2.281       0.009      0.080
 N1A  C1A  N2A  P1 #1         55 57 55 25        -2.455       0.011      0.080
 C1A  N1A  C2A  C3A #27       57 55  1  1       -13.333       0.078      0.020
 C1A  N1A  C3A  C2A #26       57 55  1  1        14.003       0.086      0.020
 C2A  N1A  C3A  C1A #23        1 55  1 57       -12.590       0.069      0.020
 C1A  N2A  C4A  C5A #29       57 55  1  1         1.933       0.002      0.020
 C1A  N2A  C5A  C4A #28       57 55  1  1        -2.102       0.002      0.020
 C4A  N2A  C5A  C1A #23        1 55  1 57         1.839       0.001      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.5349


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #5      N1 #3      C2       25  57  55   1     0       3.485     0.037   0.000  10.000   0.000
 P1   C1 #5      N1 #3      C3       25  57  55   1     0     167.249     0.487   0.000  10.000   0.000
 P1   C1 #5      N2 #4      C4       25  57  55   1     0     -19.016     1.062   0.000  10.000   0.000
 P1   C1 #5      N2 #4      C5       25  57  55   1     0     163.398     0.816   0.000  10.000   0.000
 P1   C1A #23    N1A #24    C2A      25  57  55   1     0       3.485     0.037   0.000  10.000   0.000
 P1   C1A #23    N1A #24    C3A      25  57  55   1     0     167.250     0.487   0.000  10.000   0.000
 P1   C1A #23    N2A #25    C4A      25  57  55   1     0     -19.016     1.062   0.000  10.000   0.000
 P1   C1A #23    N2A #25    C5A      25  57  55   1     0     163.398     0.816   0.000  10.000   0.000
 O1   P1 #1      C1 #5      N1       32  25  57  55     0     -52.805     0.000   0.000   0.000   0.000
 O1   P1 #1      C1 #5      N2       32  25  57  55     0     124.602     0.000   0.000   0.000   0.000
 O1   P1 #1      C1A #23    N1A      32  25  57  55     0     175.848     0.000   0.000   0.000   0.000
 O1   P1 #1      C1A #23    N2A      32  25  57  55     0      -6.745     0.000   0.000   0.000   0.000
 N1   C1 #5      P1 #1      O1A      55  57  25  32     0     175.849     0.000   0.000   0.000   0.000
 N1   C1 #5      P1 #1      C1A      55  57  25  57     0      63.540     0.000   0.000   0.000   0.000
 N1   C1 #5      N2 #4      C4       55  57  55   1     0     158.221     1.643  -0.428  12.044   0.000
 N1   C1 #5      N2 #4      C5       55  57  55   1     0     -19.364     0.908  -0.428  12.044   0.000
 N2   C1 #5      P1 #1      O1A      55  57  25  32     0      -6.744     0.000   0.000   0.000   0.000
 N2   C1 #5      P1 #1      C1A      55  57  25  57     0    -119.053     0.000   0.000   0.000   0.000
 N2   C1 #5      N1 #3      C2       55  57  55   1     0    -173.725     0.143  -0.428  12.044   0.000
 N2   C1 #5      N1 #3      C3       55  57  55   1     0      -9.961    -0.064  -0.428  12.044   0.000
 C1   P1 #1      C1A #23    N1A      57  25  57  55     0      63.540     0.000   0.000   0.000   0.000
 C1   P1 #1      C1A #23    N2A      57  25  57  55     0    -119.053     0.000   0.000   0.000   0.000
 C1   N1 #3      C2 #6      H21      57  55   1   5     0    -169.559    -0.009   0.000  -0.058  -0.092
 C1   N1 #3      C2 #6      H22      57  55   1   5     0      71.436    -0.060   0.000  -0.058  -0.092
 C1   N1 #3      C2 #6      H23      57  55   1   5     0     -53.089    -0.040   0.000  -0.058  -0.092
 C1   N1 #3      C3 #7      H31      57  55   1   5     0    -158.076    -0.035   0.000  -0.058  -0.092
 C1   N1 #3      C3 #7      H32      57  55   1   5     0      83.183    -0.087   0.000  -0.058  -0.092
 C1   N1 #3      C3 #7      H33      57  55   1   5     0     -40.809    -0.046   0.000  -0.058  -0.092
 C1   N2 #4      C4 #8      H41      57  55   1   5     0    -154.106    -0.047   0.000  -0.058  -0.092
 C1   N2 #4      C4 #8      H42      57  55   1   5     0      88.261    -0.100   0.000  -0.058  -0.092
 C1   N2 #4      C4 #8      H43      57  55   1   5     0     -38.350    -0.049   0.000  -0.058  -0.092
 C1   N2 #4      C5 #9      H51      57  55   1   5     0     -35.638    -0.052   0.000  -0.058  -0.092
 C1   N2 #4      C5 #9      H52      57  55   1   5     0    -152.315    -0.053   0.000  -0.058  -0.092
 C1   N2 #4      C5 #9      H53      57  55   1   5     0      88.520    -0.100   0.000  -0.058  -0.092
 C2   N1 #3      C3 #7      H31       1  55   1   5     0       6.601     0.000   0.000   0.000   0.000
 C2   N1 #3      C3 #7      H32       1  55   1   5     0    -112.140     0.000   0.000   0.000   0.000
 C2   N1 #3      C3 #7      H33       1  55   1   5     0     123.868     0.000   0.000   0.000   0.000
 C3   N1 #3      C2 #6      H21       1  55   1   5     0      25.028     0.000   0.000   0.000   0.000
 C3   N1 #3      C2 #6      H22       1  55   1   5     0     -93.977     0.000   0.000   0.000   0.000
 C3   N1 #3      C2 #6      H23       1  55   1   5     0     141.498     0.000   0.000   0.000   0.000
 C4   N2 #4      C5 #9      H51       1  55   1   5     0     146.659     0.000   0.000   0.000   0.000
 C4   N2 #4      C5 #9      H52       1  55   1   5     0      29.982     0.000   0.000   0.000   0.000
 C4   N2 #4      C5 #9      H53       1  55   1   5     0     -89.184     0.000   0.000   0.000   0.000
 C5   N2 #4      C4 #8      H41       1  55   1   5     0      23.783     0.000   0.000   0.000   0.000
 C5   N2 #4      C4 #8      H42       1  55   1   5     0     -93.850     0.000   0.000   0.000   0.000
 C5   N2 #4      C4 #8      H43       1  55   1   5     0     139.538     0.000   0.000   0.000   0.000
 O1A  P1 #1      C1A #23    N1A      32  25  57  55     0     -52.806     0.000   0.000   0.000   0.000
 O1A  P1 #1      C1A #23    N2A      32  25  57  55     0     124.602     0.000   0.000   0.000   0.000
 C1A  N1A #24    C2A #26    H21A     57  55   1   5     0    -169.558    -0.009   0.000  -0.058  -0.092
 C1A  N1A #24    C2A #26    H22A     57  55   1   5     0      71.434    -0.060   0.000  -0.058  -0.092
 C1A  N1A #24    C2A #26    H23A     57  55   1   5     0     -53.090    -0.040   0.000  -0.058  -0.092
 C1A  N1A #24    C3A #27    H31A     57  55   1   5     0    -158.075    -0.035   0.000  -0.058  -0.092
 C1A  N1A #24    C3A #27    H32A     57  55   1   5     0      83.184    -0.087   0.000  -0.058  -0.092
 C1A  N1A #24    C3A #27    H33A     57  55   1   5     0     -40.811    -0.046   0.000  -0.058  -0.092
 C1A  N2A #25    C4A #28    H41A     57  55   1   5     0    -154.105    -0.047   0.000  -0.058  -0.092
 C1A  N2A #25    C4A #28    H42A     57  55   1   5     0      88.262    -0.100   0.000  -0.058  -0.092
 C1A  N2A #25    C4A #28    H43A     57  55   1   5     0     -38.350    -0.049   0.000  -0.058  -0.092
 C1A  N2A #25    C5A #29    H51A     57  55   1   5     0     -35.637    -0.052   0.000  -0.058  -0.092
 C1A  N2A #25    C5A #29    H52A     57  55   1   5     0    -152.315    -0.053   0.000  -0.058  -0.092
 C1A  N2A #25    C5A #29    H53A     57  55   1   5     0      88.520    -0.100   0.000  -0.058  -0.092
 N1A  C1A #23    N2A #25    C4A      55  57  55   1     0     158.222     1.643  -0.428  12.044   0.000
 N1A  C1A #23    N2A #25    C5A      55  57  55   1     0     -19.364     0.908  -0.428  12.044   0.000
 N2A  C1A #23    N1A #24    C2A      55  57  55   1     0    -173.725     0.143  -0.428  12.044   0.000
 N2A  C1A #23    N1A #24    C3A      55  57  55   1     0      -9.961    -0.064  -0.428  12.044   0.000
 C2A  N1A #24    C3A #27    H31A      1  55   1   5     0       6.602     0.000   0.000   0.000   0.000
 C2A  N1A #24    C3A #27    H32A      1  55   1   5     0    -112.139     0.000   0.000   0.000   0.000
 C2A  N1A #24    C3A #27    H33A      1  55   1   5     0     123.865     0.000   0.000   0.000   0.000
 C3A  N1A #24    C2A #26    H21A      1  55   1   5     0      25.030     0.000   0.000   0.000   0.000
 C3A  N1A #24    C2A #26    H22A      1  55   1   5     0     -93.978     0.000   0.000   0.000   0.000
 C3A  N1A #24    C2A #26    H23A      1  55   1   5     0     141.498     0.000   0.000   0.000   0.000
 C4A  N2A #25    C5A #29    H51A      1  55   1   5     0     146.659     0.000   0.000   0.000   0.000
 C4A  N2A #25    C5A #29    H52A      1  55   1   5     0      29.981     0.000   0.000   0.000   0.000
 C4A  N2A #25    C5A #29    H53A      1  55   1   5     0     -89.184     0.000   0.000   0.000   0.000
 C5A  N2A #25    C4A #28    H41A      1  55   1   5     0      23.783     0.000   0.000   0.000   0.000
 C5A  N2A #25    C4A #28    H42A      1  55   1   5     0     -93.850     0.000   0.000   0.000   0.000
 C5A  N2A #25    C4A #28    H43A      1  55   1   5     0     139.538     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.7049


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   151.729    40.647    93.720   -53.072   102.377     8.705

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #2       3.203    0.026    0.373   -0.347   60.614  3.650  0.074 
 N2 #4      O1 #2       3.786   -0.070    0.046   -0.116   51.400  3.650  0.074 
 C2 #6      P1 #1       3.062    0.831    1.973   -1.142   44.422  3.842  0.131 
 C2 #6      O1 #2       2.914    0.780    1.546   -0.765  -52.106  3.795  0.069 
 C2 #6      N2 #4       3.762   -0.068    0.083   -0.151  -26.654  3.819  0.068 
 C3 #7      P1 #1       4.260   -0.099    0.034   -0.133   32.075  3.842  0.131 
 C3 #7      N2 #4       2.986    0.590    1.263   -0.673  -33.471  3.819  0.068 
 C4 #8      P1 #1       3.061    0.838    1.983   -1.146   44.443  3.842  0.131 
 C4 #8      O1 #2       4.010   -0.062    0.034   -0.096  -38.031  3.795  0.069 
 C4 #8      N1 #3       3.740   -0.067    0.089   -0.156  -26.805  3.819  0.068 
 C4 #8      C3 #7       4.398   -0.050    0.016   -0.066   17.888  3.938  0.068 
 C5 #9      P1 #1       4.248   -0.100    0.035   -0.136   32.166  3.842  0.131 
 C5 #9      N1 #3       3.049    0.419    1.007   -0.588  -32.783  3.819  0.068 
 C5 #9      C2 #6       4.527   -0.043    0.011   -0.054   17.384  3.938  0.068 
 C5 #9      C3 #7       2.925    1.195    2.124   -0.929   26.744  3.938  0.068 
 H21 #10    C1 #5       3.368   -0.025    0.058   -0.083    0.000  3.563  0.029 
 H21 #10    C3 #7       2.523    0.977    1.534   -0.557    0.000  3.599  0.028 
 H22 #11    P1 #1       3.127   -0.024    0.206   -0.229    0.000  3.449  0.061 
 H22 #11    O1 #2       2.454    0.771    1.306   -0.534    0.000  3.368  0.034 
 H22 #11    C1 #5       2.853    0.169    0.412   -0.244    0.000  3.563  0.029 
 H22 #11    C3 #7       3.007    0.070    0.250   -0.181    0.000  3.599  0.028 
 H23 #12    P1 #1       2.794    0.288    0.763   -0.476    0.000  3.449  0.061 
 H23 #12    O1 #2       2.847    0.063    0.269   -0.206    0.000  3.368  0.034 
 H23 #12    C1 #5       2.735    0.325    0.644   -0.319    0.000  3.563  0.029 
 H23 #12    C3 #7       3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H31 #13    C1 #5       3.381   -0.025    0.056   -0.081    0.000  3.563  0.029 
 H31 #13    C2 #6       2.484    1.154    1.768   -0.615    0.000  3.599  0.028 
 H31 #13    H21 #10     2.124    0.603    0.980   -0.377    0.000  2.970  0.022 
 H31 #13    H22 #11     2.896   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H32 #14    N2 #4       3.229   -0.028    0.065   -0.093    0.000  3.409  0.033 
 H32 #14    C1 #5       2.985    0.067    0.248   -0.182    0.000  3.563  0.029 
 H32 #14    C2 #6       3.145    0.014    0.149   -0.135    0.000  3.599  0.028 
 H32 #14    C5 #9       2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H32 #14    H21 #10     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H33 #15    N2 #4       2.824    0.099    0.323   -0.223    0.000  3.409  0.033 
 H33 #15    C1 #5       2.732    0.332    0.653   -0.322    0.000  3.563  0.029 
 H33 #15    C2 #6       3.227   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H33 #15    C5 #9       2.629    0.610    1.039   -0.428    0.000  3.599  0.028 
 H41 #16    C1 #5       3.332   -0.022    0.067   -0.089    0.000  3.563  0.029 
 H41 #16    C5 #9       2.507    1.045    1.624   -0.579    0.000  3.599  0.028 
 H42 #17    P1 #1       3.180   -0.038    0.168   -0.206    0.000  3.449  0.061 
 H42 #17    C1 #5       2.973    0.074    0.261   -0.187    0.000  3.563  0.029 
 H42 #17    C5 #9       3.009    0.068    0.248   -0.180    0.000  3.599  0.028 
 H43 #18    P1 #1       2.781    0.313    0.804   -0.490    0.000  3.449  0.061 
 H43 #18    O1 #2       3.395   -0.034    0.031   -0.065    0.000  3.368  0.034 
 H43 #18    C1 #5       2.653    0.491    0.879   -0.388    0.000  3.563  0.029 
 H43 #18    C5 #9       3.319   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H51 #19    N1 #3       2.907    0.047    0.231   -0.185    0.000  3.409  0.033 
 H51 #19    C1 #5       2.747    0.307    0.617   -0.311    0.000  3.563  0.029 
 H51 #19    C3 #7       2.644    0.568    0.981   -0.413    0.000  3.599  0.028 
 H51 #19    C4 #8       3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H51 #19    H32 #14     2.133    0.573    0.939   -0.367    0.000  2.970  0.022 
 H51 #19    H33 #15     2.705   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H52 #20    C1 #5       3.369   -0.025    0.058   -0.083    0.000  3.563  0.029 
 H52 #20    C4 #8       2.536    0.924    1.463   -0.539    0.000  3.599  0.028 
 H52 #20    H41 #16     2.281    0.243    0.482   -0.239    0.000  2.970  0.022 
 H52 #20    H42 #17     2.809   -0.018    0.044   -0.062    0.000  2.970  0.022 
 H53 #21    N1 #3       3.321   -0.032    0.046   -0.078    0.000  3.409  0.033 
 H53 #21    C1 #5       3.051    0.035    0.193   -0.158    0.000  3.563  0.029 
 H53 #21    C3 #7       2.823    0.231    0.502   -0.271    0.000  3.599  0.028 
 H53 #21    C4 #8       2.976    0.088    0.282   -0.193    0.000  3.599  0.028 
 H53 #21    H32 #14     2.852   -0.020    0.036   -0.056    0.000  2.970  0.022 
 H53 #21    H33 #15     2.158    0.499    0.839   -0.340    0.000  2.970  0.022 
 H53 #21    H41 #16     2.752   -0.015    0.056   -0.071    0.000  2.970  0.022 
 O1A #22    N1 #3       4.073   -0.054    0.018   -0.072   47.822  3.650  0.074 
 O1A #22    N2 #4       3.099    0.119    0.548   -0.429   62.610  3.650  0.074 
 O1A #22    C4 #8       2.614    2.892    4.421   -1.529  -57.959  3.795  0.069 
 O1A #22    H41 #16     3.648   -0.029    0.012   -0.041    0.000  3.368  0.034 
 O1A #22    H42 #17     2.350    1.262    1.966   -0.704    0.000  3.368  0.034 
 O1A #22    H43 #18     2.335    1.351    2.084   -0.733    0.000  3.368  0.034 
 C1A #23    N1 #3       3.541   -0.052    0.162   -0.215  -34.204  3.791  0.069 
 C1A #23    N2 #4       4.079   -0.058    0.027   -0.085  -29.748  3.791  0.069 
 C1A #23    C2 #6       3.339    0.095    0.476   -0.381   28.386  3.914  0.068 
 C1A #23    H22 #11     3.776   -0.026    0.014   -0.039    0.000  3.563  0.029 
 C1A #23    H23 #12     2.484    1.062    1.653   -0.590    0.000  3.563  0.029 
 N1A #24    O1 #2       4.073   -0.054    0.018   -0.072   47.822  3.650  0.074 
 N1A #24    N1 #3       4.083   -0.054    0.019   -0.073   55.812  3.679  0.072 
 N1A #24    N2 #4       4.229   -0.046    0.012   -0.058   53.898  3.679  0.072 
 N1A #24    C1 #5       3.541   -0.052    0.162   -0.215  -34.204  3.791  0.069 
 N1A #24    C2 #6       4.191   -0.054    0.020   -0.074  -31.945  3.819  0.068 
 N1A #24    H23 #12     3.366   -0.033    0.039   -0.071    0.000  3.409  0.033 
 N1A #24    O1A #22     3.203    0.026    0.373   -0.347   60.614  3.650  0.074 
 N2A #25    O1 #2       3.099    0.119    0.548   -0.429   62.610  3.650  0.074 
 N2A #25    N1 #3       4.229   -0.046    0.012   -0.058   53.898  3.679  0.072 
 N2A #25    C1 #5       4.079   -0.058    0.027   -0.085  -29.748  3.791  0.069 
 N2A #25    C2 #6       3.526   -0.044    0.186   -0.230  -37.887  3.819  0.068 
 N2A #25    H23 #12     2.527    0.595    1.051   -0.456    0.000  3.409  0.033 
 N2A #25    O1A #22     3.786   -0.070    0.046   -0.116   51.400  3.650  0.074 
 C2A #26    P1 #1       3.062    0.831    1.973   -1.142   44.422  3.842  0.131 
 C2A #26    N1 #3       4.191   -0.054    0.020   -0.074  -31.945  3.819  0.068 
 C2A #26    N2 #4       3.526   -0.044    0.186   -0.230  -37.887  3.819  0.068 
 C2A #26    C1 #5       3.339    0.095    0.476   -0.381   28.386  3.914  0.068 
 C2A #26    C4 #8       3.815   -0.065    0.102   -0.167   20.589  3.938  0.068 
 C2A #26    C5 #9       4.308   -0.054    0.021   -0.075   18.258  3.938  0.068 
 C2A #26    H42 #17     3.169    0.007    0.136   -0.129    0.000  3.599  0.028 
 C2A #26    O1A #22     2.914    0.780    1.546   -0.765  -52.106  3.795  0.069 
 C2A #26    N2A #25     3.762   -0.068    0.083   -0.151  -26.654  3.819  0.068 
 C3A #27    P1 #1       4.260   -0.099    0.034   -0.133   32.075  3.842  0.131 
 C3A #27    N2A #25     2.986    0.590    1.263   -0.673  -33.471  3.819  0.068 
 C4A #28    P1 #1       3.061    0.837    1.983   -1.146   44.443  3.842  0.131 
 C4A #28    O1 #2       2.614    2.892    4.421   -1.529  -57.959  3.795  0.069 
 C4A #28    C2 #6       3.815   -0.065    0.102   -0.167   20.589  3.938  0.068 
 C4A #28    H22 #11     3.662   -0.028    0.022   -0.050    0.000  3.599  0.028 
 C4A #28    H23 #12     3.056    0.045    0.208   -0.163    0.000  3.599  0.028 
 C4A #28    O1A #22     4.010   -0.062    0.034   -0.096  -38.031  3.795  0.069 
 C4A #28    N1A #24     3.740   -0.067    0.089   -0.156  -26.805  3.819  0.068 
 C4A #28    C3A #27     4.398   -0.050    0.016   -0.066   17.888  3.938  0.068 
 C5A #29    P1 #1       4.248   -0.100    0.035   -0.136   32.166  3.842  0.131 
 C5A #29    C2 #6       4.308   -0.054    0.021   -0.075   18.258  3.938  0.068 
 C5A #29    H23 #12     3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 C5A #29    N1A #24     3.049    0.419    1.007   -0.588  -32.783  3.819  0.068 
 C5A #29    C2A #26     4.527   -0.043    0.011   -0.054   17.384  3.938  0.068 
 C5A #29    C3A #27     2.925    1.195    2.124   -0.929   26.744  3.938  0.068 
 H21A #30   C1A #23     3.368   -0.025    0.058   -0.083    0.000  3.563  0.029 
 H21A #30   C3A #27     2.523    0.977    1.534   -0.557    0.000  3.599  0.028 
 H22A #31   P1 #1       3.127   -0.024    0.206   -0.230    0.000  3.449  0.061 
 H22A #31   C1 #5       3.776   -0.026    0.014   -0.039    0.000  3.563  0.029 
 H22A #31   C4 #8       3.662   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H22A #31   H42 #17     2.827   -0.019    0.040   -0.060    0.000  2.970  0.022 
 H22A #31   O1A #22     2.454    0.772    1.306   -0.534    0.000  3.368  0.034 
 H22A #31   C1A #23     2.853    0.169    0.412   -0.244    0.000  3.563  0.029 
 H22A #31   C3A #27     3.007    0.070    0.250   -0.181    0.000  3.599  0.028 
 H23A #32   P1 #1       2.794    0.288    0.763   -0.476    0.000  3.449  0.061 
 H23A #32   N1 #3       3.366   -0.033    0.039   -0.071    0.000  3.409  0.033 
 H23A #32   N2 #4       2.527    0.595    1.051   -0.456    0.000  3.409  0.033 
 H23A #32   C1 #5       2.484    1.062    1.653   -0.591    0.000  3.563  0.029 
 H23A #32   C4 #8       3.056    0.045    0.208   -0.163    0.000  3.599  0.028 
 H23A #32   C5 #9       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H23A #32   H42 #17     2.613    0.006    0.105   -0.099    0.000  2.970  0.022 
 H23A #32   H51 #19     3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H23A #32   O1A #22     2.847    0.063    0.269   -0.206    0.000  3.368  0.034 
 H23A #32   C1A #23     2.735    0.325    0.645   -0.319    0.000  3.563  0.029 
 H23A #32   C3A #27     3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H31A #33   C1A #23     3.381   -0.025    0.056   -0.081    0.000  3.563  0.029 
 H31A #33   C2A #26     2.484    1.154    1.768   -0.615    0.000  3.599  0.028 
 H31A #33   H21A #30    2.124    0.602    0.980   -0.377    0.000  2.970  0.022 
 H31A #33   H22A #31    2.896   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H32A #34   C1A #23     2.985    0.067    0.248   -0.182    0.000  3.563  0.029 
 H32A #34   N2A #25     3.229   -0.028    0.065   -0.093    0.000  3.409  0.033 
 H32A #34   C2A #26     3.145    0.014    0.149   -0.135    0.000  3.599  0.028 
 H32A #34   C5A #29     2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H32A #34   H21A #30    3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H33A #35   C1A #23     2.732    0.332    0.653   -0.322    0.000  3.563  0.029 
 H33A #35   N2A #25     2.824    0.099    0.322   -0.223    0.000  3.409  0.033 
 H33A #35   C2A #26     3.227   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H33A #35   C5A #29     2.629    0.610    1.039   -0.428    0.000  3.599  0.028 
 H41A #36   O1 #2       3.648   -0.029    0.012   -0.041    0.000  3.368  0.034 
 H41A #36   C1A #23     3.332   -0.022    0.067   -0.089    0.000  3.563  0.029 
 H41A #36   C5A #29     2.507    1.045    1.624   -0.579    0.000  3.599  0.028 
 H42A #37   P1 #1       3.180   -0.038    0.168   -0.206    0.000  3.449  0.061 
 H42A #37   O1 #2       2.350    1.262    1.965   -0.704    0.000  3.368  0.034 
 H42A #37   C2 #6       3.169    0.007    0.136   -0.129    0.000  3.599  0.028 
 H42A #37   H22 #11     2.827   -0.019    0.040   -0.060    0.000  2.970  0.022 
 H42A #37   H23 #12     2.613    0.006    0.105   -0.099    0.000  2.970  0.022 
 H42A #37   C1A #23     2.973    0.074    0.261   -0.187    0.000  3.563  0.029 
 H42A #37   C5A #29     3.009    0.068    0.248   -0.180    0.000  3.599  0.028 
 H43A #38   P1 #1       2.781    0.313    0.804   -0.490    0.000  3.449  0.061 
 H43A #38   O1 #2       2.335    1.351    2.084   -0.733    0.000  3.368  0.034 
 H43A #38   O1A #22     3.395   -0.034    0.031   -0.065    0.000  3.368  0.034 
 H43A #38   C1A #23     2.653    0.491    0.879   -0.388    0.000  3.563  0.029 
 H43A #38   C5A #29     3.319   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H51A #39   H23 #12     3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H51A #39   C1A #23     2.747    0.307    0.617   -0.311    0.000  3.563  0.029 
 H51A #39   N1A #24     2.907    0.047    0.231   -0.185    0.000  3.409  0.033 
 H51A #39   C3A #27     2.644    0.568    0.981   -0.413    0.000  3.599  0.028 
 H51A #39   C4A #28     3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H51A #39   H32A #34    2.133    0.573    0.939   -0.367    0.000  2.970  0.022 
 H51A #39   H33A #35    2.705   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H52A #40   C1A #23     3.369   -0.025    0.058   -0.083    0.000  3.563  0.029 
 H52A #40   C4A #28     2.536    0.924    1.463   -0.539    0.000  3.599  0.028 
 H52A #40   H41A #36    2.281    0.243    0.482   -0.239    0.000  2.970  0.022 
 H52A #40   H42A #37    2.809   -0.018    0.044   -0.062    0.000  2.970  0.022 
 H53A #41   C1A #23     3.051    0.035    0.193   -0.158    0.000  3.563  0.029 
 H53A #41   N1A #24     3.321   -0.032    0.046   -0.078    0.000  3.409  0.033 
 H53A #41   C3A #27     2.823    0.231    0.502   -0.271    0.000  3.599  0.028 
 H53A #41   C4A #28     2.976    0.088    0.282   -0.193    0.000  3.599  0.028 
 H53A #41   H32A #34    2.852   -0.020    0.036   -0.056    0.000  2.970  0.022 
 H53A #41   H33A #35    2.158    0.499    0.839   -0.340    0.000  2.970  0.022 
 H53A #41   H41A #36    2.752   -0.015    0.056   -0.071    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAGCOF

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         7    O2 #3        32    O3 #4        32
 N1 #5        43    C2 #6         3    C3 #7        20    C4 #8        20
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    C12 #15       1    H31 #16       5
 H32 #17       5    H4 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H121 #24      5
 H122 #25      5    H123 #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O=CN   O2 #3       O2S    O3 #4       O2S 
 N1 #5       NSO2   C2 #6       C=ON   C3 #7       CR4R   C4 #8       CR4R
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C12 #15     CR     H31 #16     HC  
 H32 #17     HC     H4 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H121 #24    HC  
 H122 #25    HC     H123 #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    O1 #2     -0.570    O2 #3     -0.650    O3 #4     -0.650
 N1 #5     -0.681    C2 #6      0.753    C3 #7      0.053    C4 #8      0.415
 C5 #9     -0.108    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    C12 #15    0.105    H31 #16    0.000
 H32 #17    0.000    H4 #18     0.000    H6 #19     0.150    H7 #20     0.150
 H8 #21     0.150    H9 #22     0.150    H10 #23    0.150    H121 #24   0.000
 H122 #25   0.000    H123 #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C12 #15    0.000    H31 #16    0.000
 H32 #17    0.000    H4 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H121 #24   0.000
 H122 #25   0.000    H123 #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -87.57240
 
 Bond Stretching          3.94812
 Angle Bending            7.67603
 Out-of-Plane Bending     0.00629
 Stretch-Bend            -2.97236
 Bond Torsion
     Rotatable Bonds     -0.59205
     Ring Bonds           4.53952
     Total Torsion        3.94747
 Nonbonded
     vdW Repulsion       39.43894
     vdW Attraction     -23.94019
     Net vdW             15.49874
 Electrostatic         -115.67670
 
     RMS gradient =  3.23E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O2 #3         18   32     0      1.447    1.450   -0.003     0.006    10.748
 S1 #1      O3 #4         18   32     0      1.449    1.450   -0.001     0.002    10.748
 S1 #1      N1 #5         18   43     0      1.666    1.710   -0.044     0.505     3.301
 S1 #1      C12 #15       18    1     0      1.782    1.772    0.010     0.021     3.258
 O1 #2      C2 #6          7    3     0      1.208    1.222   -0.014     0.190    12.950
 N1 #5      C2 #6         43    3     0      1.401    1.420   -0.019     0.132     4.928
 N1 #5      C4 #8         43   20     0      1.495    1.487    0.008     0.019     3.737
 C2 #6      C3 #7          3   20     0      1.544    1.530    0.014     0.047     3.298
 C3 #7      C4 #8         20   20     0      1.549    1.526    0.023     0.137     3.663
 C3 #7      H31 #16       20    5     0      1.093    1.093    0.000     0.000     4.852
 C3 #7      H32 #17       20    5     0      1.092    1.093   -0.001     0.000     4.852
 C4 #8      C5 #9         20   37     0      1.587    1.516    0.071     1.190     3.740
 C4 #8      H4 #18        20    5     0      1.101    1.093    0.008     0.021     4.852
 C5 #9      C6 #10        37   37     0      1.412    1.374    0.038     0.536     5.573
 C5 #9      C10 #14       37   37     0      1.409    1.374    0.035     0.462     5.573
 C6 #10     C7 #11        37   37     0      1.398    1.374    0.024     0.225     5.573
 C6 #10     H6 #19        37    5     0      1.089    1.084    0.005     0.010     5.306
 C7 #11     C8 #12        37   37     0      1.389    1.374    0.015     0.093     5.573
 C7 #11     H7 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #12     C9 #13        37   37     0      1.390    1.374    0.016     0.097     5.573
 C8 #12     H8 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #13     C10 #14       37   37     0      1.399    1.374    0.025     0.232     5.573
 C9 #13     H9 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #14    H10 #23       37    5     0      1.089    1.084    0.005     0.009     5.306
 C12 #15    H121 #24       1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #15    H122 #25       1    5     0      1.090    1.093   -0.003     0.003     4.766
 C12 #15    H123 #26       1    5     0      1.092    1.093   -0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.9481


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     120.447    120.924     -0.477      0.008      1.569
 O2   S1 #1      N1    32   18   43    0     108.007    108.548     -0.541      0.010      1.569
 O2   S1 #1      C12   32   18    1    0     109.236    107.066      2.170      0.147      1.446
 O3   S1 #1      N1    32   18   43    0     107.288    108.548     -1.260      0.055      1.569
 O3   S1 #1      C12   32   18    1    0     107.475    107.066      0.409      0.005      1.446
 N1   S1 #1      C12   43   18    1    0     103.013     98.014      4.999      0.766      1.449
 S1   N1 #5      C2    18   43    3    0     121.749    121.488      0.261      0.002      1.011
 S1   N1 #5      C4    18   43   20    0     125.568    123.768      1.800      0.067      0.961
 C2   N1 #5      C4     3   43   20    4      92.465     93.575     -1.110      0.036      1.327
 O1   C2 #6      N1     7    3   43    0     129.403    124.549      4.854      0.580      1.163
 O1   C2 #6      C3     7    3   20    0     138.380    129.492      8.888      1.158      0.713
 N1   C2 #6      C3    43    3   20    4      92.210     90.526      1.684      0.085      1.384
 C2   C3 #7      C4     3   20   20    4      85.139     88.961     -3.822      0.501      1.524
 C2   C3 #7      H31    3   20    5    0     113.106    112.989      0.117      0.000      0.624
 C2   C3 #7      H32    3   20    5    0     114.370    112.989      1.381      0.026      0.624
 C4   C3 #7      H31   20   20    5    0     116.646    113.940      2.706      0.089      0.564
 C4   C3 #7      H32   20   20    5    0     115.223    113.940      1.283      0.020      0.564
 H31  C3 #7      H32    5   20    5    0     110.393    109.107      1.286      0.016      0.439
 N1   C4 #8      C3    43   20   20    4      88.489     92.879     -4.390      0.562      1.290
 N1   C4 #8      C5    43   20   37    0     118.182    117.365      0.817      0.014      0.954
 N1   C4 #8      H4    43   20    5    0     109.951    111.686     -1.735      0.044      0.655
 C3   C4 #8      C5    20   20   37    0     116.628    119.709     -3.081      0.177      0.833
 C3   C4 #8      H4    20   20    5    0     111.364    113.940     -2.576      0.084      0.564
 C5   C4 #8      H4    37   20    5    0     110.525    115.670     -5.145      0.332      0.552
 C4   C5 #9      C6    20   37   37    0     120.767    129.614     -8.847      1.355      0.744
 C4   C5 #9      C10   20   37   37    0     123.276    129.614     -6.338      0.684      0.744
 C6   C5 #9      C10   37   37   37    0     115.957    119.977     -4.020      0.244      0.669
 C5   C6 #10     C7    37   37   37    0     122.270    119.977      2.293      0.076      0.669
 C5   C6 #10     H6    37   37    5    0     119.386    120.571     -1.185      0.017      0.563
 C7   C6 #10     H6    37   37    5    0     118.344    120.571     -2.227      0.062      0.563
 C6   C7 #11     C8    37   37   37    0     119.944    119.977     -0.033      0.000      0.669
 C6   C7 #11     H7    37   37    5    0     120.052    120.571     -0.519      0.003      0.563
 C8   C7 #11     H7    37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C7   C8 #12     C9    37   37   37    0     119.569    119.977     -0.408      0.002      0.669
 C7   C8 #12     H8    37   37    5    0     120.270    120.571     -0.301      0.001      0.563
 C9   C8 #12     H8    37   37    5    0     120.159    120.571     -0.412      0.002      0.563
 C8   C9 #13     C10   37   37   37    0     120.086    119.977      0.109      0.000      0.669
 C8   C9 #13     H9    37   37    5    0     120.108    120.571     -0.463      0.003      0.563
 C10  C9 #13     H9    37   37    5    0     119.805    120.571     -0.766      0.007      0.563
 C5   C10 #14    C9    37   37   37    0     122.173    119.977      2.196      0.070      0.669
 C5   C10 #14    H10   37   37    5    0     119.691    120.571     -0.880      0.010      0.563
 C9   C10 #14    H10   37   37    5    0     118.133    120.571     -2.438      0.075      0.563
 S1   C12 #15    H121  18    1    5    0     107.655    106.855      0.800      0.009      0.663
 S1   C12 #15    H122  18    1    5    0     109.829    106.855      2.974      0.126      0.663
 S1   C12 #15    H123  18    1    5    0     108.885    106.855      2.030      0.059      0.663
 H121 C12 #15    H122   5    1    5    0     109.384    108.836      0.548      0.003      0.516
 H121 C12 #15    H123   5    1    5    0     109.624    108.836      0.788      0.007      0.516
 H122 C12 #15    H123   5    1    5    0     111.386    108.836      2.550      0.072      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.6760


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     120.447     -0.477     -0.003      0.001      0.404
 O3   S1 #1      O2    32   18   32    0     120.447     -0.477     -0.001      0.001      0.404
 O2   S1 #1      N1    32   18   43    0     108.007     -0.541     -0.003      0.001      0.384
 N1   S1 #1      O2    43   18   32    0     108.007     -0.541     -0.044      0.017      0.281
 O2   S1 #1      C12   32   18    1    0     109.236      2.170     -0.003     -0.006      0.390
 C12  S1 #1      O2     1   18   32    0     109.236      2.170      0.010     -0.005     -0.091
 O3   S1 #1      N1    32   18   43    0     107.288     -1.260     -0.001      0.002      0.384
 N1   S1 #1      O3    43   18   32    0     107.288     -1.260     -0.044      0.039      0.281
 O3   S1 #1      C12   32   18    1    0     107.475      0.409     -0.001     -0.001      0.390
 C12  S1 #1      O3     1   18   32    0     107.475      0.409      0.010     -0.001     -0.091
 N1   S1 #1      C12   43   18    1    0     103.013      4.999     -0.044     -0.336      0.607
 C12  S1 #1      N1     1   18   43    0     103.013      4.999      0.010     -0.001     -0.008
 S1   N1 #5      C2    18   43    3    0     121.749      0.261     -0.044     -0.014      0.500
 C2   N1 #5      S1     3   43   18    0     121.749      0.261     -0.019     -0.004      0.300
 S1   N1 #5      C4    18   43   20    0     125.568      1.800     -0.044     -0.100      0.500
 C4   N1 #5      S1    20   43   18    0     125.568      1.800      0.008      0.012      0.300
 C2   N1 #5      C4     3   43   20    4      92.465     -1.110     -0.019      0.016      0.300
 C4   N1 #5      C2    20   43    3    4      92.465     -1.110      0.008     -0.007      0.300
 O1   C2 #6      N1     7    3   43    0     129.403      4.854     -0.014     -0.052      0.300
 N1   C2 #6      O1    43    3    7    0     129.403      4.854     -0.019     -0.069      0.300
 O1   C2 #6      C3     7    3   20    0     138.380      8.888     -0.014     -0.272      0.865
 C3   C2 #6      O1    20    3    7    0     138.380      8.888      0.014     -0.058     -0.181
 N1   C2 #6      C3    43    3   20    4      92.210      1.684     -0.019     -0.024      0.300
 C3   C2 #6      N1    20    3   43    4      92.210      1.684      0.014      0.018      0.300
 C2   C3 #7      C4     3   20   20    4      85.139     -3.822      0.014     -0.083      0.607
 C4   C3 #7      C2    20   20    3    4      85.139     -3.822      0.023     -0.098      0.437
 C2   C3 #7      H31    3   20    5    0     113.106      0.117      0.014      0.000     -0.049
 H31  C3 #7      C2     5   20    3    0     113.106      0.117      0.000      0.000      0.171
 C2   C3 #7      H32    3   20    5    0     114.370      1.381      0.014     -0.002     -0.049
 H32  C3 #7      C2     5   20    3    0     114.370      1.381     -0.001      0.000      0.171
 C4   C3 #7      H31   20   20    5    0     116.646      2.706      0.023      0.013      0.079
 H31  C3 #7      C4     5   20   20    0     116.646      2.706      0.000      0.000      0.101
 C4   C3 #7      H32   20   20    5    0     115.223      1.283      0.023      0.006      0.079
 H32  C3 #7      C4     5   20   20    0     115.223      1.283     -0.001      0.000      0.101
 H31  C3 #7      H32    5   20    5    0     110.393      1.286      0.000      0.000      0.182
 H32  C3 #7      H31    5   20    5    0     110.393      1.286     -0.001      0.000      0.182
 N1   C4 #8      C3    43   20   20    4      88.489     -4.390      0.008     -0.028      0.300
 C3   C4 #8      N1    20   20   43    4      88.489     -4.390      0.023     -0.077      0.300
 N1   C4 #8      C5    43   20   37    0     118.182      0.817      0.008      0.005      0.300
 C5   C4 #8      N1    37   20   43    0     118.182      0.817      0.071      0.044      0.300
 N1   C4 #8      H4    43   20    5    0     109.951     -1.735      0.008     -0.011      0.300
 H4   C4 #8      N1     5   20   43    0     109.951     -1.735      0.008     -0.003      0.100
 C3   C4 #8      C5    20   20   37    0     116.628     -3.081      0.023     -0.054      0.300
 C5   C4 #8      C3    37   20   20    0     116.628     -3.081      0.071     -0.166      0.300
 C3   C4 #8      H4    20   20    5    0     111.364     -2.576      0.023     -0.012      0.079
 H4   C4 #8      C3     5   20   20    0     111.364     -2.576      0.008     -0.005      0.101
 C5   C4 #8      H4    37   20    5    0     110.525     -5.145      0.071     -0.277      0.300
 H4   C4 #8      C5     5   20   37    0     110.525     -5.145      0.008     -0.010      0.100
 C4   C5 #9      C6    20   37   37    0     120.767     -8.847      0.071     -0.476      0.300
 C6   C5 #9      C4    37   37   20    0     120.767     -8.847      0.038     -0.253      0.300
 C4   C5 #9      C10   20   37   37    0     123.276     -6.338      0.071     -0.341      0.300
 C10  C5 #9      C4    37   37   20    0     123.276     -6.338      0.035     -0.168      0.300
 C6   C5 #9      C10   37   37   37    0     115.957     -4.020      0.038      0.158     -0.411
 C10  C5 #9      C6    37   37   37    0     115.957     -4.020      0.035      0.146     -0.411
 C5   C6 #10     C7    37   37   37    0     122.270      2.293      0.038     -0.090     -0.411
 C7   C6 #10     C5    37   37   37    0     122.270      2.293      0.024     -0.057     -0.411
 C5   C6 #10     H6    37   37    5    0     119.386     -1.185      0.038     -0.028      0.250
 H6   C6 #10     C5     5   37   37    0     119.386     -1.185      0.005     -0.004      0.279
 C7   C6 #10     H6    37   37    5    0     118.344     -2.227      0.024     -0.034      0.250
 H6   C6 #10     C7     5   37   37    0     118.344     -2.227      0.005     -0.008      0.279
 C6   C7 #11     C8    37   37   37    0     119.944     -0.033      0.024      0.001     -0.411
 C8   C7 #11     C6    37   37   37    0     119.944     -0.033      0.015      0.001     -0.411
 C6   C7 #11     H7    37   37    5    0     120.052     -0.519      0.024     -0.008      0.250
 H7   C7 #11     C6     5   37   37    0     120.052     -0.519      0.003     -0.001      0.279
 C8   C7 #11     H7    37   37    5    0     120.003     -0.568      0.015     -0.006      0.250
 H7   C7 #11     C8     5   37   37    0     120.003     -0.568      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     119.569     -0.408      0.015      0.007     -0.411
 C9   C8 #12     C7    37   37   37    0     119.569     -0.408      0.016      0.007     -0.411
 C7   C8 #12     H8    37   37    5    0     120.270     -0.301      0.015     -0.003      0.250
 H8   C8 #12     C7     5   37   37    0     120.270     -0.301      0.003     -0.001      0.279
 C9   C8 #12     H8    37   37    5    0     120.159     -0.412      0.016     -0.004      0.250
 H8   C8 #12     C9     5   37   37    0     120.159     -0.412      0.003     -0.001      0.279
 C8   C9 #13     C10   37   37   37    0     120.086      0.109      0.016     -0.002     -0.411
 C10  C9 #13     C8    37   37   37    0     120.086      0.109      0.025     -0.003     -0.411
 C8   C9 #13     H9    37   37    5    0     120.108     -0.463      0.016     -0.005      0.250
 H9   C9 #13     C8     5   37   37    0     120.108     -0.463      0.003     -0.001      0.279
 C10  C9 #13     H9    37   37    5    0     119.805     -0.766      0.025     -0.012      0.250
 H9   C9 #13     C10    5   37   37    0     119.805     -0.766      0.003     -0.002      0.279
 C5   C10 #14    C9    37   37   37    0     122.173      2.196      0.035     -0.080     -0.411
 C9   C10 #14    C5    37   37   37    0     122.173      2.196      0.025     -0.056     -0.411
 C5   C10 #14    H10   37   37    5    0     119.691     -0.880      0.035     -0.019      0.250
 H10  C10 #14    C5     5   37   37    0     119.691     -0.880      0.005     -0.003      0.279
 C9   C10 #14    H10   37   37    5    0     118.133     -2.438      0.025     -0.038      0.250
 H10  C10 #14    C9     5   37   37    0     118.133     -2.438      0.005     -0.008      0.279
 S1   C12 #15    H121  18    1    5    0     107.655      0.800      0.010      0.004      0.218
 H121 C12 #15    S1     5    1   18    0     107.655      0.800      0.000      0.000      0.121
 S1   C12 #15    H122  18    1    5    0     109.829      2.974      0.010      0.016      0.218
 H122 C12 #15    S1     5    1   18    0     109.829      2.974     -0.003     -0.003      0.121
 S1   C12 #15    H123  18    1    5    0     108.885      2.030      0.010      0.011      0.218
 H123 C12 #15    S1     5    1   18    0     108.885      2.030     -0.001     -0.001      0.121
 H121 C12 #15    H122   5    1    5    0     109.384      0.548      0.000      0.000      0.115
 H122 C12 #15    H121   5    1    5    0     109.384      0.548     -0.003      0.000      0.115
 H121 C12 #15    H123   5    1    5    0     109.624      0.788      0.000      0.000      0.115
 H123 C12 #15    H121   5    1    5    0     109.624      0.788     -0.001      0.000      0.115
 H122 C12 #15    H123   5    1    5    0     111.386      2.550     -0.003     -0.002      0.115
 H123 C12 #15    H122   5    1    5    0     111.386      2.550     -0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.9724


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C2   C4 #8         18 43  3 20        44.607       0.000      0.000
 S1   N1   C4   C2 #6         18 43 20  3       -47.234       0.000      0.000
 C2   N1   C4   S1 #1          3 43 20 18        36.706       0.000      0.000
 O1   C2   N1   C3 #7          7  3 43 20        -0.812       0.002      0.129
 O1   C2   C3   N1 #5          7  3 20 43         0.944       0.003      0.129
 N1   C2   C3   O1 #2         43  3 20  7        -0.628       0.001      0.129
 C4   C5   C6   C10 #14       20 37 37 37         0.144       0.000      0.035
 C4   C5   C10  C6 #10        20 37 37 37        -0.148       0.000      0.035
 C6   C5   C10  C4 #8         37 37 37 20         0.138       0.000      0.035
 C5   C6   C7   H6 #19        37 37 37  5        -0.199       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37         0.193       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37        -0.191       0.000      0.015
 C6   C7   C8   H7 #20        37 37 37  5        -0.259       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37         0.259       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37        -0.259       0.000      0.015
 C7   C8   C9   H8 #21        37 37 37  5        -0.384       0.000      0.015
 C7   C8   H8   C9 #13        37 37  5 37         0.387       0.000      0.015
 C9   C8   H8   C7 #11        37 37  5 37        -0.387       0.000      0.015
 C8   C9   C10  H9 #22        37 37 37  5        -0.389       0.000      0.015
 C8   C9   H9   C10 #14       37 37  5 37         0.389       0.000      0.015
 C10  C9   H9   C8 #12        37 37  5 37        -0.388       0.000      0.015
 C5   C10  C9   H10 #23       37 37 37  5         0.606       0.000      0.015
 C5   C10  H10  C9 #13        37 37  5 37        -0.590       0.000      0.015
 C9   C10  H10  C5 #9         37 37  5 37         0.582       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0063


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      C2 #6      O1       18  43   3   7     0      33.674     0.707  -0.880   5.091  -0.129
 S1   N1 #5      C2 #6      C3       18  43   3  20     0    -145.514     1.443   0.000   4.500   0.000
 S1   N1 #5      C4 #8      C3       18  43  20  20     0     142.845     0.203   0.000   0.000   0.297
 S1   N1 #5      C4 #8      C5       18  43  20  37     0     -97.517     0.205   0.000   0.000   0.297
 S1   N1 #5      C4 #8      H4       18  43  20   5     0      30.628     0.144   0.000   0.000   0.297
 O1   C2 #6      N1 #5      C4        7   3  43  20     0     169.014     0.163   0.000   4.500   0.000
 O1   C2 #6      C3 #7      C4        7   3  20  20     0    -169.212     0.000   0.000   0.000   0.000
 O1   C2 #6      C3 #7      H31       7   3  20   5     0      73.848    -0.016   0.000   0.000  -0.131
 O1   C2 #6      C3 #7      H32       7   3  20   5     0     -53.682    -0.004   0.000   0.000  -0.131
 O2   S1 #1      N1 #5      C2       32  18  43   3     0      49.691     0.685   0.653   0.254   0.000
 O2   S1 #1      N1 #5      C4       32  18  43  20     0     -70.619     0.026   0.000   0.000   0.350
 O2   S1 #1      C12 #15    H121     32  18   1   5     0      72.173     0.568   0.000   0.585   0.388
 O2   S1 #1      C12 #15    H122     32  18   1   5     0     -46.841     0.356   0.000   0.585   0.388
 O2   S1 #1      C12 #15    H123     32  18   1   5     0    -169.052     0.052   0.000   0.585   0.388
 O3   S1 #1      N1 #5      C2       32  18  43   3     0    -179.069     0.000   0.653   0.254   0.000
 O3   S1 #1      N1 #5      C4       32  18  43  20     0      60.622     0.000   0.000   0.000   0.350
 O3   S1 #1      C12 #15    H121     32  18   1   5     0     -60.090     0.440   0.000   0.585   0.388
 O3   S1 #1      C12 #15    H122     32  18   1   5     0    -179.104     0.000   0.000   0.585   0.388
 O3   S1 #1      C12 #15    H123     32  18   1   5     0      58.685     0.427   0.000   0.585   0.388
 N1   S1 #1      C12 #15    H121     43  18   1   5     0    -173.202    -0.002   0.000  -0.412   0.121
 N1   S1 #1      C12 #15    H122     43  18   1   5     0      67.784    -0.348   0.000  -0.412   0.121
 N1   S1 #1      C12 #15    H123     43  18   1   5     0     -54.426    -0.270   0.000  -0.412   0.121
 N1   C2 #6      C3 #7      C4       43   3  20  20     4       9.843    -0.281   0.000   0.000  -0.300
 N1   C2 #6      C3 #7      H31      43   3  20   5     0    -107.097    -0.267   0.000   0.000  -0.300
 N1   C2 #6      C3 #7      H32      43   3  20   5     0     125.373    -0.294   0.000   0.000  -0.300
 N1   C4 #8      C3 #7      C2       43  20  20   3     4      -9.212     0.000   0.000   0.000   0.000
 N1   C4 #8      C3 #7      H31      43  20  20   5     0     104.239     0.168   0.000   0.000   0.200
 N1   C4 #8      C3 #7      H32      43  20  20   5     0    -123.902     0.198   0.000   0.000   0.200
 N1   C4 #8      C5 #9      C6       43  20  37  37     0    -167.307     0.000   0.000   0.000   0.000
 N1   C4 #8      C5 #9      C10      43  20  37  37     0      12.866     0.000   0.000   0.000   0.000
 C2   N1 #5      S1 #1      C12       3  43  18   1     0     -65.820    -2.536  -0.392  -2.724   0.312
 C2   N1 #5      C4 #8      C3        3  43  20  20     4      10.136     0.277   0.000   0.000   0.297
 C2   N1 #5      C4 #8      C5        3  43  20  37     0     129.774     0.278   0.000   0.000   0.297
 C2   N1 #5      C4 #8      H4        3  43  20   5     0    -102.081     0.236   0.000   0.000   0.297
 C2   C3 #7      C4 #8      C5        3  20  20  37     0    -130.227     0.186   0.000   0.000   0.200
 C2   C3 #7      C4 #8      H4        3  20  20   5     0     101.655     0.065   0.000   0.000   0.083
 C3   C2 #6      N1 #5      C4       20   3  43  20     4     -10.174     0.112   0.000   3.600   0.000
 C3   C4 #8      C5 #9      C6       20  20  37  37     0     -63.705     0.000   0.000   0.000   0.000
 C3   C4 #8      C5 #9      C10      20  20  37  37     0     116.467     0.000   0.000   0.000   0.000
 C4   N1 #5      S1 #1      C12      20  43  18   1     0     173.870     0.009   0.000   0.000   0.350
 C4   C5 #9      C6 #10     C7       20  37  37  37     0     179.700     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       20  37  37   5     0      -0.529     0.001   0.000   7.000   0.000
 C4   C5 #9      C10 #14    C9       20  37  37  37     0    -179.775     0.000   0.000   7.000   0.000
 C4   C5 #9      C10 #14    H10      20  37  37   5     0       0.922     0.002   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H31      37  20  20   5     0     -16.776     0.164   0.000   0.000   0.200
 C5   C4 #8      C3 #7      H32      37  20  20   5     0     115.083     0.197   0.000   0.000   0.200
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.205     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H7       37  37  37   5     0     179.906     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     C8       37  37  37  37     0      -0.064     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     H9       37  37  37   5     0    -179.616     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H4       37  37  20   5     0      64.820     0.000   0.000   0.000   0.000
 C6   C5 #9      C10 #14    C9       37  37  37  37     0       0.389     0.000   0.000   7.000   0.000
 C6   C5 #9      C10 #14    H10      37  37  37   5     0    -178.913     0.003   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.146     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H8       37  37  37   5     0     179.701     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      C10      37  37  37  37     0      -0.460     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -0.214     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H9       37  37  37   5     0     179.336     0.001   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H6       37  37  37   5     0    -179.569     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H10      37  37  37   5     0     179.249     0.001   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H7       37  37  37   5     0    -179.555     0.000   0.000   7.000   0.000
 C10  C5 #9      C4 #8      H4       37  37  20   5     0    -115.008     0.000   0.000   0.000   0.000
 C10  C5 #9      C6 #10     H6       37  37  37   5     0     179.311     0.001   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H8       37  37  37   5     0    -179.770     0.000   0.000   7.000   0.000
 H31  C3 #7      C4 #8      H4        5  20  20   5     0    -144.894     0.268   0.000   0.000   0.424
 H32  C3 #7      C4 #8      H4        5  20  20   5     0     -13.034     0.377   0.000   0.000   0.424
 H6   C6 #10     C7 #11     H7        5  37  37   5     0       0.132     0.000   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H8   C8 #12     C9 #13     H9        5  37  37   5     0      -0.219     0.000   0.000   7.000   0.000
 H9   C9 #13     C10 #14    H10       5  37  37   5     0      -0.303     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.9475


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -100.770    15.499    39.439   -23.940  -115.677    -0.592

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.154    0.343    1.194   -0.851  -59.059  3.784  0.130 
 O2 #3      O1 #2       3.322   -0.057    0.181   -0.238   36.486  3.559  0.076 
 C2 #6      O2 #3       3.052    0.419    1.007   -0.588  -39.307  3.823  0.068 
 C2 #6      O3 #4       3.828   -0.068    0.067   -0.135  -31.442  3.823  0.068 
 C3 #7      S1 #1       3.668   -0.088    0.361   -0.450    4.732  3.968  0.135 
 C3 #7      O2 #3       3.980   -0.064    0.037   -0.101   -2.839  3.795  0.069 
 C4 #8      O1 #2       3.290    0.022    0.333   -0.310  -17.639  3.747  0.067 
 C4 #8      O2 #3       3.341    0.018    0.334   -0.317  -19.812  3.795  0.069 
 C4 #8      O3 #4       3.247    0.087    0.468   -0.381  -20.379  3.795  0.069 
 C5 #9      S1 #1       3.824   -0.099    0.321   -0.421   -9.255  4.100  0.133 
 C5 #9      O3 #4       3.705   -0.050    0.147   -0.197    6.208  3.955  0.064 
 C5 #9      C2 #6       3.426    0.160    0.587   -0.427   -5.829  4.095  0.067 
 C6 #10     N1 #5       3.928   -0.065    0.102   -0.167    6.399  4.055  0.068 
 C6 #10     C2 #6       4.461   -0.054    0.022   -0.076   -8.319  4.095  0.067 
 C6 #10     C3 #7       3.305    0.308    0.826   -0.518   -0.590  4.075  0.067 
 C7 #11     C3 #7       4.616   -0.046    0.013   -0.059   -0.566  4.075  0.067 
 C7 #11     C4 #8       3.912   -0.062    0.111   -0.174   -3.913  4.075  0.067 
 C8 #12     C4 #8       4.433   -0.054    0.022   -0.077   -4.611  4.075  0.067 
 C8 #12     C5 #9       2.846    3.313    4.964   -1.652    1.393  4.193  0.068 
 C9 #13     N1 #5       4.476   -0.052    0.019   -0.071    7.497  4.055  0.068 
 C9 #13     C4 #8       3.931   -0.063    0.105   -0.168   -3.894  4.075  0.067 
 C9 #13     C6 #10      2.773    4.266    6.211   -1.945    1.985  4.193  0.068 
 C10 #14    S1 #1       3.950   -0.126    0.214   -0.341  -16.598  4.100  0.133 
 C10 #14    O3 #4       3.456    0.031    0.341   -0.310    9.236  3.955  0.064 
 C10 #14    N1 #5       3.083    0.882    1.684   -0.802    8.125  4.055  0.068 
 C10 #14    C2 #6       4.113   -0.067    0.063   -0.130   -9.012  4.095  0.067 
 C10 #14    C3 #7       3.754   -0.041    0.186   -0.227   -0.520  4.075  0.067 
 C10 #14    C7 #11      2.777    4.217    6.147   -1.930    1.982  4.193  0.068 
 C12 #15    O1 #2       3.162    0.127    0.528   -0.401   -6.199  3.747  0.067 
 C12 #15    C2 #6       3.256    0.242    0.726   -0.484    5.970  3.961  0.068 
 C12 #15    C4 #8       4.161   -0.061    0.033   -0.094    2.582  3.938  0.068 
 H31 #16    O1 #2       3.079   -0.029    0.080   -0.109    0.000  3.280  0.036 
 H31 #16    N1 #5       2.812    0.221    0.497   -0.276    0.000  3.563  0.030 
 H31 #16    C5 #9       2.807    0.453    0.798   -0.344    0.000  3.793  0.025 
 H31 #16    C6 #10      3.238    0.034    0.171   -0.138    0.000  3.793  0.025 
 H31 #16    C10 #14     3.769   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H32 #17    O1 #2       3.014   -0.021    0.104   -0.125    0.000  3.280  0.036 
 H32 #17    N1 #5       2.960    0.084    0.283   -0.198    0.000  3.563  0.030 
 H32 #17    C5 #9       3.407   -0.005    0.093   -0.099    0.000  3.793  0.025 
 H32 #17    C6 #10      3.750   -0.025    0.028   -0.053    0.000  3.793  0.025 
 H4 #18     S1 #1       2.926    0.301    0.751   -0.450    0.000  3.643  0.054 
 H4 #18     O2 #3       3.039   -0.011    0.124   -0.135    0.000  3.368  0.034 
 H4 #18     O3 #4       3.303   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H4 #18     C2 #6       2.714    0.450    0.813   -0.363    0.000  3.633  0.027 
 H4 #18     C6 #10      2.956    0.223    0.471   -0.248    0.000  3.793  0.025 
 H4 #18     C10 #14     3.320    0.011    0.128   -0.117    0.000  3.793  0.025 
 H4 #18     H31 #16     3.099   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H4 #18     H32 #17     2.427    0.087    0.247   -0.160    0.000  2.970  0.022 
 H6 #19     C3 #7       3.164    0.008    0.138   -0.130    0.821  3.599  0.028 
 H6 #19     C4 #8       2.789    0.276    0.569   -0.293    5.460  3.599  0.028 
 H6 #19     C8 #12      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H6 #19     C9 #13      3.862   -0.024    0.019   -0.044   -1.910  3.793  0.025 
 H6 #19     C10 #14     3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H6 #19     H4 #18      2.907   -0.021    0.028   -0.050    0.000  2.970  0.022 
 H7 #20     C5 #9       3.439   -0.010    0.084   -0.093   -1.156  3.793  0.025 
 H7 #20     C9 #13      3.388   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H7 #20     C10 #14     3.864   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H7 #20     H6 #19      2.460    0.065    0.212   -0.147    2.233  2.970  0.022 
 H8 #21     C5 #9       3.932   -0.023    0.015   -0.039   -1.351  3.793  0.025 
 H8 #21     C6 #10      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #21     C10 #14     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #21     H7 #20      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H9 #22     C5 #9       3.434   -0.009    0.085   -0.094   -1.158  3.793  0.025 
 H9 #22     C6 #10      3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H9 #22     C7 #11      3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H9 #22     H8 #21      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H10 #23    S1 #1       3.297   -0.019    0.188   -0.208   19.833  3.643  0.054 
 H10 #23    O3 #4       2.725    0.168    0.441   -0.273  -11.669  3.368  0.034 
 H10 #23    N1 #5       2.730    0.345    0.679   -0.334  -12.206  3.563  0.030 
 H10 #23    C2 #6       3.906   -0.023    0.011   -0.034    9.485  3.633  0.027 
 H10 #23    C4 #8       2.845    0.204    0.462   -0.258    5.355  3.599  0.028 
 H10 #23    C6 #10      3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H10 #23    C7 #11      3.865   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H10 #23    C8 #12      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H10 #23    H9 #22      2.452    0.070    0.220   -0.150    2.239  2.970  0.022 
 H121 #24   O2 #3       2.964    0.009    0.167   -0.158    0.000  3.368  0.034 
 H121 #24   O3 #4       2.837    0.069    0.279   -0.210    0.000  3.368  0.034 
 H121 #24   N1 #5       3.642   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H122 #25   O1 #2       2.549    0.343    0.715   -0.371    0.000  3.280  0.036 
 H122 #25   O2 #3       2.812    0.087    0.309   -0.223    0.000  3.368  0.034 
 H122 #25   O3 #4       3.533   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H122 #25   N1 #5       2.968    0.079    0.274   -0.195    0.000  3.563  0.030 
 H122 #25   C2 #6       3.032    0.070    0.248   -0.178    0.000  3.633  0.027 
 H123 #26   O1 #2       3.470   -0.033    0.018   -0.050    0.000  3.280  0.036 
 H123 #26   O2 #3       3.539   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H123 #26   O3 #4       2.845    0.064    0.270   -0.206    0.000  3.368  0.034 
 H123 #26   N1 #5       2.837    0.191    0.452   -0.261    0.000  3.563  0.030 
 H123 #26   C2 #6       3.461   -0.025    0.051   -0.075    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAGLII

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    P1 #2        26    O1 #3         6    O2 #4         6
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     P1 #2       P      O1 #3       OPO    O2 #4       OPO 
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.211    P1 #2      0.413    O1 #3     -0.183    O2 #4     -0.183
 C1 #5      0.083    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10     0.083    H2 #11     0.150    H3 #12     0.150
 H4 #13     0.150    H5 #14     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    P1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     21.99812
 
 Bond Stretching          1.50003
 Angle Bending            7.14329
 Out-of-Plane Bending     0.00023
 Stretch-Bend            -0.69431
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           1.23129
     Total Torsion        1.23129
 Nonbonded
     vdW Repulsion       24.27987
     vdW Attraction     -12.06642
     Net vdW             12.21345
 Electrostatic            0.60415
 
     RMS gradient =  1.87E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     P1 #2         12   26     0      2.104    2.100    0.004     0.003     2.448
 P1 #2      O1 #3         26    6     0      1.643    1.618    0.025     0.226     5.481
 P1 #2      O2 #4         26    6     0      1.643    1.618    0.025     0.227     5.481
 O1 #3      C1 #5          6   37     0      1.367    1.376   -0.009     0.032     5.614
 O2 #4      C6 #10         6   37     0      1.367    1.376   -0.009     0.032     5.614
 C1 #5      C2 #6         37   37     0      1.379    1.374    0.005     0.009     5.573
 C1 #5      C6 #10        37   37     0      1.387    1.374    0.013     0.069     5.573
 C2 #6      C3 #7         37   37     0      1.398    1.374    0.024     0.221     5.573
 C2 #6      H2 #11        37    5     0      1.084    1.084    0.000     0.000     5.306
 C3 #7      C4 #8         37   37     0      1.408    1.374    0.034     0.439     5.573
 C3 #7      H3 #12        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #8      C5 #9         37   37     0      1.398    1.374    0.024     0.221     5.573
 C4 #8      H4 #13        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #9      C6 #10        37   37     0      1.379    1.374    0.005     0.009     5.573
 C5 #9      H5 #14        37    5     0      1.084    1.084    0.000     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     1.5000


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  P1 #2      O1    12   26    6    0      99.170     99.021      0.149      0.001      1.442
 CL1  P1 #2      O2    12   26    6    0      99.170     99.021      0.149      0.001      1.442
 O1   P1 #2      O2     6   26    6    0      95.366     97.935     -2.569      0.270      1.833
 P1   O1 #3      C1    26    6   37    0     109.915    116.692     -6.777      1.149      1.090
 P1   O2 #4      C6    26    6   37    0     109.915    116.692     -6.777      1.150      1.090
 O1   C1 #5      C2     6   37   37    0     125.874    116.495      9.379      1.744      0.968
 O1   C1 #5      C6     6   37   37    0     112.397    116.495     -4.098      0.367      0.968
 C2   C1 #5      C6    37   37   37    0     121.729    119.977      1.752      0.044      0.669
 C1   C2 #6      C3    37   37   37    0     117.529    119.977     -2.448      0.089      0.669
 C1   C2 #6      H2    37   37    5    0     121.184    120.571      0.613      0.005      0.563
 C3   C2 #6      H2    37   37    5    0     121.287    120.571      0.716      0.006      0.563
 C2   C3 #7      C4    37   37   37    0     120.742    119.977      0.765      0.009      0.669
 C2   C3 #7      H3    37   37    5    0     119.716    120.571     -0.855      0.009      0.563
 C4   C3 #7      H3    37   37    5    0     119.542    120.571     -1.029      0.013      0.563
 C3   C4 #8      C5    37   37   37    0     120.741    119.977      0.764      0.009      0.669
 C3   C4 #8      H4    37   37    5    0     119.543    120.571     -1.028      0.013      0.563
 C5   C4 #8      H4    37   37    5    0     119.716    120.571     -0.855      0.009      0.563
 C4   C5 #9      C6    37   37   37    0     117.529    119.977     -2.448      0.089      0.669
 C4   C5 #9      H5    37   37    5    0     121.287    120.571      0.716      0.006      0.563
 C6   C5 #9      H5    37   37    5    0     121.184    120.571      0.613      0.005      0.563
 O2   C6 #10     C1     6   37   37    0     112.397    116.495     -4.098      0.367      0.968
 O2   C6 #10     C5     6   37   37    0     125.874    116.495      9.379      1.744      0.968
 C1   C6 #10     C5    37   37   37    0     121.729    119.977      1.752      0.044      0.669

     TOTAL ANGLE STRAIN ENERGY =     7.1433


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  P1 #2      O1    12   26    6    0      99.170      0.149      0.004      0.000      0.250
 O1   P1 #2      CL1    6   26   12    0      99.170      0.149      0.025      0.002      0.250
 CL1  P1 #2      O2    12   26    6    0      99.170      0.149      0.004      0.000      0.250
 O2   P1 #2      CL1    6   26   12    0      99.170      0.149      0.025      0.002      0.250
 O1   P1 #2      O2     6   26    6    0      95.366     -2.569      0.025     -0.048      0.300
 O2   P1 #2      O1     6   26    6    0      95.366     -2.569      0.025     -0.048      0.300
 P1   O1 #3      C1    26    6   37    0     109.915     -6.777      0.025     -0.209      0.500
 C1   O1 #3      P1    37    6   26    0     109.915     -6.777     -0.009      0.045      0.300
 P1   O2 #4      C6    26    6   37    0     109.915     -6.777      0.025     -0.209      0.500
 C6   O2 #4      P1    37    6   26    0     109.915     -6.777     -0.009      0.045      0.300
 O1   C1 #5      C2     6   37   37    0     125.874      9.379     -0.009     -0.172      0.830
 C2   C1 #5      O1    37   37    6    0     125.874      9.379      0.005      0.038      0.339
 O1   C1 #5      C6     6   37   37    0     112.397     -4.098     -0.009      0.075      0.830
 C6   C1 #5      O1    37   37    6    0     112.397     -4.098      0.013     -0.046      0.339
 C2   C1 #5      C6    37   37   37    0     121.729      1.752      0.005     -0.009     -0.411
 C6   C1 #5      C2    37   37   37    0     121.729      1.752      0.013     -0.024     -0.411
 C1   C2 #6      C3    37   37   37    0     117.529     -2.448      0.005      0.012     -0.411
 C3   C2 #6      C1    37   37   37    0     117.529     -2.448      0.024      0.061     -0.411
 C1   C2 #6      H2    37   37    5    0     121.184      0.613      0.005      0.002      0.250
 H2   C2 #6      C1     5   37   37    0     121.184      0.613      0.000      0.000      0.279
 C3   C2 #6      H2    37   37    5    0     121.287      0.716      0.024      0.011      0.250
 H2   C2 #6      C3     5   37   37    0     121.287      0.716      0.000      0.000      0.279
 C2   C3 #7      C4    37   37   37    0     120.742      0.765      0.024     -0.019     -0.411
 C4   C3 #7      C2    37   37   37    0     120.742      0.765      0.034     -0.027     -0.411
 C2   C3 #7      H3    37   37    5    0     119.716     -0.855      0.024     -0.013      0.250
 H3   C3 #7      C2     5   37   37    0     119.716     -0.855      0.004     -0.002      0.279
 C4   C3 #7      H3    37   37    5    0     119.542     -1.029      0.034     -0.022      0.250
 H3   C3 #7      C4     5   37   37    0     119.542     -1.029      0.004     -0.003      0.279
 C3   C4 #8      C5    37   37   37    0     120.741      0.764      0.034     -0.027     -0.411
 C5   C4 #8      C3    37   37   37    0     120.741      0.764      0.024     -0.019     -0.411
 C3   C4 #8      H4    37   37    5    0     119.543     -1.028      0.034     -0.022      0.250
 H4   C4 #8      C3     5   37   37    0     119.543     -1.028      0.004     -0.003      0.279
 C5   C4 #8      H4    37   37    5    0     119.716     -0.855      0.024     -0.013      0.250
 H4   C4 #8      C5     5   37   37    0     119.716     -0.855      0.004     -0.002      0.279
 C4   C5 #9      C6    37   37   37    0     117.529     -2.448      0.024      0.061     -0.411
 C6   C5 #9      C4    37   37   37    0     117.529     -2.448      0.005      0.012     -0.411
 C4   C5 #9      H5    37   37    5    0     121.287      0.716      0.024      0.011      0.250
 H5   C5 #9      C4     5   37   37    0     121.287      0.716      0.000      0.000      0.279
 C6   C5 #9      H5    37   37    5    0     121.184      0.613      0.005      0.002      0.250
 H5   C5 #9      C6     5   37   37    0     121.184      0.613      0.000      0.000      0.279
 O2   C6 #10     C1     6   37   37    0     112.397     -4.098     -0.009      0.075      0.830
 C1   C6 #10     O2    37   37    6    0     112.397     -4.098      0.013     -0.046      0.339
 O2   C6 #10     C5     6   37   37    0     125.874      9.379     -0.009     -0.172      0.830
 C5   C6 #10     O2    37   37    6    0     125.874      9.379      0.005      0.038      0.339
 C1   C6 #10     C5    37   37   37    0     121.729      1.752      0.013     -0.024     -0.411
 C5   C6 #10     C1    37   37   37    0     121.729      1.752      0.005     -0.009     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6943


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  P1   O1   O2 #4         12 26  6  6       -78.477       0.000      0.000
 CL1  P1   O2   O1 #3         12 26  6  6        78.477       0.000      0.000
 O1   P1   O2   CL1 #1         6 26  6 12       -76.308       0.000      0.000
 O1   C1   C2   C6 #10         6 37 37 37        -0.159       0.000      0.048
 O1   C1   C6   C2 #6          6 37 37 37         0.140       0.000      0.048
 C2   C1   C6   O1 #3         37 37 37  6        -0.152       0.000      0.048
 C1   C2   C3   H2 #11        37 37 37  5         0.146       0.000      0.015
 C1   C2   H2   C3 #7         37 37  5 37        -0.152       0.000      0.015
 C3   C2   H2   C1 #5         37 37  5 37         0.152       0.000      0.015
 C2   C3   C4   H3 #12        37 37 37  5         0.142       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37        -0.140       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37         0.140       0.000      0.015
 C3   C4   C5   H4 #13        37 37 37  5         0.141       0.000      0.015
 C3   C4   H4   C5 #9         37 37  5 37        -0.140       0.000      0.015
 C5   C4   H4   C3 #7         37 37  5 37         0.140       0.000      0.015
 C4   C5   C6   H5 #14        37 37 37  5         0.146       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37        -0.151       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37         0.151       0.000      0.015
 O2   C6   C1   C5 #9          6 37 37 37        -0.139       0.000      0.048
 O2   C6   C5   C1 #5          6 37 37 37         0.159       0.000      0.048
 C1   C6   C5   O2 #4         37 37 37  6        -0.151       0.000      0.048

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0002


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  P1 #2      O1 #3      C1       12  26   6  37     0     101.192     0.269   0.000   0.000   0.346
 CL1  P1 #2      O2 #4      C6       12  26   6  37     0    -101.192     0.269   0.000   0.000   0.346
 P1   O1 #3      C1 #5      C2       26   6  37  37     0     179.459     0.000   0.000   3.200   0.000
 P1   O1 #3      C1 #5      C6       26   6  37  37     0      -0.713     0.000   0.000   3.200   0.000
 P1   O2 #4      C6 #10     C1       26   6  37  37     0       0.713     0.000   0.000   3.200   0.000
 P1   O2 #4      C6 #10     C5       26   6  37  37     0    -179.459     0.000   0.000   3.200   0.000
 O1   P1 #2      O2 #4      C6        6  26   6  37     0      -0.979     0.346   0.000   0.000   0.346
 O1   C1 #5      C2 #6      C3        6  37  37  37     0     179.867     0.000   0.000   7.000   0.000
 O1   C1 #5      C2 #6      H2        6  37  37   5     0       0.038     0.000   0.000   7.000   0.000
 O1   C1 #5      C6 #10     O2        6  37  37   6     0       0.000     0.000   0.000   7.000   0.000
 O1   C1 #5      C6 #10     C5        6  37  37  37     0    -179.836     0.000   0.000   7.000   0.000
 O2   P1 #2      O1 #3      C1        6  26   6  37     0       0.980     0.346   0.000   0.000   0.346
 O2   C6 #10     C1 #5      C2        6  37  37  37     0     179.836     0.000   0.000   7.000   0.000
 O2   C6 #10     C5 #9      C4        6  37  37  37     0    -179.868     0.000   0.000   7.000   0.000
 O2   C6 #10     C5 #9      H5        6  37  37   5     0      -0.038     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4       37  37  37  37     0      -0.054     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0    -179.891     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0      -0.055     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H5       37  37  37   5     0     179.775     0.000   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H4       37  37  37   5     0    -179.838     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       0.055     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       0.054     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5       37  37  37   5     0    -179.775     0.000   0.000   7.000   0.000
 C4   C3 #7      C2 #6      H2       37  37  37   5     0     179.775     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0     179.837     0.000   0.000   7.000   0.000
 C6   C1 #5      C2 #6      H2       37  37  37   5     0    -179.774     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0     179.891     0.000   0.000   7.000   0.000
 H2   C2 #6      C3 #7      H3        5  37  37   5     0      -0.062     0.000   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H4   C4 #8      C5 #9      H5        5  37  37   5     0       0.062     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.2313


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    12.818    12.213    24.280   -12.066     0.604     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      CL1 #1      3.602    0.088    0.766   -0.678   -1.188  4.142  0.136 
 C2 #6      CL1 #1      4.762   -0.087    0.022   -0.109    2.186  4.142  0.136 
 C2 #6      P1 #2       3.816    0.096    0.745   -0.649   -3.993  4.403  0.128 
 C2 #6      O2 #4       3.588   -0.030    0.200   -0.229    1.884  3.936  0.063 
 C3 #7      P1 #2       4.796   -0.104    0.042   -0.146   -4.247  4.403  0.128 
 C3 #7      O1 #3       3.674   -0.047    0.149   -0.196    1.841  3.936  0.063 
 C3 #7      O2 #4       4.113   -0.058    0.035   -0.094    2.195  3.936  0.063 
 C4 #8      P1 #2       4.796   -0.104    0.042   -0.146   -4.247  4.403  0.128 
 C4 #8      O1 #3       4.113   -0.058    0.035   -0.094    2.195  3.936  0.063 
 C4 #8      O2 #4       3.674   -0.047    0.149   -0.196    1.841  3.936  0.063 
 C4 #8      C1 #5       2.755    4.538    6.565   -2.027   -1.099  4.193  0.068 
 C5 #9      CL1 #1      4.762   -0.087    0.022   -0.109    2.186  4.142  0.136 
 C5 #9      P1 #2       3.816    0.096    0.745   -0.649   -3.993  4.403  0.128 
 C5 #9      O1 #3       3.588   -0.030    0.200   -0.229    1.884  3.936  0.063 
 C5 #9      C2 #6       2.838    3.410    5.092   -1.682    1.941  4.193  0.068 
 C6 #10     CL1 #1      3.602    0.088    0.766   -0.678   -1.188  4.142  0.136 
 C6 #10     C3 #7       2.755    4.538    6.565   -2.027   -1.099  4.193  0.068 
 H2 #11     P1 #2       4.329   -0.035    0.019   -0.054    4.700  4.087  0.039 
 H2 #11     O1 #3       2.747    0.113    0.357   -0.244   -2.451  3.325  0.035 
 H2 #11     C4 #8       3.428   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H2 #11     C5 #9       3.921   -0.024    0.016   -0.040   -1.881  3.793  0.025 
 H2 #11     C6 #10      3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H3 #12     C1 #5       3.366    0.001    0.108   -0.107    0.902  3.793  0.025 
 H3 #12     C5 #9       3.419   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H3 #12     C6 #10      3.843   -0.024    0.021   -0.045    1.056  3.793  0.025 
 H3 #12     H2 #11      2.500    0.044    0.176   -0.132    2.197  2.970  0.022 
 H4 #13     C1 #5       3.843   -0.024    0.021   -0.045    1.056  3.793  0.025 
 H4 #13     C2 #6       3.419   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H4 #13     C6 #10      3.366    0.001    0.108   -0.107    0.902  3.793  0.025 
 H4 #13     H3 #12      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H5 #14     P1 #2       4.329   -0.035    0.019   -0.054    4.700  4.087  0.039 
 H5 #14     O2 #4       2.747    0.113    0.357   -0.244   -2.451  3.325  0.035 
 H5 #14     C1 #5       3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H5 #14     C2 #6       3.921   -0.024    0.016   -0.040   -1.881  3.793  0.025 
 H5 #14     C3 #7       3.428   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H5 #14     H4 #13      2.500    0.044    0.176   -0.132    2.197  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAGVEO

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    O3 #3         7    O4 #4         7
 C1 #5         3    C2 #6         3    C3 #7         3    C4 #8         3
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       O=CR   O3 #3       O=CR   O4 #4       O=CR
 C1 #5       C=OR   C2 #6       C=OR   C3 #7       C=OR   C4 #8       C=OR
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    O3 #3     -0.570    O4 #4     -0.570
 C1 #5      0.570    C2 #6      0.570    C3 #7      0.570    C4 #8      0.570
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     90.19710
 
 Bond Stretching          4.76613
 Angle Bending           45.54475
 Out-of-Plane Bending     0.00000
 Stretch-Bend           -10.96214
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.26800
     Total Torsion       -0.26800
 Nonbonded
     vdW Repulsion        2.25389
     vdW Attraction      -2.37729
     Net vdW             -0.12339
 Electrostatic           51.23975
 
     RMS gradient =  6.14E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #5          7    3     0      1.189    1.222   -0.033     1.094    12.950
 O2 #2      C2 #6          7    3     0      1.189    1.222   -0.033     1.093    12.950
 O3 #3      C3 #7          7    3     0      1.189    1.222   -0.033     1.093    12.950
 O4 #4      C4 #8          7    3     0      1.189    1.222   -0.033     1.093    12.950
 C1 #5      C2 #6          3    3     1      1.507    1.489    0.018     0.098     4.418
 C1 #5      C4 #8          3    3     1      1.507    1.489    0.018     0.098     4.418
 C2 #6      C3 #7          3    3     1      1.507    1.489    0.018     0.098     4.418
 C3 #7      C4 #8          3    3     1      1.507    1.489    0.018     0.098     4.418

      TOTAL BOND STRAIN ENERGY =     4.7661


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #5      C2     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 O1   C1 #5      C4     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 C2   C1 #5      C4     3    3    3    8      90.000     89.965      0.035      0.000      1.280
 O2   C2 #6      C1     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 O2   C2 #6      C3     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 C1   C2 #6      C3     3    3    3    8      90.000     89.965      0.035      0.000      1.280
 O3   C3 #7      C2     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 O3   C3 #7      C4     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 C2   C3 #7      C4     3    3    3    8      90.000     89.965      0.035      0.000      1.280
 O4   C4 #8      C1     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 O4   C4 #8      C3     7    3    3    1     135.000    117.024     17.976      5.693      0.919
 C1   C4 #8      C3     3    3    3    8      90.000     89.965      0.035      0.000      1.280

     TOTAL ANGLE STRAIN ENERGY =    45.5447


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #5      C2     7    3    3    1     135.000     17.976     -0.033     -1.296      0.866
 C2   C1 #5      O1     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 O1   C1 #5      C4     7    3    3    1     135.000     17.976     -0.033     -1.296      0.866
 C4   C1 #5      O1     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 C2   C1 #5      C4     3    3    3   11      90.000      0.035      0.018      0.000      0.300
 C4   C1 #5      C2     3    3    3   11      90.000      0.035      0.018      0.000      0.300
 O2   C2 #6      C1     7    3    3    1     135.000     17.976     -0.033     -1.296      0.866
 C1   C2 #6      O2     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 O2   C2 #6      C3     7    3    3    1     135.000     17.976     -0.033     -1.296      0.866
 C3   C2 #6      O2     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 C1   C2 #6      C3     3    3    3   11      90.000      0.035      0.018      0.000      0.300
 C3   C2 #6      C1     3    3    3   11      90.000      0.035      0.018      0.000      0.300
 O3   C3 #7      C2     7    3    3    1     135.000     17.976     -0.033     -1.295      0.866
 C2   C3 #7      O3     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 O3   C3 #7      C4     7    3    3    1     135.000     17.976     -0.033     -1.295      0.866
 C4   C3 #7      O3     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 C2   C3 #7      C4     3    3    3   11      90.000      0.035      0.018      0.000      0.300
 C4   C3 #7      C2     3    3    3   11      90.000      0.035      0.018      0.000      0.300
 O4   C4 #8      C1     7    3    3    1     135.000     17.976     -0.033     -1.296      0.866
 C1   C4 #8      O4     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 O4   C4 #8      C3     7    3    3    1     135.000     17.976     -0.033     -1.296      0.866
 C3   C4 #8      O4     3    3    7    1     135.000     17.976      0.018     -0.075     -0.093
 C1   C4 #8      C3     3    3    3   11      90.000      0.035      0.018      0.000      0.300
 C3   C4 #8      C1     3    3    3   11      90.000      0.035      0.018      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =   -10.9621


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C4 #8          7  3  3  3         0.000       0.000      0.130
 O1   C1   C4   C2 #6          7  3  3  3         0.000       0.000      0.130
 C2   C1   C4   O1 #1          3  3  3  7         0.000       0.000      0.130
 O2   C2   C1   C3 #7          7  3  3  3         0.000       0.000      0.130
 O2   C2   C3   C1 #5          7  3  3  3         0.000       0.000      0.130
 C1   C2   C3   O2 #2          3  3  3  7         0.000       0.000      0.130
 O3   C3   C2   C4 #8          7  3  3  3         0.000       0.000      0.130
 O3   C3   C4   C2 #6          7  3  3  3         0.000       0.000      0.130
 C2   C3   C4   O3 #3          3  3  3  7         0.000       0.000      0.130
 O4   C4   C1   C3 #7          7  3  3  3         0.000       0.000      0.130
 O4   C4   C3   C1 #5          7  3  3  3         0.000       0.000      0.130
 C1   C4   C3   O4 #4          3  3  3  7         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #5      C2 #6      O2        7   3   3   7     1       0.001    -0.067  -0.260   1.084   0.193
 O1   C1 #5      C2 #6      C3        7   3   3   3     1    -180.000     0.000   0.000   0.600   0.000
 O1   C1 #5      C4 #8      O4        7   3   3   7     1      -0.001    -0.067  -0.260   1.084   0.193
 O1   C1 #5      C4 #8      C3        7   3   3   3     1     180.000     0.000   0.000   0.600   0.000
 O2   C2 #6      C1 #5      C4        7   3   3   3     1    -180.000     0.000   0.000   0.600   0.000
 O2   C2 #6      C3 #7      O3        7   3   3   7     1      -0.001    -0.067  -0.260   1.084   0.193
 O2   C2 #6      C3 #7      C4        7   3   3   3     1     180.000     0.000   0.000   0.600   0.000
 O3   C3 #7      C2 #6      C1        7   3   3   3     1     180.000     0.000   0.000   0.600   0.000
 O3   C3 #7      C4 #8      O4        7   3   3   7     1       0.001    -0.067  -0.260   1.084   0.193
 O3   C3 #7      C4 #8      C1        7   3   3   3     1    -180.000     0.000   0.000   0.600   0.000
 O4   C4 #8      C1 #5      C2        7   3   3   3     1     180.000     0.000   0.000   0.600   0.000
 O4   C4 #8      C3 #7      C2        7   3   3   3     1    -180.000     0.000   0.000   0.600   0.000
 C1   C2 #6      C3 #7      C4        3   3   3   3     4       0.000     0.000   0.000   1.800   0.000
 C1   C4 #8      C3 #7      C2        3   3   3   3     4       0.000     0.000   0.000   1.800   0.000
 C2   C1 #5      C4 #8      C3        3   3   3   3     4       0.000     0.000   0.000   1.800   0.000
 C3   C2 #6      C1 #5      C4        3   3   3   3     4       0.000     0.000   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.2680


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    51.116    -0.123     2.254    -2.377    51.240     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.188   -0.038    0.239   -0.277   24.988  3.493  0.076 
 O3 #3      O2 #2       3.188   -0.038    0.239   -0.277   24.988  3.493  0.076 
 O4 #4      O1 #1       3.188   -0.038    0.239   -0.277   24.988  3.493  0.076 
 O4 #4      O3 #3       3.188   -0.038    0.239   -0.277   24.988  3.493  0.076 
 C1 #5      O3 #3       3.320    0.020    0.323   -0.304  -24.012  3.776  0.066 
 C2 #6      O4 #4       3.320    0.020    0.323   -0.304  -24.012  3.776  0.066 
 C3 #7      O1 #1       3.320    0.020    0.323   -0.304  -24.012  3.776  0.066 
 C4 #8      O2 #2       3.320    0.020    0.323   -0.304  -24.012  3.776  0.066 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAGZOC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    O1 #2        35    O2 #3         7    C1 #4         2
 C2 #5         3    C3 #6         2    C2M #7        3    C1M #8        2
 O2M #9        7    C3M #10       2    O1M #11      35    BR1M #12     13
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     O1 #2       OM2    O2 #3       O=CR   C1 #4       C=C 
 C2 #5       C=OR   C3 #6       C=C    C2M #7      C=OR   C1M #8      C=C 
 O2M #9      O=CR   C3M #10     C=C    O1M #11     OM2    BR1M #12    BR  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.110    O1 #2     -0.850    O2 #3     -0.570    C1 #4     -0.136
 C2 #5      0.541    C3 #6      0.124    C2M #7     0.541    C1M #8    -0.136
 O2M #9    -0.570    C3M #10    0.124    O1M #11   -0.850    BR1M #12  -0.110
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    O1 #2     -1.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C2M #7     0.000    C1M #8     0.000
 O2M #9     0.000    C3M #10    0.000    O1M #11   -1.000    BR1M #12   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    214.30851
 
 Bond Stretching          5.36900
 Angle Bending            6.31254
 Out-of-Plane Bending     0.04219
 Stretch-Bend            -0.19330
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           8.95752
     Total Torsion        8.95752
 Nonbonded
     vdW Repulsion       38.23902
     vdW Attraction     -19.12899
     Net vdW             19.11003
 Electrostatic          174.71052
 
     RMS gradient =  8.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C3 #6         13    2     0      1.898    1.854    0.044     0.432     3.413
 O1 #2      C1 #4         35    2     0      1.273    1.250    0.023     0.379    10.343
 O2 #3      C2 #5          7    3     0      1.236    1.222    0.014     0.175    12.950
 C1 #4      C3 #6          2    2     0      1.353    1.333    0.020     0.271     9.505
 C1 #4      C2M #7         2    3     1      1.528    1.468    0.060     1.057     4.565
 C2 #5      C3 #6          3    2     1      1.503    1.468    0.035     0.372     4.565
 C2 #5      C1M #8         3    2     1      1.528    1.468    0.060     1.057     4.565
 C2M #7     O2M #9         3    7     0      1.236    1.222    0.014     0.175    12.950
 C2M #7     C3M #10        3    2     1      1.503    1.468    0.035     0.372     4.565
 C1M #8     C3M #10        2    2     0      1.353    1.333    0.020     0.271     9.505
 C1M #8     O1M #11        2   35     0      1.273    1.250    0.023     0.379    10.343
 C3M #10    BR1M #12       2   13     0      1.898    1.854    0.044     0.431     3.413

      TOTAL BOND STRAIN ENERGY =     5.3690


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #4      C3    35    2    2    0     131.070    137.103     -6.033      0.757      0.911
 O1   C1 #4      C2M   35    2    3    1     116.797    118.767     -1.970      0.098      1.141
 C3   C1 #4      C2M    2    2    3    1     112.109    111.297      0.812      0.008      0.545
 O2   C2 #5      C3     7    3    2    1     120.162    122.623     -2.461      0.126      0.936
 O2   C2 #5      C1M    7    3    2    1     122.767    122.623      0.144      0.000      0.936
 C3   C2 #5      C1M    2    3    2    2     117.052    112.562      4.490      0.418      0.976
 BR1  C3 #6      C1    13    2    2    0     121.783    122.717     -0.934      0.017      0.867
 BR1  C3 #6      C2    13    2    3    1     114.628    116.643     -2.015      0.085      0.946
 C1   C3 #6      C2     2    2    3    1     123.572    111.297     12.275      1.646      0.545
 C1   C2M #7     O2M    2    3    7    1     122.767    122.623      0.144      0.000      0.936
 C1   C2M #7     C3M    2    3    2    2     117.051    112.562      4.489      0.418      0.976
 O2M  C2M #7     C3M    7    3    2    1     120.162    122.623     -2.461      0.126      0.936
 C2   C1M #8     C3M    3    2    2    1     112.109    111.297      0.812      0.008      0.545
 C2   C1M #8     O1M    3    2   35    1     116.797    118.767     -1.970      0.098      1.141
 C3M  C1M #8     O1M    2    2   35    0     131.071    137.103     -6.032      0.757      0.911
 C2M  C3M #10    C1M    3    2    2    1     123.573    111.297     12.276      1.646      0.545
 C2M  C3M #10    BR1M   3    2   13    1     114.628    116.643     -2.015      0.085      0.946
 C1M  C3M #10    BR1M   2    2   13    0     121.783    122.717     -0.934      0.017      0.867

     TOTAL ANGLE STRAIN ENERGY =     6.3125


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #4      C3    35    2    2    0     131.070     -6.033      0.023     -0.105      0.300
 C3   C1 #4      O1     2    2   35    0     131.070     -6.033      0.020     -0.092      0.300
 O1   C1 #4      C2M   35    2    3    1     116.797     -1.970      0.023     -0.034      0.300
 C2M  C1 #4      O1     3    2   35    1     116.797     -1.970      0.060     -0.089      0.300
 C3   C1 #4      C2M    2    2    3    2     112.109      0.812      0.020      0.006      0.155
 C2M  C1 #4      C3     3    2    2    2     112.109      0.812      0.060      0.014      0.112
 O2   C2 #5      C3     7    3    2    1     120.162     -2.461      0.014     -0.068      0.794
 C3   C2 #5      O2     2    3    7    1     120.162     -2.461      0.035     -0.046      0.214
 O2   C2 #5      C1M    7    3    2    1     122.767      0.144      0.014      0.004      0.794
 C1M  C2 #5      O2     2    3    7    1     122.767      0.144      0.060      0.005      0.214
 C3   C2 #5      C1M    2    3    2    3     117.052      4.490      0.035      0.118      0.300
 C1M  C2 #5      C3     2    3    2    3     117.052      4.490      0.060      0.204      0.300
 BR1  C3 #6      C1    13    2    2    0     121.783     -0.934      0.044     -0.051      0.500
 C1   C3 #6      BR1    2    2   13    0     121.783     -0.934      0.020     -0.014      0.300
 BR1  C3 #6      C2    13    2    3    1     114.628     -2.015      0.044     -0.111      0.500
 C2   C3 #6      BR1    3    2   13    1     114.628     -2.015      0.035     -0.053      0.300
 C1   C3 #6      C2     2    2    3    2     123.572     12.275      0.020      0.097      0.155
 C2   C3 #6      C1     3    2    2    2     123.572     12.275      0.035      0.120      0.112
 C1   C2M #7     O2M    2    3    7    1     122.767      0.144      0.060      0.005      0.214
 O2M  C2M #7     C1     7    3    2    1     122.767      0.144      0.014      0.004      0.794
 C1   C2M #7     C3M    2    3    2    3     117.051      4.489      0.060      0.204      0.300
 C3M  C2M #7     C1     2    3    2    3     117.051      4.489      0.035      0.118      0.300
 O2M  C2M #7     C3M    7    3    2    1     120.162     -2.461      0.014     -0.068      0.794
 C3M  C2M #7     O2M    2    3    7    1     120.162     -2.461      0.035     -0.046      0.214
 C2   C1M #8     C3M    3    2    2    2     112.109      0.812      0.060      0.014      0.112
 C3M  C1M #8     C2     2    2    3    2     112.109      0.812      0.020      0.006      0.155
 C2   C1M #8     O1M    3    2   35    1     116.797     -1.970      0.060     -0.089      0.300
 O1M  C1M #8     C2    35    2    3    1     116.797     -1.970      0.023     -0.034      0.300
 C3M  C1M #8     O1M    2    2   35    0     131.071     -6.032      0.020     -0.092      0.300
 O1M  C1M #8     C3M   35    2    2    0     131.071     -6.032      0.023     -0.105      0.300
 C2M  C3M #10    C1M    3    2    2    2     123.573     12.276      0.035      0.120      0.112
 C1M  C3M #10    C2M    2    2    3    2     123.573     12.276      0.020      0.097      0.155
 C2M  C3M #10    BR1M   3    2   13    1     114.628     -2.015      0.035     -0.053      0.300
 BR1M C3M #10    C2M   13    2    3    1     114.628     -2.015      0.044     -0.111      0.500
 C1M  C3M #10    BR1M   2    2   13    0     121.783     -0.934      0.020     -0.014      0.300
 BR1M C3M #10    C1M   13    2    2    0     121.783     -0.934      0.044     -0.051      0.500

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1933


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C3   C2M #7        35  2  2  3        -1.699       0.001      0.020
 O1   C1   C2M  C3 #6         35  2  3  2         1.435       0.001      0.020
 C3   C1   C2M  O1 #2          2  2  3 35        -1.383       0.001      0.020
 O2   C2   C3   C1M #8         7  3  2  2        -1.364       0.005      0.130
 O2   C2   C1M  C3 #6          7  3  2  2         1.403       0.006      0.130
 C3   C2   C1M  O2 #3          2  3  2  7        -1.324       0.005      0.130
 BR1  C3   C1   C2 #5         13  2  2  3         1.305       0.001      0.020
 BR1  C3   C2   C1 #4         13  2  3  2        -1.221       0.001      0.020
 C1   C3   C2   BR1 #1         2  2  3 13         1.332       0.001      0.020
 C1   C2M  O2M  C3M #10        2  3  7  2        -1.403       0.006      0.130
 C1   C2M  C3M  O2M #9         2  3  2  7         1.325       0.005      0.130
 O2M  C2M  C3M  C1 #4          7  3  2  2        -1.364       0.005      0.130
 C2   C1M  C3M  O1M #11        3  2  2 35         1.383       0.001      0.020
 C2   C1M  O1M  C3M #10        3  2 35  2        -1.435       0.001      0.020
 C3M  C1M  O1M  C2 #5          2  2 35  3         1.699       0.001      0.020
 C2M  C3M  C1M  BR1M #12       3  2  2 13        -1.332       0.001      0.020
 C2M  C3M  BR1M C1M #8         3  2 13  2         1.221       0.001      0.020
 C1M  C3M  BR1M C2M #7         2  2 13  3        -1.306       0.001      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0422


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C3 #6      C1 #4      O1       13   2   2  35     0       0.636     0.001   0.000  12.000   0.000
 BR1  C3 #6      C1 #4      C2M      13   2   2   3     0    -177.530     0.022   0.000  12.000   0.000
 BR1  C3 #6      C2 #5      O2       13   2   3   7     1      27.564     0.535   0.000   2.500   0.000
 BR1  C3 #6      C2 #5      C1M      13   2   3   2     1    -150.904     0.591   0.000   2.500   0.000
 O1   C1 #4      C3 #6      C2       35   2   2   3     0     179.069     0.003   0.000  12.000   0.000
 O1   C1 #4      C2M #7     O2M      35   2   3   7     1     -26.977     0.514   0.000   2.500   0.000
 O1   C1 #4      C2M #7     C3M      35   2   3   2     1     151.447     0.571   0.000   2.500   0.000
 O2   C2 #5      C3 #6      C1        7   3   2   2     1    -150.971     0.489   0.362   1.978   0.000
 O2   C2 #5      C1M #8     C3M       7   3   2   2     1     151.473     0.473   0.362   1.978   0.000
 O2   C2 #5      C1M #8     O1M       7   3   2  35     1     -26.977     0.514   0.000   2.500   0.000
 C1   C3 #6      C2 #5      C1M       2   2   3   2     1      30.561     0.646   0.000   2.500   0.000
 C1   C2M #7     C3M #10    C1M       2   3   2   2     1      30.561     0.646   0.000   2.500   0.000
 C1   C2M #7     C3M #10    BR1M      2   3   2  13     1    -150.904     0.591   0.000   2.500   0.000
 C2   C3 #6      C1 #4      C2M       3   2   2   3     0       0.903     0.003   0.000  12.000   0.000
 C2   C1M #8     C3M #10    C2M       3   2   2   3     0       0.903     0.003   0.000  12.000   0.000
 C2   C1M #8     C3M #10    BR1M      3   2   2  13     0    -177.530     0.022   0.000  12.000   0.000
 C3   C1 #4      C2M #7     O2M       2   2   3   7     1     151.474     0.473   0.362   1.978   0.000
 C3   C1 #4      C2M #7     C3M       2   2   3   2     1     -30.102     0.629   0.000   2.500   0.000
 C3   C2 #5      C1M #8     C3M       2   3   2   2     1     -30.102     0.629   0.000   2.500   0.000
 C3   C2 #5      C1M #8     O1M       2   3   2  35     1     151.448     0.571   0.000   2.500   0.000
 C2M  C3M #10    C1M #8     O1M       3   2   2  35     0     179.069     0.003   0.000  12.000   0.000
 C1M  C3M #10    C2M #7     O2M       2   2   3   7     1    -150.971     0.489   0.362   1.978   0.000
 O2M  C2M #7     C3M #10    BR1M      7   3   2  13     1      27.564     0.535   0.000   2.500   0.000
 O1M  C1M #8     C3M #10    BR1M     35   2   2  13     0       0.636     0.001   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.9575


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   193.821    19.110    38.239   -19.129   174.711     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      BR1 #1      3.256    2.503    4.647   -2.144    7.045  4.318  0.172 
 O2 #3      BR1 #1      3.057    1.748    3.361   -1.614    5.026  4.013  0.138 
 C1 #4      O2 #3       3.573   -0.030    0.191   -0.221    5.313  3.916  0.061 
 C2 #5      O1 #2       3.744   -0.018    0.260   -0.278  -30.198  4.159  0.070 
 C2M #7     BR1 #1      4.212   -0.156    0.140   -0.297   -3.478  4.175  0.157 
 C2M #7     O2 #3       3.916   -0.062    0.041   -0.103  -25.827  3.776  0.066 
 C2M #7     C2 #5       2.764    2.633    4.067   -1.434   25.919  3.984  0.068 
 C1M #8     BR1 #1      4.227   -0.162    0.181   -0.343    0.869  4.265  0.162 
 C1M #8     O1 #2       4.269   -0.072    0.068   -0.139    8.862  4.251  0.072 
 C1M #8     C1 #4       3.027    1.697    2.813   -1.116    1.488  4.193  0.068 
 O2M #9     O1 #2       2.819    2.022    3.209   -1.187   42.063  3.994  0.062 
 O2M #9     C2 #5       3.916   -0.062    0.041   -0.103  -25.827  3.776  0.066 
 O2M #9     C3 #6       3.502   -0.008    0.244   -0.252   -4.971  3.916  0.061 
 O2M #9     C1M #8      3.573   -0.030    0.191   -0.221    5.313  3.916  0.061 
 C3M #10    BR1 #1      4.668   -0.129    0.050   -0.179   -0.963  4.265  0.162 
 C3M #10    O1 #2       3.676    0.060    0.429   -0.369   -7.068  4.251  0.072 
 C3M #10    O2 #3       3.502   -0.008    0.244   -0.252   -4.971  3.916  0.061 
 C3M #10    C3 #6       2.804    3.832    5.645   -1.813    1.350  4.193  0.068 
 O1M #11    BR1 #1      5.077   -0.098    0.021   -0.119    6.056  4.318  0.172 
 O1M #11    O2 #3       2.819    2.022    3.209   -1.187   42.063  3.994  0.062 
 O1M #11    C1 #4       4.269   -0.072    0.068   -0.139    8.862  4.251  0.072 
 O1M #11    C3 #6       3.676    0.060    0.429   -0.369   -7.068  4.251  0.072 
 O1M #11    C2M #7      3.744   -0.018    0.260   -0.278  -30.198  4.159  0.070 
 BR1M #12   O1 #2       5.077   -0.098    0.021   -0.119    6.056  4.318  0.172 
 BR1M #12   C1 #4       4.227   -0.162    0.181   -0.343    0.869  4.265  0.162 
 BR1M #12   C2 #5       4.212   -0.156    0.140   -0.297   -3.479  4.175  0.157 
 BR1M #12   C3 #6       4.668   -0.129    0.050   -0.179   -0.963  4.265  0.162 
 BR1M #12   O2M #9      3.057    1.748    3.362   -1.614    5.026  4.013  0.138 
 BR1M #12   O1M #11     3.256    2.503    4.648   -2.144    7.045  4.318  0.172 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAHPUZ

 RING  1 HAS   4 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N          16
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  2 PI electrons
 SUBRING  3 has  6 PI electrons
      PI PAIR ON SP2-N          16
 SUBRING  4 has  4 PI electrons
 SUBRING  3 IS AROMATIC
  EXOCYCLIC MULT BOND           5           6
  EXOCYCLIC MULT BOND          10           9
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        43
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11        1    C8 #12        1
 C9 #13        2    C10 #14       2    C11 #15       1    N2 #16        8
 C12 #17       1    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H121 #27      5    H122 #28      5
 H13 #29      23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    N1 #4       NSO2
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CR     C8 #12      CR  
 C9 #13      C=C    C10 #14     C=C    C11 #15     CR     N2 #16      NR  
 C12 #17     CR     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H121 #27    HC     H122 #28    HC  
 H13 #29     HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.693
 C1 #5      0.199    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.143    C7 #11     0.282    C8 #12     0.626
 C9 #13    -0.288    C10 #14   -0.288    C11 #15    0.408    N2 #16    -0.900
 C12 #17    0.105    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H7 #22     0.000    H8 #23     0.000    H9 #24     0.150
 H10 #25    0.150    H11 #26    0.000    H121 #27   0.000    H122 #28   0.000
 H13 #29    0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    N2 #16     0.000
 C12 #17    0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H121 #27   0.000    H122 #28   0.000
 H13 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -47.69082
 
 Bond Stretching          3.88179
 Angle Bending           12.70111
 Out-of-Plane Bending     0.06964
 Stretch-Bend            -1.15240
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           6.06265
     Total Torsion        6.06265
 Nonbonded
     vdW Repulsion       72.68225
     vdW Attraction     -40.33680
     Net vdW             32.34545
 Electrostatic         -101.59907
 
     RMS gradient =  1.97E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.448    1.450   -0.002     0.004    10.748
 S1 #1      O2 #3         18   32     0      1.453    1.450    0.003     0.006    10.748
 S1 #1      N1 #4         18   43     0      1.680    1.710   -0.030     0.223     3.301
 S1 #1      C12 #17       18    1     0      1.779    1.772    0.007     0.011     3.258
 N1 #4      C1 #5         43   37     0      1.428    1.428    0.000     0.000     4.764
 N1 #4      C8 #12        43    1     0      1.489    1.472    0.017     0.077     3.971
 C1 #5      C2 #6         37   37     0      1.383    1.374    0.009     0.033     5.573
 C1 #5      C6 #10        37   37     0      1.395    1.374    0.021     0.163     5.573
 C2 #6      C3 #7         37   37     0      1.397    1.374    0.023     0.207     5.573
 C2 #6      H2 #18        37    5     0      1.085    1.084    0.001     0.001     5.306
 C3 #7      C4 #8         37   37     0      1.403    1.374    0.029     0.322     5.573
 C3 #7      H3 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #8      C5 #9         37   37     0      1.396    1.374    0.022     0.191     5.573
 C4 #8      H4 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #9      C6 #10        37   37     0      1.388    1.374    0.014     0.079     5.573
 C5 #9      H5 #21        37    5     0      1.086    1.084    0.002     0.001     5.306
 C6 #10     C7 #11        37    1     0      1.503    1.486    0.017     0.096     4.957
 C7 #11     C8 #12         1    1     0      1.581    1.508    0.073     1.412     4.258
 C7 #11     C9 #13         1    2     0      1.515    1.482    0.033     0.336     4.539
 C7 #11     H7 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     N2 #16         1    8     0      1.459    1.451    0.008     0.025     5.084
 C8 #12     H8 #23         1    5     0      1.098    1.093    0.005     0.010     4.766
 C9 #13     C10 #14        2    2     0      1.344    1.333    0.011     0.077     9.505
 C9 #13     H9 #24         2    5     0      1.086    1.083    0.003     0.003     5.170
 C10 #14    C11 #15        2    1     0      1.513    1.482    0.031     0.296     4.539
 C10 #14    H10 #25        2    5     0      1.087    1.083    0.004     0.006     5.170
 C11 #15    N2 #16         1    8     0      1.467    1.451    0.016     0.090     5.084
 C11 #15    C12 #17        1    1     0      1.532    1.508    0.024     0.175     4.258
 C11 #15    H11 #26        1    5     0      1.097    1.093    0.004     0.006     4.766
 N2 #16     H13 #29        8   23     0      1.024    1.019    0.005     0.013     6.490
 C12 #17    H121 #27       1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #17    H122 #28       1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.8818


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.836    120.924     -1.088      0.041      1.569
 O1   S1 #1      N1    32   18   43    0     111.028    108.548      2.480      0.208      1.569
 O1   S1 #1      C12   32   18    1    0     108.853    107.066      1.787      0.100      1.446
 O2   S1 #1      N1    32   18   43    0     107.276    108.548     -1.272      0.056      1.569
 O2   S1 #1      C12   32   18    1    0     106.607    107.066     -0.459      0.007      1.446
 N1   S1 #1      C12   43   18    1    0     101.642     98.014      3.628      0.407      1.449
 S1   N1 #4      C1    18   43   37    0     119.944    112.132      7.812      1.499      1.185
 S1   N1 #4      C8    18   43    1    0     116.341    115.011      1.330      0.043      1.116
 C1   N1 #4      C8    37   43    1    0     107.360    112.511     -5.151      0.653      1.083
 N1   C1 #5      C2    43   37   37    0     127.381    117.860      9.521      1.879      1.013
 N1   C1 #5      C6    43   37   37    0     111.196    117.860     -6.664      1.032      1.013
 C2   C1 #5      C6    37   37   37    0     121.211    119.977      1.234      0.022      0.669
 C1   C2 #6      C3    37   37   37    0     118.325    119.977     -1.652      0.040      0.669
 C1   C2 #6      H2    37   37    5    0     121.413    120.571      0.842      0.009      0.563
 C3   C2 #6      H2    37   37    5    0     120.254    120.571     -0.317      0.001      0.563
 C2   C3 #7      C4    37   37   37    0     120.609    119.977      0.632      0.006      0.669
 C2   C3 #7      H3    37   37    5    0     119.604    120.571     -0.967      0.012      0.563
 C4   C3 #7      H3    37   37    5    0     119.785    120.571     -0.786      0.008      0.563
 C3   C4 #8      C5    37   37   37    0     120.571    119.977      0.594      0.005      0.669
 C3   C4 #8      H4    37   37    5    0     119.563    120.571     -1.008      0.013      0.563
 C5   C4 #8      H4    37   37    5    0     119.866    120.571     -0.705      0.006      0.563
 C4   C5 #9      C6    37   37   37    0     118.351    119.977     -1.626      0.039      0.669
 C4   C5 #9      H5    37   37    5    0     120.439    120.571     -0.132      0.000      0.563
 C6   C5 #9      H5    37   37    5    0     121.208    120.571      0.637      0.005      0.563
 C1   C6 #10     C5    37   37   37    0     120.915    119.977      0.938      0.013      0.669
 C1   C6 #10     C7    37   37    1    0     110.882    120.419     -9.537      1.708      0.803
 C5   C6 #10     C7    37   37    1    0     128.129    120.419      7.710      0.990      0.803
 C6   C7 #11     C8    37    1    1    0     101.236    108.617     -7.381      0.949      0.756
 C6   C7 #11     C9    37    1    2    0     110.715    111.446     -0.731      0.012      0.985
 C6   C7 #11     H7    37    1    5    0     112.064    109.491      2.573      0.089      0.627
 C8   C7 #11     C9     1    1    2    0     113.164    109.445      3.719      0.217      0.736
 C8   C7 #11     H7     1    1    5    0     109.684    110.549     -0.865      0.010      0.636
 C9   C7 #11     H7     2    1    5    0     109.776    110.292     -0.516      0.004      0.632
 N1   C8 #12     C7    43    1    1    0     106.000    108.019     -2.019      0.103      1.135
 N1   C8 #12     N2    43    1    8    0     114.143    113.596      0.547      0.007      1.137
 N1   C8 #12     H8    43    1    5    0     106.884    109.083     -2.199      0.075      0.692
 C7   C8 #12     N2     1    1    8    0     112.758    108.290      4.468      0.329      0.777
 C7   C8 #12     H8     1    1    5    0     108.544    110.549     -2.005      0.057      0.636
 N2   C8 #12     H8     8    1    5    0     108.242    110.297     -2.055      0.061      0.653
 C7   C9 #13     C10    1    2    2    0     121.033    122.141     -1.108      0.018      0.672
 C7   C9 #13     H9     1    2    5    0     118.415    120.108     -1.693      0.028      0.446
 C10  C9 #13     H9     2    2    5    0     120.546    121.004     -0.458      0.002      0.535
 C9   C10 #14    C11    2    2    1    0     121.924    122.141     -0.217      0.001      0.672
 C9   C10 #14    H10    2    2    5    0     120.113    121.004     -0.891      0.009      0.535
 C11  C10 #14    H10    1    2    5    0     117.959    120.108     -2.149      0.046      0.446
 C10  C11 #15    N2     2    1    8    0     109.047    111.553     -2.506      0.124      0.884
 C10  C11 #15    C12    2    1    1    0     110.486    109.445      1.041      0.017      0.736
 C10  C11 #15    H11    2    1    5    0     106.224    110.292     -4.068      0.236      0.632
 N2   C11 #15    C12    8    1    1    0     115.585    108.290      7.295      0.860      0.777
 N2   C11 #15    H11    8    1    5    0     106.810    110.297     -3.487      0.178      0.653
 C12  C11 #15    H11    1    1    5    0     108.217    110.549     -2.332      0.077      0.636
 C8   N2 #16     C11    1    8    1    0     109.452    107.018      2.434      0.139      1.090
 C8   N2 #16     H13    1    8   23    0     108.155    109.062     -0.907      0.014      0.763
 C11  N2 #16     H13    1    8   23    0     110.380    109.062      1.318      0.029      0.763
 S1   C12 #17    C11   18    1    1    0     111.339    109.315      2.024      0.097      1.093
 S1   C12 #17    H121  18    1    5    0     107.186    106.855      0.331      0.002      0.663
 S1   C12 #17    H122  18    1    5    0     105.926    106.855     -0.929      0.013      0.663
 C11  C12 #17    H121   1    1    5    0     113.145    110.549      2.596      0.092      0.636
 C11  C12 #17    H122   1    1    5    0     110.595    110.549      0.046      0.000      0.636
 H121 C12 #17    H122   5    1    5    0     108.318    108.836     -0.518      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.7011


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.836     -1.088     -0.002      0.003      0.404
 O2   S1 #1      O1    32   18   32    0     119.836     -1.088      0.003     -0.003      0.404
 O1   S1 #1      N1    32   18   43    0     111.028      2.480     -0.002     -0.005      0.384
 N1   S1 #1      O1    43   18   32    0     111.028      2.480     -0.030     -0.052      0.281
 O1   S1 #1      C12   32   18    1    0     108.853      1.787     -0.002     -0.004      0.390
 C12  S1 #1      O1     1   18   32    0     108.853      1.787      0.007     -0.003     -0.091
 O2   S1 #1      N1    32   18   43    0     107.276     -1.272      0.003     -0.003      0.384
 N1   S1 #1      O2    43   18   32    0     107.276     -1.272     -0.030      0.027      0.281
 O2   S1 #1      C12   32   18    1    0     106.607     -0.459      0.003     -0.001      0.390
 C12  S1 #1      O2     1   18   32    0     106.607     -0.459      0.007      0.001     -0.091
 N1   S1 #1      C12   43   18    1    0     101.642      3.628     -0.030     -0.165      0.607
 C12  S1 #1      N1     1   18   43    0     101.642      3.628      0.007      0.000     -0.008
 S1   N1 #4      C1    18   43   37    0     119.944      7.812     -0.030     -0.292      0.500
 C1   N1 #4      S1    37   43   18    0     119.944      7.812      0.000      0.000      0.300
 S1   N1 #4      C8    18   43    1    0     116.341      1.330     -0.030     -0.050      0.500
 C8   N1 #4      S1     1   43   18    0     116.341      1.330      0.017      0.017      0.300
 C1   N1 #4      C8    37   43    1    0     107.360     -5.151      0.000      0.000      0.300
 C8   N1 #4      C1     1   43   37    0     107.360     -5.151      0.017     -0.065      0.300
 N1   C1 #5      C2    43   37   37    0     127.381      9.521      0.000      0.000      0.300
 C2   C1 #5      N1    37   37   43    0     127.381      9.521      0.009      0.066      0.300
 N1   C1 #5      C6    43   37   37    0     111.196     -6.664      0.000      0.000      0.300
 C6   C1 #5      N1    37   37   43    0     111.196     -6.664      0.021     -0.103      0.300
 C2   C1 #5      C6    37   37   37    0     121.211      1.234      0.009     -0.012     -0.411
 C6   C1 #5      C2    37   37   37    0     121.211      1.234      0.021     -0.026     -0.411
 C1   C2 #6      C3    37   37   37    0     118.325     -1.652      0.009      0.016     -0.411
 C3   C2 #6      C1    37   37   37    0     118.325     -1.652      0.023      0.040     -0.411
 C1   C2 #6      H2    37   37    5    0     121.413      0.842      0.009      0.005      0.250
 H2   C2 #6      C1     5   37   37    0     121.413      0.842      0.001      0.001      0.279
 C3   C2 #6      H2    37   37    5    0     120.254     -0.317      0.023     -0.005      0.250
 H2   C2 #6      C3     5   37   37    0     120.254     -0.317      0.001      0.000      0.279
 C2   C3 #7      C4    37   37   37    0     120.609      0.632      0.023     -0.015     -0.411
 C4   C3 #7      C2    37   37   37    0     120.609      0.632      0.029     -0.019     -0.411
 C2   C3 #7      H3    37   37    5    0     119.604     -0.967      0.023     -0.014      0.250
 H3   C3 #7      C2     5   37   37    0     119.604     -0.967      0.004     -0.003      0.279
 C4   C3 #7      H3    37   37    5    0     119.785     -0.786      0.029     -0.014      0.250
 H3   C3 #7      C4     5   37   37    0     119.785     -0.786      0.004     -0.002      0.279
 C3   C4 #8      C5    37   37   37    0     120.571      0.594      0.029     -0.018     -0.411
 C5   C4 #8      C3    37   37   37    0     120.571      0.594      0.022     -0.014     -0.411
 C3   C4 #8      H4    37   37    5    0     119.563     -1.008      0.029     -0.018      0.250
 H4   C4 #8      C3     5   37   37    0     119.563     -1.008      0.004     -0.003      0.279
 C5   C4 #8      H4    37   37    5    0     119.866     -0.705      0.022     -0.010      0.250
 H4   C4 #8      C5     5   37   37    0     119.866     -0.705      0.004     -0.002      0.279
 C4   C5 #9      C6    37   37   37    0     118.351     -1.626      0.022      0.037     -0.411
 C6   C5 #9      C4    37   37   37    0     118.351     -1.626      0.014      0.024     -0.411
 C4   C5 #9      H5    37   37    5    0     120.439     -0.132      0.022     -0.002      0.250
 H5   C5 #9      C4     5   37   37    0     120.439     -0.132      0.002      0.000      0.279
 C6   C5 #9      H5    37   37    5    0     121.208      0.637      0.014      0.006      0.250
 H5   C5 #9      C6     5   37   37    0     121.208      0.637      0.002      0.001      0.279
 C1   C6 #10     C5    37   37   37    0     120.915      0.938      0.021     -0.020     -0.411
 C5   C6 #10     C1    37   37   37    0     120.915      0.938      0.014     -0.014     -0.411
 C1   C6 #10     C7    37   37    1    0     110.882     -9.537      0.021     -0.153      0.311
 C7   C6 #10     C1     1   37   37    0     110.882     -9.537      0.017     -0.194      0.485
 C5   C6 #10     C7    37   37    1    0     128.129      7.710      0.014      0.086      0.311
 C7   C6 #10     C5     1   37   37    0     128.129      7.710      0.017      0.157      0.485
 C6   C7 #11     C8    37    1    1    0     101.236     -7.381      0.017     -0.081      0.260
 C8   C7 #11     C6     1    1   37    0     101.236     -7.381      0.073     -0.206      0.152
 C6   C7 #11     C9    37    1    2    0     110.715     -0.731      0.017     -0.009      0.300
 C9   C7 #11     C6     2    1   37    0     110.715     -0.731      0.033     -0.018      0.300
 C6   C7 #11     H7    37    1    5    0     112.064      2.573      0.017      0.031      0.287
 H7   C7 #11     C6     5    1   37    0     112.064      2.573      0.003      0.001      0.074
 C8   C7 #11     C9     1    1    2    0     113.164      3.719      0.073      0.093      0.136
 C9   C7 #11     C8     2    1    1    0     113.164      3.719      0.033      0.061      0.197
 C8   C7 #11     H7     1    1    5    0     109.684     -0.865      0.073     -0.036      0.227
 H7   C7 #11     C8     5    1    1    0     109.684     -0.865      0.003      0.000      0.070
 C9   C7 #11     H7     2    1    5    0     109.776     -0.516      0.033     -0.010      0.234
 H7   C7 #11     C9     5    1    2    0     109.776     -0.516      0.003      0.000      0.088
 N1   C8 #12     C7    43    1    1    0     106.000     -2.019      0.017     -0.025      0.300
 C7   C8 #12     N1     1    1   43    0     106.000     -2.019      0.073     -0.111      0.300
 N1   C8 #12     N2    43    1    8    0     114.143      0.547      0.017      0.007      0.300
 N2   C8 #12     N1     8    1   43    0     114.143      0.547      0.008      0.003      0.300
 N1   C8 #12     H8    43    1    5    0     106.884     -2.199      0.017     -0.028      0.300
 H8   C8 #12     N1     5    1   43    0     106.884     -2.199      0.005     -0.003      0.100
 C7   C8 #12     N2     1    1    8    0     112.758      4.468      0.073      0.111      0.136
 N2   C8 #12     C7     8    1    1    0     112.758      4.468      0.008      0.026      0.282
 C7   C8 #12     H8     1    1    5    0     108.544     -2.005      0.073     -0.083      0.227
 H8   C8 #12     C7     5    1    1    0     108.544     -2.005      0.005     -0.002      0.070
 N2   C8 #12     H8     8    1    5    0     108.242     -2.055      0.008     -0.015      0.358
 H8   C8 #12     N2     5    1    8    0     108.242     -2.055      0.005     -0.001      0.027
 C7   C9 #13     C10    1    2    2    0     121.033     -1.108      0.033     -0.019      0.203
 C10  C9 #13     C7     2    2    1    0     121.033     -1.108      0.011     -0.006      0.207
 C7   C9 #13     H9     1    2    5    0     118.415     -1.693      0.033     -0.030      0.215
 H9   C9 #13     C7     5    2    1    0     118.415     -1.693      0.003     -0.002      0.128
 C10  C9 #13     H9     2    2    5    0     120.546     -0.458      0.011     -0.003      0.207
 H9   C9 #13     C10    5    2    2    0     120.546     -0.458      0.003     -0.001      0.157
 C9   C10 #14    C11    2    2    1    0     121.924     -0.217      0.011     -0.001      0.207
 C11  C10 #14    C9     1    2    2    0     121.924     -0.217      0.031     -0.003      0.203
 C9   C10 #14    H10    2    2    5    0     120.113     -0.891      0.011     -0.005      0.207
 H10  C10 #14    C9     5    2    2    0     120.113     -0.891      0.004     -0.001      0.157
 C11  C10 #14    H10    1    2    5    0     117.959     -2.149      0.031     -0.036      0.215
 H10  C10 #14    C11    5    2    1    0     117.959     -2.149      0.004     -0.003      0.128
 C10  C11 #15    N2     2    1    8    0     109.047     -2.506      0.031     -0.042      0.214
 N2   C11 #15    C10    8    1    2    0     109.047     -2.506      0.016     -0.036      0.363
 C10  C11 #15    C12    2    1    1    0     110.486      1.041      0.031      0.016      0.197
 C12  C11 #15    C10    1    1    2    0     110.486      1.041      0.024      0.009      0.136
 C10  C11 #15    H11    2    1    5    0     106.224     -4.068      0.031     -0.074      0.234
 H11  C11 #15    C10    5    1    2    0     106.224     -4.068      0.004     -0.004      0.088
 N2   C11 #15    C12    8    1    1    0     115.585      7.295      0.016      0.082      0.282
 C12  C11 #15    N2     1    1    8    0     115.585      7.295      0.024      0.061      0.136
 N2   C11 #15    H11    8    1    5    0     106.810     -3.487      0.016     -0.050      0.358
 H11  C11 #15    N2     5    1    8    0     106.810     -3.487      0.004     -0.001      0.027
 C12  C11 #15    H11    1    1    5    0     108.217     -2.332      0.024     -0.033      0.227
 H11  C11 #15    C12    5    1    1    0     108.217     -2.332      0.004     -0.002      0.070
 C8   N2 #16     C11    1    8    1    0     109.452      2.434      0.008      0.016      0.312
 C11  N2 #16     C8     1    8    1    0     109.452      2.434      0.016      0.030      0.312
 C8   N2 #16     H13    1    8   23    0     108.155     -0.907      0.008     -0.006      0.309
 H13  N2 #16     C8    23    8    1    0     108.155     -0.907      0.005     -0.002      0.135
 C11  N2 #16     H13    1    8   23    0     110.380      1.318      0.016      0.016      0.309
 H13  N2 #16     C11   23    8    1    0     110.380      1.318      0.005      0.002      0.135
 S1   C12 #17    C11   18    1    1    0     111.339      2.024      0.007      0.017      0.500
 C11  C12 #17    S1     1    1   18    0     111.339      2.024      0.024      0.037      0.300
 S1   C12 #17    H121  18    1    5    0     107.186      0.331      0.007      0.001      0.218
 H121 C12 #17    S1     5    1   18    0     107.186      0.331      0.002      0.000      0.121
 S1   C12 #17    H122  18    1    5    0     105.926     -0.929      0.007     -0.003      0.218
 H122 C12 #17    S1     5    1   18    0     105.926     -0.929      0.003     -0.001      0.121
 C11  C12 #17    H121   1    1    5    0     113.145      2.596      0.024      0.036      0.227
 H121 C12 #17    C11    5    1    1    0     113.145      2.596      0.002      0.001      0.070
 C11  C12 #17    H122   1    1    5    0     110.595      0.046      0.024      0.001      0.227
 H122 C12 #17    C11    5    1    1    0     110.595      0.046      0.003      0.000      0.070
 H121 C12 #17    H122   5    1    5    0     108.318     -0.518      0.002      0.000      0.115
 H122 C12 #17    H121   5    1    5    0     108.318     -0.518      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1524


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C1   C8 #12        18 43 37  1        41.739       0.000      0.000
 S1   N1   C8   C1 #5         18 43  1 37       -40.068       0.000      0.000
 C1   N1   C8   S1 #1         37 43  1 18        37.185       0.000      0.000
 N1   C1   C2   C6 #10        43 37 37 37        -4.937       0.019      0.035
 N1   C1   C6   C2 #6         43 37 37 37         4.206       0.014      0.035
 C2   C1   C6   N1 #4         37 37 37 43        -4.586       0.016      0.035
 C1   C2   C3   H2 #18        37 37 37  5         0.819       0.000      0.015
 C1   C2   H2   C3 #7         37 37  5 37        -0.845       0.000      0.015
 C3   C2   H2   C1 #5         37 37  5 37         0.835       0.000      0.015
 C2   C3   C4   H3 #19        37 37 37  5         0.442       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37        -0.437       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37         0.438       0.000      0.015
 C3   C4   C5   H4 #20        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #9         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #7         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #21        37 37 37  5        -0.370       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37         0.378       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37        -0.381       0.000      0.015
 C1   C6   C5   C7 #11        37 37 37  1         2.693       0.006      0.040
 C1   C6   C7   C5 #9         37 37  1 37        -2.472       0.005      0.040
 C5   C6   C7   C1 #5         37 37  1 37         2.937       0.008      0.040
 C7   C9   C10  H9 #24         1  2  2  5        -0.812       0.000      0.013
 C7   C9   H9   C10 #14        1  2  5  2         0.791       0.000      0.013
 C10  C9   H9   C7 #11         2  2  5  1        -0.808       0.000      0.013
 C9   C10  C11  H10 #25        2  2  1  5        -0.675       0.000      0.013
 C9   C10  H10  C11 #15        2  2  5  1         0.662       0.000      0.013
 C11  C10  H10  C9 #13         1  2  5  2        -0.649       0.000      0.013
 C8   N2   C11  H13 #29        1  8  1 23        55.128       0.000      0.000
 C8   N2   H13  C11 #15        1  8 23  1       -54.502       0.000      0.000
 C11  N2   H13  C8 #12         1  8 23  1        55.615       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0696


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      C1 #5      C2       18  43  37  37     0      55.725     1.876   0.372   2.284   2.034
 S1   N1 #4      C1 #5      C6       18  43  37  37     0    -129.571     3.334   0.372   2.284   2.034
 S1   N1 #4      C8 #12     C7       18  43   1   1     0     122.264     0.149   0.000   0.000   0.150
 S1   N1 #4      C8 #12     N2       18  43   1   8     0      -2.453     0.149   0.000   0.000   0.150
 S1   N1 #4      C8 #12     H8       18  43   1   5     0    -122.091    -0.575   0.357  -0.918   0.000
 S1   C12 #17    C11 #15    C10      18   1   1   2     0    -118.461     0.300   0.000   0.000   0.300
 S1   C12 #17    C11 #15    N2       18   1   1   8     0       5.951     0.293   0.000   0.000   0.300
 S1   C12 #17    C11 #15    H11      18   1   1   5     0     125.629     0.294   0.000   0.000   0.300
 O1   S1 #1      N1 #4      C1       32  18  43  37     0     -29.827     1.771   0.812   1.513   1.266
 O1   S1 #1      N1 #4      C8       32  18  43   1     0    -161.851     0.480   1.588   1.499   1.410
 O1   S1 #1      C12 #17    C11      32  18   1   1     0     160.628     0.024   0.000   0.000   0.100
 O1   S1 #1      C12 #17    H121     32  18   1   5     0      36.396     0.336   0.000   0.585   0.388
 O1   S1 #1      C12 #17    H122     32  18   1   5     0     -79.094     0.653   0.000   0.585   0.388
 O2   S1 #1      N1 #4      C1       32  18  43  37     0    -162.496     0.403   0.812   1.513   1.266
 O2   S1 #1      N1 #4      C8       32  18  43   1     0      65.480     2.393   1.588   1.499   1.410
 O2   S1 #1      C12 #17    C11      32  18   1   1     0     -68.797     0.005   0.000   0.000   0.100
 O2   S1 #1      C12 #17    H121     32  18   1   5     0     166.972     0.073   0.000   0.585   0.388
 O2   S1 #1      C12 #17    H122     32  18   1   5     0      51.481     0.377   0.000   0.585   0.388
 N1   S1 #1      C12 #17    C11      43  18   1   1     0      43.404     0.018   0.000   0.000   0.100
 N1   S1 #1      C12 #17    H121     43  18   1   5     0     -80.828    -0.369   0.000  -0.412   0.121
 N1   S1 #1      C12 #17    H122     43  18   1   5     0     163.682    -0.012   0.000  -0.412   0.121
 N1   C1 #5      C2 #6      C3       43  37  37  37     0     175.754     0.038   0.000   7.000   0.000
 N1   C1 #5      C2 #6      H2       43  37  37   5     0      -3.286     0.023   0.000   7.000   0.000
 N1   C1 #5      C6 #10     C5       43  37  37  37     0    -176.599     0.025   0.000   7.000   0.000
 N1   C1 #5      C6 #10     C7       43  37  37   1     5       6.283     0.072   0.000   6.000   0.000
 N1   C8 #12     C7 #11     C6       43   1   1  37     5      17.937     1.312   0.200  -0.800   1.500
 N1   C8 #12     C7 #11     C9       43   1   1   2     0    -100.569     0.229   0.000   0.000   0.300
 N1   C8 #12     C7 #11     H7       43   1   1   5     0     136.480     0.248   0.000   0.000   0.300
 N1   C8 #12     N2 #16     C11      43   1   8   1     0      61.304    -0.230   0.000  -0.300   0.500
 N1   C8 #12     N2 #16     H13      43   1   8  23     0     -58.993    -0.220   0.000  -0.300   0.500
 C1   N1 #4      S1 #1      C12      37  43  18   1     0      85.809    -1.073   0.823  -1.220  -0.770
 C1   N1 #4      C8 #12     C7       37  43   1   1     5     -15.326     0.252   0.000   0.000   0.297
 C1   N1 #4      C8 #12     N2       37  43   1   8     0    -140.044     0.112   0.000   0.000   0.150
 C1   N1 #4      C8 #12     H8       37  43   1   5     0     100.318     0.114   0.000   0.000   0.150
 C1   C2 #6      C3 #7      C4       37  37  37  37     0      -0.772     0.001   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0     179.736     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.688     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H5       37  37  37   5     0    -178.879     0.003   0.000   7.000   0.000
 C1   C6 #10     C7 #11     C8       37  37   1   1     5     -14.930     0.000   0.000   0.000   0.000
 C1   C6 #10     C7 #11     C9       37  37   1   2     0     105.328     0.172   0.000   0.000   0.200
 C1   C6 #10     C7 #11     H7       37  37   1   5     0    -131.743     0.121   0.000  -0.420   0.391
 C2   C1 #5      N1 #4      C8       37  37  43   1     0    -168.502     0.238   0.000   2.000   1.800
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -1.519     0.005   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C7       37  37  37   1     0    -178.637     0.004   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -0.012     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H4       37  37  37   5     0    -179.962     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       1.529     0.005   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       0.060     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5       37  37  37   5     0     179.631     0.000   0.000   7.000   0.000
 C4   C3 #7      C2 #6      H2       37  37  37   5     0     178.280     0.006   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37   1     0     177.264     0.016   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0     179.479     0.001   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37   1   1     0     168.214     0.019   0.000   0.449   0.000
 C5   C6 #10     C7 #11     C9       37  37   1   2     0     -71.529     0.018   0.000   0.000   0.200
 C5   C6 #10     C7 #11     H7       37  37   1   5     0      51.401    -0.237   0.000  -0.420   0.391
 C6   C1 #5      N1 #4      C8       37  37  43   1     5       6.202     0.042   0.000   3.600   0.000
 C6   C1 #5      C2 #6      H2       37  37  37   5     0    -177.511     0.013   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0    -179.990     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     N2       37   1   1   8     0     143.508     0.200   0.000   0.000   0.300
 C6   C7 #11     C8 #12     H8       37   1   1   5     0     -96.574     0.260   0.000   0.000   0.389
 C6   C7 #11     C9 #13     C10      37   1   2   2     0    -107.490    -0.583   0.000   0.000  -0.650
 C6   C7 #11     C9 #13     H9       37   1   2   5     0      71.586     0.000   0.000   0.000   0.000
 C7   C6 #10     C5 #9      H5        1  37  37   5     0      -2.303     0.011   0.000   7.000   0.000
 C7   C8 #12     N2 #16     C11       1   1   8   1     0     -59.733     0.256  -0.439   0.786   0.272
 C7   C8 #12     N2 #16     H13       1   1   8  23     0     179.970     0.000  -0.428   0.323   0.280
 C7   C9 #13     C10 #14    C11       1   2   2   1     0      -1.077    -0.399  -0.403  12.000   0.000
 C7   C9 #13     C10 #14    H10       1   2   2   5     0     178.143     0.013   0.000  12.000   0.000
 C8   N1 #4      S1 #1      C12       1  43  18   1     0     -46.215    -1.002  -0.914  -0.482   0.179
 C8   C7 #11     C9 #13     C10       1   1   2   2     0       5.363    -1.108  -0.494   0.274  -0.630
 C8   C7 #11     C9 #13     H9        1   1   2   5     0    -175.560     0.005   0.075   0.000   0.358
 C8   N2 #16     C11 #15    C10       1   8   1   2     0      62.598    -0.234   0.000  -0.300   0.500
 C8   N2 #16     C11 #15    C12       1   8   1   1     0     -62.558     0.300  -0.439   0.786   0.272
 C8   N2 #16     C11 #15    H11       1   8   1   5     0     176.996     0.003   0.393  -0.385   0.562
 C9   C7 #11     C8 #12     N2        2   1   1   8     0      25.002     0.189   0.000   0.000   0.300
 C9   C7 #11     C8 #12     H8        2   1   1   5     0     144.920    -0.016   0.321  -0.411   0.144
 C9   C10 #14    C11 #15    N2        2   2   1   8     0     -32.856     0.227   0.541   0.539  -1.009
 C9   C10 #14    C11 #15    C12       2   2   1   1     0      95.219    -0.353  -0.494   0.274  -0.630
 C9   C10 #14    C11 #15    H11       2   2   1   5     0    -147.633    -0.379   0.501  -0.410  -0.535
 C10  C9 #13     C7 #11     H7        2   2   1   5     0     128.263    -0.668   0.501  -0.410  -0.535
 C10  C11 #15    N2 #16     H13       2   1   8  23     0    -178.473     0.000   0.594  -0.409   0.155
 C10  C11 #15    C12 #17    H121      2   1   1   5     0       2.335     0.464   0.321  -0.411   0.144
 C10  C11 #15    C12 #17    H122      2   1   1   5     0     124.055    -0.069   0.321  -0.411   0.144
 C11  C10 #14    C9 #13     H9        1   2   2   5     0     179.866     0.000   0.000  12.000   0.000
 C11  N2 #16     C8 #12     H8        1   8   1   5     0    -179.825     0.000   0.393  -0.385   0.562
 N2   C8 #12     C7 #11     H7        8   1   1   5     0     -97.949    -1.295  -0.744  -1.235   0.337
 N2   C11 #15    C10 #14    H10       8   1   2   5     0     147.908     0.315   0.000   0.204   0.464
 N2   C11 #15    C12 #17    H121      8   1   1   5     0     126.747    -0.616  -0.744  -1.235   0.337
 N2   C11 #15    C12 #17    H122      8   1   1   5     0    -111.534    -0.983  -0.744  -1.235   0.337
 C12  C11 #15    C10 #14    H10       1   1   2   5     0     -84.017     0.165   0.075   0.000   0.358
 C12  C11 #15    N2 #16     H13       1   1   8  23     0      56.371    -0.106  -0.428   0.323   0.280
 H2   C2 #6      C3 #7      H3        5  37  37   5     0      -1.212     0.003   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H4        5  37  37   5     0      -0.471     0.000   0.000   7.000   0.000
 H4   C4 #8      C5 #9      H5        5  37  37   5     0      -0.420     0.000   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5   1   1   5     0      21.969     0.301   0.284  -1.386   0.314
 H7   C7 #11     C9 #13     H9        5   1   2   5     0     -52.660    -0.557  -0.523  -0.228   0.208
 H8   C8 #12     N2 #16     H13       5   1   8  23     0      59.878    -0.443  -0.152  -0.440   0.357
 H9   C9 #13     C10 #14    H10       5   2   2   5     0      -0.914     0.003   0.000  12.000   0.000
 H10  C10 #14    C11 #15    H11       5   2   1   5     0      33.131    -0.462  -0.523  -0.228   0.208
 H11  C11 #15    N2 #16     H13       5   1   8  23     0     -64.075    -0.461  -0.152  -0.440   0.357
 H11  C11 #15    C12 #17    H121      5   1   1   5     0    -113.575    -0.774   0.284  -1.386   0.314
 H11  C11 #15    C12 #17    H122      5   1   1   5     0       8.145     0.555   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.0626


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -69.254    32.345    72.682   -40.337  -101.599     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      O1 #2       2.990    0.903    1.691   -0.788  -10.598  3.955  0.064 
 C1 #5      O2 #3       3.835   -0.062    0.095   -0.157   -8.292  3.955  0.064 
 C2 #6      S1 #1       3.343    0.561    1.566   -1.005  -14.675  4.100  0.133 
 C2 #6      O1 #2       3.014    0.809    1.558   -0.749   10.568  3.955  0.064 
 C2 #6      O2 #3       4.529   -0.042    0.011   -0.053    7.071  3.955  0.064 
 C3 #7      S1 #1       4.667   -0.089    0.025   -0.114  -14.074  4.100  0.133 
 C3 #7      O1 #2       4.265   -0.054    0.024   -0.078    7.504  3.955  0.064 
 C3 #7      N1 #4       3.751   -0.045    0.181   -0.226    6.808  4.055  0.068 
 C4 #8      N1 #4       4.183   -0.065    0.046   -0.111    8.152  4.055  0.068 
 C4 #8      C1 #5       2.768    4.343    6.311   -1.968   -2.638  4.193  0.068 
 C5 #9      S1 #1       4.960   -0.065    0.011   -0.076  -13.250  4.100  0.133 
 C5 #9      N1 #4       3.639   -0.013    0.261   -0.275    7.015  4.055  0.068 
 C5 #9      C2 #6       2.825    3.566    5.297   -1.731    1.949  4.193  0.068 
 C6 #10     S1 #1       3.728   -0.058    0.438   -0.496  -12.607  4.100  0.133 
 C6 #10     O1 #2       4.229   -0.056    0.027   -0.083    7.239  3.955  0.064 
 C6 #10     C3 #7       2.769    4.325    6.288   -1.963    1.902  4.193  0.068 
 C7 #11     S1 #1       3.762   -0.117    0.264   -0.382   24.533  3.968  0.135 
 C7 #11     C2 #6       3.701   -0.028    0.222   -0.249   -2.806  4.075  0.067 
 C7 #11     C3 #7       4.258   -0.062    0.038   -0.100   -3.257  4.075  0.067 
 C7 #11     C4 #8       3.832   -0.054    0.144   -0.199   -2.711  4.075  0.067 
 C8 #12     O1 #2       3.900   -0.067    0.048   -0.115  -25.641  3.795  0.069 
 C8 #12     O2 #3       3.139    0.215    0.689   -0.474  -31.762  3.795  0.069 
 C8 #12     C2 #6       3.694   -0.025    0.227   -0.253   -6.244  4.075  0.067 
 C8 #12     C3 #7       4.683   -0.043    0.011   -0.053   -6.586  4.075  0.067 
 C8 #12     C4 #8       4.703   -0.042    0.010   -0.052   -6.557  4.075  0.067 
 C8 #12     C5 #9       3.746   -0.039    0.191   -0.231   -6.158  4.075  0.067 
 C9 #13     S1 #1       4.181   -0.131    0.104   -0.235  -30.147  4.100  0.133 
 C9 #13     N1 #4       3.378    0.180    0.625   -0.445   14.502  4.055  0.068 
 C9 #13     C1 #5       3.334    0.448    1.049   -0.601   -4.222  4.193  0.068 
 C9 #13     C2 #6       4.548   -0.056    0.024   -0.080    3.122  4.193  0.068 
 C9 #13     C4 #8       4.479   -0.059    0.029   -0.088    3.170  4.193  0.068 
 C9 #13     C5 #9       3.257    0.648    1.346   -0.698    3.256  4.193  0.068 
 C10 #14    S1 #1       3.786   -0.086    0.363   -0.449  -24.940  4.100  0.133 
 C10 #14    O2 #3       4.540   -0.041    0.011   -0.052   13.552  3.955  0.064 
 C10 #14    N1 #4       3.532    0.040    0.374   -0.334   18.508  4.055  0.068 
 C10 #14    C1 #5       3.859   -0.041    0.192   -0.233   -4.872  4.193  0.068 
 C10 #14    C5 #9       4.371   -0.064    0.040   -0.103    3.247  4.193  0.068 
 C10 #14    C6 #10      3.432    0.264    0.762   -0.498    2.958  4.193  0.068 
 C10 #14    C8 #12      2.848    2.389    3.733   -1.343  -15.495  4.075  0.067 
 C11 #15    O1 #2       3.933   -0.066    0.044   -0.109  -16.591  3.795  0.069 
 C11 #15    O2 #3       3.180    0.160    0.596   -0.436  -20.461  3.795  0.069 
 C11 #15    N1 #4       2.914    1.198    2.142   -0.943  -23.760  3.914  0.070 
 C11 #15    C1 #5       3.757   -0.042    0.184   -0.226    7.085  4.075  0.067 
 C11 #15    C6 #10      3.822   -0.053    0.149   -0.202   -5.024  4.075  0.067 
 C11 #15    C7 #11      2.925    1.196    2.125   -0.929    9.626  3.938  0.068 
 N2 #16     S1 #1       2.837    4.405    7.015   -2.610 -103.474  4.013  0.139 
 N2 #16     O1 #2       4.240   -0.054    0.020   -0.074   45.283  3.850  0.070 
 N2 #16     O2 #3       2.899    1.035    1.914   -0.879   65.875  3.850  0.070 
 N2 #16     C1 #5       3.567    0.052    0.403   -0.351  -12.333  4.115  0.069 
 N2 #16     C6 #10      3.622    0.018    0.336   -0.318    8.760  4.115  0.069 
 N2 #16     C9 #13      2.805    3.233    4.873   -1.640   22.625  4.115  0.069 
 C12 #17    C1 #5       3.439    0.128    0.529   -0.401    1.495  4.075  0.067 
 C12 #17    C2 #6       4.307   -0.060    0.033   -0.093   -1.203  4.075  0.067 
 C12 #17    C6 #10      3.959   -0.065    0.096   -0.161   -1.250  4.075  0.067 
 C12 #17    C7 #11      3.624   -0.041    0.192   -0.233    2.679  3.938  0.068 
 C12 #17    C8 #12      2.981    0.932    1.754   -0.822    5.408  3.938  0.068 
 C12 #17    C9 #13      3.358    0.225    0.693   -0.468   -2.216  4.075  0.067 
 H2 #18     S1 #1       3.218    0.009    0.252   -0.243   20.312  3.643  0.054 
 H2 #18     O1 #2       2.551    0.471    0.888   -0.417  -12.450  3.368  0.034 
 H2 #18     N1 #4       2.824    0.207    0.475   -0.269   -9.004  3.563  0.030 
 H2 #18     C4 #8       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H2 #18     C5 #9       3.910   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H2 #18     C6 #10      3.410   -0.006    0.093   -0.098   -1.550  3.793  0.025 
 H3 #19     C1 #5       3.375    0.000    0.105   -0.105    2.170  3.793  0.025 
 H3 #19     C5 #9       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H3 #19     C6 #10      3.857   -0.024    0.020   -0.044   -1.830  3.793  0.025 
 H3 #19     H2 #18      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H4 #20     C1 #5       3.856   -0.024    0.020   -0.044    2.538  3.793  0.025 
 H4 #20     C2 #6       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H4 #20     C6 #10      3.381   -0.001    0.102   -0.104   -1.562  3.793  0.025 
 H4 #20     H3 #19      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H5 #21     C1 #5       3.410   -0.006    0.093   -0.098    2.149  3.793  0.025 
 H5 #21     C2 #6       3.910   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H5 #21     C3 #7       3.417   -0.007    0.090   -0.097   -1.617  3.793  0.025 
 H5 #21     C7 #11      2.890    0.156    0.389   -0.233    3.579  3.599  0.028 
 H5 #21     C9 #13      3.313    0.012    0.131   -0.119   -4.269  3.793  0.025 
 H5 #21     H4 #20      2.488    0.050    0.186   -0.136    2.208  2.970  0.022 
 H7 #22     N1 #4       3.290   -0.019    0.081   -0.100    0.000  3.563  0.030 
 H7 #22     C1 #5       3.210    0.043    0.189   -0.145    0.000  3.793  0.025 
 H7 #22     C5 #9       2.919    0.268    0.537   -0.268    0.000  3.793  0.025 
 H7 #22     C10 #14     3.242    0.032    0.169   -0.137    0.000  3.793  0.025 
 H7 #22     C11 #15     3.746   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H7 #22     N2 #16      3.095    0.053    0.220   -0.167    0.000  3.667  0.028 
 H7 #22     H5 #21      2.907   -0.021    0.028   -0.050    0.000  2.970  0.022 
 H8 #23     S1 #1       3.402   -0.041    0.128   -0.170    0.000  3.643  0.054 
 H8 #23     O2 #3       3.526   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H8 #23     C1 #5       2.909    0.281    0.555   -0.274    0.000  3.793  0.025 
 H8 #23     C6 #10      2.924    0.262    0.527   -0.265    0.000  3.793  0.025 
 H8 #23     C9 #13      3.432   -0.009    0.086   -0.094    0.000  3.793  0.025 
 H8 #23     C10 #14     3.828   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H8 #23     C11 #15     3.337   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H8 #23     H7 #22      2.333    0.173    0.380   -0.206    0.000  2.970  0.022 
 H9 #24     C1 #5       4.018   -0.022    0.012   -0.034    2.437  3.793  0.025 
 H9 #24     C5 #9       3.255    0.028    0.161   -0.133   -2.261  3.793  0.025 
 H9 #24     C6 #10      2.934    0.249    0.508   -0.259   -1.796  3.793  0.025 
 H9 #24     C8 #12      3.583   -0.028    0.030   -0.058    6.435  3.599  0.028 
 H9 #24     C11 #15     3.492   -0.027    0.041   -0.068    4.306  3.599  0.028 
 H9 #24     N2 #16      3.862   -0.025    0.014   -0.040  -11.460  3.667  0.028 
 H9 #24     H5 #21      2.990   -0.021    0.020   -0.041    2.458  2.970  0.022 
 H9 #24     H7 #22      2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H10 #25    C7 #11      3.484   -0.027    0.042   -0.069    2.978  3.599  0.028 
 H10 #25    N2 #16      3.370   -0.016    0.080   -0.096   -9.831  3.667  0.028 
 H10 #25    C12 #17     3.040    0.052    0.220   -0.168    1.272  3.599  0.028 
 H10 #25    H9 #24      2.441    0.077    0.231   -0.154    2.250  2.970  0.022 
 H11 #26    S1 #1       3.494   -0.050    0.092   -0.142    0.000  3.643  0.054 
 H11 #26    O2 #3       3.619   -0.029    0.014   -0.043    0.000  3.368  0.034 
 H11 #26    C7 #11      3.894   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H11 #26    C8 #12      3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H11 #26    C9 #13      3.293    0.017    0.141   -0.123    0.000  3.793  0.025 
 H11 #26    H10 #25     2.401    0.107    0.278   -0.172    0.000  2.970  0.022 
 H121 #27   O1 #2       2.696    0.202    0.494   -0.292    0.000  3.368  0.034 
 H121 #27   O2 #3       3.494   -0.033    0.021   -0.054    0.000  3.368  0.034 
 H121 #27   N1 #4       3.036    0.043    0.212   -0.169    0.000  3.563  0.030 
 H121 #27   C1 #5       3.331    0.008    0.123   -0.115    0.000  3.793  0.025 
 H121 #27   C2 #6       4.019   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H121 #27   C6 #10      3.762   -0.025    0.027   -0.052    0.000  3.793  0.025 
 H121 #27   C7 #11      3.705   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H121 #27   C8 #12      3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H121 #27   C9 #13      3.244    0.031    0.167   -0.136    0.000  3.793  0.025 
 H121 #27   C10 #14     2.527    1.444    2.117   -0.674    0.000  3.793  0.025 
 H121 #27   N2 #16      3.332   -0.012    0.092   -0.104    0.000  3.667  0.028 
 H121 #27   H10 #25     2.886   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H121 #27   H11 #26     2.874   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H122 #28   O1 #2       2.988    0.002    0.152   -0.150    0.000  3.368  0.034 
 H122 #28   O2 #3       2.729    0.163    0.434   -0.270    0.000  3.368  0.034 
 H122 #28   N1 #4       3.605   -0.029    0.026   -0.055    0.000  3.563  0.030 
 H122 #28   C10 #14     3.268    0.024    0.154   -0.130    0.000  3.793  0.025 
 H122 #28   N2 #16      3.211    0.012    0.143   -0.132    0.000  3.667  0.028 
 H122 #28   H11 #26     2.266    0.267    0.516   -0.249    0.000  2.970  0.022 
 H13 #29    S1 #1       2.680    0.303    0.811   -0.507   58.360  3.305  0.065 
 H13 #29    O2 #3       2.236   -0.003    0.073   -0.076  -33.987  2.494  0.019 
 H13 #29    N1 #4       2.670   -0.017    0.012   -0.029  -22.831  2.602  0.017 
 H13 #29    C7 #11      3.409   -0.031    0.020   -0.051    7.301  3.276  0.033 
 H13 #29    C10 #14     3.329   -0.031    0.041   -0.072   -7.647  3.403  0.031 
 H13 #29    C12 #17     2.746    0.076    0.284   -0.208    3.374  3.276  0.033 
 H13 #29    H8 #23      2.350    0.044    0.173   -0.130    0.000  2.792  0.021 
 H13 #29    H11 #26     2.393    0.025    0.140   -0.115    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAHSUC

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           7
      PI PAIR ON SP2-N           9
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C2 #2        37    N3 #3        58    C4 #4        37
 C5 #5        37    C6 #6        37    N7 #7        10    C8 #8         3
 N9 #9        10    O10 #10       7    C11 #11       1    C12 #12       1
 N13 #13      40    C14 #14       1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20       28
 H7 #21        5    H8 #22        5    H9 #23       28    H5L #24       5
 H1L #25       5    H4L #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C2 #2       CB     N3 #3       NPD+   C4 #4       CB  
 C5 #5       CB     C6 #6       CB     N7 #7       NC=O   C8 #8       CONN
 N9 #9       NC=O   O10 #10     O=CN   C11 #11     CR     C12 #12     CR  
 N13 #13     NC=N   C14 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HNCO
 H7 #21      HC     H8 #22      HC     H9 #23      HNCN   H5L #24     HC  
 H1L #25     HC     H4L #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C2 #2      0.521    N3 #3     -0.210    C4 #4      0.478
 C5 #5      0.117    C6 #6      0.410    N7 #7     -0.547    C8 #8      0.690
 N9 #9     -0.477    O10 #10   -0.570    C11 #11    0.300    C12 #12    0.488
 N13 #13   -0.869    C14 #14    0.369    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.370
 H7 #21     0.150    H8 #22     0.000    H9 #23     0.400    H5L #24    0.000
 H1L #25    0.000    H4L #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N3 #3      1.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    O10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N13 #13    0.000    C14 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H5L #24    0.000
 H1L #25    0.000    H4L #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -58.35213
 
 Bond Stretching          2.04595
 Angle Bending           28.13713
 Out-of-Plane Bending    -0.80048
 Stretch-Bend            -2.08405
 Bond Torsion
     Rotatable Bonds      3.35880
     Ring Bonds           0.68400
     Total Torsion        4.04280
 Nonbonded
     vdW Repulsion       47.42625
     vdW Attraction     -24.91562
     Net vdW             22.51063
 Electrostatic         -112.20411
 
     RMS gradient =  3.46E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         38   37     0      1.355    1.333    0.022     0.194     5.737
 N1 #1      C6 #6         38   37     0      1.344    1.333    0.011     0.045     5.737
 C2 #2      N3 #3         37   58     0      1.349    1.326    0.023     0.275     7.432
 C2 #2      H7 #21        37    5     0      1.088    1.084    0.004     0.005     5.306
 N3 #3      C4 #4         58   37     0      1.343    1.326    0.017     0.157     7.432
 N3 #3      C12 #12       58    1     0      1.457    1.451    0.006     0.013     4.329
 C4 #4      C5 #5         37   37     0      1.397    1.374    0.023     0.200     5.573
 C4 #4      N9 #9         37   10     0      1.408    1.395    0.013     0.065     5.482
 C5 #5      C6 #6         37   37     0      1.376    1.374    0.002     0.001     5.573
 C5 #5      N7 #7         37   10     0      1.391    1.395   -0.004     0.006     5.482
 C6 #6      N13 #13       37   40     0      1.395    1.398   -0.003     0.004     6.168
 N7 #7      C8 #8         10    3     0      1.394    1.369    0.025     0.256     5.829
 N7 #7      H6 #20        10   28     0      1.011    1.015   -0.004     0.006     6.663
 C8 #8      N9 #9          3   10     0      1.413    1.369    0.044     0.731     5.829
 C8 #8      O10 #10        3    7     0      1.216    1.222   -0.006     0.038    12.950
 N9 #9      C11 #11       10    1     0      1.433    1.436   -0.003     0.002     4.664
 C11 #11    H5 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    H8 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #11    H5L #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #12    H1 #15         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C12 #12    H3 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #12    H1L #25        1    5     0      1.092    1.093   -0.001     0.000     4.766
 N13 #13    C14 #14       40    1     0      1.457    1.446    0.011     0.042     4.922
 N13 #13    H9 #23        40   28     0      1.018    1.018    0.000     0.000     6.576
 C14 #14    H2 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #14    H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #14    H4L #26        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.0459


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     118.281    115.406      2.875      0.193      1.085
 N1   C2 #2      N3    38   37   58    0     125.591    128.362     -2.771      0.168      0.979
 N1   C2 #2      H7    38   37    5    0     115.883    115.588      0.295      0.001      0.693
 N3   C2 #2      H7    58   37    5    0     118.526    113.316      5.210      0.401      0.699
 C2   N3 #3      C4    37   58   37    0     116.650    122.710     -6.060      0.836      0.996
 C2   N3 #3      C12   37   58    1    0     120.136    119.236      0.900      0.018      1.003
 C4   N3 #3      C12   37   58    1    0     123.212    119.236      3.976      0.338      1.003
 N3   C4 #4      C5    58   37   37    0     119.683    120.052     -0.369      0.003      1.014
 N3   C4 #4      N9    58   37   10    0     133.794    120.925     12.869      3.559      1.077
 C5   C4 #4      N9    37   37   10    0     106.519    117.918    -11.399      3.152      1.025
 C4   C5 #5      C6    37   37   37    0     121.373    119.977      1.396      0.028      0.669
 C4   C5 #5      N7    37   37   10    0     109.070    117.918     -8.848      1.868      1.025
 C6   C5 #5      N7    37   37   10    0     129.550    117.918     11.632      2.793      1.025
 N1   C6 #6      C5    38   37   37    0     118.415    126.139     -7.724      0.821      0.596
 N1   C6 #6      N13   38   37   40    0     121.321    123.755     -2.434      0.135      1.024
 C5   C6 #6      N13   37   37   40    0     120.166    121.633     -1.467      0.050      1.045
 C5   N7 #7      C8    37   10    3    0     108.744    118.596     -9.852      2.326      1.023
 C5   N7 #7      H6    37   10   28    0     127.132    118.227      8.905      1.024      0.628
 C8   N7 #7      H6     3   10   28    0     123.982    120.277      3.705      0.169      0.575
 N7   C8 #8      N9    10    3   10    0     106.700    114.923     -8.223      2.526      1.612
 N7   C8 #8      O10   10    3    7    0     125.859    127.152     -1.293      0.034      0.907
 N9   C8 #8      O10   10    3    7    0     127.440    127.152      0.288      0.002      0.907
 C4   N9 #9      C8    37   10    3    0     108.956    118.596     -9.640      2.224      1.023
 C4   N9 #9      C11   37   10    1    0     127.995    116.332     11.663      2.843      1.038
 C8   N9 #9      C11    3   10    1    0     123.009    119.600      3.409      0.204      0.821
 N9   C11 #11    H5    10    1    5    0     109.486    107.646      1.840      0.054      0.740
 N9   C11 #11    H8    10    1    5    0     110.647    107.646      3.001      0.143      0.740
 N9   C11 #11    H5L   10    1    5    0     109.413    107.646      1.767      0.050      0.740
 H5   C11 #11    H8     5    1    5    0     108.452    108.836     -0.384      0.002      0.516
 H5   C11 #11    H5L    5    1    5    0     110.402    108.836      1.566      0.027      0.516
 H8   C11 #11    H5L    5    1    5    0     108.429    108.836     -0.407      0.002      0.516
 N3   C12 #12    H1    58    1    5    0     108.302    105.481      2.821      0.128      0.750
 N3   C12 #12    H3    58    1    5    0     110.120    105.481      4.639      0.342      0.750
 N3   C12 #12    H1L   58    1    5    0     108.322    105.481      2.841      0.130      0.750
 H1   C12 #12    H3     5    1    5    0     109.053    108.836      0.217      0.001      0.516
 H1   C12 #12    H1L    5    1    5    0     111.901    108.836      3.065      0.104      0.516
 H3   C12 #12    H1L    5    1    5    0     109.131    108.836      0.295      0.001      0.516
 C6   N13 #13    C14   37   40    1    0     115.981    107.349      8.632      1.282      0.835
 C6   N13 #13    H9    37   40   28    0     111.491    110.288      1.203      0.021      0.662
 C14  N13 #13    H9     1   40   28    0     111.359    112.374     -1.015      0.016      0.689
 N13  C14 #14    H2    40    1    5    0     109.029    109.870     -0.841      0.011      0.719
 N13  C14 #14    H4    40    1    5    0     111.313    109.870      1.443      0.032      0.719
 N13  C14 #14    H4L   40    1    5    0     111.377    109.870      1.507      0.035      0.719
 H2   C14 #14    H4     5    1    5    0     107.833    108.836     -1.003      0.011      0.516
 H2   C14 #14    H4L    5    1    5    0     107.511    108.836     -1.325      0.020      0.516
 H4   C14 #14    H4L    5    1    5    0     109.636    108.836      0.800      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =    28.1371


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     118.281      2.875      0.022     -0.055     -0.342
 C6   N1 #1      C2    37   38   37    0     118.281      2.875      0.011     -0.026     -0.342
 N1   C2 #2      N3    38   37   58    0     125.591     -2.771      0.022     -0.046      0.300
 N3   C2 #2      N1    58   37   38    0     125.591     -2.771      0.023     -0.048      0.300
 N1   C2 #2      H7    38   37    5    0     115.883      0.295      0.022      0.006      0.389
 H7   C2 #2      N1     5   37   38    0     115.883      0.295      0.004      0.001      0.267
 N3   C2 #2      H7    58   37    5    0     118.526      5.210      0.023      0.091      0.300
 H7   C2 #2      N3     5   37   58    0     118.526      5.210      0.004      0.005      0.100
 C2   N3 #3      C4    37   58   37    0     116.650     -6.060      0.023     -0.106      0.300
 C4   N3 #3      C2    37   58   37    0     116.650     -6.060      0.017     -0.080      0.300
 C2   N3 #3      C12   37   58    1    0     120.136      0.900      0.023      0.016      0.300
 C12  N3 #3      C2     1   58   37    0     120.136      0.900      0.006      0.004      0.300
 C4   N3 #3      C12   37   58    1    0     123.212      3.976      0.017      0.052      0.300
 C12  N3 #3      C4     1   58   37    0     123.212      3.976      0.006      0.019      0.300
 N3   C4 #4      C5    58   37   37    0     119.683     -0.369      0.017     -0.005      0.300
 C5   C4 #4      N3    37   37   58    0     119.683     -0.369      0.023     -0.006      0.300
 N3   C4 #4      N9    58   37   10    0     133.794     12.869      0.017      0.169      0.300
 N9   C4 #4      N3    10   37   58    0     133.794     12.869      0.013      0.126      0.300
 C5   C4 #4      N9    37   37   10    0     106.519    -11.399      0.023     -0.196      0.300
 N9   C4 #4      C5    10   37   37    0     106.519    -11.399      0.013     -0.112      0.300
 C4   C5 #5      C6    37   37   37    0     121.373      1.396      0.023     -0.033     -0.411
 C6   C5 #5      C4    37   37   37    0     121.373      1.396      0.002     -0.002     -0.411
 C4   C5 #5      N7    37   37   10    0     109.070     -8.848      0.023     -0.152      0.300
 N7   C5 #5      C4    10   37   37    0     109.070     -8.848     -0.004      0.025      0.300
 C6   C5 #5      N7    37   37   10    0     129.550     11.632      0.002      0.015      0.300
 N7   C5 #5      C6    10   37   37    0     129.550     11.632     -0.004     -0.033      0.300
 N1   C6 #6      C5    38   37   37    0     118.415     -7.724      0.011      0.095     -0.466
 C5   C6 #6      N1    37   37   38    0     118.415     -7.724      0.002      0.014     -0.424
 N1   C6 #6      N13   38   37   40    0     121.321     -2.434      0.011     -0.019      0.300
 N13  C6 #6      N1    40   37   38    0     121.321     -2.434     -0.003      0.006      0.300
 C5   C6 #6      N13   37   37   40    0     120.166     -1.467      0.002     -0.003      0.429
 N13  C6 #6      C5    40   37   37    0     120.166     -1.467     -0.003      0.010      0.901
 C5   N7 #7      C8    37   10    3    0     108.744     -9.852     -0.004      0.028      0.300
 C8   N7 #7      C5     3   10   37    0     108.744     -9.852      0.025     -0.188      0.300
 C5   N7 #7      H6    37   10   28    0     127.132      8.905     -0.004     -0.025      0.300
 H6   N7 #7      C5    28   10   37    0     127.132      8.905     -0.004     -0.008      0.100
 C8   N7 #7      H6     3   10   28    0     123.982      3.705      0.025      0.032      0.137
 H6   N7 #7      C8    28   10    3    0     123.982      3.705     -0.004     -0.002      0.066
 N7   C8 #8      N9    10    3   10    0     106.700     -8.223      0.025     -0.549      1.050
 N9   C8 #8      N7    10    3   10    0     106.700     -8.223      0.044     -0.946      1.050
 N7   C8 #8      O10   10    3    7    0     125.859     -1.293      0.025     -0.029      0.353
 O10  C8 #8      N7     7    3   10    0     125.859     -1.293     -0.006      0.016      0.771
 N9   C8 #8      O10   10    3    7    0     127.440      0.288      0.044      0.011      0.353
 O10  C8 #8      N9     7    3   10    0     127.440      0.288     -0.006     -0.004      0.771
 C4   N9 #9      C8    37   10    3    0     108.956     -9.640      0.013     -0.094      0.300
 C8   N9 #9      C4     3   10   37    0     108.956     -9.640      0.044     -0.317      0.300
 C4   N9 #9      C11   37   10    1    0     127.995     11.663      0.013      0.114      0.300
 C11  N9 #9      C4     1   10   37    0     127.995     11.663     -0.003     -0.023      0.300
 C8   N9 #9      C11    3   10    1    0     123.009      3.409      0.044      0.127      0.340
 C11  N9 #9      C8     1   10    3    0     123.009      3.409     -0.003      0.000     -0.021
 N9   C11 #11    H5    10    1    5    0     109.486      1.840     -0.003     -0.003      0.261
 H5   C11 #11    N9     5    1   10    0     109.486      1.840      0.000      0.000      0.043
 N9   C11 #11    H8    10    1    5    0     110.647      3.001     -0.003     -0.005      0.261
 H8   C11 #11    N9     5    1   10    0     110.647      3.001      0.001      0.000      0.043
 N9   C11 #11    H5L   10    1    5    0     109.413      1.767     -0.003     -0.003      0.261
 H5L  C11 #11    N9     5    1   10    0     109.413      1.767      0.000      0.000      0.043
 H5   C11 #11    H8     5    1    5    0     108.452     -0.384      0.000      0.000      0.115
 H8   C11 #11    H5     5    1    5    0     108.452     -0.384      0.001      0.000      0.115
 H5   C11 #11    H5L    5    1    5    0     110.402      1.566      0.000      0.000      0.115
 H5L  C11 #11    H5     5    1    5    0     110.402      1.566      0.000      0.000      0.115
 H8   C11 #11    H5L    5    1    5    0     108.429     -0.407      0.001      0.000      0.115
 H5L  C11 #11    H8     5    1    5    0     108.429     -0.407      0.000      0.000      0.115
 N3   C12 #12    H1    58    1    5    0     108.302      2.821      0.006      0.014      0.300
 H1   C12 #12    N3     5    1   58    0     108.302      2.821     -0.001     -0.001      0.100
 N3   C12 #12    H3    58    1    5    0     110.120      4.639      0.006      0.023      0.300
 H3   C12 #12    N3     5    1   58    0     110.120      4.639      0.000      0.000      0.100
 N3   C12 #12    H1L   58    1    5    0     108.322      2.841      0.006      0.014      0.300
 H1L  C12 #12    N3     5    1   58    0     108.322      2.841     -0.001     -0.001      0.100
 H1   C12 #12    H3     5    1    5    0     109.053      0.217     -0.001      0.000      0.115
 H3   C12 #12    H1     5    1    5    0     109.053      0.217      0.000      0.000      0.115
 H1   C12 #12    H1L    5    1    5    0     111.901      3.065     -0.001     -0.001      0.115
 H1L  C12 #12    H1     5    1    5    0     111.901      3.065     -0.001     -0.001      0.115
 H3   C12 #12    H1L    5    1    5    0     109.131      0.295      0.000      0.000      0.115
 H1L  C12 #12    H3     5    1    5    0     109.131      0.295     -0.001      0.000      0.115
 C6   N13 #13    C14   37   40    1    0     115.981      8.632     -0.003     -0.039      0.590
 C14  N13 #13    C6     1   40   37    0     115.981      8.632      0.011      0.036      0.153
 C6   N13 #13    H9    37   40   28    0     111.491      1.203     -0.003     -0.004      0.423
 H9   N13 #13    C6    28   40   37    0     111.491      1.203      0.000      0.000      0.186
 C14  N13 #13    H9     1   40   28    0     111.359     -1.015      0.011     -0.007      0.238
 H9   N13 #13    C14   28   40    1    0     111.359     -1.015      0.000      0.000      0.091
 N13  C14 #14    H2    40    1    5    0     109.029     -0.841      0.011     -0.008      0.335
 H2   C14 #14    N13    5    1   40    0     109.029     -0.841      0.002      0.000      0.023
 N13  C14 #14    H4    40    1    5    0     111.313      1.443      0.011      0.013      0.335
 H4   C14 #14    N13    5    1   40    0     111.313      1.443      0.002      0.000      0.023
 N13  C14 #14    H4L   40    1    5    0     111.377      1.507      0.011      0.014      0.335
 H4L  C14 #14    N13    5    1   40    0     111.377      1.507      0.002      0.000      0.023
 H2   C14 #14    H4     5    1    5    0     107.833     -1.003      0.002      0.000      0.115
 H4   C14 #14    H2     5    1    5    0     107.833     -1.003      0.002     -0.001      0.115
 H2   C14 #14    H4L    5    1    5    0     107.511     -1.325      0.002     -0.001      0.115
 H4L  C14 #14    H2     5    1    5    0     107.511     -1.325      0.002     -0.001      0.115
 H4   C14 #14    H4L    5    1    5    0     109.636      0.800      0.002      0.001      0.115
 H4L  C14 #14    H4     5    1    5    0     109.636      0.800      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.0840


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   N3   H7 #21        38 37 58  5        -0.158       0.000      0.035
 N1   C2   H7   N3 #3         38 37  5 58         0.143       0.000      0.035
 N3   C2   H7   N1 #1         58 37  5 38        -0.147       0.000      0.035
 C2   N3   C4   C12 #12       37 58 37  1        -0.458       0.000      0.025
 C2   N3   C12  C4 #4         37 58  1 37         0.473       0.000      0.025
 C4   N3   C12  C2 #2         37 58  1 37        -0.489       0.000      0.025
 N3   C4   C5   N9 #9         58 37 37 10        -0.613       0.000      0.035
 N3   C4   N9   C5 #5         58 37 10 37         0.737       0.000      0.035
 C5   C4   N9   N3 #3         37 37 10 58        -0.555       0.000      0.035
 C4   C5   C6   N7 #7         37 37 37 10        -0.870       0.001      0.035
 C4   C5   N7   C6 #6         37 37 10 37         0.786       0.000      0.035
 C6   C5   N7   C4 #4         37 37 10 37        -0.963       0.001      0.035
 N1   C6   C5   N13 #13       38 37 37 40         3.056       0.007      0.035
 N1   C6   N13  C5 #5         38 37 40 37        -3.146       0.008      0.035
 C5   C6   N13  N1 #1         37 37 40 38         3.108       0.007      0.035
 C5   N7   C8   H6 #20        37 10  3 28         3.376      -0.005     -0.020
 C5   N7   H6   C8 #8         37 10 28  3        -4.011      -0.007     -0.020
 C8   N7   H6   C5 #5          3 10 28 37         3.856      -0.007     -0.020
 N7   C8   N9   O10 #10       10  3 10  7         0.206       0.000      0.113
 N7   C8   O10  N9 #9         10  3  7 10        -0.243       0.000      0.113
 N9   C8   O10  N7 #7         10  3  7 10         0.248       0.000      0.113
 C4   N9   C8   C11 #11       37 10  3  1        -1.780      -0.001     -0.020
 C4   N9   C11  C8 #8         37 10  1  3         2.137      -0.002     -0.020
 C8   N9   C11  C4 #4          3 10  1 37        -2.008      -0.002     -0.020
 C6   N13  C14  H9 #23        37 40  1 28        46.439      -0.284     -0.006
 C6   N13  H9   C14 #14       37 40 28  1       -44.433      -0.260     -0.006
 C14  N13  H9   C6 #6          1 40 28 37        44.383      -0.259     -0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8005


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C4       38  37  58  37     0       0.358     0.000   0.000   6.000   0.000
 N1   C2 #2      N3 #3      C12      38  37  58   1     0     179.829     0.000   0.000   6.000   0.000
 N1   C6 #6      C5 #5      C4       38  37  37  37     0       0.942     0.002   0.000   7.000   0.000
 N1   C6 #6      C5 #5      N7       38  37  37  10     0    -177.931     0.009   0.000   7.000   0.000
 N1   C6 #6      N13 #13    C14      38  37  40   1     0      -4.184     0.021   0.000   4.000   0.000
 N1   C6 #6      N13 #13    H9       38  37  40  28     0    -133.035     2.137   0.000   4.000   0.000
 C2   N1 #1      C6 #6      C5       37  38  37  37     0      -0.915     0.002   0.000   7.000   0.000
 C2   N1 #1      C6 #6      N13      37  38  37  40     0    -177.337     0.015   0.000   7.000   0.000
 C2   N3 #3      C4 #4      C5       37  58  37  37     0      -0.339     0.000   0.000   6.000   0.000
 C2   N3 #3      C4 #4      N9       37  58  37  10     0     178.812     0.003   0.000   6.000   0.000
 C2   N3 #3      C12 #12    H1       37  58   1   5     0     120.157     0.000   0.000   0.000   0.000
 C2   N3 #3      C12 #12    H3       37  58   1   5     0       0.990     0.000   0.000   0.000   0.000
 C2   N3 #3      C12 #12    H1L      37  58   1   5     0    -118.283     0.000   0.000   0.000   0.000
 N3   C2 #2      N1 #1      C6       58  37  38  37     0       0.288     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      C6       58  37  37  37     0      -0.297     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      N7       58  37  37  10     0     178.783     0.003   0.000   7.000   0.000
 N3   C4 #4      N9 #9      C8       58  37  10   3     0    -178.228     0.006   0.000   6.000   0.000
 N3   C4 #4      N9 #9      C11      58  37  10   1     0      -0.488     0.000   0.000   6.000   0.000
 C4   N3 #3      C2 #2      H7       37  58  37   5     0    -179.461     0.001   0.000   6.000   0.000
 C4   N3 #3      C12 #12    H1       37  58   1   5     0     -60.409     0.000   0.000   0.000   0.000
 C4   N3 #3      C12 #12    H3       37  58   1   5     0    -179.576     0.000   0.000   0.000   0.000
 C4   N3 #3      C12 #12    H1L      37  58   1   5     0      61.151     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      N13      37  37  37  40     0     177.407     0.014   0.000   7.000   0.000
 C4   C5 #5      N7 #7      C8       37  37  10   3     0      -0.065     0.000   0.000   6.000   0.000
 C4   C5 #5      N7 #7      H6       37  37  10  28     0    -175.830     0.032   0.000   6.000   0.000
 C4   N9 #9      C8 #8      N7       37  10   3  10     0      -1.045     0.002   0.000   6.000   0.000
 C4   N9 #9      C8 #8      O10      37  10   3   7     0     178.696     0.003   0.000   6.000   0.000
 C4   N9 #9      C11 #11    H5       37  10   1   5     0      60.351     0.000   0.000   0.000   0.300
 C4   N9 #9      C11 #11    H8       37  10   1   5     0     179.830     0.000   0.000   0.000   0.300
 C4   N9 #9      C11 #11    H5L      37  10   1   5     0     -60.765     0.000   0.000   0.000   0.300
 C5   C4 #4      N3 #3      C12      37  37  58   1     0    -179.791     0.000   0.000   6.000   0.000
 C5   C4 #4      N9 #9      C8       37  37  10   3     0       1.003     0.002   0.000   6.000   0.000
 C5   C4 #4      N9 #9      C11      37  37  10   1     0     178.743     0.003   0.000   6.000   0.000
 C5   C6 #6      N13 #13    C14      37  37  40   1     0     179.455     0.000   0.000   4.336   0.370
 C5   C6 #6      N13 #13    H9       37  37  40  28     0      50.605     2.353   0.715   2.628   3.355
 C5   N7 #7      C8 #8      N9       37  10   3  10     0       0.680     0.001   0.000   6.000   0.000
 C5   N7 #7      C8 #8      O10      37  10   3   7     0    -179.066     0.002   0.000   6.000   0.000
 C6   N1 #1      C2 #2      H7       37  38  37   5     0    -179.888     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      N9       37  37  37  10     0    -179.657     0.000   0.000   7.000   0.000
 C6   C5 #5      N7 #7      C8       37  37  10   3     0     178.916     0.002   0.000   6.000   0.000
 C6   C5 #5      N7 #7      H6       37  37  10  28     0       3.151     0.018   0.000   6.000   0.000
 C6   N13 #13    C14 #14    H2       37  40   1   5     0     178.995     0.000   0.000   0.000   0.329
 C6   N13 #13    C14 #14    H4       37  40   1   5     0     -62.171     0.001   0.000   0.000   0.329
 C6   N13 #13    C14 #14    H4L      37  40   1   5     0      60.518     0.000   0.000   0.000   0.329
 N7   C5 #5      C4 #4      N9       10  37  37  10     0      -0.578     0.001   0.000   7.000   0.000
 N7   C5 #5      C6 #6      N13      10  37  37  40     0      -1.465     0.005   0.000   7.000   0.000
 N7   C8 #8      N9 #9      C11      10   3  10   1     0    -178.921     0.002   0.000   6.000   0.000
 C8   N9 #9      C11 #11    H5        3  10   1   5     0    -122.198     0.507  -2.099   1.363   0.021
 C8   N9 #9      C11 #11    H8        3  10   1   5     0      -2.718    -2.074  -2.099   1.363   0.021
 C8   N9 #9      C11 #11    H5L       3  10   1   5     0     116.687     0.531  -2.099   1.363   0.021
 N9   C4 #4      N3 #3      C12      10  37  58   1     0      -0.640     0.001   0.000   6.000   0.000
 N9   C8 #8      N7 #7      H6       10   3  10  28     0     176.607     0.022   0.000   3.495   1.291
 O10  C8 #8      N7 #7      H6        7   3  10  28     0      -3.139     0.998   1.435   4.975  -0.454
 O10  C8 #8      N9 #9      C11       7   3  10   1     0       0.819    -0.465  -0.319   6.294  -0.147
 C12  N3 #3      C2 #2      H7        1  58  37   5     0       0.009     0.000   0.000   6.000   0.000
 H2   C14 #14    N13 #13    H9        5   1  40  28     0     -52.090    -0.052   0.000  -0.097   0.203
 H4   C14 #14    N13 #13    H9        5   1  40  28     0      66.744    -0.076   0.000  -0.097   0.203
 H9   N13 #13    C14 #14    H4L      28  40   1   5     0    -170.567     0.010   0.000  -0.097   0.203

   TOTAL TORSION STRAIN ENERGY =     4.0428


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -86.335    22.511    47.426   -24.916  -112.204     3.359

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.742    2.845    4.327   -1.482  -26.433  3.995  0.065 
 C5 #5      C2 #2       2.640    6.674    9.326   -2.652    5.643  4.193  0.068 
 C6 #6      N3 #3       2.778    2.310    3.608   -1.298   -7.582  3.975  0.064 
 N7 #7      N1 #1       3.674   -0.068    0.116   -0.184   22.683  3.816  0.072 
 N7 #7      C2 #2       4.015   -0.068    0.077   -0.145  -23.279  4.055  0.068 
 N7 #7      N3 #3       3.535   -0.053    0.172   -0.225    7.981  3.791  0.071 
 C8 #8      C2 #2       4.509   -0.052    0.019   -0.071   26.184  4.095  0.067 
 C8 #8      N3 #3       3.624   -0.056    0.143   -0.199   -9.821  3.846  0.068 
 C8 #8      C6 #6       3.611    0.014    0.318   -0.304   19.243  4.095  0.067 
 N9 #9      N1 #1       4.118   -0.060    0.027   -0.087   23.567  3.816  0.072 
 N9 #9      C2 #2       3.672   -0.025    0.235   -0.259  -16.634  4.055  0.068 
 N9 #9      C6 #6       3.562    0.022    0.338   -0.316  -13.487  4.055  0.068 
 O10 #10    C4 #4       3.476    0.003    0.267   -0.265  -19.245  3.916  0.061 
 O10 #10    C5 #5       3.438    0.020    0.304   -0.284   -4.761  3.916  0.061 
 C11 #11    C2 #2       4.544   -0.049    0.016   -0.065   11.303  4.075  0.067 
 C11 #11    N3 #3       3.224    0.129    0.540   -0.410   -4.794  3.819  0.068 
 C11 #11    C5 #5       3.649   -0.010    0.263   -0.273    2.364  4.075  0.067 
 C11 #11    N7 #7       3.629   -0.048    0.181   -0.229  -11.113  3.914  0.070 
 C11 #11    O10 #10     2.942    0.537    1.176   -0.639  -14.238  3.747  0.067 
 C12 #12    N1 #1       3.717   -0.066    0.105   -0.171  -20.003  3.843  0.069 
 C12 #12    C5 #5       3.735   -0.037    0.198   -0.235    3.757  4.075  0.067 
 C12 #12    C6 #6       4.234   -0.063    0.041   -0.104   15.510  4.075  0.067 
 C12 #12    C8 #8       4.469   -0.047    0.014   -0.061   24.741  3.961  0.068 
 C12 #12    N9 #9       3.123    0.435    1.040   -0.605  -18.276  3.914  0.070 
 C12 #12    C11 #11     3.155    0.392    0.963   -0.571   15.173  3.938  0.068 
 N13 #13    C2 #2       3.610   -0.002    0.288   -0.289  -30.810  4.055  0.068 
 N13 #13    N3 #3       4.172   -0.055    0.020   -0.076   14.354  3.791  0.071 
 N13 #13    C4 #4       3.689   -0.030    0.221   -0.251  -27.668  4.055  0.068 
 N13 #13    N7 #7       2.966    0.901    1.738   -0.837   39.261  3.890  0.072 
 N13 #13    C8 #8       4.312   -0.055    0.021   -0.077  -45.655  3.938  0.070 
 C14 #14    N1 #1       2.738    2.003    3.235   -1.231  -20.443  3.843  0.069 
 C14 #14    C2 #2       4.093   -0.066    0.063   -0.129   15.413  4.075  0.067 
 C14 #14    C5 #5       3.697   -0.026    0.225   -0.251    2.870  4.075  0.067 
 C14 #14    N7 #7       4.416   -0.049    0.014   -0.063  -15.013  3.914  0.070 
 H1 #15     C2 #2       3.129    0.081    0.253   -0.172    0.000  3.793  0.025 
 H1 #15     C4 #4       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H1 #15     N9 #9       3.114    0.014    0.157   -0.143    0.000  3.563  0.030 
 H1 #15     C11 #11     2.904    0.143    0.369   -0.226    0.000  3.599  0.028 
 H2 #16     C6 #6       3.334    0.007    0.121   -0.114    0.000  3.793  0.025 
 H3 #17     C2 #2       2.515    1.509    2.203   -0.694    0.000  3.793  0.025 
 H3 #17     C4 #4       3.351    0.004    0.114   -0.110    0.000  3.793  0.025 
 H4 #18     N1 #1       2.765    0.183    0.452   -0.268    0.000  3.450  0.032 
 H4 #18     C2 #2       4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H4 #18     C5 #5       4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H4 #18     C6 #6       2.739    0.613    1.016   -0.403    0.000  3.793  0.025 
 H5 #19     N3 #3       3.260   -0.030    0.058   -0.088    0.000  3.409  0.033 
 H5 #19     C4 #4       2.874    0.333    0.630   -0.296    0.000  3.793  0.025 
 H5 #19     C8 #8       3.218    0.003    0.124   -0.121    0.000  3.633  0.027 
 H5 #19     C12 #12     2.924    0.126    0.343   -0.216    0.000  3.599  0.028 
 H5 #19     H1 #15      2.314    0.196    0.414   -0.217    0.000  2.970  0.022 
 H6 #20     C4 #4       3.249   -0.028    0.056   -0.085   13.350  3.403  0.031 
 H6 #20     C6 #6       2.889    0.051    0.232   -0.182   12.853  3.403  0.031 
 H7 #21     C4 #4       3.280    0.021    0.147   -0.127    5.363  3.793  0.025 
 H7 #21     C5 #5       3.728   -0.024    0.031   -0.055    1.543  3.793  0.025 
 H7 #21     C6 #6       3.280    0.021    0.147   -0.127    4.600  3.793  0.025 
 H7 #21     C12 #12     2.618    0.640    1.080   -0.439    6.832  3.599  0.028 
 H7 #21     H3 #17      2.220    0.351    0.635   -0.284    0.000  2.970  0.022 
 H8 #22     C4 #4       3.430   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H8 #22     C8 #8       2.594    0.779    1.263   -0.484    0.000  3.633  0.027 
 H8 #22     O10 #10     2.544    0.353    0.729   -0.376    0.000  3.280  0.036 
 H9 #23     C5 #5       2.632    0.318    0.649   -0.331    4.345  3.403  0.031 
 H9 #23     H2 #16      2.353    0.042    0.171   -0.129    0.000  2.792  0.021 
 H9 #23     H4 #18      2.476    0.001    0.094   -0.092    0.000  2.792  0.021 
 H9 #23     H6 #20      2.515   -0.020    0.035   -0.055   19.159  2.614  0.022 
 H5L #24    N3 #3       3.268   -0.030    0.056   -0.086    0.000  3.409  0.033 
 H5L #24    C4 #4       2.876    0.331    0.626   -0.295    0.000  3.793  0.025 
 H5L #24    C5 #5       4.058   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H5L #24    C8 #8       3.186    0.010    0.140   -0.129    0.000  3.633  0.027 
 H5L #24    C12 #12     2.951    0.105    0.309   -0.204    0.000  3.599  0.028 
 H5L #24    H1 #15      2.962   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H1L #25    C2 #2       3.118    0.087    0.263   -0.175    0.000  3.793  0.025 
 H1L #25    C4 #4       2.766    0.546    0.925   -0.379    0.000  3.793  0.025 
 H1L #25    N9 #9       3.117    0.013    0.155   -0.142    0.000  3.563  0.030 
 H1L #25    C11 #11     2.894    0.152    0.384   -0.231    0.000  3.599  0.028 
 H1L #25    H5 #19      2.915   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H1L #25    H5L #24     2.329    0.178    0.387   -0.209    0.000  2.970  0.022 
 H4L #26    N1 #1       2.689    0.290    0.611   -0.322    0.000  3.450  0.032 
 H4L #26    C2 #2       3.967   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H4L #26    C5 #5       4.034   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H4L #26    C6 #6       2.728    0.642    1.056   -0.414    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAHYUI

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2        32    N1 #3        67    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10        3    C8 #11        1    C9 #12        1
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H81 #18       5    H82 #19       5    H83 #20       5
 H91 #21       5    H92 #22       5    H93 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       OXN    N1 #3       N2OX   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      C=N    C8 #11      CR     C9 #12      CR  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H81 #18     HC     H82 #19     HC     H83 #20     HC  
 H91 #21     HC     H92 #22     HC     H93 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    O1 #2     -0.633    N1 #3      0.530    C1 #4      0.086
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    C7 #10     0.059    C8 #11     0.230    C9 #12     0.099
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.150    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.43368
 
 Bond Stretching          1.56520
 Angle Bending           10.44359
 Out-of-Plane Bending     0.02011
 Stretch-Bend             0.35238
 Bond Torsion
     Rotatable Bonds     11.57922
     Ring Bonds           0.01856
     Total Torsion       11.59778
 Nonbonded
     vdW Repulsion       47.14483
     vdW Attraction     -24.19807
     Net vdW             22.94676
 Electrostatic           18.50788
 
     RMS gradient =  3.21E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C7 #10        15    3     0      1.742    1.748   -0.006     0.011     3.536
 S1 #1      C8 #11        15    1     0      1.807    1.805    0.002     0.001     2.893
 O1 #2      N1 #3         32   67     0      1.281    1.269    0.012     0.078     7.926
 N1 #3      C7 #10        67    3     0      1.323    1.304    0.019     0.200     8.217
 N1 #3      C9 #12        67    1     0      1.481    1.459    0.022     0.142     4.188
 C1 #4      C2 #5         37   37     0      1.397    1.374    0.023     0.199     5.573
 C1 #4      C6 #9         37   37     0      1.397    1.374    0.023     0.207     5.573
 C1 #4      C7 #10        37    3     1      1.459    1.457    0.002     0.002     4.488
 C2 #5      C3 #6         37   37     0      1.395    1.374    0.021     0.164     5.573
 C2 #5      H2 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C3 #6      C4 #7         37   37     0      1.396    1.374    0.022     0.186     5.573
 C3 #6      H3 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #7      C5 #8         37   37     0      1.396    1.374    0.022     0.187     5.573
 C4 #7      H4 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #8      C6 #9         37   37     0      1.395    1.374    0.021     0.167     5.573
 C5 #8      H5 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #9      H6 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #11     H81 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #11     H82 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #11     H83 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #12     H91 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #12     H92 #22        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C9 #12     H93 #23        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.5652


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C8     3   15    1    0      99.919     97.326      2.593      0.192      1.325
 O1   N1 #3      C7    32   67    3    0     123.090    120.945      2.145      0.128      1.290
 O1   N1 #3      C9    32   67    1    0     115.332    119.589     -4.257      0.504      1.233
 C7   N1 #3      C9     3   67    1    0     121.578    120.683      0.895      0.017      0.982
 C2   C1 #4      C6    37   37   37    0     120.763    119.977      0.786      0.009      0.669
 C2   C1 #4      C7    37   37    3    1     119.506    114.475      5.031      0.427      0.798
 C6   C1 #4      C7    37   37    3    1     119.730    114.475      5.255      0.465      0.798
 C1   C2 #5      C3    37   37   37    0     119.467    119.977     -0.510      0.004      0.669
 C1   C2 #5      H2    37   37    5    0     120.772    120.571      0.201      0.000      0.563
 C3   C2 #5      H2    37   37    5    0     119.761    120.571     -0.810      0.008      0.563
 C2   C3 #6      C4    37   37   37    0     120.038    119.977      0.061      0.000      0.669
 C2   C3 #6      H3    37   37    5    0     119.971    120.571     -0.600      0.004      0.563
 C4   C3 #6      H3    37   37    5    0     119.989    120.571     -0.582      0.004      0.563
 C3   C4 #7      C5    37   37   37    0     120.245    119.977      0.268      0.001      0.669
 C3   C4 #7      H4    37   37    5    0     119.839    120.571     -0.732      0.007      0.563
 C5   C4 #7      H4    37   37    5    0     119.914    120.571     -0.657      0.005      0.563
 C4   C5 #8      C6    37   37   37    0     120.043    119.977      0.066      0.000      0.669
 C4   C5 #8      H5    37   37    5    0     119.863    120.571     -0.708      0.006      0.563
 C6   C5 #8      H5    37   37    5    0     120.093    120.571     -0.478      0.003      0.563
 C1   C6 #9      C5    37   37   37    0     119.439    119.977     -0.538      0.004      0.669
 C1   C6 #9      H6    37   37    5    0     121.021    120.571      0.450      0.002      0.563
 C5   C6 #9      H6    37   37    5    0     119.536    120.571     -1.035      0.013      0.563
 S1   C7 #10     N1    15    3   67    0     116.104    102.583     13.521      5.106      1.407
 S1   C7 #10     C1    15    3   37    1     118.995    113.305      5.690      0.707      1.037
 N1   C7 #10     C1    67    3   37    1     124.879    114.460     10.419      2.392      1.084
 S1   C8 #11     H81   15    1    5    0     110.305    109.609      0.696      0.006      0.576
 S1   C8 #11     H82   15    1    5    0     111.282    109.609      1.673      0.035      0.576
 S1   C8 #11     H83   15    1    5    0     109.167    109.609     -0.442      0.002      0.576
 H81  C8 #11     H82    5    1    5    0     109.158    108.836      0.322      0.001      0.516
 H81  C8 #11     H83    5    1    5    0     108.491    108.836     -0.345      0.001      0.516
 H82  C8 #11     H83    5    1    5    0     108.373    108.836     -0.463      0.002      0.516
 N1   C9 #12     H91   67    1    5    0     108.963    106.474      2.489      0.098      0.732
 N1   C9 #12     H92   67    1    5    0     108.589    106.474      2.115      0.071      0.732
 N1   C9 #12     H93   67    1    5    0     109.343    106.474      2.869      0.129      0.732
 H91  C9 #12     H92    5    1    5    0     109.399    108.836      0.563      0.004      0.516
 H91  C9 #12     H93    5    1    5    0     108.956    108.836      0.120      0.000      0.516
 H92  C9 #12     H93    5    1    5    0     111.553    108.836      2.717      0.082      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.4436


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C8     3   15    1    0      99.919      2.593     -0.006     -0.013      0.300
 C8   S1 #1      C7     1   15    3    0      99.919      2.593      0.002      0.004      0.300
 O1   N1 #3      C7    32   67    3    0     123.090      2.145      0.012      0.019      0.300
 C7   N1 #3      O1     3   67   32    0     123.090      2.145      0.019      0.030      0.300
 O1   N1 #3      C9    32   67    1    0     115.332     -4.257      0.012     -0.038      0.300
 C9   N1 #3      O1     1   67   32    0     115.332     -4.257      0.022     -0.071      0.300
 C7   N1 #3      C9     3   67    1    0     121.578      0.895      0.019      0.013      0.300
 C9   N1 #3      C7     1   67    3    0     121.578      0.895      0.022      0.015      0.300
 C2   C1 #4      C6    37   37   37    0     120.763      0.786      0.023     -0.018     -0.411
 C6   C1 #4      C2    37   37   37    0     120.763      0.786      0.023     -0.019     -0.411
 C2   C1 #4      C7    37   37    3    1     119.506      5.031      0.023      0.063      0.217
 C7   C1 #4      C2     3   37   37    1     119.506      5.031      0.002      0.006      0.179
 C6   C1 #4      C7    37   37    3    1     119.730      5.255      0.023      0.067      0.217
 C7   C1 #4      C6     3   37   37    1     119.730      5.255      0.002      0.006      0.179
 C1   C2 #5      C3    37   37   37    0     119.467     -0.510      0.023      0.012     -0.411
 C3   C2 #5      C1    37   37   37    0     119.467     -0.510      0.021      0.011     -0.411
 C1   C2 #5      H2    37   37    5    0     120.772      0.201      0.023      0.003      0.250
 H2   C2 #5      C1     5   37   37    0     120.772      0.201      0.004      0.000      0.279
 C3   C2 #5      H2    37   37    5    0     119.761     -0.810      0.021     -0.010      0.250
 H2   C2 #5      C3     5   37   37    0     119.761     -0.810      0.004     -0.002      0.279
 C2   C3 #6      C4    37   37   37    0     120.038      0.061      0.021     -0.001     -0.411
 C4   C3 #6      C2    37   37   37    0     120.038      0.061      0.022     -0.001     -0.411
 C2   C3 #6      H3    37   37    5    0     119.971     -0.600      0.021     -0.008      0.250
 H3   C3 #6      C2     5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C4   C3 #6      H3    37   37    5    0     119.989     -0.582      0.022     -0.008      0.250
 H3   C3 #6      C4     5   37   37    0     119.989     -0.582      0.003     -0.001      0.279
 C3   C4 #7      C5    37   37   37    0     120.245      0.268      0.022     -0.006     -0.411
 C5   C4 #7      C3    37   37   37    0     120.245      0.268      0.022     -0.006     -0.411
 C3   C4 #7      H4    37   37    5    0     119.839     -0.732      0.022     -0.010      0.250
 H4   C4 #7      C3     5   37   37    0     119.839     -0.732      0.004     -0.002      0.279
 C5   C4 #7      H4    37   37    5    0     119.914     -0.657      0.022     -0.009      0.250
 H4   C4 #7      C5     5   37   37    0     119.914     -0.657      0.004     -0.002      0.279
 C4   C5 #8      C6    37   37   37    0     120.043      0.066      0.022     -0.001     -0.411
 C6   C5 #8      C4    37   37   37    0     120.043      0.066      0.021     -0.001     -0.411
 C4   C5 #8      H5    37   37    5    0     119.863     -0.708      0.022     -0.010      0.250
 H5   C5 #8      C4     5   37   37    0     119.863     -0.708      0.003     -0.002      0.279
 C6   C5 #8      H5    37   37    5    0     120.093     -0.478      0.021     -0.006      0.250
 H5   C5 #8      C6     5   37   37    0     120.093     -0.478      0.003     -0.001      0.279
 C1   C6 #9      C5    37   37   37    0     119.439     -0.538      0.023      0.013     -0.411
 C5   C6 #9      C1    37   37   37    0     119.439     -0.538      0.021      0.012     -0.411
 C1   C6 #9      H6    37   37    5    0     121.021      0.450      0.023      0.007      0.250
 H6   C6 #9      C1     5   37   37    0     121.021      0.450      0.003      0.001      0.279
 C5   C6 #9      H6    37   37    5    0     119.536     -1.035      0.021     -0.014      0.250
 H6   C6 #9      C5     5   37   37    0     119.536     -1.035      0.003     -0.002      0.279
 S1   C7 #10     N1    15    3   67    0     116.104     13.521     -0.006     -0.110      0.500
 N1   C7 #10     S1    67    3   15    0     116.104     13.521      0.019      0.191      0.300
 S1   C7 #10     C1    15    3   37    2     118.995      5.690     -0.006     -0.046      0.500
 C1   C7 #10     S1    37    3   15    2     118.995      5.690      0.002      0.011      0.300
 N1   C7 #10     C1    67    3   37    1     124.879     10.419      0.019      0.147      0.300
 C1   C7 #10     N1    37    3   67    1     124.879     10.419      0.002      0.019      0.300
 S1   C8 #11     H81   15    1    5    0     110.305      0.696      0.002      0.001      0.255
 H81  C8 #11     S1     5    1   15    0     110.305      0.696      0.000      0.000      0.018
 S1   C8 #11     H82   15    1    5    0     111.282      1.673      0.002      0.002      0.255
 H82  C8 #11     S1     5    1   15    0     111.282      1.673      0.000      0.000      0.018
 S1   C8 #11     H83   15    1    5    0     109.167     -0.442      0.002     -0.001      0.255
 H83  C8 #11     S1     5    1   15    0     109.167     -0.442      0.000      0.000      0.018
 H81  C8 #11     H82    5    1    5    0     109.158      0.322      0.000      0.000      0.115
 H82  C8 #11     H81    5    1    5    0     109.158      0.322      0.000      0.000      0.115
 H81  C8 #11     H83    5    1    5    0     108.491     -0.345      0.000      0.000      0.115
 H83  C8 #11     H81    5    1    5    0     108.491     -0.345      0.000      0.000      0.115
 H82  C8 #11     H83    5    1    5    0     108.373     -0.463      0.000      0.000      0.115
 H83  C8 #11     H82    5    1    5    0     108.373     -0.463      0.000      0.000      0.115
 N1   C9 #12     H91   67    1    5    0     108.963      2.489      0.022      0.042      0.300
 H91  C9 #12     N1     5    1   67    0     108.963      2.489      0.001      0.001      0.100
 N1   C9 #12     H92   67    1    5    0     108.589      2.115      0.022      0.035      0.300
 H92  C9 #12     N1     5    1   67    0     108.589      2.115     -0.001     -0.001      0.100
 N1   C9 #12     H93   67    1    5    0     109.343      2.869      0.022      0.048      0.300
 H93  C9 #12     N1     5    1   67    0     109.343      2.869     -0.001      0.000      0.100
 H91  C9 #12     H92    5    1    5    0     109.399      0.563      0.001      0.000      0.115
 H92  C9 #12     H91    5    1    5    0     109.399      0.563     -0.001      0.000      0.115
 H91  C9 #12     H93    5    1    5    0     108.956      0.120      0.001      0.000      0.115
 H93  C9 #12     H91    5    1    5    0     108.956      0.120     -0.001      0.000      0.115
 H92  C9 #12     H93    5    1    5    0     111.553      2.717     -0.001     -0.001      0.115
 H93  C9 #12     H92    5    1    5    0     111.553      2.717     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3524


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C7   C9 #12        32 67  3  1        -0.100       0.000      0.070
 O1   N1   C9   C7 #10        32 67  1  3         0.093       0.000      0.070
 C7   N1   C9   O1 #2          3 67  1 32        -0.098       0.000      0.070
 C2   C1   C6   C7 #10        37 37 37  3        -0.451       0.000      0.027
 C2   C1   C7   C6 #9         37 37  3 37         0.445       0.000      0.027
 C6   C1   C7   C2 #5         37 37  3 37        -0.446       0.000      0.027
 C1   C2   C3   H2 #13        37 37 37  5         0.120       0.000      0.015
 C1   C2   H2   C3 #6         37 37  5 37        -0.122       0.000      0.015
 C3   C2   H2   C1 #4         37 37  5 37         0.121       0.000      0.015
 C2   C3   C4   H3 #14        37 37 37  5         0.286       0.000      0.015
 C2   C3   H3   C4 #7         37 37  5 37        -0.286       0.000      0.015
 C4   C3   H3   C2 #5         37 37  5 37         0.286       0.000      0.015
 C3   C4   C5   H4 #15        37 37 37  5         0.437       0.000      0.015
 C3   C4   H4   C5 #8         37 37  5 37        -0.435       0.000      0.015
 C5   C4   H4   C3 #6         37 37  5 37         0.435       0.000      0.015
 C4   C5   C6   H5 #16        37 37 37  5         0.373       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37        -0.372       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.373       0.000      0.015
 C1   C6   C5   H6 #17        37 37 37  5        -0.640       0.000      0.015
 C1   C6   H6   C5 #8         37 37  5 37         0.650       0.000      0.015
 C5   C6   H6   C1 #4         37 37  5 37        -0.640       0.000      0.015
 S1   C7   N1   C1 #4         15  3 67 37        -1.427       0.006      0.130
 S1   C7   C1   N1 #3         15  3 37 67         1.465       0.006      0.130
 N1   C7   C1   S1 #1         67  3 37 15        -1.563       0.007      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0201


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C7 #10     N1 #3      O1       15   3  67  32     0      -3.238     0.038   0.000  12.000   0.000
 S1   C7 #10     N1 #3      C9       15   3  67   1     0     176.879     0.036   0.000  12.000   0.000
 S1   C7 #10     C1 #4      C2       15   3  37  37     1     -68.595     2.167   0.000   2.500   0.000
 S1   C7 #10     C1 #4      C6       15   3  37  37     1     110.892     2.182   0.000   2.500   0.000
 O1   N1 #3      C7 #10     C1       32  67   3  37     0     178.502     0.008   0.000  12.000   0.000
 O1   N1 #3      C9 #12     H91      32  67   1   5     0      11.474     0.000   0.000   0.000   0.000
 O1   N1 #3      C9 #12     H92      32  67   1   5     0    -107.610     0.000   0.000   0.000   0.000
 O1   N1 #3      C9 #12     H93      32  67   1   5     0     130.463     0.000   0.000   0.000   0.000
 N1   C7 #10     S1 #1      C8       67   3  15   1     0      76.765     1.348   0.000   1.423   0.000
 N1   C7 #10     C1 #4      C2       67   3  37  37     1     109.619     2.218   0.000   2.500   0.000
 N1   C7 #10     C1 #4      C6       67   3  37  37     1     -70.894     2.232   0.000   2.500   0.000
 C1   C2 #5      C3 #6      C4       37  37  37  37     0      -0.275     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H3       37  37  37   5     0    -179.945     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      C4       37  37  37  37     0       0.264     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H5       37  37  37   5     0     179.833     0.000   0.000   7.000   0.000
 C1   C7 #10     S1 #1      C8       37   3  15   1     2    -104.867     1.329   0.000   1.423   0.000
 C1   C7 #10     N1 #3      C9       37   3  67   1     0      -1.381     0.007   0.000  12.000   0.000
 C2   C1 #4      C6 #9      C5       37  37  37  37     0      -0.796     0.001   0.000   7.000   0.000
 C2   C1 #4      C6 #9      H6       37  37  37   5     0     178.457     0.005   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0      -0.249     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H4       37  37  37   5     0    -179.746     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  37     0       0.802     0.001   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C7       37  37  37   3     0    -179.716     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.255     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       37  37  37   5     0    -179.315     0.001   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H2       37  37  37   5     0     179.586     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H6       37  37  37   5     0    -179.001     0.002   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H3       37  37  37   5     0     179.420     0.001   0.000   7.000   0.000
 C5   C6 #9      C1 #4      C7       37  37  37   3     0     179.723     0.000   0.000   7.000   0.000
 C6   C1 #4      C2 #5      H2       37  37  37   5     0    -179.058     0.002   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H4       37  37  37   5     0     179.751     0.000   0.000   7.000   0.000
 C7   S1 #1      C8 #11     H81       3  15   1   5     0      56.775     0.003   0.000   0.000   0.400
 C7   S1 #1      C8 #11     H82       3  15   1   5     0     -64.534     0.006   0.000   0.000   0.400
 C7   S1 #1      C8 #11     H83       3  15   1   5     0     175.895     0.005   0.000   0.000   0.400
 C7   N1 #3      C9 #12     H91       3  67   1   5     0    -168.635     0.000   0.000   0.000   0.000
 C7   N1 #3      C9 #12     H92       3  67   1   5     0      72.281     0.000   0.000   0.000   0.000
 C7   N1 #3      C9 #12     H93       3  67   1   5     0     -49.646     0.000   0.000   0.000   0.000
 C7   C1 #4      C2 #5      H2        3  37  37   5     0       0.424     0.000   0.000   7.000   0.000
 C7   C1 #4      C6 #9      H6        3  37  37   5     0      -1.023     0.002   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  37  37   5     0      -0.084     0.000   0.000   7.000   0.000
 H3   C3 #6      C4 #7      H4        5  37  37   5     0      -0.076     0.000   0.000   7.000   0.000
 H4   C4 #7      C5 #8      H5        5  37  37   5     0       0.181     0.000   0.000   7.000   0.000
 H5   C5 #8      C6 #9      H6        5  37  37   5     0       0.568     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.5978


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    53.034    22.947    47.145   -24.198    18.508    11.579

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       2.832    4.585    7.100   -2.515   20.294  4.075  0.120 
 C1 #4      O1 #2       3.649   -0.041    0.177   -0.218   -3.674  3.955  0.064 
 C2 #5      S1 #1       3.376    1.028    2.285   -1.258    4.046  4.286  0.134 
 C2 #5      N1 #3       3.460    0.078    0.444   -0.365   -5.641  4.035  0.067 
 C3 #6      S1 #1       4.658   -0.109    0.045   -0.155    3.925  4.286  0.134 
 C4 #7      C1 #4       2.781    4.160    6.073   -1.913   -1.138  4.193  0.068 
 C5 #8      S1 #1       4.938   -0.084    0.021   -0.105    3.705  4.286  0.134 
 C5 #8      N1 #3       4.504   -0.049    0.016   -0.065   -5.797  4.035  0.067 
 C5 #8      C2 #5       2.797    3.925    5.767   -1.841    1.968  4.193  0.068 
 C6 #9      S1 #1       3.754    0.055    0.689   -0.634    3.644  4.286  0.134 
 C6 #9      O1 #2       4.384   -0.049    0.017   -0.066    7.112  3.955  0.064 
 C6 #9      N1 #3       3.201    0.460    1.063   -0.603   -6.090  4.035  0.067 
 C6 #9      C3 #6       2.798    3.922    5.762   -1.840    1.968  4.193  0.068 
 C7 #10     C3 #6       3.745   -0.035    0.205   -0.240   -0.579  4.095  0.067 
 C7 #10     C4 #7       4.240   -0.064    0.043   -0.107   -0.683  4.095  0.067 
 C7 #10     C5 #8       3.747   -0.035    0.204   -0.239   -0.579  4.095  0.067 
 C8 #11     O1 #2       3.202    0.133    0.550   -0.417  -14.868  3.795  0.069 
 C8 #11     N1 #3       3.249    0.175    0.625   -0.450    9.203  3.891  0.070 
 C8 #11     C1 #4       3.686   -0.023    0.233   -0.256    1.322  4.075  0.067 
 C8 #11     C2 #5       4.686   -0.042    0.011   -0.053   -2.419  4.075  0.067 
 C8 #11     C6 #9       4.117   -0.066    0.058   -0.124   -2.749  4.075  0.067 
 C9 #12     S1 #1       4.023   -0.121    0.208   -0.329   -2.246  4.180  0.128 
 C9 #12     C1 #4       2.934    1.716    2.829   -1.113    0.712  4.075  0.067 
 C9 #12     C2 #5       3.836   -0.055    0.142   -0.197   -1.269  4.075  0.067 
 C9 #12     C5 #8       4.395   -0.056    0.025   -0.081   -1.109  4.075  0.067 
 C9 #12     C6 #9       3.308    0.304    0.820   -0.516   -1.469  4.075  0.067 
 H2 #13     S1 #1       3.253    0.137    0.440   -0.304   -5.596  3.929  0.044 
 H2 #13     N1 #3       3.609   -0.030    0.023   -0.052    7.215  3.526  0.030 
 H2 #13     C4 #7       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #13     C5 #8       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #13     C6 #9       3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H2 #13     C7 #10      2.693    0.498    0.879   -0.381    0.801  3.633  0.027 
 H3 #14     C1 #4       3.398   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H3 #14     C5 #8       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #14     C6 #9       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H3 #14     H2 #13      2.478    0.055    0.196   -0.140    2.217  2.970  0.022 
 H4 #15     C1 #4       3.868   -0.024    0.019   -0.043    1.096  3.793  0.025 
 H4 #15     C2 #5       3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H4 #15     C6 #9       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #15     H3 #14      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #16     C1 #4       3.399   -0.004    0.096   -0.100    0.934  3.793  0.025 
 H5 #16     C2 #5       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #16     C3 #6       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #16     H4 #15      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #17     S1 #1       3.921   -0.045    0.046   -0.090   -4.654  3.929  0.044 
 H6 #17     N1 #3       3.163   -0.006    0.118   -0.124    8.217  3.526  0.030 
 H6 #17     C2 #5       3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H6 #17     C3 #6       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H6 #17     C4 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H6 #17     C7 #10      2.702    0.477    0.850   -0.373    0.798  3.633  0.027 
 H6 #17     C8 #11      3.823   -0.025    0.013   -0.038    2.958  3.599  0.028 
 H6 #17     C9 #12      3.252   -0.009    0.099   -0.109    1.493  3.599  0.028 
 H6 #17     H5 #16      2.476    0.056    0.197   -0.141    2.219  2.970  0.022 
 H81 #18    N1 #3       3.547   -0.030    0.028   -0.059    0.000  3.526  0.030 
 H81 #18    C1 #4       3.457   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H81 #18    C6 #9       3.540   -0.019    0.059   -0.077    0.000  3.793  0.025 
 H81 #18    C7 #10      2.872    0.199    0.451   -0.252    0.000  3.633  0.027 
 H81 #18    H6 #17      3.138   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H82 #19    O1 #2       2.656    0.259    0.580   -0.321    0.000  3.368  0.034 
 H82 #19    N1 #3       3.019    0.038    0.205   -0.167    0.000  3.526  0.030 
 H82 #19    C7 #10      2.957    0.119    0.328   -0.209    0.000  3.633  0.027 
 H83 #20    C7 #10      3.691   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H91 #21    O1 #2       2.398    1.010    1.629   -0.619    0.000  3.368  0.034 
 H91 #21    C1 #4       3.993   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H91 #21    C7 #10      3.320   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H92 #22    O1 #2       2.964    0.009    0.167   -0.158    0.000  3.368  0.034 
 H92 #22    C1 #4       3.049    0.134    0.337   -0.203    0.000  3.793  0.025 
 H92 #22    C5 #8       3.970   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H92 #22    C6 #9       2.935    0.248    0.508   -0.259    0.000  3.793  0.025 
 H92 #22    C7 #10      2.827    0.255    0.535   -0.279    0.000  3.633  0.027 
 H92 #22    H6 #17      2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H93 #23    S1 #1       4.334   -0.034    0.012   -0.047    0.000  3.929  0.044 
 H93 #23    O1 #2       3.109   -0.022    0.094   -0.116    0.000  3.368  0.034 
 H93 #23    C1 #4       2.776    0.521    0.891   -0.370    0.000  3.793  0.025 
 H93 #23    C2 #5       3.318    0.011    0.128   -0.117    0.000  3.793  0.025 
 H93 #23    C6 #9       3.288    0.019    0.143   -0.125    0.000  3.793  0.025 
 H93 #23    C7 #10      2.694    0.495    0.875   -0.380    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAHZET

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         6    O2 #3         7    O3 #4        32
 O4 #5        32    N1 #6        43    C1 #7         2    C2 #8         2
 C3 #9         3    C4 #10        1    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22       28    H7 #23        5    H8 #24        5
 H9 #25        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    O1 #2       OSO2   O2 #3       O=CN   O3 #4       O2S 
 O4 #5       O2S    N1 #6       NSO3   C1 #7       C=C    C2 #8       C=C 
 C3 #9       C=ON   C4 #10      CR     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HNSO   H7 #23      HC     H8 #24      HC  
 H9 #25      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.622    O1 #2     -0.260    O2 #3     -0.570    O3 #4     -0.650
 O4 #5     -0.650    N1 #6     -0.794    C1 #7      0.048    C2 #8     -0.124
 C3 #9      0.792    C4 #10     0.138    C5 #11     0.028    C6 #12    -0.150
 C7 #13    -0.150    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.420    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -142.34477
 
 Bond Stretching          3.61810
 Angle Bending            4.81904
 Out-of-Plane Bending     0.01602
 Stretch-Bend             0.31004
 Bond Torsion
     Rotatable Bonds      5.74406
     Ring Bonds           3.16520
     Total Torsion        8.90927
 Nonbonded
     vdW Repulsion       49.55253
     vdW Attraction     -26.19811
     Net vdW             23.35442
 Electrostatic         -183.37166
 
     RMS gradient =  1.67E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18    6     0      1.620    1.630   -0.010     0.038     5.326
 S1 #1      O3 #4         18   32     0      1.446    1.450   -0.004     0.010    10.748
 S1 #1      O4 #5         18   32     0      1.445    1.450   -0.005     0.016    10.748
 S1 #1      N1 #6         18   43     0      1.645    1.710   -0.065     1.145     3.301
 O1 #2      C1 #7          6    2     0      1.377    1.373    0.004     0.008     5.520
 O2 #3      C3 #9          7    3     0      1.221    1.222   -0.001     0.000    12.950
 N1 #6      C3 #9         43    3     0      1.387    1.420   -0.033     0.408     4.928
 N1 #6      H6 #22        43   28     0      1.013    1.028   -0.015     0.099     6.265
 C1 #7      C2 #8          2    2     0      1.349    1.333    0.016     0.165     9.505
 C1 #7      C5 #11         2   37     1      1.468    1.449    0.019     0.129     5.007
 C2 #8      C3 #9          2    3     1      1.492    1.468    0.024     0.178     4.565
 C2 #8      C4 #10         2    1     0      1.505    1.482    0.023     0.164     4.539
 C4 #10     H7 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #10     H8 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #10     H9 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #11     C6 #12        37   37     0      1.400    1.374    0.026     0.267     5.573
 C5 #11     C10 #16       37   37     0      1.401    1.374    0.027     0.274     5.573
 C6 #12     C7 #13        37   37     0      1.396    1.374    0.022     0.186     5.573
 C6 #12     H1 #17        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #13     C8 #14        37   37     0      1.394    1.374    0.020     0.159     5.573
 C7 #13     H2 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #14     C9 #15        37   37     0      1.394    1.374    0.020     0.159     5.573
 C8 #14     H3 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #15     C10 #16       37   37     0      1.396    1.374    0.022     0.187     5.573
 C9 #15     H4 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #16    H5 #21        37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     3.6181


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O3     6   18   32    0     108.586    108.063      0.523      0.011      1.837
 O1   S1 #1      O4     6   18   32    0     108.757    108.063      0.694      0.019      1.837
 O1   S1 #1      N1     6   18   43    0     103.593    103.815     -0.222      0.002      1.644
 O3   S1 #1      O4    32   18   32    0     121.045    120.924      0.121      0.001      1.569
 O3   S1 #1      N1    32   18   43    0     106.816    108.548     -1.732      0.104      1.569
 O4   S1 #1      N1    32   18   43    0     106.659    108.548     -1.889      0.124      1.569
 S1   O1 #2      C1    18    6    2    0     120.644    117.169      3.475      0.353      1.365
 S1   N1 #6      C3    18   43    3    0     122.883    121.488      1.395      0.043      1.011
 S1   N1 #6      H6    18   43   28    0     115.484    116.881     -1.397      0.027      0.628
 C3   N1 #6      H6     3   43   28    0     117.644    117.464      0.180      0.000      0.626
 O1   C1 #7      C2     6    2    2    0     124.958    121.267      3.691      0.325      1.117
 O1   C1 #7      C5     6    2   37    1     112.021    114.441     -2.420      0.156      1.198
 C2   C1 #7      C5     2    2   37    1     123.020    117.508      5.512      0.383      0.598
 C1   C2 #8      C3     2    2    3    1     120.891    111.297      9.594      1.026      0.545
 C1   C2 #8      C4     2    2    1    0     125.452    122.141      3.311      0.158      0.672
 C3   C2 #8      C4     3    2    1    1     113.654    116.104     -2.450      0.093      0.698
 O2   C3 #9      N1     7    3   43    0     119.760    124.549     -4.789      0.604      1.163
 O2   C3 #9      C2     7    3    2    1     122.197    122.623     -0.426      0.004      0.936
 N1   C3 #9      C2    43    3    2    1     118.024    111.169      6.855      1.084      1.105
 C2   C4 #10     H7     2    1    5    0     113.440    110.292      3.148      0.134      0.632
 C2   C4 #10     H8     2    1    5    0     110.250    110.292     -0.042      0.000      0.632
 C2   C4 #10     H9     2    1    5    0     110.311    110.292      0.019      0.000      0.632
 H7   C4 #10     H8     5    1    5    0     107.544    108.836     -1.292      0.019      0.516
 H7   C4 #10     H9     5    1    5    0     106.637    108.836     -2.199      0.056      0.516
 H8   C4 #10     H9     5    1    5    0     108.468    108.836     -0.368      0.002      0.516
 C1   C5 #11     C6     2   37   37    1     119.909    119.695      0.214      0.001      0.712
 C1   C5 #11     C10    2   37   37    1     120.636    119.695      0.941      0.014      0.712
 C6   C5 #11     C10   37   37   37    0     119.453    119.977     -0.524      0.004      0.669
 C5   C6 #12     C7    37   37   37    0     120.204    119.977      0.227      0.001      0.669
 C5   C6 #12     H1    37   37    5    0     120.535    120.571     -0.036      0.000      0.563
 C7   C6 #12     H1    37   37    5    0     119.261    120.571     -1.310      0.021      0.563
 C6   C7 #13     C8    37   37   37    0     120.046    119.977      0.069      0.000      0.669
 C6   C7 #13     H2    37   37    5    0     119.967    120.571     -0.604      0.005      0.563
 C8   C7 #13     H2    37   37    5    0     119.987    120.571     -0.584      0.004      0.563
 C7   C8 #14     C9    37   37   37    0     120.058    119.977      0.081      0.000      0.669
 C7   C8 #14     H3    37   37    5    0     119.957    120.571     -0.614      0.005      0.563
 C9   C8 #14     H3    37   37    5    0     119.984    120.571     -0.587      0.004      0.563
 C8   C9 #15     C10   37   37   37    0     120.043    119.977      0.066      0.000      0.669
 C8   C9 #15     H4    37   37    5    0     119.946    120.571     -0.625      0.005      0.563
 C10  C9 #15     H4    37   37    5    0     120.011    120.571     -0.560      0.004      0.563
 C5   C10 #16    C9    37   37   37    0     120.193    119.977      0.216      0.001      0.669
 C5   C10 #16    H5    37   37    5    0     120.590    120.571      0.019      0.000      0.563
 C9   C10 #16    H5    37   37    5    0     119.216    120.571     -1.355      0.023      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.8190


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O3     6   18   32    0     108.586      0.523     -0.010     -0.002      0.123
 O3   S1 #1      O1    32   18    6    0     108.586      0.523     -0.004     -0.002      0.369
 O1   S1 #1      O4     6   18   32    0     108.757      0.694     -0.010     -0.002      0.123
 O4   S1 #1      O1    32   18    6    0     108.757      0.694     -0.005     -0.003      0.369
 O1   S1 #1      N1     6   18   43    0     103.593     -0.222     -0.010      0.002      0.300
 N1   S1 #1      O1    43   18    6    0     103.593     -0.222     -0.065      0.011      0.300
 O3   S1 #1      O4    32   18   32    0     121.045      0.121     -0.004      0.000      0.404
 O4   S1 #1      O3    32   18   32    0     121.045      0.121     -0.005     -0.001      0.404
 O3   S1 #1      N1    32   18   43    0     106.816     -1.732     -0.004      0.006      0.384
 N1   S1 #1      O3    43   18   32    0     106.816     -1.732     -0.065      0.079      0.281
 O4   S1 #1      N1    32   18   43    0     106.659     -1.889     -0.005      0.008      0.384
 N1   S1 #1      O4    43   18   32    0     106.659     -1.889     -0.065      0.087      0.281
 S1   O1 #2      C1    18    6    2    0     120.644      3.475     -0.010     -0.043      0.500
 C1   O1 #2      S1     2    6   18    0     120.644      3.475      0.004      0.012      0.300
 S1   N1 #6      C3    18   43    3    0     122.883      1.395     -0.065     -0.114      0.500
 C3   N1 #6      S1     3   43   18    0     122.883      1.395     -0.033     -0.035      0.300
 S1   N1 #6      H6    18   43   28    0     115.484     -1.397     -0.065      0.080      0.350
 H6   N1 #6      S1    28   43   18    0     115.484     -1.397     -0.015      0.003      0.050
 C3   N1 #6      H6     3   43   28    0     117.644      0.180     -0.033     -0.004      0.300
 H6   N1 #6      C3    28   43    3    0     117.644      0.180     -0.015     -0.001      0.100
 O1   C1 #7      C2     6    2    2    0     124.958      3.691      0.004      0.024      0.576
 C2   C1 #7      O1     2    2    6    0     124.958      3.691      0.016      0.017      0.118
 O1   C1 #7      C5     6    2   37    2     112.021     -2.420      0.004     -0.008      0.300
 C5   C1 #7      O1    37    2    6    2     112.021     -2.420      0.019     -0.035      0.300
 C2   C1 #7      C5     2    2   37    2     123.020      5.512      0.016      0.031      0.143
 C5   C1 #7      C2    37    2    2    2     123.020      5.512      0.019      0.046      0.172
 C1   C2 #8      C3     2    2    3    2     120.891      9.594      0.016      0.059      0.155
 C3   C2 #8      C1     3    2    2    2     120.891      9.594      0.024      0.064      0.112
 C1   C2 #8      C4     2    2    1    0     125.452      3.311      0.016      0.027      0.207
 C4   C2 #8      C1     1    2    2    0     125.452      3.311      0.023      0.039      0.203
 C3   C2 #8      C4     3    2    1    2     113.654     -2.450      0.024     -0.043      0.292
 C4   C2 #8      C3     1    2    3    2     113.654     -2.450      0.023     -0.034      0.244
 O2   C3 #9      N1     7    3   43    0     119.760     -4.789     -0.001      0.002      0.300
 N1   C3 #9      O2    43    3    7    0     119.760     -4.789     -0.033      0.119      0.300
 O2   C3 #9      C2     7    3    2    1     122.197     -0.426     -0.001      0.000      0.794
 C2   C3 #9      O2     2    3    7    1     122.197     -0.426      0.024     -0.005      0.214
 N1   C3 #9      C2    43    3    2    1     118.024      6.855     -0.033     -0.170      0.300
 C2   C3 #9      N1     2    3   43    1     118.024      6.855      0.024      0.123      0.300
 C2   C4 #10     H7     2    1    5    0     113.440      3.148      0.023      0.042      0.234
 H7   C4 #10     C2     5    1    2    0     113.440      3.148      0.000      0.000      0.088
 C2   C4 #10     H8     2    1    5    0     110.250     -0.042      0.023     -0.001      0.234
 H8   C4 #10     C2     5    1    2    0     110.250     -0.042      0.002      0.000      0.088
 C2   C4 #10     H9     2    1    5    0     110.311      0.019      0.023      0.000      0.234
 H9   C4 #10     C2     5    1    2    0     110.311      0.019      0.003      0.000      0.088
 H7   C4 #10     H8     5    1    5    0     107.544     -1.292      0.000      0.000      0.115
 H8   C4 #10     H7     5    1    5    0     107.544     -1.292      0.002     -0.001      0.115
 H7   C4 #10     H9     5    1    5    0     106.637     -2.199      0.000      0.000      0.115
 H9   C4 #10     H7     5    1    5    0     106.637     -2.199      0.003     -0.002      0.115
 H8   C4 #10     H9     5    1    5    0     108.468     -0.368      0.002      0.000      0.115
 H9   C4 #10     H8     5    1    5    0     108.468     -0.368      0.003      0.000      0.115
 C1   C5 #11     C6     2   37   37    1     119.909      0.214      0.019      0.003      0.321
 C6   C5 #11     C1    37   37    2    1     119.909      0.214      0.026      0.003      0.235
 C1   C5 #11     C10    2   37   37    1     120.636      0.941      0.019      0.015      0.321
 C10  C5 #11     C1    37   37    2    1     120.636      0.941      0.027      0.015      0.235
 C6   C5 #11     C10   37   37   37    0     119.453     -0.524      0.026      0.014     -0.411
 C10  C5 #11     C6    37   37   37    0     119.453     -0.524      0.027      0.015     -0.411
 C5   C6 #12     C7    37   37   37    0     120.204      0.227      0.026     -0.006     -0.411
 C7   C6 #12     C5    37   37   37    0     120.204      0.227      0.022     -0.005     -0.411
 C5   C6 #12     H1    37   37    5    0     120.535     -0.036      0.026     -0.001      0.250
 H1   C6 #12     C5     5   37   37    0     120.535     -0.036      0.004      0.000      0.279
 C7   C6 #12     H1    37   37    5    0     119.261     -1.310      0.022     -0.018      0.250
 H1   C6 #12     C7     5   37   37    0     119.261     -1.310      0.004     -0.004      0.279
 C6   C7 #13     C8    37   37   37    0     120.046      0.069      0.022     -0.002     -0.411
 C8   C7 #13     C6    37   37   37    0     120.046      0.069      0.020     -0.001     -0.411
 C6   C7 #13     H2    37   37    5    0     119.967     -0.604      0.022     -0.008      0.250
 H2   C7 #13     C6     5   37   37    0     119.967     -0.604      0.003     -0.001      0.279
 C8   C7 #13     H2    37   37    5    0     119.987     -0.584      0.020     -0.007      0.250
 H2   C7 #13     C8     5   37   37    0     119.987     -0.584      0.003     -0.001      0.279
 C7   C8 #14     C9    37   37   37    0     120.058      0.081      0.020     -0.002     -0.411
 C9   C8 #14     C7    37   37   37    0     120.058      0.081      0.020     -0.002     -0.411
 C7   C8 #14     H3    37   37    5    0     119.957     -0.614      0.020     -0.008      0.250
 H3   C8 #14     C7     5   37   37    0     119.957     -0.614      0.003     -0.001      0.279
 C9   C8 #14     H3    37   37    5    0     119.984     -0.587      0.020     -0.007      0.250
 H3   C8 #14     C9     5   37   37    0     119.984     -0.587      0.003     -0.001      0.279
 C8   C9 #15     C10   37   37   37    0     120.043      0.066      0.020     -0.001     -0.411
 C10  C9 #15     C8    37   37   37    0     120.043      0.066      0.022     -0.002     -0.411
 C8   C9 #15     H4    37   37    5    0     119.946     -0.625      0.020     -0.008      0.250
 H4   C9 #15     C8     5   37   37    0     119.946     -0.625      0.003     -0.001      0.279
 C10  C9 #15     H4    37   37    5    0     120.011     -0.560      0.022     -0.008      0.250
 H4   C9 #15     C10    5   37   37    0     120.011     -0.560      0.003     -0.001      0.279
 C5   C10 #16    C9    37   37   37    0     120.193      0.216      0.027     -0.006     -0.411
 C9   C10 #16    C5    37   37   37    0     120.193      0.216      0.022     -0.005     -0.411
 C5   C10 #16    H5    37   37    5    0     120.590      0.019      0.027      0.000      0.250
 H5   C10 #16    C5     5   37   37    0     120.590      0.019      0.004      0.000      0.279
 C9   C10 #16    H5    37   37    5    0     119.216     -1.355      0.022     -0.019      0.250
 H5   C10 #16    C9     5   37   37    0     119.216     -1.355      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3100


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C3   H6 #22        18 43  3 28        20.695       0.000      0.000
 S1   N1   H6   C3 #9         18 43 28  3       -19.194       0.000      0.000
 C3   N1   H6   S1 #1          3 43 28 18        19.574       0.000      0.000
 O1   C1   C2   C5 #11         6  2  2 37         0.303       0.000      0.020
 O1   C1   C5   C2 #8          6  2 37  2        -0.268       0.000      0.020
 C2   C1   C5   O1 #2          2  2 37  6         0.296       0.000      0.020
 C1   C2   C3   C4 #10         2  2  3  1         0.570       0.000      0.026
 C1   C2   C4   C3 #9          2  2  1  3        -0.601       0.000      0.026
 C3   C2   C4   C1 #7          3  2  1  2         0.534       0.000      0.026
 O2   C3   N1   C2 #8          7  3 43  2        -1.384       0.005      0.116
 O2   C3   C2   N1 #6          7  3  2 43         1.420       0.005      0.116
 N1   C3   C2   O2 #3         43  3  2  7        -1.361       0.005      0.116
 C1   C5   C6   C10 #16        2 37 37 37        -0.455       0.000      0.031
 C1   C5   C10  C6 #12         2 37 37 37         0.458       0.000      0.031
 C6   C5   C10  C1 #7         37 37 37  2        -0.453       0.000      0.031
 C5   C6   C7   H1 #17        37 37 37  5         0.100       0.000      0.015
 C5   C6   H1   C7 #13        37 37  5 37        -0.100       0.000      0.015
 C7   C6   H1   C5 #11        37 37  5 37         0.099       0.000      0.015
 C6   C7   C8   H2 #18        37 37 37  5         0.191       0.000      0.015
 C6   C7   H2   C8 #14        37 37  5 37        -0.191       0.000      0.015
 C8   C7   H2   C6 #12        37 37  5 37         0.191       0.000      0.015
 C7   C8   C9   H3 #19        37 37 37  5         0.280       0.000      0.015
 C7   C8   H3   C9 #15        37 37  5 37        -0.279       0.000      0.015
 C9   C8   H3   C7 #13        37 37  5 37         0.279       0.000      0.015
 C8   C9   C10  H4 #20        37 37 37  5         0.224       0.000      0.015
 C8   C9   H4   C10 #16       37 37  5 37        -0.224       0.000      0.015
 C10  C9   H4   C8 #14        37 37  5 37         0.224       0.000      0.015
 C5   C10  C9   H5 #21        37 37 37  5        -0.245       0.000      0.015
 C5   C10  H5   C9 #15        37 37  5 37         0.246       0.000      0.015
 C9   C10  H5   C5 #11        37 37  5 37        -0.243       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0160


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O1 #2      C1 #7      C2       18   6   2   2     0     -17.300     0.274   0.000   3.100   0.000
 S1   O1 #2      C1 #7      C5       18   6   2  37     2     163.026     0.307   0.000   3.600   0.000
 S1   N1 #6      C3 #9      O2       18  43   3   7     0    -163.058     0.389  -0.880   5.091  -0.129
 S1   N1 #6      C3 #9      C2       18  43   3   2     2      18.509     0.363   0.000   3.600   0.000
 O1   S1 #1      N1 #6      C3        6  18  43   3     0     -32.306     0.154   0.000   0.000   0.350
 O1   S1 #1      N1 #6      H6        6  18  43  28     0     170.741     0.020   0.000   0.000   0.350
 O1   C1 #7      C2 #8      C3        6   2   2   3     0      -2.368     0.020   0.000  12.000   0.000
 O1   C1 #7      C2 #8      C4        6   2   2   1     0     178.332     0.010   0.000  12.000   0.000
 O1   C1 #7      C5 #11     C6        6   2  37  37     1     -77.254     1.903   0.000   2.000   0.000
 O1   C1 #7      C5 #11     C10       6   2  37  37     1     102.217     1.910   0.000   2.000   0.000
 O2   C3 #9      N1 #6      H6        7   3  43  28     0      -6.570     0.064   0.536   5.276  -0.556
 O2   C3 #9      C2 #8      C1        7   3   2   2     1    -176.605     0.007   0.362   1.978   0.000
 O2   C3 #9      C2 #8      C4        7   3   2   1     1       2.772    -0.712  -0.401   2.028  -0.318
 O3   S1 #1      O1 #2      C1       32  18   6   2     0     -82.337     0.030   0.000   0.000   0.100
 O3   S1 #1      N1 #6      C3       32  18  43   3     0      82.254     0.620   0.653   0.254   0.000
 O3   S1 #1      N1 #6      H6       32  18  43  28     0     -74.699     0.652   0.528   0.342   0.000
 O4   S1 #1      O1 #2      C1       32  18   6   2     0     144.128     0.065   0.000   0.000   0.100
 O4   S1 #1      N1 #6      C3       32  18  43   3     0    -146.993     0.128   0.653   0.254   0.000
 O4   S1 #1      N1 #6      H6       32  18  43  28     0      56.054     0.647   0.528   0.342   0.000
 N1   S1 #1      O1 #2      C1       43  18   6   2     0      30.950     0.048   0.000   0.000   0.100
 N1   C3 #9      C2 #8      C1       43   3   2   2     1       1.786     0.002   0.000   2.500   0.000
 N1   C3 #9      C2 #8      C4       43   3   2   1     1    -178.836     0.001   0.000   2.500   0.000
 C1   C2 #8      C4 #10     H7        2   2   1   5     0      -5.954    -0.027   0.501  -0.410  -0.535
 C1   C2 #8      C4 #10     H8        2   2   1   5     0     114.720    -0.717   0.501  -0.410  -0.535
 C1   C2 #8      C4 #10     H9        2   2   1   5     0    -125.507    -0.691   0.501  -0.410  -0.535
 C1   C5 #11     C6 #12     C7        2  37  37  37     0    -179.965     0.000   0.000   7.000   0.000
 C1   C5 #11     C6 #12     H1        2  37  37   5     0       0.151     0.000   0.000   7.000   0.000
 C1   C5 #11     C10 #16    C9        2  37  37  37     0     179.970     0.000   0.000   7.000   0.000
 C1   C5 #11     C10 #16    H5        2  37  37   5     0      -0.315     0.000   0.000   7.000   0.000
 C2   C1 #7      C5 #11     C6        2   2  37  37     1     103.065     1.817   0.000   1.542   0.434
 C2   C1 #7      C5 #11     C10       2   2  37  37     1     -77.464     1.554   0.000   1.542   0.434
 C2   C3 #9      N1 #6      H6        2   3  43  28     2     174.997     0.027   0.000   3.600   0.000
 C3   C2 #8      C1 #7      C5        3   2   2  37     0     177.271     0.027   0.000  12.000   0.000
 C3   C2 #8      C4 #10     H7        3   2   1   5     2     174.702    -0.002   0.000   0.000  -0.108
 C3   C2 #8      C4 #10     H8        3   2   1   5     2     -64.624    -0.002   0.000   0.000  -0.108
 C3   C2 #8      C4 #10     H9        3   2   1   5     2      55.149    -0.002   0.000   0.000  -0.108
 C4   C2 #8      C1 #7      C5        1   2   2  37     0      -2.029     0.015   0.000  12.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0      -0.203     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H2       37  37  37   5     0    -179.983     0.000   0.000   7.000   0.000
 C5   C10 #16    C9 #15     C8       37  37  37  37     0       0.200     0.000   0.000   7.000   0.000
 C5   C10 #16    C9 #15     H4       37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C6   C5 #11     C10 #16    C9       37  37  37  37     0      -0.556     0.001   0.000   7.000   0.000
 C6   C5 #11     C10 #16    H5       37  37  37   5     0     179.159     0.002   0.000   7.000   0.000
 C6   C7 #13     C8 #14     C9       37  37  37  37     0      -0.158     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H3       37  37  37   5     0    -179.835     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     C10      37  37  37  37     0       0.557     0.001   0.000   7.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0       0.159     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H4       37  37  37   5     0    -179.582     0.000   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H1       37  37  37   5     0     179.683     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H5       37  37  37   5     0    -179.519     0.000   0.000   7.000   0.000
 C9   C8 #14     C7 #13     H2       37  37  37   5     0     179.622     0.000   0.000   7.000   0.000
 C10  C5 #11     C6 #12     H1       37  37  37   5     0    -179.327     0.001   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H3       37  37  37   5     0     179.837     0.000   0.000   7.000   0.000
 H1   C6 #12     C7 #13     H2        5  37  37   5     0      -0.097     0.000   0.000   7.000   0.000
 H2   C7 #13     C8 #14     H3        5  37  37   5     0      -0.055     0.000   0.000   7.000   0.000
 H3   C8 #14     C9 #15     H4        5  37  37   5     0       0.095     0.000   0.000   7.000   0.000
 H4   C9 #15     C10 #16    H5        5  37  37   5     0       0.222     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.9093


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -154.273    23.354    49.553   -26.198  -183.372     5.744

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      S1 #1       3.764   -0.130    0.139   -0.270  -60.362  3.784  0.130 
 C1 #7      O2 #3       3.582   -0.032    0.186   -0.217   -1.888  3.916  0.061 
 C1 #7      O3 #4       3.255    0.224    0.679   -0.456   -2.366  3.955  0.064 
 C1 #7      O4 #5       3.698   -0.049    0.150   -0.200   -2.086  3.955  0.064 
 C1 #7      N1 #6       2.837    2.415    3.777   -1.363   -3.310  4.055  0.068 
 C2 #8      S1 #1       3.013    2.692    4.648   -1.956  -16.323  4.100  0.133 
 C2 #8      O3 #4       3.586   -0.025    0.219   -0.244    7.349  3.955  0.064 
 C2 #8      O4 #5       4.198   -0.057    0.030   -0.087    6.291  3.955  0.064 
 C3 #9      O1 #2       2.908    0.791    1.550   -0.758  -17.361  3.799  0.067 
 C3 #9      O3 #4       3.282    0.076    0.445   -0.368  -38.473  3.823  0.068 
 C3 #9      O4 #5       3.727   -0.067    0.094   -0.161  -33.941  3.823  0.068 
 C4 #10     S1 #1       4.502   -0.092    0.026   -0.118   16.351  3.968  0.135 
 C4 #10     O1 #2       3.822   -0.067    0.057   -0.124   -2.315  3.771  0.068 
 C4 #10     O2 #3       2.769    1.254    2.197   -0.943   -6.961  3.747  0.067 
 C4 #10     N1 #6       3.785   -0.067    0.107   -0.174   -7.130  3.914  0.070 
 C5 #11     S1 #1       3.874   -0.113    0.273   -0.386    2.923  4.100  0.133 
 C5 #11     O3 #4       4.369   -0.049    0.018   -0.067   -1.387  3.955  0.064 
 C5 #11     N1 #6       4.303   -0.060    0.031   -0.092   -1.721  4.055  0.068 
 C5 #11     C3 #9       3.847   -0.054    0.147   -0.201    1.437  4.095  0.067 
 C5 #11     C4 #10      3.022    1.198    2.119   -0.921    0.318  4.075  0.067 
 C6 #12     S1 #1       4.484   -0.107    0.042   -0.148  -17.814  4.100  0.133 
 C6 #12     O1 #2       3.101    0.478    1.066   -0.588    3.087  3.936  0.063 
 C6 #12     C2 #8       3.434    0.261    0.757   -0.496    1.327  4.193  0.068 
 C6 #12     C4 #10      3.832   -0.054    0.144   -0.199   -1.773  4.075  0.067 
 C7 #13     O1 #2       4.367   -0.047    0.016   -0.063    2.936  3.936  0.063 
 C7 #13     C1 #7       3.766   -0.015    0.259   -0.273   -0.473  4.193  0.068 
 C7 #13     C2 #8       4.676   -0.050    0.016   -0.066    1.305  4.193  0.068 
 C8 #14     C1 #7       4.267   -0.067    0.054   -0.121   -0.557  4.193  0.068 
 C8 #14     C5 #11      2.799    3.907    5.743   -1.836   -0.372  4.193  0.068 
 C9 #15     O1 #2       4.524   -0.040    0.010   -0.050    2.835  3.936  0.063 
 C9 #15     C1 #7       3.772   -0.017    0.253   -0.270   -0.472  4.193  0.068 
 C9 #15     C2 #8       4.552   -0.056    0.023   -0.079    1.340  4.193  0.068 
 C9 #15     C4 #10      4.557   -0.048    0.015   -0.064   -1.494  4.075  0.067 
 C9 #15     C6 #12      2.792    4.003    5.868   -1.865    1.972  4.193  0.068 
 C10 #16    S1 #1       4.874   -0.072    0.014   -0.086  -16.405  4.100  0.133 
 C10 #16    O1 #2       3.319    0.122    0.502   -0.380    2.887  3.936  0.063 
 C10 #16    C2 #8       3.263    0.628    1.317   -0.689    1.396  4.193  0.068 
 C10 #16    C3 #9       4.618   -0.047    0.014   -0.061   -8.450  4.095  0.067 
 C10 #16    C4 #10      3.497    0.075    0.435   -0.360   -1.941  4.075  0.067 
 C10 #16    C7 #13      2.792    4.003    5.868   -1.865    1.972  4.193  0.068 
 H1 #17     O1 #2       3.111   -0.027    0.081   -0.109   -4.103  3.325  0.035 
 H1 #17     C1 #7       2.706    0.703    1.139   -0.435    0.655  3.793  0.025 
 H1 #17     C2 #8       3.557   -0.019    0.055   -0.075   -1.710  3.793  0.025 
 H1 #17     C8 #14      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H1 #17     C9 #15      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H1 #17     C10 #16     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #18     C5 #11      3.409   -0.006    0.093   -0.099    0.307  3.793  0.025 
 H2 #18     C9 #15      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #18     C10 #16     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #18     H1 #17      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H3 #19     C5 #11      3.886   -0.024    0.018   -0.042    0.359  3.793  0.025 
 H3 #19     C6 #12      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #19     C10 #16     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #19     H2 #18      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #20     C5 #11      3.410   -0.006    0.093   -0.098    0.307  3.793  0.025 
 H4 #20     C6 #12      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H4 #20     C7 #13      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #20     H3 #19      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H5 #21     O1 #2       3.489   -0.033    0.019   -0.051   -3.665  3.325  0.035 
 H5 #21     C1 #7       2.722    0.657    1.077   -0.419    0.651  3.793  0.025 
 H5 #21     C2 #8       3.259    0.027    0.159   -0.132   -1.864  3.793  0.025 
 H5 #21     C4 #10      3.506   -0.027    0.039   -0.067    1.936  3.599  0.028 
 H5 #21     C6 #12      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H5 #21     C7 #13      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #21     C8 #14      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #21     H4 #20      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H6 #22     O2 #3       2.472   -0.019    0.016   -0.035  -23.646  2.443  0.019 
 H6 #22     C2 #8       3.382   -0.031    0.034   -0.065   -3.773  3.403  0.031 
 H7 #23     C1 #7       2.726    0.647    1.063   -0.416    0.000  3.793  0.025 
 H7 #23     C3 #9       3.471   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H7 #23     C5 #11      2.635    0.944    1.460   -0.516    0.000  3.793  0.025 
 H7 #23     C6 #12      3.268    0.024    0.154   -0.130    0.000  3.793  0.025 
 H7 #23     C7 #13      4.023   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H7 #23     C9 #15      3.782   -0.025    0.026   -0.050    0.000  3.793  0.025 
 H7 #23     C10 #16     2.966    0.212    0.454   -0.242    0.000  3.793  0.025 
 H8 #24     O2 #3       2.785    0.059    0.268   -0.210    0.000  3.280  0.036 
 H8 #24     C1 #7       3.212    0.043    0.188   -0.145    0.000  3.793  0.025 
 H8 #24     C3 #9       2.808    0.283    0.574   -0.292    0.000  3.633  0.027 
 H8 #24     C5 #11      3.701   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H8 #24     C10 #16     3.829   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H9 #25     O2 #3       2.690    0.135    0.397   -0.262    0.000  3.280  0.036 
 H9 #25     C1 #7       3.270    0.024    0.153   -0.129    0.000  3.793  0.025 
 H9 #25     C3 #9       2.736    0.405    0.749   -0.344    0.000  3.633  0.027 
 H9 #25     C5 #11      3.831   -0.024    0.022   -0.046    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAJWIW

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         6    N1 #4        10
 N3 #5         9    N5 #6         9    C1 #7         1    C2 #8         3
 C3 #9         1    C4 #10        3    C6 #11        3    H1 #12       28
 H11 #13       5    H12 #14       5    H13 #15       5    H31 #16       5
 H32 #17       5    H33 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=N   O2 #2       O=CN   O3 #3       OC=N   N1 #4       NC=O
 N3 #5       N=C    N5 #6       N=C    C1 #7       CR     C2 #8       CONN
 C3 #9       CR     C4 #10      C=N    C6 #11      C=N    H1 #12      HNCO
 H11 #13     HC     H12 #14     HC     H13 #15     HC     H31 #16     HC  
 H32 #17     HC     H33 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.430    O2 #2     -0.570    O3 #3     -0.430    N1 #4     -0.490
 N3 #5     -0.661    N5 #6     -0.661    C1 #7      0.280    C2 #8      0.841
 C3 #9      0.280    C4 #10     0.811    C6 #11     0.660    H1 #12     0.370
 H11 #13    0.000    H12 #14    0.000    H13 #15    0.000    H31 #16    0.000
 H32 #17    0.000    H33 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N3 #5      0.000    N5 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H11 #13    0.000    H12 #14    0.000    H13 #15    0.000    H31 #16    0.000
 H32 #17    0.000    H33 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -217.77066
 
 Bond Stretching          0.80910
 Angle Bending            7.96584
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.30149
 Bond Torsion
     Rotatable Bonds      1.68544
     Ring Bonds           0.98100
     Total Torsion        2.66644
 Nonbonded
     vdW Repulsion       31.87373
     vdW Attraction     -14.47400
     Net vdW             17.39973
 Electrostatic         -246.31028
 
     RMS gradient =  3.21E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #7          6    1     0      1.430    1.418    0.012     0.050     5.047
 O1 #1      C4 #10         6    3     0      1.355    1.355    0.000     0.000     5.801
 O2 #2      C2 #8          7    3     0      1.227    1.222    0.005     0.023    12.950
 O3 #3      C3 #9          6    1     0      1.433    1.418    0.015     0.075     5.047
 O3 #3      C6 #11         6    3     0      1.352    1.355   -0.003     0.004     5.801
 N1 #4      C2 #8         10    3     0      1.353    1.369   -0.016     0.107     5.829
 N1 #4      C6 #11        10    3     0      1.340    1.369   -0.029     0.367     5.829
 N1 #4      H1 #12        10   28     0      1.006    1.015   -0.009     0.043     6.663
 N3 #5      C2 #8          9    3     1      1.359    1.364   -0.005     0.010     6.273
 N3 #5      C4 #10         9    3     0      1.284    1.290   -0.006     0.025    10.077
 N5 #6      C4 #10         9    3     1      1.357    1.364   -0.007     0.025     6.273
 N5 #6      C6 #11         9    3     0      1.280    1.290   -0.010     0.077    10.077
 C1 #7      H11 #13        1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #7      H12 #14        1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #7      H13 #15        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #9      H31 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #9      H32 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #9      H33 #18        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.8091


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4     1    6    3    0     116.188    108.055      8.133      1.262      0.923
 C3   O3 #3      C6     1    6    3    0     115.904    108.055      7.849      1.178      0.923
 C2   N1 #4      C6     3   10    3    0     119.772    120.274     -0.502      0.004      0.709
 C2   N1 #4      H1     3   10   28    0     118.891    120.277     -1.386      0.024      0.575
 C6   N1 #4      H1     3   10   28    0     121.337    120.277      1.060      0.014      0.575
 C2   N3 #5      C4     3    9    3    1     117.812    111.488      6.324      1.009      1.204
 C4   N5 #6      C6     3    9    3    1     114.882    111.488      3.394      0.297      1.204
 O1   C1 #7      H11    6    1    5    0     110.548    108.577      1.971      0.066      0.781
 O1   C1 #7      H12    6    1    5    0     110.547    108.577      1.970      0.066      0.781
 O1   C1 #7      H13    6    1    5    0     107.934    108.577     -0.643      0.007      0.781
 H11  C1 #7      H12    5    1    5    0     110.990    108.836      2.154      0.052      0.516
 H11  C1 #7      H13    5    1    5    0     108.358    108.836     -0.478      0.003      0.516
 H12  C1 #7      H13    5    1    5    0     108.358    108.836     -0.478      0.003      0.516
 O2   C2 #8      N1     7    3   10    0     119.366    127.152     -7.786      1.271      0.907
 O2   C2 #8      N3     7    3    9    1     122.725    127.084     -4.359      0.492      1.147
 N1   C2 #8      N3    10    3    9    1     117.908    116.608      1.300      0.042      1.154
 O3   C3 #9      H31    6    1    5    0     107.907    108.577     -0.670      0.008      0.781
 O3   C3 #9      H32    6    1    5    0     110.470    108.577      1.893      0.061      0.781
 O3   C3 #9      H33    6    1    5    0     110.470    108.577      1.893      0.061      0.781
 H31  C3 #9      H32    5    1    5    0     108.448    108.836     -0.388      0.002      0.516
 H31  C3 #9      H33    5    1    5    0     108.447    108.836     -0.389      0.002      0.516
 H32  C3 #9      H33    5    1    5    0     111.001    108.836      2.165      0.052      0.516
 O1   C4 #10     N3     6    3    9    0     122.854    119.478      3.376      0.311      1.275
 O1   C4 #10     N5     6    3    9    1     111.008    111.868     -0.860      0.023      1.416
 N3   C4 #10     N5     9    3    9    1     126.138    120.094      6.044      0.858      1.119
 O3   C6 #11     N1     6    3   10    0     112.266    112.187      0.079      0.000      1.405
 O3   C6 #11     N5     6    3    9    0     124.247    119.478      4.769      0.614      1.275
 N1   C6 #11     N5    10    3    9    0     123.487    120.697      2.790      0.185      1.105

     TOTAL ANGLE STRAIN ENERGY =     7.9658


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4     1    6    3    0     116.188      8.133      0.012     -0.037     -0.153
 C4   O1 #1      C1     3    6    1    0     116.188      8.133      0.000     -0.001      0.252
 C3   O3 #3      C6     1    6    3    0     115.904      7.849      0.015     -0.044     -0.153
 C6   O3 #3      C3     3    6    1    0     115.904      7.849     -0.003     -0.015      0.252
 C2   N1 #4      C6     3   10    3    0     119.772     -0.502     -0.016     -0.004     -0.219
 C6   N1 #4      C2     3   10    3    0     119.772     -0.502     -0.029     -0.008     -0.219
 C2   N1 #4      H1     3   10   28    0     118.891     -1.386     -0.016      0.008      0.137
 H1   N1 #4      C2    28   10    3    0     118.891     -1.386     -0.009      0.002      0.066
 C6   N1 #4      H1     3   10   28    0     121.337      1.060     -0.029     -0.010      0.137
 H1   N1 #4      C6    28   10    3    0     121.337      1.060     -0.009     -0.002      0.066
 C2   N3 #5      C4     3    9    3    1     117.812      6.324     -0.005     -0.022      0.300
 C4   N3 #5      C2     3    9    3    1     117.812      6.324     -0.006     -0.028      0.300
 C4   N5 #6      C6     3    9    3    1     114.882      3.394     -0.007     -0.019      0.300
 C6   N5 #6      C4     3    9    3    1     114.882      3.394     -0.010     -0.026      0.300
 O1   C1 #7      H11    6    1    5    0     110.548      1.971      0.012      0.026      0.436
 H11  C1 #7      O1     5    1    6    0     110.548      1.971      0.001      0.000      0.013
 O1   C1 #7      H12    6    1    5    0     110.547      1.970      0.012      0.026      0.436
 H12  C1 #7      O1     5    1    6    0     110.547      1.970      0.001      0.000      0.013
 O1   C1 #7      H13    6    1    5    0     107.934     -0.643      0.012     -0.008      0.436
 H13  C1 #7      O1     5    1    6    0     107.934     -0.643      0.001      0.000      0.013
 H11  C1 #7      H12    5    1    5    0     110.990      2.154      0.001      0.001      0.115
 H12  C1 #7      H11    5    1    5    0     110.990      2.154      0.001      0.001      0.115
 H11  C1 #7      H13    5    1    5    0     108.358     -0.478      0.001      0.000      0.115
 H13  C1 #7      H11    5    1    5    0     108.358     -0.478      0.001      0.000      0.115
 H12  C1 #7      H13    5    1    5    0     108.358     -0.478      0.001      0.000      0.115
 H13  C1 #7      H12    5    1    5    0     108.358     -0.478      0.001      0.000      0.115
 O2   C2 #8      N1     7    3   10    0     119.366     -7.786      0.005     -0.076      0.771
 N1   C2 #8      O2    10    3    7    0     119.366     -7.786     -0.016      0.109      0.353
 O2   C2 #8      N3     7    3    9    2     122.725     -4.359      0.005     -0.017      0.300
 N3   C2 #8      O2     9    3    7    2     122.725     -4.359     -0.005      0.015      0.300
 N1   C2 #8      N3    10    3    9    1     117.908      1.300     -0.016     -0.015      0.300
 N3   C2 #8      N1     9    3   10    1     117.908      1.300     -0.005     -0.005      0.300
 O3   C3 #9      H31    6    1    5    0     107.907     -0.670      0.015     -0.011      0.436
 H31  C3 #9      O3     5    1    6    0     107.907     -0.670      0.000      0.000      0.013
 O3   C3 #9      H32    6    1    5    0     110.470      1.893      0.015      0.030      0.436
 H32  C3 #9      O3     5    1    6    0     110.470      1.893      0.001      0.000      0.013
 O3   C3 #9      H33    6    1    5    0     110.470      1.893      0.015      0.030      0.436
 H33  C3 #9      O3     5    1    6    0     110.470      1.893      0.001      0.000      0.013
 H31  C3 #9      H32    5    1    5    0     108.448     -0.388      0.000      0.000      0.115
 H32  C3 #9      H31    5    1    5    0     108.448     -0.388      0.001      0.000      0.115
 H31  C3 #9      H33    5    1    5    0     108.447     -0.389      0.000      0.000      0.115
 H33  C3 #9      H31    5    1    5    0     108.447     -0.389      0.001      0.000      0.115
 H32  C3 #9      H33    5    1    5    0     111.001      2.165      0.001      0.001      0.115
 H33  C3 #9      H32    5    1    5    0     111.001      2.165      0.001      0.001      0.115
 O1   C4 #10     N3     6    3    9    0     122.854      3.376      0.000      0.000      0.300
 N3   C4 #10     O1     9    3    6    0     122.854      3.376     -0.006     -0.015      0.300
 O1   C4 #10     N5     6    3    9    2     111.008     -0.860      0.000      0.000      0.300
 N5   C4 #10     O1     9    3    6    2     111.008     -0.860     -0.007      0.005      0.300
 N3   C4 #10     N5     9    3    9    1     126.138      6.044     -0.006     -0.027      0.300
 N5   C4 #10     N3     9    3    9    1     126.138      6.044     -0.007     -0.034      0.300
 O3   C6 #11     N1     6    3   10    0     112.266      0.079     -0.003      0.000      0.300
 N1   C6 #11     O3    10    3    6    0     112.266      0.079     -0.029     -0.002      0.300
 O3   C6 #11     N5     6    3    9    0     124.247      4.769     -0.003     -0.011      0.300
 N5   C6 #11     O3     9    3    6    0     124.247      4.769     -0.010     -0.037      0.300
 N1   C6 #11     N5    10    3    9    0     123.487      2.790     -0.029     -0.060      0.300
 N5   C6 #11     N1     9    3   10    0     123.487      2.790     -0.010     -0.021      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3015


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   H1 #12         3 10  3 28         0.000       0.000     -0.030
 C2   N1   H1   C6 #11         3 10 28  3         0.000       0.000     -0.030
 C6   N1   H1   C2 #8          3 10 28  3         0.000       0.000     -0.030
 O2   C2   N1   N3 #5          7  3 10  9         0.000       0.000      0.130
 O2   C2   N3   N1 #4          7  3  9 10         0.000       0.000      0.130
 N1   C2   N3   O2 #2         10  3  9  7         0.000       0.000      0.130
 O1   C4   N3   N5 #6          6  3  9  9         0.000       0.000      0.130
 O1   C4   N5   N3 #5          6  3  9  9         0.000       0.000      0.130
 N3   C4   N5   O1 #1          9  3  9  6         0.000       0.000      0.130
 O3   C6   N1   N5 #6          6  3 10  9         0.000       0.000      0.130
 O3   C6   N5   N1 #4          6  3  9 10         0.000       0.000      0.130
 N1   C6   N5   O3 #3         10  3  9  6         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C4 #10     N3 #5      C2        6   3   9   3     0     180.000     0.000   0.000  16.000   0.000
 O1   C4 #10     N5 #6      C6        6   3   9   3     1     180.000     0.000   0.000   1.800   0.000
 O2   C2 #8      N1 #4      C6        7   3  10   3     0    -180.000     0.000   0.776  -0.585  -0.145
 O2   C2 #8      N1 #4      H1        7   3  10  28     0       0.001     0.981   1.435   4.975  -0.454
 O2   C2 #8      N3 #5      C4        7   3   9   3     1    -180.000     0.000   0.000   1.800   0.000
 O3   C6 #11     N1 #4      C2        6   3  10   3     0    -180.000     0.000   0.000   6.000   0.000
 O3   C6 #11     N1 #4      H1        6   3  10  28     0       0.000     0.000   0.000   6.000   0.000
 O3   C6 #11     N5 #6      C4        6   3   9   3     0     180.000     0.000   0.000  16.000   0.000
 N1   C2 #8      N3 #5      C4       10   3   9   3     1       0.001     0.000   0.000   1.800   0.000
 N1   C6 #11     O3 #3      C3       10   3   6   1     0     180.000     0.000   0.000   5.500   0.000
 N1   C6 #11     N5 #6      C4       10   3   9   3     0       0.000     0.000   0.000  16.000   0.000
 N3   C2 #8      N1 #4      C6        9   3  10   3     2       0.000     0.000   0.000   6.000   0.000
 N3   C2 #8      N1 #4      H1        9   3  10  28     2     180.000     0.000   0.000   6.000   0.000
 N3   C4 #10     O1 #1      C1        9   3   6   1     0       0.000     0.000   0.000   5.500   0.000
 N3   C4 #10     N5 #6      C6        9   3   9   3     1       0.000     0.000   0.000   1.800   0.000
 N5   C4 #10     O1 #1      C1        9   3   6   1     2    -180.000     0.000   0.000   5.500   0.000
 N5   C4 #10     N3 #5      C2        9   3   9   3     0      -0.001     0.000   0.000  16.000   0.000
 N5   C6 #11     O3 #3      C3        9   3   6   1     0       0.000     0.000   0.000   5.500   0.000
 N5   C6 #11     N1 #4      C2        9   3  10   3     0       0.000     0.000   0.000   6.000   0.000
 N5   C6 #11     N1 #4      H1        9   3  10  28     0     180.000     0.000   0.000   6.000   0.000
 C4   O1 #1      C1 #7      H11       3   6   1   5     0     -61.650     0.421   0.572   0.000  -0.304
 C4   O1 #1      C1 #7      H12       3   6   1   5     0      61.651     0.421   0.572   0.000  -0.304
 C4   O1 #1      C1 #7      H13       3   6   1   5     0    -180.000     0.000   0.572   0.000  -0.304
 C6   O3 #3      C3 #9      H31       3   6   1   5     0     180.000     0.000   0.572   0.000  -0.304
 C6   O3 #3      C3 #9      H32       3   6   1   5     0     -61.603     0.421   0.572   0.000  -0.304
 C6   O3 #3      C3 #9      H33       3   6   1   5     0      61.603     0.421   0.572   0.000  -0.304

   TOTAL TORSION STRAIN ENERGY =     2.6664


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -227.225    17.400    31.874   -14.474  -246.310     1.685

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      O1 #1       3.942   -0.065    0.036   -0.101   17.527  3.742  0.071 
 N3 #5      O3 #3       4.001   -0.060    0.025   -0.084   23.298  3.682  0.073 
 N5 #6      O2 #2       3.947   -0.060    0.027   -0.087   31.305  3.655  0.072 
 C1 #7      N3 #5       2.690    2.618    4.060   -1.442  -16.821  3.867  0.069 
 C1 #7      N5 #6       3.551   -0.040    0.202   -0.242  -12.800  3.867  0.069 
 C2 #8      O1 #1       3.538   -0.049    0.164   -0.214  -25.101  3.799  0.067 
 C2 #8      O3 #3       3.501   -0.042    0.187   -0.229  -25.362  3.799  0.067 
 C2 #8      N5 #6       2.720    2.478    3.871   -1.393  -49.973  3.892  0.069 
 C2 #8      C1 #7       4.050   -0.066    0.051   -0.117   19.075  3.961  0.068 
 C3 #9      N1 #4       3.546   -0.026    0.240   -0.266   -9.502  3.914  0.070 
 C3 #9      N5 #6       2.708    2.440    3.823   -1.383  -16.713  3.867  0.069 
 C4 #10     O2 #2       3.402   -0.018    0.241   -0.259  -33.350  3.776  0.066 
 C4 #10     O3 #3       3.512   -0.044    0.180   -0.224  -24.383  3.799  0.067 
 C4 #10     N1 #4       2.593    4.583    6.641   -2.058  -37.453  3.938  0.070 
 C4 #10     C3 #9       4.062   -0.066    0.049   -0.115   18.339  3.961  0.068 
 C6 #11     O1 #1       3.399   -0.009    0.268   -0.277  -20.494  3.799  0.067 
 C6 #11     O2 #2       3.443   -0.031    0.209   -0.240  -26.826  3.776  0.066 
 C6 #11     N3 #5       2.655    3.196    4.821   -1.625  -40.163  3.892  0.069 
 C6 #11     C1 #7       4.583   -0.042    0.010   -0.052   13.246  3.961  0.068 
 H1 #12     O2 #2       2.448   -0.019    0.018   -0.038  -21.026  2.443  0.019 
 H1 #12     O3 #3       2.408   -0.019    0.026   -0.044  -16.122  2.469  0.019 
 H1 #12     C4 #10      3.598   -0.026    0.011   -0.037   27.314  3.299  0.033 
 H11 #13    N3 #5       2.689    0.333    0.670   -0.337    0.000  3.489  0.031 
 H11 #13    C4 #10      2.676    0.538    0.935   -0.397    0.000  3.633  0.027 
 H12 #14    N3 #5       2.689    0.333    0.670   -0.337    0.000  3.489  0.031 
 H12 #14    C4 #10      2.676    0.538    0.935   -0.397    0.000  3.633  0.027 
 H13 #15    N3 #5       3.765   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H13 #15    C4 #10      3.268   -0.007    0.103   -0.109    0.000  3.633  0.027 
 H31 #16    N5 #6       3.782   -0.026    0.011   -0.037    0.000  3.489  0.031 
 H31 #16    C6 #11      3.265   -0.006    0.104   -0.110    0.000  3.633  0.027 
 H32 #17    N5 #6       2.706    0.303    0.627   -0.324    0.000  3.489  0.031 
 H32 #17    C6 #11      2.671    0.552    0.954   -0.402    0.000  3.633  0.027 
 H33 #18    N5 #6       2.706    0.303    0.627   -0.324    0.000  3.489  0.031 
 H33 #18    C6 #11      2.671    0.552    0.954   -0.402    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAMHAC

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           3
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    P1 #2        25    O1 #3         6    N1 #4         8
 C1 #5         1    C2 #6         1    C3 #7         1    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14       1    H11 #15       5    H12 #16       5
 H13 #17       5    H21 #18       5    H22 #19       5    H23 #20       5
 H3 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H101 #26      5    H102 #27      5    H103 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S-P    P1 #2       PO     O1 #3       -OP    N1 #4       NR  
 C1 #5       CR     C2 #6       CR     C3 #7       CR     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CR     H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H21 #18     HC     H22 #19     HC     H23 #20     HC  
 H3 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H101 #26    HC     H102 #27    HC     H103 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.677    P1 #2      1.355    O1 #3     -0.551    N1 #4     -0.808
 C1 #5      0.270    C2 #6      0.270    C3 #7      0.423    C4 #8     -0.143
 C5 #9     -0.139    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14    0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H3 #21     0.000    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150    H101 #26   0.000    H102 #27   0.000    H103 #28   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    P1 #2      0.000    O1 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H3 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H101 #26   0.000    H102 #27   0.000    H103 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -20.44858
 
 Bond Stretching          1.74880
 Angle Bending            8.14770
 Out-of-Plane Bending     0.00056
 Stretch-Bend            -0.38255
 Bond Torsion
     Rotatable Bonds     -1.58577
     Ring Bonds           2.66661
     Total Torsion        1.08085
 Nonbonded
     vdW Repulsion       46.64472
     vdW Attraction     -28.65990
     Net vdW             17.98483
 Electrostatic          -49.02875
 
     RMS gradient =  6.91E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      P1 #2         72   25     0      1.950    1.950    0.000     0.000     3.744
 P1 #2      O1 #3         25    6     0      1.641    1.630    0.011     0.042     5.243
 P1 #2      N1 #4         25    8     0      1.671    1.660    0.011     0.039     4.629
 P1 #2      C5 #9         25   37     0      1.761    1.755    0.006     0.010     3.586
 O1 #3      C3 #7          6    1     0      1.442    1.418    0.024     0.207     5.047
 N1 #4      C1 #5          8    1     0      1.463    1.451    0.012     0.049     5.084
 N1 #4      C2 #6          8    1     0      1.465    1.451    0.014     0.070     5.084
 C1 #5      H11 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #5      H12 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #5      H13 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #6      H21 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #6      H22 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      H23 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #7      C4 #8          1   37     0      1.509    1.486    0.023     0.173     4.957
 C3 #7      C10 #14        1    1     0      1.520    1.508    0.012     0.045     4.258
 C3 #7      H3 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #8      C5 #9         37   37     0      1.400    1.374    0.026     0.253     5.573
 C4 #8      C9 #13        37   37     0      1.390    1.374    0.016     0.094     5.573
 C5 #9      C6 #10        37   37     0      1.387    1.374    0.013     0.069     5.573
 C6 #10     C7 #11        37   37     0      1.394    1.374    0.020     0.162     5.573
 C6 #10     H6 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 C7 #11     C8 #12        37   37     0      1.402    1.374    0.028     0.295     5.573
 C7 #11     H7 #23        37    5     0      1.088    1.084    0.004     0.005     5.306
 C8 #12     C9 #13        37   37     0      1.397    1.374    0.023     0.209     5.573
 C8 #12     H8 #24        37    5     0      1.088    1.084    0.004     0.006     5.306
 C9 #13     H9 #25        37    5     0      1.086    1.084    0.002     0.002     5.306
 C10 #14    H101 #26       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #14    H102 #27       1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #14    H103 #28       1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.7488


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #2      O1    72   25    6    0     111.155    112.058     -0.903      0.022      1.219
 S1   P1 #2      N1    72   25    8    0     118.254    117.767      0.487      0.005      0.977
 S1   P1 #2      C5    72   25   37    0     117.579    118.776     -1.197      0.027      0.868
 O1   P1 #2      N1     6   25    8    0     103.178    104.161     -0.983      0.030      1.419
 O1   P1 #2      C5     6   25   37    0      95.342    102.280     -6.938      1.451      1.312
 N1   P1 #2      C5     8   25   37    0     108.024    104.742      3.282      0.255      1.106
 P1   O1 #3      C3    25    6    1    0     113.595    115.581     -1.986      0.096      1.095
 P1   N1 #4      C1    25    8    1    0     118.213    117.482      0.731      0.010      0.865
 P1   N1 #4      C2    25    8    1    0     115.964    117.482     -1.518      0.044      0.865
 C1   N1 #4      C2     1    8    1    0     108.402    107.018      1.384      0.045      1.090
 N1   C1 #5      H11    8    1    5    0     111.533    110.297      1.236      0.022      0.653
 N1   C1 #5      H12    8    1    5    0     111.182    110.297      0.885      0.011      0.653
 N1   C1 #5      H13    8    1    5    0     111.305    110.297      1.008      0.014      0.653
 H11  C1 #5      H12    5    1    5    0     108.295    108.836     -0.541      0.003      0.516
 H11  C1 #5      H13    5    1    5    0     108.495    108.836     -0.341      0.001      0.516
 H12  C1 #5      H13    5    1    5    0     105.805    108.836     -3.031      0.106      0.516
 N1   C2 #6      H21    8    1    5    0     111.420    110.297      1.123      0.018      0.653
 N1   C2 #6      H22    8    1    5    0     111.292    110.297      0.995      0.014      0.653
 N1   C2 #6      H23    8    1    5    0     111.030    110.297      0.733      0.008      0.653
 H21  C2 #6      H22    5    1    5    0     108.656    108.836     -0.180      0.000      0.516
 H21  C2 #6      H23    5    1    5    0     105.960    108.836     -2.876      0.095      0.516
 H22  C2 #6      H23    5    1    5    0     108.280    108.836     -0.556      0.004      0.516
 O1   C3 #7      C4     6    1   37    0     108.158    107.978      0.180      0.001      0.878
 O1   C3 #7      C10    6    1    1    0     108.475    108.133      0.342      0.003      0.992
 O1   C3 #7      H3     6    1    5    0     107.082    108.577     -1.495      0.039      0.781
 C4   C3 #7      C10   37    1    1    0     112.861    108.617      4.244      0.290      0.756
 C4   C3 #7      H3    37    1    5    0     109.420    109.491     -0.071      0.000      0.627
 C10  C3 #7      H3     1    1    5    0     110.644    110.549      0.095      0.000      0.636
 C3   C4 #8      C5     1   37   37    0     113.306    120.419     -7.113      0.935      0.803
 C3   C4 #8      C9     1   37   37    0     126.599    120.419      6.180      0.643      0.803
 C5   C4 #8      C9    37   37   37    0     120.094    119.977      0.117      0.000      0.669
 P1   C5 #9      C4    25   37   37    0     108.886    121.600    -12.714      2.770      0.718
 P1   C5 #9      C6    25   37   37    0     129.642    121.600      8.042      0.961      0.718
 C4   C5 #9      C6    37   37   37    0     121.471    119.977      1.494      0.032      0.669
 C5   C6 #10     C7    37   37   37    0     118.477    119.977     -1.500      0.033      0.669
 C5   C6 #10     H6    37   37    5    0     120.672    120.571      0.101      0.000      0.563
 C7   C6 #10     H6    37   37    5    0     120.850    120.571      0.279      0.001      0.563
 C6   C7 #11     C8    37   37   37    0     120.423    119.977      0.446      0.003      0.669
 C6   C7 #11     H7    37   37    5    0     119.853    120.571     -0.718      0.006      0.563
 C8   C7 #11     H7    37   37    5    0     119.723    120.571     -0.848      0.009      0.563
 C7   C8 #12     C9    37   37   37    0     120.675    119.977      0.698      0.007      0.669
 C7   C8 #12     H8    37   37    5    0     119.544    120.571     -1.027      0.013      0.563
 C9   C8 #12     H8    37   37    5    0     119.780    120.571     -0.791      0.008      0.563
 C4   C9 #13     C8    37   37   37    0     118.858    119.977     -1.119      0.019      0.669
 C4   C9 #13     H9    37   37    5    0     121.140    120.571      0.569      0.004      0.563
 C8   C9 #13     H9    37   37    5    0     120.002    120.571     -0.569      0.004      0.563
 C3   C10 #14    H101   1    1    5    0     111.693    110.549      1.144      0.018      0.636
 C3   C10 #14    H102   1    1    5    0     111.201    110.549      0.652      0.006      0.636
 C3   C10 #14    H103   1    1    5    0     110.339    110.549     -0.210      0.001      0.636
 H101 C10 #14    H102   5    1    5    0     108.211    108.836     -0.625      0.004      0.516
 H101 C10 #14    H103   5    1    5    0     108.535    108.836     -0.301      0.001      0.516
 H102 C10 #14    H103   5    1    5    0     106.686    108.836     -2.150      0.053      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.1477


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #2      O1    72   25    6    0     111.155     -0.903      0.000      0.000      0.250
 O1   P1 #2      S1     6   25   72    0     111.155     -0.903      0.011     -0.006      0.250
 S1   P1 #2      N1    72   25    8    0     118.254      0.487      0.000      0.000      0.250
 N1   P1 #2      S1     8   25   72    0     118.254      0.487      0.011      0.003      0.250
 S1   P1 #2      C5    72   25   37    0     117.579     -1.197      0.000      0.000      0.250
 C5   P1 #2      S1    37   25   72    0     117.579     -1.197      0.006     -0.005      0.250
 O1   P1 #2      N1     6   25    8    0     103.178     -0.983      0.011     -0.008      0.300
 N1   P1 #2      O1     8   25    6    0     103.178     -0.983      0.011     -0.008      0.300
 O1   P1 #2      C5     6   25   37    0      95.342     -6.938      0.011     -0.056      0.300
 C5   P1 #2      O1    37   25    6    0      95.342     -6.938      0.006     -0.033      0.300
 N1   P1 #2      C5     8   25   37    0     108.024      3.282      0.011      0.027      0.300
 C5   P1 #2      N1    37   25    8    0     108.024      3.282      0.006      0.015      0.300
 P1   O1 #3      C3    25    6    1    0     113.595     -1.986      0.011     -0.027      0.500
 C3   O1 #3      P1     1    6   25    0     113.595     -1.986      0.024     -0.037      0.300
 P1   N1 #4      C1    25    8    1    0     118.213      0.731      0.011      0.010      0.500
 C1   N1 #4      P1     1    8   25    0     118.213      0.731      0.012      0.006      0.300
 P1   N1 #4      C2    25    8    1    0     115.964     -1.518      0.011     -0.021      0.500
 C2   N1 #4      P1     1    8   25    0     115.964     -1.518      0.014     -0.016      0.300
 C1   N1 #4      C2     1    8    1    0     108.402      1.384      0.012      0.013      0.312
 C2   N1 #4      C1     1    8    1    0     108.402      1.384      0.014      0.015      0.312
 N1   C1 #5      H11    8    1    5    0     111.533      1.236      0.012      0.013      0.358
 H11  C1 #5      N1     5    1    8    0     111.533      1.236      0.002      0.000      0.027
 N1   C1 #5      H12    8    1    5    0     111.182      0.885      0.012      0.009      0.358
 H12  C1 #5      N1     5    1    8    0     111.182      0.885      0.000      0.000      0.027
 N1   C1 #5      H13    8    1    5    0     111.305      1.008      0.012      0.011      0.358
 H13  C1 #5      N1     5    1    8    0     111.305      1.008      0.003      0.000      0.027
 H11  C1 #5      H12    5    1    5    0     108.295     -0.541      0.002      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     108.295     -0.541      0.000      0.000      0.115
 H11  C1 #5      H13    5    1    5    0     108.495     -0.341      0.002      0.000      0.115
 H13  C1 #5      H11    5    1    5    0     108.495     -0.341      0.003      0.000      0.115
 H12  C1 #5      H13    5    1    5    0     105.805     -3.031      0.000      0.000      0.115
 H13  C1 #5      H12    5    1    5    0     105.805     -3.031      0.003     -0.003      0.115
 N1   C2 #6      H21    8    1    5    0     111.420      1.123      0.014      0.014      0.358
 H21  C2 #6      N1     5    1    8    0     111.420      1.123      0.003      0.000      0.027
 N1   C2 #6      H22    8    1    5    0     111.292      0.995      0.014      0.013      0.358
 H22  C2 #6      N1     5    1    8    0     111.292      0.995      0.002      0.000      0.027
 N1   C2 #6      H23    8    1    5    0     111.030      0.733      0.014      0.009      0.358
 H23  C2 #6      N1     5    1    8    0     111.030      0.733      0.001      0.000      0.027
 H21  C2 #6      H22    5    1    5    0     108.656     -0.180      0.003      0.000      0.115
 H22  C2 #6      H21    5    1    5    0     108.656     -0.180      0.002      0.000      0.115
 H21  C2 #6      H23    5    1    5    0     105.960     -2.876      0.003     -0.002      0.115
 H23  C2 #6      H21    5    1    5    0     105.960     -2.876      0.001     -0.001      0.115
 H22  C2 #6      H23    5    1    5    0     108.280     -0.556      0.002      0.000      0.115
 H23  C2 #6      H22    5    1    5    0     108.280     -0.556      0.001      0.000      0.115
 O1   C3 #7      C4     6    1   37    0     108.158      0.180      0.024      0.003      0.310
 C4   C3 #7      O1    37    1    6    0     108.158      0.180      0.023      0.002      0.160
 O1   C3 #7      C10    6    1    1    0     108.475      0.342      0.024      0.009      0.417
 C10  C3 #7      O1     1    1    6    0     108.475      0.342      0.012      0.002      0.173
 O1   C3 #7      H3     6    1    5    0     107.082     -1.495      0.024     -0.040      0.436
 H3   C3 #7      O1     5    1    6    0     107.082     -1.495      0.002      0.000      0.013
 C4   C3 #7      C10   37    1    1    0     112.861      4.244      0.023      0.062      0.260
 C10  C3 #7      C4     1    1   37    0     112.861      4.244      0.012      0.020      0.152
 C4   C3 #7      H3    37    1    5    0     109.420     -0.071      0.023     -0.001      0.287
 H3   C3 #7      C4     5    1   37    0     109.420     -0.071      0.002      0.000      0.074
 C10  C3 #7      H3     1    1    5    0     110.644      0.095      0.012      0.001      0.227
 H3   C3 #7      C10    5    1    1    0     110.644      0.095      0.002      0.000      0.070
 C3   C4 #8      C5     1   37   37    0     113.306     -7.113      0.023     -0.195      0.485
 C5   C4 #8      C3    37   37    1    0     113.306     -7.113      0.026     -0.143      0.311
 C3   C4 #8      C9     1   37   37    0     126.599      6.180      0.023      0.170      0.485
 C9   C4 #8      C3    37   37    1    0     126.599      6.180      0.016      0.075      0.311
 C5   C4 #8      C9    37   37   37    0     120.094      0.117      0.026     -0.003     -0.411
 C9   C4 #8      C5    37   37   37    0     120.094      0.117      0.016     -0.002     -0.411
 P1   C5 #9      C4    25   37   37    0     108.886    -12.714      0.006     -0.100      0.500
 C4   C5 #9      P1    37   37   25    0     108.886    -12.714      0.026     -0.247      0.300
 P1   C5 #9      C6    25   37   37    0     129.642      8.042      0.006      0.063      0.500
 C6   C5 #9      P1    37   37   25    0     129.642      8.042      0.013      0.081      0.300
 C4   C5 #9      C6    37   37   37    0     121.471      1.494      0.026     -0.040     -0.411
 C6   C5 #9      C4    37   37   37    0     121.471      1.494      0.013     -0.021     -0.411
 C5   C6 #10     C7    37   37   37    0     118.477     -1.500      0.013      0.021     -0.411
 C7   C6 #10     C5    37   37   37    0     118.477     -1.500      0.020      0.032     -0.411
 C5   C6 #10     H6    37   37    5    0     120.672      0.101      0.013      0.001      0.250
 H6   C6 #10     C5     5   37   37    0     120.672      0.101      0.002      0.000      0.279
 C7   C6 #10     H6    37   37    5    0     120.850      0.279      0.020      0.004      0.250
 H6   C6 #10     C7     5   37   37    0     120.850      0.279      0.002      0.000      0.279
 C6   C7 #11     C8    37   37   37    0     120.423      0.446      0.020     -0.009     -0.411
 C8   C7 #11     C6    37   37   37    0     120.423      0.446      0.028     -0.013     -0.411
 C6   C7 #11     H7    37   37    5    0     119.853     -0.718      0.020     -0.009      0.250
 H7   C7 #11     C6     5   37   37    0     119.853     -0.718      0.004     -0.002      0.279
 C8   C7 #11     H7    37   37    5    0     119.723     -0.848      0.028     -0.015      0.250
 H7   C7 #11     C8     5   37   37    0     119.723     -0.848      0.004     -0.002      0.279
 C7   C8 #12     C9    37   37   37    0     120.675      0.698      0.028     -0.020     -0.411
 C9   C8 #12     C7    37   37   37    0     120.675      0.698      0.023     -0.017     -0.411
 C7   C8 #12     H8    37   37    5    0     119.544     -1.027      0.028     -0.018      0.250
 H8   C8 #12     C7     5   37   37    0     119.544     -1.027      0.004     -0.003      0.279
 C9   C8 #12     H8    37   37    5    0     119.780     -0.791      0.023     -0.012      0.250
 H8   C8 #12     C9     5   37   37    0     119.780     -0.791      0.004     -0.002      0.279
 C4   C9 #13     C8    37   37   37    0     118.858     -1.119      0.016      0.018     -0.411
 C8   C9 #13     C4    37   37   37    0     118.858     -1.119      0.023      0.027     -0.411
 C4   C9 #13     H9    37   37    5    0     121.140      0.569      0.016      0.006      0.250
 H9   C9 #13     C4     5   37   37    0     121.140      0.569      0.002      0.001      0.279
 C8   C9 #13     H9    37   37    5    0     120.002     -0.569      0.023     -0.008      0.250
 H9   C9 #13     C8     5   37   37    0     120.002     -0.569      0.002     -0.001      0.279
 C3   C10 #14    H101   1    1    5    0     111.693      1.144      0.012      0.008      0.227
 H101 C10 #14    C3     5    1    1    0     111.693      1.144      0.002      0.000      0.070
 C3   C10 #14    H102   1    1    5    0     111.201      0.652      0.012      0.005      0.227
 H102 C10 #14    C3     5    1    1    0     111.201      0.652      0.003      0.000      0.070
 C3   C10 #14    H103   1    1    5    0     110.339     -0.210      0.012     -0.001      0.227
 H103 C10 #14    C3     5    1    1    0     110.339     -0.210      0.002      0.000      0.070
 H101 C10 #14    H102   5    1    5    0     108.211     -0.625      0.002      0.000      0.115
 H102 C10 #14    H101   5    1    5    0     108.211     -0.625      0.003     -0.001      0.115
 H101 C10 #14    H103   5    1    5    0     108.535     -0.301      0.002      0.000      0.115
 H103 C10 #14    H101   5    1    5    0     108.535     -0.301      0.002      0.000      0.115
 H102 C10 #14    H103   5    1    5    0     106.686     -2.150      0.003     -0.002      0.115
 H103 C10 #14    H102   5    1    5    0     106.686     -2.150      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3826


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   C2 #6         25  8  1  1       -42.506       0.000      0.000
 P1   N1   C2   C1 #5         25  8  1  1        41.470       0.000      0.000
 C1   N1   C2   P1 #2          1  8  1 25       -38.865       0.000      0.000
 C3   C4   C5   C9 #13         1 37 37 37         0.272       0.000      0.040
 C3   C4   C9   C5 #9          1 37 37 37        -0.311       0.000      0.040
 C5   C4   C9   C3 #7         37 37 37  1         0.289       0.000      0.040
 P1   C5   C4   C6 #10        25 37 37 37         0.279       0.000      0.035
 P1   C5   C6   C4 #8         25 37 37 37        -0.343       0.000      0.035
 C4   C5   C6   P1 #2         37 37 37 25         0.310       0.000      0.035
 C5   C6   C7   H6 #22        37 37 37  5         0.122       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37        -0.125       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37         0.125       0.000      0.015
 C6   C7   C8   H7 #23        37 37 37  5         0.180       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37        -0.179       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37         0.179       0.000      0.015
 C7   C8   C9   H8 #24        37 37 37  5         0.211       0.000      0.015
 C7   C8   H8   C9 #13        37 37  5 37        -0.209       0.000      0.015
 C9   C8   H8   C7 #11        37 37  5 37         0.209       0.000      0.015
 C4   C9   C8   H9 #25        37 37 37  5        -0.139       0.000      0.015
 C4   C9   H9   C8 #12        37 37  5 37         0.142       0.000      0.015
 C8   C9   H9   C4 #8         37 37  5 37        -0.140       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0006


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   P1 #2      O1 #3      C3       72  25   6   1     0    -114.287     0.636   0.000   0.000   0.650
 S1   P1 #2      N1 #4      C1       72  25   8   1     0     179.067     0.000   0.000   0.000   0.316
 S1   P1 #2      N1 #4      C2       72  25   8   1     0     -49.655     0.023   0.000   0.000   0.316
 S1   P1 #2      C5 #9      C4       72  25  37  37     0     112.643     0.000   0.000   0.000   0.000
 S1   P1 #2      C5 #9      C6       72  25  37  37     0     -66.994     0.000   0.000   0.000   0.000
 P1   O1 #3      C3 #7      C4       25   6   1  37     5      -8.847     0.374   0.000  -0.200   0.400
 P1   O1 #3      C3 #7      C10      25   6   1   1     0     113.881     0.195   0.000   0.000   0.200
 P1   O1 #3      C3 #7      H3       25   6   1   5     0    -126.677     0.059   0.000   0.000   0.061
 P1   N1 #4      C1 #5      H11      25   8   1   5     0      65.384    -0.238   0.000  -0.300   0.500
 P1   N1 #4      C1 #5      H12      25   8   1   5     0     -55.601    -0.198   0.000  -0.300   0.500
 P1   N1 #4      C1 #5      H13      25   8   1   5     0    -173.288     0.011   0.000  -0.300   0.500
 P1   N1 #4      C2 #6      H21      25   8   1   5     0     173.028     0.012   0.000  -0.300   0.500
 P1   N1 #4      C2 #6      H22      25   8   1   5     0     -65.527    -0.238   0.000  -0.300   0.500
 P1   N1 #4      C2 #6      H23      25   8   1   5     0      55.170    -0.194   0.000  -0.300   0.500
 P1   C5 #9      C4 #8      C3       25  37  37   1     5       0.106     0.000   0.000   6.000   0.000
 P1   C5 #9      C4 #8      C9       25  37  37  37     0     179.792     0.000   0.000   7.000   0.000
 P1   C5 #9      C6 #10     C7       25  37  37  37     0     179.989     0.000   0.000   7.000   0.000
 P1   C5 #9      C6 #10     H6       25  37  37   5     0       0.130     0.000   0.000   7.000   0.000
 O1   P1 #2      N1 #4      C1        6  25   8   1     0     -57.798     0.001   0.000   0.000   0.316
 O1   P1 #2      N1 #4      C2        6  25   8   1     0      73.480     0.038   0.000   0.000   0.316
 O1   P1 #2      C5 #9      C4        6  25  37  37     0      -4.600     0.000   0.000   0.000   0.000
 O1   P1 #2      C5 #9      C6        6  25  37  37     0     175.762     0.000   0.000   0.000   0.000
 O1   C3 #7      C4 #8      C5        6   1  37  37     5       5.303     0.000   0.000   0.000   0.000
 O1   C3 #7      C4 #8      C9        6   1  37  37     0    -174.358     0.003   0.000   0.000   0.150
 O1   C3 #7      C10 #14    H101      6   1   1   5     0     177.942     0.002  -0.654   1.072   0.279
 O1   C3 #7      C10 #14    H102      6   1   1   5     0     -61.056     0.336  -0.654   1.072   0.279
 O1   C3 #7      C10 #14    H103      6   1   1   5     0      57.124     0.253  -0.654   1.072   0.279
 N1   P1 #2      O1 #3      C3        8  25   6   1     0     117.984     0.648   0.000   0.000   0.650
 N1   P1 #2      C5 #9      C4        8  25  37  37     0    -110.337     0.000   0.000   0.000   0.000
 N1   P1 #2      C5 #9      C6        8  25  37  37     0      70.026     0.000   0.000   0.000   0.000
 C1   N1 #4      P1 #2      C5        1   8  25  37     0      42.383     0.063   0.000   0.000   0.316
 C1   N1 #4      C2 #6      H21       1   8   1   5     0     -51.233     0.115   0.393  -0.385   0.562
 C1   N1 #4      C2 #6      H22       1   8   1   5     0      70.212    -0.039   0.393  -0.385   0.562
 C1   N1 #4      C2 #6      H23       1   8   1   5     0    -169.091     0.034   0.393  -0.385   0.562
 C2   N1 #4      P1 #2      C5        1   8  25  37     0     173.661     0.009   0.000   0.000   0.316
 C2   N1 #4      C1 #5      H11       1   8   1   5     0     -69.211    -0.038   0.393  -0.385   0.562
 C2   N1 #4      C1 #5      H12       1   8   1   5     0     169.804     0.030   0.393  -0.385   0.562
 C2   N1 #4      C1 #5      H13       1   8   1   5     0      52.116     0.101   0.393  -0.385   0.562
 C3   O1 #3      P1 #2      C5        1   6  25  37     5       8.042     0.221   0.000   0.000   0.231
 C3   C4 #8      C5 #9      C6        1  37  37  37     0     179.779     0.000   0.000   7.000   0.000
 C3   C4 #8      C9 #13     C8        1  37  37  37     0     179.978     0.000   0.000   7.000   0.000
 C3   C4 #8      C9 #13     H9        1  37  37   5     0      -0.184     0.000   0.000   7.000   0.000
 C4   C3 #7      C10 #14    H101     37   1   1   5     0     -62.226     0.001   0.000   0.000   0.389
 C4   C3 #7      C10 #14    H102     37   1   1   5     0      58.775     0.000   0.000   0.000   0.389
 C4   C3 #7      C10 #14    H103     37   1   1   5     0     176.955     0.002   0.000   0.000   0.389
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.391     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       37  37  37   5     0    -179.467     0.001   0.000   7.000   0.000
 C4   C9 #13     C8 #12     C7       37  37  37  37     0      -0.017     0.000   0.000   7.000   0.000
 C4   C9 #13     C8 #12     H8       37  37  37   5     0     179.739     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      C10      37  37   1   1     0    -114.711     0.371   0.000   0.449   0.000
 C5   C4 #8      C3 #7      H3       37  37   1   5     0     121.625     0.086   0.000  -0.420   0.391
 C5   C4 #8      C9 #13     C8       37  37  37  37     0       0.338     0.000   0.000   7.000   0.000
 C5   C4 #8      C9 #13     H9       37  37  37   5     0    -179.824     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0      -0.063     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H7       37  37  37   5     0    -179.856     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      C9       37  37  37  37     0      -0.536     0.001   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0      -0.122     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H8       37  37  37   5     0    -179.879     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H9       37  37  37   5     0    -179.857     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H6       37  37  37   5     0     179.795     0.000   0.000   7.000   0.000
 C9   C4 #8      C3 #7      C10      37  37   1   1     0      65.628     0.373   0.000   0.449   0.000
 C9   C4 #8      C3 #7      H3       37  37   1   5     0     -58.036    -0.301   0.000  -0.420   0.391
 C9   C8 #12     C7 #11     H7       37  37  37   5     0     179.671     0.000   0.000   7.000   0.000
 H3   C3 #7      C10 #14    H101      5   1   1   5     0      60.759    -0.844   0.284  -1.386   0.314
 H3   C3 #7      C10 #14    H102      5   1   1   5     0    -178.240    -0.001   0.284  -1.386   0.314
 H3   C3 #7      C10 #14    H103      5   1   1   5     0     -60.060    -0.828   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H7        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0      -0.086     0.000   0.000   7.000   0.000
 H8   C8 #12     C9 #13     H9        5  37  37   5     0      -0.100     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.0808


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -32.630    17.985    46.645   -28.660   -49.029    -1.586

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      S1 #1       4.454   -0.116    0.098   -0.214  -10.112  4.393  0.117 
 C1 #5      O1 #3       3.083    0.269    0.772   -0.502  -11.829  3.771  0.068 
 C2 #6      S1 #1       3.496    0.757    1.785   -1.028  -12.842  4.393  0.117 
 C2 #6      O1 #3       3.210    0.101    0.488   -0.387  -11.368  3.771  0.068 
 C3 #7      S1 #1       3.946   -0.025    0.445   -0.470  -17.878  4.393  0.117 
 C3 #7      N1 #4       3.629   -0.032    0.225   -0.257  -23.164  3.984  0.070 
 C3 #7      C1 #5       3.719   -0.057    0.139   -0.197   10.074  3.938  0.068 
 C3 #7      C2 #6       4.507   -0.044    0.012   -0.056    8.332  3.938  0.068 
 C4 #8      S1 #1       4.028   -0.031    0.475   -0.506    5.936  4.478  0.127 
 C4 #8      N1 #4       3.633    0.012    0.324   -0.312    7.839  4.115  0.069 
 C4 #8      C1 #5       3.648   -0.010    0.264   -0.274   -3.479  4.075  0.067 
 C5 #9      C1 #5       3.119    0.784    1.536   -0.752   -2.949  4.075  0.067 
 C5 #9      C2 #6       4.134   -0.066    0.055   -0.121   -2.234  4.075  0.067 
 C6 #10     S1 #1       3.909    0.064    0.679   -0.614    6.390  4.478  0.127 
 C6 #10     O1 #3       3.889   -0.063    0.073   -0.136    5.227  3.936  0.063 
 C6 #10     N1 #4       3.537    0.074    0.444   -0.371    8.413  4.115  0.069 
 C6 #10     C1 #5       3.789   -0.048    0.166   -0.214   -3.503  4.075  0.067 
 C6 #10     C3 #7       3.742   -0.038    0.194   -0.232   -4.172  4.075  0.067 
 C7 #11     S1 #1       5.170   -0.079    0.019   -0.099    6.463  4.478  0.127 
 C7 #11     P1 #2       4.093   -0.121    0.091   -0.213  -12.222  3.995  0.125 
 C7 #11     C3 #7       4.283   -0.061    0.035   -0.096   -4.868  4.075  0.067 
 C7 #11     C4 #8       2.783    4.122    6.023   -1.901    1.892  4.193  0.068 
 C8 #12     P1 #2       4.508   -0.087    0.026   -0.113  -14.814  3.995  0.125 
 C8 #12     C3 #7       3.835   -0.055    0.143   -0.198   -4.072  4.075  0.067 
 C8 #12     C5 #9       2.766    4.375    6.353   -1.978    1.844  4.193  0.068 
 C9 #13     S1 #1       5.267   -0.072    0.015   -0.087    6.345  4.478  0.127 
 C9 #13     P1 #2       3.917   -0.123    0.160   -0.284  -12.765  3.995  0.125 
 C9 #13     O1 #3       3.732   -0.055    0.123   -0.177    5.444  3.936  0.063 
 C9 #13     C1 #5       4.640   -0.044    0.012   -0.057   -2.868  4.075  0.067 
 C9 #13     C6 #10      2.821    3.615    5.361   -1.746    1.952  4.193  0.068 
 C10 #14    S1 #1       4.315   -0.116    0.147   -0.263    0.000  4.393  0.117 
 C10 #14    P1 #2       3.572   -0.094    0.328   -0.422    0.000  3.842  0.131 
 C10 #14    C5 #9       3.487    0.084    0.450   -0.367    0.000  4.075  0.067 
 C10 #14    C6 #10      4.701   -0.042    0.010   -0.052    0.000  4.075  0.067 
 C10 #14    C8 #12      4.511   -0.051    0.018   -0.068    0.000  4.075  0.067 
 C10 #14    C9 #13      3.239    0.442    1.033   -0.591    0.000  4.075  0.067 
 H11 #15    P1 #2       3.001    0.038    0.338   -0.300    0.000  3.449  0.061 
 H11 #15    O1 #3       2.772    0.092    0.323   -0.230    0.000  3.325  0.035 
 H11 #15    C2 #6       2.717    0.401    0.748   -0.347    0.000  3.599  0.028 
 H11 #15    C3 #7       3.299   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H11 #15    C4 #8       3.588   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H11 #15    C5 #9       3.465   -0.012    0.076   -0.089    0.000  3.793  0.025 
 H12 #16    P1 #2       2.919    0.107    0.465   -0.359    0.000  3.449  0.061 
 H12 #16    O1 #3       3.430   -0.034    0.024   -0.058    0.000  3.325  0.035 
 H12 #16    C2 #6       3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H12 #16    C3 #7       3.697   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H12 #16    C4 #8       3.217    0.041    0.185   -0.144    0.000  3.793  0.025 
 H12 #16    C5 #9       2.688    0.759    1.213   -0.455    0.000  3.793  0.025 
 H12 #16    C6 #10      3.087    0.107    0.294   -0.187    0.000  3.793  0.025 
 H12 #16    C7 #11      3.854   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H12 #16    C9 #13      3.968   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H13 #17    P1 #2       3.637   -0.055    0.031   -0.086    0.000  3.449  0.061 
 H13 #17    C2 #6       2.575    0.778    1.267   -0.489    0.000  3.599  0.028 
 H21 #18    S1 #1       4.483   -0.032    0.015   -0.047    0.000  4.182  0.037 
 H21 #18    P1 #2       3.617   -0.056    0.033   -0.089    0.000  3.449  0.061 
 H21 #18    C1 #5       2.571    0.793    1.287   -0.494    0.000  3.599  0.028 
 H21 #18    H11 #15     3.010   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H21 #18    H13 #17     2.282    0.241    0.479   -0.238    0.000  2.970  0.022 
 H22 #19    S1 #1       3.840   -0.022    0.109   -0.131    0.000  4.182  0.037 
 H22 #19    P1 #2       2.959    0.069    0.397   -0.328    0.000  3.449  0.061 
 H22 #19    O1 #3       2.914    0.014    0.180   -0.167    0.000  3.325  0.035 
 H22 #19    C1 #5       2.722    0.390    0.732   -0.342    0.000  3.599  0.028 
 H22 #19    H11 #15     2.610    0.007    0.107   -0.100    0.000  2.970  0.022 
 H22 #19    H13 #17     3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H23 #20    S1 #1       3.032    0.887    1.485   -0.598    0.000  4.182  0.037 
 H23 #20    P1 #2       2.872    0.162    0.560   -0.398    0.000  3.449  0.061 
 H23 #20    O1 #3       3.637   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H23 #20    C1 #5       3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H3 #21     P1 #2       3.331   -0.058    0.094   -0.152    0.000  3.449  0.061 
 H3 #21     C1 #5       3.687   -0.027    0.021   -0.048    0.000  3.599  0.028 
 H3 #21     C5 #9       3.162    0.064    0.224   -0.160    0.000  3.793  0.025 
 H3 #21     C9 #13      2.896    0.300    0.583   -0.282    0.000  3.793  0.025 
 H3 #21     H11 #15     3.006   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H6 #22     S1 #1       3.829   -0.020    0.113   -0.133   -8.697  4.182  0.037 
 H6 #22     P1 #2       3.094   -0.012    0.234   -0.246   16.105  3.449  0.061 
 H6 #22     N1 #4       3.530   -0.026    0.045   -0.071  -11.241  3.667  0.028 
 H6 #22     C4 #8       3.416   -0.007    0.091   -0.097   -1.547  3.793  0.025 
 H6 #22     C8 #12      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H6 #22     C9 #13      3.907   -0.024    0.017   -0.040   -1.888  3.793  0.025 
 H7 #23     C4 #8       3.871   -0.024    0.019   -0.043   -1.823  3.793  0.025 
 H7 #23     C5 #9       3.380   -0.001    0.103   -0.104   -1.514  3.793  0.025 
 H7 #23     C9 #13      3.413   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H7 #23     H6 #22      2.493    0.048    0.182   -0.135    2.204  2.970  0.022 
 H8 #24     C4 #8       3.387   -0.002    0.100   -0.103   -1.560  3.793  0.025 
 H8 #24     C5 #9       3.854   -0.024    0.020   -0.044   -1.774  3.793  0.025 
 H8 #24     C6 #10      3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H8 #24     H7 #23      2.478    0.055    0.196   -0.140    2.217  2.970  0.022 
 H9 #25     C3 #7       2.865    0.182    0.429   -0.247    5.428  3.599  0.028 
 H9 #25     C5 #9       3.409   -0.006    0.093   -0.098   -1.501  3.793  0.025 
 H9 #25     C6 #10      3.907   -0.024    0.017   -0.040   -1.888  3.793  0.025 
 H9 #25     C7 #11      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H9 #25     C10 #14     3.214   -0.003    0.115   -0.117    0.000  3.599  0.028 
 H9 #25     H3 #21      2.914   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H9 #25     H8 #24      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H101 #26   O1 #3       3.371   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H101 #26   C4 #8       2.820    0.428    0.763   -0.335    0.000  3.793  0.025 
 H101 #26   C5 #9       4.017   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H101 #26   C9 #13      3.044    0.138    0.343   -0.205    0.000  3.793  0.025 
 H101 #26   H3 #21      2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H101 #26   H9 #25      2.689   -0.008    0.075   -0.082    0.000  2.970  0.022 
 H102 #27   S1 #1       3.726   -0.002    0.157   -0.159    0.000  4.182  0.037 
 H102 #27   P1 #2       3.451   -0.061    0.060   -0.121    0.000  3.449  0.061 
 H102 #27   O1 #3       2.683    0.180    0.464   -0.284    0.000  3.325  0.035 
 H102 #27   C4 #8       2.787    0.497    0.858   -0.361    0.000  3.793  0.025 
 H102 #27   C5 #9       3.429   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H102 #27   C9 #13      3.547   -0.019    0.057   -0.076    0.000  3.793  0.025 
 H102 #27   H3 #21      3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H103 #28   O1 #3       2.639    0.240    0.557   -0.316    0.000  3.325  0.035 
 H103 #28   C4 #8       3.468   -0.013    0.076   -0.088    0.000  3.793  0.025 
 H103 #28   H3 #21      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAMYUN

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    N1 #2        10    C2 #3         3    O2 #4         7
 C3 #5         1    C4 #6         1    C5 #7         3    O5 #8         7
 H31 #9        5    H32 #10       5    H41 #11       5    H42 #12       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     N1 #2       NC=O   C2 #3       C=ON   O2 #4       O=CN
 C3 #5       CR     C4 #6       CR     C5 #7       C=ON   O5 #8       O=CN
 H31 #9      HC     H32 #10     HC     H41 #11     HC     H42 #12     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1     0.006    N1 #2     -0.126    C2 #3      0.569    O2 #4     -0.570
 C3 #5      0.061    C4 #6      0.061    C5 #7      0.569    O5 #8     -0.570
 H31 #9     0.000    H32 #10    0.000    H41 #11    0.000    H42 #12    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    N1 #2      0.000    C2 #3      0.000    O2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    O5 #8      0.000
 H31 #9     0.000    H32 #10    0.000    H41 #11    0.000    H42 #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -21.88548
 
 Bond Stretching          0.10057
 Angle Bending            2.86915
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.15664
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           1.34730
     Total Torsion        1.34730
 Nonbonded
     vdW Repulsion        8.69838
     vdW Attraction      -6.71950
     Net vdW              1.97888
 Electrostatic          -28.02474
 
     RMS gradient =  2.66E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     N1 #2         13   10     0      1.868    1.878   -0.010     0.024     3.110
 N1 #2      C2 #3         10    3     0      1.366    1.369   -0.003     0.004     5.829
 N1 #2      C5 #7         10    3     0      1.366    1.369   -0.003     0.004     5.829
 C2 #3      O2 #4          3    7     0      1.223    1.222    0.001     0.000    12.950
 C2 #3      C3 #5          3    1     0      1.500    1.492    0.008     0.020     4.190
 C3 #5      C4 #6          1    1     0      1.517    1.508    0.009     0.025     4.258
 C3 #5      H31 #9         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      H32 #10        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      C5 #7          1    3     0      1.500    1.492    0.008     0.020     4.190
 C4 #6      H41 #11        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      H42 #12        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #7      O5 #8          3    7     0      1.223    1.222    0.001     0.000    12.950

      TOTAL BOND STRAIN ENERGY =     0.1006


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 BR1  N1 #2      C2    13   10    3    0     123.226    118.867      4.359      0.403      0.998
 BR1  N1 #2      C5    13   10    3    0     123.226    118.867      4.359      0.403      0.998
 C2   N1 #2      C5     3   10    3    0     113.548    120.274     -6.726      0.736      0.709
 N1   C2 #3      O2    10    3    7    0     128.135    127.152      0.983      0.019      0.907
 N1   C2 #3      C3    10    3    1    0     108.400    112.735     -4.335      0.418      0.984
 O2   C2 #3      C3     7    3    1    0     123.465    124.410     -0.945      0.018      0.938
 C2   C3 #5      C4     3    1    1    0     104.826    107.517     -2.691      0.126      0.777
 C2   C3 #5      H31    3    1    5    0     109.828    108.385      1.443      0.029      0.650
 C2   C3 #5      H32    3    1    5    0     109.828    108.385      1.443      0.029      0.650
 C4   C3 #5      H31    1    1    5    0     111.352    110.549      0.803      0.009      0.636
 C4   C3 #5      H32    1    1    5    0     111.352    110.549      0.803      0.009      0.636
 H31  C3 #5      H32    5    1    5    0     109.559    108.836      0.723      0.006      0.516
 C3   C4 #6      C5     1    1    3    0     104.826    107.517     -2.691      0.126      0.777
 C3   C4 #6      H41    1    1    5    0     111.352    110.549      0.803      0.009      0.636
 C3   C4 #6      H42    1    1    5    0     111.352    110.549      0.803      0.009      0.636
 C5   C4 #6      H41    3    1    5    0     109.828    108.385      1.443      0.029      0.650
 C5   C4 #6      H42    3    1    5    0     109.828    108.385      1.443      0.029      0.650
 H41  C4 #6      H42    5    1    5    0     109.559    108.836      0.723      0.006      0.516
 N1   C5 #7      C4    10    3    1    0     108.400    112.735     -4.335      0.418      0.984
 N1   C5 #7      O5    10    3    7    0     128.135    127.152      0.983      0.019      0.907
 C4   C5 #7      O5     1    3    7    0     123.465    124.410     -0.945      0.018      0.938

     TOTAL ANGLE STRAIN ENERGY =     2.8691


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 BR1  N1 #2      C2    13   10    3    0     123.226      4.359     -0.010     -0.057      0.500
 C2   N1 #2      BR1    3   10   13    0     123.226      4.359     -0.003     -0.011      0.300
 BR1  N1 #2      C5    13   10    3    0     123.226      4.359     -0.010     -0.057      0.500
 C5   N1 #2      BR1    3   10   13    0     123.226      4.359     -0.003     -0.011      0.300
 C2   N1 #2      C5     3   10    3    0     113.548     -6.726     -0.003     -0.012     -0.219
 C5   N1 #2      C2     3   10    3    0     113.548     -6.726     -0.003     -0.012     -0.219
 N1   C2 #3      O2    10    3    7    0     128.135      0.983     -0.003     -0.003      0.353
 O2   C2 #3      N1     7    3   10    0     128.135      0.983      0.001      0.001      0.771
 N1   C2 #3      C3    10    3    1    0     108.400     -4.335     -0.003      0.026      0.732
 C3   C2 #3      N1     1    3   10    0     108.400     -4.335      0.008     -0.020      0.223
 O2   C2 #3      C3     7    3    1    0     123.465     -0.945      0.001     -0.001      0.856
 C3   C2 #3      O2     1    3    7    0     123.465     -0.945      0.008     -0.003      0.154
 C2   C3 #5      C4     3    1    1    0     104.826     -2.691      0.008     -0.005      0.092
 C4   C3 #5      C2     1    1    3    0     104.826     -2.691      0.009     -0.013      0.211
 C2   C3 #5      H31    3    1    5    0     109.828      1.443      0.008      0.005      0.157
 H31  C3 #5      C2     5    1    3    0     109.828      1.443      0.001      0.000      0.115
 C2   C3 #5      H32    3    1    5    0     109.828      1.443      0.008      0.005      0.157
 H32  C3 #5      C2     5    1    3    0     109.828      1.443      0.001      0.000      0.115
 C4   C3 #5      H31    1    1    5    0     111.352      0.803      0.009      0.004      0.227
 H31  C3 #5      C4     5    1    1    0     111.352      0.803      0.001      0.000      0.070
 C4   C3 #5      H32    1    1    5    0     111.352      0.803      0.009      0.004      0.227
 H32  C3 #5      C4     5    1    1    0     111.352      0.803      0.001      0.000      0.070
 H31  C3 #5      H32    5    1    5    0     109.559      0.723      0.001      0.000      0.115
 H32  C3 #5      H31    5    1    5    0     109.559      0.723      0.001      0.000      0.115
 C3   C4 #6      C5     1    1    3    0     104.826     -2.691      0.009     -0.013      0.211
 C5   C4 #6      C3     3    1    1    0     104.826     -2.691      0.008     -0.005      0.092
 C3   C4 #6      H41    1    1    5    0     111.352      0.803      0.009      0.004      0.227
 H41  C4 #6      C3     5    1    1    0     111.352      0.803      0.001      0.000      0.070
 C3   C4 #6      H42    1    1    5    0     111.352      0.803      0.009      0.004      0.227
 H42  C4 #6      C3     5    1    1    0     111.352      0.803      0.001      0.000      0.070
 C5   C4 #6      H41    3    1    5    0     109.828      1.443      0.008      0.005      0.157
 H41  C4 #6      C5     5    1    3    0     109.828      1.443      0.001      0.000      0.115
 C5   C4 #6      H42    3    1    5    0     109.828      1.443      0.008      0.005      0.157
 H42  C4 #6      C5     5    1    3    0     109.828      1.443      0.001      0.000      0.115
 H41  C4 #6      H42    5    1    5    0     109.559      0.723      0.001      0.000      0.115
 H42  C4 #6      H41    5    1    5    0     109.559      0.723      0.001      0.000      0.115
 N1   C5 #7      C4    10    3    1    0     108.400     -4.335     -0.003      0.026      0.732
 C4   C5 #7      N1     1    3   10    0     108.400     -4.335      0.008     -0.020      0.223
 N1   C5 #7      O5    10    3    7    0     128.135      0.983     -0.003     -0.003      0.353
 O5   C5 #7      N1     7    3   10    0     128.135      0.983      0.001      0.001      0.771
 C4   C5 #7      O5     1    3    7    0     123.465     -0.945      0.008     -0.003      0.154
 O5   C5 #7      C4     7    3    1    0     123.465     -0.945      0.001     -0.001      0.856

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1566


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 BR1  N1   C2   C5 #7         13 10  3  3         0.000       0.000     -0.020
 BR1  N1   C5   C2 #3         13 10  3  3         0.000       0.000     -0.020
 C2   N1   C5   BR1 #1         3 10  3 13         0.000       0.000     -0.020
 N1   C2   O2   C3 #5         10  3  7  1         0.000       0.000      0.129
 N1   C2   C3   O2 #4         10  3  1  7         0.000       0.000      0.129
 O2   C2   C3   N1 #2          7  3  1 10         0.000       0.000      0.129
 N1   C5   C4   O5 #8         10  3  1  7         0.000       0.000      0.129
 N1   C5   O5   C4 #6         10  3  7  1         0.000       0.000      0.129
 C4   C5   O5   N1 #2          1  3  7 10         0.000       0.000      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  N1 #2      C2 #3      O2       13  10   3   7     0       0.000     0.000   0.000   6.000   0.000
 BR1  N1 #2      C2 #3      C3       13  10   3   1     0    -180.000     0.000   0.000   6.000   0.000
 BR1  N1 #2      C5 #7      C4       13  10   3   1     0     180.000     0.000   0.000   6.000   0.000
 BR1  N1 #2      C5 #7      O5       13  10   3   7     0      -0.001     0.000   0.000   6.000   0.000
 N1   C2 #3      C3 #5      C4       10   3   1   1     5       0.000     0.000   0.000   0.000   0.000
 N1   C2 #3      C3 #5      H31      10   3   1   5     0     119.724     0.506  -0.412   0.693   0.087
 N1   C2 #3      C3 #5      H32      10   3   1   5     0    -119.724     0.506  -0.412   0.693   0.087
 N1   C5 #7      C4 #6      C3       10   3   1   1     5       0.000     0.000   0.000   0.000   0.000
 N1   C5 #7      C4 #6      H41      10   3   1   5     0    -119.724     0.506  -0.412   0.693   0.087
 N1   C5 #7      C4 #6      H42      10   3   1   5     0     119.724     0.506  -0.412   0.693   0.087
 C2   N1 #2      C5 #7      C4        3  10   3   1     5       0.000     0.000   0.000   6.000   0.000
 C2   N1 #2      C5 #7      O5        3  10   3   7     0     180.000     0.000   0.776  -0.585  -0.145
 C2   C3 #5      C4 #6      C5        3   1   1   3     5       0.000     1.700   0.200  -0.800   1.500
 C2   C3 #5      C4 #6      H41       3   1   1   5     0     118.700    -0.022  -0.256   0.058   0.000
 C2   C3 #5      C4 #6      H42       3   1   1   5     0    -118.700    -0.022  -0.256   0.058   0.000
 O2   C2 #3      N1 #2      C5        7   3  10   3     0     180.000     0.000   0.776  -0.585  -0.145
 O2   C2 #3      C3 #5      C4        7   3   1   1     0    -180.000     0.000   0.825   0.139   0.325
 O2   C2 #3      C3 #5      H31       7   3   1   5     0     -60.276    -0.568   0.659  -1.407   0.308
 O2   C2 #3      C3 #5      H32       7   3   1   5     0      60.276    -0.568   0.659  -1.407   0.308
 C3   C2 #3      N1 #2      C5        1   3  10   3     5       0.000     0.000   0.000   6.000   0.000
 C3   C4 #6      C5 #7      O5        1   1   3   7     0    -180.000     0.000   0.825   0.139   0.325
 C5   C4 #6      C3 #5      H31       3   1   1   5     0    -118.700    -0.022  -0.256   0.058   0.000
 C5   C4 #6      C3 #5      H32       3   1   1   5     0     118.700    -0.022  -0.256   0.058   0.000
 O5   C5 #7      C4 #6      H41       7   3   1   5     0      60.276    -0.568   0.659  -1.407   0.308
 O5   C5 #7      C4 #6      H42       7   3   1   5     0     -60.276    -0.568   0.659  -1.407   0.308
 H31  C3 #5      C4 #6      H41       5   1   1   5     0       0.000     0.598   0.284  -1.386   0.314
 H31  C3 #5      C4 #6      H42       5   1   1   5     0     122.600    -0.606   0.284  -1.386   0.314
 H32  C3 #5      C4 #6      H41       5   1   1   5     0    -122.600    -0.606   0.284  -1.386   0.314
 H32  C3 #5      C4 #6      H42       5   1   1   5     0       0.000     0.598   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.3473


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -26.046     1.979     8.698    -6.719   -28.025     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      BR1 #1      3.201    0.865    2.066   -1.200   -0.262  4.013  0.138 
 C3 #5      BR1 #1      4.136   -0.156    0.166   -0.322    0.022  4.157  0.156 
 C4 #6      BR1 #1      4.136   -0.156    0.166   -0.322    0.022  4.157  0.156 
 C4 #6      O2 #4       3.571   -0.060    0.122   -0.182   -2.392  3.747  0.067 
 C5 #7      O2 #4       3.466   -0.037    0.192   -0.230  -22.977  3.776  0.066 
 O5 #8      BR1 #1      3.201    0.865    2.066   -1.200   -0.262  4.013  0.138 
 O5 #8      C2 #3       3.466   -0.037    0.192   -0.230  -22.977  3.776  0.066 
 O5 #8      C3 #5       3.571   -0.060    0.122   -0.182   -2.392  3.747  0.067 
 H31 #9     N1 #2       3.060    0.033    0.193   -0.160    0.000  3.563  0.030 
 H31 #9     O2 #4       2.746    0.086    0.316   -0.230    0.000  3.280  0.036 
 H31 #9     C5 #7       3.138    0.024    0.167   -0.142    0.000  3.633  0.027 
 H32 #10    N1 #2       3.060    0.033    0.193   -0.160    0.000  3.563  0.030 
 H32 #10    O2 #4       2.746    0.086    0.316   -0.230    0.000  3.280  0.036 
 H32 #10    C5 #7       3.138    0.024    0.167   -0.142    0.000  3.633  0.027 
 H41 #11    N1 #2       3.060    0.033    0.193   -0.160    0.000  3.563  0.030 
 H41 #11    C2 #3       3.138    0.024    0.167   -0.142    0.000  3.633  0.027 
 H41 #11    O5 #8       2.746    0.086    0.316   -0.230    0.000  3.280  0.036 
 H41 #11    H31 #9      2.314    0.197    0.415   -0.218    0.000  2.970  0.022 
 H41 #11    H32 #10     2.924   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H42 #12    N1 #2       3.060    0.033    0.193   -0.160    0.000  3.563  0.030 
 H42 #12    C2 #3       3.138    0.024    0.167   -0.142    0.000  3.633  0.027 
 H42 #12    O5 #8       2.746    0.086    0.316   -0.230    0.000  3.280  0.036 
 H42 #12    H31 #9      2.924   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H42 #12    H32 #10     2.314    0.197    0.415   -0.218    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAPLUD

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    N1 #2        10    N2 #3        10    N3 #4        10
 C1 #5         3    C2 #6         3    S1 #7        72    O1 #8        32
 O2 #9         7    O3 #10        7    H1 #11       28    H2 #12       28
 H3 #13       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    N1 #2       NC=O   N2 #3       NC=O   N3 #4       NC=O
 C1 #5       CONN   C2 #6       CONN   S1 #7       SM     O1 #8       O2P 
 O2 #9       O=CN   O3 #10      O=CN   H1 #11      HNCO   H2 #12      HNCO
 H3 #13      HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.389    N1 #2     -0.686    N2 #3     -0.686    N3 #4     -0.490
 C1 #5      0.690    C2 #6      0.690    S1 #7     -0.927    O1 #8     -0.950
 O2 #9     -0.570    O3 #10    -0.570    H1 #11     0.370    H2 #12     0.370
 H3 #13     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    S1 #7     -0.500    O1 #8     -0.500
 O2 #9      0.000    O3 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -389.23990
 
 Bond Stretching          2.54911
 Angle Bending            7.10018
 Out-of-Plane Bending    -1.51956
 Stretch-Bend             0.42530
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           6.60527
     Total Torsion        6.60527
 Nonbonded
     vdW Repulsion       12.11070
     vdW Attraction      -7.50325
     Net vdW              4.60745
 Electrostatic         -409.00764
 
     RMS gradient =  2.80E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      N1 #2         25   10     0      1.668    1.714   -0.046     0.628     3.820
 P1 #1      N2 #3         25   10     0      1.668    1.714   -0.046     0.628     3.820
 P1 #1      S1 #7         25   72     0      1.938    1.950   -0.012     0.040     3.744
 P1 #1      O1 #8         25   32     0      1.502    1.510   -0.008     0.042     8.296
 N1 #2      C2 #6         10    3     0      1.340    1.369   -0.029     0.384     5.829
 N1 #2      H1 #11        10   28     0      1.003    1.015   -0.012     0.070     6.663
 N2 #3      C1 #5         10    3     0      1.340    1.369   -0.029     0.383     5.829
 N2 #3      H2 #12        10   28     0      1.003    1.015   -0.012     0.070     6.663
 N3 #4      C1 #5         10    3     0      1.358    1.369   -0.011     0.053     5.829
 N3 #4      C2 #6         10    3     0      1.358    1.369   -0.011     0.052     5.829
 N3 #4      H3 #13        10   28     0      1.006    1.015   -0.009     0.040     6.663
 C1 #5      O2 #9          3    7     0      1.231    1.222    0.009     0.079    12.950
 C2 #6      O3 #10         3    7     0      1.231    1.222    0.009     0.079    12.950

      TOTAL BOND STRAIN ENERGY =     2.5491


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      N2    10   25   10    0      98.114     98.856     -0.742      0.016      1.346
 N1   P1 #1      S1    10   25   72    0     110.408    114.624     -4.216      0.410      1.021
 N1   P1 #1      O1    10   25   32    0     108.118    110.640     -2.522      0.181      1.273
 N2   P1 #1      S1    10   25   72    0     110.407    114.624     -4.217      0.410      1.021
 N2   P1 #1      O1    10   25   32    0     108.118    110.640     -2.522      0.181      1.273
 S1   P1 #1      O1    72   25   32    0     119.522    121.823     -2.301      0.124      1.050
 P1   N1 #2      C2    25   10    3    0     123.627    122.157      1.470      0.037      0.794
 P1   N1 #2      H1    25   10   28    0     116.791    122.785     -5.994      0.367      0.447
 C2   N1 #2      H1     3   10   28    0     118.129    120.277     -2.148      0.059      0.575
 P1   N2 #3      C1    25   10    3    0     123.627    122.157      1.470      0.037      0.794
 P1   N2 #3      H2    25   10   28    0     116.792    122.785     -5.993      0.367      0.447
 C1   N2 #3      H2     3   10   28    0     118.129    120.277     -2.148      0.059      0.575
 C1   N3 #4      C2     3   10    3    0     125.147    120.274      4.873      0.356      0.709
 C1   N3 #4      H3     3   10   28    0     114.274    120.277     -6.003      0.473      0.575
 C2   N3 #4      H3     3   10   28    0     114.274    120.277     -6.003      0.473      0.575
 N2   C1 #5      N3    10    3   10    0     117.676    114.923      2.753      0.263      1.612
 N2   C1 #5      O2    10    3    7    0     121.662    127.152     -5.490      0.622      0.907
 N3   C1 #5      O2    10    3    7    0     120.608    127.152     -6.544      0.891      0.907
 N1   C2 #6      N3    10    3   10    0     117.676    114.923      2.753      0.263      1.612
 N1   C2 #6      O3    10    3    7    0     121.662    127.152     -5.490      0.622      0.907
 N3   C2 #6      O3    10    3    7    0     120.608    127.152     -6.544      0.891      0.907

     TOTAL ANGLE STRAIN ENERGY =     7.1002


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      N2    10   25   10    0      98.114     -0.742     -0.046      0.026      0.300
 N2   P1 #1      N1    10   25   10    0      98.114     -0.742     -0.046      0.026      0.300
 N1   P1 #1      S1    10   25   72    0     110.408     -4.216     -0.046      0.121      0.250
 S1   P1 #1      N1    72   25   10    0     110.408     -4.216     -0.012      0.032      0.250
 N1   P1 #1      O1    10   25   32    0     108.118     -2.522     -0.046      0.087      0.300
 O1   P1 #1      N1    32   25   10    0     108.118     -2.522     -0.008      0.016      0.300
 N2   P1 #1      S1    10   25   72    0     110.407     -4.217     -0.046      0.121      0.250
 S1   P1 #1      N2    72   25   10    0     110.407     -4.217     -0.012      0.032      0.250
 N2   P1 #1      O1    10   25   32    0     108.118     -2.522     -0.046      0.087      0.300
 O1   P1 #1      N2    32   25   10    0     108.118     -2.522     -0.008      0.016      0.300
 S1   P1 #1      O1    72   25   32    0     119.522     -2.301     -0.012      0.017      0.250
 O1   P1 #1      S1    32   25   72    0     119.522     -2.301     -0.008      0.012      0.250
 P1   N1 #2      C2    25   10    3    0     123.627      1.470     -0.046     -0.084      0.500
 C2   N1 #2      P1     3   10   25    0     123.627      1.470     -0.029     -0.033      0.300
 P1   N1 #2      H1    25   10   28    0     116.791     -5.994     -0.046      0.241      0.350
 H1   N1 #2      P1    28   10   25    0     116.791     -5.994     -0.012      0.009      0.050
 C2   N1 #2      H1     3   10   28    0     118.129     -2.148     -0.029      0.022      0.137
 H1   N1 #2      C2    28   10    3    0     118.129     -2.148     -0.012      0.004      0.066
 P1   N2 #3      C1    25   10    3    0     123.627      1.470     -0.046     -0.084      0.500
 C1   N2 #3      P1     3   10   25    0     123.627      1.470     -0.029     -0.033      0.300
 P1   N2 #3      H2    25   10   28    0     116.792     -5.993     -0.046      0.241      0.350
 H2   N2 #3      P1    28   10   25    0     116.792     -5.993     -0.012      0.009      0.050
 C1   N2 #3      H2     3   10   28    0     118.129     -2.148     -0.029      0.022      0.137
 H2   N2 #3      C1    28   10    3    0     118.129     -2.148     -0.012      0.004      0.066
 C1   N3 #4      C2     3   10    3    0     125.147      4.873     -0.011      0.030     -0.219
 C2   N3 #4      C1     3   10    3    0     125.147      4.873     -0.011      0.030     -0.219
 C1   N3 #4      H3     3   10   28    0     114.274     -6.003     -0.011      0.023      0.137
 H3   N3 #4      C1    28   10    3    0     114.274     -6.003     -0.009      0.009      0.066
 C2   N3 #4      H3     3   10   28    0     114.274     -6.003     -0.011      0.023      0.137
 H3   N3 #4      C2    28   10    3    0     114.274     -6.003     -0.009      0.009      0.066
 N2   C1 #5      N3    10    3   10    0     117.676      2.753     -0.029     -0.213      1.050
 N3   C1 #5      N2    10    3   10    0     117.676      2.753     -0.011     -0.080      1.050
 N2   C1 #5      O2    10    3    7    0     121.662     -5.490     -0.029      0.143      0.353
 O2   C1 #5      N2     7    3   10    0     121.662     -5.490      0.009     -0.099      0.771
 N3   C1 #5      O2    10    3    7    0     120.608     -6.544     -0.011      0.064      0.353
 O2   C1 #5      N3     7    3   10    0     120.608     -6.544      0.009     -0.118      0.771
 N1   C2 #6      N3    10    3   10    0     117.676      2.753     -0.029     -0.213      1.050
 N3   C2 #6      N1    10    3   10    0     117.676      2.753     -0.011     -0.080      1.050
 N1   C2 #6      O3    10    3    7    0     121.662     -5.490     -0.029      0.143      0.353
 O3   C2 #6      N1     7    3   10    0     121.662     -5.490      0.009     -0.099      0.771
 N3   C2 #6      O3    10    3    7    0     120.608     -6.544     -0.011      0.064      0.353
 O3   C2 #6      N3     7    3   10    0     120.608     -6.544      0.009     -0.118      0.771

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4253


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C2   H1 #11        25 10  3 28        12.504      -0.069     -0.020
 P1   N1   H1   C2 #6         25 10 28  3       -11.651      -0.060     -0.020
 C2   N1   H1   P1 #1          3 10 28 25        11.795      -0.061     -0.020
 P1   N2   C1   H2 #12        25 10  3 28       -12.504      -0.069     -0.020
 P1   N2   H2   C1 #5         25 10 28  3        11.652      -0.060     -0.020
 C1   N2   H2   P1 #1          3 10 28 25       -11.796      -0.061     -0.020
 C1   N3   C2   H3 #13         3 10  3 28        26.808      -0.473     -0.030
 C1   N3   H3   C2 #6          3 10 28  3       -23.863      -0.374     -0.030
 C2   N3   H3   C1 #5          3 10 28  3        23.863      -0.374     -0.030
 N2   C1   N3   O2 #9         10  3 10  7         2.270       0.013      0.113
 N2   C1   O2   N3 #4         10  3  7 10        -2.362       0.014      0.113
 N3   C1   O2   N2 #3         10  3  7 10         2.336       0.014      0.113
 N1   C2   N3   O3 #10        10  3 10  7        -2.271       0.013      0.113
 N1   C2   O3   N3 #4         10  3  7 10         2.362       0.014      0.113
 N3   C2   O3   N1 #2         10  3  7 10        -2.336       0.014      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.5196


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #2      C2 #6      N3       25  10   3  10     0       9.728     0.171   0.000   6.000   0.000
 P1   N1 #2      C2 #6      O3       25  10   3   7     0    -172.940     0.091   0.000   6.000   0.000
 P1   N2 #3      C1 #5      N3       25  10   3  10     0      -9.728     0.171   0.000   6.000   0.000
 P1   N2 #3      C1 #5      O2       25  10   3   7     0     172.940     0.091   0.000   6.000   0.000
 N1   P1 #1      N2 #3      C1       10  25  10   3     0      32.675     0.000   0.000   0.000   0.000
 N1   P1 #1      N2 #3      H2       10  25  10  28     0    -161.362     0.000   0.000   0.000   0.000
 N1   C2 #6      N3 #4      C1       10   3  10   3     0      24.471     1.030   0.000   6.000   0.000
 N1   C2 #6      N3 #4      H3       10   3  10  28     0     174.818     0.052   0.000   3.495   1.291
 N2   P1 #1      N1 #2      C2       10  25  10   3     0     -32.675     0.000   0.000   0.000   0.000
 N2   P1 #1      N1 #2      H1       10  25  10  28     0     161.362     0.000   0.000   0.000   0.000
 N2   C1 #5      N3 #4      C2       10   3  10   3     0     -24.471     1.030   0.000   6.000   0.000
 N2   C1 #5      N3 #4      H3       10   3  10  28     0    -174.818     0.052   0.000   3.495   1.291
 N3   C1 #5      N2 #3      H2       10   3  10  28     0    -175.516     0.039   0.000   3.495   1.291
 N3   C2 #6      N1 #2      H1       10   3  10  28     0     175.516     0.039   0.000   3.495   1.291
 C1   N2 #3      P1 #1      S1        3  10  25  72     0     148.069     0.000   0.000   0.000   0.000
 C1   N2 #3      P1 #1      O1        3  10  25  32     0     -79.483     0.000   0.000   0.000   0.000
 C1   N3 #4      C2 #6      O3        3  10   3   7     0    -152.890    -0.140   0.776  -0.585  -0.145
 C2   N1 #2      P1 #1      S1        3  10  25  72     0    -148.069     0.000   0.000   0.000   0.000
 C2   N1 #2      P1 #1      O1        3  10  25  32     0      79.483     0.000   0.000   0.000   0.000
 C2   N3 #4      C1 #5      O2        3  10   3   7     0     152.890    -0.140   0.776  -0.585  -0.145
 S1   P1 #1      N1 #2      H1       72  25  10  28     0      45.967     0.000   0.000   0.000   0.000
 S1   P1 #1      N2 #3      H2       72  25  10  28     0     -45.968     0.000   0.000   0.000   0.000
 O1   P1 #1      N1 #2      H1       32  25  10  28     0     -86.480     0.000   0.000   0.000   0.000
 O1   P1 #1      N2 #3      H2       32  25  10  28     0      86.480     0.000   0.000   0.000   0.000
 O2   C1 #5      N2 #3      H2        7   3  10  28     0       7.152     1.068   1.435   4.975  -0.454
 O2   C1 #5      N3 #4      H3        7   3  10  28     0       2.544     0.992   1.435   4.975  -0.454
 O3   C2 #6      N1 #2      H1        7   3  10  28     0      -7.151     1.068   1.435   4.975  -0.454
 O3   C2 #6      N3 #4      H3        7   3  10  28     0      -2.543     0.992   1.435   4.975  -0.454

   TOTAL TORSION STRAIN ENERGY =     6.6053


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -404.400     4.607    12.111    -7.503  -409.008     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #4      P1 #1       2.909    1.701    3.279   -1.578  -57.307  3.816  0.136 
 C1 #5      N1 #2       2.805    2.030    3.277   -1.247  -41.285  3.938  0.070 
 C2 #6      N2 #3       2.805    2.030    3.277   -1.247  -41.285  3.938  0.070 
 S1 #7      N3 #4       4.615   -0.107    0.060   -0.166   32.341  4.379  0.118 
 S1 #7      C1 #5       4.184   -0.105    0.229   -0.334  -37.637  4.407  0.119 
 S1 #7      C2 #6       4.184   -0.105    0.229   -0.334  -37.637  4.407  0.119 
 O1 #8      N3 #4       3.427   -0.032    0.235   -0.267   44.459  3.767  0.072 
 O1 #8      C1 #5       3.313    0.051    0.398   -0.346  -48.539  3.823  0.068 
 O1 #8      C2 #6       3.313    0.051    0.398   -0.346  -48.539  3.823  0.068 
 O2 #9      P1 #1       3.793   -0.127    0.076   -0.203  -51.324  3.623  0.137 
 O2 #9      N1 #2       4.014   -0.059    0.026   -0.084   31.949  3.717  0.070 
 O2 #9      C2 #6       3.479   -0.041    0.183   -0.224  -27.755  3.776  0.066 
 O3 #10     P1 #1       3.793   -0.127    0.076   -0.203  -51.324  3.623  0.137 
 O3 #10     N2 #3       4.014   -0.059    0.026   -0.084   31.949  3.717  0.070 
 O3 #10     C1 #5       3.479   -0.041    0.183   -0.224  -27.755  3.776  0.066 
 H1 #11     S1 #7       3.108   -0.024    0.013   -0.037  -27.060  2.924  0.028 
 H1 #11     O3 #10      2.467   -0.019    0.017   -0.036  -20.867  2.443  0.019 
 H2 #12     S1 #7       3.108   -0.024    0.013   -0.037  -27.060  2.924  0.028 
 H2 #12     O2 #9       2.467   -0.019    0.017   -0.036  -20.866  2.443  0.019 
 H3 #13     O2 #9       2.403   -0.019    0.023   -0.042  -21.412  2.443  0.019 
 H3 #13     O3 #10      2.403   -0.019    0.023   -0.042  -21.412  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FARMAM

 RING  1 HAS   4 SUBRINGS
      PI PAIR ON SP2-N          16
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          16
 SUBRING  2 has  6 PI electrons
      PI PAIR ON SP2-N          14
 SUBRING  3 has  6 PI electrons
      PI PAIR ON SP2-N          14
 SUBRING  4 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         2    C4 #4         2
 C41 #5       63    N5 #6        66    C51 #7       64    N6 #8        66
 C61 #9       63    C7 #10        2    C8 #11        2    C9 #12        2
 C10 #13       2    N11 #14      39    C111 #15     63    N12 #16      39
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=C    C4 #4       C=C 
 C41 #5      C5A    N5 #6       N5B    C51 #7      C5B    N6 #8       N5B 
 C61 #9      C5A    C7 #10      C=C    C8 #11      C=C    C9 #12      C=C 
 C10 #13     C=C    N11 #14     NPYL   C111 #15    C5A    N12 #16     NPYL
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.181    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.105
 C41 #5     0.142    N5 #6     -0.565    C51 #7     0.454    N6 #8     -0.565
 C61 #9     0.142    C7 #10    -0.105    C8 #11    -0.150    C9 #12    -0.150
 C10 #13   -0.181    N11 #14    0.334    C111 #15  -0.303    N12 #16    0.334
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H7 #21     0.150    H8 #22     0.150    H9 #23     0.150    H10 #24    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C41 #5     0.000    N5 #6      0.000    C51 #7     0.000    N6 #8      0.000
 C61 #9     0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    N11 #14    0.000    C111 #15   0.000    N12 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.32885
 
 Bond Stretching          3.59684
 Angle Bending            8.84702
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.37266
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           1.13000
     Total Torsion        1.13000
 Nonbonded
     vdW Repulsion       48.29833
     vdW Attraction     -24.72045
     Net vdW             23.57789
 Electrostatic          -20.45024
 
     RMS gradient =  3.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.344    1.333    0.011     0.084     9.505
 C1 #1      N12 #16        2   39     1      1.391    1.368    0.023     0.233     6.164
 C1 #1      H1 #17         2    5     0      1.081    1.083   -0.002     0.002     5.170
 C2 #2      C3 #3          2    2     1      1.456    1.430    0.026     0.241     5.310
 C2 #2      H2 #18         2    5     0      1.085    1.083    0.002     0.001     5.170
 C3 #3      C4 #4          2    2     0      1.348    1.333    0.015     0.141     9.505
 C3 #3      H3 #19         2    5     0      1.086    1.083    0.003     0.004     5.170
 C4 #4      C41 #5         2   63     1      1.424    1.400    0.024     0.243     6.030
 C4 #4      H4 #20         2    5     0      1.084    1.083    0.001     0.000     5.170
 C41 #5     N5 #6         63   66     0      1.322    1.313    0.009     0.052     8.326
 C41 #5     N12 #16       63   39     0      1.402    1.364    0.038     0.600     6.301
 N5 #6      C51 #7        66   64     0      1.358    1.369   -0.011     0.039     4.456
 C51 #7     N6 #8         64   66     0      1.358    1.369   -0.011     0.039     4.456
 C51 #7     C111 #15      64   63     0      1.356    1.377   -0.021     0.244     7.118
 N6 #8      C61 #9        66   63     0      1.322    1.313    0.009     0.052     8.326
 C61 #9     C7 #10        63    2     1      1.424    1.400    0.024     0.243     6.030
 C61 #9     N11 #14       63   39     0      1.402    1.364    0.038     0.600     6.301
 C7 #10     C8 #11         2    2     0      1.348    1.333    0.015     0.141     9.505
 C7 #10     H7 #21         2    5     0      1.084    1.083    0.001     0.001     5.170
 C8 #11     C9 #12         2    2     1      1.456    1.430    0.026     0.241     5.310
 C8 #11     H8 #22         2    5     0      1.086    1.083    0.003     0.004     5.170
 C9 #12     C10 #13        2    2     0      1.344    1.333    0.011     0.084     9.505
 C9 #12     H9 #23         2    5     0      1.085    1.083    0.002     0.001     5.170
 C10 #13    N11 #14        2   39     1      1.391    1.368    0.023     0.233     6.164
 C10 #13    H10 #24        2    5     0      1.081    1.083   -0.002     0.002     5.170
 N11 #14    C111 #15      39   63     0      1.355    1.364   -0.009     0.036     6.301
 C111 #15   N12 #16       63   39     0      1.355    1.364   -0.009     0.036     6.301

      TOTAL BOND STRAIN ENERGY =     3.5968


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N12    2    2   39    1     119.066    122.360     -3.294      0.238      0.976
 C2   C1 #1      H1     2    2    5    0     122.888    121.004      1.884      0.041      0.535
 N12  C1 #1      H1    39    2    5    1     118.047    115.724      2.323      0.076      0.655
 C1   C2 #2      C3     2    2    2    1     119.087    121.550     -2.463      0.101      0.747
 C1   C2 #2      H2     2    2    5    0     122.038    121.004      1.034      0.012      0.535
 C3   C2 #2      H2     2    2    5    1     118.875    118.442      0.433      0.002      0.463
 C2   C3 #3      C4     2    2    2    1     121.654    121.550      0.104      0.000      0.747
 C2   C3 #3      H3     2    2    5    1     117.833    118.442     -0.609      0.004      0.463
 C4   C3 #3      H3     2    2    5    0     120.513    121.004     -0.491      0.003      0.535
 C3   C4 #4      C41    2    2   63    1     119.781    118.277      1.504      0.047      0.948
 C3   C4 #4      H4     2    2    5    0     121.772    121.004      0.768      0.007      0.535
 C41  C4 #4      H4    63    2    5    1     118.447    120.000     -1.553      0.029      0.550
 C4   C41 #5     N5     2   63   66    1     131.292    132.383     -1.091      0.022      0.828
 C4   C41 #5     N12    2   63   39    1     116.876    117.864     -0.988      0.022      1.027
 N5   C41 #5     N12   66   63   39    0     111.832    110.865      0.967      0.021      1.012
 C41  N5 #6      C51   63   66   64    0     104.316    103.779      0.537      0.008      1.206
 N5   C51 #7     N6    66   64   66    0     136.453    129.624      6.829      0.907      0.932
 N5   C51 #7     C111  66   64   63    0     111.774    111.621      0.153      0.001      1.038
 N6   C51 #7     C111  66   64   63    0     111.774    111.621      0.153      0.001      1.038
 C51  N6 #8      C61   64   66   63    0     104.316    103.779      0.537      0.008      1.206
 N6   C61 #9     C7    66   63    2    1     131.293    132.383     -1.090      0.022      0.828
 N6   C61 #9     N11   66   63   39    0     111.833    110.865      0.968      0.021      1.012
 C7   C61 #9     N11    2   63   39    1     116.875    117.864     -0.989      0.022      1.027
 C61  C7 #10     C8    63    2    2    1     119.782    118.277      1.505      0.047      0.948
 C61  C7 #10     H7    63    2    5    1     118.447    120.000     -1.553      0.029      0.550
 C8   C7 #10     H7     2    2    5    0     121.771    121.004      0.767      0.007      0.535
 C7   C8 #11     C9     2    2    2    1     121.653    121.550      0.103      0.000      0.747
 C7   C8 #11     H8     2    2    5    0     120.513    121.004     -0.491      0.003      0.535
 C9   C8 #11     H8     2    2    5    1     117.833    118.442     -0.609      0.004      0.463
 C8   C9 #12     C10    2    2    2    1     119.087    121.550     -2.463      0.101      0.747
 C8   C9 #12     H9     2    2    5    1     118.875    118.442      0.433      0.002      0.463
 C10  C9 #12     H9     2    2    5    0     122.038    121.004      1.034      0.012      0.535
 C9   C10 #13    N11    2    2   39    1     119.066    122.360     -3.294      0.238      0.976
 C9   C10 #13    H10    2    2    5    0     122.888    121.004      1.884      0.041      0.535
 N11  C10 #13    H10   39    2    5    1     118.047    115.724      2.323      0.076      0.655
 C61  N11 #14    C10   63   39    2    1     123.537    130.275     -6.738      0.894      0.858
 C61  N11 #14    C111  63   39   63    0     105.043    109.599     -4.556      0.541      1.152
 C10  N11 #14    C111   2   39   63    1     131.420    130.275      1.145      0.024      0.858
 C51  C111 #15   N11   64   63   39    0     107.036    107.255     -0.219      0.001      0.813
 C51  C111 #15   N12   64   63   39    0     107.036    107.255     -0.219      0.001      0.813
 N11  C111 #15   N12   39   63   39    0     145.929    131.461     14.468      3.754      0.910
 C1   N12 #16    C41    2   39   63    1     123.537    130.275     -6.738      0.894      0.858
 C1   N12 #16    C111   2   39   63    1     131.421    130.275      1.146      0.024      0.858
 C41  N12 #16    C111  63   39   63    0     105.043    109.599     -4.556      0.541      1.152

     TOTAL ANGLE STRAIN ENERGY =     8.8470


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N12    2    2   39    2     119.066     -3.294      0.011     -0.028      0.300
 N12  C1 #1      C2    39    2    2    2     119.066     -3.294      0.023     -0.058      0.300
 C2   C1 #1      H1     2    2    5    0     122.888      1.884      0.011      0.011      0.207
 H1   C1 #1      C2     5    2    2    0     122.888      1.884     -0.002     -0.002      0.157
 N12  C1 #1      H1    39    2    5    2     118.047      2.323      0.023      0.041      0.300
 H1   C1 #1      N12    5    2   39    2     118.047      2.323     -0.002     -0.001      0.100
 C1   C2 #2      C3     2    2    2    1     119.087     -2.463      0.011     -0.015      0.219
 C3   C2 #2      C1     2    2    2    1     119.087     -2.463      0.026     -0.040      0.250
 C1   C2 #2      H2     2    2    5    0     122.038      1.034      0.011      0.006      0.207
 H2   C2 #2      C1     5    2    2    0     122.038      1.034      0.002      0.001      0.157
 C3   C2 #2      H2     2    2    5    1     118.875      0.433      0.026      0.007      0.267
 H2   C2 #2      C3     5    2    2    1     118.875      0.433      0.002      0.000      0.159
 C2   C3 #3      C4     2    2    2    1     121.654      0.104      0.026      0.002      0.250
 C4   C3 #3      C2     2    2    2    1     121.654      0.104      0.015      0.001      0.219
 C2   C3 #3      H3     2    2    5    1     117.833     -0.609      0.026     -0.011      0.267
 H3   C3 #3      C2     5    2    2    1     117.833     -0.609      0.003     -0.001      0.159
 C4   C3 #3      H3     2    2    5    0     120.513     -0.491      0.015     -0.004      0.207
 H3   C3 #3      C4     5    2    2    0     120.513     -0.491      0.003     -0.001      0.157
 C3   C4 #4      C41    2    2   63    2     119.781      1.504      0.015      0.017      0.300
 C41  C4 #4      C3    63    2    2    2     119.781      1.504      0.024      0.027      0.300
 C3   C4 #4      H4     2    2    5    0     121.772      0.768      0.015      0.006      0.207
 H4   C4 #4      C3     5    2    2    0     121.772      0.768      0.001      0.000      0.157
 C41  C4 #4      H4    63    2    5    2     118.447     -1.553      0.024     -0.028      0.300
 H4   C4 #4      C41    5    2   63    2     118.447     -1.553      0.001      0.000      0.100
 C4   C41 #5     N5     2   63   66    1     131.292     -1.091      0.024     -0.020      0.300
 N5   C41 #5     C4    66   63    2    1     131.292     -1.091      0.009     -0.008      0.300
 C4   C41 #5     N12    2   63   39    1     116.876     -0.988      0.024     -0.018      0.300
 N12  C41 #5     C4    39   63    2    1     116.876     -0.988      0.038     -0.028      0.300
 N5   C41 #5     N12   66   63   39    0     111.832      0.967      0.009      0.012      0.525
 N12  C41 #5     N5    39   63   66    0     111.832      0.967      0.038      0.040      0.436
 C41  N5 #6      C51   63   66   64    0     104.316      0.537      0.009      0.003      0.213
 C51  N5 #6      C41   64   66   63    0     104.316      0.537     -0.011      0.003     -0.173
 N5   C51 #7     N6    66   64   66    0     136.453      6.829     -0.011     -0.056      0.300
 N6   C51 #7     N5    66   64   66    0     136.453      6.829     -0.011     -0.056      0.300
 N5   C51 #7     C111  66   64   63    0     111.774      0.153     -0.011      0.000      0.078
 C111 C51 #7     N5    63   64   66    0     111.774      0.153     -0.021     -0.001      0.171
 N6   C51 #7     C111  66   64   63    0     111.774      0.153     -0.011      0.000      0.078
 C111 C51 #7     N6    63   64   66    0     111.774      0.153     -0.021     -0.001      0.171
 C51  N6 #8      C61   64   66   63    0     104.316      0.537     -0.011      0.003     -0.173
 C61  N6 #8      C51   63   66   64    0     104.316      0.537      0.009      0.003      0.213
 N6   C61 #9     C7    66   63    2    1     131.293     -1.090      0.009     -0.008      0.300
 C7   C61 #9     N6     2   63   66    1     131.293     -1.090      0.024     -0.020      0.300
 N6   C61 #9     N11   66   63   39    0     111.833      0.968      0.009      0.012      0.525
 N11  C61 #9     N6    39   63   66    0     111.833      0.968      0.038      0.040      0.436
 C7   C61 #9     N11    2   63   39    1     116.875     -0.989      0.024     -0.018      0.300
 N11  C61 #9     C7    39   63    2    1     116.875     -0.989      0.038     -0.028      0.300
 C61  C7 #10     C8    63    2    2    2     119.782      1.505      0.024      0.027      0.300
 C8   C7 #10     C61    2    2   63    2     119.782      1.505      0.015      0.017      0.300
 C61  C7 #10     H7    63    2    5    2     118.447     -1.553      0.024     -0.028      0.300
 H7   C7 #10     C61    5    2   63    2     118.447     -1.553      0.001      0.000      0.100
 C8   C7 #10     H7     2    2    5    0     121.771      0.767      0.015      0.006      0.207
 H7   C7 #10     C8     5    2    2    0     121.771      0.767      0.001      0.000      0.157
 C7   C8 #11     C9     2    2    2    1     121.653      0.103      0.015      0.001      0.219
 C9   C8 #11     C7     2    2    2    1     121.653      0.103      0.026      0.002      0.250
 C7   C8 #11     H8     2    2    5    0     120.513     -0.491      0.015     -0.004      0.207
 H8   C8 #11     C7     5    2    2    0     120.513     -0.491      0.003     -0.001      0.157
 C9   C8 #11     H8     2    2    5    1     117.833     -0.609      0.026     -0.011      0.267
 H8   C8 #11     C9     5    2    2    1     117.833     -0.609      0.003     -0.001      0.159
 C8   C9 #12     C10    2    2    2    1     119.087     -2.463      0.026     -0.040      0.250
 C10  C9 #12     C8     2    2    2    1     119.087     -2.463      0.011     -0.015      0.219
 C8   C9 #12     H9     2    2    5    1     118.875      0.433      0.026      0.007      0.267
 H9   C9 #12     C8     5    2    2    1     118.875      0.433      0.002      0.000      0.159
 C10  C9 #12     H9     2    2    5    0     122.038      1.034      0.011      0.006      0.207
 H9   C9 #12     C10    5    2    2    0     122.038      1.034      0.002      0.001      0.157
 C9   C10 #13    N11    2    2   39    2     119.066     -3.294      0.011     -0.028      0.300
 N11  C10 #13    C9    39    2    2    2     119.066     -3.294      0.023     -0.058      0.300
 C9   C10 #13    H10    2    2    5    0     122.888      1.884      0.011      0.011      0.207
 H10  C10 #13    C9     5    2    2    0     122.888      1.884     -0.002     -0.002      0.157
 N11  C10 #13    H10   39    2    5    2     118.047      2.323      0.023      0.041      0.300
 H10  C10 #13    N11    5    2   39    2     118.047      2.323     -0.002     -0.001      0.100
 C61  N11 #14    C10   63   39    2    1     123.537     -6.738      0.038     -0.192      0.300
 C10  N11 #14    C61    2   39   63    1     123.537     -6.738      0.023     -0.119      0.300
 C61  N11 #14    C111  63   39   63    0     105.043     -4.556      0.038     -0.203      0.469
 C111 N11 #14    C61   63   39   63    0     105.043     -4.556     -0.009      0.047      0.469
 C10  N11 #14    C111   2   39   63    1     131.420      1.145      0.023      0.020      0.300
 C111 N11 #14    C10   63   39    2    1     131.420      1.145     -0.009     -0.008      0.300
 C51  C111 #15   N11   64   63   39    0     107.036     -0.219     -0.021      0.005      0.409
 N11  C111 #15   C51   39   63   64    0     107.036     -0.219     -0.009      0.002      0.422
 C51  C111 #15   N12   64   63   39    0     107.036     -0.219     -0.021      0.005      0.409
 N12  C111 #15   C51   39   63   64    0     107.036     -0.219     -0.009      0.002      0.422
 N11  C111 #15   N12   39   63   39    0     145.929     14.468     -0.009     -0.096      0.300
 N12  C111 #15   N11   39   63   39    0     145.929     14.468     -0.009     -0.096      0.300
 C1   N12 #16    C41    2   39   63    1     123.537     -6.738      0.023     -0.119      0.300
 C41  N12 #16    C1    63   39    2    1     123.537     -6.738      0.038     -0.192      0.300
 C1   N12 #16    C111   2   39   63    1     131.421      1.146      0.023      0.020      0.300
 C111 N12 #16    C1    63   39    2    1     131.421      1.146     -0.009     -0.008      0.300
 C41  N12 #16    C111  63   39   63    0     105.043     -4.556      0.038     -0.203      0.469
 C111 N12 #16    C41   63   39   63    0     105.043     -4.556     -0.009      0.047      0.469

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3727


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N12  H1 #17         2  2 39  5         0.000       0.000      0.020
 C2   C1   H1   N12 #16        2  2  5 39         0.000       0.000      0.020
 N12  C1   H1   C2 #2         39  2  5  2         0.000       0.000      0.020
 C1   C2   C3   H2 #18         2  2  2  5         0.000       0.000      0.013
 C1   C2   H2   C3 #3          2  2  5  2         0.000       0.000      0.013
 C3   C2   H2   C1 #1          2  2  5  2         0.000       0.000      0.013
 C2   C3   C4   H3 #19         2  2  2  5         0.000       0.000      0.013
 C2   C3   H3   C4 #4          2  2  5  2         0.000       0.000      0.013
 C4   C3   H3   C2 #2          2  2  5  2         0.000       0.000      0.013
 C3   C4   C41  H4 #20         2  2 63  5         0.000       0.000      0.013
 C3   C4   H4   C41 #5         2  2  5 63         0.000       0.000      0.013
 C41  C4   H4   C3 #3         63  2  5  2         0.000       0.000      0.013
 C4   C41  N5   N12 #16        2 63 66 39         0.000       0.000      0.050
 C4   C41  N12  N5 #6          2 63 39 66         0.000       0.000      0.050
 N5   C41  N12  C4 #4         66 63 39  2         0.000       0.000      0.050
 N5   C51  N6   C111 #15      66 64 66 63         0.000       0.000      0.040
 N5   C51  C111 N6 #8         66 64 63 66         0.000       0.000      0.040
 N6   C51  C111 N5 #6         66 64 63 66         0.000       0.000      0.040
 N6   C61  C7   N11 #14       66 63  2 39         0.000       0.000      0.050
 N6   C61  N11  C7 #10        66 63 39  2         0.000       0.000      0.050
 C7   C61  N11  N6 #8          2 63 39 66         0.000       0.000      0.050
 C61  C7   C8   H7 #21        63  2  2  5         0.000       0.000      0.013
 C61  C7   H7   C8 #11        63  2  5  2         0.000       0.000      0.013
 C8   C7   H7   C61 #9         2  2  5 63         0.000       0.000      0.013
 C7   C8   C9   H8 #22         2  2  2  5         0.000       0.000      0.013
 C7   C8   H8   C9 #12         2  2  5  2         0.000       0.000      0.013
 C9   C8   H8   C7 #10         2  2  5  2         0.000       0.000      0.013
 C8   C9   C10  H9 #23         2  2  2  5         0.000       0.000      0.013
 C8   C9   H9   C10 #13        2  2  5  2         0.000       0.000      0.013
 C10  C9   H9   C8 #11         2  2  5  2         0.000       0.000      0.013
 C9   C10  N11  H10 #24        2  2 39  5         0.000       0.000      0.020
 C9   C10  H10  N11 #14        2  2  5 39         0.000       0.000      0.020
 N11  C10  H10  C9 #12        39  2  5  2         0.000       0.000      0.020
 C61  N11  C10  C111 #15      63 39  2 63         0.000       0.000      0.020
 C61  N11  C111 C10 #13       63 39 63  2         0.000       0.000      0.020
 C10  N11  C111 C61 #9         2 39 63 63         0.000       0.000      0.020
 C51  C111 N11  N12 #16       64 63 39 39         0.000       0.000      0.050
 C51  C111 N12  N11 #14       64 63 39 39         0.000       0.000      0.050
 N11  C111 N12  C51 #7        39 63 39 64         0.000       0.000      0.050
 C1   N12  C41  C111 #15       2 39 63 63         0.000       0.000      0.020
 C1   N12  C111 C41 #5         2 39 63 63         0.000       0.000      0.020
 C41  N12  C111 C1 #1         63 39 63  2         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        2   2   2   2     1      -0.001     0.971   0.094   1.621   0.877
 C1   C2 #2      C3 #3      H3        2   2   2   5     1     180.000     0.000   0.317   1.421  -0.870
 C1   N12 #16    C41 #5     C4        2  39  63   2     0       0.000     0.000   0.000   4.000   0.000
 C1   N12 #16    C41 #5     N5        2  39  63  66     0    -180.000     0.000   0.000   4.000   0.000
 C1   N12 #16    C111 #15   C51       2  39  63  64     0     180.000     0.000   0.000   4.000   0.000
 C1   N12 #16    C111 #15   N11       2  39  63  39     0       0.000     0.000   0.000   4.000   0.000
 C2   C1 #1      N12 #16    C41       2   2  39  63     1       0.000     0.000   0.000   6.000   0.000
 C2   C1 #1      N12 #16    C111      2   2  39  63     1     180.000     0.000   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C41       2   2   2  63     0       0.001     0.000   0.000  12.000   0.000
 C2   C3 #3      C4 #4      H4        2   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      N12       2   2   2  39     0       0.000     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      H1        2   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C3   C4 #4      C41 #5     N5        2   2  63  66     1     180.000     0.000   0.000   1.800   0.000
 C3   C4 #4      C41 #5     N12       2   2  63  39     1       0.000     0.000   0.000   1.800   0.000
 C4   C3 #3      C2 #2      H2        2   2   2   5     1     180.000     0.000   0.317   1.421  -0.870
 C4   C41 #5     N5 #6      C51       2  63  66  64     0     180.000     0.000   0.000   7.000   0.000
 C4   C41 #5     N12 #16    C111      2  63  39  63     0    -180.000     0.000   0.000   4.000   0.000
 C41  C4 #4      C3 #3      H3       63   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C41  N5 #6      C51 #7     N6       63  66  64  66     0    -180.000     0.000   0.000   7.000   0.000
 C41  N5 #6      C51 #7     C111     63  66  64  63     0       0.000     0.000   0.000   7.000   0.000
 C41  N12 #16    C1 #1      H1       63  39   2   5     1     180.000     0.000   0.000   6.000   0.000
 C41  N12 #16    C111 #15   C51      63  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 C41  N12 #16    C111 #15   N11      63  39  63  39     0    -180.000     0.000   0.000   4.000   0.000
 N5   C41 #5     C4 #4      H4       66  63   2   5     1       0.000     0.000   0.000   1.800   0.000
 N5   C41 #5     N12 #16    C111     66  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 N5   C51 #7     N6 #8      C61      66  64  66  63     0    -180.000     0.000   0.000   7.000   0.000
 N5   C51 #7     C111 #15   N11      66  64  63  39     0     180.000     0.000   0.000   7.000   0.000
 N5   C51 #7     C111 #15   N12      66  64  63  39     0       0.000     0.000   0.000   7.000   0.000
 C51  N5 #6      C41 #5     N12      64  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 C51  N6 #8      C61 #9     C7       64  66  63   2     0    -180.000     0.000   0.000   7.000   0.000
 C51  N6 #8      C61 #9     N11      64  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 C51  C111 #15   N11 #14    C61      64  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 C51  C111 #15   N11 #14    C10      64  63  39   2     0     180.000     0.000   0.000   4.000   0.000
 N6   C51 #7     C111 #15   N11      66  64  63  39     0       0.000     0.000   0.000   7.000   0.000
 N6   C51 #7     C111 #15   N12      66  64  63  39     0     180.000     0.000   0.000   7.000   0.000
 N6   C61 #9     C7 #10     C8       66  63   2   2     1     179.999     0.000   0.000   1.800   0.000
 N6   C61 #9     C7 #10     H7       66  63   2   5     1       0.000     0.000   0.000   1.800   0.000
 N6   C61 #9     N11 #14    C10      66  63  39   2     0    -179.999     0.000   0.000   4.000   0.000
 N6   C61 #9     N11 #14    C111     66  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 C61  N6 #8      C51 #7     C111     63  66  64  63     0       0.000     0.000   0.000   7.000   0.000
 C61  C7 #10     C8 #11     C9       63   2   2   2     0       0.000     0.000   0.000  12.000   0.000
 C61  C7 #10     C8 #11     H8       63   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C61  N11 #14    C10 #13    C9       63  39   2   2     1      -0.001     0.000   0.000   6.000   0.000
 C61  N11 #14    C10 #13    H10      63  39   2   5     1    -180.000     0.000   0.000   6.000   0.000
 C61  N11 #14    C111 #15   N12      63  39  63  39     0     180.000     0.000   0.000   4.000   0.000
 C7   C61 #9     N11 #14    C10       2  63  39   2     0       0.000     0.000   0.000   4.000   0.000
 C7   C61 #9     N11 #14    C111      2  63  39  63     0     180.000     0.000   0.000   4.000   0.000
 C7   C8 #11     C9 #12     C10       2   2   2   2     1      -0.001     0.971   0.094   1.621   0.877
 C7   C8 #11     C9 #12     H9        2   2   2   5     1     180.000     0.000   0.317   1.421  -0.870
 C8   C7 #10     C61 #9     N11       2   2  63  39     1       0.000     0.000   0.000   1.800   0.000
 C8   C9 #12     C10 #13    N11       2   2   2  39     0       0.001     0.000   0.000  12.000   0.000
 C8   C9 #12     C10 #13    H10       2   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C9   C8 #11     C7 #10     H7        2   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C9   C10 #13    N11 #14    C111      2   2  39  63     1    -180.000     0.000   0.000   6.000   0.000
 C10  C9 #12     C8 #11     H8        2   2   2   5     1     180.000     0.000   0.317   1.421  -0.870
 C10  N11 #14    C111 #15   N12       2  39  63  39     0      -0.001     0.000   0.000   4.000   0.000
 N11  C61 #9     C7 #10     H7       39  63   2   5     1    -180.000     0.000   0.000   1.800   0.000
 N11  C10 #13    C9 #12     H9       39   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C111 N11 #14    C10 #13    H10      63  39   2   5     1       0.001     0.000   0.000   6.000   0.000
 C111 N12 #16    C1 #1      H1       63  39   2   5     1       0.000     0.000   0.000   6.000   0.000
 N12  C1 #1      C2 #2      H2       39   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 N12  C41 #5     C4 #4      H4       39  63   2   5     1    -180.000     0.000   0.000   1.800   0.000
 H1   C1 #1      C2 #2      H2        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H2   C2 #2      C3 #3      H3        5   2   2   5     1       0.000    -0.406  -0.406   1.767   0.000
 H3   C3 #3      C4 #4      H4        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H7   C7 #10     C8 #11     H8        5   2   2   5     0      -0.001     0.000   0.000  12.000   0.000
 H8   C8 #11     C9 #12     H9        5   2   2   5     1       0.000    -0.406  -0.406   1.767   0.000
 H9   C9 #12     C10 #13    H10       5   2   2   5     0      -0.001     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.1300


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     3.128    23.578    48.298   -24.720   -20.450     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.817    3.671    5.434   -1.763    1.651  4.193  0.068 
 C41 #5     C2 #2       2.819    3.640    5.394   -1.754   -1.843  4.193  0.068 
 N5 #6      C1 #1       3.576   -0.021    0.221   -0.243    7.028  3.955  0.063 
 N5 #6      C2 #2       4.123   -0.059    0.037   -0.096    6.748  3.955  0.063 
 N5 #6      C3 #3       3.671   -0.044    0.161   -0.205    5.675  3.955  0.063 
 C51 #7     C1 #1       3.552    0.117    0.516   -0.399   -5.686  4.193  0.068 
 C51 #7     C2 #2       4.483   -0.059    0.029   -0.087   -4.993  4.193  0.068 
 C51 #7     C3 #3       4.454   -0.060    0.031   -0.091   -5.025  4.193  0.068 
 C51 #7     C4 #4       3.527    0.141    0.559   -0.417   -3.322  4.193  0.068 
 N6 #8      C41 #5      3.470    0.023    0.318   -0.295   -5.660  3.955  0.063 
 C61 #9     C1 #1       4.617   -0.053    0.019   -0.072   -1.822  4.193  0.068 
 C61 #9     C41 #5      4.080   -0.066    0.096   -0.162    1.610  4.193  0.068 
 C61 #9     N5 #6       3.470    0.023    0.318   -0.295   -5.660  3.955  0.063 
 C7 #10     C51 #7      3.527    0.141    0.559   -0.417   -3.322  4.193  0.068 
 C8 #11     C51 #7      4.454   -0.060    0.031   -0.091   -5.025  4.193  0.068 
 C8 #11     N6 #8       3.671   -0.044    0.161   -0.205    5.675  3.955  0.063 
 C9 #12     C51 #7      4.483   -0.059    0.029   -0.087   -4.993  4.193  0.068 
 C9 #12     N6 #8       4.123   -0.059    0.037   -0.096    6.748  3.955  0.063 
 C9 #12     C61 #9      2.819    3.640    5.394   -1.754   -1.843  4.193  0.068 
 C10 #13    C1 #1       3.740   -0.005    0.281   -0.285    2.870  4.193  0.068 
 C10 #13    C41 #5      4.617   -0.053    0.019   -0.072   -1.822  4.193  0.068 
 C10 #13    C51 #7      3.552    0.117    0.516   -0.399   -5.686  4.193  0.068 
 C10 #13    N6 #8       3.576   -0.021    0.221   -0.243    7.028  3.955  0.063 
 C10 #13    C7 #10      2.817    3.671    5.434   -1.763    1.651  4.193  0.068 
 N11 #14    C1 #1       3.410    0.185    0.637   -0.453   -4.354  4.095  0.069 
 N11 #14    C2 #2       4.711   -0.044    0.011   -0.055   -3.496  4.095  0.069 
 N11 #14    C41 #5      3.541    0.058    0.413   -0.355    3.280  4.095  0.069 
 N11 #14    N5 #6       3.410   -0.005    0.286   -0.291  -13.598  3.823  0.069 
 N11 #14    C8 #11      2.728    4.038    5.924   -1.886   -4.494  4.095  0.069 
 C111 #15   C2 #2       3.668    0.031    0.355   -0.324    3.047  4.193  0.068 
 C111 #15   C3 #3       4.058   -0.065    0.103   -0.168    3.676  4.193  0.068 
 C111 #15   C4 #4       3.521    0.148    0.570   -0.422    2.220  4.193  0.068 
 C111 #15   C7 #10      3.521    0.148    0.570   -0.422    2.220  4.193  0.068 
 C111 #15   C8 #11      4.058   -0.065    0.103   -0.168    3.676  4.193  0.068 
 C111 #15   C9 #12      3.668    0.031    0.355   -0.324    3.047  4.193  0.068 
 N12 #16    C3 #3       2.728    4.038    5.924   -1.886   -4.494  4.095  0.069 
 N12 #16    N6 #8       3.410   -0.005    0.286   -0.291  -13.598  3.823  0.069 
 N12 #16    C61 #9      3.541    0.058    0.413   -0.355    3.280  4.095  0.069 
 N12 #16    C9 #12      4.711   -0.044    0.011   -0.055   -3.496  4.095  0.069 
 N12 #16    C10 #13     3.410    0.185    0.637   -0.453   -4.354  4.095  0.069 
 H1 #17     C3 #3       3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H1 #17     C4 #4       3.896   -0.024    0.017   -0.041   -1.325  3.793  0.025 
 H1 #17     C41 #5      3.414   -0.006    0.091   -0.098    1.526  3.793  0.025 
 H1 #17     C51 #7      4.062   -0.021    0.010   -0.031    5.505  3.793  0.025 
 H1 #17     C10 #13     3.198    0.048    0.197   -0.149   -2.776  3.793  0.025 
 H1 #17     N11 #14     3.286   -0.010    0.100   -0.109    4.990  3.633  0.028 
 H1 #17     C111 #15    2.797    0.475    0.828   -0.353   -3.979  3.793  0.025 
 H2 #18     C4 #4       3.408   -0.006    0.093   -0.099   -1.134  3.793  0.025 
 H2 #18     C41 #5      3.903   -0.024    0.017   -0.041    1.783  3.793  0.025 
 H2 #18     N12 #16     3.362   -0.019    0.075   -0.094    3.660  3.633  0.028 
 H2 #18     H1 #17      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 H3 #19     C1 #1       3.377   -0.001    0.104   -0.105   -1.973  3.793  0.025 
 H3 #19     C41 #5      3.393   -0.003    0.098   -0.102    1.535  3.793  0.025 
 H3 #19     N12 #16     3.814   -0.026    0.015   -0.041    4.308  3.633  0.028 
 H3 #19     H2 #18      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 H4 #20     C1 #1       3.901   -0.024    0.017   -0.041   -2.282  3.793  0.025 
 H4 #20     C2 #2       3.445   -0.010    0.082   -0.092   -1.604  3.793  0.025 
 H4 #20     N5 #6       2.814    0.083    0.299   -0.216   -7.375  3.368  0.034 
 H4 #20     C51 #7      4.065   -0.021    0.010   -0.031    5.501  3.793  0.025 
 H4 #20     N12 #16     3.389   -0.021    0.068   -0.089    3.631  3.633  0.028 
 H4 #20     H3 #19      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H7 #21     C51 #7      4.065   -0.021    0.010   -0.031    5.501  3.793  0.025 
 H7 #21     N6 #8       2.814    0.083    0.299   -0.216   -7.375  3.368  0.034 
 H7 #21     C9 #12      3.445   -0.010    0.082   -0.092   -1.604  3.793  0.025 
 H7 #21     C10 #13     3.901   -0.024    0.017   -0.041   -2.282  3.793  0.025 
 H7 #21     N11 #14     3.389   -0.021    0.068   -0.089    3.631  3.633  0.028 
 H8 #22     C61 #9      3.393   -0.003    0.098   -0.102    1.535  3.793  0.025 
 H8 #22     C10 #13     3.377   -0.001    0.104   -0.105   -1.973  3.793  0.025 
 H8 #22     N11 #14     3.814   -0.026    0.015   -0.041    4.308  3.633  0.028 
 H8 #22     H7 #21      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H9 #23     C61 #9      3.903   -0.024    0.017   -0.041    1.783  3.793  0.025 
 H9 #23     C7 #10      3.408   -0.006    0.093   -0.099   -1.134  3.793  0.025 
 H9 #23     N11 #14     3.362   -0.019    0.075   -0.094    3.660  3.633  0.028 
 H9 #23     H8 #22      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 H10 #24    C1 #1       3.198    0.048    0.197   -0.149   -2.776  3.793  0.025 
 H10 #24    C51 #7      4.062   -0.021    0.010   -0.031    5.505  3.793  0.025 
 H10 #24    C61 #9      3.414   -0.006    0.091   -0.098    1.526  3.793  0.025 
 H10 #24    C7 #10      3.896   -0.024    0.017   -0.041   -1.325  3.793  0.025 
 H10 #24    C8 #11      3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H10 #24    C111 #15    2.797    0.475    0.828   -0.353   -3.979  3.793  0.025 
 H10 #24    N12 #16     3.286   -0.010    0.100   -0.109    4.990  3.633  0.028 
 H10 #24    H1 #17      2.422    0.090    0.252   -0.162    3.022  2.970  0.022 
 H10 #24    H9 #23      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FARSOG

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  0 PI electrons
       PI PAIR ON O OR S          22
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        65    C1 #3        64    C2 #4        64
 N2 #5        65    C3 #6         2    C4 #7         2    C5 #8         2
 C6 #9         2    C7 #10        4    C8 #11        4    N3 #12       42
 N4 #13       42    C1B #14      64    C2B #15      64    C7B #16       4
 C8B #17       4    N1B #18      65    N2B #19      65    N3B #20      42
 N4B #21      42    S1B #22      44
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5A    C1 #3       C5B    C2 #4       C5B 
 N2 #5       N5A    C3 #6       C=C    C4 #7       C=C    C5 #8       C=C 
 C6 #9       C=C    C7 #10      CSP    C8 #11      CSP    N3 #12      NSP 
 N4 #13      NSP    C1B #14     C5B    C2B #15     C5B    C7B #16     CSP 
 C8B #17     CSP    N1B #18     N5A    N2B #19     N5A    N3B #20     NSP 
 N4B #21     NSP    S1B #22     STHI
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.441    N1 #2     -0.510    C1 #3      0.243    C2 #4      0.243
 N2 #5     -0.510    C3 #6      0.092    C4 #7      0.092    C5 #8      0.130
 C6 #9      0.130    C7 #10     0.492    C8 #11     0.492    N3 #12    -0.557
 N4 #13    -0.557    C1B #14    0.243    C2B #15    0.243    C7B #16    0.492
 C8B #17    0.492    N1B #18   -0.510    N2B #19   -0.510    N3B #20   -0.557
 N4B #21   -0.557    S1B #22    0.441
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 N2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    N3 #12     0.000
 N4 #13     0.000    C1B #14    0.000    C2B #15    0.000    C7B #16    0.000
 C8B #17    0.000    N1B #18    0.000    N2B #19    0.000    N3B #20    0.000
 N4B #21    0.000    S1B #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -39.74204
 
 Bond Stretching          6.34446
 Angle Bending            8.92408
 Out-of-Plane Bending     0.06637
 Stretch-Bend            -2.77809
 Bond Torsion
     Rotatable Bonds      0.11494
     Ring Bonds           4.79050
     Total Torsion        4.90544
 Nonbonded
     vdW Repulsion       63.86476
     vdW Attraction     -36.22347
     Net vdW             27.64129
 Electrostatic          -84.84559
 
     RMS gradient =  1.08E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #2         44   65     0      1.666    1.684   -0.018     0.083     3.374
 S1 #1      N2 #5         44   65     0      1.666    1.684   -0.018     0.083     3.374
 N1 #2      C1 #3         65   64     0      1.336    1.335    0.001     0.000     8.258
 C1 #3      C2 #4         64   64     0      1.465    1.418    0.047     0.617     4.313
 C1 #3      C3 #6         64    2     1      1.459    1.411    0.048     0.876     5.754
 C2 #4      N2 #5         64   65     0      1.336    1.335    0.001     0.000     8.258
 C2 #4      C4 #7         64    2     1      1.459    1.411    0.048     0.876     5.754
 C3 #6      C5 #8          2    2     0      1.361    1.333    0.028     0.512     9.505
 C3 #6      C1B #14        2   64     1      1.459    1.411    0.048     0.876     5.754
 C4 #7      C6 #9          2    2     0      1.361    1.333    0.028     0.512     9.505
 C4 #7      C2B #15        2   64     1      1.459    1.411    0.048     0.876     5.754
 C5 #8      C7 #10         2    4     1      1.428    1.415    0.013     0.063     5.657
 C5 #8      C7B #16        2    4     1      1.428    1.415    0.013     0.063     5.657
 C6 #9      C8 #11         2    4     1      1.428    1.415    0.013     0.063     5.657
 C6 #9      C8B #17        2    4     1      1.428    1.415    0.013     0.063     5.657
 C7 #10     N3 #12         4   42     0      1.160    1.160    0.000     0.000    16.582
 C8 #11     N4 #13         4   42     0      1.160    1.160    0.000     0.000    16.582
 C1B #14    C2B #15       64   64     0      1.465    1.418    0.047     0.617     4.313
 C1B #14    N1B #18       64   65     0      1.336    1.335    0.001     0.000     8.258
 C2B #15    N2B #19       64   65     0      1.336    1.335    0.001     0.000     8.258
 C7B #16    N3B #20        4   42     0      1.160    1.160    0.000     0.000    16.582
 C8B #17    N4B #21        4   42     0      1.160    1.160    0.000     0.000    16.582
 N1B #18    S1B #22       65   44     0      1.666    1.684   -0.018     0.083     3.374
 N2B #19    S1B #22       65   44     0      1.666    1.684   -0.018     0.083     3.374

      TOTAL BOND STRAIN ENERGY =     6.3445


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.652    101.147     -1.495      0.076      1.530
 S1   N1 #2      C1    44   65   64    0     106.290    103.829      2.461      0.187      1.430
 N1   C1 #3      C2    65   64   64    0     113.871    113.570      0.301      0.002      0.916
 N1   C1 #3      C3    65   64    2    1     124.282    125.781     -1.499      0.045      0.907
 C2   C1 #3      C3    64   64    2    1     121.811    125.433     -3.622      0.241      0.816
 C1   C2 #4      N2    64   64   65    0     113.871    113.570      0.301      0.002      0.916
 C1   C2 #4      C4    64   64    2    1     121.811    125.433     -3.622      0.241      0.816
 N2   C2 #4      C4    65   64    2    1     124.281    125.781     -1.500      0.045      0.907
 S1   N2 #5      C2    44   65   64    0     106.290    103.829      2.461      0.187      1.430
 C1   C3 #6      C5    64    2    2    1     123.867    123.528      0.339      0.002      0.866
 C1   C3 #6      C1B   64    2   64    2     112.265    120.342     -8.077      1.342      0.888
 C5   C3 #6      C1B    2    2   64    1     123.867    123.528      0.339      0.002      0.866
 C2   C4 #7      C6    64    2    2    1     123.867    123.528      0.339      0.002      0.866
 C2   C4 #7      C2B   64    2   64    2     112.265    120.342     -8.077      1.342      0.888
 C6   C4 #7      C2B    2    2   64    1     123.867    123.528      0.339      0.002      0.866
 C3   C5 #8      C7     2    2    4    1     122.751    121.053      1.698      0.056      0.902
 C3   C5 #8      C7B    2    2    4    1     122.751    121.053      1.698      0.056      0.902
 C7   C5 #8      C7B    4    2    4    2     114.393    124.158     -9.765      1.858      0.832
 C4   C6 #9      C8     2    2    4    1     122.751    121.053      1.698      0.056      0.902
 C4   C6 #9      C8B    2    2    4    1     122.751    121.053      1.698      0.056      0.902
 C8   C6 #9      C8B    4    2    4    2     114.393    124.158     -9.765      1.858      0.832
 C5   C7 #10     N3     2    4   42    1     177.581    180.000     -2.419      0.061      0.474
 C6   C8 #11     N4     2    4   42    1     177.582    180.000     -2.418      0.061      0.474
 C3   C1B #14    C2B    2   64   64    1     121.811    125.433     -3.622      0.241      0.816
 C3   C1B #14    N1B    2   64   65    1     124.282    125.781     -1.499      0.045      0.907
 C2B  C1B #14    N1B   64   64   65    0     113.871    113.570      0.301      0.002      0.916
 C4   C2B #15    C1B    2   64   64    1     121.811    125.433     -3.622      0.241      0.816
 C4   C2B #15    N2B    2   64   65    1     124.282    125.781     -1.499      0.045      0.907
 C1B  C2B #15    N2B   64   64   65    0     113.871    113.570      0.301      0.002      0.916
 C5   C7B #16    N3B    2    4   42    1     177.581    180.000     -2.419      0.061      0.474
 C6   C8B #17    N4B    2    4   42    1     177.581    180.000     -2.419      0.061      0.474
 C1B  N1B #18    S1B   64   65   44    0     106.290    103.829      2.461      0.187      1.430
 C2B  N2B #19    S1B   64   65   44    0     106.290    103.829      2.461      0.187      1.430
 N1B  S1B #22    N2B   65   44   65    0      99.652    101.147     -1.495      0.076      1.530

     TOTAL ANGLE STRAIN ENERGY =     8.9241


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.652     -1.495     -0.018      0.020      0.300
 N2   S1 #1      N1    65   44   65    0      99.652     -1.495     -0.018      0.020      0.300
 S1   N1 #2      C1    44   65   64    0     106.290      2.461     -0.018     -0.091      0.816
 C1   N1 #2      S1    64   65   44    0     106.290      2.461      0.001      0.002      0.543
 N1   C1 #3      C2    65   64   64    0     113.871      0.301      0.001      0.000      0.403
 C2   C1 #3      N1    64   64   65    0     113.871      0.301      0.047      0.003      0.079
 N1   C1 #3      C3    65   64    2    1     124.282     -1.499      0.001     -0.001      0.300
 C3   C1 #3      N1     2   64   65    1     124.282     -1.499      0.048     -0.055      0.300
 C2   C1 #3      C3    64   64    2    1     121.811     -3.622      0.047     -0.127      0.300
 C3   C1 #3      C2     2   64   64    1     121.811     -3.622      0.048     -0.132      0.300
 C1   C2 #4      N2    64   64   65    0     113.871      0.301      0.047      0.003      0.079
 N2   C2 #4      C1    65   64   64    0     113.871      0.301      0.001      0.000      0.403
 C1   C2 #4      C4    64   64    2    1     121.811     -3.622      0.047     -0.127      0.300
 C4   C2 #4      C1     2   64   64    1     121.811     -3.622      0.048     -0.132      0.300
 N2   C2 #4      C4    65   64    2    1     124.281     -1.500      0.001     -0.001      0.300
 C4   C2 #4      N2     2   64   65    1     124.281     -1.500      0.048     -0.055      0.300
 S1   N2 #5      C2    44   65   64    0     106.290      2.461     -0.018     -0.091      0.816
 C2   N2 #5      S1    64   65   44    0     106.290      2.461      0.001      0.002      0.543
 C1   C3 #6      C5    64    2    2    2     123.867      0.339      0.048      0.012      0.300
 C5   C3 #6      C1     2    2   64    2     123.867      0.339      0.028      0.007      0.300
 C1   C3 #6      C1B   64    2   64    3     112.265     -8.077      0.048     -0.294      0.300
 C1B  C3 #6      C1    64    2   64    3     112.265     -8.077      0.048     -0.294      0.300
 C5   C3 #6      C1B    2    2   64    2     123.867      0.339      0.028      0.007      0.300
 C1B  C3 #6      C5    64    2    2    2     123.867      0.339      0.048      0.012      0.300
 C2   C4 #7      C6    64    2    2    2     123.867      0.339      0.048      0.012      0.300
 C6   C4 #7      C2     2    2   64    2     123.867      0.339      0.028      0.007      0.300
 C2   C4 #7      C2B   64    2   64    3     112.265     -8.077      0.048     -0.294      0.300
 C2B  C4 #7      C2    64    2   64    3     112.265     -8.077      0.048     -0.294      0.300
 C6   C4 #7      C2B    2    2   64    2     123.867      0.339      0.028      0.007      0.300
 C2B  C4 #7      C6    64    2    2    2     123.867      0.339      0.048      0.012      0.300
 C3   C5 #8      C7     2    2    4    2     122.751      1.698      0.028      0.036      0.300
 C7   C5 #8      C3     4    2    2    2     122.751      1.698      0.013      0.016      0.300
 C3   C5 #8      C7B    2    2    4    2     122.751      1.698      0.028      0.036      0.300
 C7B  C5 #8      C3     4    2    2    2     122.751      1.698      0.013      0.016      0.300
 C7   C5 #8      C7B    4    2    4    3     114.393     -9.765      0.013     -0.092      0.300
 C7B  C5 #8      C7     4    2    4    3     114.393     -9.765      0.013     -0.093      0.300
 C4   C6 #9      C8     2    2    4    2     122.751      1.698      0.028      0.036      0.300
 C8   C6 #9      C4     4    2    2    2     122.751      1.698      0.013      0.016      0.300
 C4   C6 #9      C8B    2    2    4    2     122.751      1.698      0.028      0.036      0.300
 C8B  C6 #9      C4     4    2    2    2     122.751      1.698      0.013      0.016      0.300
 C8   C6 #9      C8B    4    2    4    3     114.393     -9.765      0.013     -0.092      0.300
 C8B  C6 #9      C8     4    2    4    3     114.393     -9.765      0.013     -0.092      0.300
 C3   C1B #14    C2B    2   64   64    1     121.811     -3.622      0.048     -0.132      0.300
 C2B  C1B #14    C3    64   64    2    1     121.811     -3.622      0.047     -0.127      0.300
 C3   C1B #14    N1B    2   64   65    1     124.282     -1.499      0.048     -0.055      0.300
 N1B  C1B #14    C3    65   64    2    1     124.282     -1.499      0.001     -0.001      0.300
 C2B  C1B #14    N1B   64   64   65    0     113.871      0.301      0.047      0.003      0.079
 N1B  C1B #14    C2B   65   64   64    0     113.871      0.301      0.001      0.000      0.403
 C4   C2B #15    C1B    2   64   64    1     121.811     -3.622      0.048     -0.132      0.300
 C1B  C2B #15    C4    64   64    2    1     121.811     -3.622      0.047     -0.127      0.300
 C4   C2B #15    N2B    2   64   65    1     124.282     -1.499      0.048     -0.055      0.300
 N2B  C2B #15    C4    65   64    2    1     124.282     -1.499      0.001     -0.001      0.300
 C1B  C2B #15    N2B   64   64   65    0     113.871      0.301      0.047      0.003      0.079
 N2B  C2B #15    C1B   65   64   64    0     113.871      0.301      0.001      0.000      0.403
 C1B  N1B #18    S1B   64   65   44    0     106.290      2.461      0.001      0.002      0.543
 S1B  N1B #18    C1B   44   65   64    0     106.290      2.461     -0.018     -0.091      0.816
 C2B  N2B #19    S1B   64   65   44    0     106.290      2.461      0.001      0.002      0.543
 S1B  N2B #19    C2B   44   65   64    0     106.290      2.461     -0.018     -0.091      0.816
 N1B  S1B #22    N2B   65   44   65    0      99.652     -1.495     -0.018      0.020      0.300
 N2B  S1B #22    N1B   65   44   65    0      99.652     -1.495     -0.018      0.020      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.7781


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C3 #6         65 64 64  2        -1.803       0.003      0.040
 N1   C1   C3   C2 #4         65 64  2 64         1.995       0.003      0.040
 C2   C1   C3   N1 #2         64 64  2 65        -1.940       0.003      0.040
 C1   C2   N2   C4 #7         64 64 65  2        -1.803       0.003      0.040
 C1   C2   C4   N2 #5         64 64  2 65         1.940       0.003      0.040
 N2   C2   C4   C1 #3         65 64  2 64        -1.995       0.003      0.040
 C1   C3   C5   C1B #14       64  2  2 64        -0.399       0.000      0.020
 C1   C3   C1B  C5 #8         64  2 64  2         0.358       0.000      0.020
 C5   C3   C1B  C1 #3          2  2 64 64        -0.399       0.000      0.020
 C2   C4   C6   C2B #15       64  2  2 64         0.399       0.000      0.020
 C2   C4   C2B  C6 #9         64  2 64  2        -0.358       0.000      0.020
 C6   C4   C2B  C2 #4          2  2 64 64         0.399       0.000      0.020
 C3   C5   C7   C7B #16        2  2  4  4        -3.310       0.005      0.020
 C3   C5   C7B  C7 #10         2  2  4  4         3.310       0.005      0.020
 C7   C5   C7B  C3 #6          4  2  4  2        -3.056       0.004      0.020
 C4   C6   C8   C8B #17        2  2  4  4         3.310       0.005      0.020
 C4   C6   C8B  C8 #11         2  2  4  4        -3.310       0.005      0.020
 C8   C6   C8B  C4 #7          4  2  4  2         3.057       0.004      0.020
 C3   C1B  C2B  N1B #18        2 64 64 65        -1.940       0.003      0.040
 C3   C1B  N1B  C2B #15        2 64 65 64         1.996       0.003      0.040
 C2B  C1B  N1B  C3 #6         64 64 65  2        -1.803       0.003      0.040
 C4   C2B  C1B  N2B #19        2 64 64 65         1.940       0.003      0.040
 C4   C2B  N2B  C1B #14        2 64 65 64        -1.996       0.003      0.040
 C1B  C2B  N2B  C4 #7         64 64 65  2         1.803       0.003      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0664


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      C1 #3      C2       44  65  64  64     0       1.050     0.002   0.000   7.000   0.000
 S1   N1 #2      C1 #3      C3       44  65  64   2     0     178.868     0.003   0.000   7.000   0.000
 S1   N2 #5      C2 #4      C1       44  65  64  64     0      -1.050     0.002   0.000   7.000   0.000
 S1   N2 #5      C2 #4      C4       44  65  64   2     0    -178.868     0.003   0.000   7.000   0.000
 N1   S1 #1      N2 #5      C2       65  44  65  64     0       1.489     0.005   0.000   7.000   0.000
 N1   C1 #3      C2 #4      N2       65  64  64  65     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #3      C2 #4      C4       65  64  64   2     0     177.878     0.010   0.000   7.000   0.000
 N1   C1 #3      C3 #6      C5       65  64   2   2     1      25.229     0.327   0.000   1.800   0.000
 N1   C1 #3      C3 #6      C1B      65  64   2  64     1    -155.203     0.317   0.000   1.800   0.000
 C1   N1 #2      S1 #1      N2       64  65  44  65     0      -1.489     0.005   0.000   7.000   0.000
 C1   C2 #4      C4 #7      C6       64  64   2   2     1     157.120     0.272   0.000   1.800   0.000
 C1   C2 #4      C4 #7      C2B      64  64   2  64     1     -22.449     0.262   0.000   1.800   0.000
 C1   C3 #6      C5 #8      C7       64   2   2   4     0       1.728     0.011   0.000  12.000   0.000
 C1   C3 #6      C5 #8      C7B      64   2   2   4     0     177.792     0.018   0.000  12.000   0.000
 C1   C3 #6      C1B #14    C2B      64   2  64  64     1     -22.449     0.262   0.000   1.800   0.000
 C1   C3 #6      C1B #14    N1B      64   2  64  65     1     155.203     0.317   0.000   1.800   0.000
 C2   C1 #3      C3 #6      C5       64  64   2   2     1    -157.119     0.272   0.000   1.800   0.000
 C2   C1 #3      C3 #6      C1B      64  64   2  64     1      22.449     0.262   0.000   1.800   0.000
 C2   C4 #7      C6 #9      C8       64   2   2   4     0      -1.728     0.011   0.000  12.000   0.000
 C2   C4 #7      C6 #9      C8B      64   2   2   4     0    -177.791     0.018   0.000  12.000   0.000
 C2   C4 #7      C2B #15    C1B      64   2  64  64     1      22.449     0.262   0.000   1.800   0.000
 C2   C4 #7      C2B #15    N2B      64   2  64  65     1    -155.202     0.317   0.000   1.800   0.000
 N2   C2 #4      C1 #3      C3       65  64  64   2     0    -177.879     0.010   0.000   7.000   0.000
 N2   C2 #4      C4 #7      C6       65  64   2   2     1     -25.228     0.327   0.000   1.800   0.000
 N2   C2 #4      C4 #7      C2B      65  64   2  64     1     155.203     0.317   0.000   1.800   0.000
 C3   C1 #3      C2 #4      C4        2  64  64   2     0       0.000     0.000   0.000   7.000   0.000
 C3   C1B #14    C2B #15    C4        2  64  64   2     0       0.000     0.000   0.000   7.000   0.000
 C3   C1B #14    C2B #15    N2B       2  64  64  65     0     177.878     0.010   0.000   7.000   0.000
 C3   C1B #14    N1B #18    S1B       2  64  65  44     0    -178.868     0.003   0.000   7.000   0.000
 C4   C2B #15    C1B #14    N1B       2  64  64  65     0    -177.878     0.010   0.000   7.000   0.000
 C4   C2B #15    N2B #19    S1B       2  64  65  44     0     178.868     0.003   0.000   7.000   0.000
 C5   C3 #6      C1B #14    C2B       2   2  64  64     1     157.119     0.272   0.000   1.800   0.000
 C5   C3 #6      C1B #14    N1B       2   2  64  65     1     -25.229     0.327   0.000   1.800   0.000
 C6   C4 #7      C2B #15    C1B       2   2  64  64     1    -157.120     0.272   0.000   1.800   0.000
 C6   C4 #7      C2B #15    N2B       2   2  64  65     1      25.229     0.327   0.000   1.800   0.000
 C7   C5 #8      C3 #6      C1B       4   2   2  64     0    -177.791     0.018   0.000  12.000   0.000
 C8   C6 #9      C4 #7      C2B       4   2   2  64     0     177.791     0.018   0.000  12.000   0.000
 C1B  C3 #6      C5 #8      C7B      64   2   2   4     0      -1.727     0.011   0.000  12.000   0.000
 C1B  C2B #15    N2B #19    S1B      64  64  65  44     0       1.050     0.002   0.000   7.000   0.000
 C1B  N1B #18    S1B #22    N2B      64  65  44  65     0       1.488     0.005   0.000   7.000   0.000
 C2B  C4 #7      C6 #9      C8B      64   2   2   4     0       1.728     0.011   0.000  12.000   0.000
 C2B  C1B #14    N1B #18    S1B      64  64  65  44     0      -1.050     0.002   0.000   7.000   0.000
 C2B  N2B #19    S1B #22    N1B      64  65  44  65     0      -1.489     0.005   0.000   7.000   0.000
 N1B  C1B #14    C2B #15    N2B      65  64  64  65     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.9054


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -57.089    27.641    63.865   -36.223   -84.846     0.115

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      S1 #1       3.841   -0.023    0.523   -0.546    2.599  4.286  0.134 
 C3 #6      N2 #5       3.709   -0.035    0.208   -0.243   -3.106  4.055  0.068 
 C4 #7      S1 #1       3.841   -0.023    0.523   -0.546    2.599  4.286  0.134 
 C4 #7      N1 #2       3.709   -0.035    0.208   -0.243   -3.106  4.055  0.068 
 C4 #7      C3 #6       3.003    1.859    3.031   -1.173    0.690  4.193  0.068 
 C5 #8      S1 #1       4.604   -0.114    0.053   -0.167    4.095  4.286  0.134 
 C5 #8      N1 #2       3.010    1.209    2.143   -0.934   -5.391  4.055  0.068 
 C5 #8      C2 #4       3.789   -0.022    0.240   -0.262    2.048  4.193  0.068 
 C5 #8      C4 #7       4.311   -0.066    0.047   -0.113    0.911  4.193  0.068 
 C6 #9      S1 #1       4.604   -0.114    0.053   -0.167    4.095  4.286  0.134 
 C6 #9      C1 #3       3.789   -0.022    0.240   -0.262    2.048  4.193  0.068 
 C6 #9      N2 #5       3.010    1.209    2.143   -0.934   -5.391  4.055  0.068 
 C6 #9      C3 #6       4.311   -0.066    0.047   -0.113    0.911  4.193  0.068 
 C7 #10     S1 #1       4.438   -0.126    0.081   -0.206   16.073  4.268  0.133 
 C7 #10     N1 #2       2.849    2.185    3.474   -1.290  -28.723  4.032  0.068 
 C7 #10     C1 #3       2.947    2.181    3.465   -1.284    9.930  4.174  0.068 
 C7 #10     C2 #4       4.352   -0.064    0.039   -0.103    9.013  4.174  0.068 
 C8 #11     S1 #1       4.438   -0.126    0.081   -0.206   16.073  4.268  0.133 
 C8 #11     C1 #3       4.352   -0.064    0.039   -0.103    9.013  4.174  0.068 
 C8 #11     C2 #4       2.947    2.181    3.464   -1.284    9.930  4.174  0.068 
 C8 #11     N2 #5       2.849    2.185    3.474   -1.290  -28.723  4.032  0.068 
 N3 #12     S1 #1       4.673   -0.093    0.029   -0.122  -17.288  4.162  0.130 
 N3 #12     N1 #2       3.255    0.173    0.633   -0.460   28.521  3.890  0.072 
 N3 #12     C1 #3       3.728   -0.040    0.195   -0.235  -11.889  4.055  0.068 
 N3 #12     C3 #6       3.528    0.043    0.379   -0.336   -3.568  4.055  0.068 
 N4 #13     S1 #1       4.673   -0.093    0.029   -0.122  -17.288  4.162  0.130 
 N4 #13     C2 #4       3.728   -0.040    0.195   -0.235  -11.889  4.055  0.068 
 N4 #13     N2 #5       3.255    0.173    0.633   -0.460   28.522  3.890  0.072 
 N4 #13     C4 #7       3.528    0.043    0.379   -0.336   -3.568  4.055  0.068 
 C1B #14    S1 #1       4.743   -0.102    0.036   -0.138    7.426  4.286  0.134 
 C1B #14    N1 #2       3.659   -0.021    0.245   -0.265   -8.306  4.055  0.068 
 C1B #14    C2 #4       2.832    3.482    5.187   -1.705    5.095  4.193  0.068 
 C1B #14    N2 #5       4.138   -0.067    0.052   -0.119   -9.810  4.055  0.068 
 C1B #14    C6 #9       3.789   -0.022    0.240   -0.262    2.048  4.193  0.068 
 C1B #14    C7 #10      3.808   -0.033    0.214   -0.247    7.714  4.174  0.068 
 C2B #15    S1 #1       4.743   -0.102    0.036   -0.138    7.426  4.286  0.134 
 C2B #15    N1 #2       4.138   -0.067    0.052   -0.119   -9.810  4.055  0.068 
 C2B #15    C1 #3       2.832    3.482    5.187   -1.705    5.095  4.193  0.068 
 C2B #15    N2 #5       3.659   -0.021    0.245   -0.265   -8.306  4.055  0.068 
 C2B #15    C5 #8       3.789   -0.022    0.240   -0.262    2.048  4.193  0.068 
 C2B #15    C8 #11      3.808   -0.033    0.214   -0.247    7.714  4.174  0.068 
 C7B #16    N1 #2       4.428   -0.054    0.020   -0.074  -18.592  4.032  0.068 
 C7B #16    C1 #3       3.808   -0.033    0.214   -0.247    7.714  4.174  0.068 
 C7B #16    N3 #12      3.417    0.116    0.517   -0.401  -19.691  4.032  0.068 
 C7B #16    C1B #14     2.947    2.181    3.465   -1.284    9.930  4.174  0.068 
 C7B #16    C2B #15     4.352   -0.064    0.039   -0.103    9.013  4.174  0.068 
 C8B #17    C2 #4       3.808   -0.033    0.214   -0.247    7.714  4.174  0.068 
 C8B #17    N2 #5       4.428   -0.054    0.020   -0.074  -18.592  4.032  0.068 
 C8B #17    N4 #13      3.417    0.116    0.517   -0.401  -19.691  4.032  0.068 
 C8B #17    C1B #14     4.352   -0.064    0.039   -0.103    9.013  4.174  0.068 
 C8B #17    C2B #15     2.947    2.181    3.465   -1.284    9.930  4.174  0.068 
 N1B #18    C1 #3       3.659   -0.021    0.245   -0.265   -8.306  4.055  0.068 
 N1B #18    C2 #4       4.138   -0.067    0.052   -0.119   -9.810  4.055  0.068 
 N1B #18    C4 #7       3.709   -0.035    0.208   -0.243   -3.106  4.055  0.068 
 N1B #18    C5 #8       3.010    1.209    2.143   -0.934   -5.391  4.055  0.068 
 N1B #18    C7 #10      4.428   -0.054    0.020   -0.074  -18.592  4.032  0.068 
 N1B #18    C7B #16     2.849    2.185    3.474   -1.290  -28.723  4.032  0.068 
 N2B #19    C1 #3       4.138   -0.067    0.052   -0.119   -9.810  4.055  0.068 
 N2B #19    C2 #4       3.659   -0.021    0.245   -0.265   -8.306  4.055  0.068 
 N2B #19    C3 #6       3.709   -0.035    0.208   -0.243   -3.106  4.055  0.068 
 N2B #19    C6 #9       3.010    1.209    2.143   -0.934   -5.391  4.055  0.068 
 N2B #19    C8 #11      4.428   -0.054    0.020   -0.074  -18.592  4.032  0.068 
 N2B #19    C8B #17     2.849    2.185    3.474   -1.290  -28.723  4.032  0.068 
 N3B #20    C3 #6       3.528    0.043    0.379   -0.336   -3.568  4.055  0.068 
 N3B #20    C7 #10      3.417    0.116    0.517   -0.401  -19.691  4.032  0.068 
 N3B #20    N3 #12      4.305   -0.055    0.019   -0.074   23.663  3.890  0.072 
 N3B #20    C1B #14     3.728   -0.040    0.195   -0.235  -11.889  4.055  0.068 
 N3B #20    N1B #18     3.255    0.173    0.633   -0.460   28.521  3.890  0.072 
 N4B #21    C4 #7       3.528    0.043    0.379   -0.336   -3.568  4.055  0.068 
 N4B #21    C8 #11      3.417    0.116    0.517   -0.401  -19.691  4.032  0.068 
 N4B #21    N4 #13      4.305   -0.055    0.019   -0.074   23.663  3.890  0.072 
 N4B #21    C2B #15     3.728   -0.040    0.195   -0.235  -11.889  4.055  0.068 
 N4B #21    N2B #19     3.255    0.173    0.633   -0.460   28.521  3.890  0.072 
 S1B #22    C1 #3       4.743   -0.102    0.036   -0.138    7.426  4.286  0.134 
 S1B #22    C2 #4       4.743   -0.102    0.036   -0.138    7.426  4.286  0.134 
 S1B #22    C3 #6       3.841   -0.023    0.523   -0.546    2.599  4.286  0.134 
 S1B #22    C4 #7       3.841   -0.023    0.523   -0.546    2.599  4.286  0.134 
 S1B #22    C5 #8       4.604   -0.114    0.053   -0.167    4.095  4.286  0.134 
 S1B #22    C6 #9       4.604   -0.114    0.053   -0.167    4.095  4.286  0.134 
 S1B #22    C7B #16     4.438   -0.126    0.081   -0.206   16.073  4.268  0.133 
 S1B #22    C8B #17     4.438   -0.126    0.081   -0.206   16.073  4.268  0.133 
 S1B #22    N3B #20     4.673   -0.093    0.029   -0.122  -17.288  4.162  0.130 
 S1B #22    N4B #21     4.673   -0.093    0.029   -0.122  -17.288  4.162  0.130 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FARWEA
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    N1 #3         9    N2 #4        40
 C1 #5        41    C2 #6         3    C3 #7         1    H1 #8        28
 H2 #9        28    H3 #10        5    H4 #11        5    H5 #12        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   N1 #3       N=C    N2 #4       NC=N
 C1 #5       CS2M   C2 #6       C=N    C3 #7       CR     H1 #8       HNCN
 H2 #9       HNCN   H3 #10      HC     H4 #11      HC     H5 #12      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    N1 #3     -0.808    N2 #4     -0.850
 C1 #5      0.858    C2 #6      0.439    C3 #7      0.061    H1 #8      0.400
 H2 #9      0.400    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -61.01925
 
 Bond Stretching          0.42746
 Angle Bending            8.06972
 Out-of-Plane Bending    -1.03312
 Stretch-Bend            -0.21763
 Bond Torsion
     Rotatable Bonds      8.75273
     Ring Bonds           0.00000
     Total Torsion        8.75273
 Nonbonded
     vdW Repulsion       20.81658
     vdW Attraction      -9.79178
     Net vdW             11.02479
 Electrostatic          -88.04322
 
     RMS gradient =  1.61E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         72   41     0      1.693    1.678    0.015     0.072     4.519
 S2 #2      C1 #5         72   41     0      1.698    1.678    0.020     0.120     4.519
 N1 #3      C1 #5          9   41     0      1.396    1.388    0.008     0.024     5.650
 N1 #3      C2 #6          9    3     0      1.288    1.290   -0.002     0.004    10.077
 N2 #4      C2 #6         40    3     0      1.369    1.370   -0.001     0.000     6.110
 N2 #4      H1 #8         40   28     0      1.010    1.018   -0.008     0.030     6.576
 N2 #4      H2 #9         40   28     0      1.027    1.018    0.009     0.041     6.576
 C2 #6      C3 #7          3    1     0      1.514    1.492    0.022     0.136     4.190
 C3 #7      H3 #10         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #7      H4 #11         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #7      H5 #12         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.4275


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C2    41    9    3    0     127.874    112.551     15.323      5.374      1.169
 C2   N2 #4      H1     3   40   28    0     114.683    114.808     -0.125      0.000      0.700
 C2   N2 #4      H2     3   40   28    0     109.393    114.808     -5.415      0.467      0.700
 H1   N2 #4      H2    28   40   28    0     110.643    109.160      1.483      0.027      0.560
 S1   C1 #5      S2    72   41   72    0     124.628    130.128     -5.500      0.628      0.912
 S1   C1 #5      N1    72   41    9    0     112.995    117.795     -4.800      0.569      1.089
 S2   C1 #5      N1    72   41    9    0     122.312    117.795      4.517      0.472      1.089
 N1   C2 #6      N2     9    3   40    0     127.838    128.078     -0.240      0.001      0.844
 N1   C2 #6      C3     9    3    1    0     116.317    119.788     -3.471      0.265      0.978
 N2   C2 #6      C3    40    3    1    0     115.842    118.457     -2.615      0.149      0.979
 C2   C3 #7      H3     3    1    5    0     110.746    108.385      2.361      0.078      0.650
 C2   C3 #7      H4     3    1    5    0     109.002    108.385      0.617      0.005      0.650
 C2   C3 #7      H5     3    1    5    0     109.942    108.385      1.557      0.034      0.650
 H3   C3 #7      H4     5    1    5    0     109.073    108.836      0.237      0.001      0.516
 H3   C3 #7      H5     5    1    5    0     108.983    108.836      0.147      0.000      0.516
 H4   C3 #7      H5     5    1    5    0     109.068    108.836      0.232      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.0697


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C2    41    9    3    0     127.874     15.323      0.008      0.090      0.300
 C2   N1 #3      C1     3    9   41    0     127.874     15.323     -0.002     -0.026      0.300
 C2   N2 #4      H1     3   40   28    0     114.683     -0.125     -0.001      0.000      0.228
 H1   N2 #4      C2    28   40    3    0     114.683     -0.125     -0.008      0.000      0.104
 C2   N2 #4      H2     3   40   28    0     109.393     -5.415     -0.001      0.003      0.228
 H2   N2 #4      C2    28   40    3    0     109.393     -5.415      0.009     -0.013      0.104
 H1   N2 #4      H2    28   40   28    0     110.643      1.483     -0.008     -0.003      0.094
 H2   N2 #4      H1    28   40   28    0     110.643      1.483      0.009      0.003      0.094
 S1   C1 #5      S2    72   41   72    0     124.628     -5.500      0.015     -0.104      0.500
 S2   C1 #5      S1    72   41   72    0     124.628     -5.500      0.020     -0.135      0.500
 S1   C1 #5      N1    72   41    9    0     112.995     -4.800      0.015     -0.091      0.500
 N1   C1 #5      S1     9   41   72    0     112.995     -4.800      0.008     -0.028      0.300
 S2   C1 #5      N1    72   41    9    0     122.312      4.517      0.020      0.111      0.500
 N1   C1 #5      S2     9   41   72    0     122.312      4.517      0.008      0.026      0.300
 N1   C2 #6      N2     9    3   40    0     127.838     -0.240     -0.002      0.001      0.680
 N2   C2 #6      N1    40    3    9    0     127.838     -0.240     -0.001      0.000      0.260
 N1   C2 #6      C3     9    3    1    0     116.317     -3.471     -0.002      0.006      0.300
 C3   C2 #6      N1     1    3    9    0     116.317     -3.471      0.022     -0.057      0.300
 N2   C2 #6      C3    40    3    1    0     115.842     -2.615     -0.001      0.002      0.300
 C3   C2 #6      N2     1    3   40    0     115.842     -2.615      0.022     -0.043      0.300
 C2   C3 #7      H3     3    1    5    0     110.746      2.361      0.022      0.020      0.157
 H3   C3 #7      C2     5    1    3    0     110.746      2.361      0.001      0.000      0.115
 C2   C3 #7      H4     3    1    5    0     109.002      0.617      0.022      0.005      0.157
 H4   C3 #7      C2     5    1    3    0     109.002      0.617      0.001      0.000      0.115
 C2   C3 #7      H5     3    1    5    0     109.942      1.557      0.022      0.013      0.157
 H5   C3 #7      C2     5    1    3    0     109.942      1.557      0.001      0.000      0.115
 H3   C3 #7      H4     5    1    5    0     109.073      0.237      0.001      0.000      0.115
 H4   C3 #7      H3     5    1    5    0     109.073      0.237      0.001      0.000      0.115
 H3   C3 #7      H5     5    1    5    0     108.983      0.147      0.001      0.000      0.115
 H5   C3 #7      H3     5    1    5    0     108.983      0.147      0.001      0.000      0.115
 H4   C3 #7      H5     5    1    5    0     109.068      0.232      0.001      0.000      0.115
 H5   C3 #7      H4     5    1    5    0     109.068      0.232      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2176


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N2   H1   H2 #9          3 40 28 28        50.621      -0.393     -0.007
 C2   N2   H2   H1 #8          3 40 28 28       -48.124      -0.355     -0.007
 H1   N2   H2   C2 #6         28 40 28  3        48.636      -0.363     -0.007
 S1   C1   S2   N1 #3         72 41 72  9        -2.651       0.028      0.180
 S1   C1   N1   S2 #2         72 41  9 72         2.369       0.022      0.180
 S2   C1   N1   S1 #1         72 41  9 72        -2.581       0.026      0.180
 N1   C2   N2   C3 #7          9  3 40  1        -0.569       0.001      0.130
 N1   C2   C3   N2 #4          9  3  1 40         0.501       0.001      0.130
 N2   C2   C3   N1 #3         40  3  1  9        -0.499       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0331


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      N1 #3      C2       72  41   9   3     0     157.719     0.690   0.000   4.800   0.000
 S2   C1 #5      N1 #3      C2       72  41   9   3     0     -25.085     0.863   0.000   4.800   0.000
 N1   C2 #6      N2 #4      H1        9   3  40  28     0     138.803     1.757   1.496   4.369  -0.417
 N1   C2 #6      N2 #4      H2        9   3  40  28     0      13.834     1.359   1.496   4.369  -0.417
 N1   C2 #6      C3 #7      H3        9   3   1   5     0      17.698     0.277   0.000   0.400   0.300
 N1   C2 #6      C3 #7      H4        9   3   1   5     0    -102.303     0.622   0.000   0.400   0.300
 N1   C2 #6      C3 #7      H5        9   3   1   5     0     138.193     0.415   0.000   0.400   0.300
 N2   C2 #6      N1 #3      C1       40   3   9  41     0      -3.006     0.044   0.000  16.000   0.000
 N2   C2 #6      C3 #7      H3       40   3   1   5     0    -162.859     0.091   0.000   0.400   0.300
 N2   C2 #6      C3 #7      H4       40   3   1   5     0      77.141     0.437   0.000   0.400   0.300
 N2   C2 #6      C3 #7      H5       40   3   1   5     0     -42.364     0.241   0.000   0.400   0.300
 C1   N1 #3      C2 #6      C3       41   9   3   1     0     176.360     0.064   0.000  16.000   0.000
 C3   C2 #6      N2 #4      H1        1   3  40  28     0     -40.565     1.649   0.000   3.900   0.000
 C3   C2 #6      N2 #4      H2        1   3  40  28     0    -165.534     0.243   0.000   3.900   0.000

   TOTAL TORSION STRAIN ENERGY =     8.7527


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -68.266    11.025    20.817    -9.792   -88.043     8.753

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      S1 #1       4.573   -0.110    0.067   -0.177   45.792  4.379  0.118 
 N2 #4      S2 #2       3.022    4.837    7.412   -2.575   68.917  4.379  0.118 
 C1 #5      N2 #4       2.985    0.942    1.781   -0.839  -59.847  3.938  0.070 
 C2 #6      S1 #1       3.808    0.102    0.718   -0.615  -21.253  4.407  0.119 
 C2 #6      S2 #2       3.166    3.150    5.169   -2.019  -25.501  4.407  0.119 
 C3 #7      S1 #1       4.883   -0.087    0.029   -0.117   -3.079  4.393  0.117 
 C3 #7      S2 #2       4.641   -0.106    0.057   -0.163   -3.238  4.393  0.117 
 C3 #7      C1 #5       3.737   -0.057    0.141   -0.198    3.442  3.961  0.068 
 H1 #8      C3 #7       2.608    0.213    0.503   -0.290    2.286  3.276  0.033 
 H2 #9      S2 #2       2.149    0.556    0.960   -0.404  -45.310  2.924  0.028 
 H2 #9      N1 #3       2.512   -0.017    0.023   -0.040  -31.420  2.561  0.018 
 H2 #9      C1 #5       2.592    0.261    0.574   -0.313   43.131  3.299  0.033 
 H2 #9      C3 #7       3.312   -0.033    0.029   -0.062    1.808  3.276  0.033 
 H3 #10     N1 #3       2.498    0.857    1.397   -0.540    0.000  3.489  0.031 
 H3 #10     N2 #4       3.348   -0.024    0.065   -0.089    0.000  3.563  0.030 
 H3 #10     C1 #5       3.884   -0.024    0.012   -0.035    0.000  3.633  0.027 
 H4 #11     N1 #3       2.978    0.043    0.217   -0.175    0.000  3.489  0.031 
 H4 #11     N2 #4       2.847    0.181    0.436   -0.255    0.000  3.563  0.030 
 H4 #11     H1 #8       2.665   -0.019    0.038   -0.057    0.000  2.792  0.021 
 H5 #12     N1 #3       3.194   -0.017    0.094   -0.111    0.000  3.489  0.031 
 H5 #12     N2 #4       2.621    0.592    1.025   -0.433    0.000  3.563  0.030 
 H5 #12     H1 #8       2.676   -0.020    0.036   -0.056    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FASGUB
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    N1 #2         9    N2 #3         8    N3 #4        40
 N4 #5         8    N5 #6        40    N6 #7         8    H1 #8        23
 H2 #9        23    H3 #10       28    H4 #11       23    H5 #12       23
 H6 #13       28    H7 #14       23    H8 #15       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CGD    N1 #2       N=C    N2 #3       NR     N3 #4       NC=N
 N4 #5       NR     N5 #6       NC=N   N6 #7       NR     H1 #8       HNR 
 H2 #9       HNR    H3 #10      HNCN   H4 #11      HNR    H5 #12      HNR 
 H6 #13      HNCN   H7 #14      HNR    H8 #15      HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.550    N1 #2     -0.503    N2 #3     -0.667    N3 #4     -0.461
 N4 #5     -0.709    N5 #6     -0.461    N6 #7     -0.709    H1 #8      0.360
 H2 #9      0.360    H3 #10     0.400    H4 #11     0.360    H5 #12     0.360
 H6 #13     0.400    H7 #14     0.360    H8 #15     0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 N4 #5      0.000    N5 #6      0.000    N6 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     81.36854
 
 Bond Stretching          1.20130
 Angle Bending            7.04055
 Out-of-Plane Bending    -0.89928
 Stretch-Bend             0.23865
 Bond Torsion
     Rotatable Bonds      9.99357
     Ring Bonds           0.00000
     Total Torsion        9.99357
 Nonbonded
     vdW Repulsion       18.61727
     vdW Attraction      -8.39105
     Net vdW             10.22622
 Electrostatic           53.56754
 
     RMS gradient =  2.52E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2          3    9     0      1.311    1.290    0.021     0.313    10.077
 C1 #1      N3 #4          3   40     0      1.387    1.370    0.017     0.124     6.110
 C1 #1      N5 #6          3   40     0      1.383    1.370    0.013     0.077     6.110
 N1 #2      N2 #3          9    8     0      1.364    1.342    0.022     0.155     4.581
 N2 #3      H1 #8          8   23     0      1.025    1.019    0.006     0.015     6.490
 N2 #3      H2 #9          8   23     0      1.025    1.019    0.006     0.018     6.490
 N3 #4      N4 #5         40    8     0      1.420    1.390    0.030     0.221     3.710
 N3 #4      H3 #10        40   28     0      1.024    1.018    0.006     0.019     6.576
 N4 #5      H4 #11         8   23     0      1.022    1.019    0.003     0.006     6.490
 N4 #5      H5 #12         8   23     0      1.025    1.019    0.006     0.017     6.490
 N5 #6      N6 #7         40    8     0      1.418    1.390    0.028     0.192     3.710
 N5 #6      H6 #13        40   28     0      1.022    1.018    0.004     0.007     6.576
 N6 #7      H7 #14         8   23     0      1.027    1.019    0.008     0.028     6.490
 N6 #7      H8 #15         8   23     0      1.024    1.019    0.005     0.012     6.490

      TOTAL BOND STRAIN ENERGY =     1.2013


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N3     9    3   40    0     123.148    128.078     -4.930      0.465      0.844
 N1   C1 #1      N5     9    3   40    0     123.347    128.078     -4.731      0.428      0.844
 N3   C1 #1      N5    40    3   40    0     113.503    117.002     -3.499      0.315      1.146
 C1   N1 #2      N2     3    9    8    0     114.745    108.822      5.923      1.022      1.386
 N1   N2 #3      H1     9    8   23    0     108.047    108.864     -0.817      0.012      0.832
 N1   N2 #3      H2     9    8   23    0     108.627    108.864     -0.237      0.001      0.832
 H1   N2 #3      H2    23    8   23    0     103.436    105.998     -2.562      0.087      0.595
 C1   N3 #4      N4     3   40    8    0     118.200    111.557      6.643      1.161      1.259
 C1   N3 #4      H3     3   40   28    0     107.957    114.808     -6.851      0.755      0.700
 N4   N3 #4      H3     8   40   28    0     119.090    111.915      7.175      0.819      0.764
 N3   N4 #5      H4    40    8   23    0     109.947    108.120      1.827      0.059      0.819
 N3   N4 #5      H5    40    8   23    0     109.331    108.120      1.211      0.026      0.819
 H4   N4 #5      H5    23    8   23    0     106.162    105.998      0.164      0.000      0.595
 C1   N5 #6      N6     3   40    8    0     117.190    111.557      5.633      0.841      1.259
 C1   N5 #6      H6     3   40   28    0     110.854    114.808     -3.954      0.246      0.700
 N6   N5 #6      H6     8   40   28    0     118.459    111.915      6.544      0.684      0.764
 N5   N6 #7      H7    40    8   23    0     107.133    108.120     -0.987      0.018      0.819
 N5   N6 #7      H8    40    8   23    0     108.669    108.120      0.549      0.005      0.819
 H7   N6 #7      H8    23    8   23    0     103.335    105.998     -2.663      0.094      0.595

     TOTAL ANGLE STRAIN ENERGY =     7.0405


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N3     9    3   40    0     123.148     -4.930      0.021     -0.179      0.680
 N3   C1 #1      N1    40    3    9    0     123.148     -4.930      0.017     -0.055      0.260
 N1   C1 #1      N5     9    3   40    0     123.347     -4.731      0.021     -0.172      0.680
 N5   C1 #1      N1    40    3    9    0     123.347     -4.731      0.013     -0.041      0.260
 N3   C1 #1      N5    40    3   40    0     113.503     -3.499      0.017     -0.072      0.482
 N5   C1 #1      N3    40    3   40    0     113.503     -3.499      0.013     -0.057      0.482
 C1   N1 #2      N2     3    9    8    0     114.745      5.923      0.021      0.095      0.300
 N2   N1 #2      C1     8    9    3    0     114.745      5.923      0.022      0.099      0.300
 N1   N2 #3      H1     9    8   23    0     108.047     -0.817      0.022     -0.014      0.300
 H1   N2 #3      N1    23    8    9    0     108.047     -0.817      0.006     -0.001      0.100
 N1   N2 #3      H2     9    8   23    0     108.627     -0.237      0.022     -0.004      0.300
 H2   N2 #3      N1    23    8    9    0     108.627     -0.237      0.006      0.000      0.100
 H1   N2 #3      H2    23    8   23    0     103.436     -2.562      0.006     -0.007      0.190
 H2   N2 #3      H1    23    8   23    0     103.436     -2.562      0.006     -0.008      0.190
 C1   N3 #4      N4     3   40    8    0     118.200      6.643      0.017      0.085      0.300
 N4   N3 #4      C1     8   40    3    0     118.200      6.643      0.030      0.148      0.300
 C1   N3 #4      H3     3   40   28    0     107.957     -6.851      0.017     -0.067      0.228
 H3   N3 #4      C1    28   40    3    0     107.957     -6.851      0.006     -0.011      0.104
 N4   N3 #4      H3     8   40   28    0     119.090      7.175      0.030      0.160      0.300
 H3   N3 #4      N4    28   40    8    0     119.090      7.175      0.006      0.011      0.100
 N3   N4 #5      H4    40    8   23    0     109.947      1.827      0.030      0.041      0.300
 H4   N4 #5      N3    23    8   40    0     109.947      1.827      0.003      0.002      0.100
 N3   N4 #5      H5    40    8   23    0     109.331      1.211      0.030      0.027      0.300
 H5   N4 #5      N3    23    8   40    0     109.331      1.211      0.006      0.002      0.100
 H4   N4 #5      H5    23    8   23    0     106.162      0.164      0.003      0.000      0.190
 H5   N4 #5      H4    23    8   23    0     106.162      0.164      0.006      0.000      0.190
 C1   N5 #6      N6     3   40    8    0     117.190      5.633      0.013      0.057      0.300
 N6   N5 #6      C1     8   40    3    0     117.190      5.633      0.028      0.117      0.300
 C1   N5 #6      H6     3   40   28    0     110.854     -3.954      0.013     -0.030      0.228
 H6   N5 #6      C1    28   40    3    0     110.854     -3.954      0.004     -0.004      0.104
 N6   N5 #6      H6     8   40   28    0     118.459      6.544      0.028      0.136      0.300
 H6   N5 #6      N6    28   40    8    0     118.459      6.544      0.004      0.006      0.100
 N5   N6 #7      H7    40    8   23    0     107.133     -0.987      0.028     -0.021      0.300
 H7   N6 #7      N5    23    8   40    0     107.133     -0.987      0.008     -0.002      0.100
 N5   N6 #7      H8    40    8   23    0     108.669      0.549      0.028      0.011      0.300
 H8   N6 #7      N5    23    8   40    0     108.669      0.549      0.005      0.001      0.100
 H7   N6 #7      H8    23    8   23    0     103.335     -2.663      0.008     -0.010      0.190
 H8   N6 #7      H7    23    8   23    0     103.335     -2.663      0.005     -0.006      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2386


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N3   N5 #6          9  3 40 40        -0.331       0.000      0.057
 N1   C1   N5   N3 #4          9  3 40 40         0.332       0.000      0.057
 N3   C1   N5   N1 #2         40  3 40  9        -0.302       0.000      0.057
 N1   N2   H1   H2 #9          9  8 23 23        61.791       0.000      0.000
 N1   N2   H2   H1 #8          9  8 23 23       -62.152       0.000      0.000
 H1   N2   H2   N1 #2         23  8 23  9        59.480       0.000      0.000
 C1   N3   N4   H3 #10         3 40  8 28        38.698      -0.164     -0.005
 C1   N3   H3   N4 #5          3 40 28  8       -35.396      -0.137     -0.005
 N4   N3   H3   C1 #1          8 40 28  3        39.091      -0.167     -0.005
 N3   N4   H4   H5 #12        40  8 23 23       -57.871       0.000      0.000
 N3   N4   H5   H4 #11        40  8 23 23        57.523       0.000      0.000
 H4   N4   H5   N3 #4         23  8 23 40       -55.976       0.000      0.000
 C1   N5   N6   H6 #13         3 40  8 28       -36.683      -0.147     -0.005
 C1   N5   H6   N6 #7          3 40 28  8        34.654      -0.132     -0.005
 N6   N5   H6   C1 #1          8 40 28  3       -37.186      -0.152     -0.005
 N5   N6   H7   H8 #15        40  8 23 23       -62.161       0.000      0.000
 N5   N6   H8   H7 #14        40  8 23 23        63.119       0.000      0.000
 H7   N6   H8   N5 #6         23  8 23 40       -60.277       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8993


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #2      N2 #3      H1        3   9   8  23     0    -161.278     0.371   0.000   3.600   0.000
 C1   N1 #2      N2 #3      H2        3   9   8  23     0      87.147     3.591   0.000   3.600   0.000
 C1   N3 #4      N4 #5      H4        3  40   8  23     0     178.326     0.001   0.000   0.000   0.375
 C1   N3 #4      N4 #5      H5        3  40   8  23     0     -65.498     0.008   0.000   0.000   0.375
 C1   N5 #6      N6 #7      H7        3  40   8  23     0     -54.248     0.008   0.000   0.000   0.375
 C1   N5 #6      N6 #7      H8        3  40   8  23     0      56.786     0.003   0.000   0.000   0.375
 N1   C1 #1      N3 #4      N4        9   3  40   8     0     153.924     0.754   0.000   3.900   0.000
 N1   C1 #1      N3 #4      H3        9   3  40  28     0      15.013     1.408   1.496   4.369  -0.417
 N1   C1 #1      N5 #6      N6        9   3  40   8     0      22.795     0.585   0.000   3.900   0.000
 N1   C1 #1      N5 #6      H6        9   3  40  28     0     163.058     0.327   1.496   4.369  -0.417
 N2   N1 #2      C1 #1      N3        8   9   3  40     0       1.683     0.014   0.000  16.000   0.000
 N2   N1 #2      C1 #1      N5        8   9   3  40     0    -178.713     0.008   0.000  16.000   0.000
 N3   C1 #1      N5 #6      N6       40   3  40   8     0    -157.567     0.568   0.000   3.900   0.000
 N3   C1 #1      N5 #6      H6       40   3  40  28     0     -17.304     1.082   0.178   3.149   0.778
 N4   N3 #4      C1 #1      N5        8  40   3  40     0     -25.716     0.734   0.000   3.900   0.000
 N5   C1 #1      N3 #4      H3       40   3  40  28     0    -164.626     0.344   0.178   3.149   0.778
 H3   N3 #4      N4 #5      H4       28  40   8  23     0     -47.356     0.040   0.000   0.000   0.375
 H3   N3 #4      N4 #5      H5       28  40   8  23     0      68.820     0.020   0.000   0.000   0.375
 H6   N5 #6      N6 #7      H7       28  40   8  23     0     168.556     0.033   0.000   0.000   0.375
 H6   N5 #6      N6 #7      H8       28  40   8  23     0     -80.410     0.097   0.000   0.000   0.375

   TOTAL TORSION STRAIN ENERGY =     9.9936


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    73.787    10.226    18.617    -8.391    53.568     9.994

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #4      N2 #3       2.642    4.170    6.124   -1.953   28.447  3.962  0.072 
 N4 #5      N1 #2       3.597   -0.041    0.207   -0.247   24.354  3.917  0.071 
 N4 #5      N2 #3       3.994   -0.072    0.081   -0.153   38.834  4.028  0.072 
 N5 #6      N2 #3       3.566   -0.018    0.267   -0.285   21.178  3.962  0.072 
 N5 #6      N4 #5       2.669    3.772    5.603   -1.831   29.936  3.962  0.072 
 N6 #7      N1 #2       2.796    2.022    3.275   -1.253   31.211  3.917  0.071 
 N6 #7      N2 #3       4.135   -0.070    0.052   -0.122   37.523  4.028  0.072 
 N6 #7      N3 #4       3.585   -0.025    0.250   -0.275   22.395  3.962  0.072 
 N6 #7      N4 #5       4.077   -0.072    0.062   -0.133   40.450  4.028  0.072 
 H1 #8      C1 #1       3.089   -0.026    0.075   -0.101   15.711  3.299  0.033 
 H2 #9      C1 #1       2.696    0.132    0.375   -0.243   17.961  3.299  0.033 
 H3 #10     N1 #2       2.438   -0.016    0.033   -0.049  -20.140  2.561  0.018 
 H3 #10     N2 #3       2.163    0.073    0.201   -0.128  -40.036  2.657  0.017 
 H3 #10     H2 #9       2.503   -0.020    0.037   -0.057   18.728  2.614  0.022 
 H4 #11     C1 #1       3.262   -0.033    0.038   -0.070   14.888  3.299  0.033 
 H4 #11     H3 #10      2.387   -0.011    0.067   -0.078   14.718  2.614  0.022 
 H5 #12     C1 #1       2.698    0.130    0.371   -0.242   17.946  3.299  0.033 
 H5 #12     H3 #10      2.491   -0.019    0.040   -0.059   14.114  2.614  0.022 
 H6 #13     N3 #4       2.346   -0.005    0.063   -0.068  -19.171  2.602  0.017 
 H6 #13     N4 #5       2.251    0.029    0.128   -0.099  -40.924  2.657  0.017 
 H6 #13     H5 #12      2.635   -0.021    0.019   -0.041   17.811  2.614  0.022 
 H7 #14     C1 #1       2.569    0.301    0.632   -0.332   18.830  3.299  0.033 
 H7 #14     N1 #2       2.533   -0.018    0.020   -0.038  -23.281  2.561  0.018 
 H8 #15     C1 #1       2.608    0.238    0.539   -0.301   18.555  3.299  0.033 
 H8 #15     H6 #13      2.538   -0.021    0.031   -0.052   13.858  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FASJIS

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
      PI PAIR ON SP2-N           7
      PI PAIR ON SP2-N           8
      PI PAIR ON SP2-N           9
 SUBRING  1 has  8 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    P2 #2        25    S1 #3        72    O1 #4         6
 O2 #5        32    N1 #6         8    N2 #7         8    N3 #8         8
 N4 #9         8    N5 #10        8    C1 #11       37    C2 #12       37
 C3 #13       37    C4 #14       37    C5 #15       37    C6 #16       37
 C7 #17        1    C8 #18        1    C9 #19        1    C10 #20       1
 H1 #21       23    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27       23    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32       5
 H13 #33       5    H14 #34       5    H15 #35       5    H16 #36       5
 H17 #37       5    H18 #38       5    H19 #39       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO     P2 #2       PO     S1 #3       S-P    O1 #4       -OP 
 O2 #5       OP     N1 #6       NR     N2 #7       NR     N3 #8       NR  
 N4 #9       NR     N5 #10      NR     C1 #11      CB     C2 #12      CB  
 C3 #13      CB     C4 #14      CB     C5 #15      CB     C6 #16      CB  
 C7 #17      CR     C8 #18      CR     C9 #19      CR     C10 #20     CR  
 H1 #21      HNR    H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HNR    H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HC  
 H13 #33     HC     H14 #34     HC     H15 #35     HC     H16 #36     HC  
 H17 #37     HC     H18 #38     HC     H19 #39     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.484    P2 #2      1.504    S1 #3     -0.677    O1 #4     -0.354
 O2 #5     -0.700    N1 #6     -0.538    N2 #7     -0.628    N3 #8     -0.628
 N4 #9     -0.538    N5 #10    -0.808    C1 #11     0.083    C2 #12    -0.150
 C3 #13    -0.150    C4 #14    -0.150    C5 #15    -0.150    C6 #16    -0.150
 C7 #17     0.270    C8 #18     0.270    C9 #19     0.270    C10 #20    0.270
 H1 #21     0.360    H2 #22     0.150    H3 #23     0.150    H4 #24     0.150
 H5 #25     0.150    H6 #26     0.150    H7 #27     0.360    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 H17 #37    0.000    H18 #38    0.000    H19 #39    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    S1 #3      0.000    O1 #4      0.000
 O2 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 N4 #9      0.000    N5 #10     0.000    C1 #11     0.000    C2 #12     0.000
 C3 #13     0.000    C4 #14     0.000    C5 #15     0.000    C6 #16     0.000
 C7 #17     0.000    C8 #18     0.000    C9 #19     0.000    C10 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 H17 #37    0.000    H18 #38    0.000    H19 #39    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.65550
 
 Bond Stretching          5.46442
 Angle Bending           12.28424
 Out-of-Plane Bending     0.00390
 Stretch-Bend             1.54248
 Bond Torsion
     Rotatable Bonds     -0.39992
     Ring Bonds           4.37189
     Total Torsion        3.97197
 Nonbonded
     vdW Repulsion       72.92365
     vdW Attraction     -45.57628
     Net vdW             27.34737
 Electrostatic           -8.95888
 
     RMS gradient =  5.99E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      S1 #3         25   72     0      1.960    1.950    0.010     0.029     3.744
 P1 #1      O1 #4         25    6     0      1.623    1.630   -0.007     0.021     5.243
 P1 #1      N1 #6         25    8     0      1.692    1.660    0.032     0.321     4.629
 P1 #1      N4 #9         25    8     0      1.703    1.660    0.043     0.575     4.629
 P2 #2      O2 #5         25   32     0      1.500    1.510   -0.010     0.063     8.296
 P2 #2      N2 #7         25    8     0      1.670    1.660    0.010     0.031     4.629
 P2 #2      N3 #8         25    8     0      1.670    1.660    0.010     0.033     4.629
 P2 #2      N5 #10        25    8     0      1.646    1.660   -0.014     0.069     4.629
 O1 #4      C1 #11         6   37     0      1.364    1.376   -0.012     0.056     5.614
 N1 #6      N2 #7          8    8     0      1.513    1.420    0.093     1.705     3.264
 N1 #6      C7 #17         8    1     0      1.460    1.451    0.009     0.032     5.084
 N2 #7      H1 #21         8   23     0      1.016    1.019   -0.003     0.004     6.490
 N3 #8      N4 #9          8    8     0      1.504    1.420    0.084     1.419     3.264
 N3 #8      H7 #27         8   23     0      1.023    1.019    0.004     0.006     6.490
 N4 #9      C8 #18         8    1     0      1.459    1.451    0.008     0.021     5.084
 N5 #10     C9 #19         8    1     0      1.458    1.451    0.007     0.020     5.084
 N5 #10     C10 #20        8    1     0      1.460    1.451    0.009     0.030     5.084
 C1 #11     C2 #12        37   37     0      1.397    1.374    0.023     0.205     5.573
 C1 #11     C6 #16        37   37     0      1.391    1.374    0.017     0.109     5.573
 C2 #12     C3 #13        37   37     0      1.395    1.374    0.021     0.175     5.573
 C2 #12     H2 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #13     C4 #14        37   37     0      1.392    1.374    0.018     0.130     5.573
 C3 #13     H3 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #14     C5 #15        37   37     0      1.394    1.374    0.020     0.152     5.573
 C4 #14     H4 #24        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #15     C6 #16        37   37     0      1.398    1.374    0.024     0.223     5.573
 C5 #15     H5 #25        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #16     H6 #26        37    5     0      1.083    1.084   -0.001     0.000     5.306
 C7 #17     H8 #28         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #17     H9 #29         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #17     H10 #30        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #18     H11 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #18     H12 #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #18     H13 #33        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #19     H14 #34        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #19     H15 #35        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #19     H16 #36        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #20    H17 #37        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #20    H18 #38        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #20    H19 #39        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     5.4644


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      O1    72   25    6    0     114.545    112.058      2.487      0.162      1.219
 S1   P1 #1      N1    72   25    8    0     118.928    117.767      1.161      0.029      0.977
 S1   P1 #1      N4    72   25    8    0     113.008    117.767     -4.759      0.501      0.977
 O1   P1 #1      N1     6   25    8    0     104.899    104.161      0.738      0.017      1.419
 O1   P1 #1      N4     6   25    8    0     100.955    104.161     -3.206      0.327      1.419
 N1   P1 #1      N4     8   25    8    0     102.331    105.341     -3.010      0.248      1.224
 O2   P2 #2      N2    32   25    8    0     113.643    114.325     -0.682      0.012      1.217
 O2   P2 #2      N3    32   25    8    0     110.977    114.325     -3.348      0.306      1.217
 O2   P2 #2      N5    32   25    8    0     115.545    114.325      1.220      0.039      1.217
 N2   P2 #2      N3     8   25    8    0     105.288    105.341     -0.053      0.000      1.224
 N2   P2 #2      N5     8   25    8    0     104.314    105.341     -1.027      0.028      1.224
 N3   P2 #2      N5     8   25    8    0     106.242    105.341      0.901      0.022      1.224
 P1   O1 #4      C1    25    6   37    0     127.781    115.923     11.858      3.107      1.099
 P1   N1 #6      N2    25    8    8    0     116.796    110.595      6.201      0.861      1.068
 P1   N1 #6      C7    25    8    1    0     119.901    117.482      2.419      0.109      0.865
 N2   N1 #6      C7     8    8    1    0     107.332    105.708      1.624      0.077      1.347
 P2   N2 #7      N1    25    8    8    0     116.146    110.595      5.551      0.694      1.068
 P2   N2 #7      H1    25    8   23    0     108.274    117.000     -8.726      0.903      0.510
 N1   N2 #7      H1     8    8   23    0     107.918    108.917     -0.999      0.017      0.792
 P2   N3 #8      N4    25    8    8    0     114.944    110.595      4.349      0.429      1.068
 P2   N3 #8      H7    25    8   23    0     106.605    117.000    -10.395      1.296      0.510
 N4   N3 #8      H7     8    8   23    0     109.237    108.917      0.320      0.002      0.792
 P1   N4 #9      N3    25    8    8    0     115.093    110.595      4.498      0.459      1.068
 P1   N4 #9      C8    25    8    1    0     118.320    117.482      0.838      0.013      0.865
 N3   N4 #9      C8     8    8    1    0     108.160    105.708      2.452      0.174      1.347
 P2   N5 #10     C9    25    8    1    0     119.670    117.482      2.188      0.089      0.865
 P2   N5 #10     C10   25    8    1    0     115.837    117.482     -1.645      0.052      0.865
 C9   N5 #10     C10    1    8    1    0     109.422    107.018      2.404      0.136      1.090
 O1   C1 #11     C2     6   37   37    0     115.306    116.495     -1.189      0.030      0.968
 O1   C1 #11     C6     6   37   37    0     125.083    116.495      8.588      1.471      0.968
 C2   C1 #11     C6    37   37   37    0     119.602    119.977     -0.375      0.002      0.669
 C1   C2 #12     C3    37   37   37    0     120.481    119.977      0.504      0.004      0.669
 C1   C2 #12     H2    37   37    5    0     120.010    120.571     -0.561      0.004      0.563
 C3   C2 #12     H2    37   37    5    0     119.509    120.571     -1.062      0.014      0.563
 C2   C3 #13     C4    37   37   37    0     119.822    119.977     -0.155      0.000      0.669
 C2   C3 #13     H3    37   37    5    0     120.064    120.571     -0.507      0.003      0.563
 C4   C3 #13     H3    37   37    5    0     120.113    120.571     -0.458      0.003      0.563
 C3   C4 #14     C5    37   37   37    0     119.804    119.977     -0.173      0.000      0.669
 C3   C4 #14     H4    37   37    5    0     120.125    120.571     -0.446      0.002      0.563
 C5   C4 #14     H4    37   37    5    0     120.070    120.571     -0.501      0.003      0.563
 C4   C5 #15     C6    37   37   37    0     120.335    119.977      0.358      0.002      0.669
 C4   C5 #15     H5    37   37    5    0     119.854    120.571     -0.717      0.006      0.563
 C6   C5 #15     H5    37   37    5    0     119.810    120.571     -0.761      0.007      0.563
 C1   C6 #16     C5    37   37   37    0     119.949    119.977     -0.028      0.000      0.669
 C1   C6 #16     H6    37   37    5    0     122.288    120.571      1.717      0.036      0.563
 C5   C6 #16     H6    37   37    5    0     117.753    120.571     -2.818      0.100      0.563
 N1   C7 #17     H8     8    1    5    0     112.162    110.297      1.865      0.049      0.653
 N1   C7 #17     H9     8    1    5    0     111.074    110.297      0.777      0.009      0.653
 N1   C7 #17     H10    8    1    5    0     110.592    110.297      0.295      0.001      0.653
 H8   C7 #17     H9     5    1    5    0     108.431    108.836     -0.405      0.002      0.516
 H8   C7 #17     H10    5    1    5    0     108.037    108.836     -0.799      0.007      0.516
 H9   C7 #17     H10    5    1    5    0     106.318    108.836     -2.518      0.073      0.516
 N4   C8 #18     H11    8    1    5    0     112.141    110.297      1.844      0.048      0.653
 N4   C8 #18     H12    8    1    5    0     110.740    110.297      0.443      0.003      0.653
 N4   C8 #18     H13    8    1    5    0     110.373    110.297      0.076      0.000      0.653
 H11  C8 #18     H12    5    1    5    0     108.369    108.836     -0.467      0.002      0.516
 H11  C8 #18     H13    5    1    5    0     108.185    108.836     -0.651      0.005      0.516
 H12  C8 #18     H13    5    1    5    0     106.848    108.836     -1.988      0.045      0.516
 N5   C9 #19     H14    8    1    5    0     110.974    110.297      0.677      0.007      0.653
 N5   C9 #19     H15    8    1    5    0     111.057    110.297      0.760      0.008      0.653
 N5   C9 #19     H16    8    1    5    0     111.789    110.297      1.492      0.032      0.653
 H14  C9 #19     H15    5    1    5    0     106.321    108.836     -2.515      0.073      0.516
 H14  C9 #19     H16    5    1    5    0     108.088    108.836     -0.748      0.006      0.516
 H15  C9 #19     H16    5    1    5    0     108.400    108.836     -0.436      0.002      0.516
 N5   C10 #20    H17    8    1    5    0     110.506    110.297      0.209      0.001      0.653
 N5   C10 #20    H18    8    1    5    0     111.259    110.297      0.962      0.013      0.653
 N5   C10 #20    H19    8    1    5    0     111.554    110.297      1.257      0.022      0.653
 H17  C10 #20    H18    5    1    5    0     108.230    108.836     -0.606      0.004      0.516
 H17  C10 #20    H19    5    1    5    0     106.349    108.836     -2.487      0.071      0.516
 H18  C10 #20    H19    5    1    5    0     108.763    108.836     -0.073      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.2842


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      O1    72   25    6    0     114.545      2.487      0.010      0.016      0.250
 O1   P1 #1      S1     6   25   72    0     114.545      2.487     -0.007     -0.012      0.250
 S1   P1 #1      N1    72   25    8    0     118.928      1.161      0.010      0.008      0.250
 N1   P1 #1      S1     8   25   72    0     118.928      1.161      0.032      0.023      0.250
 S1   P1 #1      N4    72   25    8    0     113.008     -4.759      0.010     -0.031      0.250
 N4   P1 #1      S1     8   25   72    0     113.008     -4.759      0.043     -0.130      0.250
 O1   P1 #1      N1     6   25    8    0     104.899      0.738     -0.007     -0.004      0.300
 N1   P1 #1      O1     8   25    6    0     104.899      0.738      0.032      0.018      0.300
 O1   P1 #1      N4     6   25    8    0     100.955     -3.206     -0.007      0.018      0.300
 N4   P1 #1      O1     8   25    6    0     100.955     -3.206      0.043     -0.105      0.300
 N1   P1 #1      N4     8   25    8    0     102.331     -3.010      0.032     -0.073      0.300
 N4   P1 #1      N1     8   25    8    0     102.331     -3.010      0.043     -0.098      0.300
 O2   P2 #2      N2    32   25    8    0     113.643     -0.682     -0.010      0.005      0.300
 N2   P2 #2      O2     8   25   32    0     113.643     -0.682      0.010     -0.005      0.300
 O2   P2 #2      N3    32   25    8    0     110.977     -3.348     -0.010      0.026      0.300
 N3   P2 #2      O2     8   25   32    0     110.977     -3.348      0.010     -0.025      0.300
 O2   P2 #2      N5    32   25    8    0     115.545      1.220     -0.010     -0.009      0.300
 N5   P2 #2      O2     8   25   32    0     115.545      1.220     -0.014     -0.013      0.300
 N2   P2 #2      N3     8   25    8    0     105.288     -0.053      0.010      0.000      0.300
 N3   P2 #2      N2     8   25    8    0     105.288     -0.053      0.010      0.000      0.300
 N2   P2 #2      N5     8   25    8    0     104.314     -1.027      0.010     -0.008      0.300
 N5   P2 #2      N2     8   25    8    0     104.314     -1.027     -0.014      0.011      0.300
 N3   P2 #2      N5     8   25    8    0     106.242      0.901      0.010      0.007      0.300
 N5   P2 #2      N3     8   25    8    0     106.242      0.901     -0.014     -0.010      0.300
 P1   O1 #4      C1    25    6   37    0     127.781     11.858     -0.007     -0.112      0.500
 C1   O1 #4      P1    37    6   25    0     127.781     11.858     -0.012     -0.104      0.300
 P1   N1 #6      N2    25    8    8    0     116.796      6.201      0.032      0.250      0.500
 N2   N1 #6      P1     8    8   25    0     116.796      6.201      0.093      0.436      0.300
 P1   N1 #6      C7    25    8    1    0     119.901      2.419      0.032      0.097      0.500
 C7   N1 #6      P1     1    8   25    0     119.901      2.419      0.009      0.017      0.300
 N2   N1 #6      C7     8    8    1    0     107.332      1.624      0.093      0.114      0.300
 C7   N1 #6      N2     1    8    8    0     107.332      1.624      0.009      0.011      0.300
 P2   N2 #7      N1    25    8    8    0     116.146      5.551      0.010      0.068      0.500
 N1   N2 #7      P2     8    8   25    0     116.146      5.551      0.093      0.390      0.300
 P2   N2 #7      H1    25    8   23    0     108.274     -8.726      0.010     -0.075      0.350
 H1   N2 #7      P2    23    8   25    0     108.274     -8.726     -0.003      0.003      0.050
 N1   N2 #7      H1     8    8   23    0     107.918     -0.999      0.093     -0.070      0.300
 H1   N2 #7      N1    23    8    8    0     107.918     -0.999     -0.003      0.001      0.100
 P2   N3 #8      N4    25    8    8    0     114.944      4.349      0.010      0.055      0.500
 N4   N3 #8      P2     8    8   25    0     114.944      4.349      0.084      0.277      0.300
 P2   N3 #8      H7    25    8   23    0     106.605    -10.395      0.010     -0.092      0.350
 H7   N3 #8      P2    23    8   25    0     106.605    -10.395      0.004     -0.005      0.050
 N4   N3 #8      H7     8    8   23    0     109.237      0.320      0.084      0.020      0.300
 H7   N3 #8      N4    23    8    8    0     109.237      0.320      0.004      0.000      0.100
 P1   N4 #9      N3    25    8    8    0     115.093      4.498      0.043      0.245      0.500
 N3   N4 #9      P1     8    8   25    0     115.093      4.498      0.084      0.286      0.300
 P1   N4 #9      C8    25    8    1    0     118.320      0.838      0.043      0.046      0.500
 C8   N4 #9      P1     1    8   25    0     118.320      0.838      0.008      0.005      0.300
 N3   N4 #9      C8     8    8    1    0     108.160      2.452      0.084      0.156      0.300
 C8   N4 #9      N3     1    8    8    0     108.160      2.452      0.008      0.014      0.300
 P2   N5 #10     C9    25    8    1    0     119.670      2.188     -0.014     -0.039      0.500
 C9   N5 #10     P2     1    8   25    0     119.670      2.188      0.007      0.012      0.300
 P2   N5 #10     C10   25    8    1    0     115.837     -1.645     -0.014      0.029      0.500
 C10  N5 #10     P2     1    8   25    0     115.837     -1.645      0.009     -0.011      0.300
 C9   N5 #10     C10    1    8    1    0     109.422      2.404      0.007      0.014      0.312
 C10  N5 #10     C9     1    8    1    0     109.422      2.404      0.009      0.017      0.312
 O1   C1 #11     C2     6   37   37    0     115.306     -1.189     -0.012      0.029      0.830
 C2   C1 #11     O1    37   37    6    0     115.306     -1.189      0.023     -0.023      0.339
 O1   C1 #11     C6     6   37   37    0     125.083      8.588     -0.012     -0.208      0.830
 C6   C1 #11     O1    37   37    6    0     125.083      8.588      0.017      0.123      0.339
 C2   C1 #11     C6    37   37   37    0     119.602     -0.375      0.023      0.009     -0.411
 C6   C1 #11     C2    37   37   37    0     119.602     -0.375      0.017      0.006     -0.411
 C1   C2 #12     C3    37   37   37    0     120.481      0.504      0.023     -0.012     -0.411
 C3   C2 #12     C1    37   37   37    0     120.481      0.504      0.021     -0.011     -0.411
 C1   C2 #12     H2    37   37    5    0     120.010     -0.561      0.023     -0.008      0.250
 H2   C2 #12     C1     5   37   37    0     120.010     -0.561      0.003     -0.001      0.279
 C3   C2 #12     H2    37   37    5    0     119.509     -1.062      0.021     -0.014      0.250
 H2   C2 #12     C3     5   37   37    0     119.509     -1.062      0.003     -0.002      0.279
 C2   C3 #13     C4    37   37   37    0     119.822     -0.155      0.021      0.003     -0.411
 C4   C3 #13     C2    37   37   37    0     119.822     -0.155      0.018      0.003     -0.411
 C2   C3 #13     H3    37   37    5    0     120.064     -0.507      0.021     -0.007      0.250
 H3   C3 #13     C2     5   37   37    0     120.064     -0.507      0.003     -0.001      0.279
 C4   C3 #13     H3    37   37    5    0     120.113     -0.458      0.018     -0.005      0.250
 H3   C3 #13     C4     5   37   37    0     120.113     -0.458      0.003     -0.001      0.279
 C3   C4 #14     C5    37   37   37    0     119.804     -0.173      0.018      0.003     -0.411
 C5   C4 #14     C3    37   37   37    0     119.804     -0.173      0.020      0.004     -0.411
 C3   C4 #14     H4    37   37    5    0     120.125     -0.446      0.018     -0.005      0.250
 H4   C4 #14     C3     5   37   37    0     120.125     -0.446      0.003     -0.001      0.279
 C5   C4 #14     H4    37   37    5    0     120.070     -0.501      0.020     -0.006      0.250
 H4   C4 #14     C5     5   37   37    0     120.070     -0.501      0.003     -0.001      0.279
 C4   C5 #15     C6    37   37   37    0     120.335      0.358      0.020     -0.007     -0.411
 C6   C5 #15     C4    37   37   37    0     120.335      0.358      0.024     -0.009     -0.411
 C4   C5 #15     H5    37   37    5    0     119.854     -0.717      0.020     -0.009      0.250
 H5   C5 #15     C4     5   37   37    0     119.854     -0.717      0.004     -0.002      0.279
 C6   C5 #15     H5    37   37    5    0     119.810     -0.761      0.024     -0.012      0.250
 H5   C5 #15     C6     5   37   37    0     119.810     -0.761      0.004     -0.002      0.279
 C1   C6 #16     C5    37   37   37    0     119.949     -0.028      0.017      0.000     -0.411
 C5   C6 #16     C1    37   37   37    0     119.949     -0.028      0.024      0.001     -0.411
 C1   C6 #16     H6    37   37    5    0     122.288      1.717      0.017      0.018      0.250
 H6   C6 #16     C1     5   37   37    0     122.288      1.717     -0.001     -0.001      0.279
 C5   C6 #16     H6    37   37    5    0     117.753     -2.818      0.024     -0.043      0.250
 H6   C6 #16     C5     5   37   37    0     117.753     -2.818     -0.001      0.002      0.279
 N1   C7 #17     H8     8    1    5    0     112.162      1.865      0.009      0.016      0.358
 H8   C7 #17     N1     5    1    8    0     112.162      1.865      0.001      0.000      0.027
 N1   C7 #17     H9     8    1    5    0     111.074      0.777      0.009      0.007      0.358
 H9   C7 #17     N1     5    1    8    0     111.074      0.777      0.003      0.000      0.027
 N1   C7 #17     H10    8    1    5    0     110.592      0.295      0.009      0.002      0.358
 H10  C7 #17     N1     5    1    8    0     110.592      0.295      0.000      0.000      0.027
 H8   C7 #17     H9     5    1    5    0     108.431     -0.405      0.001      0.000      0.115
 H9   C7 #17     H8     5    1    5    0     108.431     -0.405      0.003      0.000      0.115
 H8   C7 #17     H10    5    1    5    0     108.037     -0.799      0.001      0.000      0.115
 H10  C7 #17     H8     5    1    5    0     108.037     -0.799      0.000      0.000      0.115
 H9   C7 #17     H10    5    1    5    0     106.318     -2.518      0.003     -0.002      0.115
 H10  C7 #17     H9     5    1    5    0     106.318     -2.518      0.000      0.000      0.115
 N4   C8 #18     H11    8    1    5    0     112.141      1.844      0.008      0.013      0.358
 H11  C8 #18     N4     5    1    8    0     112.141      1.844      0.002      0.000      0.027
 N4   C8 #18     H12    8    1    5    0     110.740      0.443      0.008      0.003      0.358
 H12  C8 #18     N4     5    1    8    0     110.740      0.443      0.003      0.000      0.027
 N4   C8 #18     H13    8    1    5    0     110.373      0.076      0.008      0.001      0.358
 H13  C8 #18     N4     5    1    8    0     110.373      0.076      0.002      0.000      0.027
 H11  C8 #18     H12    5    1    5    0     108.369     -0.467      0.002      0.000      0.115
 H12  C8 #18     H11    5    1    5    0     108.369     -0.467      0.003      0.000      0.115
 H11  C8 #18     H13    5    1    5    0     108.185     -0.651      0.002      0.000      0.115
 H13  C8 #18     H11    5    1    5    0     108.185     -0.651      0.002      0.000      0.115
 H12  C8 #18     H13    5    1    5    0     106.848     -1.988      0.003     -0.002      0.115
 H13  C8 #18     H12    5    1    5    0     106.848     -1.988      0.002     -0.001      0.115
 N5   C9 #19     H14    8    1    5    0     110.974      0.677      0.007      0.005      0.358
 H14  C9 #19     N5     5    1    8    0     110.974      0.677      0.001      0.000      0.027
 N5   C9 #19     H15    8    1    5    0     111.057      0.760      0.007      0.005      0.358
 H15  C9 #19     N5     5    1    8    0     111.057      0.760      0.003      0.000      0.027
 N5   C9 #19     H16    8    1    5    0     111.789      1.492      0.007      0.010      0.358
 H16  C9 #19     N5     5    1    8    0     111.789      1.492      0.002      0.000      0.027
 H14  C9 #19     H15    5    1    5    0     106.321     -2.515      0.001     -0.001      0.115
 H15  C9 #19     H14    5    1    5    0     106.321     -2.515      0.003     -0.002      0.115
 H14  C9 #19     H16    5    1    5    0     108.088     -0.748      0.001      0.000      0.115
 H16  C9 #19     H14    5    1    5    0     108.088     -0.748      0.002      0.000      0.115
 H15  C9 #19     H16    5    1    5    0     108.400     -0.436      0.003      0.000      0.115
 H16  C9 #19     H15    5    1    5    0     108.400     -0.436      0.002      0.000      0.115
 N5   C10 #20    H17    8    1    5    0     110.506      0.209      0.009      0.002      0.358
 H17  C10 #20    N5     5    1    8    0     110.506      0.209      0.002      0.000      0.027
 N5   C10 #20    H18    8    1    5    0     111.259      0.962      0.009      0.008      0.358
 H18  C10 #20    N5     5    1    8    0     111.259      0.962      0.002      0.000      0.027
 N5   C10 #20    H19    8    1    5    0     111.554      1.257      0.009      0.010      0.358
 H19  C10 #20    N5     5    1    8    0     111.554      1.257      0.003      0.000      0.027
 H17  C10 #20    H18    5    1    5    0     108.230     -0.606      0.002      0.000      0.115
 H18  C10 #20    H17    5    1    5    0     108.230     -0.606      0.002      0.000      0.115
 H17  C10 #20    H19    5    1    5    0     106.349     -2.487      0.002     -0.001      0.115
 H19  C10 #20    H17    5    1    5    0     106.349     -2.487      0.003     -0.002      0.115
 H18  C10 #20    H19    5    1    5    0     108.763     -0.073      0.002      0.000      0.115
 H19  C10 #20    H18    5    1    5    0     108.763     -0.073      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5425


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   N2   C7 #17        25  8  8  1       -39.739       0.000      0.000
 P1   N1   C7   N2 #7         25  8  1  8        41.167       0.000      0.000
 N2   N1   C7   P1 #1          8  8  1 25       -36.711       0.000      0.000
 P2   N2   N1   H1 #21        25  8  8 23       -54.030       0.000      0.000
 P2   N2   H1   N1 #6         25  8 23  8        49.916       0.000      0.000
 N1   N2   H1   P2 #2          8  8 23 25       -49.778       0.000      0.000
 P2   N3   N4   H7 #27        25  8  8 23       -55.063       0.000      0.000
 P2   N3   H7   N4 #9         25  8 23  8        50.865       0.000      0.000
 N4   N3   H7   P2 #2          8  8 23 25       -51.931       0.000      0.000
 P1   N4   N3   C8 #18        25  8  8  1        42.375       0.000      0.000
 P1   N4   C8   N3 #8         25  8  1  8       -43.897       0.000      0.000
 N3   N4   C8   P1 #1          8  8  1 25        39.969       0.000      0.000
 P2   N5   C9   C10 #20       25  8  1  1       -39.928       0.000      0.000
 P2   N5   C10  C9 #19        25  8  1  1        38.288       0.000      0.000
 C9   N5   C10  P2 #2          1  8  1 25       -36.251       0.000      0.000
 O1   C1   C2   C6 #16         6 37 37 37         0.872       0.001      0.048
 O1   C1   C6   C2 #12         6 37 37 37        -0.963       0.001      0.048
 C2   C1   C6   O1 #4         37 37 37  6         0.907       0.001      0.048
 C1   C2   C3   H2 #22        37 37 37  5         0.219       0.000      0.015
 C1   C2   H2   C3 #13        37 37  5 37        -0.218       0.000      0.015
 C3   C2   H2   C1 #11        37 37  5 37         0.216       0.000      0.015
 C2   C3   C4   H3 #23        37 37 37  5        -0.096       0.000      0.015
 C2   C3   H3   C4 #14        37 37  5 37         0.096       0.000      0.015
 C4   C3   H3   C2 #12        37 37  5 37        -0.096       0.000      0.015
 C3   C4   C5   H4 #24        37 37 37  5        -0.341       0.000      0.015
 C3   C4   H4   C5 #15        37 37  5 37         0.343       0.000      0.015
 C5   C4   H4   C3 #13        37 37  5 37        -0.342       0.000      0.015
 C4   C5   C6   H5 #25        37 37 37  5        -0.387       0.000      0.015
 C4   C5   H5   C6 #16        37 37  5 37         0.386       0.000      0.015
 C6   C5   H5   C4 #14        37 37  5 37        -0.385       0.000      0.015
 C1   C6   C5   H6 #26        37 37 37  5         0.977       0.000      0.015
 C1   C6   H6   C5 #15        37 37  5 37        -1.001       0.000      0.015
 C5   C6   H6   C1 #11        37 37  5 37         0.956       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0039


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #4      C1 #11     C2       25   6  37  37     0    -160.944     0.341   0.000   3.200   0.000
 P1   O1 #4      C1 #11     C6       25   6  37  37     0      20.122     0.379   0.000   3.200   0.000
 P1   N1 #6      N2 #7      P2       25   8   8  25     0      51.908     0.017   0.000   0.000   0.375
 P1   N1 #6      N2 #7      H1       25   8   8  23     0     -69.817     0.024   0.000   0.000   0.375
 P1   N1 #6      C7 #17     H8       25   8   1   5     0     -65.288    -0.238   0.000  -0.300   0.500
 P1   N1 #6      C7 #17     H9       25   8   1   5     0     173.191     0.012   0.000  -0.300   0.500
 P1   N1 #6      C7 #17     H10      25   8   1   5     0      55.388    -0.196   0.000  -0.300   0.500
 P1   N4 #9      N3 #8      P2       25   8   8  25     0      58.259     0.001   0.000   0.000   0.375
 P1   N4 #9      N3 #8      H7       25   8   8  23     0     -61.484     0.001   0.000   0.000   0.375
 P1   N4 #9      C8 #18     H11      25   8   1   5     0      69.391    -0.233   0.000  -0.300   0.500
 P1   N4 #9      C8 #18     H12      25   8   1   5     0    -169.420     0.027   0.000  -0.300   0.500
 P1   N4 #9      C8 #18     H13      25   8   1   5     0     -51.307    -0.157   0.000  -0.300   0.500
 P2   N2 #7      N1 #6      C7       25   8   8   1     0     -86.049     0.149   0.000   0.000   0.375
 P2   N3 #8      N4 #9      C8       25   8   8   1     0    -166.920     0.042   0.000   0.000   0.375
 P2   N5 #10     C9 #19     H14      25   8   1   5     0     -48.228    -0.121   0.000  -0.300   0.500
 P2   N5 #10     C9 #19     H15      25   8   1   5     0    -166.267     0.045   0.000  -0.300   0.500
 P2   N5 #10     C9 #19     H16      25   8   1   5     0      72.525    -0.221   0.000  -0.300   0.500
 P2   N5 #10     C10 #20    H17      25   8   1   5     0      52.541    -0.170   0.000  -0.300   0.500
 P2   N5 #10     C10 #20    H18      25   8   1   5     0     -67.716    -0.237   0.000  -0.300   0.500
 P2   N5 #10     C10 #20    H19      25   8   1   5     0     170.631     0.022   0.000  -0.300   0.500
 S1   P1 #1      O1 #4      C1       72  25   6  37     0     -72.701     0.069   0.000   0.000   0.650
 S1   P1 #1      N1 #6      N2       72  25   8   8     0    -123.001     0.314   0.000   0.000   0.316
 S1   P1 #1      N1 #6      C7       72  25   8   1     0       9.485     0.297   0.000   0.000   0.316
 S1   P1 #1      N4 #9      N3       72  25   8   8     0      71.698     0.029   0.000   0.000   0.316
 S1   P1 #1      N4 #9      C8       72  25   8   1     0     -58.340     0.001   0.000   0.000   0.316
 O1   P1 #1      N1 #6      N2        6  25   8   8     0     107.343     0.283   0.000   0.000   0.316
 O1   P1 #1      N1 #6      C7        6  25   8   1     0    -120.171     0.316   0.000   0.000   0.316
 O1   P1 #1      N4 #9      N3        6  25   8   8     0    -165.490     0.043   0.000   0.000   0.316
 O1   P1 #1      N4 #9      C8        6  25   8   1     0      64.472     0.004   0.000   0.000   0.316
 O1   C1 #11     C2 #12     C3        6  37  37  37     0    -179.927     0.000   0.000   7.000   0.000
 O1   C1 #11     C2 #12     H2        6  37  37   5     0       0.326     0.000   0.000   7.000   0.000
 O1   C1 #11     C6 #16     C5        6  37  37  37     0     179.781     0.000   0.000   7.000   0.000
 O1   C1 #11     C6 #16     H6        6  37  37   5     0       0.937     0.002   0.000   7.000   0.000
 O2   P2 #2      N2 #7      N1       32  25   8   8     0      69.493     0.019   0.000   0.000   0.316
 O2   P2 #2      N2 #7      H1       32  25   8  23     0    -168.972     0.026   0.000   0.000   0.316
 O2   P2 #2      N3 #8      N4       32  25   8   8     0    -125.846     0.309   0.000   0.000   0.316
 O2   P2 #2      N3 #8      H7       32  25   8  23     0      -4.656     0.311   0.000   0.000   0.316
 O2   P2 #2      N5 #10     C9       32  25   8   1     0    -159.378     0.083   0.000   0.000   0.316
 O2   P2 #2      N5 #10     C10      32  25   8   1     0     -24.866     0.200   0.000   0.000   0.316
 N1   P1 #1      O1 #4      C1        8  25   6  37     0      59.502     0.000   0.000   0.000   0.650
 N1   P1 #1      N4 #9      N3        8  25   8   8     0     -57.408     0.001   0.000   0.000   0.316
 N1   P1 #1      N4 #9      C8        8  25   8   1     0     172.554     0.012   0.000   0.000   0.316
 N1   N2 #7      P2 #2      N3        8   8  25   8     0     -52.161     0.013   0.000   0.000   0.316
 N1   N2 #7      P2 #2      N5        8   8  25   8     0    -163.815     0.053   0.000   0.000   0.316
 N2   P2 #2      N3 #8      N4        8  25   8   8     0      -2.476     0.315   0.000   0.000   0.316
 N2   P2 #2      N3 #8      H7        8  25   8  23     0     118.714     0.316   0.000   0.000   0.316
 N2   P2 #2      N5 #10     C9        8  25   8   1     0      75.125     0.047   0.000   0.000   0.316
 N2   P2 #2      N5 #10     C10       8  25   8   1     0    -150.364     0.155   0.000   0.000   0.316
 N2   N1 #6      P1 #1      N4        8   8  25   8     0       2.305     0.315   0.000   0.000   0.316
 N2   N1 #6      C7 #17     H8        8   8   1   5     0      71.116    -0.227   0.000  -0.300   0.500
 N2   N1 #6      C7 #17     H9        8   8   1   5     0     -50.405    -0.147   0.000  -0.300   0.500
 N2   N1 #6      C7 #17     H10       8   8   1   5     0    -168.208     0.034   0.000  -0.300   0.500
 N3   P2 #2      N2 #7      H1        8  25   8  23     0      69.374     0.019   0.000   0.000   0.316
 N3   P2 #2      N5 #10     C9        8  25   8   1     0     -35.839     0.110   0.000   0.000   0.316
 N3   P2 #2      N5 #10     C10       8  25   8   1     0      98.673     0.227   0.000   0.000   0.316
 N3   N4 #9      C8 #18     H11       8   8   1   5     0     -63.747    -0.237   0.000  -0.300   0.500
 N3   N4 #9      C8 #18     H12       8   8   1   5     0      57.442    -0.211   0.000  -0.300   0.500
 N3   N4 #9      C8 #18     H13       8   8   1   5     0     175.555     0.005   0.000  -0.300   0.500
 N4   P1 #1      O1 #4      C1        8  25   6  37     0     165.559     0.089   0.000   0.000   0.650
 N4   P1 #1      N1 #6      C7        8  25   8   1     0     134.791     0.271   0.000   0.000   0.316
 N4   N3 #8      P2 #2      N5        8   8  25   8     0     107.804     0.285   0.000   0.000   0.316
 N5   P2 #2      N2 #7      H1        8  25   8  23     0     -42.280     0.063   0.000   0.000   0.316
 N5   P2 #2      N3 #8      H7        8  25   8  23     0    -131.006     0.290   0.000   0.000   0.316
 C1   C2 #12     C3 #13     C4       37  37  37  37     0       0.360     0.000   0.000   7.000   0.000
 C1   C2 #12     C3 #13     H3       37  37  37   5     0    -179.750     0.000   0.000   7.000   0.000
 C1   C6 #16     C5 #15     C4       37  37  37  37     0      -0.289     0.000   0.000   7.000   0.000
 C1   C6 #16     C5 #15     H5       37  37  37   5     0    -179.842     0.000   0.000   7.000   0.000
 C2   C1 #11     C6 #16     C5       37  37  37  37     0       0.889     0.002   0.000   7.000   0.000
 C2   C1 #11     C6 #16     H6       37  37  37   5     0    -177.955     0.009   0.000   7.000   0.000
 C2   C3 #13     C4 #14     C5       37  37  37  37     0       0.247     0.000   0.000   7.000   0.000
 C2   C3 #13     C4 #14     H4       37  37  37   5     0     179.852     0.000   0.000   7.000   0.000
 C3   C2 #12     C1 #11     C6       37  37  37  37     0      -0.930     0.002   0.000   7.000   0.000
 C3   C4 #14     C5 #15     C6       37  37  37  37     0      -0.283     0.000   0.000   7.000   0.000
 C3   C4 #14     C5 #15     H5       37  37  37   5     0     179.270     0.001   0.000   7.000   0.000
 C4   C3 #13     C2 #12     H2       37  37  37   5     0    -179.891     0.000   0.000   7.000   0.000
 C4   C5 #15     C6 #16     H6       37  37  37   5     0     178.608     0.004   0.000   7.000   0.000
 C5   C4 #14     C3 #13     H3       37  37  37   5     0    -179.642     0.000   0.000   7.000   0.000
 C6   C1 #11     C2 #12     H2       37  37  37   5     0     179.323     0.001   0.000   7.000   0.000
 C6   C5 #15     C4 #14     H4       37  37  37   5     0    -179.889     0.000   0.000   7.000   0.000
 C7   N1 #6      N2 #7      H1        1   8   8  23     0     152.227     0.166   0.000   0.000   0.375
 C8   N4 #9      N3 #8      H7        1   8   8  23     0      73.337     0.044   0.000   0.000   0.375
 C9   N5 #10     C10 #20    H17       1   8   1   5     0    -168.530     0.038   0.393  -0.385   0.562
 C9   N5 #10     C10 #20    H18       1   8   1   5     0      71.212    -0.038   0.393  -0.385   0.562
 C9   N5 #10     C10 #20    H19       1   8   1   5     0     -50.440     0.127   0.393  -0.385   0.562
 C10  N5 #10     C9 #19     H14       1   8   1   5     0     174.659     0.008   0.393  -0.385   0.562
 C10  N5 #10     C9 #19     H15       1   8   1   5     0      56.620     0.041   0.393  -0.385   0.562
 C10  N5 #10     C9 #19     H16       1   8   1   5     0     -64.589    -0.025   0.393  -0.385   0.562
 H2   C2 #12     C3 #13     H3        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H3   C3 #13     C4 #14     H4        5  37  37   5     0      -0.037     0.000   0.000   7.000   0.000
 H4   C4 #14     C5 #15     H5        5  37  37   5     0      -0.336     0.000   0.000   7.000   0.000
 H5   C5 #15     C6 #16     H6        5  37  37   5     0      -0.946     0.002   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.9720


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    17.989    27.347    72.924   -45.576    -8.959    -0.400

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 P2 #2      P1 #1       3.287    0.068    1.258   -1.190  166.564  3.734  0.260 
 S1 #3      P2 #2       4.399   -0.207    0.174   -0.381  -76.015  4.336  0.209 
 O2 #5      P1 #1       3.995   -0.115    0.048   -0.162  -85.291  3.679  0.139 
 O2 #5      S1 #3       4.535   -0.096    0.054   -0.150   34.339  4.309  0.105 
 N1 #6      O2 #5       3.325    0.062    0.425   -0.363   27.783  3.850  0.070 
 N2 #7      S1 #3       4.282   -0.120    0.186   -0.306   24.452  4.421  0.124 
 N2 #7      O1 #4       3.652   -0.062    0.124   -0.187   14.941  3.827  0.069 
 N3 #8      S1 #3       3.637    0.436    1.318   -0.882   28.729  4.421  0.124 
 N3 #8      O1 #4       3.952   -0.066    0.046   -0.111   13.822  3.827  0.069 
 N3 #8      N1 #6       3.077    0.878    1.704   -0.827   26.901  4.028  0.072 
 N4 #9      O2 #5       3.759   -0.069    0.095   -0.164   24.617  3.850  0.070 
 N4 #9      N2 #7       2.757    3.241    4.909   -1.668   29.971  4.028  0.072 
 N5 #10     P1 #1       4.633   -0.071    0.014   -0.085  -85.025  3.894  0.133 
 N5 #10     N1 #6       4.010   -0.072    0.077   -0.149   26.661  4.028  0.072 
 N5 #10     N4 #9       3.650   -0.027    0.248   -0.275   29.254  4.028  0.072 
 C1 #11     S1 #3       3.730    0.338    1.171   -0.833   -3.682  4.478  0.127 
 C1 #11     N1 #6       3.228    0.568    1.237   -0.669   -3.372  4.115  0.069 
 C1 #11     N2 #7       4.425   -0.059    0.027   -0.086   -3.844  4.115  0.069 
 C1 #11     N4 #9       3.898   -0.060    0.137   -0.197   -2.800  4.115  0.069 
 C2 #12     P1 #1       3.878   -0.121    0.182   -0.303  -14.117  3.995  0.125 
 C2 #12     S1 #3       5.055   -0.088    0.026   -0.114    6.609  4.478  0.127 
 C2 #12     N1 #6       4.319   -0.064    0.037   -0.101    6.132  4.115  0.069 
 C2 #12     N4 #9       4.763   -0.043    0.010   -0.053    5.567  4.115  0.069 
 C3 #13     O1 #4       3.628   -0.039    0.174   -0.213    3.593  3.936  0.063 
 C4 #14     O1 #4       4.157   -0.057    0.031   -0.088    4.188  3.936  0.063 
 C4 #14     C1 #11      2.796    3.937    5.782   -1.845   -1.083  4.193  0.068 
 C5 #15     P1 #1       4.576   -0.081    0.021   -0.102  -15.982  3.995  0.125 
 C5 #15     S1 #3       4.995   -0.093    0.031   -0.124    6.687  4.478  0.127 
 C5 #15     O1 #4       3.698   -0.051    0.138   -0.188    3.526  3.936  0.063 
 C5 #15     N1 #6       4.671   -0.047    0.013   -0.060    5.675  4.115  0.069 
 C5 #15     C2 #12      2.779    4.182    6.101   -1.919    1.981  4.193  0.068 
 C6 #16     P1 #1       3.189    0.768    1.843   -1.075  -17.119  3.995  0.125 
 C6 #16     S1 #3       3.688    0.435    1.331   -0.896    9.026  4.478  0.127 
 C6 #16     N1 #6       3.470    0.135    0.555   -0.420    7.611  4.115  0.069 
 C6 #16     N4 #9       4.735   -0.044    0.011   -0.055    5.599  4.115  0.069 
 C6 #16     C3 #13      2.792    3.998    5.861   -1.863    1.972  4.193  0.068 
 C7 #17     P2 #2       3.333    0.095    0.757   -0.661   29.892  3.842  0.131 
 C7 #17     S1 #3       3.407    1.140    2.354   -1.214  -13.175  4.393  0.117 
 C7 #17     O1 #4       3.756   -0.068    0.071   -0.139   -6.249  3.771  0.068 
 C7 #17     O2 #5       3.315    0.034    0.367   -0.333  -18.650  3.795  0.069 
 C7 #17     N3 #8       4.006   -0.070    0.065   -0.135  -13.881  3.984  0.070 
 C7 #17     N4 #9       3.885   -0.068    0.096   -0.165   -9.193  3.984  0.070 
 C7 #17     C1 #11      4.042   -0.067    0.074   -0.140    1.808  4.075  0.067 
 C7 #17     C6 #16      3.766   -0.044    0.179   -0.222   -3.524  4.075  0.067 
 C8 #18     P2 #2       3.924   -0.128    0.100   -0.228   25.445  3.842  0.131 
 C8 #18     S1 #3       3.531    0.639    1.604   -0.965  -12.718  4.393  0.117 
 C8 #18     O1 #4       3.120    0.211    0.676   -0.465   -7.503  3.771  0.068 
 C8 #18     N1 #6       4.024   -0.069    0.061   -0.131   -8.879  3.984  0.070 
 C8 #18     N2 #7       4.198   -0.064    0.036   -0.099  -13.254  3.984  0.070 
 C8 #18     C1 #11      4.463   -0.053    0.020   -0.073    1.639  4.075  0.067 
 C9 #19     O2 #5       3.967   -0.064    0.039   -0.103  -11.719  3.795  0.069 
 C9 #19     N1 #6       4.588   -0.044    0.011   -0.055  -10.399  3.984  0.070 
 C9 #19     N2 #7       3.302    0.209    0.682   -0.473  -12.597  3.984  0.070 
 C9 #19     N3 #8       2.986    1.095    1.998   -0.902  -13.905  3.984  0.070 
 C9 #19     N4 #9       3.619   -0.029    0.232   -0.261  -13.144  3.984  0.070 
 C9 #19     C8 #18      4.326   -0.053    0.020   -0.073    5.533  3.938  0.068 
 C10 #20    O2 #5       2.985    0.543    1.198   -0.655  -15.510  3.795  0.069 
 C10 #20    N2 #7       3.912   -0.069    0.088   -0.157  -10.657  3.984  0.070 
 C10 #20    N3 #8       3.534    0.004    0.309   -0.305  -11.780  3.984  0.070 
 H1 #21     P1 #1       2.985   -0.055    0.146   -0.201   43.850  3.174  0.067 
 H1 #21     N4 #9       2.717   -0.016    0.013   -0.029  -23.238  2.657  0.017 
 H1 #21     N5 #10      2.633   -0.017    0.019   -0.036  -26.994  2.657  0.017 
 H1 #21     C7 #17      3.221   -0.033    0.041   -0.074    7.401  3.276  0.033 
 H1 #21     C9 #19      2.862    0.016    0.175   -0.159   11.084  3.276  0.033 
 H2 #22     O1 #4       2.541    0.426    0.829   -0.403   -5.100  3.325  0.035 
 H2 #22     C4 #14      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #22     C5 #15      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H2 #22     C6 #16      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #23     C1 #11      3.408   -0.005    0.093   -0.099    0.891  3.793  0.025 
 H3 #23     C5 #15      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #23     C6 #16      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H3 #23     H2 #22      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H4 #24     C1 #11      3.883   -0.024    0.018   -0.042    1.045  3.793  0.025 
 H4 #24     C2 #12      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H4 #24     C6 #16      3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H4 #24     H3 #23      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H5 #25     C1 #11      3.399   -0.004    0.096   -0.101    0.894  3.793  0.025 
 H5 #25     C2 #12      3.867   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H5 #25     C3 #13      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #25     H4 #24      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H6 #26     P1 #1       2.932    0.094    0.443   -0.349   24.797  3.449  0.061 
 H6 #26     S1 #3       2.988    1.054    1.711   -0.657  -11.105  4.182  0.037 
 H6 #26     O1 #4       2.761    0.101    0.337   -0.236   -4.701  3.325  0.035 
 H6 #26     N1 #6       3.195    0.016    0.152   -0.136   -8.257  3.667  0.028 
 H6 #26     C2 #12      3.407   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H6 #26     C3 #13      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #26     C4 #14      3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H6 #26     C7 #17      3.178    0.005    0.131   -0.126    4.166  3.599  0.028 
 H6 #26     H5 #25      2.443    0.076    0.229   -0.153    2.248  2.970  0.022 
 H7 #27     P1 #1       2.909   -0.037    0.200   -0.237   44.974  3.174  0.067 
 H7 #27     O2 #5       2.536   -0.018    0.015   -0.033  -24.269  2.494  0.019 
 H7 #27     C8 #18      2.712    0.101    0.326   -0.225    8.763  3.276  0.033 
 H8 #28     P1 #1       3.052    0.007    0.276   -0.269    0.000  3.449  0.061 
 H8 #28     P2 #2       3.112   -0.018    0.218   -0.237    0.000  3.449  0.061 
 H8 #28     S1 #3       3.273    0.318    0.685   -0.367    0.000  4.182  0.037 
 H8 #28     O2 #5       2.655    0.261    0.583   -0.322    0.000  3.368  0.034 
 H8 #28     N2 #7       2.751    0.431    0.788   -0.357    0.000  3.667  0.028 
 H8 #28     N3 #8       3.784   -0.027    0.018   -0.045    0.000  3.667  0.028 
 H9 #29     P1 #1       3.668   -0.054    0.027   -0.081    0.000  3.449  0.061 
 H9 #29     P2 #2       3.664   -0.054    0.028   -0.081    0.000  3.449  0.061 
 H9 #29     S1 #3       4.503   -0.032    0.014   -0.046    0.000  4.182  0.037 
 H9 #29     O2 #5       3.605   -0.030    0.014   -0.044    0.000  3.368  0.034 
 H9 #29     N2 #7       2.562    1.001    1.562   -0.561    0.000  3.667  0.028 
 H10 #30    P1 #1       2.953    0.074    0.407   -0.333    0.000  3.449  0.061 
 H10 #30    S1 #3       3.262    0.334    0.708   -0.374    0.000  4.182  0.037 
 H10 #30    N2 #7       3.362   -0.015    0.082   -0.098    0.000  3.667  0.028 
 H10 #30    C1 #11      3.695   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H10 #30    C5 #15      3.987   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H10 #30    C6 #16      3.075    0.115    0.307   -0.192    0.000  3.793  0.025 
 H10 #30    H6 #26      2.346    0.158    0.357   -0.199    0.000  2.970  0.022 
 H11 #31    P1 #1       3.064    0.002    0.264   -0.262    0.000  3.449  0.061 
 H11 #31    S1 #3       3.219    0.408    0.816   -0.408    0.000  4.182  0.037 
 H11 #31    N3 #8       2.696    0.558    0.964   -0.406    0.000  3.667  0.028 
 H11 #31    H7 #27      2.586   -0.014    0.055   -0.070    0.000  2.792  0.021 
 H12 #32    P1 #1       3.656   -0.054    0.028   -0.083    0.000  3.449  0.061 
 H12 #32    S1 #3       4.575   -0.030    0.012   -0.042    0.000  4.182  0.037 
 H12 #32    N3 #8       2.623    0.772    1.255   -0.484    0.000  3.667  0.028 
 H12 #32    C9 #19      3.869   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H13 #33    P1 #1       2.896    0.132    0.509   -0.377    0.000  3.449  0.061 
 H13 #33    S1 #3       3.759   -0.009    0.141   -0.150    0.000  4.182  0.037 
 H13 #33    O1 #4       2.705    0.154    0.424   -0.270    0.000  3.325  0.035 
 H13 #33    N3 #8       3.369   -0.016    0.080   -0.096    0.000  3.667  0.028 
 H13 #33    C1 #11      3.933   -0.023    0.015   -0.039    0.000  3.793  0.025 
 H14 #34    P2 #2       2.871    0.163    0.563   -0.399    0.000  3.449  0.061 
 H14 #34    N2 #7       2.943    0.156    0.387   -0.231    0.000  3.667  0.028 
 H14 #34    N3 #8       3.041    0.082    0.269   -0.187    0.000  3.667  0.028 
 H14 #34    N4 #9       3.199    0.015    0.150   -0.135    0.000  3.667  0.028 
 H14 #34    C10 #20     3.346   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H14 #34    H1 #21      2.226    0.133    0.317   -0.184    0.000  2.792  0.021 
 H15 #35    P2 #2       3.612   -0.056    0.033   -0.090    0.000  3.449  0.061 
 H15 #35    C10 #20     2.619    0.639    1.078   -0.439    0.000  3.599  0.028 
 H16 #36    P2 #2       3.064    0.002    0.264   -0.262    0.000  3.449  0.061 
 H16 #36    N2 #7       3.955   -0.023    0.010   -0.034    0.000  3.667  0.028 
 H16 #36    N3 #8       2.811    0.321    0.631   -0.311    0.000  3.667  0.028 
 H16 #36    N4 #9       3.510   -0.026    0.048   -0.074    0.000  3.667  0.028 
 H16 #36    C8 #18      3.876   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H16 #36    C10 #20     2.693    0.450    0.817   -0.367    0.000  3.599  0.028 
 H17 #37    P2 #2       2.821    0.239    0.687   -0.447    0.000  3.449  0.061 
 H17 #37    O2 #5       2.642    0.283    0.615   -0.333    0.000  3.368  0.034 
 H17 #37    C9 #19      3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H18 #38    P2 #2       2.953    0.075    0.408   -0.333    0.000  3.449  0.061 
 H18 #38    O2 #5       3.201   -0.031    0.065   -0.096    0.000  3.368  0.034 
 H18 #38    N3 #8       3.372   -0.016    0.079   -0.096    0.000  3.667  0.028 
 H18 #38    C9 #19      2.741    0.355    0.682   -0.327    0.000  3.599  0.028 
 H18 #38    H15 #35     3.109   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H18 #38    H16 #36     2.598    0.010    0.113   -0.103    0.000  2.970  0.022 
 H19 #39    P2 #2       3.587   -0.057    0.037   -0.094    0.000  3.449  0.061 
 H19 #39    C9 #19      2.580    0.761    1.244   -0.483    0.000  3.599  0.028 
 H19 #39    H15 #35     2.335    0.171    0.377   -0.206    0.000  2.970  0.022 
 H19 #39    H16 #36     2.961   -0.022    0.022   -0.044    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FATLIV

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    O2 #3         7    O3 #4         6
 N1 #5        10    N2 #6         8    N3 #7         8    C1 #8         3
 C2 #9        37    C3 #10       37    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14       37    C8 #15       22    C9 #16       22
 C10 #17      22    C11 #18      22    C12 #19       1    H1 #20       28
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H13 #32       5
 H14 #33       5    H15 #34       5    H16 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO     O1 #2       OP     O2 #3       O=CN   O3 #4       OC=C
 N1 #5       NC=O   N2 #6       NR     N3 #7       NR     C1 #8       C=ON
 C2 #9       CB     C3 #10      CB     C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CB     C8 #15      CR3R   C9 #16      CR3R
 C10 #17     CR3R   C11 #18     CR3R   C12 #19     CR     H1 #20      HNCO
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H13 #32     HC  
 H14 #33     HC     H15 #34     HC     H16 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.492    O1 #2     -0.700    O2 #3     -0.570    O3 #4     -0.363
 N1 #5     -0.686    N2 #6     -0.584    N3 #7     -0.584    C1 #8      0.544
 C2 #9      0.086    C3 #10    -0.150    C4 #11    -0.150    C5 #12    -0.150
 C6 #13     0.083    C7 #14    -0.150    C8 #15    -0.042    C9 #16    -0.042
 C10 #17   -0.042    C11 #18   -0.042    C12 #19    0.280    H1 #20     0.370
 H2 #21     0.150    H3 #22     0.150    H4 #23     0.150    H5 #24     0.150
 H6 #25     0.100    H7 #26     0.100    H8 #27     0.100    H9 #28     0.100
 H10 #29    0.100    H11 #30    0.100    H12 #31    0.100    H13 #32    0.100
 H14 #33    0.000    H15 #34    0.000    H16 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 H14 #33    0.000    H15 #34    0.000    H16 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -56.35494
 
 Bond Stretching          2.16699
 Angle Bending           11.09105
 Out-of-Plane Bending    -0.20272
 Stretch-Bend             0.40537
 Bond Torsion
     Rotatable Bonds      4.06920
     Ring Bonds           8.43587
     Total Torsion       12.50507
 Nonbonded
     vdW Repulsion       58.62565
     vdW Attraction     -33.55764
     Net vdW             25.06801
 Electrostatic         -107.38872
 
     RMS gradient =  1.30E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.504    1.510   -0.006     0.022     8.296
 P1 #1      N1 #5         25   10     0      1.681    1.714   -0.033     0.314     3.820
 P1 #1      N2 #6         25    8     0      1.653    1.660   -0.007     0.017     4.629
 P1 #1      N3 #7         25    8     0      1.664    1.660    0.004     0.005     4.629
 O2 #3      C1 #8          7    3     0      1.224    1.222    0.002     0.004    12.950
 O3 #4      C6 #13         6   37     0      1.368    1.376   -0.008     0.028     5.614
 O3 #4      C12 #19        6    1     0      1.423    1.418    0.005     0.009     5.047
 N1 #5      C1 #8         10    3     0      1.363    1.369   -0.006     0.018     5.829
 N1 #5      H1 #20        10   28     0      1.004    1.015   -0.011     0.061     6.663
 N2 #6      C8 #15         8   22     0      1.459    1.457    0.002     0.001     4.223
 N2 #6      C9 #16         8   22     0      1.460    1.457    0.003     0.003     4.223
 N3 #7      C10 #17        8   22     0      1.460    1.457    0.003     0.002     4.223
 N3 #7      C11 #18        8   22     0      1.460    1.457    0.003     0.002     4.223
 C1 #8      C2 #9          3   37     1      1.490    1.457    0.033     0.320     4.488
 C2 #9      C3 #10        37   37     0      1.401    1.374    0.027     0.276     5.573
 C2 #9      C7 #14        37   37     0      1.404    1.374    0.030     0.336     5.573
 C3 #10     C4 #11        37   37     0      1.394    1.374    0.020     0.157     5.573
 C3 #10     H2 #21        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #11     C5 #12        37   37     0      1.395    1.374    0.021     0.177     5.573
 C4 #11     H3 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #12     C6 #13        37   37     0      1.398    1.374    0.024     0.211     5.573
 C5 #12     H4 #23        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #13     C7 #14        37   37     0      1.395    1.374    0.021     0.166     5.573
 C7 #14     H5 #24        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #15     C9 #16        22   22     0      1.504    1.499    0.005     0.006     3.969
 C8 #15     H6 #25        22    5     0      1.082    1.082    0.000     0.000     5.191
 C8 #15     H7 #26        22    5     0      1.083    1.082    0.001     0.000     5.191
 C9 #16     H8 #27        22    5     0      1.084    1.082    0.002     0.002     5.191
 C9 #16     H9 #28        22    5     0      1.082    1.082    0.000     0.000     5.191
 C10 #17    C11 #18       22   22     0      1.505    1.499    0.006     0.010     3.969
 C10 #17    H10 #29       22    5     0      1.084    1.082    0.002     0.001     5.191
 C10 #17    H11 #30       22    5     0      1.082    1.082    0.000     0.000     5.191
 C11 #18    H12 #31       22    5     0      1.083    1.082    0.001     0.001     5.191
 C11 #18    H13 #32       22    5     0      1.082    1.082    0.000     0.000     5.191
 C12 #19    H14 #33        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #19    H15 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #19    H16 #35        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.1670


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      N1    32   25   10    0     112.838    110.640      2.198      0.133      1.273
 O1   P1 #1      N2    32   25    8    0     116.968    114.325      2.643      0.183      1.217
 O1   P1 #1      N3    32   25    8    0     113.730    114.325     -0.595      0.009      1.217
 N1   P1 #1      N2    10   25    8    0     106.682    104.893      1.789      0.084      1.214
 N1   P1 #1      N3    10   25    8    0     100.893    104.893     -4.000      0.438      1.214
 N2   P1 #1      N3     8   25    8    0     104.135    105.341     -1.206      0.039      1.224
 C6   O3 #4      C12   37    6    1    0     116.847    102.846     14.001      4.168      1.075
 P1   N1 #5      C1    25   10    3    0     123.327    122.157      1.170      0.024      0.794
 P1   N1 #5      H1    25   10   28    0     113.883    122.785     -8.902      0.825      0.447
 C1   N1 #5      H1     3   10   28    0     121.021    120.277      0.744      0.007      0.575
 P1   N2 #6      C8    25    8   22    0     118.641    115.361      3.280      0.206      0.896
 P1   N2 #6      C9    25    8   22    0     118.336    115.361      2.975      0.170      0.896
 C8   N2 #6      C9    22    8   22    3      61.998     57.087      4.911      0.107      0.209
 P1   N3 #7      C10   25    8   22    0     118.519    115.361      3.158      0.192      0.896
 P1   N3 #7      C11   25    8   22    0     118.186    115.361      2.825      0.154      0.896
 C10  N3 #7      C11   22    8   22    3      62.059     57.087      4.972      0.109      0.209
 O2   C1 #8      N1     7    3   10    0     124.640    127.152     -2.512      0.128      0.907
 O2   C1 #8      C2     7    3   37    1     119.465    119.968     -0.503      0.004      0.734
 N1   C1 #8      C2    10    3   37    1     115.865    112.495      3.370      0.268      1.101
 C1   C2 #9      C3     3   37   37    1     121.889    114.475      7.414      0.912      0.798
 C1   C2 #9      C7     3   37   37    1     118.114    114.475      3.639      0.226      0.798
 C3   C2 #9      C7    37   37   37    0     119.988    119.977      0.011      0.000      0.669
 C2   C3 #10     C4    37   37   37    0     119.774    119.977     -0.203      0.001      0.669
 C2   C3 #10     H2    37   37    5    0     121.409    120.571      0.838      0.009      0.563
 C4   C3 #10     H2    37   37    5    0     118.794    120.571     -1.777      0.039      0.563
 C3   C4 #11     C5    37   37   37    0     119.896    119.977     -0.081      0.000      0.669
 C3   C4 #11     H3    37   37    5    0     120.290    120.571     -0.281      0.001      0.563
 C5   C4 #11     H3    37   37    5    0     119.811    120.571     -0.760      0.007      0.563
 C4   C5 #12     C6    37   37   37    0     120.800    119.977      0.823      0.010      0.669
 C4   C5 #12     H4    37   37    5    0     119.681    120.571     -0.890      0.010      0.563
 C6   C5 #12     H4    37   37    5    0     119.515    120.571     -1.056      0.014      0.563
 O3   C6 #13     C5     6   37   37    0     114.660    116.495     -1.835      0.072      0.968
 O3   C6 #13     C7     6   37   37    0     126.024    116.495      9.529      1.799      0.968
 C5   C6 #13     C7    37   37   37    0     119.316    119.977     -0.661      0.006      0.669
 C2   C7 #14     C6    37   37   37    0     120.212    119.977      0.235      0.001      0.669
 C2   C7 #14     H5    37   37    5    0     118.355    120.571     -2.216      0.062      0.563
 C6   C7 #14     H5    37   37    5    0     121.432    120.571      0.861      0.009      0.563
 N2   C8 #15     C9     8   22   22    3      59.035     61.507     -2.472      0.024      0.176
 N2   C8 #15     H6     8   22    5    0     115.912    115.758      0.154      0.000      0.621
 N2   C8 #15     H7     8   22    5    0     117.761    115.758      2.003      0.054      0.621
 C9   C8 #15     H6    22   22    5    0     118.234    117.875      0.359      0.002      0.583
 C9   C8 #15     H7    22   22    5    0     118.018    117.875      0.143      0.000      0.583
 H6   C8 #15     H7     5   22    5    0     115.905    114.938      0.967      0.005      0.242
 N2   C9 #16     C8     8   22   22    3      58.967     61.507     -2.540      0.025      0.176
 N2   C9 #16     H8     8   22    5    0     117.620    115.758      1.862      0.047      0.621
 N2   C9 #16     H9     8   22    5    0     115.793    115.758      0.035      0.000      0.621
 C8   C9 #16     H8    22   22    5    0     118.347    117.875      0.472      0.003      0.583
 C8   C9 #16     H9    22   22    5    0     118.716    117.875      0.841      0.009      0.583
 H8   C9 #16     H9     5   22    5    0     115.551    114.938      0.613      0.002      0.242
 N3   C10 #17    C11    8   22   22    3      58.977     61.507     -2.530      0.025      0.176
 N3   C10 #17    H10    8   22    5    0     117.779    115.758      2.021      0.055      0.621
 N3   C10 #17    H11    8   22    5    0     116.145    115.758      0.387      0.002      0.621
 C11  C10 #17    H10   22   22    5    0     118.191    117.875      0.316      0.001      0.583
 C11  C10 #17    H11   22   22    5    0     118.074    117.875      0.199      0.001      0.583
 H10  C10 #17    H11    5   22    5    0     115.773    114.938      0.835      0.004      0.242
 N3   C11 #18    C10    8   22   22    3      58.964     61.507     -2.543      0.025      0.176
 N3   C11 #18    H12    8   22    5    0     117.712    115.758      1.954      0.051      0.621
 N3   C11 #18    H13    8   22    5    0     115.832    115.758      0.074      0.000      0.621
 C10  C11 #18    H12   22   22    5    0     118.187    117.875      0.312      0.001      0.583
 C10  C11 #18    H13   22   22    5    0     118.419    117.875      0.544      0.004      0.583
 H12  C11 #18    H13    5   22    5    0     115.775    114.938      0.837      0.004      0.242
 O3   C12 #19    H14    6    1    5    0     107.760    108.577     -0.817      0.011      0.781
 O3   C12 #19    H15    6    1    5    0     111.059    108.577      2.482      0.104      0.781
 O3   C12 #19    H16    6    1    5    0     111.188    108.577      2.611      0.115      0.781
 H14  C12 #19    H15    5    1    5    0     107.697    108.836     -1.139      0.015      0.516
 H14  C12 #19    H16    5    1    5    0     107.709    108.836     -1.127      0.014      0.516
 H15  C12 #19    H16    5    1    5    0     111.241    108.836      2.405      0.064      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.0911


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      N1    32   25   10    0     112.838      2.198     -0.006     -0.010      0.300
 N1   P1 #1      O1    10   25   32    0     112.838      2.198     -0.033     -0.054      0.300
 O1   P1 #1      N2    32   25    8    0     116.968      2.643     -0.006     -0.012      0.300
 N2   P1 #1      O1     8   25   32    0     116.968      2.643     -0.007     -0.014      0.300
 O1   P1 #1      N3    32   25    8    0     113.730     -0.595     -0.006      0.003      0.300
 N3   P1 #1      O1     8   25   32    0     113.730     -0.595      0.004     -0.002      0.300
 N1   P1 #1      N2    10   25    8    0     106.682      1.789     -0.033     -0.044      0.300
 N2   P1 #1      N1     8   25   10    0     106.682      1.789     -0.007     -0.009      0.300
 N1   P1 #1      N3    10   25    8    0     100.893     -4.000     -0.033      0.099      0.300
 N3   P1 #1      N1     8   25   10    0     100.893     -4.000      0.004     -0.012      0.300
 N2   P1 #1      N3     8   25    8    0     104.135     -1.206     -0.007      0.006      0.300
 N3   P1 #1      N2     8   25    8    0     104.135     -1.206      0.004     -0.003      0.300
 C6   O3 #4      C12   37    6    1    0     116.847     14.001     -0.008     -0.110      0.375
 C12  O3 #4      C6     1    6   37    0     116.847     14.001      0.005      0.028      0.163
 P1   N1 #5      C1    25   10    3    0     123.327      1.170     -0.033     -0.048      0.500
 C1   N1 #5      P1     3   10   25    0     123.327      1.170     -0.006     -0.006      0.300
 P1   N1 #5      H1    25   10   28    0     113.883     -8.902     -0.033      0.256      0.350
 H1   N1 #5      P1    28   10   25    0     113.883     -8.902     -0.011      0.012      0.050
 C1   N1 #5      H1     3   10   28    0     121.021      0.744     -0.006     -0.002      0.137
 H1   N1 #5      C1    28   10    3    0     121.021      0.744     -0.011     -0.001      0.066
 P1   N2 #6      C8    25    8   22    0     118.641      3.280     -0.007     -0.029      0.500
 C8   N2 #6      P1    22    8   25    0     118.641      3.280      0.002      0.005      0.300
 P1   N2 #6      C9    25    8   22    0     118.336      2.975     -0.007     -0.026      0.500
 C9   N2 #6      P1    22    8   25    0     118.336      2.975      0.003      0.007      0.300
 C8   N2 #6      C9    22    8   22    5      61.998      4.911      0.002      0.008      0.300
 C9   N2 #6      C8    22    8   22    5      61.998      4.911      0.003      0.012      0.300
 P1   N3 #7      C10   25    8   22    0     118.519      3.158      0.004      0.015      0.500
 C10  N3 #7      P1    22    8   25    0     118.519      3.158      0.003      0.006      0.300
 P1   N3 #7      C11   25    8   22    0     118.186      2.825      0.004      0.014      0.500
 C11  N3 #7      P1    22    8   25    0     118.186      2.825      0.003      0.006      0.300
 C10  N3 #7      C11   22    8   22    5      62.059      4.972      0.003      0.010      0.300
 C11  N3 #7      C10   22    8   22    5      62.059      4.972      0.003      0.011      0.300
 O2   C1 #8      N1     7    3   10    0     124.640     -2.512      0.002     -0.010      0.771
 N1   C1 #8      O2    10    3    7    0     124.640     -2.512     -0.006      0.014      0.353
 O2   C1 #8      C2     7    3   37    2     119.465     -0.503      0.002     -0.002      0.707
 C2   C1 #8      O2    37    3    7    2     119.465     -0.503      0.033      0.000      0.007
 N1   C1 #8      C2    10    3   37    2     115.865      3.370     -0.006     -0.016      0.300
 C2   C1 #8      N1    37    3   10    2     115.865      3.370      0.033      0.083      0.300
 C1   C2 #9      C3     3   37   37    1     121.889      7.414      0.033      0.108      0.179
 C3   C2 #9      C1    37   37    3    1     121.889      7.414      0.027      0.109      0.217
 C1   C2 #9      C7     3   37   37    1     118.114      3.639      0.033      0.053      0.179
 C7   C2 #9      C1    37   37    3    1     118.114      3.639      0.030      0.059      0.217
 C3   C2 #9      C7    37   37   37    0     119.988      0.011      0.027      0.000     -0.411
 C7   C2 #9      C3    37   37   37    0     119.988      0.011      0.030      0.000     -0.411
 C2   C3 #10     C4    37   37   37    0     119.774     -0.203      0.027      0.006     -0.411
 C4   C3 #10     C2    37   37   37    0     119.774     -0.203      0.020      0.004     -0.411
 C2   C3 #10     H2    37   37    5    0     121.409      0.838      0.027      0.014      0.250
 H2   C3 #10     C2     5   37   37    0     121.409      0.838      0.002      0.001      0.279
 C4   C3 #10     H2    37   37    5    0     118.794     -1.777      0.020     -0.023      0.250
 H2   C3 #10     C4     5   37   37    0     118.794     -1.777      0.002     -0.003      0.279
 C3   C4 #11     C5    37   37   37    0     119.896     -0.081      0.020      0.002     -0.411
 C5   C4 #11     C3    37   37   37    0     119.896     -0.081      0.021      0.002     -0.411
 C3   C4 #11     H3    37   37    5    0     120.290     -0.281      0.020     -0.004      0.250
 H3   C4 #11     C3     5   37   37    0     120.290     -0.281      0.003     -0.001      0.279
 C5   C4 #11     H3    37   37    5    0     119.811     -0.760      0.021     -0.010      0.250
 H3   C4 #11     C5     5   37   37    0     119.811     -0.760      0.003     -0.002      0.279
 C4   C5 #12     C6    37   37   37    0     120.800      0.823      0.021     -0.018     -0.411
 C6   C5 #12     C4    37   37   37    0     120.800      0.823      0.024     -0.020     -0.411
 C4   C5 #12     H4    37   37    5    0     119.681     -0.890      0.021     -0.012      0.250
 H4   C5 #12     C4     5   37   37    0     119.681     -0.890      0.004     -0.002      0.279
 C6   C5 #12     H4    37   37    5    0     119.515     -1.056      0.024     -0.016      0.250
 H4   C5 #12     C6     5   37   37    0     119.515     -1.056      0.004     -0.003      0.279
 O3   C6 #13     C5     6   37   37    0     114.660     -1.835     -0.008      0.032      0.830
 C5   C6 #13     O3    37   37    6    0     114.660     -1.835      0.024     -0.037      0.339
 O3   C6 #13     C7     6   37   37    0     126.024      9.529     -0.008     -0.165      0.830
 C7   C6 #13     O3    37   37    6    0     126.024      9.529      0.021      0.169      0.339
 C5   C6 #13     C7    37   37   37    0     119.316     -0.661      0.024      0.016     -0.411
 C7   C6 #13     C5    37   37   37    0     119.316     -0.661      0.021      0.014     -0.411
 C2   C7 #14     C6    37   37   37    0     120.212      0.235      0.030     -0.007     -0.411
 C6   C7 #14     C2    37   37   37    0     120.212      0.235      0.021     -0.005     -0.411
 C2   C7 #14     H5    37   37    5    0     118.355     -2.216      0.030     -0.041      0.250
 H5   C7 #14     C2     5   37   37    0     118.355     -2.216      0.002     -0.003      0.279
 C6   C7 #14     H5    37   37    5    0     121.432      0.861      0.021      0.011      0.250
 H5   C7 #14     C6     5   37   37    0     121.432      0.861      0.002      0.001      0.279
 N2   C8 #15     C9     8   22   22    5      59.035     -2.472      0.002     -0.004      0.300
 C9   C8 #15     N2    22   22    8    5      59.035     -2.472      0.005     -0.008      0.300
 N2   C8 #15     H6     8   22    5    0     115.912      0.154      0.002      0.000      0.300
 H6   C8 #15     N2     5   22    8    0     115.912      0.154      0.000      0.000      0.100
 N2   C8 #15     H7     8   22    5    0     117.761      2.003      0.002      0.003      0.300
 H7   C8 #15     N2     5   22    8    0     117.761      2.003      0.001      0.001      0.100
 C9   C8 #15     H6    22   22    5    0     118.234      0.359      0.005      0.000      0.108
 H6   C8 #15     C9     5   22   22    0     118.234      0.359      0.000      0.000      0.181
 C9   C8 #15     H7    22   22    5    0     118.018      0.143      0.005      0.000      0.108
 H7   C8 #15     C9     5   22   22    0     118.018      0.143      0.001      0.000      0.181
 H6   C8 #15     H7     5   22    5    0     115.905      0.967      0.000      0.000      0.254
 H7   C8 #15     H6     5   22    5    0     115.905      0.967      0.001      0.001      0.254
 N2   C9 #16     C8     8   22   22    5      58.967     -2.540      0.003     -0.006      0.300
 C8   C9 #16     N2    22   22    8    5      58.967     -2.540      0.005     -0.009      0.300
 N2   C9 #16     H8     8   22    5    0     117.620      1.862      0.003      0.004      0.300
 H8   C9 #16     N2     5   22    8    0     117.620      1.862      0.002      0.001      0.100
 N2   C9 #16     H9     8   22    5    0     115.793      0.035      0.003      0.000      0.300
 H9   C9 #16     N2     5   22    8    0     115.793      0.035      0.000      0.000      0.100
 C8   C9 #16     H8    22   22    5    0     118.347      0.472      0.005      0.001      0.108
 H8   C9 #16     C8     5   22   22    0     118.347      0.472      0.002      0.000      0.181
 C8   C9 #16     H9    22   22    5    0     118.716      0.841      0.005      0.001      0.108
 H9   C9 #16     C8     5   22   22    0     118.716      0.841      0.000      0.000      0.181
 H8   C9 #16     H9     5   22    5    0     115.551      0.613      0.002      0.001      0.254
 H9   C9 #16     H8     5   22    5    0     115.551      0.613      0.000      0.000      0.254
 N3   C10 #17    C11    8   22   22    5      58.977     -2.530      0.003     -0.005      0.300
 C11  C10 #17    N3    22   22    8    5      58.977     -2.530      0.006     -0.011      0.300
 N3   C10 #17    H10    8   22    5    0     117.779      2.021      0.003      0.004      0.300
 H10  C10 #17    N3     5   22    8    0     117.779      2.021      0.002      0.001      0.100
 N3   C10 #17    H11    8   22    5    0     116.145      0.387      0.003      0.001      0.300
 H11  C10 #17    N3     5   22    8    0     116.145      0.387      0.000      0.000      0.100
 C11  C10 #17    H10   22   22    5    0     118.191      0.316      0.006      0.001      0.108
 H10  C10 #17    C11    5   22   22    0     118.191      0.316      0.002      0.000      0.181
 C11  C10 #17    H11   22   22    5    0     118.074      0.199      0.006      0.000      0.108
 H11  C10 #17    C11    5   22   22    0     118.074      0.199      0.000      0.000      0.181
 H10  C10 #17    H11    5   22    5    0     115.773      0.835      0.002      0.001      0.254
 H11  C10 #17    H10    5   22    5    0     115.773      0.835      0.000      0.000      0.254
 N3   C11 #18    C10    8   22   22    5      58.964     -2.543      0.003     -0.005      0.300
 C10  C11 #18    N3    22   22    8    5      58.964     -2.543      0.006     -0.011      0.300
 N3   C11 #18    H12    8   22    5    0     117.712      1.954      0.003      0.004      0.300
 H12  C11 #18    N3     5   22    8    0     117.712      1.954      0.001      0.001      0.100
 N3   C11 #18    H13    8   22    5    0     115.832      0.074      0.003      0.000      0.300
 H13  C11 #18    N3     5   22    8    0     115.832      0.074      0.000      0.000      0.100
 C10  C11 #18    H12   22   22    5    0     118.187      0.312      0.006      0.001      0.108
 H12  C11 #18    C10    5   22   22    0     118.187      0.312      0.001      0.000      0.181
 C10  C11 #18    H13   22   22    5    0     118.419      0.544      0.006      0.001      0.108
 H13  C11 #18    C10    5   22   22    0     118.419      0.544      0.000      0.000      0.181
 H12  C11 #18    H13    5   22    5    0     115.775      0.837      0.001      0.001      0.254
 H13  C11 #18    H12    5   22    5    0     115.775      0.837      0.000      0.000      0.254
 O3   C12 #19    H14    6    1    5    0     107.760     -0.817      0.005     -0.004      0.436
 H14  C12 #19    O3     5    1    6    0     107.760     -0.817      0.001      0.000      0.013
 O3   C12 #19    H15    6    1    5    0     111.059      2.482      0.005      0.013      0.436
 H15  C12 #19    O3     5    1    6    0     111.059      2.482      0.002      0.000      0.013
 O3   C12 #19    H16    6    1    5    0     111.188      2.611      0.005      0.014      0.436
 H16  C12 #19    O3     5    1    6    0     111.188      2.611      0.002      0.000      0.013
 H14  C12 #19    H15    5    1    5    0     107.697     -1.139      0.001      0.000      0.115
 H15  C12 #19    H14    5    1    5    0     107.697     -1.139      0.002     -0.001      0.115
 H14  C12 #19    H16    5    1    5    0     107.709     -1.127      0.001      0.000      0.115
 H16  C12 #19    H14    5    1    5    0     107.709     -1.127      0.002     -0.001      0.115
 H15  C12 #19    H16    5    1    5    0     111.241      2.405      0.002      0.001      0.115
 H16  C12 #19    H15    5    1    5    0     111.241      2.405      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4054


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   H1 #20        25 10  3 28        13.739      -0.083     -0.020
 P1   N1   H1   C1 #8         25 10 28  3       -12.534      -0.069     -0.020
 C1   N1   H1   P1 #1          3 10 28 25        13.389      -0.079     -0.020
 P1   N2   C8   C9 #16        25  8 22 22       -56.707       0.000      0.000
 P1   N2   C9   C8 #15        25  8 22 22        56.456       0.000      0.000
 C8   N2   C9   P1 #1         22  8 22 25       -56.188       0.000      0.000
 P1   N3   C10  C11 #18       25  8 22 22       -56.814       0.000      0.000
 P1   N3   C11  C10 #17       25  8 22 22        56.540       0.000      0.000
 C10  N3   C11  P1 #1         22  8 22 25       -56.343       0.000      0.000
 O2   C1   N1   C2 #9          7  3 10 37        -1.811       0.008      0.116
 O2   C1   C2   N1 #5          7  3 37 10         1.711       0.007      0.116
 N1   C1   C2   O2 #3         10  3 37  7        -1.656       0.007      0.116
 C1   C2   C3   C7 #14         3 37 37 37         1.000       0.001      0.027
 C1   C2   C7   C3 #10         3 37 37 37        -0.963       0.001      0.027
 C3   C2   C7   C1 #8         37 37 37  3         0.980       0.001      0.027
 C2   C3   C4   H2 #21        37 37 37  5        -1.520       0.001      0.015
 C2   C3   H2   C4 #11        37 37  5 37         1.546       0.001      0.015
 C4   C3   H2   C2 #9         37 37  5 37        -1.506       0.001      0.015
 C3   C4   C5   H3 #22        37 37 37  5        -0.564       0.000      0.015
 C3   C4   H3   C5 #12        37 37  5 37         0.567       0.000      0.015
 C5   C4   H3   C3 #10        37 37  5 37        -0.564       0.000      0.015
 C4   C5   C6   H4 #23        37 37 37  5        -0.623       0.000      0.015
 C4   C5   H4   C6 #13        37 37  5 37         0.616       0.000      0.015
 C6   C5   H4   C4 #11        37 37  5 37        -0.615       0.000      0.015
 O3   C6   C5   C7 #14         6 37 37 37         0.101       0.000      0.048
 O3   C6   C7   C5 #12         6 37 37 37        -0.113       0.000      0.048
 C5   C6   C7   O3 #4         37 37 37  6         0.105       0.000      0.048
 C2   C7   C6   H5 #24        37 37 37  5        -0.190       0.000      0.015
 C2   C7   H5   C6 #13        37 37  5 37         0.187       0.000      0.015
 C6   C7   H5   C2 #9         37 37  5 37        -0.193       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2027


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #5      C1 #8      O2       25  10   3   7     0       1.927     0.007   0.000   6.000   0.000
 P1   N1 #5      C1 #8      C2       25  10   3  37     2    -176.060     0.028   0.000   6.000   0.000
 P1   N2 #6      C8 #15     C9       25   8  22  22     0     108.790     0.272   0.000   0.000   0.297
 P1   N2 #6      C8 #15     H6       25   8  22   5     0    -142.435     0.206   0.000   0.000   0.297
 P1   N2 #6      C8 #15     H7       25   8  22   5     0       1.138     0.297   0.000   0.000   0.297
 P1   N2 #6      C9 #16     C8       25   8  22  22     0    -109.270     0.274   0.000   0.000   0.297
 P1   N2 #6      C9 #16     H8       25   8  22   5     0      -1.176     0.297   0.000   0.000   0.297
 P1   N2 #6      C9 #16     H9       25   8  22   5     0     141.339     0.214   0.000   0.000   0.297
 P1   N3 #7      C10 #17    C11      25   8  22  22     0     108.680     0.272   0.000   0.000   0.297
 P1   N3 #7      C10 #17    H10      25   8  22   5     0       0.845     0.297   0.000   0.000   0.297
 P1   N3 #7      C10 #17    H11      25   8  22   5     0    -142.866     0.203   0.000   0.000   0.297
 P1   N3 #7      C11 #18    C10      25   8  22  22     0    -109.204     0.274   0.000   0.000   0.297
 P1   N3 #7      C11 #18    H12      25   8  22   5     0      -1.348     0.297   0.000   0.000   0.297
 P1   N3 #7      C11 #18    H13      25   8  22   5     0     141.782     0.210   0.000   0.000   0.297
 O1   P1 #1      N1 #5      C1       32  25  10   3     0     -60.129     0.000   0.000   0.000   0.000
 O1   P1 #1      N1 #5      H1       32  25  10  28     0     134.925     0.000   0.000   0.000   0.000
 O1   P1 #1      N2 #6      C8       32  25   8  22     0     -34.423     0.122   0.000   0.000   0.316
 O1   P1 #1      N2 #6      C9       32  25   8  22     0      37.321     0.099   0.000   0.000   0.316
 O1   P1 #1      N3 #7      C10      32  25   8  22     0     -31.452     0.146   0.000   0.000   0.316
 O1   P1 #1      N3 #7      C11      32  25   8  22     0      40.258     0.077   0.000   0.000   0.316
 O2   C1 #8      N1 #5      H1        7   3  10  28     0     165.838     0.260   1.435   4.975  -0.454
 O2   C1 #8      C2 #9      C3        7   3  37  37     1     152.162     0.492   0.000   2.256   0.000
 O2   C1 #8      C2 #9      C7        7   3  37  37     1     -26.705     0.456   0.000   2.256   0.000
 O3   C6 #13     C5 #12     C4        6  37  37  37     0     179.484     0.001   0.000   7.000   0.000
 O3   C6 #13     C5 #12     H4        6  37  37   5     0       0.200     0.000   0.000   7.000   0.000
 O3   C6 #13     C7 #14     C2        6  37  37  37     0     179.622     0.000   0.000   7.000   0.000
 O3   C6 #13     C7 #14     H5        6  37  37   5     0      -0.156     0.000   0.000   7.000   0.000
 N1   P1 #1      N2 #6      C8       10  25   8  22     0    -161.803     0.066   0.000   0.000   0.316
 N1   P1 #1      N2 #6      C9       10  25   8  22     0     -90.059     0.158   0.000   0.000   0.316
 N1   P1 #1      N3 #7      C10      10  25   8  22     0      89.636     0.155   0.000   0.000   0.316
 N1   P1 #1      N3 #7      C11      10  25   8  22     0     161.347     0.070   0.000   0.000   0.316
 N1   C1 #8      C2 #9      C3       10   3  37  37     1     -29.740     0.615   0.000   2.500   0.000
 N1   C1 #8      C2 #9      C7       10   3  37  37     1     151.393     0.573   0.000   2.500   0.000
 N2   P1 #1      N1 #5      C1        8  25  10   3     0      69.655     0.000   0.000   0.000   0.000
 N2   P1 #1      N1 #5      H1        8  25  10  28     0     -95.291     0.000   0.000   0.000   0.000
 N2   P1 #1      N3 #7      C10       8  25   8  22     0    -159.882     0.080   0.000   0.000   0.316
 N2   P1 #1      N3 #7      C11       8  25   8  22     0     -88.171     0.143   0.000   0.000   0.316
 N2   C8 #15     C9 #16     H8        8  22  22   5     0    -106.868     0.209   0.000   0.000   0.236
 N2   C8 #15     C9 #16     H9        8  22  22   5     0     104.442     0.199   0.000   0.000   0.236
 N2   C9 #16     C8 #15     H6        8  22  22   5     0    -104.848     0.201   0.000   0.000   0.236
 N2   C9 #16     C8 #15     H7        8  22  22   5     0     107.219     0.211   0.000   0.000   0.236
 N3   P1 #1      N1 #5      C1        8  25  10   3     0     178.154     0.000   0.000   0.000   0.000
 N3   P1 #1      N1 #5      H1        8  25  10  28     0      13.208     0.000   0.000   0.000   0.000
 N3   P1 #1      N2 #6      C8        8  25   8  22     0      92.002     0.175   0.000   0.000   0.316
 N3   P1 #1      N2 #6      C9        8  25   8  22     0     163.746     0.054   0.000   0.000   0.316
 N3   C10 #17    C11 #18    H12       8  22  22   5     0    -107.054     0.210   0.000   0.000   0.236
 N3   C10 #17    C11 #18    H13       8  22  22   5     0     104.632     0.200   0.000   0.000   0.236
 N3   C11 #18    C10 #17    H10       8  22  22   5     0     107.139     0.210   0.000   0.000   0.236
 N3   C11 #18    C10 #17    H11       8  22  22   5     0    -105.189     0.202   0.000   0.000   0.236
 C1   C2 #9      C3 #10     C4        3  37  37  37     0     179.850     0.000   0.000   7.000   0.000
 C1   C2 #9      C3 #10     H2        3  37  37   5     0      -1.932     0.008   0.000   7.000   0.000
 C1   C2 #9      C7 #14     C6        3  37  37  37     0    -179.896     0.000   0.000   7.000   0.000
 C1   C2 #9      C7 #14     H5        3  37  37   5     0      -0.112     0.000   0.000   7.000   0.000
 C2   C1 #8      N1 #5      H1       37   3  10  28     2     -12.149     0.266   0.000   6.000   0.000
 C2   C3 #10     C4 #11     C5       37  37  37  37     0       0.432     0.000   0.000   7.000   0.000
 C2   C3 #10     C4 #11     H3       37  37  37   5     0     179.779     0.000   0.000   7.000   0.000
 C2   C7 #14     C6 #13     C5       37  37  37  37     0      -0.249     0.000   0.000   7.000   0.000
 C3   C2 #9      C7 #14     C6       37  37  37  37     0       1.216     0.003   0.000   7.000   0.000
 C3   C2 #9      C7 #14     H5       37  37  37   5     0    -179.000     0.002   0.000   7.000   0.000
 C3   C4 #11     C5 #12     C6       37  37  37  37     0       0.541     0.001   0.000   7.000   0.000
 C3   C4 #11     C5 #12     H4       37  37  37   5     0     179.824     0.000   0.000   7.000   0.000
 C4   C3 #10     C2 #9      C7       37  37  37  37     0      -1.305     0.004   0.000   7.000   0.000
 C4   C5 #12     C6 #13     C7       37  37  37  37     0      -0.632     0.001   0.000   7.000   0.000
 C5   C4 #11     C3 #10     H2       37  37  37   5     0    -177.833     0.010   0.000   7.000   0.000
 C5   C6 #13     O3 #4      C12      37  37   6   1     0    -176.905     0.013   0.000   4.382   0.000
 C5   C6 #13     C7 #14     H5       37  37  37   5     0     179.974     0.000   0.000   7.000   0.000
 C6   O3 #4      C12 #19    H14      37   6   1   5     0     178.277     0.000   0.000   0.000   0.106
 C6   O3 #4      C12 #19    H15      37   6   1   5     0     -63.989     0.001   0.000   0.000   0.106
 C6   O3 #4      C12 #19    H16      37   6   1   5     0      60.456     0.000   0.000   0.000   0.106
 C6   C5 #12     C4 #11     H3       37  37  37   5     0    -178.808     0.003   0.000   7.000   0.000
 C7   C2 #9      C3 #10     H2       37  37  37   5     0     176.914     0.020   0.000   7.000   0.000
 C7   C6 #13     O3 #4      C12      37  37   6   1     0       3.219     0.014   0.000   4.382   0.000
 C7   C6 #13     C5 #12     H4       37  37  37   5     0    -179.915     0.000   0.000   7.000   0.000
 C8   N2 #6      C9 #16     H8       22   8  22   5     0     108.094     0.269   0.000   0.000   0.297
 C8   N2 #6      C9 #16     H9       22   8  22   5     0    -109.391     0.275   0.000   0.000   0.297
 C9   N2 #6      C8 #15     H6       22   8  22   5     0     108.774     0.272   0.000   0.000   0.297
 C9   N2 #6      C8 #15     H7       22   8  22   5     0    -107.652     0.267   0.000   0.000   0.297
 C10  N3 #7      C11 #18    H12      22   8  22   5     0     107.856     0.268   0.000   0.000   0.297
 C10  N3 #7      C11 #18    H13      22   8  22   5     0    -109.014     0.273   0.000   0.000   0.297
 C11  N3 #7      C10 #17    H10      22   8  22   5     0    -107.835     0.268   0.000   0.000   0.297
 C11  N3 #7      C10 #17    H11      22   8  22   5     0     108.454     0.271   0.000   0.000   0.297
 H2   C3 #10     C4 #11     H3        5  37  37   5     0       1.514     0.005   0.000   7.000   0.000
 H3   C4 #11     C5 #12     H4        5  37  37   5     0       0.474     0.000   0.000   7.000   0.000
 H6   C8 #15     C9 #16     H8        5  22  22   5     0     148.283     0.129   0.000   0.000   0.236
 H6   C8 #15     C9 #16     H9        5  22  22   5     0      -0.406     0.236   0.000   0.000   0.236
 H7   C8 #15     C9 #16     H8        5  22  22   5     0       0.351     0.236   0.000   0.000   0.236
 H7   C8 #15     C9 #16     H9        5  22  22   5     0    -148.339     0.128   0.000   0.000   0.236
 H10  C10 #17    C11 #18    H12       5  22  22   5     0       0.085     0.236   0.000   0.000   0.236
 H10  C10 #17    C11 #18    H13       5  22  22   5     0    -148.229     0.129   0.000   0.000   0.236
 H11  C10 #17    C11 #18    H12       5  22  22   5     0     147.757     0.132   0.000   0.000   0.236
 H11  C10 #17    C11 #18    H13       5  22  22   5     0      -0.556     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    12.5051


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -78.252    25.068    58.626   -33.558  -107.389     4.069

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      P1 #1       3.009    0.391    1.305   -0.915  -69.235  3.623  0.137 
 O2 #3      O1 #2       3.224   -0.028    0.260   -0.289   40.465  3.559  0.076 
 N2 #6      O2 #3       3.355    0.015    0.320   -0.305   32.462  3.805  0.067 
 C1 #8      O1 #2       3.275    0.082    0.456   -0.373  -28.510  3.823  0.068 
 C1 #8      N2 #6       3.314    0.217    0.697   -0.479  -23.505  4.006  0.070 
 C1 #8      N3 #7       3.901   -0.068    0.098   -0.166  -20.017  4.006  0.070 
 C2 #9      P1 #1       4.018   -0.124    0.116   -0.240    7.872  3.995  0.125 
 C2 #9      O3 #4       3.718   -0.053    0.129   -0.182   -2.066  3.936  0.063 
 C2 #9      N2 #6       4.612   -0.050    0.016   -0.066   -3.585  4.115  0.069 
 C3 #10     P1 #1       4.559   -0.082    0.022   -0.105  -16.122  3.995  0.125 
 C3 #10     O2 #3       3.579   -0.031    0.188   -0.219    5.867  3.916  0.061 
 C3 #10     O3 #4       4.169   -0.056    0.030   -0.086    4.280  3.936  0.063 
 C3 #10     N1 #5       2.891    1.957    3.164   -1.208    8.713  4.055  0.068 
 C4 #11     O3 #4       3.627   -0.039    0.174   -0.213    3.683  3.936  0.063 
 C4 #11     N1 #5       4.261   -0.062    0.036   -0.098    7.926  4.055  0.068 
 C4 #11     C1 #8       3.797   -0.046    0.173   -0.219   -5.280  4.095  0.067 
 C5 #12     C1 #8       4.274   -0.063    0.038   -0.101   -6.264  4.095  0.067 
 C5 #12     C2 #9       2.785    4.090    5.982   -1.892   -1.136  4.193  0.068 
 C6 #13     O2 #3       4.188   -0.053    0.025   -0.078   -3.684  3.916  0.061 
 C6 #13     C1 #8       3.772   -0.041    0.188   -0.229    2.923  4.095  0.067 
 C6 #13     C3 #10      2.806    3.808    5.614   -1.805   -1.079  4.193  0.068 
 C7 #14     O2 #3       2.809    1.637    2.679   -1.042    7.448  3.916  0.061 
 C7 #14     N1 #5       3.639   -0.013    0.262   -0.275    6.948  4.055  0.068 
 C7 #14     C4 #11      2.795    3.956    5.807   -1.851    1.970  4.193  0.068 
 C8 #15     O1 #2       3.132    0.260    0.758   -0.498    2.301  3.823  0.068 
 C8 #15     O2 #3       4.345   -0.042    0.010   -0.052    1.809  3.776  0.066 
 C8 #15     N1 #5       4.024   -0.068    0.053   -0.121    1.762  3.938  0.070 
 C8 #15     N3 #7       3.464    0.059    0.420   -0.360    1.738  4.006  0.070 
 C8 #15     C1 #8       4.578   -0.043    0.011   -0.054   -1.639  3.984  0.068 
 C9 #16     O1 #2       3.143    0.242    0.730   -0.488    2.293  3.823  0.068 
 C9 #16     O2 #3       3.155    0.163    0.586   -0.423    2.481  3.776  0.066 
 C9 #16     N1 #5       3.500    0.001    0.301   -0.300    2.021  3.938  0.070 
 C9 #16     N3 #7       3.976   -0.070    0.077   -0.147    1.517  4.006  0.070 
 C9 #16     C1 #8       3.621   -0.029    0.224   -0.253   -2.066  3.984  0.068 
 C10 #17    O1 #2       3.054    0.416    1.003   -0.587    2.359  3.823  0.068 
 C10 #17    N1 #5       3.394    0.068    0.434   -0.367    2.084  3.938  0.070 
 C10 #17    N2 #6       3.964   -0.070    0.080   -0.150    1.521  4.006  0.070 
 C11 #18    O1 #2       3.098    0.321    0.855   -0.534    2.326  3.823  0.068 
 C11 #18    N1 #5       3.942   -0.070    0.069   -0.138    1.797  3.938  0.070 
 C11 #18    N2 #6       3.420    0.096    0.487   -0.392    1.760  4.006  0.070 
 C11 #18    C8 #15      3.715   -0.050    0.164   -0.214    0.156  3.984  0.068 
 C12 #19    C2 #9       4.237   -0.063    0.040   -0.103    1.869  4.075  0.067 
 C12 #19    C5 #12      3.629   -0.002    0.281   -0.283   -2.843  4.075  0.067 
 C12 #19    C7 #14      2.835    2.514    3.899   -1.385   -3.626  4.075  0.067 
 H1 #20     N3 #7       2.522   -0.015    0.032   -0.047  -20.917  2.657  0.017 
 H1 #20     C2 #9       2.585    0.412    0.784   -0.372    3.015  3.403  0.031 
 H1 #20     C3 #10      2.628    0.327    0.661   -0.335   -6.883  3.403  0.031 
 H1 #20     C10 #17     3.262   -0.033    0.038   -0.070   -1.558  3.299  0.033 
 H2 #21     N1 #5       2.658    0.496    0.892   -0.396  -12.617  3.563  0.030 
 H2 #21     C1 #8       2.775    0.335    0.649   -0.315    7.192  3.633  0.027 
 H2 #21     C5 #12      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H2 #21     C6 #13      3.891   -0.024    0.018   -0.042    1.043  3.793  0.025 
 H2 #21     C7 #14      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2 #21     H1 #20      2.222    0.138    0.324   -0.186    8.113  2.792  0.021 
 H3 #22     C2 #9       3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H3 #22     C6 #13      3.410   -0.006    0.093   -0.098    0.891  3.793  0.025 
 H3 #22     C7 #14      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H3 #22     H2 #21      2.466    0.062    0.206   -0.145    2.227  2.970  0.022 
 H4 #23     O3 #4       2.522    0.473    0.897   -0.423   -5.266  3.325  0.035 
 H4 #23     C2 #9       3.873   -0.024    0.019   -0.043    1.094  3.793  0.025 
 H4 #23     C3 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H4 #23     C7 #14      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H4 #23     H3 #22      2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H5 #24     O2 #3       2.507    0.435    0.847   -0.412  -11.102  3.280  0.036 
 H5 #24     O3 #4       2.771    0.093    0.323   -0.231   -4.800  3.325  0.035 
 H5 #24     C1 #8       2.646    0.619    1.045   -0.427    7.536  3.633  0.027 
 H5 #24     C3 #10      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #24     C4 #11      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #24     C5 #12      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #24     C12 #19     2.565    0.814    1.315   -0.501    5.334  3.599  0.028 
 H6 #25     P1 #1       3.565   -0.058    0.040   -0.098   10.277  3.449  0.061 
 H7 #26     P1 #1       2.800    0.277    0.746   -0.470   13.038  3.449  0.061 
 H7 #26     O1 #2       2.763    0.128    0.377   -0.249   -8.263  3.368  0.034 
 H7 #26     N3 #7       3.513   -0.026    0.048   -0.073   -5.442  3.667  0.028 
 H7 #26     C11 #18     3.426   -0.023    0.058   -0.081   -0.401  3.633  0.027 
 H8 #27     P1 #1       2.792    0.292    0.771   -0.478   13.075  3.449  0.061 
 H8 #27     O1 #2       2.782    0.111    0.349   -0.239   -8.208  3.368  0.034 
 H8 #27     O2 #3       2.650    0.181    0.470   -0.289   -7.011  3.280  0.036 
 H8 #27     N1 #5       3.517   -0.030    0.035   -0.065   -6.386  3.563  0.030 
 H8 #27     C1 #8       3.398   -0.021    0.064   -0.085    5.237  3.633  0.027 
 H8 #27     H6 #25      3.125   -0.020    0.011   -0.031    0.784  2.970  0.022 
 H8 #27     H7 #26      2.527    0.033    0.156   -0.123    0.966  2.970  0.022 
 H9 #28     P1 #1       3.557   -0.058    0.041   -0.099   10.301  3.449  0.061 
 H9 #28     O2 #3       3.517   -0.031    0.015   -0.046   -5.307  3.280  0.036 
 H9 #28     H6 #25      2.535    0.030    0.150   -0.121    0.963  2.970  0.022 
 H9 #28     H7 #26      3.126   -0.020    0.011   -0.031    0.784  2.970  0.022 
 H10 #29    P1 #1       2.805    0.267    0.732   -0.464   13.015  3.449  0.061 
 H10 #29    O1 #2       2.666    0.245    0.559   -0.314   -8.559  3.368  0.034 
 H10 #29    N1 #5       3.437   -0.028    0.047   -0.075   -6.533  3.563  0.030 
 H11 #30    P1 #1       3.578   -0.058    0.038   -0.095   10.241  3.449  0.061 
 H12 #31    P1 #1       2.796    0.283    0.757   -0.474   13.054  3.449  0.061 
 H12 #31    O1 #2       2.750    0.140    0.397   -0.257   -8.301  3.368  0.034 
 H12 #31    N2 #6       3.436   -0.022    0.063   -0.085   -5.561  3.667  0.028 
 H12 #31    C8 #15      3.369   -0.019    0.071   -0.090   -0.408  3.633  0.027 
 H12 #31    H7 #26      2.792   -0.018    0.047   -0.065    1.169  2.970  0.022 
 H12 #31    H10 #29     2.529    0.032    0.155   -0.123    0.966  2.970  0.022 
 H12 #31    H11 #30     3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H13 #32    P1 #1       3.567   -0.058    0.039   -0.097   10.271  3.449  0.061 
 H13 #32    H10 #29     3.126   -0.020    0.011   -0.031    0.784  2.970  0.022 
 H13 #32    H11 #30     2.529    0.032    0.154   -0.123    0.966  2.970  0.022 
 H14 #33    C6 #13      3.279    0.021    0.147   -0.127    0.000  3.793  0.025 
 H14 #33    C7 #14      3.912   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H15 #34    C5 #12      4.019   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H15 #34    C6 #13      2.714    0.682    1.110   -0.428    0.000  3.793  0.025 
 H15 #34    C7 #14      2.832    0.406    0.731   -0.326    0.000  3.793  0.025 
 H15 #34    H5 #24      2.354    0.150    0.345   -0.195    0.000  2.970  0.022 
 H16 #35    C5 #12      3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H16 #35    C6 #13      2.690    0.751    1.203   -0.452    0.000  3.793  0.025 
 H16 #35    C7 #14      2.826    0.418    0.748   -0.331    0.000  3.793  0.025 
 H16 #35    H5 #24      2.384    0.121    0.300   -0.180    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAXFUF10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O6 #1         7    N1 #2        55    N3 #3        55    N8 #4        39
 N9 #5        65    C2 #6        57    C4 #7        64    C5 #8        64
 C6 #9         3    C7 #10       63    H1 #11       36    H2 #12        5
 H3 #13       36    H7 #14        5    H8 #15       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O6 #1       O=CN   N1 #2       NCN+   N3 #3       NCN+   N8 #4       NPYL
 N9 #5       N5A    C2 #6       CNN+   C4 #7       C5B    C5 #8       C5B 
 C6 #9       C=ON   C7 #10      C5A    H1 #11      HNN+   H2 #12      HC  
 H3 #13      HNN+   H7 #14      HC     H8 #15      HPYL
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O6 #1     -0.570    N1 #2     -0.685    N3 #3     -0.599    N8 #4      0.300
 N9 #5     -0.707    C2 #6      0.559    C4 #7      0.584    C5 #8     -0.086
 C6 #9      1.037    C7 #10    -0.302    H1 #11     0.450    H2 #12     0.150
 H3 #13     0.450    H7 #14     0.150    H8 #15     0.270
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O6 #1      0.000    N1 #2      0.500    N3 #3      0.500    N8 #4      0.000
 N9 #5      0.000    C2 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H7 #14     0.000    H8 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -104.90436
 
 Bond Stretching          0.63060
 Angle Bending            5.77508
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.18627
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -2.14800
     Total Torsion       -2.14800
 Nonbonded
     vdW Repulsion       16.73054
     vdW Attraction      -9.06215
     Net vdW              7.66839
 Electrostatic         -117.01670
 
     RMS gradient =  1.63E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O6 #1      C6 #9          7    3     0      1.215    1.222   -0.007     0.046    12.950
 N1 #2      C2 #6         55   57     0      1.323    1.319    0.004     0.008     7.227
 N1 #2      C6 #9         55    3     0      1.429    1.422    0.007     0.015     4.886
 N1 #2      H1 #11        55   36     0      1.014    1.014    0.000     0.000     6.744
 N3 #3      C2 #6         55   57     0      1.318    1.319   -0.001     0.001     7.227
 N3 #3      C4 #7         55   64     0      1.378    1.393   -0.015     0.088     5.529
 N3 #3      H3 #13        55   36     0      1.014    1.014    0.000     0.000     6.744
 N8 #4      N9 #5         39   65     0      1.354    1.339    0.015     0.084     5.513
 N8 #4      C7 #10        39   63     0      1.373    1.364    0.009     0.037     6.301
 N8 #4      H8 #15        39   23     0      1.019    1.012    0.007     0.027     7.112
 N9 #5      C4 #7         65   64     0      1.323    1.335   -0.012     0.083     8.258
 C2 #6      H2 #12        57    5     0      1.083    1.076    0.007     0.019     5.633
 C4 #7      C5 #8         64   64     0      1.393    1.418   -0.025     0.206     4.313
 C5 #8      C6 #9         64    3     1      1.425    1.431   -0.006     0.013     5.288
 C5 #8      C7 #10        64   63     0      1.376    1.377   -0.001     0.000     7.118
 C7 #10     H7 #14        63    5     0      1.083    1.080    0.003     0.004     5.531

      TOTAL BOND STRAIN ENERGY =     0.6306


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #2      C6    57   55    3    0     124.850    123.573      1.277      0.034      0.953
 C2   N1 #2      H1    57   55   36    0     119.408    119.499     -0.091      0.000      0.663
 C6   N1 #2      H1     3   55   36    0     115.742    124.000     -8.258      0.896      0.567
 C2   N3 #3      C4    57   55   64    0     117.835    119.465     -1.630      0.060      1.026
 C2   N3 #3      H3    57   55   36    0     124.643    119.499      5.144      0.371      0.663
 C4   N3 #3      H3    64   55   36    0     117.522    118.000     -0.478      0.003      0.632
 N9   N8 #4      C7    65   39   63    0     112.934    112.087      0.847      0.020      1.284
 N9   N8 #4      H8    65   39   23    0     118.762    118.352      0.410      0.003      0.752
 C7   N8 #4      H8    63   39   23    0     128.304    127.770      0.534      0.003      0.551
 N8   N9 #5      C4    39   65   64    0     103.295    101.550      1.745      0.115      1.738
 N1   C2 #6      N3    55   57   55    0     123.157    126.476     -3.319      0.211      0.855
 N1   C2 #6      H2    55   57    5    0     118.544    116.747      1.797      0.047      0.674
 N3   C2 #6      H2    55   57    5    0     118.299    116.747      1.552      0.035      0.674
 N3   C4 #7      N9    55   64   65    0     125.747    125.220      0.527      0.006      1.002
 N3   C4 #7      C5    55   64   64    0     120.800    124.405     -3.605      0.265      0.907
 N9   C4 #7      C5    65   64   64    0     113.453    113.570     -0.117      0.000      0.916
 C4   C5 #8      C6    64   64    3    1     122.328    128.286     -5.958      0.627      0.774
 C4   C5 #8      C7    64   64   63    0     104.755    108.239     -3.484      0.236      0.866
 C6   C5 #8      C7     3   64   63    1     132.918    124.890      8.028      1.104      0.828
 O6   C6 #9      N1     7    3   55    0     119.641    120.056     -0.415      0.005      1.258
 O6   C6 #9      C5     7    3   64    1     129.328    124.133      5.195      0.611      1.071
 N1   C6 #9      C5    55    3   64    1     111.031    104.747      6.284      1.049      1.267
 N8   C7 #10     C5    39   63   64    0     105.564    107.255     -1.691      0.052      0.813
 N8   C7 #10     H7    39   63    5    0     121.462    121.127      0.335      0.002      0.617
 C5   C7 #10     H7    64   63    5    0     132.974    131.721      1.253      0.020      0.577

     TOTAL ANGLE STRAIN ENERGY =     5.7751


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #2      C6    57   55    3    0     124.850      1.277      0.004      0.004      0.300
 C6   N1 #2      C2     3   55   57    0     124.850      1.277      0.007      0.006      0.300
 C2   N1 #2      H1    57   55   36    0     119.408     -0.091      0.004      0.000      0.080
 H1   N1 #2      C2    36   55   57    0     119.408     -0.091      0.000      0.000      0.093
 C6   N1 #2      H1     3   55   36    0     115.742     -8.258      0.007     -0.041      0.300
 H1   N1 #2      C6    36   55    3    0     115.742     -8.258      0.000      0.000      0.100
 C2   N3 #3      C4    57   55   64    0     117.835     -1.630     -0.001      0.001      0.300
 C4   N3 #3      C2    64   55   57    0     117.835     -1.630     -0.015      0.018      0.300
 C2   N3 #3      H3    57   55   36    0     124.643      5.144     -0.001     -0.001      0.080
 H3   N3 #3      C2    36   55   57    0     124.643      5.144      0.000      0.000      0.093
 C4   N3 #3      H3    64   55   36    0     117.522     -0.478     -0.015      0.005      0.300
 H3   N3 #3      C4    36   55   64    0     117.522     -0.478      0.000      0.000      0.100
 N9   N8 #4      C7    65   39   63    0     112.934      0.847      0.015      0.016      0.506
 C7   N8 #4      N9    63   39   65    0     112.934      0.847      0.009      0.014      0.741
 N9   N8 #4      H8    65   39   23    0     118.762      0.410      0.015      0.004      0.281
 H8   N8 #4      N9    23   39   65    0     118.762      0.410      0.007     -0.001     -0.122
 C7   N8 #4      H8    63   39   23    0     128.304      0.534      0.009      0.005      0.422
 H8   N8 #4      C7    23   39   63    0     128.304      0.534      0.007     -0.001     -0.131
 N8   N9 #5      C4    39   65   64    0     103.295      1.745      0.015      0.034      0.528
 C4   N9 #5      N8    64   65   39    0     103.295      1.745     -0.012     -0.033      0.644
 N1   C2 #6      N3    55   57   55    0     123.157     -3.319      0.004     -0.004      0.125
 N3   C2 #6      N1    55   57   55    0     123.157     -3.319     -0.001      0.001      0.125
 N1   C2 #6      H2    55   57    5    0     118.544      1.797      0.004      0.008      0.420
 H2   C2 #6      N1     5   57   55    0     118.544      1.797      0.007      0.001      0.043
 N3   C2 #6      H2    55   57    5    0     118.299      1.552     -0.001     -0.002      0.420
 H2   C2 #6      N3     5   57   55    0     118.299      1.552      0.007      0.001      0.043
 N3   C4 #7      N9    55   64   65    0     125.747      0.527     -0.015     -0.006      0.300
 N9   C4 #7      N3    65   64   55    0     125.747      0.527     -0.012     -0.005      0.300
 N3   C4 #7      C5    55   64   64    0     120.800     -3.605     -0.015      0.040      0.300
 C5   C4 #7      N3    64   64   55    0     120.800     -3.605     -0.025      0.068      0.300
 N9   C4 #7      C5    65   64   64    0     113.453     -0.117     -0.012      0.001      0.403
 C5   C4 #7      N9    64   64   65    0     113.453     -0.117     -0.025      0.001      0.079
 C4   C5 #8      C6    64   64    3    1     122.328     -5.958     -0.025      0.113      0.300
 C6   C5 #8      C4     3   64   64    1     122.328     -5.958     -0.006      0.026      0.300
 C4   C5 #8      C7    64   64   63    0     104.755     -3.484     -0.025      0.007      0.030
 C7   C5 #8      C4    63   64   64    0     104.755     -3.484     -0.001      0.002      0.206
 C6   C5 #8      C7     3   64   63    1     132.918      8.028     -0.006     -0.035      0.300
 C7   C5 #8      C6    63   64    3    1     132.918      8.028     -0.001     -0.005      0.300
 O6   C6 #9      N1     7    3   55    0     119.641     -0.415     -0.007      0.002      0.300
 N1   C6 #9      O6    55    3    7    0     119.641     -0.415      0.007     -0.002      0.300
 O6   C6 #9      C5     7    3   64    2     129.328      5.195     -0.007     -0.027      0.300
 C5   C6 #9      O6    64    3    7    2     129.328      5.195     -0.006     -0.023      0.300
 N1   C6 #9      C5    55    3   64    2     111.031      6.284      0.007      0.031      0.300
 C5   C6 #9      N1    64    3   55    2     111.031      6.284     -0.006     -0.028      0.300
 N8   C7 #10     C5    39   63   64    0     105.564     -1.691      0.009     -0.016      0.422
 C5   C7 #10     N8    64   63   39    0     105.564     -1.691     -0.001      0.002      0.409
 N8   C7 #10     H7    39   63    5    0     121.462      0.335      0.009      0.005      0.654
 H7   C7 #10     N8     5   63   39    0     121.462      0.335      0.003      0.000      0.009
 C5   C7 #10     H7    64   63    5    0     132.974      1.253     -0.001     -0.001      0.370
 H7   C7 #10     C5     5   63   64    0     132.974      1.253      0.003      0.001      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1863


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   H1 #11        57 55  3 36         0.000       0.000      0.020
 C2   N1   H1   C6 #9         57 55 36  3         0.000       0.000      0.020
 C6   N1   H1   C2 #6          3 55 36 57         0.000       0.000      0.020
 C2   N3   C4   H3 #13        57 55 64 36         0.000       0.000      0.020
 C2   N3   H3   C4 #7         57 55 36 64         0.000       0.000      0.020
 C4   N3   H3   C2 #6         64 55 36 57         0.000       0.000      0.020
 N9   N8   C7   H8 #15        65 39 63 23         0.000       0.000      0.021
 N9   N8   H8   C7 #10        65 39 23 63         0.000       0.000      0.021
 C7   N8   H8   N9 #5         63 39 23 65         0.000       0.000      0.021
 N1   C2   N3   H2 #12        55 57 55  5         0.000       0.000      0.038
 N1   C2   H2   N3 #3         55 57  5 55         0.000       0.000      0.038
 N3   C2   H2   N1 #2         55 57  5 55         0.000       0.000      0.038
 N3   C4   N9   C5 #8         55 64 65 64         0.000       0.000      0.040
 N3   C4   C5   N9 #5         55 64 64 65         0.000       0.000      0.040
 N9   C4   C5   N3 #3         65 64 64 55         0.000       0.000      0.040
 C4   C5   C6   C7 #10        64 64  3 63         0.000       0.000      0.040
 C4   C5   C7   C6 #9         64 64 63  3         0.000       0.000      0.040
 C6   C5   C7   C4 #7          3 64 63 64         0.000       0.000      0.040
 O6   C6   N1   C5 #8          7  3 55 64         0.000       0.000      0.116
 O6   C6   C5   N1 #2          7  3 64 55         0.000       0.000      0.116
 N1   C6   C5   O6 #1         55  3 64  7         0.000       0.000      0.116
 N8   C7   C5   H7 #14        39 63 64  5         0.000       0.000      0.019
 N8   C7   H7   C5 #8         39 63  5 64         0.000       0.000      0.019
 C5   C7   H7   N8 #4         64 63  5 39         0.000       0.000      0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O6   C6 #9      N1 #2      C2        7   3  55  57     0     180.000     0.000   0.000   4.800   0.000
 O6   C6 #9      N1 #2      H1        7   3  55  36     0       0.000     0.000   0.000   4.800   0.000
 O6   C6 #9      C5 #8      C4        7   3  64  64     1     180.000     0.000   0.000   2.500   0.000
 O6   C6 #9      C5 #8      C7        7   3  64  63     1       0.000     0.000   0.000   2.500   0.000
 N1   C2 #6      N3 #3      C4       55  57  55  64     0       0.000     0.000   0.000  10.000   0.000
 N1   C2 #6      N3 #3      H3       55  57  55  36     0     180.000     0.000   0.273   8.025   0.692
 N1   C6 #9      C5 #8      C4       55   3  64  64     1       0.000     0.000   0.000   2.500   0.000
 N1   C6 #9      C5 #8      C7       55   3  64  63     1     180.000     0.000   0.000   2.500   0.000
 N3   C2 #6      N1 #2      C6       55  57  55   3     0       0.000     0.000   0.000  10.000   0.000
 N3   C2 #6      N1 #2      H1       55  57  55  36     0     180.000     0.000   0.273   8.025   0.692
 N3   C4 #7      N9 #5      N8       55  64  65  39     0     180.000     0.000   0.000   7.000   0.000
 N3   C4 #7      C5 #8      C6       55  64  64   3     0       0.000     0.000   0.000   7.000   0.000
 N3   C4 #7      C5 #8      C7       55  64  64  63     0     180.000     0.000   0.000   7.000   0.000
 N8   N9 #5      C4 #7      C5       39  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 N8   C7 #10     C5 #8      C4       39  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 N8   C7 #10     C5 #8      C6       39  63  64   3     0     180.000     0.000   0.000   7.000   0.000
 N9   N8 #4      C7 #10     C5       65  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 N9   N8 #4      C7 #10     H7       65  39  63   5     0     180.000     0.000   0.000   4.000   0.000
 N9   C4 #7      N3 #3      C2       65  64  55  57     0     180.000     0.000   0.000   4.800   0.000
 N9   C4 #7      N3 #3      H3       65  64  55  36     0       0.000     0.000   0.000   4.800   0.000
 N9   C4 #7      C5 #8      C6       65  64  64   3     0     180.000     0.000   0.000   7.000   0.000
 N9   C4 #7      C5 #8      C7       65  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   N1 #2      C6 #9      C5       57  55   3  64     2       0.000     0.000   0.000   4.800   0.000
 C2   N3 #3      C4 #7      C5       57  55  64  64     0       0.000     0.000   0.000   4.800   0.000
 C4   N3 #3      C2 #6      H2       64  55  57   5     0     180.000     0.000   0.000  10.000   0.000
 C4   N9 #5      N8 #4      C7       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C4   N9 #5      N8 #4      H8       64  65  39  23     0     180.000     0.000   0.000   4.000   0.000
 C4   C5 #8      C7 #10     H7       64  64  63   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #7      N3 #3      H3       64  64  55  36     0     180.000     0.000   0.000   4.800   0.000
 C5   C6 #9      N1 #2      H1       64   3  55  36     2     180.000     0.000   0.000   4.800   0.000
 C5   C7 #10     N8 #4      H8       64  63  39  23     0     180.000     0.000   0.000   4.000   0.000
 C6   N1 #2      C2 #6      H2        3  55  57   5     0     180.000     0.000   0.000  10.000   0.000
 C6   C5 #8      C7 #10     H7        3  64  63   5     0       0.000     0.000   0.000   7.000   0.000
 H1   N1 #2      C2 #6      H2       36  55  57   5     0       0.000    -1.074  -0.268   8.077  -0.806
 H2   C2 #6      N3 #3      H3        5  57  55  36     0       0.000    -1.074  -0.268   8.077  -0.806
 H7   C7 #10     N8 #4      H8        5  63  39  23     0       0.000     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.1480


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -109.348     7.668    16.731    -9.062  -117.017     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #3      O6 #1       4.070   -0.050    0.014   -0.064   27.536  3.592  0.073 
 N8 #4      N1 #2       4.437   -0.044    0.011   -0.055  -15.196  3.846  0.070 
 N8 #4      N3 #3       3.448   -0.012    0.273   -0.285  -12.787  3.846  0.070 
 N9 #5      N1 #2       4.006   -0.064    0.035   -0.099   39.658  3.791  0.071 
 C2 #6      O6 #1       3.514   -0.058    0.137   -0.195  -22.260  3.717  0.067 
 C2 #6      N8 #4       4.371   -0.052    0.018   -0.070   12.574  3.938  0.070 
 C2 #6      N9 #5       3.559   -0.037    0.213   -0.250  -27.253  3.890  0.070 
 C4 #7      O6 #1       3.623   -0.040    0.162   -0.202  -22.564  3.916  0.061 
 C4 #7      N1 #2       2.687    3.264    4.868   -1.604  -36.407  3.975  0.064 
 C5 #8      C2 #6       2.707    3.796    5.580   -1.785   -4.341  4.055  0.066 
 C6 #9      N3 #3       2.861    1.171    2.090   -0.918  -53.182  3.846  0.068 
 C6 #9      N8 #4       3.602   -0.024    0.246   -0.270   21.190  3.984  0.070 
 C6 #9      N9 #5       3.611   -0.039    0.207   -0.245  -49.862  3.938  0.070 
 C7 #10     O6 #1       3.133    0.361    0.879   -0.518   13.451  3.916  0.061 
 C7 #10     N1 #2       3.708   -0.048    0.154   -0.202   13.701  3.975  0.064 
 C7 #10     N3 #3       3.510    0.011    0.300   -0.289   12.646  3.975  0.064 
 C7 #10     C2 #6       4.044   -0.066    0.068   -0.134  -13.668  4.055  0.066 
 H1 #11     O6 #1       2.474   -0.019    0.016   -0.035  -25.311  2.443  0.019 
 H1 #11     N3 #3       3.226   -0.035    0.026   -0.061  -20.507  3.146  0.036 
 H1 #11     C4 #7       3.701   -0.026    0.011   -0.036   23.258  3.403  0.031 
 H1 #11     C5 #8       3.271   -0.029    0.052   -0.081   -2.902  3.403  0.031 
 H2 #12     C4 #7       3.293    0.017    0.140   -0.123    6.524  3.793  0.025 
 H2 #12     C5 #8       3.790   -0.025    0.025   -0.049   -1.116  3.793  0.025 
 H2 #12     C6 #9       3.401   -0.021    0.063   -0.084   11.225  3.633  0.027 
 H2 #12     H1 #11      2.339    0.049    0.182   -0.134    7.036  2.792  0.021 
 H3 #13     N1 #2       3.259   -0.034    0.023   -0.057  -23.212  3.146  0.036 
 H3 #13     N9 #5       2.626   -0.017    0.015   -0.033  -29.604  2.602  0.017 
 H3 #13     C5 #8       3.308   -0.030    0.045   -0.075   -2.870  3.403  0.031 
 H3 #13     H2 #12      2.411    0.019    0.129   -0.110    6.832  2.792  0.021 
 H7 #14     O6 #1       3.263   -0.036    0.039   -0.075   -8.569  3.280  0.036 
 H7 #14     N9 #5       3.285   -0.019    0.082   -0.101   -7.917  3.563  0.030 
 H7 #14     C4 #7       3.267    0.024    0.154   -0.130    6.575  3.793  0.025 
 H7 #14     C6 #9       3.095    0.040    0.196   -0.156   12.317  3.633  0.027 
 H8 #15     C4 #7       3.062   -0.008    0.117   -0.125   12.616  3.403  0.031 
 H8 #15     C5 #8       3.187   -0.024    0.072   -0.096   -1.787  3.403  0.031 
 H8 #15     H7 #14      2.573   -0.013    0.059   -0.072    3.845  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAXVAB

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           5
      PI PAIR ON SP2-N           6
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    O3 #4         7
 N1 #5        43    N2 #6        43    C1 #7        37    C2 #8        37
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13        3    C8 #14        1    H1 #15       28    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    O3 #4       O=CN
 N1 #5       NSO2   N2 #6       NSO2   C1 #7       CB     C2 #8       CB  
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      C=ON   C8 #14      CR     H1 #15      HNSO   H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.576    O1 #2     -0.650    O2 #3     -0.650    O3 #4     -0.570
 N1 #5     -0.757    N2 #6     -0.730    C1 #7      0.199    C2 #8     -0.150
 C3 #9     -0.150    C4 #10    -0.150    C5 #11    -0.150    C6 #12     0.086
 C7 #13     0.720    C8 #14     0.356    H1 #15     0.420    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -172.35653
 
 Bond Stretching          2.45251
 Angle Bending            4.74314
 Out-of-Plane Bending     0.12646
 Stretch-Bend             0.61200
 Bond Torsion
     Rotatable Bonds     -0.82119
     Ring Bonds          15.11612
     Total Torsion       14.29492
 Nonbonded
     vdW Repulsion       49.03070
     vdW Attraction     -24.89517
     Net vdW             24.13553
 Electrostatic         -218.72110
 
     RMS gradient =  3.28E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.443    1.450   -0.007     0.040    10.748
 S1 #1      O2 #3         18   32     0      1.443    1.450   -0.007     0.033    10.748
 S1 #1      N1 #5         18   43     0      1.673    1.710   -0.037     0.352     3.301
 S1 #1      N2 #6         18   43     0      1.667    1.710   -0.043     0.474     3.301
 O3 #4      C7 #13         7    3     0      1.225    1.222    0.003     0.011    12.950
 N1 #5      C1 #7         43   37     0      1.424    1.428   -0.004     0.004     4.764
 N1 #5      H1 #15        43   28     0      1.019    1.028   -0.009     0.033     6.265
 N2 #6      C7 #13        43    3     0      1.417    1.420   -0.003     0.004     4.928
 N2 #6      C8 #14        43    1     0      1.475    1.472    0.003     0.002     3.971
 C1 #7      C2 #8         37   37     0      1.398    1.374    0.024     0.227     5.573
 C1 #7      C6 #12        37   37     0      1.397    1.374    0.023     0.204     5.573
 C2 #8      C3 #9         37   37     0      1.396    1.374    0.022     0.191     5.573
 C2 #8      H2 #16        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #9      C4 #10        37   37     0      1.393    1.374    0.019     0.141     5.573
 C3 #9      H3 #17        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #10     C5 #11        37   37     0      1.395    1.374    0.021     0.175     5.573
 C4 #10     H4 #18        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #11     C6 #12        37   37     0      1.404    1.374    0.030     0.330     5.573
 C5 #11     H5 #19        37    5     0      1.089    1.084    0.005     0.009     5.306
 C6 #12     C7 #13        37    3     1      1.483    1.457    0.026     0.203     4.488
 C8 #14     H6 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #14     H7 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     H8 #22         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.4525


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.338    120.924      0.414      0.006      1.569
 O1   S1 #1      N1    32   18   43    0     106.554    108.548     -1.994      0.139      1.569
 O1   S1 #1      N2    32   18   43    0     110.255    108.548      1.707      0.099      1.569
 O2   S1 #1      N1    32   18   43    0     108.041    108.548     -0.507      0.009      1.569
 O2   S1 #1      N2    32   18   43    0     108.649    108.548      0.101      0.000      1.569
 N1   S1 #1      N2    43   18   43    0      99.809     99.905     -0.096      0.000      1.545
 S1   N1 #5      C1    18   43   37    0     114.926    112.132      2.794      0.199      1.185
 S1   N1 #5      H1    18   43   28    0     109.774    116.881     -7.107      0.730      0.628
 C1   N1 #5      H1    37   43   28    0     115.798    113.350      2.448      0.086      0.669
 S1   N2 #6      C7    18   43    3    0     120.352    121.488     -1.136      0.029      1.011
 S1   N2 #6      C8    18   43    1    0     114.471    115.011     -0.540      0.007      1.116
 C7   N2 #6      C8     3   43    1    0     119.714    121.050     -1.336      0.037      0.938
 N1   C1 #7      C2    43   37   37    0     118.253    117.860      0.393      0.003      1.013
 N1   C1 #7      C6    43   37   37    0     121.425    117.860      3.565      0.275      1.013
 C2   C1 #7      C6    37   37   37    0     119.819    119.977     -0.158      0.000      0.669
 C1   C2 #8      C3    37   37   37    0     120.217    119.977      0.240      0.001      0.669
 C1   C2 #8      H2    37   37    5    0     120.823    120.571      0.252      0.001      0.563
 C3   C2 #8      H2    37   37    5    0     118.960    120.571     -1.611      0.032      0.563
 C2   C3 #9      C4    37   37   37    0     120.068    119.977      0.091      0.000      0.669
 C2   C3 #9      H3    37   37    5    0     120.001    120.571     -0.570      0.004      0.563
 C4   C3 #9      H3    37   37    5    0     119.928    120.571     -0.643      0.005      0.563
 C3   C4 #10     C5    37   37   37    0     119.873    119.977     -0.104      0.000      0.669
 C3   C4 #10     H4    37   37    5    0     120.131    120.571     -0.440      0.002      0.563
 C5   C4 #10     H4    37   37    5    0     119.991    120.571     -0.580      0.004      0.563
 C4   C5 #11     C6    37   37   37    0     120.275    119.977      0.298      0.001      0.669
 C4   C5 #11     H5    37   37    5    0     119.353    120.571     -1.218      0.018      0.563
 C6   C5 #11     H5    37   37    5    0     120.370    120.571     -0.201      0.000      0.563
 C1   C6 #12     C5    37   37   37    0     119.647    119.977     -0.330      0.002      0.669
 C1   C6 #12     C7    37   37    3    1     121.459    114.475      6.984      0.812      0.798
 C5   C6 #12     C7    37   37    3    1     118.893    114.475      4.418      0.331      0.798
 O3   C7 #13     N2     7    3   43    0     121.585    124.549     -2.964      0.229      1.163
 O3   C7 #13     C6     7    3   37    1     120.086    119.968      0.118      0.000      0.734
 N2   C7 #13     C6    43    3   37    1     118.315    110.383      7.932      1.466      1.125
 N2   C8 #14     H6    43    1    5    0     110.177    109.083      1.094      0.018      0.692
 N2   C8 #14     H7    43    1    5    0     109.983    109.083      0.900      0.012      0.692
 N2   C8 #14     H8    43    1    5    0     111.927    109.083      2.844      0.120      0.692
 H6   C8 #14     H7     5    1    5    0     108.769    108.836     -0.067      0.000      0.516
 H6   C8 #14     H8     5    1    5    0     109.332    108.836      0.496      0.003      0.516
 H7   C8 #14     H8     5    1    5    0     106.543    108.836     -2.293      0.060      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.7431


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.338      0.414     -0.007     -0.003      0.404
 O2   S1 #1      O1    32   18   32    0     121.338      0.414     -0.007     -0.003      0.404
 O1   S1 #1      N1    32   18   43    0     106.554     -1.994     -0.007      0.014      0.384
 N1   S1 #1      O1    43   18   32    0     106.554     -1.994     -0.037      0.052      0.281
 O1   S1 #1      N2    32   18   43    0     110.255      1.707     -0.007     -0.012      0.384
 N2   S1 #1      O1    43   18   32    0     110.255      1.707     -0.043     -0.052      0.281
 O2   S1 #1      N1    32   18   43    0     108.041     -0.507     -0.007      0.003      0.384
 N1   S1 #1      O2    43   18   32    0     108.041     -0.507     -0.037      0.013      0.281
 O2   S1 #1      N2    32   18   43    0     108.649      0.101     -0.007     -0.001      0.384
 N2   S1 #1      O2    43   18   32    0     108.649      0.101     -0.043     -0.003      0.281
 N1   S1 #1      N2    43   18   43    0      99.809     -0.096     -0.037      0.004      0.428
 N2   S1 #1      N1    43   18   43    0      99.809     -0.096     -0.043      0.004      0.428
 S1   N1 #5      C1    18   43   37    0     114.926      2.794     -0.037     -0.130      0.500
 C1   N1 #5      S1    37   43   18    0     114.926      2.794     -0.004     -0.008      0.300
 S1   N1 #5      H1    18   43   28    0     109.774     -7.107     -0.037      0.232      0.350
 H1   N1 #5      S1    28   43   18    0     109.774     -7.107     -0.009      0.008      0.050
 C1   N1 #5      H1    37   43   28    0     115.798      2.448     -0.004     -0.007      0.300
 H1   N1 #5      C1    28   43   37    0     115.798      2.448     -0.009     -0.005      0.100
 S1   N2 #6      C7    18   43    3    0     120.352     -1.136     -0.043      0.061      0.500
 C7   N2 #6      S1     3   43   18    0     120.352     -1.136     -0.003      0.003      0.300
 S1   N2 #6      C8    18   43    1    0     114.471     -0.540     -0.043      0.029      0.500
 C8   N2 #6      S1     1   43   18    0     114.471     -0.540      0.003     -0.001      0.300
 C7   N2 #6      C8     3   43    1    0     119.714     -1.336     -0.003      0.003      0.300
 C8   N2 #6      C7     1   43    3    0     119.714     -1.336      0.003     -0.003      0.300
 N1   C1 #7      C2    43   37   37    0     118.253      0.393     -0.004     -0.001      0.300
 C2   C1 #7      N1    37   37   43    0     118.253      0.393      0.024      0.007      0.300
 N1   C1 #7      C6    43   37   37    0     121.425      3.565     -0.004     -0.010      0.300
 C6   C1 #7      N1    37   37   43    0     121.425      3.565      0.023      0.062      0.300
 C2   C1 #7      C6    37   37   37    0     119.819     -0.158      0.024      0.004     -0.411
 C6   C1 #7      C2    37   37   37    0     119.819     -0.158      0.023      0.004     -0.411
 C1   C2 #8      C3    37   37   37    0     120.217      0.240      0.024     -0.006     -0.411
 C3   C2 #8      C1    37   37   37    0     120.217      0.240      0.022     -0.006     -0.411
 C1   C2 #8      H2    37   37    5    0     120.823      0.252      0.024      0.004      0.250
 H2   C2 #8      C1     5   37   37    0     120.823      0.252      0.003      0.001      0.279
 C3   C2 #8      H2    37   37    5    0     118.960     -1.611      0.022     -0.023      0.250
 H2   C2 #8      C3     5   37   37    0     118.960     -1.611      0.003     -0.003      0.279
 C2   C3 #9      C4    37   37   37    0     120.068      0.091      0.022     -0.002     -0.411
 C4   C3 #9      C2    37   37   37    0     120.068      0.091      0.019     -0.002     -0.411
 C2   C3 #9      H3    37   37    5    0     120.001     -0.570      0.022     -0.008      0.250
 H3   C3 #9      C2     5   37   37    0     120.001     -0.570      0.004     -0.002      0.279
 C4   C3 #9      H3    37   37    5    0     119.928     -0.643      0.019     -0.008      0.250
 H3   C3 #9      C4     5   37   37    0     119.928     -0.643      0.004     -0.002      0.279
 C3   C4 #10     C5    37   37   37    0     119.873     -0.104      0.019      0.002     -0.411
 C5   C4 #10     C3    37   37   37    0     119.873     -0.104      0.021      0.002     -0.411
 C3   C4 #10     H4    37   37    5    0     120.131     -0.440      0.019     -0.005      0.250
 H4   C4 #10     C3     5   37   37    0     120.131     -0.440      0.004     -0.001      0.279
 C5   C4 #10     H4    37   37    5    0     119.991     -0.580      0.021     -0.008      0.250
 H4   C4 #10     C5     5   37   37    0     119.991     -0.580      0.004     -0.002      0.279
 C4   C5 #11     C6    37   37   37    0     120.275      0.298      0.021     -0.007     -0.411
 C6   C5 #11     C4    37   37   37    0     120.275      0.298      0.030     -0.009     -0.411
 C4   C5 #11     H5    37   37    5    0     119.353     -1.218      0.021     -0.016      0.250
 H5   C5 #11     C4     5   37   37    0     119.353     -1.218      0.005     -0.004      0.279
 C6   C5 #11     H5    37   37    5    0     120.370     -0.201      0.030     -0.004      0.250
 H5   C5 #11     C6     5   37   37    0     120.370     -0.201      0.005     -0.001      0.279
 C1   C6 #12     C5    37   37   37    0     119.647     -0.330      0.023      0.008     -0.411
 C5   C6 #12     C1    37   37   37    0     119.647     -0.330      0.030      0.010     -0.411
 C1   C6 #12     C7    37   37    3    1     121.459      6.984      0.023      0.088      0.217
 C7   C6 #12     C1     3   37   37    1     121.459      6.984      0.026      0.081      0.179
 C5   C6 #12     C7    37   37    3    1     118.893      4.418      0.030      0.071      0.217
 C7   C6 #12     C5     3   37   37    1     118.893      4.418      0.026      0.051      0.179
 O3   C7 #13     N2     7    3   43    0     121.585     -2.964      0.003     -0.008      0.300
 N2   C7 #13     O3    43    3    7    0     121.585     -2.964     -0.003      0.007      0.300
 O3   C7 #13     C6     7    3   37    2     120.086      0.118      0.003      0.001      0.707
 C6   C7 #13     O3    37    3    7    2     120.086      0.118      0.026      0.000      0.007
 N2   C7 #13     C6    43    3   37    1     118.315      7.932     -0.003     -0.019      0.300
 C6   C7 #13     N2    37    3   43    1     118.315      7.932      0.026      0.154      0.300
 N2   C8 #14     H6    43    1    5    0     110.177      1.094      0.003      0.002      0.300
 H6   C8 #14     N2     5    1   43    0     110.177      1.094      0.001      0.000      0.100
 N2   C8 #14     H7    43    1    5    0     109.983      0.900      0.003      0.002      0.300
 H7   C8 #14     N2     5    1   43    0     109.983      0.900      0.002      0.000      0.100
 N2   C8 #14     H8    43    1    5    0     111.927      2.844      0.003      0.006      0.300
 H8   C8 #14     N2     5    1   43    0     111.927      2.844      0.000      0.000      0.100
 H6   C8 #14     H7     5    1    5    0     108.769     -0.067      0.001      0.000      0.115
 H7   C8 #14     H6     5    1    5    0     108.769     -0.067      0.002      0.000      0.115
 H6   C8 #14     H8     5    1    5    0     109.332      0.496      0.001      0.000      0.115
 H8   C8 #14     H6     5    1    5    0     109.332      0.496      0.000      0.000      0.115
 H7   C8 #14     H8     5    1    5    0     106.543     -2.293      0.002     -0.001      0.115
 H8   C8 #14     H7     5    1    5    0     106.543     -2.293      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6120


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C1   H1 #15        18 43 37 28       -43.832       0.000      0.000
 S1   N1   H1   C1 #7         18 43 28 37        41.866       0.000      0.000
 C1   N1   H1   S1 #1         37 43 28 18       -44.231       0.000      0.000
 S1   N2   C7   C8 #14        18 43  3  1        23.655       0.000      0.000
 S1   N2   C8   C7 #13        18 43  1  3       -22.359       0.000      0.000
 C7   N2   C8   S1 #1          3 43  1 18        23.494       0.000      0.000
 N1   C1   C2   C6 #12        43 37 37 37        -6.951       0.037      0.035
 N1   C1   C6   C2 #8         43 37 37 37         7.176       0.040      0.035
 C2   C1   C6   N1 #5         37 37 37 43        -7.057       0.038      0.035
 C1   C2   C3   H2 #16        37 37 37  5        -0.195       0.000      0.015
 C1   C2   H2   C3 #9         37 37  5 37         0.197       0.000      0.015
 C3   C2   H2   C1 #7         37 37  5 37        -0.193       0.000      0.015
 C2   C3   C4   H3 #17        37 37 37  5         0.474       0.000      0.015
 C2   C3   H3   C4 #10        37 37  5 37        -0.474       0.000      0.015
 C4   C3   H3   C2 #8         37 37  5 37         0.473       0.000      0.015
 C3   C4   C5   H4 #18        37 37 37  5         0.738       0.000      0.015
 C3   C4   H4   C5 #11        37 37  5 37        -0.740       0.000      0.015
 C5   C4   H4   C3 #9         37 37  5 37         0.738       0.000      0.015
 C4   C5   C6   H5 #19        37 37 37  5         0.488       0.000      0.015
 C4   C5   H5   C6 #12        37 37  5 37        -0.484       0.000      0.015
 C6   C5   H5   C4 #10        37 37  5 37         0.489       0.000      0.015
 C1   C6   C5   C7 #13        37 37 37  3        -0.275       0.000      0.027
 C1   C6   C7   C5 #11        37 37  3 37         0.280       0.000      0.027
 C5   C6   C7   C1 #7         37 37  3 37        -0.273       0.000      0.027
 O3   C7   N2   C6 #12         7  3 43 37        -1.192       0.004      0.116
 O3   C7   C6   N2 #6          7  3 37 43         1.174       0.004      0.116
 N2   C7   C6   O3 #4         43  3 37  7        -1.154       0.003      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1265


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      C1 #7      C2       18  43  37  37     0     150.536     1.565   0.372   2.284   2.034
 S1   N1 #5      C1 #7      C6       18  43  37  37     0     -37.617     1.806   0.372   2.284   2.034
 S1   N2 #6      C7 #13     O3       18  43   3   7     0    -161.170     0.478  -0.880   5.091  -0.129
 S1   N2 #6      C7 #13     C6       18  43   3  37     2      20.184     0.814  -0.701   4.871   1.225
 S1   N2 #6      C8 #14     H6       18  43   1   5     0      81.387    -0.692   0.357  -0.918   0.000
 S1   N2 #6      C8 #14     H7       18  43   1   5     0    -158.720    -0.109   0.357  -0.918   0.000
 S1   N2 #6      C8 #14     H8       18  43   1   5     0     -40.492    -0.073   0.357  -0.918   0.000
 O1   S1 #1      N1 #5      C1       32  18  43  37     0     167.357     0.216   0.812   1.513   1.266
 O1   S1 #1      N1 #5      H1       32  18  43  28     0     -60.029     0.653   0.528   0.342   0.000
 O1   S1 #1      N2 #6      C7       32  18  43   3     0    -157.234     0.063   0.653   0.254   0.000
 O1   S1 #1      N2 #6      C8       32  18  43   1     0      48.923     2.283   1.588   1.499   1.410
 O2   S1 #1      N1 #5      C1       32  18  43  37     0     -60.773     1.757   0.812   1.513   1.266
 O2   S1 #1      N1 #5      H1       32  18  43  28     0      71.840     0.655   0.528   0.342   0.000
 O2   S1 #1      N2 #6      C7       32  18  43   3     0      67.562     0.668   0.653   0.254   0.000
 O2   S1 #1      N2 #6      C8       32  18  43   1     0     -86.281     2.907   1.588   1.499   1.410
 O3   C7 #13     N2 #6      C8        7   3  43   1     0      -8.684     0.103   0.000   4.500   0.000
 O3   C7 #13     C6 #12     C1        7   3  37  37     1    -173.402     0.030   0.000   2.256   0.000
 O3   C7 #13     C6 #12     C5        7   3  37  37     1       6.278     0.027   0.000   2.256   0.000
 N1   S1 #1      N2 #6      C7       43  18  43   3     0     -45.396     0.049   0.000   0.000   0.350
 N1   S1 #1      N2 #6      C8       43  18  43   1     0     160.761     0.082   0.000   0.000   0.350
 N1   C1 #7      C2 #8      C3       43  37  37  37     0     175.629     0.041   0.000   7.000   0.000
 N1   C1 #7      C2 #8      H2       43  37  37   5     0      -4.598     0.045   0.000   7.000   0.000
 N1   C1 #7      C6 #12     C5       43  37  37  37     0    -175.273     0.048   0.000   7.000   0.000
 N1   C1 #7      C6 #12     C7       43  37  37   3     0       4.405     0.041   0.000   7.000   0.000
 N2   S1 #1      N1 #5      C1       43  18  43  37     0      52.655     0.013   0.000   0.000   0.350
 N2   S1 #1      N1 #5      H1       43  18  43  28     0    -174.732     0.033   3.011  -1.405   2.038
 N2   C7 #13     C6 #12     C1       43   3  37  37     1       5.265    -1.034  -0.241   3.385  -0.838
 N2   C7 #13     C6 #12     C5       43   3  37  37     1    -175.055     0.011  -0.241   3.385  -0.838
 C1   C2 #8      C3 #9      C4       37  37  37  37     0      -1.545     0.005   0.000   7.000   0.000
 C1   C2 #8      C3 #9      H3       37  37  37   5     0     179.002     0.002   0.000   7.000   0.000
 C1   C6 #12     C5 #11     C4       37  37  37  37     0       1.385     0.004   0.000   7.000   0.000
 C1   C6 #12     C5 #11     H5       37  37  37   5     0    -179.181     0.001   0.000   7.000   0.000
 C2   C1 #7      N1 #5      H1       37  37  43  28     0      20.818     1.317   0.000   1.694   1.508
 C2   C1 #7      C6 #12     C5       37  37  37  37     0      -3.551     0.027   0.000   7.000   0.000
 C2   C1 #7      C6 #12     C7       37  37  37   3     0     176.126     0.032   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C5       37  37  37  37     0      -0.638     0.001   0.000   7.000   0.000
 C2   C3 #9      C4 #10     H4       37  37  37   5     0    -179.785     0.000   0.000   7.000   0.000
 C3   C2 #8      C1 #7      C6       37  37  37  37     0       3.647     0.028   0.000   7.000   0.000
 C3   C4 #10     C5 #11     C6       37  37  37  37     0       0.715     0.001   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H5       37  37  37   5     0    -178.725     0.003   0.000   7.000   0.000
 C4   C3 #9      C2 #8      H2       37  37  37   5     0     178.678     0.004   0.000   7.000   0.000
 C4   C5 #11     C6 #12     C7       37  37  37   3     0    -178.301     0.006   0.000   7.000   0.000
 C5   C4 #10     C3 #9      H3       37  37  37   5     0     178.815     0.003   0.000   7.000   0.000
 C6   C1 #7      N1 #5      H1       37  37  43  28     0    -167.334     0.241   0.000   1.694   1.508
 C6   C1 #7      C2 #8      H2       37  37  37   5     0    -176.580     0.025   0.000   7.000   0.000
 C6   C5 #11     C4 #10     H4       37  37  37   5     0     179.863     0.000   0.000   7.000   0.000
 C6   C7 #13     N2 #6      C8       37   3  43   1     2     172.670     0.059   0.000   3.600   0.000
 C7   N2 #6      C8 #14     H6        3  43   1   5     0     -72.636     0.016   0.000   0.000   0.150
 C7   N2 #6      C8 #14     H7        3  43   1   5     0      47.257     0.016   0.000   0.000   0.150
 C7   N2 #6      C8 #14     H8        3  43   1   5     0     165.485     0.021   0.000   0.000   0.150
 C7   C6 #12     C5 #11     H5        3  37  37   5     0       1.133     0.003   0.000   7.000   0.000
 H2   C2 #8      C3 #9      H3        5  37  37   5     0      -0.774     0.001   0.000   7.000   0.000
 H3   C3 #9      C4 #10     H4        5  37  37   5     0      -0.332     0.000   0.000   7.000   0.000
 H4   C4 #10     C5 #11     H5        5  37  37   5     0       0.423     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    14.2949


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -195.407    24.136    49.031   -24.895  -218.721    -0.821

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      S1 #1       3.797   -0.130    0.125   -0.254  -58.153  3.784  0.130 
 N1 #5      O3 #4       4.133   -0.052    0.018   -0.070   34.255  3.717  0.070 
 C1 #7      O1 #2       3.778   -0.059    0.115   -0.174   -8.416  3.955  0.064 
 C1 #7      O2 #3       3.037    0.728    1.441   -0.713  -10.437  3.955  0.064 
 C1 #7      O3 #4       3.611   -0.038    0.168   -0.206   -7.716  3.916  0.061 
 C1 #7      N2 #6       2.887    1.994    3.215   -1.221  -12.320  4.055  0.068 
 C2 #8      S1 #1       3.856   -0.109    0.290   -0.399  -15.075  4.100  0.133 
 C2 #8      O2 #3       4.089   -0.062    0.042   -0.103    7.823  3.955  0.064 
 C2 #8      N2 #6       4.285   -0.061    0.033   -0.095    8.388  4.055  0.068 
 C3 #9      N1 #5       3.708   -0.035    0.208   -0.243    7.525  4.055  0.068 
 C4 #10     O3 #4       4.176   -0.053    0.027   -0.080    6.719  3.916  0.061 
 C4 #10     N1 #5       4.219   -0.064    0.041   -0.105    8.832  4.055  0.068 
 C4 #10     C1 #7       2.798    3.912    5.750   -1.837   -2.610  4.193  0.068 
 C5 #11     S1 #1       4.380   -0.116    0.057   -0.173  -17.722  4.100  0.133 
 C5 #11     O2 #3       4.526   -0.042    0.011   -0.053    7.075  3.955  0.064 
 C5 #11     O3 #4       2.783    1.820    2.925   -1.105    7.516  3.916  0.061 
 C5 #11     N1 #5       3.735   -0.042    0.190   -0.232    7.471  4.055  0.068 
 C5 #11     N2 #6       3.761   -0.047    0.175   -0.222    7.156  4.055  0.068 
 C5 #11     C2 #8       2.788    4.058    5.940   -1.882    1.975  4.193  0.068 
 C6 #12     S1 #1       3.004    2.793    4.788   -1.995   11.078  4.100  0.133 
 C6 #12     O1 #2       4.293   -0.053    0.022   -0.075   -4.284  3.955  0.064 
 C6 #12     O2 #3       3.353    0.109    0.485   -0.377   -5.467  3.955  0.064 
 C6 #12     C3 #9       2.797    3.931    5.774   -1.843   -1.131  4.193  0.068 
 C7 #13     O1 #2       3.833   -0.068    0.066   -0.134  -30.025  3.823  0.068 
 C7 #13     O2 #3       3.191    0.173    0.615   -0.442  -35.971  3.823  0.068 
 C7 #13     N1 #5       2.916    1.283    2.258   -0.975  -45.780  3.938  0.070 
 C7 #13     C2 #8       3.788   -0.044    0.178   -0.223   -7.009  4.095  0.067 
 C7 #13     C3 #9       4.279   -0.062    0.038   -0.100   -8.286  4.095  0.067 
 C7 #13     C4 #10      3.773   -0.041    0.187   -0.228   -7.036  4.095  0.067 
 C8 #14     O1 #2       2.994    0.518    1.161   -0.643  -18.919  3.795  0.069 
 C8 #14     O2 #3       3.308    0.039    0.377   -0.338  -17.150  3.795  0.069 
 C8 #14     O3 #4       2.805    1.060    1.927   -0.867  -17.685  3.747  0.067 
 C8 #14     N1 #5       3.907   -0.070    0.071   -0.141  -16.946  3.914  0.070 
 C8 #14     C1 #7       4.359   -0.058    0.028   -0.086    5.331  4.075  0.067 
 C8 #14     C6 #12      3.846   -0.056    0.138   -0.194    1.960  4.075  0.067 
 H1 #15     C2 #8       2.578    0.426    0.804   -0.378   -5.970  3.403  0.031 
 H1 #15     C6 #12      3.338   -0.031    0.040   -0.071    2.662  3.403  0.031 
 H2 #16     N1 #5       2.651    0.515    0.918   -0.403  -10.472  3.563  0.030 
 H2 #16     C4 #10      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #16     C5 #11      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H2 #16     C6 #12      3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H2 #16     H1 #15      2.380    0.030    0.150   -0.120    8.610  2.792  0.021 
 H3 #17     C1 #7       3.408   -0.005    0.093   -0.099    2.150  3.793  0.025 
 H3 #17     C5 #11      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H3 #17     C6 #12      3.885   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H3 #17     H2 #16      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H4 #18     C1 #7       3.886   -0.024    0.018   -0.042    2.518  3.793  0.025 
 H4 #18     C2 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #18     C6 #12      3.413   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H4 #18     H3 #17      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H5 #19     O3 #4       2.485    0.492    0.929   -0.437  -11.200  3.280  0.036 
 H5 #19     C1 #7       3.411   -0.006    0.092   -0.098    2.148  3.793  0.025 
 H5 #19     C2 #8       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5 #19     C3 #9       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #19     C7 #13      2.695    0.494    0.874   -0.380    9.802  3.633  0.027 
 H5 #19     H4 #18      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H6 #20     S1 #1       3.059    0.119    0.457   -0.338    0.000  3.643  0.054 
 H6 #20     O1 #2       3.562   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H6 #20     O2 #3       3.237   -0.032    0.057   -0.089    0.000  3.368  0.034 
 H6 #20     O3 #4       3.029   -0.023    0.098   -0.122    0.000  3.280  0.036 
 H6 #20     C7 #13      2.888    0.182    0.426   -0.243    0.000  3.633  0.027 
 H7 #21     S1 #1       3.567   -0.054    0.071   -0.125    0.000  3.643  0.054 
 H7 #21     O3 #4       2.610    0.235    0.553   -0.318    0.000  3.280  0.036 
 H7 #21     C7 #13      2.714    0.452    0.815   -0.363    0.000  3.633  0.027 
 H8 #22     S1 #1       2.760    0.740    1.395   -0.655    0.000  3.643  0.054 
 H8 #22     O1 #2       2.545    0.485    0.907   -0.423    0.000  3.368  0.034 
 H8 #22     O2 #3       3.570   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H8 #22     C7 #13      3.412   -0.022    0.061   -0.083    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAXVEF

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         1    C8 #8         1
 C9 #9         1    C10 #10       1    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H71 #16       5
 H72 #17       5    H81 #18       5    H82 #19       5    H91 #20       5
 H92 #21       5    H101 #22      5    H102 #23      5    H103 #24      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     C10 #10     CR     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H71 #16     HC  
 H72 #17     HC     H81 #18     HC     H82 #19     HC     H91 #20     HC  
 H92 #21     HC     H101 #22    HC     H102 #23    HC     H103 #24    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.210    C2 #2      0.211    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6      0.211    C7 #7      0.488    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    H2 #11     0.150    H3 #12     0.150
 H4 #13     0.150    H5 #14     0.150    H6 #15     0.150    H71 #16    0.000
 H72 #17    0.000    H81 #18    0.000    H82 #19    0.000    H91 #20    0.000
 H92 #21    0.000    H101 #22   0.000    H102 #23   0.000    H103 #24   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H71 #16    0.000
 H72 #17    0.000    H81 #18    0.000    H82 #19    0.000    H91 #20    0.000
 H92 #21    0.000    H101 #22   0.000    H102 #23   0.000    H103 #24   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.51885
 
 Bond Stretching          1.81999
 Angle Bending            2.13270
 Out-of-Plane Bending     0.00352
 Stretch-Bend             0.54821
 Bond Torsion
     Rotatable Bonds     -7.30520
     Ring Bonds           0.01137
     Total Torsion       -7.29383
 Nonbonded
     vdW Repulsion       39.15078
     vdW Attraction     -20.10736
     Net vdW             19.04342
 Electrostatic           26.26482
 
     RMS gradient =  3.02E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         58   37     0      1.355    1.326    0.029     0.414     7.432
 N1 #1      C6 #6         58   37     0      1.354    1.326    0.028     0.407     7.432
 N1 #1      C7 #7         58    1     0      1.483    1.451    0.032     0.308     4.329
 C2 #2      C3 #3         37   37     0      1.390    1.374    0.016     0.097     5.573
 C2 #2      H2 #11        37    5     0      1.086    1.084    0.002     0.002     5.306
 C3 #3      C4 #4         37   37     0      1.388    1.374    0.014     0.081     5.573
 C3 #3      H3 #12        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #4      C5 #5         37   37     0      1.388    1.374    0.014     0.082     5.573
 C4 #4      H4 #13        37    5     0      1.089    1.084    0.005     0.011     5.306
 C5 #5      C6 #6         37   37     0      1.390    1.374    0.016     0.099     5.573
 C5 #5      H5 #14        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #6      H6 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C7 #7      C8 #8          1    1     0      1.526    1.508    0.018     0.097     4.258
 C7 #7      H71 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #7      H72 #17        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      C9 #9          1    1     0      1.529    1.508    0.021     0.135     4.258
 C8 #8      H81 #18        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #8      H82 #19        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #9      C10 #10        1    1     0      1.521    1.508    0.013     0.051     4.258
 C9 #9      H91 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #9      H92 #21        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #10    H101 #22       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H102 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H103 #24       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8200


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   58   37    0     120.522    122.710     -2.188      0.106      0.996
 C2   N1 #1      C7    37   58    1    0     119.582    119.236      0.346      0.003      1.003
 C6   N1 #1      C7    37   58    1    0     119.877    119.236      0.641      0.009      1.003
 N1   C2 #2      C3    58   37   37    0     120.679    120.052      0.627      0.009      1.014
 N1   C2 #2      H2    58   37    5    0     117.643    113.316      4.327      0.278      0.699
 C3   C2 #2      H2    37   37    5    0     121.677    120.571      1.106      0.015      0.563
 C2   C3 #3      C4    37   37   37    0     119.376    119.977     -0.601      0.005      0.669
 C2   C3 #3      H3    37   37    5    0     120.374    120.571     -0.197      0.000      0.563
 C4   C3 #3      H3    37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C3   C4 #4      C5    37   37   37    0     119.370    119.977     -0.607      0.005      0.669
 C3   C4 #4      H4    37   37    5    0     120.316    120.571     -0.255      0.001      0.563
 C5   C4 #4      H4    37   37    5    0     120.314    120.571     -0.257      0.001      0.563
 C4   C5 #5      C6    37   37   37    0     119.400    119.977     -0.577      0.005      0.669
 C4   C5 #5      H5    37   37    5    0     120.240    120.571     -0.331      0.001      0.563
 C6   C5 #5      H5    37   37    5    0     120.360    120.571     -0.211      0.001      0.563
 N1   C6 #6      C5    58   37   37    0     120.648    120.052      0.596      0.008      1.014
 N1   C6 #6      H6    58   37    5    0     117.806    113.316      4.490      0.299      0.699
 C5   C6 #6      H6    37   37    5    0     121.545    120.571      0.974      0.012      0.563
 N1   C7 #7      C8    58    1    1    0     110.942    106.327      4.615      0.533      1.179
 N1   C7 #7      H71   58    1    5    0     106.815    105.481      1.334      0.029      0.750
 N1   C7 #7      H72   58    1    5    0     108.739    105.481      3.258      0.171      0.750
 C8   C7 #7      H71    1    1    5    0     110.847    110.549      0.298      0.001      0.636
 C8   C7 #7      H72    1    1    5    0     111.711    110.549      1.162      0.019      0.636
 H71  C7 #7      H72    5    1    5    0     107.598    108.836     -1.238      0.017      0.516
 C7   C8 #8      C9     1    1    1    0     113.116    109.608      3.508      0.224      0.851
 C7   C8 #8      H81    1    1    5    0     110.232    110.549     -0.317      0.001      0.636
 C7   C8 #8      H82    1    1    5    0     108.093    110.549     -2.456      0.086      0.636
 C9   C8 #8      H81    1    1    5    0     109.439    110.549     -1.110      0.017      0.636
 C9   C8 #8      H82    1    1    5    0     108.963    110.549     -1.586      0.035      0.636
 H81  C8 #8      H82    5    1    5    0     106.784    108.836     -2.052      0.048      0.516
 C8   C9 #9      C10    1    1    1    0     111.390    109.608      1.782      0.058      0.851
 C8   C9 #9      H91    1    1    5    0     109.927    110.549     -0.622      0.005      0.636
 C8   C9 #9      H92    1    1    5    0     110.258    110.549     -0.291      0.001      0.636
 C10  C9 #9      H91    1    1    5    0     109.124    110.549     -1.425      0.029      0.636
 C10  C9 #9      H92    1    1    5    0     108.643    110.549     -1.906      0.051      0.636
 H91  C9 #9      H92    5    1    5    0     107.400    108.836     -1.436      0.024      0.516
 C9   C10 #10    H101   1    1    5    0     110.250    110.549     -0.299      0.001      0.636
 C9   C10 #10    H102   1    1    5    0     111.023    110.549      0.474      0.003      0.636
 C9   C10 #10    H103   1    1    5    0     110.986    110.549      0.437      0.003      0.636
 H101 C10 #10    H102   5    1    5    0     108.062    108.836     -0.774      0.007      0.516
 H101 C10 #10    H103   5    1    5    0     108.091    108.836     -0.745      0.006      0.516
 H102 C10 #10    H103   5    1    5    0     108.324    108.836     -0.512      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.1327


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   58   37    0     120.522     -2.188      0.029     -0.047      0.300
 C6   N1 #1      C2    37   58   37    0     120.522     -2.188      0.028     -0.047      0.300
 C2   N1 #1      C7    37   58    1    0     119.582      0.346      0.029      0.007      0.300
 C7   N1 #1      C2     1   58   37    0     119.582      0.346      0.032      0.008      0.300
 C6   N1 #1      C7    37   58    1    0     119.877      0.641      0.028      0.014      0.300
 C7   N1 #1      C6     1   58   37    0     119.877      0.641      0.032      0.016      0.300
 N1   C2 #2      C3    58   37   37    0     120.679      0.627      0.029      0.014      0.300
 C3   C2 #2      N1    37   37   58    0     120.679      0.627      0.016      0.007      0.300
 N1   C2 #2      H2    58   37    5    0     117.643      4.327      0.029      0.093      0.300
 H2   C2 #2      N1     5   37   58    0     117.643      4.327      0.002      0.003      0.100
 C3   C2 #2      H2    37   37    5    0     121.677      1.106      0.016      0.011      0.250
 H2   C2 #2      C3     5   37   37    0     121.677      1.106      0.002      0.002      0.279
 C2   C3 #3      C4    37   37   37    0     119.376     -0.601      0.016      0.010     -0.411
 C4   C3 #3      C2    37   37   37    0     119.376     -0.601      0.014      0.009     -0.411
 C2   C3 #3      H3    37   37    5    0     120.374     -0.197      0.016     -0.002      0.250
 H3   C3 #3      C2     5   37   37    0     120.374     -0.197      0.004     -0.001      0.279
 C4   C3 #3      H3    37   37    5    0     120.250     -0.321      0.014     -0.003      0.250
 H3   C3 #3      C4     5   37   37    0     120.250     -0.321      0.004     -0.001      0.279
 C3   C4 #4      C5    37   37   37    0     119.370     -0.607      0.014      0.009     -0.411
 C5   C4 #4      C3    37   37   37    0     119.370     -0.607      0.014      0.009     -0.411
 C3   C4 #4      H4    37   37    5    0     120.316     -0.255      0.014     -0.002      0.250
 H4   C4 #4      C3     5   37   37    0     120.316     -0.255      0.005     -0.001      0.279
 C5   C4 #4      H4    37   37    5    0     120.314     -0.257      0.014     -0.002      0.250
 H4   C4 #4      C5     5   37   37    0     120.314     -0.257      0.005     -0.001      0.279
 C4   C5 #5      C6    37   37   37    0     119.400     -0.577      0.014      0.009     -0.411
 C6   C5 #5      C4    37   37   37    0     119.400     -0.577      0.016      0.010     -0.411
 C4   C5 #5      H5    37   37    5    0     120.240     -0.331      0.014     -0.003      0.250
 H5   C5 #5      C4     5   37   37    0     120.240     -0.331      0.004     -0.001      0.279
 C6   C5 #5      H5    37   37    5    0     120.360     -0.211      0.016     -0.002      0.250
 H5   C5 #5      C6     5   37   37    0     120.360     -0.211      0.004     -0.001      0.279
 N1   C6 #6      C5    58   37   37    0     120.648      0.596      0.028      0.013      0.300
 C5   C6 #6      N1    37   37   58    0     120.648      0.596      0.016      0.007      0.300
 N1   C6 #6      H6    58   37    5    0     117.806      4.490      0.028      0.096      0.300
 H6   C6 #6      N1     5   37   58    0     117.806      4.490      0.002      0.003      0.100
 C5   C6 #6      H6    37   37    5    0     121.545      0.974      0.016      0.010      0.250
 H6   C6 #6      C5     5   37   37    0     121.545      0.974      0.002      0.002      0.279
 N1   C7 #7      C8    58    1    1    0     110.942      4.615      0.032      0.113      0.300
 C8   C7 #7      N1     1    1   58    0     110.942      4.615      0.018      0.063      0.300
 N1   C7 #7      H71   58    1    5    0     106.815      1.334      0.032      0.033      0.300
 H71  C7 #7      N1     5    1   58    0     106.815      1.334      0.003      0.001      0.100
 N1   C7 #7      H72   58    1    5    0     108.739      3.258      0.032      0.080      0.300
 H72  C7 #7      N1     5    1   58    0     108.739      3.258      0.002      0.002      0.100
 C8   C7 #7      H71    1    1    5    0     110.847      0.298      0.018      0.003      0.227
 H71  C7 #7      C8     5    1    1    0     110.847      0.298      0.003      0.000      0.070
 C8   C7 #7      H72    1    1    5    0     111.711      1.162      0.018      0.012      0.227
 H72  C7 #7      C8     5    1    1    0     111.711      1.162      0.002      0.000      0.070
 H71  C7 #7      H72    5    1    5    0     107.598     -1.238      0.003     -0.001      0.115
 H72  C7 #7      H71    5    1    5    0     107.598     -1.238      0.002     -0.001      0.115
 C7   C8 #8      C9     1    1    1    0     113.116      3.508      0.018      0.033      0.206
 C9   C8 #8      C7     1    1    1    0     113.116      3.508      0.021      0.039      0.206
 C7   C8 #8      H81    1    1    5    0     110.232     -0.317      0.018     -0.003      0.227
 H81  C8 #8      C7     5    1    1    0     110.232     -0.317      0.003      0.000      0.070
 C7   C8 #8      H82    1    1    5    0     108.093     -2.456      0.018     -0.025      0.227
 H82  C8 #8      C7     5    1    1    0     108.093     -2.456      0.004     -0.002      0.070
 C9   C8 #8      H81    1    1    5    0     109.439     -1.110      0.021     -0.014      0.227
 H81  C8 #8      C9     5    1    1    0     109.439     -1.110      0.003     -0.001      0.070
 C9   C8 #8      H82    1    1    5    0     108.963     -1.586      0.021     -0.019      0.227
 H82  C8 #8      C9     5    1    1    0     108.963     -1.586      0.004     -0.001      0.070
 H81  C8 #8      H82    5    1    5    0     106.784     -2.052      0.003     -0.002      0.115
 H82  C8 #8      H81    5    1    5    0     106.784     -2.052      0.004     -0.002      0.115
 C8   C9 #9      C10    1    1    1    0     111.390      1.782      0.021      0.020      0.206
 C10  C9 #9      C8     1    1    1    0     111.390      1.782      0.013      0.012      0.206
 C8   C9 #9      H91    1    1    5    0     109.927     -0.622      0.021     -0.008      0.227
 H91  C9 #9      C8     5    1    1    0     109.927     -0.622      0.003      0.000      0.070
 C8   C9 #9      H92    1    1    5    0     110.258     -0.291      0.021     -0.004      0.227
 H92  C9 #9      C8     5    1    1    0     110.258     -0.291      0.002      0.000      0.070
 C10  C9 #9      H91    1    1    5    0     109.124     -1.425      0.013     -0.011      0.227
 H91  C9 #9      C10    5    1    1    0     109.124     -1.425      0.003     -0.001      0.070
 C10  C9 #9      H92    1    1    5    0     108.643     -1.906      0.013     -0.014      0.227
 H92  C9 #9      C10    5    1    1    0     108.643     -1.906      0.002     -0.001      0.070
 H91  C9 #9      H92    5    1    5    0     107.400     -1.436      0.003     -0.001      0.115
 H92  C9 #9      H91    5    1    5    0     107.400     -1.436      0.002     -0.001      0.115
 C9   C10 #10    H101   1    1    5    0     110.250     -0.299      0.013     -0.002      0.227
 H101 C10 #10    C9     5    1    1    0     110.250     -0.299      0.002      0.000      0.070
 C9   C10 #10    H102   1    1    5    0     111.023      0.474      0.013      0.004      0.227
 H102 C10 #10    C9     5    1    1    0     111.023      0.474      0.002      0.000      0.070
 C9   C10 #10    H103   1    1    5    0     110.986      0.437      0.013      0.003      0.227
 H103 C10 #10    C9     5    1    1    0     110.986      0.437      0.002      0.000      0.070
 H101 C10 #10    H102   5    1    5    0     108.062     -0.774      0.002      0.000      0.115
 H102 C10 #10    H101   5    1    5    0     108.062     -0.774      0.002      0.000      0.115
 H101 C10 #10    H103   5    1    5    0     108.091     -0.745      0.002      0.000      0.115
 H103 C10 #10    H101   5    1    5    0     108.091     -0.745      0.002      0.000      0.115
 H102 C10 #10    H103   5    1    5    0     108.324     -0.512      0.002      0.000      0.115
 H103 C10 #10    H102   5    1    5    0     108.324     -0.512      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5482


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   C7 #7         37 58 37  1        -1.404       0.001      0.025
 C2   N1   C7   C6 #6         37 58  1 37         1.391       0.001      0.025
 C6   N1   C7   C2 #2         37 58  1 37        -1.395       0.001      0.025
 N1   C2   C3   H2 #11        58 37 37  5        -0.095       0.000      0.035
 N1   C2   H2   C3 #3         58 37  5 37         0.092       0.000      0.035
 C3   C2   H2   N1 #1         37 37  5 58        -0.096       0.000      0.035
 C2   C3   C4   H3 #12        37 37 37  5         0.079       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37        -0.079       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37         0.079       0.000      0.015
 C3   C4   C5   H4 #13        37 37 37  5         0.115       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37        -0.116       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.116       0.000      0.015
 C4   C5   C6   H5 #14        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 N1   C6   C5   H6 #15        58 37 37  5         0.344       0.000      0.035
 N1   C6   H6   C5 #5         58 37  5 37        -0.334       0.000      0.035
 C5   C6   H6   N1 #1         37 37  5 58         0.347       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0035


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4       58  37  37  37     0      -0.339     0.000   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H3       58  37  37   5     0     179.752     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      C4       58  37  37  37     0       0.344     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      H5       58  37  37   5     0    -179.684     0.000   0.000   7.000   0.000
 N1   C7 #7      C8 #8      C9       58   1   1   1     0      67.383     0.011   0.000   0.000   0.300
 N1   C7 #7      C8 #8      H81      58   1   1   5     0     -55.504     0.004   0.000   0.000   0.300
 N1   C7 #7      C8 #8      H82      58   1   1   5     0    -171.875     0.013   0.000   0.000   0.300
 C2   N1 #1      C6 #6      C5       37  58  37  37     0      -0.816     0.001   0.000   6.000   0.000
 C2   N1 #1      C6 #6      H6       37  58  37   5     0     179.573     0.000   0.000   6.000   0.000
 C2   N1 #1      C7 #7      C8       37  58   1   1     0      78.100     0.000   0.000   0.000   0.000
 C2   N1 #1      C7 #7      H71      37  58   1   5     0     -42.812     0.000   0.000   0.000   0.000
 C2   N1 #1      C7 #7      H72      37  58   1   5     0    -158.664     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.125     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       37  37  37   5     0    -179.992     0.000   0.000   7.000   0.000
 C3   C2 #2      N1 #1      C6       37  37  58  37     0       0.813     0.001   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C7       37  37  58   1     0     179.199     0.001   0.000   6.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.123     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -179.849     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H2       37  37  37   5     0     179.772     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0     179.784     0.000   0.000   7.000   0.000
 C5   C6 #6      N1 #1      C7       37  37  58   1     0    -179.196     0.001   0.000   6.000   0.000
 C6   N1 #1      C2 #2      H2       37  58  37   5     0    -179.294     0.001   0.000   6.000   0.000
 C6   N1 #1      C7 #7      C8       37  58   1   1     0    -103.504     0.000   0.000   0.000   0.000
 C6   N1 #1      C7 #7      H71      37  58   1   5     0     135.584     0.000   0.000   0.000   0.000
 C6   N1 #1      C7 #7      H72      37  58   1   5     0      19.732     0.000   0.000   0.000   0.000
 C6   C5 #5      C4 #4      H4       37  37  37   5     0     179.989     0.000   0.000   7.000   0.000
 C7   N1 #1      C2 #2      H2        1  58  37   5     0      -0.908     0.002   0.000   6.000   0.000
 C7   N1 #1      C6 #6      H6        1  58  37   5     0       1.193     0.003   0.000   6.000   0.000
 C7   C8 #8      C9 #9      C10       1   1   1   1     0     175.706     0.008   0.103   0.681   0.332
 C7   C8 #8      C9 #9      H91       1   1   1   5     0      54.625     0.091   0.639  -0.630   0.264
 C7   C8 #8      C9 #9      H92       1   1   1   5     0     -63.596    -0.041   0.639  -0.630   0.264
 C8   C9 #9      C10 #10    H101      1   1   1   5     0     179.806     0.000   0.639  -0.630   0.264
 C8   C9 #9      C10 #10    H102      1   1   1   5     0     -60.471     0.000   0.639  -0.630   0.264
 C8   C9 #9      C10 #10    H103      1   1   1   5     0      60.070     0.006   0.639  -0.630   0.264
 C9   C8 #8      C7 #7      H71       1   1   1   5     0    -174.116     0.001   0.639  -0.630   0.264
 C9   C8 #8      C7 #7      H72       1   1   1   5     0     -54.126     0.099   0.639  -0.630   0.264
 C10  C9 #9      C8 #8      H81       1   1   1   5     0     -60.968    -0.007   0.639  -0.630   0.264
 C10  C9 #9      C8 #8      H82       1   1   1   5     0      55.459     0.077   0.639  -0.630   0.264
 H2   C2 #2      C3 #3      H3        5  37  37   5     0      -0.137     0.000   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  37  37   5     0      -0.082     0.000   0.000   7.000   0.000
 H4   C4 #4      C5 #5      H5        5  37  37   5     0       0.017     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.088     0.000   0.000   7.000   0.000
 H71  C7 #7      C8 #8      H81       5   1   1   5     0      62.997    -0.892   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H82       5   1   1   5     0     -53.374    -0.657   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H81       5   1   1   5     0    -177.013    -0.002   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H82       5   1   1   5     0      66.616    -0.960   0.284  -1.386   0.314
 H81  C8 #8      C9 #9      H91       5   1   1   5     0     177.950    -0.001   0.284  -1.386   0.314
 H81  C8 #8      C9 #9      H92       5   1   1   5     0      59.730    -0.820   0.284  -1.386   0.314
 H82  C8 #8      C9 #9      H91       5   1   1   5     0     -65.623    -0.943   0.284  -1.386   0.314
 H82  C8 #8      C9 #9      H92       5   1   1   5     0     176.157    -0.003   0.284  -1.386   0.314
 H91  C9 #9      C10 #10    H101      5   1   1   5     0     -58.645    -0.794   0.284  -1.386   0.314
 H91  C9 #9      C10 #10    H102      5   1   1   5     0      61.078    -0.851   0.284  -1.386   0.314
 H91  C9 #9      C10 #10    H103      5   1   1   5     0    -178.380     0.000   0.284  -1.386   0.314
 H92  C9 #9      C10 #10    H101      5   1   1   5     0      58.165    -0.783   0.284  -1.386   0.314
 H92  C9 #9      C10 #10    H102      5   1   1   5     0     177.888    -0.001   0.284  -1.386   0.314
 H92  C9 #9      C10 #10    H103      5   1   1   5     0     -61.571    -0.862   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -7.2938


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    38.003    19.043    39.151   -20.107    26.265    -7.305

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.762    2.457    3.803   -1.346    2.790  3.975  0.064 
 C5 #5      C2 #2       2.751    4.603    6.649   -2.046   -2.814  4.193  0.068 
 C6 #6      C3 #3       2.752    4.592    6.635   -2.043   -2.813  4.193  0.068 
 C7 #7      C3 #3       3.741   -0.038    0.194   -0.232   -4.809  4.075  0.067 
 C7 #7      C4 #4       4.246   -0.062    0.039   -0.102   -5.659  4.075  0.067 
 C7 #7      C5 #5       3.743   -0.039    0.193   -0.232   -4.806  4.075  0.067 
 C8 #8      C2 #2       3.163    0.641    1.329   -0.688    0.000  4.075  0.067 
 C8 #8      C3 #3       4.419   -0.055    0.023   -0.078    0.000  4.075  0.067 
 C8 #8      C5 #5       4.588   -0.047    0.014   -0.061    0.000  4.075  0.067 
 C8 #8      C6 #6       3.391    0.181    0.620   -0.439    0.000  4.075  0.067 
 C9 #9      N1 #1       3.075    0.361    0.918   -0.557    0.000  3.819  0.068 
 C9 #9      C2 #2       3.944   -0.064    0.101   -0.165    0.000  4.075  0.067 
 C9 #9      C5 #5       4.539   -0.049    0.016   -0.066    0.000  4.075  0.067 
 C9 #9      C6 #6       3.445    0.122    0.518   -0.397    0.000  4.075  0.067 
 C10 #10    C7 #7       3.891   -0.068    0.079   -0.147    0.000  3.938  0.068 
 H2 #11     C4 #4       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #11     C5 #5       3.837   -0.024    0.021   -0.046   -1.922  3.793  0.025 
 H2 #11     C6 #6       3.319    0.011    0.128   -0.117    2.340  3.793  0.025 
 H2 #11     C7 #7       2.612    0.660    1.106   -0.446    6.849  3.599  0.028 
 H2 #11     C8 #8       3.096    0.029    0.179   -0.150    0.000  3.599  0.028 
 H3 #12     N1 #1       3.369   -0.033    0.038   -0.071   -2.295  3.409  0.033 
 H3 #12     C5 #5       3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H3 #12     C6 #6       3.840   -0.024    0.021   -0.045    2.702  3.793  0.025 
 H3 #12     H2 #11      2.510    0.040    0.168   -0.129    2.189  2.970  0.022 
 H4 #13     C2 #2       3.390   -0.003    0.099   -0.102    2.291  3.793  0.025 
 H4 #13     C6 #6       3.391   -0.003    0.099   -0.102    2.291  3.793  0.025 
 H4 #13     H3 #12      2.486    0.051    0.188   -0.137    2.209  2.970  0.022 
 H5 #14     N1 #1       3.368   -0.033    0.038   -0.071   -2.295  3.409  0.033 
 H5 #14     C2 #2       3.839   -0.024    0.021   -0.045    2.702  3.793  0.025 
 H5 #14     C3 #3       3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H5 #14     H4 #13      2.486    0.051    0.188   -0.137    2.209  2.970  0.022 
 H6 #15     C2 #2       3.320    0.010    0.127   -0.117    2.339  3.793  0.025 
 H6 #15     C3 #3       3.838   -0.024    0.021   -0.046   -1.922  3.793  0.025 
 H6 #15     C4 #4       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #15     C7 #7       2.620    0.634    1.071   -0.437    6.827  3.599  0.028 
 H6 #15     C8 #8       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H6 #15     C9 #9       3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H6 #15     H5 #14      2.508    0.040    0.170   -0.129    2.190  2.970  0.022 
 H71 #16    C2 #2       2.602    1.074    1.632   -0.558    0.000  3.793  0.025 
 H71 #16    C3 #3       3.945   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H71 #16    C6 #6       3.220    0.040    0.182   -0.143    0.000  3.793  0.025 
 H71 #16    C9 #9       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H71 #16    H2 #11      2.412    0.098    0.265   -0.167    0.000  2.970  0.022 
 H72 #17    C2 #2       3.318    0.011    0.128   -0.117    0.000  3.793  0.025 
 H72 #17    C5 #5       3.920   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H72 #17    C6 #6       2.542    1.360    2.008   -0.648    0.000  3.793  0.025 
 H72 #17    C9 #9       2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H72 #17    H6 #15      2.259    0.277    0.531   -0.254    0.000  2.970  0.022 
 H81 #18    N1 #1       2.701    0.230    0.526   -0.297    0.000  3.409  0.033 
 H81 #18    C2 #2       2.894    0.303    0.586   -0.283    0.000  3.793  0.025 
 H81 #18    C6 #6       3.787   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H81 #18    C10 #10     2.766    0.312    0.622   -0.309    0.000  3.599  0.028 
 H81 #18    H2 #11      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H81 #18    H71 #16     2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H81 #18    H72 #17     3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H82 #19    N1 #1       3.408   -0.033    0.033   -0.066    0.000  3.409  0.033 
 H82 #19    C10 #10     2.715    0.404    0.752   -0.348    0.000  3.599  0.028 
 H82 #19    H71 #16     2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H82 #19    H72 #17     2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H91 #20    N1 #1       3.418   -0.033    0.032   -0.064    0.000  3.409  0.033 
 H91 #20    C6 #6       3.511   -0.016    0.065   -0.081    0.000  3.793  0.025 
 H91 #20    C7 #7       2.760    0.322    0.636   -0.313    0.000  3.599  0.028 
 H91 #20    H6 #15      3.031   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H91 #20    H72 #17     2.542    0.027    0.145   -0.119    0.000  2.970  0.022 
 H91 #20    H81 #18     3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H91 #20    H82 #19     2.522    0.035    0.160   -0.125    0.000  2.970  0.022 
 H92 #21    N1 #1       2.790    0.128    0.369   -0.241    0.000  3.409  0.033 
 H92 #21    C2 #2       3.561   -0.020    0.054   -0.074    0.000  3.793  0.025 
 H92 #21    C5 #5       3.773   -0.025    0.026   -0.051    0.000  3.793  0.025 
 H92 #21    C6 #6       2.915    0.274    0.544   -0.271    0.000  3.793  0.025 
 H92 #21    C7 #7       2.834    0.217    0.481   -0.264    0.000  3.599  0.028 
 H92 #21    H6 #15      2.935   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H92 #21    H81 #18     2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H92 #21    H82 #19     3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H101 #22   C8 #8       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H101 #22   H91 #20     2.474    0.057    0.198   -0.141    0.000  2.970  0.022 
 H101 #22   H92 #21     2.464    0.063    0.209   -0.145    0.000  2.970  0.022 
 H102 #23   C8 #8       2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H102 #23   H81 #18     3.141   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H102 #23   H82 #19     2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H102 #23   H91 #20     2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 H102 #23   H92 #21     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H103 #24   C8 #8       2.779    0.291    0.591   -0.300    0.000  3.599  0.028 
 H103 #24   H81 #18     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H103 #24   H82 #19     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H103 #24   H91 #20     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H103 #24   H92 #21     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAXVIJ

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N          20
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          20
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         2    C4 #4         2
 C41 #5       63    N5 #6        66    C51 #7       64    C6 #8        37
 C7 #9        37    C71 #10       1    F1 #11       11    F2 #12       11
 F3 #13       11    C8 #14       37    C9 #15       37    N9 #16       45
 O91 #17      32    O92 #18      32    C91 #19      63    N10 #20      39
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H6 #25        5    H8 #26        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=C    C4 #4       C=C 
 C41 #5      C5A    N5 #6       N5B    C51 #7      C5B    C6 #8       CB  
 C7 #9       CB     C71 #10     CR     F1 #11      F      F2 #12      F   
 F3 #13      F      C8 #14      CB     C9 #15      CB     N9 #16      NO2 
 O91 #17     O2N    O92 #18     O2N    C91 #19     C5A    N10 #20     NPYL
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H6 #25      HC     H8 #26      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.181    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.105
 C41 #5     0.142    N5 #6     -0.565    C51 #7     0.227    C6 #8     -0.150
 C7 #9     -0.143    C71 #10    1.164    F1 #11    -0.340    F2 #12    -0.340
 F3 #13    -0.340    C8 #14    -0.150    C9 #15     0.133    N9 #16     0.907
 O91 #17   -0.520    O92 #18   -0.520    C91 #19   -0.152    N10 #20    0.334
 H1 #21     0.150    H2 #22     0.150    H3 #23     0.150    H4 #24     0.150
 H6 #25     0.150    H8 #26     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C41 #5     0.000    N5 #6      0.000    C51 #7     0.000    C6 #8      0.000
 C7 #9      0.000    C71 #10    0.000    F1 #11     0.000    F2 #12     0.000
 F3 #13     0.000    C8 #14     0.000    C9 #15     0.000    N9 #16     0.000
 O91 #17    0.000    O92 #18    0.000    C91 #19    0.000    N10 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H6 #25     0.000    H8 #26     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     67.72316
 
 Bond Stretching          4.17449
 Angle Bending            6.11043
 Out-of-Plane Bending     0.01238
 Stretch-Bend            -0.82234
 Bond Torsion
     Rotatable Bonds      5.92397
     Ring Bonds           0.71549
     Total Torsion        6.63946
 Nonbonded
     vdW Repulsion       60.49419
     vdW Attraction     -31.10189
     Net vdW             29.39230
 Electrostatic           22.21644
 
     RMS gradient =  3.88E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.344    1.333    0.011     0.080     9.505
 C1 #1      N10 #20        2   39     1      1.399    1.368    0.031     0.406     6.164
 C1 #1      H1 #21         2    5     0      1.080    1.083   -0.003     0.002     5.170
 C2 #2      C3 #3          2    2     1      1.451    1.430    0.021     0.166     5.310
 C2 #2      H2 #22         2    5     0      1.085    1.083    0.002     0.002     5.170
 C3 #3      C4 #4          2    2     0      1.346    1.333    0.013     0.105     9.505
 C3 #3      H3 #23         2    5     0      1.086    1.083    0.003     0.004     5.170
 C4 #4      C41 #5         2   63     1      1.424    1.400    0.024     0.238     6.030
 C4 #4      H4 #24         2    5     0      1.084    1.083    0.001     0.001     5.170
 C41 #5     N5 #6         63   66     0      1.313    1.313    0.000     0.000     8.326
 C41 #5     N10 #20       63   39     0      1.398    1.364    0.034     0.489     6.301
 N5 #6      C51 #7        66   64     0      1.366    1.369   -0.003     0.004     4.456
 C51 #7     C6 #8         64   37     0      1.406    1.379    0.027     0.302     6.161
 C51 #7     C91 #19       64   63     0      1.396    1.377    0.019     0.186     7.118
 C6 #8      C7 #9         37   37     0      1.405    1.374    0.031     0.366     5.573
 C6 #8      H6 #25        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #9      C71 #10       37    1     0      1.510    1.486    0.024     0.197     4.957
 C7 #9      C8 #14        37   37     0      1.402    1.374    0.028     0.289     5.573
 C71 #10    F1 #11         1   11     0      1.360    1.360    0.000     0.000     6.011
 C71 #10    F2 #12         1   11     0      1.362    1.360    0.002     0.001     6.011
 C71 #10    F3 #13         1   11     0      1.360    1.360    0.000     0.000     6.011
 C8 #14     C9 #15        37   37     0      1.409    1.374    0.035     0.468     5.573
 C8 #14     H8 #26        37    5     0      1.092    1.084    0.008     0.026     5.306
 C9 #15     N9 #16        37   45     0      1.449    1.431    0.018     0.108     4.705
 C9 #15     C91 #19       37   63     0      1.406    1.372    0.034     0.469     6.095
 N9 #16     O91 #17       45   32     0      1.237    1.233    0.004     0.010     9.420
 N9 #16     O92 #18       45   32     0      1.237    1.233    0.004     0.009     9.420
 C91 #19    N10 #20       63   39     0      1.388    1.364    0.024     0.241     6.301

      TOTAL BOND STRAIN ENERGY =     4.1745


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N10    2    2   39    1     119.770    122.360     -2.590      0.146      0.976
 C2   C1 #1      H1     2    2    5    0     121.125    121.004      0.121      0.000      0.535
 N10  C1 #1      H1    39    2    5    1     119.104    115.724      3.380      0.160      0.655
 C1   C2 #2      C3     2    2    2    1     119.191    121.550     -2.359      0.093      0.747
 C1   C2 #2      H2     2    2    5    0     121.844    121.004      0.840      0.008      0.535
 C3   C2 #2      H2     2    2    5    1     118.965    118.442      0.523      0.003      0.463
 C2   C3 #3      C4     2    2    2    1     121.277    121.550     -0.273      0.001      0.747
 C2   C3 #3      H3     2    2    5    1     117.998    118.442     -0.444      0.002      0.463
 C4   C3 #3      H3     2    2    5    0     120.725    121.004     -0.279      0.001      0.535
 C3   C4 #4      C41    2    2   63    1     119.906    118.277      1.629      0.054      0.948
 C3   C4 #4      H4     2    2    5    0     121.581    121.004      0.577      0.004      0.535
 C41  C4 #4      H4    63    2    5    1     118.513    120.000     -1.487      0.027      0.550
 C4   C41 #5     N5     2   63   66    1     130.256    132.383     -2.127      0.083      0.828
 C4   C41 #5     N10    2   63   39    1     117.764    117.864     -0.100      0.000      1.027
 N5   C41 #5     N10   66   63   39    0     111.974    110.865      1.109      0.027      1.012
 C41  N5 #6      C51   63   66   64    0     105.353    103.779      1.574      0.065      1.206
 N5   C51 #7     C6    66   64   37    0     127.904    130.337     -2.433      0.111      0.845
 N5   C51 #7     C91   66   64   63    0     111.808    111.621      0.187      0.001      1.038
 C6   C51 #7     C91   37   64   63    0     120.287    117.966      2.321      0.105      0.906
 C51  C6 #8      C7    64   37   37    0     120.095    112.567      7.528      0.498      0.423
 C51  C6 #8      H6    64   37    5    0     118.855    121.446     -2.591      0.078      0.523
 C7   C6 #8      H6    37   37    5    0     121.051    120.571      0.480      0.003      0.563
 C6   C7 #9      C71   37   37    1    0     120.118    120.419     -0.301      0.002      0.803
 C6   C7 #9      C8    37   37   37    0     119.161    119.977     -0.816      0.010      0.669
 C71  C7 #9      C8     1   37   37    0     120.703    120.419      0.284      0.001      0.803
 C7   C71 #10    F1    37    1   11    0     113.215    112.278      0.937      0.022      1.151
 C7   C71 #10    F2    37    1   11    0     112.673    112.278      0.395      0.004      1.151
 C7   C71 #10    F3    37    1   11    0     112.160    112.278     -0.118      0.000      1.151
 F1   C71 #10    F2    11    1   11    0     105.924    106.081     -0.157      0.001      1.638
 F1   C71 #10    F3    11    1   11    0     106.244    106.081      0.163      0.001      1.638
 F2   C71 #10    F3    11    1   11    0     106.064    106.081     -0.017      0.000      1.638
 C7   C8 #14     C9    37   37   37    0     121.183    119.977      1.206      0.021      0.669
 C7   C8 #14     H8    37   37    5    0     119.243    120.571     -1.328      0.022      0.563
 C9   C8 #14     H8    37   37    5    0     119.572    120.571     -0.999      0.012      0.563
 C8   C9 #15     N9    37   37   45    0     116.741    112.337      4.404      0.459      1.114
 C8   C9 #15     C91   37   37   63    0     118.896    111.243      7.653      0.581      0.478
 N9   C9 #15     C91   45   37   63    0     124.355    116.781      7.574      1.228      1.031
 C9   N9 #16     O91   37   45   32    0     117.064    117.857     -0.793      0.018      1.298
 C9   N9 #16     O92   37   45   32    0     117.000    117.857     -0.857      0.021      1.298
 O91  N9 #16     O92   32   45   32    0     125.935    128.036     -2.101      0.144      1.467
 C51  C91 #19    C9    64   63   37    0     120.367    122.881     -2.514      0.096      0.679
 C51  C91 #19    N10   64   63   39    0     104.295    107.255     -2.960      0.159      0.813
 C9   C91 #19    N10   37   63   39    0     135.331    132.046      3.285      0.234      1.011
 C1   N10 #20    C41    2   39   63    1     122.073    130.275     -8.202      1.338      0.858
 C1   N10 #20    C91    2   39   63    1     131.381    130.275      1.106      0.023      0.858
 C41  N10 #20    C91   63   39   63    0     106.537    109.599     -3.062      0.242      1.152

     TOTAL ANGLE STRAIN ENERGY =     6.1104


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N10    2    2   39    2     119.770     -2.590      0.011     -0.021      0.300
 N10  C1 #1      C2    39    2    2    2     119.770     -2.590      0.031     -0.061      0.300
 C2   C1 #1      H1     2    2    5    0     121.125      0.121      0.011      0.001      0.207
 H1   C1 #1      C2     5    2    2    0     121.125      0.121     -0.003      0.000      0.157
 N10  C1 #1      H1    39    2    5    2     119.104      3.380      0.031      0.080      0.300
 H1   C1 #1      N10    5    2   39    2     119.104      3.380     -0.003     -0.002      0.100
 C1   C2 #2      C3     2    2    2    1     119.191     -2.359      0.011     -0.014      0.219
 C3   C2 #2      C1     2    2    2    1     119.191     -2.359      0.021     -0.032      0.250
 C1   C2 #2      H2     2    2    5    0     121.844      0.840      0.011      0.005      0.207
 H2   C2 #2      C1     5    2    2    0     121.844      0.840      0.002      0.001      0.157
 C3   C2 #2      H2     2    2    5    1     118.965      0.523      0.021      0.007      0.267
 H2   C2 #2      C3     5    2    2    1     118.965      0.523      0.002      0.000      0.159
 C2   C3 #3      C4     2    2    2    1     121.277     -0.273      0.021     -0.004      0.250
 C4   C3 #3      C2     2    2    2    1     121.277     -0.273      0.013     -0.002      0.219
 C2   C3 #3      H3     2    2    5    1     117.998     -0.444      0.021     -0.006      0.267
 H3   C3 #3      C2     5    2    2    1     117.998     -0.444      0.003     -0.001      0.159
 C4   C3 #3      H3     2    2    5    0     120.725     -0.279      0.013     -0.002      0.207
 H3   C3 #3      C4     5    2    2    0     120.725     -0.279      0.003      0.000      0.157
 C3   C4 #4      C41    2    2   63    2     119.906      1.629      0.013      0.015      0.300
 C41  C4 #4      C3    63    2    2    2     119.906      1.629      0.024      0.029      0.300
 C3   C4 #4      H4     2    2    5    0     121.581      0.577      0.013      0.004      0.207
 H4   C4 #4      C3     5    2    2    0     121.581      0.577      0.001      0.000      0.157
 C41  C4 #4      H4    63    2    5    2     118.513     -1.487      0.024     -0.027      0.300
 H4   C4 #4      C41    5    2   63    2     118.513     -1.487      0.001      0.000      0.100
 C4   C41 #5     N5     2   63   66    1     130.256     -2.127      0.024     -0.038      0.300
 N5   C41 #5     C4    66   63    2    1     130.256     -2.127      0.000     -0.001      0.300
 C4   C41 #5     N10    2   63   39    1     117.764     -0.100      0.024     -0.002      0.300
 N10  C41 #5     C4    39   63    2    1     117.764     -0.100      0.034     -0.003      0.300
 N5   C41 #5     N10   66   63   39    0     111.974      1.109      0.000      0.001      0.525
 N10  C41 #5     N5    39   63   66    0     111.974      1.109      0.034      0.041      0.436
 C41  N5 #6      C51   63   66   64    0     105.353      1.574      0.000      0.000      0.213
 C51  N5 #6      C41   64   66   63    0     105.353      1.574     -0.003      0.002     -0.173
 N5   C51 #7     C6    66   64   37    0     127.904     -2.433     -0.003      0.006      0.300
 C6   C51 #7     N5    37   64   66    0     127.904     -2.433      0.027     -0.049      0.300
 N5   C51 #7     C91   66   64   63    0     111.808      0.187     -0.003      0.000      0.078
 C91  C51 #7     N5    63   64   66    0     111.808      0.187      0.019      0.002      0.171
 C6   C51 #7     C91   37   64   63    0     120.287      2.321      0.027      0.009      0.059
 C91  C51 #7     C6    63   64   37    0     120.287      2.321      0.019      0.034      0.299
 C51  C6 #8      C7    64   37   37    0     120.095      7.528      0.027     -0.116     -0.229
 C7   C6 #8      C51   37   37   64    0     120.095      7.528      0.031     -0.135     -0.229
 C51  C6 #8      H6    64   37    5    0     118.855     -2.591      0.027     -0.064      0.364
 H6   C6 #8      C51    5   37   64    0     118.855     -2.591      0.004     -0.005      0.167
 C7   C6 #8      H6    37   37    5    0     121.051      0.480      0.031      0.009      0.250
 H6   C6 #8      C7     5   37   37    0     121.051      0.480      0.004      0.001      0.279
 C6   C7 #9      C71   37   37    1    0     120.118     -0.301      0.031     -0.007      0.311
 C71  C7 #9      C6     1   37   37    0     120.118     -0.301      0.024     -0.009      0.485
 C6   C7 #9      C8    37   37   37    0     119.161     -0.816      0.031      0.026     -0.411
 C8   C7 #9      C6    37   37   37    0     119.161     -0.816      0.028      0.023     -0.411
 C71  C7 #9      C8     1   37   37    0     120.703      0.284      0.024      0.008      0.485
 C8   C7 #9      C71   37   37    1    0     120.703      0.284      0.028      0.006      0.311
 C7   C71 #10    F1    37    1   11    0     113.215      0.937      0.024      0.017      0.300
 F1   C71 #10    C7    11    1   37    0     113.215      0.937      0.000      0.000      0.300
 C7   C71 #10    F2    37    1   11    0     112.673      0.395      0.024      0.007      0.300
 F2   C71 #10    C7    11    1   37    0     112.673      0.395      0.002      0.000      0.300
 C7   C71 #10    F3    37    1   11    0     112.160     -0.118      0.024     -0.002      0.300
 F3   C71 #10    C7    11    1   37    0     112.160     -0.118      0.000      0.000      0.300
 F1   C71 #10    F2    11    1   11    0     105.924     -0.157      0.000      0.000      0.586
 F2   C71 #10    F1    11    1   11    0     105.924     -0.157      0.002      0.000      0.586
 F1   C71 #10    F3    11    1   11    0     106.244      0.163      0.000      0.000      0.586
 F3   C71 #10    F1    11    1   11    0     106.244      0.163      0.000      0.000      0.586
 F2   C71 #10    F3    11    1   11    0     106.064     -0.017      0.002      0.000      0.586
 F3   C71 #10    F2    11    1   11    0     106.064     -0.017      0.000      0.000      0.586
 C7   C8 #14     C9    37   37   37    0     121.183      1.206      0.028     -0.034     -0.411
 C9   C8 #14     C7    37   37   37    0     121.183      1.206      0.035     -0.044     -0.411
 C7   C8 #14     H8    37   37    5    0     119.243     -1.328      0.028     -0.023      0.250
 H8   C8 #14     C7     5   37   37    0     119.243     -1.328      0.008     -0.008      0.279
 C9   C8 #14     H8    37   37    5    0     119.572     -0.999      0.035     -0.022      0.250
 H8   C8 #14     C9     5   37   37    0     119.572     -0.999      0.008     -0.006      0.279
 C8   C9 #15     N9    37   37   45    0     116.741      4.404      0.035      0.117      0.300
 N9   C9 #15     C8    45   37   37    0     116.741      4.404      0.018      0.060      0.300
 C8   C9 #15     C91   37   37   63    0     118.896      7.653      0.035     -0.118     -0.173
 C91  C9 #15     C8    63   37   37    0     118.896      7.653      0.034     -0.140     -0.215
 N9   C9 #15     C91   45   37   63    0     124.355      7.574      0.018      0.104      0.300
 C91  C9 #15     N9    63   37   45    0     124.355      7.574      0.034      0.193      0.300
 C9   N9 #16     O91   37   45   32    0     117.064     -0.793      0.018     -0.011      0.300
 O91  N9 #16     C9    32   45   37    0     117.064     -0.793      0.004     -0.002      0.300
 C9   N9 #16     O92   37   45   32    0     117.000     -0.857      0.018     -0.012      0.300
 O92  N9 #16     C9    32   45   37    0     117.000     -0.857      0.004     -0.002      0.300
 O91  N9 #16     O92   32   45   32    0     125.935     -2.101      0.004     -0.006      0.300
 O92  N9 #16     O91   32   45   32    0     125.935     -2.101      0.004     -0.006      0.300
 C51  C91 #19    C9    64   63   37    0     120.367     -2.514      0.019     -0.061      0.497
 C9   C91 #19    C51   37   63   64    0     120.367     -2.514      0.034      0.010     -0.045
 C51  C91 #19    N10   64   63   39    0     104.295     -2.960      0.019     -0.059      0.409
 N10  C91 #19    C51   39   63   64    0     104.295     -2.960      0.024     -0.074      0.422
 C9   C91 #19    N10   37   63   39    0     135.331      3.285      0.034      0.050      0.178
 N10  C91 #19    C9    39   63   37    0     135.331      3.285      0.024      0.102      0.523
 C1   N10 #20    C41    2   39   63    1     122.073     -8.202      0.031     -0.193      0.300
 C41  N10 #20    C1    63   39    2    1     122.073     -8.202      0.034     -0.210      0.300
 C1   N10 #20    C91    2   39   63    1     131.381      1.106      0.031      0.026      0.300
 C91  N10 #20    C1    63   39    2    1     131.381      1.106      0.024      0.020      0.300
 C41  N10 #20    C91   63   39   63    0     106.537     -3.062      0.034     -0.122      0.469
 C91  N10 #20    C41   63   39   63    0     106.537     -3.062      0.024     -0.085      0.469

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8223


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N10  H1 #21         2  2 39  5         0.227       0.000      0.020
 C2   C1   H1   N10 #20        2  2  5 39        -0.231       0.000      0.020
 N10  C1   H1   C2 #2         39  2  5  2         0.226       0.000      0.020
 C1   C2   C3   H2 #22         2  2  2  5         0.000       0.000      0.013
 C1   C2   H2   C3 #3          2  2  5  2         0.000       0.000      0.013
 C3   C2   H2   C1 #1          2  2  5  2         0.000       0.000      0.013
 C2   C3   C4   H3 #23         2  2  2  5        -0.134       0.000      0.013
 C2   C3   H3   C4 #4          2  2  5  2         0.130       0.000      0.013
 C4   C3   H3   C2 #2          2  2  5  2        -0.133       0.000      0.013
 C3   C4   C41  H4 #24         2  2 63  5        -0.118       0.000      0.013
 C3   C4   H4   C41 #5         2  2  5 63         0.120       0.000      0.013
 C41  C4   H4   C3 #3         63  2  5  2        -0.117       0.000      0.013
 C4   C41  N5   N10 #20        2 63 66 39         0.808       0.001      0.050
 C4   C41  N10  N5 #6          2 63 39 66        -0.697       0.001      0.050
 N5   C41  N10  C4 #4         66 63 39  2         0.665       0.000      0.050
 N5   C51  C6   C91 #19       66 64 37 63         0.000       0.000      0.040
 N5   C51  C91  C6 #8         66 64 63 37         0.000       0.000      0.040
 C6   C51  C91  N5 #6         37 64 63 66         0.000       0.000      0.040
 C51  C6   C7   H6 #25        64 37 37  5        -0.091       0.000      0.012
 C51  C6   H6   C7 #9         64 37  5 37         0.090       0.000      0.012
 C7   C6   H6   C51 #7        37 37  5 64        -0.092       0.000      0.012
 C6   C7   C71  C8 #14        37 37  1 37         1.332       0.002      0.040
 C6   C7   C8   C71 #10       37 37 37  1        -1.319       0.002      0.040
 C71  C7   C8   C6 #8          1 37 37 37         1.340       0.002      0.040
 C7   C8   C9   H8 #26        37 37 37  5         0.423       0.000      0.015
 C7   C8   H8   C9 #15        37 37  5 37        -0.415       0.000      0.015
 C9   C8   H8   C7 #9         37 37  5 37         0.416       0.000      0.015
 C8   C9   N9   C91 #19       37 37 45 63        -0.868       0.001      0.035
 C8   C9   C91  N9 #16        37 37 63 45         0.885       0.001      0.035
 N9   C9   C91  C8 #14        45 37 63 37        -0.939       0.001      0.035
 C9   N9   O91  O92 #18       37 45 32 32        -0.456       0.001      0.150
 C9   N9   O92  O91 #17       37 45 32 32         0.455       0.001      0.150
 O91  N9   O92  C9 #15        32 45 32 37        -0.501       0.001      0.150
 C51  C91  C9   N10 #20       64 63 37 39         0.821       0.000      0.010
 C51  C91  N10  C9 #15        64 63 39 37        -0.731       0.000      0.010
 C9   C91  N10  C51 #7        37 63 39 64         1.007       0.000      0.010
 C1   N10  C41  C91 #19        2 39 63 63         0.942       0.000      0.020
 C1   N10  C91  C41 #5         2 39 63 63        -1.063       0.000      0.020
 C41  N10  C91  C1 #1         63 39 63  2         0.832       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0124


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        2   2   2   2     1       0.634     0.971   0.094   1.621   0.877
 C1   C2 #2      C3 #3      H3        2   2   2   5     1    -179.518     0.000   0.317   1.421  -0.870
 C1   N10 #20    C41 #5     C4        2  39  63   2     0       1.696     0.004   0.000   4.000   0.000
 C1   N10 #20    C41 #5     N5        2  39  63  66     0    -177.552     0.007   0.000   4.000   0.000
 C1   N10 #20    C91 #19    C51       2  39  63  64     0     177.115     0.010   0.000   4.000   0.000
 C1   N10 #20    C91 #19    C9        2  39  63  37     0      -1.846     0.004   0.000   4.000   0.000
 C2   C1 #1      N10 #20    C41       2   2  39  63     1      -1.204     0.003   0.000   6.000   0.000
 C2   C1 #1      N10 #20    C91       2   2  39  63     1    -179.949     0.000   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C41       2   2   2  63     0      -0.110     0.000   0.000  12.000   0.000
 C2   C3 #3      C4 #4      H4        2   2   2   5     0     179.752     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      N10       2   2   2  39     0       0.017     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      H1        2   2   2   5     0    -179.718     0.000   0.000  12.000   0.000
 C3   C4 #4      C41 #5     N5        2   2  63  66     1     178.069     0.002   0.000   1.800   0.000
 C3   C4 #4      C41 #5     N10       2   2  63  39     1      -1.018     0.001   0.000   1.800   0.000
 C4   C3 #3      C2 #2      H2        2   2   2   5     1    -179.362     0.000   0.317   1.421  -0.870
 C4   C41 #5     N5 #6      C51       2  63  66  64     0    -179.582     0.000   0.000   7.000   0.000
 C4   C41 #5     N10 #20    C91       2  63  39  63     0    -179.286     0.001   0.000   4.000   0.000
 C41  C4 #4      C3 #3      H3       63   2   2   5     0    -179.954     0.000   0.000  12.000   0.000
 C41  N5 #6      C51 #7     C6       63  66  64  37     0     179.218     0.001   0.000   7.000   0.000
 C41  N5 #6      C51 #7     C91      63  66  64  63     0      -0.748     0.001   0.000   7.000   0.000
 C41  N10 #20    C1 #1      H1       63  39   2   5     1     178.536     0.004   0.000   6.000   0.000
 C41  N10 #20    C91 #19    C51      63  39  63  64     0      -1.776     0.004   0.000   4.000   0.000
 C41  N10 #20    C91 #19    C9       63  39  63  37     0     179.264     0.001   0.000   4.000   0.000
 N5   C41 #5     C4 #4      H4       66  63   2   5     1      -1.797     0.002   0.000   1.800   0.000
 N5   C41 #5     N10 #20    C91      66  63  39  63     0       1.466     0.003   0.000   4.000   0.000
 N5   C51 #7     C6 #8      C7       66  64  37  37     0     179.788     0.000   0.000   7.000   0.000
 N5   C51 #7     C6 #8      H6       66  64  37   5     0      -0.315     0.000   0.000   7.000   0.000
 N5   C51 #7     C91 #19    C9       66  64  63  37     0    -179.233     0.001   0.000   7.000   0.000
 N5   C51 #7     C91 #19    N10      66  64  63  39     0       1.614     0.006   0.000   7.000   0.000
 C51  N5 #6      C41 #5     N10      64  66  63  39     0      -0.454     0.000   0.000   7.000   0.000
 C51  C6 #8      C7 #9      C71      64  37  37   1     0     178.643     0.004   0.000   7.000   0.000
 C51  C6 #8      C7 #9      C8       64  37  37  37     0       0.168     0.000   0.000   7.000   0.000
 C51  C91 #19    C9 #15     C8       64  63  37  37     0      -1.249     0.003   0.000   7.000   0.000
 C51  C91 #19    C9 #15     N9       64  63  37  45     0     177.679     0.011   0.000   7.000   0.000
 C6   C51 #7     C91 #19    C9       37  64  63  37     0       0.798     0.001   0.000   7.000   0.000
 C6   C51 #7     C91 #19    N10      37  64  63  39     0    -178.356     0.006   0.000   7.000   0.000
 C6   C7 #9      C71 #10    F1       37  37   1  11     0      30.386     0.098   0.000   0.000   0.200
 C6   C7 #9      C71 #10    F2       37  37   1  11     0     150.565     0.097   0.000   0.000   0.200
 C6   C7 #9      C71 #10    F3       37  37   1  11     0     -89.835     0.099   0.000   0.000   0.200
 C6   C7 #9      C8 #14     C9       37  37  37  37     0      -0.645     0.001   0.000   7.000   0.000
 C6   C7 #9      C8 #14     H8       37  37  37   5     0     179.840     0.000   0.000   7.000   0.000
 C7   C6 #8      C51 #7     C91      37  37  64  63     0      -0.248     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     N9       37  37  37  45     0    -177.828     0.010   0.000   7.000   0.000
 C7   C8 #14     C9 #15     C91      37  37  37  63     0       1.181     0.003   0.000   7.000   0.000
 C71  C7 #9      C6 #8      H6        1  37  37   5     0      -1.251     0.003   0.000   7.000   0.000
 C71  C7 #9      C8 #14     C9        1  37  37  37     0    -179.111     0.002   0.000   7.000   0.000
 C71  C7 #9      C8 #14     H8        1  37  37   5     0       1.374     0.004   0.000   7.000   0.000
 F1   C71 #10    C7 #9      C8       11   1  37  37     0    -151.163     0.094   0.000   0.000   0.200
 F2   C71 #10    C7 #9      C8       11   1  37  37     0     -30.984     0.095   0.000   0.000   0.200
 F3   C71 #10    C7 #9      C8       11   1  37  37     0      88.616     0.093   0.000   0.000   0.200
 C8   C7 #9      C6 #8      H6       37  37  37   5     0    -179.726     0.000   0.000   7.000   0.000
 C8   C9 #15     N9 #16     O91      37  37  45  32     0     -59.800     1.345   0.000   1.800   0.000
 C8   C9 #15     N9 #16     O92      37  37  45  32     0     119.688     1.358   0.000   1.800   0.000
 C8   C9 #15     C91 #19    N10      37  37  63  39     0     177.584     0.012   0.000   7.000   0.000
 N9   C9 #15     C8 #14     H8       45  37  37   5     0       1.685     0.006   0.000   7.000   0.000
 N9   C9 #15     C91 #19    N10      45  37  63  39     0      -3.488     0.026   0.000   7.000   0.000
 O91  N9 #16     C9 #15     C91      32  45  37  63     0     121.251     1.316   0.000   1.800   0.000
 O92  N9 #16     C9 #15     C91      32  45  37  63     0     -59.260     1.330   0.000   1.800   0.000
 C91  C51 #7     C6 #8      H6       63  64  37   5     0     179.649     0.000   0.000   7.000   0.000
 C91  C9 #15     C8 #14     H8       63  37  37   5     0    -179.306     0.001   0.000   7.000   0.000
 C91  N10 #20    C1 #1      H1       63  39   2   5     1      -0.209     0.000   0.000   6.000   0.000
 N10  C1 #1      C2 #2      H2       39   2   2   5     0    -179.987     0.000   0.000  12.000   0.000
 N10  C41 #5     C4 #4      H4       39  63   2   5     1     179.117     0.000   0.000   1.800   0.000
 H1   C1 #1      C2 #2      H2        5   2   2   5     0       0.278     0.000   0.000  12.000   0.000
 H2   C2 #2      C3 #3      H3        5   2   2   5     1       0.486    -0.406  -0.406   1.767   0.000
 H3   C3 #3      C4 #4      H4        5   2   2   5     0      -0.093     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.6395


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.533    29.392    60.494   -31.102    22.216     5.924

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.805    3.815    5.623   -1.808    1.658  4.193  0.068 
 C41 #5     C2 #2       2.809    3.769    5.562   -1.793   -1.849  4.193  0.068 
 N5 #6      C1 #1       3.564   -0.017    0.230   -0.248    7.051  3.955  0.063 
 N5 #6      C2 #2       4.107   -0.060    0.039   -0.098    6.773  3.955  0.063 
 N5 #6      C3 #3       3.656   -0.041    0.169   -0.210    5.698  3.955  0.063 
 C51 #7     C1 #1       3.582    0.090    0.468   -0.378   -2.820  4.193  0.068 
 C51 #7     C2 #2       4.510   -0.058    0.026   -0.084   -2.482  4.193  0.068 
 C51 #7     C3 #3       4.475   -0.059    0.029   -0.088   -2.501  4.193  0.068 
 C51 #7     C4 #4       3.537    0.131    0.541   -0.410   -1.656  4.193  0.068 
 C6 #8      C41 #5      3.505    0.166    0.601   -0.435   -1.487  4.193  0.068 
 C7 #9      C41 #5      4.531   -0.057    0.025   -0.082   -1.472  4.193  0.068 
 C7 #9      N5 #6       3.736   -0.053    0.129   -0.183    5.336  3.955  0.063 
 C71 #10    C51 #7      3.819   -0.053    0.151   -0.203   17.015  4.075  0.067 
 F1 #11     C51 #7      4.211   -0.034    0.012   -0.045   -6.020  3.797  0.045 
 F1 #11     C6 #8       2.826    0.766    1.368   -0.602    4.416  3.797  0.045 
 F2 #12     C6 #8       3.636   -0.041    0.077   -0.118    3.446  3.797  0.045 
 F3 #13     C6 #8       3.240    0.062    0.312   -0.250    3.861  3.797  0.045 
 C8 #14     C1 #1       4.686   -0.049    0.016   -0.065    1.904  4.193  0.068 
 C8 #14     C41 #5      4.565   -0.055    0.022   -0.078   -1.527  4.193  0.068 
 C8 #14     N5 #6       4.150   -0.058    0.034   -0.092    6.704  3.955  0.063 
 C8 #14     C51 #7      2.793    3.984    5.843   -1.859   -2.985  4.193  0.068 
 C8 #14     F1 #11      3.645   -0.042    0.075   -0.116    3.438  3.797  0.045 
 C8 #14     F2 #12      2.828    0.759    1.358   -0.600    4.413  3.797  0.045 
 C8 #14     F3 #13      3.235    0.065    0.318   -0.253    3.867  3.797  0.045 
 C9 #15     C1 #1       3.313    0.496    1.121   -0.625   -1.783  4.193  0.068 
 C9 #15     C2 #2       4.634   -0.052    0.018   -0.070   -1.414  4.193  0.068 
 C9 #15     C41 #5      3.630    0.054    0.400   -0.346    1.274  4.193  0.068 
 C9 #15     N5 #6       3.604   -0.029    0.201   -0.231   -5.124  3.955  0.063 
 C9 #15     C6 #8       2.816    3.676    5.441   -1.765   -1.734  4.193  0.068 
 C9 #15     C71 #10     3.833   -0.054    0.144   -0.198    9.925  4.075  0.067 
 C9 #15     F2 #12      4.215   -0.033    0.011   -0.045   -3.521  3.797  0.045 
 N9 #16     C1 #1       3.346    0.305    0.836   -0.530  -16.050  4.115  0.069 
 N9 #16     C2 #2       4.667   -0.047    0.013   -0.061   -9.577  4.115  0.069 
 N9 #16     C41 #5      4.525   -0.054    0.020   -0.074    9.316  4.115  0.069 
 N9 #16     C51 #7      3.788   -0.042    0.196   -0.238   13.374  4.115  0.069 
 N9 #16     C6 #8       4.263   -0.066    0.044   -0.110  -10.476  4.115  0.069 
 N9 #16     C7 #9       3.739   -0.029    0.229   -0.259   -8.555  4.115  0.069 
 O91 #17    C1 #1       4.123   -0.060    0.038   -0.098    7.489  3.955  0.064 
 O91 #17    C7 #9       4.243   -0.055    0.026   -0.081    5.773  3.955  0.064 
 O91 #17    C8 #14      2.899    1.341    2.301   -0.960    6.587  3.955  0.064 
 O92 #18    C1 #1       3.211    0.293    0.791   -0.498    9.584  3.955  0.064 
 O92 #18    C2 #2       4.414   -0.047    0.015   -0.063    5.802  3.955  0.064 
 O92 #18    C51 #7      4.320   -0.052    0.020   -0.072   -8.977  3.955  0.064 
 O92 #18    C8 #14      3.342    0.120    0.505   -0.385    5.728  3.955  0.064 
 C91 #19    C2 #2       3.712    0.008    0.308   -0.300    1.506  4.193  0.068 
 C91 #19    C3 #3       4.112   -0.067    0.087   -0.154    1.814  4.193  0.068 
 C91 #19    C4 #4       3.570    0.101    0.487   -0.386    1.095  4.193  0.068 
 C91 #19    C7 #9       2.815    3.695    5.465   -1.771    1.891  4.193  0.068 
 C91 #19    C71 #10     4.325   -0.059    0.031   -0.090  -13.390  4.075  0.067 
 C91 #19    O91 #17     3.429    0.048    0.374   -0.326    5.644  3.955  0.064 
 C91 #19    O92 #18     3.019    0.789    1.529   -0.740    6.397  3.955  0.064 
 N10 #20    C3 #3       2.747    3.779    5.586   -1.807   -4.464  4.095  0.069 
 N10 #20    C6 #8       3.541    0.058    0.413   -0.355   -3.477  4.095  0.069 
 N10 #20    C7 #9       4.167   -0.068    0.055   -0.123   -3.777  4.095  0.069 
 N10 #20    C8 #14      3.785   -0.045    0.185   -0.230   -3.255  4.095  0.069 
 N10 #20    N9 #16      3.219    0.398    0.996   -0.597   23.096  4.006  0.072 
 N10 #20    O91 #17     4.112   -0.060    0.027   -0.088  -13.866  3.823  0.071 
 N10 #20    O92 #18     3.376    0.012    0.330   -0.318  -16.844  3.823  0.071 
 H1 #21     C3 #3       3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H1 #21     C4 #4       3.886   -0.024    0.018   -0.042   -1.329  3.793  0.025 
 H1 #21     C41 #5      3.412   -0.006    0.092   -0.098    1.527  3.793  0.025 
 H1 #21     C9 #15      3.143    0.074    0.240   -0.167    2.075  3.793  0.025 
 H1 #21     N9 #16      2.719    0.500    0.884   -0.384   16.314  3.667  0.028 
 H1 #21     O91 #17     3.378   -0.034    0.033   -0.068   -7.556  3.368  0.034 
 H1 #21     O92 #18     2.488    0.653    1.143   -0.490  -10.207  3.368  0.034 
 H1 #21     C91 #19     2.844    0.385    0.702   -0.317   -1.957  3.793  0.025 
 H2 #22     C4 #4       3.401   -0.004    0.096   -0.100   -1.137  3.793  0.025 
 H2 #22     C41 #5      3.894   -0.024    0.018   -0.041    1.787  3.793  0.025 
 H2 #22     N10 #20     3.374   -0.020    0.072   -0.092    3.646  3.633  0.028 
 H2 #22     H1 #21      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H3 #23     C1 #1       3.375    0.000    0.105   -0.105   -1.974  3.793  0.025 
 H3 #23     C41 #5      3.393   -0.003    0.098   -0.102    1.535  3.793  0.025 
 H3 #23     N10 #20     3.833   -0.026    0.014   -0.040    4.288  3.633  0.028 
 H3 #23     H2 #22      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 H4 #24     C1 #1       3.890   -0.024    0.018   -0.042   -2.288  3.793  0.025 
 H4 #24     C2 #2       3.434   -0.009    0.085   -0.094   -1.608  3.793  0.025 
 H4 #24     N5 #6       2.791    0.100    0.328   -0.228   -7.434  3.368  0.034 
 H4 #24     C51 #7      4.063   -0.021    0.010   -0.031    2.751  3.793  0.025 
 H4 #24     N10 #20     3.394   -0.022    0.067   -0.089    3.625  3.633  0.028 
 H4 #24     H3 #23      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H6 #25     C41 #5      4.001   -0.022    0.012   -0.035    1.740  3.793  0.025 
 H6 #25     N5 #6       2.773    0.116    0.353   -0.238   -7.482  3.368  0.034 
 H6 #25     C71 #10     2.750    0.340    0.661   -0.321   15.525  3.599  0.028 
 H6 #25     F1 #11      2.554    0.048    0.267   -0.219   -6.504  2.981  0.040 
 H6 #25     C8 #14      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H6 #25     C9 #15      3.904   -0.024    0.017   -0.041    1.675  3.793  0.025 
 H6 #25     C91 #19     3.407   -0.005    0.094   -0.099   -1.638  3.793  0.025 
 H8 #26     C51 #7      3.885   -0.024    0.018   -0.042    2.876  3.793  0.025 
 H8 #26     C6 #8       3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H8 #26     C71 #10     2.728    0.379    0.716   -0.338   15.645  3.599  0.028 
 H8 #26     F2 #12      2.529    0.066    0.298   -0.233   -6.566  2.981  0.040 
 H8 #26     F3 #13      3.308   -0.030    0.010   -0.040   -5.044  2.981  0.040 
 H8 #26     N9 #16      2.623    0.770    1.253   -0.483   12.675  3.667  0.028 
 H8 #26     O91 #17     2.760    0.130    0.381   -0.251   -9.216  3.368  0.034 
 H8 #26     O92 #18     3.534   -0.032    0.018   -0.050   -7.227  3.368  0.034 
 H8 #26     C91 #19     3.415   -0.006    0.091   -0.097   -1.635  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAZBAJ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2        35    C1 #3         2    C2 #4         2
 C3 #5         4    C4 #6         4    N3 #7        42    N4 #8        42
 C5 #9         1    H1 #10        5    H2 #11        5    H3 #12        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       OM2    C1 #3       C=C    C2 #4       C=C 
 C3 #5       CSP    C4 #6       CSP    N3 #7       NSP    N4 #8       NSP 
 C5 #9       CR     H1 #10      HC     H2 #11      HC     H3 #12      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.331    O1 #2     -0.850    C1 #3     -0.049    C2 #4      0.130
 C3 #5      0.492    C4 #6      0.492    N3 #7     -0.557    N4 #8     -0.557
 C5 #9      0.230    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2     -1.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    N4 #8      0.000
 C5 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     13.14753
 
 Bond Stretching          3.58384
 Angle Bending           11.23198
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -3.25460
 Bond Torsion
     Rotatable Bonds      0.00122
     Ring Bonds           0.00000
     Total Torsion        0.00122
 Nonbonded
     vdW Repulsion       23.19234
     vdW Attraction     -10.80023
     Net vdW             12.39211
 Electrostatic          -10.80702
 
     RMS gradient =  1.42E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         15    2     0      1.819    1.720    0.099     2.284     3.896
 S1 #1      C5 #9         15    1     0      1.809    1.805    0.004     0.004     2.893
 O1 #2      C1 #3         35    2     0      1.267    1.250    0.017     0.206    10.343
 C1 #3      C2 #4          2    2     0      1.369    1.333    0.036     0.812     9.505
 C2 #4      C3 #5          2    4     1      1.430    1.415    0.015     0.088     5.657
 C2 #4      C4 #6          2    4     1      1.434    1.415    0.019     0.139     5.657
 C3 #5      N3 #7          4   42     0      1.164    1.160    0.004     0.023    16.582
 C4 #6      N4 #8          4   42     0      1.165    1.160    0.005     0.029    16.582
 C5 #9      H1 #10         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H2 #11         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H3 #12         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.5838


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     2   15    1    0     102.042     97.853      4.189      0.493      1.321
 S1   C1 #3      O1    15    2   35    0     119.725    133.654    -13.929      4.434      0.950
 S1   C1 #3      C2    15    2    2    0     114.213    121.553     -7.340      1.156      0.931
 O1   C1 #3      C2    35    2    2    0     126.062    137.103    -11.041      2.622      0.911
 C1   C2 #4      C3     2    2    4    1     124.664    121.053      3.611      0.251      0.902
 C1   C2 #4      C4     2    2    4    1     120.653    121.053     -0.400      0.003      0.902
 C3   C2 #4      C4     4    2    4    2     114.684    124.158     -9.474      1.746      0.832
 C2   C3 #5      N3     2    4   42    1     176.870    180.000     -3.130      0.102      0.474
 C2   C4 #6      N4     2    4   42    1     174.512    180.000     -5.488      0.313      0.474
 S1   C5 #9      H1    15    1    5    0     111.168    109.609      1.559      0.030      0.576
 S1   C5 #9      H2    15    1    5    0     111.168    109.609      1.559      0.030      0.576
 S1   C5 #9      H3    15    1    5    0     108.609    109.609     -1.000      0.013      0.576
 H1   C5 #9      H2     5    1    5    0     110.065    108.836      1.229      0.017      0.516
 H1   C5 #9      H3     5    1    5    0     107.851    108.836     -0.985      0.011      0.516
 H2   C5 #9      H3     5    1    5    0     107.851    108.836     -0.985      0.011      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.2320


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     2   15    1    0     102.042      4.189      0.099      0.314      0.300
 C5   S1 #1      C1     1   15    2    0     102.042      4.189      0.004      0.014      0.300
 S1   C1 #3      O1    15    2   35    0     119.725    -13.929      0.099     -1.739      0.500
 O1   C1 #3      S1    35    2   15    0     119.725    -13.929      0.017     -0.177      0.300
 S1   C1 #3      C2    15    2    2    0     114.213     -7.340      0.099     -0.916      0.500
 C2   C1 #3      S1     2    2   15    0     114.213     -7.340      0.036     -0.197      0.300
 O1   C1 #3      C2    35    2    2    0     126.062    -11.041      0.017     -0.141      0.300
 C2   C1 #3      O1     2    2   35    0     126.062    -11.041      0.036     -0.297      0.300
 C1   C2 #4      C3     2    2    4    2     124.664      3.611      0.036      0.097      0.300
 C3   C2 #4      C1     4    2    2    2     124.664      3.611      0.015      0.040      0.300
 C1   C2 #4      C4     2    2    4    2     120.653     -0.400      0.036     -0.011      0.300
 C4   C2 #4      C1     4    2    2    2     120.653     -0.400      0.019     -0.006      0.300
 C3   C2 #4      C4     4    2    4    3     114.684     -9.474      0.015     -0.106      0.300
 C4   C2 #4      C3     4    2    4    3     114.684     -9.474      0.019     -0.134      0.300
 S1   C5 #9      H1    15    1    5    0     111.168      1.559      0.004      0.004      0.255
 H1   C5 #9      S1     5    1   15    0     111.168      1.559      0.001      0.000      0.018
 S1   C5 #9      H2    15    1    5    0     111.168      1.559      0.004      0.004      0.255
 H2   C5 #9      S1     5    1   15    0     111.168      1.559      0.001      0.000      0.018
 S1   C5 #9      H3    15    1    5    0     108.609     -1.000      0.004     -0.003      0.255
 H3   C5 #9      S1     5    1   15    0     108.609     -1.000      0.001      0.000      0.018
 H1   C5 #9      H2     5    1    5    0     110.065      1.229      0.001      0.000      0.115
 H2   C5 #9      H1     5    1    5    0     110.065      1.229      0.001      0.000      0.115
 H1   C5 #9      H3     5    1    5    0     107.851     -0.985      0.001      0.000      0.115
 H3   C5 #9      H1     5    1    5    0     107.851     -0.985      0.001      0.000      0.115
 H2   C5 #9      H3     5    1    5    0     107.851     -0.985      0.001      0.000      0.115
 H3   C5 #9      H2     5    1    5    0     107.851     -0.985      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.2546


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   O1   C2 #4         15  2 35  2         0.000       0.000      0.020
 S1   C1   C2   O1 #2         15  2  2 35         0.000       0.000      0.020
 O1   C1   C2   S1 #1         35  2  2 15         0.000       0.000      0.020
 C1   C2   C3   C4 #6          2  2  4  4         0.000       0.000      0.020
 C1   C2   C4   C3 #5          2  2  4  4         0.000       0.000      0.020
 C3   C2   C4   C1 #3          4  2  4  2         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #3      C2 #4      C3       15   2   2   4     0       0.000     0.000   0.000  12.000   0.000
 S1   C1 #3      C2 #4      C4       15   2   2   4     0    -180.000     0.000   0.000  12.000   0.000
 O1   C1 #3      S1 #1      C5       35   2  15   1     0       0.000     0.000   0.000   1.423   0.000
 O1   C1 #3      C2 #4      C3       35   2   2   4     0     180.000     0.000   0.000  12.000   0.000
 O1   C1 #3      C2 #4      C4       35   2   2   4     0       0.000     0.000   0.000  12.000   0.000
 C1   S1 #1      C5 #9      H1        2  15   1   5     0     -61.495     0.001   0.000   0.000   0.400
 C1   S1 #1      C5 #9      H2        2  15   1   5     0      61.494     0.001   0.000   0.000   0.400
 C1   S1 #1      C5 #9      H3        2  15   1   5     0    -180.000     0.000   0.000   0.000   0.400
 C2   C1 #3      S1 #1      C5        2   2  15   1     0    -180.000     0.000   0.000   1.423   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0012


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.586    12.392    23.192   -10.800   -10.807     0.001

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      S1 #1       2.968    5.061    7.842   -2.781  -13.443  4.268  0.133 
 C3 #5      O1 #2       3.662    0.058    0.425   -0.367  -28.062  4.233  0.071 
 C4 #6      S1 #1       4.058   -0.118    0.252   -0.370   -9.875  4.268  0.133 
 C4 #6      O1 #2       2.853    3.737    5.555   -1.818  -35.884  4.233  0.071 
 N3 #7      S1 #1       3.668    0.031    0.623   -0.593   16.470  4.162  0.130 
 N3 #7      C1 #3       3.575    0.015    0.324   -0.309    1.876  4.055  0.068 
 N3 #7      C4 #6       3.424    0.110    0.507   -0.396  -19.657  4.032  0.068 
 N4 #8      O1 #2       3.715   -0.020    0.259   -0.279   41.765  4.122  0.071 
 N4 #8      C1 #3       3.535    0.038    0.370   -0.332    1.897  4.055  0.068 
 N4 #8      C3 #5       3.404    0.129    0.540   -0.411  -19.765  4.032  0.068 
 N4 #8      N3 #7       4.272   -0.057    0.021   -0.078   23.846  3.890  0.072 
 C5 #9      O1 #2       2.903    2.414    3.789   -1.376  -16.487  4.141  0.069 
 C5 #9      C2 #4       4.088   -0.066    0.064   -0.130    1.799  4.075  0.067 
 H1 #10     O1 #2       2.838    0.528    0.901   -0.374    0.000  3.879  0.025 
 H1 #10     C1 #3       3.025    0.154    0.367   -0.213    0.000  3.793  0.025 
 H2 #11     O1 #2       2.838    0.528    0.901   -0.374    0.000  3.879  0.025 
 H2 #11     C1 #3       3.025    0.154    0.367   -0.213    0.000  3.793  0.025 
 H3 #12     O1 #2       3.992   -0.024    0.017   -0.041    0.000  3.879  0.025 
 H3 #12     C1 #3       3.791   -0.025    0.025   -0.049    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FAZKUM
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    CL4 #4       12
 SI1 #5       19    C1 #6         2    C1B #7        2    CL1B #8      12
 SI1B #9      19    CL2B #10     12    CL3B #11     12    CL4B #12     12
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     CL4 #4      CL  
 SI1 #5      SI     C1 #6       C=C    C1B #7      C=C    CL1B #8     CL  
 SI1B #9     SI     CL2B #10    CL     CL3B #11    CL     CL4B #12    CL  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    CL2 #2    -0.370    CL3 #3    -0.370    CL4 #4    -0.370
 SI1 #5     1.339    C1 #6     -0.089    C1B #7    -0.089    CL1B #8   -0.140
 SI1B #9    1.339    CL2B #10  -0.370    CL3B #11  -0.370    CL4B #12  -0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    CL4 #4     0.000
 SI1 #5     0.000    C1 #6      0.000    C1B #7     0.000    CL1B #8    0.000
 SI1B #9    0.000    CL2B #10   0.000    CL3B #11   0.000    CL4B #12   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     35.83595
 
 Bond Stretching          4.66872
 Angle Bending           12.49881
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -3.47463
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       29.86274
     vdW Attraction     -21.46059
     Net vdW              8.40215
 Electrostatic           13.74091
 
     RMS gradient =  3.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #6         12    2     0      1.788    1.720    0.068     0.989     3.390
 CL2 #2     SI1 #5        12   19     0      2.030    2.050   -0.020     0.088     2.838
 CL3 #3     SI1 #5        12   19     0      2.030    2.050   -0.020     0.088     2.838
 CL4 #4     SI1 #5        12   19     0      2.032    2.050   -0.018     0.072     2.838
 SI1 #5     C1 #6         19    2     0      1.873    1.811    0.062     0.753     3.052
 C1 #6      C1B #7         2    2     0      1.366    1.333    0.033     0.691     9.505
 C1B #7     CL1B #8        2   12     0      1.788    1.720    0.068     0.989     3.390
 C1B #7     SI1B #9        2   19     0      1.873    1.811    0.062     0.753     3.052
 SI1B #9    CL2B #10      19   12     0      2.030    2.050   -0.020     0.088     2.838
 SI1B #9    CL3B #11      19   12     0      2.030    2.050   -0.020     0.088     2.838
 SI1B #9    CL4B #12      19   12     0      2.032    2.050   -0.018     0.072     2.838

      TOTAL BOND STRAIN ENERGY =     4.6687


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL2  SI1 #5     CL3   12   19   12    0     110.946    104.597      6.349      0.742      0.879
 CL2  SI1 #5     CL4   12   19   12    0     108.394    104.597      3.797      0.270      0.879
 CL2  SI1 #5     C1    12   19    2    0     108.737    102.981      5.756      0.571      0.819
 CL3  SI1 #5     CL4   12   19   12    0     108.394    104.597      3.797      0.270      0.879
 CL3  SI1 #5     C1    12   19    2    0     108.737    102.981      5.756      0.571      0.819
 CL4  SI1 #5     C1    12   19    2    0     111.647    102.981      8.666      1.267      0.819
 CL1  C1 #6      SI1   12    2   19    0     114.422    126.646    -12.224      2.503      0.704
 CL1  C1 #6      C1B   12    2    2    0     119.238    120.132     -0.894      0.016      0.931
 SI1  C1 #6      C1B   19    2    2    0     126.340    124.721      1.619      0.038      0.668
 C1   C1B #7     CL1B   2    2   12    0     119.238    120.132     -0.894      0.016      0.931
 C1   C1B #7     SI1B   2    2   19    0     126.340    124.721      1.619      0.038      0.668
 CL1B C1B #7     SI1B  12    2   19    0     114.422    126.646    -12.224      2.503      0.704
 C1B  SI1B #9    CL2B   2   19   12    0     108.737    102.981      5.756      0.571      0.819
 C1B  SI1B #9    CL3B   2   19   12    0     108.737    102.981      5.756      0.571      0.819
 C1B  SI1B #9    CL4B   2   19   12    0     111.647    102.981      8.666      1.267      0.819
 CL2B SI1B #9    CL3B  12   19   12    0     110.946    104.597      6.349      0.742      0.879
 CL2B SI1B #9    CL4B  12   19   12    0     108.394    104.597      3.797      0.270      0.879
 CL3B SI1B #9    CL4B  12   19   12    0     108.394    104.597      3.797      0.270      0.879

     TOTAL ANGLE STRAIN ENERGY =    12.4988


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL2  SI1 #5     CL3   12   19   12    0     110.946      6.349     -0.020     -0.081      0.250
 CL3  SI1 #5     CL2   12   19   12    0     110.946      6.349     -0.020     -0.081      0.250
 CL2  SI1 #5     CL4   12   19   12    0     108.394      3.797     -0.020     -0.048      0.250
 CL4  SI1 #5     CL2   12   19   12    0     108.394      3.797     -0.018     -0.044      0.250
 CL2  SI1 #5     C1    12   19    2    0     108.737      5.756     -0.020     -0.073      0.250
 C1   SI1 #5     CL2    2   19   12    0     108.737      5.756      0.062      0.225      0.250
 CL3  SI1 #5     CL4   12   19   12    0     108.394      3.797     -0.020     -0.048      0.250
 CL4  SI1 #5     CL3   12   19   12    0     108.394      3.797     -0.018     -0.044      0.250
 CL3  SI1 #5     C1    12   19    2    0     108.737      5.756     -0.020     -0.073      0.250
 C1   SI1 #5     CL3    2   19   12    0     108.737      5.756      0.062      0.225      0.250
 CL4  SI1 #5     C1    12   19    2    0     111.647      8.666     -0.018     -0.100      0.250
 C1   SI1 #5     CL4    2   19   12    0     111.647      8.666      0.062      0.339      0.250
 CL1  C1 #6      SI1   12    2   19    0     114.422    -12.224      0.068     -1.045      0.500
 SI1  C1 #6      CL1   19    2   12    0     114.422    -12.224      0.062     -0.956      0.500
 CL1  C1 #6      C1B   12    2    2    0     119.238     -0.894      0.068     -0.076      0.500
 C1B  C1 #6      CL1    2    2   12    0     119.238     -0.894      0.033     -0.022      0.300
 SI1  C1 #6      C1B   19    2    2    0     126.340      1.619      0.062      0.127      0.500
 C1B  C1 #6      SI1    2    2   19    0     126.340      1.619      0.033      0.040      0.300
 C1   C1B #7     CL1B   2    2   12    0     119.238     -0.894      0.033     -0.022      0.300
 CL1B C1B #7     C1    12    2    2    0     119.238     -0.894      0.068     -0.076      0.500
 C1   C1B #7     SI1B   2    2   19    0     126.340      1.619      0.033      0.040      0.300
 SI1B C1B #7     C1    19    2    2    0     126.340      1.619      0.062      0.127      0.500
 CL1B C1B #7     SI1B  12    2   19    0     114.422    -12.224      0.068     -1.045      0.500
 SI1B C1B #7     CL1B  19    2   12    0     114.422    -12.224      0.062     -0.956      0.500
 C1B  SI1B #9    CL2B   2   19   12    0     108.737      5.756      0.062      0.225      0.250
 CL2B SI1B #9    C1B   12   19    2    0     108.737      5.756     -0.020     -0.073      0.250
 C1B  SI1B #9    CL3B   2   19   12    0     108.737      5.756      0.062      0.225      0.250
 CL3B SI1B #9    C1B   12   19    2    0     108.737      5.756     -0.020     -0.073      0.250
 C1B  SI1B #9    CL4B   2   19   12    0     111.647      8.666      0.062      0.339      0.250
 CL4B SI1B #9    C1B   12   19    2    0     111.647      8.666     -0.018     -0.100      0.250
 CL2B SI1B #9    CL3B  12   19   12    0     110.946      6.349     -0.020     -0.081      0.250
 CL3B SI1B #9    CL2B  12   19   12    0     110.946      6.349     -0.020     -0.081      0.250
 CL2B SI1B #9    CL4B  12   19   12    0     108.394      3.797     -0.020     -0.048      0.250
 CL4B SI1B #9    CL2B  12   19   12    0     108.394      3.797     -0.018     -0.044      0.250
 CL3B SI1B #9    CL4B  12   19   12    0     108.394      3.797     -0.020     -0.048      0.250
 CL4B SI1B #9    CL3B  12   19   12    0     108.394      3.797     -0.018     -0.044      0.250

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.4746


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   SI1  C1B #7        12  2 19  2         0.000       0.000      0.020
 CL1  C1   C1B  SI1 #5        12  2  2 19         0.000       0.000      0.020
 SI1  C1   C1B  CL1 #1        19  2  2 12         0.000       0.000      0.020
 C1   C1B  CL1B SI1B #9        2  2 12 19         0.000       0.000      0.020
 C1   C1B  SI1B CL1B #8        2  2 19 12         0.000       0.000      0.020
 CL1B C1B  SI1B C1 #6         12  2 19  2         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #6      SI1 #5     CL2      12   2  19  12     0    -119.546     0.000   0.000   0.000   0.000
 CL1  C1 #6      SI1 #5     CL3      12   2  19  12     0     119.546     0.000   0.000   0.000   0.000
 CL1  C1 #6      SI1 #5     CL4      12   2  19  12     0       0.000     0.000   0.000   0.000   0.000
 CL1  C1 #6      C1B #7     CL1B     12   2   2  12     0     180.000     0.000   0.000  12.000   0.000
 CL1  C1 #6      C1B #7     SI1B     12   2   2  19     0       0.000     0.000   0.000  12.000   0.000
 CL2  SI1 #5     C1 #6      C1B      12  19   2   2     0      60.454     0.000   0.000   0.000   0.000
 CL3  SI1 #5     C1 #6      C1B      12  19   2   2     0     -60.454     0.000   0.000   0.000   0.000
 CL4  SI1 #5     C1 #6      C1B      12  19   2   2     0     180.000     0.000   0.000   0.000   0.000
 SI1  C1 #6      C1B #7     CL1B     19   2   2  12     0       0.000     0.000   0.000  12.000   0.000
 SI1  C1 #6      C1B #7     SI1B     19   2   2  19     0    -180.000     0.000   0.000  12.000   0.000
 C1   C1B #7     SI1B #9    CL2B      2   2  19  12     0     -60.454     0.000   0.000   0.000   0.000
 C1   C1B #7     SI1B #9    CL3B      2   2  19  12     0      60.454     0.000   0.000   0.000   0.000
 C1   C1B #7     SI1B #9    CL4B      2   2  19  12     0     180.000     0.000   0.000   0.000   0.000
 CL1B C1B #7     SI1B #9    CL2B     12   2  19  12     0     119.546     0.000   0.000   0.000   0.000
 CL1B C1B #7     SI1B #9    CL3B     12   2  19  12     0    -119.546     0.000   0.000   0.000   0.000
 CL1B C1B #7     SI1B #9    CL4B     12   2  19  12     0       0.000     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    22.143     8.402    29.863   -21.461    13.741     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      4.482   -0.219    0.084   -0.302    2.847  4.089  0.276 
 CL3 #3     CL1 #1      4.482   -0.219    0.084   -0.302    2.847  4.089  0.276 
 CL4 #4     CL1 #1      3.372    0.919    2.852   -1.933    3.771  4.089  0.276 
 C1B #7     CL2 #2      3.734   -0.038    0.499   -0.537    2.168  4.142  0.136 
 C1B #7     CL3 #3      3.734   -0.038    0.499   -0.537    2.168  4.142  0.136 
 C1B #7     CL4 #4      4.551   -0.107    0.040   -0.147    1.783  4.142  0.136 
 CL1B #8    CL1 #1      4.407   -0.233    0.104   -0.338    1.095  4.089  0.276 
 CL1B #8    CL2 #2      3.564    0.155    1.506   -1.351    4.761  4.089  0.276 
 CL1B #8    CL3 #3      3.564    0.155    1.506   -1.351    4.761  4.089  0.276 
 CL1B #8    SI1 #5      3.350    4.324    7.569   -3.246  -13.736  4.534  0.229 
 SI1B #9    CL1 #1      3.350    4.324    7.569   -3.246  -13.736  4.534  0.229 
 SI1B #9    CL2 #2      5.472   -0.113    0.019   -0.133  -29.809  4.534  0.229 
 SI1B #9    CL3 #3      5.472   -0.113    0.019   -0.133  -29.809  4.534  0.229 
 SI1B #9    SI1 #5      4.687   -0.242    0.373   -0.615   94.310  4.835  0.251 
 CL2B #10   CL1 #1      3.564    0.155    1.506   -1.351    4.761  4.089  0.276 
 CL2B #10   SI1 #5      5.472   -0.113    0.019   -0.133  -29.809  4.534  0.229 
 CL2B #10   C1 #6       3.734   -0.038    0.499   -0.537    2.168  4.142  0.136 
 CL2B #10   CL1B #8     4.482   -0.219    0.084   -0.302    2.847  4.089  0.276 
 CL3B #11   CL1 #1      3.564    0.155    1.506   -1.351    4.761  4.089  0.276 
 CL3B #11   SI1 #5      5.472   -0.113    0.019   -0.133  -29.809  4.534  0.229 
 CL3B #11   C1 #6       3.734   -0.038    0.499   -0.537    2.168  4.142  0.136 
 CL3B #11   CL1B #8     4.482   -0.219    0.084   -0.302    2.847  4.089  0.276 
 CL4B #12   C1 #6       4.551   -0.107    0.040   -0.147    1.783  4.142  0.136 
 CL4B #12   CL1B #8     3.372    0.919    2.852   -1.933    3.771  4.089  0.276 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115541

 
 
 New Structure Name/Conformational Index: FBATNB

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2         1    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8         1
 C9 #9         1    C10 #10       1    F1 #11       11    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20        5
 H10 #21       5    H11 #22       5    N1 #23       40    N2 #24       45
 N3 #25       45    N4 #26       45    O1 #27       32    O2 #28       32
 O3 #29       32    O4 #30       32    O5 #31       32    O6 #32       32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CR     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CR  
 C9 #9       CR     C10 #10     CR     F1 #11      F      H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HC  
 H10 #21     HC     H11 #22     HC     N1 #23      NC=C   N2 #24      NO2 
 N3 #25      NO2    N4 #26      NO2    O1 #27      O2N    O2 #28      O2N 
 O3 #29      O2N    O4 #30      O2N    O5 #31      O2N    O6 #32      O2N 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2      0.000    C3 #3      0.133    C4 #4     -0.150
 C5 #5      0.133    C6 #6     -0.150    C7 #7      0.133    C8 #8      0.369
 C9 #9      0.000    C10 #10    0.000    F1 #11    -0.053    H1 #12     0.150
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.150    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H11 #22    0.000    N1 #23    -0.416    N2 #24     0.907
 N3 #25     0.907    N4 #26     0.907    O1 #27    -0.520    O2 #28    -0.520
 O3 #29    -0.520    O4 #30    -0.520    O5 #31    -0.520    O6 #32    -0.520
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    F1 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H11 #22    0.000    N1 #23     0.000    N2 #24     0.000
 N3 #25     0.000    N4 #26     0.000    O1 #27     0.000    O2 #28     0.000
 O3 #29     0.000    O4 #30     0.000    O5 #31     0.000    O6 #32     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    112.60951
 
 Bond Stretching          4.86268
 Angle Bending           15.26109
 Out-of-Plane Bending    -0.40867
 Stretch-Bend             2.31258
 Bond Torsion
     Rotatable Bonds     24.14330
     Ring Bonds           0.48748
     Total Torsion       24.63079
 Nonbonded
     vdW Repulsion       87.04655
     vdW Attraction     -47.92336
     Net vdW             39.12319
 Electrostatic           26.82786
 
     RMS gradient =  2.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C3 #3         37   37     0      1.413    1.374    0.039     0.570     5.573
 C1 #1      C7 #7         37   37     0      1.418    1.374    0.044     0.717     5.573
 C1 #1      N1 #23        37   40     0      1.401    1.398    0.003     0.003     6.168
 C2 #2      C8 #8          1    1     0      1.532    1.508    0.024     0.169     4.258
 C2 #2      H2 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #2      H3 #14         1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #2      H11 #22        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #3      C4 #4         37   37     0      1.413    1.374    0.039     0.557     5.573
 C3 #3      N2 #24        37   45     0      1.449    1.431    0.018     0.111     4.705
 C4 #4      C5 #5         37   37     0      1.394    1.374    0.020     0.154     5.573
 C4 #4      H1 #12        37    5     0      1.091    1.084    0.007     0.019     5.306
 C5 #5      C6 #6         37   37     0      1.393    1.374    0.019     0.133     5.573
 C5 #5      N3 #25        37   45     0      1.469    1.431    0.038     0.444     4.705
 C6 #6      C7 #7         37   37     0      1.410    1.374    0.036     0.483     5.573
 C6 #6      H4 #15        37    5     0      1.091    1.084    0.007     0.017     5.306
 C7 #7      N4 #26        37   45     0      1.456    1.431    0.025     0.196     4.705
 C8 #8      C9 #9          1    1     0      1.536    1.508    0.028     0.223     4.258
 C8 #8      C10 #10        1    1     0      1.543    1.508    0.035     0.354     4.258
 C8 #8      N1 #23         1   40     0      1.490    1.446    0.044     0.624     4.922
 C9 #9      H5 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H6 #17         1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #9      H7 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H8 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #10    H9 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #10    H10 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 F1 #11     N1 #23        11   40     0      1.437    1.440   -0.003     0.003     4.187
 N2 #24     O1 #27        45   32     0      1.237    1.233    0.004     0.009     9.420
 N2 #24     O2 #28        45   32     0      1.236    1.233    0.003     0.008     9.420
 N3 #25     O3 #29        45   32     0      1.237    1.233    0.004     0.012     9.420
 N3 #25     O4 #30        45   32     0      1.237    1.233    0.004     0.012     9.420
 N4 #26     O5 #31        45   32     0      1.238    1.233    0.005     0.018     9.420
 N4 #26     O6 #32        45   32     0      1.236    1.233    0.003     0.005     9.420

      TOTAL BOND STRAIN ENERGY =     4.8627


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   C1 #1      C7    37   37   37    0     113.689    119.977     -6.288      0.605      0.669
 C3   C1 #1      N1    37   37   40    0     126.587    121.633      4.954      0.543      1.045
 C7   C1 #1      N1    37   37   40    0     119.664    121.633     -1.969      0.090      1.045
 C8   C2 #2      H2     1    1    5    0     111.612    110.549      1.063      0.016      0.636
 C8   C2 #2      H3     1    1    5    0     111.017    110.549      0.468      0.003      0.636
 C8   C2 #2      H11    1    1    5    0     111.364    110.549      0.815      0.009      0.636
 H2   C2 #2      H3     5    1    5    0     107.126    108.836     -1.710      0.033      0.516
 H2   C2 #2      H11    5    1    5    0     108.597    108.836     -0.239      0.001      0.516
 H3   C2 #2      H11    5    1    5    0     106.910    108.836     -1.926      0.043      0.516
 C1   C3 #3      C4    37   37   37    0     123.682    119.977      3.705      0.196      0.669
 C1   C3 #3      N2    37   37   45    0     122.381    112.337     10.044      2.291      1.114
 C4   C3 #3      N2    37   37   45    0     113.924    112.337      1.587      0.061      1.114
 C3   C4 #4      C5    37   37   37    0     119.414    119.977     -0.563      0.005      0.669
 C3   C4 #4      H1    37   37    5    0     119.737    120.571     -0.834      0.009      0.563
 C5   C4 #4      H1    37   37    5    0     120.845    120.571      0.274      0.001      0.563
 C4   C5 #5      C6    37   37   37    0     119.931    119.977     -0.046      0.000      0.669
 C4   C5 #5      N3    37   37   45    0     120.015    112.337      7.678      1.362      1.114
 C6   C5 #5      N3    37   37   45    0     120.041    112.337      7.704      1.371      1.114
 C5   C6 #6      C7    37   37   37    0     118.940    119.977     -1.037      0.016      0.669
 C5   C6 #6      H4    37   37    5    0     121.039    120.571      0.468      0.003      0.563
 C7   C6 #6      H4    37   37    5    0     120.011    120.571     -0.560      0.004      0.563
 C1   C7 #7      C6    37   37   37    0     124.196    119.977      4.219      0.253      0.669
 C1   C7 #7      N4    37   37   45    0     120.400    112.337      8.063      1.498      1.114
 C6   C7 #7      N4    37   37   45    0     115.327    112.337      2.990      0.214      1.114
 C2   C8 #8      C9     1    1    1    0     108.813    109.608     -0.795      0.012      0.851
 C2   C8 #8      C10    1    1    1    0     108.700    109.608     -0.907      0.015      0.851
 C2   C8 #8      N1     1    1   40    0     112.780    108.678      4.102      0.405      1.130
 C9   C8 #8      C10    1    1    1    0     107.607    109.608     -2.001      0.076      0.851
 C9   C8 #8      N1     1    1   40    0     111.732    108.678      3.054      0.226      1.130
 C10  C8 #8      N1     1    1   40    0     107.028    108.678     -1.650      0.068      1.130
 C8   C9 #9      H5     1    1    5    0     111.381    110.549      0.832      0.010      0.636
 C8   C9 #9      H6     1    1    5    0     110.993    110.549      0.444      0.003      0.636
 C8   C9 #9      H7     1    1    5    0     111.849    110.549      1.300      0.023      0.636
 H5   C9 #9      H6     5    1    5    0     106.962    108.836     -1.874      0.040      0.516
 H5   C9 #9      H7     5    1    5    0     108.380    108.836     -0.456      0.002      0.516
 H6   C9 #9      H7     5    1    5    0     107.046    108.836     -1.790      0.037      0.516
 C8   C10 #10    H8     1    1    5    0     111.467    110.549      0.918      0.012      0.636
 C8   C10 #10    H9     1    1    5    0     111.058    110.549      0.509      0.004      0.636
 C8   C10 #10    H10    1    1    5    0     111.383    110.549      0.834      0.010      0.636
 H8   C10 #10    H9     5    1    5    0     107.279    108.836     -1.557      0.028      0.516
 H8   C10 #10    H10    5    1    5    0     107.567    108.836     -1.269      0.018      0.516
 H9   C10 #10    H10    5    1    5    0     107.893    108.836     -0.943      0.010      0.516
 C1   N1 #23     C8    37   40    1    0     123.770    107.349     16.421      4.370      0.835
 C1   N1 #23     F1    37   40   11    0     105.770    101.687      4.083      0.549      1.546
 C8   N1 #23     F1     1   40   11    0     105.821    104.665      1.156      0.042      1.436
 C3   N2 #24     O1    37   45   32    0     116.625    117.857     -1.232      0.044      1.298
 C3   N2 #24     O2    37   45   32    0     116.894    117.857     -0.963      0.027      1.298
 O1   N2 #24     O2    32   45   32    0     126.218    128.036     -1.818      0.108      1.467
 C5   N3 #25     O3    37   45   32    0     117.433    117.857     -0.424      0.005      1.298
 C5   N3 #25     O4    37   45   32    0     117.449    117.857     -0.408      0.005      1.298
 O3   N3 #25     O4    32   45   32    0     125.117    128.036     -2.919      0.280      1.467
 C7   N4 #26     O5    37   45   32    0     116.388    117.857     -1.469      0.062      1.298
 C7   N4 #26     O6    37   45   32    0     117.622    117.857     -0.235      0.002      1.298
 O5   N4 #26     O6    32   45   32    0     125.929    128.036     -2.107      0.145      1.467

     TOTAL ANGLE STRAIN ENERGY =    15.2611


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   C1 #1      C7    37   37   37    0     113.689     -6.288      0.039      0.254     -0.411
 C7   C1 #1      C3    37   37   37    0     113.689     -6.288      0.044      0.287     -0.411
 C3   C1 #1      N1    37   37   40    0     126.587      4.954      0.039      0.209      0.429
 N1   C1 #1      C3    40   37   37    0     126.587      4.954      0.003      0.030      0.901
 C7   C1 #1      N1    37   37   40    0     119.664     -1.969      0.044     -0.094      0.429
 N1   C1 #1      C7    40   37   37    0     119.664     -1.969      0.003     -0.012      0.901
 C8   C2 #2      H2     1    1    5    0     111.612      1.063      0.024      0.015      0.227
 H2   C2 #2      C8     5    1    1    0     111.612      1.063      0.002      0.000      0.070
 C8   C2 #2      H3     1    1    5    0     111.017      0.468      0.024      0.006      0.227
 H3   C2 #2      C8     5    1    1    0     111.017      0.468      0.003      0.000      0.070
 C8   C2 #2      H11    1    1    5    0     111.364      0.815      0.024      0.011      0.227
 H11  C2 #2      C8     5    1    1    0     111.364      0.815      0.001      0.000      0.070
 H2   C2 #2      H3     5    1    5    0     107.126     -1.710      0.002     -0.001      0.115
 H3   C2 #2      H2     5    1    5    0     107.126     -1.710      0.003     -0.002      0.115
 H2   C2 #2      H11    5    1    5    0     108.597     -0.239      0.002      0.000      0.115
 H11  C2 #2      H2     5    1    5    0     108.597     -0.239      0.001      0.000      0.115
 H3   C2 #2      H11    5    1    5    0     106.910     -1.926      0.003     -0.002      0.115
 H11  C2 #2      H3     5    1    5    0     106.910     -1.926      0.001     -0.001      0.115
 C1   C3 #3      C4    37   37   37    0     123.682      3.705      0.039     -0.150     -0.411
 C4   C3 #3      C1    37   37   37    0     123.682      3.705      0.039     -0.148     -0.411
 C1   C3 #3      N2    37   37   45    0     122.381     10.044      0.039      0.297      0.300
 N2   C3 #3      C1    45   37   37    0     122.381     10.044      0.018      0.140      0.300
 C4   C3 #3      N2    37   37   45    0     113.924      1.587      0.039      0.046      0.300
 N2   C3 #3      C4    45   37   37    0     113.924      1.587      0.018      0.022      0.300
 C3   C4 #4      C5    37   37   37    0     119.414     -0.563      0.039      0.023     -0.411
 C5   C4 #4      C3    37   37   37    0     119.414     -0.563      0.020      0.012     -0.411
 C3   C4 #4      H1    37   37    5    0     119.737     -0.834      0.039     -0.020      0.250
 H1   C4 #4      C3     5   37   37    0     119.737     -0.834      0.007     -0.004      0.279
 C5   C4 #4      H1    37   37    5    0     120.845      0.274      0.020      0.003      0.250
 H1   C4 #4      C5     5   37   37    0     120.845      0.274      0.007      0.001      0.279
 C4   C5 #5      C6    37   37   37    0     119.931     -0.046      0.020      0.001     -0.411
 C6   C5 #5      C4    37   37   37    0     119.931     -0.046      0.019      0.001     -0.411
 C4   C5 #5      N3    37   37   45    0     120.015      7.678      0.020      0.115      0.300
 N3   C5 #5      C4    45   37   37    0     120.015      7.678      0.038      0.218      0.300
 C6   C5 #5      N3    37   37   45    0     120.041      7.704      0.019      0.108      0.300
 N3   C5 #5      C6    45   37   37    0     120.041      7.704      0.038      0.218      0.300
 C5   C6 #6      C7    37   37   37    0     118.940     -1.037      0.019      0.020     -0.411
 C7   C6 #6      C5    37   37   37    0     118.940     -1.037      0.036      0.039     -0.411
 C5   C6 #6      H4    37   37    5    0     121.039      0.468      0.019      0.005      0.250
 H4   C6 #6      C5     5   37   37    0     121.039      0.468      0.007      0.002      0.279
 C7   C6 #6      H4    37   37    5    0     120.011     -0.560      0.036     -0.013      0.250
 H4   C6 #6      C7     5   37   37    0     120.011     -0.560      0.007     -0.003      0.279
 C1   C7 #7      C6    37   37   37    0     124.196      4.219      0.044     -0.192     -0.411
 C6   C7 #7      C1    37   37   37    0     124.196      4.219      0.036     -0.157     -0.411
 C1   C7 #7      N4    37   37   45    0     120.400      8.063      0.044      0.268      0.300
 N4   C7 #7      C1    45   37   37    0     120.400      8.063      0.025      0.150      0.300
 C6   C7 #7      N4    37   37   45    0     115.327      2.990      0.036      0.081      0.300
 N4   C7 #7      C6    45   37   37    0     115.327      2.990      0.025      0.056      0.300
 C2   C8 #8      C9     1    1    1    0     108.813     -0.795      0.024     -0.010      0.206
 C9   C8 #8      C2     1    1    1    0     108.813     -0.795      0.028     -0.011      0.206
 C2   C8 #8      C10    1    1    1    0     108.700     -0.907      0.024     -0.011      0.206
 C10  C8 #8      C2     1    1    1    0     108.700     -0.907      0.035     -0.017      0.206
 C2   C8 #8      N1     1    1   40    0     112.780      4.102      0.024      0.074      0.300
 N1   C8 #8      C2    40    1    1    0     112.780      4.102      0.044      0.136      0.300
 C9   C8 #8      C10    1    1    1    0     107.607     -2.001      0.028     -0.029      0.206
 C10  C8 #8      C9     1    1    1    0     107.607     -2.001      0.035     -0.036      0.206
 C9   C8 #8      N1     1    1   40    0     111.732      3.054      0.028      0.064      0.300
 N1   C8 #8      C9    40    1    1    0     111.732      3.054      0.044      0.101      0.300
 C10  C8 #8      N1     1    1   40    0     107.028     -1.650      0.035     -0.044      0.300
 N1   C8 #8      C10   40    1    1    0     107.028     -1.650      0.044     -0.055      0.300
 C8   C9 #9      H5     1    1    5    0     111.381      0.832      0.028      0.013      0.227
 H5   C9 #9      C8     5    1    1    0     111.381      0.832      0.002      0.000      0.070
 C8   C9 #9      H6     1    1    5    0     110.993      0.444      0.028      0.007      0.227
 H6   C9 #9      C8     5    1    1    0     110.993      0.444      0.004      0.000      0.070
 C8   C9 #9      H7     1    1    5    0     111.849      1.300      0.028      0.021      0.227
 H7   C9 #9      C8     5    1    1    0     111.849      1.300      0.002      0.000      0.070
 H5   C9 #9      H6     5    1    5    0     106.962     -1.874      0.002     -0.001      0.115
 H6   C9 #9      H5     5    1    5    0     106.962     -1.874      0.004     -0.002      0.115
 H5   C9 #9      H7     5    1    5    0     108.380     -0.456      0.002      0.000      0.115
 H7   C9 #9      H5     5    1    5    0     108.380     -0.456      0.002      0.000      0.115
 H6   C9 #9      H7     5    1    5    0     107.046     -1.790      0.004     -0.002      0.115
 H7   C9 #9      H6     5    1    5    0     107.046     -1.790      0.002     -0.001      0.115
 C8   C10 #10    H8     1    1    5    0     111.467      0.918      0.035      0.018      0.227
 H8   C10 #10    C8     5    1    1    0     111.467      0.918      0.003      0.000      0.070
 C8   C10 #10    H9     1    1    5    0     111.058      0.509      0.035      0.010      0.227
 H9   C10 #10    C8     5    1    1    0     111.058      0.509      0.003      0.000      0.070
 C8   C10 #10    H10    1    1    5    0     111.383      0.834      0.035      0.017      0.227
 H10  C10 #10    C8     5    1    1    0     111.383      0.834      0.003      0.000      0.070
 H8   C10 #10    H9     5    1    5    0     107.279     -1.557      0.003     -0.001      0.115
 H9   C10 #10    H8     5    1    5    0     107.279     -1.557      0.003     -0.002      0.115
 H8   C10 #10    H10    5    1    5    0     107.567     -1.269      0.003     -0.001      0.115
 H10  C10 #10    H8     5    1    5    0     107.567     -1.269      0.003     -0.001      0.115
 H9   C10 #10    H10    5    1    5    0     107.893     -0.943      0.003     -0.001      0.115
 H10  C10 #10    H9     5    1    5    0     107.893     -0.943      0.003     -0.001      0.115
 C1   N1 #23     C8    37   40    1    0     123.770     16.421      0.003      0.065      0.590
 C8   N1 #23     C1     1   40   37    0     123.770     16.421      0.044      0.277      0.153
 C1   N1 #23     F1    37   40   11    0     105.770      4.083      0.003      0.008      0.300
 F1   N1 #23     C1    11   40   37    0     105.770      4.083     -0.003     -0.009      0.300
 C8   N1 #23     F1     1   40   11    0     105.821      1.156      0.044      0.038      0.300
 F1   N1 #23     C8    11   40    1    0     105.821      1.156     -0.003     -0.003      0.300
 C3   N2 #24     O1    37   45   32    0     116.625     -1.232      0.018     -0.017      0.300
 O1   N2 #24     C3    32   45   37    0     116.625     -1.232      0.004     -0.003      0.300
 C3   N2 #24     O2    37   45   32    0     116.894     -0.963      0.018     -0.013      0.300
 O2   N2 #24     C3    32   45   37    0     116.894     -0.963      0.003     -0.002      0.300
 O1   N2 #24     O2    32   45   32    0     126.218     -1.818      0.004     -0.005      0.300
 O2   N2 #24     O1    32   45   32    0     126.218     -1.818      0.003     -0.005      0.300
 C5   N3 #25     O3    37   45   32    0     117.433     -0.424      0.038     -0.012      0.300
 O3   N3 #25     C5    32   45   37    0     117.433     -0.424      0.004     -0.001      0.300
 C5   N3 #25     O4    37   45   32    0     117.449     -0.408      0.038     -0.012      0.300
 O4   N3 #25     C5    32   45   37    0     117.449     -0.408      0.004     -0.001      0.300
 O3   N3 #25     O4    32   45   32    0     125.117     -2.919      0.004     -0.009      0.300
 O4   N3 #25     O3    32   45   32    0     125.117     -2.919      0.004     -0.009      0.300
 C7   N4 #26     O5    37   45   32    0     116.388     -1.469      0.025     -0.027      0.300
 O5   N4 #26     C7    32   45   37    0     116.388     -1.469      0.005     -0.006      0.300
 C7   N4 #26     O6    37   45   32    0     117.622     -0.235      0.025     -0.004      0.300
 O6   N4 #26     C7    32   45   37    0     117.622     -0.235      0.003      0.000      0.300
 O5   N4 #26     O6    32   45   32    0     125.929     -2.107      0.005     -0.008      0.300
 O6   N4 #26     O5    32   45   32    0     125.929     -2.107      0.003     -0.004      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.3126


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C1   C7   N1 #23        37 37 37 40        -2.287       0.005      0.046
 C3   C1   N1   C7 #7         37 37 40 37         2.609       0.007      0.046
 C7   C1   N1   C3 #3         37 37 40 37        -2.410       0.006      0.046
 C1   C3   C4   N2 #24        37 37 37 45         1.187       0.001      0.035
 C1   C3   N2   C4 #4         37 37 45 37        -1.170       0.001      0.035
 C4   C3   N2   C1 #1         37 37 45 37         1.081       0.001      0.035
 C3   C4   C5   H1 #12        37 37 37  5         0.623       0.000      0.015
 C3   C4   H1   C5 #5         37 37  5 37        -0.625       0.000      0.015
 C5   C4   H1   C3 #3         37 37  5 37         0.632       0.000      0.015
 C4   C5   C6   N3 #25        37 37 37 45         1.139       0.001      0.035
 C4   C5   N3   C6 #6         37 37 45 37        -1.140       0.001      0.035
 C6   C5   N3   C4 #4         37 37 45 37         1.141       0.001      0.035
 C5   C6   C7   H4 #15        37 37 37  5         0.987       0.000      0.015
 C5   C6   H4   C7 #7         37 37  5 37        -1.008       0.000      0.015
 C7   C6   H4   C5 #5         37 37  5 37         0.997       0.000      0.015
 C1   C7   C6   N4 #26        37 37 37 45        -2.873       0.006      0.035
 C1   C7   N4   C6 #6         37 37 45 37         2.755       0.006      0.035
 C6   C7   N4   C1 #1         37 37 45 37        -2.629       0.005      0.035
 C1   N1   C8   F1 #11        37 40  1 11        54.716      -0.328     -0.005
 C1   N1   F1   C8 #8         37 40 11  1       -44.838      -0.220     -0.005
 C8   N1   F1   C1 #1          1 40 11 37        44.853      -0.221     -0.005
 C3   N2   O1   O2 #28        37 45 32 32         4.919       0.080      0.150
 C3   N2   O2   O1 #27        37 45 32 32        -4.931       0.080      0.150
 O1   N2   O2   C3 #3         32 45 32 37         5.452       0.098      0.150
 C5   N3   O3   O4 #30        37 45 32 32         0.139       0.000      0.150
 C5   N3   O4   O3 #29        37 45 32 32        -0.139       0.000      0.150
 O3   N3   O4   C5 #5         32 45 32 37         0.151       0.000      0.150
 C7   N4   O5   O6 #32        37 45 32 32        -2.371       0.018      0.150
 C7   N4   O6   O5 #31        37 45 32 32         2.398       0.019      0.150
 O5   N4   O6   C7 #7         32 45 32 37        -2.624       0.023      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4087


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C3 #3      C4 #4      C5       37  37  37  37     0      -1.513     0.005   0.000   7.000   0.000
 C1   C3 #3      C4 #4      H1       37  37  37   5     0     179.204     0.001   0.000   7.000   0.000
 C1   C3 #3      N2 #24     O1       37  37  45  32     0     -97.622     1.768   0.000   1.800   0.000
 C1   C3 #3      N2 #24     O2       37  37  45  32     0      87.896     1.798   0.000   1.800   0.000
 C1   C7 #7      C6 #6      C5       37  37  37  37     0       1.812     0.007   0.000   7.000   0.000
 C1   C7 #7      C6 #6      H4       37  37  37   5     0    -179.327     0.001   0.000   7.000   0.000
 C1   C7 #7      N4 #26     O5       37  37  45  32     0     123.063     1.264   0.000   1.800   0.000
 C1   C7 #7      N4 #26     O6       37  37  45  32     0     -59.614     1.339   0.000   1.800   0.000
 C1   N1 #23     C8 #8      C2       37  40   1   1     0     -64.310     0.003   0.000   0.000   0.250
 C1   N1 #23     C8 #8      C9       37  40   1   1     0      58.641     0.000   0.000   0.000   0.250
 C1   N1 #23     C8 #8      C10      37  40   1   1     0     176.198     0.002   0.000   0.000   0.250
 C2   C8 #8      C9 #9      H5        1   1   1   5     0    -175.271     0.001   0.639  -0.630   0.264
 C2   C8 #8      C9 #9      H6        1   1   1   5     0     -56.206     0.065   0.639  -0.630   0.264
 C2   C8 #8      C9 #9      H7        1   1   1   5     0      63.275    -0.037   0.639  -0.630   0.264
 C2   C8 #8      C10 #10    H8        1   1   1   5     0     -59.431     0.015   0.639  -0.630   0.264
 C2   C8 #8      C10 #10    H9        1   1   1   5     0    -178.995     0.000   0.639  -0.630   0.264
 C2   C8 #8      C10 #10    H10       1   1   1   5     0      60.719    -0.003   0.639  -0.630   0.264
 C2   C8 #8      N1 #23     F1        1   1  40  11     0      57.648     0.001   0.000   0.000   0.250
 C3   C1 #1      C7 #7      C6       37  37  37  37     0      -4.235     0.038   0.000   7.000   0.000
 C3   C1 #1      C7 #7      N4       37  37  37  45     0     172.433     0.121   0.000   7.000   0.000
 C3   C1 #1      N1 #23     C8       37  37  40   1     0      90.430     4.525   0.000   4.336   0.370
 C3   C1 #1      N1 #23     F1       37  37  40  11     0     -31.551     1.095   0.000   4.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -1.281     0.003   0.000   7.000   0.000
 C3   C4 #4      C5 #5      N3       37  37  37  45     0    -179.965     0.000   0.000   7.000   0.000
 C4   C3 #3      C1 #1      C7       37  37  37  37     0       4.064     0.035   0.000   7.000   0.000
 C4   C3 #3      C1 #1      N1       37  37  37  40     0    -178.785     0.003   0.000   7.000   0.000
 C4   C3 #3      N2 #24     O1       37  37  45  32     0      83.658     1.778   0.000   1.800   0.000
 C4   C3 #3      N2 #24     O2       37  37  45  32     0     -90.824     1.800   0.000   1.800   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0       1.138     0.003   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H4       37  37  37   5     0    -177.710     0.011   0.000   7.000   0.000
 C4   C5 #5      N3 #25     O3       37  37  45  32     0      -3.256     0.006   0.000   1.800   0.000
 C4   C5 #5      N3 #25     O4       37  37  45  32     0     176.900     0.005   0.000   1.800   0.000
 C5   C4 #4      C3 #3      N2       37  37  37  45     0     177.188     0.017   0.000   7.000   0.000
 C5   C6 #6      C7 #7      N4       37  37  37  45     0    -175.008     0.053   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H1       37  37  37   5     0     177.994     0.009   0.000   7.000   0.000
 C6   C5 #5      N3 #25     O3       37  37  45  32     0     178.061     0.002   0.000   1.800   0.000
 C6   C5 #5      N3 #25     O4       37  37  45  32     0      -1.783     0.002   0.000   1.800   0.000
 C6   C7 #7      C1 #1      N1       37  37  37  40     0     178.397     0.005   0.000   7.000   0.000
 C6   C7 #7      N4 #26     O5       37  37  45  32     0     -59.986     1.350   0.000   1.800   0.000
 C6   C7 #7      N4 #26     O6       37  37  45  32     0     117.337     1.420   0.000   1.800   0.000
 C7   C1 #1      C3 #3      N2       37  37  37  45     0    -174.530     0.064   0.000   7.000   0.000
 C7   C1 #1      N1 #23     C8       37  37  40   1     0     -92.573     4.537   0.000   4.336   0.370
 C7   C1 #1      N1 #23     F1       37  37  40  11     0     145.446     1.287   0.000   4.000   0.000
 C7   C6 #6      C5 #5      N3       37  37  37  45     0     179.822     0.000   0.000   7.000   0.000
 C9   C8 #8      C2 #2      H2        1   1   1   5     0     179.652     0.000   0.639  -0.630   0.264
 C9   C8 #8      C2 #2      H3        1   1   1   5     0      60.211     0.004   0.639  -0.630   0.264
 C9   C8 #8      C2 #2      H11       1   1   1   5     0     -58.794     0.024   0.639  -0.630   0.264
 C9   C8 #8      C10 #10    H8        1   1   1   5     0    -177.116     0.000   0.639  -0.630   0.264
 C9   C8 #8      C10 #10    H9        1   1   1   5     0      63.320    -0.038   0.639  -0.630   0.264
 C9   C8 #8      C10 #10    H10       1   1   1   5     0     -56.966     0.053   0.639  -0.630   0.264
 C9   C8 #8      N1 #23     F1        1   1  40  11     0    -179.402     0.000   0.000   0.000   0.250
 C10  C8 #8      C2 #2      H2        1   1   1   5     0      62.735    -0.031   0.639  -0.630   0.264
 C10  C8 #8      C2 #2      H3        1   1   1   5     0     -56.706     0.057   0.639  -0.630   0.264
 C10  C8 #8      C2 #2      H11       1   1   1   5     0    -175.710     0.001   0.639  -0.630   0.264
 C10  C8 #8      C9 #9      H5        1   1   1   5     0     -57.659     0.042   0.639  -0.630   0.264
 C10  C8 #8      C9 #9      H6        1   1   1   5     0      61.406    -0.013   0.639  -0.630   0.264
 C10  C8 #8      C9 #9      H7        1   1   1   5     0    -179.113     0.000   0.639  -0.630   0.264
 C10  C8 #8      N1 #23     F1        1   1  40  11     0     -61.844     0.001   0.000   0.000   0.250
 H1   C4 #4      C3 #3      N2        5  37  37  45     0      -2.095     0.009   0.000   7.000   0.000
 H1   C4 #4      C5 #5      N3        5  37  37  45     0      -0.691     0.001   0.000   7.000   0.000
 H2   C2 #2      C8 #8      N1        5   1   1  40     0     -55.784     0.004   0.000   0.000   0.300
 H3   C2 #2      C8 #8      N1        5   1   1  40     0    -175.225     0.005   0.000   0.000   0.300
 H4   C6 #6      C5 #5      N3        5  37  37  45     0       0.974     0.002   0.000   7.000   0.000
 H4   C6 #6      C7 #7      N4        5  37  37  45     0       3.852     0.032   0.000   7.000   0.000
 H5   C9 #9      C8 #8      N1        5   1   1  40     0      59.550     0.000   0.000   0.000   0.300
 H6   C9 #9      C8 #8      N1        5   1   1  40     0     178.615     0.000   0.000   0.000   0.300
 H7   C9 #9      C8 #8      N1        5   1   1  40     0     -61.904     0.001   0.000   0.000   0.300
 H8   C10 #10    C8 #8      N1        5   1   1  40     0      62.654     0.001   0.000   0.000   0.300
 H9   C10 #10    C8 #8      N1        5   1   1  40     0     -56.910     0.002   0.000   0.000   0.300
 H10  C10 #10    C8 #8      N1        5   1   1  40     0    -177.196     0.002   0.000   0.000   0.300
 H11  C2 #2      C8 #8      N1        5   1   1  40     0      65.771     0.007   0.000   0.000   0.300
 N1   C1 #1      C3 #3      N2       40  37  37  45     0       2.621     0.015   0.000   7.000   0.000
 N1   C1 #1      C7 #7      N4       40  37  37  45     0      -4.935     0.052   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    24.6308


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    90.094    39.123    87.047   -47.923    26.828    24.143

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #2      C1 #1       3.180    0.591    1.255   -0.664    0.000  4.075  0.067 
 C3 #3      C2 #2       3.565    0.030    0.347   -0.318    0.000  4.075  0.067 
 C5 #5      C1 #1       2.881    2.916    4.441   -1.526    1.130  4.193  0.068 
 C6 #6      C3 #3       2.783    4.127    6.030   -1.903   -1.754  4.193  0.068 
 C7 #7      C2 #2       4.285   -0.061    0.035   -0.096    0.000  4.075  0.067 
 C7 #7      C4 #4       2.771    4.306    6.262   -1.957   -1.762  4.193  0.068 
 C8 #8      C3 #3       3.503    0.071    0.426   -0.356    3.441  4.075  0.067 
 C8 #8      C7 #7       3.432    0.135    0.541   -0.406    3.511  4.075  0.067 
 C9 #9      C1 #1       3.116    0.796    1.552   -0.757    0.000  4.075  0.067 
 C9 #9      C3 #3       4.214   -0.064    0.043   -0.107    0.000  4.075  0.067 
 C9 #9      C6 #6       4.574   -0.048    0.015   -0.062    0.000  4.075  0.067 
 C9 #9      C7 #7       3.415    0.153    0.572   -0.419    0.000  4.075  0.067 
 C10 #10    C1 #1       3.790   -0.048    0.166   -0.214    0.000  4.075  0.067 
 C10 #10    C7 #7       4.628   -0.045    0.013   -0.058    0.000  4.075  0.067 
 F1 #11     C2 #2       2.818    0.445    0.955   -0.509    0.000  3.604  0.052 
 F1 #11     C3 #3       2.731    1.161    1.911   -0.749   -0.631  3.797  0.045 
 F1 #11     C4 #4       4.115   -0.037    0.016   -0.053    0.634  3.797  0.045 
 F1 #11     C7 #7       3.529   -0.032    0.112   -0.144   -0.491  3.797  0.045 
 F1 #11     C9 #9       3.728   -0.049    0.033   -0.083    0.000  3.604  0.052 
 F1 #11     C10 #10     2.758    0.610    1.195   -0.584    0.000  3.604  0.052 
 H1 #12     C1 #1       3.465   -0.012    0.076   -0.089    1.063  3.793  0.025 
 H1 #12     C6 #6       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H1 #12     C7 #7       3.861   -0.024    0.020   -0.044    1.694  3.793  0.025 
 H2 #13     C1 #1       3.468   -0.013    0.075   -0.088    0.000  3.793  0.025 
 H2 #13     C3 #3       3.596   -0.021    0.048   -0.070    0.000  3.793  0.025 
 H2 #13     C9 #9       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H2 #13     C10 #10     2.778    0.294    0.595   -0.301    0.000  3.599  0.028 
 H2 #13     F1 #11      2.476    0.113    0.380   -0.267    0.000  2.981  0.040 
 H3 #14     C9 #9       2.746    0.346    0.670   -0.324    0.000  3.599  0.028 
 H3 #14     C10 #10     2.720    0.395    0.739   -0.344    0.000  3.599  0.028 
 H4 #15     C1 #1       3.473   -0.013    0.074   -0.087    1.060  3.793  0.025 
 H4 #15     C3 #3       3.873   -0.024    0.019   -0.043    1.689  3.793  0.025 
 H4 #15     C4 #4       3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H5 #16     C1 #1       3.420   -0.007    0.089   -0.097    0.000  3.793  0.025 
 H5 #16     C2 #2       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H5 #16     C7 #7       3.399   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H5 #16     C10 #10     2.714    0.407    0.756   -0.349    0.000  3.599  0.028 
 H6 #17     C2 #2       2.715    0.406    0.754   -0.349    0.000  3.599  0.028 
 H6 #17     C10 #10     2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H6 #17     H3 #14      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H7 #18     C1 #1       2.894    0.304    0.588   -0.284    0.000  3.793  0.025 
 H7 #18     C2 #2       2.784    0.284    0.581   -0.297    0.000  3.599  0.028 
 H7 #18     C3 #3       3.833   -0.024    0.021   -0.046    0.000  3.793  0.025 
 H7 #18     C6 #6       3.899   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H7 #18     C7 #7       2.981    0.196    0.431   -0.235    0.000  3.793  0.025 
 H7 #18     C10 #10     3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7 #18     H3 #14      3.147   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H8 #19     C2 #2       2.752    0.336    0.656   -0.320    0.000  3.599  0.028 
 H8 #19     C9 #9       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H8 #19     F1 #11      2.432    0.166    0.465   -0.300    0.000  2.981  0.040 
 H8 #19     H2 #13      2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H8 #19     H3 #14      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9 #20     C1 #1       4.000   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H9 #20     C2 #2       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H9 #20     C9 #9       2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H9 #20     F1 #11      3.136   -0.037    0.021   -0.057    0.000  2.981  0.040 
 H9 #20     H5 #16      2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H9 #20     H6 #17      3.136   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H10 #21    C2 #2       2.761    0.321    0.634   -0.313    0.000  3.599  0.028 
 H10 #21    C9 #9       2.711    0.412    0.764   -0.352    0.000  3.599  0.028 
 H10 #21    H2 #13      3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H10 #21    H3 #14      2.525    0.033    0.157   -0.124    0.000  2.970  0.022 
 H10 #21    H5 #16      3.015   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H10 #21    H6 #17      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H11 #22    C1 #1       3.000    0.177    0.402   -0.225    0.000  3.793  0.025 
 H11 #22    C3 #3       3.118    0.087    0.263   -0.176    0.000  3.793  0.025 
 H11 #22    C7 #7       4.006   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H11 #22    C9 #9       2.739    0.359    0.688   -0.329    0.000  3.599  0.028 
 H11 #22    C10 #10     3.468   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #22    F1 #11      3.298   -0.030    0.011   -0.041    0.000  2.981  0.040 
 H11 #22    H6 #17      3.036   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H11 #22    H7 #18      2.578    0.015    0.124   -0.109    0.000  2.970  0.022 
 N1 #23     C4 #4       3.805   -0.054    0.151   -0.206    4.032  4.055  0.068 
 N1 #23     C5 #5       4.280   -0.062    0.034   -0.095   -4.244  4.055  0.068 
 N1 #23     C6 #6       3.757   -0.046    0.177   -0.224    4.084  4.055  0.068 
 N1 #23     H2 #13      2.768    0.283    0.589   -0.306    0.000  3.563  0.030 
 N1 #23     H3 #14      3.464   -0.029    0.043   -0.071    0.000  3.563  0.030 
 N1 #23     H5 #16      2.776    0.271    0.571   -0.300    0.000  3.563  0.030 
 N1 #23     H6 #17      3.457   -0.029    0.044   -0.072    0.000  3.563  0.030 
 N1 #23     H7 #18      2.801    0.235    0.518   -0.283    0.000  3.563  0.030 
 N1 #23     H8 #19      2.721    0.363    0.704   -0.341    0.000  3.563  0.030 
 N1 #23     H9 #20      2.668    0.473    0.860   -0.387    0.000  3.563  0.030 
 N1 #23     H10 #21     3.411   -0.027    0.052   -0.079    0.000  3.563  0.030 
 N1 #23     H11 #22     2.840    0.188    0.447   -0.259    0.000  3.563  0.030 
 N2 #24     C2 #2       3.422    0.077    0.453   -0.376    0.000  3.984  0.070 
 N2 #24     C5 #5       3.695   -0.015    0.265   -0.279    8.022  4.115  0.069 
 N2 #24     C6 #6       4.226   -0.067    0.049   -0.116  -10.566  4.115  0.069 
 N2 #24     C7 #7       3.737   -0.029    0.231   -0.260    7.934  4.115  0.069 
 N2 #24     C8 #8       3.797   -0.063    0.128   -0.191   28.896  3.984  0.070 
 N2 #24     F1 #11      2.575    1.777    2.791   -1.013   -6.082  3.672  0.051 
 N2 #24     H1 #12      2.570    0.968    1.519   -0.551   12.933  3.667  0.028 
 N2 #24     H2 #13      3.033    0.087    0.277   -0.190    0.000  3.667  0.028 
 N2 #24     H11 #22     3.103    0.049    0.214   -0.164    0.000  3.667  0.028 
 N2 #24     N1 #23      3.026    0.872    1.694   -0.822  -30.553  3.962  0.072 
 N3 #25     C1 #1       4.350   -0.062    0.034   -0.096    6.845  4.115  0.069 
 N3 #25     C3 #3       3.772   -0.038    0.206   -0.244    7.861  4.115  0.069 
 N3 #25     C7 #7       3.765   -0.036    0.211   -0.247    7.876  4.115  0.069 
 N3 #25     H1 #12      2.709    0.525    0.918   -0.394   12.282  3.667  0.028 
 N3 #25     H4 #15      2.711    0.519    0.910   -0.391   12.271  3.667  0.028 
 N4 #26     C3 #3       3.726   -0.025    0.239   -0.265    7.956  4.115  0.069 
 N4 #26     C4 #4       4.220   -0.067    0.050   -0.117  -10.580  4.115  0.069 
 N4 #26     C5 #5       3.706   -0.019    0.255   -0.274    7.998  4.115  0.069 
 N4 #26     C8 #8       3.630   -0.032    0.224   -0.256   30.212  3.984  0.070 
 N4 #26     C9 #9       3.276    0.247    0.745   -0.498    0.000  3.984  0.070 
 N4 #26     C10 #10     4.505   -0.048    0.014   -0.062    0.000  3.984  0.070 
 N4 #26     F1 #11      4.095   -0.038    0.012   -0.050   -3.851  3.672  0.051 
 N4 #26     H4 #15      2.606    0.830    1.334   -0.504   12.758  3.667  0.028 
 N4 #26     H5 #16      2.796    0.345    0.666   -0.321    0.000  3.667  0.028 
 N4 #26     H7 #18      3.090    0.055    0.224   -0.169    0.000  3.667  0.028 
 N4 #26     N1 #23      2.850    1.868    3.074   -1.206  -32.409  3.962  0.072 
 O1 #27     C1 #1       3.258    0.219    0.672   -0.453   -3.915  3.955  0.064 
 O1 #27     C2 #2       3.103    0.274    0.785   -0.511    0.000  3.795  0.069 
 O1 #27     C4 #4       3.035    0.732    1.447   -0.715    6.296  3.955  0.064 
 O1 #27     C5 #5       4.329   -0.051    0.020   -0.071   -5.244  3.955  0.064 
 O1 #27     C7 #7       4.477   -0.044    0.013   -0.057   -5.073  3.955  0.064 
 O1 #27     C8 #8       3.954   -0.065    0.041   -0.106  -15.918  3.795  0.069 
 O1 #27     F1 #11      3.276   -0.064    0.096   -0.160    2.751  3.374  0.066 
 O1 #27     H1 #12      3.009   -0.004    0.140   -0.144   -8.468  3.368  0.034 
 O1 #27     H2 #13      2.691    0.209    0.505   -0.296    0.000  3.368  0.034 
 O1 #27     H11 #22     2.608    0.344    0.705   -0.361    0.000  3.368  0.034 
 O1 #27     N1 #23      3.633   -0.069    0.114   -0.183   19.509  3.767  0.072 
 O2 #28     C1 #1       3.192    0.327    0.844   -0.517   -3.994  3.955  0.064 
 O2 #28     C2 #2       4.275   -0.049    0.015   -0.063    0.000  3.795  0.069 
 O2 #28     C4 #4       3.097    0.544    1.173   -0.629    6.174  3.955  0.064 
 O2 #28     C5 #5       4.348   -0.050    0.019   -0.069   -5.221  3.955  0.064 
 O2 #28     C7 #7       4.378   -0.049    0.017   -0.066   -5.186  3.955  0.064 
 O2 #28     F1 #11      2.659    0.502    1.119   -0.617    3.378  3.374  0.066 
 O2 #28     H1 #12      3.133   -0.025    0.085   -0.110   -8.136  3.368  0.034 
 O2 #28     H2 #13      3.676   -0.028    0.011   -0.039    0.000  3.368  0.034 
 O2 #28     N1 #23      3.536   -0.058    0.160   -0.218   20.035  3.767  0.072 
 O3 #29     C3 #3       4.150   -0.059    0.035   -0.094   -5.468  3.955  0.064 
 O3 #29     C4 #4       2.739    2.555    3.934   -1.379    6.966  3.955  0.064 
 O3 #29     C6 #6       3.576   -0.022    0.226   -0.248    5.357  3.955  0.064 
 O3 #29     H1 #12      2.449    0.791    1.332   -0.541  -10.365  3.368  0.034 
 O4 #30     C4 #4       3.577   -0.022    0.226   -0.248    5.356  3.955  0.064 
 O4 #30     C6 #6       2.738    2.559    3.940   -1.380    6.967  3.955  0.064 
 O4 #30     C7 #7       4.147   -0.059    0.035   -0.094   -5.473  3.955  0.064 
 O4 #30     H4 #15      2.451    0.782    1.320   -0.538  -10.356  3.368  0.034 
 O5 #31     C1 #1       3.410    0.062    0.400   -0.338   -3.744  3.955  0.064 
 O5 #31     C5 #5       4.213   -0.057    0.028   -0.085   -5.387  3.955  0.064 
 O5 #31     C6 #6       2.872    1.502    2.521   -1.019    6.648  3.955  0.064 
 O5 #31     C8 #8       4.150   -0.055    0.022   -0.077  -15.176  3.795  0.069 
 O5 #31     C9 #9       3.321    0.030    0.359   -0.329    0.000  3.795  0.069 
 O5 #31     H4 #15      2.716    0.177    0.456   -0.278   -9.363  3.368  0.034 
 O5 #31     H5 #16      2.740    0.151    0.414   -0.263    0.000  3.368  0.034 
 O5 #31     H7 #18      2.976    0.005    0.160   -0.154    0.000  3.368  0.034 
 O5 #31     N1 #23      3.746   -0.072    0.077   -0.150   18.926  3.767  0.072 
 O6 #32     C1 #1       2.980    0.942    1.747   -0.804   -4.274  3.955  0.064 
 O6 #32     C3 #3       4.243   -0.055    0.026   -0.081   -5.350  3.955  0.064 
 O6 #32     C5 #5       4.514   -0.043    0.011   -0.054   -5.032  3.955  0.064 
 O6 #32     C6 #6       3.321    0.141    0.541   -0.401    5.762  3.955  0.064 
 O6 #32     C8 #8       3.907   -0.067    0.048   -0.114  -16.109  3.795  0.069 
 O6 #32     C9 #9       3.835   -0.069    0.060   -0.129    0.000  3.795  0.069 
 O6 #32     H4 #15      3.504   -0.033    0.021   -0.053   -7.289  3.368  0.034 
 O6 #32     H5 #16      3.194   -0.030    0.067   -0.098    0.000  3.368  0.034 
 O6 #32     N1 #23      2.974    0.534    1.202   -0.668   23.759  3.767  0.072 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FECXEQ

 RING  1 HAS   1 SUBRINGS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         3    C3 #3         2    C4 #4         2
 C5 #5         2    C6 #6         2    C7 #7         1    C8 #8         1
 C9 #9         1    N1 #10       40    N2 #11        9    O1 #12        7
 H1 #13        5    H4 #14        5    H5 #15        5    H71 #16       5
 H72 #17       5    H73 #18       5    H81 #19       5    H82 #20       5
 H83 #21       5    H91 #22       5    H92 #23       5    H93 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=N    C2 #2       C=OR   C3 #3       C=C    C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    C7 #7       CR     C8 #8       CR  
 C9 #9       CR     N1 #10      NC=C   N2 #11      N=C    O1 #12      O=CR
 H1 #13      HC     H4 #14      HC     H5 #15      HC     H71 #16     HC  
 H72 #17     HC     H73 #18     HC     H81 #19     HC     H82 #20     HC  
 H83 #21     HC     H91 #22     HC     H92 #23     HC     H93 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.390    C2 #2      0.556    C3 #3      0.014    C4 #4     -0.150
 C5 #5     -0.050    C6 #6     -0.276    C7 #7      0.138    C8 #8      0.138
 C9 #9      0.369    N1 #10    -0.427    N2 #11    -0.492    O1 #12    -0.570
 H1 #13     0.060    H4 #14     0.150    H5 #15     0.150    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N1 #10     0.000    N2 #11     0.000    O1 #12     0.000
 H1 #13     0.000    H4 #14     0.000    H5 #15     0.000    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     89.73554
 
 Bond Stretching          2.05660
 Angle Bending            9.97006
 Out-of-Plane Bending    -0.08735
 Stretch-Bend             0.71959
 Bond Torsion
     Rotatable Bonds     -2.49258
     Ring Bonds          12.05027
     Total Torsion        9.55769
 Nonbonded
     vdW Repulsion       43.65935
     vdW Attraction     -23.09305
     Net vdW             20.56630
 Electrostatic           46.95264
 
     RMS gradient =  2.62E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3    3     1      1.492    1.489    0.003     0.003     4.418
 C1 #1      N2 #11         3    9     0      1.295    1.290    0.005     0.019    10.077
 C1 #1      H1 #13         3    5     0      1.101    1.101    0.000     0.000     4.650
 C2 #2      C3 #3          3    2     1      1.496    1.468    0.028     0.251     4.565
 C2 #2      O1 #12         3    7     0      1.225    1.222    0.003     0.006    12.950
 C3 #3      C4 #4          2    2     1      1.452    1.430    0.022     0.185     5.310
 C3 #3      C6 #6          2    2     0      1.358    1.333    0.025     0.422     9.505
 C4 #4      C5 #5          2    2     0      1.340    1.333    0.007     0.033     9.505
 C4 #4      H4 #14         2    5     0      1.084    1.083    0.001     0.001     5.170
 C5 #5      N1 #10         2   40     0      1.388    1.370    0.018     0.134     6.110
 C5 #5      H5 #15         2    5     0      1.090    1.083    0.007     0.016     5.170
 C6 #6      C7 #7          2    1     0      1.516    1.482    0.034     0.356     4.539
 C6 #6      C8 #8          2    1     0      1.512    1.482    0.030     0.282     4.539
 C7 #7      H71 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #7      H72 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      H73 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #8      H81 #19        1    5     0      1.090    1.093   -0.003     0.002     4.766
 C8 #8      H82 #20        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #8      H83 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      N1 #10         1   40     0      1.472    1.446    0.026     0.226     4.922
 C9 #9      H91 #22        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      H92 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #9      H93 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 N1 #10     N2 #11        40    9     0      1.371    1.352    0.019     0.104     4.382

      TOTAL BOND STRAIN ENERGY =     2.0566


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N2     3    3    9    1     126.514    115.704     10.810      2.487      1.050
 C2   C1 #1      H1     3    3    5    1     113.916    113.762      0.154      0.000      0.943
 N2   C1 #1      H1     9    3    5    0     119.566    119.491      0.075      0.000      0.623
 C1   C2 #2      C3     3    3    2    2     116.765    113.239      3.526      0.254      0.957
 C1   C2 #2      O1     3    3    7    1     118.294    117.024      1.270      0.032      0.919
 C3   C2 #2      O1     2    3    7    1     124.832    122.623      2.209      0.099      0.936
 C2   C3 #3      C4     3    2    2    2     116.727    118.456     -1.729      0.059      0.893
 C2   C3 #3      C6     3    2    2    1     118.440    111.297      7.143      0.579      0.545
 C4   C3 #3      C6     2    2    2    1     124.722    121.550      3.172      0.161      0.747
 C3   C4 #4      C5     2    2    2    1     125.920    121.550      4.370      0.303      0.747
 C3   C4 #4      H4     2    2    5    1     118.009    118.442     -0.433      0.002      0.463
 C5   C4 #4      H4     2    2    5    0     115.964    121.004     -5.040      0.308      0.535
 C4   C5 #5      N1     2    2   40    0     131.701    126.830      4.871      0.388      0.773
 C4   C5 #5      H5     2    2    5    0     117.017    121.004     -3.987      0.192      0.535
 N1   C5 #5      H5    40    2    5    0     111.277    112.322     -1.045      0.014      0.568
 C3   C6 #6      C7     2    2    1    0     123.665    122.141      1.524      0.034      0.672
 C3   C6 #6      C8     2    2    1    0     125.186    122.141      3.045      0.134      0.672
 C7   C6 #6      C8     1    2    1    0     111.143    118.043     -6.900      0.823      0.752
 C6   C7 #7      H71    2    1    5    0     113.563    110.292      3.271      0.145      0.632
 C6   C7 #7      H72    2    1    5    0     110.077    110.292     -0.215      0.001      0.632
 C6   C7 #7      H73    2    1    5    0     110.315    110.292      0.023      0.000      0.632
 H71  C7 #7      H72    5    1    5    0     108.967    108.836      0.131      0.000      0.516
 H71  C7 #7      H73    5    1    5    0     105.579    108.836     -3.257      0.123      0.516
 H72  C7 #7      H73    5    1    5    0     108.122    108.836     -0.714      0.006      0.516
 C6   C8 #8      H81    2    1    5    0     114.764    110.292      4.472      0.268      0.632
 C6   C8 #8      H82    2    1    5    0     109.964    110.292     -0.328      0.001      0.632
 C6   C8 #8      H83    2    1    5    0     109.762    110.292     -0.530      0.004      0.632
 H81  C8 #8      H82    5    1    5    0     106.879    108.836     -1.957      0.044      0.516
 H81  C8 #8      H83    5    1    5    0     106.994    108.836     -1.842      0.039      0.516
 H82  C8 #8      H83    5    1    5    0     108.241    108.836     -0.595      0.004      0.516
 N1   C9 #9      H91   40    1    5    0     110.748    109.870      0.878      0.012      0.719
 N1   C9 #9      H92   40    1    5    0     110.624    109.870      0.754      0.009      0.719
 N1   C9 #9      H93   40    1    5    0     110.427    109.870      0.557      0.005      0.719
 H91  C9 #9      H92    5    1    5    0     107.415    108.836     -1.421      0.023      0.516
 H91  C9 #9      H93    5    1    5    0     108.863    108.836      0.027      0.000      0.516
 H92  C9 #9      H93    5    1    5    0     108.679    108.836     -0.157      0.000      0.516
 C5   N1 #10     C9     2   40    1    0     118.962    118.873      0.089      0.000      0.998
 C5   N1 #10     N2     2   40    9    0     123.266    119.196      4.070      0.394      1.118
 C9   N1 #10     N2     1   40    9    0     111.319    113.198     -1.879      0.094      1.203
 C1   N2 #11     N1     3    9   40    0     119.706    109.440     10.266      2.928      1.365

     TOTAL ANGLE STRAIN ENERGY =     9.9701


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N2     3    3    9    1     126.514     10.810      0.003      0.024      0.300
 N2   C1 #1      C2     9    3    3    1     126.514     10.810      0.005      0.042      0.300
 C2   C1 #1      H1     3    3    5    1     113.916      0.154      0.003      0.000      0.251
 H1   C1 #1      C2     5    3    3    1     113.916      0.154      0.000      0.000      0.133
 N2   C1 #1      H1     9    3    5    0     119.566      0.075      0.005      0.001      0.669
 H1   C1 #1      N2     5    3    9    0     119.566      0.075      0.000      0.000      0.037
 C1   C2 #2      C3     3    3    2    3     116.765      3.526      0.003      0.008      0.300
 C3   C2 #2      C1     2    3    3    3     116.765      3.526      0.028      0.076      0.300
 C1   C2 #2      O1     3    3    7    1     118.294      1.270      0.003     -0.001     -0.093
 O1   C2 #2      C1     7    3    3    1     118.294      1.270      0.003      0.007      0.866
 C3   C2 #2      O1     2    3    7    1     124.832      2.209      0.028      0.034      0.214
 O1   C2 #2      C3     7    3    2    1     124.832      2.209      0.003      0.012      0.794
 C2   C3 #3      C4     3    2    2    3     116.727     -1.729      0.028     -0.037      0.300
 C4   C3 #3      C2     2    2    3    3     116.727     -1.729      0.022     -0.029      0.300
 C2   C3 #3      C6     3    2    2    2     118.440      7.143      0.028      0.057      0.112
 C6   C3 #3      C2     2    2    3    2     118.440      7.143      0.025      0.071      0.155
 C4   C3 #3      C6     2    2    2    1     124.722      3.172      0.022      0.045      0.250
 C6   C3 #3      C4     2    2    2    1     124.722      3.172      0.025      0.044      0.219
 C3   C4 #4      C5     2    2    2    1     125.920      4.370      0.022      0.062      0.250
 C5   C4 #4      C3     2    2    2    1     125.920      4.370      0.007      0.017      0.219
 C3   C4 #4      H4     2    2    5    1     118.009     -0.433      0.022     -0.007      0.267
 H4   C4 #4      C3     5    2    2    1     118.009     -0.433      0.001      0.000      0.159
 C5   C4 #4      H4     2    2    5    0     115.964     -5.040      0.007     -0.018      0.207
 H4   C4 #4      C5     5    2    2    0     115.964     -5.040      0.001     -0.003      0.157
 C4   C5 #5      N1     2    2   40    0     131.701      4.871      0.007      0.025      0.289
 N1   C5 #5      C4    40    2    2    0     131.701      4.871      0.018      0.085      0.390
 C4   C5 #5      H5     2    2    5    0     117.017     -3.987      0.007     -0.015      0.207
 H5   C5 #5      C4     5    2    2    0     117.017     -3.987      0.007     -0.010      0.157
 N1   C5 #5      H5    40    2    5    0     111.277     -1.045      0.018     -0.022      0.463
 H5   C5 #5      N1     5    2   40    0     111.277     -1.045      0.007     -0.001      0.070
 C3   C6 #6      C7     2    2    1    0     123.665      1.524      0.025      0.020      0.207
 C7   C6 #6      C3     1    2    2    0     123.665      1.524      0.034      0.027      0.203
 C3   C6 #6      C8     2    2    1    0     125.186      3.045      0.025      0.040      0.207
 C8   C6 #6      C3     1    2    2    0     125.186      3.045      0.030      0.047      0.203
 C7   C6 #6      C8     1    2    1    0     111.143     -6.900      0.034     -0.148      0.250
 C8   C6 #6      C7     1    2    1    0     111.143     -6.900      0.030     -0.131      0.250
 C6   C7 #7      H71    2    1    5    0     113.563      3.271      0.034      0.066      0.234
 H71  C7 #7      C6     5    1    2    0     113.563      3.271      0.000      0.000      0.088
 C6   C7 #7      H72    2    1    5    0     110.077     -0.215      0.034     -0.004      0.234
 H72  C7 #7      C6     5    1    2    0     110.077     -0.215      0.002      0.000      0.088
 C6   C7 #7      H73    2    1    5    0     110.315      0.023      0.034      0.000      0.234
 H73  C7 #7      C6     5    1    2    0     110.315      0.023      0.003      0.000      0.088
 H71  C7 #7      H72    5    1    5    0     108.967      0.131      0.000      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     108.967      0.131      0.002      0.000      0.115
 H71  C7 #7      H73    5    1    5    0     105.579     -3.257      0.000      0.000      0.115
 H73  C7 #7      H71    5    1    5    0     105.579     -3.257      0.003     -0.003      0.115
 H72  C7 #7      H73    5    1    5    0     108.122     -0.714      0.002      0.000      0.115
 H73  C7 #7      H72    5    1    5    0     108.122     -0.714      0.003     -0.001      0.115
 C6   C8 #8      H81    2    1    5    0     114.764      4.472      0.030      0.080      0.234
 H81  C8 #8      C6     5    1    2    0     114.764      4.472     -0.003     -0.003      0.088
 C6   C8 #8      H82    2    1    5    0     109.964     -0.328      0.030     -0.006      0.234
 H82  C8 #8      C6     5    1    2    0     109.964     -0.328      0.003      0.000      0.088
 C6   C8 #8      H83    2    1    5    0     109.762     -0.530      0.030     -0.009      0.234
 H83  C8 #8      C6     5    1    2    0     109.762     -0.530      0.003      0.000      0.088
 H81  C8 #8      H82    5    1    5    0     106.879     -1.957     -0.003      0.002      0.115
 H82  C8 #8      H81    5    1    5    0     106.879     -1.957      0.003     -0.001      0.115
 H81  C8 #8      H83    5    1    5    0     106.994     -1.842     -0.003      0.001      0.115
 H83  C8 #8      H81    5    1    5    0     106.994     -1.842      0.003     -0.001      0.115
 H82  C8 #8      H83    5    1    5    0     108.241     -0.595      0.003      0.000      0.115
 H83  C8 #8      H82    5    1    5    0     108.241     -0.595      0.003      0.000      0.115
 N1   C9 #9      H91   40    1    5    0     110.748      0.878      0.026      0.019      0.335
 H91  C9 #9      N1     5    1   40    0     110.748      0.878      0.003      0.000      0.023
 N1   C9 #9      H92   40    1    5    0     110.624      0.754      0.026      0.016      0.335
 H92  C9 #9      N1     5    1   40    0     110.624      0.754      0.003      0.000      0.023
 N1   C9 #9      H93   40    1    5    0     110.427      0.557      0.026      0.012      0.335
 H93  C9 #9      N1     5    1   40    0     110.427      0.557      0.002      0.000      0.023
 H91  C9 #9      H92    5    1    5    0     107.415     -1.421      0.003     -0.001      0.115
 H92  C9 #9      H91    5    1    5    0     107.415     -1.421      0.003     -0.001      0.115
 H91  C9 #9      H93    5    1    5    0     108.863      0.027      0.003      0.000      0.115
 H93  C9 #9      H91    5    1    5    0     108.863      0.027      0.002      0.000      0.115
 H92  C9 #9      H93    5    1    5    0     108.679     -0.157      0.003      0.000      0.115
 H93  C9 #9      H92    5    1    5    0     108.679     -0.157      0.002      0.000      0.115
 C5   N1 #10     C9     2   40    1    0     118.962      0.089      0.018      0.001      0.300
 C9   N1 #10     C5     1   40    2    0     118.962      0.089      0.026      0.002      0.300
 C5   N1 #10     N2     2   40    9    0     123.266      4.070      0.018      0.055      0.300
 N2   N1 #10     C5     9   40    2    0     123.266      4.070      0.019      0.057      0.300
 C9   N1 #10     N2     1   40    9    0     111.319     -1.879      0.026     -0.037      0.300
 N2   N1 #10     C9     9   40    1    0     111.319     -1.879      0.019     -0.026      0.300
 C1   N2 #11     N1     3    9   40    0     119.706     10.266      0.005      0.040      0.300
 N1   N2 #11     C1    40    9    3    0     119.706     10.266      0.019      0.143      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7196


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N2   H1 #13         3  3  9  5         0.665       0.001      0.130
 C2   C1   H1   N2 #11         3  3  5  9        -0.584       0.001      0.130
 N2   C1   H1   C2 #2          9  3  5  3         0.614       0.001      0.130
 C1   C2   C3   O1 #12         3  3  2  7         3.179       0.029      0.130
 C1   C2   O1   C3 #3          3  3  7  2        -3.223       0.030      0.130
 C3   C2   O1   C1 #1          2  3  7  3         3.458       0.034      0.130
 C2   C3   C4   C6 #6          3  2  2  2        -3.205       0.005      0.020
 C2   C3   C6   C4 #4          3  2  2  2         3.256       0.005      0.020
 C4   C3   C6   C2 #2          2  2  2  3        -3.483       0.005      0.020
 C3   C4   C5   H4 #14         2  2  2  5        -3.450       0.003      0.013
 C3   C4   H4   C5 #5          2  2  5  2         3.165       0.003      0.013
 C5   C4   H4   C3 #3          2  2  5  2        -3.108       0.003      0.013
 C4   C5   N1   H5 #15         2  2 40  5        -0.821       0.000      0.012
 C4   C5   H5   N1 #10         2  2  5 40         0.688       0.000      0.012
 N1   C5   H5   C4 #4         40  2  5  2        -0.658       0.000      0.012
 C3   C6   C7   C8 #8          2  2  1  1        -0.774       0.000      0.030
 C3   C6   C8   C7 #7          2  2  1  1         0.788       0.000      0.030
 C7   C6   C8   C3 #3          1  2  1  2        -0.691       0.000      0.030
 C5   N1   C9   N2 #11         2 40  1  9       -25.254      -0.070     -0.005
 C5   N1   N2   C9 #9          2 40  9  1        26.515      -0.077     -0.005
 C9   N1   N2   C5 #5          1 40  9  2       -23.622      -0.061     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0873


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        3   3   2   2     1      54.167     1.643   0.000   2.500   0.000
 C1   C2 #2      C3 #3      C6        3   3   2   2     1    -129.479     1.489   0.000   2.500   0.000
 C1   N2 #11     N1 #10     C5        3   9  40   2     0      50.250     2.128   0.000   3.600   0.000
 C1   N2 #11     N1 #10     C9        3   9  40   1     0    -158.385     0.488   0.000   3.600   0.000
 C2   C1 #1      N2 #11     N1        3   3   9  40     0       0.231     0.000   0.000  16.000   0.000
 C2   C3 #3      C4 #4      C5        3   2   2   2     1      -9.272     0.047   0.000   1.800   0.000
 C2   C3 #3      C4 #4      H4        3   2   2   5     1     166.819     0.094   0.000   1.800   0.000
 C2   C3 #3      C6 #6      C7        3   2   2   1     0       4.851     0.086   0.000  12.000   0.000
 C2   C3 #3      C6 #6      C8        3   2   2   1     0    -176.097     0.056   0.000  12.000   0.000
 C3   C2 #2      C1 #1      N2        2   3   3   9     1     -60.806     0.457   0.000   0.600   0.000
 C3   C2 #2      C1 #1      H1        2   3   3   5     1     119.921     0.451   0.000   0.600   0.000
 C3   C4 #4      C5 #5      N1        2   2   2  40     0      -4.686     0.080   0.000  12.000   0.000
 C3   C4 #4      C5 #5      H5        2   2   2   5     0     174.393     0.115   0.000  12.000   0.000
 C3   C6 #6      C7 #7      H71       2   2   1   5     0      21.728     0.047   0.501  -0.410  -0.535
 C3   C6 #6      C7 #7      H72       2   2   1   5     0    -100.747    -0.602   0.501  -0.410  -0.535
 C3   C6 #6      C7 #7      H73       2   2   1   5     0     140.015    -0.512   0.501  -0.410  -0.535
 C3   C6 #6      C8 #8      H81       2   2   1   5     0       1.811    -0.033   0.501  -0.410  -0.535
 C3   C6 #6      C8 #8      H82       2   2   1   5     0    -118.705    -0.720   0.501  -0.410  -0.535
 C3   C6 #6      C8 #8      H83       2   2   1   5     0     122.324    -0.709   0.501  -0.410  -0.535
 C4   C3 #3      C2 #2      O1        2   2   3   7     1    -129.707     1.236   0.362   1.978   0.000
 C4   C3 #3      C6 #6      C7        2   2   2   1     0    -179.112     0.003   0.000  12.000   0.000
 C4   C3 #3      C6 #6      C8        2   2   2   1     0      -0.059     0.000   0.000  12.000   0.000
 C4   C5 #5      N1 #10     C9        2   2  40   1     0     176.175     0.016   0.000   3.700   0.000
 C4   C5 #5      N1 #10     N2        2   2  40   9     0     -34.505     1.187   0.000   3.700   0.000
 C5   C4 #4      C3 #3      C6        2   2   2   2     1     174.629     0.032   0.094   1.621   0.877
 C5   N1 #10     C9 #9      H91       2  40   1   5     0     -45.702     0.033   0.000   0.000   0.250
 C5   N1 #10     C9 #9      H92       2  40   1   5     0    -164.685     0.038   0.000   0.000   0.250
 C5   N1 #10     C9 #9      H93       2  40   1   5     0      74.963     0.036   0.000   0.000   0.250
 C6   C3 #3      C2 #2      O1        2   2   3   7     1      46.648     1.351   0.362   1.978   0.000
 C6   C3 #3      C4 #4      H4        2   2   2   5     1      -9.280    -0.468   0.317   1.421  -0.870
 C7   C6 #6      C8 #8      H81       1   2   1   5     0    -179.034     0.000   0.000  -0.184   0.220
 C7   C6 #6      C8 #8      H82       1   2   1   5     0      60.450    -0.139   0.000  -0.184   0.220
 C7   C6 #6      C8 #8      H83       1   2   1   5     0     -58.521    -0.133   0.000  -0.184   0.220
 C8   C6 #6      C7 #7      H71       1   2   1   5     0    -157.442     0.041   0.000  -0.184   0.220
 C8   C6 #6      C7 #7      H72       1   2   1   5     0      80.083    -0.123   0.000  -0.184   0.220
 C8   C6 #6      C7 #7      H73       1   2   1   5     0     -39.155    -0.014   0.000  -0.184   0.220
 C9   N1 #10     C5 #5      H5        1  40   2   5     0      -2.944     0.010   0.000   3.700   0.000
 N1   C5 #5      C4 #4      H4       40   2   2   5     0     179.152     0.003   0.000  12.000   0.000
 N1   N2 #11     C1 #1      H1       40   9   3   5     0     179.467     0.001   0.000  16.000   0.000
 N2   C1 #1      C2 #2      O1        9   3   3   7     1     122.804     0.424   0.000   0.600   0.000
 N2   N1 #10     C5 #5      H5        9  40   2   5     0     146.376     1.135   0.000   3.700   0.000
 N2   N1 #10     C9 #9      H91       9  40   1   5     0     161.554     0.054   0.000   0.000   0.250
 N2   N1 #10     C9 #9      H92       9  40   1   5     0      42.572     0.049   0.000   0.000   0.250
 N2   N1 #10     C9 #9      H93       9  40   1   5     0     -77.781     0.050   0.000   0.000   0.250
 O1   C2 #2      C1 #1      H1        7   3   3   5     1     -56.469     0.119   0.000   0.177  -0.412
 H4   C4 #4      C5 #5      H5        5   2   2   5     0      -1.769     0.011   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.5577


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    65.026    20.566    43.659   -23.093    46.953    -2.493

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.065    1.070    1.943   -0.873   -4.677  4.095  0.067 
 C5 #5      C1 #1       2.939    1.793    2.937   -1.143   -1.625  4.095  0.067 
 C5 #5      C2 #2       2.929    1.862    3.030   -1.168   -2.323  4.095  0.067 
 C6 #6      C1 #1       3.626    0.007    0.302   -0.295   -7.303  4.095  0.067 
 C6 #6      C5 #5       3.730    0.000    0.290   -0.291    0.911  4.193  0.068 
 C7 #7      C1 #1       4.089   -0.065    0.045   -0.110    4.324  3.961  0.068 
 C7 #7      C2 #2       2.914    1.349    2.336   -0.987    6.452  3.961  0.068 
 C7 #7      C4 #4       3.897   -0.061    0.117   -0.178   -1.308  4.075  0.067 
 C8 #8      C2 #2       3.894   -0.067    0.084   -0.152    4.849  3.961  0.068 
 C8 #8      C4 #4       3.058    1.031    1.885   -0.855   -1.661  4.075  0.067 
 C8 #8      C5 #5       4.394   -0.056    0.025   -0.081   -0.516  4.075  0.067 
 C9 #9      C1 #1       3.536   -0.006    0.278   -0.284    9.997  3.961  0.068 
 C9 #9      C2 #2       4.268   -0.057    0.026   -0.083   15.772  3.961  0.068 
 C9 #9      C3 #3       4.572   -0.048    0.015   -0.062    0.382  4.075  0.067 
 C9 #9      C4 #4       3.766   -0.043    0.179   -0.223   -3.613  4.075  0.067 
 N1 #10     C2 #2       2.862    1.609    2.707   -1.098  -20.294  3.938  0.070 
 N1 #10     C3 #3       3.120    0.745    1.488   -0.743   -0.483  4.055  0.068 
 N1 #10     C6 #6       4.471   -0.052    0.019   -0.072    8.671  4.055  0.068 
 N2 #11     C3 #3       3.184    0.459    1.057   -0.598   -0.546  4.015  0.066 
 N2 #11     C4 #4       3.100    0.691    1.401   -0.709    5.835  4.015  0.066 
 N2 #11     C6 #6       4.443   -0.051    0.018   -0.068   10.051  4.015  0.066 
 O1 #12     C4 #4       3.532   -0.018    0.220   -0.238    5.944  3.916  0.061 
 O1 #12     C5 #5       3.962   -0.060    0.052   -0.113    2.359  3.916  0.061 
 O1 #12     C6 #6       2.978    0.785    1.502   -0.717   12.957  3.916  0.061 
 O1 #12     C7 #7       2.944    0.533    1.170   -0.637   -8.738  3.747  0.067 
 O1 #12     N1 #10      3.790   -0.069    0.054   -0.123   21.051  3.717  0.070 
 O1 #12     N2 #11      3.398   -0.051    0.179   -0.231   20.257  3.655  0.072 
 H1 #13     C3 #3       3.311    0.013    0.132   -0.119    0.064  3.793  0.025 
 H1 #13     C4 #4       4.037   -0.022    0.011   -0.033   -0.731  3.793  0.025 
 H1 #13     C5 #5       3.996   -0.022    0.013   -0.035   -0.246  3.793  0.025 
 H1 #13     N1 #10      3.309   -0.021    0.075   -0.096   -1.900  3.563  0.030 
 H1 #13     O1 #12      2.706    0.120    0.373   -0.253   -3.091  3.280  0.036 
 H4 #14     C2 #2       3.484   -0.025    0.047   -0.072    5.874  3.633  0.027 
 H4 #14     C6 #6       2.745    0.596    0.994   -0.397   -3.694  3.793  0.025 
 H4 #14     C8 #8       2.733    0.370    0.704   -0.334    2.474  3.599  0.028 
 H4 #14     N1 #10      3.397   -0.027    0.054   -0.081   -4.629  3.563  0.030 
 H5 #15     C3 #3       3.438   -0.009    0.084   -0.093    0.154  3.793  0.025 
 H5 #15     C9 #9       2.511    1.026    1.599   -0.573    5.383  3.599  0.028 
 H5 #15     N2 #11      3.272   -0.025    0.070   -0.095   -5.532  3.489  0.031 
 H5 #15     H4 #14      2.310    0.202    0.422   -0.220    2.375  2.970  0.022 
 H71 #16    C1 #1       3.528   -0.027    0.040   -0.066    0.000  3.633  0.027 
 H71 #16    C2 #2       2.566    0.882    1.401   -0.519    0.000  3.633  0.027 
 H71 #16    C3 #3       2.739    0.613    1.016   -0.403    0.000  3.793  0.025 
 H71 #16    C8 #8       3.442   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H71 #16    O1 #12      2.470    0.534    0.989   -0.454    0.000  3.280  0.036 
 H72 #17    C2 #2       3.404   -0.022    0.062   -0.084    0.000  3.633  0.027 
 H72 #17    C3 #3       3.125    0.084    0.257   -0.173    0.000  3.793  0.025 
 H72 #17    C8 #8       2.913    0.135    0.356   -0.221    0.000  3.599  0.028 
 H72 #17    O1 #12      3.092   -0.030    0.076   -0.106    0.000  3.280  0.036 
 H73 #18    C2 #2       3.860   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H73 #18    C3 #3       3.337    0.007    0.120   -0.113    0.000  3.793  0.025 
 H73 #18    C8 #8       2.600    0.695    1.154   -0.459    0.000  3.599  0.028 
 H81 #19    C3 #3       2.755    0.572    0.961   -0.389    0.000  3.793  0.025 
 H81 #19    C4 #4       2.698    0.727    1.171   -0.444    0.000  3.793  0.025 
 H81 #19    C5 #5       3.966   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H81 #19    C7 #7       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H81 #19    H4 #14      2.029    0.984    1.487   -0.503    0.000  2.970  0.022 
 H82 #20    C3 #3       3.243    0.032    0.168   -0.136    0.000  3.793  0.025 
 H82 #20    C4 #4       3.787   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H82 #20    C7 #7       2.747    0.345    0.669   -0.323    0.000  3.599  0.028 
 H82 #20    H73 #18     2.408    0.101    0.269   -0.169    0.000  2.970  0.022 
 H83 #21    C3 #3       3.260    0.027    0.158   -0.132    0.000  3.793  0.025 
 H83 #21    C4 #4       3.822   -0.024    0.022   -0.047    0.000  3.793  0.025 
 H83 #21    C7 #7       2.728    0.379    0.717   -0.338    0.000  3.599  0.028 
 H83 #21    H72 #17     2.728   -0.012    0.063   -0.075    0.000  2.970  0.022 
 H83 #21    H73 #18     2.822   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H91 #22    C4 #4       3.975   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H91 #22    C5 #5       2.683    0.775    1.236   -0.460    0.000  3.793  0.025 
 H91 #22    N2 #11      3.275   -0.025    0.069   -0.094    0.000  3.489  0.031 
 H91 #22    H5 #15      2.403    0.105    0.276   -0.171    0.000  2.970  0.022 
 H92 #23    C1 #1       3.650   -0.027    0.026   -0.053    0.000  3.633  0.027 
 H92 #23    C5 #5       3.366    0.001    0.108   -0.107    0.000  3.793  0.025 
 H92 #23    N2 #11      2.511    0.807    1.330   -0.523    0.000  3.489  0.031 
 H93 #24    C5 #5       2.874    0.333    0.629   -0.296    0.000  3.793  0.025 
 H93 #24    N2 #11      2.768    0.213    0.493   -0.280    0.000  3.489  0.031 
 H93 #24    H5 #15      2.724   -0.012    0.064   -0.076    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEGSEP

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3         6    O3 #4        32
 O4 #5         7    N1 #6        10    C1 #7         1    C2 #8         1
 C3 #9         1    C4 #10        3    H1 #11       24    H2 #12       24
 H3 #13        5    H4 #14       28    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       OPO2   O3 #4       OP  
 O4 #5       O=CN   N1 #6       NC=O   C1 #7       CR     C2 #8       CR  
 C3 #9       CR     C4 #10      C=ON   H1 #11      HOP    H2 #12      HOP 
 H3 #13      HC     H4 #14      HNCO   H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.242    O1 #2     -0.771    O2 #3     -0.771    O3 #4     -0.700
 O4 #5     -0.570    N1 #6     -0.730    C1 #7      0.300    C2 #8      0.000
 C3 #9      0.061    C4 #10     0.569    H1 #11     0.500    H2 #12     0.500
 H3 #13     0.000    H4 #14     0.370    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -82.52081
 
 Bond Stretching          1.12602
 Angle Bending           12.98270
 Out-of-Plane Bending    -0.87004
 Stretch-Bend            -0.98632
 Bond Torsion
     Rotatable Bonds    -24.09046
     Ring Bonds           2.66441
     Total Torsion      -21.42605
 Nonbonded
     vdW Repulsion       10.09622
     vdW Attraction      -9.45072
     Net vdW              0.64550
 Electrostatic          -73.99263
 
     RMS gradient =  7.48E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.604    1.630   -0.026     0.277     5.243
 P1 #1      O2 #3         25    6     0      1.605    1.630   -0.025     0.247     5.243
 P1 #1      O3 #4         25   32     0      1.491    1.510   -0.019     0.228     8.296
 P1 #1      C1 #7         25    1     0      1.803    1.810   -0.007     0.012     2.980
 O1 #2      H1 #11         6   24     0      0.975    0.981   -0.006     0.022     7.403
 O2 #3      H2 #12         6   24     0      0.978    0.981   -0.003     0.004     7.403
 O4 #5      C4 #10         7    3     0      1.217    1.222   -0.005     0.021    12.950
 N1 #6      C1 #7         10    1     0      1.444    1.436    0.008     0.020     4.664
 N1 #6      C4 #10        10    3     0      1.380    1.369    0.011     0.052     5.829
 N1 #6      H4 #14        10   28     0      1.015    1.015    0.000     0.000     6.663
 C1 #7      C2 #8          1    1     0      1.519    1.508    0.011     0.037     4.258
 C1 #7      H3 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #8      C3 #9          1    1     0      1.529    1.508    0.021     0.124     4.258
 C2 #8      H5 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #8      H6 #16         1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #9      C4 #10         1    3     0      1.508    1.492    0.016     0.075     4.190
 C3 #9      H7 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #9      H8 #18         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.1260


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25    6    0      99.680     99.311      0.369      0.005      1.769
 O1   P1 #1      O3     6   25   32    0     113.827    109.688      4.139      0.547      1.501
 O1   P1 #1      C1     6   25    1    0     106.386     98.288      8.098      1.891      1.394
 O2   P1 #1      O3     6   25   32    0     112.354    109.688      2.666      0.229      1.501
 O2   P1 #1      C1     6   25    1    0     105.454     98.288      7.166      1.491      1.394
 O3   P1 #1      C1    32   25    1    0     117.359    107.891      9.468      2.177      1.186
 P1   O1 #2      H1    25    6   24    0     116.351    118.533     -2.182      0.064      0.607
 P1   O2 #3      H2    25    6   24    0     110.408    118.533     -8.125      0.928      0.607
 C1   N1 #6      C4     1   10    3    0     111.239    119.600     -8.361      1.332      0.821
 C1   N1 #6      H4     1   10   28    0     123.902    120.066      3.836      0.173      0.552
 C4   N1 #6      H4     3   10   28    0     118.011    120.277     -2.266      0.066      0.575
 P1   C1 #7      N1    25    1   10    0     110.521    104.822      5.699      0.694      1.015
 P1   C1 #7      C2    25    1    1    0     114.092    112.356      1.736      0.052      0.803
 P1   C1 #7      H3    25    1    5    0     109.378    109.486     -0.108      0.000      0.487
 N1   C1 #7      C2    10    1    1    0     102.495    109.960     -7.465      1.349      1.050
 N1   C1 #7      H3    10    1    5    0     108.189    107.646      0.543      0.005      0.740
 C2   C1 #7      H3     1    1    5    0     111.857    110.549      1.308      0.024      0.636
 C1   C2 #8      C3     1    1    1    0     103.840    109.608     -5.768      0.646      0.851
 C1   C2 #8      H5     1    1    5    0     113.320    110.549      2.771      0.105      0.636
 C1   C2 #8      H6     1    1    5    0     109.904    110.549     -0.645      0.006      0.636
 C3   C2 #8      H5     1    1    5    0     112.454    110.549      1.905      0.050      0.636
 C3   C2 #8      H6     1    1    5    0     109.027    110.549     -1.522      0.033      0.636
 H5   C2 #8      H6     5    1    5    0     108.196    108.836     -0.640      0.005      0.516
 C2   C3 #9      C4     1    1    3    0     103.138    107.517     -4.379      0.337      0.777
 C2   C3 #9      H7     1    1    5    0     111.650    110.549      1.101      0.017      0.636
 C2   C3 #9      H8     1    1    5    0     111.627    110.549      1.078      0.016      0.636
 C4   C3 #9      H7     3    1    5    0     109.075    108.385      0.690      0.007      0.650
 C4   C3 #9      H8     3    1    5    0     110.940    108.385      2.555      0.091      0.650
 H7   C3 #9      H8     5    1    5    0     110.202    108.836      1.366      0.021      0.516
 O4   C4 #10     N1     7    3   10    0     124.852    127.152     -2.300      0.107      0.907
 O4   C4 #10     C3     7    3    1    0     126.694    124.410      2.284      0.106      0.938
 N1   C4 #10     C3    10    3    1    0     108.439    112.735     -4.296      0.410      0.984

     TOTAL ANGLE STRAIN ENERGY =    12.9827


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25    6    0      99.680      0.369     -0.026     -0.007      0.300
 O2   P1 #1      O1     6   25    6    0      99.680      0.369     -0.025     -0.007      0.300
 O1   P1 #1      O3     6   25   32    0     113.827      4.139     -0.026     -0.082      0.300
 O3   P1 #1      O1    32   25    6    0     113.827      4.139     -0.019     -0.060      0.300
 O1   P1 #1      C1     6   25    1    0     106.386      8.098     -0.026     -0.161      0.300
 C1   P1 #1      O1     1   25    6    0     106.386      8.098     -0.007     -0.045      0.300
 O2   P1 #1      O3     6   25   32    0     112.354      2.666     -0.025     -0.050      0.300
 O3   P1 #1      O2    32   25    6    0     112.354      2.666     -0.019     -0.039      0.300
 O2   P1 #1      C1     6   25    1    0     105.454      7.166     -0.025     -0.135      0.300
 C1   P1 #1      O2     1   25    6    0     105.454      7.166     -0.007     -0.039      0.300
 O3   P1 #1      C1    32   25    1    0     117.359      9.468     -0.019     -0.137      0.300
 C1   P1 #1      O3     1   25   32    0     117.359      9.468     -0.007     -0.052      0.300
 P1   O1 #2      H1    25    6   24    0     116.351     -2.182     -0.026      0.051      0.350
 H1   O1 #2      P1    24    6   25    0     116.351     -2.182     -0.006      0.002      0.050
 P1   O2 #3      H2    25    6   24    0     110.408     -8.125     -0.025      0.178      0.350
 H2   O2 #3      P1    24    6   25    0     110.408     -8.125     -0.003      0.003      0.050
 C1   N1 #6      C4     1   10    3    0     111.239     -8.361      0.008      0.003     -0.021
 C4   N1 #6      C1     3   10    1    0     111.239     -8.361      0.011     -0.080      0.340
 C1   N1 #6      H4     1   10   28    0     123.902      3.836      0.008      0.012      0.155
 H4   N1 #6      C1    28   10    1    0     123.902      3.836      0.000      0.000     -0.051
 C4   N1 #6      H4     3   10   28    0     118.011     -2.266      0.011     -0.009      0.137
 H4   N1 #6      C4    28   10    3    0     118.011     -2.266      0.000      0.000      0.066
 P1   C1 #7      N1    25    1   10    0     110.521      5.699     -0.007     -0.052      0.500
 N1   C1 #7      P1    10    1   25    0     110.521      5.699      0.008      0.034      0.300
 P1   C1 #7      C2    25    1    1    0     114.092      1.736     -0.007     -0.016      0.500
 C2   C1 #7      P1     1    1   25    0     114.092      1.736      0.011      0.014      0.300
 P1   C1 #7      H3    25    1    5    0     109.378     -0.108     -0.007      0.001      0.350
 H3   C1 #7      P1     5    1   25    0     109.378     -0.108      0.001      0.000      0.050
 N1   C1 #7      C2    10    1    1    0     102.495     -7.465      0.008     -0.050      0.338
 C2   C1 #7      N1     1    1   10    0     102.495     -7.465      0.011     -0.039      0.187
 N1   C1 #7      H3    10    1    5    0     108.189      0.543      0.008      0.003      0.261
 H3   C1 #7      N1     5    1   10    0     108.189      0.543      0.001      0.000      0.043
 C2   C1 #7      H3     1    1    5    0     111.857      1.308      0.011      0.008      0.227
 H3   C1 #7      C2     5    1    1    0     111.857      1.308      0.001      0.000      0.070
 C1   C2 #8      C3     1    1    1    0     103.840     -5.768      0.011     -0.033      0.206
 C3   C2 #8      C1     1    1    1    0     103.840     -5.768      0.021     -0.061      0.206
 C1   C2 #8      H5     1    1    5    0     113.320      2.771      0.011      0.017      0.227
 H5   C2 #8      C1     5    1    1    0     113.320      2.771      0.000      0.000      0.070
 C1   C2 #8      H6     1    1    5    0     109.904     -0.645      0.011     -0.004      0.227
 H6   C2 #8      C1     5    1    1    0     109.904     -0.645      0.004      0.000      0.070
 C3   C2 #8      H5     1    1    5    0     112.454      1.905      0.021      0.022      0.227
 H5   C2 #8      C3     5    1    1    0     112.454      1.905      0.000      0.000      0.070
 C3   C2 #8      H6     1    1    5    0     109.027     -1.522      0.021     -0.018      0.227
 H6   C2 #8      C3     5    1    1    0     109.027     -1.522      0.004     -0.001      0.070
 H5   C2 #8      H6     5    1    5    0     108.196     -0.640      0.000      0.000      0.115
 H6   C2 #8      H5     5    1    5    0     108.196     -0.640      0.004     -0.001      0.115
 C2   C3 #9      C4     1    1    3    0     103.138     -4.379      0.021     -0.048      0.211
 C4   C3 #9      C2     3    1    1    0     103.138     -4.379      0.016     -0.016      0.092
 C2   C3 #9      H7     1    1    5    0     111.650      1.101      0.021      0.013      0.227
 H7   C3 #9      C2     5    1    1    0     111.650      1.101      0.001      0.000      0.070
 C2   C3 #9      H8     1    1    5    0     111.627      1.078      0.021      0.013      0.227
 H8   C3 #9      C2     5    1    1    0     111.627      1.078      0.000      0.000      0.070
 C4   C3 #9      H7     3    1    5    0     109.075      0.690      0.016      0.004      0.157
 H7   C3 #9      C4     5    1    3    0     109.075      0.690      0.001      0.000      0.115
 C4   C3 #9      H8     3    1    5    0     110.940      2.555      0.016      0.016      0.157
 H8   C3 #9      C4     5    1    3    0     110.940      2.555      0.000      0.000      0.115
 H7   C3 #9      H8     5    1    5    0     110.202      1.366      0.001      0.000      0.115
 H8   C3 #9      H7     5    1    5    0     110.202      1.366      0.000      0.000      0.115
 O4   C4 #10     N1     7    3   10    0     124.852     -2.300     -0.005      0.021      0.771
 N1   C4 #10     O4    10    3    7    0     124.852     -2.300      0.011     -0.023      0.353
 O4   C4 #10     C3     7    3    1    0     126.694      2.284     -0.005     -0.023      0.856
 C3   C4 #10     O4     1    3    7    0     126.694      2.284      0.016      0.014      0.154
 N1   C4 #10     C3    10    3    1    0     108.439     -4.296      0.011     -0.089      0.732
 C3   C4 #10     N1     1    3   10    0     108.439     -4.296      0.016     -0.039      0.223

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9863


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H4 #14         1 10  3 28       -24.315      -0.259     -0.020
 C1   N1   H4   C4 #10         1 10 28  3        27.542      -0.333     -0.020
 C4   N1   H4   C1 #7          3 10 28  1       -25.767      -0.291     -0.020
 O4   C4   N1   C3 #9          7  3 10  1        -1.275       0.005      0.129
 O4   C4   C3   N1 #6          7  3  1 10         1.304       0.005      0.129
 N1   C4   C3   O4 #5         10  3  1  7        -1.102       0.003      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8700


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #7      N1 #6      C4       25   1  10   3     0     -93.688     0.596   0.000   0.000   1.000
 P1   C1 #7      N1 #6      H4       25   1  10  28     0      56.570     0.002   0.000   0.000   0.300
 P1   C1 #7      C2 #8      C3       25   1   1   1     0      86.801     0.125   0.000   0.000   0.300
 P1   C1 #7      C2 #8      H5       25   1   1   5     0     -35.512     0.106   0.000   0.000   0.295
 P1   C1 #7      C2 #8      H6       25   1   1   5     0    -156.692     0.097   0.000   0.000   0.295
 O1   P1 #1      O2 #3      H2        6  25   6  24     0     -79.416    -9.012  -3.209  -7.622   1.065
 O1   P1 #1      C1 #7      N1        6  25   1  10     0    -160.838     0.069   0.000   0.000   0.300
 O1   P1 #1      C1 #7      C2        6  25   1   1     0      84.300     0.106   0.000   0.000   0.300
 O1   P1 #1      C1 #7      H3        6  25   1   5     0     -41.828     0.104   0.000   0.000   0.495
 O2   P1 #1      O1 #2      H1        6  25   6  24     0     -77.237    -9.006  -3.209  -7.622   1.065
 O2   P1 #1      C1 #7      N1        6  25   1  10     0     -55.582     0.004   0.000   0.000   0.300
 O2   P1 #1      C1 #7      C2        6  25   1   1     0    -170.444     0.018   0.000   0.000   0.300
 O2   P1 #1      C1 #7      H3        6  25   1   5     0      63.428     0.004   0.000   0.000   0.495
 O3   P1 #1      O1 #2      H1       32  25   6  24     0     162.955    -0.362  -5.891  -3.332   0.290
 O3   P1 #1      O2 #3      H2       32  25   6  24     0      41.465    -6.551  -5.891  -3.332   0.290
 O3   P1 #1      C1 #7      N1       32  25   1  10     0      70.386     0.022   0.000   0.000   0.300
 O3   P1 #1      C1 #7      C2       32  25   1   1     0     -44.476     0.175   0.000   0.288   0.218
 O3   P1 #1      C1 #7      H3       32  25   1   5     0    -170.604     0.009   0.000  -0.130   0.214
 O4   C4 #10     N1 #6      C1        7   3  10   1     0     166.814     0.306  -0.319   6.294  -0.147
 O4   C4 #10     N1 #6      H4        7   3  10  28     0      14.614     1.338   1.435   4.975  -0.454
 O4   C4 #10     C3 #9      C2        7   3   1   1     0     171.650     0.023   0.825   0.139   0.325
 O4   C4 #10     C3 #9      H7        7   3   1   5     0     -69.562    -0.772   0.659  -1.407   0.308
 O4   C4 #10     C3 #9      H8        7   3   1   5     0      52.010    -0.328   0.659  -1.407   0.308
 N1   C1 #7      C2 #8      C3       10   1   1   1     5     -32.697     0.595   0.200  -0.800   1.500
 N1   C1 #7      C2 #8      H5       10   1   1   5     0    -155.011     0.158   0.000   0.000   0.427
 N1   C1 #7      C2 #8      H6       10   1   1   5     0      83.809     0.145   0.000   0.000   0.427
 N1   C4 #10     C3 #9      C2       10   3   1   1     5      -9.725     0.000   0.000   0.000   0.000
 N1   C4 #10     C3 #9      H7       10   3   1   5     0     109.063     0.560  -0.412   0.693   0.087
 N1   C4 #10     C3 #9      H8       10   3   1   5     0    -129.365     0.421  -0.412   0.693   0.087
 C1   P1 #1      O1 #2      H1        1  25   6  24     0      32.148     0.289   0.000   0.000   0.650
 C1   P1 #1      O2 #3      H2        1  25   6  24     0     170.458     0.040   0.000   0.000   0.650
 C1   N1 #6      C4 #10     C3        1  10   3   1     5     -11.843     0.253   0.000   6.000   0.000
 C1   C2 #8      C3 #9      C4        1   1   1   3     5      26.044     0.940   0.200  -0.800   1.500
 C1   C2 #8      C3 #9      H7        1   1   1   5     0     -90.938    -0.177   0.639  -0.630   0.264
 C1   C2 #8      C3 #9      H8        1   1   1   5     0     145.209     0.017   0.639  -0.630   0.264
 C2   C1 #7      N1 #6      C4        1   1  10   3     5      28.276     0.000   0.000   0.000   0.000
 C2   C1 #7      N1 #6      H4        1   1  10  28     0     178.534     0.000   0.552  -0.380   0.326
 C3   C2 #8      C1 #7      H3        1   1   1   5     0    -148.379     0.017   0.639  -0.630   0.264
 C3   C4 #10     N1 #6      H4        1   3  10  28     0    -164.043     0.654  -0.294   5.805   1.342
 C4   N1 #6      C1 #7      H3        3  10   1   5     0     146.583     0.252  -2.099   1.363   0.021
 C4   C3 #9      C2 #8      H5        3   1   1   5     0     148.929    -0.003  -0.256   0.058   0.000
 C4   C3 #9      C2 #8      H6        3   1   1   5     0     -91.075    -0.068  -0.256   0.058   0.000
 H3   C1 #7      N1 #6      H4        5   1  10  28     0     -63.159    -0.445  -0.616   0.000   0.274
 H3   C1 #7      C2 #8      H5        5   1   1   5     0      89.307    -1.091   0.284  -1.386   0.314
 H3   C1 #7      C2 #8      H6        5   1   1   5     0     -31.873     0.018   0.284  -1.386   0.314
 H5   C2 #8      C3 #9      H7        5   1   1   5     0      31.947     0.015   0.284  -1.386   0.314
 H5   C2 #8      C3 #9      H8        5   1   1   5     0     -91.905    -1.075   0.284  -1.386   0.314
 H6   C2 #8      C3 #9      H7        5   1   1   5     0     151.942    -0.149   0.284  -1.386   0.314
 H6   C2 #8      C3 #9      H8        5   1   1   5     0      28.090     0.133   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -21.4260


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -97.438     0.646    10.096    -9.451   -73.993   -24.090

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O4 #5      P1 #1       4.351   -0.070    0.012   -0.082  -53.439  3.623  0.137 
 N1 #6      O1 #2       3.969   -0.064    0.033   -0.097   34.895  3.742  0.071 
 N1 #6      O2 #3       3.057    0.287    0.816   -0.529   45.133  3.742  0.071 
 N1 #6      O3 #4       3.368   -0.009    0.290   -0.299   37.239  3.767  0.072 
 C1 #7      O4 #5       3.490   -0.049    0.162   -0.211  -12.034  3.747  0.067 
 C2 #8      O1 #2       3.483   -0.044    0.184   -0.228    0.000  3.771  0.068 
 C2 #8      O2 #3       4.083   -0.056    0.024   -0.081    0.000  3.771  0.068 
 C2 #8      O3 #4       3.273    0.064    0.426   -0.361    0.000  3.795  0.069 
 C2 #8      O4 #5       3.566   -0.059    0.125   -0.184    0.000  3.747  0.067 
 C3 #9      P1 #1       3.392    0.024    0.614   -0.590    5.484  3.842  0.131 
 C3 #9      O3 #4       3.329    0.025    0.348   -0.324   -4.196  3.795  0.069 
 C4 #10     P1 #1       3.379    0.064    0.692   -0.628   51.341  3.869  0.130 
 C4 #10     O2 #3       4.041   -0.059    0.030   -0.090  -35.618  3.799  0.067 
 C4 #10     O3 #4       3.515   -0.041    0.195   -0.236  -37.098  3.823  0.068 
 H1 #11     C1 #7       2.770    0.060    0.257   -0.197   13.253  3.276  0.033 
 H1 #11     C2 #8       3.569   -0.027    0.011   -0.038    0.000  3.276  0.033 
 H2 #12     C1 #7       3.590   -0.026    0.010   -0.036   10.266  3.276  0.033 
 H3 #13     O1 #2       2.814    0.062    0.271   -0.209    0.000  3.325  0.035 
 H3 #13     O2 #3       2.959   -0.001    0.150   -0.151    0.000  3.325  0.035 
 H3 #13     O3 #4       3.694   -0.027    0.010   -0.038    0.000  3.368  0.034 
 H3 #13     C3 #9       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H3 #13     C4 #10      3.192    0.009    0.136   -0.127    0.000  3.633  0.027 
 H3 #13     H1 #11      2.473    0.002    0.095   -0.093    0.000  2.792  0.021 
 H4 #14     P1 #1       2.996   -0.057    0.139   -0.196   37.592  3.174  0.067 
 H4 #14     O4 #5       2.566   -0.017    0.010   -0.028  -20.078  2.443  0.019 
 H4 #14     C2 #8       3.298   -0.033    0.030   -0.063    0.000  3.276  0.033 
 H4 #14     C3 #9       3.281   -0.033    0.032   -0.065    1.688  3.276  0.033 
 H4 #14     H3 #13      2.555   -0.011    0.064   -0.075    0.000  2.792  0.021 
 H5 #15     P1 #1       2.872    0.162    0.560   -0.398    0.000  3.449  0.061 
 H5 #15     O1 #2       3.173   -0.032    0.064   -0.096    0.000  3.325  0.035 
 H5 #15     O3 #4       3.178   -0.029    0.072   -0.101    0.000  3.368  0.034 
 H5 #15     N1 #6       3.269   -0.017    0.087   -0.104    0.000  3.563  0.030 
 H5 #15     C4 #10      3.311   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H5 #15     H3 #13      2.753   -0.015    0.056   -0.071    0.000  2.970  0.022 
 H6 #16     P1 #1       3.715   -0.051    0.023   -0.074    0.000  3.449  0.061 
 H6 #16     N1 #6       2.757    0.301    0.614   -0.314    0.000  3.563  0.030 
 H6 #16     C4 #10      2.874    0.197    0.449   -0.251    0.000  3.633  0.027 
 H6 #16     H3 #13      2.368    0.136    0.324   -0.188    0.000  2.970  0.022 
 H7 #17     P1 #1       3.322   -0.057    0.098   -0.155    0.000  3.449  0.061 
 H7 #17     O3 #4       2.788    0.106    0.341   -0.235    0.000  3.368  0.034 
 H7 #17     O4 #5       2.835    0.031    0.218   -0.187    0.000  3.280  0.036 
 H7 #17     N1 #6       2.994    0.064    0.248   -0.184    0.000  3.563  0.030 
 H7 #17     C1 #7       2.920    0.129    0.348   -0.218    0.000  3.599  0.028 
 H7 #17     H5 #15      2.415    0.095    0.261   -0.165    0.000  2.970  0.022 
 H7 #17     H6 #16      3.035   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H8 #18     O4 #5       2.768    0.069    0.287   -0.218    0.000  3.280  0.036 
 H8 #18     N1 #6       3.147    0.005    0.139   -0.133    0.000  3.563  0.030 
 H8 #18     C1 #7       3.307   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H8 #18     H5 #15      2.764   -0.016    0.053   -0.069    0.000  2.970  0.022 
 H8 #18     H6 #16      2.343    0.162    0.363   -0.201    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEHDAX

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2        22    C3 #3        22    C4 #4         2
 C5 #5         3    O1 #6         7    N1 #7        10    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 H6 #13       28    H7 #14       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       CR3R   C3 #3       CR3R   C4 #4       C=C 
 C5 #5       C=ON   O1 #6       O=CN   N1 #7       NC=O   H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 H6 #13      HNCO   H7 #14      HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.080    C2 #2     -0.060    C3 #3     -0.160    C4 #4     -0.300
 C5 #5      0.630    O1 #6     -0.570    N1 #7     -0.800    H1 #8      0.100
 H2 #9      0.100    H3 #10     0.100    H4 #11     0.150    H5 #12     0.150
 H6 #13     0.370    H7 #14     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    O1 #6      0.000    N1 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -17.65295
 
 Bond Stretching          3.07692
 Angle Bending           13.15696
 Out-of-Plane Bending    -0.21865
 Stretch-Bend            -2.81307
 Bond Torsion
     Rotatable Bonds      3.05154
     Ring Bonds           1.57792
     Total Torsion        4.62946
 Nonbonded
     vdW Repulsion        7.58217
     vdW Attraction      -5.70800
     Net vdW              1.87417
 Electrostatic          -37.35874
 
     RMS gradient =  3.12E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2   22     0      1.413    1.448   -0.035     0.476     4.926
 C1 #1      C3 #3          2   22     0      1.406    1.448   -0.042     0.669     4.926
 C1 #1      C4 #4          2    2     0      1.315    1.333   -0.018     0.227     9.505
 C2 #2      C3 #3         22   22     0      1.581    1.499    0.082     1.620     3.969
 C2 #2      C5 #5         22    3     0      1.476    1.465    0.011     0.037     4.593
 C2 #2      H1 #8         22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #3      H2 #9         22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #3      H3 #10        22    5     0      1.081    1.082   -0.001     0.001     5.191
 C4 #4      H4 #11         2    5     0      1.084    1.083    0.001     0.000     5.170
 C4 #4      H5 #12         2    5     0      1.085    1.083    0.002     0.002     5.170
 C5 #5      O1 #6          3    7     0      1.223    1.222    0.001     0.001    12.950
 C5 #5      N1 #7          3   10     0      1.362    1.369   -0.007     0.019     5.829
 N1 #7      H6 #13        10   28     0      1.009    1.015   -0.006     0.016     6.663
 N1 #7      H7 #14        10   28     0      1.011    1.015   -0.004     0.009     6.663

      TOTAL BOND STRAIN ENERGY =     3.0769


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22    2   22    3      68.206     58.963      9.243      0.315      0.180
 C2   C1 #1      C4    22    2    2    0     146.739    126.820     19.919      6.058      0.809
 C3   C1 #1      C4    22    2    2    0     145.046    126.820     18.226      5.142      0.809
 C1   C2 #2      C3     2   22   22    3      55.708     60.845     -5.137      0.099      0.166
 C1   C2 #2      C5     2   22    3    0     118.864    114.147      4.717      0.451      0.956
 C1   C2 #2      H1     2   22    5    0     117.873    115.869      2.004      0.050      0.573
 C3   C2 #2      C5    22   22    3    0     118.207    119.252     -1.045      0.021      0.861
 C3   C2 #2      H1    22   22    5    0     116.665    117.875     -1.210      0.019      0.583
 C5   C2 #2      H1     3   22    5    0     116.056    116.738     -0.682      0.006      0.559
 C1   C3 #3      C2     2   22   22    3      56.085     60.845     -4.760      0.085      0.166
 C1   C3 #3      H2     2   22    5    0     117.613    115.869      1.744      0.038      0.573
 C1   C3 #3      H3     2   22    5    0     117.609    115.869      1.740      0.038      0.573
 C2   C3 #3      H2    22   22    5    0     118.008    117.875      0.133      0.000      0.583
 C2   C3 #3      H3    22   22    5    0     117.746    117.875     -0.129      0.000      0.583
 H2   C3 #3      H3     5   22    5    0     116.332    114.938      1.394      0.010      0.242
 C1   C4 #4      H4     2    2    5    0     121.515    121.004      0.511      0.003      0.535
 C1   C4 #4      H5     2    2    5    0     120.667    121.004     -0.337      0.001      0.535
 H4   C4 #4      H5     5    2    5    0     117.817    119.523     -1.706      0.024      0.365
 C2   C5 #5      O1    22    3    7    0     121.731    121.851     -0.120      0.000      1.093
 C2   C5 #5      N1    22    3   10    0     115.763    113.651      2.112      0.104      1.076
 O1   C5 #5      N1     7    3   10    0     122.487    127.152     -4.665      0.447      0.907
 C5   N1 #7      H6     3   10   28    0     121.687    120.277      1.410      0.025      0.575
 C5   N1 #7      H7     3   10   28    0     117.338    120.277     -2.939      0.111      0.575
 H6   N1 #7      H7    28   10   28    0     119.074    115.630      3.444      0.110      0.435

     TOTAL ANGLE STRAIN ENERGY =    13.1570


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22    2   22    5      68.206      9.243     -0.035     -0.246      0.300
 C3   C1 #1      C2    22    2   22    5      68.206      9.243     -0.042     -0.290      0.300
 C2   C1 #1      C4    22    2    2    0     146.739     19.919     -0.035     -0.531      0.300
 C4   C1 #1      C2     2    2   22    0     146.739     19.919     -0.018     -0.269      0.300
 C3   C1 #1      C4    22    2    2    0     145.046     18.226     -0.042     -0.572      0.300
 C4   C1 #1      C3     2    2   22    0     145.046     18.226     -0.018     -0.246      0.300
 C1   C2 #2      C3     2   22   22    5      55.708     -5.137     -0.035      0.137      0.300
 C3   C2 #2      C1    22   22    2    5      55.708     -5.137      0.082     -0.316      0.300
 C1   C2 #2      C5     2   22    3    0     118.864      4.717     -0.035     -0.126      0.300
 C5   C2 #2      C1     3   22    2    0     118.864      4.717      0.011      0.038      0.300
 C1   C2 #2      H1     2   22    5    0     117.873      2.004     -0.035     -0.053      0.300
 H1   C2 #2      C1     5   22    2    0     117.873      2.004      0.000      0.000      0.100
 C3   C2 #2      C5    22   22    3    0     118.207     -1.045      0.082     -0.064      0.300
 C5   C2 #2      C3     3   22   22    0     118.207     -1.045      0.011     -0.008      0.300
 C3   C2 #2      H1    22   22    5    0     116.665     -1.210      0.082     -0.027      0.108
 H1   C2 #2      C3     5   22   22    0     116.665     -1.210      0.000      0.000      0.181
 C5   C2 #2      H1     3   22    5    0     116.056     -0.682      0.011     -0.006      0.300
 H1   C2 #2      C5     5   22    3    0     116.056     -0.682      0.000      0.000      0.100
 C1   C3 #3      C2     2   22   22    5      56.085     -4.760     -0.042      0.149      0.300
 C2   C3 #3      C1    22   22    2    5      56.085     -4.760      0.082     -0.293      0.300
 C1   C3 #3      H2     2   22    5    0     117.613      1.744     -0.042     -0.055      0.300
 H2   C3 #3      C1     5   22    2    0     117.613      1.744      0.000      0.000      0.100
 C1   C3 #3      H3     2   22    5    0     117.609      1.740     -0.042     -0.055      0.300
 H3   C3 #3      C1     5   22    2    0     117.609      1.740     -0.001     -0.001      0.100
 C2   C3 #3      H2    22   22    5    0     118.008      0.133      0.082      0.003      0.108
 H2   C3 #3      C2     5   22   22    0     118.008      0.133      0.000      0.000      0.181
 C2   C3 #3      H3    22   22    5    0     117.746     -0.129      0.082     -0.003      0.108
 H3   C3 #3      C2     5   22   22    0     117.746     -0.129     -0.001      0.000      0.181
 H2   C3 #3      H3     5   22    5    0     116.332      1.394      0.000      0.000      0.254
 H3   C3 #3      H2     5   22    5    0     116.332      1.394     -0.001     -0.001      0.254
 C1   C4 #4      H4     2    2    5    0     121.515      0.511     -0.018     -0.005      0.207
 H4   C4 #4      C1     5    2    2    0     121.515      0.511      0.001      0.000      0.157
 C1   C4 #4      H5     2    2    5    0     120.667     -0.337     -0.018      0.003      0.207
 H5   C4 #4      C1     5    2    2    0     120.667     -0.337      0.002      0.000      0.157
 H4   C4 #4      H5     5    2    5    0     117.817     -1.706      0.001      0.000      0.140
 H5   C4 #4      H4     5    2    5    0     117.817     -1.706      0.002     -0.001      0.140
 C2   C5 #5      O1    22    3    7    0     121.731     -0.120      0.011     -0.001      0.300
 O1   C5 #5      C2     7    3   22    0     121.731     -0.120      0.001      0.000      0.300
 C2   C5 #5      N1    22    3   10    0     115.763      2.112      0.011      0.017      0.300
 N1   C5 #5      C2    10    3   22    0     115.763      2.112     -0.007     -0.011      0.300
 O1   C5 #5      N1     7    3   10    0     122.487     -4.665      0.001     -0.007      0.771
 N1   C5 #5      O1    10    3    7    0     122.487     -4.665     -0.007      0.028      0.353
 C5   N1 #7      H6     3   10   28    0     121.687      1.410     -0.007     -0.003      0.137
 H6   N1 #7      C5    28   10    3    0     121.687      1.410     -0.006     -0.001      0.066
 C5   N1 #7      H7     3   10   28    0     117.338     -2.939     -0.007      0.007      0.137
 H7   N1 #7      C5    28   10    3    0     117.338     -2.939     -0.004      0.002      0.066
 H6   N1 #7      H7    28   10   28    0     119.074      3.444     -0.006     -0.004      0.081
 H7   N1 #7      H6    28   10   28    0     119.074      3.444     -0.004     -0.003      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.8131


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   C4 #4         22  2 22  2         0.582       0.000      0.020
 C2   C1   C4   C3 #3         22  2  2 22        -0.985       0.000      0.020
 C3   C1   C4   C2 #2         22  2  2 22         0.943       0.000      0.020
 C1   C4   H4   H5 #12         2  2  5  5        -0.295       0.000      0.006
 C1   C4   H5   H4 #11         2  2  5  5         0.293       0.000      0.006
 H4   C4   H5   C1 #1          5  2  5  2        -0.284       0.000      0.006
 C2   C5   O1   N1 #7         22  3  7 10        -1.363       0.005      0.130
 C2   C5   N1   O1 #6         22  3 10  7         1.287       0.005      0.130
 O1   C5   N1   C2 #2          7  3 10 22        -1.374       0.005      0.130
 C5   N1   H6   H7 #14         3 10 28 28       -14.039      -0.082     -0.019
 C5   N1   H7   H6 #13         3 10 28 28        13.437      -0.075     -0.019
 H6   N1   H7   C5 #5         28 10 28  3       -13.662      -0.078     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2186


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      H2        2  22  22   5     0    -105.963     0.206   0.000   0.000   0.236
 C1   C2 #2      C3 #3      H3        2  22  22   5     0     106.101     0.206   0.000   0.000   0.236
 C1   C2 #2      C5 #5      O1        2  22   3   7     0     116.162     0.718   0.000   0.400   0.400
 C1   C2 #2      C5 #5      N1        2  22   3  10     0     -65.351     0.000   0.000   0.000   0.000
 C1   C3 #3      C2 #2      C5        2  22  22   3     0     107.294     0.211   0.000   0.000   0.236
 C1   C3 #3      C2 #2      H1        2  22  22   5     0    -106.904     0.209   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H2       22   2  22   5     0     106.673     0.000   0.000   0.000   0.000
 C2   C1 #1      C3 #3      H3       22   2  22   5     0    -106.347     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      H4       22   2   2   5     0      -0.469     0.001   0.000  12.000   0.000
 C2   C1 #1      C4 #4      H5       22   2   2   5     0     179.188     0.002   0.000  12.000   0.000
 C2   C3 #3      C1 #1      C4       22  22   2   2     0     178.984     0.000   0.000   0.000   0.000
 C2   C5 #5      N1 #7      H6       22   3  10  28     0      10.331     0.193   0.000   6.000   0.000
 C2   C5 #5      N1 #7      H7       22   3  10  28     0     174.483     0.055   0.000   6.000   0.000
 C3   C1 #1      C2 #2      C5       22   2  22   3     0    -106.103     0.000   0.000   0.000   0.000
 C3   C1 #1      C2 #2      H1       22   2  22   5     0     104.704     0.000   0.000   0.000   0.000
 C3   C1 #1      C4 #4      H4       22   2   2   5     0    -178.750     0.006   0.000  12.000   0.000
 C3   C1 #1      C4 #4      H5       22   2   2   5     0       0.907     0.003   0.000  12.000   0.000
 C3   C2 #2      C1 #1      C4       22  22   2   2     0    -178.939     0.000   0.000   0.000   0.000
 C3   C2 #2      C5 #5      O1       22  22   3   7     0      51.908     0.265   0.000   0.400   0.400
 C3   C2 #2      C5 #5      N1       22  22   3  10     0    -129.605     0.000   0.000   0.000   0.000
 C4   C1 #1      C2 #2      C5        2   2  22   3     0      74.958     0.000   0.000   0.000   0.000
 C4   C1 #1      C2 #2      H1        2   2  22   5     0     -74.235     0.000   0.000   0.000   0.000
 C4   C1 #1      C3 #3      H2        2   2  22   5     0     -74.343     0.000   0.000   0.000   0.000
 C4   C1 #1      C3 #3      H3        2   2  22   5     0      72.637     0.000   0.000   0.000   0.000
 C5   C2 #2      C3 #3      H2        3  22  22   5     0       1.331     0.236   0.000   0.000   0.236
 C5   C2 #2      C3 #3      H3        3  22  22   5     0    -146.606     0.139   0.000   0.000   0.236
 O1   C5 #5      C2 #2      H1        7   3  22   5     0     -94.099     0.641   0.000   0.400   0.400
 O1   C5 #5      N1 #7      H6        7   3  10  28     0    -171.195     0.101   1.435   4.975  -0.454
 O1   C5 #5      N1 #7      H7        7   3  10  28     0      -7.043     1.066   1.435   4.975  -0.454
 N1   C5 #5      C2 #2      H1       10   3  22   5     0      84.387     0.000   0.000   0.000   0.000
 H1   C2 #2      C3 #3      H2        5  22  22   5     0     147.134     0.136   0.000   0.000   0.236
 H1   C2 #2      C3 #3      H3        5  22  22   5     0      -0.803     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     4.6295


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -32.433     1.874     7.582    -5.708   -37.359     3.052

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C4 #4       3.479    0.106    0.492   -0.386  -13.337  4.095  0.067 
 O1 #6      C1 #1       3.405    0.039    0.342   -0.303    3.288  3.916  0.061 
 O1 #6      C3 #3       3.074    0.285    0.784   -0.500    7.271  3.776  0.066 
 N1 #7      C1 #1       3.055    0.998    1.848   -0.850    5.134  4.055  0.068 
 N1 #7      C3 #3       3.681   -0.053    0.163   -0.217    8.545  3.938  0.070 
 N1 #7      C4 #4       3.613   -0.003    0.285   -0.288   21.758  4.055  0.068 
 H1 #8      C4 #4       3.189    0.052    0.204   -0.152   -2.307  3.793  0.025 
 H1 #8      O1 #6       2.984   -0.016    0.118   -0.134   -4.680  3.280  0.036 
 H1 #8      N1 #7       2.947    0.093    0.297   -0.204   -6.648  3.563  0.030 
 H2 #9      C4 #4       3.164    0.063    0.223   -0.160   -2.325  3.793  0.025 
 H2 #9      C5 #5       2.808    0.283    0.574   -0.292    5.491  3.633  0.027 
 H2 #9      O1 #6       2.925   -0.002    0.150   -0.152   -6.361  3.280  0.036 
 H3 #10     C4 #4       3.157    0.067    0.229   -0.162   -2.330  3.793  0.025 
 H3 #10     C5 #5       3.524   -0.027    0.040   -0.067    4.390  3.633  0.027 
 H3 #10     H1 #8       2.569    0.018    0.128   -0.111    0.951  2.970  0.022 
 H4 #11     C2 #2       3.066    0.053    0.218   -0.165   -0.719  3.633  0.027 
 H4 #11     C3 #3       3.493   -0.026    0.045   -0.071   -1.687  3.633  0.027 
 H4 #11     C5 #5       3.726   -0.027    0.020   -0.047    8.310  3.633  0.027 
 H4 #11     N1 #7       3.475   -0.029    0.041   -0.070  -11.306  3.563  0.030 
 H5 #12     C2 #2       3.496   -0.026    0.045   -0.071   -0.632  3.633  0.027 
 H5 #12     C3 #3       3.024    0.075    0.256   -0.181   -1.944  3.633  0.027 
 H6 #13     C1 #1       2.879    0.056    0.242   -0.186   -3.356  3.403  0.031 
 H6 #13     C2 #2       2.584    0.274    0.594   -0.319   -2.099  3.299  0.033 
 H6 #13     C4 #4       3.099   -0.014    0.101   -0.115  -11.706  3.403  0.031 
 H6 #13     H4 #11      2.707   -0.020    0.031   -0.052    6.684  2.792  0.021 
 H7 #14     C2 #2       3.322   -0.033    0.030   -0.063   -1.640  3.299  0.033 
 H7 #14     O1 #6       2.490   -0.019    0.015   -0.034  -20.683  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEJJEJ

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C1 #2         3    C2 #3        30    C3 #4        20
 N1 #5        10    C4 #6         4    C5 #7         2    C6 #8         1
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    H1 #15       28    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   C1 #2       C=ON   C2 #3       CE4R   C3 #4       CR4R
 N1 #5       NC=O   C4 #6       =C=    C5 #7       C=C    C6 #8       CR  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     H1 #15      HNCO   H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C1 #2      0.701    C2 #3     -0.175    C3 #4      0.363
 N1 #5     -0.655    C4 #6     -0.099    C5 #7     -0.235    C6 #8      0.143
 C7 #9     -0.143    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 C11 #13   -0.150    C12 #14   -0.150    H1 #15     0.370    H2 #16     0.000
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.150    H8 #22     0.150    H9 #23     0.150    H10 #24    0.150
 H11 #25    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 N1 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      3.65242
 
 Bond Stretching          2.06784
 Angle Bending            3.15670
 Out-of-Plane Bending    -2.47630
 Stretch-Bend            -0.19797
 Bond Torsion
     Rotatable Bonds      0.66495
     Ring Bonds           4.72620
     Total Torsion        5.39115
 Nonbonded
     vdW Repulsion       38.57907
     vdW Attraction     -21.11622
     Net vdW             17.46284
 Electrostatic          -21.75185
 
     RMS gradient =  3.29E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          7    3     0      1.211    1.222   -0.011     0.119    12.950
 C1 #2      C2 #3          3   30     1      1.462    1.471   -0.009     0.029     4.481
 C1 #2      N1 #5          3   10     0      1.356    1.369   -0.013     0.076     5.829
 C2 #3      C3 #4         30   20     0      1.523    1.507    0.016     0.073     3.977
 C2 #3      C4 #6         30    4     0      1.285    1.282    0.003     0.007    10.227
 C3 #4      N1 #5         20   10     0      1.464    1.456    0.008     0.022     4.240
 C3 #4      C6 #8         20    1     0      1.531    1.504    0.027     0.229     4.650
 C3 #4      H2 #16        20    5     0      1.098    1.093    0.005     0.007     4.852
 N1 #5      H1 #15        10   28     0      1.009    1.015   -0.006     0.015     6.663
 C4 #6      C5 #7          4    2     0      1.298    1.297    0.001     0.000     9.538
 C5 #7      H3 #17         2    5     0      1.084    1.083    0.001     0.000     5.170
 C5 #7      H4 #18         2    5     0      1.084    1.083    0.001     0.001     5.170
 C6 #8      C7 #9          1   37     0      1.511    1.486    0.025     0.208     4.957
 C6 #8      H5 #19         1    5     0      1.098    1.093    0.005     0.009     4.766
 C6 #8      H6 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #9      C8 #10        37   37     0      1.402    1.374    0.028     0.294     5.573
 C7 #9      C12 #14       37   37     0      1.402    1.374    0.028     0.299     5.573
 C8 #10     C9 #11        37   37     0      1.396    1.374    0.022     0.180     5.573
 C8 #10     H7 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C9 #11     C10 #12       37   37     0      1.393    1.374    0.019     0.145     5.573
 C9 #11     H8 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #12    C11 #13       37   37     0      1.393    1.374    0.019     0.145     5.573
 C10 #12    H9 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #13    C12 #14       37   37     0      1.396    1.374    0.022     0.180     5.573
 C11 #13    H10 #24       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #14    H11 #25       37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     2.0678


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      C2     7    3   30    1     136.233    129.010      7.223      1.056      0.972
 O1   C1 #2      N1     7    3   10    0     131.647    127.152      4.495      0.389      0.907
 C2   C1 #2      N1    30    3   10    7      92.015     90.508      1.507      0.071      1.438
 C1   C2 #3      C3     3   30   20    7      86.801     89.957     -3.156      0.286      1.280
 C1   C2 #3      C4     3   30    4    1     135.937    134.566      1.371      0.029      0.721
 C3   C2 #3      C4    20   30    4    0     136.634    136.444      0.190      0.001      0.690
 C2   C3 #4      N1    30   20   10    4      85.481     86.657     -1.176      0.046      1.507
 C2   C3 #4      C6    30   20    1    0     116.024    115.220      0.804      0.013      0.908
 C2   C3 #4      H2    30   20    5    0     114.551    116.038     -1.487      0.034      0.688
 N1   C3 #4      C6    10   20    1    0     113.602    110.057      3.545      0.296      1.100
 N1   C3 #4      H2    10   20    5    0     111.251    112.010     -0.759      0.008      0.663
 C6   C3 #4      H2     1   20    5    0     113.040    114.057     -1.017      0.010      0.417
 C1   N1 #5      C3     3   10   20    4      93.255     93.349     -0.094      0.000      1.371
 C1   N1 #5      H1     3   10   28    0     117.002    120.277     -3.275      0.138      0.575
 C3   N1 #5      H1    20   10   28    0     128.376    123.394      4.982      0.291      0.555
 C2   C4 #6      C5    30    4    2    0     179.725    180.000     -0.275      0.001      0.444
 C4   C5 #7      H3     4    2    5    0     120.895    121.000     -0.105      0.000      0.573
 C4   C5 #7      H4     4    2    5    0     120.478    121.000     -0.522      0.003      0.573
 H3   C5 #7      H4     5    2    5    0     118.613    119.523     -0.910      0.007      0.365
 C3   C6 #8      C7    20    1   37    0     110.752    107.428      3.324      0.249      1.052
 C3   C6 #8      H5    20    1    5    0     111.435    111.000      0.435      0.003      0.706
 C3   C6 #8      H6    20    1    5    0     109.987    111.000     -1.013      0.016      0.706
 C7   C6 #8      H5    37    1    5    0     109.740    109.491      0.249      0.001      0.627
 C7   C6 #8      H6    37    1    5    0     108.833    109.491     -0.658      0.006      0.627
 H5   C6 #8      H6     5    1    5    0     105.953    108.836     -2.883      0.096      0.516
 C6   C7 #9      C8     1   37   37    0     120.566    120.419      0.147      0.000      0.803
 C6   C7 #9      C12    1   37   37    0     120.427    120.419      0.008      0.000      0.803
 C8   C7 #9      C12   37   37   37    0     119.003    119.977     -0.974      0.014      0.669
 C7   C8 #10     C9    37   37   37    0     120.434    119.977      0.457      0.003      0.669
 C7   C8 #10     H7    37   37    5    0     120.521    120.571     -0.050      0.000      0.563
 C9   C8 #10     H7    37   37    5    0     119.045    120.571     -1.526      0.029      0.563
 C8   C9 #11     C10   37   37   37    0     120.087    119.977      0.110      0.000      0.669
 C8   C9 #11     H8    37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C10  C9 #11     H8    37   37    5    0     119.930    120.571     -0.641      0.005      0.563
 C9   C10 #12    C11   37   37   37    0     119.959    119.977     -0.018      0.000      0.669
 C9   C10 #12    H9    37   37    5    0     120.018    120.571     -0.553      0.004      0.563
 C11  C10 #12    H9    37   37    5    0     120.023    120.571     -0.548      0.004      0.563
 C10  C11 #13    C12   37   37   37    0     120.078    119.977      0.101      0.000      0.669
 C10  C11 #13    H10   37   37    5    0     119.924    120.571     -0.647      0.005      0.563
 C12  C11 #13    H10   37   37    5    0     119.997    120.571     -0.574      0.004      0.563
 C7   C12 #14    C11   37   37   37    0     120.438    119.977      0.461      0.003      0.669
 C7   C12 #14    H11   37   37    5    0     120.581    120.571      0.010      0.000      0.563
 C11  C12 #14    H11   37   37    5    0     118.980    120.571     -1.591      0.032      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.1567


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      C2     7    3   30    2     136.233      7.223     -0.011     -0.061      0.300
 C2   C1 #2      O1    30    3    7    2     136.233      7.223     -0.009     -0.051      0.300
 O1   C1 #2      N1     7    3   10    0     131.647      4.495     -0.011     -0.097      0.771
 N1   C1 #2      O1    10    3    7    0     131.647      4.495     -0.013     -0.053      0.353
 C2   C1 #2      N1    30    3   10   10      92.015      1.507     -0.009     -0.011      0.300
 N1   C1 #2      C2    10    3   30   10      92.015      1.507     -0.013     -0.015      0.300
 C1   C2 #3      C3     3   30   20    9      86.801     -3.156     -0.009      0.022      0.300
 C3   C2 #3      C1    20   30    3    9      86.801     -3.156      0.016     -0.039      0.300
 C1   C2 #3      C4     3   30    4    1     135.937      1.371     -0.009     -0.010      0.300
 C4   C2 #3      C1     4   30    3    1     135.937      1.371      0.003      0.003      0.300
 C3   C2 #3      C4    20   30    4    0     136.634      0.190      0.016      0.002      0.300
 C4   C2 #3      C3     4   30   20    0     136.634      0.190      0.003      0.000      0.300
 C2   C3 #4      N1    30   20   10    4      85.481     -1.176      0.016     -0.014      0.300
 N1   C3 #4      C2    10   20   30    4      85.481     -1.176      0.008     -0.008      0.300
 C2   C3 #4      C6    30   20    1    0     116.024      0.804      0.016      0.010      0.300
 C6   C3 #4      C2     1   20   30    0     116.024      0.804      0.027      0.016      0.300
 C2   C3 #4      H2    30   20    5    0     114.551     -1.487      0.016     -0.007      0.123
 H2   C3 #4      C2     5   20   30    0     114.551     -1.487      0.005     -0.002      0.108
 N1   C3 #4      C6    10   20    1    0     113.602      3.545      0.008      0.023      0.300
 C6   C3 #4      N1     1   20   10    0     113.602      3.545      0.027      0.072      0.300
 N1   C3 #4      H2    10   20    5    0     111.251     -0.759      0.008     -0.005      0.300
 H2   C3 #4      N1     5   20   10    0     111.251     -0.759      0.005     -0.001      0.100
 C6   C3 #4      H2     1   20    5    0     113.040     -1.017      0.027     -0.020      0.290
 H2   C3 #4      C6     5   20    1    0     113.040     -1.017      0.005     -0.001      0.098
 C1   N1 #5      C3     3   10   20    4      93.255     -0.094     -0.013      0.001      0.300
 C3   N1 #5      C1    20   10    3    4      93.255     -0.094      0.008     -0.001      0.300
 C1   N1 #5      H1     3   10   28    0     117.002     -3.275     -0.013      0.015      0.137
 H1   N1 #5      C1    28   10    3    0     117.002     -3.275     -0.006      0.003      0.066
 C3   N1 #5      H1    20   10   28    0     128.376      4.982      0.008      0.032      0.300
 H1   N1 #5      C3    28   10   20    0     128.376      4.982     -0.006     -0.007      0.100
 C4   C5 #7      H3     4    2    5    0     120.895     -0.105      0.001      0.000      0.300
 H3   C5 #7      C4     5    2    4    0     120.895     -0.105      0.001      0.000      0.100
 C4   C5 #7      H4     4    2    5    0     120.478     -0.522      0.001      0.000      0.300
 H4   C5 #7      C4     5    2    4    0     120.478     -0.522      0.001      0.000      0.100
 H3   C5 #7      H4     5    2    5    0     118.613     -0.910      0.001      0.000      0.140
 H4   C5 #7      H3     5    2    5    0     118.613     -0.910      0.001      0.000      0.140
 C3   C6 #8      C7    20    1   37    0     110.752      3.324      0.027      0.067      0.300
 C7   C6 #8      C3    37    1   20    0     110.752      3.324      0.025      0.062      0.300
 C3   C6 #8      H5    20    1    5    0     111.435      0.435      0.027      0.010      0.327
 H5   C6 #8      C3     5    1   20    0     111.435      0.435      0.005      0.000      0.069
 C3   C6 #8      H6    20    1    5    0     109.987     -1.013      0.027     -0.022      0.327
 H6   C6 #8      C3     5    1   20    0     109.987     -1.013      0.005     -0.001      0.069
 C7   C6 #8      H5    37    1    5    0     109.740      0.249      0.025      0.004      0.287
 H5   C6 #8      C7     5    1   37    0     109.740      0.249      0.005      0.000      0.074
 C7   C6 #8      H6    37    1    5    0     108.833     -0.658      0.025     -0.012      0.287
 H6   C6 #8      C7     5    1   37    0     108.833     -0.658      0.005     -0.001      0.074
 H5   C6 #8      H6     5    1    5    0     105.953     -2.883      0.005     -0.004      0.115
 H6   C6 #8      H5     5    1    5    0     105.953     -2.883      0.005     -0.004      0.115
 C6   C7 #9      C8     1   37   37    0     120.566      0.147      0.025      0.004      0.485
 C8   C7 #9      C6    37   37    1    0     120.566      0.147      0.028      0.003      0.311
 C6   C7 #9      C12    1   37   37    0     120.427      0.008      0.025      0.000      0.485
 C12  C7 #9      C6    37   37    1    0     120.427      0.008      0.028      0.000      0.311
 C8   C7 #9      C12   37   37   37    0     119.003     -0.974      0.028      0.028     -0.411
 C12  C7 #9      C8    37   37   37    0     119.003     -0.974      0.028      0.028     -0.411
 C7   C8 #10     C9    37   37   37    0     120.434      0.457      0.028     -0.013     -0.411
 C9   C8 #10     C7    37   37   37    0     120.434      0.457      0.022     -0.010     -0.411
 C7   C8 #10     H7    37   37    5    0     120.521     -0.050      0.028     -0.001      0.250
 H7   C8 #10     C7     5   37   37    0     120.521     -0.050      0.004      0.000      0.279
 C9   C8 #10     H7    37   37    5    0     119.045     -1.526      0.022     -0.021      0.250
 H7   C8 #10     C9     5   37   37    0     119.045     -1.526      0.004     -0.004      0.279
 C8   C9 #11     C10   37   37   37    0     120.087      0.110      0.022     -0.002     -0.411
 C10  C9 #11     C8    37   37   37    0     120.087      0.110      0.019     -0.002     -0.411
 C8   C9 #11     H8    37   37    5    0     119.983     -0.588      0.022     -0.008      0.250
 H8   C9 #11     C8     5   37   37    0     119.983     -0.588      0.003     -0.001      0.279
 C10  C9 #11     H8    37   37    5    0     119.930     -0.641      0.019     -0.008      0.250
 H8   C9 #11     C10    5   37   37    0     119.930     -0.641      0.003     -0.001      0.279
 C9   C10 #12    C11   37   37   37    0     119.959     -0.018      0.019      0.000     -0.411
 C11  C10 #12    C9    37   37   37    0     119.959     -0.018      0.019      0.000     -0.411
 C9   C10 #12    H9    37   37    5    0     120.018     -0.553      0.019     -0.007      0.250
 H9   C10 #12    C9     5   37   37    0     120.018     -0.553      0.003     -0.001      0.279
 C11  C10 #12    H9    37   37    5    0     120.023     -0.548      0.019     -0.007      0.250
 H9   C10 #12    C11    5   37   37    0     120.023     -0.548      0.003     -0.001      0.279
 C10  C11 #13    C12   37   37   37    0     120.078      0.101      0.019     -0.002     -0.411
 C12  C11 #13    C10   37   37   37    0     120.078      0.101      0.022     -0.002     -0.411
 C10  C11 #13    H10   37   37    5    0     119.924     -0.647      0.019     -0.008      0.250
 H10  C11 #13    C10    5   37   37    0     119.924     -0.647      0.003     -0.001      0.279
 C12  C11 #13    H10   37   37    5    0     119.997     -0.574      0.022     -0.008      0.250
 H10  C11 #13    C12    5   37   37    0     119.997     -0.574      0.003     -0.001      0.279
 C7   C12 #14    C11   37   37   37    0     120.438      0.461      0.028     -0.013     -0.411
 C11  C12 #14    C7    37   37   37    0     120.438      0.461      0.022     -0.010     -0.411
 C7   C12 #14    H11   37   37    5    0     120.581      0.010      0.028      0.000      0.250
 H11  C12 #14    C7     5   37   37    0     120.581      0.010      0.004      0.000      0.279
 C11  C12 #14    H11   37   37    5    0     118.980     -1.591      0.022     -0.022      0.250
 H11  C12 #14    C11    5   37   37    0     118.980     -1.591      0.004     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1980


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   N1 #5          7  3 30 10        -3.590       0.033      0.116
 O1   C1   N1   C2 #3          7  3 10 30         3.323       0.028      0.116
 C2   C1   N1   O1 #1         30  3 10  7        -2.484       0.016      0.116
 C1   C2   C3   C4 #6          3 30 20  4         5.844       0.007      0.010
 C1   C2   C4   C3 #4          3 30  4 20        -8.406       0.015      0.010
 C3   C2   C4   C1 #2         20 30  4  3         8.514       0.016      0.010
 C1   N1   C3   H1 #15         3 10 20 28       -37.727      -0.624     -0.020
 C1   N1   H1   C3 #4          3 10 28 20        43.287      -0.822     -0.020
 C3   N1   H1   C1 #2         20 10 28  3       -51.194      -1.149     -0.020
 C4   C5   H3   H4 #18         4  2  5  5        -1.211       0.001      0.020
 C4   C5   H4   H3 #17         4  2  5  5         1.206       0.001      0.020
 H3   C5   H4   C4 #6          5  2  5  4        -1.184       0.001      0.020
 C6   C7   C8   C12 #14        1 37 37 37         0.603       0.000      0.040
 C6   C7   C12  C8 #10         1 37 37 37        -0.602       0.000      0.040
 C8   C7   C12  C6 #8         37 37 37  1         0.594       0.000      0.040
 C7   C8   C9   H7 #21        37 37 37  5         0.082       0.000      0.015
 C7   C8   H7   C9 #11        37 37  5 37        -0.082       0.000      0.015
 C9   C8   H7   C7 #9         37 37  5 37         0.081       0.000      0.015
 C8   C9   C10  H8 #22        37 37 37  5         0.062       0.000      0.015
 C8   C9   H8   C10 #12       37 37  5 37        -0.062       0.000      0.015
 C10  C9   H8   C8 #10        37 37  5 37         0.062       0.000      0.015
 C9   C10  C11  H9 #23        37 37 37  5         0.166       0.000      0.015
 C9   C10  H9   C11 #13       37 37  5 37        -0.167       0.000      0.015
 C11  C10  H9   C9 #11        37 37  5 37         0.167       0.000      0.015
 C10  C11  C12  H10 #24       37 37 37  5         0.160       0.000      0.015
 C10  C11  H10  C12 #14       37 37  5 37        -0.160       0.000      0.015
 C12  C11  H10  C10 #12       37 37  5 37         0.160       0.000      0.015
 C7   C12  C11  H11 #25       37 37 37  5        -0.314       0.000      0.015
 C7   C12  H11  C11 #13       37 37  5 37         0.315       0.000      0.015
 C11  C12  H11  C7 #9         37 37  5 37        -0.310       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.4763


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      C3        7   3  30  20     1     164.503     0.128   0.000   1.800   0.000
 O1   C1 #2      C2 #3      C4        7   3  30   4     1      -7.078     0.027   0.000   1.800   0.000
 O1   C1 #2      N1 #5      C3        7   3  10  20     0    -164.285     0.440   0.000   6.000   0.000
 O1   C1 #2      N1 #5      H1        7   3  10  28     0     -27.660     2.170   1.435   4.975  -0.454
 C1   C2 #3      C3 #4      N1        3  30  20  10     4      11.036     0.000   0.000   0.000   0.000
 C1   C2 #3      C3 #4      C6        3  30  20   1     2    -103.065     0.000   0.000   0.000   0.000
 C1   C2 #3      C3 #4      H2        3  30  20   5     2     122.359     0.000   0.000   0.000   0.000
 C1   N1 #5      C3 #4      C2        3  10  20  30     4     -11.912     0.000   0.000   0.000   0.000
 C1   N1 #5      C3 #4      C6        3  10  20   1     0     104.560     0.000   0.000   0.000   0.000
 C1   N1 #5      C3 #4      H2        3  10  20   5     0    -126.524     0.000   0.000   0.000   0.000
 C2   C1 #2      N1 #5      C3       30   3  10  20     4      12.390     0.276   0.000   6.000   0.000
 C2   C1 #2      N1 #5      H1       30   3  10  28     2     149.016     1.590   0.000   6.000   0.000
 C2   C3 #4      N1 #5      H1       30  20  10  28     0    -140.602     0.000   0.000   0.000   0.000
 C2   C3 #4      C6 #8      C7       30  20   1  37     0     165.092     0.051   0.000   0.000   0.350
 C2   C3 #4      C6 #8      H5       30  20   1   5     0      42.627     0.068   0.000   0.000   0.350
 C2   C3 #4      C6 #8      H6       30  20   1   5     0     -74.567     0.048   0.000   0.000   0.350
 C3   C2 #3      C1 #2      N1       20  30   3  10     4     -11.905     0.077   0.000   1.800   0.000
 C3   C6 #8      C7 #9      C8       20   1  37  37     0      75.672     0.032   0.000   0.000   0.200
 C3   C6 #8      C7 #9      C12      20   1  37  37     0    -103.628     0.165   0.000   0.000   0.200
 N1   C1 #2      C2 #3      C4       10   3  30   4     1     176.514     0.007   0.000   1.800   0.000
 N1   C3 #4      C2 #3      C4       10  20  30   4     0    -177.491     0.000   0.000   0.000   0.000
 N1   C3 #4      C6 #8      C7       10  20   1  37     0      68.335     0.016   0.000   0.000   0.350
 N1   C3 #4      C6 #8      H5       10  20   1   5     0     -54.129     0.008   0.000   0.000   0.350
 N1   C3 #4      C6 #8      H6       10  20   1   5     0    -171.323     0.018   0.000   0.000   0.350
 C4   C2 #3      C3 #4      C6        4  30  20   1     0      68.407     0.000   0.000   0.000   0.000
 C4   C2 #3      C3 #4      H2        4  30  20   5     0     -66.169     0.000   0.000   0.000   0.000
 C6   C3 #4      N1 #5      H1        1  20  10  28     0     -24.130     0.000   0.000   0.000   0.000
 C6   C7 #9      C8 #10     C9        1  37  37  37     0    -179.126     0.002   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H7        1  37  37   5     0       0.969     0.002   0.000   7.000   0.000
 C6   C7 #9      C12 #14    C11       1  37  37  37     0     179.138     0.002   0.000   7.000   0.000
 C6   C7 #9      C12 #14    H11       1  37  37   5     0      -1.227     0.003   0.000   7.000   0.000
 C7   C6 #8      C3 #4      H2       37   1  20   5     0     -59.664     0.000   0.000   0.000   0.350
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.047     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H8       37  37  37   5     0    -179.975     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    C10      37  37  37  37     0       0.023     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    H10      37  37  37   5     0     179.838     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H5       37  37   1   5     0    -160.881     0.045   0.000  -0.420   0.391
 C8   C7 #9      C6 #8      H6       37  37   1   5     0     -45.355    -0.158   0.000  -0.420   0.391
 C8   C7 #9      C12 #14    C11      37  37  37  37     0      -0.173     0.000   0.000   7.000   0.000
 C8   C7 #9      C12 #14    H11      37  37  37   5     0     179.462     0.001   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0      -0.106     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H9       37  37  37   5     0    -179.914     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      C12      37  37  37  37     0       0.185     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    C12      37  37  37  37     0       0.118     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H10      37  37  37   5     0    -179.697     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H7       37  37  37   5     0     179.860     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H11      37  37  37   5     0    -179.618     0.000   0.000   7.000   0.000
 C11  C10 #12    C9 #11     H8       37  37  37   5     0     179.822     0.000   0.000   7.000   0.000
 C12  C7 #9      C6 #8      H5       37  37   1   5     0      19.819     0.247   0.000  -0.420   0.391
 C12  C7 #9      C6 #8      H6       37  37   1   5     0     135.345     0.124   0.000  -0.420   0.391
 C12  C7 #9      C8 #10     H7       37  37  37   5     0    -179.720     0.000   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H9       37  37  37   5     0     179.926     0.000   0.000   7.000   0.000
 H1   N1 #5      C3 #4      H2       28  10  20   5     0     104.786     0.000   0.000   0.000   0.000
 H2   C3 #4      C6 #8      H5        5  20   1   5     0     177.872     0.001   0.000   0.000   0.344
 H2   C3 #4      C6 #8      H6        5  20   1   5     0      60.678     0.000   0.000   0.000   0.344
 H7   C8 #10     C9 #11     H8        5  37  37   5     0      -0.069     0.000   0.000   7.000   0.000
 H8   C9 #11     C10 #12    H9        5  37  37   5     0       0.015     0.000   0.000   7.000   0.000
 H9   C10 #12    C11 #13    H10       5  37  37   5     0       0.110     0.000   0.000   7.000   0.000
 H10  C11 #13    C12 #14    H11       5  37  37   5     0       0.198     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.3912


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.624    17.463    38.579   -21.116   -21.752     0.665

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      O1 #1       3.246    0.051    0.390   -0.339  -15.635  3.747  0.067 
 C4 #6      O1 #1       3.262    0.139    0.527   -0.388    4.244  3.889  0.062 
 C4 #6      N1 #5       3.312    0.247    0.738   -0.491    4.804  4.032  0.068 
 C5 #7      O1 #1       4.300   -0.048    0.018   -0.066   10.227  3.916  0.061 
 C5 #7      C1 #2       3.771   -0.041    0.188   -0.229  -10.738  4.095  0.067 
 C5 #7      C3 #4       3.837   -0.055    0.142   -0.197   -5.466  4.075  0.067 
 C5 #7      N1 #5       4.609   -0.046    0.013   -0.059   10.971  4.055  0.068 
 C6 #8      O1 #1       4.088   -0.054    0.021   -0.075   -6.564  3.747  0.067 
 C6 #8      C1 #2       3.065    0.683    1.397   -0.714    8.042  3.961  0.068 
 C6 #8      C4 #6       3.401    0.148    0.566   -0.418   -1.025  4.053  0.067 
 C6 #8      C5 #7       4.455   -0.053    0.021   -0.074   -2.486  4.075  0.067 
 C7 #9      C1 #2       4.052   -0.067    0.077   -0.143   -8.143  4.095  0.067 
 C7 #9      C2 #3       3.884   -0.046    0.178   -0.224    1.590  4.193  0.068 
 C7 #9      N1 #5       3.071    0.927    1.749   -0.821    7.500  4.055  0.068 
 C8 #10     C2 #3       4.685   -0.049    0.016   -0.065    1.841  4.193  0.068 
 C8 #10     C3 #4       3.210    0.512    1.137   -0.626   -4.160  4.075  0.067 
 C8 #10     N1 #5       3.949   -0.066    0.095   -0.162    8.160  4.055  0.068 
 C9 #11     C3 #4       4.462   -0.053    0.020   -0.073   -4.007  4.075  0.067 
 C9 #11     C6 #8       3.814   -0.052    0.153   -0.205   -1.387  4.075  0.067 
 C10 #12    C6 #8       4.315   -0.060    0.032   -0.091   -1.638  4.075  0.067 
 C10 #12    C7 #9       2.804    3.832    5.644   -1.813    1.878  4.193  0.068 
 C11 #13    C3 #4       4.645   -0.044    0.012   -0.056   -3.851  4.075  0.067 
 C11 #13    N1 #5       4.595   -0.046    0.013   -0.060    7.025  4.055  0.068 
 C11 #13    C6 #8       3.813   -0.052    0.154   -0.205   -1.388  4.075  0.067 
 C11 #13    C8 #10      2.789    4.042    5.919   -1.877    1.974  4.193  0.068 
 C12 #14    C1 #2       4.472   -0.054    0.021   -0.075   -7.722  4.095  0.067 
 C12 #14    C2 #3       4.705   -0.049    0.015   -0.064    1.833  4.193  0.068 
 C12 #14    C3 #4       3.459    0.108    0.495   -0.387   -3.865  4.075  0.067 
 C12 #14    N1 #5       3.500    0.062    0.416   -0.354    9.191  4.055  0.068 
 C12 #14    C9 #11      2.789    4.045    5.923   -1.878    1.974  4.193  0.068 
 H1 #15     C2 #3       2.945    0.025    0.186   -0.160   -5.384  3.403  0.031 
 H1 #15     C6 #8       2.807    0.040    0.220   -0.181    4.628  3.276  0.033 
 H1 #15     C7 #9       2.973    0.015    0.166   -0.151   -5.832  3.403  0.031 
 H1 #15     C12 #14     2.988    0.011    0.157   -0.146   -6.067  3.403  0.031 
 H2 #16     C1 #2       2.879    0.192    0.440   -0.248    0.000  3.633  0.027 
 H2 #16     C4 #6       3.091    0.091    0.271   -0.180    0.000  3.763  0.025 
 H2 #16     C7 #9       2.793    0.483    0.838   -0.356    0.000  3.793  0.025 
 H2 #16     C8 #10      2.998    0.178    0.404   -0.226    0.000  3.793  0.025 
 H2 #16     C12 #14     3.927   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H2 #16     H1 #15      2.878   -0.020    0.014   -0.035    0.000  2.792  0.021 
 H3 #17     C2 #3       3.276    0.022    0.149   -0.128   -1.966  3.793  0.025 
 H4 #18     C2 #3       3.267    0.024    0.154   -0.130   -1.971  3.793  0.025 
 H5 #19     C1 #2       2.979    0.103    0.302   -0.199    0.000  3.633  0.027 
 H5 #19     C2 #3       2.761    0.557    0.940   -0.383    0.000  3.793  0.025 
 H5 #19     N1 #5       2.753    0.306    0.622   -0.316    0.000  3.563  0.030 
 H5 #19     C4 #6       3.498   -0.018    0.063   -0.081    0.000  3.763  0.025 
 H5 #19     C8 #10      3.408   -0.005    0.093   -0.099    0.000  3.793  0.025 
 H5 #19     C11 #13     4.011   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H5 #19     C12 #14     2.626    0.978    1.505   -0.527    0.000  3.793  0.025 
 H5 #19     H1 #15      2.890   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H5 #19     H2 #16      3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H6 #20     C1 #2       3.826   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H6 #20     C2 #3       2.969    0.209    0.449   -0.241    0.000  3.793  0.025 
 H6 #20     N1 #5       3.437   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H6 #20     C4 #6       3.404   -0.009    0.088   -0.096    0.000  3.763  0.025 
 H6 #20     C8 #10      2.724    0.653    1.071   -0.418    0.000  3.793  0.025 
 H6 #20     C12 #14     3.310    0.013    0.132   -0.119    0.000  3.793  0.025 
 H6 #20     H2 #16      2.553    0.023    0.138   -0.115    0.000  2.970  0.022 
 H7 #21     C3 #4       3.201    0.000    0.120   -0.121    5.562  3.599  0.028 
 H7 #21     C6 #8       2.747    0.345    0.668   -0.323    1.917  3.599  0.028 
 H7 #21     C10 #12     3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H7 #21     C11 #13     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #21     C12 #14     3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H7 #21     H2 #16      2.721   -0.012    0.065   -0.076    0.000  2.970  0.022 
 H7 #21     H6 #20      2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H8 #22     C7 #9       3.412   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H8 #22     C11 #13     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H8 #22     C12 #14     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H8 #22     H7 #21      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H9 #23     C7 #9       3.891   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H9 #23     C8 #10      3.401   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H9 #23     C12 #14     3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H9 #23     H8 #22      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #24    C7 #9       3.412   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H10 #24    C8 #10      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H10 #24    C9 #11      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H10 #24    H9 #23      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H11 #25    C3 #4       3.637   -0.028    0.024   -0.052    4.903  3.599  0.028 
 H11 #25    N1 #5       3.442   -0.028    0.046   -0.075   -9.344  3.563  0.030 
 H11 #25    C6 #8       2.745    0.348    0.672   -0.324    1.918  3.599  0.028 
 H11 #25    C8 #10      3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H11 #25    C9 #11      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #25    C10 #12     3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H11 #25    H1 #15      2.820   -0.021    0.019   -0.040    6.422  2.792  0.021 
 H11 #25    H5 #19      2.405    0.103    0.273   -0.170    0.000  2.970  0.022 
 H11 #25    H10 #24     2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEJKIO

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        34    C1 #2         1    C2 #3         1    C3 #4         1
 C4 #5        22    C5 #6        22    C6 #7        22    H1 #8        36
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 H6 #13        5    H7 #14        5    H8 #15        5    H9 #16        5
 H10 #17       5    H11 #18       5    H12 #19       5    C2B #20       1
 C1B #21       1    N1B #22      34    H4B #23       5    H5B #24       5
 H2B #25       5    H3B #26       5    C3B #27       1    H1B #28      36
 C4B #29      22    H6B #30       5    H7B #31       5    C5B #32      22
 C6B #33      22    H8B #34       5    H9B #35       5    H10B #36      5
 H11B #37      5    H12B #38      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR+    C1 #2       CR     C2 #3       CR     C3 #4       CR  
 C4 #5       CR3R   C5 #6       CR3R   C6 #7       CR3R   H1 #8       HNR+
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 H6 #13      HC     H7 #14      HC     H8 #15      HC     H9 #16      HC  
 H10 #17     HC     H11 #18     HC     H12 #19     HC     C2B #20     CR  
 C1B #21     CR     N1B #22     NR+    H4B #23     HC     H5B #24     HC  
 H2B #25     HC     H3B #26     HC     C3B #27     CR     H1B #28     HNR+
 C4B #29     CR3R   H6B #30     HC     H7B #31     HC     C5B #32     CR3R
 C6B #33     CR3R   H8B #34     HC     H9B #35     HC     H10B #36    HC  
 H11B #37    HC     H12B #38    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.959    C1 #2      0.503    C2 #3      0.503    C3 #4      0.598
 C4 #5     -0.195    C5 #6     -0.200    C6 #7     -0.200    H1 #8      0.450
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.100    H9 #16     0.100
 H10 #17    0.100    H11 #18    0.100    H12 #19    0.100    C2B #20    0.503
 C1B #21    0.503    N1B #22   -0.959    H4B #23    0.000    H5B #24    0.000
 H2B #25    0.000    H3B #26    0.000    C3B #27    0.598    H1B #28    0.450
 C4B #29   -0.195    H6B #30    0.000    H7B #31    0.000    C5B #32   -0.200
 C6B #33   -0.200    H8B #34    0.100    H9B #35    0.100    H10B #36   0.100
 H11B #37   0.100    H12B #38   0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    C2B #20    0.000
 C1B #21    0.000    N1B #22    1.000    H4B #23    0.000    H5B #24    0.000
 H2B #25    0.000    H3B #26    0.000    C3B #27    0.000    H1B #28    0.000
 C4B #29    0.000    H6B #30    0.000    H7B #31    0.000    C5B #32    0.000
 C6B #33    0.000    H8B #34    0.000    H9B #35    0.000    H10B #36   0.000
 H11B #37   0.000    H12B #38   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    198.60780
 
 Bond Stretching          4.45589
 Angle Bending            5.99115
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.40256
 Bond Torsion
     Rotatable Bonds      1.19530
     Ring Bonds           5.62126
     Total Torsion        6.81656
 Nonbonded
     vdW Repulsion       44.34309
     vdW Attraction     -30.16088
     Net vdW             14.18221
 Electrostatic          165.75943
 
     RMS gradient =  5.37E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         34    1     0      1.526    1.480    0.046     0.526     3.844
 N1 #1      C2 #3         34    1     0      1.526    1.480    0.046     0.539     3.844
 N1 #1      C3 #4         34    1     0      1.527    1.480    0.047     0.552     3.844
 N1 #1      H1 #8         34   36     0      1.031    1.028    0.003     0.005     6.163
 C1 #2      H2 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #2      H3 #10         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #2      C2B #20        1    1     0      1.549    1.508    0.041     0.465     4.258
 C2 #3      H4 #11         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #3      H5 #12         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #3      C1B #21        1    1     0      1.549    1.508    0.041     0.465     4.258
 C3 #4      C4 #5          1   22     0      1.494    1.482    0.012     0.041     4.286
 C3 #4      H6 #13         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #4      H7 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #5      C5 #6         22   22     0      1.510    1.499    0.011     0.033     3.969
 C4 #5      C6 #7         22   22     0      1.508    1.499    0.009     0.022     3.969
 C4 #5      H8 #15        22    5     0      1.086    1.082    0.004     0.005     5.191
 C5 #6      C6 #7         22   22     0      1.503    1.499    0.004     0.004     3.969
 C5 #6      H9 #16        22    5     0      1.087    1.082    0.005     0.008     5.191
 C5 #6      H10 #17       22    5     0      1.085    1.082    0.003     0.003     5.191
 C6 #7      H11 #18       22    5     0      1.087    1.082    0.005     0.009     5.191
 C6 #7      H12 #19       22    5     0      1.086    1.082    0.004     0.005     5.191
 C2B #20    N1B #22        1   34     0      1.526    1.480    0.046     0.538     3.844
 C2B #20    H4B #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2B #20    H5B #24        1    5     0      1.096    1.093    0.003     0.002     4.766
 C1B #21    N1B #22        1   34     0      1.526    1.480    0.046     0.525     3.844
 C1B #21    H2B #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1B #21    H3B #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 N1B #22    C3B #27       34    1     0      1.527    1.480    0.047     0.552     3.844
 N1B #22    H1B #28       34   36     0      1.031    1.028    0.003     0.005     6.163
 C3B #27    C4B #29        1   22     0      1.494    1.482    0.012     0.041     4.286
 C3B #27    H6B #30        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3B #27    H7B #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4B #29    C5B #32       22   22     0      1.510    1.499    0.011     0.033     3.969
 C4B #29    C6B #33       22   22     0      1.508    1.499    0.009     0.022     3.969
 C4B #29    H8B #34       22    5     0      1.086    1.082    0.004     0.005     5.191
 C5B #32    C6B #33       22   22     0      1.503    1.499    0.004     0.004     3.969
 C5B #32    H9B #35       22    5     0      1.087    1.082    0.005     0.008     5.191
 C5B #32    H10B #36      22    5     0      1.085    1.082    0.003     0.003     5.191
 C6B #33    H11B #37      22    5     0      1.087    1.082    0.005     0.009     5.191
 C6B #33    H12B #38      22    5     0      1.086    1.082    0.004     0.005     5.191

      TOTAL BOND STRAIN ENERGY =     4.4559


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   34    1    0     112.257    112.251      0.006      0.000      0.862
 C1   N1 #1      C3     1   34    1    0     112.175    112.251     -0.076      0.000      0.862
 C1   N1 #1      H1     1   34   36    0     108.609    111.206     -2.597      0.087      0.576
 C2   N1 #1      C3     1   34    1    0     110.595    112.251     -1.656      0.052      0.862
 C2   N1 #1      H1     1   34   36    0     108.518    111.206     -2.688      0.093      0.576
 C3   N1 #1      H1     1   34   36    0     104.300    111.206     -6.906      0.631      0.576
 N1   C1 #2      H2    34    1    5    0     107.762    106.224      1.538      0.045      0.872
 N1   C1 #2      H3    34    1    5    0     107.124    106.224      0.900      0.015      0.872
 N1   C1 #2      C2B   34    1    1    0     111.502    106.493      5.009      0.626      1.179
 H2   C1 #2      H3     5    1    5    0     110.082    108.836      1.246      0.017      0.516
 H2   C1 #2      C2B    5    1    1    0     109.502    110.549     -1.047      0.015      0.636
 H3   C1 #2      C2B    5    1    1    0     110.798    110.549      0.249      0.001      0.636
 N1   C2 #3      H4    34    1    5    0     107.330    106.224      1.106      0.023      0.872
 N1   C2 #3      H5    34    1    5    0     106.976    106.224      0.752      0.011      0.872
 N1   C2 #3      C1B   34    1    1    0     111.729    106.493      5.236      0.683      1.179
 H4   C2 #3      H5     5    1    5    0     109.766    108.836      0.930      0.010      0.516
 H4   C2 #3      C1B    5    1    1    0     110.313    110.549     -0.236      0.001      0.636
 H5   C2 #3      C1B    5    1    1    0     110.614    110.549      0.065      0.000      0.636
 N1   C3 #4      C4    34    1   22    0     113.862    112.940      0.922      0.019      1.045
 N1   C3 #4      H6    34    1    5    0     106.887    106.224      0.663      0.008      0.872
 N1   C3 #4      H7    34    1    5    0     106.218    106.224     -0.006      0.000      0.872
 C4   C3 #4      H6    22    1    5    0     112.301    110.380      1.921      0.049      0.618
 C4   C3 #4      H7    22    1    5    0     108.786    110.380     -1.594      0.035      0.618
 H6   C3 #4      H7     5    1    5    0     108.499    108.836     -0.337      0.001      0.516
 C3   C4 #5      C5     1   22   22    0     121.663    118.246      3.417      0.218      0.871
 C3   C4 #5      C6     1   22   22    0     119.471    118.246      1.225      0.028      0.871
 C3   C4 #5      H8     1   22    5    0     112.526    111.788      0.738      0.007      0.604
 C5   C4 #5      C6    22   22   22    3      59.740     60.000     -0.260      0.000      0.171
 C5   C4 #5      H8    22   22    5    0     118.341    117.875      0.466      0.003      0.583
 C6   C4 #5      H8    22   22    5    0     115.365    117.875     -2.510      0.082      0.583
 C4   C5 #6      C6    22   22   22    3      60.069     60.000      0.069      0.000      0.171
 C4   C5 #6      H9    22   22    5    0     118.703    117.875      0.828      0.009      0.583
 C4   C5 #6      H10   22   22    5    0     120.703    117.875      2.828      0.100      0.583
 C6   C5 #6      H9    22   22    5    0     116.818    117.875     -1.057      0.014      0.583
 C6   C5 #6      H10   22   22    5    0     116.585    117.875     -1.290      0.021      0.583
 H9   C5 #6      H10    5   22    5    0     113.591    114.938     -1.347      0.010      0.242
 C4   C6 #7      C5    22   22   22    3      60.191     60.000      0.191      0.000      0.171
 C4   C6 #7      H11   22   22    5    0     118.431    117.875      0.556      0.004      0.583
 C4   C6 #7      H12   22   22    5    0     119.984    117.875      2.109      0.056      0.583
 C5   C6 #7      H11   22   22    5    0     117.608    117.875     -0.267      0.001      0.583
 C5   C6 #7      H12   22   22    5    0     117.807    117.875     -0.068      0.000      0.583
 H11  C6 #7      H12    5   22    5    0     113.104    114.938     -1.834      0.018      0.242
 C1   C2B #20    N1B    1    1   34    0     111.731    106.493      5.238      0.683      1.179
 C1   C2B #20    H4B    1    1    5    0     110.312    110.549     -0.237      0.001      0.636
 C1   C2B #20    H5B    1    1    5    0     110.615    110.549      0.066      0.000      0.636
 N1B  C2B #20    H4B   34    1    5    0     107.329    106.224      1.105      0.023      0.872
 N1B  C2B #20    H5B   34    1    5    0     106.978    106.224      0.754      0.011      0.872
 H4B  C2B #20    H5B    5    1    5    0     109.762    108.836      0.926      0.010      0.516
 C2   C1B #21    N1B    1    1   34    0     111.503    106.493      5.010      0.626      1.179
 C2   C1B #21    H2B    1    1    5    0     109.502    110.549     -1.047      0.015      0.636
 C2   C1B #21    H3B    1    1    5    0     110.798    110.549      0.249      0.001      0.636
 N1B  C1B #21    H2B   34    1    5    0     107.760    106.224      1.536      0.045      0.872
 N1B  C1B #21    H3B   34    1    5    0     107.125    106.224      0.901      0.015      0.872
 H2B  C1B #21    H3B    5    1    5    0     110.083    108.836      1.247      0.017      0.516
 C2B  N1B #22    C1B    1   34    1    0     112.256    112.251      0.005      0.000      0.862
 C2B  N1B #22    C3B    1   34    1    0     110.596    112.251     -1.655      0.052      0.862
 C2B  N1B #22    H1B    1   34   36    0     108.518    111.206     -2.688      0.093      0.576
 C1B  N1B #22    C3B    1   34    1    0     112.174    112.251     -0.077      0.000      0.862
 C1B  N1B #22    H1B    1   34   36    0     108.609    111.206     -2.597      0.087      0.576
 C3B  N1B #22    H1B    1   34   36    0     104.300    111.206     -6.906      0.631      0.576
 N1B  C3B #27    C4B   34    1   22    0     113.862    112.940      0.922      0.019      1.045
 N1B  C3B #27    H6B   34    1    5    0     106.888    106.224      0.664      0.008      0.872
 N1B  C3B #27    H7B   34    1    5    0     106.218    106.224     -0.006      0.000      0.872
 C4B  C3B #27    H6B   22    1    5    0     112.301    110.380      1.921      0.049      0.618
 C4B  C3B #27    H7B   22    1    5    0     108.785    110.380     -1.595      0.035      0.618
 H6B  C3B #27    H7B    5    1    5    0     108.500    108.836     -0.336      0.001      0.516
 C3B  C4B #29    C5B    1   22   22    0     121.663    118.246      3.417      0.218      0.871
 C3B  C4B #29    C6B    1   22   22    0     119.471    118.246      1.225      0.028      0.871
 C3B  C4B #29    H8B    1   22    5    0     112.526    111.788      0.738      0.007      0.604
 C5B  C4B #29    C6B   22   22   22    3      59.740     60.000     -0.260      0.000      0.171
 C5B  C4B #29    H8B   22   22    5    0     118.342    117.875      0.467      0.003      0.583
 C6B  C4B #29    H8B   22   22    5    0     115.365    117.875     -2.510      0.082      0.583
 C4B  C5B #32    C6B   22   22   22    3      60.070     60.000      0.070      0.000      0.171
 C4B  C5B #32    H9B   22   22    5    0     118.703    117.875      0.828      0.009      0.583
 C4B  C5B #32    H10B  22   22    5    0     120.704    117.875      2.829      0.100      0.583
 C6B  C5B #32    H9B   22   22    5    0     116.818    117.875     -1.057      0.014      0.583
 C6B  C5B #32    H10B  22   22    5    0     116.585    117.875     -1.290      0.021      0.583
 H9B  C5B #32    H10B   5   22    5    0     113.590    114.938     -1.348      0.010      0.242
 C4B  C6B #33    C5B   22   22   22    3      60.191     60.000      0.191      0.000      0.171
 C4B  C6B #33    H11B  22   22    5    0     118.431    117.875      0.556      0.004      0.583
 C4B  C6B #33    H12B  22   22    5    0     119.984    117.875      2.109      0.056      0.583
 C5B  C6B #33    H11B  22   22    5    0     117.608    117.875     -0.267      0.001      0.583
 C5B  C6B #33    H12B  22   22    5    0     117.807    117.875     -0.068      0.000      0.583
 H11B C6B #33    H12B   5   22    5    0     113.104    114.938     -1.834      0.018      0.242

     TOTAL ANGLE STRAIN ENERGY =     5.9912


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   34    1    0     112.257      0.006      0.046      0.000      0.202
 C2   N1 #1      C1     1   34    1    0     112.257      0.006      0.046      0.000      0.202
 C1   N1 #1      C3     1   34    1    0     112.175     -0.076      0.046     -0.002      0.202
 C3   N1 #1      C1     1   34    1    0     112.175     -0.076      0.047     -0.002      0.202
 C1   N1 #1      H1     1   34   36    0     108.609     -2.597      0.046     -0.048      0.160
 H1   N1 #1      C1    36   34    1    0     108.609     -2.597      0.003      0.000     -0.009
 C2   N1 #1      C3     1   34    1    0     110.595     -1.656      0.046     -0.039      0.202
 C3   N1 #1      C2     1   34    1    0     110.595     -1.656      0.047     -0.039      0.202
 C2   N1 #1      H1     1   34   36    0     108.518     -2.688      0.046     -0.050      0.160
 H1   N1 #1      C2    36   34    1    0     108.518     -2.688      0.003      0.000     -0.009
 C3   N1 #1      H1     1   34   36    0     104.300     -6.906      0.047     -0.130      0.160
 H1   N1 #1      C3    36   34    1    0     104.300     -6.906      0.003      0.001     -0.009
 N1   C1 #2      H2    34    1    5    0     107.762      1.538      0.046      0.060      0.342
 H2   C1 #2      N1     5    1   34    0     107.762      1.538      0.000      0.000     -0.003
 N1   C1 #2      H3    34    1    5    0     107.124      0.900      0.046      0.035      0.342
 H3   C1 #2      N1     5    1   34    0     107.124      0.900      0.002      0.000     -0.003
 N1   C1 #2      C2B   34    1    1    0     111.502      5.009      0.046      0.250      0.436
 C2B  C1 #2      N1     1    1   34    0     111.502      5.009      0.041      0.120      0.236
 H2   C1 #2      H3     5    1    5    0     110.082      1.246      0.000      0.000      0.115
 H3   C1 #2      H2     5    1    5    0     110.082      1.246      0.002      0.001      0.115
 H2   C1 #2      C2B    5    1    1    0     109.502     -1.047      0.000      0.000      0.070
 C2B  C1 #2      H2     1    1    5    0     109.502     -1.047      0.041     -0.024      0.227
 H3   C1 #2      C2B    5    1    1    0     110.798      0.249      0.002      0.000      0.070
 C2B  C1 #2      H3     1    1    5    0     110.798      0.249      0.041      0.006      0.227
 N1   C2 #3      H4    34    1    5    0     107.330      1.106      0.046      0.044      0.342
 H4   C2 #3      N1     5    1   34    0     107.330      1.106      0.002      0.000     -0.003
 N1   C2 #3      H5    34    1    5    0     106.976      0.752      0.046      0.030      0.342
 H5   C2 #3      N1     5    1   34    0     106.976      0.752      0.003      0.000     -0.003
 N1   C2 #3      C1B   34    1    1    0     111.729      5.236      0.046      0.265      0.436
 C1B  C2 #3      N1     1    1   34    0     111.729      5.236      0.041      0.126      0.236
 H4   C2 #3      H5     5    1    5    0     109.766      0.930      0.002      0.000      0.115
 H5   C2 #3      H4     5    1    5    0     109.766      0.930      0.003      0.001      0.115
 H4   C2 #3      C1B    5    1    1    0     110.313     -0.236      0.002      0.000      0.070
 C1B  C2 #3      H4     1    1    5    0     110.313     -0.236      0.041     -0.005      0.227
 H5   C2 #3      C1B    5    1    1    0     110.614      0.065      0.003      0.000      0.070
 C1B  C2 #3      H5     1    1    5    0     110.614      0.065      0.041      0.002      0.227
 N1   C3 #4      C4    34    1   22    0     113.862      0.922      0.047      0.033      0.300
 C4   C3 #4      N1    22    1   34    0     113.862      0.922      0.012      0.008      0.300
 N1   C3 #4      H6    34    1    5    0     106.887      0.663      0.047      0.027      0.342
 H6   C3 #4      N1     5    1   34    0     106.887      0.663      0.003      0.000     -0.003
 N1   C3 #4      H7    34    1    5    0     106.218     -0.006      0.047      0.000      0.342
 H7   C3 #4      N1     5    1   34    0     106.218     -0.006      0.003      0.000     -0.003
 C4   C3 #4      H6    22    1    5    0     112.301      1.921      0.012      0.015      0.267
 H6   C3 #4      C4     5    1   22    0     112.301      1.921      0.003      0.001      0.055
 C4   C3 #4      H7    22    1    5    0     108.786     -1.594      0.012     -0.012      0.267
 H7   C3 #4      C4     5    1   22    0     108.786     -1.594      0.003     -0.001      0.055
 H6   C3 #4      H7     5    1    5    0     108.499     -0.337      0.003      0.000      0.115
 H7   C3 #4      H6     5    1    5    0     108.499     -0.337      0.003      0.000      0.115
 C3   C4 #5      C5     1   22   22    0     121.663      3.417      0.012      0.020      0.199
 C5   C4 #5      C3    22   22    1    0     121.663      3.417      0.011      0.004      0.039
 C3   C4 #5      C6     1   22   22    0     119.471      1.225      0.012      0.007      0.199
 C6   C4 #5      C3    22   22    1    0     119.471      1.225      0.009      0.001      0.039
 C3   C4 #5      H8     1   22    5    0     112.526      0.738      0.012      0.001      0.067
 H8   C4 #5      C3     5   22    1    0     112.526      0.738      0.004      0.001      0.174
 C5   C4 #5      H8    22   22    5    0     118.341      0.466      0.011      0.001      0.108
 H8   C4 #5      C5     5   22   22    0     118.341      0.466      0.004      0.001      0.181
 C6   C4 #5      H8    22   22    5    0     115.365     -2.510      0.009     -0.006      0.108
 H8   C4 #5      C6     5   22   22    0     115.365     -2.510      0.004     -0.004      0.181
 C4   C5 #6      H9    22   22    5    0     118.703      0.828      0.011      0.002      0.108
 H9   C5 #6      C4     5   22   22    0     118.703      0.828      0.005      0.002      0.181
 C4   C5 #6      H10   22   22    5    0     120.703      2.828      0.011      0.008      0.108
 H10  C5 #6      C4     5   22   22    0     120.703      2.828      0.003      0.003      0.181
 C6   C5 #6      H9    22   22    5    0     116.818     -1.057      0.004     -0.001      0.108
 H9   C5 #6      C6     5   22   22    0     116.818     -1.057      0.005     -0.002      0.181
 C6   C5 #6      H10   22   22    5    0     116.585     -1.290      0.004     -0.001      0.108
 H10  C5 #6      C6     5   22   22    0     116.585     -1.290      0.003     -0.002      0.181
 H9   C5 #6      H10    5   22    5    0     113.591     -1.347      0.005     -0.004      0.254
 H10  C5 #6      H9     5   22    5    0     113.591     -1.347      0.003     -0.002      0.254
 C4   C6 #7      H11   22   22    5    0     118.431      0.556      0.009      0.001      0.108
 H11  C6 #7      C4     5   22   22    0     118.431      0.556      0.005      0.001      0.181
 C4   C6 #7      H12   22   22    5    0     119.984      2.109      0.009      0.005      0.108
 H12  C6 #7      C4     5   22   22    0     119.984      2.109      0.004      0.003      0.181
 C5   C6 #7      H11   22   22    5    0     117.608     -0.267      0.004      0.000      0.108
 H11  C6 #7      C5     5   22   22    0     117.608     -0.267      0.005     -0.001      0.181
 C5   C6 #7      H12   22   22    5    0     117.807     -0.068      0.004      0.000      0.108
 H12  C6 #7      C5     5   22   22    0     117.807     -0.068      0.004      0.000      0.181
 H11  C6 #7      H12    5   22    5    0     113.104     -1.834      0.005     -0.006      0.254
 H12  C6 #7      H11    5   22    5    0     113.104     -1.834      0.004     -0.004      0.254
 C1   C2B #20    N1B    1    1   34    0     111.731      5.238      0.041      0.126      0.236
 N1B  C2B #20    C1    34    1    1    0     111.731      5.238      0.046      0.265      0.436
 C1   C2B #20    H4B    1    1    5    0     110.312     -0.237      0.041     -0.005      0.227
 H4B  C2B #20    C1     5    1    1    0     110.312     -0.237      0.002      0.000      0.070
 C1   C2B #20    H5B    1    1    5    0     110.615      0.066      0.041      0.002      0.227
 H5B  C2B #20    C1     5    1    1    0     110.615      0.066      0.003      0.000      0.070
 N1B  C2B #20    H4B   34    1    5    0     107.329      1.105      0.046      0.044      0.342
 H4B  C2B #20    N1B    5    1   34    0     107.329      1.105      0.002      0.000     -0.003
 N1B  C2B #20    H5B   34    1    5    0     106.978      0.754      0.046      0.030      0.342
 H5B  C2B #20    N1B    5    1   34    0     106.978      0.754      0.003      0.000     -0.003
 H4B  C2B #20    H5B    5    1    5    0     109.762      0.926      0.002      0.000      0.115
 H5B  C2B #20    H4B    5    1    5    0     109.762      0.926      0.003      0.001      0.115
 C2   C1B #21    N1B    1    1   34    0     111.503      5.010      0.041      0.120      0.236
 N1B  C1B #21    C2    34    1    1    0     111.503      5.010      0.046      0.250      0.436
 C2   C1B #21    H2B    1    1    5    0     109.502     -1.047      0.041     -0.024      0.227
 H2B  C1B #21    C2     5    1    1    0     109.502     -1.047      0.000      0.000      0.070
 C2   C1B #21    H3B    1    1    5    0     110.798      0.249      0.041      0.006      0.227
 H3B  C1B #21    C2     5    1    1    0     110.798      0.249      0.002      0.000      0.070
 N1B  C1B #21    H2B   34    1    5    0     107.760      1.536      0.046      0.060      0.342
 H2B  C1B #21    N1B    5    1   34    0     107.760      1.536      0.000      0.000     -0.003
 N1B  C1B #21    H3B   34    1    5    0     107.125      0.901      0.046      0.035      0.342
 H3B  C1B #21    N1B    5    1   34    0     107.125      0.901      0.002      0.000     -0.003
 H2B  C1B #21    H3B    5    1    5    0     110.083      1.247      0.000      0.000      0.115
 H3B  C1B #21    H2B    5    1    5    0     110.083      1.247      0.002      0.001      0.115
 C2B  N1B #22    C1B    1   34    1    0     112.256      0.005      0.046      0.000      0.202
 C1B  N1B #22    C2B    1   34    1    0     112.256      0.005      0.046      0.000      0.202
 C2B  N1B #22    C3B    1   34    1    0     110.596     -1.655      0.046     -0.039      0.202
 C3B  N1B #22    C2B    1   34    1    0     110.596     -1.655      0.047     -0.039      0.202
 C2B  N1B #22    H1B    1   34   36    0     108.518     -2.688      0.046     -0.050      0.160
 H1B  N1B #22    C2B   36   34    1    0     108.518     -2.688      0.003      0.000     -0.009
 C1B  N1B #22    C3B    1   34    1    0     112.174     -0.077      0.046     -0.002      0.202
 C3B  N1B #22    C1B    1   34    1    0     112.174     -0.077      0.047     -0.002      0.202
 C1B  N1B #22    H1B    1   34   36    0     108.609     -2.597      0.046     -0.048      0.160
 H1B  N1B #22    C1B   36   34    1    0     108.609     -2.597      0.003      0.000     -0.009
 C3B  N1B #22    H1B    1   34   36    0     104.300     -6.906      0.047     -0.130      0.160
 H1B  N1B #22    C3B   36   34    1    0     104.300     -6.906      0.003      0.001     -0.009
 N1B  C3B #27    C4B   34    1   22    0     113.862      0.922      0.047      0.033      0.300
 C4B  C3B #27    N1B   22    1   34    0     113.862      0.922      0.012      0.008      0.300
 N1B  C3B #27    H6B   34    1    5    0     106.888      0.664      0.047      0.027      0.342
 H6B  C3B #27    N1B    5    1   34    0     106.888      0.664      0.003      0.000     -0.003
 N1B  C3B #27    H7B   34    1    5    0     106.218     -0.006      0.047      0.000      0.342
 H7B  C3B #27    N1B    5    1   34    0     106.218     -0.006      0.003      0.000     -0.003
 C4B  C3B #27    H6B   22    1    5    0     112.301      1.921      0.012      0.015      0.267
 H6B  C3B #27    C4B    5    1   22    0     112.301      1.921      0.003      0.001      0.055
 C4B  C3B #27    H7B   22    1    5    0     108.785     -1.595      0.012     -0.012      0.267
 H7B  C3B #27    C4B    5    1   22    0     108.785     -1.595      0.003     -0.001      0.055
 H6B  C3B #27    H7B    5    1    5    0     108.500     -0.336      0.003      0.000      0.115
 H7B  C3B #27    H6B    5    1    5    0     108.500     -0.336      0.003      0.000      0.115
 C3B  C4B #29    C5B    1   22   22    0     121.663      3.417      0.012      0.020      0.199
 C5B  C4B #29    C3B   22   22    1    0     121.663      3.417      0.011      0.004      0.039
 C3B  C4B #29    C6B    1   22   22    0     119.471      1.225      0.012      0.007      0.199
 C6B  C4B #29    C3B   22   22    1    0     119.471      1.225      0.009      0.001      0.039
 C3B  C4B #29    H8B    1   22    5    0     112.526      0.738      0.012      0.001      0.067
 H8B  C4B #29    C3B    5   22    1    0     112.526      0.738      0.004      0.001      0.174
 C5B  C4B #29    H8B   22   22    5    0     118.342      0.467      0.011      0.001      0.108
 H8B  C4B #29    C5B    5   22   22    0     118.342      0.467      0.004      0.001      0.181
 C6B  C4B #29    H8B   22   22    5    0     115.365     -2.510      0.009     -0.006      0.108
 H8B  C4B #29    C6B    5   22   22    0     115.365     -2.510      0.004     -0.004      0.181
 C4B  C5B #32    H9B   22   22    5    0     118.703      0.828      0.011      0.002      0.108
 H9B  C5B #32    C4B    5   22   22    0     118.703      0.828      0.005      0.002      0.181
 C4B  C5B #32    H10B  22   22    5    0     120.704      2.829      0.011      0.008      0.108
 H10B C5B #32    C4B    5   22   22    0     120.704      2.829      0.003      0.003      0.181
 C6B  C5B #32    H9B   22   22    5    0     116.818     -1.057      0.004     -0.001      0.108
 H9B  C5B #32    C6B    5   22   22    0     116.818     -1.057      0.005     -0.002      0.181
 C6B  C5B #32    H10B  22   22    5    0     116.585     -1.290      0.004     -0.001      0.108
 H10B C5B #32    C6B    5   22   22    0     116.585     -1.290      0.003     -0.002      0.181
 H9B  C5B #32    H10B   5   22    5    0     113.590     -1.348      0.005     -0.004      0.254
 H10B C5B #32    H9B    5   22    5    0     113.590     -1.348      0.003     -0.002      0.254
 C4B  C6B #33    H11B  22   22    5    0     118.431      0.556      0.009      0.001      0.108
 H11B C6B #33    C4B    5   22   22    0     118.431      0.556      0.005      0.001      0.181
 C4B  C6B #33    H12B  22   22    5    0     119.984      2.109      0.009      0.005      0.108
 H12B C6B #33    C4B    5   22   22    0     119.984      2.109      0.004      0.003      0.181
 C5B  C6B #33    H11B  22   22    5    0     117.608     -0.267      0.004      0.000      0.108
 H11B C6B #33    C5B    5   22   22    0     117.608     -0.267      0.005     -0.001      0.181
 C5B  C6B #33    H12B  22   22    5    0     117.807     -0.068      0.004      0.000      0.108
 H12B C6B #33    C5B    5   22   22    0     117.807     -0.068      0.004      0.000      0.181
 H11B C6B #33    H12B   5   22    5    0     113.104     -1.834      0.005     -0.006      0.254
 H12B C6B #33    H11B   5   22    5    0     113.104     -1.834      0.004     -0.004      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.4026


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2B #20    N1B      34   1   1  34     0     -53.471     0.009   0.000   0.000   0.300
 N1   C1 #2      C2B #20    H4B      34   1   1   5     0    -172.775     0.004   0.692  -0.530   0.278
 N1   C1 #2      C2B #20    H5B      34   1   1   5     0      65.594     0.055   0.692  -0.530   0.278
 N1   C2 #3      C1B #21    N1B      34   1   1  34     0      53.470     0.009   0.000   0.000   0.300
 N1   C2 #3      C1B #21    H2B      34   1   1   5     0     172.636     0.004   0.692  -0.530   0.278
 N1   C2 #3      C1B #21    H3B      34   1   1   5     0     -65.751     0.054   0.692  -0.530   0.278
 N1   C3 #4      C4 #5      C5       34   1  22  22     0     -93.480     0.139   0.000   0.000   0.236
 N1   C3 #4      C4 #5      C6       34   1  22  22     0    -164.119     0.038   0.000   0.000   0.236
 N1   C3 #4      C4 #5      H8       34   1  22   5     0      55.790     0.003   0.000   0.000   0.236
 C1   N1 #1      C2 #3      H4        1  34   1   5     0    -174.935     0.004   0.000   0.000   0.247
 C1   N1 #1      C2 #3      H5        1  34   1   5     0      67.312     0.009   0.000   0.000   0.247
 C1   N1 #1      C2 #3      C1B       1  34   1   1     0     -53.882     0.006   0.000   0.000   0.250
 C1   N1 #1      C3 #4      C4        1  34   1  22     0      64.296     0.003   0.000   0.000   0.250
 C1   N1 #1      C3 #4      H6        1  34   1   5     0     -60.310     0.000   0.000   0.000   0.247
 C1   N1 #1      C3 #4      H7        1  34   1   5     0    -176.008     0.003   0.000   0.000   0.247
 C1   C2B #20    N1B #22    C1B       1   1  34   1     0      53.883     0.006   0.000   0.000   0.250
 C1   C2B #20    N1B #22    C3B       1   1  34   1     0     180.000     0.000   0.000   0.000   0.250
 C1   C2B #20    N1B #22    H1B       1   1  34  36     0     -66.163     0.005   0.000   0.000   0.187
 C2   N1 #1      C1 #2      H2        1  34   1   5     0     173.955     0.006   0.000   0.000   0.247
 C2   N1 #1      C1 #2      H3        1  34   1   5     0     -67.622     0.010   0.000   0.000   0.247
 C2   N1 #1      C1 #2      C2B       1  34   1   1     0      53.759     0.007   0.000   0.000   0.250
 C2   N1 #1      C3 #4      C4        1  34   1  22     0    -169.541     0.018   0.000   0.000   0.250
 C2   N1 #1      C3 #4      H6        1  34   1   5     0      65.854     0.006   0.000   0.000   0.247
 C2   N1 #1      C3 #4      H7        1  34   1   5     0     -49.845     0.017   0.000   0.000   0.247
 C2   C1B #21    N1B #22    C2B       1   1  34   1     0     -53.759     0.007   0.000   0.000   0.250
 C2   C1B #21    N1B #22    C3B       1   1  34   1     0    -179.015     0.000   0.000   0.000   0.250
 C2   C1B #21    N1B #22    H1B       1   1  34  36     0      66.234     0.005   0.000   0.000   0.187
 C3   N1 #1      C1 #2      H2        1  34   1   5     0     -60.789     0.000   0.000   0.000   0.247
 C3   N1 #1      C1 #2      H3        1  34   1   5     0      57.634     0.001   0.000   0.000   0.247
 C3   N1 #1      C1 #2      C2B       1  34   1   1     0     179.015     0.000   0.000   0.000   0.250
 C3   N1 #1      C2 #3      H4        1  34   1   5     0      58.948     0.000   0.000   0.000   0.247
 C3   N1 #1      C2 #3      H5        1  34   1   5     0     -58.805     0.000   0.000   0.000   0.247
 C3   N1 #1      C2 #3      C1B       1  34   1   1     0    -179.999     0.000   0.000   0.000   0.250
 C3   C4 #5      C5 #6      C6        1  22  22  22     0    -108.023     0.214   0.000   0.000   0.236
 C3   C4 #5      C5 #6      H9        1  22  22   5     0     145.820     0.144   0.000   0.000   0.236
 C3   C4 #5      C5 #6      H10       1  22  22   5     0      -3.031     0.235   0.000   0.000   0.236
 C3   C4 #5      C6 #7      C5        1  22  22  22     0     111.614     0.225   0.000   0.000   0.236
 C3   C4 #5      C6 #7      H11       1  22  22   5     0    -141.099     0.171   0.000   0.000   0.236
 C3   C4 #5      C6 #7      H12       1  22  22   5     0       4.748     0.232   0.000   0.000   0.236
 C4   C3 #4      N1 #1      H1       22   1  34  36     0     -53.059     0.008   0.000   0.000   0.250
 C4   C5 #6      C6 #7      H11      22  22  22   5     0    -108.638     0.216   0.000   0.000   0.236
 C4   C5 #6      C6 #7      H12      22  22  22   5     0     110.426     0.221   0.000   0.000   0.236
 C4   C6 #7      C5 #6      H9       22  22  22   5     0     109.264     0.218   0.000   0.000   0.236
 C4   C6 #7      C5 #6      H10      22  22  22   5     0    -111.759     0.225   0.000   0.000   0.236
 C5   C4 #5      C3 #4      H6       22  22   1   5     0      28.171     0.129   0.000   0.000   0.236
 C5   C4 #5      C3 #4      H7       22  22   1   5     0     148.287     0.129   0.000   0.000   0.236
 C5   C4 #5      C6 #7      H11      22  22  22   5     0     107.287     0.211   0.000   0.000   0.236
 C5   C4 #5      C6 #7      H12      22  22  22   5     0    -106.866     0.209   0.000   0.000   0.236
 C5   C6 #7      C4 #5      H8       22  22  22   5     0    -109.369     0.218   0.000   0.000   0.236
 C6   C4 #5      C3 #4      H6       22  22   1   5     0     -42.467     0.046   0.000   0.000   0.236
 C6   C4 #5      C3 #4      H7       22  22   1   5     0      77.649     0.047   0.000   0.000   0.236
 C6   C4 #5      C5 #6      H9       22  22  22   5     0    -106.157     0.206   0.000   0.000   0.236
 C6   C4 #5      C5 #6      H10      22  22  22   5     0     104.992     0.201   0.000   0.000   0.236
 C6   C5 #6      C4 #5      H8       22  22  22   5     0     104.408     0.199   0.000   0.000   0.236
 H1   N1 #1      C1 #2      H2       36  34   1   5     0      53.962     0.006   0.000   0.000   0.259
 H1   N1 #1      C1 #2      H3       36  34   1   5     0     172.385     0.010   0.000   0.000   0.259
 H1   N1 #1      C1 #2      C2B      36  34   1   1     0     -66.235     0.005   0.000   0.000   0.187
 H1   N1 #1      C2 #3      H4       36  34   1   5     0     -54.889     0.005   0.000   0.000   0.259
 H1   N1 #1      C2 #3      H5       36  34   1   5     0    -172.641     0.009   0.000   0.000   0.259
 H1   N1 #1      C2 #3      C1B      36  34   1   1     0      66.165     0.005   0.000   0.000   0.187
 H1   N1 #1      C3 #4      H6       36  34   1   5     0    -177.664     0.001   0.000   0.000   0.259
 H1   N1 #1      C3 #4      H7       36  34   1   5     0      66.637     0.008   0.000   0.000   0.259
 H2   C1 #2      C2B #20    N1B       5   1   1  34     0    -172.638     0.004   0.692  -0.530   0.278
 H2   C1 #2      C2B #20    H4B       5   1   1   5     0      68.058    -0.984   0.284  -1.386   0.314
 H2   C1 #2      C2B #20    H5B       5   1   1   5     0     -53.573    -0.662   0.284  -1.386   0.314
 H3   C1 #2      C2B #20    N1B       5   1   1  34     0      65.749     0.054   0.692  -0.530   0.278
 H3   C1 #2      C2B #20    H4B       5   1   1   5     0     -53.555    -0.662   0.284  -1.386   0.314
 H3   C1 #2      C2B #20    H5B       5   1   1   5     0    -175.186    -0.004   0.284  -1.386   0.314
 H4   C2 #3      C1B #21    N1B       5   1   1  34     0     172.775     0.004   0.692  -0.530   0.278
 H4   C2 #3      C1B #21    H2B       5   1   1   5     0     -68.059    -0.984   0.284  -1.386   0.314
 H4   C2 #3      C1B #21    H3B       5   1   1   5     0      53.554    -0.662   0.284  -1.386   0.314
 H5   C2 #3      C1B #21    N1B       5   1   1  34     0     -65.589     0.055   0.692  -0.530   0.278
 H5   C2 #3      C1B #21    H2B       5   1   1   5     0      53.576    -0.662   0.284  -1.386   0.314
 H5   C2 #3      C1B #21    H3B       5   1   1   5     0     175.190    -0.004   0.284  -1.386   0.314
 H6   C3 #4      C4 #5      H8        5   1  22   5     0     177.442     0.001   0.000   0.000   0.236
 H7   C3 #4      C4 #5      H8        5   1  22   5     0     -62.443     0.001   0.000   0.000   0.236
 H8   C4 #5      C5 #6      H9        5  22  22   5     0      -1.749     0.236   0.000   0.000   0.236
 H8   C4 #5      C5 #6      H10       5  22  22   5     0    -150.600     0.114   0.000   0.000   0.236
 H8   C4 #5      C6 #7      H11       5  22  22   5     0      -2.083     0.235   0.000   0.000   0.236
 H8   C4 #5      C6 #7      H12       5  22  22   5     0     143.765     0.156   0.000   0.000   0.236
 H9   C5 #6      C6 #7      H11       5  22  22   5     0       0.626     0.236   0.000   0.000   0.236
 H9   C5 #6      C6 #7      H12       5  22  22   5     0    -140.310     0.175   0.000   0.000   0.236
 H10  C5 #6      C6 #7      H11       5  22  22   5     0     139.602     0.179   0.000   0.000   0.236
 H10  C5 #6      C6 #7      H12       5  22  22   5     0      -1.333     0.236   0.000   0.000   0.236
 C2B  N1B #22    C1B #21    H2B       1  34   1   5     0    -173.955     0.006   0.000   0.000   0.247
 C2B  N1B #22    C1B #21    H3B       1  34   1   5     0      67.622     0.010   0.000   0.000   0.247
 C2B  N1B #22    C3B #27    C4B       1  34   1  22     0     169.541     0.018   0.000   0.000   0.250
 C2B  N1B #22    C3B #27    H6B       1  34   1   5     0     -65.853     0.006   0.000   0.000   0.247
 C2B  N1B #22    C3B #27    H7B       1  34   1   5     0      49.847     0.017   0.000   0.000   0.247
 C1B  N1B #22    C2B #20    H4B       1  34   1   5     0     174.936     0.004   0.000   0.000   0.247
 C1B  N1B #22    C2B #20    H5B       1  34   1   5     0     -67.315     0.009   0.000   0.000   0.247
 C1B  N1B #22    C3B #27    C4B       1  34   1  22     0     -64.297     0.003   0.000   0.000   0.250
 C1B  N1B #22    C3B #27    H6B       1  34   1   5     0      60.309     0.000   0.000   0.000   0.247
 C1B  N1B #22    C3B #27    H7B       1  34   1   5     0     176.009     0.003   0.000   0.000   0.247
 N1B  C3B #27    C4B #29    C5B      34   1  22  22     0      93.481     0.139   0.000   0.000   0.236
 N1B  C3B #27    C4B #29    C6B      34   1  22  22     0     164.119     0.038   0.000   0.000   0.236
 N1B  C3B #27    C4B #29    H8B      34   1  22   5     0     -55.790     0.003   0.000   0.000   0.236
 H4B  C2B #20    N1B #22    C3B       5   1  34   1     0     -58.948     0.000   0.000   0.000   0.247
 H4B  C2B #20    N1B #22    H1B       5   1  34  36     0      54.889     0.005   0.000   0.000   0.259
 H5B  C2B #20    N1B #22    C3B       5   1  34   1     0      58.802     0.000   0.000   0.000   0.247
 H5B  C2B #20    N1B #22    H1B       5   1  34  36     0     172.639     0.010   0.000   0.000   0.259
 H2B  C1B #21    N1B #22    C3B       5   1  34   1     0      60.789     0.000   0.000   0.000   0.247
 H2B  C1B #21    N1B #22    H1B       5   1  34  36     0     -53.962     0.006   0.000   0.000   0.259
 H3B  C1B #21    N1B #22    C3B       5   1  34   1     0     -57.634     0.001   0.000   0.000   0.247
 H3B  C1B #21    N1B #22    H1B       5   1  34  36     0    -172.385     0.010   0.000   0.000   0.259
 C3B  C4B #29    C5B #32    C6B       1  22  22  22     0     108.023     0.214   0.000   0.000   0.236
 C3B  C4B #29    C5B #32    H9B       1  22  22   5     0    -145.820     0.144   0.000   0.000   0.236
 C3B  C4B #29    C5B #32    H10B      1  22  22   5     0       3.030     0.235   0.000   0.000   0.236
 C3B  C4B #29    C6B #33    C5B       1  22  22  22     0    -111.614     0.225   0.000   0.000   0.236
 C3B  C4B #29    C6B #33    H11B      1  22  22   5     0     141.099     0.171   0.000   0.000   0.236
 C3B  C4B #29    C6B #33    H12B      1  22  22   5     0      -4.748     0.232   0.000   0.000   0.236
 H1B  N1B #22    C3B #27    C4B      36  34   1  22     0      53.059     0.008   0.000   0.000   0.250
 H1B  N1B #22    C3B #27    H6B      36  34   1   5     0     177.664     0.001   0.000   0.000   0.259
 H1B  N1B #22    C3B #27    H7B      36  34   1   5     0     -66.636     0.008   0.000   0.000   0.259
 C4B  C5B #32    C6B #33    H11B     22  22  22   5     0     108.638     0.216   0.000   0.000   0.236
 C4B  C5B #32    C6B #33    H12B     22  22  22   5     0    -110.427     0.221   0.000   0.000   0.236
 C4B  C6B #33    C5B #32    H9B      22  22  22   5     0    -109.264     0.218   0.000   0.000   0.236
 C4B  C6B #33    C5B #32    H10B     22  22  22   5     0     111.760     0.225   0.000   0.000   0.236
 H6B  C3B #27    C4B #29    C5B       5   1  22  22     0     -28.171     0.129   0.000   0.000   0.236
 H6B  C3B #27    C4B #29    C6B       5   1  22  22     0      42.467     0.046   0.000   0.000   0.236
 H6B  C3B #27    C4B #29    H8B       5   1  22   5     0    -177.442     0.001   0.000   0.000   0.236
 H7B  C3B #27    C4B #29    C5B       5   1  22  22     0    -148.287     0.129   0.000   0.000   0.236
 H7B  C3B #27    C4B #29    C6B       5   1  22  22     0     -77.650     0.047   0.000   0.000   0.236
 H7B  C3B #27    C4B #29    H8B       5   1  22   5     0      62.442     0.001   0.000   0.000   0.236
 C5B  C4B #29    C6B #33    H11B     22  22  22   5     0    -107.287     0.211   0.000   0.000   0.236
 C5B  C4B #29    C6B #33    H12B     22  22  22   5     0     106.866     0.209   0.000   0.000   0.236
 C5B  C6B #33    C4B #29    H8B      22  22  22   5     0     109.369     0.218   0.000   0.000   0.236
 C6B  C4B #29    C5B #32    H9B      22  22  22   5     0     106.158     0.206   0.000   0.000   0.236
 C6B  C4B #29    C5B #32    H10B     22  22  22   5     0    -104.993     0.201   0.000   0.000   0.236
 C6B  C5B #32    C4B #29    H8B      22  22  22   5     0    -104.408     0.199   0.000   0.000   0.236
 H8B  C4B #29    C5B #32    H9B       5  22  22   5     0       1.749     0.236   0.000   0.000   0.236
 H8B  C4B #29    C5B #32    H10B      5  22  22   5     0     150.599     0.114   0.000   0.000   0.236
 H8B  C4B #29    C6B #33    H11B      5  22  22   5     0       2.083     0.235   0.000   0.000   0.236
 H8B  C4B #29    C6B #33    H12B      5  22  22   5     0    -143.764     0.156   0.000   0.000   0.236
 H9B  C5B #32    C6B #33    H11B      5  22  22   5     0      -0.626     0.236   0.000   0.000   0.236
 H9B  C5B #32    C6B #33    H12B      5  22  22   5     0     140.309     0.175   0.000   0.000   0.236
 H10B C5B #32    C6B #33    H11B      5  22  22   5     0    -139.602     0.179   0.000   0.000   0.236
 H10B C5B #32    C6B #33    H12B      5  22  22   5     0       1.333     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     6.8166


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   181.137    14.182    44.343   -30.161   165.759     1.195

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      C1 #2       3.085    0.622    1.308   -0.686   -7.793  3.961  0.068 
 C4 #5      C2 #3       3.855   -0.066    0.096   -0.162   -6.255  3.961  0.068 
 C5 #6      N1 #1       3.500    0.001    0.301   -0.300   13.455  3.938  0.070 
 C5 #6      C1 #2       3.420    0.061    0.414   -0.353   -9.628  3.961  0.068 
 C6 #7      N1 #1       3.917   -0.070    0.075   -0.144   12.043  3.938  0.070 
 C6 #7      C1 #2       4.359   -0.053    0.020   -0.072   -7.576  3.961  0.068 
 H1 #8      C4 #5       2.630    0.207    0.492   -0.285   -8.155  3.299  0.033 
 H2 #9      C2 #3       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H2 #9      C3 #4       2.753    0.335    0.654   -0.319    0.000  3.599  0.028 
 H2 #9      C4 #5       2.726    0.426    0.779   -0.353    0.000  3.633  0.027 
 H2 #9      C5 #6       2.785    0.317    0.625   -0.307    0.000  3.633  0.027 
 H2 #9      H1 #8       2.373    0.033    0.155   -0.122    0.000  2.792  0.021 
 H3 #10     C2 #3       2.802    0.258    0.543   -0.285    0.000  3.599  0.028 
 H3 #10     C3 #4       2.718    0.399    0.744   -0.346    0.000  3.599  0.028 
 H3 #10     C4 #5       3.403   -0.021    0.063   -0.084    0.000  3.633  0.027 
 H3 #10     C5 #6       3.476   -0.025    0.048   -0.073    0.000  3.633  0.027 
 H4 #11     C1 #2       3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H4 #11     C3 #4       2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 H4 #11     H1 #8       2.372    0.034    0.156   -0.122    0.000  2.792  0.021 
 H5 #12     C1 #2       2.797    0.265    0.552   -0.288    0.000  3.599  0.028 
 H5 #12     C3 #4       2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 H5 #12     H3 #10      2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H6 #13     C1 #2       2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H6 #13     C2 #3       2.755    0.331    0.648   -0.317    0.000  3.599  0.028 
 H6 #13     C5 #6       2.772    0.339    0.656   -0.317    0.000  3.633  0.027 
 H6 #13     C6 #7       2.796    0.300    0.599   -0.300    0.000  3.633  0.027 
 H6 #13     H1 #8       2.933   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H6 #13     H2 #9       3.093   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H6 #13     H3 #10      2.463    0.064    0.209   -0.146    0.000  2.970  0.022 
 H6 #13     H4 #11      3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H6 #13     H5 #12      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H7 #14     C1 #2       3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H7 #14     C2 #3       2.612    0.658    1.103   -0.446    0.000  3.599  0.028 
 H7 #14     C5 #6       3.458   -0.024    0.051   -0.076    0.000  3.633  0.027 
 H7 #14     C6 #7       2.986    0.098    0.294   -0.196    0.000  3.633  0.027 
 H7 #14     H1 #8       2.373    0.033    0.155   -0.122    0.000  2.792  0.021 
 H7 #14     H4 #11      2.340    0.165    0.367   -0.202    0.000  2.970  0.022 
 H7 #14     H5 #12      2.886   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H8 #15     N1 #1       2.787    0.255    0.547   -0.292   -8.419  3.563  0.030 
 H8 #15     C1 #2       3.441   -0.026    0.050   -0.075    4.785  3.599  0.028 
 H8 #15     H1 #8       2.458    0.005    0.102   -0.097    5.957  2.792  0.021 
 H8 #15     H2 #9       2.971   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H8 #15     H6 #13      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #15     H7 #14      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H9 #16     C3 #4       3.530   -0.028    0.036   -0.064    4.161  3.599  0.028 
 H9 #16     H2 #9       3.040   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H9 #16     H8 #15      2.547    0.025    0.142   -0.117    0.959  2.970  0.022 
 H10 #17    N1 #1       3.644   -0.029    0.022   -0.051   -8.620  3.563  0.030 
 H10 #17    C1 #2       3.284   -0.014    0.088   -0.102    5.009  3.599  0.028 
 H10 #17    C3 #4       2.868    0.178    0.423   -0.245    5.103  3.599  0.028 
 H10 #17    H2 #9       2.802   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H10 #17    H3 #10      3.011   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H10 #17    H6 #13      2.617    0.005    0.103   -0.098    0.000  2.970  0.022 
 H11 #18    C3 #4       3.487   -0.027    0.042   -0.069    4.211  3.599  0.028 
 H11 #18    H8 #15      2.491    0.049    0.184   -0.135    0.980  2.970  0.022 
 H11 #18    H9 #16      2.497    0.046    0.179   -0.133    0.978  2.970  0.022 
 H11 #18    H10 #17     3.083   -0.020    0.013   -0.034    0.795  2.970  0.022 
 H12 #19    C3 #4       2.810    0.247    0.527   -0.279    5.207  3.599  0.028 
 H12 #19    H6 #13      2.652   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H12 #19    H7 #14      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12 #19    H8 #15      3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H12 #19    H9 #16      3.089   -0.020    0.013   -0.033    0.793  2.970  0.022 
 H12 #19    H10 #17     2.495    0.047    0.181   -0.134    0.979  2.970  0.022 
 C2B #20    C2 #3       2.967    0.996    1.844   -0.849   20.889  3.938  0.068 
 C2B #20    C3 #4       3.908   -0.068    0.075   -0.142   18.926  3.938  0.068 
 C2B #20    C4 #5       4.508   -0.045    0.012   -0.058   -7.145  3.961  0.068 
 C2B #20    H1 #8       2.786    0.051    0.240   -0.190   19.875  3.276  0.033 
 C2B #20    H5 #12      3.376   -0.022    0.063   -0.085    0.000  3.599  0.028 
 C1B #21    C1 #2       2.973    0.969    1.806   -0.838   20.847  3.938  0.068 
 C1B #21    C3 #4       3.896   -0.068    0.078   -0.145   18.987  3.938  0.068 
 C1B #21    H1 #8       2.789    0.049    0.237   -0.188   19.856  3.276  0.033 
 C1B #21    H3 #10      3.387   -0.023    0.060   -0.083    0.000  3.599  0.028 
 N1B #22    N1 #1       2.962    0.917    1.761   -0.844   76.048  3.890  0.072 
 N1B #22    C3 #4       4.385   -0.050    0.016   -0.066  -42.939  3.914  0.070 
 N1B #22    H1 #8       3.329   -0.034    0.026   -0.059  -42.416  3.252  0.035 
 N1B #22    H2 #9       3.480   -0.029    0.040   -0.069    0.000  3.563  0.030 
 N1B #22    H3 #10      2.851    0.176    0.429   -0.253    0.000  3.563  0.030 
 N1B #22    H4 #11      3.485   -0.029    0.039   -0.069    0.000  3.563  0.030 
 N1B #22    H5 #12      2.843    0.185    0.443   -0.257    0.000  3.563  0.030 
 H4B #23    N1 #1       3.485   -0.029    0.039   -0.069    0.000  3.563  0.030 
 H4B #23    H2 #9       2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H4B #23    H3 #10      2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H4B #23    C1B #21     3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H5B #24    N1 #1       2.843    0.185    0.443   -0.257    0.000  3.563  0.030 
 H5B #24    C2 #3       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H5B #24    H1 #8       2.673   -0.019    0.037   -0.056    0.000  2.792  0.021 
 H5B #24    H2 #9       2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H5B #24    H3 #10      3.097   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H5B #24    C1B #21     2.797    0.265    0.552   -0.288    0.000  3.599  0.028 
 H2B #25    N1 #1       3.480   -0.029    0.040   -0.069    0.000  3.563  0.030 
 H2B #25    H4 #11      2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H2B #25    H5 #12      2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H2B #25    C2B #20     3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H3B #26    N1 #1       2.851    0.176    0.429   -0.253    0.000  3.563  0.030 
 H3B #26    C1 #2       3.387   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H3B #26    H1 #8       2.681   -0.020    0.035   -0.055    0.000  2.792  0.021 
 H3B #26    H4 #11      2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H3B #26    H5 #12      3.097   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H3B #26    C2B #20     2.802    0.258    0.543   -0.285    0.000  3.599  0.028 
 H3B #26    H5B #24     2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 C3B #27    N1 #1       4.385   -0.050    0.016   -0.066  -42.939  3.914  0.070 
 C3B #27    C1 #2       3.896   -0.068    0.078   -0.145   18.987  3.938  0.068 
 C3B #27    C2 #3       3.908   -0.068    0.075   -0.142   18.926  3.938  0.068 
 C3B #27    H4B #23     2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 C3B #27    H5B #24     2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 C3B #27    H2B #25     2.753    0.335    0.654   -0.319    0.000  3.599  0.028 
 C3B #27    H3B #26     2.718    0.399    0.744   -0.346    0.000  3.599  0.028 
 H1B #28    N1 #1       3.329   -0.034    0.026   -0.059  -42.416  3.252  0.035 
 H1B #28    C1 #2       2.789    0.049    0.237   -0.188   19.856  3.276  0.033 
 H1B #28    C2 #3       2.786    0.050    0.240   -0.189   19.875  3.276  0.033 
 H1B #28    H3 #10      2.681   -0.020    0.035   -0.055    0.000  2.792  0.021 
 H1B #28    H5 #12      2.673   -0.019    0.037   -0.056    0.000  2.792  0.021 
 H1B #28    H4B #23     2.372    0.034    0.156   -0.122    0.000  2.792  0.021 
 H1B #28    H2B #25     2.373    0.033    0.155   -0.122    0.000  2.792  0.021 
 C4B #29    C2 #3       4.508   -0.045    0.012   -0.058   -7.145  3.961  0.068 
 C4B #29    C2B #20     3.855   -0.066    0.096   -0.162   -6.255  3.961  0.068 
 C4B #29    C1B #21     3.085    0.622    1.308   -0.686   -7.793  3.961  0.068 
 C4B #29    H2B #25     2.726    0.426    0.779   -0.353    0.000  3.633  0.027 
 C4B #29    H3B #26     3.403   -0.021    0.063   -0.084    0.000  3.633  0.027 
 C4B #29    H1B #28     2.630    0.207    0.492   -0.285   -8.155  3.299  0.033 
 H6B #30    C2B #20     2.755    0.331    0.648   -0.317    0.000  3.599  0.028 
 H6B #30    C1B #21     2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H6B #30    H4B #23     3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H6B #30    H5B #24     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H6B #30    H2B #25     3.093   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H6B #30    H3B #26     2.463    0.064    0.209   -0.146    0.000  2.970  0.022 
 H6B #30    H1B #28     2.933   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H7B #31    C2B #20     2.612    0.658    1.103   -0.446    0.000  3.599  0.028 
 H7B #31    C1B #21     3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H7B #31    H4B #23     2.341    0.165    0.367   -0.202    0.000  2.970  0.022 
 H7B #31    H5B #24     2.886   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H7B #31    H1B #28     2.373    0.033    0.155   -0.122    0.000  2.792  0.021 
 C5B #32    C1B #21     3.420    0.061    0.414   -0.353   -9.628  3.961  0.068 
 C5B #32    N1B #22     3.500    0.001    0.302   -0.300   13.455  3.938  0.070 
 C5B #32    H2B #25     2.785    0.317    0.625   -0.307    0.000  3.633  0.027 
 C5B #32    H3B #26     3.476   -0.025    0.048   -0.073    0.000  3.633  0.027 
 C5B #32    H6B #30     2.772    0.339    0.656   -0.317    0.000  3.633  0.027 
 C5B #32    H7B #31     3.458   -0.024    0.051   -0.076    0.000  3.633  0.027 
 C6B #33    C1B #21     4.359   -0.053    0.020   -0.072   -7.576  3.961  0.068 
 C6B #33    N1B #22     3.917   -0.070    0.075   -0.144   12.043  3.938  0.070 
 C6B #33    H6B #30     2.796    0.300    0.599   -0.300    0.000  3.633  0.027 
 C6B #33    H7B #31     2.986    0.098    0.294   -0.196    0.000  3.633  0.027 
 H8B #34    C1B #21     3.441   -0.026    0.050   -0.075    4.785  3.599  0.028 
 H8B #34    N1B #22     2.787    0.255    0.547   -0.292   -8.419  3.563  0.030 
 H8B #34    H2B #25     2.971   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H8B #34    H1B #28     2.458    0.005    0.102   -0.097    5.957  2.792  0.021 
 H8B #34    H6B #30     3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8B #34    H7B #31     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H9B #35    H2B #25     3.040   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H9B #35    C3B #27     3.530   -0.028    0.036   -0.064    4.161  3.599  0.028 
 H9B #35    H8B #34     2.547    0.025    0.142   -0.117    0.959  2.970  0.022 
 H10B #36   C1B #21     3.284   -0.014    0.088   -0.102    5.009  3.599  0.028 
 H10B #36   N1B #22     3.644   -0.029    0.022   -0.051   -8.620  3.563  0.030 
 H10B #36   H2B #25     2.802   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H10B #36   H3B #26     3.011   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H10B #36   C3B #27     2.868    0.178    0.423   -0.245    5.103  3.599  0.028 
 H10B #36   H6B #30     2.617    0.005    0.103   -0.098    0.000  2.970  0.022 
 H11B #37   C3B #27     3.487   -0.027    0.042   -0.069    4.211  3.599  0.028 
 H11B #37   H8B #34     2.491    0.049    0.184   -0.135    0.980  2.970  0.022 
 H11B #37   H9B #35     2.497    0.046    0.179   -0.133    0.978  2.970  0.022 
 H11B #37   H10B #36    3.083   -0.020    0.013   -0.034    0.795  2.970  0.022 
 H12B #38   C3B #27     2.810    0.247    0.527   -0.279    5.207  3.599  0.028 
 H12B #38   H6B #30     2.652   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H12B #38   H7B #31     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12B #38   H8B #34     3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H12B #38   H9B #35     3.089   -0.020    0.013   -0.033    0.793  2.970  0.022 
 H12B #38   H10B #36    2.495    0.047    0.181   -0.134    0.979  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FELYIE

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    O1 #2        59    O2 #3         6    N1 #4        10
 C1 #5         3    C2 #6        63    C3 #7        64    C4 #8        64
 C5 #9        63    C6 #10        1    C7 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15       28    H5 #16       21
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    O1 #2       OFUR   O2 #3       OR     N1 #4       NC=S
 C1 #5       C=SN   C2 #6       C5A    C3 #7       C5B    C4 #8       C5B 
 C5 #9       C5A    C6 #10      CR     C7 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HNCS   H5 #16      HOR 
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    O1 #2     -0.280    O2 #3     -0.680    N1 #4     -0.730
 C1 #5      0.525    C2 #6      0.055    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.010    C6 #10     0.300    C7 #11     0.280    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.370    H5 #16     0.400
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     17.32218
 
 Bond Stretching          0.91637
 Angle Bending            2.81664
 Out-of-Plane Bending     0.00059
 Stretch-Bend             0.28227
 Bond Torsion
     Rotatable Bonds     -2.65646
     Ring Bonds           0.00016
     Total Torsion       -2.65630
 Nonbonded
     vdW Repulsion       25.30346
     vdW Attraction     -15.20304
     Net vdW             10.10042
 Electrostatic            5.86219
 
     RMS gradient =  2.80E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         16    3     0      1.672    1.665    0.007     0.018     4.735
 O1 #2      C2 #6         59   63     0      1.377    1.360    0.017     0.121     5.787
 O1 #2      C5 #9         59   63     0      1.356    1.360   -0.004     0.006     5.787
 O2 #3      C7 #11         6    1     0      1.427    1.418    0.009     0.028     5.047
 O2 #3      H5 #16         6   21     0      0.974    0.972    0.002     0.003     7.794
 N1 #4      C1 #5         10    3     0      1.381    1.369    0.012     0.055     5.829
 N1 #4      C6 #10        10    1     0      1.461    1.436    0.025     0.205     4.664
 N1 #4      H4 #15        10   28     0      1.017    1.015    0.002     0.002     6.663
 C1 #5      C2 #6          3   63     1      1.451    1.423    0.028     0.293     5.468
 C2 #6      C3 #7         63   64     0      1.386    1.377    0.009     0.044     7.118
 C3 #7      C4 #8         64   64     0      1.416    1.418   -0.002     0.001     4.313
 C3 #7      H1 #12        64    5     0      1.082    1.080    0.002     0.002     5.506
 C4 #8      C5 #9         64   63     0      1.373    1.377   -0.004     0.010     7.118
 C4 #8      H2 #13        64    5     0      1.081    1.080    0.001     0.000     5.506
 C5 #9      H3 #14        63    5     0      1.081    1.080    0.001     0.001     5.531
 C6 #10     C7 #11         1    1     0      1.529    1.508    0.021     0.127     4.258
 C6 #10     H6 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H7 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #11     H8 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #11     H9 #20         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.9164


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #2      C5    63   59   63    0     107.685    106.313      1.372      0.052      1.273
 C7   O2 #3      H5     1    6   21    0     105.975    106.503     -0.528      0.005      0.793
 C1   N1 #4      C6     3   10    1    0     127.795    119.600      8.195      1.140      0.821
 C1   N1 #4      H4     3   10   28    0     115.432    120.277     -4.845      0.306      0.575
 C6   N1 #4      H4     1   10   28    0     116.773    120.066     -3.293      0.134      0.552
 S1   C1 #5      N1    16    3   10    0     125.435    123.150      2.285      0.113      1.005
 S1   C1 #5      C2    16    3   63    1     120.061    117.454      2.607      0.147      1.006
 N1   C1 #5      C2    10    3   63    1     114.504    114.623     -0.119      0.000      1.075
 O1   C2 #6      C1    59   63    3    1     117.399    117.219      0.180      0.001      1.158
 O1   C2 #6      C3    59   63   64    0     108.476    110.108     -1.632      0.061      1.035
 C1   C2 #6      C3     3   63   64    1     134.125    130.065      4.060      0.269      0.766
 C2   C3 #7      C4    63   64   64    0     107.215    108.239     -1.024      0.020      0.866
 C2   C3 #7      H1    63   64    5    0     126.059    126.170     -0.111      0.000      0.501
 C4   C3 #7      H1    64   64    5    0     126.726    127.405     -0.679      0.006      0.546
 C3   C4 #8      C5    64   64   63    0     106.103    108.239     -2.136      0.088      0.866
 C3   C4 #8      H2    64   64    5    0     127.604    127.405      0.199      0.000      0.546
 C5   C4 #8      H2    63   64    5    0     126.293    126.170      0.123      0.000      0.501
 O1   C5 #9      C4    59   63   64    0     110.520    110.108      0.412      0.004      1.035
 O1   C5 #9      H3    59   63    5    0     115.694    114.076      1.618      0.045      0.784
 C4   C5 #9      H3    64   63    5    0     133.785    131.721      2.064      0.053      0.577
 N1   C6 #10     C7    10    1    1    0     112.067    109.960      2.107      0.101      1.050
 N1   C6 #10     H6    10    1    5    0     109.894    107.646      2.248      0.081      0.740
 N1   C6 #10     H7    10    1    5    0     105.861    107.646     -1.785      0.052      0.740
 C7   C6 #10     H6     1    1    5    0     110.685    110.549      0.136      0.000      0.636
 C7   C6 #10     H7     1    1    5    0     109.736    110.549     -0.813      0.009      0.636
 H6   C6 #10     H7     5    1    5    0     108.427    108.836     -0.409      0.002      0.516
 O2   C7 #11     C6     6    1    1    0     110.078    108.133      1.945      0.081      0.992
 O2   C7 #11     H8     6    1    5    0     108.155    108.577     -0.422      0.003      0.781
 O2   C7 #11     H9     6    1    5    0     107.980    108.577     -0.597      0.006      0.781
 C6   C7 #11     H8     1    1    5    0     112.062    110.549      1.513      0.032      0.636
 C6   C7 #11     H9     1    1    5    0     110.154    110.549     -0.395      0.002      0.636
 H8   C7 #11     H9     5    1    5    0     108.294    108.836     -0.542      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.8166


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #2      C5    63   59   63    0     107.685      1.372      0.017      0.030      0.497
 C5   O1 #2      C2    63   59   63    0     107.685      1.372     -0.004     -0.006      0.497
 C7   O2 #3      H5     1    6   21    0     105.975     -0.528      0.009     -0.003      0.256
 H5   O2 #3      C7    21    6    1    0     105.975     -0.528      0.002      0.000      0.143
 C1   N1 #4      C6     3   10    1    0     127.795      8.195      0.012      0.081      0.340
 C6   N1 #4      C1     1   10    3    0     127.795      8.195      0.025     -0.011     -0.021
 C1   N1 #4      H4     3   10   28    0     115.432     -4.845      0.012     -0.019      0.137
 H4   N1 #4      C1    28   10    3    0     115.432     -4.845      0.002     -0.002      0.066
 C6   N1 #4      H4     1   10   28    0     116.773     -3.293      0.025     -0.033      0.155
 H4   N1 #4      C6    28   10    1    0     116.773     -3.293      0.002      0.001     -0.051
 S1   C1 #5      N1    16    3   10    0     125.435      2.285      0.007      0.021      0.500
 N1   C1 #5      S1    10    3   16    0     125.435      2.285      0.012      0.020      0.300
 S1   C1 #5      C2    16    3   63    2     120.061      2.607      0.007      0.024      0.500
 C2   C1 #5      S1    63    3   16    2     120.061      2.607      0.028      0.055      0.300
 N1   C1 #5      C2    10    3   63    2     114.504     -0.119      0.012     -0.001      0.300
 C2   C1 #5      N1    63    3   10    2     114.504     -0.119      0.028     -0.003      0.300
 O1   C2 #6      C1    59   63    3    1     117.399      0.180      0.017      0.002      0.300
 C1   C2 #6      O1     3   63   59    1     117.399      0.180      0.028      0.004      0.300
 O1   C2 #6      C3    59   63   64    0     108.476     -1.632      0.017     -0.060      0.852
 C3   C2 #6      O1    64   63   59    0     108.476     -1.632      0.009     -0.013      0.332
 C1   C2 #6      C3     3   63   64    1     134.125      4.060      0.028      0.086      0.300
 C3   C2 #6      C1    64   63    3    1     134.125      4.060      0.009      0.029      0.300
 C2   C3 #7      C4    63   64   64    0     107.215     -1.024      0.009     -0.005      0.206
 C4   C3 #7      C2    64   64   63    0     107.215     -1.024     -0.002      0.000      0.030
 C2   C3 #7      H1    63   64    5    0     126.059     -0.111      0.009     -0.001      0.345
 H1   C3 #7      C2     5   64   63    0     126.059     -0.111      0.002      0.000      0.086
 C4   C3 #7      H1    64   64    5    0     126.726     -0.679     -0.002      0.001      0.369
 H1   C3 #7      C4     5   64   64    0     126.726     -0.679      0.002      0.000      0.085
 C3   C4 #8      C5    64   64   63    0     106.103     -2.136     -0.002      0.000      0.030
 C5   C4 #8      C3    63   64   64    0     106.103     -2.136     -0.004      0.005      0.206
 C3   C4 #8      H2    64   64    5    0     127.604      0.199     -0.002      0.000      0.369
 H2   C4 #8      C3     5   64   64    0     127.604      0.199      0.001      0.000      0.085
 C5   C4 #8      H2    63   64    5    0     126.293      0.123     -0.004      0.000      0.345
 H2   C4 #8      C5     5   64   63    0     126.293      0.123      0.001      0.000      0.086
 O1   C5 #9      C4    59   63   64    0     110.520      0.412     -0.004     -0.003      0.852
 C4   C5 #9      O1    64   63   59    0     110.520      0.412     -0.004     -0.002      0.332
 O1   C5 #9      H3    59   63    5    0     115.694      1.618     -0.004     -0.009      0.588
 H3   C5 #9      O1     5   63   59    0     115.694      1.618      0.001      0.000      0.067
 C4   C5 #9      H3    64   63    5    0     133.785      2.064     -0.004     -0.009      0.370
 H3   C5 #9      C4     5   63   64    0     133.785      2.064      0.001      0.000      0.055
 N1   C6 #10     C7    10    1    1    0     112.067      2.107      0.025      0.045      0.338
 C7   C6 #10     N1     1    1   10    0     112.067      2.107      0.021      0.021      0.187
 N1   C6 #10     H6    10    1    5    0     109.894      2.248      0.025      0.037      0.261
 H6   C6 #10     N1     5    1   10    0     109.894      2.248      0.001      0.000      0.043
 N1   C6 #10     H7    10    1    5    0     105.861     -1.785      0.025     -0.030      0.261
 H7   C6 #10     N1     5    1   10    0     105.861     -1.785      0.002      0.000      0.043
 C7   C6 #10     H6     1    1    5    0     110.685      0.136      0.021      0.002      0.227
 H6   C6 #10     C7     5    1    1    0     110.685      0.136      0.001      0.000      0.070
 C7   C6 #10     H7     1    1    5    0     109.736     -0.813      0.021     -0.010      0.227
 H7   C6 #10     C7     5    1    1    0     109.736     -0.813      0.002      0.000      0.070
 H6   C6 #10     H7     5    1    5    0     108.427     -0.409      0.001      0.000      0.115
 H7   C6 #10     H6     5    1    5    0     108.427     -0.409      0.002      0.000      0.115
 O2   C7 #11     C6     6    1    1    0     110.078      1.945      0.009      0.018      0.417
 C6   C7 #11     O2     1    1    6    0     110.078      1.945      0.021      0.018      0.173
 O2   C7 #11     H8     6    1    5    0     108.155     -0.422      0.009     -0.004      0.436
 H8   C7 #11     O2     5    1    6    0     108.155     -0.422      0.001      0.000      0.013
 O2   C7 #11     H9     6    1    5    0     107.980     -0.597      0.009     -0.006      0.436
 H9   C7 #11     O2     5    1    6    0     107.980     -0.597      0.001      0.000      0.013
 C6   C7 #11     H8     1    1    5    0     112.062      1.513      0.021      0.018      0.227
 H8   C7 #11     C6     5    1    1    0     112.062      1.513      0.001      0.000      0.070
 C6   C7 #11     H9     1    1    5    0     110.154     -0.395      0.021     -0.005      0.227
 H9   C7 #11     C6     5    1    1    0     110.154     -0.395      0.001      0.000      0.070
 H8   C7 #11     H9     5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 H9   C7 #11     H8     5    1    5    0     108.294     -0.542      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2823


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C6   H4 #15         3 10  1 28         0.000       0.000     -0.020
 C1   N1   H4   C6 #10         3 10 28  1         0.000       0.000     -0.020
 C6   N1   H4   C1 #5          1 10 28  3         0.000       0.000     -0.020
 S1   C1   N1   C2 #6         16  3 10 63        -0.257       0.000      0.130
 S1   C1   C2   N1 #4         16  3 63 10         0.242       0.000      0.130
 N1   C1   C2   S1 #1         10  3 63 16        -0.230       0.000      0.130
 O1   C2   C1   C3 #7         59 63  3 64         0.145       0.000      0.050
 O1   C2   C3   C1 #5         59 63 64  3        -0.136       0.000      0.050
 C1   C2   C3   O1 #2          3 63 64 59         0.180       0.000      0.050
 C2   C3   C4   H1 #12        63 64 64  5         0.000       0.000      0.006
 C2   C3   H1   C4 #8         63 64  5 64         0.000       0.000      0.006
 C4   C3   H1   C2 #6         64 64  5 63         0.000       0.000      0.006
 C3   C4   C5   H2 #13        64 64 63  5         0.000       0.000      0.006
 C3   C4   H2   C5 #9         64 64  5 63         0.000       0.000      0.006
 C5   C4   H2   C3 #7         63 64  5 64         0.000       0.000      0.006
 O1   C5   C4   H3 #14        59 63 64  5         0.000       0.000      0.033
 O1   C5   H3   C4 #8         59 63  5 64         0.000       0.000      0.033
 C4   C5   H3   O1 #2         64 63  5 59         0.000       0.000      0.033

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0006


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      N1 #4      C6       16   3  10   1     0       0.796     0.001   0.000   6.000   0.000
 S1   C1 #5      N1 #4      H4       16   3  10  28     0    -179.223     0.001   0.000   6.000   0.000
 S1   C1 #5      C2 #6      O1       16   3  63  59     1    -178.240     0.002   0.000   2.500   0.000
 S1   C1 #5      C2 #6      C3       16   3  63  64     1       1.557     0.002   0.000   2.500   0.000
 O1   C2 #6      C1 #5      N1       59  63   3  10     1       1.494     0.002   0.000   2.500   0.000
 O1   C2 #6      C3 #7      C4       59  63  64  64     0      -0.071     0.000   0.000   7.000   0.000
 O1   C2 #6      C3 #7      H1       59  63  64   5     0     179.981     0.000   0.000   7.000   0.000
 O1   C5 #9      C4 #8      C3       59  63  64  64     0       0.019     0.000   0.000   7.000   0.000
 O1   C5 #9      C4 #8      H2       59  63  64   5     0    -179.999     0.000   0.000   7.000   0.000
 O2   C7 #11     C6 #10     N1        6   1   1  10     0      58.679     0.000   0.000   0.000   0.300
 O2   C7 #11     C6 #10     H6        6   1   1   5     0    -178.259     0.001  -0.654   1.072   0.279
 O2   C7 #11     C6 #10     H7        6   1   1   5     0     -58.627     0.285  -0.654   1.072   0.279
 N1   C1 #5      C2 #6      C3       10   3  63  64     1    -178.709     0.001   0.000   2.500   0.000
 N1   C6 #10     C7 #11     H8       10   1   1   5     0     -61.725     0.001   0.000   0.000   0.427
 N1   C6 #10     C7 #11     H9       10   1   1   5     0     177.643     0.002   0.000   0.000   0.427
 C1   N1 #4      C6 #10     C7        3  10   1   1     0      84.399     0.461  -1.027   0.694   0.948
 C1   N1 #4      C6 #10     H6        3  10   1   5     0     -39.109    -1.316  -2.099   1.363   0.021
 C1   N1 #4      C6 #10     H7        3  10   1   5     0    -155.999     0.142  -2.099   1.363   0.021
 C1   C2 #6      O1 #2      C5        3  63  59  63     0     179.929     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4        3  63  64  64     0    -179.881     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H1        3  63  64   5     0       0.171     0.000   0.000   7.000   0.000
 C2   O1 #2      C5 #9      C4       63  59  63  64     0      -0.063     0.000   0.000   7.000   0.000
 C2   O1 #2      C5 #9      H3       63  59  63   5     0     179.933     0.000   0.000   7.000   0.000
 C2   C1 #5      N1 #4      C6       63   3  10   1     2    -178.922     0.002   0.000   6.000   0.000
 C2   C1 #5      N1 #4      H4       63   3  10  28     2       1.060     0.002   0.000   6.000   0.000
 C2   C3 #7      C4 #8      C5       63  64  64  63     0       0.032     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H2       63  64  64   5     0    -179.950     0.000   0.000   7.000   0.000
 C3   C2 #6      O1 #2      C5       64  63  59  63     0       0.083     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H3       64  64  63   5     0    -179.976     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H1       63  64  64   5     0     179.980     0.000   0.000   7.000   0.000
 C6   C7 #11     O2 #3      H5        1   1   6  21     0     -62.419     0.213   0.000   0.270   0.237
 C7   C6 #10     N1 #4      H4        1   1  10  28     0     -95.582     0.083   0.552  -0.380   0.326
 H1   C3 #7      C4 #8      H2        5  64  64   5     0      -0.002     0.000   0.000   7.000   0.000
 H2   C4 #8      C5 #9      H3        5  64  63   5     0       0.006     0.000   0.000   7.000   0.000
 H4   N1 #4      C6 #10     H6       28  10   1   5     0     140.910     0.131  -0.616   0.000   0.274
 H4   N1 #4      C6 #10     H7       28  10   1   5     0      24.020    -0.410  -0.616   0.000   0.274
 H5   O2 #3      C7 #11     H8       21   6   1   5     0      60.314     0.237   0.596  -0.276   0.346
 H5   O2 #3      C7 #11     H9       21   6   1   5     0     177.297     0.001   0.596  -0.276   0.346
 H6   C6 #10     C7 #11     H8        5   1   1   5     0      61.337    -0.857   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H9        5   1   1   5     0     -59.295    -0.810   0.284  -1.386   0.314
 H7   C6 #10     C7 #11     H8        5   1   1   5     0    -179.031     0.000   0.284  -1.386   0.314
 H7   C6 #10     C7 #11     H9        5   1   1   5     0      60.337    -0.834   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.6563


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.306    10.100    25.303   -15.203     5.862    -2.656

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.958   -0.070    0.245   -0.316    6.611  4.258  0.098 
 O2 #3      S1 #1       4.686   -0.081    0.031   -0.111   18.118  4.273  0.102 
 N1 #4      O1 #2       2.658    1.951    3.172   -1.222   18.802  3.717  0.070 
 N1 #4      O2 #3       2.887    0.749    1.513   -0.764   42.097  3.742  0.071 
 C1 #5      O2 #3       3.865   -0.066    0.054   -0.120  -30.282  3.799  0.067 
 C3 #7      S1 #1       3.285    2.497    4.342   -1.844    4.256  4.459  0.128 
 C3 #7      N1 #4       3.742   -0.043    0.186   -0.229    7.193  4.055  0.068 
 C4 #8      S1 #1       4.647   -0.120    0.075   -0.195    4.030  4.459  0.128 
 C4 #8      N1 #4       4.546   -0.049    0.015   -0.064    7.912  4.055  0.068 
 C4 #8      C1 #5       3.696   -0.021    0.240   -0.261   -5.236  4.095  0.067 
 C5 #9      S1 #1       4.909   -0.099    0.037   -0.136    0.254  4.459  0.128 
 C5 #9      N1 #4       4.003   -0.068    0.080   -0.148    0.598  4.055  0.068 
 C5 #9      C1 #5       3.563    0.041    0.373   -0.331   -0.362  4.095  0.067 
 C6 #10     S1 #1       3.252    2.047    3.650   -1.603   -8.600  4.372  0.118 
 C6 #10     O1 #2       4.096   -0.053    0.021   -0.074   -6.730  3.747  0.067 
 C6 #10     C2 #6       3.796   -0.049    0.163   -0.211    1.069  4.075  0.067 
 C7 #11     S1 #1       3.784    0.095    0.700   -0.605   -9.215  4.372  0.118 
 C7 #11     C1 #5       3.347    0.126    0.532   -0.406   10.778  3.961  0.068 
 C7 #11     C2 #6       4.554   -0.049    0.016   -0.064    1.111  4.075  0.067 
 H1 #12     S1 #1       3.131    0.564    1.042   -0.478   -5.951  4.159  0.038 
 H1 #12     O1 #2       3.287   -0.036    0.035   -0.071   -3.134  3.280  0.036 
 H1 #12     C1 #5       3.038    0.067    0.242   -0.176    6.351  3.633  0.027 
 H1 #12     C5 #9       3.279    0.021    0.148   -0.127   -0.112  3.793  0.025 
 H2 #13     O1 #2       3.283   -0.036    0.036   -0.072   -3.139  3.280  0.036 
 H2 #13     C2 #6       3.307    0.014    0.134   -0.120    0.612  3.793  0.025 
 H2 #13     H1 #12      2.723   -0.012    0.064   -0.076    2.021  2.970  0.022 
 H3 #14     C2 #6       3.203    0.046    0.194   -0.147    0.632  3.793  0.025 
 H3 #14     C3 #7       3.302    0.015    0.136   -0.121   -1.672  3.793  0.025 
 H3 #14     H2 #13      2.762   -0.016    0.054   -0.069    1.993  2.970  0.022 
 H4 #15     O1 #2       2.162    0.002    0.087   -0.084  -15.554  2.443  0.019 
 H4 #15     C2 #6       2.452    0.800    1.320   -0.521    2.025  3.403  0.031 
 H4 #15     C5 #9       3.499   -0.030    0.022   -0.052   -0.346  3.403  0.031 
 H4 #15     C7 #11      3.050   -0.024    0.081   -0.105    8.324  3.276  0.033 
 H5 #16     N1 #4       2.501   -0.016    0.029   -0.045  -38.016  2.602  0.017 
 H5 #16     C1 #5       3.318   -0.033    0.030   -0.063   20.702  3.299  0.033 
 H5 #16     C6 #10      2.573    0.266    0.582   -0.317   11.397  3.276  0.033 
 H5 #16     H4 #15      2.514   -0.020    0.035   -0.056   19.165  2.614  0.022 
 H6 #17     S1 #1       2.968    1.083    1.755   -0.672    0.000  4.159  0.038 
 H6 #17     O2 #3       3.372   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H6 #17     C1 #5       2.773    0.338    0.655   -0.316    0.000  3.633  0.027 
 H6 #17     H4 #15      2.930   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H7 #18     S1 #1       4.247   -0.037    0.029   -0.066    0.000  4.159  0.038 
 H7 #18     O2 #3       2.669    0.197    0.491   -0.294    0.000  3.325  0.035 
 H7 #18     C1 #5       3.346   -0.017    0.077   -0.094    0.000  3.633  0.027 
 H7 #18     H4 #15      2.261    0.101    0.268   -0.167    0.000  2.792  0.021 
 H7 #18     H5 #16      2.945   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H8 #19     S1 #1       3.264    0.310    0.676   -0.366    0.000  4.159  0.038 
 H8 #19     N1 #4       2.785    0.258    0.552   -0.294    0.000  3.563  0.030 
 H8 #19     C1 #5       3.202    0.006    0.131   -0.125    0.000  3.633  0.027 
 H8 #19     H5 #16      2.267    0.096    0.260   -0.164    0.000  2.792  0.021 
 H8 #19     H6 #17      2.548    0.025    0.142   -0.117    0.000  2.970  0.022 
 H8 #19     H7 #18      3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H9 #20     S1 #1       4.572   -0.030    0.011   -0.041    0.000  4.159  0.038 
 H9 #20     N1 #4       3.420   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H9 #20     H5 #16      2.835   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H9 #20     H6 #17      2.506    0.041    0.171   -0.130    0.000  2.970  0.022 
 H9 #20     H7 #18      2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FELYUQ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         3    O1 #8         7
 C8 #9         1    N1 #10       10    O2 #11        6    C9 #12        3
 O3 #13        7    C10 #14       1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22       21    H9 #23        5    H10 #24       5
 H11 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       C=OR   O1 #8       O=CR
 C8 #9       CR     N1 #10      NC=O   O2 #11      -O-    C9 #12      C=ON
 O3 #13      O=CN   C10 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HO     H9 #23      HC     H10 #24     HC  
 H11 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.117    C2 #2     -0.150    C3 #3     -0.150    C4 #4      0.086
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.423    O1 #8     -0.570
 C8 #9      0.061    N1 #10    -0.141    O2 #11    -0.435    C9 #12     0.569
 O3 #13    -0.570    C10 #14    0.061    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.400    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    O1 #8      0.000
 C8 #9      0.000    N1 #10     0.000    O2 #11     0.000    C9 #12     0.000
 O3 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     68.22311
 
 Bond Stretching          2.84968
 Angle Bending            7.11524
 Out-of-Plane Bending    -0.05458
 Stretch-Bend             1.11650
 Bond Torsion
     Rotatable Bonds      0.87878
     Ring Bonds           0.01345
     Total Torsion        0.89224
 Nonbonded
     vdW Repulsion       56.91297
     vdW Attraction     -26.88824
     Net vdW             30.02473
 Electrostatic           26.27929
 
     RMS gradient =  4.18E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.401    1.374    0.027     0.278     5.573
 C1 #1      C6 #6         37   37     0      1.405    1.374    0.031     0.356     5.573
 C1 #1      N1 #10        37   10     0      1.423    1.395    0.028     0.285     5.482
 C2 #2      C3 #3         37   37     0      1.404    1.374    0.030     0.341     5.573
 C2 #2      H1 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C3 #3      C4 #4         37   37     0      1.396    1.374    0.022     0.185     5.573
 C3 #3      H2 #16        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #4      C5 #5         37   37     0      1.397    1.374    0.023     0.211     5.573
 C4 #4      C7 #7         37    3     1      1.493    1.457    0.036     0.387     4.488
 C5 #5      C6 #6         37   37     0      1.401    1.374    0.027     0.275     5.573
 C5 #5      H3 #17        37    5     0      1.089    1.084    0.005     0.010     5.306
 C6 #6      H4 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #7      O1 #8          3    7     0      1.229    1.222    0.007     0.051    12.950
 C7 #7      C8 #9          3    1     0      1.506    1.492    0.014     0.059     4.190
 C8 #9      H5 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #9      H6 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #9      H7 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 N1 #10     O2 #11        10    6     0      1.416    1.410    0.006     0.018     5.982
 N1 #10     C9 #12        10    3     0      1.390    1.369    0.021     0.182     5.829
 O2 #11     H8 #22         6   21     0      0.975    0.972    0.003     0.006     7.794
 C9 #12     O3 #13         3    7     0      1.231    1.222    0.009     0.077    12.950
 C9 #12     C10 #14        3    1     0      1.512    1.492    0.020     0.119     4.190
 C10 #14    H9 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #14    H10 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #14    H11 #25        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.8497


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     117.496    119.977     -2.481      0.092      0.669
 C2   C1 #1      N1    37   37   10    0     122.538    117.918      4.620      0.464      1.025
 C6   C1 #1      N1    37   37   10    0     119.964    117.918      2.046      0.093      1.025
 C1   C2 #2      C3    37   37   37    0     121.441    119.977      1.464      0.031      0.669
 C1   C2 #2      H1    37   37    5    0     121.563    120.571      0.992      0.012      0.563
 C3   C2 #2      H1    37   37    5    0     116.995    120.571     -3.576      0.162      0.563
 C2   C3 #3      C4    37   37   37    0     120.368    119.977      0.391      0.002      0.669
 C2   C3 #3      H2    37   37    5    0     117.909    120.571     -2.662      0.089      0.563
 C4   C3 #3      H2    37   37    5    0     121.723    120.571      1.152      0.016      0.563
 C3   C4 #4      C5    37   37   37    0     118.863    119.977     -1.114      0.018      0.669
 C3   C4 #4      C7    37   37    3    1     122.485    114.475      8.010      1.060      0.798
 C5   C4 #4      C7    37   37    3    1     118.652    114.475      4.177      0.296      0.798
 C4   C5 #5      C6    37   37   37    0     120.499    119.977      0.522      0.004      0.669
 C4   C5 #5      H3    37   37    5    0     120.281    120.571     -0.290      0.001      0.563
 C6   C5 #5      H3    37   37    5    0     119.219    120.571     -1.352      0.023      0.563
 C1   C6 #6      C5    37   37   37    0     121.332    119.977      1.355      0.027      0.669
 C1   C6 #6      H4    37   37    5    0     121.048    120.571      0.477      0.003      0.563
 C5   C6 #6      H4    37   37    5    0     117.611    120.571     -2.960      0.110      0.563
 C4   C7 #7      O1    37    3    7    1     119.812    119.968     -0.156      0.000      0.734
 C4   C7 #7      C8    37    3    1    1     118.995    115.191      3.804      0.325      1.051
 O1   C7 #7      C8     7    3    1    0     121.193    124.410     -3.217      0.218      0.938
 C7   C8 #9      H5     3    1    5    0     110.364    108.385      1.979      0.055      0.650
 C7   C8 #9      H6     3    1    5    0     109.151    108.385      0.766      0.008      0.650
 C7   C8 #9      H7     3    1    5    0     110.214    108.385      1.829      0.047      0.650
 H5   C8 #9      H6     5    1    5    0     107.886    108.836     -0.950      0.010      0.516
 H5   C8 #9      H7     5    1    5    0     110.965    108.836      2.129      0.050      0.516
 H6   C8 #9      H7     5    1    5    0     108.187    108.836     -0.649      0.005      0.516
 C1   N1 #10     O2    37   10    6    0     115.228    111.476      3.752      0.419      1.393
 C1   N1 #10     C9    37   10    3    0     128.029    118.596      9.433      1.864      1.023
 O2   N1 #10     C9     6   10    3    0     116.291    110.133      6.158      0.764      0.960
 N1   O2 #11     H8    10    6   21    0     100.838     99.688      1.150      0.027      0.923
 N1   C9 #12     O3    10    3    7    0     126.029    127.152     -1.123      0.025      0.907
 N1   C9 #12     C10   10    3    1    0     114.711    112.735      1.976      0.083      0.984
 O3   C9 #12     C10    7    3    1    0     119.257    124.410     -5.153      0.566      0.938
 C9   C10 #14    H9     3    1    5    0     110.230    108.385      1.845      0.048      0.650
 C9   C10 #14    H10    3    1    5    0     110.190    108.385      1.805      0.046      0.650
 C9   C10 #14    H11    3    1    5    0     109.416    108.385      1.031      0.015      0.650
 H9   C10 #14    H10    5    1    5    0     110.461    108.836      1.625      0.030      0.516
 H9   C10 #14    H11    5    1    5    0     108.244    108.836     -0.592      0.004      0.516
 H10  C10 #14    H11    5    1    5    0     108.247    108.836     -0.589      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.1152


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     117.496     -2.481      0.027      0.069     -0.411
 C6   C1 #1      C2    37   37   37    0     117.496     -2.481      0.031      0.079     -0.411
 C2   C1 #1      N1    37   37   10    0     122.538      4.620      0.027      0.094      0.300
 N1   C1 #1      C2    10   37   37    0     122.538      4.620      0.028      0.096      0.300
 C6   C1 #1      N1    37   37   10    0     119.964      2.046      0.031      0.047      0.300
 N1   C1 #1      C6    10   37   37    0     119.964      2.046      0.028      0.043      0.300
 C1   C2 #2      C3    37   37   37    0     121.441      1.464      0.027     -0.041     -0.411
 C3   C2 #2      C1    37   37   37    0     121.441      1.464      0.030     -0.045     -0.411
 C1   C2 #2      H1    37   37    5    0     121.563      0.992      0.027      0.017      0.250
 H1   C2 #2      C1     5   37   37    0     121.563      0.992      0.002      0.002      0.279
 C3   C2 #2      H1    37   37    5    0     116.995     -3.576      0.030     -0.067      0.250
 H1   C2 #2      C3     5   37   37    0     116.995     -3.576      0.002     -0.006      0.279
 C2   C3 #3      C4    37   37   37    0     120.368      0.391      0.030     -0.012     -0.411
 C4   C3 #3      C2    37   37   37    0     120.368      0.391      0.022     -0.009     -0.411
 C2   C3 #3      H2    37   37    5    0     117.909     -2.662      0.030     -0.050      0.250
 H2   C3 #3      C2     5   37   37    0     117.909     -2.662      0.002     -0.005      0.279
 C4   C3 #3      H2    37   37    5    0     121.723      1.152      0.022      0.016      0.250
 H2   C3 #3      C4     5   37   37    0     121.723      1.152      0.002      0.002      0.279
 C3   C4 #4      C5    37   37   37    0     118.863     -1.114      0.022      0.025     -0.411
 C5   C4 #4      C3    37   37   37    0     118.863     -1.114      0.023      0.027     -0.411
 C3   C4 #4      C7    37   37    3    1     122.485      8.010      0.022      0.096      0.217
 C7   C4 #4      C3     3   37   37    1     122.485      8.010      0.036      0.129      0.179
 C5   C4 #4      C7    37   37    3    1     118.652      4.177      0.023      0.053      0.217
 C7   C4 #4      C5     3   37   37    1     118.652      4.177      0.036      0.067      0.179
 C4   C5 #5      C6    37   37   37    0     120.499      0.522      0.023     -0.013     -0.411
 C6   C5 #5      C4    37   37   37    0     120.499      0.522      0.027     -0.014     -0.411
 C4   C5 #5      H3    37   37    5    0     120.281     -0.290      0.023     -0.004      0.250
 H3   C5 #5      C4     5   37   37    0     120.281     -0.290      0.005     -0.001      0.279
 C6   C5 #5      H3    37   37    5    0     119.219     -1.352      0.027     -0.023      0.250
 H3   C5 #5      C6     5   37   37    0     119.219     -1.352      0.005     -0.005      0.279
 C1   C6 #6      C5    37   37   37    0     121.332      1.355      0.031     -0.043     -0.411
 C5   C6 #6      C1    37   37   37    0     121.332      1.355      0.027     -0.038     -0.411
 C1   C6 #6      H4    37   37    5    0     121.048      0.477      0.031      0.009      0.250
 H4   C6 #6      C1     5   37   37    0     121.048      0.477      0.004      0.001      0.279
 C5   C6 #6      H4    37   37    5    0     117.611     -2.960      0.027     -0.050      0.250
 H4   C6 #6      C5     5   37   37    0     117.611     -2.960      0.004     -0.007      0.279
 C4   C7 #7      O1    37    3    7    2     119.812     -0.156      0.036      0.000      0.007
 O1   C7 #7      C4     7    3   37    2     119.812     -0.156      0.007     -0.002      0.707
 C4   C7 #7      C8    37    3    1    2     118.995      3.804      0.036      0.071      0.207
 C8   C7 #7      C4     1    3   37    2     118.995      3.804      0.014      0.030      0.217
 O1   C7 #7      C8     7    3    1    0     121.193     -3.217      0.007     -0.051      0.856
 C8   C7 #7      O1     1    3    7    0     121.193     -3.217      0.014     -0.018      0.154
 C7   C8 #9      H5     3    1    5    0     110.364      1.979      0.014      0.011      0.157
 H5   C8 #9      C7     5    1    3    0     110.364      1.979      0.000      0.000      0.115
 C7   C8 #9      H6     3    1    5    0     109.151      0.766      0.014      0.004      0.157
 H6   C8 #9      C7     5    1    3    0     109.151      0.766      0.002      0.000      0.115
 C7   C8 #9      H7     3    1    5    0     110.214      1.829      0.014      0.010      0.157
 H7   C8 #9      C7     5    1    3    0     110.214      1.829      0.000      0.000      0.115
 H5   C8 #9      H6     5    1    5    0     107.886     -0.950      0.000      0.000      0.115
 H6   C8 #9      H5     5    1    5    0     107.886     -0.950      0.002      0.000      0.115
 H5   C8 #9      H7     5    1    5    0     110.965      2.129      0.000      0.000      0.115
 H7   C8 #9      H5     5    1    5    0     110.965      2.129      0.000      0.000      0.115
 H6   C8 #9      H7     5    1    5    0     108.187     -0.649      0.002      0.000      0.115
 H7   C8 #9      H6     5    1    5    0     108.187     -0.649      0.000      0.000      0.115
 C1   N1 #10     O2    37   10    6    0     115.228      3.752      0.028      0.078      0.300
 O2   N1 #10     C1     6   10   37    0     115.228      3.752      0.006      0.018      0.300
 C1   N1 #10     C9    37   10    3    0     128.029      9.433      0.028      0.196      0.300
 C9   N1 #10     C1     3   10   37    0     128.029      9.433      0.021      0.151      0.300
 O2   N1 #10     C9     6   10    3    0     116.291      6.158      0.006      0.051      0.513
 C9   N1 #10     O2     3   10    6    0     116.291      6.158      0.021      0.164      0.497
 N1   O2 #11     H8    10    6   21    0     100.838      1.150      0.006      0.008      0.419
 H8   O2 #11     N1    21    6   10    0     100.838      1.150      0.003      0.002      0.158
 N1   C9 #12     O3    10    3    7    0     126.029     -1.123      0.021     -0.021      0.353
 O3   C9 #12     N1     7    3   10    0     126.029     -1.123      0.009     -0.020      0.771
 N1   C9 #12     C10   10    3    1    0     114.711      1.976      0.021      0.077      0.732
 C10  C9 #12     N1     1    3   10    0     114.711      1.976      0.020      0.022      0.223
 O3   C9 #12     C10    7    3    1    0     119.257     -5.153      0.009     -0.102      0.856
 C10  C9 #12     O3     1    3    7    0     119.257     -5.153      0.020     -0.040      0.154
 C9   C10 #14    H9     3    1    5    0     110.230      1.845      0.020      0.015      0.157
 H9   C10 #14    C9     5    1    3    0     110.230      1.845      0.000      0.000      0.115
 C9   C10 #14    H10    3    1    5    0     110.190      1.805      0.020      0.014      0.157
 H10  C10 #14    C9     5    1    3    0     110.190      1.805      0.000      0.000      0.115
 C9   C10 #14    H11    3    1    5    0     109.416      1.031      0.020      0.008      0.157
 H11  C10 #14    C9     5    1    3    0     109.416      1.031      0.001      0.000      0.115
 H9   C10 #14    H10    5    1    5    0     110.461      1.625      0.000      0.000      0.115
 H10  C10 #14    H9     5    1    5    0     110.461      1.625      0.000      0.000      0.115
 H9   C10 #14    H11    5    1    5    0     108.244     -0.592      0.000      0.000      0.115
 H11  C10 #14    H9     5    1    5    0     108.244     -0.592      0.001      0.000      0.115
 H10  C10 #14    H11    5    1    5    0     108.247     -0.589      0.000      0.000      0.115
 H11  C10 #14    H10    5    1    5    0     108.247     -0.589      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1165


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N1 #10        37 37 37 10         0.437       0.000      0.035
 C2   C1   N1   C6 #6         37 37 10 37        -0.460       0.000      0.035
 C6   C1   N1   C2 #2         37 37 10 37         0.448       0.000      0.035
 C1   C2   C3   H1 #15        37 37 37  5        -0.333       0.000      0.015
 C1   C2   H1   C3 #3         37 37  5 37         0.333       0.000      0.015
 C3   C2   H1   C1 #1         37 37  5 37        -0.319       0.000      0.015
 C2   C3   C4   H2 #16        37 37 37  5        -0.136       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37         0.133       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37        -0.138       0.000      0.015
 C3   C4   C5   C7 #7         37 37 37  3        -0.072       0.000      0.027
 C3   C4   C7   C5 #5         37 37  3 37         0.075       0.000      0.027
 C5   C4   C7   C3 #3         37 37  3 37        -0.072       0.000      0.027
 C4   C5   C6   H3 #17        37 37 37  5         0.312       0.000      0.015
 C4   C5   H3   C6 #6         37 37  5 37        -0.311       0.000      0.015
 C6   C5   H3   C4 #4         37 37  5 37         0.308       0.000      0.015
 C1   C6   C5   H4 #18        37 37 37  5        -0.890       0.000      0.015
 C1   C6   H4   C5 #5         37 37  5 37         0.888       0.000      0.015
 C5   C6   H4   C1 #1         37 37  5 37        -0.858       0.000      0.015
 C4   C7   O1   C8 #9         37  3  7  1        -0.171       0.000      0.138
 C4   C7   C8   O1 #8         37  3  1  7         0.170       0.000      0.138
 O1   C7   C8   C4 #4          7  3  1 37        -0.174       0.000      0.138
 C1   N1   O2   C9 #12        37 10  6  3        -6.342      -0.018     -0.020
 C1   N1   C9   O2 #11        37 10  3  6         7.288      -0.023     -0.020
 O2   N1   C9   C1 #1          6 10  3 37        -6.400      -0.018     -0.020
 N1   C9   O3   C10 #14       10  3  7  1        -0.587       0.001      0.129
 N1   C9   C10  O3 #13        10  3  1  7         0.523       0.001      0.129
 O3   C9   C10  N1 #10         7  3  1 10        -0.544       0.001      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0546


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.025     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H2       37  37  37   5     0     179.871     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.047     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H3       37  37  37   5     0     179.690     0.000   0.000   7.000   0.000
 C1   N1 #10     O2 #11     H8       37  10   6  21     0     -87.079     0.705   1.200   0.500  -1.000
 C1   N1 #10     C9 #12     O3       37  10   3   7     0       6.363     0.074   0.000   6.000   0.000
 C1   N1 #10     C9 #12     C10      37  10   3   1     0    -174.283     0.060   0.000   6.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H4       37  37  37   5     0     178.968     0.002   0.000   7.000   0.000
 C2   C1 #1      N1 #10     O2       37  37  10   6     0     179.504     0.000   0.000   6.000   0.000
 C2   C1 #1      N1 #10     C9       37  37  10   3     0      -8.558     0.133   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.029     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C7       37  37  37   3     0     179.943     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -0.043     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N1       37  37  37  10     0    -179.524     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.064     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H3       37  37  37   5     0    -179.703     0.000   0.000   7.000   0.000
 C3   C4 #4      C7 #7      O1       37  37   3   7     1    -176.608     0.008   0.000   2.256   0.000
 C3   C4 #4      C7 #7      C8       37  37   3   1     1       3.197     0.008   0.000   2.428   0.000
 C4   C3 #3      C2 #2      H1       37  37  37   5     0    -179.602     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H4       37  37  37   5     0    -178.948     0.002   0.000   7.000   0.000
 C4   C7 #7      C8 #9      H5       37   3   1   5     2      58.332     0.000   0.000   0.000   0.056
 C4   C7 #7      C8 #9      H6       37   3   1   5     2     176.737     0.000   0.000   0.000   0.056
 C4   C7 #7      C8 #9      H7       37   3   1   5     2     -64.581     0.001   0.000   0.000   0.056
 C5   C4 #4      C3 #3      H2       37  37  37   5     0    -179.811     0.000   0.000   7.000   0.000
 C5   C4 #4      C7 #7      O1       37  37   3   7     1       3.307     0.008   0.000   2.256   0.000
 C5   C4 #4      C7 #7      C8       37  37   3   1     1    -176.889     0.007   0.000   2.428   0.000
 C5   C6 #6      C1 #1      N1       37  37  37  10     0     179.502     0.001   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       37  37  37   5     0     179.567     0.000   0.000   7.000   0.000
 C6   C1 #1      N1 #10     O2       37  37  10   6     0       0.035     0.000   0.000   6.000   0.000
 C6   C1 #1      N1 #10     C9       37  37  10   3     0     171.973     0.117   0.000   6.000   0.000
 C6   C5 #5      C4 #4      C7       37  37  37   3     0    -179.982     0.000   0.000   7.000   0.000
 C7   C4 #4      C3 #3      H2        3  37  37   5     0       0.103     0.000   0.000   7.000   0.000
 C7   C4 #4      C5 #5      H3        3  37  37   5     0       0.379     0.000   0.000   7.000   0.000
 O1   C7 #7      C8 #9      H5        7   3   1   5     0    -121.866    -0.552   0.659  -1.407   0.308
 O1   C7 #7      C8 #9      H6        7   3   1   5     0      -3.462     0.959   0.659  -1.407   0.308
 O1   C7 #7      C8 #9      H7        7   3   1   5     0     115.220    -0.659   0.659  -1.407   0.308
 N1   C1 #1      C2 #2      H1       10  37  37   5     0       0.086     0.000   0.000   7.000   0.000
 N1   C1 #1      C6 #6      H4       10  37  37   5     0      -1.537     0.005   0.000   7.000   0.000
 N1   C9 #12     C10 #14    H9       10   3   1   5     0     -60.228     0.214  -0.412   0.693   0.087
 N1   C9 #12     C10 #14    H10      10   3   1   5     0      61.944     0.237  -0.412   0.693   0.087
 N1   C9 #12     C10 #14    H11      10   3   1   5     0    -179.152     0.000  -0.412   0.693   0.087
 O2   N1 #10     C9 #12     O3        6  10   3   7     0     178.228     0.008   1.107   8.631  -0.452
 O2   N1 #10     C9 #12     C10       6  10   3   1     0      -2.418     0.439  -1.035   8.791   1.464
 C9   N1 #10     O2 #11     H8        3  10   6  21     0      99.999    -0.654   0.529   0.000  -1.163
 O3   C9 #12     C10 #14    H9        7   3   1   5     0     119.173    -0.596   0.659  -1.407   0.308
 O3   C9 #12     C10 #14    H10       7   3   1   5     0    -118.655    -0.604   0.659  -1.407   0.308
 O3   C9 #12     C10 #14    H11       7   3   1   5     0       0.249     0.967   0.659  -1.407   0.308
 H1   C2 #2      C3 #3      H2        5  37  37   5     0       0.245     0.000   0.000   7.000   0.000
 H3   C5 #5      C6 #6      H4        5  37  37   5     0       0.694     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.8922


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.183    30.025    56.913   -26.888    26.279     0.879

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.841    3.373    5.044   -1.671    0.869  4.193  0.068 
 C5 #5      C2 #2       2.780    4.162    6.076   -1.913    1.980  4.193  0.068 
 C6 #6      C3 #3       2.782    4.134    6.039   -1.905    1.978  4.193  0.068 
 C7 #7      C1 #1       4.333   -0.060    0.032   -0.092    3.748  4.095  0.067 
 C7 #7      C2 #2       3.816   -0.049    0.163   -0.212   -4.086  4.095  0.067 
 C7 #7      C6 #6       3.783   -0.043    0.181   -0.224   -4.121  4.095  0.067 
 O1 #8      C3 #3       3.630   -0.042    0.158   -0.200    5.786  3.916  0.061 
 O1 #8      C5 #5       2.780    1.847    2.962   -1.115    7.526  3.916  0.061 
 O1 #8      C6 #6       4.180   -0.053    0.026   -0.079    6.712  3.916  0.061 
 C8 #9      C2 #2       4.381   -0.057    0.026   -0.083   -0.686  4.075  0.067 
 C8 #9      C3 #3       2.977    1.444    2.458   -1.014   -0.753  4.075  0.067 
 C8 #9      C5 #5       3.852   -0.057    0.136   -0.192   -0.584  4.075  0.067 
 N1 #10     C3 #3       3.761   -0.047    0.175   -0.222    1.387  4.055  0.068 
 N1 #10     C4 #4       4.263   -0.062    0.036   -0.098   -0.939  4.055  0.068 
 N1 #10     C5 #5       3.740   -0.043    0.187   -0.230    1.395  4.055  0.068 
 O2 #11     C2 #2       3.714   -0.053    0.130   -0.183    4.323  3.936  0.063 
 O2 #11     C5 #5       4.129   -0.058    0.034   -0.092    5.191  3.936  0.063 
 O2 #11     C6 #6       2.729    2.456    3.790   -1.333    5.855  3.936  0.063 
 C9 #12     C2 #2       3.039    1.196    2.120   -0.923   -6.882  4.095  0.067 
 C9 #12     C3 #3       4.440   -0.055    0.023   -0.079   -6.312  4.095  0.067 
 C9 #12     C6 #6       3.769   -0.040    0.190   -0.230   -5.566  4.095  0.067 
 O3 #13     C1 #1       2.996    0.724    1.414   -0.690   -5.453  3.916  0.061 
 O3 #13     C2 #2       2.918    1.030    1.846   -0.817    9.565  3.916  0.061 
 O3 #13     C3 #3       4.258   -0.050    0.021   -0.070    6.591  3.916  0.061 
 O3 #13     C6 #6       4.382   -0.044    0.014   -0.058    6.407  3.916  0.061 
 O3 #13     O2 #11      3.557   -0.076    0.068   -0.144   17.142  3.526  0.076 
 C10 #14    C1 #1       3.822   -0.053    0.149   -0.202    0.459  4.075  0.067 
 C10 #14    C2 #2       4.529   -0.050    0.017   -0.067   -0.664  4.075  0.067 
 C10 #14    O2 #11      2.652    2.277    3.595   -1.318   -2.448  3.771  0.068 
 H1 #15     C4 #4       3.390   -0.003    0.099   -0.102    0.936  3.793  0.025 
 H1 #15     C5 #5       3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H1 #15     C6 #6       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H1 #15     N1 #10      2.749    0.314    0.634   -0.320   -1.889  3.563  0.030 
 H1 #15     C9 #12      2.780    0.326    0.637   -0.311   10.016  3.633  0.027 
 H1 #15     O3 #13      2.239    1.666    2.515   -0.849  -12.403  3.280  0.036 
 H2 #16     C1 #1       3.411   -0.006    0.092   -0.098    1.263  3.793  0.025 
 H2 #16     C5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #16     C6 #6       3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H2 #16     C7 #7       2.789    0.311    0.615   -0.304    5.563  3.633  0.027 
 H2 #16     C8 #9       2.639    0.583    1.001   -0.418    1.130  3.599  0.028 
 H2 #16     H1 #15      2.406    0.103    0.272   -0.169    2.282  2.970  0.022 
 H3 #17     C1 #1       3.423   -0.007    0.089   -0.096    1.259  3.793  0.025 
 H3 #17     C2 #2       3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H3 #17     C3 #3       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H3 #17     C7 #7       2.688    0.510    0.895   -0.386    5.769  3.633  0.027 
 H3 #17     O1 #8       2.469    0.537    0.993   -0.455  -11.272  3.280  0.036 
 H4 #18     C2 #2       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H4 #18     C3 #3       3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H4 #18     C4 #4       3.396   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H4 #18     N1 #10      2.693    0.417    0.782   -0.364   -1.927  3.563  0.030 
 H4 #18     O2 #11      2.373    1.005    1.629   -0.624   -8.952  3.325  0.035 
 H4 #18     H3 #17      2.437    0.080    0.236   -0.156    2.254  2.970  0.022 
 H5 #19     C3 #3       2.939    0.243    0.500   -0.257    0.000  3.793  0.025 
 H5 #19     C4 #4       2.857    0.361    0.669   -0.308    0.000  3.793  0.025 
 H5 #19     O1 #8       3.108   -0.031    0.071   -0.103    0.000  3.280  0.036 
 H5 #19     H2 #16      2.439    0.079    0.234   -0.155    0.000  2.970  0.022 
 H6 #20     C3 #3       4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H6 #20     C4 #4       3.489   -0.015    0.070   -0.085    0.000  3.793  0.025 
 H6 #20     O1 #8       2.503    0.446    0.863   -0.417    0.000  3.280  0.036 
 H7 #21     C3 #3       2.981    0.195    0.430   -0.234    0.000  3.793  0.025 
 H7 #21     C4 #4       2.899    0.296    0.576   -0.280    0.000  3.793  0.025 
 H7 #21     O1 #8       3.071   -0.028    0.083   -0.111    0.000  3.280  0.036 
 H7 #21     H2 #16      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H8 #22     C1 #1       2.705    0.208    0.486   -0.278    4.231  3.403  0.031 
 H8 #22     C6 #6       2.933    0.030    0.195   -0.165   -6.678  3.403  0.031 
 H8 #22     C9 #12      2.792    0.058    0.252   -0.194   19.946  3.299  0.033 
 H8 #22     C10 #14     3.013   -0.020    0.094   -0.114    2.645  3.276  0.033 
 H8 #22     H4 #18      2.539   -0.009    0.069   -0.078    7.695  2.792  0.021 
 H9 #23     N1 #10      2.733    0.341    0.672   -0.331    0.000  3.563  0.030 
 H9 #23     O2 #11      2.613    0.281    0.618   -0.337    0.000  3.325  0.035 
 H9 #23     O3 #13      3.081   -0.029    0.080   -0.109    0.000  3.280  0.036 
 H9 #23     H8 #22      2.630   -0.017    0.045   -0.062    0.000  2.792  0.021 
 H10 #24    N1 #10      2.745    0.320    0.643   -0.322    0.000  3.563  0.030 
 H10 #24    O2 #11      2.600    0.304    0.651   -0.348    0.000  3.325  0.035 
 H10 #24    O3 #13      3.078   -0.029    0.081   -0.110    0.000  3.280  0.036 
 H11 #25    N1 #10      3.362   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H11 #25    O3 #13      2.478    0.511    0.956   -0.444    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEMGEJ

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    C1 #3        22    C2 #4         2
 C3 #5         2    C4 #6         1    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10       22    C9 #11       22    C10 #12      41
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5    H9 #18        5    H10 #19       5    H11 #20       5
 H12 #21       5    H13 #22       5    H14 #23       5    H15 #24       5
 H16 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   C1 #3       CR3R   C2 #4       C=C 
 C3 #5       C=C    C4 #6       CR     C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      CR3R   C9 #11      CR3R   C10 #12     CO2M
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC     H9 #18      HC     H10 #19     HC     H11 #20     HC  
 H12 #21     HC     H13 #22     HC     H14 #23     HC     H15 #24     HC  
 H16 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    C1 #3     -0.060    C2 #4     -0.190
 C3 #5     -0.288    C4 #6      0.138    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.095    C8 #10    -0.195    C9 #11    -0.247    C10 #12    0.947
 H4 #13     0.100    H5 #14     0.150    H6 #15     0.150    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000    H10 #19    0.000    H11 #20    0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000    H15 #24    0.100
 H16 #25    0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000    H10 #19    0.000    H11 #20    0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000    H15 #24    0.000
 H16 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     19.89068
 
 Bond Stretching          1.71174
 Angle Bending           11.72305
 Out-of-Plane Bending     0.00550
 Stretch-Bend            -0.68629
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -3.99497
     Total Torsion       -3.99497
 Nonbonded
     vdW Repulsion       33.27098
     vdW Attraction     -22.29271
     Net vdW             10.97827
 Electrostatic            0.15338
 
     RMS gradient =  2.69E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C10 #12       32   41     0      1.271    1.261    0.010     0.071     9.756
 O2 #2      C10 #12       32   41     0      1.271    1.261    0.010     0.070     9.756
 C1 #3      C2 #4         22    2     0      1.467    1.448    0.019     0.120     4.926
 C1 #3      C8 #10        22   22     0      1.504    1.499    0.005     0.007     3.969
 C1 #3      C9 #11        22   22     0      1.527    1.499    0.028     0.211     3.969
 C1 #3      H4 #13        22    5     0      1.088    1.082    0.006     0.011     5.191
 C2 #4      C3 #5          2    2     0      1.342    1.333    0.009     0.059     9.505
 C2 #4      H5 #14         2    5     0      1.091    1.083    0.008     0.025     5.170
 C3 #5      C4 #6          2    1     0      1.503    1.482    0.021     0.143     4.539
 C3 #5      H6 #15         2    5     0      1.090    1.083    0.007     0.019     5.170
 C4 #6      C5 #7          1    1     0      1.529    1.508    0.021     0.133     4.258
 C4 #6      H7 #16         1    5     0      1.098    1.093    0.005     0.010     4.766
 C4 #6      H8 #17         1    5     0      1.097    1.093    0.004     0.007     4.766
 C5 #7      C6 #8          1    1     0      1.533    1.508    0.025     0.189     4.258
 C5 #7      H9 #18         1    5     0      1.098    1.093    0.005     0.010     4.766
 C5 #7      H10 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #8      C7 #9          1    1     0      1.527    1.508    0.019     0.108     4.258
 C6 #8      H11 #20        1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #8      H12 #21        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #9      C8 #10         1   22     0      1.493    1.482    0.011     0.036     4.286
 C7 #9      H13 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #9      H14 #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #10     C9 #11        22   22     0      1.515    1.499    0.016     0.067     3.969
 C8 #10     H15 #24       22    5     0      1.087    1.082    0.005     0.009     5.191
 C9 #11     C10 #12       22   41     0      1.474    1.441    0.033     0.382     5.071
 C9 #11     H16 #25       22    5     0      1.084    1.082    0.002     0.001     5.191

      TOTAL BOND STRAIN ENERGY =     1.7117


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C8     2   22   22    0     123.093    118.260      4.833      0.435      0.880
 C2   C1 #3      C9     2   22   22    0     116.177    118.260     -2.083      0.085      0.880
 C2   C1 #3      H4     2   22    5    0     113.720    115.869     -2.149      0.059      0.573
 C8   C1 #3      C9    22   22   22    3      59.954     60.000     -0.046      0.000      0.171
 C8   C1 #3      H4    22   22    5    0     116.885    117.875     -0.990      0.013      0.583
 C9   C1 #3      H4    22   22    5    0     116.310    117.875     -1.565      0.032      0.583
 C1   C2 #4      C3    22    2    2    0     130.866    126.820      4.046      0.282      0.809
 C1   C2 #4      H5    22    2    5    0     112.829    120.000     -7.171      0.632      0.534
 C3   C2 #4      H5     2    2    5    0     116.303    121.004     -4.701      0.268      0.535
 C2   C3 #5      C4     2    2    1    0     131.435    122.141      9.294      1.190      0.672
 C2   C3 #5      H6     2    2    5    0     115.569    121.004     -5.435      0.360      0.535
 C4   C3 #5      H6     1    2    5    0     112.996    120.108     -7.112      0.519      0.446
 C3   C4 #6      C5     2    1    1    0     120.532    109.445     11.087      1.830      0.736
 C3   C4 #6      H7     2    1    5    0     106.047    110.292     -4.245      0.257      0.632
 C3   C4 #6      H8     2    1    5    0     107.814    110.292     -2.478      0.087      0.632
 C5   C4 #6      H7     1    1    5    0     107.078    110.549     -3.471      0.172      0.636
 C5   C4 #6      H8     1    1    5    0     108.659    110.549     -1.890      0.050      0.636
 H7   C4 #6      H8     5    1    5    0     105.790    108.836     -3.046      0.107      0.516
 C4   C5 #7      C6     1    1    1    0     115.062    109.608      5.454      0.534      0.851
 C4   C5 #7      H9     1    1    5    0     107.518    110.549     -3.031      0.131      0.636
 C4   C5 #7      H10    1    1    5    0     110.705    110.549      0.156      0.000      0.636
 C6   C5 #7      H9     1    1    5    0     106.761    110.549     -3.788      0.205      0.636
 C6   C5 #7      H10    1    1    5    0     110.949    110.549      0.400      0.002      0.636
 H9   C5 #7      H10    5    1    5    0     105.231    108.836     -3.605      0.151      0.516
 C5   C6 #8      C7     1    1    1    0     115.566    109.608      5.958      0.635      0.851
 C5   C6 #8      H11    1    1    5    0     107.667    110.549     -2.882      0.118      0.636
 C5   C6 #8      H12    1    1    5    0     109.471    110.549     -1.078      0.016      0.636
 C7   C6 #8      H11    1    1    5    0     108.715    110.549     -1.834      0.048      0.636
 C7   C6 #8      H12    1    1    5    0     108.780    110.549     -1.769      0.044      0.636
 H11  C6 #8      H12    5    1    5    0     106.238    108.836     -2.598      0.078      0.516
 C6   C7 #9      C8     1    1   22    0     111.264    110.125      1.139      0.028      1.001
 C6   C7 #9      H13    1    1    5    0     110.192    110.549     -0.357      0.002      0.636
 C6   C7 #9      H14    1    1    5    0     108.734    110.549     -1.815      0.047      0.636
 C8   C7 #9      H13   22    1    5    0     111.975    110.380      1.595      0.034      0.618
 C8   C7 #9      H14   22    1    5    0     108.710    110.380     -1.670      0.038      0.618
 H13  C7 #9      H14    5    1    5    0     105.758    108.836     -3.078      0.109      0.516
 C1   C8 #10     C7    22   22    1    0     121.445    118.246      3.199      0.191      0.871
 C1   C8 #10     C9    22   22   22    3      60.777     60.000      0.777      0.002      0.171
 C1   C8 #10     H15   22   22    5    0     117.626    117.875     -0.249      0.001      0.583
 C7   C8 #10     C9     1   22   22    0     120.991    118.246      2.745      0.141      0.871
 C7   C8 #10     H15    1   22    5    0     111.469    111.788     -0.319      0.001      0.604
 C9   C8 #10     H15   22   22    5    0     116.080    117.875     -1.795      0.042      0.583
 C1   C9 #11     C8    22   22   22    3      59.269     60.000     -0.731      0.002      0.171
 C1   C9 #11     C10   22   22   41    0     117.756    118.045     -0.289      0.002      0.886
 C1   C9 #11     H16   22   22    5    0     117.494    117.875     -0.381      0.002      0.583
 C8   C9 #11     C10   22   22   41    0     118.921    118.045      0.876      0.015      0.886
 C8   C9 #11     H16   22   22    5    0     116.457    117.875     -1.418      0.026      0.583
 C10  C9 #11     H16   41   22    5    0     115.445    122.000     -6.555      0.511      0.519
 O1   C10 #12    O2    32   41   32    0     125.159    130.600     -5.441      0.796      1.181
 O1   C10 #12    C9    32   41   22    0     117.522    122.748     -5.226      0.670      1.079
 O2   C10 #12    C9    32   41   22    0     117.314    122.748     -5.434      0.725      1.079

     TOTAL ANGLE STRAIN ENERGY =    11.7231


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #3      C8     2   22   22    0     123.093      4.833      0.019      0.068      0.300
 C8   C1 #3      C2    22   22    2    0     123.093      4.833      0.005      0.018      0.300
 C2   C1 #3      C9     2   22   22    0     116.177     -2.083      0.019     -0.029      0.300
 C9   C1 #3      C2    22   22    2    0     116.177     -2.083      0.028     -0.044      0.300
 C2   C1 #3      H4     2   22    5    0     113.720     -2.149      0.019     -0.030      0.300
 H4   C1 #3      C2     5   22    2    0     113.720     -2.149      0.006     -0.003      0.100
 C8   C1 #3      H4    22   22    5    0     116.885     -0.990      0.005     -0.001      0.108
 H4   C1 #3      C8     5   22   22    0     116.885     -0.990      0.006     -0.002      0.181
 C9   C1 #3      H4    22   22    5    0     116.310     -1.565      0.028     -0.012      0.108
 H4   C1 #3      C9     5   22   22    0     116.310     -1.565      0.006     -0.004      0.181
 C1   C2 #4      C3    22    2    2    0     130.866      4.046      0.019      0.057      0.300
 C3   C2 #4      C1     2    2   22    0     130.866      4.046      0.009      0.029      0.300
 C1   C2 #4      H5    22    2    5    0     112.829     -7.171      0.019     -0.101      0.300
 H5   C2 #4      C1     5    2   22    0     112.829     -7.171      0.008     -0.015      0.100
 C3   C2 #4      H5     2    2    5    0     116.303     -4.701      0.009     -0.023      0.207
 H5   C2 #4      C3     5    2    2    0     116.303     -4.701      0.008     -0.015      0.157
 C2   C3 #5      C4     2    2    1    0     131.435      9.294      0.009      0.045      0.207
 C4   C3 #5      C2     1    2    2    0     131.435      9.294      0.021      0.101      0.203
 C2   C3 #5      H6     2    2    5    0     115.569     -5.435      0.009     -0.027      0.207
 H6   C3 #5      C2     5    2    2    0     115.569     -5.435      0.007     -0.015      0.157
 C4   C3 #5      H6     1    2    5    0     112.996     -7.112      0.021     -0.082      0.215
 H6   C3 #5      C4     5    2    1    0     112.996     -7.112      0.007     -0.016      0.128
 C3   C4 #6      C5     2    1    1    0     120.532     11.087      0.021      0.117      0.197
 C5   C4 #6      C3     1    1    2    0     120.532     11.087      0.021      0.081      0.136
 C3   C4 #6      H7     2    1    5    0     106.047     -4.245      0.021     -0.053      0.234
 H7   C4 #6      C3     5    1    2    0     106.047     -4.245      0.005     -0.005      0.088
 C3   C4 #6      H8     2    1    5    0     107.814     -2.478      0.021     -0.031      0.234
 H8   C4 #6      C3     5    1    2    0     107.814     -2.478      0.004     -0.002      0.088
 C5   C4 #6      H7     1    1    5    0     107.078     -3.471      0.021     -0.042      0.227
 H7   C4 #6      C5     5    1    1    0     107.078     -3.471      0.005     -0.003      0.070
 C5   C4 #6      H8     1    1    5    0     108.659     -1.890      0.021     -0.023      0.227
 H8   C4 #6      C5     5    1    1    0     108.659     -1.890      0.004     -0.001      0.070
 H7   C4 #6      H8     5    1    5    0     105.790     -3.046      0.005     -0.005      0.115
 H8   C4 #6      H7     5    1    5    0     105.790     -3.046      0.004     -0.004      0.115
 C4   C5 #7      C6     1    1    1    0     115.062      5.454      0.021      0.060      0.206
 C6   C5 #7      C4     1    1    1    0     115.062      5.454      0.025      0.072      0.206
 C4   C5 #7      H9     1    1    5    0     107.518     -3.031      0.021     -0.037      0.227
 H9   C5 #7      C4     5    1    1    0     107.518     -3.031      0.005     -0.003      0.070
 C4   C5 #7      H10    1    1    5    0     110.705      0.156      0.021      0.002      0.227
 H10  C5 #7      C4     5    1    1    0     110.705      0.156      0.003      0.000      0.070
 C6   C5 #7      H9     1    1    5    0     106.761     -3.788      0.025     -0.055      0.227
 H9   C5 #7      C6     5    1    1    0     106.761     -3.788      0.005     -0.004      0.070
 C6   C5 #7      H10    1    1    5    0     110.949      0.400      0.025      0.006      0.227
 H10  C5 #7      C6     5    1    1    0     110.949      0.400      0.003      0.000      0.070
 H9   C5 #7      H10    5    1    5    0     105.231     -3.605      0.005     -0.006      0.115
 H10  C5 #7      H9     5    1    5    0     105.231     -3.605      0.003     -0.003      0.115
 C5   C6 #8      C7     1    1    1    0     115.566      5.958      0.025      0.079      0.206
 C7   C6 #8      C5     1    1    1    0     115.566      5.958      0.019      0.059      0.206
 C5   C6 #8      H11    1    1    5    0     107.667     -2.882      0.025     -0.042      0.227
 H11  C6 #8      C5     5    1    1    0     107.667     -2.882      0.005     -0.002      0.070
 C5   C6 #8      H12    1    1    5    0     109.471     -1.078      0.025     -0.016      0.227
 H12  C6 #8      C5     5    1    1    0     109.471     -1.078      0.004     -0.001      0.070
 C7   C6 #8      H11    1    1    5    0     108.715     -1.834      0.019     -0.020      0.227
 H11  C6 #8      C7     5    1    1    0     108.715     -1.834      0.005     -0.002      0.070
 C7   C6 #8      H12    1    1    5    0     108.780     -1.769      0.019     -0.019      0.227
 H12  C6 #8      C7     5    1    1    0     108.780     -1.769      0.004     -0.001      0.070
 H11  C6 #8      H12    5    1    5    0     106.238     -2.598      0.005     -0.004      0.115
 H12  C6 #8      H11    5    1    5    0     106.238     -2.598      0.004     -0.003      0.115
 C6   C7 #9      C8     1    1   22    0     111.264      1.139      0.019      0.016      0.300
 C8   C7 #9      C6    22    1    1    0     111.264      1.139      0.011      0.009      0.300
 C6   C7 #9      H13    1    1    5    0     110.192     -0.357      0.019     -0.004      0.227
 H13  C7 #9      C6     5    1    1    0     110.192     -0.357      0.003      0.000      0.070
 C6   C7 #9      H14    1    1    5    0     108.734     -1.815      0.019     -0.020      0.227
 H14  C7 #9      C6     5    1    1    0     108.734     -1.815      0.004     -0.001      0.070
 C8   C7 #9      H13   22    1    5    0     111.975      1.595      0.011      0.012      0.267
 H13  C7 #9      C8     5    1   22    0     111.975      1.595      0.003      0.001      0.055
 C8   C7 #9      H14   22    1    5    0     108.710     -1.670      0.011     -0.012      0.267
 H14  C7 #9      C8     5    1   22    0     108.710     -1.670      0.004     -0.001      0.055
 H13  C7 #9      H14    5    1    5    0     105.758     -3.078      0.003     -0.003      0.115
 H14  C7 #9      H13    5    1    5    0     105.758     -3.078      0.004     -0.003      0.115
 C1   C8 #10     C7    22   22    1    0     121.445      3.199      0.005      0.002      0.039
 C7   C8 #10     C1     1   22   22    0     121.445      3.199      0.011      0.017      0.199
 C1   C8 #10     H15   22   22    5    0     117.626     -0.249      0.005      0.000      0.108
 H15  C8 #10     C1     5   22   22    0     117.626     -0.249      0.005     -0.001      0.181
 C7   C8 #10     C9     1   22   22    0     120.991      2.745      0.011      0.015      0.199
 C9   C8 #10     C7    22   22    1    0     120.991      2.745      0.016      0.004      0.039
 C7   C8 #10     H15    1   22    5    0     111.469     -0.319      0.011     -0.001      0.067
 H15  C8 #10     C7     5   22    1    0     111.469     -0.319      0.005     -0.001      0.174
 C9   C8 #10     H15   22   22    5    0     116.080     -1.795      0.016     -0.008      0.108
 H15  C8 #10     C9     5   22   22    0     116.080     -1.795      0.005     -0.004      0.181
 C1   C9 #11     C10   22   22   41    0     117.756     -0.289      0.028     -0.006      0.300
 C10  C9 #11     C1    41   22   22    0     117.756     -0.289      0.033     -0.007      0.300
 C1   C9 #11     H16   22   22    5    0     117.494     -0.381      0.028     -0.003      0.108
 H16  C9 #11     C1     5   22   22    0     117.494     -0.381      0.002      0.000      0.181
 C8   C9 #11     C10   22   22   41    0     118.921      0.876      0.016      0.010      0.300
 C10  C9 #11     C8    41   22   22    0     118.921      0.876      0.033      0.022      0.300
 C8   C9 #11     H16   22   22    5    0     116.457     -1.418      0.016     -0.006      0.108
 H16  C9 #11     C8     5   22   22    0     116.457     -1.418      0.002     -0.001      0.181
 C10  C9 #11     H16   41   22    5    0     115.445     -6.555      0.033     -0.165      0.300
 H16  C9 #11     C10    5   22   41    0     115.445     -6.555      0.002     -0.003      0.100
 O1   C10 #12    O2    32   41   32    0     125.159     -5.441      0.010     -0.091      0.652
 O2   C10 #12    O1    32   41   32    0     125.159     -5.441      0.010     -0.090      0.652
 O1   C10 #12    C9    32   41   22    0     117.522     -5.226      0.010     -0.040      0.300
 C9   C10 #12    O1    22   41   32    0     117.522     -5.226      0.033     -0.132      0.300
 O2   C10 #12    C9    32   41   22    0     117.314     -5.434      0.010     -0.041      0.300
 C9   C10 #12    O2    22   41   32    0     117.314     -5.434      0.033     -0.137      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6863


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   H5 #14        22  2  2  5         0.538       0.000      0.020
 C1   C2   H5   C3 #5         22  2  5  2        -0.441       0.000      0.020
 C3   C2   H5   C1 #3          2  2  5 22         0.454       0.000      0.020
 C2   C3   C4   H6 #15         2  2  1  5         0.076       0.000      0.013
 C2   C3   H6   C4 #6          2  2  5  1        -0.063       0.000      0.013
 C4   C3   H6   C2 #4          1  2  5  2         0.062       0.000      0.013
 O1   C10  O2   C9 #11        32 41 32 22         0.699       0.002      0.180
 O1   C10  C9   O2 #2         32 41 22 32        -0.644       0.002      0.180
 O2   C10  C9   O1 #1         32 41 22 32         0.643       0.002      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0055


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C10 #12    C9 #11     C1       32  41  22  22     0    -121.983     0.000   0.000   0.000   0.000
 O1   C10 #12    C9 #11     C8       32  41  22  22     0     -53.635     0.000   0.000   0.000   0.000
 O1   C10 #12    C9 #11     H16      32  41  22   5     0      92.112     0.000   0.000   0.000   0.000
 O2   C10 #12    C9 #11     C1       32  41  22  22     0      58.742     0.000   0.000   0.000   0.000
 O2   C10 #12    C9 #11     C8       32  41  22  22     0     127.090     0.000   0.000   0.000   0.000
 O2   C10 #12    C9 #11     H16      32  41  22   5     0     -87.163     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C4       22   2   2   1     0       0.108     0.000   0.000  12.000   0.000
 C1   C2 #4      C3 #5      H6       22   2   2   5     0    -179.808     0.000   0.000  12.000   0.000
 C1   C8 #10     C7 #9      C6       22  22   1   1     0      84.594     0.085   0.000   0.000   0.236
 C1   C8 #10     C7 #9      H13      22  22   1   5     0     -39.215     0.063   0.000   0.000   0.236
 C1   C8 #10     C7 #9      H14      22  22   1   5     0    -155.692     0.083   0.000   0.000   0.236
 C1   C8 #10     C9 #11     C10      22  22  22  41     0    -106.889     0.209   0.000   0.000   0.236
 C1   C8 #10     C9 #11     H16      22  22  22   5     0     107.701     0.212   0.000   0.000   0.236
 C1   C9 #11     C8 #10     C7       22  22  22   1     0    -111.179     0.224   0.000   0.000   0.236
 C1   C9 #11     C8 #10     H15      22  22  22   5     0     108.526     0.215   0.000   0.000   0.236
 C2   C1 #3      C8 #10     C7        2  22  22   1     0       7.080     0.228   0.000   0.000   0.236
 C2   C1 #3      C8 #10     C9        2  22  22  22     0    -103.376     0.194   0.000   0.000   0.236
 C2   C1 #3      C8 #10     H15       2  22  22   5     0     150.615     0.114   0.000   0.000   0.236
 C2   C1 #3      C9 #11     C8        2  22  22  22     0     114.741     0.232   0.000   0.000   0.236
 C2   C1 #3      C9 #11     C10       2  22  22  41     0    -136.420     0.195   0.000   0.000   0.236
 C2   C1 #3      C9 #11     H16       2  22  22   5     0       8.785     0.224   0.000   0.000   0.236
 C2   C3 #5      C4 #6      C5        2   2   1   1     0      -0.134    -1.124  -0.494   0.274  -0.630
 C2   C3 #5      C4 #6      H7        2   2   1   5     0    -121.764    -0.712   0.501  -0.410  -0.535
 C2   C3 #5      C4 #6      H8        2   2   1   5     0     125.292    -0.692   0.501  -0.410  -0.535
 C3   C2 #4      C1 #3      C8        2   2  22  22     0     -52.753     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #3      C9        2   2  22  22     0    -122.536     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #3      H4        2   2  22   5     0      98.400     0.000   0.000   0.000   0.000
 C3   C4 #6      C5 #7      C6        2   1   1   1     0      77.959     0.361  -0.295   0.438   0.584
 C3   C4 #6      C5 #7      H9        2   1   1   5     0    -163.263    -0.001   0.321  -0.411   0.144
 C3   C4 #6      C5 #7      H10       2   1   1   5     0     -48.819     0.045   0.321  -0.411   0.144
 C4   C3 #5      C2 #4      H5        1   2   2   5     0     179.509     0.001   0.000  12.000   0.000
 C4   C5 #7      C6 #8      C7        1   1   1   1     0     -60.089     0.589   0.103   0.681   0.332
 C4   C5 #7      C6 #8      H11       1   1   1   5     0     178.198     0.000   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      H12       1   1   1   5     0      63.118    -0.035   0.639  -0.630   0.264
 C5   C4 #6      C3 #5      H6        1   1   2   5     0     179.783     0.000   0.075   0.000   0.358
 C5   C6 #8      C7 #9      C8        1   1   1  22     0     -50.928     0.017   0.000   0.000   0.300
 C5   C6 #8      C7 #9      H13       1   1   1   5     0      73.888    -0.140   0.639  -0.630   0.264
 C5   C6 #8      C7 #9      H14       1   1   1   5     0    -170.627     0.003   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      H7        1   1   1   5     0    -160.914     0.011   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      H8        1   1   1   5     0     -47.073     0.228   0.639  -0.630   0.264
 C6   C7 #9      C8 #10     C9        1   1  22  22     0     157.120     0.075   0.000   0.000   0.236
 C6   C7 #9      C8 #10     H15       1   1  22   5     0     -60.946     0.000   0.000   0.000   0.236
 C7   C6 #8      C5 #7      H9        1   1   1   5     0    -179.289     0.000   0.639  -0.630   0.264
 C7   C6 #8      C5 #7      H10       1   1   1   5     0      66.564    -0.076   0.639  -0.630   0.264
 C7   C8 #10     C1 #3      C9        1  22  22  22     0     110.456     0.222   0.000   0.000   0.236
 C7   C8 #10     C1 #3      H4        1  22  22   5     0    -143.234     0.159   0.000   0.000   0.236
 C7   C8 #10     C9 #11     C10       1  22  22  41     0     141.932     0.166   0.000   0.000   0.236
 C7   C8 #10     C9 #11     H16       1  22  22   5     0      -3.478     0.234   0.000   0.000   0.236
 C8   C1 #3      C2 #4      H5       22  22   2   5     0     127.830     0.000   0.000   0.000   0.000
 C8   C1 #3      C9 #11     C10      22  22  22  41     0     108.839     0.216   0.000   0.000   0.236
 C8   C1 #3      C9 #11     H16      22  22  22   5     0    -105.957     0.206   0.000   0.000   0.236
 C8   C7 #9      C6 #8      H11      22   1   1   5     0      70.222     0.021   0.000   0.000   0.300
 C8   C7 #9      C6 #8      H12      22   1   1   5     0    -174.499     0.006   0.000   0.000   0.300
 C8   C9 #11     C1 #3      H4       22  22  22   5     0    -107.264     0.211   0.000   0.000   0.236
 C9   C1 #3      C2 #4      H5       22  22   2   5     0      58.047     0.000   0.000   0.000   0.000
 C9   C1 #3      C8 #10     H15      22  22  22   5     0    -106.009     0.206   0.000   0.000   0.236
 C9   C8 #10     C1 #3      H4       22  22  22   5     0     106.310     0.207   0.000   0.000   0.236
 C9   C8 #10     C7 #9      H13      22  22   1   5     0      33.311     0.098   0.000   0.000   0.236
 C9   C8 #10     C7 #9      H14      22  22   1   5     0     -83.166     0.077   0.000   0.000   0.236
 C10  C9 #11     C1 #3      H4       41  22  22   5     0       1.575     0.236   0.000   0.000   0.236
 C10  C9 #11     C8 #10     H15      41  22  22   5     0       1.638     0.236   0.000   0.000   0.236
 H4   C1 #3      C2 #4      H5        5  22   2   5     0     -81.017     0.000   0.000   0.000   0.000
 H4   C1 #3      C8 #10     H15       5  22  22   5     0       0.301     0.236   0.000   0.000   0.236
 H4   C1 #3      C9 #11     H16       5  22  22   5     0     146.780     0.138   0.000   0.000   0.236
 H5   C2 #4      C3 #5      H6        5   2   2   5     0      -0.407     0.001   0.000  12.000   0.000
 H6   C3 #5      C4 #6      H7        5   2   1   5     0      58.154    -0.564  -0.523  -0.228   0.208
 H6   C3 #5      C4 #6      H8        5   2   1   5     0     -54.791    -0.561  -0.523  -0.228   0.208
 H7   C4 #6      C5 #7      H9        5   1   1   5     0     -42.136    -0.313   0.284  -1.386   0.314
 H7   C4 #6      C5 #7      H10       5   1   1   5     0      72.308    -1.041   0.284  -1.386   0.314
 H8   C4 #6      C5 #7      H9        5   1   1   5     0      71.705    -1.034   0.284  -1.386   0.314
 H8   C4 #6      C5 #7      H10       5   1   1   5     0    -173.850    -0.007   0.284  -1.386   0.314
 H9   C5 #7      C6 #8      H11       5   1   1   5     0      58.998    -0.803   0.284  -1.386   0.314
 H9   C5 #7      C6 #8      H12       5   1   1   5     0     -56.082    -0.730   0.284  -1.386   0.314
 H10  C5 #7      C6 #8      H11       5   1   1   5     0     -55.149    -0.705   0.284  -1.386   0.314
 H10  C5 #7      C6 #8      H12       5   1   1   5     0    -170.229    -0.018   0.284  -1.386   0.314
 H11  C6 #8      C7 #9      H13       5   1   1   5     0    -164.962    -0.042   0.284  -1.386   0.314
 H11  C6 #8      C7 #9      H14       5   1   1   5     0     -49.477    -0.543   0.284  -1.386   0.314
 H12  C6 #8      C7 #9      H13       5   1   1   5     0     -49.682    -0.550   0.284  -1.386   0.314
 H12  C6 #8      C7 #9      H14       5   1   1   5     0      65.802    -0.946   0.284  -1.386   0.314
 H13  C7 #9      C8 #10     H15       5   1  22   5     0     175.245     0.004   0.000   0.000   0.236
 H14  C7 #9      C8 #10     H15       5   1  22   5     0      58.768     0.000   0.000   0.000   0.236
 H15  C8 #10     C9 #11     H16       5  22  22   5     0    -143.772     0.156   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    -3.9950


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.132    10.978    33.271   -22.293     0.153     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      O1 #1       3.521   -0.042    0.191   -0.233    3.766  3.823  0.068 
 C1 #3      O2 #2       3.031    0.473    1.089   -0.616    4.366  3.823  0.068 
 C2 #4      O2 #2       4.015   -0.064    0.053   -0.117   13.968  3.955  0.064 
 C4 #6      C1 #3       3.297    0.184    0.630   -0.447   -0.617  3.961  0.068 
 C5 #7      C1 #3       3.184    0.370    0.929   -0.559    0.000  3.961  0.068 
 C5 #7      C2 #4       3.184    0.581    1.240   -0.659    0.000  4.075  0.067 
 C6 #8      C1 #3       3.368    0.105    0.494   -0.389    0.000  3.961  0.068 
 C6 #8      C2 #4       3.665   -0.016    0.250   -0.266    0.000  4.075  0.067 
 C6 #8      C3 #5       3.393    0.178    0.616   -0.437    0.000  4.075  0.067 
 C7 #9      O1 #1       4.136   -0.056    0.023   -0.078   -6.782  3.795  0.069 
 C7 #9      C2 #4       3.088    0.903    1.706   -0.802   -1.433  4.075  0.067 
 C7 #9      C3 #5       3.285    0.346    0.885   -0.539   -2.726  4.075  0.067 
 C7 #9      C4 #6       3.159    0.383    0.950   -0.567    1.019  3.938  0.068 
 C8 #10     O1 #1       3.011    0.526    1.169   -0.643   14.281  3.823  0.068 
 C8 #10     O2 #2       3.553   -0.049    0.171   -0.220   12.131  3.823  0.068 
 C8 #10     C3 #5       3.331    0.294    0.806   -0.512    4.140  4.095  0.067 
 C8 #10     C4 #6       3.582   -0.023    0.238   -0.261   -2.464  3.961  0.068 
 C8 #10     C5 #7       2.980    1.015    1.872   -0.857    0.000  3.961  0.068 
 C9 #11     C3 #5       3.677   -0.014    0.256   -0.270    4.757  4.095  0.067 
 C9 #11     C4 #6       4.447   -0.048    0.015   -0.063   -2.521  3.961  0.068 
 C9 #11     C5 #7       4.245   -0.058    0.028   -0.086    0.000  3.961  0.068 
 C9 #11     C6 #8       3.887   -0.067    0.086   -0.153    0.000  3.961  0.068 
 C10 #12    C2 #4       3.756   -0.038    0.198   -0.235  -11.774  4.095  0.067 
 C10 #12    C7 #9       3.858   -0.066    0.095   -0.161    5.734  3.961  0.068 
 H4 #13     O1 #1       3.664   -0.028    0.012   -0.040   -8.047  3.368  0.034 
 H4 #13     O2 #2       2.869    0.050    0.245   -0.195  -10.237  3.368  0.034 
 H4 #13     C3 #5       3.172    0.060    0.217   -0.157   -2.228  3.793  0.025 
 H4 #13     C4 #6       3.829   -0.025    0.013   -0.037    1.183  3.599  0.028 
 H4 #13     C5 #7       3.587   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H4 #13     C7 #9       3.499   -0.027    0.040   -0.068    0.667  3.599  0.028 
 H4 #13     C10 #12     2.716    0.446    0.807   -0.361    8.527  3.633  0.027 
 H5 #14     C4 #6       3.520   -0.028    0.037   -0.065    1.446  3.599  0.028 
 H5 #14     C8 #10      3.392   -0.021    0.065   -0.086   -2.117  3.633  0.027 
 H5 #14     C9 #11      2.829    0.252    0.530   -0.278   -3.205  3.633  0.027 
 H5 #14     C10 #12     3.857   -0.024    0.013   -0.037   12.072  3.633  0.027 
 H5 #14     H4 #13      2.666   -0.004    0.083   -0.087    1.375  2.970  0.022 
 H6 #15     C1 #3       3.474   -0.025    0.048   -0.074   -0.636  3.633  0.027 
 H6 #15     C5 #7       3.565   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H6 #15     H5 #14      2.296    0.220    0.449   -0.229    2.388  2.970  0.022 
 H7 #16     C2 #4       3.242    0.032    0.169   -0.136    0.000  3.793  0.025 
 H7 #16     C6 #8       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H7 #16     H6 #15      2.447    0.073    0.225   -0.152    0.000  2.970  0.022 
 H8 #17     C2 #4       3.280    0.021    0.147   -0.127    0.000  3.793  0.025 
 H8 #17     C6 #8       2.728    0.379    0.716   -0.338    0.000  3.599  0.028 
 H8 #17     C7 #9       3.327   -0.018    0.075   -0.094    0.000  3.599  0.028 
 H8 #17     H6 #15      2.454    0.069    0.218   -0.149    0.000  2.970  0.022 
 H9 #18     C3 #5       3.501   -0.016    0.067   -0.083    0.000  3.793  0.025 
 H9 #18     C7 #9       3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H9 #18     H7 #16      2.309    0.203    0.424   -0.221    0.000  2.970  0.022 
 H9 #18     H8 #17      2.527    0.033    0.156   -0.124    0.000  2.970  0.022 
 H10 #19    C1 #3       2.741    0.395    0.736   -0.340    0.000  3.633  0.027 
 H10 #19    C2 #4       3.054    0.131    0.331   -0.201    0.000  3.793  0.025 
 H10 #19    C3 #5       2.857    0.361    0.669   -0.308    0.000  3.793  0.025 
 H10 #19    C7 #9       2.916    0.133    0.353   -0.220    0.000  3.599  0.028 
 H10 #19    C8 #10      2.739    0.398    0.740   -0.342    0.000  3.633  0.027 
 H10 #19    H4 #13      2.836   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H10 #19    H7 #16      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H10 #19    H8 #17      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #20    C1 #3       3.886   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H11 #20    C4 #6       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H11 #20    C8 #10      2.810    0.279    0.569   -0.290    0.000  3.633  0.027 
 H11 #20    H9 #18      2.415    0.095    0.260   -0.165    0.000  2.970  0.022 
 H11 #20    H10 #19     2.453    0.069    0.219   -0.149    0.000  2.970  0.022 
 H12 #21    C3 #5       3.829   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H12 #21    C4 #6       2.860    0.187    0.436   -0.249    0.000  3.599  0.028 
 H12 #21    C8 #10      3.428   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H12 #21    H8 #17      2.570    0.018    0.128   -0.111    0.000  2.970  0.022 
 H12 #21    H9 #18      2.423    0.089    0.251   -0.162    0.000  2.970  0.022 
 H12 #21    H10 #19     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #22    C1 #3       2.807    0.283    0.575   -0.292    0.000  3.633  0.027 
 H13 #22    C2 #4       2.793    0.484    0.840   -0.356    0.000  3.793  0.025 
 H13 #22    C3 #5       2.860    0.356    0.662   -0.306    0.000  3.793  0.025 
 H13 #22    C4 #6       2.985    0.082    0.272   -0.189    0.000  3.599  0.028 
 H13 #22    C5 #7       2.962    0.098    0.297   -0.199    0.000  3.599  0.028 
 H13 #22    C9 #11      2.777    0.331    0.644   -0.313    0.000  3.633  0.027 
 H13 #22    H8 #17      2.934   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H13 #22    H11 #20     3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H13 #22    H12 #21     2.420    0.092    0.255   -0.163    0.000  2.970  0.022 
 H14 #23    C1 #3       3.474   -0.025    0.048   -0.074    0.000  3.633  0.027 
 H14 #23    C5 #7       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H14 #23    C9 #11      3.055    0.058    0.228   -0.169    0.000  3.633  0.027 
 H14 #23    H11 #20     2.395    0.111    0.286   -0.174    0.000  2.970  0.022 
 H14 #23    H12 #21     2.501    0.044    0.175   -0.132    0.000  2.970  0.022 
 H15 #24    O1 #1       2.808    0.090    0.315   -0.225  -10.458  3.368  0.034 
 H15 #24    C2 #4       3.520   -0.017    0.063   -0.080   -1.326  3.793  0.025 
 H15 #24    C5 #7       3.289   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H15 #24    C6 #8       2.761    0.320    0.632   -0.312    0.000  3.599  0.028 
 H15 #24    C10 #12     2.724    0.430    0.784   -0.354    8.503  3.633  0.027 
 H15 #24    H4 #13      2.500    0.044    0.177   -0.132    0.977  2.970  0.022 
 H15 #24    H10 #19     2.843   -0.020    0.038   -0.057    0.000  2.970  0.022 
 H15 #24    H11 #20     2.640    0.000    0.093   -0.093    0.000  2.970  0.022 
 H15 #24    H13 #22     3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #24    H14 #23     2.458    0.067    0.214   -0.148    0.000  2.970  0.022 
 H16 #25    O1 #1       2.949    0.014    0.178   -0.164   -7.473  3.368  0.034 
 H16 #25    O2 #2       2.914    0.028    0.205   -0.177   -7.562  3.368  0.034 
 H16 #25    C2 #4       2.703    0.712    1.150   -0.438   -1.719  3.793  0.025 
 H16 #25    C3 #5       3.735   -0.024    0.030   -0.054   -2.528  3.793  0.025 
 H16 #25    C7 #9       2.784    0.284    0.581   -0.296    0.835  3.599  0.028 
 H16 #25    H4 #13      3.121   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H16 #25    H5 #14      2.765   -0.016    0.053   -0.069    1.770  2.970  0.022 
 H16 #25    H13 #22     2.553    0.023    0.138   -0.115    0.000  2.970  0.022 
 H16 #25    H14 #23     3.118   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H16 #25    H15 #24     3.090   -0.020    0.013   -0.033    0.793  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FENCOQ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2        32    O3 #3         6    N1 #4        82
 N2 #5        65    N3 #6         9    C1 #7        64    C2 #8        64
 C3 #9         1    C4 #10        3    C5 #11        1    H1 #12       21
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H3A #17       5    H5A #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       OXN    O3 #3       -O-    N1 #4       N5AX
 N2 #5       N5A    N3 #6       N=C    C1 #7       C5B    C2 #8       C5B 
 C3 #9       CR     C4 #10      C=N    C5 #11      CR     H1 #12      HO  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H3A #17     HC     H5A #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.117    O2 #2     -0.633    O3 #3     -0.337    N1 #4      0.953
 N2 #5     -0.410    N3 #6     -0.513    C1 #7     -0.263    C2 #8      0.203
 C3 #9      0.181    C4 #10     0.475    C5 #11     0.061    H1 #12     0.400
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H3A #17    0.000    H5A #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H3A #17    0.000    H5A #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.71703
 
 Bond Stretching          0.83917
 Angle Bending            4.08740
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24465
 Bond Torsion
     Rotatable Bonds      2.38872
     Ring Bonds           0.00000
     Total Torsion        2.38872
 Nonbonded
     vdW Repulsion       21.84898
     vdW Attraction     -12.87418
     Net vdW              8.97480
 Electrostatic           25.18229
 
     RMS gradient =  2.86E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #4         59   82     0      1.430    1.431   -0.001     0.000     3.855
 O1 #1      N2 #5         59   65     0      1.389    1.388    0.001     0.000     4.756
 O2 #2      N1 #4         32   82     0      1.251    1.252   -0.001     0.001     8.594
 O3 #3      N3 #6          6    9     0      1.401    1.395    0.006     0.011     4.491
 O3 #3      H1 #12         6   21     0      0.976    0.972    0.004     0.009     7.794
 N1 #4      C1 #7         82   64     0      1.333    1.346   -0.013     0.085     6.794
 N2 #5      C2 #8         65   64     0      1.341    1.335    0.006     0.021     8.258
 N3 #6      C4 #10         9    3     0      1.304    1.290    0.014     0.137    10.077
 C1 #7      C2 #8         64   64     0      1.419    1.418    0.001     0.000     4.313
 C1 #7      C3 #9         64    1     0      1.470    1.469    0.001     0.000     4.518
 C2 #8      C4 #10        64    3     1      1.466    1.431    0.035     0.431     5.288
 C3 #9      H2 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #9      H3 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #9      H3A #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #10     C5 #11         3    1     0      1.514    1.492    0.022     0.137     4.190
 C5 #11     H4 #15         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C5 #11     H5 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #11     H5A #18        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.8392


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    82   59   65    0     107.712    103.624      4.088      0.663      1.864
 N3   O3 #3      H1     9    6   21    0     102.770    101.592      1.178      0.034      1.115
 O1   N1 #4      O2    59   82   32    0     116.787    114.660      2.127      0.163      1.666
 O1   N1 #4      C1    59   82   64    0     107.938    105.660      2.278      0.175      1.563
 O2   N1 #4      C1    32   82   64    0     135.275    131.706      3.569      0.293      1.075
 O1   N2 #5      C2    59   65   64    0     106.957    103.452      3.505      0.470      1.788
 O3   N3 #6      C4     6    9    3    0     111.668    106.872      4.796      0.769      1.579
 N1   C1 #7      C2    82   64   64    0     107.236    108.553     -1.317      0.046      1.210
 N1   C1 #7      C3    82   64    1    0     120.504    117.414      3.090      0.207      1.013
 C2   C1 #7      C3    64   64    1    0     132.260    128.061      4.199      0.287      0.766
 N2   C2 #8      C1    65   64   64    0     110.157    113.570     -3.413      0.239      0.916
 N2   C2 #8      C4    65   64    3    1     120.880    120.954     -0.074      0.000      0.973
 C1   C2 #8      C4    64   64    3    1     128.962    128.286      0.676      0.008      0.774
 C1   C3 #9      H2    64    1    5    0     112.544    110.457      2.087      0.059      0.622
 C1   C3 #9      H3    64    1    5    0     110.503    110.457      0.046      0.000      0.622
 C1   C3 #9      H3A   64    1    5    0     110.503    110.457      0.046      0.000      0.622
 H2   C3 #9      H3     5    1    5    0     107.390    108.836     -1.446      0.024      0.516
 H2   C3 #9      H3A    5    1    5    0     107.390    108.836     -1.446      0.024      0.516
 H3   C3 #9      H3A    5    1    5    0     108.345    108.836     -0.491      0.003      0.516
 N3   C4 #10     C2     9    3   64    1     116.350    117.060     -0.710      0.012      1.053
 N3   C4 #10     C5     9    3    1    0     122.948    119.788      3.160      0.209      0.978
 C2   C4 #10     C5    64    3    1    1     120.701    118.253      2.448      0.115      0.887
 C4   C5 #11     H4     3    1    5    0     112.687    108.385      4.302      0.256      0.650
 C4   C5 #11     H5     3    1    5    0     109.300    108.385      0.915      0.012      0.650
 C4   C5 #11     H5A    3    1    5    0     109.300    108.385      0.915      0.012      0.650
 H4   C5 #11     H5     5    1    5    0     108.260    108.836     -0.576      0.004      0.516
 H4   C5 #11     H5A    5    1    5    0     108.260    108.836     -0.576      0.004      0.516
 H5   C5 #11     H5A    5    1    5    0     108.965    108.836      0.129      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.0874


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    82   59   65    0     107.712      4.088     -0.001     -0.003      0.300
 N2   O1 #1      N1    65   59   82    0     107.712      4.088      0.001      0.002      0.300
 N3   O3 #3      H1     9    6   21    0     102.770      1.178      0.006      0.005      0.300
 H1   O3 #3      N3    21    6    9    0     102.770      1.178      0.004      0.001      0.100
 O1   N1 #4      O2    59   82   32    0     116.787      2.127     -0.001     -0.002      0.300
 O2   N1 #4      O1    32   82   59    0     116.787      2.127     -0.001     -0.002      0.300
 O1   N1 #4      C1    59   82   64    0     107.938      2.278     -0.001     -0.002      0.300
 C1   N1 #4      O1    64   82   59    0     107.938      2.278     -0.013     -0.022      0.300
 O2   N1 #4      C1    32   82   64    0     135.275      3.569     -0.001     -0.004      0.300
 C1   N1 #4      O2    64   82   32    0     135.275      3.569     -0.013     -0.035      0.300
 O1   N2 #5      C2    59   65   64    0     106.957      3.505      0.001      0.007      1.177
 C2   N2 #5      O1    64   65   59    0     106.957      3.505      0.006      0.031      0.594
 O3   N3 #6      C4     6    9    3    0     111.668      4.796      0.006      0.021      0.300
 C4   N3 #6      O3     3    9    6    0     111.668      4.796      0.014      0.050      0.300
 N1   C1 #7      C2    82   64   64    0     107.236     -1.317     -0.013      0.013      0.300
 C2   C1 #7      N1    64   64   82    0     107.236     -1.317      0.001     -0.001      0.300
 N1   C1 #7      C3    82   64    1    0     120.504      3.090     -0.013     -0.030      0.300
 C3   C1 #7      N1     1   64   82    0     120.504      3.090      0.001      0.002      0.300
 C2   C1 #7      C3    64   64    1    0     132.260      4.199      0.001      0.003      0.300
 C3   C1 #7      C2     1   64   64    0     132.260      4.199      0.001      0.002      0.300
 N2   C2 #8      C1    65   64   64    0     110.157     -3.413      0.006     -0.021      0.403
 C1   C2 #8      N2    64   64   65    0     110.157     -3.413      0.001     -0.001      0.079
 N2   C2 #8      C4    65   64    3    1     120.880     -0.074      0.006      0.000      0.300
 C4   C2 #8      N2     3   64   65    1     120.880     -0.074      0.035     -0.002      0.300
 C1   C2 #8      C4    64   64    3    1     128.962      0.676      0.001      0.001      0.300
 C4   C2 #8      C1     3   64   64    1     128.962      0.676      0.035      0.018      0.300
 C1   C3 #9      H2    64    1    5    0     112.544      2.087      0.001      0.001      0.300
 H2   C3 #9      C1     5    1   64    0     112.544      2.087      0.002      0.001      0.100
 C1   C3 #9      H3    64    1    5    0     110.503      0.046      0.001      0.000      0.300
 H3   C3 #9      C1     5    1   64    0     110.503      0.046      0.002      0.000      0.100
 C1   C3 #9      H3A   64    1    5    0     110.503      0.046      0.001      0.000      0.300
 H3A  C3 #9      C1     5    1   64    0     110.503      0.046      0.002      0.000      0.100
 H2   C3 #9      H3     5    1    5    0     107.390     -1.446      0.002     -0.001      0.115
 H3   C3 #9      H2     5    1    5    0     107.390     -1.446      0.002     -0.001      0.115
 H2   C3 #9      H3A    5    1    5    0     107.390     -1.446      0.002     -0.001      0.115
 H3A  C3 #9      H2     5    1    5    0     107.390     -1.446      0.002     -0.001      0.115
 H3   C3 #9      H3A    5    1    5    0     108.345     -0.491      0.002      0.000      0.115
 H3A  C3 #9      H3     5    1    5    0     108.345     -0.491      0.002      0.000      0.115
 N3   C4 #10     C2     9    3   64    2     116.350     -0.710      0.014     -0.007      0.300
 C2   C4 #10     N3    64    3    9    2     116.350     -0.710      0.035     -0.019      0.300
 N3   C4 #10     C5     9    3    1    0     122.948      3.160      0.014      0.033      0.300
 C5   C4 #10     N3     1    3    9    0     122.948      3.160      0.022      0.052      0.300
 C2   C4 #10     C5    64    3    1    2     120.701      2.448      0.035      0.064      0.300
 C5   C4 #10     C2     1    3   64    2     120.701      2.448      0.022      0.040      0.300
 C4   C5 #11     H4     3    1    5    0     112.687      4.302      0.022      0.037      0.157
 H4   C5 #11     C4     5    1    3    0     112.687      4.302     -0.001     -0.002      0.115
 C4   C5 #11     H5     3    1    5    0     109.300      0.915      0.022      0.008      0.157
 H5   C5 #11     C4     5    1    3    0     109.300      0.915      0.001      0.000      0.115
 C4   C5 #11     H5A    3    1    5    0     109.300      0.915      0.022      0.008      0.157
 H5A  C5 #11     C4     5    1    3    0     109.300      0.915      0.001      0.000      0.115
 H4   C5 #11     H5     5    1    5    0     108.260     -0.576     -0.001      0.000      0.115
 H5   C5 #11     H4     5    1    5    0     108.260     -0.576      0.001      0.000      0.115
 H4   C5 #11     H5A    5    1    5    0     108.260     -0.576     -0.001      0.000      0.115
 H5A  C5 #11     H4     5    1    5    0     108.260     -0.576      0.001      0.000      0.115
 H5   C5 #11     H5A    5    1    5    0     108.965      0.129      0.001      0.000      0.115
 H5A  C5 #11     H5     5    1    5    0     108.965      0.129      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2446


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C1 #7         59 82 32 64         0.000       0.000      0.000
 O1   N1   C1   O2 #2         59 82 64 32         0.000       0.000      0.000
 O2   N1   C1   O1 #1         32 82 64 59         0.000       0.000      0.000
 N1   C1   C2   C3 #9         82 64 64  1         0.000       0.000      0.040
 N1   C1   C3   C2 #8         82 64  1 64         0.000       0.000      0.040
 C2   C1   C3   N1 #4         64 64  1 82         0.000       0.000      0.040
 N2   C2   C1   C4 #10        65 64 64  3         0.000       0.000      0.040
 N2   C2   C4   C1 #7         65 64  3 64         0.000       0.000      0.040
 C1   C2   C4   N2 #5         64 64  3 65         0.000       0.000      0.040
 N3   C4   C2   C5 #11         9  3 64  1         0.000       0.000      0.130
 N3   C4   C5   C2 #8          9  3  1 64         0.000       0.000      0.130
 C2   C4   C5   N3 #6         64  3  1  9         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #4      C1 #7      C2       59  82  64  64     0       0.000     0.000   0.000   6.000   0.000
 O1   N1 #4      C1 #7      C3       59  82  64   1     0     180.000     0.000   0.000   6.000   0.000
 O1   N2 #5      C2 #8      C1       59  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 O1   N2 #5      C2 #8      C4       59  65  64   3     0     180.000     0.000   0.000   7.000   0.000
 O2   N1 #4      O1 #1      N2       32  82  59  65     0     180.000     0.000   0.000   3.600   0.000
 O2   N1 #4      C1 #7      C2       32  82  64  64     0     180.000     0.000   0.000   6.000   0.000
 O2   N1 #4      C1 #7      C3       32  82  64   1     0       0.000     0.000   0.000   6.000   0.000
 O3   N3 #6      C4 #10     C2        6   9   3  64     0     180.000     0.000   0.000  16.000   0.000
 O3   N3 #6      C4 #10     C5        6   9   3   1     0       0.000     0.000   0.000  16.000   0.000
 N1   O1 #1      N2 #5      C2       82  59  65  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #7      C2 #8      N2       82  64  64  65     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #7      C2 #8      C4       82  64  64   3     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #7      C3 #9      H2       82  64   1   5     0       0.000     0.000   0.000   0.000   0.000
 N1   C1 #7      C3 #9      H3       82  64   1   5     0     120.047     0.000   0.000   0.000   0.000
 N1   C1 #7      C3 #9      H3A      82  64   1   5     0    -120.047     0.000   0.000   0.000   0.000
 N2   O1 #1      N1 #4      C1       65  59  82  64     0       0.000     0.000   0.000   3.600   0.000
 N2   C2 #8      C1 #7      C3       65  64  64   1     0     180.000     0.000   0.000   7.000   0.000
 N2   C2 #8      C4 #10     N3       65  64   3   9     1     180.000     0.000   0.000   2.500   0.000
 N2   C2 #8      C4 #10     C5       65  64   3   1     1       0.000     0.000   0.000   2.500   0.000
 N3   C4 #10     C2 #8      C1        9   3  64  64     1       0.000     0.000   0.000   2.500   0.000
 N3   C4 #10     C5 #11     H4        9   3   1   5     0     180.000     0.000   0.000   0.400   0.300
 N3   C4 #10     C5 #11     H5        9   3   1   5     0      59.588     0.298   0.000   0.400   0.300
 N3   C4 #10     C5 #11     H5A       9   3   1   5     0     -59.588     0.298   0.000   0.400   0.300
 C1   C2 #8      C4 #10     C5       64  64   3   1     1     180.000     0.000   0.000   2.500   0.000
 C2   C1 #7      C3 #9      H2       64  64   1   5     0     180.000     0.000   0.000   0.000   0.000
 C2   C1 #7      C3 #9      H3       64  64   1   5     0     -59.953     0.000   0.000   0.000   0.000
 C2   C1 #7      C3 #9      H3A      64  64   1   5     0      59.953     0.000   0.000   0.000   0.000
 C2   C4 #10     C5 #11     H4       64   3   1   5     2       0.000     0.350   0.000   0.500   0.350
 C2   C4 #10     C5 #11     H5       64   3   1   5     2    -120.412     0.722   0.000   0.500   0.350
 C2   C4 #10     C5 #11     H5A      64   3   1   5     2     120.412     0.722   0.000   0.500   0.350
 C3   C1 #7      C2 #8      C4        1  64  64   3     0       0.000     0.000   0.000   7.000   0.000
 C4   N3 #6      O3 #3      H1        3   9   6  21     0     180.000     0.000   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =     2.3887


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.546     8.975    21.849   -12.874    25.182     2.389

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      O2 #2       3.433   -0.034    0.230   -0.264   18.543  3.767  0.072 
 N3 #6      N1 #4       4.212   -0.055    0.020   -0.075  -38.088  3.815  0.072 
 N3 #6      N2 #5       3.584   -0.054    0.172   -0.226   14.403  3.841  0.072 
 C1 #7      O3 #3       4.333   -0.049    0.018   -0.067    6.714  3.936  0.063 
 C1 #7      N3 #6       2.938    1.414    2.415   -1.002   11.247  4.015  0.066 
 C2 #8      O2 #2       3.461    0.028    0.335   -0.307   -9.107  3.955  0.064 
 C2 #8      O3 #3       3.599   -0.032    0.192   -0.225   -4.665  3.936  0.063 
 C3 #9      O1 #1       3.640   -0.065    0.096   -0.161   -1.431  3.747  0.067 
 C3 #9      O2 #2       2.993    0.521    1.166   -0.645   -9.379  3.795  0.069 
 C3 #9      N2 #5       3.707   -0.060    0.139   -0.199   -4.916  3.914  0.070 
 C3 #9      N3 #6       3.047    0.530    1.180   -0.650   -9.956  3.867  0.069 
 C4 #10     O1 #1       3.596   -0.059    0.122   -0.181   -3.800  3.776  0.066 
 C4 #10     N1 #4       3.648   -0.051    0.169   -0.220   30.488  3.915  0.069 
 C4 #10     C3 #9       3.330    0.144    0.564   -0.419    6.336  3.961  0.068 
 C5 #11     O1 #1       4.302   -0.043    0.011   -0.054   -0.545  3.747  0.067 
 C5 #11     O3 #3       2.645    2.352    3.695   -1.343   -1.900  3.771  0.068 
 C5 #11     N2 #5       2.931    1.111    2.020   -0.909   -2.088  3.914  0.070 
 C5 #11     C1 #7       3.948   -0.064    0.099   -0.164   -0.999  4.075  0.067 
 H1 #12     C4 #10      3.014   -0.017    0.102   -0.118   15.445  3.299  0.033 
 H2 #13     O2 #2       2.631    0.301    0.642   -0.342    0.000  3.368  0.034 
 H2 #13     N1 #4       2.570    0.681    1.152   -0.471    0.000  3.526  0.030 
 H2 #13     C2 #8       3.512   -0.017    0.065   -0.081    0.000  3.793  0.025 
 H3 #14     N1 #4       3.154   -0.004    0.122   -0.126    0.000  3.526  0.030 
 H3 #14     N3 #6       2.872    0.108    0.329   -0.221    0.000  3.489  0.031 
 H3 #14     C2 #8       2.993    0.184    0.412   -0.228    0.000  3.793  0.025 
 H3 #14     C4 #10      3.377   -0.020    0.069   -0.088    0.000  3.633  0.027 
 H4 #15     N2 #5       2.497    1.038    1.629   -0.590    0.000  3.563  0.030 
 H4 #15     N3 #6       3.377   -0.030    0.047   -0.077    0.000  3.489  0.031 
 H4 #15     C2 #8       2.695    0.737    1.184   -0.447    0.000  3.793  0.025 
 H5 #16     O3 #3       2.622    0.266    0.596   -0.330    0.000  3.325  0.035 
 H5 #16     N2 #5       3.676   -0.029    0.020   -0.048    0.000  3.563  0.030 
 H5 #16     N3 #6       2.793    0.183    0.447   -0.264    0.000  3.489  0.031 
 H5 #16     C2 #8       3.295    0.017    0.139   -0.123    0.000  3.793  0.025 
 H3A #17    N1 #4       3.154   -0.004    0.122   -0.126    0.000  3.526  0.030 
 H3A #17    N3 #6       2.872    0.108    0.329   -0.221    0.000  3.489  0.031 
 H3A #17    C2 #8       2.993    0.184    0.412   -0.228    0.000  3.793  0.025 
 H3A #17    C4 #10      3.377   -0.020    0.069   -0.088    0.000  3.633  0.027 
 H5A #18    O3 #3       2.622    0.266    0.596   -0.330    0.000  3.325  0.035 
 H5A #18    N2 #5       3.676   -0.029    0.020   -0.048    0.000  3.563  0.030 
 H5A #18    N3 #6       2.793    0.183    0.447   -0.264    0.000  3.489  0.031 
 H5A #18    C2 #8       3.295    0.017    0.139   -0.123    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FENHAH

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        64    N2 #2        66    C3 #3        63    O4 #4        59
 N5 #5        65    C6 #6         3    O7 #7         7    N8 #8        10
 C9 #9         1    C10 #10       1    H8 #11       28    H91 #12       5
 H92 #13       5    H93 #14       5    H101 #15      5    H102 #16      5
 H103 #17      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5B    N2 #2       N5B    C3 #3       C5A    O4 #4       OFUR
 N5 #5       N5A    C6 #6       C=ON   O7 #7       O=CN   N8 #8       NC=O
 C9 #9       CR     C10 #10     CR     H8 #11      HNCO   H91 #12     HC  
 H92 #13     HC     H93 #14     HC     H101 #15    HC     H102 #16    HC  
 H103 #17    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.430    N2 #2     -0.565    C3 #3      0.298    O4 #4     -0.019
 N5 #5     -0.410    C6 #6      0.716    O7 #7     -0.570    N8 #8     -0.730
 C9 #9      0.300    C10 #10    0.180    H8 #11     0.370    H91 #12    0.000
 H92 #13    0.000    H93 #14    0.000    H101 #15   0.000    H102 #16   0.000
 H103 #17   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N2 #2      0.000    C3 #3      0.000    O4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    O7 #7      0.000    N8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    H8 #11     0.000    H91 #12    0.000
 H92 #13    0.000    H93 #14    0.000    H101 #15   0.000    H102 #16   0.000
 H103 #17   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     35.23240
 
 Bond Stretching          0.99891
 Angle Bending            1.45634
 Out-of-Plane Bending    -0.14484
 Stretch-Bend             0.01049
 Bond Torsion
     Rotatable Bonds     -1.85960
     Ring Bonds           0.00034
     Total Torsion       -1.85926
 Nonbonded
     vdW Repulsion       12.72255
     vdW Attraction      -8.12014
     Net vdW              4.60241
 Electrostatic           30.16836
 
     RMS gradient =  2.68E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N2 #2         64   66     0      1.382    1.369    0.013     0.056     4.456
 C1 #1      N5 #5         64   65     0      1.349    1.335    0.014     0.119     8.258
 C1 #1      C6 #6         64    3     1      1.474    1.431    0.043     0.644     5.288
 N2 #2      C3 #3         66   63     0      1.311    1.313   -0.002     0.003     8.326
 C3 #3      O4 #4         63   59     0      1.363    1.360    0.003     0.003     5.787
 C3 #3      C10 #10       63    1     0      1.473    1.471    0.002     0.001     4.481
 O4 #4      N5 #5         59   65     0      1.395    1.388    0.007     0.015     4.756
 C6 #6      O7 #7          3    7     0      1.229    1.222    0.007     0.042    12.950
 C6 #6      N8 #8          3   10     0      1.386    1.369    0.017     0.116     5.829
 N8 #8      C9 #9         10    1     0      1.438    1.436    0.002     0.001     4.664
 N8 #8      H8 #11        10   28     0      1.015    1.015    0.000     0.000     6.663
 C9 #9      H91 #12        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C9 #9      H92 #13        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #9      H93 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #10    H101 #15       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #10    H102 #16       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #10    H103 #17       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.9989


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      N5    66   64   65    0     113.730    115.369     -1.639      0.063      1.055
 N2   C1 #1      C6    66   64    3    1     124.030    121.821      2.209      0.100      0.949
 N5   C1 #1      C6    65   64    3    1     122.238    120.954      1.284      0.035      0.973
 C1   N2 #2      C3    64   66   63    0     102.570    103.779     -1.209      0.039      1.206
 N2   C3 #3      O4    66   63   59    0     113.466    115.592     -2.126      0.119      1.181
 N2   C3 #3      C10   66   63    1    0     129.792    127.610      2.182      0.089      0.865
 O4   C3 #3      C10   59   63    1    0     116.742    115.253      1.489      0.057      1.175
 C3   O4 #4      N5    63   59   65    0     106.625    107.755     -1.130      0.049      1.750
 C1   N5 #5      O4    64   65   59    0     103.609    103.452      0.157      0.001      1.788
 C1   C6 #6      O7    64    3    7    1     123.346    124.133     -0.787      0.015      1.071
 C1   C6 #6      N8    64    3   10    1     114.161    113.233      0.928      0.021      1.098
 O7   C6 #6      N8     7    3   10    0     122.491    127.152     -4.661      0.446      0.907
 C6   N8 #8      C9     3   10    1    0     121.861    119.600      2.261      0.091      0.821
 C6   N8 #8      H8     3   10   28    0     116.980    120.277     -3.297      0.140      0.575
 C9   N8 #8      H8     1   10   28    0     120.033    120.066     -0.033      0.000      0.552
 N8   C9 #9      H91   10    1    5    0     108.587    107.646      0.941      0.014      0.740
 N8   C9 #9      H92   10    1    5    0     108.609    107.646      0.963      0.015      0.740
 N8   C9 #9      H93   10    1    5    0     110.455    107.646      2.809      0.126      0.740
 H91  C9 #9      H92    5    1    5    0     109.766    108.836      0.930      0.010      0.516
 H91  C9 #9      H93    5    1    5    0     109.969    108.836      1.133      0.014      0.516
 H92  C9 #9      H93    5    1    5    0     109.431    108.836      0.595      0.004      0.516
 C3   C10 #10    H101  63    1    5    0     110.695    110.467      0.228      0.001      0.621
 C3   C10 #10    H102  63    1    5    0     110.532    110.467      0.065      0.000      0.621
 C3   C10 #10    H103  63    1    5    0     110.533    110.467      0.066      0.000      0.621
 H101 C10 #10    H102   5    1    5    0     108.226    108.836     -0.610      0.004      0.516
 H101 C10 #10    H103   5    1    5    0     108.225    108.836     -0.611      0.004      0.516
 H102 C10 #10    H103   5    1    5    0     108.548    108.836     -0.288      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.4563


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      N5    66   64   65    0     113.730     -1.639      0.013     -0.004      0.066
 N5   C1 #1      N2    65   64   66    0     113.730     -1.639      0.014     -0.024      0.406
 N2   C1 #1      C6    66   64    3    1     124.030      2.209      0.013      0.022      0.300
 C6   C1 #1      N2     3   64   66    1     124.030      2.209      0.043      0.071      0.300
 N5   C1 #1      C6    65   64    3    1     122.238      1.284      0.014      0.014      0.300
 C6   C1 #1      N5     3   64   65    1     122.238      1.284      0.043      0.042      0.300
 C1   N2 #2      C3    64   66   63    0     102.570     -1.209      0.013      0.007     -0.173
 C3   N2 #2      C1    63   66   64    0     102.570     -1.209     -0.002      0.001      0.213
 N2   C3 #3      O4    66   63   59    0     113.466     -2.126     -0.002      0.003      0.300
 O4   C3 #3      N2    59   63   66    0     113.466     -2.126      0.003     -0.011      0.775
 N2   C3 #3      C10   66   63    1    0     129.792      2.182     -0.002     -0.003      0.300
 C10  C3 #3      N2     1   63   66    0     129.792      2.182      0.002      0.003      0.300
 O4   C3 #3      C10   59   63    1    0     116.742      1.489      0.003      0.003      0.300
 C10  C3 #3      O4     1   63   59    0     116.742      1.489      0.002      0.002      0.300
 C3   O4 #4      N5    63   59   65    0     106.625     -1.130      0.003     -0.005      0.723
 N5   O4 #4      C3    65   59   63    0     106.625     -1.130      0.007     -0.016      0.874
 C1   N5 #5      O4    64   65   59    0     103.609      0.157      0.014      0.003      0.594
 O4   N5 #5      C1    59   65   64    0     103.609      0.157      0.007      0.003      1.177
 C1   C6 #6      O7    64    3    7    2     123.346     -0.787      0.043     -0.025      0.300
 O7   C6 #6      C1     7    3   64    2     123.346     -0.787      0.007     -0.004      0.300
 C1   C6 #6      N8    64    3   10    2     114.161      0.928      0.043      0.030      0.300
 N8   C6 #6      C1    10    3   64    2     114.161      0.928      0.017      0.012      0.300
 O7   C6 #6      N8     7    3   10    0     122.491     -4.661      0.007     -0.061      0.771
 N8   C6 #6      O7    10    3    7    0     122.491     -4.661      0.017     -0.070      0.353
 C6   N8 #8      C9     3   10    1    0     121.861      2.261      0.017      0.033      0.340
 C9   N8 #8      C6     1   10    3    0     121.861      2.261      0.002      0.000     -0.021
 C6   N8 #8      H8     3   10   28    0     116.980     -3.297      0.017     -0.019      0.137
 H8   N8 #8      C6    28   10    3    0     116.980     -3.297      0.000      0.000      0.066
 C9   N8 #8      H8     1   10   28    0     120.033     -0.033      0.002      0.000      0.155
 H8   N8 #8      C9    28   10    1    0     120.033     -0.033      0.000      0.000     -0.051
 N8   C9 #9      H91   10    1    5    0     108.587      0.941      0.002      0.001      0.261
 H91  C9 #9      N8     5    1   10    0     108.587      0.941     -0.001      0.000      0.043
 N8   C9 #9      H92   10    1    5    0     108.609      0.963      0.002      0.001      0.261
 H92  C9 #9      N8     5    1   10    0     108.609      0.963      0.000      0.000      0.043
 N8   C9 #9      H93   10    1    5    0     110.455      2.809      0.002      0.003      0.261
 H93  C9 #9      N8     5    1   10    0     110.455      2.809      0.000      0.000      0.043
 H91  C9 #9      H92    5    1    5    0     109.766      0.930     -0.001      0.000      0.115
 H92  C9 #9      H91    5    1    5    0     109.766      0.930      0.000      0.000      0.115
 H91  C9 #9      H93    5    1    5    0     109.969      1.133     -0.001      0.000      0.115
 H93  C9 #9      H91    5    1    5    0     109.969      1.133      0.000      0.000      0.115
 H92  C9 #9      H93    5    1    5    0     109.431      0.595      0.000      0.000      0.115
 H93  C9 #9      H92    5    1    5    0     109.431      0.595      0.000      0.000      0.115
 C3   C10 #10    H101  63    1    5    0     110.695      0.228      0.002      0.000      0.300
 H101 C10 #10    C3     5    1   63    0     110.695      0.228      0.001      0.000      0.100
 C3   C10 #10    H102  63    1    5    0     110.532      0.065      0.002      0.000      0.300
 H102 C10 #10    C3     5    1   63    0     110.532      0.065      0.001      0.000      0.100
 C3   C10 #10    H103  63    1    5    0     110.533      0.066      0.002      0.000      0.300
 H103 C10 #10    C3     5    1   63    0     110.533      0.066      0.001      0.000      0.100
 H101 C10 #10    H102   5    1    5    0     108.226     -0.610      0.001      0.000      0.115
 H102 C10 #10    H101   5    1    5    0     108.226     -0.610      0.001      0.000      0.115
 H101 C10 #10    H103   5    1    5    0     108.225     -0.611      0.001      0.000      0.115
 H103 C10 #10    H101   5    1    5    0     108.225     -0.611      0.001      0.000      0.115
 H102 C10 #10    H103   5    1    5    0     108.548     -0.288      0.001      0.000      0.115
 H103 C10 #10    H102   5    1    5    0     108.548     -0.288      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0105


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   N5   C6 #6         66 64 65  3         0.294       0.000      0.040
 N2   C1   C6   N5 #5         66 64  3 65        -0.324       0.000      0.040
 N5   C1   C6   N2 #2         65 64  3 66         0.318       0.000      0.040
 N2   C3   O4   C10 #10       66 63 59  1         0.000       0.000      0.050
 N2   C3   C10  O4 #4         66 63  1 59         0.000       0.000      0.050
 O4   C3   C10  N2 #2         59 63  1 66         0.000       0.000      0.050
 C1   C6   O7   N8 #8         64  3  7 10        -0.481       0.001      0.116
 C1   C6   N8   O7 #7         64  3 10  7         0.441       0.000      0.116
 O7   C6   N8   C1 #1          7  3 10 64        -0.477       0.001      0.116
 C6   N8   C9   H8 #11         3 10  1 28       -10.801      -0.051     -0.020
 C6   N8   H8   C9 #9          3 10 28  1        10.288      -0.046     -0.020
 C9   N8   H8   C6 #6          1 10 28  3       -10.594      -0.049     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1448


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N2 #2      C3 #3      O4       64  66  63  59     0       0.124     0.000   0.000   7.000   0.000
 C1   N2 #2      C3 #3      C10      64  66  63   1     0    -179.914     0.000   0.000   7.000   0.000
 C1   N5 #5      O4 #4      C3       64  65  59  63     0      -0.102     0.000   0.000   7.000   0.000
 C1   C6 #6      N8 #8      C9       64   3  10   1     2    -174.306     0.059   0.000   6.000   0.000
 C1   C6 #6      N8 #8      H8       64   3  10  28     2      -6.445     0.076   0.000   6.000   0.000
 N2   C1 #1      N5 #5      O4       66  64  65  59     0       0.189     0.000   0.000   7.000   0.000
 N2   C1 #1      C6 #6      O7       66  64   3   7     1       1.302     0.001   0.000   2.500   0.000
 N2   C1 #1      C6 #6      N8       66  64   3  10     1    -179.226     0.000   0.000   2.500   0.000
 N2   C3 #3      O4 #4      N5       66  63  59  65     0      -0.016     0.000   0.000   7.000   0.000
 N2   C3 #3      C10 #10    H101     66  63   1   5     0       0.059     0.000   0.000   0.000   0.000
 N2   C3 #3      C10 #10    H102     66  63   1   5     0    -119.842     0.000   0.000   0.000   0.000
 N2   C3 #3      C10 #10    H103     66  63   1   5     0     119.959     0.000   0.000   0.000   0.000
 C3   N2 #2      C1 #1      N5       63  66  64  65     0      -0.198     0.000   0.000   7.000   0.000
 C3   N2 #2      C1 #1      C6       63  66  64   3     0    -179.843     0.000   0.000   7.000   0.000
 O4   C3 #3      C10 #10    H101     59  63   1   5     0    -179.980     0.000   0.000   0.000   0.000
 O4   C3 #3      C10 #10    H102     59  63   1   5     0      60.120     0.000   0.000   0.000   0.000
 O4   C3 #3      C10 #10    H103     59  63   1   5     0     -60.079     0.000   0.000   0.000   0.000
 O4   N5 #5      C1 #1      C6       59  65  64   3     0     179.842     0.000   0.000   7.000   0.000
 N5   C1 #1      C6 #6      O7       65  64   3   7     1    -178.315     0.002   0.000   2.500   0.000
 N5   C1 #1      C6 #6      N8       65  64   3  10     1       1.158     0.001   0.000   2.500   0.000
 N5   O4 #4      C3 #3      C10      65  59  63   1     0    -179.984     0.000   0.000   7.000   0.000
 C6   N8 #8      C9 #9      H91       3  10   1   5     0    -161.002     0.092  -2.099   1.363   0.021
 C6   N8 #8      C9 #9      H92       3  10   1   5     0      79.677     0.087  -2.099   1.363   0.021
 C6   N8 #8      C9 #9      H93       3  10   1   5     0     -40.339    -1.273  -2.099   1.363   0.021
 O7   C6 #6      N8 #8      C9        7   3  10   1     0       5.171    -0.412  -0.319   6.294  -0.147
 O7   C6 #6      N8 #8      H8        7   3  10  28     0     173.032     0.064   1.435   4.975  -0.454
 H8   N8 #8      C9 #9      H91      28  10   1   5     0      31.499    -0.444  -0.616   0.000   0.274
 H8   N8 #8      C9 #9      H92      28  10   1   5     0     -87.822    -0.198  -0.616   0.000   0.274
 H8   N8 #8      C9 #9      H93      28  10   1   5     0     152.162     0.086  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =    -1.8593


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    32.911     4.602    12.723    -8.120    30.168    -1.860

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      C3 #3       3.531    0.063    0.415   -0.351   14.845  4.095  0.067 
 C6 #6      O4 #4       3.583   -0.058    0.127   -0.185   -0.937  3.776  0.066 
 O7 #7      N2 #2       2.925    0.263    0.789   -0.526   26.971  3.559  0.074 
 O7 #7      C3 #3       4.159   -0.054    0.028   -0.082  -13.407  3.916  0.061 
 O7 #7      N5 #5       3.596   -0.067    0.106   -0.174   15.953  3.717  0.070 
 N8 #8      N2 #2       3.706   -0.070    0.087   -0.157   27.370  3.767  0.070 
 N8 #8      C3 #3       4.473   -0.052    0.019   -0.071  -15.979  4.055  0.068 
 N8 #8      O4 #4       4.122   -0.053    0.018   -0.071    1.110  3.717  0.070 
 N8 #8      N5 #5       2.764    2.166    3.479   -1.313   26.476  3.890  0.072 
 C9 #9      C1 #1       3.758   -0.042    0.184   -0.226    8.441  4.075  0.067 
 C9 #9      N5 #5       4.193   -0.060    0.029   -0.089   -9.622  3.914  0.070 
 C9 #9      O7 #7       2.813    1.024    1.876   -0.852  -14.882  3.747  0.067 
 C10 #10    C1 #1       3.561    0.032    0.352   -0.320    5.339  4.075  0.067 
 C10 #10    N5 #5       3.593   -0.040    0.205   -0.244   -5.042  3.914  0.070 
 H8 #11     C1 #1       2.492    0.660    1.130   -0.470   15.588  3.403  0.031 
 H8 #11     N5 #5       2.318   -0.001    0.073   -0.074  -21.262  2.602  0.017 
 H91 #12    C6 #6       3.332   -0.015    0.081   -0.097    0.000  3.633  0.027 
 H91 #12    H8 #11      2.357    0.040    0.168   -0.127    0.000  2.792  0.021 
 H92 #13    C6 #6       2.892    0.178    0.420   -0.241    0.000  3.633  0.027 
 H92 #13    O7 #7       3.097   -0.031    0.075   -0.105    0.000  3.280  0.036 
 H92 #13    H8 #11      2.653   -0.019    0.040   -0.059    0.000  2.792  0.021 
 H93 #14    C6 #6       2.666    0.565    0.972   -0.407    0.000  3.633  0.027 
 H93 #14    O7 #7       2.583    0.279    0.620   -0.341    0.000  3.280  0.036 
 H101 #15   C1 #1       3.981   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H101 #15   N2 #2       2.698    0.194    0.477   -0.283    0.000  3.368  0.034 
 H101 #15   O4 #4       3.336   -0.036    0.029   -0.065    0.000  3.280  0.036 
 H102 #16   N2 #2       3.218   -0.031    0.060   -0.090    0.000  3.368  0.034 
 H102 #16   O4 #4       2.718    0.109    0.354   -0.245    0.000  3.280  0.036 
 H103 #17   N2 #2       3.219   -0.031    0.060   -0.090    0.000  3.368  0.034 
 H103 #17   O4 #4       2.718    0.109    0.355   -0.246    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FENJIR

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           7
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C2 #2         1    C3 #3         1    N4 #4        10
 C5 #5         3    S5 #6        16    N6 #7        10    C7 #8         1
 C71 #9        1    N71 #10       8    C8 #11        1    C9 #12        1
 C10 #13       1    C11 #14       1    H21 #15       5    H22 #16       5
 H31 #17       5    H32 #18       5    H6 #19       28    H81 #20       5
 H82 #21       5    H83 #22       5    H91 #23       5    H92 #24       5
 H93 #25       5    H101 #26      5    H102 #27      5    H103 #28      5
 H111 #29      5    H112 #30      5    H113 #31      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C2 #2       CR     C3 #3       CR     N4 #4       NC=S
 C5 #5       C=SN   S5 #6       S=C    N6 #7       NC=S   C7 #8       CR  
 C71 #9      CR     N71 #10     NR     C8 #11      CR     C9 #12      CR  
 C10 #13     CR     C11 #14     CR     H21 #15     HC     H22 #16     HC  
 H31 #17     HC     H32 #18     HC     H6 #19      HNCS   H81 #20     HC  
 H82 #21     HC     H83 #22     HC     H91 #23     HC     H92 #24     HC  
 H93 #25     HC     H101 #26    HC     H102 #27    HC     H103 #28    HC  
 H111 #29    HC     H112 #30    HC     H113 #31    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.460    C2 #2      0.230    C3 #3      0.300    N4 #4     -0.660
 C5 #5      0.500    S5 #6     -0.380    N6 #7     -0.730    C7 #8      0.300
 C71 #9     0.800    N71 #10   -0.810    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.270    C11 #14    0.270    H21 #15    0.000    H22 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H6 #19     0.370    H81 #20    0.000
 H82 #21    0.000    H83 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H93 #25    0.000    H101 #26   0.000    H102 #27   0.000    H103 #28   0.000
 H111 #29   0.000    H112 #30   0.000    H113 #31   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    S5 #6      0.000    N6 #7      0.000    C7 #8      0.000
 C71 #9     0.000    N71 #10    0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H21 #15    0.000    H22 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H6 #19     0.000    H81 #20    0.000
 H82 #21    0.000    H83 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H93 #25    0.000    H101 #26   0.000    H102 #27   0.000    H103 #28   0.000
 H111 #29   0.000    H112 #30   0.000    H113 #31   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -21.19718
 
 Bond Stretching          6.05290
 Angle Bending           24.49260
 Out-of-Plane Bending    -2.59394
 Stretch-Bend            -2.71349
 Bond Torsion
     Rotatable Bonds      1.01510
     Ring Bonds          10.23268
     Total Torsion       11.24778
 Nonbonded
     vdW Repulsion       63.01631
     vdW Attraction     -40.40044
     Net vdW             22.61587
 Electrostatic          -80.29891
 
     RMS gradient =  2.71E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         15    1     0      1.817    1.805    0.012     0.031     2.893
 S1 #1      C71 #9        15    1     0      1.917    1.805    0.112     2.094     2.893
 C2 #2      C3 #3          1    1     0      1.519    1.508    0.011     0.037     4.258
 C2 #2      H21 #15        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      H22 #16        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #3      N4 #4          1   10     0      1.457    1.436    0.021     0.143     4.664
 C3 #3      H31 #17        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #3      H32 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 N4 #4      C5 #5         10    3     0      1.409    1.369    0.040     0.632     5.829
 N4 #4      C71 #9        10    1     0      1.467    1.436    0.031     0.311     4.664
 C5 #5      S5 #6          3   16     0      1.657    1.665   -0.008     0.024     4.735
 C5 #5      N6 #7          3   10     0      1.384    1.369    0.015     0.093     5.829
 N6 #7      C7 #8         10    1     0      1.459    1.436    0.023     0.174     4.664
 N6 #7      H6 #19        10   28     0      1.013    1.015   -0.002     0.001     6.663
 C7 #8      C71 #9         1    1     0      1.591    1.508    0.083     1.803     4.258
 C7 #8      C8 #11         1    1     0      1.540    1.508    0.032     0.302     4.258
 C7 #8      C9 #12         1    1     0      1.532    1.508    0.024     0.167     4.258
 C71 #9     N71 #10        1    8     0      1.472    1.451    0.021     0.149     5.084
 N71 #10    C10 #13        8    1     0      1.459    1.451    0.008     0.023     5.084
 N71 #10    C11 #14        8    1     0      1.461    1.451    0.010     0.036     5.084
 C8 #11     H81 #20        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #11     H82 #21        1    5     0      1.098    1.093    0.005     0.007     4.766
 C8 #11     H83 #22        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C9 #12     H91 #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #12     H92 #24        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #12     H93 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H101 #26       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #13    H102 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #13    H103 #28       1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #14    H111 #29       1    5     0      1.097    1.093    0.004     0.004     4.766
 C11 #14    H112 #30       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #14    H113 #31       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     6.0529


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C71    1   15    1    0      95.048     97.335     -2.287      0.193      1.654
 S1   C2 #2      C3    15    1    1    0     104.924    107.397     -2.473      0.101      0.743
 S1   C2 #2      H21   15    1    5    0     111.567    109.609      1.958      0.048      0.576
 S1   C2 #2      H22   15    1    5    0     108.191    109.609     -1.418      0.026      0.576
 C3   C2 #2      H21    1    1    5    0     112.119    110.549      1.570      0.034      0.636
 C3   C2 #2      H22    1    1    5    0     111.230    110.549      0.681      0.006      0.636
 H21  C2 #2      H22    5    1    5    0     108.726    108.836     -0.110      0.000      0.516
 C2   C3 #3      N4     1    1   10    0     106.679    109.960     -3.281      0.253      1.050
 C2   C3 #3      H31    1    1    5    0     110.971    110.549      0.422      0.002      0.636
 C2   C3 #3      H32    1    1    5    0     111.289    110.549      0.740      0.008      0.636
 N4   C3 #3      H31   10    1    5    0     108.515    107.646      0.869      0.012      0.740
 N4   C3 #3      H32   10    1    5    0     112.043    107.646      4.397      0.304      0.740
 H31  C3 #3      H32    5    1    5    0     107.351    108.836     -1.485      0.025      0.516
 C3   N4 #4      C5     1   10    3    0     120.250    119.600      0.650      0.008      0.821
 C3   N4 #4      C71    1   10    1    0     113.287    117.909     -4.622      0.540      1.117
 C5   N4 #4      C71    3   10    1    0     109.572    119.600    -10.028      1.936      0.821
 N4   C5 #5      S5    10    3   16    0     128.802    123.150      5.652      0.676      1.005
 N4   C5 #5      N6    10    3   10    0     109.273    114.923     -5.650      1.173      1.612
 S5   C5 #5      N6    16    3   10    0     121.924    123.150     -1.226      0.033      1.005
 C5   N6 #7      C7     3   10    1    0     111.211    119.600     -8.389      1.341      0.821
 C5   N6 #7      H6     3   10   28    0     120.304    120.277      0.027      0.000      0.575
 C7   N6 #7      H6     1   10   28    0     125.000    120.066      4.934      0.284      0.552
 N6   C7 #8      C71   10    1    1    0     101.483    109.960     -8.477      1.752      1.050
 N6   C7 #8      C8    10    1    1    0     105.709    109.960     -4.251      0.428      1.050
 N6   C7 #8      C9    10    1    1    0     110.504    109.960      0.544      0.007      1.050
 C71  C7 #8      C8     1    1    1    0     114.555    109.608      4.947      0.441      0.851
 C71  C7 #8      C9     1    1    1    0     115.592    109.608      5.984      0.640      0.851
 C8   C7 #8      C9     1    1    1    0     108.352    109.608     -1.256      0.030      0.851
 S1   C71 #9     N4    15    1   10    0      99.927    110.502    -10.575      3.057      1.161
 S1   C71 #9     C7    15    1    1    0     113.745    107.397      6.348      0.627      0.743
 S1   C71 #9     N71   15    1    8    0     105.333    112.356     -7.023      1.270      1.120
 N4   C71 #9     C7    10    1    1    0     102.735    109.960     -7.225      1.262      1.050
 N4   C71 #9     N71   10    1    8    0     110.251    108.683      1.568      0.067      1.258
 C7   C71 #9     N71    1    1    8    0     122.549    108.290     14.259      3.119      0.777
 C71  N71 #10    C10    1    8    1    0     116.788    107.018      9.770      2.126      1.090
 C71  N71 #10    C11    1    8    1    0     114.475    107.018      7.457      1.260      1.090
 C10  N71 #10    C11    1    8    1    0     110.282    107.018      3.264      0.249      1.090
 C7   C8 #11     H81    1    1    5    0     111.902    110.549      1.353      0.025      0.636
 C7   C8 #11     H82    1    1    5    0     110.584    110.549      0.035      0.000      0.636
 C7   C8 #11     H83    1    1    5    0     112.358    110.549      1.809      0.045      0.636
 H81  C8 #11     H82    5    1    5    0     105.904    108.836     -2.932      0.099      0.516
 H81  C8 #11     H83    5    1    5    0     109.008    108.836      0.172      0.000      0.516
 H82  C8 #11     H83    5    1    5    0     106.756    108.836     -2.080      0.050      0.516
 C7   C9 #12     H91    1    1    5    0     111.453    110.549      0.904      0.011      0.636
 C7   C9 #12     H92    1    1    5    0     110.852    110.549      0.303      0.001      0.636
 C7   C9 #12     H93    1    1    5    0     112.362    110.549      1.813      0.045      0.636
 H91  C9 #12     H92    5    1    5    0     107.593    108.836     -1.243      0.018      0.516
 H91  C9 #12     H93    5    1    5    0     108.593    108.836     -0.243      0.001      0.516
 H92  C9 #12     H93    5    1    5    0     105.713    108.836     -3.123      0.113      0.516
 N71  C10 #13    H101   8    1    5    0     112.944    110.297      2.647      0.098      0.653
 N71  C10 #13    H102   8    1    5    0     113.344    110.297      3.047      0.130      0.653
 N71  C10 #13    H103   8    1    5    0     109.436    110.297     -0.861      0.011      0.653
 H101 C10 #13    H102   5    1    5    0     108.463    108.836     -0.373      0.002      0.516
 H101 C10 #13    H103   5    1    5    0     105.372    108.836     -3.464      0.139      0.516
 H102 C10 #13    H103   5    1    5    0     106.806    108.836     -2.030      0.047      0.516
 N71  C11 #14    H111   8    1    5    0     110.065    110.297     -0.232      0.001      0.653
 N71  C11 #14    H112   8    1    5    0     112.862    110.297      2.565      0.092      0.653
 N71  C11 #14    H113   8    1    5    0     112.576    110.297      2.279      0.073      0.653
 H111 C11 #14    H112   5    1    5    0     107.451    108.836     -1.385      0.022      0.516
 H111 C11 #14    H113   5    1    5    0     105.603    108.836     -3.233      0.121      0.516
 H112 C11 #14    H113   5    1    5    0     107.904    108.836     -0.932      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =    24.4926


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C71    1   15    1    0      95.048     -2.287      0.012     -0.009      0.125
 C71  S1 #1      C2     1   15    1    0      95.048     -2.287      0.112     -0.080      0.125
 S1   C2 #2      C3    15    1    1    0     104.924     -2.473      0.012     -0.017      0.217
 C3   C2 #2      S1     1    1   15    0     104.924     -2.473      0.011     -0.010      0.139
 S1   C2 #2      H21   15    1    5    0     111.567      1.958      0.012      0.015      0.255
 H21  C2 #2      S1     5    1   15    0     111.567      1.958      0.000      0.000      0.018
 S1   C2 #2      H22   15    1    5    0     108.191     -1.418      0.012     -0.011      0.255
 H22  C2 #2      S1     5    1   15    0     108.191     -1.418      0.001      0.000      0.018
 C3   C2 #2      H21    1    1    5    0     112.119      1.570      0.011      0.010      0.227
 H21  C2 #2      C3     5    1    1    0     112.119      1.570      0.000      0.000      0.070
 C3   C2 #2      H22    1    1    5    0     111.230      0.681      0.011      0.004      0.227
 H22  C2 #2      C3     5    1    1    0     111.230      0.681      0.001      0.000      0.070
 H21  C2 #2      H22    5    1    5    0     108.726     -0.110      0.000      0.000      0.115
 H22  C2 #2      H21    5    1    5    0     108.726     -0.110      0.001      0.000      0.115
 C2   C3 #3      N4     1    1   10    0     106.679     -3.281      0.011     -0.017      0.187
 N4   C3 #3      C2    10    1    1    0     106.679     -3.281      0.021     -0.059      0.338
 C2   C3 #3      H31    1    1    5    0     110.971      0.422      0.011      0.003      0.227
 H31  C3 #3      C2     5    1    1    0     110.971      0.422      0.003      0.000      0.070
 C2   C3 #3      H32    1    1    5    0     111.289      0.740      0.011      0.005      0.227
 H32  C3 #3      C2     5    1    1    0     111.289      0.740      0.000      0.000      0.070
 N4   C3 #3      H31   10    1    5    0     108.515      0.869      0.021      0.012      0.261
 H31  C3 #3      N4     5    1   10    0     108.515      0.869      0.003      0.000      0.043
 N4   C3 #3      H32   10    1    5    0     112.043      4.397      0.021      0.061      0.261
 H32  C3 #3      N4     5    1   10    0     112.043      4.397      0.000      0.000      0.043
 H31  C3 #3      H32    5    1    5    0     107.351     -1.485      0.003     -0.001      0.115
 H32  C3 #3      H31    5    1    5    0     107.351     -1.485      0.000      0.000      0.115
 C3   N4 #4      C5     1   10    3    0     120.250      0.650      0.021     -0.001     -0.021
 C5   N4 #4      C3     3   10    1    0     120.250      0.650      0.040      0.022      0.340
 C3   N4 #4      C71    1   10    1    0     113.287     -4.622      0.021     -0.015      0.063
 C71  N4 #4      C3     1   10    1    0     113.287     -4.622      0.031     -0.023      0.063
 C5   N4 #4      C71    3   10    1    0     109.572    -10.028      0.040     -0.346      0.340
 C71  N4 #4      C5     1   10    3    0     109.572    -10.028      0.031      0.017     -0.021
 N4   C5 #5      S5    10    3   16    0     128.802      5.652      0.040      0.172      0.300
 S5   C5 #5      N4    16    3   10    0     128.802      5.652     -0.008     -0.059      0.500
 N4   C5 #5      N6    10    3   10    0     109.273     -5.650      0.040     -0.602      1.050
 N6   C5 #5      N4    10    3   10    0     109.273     -5.650      0.015     -0.226      1.050
 S5   C5 #5      N6    16    3   10    0     121.924     -1.226     -0.008      0.013      0.500
 N6   C5 #5      S5    10    3   16    0     121.924     -1.226      0.015     -0.014      0.300
 C5   N6 #7      C7     3   10    1    0     111.211     -8.389      0.015     -0.108      0.340
 C7   N6 #7      C5     1   10    3    0     111.211     -8.389      0.023      0.010     -0.021
 C5   N6 #7      H6     3   10   28    0     120.304      0.027      0.015      0.000      0.137
 H6   N6 #7      C5    28   10    3    0     120.304      0.027     -0.002      0.000      0.066
 C7   N6 #7      H6     1   10   28    0     125.000      4.934      0.023      0.045      0.155
 H6   N6 #7      C7    28   10    1    0     125.000      4.934     -0.002      0.001     -0.051
 N6   C7 #8      C71   10    1    1    0     101.483     -8.477      0.023     -0.168      0.338
 C71  C7 #8      N6     1    1   10    0     101.483     -8.477      0.083     -0.331      0.187
 N6   C7 #8      C8    10    1    1    0     105.709     -4.251      0.023     -0.084      0.338
 C8   C7 #8      N6     1    1   10    0     105.709     -4.251      0.032     -0.065      0.187
 N6   C7 #8      C9    10    1    1    0     110.504      0.544      0.023      0.011      0.338
 C9   C7 #8      N6     1    1   10    0     110.504      0.544      0.024      0.006      0.187
 C71  C7 #8      C8     1    1    1    0     114.555      4.947      0.083      0.213      0.206
 C8   C7 #8      C71    1    1    1    0     114.555      4.947      0.032      0.083      0.206
 C71  C7 #8      C9     1    1    1    0     115.592      5.984      0.083      0.258      0.206
 C9   C7 #8      C71    1    1    1    0     115.592      5.984      0.024      0.074      0.206
 C8   C7 #8      C9     1    1    1    0     108.352     -1.256      0.032     -0.021      0.206
 C9   C7 #8      C8     1    1    1    0     108.352     -1.256      0.024     -0.016      0.206
 S1   C71 #9     N4    15    1   10    0      99.927    -10.575      0.112     -1.484      0.500
 N4   C71 #9     S1    10    1   15    0      99.927    -10.575      0.031     -0.250      0.300
 S1   C71 #9     C7    15    1    1    0     113.745      6.348      0.112      0.387      0.217
 C7   C71 #9     S1     1    1   15    0     113.745      6.348      0.083      0.184      0.139
 S1   C71 #9     N71   15    1    8    0     105.333     -7.023      0.112     -0.986      0.500
 N71  C71 #9     S1     8    1   15    0     105.333     -7.023      0.021     -0.109      0.300
 N4   C71 #9     C7    10    1    1    0     102.735     -7.225      0.031     -0.193      0.338
 C7   C71 #9     N4     1    1   10    0     102.735     -7.225      0.083     -0.282      0.187
 N4   C71 #9     N71   10    1    8    0     110.251      1.568      0.031      0.037      0.300
 N71  C71 #9     N4     8    1   10    0     110.251      1.568      0.021      0.024      0.300
 C7   C71 #9     N71    1    1    8    0     122.549     14.259      0.083      0.405      0.136
 N71  C71 #9     C7     8    1    1    0     122.549     14.259      0.021      0.208      0.282
 C71  N71 #10    C10    1    8    1    0     116.788      9.770      0.021      0.158      0.312
 C10  N71 #10    C71    1    8    1    0     116.788      9.770      0.008      0.061      0.312
 C71  N71 #10    C11    1    8    1    0     114.475      7.457      0.021      0.120      0.312
 C11  N71 #10    C71    1    8    1    0     114.475      7.457      0.010      0.059      0.312
 C10  N71 #10    C11    1    8    1    0     110.282      3.264      0.008      0.020      0.312
 C11  N71 #10    C10    1    8    1    0     110.282      3.264      0.010      0.026      0.312
 C7   C8 #11     H81    1    1    5    0     111.902      1.353      0.032      0.025      0.227
 H81  C8 #11     C7     5    1    1    0     111.902      1.353      0.002      0.001      0.070
 C7   C8 #11     H82    1    1    5    0     110.584      0.035      0.032      0.001      0.227
 H82  C8 #11     C7     5    1    1    0     110.584      0.035      0.005      0.000      0.070
 C7   C8 #11     H83    1    1    5    0     112.358      1.809      0.032      0.033      0.227
 H83  C8 #11     C7     5    1    1    0     112.358      1.809     -0.001      0.000      0.070
 H81  C8 #11     H82    5    1    5    0     105.904     -2.932      0.002     -0.002      0.115
 H82  C8 #11     H81    5    1    5    0     105.904     -2.932      0.005     -0.004      0.115
 H81  C8 #11     H83    5    1    5    0     109.008      0.172      0.002      0.000      0.115
 H83  C8 #11     H81    5    1    5    0     109.008      0.172     -0.001      0.000      0.115
 H82  C8 #11     H83    5    1    5    0     106.756     -2.080      0.005     -0.003      0.115
 H83  C8 #11     H82    5    1    5    0     106.756     -2.080     -0.001      0.000      0.115
 C7   C9 #12     H91    1    1    5    0     111.453      0.904      0.024      0.012      0.227
 H91  C9 #12     C7     5    1    1    0     111.453      0.904      0.001      0.000      0.070
 C7   C9 #12     H92    1    1    5    0     110.852      0.303      0.024      0.004      0.227
 H92  C9 #12     C7     5    1    1    0     110.852      0.303      0.004      0.000      0.070
 C7   C9 #12     H93    1    1    5    0     112.362      1.813      0.024      0.025      0.227
 H93  C9 #12     C7     5    1    1    0     112.362      1.813      0.002      0.001      0.070
 H91  C9 #12     H92    5    1    5    0     107.593     -1.243      0.001      0.000      0.115
 H92  C9 #12     H91    5    1    5    0     107.593     -1.243      0.004     -0.001      0.115
 H91  C9 #12     H93    5    1    5    0     108.593     -0.243      0.001      0.000      0.115
 H93  C9 #12     H91    5    1    5    0     108.593     -0.243      0.002      0.000      0.115
 H92  C9 #12     H93    5    1    5    0     105.713     -3.123      0.004     -0.004      0.115
 H93  C9 #12     H92    5    1    5    0     105.713     -3.123      0.002     -0.001      0.115
 N71  C10 #13    H101   8    1    5    0     112.944      2.647      0.008      0.019      0.358
 H101 C10 #13    N71    5    1    8    0     112.944      2.647      0.001      0.000      0.027
 N71  C10 #13    H102   8    1    5    0     113.344      3.047      0.008      0.022      0.358
 H102 C10 #13    N71    5    1    8    0     113.344      3.047      0.000      0.000      0.027
 N71  C10 #13    H103   8    1    5    0     109.436     -0.861      0.008     -0.006      0.358
 H103 C10 #13    N71    5    1    8    0     109.436     -0.861      0.004      0.000      0.027
 H101 C10 #13    H102   5    1    5    0     108.463     -0.373      0.001      0.000      0.115
 H102 C10 #13    H101   5    1    5    0     108.463     -0.373      0.000      0.000      0.115
 H101 C10 #13    H103   5    1    5    0     105.372     -3.464      0.001     -0.001      0.115
 H103 C10 #13    H101   5    1    5    0     105.372     -3.464      0.004     -0.004      0.115
 H102 C10 #13    H103   5    1    5    0     106.806     -2.030      0.000      0.000      0.115
 H103 C10 #13    H102   5    1    5    0     106.806     -2.030      0.004     -0.002      0.115
 N71  C11 #14    H111   8    1    5    0     110.065     -0.232      0.010     -0.002      0.358
 H111 C11 #14    N71    5    1    8    0     110.065     -0.232      0.004      0.000      0.027
 N71  C11 #14    H112   8    1    5    0     112.862      2.565      0.010      0.023      0.358
 H112 C11 #14    N71    5    1    8    0     112.862      2.565      0.000      0.000      0.027
 N71  C11 #14    H113   8    1    5    0     112.576      2.279      0.010      0.021      0.358
 H113 C11 #14    N71    5    1    8    0     112.576      2.279      0.001      0.000      0.027
 H111 C11 #14    H112   5    1    5    0     107.451     -1.385      0.004     -0.001      0.115
 H112 C11 #14    H111   5    1    5    0     107.451     -1.385      0.000      0.000      0.115
 H111 C11 #14    H113   5    1    5    0     105.603     -3.233      0.004     -0.003      0.115
 H113 C11 #14    H111   5    1    5    0     105.603     -3.233      0.001     -0.001      0.115
 H112 C11 #14    H113   5    1    5    0     107.904     -0.932      0.000      0.000      0.115
 H113 C11 #14    H112   5    1    5    0     107.904     -0.932      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.7135


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N4   C5   C71 #9         1 10  3  1        42.783      -0.803     -0.020
 C3   N4   C71  C5 #5          1 10  1  3       -39.700      -0.691     -0.020
 C5   N4   C71  C3 #3          3 10  1  1        38.515      -0.650     -0.020
 N4   C5   S5   N6 #7         10  3 16 10         0.501       0.001      0.130
 N4   C5   N6   S5 #6         10  3 10 16        -0.414       0.000      0.130
 S5   C5   N6   N4 #4         16  3 10 10         0.460       0.001      0.130
 C5   N6   C7   H6 #19         3 10  1 28        17.210      -0.130     -0.020
 C5   N6   H6   C7 #8          3 10 28  1       -18.631      -0.152     -0.020
 C7   N6   H6   C5 #5          1 10 28  3        19.677      -0.170     -0.020
 C71  N71  C10  C11 #14        1  8  1  1        43.358       0.000      0.000
 C71  N71  C11  C10 #13        1  8  1  1       -42.329       0.000      0.000
 C10  N71  C11  C71 #9         1  8  1  1        40.797       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.5939


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      C3 #3      N4       15   1   1  10     5      34.897     0.480   0.200  -0.800   1.500
 S1   C2 #2      C3 #3      H31      15   1   1   5     0     -83.127     0.123   1.142  -0.644   0.367
 S1   C2 #2      C3 #3      H32      15   1   1   5     0     157.393     0.063   1.142  -0.644   0.367
 S1   C71 #9     N4 #4      C3       15   1  10   1     5      38.432     0.000   0.000   0.000   0.000
 S1   C71 #9     N4 #4      C5       15   1  10   3     0     -98.885     0.724   0.000   0.000   1.000
 S1   C71 #9     C7 #8      N6       15   1   1  10     0      83.947     0.103   0.000   0.000   0.300
 S1   C71 #9     C7 #8      C8       15   1   1   1     0    -162.690     0.046  -0.714   0.698   0.000
 S1   C71 #9     C7 #8      C9       15   1   1   1     0     -35.630    -0.410  -0.714   0.698   0.000
 S1   C71 #9     N71 #10    C10      15   1   8   1     0    -154.818     0.133   0.000  -0.300   0.500
 S1   C71 #9     N71 #10    C11      15   1   8   1     0      74.150    -0.212   0.000  -0.300   0.500
 C2   S1 #1      C71 #9     N4        1  15   1  10     5     -13.340     0.297   0.000   0.000   0.336
 C2   S1 #1      C71 #9     C7        1  15   1   1     0    -122.093     0.273  -1.047   0.170   0.398
 C2   S1 #1      C71 #9     N71       1  15   1   8     0     101.012     0.309   0.000   0.000   0.400
 C2   C3 #3      N4 #4      C5        1   1  10   3     0      81.180     0.348  -1.027   0.694   0.948
 C2   C3 #3      N4 #4      C71       1   1  10   1     5     -51.135     0.000   0.000   0.000   0.000
 C3   C2 #2      S1 #1      C71       1   1  15   1     5     -11.927     0.304   0.000   0.000   0.336
 C3   N4 #4      C5 #5      S5        1  10   3  16     0      39.446     2.422   0.000   6.000   0.000
 C3   N4 #4      C5 #5      N6        1  10   3  10     0    -140.023     2.477   0.000   6.000   0.000
 C3   N4 #4      C71 #9     C7        1  10   1   1     0     155.733     0.106   0.000   0.000   0.300
 C3   N4 #4      C71 #9     N71       1  10   1   8     0     -72.098     0.029   0.000   0.000   0.300
 N4   C3 #3      C2 #2      H21      10   1   1   5     0     156.160     0.146   0.000   0.000   0.427
 N4   C3 #3      C2 #2      H22      10   1   1   5     0     -81.856     0.125   0.000   0.000   0.427
 N4   C5 #5      N6 #7      C7       10   3  10   1     5     -10.638     0.204   0.000   6.000   0.000
 N4   C5 #5      N6 #7      H6       10   3  10  28     0    -170.597     0.170   0.000   3.495   1.291
 N4   C71 #9     C7 #8      N6       10   1   1  10     5     -23.061     1.086   0.200  -0.800   1.500
 N4   C71 #9     C7 #8      C8       10   1   1   1     0      90.302     0.152   0.000   0.000   0.300
 N4   C71 #9     C7 #8      C9       10   1   1   1     0    -142.638     0.206   0.000   0.000   0.300
 N4   C71 #9     N71 #10    C10      10   1   8   1     0     -47.859    -0.116   0.000  -0.300   0.500
 N4   C71 #9     N71 #10    C11      10   1   8   1     0    -178.891     0.000   0.000  -0.300   0.500
 C5   N4 #4      C3 #3      H31       3  10   1   5     0    -159.194     0.109  -2.099   1.363   0.021
 C5   N4 #4      C3 #3      H32       3  10   1   5     0     -40.841    -1.256  -2.099   1.363   0.021
 C5   N4 #4      C71 #9     C7        3  10   1   1     5      18.416     0.000   0.000   0.000   0.000
 C5   N4 #4      C71 #9     N71       3  10   1   8     0     150.585     0.485   0.000   0.000   1.000
 C5   N6 #7      C7 #8      C71       3  10   1   1     5      21.069     0.000   0.000   0.000   0.000
 C5   N6 #7      C7 #8      C8        3  10   1   1     0     -98.775     0.927  -1.027   0.694   0.948
 C5   N6 #7      C7 #8      C9        3  10   1   1     0     144.200     0.756  -1.027   0.694   0.948
 S5   C5 #5      N4 #4      C71      16   3  10   1     0     173.320     0.081   0.000   6.000   0.000
 S5   C5 #5      N6 #7      C7       16   3  10   1     0     169.850     0.186   0.000   6.000   0.000
 S5   C5 #5      N6 #7      H6       16   3  10  28     0       9.891     0.177   0.000   6.000   0.000
 N6   C5 #5      N4 #4      C71      10   3  10   1     5      -6.149     0.069   0.000   6.000   0.000
 N6   C7 #8      C71 #9     N71      10   1   1   8     0    -147.480     0.170   0.000   0.000   0.300
 N6   C7 #8      C8 #11     H81      10   1   1   5     0      57.711     0.002   0.000   0.000   0.427
 N6   C7 #8      C8 #11     H82      10   1   1   5     0     -60.095     0.000   0.000   0.000   0.427
 N6   C7 #8      C8 #11     H83      10   1   1   5     0    -179.269     0.000   0.000   0.000   0.427
 N6   C7 #8      C9 #12     H91      10   1   1   5     0    -173.862     0.011   0.000   0.000   0.427
 N6   C7 #8      C9 #12     H92      10   1   1   5     0      66.324     0.012   0.000   0.000   0.427
 N6   C7 #8      C9 #12     H93      10   1   1   5     0     -51.715     0.020   0.000   0.000   0.427
 C7   C71 #9     N71 #10    C10       1   1   8   1     0      73.088     0.467  -0.439   0.786   0.272
 C7   C71 #9     N71 #10    C11       1   1   8   1     0     -57.944     0.229  -0.439   0.786   0.272
 C71  S1 #1      C2 #2      H21       1  15   1   5     0    -133.552     0.449   1.143  -0.231   0.447
 C71  S1 #1      C2 #2      H22       1  15   1   5     0     106.893     0.590   1.143  -0.231   0.447
 C71  N4 #4      C3 #3      H31       1  10   1   5     0      68.492     0.038   0.000   0.000   0.779
 C71  N4 #4      C3 #3      H32       1  10   1   5     0    -173.156     0.025   0.000   0.000   0.779
 C71  C7 #8      N6 #7      H6        1   1  10  28     0     179.896     0.000   0.552  -0.380   0.326
 C71  C7 #8      C8 #11     H81       1   1   1   5     0     -53.135     0.116   0.639  -0.630   0.264
 C71  C7 #8      C8 #11     H82       1   1   1   5     0    -170.941     0.003   0.639  -0.630   0.264
 C71  C7 #8      C8 #11     H83       1   1   1   5     0      69.885    -0.109   0.639  -0.630   0.264
 C71  C7 #8      C9 #12     H91       1   1   1   5     0     -59.358     0.016   0.639  -0.630   0.264
 C71  C7 #8      C9 #12     H92       1   1   1   5     0    -179.172     0.000   0.639  -0.630   0.264
 C71  C7 #8      C9 #12     H93       1   1   1   5     0      62.789    -0.031   0.639  -0.630   0.264
 C71  N71 #10    C10 #13    H101      1   8   1   5     0      47.755     0.173   0.393  -0.385   0.562
 C71  N71 #10    C10 #13    H102      1   8   1   5     0     -76.112    -0.025   0.393  -0.385   0.562
 C71  N71 #10    C10 #13    H103      1   8   1   5     0     164.796     0.065   0.393  -0.385   0.562
 C71  N71 #10    C11 #14    H111      1   8   1   5     0    -169.717     0.031   0.393  -0.385   0.562
 C71  N71 #10    C11 #14    H112      1   8   1   5     0      70.251    -0.039   0.393  -0.385   0.562
 C71  N71 #10    C11 #14    H113      1   8   1   5     0     -52.202     0.100   0.393  -0.385   0.562
 N71  C71 #9     C7 #8      C8        8   1   1   1     0     -34.117    -0.894  -1.420  -0.092   1.101
 N71  C71 #9     C7 #8      C9        8   1   1   1     0      92.943    -0.130  -1.420  -0.092   1.101
 C8   C7 #8      N6 #7      H6        1   1  10  28     0      60.051     0.128   0.552  -0.380   0.326
 C8   C7 #8      C9 #12     H91       1   1   1   5     0      70.759    -0.116   0.639  -0.630   0.264
 C8   C7 #8      C9 #12     H92       1   1   1   5     0     -49.055     0.191   0.639  -0.630   0.264
 C8   C7 #8      C9 #12     H93       1   1   1   5     0    -167.094     0.006   0.639  -0.630   0.264
 C9   C7 #8      N6 #7      H6        1   1  10  28     0     -56.973     0.161   0.552  -0.380   0.326
 C9   C7 #8      C8 #11     H81       1   1   1   5     0     176.178     0.001   0.639  -0.630   0.264
 C9   C7 #8      C8 #11     H82       1   1   1   5     0      58.372     0.031   0.639  -0.630   0.264
 C9   C7 #8      C8 #11     H83       1   1   1   5     0     -60.802    -0.005   0.639  -0.630   0.264
 C10  N71 #10    C11 #14    H111      1   8   1   5     0      56.164     0.046   0.393  -0.385   0.562
 C10  N71 #10    C11 #14    H112      1   8   1   5     0     -63.868    -0.022   0.393  -0.385   0.562
 C10  N71 #10    C11 #14    H113      1   8   1   5     0     173.679     0.012   0.393  -0.385   0.562
 C11  N71 #10    C10 #13    H101      1   8   1   5     0    -179.295     0.000   0.393  -0.385   0.562
 C11  N71 #10    C10 #13    H102      1   8   1   5     0      56.839     0.038   0.393  -0.385   0.562
 C11  N71 #10    C10 #13    H103      1   8   1   5     0     -62.254    -0.012   0.393  -0.385   0.562
 H21  C2 #2      C3 #3      H31       5   1   1   5     0      38.136    -0.183   0.284  -1.386   0.314
 H21  C2 #2      C3 #3      H32       5   1   1   5     0     -81.344    -1.103   0.284  -1.386   0.314
 H22  C2 #2      C3 #3      H31       5   1   1   5     0     160.119    -0.074   0.284  -1.386   0.314
 H22  C2 #2      C3 #3      H32       5   1   1   5     0      40.640    -0.264   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    11.2478


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -56.668    22.616    63.016   -40.400   -80.299     1.015

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      S1 #1       3.355    0.783    1.892   -1.109  -16.823  4.198  0.129 
 C5 #5      C2 #2       3.136    0.481    1.098   -0.617    8.990  3.961  0.068 
 S5 #6      S1 #1       4.720   -0.246    0.154   -0.401   12.168  4.529  0.263 
 S5 #6      C2 #2       3.995   -0.060    0.366   -0.426   -7.176  4.372  0.118 
 S5 #6      C3 #3       3.296    1.720    3.192   -1.472   -8.488  4.372  0.118 
 N6 #7      S1 #1       3.411    0.494    1.441   -0.948   24.167  4.162  0.130 
 N6 #7      C2 #2       3.849   -0.069    0.086   -0.156  -14.301  3.914  0.070 
 N6 #7      C3 #3       3.546   -0.026    0.240   -0.266  -15.175  3.914  0.070 
 C7 #8      C2 #2       3.948   -0.068    0.066   -0.133    4.300  3.938  0.068 
 C7 #8      C3 #3       3.704   -0.055    0.147   -0.202    5.975  3.938  0.068 
 C7 #8      S5 #6       3.920   -0.021    0.460   -0.481   -7.154  4.372  0.118 
 C71 #9     S5 #6       3.970   -0.049    0.394   -0.443  -18.835  4.372  0.118 
 N71 #10    C2 #2       3.515    0.014    0.330   -0.316  -13.016  3.984  0.070 
 N71 #10    C3 #3       3.013    0.974    1.826   -0.853  -19.765  3.984  0.070 
 N71 #10    C5 #5       3.586   -0.010    0.278   -0.288  -27.739  4.006  0.070 
 N71 #10    S5 #6       5.119   -0.075    0.017   -0.093   19.773  4.401  0.125 
 N71 #10    N6 #7       3.704   -0.055    0.167   -0.222   39.230  3.962  0.072 
 C8 #11     S1 #1       4.331   -0.122    0.081   -0.203    0.000  4.180  0.128 
 C8 #11     N4 #4       3.250    0.201    0.669   -0.468    0.000  3.914  0.070 
 C8 #11     C5 #5       3.178    0.383    0.950   -0.566    0.000  3.961  0.068 
 C8 #11     S5 #6       4.552   -0.111    0.070   -0.181    0.000  4.372  0.118 
 C8 #11     N71 #10     3.125    0.575    1.250   -0.675    0.000  3.984  0.070 
 C9 #12     S1 #1       3.193    1.556    3.024   -1.467    0.000  4.180  0.128 
 C9 #12     N4 #4       3.707   -0.060    0.139   -0.199    0.000  3.914  0.070 
 C9 #12     C5 #5       3.600   -0.029    0.224   -0.253    0.000  3.961  0.068 
 C9 #12     S5 #6       5.069   -0.072    0.017   -0.089    0.000  4.372  0.118 
 C9 #12     N71 #10     3.591   -0.020    0.255   -0.275    0.000  3.984  0.070 
 C10 #13    S1 #1       4.052   -0.124    0.190   -0.314   -7.541  4.180  0.128 
 C10 #13    C2 #2       4.485   -0.045    0.012   -0.058    4.547  3.938  0.068 
 C10 #13    C3 #3       3.525   -0.010    0.269   -0.279    7.526  3.938  0.068 
 C10 #13    N4 #4       2.853    1.558    2.637   -1.080  -15.293  3.914  0.070 
 C10 #13    C5 #5       3.936   -0.068    0.073   -0.141   11.246  3.961  0.068 
 C10 #13    S5 #6       5.267   -0.059    0.010   -0.069   -6.408  4.372  0.118 
 C10 #13    N6 #7       4.222   -0.059    0.026   -0.085  -15.322  3.914  0.070 
 C10 #13    C7 #8       3.375    0.081    0.451   -0.370    5.892  3.938  0.068 
 C10 #13    C8 #11      3.204    0.297    0.815   -0.518    0.000  3.938  0.068 
 C10 #13    C9 #12      4.545   -0.042    0.010   -0.053    0.000  3.938  0.068 
 C11 #14    S1 #1       3.243    1.243    2.570   -1.328   -9.393  4.180  0.128 
 C11 #14    C2 #2       4.527   -0.043    0.011   -0.054    4.505  3.938  0.068 
 C11 #14    C3 #3       4.350   -0.052    0.019   -0.071    6.115  3.938  0.068 
 C11 #14    N4 #4       3.742   -0.064    0.123   -0.187  -11.706  3.914  0.070 
 C11 #14    N6 #7       4.528   -0.043    0.010   -0.054  -14.298  3.914  0.070 
 C11 #14    C7 #8       3.206    0.293    0.809   -0.516    6.198  3.938  0.068 
 C11 #14    C8 #11      3.491    0.005    0.303   -0.297    0.000  3.938  0.068 
 C11 #14    C9 #12      3.551   -0.020    0.246   -0.266    0.000  3.938  0.068 
 H21 #15    N4 #4       3.328   -0.023    0.070   -0.093    0.000  3.563  0.030 
 H21 #15    C71 #9      3.613   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H22 #16    N4 #4       2.834    0.195    0.458   -0.263    0.000  3.563  0.030 
 H22 #16    C5 #5       3.089    0.043    0.200   -0.158    0.000  3.633  0.027 
 H22 #16    S5 #6       3.625    0.022    0.208   -0.186    0.000  4.159  0.038 
 H22 #16    N6 #7       3.777   -0.027    0.014   -0.041    0.000  3.563  0.030 
 H22 #16    C71 #9      3.361   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H31 #17    S1 #1       3.060    0.408    0.858   -0.450    0.000  3.929  0.044 
 H31 #17    C5 #5       3.355   -0.018    0.075   -0.092    0.000  3.633  0.027 
 H31 #17    S5 #6       4.221   -0.038    0.031   -0.069    0.000  4.159  0.038 
 H31 #17    C71 #9      2.749    0.340    0.662   -0.321    0.000  3.599  0.028 
 H31 #17    N71 #10     2.741    0.451    0.816   -0.365    0.000  3.667  0.028 
 H31 #17    C10 #13     3.073    0.038    0.195   -0.157    0.000  3.599  0.028 
 H31 #17    H21 #15     2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H31 #17    H22 #16     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H32 #18    S1 #1       3.621   -0.028    0.124   -0.152    0.000  3.929  0.044 
 H32 #18    C5 #5       2.699    0.483    0.859   -0.376    0.000  3.633  0.027 
 H32 #18    S5 #6       2.909    1.357    2.122   -0.765    0.000  4.159  0.038 
 H32 #18    C71 #9      3.398   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H32 #18    H21 #15     2.678   -0.006    0.078   -0.085    0.000  2.970  0.022 
 H32 #18    H22 #16     2.418    0.093    0.257   -0.164    0.000  2.970  0.022 
 H6 #19     S5 #6       2.828   -0.027    0.040   -0.067  -12.166  2.912  0.028 
 H6 #19     C71 #9      3.356   -0.032    0.024   -0.056   21.644  3.276  0.033 
 H6 #19     C8 #11      2.775    0.057    0.252   -0.195    0.000  3.276  0.033 
 H6 #19     C9 #12      2.844    0.023    0.189   -0.166    0.000  3.276  0.033 
 H81 #20    N4 #4       3.038    0.042    0.210   -0.168    0.000  3.563  0.030 
 H81 #20    C5 #5       2.994    0.093    0.286   -0.193    0.000  3.633  0.027 
 H81 #20    S5 #6       4.176   -0.038    0.036   -0.074    0.000  4.159  0.038 
 H81 #20    N6 #7       2.641    0.538    0.951   -0.413    0.000  3.563  0.030 
 H81 #20    C71 #9      2.859    0.187    0.437   -0.250    0.000  3.599  0.028 
 H81 #20    N71 #10     3.199    0.015    0.150   -0.135    0.000  3.667  0.028 
 H81 #20    C9 #12      3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H81 #20    C10 #13     2.840    0.210    0.471   -0.261    0.000  3.599  0.028 
 H81 #20    C11 #14     3.881   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H82 #21    C5 #5       3.666   -0.027    0.024   -0.052    0.000  3.633  0.027 
 H82 #21    N6 #7       2.642    0.537    0.949   -0.412    0.000  3.563  0.030 
 H82 #21    C71 #9      3.575   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H82 #21    C9 #12      2.721    0.392    0.736   -0.343    0.000  3.599  0.028 
 H82 #21    H6 #19      2.608   -0.016    0.050   -0.066    0.000  2.792  0.021 
 H83 #22    N6 #7       3.370   -0.025    0.060   -0.085    0.000  3.563  0.030 
 H83 #22    C71 #9      2.993    0.077    0.263   -0.186    0.000  3.599  0.028 
 H83 #22    N71 #10     3.027    0.091    0.284   -0.193    0.000  3.667  0.028 
 H83 #22    C9 #12      2.765    0.314    0.624   -0.310    0.000  3.599  0.028 
 H83 #22    C10 #13     3.069    0.040    0.198   -0.158    0.000  3.599  0.028 
 H83 #22    C11 #14     2.972    0.091    0.286   -0.195    0.000  3.599  0.028 
 H91 #23    S1 #1       3.368    0.052    0.295   -0.242    0.000  3.929  0.044 
 H91 #23    N6 #7       3.412   -0.027    0.051   -0.079    0.000  3.563  0.030 
 H91 #23    C71 #9      2.910    0.138    0.361   -0.223    0.000  3.599  0.028 
 H91 #23    N71 #10     3.437   -0.022    0.063   -0.085    0.000  3.667  0.028 
 H91 #23    C8 #11      2.835    0.216    0.480   -0.264    0.000  3.599  0.028 
 H91 #23    C11 #14     2.961    0.098    0.297   -0.199    0.000  3.599  0.028 
 H91 #23    H83 #22     2.673   -0.005    0.080   -0.086    0.000  2.970  0.022 
 H92 #24    S1 #1       4.248   -0.037    0.016   -0.053    0.000  3.929  0.044 
 H92 #24    N6 #7       2.778    0.268    0.567   -0.299    0.000  3.563  0.030 
 H92 #24    C71 #9      3.586   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H92 #24    C8 #11      2.649    0.554    0.962   -0.407    0.000  3.599  0.028 
 H92 #24    H6 #19      2.776   -0.021    0.023   -0.044    0.000  2.792  0.021 
 H92 #24    H82 #21     2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H92 #24    H83 #22     2.971   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H93 #25    S1 #1       2.840    1.097    1.823   -0.726    0.000  3.929  0.044 
 H93 #25    C5 #5       3.712   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H93 #25    N6 #7       2.688    0.427    0.796   -0.368    0.000  3.563  0.030 
 H93 #25    C71 #9      2.950    0.106    0.310   -0.204    0.000  3.599  0.028 
 H93 #25    C8 #11      3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H101 #26   S1 #1       4.284   -0.036    0.014   -0.050    0.000  3.929  0.044 
 H101 #26   C3 #3       3.039    0.053    0.222   -0.169    0.000  3.599  0.028 
 H101 #26   N4 #4       2.482    1.110    1.724   -0.614    0.000  3.563  0.030 
 H101 #26   C5 #5       3.519   -0.026    0.041   -0.068    0.000  3.633  0.027 
 H101 #26   S5 #6       4.603   -0.029    0.010   -0.039    0.000  4.159  0.038 
 H101 #26   C7 #8       3.646   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H101 #26   C71 #9      2.731    0.374    0.710   -0.336    0.000  3.599  0.028 
 H101 #26   C8 #11      3.537   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H101 #26   C11 #14     3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H101 #26   H31 #17     2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H101 #26   H81 #20     2.905   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H102 #27   N4 #4       3.405   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H102 #27   C7 #8       3.297   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H102 #27   C71 #9      2.937    0.116    0.326   -0.210    0.000  3.599  0.028 
 H102 #27   C8 #11      2.639    0.581    0.999   -0.418    0.000  3.599  0.028 
 H102 #27   C11 #14     2.671    0.502    0.889   -0.387    0.000  3.599  0.028 
 H102 #27   H81 #20     2.239    0.313    0.582   -0.269    0.000  2.970  0.022 
 H102 #27   H83 #22     2.342    0.163    0.365   -0.202    0.000  2.970  0.022 
 H103 #28   N4 #4       3.777   -0.027    0.014   -0.041    0.000  3.563  0.030 
 H103 #28   C71 #9      3.407   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H103 #28   C11 #14     2.657    0.535    0.935   -0.400    0.000  3.599  0.028 
 H111 #29   S1 #1       4.063   -0.043    0.029   -0.071    0.000  3.929  0.044 
 H111 #29   C71 #9      3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H111 #29   C10 #13     2.618    0.641    1.081   -0.440    0.000  3.599  0.028 
 H111 #29   H102 #27    2.954   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H111 #29   H103 #28    2.403    0.104    0.275   -0.171    0.000  2.970  0.022 
 H112 #30   S1 #1       3.907   -0.045    0.048   -0.092    0.000  3.929  0.044 
 H112 #30   C7 #8       3.030    0.057    0.229   -0.172    0.000  3.599  0.028 
 H112 #30   C71 #9      2.850    0.198    0.453   -0.255    0.000  3.599  0.028 
 H112 #30   C8 #11      2.941    0.113    0.321   -0.208    0.000  3.599  0.028 
 H112 #30   C9 #12      3.231   -0.006    0.108   -0.113    0.000  3.599  0.028 
 H112 #30   C10 #13     2.719    0.397    0.742   -0.345    0.000  3.599  0.028 
 H112 #30   H83 #22     2.175    0.455    0.779   -0.324    0.000  2.970  0.022 
 H112 #30   H91 #23     2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H112 #30   H102 #27    2.535    0.030    0.150   -0.121    0.000  2.970  0.022 
 H112 #30   H103 #28    3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H113 #31   S1 #1       2.814    1.221    1.991   -0.770    0.000  3.929  0.044 
 H113 #31   C7 #8       3.434   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H113 #31   C71 #9      2.713    0.409    0.759   -0.350    0.000  3.599  0.028 
 H113 #31   C9 #12      3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H113 #31   C10 #13     3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H113 #31   H91 #23     2.693   -0.008    0.073   -0.082    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FENJOX

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C2 #2         3    N3 #3         9    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    N10 #10      10    C11 #11       3    S11 #12      16
 N12 #13      10    C13 #14       1    C14 #15       1    H41 #16       5
 H51 #17       5    H52 #18       5    H71 #19       5    H72 #20       5
 H81 #21       5    H82 #22       5    H83 #23       5    H91 #24       5
 H92 #25       5    H93 #26       5    H10 #27      28    H131 #28      5
 H132 #29      5    H133 #30      5    H141 #31      5    H142 #32      5
 H143 #33      5    H1 #34        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C2 #2       C=N    N3 #3       N=C    C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     N10 #10     NC=S   C11 #11     C=SN   S11 #12     S=C 
 N12 #13     NC=S   C13 #14     CR     C14 #15     CR     H41 #16     HC  
 H51 #17     HC     H52 #18     HC     H71 #19     HC     H72 #20     HC  
 H81 #21     HC     H82 #22     HC     H83 #23     HC     H91 #24     HC  
 H92 #25     HC     H93 #26     HC     H10 #27     HNCS   H131 #28    HC  
 H132 #29    HC     H133 #30    HC     H141 #31    HC     H142 #32    HC  
 H143 #33    HC     H1 #34      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    C2 #2      0.530    N3 #3     -0.696    C4 #4      0.246
 C5 #5      0.230    C6 #6      0.361    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N10 #10   -0.730    C11 #11    0.500    S11 #12   -0.380
 N12 #13   -0.660    C13 #14    0.300    C14 #15    0.300    H41 #16    0.000
 H51 #17    0.000    H52 #18    0.000    H71 #19    0.000    H72 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H83 #23    0.000    H91 #24    0.000
 H92 #25    0.000    H93 #26    0.000    H10 #27    0.370    H131 #28   0.000
 H132 #29   0.000    H133 #30   0.000    H141 #31   0.000    H142 #32   0.000
 H143 #33   0.000    H1 #34     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N10 #10    0.000    C11 #11    0.000    S11 #12    0.000
 N12 #13    0.000    C13 #14    0.000    C14 #15    0.000    H41 #16    0.000
 H51 #17    0.000    H52 #18    0.000    H71 #19    0.000    H72 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H83 #23    0.000    H91 #24    0.000
 H92 #25    0.000    H93 #26    0.000    H10 #27    0.000    H131 #28   0.000
 H132 #29   0.000    H133 #30   0.000    H141 #31   0.000    H142 #32   0.000
 H143 #33   0.000    H1 #34     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.49167
 
 Bond Stretching          4.08202
 Angle Bending           11.85622
 Out-of-Plane Bending    -0.25519
 Stretch-Bend             1.10879
 Bond Torsion
     Rotatable Bonds      3.56033
     Ring Bonds          -0.50064
     Total Torsion        3.05970
 Nonbonded
     vdW Repulsion       66.64760
     vdW Attraction     -38.78318
     Net vdW             27.86442
 Electrostatic          -45.22429
 
     RMS gradient =  2.78E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         15    3     0      1.754    1.748    0.006     0.009     3.536
 S1 #1      C5 #5         15    1     0      1.799    1.805   -0.006     0.007     2.893
 C2 #2      N3 #3          3    9     0      1.302    1.290    0.012     0.096    10.077
 C2 #2      C6 #6          3    1     0      1.553    1.492    0.061     0.999     4.190
 N3 #3      C4 #4          9    1     0      1.477    1.458    0.019     0.125     4.763
 C4 #4      C5 #5          1    1     0      1.518    1.508    0.010     0.032     4.258
 C4 #4      H41 #16        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H1 #34         1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #5      H51 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #5      H52 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #6      C7 #7          1    1     0      1.547    1.508    0.039     0.430     4.258
 C6 #6      C9 #9          1    1     0      1.537    1.508    0.029     0.247     4.258
 C6 #6      N10 #10        1   10     0      1.493    1.436    0.057     0.974     4.664
 C7 #7      C8 #8          1    1     0      1.526    1.508    0.018     0.097     4.258
 C7 #7      H71 #19        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #7      H72 #20        1    5     0      1.097    1.093    0.004     0.006     4.766
 C8 #8      H81 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #8      H82 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #8      H83 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H91 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #9      H92 #25        1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #9      H93 #26        1    5     0      1.093    1.093    0.000     0.000     4.766
 N10 #10    C11 #11       10    3     0      1.376    1.369    0.007     0.021     5.829
 N10 #10    H10 #27       10   28     0      1.016    1.015    0.001     0.001     6.663
 C11 #11    S11 #12        3   16     0      1.677    1.665    0.012     0.052     4.735
 C11 #11    N12 #13        3   10     0      1.406    1.369    0.037     0.534     5.829
 N12 #13    C13 #14       10    1     0      1.462    1.436    0.026     0.215     4.664
 N12 #13    C14 #15       10    1     0      1.462    1.436    0.026     0.217     4.664
 C13 #14    H131 #28       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C13 #14    H132 #29       1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #14    H133 #30       1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #15    H141 #31       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #15    H142 #32       1    5     0      1.093    1.093    0.000     0.000     4.766
 C14 #15    H143 #33       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.0820


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5     3   15    1    0      89.941     97.326     -7.385      1.666      1.325
 S1   C2 #2      N3    15    3    9    0     116.707    119.679     -2.972      0.205      1.036
 S1   C2 #2      C6    15    3    1    0     121.015    113.612      7.403      1.167      1.024
 N3   C2 #2      C6     9    3    1    0     122.278    119.788      2.490      0.131      0.978
 C2   N3 #3      C4     3    9    1    0     109.534    106.409      3.125      0.184      0.878
 N3   C4 #4      C5     9    1    1    0     110.045    108.194      1.851      0.084      1.136
 N3   C4 #4      H41    9    1    5    0     109.514    109.894     -0.380      0.002      0.733
 N3   C4 #4      H1     9    1    5    0     108.879    109.894     -1.015      0.017      0.733
 C5   C4 #4      H41    1    1    5    0     110.013    110.549     -0.536      0.004      0.636
 C5   C4 #4      H1     1    1    5    0     111.174    110.549      0.625      0.005      0.636
 H41  C4 #4      H1     5    1    5    0     107.155    108.836     -1.681      0.032      0.516
 S1   C5 #5      C4    15    1    1    0     102.383    107.397     -5.014      0.424      0.743
 S1   C5 #5      H51   15    1    5    0     109.042    109.609     -0.567      0.004      0.576
 S1   C5 #5      H52   15    1    5    0     112.447    109.609      2.838      0.100      0.576
 C4   C5 #5      H51    1    1    5    0     110.953    110.549      0.404      0.002      0.636
 C4   C5 #5      H52    1    1    5    0     112.503    110.549      1.954      0.053      0.636
 H51  C5 #5      H52    5    1    5    0     109.334    108.836      0.498      0.003      0.516
 C2   C6 #6      C7     3    1    1    0     109.416    107.517      1.899      0.061      0.777
 C2   C6 #6      C9     3    1    1    0     108.537    107.517      1.020      0.018      0.777
 C2   C6 #6      N10    3    1   10    0     103.672    102.655      1.017      0.014      0.634
 C7   C6 #6      C9     1    1    1    0     111.377    109.608      1.769      0.058      0.851
 C7   C6 #6      N10    1    1   10    0     113.100    109.960      3.140      0.222      1.050
 C9   C6 #6      N10    1    1   10    0     110.377    109.960      0.417      0.004      1.050
 C6   C7 #7      C8     1    1    1    0     114.492    109.608      4.884      0.430      0.851
 C6   C7 #7      H71    1    1    5    0     110.629    110.549      0.080      0.000      0.636
 C6   C7 #7      H72    1    1    5    0     109.972    110.549     -0.577      0.005      0.636
 C8   C7 #7      H71    1    1    5    0     108.203    110.549     -2.346      0.078      0.636
 C8   C7 #7      H72    1    1    5    0     107.989    110.549     -2.560      0.093      0.636
 H71  C7 #7      H72    5    1    5    0     105.097    108.836     -3.739      0.162      0.516
 C7   C8 #8      H81    1    1    5    0     111.654    110.549      1.105      0.017      0.636
 C7   C8 #8      H82    1    1    5    0     111.627    110.549      1.078      0.016      0.636
 C7   C8 #8      H83    1    1    5    0     109.797    110.549     -0.752      0.008      0.636
 H81  C8 #8      H82    5    1    5    0     108.442    108.836     -0.394      0.002      0.516
 H81  C8 #8      H83    5    1    5    0     107.584    108.836     -1.252      0.018      0.516
 H82  C8 #8      H83    5    1    5    0     107.568    108.836     -1.268      0.018      0.516
 C6   C9 #9      H91    1    1    5    0     111.868    110.549      1.319      0.024      0.636
 C6   C9 #9      H92    1    1    5    0     110.920    110.549      0.371      0.002      0.636
 C6   C9 #9      H93    1    1    5    0     112.487    110.549      1.938      0.052      0.636
 H91  C9 #9      H92    5    1    5    0     107.478    108.836     -1.358      0.021      0.516
 H91  C9 #9      H93    5    1    5    0     106.424    108.836     -2.412      0.067      0.516
 H92  C9 #9      H93    5    1    5    0     107.374    108.836     -1.462      0.024      0.516
 C6   N10 #10    C11    1   10    3    0     133.588    119.600     13.988      3.178      0.821
 C6   N10 #10    H10    1   10   28    0     111.046    120.066     -9.020      1.046      0.552
 C11  N10 #10    H10    3   10   28    0     114.062    120.277     -6.215      0.508      0.575
 N10  C11 #11    S11   10    3   16    0     124.454    123.150      1.304      0.037      1.005
 N10  C11 #11    N12   10    3   10    0     112.384    114.923     -2.539      0.232      1.612
 S11  C11 #11    N12   16    3   10    0     123.161    123.150      0.011      0.000      1.005
 C11  N12 #13    C13    3   10    1    0     122.261    119.600      2.661      0.125      0.821
 C11  N12 #13    C14    3   10    1    0     122.666    119.600      3.066      0.166      0.821
 C13  N12 #13    C14    1   10    1    0     114.424    117.909     -3.485      0.305      1.117
 N12  C13 #14    H131  10    1    5    0     111.799    107.646      4.153      0.272      0.740
 N12  C13 #14    H132  10    1    5    0     108.757    107.646      1.111      0.020      0.740
 N12  C13 #14    H133  10    1    5    0     109.074    107.646      1.428      0.033      0.740
 H131 C13 #14    H132   5    1    5    0     109.782    108.836      0.946      0.010      0.516
 H131 C13 #14    H133   5    1    5    0     107.901    108.836     -0.935      0.010      0.516
 H132 C13 #14    H133   5    1    5    0     109.501    108.836      0.665      0.005      0.516
 N12  C14 #15    H141  10    1    5    0     108.430    107.646      0.784      0.010      0.740
 N12  C14 #15    H142  10    1    5    0     112.278    107.646      4.632      0.337      0.740
 N12  C14 #15    H143  10    1    5    0     109.133    107.646      1.487      0.035      0.740
 H141 C14 #15    H142   5    1    5    0     109.922    108.836      1.086      0.013      0.516
 H141 C14 #15    H143   5    1    5    0     109.418    108.836      0.582      0.004      0.516
 H142 C14 #15    H143   5    1    5    0     107.626    108.836     -1.210      0.017      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.8562


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C5     3   15    1    0      89.941     -7.385      0.006     -0.033      0.300
 C5   S1 #1      C2     1   15    3    0      89.941     -7.385     -0.006      0.033      0.300
 S1   C2 #2      N3    15    3    9    0     116.707     -2.972      0.006     -0.022      0.500
 N3   C2 #2      S1     9    3   15    0     116.707     -2.972      0.012     -0.026      0.300
 S1   C2 #2      C6    15    3    1    0     121.015      7.403      0.006      0.056      0.500
 C6   C2 #2      S1     1    3   15    0     121.015      7.403      0.061      0.341      0.300
 N3   C2 #2      C6     9    3    1    0     122.278      2.490      0.012      0.022      0.300
 C6   C2 #2      N3     1    3    9    0     122.278      2.490      0.061      0.115      0.300
 C2   N3 #3      C4     3    9    1    0     109.534      3.125      0.012      0.053      0.580
 C4   N3 #3      C2     1    9    3    0     109.534      3.125      0.019      0.050      0.326
 N3   C4 #4      C5     9    1    1    0     110.045      1.851      0.019      0.027      0.300
 C5   C4 #4      N3     1    1    9    0     110.045      1.851      0.010      0.014      0.300
 N3   C4 #4      H41    9    1    5    0     109.514     -0.380      0.019     -0.008      0.418
 H41  C4 #4      N3     5    1    9    0     109.514     -0.380      0.002      0.000      0.040
 N3   C4 #4      H1     9    1    5    0     108.879     -1.015      0.019     -0.021      0.418
 H1   C4 #4      N3     5    1    9    0     108.879     -1.015      0.004      0.000      0.040
 C5   C4 #4      H41    1    1    5    0     110.013     -0.536      0.010     -0.003      0.227
 H41  C4 #4      C5     5    1    1    0     110.013     -0.536      0.002      0.000      0.070
 C5   C4 #4      H1     1    1    5    0     111.174      0.625      0.010      0.004      0.227
 H1   C4 #4      C5     5    1    1    0     111.174      0.625      0.004      0.000      0.070
 H41  C4 #4      H1     5    1    5    0     107.155     -1.681      0.002     -0.001      0.115
 H1   C4 #4      H41    5    1    5    0     107.155     -1.681      0.004     -0.002      0.115
 S1   C5 #5      C4    15    1    1    0     102.383     -5.014     -0.006      0.016      0.217
 C4   C5 #5      S1     1    1   15    0     102.383     -5.014      0.010     -0.018      0.139
 S1   C5 #5      H51   15    1    5    0     109.042     -0.567     -0.006      0.002      0.255
 H51  C5 #5      S1     5    1   15    0     109.042     -0.567      0.001      0.000      0.018
 S1   C5 #5      H52   15    1    5    0     112.447      2.838     -0.006     -0.011      0.255
 H52  C5 #5      S1     5    1   15    0     112.447      2.838      0.000      0.000      0.018
 C4   C5 #5      H51    1    1    5    0     110.953      0.404      0.010      0.002      0.227
 H51  C5 #5      C4     5    1    1    0     110.953      0.404      0.001      0.000      0.070
 C4   C5 #5      H52    1    1    5    0     112.503      1.954      0.010      0.011      0.227
 H52  C5 #5      C4     5    1    1    0     112.503      1.954      0.000      0.000      0.070
 H51  C5 #5      H52    5    1    5    0     109.334      0.498      0.001      0.000      0.115
 H52  C5 #5      H51    5    1    5    0     109.334      0.498      0.000      0.000      0.115
 C2   C6 #6      C7     3    1    1    0     109.416      1.899      0.061      0.027      0.092
 C7   C6 #6      C2     1    1    3    0     109.416      1.899      0.039      0.039      0.211
 C2   C6 #6      C9     3    1    1    0     108.537      1.020      0.061      0.014      0.092
 C9   C6 #6      C2     1    1    3    0     108.537      1.020      0.029      0.016      0.211
 C2   C6 #6      N10    3    1   10    0     103.672      1.017      0.061      0.006      0.038
 N10  C6 #6      C2    10    1    3    0     103.672      1.017      0.057      0.028      0.195
 C7   C6 #6      C9     1    1    1    0     111.377      1.769      0.039      0.036      0.206
 C9   C6 #6      C7     1    1    1    0     111.377      1.769      0.029      0.027      0.206
 C7   C6 #6      N10    1    1   10    0     113.100      3.140      0.039      0.057      0.187
 N10  C6 #6      C7    10    1    1    0     113.100      3.140      0.057      0.152      0.338
 C9   C6 #6      N10    1    1   10    0     110.377      0.417      0.029      0.006      0.187
 N10  C6 #6      C9    10    1    1    0     110.377      0.417      0.057      0.020      0.338
 C6   C7 #7      C8     1    1    1    0     114.492      4.884      0.039      0.098      0.206
 C8   C7 #7      C6     1    1    1    0     114.492      4.884      0.018      0.046      0.206
 C6   C7 #7      H71    1    1    5    0     110.629      0.080      0.039      0.002      0.227
 H71  C7 #7      C6     5    1    1    0     110.629      0.080      0.001      0.000      0.070
 C6   C7 #7      H72    1    1    5    0     109.972     -0.577      0.039     -0.013      0.227
 H72  C7 #7      C6     5    1    1    0     109.972     -0.577      0.004      0.000      0.070
 C8   C7 #7      H71    1    1    5    0     108.203     -2.346      0.018     -0.024      0.227
 H71  C7 #7      C8     5    1    1    0     108.203     -2.346      0.001     -0.001      0.070
 C8   C7 #7      H72    1    1    5    0     107.989     -2.560      0.018     -0.026      0.227
 H72  C7 #7      C8     5    1    1    0     107.989     -2.560      0.004     -0.002      0.070
 H71  C7 #7      H72    5    1    5    0     105.097     -3.739      0.001     -0.001      0.115
 H72  C7 #7      H71    5    1    5    0     105.097     -3.739      0.004     -0.004      0.115
 C7   C8 #8      H81    1    1    5    0     111.654      1.105      0.018      0.011      0.227
 H81  C8 #8      C7     5    1    1    0     111.654      1.105      0.001      0.000      0.070
 C7   C8 #8      H82    1    1    5    0     111.627      1.078      0.018      0.011      0.227
 H82  C8 #8      C7     5    1    1    0     111.627      1.078      0.001      0.000      0.070
 C7   C8 #8      H83    1    1    5    0     109.797     -0.752      0.018     -0.008      0.227
 H83  C8 #8      C7     5    1    1    0     109.797     -0.752      0.002      0.000      0.070
 H81  C8 #8      H82    5    1    5    0     108.442     -0.394      0.001      0.000      0.115
 H82  C8 #8      H81    5    1    5    0     108.442     -0.394      0.001      0.000      0.115
 H81  C8 #8      H83    5    1    5    0     107.584     -1.252      0.001      0.000      0.115
 H83  C8 #8      H81    5    1    5    0     107.584     -1.252      0.002     -0.001      0.115
 H82  C8 #8      H83    5    1    5    0     107.568     -1.268      0.001      0.000      0.115
 H83  C8 #8      H82    5    1    5    0     107.568     -1.268      0.002     -0.001      0.115
 C6   C9 #9      H91    1    1    5    0     111.868      1.319      0.029      0.022      0.227
 H91  C9 #9      C6     5    1    1    0     111.868      1.319      0.002      0.001      0.070
 C6   C9 #9      H92    1    1    5    0     110.920      0.371      0.029      0.006      0.227
 H92  C9 #9      C6     5    1    1    0     110.920      0.371      0.004      0.000      0.070
 C6   C9 #9      H93    1    1    5    0     112.487      1.938      0.029      0.032      0.227
 H93  C9 #9      C6     5    1    1    0     112.487      1.938      0.000      0.000      0.070
 H91  C9 #9      H92    5    1    5    0     107.478     -1.358      0.002     -0.001      0.115
 H92  C9 #9      H91    5    1    5    0     107.478     -1.358      0.004     -0.001      0.115
 H91  C9 #9      H93    5    1    5    0     106.424     -2.412      0.002     -0.002      0.115
 H93  C9 #9      H91    5    1    5    0     106.424     -2.412      0.000      0.000      0.115
 H92  C9 #9      H93    5    1    5    0     107.374     -1.462      0.004     -0.002      0.115
 H93  C9 #9      H92    5    1    5    0     107.374     -1.462      0.000      0.000      0.115
 C6   N10 #10    C11    1   10    3    0     133.588     13.988      0.057     -0.042     -0.021
 C11  N10 #10    C6     3   10    1    0     133.588     13.988      0.007      0.086      0.340
 C6   N10 #10    H10    1   10   28    0     111.046     -9.020      0.057     -0.200      0.155
 H10  N10 #10    C6    28   10    1    0     111.046     -9.020      0.001      0.001     -0.051
 C11  N10 #10    H10    3   10   28    0     114.062     -6.215      0.007     -0.015      0.137
 H10  N10 #10    C11   28   10    3    0     114.062     -6.215      0.001     -0.001      0.066
 N10  C11 #11    S11   10    3   16    0     124.454      1.304      0.007      0.007      0.300
 S11  C11 #11    N10   16    3   10    0     124.454      1.304      0.012      0.020      0.500
 N10  C11 #11    N12   10    3   10    0     112.384     -2.539      0.007     -0.048      1.050
 N12  C11 #11    N10   10    3   10    0     112.384     -2.539      0.037     -0.248      1.050
 S11  C11 #11    N12   16    3   10    0     123.161      0.011      0.012      0.000      0.500
 N12  C11 #11    S11   10    3   16    0     123.161      0.011      0.037      0.000      0.300
 C11  N12 #13    C13    3   10    1    0     122.261      2.661      0.037      0.084      0.340
 C13  N12 #13    C11    1   10    3    0     122.261      2.661      0.026     -0.004     -0.021
 C11  N12 #13    C14    3   10    1    0     122.666      3.066      0.037      0.097      0.340
 C14  N12 #13    C11    1   10    3    0     122.666      3.066      0.026     -0.004     -0.021
 C13  N12 #13    C14    1   10    1    0     114.424     -3.485      0.026     -0.014      0.063
 C14  N12 #13    C13    1   10    1    0     114.424     -3.485      0.026     -0.014      0.063
 N12  C13 #14    H131  10    1    5    0     111.799      4.153      0.026      0.071      0.261
 H131 C13 #14    N12    5    1   10    0     111.799      4.153     -0.001      0.000      0.043
 N12  C13 #14    H132  10    1    5    0     108.757      1.111      0.026      0.019      0.261
 H132 C13 #14    N12    5    1   10    0     108.757      1.111      0.001      0.000      0.043
 N12  C13 #14    H133  10    1    5    0     109.074      1.428      0.026      0.024      0.261
 H133 C13 #14    N12    5    1   10    0     109.074      1.428      0.002      0.000      0.043
 H131 C13 #14    H132   5    1    5    0     109.782      0.946     -0.001      0.000      0.115
 H132 C13 #14    H131   5    1    5    0     109.782      0.946      0.001      0.000      0.115
 H131 C13 #14    H133   5    1    5    0     107.901     -0.935     -0.001      0.000      0.115
 H133 C13 #14    H131   5    1    5    0     107.901     -0.935      0.002      0.000      0.115
 H132 C13 #14    H133   5    1    5    0     109.501      0.665      0.001      0.000      0.115
 H133 C13 #14    H132   5    1    5    0     109.501      0.665      0.002      0.000      0.115
 N12  C14 #15    H141  10    1    5    0     108.430      0.784      0.026      0.013      0.261
 H141 C14 #15    N12    5    1   10    0     108.430      0.784      0.001      0.000      0.043
 N12  C14 #15    H142  10    1    5    0     112.278      4.632      0.026      0.079      0.261
 H142 C14 #15    N12    5    1   10    0     112.278      4.632      0.000      0.000      0.043
 N12  C14 #15    H143  10    1    5    0     109.133      1.487      0.026      0.025      0.261
 H143 C14 #15    N12    5    1   10    0     109.133      1.487      0.002      0.000      0.043
 H141 C14 #15    H142   5    1    5    0     109.922      1.086      0.001      0.000      0.115
 H142 C14 #15    H141   5    1    5    0     109.922      1.086      0.000      0.000      0.115
 H141 C14 #15    H143   5    1    5    0     109.418      0.582      0.001      0.000      0.115
 H143 C14 #15    H141   5    1    5    0     109.418      0.582      0.002      0.000      0.115
 H142 C14 #15    H143   5    1    5    0     107.626     -1.210      0.000      0.000      0.115
 H143 C14 #15    H142   5    1    5    0     107.626     -1.210      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1088


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   N3   C6 #6         15  3  9  1        -0.111       0.000      0.130
 S1   C2   C6   N3 #3         15  3  1  9         0.116       0.000      0.130
 N3   C2   C6   S1 #1          9  3  1 15        -0.118       0.000      0.130
 C6   N10  C11  H10 #27        1 10  3 28        13.240      -0.077     -0.020
 C6   N10  H10  C11 #11        1 10 28  3       -10.239      -0.046     -0.020
 C11  N10  H10  C6 #6          3 10 28  1        10.468      -0.048     -0.020
 N10  C11  S11  N12 #13       10  3 16 10        -0.163       0.000      0.130
 N10  C11  N12  S11 #12       10  3 10 16         0.145       0.000      0.130
 S11  C11  N12  N10 #10       16  3 10 10        -0.160       0.000      0.130
 C11  N12  C13  C14 #15        3 10  1  1        -8.200      -0.029     -0.020
 C11  N12  C14  C13 #14        3 10  1  1         8.238      -0.030     -0.020
 C13  N12  C14  C11 #11        1 10  1  3        -7.612      -0.025     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2552


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      N3 #3      C4       15   3   9   1     5       3.152     0.036   0.000  12.000   0.000
 S1   C2 #2      C6 #6      C7       15   3   1   1     0     -64.988     0.334   0.000   0.400   0.300
 S1   C2 #2      C6 #6      C9       15   3   1   1     0      56.735     0.282   0.000   0.400   0.300
 S1   C2 #2      C6 #6      N10      15   3   1  10     0     174.091     0.011   0.000   0.400   0.300
 S1   C5 #5      C4 #4      N3       15   1   1   9     5      34.865     0.482   0.200  -0.800   1.500
 S1   C5 #5      C4 #4      H41      15   1   1   5     0     155.617     0.071   1.142  -0.644   0.367
 S1   C5 #5      C4 #4      H1       15   1   1   5     0     -85.847     0.116   1.142  -0.644   0.367
 C2   S1 #1      C5 #5      C4        3  15   1   1     5     -27.383     0.191   0.000   0.000   0.336
 C2   S1 #1      C5 #5      H51       3  15   1   5     0      90.203     0.202   0.000   0.000   0.400
 C2   S1 #1      C5 #5      H52       3  15   1   5     0    -148.360     0.217   0.000   0.000   0.400
 C2   N3 #3      C4 #4      C5        3   9   1   1     5     -25.729     0.000   0.000   0.000   0.000
 C2   N3 #3      C4 #4      H41       3   9   1   5     0    -146.780    -0.289   0.204  -0.335  -0.352
 C2   N3 #3      C4 #4      H1        3   9   1   5     0      96.353    -0.474   0.204  -0.335  -0.352
 C2   C6 #6      C7 #7      C8        3   1   1   1     0     -62.449    -0.074   0.066  -0.156   0.143
 C2   C6 #6      C7 #7      H71       3   1   1   5     0     174.983     0.000  -0.256   0.058   0.000
 C2   C6 #6      C7 #7      H72       3   1   1   5     0      59.329    -0.150  -0.256   0.058   0.000
 C2   C6 #6      C9 #9      H91       3   1   1   5     0     -63.962    -0.137  -0.256   0.058   0.000
 C2   C6 #6      C9 #9      H92       3   1   1   5     0      56.031    -0.160  -0.256   0.058   0.000
 C2   C6 #6      C9 #9      H93       3   1   1   5     0     176.311     0.000  -0.256   0.058   0.000
 C2   C6 #6      N10 #10    C11       3   1  10   3     0    -179.963     0.000   3.100  -2.529   1.494
 C2   C6 #6      N10 #10    H10       3   1  10  28     0      14.243     0.443   0.079   0.280   0.402
 N3   C2 #2      S1 #1      C5        9   3  15   1     5      15.841     0.106   0.000   1.423   0.000
 N3   C2 #2      C6 #6      C7        9   3   1   1     0     114.875     0.624   0.000   0.400   0.300
 N3   C2 #2      C6 #6      C9        9   3   1   1     0    -123.402     0.576   0.000   0.400   0.300
 N3   C2 #2      C6 #6      N10       9   3   1  10     0      -6.046     0.297   0.000   0.400   0.300
 N3   C4 #4      C5 #5      H51       9   1   1   5     0     -81.352     0.084   0.000   0.000   0.300
 N3   C4 #4      C5 #5      H52       9   1   1   5     0     155.803     0.105   0.000   0.000   0.300
 C4   N3 #3      C2 #2      C6        1   9   3   1     0    -176.717     0.052   0.000  16.000   0.000
 C5   S1 #1      C2 #2      C6        1  15   3   1     0    -164.288     0.104   0.000   1.423   0.000
 C6   C7 #7      C8 #8      H81       1   1   1   5     0     -60.981    -0.007   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      H82       1   1   1   5     0      60.589    -0.002   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      H83       1   1   1   5     0     179.785     0.000   0.639  -0.630   0.264
 C6   N10 #10    C11 #11    S11       1  10   3  16     0      -3.057     0.017   0.000   6.000   0.000
 C6   N10 #10    C11 #11    N12       1  10   3  10     0     176.767     0.019   0.000   6.000   0.000
 C7   C6 #6      C9 #9      H91       1   1   1   5     0      56.552     0.059   0.639  -0.630   0.264
 C7   C6 #6      C9 #9      H92       1   1   1   5     0     176.546     0.000   0.639  -0.630   0.264
 C7   C6 #6      C9 #9      H93       1   1   1   5     0     -63.175    -0.036   0.639  -0.630   0.264
 C7   C6 #6      N10 #10    C11       1   1  10   3     0      61.634    -0.218  -1.027   0.694   0.948
 C7   C6 #6      N10 #10    H10       1   1  10  28     0    -104.160     0.124   0.552  -0.380   0.326
 C8   C7 #7      C6 #6      C9        1   1   1   1     0     177.554     0.003   0.103   0.681   0.332
 C8   C7 #7      C6 #6      N10       1   1   1  10     0      52.561     0.011   0.000   0.000   0.300
 C9   C6 #6      C7 #7      H71       1   1   1   5     0      54.986     0.085   0.639  -0.630   0.264
 C9   C6 #6      C7 #7      H72       1   1   1   5     0     -60.667    -0.003   0.639  -0.630   0.264
 C9   C6 #6      N10 #10    C11       1   1  10   3     0     -63.899    -0.170  -1.027   0.694   0.948
 C9   C6 #6      N10 #10    H10       1   1  10  28     0     130.307     0.179   0.552  -0.380   0.326
 N10  C6 #6      C7 #7      H71      10   1   1   5     0     -70.007     0.029   0.000   0.000   0.427
 N10  C6 #6      C7 #7      H72      10   1   1   5     0     174.340     0.009   0.000   0.000   0.427
 N10  C6 #6      C9 #9      H91      10   1   1   5     0    -176.946     0.003   0.000   0.000   0.427
 N10  C6 #6      C9 #9      H92      10   1   1   5     0     -56.953     0.003   0.000   0.000   0.427
 N10  C6 #6      C9 #9      H93      10   1   1   5     0      63.327     0.003   0.000   0.000   0.427
 N10  C11 #11    N12 #13    C13      10   3  10   1     0     162.460     0.545   0.000   6.000   0.000
 N10  C11 #11    N12 #13    C14      10   3  10   1     0     -27.295     1.262   0.000   6.000   0.000
 C11  N12 #13    C13 #14    H131      3  10   1   5     0     -28.499    -1.650  -2.099   1.363   0.021
 C11  N12 #13    C13 #14    H132      3  10   1   5     0      92.885     0.375  -2.099   1.363   0.021
 C11  N12 #13    C13 #14    H133      3  10   1   5     0    -147.746     0.238  -2.099   1.363   0.021
 C11  N12 #13    C14 #15    H141      3  10   1   5     0     108.256     0.528  -2.099   1.363   0.021
 C11  N12 #13    C14 #15    H142      3  10   1   5     0     -13.389    -1.979  -2.099   1.363   0.021
 C11  N12 #13    C14 #15    H143      3  10   1   5     0    -132.631     0.418  -2.099   1.363   0.021
 S11  C11 #11    N10 #10    H10      16   3  10  28     0     162.416     0.548   0.000   6.000   0.000
 S11  C11 #11    N12 #13    C13      16   3  10   1     0     -17.714     0.555   0.000   6.000   0.000
 S11  C11 #11    N12 #13    C14      16   3  10   1     0     152.531     1.277   0.000   6.000   0.000
 N12  C11 #11    N10 #10    H10      10   3  10  28     0     -17.760     1.357   0.000   3.495   1.291
 C13  N12 #13    C14 #15    H141      1  10   1   5     0     -80.798     0.209   0.000   0.000   0.779
 C13  N12 #13    C14 #15    H142      1  10   1   5     0     157.557     0.239   0.000   0.000   0.779
 C13  N12 #13    C14 #15    H143      1  10   1   5     0      38.315     0.225   0.000   0.000   0.779
 C14  N12 #13    C13 #14    H131      1  10   1   5     0     160.513     0.186   0.000   0.000   0.779
 C14  N12 #13    C13 #14    H132      1  10   1   5     0     -78.102     0.162   0.000   0.000   0.779
 C14  N12 #13    C13 #14    H133      1  10   1   5     0      41.267     0.173   0.000   0.000   0.779
 H41  C4 #4      C5 #5      H51       5   1   1   5     0      39.400    -0.224   0.284  -1.386   0.314
 H41  C4 #4      C5 #5      H52       5   1   1   5     0     -83.445    -1.106   0.284  -1.386   0.314
 H51  C5 #5      C4 #4      H1        5   1   1   5     0     157.937    -0.092   0.284  -1.386   0.314
 H52  C5 #5      C4 #4      H1        5   1   1   5     0      35.091    -0.084   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H81       5   1   1   5     0      62.893    -0.890   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H82       5   1   1   5     0    -175.537    -0.004   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H83       5   1   1   5     0     -56.341    -0.737   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H81       5   1   1   5     0     176.162    -0.003   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H82       5   1   1   5     0     -62.268    -0.877   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H83       5   1   1   5     0      56.928    -0.752   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.0597


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -13.800    27.864    66.648   -38.783   -45.224     3.560

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      C4 #4       3.769   -0.062    0.118   -0.181    5.793  3.938  0.068 
 C6 #6      C5 #5       4.017   -0.067    0.053   -0.119    5.086  3.938  0.068 
 C7 #7      S1 #1       3.371    0.662    1.698   -1.036    0.000  4.180  0.128 
 C7 #7      N3 #3       3.510   -0.028    0.232   -0.261    0.000  3.867  0.069 
 C8 #8      S1 #1       4.004   -0.118    0.221   -0.340    0.000  4.180  0.128 
 C8 #8      C2 #2       3.076    0.650    1.348   -0.699    0.000  3.961  0.068 
 C8 #8      N3 #3       3.622   -0.054    0.158   -0.212    0.000  3.867  0.069 
 C9 #9      S1 #1       3.264    1.126    2.399   -1.273    0.000  4.180  0.128 
 C9 #9      N3 #3       3.549   -0.039    0.203   -0.243    0.000  3.867  0.069 
 C9 #9      C5 #5       4.493   -0.045    0.012   -0.057    0.000  3.938  0.068 
 C9 #9      C8 #8       3.932   -0.068    0.069   -0.137    0.000  3.938  0.068 
 N10 #10    S1 #1       4.074   -0.128    0.171   -0.299   16.358  4.162  0.130 
 N10 #10    N3 #3       2.628    3.236    4.900   -1.664   47.259  3.841  0.072 
 N10 #10    C4 #4       4.102   -0.065    0.038   -0.103  -14.366  3.914  0.070 
 N10 #10    C8 #8       3.024    0.722    1.467   -0.744    0.000  3.914  0.070 
 C11 #11    C2 #2       3.764   -0.058    0.139   -0.196   17.303  3.984  0.068 
 C11 #11    N3 #3       3.936   -0.068    0.060   -0.128  -28.989  3.892  0.069 
 C11 #11    C7 #7       3.311    0.166    0.600   -0.434    0.000  3.961  0.068 
 C11 #11    C8 #8       3.707   -0.053    0.156   -0.209    0.000  3.961  0.068 
 C11 #11    C9 #9       3.266    0.226    0.701   -0.474    0.000  3.961  0.068 
 S11 #12    C2 #2       4.823   -0.094    0.035   -0.129  -13.726  4.387  0.120 
 S11 #12    C6 #6       3.369    1.269    2.549   -1.280   -9.996  4.372  0.118 
 S11 #12    C7 #7       3.541    0.565    1.494   -0.929    0.000  4.372  0.118 
 S11 #12    C8 #8       4.152   -0.104    0.227   -0.331    0.000  4.372  0.118 
 S11 #12    C9 #9       3.578    0.461    1.330   -0.868    0.000  4.372  0.118 
 N12 #13    N3 #3       4.359   -0.049    0.014   -0.063   34.608  3.841  0.072 
 N12 #13    C6 #6       3.784   -0.067    0.107   -0.174  -15.487  3.914  0.070 
 N12 #13    C9 #9       4.459   -0.047    0.013   -0.059    0.000  3.914  0.070 
 C13 #14    N10 #10     3.673   -0.056    0.156   -0.211  -14.655  3.914  0.070 
 C13 #14    S11 #12     3.135    3.197    5.225   -2.028   -8.918  4.372  0.118 
 C14 #15    C2 #2       4.546   -0.044    0.011   -0.055   11.492  3.961  0.068 
 C14 #15    N3 #3       3.986   -0.067    0.047   -0.114  -17.186  3.867  0.069 
 C14 #15    C6 #6       4.202   -0.059    0.029   -0.089    8.463  3.938  0.068 
 C14 #15    N10 #10     2.783    2.080    3.345   -1.265  -19.262  3.914  0.070 
 C14 #15    S11 #12     4.030   -0.073    0.328   -0.402   -6.961  4.372  0.118 
 H41 #16    S1 #1       3.555   -0.016    0.155   -0.171    0.000  3.929  0.044 
 H41 #16    C2 #2       3.143    0.023    0.163   -0.141    0.000  3.633  0.027 
 H51 #17    C2 #2       2.967    0.112    0.317   -0.205    0.000  3.633  0.027 
 H51 #17    N3 #3       2.895    0.090    0.300   -0.210    0.000  3.489  0.031 
 H51 #17    H41 #16     2.387    0.118    0.297   -0.178    0.000  2.970  0.022 
 H52 #18    C2 #2       3.467   -0.025    0.050   -0.075    0.000  3.633  0.027 
 H52 #18    N3 #3       3.387   -0.030    0.045   -0.076    0.000  3.489  0.031 
 H52 #18    H41 #16     2.680   -0.007    0.078   -0.084    0.000  2.970  0.022 
 H71 #19    S1 #1       4.340   -0.034    0.012   -0.046    0.000  3.929  0.044 
 H71 #19    C2 #2       3.490   -0.026    0.046   -0.071    0.000  3.633  0.027 
 H71 #19    C9 #9       2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H71 #19    N10 #10     2.883    0.144    0.379   -0.235    0.000  3.563  0.030 
 H71 #19    C11 #11     3.220    0.002    0.123   -0.121    0.000  3.633  0.027 
 H71 #19    S11 #12     2.918    1.310    2.059   -0.749    0.000  4.159  0.038 
 H72 #20    S1 #1       2.968    0.629    1.177   -0.547    0.000  3.929  0.044 
 H72 #20    C2 #2       2.759    0.362    0.689   -0.326    0.000  3.633  0.027 
 H72 #20    C9 #9       2.798    0.265    0.552   -0.287    0.000  3.599  0.028 
 H72 #20    N10 #10     3.472   -0.029    0.041   -0.070    0.000  3.563  0.030 
 H72 #20    S11 #12     4.482   -0.032    0.014   -0.047    0.000  4.159  0.038 
 H81 #21    C2 #2       3.502   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H81 #21    N3 #3       3.773   -0.026    0.011   -0.037    0.000  3.489  0.031 
 H81 #21    C6 #6       2.870    0.176    0.420   -0.244    0.000  3.599  0.028 
 H81 #21    N10 #10     2.735    0.338    0.668   -0.330    0.000  3.563  0.030 
 H81 #21    C11 #11     3.119    0.031    0.179   -0.148    0.000  3.633  0.027 
 H81 #21    S11 #12     3.670    0.007    0.179   -0.172    0.000  4.159  0.038 
 H81 #21    H71 #19     2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H81 #21    H72 #20     3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H82 #22    S1 #1       3.521   -0.008    0.174   -0.182    0.000  3.929  0.044 
 H82 #22    C2 #2       2.761    0.358    0.683   -0.325    0.000  3.633  0.027 
 H82 #22    N3 #3       3.106   -0.001    0.132   -0.133    0.000  3.489  0.031 
 H82 #22    C4 #4       3.810   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H82 #22    C6 #6       2.867    0.180    0.425   -0.246    0.000  3.599  0.028 
 H82 #22    N10 #10     3.364   -0.025    0.061   -0.086    0.000  3.563  0.030 
 H82 #22    H71 #19     3.063   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H82 #22    H72 #20     2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H83 #23    C6 #6       3.519   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H83 #23    H71 #19     2.443    0.076    0.229   -0.154    0.000  2.970  0.022 
 H83 #23    H72 #20     2.445    0.075    0.228   -0.153    0.000  2.970  0.022 
 H91 #24    S1 #1       2.916    0.795    1.408   -0.613    0.000  3.929  0.044 
 H91 #24    C2 #2       2.799    0.295    0.593   -0.297    0.000  3.633  0.027 
 H91 #24    C7 #7       2.791    0.274    0.566   -0.292    0.000  3.599  0.028 
 H91 #24    N10 #10     3.451   -0.029    0.045   -0.073    0.000  3.563  0.030 
 H91 #24    S11 #12     4.476   -0.032    0.015   -0.047    0.000  4.159  0.038 
 H91 #24    H71 #19     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H91 #24    H72 #20     2.595    0.011    0.115   -0.104    0.000  2.970  0.022 
 H92 #25    S1 #1       3.497   -0.001    0.189   -0.190    0.000  3.929  0.044 
 H92 #25    C2 #2       2.720    0.437    0.794   -0.357    0.000  3.633  0.027 
 H92 #25    N3 #3       3.497   -0.031    0.030   -0.061    0.000  3.489  0.031 
 H92 #25    C7 #7       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H92 #25    N10 #10     2.728    0.350    0.686   -0.336    0.000  3.563  0.030 
 H92 #25    C11 #11     3.497   -0.026    0.045   -0.070    0.000  3.633  0.027 
 H92 #25    S11 #12     4.059   -0.037    0.052   -0.089    0.000  4.159  0.038 
 H93 #26    S1 #1       4.303   -0.035    0.014   -0.049    0.000  3.929  0.044 
 H93 #26    C2 #2       3.486   -0.026    0.046   -0.072    0.000  3.633  0.027 
 H93 #26    C7 #7       2.851    0.197    0.452   -0.255    0.000  3.599  0.028 
 H93 #26    N10 #10     2.799    0.238    0.523   -0.284    0.000  3.563  0.030 
 H93 #26    C11 #11     3.112    0.033    0.184   -0.150    0.000  3.633  0.027 
 H93 #26    S11 #12     2.929    1.258    1.990   -0.732    0.000  4.159  0.038 
 H93 #26    H71 #19     2.626    0.003    0.099   -0.096    0.000  2.970  0.022 
 H10 #27    C2 #2       2.314    1.134    1.782   -0.647   20.663  3.299  0.033 
 H10 #27    N3 #3       2.024    0.129    0.292   -0.163  -41.242  2.561  0.018 
 H10 #27    C4 #4       3.471   -0.030    0.016   -0.045    8.585  3.276  0.033 
 H10 #27    C7 #7       3.108   -0.029    0.064   -0.093    0.000  3.276  0.033 
 H10 #27    C8 #8       3.222   -0.033    0.041   -0.074    0.000  3.276  0.033 
 H10 #27    C9 #9       3.236   -0.033    0.039   -0.072    0.000  3.276  0.033 
 H10 #27    N12 #13     2.380   -0.009    0.053   -0.062  -25.038  2.602  0.017 
 H10 #27    C14 #15     2.402    0.686    1.179   -0.492   15.039  3.276  0.033 
 H10 #27    H81 #21     2.856   -0.021    0.016   -0.036    0.000  2.792  0.021 
 H131 #28   C11 #11     2.679    0.531    0.925   -0.394    0.000  3.633  0.027 
 H131 #28   S11 #12     2.817    1.897    2.835   -0.938    0.000  4.159  0.038 
 H131 #28   C14 #15     3.385   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H132 #29   C11 #11     3.031    0.071    0.249   -0.178    0.000  3.633  0.027 
 H132 #29   S11 #12     3.395    0.156    0.440   -0.284    0.000  4.159  0.038 
 H132 #29   C14 #15     2.850    0.197    0.452   -0.255    0.000  3.599  0.028 
 H133 #30   C11 #11     3.342   -0.016    0.078   -0.095    0.000  3.633  0.027 
 H133 #30   S11 #12     4.160   -0.038    0.038   -0.076    0.000  4.159  0.038 
 H133 #30   C14 #15     2.579    0.766    1.250   -0.484    0.000  3.599  0.028 
 H141 #31   N10 #10     3.212   -0.008    0.108   -0.117    0.000  3.563  0.030 
 H141 #31   C11 #11     3.136    0.025    0.168   -0.143    0.000  3.633  0.027 
 H141 #31   C13 #14     2.868    0.178    0.423   -0.245    0.000  3.599  0.028 
 H141 #31   H10 #27     2.544   -0.010    0.068   -0.078    0.000  2.792  0.021 
 H141 #31   H133 #30    2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H142 #32   C2 #2       3.841   -0.025    0.013   -0.038    0.000  3.633  0.027 
 H142 #32   N3 #3       3.300   -0.027    0.063   -0.090    0.000  3.489  0.031 
 H142 #32   C6 #6       3.678   -0.027    0.021   -0.049    0.000  3.599  0.028 
 H142 #32   N10 #10     2.470    1.167    1.799   -0.633    0.000  3.563  0.030 
 H142 #32   C11 #11     2.653    0.598    1.017   -0.419    0.000  3.633  0.027 
 H142 #32   S11 #12     4.211   -0.038    0.032   -0.070    0.000  4.159  0.038 
 H142 #32   C13 #14     3.382   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H142 #32   H10 #27     2.073    0.375    0.665   -0.290    0.000  2.792  0.021 
 H143 #33   N10 #10     3.752   -0.027    0.015   -0.042    0.000  3.563  0.030 
 H143 #33   C11 #11     3.284   -0.009    0.097   -0.106    0.000  3.633  0.027 
 H143 #33   S11 #12     4.578   -0.030    0.011   -0.040    0.000  4.159  0.038 
 H143 #33   C13 #14     2.562    0.824    1.329   -0.505    0.000  3.599  0.028 
 H143 #33   H132 #29    2.578    0.015    0.123   -0.108    0.000  2.970  0.022 
 H143 #33   H133 #30    2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 H1 #34     S1 #1       3.028    0.477    0.959   -0.482    0.000  3.929  0.044 
 H1 #34     C2 #2       2.830    0.251    0.529   -0.277    0.000  3.633  0.027 
 H1 #34     H51 #17     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H1 #34     H52 #18     2.412    0.098    0.264   -0.167    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FENJUD

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         3    S2 #3        16    N3 #4        10
 C4 #5         3    O4 #6         7    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10        1    C9 #11        1    C10 #12       1
 C11 #13       1    S11 #14      15    H1 #15       28    H61 #16       5
 H62 #17       5    H71 #18       5    H72 #19       5    H81 #20       5
 H82 #21       5    H91 #22       5    H92 #23       5    H101 #24      5
 H102 #25      5    H111 #26      5    H112 #27      5    H113 #28     71
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=S   C2 #2       C=SN   S2 #3       S=C    N3 #4       NC=O
 C4 #5       C=ON   O4 #6       O=CN   C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      CR     C9 #11      CR     C10 #12     CR  
 C11 #13     CR     S11 #14     S      H1 #15      HNCS   H61 #16     HC  
 H62 #17     HC     H71 #18     HC     H72 #19     HC     H81 #20     HC  
 H82 #21     HC     H91 #22     HC     H92 #23     HC     H101 #24    HC  
 H102 #25    HC     H111 #26    HC     H112 #27    HC     H113 #28    HS  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.730    C2 #2      0.500    S2 #3     -0.380    N3 #4     -0.420
 C4 #5      0.569    O4 #6     -0.570    C5 #7      0.361    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.300
 C11 #13    0.230    S11 #14   -0.410    H1 #15     0.370    H61 #16    0.000
 H62 #17    0.000    H71 #18    0.000    H72 #19    0.000    H81 #20    0.000
 H82 #21    0.000    H91 #22    0.000    H92 #23    0.000    H101 #24   0.000
 H102 #25   0.000    H111 #26   0.000    H112 #27   0.000    H113 #28   0.180
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    S2 #3      0.000    N3 #4      0.000
 C4 #5      0.000    O4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    S11 #14    0.000    H1 #15     0.000    H61 #16    0.000
 H62 #17    0.000    H71 #18    0.000    H72 #19    0.000    H81 #20    0.000
 H82 #21    0.000    H91 #22    0.000    H92 #23    0.000    H101 #24   0.000
 H102 #25   0.000    H111 #26   0.000    H112 #27   0.000    H113 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.90365
 
 Bond Stretching          1.57341
 Angle Bending           11.56692
 Out-of-Plane Bending    -0.02329
 Stretch-Bend            -0.29737
 Bond Torsion
     Rotatable Bonds     -2.37360
     Ring Bonds           6.38580
     Total Torsion        4.01220
 Nonbonded
     vdW Repulsion       35.38404
     vdW Attraction     -25.16116
     Net vdW             10.22288
 Electrostatic          -40.95841
 
     RMS gradient =  2.22E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    3     0      1.377    1.369    0.008     0.029     5.829
 N1 #1      C5 #7         10    1     0      1.442    1.436    0.006     0.012     4.664
 N1 #1      H1 #15        10   28     0      1.014    1.015   -0.001     0.001     6.663
 C2 #2      S2 #3          3   16     0      1.656    1.665   -0.009     0.031     4.735
 C2 #2      N3 #4          3   10     0      1.366    1.369   -0.003     0.004     5.829
 N3 #4      C4 #5         10    3     0      1.376    1.369    0.007     0.022     5.829
 N3 #4      C10 #12       10    1     0      1.461    1.436    0.025     0.192     4.664
 C4 #5      O4 #6          3    7     0      1.224    1.222    0.002     0.004    12.950
 C4 #5      C5 #7          3    1     0      1.538    1.492    0.046     0.578     4.190
 C5 #7      C6 #8          1    1     0      1.529    1.508    0.021     0.130     4.258
 C5 #7      C9 #11         1    1     0      1.532    1.508    0.024     0.173     4.258
 C6 #8      C7 #9          1    1     0      1.523    1.508    0.015     0.066     4.258
 C6 #8      H61 #16        1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #8      H62 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #9      C8 #10         1    1     0      1.519    1.508    0.011     0.040     4.258
 C7 #9      H71 #18        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #9      H72 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #10     C9 #11         1    1     0      1.526    1.508    0.018     0.100     4.258
 C8 #10     H81 #20        1    5     0      1.097    1.093    0.004     0.004     4.766
 C8 #10     H82 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #11     H91 #22        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #11     H92 #23        1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #12    C11 #13        1    1     0      1.529    1.508    0.021     0.129     4.258
 C10 #12    H101 #24       1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #12    H102 #25       1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #13    S11 #14        1   15     0      1.818    1.805    0.013     0.032     2.893
 C11 #13    H111 #26       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #13    H112 #27       1    5     0      1.095    1.093    0.002     0.001     4.766
 S11 #14    H113 #28      15   71     0      1.342    1.341    0.001     0.000     4.014

      TOTAL BOND STRAIN ENERGY =     1.5734


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     3   10    1    0     112.534    119.600     -7.066      0.943      0.821
 C2   N1 #1      H1     3   10   28    0     122.032    120.277      1.755      0.038      0.575
 C5   N1 #1      H1     1   10   28    0     125.426    120.066      5.360      0.335      0.552
 N1   C2 #2      S2    10    3   16    0     121.749    123.150     -1.401      0.044      1.005
 N1   C2 #2      N3    10    3   10    0     108.750    114.923     -6.173      1.405      1.612
 S2   C2 #2      N3    16    3   10    0     129.500    123.150      6.350      0.849      1.005
 C2   N3 #4      C4     3   10    3    0     110.060    120.274    -10.214      1.737      0.709
 C2   N3 #4      C10    3   10    1    0     127.850    119.600      8.250      1.155      0.821
 C4   N3 #4      C10    3   10    1    0     121.908    119.600      2.308      0.094      0.821
 N3   C4 #5      O4    10    3    7    0     125.924    127.152     -1.228      0.030      0.907
 N3   C4 #5      C5    10    3    1    0     108.674    112.735     -4.061      0.366      0.984
 O4   C4 #5      C5     7    3    1    0     125.401    124.410      0.991      0.020      0.938
 N1   C5 #7      C4    10    1    3    0      99.876    102.655     -2.779      0.109      0.634
 N1   C5 #7      C6    10    1    1    0     112.834    109.960      2.874      0.186      1.050
 N1   C5 #7      C9    10    1    1    0     113.139    109.960      3.179      0.228      1.050
 C4   C5 #7      C6     3    1    1    0     111.962    107.517      4.445      0.326      0.777
 C4   C5 #7      C9     3    1    1    0     111.897    107.517      4.380      0.317      0.777
 C6   C5 #7      C9     1    1    1    0     107.172    109.608     -2.436      0.113      0.851
 C5   C6 #8      C7     1    1    1    0     104.103    109.608     -5.505      0.587      0.851
 C5   C6 #8      H61    1    1    5    0     110.817    110.549      0.268      0.001      0.636
 C5   C6 #8      H62    1    1    5    0     113.575    110.549      3.026      0.125      0.636
 C7   C6 #8      H61    1    1    5    0     109.299    110.549     -1.250      0.022      0.636
 C7   C6 #8      H62    1    1    5    0     111.367    110.549      0.818      0.009      0.636
 H61  C6 #8      H62    5    1    5    0     107.640    108.836     -1.196      0.016      0.516
 C6   C7 #9      C8     1    1    1    0     103.189    109.608     -6.419      0.803      0.851
 C6   C7 #9      H71    1    1    5    0     110.335    110.549     -0.214      0.001      0.636
 C6   C7 #9      H72    1    1    5    0     112.281    110.549      1.732      0.041      0.636
 C8   C7 #9      H71    1    1    5    0     110.315    110.549     -0.234      0.001      0.636
 C8   C7 #9      H72    1    1    5    0     112.374    110.549      1.825      0.046      0.636
 H71  C7 #9      H72    5    1    5    0     108.304    108.836     -0.532      0.003      0.516
 C7   C8 #10     C9     1    1    1    0     104.150    109.608     -5.458      0.577      0.851
 C7   C8 #10     H81    1    1    5    0     110.037    110.549     -0.512      0.004      0.636
 C7   C8 #10     H82    1    1    5    0     112.430    110.549      1.881      0.049      0.636
 C9   C8 #10     H81    1    1    5    0     109.895    110.549     -0.654      0.006      0.636
 C9   C8 #10     H82    1    1    5    0     112.241    110.549      1.692      0.039      0.636
 H81  C8 #10     H82    5    1    5    0     108.058    108.836     -0.778      0.007      0.516
 C5   C9 #11     C8     1    1    1    0     105.033    109.608     -4.575      0.403      0.851
 C5   C9 #11     H91    1    1    5    0     113.176    110.549      2.627      0.094      0.636
 C5   C9 #11     H92    1    1    5    0     111.353    110.549      0.804      0.009      0.636
 C8   C9 #11     H91    1    1    5    0     110.513    110.549     -0.036      0.000      0.636
 C8   C9 #11     H92    1    1    5    0     109.385    110.549     -1.164      0.019      0.636
 H91  C9 #11     H92    5    1    5    0     107.368    108.836     -1.468      0.025      0.516
 N3   C10 #12    C11   10    1    1    0     111.412    109.960      1.452      0.048      1.050
 N3   C10 #12    H101  10    1    5    0     109.108    107.646      1.462      0.034      0.740
 N3   C10 #12    H102  10    1    5    0     107.713    107.646      0.067      0.000      0.740
 C11  C10 #12    H101   1    1    5    0     110.641    110.549      0.092      0.000      0.636
 C11  C10 #12    H102   1    1    5    0     110.031    110.549     -0.518      0.004      0.636
 H101 C10 #12    H102   5    1    5    0     107.822    108.836     -1.014      0.012      0.516
 C10  C11 #13    S11    1    1   15    0     111.173    107.397      3.776      0.226      0.743
 C10  C11 #13    H111   1    1    5    0     110.803    110.549      0.254      0.001      0.636
 C10  C11 #13    H112   1    1    5    0     110.517    110.549     -0.032      0.000      0.636
 S11  C11 #13    H111  15    1    5    0     108.408    109.609     -1.201      0.018      0.576
 S11  C11 #13    H112  15    1    5    0     108.435    109.609     -1.174      0.018      0.576
 H111 C11 #13    H112   5    1    5    0     107.383    108.836     -1.453      0.024      0.516
 C11  S11 #14    H113   1   15   71    0      96.661     96.494      0.167      0.001      0.931

     TOTAL ANGLE STRAIN ENERGY =    11.5669


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     3   10    1    0     112.534     -7.066      0.008     -0.051      0.340
 C5   N1 #1      C2     1   10    3    0     112.534     -7.066      0.006      0.002     -0.021
 C2   N1 #1      H1     3   10   28    0     122.032      1.755      0.008      0.005      0.137
 H1   N1 #1      C2    28   10    3    0     122.032      1.755     -0.001      0.000      0.066
 C5   N1 #1      H1     1   10   28    0     125.426      5.360      0.006      0.012      0.155
 H1   N1 #1      C5    28   10    1    0     125.426      5.360     -0.001      0.001     -0.051
 N1   C2 #2      S2    10    3   16    0     121.749     -1.401      0.008     -0.009      0.300
 S2   C2 #2      N1    16    3   10    0     121.749     -1.401     -0.009      0.017      0.500
 N1   C2 #2      N3    10    3   10    0     108.750     -6.173      0.008     -0.137      1.050
 N3   C2 #2      N1    10    3   10    0     108.750     -6.173     -0.003      0.048      1.050
 S2   C2 #2      N3    16    3   10    0     129.500      6.350     -0.009     -0.075      0.500
 N3   C2 #2      S2    10    3   16    0     129.500      6.350     -0.003     -0.014      0.300
 C2   N3 #4      C4     3   10    3    0     110.060    -10.214     -0.003     -0.017     -0.219
 C4   N3 #4      C2     3   10    3    0     110.060    -10.214      0.007      0.041     -0.219
 C2   N3 #4      C10    3   10    1    0     127.850      8.250     -0.003     -0.021      0.340
 C10  N3 #4      C2     1   10    3    0     127.850      8.250      0.025     -0.011     -0.021
 C4   N3 #4      C10    3   10    1    0     121.908      2.308      0.007      0.014      0.340
 C10  N3 #4      C4     1   10    3    0     121.908      2.308      0.025     -0.003     -0.021
 N3   C4 #5      O4    10    3    7    0     125.924     -1.228      0.007     -0.008      0.353
 O4   C4 #5      N3     7    3   10    0     125.924     -1.228      0.002     -0.005      0.771
 N3   C4 #5      C5    10    3    1    0     108.674     -4.061      0.007     -0.054      0.732
 C5   C4 #5      N3     1    3   10    0     108.674     -4.061      0.046     -0.104      0.223
 O4   C4 #5      C5     7    3    1    0     125.401      0.991      0.002      0.004      0.856
 C5   C4 #5      O4     1    3    7    0     125.401      0.991      0.046      0.018      0.154
 N1   C5 #7      C4    10    1    3    0      99.876     -2.779      0.006     -0.008      0.195
 C4   C5 #7      N1     3    1   10    0      99.876     -2.779      0.046     -0.012      0.038
 N1   C5 #7      C6    10    1    1    0     112.834      2.874      0.006      0.014      0.338
 C6   C5 #7      N1     1    1   10    0     112.834      2.874      0.021      0.028      0.187
 N1   C5 #7      C9    10    1    1    0     113.139      3.179      0.006      0.016      0.338
 C9   C5 #7      N1     1    1   10    0     113.139      3.179      0.024      0.036      0.187
 C4   C5 #7      C6     3    1    1    0     111.962      4.445      0.046      0.047      0.092
 C6   C5 #7      C4     1    1    3    0     111.962      4.445      0.021      0.050      0.211
 C4   C5 #7      C9     3    1    1    0     111.897      4.380      0.046      0.046      0.092
 C9   C5 #7      C4     1    1    3    0     111.897      4.380      0.024      0.057      0.211
 C6   C5 #7      C9     1    1    1    0     107.172     -2.436      0.021     -0.026      0.206
 C9   C5 #7      C6     1    1    1    0     107.172     -2.436      0.024     -0.031      0.206
 C5   C6 #8      C7     1    1    1    0     104.103     -5.505      0.021     -0.060      0.206
 C7   C6 #8      C5     1    1    1    0     104.103     -5.505      0.015     -0.042      0.206
 C5   C6 #8      H61    1    1    5    0     110.817      0.268      0.021      0.003      0.227
 H61  C6 #8      C5     5    1    1    0     110.817      0.268      0.004      0.000      0.070
 C5   C6 #8      H62    1    1    5    0     113.575      3.026      0.021      0.036      0.227
 H62  C6 #8      C5     5    1    1    0     113.575      3.026      0.002      0.001      0.070
 C7   C6 #8      H61    1    1    5    0     109.299     -1.250      0.015     -0.011      0.227
 H61  C6 #8      C7     5    1    1    0     109.299     -1.250      0.004     -0.001      0.070
 C7   C6 #8      H62    1    1    5    0     111.367      0.818      0.015      0.007      0.227
 H62  C6 #8      C7     5    1    1    0     111.367      0.818      0.002      0.000      0.070
 H61  C6 #8      H62    5    1    5    0     107.640     -1.196      0.004     -0.002      0.115
 H62  C6 #8      H61    5    1    5    0     107.640     -1.196      0.002     -0.001      0.115
 C6   C7 #9      C8     1    1    1    0     103.189     -6.419      0.015     -0.049      0.206
 C8   C7 #9      C6     1    1    1    0     103.189     -6.419      0.011     -0.038      0.206
 C6   C7 #9      H71    1    1    5    0     110.335     -0.214      0.015     -0.002      0.227
 H71  C7 #9      C6     5    1    1    0     110.335     -0.214      0.003      0.000      0.070
 C6   C7 #9      H72    1    1    5    0     112.281      1.732      0.015      0.015      0.227
 H72  C7 #9      C6     5    1    1    0     112.281      1.732      0.001      0.000      0.070
 C8   C7 #9      H71    1    1    5    0     110.315     -0.234      0.011     -0.002      0.227
 H71  C7 #9      C8     5    1    1    0     110.315     -0.234      0.003      0.000      0.070
 C8   C7 #9      H72    1    1    5    0     112.374      1.825      0.011      0.012      0.227
 H72  C7 #9      C8     5    1    1    0     112.374      1.825      0.001      0.000      0.070
 H71  C7 #9      H72    5    1    5    0     108.304     -0.532      0.003     -0.001      0.115
 H72  C7 #9      H71    5    1    5    0     108.304     -0.532      0.001      0.000      0.115
 C7   C8 #10     C9     1    1    1    0     104.150     -5.458      0.011     -0.032      0.206
 C9   C8 #10     C7     1    1    1    0     104.150     -5.458      0.018     -0.052      0.206
 C7   C8 #10     H81    1    1    5    0     110.037     -0.512      0.011     -0.003      0.227
 H81  C8 #10     C7     5    1    1    0     110.037     -0.512      0.004      0.000      0.070
 C7   C8 #10     H82    1    1    5    0     112.430      1.881      0.011      0.012      0.227
 H82  C8 #10     C7     5    1    1    0     112.430      1.881      0.001      0.000      0.070
 C9   C8 #10     H81    1    1    5    0     109.895     -0.654      0.018     -0.007      0.227
 H81  C8 #10     C9     5    1    1    0     109.895     -0.654      0.004      0.000      0.070
 C9   C8 #10     H82    1    1    5    0     112.241      1.692      0.018      0.018      0.227
 H82  C8 #10     C9     5    1    1    0     112.241      1.692      0.001      0.000      0.070
 H81  C8 #10     H82    5    1    5    0     108.058     -0.778      0.004     -0.001      0.115
 H82  C8 #10     H81    5    1    5    0     108.058     -0.778      0.001      0.000      0.115
 C5   C9 #11     C8     1    1    1    0     105.033     -4.575      0.024     -0.058      0.206
 C8   C9 #11     C5     1    1    1    0     105.033     -4.575      0.018     -0.044      0.206
 C5   C9 #11     H91    1    1    5    0     113.176      2.627      0.024      0.036      0.227
 H91  C9 #11     C5     5    1    1    0     113.176      2.627      0.003      0.001      0.070
 C5   C9 #11     H92    1    1    5    0     111.353      0.804      0.024      0.011      0.227
 H92  C9 #11     C5     5    1    1    0     111.353      0.804      0.004      0.001      0.070
 C8   C9 #11     H91    1    1    5    0     110.513     -0.036      0.018      0.000      0.227
 H91  C9 #11     C8     5    1    1    0     110.513     -0.036      0.003      0.000      0.070
 C8   C9 #11     H92    1    1    5    0     109.385     -1.164      0.018     -0.012      0.227
 H92  C9 #11     C8     5    1    1    0     109.385     -1.164      0.004     -0.001      0.070
 H91  C9 #11     H92    5    1    5    0     107.368     -1.468      0.003     -0.001      0.115
 H92  C9 #11     H91    5    1    5    0     107.368     -1.468      0.004     -0.002      0.115
 N3   C10 #12    C11   10    1    1    0     111.412      1.452      0.025      0.030      0.338
 C11  C10 #12    N3     1    1   10    0     111.412      1.452      0.021      0.014      0.187
 N3   C10 #12    H101  10    1    5    0     109.108      1.462      0.025      0.023      0.261
 H101 C10 #12    N3     5    1   10    0     109.108      1.462      0.002      0.000      0.043
 N3   C10 #12    H102  10    1    5    0     107.713      0.067      0.025      0.001      0.261
 H102 C10 #12    N3     5    1   10    0     107.713      0.067      0.004      0.000      0.043
 C11  C10 #12    H101   1    1    5    0     110.641      0.092      0.021      0.001      0.227
 H101 C10 #12    C11    5    1    1    0     110.641      0.092      0.002      0.000      0.070
 C11  C10 #12    H102   1    1    5    0     110.031     -0.518      0.021     -0.006      0.227
 H102 C10 #12    C11    5    1    1    0     110.031     -0.518      0.004      0.000      0.070
 H101 C10 #12    H102   5    1    5    0     107.822     -1.014      0.002     -0.001      0.115
 H102 C10 #12    H101   5    1    5    0     107.822     -1.014      0.004     -0.001      0.115
 C10  C11 #13    S11    1    1   15    0     111.173      3.776      0.021      0.028      0.139
 S11  C11 #13    C10   15    1    1    0     111.173      3.776      0.013      0.026      0.217
 C10  C11 #13    H111   1    1    5    0     110.803      0.254      0.021      0.003      0.227
 H111 C11 #13    C10    5    1    1    0     110.803      0.254      0.002      0.000      0.070
 C10  C11 #13    H112   1    1    5    0     110.517     -0.032      0.021      0.000      0.227
 H112 C11 #13    C10    5    1    1    0     110.517     -0.032      0.002      0.000      0.070
 S11  C11 #13    H111  15    1    5    0     108.408     -1.201      0.013     -0.010      0.255
 H111 C11 #13    S11    5    1   15    0     108.408     -1.201      0.002      0.000      0.018
 S11  C11 #13    H112  15    1    5    0     108.435     -1.174      0.013     -0.009      0.255
 H112 C11 #13    S11    5    1   15    0     108.435     -1.174      0.002      0.000      0.018
 H111 C11 #13    H112   5    1    5    0     107.383     -1.453      0.002     -0.001      0.115
 H112 C11 #13    H111   5    1    5    0     107.383     -1.453      0.002     -0.001      0.115
 C11  S11 #14    H113   1   15   71    0      96.661      0.167      0.013      0.000      0.080
 H113 S11 #14    C11   71   15    1    0      96.661      0.167      0.001      0.000     -0.012

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2974


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C5   H1 #15         3 10  1 28        -0.780       0.000     -0.020
 C2   N1   H1   C5 #7          3 10 28  1         0.850       0.000     -0.020
 C5   N1   H1   C2 #2          1 10 28  3        -0.884       0.000     -0.020
 N1   C2   S2   N3 #4         10  3 16 10         0.214       0.000      0.130
 N1   C2   N3   S2 #3         10  3 10 16        -0.193       0.000      0.130
 S2   C2   N3   N1 #1         16  3 10 10         0.236       0.000      0.130
 C2   N3   C4   C10 #12        3 10  3  1        -3.845      -0.006     -0.020
 C2   N3   C10  C4 #5          3 10  1  3         4.575      -0.009     -0.020
 C4   N3   C10  C2 #2          3 10  1  3        -4.255      -0.008     -0.020
 N3   C4   O4   C5 #7         10  3  7  1         0.331       0.000      0.129
 N3   C4   C5   O4 #6         10  3  1  7        -0.283       0.000      0.129
 O4   C4   C5   N3 #4          7  3  1 10         0.328       0.000      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0233


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #4      C4       10   3  10   3     0       2.080     0.008   0.000   6.000   0.000
 N1   C2 #2      N3 #4      C10      10   3  10   1     0     177.208     0.014   0.000   6.000   0.000
 N1   C5 #7      C4 #5      N3       10   1   3  10     5       3.050     0.000   0.000   0.000   0.000
 N1   C5 #7      C4 #5      O4       10   1   3   7     0    -176.604     0.027   0.338   2.772   2.145
 N1   C5 #7      C6 #8      C7       10   1   1   1     0    -144.310     0.194   0.000   0.000   0.300
 N1   C5 #7      C6 #8      H61      10   1   1   5     0     -26.917     0.248   0.000   0.000   0.427
 N1   C5 #7      C6 #8      H62      10   1   1   5     0      94.390     0.262   0.000   0.000   0.427
 N1   C5 #7      C9 #11     C8       10   1   1   1     0     119.384     0.300   0.000   0.000   0.300
 N1   C5 #7      C9 #11     H91      10   1   1   5     0      -1.257     0.427   0.000   0.000   0.427
 N1   C5 #7      C9 #11     H92      10   1   1   5     0    -122.322     0.425   0.000   0.000   0.427
 C2   N1 #1      C5 #7      C4        3  10   1   3     5      -1.868     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #7      C6        3  10   1   1     0    -120.894     1.209  -1.027   0.694   0.948
 C2   N1 #1      C5 #7      C9        3  10   1   1     0     117.215     1.213  -1.027   0.694   0.948
 C2   N3 #4      C4 #5      O4        3  10   3   7     0     176.370    -0.003   0.776  -0.585  -0.145
 C2   N3 #4      C4 #5      C5        3  10   3   1     5      -3.281     0.020   0.000   6.000   0.000
 C2   N3 #4      C10 #12    C11       3  10   1   1     0     -90.745     0.680  -1.027   0.694   0.948
 C2   N3 #4      C10 #12    H101      3  10   1   5     0      31.705    -1.556  -2.099   1.363   0.021
 C2   N3 #4      C10 #12    H102      3  10   1   5     0     148.493     0.229  -2.099   1.363   0.021
 S2   C2 #2      N1 #1      C5       16   3  10   1     0     179.839     0.000   0.000   6.000   0.000
 S2   C2 #2      N1 #1      H1       16   3  10  28     0      -1.081     0.002   0.000   6.000   0.000
 S2   C2 #2      N3 #4      C4       16   3  10   3     0    -177.670     0.010   0.000   6.000   0.000
 S2   C2 #2      N3 #4      C10      16   3  10   1     0      -2.542     0.012   0.000   6.000   0.000
 N3   C2 #2      N1 #1      C5       10   3  10   1     5       0.065     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       10   3  10  28     0     179.145     0.001   0.000   3.495   1.291
 N3   C4 #5      C5 #7      C6       10   3   1   1     0     122.715     1.955  -0.927   1.112   1.388
 N3   C4 #5      C5 #7      C9       10   3   1   1     0    -116.942     2.009  -0.927   1.112   1.388
 N3   C10 #12    C11 #13    S11      10   1   1  15     0    -177.889     0.001   0.000   0.000   0.300
 N3   C10 #12    C11 #13    H111     10   1   1   5     0     -57.264     0.002   0.000   0.000   0.427
 N3   C10 #12    C11 #13    H112     10   1   1   5     0      61.645     0.001   0.000   0.000   0.427
 C4   N3 #4      C10 #12    C11       3  10   1   1     0      83.863     0.442  -1.027   0.694   0.948
 C4   N3 #4      C10 #12    H101      3  10   1   5     0    -153.687     0.168  -2.099   1.363   0.021
 C4   N3 #4      C10 #12    H102      3  10   1   5     0     -36.899    -1.391  -2.099   1.363   0.021
 C4   C5 #7      N1 #1      H1        3   1  10  28     0     179.090     0.000   0.079   0.280   0.402
 C4   C5 #7      C6 #8      C7        3   1   1   1     0     103.946    -0.003   0.066  -0.156   0.143
 C4   C5 #7      C6 #8      H61       3   1   1   5     0    -138.662    -0.007  -0.256   0.058   0.000
 C4   C5 #7      C6 #8      H62       3   1   1   5     0     -17.354    -0.245  -0.256   0.058   0.000
 C4   C5 #7      C9 #11     C8        3   1   1   1     0    -128.727     0.053   0.066  -0.156   0.143
 C4   C5 #7      C9 #11     H91       3   1   1   5     0     110.631    -0.032  -0.256   0.058   0.000
 C4   C5 #7      C9 #11     H92       3   1   1   5     0     -10.433    -0.252  -0.256   0.058   0.000
 O4   C4 #5      N3 #4      C10       7   3  10   1     0       0.900    -0.464  -0.319   6.294  -0.147
 O4   C4 #5      C5 #7      C6        7   3   1   1     0     -56.938     0.737   0.825   0.139   0.325
 O4   C4 #5      C5 #7      C9        7   3   1   1     0      63.405     0.711   0.825   0.139   0.325
 C5   C4 #5      N3 #4      C10       1   3  10   1     0    -178.751     0.004   0.647   6.159   0.507
 C5   C6 #8      C7 #9      C8        1   1   1   1     5      36.581     0.308   0.144  -0.547   1.126
 C5   C6 #8      C7 #9      H71       1   1   1   5     0     -81.268    -0.174   0.639  -0.630   0.264
 C5   C6 #8      C7 #9      H72       1   1   1   5     0     157.815     0.013   0.639  -0.630   0.264
 C5   C9 #11     C8 #10     C7        1   1   1   1     5      28.353     0.623   0.144  -0.547   1.126
 C5   C9 #11     C8 #10     H81       1   1   1   5     0     -89.488    -0.179   0.639  -0.630   0.264
 C5   C9 #11     C8 #10     H82       1   1   1   5     0     150.238     0.017   0.639  -0.630   0.264
 C6   C5 #7      N1 #1      H1        1   1  10  28     0      60.064     0.128   0.552  -0.380   0.326
 C6   C5 #7      C9 #11     C8        1   1   1   1     5      -5.628     1.240   0.144  -0.547   1.126
 C6   C5 #7      C9 #11     H91       1   1   1   5     0    -126.270    -0.022   0.639  -0.630   0.264
 C6   C5 #7      C9 #11     H92       1   1   1   5     0     112.666    -0.086   0.639  -0.630   0.264
 C6   C7 #9      C8 #10     C9        1   1   1   1     5     -40.497     0.165   0.144  -0.547   1.126
 C6   C7 #9      C8 #10     H81       1   1   1   5     0      77.246    -0.159   0.639  -0.630   0.264
 C6   C7 #9      C8 #10     H82       1   1   1   5     0    -162.256     0.010   0.639  -0.630   0.264
 C7   C6 #8      C5 #7      C9        1   1   1   1     5     -19.113     0.948   0.144  -0.547   1.126
 C7   C8 #10     C9 #11     H91       1   1   1   5     0     150.736     0.017   0.639  -0.630   0.264
 C7   C8 #10     C9 #11     H92       1   1   1   5     0     -91.261    -0.177   0.639  -0.630   0.264
 C8   C7 #9      C6 #8      H61       1   1   1   5     0     -81.858    -0.175   0.639  -0.630   0.264
 C8   C7 #9      C6 #8      H62       1   1   1   5     0     159.341     0.012   0.639  -0.630   0.264
 C9   C5 #7      N1 #1      H1        1   1  10  28     0     -61.827     0.112   0.552  -0.380   0.326
 C9   C5 #7      C6 #8      H61       1   1   1   5     0      98.280    -0.156   0.639  -0.630   0.264
 C9   C5 #7      C6 #8      H62       1   1   1   5     0    -140.413     0.013   0.639  -0.630   0.264
 C9   C8 #10     C7 #9      H71       1   1   1   5     0      77.365    -0.160   0.639  -0.630   0.264
 C9   C8 #10     C7 #9      H72       1   1   1   5     0    -161.668     0.010   0.639  -0.630   0.264
 C10  C11 #13    S11 #14    H113      1   1  15  71     0      66.778    -0.365  -0.376  -0.133   0.288
 S11  C11 #13    C10 #12    H101     15   1   1   5     0      60.548     0.364   1.142  -0.644   0.367
 S11  C11 #13    C10 #12    H102     15   1   1   5     0     -58.494     0.402   1.142  -0.644   0.367
 H61  C6 #8      C7 #9      H71       5   1   1   5     0     160.294    -0.073   0.284  -1.386   0.314
 H61  C6 #8      C7 #9      H72       5   1   1   5     0      39.377    -0.223   0.284  -1.386   0.314
 H62  C6 #8      C7 #9      H71       5   1   1   5     0      41.492    -0.292   0.284  -1.386   0.314
 H62  C6 #8      C7 #9      H72       5   1   1   5     0     -79.425    -1.097   0.284  -1.386   0.314
 H71  C7 #9      C8 #10     H81       5   1   1   5     0    -164.892    -0.043   0.284  -1.386   0.314
 H71  C7 #9      C8 #10     H82       5   1   1   5     0     -44.394    -0.385   0.284  -1.386   0.314
 H72  C7 #9      C8 #10     H81       5   1   1   5     0     -43.925    -0.370   0.284  -1.386   0.314
 H72  C7 #9      C8 #10     H82       5   1   1   5     0      76.573    -1.081   0.284  -1.386   0.314
 H81  C8 #10     C9 #11     H91       5   1   1   5     0      32.895    -0.014   0.284  -1.386   0.314
 H81  C8 #10     C9 #11     H92       5   1   1   5     0     150.898    -0.160   0.284  -1.386   0.314
 H82  C8 #10     C9 #11     H91       5   1   1   5     0     -87.379    -1.099   0.284  -1.386   0.314
 H82  C8 #10     C9 #11     H92       5   1   1   5     0      30.623     0.056   0.284  -1.386   0.314
 H101 C10 #12    C11 #13    H111      5   1   1   5     0    -178.828     0.000   0.284  -1.386   0.314
 H101 C10 #12    C11 #13    H112      5   1   1   5     0     -59.919    -0.825   0.284  -1.386   0.314
 H102 C10 #12    C11 #13    H111      5   1   1   5     0      62.130    -0.874   0.284  -1.386   0.314
 H102 C10 #12    C11 #13    H112      5   1   1   5     0    -178.961     0.000   0.284  -1.386   0.314
 H111 C11 #13    S11 #14    H113      5   1  15  71     0     -55.248     0.324   0.229   0.203   0.440
 H112 C11 #13    S11 #14    H113      5   1  15  71     0    -171.533     0.027   0.229   0.203   0.440

   TOTAL TORSION STRAIN ENERGY =     4.0122


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -33.109    10.223    35.384   -25.161   -40.958    -2.374

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      S2 #3       3.868    0.026    0.571   -0.545  -13.744  4.387  0.120 
 O4 #6      N1 #1       3.473   -0.054    0.164   -0.218   29.416  3.717  0.070 
 O4 #6      C2 #2       3.426   -0.026    0.221   -0.248  -20.421  3.776  0.066 
 O4 #6      S2 #3       4.997   -0.056    0.012   -0.068   14.250  4.258  0.098 
 C5 #7      S2 #3       3.918   -0.020    0.463   -0.483   -8.612  4.372  0.118 
 C6 #8      C2 #2       3.466    0.030    0.353   -0.323    0.000  3.961  0.068 
 C6 #8      S2 #3       4.918   -0.084    0.026   -0.109    0.000  4.372  0.118 
 C6 #8      N3 #4       3.495   -0.006    0.286   -0.292    0.000  3.914  0.070 
 C6 #8      O4 #6       3.067    0.258    0.746   -0.488    0.000  3.747  0.067 
 C7 #9      N1 #1       3.631   -0.048    0.179   -0.228    0.000  3.914  0.070 
 C7 #9      C4 #5       3.370    0.103    0.490   -0.388    0.000  3.961  0.068 
 C7 #9      O4 #6       3.513   -0.053    0.150   -0.203    0.000  3.747  0.067 
 C8 #10     N1 #1       3.475    0.003    0.306   -0.303    0.000  3.914  0.070 
 C8 #10     C4 #5       3.619   -0.034    0.210   -0.244    0.000  3.961  0.068 
 C8 #10     O4 #6       3.958   -0.060    0.033   -0.093    0.000  3.747  0.067 
 C9 #11     C2 #2       3.444    0.044    0.381   -0.337    0.000  3.961  0.068 
 C9 #11     S2 #3       4.902   -0.085    0.027   -0.111    0.000  4.372  0.118 
 C9 #11     N3 #4       3.450    0.016    0.334   -0.318    0.000  3.914  0.070 
 C9 #11     O4 #6       3.113    0.188    0.632   -0.444    0.000  3.747  0.067 
 C10 #12    N1 #1       3.654   -0.053    0.166   -0.219  -14.732  3.914  0.070 
 C10 #12    S2 #3       3.318    1.571    2.982   -1.411   -8.433  4.372  0.118 
 C10 #12    O4 #6       2.877    0.750    1.487   -0.737  -14.554  3.747  0.067 
 C10 #12    C5 #7       3.774   -0.063    0.116   -0.179    7.058  3.938  0.068 
 C11 #13    N1 #1       4.422   -0.048    0.014   -0.063  -12.470  3.914  0.070 
 C11 #13    C2 #2       3.375    0.098    0.482   -0.384    8.362  3.961  0.068 
 C11 #13    S2 #3       3.971   -0.049    0.393   -0.442   -7.217  4.372  0.118 
 C11 #13    C4 #5       3.252    0.248    0.736   -0.488    9.870  3.961  0.068 
 C11 #13    O4 #6       3.448   -0.040    0.189   -0.229  -12.447  3.747  0.067 
 C11 #13    C5 #7       4.512   -0.044    0.011   -0.055    6.046  3.938  0.068 
 S11 #14    C2 #2       5.019   -0.068    0.012   -0.080  -13.430  4.198  0.129 
 S11 #14    S2 #3       5.334   -0.148    0.031   -0.179    9.609  4.529  0.263 
 S11 #14    N3 #4       4.089   -0.129    0.163   -0.292   10.365  4.162  0.130 
 S11 #14    C4 #5       4.868   -0.079    0.019   -0.098  -15.754  4.198  0.129 
 S11 #14    O4 #6       4.815   -0.060    0.011   -0.071   15.951  4.040  0.113 
 H1 #15     S2 #3       2.840   -0.027    0.038   -0.065  -12.117  2.912  0.028 
 H1 #15     C4 #5       3.277   -0.033    0.036   -0.068   15.759  3.299  0.033 
 H1 #15     C6 #8       2.896    0.005    0.153   -0.148    0.000  3.276  0.033 
 H1 #15     C9 #11      2.915    0.000    0.141   -0.142    0.000  3.276  0.033 
 H61 #16    N1 #1       2.555    0.801    1.311   -0.509    0.000  3.563  0.030 
 H61 #16    C2 #2       3.693   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H61 #16    C4 #5       3.392   -0.021    0.065   -0.086    0.000  3.633  0.027 
 H61 #16    C8 #10      2.795    0.269    0.558   -0.289    0.000  3.599  0.028 
 H61 #16    C9 #11      3.042    0.052    0.219   -0.168    0.000  3.599  0.028 
 H61 #16    H1 #15      2.593   -0.015    0.054   -0.069    0.000  2.792  0.021 
 H62 #17    N1 #1       3.060    0.033    0.193   -0.160    0.000  3.563  0.030 
 H62 #17    C2 #2       3.716   -0.027    0.021   -0.047    0.000  3.633  0.027 
 H62 #17    N3 #4       3.508   -0.030    0.036   -0.066    0.000  3.563  0.030 
 H62 #17    C4 #5       2.602    0.752    1.227   -0.475    0.000  3.633  0.027 
 H62 #17    O4 #6       2.891    0.008    0.173   -0.165    0.000  3.280  0.036 
 H62 #17    C8 #10      3.346   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H62 #17    C9 #11      3.357   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H71 #18    C4 #5       3.308   -0.012    0.089   -0.101    0.000  3.633  0.027 
 H71 #18    O4 #6       3.058   -0.027    0.087   -0.114    0.000  3.280  0.036 
 H71 #18    C5 #7       2.824    0.229    0.500   -0.271    0.000  3.599  0.028 
 H71 #18    C9 #11      2.784    0.285    0.581   -0.297    0.000  3.599  0.028 
 H71 #18    H61 #16     3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H71 #18    H62 #17     2.414    0.096    0.261   -0.166    0.000  2.970  0.022 
 H72 #19    C5 #7       3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H72 #19    C9 #11      3.374   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H72 #19    H61 #16     2.402    0.106    0.277   -0.171    0.000  2.970  0.022 
 H72 #19    H62 #17     2.673   -0.005    0.080   -0.086    0.000  2.970  0.022 
 H81 #20    N1 #1       3.588   -0.030    0.027   -0.057    0.000  3.563  0.030 
 H81 #20    C5 #7       2.916    0.133    0.353   -0.220    0.000  3.599  0.028 
 H81 #20    C6 #8       2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H81 #20    H61 #16     2.731   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H81 #20    H71 #18     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H81 #20    H72 #19     2.434    0.081    0.238   -0.157    0.000  2.970  0.022 
 H82 #21    C5 #7       3.359   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H82 #21    C6 #8       3.361   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H82 #21    H71 #18     2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H82 #21    H72 #19     2.666   -0.004    0.083   -0.087    0.000  2.970  0.022 
 H91 #22    N1 #1       2.550    0.820    1.337   -0.516    0.000  3.563  0.030 
 H91 #22    C2 #2       3.503   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H91 #22    N3 #4       3.806   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H91 #22    C4 #5       3.240   -0.002    0.114   -0.116    0.000  3.633  0.027 
 H91 #22    C6 #8       3.274   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H91 #22    C7 #9       3.327   -0.018    0.075   -0.094    0.000  3.599  0.028 
 H91 #22    H1 #15      2.713   -0.021    0.030   -0.051    0.000  2.792  0.021 
 H91 #22    H81 #20     2.357    0.147    0.341   -0.194    0.000  2.970  0.022 
 H91 #22    H82 #21     2.718   -0.011    0.066   -0.077    0.000  2.970  0.022 
 H92 #23    N1 #1       3.239   -0.013    0.098   -0.111    0.000  3.563  0.030 
 H92 #23    C2 #2       3.887   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H92 #23    N3 #4       3.541   -0.030    0.032   -0.062    0.000  3.563  0.030 
 H92 #23    C4 #5       2.547    0.954    1.498   -0.544    0.000  3.633  0.027 
 H92 #23    O4 #6       2.757    0.077    0.301   -0.224    0.000  3.280  0.036 
 H92 #23    C6 #8       3.163    0.009    0.139   -0.130    0.000  3.599  0.028 
 H92 #23    C7 #9       2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H92 #23    H71 #18     2.873   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H92 #23    H81 #20     3.020   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H92 #23    H82 #21     2.367    0.137    0.325   -0.188    0.000  2.970  0.022 
 H101 #24   C2 #2       2.720    0.439    0.797   -0.358    0.000  3.633  0.027 
 H101 #24   S2 #3       2.965    1.096    1.772   -0.676    0.000  4.159  0.038 
 H101 #24   C4 #5       3.330   -0.015    0.082   -0.097    0.000  3.633  0.027 
 H101 #24   S11 #14     2.971    0.622    1.165   -0.544    0.000  3.929  0.044 
 H102 #25   C2 #2       3.333   -0.015    0.081   -0.096    0.000  3.633  0.027 
 H102 #25   S2 #3       4.271   -0.037    0.027   -0.064    0.000  4.159  0.038 
 H102 #25   C4 #5       2.620    0.696    1.150   -0.455    0.000  3.633  0.027 
 H102 #25   O4 #6       2.601    0.249    0.574   -0.325    0.000  3.280  0.036 
 H102 #25   S11 #14     2.944    0.701    1.278   -0.576    0.000  3.929  0.044 
 H111 #26   C2 #2       3.733   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H111 #26   N3 #4       2.720    0.364    0.706   -0.342    0.000  3.563  0.030 
 H111 #26   C4 #5       3.031    0.070    0.248   -0.178    0.000  3.633  0.027 
 H111 #26   O4 #6       2.963   -0.012    0.128   -0.140    0.000  3.280  0.036 
 H111 #26   H101 #24    3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H111 #26   H102 #25    2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H112 #27   C2 #2       3.224    0.002    0.121   -0.120    0.000  3.633  0.027 
 H112 #27   S2 #3       3.488    0.086    0.324   -0.238    0.000  4.159  0.038 
 H112 #27   N3 #4       2.749    0.313    0.632   -0.319    0.000  3.563  0.030 
 H112 #27   C4 #5       3.680   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H112 #27   H101 #24    2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H112 #27   H102 #25    3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H113 #28   C10 #12     2.948   -0.008    0.123   -0.132    4.488  3.276  0.033 
 H113 #28   H102 #25    2.621   -0.017    0.047   -0.064    0.000  2.792  0.021 
 H113 #28   H111 #26    2.580   -0.014    0.057   -0.071    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FENNUH
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        75    N1 #2        40    N2 #3        40    C1 #4         3
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 H1 #9        71    H21 #10       5    H22 #11       5    H23 #12       5
 H31 #13       5    H32 #14       5    H33 #15       5    H41 #16       5
 H42 #17       5    H43 #18       5    H51 #19       5    H52 #20       5
 H53 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       -P=C   N1 #2       NC=P   N2 #3       NC=P   C1 #4       C=P 
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 H1 #9       HP     H21 #10     HC     H22 #11     HC     H23 #12     HC  
 H31 #13     HC     H32 #14     HC     H33 #15     HC     H41 #16     HC  
 H42 #17     HC     H43 #18     HC     H51 #19     HC     H52 #20     HC  
 H53 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.343    N1 #2     -0.788    N2 #3     -0.788    C1 #4      0.347
 C2 #5      0.369    C3 #6      0.369    C4 #7      0.369    C5 #8      0.369
 H1 #9      0.096    H21 #10    0.000    H22 #11    0.000    H23 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 H1 #9      0.000    H21 #10    0.000    H22 #11    0.000    H23 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -44.53683
 
 Bond Stretching          0.83349
 Angle Bending            1.27598
 Out-of-Plane Bending    -0.38686
 Stretch-Bend             0.32687
 Bond Torsion
     Rotatable Bonds     15.41555
     Ring Bonds           0.00000
     Total Torsion       15.41555
 Nonbonded
     vdW Repulsion       36.69182
     vdW Attraction     -19.68486
     Net vdW             17.00697
 Electrostatic          -79.00883
 
     RMS gradient =  5.10E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      C1 #4         75    3     0      1.729    1.710    0.019     0.101     4.191
 P1 #1      H1 #9         75   71     0      1.419    1.423   -0.004     0.003     2.852
 N1 #2      C1 #4         40    3     0      1.390    1.370    0.020     0.165     6.110
 N1 #2      C2 #5         40    1     0      1.464    1.446    0.018     0.116     4.922
 N1 #2      C3 #6         40    1     0      1.464    1.446    0.018     0.112     4.922
 N2 #3      C1 #4         40    3     0      1.385    1.370    0.015     0.100     6.110
 N2 #3      C4 #7         40    1     0      1.465    1.446    0.019     0.120     4.922
 N2 #3      C5 #8         40    1     0      1.463    1.446    0.017     0.097     4.922
 C2 #5      H21 #10        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #5      H22 #11        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #5      H23 #12        1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #6      H31 #13        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #6      H32 #14        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #6      H33 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      H41 #16        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #7      H42 #17        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #7      H43 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      H51 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H52 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      H53 #21        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     0.8335


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      H1     3   75   71    0      96.299     95.899      0.400      0.003      0.729
 C1   N1 #2      C2     3   40    1    0     120.385    118.319      2.066      0.093      1.007
 C1   N1 #2      C3     3   40    1    0     122.171    118.319      3.852      0.319      1.007
 C2   N1 #2      C3     1   40    1    0     114.055    113.703      0.352      0.003      1.064
 C1   N2 #3      C4     3   40    1    0     117.297    118.319     -1.022      0.023      1.007
 C1   N2 #3      C5     3   40    1    0     120.215    118.319      1.896      0.078      1.007
 C4   N2 #3      C5     1   40    1    0     113.594    113.703     -0.109      0.000      1.064
 P1   C1 #4      N1    75    3   40    0     124.163    122.163      2.000      0.068      0.790
 P1   C1 #4      N2    75    3   40    0     121.122    122.163     -1.041      0.019      0.790
 N1   C1 #4      N2    40    3   40    0     114.704    117.002     -2.298      0.135      1.146
 N1   C2 #5      H21   40    1    5    0     111.936    109.870      2.066      0.066      0.719
 N1   C2 #5      H22   40    1    5    0     111.302    109.870      1.432      0.032      0.719
 N1   C2 #5      H23   40    1    5    0     110.254    109.870      0.384      0.002      0.719
 H21  C2 #5      H22    5    1    5    0     106.302    108.836     -2.534      0.074      0.516
 H21  C2 #5      H23    5    1    5    0     107.835    108.836     -1.001      0.011      0.516
 H22  C2 #5      H23    5    1    5    0     109.055    108.836      0.219      0.001      0.516
 N1   C3 #6      H31   40    1    5    0     111.523    109.870      1.653      0.043      0.719
 N1   C3 #6      H32   40    1    5    0     110.525    109.870      0.655      0.007      0.719
 N1   C3 #6      H33   40    1    5    0     111.375    109.870      1.505      0.035      0.719
 H31  C3 #6      H32    5    1    5    0     107.878    108.836     -0.958      0.010      0.516
 H31  C3 #6      H33    5    1    5    0     105.930    108.836     -2.906      0.097      0.516
 H32  C3 #6      H33    5    1    5    0     109.445    108.836      0.609      0.004      0.516
 N2   C4 #7      H41   40    1    5    0     110.812    109.870      0.942      0.014      0.719
 N2   C4 #7      H42   40    1    5    0     110.930    109.870      1.060      0.018      0.719
 N2   C4 #7      H43   40    1    5    0     110.423    109.870      0.553      0.005      0.719
 H41  C4 #7      H42    5    1    5    0     108.513    108.836     -0.323      0.001      0.516
 H41  C4 #7      H43    5    1    5    0     108.571    108.836     -0.265      0.001      0.516
 H42  C4 #7      H43    5    1    5    0     107.489    108.836     -1.347      0.021      0.516
 N2   C5 #8      H51   40    1    5    0     110.010    109.870      0.140      0.000      0.719
 N2   C5 #8      H52   40    1    5    0     111.556    109.870      1.686      0.044      0.719
 N2   C5 #8      H53   40    1    5    0     110.794    109.870      0.924      0.013      0.719
 H51  C5 #8      H52    5    1    5    0     108.150    108.836     -0.686      0.005      0.516
 H51  C5 #8      H53    5    1    5    0     107.232    108.836     -1.604      0.029      0.516
 H52  C5 #8      H53    5    1    5    0     108.964    108.836      0.128      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.2760


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      H1     3   75   71    0      96.299      0.400      0.019      0.003      0.150
 C1   N1 #2      C2     3   40    1    0     120.385      2.066      0.020      0.031      0.300
 C2   N1 #2      C1     1   40    3    0     120.385      2.066      0.018      0.029      0.300
 C1   N1 #2      C3     3   40    1    0     122.171      3.852      0.020      0.057      0.300
 C3   N1 #2      C1     1   40    3    0     122.171      3.852      0.018      0.053      0.300
 C2   N1 #2      C3     1   40    1    0     114.055      0.352      0.018      0.005      0.300
 C3   N1 #2      C2     1   40    1    0     114.055      0.352      0.018      0.005      0.300
 C1   N2 #3      C4     3   40    1    0     117.297     -1.022      0.015     -0.012      0.300
 C4   N2 #3      C1     1   40    3    0     117.297     -1.022      0.019     -0.014      0.300
 C1   N2 #3      C5     3   40    1    0     120.215      1.896      0.015      0.022      0.300
 C5   N2 #3      C1     1   40    3    0     120.215      1.896      0.017      0.024      0.300
 C4   N2 #3      C5     1   40    1    0     113.594     -0.109      0.019     -0.002      0.300
 C5   N2 #3      C4     1   40    1    0     113.594     -0.109      0.017     -0.001      0.300
 P1   C1 #4      N1    75    3   40    0     124.163      2.000      0.019      0.047      0.500
 N1   C1 #4      P1    40    3   75    0     124.163      2.000      0.020      0.030      0.300
 P1   C1 #4      N2    75    3   40    0     121.122     -1.041      0.019     -0.024      0.500
 N2   C1 #4      P1    40    3   75    0     121.122     -1.041      0.015     -0.012      0.300
 N1   C1 #4      N2    40    3   40    0     114.704     -2.298      0.020     -0.055      0.482
 N2   C1 #4      N1    40    3   40    0     114.704     -2.298      0.015     -0.043      0.482
 N1   C2 #5      H21   40    1    5    0     111.936      2.066      0.018      0.032      0.335
 H21  C2 #5      N1     5    1   40    0     111.936      2.066      0.002      0.000      0.023
 N1   C2 #5      H22   40    1    5    0     111.302      1.432      0.018      0.022      0.335
 H22  C2 #5      N1     5    1   40    0     111.302      1.432      0.002      0.000      0.023
 N1   C2 #5      H23   40    1    5    0     110.254      0.384      0.018      0.006      0.335
 H23  C2 #5      N1     5    1   40    0     110.254      0.384      0.002      0.000      0.023
 H21  C2 #5      H22    5    1    5    0     106.302     -2.534      0.002     -0.002      0.115
 H22  C2 #5      H21    5    1    5    0     106.302     -2.534      0.002     -0.001      0.115
 H21  C2 #5      H23    5    1    5    0     107.835     -1.001      0.002     -0.001      0.115
 H23  C2 #5      H21    5    1    5    0     107.835     -1.001      0.002     -0.001      0.115
 H22  C2 #5      H23    5    1    5    0     109.055      0.219      0.002      0.000      0.115
 H23  C2 #5      H22    5    1    5    0     109.055      0.219      0.002      0.000      0.115
 N1   C3 #6      H31   40    1    5    0     111.523      1.653      0.018      0.025      0.335
 H31  C3 #6      N1     5    1   40    0     111.523      1.653      0.003      0.000      0.023
 N1   C3 #6      H32   40    1    5    0     110.525      0.655      0.018      0.010      0.335
 H32  C3 #6      N1     5    1   40    0     110.525      0.655      0.002      0.000      0.023
 N1   C3 #6      H33   40    1    5    0     111.375      1.505      0.018      0.023      0.335
 H33  C3 #6      N1     5    1   40    0     111.375      1.505      0.002      0.000      0.023
 H31  C3 #6      H32    5    1    5    0     107.878     -0.958      0.003     -0.001      0.115
 H32  C3 #6      H31    5    1    5    0     107.878     -0.958      0.002     -0.001      0.115
 H31  C3 #6      H33    5    1    5    0     105.930     -2.906      0.003     -0.002      0.115
 H33  C3 #6      H31    5    1    5    0     105.930     -2.906      0.002     -0.002      0.115
 H32  C3 #6      H33    5    1    5    0     109.445      0.609      0.002      0.000      0.115
 H33  C3 #6      H32    5    1    5    0     109.445      0.609      0.002      0.000      0.115
 N2   C4 #7      H41   40    1    5    0     110.812      0.942      0.019      0.015      0.335
 H41  C4 #7      N2     5    1   40    0     110.812      0.942      0.002      0.000      0.023
 N2   C4 #7      H42   40    1    5    0     110.930      1.060      0.019      0.017      0.335
 H42  C4 #7      N2     5    1   40    0     110.930      1.060      0.002      0.000      0.023
 N2   C4 #7      H43   40    1    5    0     110.423      0.553      0.019      0.009      0.335
 H43  C4 #7      N2     5    1   40    0     110.423      0.553      0.002      0.000      0.023
 H41  C4 #7      H42    5    1    5    0     108.513     -0.323      0.002      0.000      0.115
 H42  C4 #7      H41    5    1    5    0     108.513     -0.323      0.002      0.000      0.115
 H41  C4 #7      H43    5    1    5    0     108.571     -0.265      0.002      0.000      0.115
 H43  C4 #7      H41    5    1    5    0     108.571     -0.265      0.002      0.000      0.115
 H42  C4 #7      H43    5    1    5    0     107.489     -1.347      0.002     -0.001      0.115
 H43  C4 #7      H42    5    1    5    0     107.489     -1.347      0.002     -0.001      0.115
 N2   C5 #8      H51   40    1    5    0     110.010      0.140      0.017      0.002      0.335
 H51  C5 #8      N2     5    1   40    0     110.010      0.140      0.002      0.000      0.023
 N2   C5 #8      H52   40    1    5    0     111.556      1.686      0.017      0.024      0.335
 H52  C5 #8      N2     5    1   40    0     111.556      1.686      0.002      0.000      0.023
 N2   C5 #8      H53   40    1    5    0     110.794      0.924      0.017      0.013      0.335
 H53  C5 #8      N2     5    1   40    0     110.794      0.924      0.002      0.000      0.023
 H51  C5 #8      H52    5    1    5    0     108.150     -0.686      0.002      0.000      0.115
 H52  C5 #8      H51    5    1    5    0     108.150     -0.686      0.002      0.000      0.115
 H51  C5 #8      H53    5    1    5    0     107.232     -1.604      0.002     -0.001      0.115
 H53  C5 #8      H51    5    1    5    0     107.232     -1.604      0.002     -0.001      0.115
 H52  C5 #8      H53    5    1    5    0     108.964      0.128      0.002      0.000      0.115
 H53  C5 #8      H52    5    1    5    0     108.964      0.128      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3269


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C3 #6          3 40  1  1        18.504      -0.038     -0.005
 C1   N1   C3   C2 #5          3 40  1  1       -18.871      -0.039     -0.005
 C2   N1   C3   C1 #4          1 40  1  3        17.446      -0.033     -0.005
 C1   N2   C4   C5 #8          3 40  1  1        29.499      -0.095     -0.005
 C1   N2   C5   C4 #7          3 40  1  1       -30.422      -0.101     -0.005
 C4   N2   C5   C1 #4          1 40  1  3        28.522      -0.089     -0.005
 P1   C1   N1   N2 #3         75  3 40 40         1.072       0.003      0.130
 P1   C1   N2   N1 #2         75  3 40 40        -1.037       0.003      0.130
 N1   C1   N2   P1 #1         40  3 40 75         0.977       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3869


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #4      N1 #2      C2       75   3  40   1     0     162.771     0.342   0.000   3.900   0.000
 P1   C1 #4      N1 #2      C3       75   3  40   1     0       4.791     0.027   0.000   3.900   0.000
 P1   C1 #4      N2 #3      C4       75   3  40   1     0      87.884     3.895   0.000   3.900   0.000
 P1   C1 #4      N2 #3      C5       75   3  40   1     0     -57.378     2.767   0.000   3.900   0.000
 N1   C1 #4      P1 #1      H1       40   3  75  71     0     178.520     0.013   0.000  19.000   0.000
 N1   C1 #4      N2 #3      C4       40   3  40   1     0     -90.975     3.899   0.000   3.900   0.000
 N1   C1 #4      N2 #3      C5       40   3  40   1     0     123.763     2.695   0.000   3.900   0.000
 N2   C1 #4      P1 #1      H1       40   3  75  71     0      -0.228     0.000   0.000  19.000   0.000
 N2   C1 #4      N1 #2      C2       40   3  40   1     0     -18.409     0.389   0.000   3.900   0.000
 N2   C1 #4      N1 #2      C3       40   3  40   1     0    -176.389     0.015   0.000   3.900   0.000
 C1   N1 #2      C2 #5      H21       3  40   1   5     0     176.038     0.003   0.000   0.000   0.250
 C1   N1 #2      C2 #5      H22       3  40   1   5     0      57.233     0.001   0.000   0.000   0.250
 C1   N1 #2      C2 #5      H23       3  40   1   5     0     -63.925     0.003   0.000   0.000   0.250
 C1   N1 #2      C3 #6      H31       3  40   1   5     0    -169.697     0.018   0.000   0.000   0.250
 C1   N1 #2      C3 #6      H32       3  40   1   5     0      70.302     0.018   0.000   0.000   0.250
 C1   N1 #2      C3 #6      H33       3  40   1   5     0     -51.585     0.012   0.000   0.000   0.250
 C1   N2 #3      C4 #7      H41       3  40   1   5     0     -79.147     0.058   0.000   0.000   0.250
 C1   N2 #3      C4 #7      H42       3  40   1   5     0      41.453     0.054   0.000   0.000   0.250
 C1   N2 #3      C4 #7      H43       3  40   1   5     0     160.514     0.060   0.000   0.000   0.250
 C1   N2 #3      C5 #8      H51       3  40   1   5     0    -156.159     0.085   0.000   0.000   0.250
 C1   N2 #3      C5 #8      H52       3  40   1   5     0      83.820     0.085   0.000   0.000   0.250
 C1   N2 #3      C5 #8      H53       3  40   1   5     0     -37.765     0.076   0.000   0.000   0.250
 C2   N1 #2      C3 #6      H31       1  40   1   5     0      31.047     0.118   0.000   0.000   0.250
 C2   N1 #2      C3 #6      H32       1  40   1   5     0     -88.954     0.118   0.000   0.000   0.250
 C2   N1 #2      C3 #6      H33       1  40   1   5     0     149.159     0.131   0.000   0.000   0.250
 C3   N1 #2      C2 #5      H21       1  40   1   5     0     -24.299     0.162   0.000   0.000   0.250
 C3   N1 #2      C2 #5      H22       1  40   1   5     0    -143.104     0.169   0.000   0.000   0.250
 C3   N1 #2      C2 #5      H23       1  40   1   5     0      95.738     0.162   0.000   0.000   0.250
 C4   N2 #3      C5 #8      H51       1  40   1   5     0      57.384     0.001   0.000   0.000   0.250
 C4   N2 #3      C5 #8      H52       1  40   1   5     0     -62.637     0.001   0.000   0.000   0.250
 C4   N2 #3      C5 #8      H53       1  40   1   5     0     175.777     0.003   0.000   0.000   0.250
 C5   N2 #3      C4 #7      H41       1  40   1   5     0      68.351     0.012   0.000   0.000   0.250
 C5   N2 #3      C4 #7      H42       1  40   1   5     0    -171.049     0.013   0.000   0.000   0.250
 C5   N2 #3      C4 #7      H43       1  40   1   5     0     -51.988     0.011   0.000   0.000   0.250

   TOTAL TORSION STRAIN ENERGY =    15.4155


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -46.586    17.007    36.692   -19.685   -79.009    15.416

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      P1 #1       4.088   -0.083    0.283   -0.367   -7.624  4.393  0.115 
 C2 #5      N2 #3       2.739    2.476    3.876   -1.400  -25.977  3.914  0.070 
 C3 #6      P1 #1       3.148    3.124    5.100   -1.977   -9.866  4.393  0.115 
 C3 #6      N2 #3       3.713   -0.061    0.136   -0.197  -19.255  3.914  0.070 
 C4 #7      P1 #1       3.528    0.636    1.588   -0.952   -8.817  4.393  0.115 
 C4 #7      N1 #2       3.210    0.262    0.769   -0.507  -22.228  3.914  0.070 
 C4 #7      C2 #5       3.520   -0.008    0.274   -0.282   12.672  3.938  0.068 
 C5 #8      P1 #1       3.296    1.779    3.254   -1.475   -9.430  4.393  0.115 
 C5 #8      N1 #2       3.503   -0.010    0.278   -0.288  -20.395  3.914  0.070 
 C5 #8      C2 #5       3.738   -0.060    0.131   -0.190   11.942  3.938  0.068 
 H1 #9      N2 #3       2.610   -0.017    0.017   -0.034   -7.070  2.602  0.017 
 H1 #9      C4 #7       3.204   -0.033    0.044   -0.076    3.609  3.276  0.033 
 H1 #9      C5 #8       2.733    0.085    0.300   -0.215    4.220  3.276  0.033 
 H21 #10    N2 #3       3.806   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H21 #10    C1 #4       3.397   -0.021    0.064   -0.085    0.000  3.633  0.027 
 H21 #10    C3 #6       2.539    0.911    1.446   -0.534    0.000  3.599  0.028 
 H22 #11    P1 #1       4.495   -0.031    0.014   -0.046    0.000  4.182  0.037 
 H22 #11    N2 #3       2.572    0.743    1.232   -0.489    0.000  3.563  0.030 
 H22 #11    C1 #4       2.781    0.324    0.634   -0.310    0.000  3.633  0.027 
 H22 #11    C3 #6       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H22 #11    C4 #7       2.949    0.107    0.312   -0.205    0.000  3.599  0.028 
 H22 #11    C5 #8       3.636   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H23 #12    P1 #1       4.339   -0.035    0.023   -0.058    0.000  4.182  0.037 
 H23 #12    N2 #3       2.905    0.125    0.348   -0.224    0.000  3.563  0.030 
 H23 #12    C1 #4       2.810    0.279    0.570   -0.290    0.000  3.633  0.027 
 H23 #12    C3 #6       3.012    0.067    0.245   -0.179    0.000  3.599  0.028 
 H23 #12    C5 #8       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H31 #13    P1 #1       4.221   -0.036    0.033   -0.069    0.000  4.182  0.037 
 H31 #13    C1 #4       3.402   -0.021    0.063   -0.084    0.000  3.633  0.027 
 H31 #13    C2 #5       2.561    0.828    1.334   -0.506    0.000  3.599  0.028 
 H31 #13    H21 #10     2.161    0.490    0.827   -0.337    0.000  2.970  0.022 
 H32 #14    P1 #1       3.255    0.339    0.711   -0.372    0.000  4.182  0.037 
 H32 #14    C1 #4       2.884    0.186    0.431   -0.245    0.000  3.633  0.027 
 H32 #14    C2 #5       2.961    0.098    0.298   -0.199    0.000  3.599  0.028 
 H32 #14    H21 #10     3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H32 #14    H23 #12     3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H33 #15    P1 #1       2.938    1.246    1.963   -0.717    0.000  4.182  0.037 
 H33 #15    C1 #4       2.777    0.331    0.645   -0.313    0.000  3.633  0.027 
 H33 #15    C2 #5       3.350   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H41 #16    P1 #1       3.435    0.133    0.396   -0.263    0.000  4.182  0.037 
 H41 #16    C1 #4       2.878    0.192    0.441   -0.249    0.000  3.633  0.027 
 H41 #16    C5 #8       2.790    0.276    0.569   -0.293    0.000  3.599  0.028 
 H41 #16    H1 #9       2.799   -0.021    0.020   -0.042    0.000  2.792  0.021 
 H42 #17    P1 #1       3.799   -0.015    0.122   -0.137    0.000  4.182  0.037 
 H42 #17    N1 #2       2.999    0.061    0.243   -0.182    0.000  3.563  0.030 
 H42 #17    C1 #4       2.623    0.685    1.136   -0.451    0.000  3.633  0.027 
 H42 #17    C2 #5       3.297   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H42 #17    C5 #8       3.393   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H42 #17    H22 #11     2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H43 #18    P1 #1       4.528   -0.030    0.013   -0.044    0.000  4.182  0.037 
 H43 #18    C1 #4       3.333   -0.015    0.081   -0.096    0.000  3.633  0.027 
 H43 #18    C5 #8       2.659    0.529    0.927   -0.398    0.000  3.599  0.028 
 H43 #18    H22 #11     3.147   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H51 #19    P1 #1       4.359   -0.034    0.021   -0.056    0.000  4.182  0.037 
 H51 #19    C1 #4       3.342   -0.016    0.078   -0.095    0.000  3.633  0.027 
 H51 #19    C4 #7       2.692    0.453    0.820   -0.368    0.000  3.599  0.028 
 H51 #19    H43 #18     2.435    0.081    0.238   -0.157    0.000  2.970  0.022 
 H52 #20    P1 #1       3.250    0.347    0.724   -0.376    0.000  4.182  0.037 
 H52 #20    C1 #4       2.962    0.116    0.323   -0.207    0.000  3.633  0.027 
 H52 #20    C4 #7       2.755    0.330    0.647   -0.317    0.000  3.599  0.028 
 H52 #20    H1 #9       2.253    0.107    0.277   -0.170    0.000  2.792  0.021 
 H52 #20    H41 #16     2.650   -0.002    0.089   -0.091    0.000  2.970  0.022 
 H52 #20    H43 #18     3.036   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H53 #21    P1 #1       3.358    0.204    0.508   -0.305    0.000  4.182  0.037 
 H53 #21    N1 #2       3.514   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H53 #21    C1 #4       2.653    0.598    1.017   -0.419    0.000  3.633  0.027 
 H53 #21    C2 #5       3.717   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H53 #21    C4 #7       3.396   -0.024    0.058   -0.082    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FENYIG

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           6
      PI PAIR ON SP2-N          11
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           6
      PI PAIR ON SP2-N          11
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    O1 #2         7    C2 #3         3    C3 #4         3
 O2 #5         7    N1 #6        10    C4 #7         1    C5 #8         1
 C6 #9         1    C7 #10        1    N2 #11       10    N3 #12       53
 N4 #13       47    C8 #14        3    O3 #15        7    O4 #16        6
 C9 #17        1    C10 #18       1    C11 #19       1    C12 #20       1
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32       5
 H13 #33       5    H14 #34       5    H15 #35       5    H16 #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=ON   O1 #2       O=CN   C2 #3       C=N    C3 #4       C=ON
 O2 #5       O=CN   N1 #6       NC=O   C4 #7       CR     C5 #8       CR  
 C6 #9       CR     C7 #10      CR     N2 #11      NC=O   N3 #12      =N= 
 N4 #13      NAZT   C8 #14      COO    O3 #15      O=CO   O4 #16      OC=O
 C9 #17      CR     C10 #18     CR     C11 #19     CR     C12 #20     CR  
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HC  
 H13 #33     HC     H14 #34     HC     H15 #35     HC     H16 #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.630    O1 #2     -0.570    C2 #3      0.013    C3 #4      0.630
 O2 #5     -0.570    N1 #6     -0.360    C4 #7      0.361    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.300    N2 #11    -0.360    N3 #12     0.357
 N4 #13    -0.370    C8 #14     0.659    O3 #15    -0.570    O4 #16    -0.430
 C9 #17     0.280    C10 #18    0.000    C11 #19    0.000    C12 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 O2 #5      0.000    N1 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    N2 #11     0.000    N3 #12     0.000
 N4 #13     0.000    C8 #14     0.000    O3 #15     0.000    O4 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    C12 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.36498
 
 Bond Stretching          4.29552
 Angle Bending           27.97339
 Out-of-Plane Bending    -2.07299
 Stretch-Bend            -0.66675
 Bond Torsion
     Rotatable Bonds      2.92081
     Ring Bonds          -4.08668
     Total Torsion       -1.16587
 Nonbonded
     vdW Repulsion       55.47171
     vdW Attraction     -37.56418
     Net vdW             17.90753
 Electrostatic          -33.90585
 
     RMS gradient =  2.22E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #2          3    7     0      1.207    1.222   -0.015     0.216    12.950
 C1 #1      C2 #3          3    3     1      1.470    1.489   -0.019     0.117     4.418
 C1 #1      N2 #11         3   10     0      1.384    1.369    0.015     0.088     5.829
 C2 #3      C3 #4          3    3     1      1.469    1.489   -0.020     0.127     4.418
 C2 #3      N3 #12         3   53     0      1.299    1.320   -0.021     0.251     7.637
 C3 #4      O2 #5          3    7     0      1.206    1.222   -0.016     0.232    12.950
 C3 #4      N1 #6          3   10     0      1.380    1.369    0.011     0.049     5.829
 N1 #6      C4 #7         10    1     0      1.456    1.436    0.020     0.132     4.664
 N1 #6      N2 #11        10   10     0      1.437    1.374    0.063     1.005     3.977
 C4 #7      C5 #8          1    1     0      1.534    1.508    0.026     0.196     4.258
 C4 #7      C8 #14         1    3     0      1.536    1.492    0.044     0.527     4.190
 C4 #7      H1 #21         1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #8      C6 #9          1    1     0      1.533    1.508    0.025     0.181     4.258
 C5 #8      H2 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #8      H3 #23         1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #9      C7 #10         1    1     0      1.526    1.508    0.018     0.094     4.258
 C6 #9      H4 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #9      H5 #25         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #10     N2 #11         1   10     0      1.446    1.436    0.010     0.036     4.664
 C7 #10     H6 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #10     H7 #27         1    5     0      1.097    1.093    0.004     0.004     4.766
 N3 #12     N4 #13        53   47     0      1.141    1.140    0.001     0.001    12.192
 C8 #14     O3 #15         3    7     0      1.223    1.222    0.001     0.001    12.950
 C8 #14     O4 #16         3    6     0      1.363    1.355    0.008     0.026     5.801
 O4 #16     C9 #17         6    1     0      1.452    1.418    0.034     0.387     5.047
 C9 #17     C10 #18        1    1     0      1.533    1.508    0.025     0.175     4.258
 C9 #17     C11 #19        1    1     0      1.536    1.508    0.028     0.230     4.258
 C9 #17     C12 #20        1    1     0      1.532    1.508    0.024     0.174     4.258
 C10 #18    H8 #28         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #18    H9 #29         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #18    H10 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #19    H11 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #19    H12 #32        1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #19    H13 #33        1    5     0      1.096    1.093    0.003     0.004     4.766
 C12 #20    H14 #34        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #20    H15 #35        1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #20    H16 #36        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     4.2955


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      C2     7    3    3    1     125.225    117.024      8.201      1.277      0.919
 O1   C1 #1      N2     7    3   10    0     132.383    127.152      5.231      0.524      0.907
 C2   C1 #1      N2     3    3   10    1     102.224    110.421     -8.197      1.758      1.129
 C1   C2 #3      C3     3    3    3    2     112.421    121.775     -9.354      1.680      0.822
 C1   C2 #3      N3     3    3   53    1     123.813    109.169     14.644      4.938      1.170
 C3   C2 #3      N3     3    3   53    1     123.767    109.169     14.598      4.909      1.170
 C2   C3 #4      O2     3    3    7    1     125.918    117.024      8.894      1.495      0.919
 C2   C3 #4      N1     3    3   10    1     102.083    110.421     -8.338      1.821      1.129
 O2   C3 #4      N1     7    3   10    0     131.950    127.152      4.798      0.442      0.907
 C3   N1 #6      C4     3   10    1    0     123.784    119.600      4.184      0.306      0.821
 C3   N1 #6      N2     3   10   10    0     111.332    115.377     -4.045      0.437      1.184
 C4   N1 #6      N2     1   10   10    0     117.223    111.009      6.214      1.010      1.247
 N1   C4 #7      C5    10    1    1    0     110.444    109.960      0.484      0.005      1.050
 N1   C4 #7      C8    10    1    3    0     111.082    102.655      8.427      0.929      0.634
 N1   C4 #7      H1    10    1    5    0     106.791    107.646     -0.855      0.012      0.740
 C5   C4 #7      C8     1    1    3    0     111.352    107.517      3.835      0.244      0.777
 C5   C4 #7      H1     1    1    5    0     110.321    110.549     -0.228      0.001      0.636
 C8   C4 #7      H1     3    1    5    0     106.684    108.385     -1.701      0.042      0.650
 C4   C5 #8      C6     1    1    1    0     111.742    109.608      2.134      0.084      0.851
 C4   C5 #8      H2     1    1    5    0     111.122    110.549      0.573      0.005      0.636
 C4   C5 #8      H3     1    1    5    0     108.872    110.549     -1.677      0.040      0.636
 C6   C5 #8      H2     1    1    5    0     109.520    110.549     -1.029      0.015      0.636
 C6   C5 #8      H3     1    1    5    0     108.440    110.549     -2.109      0.063      0.636
 H2   C5 #8      H3     5    1    5    0     106.991    108.836     -1.845      0.039      0.516
 C5   C6 #9      C7     1    1    1    0     111.100    109.608      1.492      0.041      0.851
 C5   C6 #9      H4     1    1    5    0     109.948    110.549     -0.601      0.005      0.636
 C5   C6 #9      H5     1    1    5    0     109.264    110.549     -1.285      0.023      0.636
 C7   C6 #9      H4     1    1    5    0     109.868    110.549     -0.681      0.006      0.636
 C7   C6 #9      H5     1    1    5    0     109.493    110.549     -1.056      0.016      0.636
 H4   C6 #9      H5     5    1    5    0     107.078    108.836     -1.758      0.035      0.516
 C6   C7 #10     N2     1    1   10    0     111.165    109.960      1.205      0.033      1.050
 C6   C7 #10     H6     1    1    5    0     110.695    110.549      0.146      0.000      0.636
 C6   C7 #10     H7     1    1    5    0     111.043    110.549      0.494      0.003      0.636
 N2   C7 #10     H6    10    1    5    0     108.657    107.646      1.011      0.016      0.740
 N2   C7 #10     H7    10    1    5    0     107.899    107.646      0.253      0.001      0.740
 H6   C7 #10     H7     5    1    5    0     107.241    108.836     -1.595      0.029      0.516
 C1   N2 #11     N1     3   10   10    0     110.623    115.377     -4.754      0.606      1.184
 C1   N2 #11     C7     3   10    1    0     123.704    119.600      4.104      0.295      0.821
 N1   N2 #11     C7    10   10    1    0     115.742    111.009      4.733      0.592      1.247
 C2   N3 #12     N4     3   53   47    0     179.762    180.000     -0.238      0.001      0.574
 C4   C8 #14     O3     1    3    7    0     124.996    124.410      0.586      0.007      0.938
 C4   C8 #14     O4     1    3    6    0     109.421    109.716     -0.295      0.002      1.043
 O3   C8 #14     O4     7    3    6    0     125.578    124.425      1.153      0.033      1.155
 C8   O4 #16     C9     3    6    1    0     120.798    108.055     12.743      2.993      0.923
 O4   C9 #17     C10    6    1    1    0     111.194    108.133      3.061      0.199      0.992
 O4   C9 #17     C11    6    1    1    0     104.669    108.133     -3.464      0.267      0.992
 O4   C9 #17     C12    6    1    1    0     111.310    108.133      3.177      0.215      0.992
 C10  C9 #17     C11    1    1    1    0     108.637    109.608     -0.971      0.018      0.851
 C10  C9 #17     C12    1    1    1    0     112.042    109.608      2.434      0.109      0.851
 C11  C9 #17     C12    1    1    1    0     108.658    109.608     -0.950      0.017      0.851
 C9   C10 #18    H8     1    1    5    0     111.328    110.549      0.779      0.008      0.636
 C9   C10 #18    H9     1    1    5    0     110.766    110.549      0.217      0.001      0.636
 C9   C10 #18    H10    1    1    5    0     111.974    110.549      1.425      0.028      0.636
 H8   C10 #18    H9     5    1    5    0     108.565    108.836     -0.271      0.001      0.516
 H8   C10 #18    H10    5    1    5    0     107.370    108.836     -1.466      0.025      0.516
 H9   C10 #18    H10    5    1    5    0     106.633    108.836     -2.203      0.056      0.516
 C9   C11 #19    H11    1    1    5    0     111.829    110.549      1.280      0.023      0.636
 C9   C11 #19    H12    1    1    5    0     110.818    110.549      0.269      0.001      0.636
 C9   C11 #19    H13    1    1    5    0     110.817    110.549      0.268      0.001      0.636
 H11  C11 #19    H12    5    1    5    0     108.411    108.836     -0.425      0.002      0.516
 H11  C11 #19    H13    5    1    5    0     108.414    108.836     -0.422      0.002      0.516
 H12  C11 #19    H13    5    1    5    0     106.354    108.836     -2.482      0.071      0.516
 C9   C12 #20    H14    1    1    5    0     111.321    110.549      0.772      0.008      0.636
 C9   C12 #20    H15    1    1    5    0     111.974    110.549      1.425      0.028      0.636
 C9   C12 #20    H16    1    1    5    0     110.773    110.549      0.224      0.001      0.636
 H14  C12 #20    H15    5    1    5    0     107.371    108.836     -1.465      0.025      0.516
 H14  C12 #20    H16    5    1    5    0     108.552    108.836     -0.284      0.001      0.516
 H15  C12 #20    H16    5    1    5    0     106.645    108.836     -2.191      0.055      0.516

     TOTAL ANGLE STRAIN ENERGY =    27.9734


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      C2     7    3    3    1     125.225      8.201     -0.015     -0.267      0.866
 C2   C1 #1      O1     3    3    7    1     125.225      8.201     -0.019      0.036     -0.093
 O1   C1 #1      N2     7    3   10    0     132.383      5.231     -0.015     -0.152      0.771
 N2   C1 #1      O1    10    3    7    0     132.383      5.231      0.015      0.068      0.353
 C2   C1 #1      N2     3    3   10    1     102.224     -8.197     -0.019      0.116      0.300
 N2   C1 #1      C2    10    3    3    1     102.224     -8.197      0.015     -0.091      0.300
 C1   C2 #3      C3     3    3    3    3     112.421     -9.354     -0.019      0.133      0.300
 C3   C2 #3      C1     3    3    3    3     112.421     -9.354     -0.020      0.138      0.300
 C1   C2 #3      N3     3    3   53    1     123.813     14.644     -0.019     -0.208      0.300
 N3   C2 #3      C1    53    3    3    1     123.813     14.644     -0.021     -0.231      0.300
 C3   C2 #3      N3     3    3   53    1     123.767     14.598     -0.020     -0.216      0.300
 N3   C2 #3      C3    53    3    3    1     123.767     14.598     -0.021     -0.230      0.300
 C2   C3 #4      O2     3    3    7    1     125.918      8.894     -0.020      0.041     -0.093
 O2   C3 #4      C2     7    3    3    1     125.918      8.894     -0.016     -0.300      0.866
 C2   C3 #4      N1     3    3   10    1     102.083     -8.338     -0.020      0.123      0.300
 N1   C3 #4      C2    10    3    3    1     102.083     -8.338      0.011     -0.069      0.300
 O2   C3 #4      N1     7    3   10    0     131.950      4.798     -0.016     -0.144      0.771
 N1   C3 #4      O2    10    3    7    0     131.950      4.798      0.011      0.047      0.353
 C3   N1 #6      C4     3   10    1    0     123.784      4.184      0.011      0.039      0.340
 C4   N1 #6      C3     1   10    3    0     123.784      4.184      0.020     -0.004     -0.021
 C3   N1 #6      N2     3   10   10    0     111.332     -4.045      0.011     -0.033      0.300
 N2   N1 #6      C3    10   10    3    0     111.332     -4.045      0.063     -0.192      0.300
 C4   N1 #6      N2     1   10   10    0     117.223      6.214      0.020      0.095      0.300
 N2   N1 #6      C4    10   10    1    0     117.223      6.214      0.063      0.295      0.300
 N1   C4 #7      C5    10    1    1    0     110.444      0.484      0.020      0.008      0.338
 C5   C4 #7      N1     1    1   10    0     110.444      0.484      0.026      0.006      0.187
 N1   C4 #7      C8    10    1    3    0     111.082      8.427      0.020      0.084      0.195
 C8   C4 #7      N1     3    1   10    0     111.082      8.427      0.044      0.035      0.038
 N1   C4 #7      H1    10    1    5    0     106.791     -0.855      0.020     -0.011      0.261
 H1   C4 #7      N1     5    1   10    0     106.791     -0.855      0.004      0.000      0.043
 C5   C4 #7      C8     1    1    3    0     111.352      3.835      0.026      0.053      0.211
 C8   C4 #7      C5     3    1    1    0     111.352      3.835      0.044      0.039      0.092
 C5   C4 #7      H1     1    1    5    0     110.321     -0.228      0.026     -0.003      0.227
 H1   C4 #7      C5     5    1    1    0     110.321     -0.228      0.004      0.000      0.070
 C8   C4 #7      H1     3    1    5    0     106.684     -1.701      0.044     -0.029      0.157
 H1   C4 #7      C8     5    1    3    0     106.684     -1.701      0.004     -0.002      0.115
 C4   C5 #8      C6     1    1    1    0     111.742      2.134      0.026      0.029      0.206
 C6   C5 #8      C4     1    1    1    0     111.742      2.134      0.025      0.027      0.206
 C4   C5 #8      H2     1    1    5    0     111.122      0.573      0.026      0.008      0.227
 H2   C5 #8      C4     5    1    1    0     111.122      0.573      0.003      0.000      0.070
 C4   C5 #8      H3     1    1    5    0     108.872     -1.677      0.026     -0.025      0.227
 H3   C5 #8      C4     5    1    1    0     108.872     -1.677      0.005     -0.001      0.070
 C6   C5 #8      H2     1    1    5    0     109.520     -1.029      0.025     -0.015      0.227
 H2   C5 #8      C6     5    1    1    0     109.520     -1.029      0.003     -0.001      0.070
 C6   C5 #8      H3     1    1    5    0     108.440     -2.109      0.025     -0.030      0.227
 H3   C5 #8      C6     5    1    1    0     108.440     -2.109      0.005     -0.002      0.070
 H2   C5 #8      H3     5    1    5    0     106.991     -1.845      0.003     -0.002      0.115
 H3   C5 #8      H2     5    1    5    0     106.991     -1.845      0.005     -0.002      0.115
 C5   C6 #9      C7     1    1    1    0     111.100      1.492      0.025      0.019      0.206
 C7   C6 #9      C5     1    1    1    0     111.100      1.492      0.018      0.014      0.206
 C5   C6 #9      H4     1    1    5    0     109.948     -0.601      0.025     -0.009      0.227
 H4   C6 #9      C5     5    1    1    0     109.948     -0.601      0.002      0.000      0.070
 C5   C6 #9      H5     1    1    5    0     109.264     -1.285      0.025     -0.018      0.227
 H5   C6 #9      C5     5    1    1    0     109.264     -1.285      0.004     -0.001      0.070
 C7   C6 #9      H4     1    1    5    0     109.868     -0.681      0.018     -0.007      0.227
 H4   C6 #9      C7     5    1    1    0     109.868     -0.681      0.002      0.000      0.070
 C7   C6 #9      H5     1    1    5    0     109.493     -1.056      0.018     -0.011      0.227
 H5   C6 #9      C7     5    1    1    0     109.493     -1.056      0.004     -0.001      0.070
 H4   C6 #9      H5     5    1    5    0     107.078     -1.758      0.002     -0.001      0.115
 H5   C6 #9      H4     5    1    5    0     107.078     -1.758      0.004     -0.002      0.115
 C6   C7 #10     N2     1    1   10    0     111.165      1.205      0.018      0.010      0.187
 N2   C7 #10     C6    10    1    1    0     111.165      1.205      0.010      0.011      0.338
 C6   C7 #10     H6     1    1    5    0     110.695      0.146      0.018      0.001      0.227
 H6   C7 #10     C6     5    1    1    0     110.695      0.146      0.002      0.000      0.070
 C6   C7 #10     H7     1    1    5    0     111.043      0.494      0.018      0.005      0.227
 H7   C7 #10     C6     5    1    1    0     111.043      0.494      0.004      0.000      0.070
 N2   C7 #10     H6    10    1    5    0     108.657      1.011      0.010      0.007      0.261
 H6   C7 #10     N2     5    1   10    0     108.657      1.011      0.002      0.000      0.043
 N2   C7 #10     H7    10    1    5    0     107.899      0.253      0.010      0.002      0.261
 H7   C7 #10     N2     5    1   10    0     107.899      0.253      0.004      0.000      0.043
 H6   C7 #10     H7     5    1    5    0     107.241     -1.595      0.002     -0.001      0.115
 H7   C7 #10     H6     5    1    5    0     107.241     -1.595      0.004     -0.002      0.115
 C1   N2 #11     N1     3   10   10    0     110.623     -4.754      0.015     -0.053      0.300
 N1   N2 #11     C1    10   10    3    0     110.623     -4.754      0.063     -0.226      0.300
 C1   N2 #11     C7     3   10    1    0     123.704      4.104      0.015      0.052      0.340
 C7   N2 #11     C1     1   10    3    0     123.704      4.104      0.010     -0.002     -0.021
 N1   N2 #11     C7    10   10    1    0     115.742      4.733      0.063      0.225      0.300
 C7   N2 #11     N1     1   10   10    0     115.742      4.733      0.010      0.037      0.300
 C4   C8 #14     O3     1    3    7    0     124.996      0.586      0.044      0.010      0.154
 O3   C8 #14     C4     7    3    1    0     124.996      0.586      0.001      0.002      0.856
 C4   C8 #14     O4     1    3    6    0     109.421     -0.295      0.044     -0.011      0.338
 O4   C8 #14     C4     6    3    1    0     109.421     -0.295      0.008     -0.004      0.732
 O3   C8 #14     O4     7    3    6    0     125.578      1.153      0.001      0.002      0.578
 O4   C8 #14     O3     6    3    7    0     125.578      1.153      0.008      0.011      0.494
 C8   O4 #16     C9     3    6    1    0     120.798     12.743      0.008      0.064      0.252
 C9   O4 #16     C8     1    6    3    0     120.798     12.743      0.034     -0.165     -0.153
 O4   C9 #17     C10    6    1    1    0     111.194      3.061      0.034      0.108      0.417
 C10  C9 #17     O4     1    1    6    0     111.194      3.061      0.025      0.033      0.173
 O4   C9 #17     C11    6    1    1    0     104.669     -3.464      0.034     -0.122      0.417
 C11  C9 #17     O4     1    1    6    0     104.669     -3.464      0.028     -0.042      0.173
 O4   C9 #17     C12    6    1    1    0     111.310      3.177      0.034      0.112      0.417
 C12  C9 #17     O4     1    1    6    0     111.310      3.177      0.024      0.034      0.173
 C10  C9 #17     C11    1    1    1    0     108.637     -0.971      0.025     -0.012      0.206
 C11  C9 #17     C10    1    1    1    0     108.637     -0.971      0.028     -0.014      0.206
 C10  C9 #17     C12    1    1    1    0     112.042      2.434      0.025      0.031      0.206
 C12  C9 #17     C10    1    1    1    0     112.042      2.434      0.024      0.031      0.206
 C11  C9 #17     C12    1    1    1    0     108.658     -0.950      0.028     -0.014      0.206
 C12  C9 #17     C11    1    1    1    0     108.658     -0.950      0.024     -0.012      0.206
 C9   C10 #18    H8     1    1    5    0     111.328      0.779      0.025      0.011      0.227
 H8   C10 #18    C9     5    1    1    0     111.328      0.779      0.002      0.000      0.070
 C9   C10 #18    H9     1    1    5    0     110.766      0.217      0.025      0.003      0.227
 H9   C10 #18    C9     5    1    1    0     110.766      0.217      0.003      0.000      0.070
 C9   C10 #18    H10    1    1    5    0     111.974      1.425      0.025      0.020      0.227
 H10  C10 #18    C9     5    1    1    0     111.974      1.425      0.001      0.000      0.070
 H8   C10 #18    H9     5    1    5    0     108.565     -0.271      0.002      0.000      0.115
 H9   C10 #18    H8     5    1    5    0     108.565     -0.271      0.003      0.000      0.115
 H8   C10 #18    H10    5    1    5    0     107.370     -1.466      0.002     -0.001      0.115
 H10  C10 #18    H8     5    1    5    0     107.370     -1.466      0.001      0.000      0.115
 H9   C10 #18    H10    5    1    5    0     106.633     -2.203      0.003     -0.002      0.115
 H10  C10 #18    H9     5    1    5    0     106.633     -2.203      0.001     -0.001      0.115
 C9   C11 #19    H11    1    1    5    0     111.829      1.280      0.028      0.021      0.227
 H11  C11 #19    C9     5    1    1    0     111.829      1.280      0.002      0.000      0.070
 C9   C11 #19    H12    1    1    5    0     110.818      0.269      0.028      0.004      0.227
 H12  C11 #19    C9     5    1    1    0     110.818      0.269      0.003      0.000      0.070
 C9   C11 #19    H13    1    1    5    0     110.817      0.268      0.028      0.004      0.227
 H13  C11 #19    C9     5    1    1    0     110.817      0.268      0.003      0.000      0.070
 H11  C11 #19    H12    5    1    5    0     108.411     -0.425      0.002      0.000      0.115
 H12  C11 #19    H11    5    1    5    0     108.411     -0.425      0.003      0.000      0.115
 H11  C11 #19    H13    5    1    5    0     108.414     -0.422      0.002      0.000      0.115
 H13  C11 #19    H11    5    1    5    0     108.414     -0.422      0.003      0.000      0.115
 H12  C11 #19    H13    5    1    5    0     106.354     -2.482      0.003     -0.002      0.115
 H13  C11 #19    H12    5    1    5    0     106.354     -2.482      0.003     -0.002      0.115
 C9   C12 #20    H14    1    1    5    0     111.321      0.772      0.024      0.011      0.227
 H14  C12 #20    C9     5    1    1    0     111.321      0.772      0.002      0.000      0.070
 C9   C12 #20    H15    1    1    5    0     111.974      1.425      0.024      0.020      0.227
 H15  C12 #20    C9     5    1    1    0     111.974      1.425      0.001      0.000      0.070
 C9   C12 #20    H16    1    1    5    0     110.773      0.224      0.024      0.003      0.227
 H16  C12 #20    C9     5    1    1    0     110.773      0.224      0.003      0.000      0.070
 H14  C12 #20    H15    5    1    5    0     107.371     -1.465      0.002     -0.001      0.115
 H15  C12 #20    H14    5    1    5    0     107.371     -1.465      0.001      0.000      0.115
 H14  C12 #20    H16    5    1    5    0     108.552     -0.284      0.002      0.000      0.115
 H16  C12 #20    H14    5    1    5    0     108.552     -0.284      0.003      0.000      0.115
 H15  C12 #20    H16    5    1    5    0     106.645     -2.191      0.001     -0.001      0.115
 H16  C12 #20    H15    5    1    5    0     106.645     -2.191      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6667


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   N2 #11         7  3  3 10         4.131       0.049      0.130
 O1   C1   N2   C2 #3          7  3 10  3        -4.569       0.059      0.130
 C2   C1   N2   O1 #2          3  3 10  7         3.452       0.034      0.130
 C1   C2   C3   N3 #12         3  3  3 53        -0.114       0.000      0.130
 C1   C2   N3   C3 #4          3  3 53  3         0.126       0.000      0.130
 C3   C2   N3   C1 #1          3  3 53  3        -0.126       0.000      0.130
 C2   C3   O2   N1 #6          3  3  7 10        -2.238       0.014      0.130
 C2   C3   N1   O2 #5          3  3 10  7         1.853       0.010      0.130
 O2   C3   N1   C2 #3          7  3 10  3        -2.437       0.017      0.130
 C3   N1   C4   N2 #11         3 10  1 10       -29.171      -0.373     -0.020
 C3   N1   N2   C4 #7          3 10 10  1        25.780      -0.291     -0.020
 C4   N1   N2   C3 #4          1 10 10  3       -27.102      -0.322     -0.020
 C1   N2   N1   C7 #10         3 10 10  1        29.286      -0.376     -0.020
 C1   N2   C7   N1 #6          3 10  1 10       -33.389      -0.489     -0.020
 N1   N2   C7   C1 #1         10 10  1  3        30.548      -0.409     -0.020
 C4   C8   O3   O4 #16         1  3  7  6        -0.715       0.002      0.141
 C4   C8   O4   O3 #15         1  3  6  7         0.621       0.001      0.141
 O3   C8   O4   C4 #7          7  3  6  1        -0.720       0.002      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.0730


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #3      C3 #4      O2        3   3   3   7     1    -175.474     0.004   0.000   0.600   0.000
 C1   C2 #3      C3 #4      N1        3   3   3  10     1       2.238     0.001   0.000   0.600   0.000
 C1   N2 #11     N1 #6      C3        3  10  10   3     0      12.643     0.000   0.000   0.000   0.000
 C1   N2 #11     N1 #6      C4        3  10  10   1     0     163.362     0.000   0.000   0.000   0.000
 C1   N2 #11     C7 #10     C6        3  10   1   1     0    -167.912     0.111  -1.027   0.694   0.948
 C1   N2 #11     C7 #10     H6        3  10   1   5     0     -45.859    -1.076  -2.099   1.363   0.021
 C1   N2 #11     C7 #10     H7        3  10   1   5     0      70.104    -0.200  -2.099   1.363   0.021
 O1   C1 #1      C2 #3      C3        7   3   3   3     1    -170.916     0.015   0.000   0.600   0.000
 O1   C1 #1      C2 #3      N3        7   3   3  53     1       8.948     0.015   0.000   0.600   0.000
 O1   C1 #1      N2 #11     N1        7   3  10  10     0     165.318     0.385   0.000   6.000   0.000
 O1   C1 #1      N2 #11     C7        7   3  10   1     0      21.334     0.419  -0.319   6.294  -0.147
 C2   C1 #1      N2 #11     N1        3   3  10  10     2     -10.006     0.181   0.000   6.000   0.000
 C2   C1 #1      N2 #11     C7        3   3  10   1     2    -153.991     1.154   0.000   6.000   0.000
 C2   C3 #4      N1 #6      C4        3   3  10   1     2    -156.961     0.919   0.000   6.000   0.000
 C2   C3 #4      N1 #6      N2        3   3  10  10     2      -8.513     0.131   0.000   6.000   0.000
 C3   C2 #3      C1 #1      N2        3   3   3  10     1       4.858     0.004   0.000   0.600   0.000
 C3   N1 #6      C4 #7      C5        3  10   1   1     0    -165.430     0.159  -1.027   0.694   0.948
 C3   N1 #6      C4 #7      C8        3  10   1   3     0      70.503    -0.070   3.100  -2.529   1.494
 C3   N1 #6      C4 #7      H1        3  10   1   5     0     -45.456    -1.090  -2.099   1.363   0.021
 C3   N1 #6      N2 #11     C7        3  10  10   1     0     159.751     0.000   0.000   0.000   0.000
 O2   C3 #4      C2 #3      N3        7   3   3  53     1       4.663     0.004   0.000   0.600   0.000
 O2   C3 #4      N1 #6      C4        7   3  10   1     0      20.547     0.358  -0.319   6.294  -0.147
 O2   C3 #4      N1 #6      N2        7   3  10  10     0     168.995     0.219   0.000   6.000   0.000
 N1   C3 #4      C2 #3      N3       10   3   3  53     1    -177.625     0.001   0.000   0.600   0.000
 N1   C4 #7      C5 #8      C6       10   1   1   1     0     -49.733     0.021   0.000   0.000   0.300
 N1   C4 #7      C5 #8      H2       10   1   1   5     0    -172.396     0.017   0.000   0.000   0.427
 N1   C4 #7      C5 #8      H3       10   1   1   5     0      70.016     0.029   0.000   0.000   0.427
 N1   C4 #7      C8 #14     O3       10   1   3   7     0      14.969     2.349   0.338   2.772   2.145
 N1   C4 #7      C8 #14     O4       10   1   3   6     0    -165.789     0.064   0.000   0.400   0.300
 N1   N2 #11     C7 #10     C6       10  10   1   1     0      49.747     0.021   0.000   0.000   0.300
 N1   N2 #11     C7 #10     H6       10  10   1   5     0     171.800     0.014   0.000   0.000   0.300
 N1   N2 #11     C7 #10     H7       10  10   1   5     0     -72.237     0.030   0.000   0.000   0.300
 C4   N1 #6      N2 #11     C7        1  10  10   1     0     -49.530     0.000   0.000   0.000   0.000
 C4   C5 #8      C6 #9      C7        1   1   1   1     0      53.096     0.529   0.103   0.681   0.332
 C4   C5 #8      C6 #9      H4        1   1   1   5     0     174.938     0.001   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H5        1   1   1   5     0     -67.817    -0.089   0.639  -0.630   0.264
 C4   C8 #14     O4 #16     C9        1   3   6   1     0     179.899     0.000  -1.244   5.482   0.365
 C5   C4 #7      N1 #6      N2        1   1  10  10     0      47.809     0.030   0.000   0.000   0.300
 C5   C4 #7      C8 #14     O3        1   1   3   7     0    -108.580     0.703   0.825   0.139   0.325
 C5   C4 #7      C8 #14     O4        1   1   3   6     0      70.662    -0.359  -0.117  -0.333   0.202
 C5   C6 #9      C7 #10     N2        1   1   1  10     0     -52.049     0.013   0.000   0.000   0.300
 C5   C6 #9      C7 #10     H6        1   1   1   5     0    -172.911     0.002   0.639  -0.630   0.264
 C5   C6 #9      C7 #10     H7        1   1   1   5     0      68.089    -0.092   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      C8        1   1   1   3     0      74.178    -0.084   0.066  -0.156   0.143
 C6   C5 #8      C4 #7      H1        1   1   1   5     0    -167.561     0.005   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H2        1   1   1   5     0     176.669     0.000   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H3        1   1   1   5     0     -66.907    -0.080   0.639  -0.630   0.264
 N2   C1 #1      C2 #3      N3       10   3   3  53     1    -175.279     0.004   0.000   0.600   0.000
 N2   N1 #6      C4 #7      C8       10  10   1   3     0     -76.257     0.051   0.000   0.000   0.300
 N2   N1 #6      C4 #7      H1       10  10   1   5     0     167.784     0.030   0.000   0.000   0.300
 N2   C7 #10     C6 #9      H4       10   1   1   5     0    -173.937     0.011   0.000   0.000   0.427
 N2   C7 #10     C6 #9      H5       10   1   1   5     0      68.730     0.022   0.000   0.000   0.427
 C8   C4 #7      C5 #8      H2        3   1   1   5     0     -48.485    -0.180  -0.256   0.058   0.000
 C8   C4 #7      C5 #8      H3        3   1   1   5     0    -166.073     0.000  -0.256   0.058   0.000
 C8   O4 #16     C9 #17     C10       3   6   1   1     0      63.201    -0.395  -0.547   0.000   0.320
 C8   O4 #16     C9 #17     C11       3   6   1   1     0    -179.682     0.000  -0.547   0.000   0.320
 C8   O4 #16     C9 #17     C12       3   6   1   1     0     -62.482    -0.399  -0.547   0.000   0.320
 O3   C8 #14     C4 #7      H1        7   3   1   5     0     130.994    -0.405   0.659  -1.407   0.308
 O3   C8 #14     O4 #16     C9        7   3   6   1     0      -0.865    -0.251   0.682   7.184  -0.935
 O4   C8 #14     C4 #7      H1        6   3   1   5     0     -49.764    -0.341   0.000  -0.624   0.330
 O4   C9 #17     C10 #18    H8        6   1   1   5     0     170.486     0.042  -0.654   1.072   0.279
 O4   C9 #17     C10 #18    H9        6   1   1   5     0      49.583     0.103  -0.654   1.072   0.279
 O4   C9 #17     C10 #18    H10       6   1   1   5     0     -69.306     0.512  -0.654   1.072   0.279
 O4   C9 #17     C11 #19    H11       6   1   1   5     0    -179.940     0.000  -0.654   1.072   0.279
 O4   C9 #17     C11 #19    H12       6   1   1   5     0      58.976     0.292  -0.654   1.072   0.279
 O4   C9 #17     C11 #19    H13       6   1   1   5     0     -58.853     0.289  -0.654   1.072   0.279
 O4   C9 #17     C12 #20    H14       6   1   1   5     0    -170.620     0.041  -0.654   1.072   0.279
 O4   C9 #17     C12 #20    H15       6   1   1   5     0      69.175     0.509  -0.654   1.072   0.279
 O4   C9 #17     C12 #20    H16       6   1   1   5     0     -49.734     0.105  -0.654   1.072   0.279
 C10  C9 #17     C11 #19    H11       1   1   1   5     0     -61.080    -0.008   0.639  -0.630   0.264
 C10  C9 #17     C11 #19    H12       1   1   1   5     0     177.835     0.000   0.639  -0.630   0.264
 C10  C9 #17     C11 #19    H13       1   1   1   5     0      60.007     0.007   0.639  -0.630   0.264
 C10  C9 #17     C12 #20    H14       1   1   1   5     0      64.168    -0.049   0.639  -0.630   0.264
 C10  C9 #17     C12 #20    H15       1   1   1   5     0     -56.036     0.067   0.639  -0.630   0.264
 C10  C9 #17     C12 #20    H16       1   1   1   5     0    -174.945     0.001   0.639  -0.630   0.264
 C11  C9 #17     C10 #18    H8        1   1   1   5     0      55.814     0.071   0.639  -0.630   0.264
 C11  C9 #17     C10 #18    H9        1   1   1   5     0     -65.089    -0.059   0.639  -0.630   0.264
 C11  C9 #17     C10 #18    H10       1   1   1   5     0     176.023     0.001   0.639  -0.630   0.264
 C11  C9 #17     C12 #20    H14       1   1   1   5     0     -55.873     0.070   0.639  -0.630   0.264
 C11  C9 #17     C12 #20    H15       1   1   1   5     0    -176.077     0.001   0.639  -0.630   0.264
 C11  C9 #17     C12 #20    H16       1   1   1   5     0      65.014    -0.059   0.639  -0.630   0.264
 C12  C9 #17     C10 #18    H8        1   1   1   5     0     -64.239    -0.049   0.639  -0.630   0.264
 C12  C9 #17     C10 #18    H9        1   1   1   5     0     174.858     0.001   0.639  -0.630   0.264
 C12  C9 #17     C10 #18    H10       1   1   1   5     0      55.969     0.069   0.639  -0.630   0.264
 C12  C9 #17     C11 #19    H11       1   1   1   5     0      61.055    -0.008   0.639  -0.630   0.264
 C12  C9 #17     C11 #19    H12       1   1   1   5     0     -60.030     0.006   0.639  -0.630   0.264
 C12  C9 #17     C11 #19    H13       1   1   1   5     0    -177.858     0.000   0.639  -0.630   0.264
 H1   C4 #7      C5 #8      H2        5   1   1   5     0      69.776    -1.009   0.284  -1.386   0.314
 H1   C4 #7      C5 #8      H3        5   1   1   5     0     -47.812    -0.493   0.284  -1.386   0.314
 H2   C5 #8      C6 #9      H4        5   1   1   5     0     -61.489    -0.860   0.284  -1.386   0.314
 H2   C5 #8      C6 #9      H5        5   1   1   5     0      55.756    -0.721   0.284  -1.386   0.314
 H3   C5 #8      C6 #9      H4        5   1   1   5     0      54.935    -0.699   0.284  -1.386   0.314
 H3   C5 #8      C6 #9      H5        5   1   1   5     0     172.180    -0.011   0.284  -1.386   0.314
 H4   C6 #9      C7 #10     H6        5   1   1   5     0      65.201    -0.935   0.284  -1.386   0.314
 H4   C6 #9      C7 #10     H7        5   1   1   5     0     -53.799    -0.668   0.284  -1.386   0.314
 H5   C6 #9      C7 #10     H6        5   1   1   5     0     -52.132    -0.621   0.284  -1.386   0.314
 H5   C6 #9      C7 #10     H7        5   1   1   5     0    -171.132    -0.015   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.1659


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -13.078    17.908    55.472   -37.564   -33.906     2.921

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      O1 #2       3.591   -0.058    0.124   -0.182  -24.561  3.776  0.066 
 O2 #5      C1 #1       3.598   -0.059    0.121   -0.180  -24.517  3.776  0.066 
 N1 #6      O1 #2       3.498   -0.057    0.151   -0.208   14.410  3.717  0.070 
 C4 #7      C1 #1       3.644   -0.041    0.193   -0.234   15.338  3.961  0.068 
 C4 #7      C2 #3       3.601   -0.029    0.223   -0.252    0.330  3.961  0.068 
 C4 #7      O2 #5       3.035    0.316    0.838   -0.522  -16.614  3.747  0.067 
 C5 #8      C1 #1       4.231   -0.059    0.029   -0.088    0.000  3.961  0.068 
 C5 #8      C3 #4       3.767   -0.060    0.128   -0.188    0.000  3.961  0.068 
 C6 #9      C1 #1       3.768   -0.060    0.127   -0.188    0.000  3.961  0.068 
 C6 #9      C3 #4       4.225   -0.059    0.029   -0.089    0.000  3.961  0.068 
 C6 #9      N1 #6       2.862    1.498    2.556   -1.058    0.000  3.914  0.070 
 C7 #10     O1 #2       3.040    0.306    0.823   -0.517  -13.785  3.747  0.067 
 C7 #10     C2 #3       3.586   -0.024    0.235   -0.259    0.275  3.961  0.068 
 C7 #10     C3 #4       3.617   -0.034    0.211   -0.245   12.840  3.961  0.068 
 C7 #10     C4 #7       2.940    1.119    2.017   -0.898    9.026  3.938  0.068 
 N2 #11     O2 #5       3.506   -0.059    0.146   -0.205   14.374  3.717  0.070 
 N2 #11     C5 #8       2.873    1.434    2.467   -1.034    0.000  3.914  0.070 
 N3 #12     O1 #2       2.895    0.639    1.345   -0.707  -17.188  3.717  0.070 
 N3 #12     O2 #5       2.902    0.616    1.312   -0.696  -17.147  3.717  0.070 
 N3 #12     N1 #6       3.471   -0.006    0.297   -0.303   -9.082  3.890  0.072 
 N3 #12     N2 #11      3.476   -0.008    0.292   -0.300   -9.070  3.890  0.072 
 N4 #13     C1 #1       3.480    0.011    0.323   -0.312  -16.444  3.938  0.070 
 N4 #13     O1 #2       3.682   -0.070    0.079   -0.149   18.764  3.717  0.070 
 N4 #13     C3 #4       3.478    0.012    0.325   -0.313  -16.456  3.938  0.070 
 N4 #13     O2 #5       3.687   -0.070    0.077   -0.147   18.738  3.717  0.070 
 C8 #14     C1 #1       4.198   -0.062    0.034   -0.096   32.451  3.984  0.068 
 C8 #14     C2 #3       4.126   -0.065    0.043   -0.108    0.702  3.984  0.068 
 C8 #14     C3 #4       3.159    0.468    1.080   -0.611   32.224  3.984  0.068 
 C8 #14     O2 #5       3.524   -0.049    0.157   -0.206  -34.902  3.776  0.066 
 C8 #14     C6 #9       3.169    0.402    0.979   -0.577    0.000  3.961  0.068 
 C8 #14     C7 #10      3.751   -0.059    0.135   -0.193   17.277  3.961  0.068 
 C8 #14     N2 #11      3.150    0.415    1.009   -0.593  -18.468  3.938  0.070 
 O3 #15     C1 #1       3.873   -0.064    0.047   -0.111  -30.394  3.776  0.066 
 O3 #15     C2 #3       3.853   -0.064    0.051   -0.115   -0.650  3.776  0.066 
 O3 #15     C3 #4       3.244    0.071    0.424   -0.352  -36.197  3.776  0.066 
 O3 #15     O2 #5       3.706   -0.068    0.035   -0.103   28.724  3.493  0.076 
 O3 #15     N1 #6       2.801    1.024    1.899   -0.875   17.933  3.717  0.070 
 O3 #15     C5 #8       3.431   -0.036    0.200   -0.236    0.000  3.747  0.067 
 O3 #15     C6 #9       3.605   -0.063    0.108   -0.171    0.000  3.747  0.067 
 O3 #15     C7 #10      3.900   -0.063    0.040   -0.102  -14.382  3.747  0.067 
 O3 #15     N2 #11      3.094    0.189    0.650   -0.461   21.680  3.717  0.070 
 O4 #16     C3 #4       4.297   -0.046    0.013   -0.060  -20.697  3.799  0.067 
 O4 #16     N1 #6       3.633   -0.069    0.104   -0.173   10.471  3.742  0.071 
 O4 #16     C5 #8       2.994    0.458    1.064   -0.606    0.000  3.771  0.068 
 O4 #16     C6 #9       3.898   -0.065    0.044   -0.109    0.000  3.771  0.068 
 C9 #17     C4 #7       3.757   -0.061    0.123   -0.184    6.615  3.938  0.068 
 C9 #17     C5 #8       4.335   -0.053    0.019   -0.072    0.000  3.938  0.068 
 C9 #17     O3 #15      2.829    0.947    1.767   -0.821  -13.805  3.747  0.067 
 C10 #18    C4 #7       4.405   -0.049    0.016   -0.065    0.000  3.938  0.068 
 C10 #18    C8 #14      3.035    0.787    1.548   -0.761    0.000  3.961  0.068 
 C10 #18    O3 #15      3.033    0.319    0.844   -0.525    0.000  3.747  0.067 
 C11 #19    C8 #14      3.675   -0.047    0.174   -0.221    0.000  3.961  0.068 
 C11 #19    O3 #15      4.297   -0.043    0.011   -0.054    0.000  3.747  0.067 
 C12 #20    C4 #7       4.402   -0.049    0.016   -0.065    0.000  3.938  0.068 
 C12 #20    C8 #14      3.031    0.802    1.569   -0.767    0.000  3.961  0.068 
 C12 #20    O3 #15      3.036    0.315    0.836   -0.522    0.000  3.747  0.067 
 H1 #21     C3 #4       2.680    0.528    0.921   -0.393    0.000  3.633  0.027 
 H1 #21     O2 #5       2.798    0.050    0.254   -0.203    0.000  3.280  0.036 
 H1 #21     C6 #9       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H1 #21     C7 #10      3.876   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H1 #21     N2 #11      3.357   -0.025    0.063   -0.088    0.000  3.563  0.030 
 H1 #21     O3 #15      3.163   -0.034    0.057   -0.092    0.000  3.280  0.036 
 H1 #21     O4 #16      2.514    0.494    0.925   -0.432    0.000  3.325  0.035 
 H2 #22     N1 #6       3.408   -0.027    0.052   -0.080    0.000  3.563  0.030 
 H2 #22     C7 #10      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H2 #22     N2 #11      3.870   -0.024    0.010   -0.035    0.000  3.563  0.030 
 H2 #22     C8 #14      2.710    0.460    0.826   -0.366    0.000  3.633  0.027 
 H2 #22     O4 #16      2.657    0.213    0.516   -0.302    0.000  3.325  0.035 
 H2 #22     C9 #17      3.870   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H2 #22     H1 #21      2.591    0.012    0.117   -0.105    0.000  2.970  0.022 
 H3 #23     N1 #6       2.779    0.267    0.565   -0.298    0.000  3.563  0.030 
 H3 #23     C7 #10      2.802    0.259    0.544   -0.285    0.000  3.599  0.028 
 H3 #23     N2 #11      3.275   -0.017    0.085   -0.103    0.000  3.563  0.030 
 H3 #23     C8 #14      3.464   -0.025    0.050   -0.075    0.000  3.633  0.027 
 H3 #23     H1 #21      2.420    0.092    0.255   -0.163    0.000  2.970  0.022 
 H4 #24     N1 #6       3.855   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H4 #24     C4 #7       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H4 #24     N2 #11      3.392   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H4 #24     H2 #22      2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H4 #24     H3 #23      2.448    0.073    0.224   -0.151    0.000  2.970  0.022 
 H5 #25     N1 #6       3.274   -0.017    0.086   -0.103    0.000  3.563  0.030 
 H5 #25     C4 #7       2.838    0.212    0.474   -0.262    0.000  3.599  0.028 
 H5 #25     N2 #11      2.776    0.271    0.571   -0.300    0.000  3.563  0.030 
 H5 #25     C8 #14      2.895    0.174    0.414   -0.239    0.000  3.633  0.027 
 H5 #25     O3 #15      3.094   -0.030    0.076   -0.106    0.000  3.280  0.036 
 H5 #25     O4 #16      3.593   -0.030    0.013   -0.042    0.000  3.325  0.035 
 H5 #25     H2 #22      2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H5 #25     H3 #23      3.053   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #26     C1 #1       2.705    0.471    0.841   -0.371    0.000  3.633  0.027 
 H6 #26     O1 #2       2.835    0.031    0.218   -0.187    0.000  3.280  0.036 
 H6 #26     N1 #6       3.358   -0.025    0.063   -0.088    0.000  3.563  0.030 
 H6 #26     C5 #8       3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H6 #26     H4 #24      2.539    0.028    0.147   -0.120    0.000  2.970  0.022 
 H6 #26     H5 #25      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H7 #27     C1 #1       2.847    0.229    0.496   -0.267    0.000  3.633  0.027 
 H7 #27     O1 #2       3.285   -0.036    0.036   -0.072    0.000  3.280  0.036 
 H7 #27     C2 #3       3.830   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H7 #27     C3 #4       3.860   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H7 #27     N1 #6       2.782    0.263    0.559   -0.296    0.000  3.563  0.030 
 H7 #27     C4 #7       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H7 #27     C5 #8       2.847    0.201    0.457   -0.257    0.000  3.599  0.028 
 H7 #27     H3 #23      2.686   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H7 #27     H4 #24      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H7 #27     H5 #25      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #28     O4 #16      3.410   -0.034    0.025   -0.060    0.000  3.325  0.035 
 H8 #28     C11 #19     2.712    0.410    0.761   -0.351    0.000  3.599  0.028 
 H8 #28     C12 #20     2.842    0.207    0.466   -0.260    0.000  3.599  0.028 
 H9 #29     C8 #14      3.247   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H9 #29     O3 #15      3.453   -0.033    0.019   -0.052    0.000  3.280  0.036 
 H9 #29     O4 #16      2.658    0.212    0.514   -0.302    0.000  3.325  0.035 
 H9 #29     C11 #19     2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H9 #29     C12 #20     3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H10 #30    C8 #14      2.888    0.182    0.425   -0.243    0.000  3.633  0.027 
 H10 #30    O3 #15      2.469    0.537    0.993   -0.455    0.000  3.280  0.036 
 H10 #30    O4 #16      2.824    0.056    0.260   -0.204    0.000  3.325  0.035 
 H10 #30    C11 #19     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H10 #30    C12 #20     2.787    0.280    0.574   -0.294    0.000  3.599  0.028 
 H11 #31    O4 #16      3.347   -0.035    0.032   -0.068    0.000  3.325  0.035 
 H11 #31    C10 #18     2.763    0.317    0.629   -0.311    0.000  3.599  0.028 
 H11 #31    C12 #20     2.763    0.317    0.628   -0.311    0.000  3.599  0.028 
 H11 #31    H8 #28      2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H12 #32    C8 #14      3.913   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H12 #32    O4 #16      2.608    0.291    0.632   -0.341    0.000  3.325  0.035 
 H12 #32    C10 #18     3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H12 #32    C12 #20     2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H13 #33    C8 #14      3.915   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H13 #33    O4 #16      2.606    0.292    0.635   -0.342    0.000  3.325  0.035 
 H13 #33    C10 #18     2.740    0.358    0.686   -0.329    0.000  3.599  0.028 
 H13 #33    C12 #20     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H13 #33    H8 #28      3.041   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13 #33    H9 #29      2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H14 #34    O4 #16      3.411   -0.034    0.025   -0.060    0.000  3.325  0.035 
 H14 #34    C10 #18     2.842    0.208    0.468   -0.260    0.000  3.599  0.028 
 H14 #34    C11 #19     2.713    0.409    0.759   -0.350    0.000  3.599  0.028 
 H14 #34    H8 #28      2.706   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H14 #34    H11 #31     2.528    0.032    0.156   -0.123    0.000  2.970  0.022 
 H14 #34    H12 #32     3.043   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H15 #35    C8 #14      2.883    0.187    0.433   -0.246    0.000  3.633  0.027 
 H15 #35    O3 #15      2.471    0.530    0.982   -0.452    0.000  3.280  0.036 
 H15 #35    O4 #16      2.825    0.056    0.259   -0.204    0.000  3.325  0.035 
 H15 #35    C10 #18     2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H15 #35    C11 #19     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H15 #35    H10 #30     2.586    0.013    0.119   -0.106    0.000  2.970  0.022 
 H16 #36    C8 #14      3.242   -0.002    0.113   -0.115    0.000  3.633  0.027 
 H16 #36    O3 #15      3.458   -0.033    0.018   -0.051    0.000  3.280  0.036 
 H16 #36    O4 #16      2.661    0.208    0.507   -0.299    0.000  3.325  0.035 
 H16 #36    C10 #18     3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H16 #36    C11 #19     2.780    0.291    0.590   -0.299    0.000  3.599  0.028 
 H16 #36    H12 #32     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEPWAY
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    N1 #3        55    N2 #4        55
 C1 #5        41    C2 #6        57    C3 #7         1    H1 #8        36
 H2 #9        36    H3 #10       36    H4 #11        5    H5 #12        5
 H6 #13        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   N1 #3       NCN+   N2 #4       NCN+
 C1 #5       CS2M   C2 #6       CNN+   C3 #7       CR     H1 #8       HNN+
 H2 #9       HNN+   H3 #10      HNN+   H4 #11      HC     H5 #12      HC  
 H6 #13      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    N1 #3     -0.832    N2 #4     -0.754
 C1 #5      1.028    C2 #6      0.604    C3 #7      0.105    H1 #8      0.450
 H2 #9      0.450    H3 #10     0.450    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    N1 #3      0.500    N2 #4      0.500
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -136.46417
 
 Bond Stretching          0.41374
 Angle Bending            9.48504
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.68210
 Bond Torsion
     Rotatable Bonds      0.96500
     Ring Bonds           0.00000
     Total Torsion        0.96500
 Nonbonded
     vdW Repulsion       19.85108
     vdW Attraction      -9.95517
     Net vdW              9.89591
 Electrostatic         -156.54177
 
     RMS gradient =  1.03E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         72   41     0      1.687    1.678    0.009     0.026     4.519
 S2 #2      C1 #5         72   41     0      1.692    1.678    0.014     0.062     4.519
 N1 #3      C1 #5         55   41     0      1.408    1.391    0.017     0.112     5.577
 N1 #3      C2 #6         55   57     0      1.318    1.319   -0.001     0.000     7.227
 N1 #3      H1 #8         55   36     0      1.015    1.014    0.001     0.000     6.744
 N2 #4      C2 #6         55   57     0      1.314    1.319   -0.005     0.014     7.227
 N2 #4      H2 #9         55   36     0      1.026    1.014    0.012     0.066     6.744
 N2 #4      H3 #10        55   36     0      1.008    1.014   -0.006     0.015     6.744
 C2 #6      C3 #7         57    1     0      1.480    1.461    0.019     0.115     4.669
 C3 #7      H4 #11         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H5 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H6 #13         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.4137


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C2    41   55   57    0     130.733    126.801      3.932      0.300      0.911
 C1   N1 #3      H1    41   55   36    0     114.917    134.689    -19.772      4.730      0.485
 C2   N1 #3      H1    57   55   36    0     114.350    119.499     -5.149      0.399      0.663
 C2   N2 #4      H2    57   55   36    0     117.384    119.499     -2.115      0.066      0.663
 C2   N2 #4      H3    57   55   36    0     123.735    119.499      4.236      0.253      0.663
 H2   N2 #4      H3    36   55   36    0     118.881    117.729      1.152      0.010      0.355
 S1   C1 #5      S2    72   41   72    0     125.360    130.128     -4.768      0.470      0.912
 S1   C1 #5      N1    72   41   55    0     112.447    123.972    -11.525      3.090      0.982
 S2   C1 #5      N1    72   41   55    0     122.194    123.972     -1.778      0.069      0.982
 N1   C2 #6      N2    55   57   55    0     125.013    126.476     -1.463      0.041      0.855
 N1   C2 #6      C3    55   57    1    0     117.299    117.865     -0.566      0.007      1.017
 N2   C2 #6      C3    55   57    1    0     117.688    117.865     -0.177      0.001      1.017
 C2   C3 #7      H4    57    1    5    0     111.871    110.420      1.451      0.029      0.626
 C2   C3 #7      H5    57    1    5    0     110.254    110.420     -0.166      0.000      0.626
 C2   C3 #7      H6    57    1    5    0     110.256    110.420     -0.164      0.000      0.626
 H4   C3 #7      H5     5    1    5    0     107.922    108.836     -0.914      0.010      0.516
 H4   C3 #7      H6     5    1    5    0     107.924    108.836     -0.912      0.009      0.516
 H5   C3 #7      H6     5    1    5    0     108.507    108.836     -0.329      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.4850


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C2    41   55   57    0     130.733      3.932      0.017      0.050      0.300
 C2   N1 #3      C1    57   55   41    0     130.733      3.932     -0.001     -0.002      0.300
 C1   N1 #3      H1    41   55   36    0     114.917    -19.772      0.017     -0.253      0.300
 H1   N1 #3      C1    36   55   41    0     114.917    -19.772      0.001     -0.004      0.100
 C2   N1 #3      H1    57   55   36    0     114.350     -5.149     -0.001      0.001      0.080
 H1   N1 #3      C2    36   55   57    0     114.350     -5.149      0.001     -0.001      0.093
 C2   N2 #4      H2    57   55   36    0     117.384     -2.115     -0.005      0.002      0.080
 H2   N2 #4      C2    36   55   57    0     117.384     -2.115      0.012     -0.006      0.093
 C2   N2 #4      H3    57   55   36    0     123.735      4.236     -0.005     -0.004      0.080
 H3   N2 #4      C2    36   55   57    0     123.735      4.236     -0.006     -0.006      0.093
 H2   N2 #4      H3    36   55   36    0     118.881      1.152      0.012      0.004      0.106
 H3   N2 #4      H2    36   55   36    0     118.881      1.152     -0.006     -0.002      0.106
 S1   C1 #5      S2    72   41   72    0     125.360     -4.768      0.009     -0.054      0.500
 S2   C1 #5      S1    72   41   72    0     125.360     -4.768      0.014     -0.084      0.500
 S1   C1 #5      N1    72   41   55    0     112.447    -11.525      0.009     -0.130      0.500
 N1   C1 #5      S1    55   41   72    0     112.447    -11.525      0.017     -0.148      0.300
 S2   C1 #5      N1    72   41   55    0     122.194     -1.778      0.014     -0.031      0.500
 N1   C1 #5      S2    55   41   72    0     122.194     -1.778      0.017     -0.023      0.300
 N1   C2 #6      N2    55   57   55    0     125.013     -1.463     -0.001      0.000      0.125
 N2   C2 #6      N1    55   57   55    0     125.013     -1.463     -0.005      0.002      0.125
 N1   C2 #6      C3    55   57    1    0     117.299     -0.566     -0.001      0.000      0.300
 C3   C2 #6      N1     1   57   55    0     117.299     -0.566      0.019     -0.008      0.300
 N2   C2 #6      C3    55   57    1    0     117.688     -0.177     -0.005      0.001      0.300
 C3   C2 #6      N2     1   57   55    0     117.688     -0.177      0.019     -0.003      0.300
 C2   C3 #7      H4    57    1    5    0     111.871      1.451      0.019      0.021      0.300
 H4   C3 #7      C2     5    1   57    0     111.871      1.451      0.002      0.001      0.100
 C2   C3 #7      H5    57    1    5    0     110.254     -0.166      0.019     -0.002      0.300
 H5   C3 #7      C2     5    1   57    0     110.254     -0.166      0.002      0.000      0.100
 C2   C3 #7      H6    57    1    5    0     110.256     -0.164      0.019     -0.002      0.300
 H6   C3 #7      C2     5    1   57    0     110.256     -0.164      0.002      0.000      0.100
 H4   C3 #7      H5     5    1    5    0     107.922     -0.914      0.002      0.000      0.115
 H5   C3 #7      H4     5    1    5    0     107.922     -0.914      0.002      0.000      0.115
 H4   C3 #7      H6     5    1    5    0     107.924     -0.912      0.002      0.000      0.115
 H6   C3 #7      H4     5    1    5    0     107.924     -0.912      0.002      0.000      0.115
 H5   C3 #7      H6     5    1    5    0     108.507     -0.329      0.002      0.000      0.115
 H6   C3 #7      H5     5    1    5    0     108.507     -0.329      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6821


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   H1 #8         41 55 57 36         0.000       0.000      0.020
 C1   N1   H1   C2 #6         41 55 36 57         0.000       0.000      0.020
 C2   N1   H1   C1 #5         57 55 36 41         0.000       0.000      0.020
 C2   N2   H2   H3 #10        57 55 36 36         0.000       0.000      0.020
 C2   N2   H3   H2 #9         57 55 36 36         0.000       0.000      0.020
 H2   N2   H3   C2 #6         36 55 36 57         0.000       0.000      0.020
 S1   C1   S2   N1 #3         72 41 72 55         0.000       0.000      0.180
 S1   C1   N1   S2 #2         72 41 55 72         0.000       0.000      0.180
 S2   C1   N1   S1 #1         72 41 55 72         0.000       0.000      0.180
 N1   C2   N2   C3 #7         55 57 55  1         0.000       0.000      0.080
 N1   C2   C3   N2 #4         55 57  1 55         0.000       0.000      0.080
 N2   C2   C3   N1 #3         55 57  1 55         0.000       0.000      0.080

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      N1 #3      C2       72  41  55  57     0    -180.000     0.000   0.000   4.800   0.000
 S1   C1 #5      N1 #3      H1       72  41  55  36     0       0.000     0.000   0.000   4.800   0.000
 S2   C1 #5      N1 #3      C2       72  41  55  57     0       0.000     0.000   0.000   4.800   0.000
 S2   C1 #5      N1 #3      H1       72  41  55  36     0    -180.000     0.000   0.000   4.800   0.000
 N1   C2 #6      N2 #4      H2       55  57  55  36     0       0.000     0.965   0.273   8.025   0.692
 N1   C2 #6      N2 #4      H3       55  57  55  36     0    -180.000     0.000   0.273   8.025   0.692
 N1   C2 #6      C3 #7      H4       55  57   1   5     0     179.999     0.000   0.000   0.000   0.000
 N1   C2 #6      C3 #7      H5       55  57   1   5     0      59.896     0.000   0.000   0.000   0.000
 N1   C2 #6      C3 #7      H6       55  57   1   5     0     -59.894     0.000   0.000   0.000   0.000
 N2   C2 #6      N1 #3      C1       55  57  55  41     0       0.000     0.000   0.000  10.000   0.000
 N2   C2 #6      N1 #3      H1       55  57  55  36     0     180.000     0.000   0.273   8.025   0.692
 N2   C2 #6      C3 #7      H4       55  57   1   5     0      -0.002     0.000   0.000   0.000   0.000
 N2   C2 #6      C3 #7      H5       55  57   1   5     0    -120.105     0.000   0.000   0.000   0.000
 N2   C2 #6      C3 #7      H6       55  57   1   5     0     120.105     0.000   0.000   0.000   0.000
 C1   N1 #3      C2 #6      C3       41  55  57   1     0     179.999     0.000   0.000  10.000   0.000
 C3   C2 #6      N1 #3      H1        1  57  55  36     0      -0.001     0.000   0.000  10.000   0.000
 C3   C2 #6      N2 #4      H2        1  57  55  36     0    -179.999     0.000   0.000  10.000   0.000
 C3   C2 #6      N2 #4      H3        1  57  55  36     0       0.001     0.000   0.000  10.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.9650


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -145.681     9.896    19.851    -9.955  -156.542     0.965

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      S1 #1       4.624   -0.092    0.044   -0.136   40.197  4.323  0.106 
 N2 #4      S2 #2       2.968    4.603    7.003   -2.400   62.260  4.323  0.106 
 C1 #5      N2 #4       2.991    0.633    1.324   -0.691  -63.516  3.846  0.068 
 C2 #6      S1 #1       3.876    0.013    0.520   -0.507  -28.725  4.379  0.115 
 C2 #6      S2 #2       3.199    2.484    4.230   -1.746  -34.712  4.379  0.115 
 C3 #7      S1 #1       4.883   -0.087    0.030   -0.117   -5.302  4.393  0.117 
 C3 #7      S2 #2       4.674   -0.103    0.052   -0.156   -5.536  4.393  0.117 
 C3 #7      C1 #5       3.765   -0.060    0.129   -0.189    7.047  3.961  0.068 
 H1 #8      S1 #1       2.561    0.011    0.142   -0.131  -32.198  2.924  0.028 
 H1 #8      N2 #4       3.194   -0.036    0.030   -0.065  -26.059  3.146  0.036 
 H1 #8      C3 #7       2.447    0.543    0.981   -0.437    4.713  3.276  0.033 
 H2 #9      S2 #2       2.137    0.596    1.015   -0.419  -51.257  2.924  0.028 
 H2 #9      N1 #3       2.548    0.172    0.456   -0.283  -35.913  3.146  0.036 
 H2 #9      C1 #5       2.678    0.150    0.403   -0.254   56.312  3.299  0.033 
 H2 #9      C3 #7       3.324   -0.033    0.027   -0.060    3.487  3.276  0.033 
 H3 #10     N1 #3       3.256   -0.034    0.023   -0.058  -28.223  3.146  0.036 
 H3 #10     C3 #7       2.605    0.218    0.511   -0.293    4.433  3.276  0.033 
 H4 #11     N1 #3       3.316   -0.032    0.047   -0.079    0.000  3.409  0.033 
 H4 #11     N2 #4       2.502    0.671    1.156   -0.485    0.000  3.409  0.033 
 H4 #11     H3 #10      2.265    0.098    0.262   -0.164    0.000  2.792  0.021 
 H5 #12     N1 #3       2.700    0.231    0.529   -0.298    0.000  3.409  0.033 
 H5 #12     N2 #4       3.115   -0.017    0.101   -0.118    0.000  3.409  0.033 
 H5 #12     H1 #8       2.502   -0.004    0.083   -0.086    0.000  2.792  0.021 
 H6 #13     N1 #3       2.700    0.231    0.529   -0.298    0.000  3.409  0.033 
 H6 #13     N2 #4       3.115   -0.017    0.101   -0.118    0.000  3.409  0.033 
 H6 #13     H1 #8       2.502   -0.004    0.083   -0.086    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEPWOM
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    F1 #2        11    F2 #3        11    N1 #4        42
 C1 #5         1    C2 #6         4    C1B #7        1    S1B #8       15
 F1B #9       11    F2B #10      11    C2B #11       4    N1B #12      42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      F1 #2       F      F2 #3       F      N1 #4       NSP 
 C1 #5       CR     C2 #6       CSP    C1B #7      CR     S1B #8      S   
 F1B #9      F      F2B #10     F      C2B #11     CSP    N1B #12     NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.266    F1 #2     -0.340    F2 #3     -0.340    N1 #4     -0.557
 C1 #5      0.910    C2 #6      0.593    C1B #7     0.910    S1B #8    -0.266
 F1B #9    -0.340    F2B #10   -0.340    C2B #11    0.593    N1B #12   -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    F1 #2      0.000    F2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C1B #7     0.000    S1B #8     0.000
 F1B #9     0.000    F2B #10    0.000    C2B #11    0.000    N1B #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -15.19947
 
 Bond Stretching          0.66448
 Angle Bending            2.20954
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.40440
 Bond Torsion
     Rotatable Bonds     -1.07013
     Ring Bonds           0.00000
     Total Torsion       -1.07013
 Nonbonded
     vdW Repulsion       14.01956
     vdW Attraction      -9.58377
     Net vdW              4.43580
 Electrostatic          -21.84356
 
     RMS gradient =  1.26E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         15    1     0      1.817    1.805    0.012     0.030     2.893
 S1 #1      C2 #6         15    4     0      1.683    1.690   -0.007     0.014     4.330
 F1 #2      C1 #5         11    1     0      1.365    1.360    0.005     0.010     6.011
 F2 #3      C1 #5         11    1     0      1.363    1.360    0.003     0.005     6.011
 N1 #4      C2 #6         42    4     0      1.158    1.160   -0.002     0.003    16.582
 C1 #5      C1B #7         1    1     0      1.552    1.508    0.044     0.540     4.258
 C1B #7     S1B #8         1   15     0      1.817    1.805    0.012     0.030     2.893
 C1B #7     F1B #9         1   11     0      1.365    1.360    0.005     0.010     6.011
 C1B #7     F2B #10        1   11     0      1.363    1.360    0.003     0.005     6.011
 S1B #8     C2B #11       15    4     0      1.683    1.690   -0.007     0.014     4.330
 C2B #11    N1B #12        4   42     0      1.158    1.160   -0.002     0.003    16.582

      TOTAL BOND STRAIN ENERGY =     0.6645


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     1   15    4    0      96.918     97.370     -0.452      0.006      1.344
 S1   C1 #5      F1    15    1   11    0     107.312    109.517     -2.205      0.136      1.254
 S1   C1 #5      F2    15    1   11    0     109.465    109.517     -0.052      0.000      1.254
 S1   C1 #5      C1B   15    1    1    0     114.254    107.397      6.857      0.729      0.743
 F1   C1 #5      F2    11    1   11    0     105.013    106.081     -1.068      0.041      1.638
 F1   C1 #5      C1B   11    1    1    0     109.788    108.313      1.475      0.058      1.225
 F2   C1 #5      C1B   11    1    1    0     110.555    108.313      2.242      0.133      1.225
 S1   C2 #6      N1    15    4   42    0     179.591    180.000     -0.409      0.002      0.487
 C1   C1B #7     S1B    1    1   15    0     114.255    107.397      6.858      0.729      0.743
 C1   C1B #7     F1B    1    1   11    0     109.788    108.313      1.475      0.058      1.225
 C1   C1B #7     F2B    1    1   11    0     110.555    108.313      2.242      0.133      1.225
 S1B  C1B #7     F1B   15    1   11    0     107.312    109.517     -2.205      0.136      1.254
 S1B  C1B #7     F2B   15    1   11    0     109.465    109.517     -0.052      0.000      1.254
 F1B  C1B #7     F2B   11    1   11    0     105.013    106.081     -1.068      0.041      1.638
 C1B  S1B #8     C2B    1   15    4    0      96.918     97.370     -0.452      0.006      1.344
 S1B  C2B #11    N1B   15    4   42    0     179.591    180.000     -0.409      0.002      0.487

     TOTAL ANGLE STRAIN ENERGY =     2.2095


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     1   15    4    0      96.918     -0.452      0.012     -0.004      0.300
 C2   S1 #1      C1     4   15    1    0      96.918     -0.452     -0.007      0.002      0.300
 S1   C1 #5      F1    15    1   11    0     107.312     -2.205      0.012     -0.034      0.500
 F1   C1 #5      S1    11    1   15    0     107.312     -2.205      0.005     -0.008      0.300
 S1   C1 #5      F2    15    1   11    0     109.465     -0.052      0.012     -0.001      0.500
 F2   C1 #5      S1    11    1   15    0     109.465     -0.052      0.003      0.000      0.300
 S1   C1 #5      C1B   15    1    1    0     114.254      6.857      0.012      0.045      0.217
 C1B  C1 #5      S1     1    1   15    0     114.254      6.857      0.044      0.105      0.139
 F1   C1 #5      F2    11    1   11    0     105.013     -1.068      0.005     -0.008      0.586
 F2   C1 #5      F1    11    1   11    0     105.013     -1.068      0.003     -0.005      0.586
 F1   C1 #5      C1B   11    1    1    0     109.788      1.475      0.005      0.011      0.633
 C1B  C1 #5      F1     1    1   11    0     109.788      1.475      0.044      0.034      0.209
 F2   C1 #5      C1B   11    1    1    0     110.555      2.242      0.003      0.012      0.633
 C1B  C1 #5      F2     1    1   11    0     110.555      2.242      0.044      0.052      0.209
 C1   C1B #7     S1B    1    1   15    0     114.255      6.858      0.044      0.105      0.139
 S1B  C1B #7     C1    15    1    1    0     114.255      6.858      0.012      0.045      0.217
 C1   C1B #7     F1B    1    1   11    0     109.788      1.475      0.044      0.034      0.209
 F1B  C1B #7     C1    11    1    1    0     109.788      1.475      0.005      0.011      0.633
 C1   C1B #7     F2B    1    1   11    0     110.555      2.242      0.044      0.052      0.209
 F2B  C1B #7     C1    11    1    1    0     110.555      2.242      0.003      0.012      0.633
 S1B  C1B #7     F1B   15    1   11    0     107.312     -2.205      0.012     -0.034      0.500
 F1B  C1B #7     S1B   11    1   15    0     107.312     -2.205      0.005     -0.008      0.300
 S1B  C1B #7     F2B   15    1   11    0     109.465     -0.052      0.012     -0.001      0.500
 F2B  C1B #7     S1B   11    1   15    0     109.465     -0.052      0.003      0.000      0.300
 F1B  C1B #7     F2B   11    1   11    0     105.013     -1.068      0.005     -0.008      0.586
 F2B  C1B #7     F1B   11    1   11    0     105.013     -1.068      0.003     -0.005      0.586
 C1B  S1B #8     C2B    1   15    4    0      96.918     -0.452      0.012     -0.004      0.300
 C2B  S1B #8     C1B    4   15    1    0      96.918     -0.452     -0.007      0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4044


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C1B #7     S1B      15   1   1  15     0     180.000     0.000  -0.177   0.000   0.049
 S1   C1 #5      C1B #7     F1B      15   1   1  11     0      59.405     0.000   0.000   0.000   0.300
 S1   C1 #5      C1B #7     F2B      15   1   1  11     0     -55.994     0.003   0.000   0.000   0.300
 F1   C1 #5      S1 #1      C2       11   1  15   4     0     163.062     0.074   0.000   0.000   0.400
 F1   C1 #5      C1B #7     S1B      11   1   1  15     0     -59.405     0.000   0.000   0.000   0.300
 F1   C1 #5      C1B #7     F1B      11   1   1  11     0    -180.000     0.000  -0.387  -0.543   1.405
 F1   C1 #5      C1B #7     F2B      11   1   1  11     0      64.602    -0.699  -0.387  -0.543   1.405
 F2   C1 #5      S1 #1      C2       11   1  15   4     0      49.613     0.029   0.000   0.000   0.400
 F2   C1 #5      C1B #7     S1B      11   1   1  15     0      55.993     0.003   0.000   0.000   0.300
 F2   C1 #5      C1B #7     F1B      11   1   1  11     0     -64.602    -0.699  -0.387  -0.543   1.405
 F2   C1 #5      C1B #7     F2B      11   1   1  11     0    -180.000     0.000  -0.387  -0.543   1.405
 C1   C1B #7     S1B #8     C2B       1   1  15   4     0      74.975     0.058   0.000   0.000   0.400
 C2   S1 #1      C1 #5      C1B       4  15   1   1     0     -74.975     0.058   0.000   0.000   0.400
 F1B  C1B #7     S1B #8     C2B      11   1  15   4     0    -163.062     0.074   0.000   0.000   0.400
 F2B  C1B #7     S1B #8     C2B      11   1  15   4     0     -49.613     0.029   0.000   0.000   0.400

   TOTAL TORSION STRAIN ENERGY =    -1.0701


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.478     4.436    14.020    -9.584   -21.844    -1.070

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      F2 #3       3.423   -0.052    0.094   -0.145   18.108  3.568  0.055 
 C1 #5      N1 #4       3.549   -0.027    0.237   -0.264  -35.080  3.914  0.070 
 C2 #6      F1 #2       3.813   -0.045    0.039   -0.084  -13.000  3.767  0.046 
 C2 #6      F2 #3       2.790    0.836    1.473   -0.637  -17.685  3.767  0.046 
 C1B #7     N1 #4       3.958   -0.069    0.061   -0.130  -42.002  3.914  0.070 
 C1B #7     C2 #6       3.260    0.360    0.909   -0.549   40.605  4.053  0.067 
 S1B #8     S1 #1       4.500   -0.259    0.184   -0.442    3.873  4.369  0.268 
 S1B #8     F1 #2       3.138    0.498    1.191   -0.693    7.065  3.933  0.080 
 S1B #8     F2 #3       3.118    0.555    1.277   -0.722    7.110  3.933  0.080 
 S1B #8     C2 #6       4.857   -0.089    0.025   -0.114  -10.676  4.268  0.133 
 F1B #9     S1 #1       3.138    0.498    1.191   -0.693    7.065  3.933  0.080 
 F1B #9     F2 #3       2.844   -0.071    0.153   -0.224    9.950  2.992  0.080 
 F1B #9     N1 #4       3.190   -0.007    0.223   -0.230   19.413  3.568  0.055 
 F1B #9     C2 #6       2.850    0.634    1.190   -0.556  -23.094  3.767  0.046 
 F2B #10    S1 #1       3.118    0.555    1.277   -0.722    7.110  3.933  0.080 
 F2B #10    F1 #2       2.844   -0.071    0.153   -0.224    9.950  2.992  0.080 
 F2B #10    C2 #6       3.863   -0.044    0.033   -0.077  -17.113  3.767  0.046 
 C2B #11    S1 #1       4.857   -0.089    0.025   -0.114  -10.676  4.268  0.133 
 C2B #11    F1 #2       2.850    0.634    1.190   -0.556  -23.094  3.767  0.046 
 C2B #11    F2 #3       3.863   -0.044    0.033   -0.077  -17.113  3.767  0.046 
 C2B #11    C1 #5       3.260    0.360    0.909   -0.549   40.605  4.053  0.067 
 C2B #11    F1B #9      3.813   -0.045    0.039   -0.084  -13.000  3.767  0.046 
 C2B #11    F2B #10     2.790    0.836    1.473   -0.637  -17.685  3.767  0.046 
 N1B #12    F1 #2       3.190   -0.007    0.223   -0.230   19.413  3.568  0.055 
 N1B #12    C1 #5       3.958   -0.069    0.061   -0.130  -42.002  3.914  0.070 
 N1B #12    C1B #7      3.549   -0.027    0.237   -0.264  -35.080  3.914  0.070 
 N1B #12    F2B #10     3.423   -0.052    0.094   -0.145   18.108  3.568  0.055 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FESCAH
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    O1 #3         7    H1 #4         5
 C1A #5        3    C1B #6        3    O1A #7        7    H1A #8        5
 O1B #9        7    H1B #10       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       C=ON   O1 #3       O=CN   H1 #4       HC  
 C1A #5      C=ON   C1B #6      C=ON   O1A #7      O=CN   H1A #8      HC  
 O1B #9      O=CN   H1B #10     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.180    C1 #2      0.570    O1 #3     -0.570    H1 #4      0.060
 C1A #5     0.570    C1B #6     0.570    O1A #7    -0.570    H1A #8     0.060
 O1B #9    -0.570    H1B #10    0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3      0.000    H1 #4      0.000
 C1A #5     0.000    C1B #6     0.000    O1A #7     0.000    H1A #8     0.000
 O1B #9     0.000    H1B #10    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -66.59850
 
 Bond Stretching          0.11822
 Angle Bending            0.65631
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.09565
 Bond Torsion
     Rotatable Bonds      0.26700
     Ring Bonds           0.00000
     Total Torsion        0.26700
 Nonbonded
     vdW Repulsion       16.63776
     vdW Attraction      -7.44584
     Net vdW              9.19192
 Electrostatic          -76.73630
 
     RMS gradient =  2.02E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.374    1.369    0.005     0.012     5.829
 N1 #1      C1A #5        10    3     0      1.374    1.369    0.005     0.012     5.829
 N1 #1      C1B #6        10    3     0      1.374    1.369    0.005     0.012     5.829
 C1 #2      O1 #3          3    7     0      1.227    1.222    0.005     0.026    12.950
 C1 #2      H1 #4          3    5     0      1.103    1.101    0.002     0.002     4.650
 C1A #5     O1A #7         3    7     0      1.227    1.222    0.005     0.026    12.950
 C1A #5     H1A #8         3    5     0      1.103    1.101    0.002     0.002     4.650
 C1B #6     O1B #9         3    7     0      1.227    1.222    0.005     0.026    12.950
 C1B #6     H1B #10        3    5     0      1.103    1.101    0.002     0.002     4.650

      TOTAL BOND STRAIN ENERGY =     0.1182


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C1A    3   10    3    0     120.000    120.274     -0.274      0.001      0.709
 C1   N1 #1      C1B    3   10    3    0     120.000    120.274     -0.274      0.001      0.709
 C1A  N1 #1      C1B    3   10    3    0     120.000    120.274     -0.274      0.001      0.709
 N1   C1 #2      O1    10    3    7    0     125.883    127.152     -1.269      0.032      0.907
 N1   C1 #2      H1    10    3    5    0     113.558    111.761      1.797      0.061      0.874
 O1   C1 #2      H1     7    3    5    0     120.560    123.439     -2.879      0.124      0.670
 N1   C1A #5     O1A   10    3    7    0     125.882    127.152     -1.270      0.032      0.907
 N1   C1A #5     H1A   10    3    5    0     113.558    111.761      1.797      0.061      0.874
 O1A  C1A #5     H1A    7    3    5    0     120.560    123.439     -2.879      0.124      0.670
 N1   C1B #6     O1B   10    3    7    0     125.883    127.152     -1.269      0.032      0.907
 N1   C1B #6     H1B   10    3    5    0     113.558    111.761      1.797      0.061      0.874
 O1B  C1B #6     H1B    7    3    5    0     120.560    123.439     -2.879      0.124      0.670

     TOTAL ANGLE STRAIN ENERGY =     0.6563


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C1A    3   10    3    0     120.000     -0.274      0.005      0.001     -0.219
 C1A  N1 #1      C1     3   10    3    0     120.000     -0.274      0.005      0.001     -0.219
 C1   N1 #1      C1B    3   10    3    0     120.000     -0.274      0.005      0.001     -0.219
 C1B  N1 #1      C1     3   10    3    0     120.000     -0.274      0.005      0.001     -0.219
 C1A  N1 #1      C1B    3   10    3    0     120.000     -0.274      0.005      0.001     -0.219
 C1B  N1 #1      C1A    3   10    3    0     120.000     -0.274      0.005      0.001     -0.219
 N1   C1 #2      O1    10    3    7    0     125.883     -1.269      0.005     -0.006      0.353
 O1   C1 #2      N1     7    3   10    0     125.883     -1.269      0.005     -0.013      0.771
 N1   C1 #2      H1    10    3    5    0     113.558      1.797      0.005      0.015      0.619
 H1   C1 #2      N1     5    3   10    0     113.558      1.797      0.002      0.002      0.169
 O1   C1 #2      H1     7    3    5    0     120.560     -2.879      0.005     -0.031      0.805
 H1   C1 #2      O1     5    3    7    0     120.560     -2.879      0.002     -0.001      0.032
 N1   C1A #5     O1A   10    3    7    0     125.882     -1.270      0.005     -0.006      0.353
 O1A  C1A #5     N1     7    3   10    0     125.882     -1.270      0.005     -0.013      0.771
 N1   C1A #5     H1A   10    3    5    0     113.558      1.797      0.005      0.015      0.619
 H1A  C1A #5     N1     5    3   10    0     113.558      1.797      0.002      0.002      0.169
 O1A  C1A #5     H1A    7    3    5    0     120.560     -2.879      0.005     -0.031      0.805
 H1A  C1A #5     O1A    5    3    7    0     120.560     -2.879      0.002     -0.001      0.032
 N1   C1B #6     O1B   10    3    7    0     125.883     -1.269      0.005     -0.006      0.353
 O1B  C1B #6     N1     7    3   10    0     125.883     -1.269      0.005     -0.013      0.771
 N1   C1B #6     H1B   10    3    5    0     113.558      1.797      0.005      0.015      0.619
 H1B  C1B #6     N1     5    3   10    0     113.558      1.797      0.002      0.002      0.169
 O1B  C1B #6     H1B    7    3    5    0     120.560     -2.879      0.005     -0.031      0.805
 H1B  C1B #6     O1B    5    3    7    0     120.560     -2.879      0.002     -0.001      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0956


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C1A  C1B #6         3 10  3  3         0.000       0.000     -0.020
 C1   N1   C1B  C1A #5         3 10  3  3         0.000       0.000     -0.020
 C1A  N1   C1B  C1 #2          3 10  3  3         0.000       0.000     -0.020
 N1   C1   O1   H1 #4         10  3  7  5         0.000       0.000      0.102
 N1   C1   H1   O1 #3         10  3  5  7         0.000       0.000      0.102
 O1   C1   H1   N1 #1          7  3  5 10         0.000       0.000      0.102
 N1   C1A  O1A  H1A #8        10  3  7  5         0.000       0.000      0.102
 N1   C1A  H1A  O1A #7        10  3  5  7         0.000       0.000      0.102
 O1A  C1A  H1A  N1 #1          7  3  5 10         0.000       0.000      0.102
 N1   C1B  O1B  H1B #10       10  3  7  5         0.000       0.000      0.102
 N1   C1B  H1B  O1B #9        10  3  5  7         0.000       0.000      0.102
 O1B  C1B  H1B  N1 #1          7  3  5 10         0.000       0.000      0.102

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #1      C1A #5     O1A       3  10   3   7     0     180.000     0.000   0.776  -0.585  -0.145
 C1   N1 #1      C1A #5     H1A       3  10   3   5     0       0.000    -0.542  -0.751   5.348   0.209
 C1   N1 #1      C1B #6     O1B       3  10   3   7     0       0.000     0.631   0.776  -0.585  -0.145
 C1   N1 #1      C1B #6     H1B       3  10   3   5     0     180.000     0.000  -0.751   5.348   0.209
 O1   C1 #2      N1 #1      C1A       7   3  10   3     0       0.000     0.631   0.776  -0.585  -0.145
 O1   C1 #2      N1 #1      C1B       7   3  10   3     0     180.000     0.000   0.776  -0.585  -0.145
 H1   C1 #2      N1 #1      C1A       5   3  10   3     0     180.000     0.000  -0.751   5.348   0.209
 H1   C1 #2      N1 #1      C1B       5   3  10   3     0       0.000    -0.542  -0.751   5.348   0.209
 C1A  N1 #1      C1B #6     O1B       3  10   3   7     0     180.000     0.000   0.776  -0.585  -0.145
 C1A  N1 #1      C1B #6     H1B       3  10   3   5     0       0.000    -0.542  -0.751   5.348   0.209
 C1B  N1 #1      C1A #5     O1A       3  10   3   7     0       0.000     0.631   0.776  -0.585  -0.145
 C1B  N1 #1      C1A #5     H1A       3  10   3   5     0     180.000     0.000  -0.751   5.348   0.209

   TOTAL TORSION STRAIN ENERGY =     0.2670


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -67.277     9.192    16.638    -7.446   -76.736     0.267

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1A #5     O1 #3       2.788    1.251    2.186   -0.935  -28.514  3.776  0.066 
 C1A #5     H1 #4       3.333   -0.015    0.081   -0.096    2.518  3.633  0.027 
 C1B #6     O1 #3       3.536   -0.051    0.150   -0.201  -22.562  3.776  0.066 
 C1B #6     H1 #4       2.509    1.122    1.720   -0.599    3.329  3.633  0.027 
 O1A #7     C1 #2       3.536   -0.051    0.150   -0.201  -22.562  3.776  0.066 
 O1A #7     O1 #3       4.015   -0.049    0.012   -0.061   26.544  3.493  0.076 
 O1A #7     C1B #6      2.788    1.251    2.186   -0.935  -28.514  3.776  0.066 
 H1A #8     C1 #2       2.509    1.122    1.720   -0.599    3.329  3.633  0.027 
 H1A #8     O1 #3       2.386    0.827    1.394   -0.567   -4.663  3.280  0.036 
 H1A #8     C1B #6      3.333   -0.015    0.081   -0.096    2.518  3.633  0.027 
 O1B #9     C1 #2       2.788    1.251    2.186   -0.935  -28.514  3.776  0.066 
 O1B #9     O1 #3       4.015   -0.049    0.012   -0.061   26.544  3.493  0.076 
 O1B #9     H1 #4       2.386    0.827    1.394   -0.567   -4.663  3.280  0.036 
 O1B #9     C1A #5      3.536   -0.051    0.150   -0.201  -22.562  3.776  0.066 
 O1B #9     O1A #7      4.015   -0.049    0.012   -0.061   26.544  3.493  0.076 
 H1B #10    C1 #2       3.333   -0.015    0.081   -0.096    2.518  3.633  0.027 
 H1B #10    C1A #5      2.509    1.122    1.720   -0.599    3.329  3.633  0.027 
 H1B #10    O1A #7      2.386    0.827    1.394   -0.567   -4.663  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FESMIZ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    C1 #4         1
 C2 #5         1    C3 #6         3    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 N1 #13        9    N2 #14       40    O1 #15        6    O2 #16        6
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23       28    H8 #24       28
 H9 #25       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     C1 #4       CR  
 C2 #5       CR     C3 #6       C=N    C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 N1 #13      N=C    N2 #14      NC=N   O1 #15      OR     O2 #16      OR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HNCN   H8 #24      HNCN
 H9 #25      HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    CL3 #3    -0.290    C1 #4      0.870
 C2 #5      0.560    C3 #6      0.414    C4 #7      0.086    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.150    C8 #11    -0.150    C9 #12    -0.150
 N1 #13    -0.513    N2 #14    -0.850    O1 #15    -0.680    O2 #16    -0.217
 H1 #17     0.000    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.400    H8 #24     0.400
 H9 #25     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 N1 #13     0.000    N2 #14     0.000    O1 #15     0.000    O2 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     70.03626
 
 Bond Stretching          3.35340
 Angle Bending            5.10179
 Out-of-Plane Bending    -0.92620
 Stretch-Bend             0.06240
 Bond Torsion
     Rotatable Bonds      6.04053
     Ring Bonds           0.02856
     Total Torsion        6.06909
 Nonbonded
     vdW Repulsion       50.56731
     vdW Attraction     -25.60809
     Net vdW             24.95922
 Electrostatic           31.41656
 
     RMS gradient =  3.48E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #4         12    1     0      1.806    1.773    0.033     0.212     2.974
 CL2 #2     C1 #4         12    1     0      1.800    1.773    0.027     0.146     2.974
 CL3 #3     C1 #4         12    1     0      1.798    1.773    0.025     0.127     2.974
 C1 #4      C2 #5          1    1     0      1.554    1.508    0.046     0.582     4.258
 C2 #5      O1 #15         1    6     0      1.432    1.418    0.014     0.074     5.047
 C2 #5      O2 #16         1    6     0      1.438    1.418    0.020     0.144     5.047
 C2 #5      H1 #17         1    5     0      1.098    1.093    0.005     0.008     4.766
 C3 #6      C4 #7          3   37     1      1.497    1.457    0.040     0.488     4.488
 C3 #6      N1 #13         3    9     0      1.304    1.290    0.014     0.133    10.077
 C3 #6      N2 #14         3   40     0      1.376    1.370    0.006     0.015     6.110
 C4 #7      C5 #8         37   37     0      1.400    1.374    0.026     0.267     5.573
 C4 #7      C9 #12        37   37     0      1.401    1.374    0.027     0.272     5.573
 C5 #8      C6 #9         37   37     0      1.396    1.374    0.022     0.193     5.573
 C5 #8      H2 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #9      C7 #10        37   37     0      1.394    1.374    0.020     0.161     5.573
 C6 #9      H3 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #10     C8 #11        37   37     0      1.395    1.374    0.021     0.163     5.573
 C7 #10     H4 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #11     C9 #12        37   37     0      1.397    1.374    0.023     0.200     5.573
 C8 #11     H5 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #12     H6 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 N1 #13     O2 #16         9    6     0      1.414    1.395    0.019     0.110     4.491
 N2 #14     H7 #23        40   28     0      1.016    1.018   -0.002     0.003     6.576
 N2 #14     H8 #24        40   28     0      1.014    1.018   -0.004     0.008     6.576
 O1 #15     H9 #25         6   21     0      0.979    0.972    0.007     0.030     7.794

      TOTAL BOND STRAIN ENERGY =     3.3534


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #4      CL2   12    1   12    0     107.372    110.422     -3.050      0.228      1.096
 CL1  C1 #4      CL3   12    1   12    0     107.797    110.422     -2.625      0.169      1.096
 CL1  C1 #4      C2    12    1    1    0     110.294    108.679      1.615      0.060      1.056
 CL2  C1 #4      CL3   12    1   12    0     108.445    110.422     -1.977      0.095      1.096
 CL2  C1 #4      C2    12    1    1    0     110.827    108.679      2.148      0.105      1.056
 CL3  C1 #4      C2    12    1    1    0     111.943    108.679      3.264      0.241      1.056
 C1   C2 #5      O1     1    1    6    0     113.173    108.133      5.040      0.533      0.992
 C1   C2 #5      O2     1    1    6    0     110.504    108.133      2.371      0.120      0.992
 C1   C2 #5      H1     1    1    5    0     109.380    110.549     -1.169      0.019      0.636
 O1   C2 #5      O2     6    1    6    0     108.301    111.368     -3.067      0.243      1.156
 O1   C2 #5      H1     6    1    5    0     107.347    108.577     -1.230      0.026      0.781
 O2   C2 #5      H1     6    1    5    0     107.959    108.577     -0.618      0.007      0.781
 C4   C3 #6      N1    37    3    9    1     118.319    119.569     -1.250      0.034      0.997
 C4   C3 #6      N2    37    3   40    1     119.000    118.790      0.210      0.001      0.987
 N1   C3 #6      N2     9    3   40    0     122.680    128.078     -5.398      0.559      0.844
 C3   C4 #7      C5     3   37   37    1     119.965    114.475      5.490      0.507      0.798
 C3   C4 #7      C9     3   37   37    1     120.463    114.475      5.988      0.601      0.798
 C5   C4 #7      C9    37   37   37    0     119.571    119.977     -0.406      0.002      0.669
 C4   C5 #8      C6    37   37   37    0     120.155    119.977      0.178      0.000      0.669
 C4   C5 #8      H2    37   37    5    0     120.554    120.571     -0.017      0.000      0.563
 C6   C5 #8      H2    37   37    5    0     119.290    120.571     -1.281      0.020      0.563
 C5   C6 #9      C7    37   37   37    0     120.037    119.977      0.060      0.000      0.669
 C5   C6 #9      H3    37   37    5    0     119.938    120.571     -0.633      0.005      0.563
 C7   C6 #9      H3    37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C6   C7 #10     C8    37   37   37    0     120.071    119.977      0.094      0.000      0.669
 C6   C7 #10     H4    37   37    5    0     119.945    120.571     -0.626      0.005      0.563
 C8   C7 #10     H4    37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C7   C8 #11     C9    37   37   37    0     120.074    119.977      0.097      0.000      0.669
 C7   C8 #11     H5    37   37    5    0     119.934    120.571     -0.637      0.005      0.563
 C9   C8 #11     H5    37   37    5    0     119.990    120.571     -0.581      0.004      0.563
 C4   C9 #12     C8    37   37   37    0     120.090    119.977      0.113      0.000      0.669
 C4   C9 #12     H6    37   37    5    0     120.865    120.571      0.294      0.001      0.563
 C8   C9 #12     H6    37   37    5    0     119.027    120.571     -1.544      0.030      0.563
 C3   N1 #13     O2     3    9    6    0     110.917    106.872      4.045      0.550      1.579
 C3   N2 #14     H7     3   40   28    0     111.488    114.808     -3.320      0.173      0.700
 C3   N2 #14     H8     3   40   28    0     115.495    114.808      0.687      0.007      0.700
 H7   N2 #14     H8    28   40   28    0     112.012    109.160      2.852      0.098      0.560
 C2   O1 #15     H9     1    6   21    0     101.206    106.503     -5.297      0.506      0.793
 C2   O2 #16     N1     1    6    9    0     108.463    106.496      1.967      0.136      1.628

     TOTAL ANGLE STRAIN ENERGY =     5.1018


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #4      CL2   12    1   12    0     107.372     -3.050      0.033     -0.127      0.508
 CL2  C1 #4      CL1   12    1   12    0     107.372     -3.050      0.027     -0.105      0.508
 CL1  C1 #4      CL3   12    1   12    0     107.797     -2.625      0.033     -0.109      0.508
 CL3  C1 #4      CL1   12    1   12    0     107.797     -2.625      0.025     -0.084      0.508
 CL1  C1 #4      C2    12    1    1    0     110.294      1.615      0.033      0.051      0.386
 C2   C1 #4      CL1    1    1   12    0     110.294      1.615      0.046      0.033      0.176
 CL2  C1 #4      CL3   12    1   12    0     108.445     -1.977      0.027     -0.068      0.508
 CL3  C1 #4      CL2   12    1   12    0     108.445     -1.977      0.025     -0.063      0.508
 CL2  C1 #4      C2    12    1    1    0     110.827      2.148      0.027      0.056      0.386
 C2   C1 #4      CL2    1    1   12    0     110.827      2.148      0.046      0.043      0.176
 CL3  C1 #4      C2    12    1    1    0     111.943      3.264      0.025      0.079      0.386
 C2   C1 #4      CL3    1    1   12    0     111.943      3.264      0.046      0.066      0.176
 C1   C2 #5      O1     1    1    6    0     113.173      5.040      0.046      0.100      0.173
 O1   C2 #5      C1     6    1    1    0     113.173      5.040      0.014      0.076      0.417
 C1   C2 #5      O2     1    1    6    0     110.504      2.371      0.046      0.047      0.173
 O2   C2 #5      C1     6    1    1    0     110.504      2.371      0.020      0.051      0.417
 C1   C2 #5      H1     1    1    5    0     109.380     -1.169      0.046     -0.030      0.227
 H1   C2 #5      C1     5    1    1    0     109.380     -1.169      0.005     -0.001      0.070
 O1   C2 #5      O2     6    1    6    0     108.301     -3.067      0.014     -0.036      0.320
 O2   C2 #5      O1     6    1    6    0     108.301     -3.067      0.020     -0.050      0.320
 O1   C2 #5      H1     6    1    5    0     107.347     -1.230      0.014     -0.019      0.436
 H1   C2 #5      O1     5    1    6    0     107.347     -1.230      0.005      0.000      0.013
 O2   C2 #5      H1     6    1    5    0     107.959     -0.618      0.020     -0.014      0.436
 H1   C2 #5      O2     5    1    6    0     107.959     -0.618      0.005      0.000      0.013
 C4   C3 #6      N1    37    3    9    2     118.319     -1.250      0.040     -0.038      0.300
 N1   C3 #6      C4     9    3   37    2     118.319     -1.250      0.014     -0.013      0.300
 C4   C3 #6      N2    37    3   40    1     119.000      0.210      0.040      0.006      0.300
 N2   C3 #6      C4    40    3   37    1     119.000      0.210      0.006      0.001      0.300
 N1   C3 #6      N2     9    3   40    0     122.680     -5.398      0.014     -0.127      0.680
 N2   C3 #6      N1    40    3    9    0     122.680     -5.398      0.006     -0.020      0.260
 C3   C4 #7      C5     3   37   37    1     119.965      5.490      0.040      0.100      0.179
 C5   C4 #7      C3    37   37    3    1     119.965      5.490      0.026      0.079      0.217
 C3   C4 #7      C9     3   37   37    1     120.463      5.988      0.040      0.109      0.179
 C9   C4 #7      C3    37   37    3    1     120.463      5.988      0.027      0.087      0.217
 C5   C4 #7      C9    37   37   37    0     119.571     -0.406      0.026      0.011     -0.411
 C9   C4 #7      C5    37   37   37    0     119.571     -0.406      0.027      0.011     -0.411
 C4   C5 #8      C6    37   37   37    0     120.155      0.178      0.026     -0.005     -0.411
 C6   C5 #8      C4    37   37   37    0     120.155      0.178      0.022     -0.004     -0.411
 C4   C5 #8      H2    37   37    5    0     120.554     -0.017      0.026      0.000      0.250
 H2   C5 #8      C4     5   37   37    0     120.554     -0.017      0.003      0.000      0.279
 C6   C5 #8      H2    37   37    5    0     119.290     -1.281      0.022     -0.018      0.250
 H2   C5 #8      C6     5   37   37    0     119.290     -1.281      0.003     -0.003      0.279
 C5   C6 #9      C7    37   37   37    0     120.037      0.060      0.022     -0.001     -0.411
 C7   C6 #9      C5    37   37   37    0     120.037      0.060      0.020     -0.001     -0.411
 C5   C6 #9      H3    37   37    5    0     119.938     -0.633      0.022     -0.009      0.250
 H3   C6 #9      C5     5   37   37    0     119.938     -0.633      0.003     -0.001      0.279
 C7   C6 #9      H3    37   37    5    0     120.026     -0.545      0.020     -0.007      0.250
 H3   C6 #9      C7     5   37   37    0     120.026     -0.545      0.003     -0.001      0.279
 C6   C7 #10     C8    37   37   37    0     120.071      0.094      0.020     -0.002     -0.411
 C8   C7 #10     C6    37   37   37    0     120.071      0.094      0.021     -0.002     -0.411
 C6   C7 #10     H4    37   37    5    0     119.945     -0.626      0.020     -0.008      0.250
 H4   C7 #10     C6     5   37   37    0     119.945     -0.626      0.003     -0.002      0.279
 C8   C7 #10     H4    37   37    5    0     119.983     -0.588      0.021     -0.008      0.250
 H4   C7 #10     C8     5   37   37    0     119.983     -0.588      0.003     -0.001      0.279
 C7   C8 #11     C9    37   37   37    0     120.074      0.097      0.021     -0.002     -0.411
 C9   C8 #11     C7    37   37   37    0     120.074      0.097      0.023     -0.002     -0.411
 C7   C8 #11     H5    37   37    5    0     119.934     -0.637      0.021     -0.008      0.250
 H5   C8 #11     C7     5   37   37    0     119.934     -0.637      0.003     -0.001      0.279
 C9   C8 #11     H5    37   37    5    0     119.990     -0.581      0.023     -0.008      0.250
 H5   C8 #11     C9     5   37   37    0     119.990     -0.581      0.003     -0.001      0.279
 C4   C9 #12     C8    37   37   37    0     120.090      0.113      0.027     -0.003     -0.411
 C8   C9 #12     C4    37   37   37    0     120.090      0.113      0.023     -0.003     -0.411
 C4   C9 #12     H6    37   37    5    0     120.865      0.294      0.027      0.005      0.250
 H6   C9 #12     C4     5   37   37    0     120.865      0.294      0.002      0.001      0.279
 C8   C9 #12     H6    37   37    5    0     119.027     -1.544      0.023     -0.022      0.250
 H6   C9 #12     C8     5   37   37    0     119.027     -1.544      0.002     -0.003      0.279
 C3   N1 #13     O2     3    9    6    0     110.917      4.045      0.014      0.042      0.300
 O2   N1 #13     C3     6    9    3    0     110.917      4.045      0.019      0.057      0.300
 C3   N2 #14     H7     3   40   28    0     111.488     -3.320      0.006     -0.011      0.228
 H7   N2 #14     C3    28   40    3    0     111.488     -3.320     -0.002      0.002      0.104
 C3   N2 #14     H8     3   40   28    0     115.495      0.687      0.006      0.002      0.228
 H8   N2 #14     C3    28   40    3    0     115.495      0.687     -0.004     -0.001      0.104
 H7   N2 #14     H8    28   40   28    0     112.012      2.852     -0.002     -0.002      0.094
 H8   N2 #14     H7    28   40   28    0     112.012      2.852     -0.004     -0.003      0.094
 C2   O1 #15     H9     1    6   21    0     101.206     -5.297      0.014     -0.049      0.256
 H9   O1 #15     C2    21    6    1    0     101.206     -5.297      0.007     -0.014      0.143
 C2   O2 #16     N1     1    6    9    0     108.463      1.967      0.020      0.030      0.300
 N1   O2 #16     C2     9    6    1    0     108.463      1.967      0.019      0.028      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0624


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   C3   N1   N2 #14        37  3  9 40         0.309       0.000      0.130
 C4   C3   N2   N1 #13        37  3 40  9        -0.311       0.000      0.130
 N1   C3   N2   C4 #7          9  3 40 37         0.323       0.000      0.130
 C3   C4   C5   C9 #12         3 37 37 37         0.231       0.000      0.027
 C3   C4   C9   C5 #8          3 37 37 37        -0.232       0.000      0.027
 C5   C4   C9   C3 #6         37 37 37  3         0.230       0.000      0.027
 C4   C5   C6   H2 #18        37 37 37  5         0.325       0.000      0.015
 C4   C5   H2   C6 #9         37 37  5 37        -0.327       0.000      0.015
 C6   C5   H2   C4 #7         37 37  5 37         0.322       0.000      0.015
 C5   C6   C7   H3 #19        37 37 37  5        -0.107       0.000      0.015
 C5   C6   H3   C7 #10        37 37  5 37         0.107       0.000      0.015
 C7   C6   H3   C5 #8         37 37  5 37        -0.107       0.000      0.015
 C6   C7   C8   H4 #20        37 37 37  5        -0.361       0.000      0.015
 C6   C7   H4   C8 #11        37 37  5 37         0.360       0.000      0.015
 C8   C7   H4   C6 #9         37 37  5 37        -0.360       0.000      0.015
 C7   C8   C9   H5 #21        37 37 37  5        -0.451       0.000      0.015
 C7   C8   H5   C9 #12        37 37  5 37         0.450       0.000      0.015
 C9   C8   H5   C7 #10        37 37  5 37        -0.450       0.000      0.015
 C4   C9   C8   H6 #22        37 37 37  5         1.327       0.001      0.015
 C4   C9   H6   C8 #11        37 37  5 37        -1.338       0.001      0.015
 C8   C9   H6   C4 #7         37 37  5 37         1.313       0.001      0.015
 C3   N2   H7   H8 #24         3 40 28 28        44.271      -0.301     -0.007
 C3   N2   H8   H7 #23         3 40 28 28       -46.022      -0.325     -0.007
 H7   N2   H8   C3 #6         28 40 28  3        44.475      -0.304     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9262


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #4      C2 #5      O1       12   1   1   6     0    -179.024     0.000   0.000   0.000   0.300
 CL1  C1 #4      C2 #5      O2       12   1   1   6     0      59.325     0.000   0.000   0.000   0.300
 CL1  C1 #4      C2 #5      H1       12   1   1   5     0     -59.394     0.066   0.678  -0.602   0.398
 CL2  C1 #4      C2 #5      O1       12   1   1   6     0     -60.256     0.000   0.000   0.000   0.300
 CL2  C1 #4      C2 #5      O2       12   1   1   6     0     178.092     0.001   0.000   0.000   0.300
 CL2  C1 #4      C2 #5      H1       12   1   1   5     0      59.373     0.066   0.678  -0.602   0.398
 CL3  C1 #4      C2 #5      O1       12   1   1   6     0      60.956     0.000   0.000   0.000   0.300
 CL3  C1 #4      C2 #5      O2       12   1   1   6     0     -60.696     0.000   0.000   0.000   0.300
 CL3  C1 #4      C2 #5      H1       12   1   1   5     0    -179.415     0.000   0.678  -0.602   0.398
 C1   C2 #5      O1 #15     H9        1   1   6  21     0    -161.680     0.077   0.000   0.270   0.237
 C1   C2 #5      O2 #16     N1        1   1   6   9     0     178.809     0.000   0.000   0.000   0.200
 C2   O2 #16     N1 #13     C3        1   6   9   3     0    -173.336     0.048   0.000   3.600   0.000
 C3   C4 #7      C5 #8      C6        3  37  37  37     0     179.683     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H2        3  37  37   5     0       0.061     0.000   0.000   7.000   0.000
 C3   C4 #7      C9 #12     C8        3  37  37  37     0    -179.756     0.000   0.000   7.000   0.000
 C3   C4 #7      C9 #12     H6        3  37  37   5     0       1.791     0.007   0.000   7.000   0.000
 C4   C3 #6      N1 #13     O2       37   3   9   6     0    -179.058     0.004   0.000  16.000   0.000
 C4   C3 #6      N2 #14     H7       37   3  40  28     2     167.392     0.172   0.000   3.600   0.000
 C4   C3 #6      N2 #14     H8       37   3  40  28     2      38.048     1.367   0.000   3.600   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       0.238     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H3       37  37  37   5     0    -179.886     0.000   0.000   7.000   0.000
 C4   C9 #12     C8 #11     C7       37  37  37  37     0      -0.096     0.000   0.000   7.000   0.000
 C4   C9 #12     C8 #11     H5       37  37  37   5     0    -179.576     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      N1       37  37   3   9     1      20.942     0.319   0.000   2.500   0.000
 C5   C4 #7      C3 #6      N2       37  37   3  40     1    -158.706     0.330   0.000   2.500   0.000
 C5   C4 #7      C9 #12     C8       37  37  37  37     0       0.511     0.001   0.000   7.000   0.000
 C5   C4 #7      C9 #12     H6       37  37  37   5     0    -177.943     0.009   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0       0.180     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H4       37  37  37   5     0     179.764     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      C9       37  37  37  37     0      -0.582     0.001   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0      -0.251     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H5       37  37  37   5     0     179.229     0.001   0.000   7.000   0.000
 C7   C6 #9      C5 #8      H2       37  37  37   5     0     179.865     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H6       37  37  37   5     0     178.386     0.006   0.000   7.000   0.000
 C8   C7 #10     C6 #9      H3       37  37  37   5     0    -179.696     0.000   0.000   7.000   0.000
 C9   C4 #7      C3 #6      N1       37  37   3   9     1    -158.791     0.327   0.000   2.500   0.000
 C9   C4 #7      C3 #6      N2       37  37   3  40     1      21.562     0.338   0.000   2.500   0.000
 C9   C4 #7      C5 #8      H2       37  37  37   5     0     179.796     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H4       37  37  37   5     0    -179.835     0.000   0.000   7.000   0.000
 N1   C3 #6      N2 #14     H7        9   3  40  28     0     -12.240     1.300   1.496   4.369  -0.417
 N1   C3 #6      N2 #14     H8        9   3  40  28     0    -141.583     1.551   1.496   4.369  -0.417
 N1   O2 #16     C2 #5      O1        9   6   1   6     0      54.324     0.004   0.000   0.000   0.200
 N1   O2 #16     C2 #5      H1        9   6   1   5     0     -61.611     0.000   0.000   0.000   0.200
 N2   C3 #6      N1 #13     O2       40   3   9   6     0       0.576     0.002   0.000  16.000   0.000
 O2   C2 #5      O1 #15     H9        6   1   6  21     0     -38.799    -0.100   1.488  -3.401  -0.320
 H1   C2 #5      O1 #15     H9        5   1   6  21     0      77.532     0.167   0.596  -0.276   0.346
 H2   C5 #8      C6 #9      H3        5  37  37   5     0      -0.259     0.000   0.000   7.000   0.000
 H3   C6 #9      C7 #10     H4        5  37  37   5     0      -0.112     0.000   0.000   7.000   0.000
 H4   C7 #10     C8 #11     H5        5  37  37   5     0      -0.355     0.000   0.000   7.000   0.000
 H5   C8 #11     C9 #12     H6        5  37  37   5     0      -1.094     0.003   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.0691


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    62.416    24.959    50.567   -25.608    31.417     6.041

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      C2 #5       3.478    0.023    0.339   -0.316   16.359  3.961  0.068 
 C6 #9      C3 #6       3.794   -0.046    0.175   -0.220   -4.021  4.095  0.067 
 C7 #10     C3 #6       4.295   -0.062    0.036   -0.098   -4.743  4.095  0.067 
 C7 #10     C4 #7       2.798    3.917    5.756   -1.839   -1.131  4.193  0.068 
 C8 #11     C3 #6       3.798   -0.046    0.172   -0.219   -4.017  4.095  0.067 
 C8 #11     C5 #8       2.792    3.996    5.858   -1.863    1.972  4.193  0.068 
 C9 #12     C6 #9       2.793    3.981    5.839   -1.858    1.971  4.193  0.068 
 N1 #13     CL1 #1      4.378   -0.104    0.036   -0.140   11.156  3.952  0.137 
 N1 #13     CL3 #3      4.407   -0.101    0.033   -0.134   11.084  3.952  0.137 
 N1 #13     C1 #4       3.705   -0.064    0.119   -0.183  -29.605  3.867  0.069 
 N1 #13     C5 #8       2.849    2.024    3.242   -1.219    6.611  4.015  0.066 
 N1 #13     C6 #9       4.235   -0.060    0.033   -0.094    5.963  4.015  0.066 
 N1 #13     C9 #12      3.653   -0.029    0.216   -0.246    5.175  4.015  0.066 
 N2 #14     C2 #5       3.984   -0.069    0.056   -0.124  -39.185  3.914  0.070 
 N2 #14     C5 #8       3.721   -0.038    0.200   -0.238    8.422  4.055  0.068 
 N2 #14     C8 #11      4.294   -0.061    0.032   -0.093    9.746  4.055  0.068 
 N2 #14     C9 #12      2.910    1.820    2.980   -1.160   10.729  4.055  0.068 
 O1 #15     CL1 #1      4.073   -0.120    0.067   -0.187   11.912  3.866  0.132 
 O1 #15     CL2 #2      3.157    0.537    1.519   -0.982   15.313  3.866  0.132 
 O1 #15     CL3 #3      3.188    0.441    1.364   -0.923   15.169  3.866  0.132 
 O1 #15     C3 #6       3.805   -0.067    0.066   -0.133  -24.239  3.799  0.067 
 O1 #15     N1 #13      2.641    1.954    3.198   -1.243   32.281  3.682  0.073 
 O2 #16     CL1 #1      3.091    0.790    1.915   -1.125    4.989  3.866  0.132 
 O2 #16     CL2 #2      4.056   -0.122    0.071   -0.193    3.817  3.866  0.132 
 O2 #16     CL3 #3      3.138    0.604    1.627   -1.022    4.917  3.866  0.132 
 O2 #16     C4 #7       3.648   -0.043    0.163   -0.206   -1.260  3.936  0.063 
 O2 #16     C5 #8       4.241   -0.053    0.024   -0.077    2.519  3.936  0.063 
 O2 #16     N2 #14      2.557    3.248    4.910   -1.662   17.624  3.742  0.071 
 H1 #17     CL1 #1      2.937    0.377    0.858   -0.481    0.000  3.713  0.053 
 H1 #17     CL2 #2      2.944    0.362    0.835   -0.473    0.000  3.713  0.053 
 H1 #17     CL3 #3      3.744   -0.052    0.047   -0.100    0.000  3.713  0.053 
 H1 #17     C3 #6       3.785   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H1 #17     N1 #13      2.551    0.670    1.142   -0.473    0.000  3.489  0.031 
 H2 #18     C3 #6       2.725    0.427    0.780   -0.353    5.570  3.633  0.027 
 H2 #18     C7 #10      3.397   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H2 #18     C8 #11      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #18     C9 #12      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #18     N1 #13      2.560    0.641    1.103   -0.462   -9.791  3.489  0.031 
 H3 #19     C4 #7       3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H3 #19     C8 #11      3.401   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H3 #19     C9 #12      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H3 #19     H2 #18      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H4 #20     C4 #7       3.885   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H4 #20     C5 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #20     C9 #12      3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #20     H3 #19      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H5 #21     C4 #7       3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H5 #21     C5 #8       3.879   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #21     C6 #9       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #21     H4 #20      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H6 #22     C3 #6       2.741    0.395    0.736   -0.340    5.539  3.633  0.027 
 H6 #22     C5 #8       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H6 #22     C6 #9       3.879   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H6 #22     C7 #10      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #22     N2 #14      2.617    0.605    1.043   -0.438  -15.878  3.563  0.030 
 H6 #22     H5 #21      2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H7 #23     C2 #5       3.493   -0.029    0.014   -0.043   20.995  3.276  0.033 
 H7 #23     C4 #7       3.338   -0.031    0.040   -0.071    2.534  3.403  0.031 
 H7 #23     N1 #13      2.466   -0.017    0.029   -0.045  -20.312  2.561  0.018 
 H7 #23     O2 #16      2.087    0.034    0.147   -0.112  -13.487  2.469  0.019 
 H8 #24     C4 #7       2.666    0.263    0.568   -0.305    3.162  3.403  0.031 
 H8 #24     C9 #12      2.776    0.131    0.366   -0.235   -7.051  3.403  0.031 
 H8 #24     H6 #22      2.380    0.030    0.149   -0.119    8.198  2.792  0.021 
 H9 #25     C1 #4       3.249   -0.033    0.037   -0.070   26.268  3.276  0.033 
 H9 #25     C3 #6       3.130   -0.029    0.064   -0.092   17.285  3.299  0.033 
 H9 #25     N1 #13      2.016    0.137    0.304   -0.167  -32.984  2.561  0.018 
 H9 #25     O2 #16      2.246   -0.008    0.061   -0.070   -9.414  2.469  0.019 
 H9 #25     H1 #17      2.322    0.059    0.199   -0.140    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FETRUR

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N          13
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          14
      PI PAIR ON SP2-N          13
 SUBRING  2 has  4 PI electrons
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N          13
      PI PAIR ON SP2-N          14
 SUBRING  3 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        34    C1 #2         1    N2 #3         8    C2 #4         1
 H1 #5        36    H2 #6         5    H3 #7         5    H4 #8         5
 C1C #9        1    C1D #10       1    H2L #11       5    C2C #12       1
 N2D #13       8    N2C #14       8    H2C #15       5    H2I #16       5
 H2D #17       5    H2M #18       5    H3C #19       5    H4C #20       5
 C2D #21       1    H3D #22       5    H4D #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR+    C1 #2       CR     N2 #3       NR     C2 #4       CR  
 H1 #5       HNR+   H2 #6       HC     H3 #7       HC     H4 #8       HC  
 C1C #9      CR     C1D #10     CR     H2L #11     HC     C2C #12     CR  
 N2D #13     NR     N2C #14     NR     H2C #15     HC     H2I #16     HC  
 H2D #17     HC     H2M #18     HC     H3C #19     HC     H4C #20     HC  
 C2D #21     CR     H3D #22     HC     H4D #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.959    C1 #2      0.773    N2 #3     -0.810    C2 #4      0.540
 H1 #5      0.450    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 C1C #9     0.773    C1D #10    0.773    H2L #11    0.000    C2C #12    0.540
 N2D #13   -0.810    N2C #14   -0.810    H2C #15    0.000    H2I #16    0.000
 H2D #17    0.000    H2M #18    0.000    H3C #19    0.000    H4C #20    0.000
 C2D #21    0.540    H3D #22    0.000    H4D #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 C1C #9     0.000    C1D #10    0.000    H2L #11    0.000    C2C #12    0.000
 N2D #13    0.000    N2C #14    0.000    H2C #15    0.000    H2I #16    0.000
 H2D #17    0.000    H2M #18    0.000    H3C #19    0.000    H4C #20    0.000
 C2D #21    0.000    H3D #22    0.000    H4D #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -433.93729
 
 Bond Stretching          0.37719
 Angle Bending            4.86453
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00556
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -4.11558
     Total Torsion       -4.11558
 Nonbonded
     vdW Repulsion       76.40080
     vdW Attraction     -34.78413
     Net vdW             41.61667
 Electrostatic         -476.68566
 
     RMS gradient =  2.02E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         34    1     0      1.472    1.480   -0.008     0.018     3.844
 N1 #1      H1 #5         34   36     0      1.022    1.028   -0.006     0.017     6.163
 N1 #1      C1C #9        34    1     0      1.472    1.480   -0.008     0.018     3.844
 N1 #1      C1D #10       34    1     0      1.472    1.480   -0.008     0.018     3.844
 C1 #2      N2 #3          1    8     0      1.441    1.451   -0.010     0.037     5.084
 C1 #2      H2 #6          1    5     0      1.098    1.093    0.005     0.008     4.766
 C1 #2      H2L #11        1    5     0      1.098    1.093    0.005     0.008     4.766
 N2 #3      C2 #4          8    1     0      1.457    1.451    0.006     0.014     5.084
 N2 #3      C2C #12        8    1     0      1.457    1.451    0.006     0.014     5.084
 C2 #4      H3 #7          1    5     0      1.098    1.093    0.005     0.010     4.766
 C2 #4      H4 #8          1    5     0      1.098    1.093    0.005     0.010     4.766
 C2 #4      N2D #13        1    8     0      1.457    1.451    0.006     0.014     5.084
 C1C #9     N2C #14        1    8     0      1.441    1.451   -0.010     0.037     5.084
 C1C #9     H2C #15        1    5     0      1.098    1.093    0.005     0.008     4.766
 C1C #9     H2I #16        1    5     0      1.098    1.093    0.005     0.008     4.766
 C1D #10    N2D #13        1    8     0      1.441    1.451   -0.010     0.037     5.084
 C1D #10    H2D #17        1    5     0      1.098    1.093    0.005     0.008     4.766
 C1D #10    H2M #18        1    5     0      1.098    1.093    0.005     0.008     4.766
 C2C #12    N2C #14        1    8     0      1.457    1.451    0.006     0.014     5.084
 C2C #12    H3C #19        1    5     0      1.098    1.093    0.005     0.010     4.766
 C2C #12    H4C #20        1    5     0      1.098    1.093    0.005     0.010     4.766
 N2D #13    C2D #21        8    1     0      1.457    1.451    0.006     0.014     5.084
 N2C #14    C2D #21        8    1     0      1.457    1.451    0.006     0.014     5.084
 C2D #21    H3D #22        1    5     0      1.098    1.093    0.005     0.010     4.766
 C2D #21    H4D #23        1    5     0      1.098    1.093    0.005     0.010     4.766

      TOTAL BOND STRAIN ENERGY =     0.3772


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     1   34   36    0     110.064    111.206     -1.142      0.017      0.576
 C1   N1 #1      C1C    1   34    1    0     108.871    112.251     -3.380      0.221      0.862
 C1   N1 #1      C1D    1   34    1    0     108.872    112.251     -3.379      0.221      0.862
 H1   N1 #1      C1C   36   34    1    0     110.065    111.206     -1.141      0.017      0.576
 H1   N1 #1      C1D   36   34    1    0     110.064    111.206     -1.141      0.017      0.576
 C1C  N1 #1      C1D    1   34    1    0     108.871    112.251     -3.380      0.221      0.862
 N1   C1 #2      N2    34    1    8    0     109.735    113.412     -3.677      0.346      1.138
 N1   C1 #2      H2    34    1    5    0     108.167    106.224      1.943      0.071      0.872
 N1   C1 #2      H2L   34    1    5    0     108.167    106.224      1.943      0.071      0.872
 N2   C1 #2      H2     8    1    5    0     112.178    110.297      1.881      0.050      0.653
 N2   C1 #2      H2L    8    1    5    0     112.178    110.297      1.881      0.050      0.653
 H2   C1 #2      H2L    5    1    5    0     106.228    108.836     -2.608      0.078      0.516
 C1   N2 #3      C2     1    8    1    0     109.758    107.018      2.740      0.176      1.090
 C1   N2 #3      C2C    1    8    1    0     109.758    107.018      2.740      0.176      1.090
 C2   N2 #3      C2C    1    8    1    0     109.175    107.018      2.157      0.109      1.090
 N2   C2 #4      H3     8    1    5    0     110.698    110.297      0.401      0.002      0.653
 N2   C2 #4      H4     8    1    5    0     110.589    110.297      0.292      0.001      0.653
 N2   C2 #4      N2D    8    1    8    0     109.523    110.856     -1.333      0.047      1.203
 H3   C2 #4      H4     5    1    5    0     104.673    108.836     -4.163      0.202      0.516
 H3   C2 #4      N2D    5    1    8    0     110.698    110.297      0.401      0.002      0.653
 H4   C2 #4      N2D    5    1    8    0     110.589    110.297      0.292      0.001      0.653
 N1   C1C #9     N2C   34    1    8    0     109.735    113.412     -3.677      0.346      1.138
 N1   C1C #9     H2C   34    1    5    0     108.167    106.224      1.943      0.071      0.872
 N1   C1C #9     H2I   34    1    5    0     108.167    106.224      1.943      0.071      0.872
 N2C  C1C #9     H2C    8    1    5    0     112.178    110.297      1.881      0.050      0.653
 N2C  C1C #9     H2I    8    1    5    0     112.178    110.297      1.881      0.050      0.653
 H2C  C1C #9     H2I    5    1    5    0     106.228    108.836     -2.608      0.078      0.516
 N1   C1D #10    N2D   34    1    8    0     109.735    113.412     -3.677      0.346      1.138
 N1   C1D #10    H2D   34    1    5    0     108.167    106.224      1.943      0.071      0.872
 N1   C1D #10    H2M   34    1    5    0     108.167    106.224      1.943      0.071      0.872
 N2D  C1D #10    H2D    8    1    5    0     112.178    110.297      1.881      0.050      0.653
 N2D  C1D #10    H2M    8    1    5    0     112.178    110.297      1.881      0.050      0.653
 H2D  C1D #10    H2M    5    1    5    0     106.228    108.836     -2.608      0.078      0.516
 N2   C2C #12    N2C    8    1    8    0     109.523    110.856     -1.333      0.047      1.203
 N2   C2C #12    H3C    8    1    5    0     110.698    110.297      0.401      0.002      0.653
 N2   C2C #12    H4C    8    1    5    0     110.589    110.297      0.292      0.001      0.653
 N2C  C2C #12    H3C    8    1    5    0     110.698    110.297      0.401      0.002      0.653
 N2C  C2C #12    H4C    8    1    5    0     110.589    110.297      0.292      0.001      0.653
 H3C  C2C #12    H4C    5    1    5    0     104.674    108.836     -4.162      0.202      0.516
 C2   N2D #13    C1D    1    8    1    0     109.758    107.018      2.740      0.176      1.090
 C2   N2D #13    C2D    1    8    1    0     109.175    107.018      2.157      0.109      1.090
 C1D  N2D #13    C2D    1    8    1    0     109.758    107.018      2.740      0.176      1.090
 C1C  N2C #14    C2C    1    8    1    0     109.758    107.018      2.740      0.176      1.090
 C1C  N2C #14    C2D    1    8    1    0     109.758    107.018      2.740      0.176      1.090
 C2C  N2C #14    C2D    1    8    1    0     109.175    107.018      2.157      0.109      1.090
 N2D  C2D #21    N2C    8    1    8    0     109.523    110.856     -1.333      0.047      1.203
 N2D  C2D #21    H3D    8    1    5    0     110.698    110.297      0.401      0.002      0.653
 N2D  C2D #21    H4D    8    1    5    0     110.588    110.297      0.291      0.001      0.653
 N2C  C2D #21    H3D    8    1    5    0     110.698    110.297      0.401      0.002      0.653
 N2C  C2D #21    H4D    8    1    5    0     110.588    110.297      0.291      0.001      0.653
 H3D  C2D #21    H4D    5    1    5    0     104.674    108.836     -4.162      0.202      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.8645


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     1   34   36    0     110.064     -1.142     -0.008      0.004      0.160
 H1   N1 #1      C1    36   34    1    0     110.064     -1.142     -0.006      0.000     -0.009
 C1   N1 #1      C1C    1   34    1    0     108.871     -3.380     -0.008      0.014      0.202
 C1C  N1 #1      C1     1   34    1    0     108.871     -3.380     -0.008      0.014      0.202
 C1   N1 #1      C1D    1   34    1    0     108.872     -3.379     -0.008      0.014      0.202
 C1D  N1 #1      C1     1   34    1    0     108.872     -3.379     -0.008      0.014      0.202
 H1   N1 #1      C1C   36   34    1    0     110.065     -1.141     -0.006      0.000     -0.009
 C1C  N1 #1      H1     1   34   36    0     110.065     -1.141     -0.008      0.004      0.160
 H1   N1 #1      C1D   36   34    1    0     110.064     -1.141     -0.006      0.000     -0.009
 C1D  N1 #1      H1     1   34   36    0     110.064     -1.141     -0.008      0.004      0.160
 C1C  N1 #1      C1D    1   34    1    0     108.871     -3.380     -0.008      0.014      0.202
 C1D  N1 #1      C1C    1   34    1    0     108.871     -3.380     -0.008      0.014      0.202
 N1   C1 #2      N2    34    1    8    0     109.735     -3.677     -0.008      0.022      0.300
 N2   C1 #2      N1     8    1   34    0     109.735     -3.677     -0.010      0.027      0.300
 N1   C1 #2      H2    34    1    5    0     108.167      1.943     -0.008     -0.014      0.342
 H2   C1 #2      N1     5    1   34    0     108.167      1.943      0.005      0.000     -0.003
 N1   C1 #2      H2L   34    1    5    0     108.167      1.943     -0.008     -0.014      0.342
 H2L  C1 #2      N1     5    1   34    0     108.167      1.943      0.005      0.000     -0.003
 N2   C1 #2      H2     8    1    5    0     112.178      1.881     -0.010     -0.017      0.358
 H2   C1 #2      N2     5    1    8    0     112.178      1.881      0.005      0.001      0.027
 N2   C1 #2      H2L    8    1    5    0     112.178      1.881     -0.010     -0.017      0.358
 H2L  C1 #2      N2     5    1    8    0     112.178      1.881      0.005      0.001      0.027
 H2   C1 #2      H2L    5    1    5    0     106.228     -2.608      0.005     -0.004      0.115
 H2L  C1 #2      H2     5    1    5    0     106.228     -2.608      0.005     -0.004      0.115
 C1   N2 #3      C2     1    8    1    0     109.758      2.740     -0.010     -0.021      0.312
 C2   N2 #3      C1     1    8    1    0     109.758      2.740      0.006      0.013      0.312
 C1   N2 #3      C2C    1    8    1    0     109.758      2.740     -0.010     -0.021      0.312
 C2C  N2 #3      C1     1    8    1    0     109.758      2.740      0.006      0.013      0.312
 C2   N2 #3      C2C    1    8    1    0     109.175      2.157      0.006      0.010      0.312
 C2C  N2 #3      C2     1    8    1    0     109.175      2.157      0.006      0.010      0.312
 N2   C2 #4      H3     8    1    5    0     110.698      0.401      0.006      0.002      0.358
 H3   C2 #4      N2     5    1    8    0     110.698      0.401      0.005      0.000      0.027
 N2   C2 #4      H4     8    1    5    0     110.589      0.292      0.006      0.002      0.358
 H4   C2 #4      N2     5    1    8    0     110.589      0.292      0.005      0.000      0.027
 N2   C2 #4      N2D    8    1    8    0     109.523     -1.333      0.006     -0.006      0.300
 N2D  C2 #4      N2     8    1    8    0     109.523     -1.333      0.006     -0.006      0.300
 H3   C2 #4      H4     5    1    5    0     104.673     -4.163      0.005     -0.007      0.115
 H4   C2 #4      H3     5    1    5    0     104.673     -4.163      0.005     -0.007      0.115
 H3   C2 #4      N2D    5    1    8    0     110.698      0.401      0.005      0.000      0.027
 N2D  C2 #4      H3     8    1    5    0     110.698      0.401      0.006      0.002      0.358
 H4   C2 #4      N2D    5    1    8    0     110.589      0.292      0.005      0.000      0.027
 N2D  C2 #4      H4     8    1    5    0     110.589      0.292      0.006      0.002      0.358
 N1   C1C #9     N2C   34    1    8    0     109.735     -3.677     -0.008      0.022      0.300
 N2C  C1C #9     N1     8    1   34    0     109.735     -3.677     -0.010      0.027      0.300
 N1   C1C #9     H2C   34    1    5    0     108.167      1.943     -0.008     -0.014      0.342
 H2C  C1C #9     N1     5    1   34    0     108.167      1.943      0.005      0.000     -0.003
 N1   C1C #9     H2I   34    1    5    0     108.167      1.943     -0.008     -0.014      0.342
 H2I  C1C #9     N1     5    1   34    0     108.167      1.943      0.005      0.000     -0.003
 N2C  C1C #9     H2C    8    1    5    0     112.178      1.881     -0.010     -0.017      0.358
 H2C  C1C #9     N2C    5    1    8    0     112.178      1.881      0.005      0.001      0.027
 N2C  C1C #9     H2I    8    1    5    0     112.178      1.881     -0.010     -0.017      0.358
 H2I  C1C #9     N2C    5    1    8    0     112.178      1.881      0.005      0.001      0.027
 H2C  C1C #9     H2I    5    1    5    0     106.228     -2.608      0.005     -0.004      0.115
 H2I  C1C #9     H2C    5    1    5    0     106.228     -2.608      0.005     -0.004      0.115
 N1   C1D #10    N2D   34    1    8    0     109.735     -3.677     -0.008      0.022      0.300
 N2D  C1D #10    N1     8    1   34    0     109.735     -3.677     -0.010      0.027      0.300
 N1   C1D #10    H2D   34    1    5    0     108.167      1.943     -0.008     -0.014      0.342
 H2D  C1D #10    N1     5    1   34    0     108.167      1.943      0.005      0.000     -0.003
 N1   C1D #10    H2M   34    1    5    0     108.167      1.943     -0.008     -0.014      0.342
 H2M  C1D #10    N1     5    1   34    0     108.167      1.943      0.005      0.000     -0.003
 N2D  C1D #10    H2D    8    1    5    0     112.178      1.881     -0.010     -0.017      0.358
 H2D  C1D #10    N2D    5    1    8    0     112.178      1.881      0.005      0.001      0.027
 N2D  C1D #10    H2M    8    1    5    0     112.178      1.881     -0.010     -0.017      0.358
 H2M  C1D #10    N2D    5    1    8    0     112.178      1.881      0.005      0.001      0.027
 H2D  C1D #10    H2M    5    1    5    0     106.228     -2.608      0.005     -0.004      0.115
 H2M  C1D #10    H2D    5    1    5    0     106.228     -2.608      0.005     -0.004      0.115
 N2   C2C #12    N2C    8    1    8    0     109.523     -1.333      0.006     -0.006      0.300
 N2C  C2C #12    N2     8    1    8    0     109.523     -1.333      0.006     -0.006      0.300
 N2   C2C #12    H3C    8    1    5    0     110.698      0.401      0.006      0.002      0.358
 H3C  C2C #12    N2     5    1    8    0     110.698      0.401      0.005      0.000      0.027
 N2   C2C #12    H4C    8    1    5    0     110.589      0.292      0.006      0.002      0.358
 H4C  C2C #12    N2     5    1    8    0     110.589      0.292      0.005      0.000      0.027
 N2C  C2C #12    H3C    8    1    5    0     110.698      0.401      0.006      0.002      0.358
 H3C  C2C #12    N2C    5    1    8    0     110.698      0.401      0.005      0.000      0.027
 N2C  C2C #12    H4C    8    1    5    0     110.589      0.292      0.006      0.002      0.358
 H4C  C2C #12    N2C    5    1    8    0     110.589      0.292      0.005      0.000      0.027
 H3C  C2C #12    H4C    5    1    5    0     104.674     -4.162      0.005     -0.007      0.115
 H4C  C2C #12    H3C    5    1    5    0     104.674     -4.162      0.005     -0.007      0.115
 C2   N2D #13    C1D    1    8    1    0     109.758      2.740      0.006      0.013      0.312
 C1D  N2D #13    C2     1    8    1    0     109.758      2.740     -0.010     -0.021      0.312
 C2   N2D #13    C2D    1    8    1    0     109.175      2.157      0.006      0.010      0.312
 C2D  N2D #13    C2     1    8    1    0     109.175      2.157      0.006      0.010      0.312
 C1D  N2D #13    C2D    1    8    1    0     109.758      2.740     -0.010     -0.021      0.312
 C2D  N2D #13    C1D    1    8    1    0     109.758      2.740      0.006      0.013      0.312
 C1C  N2C #14    C2C    1    8    1    0     109.758      2.740     -0.010     -0.021      0.312
 C2C  N2C #14    C1C    1    8    1    0     109.758      2.740      0.006      0.013      0.312
 C1C  N2C #14    C2D    1    8    1    0     109.758      2.740     -0.010     -0.021      0.312
 C2D  N2C #14    C1C    1    8    1    0     109.758      2.740      0.006      0.013      0.312
 C2C  N2C #14    C2D    1    8    1    0     109.175      2.157      0.006      0.010      0.312
 C2D  N2C #14    C2C    1    8    1    0     109.175      2.157      0.006      0.010      0.312
 N2D  C2D #21    N2C    8    1    8    0     109.523     -1.333      0.006     -0.006      0.300
 N2C  C2D #21    N2D    8    1    8    0     109.523     -1.333      0.006     -0.006      0.300
 N2D  C2D #21    H3D    8    1    5    0     110.698      0.401      0.006      0.002      0.358
 H3D  C2D #21    N2D    5    1    8    0     110.698      0.401      0.005      0.000      0.027
 N2D  C2D #21    H4D    8    1    5    0     110.588      0.291      0.006      0.002      0.358
 H4D  C2D #21    N2D    5    1    8    0     110.588      0.291      0.005      0.000      0.027
 N2C  C2D #21    H3D    8    1    5    0     110.698      0.401      0.006      0.002      0.358
 H3D  C2D #21    N2C    5    1    8    0     110.698      0.401      0.005      0.000      0.027
 N2C  C2D #21    H4D    8    1    5    0     110.588      0.291      0.006      0.002      0.358
 H4D  C2D #21    N2C    5    1    8    0     110.588      0.291      0.005      0.000      0.027
 H3D  C2D #21    H4D    5    1    5    0     104.674     -4.162      0.005     -0.007      0.115
 H4D  C2D #21    H3D    5    1    5    0     104.674     -4.162      0.005     -0.007      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0056


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   C2   C2C #12        1  8  1  1       -54.599       0.000      0.000
 C1   N2   C2C  C2 #4          1  8  1  1        54.599       0.000      0.000
 C2   N2   C2C  C1 #2          1  8  1  1       -54.311       0.000      0.000
 C2   N2D  C1D  C2D #21        1  8  1  1       -54.600       0.000      0.000
 C2   N2D  C2D  C1D #10        1  8  1  1        54.311       0.000      0.000
 C1D  N2D  C2D  C2 #4          1  8  1  1       -54.600       0.000      0.000
 C1C  N2C  C2C  C2D #21        1  8  1  1       -54.599       0.000      0.000
 C1C  N2C  C2D  C2C #12        1  8  1  1        54.599       0.000      0.000
 C2C  N2C  C2D  C1C #9         1  8  1  1       -54.311       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       34   1   8   1     0     -59.995    -0.225   0.000  -0.300   0.500
 N1   C1 #2      N2 #3      C2C      34   1   8   1     0      59.995    -0.225   0.000  -0.300   0.500
 N1   C1C #9     N2C #14    C2C      34   1   8   1     0     -59.995    -0.225   0.000  -0.300   0.500
 N1   C1C #9     N2C #14    C2D      34   1   8   1     0      59.995    -0.225   0.000  -0.300   0.500
 N1   C1D #10    N2D #13    C2       34   1   8   1     0      59.995    -0.225   0.000  -0.300   0.500
 N1   C1D #10    N2D #13    C2D      34   1   8   1     0     -59.995    -0.225   0.000  -0.300   0.500
 C1   N1 #1      C1C #9     N2C       1  34   1   8     0      59.280     0.000   0.000   0.000   0.250
 C1   N1 #1      C1C #9     H2C       1  34   1   5     0     -63.390     0.002   0.000   0.000   0.247
 C1   N1 #1      C1C #9     H2I       1  34   1   5     0    -178.050     0.001   0.000   0.000   0.247
 C1   N1 #1      C1D #10    N2D       1  34   1   8     0     -59.280     0.000   0.000   0.000   0.250
 C1   N1 #1      C1D #10    H2D       1  34   1   5     0     178.050     0.001   0.000   0.000   0.247
 C1   N1 #1      C1D #10    H2M       1  34   1   5     0      63.390     0.002   0.000   0.000   0.247
 C1   N2 #3      C2 #4      H3        1   8   1   5     0    -177.621     0.002   0.393  -0.385   0.562
 C1   N2 #3      C2 #4      H4        1   8   1   5     0     -62.078    -0.010   0.393  -0.385   0.562
 C1   N2 #3      C2 #4      N2D       1   8   1   8     0      60.046    -0.225   0.000  -0.300   0.500
 C1   N2 #3      C2C #12    N2C       1   8   1   8     0     -60.046    -0.225   0.000  -0.300   0.500
 C1   N2 #3      C2C #12    H3C       1   8   1   5     0     177.621     0.002   0.393  -0.385   0.562
 C1   N2 #3      C2C #12    H4C       1   8   1   5     0      62.078    -0.010   0.393  -0.385   0.562
 N2   C1 #2      N1 #1      H1        8   1  34  36     0     180.000     0.000   0.000   0.000   0.250
 N2   C1 #2      N1 #1      C1C       8   1  34   1     0     -59.280     0.000   0.000   0.000   0.250
 N2   C1 #2      N1 #1      C1D       8   1  34   1     0      59.280     0.000   0.000   0.000   0.250
 N2   C2 #4      N2D #13    C1D       8   1   8   1     0     -60.046    -0.225   0.000  -0.300   0.500
 N2   C2 #4      N2D #13    C2D       8   1   8   1     0      60.299    -0.226   0.000  -0.300   0.500
 N2   C2C #12    N2C #14    C1C       8   1   8   1     0      60.046    -0.225   0.000  -0.300   0.500
 N2   C2C #12    N2C #14    C2D       8   1   8   1     0     -60.299    -0.226   0.000  -0.300   0.500
 C2   N2 #3      C1 #2      H2        1   8   1   5     0      60.266     0.004   0.393  -0.385   0.562
 C2   N2 #3      C1 #2      H2L       1   8   1   5     0     179.744     0.000   0.393  -0.385   0.562
 C2   N2 #3      C2C #12    N2C       1   8   1   8     0      60.299    -0.226   0.000  -0.300   0.500
 C2   N2 #3      C2C #12    H3C       1   8   1   5     0     -62.034    -0.010   0.393  -0.385   0.562
 C2   N2 #3      C2C #12    H4C       1   8   1   5     0    -177.577     0.002   0.393  -0.385   0.562
 C2   N2D #13    C1D #10    H2D       1   8   1   5     0    -179.743     0.000   0.393  -0.385   0.562
 C2   N2D #13    C1D #10    H2M       1   8   1   5     0     -60.267     0.004   0.393  -0.385   0.562
 C2   N2D #13    C2D #21    N2C       1   8   1   8     0     -60.299    -0.226   0.000  -0.300   0.500
 C2   N2D #13    C2D #21    H3D       1   8   1   5     0      62.034    -0.010   0.393  -0.385   0.562
 C2   N2D #13    C2D #21    H4D       1   8   1   5     0     177.577     0.002   0.393  -0.385   0.562
 H1   N1 #1      C1 #2      H2       36  34   1   5     0      57.330     0.001   0.000   0.000   0.259
 H1   N1 #1      C1 #2      H2L      36  34   1   5     0     -57.330     0.001   0.000   0.000   0.259
 H1   N1 #1      C1C #9     N2C      36  34   1   8     0    -180.000     0.000   0.000   0.000   0.250
 H1   N1 #1      C1C #9     H2C      36  34   1   5     0      57.330     0.001   0.000   0.000   0.259
 H1   N1 #1      C1C #9     H2I      36  34   1   5     0     -57.330     0.001   0.000   0.000   0.259
 H1   N1 #1      C1D #10    N2D      36  34   1   8     0    -180.000     0.000   0.000   0.000   0.250
 H1   N1 #1      C1D #10    H2D      36  34   1   5     0      57.330     0.001   0.000   0.000   0.259
 H1   N1 #1      C1D #10    H2M      36  34   1   5     0     -57.330     0.001   0.000   0.000   0.259
 H2   C1 #2      N1 #1      C1C       5   1  34   1     0     178.050     0.001   0.000   0.000   0.247
 H2   C1 #2      N1 #1      C1D       5   1  34   1     0     -63.390     0.002   0.000   0.000   0.247
 H2   C1 #2      N2 #3      C2C       5   1   8   1     0    -179.744     0.000   0.393  -0.385   0.562
 H3   C2 #4      N2 #3      C2C       5   1   8   1     0      62.034    -0.010   0.393  -0.385   0.562
 H3   C2 #4      N2D #13    C1D       5   1   8   1     0     177.621     0.002   0.393  -0.385   0.562
 H3   C2 #4      N2D #13    C2D       5   1   8   1     0     -62.034    -0.010   0.393  -0.385   0.562
 H4   C2 #4      N2 #3      C2C       5   1   8   1     0     177.577     0.002   0.393  -0.385   0.562
 H4   C2 #4      N2D #13    C1D       5   1   8   1     0      62.078    -0.010   0.393  -0.385   0.562
 H4   C2 #4      N2D #13    C2D       5   1   8   1     0    -177.577     0.002   0.393  -0.385   0.562
 C1C  N1 #1      C1 #2      H2L       1  34   1   5     0      63.390     0.002   0.000   0.000   0.247
 C1C  N1 #1      C1D #10    N2D       1  34   1   8     0      59.280     0.000   0.000   0.000   0.250
 C1C  N1 #1      C1D #10    H2D       1  34   1   5     0     -63.390     0.002   0.000   0.000   0.247
 C1C  N1 #1      C1D #10    H2M       1  34   1   5     0    -178.050     0.001   0.000   0.000   0.247
 C1C  N2C #14    C2C #12    H3C       1   8   1   5     0    -177.621     0.002   0.393  -0.385   0.562
 C1C  N2C #14    C2C #12    H4C       1   8   1   5     0     -62.078    -0.010   0.393  -0.385   0.562
 C1C  N2C #14    C2D #21    N2D       1   8   1   8     0     -60.046    -0.225   0.000  -0.300   0.500
 C1C  N2C #14    C2D #21    H3D       1   8   1   5     0     177.621     0.002   0.393  -0.385   0.562
 C1C  N2C #14    C2D #21    H4D       1   8   1   5     0      62.078    -0.010   0.393  -0.385   0.562
 C1D  N1 #1      C1 #2      H2L       1  34   1   5     0    -178.050     0.001   0.000   0.000   0.247
 C1D  N1 #1      C1C #9     N2C       1  34   1   8     0     -59.280     0.000   0.000   0.000   0.250
 C1D  N1 #1      C1C #9     H2C       1  34   1   5     0     178.050     0.001   0.000   0.000   0.247
 C1D  N1 #1      C1C #9     H2I       1  34   1   5     0      63.390     0.002   0.000   0.000   0.247
 C1D  N2D #13    C2D #21    N2C       1   8   1   8     0      60.046    -0.225   0.000  -0.300   0.500
 C1D  N2D #13    C2D #21    H3D       1   8   1   5     0    -177.621     0.002   0.393  -0.385   0.562
 C1D  N2D #13    C2D #21    H4D       1   8   1   5     0     -62.078    -0.010   0.393  -0.385   0.562
 H2L  C1 #2      N2 #3      C2C       5   1   8   1     0     -60.266     0.004   0.393  -0.385   0.562
 C2C  N2 #3      C2 #4      N2D       1   8   1   8     0     -60.299    -0.226   0.000  -0.300   0.500
 C2C  N2C #14    C1C #9     H2C       1   8   1   5     0      60.267     0.004   0.393  -0.385   0.562
 C2C  N2C #14    C1C #9     H2I       1   8   1   5     0     179.743     0.000   0.393  -0.385   0.562
 C2C  N2C #14    C2D #21    N2D       1   8   1   8     0      60.299    -0.226   0.000  -0.300   0.500
 C2C  N2C #14    C2D #21    H3D       1   8   1   5     0     -62.034    -0.010   0.393  -0.385   0.562
 C2C  N2C #14    C2D #21    H4D       1   8   1   5     0    -177.577     0.002   0.393  -0.385   0.562
 H2C  C1C #9     N2C #14    C2D       5   1   8   1     0    -179.743     0.000   0.393  -0.385   0.562
 H2I  C1C #9     N2C #14    C2D       5   1   8   1     0     -60.267     0.004   0.393  -0.385   0.562
 H2D  C1D #10    N2D #13    C2D       5   1   8   1     0      60.267     0.004   0.393  -0.385   0.562
 H2M  C1D #10    N2D #13    C2D       5   1   8   1     0     179.743     0.000   0.393  -0.385   0.562
 H3C  C2C #12    N2C #14    C2D       5   1   8   1     0      62.034    -0.010   0.393  -0.385   0.562
 H4C  C2C #12    N2C #14    C2D       5   1   8   1     0     177.577     0.002   0.393  -0.385   0.562

   TOTAL TORSION STRAIN ENERGY =    -4.1156


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -435.069    41.617    76.401   -34.784  -476.686     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.794    1.986    3.219   -1.233  -45.344  3.914  0.070 
 H2 #6      C2 #4       2.654    0.542    0.944   -0.403    0.000  3.599  0.028 
 H2 #6      H1 #5       2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H3 #7      N1 #1       3.805   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H3 #7      C1 #2       3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H4 #8      N1 #1       3.216   -0.009    0.107   -0.116    0.000  3.563  0.030 
 H4 #8      C1 #2       2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4 #8      H2 #6       2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 C1C #9     N2 #3       2.789    2.471    3.868   -1.397  -54.933  3.984  0.070 
 C1C #9     C2 #4       3.363    0.091    0.470   -0.379   40.617  3.938  0.068 
 C1C #9     H2 #6       3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 C1D #10    N2 #3       2.789    2.471    3.868   -1.397  -54.933  3.984  0.070 
 C1D #10    H2 #6       2.640    0.578    0.994   -0.416    0.000  3.599  0.028 
 C1D #10    H3 #7       3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 C1D #10    H4 #8       2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H2L #11    C2 #4       3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H2L #11    H1 #5       2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H2L #11    C1C #9      2.640    0.578    0.994   -0.416    0.000  3.599  0.028 
 H2L #11    C1D #10     3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 C2C #12    N1 #1       2.794    1.986    3.219   -1.233  -45.344  3.914  0.070 
 C2C #12    H2 #6       3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 C2C #12    H3 #7       2.650    0.552    0.958   -0.406    0.000  3.599  0.028 
 C2C #12    H4 #8       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 C2C #12    C1D #10     3.363    0.091    0.470   -0.379   40.617  3.938  0.068 
 C2C #12    H2L #11     2.654    0.542    0.944   -0.403    0.000  3.599  0.028 
 N2D #13    C1 #2       2.789    2.471    3.868   -1.397  -54.933  3.984  0.070 
 N2D #13    H2 #6       3.195    0.016    0.152   -0.136    0.000  3.667  0.028 
 N2D #13    C1C #9      2.789    2.471    3.868   -1.397  -54.933  3.984  0.070 
 N2D #13    H2L #11     3.793   -0.026    0.018   -0.044    0.000  3.667  0.028 
 N2D #13    C2C #12     2.789    2.470    3.867   -1.397  -38.374  3.984  0.070 
 N2C #14    C1 #2       2.789    2.471    3.868   -1.397  -54.933  3.984  0.070 
 N2C #14    C2 #4       2.789    2.470    3.867   -1.397  -38.374  3.984  0.070 
 N2C #14    H2 #6       3.793   -0.026    0.018   -0.044    0.000  3.667  0.028 
 N2C #14    H3 #7       3.208    0.012    0.145   -0.132    0.000  3.667  0.028 
 N2C #14    H4 #8       3.800   -0.026    0.018   -0.044    0.000  3.667  0.028 
 N2C #14    C1D #10     2.789    2.471    3.868   -1.397  -54.933  3.984  0.070 
 N2C #14    H2L #11     3.195    0.016    0.152   -0.136    0.000  3.667  0.028 
 H2C #15    C1 #2       2.640    0.578    0.994   -0.416    0.000  3.599  0.028 
 H2C #15    N2 #3       3.195    0.016    0.152   -0.136    0.000  3.667  0.028 
 H2C #15    H1 #5       2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H2C #15    C1D #10     3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2C #15    H2L #11     2.408    0.101    0.269   -0.168    0.000  2.970  0.022 
 H2C #15    C2C #12     2.654    0.542    0.944   -0.403    0.000  3.599  0.028 
 H2C #15    N2D #13     3.793   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H2I #16    C1 #2       3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2I #16    N2 #3       3.793   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H2I #16    H1 #5       2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H2I #16    C1D #10     2.640    0.578    0.994   -0.416    0.000  3.599  0.028 
 H2I #16    C2C #12     3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H2I #16    N2D #13     3.195    0.016    0.152   -0.136    0.000  3.667  0.028 
 H2D #17    C1 #2       3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2D #17    N2 #3       3.793   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H2D #17    C2 #4       3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H2D #17    H1 #5       2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H2D #17    C1C #9      2.640    0.578    0.994   -0.416    0.000  3.599  0.028 
 H2D #17    N2C #14     3.195    0.016    0.152   -0.136    0.000  3.667  0.028 
 H2D #17    H2I #16     2.408    0.101    0.269   -0.168    0.000  2.970  0.022 
 H2M #18    C1 #2       2.640    0.578    0.994   -0.416    0.000  3.599  0.028 
 H2M #18    N2 #3       3.195    0.016    0.152   -0.136    0.000  3.667  0.028 
 H2M #18    C2 #4       2.654    0.542    0.944   -0.403    0.000  3.599  0.028 
 H2M #18    H1 #5       2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H2M #18    H2 #6       2.408    0.101    0.269   -0.168    0.000  2.970  0.022 
 H2M #18    H4 #8       2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H2M #18    C1C #9      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2M #18    N2C #14     3.793   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H3C #19    N1 #1       3.805   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H3C #19    C1 #2       3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H3C #19    C2 #4       2.650    0.552    0.958   -0.406    0.000  3.599  0.028 
 H3C #19    H3 #7       2.450    0.072    0.222   -0.151    0.000  2.970  0.022 
 H3C #19    C1C #9      3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H3C #19    N2D #13     3.208    0.012    0.145   -0.132    0.000  3.667  0.028 
 H4C #20    N1 #1       3.216   -0.009    0.107   -0.116    0.000  3.563  0.030 
 H4C #20    C1 #2       2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4C #20    C2 #4       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H4C #20    C1C #9      2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4C #20    H2L #11     2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H4C #20    N2D #13     3.800   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H4C #20    H2C #15     2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 C2D #21    N1 #1       2.794    1.986    3.219   -1.233  -45.344  3.914  0.070 
 C2D #21    C1 #2       3.363    0.091    0.470   -0.379   40.617  3.938  0.068 
 C2D #21    N2 #3       2.789    2.470    3.867   -1.397  -38.374  3.984  0.070 
 C2D #21    H3 #7       2.650    0.552    0.958   -0.406    0.000  3.599  0.028 
 C2D #21    H4 #8       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 C2D #21    H2C #15     3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 C2D #21    H2I #16     2.654    0.542    0.944   -0.403    0.000  3.599  0.028 
 C2D #21    H2D #17     2.654    0.542    0.944   -0.403    0.000  3.599  0.028 
 C2D #21    H2M #18     3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 C2D #21    H3C #19     2.650    0.552    0.958   -0.406    0.000  3.599  0.028 
 C2D #21    H4C #20     3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H3D #22    N1 #1       3.805   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H3D #22    N2 #3       3.208    0.012    0.145   -0.132    0.000  3.667  0.028 
 H3D #22    C2 #4       2.650    0.552    0.958   -0.406    0.000  3.599  0.028 
 H3D #22    H3 #7       2.450    0.072    0.222   -0.151    0.000  2.970  0.022 
 H3D #22    C1C #9      3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H3D #22    C1D #10     3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H3D #22    C2C #12     2.650    0.552    0.958   -0.406    0.000  3.599  0.028 
 H3D #22    H3C #19     2.450    0.072    0.222   -0.151    0.000  2.970  0.022 
 H4D #23    N1 #1       3.216   -0.009    0.107   -0.116    0.000  3.563  0.030 
 H4D #23    N2 #3       3.800   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H4D #23    C2 #4       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H4D #23    C1C #9      2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4D #23    C1D #10     2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4D #23    C2C #12     3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H4D #23    H2I #16     2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H4D #23    H2D #17     2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FETWOQ

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          12
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5        20    C6 #6        20    C7 #7         3    C8 #8         3
 C9 #9         1    C10 #10       1    C11 #11       3    N1 #12       10
 O1 #13        6    O2 #14        6    O3 #15        7    O4 #16        7
 O5 #17        7    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29      21    H13 #30      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR4R   C6 #6       CR4R   C7 #7       C=OR   C8 #8       C=ON
 C9 #9       CR     C10 #10     CR     C11 #11     C=ON   N1 #12      NC=O
 O1 #13      OR     O2 #14      OR     O3 #15      O=CR   O4 #16      O=CN
 O5 #17      O=CN   H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HOR    H13 #30     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.053    C2 #2      0.000    C3 #3      0.280    C4 #4      0.280
 C5 #5      0.000    C6 #6      0.278    C7 #7      0.464    C8 #8      0.569
 C9 #9      0.061    C10 #10    0.061    C11 #11    0.569    N1 #12    -0.345
 O1 #13    -0.680    O2 #14    -0.680    O3 #15    -0.570    O4 #16    -0.570
 O5 #17    -0.570    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.400    H13 #30    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N1 #12     0.000
 O1 #13     0.000    O2 #14     0.000    O3 #15     0.000    O4 #16     0.000
 O5 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -16.43906
 
 Bond Stretching          1.78509
 Angle Bending            9.96779
 Out-of-Plane Bending     0.03257
 Stretch-Bend            -0.61274
 Bond Torsion
     Rotatable Bonds      1.01385
     Ring Bonds          12.40661
     Total Torsion       13.42046
 Nonbonded
     vdW Repulsion       39.30196
     vdW Attraction     -28.91411
     Net vdW             10.38785
 Electrostatic          -51.42008
 
     RMS gradient =  2.41E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         20    1     0      1.517    1.504    0.013     0.052     4.650
 C1 #1      C5 #5         20   20     0      1.560    1.526    0.034     0.291     3.663
 C1 #1      C7 #7         20    3     0      1.551    1.530    0.021     0.099     3.298
 C1 #1      H1 #18        20    5     0      1.095    1.093    0.002     0.001     4.852
 C2 #2      C3 #3          1    1     0      1.522    1.508    0.014     0.059     4.258
 C2 #2      H2 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #2      H3 #20         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #3      C4 #4          1    1     0      1.539    1.508    0.031     0.276     4.258
 C3 #3      O2 #14         1    6     0      1.425    1.418    0.007     0.017     5.047
 C3 #3      H4 #21         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C4 #4      C5 #5          1   20     0      1.531    1.504    0.027     0.228     4.650
 C4 #4      O1 #13         1    6     0      1.433    1.418    0.015     0.076     5.047
 C4 #4      H5 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #5      C6 #6         20   20     0      1.564    1.526    0.038     0.357     3.663
 C5 #5      H6 #23        20    5     0      1.099    1.093    0.006     0.011     4.852
 C6 #6      C7 #7         20    3     0      1.542    1.530    0.012     0.032     3.298
 C6 #6      N1 #12        20   10     0      1.471    1.456    0.015     0.065     4.240
 C6 #6      H7 #24        20    5     0      1.101    1.093    0.008     0.020     4.852
 C7 #7      O3 #15         3    7     0      1.212    1.222   -0.010     0.094    12.950
 C8 #8      C9 #9          3    1     0      1.498    1.492    0.006     0.012     4.190
 C8 #8      N1 #12         3   10     0      1.365    1.369   -0.004     0.007     5.829
 C8 #8      O4 #16         3    7     0      1.221    1.222   -0.001     0.002    12.950
 C9 #9      C10 #10        1    1     0      1.513    1.508    0.005     0.008     4.258
 C9 #9      H8 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #9      H9 #26         1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #10    C11 #11        1    3     0      1.498    1.492    0.006     0.009     4.190
 C10 #10    H10 #27        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #10    H11 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #11    N1 #12         3   10     0      1.368    1.369   -0.001     0.001     5.829
 C11 #11    O5 #17         3    7     0      1.222    1.222    0.000     0.000    12.950
 O1 #13     H12 #29        6   21     0      0.982    0.972    0.010     0.054     7.794
 O2 #14     H13 #30        6   21     0      0.975    0.972    0.003     0.004     7.794

      TOTAL BOND STRAIN ENERGY =     1.7851


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C5     1   20   20    0     107.478    113.313     -5.835      0.390      0.502
 C2   C1 #1      C7     1   20    3    0     117.012    114.940      2.072      0.084      0.906
 C2   C1 #1      H1     1   20    5    0     114.817    114.057      0.760      0.005      0.417
 C5   C1 #1      C7    20   20    3    4      86.771     88.961     -2.190      0.163      1.524
 C5   C1 #1      H1    20   20    5    0     115.401    113.940      1.461      0.026      0.564
 C7   C1 #1      H1     3   20    5    0     112.233    112.989     -0.756      0.008      0.624
 C1   C2 #2      C3    20    1    1    0     104.295    108.659     -4.364      0.439      1.021
 C1   C2 #2      H2    20    1    5    0     112.538    111.000      1.538      0.036      0.706
 C1   C2 #2      H3    20    1    5    0     110.599    111.000     -0.401      0.002      0.706
 C3   C2 #2      H2     1    1    5    0     111.749    110.549      1.200      0.020      0.636
 C3   C2 #2      H3     1    1    5    0     110.696    110.549      0.147      0.000      0.636
 H2   C2 #2      H3     5    1    5    0     107.026    108.836     -1.810      0.038      0.516
 C2   C3 #3      C4     1    1    1    0     104.145    109.608     -5.463      0.578      0.851
 C2   C3 #3      O2     1    1    6    0     110.778    108.133      2.645      0.149      0.992
 C2   C3 #3      H4     1    1    5    0     110.774    110.549      0.225      0.001      0.636
 C4   C3 #3      O2     1    1    6    0     109.736    108.133      1.603      0.055      0.992
 C4   C3 #3      H4     1    1    5    0     111.929    110.549      1.380      0.026      0.636
 O2   C3 #3      H4     6    1    5    0     109.398    108.577      0.821      0.011      0.781
 C3   C4 #4      C5     1    1   20    0     106.712    108.659     -1.947      0.086      1.021
 C3   C4 #4      O1     1    1    6    0     108.913    108.133      0.780      0.013      0.992
 C3   C4 #4      H5     1    1    5    0     112.590    110.549      2.041      0.057      0.636
 C5   C4 #4      O1    20    1    6    0     107.618    108.202     -0.584      0.010      1.293
 C5   C4 #4      H5    20    1    5    0     113.727    111.000      2.727      0.113      0.706
 O1   C4 #4      H5     6    1    5    0     107.109    108.577     -1.468      0.037      0.781
 C1   C5 #5      C4    20   20    1    0     104.743    113.313     -8.570      0.857      0.502
 C1   C5 #5      C6    20   20   20    4      90.144     90.294     -0.150      0.001      1.149
 C1   C5 #5      H6    20   20    5    0     113.775    113.940     -0.165      0.000      0.564
 C4   C5 #5      C6     1   20   20    0     124.193    113.313     10.880      1.204      0.502
 C4   C5 #5      H6     1   20    5    0     111.271    114.057     -2.786      0.072      0.417
 C6   C5 #5      H6    20   20    5    0     110.618    113.940     -3.322      0.140      0.564
 C5   C6 #6      C7    20   20    3    4      86.956     88.961     -2.005      0.136      1.524
 C5   C6 #6      N1    20   20   10    0     117.309    113.170      4.139      0.376      1.032
 C5   C6 #6      H7    20   20    5    0     111.620    113.940     -2.320      0.068      0.564
 C7   C6 #6      N1     3   20   10    0     119.912    113.988      5.924      0.749      1.016
 C7   C6 #6      H7     3   20    5    0     108.720    112.989     -4.269      0.257      0.624
 N1   C6 #6      H7    10   20    5    0     110.358    112.010     -1.652      0.040      0.663
 C1   C7 #7      C6    20    3   20    4      91.341     94.800     -3.459      0.402      1.495
 C1   C7 #7      O3    20    3    7    0     133.953    129.492      4.461      0.301      0.713
 C6   C7 #7      O3    20    3    7    0     134.680    129.492      5.188      0.405      0.713
 C9   C8 #8      N1     1    3   10    0     109.602    112.735     -3.133      0.216      0.984
 C9   C8 #8      O4     1    3    7    0     123.673    124.410     -0.737      0.011      0.938
 N1   C8 #8      O4    10    3    7    0     126.719    127.152     -0.433      0.004      0.907
 C8   C9 #9      C10    3    1    1    0     104.356    107.517     -3.161      0.174      0.777
 C8   C9 #9      H8     3    1    5    0     109.426    108.385      1.041      0.015      0.650
 C8   C9 #9      H9     3    1    5    0     110.342    108.385      1.957      0.054      0.650
 C10  C9 #9      H8     1    1    5    0     111.513    110.549      0.964      0.013      0.636
 C10  C9 #9      H9     1    1    5    0     111.460    110.549      0.911      0.012      0.636
 H8   C9 #9      H9     5    1    5    0     109.630    108.836      0.794      0.007      0.516
 C9   C10 #10    C11    1    1    3    0     104.236    107.517     -3.281      0.188      0.777
 C9   C10 #10    H10    1    1    5    0     111.560    110.549      1.011      0.014      0.636
 C9   C10 #10    H11    1    1    5    0     111.436    110.549      0.887      0.011      0.636
 C11  C10 #10    H10    3    1    5    0     110.382    108.385      1.997      0.056      0.650
 C11  C10 #10    H11    3    1    5    0     109.433    108.385      1.048      0.016      0.650
 H10  C10 #10    H11    5    1    5    0     109.672    108.836      0.836      0.008      0.516
 C10  C11 #11    N1     1    3   10    0     109.686    112.735     -3.049      0.205      0.984
 C10  C11 #11    O5     1    3    7    0     124.017    124.410     -0.393      0.003      0.938
 N1   C11 #11    O5    10    3    7    0     126.290    127.152     -0.862      0.015      0.907
 C6   N1 #12     C8    20   10    3    0     126.277    122.540      3.737      0.279      0.936
 C6   N1 #12     C11   20   10    3    0     122.091    122.540     -0.449      0.004      0.936
 C8   N1 #12     C11    3   10    3    0     111.596    120.274     -8.678      1.241      0.709
 C4   O1 #13     H12    1    6   21    0     104.599    106.503     -1.904      0.064      0.793
 C3   O2 #14     H13    1    6   21    0     106.766    106.503      0.263      0.001      0.793

     TOTAL ANGLE STRAIN ENERGY =     9.9678


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C5     1   20   20    0     107.478     -5.835      0.013     -0.033      0.179
 C5   C1 #1      C2    20   20    1    0     107.478     -5.835      0.034     -0.002      0.004
 C2   C1 #1      C7     1   20    3    0     117.012      2.072      0.013      0.020      0.300
 C7   C1 #1      C2     3   20    1    0     117.012      2.072      0.021      0.033      0.300
 C2   C1 #1      H1     1   20    5    0     114.817      0.760      0.013      0.007      0.290
 H1   C1 #1      C2     5   20    1    0     114.817      0.760      0.002      0.000      0.098
 C5   C1 #1      C7    20   20    3    4      86.771     -2.190      0.034     -0.083      0.437
 C7   C1 #1      C5     3   20   20    4      86.771     -2.190      0.021     -0.070      0.607
 C5   C1 #1      H1    20   20    5    0     115.401      1.461      0.034      0.010      0.079
 H1   C1 #1      C5     5   20   20    0     115.401      1.461      0.002      0.001      0.101
 C7   C1 #1      H1     3   20    5    0     112.233     -0.756      0.021      0.002     -0.049
 H1   C1 #1      C7     5   20    3    0     112.233     -0.756      0.002     -0.001      0.171
 C1   C2 #2      C3    20    1    1    0     104.295     -4.364      0.013     -0.042      0.300
 C3   C2 #2      C1     1    1   20    0     104.295     -4.364      0.014     -0.046      0.300
 C1   C2 #2      H2    20    1    5    0     112.538      1.538      0.013      0.016      0.327
 H2   C2 #2      C1     5    1   20    0     112.538      1.538      0.002      0.000      0.069
 C1   C2 #2      H3    20    1    5    0     110.599     -0.401      0.013     -0.004      0.327
 H3   C2 #2      C1     5    1   20    0     110.599     -0.401      0.004      0.000      0.069
 C3   C2 #2      H2     1    1    5    0     111.749      1.200      0.014      0.010      0.227
 H2   C2 #2      C3     5    1    1    0     111.749      1.200      0.002      0.000      0.070
 C3   C2 #2      H3     1    1    5    0     110.696      0.147      0.014      0.001      0.227
 H3   C2 #2      C3     5    1    1    0     110.696      0.147      0.004      0.000      0.070
 H2   C2 #2      H3     5    1    5    0     107.026     -1.810      0.002     -0.001      0.115
 H3   C2 #2      H2     5    1    5    0     107.026     -1.810      0.004     -0.002      0.115
 C2   C3 #3      C4     1    1    1    0     104.145     -5.463      0.014     -0.040      0.206
 C4   C3 #3      C2     1    1    1    0     104.145     -5.463      0.031     -0.087      0.206
 C2   C3 #3      O2     1    1    6    0     110.778      2.645      0.014      0.016      0.173
 O2   C3 #3      C2     6    1    1    0     110.778      2.645      0.007      0.019      0.417
 C2   C3 #3      H4     1    1    5    0     110.774      0.225      0.014      0.002      0.227
 H4   C3 #3      C2     5    1    1    0     110.774      0.225     -0.002      0.000      0.070
 C4   C3 #3      O2     1    1    6    0     109.736      1.603      0.031      0.022      0.173
 O2   C3 #3      C4     6    1    1    0     109.736      1.603      0.007      0.012      0.417
 C4   C3 #3      H4     1    1    5    0     111.929      1.380      0.031      0.024      0.227
 H4   C3 #3      C4     5    1    1    0     111.929      1.380     -0.002      0.000      0.070
 O2   C3 #3      H4     6    1    5    0     109.398      0.821      0.007      0.006      0.436
 H4   C3 #3      O2     5    1    6    0     109.398      0.821     -0.002      0.000      0.013
 C3   C4 #4      C5     1    1   20    0     106.712     -1.947      0.031     -0.045      0.300
 C5   C4 #4      C3    20    1    1    0     106.712     -1.947      0.027     -0.039      0.300
 C3   C4 #4      O1     1    1    6    0     108.913      0.780      0.031      0.010      0.173
 O1   C4 #4      C3     6    1    1    0     108.913      0.780      0.015      0.012      0.417
 C3   C4 #4      H5     1    1    5    0     112.590      2.041      0.031      0.036      0.227
 H5   C4 #4      C3     5    1    1    0     112.590      2.041      0.000      0.000      0.070
 C5   C4 #4      O1    20    1    6    0     107.618     -0.584      0.027     -0.012      0.300
 O1   C4 #4      C5     6    1   20    0     107.618     -0.584      0.015     -0.006      0.300
 C5   C4 #4      H5    20    1    5    0     113.727      2.727      0.027      0.060      0.327
 H5   C4 #4      C5     5    1   20    0     113.727      2.727      0.000      0.000      0.069
 O1   C4 #4      H5     6    1    5    0     107.109     -1.468      0.015     -0.024      0.436
 H5   C4 #4      O1     5    1    6    0     107.109     -1.468      0.000      0.000      0.013
 C1   C5 #5      C4    20   20    1    0     104.743     -8.570      0.034     -0.003      0.004
 C4   C5 #5      C1     1   20   20    0     104.743     -8.570      0.027     -0.103      0.179
 C1   C5 #5      C6    20   20   20    4      90.144     -0.150      0.034     -0.004      0.283
 C6   C5 #5      C1    20   20   20    4      90.144     -0.150      0.038     -0.004      0.283
 C1   C5 #5      H6    20   20    5    0     113.775     -0.165      0.034     -0.001      0.079
 H6   C5 #5      C1     5   20   20    0     113.775     -0.165      0.006      0.000      0.101
 C4   C5 #5      C6     1   20   20    0     124.193     10.880      0.027      0.131      0.179
 C6   C5 #5      C4    20   20    1    0     124.193     10.880      0.038      0.004      0.004
 C4   C5 #5      H6     1   20    5    0     111.271     -2.786      0.027     -0.054      0.290
 H6   C5 #5      C4     5   20    1    0     111.271     -2.786      0.006     -0.004      0.098
 C6   C5 #5      H6    20   20    5    0     110.618     -3.322      0.038     -0.025      0.079
 H6   C5 #5      C6     5   20   20    0     110.618     -3.322      0.006     -0.005      0.101
 C5   C6 #6      C7    20   20    3    4      86.956     -2.005      0.038     -0.084      0.437
 C7   C6 #6      C5     3   20   20    4      86.956     -2.005      0.012     -0.036      0.607
 C5   C6 #6      N1    20   20   10    0     117.309      4.139      0.038      0.119      0.300
 N1   C6 #6      C5    10   20   20    0     117.309      4.139      0.015      0.046      0.300
 C5   C6 #6      H7    20   20    5    0     111.620     -2.320      0.038     -0.018      0.079
 H7   C6 #6      C5     5   20   20    0     111.620     -2.320      0.008     -0.004      0.101
 C7   C6 #6      N1     3   20   10    0     119.912      5.924      0.012      0.052      0.300
 N1   C6 #6      C7    10   20    3    0     119.912      5.924      0.015      0.066      0.300
 C7   C6 #6      H7     3   20    5    0     108.720     -4.269      0.012      0.006     -0.049
 H7   C6 #6      C7     5   20    3    0     108.720     -4.269      0.008     -0.014      0.171
 N1   C6 #6      H7    10   20    5    0     110.358     -1.652      0.015     -0.018      0.300
 H7   C6 #6      N1     5   20   10    0     110.358     -1.652      0.008     -0.003      0.100
 C1   C7 #7      C6    20    3   20    4      91.341     -3.459      0.021     -0.097      0.536
 C6   C7 #7      C1    20    3   20    4      91.341     -3.459      0.012     -0.054      0.536
 C1   C7 #7      O3    20    3    7    0     133.953      4.461      0.021     -0.042     -0.181
 O3   C7 #7      C1     7    3   20    0     133.953      4.461     -0.010     -0.096      0.865
 C6   C7 #7      O3    20    3    7    0     134.680      5.188      0.012     -0.028     -0.181
 O3   C7 #7      C6     7    3   20    0     134.680      5.188     -0.010     -0.112      0.865
 C9   C8 #8      N1     1    3   10    0     109.602     -3.133      0.006     -0.011      0.223
 N1   C8 #8      C9    10    3    1    0     109.602     -3.133     -0.004      0.024      0.732
 C9   C8 #8      O4     1    3    7    0     123.673     -0.737      0.006     -0.002      0.154
 O4   C8 #8      C9     7    3    1    0     123.673     -0.737     -0.001      0.002      0.856
 N1   C8 #8      O4    10    3    7    0     126.719     -0.433     -0.004      0.002      0.353
 O4   C8 #8      N1     7    3   10    0     126.719     -0.433     -0.001      0.001      0.771
 C8   C9 #9      C10    3    1    1    0     104.356     -3.161      0.006     -0.005      0.092
 C10  C9 #9      C8     1    1    3    0     104.356     -3.161      0.005     -0.009      0.211
 C8   C9 #9      H8     3    1    5    0     109.426      1.041      0.006      0.003      0.157
 H8   C9 #9      C8     5    1    3    0     109.426      1.041      0.001      0.000      0.115
 C8   C9 #9      H9     3    1    5    0     110.342      1.957      0.006      0.005      0.157
 H9   C9 #9      C8     5    1    3    0     110.342      1.957      0.001      0.000      0.115
 C10  C9 #9      H8     1    1    5    0     111.513      0.964      0.005      0.003      0.227
 H8   C9 #9      C10    5    1    1    0     111.513      0.964      0.001      0.000      0.070
 C10  C9 #9      H9     1    1    5    0     111.460      0.911      0.005      0.003      0.227
 H9   C9 #9      C10    5    1    1    0     111.460      0.911      0.001      0.000      0.070
 H8   C9 #9      H9     5    1    5    0     109.630      0.794      0.001      0.000      0.115
 H9   C9 #9      H8     5    1    5    0     109.630      0.794      0.001      0.000      0.115
 C9   C10 #10    C11    1    1    3    0     104.236     -3.281      0.005     -0.009      0.211
 C11  C10 #10    C9     3    1    1    0     104.236     -3.281      0.006     -0.004      0.092
 C9   C10 #10    H10    1    1    5    0     111.560      1.011      0.005      0.003      0.227
 H10  C10 #10    C9     5    1    1    0     111.560      1.011      0.000      0.000      0.070
 C9   C10 #10    H11    1    1    5    0     111.436      0.887      0.005      0.003      0.227
 H11  C10 #10    C9     5    1    1    0     111.436      0.887      0.001      0.000      0.070
 C11  C10 #10    H10    3    1    5    0     110.382      1.997      0.006      0.004      0.157
 H10  C10 #10    C11    5    1    3    0     110.382      1.997      0.000      0.000      0.115
 C11  C10 #10    H11    3    1    5    0     109.433      1.048      0.006      0.002      0.157
 H11  C10 #10    C11    5    1    3    0     109.433      1.048      0.001      0.000      0.115
 H10  C10 #10    H11    5    1    5    0     109.672      0.836      0.000      0.000      0.115
 H11  C10 #10    H10    5    1    5    0     109.672      0.836      0.001      0.000      0.115
 C10  C11 #11    N1     1    3   10    0     109.686     -3.049      0.006     -0.009      0.223
 N1   C11 #11    C10   10    3    1    0     109.686     -3.049     -0.001      0.008      0.732
 C10  C11 #11    O5     1    3    7    0     124.017     -0.393      0.006     -0.001      0.154
 O5   C11 #11    C10    7    3    1    0     124.017     -0.393      0.000      0.000      0.856
 N1   C11 #11    O5    10    3    7    0     126.290     -0.862     -0.001      0.001      0.353
 O5   C11 #11    N1     7    3   10    0     126.290     -0.862      0.000      0.000      0.771
 C6   N1 #12     C8    20   10    3    0     126.277      3.737      0.015      0.042      0.300
 C8   N1 #12     C6     3   10   20    0     126.277      3.737     -0.004     -0.012      0.300
 C6   N1 #12     C11   20   10    3    0     122.091     -0.449      0.015     -0.005      0.300
 C11  N1 #12     C6     3   10   20    0     122.091     -0.449     -0.001      0.000      0.300
 C8   N1 #12     C11    3   10    3    0     111.596     -8.678     -0.004     -0.020     -0.219
 C11  N1 #12     C8     3   10    3    0     111.596     -8.678     -0.001     -0.007     -0.219
 C4   O1 #13     H12    1    6   21    0     104.599     -1.904      0.015     -0.018      0.256
 H12  O1 #13     C4    21    6    1    0     104.599     -1.904      0.010     -0.007      0.143
 C3   O2 #14     H13    1    6   21    0     106.766      0.263      0.007      0.001      0.256
 H13  O2 #14     C3    21    6    1    0     106.766      0.263      0.003      0.000      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6127


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C7   C6   O3 #15        20  3 20  7        -1.251       0.005      0.151
 C1   C7   O3   C6 #6         20  3  7 20         1.737       0.010      0.151
 C6   C7   O3   C1 #1         20  3  7 20        -1.759       0.010      0.151
 C9   C8   N1   O4 #16         1  3 10  7        -0.734       0.002      0.129
 C9   C8   O4   N1 #12         1  3  7 10         0.831       0.002      0.129
 N1   C8   O4   C9 #9         10  3  7  1        -0.863       0.002      0.129
 C10  C11  N1   O5 #17         1  3 10  7         0.779       0.002      0.129
 C10  C11  O5   N1 #12         1  3  7 10        -0.885       0.002      0.129
 N1   C11  O5   C10 #10       10  3  7  1         0.910       0.002      0.129
 C6   N1   C8   C11 #11       20 10  3  3         2.006      -0.002     -0.020
 C6   N1   C11  C8 #8         20 10  3  3        -1.909      -0.002     -0.020
 C8   N1   C11  C6 #6          3 10  3 20         1.739      -0.001     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0326


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       20   1   1   1     5     -35.795     0.433   0.200  -0.800   1.500
 C1   C2 #2      C3 #3      O2       20   1   1   6     0    -153.705     0.121   0.000   0.000   0.300
 C1   C2 #2      C3 #3      H4       20   1   1   5     0      84.703     0.109   0.000   0.000   0.300
 C1   C5 #5      C4 #4      C3       20  20   1   1     5     -14.242     0.304   0.000   0.000   0.350
 C1   C5 #5      C4 #4      O1       20  20   1   6     0     102.530     0.282   0.000   0.000   0.350
 C1   C5 #5      C4 #4      H5       20  20   1   5     0    -138.997     0.279   0.000   0.000   0.361
 C1   C5 #5      C6 #6      C7       20  20  20   3     4      16.413     0.000   0.000   0.000   0.000
 C1   C5 #5      C6 #6      N1       20  20  20  10     0     138.728     0.156   0.000   0.000   0.200
 C1   C5 #5      C6 #6      H7       20  20  20   5     0     -92.531     0.147  -0.057   0.000   0.307
 C1   C7 #7      C6 #6      C5       20   3  20  20     4     -16.521    -0.247   0.000   0.000  -0.300
 C1   C7 #7      C6 #6      N1       20   3  20  10     0    -136.485    -0.248   0.000   0.000  -0.300
 C1   C7 #7      C6 #6      H7       20   3  20   5     0      95.291     0.054   0.000   0.000   0.085
 C2   C1 #1      C5 #5      C4        1  20  20   1     5      -8.073     0.226   0.000   0.000   0.236
 C2   C1 #1      C5 #5      C6        1  20  20  20     0    -133.649     0.080  -0.063  -0.064   0.140
 C2   C1 #1      C5 #5      H6        1  20  20   5     0     113.652     0.426   0.067   0.081   0.347
 C2   C1 #1      C7 #7      C6        1  20   3  20     0     124.559    -0.296   0.000   0.000  -0.300
 C2   C1 #1      C7 #7      O3        1  20   3   7     0     -57.179     0.285   0.000   0.400   0.400
 C2   C3 #3      C4 #4      C5        1   1   1  20     5      31.274     0.670   0.200  -0.800   1.500
 C2   C3 #3      C4 #4      O1        1   1   1   6     0     -84.634     1.538  -0.688   1.757   0.477
 C2   C3 #3      C4 #4      H5        1   1   1   5     0     156.722     0.014   0.639  -0.630   0.264
 C2   C3 #3      O2 #14     H13       1   1   6  21     0     -67.465     0.239   0.000   0.270   0.237
 C3   C2 #2      C1 #1      C5        1   1  20  20     5      27.370     0.199   0.000   0.000   0.350
 C3   C2 #2      C1 #1      C7        1   1  20   3     0     -68.037     0.015   0.000   0.000   0.350
 C3   C2 #2      C1 #1      H1        1   1  20   5     0     157.242     0.110   0.000   0.000   0.350
 C3   C4 #4      C5 #5      C6        1   1  20  20     0      86.241     0.141   0.000   0.000   0.350
 C3   C4 #4      C5 #5      H6        1   1  20   5     0    -137.594     0.281   0.000   0.000   0.350
 C3   C4 #4      O1 #13     H12       1   1   6  21     0     -32.706     0.181   0.000   0.270   0.237
 C4   C3 #3      C2 #2      H2        1   1   1   5     0    -157.633     0.013   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H3        1   1   1   5     0      83.176    -0.178   0.639  -0.630   0.264
 C4   C3 #3      O2 #14     H13       1   1   6  21     0     178.092     0.001   0.000   0.270   0.237
 C4   C5 #5      C1 #1      C7        1  20  20   3     0     109.260     0.185   0.000   0.000   0.200
 C4   C5 #5      C1 #1      H1        1  20  20   5     0    -137.616     0.324   0.067   0.081   0.347
 C4   C5 #5      C6 #6      C7        1  20  20   3     0     -91.608     0.108   0.000   0.000   0.200
 C4   C5 #5      C6 #6      N1        1  20  20  10     0      30.707     0.096   0.000   0.000   0.200
 C4   C5 #5      C6 #6      H7        1  20  20   5     0     159.448     0.103   0.067   0.081   0.347
 C5   C1 #1      C2 #2      H2       20  20   1   5     0     148.686     0.193   0.000   0.000   0.361
 C5   C1 #1      C2 #2      H3       20  20   1   5     0     -91.667     0.196   0.000   0.000   0.361
 C5   C1 #1      C7 #7      C6       20  20   3  20     4      16.566    -0.247   0.000   0.000  -0.300
 C5   C1 #1      C7 #7      O3       20  20   3   7     0    -165.171     0.000   0.000   0.000   0.000
 C5   C4 #4      C3 #3      O2       20   1   1   6     0     149.899     0.151   0.000   0.000   0.300
 C5   C4 #4      C3 #3      H4       20   1   1   5     0     -88.446     0.138   0.000   0.000   0.300
 C5   C4 #4      O1 #13     H12      20   1   6  21     0    -148.030     0.110   0.000   0.000   0.200
 C5   C6 #6      C7 #7      O3       20  20   3   7     0     165.238     0.000   0.000   0.000   0.000
 C5   C6 #6      N1 #12     C8       20  20  10   3     0     -76.759     0.000   0.000   0.000   0.000
 C5   C6 #6      N1 #12     C11      20  20  10   3     0     105.609     0.000   0.000   0.000   0.000
 C6   C5 #5      C1 #1      C7       20  20  20   3     4     -16.316     0.000   0.000   0.000   0.000
 C6   C5 #5      C1 #1      H1       20  20  20   5     0      96.809     0.182  -0.057   0.000   0.307
 C6   C5 #5      C4 #4      O1       20  20   1   6     0    -156.988     0.112   0.000   0.000   0.350
 C6   C5 #5      C4 #4      H5       20  20   1   5     0     -38.515     0.103   0.000   0.000   0.361
 C6   C7 #7      C1 #1      H1       20   3  20   5     0     -99.607     0.063   0.000   0.000   0.085
 C6   N1 #12     C8 #8      C9       20  10   3   1     0    -174.572     0.054   0.000   6.000   0.000
 C6   N1 #12     C8 #8      O4       20  10   3   7     0       6.344     0.073   0.000   6.000   0.000
 C6   N1 #12     C11 #11    C10      20  10   3   1     0     179.515     0.000   0.000   6.000   0.000
 C6   N1 #12     C11 #11    O5       20  10   3   7     0      -1.451     0.004   0.000   6.000   0.000
 C7   C1 #1      C2 #2      H2        3  20   1   5     0      53.278     0.011   0.000   0.000   0.350
 C7   C1 #1      C2 #2      H3        3  20   1   5     0     172.925     0.012   0.000   0.000   0.350
 C7   C1 #1      C5 #5      H6        3  20  20   5     0    -129.015     0.078   0.000   0.000   0.083
 C7   C6 #6      C5 #5      H6        3  20  20   5     0     131.988     0.075   0.000   0.000   0.083
 C7   C6 #6      N1 #12     C8        3  20  10   3     0      26.427     0.000   0.000   0.000   0.000
 C7   C6 #6      N1 #12     C11       3  20  10   3     0    -151.205     0.000   0.000   0.000   0.000
 C8   C9 #9      C10 #10    C11       3   1   1   3     5       7.027     1.637   0.200  -0.800   1.500
 C8   C9 #9      C10 #10    H10       3   1   1   5     0     126.143    -0.015  -0.256   0.058   0.000
 C8   C9 #9      C10 #10    H11       3   1   1   5     0    -110.901    -0.032  -0.256   0.058   0.000
 C8   N1 #12     C6 #6      H7        3  10  20   5     0     153.902     0.000   0.000   0.000   0.000
 C8   N1 #12     C11 #11    C10       3  10   3   1     5       1.568     0.004   0.000   6.000   0.000
 C8   N1 #12     C11 #11    O5        3  10   3   7     0    -179.398     0.000   0.776  -0.585  -0.145
 C9   C8 #8      N1 #12     C11       1   3  10   3     5       3.270     0.020   0.000   6.000   0.000
 C9   C10 #10    C11 #11    N1        1   1   3  10     5      -5.564     0.000   0.000   0.000   0.000
 C9   C10 #10    C11 #11    O5        1   1   3   7     0     175.375     0.007   0.825   0.139   0.325
 C10  C9 #9      C8 #8      N1        1   1   3  10     5      -6.558     0.000   0.000   0.000   0.000
 C10  C9 #9      C8 #8      O4        1   1   3   7     0     172.560     0.018   0.825   0.139   0.325
 C11  C10 #10    C9 #9      H8        3   1   1   5     0    -111.000    -0.032  -0.256   0.058   0.000
 C11  C10 #10    C9 #9      H9        3   1   1   5     0     126.115    -0.015  -0.256   0.058   0.000
 C11  N1 #12     C6 #6      H7        3  10  20   5     0     -23.730     0.000   0.000   0.000   0.000
 C11  N1 #12     C8 #8      O4        3  10   3   7     0    -175.814    -0.004   0.776  -0.585  -0.145
 N1   C6 #6      C5 #5      H6       10  20  20   5     0    -105.698     0.173   0.000   0.000   0.200
 N1   C6 #6      C7 #7      O3       10  20   3   7     0      45.274     0.258   0.000   0.400   0.400
 N1   C8 #8      C9 #9      H8       10   3   1   5     0     112.890     0.546  -0.412   0.693   0.087
 N1   C8 #8      C9 #9      H9       10   3   1   5     0    -126.403     0.450  -0.412   0.693   0.087
 N1   C11 #11    C10 #10    H10      10   3   1   5     0    -125.478     0.458  -0.412   0.693   0.087
 N1   C11 #11    C10 #10    H11      10   3   1   5     0     113.732     0.542  -0.412   0.693   0.087
 O1   C4 #4      C3 #3      O2        6   1   1   6     0      33.991     1.191   0.408   1.397   0.961
 O1   C4 #4      C3 #3      H4        6   1   1   5     0     155.646     0.252  -0.654   1.072   0.279
 O1   C4 #4      C5 #5      H6        6   1  20   5     0     -20.823     0.256   0.000   0.000   0.350
 O2   C3 #3      C2 #2      H2        6   1   1   5     0      84.457     0.803  -0.654   1.072   0.279
 O2   C3 #3      C2 #2      H3        6   1   1   5     0     -34.734    -0.142  -0.654   1.072   0.279
 O2   C3 #3      C4 #4      H5        6   1   1   5     0     -84.653     0.806  -0.654   1.072   0.279
 O3   C7 #7      C1 #1      H1        7   3  20   5     0      78.656    -0.029   0.000   0.000  -0.131
 O3   C7 #7      C6 #6      H7        7   3  20   5     0     -82.950    -0.042   0.000   0.000  -0.131
 O4   C8 #8      C9 #9      H8        7   3   1   5     0     -67.992    -0.743   0.659  -1.407   0.308
 O4   C8 #8      C9 #9      H9        7   3   1   5     0      52.715    -0.351   0.659  -1.407   0.308
 O5   C11 #11    C10 #10    H10       7   3   1   5     0      55.461    -0.434   0.659  -1.407   0.308
 O5   C11 #11    C10 #10    H11       7   3   1   5     0     -65.329    -0.689   0.659  -1.407   0.308
 H1   C1 #1      C2 #2      H2        5  20   1   5     0     -81.442     0.097   0.000   0.000   0.344
 H1   C1 #1      C2 #2      H3        5  20   1   5     0      38.205     0.100   0.000   0.000   0.344
 H1   C1 #1      C5 #5      H6        5  20  20   5     0     -15.891     0.355   0.000   0.000   0.424
 H2   C2 #2      C3 #3      H4        5   1   1   5     0     -37.135    -0.150   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H4        5   1   1   5     0    -156.325    -0.106   0.284  -1.386   0.314
 H4   C3 #3      C4 #4      H5        5   1   1   5     0      37.002    -0.146   0.284  -1.386   0.314
 H4   C3 #3      O2 #14     H13       5   1   6  21     0      54.933     0.290   0.596  -0.276   0.346
 H5   C4 #4      C5 #5      H6        5   1  20   5     0      97.650     0.239   0.000   0.000   0.344
 H5   C4 #4      O1 #13     H12       5   1   6  21     0      89.321     0.192   0.596  -0.276   0.346
 H6   C5 #5      C6 #6      H7        5  20  20   5     0      23.044     0.288   0.000   0.000   0.424
 H8   C9 #9      C10 #10    H10       5   1   1   5     0       8.117     0.555   0.284  -1.386   0.314
 H8   C9 #9      C10 #10    H11       5   1   1   5     0     131.072    -0.451   0.284  -1.386   0.314
 H9   C9 #9      C10 #10    H10       5   1   1   5     0    -114.768    -0.752   0.284  -1.386   0.314
 H9   C9 #9      C10 #10    H11       5   1   1   5     0       8.187     0.554   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    13.4205


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -40.018    10.388    39.302   -28.914   -51.420     1.014

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      C2 #2       3.427    0.042    0.377   -0.335    0.000  3.938  0.068 
 C6 #6      C3 #3       3.425    0.043    0.379   -0.336    5.578  3.938  0.068 
 C7 #7      C3 #3       3.050    0.734    1.471   -0.737   10.437  3.961  0.068 
 C7 #7      C4 #4       3.094    0.595    1.268   -0.673   10.293  3.961  0.068 
 C8 #8      C1 #1       4.085   -0.065    0.046   -0.111    2.422  3.961  0.068 
 C8 #8      C3 #3       3.853   -0.066    0.096   -0.162   13.554  3.961  0.068 
 C8 #8      C4 #4       3.438    0.048    0.388   -0.341   15.167  3.961  0.068 
 C8 #8      C5 #5       3.379    0.094    0.475   -0.381    0.000  3.961  0.068 
 C8 #8      C7 #7       3.106    0.611    1.292   -0.681   20.833  3.984  0.068 
 C9 #9      C6 #6       3.772   -0.063    0.117   -0.180    1.105  3.938  0.068 
 C9 #9      C7 #7       4.531   -0.044    0.012   -0.056    2.052  3.961  0.068 
 C10 #10    C6 #6       3.754   -0.061    0.124   -0.185    1.110  3.938  0.068 
 C11 #11    C4 #4       4.170   -0.062    0.035   -0.097   12.537  3.961  0.068 
 C11 #11    C5 #5       3.555   -0.014    0.261   -0.274    0.000  3.961  0.068 
 C11 #11    C7 #7       3.826   -0.063    0.113   -0.176   16.963  3.984  0.068 
 N1 #12     C1 #1       3.498   -0.008    0.282   -0.290   -1.283  3.914  0.070 
 N1 #12     C2 #2       4.418   -0.049    0.014   -0.063    0.000  3.914  0.070 
 N1 #12     C3 #3       3.946   -0.070    0.063   -0.133   -8.028  3.914  0.070 
 N1 #12     C4 #4       3.174    0.326    0.872   -0.545   -7.463  3.914  0.070 
 O1 #13     C1 #1       3.258    0.059    0.411   -0.352   -2.714  3.771  0.068 
 O1 #13     C2 #2       3.047    0.338    0.880   -0.542    0.000  3.771  0.068 
 O1 #13     C6 #6       3.857   -0.066    0.051   -0.117  -12.050  3.771  0.068 
 O1 #13     C7 #7       4.286   -0.047    0.014   -0.061  -24.165  3.799  0.067 
 O2 #14     C1 #1       3.635   -0.064    0.108   -0.173   -2.436  3.771  0.068 
 O2 #14     C5 #5       3.661   -0.066    0.099   -0.165    0.000  3.771  0.068 
 O2 #14     O1 #13      2.607    1.600    2.742   -1.142   43.350  3.558  0.076 
 O3 #15     C2 #2       3.287    0.024    0.337   -0.312    0.000  3.747  0.067 
 O3 #15     C3 #3       3.765   -0.066    0.062   -0.129  -13.892  3.747  0.067 
 O3 #15     C4 #4       4.122   -0.052    0.019   -0.071  -12.703  3.747  0.067 
 O3 #15     C5 #5       3.336   -0.002    0.282   -0.284    0.000  3.747  0.067 
 O3 #15     C8 #8       3.440   -0.030    0.211   -0.241  -30.859  3.776  0.066 
 O3 #15     N1 #12      3.256    0.028    0.359   -0.331   14.814  3.717  0.070 
 O4 #16     C1 #1       3.870   -0.064    0.044   -0.108   -2.559  3.747  0.067 
 O4 #16     C2 #2       4.044   -0.056    0.025   -0.081    0.000  3.747  0.067 
 O4 #16     C3 #3       3.199    0.090    0.463   -0.372  -16.313  3.747  0.067 
 O4 #16     C4 #4       3.280    0.028    0.345   -0.316  -15.915  3.747  0.067 
 O4 #16     C5 #5       3.511   -0.052    0.151   -0.204    0.000  3.747  0.067 
 O4 #16     C6 #6       2.975    0.450    1.045   -0.595  -13.048  3.747  0.067 
 O4 #16     C7 #7       2.983    0.482    1.089   -0.606  -28.959  3.776  0.066 
 O4 #16     C10 #10     3.555   -0.058    0.129   -0.188   -2.402  3.747  0.067 
 O4 #16     C11 #11     3.436   -0.029    0.214   -0.243  -23.172  3.776  0.066 
 O4 #16     O3 #15      3.136   -0.016    0.292   -0.308   33.860  3.493  0.076 
 O5 #17     C5 #5       3.863   -0.064    0.045   -0.109    0.000  3.747  0.067 
 O5 #17     C6 #6       2.884    0.724    1.449   -0.725  -13.449  3.747  0.067 
 O5 #17     C7 #7       4.335   -0.042    0.011   -0.053  -20.030  3.776  0.066 
 O5 #17     C8 #8       3.436   -0.029    0.214   -0.243  -23.171  3.776  0.066 
 O5 #17     C9 #9       3.558   -0.059    0.128   -0.187   -2.400  3.747  0.067 
 H1 #18     C3 #3       3.376   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H1 #18     C4 #4       3.345   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H1 #18     C6 #6       2.816    0.240    0.515   -0.276    0.000  3.599  0.028 
 H1 #18     O3 #15      3.052   -0.026    0.089   -0.116    0.000  3.280  0.036 
 H2 #19     C4 #4       3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H2 #19     C5 #5       3.405   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H2 #19     C7 #7       2.869    0.202    0.456   -0.254    0.000  3.633  0.027 
 H2 #19     O2 #14      2.910    0.015    0.183   -0.168    0.000  3.325  0.035 
 H2 #19     O3 #15      3.131   -0.033    0.065   -0.098    0.000  3.280  0.036 
 H2 #19     H1 #18      2.730   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H3 #20     C4 #4       2.853    0.194    0.448   -0.253    0.000  3.599  0.028 
 H3 #20     C5 #5       2.997    0.075    0.260   -0.185    0.000  3.599  0.028 
 H3 #20     C7 #7       3.546   -0.027    0.037   -0.064    0.000  3.633  0.027 
 H3 #20     O1 #13      2.953    0.001    0.154   -0.153    0.000  3.325  0.035 
 H3 #20     O2 #14      2.533    0.446    0.858   -0.412    0.000  3.325  0.035 
 H3 #20     H1 #18      2.453    0.069    0.219   -0.149    0.000  2.970  0.022 
 H4 #21     C1 #1       2.853    0.195    0.448   -0.253    0.000  3.599  0.028 
 H4 #21     C5 #5       2.965    0.096    0.293   -0.198    0.000  3.599  0.028 
 H4 #21     C6 #6       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H4 #21     C7 #7       2.946    0.128    0.343   -0.214    0.000  3.633  0.027 
 H4 #21     C8 #8       3.272   -0.007    0.101   -0.109    0.000  3.633  0.027 
 H4 #21     N1 #12      3.694   -0.028    0.019   -0.047    0.000  3.563  0.030 
 H4 #21     O1 #13      3.343   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H4 #21     O3 #15      3.381   -0.035    0.025   -0.059    0.000  3.280  0.036 
 H4 #21     O4 #16      2.370    0.894    1.485   -0.591    0.000  3.280  0.036 
 H4 #21     H2 #19      2.404    0.104    0.274   -0.170    0.000  2.970  0.022 
 H4 #21     H3 #20      3.047   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #22     C1 #1       3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H5 #22     C2 #2       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H5 #22     C6 #6       2.961    0.098    0.297   -0.199    0.000  3.599  0.028 
 H5 #22     C7 #7       3.593   -0.027    0.032   -0.059    0.000  3.633  0.027 
 H5 #22     C8 #8       2.899    0.171    0.409   -0.238    0.000  3.633  0.027 
 H5 #22     C11 #11     3.703   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H5 #22     N1 #12      2.860    0.166    0.414   -0.247    0.000  3.563  0.030 
 H5 #22     O2 #14      2.918    0.012    0.177   -0.165    0.000  3.325  0.035 
 H5 #22     O4 #16      2.881    0.012    0.180   -0.168    0.000  3.280  0.036 
 H5 #22     H4 #21      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H6 #23     C2 #2       3.212   -0.002    0.116   -0.118    0.000  3.599  0.028 
 H6 #23     C3 #3       3.328   -0.019    0.075   -0.094    0.000  3.599  0.028 
 H6 #23     C7 #7       3.007    0.085    0.273   -0.188    0.000  3.633  0.027 
 H6 #23     C11 #11     3.853   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H6 #23     N1 #12      3.223   -0.010    0.104   -0.114    0.000  3.563  0.030 
 H6 #23     O1 #13      2.426    0.779    1.322   -0.543    0.000  3.325  0.035 
 H6 #23     H1 #18      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H6 #23     H5 #22      2.817   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H7 #24     C1 #1       2.742    0.354    0.681   -0.327    0.000  3.599  0.028 
 H7 #24     C4 #4       3.617   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H7 #24     C8 #8       3.376   -0.019    0.069   -0.089    0.000  3.633  0.027 
 H7 #24     C11 #11     2.622    0.688    1.140   -0.452    0.000  3.633  0.027 
 H7 #24     O3 #15      3.026   -0.023    0.100   -0.122    0.000  3.280  0.036 
 H7 #24     O5 #17      2.560    0.321    0.681   -0.361    0.000  3.280  0.036 
 H7 #24     H1 #18      2.947   -0.022    0.024   -0.045    0.000  2.970  0.022 
 H7 #24     H6 #23      2.392    0.114    0.290   -0.176    0.000  2.970  0.022 
 H8 #25     C11 #11     3.068    0.052    0.217   -0.165    0.000  3.633  0.027 
 H8 #25     N1 #12      3.022    0.049    0.223   -0.173    0.000  3.563  0.030 
 H8 #25     O4 #16      2.785    0.058    0.268   -0.210    0.000  3.280  0.036 
 H9 #26     C11 #11     3.176    0.013    0.144   -0.132    0.000  3.633  0.027 
 H9 #26     N1 #12      3.119    0.013    0.154   -0.141    0.000  3.563  0.030 
 H9 #26     O4 #16      2.711    0.115    0.364   -0.249    0.000  3.280  0.036 
 H10 #27    C8 #8       3.180    0.012    0.143   -0.131    0.000  3.633  0.027 
 H10 #27    N1 #12      3.116    0.013    0.156   -0.142    0.000  3.563  0.030 
 H10 #27    O5 #17      2.732    0.097    0.334   -0.237    0.000  3.280  0.036 
 H10 #27    H8 #25      2.321    0.188    0.402   -0.214    0.000  2.970  0.022 
 H10 #27    H9 #26      2.880   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H11 #28    C8 #8       3.069    0.051    0.216   -0.164    0.000  3.633  0.027 
 H11 #28    N1 #12      3.031    0.045    0.216   -0.170    0.000  3.563  0.030 
 H11 #28    O5 #17      2.774    0.065    0.280   -0.215    0.000  3.280  0.036 
 H11 #28    H8 #25      2.965   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H11 #28    H9 #26      2.318    0.192    0.407   -0.215    0.000  2.970  0.022 
 H12 #29    C2 #2       3.122   -0.030    0.061   -0.091    0.000  3.276  0.033 
 H12 #29    C3 #3       2.333    0.967    1.559   -0.593   11.706  3.276  0.033 
 H12 #29    C5 #5       3.159   -0.031    0.052   -0.084    0.000  3.276  0.033 
 H12 #29    O2 #14      1.967    0.120    0.285   -0.165  -44.784  2.469  0.019 
 H12 #29    H3 #20      2.914   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H12 #29    H5 #22      2.445    0.009    0.109   -0.100    0.000  2.792  0.021 
 H13 #30    C2 #2       2.631    0.183    0.458   -0.274    0.000  3.276  0.033 
 H13 #30    C4 #4       3.260   -0.033    0.035   -0.068    8.428  3.276  0.033 
 H13 #30    H2 #19      2.737   -0.021    0.027   -0.048    0.000  2.792  0.021 
 H13 #30    H3 #20      2.760   -0.021    0.024   -0.046    0.000  2.792  0.021 
 H13 #30    H4 #21      2.260    0.102    0.269   -0.167    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEVNUP

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           8
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    N1 #4        10
 C1 #5         1    C2 #6         3    O1 #7         7    N2 #8        10
 C3 #9         3    N3 #10        9    C4 #11        1    C5 #12        1
 O2 #13        6    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17       28    H5 #18        5    H6 #19       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     N1 #4       NC=O
 C1 #5       CR     C2 #6       CONN   O1 #7       O=CN   N2 #8       NC=O
 C3 #9       C=N    N3 #10      N=C    C4 #11      CR     C5 #12      CR  
 O2 #13      OR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HNCO   H5 #18      HC     H6 #19      HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1     0.002    CL2 #2    -0.290    CL3 #3    -0.290    N1 #4     -0.660
 C1 #5      0.300    C2 #6      0.690    O1 #7     -0.570    N2 #8     -0.490
 C3 #9      0.449    N3 #10    -0.452    C4 #11     0.641    C5 #12     0.580
 O2 #13    -0.680    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.370    H5 #18     0.000    H6 #19     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    O1 #7      0.000    N2 #8      0.000
 C3 #9      0.000    N3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 O2 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -29.92782
 
 Bond Stretching          1.26132
 Angle Bending            8.11716
 Out-of-Plane Bending    -0.40723
 Stretch-Bend             0.64050
 Bond Torsion
     Rotatable Bonds     -0.55032
     Ring Bonds           3.78734
     Total Torsion        3.23702
 Nonbonded
     vdW Repulsion       44.09212
     vdW Attraction     -25.17917
     Net vdW             18.91295
 Electrostatic          -61.68954
 
     RMS gradient =  1.10E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     N3 #10        12    9     0      1.736    1.739   -0.003     0.003     3.635
 CL2 #2     C4 #11        12    1     0      1.793    1.773    0.020     0.083     2.974
 CL3 #3     C4 #11        12    1     0      1.796    1.773    0.023     0.105     2.974
 N1 #4      C1 #5         10    1     0      1.451    1.436    0.015     0.073     4.664
 N1 #4      C2 #6         10    3     0      1.377    1.369    0.008     0.024     5.829
 N1 #4      C5 #12        10    1     0      1.449    1.436    0.013     0.059     4.664
 C1 #5      H1 #14         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H2 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H3 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      O1 #7          3    7     0      1.227    1.222    0.005     0.022    12.950
 C2 #6      N2 #8          3   10     0      1.372    1.369    0.003     0.004     5.829
 N2 #8      C3 #9         10    3     0      1.383    1.369    0.014     0.076     5.829
 N2 #8      H4 #17        10   28     0      1.011    1.015   -0.004     0.007     6.663
 C3 #9      N3 #10         3    9     0      1.301    1.290    0.011     0.079    10.077
 C3 #9      C4 #11         3    1     0      1.525    1.492    0.033     0.302     4.190
 C4 #11     C5 #12         1    1     0      1.544    1.508    0.036     0.370     4.258
 C5 #12     O2 #13         1    6     0      1.429    1.418    0.011     0.041     5.047
 C5 #12     H5 #18         1    5     0      1.098    1.093    0.005     0.007     4.766
 O2 #13     H6 #19         6   21     0      0.975    0.972    0.003     0.007     7.794

      TOTAL BOND STRAIN ENERGY =     1.2613


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C2     1   10    3    0     119.067    119.600     -0.533      0.005      0.821
 C1   N1 #4      C5     1   10    1    0     117.778    117.909     -0.131      0.000      1.117
 C2   N1 #4      C5     3   10    1    0     119.843    119.600      0.243      0.001      0.821
 N1   C1 #5      H1    10    1    5    0     111.121    107.646      3.475      0.191      0.740
 N1   C1 #5      H2    10    1    5    0     108.975    107.646      1.329      0.028      0.740
 N1   C1 #5      H3    10    1    5    0     109.308    107.646      1.662      0.044      0.740
 H1   C1 #5      H2     5    1    5    0     108.820    108.836     -0.016      0.000      0.516
 H1   C1 #5      H3     5    1    5    0     108.761    108.836     -0.075      0.000      0.516
 H2   C1 #5      H3     5    1    5    0     109.843    108.836      1.007      0.011      0.516
 N1   C2 #6      O1    10    3    7    0     124.425    127.152     -2.727      0.151      0.907
 N1   C2 #6      N2    10    3   10    0     115.883    114.923      0.960      0.032      1.612
 O1   C2 #6      N2     7    3   10    0     119.681    127.152     -7.471      1.168      0.907
 C2   N2 #8      C3     3   10    3    0     128.394    120.274      8.120      0.967      0.709
 C2   N2 #8      H4     3   10   28    0     114.230    120.277     -6.047      0.480      0.575
 C3   N2 #8      H4     3   10   28    0     117.191    120.277     -3.086      0.123      0.575
 N2   C3 #9      N3    10    3    9    0     123.681    120.697      2.984      0.211      1.105
 N2   C3 #9      C4    10    3    1    0     115.697    112.735      2.962      0.185      0.984
 N3   C3 #9      C4     9    3    1    0     120.563    119.788      0.775      0.013      0.978
 CL1  N3 #10     C3    12    9    3    0     112.946    103.303      9.643      2.611      1.373
 CL2  C4 #11     CL3   12    1   12    0     108.875    110.422     -1.547      0.058      1.096
 CL2  C4 #11     C3    12    1    3    0     111.119    106.064      5.055      0.614      1.136
 CL2  C4 #11     C5    12    1    1    0     109.732    108.679      1.053      0.025      1.056
 CL3  C4 #11     C3    12    1    3    0     107.172    106.064      1.108      0.030      1.136
 CL3  C4 #11     C5    12    1    1    0     110.959    108.679      2.280      0.118      1.056
 C3   C4 #11     C5     3    1    1    0     108.963    107.517      1.446      0.035      0.777
 N1   C5 #12     C4    10    1    1    0     113.115    109.960      3.155      0.224      1.050
 N1   C5 #12     O2    10    1    6    0     106.300    108.568     -2.268      0.164      1.432
 N1   C5 #12     H5    10    1    5    0     107.901    107.646      0.255      0.001      0.740
 C4   C5 #12     O2     1    1    6    0     113.184    108.133      5.051      0.535      0.992
 C4   C5 #12     H5     1    1    5    0     109.205    110.549     -1.344      0.025      0.636
 O2   C5 #12     H5     6    1    5    0     106.817    108.577     -1.760      0.054      0.781
 C5   O2 #13     H6     1    6   21    0     107.256    106.503      0.753      0.010      0.793

     TOTAL ANGLE STRAIN ENERGY =     8.1172


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C2     1   10    3    0     119.067     -0.533      0.015      0.000     -0.021
 C2   N1 #4      C1     3   10    1    0     119.067     -0.533      0.008     -0.003      0.340
 C1   N1 #4      C5     1   10    1    0     117.778     -0.131      0.015      0.000      0.063
 C5   N1 #4      C1     1   10    1    0     117.778     -0.131      0.013      0.000      0.063
 C2   N1 #4      C5     3   10    1    0     119.843      0.243      0.008      0.002      0.340
 C5   N1 #4      C2     1   10    3    0     119.843      0.243      0.013      0.000     -0.021
 N1   C1 #5      H1    10    1    5    0     111.121      3.475      0.015      0.034      0.261
 H1   C1 #5      N1     5    1   10    0     111.121      3.475      0.001      0.000      0.043
 N1   C1 #5      H2    10    1    5    0     108.975      1.329      0.015      0.013      0.261
 H2   C1 #5      N1     5    1   10    0     108.975      1.329      0.001      0.000      0.043
 N1   C1 #5      H3    10    1    5    0     109.308      1.662      0.015      0.016      0.261
 H3   C1 #5      N1     5    1   10    0     109.308      1.662      0.001      0.000      0.043
 H1   C1 #5      H2     5    1    5    0     108.820     -0.016      0.001      0.000      0.115
 H2   C1 #5      H1     5    1    5    0     108.820     -0.016      0.001      0.000      0.115
 H1   C1 #5      H3     5    1    5    0     108.761     -0.075      0.001      0.000      0.115
 H3   C1 #5      H1     5    1    5    0     108.761     -0.075      0.001      0.000      0.115
 H2   C1 #5      H3     5    1    5    0     109.843      1.007      0.001      0.000      0.115
 H3   C1 #5      H2     5    1    5    0     109.843      1.007      0.001      0.000      0.115
 N1   C2 #6      O1    10    3    7    0     124.425     -2.727      0.008     -0.018      0.353
 O1   C2 #6      N1     7    3   10    0     124.425     -2.727      0.005     -0.026      0.771
 N1   C2 #6      N2    10    3   10    0     115.883      0.960      0.008      0.019      1.050
 N2   C2 #6      N1    10    3   10    0     115.883      0.960      0.003      0.008      1.050
 O1   C2 #6      N2     7    3   10    0     119.681     -7.471      0.005     -0.070      0.771
 N2   C2 #6      O1    10    3    7    0     119.681     -7.471      0.003     -0.021      0.353
 C2   N2 #8      C3     3   10    3    0     128.394      8.120      0.003     -0.014     -0.219
 C3   N2 #8      C2     3   10    3    0     128.394      8.120      0.014     -0.061     -0.219
 C2   N2 #8      H4     3   10   28    0     114.230     -6.047      0.003     -0.007      0.137
 H4   N2 #8      C2    28   10    3    0     114.230     -6.047     -0.004      0.004      0.066
 C3   N2 #8      H4     3   10   28    0     117.191     -3.086      0.014     -0.014      0.137
 H4   N2 #8      C3    28   10    3    0     117.191     -3.086     -0.004      0.002      0.066
 N2   C3 #9      N3    10    3    9    0     123.681      2.984      0.014      0.031      0.300
 N3   C3 #9      N2     9    3   10    0     123.681      2.984      0.011      0.024      0.300
 N2   C3 #9      C4    10    3    1    0     115.697      2.962      0.014      0.074      0.732
 C4   C3 #9      N2     1    3   10    0     115.697      2.962      0.033      0.054      0.223
 N3   C3 #9      C4     9    3    1    0     120.563      0.775      0.011      0.006      0.300
 C4   C3 #9      N3     1    3    9    0     120.563      0.775      0.033      0.019      0.300
 CL1  N3 #10     C3    12    9    3    0     112.946      9.643     -0.003     -0.040      0.500
 C3   N3 #10     CL1    3    9   12    0     112.946      9.643      0.011      0.077      0.300
 CL2  C4 #11     CL3   12    1   12    0     108.875     -1.547      0.020     -0.040      0.508
 CL3  C4 #11     CL2   12    1   12    0     108.875     -1.547      0.023     -0.045      0.508
 CL2  C4 #11     C3    12    1    3    0     111.119      5.055      0.020      0.128      0.500
 C3   C4 #11     CL2    3    1   12    0     111.119      5.055      0.033      0.125      0.300
 CL2  C4 #11     C5    12    1    1    0     109.732      1.053      0.020      0.021      0.386
 C5   C4 #11     CL2    1    1   12    0     109.732      1.053      0.036      0.017      0.176
 CL3  C4 #11     C3    12    1    3    0     107.172      1.108      0.023      0.032      0.500
 C3   C4 #11     CL3    3    1   12    0     107.172      1.108      0.033      0.027      0.300
 CL3  C4 #11     C5    12    1    1    0     110.959      2.280      0.023      0.050      0.386
 C5   C4 #11     CL3    1    1   12    0     110.959      2.280      0.036      0.036      0.176
 C3   C4 #11     C5     3    1    1    0     108.963      1.446      0.033      0.011      0.092
 C5   C4 #11     C3     1    1    3    0     108.963      1.446      0.036      0.028      0.211
 N1   C5 #12     C4    10    1    1    0     113.115      3.155      0.013      0.036      0.338
 C4   C5 #12     N1     1    1   10    0     113.115      3.155      0.036      0.053      0.187
 N1   C5 #12     O2    10    1    6    0     106.300     -2.268      0.013     -0.023      0.300
 O2   C5 #12     N1     6    1   10    0     106.300     -2.268      0.011     -0.018      0.300
 N1   C5 #12     H5    10    1    5    0     107.901      0.255      0.013      0.002      0.261
 H5   C5 #12     N1     5    1   10    0     107.901      0.255      0.005      0.000      0.043
 C4   C5 #12     O2     1    1    6    0     113.184      5.051      0.036      0.079      0.173
 O2   C5 #12     C4     6    1    1    0     113.184      5.051      0.011      0.057      0.417
 C4   C5 #12     H5     1    1    5    0     109.205     -1.344      0.036     -0.028      0.227
 H5   C5 #12     C4     5    1    1    0     109.205     -1.344      0.005     -0.001      0.070
 O2   C5 #12     H5     6    1    5    0     106.817     -1.760      0.011     -0.021      0.436
 H5   C5 #12     O2     5    1    6    0     106.817     -1.760      0.005      0.000      0.013
 C5   O2 #13     H6     1    6   21    0     107.256      0.753      0.011      0.005      0.256
 H6   O2 #13     C5    21    6    1    0     107.256      0.753      0.003      0.001      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6405


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C5 #12         1 10  3  1        18.107      -0.144     -0.020
 C1   N1   C5   C2 #6          1 10  1  3       -17.880      -0.140     -0.020
 C2   N1   C5   C1 #5          3 10  1  1        18.251      -0.146     -0.020
 N1   C2   O1   N2 #8         10  3  7 10        -1.093       0.003      0.113
 N1   C2   N2   O1 #7         10  3 10  7         1.002       0.002      0.113
 O1   C2   N2   N1 #4          7  3 10 10        -1.038       0.003      0.113
 C2   N2   C3   H4 #17         3 10  3 28         4.674      -0.014     -0.030
 C2   N2   H4   C3 #9          3 10 28  3        -4.016      -0.011     -0.030
 C3   N2   H4   C2 #6          3 10 28  3         4.118      -0.011     -0.030
 N2   C3   N3   C4 #11        10  3  9  1        -2.528       0.018      0.130
 N2   C3   C4   N3 #10        10  3  1  9         2.335       0.016      0.130
 N3   C3   C4   N2 #8          9  3  1 10        -2.443       0.017      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4072


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  N3 #10     C3 #9      N2       12   9   3  10     0      -1.897     0.018   0.000  16.000   0.000
 CL1  N3 #10     C3 #9      C4       12   9   3   1     0    -178.961     0.005   0.000  16.000   0.000
 CL2  C4 #11     C3 #9      N2       12   1   3  10     0     149.051     0.263   0.000   0.400   0.300
 CL2  C4 #11     C3 #9      N3       12   1   3   9     0     -33.661     0.244   0.000   0.400   0.300
 CL2  C4 #11     C5 #12     N1       12   1   1  10     0    -169.556     0.022   0.000   0.000   0.300
 CL2  C4 #11     C5 #12     O2       12   1   1   6     0     -48.574     0.026   0.000   0.000   0.300
 CL2  C4 #11     C5 #12     H5       12   1   1   5     0      70.272    -0.052   0.678  -0.602   0.398
 CL3  C4 #11     C3 #9      N2       12   1   3  10     0     -92.111     0.566   0.000   0.400   0.300
 CL3  C4 #11     C3 #9      N3       12   1   3   9     0      85.178     0.510   0.000   0.400   0.300
 CL3  C4 #11     C5 #12     N1       12   1   1  10     0      70.083     0.020   0.000   0.000   0.300
 CL3  C4 #11     C5 #12     O2       12   1   1   6     0    -168.934     0.024   0.000   0.000   0.300
 CL3  C4 #11     C5 #12     H5       12   1   1   5     0     -50.088     0.229   0.678  -0.602   0.398
 N1   C2 #6      N2 #8      C3       10   3  10   3     0      -8.501     0.131   0.000   6.000   0.000
 N1   C2 #6      N2 #8      H4       10   3  10  28     0     176.626     0.022   0.000   3.495   1.291
 N1   C5 #12     C4 #11     C3       10   1   1   3     0     -47.687     0.030   0.000   0.000   0.300
 N1   C5 #12     O2 #13     H6       10   1   6  21     0    -178.281     0.000   0.000   0.000   0.200
 C1   N1 #4      C2 #6      O1        1  10   3   7     0       8.017    -0.336  -0.319   6.294  -0.147
 C1   N1 #4      C2 #6      N2        1  10   3  10     0    -173.198     0.084   0.000   6.000   0.000
 C1   N1 #4      C5 #12     C4        1  10   1   1     0    -157.661     0.091   0.000   0.000   0.300
 C1   N1 #4      C5 #12     O2        1  10   1   6     0      77.534     0.059   0.000   0.000   0.300
 C1   N1 #4      C5 #12     H5        1  10   1   5     0     -36.747     0.255   0.000   0.000   0.779
 C2   N1 #4      C1 #5      H1        3  10   1   5     0     -28.169    -1.659  -2.099   1.363   0.021
 C2   N1 #4      C1 #5      H2        3  10   1   5     0      91.733     0.355  -2.099   1.363   0.021
 C2   N1 #4      C1 #5      H3        3  10   1   5     0    -148.214     0.232  -2.099   1.363   0.021
 C2   N1 #4      C5 #12     C4        3  10   1   1     0      43.070    -0.391  -1.027   0.694   0.948
 C2   N1 #4      C5 #12     O2        3  10   1   6     0     -81.736     0.290   0.000   0.000   1.000
 C2   N1 #4      C5 #12     H5        3  10   1   5     0     163.983     0.067  -2.099   1.363   0.021
 C2   N2 #8      C3 #9      N3        3  10   3   9     0    -177.759     0.009   0.000   6.000   0.000
 C2   N2 #8      C3 #9      C4        3  10   3   1     0      -0.565     0.001   0.000   6.000   0.000
 O1   C2 #6      N1 #4      C5        7   3  10   1     0     167.020     0.297  -0.319   6.294  -0.147
 O1   C2 #6      N2 #8      C3        7   3  10   3     0     170.345    -0.020   0.776  -0.585  -0.145
 O1   C2 #6      N2 #8      H4        7   3  10  28     0      -4.528     1.016   1.435   4.975  -0.454
 N2   C2 #6      N1 #4      C5       10   3  10   1     0     -14.195     0.361   0.000   6.000   0.000
 N2   C3 #9      C4 #11     C5       10   3   1   1     0      28.026     0.138  -0.927   1.112   1.388
 C3   C4 #11     C5 #12     O2        3   1   1   6     0      73.295    -0.464  -0.679  -0.029   0.000
 C3   C4 #11     C5 #12     H5        3   1   1   5     0    -167.859     0.000  -0.256   0.058   0.000
 N3   C3 #9      N2 #8      H4        9   3  10  28     0      -3.016     0.017   0.000   6.000   0.000
 N3   C3 #9      C4 #11     C5        9   3   1   1     0    -154.686     0.187   0.000   0.400   0.300
 C4   C3 #9      N2 #8      H4        1   3  10  28     0     174.178     0.090  -0.294   5.805   1.342
 C4   C5 #12     O2 #13     H6        1   1   6  21     0      56.956     0.191   0.000   0.270   0.237
 C5   N1 #4      C1 #5      H1        1  10   1   5     0     172.397     0.030   0.000   0.000   0.779
 C5   N1 #4      C1 #5      H2        1  10   1   5     0     -67.701     0.031   0.000   0.000   0.779
 C5   N1 #4      C1 #5      H3        1  10   1   5     0      52.352     0.031   0.000   0.000   0.779
 H5   C5 #12     O2 #13     H6        5   1   6  21     0     -63.261     0.214   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     3.2370


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -43.327    18.913    44.092   -25.179   -61.690    -0.550

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      4.679   -0.180    0.047   -0.228   -0.041  4.089  0.276 
 CL3 #3     CL1 #1      4.802   -0.158    0.034   -0.192   -0.040  4.089  0.276 
 N1 #4      CL2 #2      4.055   -0.138    0.115   -0.253   11.617  3.995  0.139 
 N1 #4      CL3 #3      3.265    0.561    1.596   -1.036   14.386  3.995  0.139 
 C1 #5      CL3 #3      4.352   -0.113    0.048   -0.161   -6.565  4.017  0.136 
 C2 #6      CL1 #1      4.125   -0.134    0.104   -0.237    0.110  4.038  0.136 
 C2 #6      CL2 #2      4.556   -0.095    0.028   -0.123  -14.426  4.038  0.136 
 C2 #6      CL3 #3      3.697   -0.073    0.412   -0.485  -17.734  4.038  0.136 
 O1 #7      C1 #5       2.791    1.130    2.025   -0.895  -14.994  3.747  0.067 
 N2 #8      CL1 #1      2.781    5.245    8.139   -2.894   -0.086  3.995  0.139 
 N2 #8      CL2 #2      3.950   -0.139    0.161   -0.301    8.849  3.995  0.139 
 N2 #8      CL3 #3      3.420    0.173    0.939   -0.766   10.198  3.995  0.139 
 N2 #8      C1 #5       3.664   -0.054    0.160   -0.215   -9.860  3.914  0.070 
 C3 #9      N1 #4       2.841    1.755    2.905   -1.150  -25.535  3.938  0.070 
 C3 #9      C1 #5       4.291   -0.056    0.024   -0.080   10.307  3.961  0.068 
 C3 #9      O1 #7       3.556   -0.054    0.140   -0.194  -17.677  3.776  0.066 
 N3 #10     CL2 #2      2.992    1.884    3.547   -1.664   10.730  3.952  0.137 
 N3 #10     CL3 #3      3.354    0.224    1.022   -0.798    9.589  3.952  0.137 
 N3 #10     N1 #4       4.141   -0.061    0.027   -0.088   23.645  3.841  0.072 
 N3 #10     C2 #6       3.660   -0.056    0.150   -0.206  -20.939  3.892  0.069 
 C4 #11     CL1 #1      4.006   -0.136    0.141   -0.277    0.079  4.017  0.136 
 C4 #11     C1 #5       3.808   -0.065    0.104   -0.169   12.419  3.938  0.068 
 C4 #11     C2 #6       2.911    1.365    2.359   -0.993   37.198  3.961  0.068 
 C4 #11     O1 #7       4.128   -0.052    0.019   -0.071  -29.043  3.747  0.067 
 C5 #12     O1 #7       3.588   -0.061    0.115   -0.177  -22.634  3.747  0.067 
 C5 #12     N2 #8       2.714    2.730    4.213   -1.483  -25.608  3.914  0.070 
 C5 #12     N3 #10      3.683   -0.062    0.128   -0.190  -17.492  3.867  0.069 
 O2 #13     CL2 #2      2.999    1.282    2.649   -1.367   16.107  3.866  0.132 
 O2 #13     CL3 #3      4.052   -0.122    0.072   -0.194   11.974  3.866  0.132 
 O2 #13     C1 #5       3.025    0.384    0.952   -0.568  -16.527  3.771  0.068 
 O2 #13     C2 #6       3.044    0.389    0.956   -0.566  -37.773  3.799  0.067 
 O2 #13     O1 #7       4.057   -0.048    0.012   -0.061   31.338  3.526  0.076 
 O2 #13     N2 #8       3.231    0.063    0.434   -0.370   33.724  3.742  0.071 
 O2 #13     C3 #9       3.080    0.315    0.839   -0.525  -24.295  3.799  0.067 
 O2 #13     N3 #10      4.087   -0.055    0.019   -0.073   24.671  3.682  0.073 
 H1 #14     C2 #6       2.578    0.838    1.342   -0.504    0.000  3.633  0.027 
 H1 #14     O1 #7       2.443    0.617    1.104   -0.487    0.000  3.280  0.036 
 H1 #14     C5 #12      3.411   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H2 #15     C2 #6       2.953    0.122    0.333   -0.211    0.000  3.633  0.027 
 H2 #15     O1 #7       3.248   -0.036    0.041   -0.077    0.000  3.280  0.036 
 H2 #15     C5 #12      2.805    0.254    0.537   -0.283    0.000  3.599  0.028 
 H2 #15     O2 #13      2.802    0.070    0.285   -0.215    0.000  3.325  0.035 
 H3 #16     C2 #6       3.283   -0.009    0.097   -0.106    0.000  3.633  0.027 
 H3 #16     C5 #12      2.699    0.438    0.800   -0.362    0.000  3.599  0.028 
 H3 #16     O2 #13      3.432   -0.034    0.023   -0.057    0.000  3.325  0.035 
 H4 #17     CL1 #1      2.297    0.039    0.217   -0.178    0.105  2.681  0.032 
 H4 #17     O1 #7       2.400   -0.019    0.024   -0.043  -21.437  2.443  0.019 
 H4 #17     N3 #10      2.573   -0.018    0.017   -0.034  -15.880  2.561  0.018 
 H4 #17     C4 #11      3.382   -0.032    0.022   -0.054   17.213  3.276  0.033 
 H5 #18     CL2 #2      3.007    0.250    0.663   -0.413    0.000  3.713  0.053 
 H5 #18     CL3 #3      2.854    0.584    1.163   -0.578    0.000  3.713  0.053 
 H5 #18     C1 #5       2.580    0.761    1.244   -0.483    0.000  3.599  0.028 
 H5 #18     C2 #6       3.320   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H5 #18     N2 #8       3.738   -0.027    0.016   -0.043    0.000  3.563  0.030 
 H5 #18     C3 #9       3.441   -0.024    0.055   -0.078    0.000  3.633  0.027 
 H5 #18     H2 #15      2.933   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H5 #18     H3 #16      2.337    0.168    0.373   -0.204    0.000  2.970  0.022 
 H6 #19     CL2 #2      2.498   -0.024    0.079   -0.103  -15.120  2.681  0.032 
 H6 #19     C3 #9       3.405   -0.031    0.022   -0.053   17.262  3.299  0.033 
 H6 #19     C4 #11      2.617    0.201    0.485   -0.284   23.941  3.276  0.033 
 H6 #19     H5 #18      2.288    0.080    0.234   -0.154    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEYLUQ

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           8
      PI PAIR ON SP2-N           9
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2        32    O3 #3        32    O4 #4        32
 O5 #5        32    N1 #6        65    N2 #7        65    N3 #8        40
 N4 #9        40    N5 #10       45    N6 #11       45    C1 #12        1
 C2 #13        1    C3 #14       64    C4 #15       64    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       O2N    O3 #3       O2N    O4 #4       O2N 
 O5 #5       O2N    N1 #6       N5A    N2 #7       N5A    N3 #8       NC=N
 N4 #9       NC=N   N5 #10      NO2    N6 #11      NO2    C1 #12      CR  
 C2 #13      CR     C3 #14      C5B    C4 #15      C5B    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1      0.242    O2 #2     -0.520    O3 #3     -0.520    O4 #4     -0.520
 O5 #5     -0.520    N1 #6     -0.410    N2 #7     -0.410    N3 #8     -0.456
 N4 #9     -0.456    N5 #10     1.044    N6 #11     1.044    C1 #12     0.369
 C2 #13     0.369    C3 #14     0.372    C4 #15     0.372    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 N4 #9      0.000    N5 #10     0.000    N6 #11     0.000    C1 #12     0.000
 C2 #13     0.000    C3 #14     0.000    C4 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -73.24187
 
 Bond Stretching          1.17293
 Angle Bending            7.31841
 Out-of-Plane Bending    -0.14795
 Stretch-Bend             0.48570
 Bond Torsion
     Rotatable Bonds      8.47975
     Ring Bonds           0.17854
     Total Torsion        8.65829
 Nonbonded
     vdW Repulsion       51.80817
     vdW Attraction     -25.25358
     Net vdW             26.55459
 Electrostatic         -117.28385
 
     RMS gradient =  2.60E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #6         59   65     0      1.385    1.388   -0.003     0.004     4.756
 O1 #1      N2 #7         59   65     0      1.385    1.388   -0.003     0.004     4.756
 O2 #2      N5 #10        32   45     0      1.235    1.233    0.002     0.004     9.420
 O3 #3      N5 #10        32   45     0      1.232    1.233   -0.001     0.001     9.420
 O4 #4      N6 #11        32   45     0      1.235    1.233    0.002     0.004     9.420
 O5 #5      N6 #11        32   45     0      1.232    1.233   -0.001     0.001     9.420
 N1 #6      C3 #14        65   64     0      1.333    1.335   -0.002     0.002     8.258
 N2 #7      C4 #15        65   64     0      1.333    1.335   -0.002     0.002     8.258
 N3 #8      N5 #10        40   45     0      1.370    1.356    0.014     0.057     4.305
 N3 #8      C1 #12        40    1     0      1.464    1.446    0.018     0.115     4.922
 N3 #8      C3 #14        40   64     0      1.370    1.351    0.019     0.168     6.644
 N4 #9      N6 #11        40   45     0      1.370    1.356    0.014     0.057     4.305
 N4 #9      C2 #13        40    1     0      1.464    1.446    0.018     0.116     4.922
 N4 #9      C4 #15        40   64     0      1.370    1.351    0.019     0.168     6.644
 C1 #12     C2 #13         1    1     0      1.541    1.508    0.033     0.317     4.258
 C1 #12     H1 #16         1    5     0      1.097    1.093    0.004     0.007     4.766
 C1 #12     H2 #17         1    5     0      1.099    1.093    0.006     0.011     4.766
 C2 #13     H3 #18         1    5     0      1.097    1.093    0.004     0.007     4.766
 C2 #13     H4 #19         1    5     0      1.099    1.093    0.006     0.011     4.766
 C3 #14     C4 #15        64   64     0      1.438    1.418    0.020     0.117     4.313

      TOTAL BOND STRAIN ENERGY =     1.1729


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   65    0     111.370    107.683      3.687      0.509      1.754
 O1   N1 #6      C3    59   65   64    0     105.737    103.452      2.285      0.201      1.788
 O1   N2 #7      C4    59   65   64    0     105.737    103.452      2.285      0.201      1.788
 N5   N3 #8      C1    45   40    1    0     117.067    112.226      4.841      0.607      1.223
 N5   N3 #8      C3    45   40   64    0     118.457    111.332      7.125      1.357      1.283
 C1   N3 #8      C3     1   40   64    0     117.544    115.483      2.061      0.098      1.064
 N6   N4 #9      C2    45   40    1    0     117.067    112.226      4.841      0.607      1.223
 N6   N4 #9      C4    45   40   64    0     118.457    111.332      7.125      1.357      1.283
 C2   N4 #9      C4     1   40   64    0     117.544    115.483      2.061      0.098      1.064
 O2   N5 #10     O3    32   45   32    0     126.036    128.036     -2.000      0.130      1.467
 O2   N5 #10     N3    32   45   40    0     116.059    116.432     -0.373      0.005      1.497
 O3   N5 #10     N3    32   45   40    0     117.751    116.432      1.319      0.057      1.497
 O4   N6 #11     O5    32   45   32    0     126.036    128.036     -2.000      0.130      1.467
 O4   N6 #11     N4    32   45   40    0     116.060    116.432     -0.372      0.005      1.497
 O5   N6 #11     N4    32   45   40    0     117.751    116.432      1.319      0.057      1.497
 N3   C1 #12     C2    40    1    1    0     110.198    108.678      1.520      0.057      1.130
 N3   C1 #12     H1    40    1    5    0     110.999    109.870      1.129      0.020      0.719
 N3   C1 #12     H2    40    1    5    0     110.043    109.870      0.173      0.000      0.719
 C2   C1 #12     H1     1    1    5    0     108.041    110.549     -2.508      0.089      0.636
 C2   C1 #12     H2     1    1    5    0     109.386    110.549     -1.163      0.019      0.636
 H1   C1 #12     H2     5    1    5    0     108.117    108.836     -0.719      0.006      0.516
 N4   C2 #13     C1    40    1    1    0     110.198    108.678      1.520      0.057      1.130
 N4   C2 #13     H3    40    1    5    0     110.999    109.870      1.129      0.020      0.719
 N4   C2 #13     H4    40    1    5    0     110.042    109.870      0.172      0.000      0.719
 C1   C2 #13     H3     1    1    5    0     108.041    110.549     -2.508      0.089      0.636
 C1   C2 #13     H4     1    1    5    0     109.386    110.549     -1.163      0.019      0.636
 H3   C2 #13     H4     5    1    5    0     108.117    108.836     -0.719      0.006      0.516
 N1   C3 #14     N3    65   64   40    0     130.626    129.125      1.501      0.047      0.958
 N1   C3 #14     C4    65   64   64    0     108.574    113.570     -4.996      0.519      0.916
 N3   C3 #14     C4    40   64   64    0     120.800    123.853     -3.053      0.194      0.928
 N2   C4 #15     N4    65   64   40    0     130.626    129.125      1.501      0.047      0.958
 N2   C4 #15     C3    65   64   64    0     108.574    113.570     -4.996      0.519      0.916
 N4   C4 #15     C3    40   64   64    0     120.800    123.853     -3.053      0.194      0.928

     TOTAL ANGLE STRAIN ENERGY =     7.3184


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   65    0     111.370      3.687     -0.003     -0.010      0.300
 N2   O1 #1      N1    65   59   65    0     111.370      3.687     -0.003     -0.010      0.300
 O1   N1 #6      C3    59   65   64    0     105.737      2.285     -0.003     -0.023      1.177
 C3   N1 #6      O1    64   65   59    0     105.737      2.285     -0.002     -0.007      0.594
 O1   N2 #7      C4    59   65   64    0     105.737      2.285     -0.003     -0.023      1.177
 C4   N2 #7      O1    64   65   59    0     105.737      2.285     -0.002     -0.007      0.594
 N5   N3 #8      C1    45   40    1    0     117.067      4.841      0.014      0.050      0.300
 C1   N3 #8      N5     1   40   45    0     117.067      4.841      0.018      0.067      0.300
 N5   N3 #8      C3    45   40   64    0     118.457      7.125      0.014      0.074      0.300
 C3   N3 #8      N5    64   40   45    0     118.457      7.125      0.019      0.103      0.300
 C1   N3 #8      C3     1   40   64    0     117.544      2.061      0.018      0.029      0.300
 C3   N3 #8      C1    64   40    1    0     117.544      2.061      0.019      0.030      0.300
 N6   N4 #9      C2    45   40    1    0     117.067      4.841      0.014      0.050      0.300
 C2   N4 #9      N6     1   40   45    0     117.067      4.841      0.018      0.067      0.300
 N6   N4 #9      C4    45   40   64    0     118.457      7.125      0.014      0.074      0.300
 C4   N4 #9      N6    64   40   45    0     118.457      7.125      0.019      0.103      0.300
 C2   N4 #9      C4     1   40   64    0     117.544      2.061      0.018      0.029      0.300
 C4   N4 #9      C2    64   40    1    0     117.544      2.061      0.019      0.030      0.300
 O2   N5 #10     O3    32   45   32    0     126.036     -2.000      0.002     -0.004      0.300
 O3   N5 #10     O2    32   45   32    0     126.036     -2.000     -0.001      0.002      0.300
 O2   N5 #10     N3    32   45   40    0     116.059     -0.373      0.002     -0.001      0.300
 N3   N5 #10     O2    40   45   32    0     116.059     -0.373      0.014     -0.004      0.300
 O3   N5 #10     N3    32   45   40    0     117.751      1.319     -0.001     -0.001      0.300
 N3   N5 #10     O3    40   45   32    0     117.751      1.319      0.014      0.014      0.300
 O4   N6 #11     O5    32   45   32    0     126.036     -2.000      0.002     -0.004      0.300
 O5   N6 #11     O4    32   45   32    0     126.036     -2.000     -0.001      0.002      0.300
 O4   N6 #11     N4    32   45   40    0     116.060     -0.372      0.002     -0.001      0.300
 N4   N6 #11     O4    40   45   32    0     116.060     -0.372      0.014     -0.004      0.300
 O5   N6 #11     N4    32   45   40    0     117.751      1.319     -0.001     -0.001      0.300
 N4   N6 #11     O5    40   45   32    0     117.751      1.319      0.014      0.014      0.300
 N3   C1 #12     C2    40    1    1    0     110.198      1.520      0.018      0.021      0.300
 C2   C1 #12     N3     1    1   40    0     110.198      1.520      0.033      0.038      0.300
 N3   C1 #12     H1    40    1    5    0     110.999      1.129      0.018      0.017      0.335
 H1   C1 #12     N3     5    1   40    0     110.999      1.129      0.004      0.000      0.023
 N3   C1 #12     H2    40    1    5    0     110.043      0.173      0.018      0.003      0.335
 H2   C1 #12     N3     5    1   40    0     110.043      0.173      0.006      0.000      0.023
 C2   C1 #12     H1     1    1    5    0     108.041     -2.508      0.033     -0.048      0.227
 H1   C1 #12     C2     5    1    1    0     108.041     -2.508      0.004     -0.002      0.070
 C2   C1 #12     H2     1    1    5    0     109.386     -1.163      0.033     -0.022      0.227
 H2   C1 #12     C2     5    1    1    0     109.386     -1.163      0.006     -0.001      0.070
 H1   C1 #12     H2     5    1    5    0     108.117     -0.719      0.004     -0.001      0.115
 H2   C1 #12     H1     5    1    5    0     108.117     -0.719      0.006     -0.001      0.115
 N4   C2 #13     C1    40    1    1    0     110.198      1.520      0.018      0.021      0.300
 C1   C2 #13     N4     1    1   40    0     110.198      1.520      0.033      0.038      0.300
 N4   C2 #13     H3    40    1    5    0     110.999      1.129      0.018      0.017      0.335
 H3   C2 #13     N4     5    1   40    0     110.999      1.129      0.004      0.000      0.023
 N4   C2 #13     H4    40    1    5    0     110.042      0.172      0.018      0.003      0.335
 H4   C2 #13     N4     5    1   40    0     110.042      0.172      0.006      0.000      0.023
 C1   C2 #13     H3     1    1    5    0     108.041     -2.508      0.033     -0.048      0.227
 H3   C2 #13     C1     5    1    1    0     108.041     -2.508      0.004     -0.002      0.070
 C1   C2 #13     H4     1    1    5    0     109.386     -1.163      0.033     -0.022      0.227
 H4   C2 #13     C1     5    1    1    0     109.386     -1.163      0.006     -0.001      0.070
 H3   C2 #13     H4     5    1    5    0     108.117     -0.719      0.004     -0.001      0.115
 H4   C2 #13     H3     5    1    5    0     108.117     -0.719      0.006     -0.001      0.115
 N1   C3 #14     N3    65   64   40    0     130.626      1.501     -0.002     -0.002      0.300
 N3   C3 #14     N1    40   64   65    0     130.626      1.501      0.019      0.022      0.300
 N1   C3 #14     C4    65   64   64    0     108.574     -4.996     -0.002      0.010      0.403
 C4   C3 #14     N1    64   64   65    0     108.574     -4.996      0.020     -0.020      0.079
 N3   C3 #14     C4    40   64   64    0     120.800     -3.053      0.019     -0.044      0.300
 C4   C3 #14     N3    64   64   40    0     120.800     -3.053      0.020     -0.046      0.300
 N2   C4 #15     N4    65   64   40    0     130.626      1.501     -0.002     -0.002      0.300
 N4   C4 #15     N2    40   64   65    0     130.626      1.501      0.019      0.022      0.300
 N2   C4 #15     C3    65   64   64    0     108.574     -4.996     -0.002      0.010      0.403
 C3   C4 #15     N2    64   64   65    0     108.574     -4.996      0.020     -0.020      0.079
 N4   C4 #15     C3    40   64   64    0     120.800     -3.053      0.019     -0.044      0.300
 C3   C4 #15     N4    64   64   40    0     120.800     -3.053      0.020     -0.046      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4857


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N5   N3   C1   C3 #14        45 40  1 64        25.923      -0.074     -0.005
 N5   N3   C3   C1 #12        45 40 64  1       -26.282      -0.076     -0.005
 C1   N3   C3   N5 #10         1 40 64 45        26.043      -0.074     -0.005
 N6   N4   C2   C4 #15        45 40  1 64        25.923      -0.074     -0.005
 N6   N4   C4   C2 #13        45 40 64  1       -26.282      -0.076     -0.005
 C2   N4   C4   N6 #11         1 40 64 45        26.043      -0.074     -0.005
 O2   N5   O3   N3 #8         32 45 32 40         4.148       0.057      0.150
 O2   N5   N3   O3 #3         32 45 40 32        -3.733       0.046      0.150
 O3   N5   N3   O2 #2         32 45 40 32         3.790       0.047      0.150
 O4   N6   O5   N4 #9         32 45 32 40         4.148       0.057      0.150
 O4   N6   N4   O5 #5         32 45 40 32        -3.733       0.046      0.150
 O5   N6   N4   O4 #4         32 45 40 32         3.790       0.047      0.150
 N1   C3   N3   C4 #15        65 64 40 64        -0.218       0.000      0.040
 N1   C3   C4   N3 #8         65 64 64 40         0.175       0.000      0.040
 N3   C3   C4   N1 #6         40 64 64 65        -0.193       0.000      0.040
 N2   C4   N4   C3 #14        65 64 40 64        -0.218       0.000      0.040
 N2   C4   C3   N4 #9         65 64 64 40         0.175       0.000      0.040
 N4   C4   C3   N2 #7         40 64 64 65        -0.193       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1479


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #6      C3 #14     N3       59  65  64  40     0    -179.047     0.002   0.000   7.000   0.000
 O1   N1 #6      C3 #14     C4       59  65  64  64     0       0.723     0.001   0.000   7.000   0.000
 O1   N2 #7      C4 #15     N4       59  65  64  40     0    -179.048     0.002   0.000   7.000   0.000
 O1   N2 #7      C4 #15     C3       59  65  64  64     0       0.722     0.001   0.000   7.000   0.000
 O2   N5 #10     N3 #8      C1       32  45  40   1     0      13.797     0.205   0.000   3.600   0.000
 O2   N5 #10     N3 #8      C3       32  45  40  64     0    -136.385     1.713   0.000   3.600   0.000
 O3   N5 #10     N3 #8      C1       32  45  40   1     0    -161.984     0.344   0.000   3.600   0.000
 O3   N5 #10     N3 #8      C3       32  45  40  64     0      47.834     1.978   0.000   3.600   0.000
 O4   N6 #11     N4 #9      C2       32  45  40   1     0      13.797     0.205   0.000   3.600   0.000
 O4   N6 #11     N4 #9      C4       32  45  40  64     0    -136.386     1.713   0.000   3.600   0.000
 O5   N6 #11     N4 #9      C2       32  45  40   1     0    -161.984     0.344   0.000   3.600   0.000
 O5   N6 #11     N4 #9      C4       32  45  40  64     0      47.834     1.978   0.000   3.600   0.000
 N1   O1 #1      N2 #7      C4       65  59  65  64     0      -0.291     0.000   0.000   7.000   0.000
 N1   C3 #14     N3 #8      N5       65  64  40  45     0     -14.121     0.214   0.000   3.600   0.000
 N1   C3 #14     N3 #8      C1       65  64  40   1     0    -164.162     0.268   0.000   3.600   0.000
 N1   C3 #14     C4 #15     N2       65  64  64  65     0      -0.942     0.002   0.000   7.000   0.000
 N1   C3 #14     C4 #15     N4       65  64  64  40     0     178.855     0.003   0.000   7.000   0.000
 N2   O1 #1      N1 #6      C3       65  59  65  64     0      -0.292     0.000   0.000   7.000   0.000
 N2   C4 #15     N4 #9      N6       65  64  40  45     0     -14.121     0.214   0.000   3.600   0.000
 N2   C4 #15     N4 #9      C2       65  64  40   1     0    -164.162     0.268   0.000   3.600   0.000
 N2   C4 #15     C3 #14     N3       65  64  64  40     0     178.855     0.003   0.000   7.000   0.000
 N3   C1 #12     C2 #13     N4       40   1   1  40     0      53.990     0.007   0.000   0.000   0.300
 N3   C1 #12     C2 #13     H3       40   1   1   5     0     175.416     0.004   0.000   0.000   0.300
 N3   C1 #12     C2 #13     H4       40   1   1   5     0     -67.113     0.010   0.000   0.000   0.300
 N3   C3 #14     C4 #15     N4       40  64  64  40     0      -1.349     0.004   0.000   7.000   0.000
 N4   C2 #13     C1 #12     H1       40   1   1   5     0     175.416     0.004   0.000   0.000   0.300
 N4   C2 #13     C1 #12     H2       40   1   1   5     0     -67.113     0.010   0.000   0.000   0.300
 N5   N3 #8      C1 #12     C2       45  40   1   1     0     167.449     0.026   0.000   0.000   0.250
 N5   N3 #8      C1 #12     H1       45  40   1   5     0      47.800     0.025   0.000   0.000   0.250
 N5   N3 #8      C1 #12     H2       45  40   1   5     0     -71.841     0.023   0.000   0.000   0.250
 N5   N3 #8      C3 #14     C4       45  40  64  64     0     166.133     0.207   0.000   3.600   0.000
 N6   N4 #9      C2 #13     C1       45  40   1   1     0     167.449     0.026   0.000   0.000   0.250
 N6   N4 #9      C2 #13     H3       45  40   1   5     0      47.801     0.025   0.000   0.000   0.250
 N6   N4 #9      C2 #13     H4       45  40   1   5     0     -71.842     0.023   0.000   0.000   0.250
 N6   N4 #9      C4 #15     C3       45  40  64  64     0     166.133     0.207   0.000   3.600   0.000
 C1   N3 #8      C3 #14     C4        1  40  64  64     0      16.092     0.277   0.000   3.600   0.000
 C1   C2 #13     N4 #9      C4        1   1  40  64     0     -42.092     0.051   0.000   0.000   0.250
 C2   N4 #9      C4 #15     C3        1  40  64  64     0      16.092     0.277   0.000   3.600   0.000
 C2   C1 #12     N3 #8      C3        1   1  40  64     0     -42.092     0.051   0.000   0.000   0.250
 C3   N3 #8      C1 #12     H1       64  40   1   5     0    -161.741     0.053   0.000   0.000   0.250
 C3   N3 #8      C1 #12     H2       64  40   1   5     0      78.618     0.055   0.000   0.000   0.250
 C4   N4 #9      C2 #13     H3       64  40   1   5     0    -161.740     0.053   0.000   0.000   0.250
 C4   N4 #9      C2 #13     H4       64  40   1   5     0      78.617     0.055   0.000   0.000   0.250
 H1   C1 #12     C2 #13     H3        5   1   1   5     0     -63.158    -0.895   0.284  -1.386   0.314
 H1   C1 #12     C2 #13     H4        5   1   1   5     0      54.313    -0.683   0.284  -1.386   0.314
 H2   C1 #12     C2 #13     H3        5   1   1   5     0      54.313    -0.683   0.284  -1.386   0.314
 H2   C1 #12     C2 #13     H4        5   1   1   5     0     171.784    -0.013   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     8.6583


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -82.250    26.555    51.808   -25.254  -117.284     8.480

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      O2 #2       3.999   -0.064    0.033   -0.097   17.472  3.767  0.072 
 N1 #6      O3 #3       2.798    1.275    2.265   -0.990   24.844  3.767  0.072 
 N2 #7      O4 #4       3.999   -0.064    0.033   -0.097   17.472  3.767  0.072 
 N2 #7      O5 #5       2.798    1.275    2.265   -0.990   24.844  3.767  0.072 
 N3 #8      O1 #1       3.520   -0.060    0.139   -0.199   -7.693  3.717  0.070 
 N3 #8      N2 #7       3.540   -0.032    0.235   -0.267   12.965  3.890  0.072 
 N4 #9      O1 #1       3.520   -0.060    0.139   -0.199   -7.693  3.717  0.070 
 N4 #9      N1 #6       3.540   -0.032    0.235   -0.267   12.965  3.890  0.072 
 N4 #9      N3 #8       2.841    1.571    2.672   -1.101   17.921  3.890  0.072 
 N5 #10     O1 #1       4.224   -0.050    0.017   -0.068   19.615  3.805  0.067 
 N5 #10     N1 #6       2.910    1.459    2.516   -1.057  -35.991  3.962  0.072 
 N5 #10     N2 #7       4.593   -0.044    0.010   -0.054  -30.590  3.962  0.072 
 N5 #10     N4 #9       4.188   -0.065    0.035   -0.100  -37.314  3.962  0.072 
 N6 #11     O1 #1       4.224   -0.050    0.017   -0.068   19.615  3.805  0.067 
 N6 #11     N1 #6       4.593   -0.044    0.010   -0.054  -30.590  3.962  0.072 
 N6 #11     N2 #7       2.910    1.459    2.516   -1.057  -35.991  3.962  0.072 
 N6 #11     N3 #8       4.188   -0.065    0.035   -0.100  -37.314  3.962  0.072 
 C1 #12     O2 #2       2.602    3.035    4.610   -1.575  -18.023  3.795  0.069 
 C1 #12     O3 #3       3.522   -0.048    0.176   -0.225  -13.383  3.795  0.069 
 C1 #12     O4 #4       4.120   -0.057    0.024   -0.081  -15.286  3.795  0.069 
 C1 #12     N1 #6       3.706   -0.060    0.139   -0.200  -10.027  3.914  0.070 
 C1 #12     N2 #7       4.115   -0.064    0.037   -0.101  -12.057  3.914  0.070 
 C1 #12     N6 #11      3.727   -0.054    0.162   -0.216   25.412  3.984  0.070 
 C2 #13     O2 #2       4.120   -0.057    0.024   -0.081  -15.286  3.795  0.069 
 C2 #13     O4 #4       2.602    3.035    4.610   -1.575  -18.023  3.795  0.069 
 C2 #13     O5 #5       3.522   -0.048    0.176   -0.225  -13.383  3.795  0.069 
 C2 #13     N1 #6       4.115   -0.064    0.037   -0.101  -12.057  3.914  0.070 
 C2 #13     N2 #7       3.706   -0.060    0.139   -0.200  -10.027  3.914  0.070 
 C2 #13     N5 #10      3.727   -0.054    0.162   -0.216   25.412  3.984  0.070 
 C3 #14     O2 #2       3.347    0.115    0.496   -0.381  -14.176  3.955  0.064 
 C3 #14     O3 #3       2.760    2.355    3.668   -1.313  -17.136  3.955  0.064 
 C3 #14     O4 #4       4.509   -0.043    0.012   -0.054  -14.084  3.955  0.064 
 C3 #14     O5 #5       4.187   -0.058    0.031   -0.089  -15.153  3.955  0.064 
 C3 #14     N6 #11      3.671   -0.005    0.286   -0.291   25.981  4.115  0.069 
 C3 #14     C2 #13      2.807    2.794    4.269   -1.475   11.964  4.075  0.067 
 C4 #15     O2 #2       4.509   -0.043    0.012   -0.054  -14.084  3.955  0.064 
 C4 #15     O3 #3       4.187   -0.058    0.031   -0.089  -15.153  3.955  0.064 
 C4 #15     O4 #4       3.347    0.115    0.496   -0.381  -14.176  3.955  0.064 
 C4 #15     O5 #5       2.760    2.355    3.668   -1.313  -17.137  3.955  0.064 
 C4 #15     N5 #10      3.671   -0.005    0.286   -0.291   25.981  4.115  0.069 
 C4 #15     C1 #12      2.807    2.794    4.269   -1.475   11.964  4.075  0.067 
 H1 #16     O2 #2       2.538    0.505    0.935   -0.431    0.000  3.368  0.034 
 H1 #16     N4 #9       3.396   -0.027    0.055   -0.081    0.000  3.563  0.030 
 H1 #16     N5 #10      2.648    0.690    1.145   -0.455    0.000  3.667  0.028 
 H1 #16     C3 #14      3.331    0.008    0.123   -0.114    0.000  3.793  0.025 
 H1 #16     C4 #15      3.828   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H2 #17     O2 #2       2.661    0.251    0.569   -0.317    0.000  3.368  0.034 
 H2 #17     N4 #9       2.770    0.281    0.585   -0.304    0.000  3.563  0.030 
 H2 #17     N5 #10      2.800    0.339    0.657   -0.318    0.000  3.667  0.028 
 H2 #17     C3 #14      2.858    0.360    0.667   -0.307    0.000  3.793  0.025 
 H2 #17     C4 #15      3.136    0.077    0.246   -0.169    0.000  3.793  0.025 
 H3 #18     O4 #4       2.538    0.504    0.935   -0.431    0.000  3.368  0.034 
 H3 #18     N3 #8       3.396   -0.027    0.055   -0.081    0.000  3.563  0.030 
 H3 #18     N6 #11      2.648    0.690    1.145   -0.455    0.000  3.667  0.028 
 H3 #18     C3 #14      3.828   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H3 #18     C4 #15      3.331    0.008    0.123   -0.114    0.000  3.793  0.025 
 H3 #18     H1 #16      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H3 #18     H2 #17      2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H4 #19     O4 #4       2.661    0.251    0.569   -0.317    0.000  3.368  0.034 
 H4 #19     N3 #8       2.770    0.281    0.585   -0.304    0.000  3.563  0.030 
 H4 #19     N6 #11      2.800    0.339    0.657   -0.318    0.000  3.667  0.028 
 H4 #19     C3 #14      3.136    0.077    0.246   -0.169    0.000  3.793  0.025 
 H4 #19     C4 #15      2.858    0.360    0.667   -0.307    0.000  3.793  0.025 
 H4 #19     H1 #16      2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H4 #19     H2 #17      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEZPOP
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    O1 #2        35    N1 #3        10    C1 #4         3
 H1 #5        28    N1B #6       10    C1B #7        3    H1B #8       28
 S1B #9       16    O1B #10      35
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    O1 #2       OM2    N1 #3       NC=S   C1 #4       C=SN
 H1 #5       HNCS   N1B #6      NC=S   C1B #7      C=SN   H1B #8      HNCS
 S1B #9      S=C    O1B #10     OM2 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    O1 #2     -0.861    N1 #3     -0.430    C1 #4      0.301
 H1 #5      0.370    N1B #6    -0.430    C1B #7     0.301    H1B #8     0.370
 S1B #9    -0.380    O1B #10   -0.861
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2     -1.000    N1 #3      0.000    C1 #4      0.000
 H1 #5      0.000    N1B #6     0.000    C1B #7     0.000    H1B #8     0.000
 S1B #9     0.000    O1B #10   -1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.20616
 
 Bond Stretching          0.99547
 Angle Bending            7.01508
 Out-of-Plane Bending    -0.40622
 Stretch-Bend            -0.98624
 Bond Torsion
     Rotatable Bonds      0.83681
     Ring Bonds           0.00000
     Total Torsion        0.83681
 Nonbonded
     vdW Repulsion       14.67570
     vdW Attraction      -6.85287
     Net vdW              7.82283
 Electrostatic          -14.07156
 
     RMS gradient =  7.39E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         16    3     0      1.693    1.665    0.028     0.255     4.735
 O1 #2      C1 #4         35    3     0      1.247    1.237    0.010     0.074    11.012
 N1 #3      C1 #4         10    3     0      1.385    1.369    0.016     0.101     5.829
 N1 #3      H1 #5         10   28     0      1.014    1.015   -0.001     0.000     6.663
 N1 #3      N1B #6        10   10     0      1.396    1.374    0.022     0.136     3.977
 N1B #6     C1B #7        10    3     0      1.385    1.369    0.016     0.101     5.829
 N1B #6     H1B #8        10   28     0      1.014    1.015   -0.001     0.000     6.663
 C1B #7     S1B #9         3   16     0      1.693    1.665    0.028     0.255     4.735
 C1B #7     O1B #10        3   35     0      1.247    1.237    0.010     0.074    11.012

      TOTAL BOND STRAIN ENERGY =     0.9955


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      H1     3   10   28    0     123.069    120.277      2.792      0.096      0.575
 C1   N1 #3      N1B    3   10   10    0     121.637    115.377      6.260      0.973      1.184
 H1   N1 #3      N1B   28   10   10    0     113.730    114.715     -0.985      0.016      0.735
 S1   C1 #4      O1    16    3   35    0     123.345    130.230     -6.885      1.122      1.030
 S1   C1 #4      N1    16    3   10    0     115.955    123.150     -7.195      1.198      1.005
 O1   C1 #4      N1    35    3   10    0     120.699    122.649     -1.950      0.103      1.223
 N1   N1B #6     C1B   10   10    3    0     121.637    115.377      6.260      0.973      1.184
 N1   N1B #6     H1B   10   10   28    0     113.731    114.715     -0.984      0.016      0.735
 C1B  N1B #6     H1B    3   10   28    0     123.068    120.277      2.791      0.096      0.575
 N1B  C1B #7     S1B   10    3   16    0     115.955    123.150     -7.195      1.198      1.005
 N1B  C1B #7     O1B   10    3   35    0     120.699    122.649     -1.950      0.103      1.223
 S1B  C1B #7     O1B   16    3   35    0     123.345    130.230     -6.885      1.122      1.030

     TOTAL ANGLE STRAIN ENERGY =     7.0151


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      H1     3   10   28    0     123.069      2.792      0.016      0.015      0.137
 H1   N1 #3      C1    28   10    3    0     123.069      2.792     -0.001      0.000      0.066
 C1   N1 #3      N1B    3   10   10    0     121.637      6.260      0.016      0.074      0.300
 N1B  N1 #3      C1    10   10    3    0     121.637      6.260      0.022      0.105      0.300
 H1   N1 #3      N1B   28   10   10    0     113.730     -0.985     -0.001      0.000      0.100
 N1B  N1 #3      H1    10   10   28    0     113.730     -0.985      0.022     -0.017      0.300
 S1   C1 #4      O1    16    3   35    0     123.345     -6.885      0.028     -0.243      0.500
 O1   C1 #4      S1    35    3   16    0     123.345     -6.885      0.010     -0.050      0.300
 S1   C1 #4      N1    16    3   10    0     115.955     -7.195      0.028     -0.254      0.500
 N1   C1 #4      S1    10    3   16    0     115.955     -7.195      0.016     -0.085      0.300
 O1   C1 #4      N1    35    3   10    0     120.699     -1.950      0.010     -0.014      0.300
 N1   C1 #4      O1    10    3   35    0     120.699     -1.950      0.016     -0.023      0.300
 N1   N1B #6     C1B   10   10    3    0     121.637      6.260      0.022      0.105      0.300
 C1B  N1B #6     N1     3   10   10    0     121.637      6.260      0.016      0.074      0.300
 N1   N1B #6     H1B   10   10   28    0     113.731     -0.984      0.022     -0.017      0.300
 H1B  N1B #6     N1    28   10   10    0     113.731     -0.984     -0.001      0.000      0.100
 C1B  N1B #6     H1B    3   10   28    0     123.068      2.791      0.016      0.015      0.137
 H1B  N1B #6     C1B   28   10    3    0     123.068      2.791     -0.001      0.000      0.066
 N1B  C1B #7     S1B   10    3   16    0     115.955     -7.195      0.016     -0.085      0.300
 S1B  C1B #7     N1B   16    3   10    0     115.955     -7.195      0.028     -0.254      0.500
 N1B  C1B #7     O1B   10    3   35    0     120.699     -1.950      0.016     -0.023      0.300
 O1B  C1B #7     N1B   35    3   10    0     120.699     -1.950      0.010     -0.014      0.300
 S1B  C1B #7     O1B   16    3   35    0     123.345     -6.885      0.028     -0.243      0.500
 O1B  C1B #7     S1B   35    3   16    0     123.345     -6.885      0.010     -0.050      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9862


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H1   N1B #6         3 10 28 10       -12.868      -0.073     -0.020
 C1   N1   N1B  H1 #5          3 10 10 28        12.663      -0.070     -0.020
 H1   N1   N1B  C1 #4         28 10 10  3       -11.763      -0.061     -0.020
 S1   C1   O1   N1 #3         16  3 35 10        -0.239       0.000      0.130
 S1   C1   N1   O1 #2         16  3 10 35         0.222       0.000      0.130
 O1   C1   N1   S1 #1         35  3 10 16        -0.232       0.000      0.130
 N1   N1B  C1B  H1B #8        10 10  3 28       -12.662      -0.070     -0.020
 N1   N1B  H1B  C1B #7        10 10 28  3        11.763      -0.061     -0.020
 C1B  N1B  H1B  N1 #3          3 10 28 10       -12.868      -0.073     -0.020
 N1B  C1B  S1B  O1B #10       10  3 16 35        -0.222       0.000      0.130
 N1B  C1B  O1B  S1B #9        10  3 35 16         0.232       0.000      0.130
 S1B  C1B  O1B  N1B #6        16  3 35 10        -0.239       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4062


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      N1 #3      H1       16   3  10  28     0       7.452     0.101   0.000   6.000   0.000
 S1   C1 #4      N1 #3      N1B      16   3  10  10     0     172.288     0.108   0.000   6.000   0.000
 O1   C1 #4      N1 #3      H1       35   3  10  28     0    -172.806     0.094   0.000   6.000   0.000
 O1   C1 #4      N1 #3      N1B      35   3  10  10     0      -7.970     0.115   0.000   6.000   0.000
 N1   N1B #6     C1B #7     S1B      10  10   3  16     0     172.288     0.108   0.000   6.000   0.000
 N1   N1B #6     C1B #7     O1B      10  10   3  35     0      -7.970     0.115   0.000   6.000   0.000
 C1   N1 #3      N1B #6     C1B       3  10  10   3     0    -165.014     0.000   0.000   0.000   0.000
 C1   N1 #3      N1B #6     H1B       3  10  10  28     0       1.131     0.000   0.000   0.000   0.000
 H1   N1 #3      N1B #6     C1B      28  10  10   3     0       1.131     0.000   0.000   0.000   0.000
 H1   N1 #3      N1B #6     H1B      28  10  10  28     0     167.277     0.000   0.000   0.000   0.000
 H1B  N1B #6     C1B #7     S1B      28  10   3  16     0       7.452     0.101   0.000   6.000   0.000
 H1B  N1B #6     C1B #7     O1B      28  10   3  35     0    -172.806     0.094   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.8368


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -5.412     7.823    14.676    -6.853   -14.072     0.837

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #5      S1 #1       2.766   -0.025    0.053   -0.078  -12.434  2.912  0.028 
 N1B #6     S1 #1       3.935   -0.038    0.425   -0.462   10.211  4.358  0.119 
 N1B #6     O1 #2       2.761    3.950    5.827   -1.877   32.807  4.122  0.071 
 C1B #7     S1 #1       5.011   -0.079    0.021   -0.100   -7.504  4.387  0.120 
 C1B #7     O1 #2       4.132   -0.070    0.076   -0.146  -20.579  4.159  0.070 
 C1B #7     C1 #4       3.685   -0.045    0.180   -0.225    6.041  3.984  0.068 
 C1B #7     H1 #5       2.543    0.349    0.703   -0.354   10.696  3.299  0.033 
 H1B #8     O1 #2       2.384    0.016    0.103   -0.087  -43.465  2.768  0.016 
 H1B #8     C1 #4       2.543    0.349    0.703   -0.354   10.696  3.299  0.033 
 S1B #9     O1 #2       5.127   -0.092    0.025   -0.117   20.986  4.503  0.138 
 S1B #9     N1 #3       3.935   -0.038    0.425   -0.462   10.211  4.358  0.119 
 S1B #9     C1 #4       5.011   -0.079    0.021   -0.100   -7.504  4.387  0.120 
 S1B #9     H1B #8      2.766   -0.025    0.053   -0.078  -12.434  2.912  0.028 
 O1B #10    S1 #1       5.127   -0.092    0.025   -0.117   20.986  4.503  0.138 
 O1B #10    O1 #2       4.865   -0.053    0.015   -0.068   50.082  4.305  0.076 
 O1B #10    N1 #3       2.761    3.950    5.827   -1.877   32.807  4.122  0.071 
 O1B #10    C1 #4       4.132   -0.070    0.076   -0.146  -20.579  4.159  0.070 
 O1B #10    H1 #5       2.384    0.016    0.103   -0.087  -43.466  2.768  0.016 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FEZRUX

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N           5
 SUBRING  1 has  8 PI electrons
      PI PAIR ON SP2-N           2
 SUBRING  2 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    N1 #2        10    N2 #3        40    N3 #4         9
 N4 #5        40    N5 #6         9    C1 #7         1    C2 #8         3
 C3 #9         3    C4 #10        3    C5 #11        2    C6 #12        2
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17      37    C12 #18      37    H1 #19       28    H2 #20       28
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   N1 #2       NC=O   N2 #3       NC=N   N3 #4       N=C 
 N4 #5       NC=N   N5 #6       N=C    C1 #7       CR     C2 #8       C=N 
 C3 #9       CGD    C4 #10      C=ON   C5 #11      C=C    C6 #12      C=C 
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CB     C12 #18     CB     H1 #19      HNCN   H2 #20      HNCN
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    N1 #2     -0.100    N2 #3     -0.470    N3 #4     -0.492
 N4 #5     -0.408    N5 #6     -0.621    C1 #7      0.061    C2 #8      0.439
 C3 #9      0.560    C4 #10     0.616    C5 #11    -0.136    C6 #12     0.143
 C7 #13     0.028    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 C11 #17   -0.150    C12 #18   -0.150    H1 #19     0.400    H2 #20     0.400
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.150
 H7 #25     0.150    H8 #26     0.150    H9 #27     0.150    H10 #28    0.150
 H11 #29    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 N4 #5      0.000    N5 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    C12 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.90989
 
 Bond Stretching          2.74161
 Angle Bending            8.97858
 Out-of-Plane Bending    -0.36751
 Stretch-Bend             0.50182
 Bond Torsion
     Rotatable Bonds      6.08128
     Ring Bonds           3.84327
     Total Torsion        9.92456
 Nonbonded
     vdW Repulsion       68.42647
     vdW Attraction     -32.00917
     Net vdW             36.41730
 Electrostatic          -18.28647
 
     RMS gradient =  3.02E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C4 #10         7    3     0      1.229    1.222    0.007     0.046    12.950
 N1 #2      N2 #3         10   40     0      1.406    1.382    0.024     0.146     3.841
 N1 #2      C3 #9         10    3     0      1.383    1.369    0.014     0.081     5.829
 N1 #2      C4 #10        10    3     0      1.374    1.369    0.005     0.009     5.829
 N2 #3      C2 #8         40    3     0      1.381    1.370    0.011     0.054     6.110
 N2 #3      H1 #19        40   28     0      1.018    1.018    0.000     0.000     6.576
 N3 #4      N4 #5          9   40     0      1.369    1.352    0.017     0.088     4.382
 N3 #4      C2 #8          9    3     0      1.304    1.290    0.014     0.140    10.077
 N4 #5      C3 #9         40    3     0      1.376    1.370    0.006     0.014     6.110
 N4 #5      H2 #20        40   28     0      1.016    1.018   -0.002     0.002     6.576
 N5 #6      C3 #9          9    3     0      1.300    1.290    0.010     0.074    10.077
 N5 #6      C6 #12         9    2     1      1.378    1.360    0.018     0.145     6.385
 C1 #7      C2 #8          1    3     0      1.510    1.492    0.018     0.095     4.190
 C1 #7      H3 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #7      H4 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #7      H5 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     C5 #11         3    2     1      1.470    1.468    0.002     0.002     4.565
 C5 #11     C6 #12         2    2     0      1.342    1.333    0.009     0.056     9.505
 C5 #11     H6 #24         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C6 #12     C7 #13         2   37     1      1.483    1.449    0.034     0.397     5.007
 C7 #13     C8 #14        37   37     0      1.403    1.374    0.029     0.325     5.573
 C7 #13     C12 #18       37   37     0      1.404    1.374    0.030     0.344     5.573
 C8 #14     C9 #15        37   37     0      1.397    1.374    0.023     0.204     5.573
 C8 #14     H7 #25        37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #15     C10 #16       37   37     0      1.393    1.374    0.019     0.138     5.573
 C9 #15     H8 #26        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #16    C11 #17       37   37     0      1.393    1.374    0.019     0.142     5.573
 C10 #16    H9 #27        37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #17    C12 #18       37   37     0      1.398    1.374    0.024     0.217     5.573
 C11 #17    H10 #28       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #18    H11 #29       37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     2.7416


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C3    40   10    3    0     118.836    113.680      5.156      0.683      1.216
 N2   N1 #2      C4    40   10    3    0     117.759    113.680      4.079      0.431      1.216
 C3   N1 #2      C4     3   10    3    0     123.379    120.274      3.105      0.147      0.709
 N1   N2 #3      C2    10   40    3    0     116.369    111.261      5.108      0.700      1.269
 N1   N2 #3      H1    10   40   28    0     113.854    109.725      4.129      0.290      0.799
 C2   N2 #3      H1     3   40   28    0     119.838    114.808      5.030      0.375      0.700
 N4   N3 #4      C2    40    9    3    0     114.183    109.440      4.743      0.651      1.365
 N3   N4 #5      C3     9   40    3    0     125.176    119.822      5.354      0.669      1.106
 N3   N4 #5      H2     9   40   28    0     117.723    112.549      5.174      0.438      0.774
 C3   N4 #5      H2     3   40   28    0     115.266    114.808      0.458      0.003      0.700
 C3   N5 #6      C6     3    9    2    1     117.931    109.856      8.075      1.675      1.242
 C2   C1 #7      H3     3    1    5    0     110.843    108.385      2.458      0.085      0.650
 C2   C1 #7      H4     3    1    5    0     109.476    108.385      1.091      0.017      0.650
 C2   C1 #7      H5     3    1    5    0     109.226    108.385      0.841      0.010      0.650
 H3   C1 #7      H4     5    1    5    0     109.107    108.836      0.271      0.001      0.516
 H3   C1 #7      H5     5    1    5    0     109.112    108.836      0.276      0.001      0.516
 H4   C1 #7      H5     5    1    5    0     109.050    108.836      0.214      0.001      0.516
 N2   C2 #8      N3    40    3    9    0     125.999    128.078     -2.079      0.081      0.844
 N2   C2 #8      C1    40    3    1    0     116.562    118.457     -1.895      0.078      0.979
 N3   C2 #8      C1     9    3    1    0     117.439    119.788     -2.349      0.120      0.978
 N1   C3 #9      N4    10    3   40    0     116.678    119.697     -3.019      0.223      1.093
 N1   C3 #9      N5    10    3    9    0     121.782    120.697      1.085      0.028      1.105
 N4   C3 #9      N5    40    3    9    0     121.533    128.078     -6.545      0.829      0.844
 O1   C4 #10     N1     7    3   10    0     124.827    127.152     -2.325      0.109      0.907
 O1   C4 #10     C5     7    3    2    1     121.064    122.623     -1.559      0.050      0.936
 N1   C4 #10     C5    10    3    2    1     114.106    111.721      2.385      0.128      1.042
 C4   C5 #11     C6     3    2    2    1     118.572    111.297      7.275      0.600      0.545
 C4   C5 #11     H6     3    2    5    1     116.896    117.291     -0.395      0.002      0.487
 C6   C5 #11     H6     2    2    5    0     124.526    121.004      3.522      0.142      0.535
 N5   C6 #12     C5     9    2    2    1     124.207    123.536      0.671      0.009      0.960
 N5   C6 #12     C7     9    2   37    2     116.946    119.536     -2.590      0.147      0.981
 C5   C6 #12     C7     2    2   37    1     118.831    117.508      1.323      0.023      0.598
 C6   C7 #13     C8     2   37   37    1     119.633    119.695     -0.062      0.000      0.712
 C6   C7 #13     C12    2   37   37    1     121.924    119.695      2.229      0.076      0.712
 C8   C7 #13     C12   37   37   37    0     118.429    119.977     -1.548      0.036      0.669
 C7   C8 #14     C9    37   37   37    0     120.845    119.977      0.868      0.011      0.669
 C7   C8 #14     H7    37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C9   C8 #14     H7    37   37    5    0     119.155    120.571     -1.416      0.025      0.563
 C8   C9 #15     C10   37   37   37    0     120.016    119.977      0.039      0.000      0.669
 C8   C9 #15     H8    37   37    5    0     119.868    120.571     -0.703      0.006      0.563
 C10  C9 #15     H8    37   37    5    0     120.115    120.571     -0.456      0.003      0.563
 C9   C10 #16    C11   37   37   37    0     119.902    119.977     -0.075      0.000      0.669
 C9   C10 #16    H9    37   37    5    0     120.018    120.571     -0.553      0.004      0.563
 C11  C10 #16    H9    37   37    5    0     120.078    120.571     -0.493      0.003      0.563
 C10  C11 #17    C12   37   37   37    0     120.093    119.977      0.116      0.000      0.669
 C10  C11 #17    H10   37   37    5    0     119.948    120.571     -0.623      0.005      0.563
 C12  C11 #17    H10   37   37    5    0     119.958    120.571     -0.613      0.005      0.563
 C7   C12 #18    C11   37   37   37    0     120.705    119.977      0.728      0.008      0.669
 C7   C12 #18    H11   37   37    5    0     120.683    120.571      0.112      0.000      0.563
 C11  C12 #18    H11   37   37    5    0     118.605    120.571     -1.966      0.048      0.563

     TOTAL ANGLE STRAIN ENERGY =     8.9786


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C3    40   10    3    0     118.836      5.156      0.024      0.092      0.300
 C3   N1 #2      N2     3   10   40    0     118.836      5.156      0.014      0.055      0.300
 N2   N1 #2      C4    40   10    3    0     117.759      4.079      0.024      0.072      0.300
 C4   N1 #2      N2     3   10   40    0     117.759      4.079      0.005      0.015      0.300
 C3   N1 #2      C4     3   10    3    0     123.379      3.105      0.014     -0.024     -0.219
 C4   N1 #2      C3     3   10    3    0     123.379      3.105      0.005     -0.008     -0.219
 N1   N2 #3      C2    10   40    3    0     116.369      5.108      0.024      0.091      0.300
 C2   N2 #3      N1     3   40   10    0     116.369      5.108      0.011      0.043      0.300
 N1   N2 #3      H1    10   40   28    0     113.854      4.129      0.024      0.073      0.300
 H1   N2 #3      N1    28   40   10    0     113.854      4.129      0.000      0.000      0.100
 C2   N2 #3      H1     3   40   28    0     119.838      5.030      0.011      0.032      0.228
 H1   N2 #3      C2    28   40    3    0     119.838      5.030      0.000      0.000      0.104
 N4   N3 #4      C2    40    9    3    0     114.183      4.743      0.017      0.061      0.300
 C2   N3 #4      N4     3    9   40    0     114.183      4.743      0.014      0.050      0.300
 N3   N4 #5      C3     9   40    3    0     125.176      5.354      0.017      0.068      0.300
 C3   N4 #5      N3     3   40    9    0     125.176      5.354      0.006      0.023      0.300
 N3   N4 #5      H2     9   40   28    0     117.723      5.174      0.017      0.066      0.300
 H2   N4 #5      N3    28   40    9    0     117.723      5.174     -0.002     -0.003      0.100
 C3   N4 #5      H2     3   40   28    0     115.266      0.458      0.006      0.002      0.228
 H2   N4 #5      C3    28   40    3    0     115.266      0.458     -0.002      0.000      0.104
 C3   N5 #6      C6     3    9    2    1     117.931      8.075      0.010      0.062      0.300
 C6   N5 #6      C3     2    9    3    1     117.931      8.075      0.018      0.110      0.300
 C2   C1 #7      H3     3    1    5    0     110.843      2.458      0.018      0.017      0.157
 H3   C1 #7      C2     5    1    3    0     110.843      2.458      0.000      0.000      0.115
 C2   C1 #7      H4     3    1    5    0     109.476      1.091      0.018      0.008      0.157
 H4   C1 #7      C2     5    1    3    0     109.476      1.091      0.001      0.000      0.115
 C2   C1 #7      H5     3    1    5    0     109.226      0.841      0.018      0.006      0.157
 H5   C1 #7      C2     5    1    3    0     109.226      0.841      0.001      0.000      0.115
 H3   C1 #7      H4     5    1    5    0     109.107      0.271      0.000      0.000      0.115
 H4   C1 #7      H3     5    1    5    0     109.107      0.271      0.001      0.000      0.115
 H3   C1 #7      H5     5    1    5    0     109.112      0.276      0.000      0.000      0.115
 H5   C1 #7      H3     5    1    5    0     109.112      0.276      0.001      0.000      0.115
 H4   C1 #7      H5     5    1    5    0     109.050      0.214      0.001      0.000      0.115
 H5   C1 #7      H4     5    1    5    0     109.050      0.214      0.001      0.000      0.115
 N2   C2 #8      N3    40    3    9    0     125.999     -2.079      0.011     -0.015      0.260
 N3   C2 #8      N2     9    3   40    0     125.999     -2.079      0.014     -0.050      0.680
 N2   C2 #8      C1    40    3    1    0     116.562     -1.895      0.011     -0.016      0.300
 C1   C2 #8      N2     1    3   40    0     116.562     -1.895      0.018     -0.026      0.300
 N3   C2 #8      C1     9    3    1    0     117.439     -2.349      0.014     -0.025      0.300
 C1   C2 #8      N3     1    3    9    0     117.439     -2.349      0.018     -0.032      0.300
 N1   C3 #9      N4    10    3   40    0     116.678     -3.019      0.014     -0.032      0.300
 N4   C3 #9      N1    40    3   10    0     116.678     -3.019      0.006     -0.013      0.300
 N1   C3 #9      N5    10    3    9    0     121.782      1.085      0.014      0.012      0.300
 N5   C3 #9      N1     9    3   10    0     121.782      1.085      0.010      0.008      0.300
 N4   C3 #9      N5    40    3    9    0     121.533     -6.545      0.006     -0.025      0.260
 N5   C3 #9      N4     9    3   40    0     121.533     -6.545      0.010     -0.114      0.680
 O1   C4 #10     N1     7    3   10    0     124.827     -2.325      0.007     -0.032      0.771
 N1   C4 #10     O1    10    3    7    0     124.827     -2.325      0.005     -0.010      0.353
 O1   C4 #10     C5     7    3    2    1     121.064     -1.559      0.007     -0.022      0.794
 C5   C4 #10     O1     2    3    7    1     121.064     -1.559      0.002     -0.002      0.214
 N1   C4 #10     C5    10    3    2    1     114.106      2.385      0.005      0.017      0.600
 C5   C4 #10     N1     2    3   10    1     114.106      2.385      0.002      0.004      0.298
 C4   C5 #11     C6     3    2    2    2     118.572      7.275      0.002      0.005      0.112
 C6   C5 #11     C4     2    2    3    2     118.572      7.275      0.009      0.026      0.155
 C4   C5 #11     H6     3    2    5    1     116.896     -0.395      0.002     -0.001      0.264
 H6   C5 #11     C4     5    2    3    1     116.896     -0.395     -0.002      0.000      0.156
 C6   C5 #11     H6     2    2    5    0     124.526      3.522      0.009      0.017      0.207
 H6   C5 #11     C6     5    2    2    0     124.526      3.522     -0.002     -0.002      0.157
 N5   C6 #12     C5     9    2    2    2     124.207      0.671      0.018      0.009      0.300
 C5   C6 #12     N5     2    2    9    2     124.207      0.671      0.009      0.005      0.300
 N5   C6 #12     C7     9    2   37    3     116.946     -2.590      0.018     -0.035      0.300
 C7   C6 #12     N5    37    2    9    3     116.946     -2.590      0.034     -0.067      0.300
 C5   C6 #12     C7     2    2   37    2     118.831      1.323      0.009      0.004      0.143
 C7   C6 #12     C5    37    2    2    2     118.831      1.323      0.034      0.020      0.172
 C6   C7 #13     C8     2   37   37    1     119.633     -0.062      0.034     -0.002      0.321
 C8   C7 #13     C6    37   37    2    1     119.633     -0.062      0.029     -0.001      0.235
 C6   C7 #13     C12    2   37   37    1     121.924      2.229      0.034      0.062      0.321
 C12  C7 #13     C6    37   37    2    1     121.924      2.229      0.030      0.040      0.235
 C8   C7 #13     C12   37   37   37    0     118.429     -1.548      0.029      0.047     -0.411
 C12  C7 #13     C8    37   37   37    0     118.429     -1.548      0.030      0.048     -0.411
 C7   C8 #14     C9    37   37   37    0     120.845      0.868      0.029     -0.026     -0.411
 C9   C8 #14     C7    37   37   37    0     120.845      0.868      0.023     -0.021     -0.411
 C7   C8 #14     H7    37   37    5    0     120.000     -0.571      0.029     -0.011      0.250
 H7   C8 #14     C7     5   37   37    0     120.000     -0.571      0.004     -0.002      0.279
 C9   C8 #14     H7    37   37    5    0     119.155     -1.416      0.023     -0.021      0.250
 H7   C8 #14     C9     5   37   37    0     119.155     -1.416      0.004     -0.004      0.279
 C8   C9 #15     C10   37   37   37    0     120.016      0.039      0.023     -0.001     -0.411
 C10  C9 #15     C8    37   37   37    0     120.016      0.039      0.019     -0.001     -0.411
 C8   C9 #15     H8    37   37    5    0     119.868     -0.703      0.023     -0.010      0.250
 H8   C9 #15     C8     5   37   37    0     119.868     -0.703      0.003     -0.001      0.279
 C10  C9 #15     H8    37   37    5    0     120.115     -0.456      0.019     -0.005      0.250
 H8   C9 #15     C10    5   37   37    0     120.115     -0.456      0.003     -0.001      0.279
 C9   C10 #16    C11   37   37   37    0     119.902     -0.075      0.019      0.001     -0.411
 C11  C10 #16    C9    37   37   37    0     119.902     -0.075      0.019      0.001     -0.411
 C9   C10 #16    H9    37   37    5    0     120.018     -0.553      0.019     -0.007      0.250
 H9   C10 #16    C9     5   37   37    0     120.018     -0.553      0.003     -0.001      0.279
 C11  C10 #16    H9    37   37    5    0     120.078     -0.493      0.019     -0.006      0.250
 H9   C10 #16    C11    5   37   37    0     120.078     -0.493      0.003     -0.001      0.279
 C10  C11 #17    C12   37   37   37    0     120.093      0.116      0.019     -0.002     -0.411
 C12  C11 #17    C10   37   37   37    0     120.093      0.116      0.024     -0.003     -0.411
 C10  C11 #17    H10   37   37    5    0     119.948     -0.623      0.019     -0.008      0.250
 H10  C11 #17    C10    5   37   37    0     119.948     -0.623      0.003     -0.001      0.279
 C12  C11 #17    H10   37   37    5    0     119.958     -0.613      0.024     -0.009      0.250
 H10  C11 #17    C12    5   37   37    0     119.958     -0.613      0.003     -0.001      0.279
 C7   C12 #18    C11   37   37   37    0     120.705      0.728      0.030     -0.023     -0.411
 C11  C12 #18    C7    37   37   37    0     120.705      0.728      0.024     -0.018     -0.411
 C7   C12 #18    H11   37   37    5    0     120.683      0.112      0.030      0.002      0.250
 H11  C12 #18    C7     5   37   37    0     120.683      0.112      0.003      0.000      0.279
 C11  C12 #18    H11   37   37    5    0     118.605     -1.966      0.024     -0.029      0.250
 H11  C12 #18    C11    5   37   37    0     118.605     -1.966      0.003     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5018


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C3   C4 #10        40 10  3  3         1.566      -0.001     -0.020
 N2   N1   C4   C3 #9         40 10  3  3        -1.550      -0.001     -0.020
 C3   N1   C4   N2 #3          3 10  3 40         1.642      -0.001     -0.020
 N1   N2   C2   H1 #19        10 40  3 28        30.996      -0.105     -0.005
 N1   N2   H1   C2 #8         10 40 28  3       -30.298      -0.101     -0.005
 C2   N2   H1   N1 #2          3 40 28 10        32.135      -0.113     -0.005
 N3   N4   C3   H2 #20         9 40  3 28        14.301      -0.022     -0.005
 N3   N4   H2   C3 #9          9 40 28  3       -13.185      -0.019     -0.005
 C3   N4   H2   N3 #4          3 40 28  9        12.901      -0.018     -0.005
 N2   C2   N3   C1 #7         40  3  9  1        -0.145       0.000      0.130
 N2   C2   C1   N3 #4         40  3  1  9         0.131       0.000      0.130
 N3   C2   C1   N2 #3          9  3  1 40        -0.132       0.000      0.130
 N1   C3   N4   N5 #6         10  3 40  9        -0.767       0.002      0.130
 N1   C3   N5   N4 #5         10  3  9 40         0.807       0.002      0.130
 N4   C3   N5   N1 #2         40  3  9 10        -0.805       0.002      0.130
 O1   C4   N1   C5 #11         7  3 10  2        -0.613       0.001      0.116
 O1   C4   C5   N1 #2          7  3  2 10         0.587       0.001      0.116
 N1   C4   C5   O1 #1         10  3  2  7        -0.551       0.001      0.116
 C4   C5   C6   H6 #24         3  2  2  5         0.719       0.000      0.012
 C4   C5   H6   C6 #12         3  2  5  2        -0.708       0.000      0.012
 C6   C5   H6   C4 #10         2  2  5  3         0.766       0.000      0.012
 N5   C6   C5   C7 #13         9  2  2 37        -1.325       0.001      0.020
 N5   C6   C7   C5 #11         9  2 37  2         1.229       0.001      0.020
 C5   C6   C7   N5 #6          2  2 37  9        -1.251       0.001      0.020
 C6   C7   C8   C12 #18        2 37 37 37        -1.184       0.001      0.031
 C6   C7   C12  C8 #14         2 37 37 37         1.212       0.001      0.031
 C8   C7   C12  C6 #12        37 37 37  2        -1.170       0.001      0.031
 C7   C8   C9   H7 #25        37 37 37  5         0.000       0.000      0.015
 C7   C8   H7   C9 #15        37 37  5 37         0.000       0.000      0.015
 C9   C8   H7   C7 #13        37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H8 #26        37 37 37  5         0.241       0.000      0.015
 C8   C9   H8   C10 #16       37 37  5 37        -0.241       0.000      0.015
 C10  C9   H8   C8 #14        37 37  5 37         0.241       0.000      0.015
 C9   C10  C11  H9 #27        37 37 37  5         0.445       0.000      0.015
 C9   C10  H9   C11 #17       37 37  5 37        -0.445       0.000      0.015
 C11  C10  H9   C9 #15        37 37  5 37         0.445       0.000      0.015
 C10  C11  C12  H10 #28       37 37 37  5         0.396       0.000      0.015
 C10  C11  H10  C12 #18       37 37  5 37        -0.395       0.000      0.015
 C12  C11  H10  C10 #16       37 37  5 37         0.395       0.000      0.015
 C7   C12  C11  H11 #29       37 37 37  5        -0.830       0.000      0.015
 C7   C12  H11  C11 #17       37 37  5 37         0.830       0.000      0.015
 C11  C12  H11  C7 #13        37 37  5 37        -0.813       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3675


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C4 #10     N1 #2      N2        7   3  10  40     0      -4.312     0.034   0.000   6.000   0.000
 O1   C4 #10     N1 #2      C3        7   3  10   3     0     177.544    -0.001   0.776  -0.585  -0.145
 O1   C4 #10     C5 #11     C6        7   3   2   2     1    -177.924     0.003   0.362   1.978   0.000
 O1   C4 #10     C5 #11     H6        7   3   2   5     1       2.882     0.005   0.000   2.046   0.000
 N1   N2 #3      C2 #8      N3       10  40   3   9     0      15.161     0.267   0.000   3.900   0.000
 N1   N2 #3      C2 #8      C1       10  40   3   1     0    -165.001     0.261   0.000   3.900   0.000
 N1   C3 #9      N4 #5      N3       10   3  40   9     0      10.459     0.129   0.000   3.900   0.000
 N1   C3 #9      N4 #5      H2       10   3  40  28     0     174.607     0.034   0.000   3.900   0.000
 N1   C3 #9      N5 #6      C6       10   3   9   2     0      -0.400     0.001   0.000  16.000   0.000
 N1   C4 #10     C5 #11     C6       10   3   2   2     1       1.433     0.475   0.095   1.583   0.380
 N1   C4 #10     C5 #11     H6       10   3   2   5     1    -177.761     0.003   0.000   1.395   0.227
 N2   N1 #2      C3 #9      N4       40  10   3  40     0       4.127     0.031   0.000   6.000   0.000
 N2   N1 #2      C3 #9      N5       40  10   3   9     0    -176.775     0.019   0.000   6.000   0.000
 N2   N1 #2      C4 #10     C5       40  10   3   2     2     176.359     0.024   0.000   6.000   0.000
 N2   C2 #8      N3 #4      N4       40   3   9  40     0      -1.780     0.015   0.000  16.000   0.000
 N2   C2 #8      C1 #7      H3       40   3   1   5     0    -175.273     0.007   0.000   0.400   0.300
 N2   C2 #8      C1 #7      H4       40   3   1   5     0     -54.865     0.273   0.000   0.400   0.300
 N2   C2 #8      C1 #7      H5       40   3   1   5     0      64.475     0.330   0.000   0.400   0.300
 N3   N4 #5      C3 #9      N5        9  40   3   9     0    -168.641     0.151   0.000   3.900   0.000
 N3   C2 #8      N2 #3      H1        9   3  40  28     0     158.742     0.509   1.496   4.369  -0.417
 N3   C2 #8      C1 #7      H3        9   3   1   5     0       4.580     0.298   0.000   0.400   0.300
 N3   C2 #8      C1 #7      H4        9   3   1   5     0     124.988     0.563   0.000   0.400   0.300
 N3   C2 #8      C1 #7      H5        9   3   1   5     0    -115.673     0.621   0.000   0.400   0.300
 N4   N3 #4      C2 #8      C1       40   9   3   1     0     178.383     0.013   0.000  16.000   0.000
 N4   C3 #9      N1 #2      C4       40   3  10   3     0    -177.748     0.009   0.000   6.000   0.000
 N4   C3 #9      N5 #6      C6       40   3   9   2     0     178.654     0.009   0.000  16.000   0.000
 N5   C3 #9      N1 #2      C4        9   3  10   3     0       1.350     0.003   0.000   6.000   0.000
 N5   C3 #9      N4 #5      H2        9   3  40  28     0      -4.493     1.109   1.496   4.369  -0.417
 N5   C6 #12     C5 #11     C4        9   2   2   3     0      -0.675     0.002   0.000  12.000   0.000
 N5   C6 #12     C5 #11     H6        9   2   2   5     0     178.452     0.009   0.000  12.000   0.000
 N5   C6 #12     C7 #13     C8        9   2  37  37     1     -43.879     0.961   0.000   2.000   0.000
 N5   C6 #12     C7 #13     C12       9   2  37  37     1     134.727     1.010   0.000   2.000   0.000
 C1   C2 #8      N2 #3      H1        1   3  40  28     0     -21.419     0.520   0.000   3.900   0.000
 C2   N2 #3      N1 #2      C3        3  40  10   3     0     -15.698     0.000   0.000   0.000   0.000
 C2   N2 #3      N1 #2      C4        3  40  10   3     0     166.072     0.000   0.000   0.000   0.000
 C2   N3 #4      N4 #5      C3        3   9  40   3     0     -11.783     0.150   0.000   3.600   0.000
 C2   N3 #4      N4 #5      H2        3   9  40  28     0    -175.579     0.021   0.000   3.600   0.000
 C3   N1 #2      N2 #3      H1        3  10  40  28     0    -161.429     0.000   0.000   0.000   0.000
 C3   N1 #2      C4 #10     C5        3  10   3   2     2      -1.785     0.006   0.000   6.000   0.000
 C3   N5 #6      C6 #12     C5        3   9   2   2     1       0.121     0.000   0.000   1.800   0.000
 C3   N5 #6      C6 #12     C7        3   9   2  37     1     178.634     0.001   0.000   1.800   0.000
 C4   N1 #2      N2 #3      H1        3  10  40  28     0      20.341     0.000   0.000   0.000   0.000
 C4   C5 #11     C6 #12     C7        3   2   2  37     0    -179.163     0.003   0.000  12.000   0.000
 C5   C6 #12     C7 #13     C8        2   2  37  37     1     134.718     1.151   0.000   1.542   0.434
 C5   C6 #12     C7 #13     C12       2   2  37  37     1     -46.677     0.867   0.000   1.542   0.434
 C6   C7 #13     C8 #14     C9        2  37  37  37     0     179.781     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H7        2  37  37   5     0      -0.225     0.000   0.000   7.000   0.000
 C6   C7 #13     C12 #18    C11       2  37  37  37     0    -179.725     0.000   0.000   7.000   0.000
 C6   C7 #13     C12 #18    H11       2  37  37   5     0      -0.690     0.001   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H6       37   2   2   5     0      -0.035     0.000   0.000  12.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0      -0.434     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H8       37  37  37   5     0     179.844     0.000   0.000   7.000   0.000
 C7   C12 #18    C11 #17    C10      37  37  37  37     0       0.389     0.000   0.000   7.000   0.000
 C7   C12 #18    C11 #17    H10      37  37  37   5     0     179.932     0.000   0.000   7.000   0.000
 C8   C7 #13     C12 #18    C11      37  37  37  37     0      -1.103     0.003   0.000   7.000   0.000
 C8   C7 #13     C12 #18    H11      37  37  37   5     0     177.931     0.009   0.000   7.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0      -0.307     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H9       37  37  37   5     0    -179.793     0.000   0.000   7.000   0.000
 C9   C8 #14     C7 #13     C12      37  37  37  37     0       1.127     0.003   0.000   7.000   0.000
 C9   C10 #16    C11 #17    C12      37  37  37  37     0       0.329     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H10      37  37  37   5     0    -179.215     0.001   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H7       37  37  37   5     0     179.572     0.000   0.000   7.000   0.000
 C10  C11 #17    C12 #18    H11      37  37  37   5     0    -178.665     0.004   0.000   7.000   0.000
 C11  C10 #16    C9 #15     H8       37  37  37   5     0     179.415     0.001   0.000   7.000   0.000
 C12  C7 #13     C8 #14     H7       37  37  37   5     0    -178.880     0.003   0.000   7.000   0.000
 C12  C11 #17    C10 #16    H9       37  37  37   5     0     179.815     0.000   0.000   7.000   0.000
 H7   C8 #14     C9 #15     H8        5  37  37   5     0      -0.150     0.000   0.000   7.000   0.000
 H8   C9 #15     C10 #16    H9        5  37  37   5     0      -0.072     0.000   0.000   7.000   0.000
 H9   C10 #16    C11 #17    H10       5  37  37   5     0       0.272     0.000   0.000   7.000   0.000
 H10  C11 #17    C12 #18    H11       5  37  37   5     0       0.878     0.002   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.9246


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.212    36.417    68.426   -32.009   -18.286     6.081

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      O1 #1       2.742    1.347    2.348   -1.002   23.900  3.717  0.070 
 N3 #4      N1 #2       2.796    1.629    2.750   -1.121    4.305  3.841  0.072 
 N4 #5      N2 #3       2.680    3.020    4.617   -1.597   17.493  3.890  0.072 
 N5 #6      O1 #1       4.053   -0.054    0.019   -0.073   28.649  3.655  0.072 
 N5 #6      N2 #3       3.605   -0.058    0.160   -0.218   19.889  3.841  0.072 
 N5 #6      N3 #4       3.606   -0.064    0.135   -0.199   20.814  3.789  0.072 
 C1 #7      N1 #2       3.726   -0.062    0.130   -0.193   -0.402  3.914  0.070 
 C1 #7      N4 #5       3.641   -0.050    0.173   -0.224   -1.679  3.914  0.070 
 C2 #8      O1 #1       4.091   -0.054    0.023   -0.078  -20.067  3.776  0.066 
 C2 #8      N5 #6       4.004   -0.067    0.048   -0.115  -22.332  3.892  0.069 
 C3 #9      O1 #1       3.567   -0.056    0.135   -0.190  -21.976  3.776  0.066 
 C3 #9      C1 #7       4.211   -0.060    0.031   -0.091    2.662  3.961  0.068 
 C3 #9      C2 #8       2.707    3.272    4.911   -1.639   22.208  3.984  0.068 
 C4 #10     N3 #4       4.163   -0.060    0.029   -0.089  -23.876  3.892  0.069 
 C4 #10     N4 #5       3.639   -0.045    0.188   -0.233  -16.956  3.938  0.070 
 C4 #10     N5 #6       2.824    1.623    2.721   -1.098  -33.126  3.892  0.069 
 C4 #10     C2 #8       3.605   -0.024    0.236   -0.260   18.413  3.984  0.068 
 C5 #11     N2 #3       3.687   -0.029    0.223   -0.253    4.248  4.055  0.068 
 C5 #11     N4 #5       4.116   -0.067    0.056   -0.123    4.410  4.055  0.068 
 C5 #11     C3 #9       2.742    3.739    5.515   -1.776   -6.774  4.095  0.067 
 C6 #12     O1 #1       3.538   -0.020    0.216   -0.236   -5.641  3.916  0.061 
 C6 #12     N1 #2       2.675    4.385    6.367   -1.982   -1.304  4.055  0.068 
 C6 #12     N2 #3       4.079   -0.068    0.063   -0.131   -5.391  4.055  0.068 
 C6 #12     N4 #5       3.580    0.013    0.318   -0.306   -3.992  4.055  0.068 
 C7 #13     N1 #2       4.157   -0.066    0.049   -0.115   -0.224  4.055  0.068 
 C7 #13     C3 #9       3.630    0.005    0.299   -0.294    1.076  4.095  0.067 
 C7 #13     C4 #10      3.786   -0.044    0.179   -0.223    1.135  4.095  0.067 
 C8 #14     N5 #6       2.947    1.359    2.340   -0.981    7.740  4.015  0.066 
 C8 #14     C3 #9       4.199   -0.065    0.049   -0.114   -6.565  4.095  0.067 
 C8 #14     C5 #11      3.587    0.086    0.461   -0.375    1.393  4.193  0.068 
 C9 #15     N5 #6       4.298   -0.057    0.027   -0.085    7.113  4.015  0.066 
 C9 #15     C5 #11      4.779   -0.045    0.012   -0.057    1.399  4.193  0.068 
 C9 #15     C6 #12      3.786   -0.021    0.243   -0.264   -1.389  4.193  0.068 
 C10 #16    C6 #12      4.296   -0.066    0.050   -0.116   -1.634  4.193  0.068 
 C10 #16    C7 #13      2.813    3.712    5.487   -1.776   -0.371  4.193  0.068 
 C11 #17    C5 #11      4.371   -0.064    0.040   -0.103    1.528  4.193  0.068 
 C11 #17    C6 #12      3.805   -0.027    0.228   -0.255   -1.382  4.193  0.068 
 C11 #17    C8 #14      2.786    4.078    5.966   -1.888    1.976  4.193  0.068 
 C12 #18    N5 #6       3.621   -0.020    0.241   -0.260    6.319  4.015  0.066 
 C12 #18    C3 #9       4.728   -0.042    0.010   -0.052   -5.838  4.095  0.067 
 C12 #18    C4 #10      4.447   -0.055    0.023   -0.078   -6.819  4.095  0.067 
 C12 #18    C5 #11      3.022    1.726    2.852   -1.126    1.649  4.193  0.068 
 C12 #18    C9 #15      2.788    4.048    5.927   -1.879    1.974  4.193  0.068 
 H1 #19     O1 #1       2.387   -0.019    0.025   -0.044  -31.064  2.443  0.019 
 H1 #19     C1 #7       2.637    0.177    0.447   -0.271    2.262  3.276  0.033 
 H1 #19     C3 #9       3.263   -0.033    0.038   -0.070   16.840  3.299  0.033 
 H1 #19     C4 #10      2.502    0.439    0.832   -0.393   24.032  3.299  0.033 
 H2 #20     N5 #6       2.498   -0.017    0.024   -0.042  -24.281  2.561  0.018 
 H2 #20     C2 #8       3.163   -0.030    0.056   -0.086   13.613  3.299  0.033 
 H3 #21     N2 #3       3.379   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H3 #21     N3 #4       2.505    0.829    1.359   -0.530    0.000  3.489  0.031 
 H3 #21     N4 #5       3.869   -0.024    0.010   -0.035    0.000  3.563  0.030 
 H4 #22     N2 #3       2.708    0.387    0.738   -0.351    0.000  3.563  0.030 
 H4 #22     N3 #4       3.146   -0.009    0.113   -0.122    0.000  3.489  0.031 
 H4 #22     H1 #19      2.726   -0.021    0.029   -0.049    0.000  2.792  0.021 
 H5 #23     N2 #3       2.772    0.277    0.580   -0.303    0.000  3.563  0.030 
 H5 #23     N3 #4       3.090    0.003    0.141   -0.137    0.000  3.489  0.031 
 H5 #23     H1 #19      2.624   -0.017    0.046   -0.063    0.000  2.792  0.021 
 H6 #24     O1 #1       2.596    0.258    0.588   -0.330   -8.049  3.280  0.036 
 H6 #24     N1 #2       3.357   -0.025    0.063   -0.088   -1.096  3.563  0.030 
 H6 #24     N5 #6       3.402   -0.031    0.043   -0.074   -6.721  3.489  0.031 
 H6 #24     C3 #9       3.823   -0.025    0.014   -0.039    7.203  3.633  0.027 
 H6 #24     C7 #13      2.701    0.718    1.158   -0.440    0.386  3.793  0.025 
 H6 #24     C8 #14      3.902   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H6 #24     C12 #18     2.865    0.348    0.650   -0.302   -2.563  3.793  0.025 
 H7 #25     N5 #6       2.724    0.274    0.584   -0.310  -11.150  3.489  0.031 
 H7 #25     C3 #9       3.856   -0.024    0.013   -0.037    7.141  3.633  0.027 
 H7 #25     C5 #11      3.845   -0.024    0.021   -0.045   -1.734  3.793  0.025 
 H7 #25     C6 #12      2.703    0.712    1.151   -0.438    1.935  3.793  0.025 
 H7 #25     C10 #16     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H7 #25     C11 #17     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H7 #25     C12 #18     3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #26     C7 #13      3.417   -0.007    0.090   -0.097    0.306  3.793  0.025 
 H8 #26     C11 #17     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H8 #26     C12 #18     3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H8 #26     H7 #25      2.469    0.060    0.204   -0.143    2.225  2.970  0.022 
 H9 #27     C7 #13      3.900   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H9 #27     C8 #14      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H9 #27     C12 #18     3.404   -0.005    0.095   -0.100   -1.622  3.793  0.025 
 H9 #27     H8 #26      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H10 #28    C7 #13      3.418   -0.007    0.090   -0.097    0.306  3.793  0.025 
 H10 #28    C8 #14      3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #28    C9 #15      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H10 #28    H9 #27      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H11 #29    C5 #11      2.864    0.349    0.652   -0.303   -2.318  3.793  0.025 
 H11 #29    C6 #12      2.763    0.553    0.935   -0.382    1.894  3.793  0.025 
 H11 #29    C8 #14      3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H11 #29    C9 #15      3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #29    C10 #16     3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H11 #29    H6 #24      2.550    0.024    0.140   -0.116    2.874  2.970  0.022 
 H11 #29    H10 #28     2.461    0.065    0.211   -0.146    2.231  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIBLIL

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
       PI PAIR ON O OR S           2
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    O1 #2         6    C1 #3         1    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         3    O2 #8         7
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14      37    N2 #15       45    O3 #16       32
 O4 #17       32    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   O1 #2       OR     C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       C=ON   O2 #8       O=CN
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CB     N2 #15      NO2    O3 #16      O2N 
 O4 #17      O2N    H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.325    O1 #2     -0.316    C1 #3      0.280    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.300    C5 #7      0.544    O2 #8     -0.570
 C6 #9      0.086    C7 #10    -0.150    C8 #11    -0.150    C9 #12     0.133
 C10 #13   -0.150    C11 #14   -0.150    N2 #15     0.907    O3 #16    -0.520
 O4 #17    -0.520    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    O2 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    N2 #15     0.000    O3 #16     0.000
 O4 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     86.78845
 
 Bond Stretching          3.59796
 Angle Bending            6.24314
 Out-of-Plane Bending    -4.13952
 Stretch-Bend             1.25526
 Bond Torsion
     Rotatable Bonds      8.34289
     Ring Bonds          -5.45003
     Total Torsion        2.89286
 Nonbonded
     vdW Repulsion       66.71372
     vdW Attraction     -33.32617
     Net vdW             33.38754
 Electrostatic           43.55121
 
     RMS gradient =  2.06E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      O1 #2         10    6     0      1.430    1.410    0.020     0.162     5.982
 N1 #1      C4 #6         10    1     0      1.458    1.436    0.022     0.160     4.664
 N1 #1      C5 #7         10    3     0      1.396    1.369    0.027     0.293     5.829
 O1 #2      C1 #3          6    1     0      1.433    1.418    0.015     0.077     5.047
 C1 #3      C2 #4          1    1     0      1.525    1.508    0.017     0.088     4.258
 C1 #3      H5 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H6 #23         1    5     0      1.097    1.093    0.004     0.004     4.766
 C2 #4      C3 #5          1    1     0      1.528    1.508    0.020     0.119     4.258
 C2 #4      H7 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #4      H8 #25         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #5      C4 #6          1    1     0      1.525    1.508    0.017     0.086     4.258
 C3 #5      H9 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #5      H10 #27        1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #6      H11 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #6      H12 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #7      O2 #8          3    7     0      1.231    1.222    0.009     0.068    12.950
 C5 #7      C6 #9          3   37     1      1.491    1.457    0.034     0.341     4.488
 C6 #9      C7 #10        37   37     0      1.402    1.374    0.028     0.295     5.573
 C6 #9      C11 #14       37   37     0      1.403    1.374    0.029     0.315     5.573
 C7 #10     C8 #11        37   37     0      1.399    1.374    0.025     0.233     5.573
 C7 #10     H1 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #11     C9 #12        37   37     0      1.402    1.374    0.028     0.300     5.573
 C8 #11     H2 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #12     C10 #13       37   37     0      1.401    1.374    0.027     0.283     5.573
 C9 #12     N2 #15        37   45     0      1.469    1.431    0.038     0.449     4.705
 C10 #13    C11 #14       37   37     0      1.398    1.374    0.024     0.223     5.573
 C10 #13    H3 #20        37    5     0      1.088    1.084    0.004     0.007     5.306
 C11 #14    H4 #21        37    5     0      1.089    1.084    0.005     0.010     5.306
 N2 #15     O3 #16        45   32     0      1.239    1.233    0.006     0.025     9.420
 N2 #15     O4 #17        45   32     0      1.239    1.233    0.006     0.027     9.420

      TOTAL BOND STRAIN ENERGY =     3.5980


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      C4     6   10    1    0     109.291    108.865      0.426      0.005      1.179
 O1   N1 #1      C5     6   10    3    0     112.421    110.133      2.288      0.108      0.960
 C4   N1 #1      C5     1   10    3    0     118.188    119.600     -1.412      0.036      0.821
 N1   O1 #2      C1    10    6    1    0     108.430    105.317      3.113      0.344      1.656
 O1   C1 #3      C2     6    1    1    0     109.275    108.133      1.142      0.028      0.992
 O1   C1 #3      H5     6    1    5    0     107.845    108.577     -0.732      0.009      0.781
 O1   C1 #3      H6     6    1    5    0     109.813    108.577      1.236      0.026      0.781
 C2   C1 #3      H5     1    1    5    0     110.172    110.549     -0.377      0.002      0.636
 C2   C1 #3      H6     1    1    5    0     111.739    110.549      1.190      0.020      0.636
 H5   C1 #3      H6     5    1    5    0     107.912    108.836     -0.924      0.010      0.516
 C1   C2 #4      C3     1    1    1    0     110.242    109.608      0.634      0.007      0.851
 C1   C2 #4      H7     1    1    5    0     110.647    110.549      0.098      0.000      0.636
 C1   C2 #4      H8     1    1    5    0     109.074    110.549     -1.475      0.031      0.636
 C3   C2 #4      H7     1    1    5    0     110.566    110.549      0.017      0.000      0.636
 C3   C2 #4      H8     1    1    5    0     108.477    110.549     -2.072      0.061      0.636
 H7   C2 #4      H8     5    1    5    0     107.762    108.836     -1.074      0.013      0.516
 C2   C3 #5      C4     1    1    1    0     110.632    109.608      1.024      0.019      0.851
 C2   C3 #5      H9     1    1    5    0     110.425    110.549     -0.124      0.000      0.636
 C2   C3 #5      H10    1    1    5    0     108.800    110.549     -1.749      0.043      0.636
 C4   C3 #5      H9     1    1    5    0     110.424    110.549     -0.125      0.000      0.636
 C4   C3 #5      H10    1    1    5    0     109.202    110.549     -1.347      0.026      0.636
 H9   C3 #5      H10    5    1    5    0     107.274    108.836     -1.562      0.028      0.516
 N1   C4 #6      C3    10    1    1    0     110.019    109.960      0.059      0.000      1.050
 N1   C4 #6      H11   10    1    5    0     109.351    107.646      1.705      0.047      0.740
 N1   C4 #6      H12   10    1    5    0     108.369    107.646      0.723      0.008      0.740
 C3   C4 #6      H11    1    1    5    0     110.031    110.549     -0.518      0.004      0.636
 C3   C4 #6      H12    1    1    5    0     111.170    110.549      0.621      0.005      0.636
 H11  C4 #6      H12    5    1    5    0     107.845    108.836     -0.991      0.011      0.516
 N1   C5 #7      O2    10    3    7    0     123.386    127.152     -3.766      0.289      0.907
 N1   C5 #7      C6    10    3   37    1     118.433    112.495      5.938      0.816      1.101
 O2   C5 #7      C6     7    3   37    1     118.128    119.968     -1.840      0.055      0.734
 C5   C6 #9      C7     3   37   37    1     121.857    114.475      7.382      0.904      0.798
 C5   C6 #9      C11    3   37   37    1     118.342    114.475      3.867      0.254      0.798
 C7   C6 #9      C11   37   37   37    0     119.741    119.977     -0.236      0.001      0.669
 C6   C7 #10     C8    37   37   37    0     120.231    119.977      0.254      0.001      0.669
 C6   C7 #10     H1    37   37    5    0     120.471    120.571     -0.100      0.000      0.563
 C8   C7 #10     H1    37   37    5    0     119.296    120.571     -1.275      0.020      0.563
 C7   C8 #11     C9    37   37   37    0     119.580    119.977     -0.397      0.002      0.669
 C7   C8 #11     H2    37   37    5    0     119.108    120.571     -1.463      0.027      0.563
 C9   C8 #11     H2    37   37    5    0     121.311    120.571      0.740      0.007      0.563
 C8   C9 #12     C10   37   37   37    0     120.596    119.977      0.619      0.006      0.669
 C8   C9 #12     N2    37   37   45    0     119.676    112.337      7.339      1.248      1.114
 C10  C9 #12     N2    37   37   45    0     119.728    112.337      7.391      1.265      1.114
 C9   C10 #13    C11   37   37   37    0     119.442    119.977     -0.535      0.004      0.669
 C9   C10 #13    H3    37   37    5    0     121.460    120.571      0.889      0.010      0.563
 C11  C10 #13    H3    37   37    5    0     119.098    120.571     -1.473      0.027      0.563
 C6   C11 #14    C10   37   37   37    0     120.391    119.977      0.414      0.003      0.669
 C6   C11 #14    H4    37   37    5    0     119.943    120.571     -0.628      0.005      0.563
 C10  C11 #14    H4    37   37    5    0     119.666    120.571     -0.905      0.010      0.563
 C9   N2 #15     O3    37   45   32    0     117.754    117.857     -0.103      0.000      1.298
 C9   N2 #15     O4    37   45   32    0     117.676    117.857     -0.181      0.001      1.298
 O3   N2 #15     O4    32   45   32    0     124.570    128.036     -3.466      0.396      1.467

     TOTAL ANGLE STRAIN ENERGY =     6.2431


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      C4     6   10    1    0     109.291      0.426      0.020      0.008      0.374
 C4   N1 #1      O1     1   10    6    0     109.291      0.426      0.022     -0.001     -0.024
 O1   N1 #1      C5     6   10    3    0     112.421      2.288      0.020      0.058      0.513
 C5   N1 #1      O1     3   10    6    0     112.421      2.288      0.027      0.078      0.497
 C4   N1 #1      C5     1   10    3    0     118.188     -1.412      0.022      0.002     -0.021
 C5   N1 #1      C4     3   10    1    0     118.188     -1.412      0.027     -0.033      0.340
 N1   O1 #2      C1    10    6    1    0     108.430      3.113      0.020      0.046      0.300
 C1   O1 #2      N1     1    6   10    0     108.430      3.113      0.015      0.035      0.300
 O1   C1 #3      C2     6    1    1    0     109.275      1.142      0.015      0.018      0.417
 C2   C1 #3      O1     1    1    6    0     109.275      1.142      0.017      0.009      0.173
 O1   C1 #3      H5     6    1    5    0     107.845     -0.732      0.015     -0.012      0.436
 H5   C1 #3      O1     5    1    6    0     107.845     -0.732      0.001      0.000      0.013
 O1   C1 #3      H6     6    1    5    0     109.813      1.236      0.015      0.020      0.436
 H6   C1 #3      O1     5    1    6    0     109.813      1.236      0.004      0.000      0.013
 C2   C1 #3      H5     1    1    5    0     110.172     -0.377      0.017     -0.004      0.227
 H5   C1 #3      C2     5    1    1    0     110.172     -0.377      0.001      0.000      0.070
 C2   C1 #3      H6     1    1    5    0     111.739      1.190      0.017      0.012      0.227
 H6   C1 #3      C2     5    1    1    0     111.739      1.190      0.004      0.001      0.070
 H5   C1 #3      H6     5    1    5    0     107.912     -0.924      0.001      0.000      0.115
 H6   C1 #3      H5     5    1    5    0     107.912     -0.924      0.004     -0.001      0.115
 C1   C2 #4      C3     1    1    1    0     110.242      0.634      0.017      0.006      0.206
 C3   C2 #4      C1     1    1    1    0     110.242      0.634      0.020      0.007      0.206
 C1   C2 #4      H7     1    1    5    0     110.647      0.098      0.017      0.001      0.227
 H7   C2 #4      C1     5    1    1    0     110.647      0.098      0.002      0.000      0.070
 C1   C2 #4      H8     1    1    5    0     109.074     -1.475      0.017     -0.015      0.227
 H8   C2 #4      C1     5    1    1    0     109.074     -1.475      0.004     -0.001      0.070
 C3   C2 #4      H7     1    1    5    0     110.566      0.017      0.020      0.000      0.227
 H7   C2 #4      C3     5    1    1    0     110.566      0.017      0.002      0.000      0.070
 C3   C2 #4      H8     1    1    5    0     108.477     -2.072      0.020     -0.024      0.227
 H8   C2 #4      C3     5    1    1    0     108.477     -2.072      0.004     -0.001      0.070
 H7   C2 #4      H8     5    1    5    0     107.762     -1.074      0.002     -0.001      0.115
 H8   C2 #4      H7     5    1    5    0     107.762     -1.074      0.004     -0.001      0.115
 C2   C3 #5      C4     1    1    1    0     110.632      1.024      0.020      0.011      0.206
 C4   C3 #5      C2     1    1    1    0     110.632      1.024      0.017      0.009      0.206
 C2   C3 #5      H9     1    1    5    0     110.425     -0.124      0.020     -0.001      0.227
 H9   C3 #5      C2     5    1    1    0     110.425     -0.124      0.002      0.000      0.070
 C2   C3 #5      H10    1    1    5    0     108.800     -1.749      0.020     -0.020      0.227
 H10  C3 #5      C2     5    1    1    0     108.800     -1.749      0.004     -0.001      0.070
 C4   C3 #5      H9     1    1    5    0     110.424     -0.125      0.017     -0.001      0.227
 H9   C3 #5      C4     5    1    1    0     110.424     -0.125      0.002      0.000      0.070
 C4   C3 #5      H10    1    1    5    0     109.202     -1.347      0.017     -0.013      0.227
 H10  C3 #5      C4     5    1    1    0     109.202     -1.347      0.004     -0.001      0.070
 H9   C3 #5      H10    5    1    5    0     107.274     -1.562      0.002     -0.001      0.115
 H10  C3 #5      H9     5    1    5    0     107.274     -1.562      0.004     -0.002      0.115
 N1   C4 #6      C3    10    1    1    0     110.019      0.059      0.022      0.001      0.338
 C3   C4 #6      N1     1    1   10    0     110.019      0.059      0.017      0.000      0.187
 N1   C4 #6      H11   10    1    5    0     109.351      1.705      0.022      0.025      0.261
 H11  C4 #6      N1     5    1   10    0     109.351      1.705      0.002      0.000      0.043
 N1   C4 #6      H12   10    1    5    0     108.369      0.723      0.022      0.011      0.261
 H12  C4 #6      N1     5    1   10    0     108.369      0.723      0.004      0.000      0.043
 C3   C4 #6      H11    1    1    5    0     110.031     -0.518      0.017     -0.005      0.227
 H11  C4 #6      C3     5    1    1    0     110.031     -0.518      0.002      0.000      0.070
 C3   C4 #6      H12    1    1    5    0     111.170      0.621      0.017      0.006      0.227
 H12  C4 #6      C3     5    1    1    0     111.170      0.621      0.004      0.000      0.070
 H11  C4 #6      H12    5    1    5    0     107.845     -0.991      0.002     -0.001      0.115
 H12  C4 #6      H11    5    1    5    0     107.845     -0.991      0.004     -0.001      0.115
 N1   C5 #7      O2    10    3    7    0     123.386     -3.766      0.027     -0.091      0.353
 O2   C5 #7      N1     7    3   10    0     123.386     -3.766      0.009     -0.063      0.771
 N1   C5 #7      C6    10    3   37    2     118.433      5.938      0.027      0.121      0.300
 C6   C5 #7      N1    37    3   10    2     118.433      5.938      0.034      0.150      0.300
 O2   C5 #7      C6     7    3   37    2     118.128     -1.840      0.009     -0.028      0.707
 C6   C5 #7      O2    37    3    7    2     118.128     -1.840      0.034     -0.001      0.007
 C5   C6 #9      C7     3   37   37    1     121.857      7.382      0.034      0.111      0.179
 C7   C6 #9      C5    37   37    3    1     121.857      7.382      0.028      0.112      0.217
 C5   C6 #9      C11    3   37   37    1     118.342      3.867      0.034      0.058      0.179
 C11  C6 #9      C5    37   37    3    1     118.342      3.867      0.029      0.061      0.217
 C7   C6 #9      C11   37   37   37    0     119.741     -0.236      0.028      0.007     -0.411
 C11  C6 #9      C7    37   37   37    0     119.741     -0.236      0.029      0.007     -0.411
 C6   C7 #10     C8    37   37   37    0     120.231      0.254      0.028     -0.007     -0.411
 C8   C7 #10     C6    37   37   37    0     120.231      0.254      0.025     -0.006     -0.411
 C6   C7 #10     H1    37   37    5    0     120.471     -0.100      0.028     -0.002      0.250
 H1   C7 #10     C6     5   37   37    0     120.471     -0.100      0.003      0.000      0.279
 C8   C7 #10     H1    37   37    5    0     119.296     -1.275      0.025     -0.020      0.250
 H1   C7 #10     C8     5   37   37    0     119.296     -1.275      0.003     -0.003      0.279
 C7   C8 #11     C9    37   37   37    0     119.580     -0.397      0.025      0.010     -0.411
 C9   C8 #11     C7    37   37   37    0     119.580     -0.397      0.028      0.012     -0.411
 C7   C8 #11     H2    37   37    5    0     119.108     -1.463      0.025     -0.023      0.250
 H2   C8 #11     C7     5   37   37    0     119.108     -1.463      0.004     -0.004      0.279
 C9   C8 #11     H2    37   37    5    0     121.311      0.740      0.028      0.013      0.250
 H2   C8 #11     C9     5   37   37    0     121.311      0.740      0.004      0.002      0.279
 C8   C9 #12     C10   37   37   37    0     120.596      0.619      0.028     -0.018     -0.411
 C10  C9 #12     C8    37   37   37    0     120.596      0.619      0.027     -0.017     -0.411
 C8   C9 #12     N2    37   37   45    0     119.676      7.339      0.028      0.156      0.300
 N2   C9 #12     C8    45   37   37    0     119.676      7.339      0.038      0.209      0.300
 C10  C9 #12     N2    37   37   45    0     119.728      7.391      0.027      0.152      0.300
 N2   C9 #12     C10   45   37   37    0     119.728      7.391      0.038      0.210      0.300
 C9   C10 #13    C11   37   37   37    0     119.442     -0.535      0.027      0.015     -0.411
 C11  C10 #13    C9    37   37   37    0     119.442     -0.535      0.024      0.013     -0.411
 C9   C10 #13    H3    37   37    5    0     121.460      0.889      0.027      0.015      0.250
 H3   C10 #13    C9     5   37   37    0     121.460      0.889      0.004      0.003      0.279
 C11  C10 #13    H3    37   37    5    0     119.098     -1.473      0.024     -0.022      0.250
 H3   C10 #13    C11    5   37   37    0     119.098     -1.473      0.004     -0.004      0.279
 C6   C11 #14    C10   37   37   37    0     120.391      0.414      0.029     -0.012     -0.411
 C10  C11 #14    C6    37   37   37    0     120.391      0.414      0.024     -0.010     -0.411
 C6   C11 #14    H4    37   37    5    0     119.943     -0.628      0.029     -0.011      0.250
 H4   C11 #14    C6     5   37   37    0     119.943     -0.628      0.005     -0.002      0.279
 C10  C11 #14    H4    37   37    5    0     119.666     -0.905      0.024     -0.014      0.250
 H4   C11 #14    C10    5   37   37    0     119.666     -0.905      0.005     -0.003      0.279
 C9   N2 #15     O3    37   45   32    0     117.754     -0.103      0.038     -0.003      0.300
 O3   N2 #15     C9    32   45   37    0     117.754     -0.103      0.006      0.000      0.300
 C9   N2 #15     O4    37   45   32    0     117.676     -0.181      0.038     -0.005      0.300
 O4   N2 #15     C9    32   45   37    0     117.676     -0.181      0.006     -0.001      0.300
 O3   N2 #15     O4    32   45   32    0     124.570     -3.466      0.006     -0.016      0.300
 O4   N2 #15     O3    32   45   32    0     124.570     -3.466      0.006     -0.017      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2553


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C4   C5 #7          6 10  1  3       -42.281      -1.293     -0.033
 O1   N1   C5   C4 #6          6 10  3  1        43.387      -1.362     -0.033
 C4   N1   C5   O1 #2          1 10  3  6       -46.091      -1.537     -0.033
 N1   C5   O2   C6 #9         10  3  7 37         2.404       0.015      0.116
 N1   C5   C6   O2 #8         10  3 37  7        -2.283       0.013      0.116
 O2   C5   C6   N1 #1          7  3 37 10         2.276       0.013      0.116
 C5   C6   C7   C11 #14        3 37 37 37        -2.503       0.004      0.027
 C5   C6   C11  C7 #10         3 37 37 37         2.416       0.003      0.027
 C7   C6   C11  C5 #7         37 37 37  3        -2.449       0.004      0.027
 C6   C7   C8   H1 #18        37 37 37  5         0.495       0.000      0.015
 C6   C7   H1   C8 #11        37 37  5 37        -0.497       0.000      0.015
 C8   C7   H1   C6 #9         37 37  5 37         0.491       0.000      0.015
 C7   C8   C9   H2 #19        37 37 37  5         0.262       0.000      0.015
 C7   C8   H2   C9 #12        37 37  5 37        -0.260       0.000      0.015
 C9   C8   H2   C7 #10        37 37  5 37         0.266       0.000      0.015
 C8   C9   C10  N2 #15        37 37 37 45         0.275       0.000      0.035
 C8   C9   N2   C10 #13       37 37 45 37        -0.273       0.000      0.035
 C10  C9   N2   C8 #11        37 37 45 37         0.273       0.000      0.035
 C9   C10  C11  H3 #20        37 37 37  5         0.211       0.000      0.015
 C9   C10  H3   C11 #14       37 37  5 37        -0.215       0.000      0.015
 C11  C10  H3   C9 #12        37 37  5 37         0.210       0.000      0.015
 C6   C11  C10  H4 #21        37 37 37  5         0.000       0.000      0.015
 C6   C11  H4   C10 #13       37 37  5 37         0.000       0.000      0.015
 C10  C11  H4   C6 #9         37 37  5 37         0.000       0.000      0.015
 C9   N2   O3   O4 #17        37 45 32 32        -0.069       0.000      0.150
 C9   N2   O4   O3 #16        37 45 32 32         0.069       0.000      0.150
 O3   N2   O4   C9 #12        32 45 32 37        -0.074       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -4.1395


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   O1 #2      C1 #3      C2       10   6   1   1     0     -66.124     0.005   0.000   0.000   0.200
 N1   O1 #2      C1 #3      H5       10   6   1   5     0     174.116     0.005   0.000   0.000   0.200
 N1   O1 #2      C1 #3      H6       10   6   1   5     0      56.767     0.001   0.000   0.000   0.200
 N1   C4 #6      C3 #5      C2       10   1   1   1     0      51.217     0.016   0.000   0.000   0.300
 N1   C4 #6      C3 #5      H9       10   1   1   5     0     173.773     0.011   0.000   0.000   0.427
 N1   C4 #6      C3 #5      H10      10   1   1   5     0     -68.503     0.021   0.000   0.000   0.427
 N1   C5 #7      C6 #9      C7       10   3  37  37     1      34.630     0.807   0.000   2.500   0.000
 N1   C5 #7      C6 #9      C11      10   3  37  37     1    -148.214     0.694   0.000   2.500   0.000
 O1   N1 #1      C4 #6      C3        6  10   1   1     0     -61.913    -0.312   0.159  -0.552   0.198
 O1   N1 #1      C4 #6      H11       6  10   1   5     0     177.134     0.005  -0.162   0.832   0.552
 O1   N1 #1      C4 #6      H12       6  10   1   5     0      59.821     0.500  -0.162   0.832   0.552
 O1   N1 #1      C5 #7      O2        6  10   3   7     0    -144.891     2.670   1.107   8.631  -0.452
 O1   N1 #1      C5 #7      C6        6  10   3  37     2      37.844     2.258   0.000   6.000   0.000
 O1   C1 #3      C2 #4      C3        6   1   1   1     0      55.429     0.659  -0.688   1.757   0.477
 O1   C1 #3      C2 #4      H7        6   1   1   5     0     178.048     0.002  -0.654   1.072   0.279
 O1   C1 #3      C2 #4      H8        6   1   1   5     0     -63.578     0.390  -0.654   1.072   0.279
 C1   O1 #2      N1 #1      C4        1   6  10   1     0      70.214     1.176   1.200   0.500  -1.000
 C1   O1 #2      N1 #1      C5        1   6  10   3     0    -156.487    -0.204   1.200   0.500  -1.000
 C1   C2 #4      C3 #5      C4        1   1   1   1     0     -47.810     0.493   0.103   0.681   0.332
 C1   C2 #4      C3 #5      H9        1   1   1   5     0    -170.366     0.003   0.639  -0.630   0.264
 C1   C2 #4      C3 #5      H10       1   1   1   5     0      72.151    -0.128   0.639  -0.630   0.264
 C2   C3 #5      C4 #6      H11       1   1   1   5     0     171.762     0.002   0.639  -0.630   0.264
 C2   C3 #5      C4 #6      H12       1   1   1   5     0     -68.834    -0.099   0.639  -0.630   0.264
 C3   C2 #4      C1 #3      H5        1   1   1   5     0     173.744     0.001   0.639  -0.630   0.264
 C3   C2 #4      C1 #3      H6        1   1   1   5     0     -66.307    -0.073   0.639  -0.630   0.264
 C3   C4 #6      N1 #1      C5        1   1  10   3     0     167.843     0.112  -1.027   0.694   0.948
 C4   N1 #1      C5 #7      O2        1  10   3   7     0     -16.092     0.048  -0.319   6.294  -0.147
 C4   N1 #1      C5 #7      C6        1  10   3  37     2     166.642     0.320   0.000   6.000   0.000
 C4   C3 #5      C2 #4      H7        1   1   1   5     0    -170.477     0.003   0.639  -0.630   0.264
 C4   C3 #5      C2 #4      H8        1   1   1   5     0      71.560    -0.123   0.639  -0.630   0.264
 C5   N1 #1      C4 #6      H11       3  10   1   5     0      46.889    -1.038  -2.099   1.363   0.021
 C5   N1 #1      C4 #6      H12       3  10   1   5     0     -70.423    -0.190  -2.099   1.363   0.021
 C5   C6 #9      C7 #10     C8        3  37  37  37     0     178.697     0.004   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H1        3  37  37   5     0      -0.728     0.001   0.000   7.000   0.000
 C5   C6 #9      C11 #14    C10       3  37  37  37     0    -178.799     0.003   0.000   7.000   0.000
 C5   C6 #9      C11 #14    H4        3  37  37   5     0       1.245     0.003   0.000   7.000   0.000
 O2   C5 #7      C6 #9      C7        7   3  37  37     1    -142.782     0.825   0.000   2.256   0.000
 O2   C5 #7      C6 #9      C11       7   3  37  37     1      34.374     0.719   0.000   2.256   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0      -0.617     0.001   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H2       37  37  37   5     0     179.683     0.000   0.000   7.000   0.000
 C6   C11 #14    C10 #13    C9       37  37  37  37     0       0.616     0.001   0.000   7.000   0.000
 C6   C11 #14    C10 #13    H3       37  37  37   5     0    -179.625     0.000   0.000   7.000   0.000
 C7   C6 #9      C11 #14    C10      37  37  37  37     0      -1.582     0.005   0.000   7.000   0.000
 C7   C6 #9      C11 #14    H4       37  37  37   5     0     178.463     0.005   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0      -0.357     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     N2       37  37  37  45     0     179.960     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      C11      37  37  37  37     0       1.580     0.005   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      37  37  37  37     0       0.358     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H3       37  37  37   5     0    -179.395     0.001   0.000   7.000   0.000
 C8   C9 #12     N2 #15     O3       37  37  45  32     0    -179.693     0.000   0.000   1.800   0.000
 C8   C9 #12     N2 #15     O4       37  37  45  32     0       0.229     0.000   0.000   1.800   0.000
 C9   C8 #11     C7 #10     H1       37  37  37   5     0     178.815     0.003   0.000   7.000   0.000
 C9   C10 #13    C11 #14    H4       37  37  37   5     0    -179.428     0.001   0.000   7.000   0.000
 C10  C9 #12     C8 #11     H2       37  37  37   5     0     179.337     0.001   0.000   7.000   0.000
 C10  C9 #12     N2 #15     O3       37  37  45  32     0       0.621     0.000   0.000   1.800   0.000
 C10  C9 #12     N2 #15     O4       37  37  45  32     0    -179.457     0.000   0.000   1.800   0.000
 C11  C6 #9      C7 #10     H1       37  37  37   5     0    -177.845     0.010   0.000   7.000   0.000
 C11  C10 #13    C9 #12     N2       37  37  37  45     0    -179.960     0.000   0.000   7.000   0.000
 N2   C9 #12     C8 #11     H2       45  37  37   5     0      -0.346     0.000   0.000   7.000   0.000
 N2   C9 #12     C10 #13    H3       45  37  37   5     0       0.287     0.000   0.000   7.000   0.000
 H1   C7 #10     C8 #11     H2        5  37  37   5     0      -0.885     0.002   0.000   7.000   0.000
 H3   C10 #13    C11 #14    H4        5  37  37   5     0       0.331     0.000   0.000   7.000   0.000
 H5   C1 #3      C2 #4      H7        5   1   1   5     0     -63.636    -0.905   0.284  -1.386   0.314
 H5   C1 #3      C2 #4      H8        5   1   1   5     0      54.738    -0.694   0.284  -1.386   0.314
 H6   C1 #3      C2 #4      H7        5   1   1   5     0      56.312    -0.736   0.284  -1.386   0.314
 H6   C1 #3      C2 #4      H8        5   1   1   5     0     174.686    -0.005   0.284  -1.386   0.314
 H7   C2 #4      C3 #5      H9        5   1   1   5     0      66.967    -0.966   0.284  -1.386   0.314
 H7   C2 #4      C3 #5      H10       5   1   1   5     0     -50.516    -0.574   0.284  -1.386   0.314
 H8   C2 #4      C3 #5      H9        5   1   1   5     0     -50.996    -0.588   0.284  -1.386   0.314
 H8   C2 #4      C3 #5      H10       5   1   1   5     0    -168.478    -0.025   0.284  -1.386   0.314
 H9   C3 #5      C4 #6      H11       5   1   1   5     0     -65.682    -0.944   0.284  -1.386   0.314
 H9   C3 #5      C4 #6      H12       5   1   1   5     0      53.722    -0.666   0.284  -1.386   0.314
 H10  C3 #5      C4 #6      H11       5   1   1   5     0      52.041    -0.619   0.284  -1.386   0.314
 H10  C3 #5      C4 #6      H12       5   1   1   5     0     171.446    -0.014   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.8929


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    85.282    33.388    66.714   -33.326    43.551     8.343

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.835    1.681    2.806   -1.125    0.000  3.914  0.070 
 C3 #5      O1 #2       2.841    0.997    1.848   -0.850    0.000  3.771  0.068 
 C4 #6      C1 #3       2.840    1.713    2.834   -1.121    7.241  3.938  0.068 
 C5 #7      C1 #3       3.545   -0.009    0.270   -0.280   10.550  3.961  0.068 
 C5 #7      C2 #4       4.208   -0.060    0.031   -0.091    0.000  3.961  0.068 
 C5 #7      C3 #5       3.740   -0.057    0.140   -0.197    0.000  3.961  0.068 
 O2 #8      O1 #2       3.447   -0.075    0.102   -0.177   12.808  3.526  0.076 
 O2 #8      C3 #5       4.245   -0.046    0.013   -0.059    0.000  3.747  0.067 
 O2 #8      C4 #6       2.793    1.123    2.015   -0.892  -14.986  3.747  0.067 
 C6 #9      O1 #2       2.785    1.967    3.137   -1.170   -2.389  3.936  0.063 
 C6 #9      C1 #3       3.991   -0.066    0.087   -0.152    1.983  4.075  0.067 
 C6 #9      C4 #6       3.803   -0.050    0.159   -0.209    1.672  4.075  0.067 
 C7 #10     N1 #1       2.984    1.350    2.338   -0.989    3.997  4.055  0.068 
 C7 #10     O1 #2       2.952    0.974    1.780   -0.807    5.234  3.936  0.063 
 C7 #10     C1 #3       3.778   -0.046    0.172   -0.218   -3.644  4.075  0.067 
 C7 #10     C4 #6       4.439   -0.054    0.022   -0.076   -3.330  4.075  0.067 
 C7 #10     O2 #8       3.543   -0.021    0.212   -0.234    5.926  3.916  0.061 
 C8 #11     N1 #1       4.356   -0.058    0.027   -0.085    3.670  4.055  0.068 
 C8 #11     O1 #2       4.129   -0.058    0.034   -0.092    3.761  3.936  0.063 
 C8 #11     C5 #7       3.807   -0.048    0.168   -0.216   -5.268  4.095  0.067 
 C9 #12     C5 #7       4.287   -0.062    0.037   -0.099    5.538  4.095  0.067 
 C9 #12     C6 #9       2.797    3.934    5.778   -1.844    1.003  4.193  0.068 
 C10 #13    C5 #7       3.779   -0.043    0.184   -0.226   -5.306  4.095  0.067 
 C10 #13    O2 #8       4.193   -0.053    0.025   -0.078    6.691  3.916  0.061 
 C10 #13    C7 #10      2.806    3.811    5.617   -1.806    1.962  4.193  0.068 
 C11 #14    N1 #1       3.684   -0.028    0.226   -0.254    3.248  4.055  0.068 
 C11 #14    O1 #2       3.910   -0.063    0.068   -0.131    3.968  3.936  0.063 
 C11 #14    O2 #8       2.825    1.535    2.540   -1.005    7.407  3.916  0.061 
 C11 #14    C8 #11      2.802    3.859    5.680   -1.821    1.965  4.193  0.068 
 N2 #15     C6 #9       4.265   -0.066    0.044   -0.109    6.016  4.115  0.069 
 N2 #15     C7 #10      3.763   -0.036    0.212   -0.248   -8.885  4.115  0.069 
 N2 #15     C11 #14     3.762   -0.036    0.213   -0.249   -8.889  4.115  0.069 
 O3 #16     C8 #11      3.587   -0.025    0.218   -0.243    5.341  3.955  0.064 
 O3 #16     C10 #13     2.743    2.510    3.875   -1.365    6.954  3.955  0.064 
 O3 #16     C11 #14     4.140   -0.060    0.036   -0.095    6.181  3.955  0.064 
 O4 #17     C7 #10      4.139   -0.060    0.036   -0.096    6.183  3.955  0.064 
 O4 #17     C8 #11      2.741    2.530    3.901   -1.371    6.960  3.955  0.064 
 O4 #17     C10 #13     3.586   -0.025    0.219   -0.244    5.343  3.955  0.064 
 H1 #18     N1 #1       2.737    0.334    0.662   -0.328   -5.801  3.563  0.030 
 H1 #18     O1 #2       2.698    0.162    0.436   -0.274   -5.718  3.325  0.035 
 H1 #18     C1 #3       3.143    0.014    0.150   -0.136    4.368  3.599  0.028 
 H1 #18     C5 #7       2.760    0.361    0.687   -0.326    7.231  3.633  0.027 
 H1 #18     C9 #12      3.402   -0.005    0.095   -0.100    1.439  3.793  0.025 
 H1 #18     C10 #13     3.893   -0.024    0.018   -0.041   -1.895  3.793  0.025 
 H1 #18     C11 #14     3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H2 #19     C6 #9       3.408   -0.005    0.093   -0.099    0.931  3.793  0.025 
 H2 #19     C10 #13     3.428   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H2 #19     C11 #14     3.890   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H2 #19     N2 #15      2.717    0.505    0.891   -0.386   12.245  3.667  0.028 
 H2 #19     O4 #17      2.457    0.759    1.289   -0.530  -10.331  3.368  0.034 
 H2 #19     H1 #18      2.460    0.065    0.212   -0.147    2.233  2.970  0.022 
 H3 #20     C6 #9       3.409   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H3 #20     C7 #10      3.894   -0.024    0.018   -0.041   -1.894  3.793  0.025 
 H3 #20     C8 #11      3.429   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H3 #20     N2 #15      2.720    0.499    0.882   -0.383   12.233  3.667  0.028 
 H3 #20     O3 #16      2.463    0.739    1.261   -0.522  -10.308  3.368  0.034 
 H4 #21     C5 #7       2.680    0.530    0.923   -0.393    7.443  3.633  0.027 
 H4 #21     O2 #8       2.586    0.274    0.613   -0.338  -10.772  3.280  0.036 
 H4 #21     C7 #10      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H4 #21     C8 #11      3.891   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H4 #21     C9 #12      3.404   -0.005    0.094   -0.099    1.438  3.793  0.025 
 H4 #21     H3 #20      2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 H5 #22     N1 #1       3.266   -0.016    0.089   -0.105    0.000  3.563  0.030 
 H5 #22     C3 #5       3.457   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H5 #22     C4 #6       3.831   -0.025    0.013   -0.037    0.000  3.599  0.028 
 H6 #23     N1 #1       2.542    0.851    1.378   -0.527    0.000  3.563  0.030 
 H6 #23     C3 #5       2.823    0.230    0.501   -0.271    0.000  3.599  0.028 
 H6 #23     C4 #6       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H6 #23     C5 #7       3.682   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H6 #23     C6 #9       4.023   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H6 #23     C7 #10      3.538   -0.018    0.059   -0.077    0.000  3.793  0.025 
 H6 #23     H1 #18      2.658   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H7 #24     N1 #1       3.797   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H7 #24     O1 #2       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H7 #24     C4 #6       3.461   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H7 #24     H5 #22      2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H7 #24     H6 #23      2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H8 #25     N1 #1       3.302   -0.020    0.077   -0.098    0.000  3.563  0.030 
 H8 #25     O1 #2       2.685    0.177    0.460   -0.283    0.000  3.325  0.035 
 H8 #25     C4 #6       2.829    0.223    0.490   -0.268    0.000  3.599  0.028 
 H8 #25     H5 #22      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H8 #25     H6 #23      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #26     N1 #1       3.394   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H9 #26     C1 #3       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H9 #26     H7 #24      2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H9 #26     H8 #25      2.427    0.087    0.247   -0.160    0.000  2.970  0.022 
 H10 #27    N1 #1       2.757    0.300    0.614   -0.314    0.000  3.563  0.030 
 H10 #27    O1 #2       3.343   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H10 #27    C1 #3       2.832    0.219    0.485   -0.266    0.000  3.599  0.028 
 H10 #27    H6 #23      2.715   -0.011    0.066   -0.078    0.000  2.970  0.022 
 H10 #27    H7 #24      2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 H10 #27    H8 #25      3.041   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H11 #28    O1 #2       3.307   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H11 #28    C1 #3       3.818   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H11 #28    C2 #4       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H11 #28    C5 #7       2.645    0.620    1.047   -0.427    0.000  3.633  0.027 
 H11 #28    O2 #8       2.543    0.355    0.731   -0.377    0.000  3.280  0.036 
 H11 #28    H9 #26      2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H11 #28    H10 #27     2.436    0.080    0.237   -0.156    0.000  2.970  0.022 
 H12 #29    O1 #2       2.583    0.335    0.697   -0.362    0.000  3.325  0.035 
 H12 #29    C1 #3       3.270   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H12 #29    C2 #4       2.843    0.206    0.464   -0.259    0.000  3.599  0.028 
 H12 #29    C5 #7       2.794    0.303    0.604   -0.301    0.000  3.633  0.027 
 H12 #29    O2 #8       3.007   -0.020    0.107   -0.127    0.000  3.280  0.036 
 H12 #29    H8 #25      2.726   -0.012    0.063   -0.076    0.000  2.970  0.022 
 H12 #29    H9 #26      2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H12 #29    H10 #27     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FICDOK

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C1 #2         1    C2 #3        63    N2 #4        66
 C3 #5        64    N3 #6        45    O1 #7        32    O2 #8        32
 C4 #9        63    O3 #10        6    C5 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C1 #2       CR     C2 #3       C5A    N2 #4       N5B 
 C3 #5       C5B    N3 #6       NO2    O1 #7       O2N    O2 #8       O2N 
 C4 #9       C5A    O3 #10      OC=C   C5 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.048    C1 #2      0.256    C2 #3      0.037    N2 #4     -0.565
 C3 #5      0.306    N3 #6      0.961    O1 #7     -0.520    O2 #8     -0.520
 C4 #9     -0.089    O3 #10    -0.343    C5 #11     0.280    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.150    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    N2 #4      0.000
 C3 #5      0.000    N3 #6      0.000    O1 #7      0.000    O2 #8      0.000
 C4 #9      0.000    O3 #10     0.000    C5 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     87.69205
 
 Bond Stretching          0.62805
 Angle Bending            7.46278
 Out-of-Plane Bending     0.00810
 Stretch-Bend             0.48720
 Bond Torsion
     Rotatable Bonds      4.42317
     Ring Bonds           0.03403
     Total Torsion        4.45720
 Nonbonded
     vdW Repulsion       21.65752
     vdW Attraction     -13.68172
     Net vdW              7.97580
 Electrostatic           66.67292
 
     RMS gradient =  2.97E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         39    1     0      1.443    1.445   -0.002     0.001     6.114
 N1 #1      C2 #3         39   63     0      1.365    1.364    0.001     0.000     6.301
 N1 #1      C4 #9         39   63     0      1.381    1.364    0.017     0.122     6.301
 C1 #2      H1 #12         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #2      H2 #13         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #2      H3 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #3      N2 #4         63   66     0      1.312    1.313   -0.001     0.001     8.326
 C2 #3      H4 #15        63    5     0      1.083    1.080    0.003     0.004     5.531
 N2 #4      C3 #5         66   64     0      1.385    1.369    0.016     0.084     4.456
 C3 #5      N3 #6         64   45     0      1.436    1.413    0.023     0.188     5.076
 C3 #5      C4 #9         64   63     0      1.390    1.377    0.013     0.084     7.118
 N3 #6      O1 #7         45   32     0      1.239    1.233    0.006     0.020     9.420
 N3 #6      O2 #8         45   32     0      1.239    1.233    0.006     0.025     9.420
 C4 #9      O3 #10        63    6     0      1.338    1.324    0.014     0.094     7.324
 O3 #10     C5 #11         6    1     0      1.421    1.418    0.003     0.002     5.047
 C5 #11     H5 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #11     H6 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #11     H7 #18         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.6280


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   39   63    0     125.453    123.380      2.073      0.079      0.854
 C1   N1 #1      C4     1   39   63    0     125.467    123.380      2.087      0.080      0.854
 C2   N1 #1      C4    63   39   63    0     109.077    109.599     -0.522      0.007      1.152
 N1   C1 #2      H1    39    1    5    0     109.577    106.299      3.278      0.187      0.811
 N1   C1 #2      H2    39    1    5    0     108.473    106.299      2.174      0.083      0.811
 N1   C1 #2      H3    39    1    5    0     108.492    106.299      2.193      0.084      0.811
 H1   C1 #2      H2     5    1    5    0     109.809    108.836      0.973      0.011      0.516
 H1   C1 #2      H3     5    1    5    0     109.754    108.836      0.918      0.009      0.516
 H2   C1 #2      H3     5    1    5    0     110.705    108.836      1.869      0.039      0.516
 N1   C2 #3      N2    39   63   66    0     111.525    110.865      0.660      0.010      1.012
 N1   C2 #3      H4    39   63    5    0     123.022    121.127      1.895      0.048      0.617
 N2   C2 #3      H4    66   63    5    0     125.453    125.134      0.319      0.001      0.643
 C2   N2 #4      C3    63   66   64    0     104.709    103.779      0.930      0.023      1.206
 N2   C3 #5      N3    66   64   45    0     118.557    113.371      5.186      0.681      1.199
 N2   C3 #5      C4    66   64   63    0     111.858    111.621      0.237      0.001      1.038
 N3   C3 #5      C4    45   64   63    0     129.586    120.063      9.523      1.821      0.981
 C3   N3 #6      O1    64   45   32    0     117.133    116.908      0.225      0.001      1.330
 C3   N3 #6      O2    64   45   32    0     117.083    116.908      0.175      0.001      1.330
 O1   N3 #6      O2    32   45   32    0     125.778    128.036     -2.258      0.167      1.467
 N1   C4 #9      C3    39   63   64    0     102.821    107.255     -4.434      0.361      0.813
 N1   C4 #9      O3    39   63    6    0     118.344    120.509     -2.165      0.129      1.234
 C3   C4 #9      O3    64   63    6    0     138.828    131.301      7.527      1.119      0.951
 C4   O3 #10     C5    63    6    1    0     118.063    109.545      8.518      2.168      1.449
 O3   C5 #11     H5     6    1    5    0     107.749    108.577     -0.828      0.012      0.781
 O3   C5 #11     H6     6    1    5    0     111.648    108.577      3.071      0.158      0.781
 O3   C5 #11     H7     6    1    5    0     110.508    108.577      1.931      0.063      0.781
 H5   C5 #11     H6     5    1    5    0     107.633    108.836     -1.203      0.017      0.516
 H5   C5 #11     H7     5    1    5    0     107.511    108.836     -1.325      0.020      0.516
 H6   C5 #11     H7     5    1    5    0     111.582    108.836      2.746      0.084      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.4628


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   39   63    0     125.453      2.073     -0.002     -0.003      0.313
 C2   N1 #1      C1    63   39    1    0     125.453      2.073      0.001      0.002      0.500
 C1   N1 #1      C4     1   39   63    0     125.467      2.087     -0.002     -0.003      0.313
 C4   N1 #1      C1    63   39    1    0     125.467      2.087      0.017      0.044      0.500
 C2   N1 #1      C4    63   39   63    0     109.077     -0.522      0.001      0.000      0.469
 C4   N1 #1      C2    63   39   63    0     109.077     -0.522      0.017     -0.010      0.469
 N1   C1 #2      H1    39    1    5    0     109.577      3.278     -0.002     -0.009      0.607
 H1   C1 #2      N1     5    1   39    0     109.577      3.278      0.000      0.000      0.092
 N1   C1 #2      H2    39    1    5    0     108.473      2.174     -0.002     -0.006      0.607
 H2   C1 #2      N1     5    1   39    0     108.473      2.174      0.000      0.000      0.092
 N1   C1 #2      H3    39    1    5    0     108.492      2.193     -0.002     -0.006      0.607
 H3   C1 #2      N1     5    1   39    0     108.492      2.193      0.000      0.000      0.092
 H1   C1 #2      H2     5    1    5    0     109.809      0.973      0.000      0.000      0.115
 H2   C1 #2      H1     5    1    5    0     109.809      0.973      0.000      0.000      0.115
 H1   C1 #2      H3     5    1    5    0     109.754      0.918      0.000      0.000      0.115
 H3   C1 #2      H1     5    1    5    0     109.754      0.918      0.000      0.000      0.115
 H2   C1 #2      H3     5    1    5    0     110.705      1.869      0.000      0.000      0.115
 H3   C1 #2      H2     5    1    5    0     110.705      1.869      0.000      0.000      0.115
 N1   C2 #3      N2    39   63   66    0     111.525      0.660      0.001      0.001      0.436
 N2   C2 #3      N1    66   63   39    0     111.525      0.660     -0.001     -0.001      0.525
 N1   C2 #3      H4    39   63    5    0     123.022      1.895      0.001      0.002      0.654
 H4   C2 #3      N1     5   63   39    0     123.022      1.895      0.003      0.000      0.009
 N2   C2 #3      H4    66   63    5    0     125.453      0.319     -0.001      0.000      0.464
 H4   C2 #3      N2     5   63   66    0     125.453      0.319      0.003      0.000      0.110
 C2   N2 #4      C3    63   66   64    0     104.709      0.930     -0.001     -0.001      0.213
 C3   N2 #4      C2    64   66   63    0     104.709      0.930      0.016     -0.007     -0.173
 N2   C3 #5      N3    66   64   45    0     118.557      5.186      0.016      0.064      0.300
 N3   C3 #5      N2    45   64   66    0     118.557      5.186      0.023      0.091      0.300
 N2   C3 #5      C4    66   64   63    0     111.858      0.237      0.016      0.001      0.078
 C4   C3 #5      N2    63   64   66    0     111.858      0.237      0.013      0.001      0.171
 N3   C3 #5      C4    45   64   63    0     129.586      9.523      0.023      0.167      0.300
 C4   C3 #5      N3    63   64   45    0     129.586      9.523      0.013      0.093      0.300
 C3   N3 #6      O1    64   45   32    0     117.133      0.225      0.023      0.004      0.300
 O1   N3 #6      C3    32   45   64    0     117.133      0.225      0.006      0.001      0.300
 C3   N3 #6      O2    64   45   32    0     117.083      0.175      0.023      0.003      0.300
 O2   N3 #6      C3    32   45   64    0     117.083      0.175      0.006      0.001      0.300
 O1   N3 #6      O2    32   45   32    0     125.778     -2.258      0.006     -0.009      0.300
 O2   N3 #6      O1    32   45   32    0     125.778     -2.258      0.006     -0.010      0.300
 N1   C4 #9      C3    39   63   64    0     102.821     -4.434      0.017     -0.079      0.422
 C3   C4 #9      N1    64   63   39    0     102.821     -4.434      0.013     -0.059      0.409
 N1   C4 #9      O3    39   63    6    0     118.344     -2.165      0.017     -0.027      0.300
 O3   C4 #9      N1     6   63   39    0     118.344     -2.165      0.014     -0.022      0.300
 C3   C4 #9      O3    64   63    6    0     138.828      7.527      0.013      0.073      0.300
 O3   C4 #9      C3     6   63   64    0     138.828      7.527      0.014      0.077      0.300
 C4   O3 #10     C5    63    6    1    0     118.063      8.518      0.014      0.087      0.300
 C5   O3 #10     C4     1    6   63    0     118.063      8.518      0.003      0.017      0.300
 O3   C5 #11     H5     6    1    5    0     107.749     -0.828      0.003     -0.002      0.436
 H5   C5 #11     O3     5    1    6    0     107.749     -0.828      0.001      0.000      0.013
 O3   C5 #11     H6     6    1    5    0     111.648      3.071      0.003      0.009      0.436
 H6   C5 #11     O3     5    1    6    0     111.648      3.071      0.001      0.000      0.013
 O3   C5 #11     H7     6    1    5    0     110.508      1.931      0.003      0.006      0.436
 H7   C5 #11     O3     5    1    6    0     110.508      1.931      0.000      0.000      0.013
 H5   C5 #11     H6     5    1    5    0     107.633     -1.203      0.001      0.000      0.115
 H6   C5 #11     H5     5    1    5    0     107.633     -1.203      0.001     -0.001      0.115
 H5   C5 #11     H7     5    1    5    0     107.511     -1.325      0.001     -0.001      0.115
 H7   C5 #11     H5     5    1    5    0     107.511     -1.325      0.000      0.000      0.115
 H6   C5 #11     H7     5    1    5    0     111.582      2.746      0.001      0.001      0.115
 H7   C5 #11     H6     5    1    5    0     111.582      2.746      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4872


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C4 #9          1 39 63 63        -0.564       0.000      0.012
 C1   N1   C4   C2 #3          1 39 63 63         0.564       0.000      0.012
 C2   N1   C4   C1 #2         63 39 63  1        -0.486       0.000      0.012
 N1   C2   N2   H4 #15        39 63 66  5         0.000       0.000      0.068
 N1   C2   H4   N2 #4         39 63  5 66         0.000       0.000      0.068
 N2   C2   H4   N1 #1         66 63  5 39         0.000       0.000      0.068
 N2   C3   N3   C4 #9         66 64 45 63         0.070       0.000      0.040
 N2   C3   C4   N3 #6         66 64 63 45        -0.066       0.000      0.040
 N3   C3   C4   N2 #4         45 64 63 66         0.079       0.000      0.040
 C3   N3   O1   O2 #8         64 45 32 32        -0.713       0.002      0.150
 C3   N3   O2   O1 #7         64 45 32 32         0.713       0.002      0.150
 O1   N3   O2   C3 #5         32 45 32 64        -0.782       0.002      0.150
 N1   C4   C3   O3 #10        39 63 64  6        -0.719       0.001      0.050
 N1   C4   O3   C3 #5         39 63  6 64         0.796       0.001      0.050
 C3   C4   O3   N1 #1         64 63  6 39        -1.065       0.001      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0081


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #3      N2 #4      C3       39  63  66  64     0       0.144     0.000   0.000   7.000   0.000
 N1   C4 #9      C3 #5      N2       39  63  64  66     0       1.016     0.002   0.000   7.000   0.000
 N1   C4 #9      C3 #5      N3       39  63  64  45     0    -178.898     0.003   0.000   7.000   0.000
 N1   C4 #9      O3 #10     C5       39  63   6   1     0    -176.234     0.016   0.000   3.600   0.000
 C1   N1 #1      C2 #3      N2        1  39  63  66     0     179.902     0.000   0.000   4.000   0.000
 C1   N1 #1      C2 #3      H4        1  39  63   5     0      -0.076     0.000   0.000   4.000   0.000
 C1   N1 #1      C4 #9      C3        1  39  63  64     0     179.704     0.000   0.000   4.000   0.000
 C1   N1 #1      C4 #9      O3        1  39  63   6     0      -1.113     0.002   0.000   4.000   0.000
 C2   N1 #1      C1 #2      H1       63  39   1   5     0       1.531    -0.113   0.000   0.000  -0.113
 C2   N1 #1      C1 #2      H2       63  39   1   5     0    -118.338    -0.113   0.000   0.000  -0.113
 C2   N1 #1      C1 #2      H3       63  39   1   5     0     121.345    -0.113   0.000   0.000  -0.113
 C2   N1 #1      C4 #9      C3       63  39  63  64     0      -0.894     0.001   0.000   4.000   0.000
 C2   N1 #1      C4 #9      O3       63  39  63   6     0     178.290     0.004   0.000   4.000   0.000
 C2   N2 #4      C3 #5      N3       63  66  64  45     0     179.178     0.001   0.000   7.000   0.000
 C2   N2 #4      C3 #5      C4       63  66  64  63     0      -0.747     0.001   0.000   7.000   0.000
 N2   C2 #3      N1 #1      C4       66  63  39  63     0       0.499     0.000   0.000   4.000   0.000
 N2   C3 #5      N3 #6      O1       66  64  45  32     0      54.282     1.187   0.000   1.800   0.000
 N2   C3 #5      N3 #6      O2       66  64  45  32     0    -126.519     1.163   0.000   1.800   0.000
 N2   C3 #5      C4 #9      O3       66  64  63   6     0    -177.892     0.009   0.000   7.000   0.000
 C3   N2 #4      C2 #3      H4       64  66  63   5     0    -179.879     0.000   0.000   7.000   0.000
 C3   C4 #9      O3 #10     C5       64  63   6   1     0       2.557     0.007   0.000   3.600   0.000
 N3   C3 #5      C4 #9      O3       45  64  63   6     0       2.193     0.010   0.000   7.000   0.000
 O1   N3 #6      C3 #5      C4       32  45  64  63     0    -125.809     1.184   0.000   1.800   0.000
 O2   N3 #6      C3 #5      C4       32  45  64  63     0      53.390     1.160   0.000   1.800   0.000
 C4   N1 #1      C1 #2      H1       63  39   1   5     0    -179.161     0.000   0.000   0.000  -0.113
 C4   N1 #1      C1 #2      H2       63  39   1   5     0      60.969     0.000   0.000   0.000  -0.113
 C4   N1 #1      C1 #2      H3       63  39   1   5     0     -59.348     0.000   0.000   0.000  -0.113
 C4   N1 #1      C2 #3      H4       63  39  63   5     0    -179.479     0.000   0.000   4.000   0.000
 C4   O3 #10     C5 #11     H5       63   6   1   5     0     169.668     0.014   0.000   0.000   0.200
 C4   O3 #10     C5 #11     H6       63   6   1   5     0      51.683     0.009   0.000   0.000   0.200
 C4   O3 #10     C5 #11     H7       63   6   1   5     0     -73.137     0.023   0.000   0.000   0.200

   TOTAL TORSION STRAIN ENERGY =     4.4572


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    79.072     7.976    21.658   -13.682    66.673     4.423

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      C1 #2       3.597   -0.059    0.132   -0.191   -9.866  3.795  0.067 
 C3 #5      C1 #2       3.576    0.023    0.335   -0.311    5.376  4.075  0.067 
 N3 #6      N1 #1       3.583   -0.009    0.290   -0.299    3.136  4.006  0.072 
 N3 #6      C2 #3       3.491    0.114    0.518   -0.404    2.467  4.115  0.069 
 O1 #7      N1 #1       4.360   -0.047    0.013   -0.060   -1.864  3.823  0.071 
 O1 #7      C2 #3       4.050   -0.063    0.047   -0.110   -1.537  3.955  0.064 
 O1 #7      N2 #4       2.868    0.520    1.193   -0.673   25.093  3.620  0.074 
 O2 #8      N1 #1       4.213   -0.055    0.020   -0.075   -1.928  3.823  0.071 
 O2 #8      C2 #3       4.322   -0.052    0.020   -0.072   -1.442  3.955  0.064 
 O2 #8      N2 #4       3.374   -0.055    0.180   -0.235   21.380  3.620  0.074 
 C4 #9      O1 #7       3.475    0.020    0.319   -0.299    3.255  3.955  0.064 
 C4 #9      O2 #8       3.047    0.693    1.391   -0.698    3.705  3.955  0.064 
 O3 #10     C1 #2       2.853    0.940    1.767   -0.827   -7.521  3.771  0.068 
 O3 #10     C2 #3       3.485    0.007    0.284   -0.277   -0.882  3.936  0.063 
 O3 #10     N2 #4       3.630   -0.073    0.064   -0.138   13.124  3.590  0.074 
 O3 #10     N3 #6       3.320    0.050    0.397   -0.347  -24.361  3.827  0.069 
 O3 #10     O2 #8       3.468   -0.073    0.118   -0.191   16.836  3.590  0.076 
 C5 #11     N1 #1       3.629   -0.038    0.209   -0.247    0.902  3.961  0.070 
 C5 #11     C1 #2       4.273   -0.056    0.024   -0.079    5.498  3.938  0.068 
 C5 #11     C2 #3       4.595   -0.047    0.014   -0.060    0.731  4.075  0.067 
 C5 #11     C3 #5       3.071    0.971    1.802   -0.831    6.841  4.075  0.067 
 C5 #11     N3 #6       3.208    0.370    0.940   -0.570   27.425  3.984  0.070 
 C5 #11     O1 #7       4.079   -0.059    0.027   -0.086  -11.709  3.795  0.069 
 C5 #11     O2 #8       3.038    0.406    0.991   -0.585  -15.658  3.795  0.069 
 H1 #12     C2 #3       2.602    1.074    1.632   -0.558    0.000  3.793  0.025 
 H1 #12     C4 #9       3.385   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H2 #13     C2 #3       3.173    0.059    0.216   -0.157    0.000  3.793  0.025 
 H2 #13     C3 #5       3.981   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H2 #13     C4 #9       2.814    0.440    0.779   -0.339    0.000  3.793  0.025 
 H2 #13     O3 #10      2.846    0.044    0.238   -0.194    0.000  3.325  0.035 
 H3 #14     C2 #3       3.190    0.052    0.203   -0.152    0.000  3.793  0.025 
 H3 #14     C3 #5       3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H3 #14     C4 #9       2.804    0.460    0.807   -0.347    0.000  3.793  0.025 
 H3 #14     O3 #10      2.840    0.047    0.244   -0.197    0.000  3.325  0.035 
 H4 #15     C1 #2       2.805    0.254    0.537   -0.283    3.345  3.599  0.028 
 H4 #15     C3 #5       3.193    0.051    0.201   -0.151    3.528  3.793  0.025 
 H4 #15     C4 #9       3.269    0.024    0.153   -0.129   -0.997  3.793  0.025 
 H4 #15     H1 #12      2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H5 #16     C4 #9       3.253    0.029    0.162   -0.134    0.000  3.793  0.025 
 H6 #17     C3 #5       2.983    0.193    0.426   -0.233    0.000  3.793  0.025 
 H6 #17     N3 #6       2.844    0.270    0.558   -0.288    0.000  3.667  0.028 
 H6 #17     O1 #7       3.430   -0.034    0.027   -0.061    0.000  3.368  0.034 
 H6 #17     O2 #8       2.895    0.037    0.222   -0.185    0.000  3.368  0.034 
 H6 #17     C4 #9       2.638    0.931    1.443   -0.512    0.000  3.793  0.025 
 H7 #18     C3 #5       3.220    0.040    0.182   -0.142    0.000  3.793  0.025 
 H7 #18     N3 #6       3.108    0.047    0.209   -0.162    0.000  3.667  0.028 
 H7 #18     O2 #8       2.531    0.522    0.961   -0.438    0.000  3.368  0.034 
 H7 #18     C4 #9       2.767    0.541    0.919   -0.377    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIFGUW

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    O2 #3         6    C1 #4        22
 C2 #5        22    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13       1    C11 #14       1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 H15 #29       5    H16 #30       5    H17 #31       5    H18 #32       5
 H19 #33       5    H20 #34       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    O2 #3       OR     C1 #4       CR3R
 C2 #5       CR3R   C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     CR     C11 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 H15 #29     HC     H16 #30     HC     H17 #31     HC     H18 #32     HC  
 H19 #33     HC     H20 #34     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.211    O1 #2     -0.500    O2 #3     -0.296    C1 #4      0.149
 C2 #5     -0.047    C3 #6      0.095    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.095    C7 #10     0.000    C8 #11     0.194    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H1 #15     0.100    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000    H16 #30    0.000    H17 #31    0.000    H18 #32    0.000
 H19 #33    0.000    H20 #34    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000    H16 #30    0.000    H17 #31    0.000    H18 #32    0.000
 H19 #33    0.000    H20 #34    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.81489
 
 Bond Stretching          3.48530
 Angle Bending            7.05745
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.35693
 Bond Torsion
     Rotatable Bonds      0.41191
     Ring Bonds           8.18651
     Total Torsion        8.59842
 Nonbonded
     vdW Repulsion       56.67448
     vdW Attraction     -36.59752
     Net vdW             20.07696
 Electrostatic            2.95368
 
     RMS gradient =  2.24E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         17    7     0      1.500    1.500    0.000     0.000     8.770
 S1 #1      C1 #4         17   22     0      1.815    1.844   -0.029     0.160     2.566
 S1 #1      C8 #11        17    1     0      1.807    1.813   -0.006     0.008     2.841
 O2 #3      C1 #4          6   22     0      1.434    1.433    0.001     0.000     4.556
 O2 #3      C2 #5          6   22     0      1.435    1.433    0.002     0.002     4.556
 C1 #4      C2 #5         22   22     0      1.505    1.499    0.006     0.011     3.969
 C1 #4      C6 #9         22    1     0      1.489    1.482    0.007     0.014     4.286
 C2 #5      C3 #6         22    1     0      1.512    1.482    0.030     0.263     4.286
 C2 #5      H1 #15        22    5     0      1.083    1.082    0.001     0.000     5.191
 C3 #6      C4 #7          1    1     0      1.555    1.508    0.047     0.605     4.258
 C3 #6      C7 #10         1    1     0      1.546    1.508    0.038     0.401     4.258
 C3 #6      C11 #14        1    1     0      1.543    1.508    0.035     0.349     4.258
 C4 #7      C5 #8          1    1     0      1.553    1.508    0.045     0.569     4.258
 C4 #7      H2 #16         1    5     0      1.099    1.093    0.006     0.011     4.766
 C4 #7      H3 #17         1    5     0      1.100    1.093    0.007     0.018     4.766
 C5 #8      C6 #9          1    1     0      1.545    1.508    0.037     0.396     4.258
 C5 #8      C9 #12         1    1     0      1.544    1.508    0.036     0.371     4.258
 C5 #8      C10 #13        1    1     0      1.538    1.508    0.030     0.258     4.258
 C6 #9      H4 #18         1    5     0      1.097    1.093    0.004     0.006     4.766
 C6 #9      H5 #19         1    5     0      1.099    1.093    0.006     0.011     4.766
 C7 #10     H6 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #10     H7 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H8 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #11     H9 #23         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #11     H10 #24        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #11     H11 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #12     H12 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H13 #27        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H14 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #13    H15 #29        1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #13    H16 #30        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #13    H17 #31        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #14    H18 #32        1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #14    H19 #33        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C11 #14    H20 #34        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.4853


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17   22    0     106.199    104.928      1.271      0.051      1.449
 O1   S1 #1      C8     7   17    1    0     108.031    107.104      0.927      0.026      1.408
 C1   S1 #1      C8    22   17    1    0      96.625     92.591      4.034      0.493      1.423
 C1   O2 #3      C2    22    6   22    3      63.270     58.680      4.590      0.108      0.242
 S1   C1 #4      O2    17   22    6    0     110.696    108.583      2.113      0.128      1.328
 S1   C1 #4      C2    17   22   22    0     115.614    111.106      4.508      0.444      1.029
 S1   C1 #4      C6    17   22    1    0     118.107    109.087      9.020      1.788      1.070
 O2   C1 #4      C2     6   22   22    3      58.407     60.711     -2.304      0.024      0.205
 O2   C1 #4      C6     6   22    1    0     114.505    113.545      0.960      0.024      1.179
 C2   C1 #4      C6    22   22    1    0     123.353    118.246      5.107      0.480      0.871
 O2   C2 #5      C1     6   22   22    3      58.322     60.711     -2.389      0.026      0.205
 O2   C2 #5      C3     6   22    1    0     115.297    113.545      1.752      0.078      1.179
 O2   C2 #5      H1     6   22    5    0     116.682    117.836     -1.154      0.020      0.683
 C1   C2 #5      C3    22   22    1    0     121.052    118.246      2.806      0.147      0.871
 C1   C2 #5      H1    22   22    5    0     120.156    117.875      2.281      0.065      0.583
 C3   C2 #5      H1     1   22    5    0     113.644    111.788      1.856      0.045      0.604
 C2   C3 #6      C4    22    1    1    0     111.987    110.125      1.862      0.075      1.001
 C2   C3 #6      C7    22    1    1    0     109.159    110.125     -0.966      0.021      1.001
 C2   C3 #6      C11   22    1    1    0     109.417    110.125     -0.708      0.011      1.001
 C4   C3 #6      C7     1    1    1    0     108.482    109.608     -1.126      0.024      0.851
 C4   C3 #6      C11    1    1    1    0     111.001    109.608      1.393      0.036      0.851
 C7   C3 #6      C11    1    1    1    0     106.630    109.608     -2.978      0.169      0.851
 C3   C4 #7      C5     1    1    1    0     117.032    109.608      7.424      0.975      0.851
 C3   C4 #7      H2     1    1    5    0     109.485    110.549     -1.064      0.016      0.636
 C3   C4 #7      H3     1    1    5    0     107.985    110.549     -2.564      0.093      0.636
 C5   C4 #7      H2     1    1    5    0     109.713    110.549     -0.836      0.010      0.636
 C5   C4 #7      H3     1    1    5    0     106.801    110.549     -3.748      0.201      0.636
 H2   C4 #7      H3     5    1    5    0     105.123    108.836     -3.713      0.160      0.516
 C4   C5 #8      C6     1    1    1    0     109.860    109.608      0.252      0.001      0.851
 C4   C5 #8      C9     1    1    1    0     108.093    109.608     -1.515      0.043      0.851
 C4   C5 #8      C10    1    1    1    0     112.829    109.608      3.221      0.189      0.851
 C6   C5 #8      C9     1    1    1    0     108.618    109.608     -0.990      0.018      0.851
 C6   C5 #8      C10    1    1    1    0     109.855    109.608      0.247      0.001      0.851
 C9   C5 #8      C10    1    1    1    0     107.460    109.608     -2.148      0.087      0.851
 C1   C6 #9      C5    22    1    1    0     112.136    110.125      2.011      0.088      1.001
 C1   C6 #9      H4    22    1    5    0     111.675    110.380      1.295      0.022      0.618
 C1   C6 #9      H5    22    1    5    0     108.461    110.380     -1.919      0.051      0.618
 C5   C6 #9      H4     1    1    5    0     109.066    110.549     -1.483      0.031      0.636
 C5   C6 #9      H5     1    1    5    0     109.690    110.549     -0.859      0.010      0.636
 H4   C6 #9      H5     5    1    5    0     105.594    108.836     -3.242      0.122      0.516
 C3   C7 #10     H6     1    1    5    0     111.174    110.549      0.625      0.005      0.636
 C3   C7 #10     H7     1    1    5    0     111.209    110.549      0.660      0.006      0.636
 C3   C7 #10     H8     1    1    5    0     111.471    110.549      0.922      0.012      0.636
 H6   C7 #10     H7     5    1    5    0     108.036    108.836     -0.800      0.007      0.516
 H6   C7 #10     H8     5    1    5    0     106.994    108.836     -1.842      0.039      0.516
 H7   C7 #10     H8     5    1    5    0     107.765    108.836     -1.071      0.013      0.516
 S1   C8 #11     H9    17    1    5    0     110.531    107.944      2.587      0.091      0.634
 S1   C8 #11     H10   17    1    5    0     109.820    107.944      1.876      0.048      0.634
 S1   C8 #11     H11   17    1    5    0     108.341    107.944      0.397      0.002      0.634
 H9   C8 #11     H10    5    1    5    0     110.137    108.836      1.301      0.019      0.516
 H9   C8 #11     H11    5    1    5    0     108.979    108.836      0.143      0.000      0.516
 H10  C8 #11     H11    5    1    5    0     108.991    108.836      0.155      0.000      0.516
 C5   C9 #12     H12    1    1    5    0     111.252    110.549      0.703      0.007      0.636
 C5   C9 #12     H13    1    1    5    0     111.076    110.549      0.527      0.004      0.636
 C5   C9 #12     H14    1    1    5    0     111.353    110.549      0.804      0.009      0.636
 H12  C9 #12     H13    5    1    5    0     107.792    108.836     -1.044      0.012      0.516
 H12  C9 #12     H14    5    1    5    0     107.501    108.836     -1.335      0.020      0.516
 H13  C9 #12     H14    5    1    5    0     107.686    108.836     -1.150      0.015      0.516
 C5   C10 #13    H15    1    1    5    0     110.931    110.549      0.382      0.002      0.636
 C5   C10 #13    H16    1    1    5    0     112.313    110.549      1.764      0.043      0.636
 C5   C10 #13    H17    1    1    5    0     111.187    110.549      0.638      0.006      0.636
 H15  C10 #13    H16    5    1    5    0     106.213    108.836     -2.623      0.079      0.516
 H15  C10 #13    H17    5    1    5    0     107.445    108.836     -1.391      0.022      0.516
 H16  C10 #13    H17    5    1    5    0     108.503    108.836     -0.333      0.001      0.516
 C3   C11 #14    H18    1    1    5    0     110.851    110.549      0.302      0.001      0.636
 C3   C11 #14    H19    1    1    5    0     112.716    110.549      2.167      0.064      0.636
 C3   C11 #14    H20    1    1    5    0     111.359    110.549      0.810      0.009      0.636
 H18  C11 #14    H19    5    1    5    0     106.116    108.836     -2.720      0.085      0.516
 H18  C11 #14    H20    5    1    5    0     107.451    108.836     -1.385      0.022      0.516
 H19  C11 #14    H20    5    1    5    0     108.064    108.836     -0.772      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.0575


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17   22    0     106.199      1.271      0.000      0.000      0.300
 C1   S1 #1      O1    22   17    7    0     106.199      1.271     -0.029     -0.027      0.300
 O1   S1 #1      C8     7   17    1    0     108.031      0.927      0.000      0.000      0.300
 C8   S1 #1      O1     1   17    7    0     108.031      0.927     -0.006     -0.004      0.300
 C1   S1 #1      C8    22   17    1    0      96.625      4.034     -0.029     -0.087      0.300
 C8   S1 #1      C1     1   17   22    0      96.625      4.034     -0.006     -0.019      0.300
 C1   O2 #3      C2    22    6   22    5      63.270      4.590      0.001      0.004      0.300
 C2   O2 #3      C1    22    6   22    5      63.270      4.590      0.002      0.009      0.300
 S1   C1 #4      O2    17   22    6    0     110.696      2.113     -0.029     -0.076      0.500
 O2   C1 #4      S1     6   22   17    0     110.696      2.113      0.001      0.002      0.300
 S1   C1 #4      C2    17   22   22    0     115.614      4.508     -0.029     -0.162      0.500
 C2   C1 #4      S1    22   22   17    0     115.614      4.508      0.006      0.021      0.300
 S1   C1 #4      C6    17   22    1    0     118.107      9.020     -0.029     -0.324      0.500
 C6   C1 #4      S1     1   22   17    0     118.107      9.020      0.007      0.047      0.300
 O2   C1 #4      C2     6   22   22    5      58.407     -2.304      0.001     -0.002      0.300
 C2   C1 #4      O2    22   22    6    5      58.407     -2.304      0.006     -0.011      0.300
 O2   C1 #4      C6     6   22    1    0     114.505      0.960      0.001      0.001      0.300
 C6   C1 #4      O2     1   22    6    0     114.505      0.960      0.007      0.005      0.300
 C2   C1 #4      C6    22   22    1    0     123.353      5.107      0.006      0.003      0.039
 C6   C1 #4      C2     1   22   22    0     123.353      5.107      0.007      0.018      0.199
 O2   C2 #5      C1     6   22   22    5      58.322     -2.389      0.002     -0.004      0.300
 C1   C2 #5      O2    22   22    6    5      58.322     -2.389      0.006     -0.011      0.300
 O2   C2 #5      C3     6   22    1    0     115.297      1.752      0.002      0.003      0.300
 C3   C2 #5      O2     1   22    6    0     115.297      1.752      0.030      0.040      0.300
 O2   C2 #5      H1     6   22    5    0     116.682     -1.154      0.002     -0.002      0.300
 H1   C2 #5      O2     5   22    6    0     116.682     -1.154      0.001      0.000      0.100
 C1   C2 #5      C3    22   22    1    0     121.052      2.806      0.006      0.002      0.039
 C3   C2 #5      C1     1   22   22    0     121.052      2.806      0.030      0.042      0.199
 C1   C2 #5      H1    22   22    5    0     120.156      2.281      0.006      0.004      0.108
 H1   C2 #5      C1     5   22   22    0     120.156      2.281      0.001      0.001      0.181
 C3   C2 #5      H1     1   22    5    0     113.644      1.856      0.030      0.009      0.067
 H1   C2 #5      C3     5   22    1    0     113.644      1.856      0.001      0.001      0.174
 C2   C3 #6      C4    22    1    1    0     111.987      1.862      0.030      0.042      0.300
 C4   C3 #6      C2     1    1   22    0     111.987      1.862      0.047      0.065      0.300
 C2   C3 #6      C7    22    1    1    0     109.159     -0.966      0.030     -0.022      0.300
 C7   C3 #6      C2     1    1   22    0     109.159     -0.966      0.038     -0.027      0.300
 C2   C3 #6      C11   22    1    1    0     109.417     -0.708      0.030     -0.016      0.300
 C11  C3 #6      C2     1    1   22    0     109.417     -0.708      0.035     -0.019      0.300
 C4   C3 #6      C7     1    1    1    0     108.482     -1.126      0.047     -0.027      0.206
 C7   C3 #6      C4     1    1    1    0     108.482     -1.126      0.038     -0.022      0.206
 C4   C3 #6      C11    1    1    1    0     111.001      1.393      0.047      0.034      0.206
 C11  C3 #6      C4     1    1    1    0     111.001      1.393      0.035      0.025      0.206
 C7   C3 #6      C11    1    1    1    0     106.630     -2.978      0.038     -0.058      0.206
 C11  C3 #6      C7     1    1    1    0     106.630     -2.978      0.035     -0.054      0.206
 C3   C4 #7      C5     1    1    1    0     117.032      7.424      0.047      0.179      0.206
 C5   C4 #7      C3     1    1    1    0     117.032      7.424      0.045      0.173      0.206
 C3   C4 #7      H2     1    1    5    0     109.485     -1.064      0.047     -0.028      0.227
 H2   C4 #7      C3     5    1    1    0     109.485     -1.064      0.006     -0.001      0.070
 C3   C4 #7      H3     1    1    5    0     107.985     -2.564      0.047     -0.068      0.227
 H3   C4 #7      C3     5    1    1    0     107.985     -2.564      0.007     -0.003      0.070
 C5   C4 #7      H2     1    1    5    0     109.713     -0.836      0.045     -0.021      0.227
 H2   C4 #7      C5     5    1    1    0     109.713     -0.836      0.006     -0.001      0.070
 C5   C4 #7      H3     1    1    5    0     106.801     -3.748      0.045     -0.096      0.227
 H3   C4 #7      C5     5    1    1    0     106.801     -3.748      0.007     -0.005      0.070
 H2   C4 #7      H3     5    1    5    0     105.123     -3.713      0.006     -0.006      0.115
 H3   C4 #7      H2     5    1    5    0     105.123     -3.713      0.007     -0.008      0.115
 C4   C5 #8      C6     1    1    1    0     109.860      0.252      0.045      0.006      0.206
 C6   C5 #8      C4     1    1    1    0     109.860      0.252      0.037      0.005      0.206
 C4   C5 #8      C9     1    1    1    0     108.093     -1.515      0.045     -0.035      0.206
 C9   C5 #8      C4     1    1    1    0     108.093     -1.515      0.036     -0.028      0.206
 C4   C5 #8      C10    1    1    1    0     112.829      3.221      0.045      0.075      0.206
 C10  C5 #8      C4     1    1    1    0     112.829      3.221      0.030      0.050      0.206
 C6   C5 #8      C9     1    1    1    0     108.618     -0.990      0.037     -0.019      0.206
 C9   C5 #8      C6     1    1    1    0     108.618     -0.990      0.036     -0.018      0.206
 C6   C5 #8      C10    1    1    1    0     109.855      0.247      0.037      0.005      0.206
 C10  C5 #8      C6     1    1    1    0     109.855      0.247      0.030      0.004      0.206
 C9   C5 #8      C10    1    1    1    0     107.460     -2.148      0.036     -0.040      0.206
 C10  C5 #8      C9     1    1    1    0     107.460     -2.148      0.030     -0.033      0.206
 C1   C6 #9      C5    22    1    1    0     112.136      2.011      0.007      0.010      0.300
 C5   C6 #9      C1     1    1   22    0     112.136      2.011      0.037      0.057      0.300
 C1   C6 #9      H4    22    1    5    0     111.675      1.295      0.007      0.006      0.267
 H4   C6 #9      C1     5    1   22    0     111.675      1.295      0.004      0.001      0.055
 C1   C6 #9      H5    22    1    5    0     108.461     -1.919      0.007     -0.009      0.267
 H5   C6 #9      C1     5    1   22    0     108.461     -1.919      0.006     -0.001      0.055
 C5   C6 #9      H4     1    1    5    0     109.066     -1.483      0.037     -0.032      0.227
 H4   C6 #9      C5     5    1    1    0     109.066     -1.483      0.004     -0.001      0.070
 C5   C6 #9      H5     1    1    5    0     109.690     -0.859      0.037     -0.018      0.227
 H5   C6 #9      C5     5    1    1    0     109.690     -0.859      0.006     -0.001      0.070
 H4   C6 #9      H5     5    1    5    0     105.594     -3.242      0.004     -0.004      0.115
 H5   C6 #9      H4     5    1    5    0     105.594     -3.242      0.006     -0.005      0.115
 C3   C7 #10     H6     1    1    5    0     111.174      0.625      0.038      0.013      0.227
 H6   C7 #10     C3     5    1    1    0     111.174      0.625      0.003      0.000      0.070
 C3   C7 #10     H7     1    1    5    0     111.209      0.660      0.038      0.014      0.227
 H7   C7 #10     C3     5    1    1    0     111.209      0.660      0.003      0.000      0.070
 C3   C7 #10     H8     1    1    5    0     111.471      0.922      0.038      0.020      0.227
 H8   C7 #10     C3     5    1    1    0     111.471      0.922      0.003      0.000      0.070
 H6   C7 #10     H7     5    1    5    0     108.036     -0.800      0.003     -0.001      0.115
 H7   C7 #10     H6     5    1    5    0     108.036     -0.800      0.003     -0.001      0.115
 H6   C7 #10     H8     5    1    5    0     106.994     -1.842      0.003     -0.002      0.115
 H8   C7 #10     H6     5    1    5    0     106.994     -1.842      0.003     -0.002      0.115
 H7   C7 #10     H8     5    1    5    0     107.765     -1.071      0.003     -0.001      0.115
 H8   C7 #10     H7     5    1    5    0     107.765     -1.071      0.003     -0.001      0.115
 S1   C8 #11     H9    17    1    5    0     110.531      2.587     -0.006     -0.014      0.350
 H9   C8 #11     S1     5    1   17    0     110.531      2.587     -0.001      0.000      0.050
 S1   C8 #11     H10   17    1    5    0     109.820      1.876     -0.006     -0.010      0.350
 H10  C8 #11     S1     5    1   17    0     109.820      1.876     -0.001      0.000      0.050
 S1   C8 #11     H11   17    1    5    0     108.341      0.397     -0.006     -0.002      0.350
 H11  C8 #11     S1     5    1   17    0     108.341      0.397      0.000      0.000      0.050
 H9   C8 #11     H10    5    1    5    0     110.137      1.301     -0.001      0.000      0.115
 H10  C8 #11     H9     5    1    5    0     110.137      1.301     -0.001      0.000      0.115
 H9   C8 #11     H11    5    1    5    0     108.979      0.143     -0.001      0.000      0.115
 H11  C8 #11     H9     5    1    5    0     108.979      0.143      0.000      0.000      0.115
 H10  C8 #11     H11    5    1    5    0     108.991      0.155     -0.001      0.000      0.115
 H11  C8 #11     H10    5    1    5    0     108.991      0.155      0.000      0.000      0.115
 C5   C9 #12     H12    1    1    5    0     111.252      0.703      0.036      0.014      0.227
 H12  C9 #12     C5     5    1    1    0     111.252      0.703      0.003      0.000      0.070
 C5   C9 #12     H13    1    1    5    0     111.076      0.527      0.036      0.011      0.227
 H13  C9 #12     C5     5    1    1    0     111.076      0.527      0.003      0.000      0.070
 C5   C9 #12     H14    1    1    5    0     111.353      0.804      0.036      0.017      0.227
 H14  C9 #12     C5     5    1    1    0     111.353      0.804      0.003      0.000      0.070
 H12  C9 #12     H13    5    1    5    0     107.792     -1.044      0.003     -0.001      0.115
 H13  C9 #12     H12    5    1    5    0     107.792     -1.044      0.003     -0.001      0.115
 H12  C9 #12     H14    5    1    5    0     107.501     -1.335      0.003     -0.001      0.115
 H14  C9 #12     H12    5    1    5    0     107.501     -1.335      0.003     -0.001      0.115
 H13  C9 #12     H14    5    1    5    0     107.686     -1.150      0.003     -0.001      0.115
 H14  C9 #12     H13    5    1    5    0     107.686     -1.150      0.003     -0.001      0.115
 C5   C10 #13    H15    1    1    5    0     110.931      0.382      0.030      0.007      0.227
 H15  C10 #13    C5     5    1    1    0     110.931      0.382      0.004      0.000      0.070
 C5   C10 #13    H16    1    1    5    0     112.313      1.764      0.030      0.030      0.227
 H16  C10 #13    C5     5    1    1    0     112.313      1.764      0.000      0.000      0.070
 C5   C10 #13    H17    1    1    5    0     111.187      0.638      0.030      0.011      0.227
 H17  C10 #13    C5     5    1    1    0     111.187      0.638      0.002      0.000      0.070
 H15  C10 #13    H16    5    1    5    0     106.213     -2.623      0.004     -0.003      0.115
 H16  C10 #13    H15    5    1    5    0     106.213     -2.623      0.000      0.000      0.115
 H15  C10 #13    H17    5    1    5    0     107.445     -1.391      0.004     -0.001      0.115
 H17  C10 #13    H15    5    1    5    0     107.445     -1.391      0.002     -0.001      0.115
 H16  C10 #13    H17    5    1    5    0     108.503     -0.333      0.000      0.000      0.115
 H17  C10 #13    H16    5    1    5    0     108.503     -0.333      0.002      0.000      0.115
 C3   C11 #14    H18    1    1    5    0     110.851      0.302      0.035      0.006      0.227
 H18  C11 #14    C3     5    1    1    0     110.851      0.302      0.004      0.000      0.070
 C3   C11 #14    H19    1    1    5    0     112.716      2.167      0.035      0.043      0.227
 H19  C11 #14    C3     5    1    1    0     112.716      2.167     -0.002     -0.001      0.070
 C3   C11 #14    H20    1    1    5    0     111.359      0.810      0.035      0.016      0.227
 H20  C11 #14    C3     5    1    1    0     111.359      0.810      0.003      0.000      0.070
 H18  C11 #14    H19    5    1    5    0     106.116     -2.720      0.004     -0.003      0.115
 H19  C11 #14    H18    5    1    5    0     106.116     -2.720     -0.002      0.001      0.115
 H18  C11 #14    H20    5    1    5    0     107.451     -1.385      0.004     -0.002      0.115
 H20  C11 #14    H18    5    1    5    0     107.451     -1.385      0.003     -0.001      0.115
 H19  C11 #14    H20    5    1    5    0     108.064     -0.772     -0.002      0.000      0.115
 H20  C11 #14    H19    5    1    5    0     108.064     -0.772      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3569


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   C1   C8 #11         7 17 22  1       -68.032       0.000      0.000
 O1   S1   C8   C1 #4          7 17  1 22        69.483       0.000      0.000
 C1   S1   C8   O1 #2         22 17  1  7       -63.710       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      O2 #3      C2       17  22   6  22     0     108.070     0.197   0.000   0.000   0.217
 S1   C1 #4      C2 #5      O2       17  22  22   6     0     -99.513     0.174   0.000   0.000   0.236
 S1   C1 #4      C2 #5      C3       17  22  22   1     0     158.097     0.069   0.000   0.000   0.236
 S1   C1 #4      C2 #5      H1       17  22  22   5     0       5.067     0.232   0.000   0.000   0.236
 S1   C1 #4      C6 #9      C5       17  22   1   1     0    -136.385     0.195   0.000   0.000   0.236
 S1   C1 #4      C6 #9      H4       17  22   1   5     0     -13.622     0.207   0.000   0.000   0.236
 S1   C1 #4      C6 #9      H5       17  22   1   5     0     102.332     0.189   0.000   0.000   0.236
 O1   S1 #1      C1 #4      O2        7  17  22   6     0     179.127     0.000   0.000   0.000   0.000
 O1   S1 #1      C1 #4      C2        7  17  22  22     0    -116.972     0.000   0.000   0.000   0.000
 O1   S1 #1      C1 #4      C6        7  17  22   1     0      44.342     0.000   0.000   0.000   0.000
 O1   S1 #1      C8 #11     H9        7  17   1   5     0     -50.364     0.013   0.000   0.000   0.212
 O1   S1 #1      C8 #11     H10       7  17   1   5     0    -172.082     0.009   0.000   0.000   0.212
 O1   S1 #1      C8 #11     H11       7  17   1   5     0      68.978     0.011   0.000   0.000   0.212
 O2   C1 #4      S1 #1      C8        6  22  17   1     0      68.135     0.000   0.000   0.000   0.000
 O2   C1 #4      C2 #5      C3        6  22  22   1     0    -102.390     0.189   0.000   0.000   0.236
 O2   C1 #4      C2 #5      H1        6  22  22   5     0     104.580     0.200   0.000   0.000   0.236
 O2   C1 #4      C6 #9      C5        6  22   1   1     0      90.475     0.121   0.000   0.000   0.236
 O2   C1 #4      C6 #9      H4        6  22   1   5     0    -146.763     0.138   0.000   0.000   0.236
 O2   C1 #4      C6 #9      H5        6  22   1   5     0     -30.809     0.113   0.000   0.000   0.236
 O2   C2 #5      C1 #4      C6        6  22  22   1     0     100.262     0.178   0.000   0.000   0.236
 O2   C2 #5      C3 #6      C4        6  22   1   1     0     -59.323     0.000   0.000   0.000   0.236
 O2   C2 #5      C3 #6      C7        6  22   1   1     0      60.823     0.000   0.000   0.000   0.236
 O2   C2 #5      C3 #6      C11       6  22   1   1     0     177.165     0.001   0.000   0.000   0.236
 C1   S1 #1      C8 #11     H9       22  17   1   5     0      59.098     0.000   0.000   0.000   0.350
 C1   S1 #1      C8 #11     H10      22  17   1   5     0     -62.621     0.002   0.000   0.000   0.350
 C1   S1 #1      C8 #11     H11      22  17   1   5     0     178.439     0.001   0.000   0.000   0.350
 C1   O2 #3      C2 #5      C3       22   6  22   1     0     112.257     0.208   0.000   0.000   0.217
 C1   O2 #3      C2 #5      H1       22   6  22   5     0    -110.521     0.204   0.000   0.000   0.217
 C1   C2 #5      C3 #6      C4       22  22   1   1     0       7.509     0.227   0.000   0.000   0.236
 C1   C2 #5      C3 #6      C7       22  22   1   1     0     127.656     0.227   0.000   0.000   0.236
 C1   C2 #5      C3 #6      C11      22  22   1   1     0    -116.003     0.233   0.000   0.000   0.236
 C1   C6 #9      C5 #8      C4       22   1   1   1     0     -48.326     0.027   0.000   0.000   0.300
 C1   C6 #9      C5 #8      C9       22   1   1   1     0    -166.367     0.037   0.000   0.000   0.300
 C1   C6 #9      C5 #8      C10      22   1   1   1     0      76.357     0.052   0.000   0.000   0.300
 C2   O2 #3      C1 #4      C6       22   6  22   1     0    -115.404     0.214   0.000   0.000   0.217
 C2   C1 #4      S1 #1      C8       22  22  17   1     0     132.035     0.000   0.000   0.000   0.000
 C2   C1 #4      C6 #9      C5       22  22   1   1     0      23.381     0.158   0.000   0.000   0.236
 C2   C1 #4      C6 #9      H4       22  22   1   5     0     146.144     0.142   0.000   0.000   0.236
 C2   C1 #4      C6 #9      H5       22  22   1   5     0     -97.902     0.165   0.000   0.000   0.236
 C2   C3 #6      C4 #7      C5       22   1   1   1     0     -35.954     0.104   0.000   0.000   0.300
 C2   C3 #6      C4 #7      H2       22   1   1   5     0    -161.560     0.065   0.000   0.000   0.300
 C2   C3 #6      C4 #7      H3       22   1   1   5     0      84.498     0.107   0.000   0.000   0.300
 C2   C3 #6      C7 #10     H6       22   1   1   5     0      57.617     0.001   0.000   0.000   0.300
 C2   C3 #6      C7 #10     H7       22   1   1   5     0     178.045     0.001   0.000   0.000   0.300
 C2   C3 #6      C7 #10     H8       22   1   1   5     0     -61.669     0.001   0.000   0.000   0.300
 C2   C3 #6      C11 #14    H18      22   1   1   5     0     -63.909     0.003   0.000   0.000   0.300
 C2   C3 #6      C11 #14    H19      22   1   1   5     0      54.873     0.005   0.000   0.000   0.300
 C2   C3 #6      C11 #14    H20      22   1   1   5     0     176.519     0.002   0.000   0.000   0.300
 C3   C2 #5      C1 #4      C6        1  22  22   1     0      -2.129     0.235   0.000   0.000   0.236
 C3   C4 #7      C5 #8      C6        1   1   1   1     0      57.785     0.568   0.103   0.681   0.332
 C3   C4 #7      C5 #8      C9        1   1   1   1     0     176.152     0.007   0.103   0.681   0.332
 C3   C4 #7      C5 #8      C10       1   1   1   1     0     -65.162     0.640   0.103   0.681   0.332
 C4   C3 #6      C2 #5      H1        1   1  22   5     0     162.164     0.048   0.000   0.000   0.236
 C4   C3 #6      C7 #10     H6        1   1   1   5     0     179.895     0.000   0.639  -0.630   0.264
 C4   C3 #6      C7 #10     H7        1   1   1   5     0     -59.676     0.011   0.639  -0.630   0.264
 C4   C3 #6      C7 #10     H8        1   1   1   5     0      60.610    -0.002   0.639  -0.630   0.264
 C4   C3 #6      C11 #14    H18       1   1   1   5     0     171.999     0.002   0.639  -0.630   0.264
 C4   C3 #6      C11 #14    H19       1   1   1   5     0     -69.219    -0.103   0.639  -0.630   0.264
 C4   C3 #6      C11 #14    H20       1   1   1   5     0      52.426     0.129   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H4        1   1   1   5     0    -172.552     0.002   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H5        1   1   1   5     0      72.249    -0.128   0.639  -0.630   0.264
 C4   C5 #8      C9 #12     H12       1   1   1   5     0    -177.740     0.000   0.639  -0.630   0.264
 C4   C5 #8      C9 #12     H13       1   1   1   5     0      62.177    -0.023   0.639  -0.630   0.264
 C4   C5 #8      C9 #12     H14       1   1   1   5     0     -57.839     0.039   0.639  -0.630   0.264
 C4   C5 #8      C10 #13    H15       1   1   1   5     0    -167.983     0.005   0.639  -0.630   0.264
 C4   C5 #8      C10 #13    H16       1   1   1   5     0      73.325    -0.136   0.639  -0.630   0.264
 C4   C5 #8      C10 #13    H17       1   1   1   5     0     -48.477     0.201   0.639  -0.630   0.264
 C5   C4 #7      C3 #6      C7        1   1   1   1     0    -156.494     0.223   0.103   0.681   0.332
 C5   C4 #7      C3 #6      C11       1   1   1   1     0      86.664     0.870   0.103   0.681   0.332
 C6   C1 #4      S1 #1      C8        1  22  17   1     0     -66.650     0.000   0.000   0.000   0.000
 C6   C1 #4      C2 #5      H1        1  22  22   5     0    -155.159     0.087   0.000   0.000   0.236
 C6   C5 #8      C4 #7      H2        1   1   1   5     0    -176.722     0.000   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      H3        1   1   1   5     0     -63.289    -0.038   0.639  -0.630   0.264
 C6   C5 #8      C9 #12     H12       1   1   1   5     0     -58.584     0.028   0.639  -0.630   0.264
 C6   C5 #8      C9 #12     H13       1   1   1   5     0    -178.666     0.000   0.639  -0.630   0.264
 C6   C5 #8      C9 #12     H14       1   1   1   5     0      61.317    -0.012   0.639  -0.630   0.264
 C6   C5 #8      C10 #13    H15       1   1   1   5     0      69.067    -0.101   0.639  -0.630   0.264
 C6   C5 #8      C10 #13    H16       1   1   1   5     0     -49.625     0.180   0.639  -0.630   0.264
 C6   C5 #8      C10 #13    H17       1   1   1   5     0    -171.428     0.003   0.639  -0.630   0.264
 C7   C3 #6      C2 #5      H1        1   1  22   5     0     -77.690     0.047   0.000   0.000   0.236
 C7   C3 #6      C4 #7      H2        1   1   1   5     0      77.899    -0.162   0.639  -0.630   0.264
 C7   C3 #6      C4 #7      H3        1   1   1   5     0     -36.043     0.451   0.639  -0.630   0.264
 C7   C3 #6      C11 #14    H18       1   1   1   5     0      54.026     0.101   0.639  -0.630   0.264
 C7   C3 #6      C11 #14    H19       1   1   1   5     0     172.808     0.002   0.639  -0.630   0.264
 C7   C3 #6      C11 #14    H20       1   1   1   5     0     -65.546    -0.065   0.639  -0.630   0.264
 C9   C5 #8      C4 #7      H2        1   1   1   5     0     -58.355     0.031   0.639  -0.630   0.264
 C9   C5 #8      C4 #7      H3        1   1   1   5     0      55.078     0.083   0.639  -0.630   0.264
 C9   C5 #8      C6 #9      H4        1   1   1   5     0      69.406    -0.104   0.639  -0.630   0.264
 C9   C5 #8      C6 #9      H5        1   1   1   5     0     -45.793     0.253   0.639  -0.630   0.264
 C9   C5 #8      C10 #13    H15       1   1   1   5     0     -48.929     0.193   0.639  -0.630   0.264
 C9   C5 #8      C10 #13    H16       1   1   1   5     0    -167.621     0.005   0.639  -0.630   0.264
 C9   C5 #8      C10 #13    H17       1   1   1   5     0      70.576    -0.115   0.639  -0.630   0.264
 C10  C5 #8      C4 #7      H2        1   1   1   5     0      60.331     0.002   0.639  -0.630   0.264
 C10  C5 #8      C4 #7      H3        1   1   1   5     0     173.763     0.001   0.639  -0.630   0.264
 C10  C5 #8      C6 #9      H4        1   1   1   5     0     -47.869     0.213   0.639  -0.630   0.264
 C10  C5 #8      C6 #9      H5        1   1   1   5     0    -163.069     0.009   0.639  -0.630   0.264
 C10  C5 #8      C9 #12     H12       1   1   1   5     0      60.211     0.004   0.639  -0.630   0.264
 C10  C5 #8      C9 #12     H13       1   1   1   5     0     -59.872     0.009   0.639  -0.630   0.264
 C10  C5 #8      C9 #12     H14       1   1   1   5     0    -179.888     0.000   0.639  -0.630   0.264
 C11  C3 #6      C2 #5      H1        1   1  22   5     0      38.651     0.066   0.000   0.000   0.236
 C11  C3 #6      C4 #7      H2        1   1   1   5     0     -38.943     0.392   0.639  -0.630   0.264
 C11  C3 #6      C4 #7      H3        1   1   1   5     0    -152.885     0.016   0.639  -0.630   0.264
 C11  C3 #6      C7 #10     H6        1   1   1   5     0     -60.488     0.000   0.639  -0.630   0.264
 C11  C3 #6      C7 #10     H7        1   1   1   5     0      59.941     0.008   0.639  -0.630   0.264
 C11  C3 #6      C7 #10     H8        1   1   1   5     0    -179.773     0.000   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     8.5984


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.443    20.077    56.674   -36.598     2.954     0.412

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      O1 #2       3.905   -0.058    0.020   -0.078    9.319  3.526  0.076 
 C2 #5      O1 #2       3.743   -0.066    0.073   -0.139    1.543  3.776  0.066 
 C3 #6      S1 #1       4.209   -0.128    0.097   -0.225    1.169  4.111  0.131 
 C4 #7      S1 #1       4.652   -0.090    0.026   -0.116    0.000  4.111  0.131 
 C4 #7      O2 #3       3.030    0.373    0.934   -0.561    0.000  3.771  0.068 
 C4 #7      C1 #4       2.880    1.557    2.621   -1.064    0.000  3.961  0.068 
 C5 #8      S1 #1       4.062   -0.131    0.153   -0.284    0.000  4.111  0.131 
 C5 #8      O1 #2       4.135   -0.051    0.018   -0.070    0.000  3.747  0.067 
 C5 #8      O2 #3       3.300    0.029    0.353   -0.324    0.000  3.771  0.068 
 C5 #8      C2 #5       2.954    1.135    2.039   -0.904    0.000  3.961  0.068 
 C6 #9      O1 #2       3.116    0.184    0.625   -0.441   -3.737  3.747  0.067 
 C6 #9      C3 #6       3.104    0.514    1.148   -0.634    0.713  3.938  0.068 
 C7 #10     O2 #3       2.983    0.487    1.108   -0.621    0.000  3.771  0.068 
 C7 #10     C1 #4       3.730   -0.056    0.145   -0.201    0.000  3.961  0.068 
 C7 #10     C5 #8       3.917   -0.068    0.072   -0.140    0.000  3.938  0.068 
 C7 #10     C6 #9       4.276   -0.056    0.023   -0.079    0.000  3.938  0.068 
 C8 #11     O2 #3       3.104    0.236    0.717   -0.481   -4.523  3.771  0.068 
 C8 #11     C2 #5       3.934   -0.068    0.074   -0.142   -0.568  3.961  0.068 
 C8 #11     C6 #9       3.241    0.235    0.716   -0.480    1.391  3.938  0.068 
 C9 #12     C1 #4       3.837   -0.065    0.102   -0.167    0.000  3.961  0.068 
 C9 #12     C2 #5       4.409   -0.050    0.017   -0.067    0.000  3.961  0.068 
 C9 #12     C3 #6       3.953   -0.068    0.064   -0.132    0.000  3.938  0.068 
 C10 #13    S1 #1       4.270   -0.124    0.081   -0.205    0.000  4.111  0.131 
 C10 #13    O1 #2       3.900   -0.063    0.040   -0.102    0.000  3.747  0.067 
 C10 #13    O2 #3       4.249   -0.048    0.014   -0.062    0.000  3.771  0.068 
 C10 #13    C1 #4       3.156    0.431    1.022   -0.592    0.000  3.961  0.068 
 C10 #13    C2 #5       3.485    0.019    0.331   -0.312    0.000  3.961  0.068 
 C10 #13    C3 #6       3.230    0.252    0.743   -0.491    0.000  3.938  0.068 
 C11 #14    S1 #1       4.909   -0.069    0.013   -0.082    0.000  4.111  0.131 
 C11 #14    O2 #3       3.813   -0.067    0.059   -0.126    0.000  3.771  0.068 
 C11 #14    C1 #4       3.643   -0.040    0.193   -0.234    0.000  3.961  0.068 
 C11 #14    C5 #8       3.416    0.049    0.391   -0.342    0.000  3.938  0.068 
 C11 #14    C6 #9       4.146   -0.062    0.035   -0.097    0.000  3.938  0.068 
 C11 #14    C10 #13     3.311    0.143    0.562   -0.419    0.000  3.938  0.068 
 H1 #15     S1 #1       2.921    0.611    1.168   -0.557    1.764  3.841  0.047 
 H1 #15     C4 #7       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H1 #15     C6 #9       3.572   -0.028    0.031   -0.059    0.653  3.599  0.028 
 H1 #15     C7 #10      2.919    0.131    0.349   -0.219    0.000  3.599  0.028 
 H1 #15     C11 #14     2.626    0.618    1.050   -0.431    0.000  3.599  0.028 
 H2 #16     C1 #4       3.924   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H2 #16     C2 #5       3.461   -0.025    0.051   -0.075    0.000  3.633  0.027 
 H2 #16     C6 #9       3.490   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H2 #16     C7 #10      2.898    0.149    0.378   -0.229    0.000  3.599  0.028 
 H2 #16     C9 #12      2.721    0.392    0.735   -0.343    0.000  3.599  0.028 
 H2 #16     C10 #13     2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H2 #16     C11 #14     2.636    0.591    1.012   -0.421    0.000  3.599  0.028 
 H3 #17     O2 #3       2.967   -0.003    0.145   -0.148    0.000  3.325  0.035 
 H3 #17     C1 #4       3.189    0.010    0.138   -0.128    0.000  3.633  0.027 
 H3 #17     C2 #5       2.972    0.108    0.310   -0.202    0.000  3.633  0.027 
 H3 #17     C6 #9       2.754    0.332    0.649   -0.318    0.000  3.599  0.028 
 H3 #17     C7 #10      2.539    0.911    1.445   -0.534    0.000  3.599  0.028 
 H3 #17     C9 #12      2.649    0.554    0.962   -0.407    0.000  3.599  0.028 
 H3 #17     C10 #13     3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H3 #17     C11 #14     3.441   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H4 #18     S1 #1       2.827    0.939    1.627   -0.688    0.000  3.841  0.047 
 H4 #18     O1 #2       2.624    0.215    0.523   -0.308    0.000  3.280  0.036 
 H4 #18     O2 #3       3.341   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H4 #18     C2 #5       3.487   -0.026    0.046   -0.072    0.000  3.633  0.027 
 H4 #18     C4 #7       3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H4 #18     C8 #11      3.126    0.019    0.160   -0.141    0.000  3.599  0.028 
 H4 #18     C9 #12      2.809    0.248    0.528   -0.280    0.000  3.599  0.028 
 H4 #18     C10 #13     2.653    0.544    0.947   -0.403    0.000  3.599  0.028 
 H5 #19     S1 #1       3.407    0.003    0.209   -0.207    0.000  3.841  0.047 
 H5 #19     O2 #3       2.523    0.470    0.892   -0.422    0.000  3.325  0.035 
 H5 #19     C2 #5       3.182    0.011    0.141   -0.130    0.000  3.633  0.027 
 H5 #19     C3 #6       3.585   -0.028    0.029   -0.058    0.000  3.599  0.028 
 H5 #19     C4 #7       2.872    0.174    0.416   -0.243    0.000  3.599  0.028 
 H5 #19     C8 #11      3.250   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H5 #19     C9 #12      2.627    0.615    1.046   -0.430    0.000  3.599  0.028 
 H5 #19     C10 #13     3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5 #19     H3 #17      2.648   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H6 #20     O2 #3       3.307   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H6 #20     C2 #5       2.732    0.413    0.761   -0.348    0.000  3.633  0.027 
 H6 #20     C4 #7       3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H6 #20     C11 #14     2.724    0.387    0.728   -0.341    0.000  3.599  0.028 
 H6 #20     H1 #15      2.744   -0.014    0.058   -0.072    0.000  2.970  0.022 
 H7 #21     C2 #5       3.456   -0.024    0.052   -0.076    0.000  3.633  0.027 
 H7 #21     C4 #7       2.761    0.320    0.633   -0.313    0.000  3.599  0.028 
 H7 #21     C11 #14     2.720    0.395    0.739   -0.344    0.000  3.599  0.028 
 H7 #21     H2 #16      2.722   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H7 #21     H3 #17      2.769   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H8 #22     O2 #3       2.691    0.170    0.449   -0.279    0.000  3.325  0.035 
 H8 #22     C1 #4       3.725   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H8 #22     C2 #5       2.769    0.345    0.664   -0.319    0.000  3.633  0.027 
 H8 #22     C4 #7       2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H8 #22     C11 #14     3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H8 #22     H3 #17      2.359    0.145    0.337   -0.192    0.000  2.970  0.022 
 H9 #23     O1 #2       2.875    0.014    0.185   -0.171    0.000  3.280  0.036 
 H9 #23     O2 #3       3.426   -0.034    0.024   -0.058    0.000  3.325  0.035 
 H9 #23     C1 #4       2.857    0.217    0.478   -0.261    0.000  3.633  0.027 
 H9 #23     C6 #9       2.846    0.202    0.459   -0.257    0.000  3.599  0.028 
 H9 #23     H4 #18      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H9 #23     H5 #19      2.703   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H10 #24    O1 #2       3.602   -0.028    0.011   -0.039    0.000  3.280  0.036 
 H10 #24    O2 #3       2.736    0.123    0.373   -0.250    0.000  3.325  0.035 
 H10 #24    C1 #4       2.881    0.190    0.437   -0.247    0.000  3.633  0.027 
 H10 #24    C2 #5       3.851   -0.025    0.013   -0.037    0.000  3.633  0.027 
 H10 #24    C6 #9       3.557   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H11 #25    O1 #2       2.981   -0.015    0.119   -0.135    0.000  3.280  0.036 
 H11 #25    C1 #4       3.693   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H12 #26    C4 #7       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H12 #26    C6 #9       2.749    0.341    0.663   -0.322    0.000  3.599  0.028 
 H12 #26    C10 #13     2.735    0.366    0.699   -0.332    0.000  3.599  0.028 
 H12 #26    H4 #18      2.606    0.008    0.109   -0.101    0.000  2.970  0.022 
 H12 #26    H5 #19      2.896   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H13 #27    C4 #7       2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H13 #27    C6 #9       3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H13 #27    C10 #13     2.729    0.377    0.713   -0.337    0.000  3.599  0.028 
 H13 #27    H2 #16      2.528    0.032    0.155   -0.123    0.000  2.970  0.022 
 H13 #27    H3 #17      3.021   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H14 #28    C4 #7       2.739    0.360    0.689   -0.330    0.000  3.599  0.028 
 H14 #28    C6 #9       2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H14 #28    C10 #13     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H14 #28    H2 #16      3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H14 #28    H3 #17      2.415    0.096    0.261   -0.166    0.000  2.970  0.022 
 H14 #28    H5 #19      2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H15 #29    C1 #4       3.705   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H15 #29    C4 #7       3.518   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H15 #29    C6 #9       2.850    0.198    0.453   -0.255    0.000  3.599  0.028 
 H15 #29    C9 #12      2.639    0.583    1.001   -0.418    0.000  3.599  0.028 
 H15 #29    H4 #18      2.547    0.025    0.142   -0.117    0.000  2.970  0.022 
 H15 #29    H12 #26     2.429    0.085    0.245   -0.159    0.000  2.970  0.022 
 H15 #29    H13 #27     2.933   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H16 #30    S1 #1       3.655   -0.042    0.089   -0.131    0.000  3.841  0.047 
 H16 #30    O1 #2       3.270   -0.036    0.038   -0.074    0.000  3.280  0.036 
 H16 #30    C1 #4       2.823    0.261    0.542   -0.282    0.000  3.633  0.027 
 H16 #30    C2 #5       3.023    0.075    0.257   -0.181    0.000  3.633  0.027 
 H16 #30    C3 #6       3.069    0.040    0.198   -0.158    0.000  3.599  0.028 
 H16 #30    C4 #7       2.962    0.098    0.297   -0.199    0.000  3.599  0.028 
 H16 #30    C6 #9       2.715    0.405    0.754   -0.349    0.000  3.599  0.028 
 H16 #30    C9 #12      3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H16 #30    C11 #14     2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H16 #30    H4 #18      2.835   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H17 #31    C3 #6       3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H17 #31    C4 #7       2.754    0.332    0.649   -0.318    0.000  3.599  0.028 
 H17 #31    C6 #9       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H17 #31    C9 #12      2.821    0.233    0.506   -0.272    0.000  3.599  0.028 
 H17 #31    C11 #14     3.190    0.002    0.125   -0.123    0.000  3.599  0.028 
 H17 #31    H2 #16      2.563    0.020    0.132   -0.113    0.000  2.970  0.022 
 H17 #31    H13 #27     2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H18 #32    C2 #5       2.781    0.324    0.635   -0.310    0.000  3.633  0.027 
 H18 #32    C4 #7       3.508   -0.027    0.039   -0.066    0.000  3.599  0.028 
 H18 #32    C7 #10      2.665    0.514    0.906   -0.392    0.000  3.599  0.028 
 H18 #32    H1 #15      2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H18 #32    H6 #20      2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H18 #32    H7 #21      2.984   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H19 #33    C1 #4       3.559   -0.027    0.036   -0.063    0.000  3.633  0.027 
 H19 #33    C2 #5       2.735    0.407    0.752   -0.345    0.000  3.633  0.027 
 H19 #33    C4 #7       2.905    0.142    0.368   -0.225    0.000  3.599  0.028 
 H19 #33    C5 #8       3.264   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H19 #33    C7 #10      3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H19 #33    C10 #13     2.699    0.437    0.798   -0.361    0.000  3.599  0.028 
 H19 #33    H1 #15      2.813   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H19 #33    H2 #16      3.020   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H19 #33    H16 #30     2.124    0.601    0.978   -0.377    0.000  2.970  0.022 
 H19 #33    H17 #31     2.608    0.007    0.108   -0.101    0.000  2.970  0.022 
 H20 #34    C2 #5       3.458   -0.024    0.051   -0.076    0.000  3.633  0.027 
 H20 #34    C4 #7       2.754    0.332    0.650   -0.318    0.000  3.599  0.028 
 H20 #34    C5 #8       3.776   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H20 #34    C7 #10      2.769    0.308    0.615   -0.307    0.000  3.599  0.028 
 H20 #34    C10 #13     3.656   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H20 #34    H2 #16      2.384    0.121    0.300   -0.180    0.000  2.970  0.022 
 H20 #34    H6 #20      3.142   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H20 #34    H7 #21      2.558    0.021    0.135   -0.114    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIGYID

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2        22    C3 #3        22    N1 #4         8
 H1 #5         5    H2 #6         5    H3 #7         5    H4 #8         5
 H5 #9         5    H6 #10       23    H7 #11       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR3R   C3 #3       CR3R   N1 #4       NR  
 H1 #5       HC     H2 #6       HC     H3 #7       HC     H4 #8       HC  
 H5 #9       HC     H6 #10      HNR    H7 #11      HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.058    C2 #2     -0.200    C3 #3     -0.200    N1 #4     -0.878
 H1 #5      0.100    H2 #6      0.100    H3 #7      0.100    H4 #8      0.100
 H5 #9      0.100    H6 #10     0.360    H7 #11     0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N1 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H5 #9      0.000    H6 #10     0.000    H7 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.04373
 
 Bond Stretching          0.02097
 Angle Bending            0.15717
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.01310
 Bond Torsion
     Rotatable Bonds      0.44601
     Ring Bonds           4.88234
     Total Torsion        5.32835
 Nonbonded
     vdW Repulsion        2.98530
     vdW Attraction      -2.17652
     Net vdW              0.80878
 Electrostatic          -10.34589
 
     RMS gradient =  2.46E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22   22     0      1.500    1.499    0.001     0.000     3.969
 C1 #1      C3 #3         22   22     0      1.500    1.499    0.001     0.000     3.969
 C1 #1      N1 #4         22    8     0      1.457    1.457    0.000     0.000     4.223
 C1 #1      H1 #5         22    5     0      1.088    1.082    0.006     0.013     5.191
 C2 #2      C3 #3         22   22     0      1.502    1.499    0.003     0.003     3.969
 C2 #2      H2 #6         22    5     0      1.084    1.082    0.002     0.001     5.191
 C2 #2      H3 #7         22    5     0      1.083    1.082    0.001     0.001     5.191
 C3 #3      H4 #8         22    5     0      1.084    1.082    0.002     0.001     5.191
 C3 #3      H5 #9         22    5     0      1.083    1.082    0.001     0.001     5.191
 N1 #4      H6 #10         8   23     0      1.019    1.019    0.000     0.000     6.490
 N1 #4      H7 #11         8   23     0      1.019    1.019    0.000     0.000     6.490

      TOTAL BOND STRAIN ENERGY =     0.0210


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22   22   22    3      60.078     60.000      0.078      0.000      0.171
 C2   C1 #1      N1    22   22    8    0     118.805    120.144     -1.339      0.037      0.925
 C2   C1 #1      H1    22   22    5    0     116.584    117.875     -1.291      0.021      0.583
 C3   C1 #1      N1    22   22    8    0     118.805    120.144     -1.339      0.037      0.925
 C3   C1 #1      H1    22   22    5    0     116.585    117.875     -1.290      0.021      0.583
 N1   C1 #1      H1     8   22    5    0     115.052    115.758     -0.706      0.007      0.621
 C1   C2 #2      C3    22   22   22    3      59.961     60.000     -0.039      0.000      0.171
 C1   C2 #2      H2    22   22    5    0     118.504    117.875      0.629      0.005      0.583
 C1   C2 #2      H3    22   22    5    0     117.953    117.875      0.078      0.000      0.583
 C3   C2 #2      H2    22   22    5    0     117.719    117.875     -0.156      0.000      0.583
 C3   C2 #2      H3    22   22    5    0     117.992    117.875      0.117      0.000      0.583
 H2   C2 #2      H3     5   22    5    0     114.256    114.938     -0.682      0.002      0.242
 C1   C3 #3      C2    22   22   22    3      59.961     60.000     -0.039      0.000      0.171
 C1   C3 #3      H4    22   22    5    0     118.504    117.875      0.629      0.005      0.583
 C1   C3 #3      H5    22   22    5    0     117.953    117.875      0.078      0.000      0.583
 C2   C3 #3      H4    22   22    5    0     117.719    117.875     -0.156      0.000      0.583
 C2   C3 #3      H5    22   22    5    0     117.992    117.875      0.117      0.000      0.583
 H4   C3 #3      H5     5   22    5    0     114.256    114.938     -0.682      0.002      0.242
 C1   N1 #4      H6    22    8   23    0     110.791    110.033      0.758      0.009      0.697
 C1   N1 #4      H7    22    8   23    0     110.792    110.033      0.759      0.009      0.697
 H6   N1 #4      H7    23    8   23    0     106.162    105.998      0.164      0.000      0.595

     TOTAL ANGLE STRAIN ENERGY =     0.1572


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    22   22    8    0     118.805     -1.339      0.001     -0.001      0.300
 N1   C1 #1      C2     8   22   22    0     118.805     -1.339      0.000      0.000      0.300
 C2   C1 #1      H1    22   22    5    0     116.584     -1.291      0.001      0.000      0.108
 H1   C1 #1      C2     5   22   22    0     116.584     -1.291      0.006     -0.004      0.181
 C3   C1 #1      N1    22   22    8    0     118.805     -1.339      0.001     -0.001      0.300
 N1   C1 #1      C3     8   22   22    0     118.805     -1.339      0.000      0.000      0.300
 C3   C1 #1      H1    22   22    5    0     116.585     -1.290      0.001      0.000      0.108
 H1   C1 #1      C3     5   22   22    0     116.585     -1.290      0.006     -0.004      0.181
 N1   C1 #1      H1     8   22    5    0     115.052     -0.706      0.000      0.000      0.300
 H1   C1 #1      N1     5   22    8    0     115.052     -0.706      0.006     -0.001      0.100
 C1   C2 #2      H2    22   22    5    0     118.504      0.629      0.001      0.000      0.108
 H2   C2 #2      C1     5   22   22    0     118.504      0.629      0.002      0.001      0.181
 C1   C2 #2      H3    22   22    5    0     117.953      0.078      0.001      0.000      0.108
 H3   C2 #2      C1     5   22   22    0     117.953      0.078      0.001      0.000      0.181
 C3   C2 #2      H2    22   22    5    0     117.719     -0.156      0.003      0.000      0.108
 H2   C2 #2      C3     5   22   22    0     117.719     -0.156      0.002      0.000      0.181
 C3   C2 #2      H3    22   22    5    0     117.992      0.117      0.003      0.000      0.108
 H3   C2 #2      C3     5   22   22    0     117.992      0.117      0.001      0.000      0.181
 H2   C2 #2      H3     5   22    5    0     114.256     -0.682      0.002     -0.001      0.254
 H3   C2 #2      H2     5   22    5    0     114.256     -0.682      0.001     -0.001      0.254
 C1   C3 #3      H4    22   22    5    0     118.504      0.629      0.001      0.000      0.108
 H4   C3 #3      C1     5   22   22    0     118.504      0.629      0.002      0.001      0.181
 C1   C3 #3      H5    22   22    5    0     117.953      0.078      0.001      0.000      0.108
 H5   C3 #3      C1     5   22   22    0     117.953      0.078      0.001      0.000      0.181
 C2   C3 #3      H4    22   22    5    0     117.719     -0.156      0.003      0.000      0.108
 H4   C3 #3      C2     5   22   22    0     117.719     -0.156      0.002      0.000      0.181
 C2   C3 #3      H5    22   22    5    0     117.992      0.117      0.003      0.000      0.108
 H5   C3 #3      C2     5   22   22    0     117.992      0.117      0.001      0.000      0.181
 H4   C3 #3      H5     5   22    5    0     114.256     -0.682      0.002     -0.001      0.254
 H5   C3 #3      H4     5   22    5    0     114.256     -0.682      0.001     -0.001      0.254
 C1   N1 #4      H6    22    8   23    0     110.791      0.758      0.000      0.000      0.300
 H6   N1 #4      C1    23    8   22    0     110.791      0.758      0.000      0.000      0.100
 C1   N1 #4      H7    22    8   23    0     110.792      0.759      0.000      0.000      0.300
 H7   N1 #4      C1    23    8   22    0     110.792      0.759      0.000      0.000      0.100
 H6   N1 #4      H7    23    8   23    0     106.162      0.164      0.000      0.000      0.190
 H7   N1 #4      H6    23    8   23    0     106.162      0.164      0.000      0.000      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0131


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H6   H7 #11        22  8 23 23       -55.976       0.000      0.000
 C1   N1   H7   H6 #10        22  8 23 23        55.976       0.000      0.000
 H6   N1   H7   C1 #1         23  8 23 22       -53.776       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      H4       22  22  22   5     0     108.596     0.216   0.000   0.000   0.236
 C1   C2 #2      C3 #3      H5       22  22  22   5     0    -107.810     0.213   0.000   0.000   0.236
 C1   C3 #3      C2 #2      H2       22  22  22   5     0    -108.596     0.216   0.000   0.000   0.236
 C1   C3 #3      C2 #2      H3       22  22  22   5     0     107.810     0.213   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H4       22  22  22   5     0    -107.301     0.211   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H5       22  22  22   5     0     107.874     0.213   0.000   0.000   0.236
 C2   C1 #1      N1 #4      H6       22  22   8  23     0     156.060     0.102   0.000   0.000   0.297
 C2   C1 #1      N1 #4      H7       22  22   8  23     0     -86.381     0.121   0.000   0.000   0.297
 C2   C3 #3      C1 #1      N1       22  22  22   8     0     108.540     0.215   0.000   0.000   0.236
 C2   C3 #3      C1 #1      H1       22  22  22   5     0    -106.820     0.209   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H2       22  22  22   5     0     107.301     0.211   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H3       22  22  22   5     0    -107.874     0.213   0.000   0.000   0.236
 C3   C1 #1      N1 #4      H6       22  22   8  23     0      86.382     0.121   0.000   0.000   0.297
 C3   C1 #1      N1 #4      H7       22  22   8  23     0    -156.060     0.102   0.000   0.000   0.297
 C3   C2 #2      C1 #1      N1       22  22  22   8     0    -108.540     0.215   0.000   0.000   0.236
 C3   C2 #2      C1 #1      H1       22  22  22   5     0     106.821     0.209   0.000   0.000   0.236
 N1   C1 #1      C2 #2      H2        8  22  22   5     0      -1.239     0.236   0.000   0.000   0.236
 N1   C1 #1      C2 #2      H3        8  22  22   5     0     143.586     0.157   0.000   0.000   0.236
 N1   C1 #1      C3 #3      H4        8  22  22   5     0       1.239     0.236   0.000   0.000   0.236
 N1   C1 #1      C3 #3      H5        8  22  22   5     0    -143.587     0.157   0.000   0.000   0.236
 H1   C1 #1      C2 #2      H2        5  22  22   5     0    -145.878     0.143   0.000   0.000   0.236
 H1   C1 #1      C2 #2      H3        5  22  22   5     0      -1.053     0.236   0.000   0.000   0.236
 H1   C1 #1      C3 #3      H4        5  22  22   5     0     145.879     0.143   0.000   0.000   0.236
 H1   C1 #1      C3 #3      H5        5  22  22   5     0       1.054     0.236   0.000   0.000   0.236
 H1   C1 #1      N1 #4      H6        5  22   8  23     0     -58.780     0.000   0.000   0.000   0.297
 H1   C1 #1      N1 #4      H7        5  22   8  23     0      58.779     0.000   0.000   0.000   0.297
 H2   C2 #2      C3 #3      H4        5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H2   C2 #2      C3 #3      H5        5  22  22   5     0     143.595     0.157   0.000   0.000   0.236
 H3   C2 #2      C3 #3      H4        5  22  22   5     0    -143.594     0.157   0.000   0.000   0.236
 H3   C2 #2      C3 #3      H5        5  22  22   5     0       0.000     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     5.3283


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.091     0.809     2.985    -2.177   -10.346     0.446

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H2 #6      N1 #4       2.739    0.455    0.822   -0.367   -7.840  3.667  0.028 
 H2 #6      H1 #5       3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H3 #7      N1 #4       3.444   -0.022    0.061   -0.084   -6.259  3.667  0.028 
 H3 #7      H1 #5       2.495    0.047    0.181   -0.134    0.979  2.970  0.022 
 H4 #8      N1 #4       2.739    0.455    0.822   -0.367   -7.840  3.667  0.028 
 H4 #8      H1 #5       3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H4 #8      H2 #6       2.510    0.040    0.168   -0.129    0.973  2.970  0.022 
 H4 #8      H3 #7       3.104   -0.020    0.012   -0.032    0.790  2.970  0.022 
 H5 #9      N1 #4       3.444   -0.022    0.061   -0.084   -6.259  3.667  0.028 
 H5 #9      H1 #5       2.495    0.047    0.181   -0.134    0.979  2.970  0.022 
 H5 #9      H2 #6       3.104   -0.020    0.012   -0.032    0.790  2.970  0.022 
 H5 #9      H3 #7       2.519    0.036    0.162   -0.126    0.969  2.970  0.022 
 H6 #10     C2 #2       3.375   -0.032    0.024   -0.056   -5.236  3.299  0.033 
 H6 #10     C3 #3       2.990   -0.013    0.112   -0.124   -5.898  3.299  0.033 
 H6 #10     H1 #5       2.471    0.003    0.096   -0.094    3.557  2.792  0.021 
 H7 #11     C2 #2       2.990   -0.013    0.112   -0.124   -5.898  3.299  0.033 
 H7 #11     C3 #3       3.375   -0.032    0.024   -0.056   -5.236  3.299  0.033 
 H7 #11     H1 #5       2.471    0.003    0.096   -0.094    3.557  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIHXID

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           7
      PI PAIR ON SP2-N           8
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    O1 #2         6    O2 #3         7    O3 #4         6
 O4 #5         7    O5 #6         6    N1 #7        10    N2 #8        10
 C1 #9         1    C2 #10        3    C3 #11        1    C4 #12        1
 C5 #13        3    C6 #14        1    C7 #15        2    C8 #16        1
 C9 #17        2    C10 #18       2    C11 #19       2    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26       28    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31      21    H13 #32      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     O1 #2       OR     O2 #3       O=CN   O3 #4       OR  
 O4 #5       O=CN   O5 #6       OR     N1 #7       NC=O   N2 #8       NC=O
 C1 #9       CR     C2 #10      CONN   C3 #11      CR     C4 #12      CR  
 C5 #13      C=ON   C6 #14      CR     C7 #15      C=C    C8 #16      CR  
 C9 #17      C=C    C10 #18     C=C    C11 #19     C=C    H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HNCO   H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HOR    H13 #32     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.110    O1 #2     -0.560    O2 #3     -0.570    O3 #4     -0.680
 O4 #5     -0.570    O5 #6     -0.680    N1 #7     -0.469    N2 #8     -0.490
 C1 #9      0.580    C2 #10     0.690    C3 #11     0.000    C4 #12     0.280
 C5 #13     0.616    C6 #14     0.280    C7 #15     0.014    C8 #16     0.280
 C9 #17    -0.041    C10 #18   -0.150    C11 #19   -0.040    H1 #20     0.150
 H2 #21     0.150    H3 #22     0.150    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.370    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.400    H13 #32    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    O5 #6      0.000    N1 #7      0.000    N2 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -36.90498
 
 Bond Stretching          2.05785
 Angle Bending            9.56227
 Out-of-Plane Bending     0.01488
 Stretch-Bend             0.33718
 Bond Torsion
     Rotatable Bonds      4.77535
     Ring Bonds           9.83958
     Total Torsion       14.61493
 Nonbonded
     vdW Repulsion       60.86149
     vdW Attraction     -37.00272
     Net vdW             23.85877
 Electrostatic          -87.35086
 
     RMS gradient =  1.03E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C11 #19       13    2     0      1.854    1.854    0.000     0.000     3.413
 O1 #2      C1 #9          6    1     0      1.439    1.418    0.021     0.153     5.047
 O1 #2      C6 #14         6    1     0      1.450    1.418    0.032     0.345     5.047
 O2 #3      C2 #10         7    3     0      1.229    1.222    0.007     0.044    12.950
 O3 #4      C4 #12         6    1     0      1.431    1.418    0.013     0.062     5.047
 O3 #4      H12 #31        6   21     0      0.974    0.972    0.002     0.003     7.794
 O4 #5      C5 #13         7    3     0      1.228    1.222    0.006     0.031    12.950
 O5 #6      C8 #16         6    1     0      1.426    1.418    0.008     0.020     5.047
 O5 #6      H13 #32        6   21     0      0.975    0.972    0.003     0.004     7.794
 N1 #7      C1 #9         10    1     0      1.460    1.436    0.024     0.188     4.664
 N1 #7      C2 #10        10    3     0      1.388    1.369    0.019     0.138     5.829
 N1 #7      C9 #17        10    2     0      1.383    1.362    0.021     0.190     6.329
 N2 #8      C2 #10        10    3     0      1.368    1.369   -0.001     0.001     5.829
 N2 #8      C5 #13        10    3     0      1.365    1.369   -0.004     0.007     5.829
 N2 #8      H7 #26        10   28     0      1.008    1.015   -0.007     0.026     6.663
 C1 #9      C3 #11         1    1     0      1.523    1.508    0.015     0.063     4.258
 C1 #9      H4 #23         1    5     0      1.098    1.093    0.005     0.009     4.766
 C3 #11     C4 #12         1    1     0      1.509    1.508    0.001     0.000     4.258
 C3 #11     H5 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #11     H6 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #12     C6 #14         1    1     0      1.532    1.508    0.024     0.167     4.258
 C4 #12     H8 #27         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #13     C7 #15         3    2     1      1.492    1.468    0.024     0.182     4.565
 C6 #14     C8 #16         1    1     0      1.530    1.508    0.022     0.142     4.258
 C6 #14     H9 #28         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #15     C9 #17         2    2     0      1.341    1.333    0.008     0.045     9.505
 C7 #15     C10 #18        2    2     1      1.452    1.430    0.022     0.176     5.310
 C8 #16     H10 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     H11 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #17     H1 #20         2    5     0      1.085    1.083    0.002     0.002     5.170
 C10 #18    C11 #19        2    2     0      1.339    1.333    0.006     0.029     9.505
 C10 #18    H2 #21         2    5     0      1.091    1.083    0.008     0.021     5.170
 C11 #19    H3 #22         2    5     0      1.086    1.083    0.003     0.002     5.170

      TOTAL BOND STRAIN ENERGY =     2.0578


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #2      C6     1    6    1    0     107.722    106.926      0.796      0.017      1.197
 C4   O3 #4      H12    1    6   21    0     107.600    106.503      1.097      0.021      0.793
 C8   O5 #6      H13    1    6   21    0     106.344    106.503     -0.159      0.000      0.793
 C1   N1 #7      C2     1   10    3    0     116.741    119.600     -2.859      0.150      0.821
 C1   N1 #7      C9     1   10    2    0     121.755    118.916      2.839      0.174      1.004
 C2   N1 #7      C9     3   10    2    0     121.496    120.703      0.793      0.014      1.000
 C2   N2 #8      C5     3   10    3    0     126.259    120.274      5.985      0.533      0.709
 C2   N2 #8      H7     3   10   28    0     116.671    120.277     -3.606      0.168      0.575
 C5   N2 #8      H7     3   10   28    0     116.997    120.277     -3.280      0.139      0.575
 O1   C1 #9      N1     6    1   10    0     111.539    108.568      2.971      0.271      1.432
 O1   C1 #9      C3     6    1    1    0     105.519    108.133     -2.614      0.151      0.992
 O1   C1 #9      H4     6    1    5    0     107.462    108.577     -1.115      0.021      0.781
 N1   C1 #9      C3    10    1    1    0     113.106    109.960      3.146      0.223      1.050
 N1   C1 #9      H4    10    1    5    0     108.437    107.646      0.791      0.010      0.740
 C3   C1 #9      H4     1    1    5    0     110.634    110.549      0.085      0.000      0.636
 O2   C2 #10     N1     7    3   10    0     124.167    127.152     -2.985      0.181      0.907
 O2   C2 #10     N2     7    3   10    0     120.132    127.152     -7.020      1.028      0.907
 N1   C2 #10     N2    10    3   10    0     115.701    114.923      0.778      0.021      1.612
 C1   C3 #11     C4     1    1    1    0     101.521    109.608     -8.087      1.289      0.851
 C1   C3 #11     H5     1    1    5    0     110.486    110.549     -0.063      0.000      0.636
 C1   C3 #11     H6     1    1    5    0     112.271    110.549      1.722      0.041      0.636
 C4   C3 #11     H5     1    1    5    0     110.217    110.549     -0.332      0.002      0.636
 C4   C3 #11     H6     1    1    5    0     113.813    110.549      3.264      0.145      0.636
 H5   C3 #11     H6     5    1    5    0     108.419    108.836     -0.417      0.002      0.516
 O3   C4 #12     C3     6    1    1    0     108.824    108.133      0.691      0.010      0.992
 O3   C4 #12     C6     6    1    1    0     109.398    108.133      1.265      0.035      0.992
 O3   C4 #12     H8     6    1    5    0     107.481    108.577     -1.096      0.021      0.781
 C3   C4 #12     C6     1    1    1    0     103.570    109.608     -6.038      0.709      0.851
 C3   C4 #12     H8     1    1    5    0     113.823    110.549      3.274      0.146      0.636
 C6   C4 #12     H8     1    1    5    0     113.619    110.549      3.070      0.129      0.636
 O4   C5 #13     N2     7    3   10    0     121.598    127.152     -5.554      0.637      0.907
 O4   C5 #13     C7     7    3    2    1     122.150    122.623     -0.473      0.005      0.936
 N2   C5 #13     C7    10    3    2    1     116.251    111.721      4.530      0.454      1.042
 O1   C6 #14     C4     6    1    1    0     107.211    108.133     -0.922      0.019      0.992
 O1   C6 #14     C8     6    1    1    0     108.213    108.133      0.080      0.000      0.992
 O1   C6 #14     H9     6    1    5    0     107.349    108.577     -1.228      0.026      0.781
 C4   C6 #14     C8     1    1    1    0     113.179    109.608      3.571      0.232      0.851
 C4   C6 #14     H9     1    1    5    0     111.463    110.549      0.914      0.012      0.636
 C8   C6 #14     H9     1    1    5    0     109.193    110.549     -1.356      0.026      0.636
 C5   C7 #15     C9     3    2    2    1     116.869    111.297      5.572      0.357      0.545
 C5   C7 #15     C10    3    2    2    2     118.918    118.456      0.462      0.004      0.893
 C9   C7 #15     C10    2    2    2    1     124.067    121.550      2.517      0.102      0.747
 O5   C8 #16     C6     6    1    1    0     111.500    108.133      3.367      0.241      0.992
 O5   C8 #16     H10    6    1    5    0     107.589    108.577     -0.988      0.017      0.781
 O5   C8 #16     H11    6    1    5    0     107.889    108.577     -0.688      0.008      0.781
 C6   C8 #16     H10    1    1    5    0     110.742    110.549      0.193      0.001      0.636
 C6   C8 #16     H11    1    1    5    0     110.507    110.549     -0.042      0.000      0.636
 H10  C8 #16     H11    5    1    5    0     108.489    108.836     -0.347      0.001      0.516
 N1   C9 #17     C7    10    2    2    0     123.290    120.828      2.462      0.131      1.003
 N1   C9 #17     H1    10    2    5    0     116.418    114.859      1.559      0.035      0.667
 C7   C9 #17     H1     2    2    5    0     120.288    121.004     -0.716      0.006      0.535
 C7   C10 #18    C11    2    2    2    1     128.289    121.550      6.739      0.709      0.747
 C7   C10 #18    H2     2    2    5    1     114.063    118.442     -4.379      0.201      0.463
 C11  C10 #18    H2     2    2    5    0     117.573    121.004     -3.431      0.141      0.535
 BR1  C11 #19    C10   13    2    2    0     127.971    122.717      5.254      0.505      0.867
 BR1  C11 #19    H3    13    2    5    0     111.832    113.513     -1.681      0.035      0.566
 C10  C11 #19    H3     2    2    5    0     120.166    121.004     -0.838      0.008      0.535

     TOTAL ANGLE STRAIN ENERGY =     9.5623


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #2      C6     1    6    1    0     107.722      0.796      0.021      0.013      0.309
 C6   O1 #2      C1     1    6    1    0     107.722      0.796      0.032      0.020      0.309
 C4   O3 #4      H12    1    6   21    0     107.600      1.097      0.013      0.009      0.256
 H12  O3 #4      C4    21    6    1    0     107.600      1.097      0.002      0.001      0.143
 C8   O5 #6      H13    1    6   21    0     106.344     -0.159      0.008     -0.001      0.256
 H13  O5 #6      C8    21    6    1    0     106.344     -0.159      0.003      0.000      0.143
 C1   N1 #7      C2     1   10    3    0     116.741     -2.859      0.024      0.004     -0.021
 C2   N1 #7      C1     3   10    1    0     116.741     -2.859      0.019     -0.045      0.340
 C1   N1 #7      C9     1   10    2    0     121.755      2.839      0.024      0.052      0.300
 C9   N1 #7      C1     2   10    1    0     121.755      2.839      0.021      0.045      0.300
 C2   N1 #7      C9     3   10    2    0     121.496      0.793      0.019      0.011      0.300
 C9   N1 #7      C2     2   10    3    0     121.496      0.793      0.021      0.012      0.300
 C2   N2 #8      C5     3   10    3    0     126.259      5.985     -0.001      0.004     -0.219
 C5   N2 #8      C2     3   10    3    0     126.259      5.985     -0.004      0.013     -0.219
 C2   N2 #8      H7     3   10   28    0     116.671     -3.606     -0.001      0.002      0.137
 H7   N2 #8      C2    28   10    3    0     116.671     -3.606     -0.007      0.004      0.066
 C5   N2 #8      H7     3   10   28    0     116.997     -3.280     -0.004      0.005      0.137
 H7   N2 #8      C5    28   10    3    0     116.997     -3.280     -0.007      0.004      0.066
 O1   C1 #9      N1     6    1   10    0     111.539      2.971      0.021      0.047      0.300
 N1   C1 #9      O1    10    1    6    0     111.539      2.971      0.024      0.054      0.300
 O1   C1 #9      C3     6    1    1    0     105.519     -2.614      0.021     -0.057      0.417
 C3   C1 #9      O1     1    1    6    0     105.519     -2.614      0.015     -0.017      0.173
 O1   C1 #9      H4     6    1    5    0     107.462     -1.115      0.021     -0.026      0.436
 H4   C1 #9      O1     5    1    6    0     107.462     -1.115      0.005      0.000      0.013
 N1   C1 #9      C3    10    1    1    0     113.106      3.146      0.024      0.065      0.338
 C3   C1 #9      N1     1    1   10    0     113.106      3.146      0.015      0.021      0.187
 N1   C1 #9      H4    10    1    5    0     108.437      0.791      0.024      0.013      0.261
 H4   C1 #9      N1     5    1   10    0     108.437      0.791      0.005      0.000      0.043
 C3   C1 #9      H4     1    1    5    0     110.634      0.085      0.015      0.001      0.227
 H4   C1 #9      C3     5    1    1    0     110.634      0.085      0.005      0.000      0.070
 O2   C2 #10     N1     7    3   10    0     124.167     -2.985      0.007     -0.040      0.771
 N1   C2 #10     O2    10    3    7    0     124.167     -2.985      0.019     -0.049      0.353
 O2   C2 #10     N2     7    3   10    0     120.132     -7.020      0.007     -0.095      0.771
 N2   C2 #10     O2    10    3    7    0     120.132     -7.020     -0.001      0.008      0.353
 N1   C2 #10     N2    10    3   10    0     115.701      0.778      0.019      0.038      1.050
 N2   C2 #10     N1    10    3   10    0     115.701      0.778     -0.001     -0.003      1.050
 C1   C3 #11     C4     1    1    1    0     101.521     -8.087      0.015     -0.061      0.206
 C4   C3 #11     C1     1    1    1    0     101.521     -8.087      0.001     -0.003      0.206
 C1   C3 #11     H5     1    1    5    0     110.486     -0.063      0.015     -0.001      0.227
 H5   C3 #11     C1     5    1    1    0     110.486     -0.063      0.003      0.000      0.070
 C1   C3 #11     H6     1    1    5    0     112.271      1.722      0.015      0.014      0.227
 H6   C3 #11     C1     5    1    1    0     112.271      1.722      0.001      0.000      0.070
 C4   C3 #11     H5     1    1    5    0     110.217     -0.332      0.001      0.000      0.227
 H5   C3 #11     C4     5    1    1    0     110.217     -0.332      0.003      0.000      0.070
 C4   C3 #11     H6     1    1    5    0     113.813      3.264      0.001      0.002      0.227
 H6   C3 #11     C4     5    1    1    0     113.813      3.264      0.001      0.001      0.070
 H5   C3 #11     H6     5    1    5    0     108.419     -0.417      0.003      0.000      0.115
 H6   C3 #11     H5     5    1    5    0     108.419     -0.417      0.001      0.000      0.115
 O3   C4 #12     C3     6    1    1    0     108.824      0.691      0.013      0.010      0.417
 C3   C4 #12     O3     1    1    6    0     108.824      0.691      0.001      0.000      0.173
 O3   C4 #12     C6     6    1    1    0     109.398      1.265      0.013      0.018      0.417
 C6   C4 #12     O3     1    1    6    0     109.398      1.265      0.024      0.013      0.173
 O3   C4 #12     H8     6    1    5    0     107.481     -1.096      0.013     -0.016      0.436
 H8   C4 #12     O3     5    1    6    0     107.481     -1.096      0.001      0.000      0.013
 C3   C4 #12     C6     1    1    1    0     103.570     -6.038      0.001     -0.003      0.206
 C6   C4 #12     C3     1    1    1    0     103.570     -6.038      0.024     -0.075      0.206
 C3   C4 #12     H8     1    1    5    0     113.823      3.274      0.001      0.002      0.227
 H8   C4 #12     C3     5    1    1    0     113.823      3.274      0.001      0.000      0.070
 C6   C4 #12     H8     1    1    5    0     113.619      3.070      0.024      0.042      0.227
 H8   C4 #12     C6     5    1    1    0     113.619      3.070      0.001      0.000      0.070
 O4   C5 #13     N2     7    3   10    0     121.598     -5.554      0.006     -0.062      0.771
 N2   C5 #13     O4    10    3    7    0     121.598     -5.554     -0.004      0.020      0.353
 O4   C5 #13     C7     7    3    2    1     122.150     -0.473      0.006     -0.005      0.794
 C7   C5 #13     O4     2    3    7    1     122.150     -0.473      0.024     -0.006      0.214
 N2   C5 #13     C7    10    3    2    1     116.251      4.530     -0.004     -0.028      0.600
 C7   C5 #13     N2     2    3   10    1     116.251      4.530      0.024      0.082      0.298
 O1   C6 #14     C4     6    1    1    0     107.211     -0.922      0.032     -0.031      0.417
 C4   C6 #14     O1     1    1    6    0     107.211     -0.922      0.024     -0.010      0.173
 O1   C6 #14     C8     6    1    1    0     108.213      0.080      0.032      0.003      0.417
 C8   C6 #14     O1     1    1    6    0     108.213      0.080      0.022      0.001      0.173
 O1   C6 #14     H9     6    1    5    0     107.349     -1.228      0.032     -0.043      0.436
 H9   C6 #14     O1     5    1    6    0     107.349     -1.228      0.003      0.000      0.013
 C4   C6 #14     C8     1    1    1    0     113.179      3.571      0.024      0.044      0.206
 C8   C6 #14     C4     1    1    1    0     113.179      3.571      0.022      0.041      0.206
 C4   C6 #14     H9     1    1    5    0     111.463      0.914      0.024      0.012      0.227
 H9   C6 #14     C4     5    1    1    0     111.463      0.914      0.003      0.000      0.070
 C8   C6 #14     H9     1    1    5    0     109.193     -1.356      0.022     -0.017      0.227
 H9   C6 #14     C8     5    1    1    0     109.193     -1.356      0.003     -0.001      0.070
 C5   C7 #15     C9     3    2    2    2     116.869      5.572      0.024      0.038      0.112
 C9   C7 #15     C5     2    2    3    2     116.869      5.572      0.008      0.018      0.155
 C5   C7 #15     C10    3    2    2    3     118.918      0.462      0.024      0.008      0.300
 C10  C7 #15     C5     2    2    3    3     118.918      0.462      0.022      0.008      0.300
 C9   C7 #15     C10    2    2    2    1     124.067      2.517      0.008      0.011      0.219
 C10  C7 #15     C9     2    2    2    1     124.067      2.517      0.022      0.035      0.250
 O5   C8 #16     C6     6    1    1    0     111.500      3.367      0.008      0.027      0.417
 C6   C8 #16     O5     1    1    6    0     111.500      3.367      0.022      0.032      0.173
 O5   C8 #16     H10    6    1    5    0     107.589     -0.988      0.008     -0.008      0.436
 H10  C8 #16     O5     5    1    6    0     107.589     -0.988      0.002      0.000      0.013
 O5   C8 #16     H11    6    1    5    0     107.889     -0.688      0.008     -0.006      0.436
 H11  C8 #16     O5     5    1    6    0     107.889     -0.688      0.001      0.000      0.013
 C6   C8 #16     H10    1    1    5    0     110.742      0.193      0.022      0.002      0.227
 H10  C8 #16     C6     5    1    1    0     110.742      0.193      0.002      0.000      0.070
 C6   C8 #16     H11    1    1    5    0     110.507     -0.042      0.022     -0.001      0.227
 H11  C8 #16     C6     5    1    1    0     110.507     -0.042      0.001      0.000      0.070
 H10  C8 #16     H11    5    1    5    0     108.489     -0.347      0.002      0.000      0.115
 H11  C8 #16     H10    5    1    5    0     108.489     -0.347      0.001      0.000      0.115
 N1   C9 #17     C7    10    2    2    0     123.290      2.462      0.021      0.039      0.300
 C7   C9 #17     N1     2    2   10    0     123.290      2.462      0.008      0.015      0.300
 N1   C9 #17     H1    10    2    5    0     116.418      1.559      0.021      0.024      0.300
 H1   C9 #17     N1     5    2   10    0     116.418      1.559      0.002      0.001      0.100
 C7   C9 #17     H1     2    2    5    0     120.288     -0.716      0.008     -0.003      0.207
 H1   C9 #17     C7     5    2    2    0     120.288     -0.716      0.002     -0.001      0.157
 C7   C10 #18    C11    2    2    2    1     128.289      6.739      0.022      0.093      0.250
 C11  C10 #18    C7     2    2    2    1     128.289      6.739      0.006      0.024      0.219
 C7   C10 #18    H2     2    2    5    1     114.063     -4.379      0.022     -0.064      0.267
 H2   C10 #18    C7     5    2    2    1     114.063     -4.379      0.008     -0.013      0.159
 C11  C10 #18    H2     2    2    5    0     117.573     -3.431      0.006     -0.012      0.207
 H2   C10 #18    C11    5    2    2    0     117.573     -3.431      0.008     -0.010      0.157
 BR1  C11 #19    C10   13    2    2    0     127.971      5.254      0.000      0.003      0.500
 C10  C11 #19    BR1    2    2   13    0     127.971      5.254      0.006      0.026      0.300
 BR1  C11 #19    H3    13    2    5    0     111.832     -1.681      0.000     -0.001      0.350
 H3   C11 #19    BR1    5    2   13    0     111.832     -1.681      0.003     -0.001      0.050
 C10  C11 #19    H3     2    2    5    0     120.166     -0.838      0.006     -0.003      0.207
 H3   C11 #19    C10    5    2    2    0     120.166     -0.838      0.003     -0.001      0.157

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3372


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C9 #17         1 10  3  2         0.873       0.000     -0.020
 C1   N1   C9   C2 #10         1 10  2  3        -0.917       0.000     -0.020
 C2   N1   C9   C1 #9          3 10  2  1         0.914       0.000     -0.020
 C2   N2   C5   H7 #26         3 10  3 28         2.876      -0.005     -0.030
 C2   N2   H7   C5 #13         3 10 28  3        -2.595      -0.004     -0.030
 C5   N2   H7   C2 #10         3 10 28  3         2.602      -0.004     -0.030
 O2   C2   N1   N2 #8          7  3 10 10         0.000       0.000      0.113
 O2   C2   N2   N1 #7          7  3 10 10         0.000       0.000      0.113
 N1   C2   N2   O2 #3         10  3 10  7         0.000       0.000      0.113
 O4   C5   N2   C7 #15         7  3 10  2         0.285       0.000      0.116
 O4   C5   C7   N2 #8          7  3  2 10        -0.287       0.000      0.116
 N2   C5   C7   O4 #5         10  3  2  7         0.270       0.000      0.116
 C5   C7   C9   C10 #18        3  2  2  2         3.670       0.006      0.020
 C5   C7   C10  C9 #17         3  2  2  2        -3.740       0.006      0.020
 C9   C7   C10  C5 #13         2  2  2  3         3.953       0.007      0.020
 N1   C9   C7   H1 #20        10  2  2  5        -0.588       0.000      0.020
 N1   C9   H1   C7 #15        10  2  5  2         0.549       0.000      0.020
 C7   C9   H1   N1 #7          2  2  5 10        -0.569       0.000      0.020
 C7   C10  C11  H2 #21         2  2  2  5        -2.956       0.002      0.013
 C7   C10  H2   C11 #19        2  2  5  2         2.541       0.002      0.013
 C11  C10  H2   C7 #15         2  2  5  2        -2.617       0.002      0.013
 BR1  C11  C10  H3 #22        13  2  2  5         1.906       0.002      0.020
 BR1  C11  H3   C10 #18       13  2  5  2        -1.619       0.001      0.020
 C10  C11  H3   BR1 #1         2  2  5 13         1.738       0.001      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0149


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C11 #19    C10 #18    C7       13   2   2   2     0       0.584     0.001   0.000  12.000   0.000
 BR1  C11 #19    C10 #18    H2       13   2   2   5     0    -176.081     0.056   0.000  12.000   0.000
 O1   C1 #9      N1 #7      C2        6   1  10   3     0    -167.749     0.099   0.000   0.000   1.000
 O1   C1 #9      N1 #7      C9        6   1  10   2     0      13.277     0.265   0.000   0.000   0.300
 O1   C1 #9      C3 #11     C4        6   1   1   1     5      38.140     0.016   0.000   0.000   0.054
 O1   C1 #9      C3 #11     H5        6   1   1   5     0     -78.774     0.703  -0.654   1.072   0.279
 O1   C1 #9      C3 #11     H6        6   1   1   5     0     160.061     0.174  -0.654   1.072   0.279
 O1   C6 #14     C4 #12     O3        6   1   1   6     0     -98.049     2.222   0.408   1.397   0.961
 O1   C6 #14     C4 #12     C3        6   1   1   1     5      17.856     0.043   0.000   0.000   0.054
 O1   C6 #14     C4 #12     H8        6   1   1   5     0     141.847     0.537  -0.654   1.072   0.279
 O1   C6 #14     C8 #16     O5        6   1   1   6     0     -63.063     1.413   0.408   1.397   0.961
 O1   C6 #14     C8 #16     H10       6   1   1   5     0      56.704     0.245  -0.654   1.072   0.279
 O1   C6 #14     C8 #16     H11       6   1   1   5     0     176.949     0.004  -0.654   1.072   0.279
 O2   C2 #10     N1 #7      C1        7   3  10   1     0       0.679    -0.465  -0.319   6.294  -0.147
 O2   C2 #10     N1 #7      C9        7   3  10   2     0     179.655     0.000   0.000   6.000   0.000
 O2   C2 #10     N2 #8      C5        7   3  10   3     0     178.744     0.000   0.776  -0.585  -0.145
 O2   C2 #10     N2 #8      H7        7   3  10  28     0       1.963     0.988   1.435   4.975  -0.454
 O3   C4 #12     C3 #11     C1        6   1   1   1     0      83.152     1.502  -0.688   1.757   0.477
 O3   C4 #12     C3 #11     H5        6   1   1   5     0    -159.738     0.180  -0.654   1.072   0.279
 O3   C4 #12     C3 #11     H6        6   1   1   5     0     -37.694    -0.100  -0.654   1.072   0.279
 O3   C4 #12     C6 #14     C8        6   1   1   1     0     142.705     0.902  -0.688   1.757   0.477
 O3   C4 #12     C6 #14     H9        6   1   1   5     0      19.159    -0.306  -0.654   1.072   0.279
 O4   C5 #13     N2 #8      C2        7   3  10   3     0    -176.112    -0.003   0.776  -0.585  -0.145
 O4   C5 #13     N2 #8      H7        7   3  10  28     0       0.660     0.982   1.435   4.975  -0.454
 O4   C5 #13     C7 #15     C9        7   3   2   2     1     175.381     0.013   0.362   1.978   0.000
 O4   C5 #13     C7 #15     C10       7   3   2   2     1      -0.426     0.362   0.362   1.978   0.000
 O5   C8 #16     C6 #14     C4        6   1   1   1     0      55.605     0.664  -0.688   1.757   0.477
 O5   C8 #16     C6 #14     H9        6   1   1   5     0    -179.610     0.000  -0.654   1.072   0.279
 N1   C1 #9      O1 #2      C6       10   1   6   1     0    -150.975     0.095   0.000   0.000   0.200
 N1   C1 #9      C3 #11     C4       10   1   1   1     0     160.329     0.073   0.000   0.000   0.300
 N1   C1 #9      C3 #11     H5       10   1   1   5     0      43.416     0.076   0.000   0.000   0.427
 N1   C1 #9      C3 #11     H6       10   1   1   5     0     -77.749     0.086   0.000   0.000   0.427
 N1   C2 #10     N2 #8      C5       10   3  10   3     0      -1.283     0.003   0.000   6.000   0.000
 N1   C2 #10     N2 #8      H7       10   3  10  28     0    -178.064     0.007   0.000   3.495   1.291
 N1   C9 #17     C7 #15     C5       10   2   2   3     0       3.112     0.035   0.000  12.000   0.000
 N1   C9 #17     C7 #15     C10      10   2   2   2     0     178.680     0.006   0.000  12.000   0.000
 N2   C2 #10     N1 #7      C1       10   3  10   1     0    -179.293     0.001   0.000   6.000   0.000
 N2   C2 #10     N1 #7      C9       10   3  10   2     0      -0.317     0.000   0.000   6.000   0.000
 N2   C5 #13     C7 #15     C9       10   3   2   2     1      -4.300     0.479   0.095   1.583   0.380
 N2   C5 #13     C7 #15     C10      10   3   2   2     1     179.894     0.000   0.095   1.583   0.380
 C1   O1 #2      C6 #14     C4        1   6   1   1     5       6.134    -0.578   0.000   0.243  -0.596
 C1   O1 #2      C6 #14     C8        1   6   1   1     0     128.526     1.052  -0.681   0.755   0.755
 C1   O1 #2      C6 #14     H9        1   6   1   5     0    -113.740     0.993   0.571   0.319   0.570
 C1   N1 #7      C9 #17     C7        1  10   2   2     0     178.115     0.006   0.000   6.000   0.000
 C1   N1 #7      C9 #17     H1        1  10   2   5     0      -2.542     0.012   0.000   6.000   0.000
 C1   C3 #11     C4 #12     C6        1   1   1   1     5     -33.160     0.439   0.144  -0.547   1.126
 C1   C3 #11     C4 #12     H8        1   1   1   5     0    -157.016     0.014   0.639  -0.630   0.264
 C2   N1 #7      C1 #9      C3        3  10   1   1     0      73.491     0.092  -1.027   0.694   0.948
 C2   N1 #7      C1 #9      H4        3  10   1   5     0     -49.609    -0.937  -2.099   1.363   0.021
 C2   N1 #7      C9 #17     C7        3  10   2   2     0      -0.810     0.001   0.000   6.000   0.000
 C2   N1 #7      C9 #17     H1        3  10   2   5     0     178.533     0.004   0.000   6.000   0.000
 C2   N2 #8      C5 #13     C7        3  10   3   2     2       3.570     0.023   0.000   6.000   0.000
 C3   C1 #9      O1 #2      C6        1   1   6   1     5     -27.782    -0.280   0.000   0.243  -0.596
 C3   C1 #9      N1 #7      C9        1   1  10   2     0    -105.482     0.259   0.000   0.000   0.300
 C3   C4 #12     O3 #4      H12       1   1   6  21     0      66.956     0.236   0.000   0.270   0.237
 C3   C4 #12     C6 #14     C8        1   1   1   1     0    -101.389     0.955   0.103   0.681   0.332
 C3   C4 #12     C6 #14     H9        1   1   1   5     0     135.065     0.004   0.639  -0.630   0.264
 C4   C3 #11     C1 #9      H4        1   1   1   5     0     -77.795    -0.162   0.639  -0.630   0.264
 C4   C6 #14     C8 #16     H10       1   1   1   5     0     175.372     0.001   0.639  -0.630   0.264
 C4   C6 #14     C8 #16     H11       1   1   1   5     0     -64.383    -0.051   0.639  -0.630   0.264
 C5   C7 #15     C9 #17     H1        3   2   2   5     0    -176.207     0.053   0.000  12.000   0.000
 C5   C7 #15     C10 #18    C11       3   2   2   2     1    -133.381     0.951   0.000   1.800   0.000
 C5   C7 #15     C10 #18    H2        3   2   2   5     1      43.381     0.849   0.000   1.800   0.000
 C6   O1 #2      C1 #9      H4        1   6   1   5     0      90.301     0.892   0.571   0.319   0.570
 C6   C4 #12     O3 #4      H12       1   1   6  21     0     179.467     0.000   0.000   0.270   0.237
 C6   C4 #12     C3 #11     H5        1   1   1   5     0      83.950    -0.179   0.639  -0.630   0.264
 C6   C4 #12     C3 #11     H6        1   1   1   5     0    -154.006     0.016   0.639  -0.630   0.264
 C6   C8 #16     O5 #6      H13       1   1   6  21     0      68.054     0.243   0.000   0.270   0.237
 C7   C5 #13     N2 #8      H7        2   3  10  28     2    -179.658     0.000  -0.287   7.142   0.120
 C7   C10 #18    C11 #19    H3        2   2   2   5     0     178.379     0.010   0.000  12.000   0.000
 C8   C6 #14     C4 #12     H8        1   1   1   5     0      22.601     0.703   0.639  -0.630   0.264
 C9   N1 #7      C1 #9      H4        2  10   1   5     0     131.418     0.274   0.000   0.000   0.300
 C9   C7 #15     C10 #18    C11       2   2   2   2     1      51.135     1.106   0.094   1.621   0.877
 C9   C7 #15     C10 #18    H2        2   2   2   5     1    -132.102     0.049   0.317   1.421  -0.870
 C10  C7 #15     C9 #17     H1        2   2   2   5     0      -0.639     0.001   0.000  12.000   0.000
 H2   C10 #18    C11 #19    H3        5   2   2   5     0       1.714     0.011   0.000  12.000   0.000
 H4   C1 #9      C3 #11     H5        5   1   1   5     0     165.292    -0.040   0.284  -1.386   0.314
 H4   C1 #9      C3 #11     H6        5   1   1   5     0      44.127    -0.377   0.284  -1.386   0.314
 H5   C3 #11     C4 #12     H8        5   1   1   5     0     -39.907    -0.240   0.284  -1.386   0.314
 H6   C3 #11     C4 #12     H8        5   1   1   5     0      82.137    -1.104   0.284  -1.386   0.314
 H8   C4 #12     O3 #4      H12       5   1   6  21     0     -56.738     0.271   0.596  -0.276   0.346
 H8   C4 #12     C6 #14     H9        5   1   1   5     0    -100.945    -0.979   0.284  -1.386   0.314
 H9   C6 #14     C8 #16     H10       5   1   1   5     0     -59.842    -0.823   0.284  -1.386   0.314
 H9   C6 #14     C8 #16     H11       5   1   1   5     0      60.402    -0.836   0.284  -1.386   0.314
 H10  C8 #16     O5 #6      H13       5   1   6  21     0     -53.560     0.306   0.596  -0.276   0.346
 H11  C8 #16     O5 #6      H13       5   1   6  21     0    -170.425     0.018   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    14.6149


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -58.717    23.859    60.861   -37.003   -87.351     4.775

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O1 #2       3.194   -0.015    0.293   -0.309   29.239  3.558  0.076 
 O5 #6      BR1 #1      3.946   -0.141    0.188   -0.329    6.217  4.031  0.143 
 O5 #6      O1 #2       2.877    0.374    0.980   -0.606   32.398  3.558  0.076 
 N1 #7      BR1 #1      4.623   -0.116    0.038   -0.153    3.667  4.139  0.158 
 N1 #7      O4 #5       4.007   -0.059    0.026   -0.085   21.884  3.717  0.070 
 N1 #7      O5 #6       4.166   -0.053    0.018   -0.070   25.126  3.742  0.071 
 C1 #9      O2 #3       2.750    1.365    2.350   -0.985  -29.413  3.747  0.067 
 C1 #9      O3 #4       2.959    0.555    1.211   -0.655  -32.655  3.771  0.068 
 C1 #9      O5 #6       3.577   -0.059    0.132   -0.192  -36.115  3.771  0.068 
 C1 #9      N2 #8       3.659   -0.054    0.163   -0.217  -19.085  3.914  0.070 
 C2 #10     O1 #2       3.660   -0.064    0.108   -0.171  -25.939  3.799  0.067 
 C2 #10     O4 #5       3.542   -0.052    0.147   -0.199  -27.268  3.776  0.066 
 C3 #11     O2 #3       3.138    0.155    0.577   -0.421    0.000  3.747  0.067 
 C3 #11     O5 #6       3.201    0.110    0.505   -0.394    0.000  3.771  0.068 
 C3 #11     N2 #8       4.339   -0.053    0.018   -0.071    0.000  3.914  0.070 
 C3 #11     C2 #10      3.115    0.534    1.178   -0.644    0.000  3.961  0.068 
 C4 #12     O5 #6       2.947    0.591    1.263   -0.672  -15.824  3.771  0.068 
 C4 #12     N1 #7       3.671   -0.055    0.157   -0.212   -8.792  3.914  0.070 
 C4 #12     C2 #10      4.483   -0.047    0.013   -0.060   14.152  3.961  0.068 
 C5 #13     BR1 #1      4.637   -0.118    0.040   -0.158   -4.798  4.175  0.157 
 C5 #13     O2 #3       3.532   -0.051    0.152   -0.203  -24.397  3.776  0.066 
 C5 #13     N1 #7       2.781    2.240    3.559   -1.319  -25.406  3.938  0.070 
 C5 #13     C1 #9       4.240   -0.059    0.028   -0.087   27.639  3.961  0.068 
 C6 #14     N1 #7       3.588   -0.038    0.208   -0.247   -8.993  3.914  0.070 
 C7 #15     BR1 #1      3.395    1.044    2.464   -1.420   -0.114  4.265  0.162 
 C7 #15     O1 #2       4.072   -0.060    0.040   -0.100   -0.650  3.936  0.063 
 C7 #15     O2 #3       4.073   -0.057    0.037   -0.094   -0.661  3.916  0.061 
 C7 #15     C1 #9       3.731   -0.036    0.201   -0.237    0.550  4.075  0.067 
 C7 #15     C2 #10      2.845    2.570    3.976   -1.406    0.855  4.095  0.067 
 C7 #15     C3 #11      4.611   -0.046    0.013   -0.059    0.000  4.075  0.067 
 C8 #16     BR1 #1      4.995   -0.079    0.014   -0.093   -2.027  4.157  0.156 
 C8 #16     O3 #4       3.692   -0.067    0.089   -0.156  -12.672  3.771  0.068 
 C8 #16     N1 #7       4.417   -0.049    0.014   -0.063   -9.765  3.914  0.070 
 C8 #16     C1 #9       3.474    0.014    0.320   -0.307   11.478  3.938  0.068 
 C8 #16     C3 #11      3.337    0.116    0.514   -0.398    0.000  3.938  0.068 
 C9 #17     BR1 #1      3.485    0.652    1.853   -1.201    0.424  4.265  0.162 
 C9 #17     O1 #2       2.737    2.382    3.691   -1.309    2.052  3.936  0.063 
 C9 #17     O2 #3       3.558   -0.026    0.201   -0.227    1.613  3.916  0.061 
 C9 #17     O4 #5       3.544   -0.022    0.211   -0.233    1.619  3.916  0.061 
 C9 #17     O5 #6       4.029   -0.061    0.046   -0.108    2.270  3.936  0.063 
 C9 #17     N2 #8       2.704    3.953    5.804   -1.851    1.817  4.055  0.068 
 C9 #17     C3 #11      3.461    0.106    0.490   -0.385    0.000  4.075  0.067 
 C9 #17     C4 #12      4.472   -0.052    0.020   -0.072   -0.843  4.075  0.067 
 C9 #17     C6 #14      4.025   -0.066    0.078   -0.144   -0.936  4.075  0.067 
 C9 #17     C8 #16      4.447   -0.054    0.021   -0.075   -0.848  4.075  0.067 
 C10 #18    O4 #5       2.857    1.342    2.277   -0.936    7.325  3.916  0.061 
 C10 #18    N1 #7       3.748   -0.045    0.182   -0.227    4.614  4.055  0.068 
 C10 #18    N2 #8       3.749   -0.045    0.182   -0.227    4.819  4.055  0.068 
 C10 #18    C2 #10      4.296   -0.062    0.036   -0.098   -7.909  4.095  0.067 
 C11 #19    O4 #5       4.004   -0.060    0.046   -0.105    1.868  3.916  0.061 
 C11 #19    N1 #7       4.517   -0.050    0.017   -0.067    1.364  4.055  0.068 
 C11 #19    C5 #13      3.704   -0.023    0.234   -0.258   -1.634  4.095  0.067 
 C11 #19    C9 #17      3.174    0.934    1.757   -0.823    0.127  4.193  0.068 
 H1 #20     BR1 #1      3.088    0.388    0.887   -0.499   -1.746  3.900  0.055 
 H1 #20     O1 #2       2.302    1.400    2.157   -0.756  -11.857  3.325  0.035 
 H1 #20     O5 #6       3.366   -0.035    0.030   -0.065   -9.917  3.325  0.035 
 H1 #20     N2 #8       3.787   -0.026    0.014   -0.040   -6.361  3.563  0.030 
 H1 #20     C1 #9       2.648    0.557    0.965   -0.408    8.031  3.599  0.028 
 H1 #20     C2 #10      3.370   -0.019    0.071   -0.090    7.538  3.633  0.027 
 H1 #20     C3 #11      3.598   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H1 #20     C5 #13      3.422   -0.023    0.059   -0.081    6.624  3.633  0.027 
 H1 #20     C6 #14      3.518   -0.028    0.038   -0.065    3.909  3.599  0.028 
 H1 #20     C8 #16      3.691   -0.027    0.020   -0.048    3.728  3.599  0.028 
 H1 #20     C10 #18     2.715    0.678    1.105   -0.427   -2.027  3.793  0.025 
 H1 #20     C11 #19     3.044    0.138    0.343   -0.205   -0.644  3.793  0.025 
 H2 #21     BR1 #1      3.848   -0.055    0.065   -0.120   -1.054  3.900  0.055 
 H2 #21     O4 #5       2.702    0.124    0.379   -0.255  -10.318  3.280  0.036 
 H2 #21     C5 #13      2.768    0.346    0.666   -0.320    8.161  3.633  0.027 
 H2 #21     C9 #17      3.274    0.022    0.150   -0.128   -0.461  3.793  0.025 
 H3 #22     C7 #15      3.474   -0.013    0.074   -0.087    0.153  3.793  0.025 
 H3 #22     H2 #21      2.390    0.115    0.292   -0.177    2.296  2.970  0.022 
 H4 #23     O2 #3       2.580    0.284    0.627   -0.343    0.000  3.280  0.036 
 H4 #23     O3 #4       2.786    0.081    0.304   -0.223    0.000  3.325  0.035 
 H4 #23     C2 #10      2.619    0.697    1.151   -0.455    0.000  3.633  0.027 
 H4 #23     C4 #12      2.736    0.364    0.695   -0.331    0.000  3.599  0.028 
 H4 #23     C6 #14      2.811    0.246    0.525   -0.279    0.000  3.599  0.028 
 H4 #23     C9 #17      3.243    0.032    0.168   -0.136    0.000  3.793  0.025 
 H5 #24     O1 #2       2.770    0.094    0.325   -0.231    0.000  3.325  0.035 
 H5 #24     O2 #3       3.595   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H5 #24     O3 #4       3.321   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H5 #24     O5 #6       2.686    0.177    0.459   -0.282    0.000  3.325  0.035 
 H5 #24     N1 #7       2.646    0.526    0.934   -0.408    0.000  3.563  0.030 
 H5 #24     C2 #10      3.326   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H5 #24     C6 #14      2.829    0.223    0.491   -0.268    0.000  3.599  0.028 
 H5 #24     C8 #16      3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H5 #24     C9 #17      3.288    0.018    0.143   -0.124    0.000  3.793  0.025 
 H5 #24     H4 #23      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #25     O1 #2       3.313   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H6 #25     O2 #3       2.685    0.141    0.406   -0.266    0.000  3.280  0.036 
 H6 #25     O3 #4       2.552    0.402    0.794   -0.393    0.000  3.325  0.035 
 H6 #25     N1 #7       2.924    0.109    0.324   -0.214    0.000  3.563  0.030 
 H6 #25     C2 #10      3.056    0.058    0.227   -0.169    0.000  3.633  0.027 
 H6 #25     C6 #14      3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H6 #25     H4 #23      2.447    0.073    0.225   -0.152    0.000  2.970  0.022 
 H7 #26     O2 #3       2.443   -0.019    0.019   -0.038  -21.072  2.443  0.019 
 H7 #26     O4 #5       2.470   -0.019    0.016   -0.035  -20.842  2.443  0.019 
 H7 #26     C7 #15      3.341   -0.031    0.040   -0.071    0.391  3.403  0.031 
 H7 #26     C9 #17      3.711   -0.025    0.010   -0.035   -1.339  3.403  0.031 
 H8 #27     O1 #2       3.296   -0.035    0.039   -0.075    0.000  3.325  0.035 
 H8 #27     O5 #6       2.852    0.041    0.232   -0.192    0.000  3.325  0.035 
 H8 #27     C1 #9       3.326   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H8 #27     C8 #16      2.645    0.565    0.977   -0.412    0.000  3.599  0.028 
 H8 #27     H5 #24      2.430    0.084    0.243   -0.159    0.000  2.970  0.022 
 H8 #27     H6 #25      2.730   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H9 #28     O3 #4       2.462    0.648    1.142   -0.494    0.000  3.325  0.035 
 H9 #28     O5 #6       3.376   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H9 #28     C1 #9       3.005    0.070    0.252   -0.181    0.000  3.599  0.028 
 H9 #28     C3 #11      3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H9 #28     H4 #23      3.133   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H9 #28     H8 #27      2.838   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H10 #29    O1 #2       2.649    0.225    0.533   -0.308    0.000  3.325  0.035 
 H10 #29    C4 #12      3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H10 #29    H9 #28      2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H11 #30    O1 #2       3.371   -0.035    0.030   -0.064    0.000  3.325  0.035 
 H11 #30    C4 #12      2.849    0.199    0.455   -0.256    0.000  3.599  0.028 
 H11 #30    H8 #27      2.583    0.014    0.121   -0.107    0.000  2.970  0.022 
 H11 #30    H9 #28      2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H12 #31    C1 #9       3.469   -0.030    0.016   -0.045   21.897  3.276  0.033 
 H12 #31    C3 #11      2.600    0.225    0.521   -0.296    0.000  3.276  0.033 
 H12 #31    C6 #14      3.260   -0.033    0.035   -0.068    8.427  3.276  0.033 
 H12 #31    H6 #25      2.379    0.031    0.151   -0.120    0.000  2.792  0.021 
 H12 #31    H8 #27      2.260    0.102    0.268   -0.167    0.000  2.792  0.021 
 H13 #32    O1 #2       2.552   -0.018    0.012   -0.030  -28.591  2.469  0.019 
 H13 #32    C1 #9       3.229   -0.033    0.040   -0.073   23.496  3.276  0.033 
 H13 #32    C3 #11      3.184   -0.032    0.048   -0.080    0.000  3.276  0.033 
 H13 #32    C4 #12      3.296   -0.033    0.031   -0.064   11.115  3.276  0.033 
 H13 #32    C6 #14      2.649    0.162    0.425   -0.263   10.335  3.276  0.033 
 H13 #32    C9 #17      3.170   -0.023    0.077   -0.100   -1.692  3.403  0.031 
 H13 #32    H1 #20      2.462    0.005    0.100   -0.096    7.932  2.792  0.021 
 H13 #32    H5 #24      2.624   -0.017    0.046   -0.063    0.000  2.792  0.021 
 H13 #32    H10 #29     2.220    0.139    0.326   -0.187    0.000  2.792  0.021 
 H13 #32    H11 #30     2.833   -0.021    0.018   -0.038    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIKJAK

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         4    C8 #8         4
 C9 #9         4    C10 #10       4    C11 #11       4    N1 #12       40
 N2 #13       42    N3 #14       42    N4 #15       42    N5 #16       42
 N6 #17       42    H1 #18       28    H2 #19       28    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CSP    C8 #8       CSP 
 C9 #9       CSP    C10 #10     CSP    C11 #11     CSP    N1 #12      NC=C
 N2 #13      NSP    N3 #14      NSP    N4 #15      NSP    N5 #16      NSP 
 N6 #17      NSP    H1 #18      HNCC   H2 #19      HNCC   H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.038    C2 #2     -0.073    C3 #3      0.138    C4 #4      0.400
 C5 #5      0.000    C6 #6      0.538    C7 #7      0.492    C8 #8      0.357
 C9 #9      0.357    C10 #10    0.357    C11 #11    0.357    N1 #12    -0.900
 N2 #13    -0.557    N3 #14    -0.557    N4 #15    -0.557    N5 #16    -0.557
 N6 #17    -0.557    H1 #18     0.400    H2 #19     0.400    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N1 #12     0.000
 N2 #13     0.000    N3 #14     0.000    N4 #15     0.000    N5 #16     0.000
 N6 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.79221
 
 Bond Stretching          4.82110
 Angle Bending            6.70820
 Out-of-Plane Bending    -0.50836
 Stretch-Bend            -0.77330
 Bond Torsion
     Rotatable Bonds      1.16746
     Ring Bonds          -3.36083
     Total Torsion       -2.19337
 Nonbonded
     vdW Repulsion       51.34936
     vdW Attraction     -30.22715
     Net vdW             21.12220
 Electrostatic           13.61574
 
     RMS gradient =  1.82E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.358    1.333    0.025     0.414     9.505
 C1 #1      C6 #6          2    1     0      1.562    1.482    0.080     1.802     4.539
 C1 #1      N1 #12         2   40     0      1.394    1.370    0.024     0.240     6.110
 C2 #2      C3 #3          2    1     0      1.512    1.482    0.030     0.279     4.539
 C2 #2      C7 #7          2    4     1      1.433    1.415    0.018     0.132     5.657
 C3 #3      C4 #4          1    1     0      1.538    1.508    0.030     0.264     4.258
 C3 #3      H3 #20         1    5     0      1.100    1.093    0.007     0.018     4.766
 C3 #3      H4 #21         1    5     0      1.100    1.093    0.007     0.019     4.766
 C4 #4      C5 #5          1    1     0      1.541    1.508    0.033     0.304     4.258
 C4 #4      C8 #8          1    4     0      1.479    1.459    0.020     0.127     4.707
 C4 #4      C9 #9          1    4     0      1.474    1.459    0.015     0.075     4.707
 C5 #5      C6 #6          1    1     0      1.556    1.508    0.048     0.651     4.258
 C5 #5      H5 #22         1    5     0      1.101    1.093    0.008     0.024     4.766
 C5 #5      H6 #23         1    5     0      1.103    1.093    0.010     0.032     4.766
 C6 #6      C10 #10        1    4     0      1.483    1.459    0.024     0.181     4.707
 C6 #6      C11 #11        1    4     0      1.486    1.459    0.027     0.235     4.707
 C7 #7      N2 #13         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C8 #8      N3 #14         4   42     0      1.160    1.160    0.000     0.000    16.582
 C9 #9      N4 #15         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C10 #10    N5 #16         4   42     0      1.160    1.160    0.000     0.000    16.582
 C11 #11    N6 #17         4   42     0      1.161    1.160    0.001     0.001    16.582
 N1 #12     H1 #18        40   28     0      1.023    1.018    0.005     0.010     6.576
 N1 #12     H2 #19        40   28     0      1.022    1.018    0.004     0.007     6.576

      TOTAL BOND STRAIN ENERGY =     4.8211


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     2    2    1    0     121.003    122.141     -1.138      0.019      0.672
 C2   C1 #1      N1     2    2   40    0     121.957    126.830     -4.873      0.416      0.773
 C6   C1 #1      N1     1    2   40    0     117.037    118.515     -1.478      0.048      0.982
 C1   C2 #2      C3     2    2    1    0     123.591    122.141      1.450      0.031      0.672
 C1   C2 #2      C7     2    2    4    1     120.845    121.053     -0.208      0.001      0.902
 C3   C2 #2      C7     1    2    4    1     115.561    121.613     -6.052      0.708      0.846
 C2   C3 #3      C4     2    1    1    0     114.429    109.445      4.984      0.387      0.736
 C2   C3 #3      H3     2    1    5    0     107.181    110.292     -3.111      0.137      0.632
 C2   C3 #3      H4     2    1    5    0     109.457    110.292     -0.835      0.010      0.632
 C4   C3 #3      H3     1    1    5    0     110.247    110.549     -0.302      0.001      0.636
 C4   C3 #3      H4     1    1    5    0     109.325    110.549     -1.224      0.021      0.636
 H3   C3 #3      H4     5    1    5    0     105.837    108.836     -2.999      0.104      0.516
 C3   C4 #4      C5     1    1    1    0     108.924    109.608     -0.684      0.009      0.851
 C3   C4 #4      C8     1    1    4    0     108.304    110.265     -1.961      0.086      1.006
 C3   C4 #4      C9     1    1    4    0     109.902    110.265     -0.363      0.003      1.006
 C5   C4 #4      C8     1    1    4    0     108.618    110.265     -1.647      0.061      1.006
 C5   C4 #4      C9     1    1    4    0     111.731    110.265      1.466      0.047      1.006
 C8   C4 #4      C9     4    1    4    0     109.289    114.186     -4.897      0.519      0.954
 C4   C5 #5      C6     1    1    1    0     114.957    109.608      5.349      0.514      0.851
 C4   C5 #5      H5     1    1    5    0     110.221    110.549     -0.328      0.002      0.636
 C4   C5 #5      H6     1    1    5    0     107.438    110.549     -3.111      0.138      0.636
 C6   C5 #5      H5     1    1    5    0     110.159    110.549     -0.390      0.002      0.636
 C6   C5 #5      H6     1    1    5    0     108.829    110.549     -1.720      0.042      0.636
 H5   C5 #5      H6     5    1    5    0     104.685    108.836     -4.151      0.201      0.516
 C1   C6 #6      C5     2    1    1    0     113.814    109.445      4.369      0.299      0.736
 C1   C6 #6      C10    2    1    4    0     109.272    109.873     -0.601      0.008      1.022
 C1   C6 #6      C11    2    1    4    0     108.163    109.873     -1.710      0.066      1.022
 C5   C6 #6      C10    1    1    4    0     109.272    110.265     -0.993      0.022      1.006
 C5   C6 #6      C11    1    1    4    0     106.916    110.265     -3.349      0.253      1.006
 C10  C6 #6      C11    4    1    4    0     109.305    114.186     -4.881      0.515      0.954
 C2   C7 #7      N2     2    4   42    1     178.824    180.000     -1.176      0.014      0.474
 C4   C8 #8      N3     1    4   42    0     177.623    180.000     -2.377      0.057      0.463
 C4   C9 #9      N4     1    4   42    0     178.136    180.000     -1.864      0.035      0.463
 C6   C10 #10    N5     1    4   42    0     177.429    180.000     -2.571      0.067      0.463
 C6   C11 #11    N6     1    4   42    0     178.176    180.000     -1.824      0.034      0.463
 C1   N1 #12     H1     2   40   28    0     118.181    111.053      7.128      0.812      0.767
 C1   N1 #12     H2     2   40   28    0     118.753    111.053      7.700      0.943      0.767
 H1   N1 #12     H2    28   40   28    0     111.710    109.160      2.550      0.078      0.560

     TOTAL ANGLE STRAIN ENERGY =     6.7082


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     2    2    1    0     121.003     -1.138      0.025     -0.015      0.207
 C6   C1 #1      C2     1    2    2    0     121.003     -1.138      0.080     -0.047      0.203
 C2   C1 #1      N1     2    2   40    0     121.957     -4.873      0.025     -0.089      0.289
 N1   C1 #1      C2    40    2    2    0     121.957     -4.873      0.024     -0.114      0.390
 C6   C1 #1      N1     1    2   40    0     117.037     -1.478      0.080     -0.090      0.300
 N1   C1 #1      C6    40    2    1    0     117.037     -1.478      0.024     -0.027      0.300
 C1   C2 #2      C3     2    2    1    0     123.591      1.450      0.025      0.019      0.207
 C3   C2 #2      C1     1    2    2    0     123.591      1.450      0.030      0.022      0.203
 C1   C2 #2      C7     2    2    4    2     120.845     -0.208      0.025     -0.004      0.300
 C7   C2 #2      C1     4    2    2    2     120.845     -0.208      0.018     -0.003      0.300
 C3   C2 #2      C7     1    2    4    2     115.561     -6.052      0.030     -0.137      0.300
 C7   C2 #2      C3     4    2    1    2     115.561     -6.052      0.018     -0.084      0.300
 C2   C3 #3      C4     2    1    1    0     114.429      4.984      0.030      0.074      0.197
 C4   C3 #3      C2     1    1    2    0     114.429      4.984      0.030      0.051      0.136
 C2   C3 #3      H3     2    1    5    0     107.181     -3.111      0.030     -0.055      0.234
 H3   C3 #3      C2     5    1    2    0     107.181     -3.111      0.007     -0.005      0.088
 C2   C3 #3      H4     2    1    5    0     109.457     -0.835      0.030     -0.015      0.234
 H4   C3 #3      C2     5    1    2    0     109.457     -0.835      0.007     -0.001      0.088
 C4   C3 #3      H3     1    1    5    0     110.247     -0.302      0.030     -0.005      0.227
 H3   C3 #3      C4     5    1    1    0     110.247     -0.302      0.007      0.000      0.070
 C4   C3 #3      H4     1    1    5    0     109.325     -1.224      0.030     -0.021      0.227
 H4   C3 #3      C4     5    1    1    0     109.325     -1.224      0.007     -0.002      0.070
 H3   C3 #3      H4     5    1    5    0     105.837     -2.999      0.007     -0.006      0.115
 H4   C3 #3      H3     5    1    5    0     105.837     -2.999      0.007     -0.006      0.115
 C3   C4 #4      C5     1    1    1    0     108.924     -0.684      0.030     -0.011      0.206
 C5   C4 #4      C3     1    1    1    0     108.924     -0.684      0.033     -0.012      0.206
 C3   C4 #4      C8     1    1    4    0     108.304     -1.961      0.030     -0.045      0.300
 C8   C4 #4      C3     4    1    1    0     108.304     -1.961      0.020     -0.029      0.300
 C3   C4 #4      C9     1    1    4    0     109.902     -0.363      0.030     -0.008      0.300
 C9   C4 #4      C3     4    1    1    0     109.902     -0.363      0.015     -0.004      0.300
 C5   C4 #4      C8     1    1    4    0     108.618     -1.647      0.033     -0.040      0.300
 C8   C4 #4      C5     4    1    1    0     108.618     -1.647      0.020     -0.025      0.300
 C5   C4 #4      C9     1    1    4    0     111.731      1.466      0.033      0.036      0.300
 C9   C4 #4      C5     4    1    1    0     111.731      1.466      0.015      0.017      0.300
 C8   C4 #4      C9     4    1    4    0     109.289     -4.897      0.020     -0.073      0.300
 C9   C4 #4      C8     4    1    4    0     109.289     -4.897      0.015     -0.056      0.300
 C4   C5 #5      C6     1    1    1    0     114.957      5.349      0.033      0.090      0.206
 C6   C5 #5      C4     1    1    1    0     114.957      5.349      0.048      0.134      0.206
 C4   C5 #5      H5     1    1    5    0     110.221     -0.328      0.033     -0.006      0.227
 H5   C5 #5      C4     5    1    1    0     110.221     -0.328      0.008      0.000      0.070
 C4   C5 #5      H6     1    1    5    0     107.438     -3.111      0.033     -0.058      0.227
 H6   C5 #5      C4     5    1    1    0     107.438     -3.111      0.010     -0.005      0.070
 C6   C5 #5      H5     1    1    5    0     110.159     -0.390      0.048     -0.011      0.227
 H5   C5 #5      C6     5    1    1    0     110.159     -0.390      0.008     -0.001      0.070
 C6   C5 #5      H6     1    1    5    0     108.829     -1.720      0.048     -0.047      0.227
 H6   C5 #5      C6     5    1    1    0     108.829     -1.720      0.010     -0.003      0.070
 H5   C5 #5      H6     5    1    5    0     104.685     -4.151      0.008     -0.010      0.115
 H6   C5 #5      H5     5    1    5    0     104.685     -4.151      0.010     -0.012      0.115
 C1   C6 #6      C5     2    1    1    0     113.814      4.369      0.080      0.174      0.197
 C5   C6 #6      C1     1    1    2    0     113.814      4.369      0.048      0.072      0.136
 C1   C6 #6      C10    2    1    4    0     109.272     -0.601      0.080     -0.036      0.300
 C10  C6 #6      C1     4    1    2    0     109.272     -0.601      0.024     -0.011      0.300
 C1   C6 #6      C11    2    1    4    0     108.163     -1.710      0.080     -0.104      0.300
 C11  C6 #6      C1     4    1    2    0     108.163     -1.710      0.027     -0.035      0.300
 C5   C6 #6      C10    1    1    4    0     109.272     -0.993      0.048     -0.036      0.300
 C10  C6 #6      C5     4    1    1    0     109.272     -0.993      0.024     -0.018      0.300
 C5   C6 #6      C11    1    1    4    0     106.916     -3.349      0.048     -0.122      0.300
 C11  C6 #6      C5     4    1    1    0     106.916     -3.349      0.027     -0.068      0.300
 C10  C6 #6      C11    4    1    4    0     109.305     -4.881      0.024     -0.087      0.300
 C11  C6 #6      C10    4    1    4    0     109.305     -4.881      0.027     -0.099      0.300
 C1   N1 #12     H1     2   40   28    0     118.181      7.128      0.024      0.146      0.342
 H1   N1 #12     C1    28   40    2    0     118.181      7.128      0.005      0.013      0.156
 C1   N1 #12     H2     2   40   28    0     118.753      7.700      0.024      0.158      0.342
 H2   N1 #12     C1    28   40    2    0     118.753      7.700      0.004      0.012      0.156
 H1   N1 #12     H2    28   40   28    0     111.710      2.550      0.005      0.003      0.094
 H2   N1 #12     H1    28   40   28    0     111.710      2.550      0.004      0.002      0.094

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7733


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N1 #12         2  2  1 40        -0.557       0.000      0.020
 C2   C1   N1   C6 #6          2  2 40  1         0.563       0.000      0.020
 C6   C1   N1   C2 #2          1  2 40  2        -0.536       0.000      0.020
 C1   C2   C3   C7 #7          2  2  1  4         0.499       0.000      0.020
 C1   C2   C7   C3 #3          2  2  4  1        -0.484       0.000      0.020
 C3   C2   C7   C1 #1          1  2  4  2         0.461       0.000      0.020
 C1   N1   H1   H2 #19         2 40 28 28       -33.818      -0.175     -0.007
 C1   N1   H2   H1 #18         2 40 28 28        34.027      -0.178     -0.007
 H1   N1   H2   C1 #1         28 40 28  2       -31.873      -0.156     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5084


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        2   2   1   1     0     -21.538    -0.890  -0.494   0.274  -0.630
 C1   C2 #2      C3 #3      H3        2   2   1   5     0     101.030    -0.606   0.501  -0.410  -0.535
 C1   C2 #2      C3 #3      H4        2   2   1   5     0    -144.628    -0.433   0.501  -0.410  -0.535
 C1   C6 #6      C5 #5      C4        2   1   1   1     0      33.195     0.104  -0.295   0.438   0.584
 C1   C6 #6      C5 #5      H5        2   1   1   5     0     158.432    -0.003   0.321  -0.411   0.144
 C1   C6 #6      C5 #5      H6        2   1   1   5     0     -87.331    -0.180   0.321  -0.411   0.144
 C2   C1 #1      C6 #6      C5        2   2   1   1     0      -3.924    -1.116  -0.494   0.274  -0.630
 C2   C1 #1      C6 #6      C10       2   2   1   4     0     118.522    -0.649   0.000   0.000  -0.650
 C2   C1 #1      C6 #6      C11       2   2   1   4     0    -122.577    -0.647   0.000   0.000  -0.650
 C2   C1 #1      N1 #12     H1        2   2  40  28     0      13.556    -0.260   0.000   3.756  -0.530
 C2   C1 #1      N1 #12     H2        2   2  40  28     0     154.149     0.506   0.000   3.756  -0.530
 C2   C3 #3      C4 #4      C5        2   1   1   1     0      48.049     0.051  -0.295   0.438   0.584
 C2   C3 #3      C4 #4      C8        2   1   1   4     0     166.012     0.038   0.000   0.000   0.300
 C2   C3 #3      C4 #4      C9        2   1   1   4     0     -74.661     0.042   0.000   0.000   0.300
 C3   C2 #2      C1 #1      C6        1   2   2   1     0      -1.793    -0.391  -0.403  12.000   0.000
 C3   C2 #2      C1 #1      N1        1   2   2  40     0     177.551     0.022   0.000  12.000   0.000
 C3   C4 #4      C5 #5      C6        1   1   1   1     0     -54.720     0.541   0.103   0.681   0.332
 C3   C4 #4      C5 #5      H5        1   1   1   5     0    -179.925     0.000   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      H6        1   1   1   5     0      66.567    -0.076   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      C7        1   1   2   4     2     157.909     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      C10       1   1   1   4     0     -89.251     0.144   0.000   0.000   0.300
 C4   C5 #5      C6 #6      C11       1   1   1   4     0     152.559     0.130   0.000   0.000   0.300
 C5   C4 #4      C3 #3      H3        1   1   1   5     0     -72.839    -0.133   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H4        1   1   1   5     0     171.210     0.003   0.639  -0.630   0.264
 C5   C6 #6      C1 #1      N1        1   1   2  40     0     176.701     0.000   0.000   0.000   0.000
 C6   C1 #1      C2 #2      C7        1   2   2   4     0     178.788     0.005   0.000  12.000   0.000
 C6   C1 #1      N1 #12     H1        1   2  40  28     0    -167.075     0.185   0.000   3.700   0.000
 C6   C1 #1      N1 #12     H2        1   2  40  28     0     -26.483     0.736   0.000   3.700   0.000
 C6   C5 #5      C4 #4      C8        1   1   1   4     0    -172.484     0.011   0.000   0.000   0.300
 C6   C5 #5      C4 #4      C9        1   1   1   4     0      66.884     0.010   0.000   0.000   0.300
 C7   C2 #2      C1 #1      N1        4   2   2  40     0      -1.868     0.013   0.000  12.000   0.000
 C7   C2 #2      C3 #3      H3        4   2   1   5     2     -79.523     0.000   0.000   0.000   0.000
 C7   C2 #2      C3 #3      H4        4   2   1   5     2      34.819     0.000   0.000   0.000   0.000
 C8   C4 #4      C3 #3      H3        4   1   1   5     0      45.123     0.043   0.000   0.000   0.300
 C8   C4 #4      C3 #3      H4        4   1   1   5     0     -70.827     0.023   0.000   0.000   0.300
 C8   C4 #4      C5 #5      H5        4   1   1   5     0      62.310     0.001   0.000   0.000   0.300
 C8   C4 #4      C5 #5      H6        4   1   1   5     0     -51.198     0.016   0.000   0.000   0.300
 C9   C4 #4      C3 #3      H3        4   1   1   5     0     164.451     0.047   0.000   0.000   0.300
 C9   C4 #4      C3 #3      H4        4   1   1   5     0      48.500     0.026   0.000   0.000   0.300
 C9   C4 #4      C5 #5      H5        4   1   1   5     0     -58.322     0.001   0.000   0.000   0.300
 C9   C4 #4      C5 #5      H6        4   1   1   5     0    -171.829     0.014   0.000   0.000   0.300
 C10  C6 #6      C1 #1      N1        4   1   2  40     0     -60.853     0.000   0.000   0.000   0.000
 C10  C6 #6      C5 #5      H5        4   1   1   5     0      35.986     0.104   0.000   0.000   0.300
 C10  C6 #6      C5 #5      H6        4   1   1   5     0     150.224     0.148   0.000   0.000   0.300
 C11  C6 #6      C1 #1      N1        4   1   2  40     0      58.048     0.000   0.000   0.000   0.000
 C11  C6 #6      C5 #5      H5        4   1   1   5     0     -82.203     0.090   0.000   0.000   0.300
 C11  C6 #6      C5 #5      H6        4   1   1   5     0      32.034     0.134   0.000   0.000   0.300

   TOTAL TORSION STRAIN ENERGY =    -2.1934


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    35.905    21.122    51.349   -30.227    13.616     1.167

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.950    1.609    2.684   -1.075   -1.269  4.075  0.067 
 C5 #5      C2 #2       2.903    1.935    3.124   -1.189    0.000  4.075  0.067 
 C6 #6      C3 #3       3.001    0.851    1.639   -0.788    6.072  3.938  0.068 
 C7 #7      C4 #4       3.827   -0.057    0.138   -0.194   12.646  4.053  0.067 
 C7 #7      C5 #5       4.332   -0.058    0.028   -0.086    0.000  4.053  0.067 
 C7 #7      C6 #6       3.873   -0.061    0.119   -0.180   16.814  4.053  0.067 
 C8 #8      C1 #1       4.338   -0.064    0.041   -0.105   -1.032  4.174  0.068 
 C8 #8      C2 #2       3.811   -0.034    0.211   -0.245   -1.686  4.174  0.068 
 C8 #8      C6 #6       3.873   -0.061    0.119   -0.180   12.201  4.053  0.067 
 C9 #9      C1 #1       3.417    0.262    0.759   -0.497   -1.307  4.174  0.068 
 C9 #9      C2 #2       3.148    0.978    1.820   -0.842   -2.036  4.174  0.068 
 C9 #9      C6 #6       3.142    0.656    1.352   -0.696   14.995  4.053  0.067 
 C9 #9      C7 #7       4.240   -0.066    0.052   -0.118   13.601  4.154  0.068 
 C10 #10    C2 #2       3.527    0.125    0.530   -0.405   -1.820  4.174  0.068 
 C10 #10    C3 #3       4.008   -0.067    0.077   -0.144    4.038  4.053  0.067 
 C10 #10    C4 #4       3.335    0.232    0.706   -0.474   10.508  4.053  0.067 
 C10 #10    C7 #7       4.736   -0.045    0.012   -0.057   12.193  4.154  0.068 
 C10 #10    C8 #8       4.610   -0.051    0.017   -0.068    9.087  4.154  0.068 
 C10 #10    C9 #9       3.221    0.662    1.367   -0.705   12.945  4.154  0.068 
 C11 #11    C2 #2       3.542    0.111    0.505   -0.394   -1.812  4.174  0.068 
 C11 #11    C3 #3       4.080   -0.067    0.061   -0.128    3.968  4.053  0.067 
 C11 #11    C4 #4       3.803   -0.053    0.149   -0.203    9.234  4.053  0.067 
 C11 #11    C7 #7       4.726   -0.046    0.013   -0.058   12.218  4.154  0.068 
 C11 #11    C9 #9       4.557   -0.054    0.020   -0.074    9.192  4.154  0.068 
 N1 #12     C3 #3       3.816   -0.068    0.096   -0.165   -8.013  3.914  0.070 
 N1 #12     C4 #4       4.322   -0.054    0.019   -0.073  -27.342  3.914  0.070 
 N1 #12     C5 #5       3.883   -0.070    0.077   -0.147    0.000  3.914  0.070 
 N1 #12     C7 #7       2.832    2.334    3.674   -1.340  -38.279  4.032  0.068 
 N1 #12     C9 #9       4.600   -0.045    0.012   -0.057  -22.950  4.032  0.068 
 N1 #12     C10 #10     3.003    1.165    2.086   -0.920  -26.217  4.032  0.068 
 N1 #12     C11 #11     2.958    1.408    2.421   -1.014  -26.608  4.032  0.068 
 N2 #13     C1 #1       3.489    0.070    0.431   -0.361    1.497  4.055  0.068 
 N2 #13     C3 #3       3.519   -0.016    0.263   -0.280   -5.373  3.914  0.070 
 N2 #13     N1 #12      3.582   -0.044    0.203   -0.247   45.842  3.890  0.072 
 N3 #14     C3 #3       3.437    0.024    0.350   -0.326   -5.500  3.914  0.070 
 N3 #14     C5 #5       3.441    0.021    0.344   -0.323    0.000  3.914  0.070 
 N3 #14     C9 #9       3.440    0.095    0.479   -0.384  -14.197  4.032  0.068 
 N4 #15     C1 #1       4.106   -0.067    0.058   -0.125    1.700  4.055  0.068 
 N4 #15     C2 #2       3.923   -0.065    0.103   -0.169    3.408  4.055  0.068 
 N4 #15     C3 #3       3.459    0.011    0.324   -0.313   -5.465  3.914  0.070 
 N4 #15     C5 #5       3.507   -0.011    0.275   -0.286    0.000  3.914  0.070 
 N4 #15     C6 #6       3.900   -0.070    0.073   -0.143  -25.205  3.914  0.070 
 N4 #15     C8 #8       3.432    0.102    0.491   -0.390  -14.227  4.032  0.068 
 N4 #15     C10 #10     3.568    0.008    0.311   -0.303  -18.257  4.032  0.068 
 N4 #15     N3 #14      4.345   -0.053    0.017   -0.070   23.450  3.890  0.072 
 N5 #16     C1 #1       3.506    0.057    0.407   -0.350    1.490  4.055  0.068 
 N5 #16     C2 #2       4.510   -0.051    0.017   -0.068    2.970  4.055  0.068 
 N5 #16     C4 #4       4.181   -0.061    0.030   -0.091  -17.492  3.914  0.070 
 N5 #16     C5 #5       3.464    0.008    0.318   -0.310    0.000  3.914  0.070 
 N5 #16     C9 #9       3.713   -0.042    0.192   -0.234  -17.556  4.032  0.068 
 N5 #16     C11 #11     3.429    0.105    0.497   -0.392  -14.241  4.032  0.068 
 N5 #16     N1 #12      3.797   -0.071    0.098   -0.169   43.277  3.890  0.072 
 N5 #16     N4 #15      3.720   -0.066    0.127   -0.193   27.336  3.890  0.072 
 N6 #17     C1 #1       3.462    0.092    0.472   -0.380    1.509  4.055  0.068 
 N6 #17     C2 #2       4.499   -0.051    0.018   -0.069    2.977  4.055  0.068 
 N6 #17     C5 #5       3.429    0.028    0.359   -0.331    0.000  3.914  0.070 
 N6 #17     C10 #10     3.450    0.087    0.464   -0.377  -14.158  4.032  0.068 
 N6 #17     N1 #12      3.701   -0.064    0.135   -0.200   44.382  3.890  0.072 
 N6 #17     N5 #16      4.329   -0.054    0.018   -0.072   23.535  3.890  0.072 
 H1 #18     C2 #2       2.619    0.342    0.684   -0.342   -2.732  3.403  0.031 
 H1 #18     C6 #6       3.448   -0.030    0.017   -0.047   15.328  3.276  0.033 
 H1 #18     C7 #7       2.490    0.626    1.084   -0.459   25.731  3.384  0.032 
 H2 #19     C2 #2       3.282   -0.030    0.050   -0.079   -2.188  3.403  0.031 
 H2 #19     C6 #6       2.692    0.119    0.356   -0.237   19.556  3.276  0.033 
 H2 #19     C10 #10     3.050   -0.009    0.115   -0.124   15.301  3.384  0.032 
 H2 #19     C11 #11     2.650    0.266    0.574   -0.308   17.570  3.384  0.032 
 H3 #20     C1 #1       3.089    0.106    0.292   -0.187    0.000  3.793  0.025 
 H3 #20     C5 #5       2.855    0.192    0.444   -0.252    0.000  3.599  0.028 
 H3 #20     C6 #6       3.491   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H3 #20     C7 #7       2.883    0.292    0.574   -0.282    0.000  3.763  0.025 
 H3 #20     C8 #8       2.583    1.091    1.659   -0.568    0.000  3.763  0.025 
 H3 #20     C9 #9       3.406   -0.009    0.087   -0.096    0.000  3.763  0.025 
 H3 #20     N2 #13      3.789   -0.026    0.013   -0.040    0.000  3.563  0.030 
 H3 #20     N3 #14      3.330   -0.023    0.070   -0.092    0.000  3.563  0.030 
 H4 #21     C1 #1       3.345    0.005    0.117   -0.111    0.000  3.793  0.025 
 H4 #21     C5 #5       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H4 #21     C7 #7       2.604    1.002    1.542   -0.540    0.000  3.763  0.025 
 H4 #21     C8 #8       2.774    0.487    0.848   -0.361    0.000  3.763  0.025 
 H4 #21     C9 #9       2.621    0.934    1.451   -0.517    0.000  3.763  0.025 
 H4 #21     N2 #13      3.400   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H4 #21     N3 #14      3.620   -0.029    0.024   -0.054    0.000  3.563  0.030 
 H4 #21     N4 #15      3.397   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H5 #22     C1 #1       3.528   -0.018    0.061   -0.079    0.000  3.793  0.025 
 H5 #22     C2 #2       3.941   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H5 #22     C3 #3       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H5 #22     C8 #8       2.723    0.610    1.016   -0.406    0.000  3.763  0.025 
 H5 #22     C9 #9       2.746    0.550    0.935   -0.385    0.000  3.763  0.025 
 H5 #22     C10 #10     2.563    1.182    1.779   -0.597    0.000  3.763  0.025 
 H5 #22     C11 #11     2.881    0.295    0.578   -0.283    0.000  3.763  0.025 
 H5 #22     N3 #14      3.537   -0.030    0.033   -0.062    0.000  3.563  0.030 
 H5 #22     N4 #15      3.582   -0.030    0.028   -0.057    0.000  3.563  0.030 
 H5 #22     N5 #16      3.285   -0.019    0.082   -0.101    0.000  3.563  0.030 
 H5 #22     N6 #17      3.751   -0.027    0.015   -0.042    0.000  3.563  0.030 
 H6 #23     C1 #1       3.076    0.114    0.306   -0.192    0.000  3.793  0.025 
 H6 #23     C2 #2       3.251    0.029    0.163   -0.134    0.000  3.793  0.025 
 H6 #23     C3 #3       2.761    0.321    0.634   -0.313    0.000  3.599  0.028 
 H6 #23     C8 #8       2.591    1.057    1.614   -0.557    0.000  3.763  0.025 
 H6 #23     C9 #9       3.417   -0.010    0.084   -0.094    0.000  3.763  0.025 
 H6 #23     C10 #10     3.369   -0.004    0.099   -0.103    0.000  3.763  0.025 
 H6 #23     C11 #11     2.468    1.707    2.465   -0.758    0.000  3.763  0.025 
 H6 #23     N3 #14      3.353   -0.024    0.064   -0.088    0.000  3.563  0.030 
 H6 #23     N6 #17      3.177   -0.002    0.124   -0.126    0.000  3.563  0.030 
 H6 #23     H3 #20      2.665   -0.004    0.083   -0.087    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIKZOO10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          11
      PI PAIR ON SP2-N          10
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         2    C8 #8         2
 C9 #9         3    N1 #10       10    S1 #11       15    S2 #12       16
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       C=C    C8 #8       C=C 
 C9 #9       C=SN   N1 #10      NC=S   S1 #11      S      S2 #12      S=C 
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HNCS
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.028    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.081    C8 #8     -0.049
 C9 #9      0.581    N1 #10    -0.539    S1 #11    -0.242    S2 #12    -0.380
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N1 #10     0.000    S1 #11     0.000    S2 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     11.54801
 
 Bond Stretching          1.80040
 Angle Bending            8.49985
 Out-of-Plane Bending    -0.00184
 Stretch-Bend            -0.62770
 Bond Torsion
     Rotatable Bonds      4.04205
     Ring Bonds           0.04649
     Total Torsion        4.08854
 Nonbonded
     vdW Repulsion       31.69983
     vdW Attraction     -16.39894
     Net vdW             15.30089
 Electrostatic          -17.51213
 
     RMS gradient =  2.72E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.403    1.374    0.029     0.312     5.573
 C1 #1      C6 #6         37   37     0      1.402    1.374    0.028     0.304     5.573
 C1 #1      C7 #7         37    2     1      1.465    1.449    0.016     0.091     5.007
 C2 #2      C3 #3         37   37     0      1.397    1.374    0.023     0.205     5.573
 C2 #2      H1 #13        37    5     0      1.088    1.084    0.004     0.006     5.306
 C3 #3      C4 #4         37   37     0      1.393    1.374    0.019     0.140     5.573
 C3 #3      H2 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #4      C5 #5         37   37     0      1.393    1.374    0.019     0.141     5.573
 C4 #4      H3 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.207     5.573
 C5 #5      H4 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      H5 #17        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      C8 #8          2    2     0      1.341    1.333    0.008     0.045     9.505
 C7 #7      N1 #10         2   10     0      1.374    1.362    0.012     0.067     6.329
 C8 #8      S1 #11         2   15     0      1.743    1.720    0.023     0.139     3.896
 C8 #8      H6 #18         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C9 #9      N1 #10         3   10     0      1.375    1.369    0.006     0.016     5.829
 C9 #9      S1 #11         3   15     0      1.763    1.748    0.015     0.054     3.536
 C9 #9      S2 #12         3   16     0      1.653    1.665   -0.012     0.050     4.735
 N1 #10     H7 #19        10   28     0      1.011    1.015   -0.004     0.007     6.663

      TOTAL BOND STRAIN ENERGY =     1.8004


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.691    119.977     -1.286      0.024      0.669
 C2   C1 #1      C7    37   37    2    1     120.436    119.695      0.741      0.009      0.712
 C6   C1 #1      C7    37   37    2    1     120.869    119.695      1.174      0.021      0.712
 C1   C2 #2      C3    37   37   37    0     120.644    119.977      0.667      0.006      0.669
 C1   C2 #2      H1    37   37    5    0     120.576    120.571      0.005      0.000      0.563
 C3   C2 #2      H1    37   37    5    0     118.771    120.571     -1.800      0.040      0.563
 C2   C3 #3      C4    37   37   37    0     120.050    119.977      0.073      0.000      0.669
 C2   C3 #3      H2    37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C4   C3 #3      H2    37   37    5    0     119.966    120.571     -0.605      0.005      0.563
 C3   C4 #4      C5    37   37   37    0     119.920    119.977     -0.057      0.000      0.669
 C3   C4 #4      H3    37   37    5    0     120.044    120.571     -0.527      0.003      0.563
 C5   C4 #4      H3    37   37    5    0     120.036    120.571     -0.535      0.004      0.563
 C4   C5 #5      C6    37   37   37    0     120.075    119.977      0.098      0.000      0.669
 C4   C5 #5      H4    37   37    5    0     119.965    120.571     -0.606      0.005      0.563
 C6   C5 #5      H4    37   37    5    0     119.960    120.571     -0.611      0.005      0.563
 C1   C6 #6      C5    37   37   37    0     120.621    119.977      0.644      0.006      0.669
 C1   C6 #6      H5    37   37    5    0     120.646    120.571      0.075      0.000      0.563
 C5   C6 #6      H5    37   37    5    0     118.729    120.571     -1.842      0.042      0.563
 C1   C7 #7      C8    37    2    2    1     125.937    117.508      8.429      0.877      0.598
 C1   C7 #7      N1    37    2   10    1     121.017    117.139      3.878      0.327      1.021
 C8   C7 #7      N1     2    2   10    0     113.044    120.828     -7.784      1.405      1.003
 C7   C8 #8      S1     2    2   15    0     111.654    121.553     -9.899      2.138      0.931
 C7   C8 #8      H6     2    2    5    0     126.118    121.004      5.114      0.296      0.535
 S1   C8 #8      H6    15    2    5    0     122.224    119.562      2.662      0.083      0.546
 N1   C9 #9      S1    10    3   15    0     107.890    112.206     -4.316      0.491      1.167
 N1   C9 #9      S2    10    3   16    0     124.615    123.150      1.465      0.047      1.005
 S1   C9 #9      S2    15    3   16    0     127.495    124.329      3.166      0.211      0.981
 C7   N1 #10     C9     2   10    3    0     116.162    120.703     -4.541      0.466      1.000
 C7   N1 #10     H7     2   10   28    0     122.710    118.553      4.157      0.235      0.638
 C9   N1 #10     H7     3   10   28    0     121.090    120.277      0.813      0.008      0.575
 C8   S1 #11     C9     2   15    3    0      91.247     98.813     -7.566      1.741      1.318

     TOTAL ANGLE STRAIN ENERGY =     8.4999


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.691     -1.286      0.029      0.038     -0.411
 C6   C1 #1      C2    37   37   37    0     118.691     -1.286      0.028      0.038     -0.411
 C2   C1 #1      C7    37   37    2    1     120.436      0.741      0.029      0.013      0.235
 C7   C1 #1      C2     2   37   37    1     120.436      0.741      0.016      0.010      0.321
 C6   C1 #1      C7    37   37    2    1     120.869      1.174      0.028      0.020      0.235
 C7   C1 #1      C6     2   37   37    1     120.869      1.174      0.016      0.015      0.321
 C1   C2 #2      C3    37   37   37    0     120.644      0.667      0.029     -0.020     -0.411
 C3   C2 #2      C1    37   37   37    0     120.644      0.667      0.023     -0.016     -0.411
 C1   C2 #2      H1    37   37    5    0     120.576      0.005      0.029      0.000      0.250
 H1   C2 #2      C1     5   37   37    0     120.576      0.005      0.004      0.000      0.279
 C3   C2 #2      H1    37   37    5    0     118.771     -1.800      0.023     -0.026      0.250
 H1   C2 #2      C3     5   37   37    0     118.771     -1.800      0.004     -0.005      0.279
 C2   C3 #3      C4    37   37   37    0     120.050      0.073      0.023     -0.002     -0.411
 C4   C3 #3      C2    37   37   37    0     120.050      0.073      0.019     -0.001     -0.411
 C2   C3 #3      H2    37   37    5    0     119.983     -0.588      0.023     -0.009      0.250
 H2   C3 #3      C2     5   37   37    0     119.983     -0.588      0.003     -0.001      0.279
 C4   C3 #3      H2    37   37    5    0     119.966     -0.605      0.019     -0.007      0.250
 H2   C3 #3      C4     5   37   37    0     119.966     -0.605      0.003     -0.001      0.279
 C3   C4 #4      C5    37   37   37    0     119.920     -0.057      0.019      0.001     -0.411
 C5   C4 #4      C3    37   37   37    0     119.920     -0.057      0.019      0.001     -0.411
 C3   C4 #4      H3    37   37    5    0     120.044     -0.527      0.019     -0.006      0.250
 H3   C4 #4      C3     5   37   37    0     120.044     -0.527      0.003     -0.001      0.279
 C5   C4 #4      H3    37   37    5    0     120.036     -0.535      0.019     -0.006      0.250
 H3   C4 #4      C5     5   37   37    0     120.036     -0.535      0.003     -0.001      0.279
 C4   C5 #5      C6    37   37   37    0     120.075      0.098      0.019     -0.002     -0.411
 C6   C5 #5      C4    37   37   37    0     120.075      0.098      0.023     -0.002     -0.411
 C4   C5 #5      H4    37   37    5    0     119.965     -0.606      0.019     -0.007      0.250
 H4   C5 #5      C4     5   37   37    0     119.965     -0.606      0.003     -0.001      0.279
 C6   C5 #5      H4    37   37    5    0     119.960     -0.611      0.023     -0.009      0.250
 H4   C5 #5      C6     5   37   37    0     119.960     -0.611      0.003     -0.001      0.279
 C1   C6 #6      C5    37   37   37    0     120.621      0.644      0.028     -0.019     -0.411
 C5   C6 #6      C1    37   37   37    0     120.621      0.644      0.023     -0.015     -0.411
 C1   C6 #6      H5    37   37    5    0     120.646      0.075      0.028      0.001      0.250
 H5   C6 #6      C1     5   37   37    0     120.646      0.075      0.004      0.000      0.279
 C5   C6 #6      H5    37   37    5    0     118.729     -1.842      0.023     -0.027      0.250
 H5   C6 #6      C5     5   37   37    0     118.729     -1.842      0.004     -0.005      0.279
 C1   C7 #7      C8    37    2    2    2     125.937      8.429      0.016      0.059      0.172
 C8   C7 #7      C1     2    2   37    2     125.937      8.429      0.008      0.025      0.143
 C1   C7 #7      N1    37    2   10    2     121.017      3.878      0.016      0.047      0.300
 N1   C7 #7      C1    10    2   37    2     121.017      3.878      0.012      0.036      0.300
 C8   C7 #7      N1     2    2   10    0     113.044     -7.784      0.008     -0.048      0.300
 N1   C7 #7      C8    10    2    2    0     113.044     -7.784      0.012     -0.072      0.300
 C7   C8 #8      S1     2    2   15    0     111.654     -9.899      0.008     -0.061      0.300
 S1   C8 #8      C7    15    2    2    0     111.654     -9.899      0.023     -0.283      0.500
 C7   C8 #8      H6     2    2    5    0     126.118      5.114      0.008      0.022      0.207
 H6   C8 #8      C7     5    2    2    0     126.118      5.114     -0.002     -0.004      0.157
 S1   C8 #8      H6    15    2    5    0     122.224      2.662      0.023      0.053      0.350
 H6   C8 #8      S1     5    2   15    0     122.224      2.662     -0.002     -0.001      0.050
 N1   C9 #9      S1    10    3   15    0     107.890     -4.316      0.006     -0.020      0.300
 S1   C9 #9      N1    15    3   10    0     107.890     -4.316      0.015     -0.080      0.500
 N1   C9 #9      S2    10    3   16    0     124.615      1.465      0.006      0.007      0.300
 S2   C9 #9      N1    16    3   10    0     124.615      1.465     -0.012     -0.022      0.500
 S1   C9 #9      S2    15    3   16    0     127.495      3.166      0.015      0.059      0.500
 S2   C9 #9      S1    16    3   15    0     127.495      3.166     -0.012     -0.048      0.500
 C7   N1 #10     C9     2   10    3    0     116.162     -4.541      0.012     -0.042      0.300
 C9   N1 #10     C7     3   10    2    0     116.162     -4.541      0.006     -0.021      0.300
 C7   N1 #10     H7     2   10   28    0     122.710      4.157      0.012      0.039      0.300
 H7   N1 #10     C7    28   10    2    0     122.710      4.157     -0.004     -0.004      0.100
 C9   N1 #10     H7     3   10   28    0     121.090      0.813      0.006      0.002      0.137
 H7   N1 #10     C9    28   10    3    0     121.090      0.813     -0.004      0.000      0.066
 C8   S1 #11     C9     2   15    3    0      91.247     -7.566      0.023     -0.130      0.300
 C9   S1 #11     C8     3   15    2    0      91.247     -7.566      0.015     -0.084      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6277


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37  2         0.629       0.000      0.031
 C2   C1   C7   C6 #6         37 37  2 37        -0.640       0.000      0.031
 C6   C1   C7   C2 #2         37 37  2 37         0.643       0.000      0.031
 C1   C2   C3   H1 #13        37 37 37  5         0.946       0.000      0.015
 C1   C2   H1   C3 #3         37 37  5 37        -0.945       0.000      0.015
 C3   C2   H1   C1 #1         37 37  5 37         0.929       0.000      0.015
 C2   C3   C4   H2 #14        37 37 37  5         0.188       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37        -0.188       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37         0.188       0.000      0.015
 C3   C4   C5   H3 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #16        37 37 37  5        -0.174       0.000      0.015
 C4   C5   H4   C6 #6         37 37  5 37         0.174       0.000      0.015
 C6   C5   H4   C4 #4         37 37  5 37        -0.174       0.000      0.015
 C1   C6   C5   H5 #17        37 37 37  5         0.696       0.000      0.015
 C1   C6   H5   C5 #5         37 37  5 37        -0.697       0.000      0.015
 C5   C6   H5   C1 #1         37 37  5 37         0.683       0.000      0.015
 C1   C7   C8   N1 #10        37  2  2 10        -0.504       0.000      0.020
 C1   C7   N1   C8 #8         37  2 10  2         0.476       0.000      0.020
 C8   C7   N1   C1 #1          2  2 10 37        -0.443       0.000      0.020
 C7   C8   S1   H6 #18         2  2 15  5         0.532       0.000      0.020
 C7   C8   H6   S1 #11         2  2  5 15        -0.612       0.000      0.020
 S1   C8   H6   C7 #7         15  2  5  2         0.584       0.000      0.020
 N1   C9   S1   S2 #12        10  3 15 16         0.100       0.000      0.130
 N1   C9   S2   S1 #11        10  3 16 15        -0.116       0.000      0.130
 S1   C9   S2   N1 #10        15  3 16 10         0.120       0.000      0.130
 C7   N1   C9   H7 #19         2 10  3 28         1.863      -0.002     -0.020
 C7   N1   H7   C9 #9          2 10 28  3        -1.987      -0.002     -0.020
 C9   N1   H7   C7 #7          3 10 28  2         1.952      -0.002     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0018


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.174     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H2       37  37  37   5     0    -179.609     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.036     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H4       37  37  37   5     0    -179.835     0.000   0.000   7.000   0.000
 C1   C7 #7      C8 #8      S1       37   2   2  15     0     179.649     0.000   0.000  12.000   0.000
 C1   C7 #7      C8 #8      H6       37   2   2   5     0       0.307     0.000   0.000  12.000   0.000
 C1   C7 #7      N1 #10     C9       37   2  10   3     2    -179.948     0.000   0.000   6.000   0.000
 C1   C7 #7      N1 #10     H7       37   2  10  28     2       2.266     0.009   0.000   6.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       0.180     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H5       37  37  37   5     0    -179.011     0.002   0.000   7.000   0.000
 C2   C1 #1      C7 #7      C8       37  37   2   2     1    -134.461     1.160   0.000   1.542   0.434
 C2   C1 #1      C7 #7      N1       37  37   2  10     1      44.952     0.998   0.000   2.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.026     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H3       37  37  37   5     0     179.979     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -0.248     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37   2     0    -179.518     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.042     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H4       37  37  37   5     0     179.756     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     179.094     0.002   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H5       37  37  37   5     0     179.170     0.001   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H2       37  37  37   5     0     179.757     0.000   0.000   7.000   0.000
 C5   C6 #6      C1 #1      C7       37  37  37   2     0     179.446     0.001   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       37  37  37   5     0    -179.150     0.002   0.000   7.000   0.000
 C6   C1 #1      C7 #7      C8       37  37   2   2     1      46.285     0.859   0.000   1.542   0.434
 C6   C1 #1      C7 #7      N1       37  37   2  10     1    -134.302     1.024   0.000   2.000   0.000
 C6   C5 #5      C4 #4      H3       37  37  37   5     0     179.953     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      H1        2  37  37   5     0       1.581     0.005   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H5        2  37  37   5     0       0.256     0.000   0.000   7.000   0.000
 C7   C8 #8      S1 #11     C9        2   2  15   3     0       0.068     0.000   0.000   1.423   0.000
 C7   N1 #10     C9 #9      S1        2  10   3  15     0       0.492     0.000   0.000   6.000   0.000
 C7   N1 #10     C9 #9      S2        2  10   3  16     0    -179.387     0.001   0.000   6.000   0.000
 C8   C7 #7      N1 #10     C9        2   2  10   3     0      -0.464     0.000   0.000   6.000   0.000
 C8   C7 #7      N1 #10     H7        2   2  10  28     0    -178.251     0.006   0.000   6.000   0.000
 C8   S1 #11     C9 #9      N1        2  15   3  10     0      -0.306     0.000   0.000   1.423   0.000
 C8   S1 #11     C9 #9      S2        2  15   3  16     0     179.569     0.000   0.000   1.423   0.000
 C9   S1 #11     C8 #8      H6        3  15   2   5     0     179.440     0.000   0.000   1.423   0.000
 N1   C7 #7      C8 #8      S1       10   2   2  15     0       0.196     0.000   0.000  12.000   0.000
 N1   C7 #7      C8 #8      H6       10   2   2   5     0    -179.146     0.003   0.000  12.000   0.000
 S1   C9 #9      N1 #10     H7       15   3  10  28     0     178.316     0.005   0.000   6.000   0.000
 S2   C9 #9      N1 #10     H7       16   3  10  28     0      -1.562     0.004   0.000   6.000   0.000
 H1   C2 #2      C3 #3      H2        5  37  37   5     0      -0.688     0.001   0.000   7.000   0.000
 H2   C3 #3      C4 #4      H3        5  37  37   5     0      -0.238     0.000   0.000   7.000   0.000
 H3   C4 #4      C5 #5      H4        5  37  37   5     0      -0.249     0.000   0.000   7.000   0.000
 H4   C5 #5      C6 #6      H5        5  37  37   5     0      -0.629     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.0885


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.831    15.301    31.700   -16.399   -17.512     4.042

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.810    3.760    5.551   -1.791   -0.371  4.193  0.068 
 C5 #5      C2 #2       2.788    4.060    5.943   -1.883    1.975  4.193  0.068 
 C6 #6      C3 #3       2.788    4.052    5.932   -1.880    1.974  4.193  0.068 
 C7 #7      C3 #3       3.774   -0.017    0.252   -0.270   -0.788  4.193  0.068 
 C7 #7      C4 #4       4.275   -0.067    0.053   -0.120   -0.928  4.193  0.068 
 C7 #7      C5 #5       3.777   -0.018    0.250   -0.268   -0.787  4.193  0.068 
 C8 #8      C2 #2       3.641    0.047    0.386   -0.340    0.496  4.193  0.068 
 C8 #8      C3 #3       4.850   -0.042    0.010   -0.052    0.498  4.193  0.068 
 C8 #8      C5 #5       4.463   -0.060    0.030   -0.090    0.541  4.193  0.068 
 C8 #8      C6 #6       3.107    1.235    2.179   -0.944    0.580  4.193  0.068 
 C9 #9      C1 #1       3.699   -0.022    0.238   -0.260    1.096  4.095  0.067 
 C9 #9      C2 #2       4.344   -0.060    0.031   -0.091   -6.587  4.095  0.067 
 N1 #10     C2 #2       3.025    1.134    2.040   -0.905    6.548  4.055  0.068 
 N1 #10     C3 #3       4.376   -0.057    0.025   -0.082    6.066  4.055  0.068 
 N1 #10     C6 #6       3.631   -0.010    0.269   -0.279    5.470  4.055  0.068 
 S1 #11     C1 #1       3.995   -0.099    0.323   -0.423   -0.423  4.286  0.134 
 S1 #11     C2 #2       4.962   -0.082    0.020   -0.102    2.405  4.286  0.134 
 S1 #11     C6 #6       4.746   -0.101    0.035   -0.137    2.513  4.286  0.134 
 S2 #12     C1 #1       5.155   -0.079    0.019   -0.099   -0.689  4.459  0.128 
 S2 #12     C7 #7       3.906    0.052    0.658   -0.605   -1.928  4.459  0.128 
 S2 #12     C8 #8       4.148   -0.092    0.318   -0.410    1.105  4.459  0.128 
 H1 #13     C4 #4       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H1 #13     C5 #5       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H1 #13     C6 #6       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H1 #13     C7 #7       2.718    0.669    1.092   -0.423    1.088  3.793  0.025 
 H1 #13     C8 #8       3.877   -0.024    0.019   -0.043   -0.622  3.793  0.025 
 H1 #13     N1 #10      2.838    0.191    0.451   -0.260   -9.297  3.563  0.030 
 H2 #14     C1 #1       3.416   -0.007    0.091   -0.097    0.306  3.793  0.025 
 H2 #14     C5 #5       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #14     C6 #6       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H2 #14     H1 #13      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H3 #15     C1 #1       3.897   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H3 #15     C2 #2       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #15     C6 #6       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #15     H2 #14      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H4 #16     C1 #1       3.415   -0.006    0.091   -0.097    0.306  3.793  0.025 
 H4 #16     C2 #2       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4 #16     C3 #3       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #16     H3 #15      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H5 #17     C2 #2       3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H5 #17     C3 #3       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5 #17     C4 #4       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #17     C7 #7       2.728    0.643    1.057   -0.414    1.084  3.793  0.025 
 H5 #17     C8 #8       2.937    0.246    0.504   -0.258   -0.817  3.793  0.025 
 H5 #17     H4 #16      2.463    0.063    0.209   -0.146    2.230  2.970  0.022 
 H6 #18     C1 #1       2.856    0.364    0.673   -0.309    0.365  3.793  0.025 
 H6 #18     C2 #2       4.053   -0.021    0.010   -0.032   -1.821  3.793  0.025 
 H6 #18     C6 #6       3.061    0.125    0.322   -0.198   -2.401  3.793  0.025 
 H6 #18     C9 #9       3.567   -0.027    0.035   -0.062    6.000  3.633  0.027 
 H6 #18     N1 #10      3.302   -0.020    0.077   -0.098   -6.007  3.563  0.030 
 H6 #18     H5 #17      2.710   -0.011    0.068   -0.078    2.707  2.970  0.022 
 H7 #19     C1 #1       2.706    0.206    0.483   -0.277    0.949  3.403  0.031 
 H7 #19     C2 #2       2.870    0.061    0.251   -0.190   -6.312  3.403  0.031 
 H7 #19     C8 #8       3.214   -0.026    0.065   -0.091   -1.383  3.403  0.031 
 H7 #19     S2 #12      2.879   -0.028    0.032   -0.060  -11.954  2.912  0.028 
 H7 #19     H1 #13      2.543   -0.010    0.068   -0.078    7.107  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FILGEM

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          13
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         3    C4 #4         2
 C5 #5         2    C6 #6         1    C7 #7         4    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 N1 #13       10    N2 #14       42    N3 #15       38    O1 #16        7
 H1 #17       28    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=ON   C4 #4       C=C 
 C5 #5       C=C    C6 #6       CR     C7 #7       CSP    C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 N1 #13      NC=O   N2 #14      NSP    N3 #15      NPYD   O1 #16      O=CN
 H1 #17      HNCO   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.028    C2 #2     -0.029    C3 #3      0.616    C4 #4      0.079
 C5 #5     -0.150    C6 #6      0.138    C7 #7      0.492    C8 #8      0.028
 C9 #9     -0.150    C10 #10    0.160    C11 #11    0.160    C12 #12   -0.150
 N1 #13    -0.539    N2 #14    -0.557    N3 #15    -0.620    O1 #16    -0.570
 H1 #17     0.370    H2 #18     0.150    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    O1 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     17.37940
 
 Bond Stretching          2.07285
 Angle Bending            4.30394
 Out-of-Plane Bending     0.00229
 Stretch-Bend             0.32930
 Bond Torsion
     Rotatable Bonds      5.56888
     Ring Bonds           2.43412
     Total Torsion        8.00300
 Nonbonded
     vdW Repulsion       56.89470
     vdW Attraction     -27.82867
     Net vdW             29.06603
 Electrostatic          -26.39802
 
     RMS gradient =  1.16E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.353    1.333    0.020     0.270     9.505
 C1 #1      C5 #5          2    2     1      1.459    1.430    0.029     0.310     5.310
 C1 #1      C8 #8          2   37     1      1.475    1.449    0.026     0.226     5.007
 C2 #2      C6 #6          2    1     0      1.506    1.482    0.024     0.183     4.539
 C2 #2      N1 #13         2   10     0      1.382    1.362    0.020     0.177     6.329
 C3 #3      C4 #4          3    2     1      1.486    1.468    0.018     0.098     4.565
 C3 #3      N1 #13         3   10     0      1.375    1.369    0.006     0.015     5.829
 C3 #3      O1 #16         3    7     0      1.226    1.222    0.004     0.013    12.950
 C4 #4      C5 #5          2    2     0      1.344    1.333    0.011     0.079     9.505
 C4 #4      C7 #7          2    4     1      1.418    1.415    0.003     0.004     5.657
 C5 #5      H2 #18         2    5     0      1.088    1.083    0.005     0.011     5.170
 C6 #6      H3 #19         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #6      H4 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #6      H5 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #7      N2 #14         4   42     0      1.161    1.160    0.001     0.001    16.582
 C8 #8      C9 #9         37   37     0      1.396    1.374    0.022     0.179     5.573
 C8 #8      C12 #12       37   37     0      1.396    1.374    0.022     0.180     5.573
 C9 #9      C10 #10       37   37     0      1.384    1.374    0.010     0.042     5.573
 C9 #9      H6 #22        37    5     0      1.085    1.084    0.001     0.000     5.306
 C10 #10    N3 #15        37   38     0      1.350    1.333    0.017     0.116     5.737
 C10 #10    H7 #23        37    5     0      1.086    1.084    0.002     0.002     5.306
 C11 #11    C12 #12       37   37     0      1.384    1.374    0.010     0.042     5.573
 C11 #11    N3 #15        37   38     0      1.350    1.333    0.017     0.116     5.737
 C11 #11    H8 #24        37    5     0      1.086    1.084    0.002     0.002     5.306
 C12 #12    H9 #25        37    5     0      1.085    1.084    0.001     0.000     5.306
 N1 #13     H1 #17        10   28     0      1.014    1.015   -0.001     0.000     6.663

      TOTAL BOND STRAIN ENERGY =     2.0728


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C5     2    2    2    1     118.709    121.550     -2.841      0.135      0.747
 C2   C1 #1      C8     2    2   37    1     121.039    117.508      3.531      0.159      0.598
 C5   C1 #1      C8     2    2   37    2     120.252    124.229     -3.977      0.291      0.817
 C1   C2 #2      C6     2    2    1    0     126.318    122.141      4.177      0.249      0.672
 C1   C2 #2      N1     2    2   10    0     119.127    120.828     -1.701      0.064      1.003
 C6   C2 #2      N1     1    2   10    0     114.555    116.707     -2.152      0.105      1.015
 C4   C3 #3      N1     2    3   10    1     115.952    111.721      4.231      0.397      1.042
 C4   C3 #3      O1     2    3    7    1     122.820    122.623      0.197      0.001      0.936
 N1   C3 #3      O1    10    3    7    0     121.228    127.152     -5.924      0.727      0.907
 C3   C4 #4      C5     3    2    2    1     118.444    111.297      7.147      0.580      0.545
 C3   C4 #4      C7     3    2    4    2     119.742    119.739      0.003      0.000      0.878
 C5   C4 #4      C7     2    2    4    1     121.814    121.053      0.761      0.011      0.902
 C1   C5 #5      C4     2    2    2    1     122.473    121.550      0.923      0.014      0.747
 C1   C5 #5      H2     2    2    5    1     117.020    118.442     -1.422      0.021      0.463
 C4   C5 #5      H2     2    2    5    0     120.507    121.004     -0.497      0.003      0.535
 C2   C6 #6      H3     2    1    5    0     110.042    110.292     -0.250      0.001      0.632
 C2   C6 #6      H4     2    1    5    0     113.665    110.292      3.373      0.154      0.632
 C2   C6 #6      H5     2    1    5    0     110.044    110.292     -0.248      0.001      0.632
 H3   C6 #6      H4     5    1    5    0     107.331    108.836     -1.505      0.026      0.516
 H3   C6 #6      H5     5    1    5    0     108.243    108.836     -0.593      0.004      0.516
 H4   C6 #6      H5     5    1    5    0     107.328    108.836     -1.508      0.026      0.516
 C4   C7 #7      N2     2    4   42    1     176.763    180.000     -3.237      0.109      0.474
 C1   C8 #8      C9     2   37   37    1     120.369    119.695      0.674      0.007      0.712
 C1   C8 #8      C12    2   37   37    1     120.366    119.695      0.671      0.007      0.712
 C9   C8 #8      C12   37   37   37    0     119.254    119.977     -0.723      0.008      0.669
 C8   C9 #9      C10   37   37   37    0     118.167    119.977     -1.810      0.049      0.669
 C8   C9 #9      H6    37   37    5    0     121.655    120.571      1.084      0.014      0.563
 C10  C9 #9      H6    37   37    5    0     120.178    120.571     -0.393      0.002      0.563
 C9   C10 #10    N3    37   37   38    0     123.729    126.139     -2.410      0.077      0.596
 C9   C10 #10    H7    37   37    5    0     121.072    120.571      0.501      0.003      0.563
 N3   C10 #10    H7    38   37    5    0     115.199    115.588     -0.389      0.002      0.693
 C12  C11 #11    N3    37   37   38    0     123.731    126.139     -2.408      0.077      0.596
 C12  C11 #11    H8    37   37    5    0     121.069    120.571      0.498      0.003      0.563
 N3   C11 #11    H8    38   37    5    0     115.200    115.588     -0.388      0.002      0.693
 C8   C12 #12    C11   37   37   37    0     118.164    119.977     -1.813      0.049      0.669
 C8   C12 #12    H9    37   37    5    0     121.655    120.571      1.084      0.014      0.563
 C11  C12 #12    H9    37   37    5    0     120.181    120.571     -0.390      0.002      0.563
 C2   N1 #13     C3     2   10    3    0     125.295    120.703      4.592      0.447      1.000
 C2   N1 #13     H1     2   10   28    0     119.843    118.553      1.290      0.023      0.638
 C3   N1 #13     H1     3   10   28    0     114.862    120.277     -5.415      0.384      0.575
 C10  N3 #15     C11   37   38   37    0     116.951    115.406      1.545      0.056      1.085

     TOTAL ANGLE STRAIN ENERGY =     4.3039


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C5     2    2    2    1     118.709     -2.841      0.020     -0.032      0.219
 C5   C1 #1      C2     2    2    2    1     118.709     -2.841      0.029     -0.052      0.250
 C2   C1 #1      C8     2    2   37    2     121.039      3.531      0.020      0.026      0.143
 C8   C1 #1      C2    37    2    2    2     121.039      3.531      0.026      0.039      0.172
 C5   C1 #1      C8     2    2   37    3     120.252     -3.977      0.029     -0.088      0.300
 C8   C1 #1      C5    37    2    2    3     120.252     -3.977      0.026     -0.077      0.300
 C1   C2 #2      C6     2    2    1    0     126.318      4.177      0.020      0.044      0.207
 C6   C2 #2      C1     1    2    2    0     126.318      4.177      0.024      0.052      0.203
 C1   C2 #2      N1     2    2   10    0     119.127     -1.701      0.020     -0.026      0.300
 N1   C2 #2      C1    10    2    2    0     119.127     -1.701      0.020     -0.026      0.300
 C6   C2 #2      N1     1    2   10    0     114.555     -2.152      0.024     -0.039      0.300
 N1   C2 #2      C6    10    2    1    0     114.555     -2.152      0.020     -0.033      0.300
 C4   C3 #3      N1     2    3   10    1     115.952      4.231      0.018      0.056      0.298
 N1   C3 #3      C4    10    3    2    1     115.952      4.231      0.006      0.039      0.600
 C4   C3 #3      O1     2    3    7    1     122.820      0.197      0.018      0.002      0.214
 O1   C3 #3      C4     7    3    2    1     122.820      0.197      0.004      0.001      0.794
 N1   C3 #3      O1    10    3    7    0     121.228     -5.924      0.006     -0.032      0.353
 O1   C3 #3      N1     7    3   10    0     121.228     -5.924      0.004     -0.043      0.771
 C3   C4 #4      C5     3    2    2    2     118.444      7.147      0.018      0.035      0.112
 C5   C4 #4      C3     2    2    3    2     118.444      7.147      0.011      0.030      0.155
 C3   C4 #4      C7     3    2    4    3     119.742      0.003      0.018      0.000      0.300
 C7   C4 #4      C3     4    2    3    3     119.742      0.003      0.003      0.000      0.300
 C5   C4 #4      C7     2    2    4    2     121.814      0.761      0.011      0.006      0.300
 C7   C4 #4      C5     4    2    2    2     121.814      0.761      0.003      0.002      0.300
 C1   C5 #5      C4     2    2    2    1     122.473      0.923      0.029      0.017      0.250
 C4   C5 #5      C1     2    2    2    1     122.473      0.923      0.011      0.006      0.219
 C1   C5 #5      H2     2    2    5    1     117.020     -1.422      0.029     -0.028      0.267
 H2   C5 #5      C1     5    2    2    1     117.020     -1.422      0.005     -0.003      0.159
 C4   C5 #5      H2     2    2    5    0     120.507     -0.497      0.011     -0.003      0.207
 H2   C5 #5      C4     5    2    2    0     120.507     -0.497      0.005     -0.001      0.157
 C2   C6 #6      H3     2    1    5    0     110.042     -0.250      0.024     -0.004      0.234
 H3   C6 #6      C2     5    1    2    0     110.042     -0.250      0.003      0.000      0.088
 C2   C6 #6      H4     2    1    5    0     113.665      3.373      0.024      0.048      0.234
 H4   C6 #6      C2     5    1    2    0     113.665      3.373      0.000      0.000      0.088
 C2   C6 #6      H5     2    1    5    0     110.044     -0.248      0.024     -0.004      0.234
 H5   C6 #6      C2     5    1    2    0     110.044     -0.248      0.002      0.000      0.088
 H3   C6 #6      H4     5    1    5    0     107.331     -1.505      0.003     -0.001      0.115
 H4   C6 #6      H3     5    1    5    0     107.331     -1.505      0.000      0.000      0.115
 H3   C6 #6      H5     5    1    5    0     108.243     -0.593      0.003      0.000      0.115
 H5   C6 #6      H3     5    1    5    0     108.243     -0.593      0.002      0.000      0.115
 H4   C6 #6      H5     5    1    5    0     107.328     -1.508      0.000      0.000      0.115
 H5   C6 #6      H4     5    1    5    0     107.328     -1.508      0.002     -0.001      0.115
 C1   C8 #8      C9     2   37   37    1     120.369      0.674      0.026      0.014      0.321
 C9   C8 #8      C1    37   37    2    1     120.369      0.674      0.022      0.009      0.235
 C1   C8 #8      C12    2   37   37    1     120.366      0.671      0.026      0.014      0.321
 C12  C8 #8      C1    37   37    2    1     120.366      0.671      0.022      0.009      0.235
 C9   C8 #8      C12   37   37   37    0     119.254     -0.723      0.022      0.016     -0.411
 C12  C8 #8      C9    37   37   37    0     119.254     -0.723      0.022      0.016     -0.411
 C8   C9 #9      C10   37   37   37    0     118.167     -1.810      0.022      0.040     -0.411
 C10  C9 #9      C8    37   37   37    0     118.167     -1.810      0.010      0.019     -0.411
 C8   C9 #9      H6    37   37    5    0     121.655      1.084      0.022      0.015      0.250
 H6   C9 #9      C8     5   37   37    0     121.655      1.084      0.001      0.000      0.279
 C10  C9 #9      H6    37   37    5    0     120.178     -0.393      0.010     -0.003      0.250
 H6   C9 #9      C10    5   37   37    0     120.178     -0.393      0.001      0.000      0.279
 C9   C10 #10    N3    37   37   38    0     123.729     -2.410      0.010      0.027     -0.424
 N3   C10 #10    C9    38   37   37    0     123.729     -2.410      0.017      0.048     -0.466
 C9   C10 #10    H7    37   37    5    0     121.072      0.501      0.010      0.003      0.250
 H7   C10 #10    C9     5   37   37    0     121.072      0.501      0.002      0.001      0.279
 N3   C10 #10    H7    38   37    5    0     115.199     -0.389      0.017     -0.006      0.389
 H7   C10 #10    N3     5   37   38    0     115.199     -0.389      0.002     -0.001      0.267
 C12  C11 #11    N3    37   37   38    0     123.731     -2.408      0.010      0.027     -0.424
 N3   C11 #11    C12   38   37   37    0     123.731     -2.408      0.017      0.048     -0.466
 C12  C11 #11    H8    37   37    5    0     121.069      0.498      0.010      0.003      0.250
 H8   C11 #11    C12    5   37   37    0     121.069      0.498      0.002      0.001      0.279
 N3   C11 #11    H8    38   37    5    0     115.200     -0.388      0.017     -0.006      0.389
 H8   C11 #11    N3     5   37   38    0     115.200     -0.388      0.002     -0.001      0.267
 C8   C12 #12    C11   37   37   37    0     118.164     -1.813      0.022      0.041     -0.411
 C11  C12 #12    C8    37   37   37    0     118.164     -1.813      0.010      0.019     -0.411
 C8   C12 #12    H9    37   37    5    0     121.655      1.084      0.022      0.015      0.250
 H9   C12 #12    C8     5   37   37    0     121.655      1.084      0.001      0.001      0.279
 C11  C12 #12    H9    37   37    5    0     120.181     -0.390      0.010     -0.003      0.250
 H9   C12 #12    C11    5   37   37    0     120.181     -0.390      0.001      0.000      0.279
 C2   N1 #13     C3     2   10    3    0     125.295      4.592      0.020      0.070      0.300
 C3   N1 #13     C2     3   10    2    0     125.295      4.592      0.006      0.021      0.300
 C2   N1 #13     H1     2   10   28    0     119.843      1.290      0.020      0.020      0.300
 H1   N1 #13     C2    28   10    2    0     119.843      1.290     -0.001      0.000      0.100
 C3   N1 #13     H1     3   10   28    0     114.862     -5.415      0.006     -0.011      0.137
 H1   N1 #13     C3    28   10    3    0     114.862     -5.415     -0.001      0.001      0.066
 C10  N3 #15     C11   37   38   37    0     116.951      1.545      0.017     -0.023     -0.342
 C11  N3 #15     C10   37   38   37    0     116.951      1.545      0.017     -0.023     -0.342

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3293


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C5   C8 #8          2  2  2 37         0.000       0.000      0.020
 C2   C1   C8   C5 #5          2  2 37  2         0.000       0.000      0.020
 C5   C1   C8   C2 #2          2  2 37  2         0.000       0.000      0.020
 C1   C2   C6   N1 #13         2  2  1 10         0.000       0.000      0.020
 C1   C2   N1   C6 #6          2  2 10  1         0.000       0.000      0.020
 C6   C2   N1   C1 #1          1  2 10  2         0.000       0.000      0.020
 C4   C3   N1   O1 #16         2  3 10  7         0.000       0.000      0.116
 C4   C3   O1   N1 #13         2  3  7 10         0.000       0.000      0.116
 N1   C3   O1   C4 #4         10  3  7  2         0.000       0.000      0.116
 C3   C4   C5   C7 #7          3  2  2  4         0.000       0.000      0.020
 C3   C4   C7   C5 #5          3  2  4  2         0.000       0.000      0.020
 C5   C4   C7   C3 #3          2  2  4  3         0.000       0.000      0.020
 C1   C5   C4   H2 #18         2  2  2  5         0.000       0.000      0.013
 C1   C5   H2   C4 #4          2  2  5  2         0.000       0.000      0.013
 C4   C5   H2   C1 #1          2  2  5  2         0.000       0.000      0.013
 C1   C8   C9   C12 #12        2 37 37 37        -1.057       0.001      0.031
 C1   C8   C12  C9 #9          2 37 37 37         1.057       0.001      0.031
 C9   C8   C12  C1 #1         37 37 37  2        -1.045       0.001      0.031
 C8   C9   C10  H6 #22        37 37 37  5        -0.095       0.000      0.015
 C8   C9   H6   C10 #10       37 37  5 37         0.099       0.000      0.015
 C10  C9   H6   C8 #8         37 37  5 37        -0.097       0.000      0.015
 C9   C10  N3   H7 #23        37 37 38  5         0.000       0.000      0.046
 C9   C10  H7   N3 #15        37 37  5 38         0.000       0.000      0.046
 N3   C10  H7   C9 #9         38 37  5 37         0.000       0.000      0.046
 C12  C11  N3   H8 #24        37 37 38  5         0.000       0.000      0.046
 C12  C11  H8   N3 #15        37 37  5 38         0.000       0.000      0.046
 N3   C11  H8   C12 #12       38 37  5 37         0.000       0.000      0.046
 C8   C12  C11  H9 #25        37 37 37  5         0.095       0.000      0.015
 C8   C12  H9   C11 #11       37 37  5 37        -0.098       0.000      0.015
 C11  C12  H9   C8 #8         37 37  5 37         0.097       0.000      0.015
 C2   N1   C3   H1 #17         2 10  3 28         0.000       0.000     -0.020
 C2   N1   H1   C3 #3          2 10 28  3         0.000       0.000     -0.020
 C3   N1   H1   C2 #2          3 10 28  2         0.000       0.000     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0023


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C6 #6      H3        2   2   1   5     0    -120.402    -0.716   0.501  -0.410  -0.535
 C1   C2 #2      C6 #6      H4        2   2   1   5     0       0.000    -0.034   0.501  -0.410  -0.535
 C1   C2 #2      C6 #6      H5        2   2   1   5     0     120.401    -0.716   0.501  -0.410  -0.535
 C1   C2 #2      N1 #13     C3        2   2  10   3     0       0.002     0.000   0.000   6.000   0.000
 C1   C2 #2      N1 #13     H1        2   2  10  28     0    -179.996     0.000   0.000   6.000   0.000
 C1   C5 #5      C4 #4      C3        2   2   2   3     0       0.000     0.000   0.000  12.000   0.000
 C1   C5 #5      C4 #4      C7        2   2   2   4     0    -179.997     0.000   0.000  12.000   0.000
 C1   C8 #8      C9 #9      C10       2  37  37  37     0     179.409     0.001   0.000   7.000   0.000
 C1   C8 #8      C9 #9      H6        2  37  37   5     0      -0.703     0.001   0.000   7.000   0.000
 C1   C8 #8      C12 #12    C11       2  37  37  37     0    -179.410     0.001   0.000   7.000   0.000
 C1   C8 #8      C12 #12    H9        2  37  37   5     0       0.702     0.001   0.000   7.000   0.000
 C2   C1 #1      C5 #5      C4        2   2   2   2     1      -0.001     0.971   0.094   1.621   0.877
 C2   C1 #1      C5 #5      H2        2   2   2   5     1    -179.999     0.000   0.317   1.421  -0.870
 C2   C1 #1      C8 #8      C9        2   2  37  37     1      90.611     1.766   0.000   1.542   0.434
 C2   C1 #1      C8 #8      C12       2   2  37  37     1     -90.614     1.766   0.000   1.542   0.434
 C2   N1 #13     C3 #3      C4        2  10   3   2     2      -0.002     0.000   0.000   6.000   0.000
 C2   N1 #13     C3 #3      O1        2  10   3   7     0    -180.000     0.000   0.000   6.000   0.000
 C3   C4 #4      C5 #5      H2        3   2   2   5     0     179.998     0.000   0.000  12.000   0.000
 C3   N1 #13     C2 #2      C6        3  10   2   1     0     180.000     0.000   0.000   6.000   0.000
 C4   C3 #3      N1 #13     H1        2   3  10  28     2     179.996     0.000  -0.287   7.142   0.120
 C4   C5 #5      C1 #1      C8        2   2   2  37     1     179.998     0.000   0.000   1.800   0.000
 C5   C1 #1      C2 #2      C6        2   2   2   1     0    -179.998     0.000   0.000  12.000   0.000
 C5   C1 #1      C2 #2      N1        2   2   2  10     0       0.000     0.000   0.000  12.000   0.000
 C5   C1 #1      C8 #8      C9        2   2  37  37     1     -89.388     1.752   0.000   1.542   0.434
 C5   C1 #1      C8 #8      C12       2   2  37  37     1      89.387     1.752   0.000   1.542   0.434
 C5   C4 #4      C3 #3      N1        2   2   3  10     1       0.001     0.475   0.095   1.583   0.380
 C5   C4 #4      C3 #3      O1        2   2   3   7     1     179.998     0.000   0.362   1.978   0.000
 C6   C2 #2      C1 #1      C8        1   2   2  37     0       0.004     0.000   0.000  12.000   0.000
 C6   C2 #2      N1 #13     H1        1   2  10  28     0       0.002     0.000   0.000   6.000   0.000
 C7   C4 #4      C3 #3      N1        4   2   3  10     1     179.998     0.000   0.000   2.500   0.000
 C7   C4 #4      C3 #3      O1        4   2   3   7     1      -0.005     0.000   0.000   2.500   0.000
 C7   C4 #4      C5 #5      H2        4   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 C8   C1 #1      C2 #2      N1       37   2   2  10     0    -179.999     0.000   0.000  12.000   0.000
 C8   C1 #1      C5 #5      H2       37   2   2   5     1       0.000     0.000   0.000   1.800   0.000
 C8   C9 #9      C10 #10    N3       37  37  37  38     0      -0.209     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H7       37  37  37   5     0     179.853     0.000   0.000   7.000   0.000
 C8   C12 #12    C11 #11    N3       37  37  37  38     0       0.210     0.000   0.000   7.000   0.000
 C8   C12 #12    C11 #11    H8       37  37  37   5     0    -179.853     0.000   0.000   7.000   0.000
 C9   C8 #8      C12 #12    C11      37  37  37  37     0      -0.621     0.001   0.000   7.000   0.000
 C9   C8 #8      C12 #12    H9       37  37  37   5     0     179.490     0.001   0.000   7.000   0.000
 C9   C10 #10    N3 #15     C11      37  37  38  37     0      -0.200     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      C12      37  37  37  37     0       0.621     0.001   0.000   7.000   0.000
 C10  N3 #15     C11 #11    C12      37  38  37  37     0       0.200     0.000   0.000   7.000   0.000
 C10  N3 #15     C11 #11    H8       37  38  37   5     0    -179.741     0.000   0.000   7.000   0.000
 C11  N3 #15     C10 #10    H7       37  38  37   5     0     179.741     0.000   0.000   7.000   0.000
 C12  C8 #8      C9 #9      H6       37  37  37   5     0    -179.491     0.001   0.000   7.000   0.000
 N1   C2 #2      C6 #6      H3       10   2   1   5     0      59.600     0.000   0.000   0.000   0.000
 N1   C2 #2      C6 #6      H4       10   2   1   5     0    -179.997     0.000   0.000   0.000   0.000
 N1   C2 #2      C6 #6      H5       10   2   1   5     0     -59.597     0.000   0.000   0.000   0.000
 N3   C10 #10    C9 #9      H6       38  37  37   5     0     179.901     0.000   0.000   7.000   0.000
 N3   C11 #11    C12 #12    H9       38  37  37   5     0    -179.900     0.000   0.000   7.000   0.000
 O1   C3 #3      N1 #13     H1        7   3  10  28     0      -0.001     0.981   1.435   4.975  -0.454
 H6   C9 #9      C10 #10    H7        5  37  37   5     0      -0.037     0.000   0.000   7.000   0.000
 H8   C11 #11    C12 #12    H9        5  37  37   5     0       0.038     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.0030


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.237    29.066    56.895   -27.829   -26.398     5.569

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       2.836    2.654    4.088   -1.434   -1.509  4.095  0.067 
 C4 #4      C2 #2       2.831    3.484    5.189   -1.705   -0.200  4.193  0.068 
 C6 #6      C3 #3       3.751   -0.058    0.135   -0.194    5.575  3.961  0.068 
 C6 #6      C4 #4       4.331   -0.059    0.030   -0.089    0.832  4.075  0.067 
 C6 #6      C5 #5       3.860   -0.058    0.132   -0.190   -1.320  4.075  0.067 
 C7 #7      C1 #1       3.768   -0.021    0.242   -0.264   -0.912  4.174  0.068 
 C7 #7      C2 #2       4.249   -0.067    0.054   -0.120   -1.110  4.174  0.068 
 C8 #8      C3 #3       4.311   -0.061    0.034   -0.096    1.331  4.095  0.067 
 C8 #8      C4 #4       3.788   -0.022    0.241   -0.263    0.146  4.193  0.068 
 C8 #8      C6 #6       3.006    1.280    2.233   -0.952    0.320  4.075  0.067 
 C9 #9      C2 #2       3.333    0.450    1.052   -0.602    0.322  4.193  0.068 
 C9 #9      C4 #4       4.612   -0.053    0.020   -0.073   -0.848  4.193  0.068 
 C9 #9      C5 #5       3.392    0.330    0.867   -0.537    1.628  4.193  0.068 
 C9 #9      C6 #6       3.647   -0.009    0.265   -0.274   -1.862  4.075  0.067 
 C10 #10    C1 #1       3.745   -0.007    0.277   -0.283   -0.298  4.193  0.068 
 C10 #10    C2 #2       4.570   -0.055    0.022   -0.077   -0.336  4.193  0.068 
 C10 #10    C5 #5       4.618   -0.053    0.019   -0.072   -1.707  4.193  0.068 
 C10 #10    C6 #6       4.637   -0.045    0.012   -0.057    1.566  4.075  0.067 
 C11 #11    C1 #1       3.745   -0.007    0.277   -0.283   -0.298  4.193  0.068 
 C11 #11    C2 #2       4.570   -0.055    0.022   -0.077   -0.336  4.193  0.068 
 C11 #11    C5 #5       4.618   -0.053    0.019   -0.072   -1.707  4.193  0.068 
 C11 #11    C6 #6       4.637   -0.045    0.012   -0.057    1.566  4.075  0.067 
 C11 #11    C9 #9       2.731    4.927    7.069   -2.143   -2.149  4.193  0.068 
 C12 #12    C2 #2       3.333    0.450    1.052   -0.602    0.322  4.193  0.068 
 C12 #12    C4 #4       4.612   -0.053    0.020   -0.073   -0.848  4.193  0.068 
 C12 #12    C5 #5       3.392    0.330    0.867   -0.537    1.628  4.193  0.068 
 C12 #12    C6 #6       3.647   -0.009    0.265   -0.274   -1.862  4.075  0.067 
 C12 #12    C10 #10     2.731    4.926    7.069   -2.142   -2.149  4.193  0.068 
 N1 #13     C5 #5       2.728    3.621    5.369   -1.748    7.248  4.055  0.068 
 N1 #13     C7 #7       3.725   -0.044    0.185   -0.229  -17.497  4.032  0.068 
 N1 #13     C8 #8       3.724   -0.039    0.197   -0.237   -1.010  4.055  0.068 
 N1 #13     C9 #9       4.567   -0.048    0.014   -0.062    5.815  4.055  0.068 
 N1 #13     C12 #12     4.567   -0.048    0.014   -0.062    5.815  4.055  0.068 
 N2 #14     C3 #3       3.581   -0.030    0.229   -0.259  -23.525  3.938  0.070 
 N2 #14     C5 #5       3.458    0.096    0.479   -0.383    5.934  4.055  0.068 
 N3 #15     C1 #1       4.269   -0.057    0.028   -0.085    1.354  3.995  0.065 
 N3 #15     C8 #8       2.795    2.328    3.641   -1.313   -1.542  3.995  0.065 
 O1 #16     C1 #1       4.061   -0.058    0.038   -0.096    1.308  3.916  0.061 
 O1 #16     C2 #2       3.553   -0.024    0.205   -0.229    1.150  3.916  0.061 
 O1 #16     C5 #5       3.560   -0.026    0.200   -0.226    5.898  3.916  0.061 
 O1 #16     C7 #7       2.861    1.233    2.135   -0.902  -24.002  3.889  0.062 
 O1 #16     N2 #14      3.678   -0.070    0.080   -0.150   28.284  3.717  0.070 
 H1 #17     C1 #1       3.276   -0.030    0.051   -0.080   -0.787  3.403  0.031 
 H1 #17     C4 #4       3.332   -0.031    0.041   -0.072    2.164  3.403  0.031 
 H1 #17     C6 #6       2.560    0.287    0.614   -0.327    4.879  3.276  0.033 
 H1 #17     O1 #16      2.440   -0.019    0.019   -0.038  -21.091  2.443  0.019 
 H2 #18     C2 #2       3.381   -0.001    0.103   -0.104   -0.318  3.793  0.025 
 H2 #18     C3 #3       3.437   -0.024    0.055   -0.079    6.594  3.633  0.027 
 H2 #18     C7 #7       2.657    0.805    1.279   -0.474    6.790  3.763  0.025 
 H2 #18     C8 #8       2.714    0.681    1.109   -0.428    0.384  3.793  0.025 
 H2 #18     C9 #9       3.398   -0.004    0.097   -0.101   -2.167  3.793  0.025 
 H2 #18     C12 #12     3.398   -0.004    0.097   -0.101   -2.167  3.793  0.025 
 H2 #18     N1 #13      3.815   -0.026    0.012   -0.038   -6.946  3.563  0.030 
 H2 #18     N2 #14      3.448   -0.029    0.045   -0.074   -7.932  3.563  0.030 
 H3 #19     C1 #1       3.253    0.028    0.162   -0.133    0.000  3.793  0.025 
 H3 #19     C8 #8       3.755   -0.025    0.028   -0.053    0.000  3.793  0.025 
 H3 #19     N1 #13      2.713    0.377    0.724   -0.347    0.000  3.563  0.030 
 H3 #19     H1 #17      2.589   -0.015    0.054   -0.069    0.000  2.792  0.021 
 H4 #20     C1 #1       2.748    0.589    0.984   -0.395    0.000  3.793  0.025 
 H4 #20     C8 #8       2.617    1.012    1.551   -0.539    0.000  3.793  0.025 
 H4 #20     C9 #9       3.094    0.103    0.287   -0.185    0.000  3.793  0.025 
 H4 #20     C10 #10     3.841   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H4 #20     C11 #11     3.841   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H4 #20     C12 #12     3.093    0.103    0.287   -0.185    0.000  3.793  0.025 
 H4 #20     N1 #13      3.383   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H5 #21     C1 #1       3.253    0.028    0.162   -0.133    0.000  3.793  0.025 
 H5 #21     C8 #8       3.755   -0.025    0.028   -0.053    0.000  3.793  0.025 
 H5 #21     N1 #13      2.713    0.377    0.724   -0.347    0.000  3.563  0.030 
 H5 #21     H1 #17      2.589   -0.015    0.054   -0.069    0.000  2.792  0.021 
 H6 #22     C1 #1       2.733    0.628    1.038   -0.409   -0.381  3.793  0.025 
 H6 #22     C2 #2       3.415   -0.006    0.091   -0.097   -0.420  3.793  0.025 
 H6 #22     C5 #5       3.468   -0.013    0.075   -0.088   -2.124  3.793  0.025 
 H6 #22     C6 #6       3.800   -0.025    0.014   -0.039    1.788  3.599  0.028 
 H6 #22     C11 #11     3.815   -0.024    0.023   -0.047    2.062  3.793  0.025 
 H6 #22     C12 #12     3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H6 #22     N3 #15      3.380   -0.032    0.041   -0.073   -6.753  3.450  0.032 
 H7 #23     C8 #8       3.384   -0.002    0.102   -0.103    0.309  3.793  0.025 
 H7 #23     C11 #11     3.265    0.025    0.155   -0.130    1.803  3.793  0.025 
 H7 #23     C12 #12     3.817   -0.024    0.023   -0.047   -1.932  3.793  0.025 
 H7 #23     H6 #22      2.490    0.049    0.185   -0.136    2.206  2.970  0.022 
 H8 #24     C8 #8       3.384   -0.002    0.102   -0.103    0.309  3.793  0.025 
 H8 #24     C9 #9       3.817   -0.024    0.023   -0.047   -1.932  3.793  0.025 
 H8 #24     C10 #10     3.265    0.025    0.155   -0.130    1.803  3.793  0.025 
 H9 #25     C1 #1       2.733    0.629    1.038   -0.409   -0.381  3.793  0.025 
 H9 #25     C2 #2       3.415   -0.006    0.091   -0.097   -0.420  3.793  0.025 
 H9 #25     C5 #5       3.468   -0.013    0.075   -0.088   -2.124  3.793  0.025 
 H9 #25     C6 #6       3.800   -0.025    0.014   -0.039    1.788  3.599  0.028 
 H9 #25     C9 #9       3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H9 #25     C10 #10     3.815   -0.024    0.023   -0.047    2.062  3.793  0.025 
 H9 #25     N3 #15      3.380   -0.032    0.041   -0.073   -6.753  3.450  0.032 
 H9 #25     H8 #24      2.490    0.049    0.184   -0.136    2.206  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FILNOD

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           6           7
  EXOCYCLIC MULT BOND          11          10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    O2 #3         6    N1 #4         8
 C1 #5         1    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12        1
 C9 #13        1    H1 #14       21    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    O2 #3       -O-    N1 #4       NR  
 C1 #5       CR     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CR  
 C9 #13      CR     H1 #14      HO     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.498    O1 #2     -0.500    O2 #3     -0.300    N1 #4     -0.432
 C1 #5      0.413    C2 #6     -0.143    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.150    C7 #11     0.064    C8 #12     0.000
 C9 #13     0.000    H1 #14     0.400    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.150    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     57.68163
 
 Bond Stretching          2.52910
 Angle Bending            8.29671
 Out-of-Plane Bending     0.01555
 Stretch-Bend            -0.03403
 Bond Torsion
     Rotatable Bonds     -7.60171
     Ring Bonds           8.27050
     Total Torsion        0.66879
 Nonbonded
     vdW Repulsion       45.28378
     vdW Attraction     -25.57618
     Net vdW             19.70760
 Electrostatic           26.49792
 
     RMS gradient =  1.29E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         17    7     0      1.499    1.500   -0.001     0.001     8.770
 S1 #1      N1 #4         17    8     0      1.682    1.663    0.019     0.101     3.901
 S1 #1      C7 #11        17   37     0      1.795    1.787    0.008     0.015     3.098
 O2 #3      N1 #4          6    8     0      1.452    1.450    0.002     0.002     5.059
 O2 #3      H1 #14         6   21     0      0.974    0.972    0.002     0.002     7.794
 N1 #4      C1 #5          8    1     0      1.487    1.451    0.036     0.440     5.084
 C1 #5      C2 #6          1   37     0      1.515    1.486    0.029     0.278     4.957
 C1 #5      C8 #12         1    1     0      1.533    1.508    0.025     0.184     4.258
 C1 #5      C9 #13         1    1     0      1.543    1.508    0.035     0.349     4.258
 C2 #6      C3 #7         37   37     0      1.392    1.374    0.018     0.126     5.573
 C2 #6      C7 #11        37   37     0      1.399    1.374    0.025     0.235     5.573
 C3 #7      C4 #8         37   37     0      1.397    1.374    0.023     0.210     5.573
 C3 #7      H2 #15        37    5     0      1.086    1.084    0.002     0.001     5.306
 C4 #8      C5 #9         37   37     0      1.401    1.374    0.027     0.287     5.573
 C4 #8      H3 #16        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #9      C6 #10        37   37     0      1.396    1.374    0.022     0.182     5.573
 C5 #9      H4 #17        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #10     C7 #11        37   37     0      1.388    1.374    0.014     0.080     5.573
 C6 #10     H5 #18        37    5     0      1.086    1.084    0.002     0.001     5.306
 C8 #12     H6 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #12     H7 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H8 #21         1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #13     H9 #22         1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #13     H10 #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #13     H11 #24        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.5291


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1     7   17    8    0     114.068    113.808      0.260      0.002      1.438
 O1   S1 #1      C7     7   17   37    0     105.143    104.313      0.830      0.023      1.500
 N1   S1 #1      C7     8   17   37    0      88.550     91.169     -2.619      0.258      1.687
 N1   O2 #3      H1     8    6   21    0     101.429     99.409      2.020      0.073      0.832
 S1   N1 #4      O2    17    8    6    0     108.886    105.334      3.552      0.449      1.664
 S1   N1 #4      C1    17    8    1    0     116.166    117.478     -1.312      0.042      1.096
 O2   N1 #4      C1     6    8    1    0     109.861    102.829      7.032      1.337      1.297
 N1   C1 #5      C2     8    1   37    0     103.900    110.992     -7.092      1.261      1.090
 N1   C1 #5      C8     8    1    1    0     108.100    108.290     -0.190      0.001      0.777
 N1   C1 #5      C9     8    1    1    0     113.888    108.290      5.598      0.513      0.777
 C2   C1 #5      C8    37    1    1    0     112.597    108.617      3.980      0.255      0.756
 C2   C1 #5      C9    37    1    1    0     108.273    108.617     -0.344      0.002      0.756
 C8   C1 #5      C9     1    1    1    0     110.029    109.608      0.421      0.003      0.851
 C1   C2 #6      C3     1   37   37    0     128.147    120.419      7.728      0.994      0.803
 C1   C2 #6      C7     1   37   37    0     111.694    120.419     -8.725      1.422      0.803
 C3   C2 #6      C7    37   37   37    0     120.106    119.977      0.129      0.000      0.669
 C2   C3 #7      C4    37   37   37    0     118.914    119.977     -1.063      0.017      0.669
 C2   C3 #7      H2    37   37    5    0     121.194    120.571      0.623      0.005      0.563
 C4   C3 #7      H2    37   37    5    0     119.885    120.571     -0.686      0.006      0.563
 C3   C4 #8      C5    37   37   37    0     120.627    119.977      0.650      0.006      0.669
 C3   C4 #8      H3    37   37    5    0     119.768    120.571     -0.803      0.008      0.563
 C5   C4 #8      H3    37   37    5    0     119.600    120.571     -0.971      0.012      0.563
 C4   C5 #9      C6    37   37   37    0     120.394    119.977      0.417      0.003      0.669
 C4   C5 #9      H4    37   37    5    0     119.764    120.571     -0.807      0.008      0.563
 C6   C5 #9      H4    37   37    5    0     119.841    120.571     -0.730      0.007      0.563
 C5   C6 #10     C7    37   37   37    0     118.598    119.977     -1.379      0.028      0.669
 C5   C6 #10     H5    37   37    5    0     120.573    120.571      0.002      0.000      0.563
 C7   C6 #10     H5    37   37    5    0     120.828    120.571      0.257      0.001      0.563
 S1   C7 #11     C2    17   37   37    0     113.695    119.408     -5.713      0.692      0.930
 S1   C7 #11     C6    17   37   37    0     124.946    119.408      5.538      0.601      0.930
 C2   C7 #11     C6    37   37   37    0     121.357    119.977      1.380      0.028      0.669
 C1   C8 #12     H6     1    1    5    0     111.546    110.549      0.997      0.014      0.636
 C1   C8 #12     H7     1    1    5    0     111.531    110.549      0.982      0.013      0.636
 C1   C8 #12     H8     1    1    5    0     111.272    110.549      0.723      0.007      0.636
 H6   C8 #12     H7     5    1    5    0     107.148    108.836     -1.688      0.033      0.516
 H6   C8 #12     H8     5    1    5    0     107.779    108.836     -1.057      0.013      0.516
 H7   C8 #12     H8     5    1    5    0     107.341    108.836     -1.495      0.026      0.516
 C1   C9 #13     H9     1    1    5    0     111.922    110.549      1.373      0.026      0.636
 C1   C9 #13     H10    1    1    5    0     111.125    110.549      0.576      0.005      0.636
 C1   C9 #13     H11    1    1    5    0     111.664    110.549      1.115      0.017      0.636
 H9   C9 #13     H10    5    1    5    0     107.025    108.836     -1.811      0.038      0.516
 H9   C9 #13     H11    5    1    5    0     107.866    108.836     -0.970      0.011      0.516
 H10  C9 #13     H11    5    1    5    0     106.980    108.836     -1.856      0.039      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.2967


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1     7   17    8    0     114.068      0.260     -0.001      0.000      0.300
 N1   S1 #1      O1     8   17    7    0     114.068      0.260      0.019      0.004      0.300
 O1   S1 #1      C7     7   17   37    0     105.143      0.830     -0.001     -0.001      0.300
 C7   S1 #1      O1    37   17    7    0     105.143      0.830      0.008      0.005      0.300
 N1   S1 #1      C7     8   17   37    0      88.550     -2.619      0.019     -0.038      0.300
 C7   S1 #1      N1    37   17    8    0      88.550     -2.619      0.008     -0.016      0.300
 N1   O2 #3      H1     8    6   21    0     101.429      2.020      0.002      0.004      0.304
 H1   O2 #3      N1    21    6    8    0     101.429      2.020      0.002      0.000      0.055
 S1   N1 #4      O2    17    8    6    0     108.886      3.552      0.019      0.086      0.500
 O2   N1 #4      S1     6    8   17    0     108.886      3.552      0.002      0.007      0.300
 S1   N1 #4      C1    17    8    1    0     116.166     -1.312      0.019     -0.032      0.500
 C1   N1 #4      S1     1    8   17    0     116.166     -1.312      0.036     -0.036      0.300
 O2   N1 #4      C1     6    8    1    0     109.861      7.032      0.002      0.015      0.354
 C1   N1 #4      O2     1    8    6    0     109.861      7.032      0.036      0.135      0.212
 N1   C1 #5      C2     8    1   37    0     103.900     -7.092      0.036     -0.192      0.300
 C2   C1 #5      N1    37    1    8    0     103.900     -7.092      0.029     -0.153      0.300
 N1   C1 #5      C8     8    1    1    0     108.100     -0.190      0.036     -0.005      0.282
 C8   C1 #5      N1     1    1    8    0     108.100     -0.190      0.025     -0.002      0.136
 N1   C1 #5      C9     8    1    1    0     113.888      5.598      0.036      0.143      0.282
 C9   C1 #5      N1     1    1    8    0     113.888      5.598      0.035      0.067      0.136
 C2   C1 #5      C8    37    1    1    0     112.597      3.980      0.029      0.075      0.260
 C8   C1 #5      C2     1    1   37    0     112.597      3.980      0.025      0.038      0.152
 C2   C1 #5      C9    37    1    1    0     108.273     -0.344      0.029     -0.006      0.260
 C9   C1 #5      C2     1    1   37    0     108.273     -0.344      0.035     -0.005      0.152
 C8   C1 #5      C9     1    1    1    0     110.029      0.421      0.025      0.005      0.206
 C9   C1 #5      C8     1    1    1    0     110.029      0.421      0.035      0.008      0.206
 C1   C2 #6      C3     1   37   37    0     128.147      7.728      0.029      0.270      0.485
 C3   C2 #6      C1    37   37    1    0     128.147      7.728      0.018      0.109      0.311
 C1   C2 #6      C7     1   37   37    0     111.694     -8.725      0.029     -0.305      0.485
 C7   C2 #6      C1    37   37    1    0     111.694     -8.725      0.025     -0.169      0.311
 C3   C2 #6      C7    37   37   37    0     120.106      0.129      0.018     -0.002     -0.411
 C7   C2 #6      C3    37   37   37    0     120.106      0.129      0.025     -0.003     -0.411
 C2   C3 #7      C4    37   37   37    0     118.914     -1.063      0.018      0.020     -0.411
 C4   C3 #7      C2    37   37   37    0     118.914     -1.063      0.023      0.026     -0.411
 C2   C3 #7      H2    37   37    5    0     121.194      0.623      0.018      0.007      0.250
 H2   C3 #7      C2     5   37   37    0     121.194      0.623      0.002      0.001      0.279
 C4   C3 #7      H2    37   37    5    0     119.885     -0.686      0.023     -0.010      0.250
 H2   C3 #7      C4     5   37   37    0     119.885     -0.686      0.002     -0.001      0.279
 C3   C4 #8      C5    37   37   37    0     120.627      0.650      0.023     -0.016     -0.411
 C5   C4 #8      C3    37   37   37    0     120.627      0.650      0.027     -0.018     -0.411
 C3   C4 #8      H3    37   37    5    0     119.768     -0.803      0.023     -0.012      0.250
 H3   C4 #8      C3     5   37   37    0     119.768     -0.803      0.004     -0.002      0.279
 C5   C4 #8      H3    37   37    5    0     119.600     -0.971      0.027     -0.017      0.250
 H3   C4 #8      C5     5   37   37    0     119.600     -0.971      0.004     -0.003      0.279
 C4   C5 #9      C6    37   37   37    0     120.394      0.417      0.027     -0.012     -0.411
 C6   C5 #9      C4    37   37   37    0     120.394      0.417      0.022     -0.009     -0.411
 C4   C5 #9      H4    37   37    5    0     119.764     -0.807      0.027     -0.014      0.250
 H4   C5 #9      C4     5   37   37    0     119.764     -0.807      0.004     -0.002      0.279
 C6   C5 #9      H4    37   37    5    0     119.841     -0.730      0.022     -0.010      0.250
 H4   C5 #9      C6     5   37   37    0     119.841     -0.730      0.004     -0.002      0.279
 C5   C6 #10     C7    37   37   37    0     118.598     -1.379      0.022      0.031     -0.411
 C7   C6 #10     C5    37   37   37    0     118.598     -1.379      0.014      0.020     -0.411
 C5   C6 #10     H5    37   37    5    0     120.573      0.002      0.022      0.000      0.250
 H5   C6 #10     C5     5   37   37    0     120.573      0.002      0.002      0.000      0.279
 C7   C6 #10     H5    37   37    5    0     120.828      0.257      0.014      0.002      0.250
 H5   C6 #10     C7     5   37   37    0     120.828      0.257      0.002      0.000      0.279
 S1   C7 #11     C2    17   37   37    0     113.695     -5.713      0.008     -0.059      0.500
 C2   C7 #11     S1    37   37   17    0     113.695     -5.713      0.025     -0.107      0.300
 S1   C7 #11     C6    17   37   37    0     124.946      5.538      0.008      0.057      0.500
 C6   C7 #11     S1    37   37   17    0     124.946      5.538      0.014      0.060      0.300
 C2   C7 #11     C6    37   37   37    0     121.357      1.380      0.025     -0.035     -0.411
 C6   C7 #11     C2    37   37   37    0     121.357      1.380      0.014     -0.020     -0.411
 C1   C8 #12     H6     1    1    5    0     111.546      0.997      0.025      0.014      0.227
 H6   C8 #12     C1     5    1    1    0     111.546      0.997      0.004      0.001      0.070
 C1   C8 #12     H7     1    1    5    0     111.531      0.982      0.025      0.014      0.227
 H7   C8 #12     C1     5    1    1    0     111.531      0.982      0.003      0.001      0.070
 C1   C8 #12     H8     1    1    5    0     111.272      0.723      0.025      0.010      0.227
 H8   C8 #12     C1     5    1    1    0     111.272      0.723      0.003      0.000      0.070
 H6   C8 #12     H7     5    1    5    0     107.148     -1.688      0.004     -0.002      0.115
 H7   C8 #12     H6     5    1    5    0     107.148     -1.688      0.003     -0.002      0.115
 H6   C8 #12     H8     5    1    5    0     107.779     -1.057      0.004     -0.001      0.115
 H8   C8 #12     H6     5    1    5    0     107.779     -1.057      0.003     -0.001      0.115
 H7   C8 #12     H8     5    1    5    0     107.341     -1.495      0.003     -0.001      0.115
 H8   C8 #12     H7     5    1    5    0     107.341     -1.495      0.003     -0.001      0.115
 C1   C9 #13     H9     1    1    5    0     111.922      1.373      0.035      0.027      0.227
 H9   C9 #13     C1     5    1    1    0     111.922      1.373      0.004      0.001      0.070
 C1   C9 #13     H10    1    1    5    0     111.125      0.576      0.035      0.011      0.227
 H10  C9 #13     C1     5    1    1    0     111.125      0.576      0.004      0.000      0.070
 C1   C9 #13     H11    1    1    5    0     111.664      1.115      0.035      0.022      0.227
 H11  C9 #13     C1     5    1    1    0     111.664      1.115      0.003      0.001      0.070
 H9   C9 #13     H10    5    1    5    0     107.025     -1.811      0.004     -0.002      0.115
 H10  C9 #13     H9     5    1    5    0     107.025     -1.811      0.004     -0.002      0.115
 H9   C9 #13     H11    5    1    5    0     107.866     -0.970      0.004     -0.001      0.115
 H11  C9 #13     H9     5    1    5    0     107.866     -0.970      0.003     -0.001      0.115
 H10  C9 #13     H11    5    1    5    0     106.980     -1.856      0.004     -0.002      0.115
 H11  C9 #13     H10    5    1    5    0     106.980     -1.856      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0340


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   N1   C7 #11         7 17  8 37       -73.980       0.000      0.000
 O1   S1   C7   N1 #4          7 17 37  8        65.392       0.000      0.000
 N1   S1   C7   O1 #2          8 17 37  7       -61.388       0.000      0.000
 S1   N1   O2   C1 #5         17  8  6  1       -47.611       0.000      0.000
 S1   N1   C1   O2 #3         17  8  1  6        51.134       0.000      0.000
 O2   N1   C1   S1 #1          6  8  1 17       -47.989       0.000      0.000
 C1   C2   C3   C7 #11         1 37 37 37        -2.497       0.005      0.040
 C1   C2   C7   C3 #7          1 37 37 37         2.113       0.004      0.040
 C3   C2   C7   C1 #5         37 37 37  1        -2.270       0.005      0.040
 C2   C3   C4   H2 #15        37 37 37  5         0.788       0.000      0.015
 C2   C3   H2   C4 #8         37 37  5 37        -0.807       0.000      0.015
 C4   C3   H2   C2 #6         37 37  5 37         0.796       0.000      0.015
 C3   C4   C5   H3 #16        37 37 37  5         0.658       0.000      0.015
 C3   C4   H3   C5 #9         37 37  5 37        -0.652       0.000      0.015
 C5   C4   H3   C3 #7         37 37  5 37         0.651       0.000      0.015
 C4   C5   C6   H4 #17        37 37 37  5         0.335       0.000      0.015
 C4   C5   H4   C6 #10        37 37  5 37        -0.333       0.000      0.015
 C6   C5   H4   C4 #8         37 37  5 37         0.333       0.000      0.015
 C5   C6   C7   H5 #18        37 37 37  5         0.272       0.000      0.015
 C5   C6   H5   C7 #11        37 37  5 37        -0.278       0.000      0.015
 C7   C6   H5   C5 #9         37 37  5 37         0.278       0.000      0.015
 S1   C7   C2   C6 #10        17 37 37 37         0.399       0.000      0.035
 S1   C7   C6   C2 #6         17 37 37 37        -0.445       0.000      0.035
 C2   C7   C6   S1 #1         37 37 37 17         0.427       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0155


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      O2 #3      H1       17   8   6  21     0    -101.333    -1.086   0.900  -1.100  -0.500
 S1   N1 #4      C1 #5      C2       17   8   1  37     5      26.727     0.174   0.000   0.000   0.297
 S1   N1 #4      C1 #5      C8       17   8   1   1     0     146.550     0.204   0.000  -0.300   0.500
 S1   N1 #4      C1 #5      C9       17   8   1   1     0     -90.845    -0.039   0.000  -0.300   0.500
 S1   C7 #11     C2 #6      C1       17  37  37   1     5       3.388     0.021   0.000   6.000   0.000
 S1   C7 #11     C2 #6      C3       17  37  37  37     0    -179.055     0.002   0.000   7.000   0.000
 S1   C7 #11     C6 #10     C5       17  37  37  37     0     178.834     0.003   0.000   7.000   0.000
 S1   C7 #11     C6 #10     H5       17  37  37   5     0      -1.483     0.005   0.000   7.000   0.000
 O1   S1 #1      N1 #4      O2        7  17   8   6     0     -40.701     0.605   0.000   1.423   0.000
 O1   S1 #1      N1 #4      C1        7  17   8   1     0      83.921     1.407   0.000   1.423   0.000
 O1   S1 #1      C7 #11     C2        7  17  37  37     0    -104.338     1.336   0.000   1.423   0.000
 O1   S1 #1      C7 #11     C6        7  17  37  37     0      76.149     1.341   0.000   1.423   0.000
 O2   N1 #4      S1 #1      C7        6   8  17  37     0    -146.656     0.430   0.000   1.423   0.000
 O2   N1 #4      C1 #5      C2        6   8   1  37     0     150.847     0.168   0.000  -0.300   0.500
 O2   N1 #4      C1 #5      C8        6   8   1   1     0     -89.329     0.753  -0.608   0.339   1.496
 O2   N1 #4      C1 #5      C9        6   8   1   1     0      33.276     0.164  -0.608   0.339   1.496
 N1   S1 #1      C7 #11     C2        8  17  37  37     0      10.231     0.045   0.000   1.423   0.000
 N1   S1 #1      C7 #11     C6        8  17  37  37     0    -169.283     0.049   0.000   1.423   0.000
 N1   C1 #5      C2 #6      C3        8   1  37  37     0     165.259     0.028   0.000   0.000   0.200
 N1   C1 #5      C2 #6      C7        8   1  37  37     5     -17.428     0.000   0.000   0.000   0.000
 N1   C1 #5      C8 #12     H6        8   1   1   5     0     -58.832    -1.468  -0.744  -1.235   0.337
 N1   C1 #5      C8 #12     H7        8   1   1   5     0    -178.603     0.000  -0.744  -1.235   0.337
 N1   C1 #5      C8 #12     H8        8   1   1   5     0      61.566    -1.504  -0.744  -1.235   0.337
 N1   C1 #5      C9 #13     H9        8   1   1   5     0      55.460    -1.416  -0.744  -1.235   0.337
 N1   C1 #5      C9 #13     H10       8   1   1   5     0     175.053    -0.005  -0.744  -1.235   0.337
 N1   C1 #5      C9 #13     H11       8   1   1   5     0     -65.584    -1.543  -0.744  -1.235   0.337
 C1   N1 #4      S1 #1      C7        1   8  17  37     5     -22.034     0.200   0.000   1.423   0.000
 C1   N1 #4      O2 #3      H1        1   8   6  21     0     130.415    -0.648   0.261  -0.330  -0.542
 C1   C2 #6      C3 #7      C4        1  37  37  37     0     177.208     0.017   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H2        1  37  37   5     0      -1.870     0.007   0.000   7.000   0.000
 C1   C2 #6      C7 #11     C6        1  37  37  37     0    -177.079     0.018   0.000   7.000   0.000
 C2   C1 #5      C8 #12     H6       37   1   1   5     0      55.360     0.006   0.000   0.000   0.389
 C2   C1 #5      C8 #12     H7       37   1   1   5     0     -64.412     0.005   0.000   0.000   0.389
 C2   C1 #5      C8 #12     H8       37   1   1   5     0     175.758     0.005   0.000   0.000   0.389
 C2   C1 #5      C9 #13     H9       37   1   1   5     0     -59.559     0.000   0.000   0.000   0.389
 C2   C1 #5      C9 #13     H10      37   1   1   5     0      60.034     0.000   0.000   0.000   0.389
 C2   C1 #5      C9 #13     H11      37   1   1   5     0     179.397     0.000   0.000   0.000   0.389
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -0.484     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H3       37  37  37   5     0    -179.727     0.000   0.000   7.000   0.000
 C2   C7 #11     C6 #10     C5       37  37  37  37     0      -0.645     0.001   0.000   7.000   0.000
 C2   C7 #11     C6 #10     H5       37  37  37   5     0     179.038     0.002   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C8       37  37   1   1     0      48.537     0.252   0.000   0.449   0.000
 C3   C2 #6      C1 #5      C9       37  37   1   1     0     -73.339     0.412   0.000   0.449   0.000
 C3   C2 #6      C7 #11     C6       37  37  37  37     0       0.478     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       0.314     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H4       37  37  37   5     0    -179.300     0.001   0.000   7.000   0.000
 C4   C3 #7      C2 #6      C7       37  37  37  37     0       0.095     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.249     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H5       37  37  37   5     0    -179.435     0.001   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H2       37  37  37   5     0     178.607     0.004   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H3       37  37  37   5     0     179.558     0.000   0.000   7.000   0.000
 C7   C2 #6      C1 #5      C8       37  37   1   1     0    -134.150     0.231   0.000   0.449   0.000
 C7   C2 #6      C1 #5      C9       37  37   1   1     0     103.973     0.423   0.000   0.449   0.000
 C7   C2 #6      C3 #7      H2       37  37  37   5     0    -178.984     0.002   0.000   7.000   0.000
 C7   C6 #10     C5 #9      H4       37  37  37   5     0     179.863     0.000   0.000   7.000   0.000
 C8   C1 #5      C9 #13     H9        1   1   1   5     0     177.001     0.000   0.639  -0.630   0.264
 C8   C1 #5      C9 #13     H10       1   1   1   5     0     -63.406    -0.039   0.639  -0.630   0.264
 C8   C1 #5      C9 #13     H11       1   1   1   5     0      55.957     0.069   0.639  -0.630   0.264
 C9   C1 #5      C8 #12     H6        1   1   1   5     0     176.236     0.001   0.639  -0.630   0.264
 C9   C1 #5      C8 #12     H7        1   1   1   5     0      56.465     0.061   0.639  -0.630   0.264
 C9   C1 #5      C8 #12     H8        1   1   1   5     0     -63.366    -0.039   0.639  -0.630   0.264
 H2   C3 #7      C4 #8      H3        5  37  37   5     0      -0.636     0.001   0.000   7.000   0.000
 H3   C4 #8      C5 #9      H4        5  37  37   5     0      -0.056     0.000   0.000   7.000   0.000
 H4   C5 #9      C6 #10     H5        5  37  37   5     0       0.179     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.6688


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    38.604    19.708    45.284   -25.576    26.498    -7.602

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      O1 #2       2.924    0.225    0.740   -0.515   12.563  3.526  0.076 
 C1 #5      O1 #2       3.459   -0.043    0.181   -0.224  -14.674  3.747  0.067 
 C2 #6      O1 #2       3.494   -0.005    0.251   -0.256    5.042  3.916  0.061 
 C2 #6      O2 #3       3.610   -0.035    0.185   -0.220    2.929  3.936  0.063 
 C3 #7      S1 #1       4.007   -0.118    0.263   -0.381   -4.586  4.225  0.135 
 C3 #7      N1 #4       3.715   -0.022    0.248   -0.270    4.287  4.115  0.069 
 C4 #8      S1 #1       4.558   -0.113    0.050   -0.164   -5.383  4.225  0.135 
 C4 #8      N1 #4       4.713   -0.045    0.012   -0.057    4.518  4.115  0.069 
 C4 #8      C1 #5       3.853   -0.057    0.135   -0.192   -3.958  4.075  0.067 
 C5 #9      S1 #1       4.097   -0.130    0.199   -0.329   -4.486  4.225  0.135 
 C5 #9      N1 #4       4.745   -0.044    0.011   -0.054    4.488  4.115  0.069 
 C5 #9      C1 #5       4.286   -0.061    0.035   -0.096   -4.750  4.075  0.067 
 C5 #9      C2 #6       2.785    4.103    5.998   -1.895    1.891  4.193  0.068 
 C6 #10     O1 #2       3.390    0.048    0.360   -0.311    5.430  3.916  0.061 
 C6 #10     N1 #4       3.792   -0.043    0.193   -0.236    4.201  4.115  0.069 
 C6 #10     C1 #5       3.729   -0.035    0.202   -0.237   -4.087  4.075  0.067 
 C6 #10     C3 #7       2.820    3.632    5.383   -1.751    1.953  4.193  0.068 
 C7 #11     O2 #3       3.697   -0.051    0.138   -0.189   -1.276  3.936  0.063 
 C7 #11     C4 #8       2.769    4.323    6.285   -1.962   -0.848  4.193  0.068 
 C8 #12     S1 #1       3.923   -0.119    0.237   -0.356    0.000  4.111  0.131 
 C8 #12     O2 #3       3.159    0.158    0.587   -0.430    0.000  3.771  0.068 
 C8 #12     C3 #7       3.152    0.676    1.380   -0.704    0.000  4.075  0.067 
 C8 #12     C4 #8       4.485   -0.052    0.019   -0.071    0.000  4.075  0.067 
 C8 #12     C7 #11      3.623    0.001    0.287   -0.286    0.000  4.075  0.067 
 C9 #13     S1 #1       3.532    0.143    0.847   -0.704    0.000  4.111  0.131 
 C9 #13     O1 #2       3.682   -0.066    0.083   -0.149    0.000  3.747  0.067 
 C9 #13     O2 #3       2.724    1.683    2.795   -1.112    0.000  3.771  0.068 
 C9 #13     C3 #7       3.255    0.406    0.978   -0.572    0.000  4.075  0.067 
 C9 #13     C4 #8       4.467   -0.053    0.020   -0.073    0.000  4.075  0.067 
 C9 #13     C6 #10      4.527   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C9 #13     C7 #11      3.329    0.269    0.763   -0.495    0.000  4.075  0.067 
 H1 #14     S1 #1       2.973    0.050    0.364   -0.315   16.412  3.435  0.061 
 H1 #14     C1 #5       3.037   -0.023    0.086   -0.108   13.345  3.276  0.033 
 H1 #14     C8 #12      3.452   -0.030    0.017   -0.047    0.000  3.276  0.033 
 H1 #14     C9 #13      3.586   -0.026    0.010   -0.037    0.000  3.276  0.033 
 H2 #15     C1 #5       2.902    0.145    0.372   -0.227    5.233  3.599  0.028 
 H2 #15     C5 #9       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H2 #15     C6 #10      3.905   -0.024    0.017   -0.041   -1.889  3.793  0.025 
 H2 #15     C7 #11      3.410   -0.006    0.093   -0.098    0.691  3.793  0.025 
 H2 #15     C8 #12      3.017    0.064    0.241   -0.177    0.000  3.599  0.028 
 H2 #15     C9 #13      3.323   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H3 #16     C2 #6       3.390   -0.003    0.099   -0.102   -1.558  3.793  0.025 
 H3 #16     C6 #10      3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H3 #16     C7 #11      3.857   -0.024    0.020   -0.044    0.816  3.793  0.025 
 H3 #16     H2 #15      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H4 #17     C2 #6       3.872   -0.024    0.019   -0.043   -1.823  3.793  0.025 
 H4 #17     C3 #7       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H4 #17     C7 #11      3.383   -0.002    0.102   -0.104    0.697  3.793  0.025 
 H4 #17     H3 #16      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H5 #18     S1 #1       3.022    0.371    0.820   -0.449    6.057  3.841  0.047 
 H5 #18     O1 #2       3.393   -0.035    0.023   -0.058   -7.233  3.280  0.036 
 H5 #18     C2 #6       3.415   -0.006    0.091   -0.097   -1.547  3.793  0.025 
 H5 #18     C3 #7       3.905   -0.024    0.017   -0.041   -1.889  3.793  0.025 
 H5 #18     C4 #8       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H5 #18     H4 #17      2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 H6 #19     S1 #1       4.010   -0.044    0.027   -0.071    0.000  3.841  0.047 
 H6 #19     O2 #3       3.646   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H6 #19     N1 #4       2.701    0.544    0.945   -0.401    0.000  3.667  0.028 
 H6 #19     C2 #6       2.778    0.518    0.887   -0.369    0.000  3.793  0.025 
 H6 #19     C3 #7       3.329    0.009    0.124   -0.115    0.000  3.793  0.025 
 H6 #19     C7 #11      3.678   -0.024    0.036   -0.060    0.000  3.793  0.025 
 H6 #19     C9 #13      3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #20     N1 #4       3.416   -0.020    0.068   -0.088    0.000  3.667  0.028 
 H7 #20     C2 #6       2.846    0.380    0.696   -0.315    0.000  3.793  0.025 
 H7 #20     C3 #7       2.980    0.197    0.432   -0.235    0.000  3.793  0.025 
 H7 #20     C9 #13      2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H7 #20     H2 #15      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H8 #21     O2 #3       2.930    0.008    0.169   -0.161    0.000  3.325  0.035 
 H8 #21     N1 #4       2.719    0.501    0.885   -0.384    0.000  3.667  0.028 
 H8 #21     C2 #6       3.488   -0.015    0.070   -0.085    0.000  3.793  0.025 
 H8 #21     C9 #13      2.805    0.255    0.538   -0.283    0.000  3.599  0.028 
 H9 #22     S1 #1       3.290    0.057    0.316   -0.259    0.000  3.841  0.047 
 H9 #22     O1 #2       3.017   -0.022    0.103   -0.125    0.000  3.280  0.036 
 H9 #22     O2 #3       2.885    0.025    0.203   -0.178    0.000  3.325  0.035 
 H9 #22     N1 #4       2.800    0.339    0.657   -0.318    0.000  3.667  0.028 
 H9 #22     C2 #6       2.741    0.607    1.009   -0.401    0.000  3.793  0.025 
 H9 #22     C3 #7       3.583   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H9 #22     C7 #11      3.196    0.049    0.199   -0.150    0.000  3.793  0.025 
 H9 #22     C8 #12      3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H10 #23    N1 #4       3.481   -0.024    0.053   -0.078    0.000  3.667  0.028 
 H10 #23    C2 #6       2.733    0.628    1.037   -0.409    0.000  3.793  0.025 
 H10 #23    C3 #7       3.018    0.160    0.377   -0.217    0.000  3.793  0.025 
 H10 #23    C7 #11      3.822   -0.024    0.022   -0.047    0.000  3.793  0.025 
 H10 #23    C8 #12      2.805    0.254    0.536   -0.282    0.000  3.599  0.028 
 H10 #23    H2 #15      2.795   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H10 #23    H7 #20      2.590    0.012    0.117   -0.105    0.000  2.970  0.022 
 H11 #24    S1 #1       4.094   -0.042    0.021   -0.062    0.000  3.841  0.047 
 H11 #24    O2 #3       2.524    0.467    0.888   -0.421    0.000  3.325  0.035 
 H11 #24    N1 #4       2.871    0.235    0.506   -0.271    0.000  3.667  0.028 
 H11 #24    C2 #6       3.450   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H11 #24    C8 #12      2.754    0.333    0.651   -0.318    0.000  3.599  0.028 
 H11 #24    H7 #20      3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H11 #24    H8 #21      2.591    0.012    0.116   -0.105    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FINBIN

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S          12
       PI PAIR ON O OR S          13
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S          13
       PI PAIR ON O OR S          14
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    CL4 #4       12
 CL5 #5       12    CL6 #6       12    CL7 #7       12    CL8 #8       12
 CL9 #9       12    P1 #10       26    P2 #11       26    O1 #12        6
 O2 #13        6    O3 #14        6    C1 #15        1    C2 #16        1
 C3 #17        1    C4 #18        1    C5 #19        1    C6 #20        1
 H1 #21        5    H2 #22        5    H3 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     CL4 #4      CL  
 CL5 #5      CL     CL6 #6      CL     CL7 #7      CL     CL8 #8      CL  
 CL9 #9      CL     P1 #10      P      P2 #11      P      O1 #12      OPO2
 O2 #13      OPO2   O3 #14      OPO2   C1 #15      CR     C2 #16      CR  
 C3 #17      CR     C4 #18      CR     C5 #19      CR     C6 #20      CR  
 H1 #21      HC     H2 #22      HC     H3 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    CL3 #3    -0.290    CL4 #4    -0.290
 CL5 #5    -0.290    CL6 #6    -0.290    CL7 #7    -0.290    CL8 #8    -0.290
 CL9 #9    -0.290    P1 #10     0.303    P2 #11    -0.501    O1 #12    -0.381
 O2 #13    -0.381    O3 #14    -0.381    C1 #15     0.447    C2 #16     0.447
 C3 #17     0.447    C4 #18     0.870    C5 #19     0.870    C6 #20     0.870
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    CL4 #4     0.000
 CL5 #5     0.000    CL6 #6     0.000    CL7 #7     0.000    CL8 #8     0.000
 CL9 #9     0.000    P1 #10     0.000    P2 #11     0.000    O1 #12     0.000
 O2 #13     0.000    O3 #14     0.000    C1 #15     0.000    C2 #16     0.000
 C3 #17     0.000    C4 #18     0.000    C5 #19     0.000    C6 #20     0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     74.95031
 
 Bond Stretching         11.95738
 Angle Bending           17.62220
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -6.08623
 Bond Torsion
     Rotatable Bonds      0.50389
     Ring Bonds           4.19286
     Total Torsion        4.69675
 Nonbonded
     vdW Repulsion       80.19309
     vdW Attraction     -50.76919
     Net vdW             29.42390
 Electrostatic           17.33632
 
     RMS gradient =  3.14E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #18        12    1     0      1.801    1.773    0.028     0.161     2.974
 CL2 #2     C4 #18        12    1     0      1.795    1.773    0.022     0.098     2.974
 CL3 #3     C4 #18        12    1     0      1.806    1.773    0.033     0.215     2.974
 CL4 #4     C5 #19        12    1     0      1.801    1.773    0.028     0.162     2.974
 CL5 #5     C5 #19        12    1     0      1.795    1.773    0.022     0.098     2.974
 CL6 #6     C5 #19        12    1     0      1.806    1.773    0.033     0.214     2.974
 CL7 #7     C6 #20        12    1     0      1.795    1.773    0.022     0.098     2.974
 CL8 #8     C6 #20        12    1     0      1.801    1.773    0.028     0.162     2.974
 CL9 #9     C6 #20        12    1     0      1.806    1.773    0.033     0.214     2.974
 P1 #10     O1 #12        26    6     0      1.621    1.618    0.003     0.004     5.481
 P1 #10     O2 #13        26    6     0      1.621    1.618    0.003     0.004     5.481
 P1 #10     O3 #14        26    6     0      1.621    1.618    0.003     0.004     5.481
 P2 #11     C1 #15        26    1     0      1.951    1.830    0.121     2.312     2.790
 P2 #11     C2 #16        26    1     0      1.951    1.830    0.121     2.312     2.790
 P2 #11     C3 #17        26    1     0      1.951    1.830    0.121     2.312     2.790
 O1 #12     C1 #15         6    1     0      1.444    1.418    0.026     0.228     5.047
 O2 #13     C2 #16         6    1     0      1.444    1.418    0.026     0.228     5.047
 O3 #14     C3 #17         6    1     0      1.444    1.418    0.026     0.228     5.047
 C1 #15     C4 #18         1    1     0      1.568    1.508    0.060     0.966     4.258
 C1 #15     H1 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #16     C5 #19         1    1     0      1.568    1.508    0.060     0.966     4.258
 C2 #16     H2 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #17     C6 #20         1    1     0      1.568    1.508    0.060     0.965     4.258
 C3 #17     H3 #23         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =    11.9574


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #10     O2     6   26    6    0      99.715     97.935      1.780      0.126      1.833
 O1   P1 #10     O3     6   26    6    0      99.715     97.935      1.780      0.126      1.833
 O2   P1 #10     O3     6   26    6    0      99.715     97.935      1.780      0.126      1.833
 C1   P2 #11     C2     1   26    1    0      91.227     98.054     -6.827      1.162      1.085
 C1   P2 #11     C3     1   26    1    0      91.227     98.054     -6.827      1.162      1.085
 C2   P2 #11     C3     1   26    1    0      91.227     98.054     -6.827      1.162      1.085
 P1   O1 #12     C1    26    6    1    0     119.580    112.081      7.499      1.367      1.170
 P1   O2 #13     C2    26    6    1    0     119.580    112.081      7.499      1.367      1.170
 P1   O3 #14     C3    26    6    1    0     119.580    112.081      7.499      1.367      1.170
 P2   C1 #15     O1    26    1    6    0     112.323    118.433     -6.110      0.758      0.888
 P2   C1 #15     C4    26    1    1    0     114.615    109.879      4.736      0.396      0.833
 P2   C1 #15     H1    26    1    5    0     105.811    111.172     -5.361      0.305      0.466
 O1   C1 #15     C4     6    1    1    0     110.742    108.133      2.609      0.145      0.992
 O1   C1 #15     H1     6    1    5    0     106.952    108.577     -1.625      0.046      0.781
 C4   C1 #15     H1     1    1    5    0     105.757    110.549     -4.792      0.331      0.636
 P2   C2 #16     O2    26    1    6    0     112.323    118.433     -6.110      0.758      0.888
 P2   C2 #16     C5    26    1    1    0     114.615    109.879      4.736      0.396      0.833
 P2   C2 #16     H2    26    1    5    0     105.811    111.172     -5.361      0.305      0.466
 O2   C2 #16     C5     6    1    1    0     110.742    108.133      2.609      0.145      0.992
 O2   C2 #16     H2     6    1    5    0     106.951    108.577     -1.626      0.046      0.781
 C5   C2 #16     H2     1    1    5    0     105.758    110.549     -4.791      0.331      0.636
 P2   C3 #17     O3    26    1    6    0     112.323    118.433     -6.110      0.758      0.888
 P2   C3 #17     C6    26    1    1    0     114.615    109.879      4.736      0.396      0.833
 P2   C3 #17     H3    26    1    5    0     105.810    111.172     -5.362      0.305      0.466
 O3   C3 #17     C6     6    1    1    0     110.742    108.133      2.609      0.145      0.992
 O3   C3 #17     H3     6    1    5    0     106.952    108.577     -1.625      0.046      0.781
 C6   C3 #17     H3     1    1    5    0     105.758    110.549     -4.791      0.331      0.636
 CL1  C4 #18     CL2   12    1   12    0     108.330    110.422     -2.092      0.107      1.096
 CL1  C4 #18     CL3   12    1   12    0     106.745    110.422     -3.677      0.333      1.096
 CL1  C4 #18     C1    12    1    1    0     111.286    108.679      2.607      0.154      1.056
 CL2  C4 #18     CL3   12    1   12    0     107.483    110.422     -2.939      0.212      1.096
 CL2  C4 #18     C1    12    1    1    0     112.915    108.679      4.236      0.403      1.056
 CL3  C4 #18     C1    12    1    1    0     109.824    108.679      1.145      0.030      1.056
 CL4  C5 #19     CL5   12    1   12    0     108.330    110.422     -2.092      0.107      1.096
 CL4  C5 #19     CL6   12    1   12    0     106.744    110.422     -3.678      0.333      1.096
 CL4  C5 #19     C2    12    1    1    0     111.286    108.679      2.607      0.155      1.056
 CL5  C5 #19     CL6   12    1   12    0     107.483    110.422     -2.939      0.212      1.096
 CL5  C5 #19     C2    12    1    1    0     112.914    108.679      4.235      0.403      1.056
 CL6  C5 #19     C2    12    1    1    0     109.825    108.679      1.146      0.030      1.056
 CL7  C6 #20     CL8   12    1   12    0     108.330    110.422     -2.092      0.107      1.096
 CL7  C6 #20     CL9   12    1   12    0     107.483    110.422     -2.939      0.212      1.096
 CL7  C6 #20     C3    12    1    1    0     112.915    108.679      4.236      0.403      1.056
 CL8  C6 #20     CL9   12    1   12    0     106.744    110.422     -3.678      0.333      1.096
 CL8  C6 #20     C3    12    1    1    0     111.287    108.679      2.608      0.155      1.056
 CL9  C6 #20     C3    12    1    1    0     109.825    108.679      1.146      0.030      1.056

     TOTAL ANGLE STRAIN ENERGY =    17.6222


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #10     O2     6   26    6    0      99.715      1.780      0.003      0.004      0.300
 O2   P1 #10     O1     6   26    6    0      99.715      1.780      0.003      0.004      0.300
 O1   P1 #10     O3     6   26    6    0      99.715      1.780      0.003      0.004      0.300
 O3   P1 #10     O1     6   26    6    0      99.715      1.780      0.003      0.004      0.300
 O2   P1 #10     O3     6   26    6    0      99.715      1.780      0.003      0.004      0.300
 O3   P1 #10     O2     6   26    6    0      99.715      1.780      0.003      0.004      0.300
 C1   P2 #11     C2     1   26    1    0      91.227     -6.827      0.121     -0.620      0.300
 C2   P2 #11     C1     1   26    1    0      91.227     -6.827      0.121     -0.620      0.300
 C1   P2 #11     C3     1   26    1    0      91.227     -6.827      0.121     -0.620      0.300
 C3   P2 #11     C1     1   26    1    0      91.227     -6.827      0.121     -0.620      0.300
 C2   P2 #11     C3     1   26    1    0      91.227     -6.827      0.121     -0.620      0.300
 C3   P2 #11     C2     1   26    1    0      91.227     -6.827      0.121     -0.620      0.300
 P1   O1 #12     C1    26    6    1    0     119.580      7.499      0.003      0.031      0.500
 C1   O1 #12     P1     1    6   26    0     119.580      7.499      0.026      0.145      0.300
 P1   O2 #13     C2    26    6    1    0     119.580      7.499      0.003      0.031      0.500
 C2   O2 #13     P1     1    6   26    0     119.580      7.499      0.026      0.145      0.300
 P1   O3 #14     C3    26    6    1    0     119.580      7.499      0.003      0.031      0.500
 C3   O3 #14     P1     1    6   26    0     119.580      7.499      0.026      0.145      0.300
 P2   C1 #15     O1    26    1    6    0     112.323     -6.110      0.121     -0.925      0.500
 O1   C1 #15     P2     6    1   26    0     112.323     -6.110      0.026     -0.118      0.300
 P2   C1 #15     C4    26    1    1    0     114.615      4.736      0.121      0.717      0.500
 C4   C1 #15     P2     1    1   26    0     114.615      4.736      0.060      0.213      0.300
 P2   C1 #15     H1    26    1    5    0     105.811     -5.361      0.121     -0.568      0.350
 H1   C1 #15     P2     5    1   26    0     105.811     -5.361      0.003     -0.002      0.050
 O1   C1 #15     C4     6    1    1    0     110.742      2.609      0.026      0.070      0.417
 C4   C1 #15     O1     1    1    6    0     110.742      2.609      0.060      0.068      0.173
 O1   C1 #15     H1     6    1    5    0     106.952     -1.625      0.026     -0.046      0.436
 H1   C1 #15     O1     5    1    6    0     106.952     -1.625      0.003      0.000      0.013
 C4   C1 #15     H1     1    1    5    0     105.757     -4.792      0.060     -0.163      0.227
 H1   C1 #15     C4     5    1    1    0     105.757     -4.792      0.003     -0.002      0.070
 P2   C2 #16     O2    26    1    6    0     112.323     -6.110      0.121     -0.925      0.500
 O2   C2 #16     P2     6    1   26    0     112.323     -6.110      0.026     -0.118      0.300
 P2   C2 #16     C5    26    1    1    0     114.615      4.736      0.121      0.717      0.500
 C5   C2 #16     P2     1    1   26    0     114.615      4.736      0.060      0.212      0.300
 P2   C2 #16     H2    26    1    5    0     105.811     -5.361      0.121     -0.568      0.350
 H2   C2 #16     P2     5    1   26    0     105.811     -5.361      0.003     -0.002      0.050
 O2   C2 #16     C5     6    1    1    0     110.742      2.609      0.026      0.070      0.417
 C5   C2 #16     O2     1    1    6    0     110.742      2.609      0.060      0.067      0.173
 O2   C2 #16     H2     6    1    5    0     106.951     -1.626      0.026     -0.046      0.436
 H2   C2 #16     O2     5    1    6    0     106.951     -1.626      0.003      0.000      0.013
 C5   C2 #16     H2     1    1    5    0     105.758     -4.791      0.060     -0.163      0.227
 H2   C2 #16     C5     5    1    1    0     105.758     -4.791      0.003     -0.002      0.070
 P2   C3 #17     O3    26    1    6    0     112.323     -6.110      0.121     -0.925      0.500
 O3   C3 #17     P2     6    1   26    0     112.323     -6.110      0.026     -0.118      0.300
 P2   C3 #17     C6    26    1    1    0     114.615      4.736      0.121      0.717      0.500
 C6   C3 #17     P2     1    1   26    0     114.615      4.736      0.060      0.212      0.300
 P2   C3 #17     H3    26    1    5    0     105.810     -5.362      0.121     -0.568      0.350
 H3   C3 #17     P2     5    1   26    0     105.810     -5.362      0.003     -0.002      0.050
 O3   C3 #17     C6     6    1    1    0     110.742      2.609      0.026      0.070      0.417
 C6   C3 #17     O3     1    1    6    0     110.742      2.609      0.060      0.067      0.173
 O3   C3 #17     H3     6    1    5    0     106.952     -1.625      0.026     -0.046      0.436
 H3   C3 #17     O3     5    1    6    0     106.952     -1.625      0.003      0.000      0.013
 C6   C3 #17     H3     1    1    5    0     105.758     -4.791      0.060     -0.163      0.227
 H3   C3 #17     C6     5    1    1    0     105.758     -4.791      0.003     -0.002      0.070
 CL1  C4 #18     CL2   12    1   12    0     108.330     -2.092      0.028     -0.075      0.508
 CL2  C4 #18     CL1   12    1   12    0     108.330     -2.092      0.022     -0.058      0.508
 CL1  C4 #18     CL3   12    1   12    0     106.745     -3.677      0.028     -0.132      0.508
 CL3  C4 #18     CL1   12    1   12    0     106.745     -3.677      0.033     -0.153      0.508
 CL1  C4 #18     C1    12    1    1    0     111.286      2.607      0.028      0.071      0.386
 C1   C4 #18     CL1    1    1   12    0     111.286      2.607      0.060      0.069      0.176
 CL2  C4 #18     CL3   12    1   12    0     107.483     -2.939      0.022     -0.082      0.508
 CL3  C4 #18     CL2   12    1   12    0     107.483     -2.939      0.033     -0.123      0.508
 CL2  C4 #18     C1    12    1    1    0     112.915      4.236      0.022      0.090      0.386
 C1   C4 #18     CL2    1    1   12    0     112.915      4.236      0.060      0.111      0.176
 CL3  C4 #18     C1    12    1    1    0     109.824      1.145      0.033      0.036      0.386
 C1   C4 #18     CL3    1    1   12    0     109.824      1.145      0.060      0.030      0.176
 CL4  C5 #19     CL5   12    1   12    0     108.330     -2.092      0.028     -0.075      0.508
 CL5  C5 #19     CL4   12    1   12    0     108.330     -2.092      0.022     -0.058      0.508
 CL4  C5 #19     CL6   12    1   12    0     106.744     -3.678      0.028     -0.133      0.508
 CL6  C5 #19     CL4   12    1   12    0     106.744     -3.678      0.033     -0.153      0.508
 CL4  C5 #19     C2    12    1    1    0     111.286      2.607      0.028      0.071      0.386
 C2   C5 #19     CL4    1    1   12    0     111.286      2.607      0.060      0.069      0.176
 CL5  C5 #19     CL6   12    1   12    0     107.483     -2.939      0.022     -0.082      0.508
 CL6  C5 #19     CL5   12    1   12    0     107.483     -2.939      0.033     -0.123      0.508
 CL5  C5 #19     C2    12    1    1    0     112.914      4.235      0.022      0.090      0.386
 C2   C5 #19     CL5    1    1   12    0     112.914      4.235      0.060      0.111      0.176
 CL6  C5 #19     C2    12    1    1    0     109.825      1.146      0.033      0.036      0.386
 C2   C5 #19     CL6    1    1   12    0     109.825      1.146      0.060      0.030      0.176
 CL7  C6 #20     CL8   12    1   12    0     108.330     -2.092      0.022     -0.058      0.508
 CL8  C6 #20     CL7   12    1   12    0     108.330     -2.092      0.028     -0.075      0.508
 CL7  C6 #20     CL9   12    1   12    0     107.483     -2.939      0.022     -0.082      0.508
 CL9  C6 #20     CL7   12    1   12    0     107.483     -2.939      0.033     -0.123      0.508
 CL7  C6 #20     C3    12    1    1    0     112.915      4.236      0.022      0.090      0.386
 C3   C6 #20     CL7    1    1   12    0     112.915      4.236      0.060      0.111      0.176
 CL8  C6 #20     CL9   12    1   12    0     106.744     -3.678      0.028     -0.133      0.508
 CL9  C6 #20     CL8   12    1   12    0     106.744     -3.678      0.033     -0.153      0.508
 CL8  C6 #20     C3    12    1    1    0     111.287      2.608      0.028      0.071      0.386
 C3   C6 #20     CL8    1    1   12    0     111.287      2.608      0.060      0.069      0.176
 CL9  C6 #20     C3    12    1    1    0     109.825      1.146      0.033      0.036      0.386
 C3   C6 #20     CL9    1    1   12    0     109.825      1.146      0.060      0.030      0.176

     TOTAL STRETCH-BEND STRAIN ENERGY =    -6.0862


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   P1   O2   O3 #14         6 26  6  6       -74.826       0.000      0.000
 O1   P1   O3   O2 #13         6 26  6  6        74.826       0.000      0.000
 O2   P1   O3   O1 #12         6 26  6  6       -74.826       0.000      0.000
 C1   P2   C2   C3 #17         1 26  1  1        88.246       0.000      0.000
 C1   P2   C3   C2 #16         1 26  1  1       -88.246       0.000      0.000
 C2   P2   C3   C1 #15         1 26  1  1        88.246       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #18     C1 #15     P2       12   1   1  26     0     -58.233     0.001   0.000   0.000   0.300
 CL1  C4 #18     C1 #15     O1       12   1   1   6     0     173.432     0.009   0.000   0.000   0.300
 CL1  C4 #18     C1 #15     H1       12   1   1   5     0      57.913     0.088   0.678  -0.602   0.398
 CL2  C4 #18     C1 #15     P2       12   1   1  26     0      63.847     0.003   0.000   0.000   0.300
 CL2  C4 #18     C1 #15     O1       12   1   1   6     0     -64.487     0.004   0.000   0.000   0.300
 CL2  C4 #18     C1 #15     H1       12   1   1   5     0     179.994     0.000   0.678  -0.602   0.398
 CL3  C4 #18     C1 #15     P2       12   1   1  26     0    -176.212     0.003   0.000   0.000   0.300
 CL3  C4 #18     C1 #15     O1       12   1   1   6     0      55.453     0.004   0.000   0.000   0.300
 CL3  C4 #18     C1 #15     H1       12   1   1   5     0     -60.066     0.056   0.678  -0.602   0.398
 CL4  C5 #19     C2 #16     P2       12   1   1  26     0     -58.234     0.001   0.000   0.000   0.300
 CL4  C5 #19     C2 #16     O2       12   1   1   6     0     173.432     0.009   0.000   0.000   0.300
 CL4  C5 #19     C2 #16     H2       12   1   1   5     0      57.914     0.088   0.678  -0.602   0.398
 CL5  C5 #19     C2 #16     P2       12   1   1  26     0      63.848     0.003   0.000   0.000   0.300
 CL5  C5 #19     C2 #16     O2       12   1   1   6     0     -64.487     0.004   0.000   0.000   0.300
 CL5  C5 #19     C2 #16     H2       12   1   1   5     0     179.995     0.000   0.678  -0.602   0.398
 CL6  C5 #19     C2 #16     P2       12   1   1  26     0    -176.211     0.003   0.000   0.000   0.300
 CL6  C5 #19     C2 #16     O2       12   1   1   6     0      55.454     0.004   0.000   0.000   0.300
 CL6  C5 #19     C2 #16     H2       12   1   1   5     0     -60.064     0.056   0.678  -0.602   0.398
 CL7  C6 #20     C3 #17     P2       12   1   1  26     0      63.848     0.003   0.000   0.000   0.300
 CL7  C6 #20     C3 #17     O3       12   1   1   6     0     -64.486     0.004   0.000   0.000   0.300
 CL7  C6 #20     C3 #17     H3       12   1   1   5     0     179.995     0.000   0.678  -0.602   0.398
 CL8  C6 #20     C3 #17     P2       12   1   1  26     0     -58.233     0.001   0.000   0.000   0.300
 CL8  C6 #20     C3 #17     O3       12   1   1   6     0     173.433     0.009   0.000   0.000   0.300
 CL8  C6 #20     C3 #17     H3       12   1   1   5     0      57.913     0.088   0.678  -0.602   0.398
 CL9  C6 #20     C3 #17     P2       12   1   1  26     0    -176.211     0.003   0.000   0.000   0.300
 CL9  C6 #20     C3 #17     O3       12   1   1   6     0      55.454     0.004   0.000   0.000   0.300
 CL9  C6 #20     C3 #17     H3       12   1   1   5     0     -60.065     0.056   0.678  -0.602   0.398
 P1   O1 #12     C1 #15     P2       26   6   1  26     0      40.540     0.048   0.000   0.000   0.200
 P1   O1 #12     C1 #15     C4       26   6   1   1     0     170.106     0.013   0.000   0.000   0.200
 P1   O1 #12     C1 #15     H1       26   6   1   5     0     -75.123     0.030   0.000   0.000   0.200
 P1   O2 #13     C2 #16     P2       26   6   1  26     0      40.540     0.048   0.000   0.000   0.200
 P1   O2 #13     C2 #16     C5       26   6   1   1     0     170.106     0.013   0.000   0.000   0.200
 P1   O2 #13     C2 #16     H2       26   6   1   5     0     -75.122     0.030   0.000   0.000   0.200
 P1   O3 #14     C3 #17     P2       26   6   1  26     0      40.540     0.048   0.000   0.000   0.200
 P1   O3 #14     C3 #17     C6       26   6   1   1     0     170.105     0.013   0.000   0.000   0.200
 P1   O3 #14     C3 #17     H3       26   6   1   5     0     -75.122     0.030   0.000   0.000   0.200
 O1   P1 #10     O2 #13     C2        6  26   6   1     0      26.384     0.206   0.000   0.000   0.346
 O1   P1 #10     O3 #14     C3        6  26   6   1     0     -75.329     0.053   0.000   0.000   0.346
 O1   C1 #15     P2 #11     C2        6   1  26   1     0      25.367     0.279   0.000   0.000   0.450
 O1   C1 #15     P2 #11     C3        6   1  26   1     0     -65.887     0.011   0.000   0.000   0.450
 O2   P1 #10     O1 #12     C1        6  26   6   1     0     -75.328     0.053   0.000   0.000   0.346
 O2   P1 #10     O3 #14     C3        6  26   6   1     0      26.384     0.206   0.000   0.000   0.346
 O2   C2 #16     P2 #11     C1        6   1  26   1     0     -65.887     0.011   0.000   0.000   0.450
 O2   C2 #16     P2 #11     C3        6   1  26   1     0      25.367     0.279   0.000   0.000   0.450
 O3   P1 #10     O1 #12     C1        6  26   6   1     0      26.384     0.206   0.000   0.000   0.346
 O3   P1 #10     O2 #13     C2        6  26   6   1     0     -75.329     0.053   0.000   0.000   0.346
 O3   C3 #17     P2 #11     C1        6   1  26   1     0      25.367     0.279   0.000   0.000   0.450
 O3   C3 #17     P2 #11     C2        6   1  26   1     0     -65.887     0.011   0.000   0.000   0.450
 C1   P2 #11     C2 #16     C5        1  26   1   1     0     166.579     0.053   0.000   0.000   0.450
 C1   P2 #11     C2 #16     H2        1  26   1   5     0      50.463     0.027   0.000   0.000   0.450
 C1   P2 #11     C3 #17     C6        1  26   1   1     0    -102.167     0.359   0.000   0.000   0.450
 C1   P2 #11     C3 #17     H3        1  26   1   5     0     141.716     0.320   0.000   0.000   0.450
 C2   P2 #11     C1 #15     C4        1  26   1   1     0    -102.167     0.359   0.000   0.000   0.450
 C2   P2 #11     C1 #15     H1        1  26   1   5     0     141.717     0.320   0.000   0.000   0.450
 C2   P2 #11     C3 #17     C6        1  26   1   1     0     166.579     0.053   0.000   0.000   0.450
 C2   P2 #11     C3 #17     H3        1  26   1   5     0      50.463     0.027   0.000   0.000   0.450
 C3   P2 #11     C1 #15     C4        1  26   1   1     0     166.579     0.053   0.000   0.000   0.450
 C3   P2 #11     C1 #15     H1        1  26   1   5     0      50.464     0.027   0.000   0.000   0.450
 C3   P2 #11     C2 #16     C5        1  26   1   1     0    -102.167     0.359   0.000   0.000   0.450
 C3   P2 #11     C2 #16     H2        1  26   1   5     0     141.716     0.320   0.000   0.000   0.450

   TOTAL TORSION STRAIN ENERGY =     4.6967


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    47.264    29.424    80.193   -50.769    17.336     0.504

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL4 #4     CL2 #2      4.453   -0.224    0.091   -0.315    6.201  4.089  0.276 
 CL7 #7     CL1 #1      4.453   -0.224    0.091   -0.315    6.201  4.089  0.276 
 CL8 #8     CL5 #5      4.453   -0.224    0.091   -0.315    6.201  4.089  0.276 
 P1 #10     CL1 #1      5.434   -0.104    0.014   -0.118   -5.321  4.363  0.251 
 P1 #10     CL2 #2      4.623   -0.225    0.119   -0.344   -6.244  4.363  0.251 
 P1 #10     CL3 #3      4.623   -0.225    0.119   -0.344   -6.244  4.363  0.251 
 P1 #10     CL4 #4      5.434   -0.104    0.014   -0.118   -5.321  4.363  0.251 
 P1 #10     CL5 #5      4.623   -0.225    0.119   -0.344   -6.244  4.363  0.251 
 P1 #10     CL6 #6      4.623   -0.225    0.119   -0.344   -6.244  4.363  0.251 
 P1 #10     CL7 #7      4.623   -0.225    0.119   -0.344   -6.244  4.363  0.251 
 P1 #10     CL8 #8      5.434   -0.104    0.014   -0.118   -5.321  4.363  0.251 
 P1 #10     CL9 #9      4.623   -0.225    0.119   -0.344   -6.244  4.363  0.251 
 P2 #11     CL1 #1      3.469    1.659    3.886   -2.226   10.277  4.363  0.251 
 P2 #11     CL2 #2      3.574    0.962    2.799   -1.837    9.979  4.363  0.251 
 P2 #11     CL3 #3      4.582   -0.231    0.133   -0.364    7.807  4.363  0.251 
 P2 #11     CL4 #4      3.469    1.659    3.885   -2.226   10.277  4.363  0.251 
 P2 #11     CL5 #5      3.574    0.962    2.799   -1.837    9.979  4.363  0.251 
 P2 #11     CL6 #6      4.582   -0.231    0.133   -0.364    7.807  4.363  0.251 
 P2 #11     CL7 #7      3.574    0.962    2.799   -1.837    9.979  4.363  0.251 
 P2 #11     CL8 #8      3.469    1.659    3.885   -2.226   10.277  4.363  0.251 
 P2 #11     CL9 #9      4.582   -0.231    0.133   -0.364    7.807  4.363  0.251 
 P2 #11     P1 #10      3.207    8.995   14.127   -5.132  -11.600  4.573  0.260 
 O1 #12     CL1 #1      4.075   -0.120    0.067   -0.187    6.670  3.866  0.132 
 O1 #12     CL2 #2      3.217    0.360    1.231   -0.871    8.423  3.866  0.132 
 O1 #12     CL3 #3      3.058    0.949    2.156   -1.207    8.855  3.866  0.132 
 O1 #12     CL7 #7      4.497   -0.079    0.018   -0.098    8.070  3.866  0.132 
 O2 #13     CL2 #2      4.497   -0.079    0.018   -0.098    8.070  3.866  0.132 
 O2 #13     CL4 #4      4.076   -0.120    0.067   -0.187    6.670  3.866  0.132 
 O2 #13     CL5 #5      3.217    0.360    1.231   -0.871    8.423  3.866  0.132 
 O2 #13     CL6 #6      3.058    0.949    2.156   -1.207    8.855  3.866  0.132 
 O3 #14     CL5 #5      4.497   -0.079    0.018   -0.098    8.070  3.866  0.132 
 O3 #14     CL7 #7      3.217    0.360    1.231   -0.871    8.423  3.866  0.132 
 O3 #14     CL8 #8      4.076   -0.120    0.067   -0.187    6.670  3.866  0.132 
 O3 #14     CL9 #9      3.058    0.949    2.156   -1.207    8.855  3.866  0.132 
 C1 #15     CL4 #4      4.876   -0.065    0.011   -0.076   -8.737  4.017  0.136 
 C1 #15     CL7 #7      3.612   -0.033    0.510   -0.543  -11.751  4.017  0.136 
 C1 #15     CL8 #8      4.839   -0.068    0.012   -0.080   -8.803  4.017  0.136 
 C1 #15     O2 #13      3.148    0.171    0.610   -0.439  -13.258  3.771  0.068 
 C1 #15     O3 #14      2.708    1.802    2.956   -1.154  -15.374  3.771  0.068 
 C2 #16     CL1 #1      4.839   -0.068    0.012   -0.080   -8.803  4.017  0.136 
 C2 #16     CL2 #2      3.612   -0.033    0.510   -0.543  -11.751  4.017  0.136 
 C2 #16     CL8 #8      4.876   -0.065    0.011   -0.076   -8.737  4.017  0.136 
 C2 #16     O1 #12      2.708    1.802    2.956   -1.154  -15.374  3.771  0.068 
 C2 #16     O3 #14      3.148    0.171    0.610   -0.439  -13.258  3.771  0.068 
 C3 #17     CL1 #1      4.876   -0.065    0.011   -0.076   -8.737  4.017  0.136 
 C3 #17     CL4 #4      4.839   -0.068    0.012   -0.080   -8.803  4.017  0.136 
 C3 #17     CL5 #5      3.612   -0.033    0.510   -0.543  -11.751  4.017  0.136 
 C3 #17     O1 #12      3.149    0.171    0.610   -0.439  -13.258  3.771  0.068 
 C3 #17     O2 #13      2.708    1.802    2.956   -1.154  -15.374  3.771  0.068 
 C4 #18     CL7 #7      4.624   -0.086    0.022   -0.108  -17.926  4.017  0.136 
 C4 #18     P1 #10      4.006   -0.085    0.300   -0.385   16.188  4.310  0.119 
 C4 #18     O3 #14      4.267   -0.047    0.014   -0.060  -25.496  3.771  0.068 
 C4 #18     C2 #16      3.742   -0.060    0.129   -0.189   25.537  3.938  0.068 
 C4 #18     C3 #17      4.270   -0.056    0.024   -0.080   22.413  3.938  0.068 
 C5 #19     CL2 #2      4.624   -0.086    0.022   -0.108  -17.926  4.017  0.136 
 C5 #19     P1 #10      4.006   -0.085    0.300   -0.385   16.188  4.310  0.119 
 C5 #19     O1 #12      4.267   -0.047    0.014   -0.060  -25.496  3.771  0.068 
 C5 #19     C1 #15      4.270   -0.056    0.024   -0.080   22.413  3.938  0.068 
 C5 #19     C3 #17      3.742   -0.060    0.129   -0.189   25.537  3.938  0.068 
 C6 #20     CL5 #5      4.624   -0.086    0.022   -0.108  -17.926  4.017  0.136 
 C6 #20     P1 #10      4.006   -0.085    0.300   -0.385   16.188  4.310  0.119 
 C6 #20     O2 #13      4.267   -0.047    0.014   -0.060  -25.496  3.771  0.068 
 C6 #20     C1 #15      3.742   -0.060    0.129   -0.189   25.537  3.938  0.068 
 C6 #20     C2 #16      4.270   -0.056    0.024   -0.080   22.413  3.938  0.068 
 H1 #21     CL1 #1      2.897    0.468    0.993   -0.525    0.000  3.713  0.053 
 H1 #21     CL2 #2      3.729   -0.052    0.050   -0.102    0.000  3.713  0.053 
 H1 #21     CL3 #3      2.889    0.488    1.022   -0.534    0.000  3.713  0.053 
 H1 #21     CL7 #7      2.754    0.944    1.671   -0.727    0.000  3.713  0.053 
 H1 #21     P1 #10      2.983    0.858    1.458   -0.600    0.000  4.087  0.039 
 H1 #21     O3 #14      2.560    0.383    0.767   -0.384    0.000  3.325  0.035 
 H1 #21     C2 #16      3.659   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H1 #21     C3 #17      2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H1 #21     C6 #20      3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H2 #22     CL2 #2      2.754    0.944    1.671   -0.727    0.000  3.713  0.053 
 H2 #22     CL4 #4      2.897    0.468    0.992   -0.525    0.000  3.713  0.053 
 H2 #22     CL5 #5      3.729   -0.052    0.050   -0.102    0.000  3.713  0.053 
 H2 #22     CL6 #6      2.889    0.488    1.022   -0.534    0.000  3.713  0.053 
 H2 #22     P1 #10      2.983    0.858    1.458   -0.600    0.000  4.087  0.039 
 H2 #22     O1 #12      2.560    0.383    0.767   -0.384    0.000  3.325  0.035 
 H2 #22     C1 #15      2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H2 #22     C3 #17      3.659   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H2 #22     C4 #18      3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H3 #23     CL5 #5      2.754    0.944    1.671   -0.727    0.000  3.713  0.053 
 H3 #23     CL7 #7      3.729   -0.052    0.050   -0.102    0.000  3.713  0.053 
 H3 #23     CL8 #8      2.897    0.468    0.992   -0.525    0.000  3.713  0.053 
 H3 #23     CL9 #9      2.889    0.488    1.022   -0.534    0.000  3.713  0.053 
 H3 #23     P1 #10      2.983    0.858    1.458   -0.600    0.000  4.087  0.039 
 H3 #23     O2 #13      2.560    0.383    0.767   -0.384    0.000  3.325  0.035 
 H3 #23     C1 #15      3.659   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H3 #23     C2 #16      2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H3 #23     C5 #19      3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FINPEX

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         6    N1 #4        34
 C1 #5        20    C2 #6        20    C3 #7        20    C4 #8        20
 C5 #9         3    C6 #10        1    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18       21    H9 #19       36    H10 #20      36
 H11 #21      36    H12 #22      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   O2 #2       O=CO   O3 #3       OR     N1 #4       NR+ 
 C1 #5       CR4R   C2 #6       CR4R   C3 #7       CR4R   C4 #8       CR4R
 C5 #9       COO    C6 #10      CR     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HOR    H9 #19      HNR+   H10 #20     HNR+
 H11 #21     HNR+   H12 #22     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.650    O2 #2     -0.570    O3 #3     -0.680    N1 #4     -0.822
 C1 #5      0.525    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.667    C6 #10     0.280    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.400    H9 #19     0.450    H10 #20    0.450
 H11 #21    0.450    H12 #22    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      1.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H9 #19     0.000    H10 #20    0.000
 H11 #21    0.000    H12 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.60801
 
 Bond Stretching          1.89080
 Angle Bending            2.95812
 Out-of-Plane Bending     0.01997
 Stretch-Bend            -0.19720
 Bond Torsion
     Rotatable Bonds      2.28053
     Ring Bonds           6.07831
     Total Torsion        8.35884
 Nonbonded
     vdW Repulsion       30.10848
     vdW Attraction     -18.16360
     Net vdW             11.94488
 Electrostatic          -23.36741
 
     RMS gradient =  3.64E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C5 #9          6    3     0      1.350    1.355   -0.005     0.009     5.801
 O1 #1      H12 #22        6   24     0      0.985    0.981    0.004     0.008     7.403
 O2 #2      C5 #9          7    3     0      1.227    1.222    0.005     0.027    12.950
 O3 #3      C6 #10         6    1     0      1.434    1.418    0.016     0.087     5.047
 O3 #3      H8 #18         6   21     0      0.984    0.972    0.012     0.075     7.794
 N1 #4      C1 #5         34   20     0      1.494    1.460    0.034     0.333     4.171
 N1 #4      H9 #19        34   36     0      1.026    1.028   -0.002     0.002     6.163
 N1 #4      H10 #20       34   36     0      1.029    1.028    0.001     0.000     6.163
 N1 #4      H11 #21       34   36     0      1.042    1.028    0.014     0.082     6.163
 C1 #5      C2 #6         20   20     0      1.552    1.526    0.026     0.169     3.663
 C1 #5      C4 #8         20   20     0      1.551    1.526    0.025     0.159     3.663
 C1 #5      C5 #9         20    3     0      1.576    1.530    0.046     0.465     3.298
 C2 #6      C3 #7         20   20     0      1.550    1.526    0.024     0.139     3.663
 C2 #6      H1 #11        20    5     0      1.097    1.093    0.004     0.006     4.852
 C2 #6      H2 #12        20    5     0      1.095    1.093    0.002     0.001     4.852
 C3 #7      C4 #8         20   20     0      1.551    1.526    0.025     0.151     3.663
 C3 #7      C6 #10        20    1     0      1.526    1.504    0.022     0.160     4.650
 C3 #7      H3 #13        20    5     0      1.098    1.093    0.005     0.010     4.852
 C4 #8      H4 #14        20    5     0      1.096    1.093    0.003     0.004     4.852
 C4 #8      H5 #15        20    5     0      1.095    1.093    0.002     0.001     4.852
 C6 #10     H6 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #10     H7 #17         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8908


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C5   O1 #1      H12    3    6   24    0     106.628    111.948     -5.320      0.375      0.583
 C6   O3 #3      H8     1    6   21    0     104.341    106.503     -2.162      0.082      0.793
 C1   N1 #4      H9    20   34   36    0     112.355    112.526     -0.171      0.000      0.665
 C1   N1 #4      H10   20   34   36    0     111.301    112.526     -1.225      0.022      0.665
 C1   N1 #4      H11   20   34   36    0     110.242    112.526     -2.284      0.077      0.665
 H9   N1 #4      H10   36   34   36    0     107.087    107.787     -0.700      0.006      0.578
 H9   N1 #4      H11   36   34   36    0     107.480    107.787     -0.307      0.001      0.578
 H10  N1 #4      H11   36   34   36    0     108.187    107.787      0.400      0.002      0.578
 N1   C1 #5      C2    34   20   20    0     111.617    111.143      0.474      0.005      1.069
 N1   C1 #5      C4    34   20   20    0     111.529    111.143      0.386      0.003      1.069
 N1   C1 #5      C5    34   20    3    0     107.666    107.667     -0.001      0.000      1.137
 C2   C1 #5      C4    20   20   20    4      88.047     90.294     -2.247      0.129      1.149
 C2   C1 #5      C5    20   20    3    0     116.980    118.273     -1.293      0.031      0.849
 C4   C1 #5      C5    20   20    3    0     120.005    118.273      1.732      0.055      0.849
 C1   C2 #6      C3    20   20   20    4      89.141     90.294     -1.153      0.034      1.149
 C1   C2 #6      H1    20   20    5    0     113.607    113.940     -0.333      0.001      0.564
 C1   C2 #6      H2    20   20    5    0     116.383    113.940      2.443      0.073      0.564
 C3   C2 #6      H1    20   20    5    0     113.182    113.940     -0.758      0.007      0.564
 C3   C2 #6      H2    20   20    5    0     115.959    113.940      2.019      0.050      0.564
 H1   C2 #6      H2     5   20    5    0     107.872    109.107     -1.235      0.015      0.439
 C2   C3 #7      C4    20   20   20    4      88.158     90.294     -2.136      0.117      1.149
 C2   C3 #7      C6    20   20    1    0     117.090    113.313      3.777      0.153      0.502
 C2   C3 #7      H3    20   20    5    0     112.261    113.940     -1.679      0.035      0.564
 C4   C3 #7      C6    20   20    1    0     117.325    113.313      4.012      0.172      0.502
 C4   C3 #7      H3    20   20    5    0     112.209    113.940     -1.731      0.037      0.564
 C6   C3 #7      H3     1   20    5    0     108.686    114.057     -5.371      0.274      0.417
 C1   C4 #8      C3    20   20   20    4      89.133     90.294     -1.161      0.034      1.149
 C1   C4 #8      H4    20   20    5    0     114.458    113.940      0.518      0.003      0.564
 C1   C4 #8      H5    20   20    5    0     116.239    113.940      2.299      0.064      0.564
 C3   C4 #8      H4    20   20    5    0     112.903    113.940     -1.037      0.013      0.564
 C3   C4 #8      H5    20   20    5    0     115.757    113.940      1.817      0.040      0.564
 H4   C4 #8      H5     5   20    5    0     107.702    109.107     -1.405      0.019      0.439
 O1   C5 #9      O2     6    3    7    0     119.827    124.425     -4.598      0.553      1.155
 O1   C5 #9      C1     6    3   20    0     115.099    113.581      1.518      0.059      1.182
 O2   C5 #9      C1     7    3   20    0     125.053    129.492     -4.439      0.318      0.713
 O3   C6 #10     C3     6    1   20    0     109.970    108.202      1.768      0.087      1.293
 O3   C6 #10     H6     6    1    5    0     108.416    108.577     -0.161      0.000      0.781
 O3   C6 #10     H7     6    1    5    0     108.344    108.577     -0.233      0.001      0.781
 C3   C6 #10     H6    20    1    5    0     110.575    111.000     -0.425      0.003      0.706
 C3   C6 #10     H7    20    1    5    0     110.517    111.000     -0.483      0.004      0.706
 H6   C6 #10     H7     5    1    5    0     108.958    108.836      0.122      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.9581


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C5   O1 #1      H12    3    6   24    0     106.628     -5.320     -0.005      0.013      0.215
 H12  O1 #1      C5    24    6    3    0     106.628     -5.320      0.004     -0.003      0.064
 C6   O3 #3      H8     1    6   21    0     104.341     -2.162      0.016     -0.022      0.256
 H8   O3 #3      C6    21    6    1    0     104.341     -2.162      0.012     -0.009      0.143
 C1   N1 #4      H9    20   34   36    0     112.355     -0.171      0.034     -0.004      0.300
 H9   N1 #4      C1    36   34   20    0     112.355     -0.171     -0.002      0.000      0.100
 C1   N1 #4      H10   20   34   36    0     111.301     -1.225      0.034     -0.032      0.300
 H10  N1 #4      C1    36   34   20    0     111.301     -1.225      0.001      0.000      0.100
 C1   N1 #4      H11   20   34   36    0     110.242     -2.284      0.034     -0.059      0.300
 H11  N1 #4      C1    36   34   20    0     110.242     -2.284      0.014     -0.008      0.100
 H9   N1 #4      H10   36   34   36    0     107.087     -0.700     -0.002      0.000      0.087
 H10  N1 #4      H9    36   34   36    0     107.087     -0.700      0.001      0.000      0.087
 H9   N1 #4      H11   36   34   36    0     107.480     -0.307     -0.002      0.000      0.087
 H11  N1 #4      H9    36   34   36    0     107.480     -0.307      0.014     -0.001      0.087
 H10  N1 #4      H11   36   34   36    0     108.187      0.400      0.001      0.000      0.087
 H11  N1 #4      H10   36   34   36    0     108.187      0.400      0.014      0.001      0.087
 N1   C1 #5      C2    34   20   20    0     111.617      0.474      0.034      0.012      0.300
 C2   C1 #5      N1    20   20   34    0     111.617      0.474      0.026      0.009      0.300
 N1   C1 #5      C4    34   20   20    0     111.529      0.386      0.034      0.010      0.300
 C4   C1 #5      N1    20   20   34    0     111.529      0.386      0.025      0.007      0.300
 N1   C1 #5      C5    34   20    3    0     107.666     -0.001      0.034      0.000      0.300
 C5   C1 #5      N1     3   20   34    0     107.666     -0.001      0.046      0.000      0.300
 C2   C1 #5      C4    20   20   20    4      88.047     -2.247      0.026     -0.042      0.283
 C4   C1 #5      C2    20   20   20    4      88.047     -2.247      0.025     -0.040      0.283
 C2   C1 #5      C5    20   20    3    0     116.980     -1.293      0.026     -0.025      0.300
 C5   C1 #5      C2     3   20   20    0     116.980     -1.293      0.046     -0.045      0.300
 C4   C1 #5      C5    20   20    3    0     120.005      1.732      0.025      0.033      0.300
 C5   C1 #5      C4     3   20   20    0     120.005      1.732      0.046      0.060      0.300
 C1   C2 #6      C3    20   20   20    4      89.141     -1.153      0.026     -0.021      0.283
 C3   C2 #6      C1    20   20   20    4      89.141     -1.153      0.024     -0.019      0.283
 C1   C2 #6      H1    20   20    5    0     113.607     -0.333      0.026     -0.002      0.079
 H1   C2 #6      C1     5   20   20    0     113.607     -0.333      0.004      0.000      0.101
 C1   C2 #6      H2    20   20    5    0     116.383      2.443      0.026      0.013      0.079
 H2   C2 #6      C1     5   20   20    0     116.383      2.443      0.002      0.001      0.101
 C3   C2 #6      H1    20   20    5    0     113.182     -0.758      0.024     -0.004      0.079
 H1   C2 #6      C3     5   20   20    0     113.182     -0.758      0.004     -0.001      0.101
 C3   C2 #6      H2    20   20    5    0     115.959      2.019      0.024      0.009      0.079
 H2   C2 #6      C3     5   20   20    0     115.959      2.019      0.002      0.001      0.101
 H1   C2 #6      H2     5   20    5    0     107.872     -1.235      0.004     -0.002      0.182
 H2   C2 #6      H1     5   20    5    0     107.872     -1.235      0.002     -0.001      0.182
 C2   C3 #7      C4    20   20   20    4      88.158     -2.136      0.024     -0.036      0.283
 C4   C3 #7      C2    20   20   20    4      88.158     -2.136      0.025     -0.037      0.283
 C2   C3 #7      C6    20   20    1    0     117.090      3.777      0.024      0.001      0.004
 C6   C3 #7      C2     1   20   20    0     117.090      3.777      0.022      0.038      0.179
 C2   C3 #7      H3    20   20    5    0     112.261     -1.679      0.024     -0.008      0.079
 H3   C3 #7      C2     5   20   20    0     112.261     -1.679      0.005     -0.002      0.101
 C4   C3 #7      C6    20   20    1    0     117.325      4.012      0.025      0.001      0.004
 C6   C3 #7      C4     1   20   20    0     117.325      4.012      0.022      0.040      0.179
 C4   C3 #7      H3    20   20    5    0     112.209     -1.731      0.025     -0.008      0.079
 H3   C3 #7      C4     5   20   20    0     112.209     -1.731      0.005     -0.002      0.101
 C6   C3 #7      H3     1   20    5    0     108.686     -5.371      0.022     -0.088      0.290
 H3   C3 #7      C6     5   20    1    0     108.686     -5.371      0.005     -0.007      0.098
 C1   C4 #8      C3    20   20   20    4      89.133     -1.161      0.025     -0.021      0.283
 C3   C4 #8      C1    20   20   20    4      89.133     -1.161      0.025     -0.020      0.283
 C1   C4 #8      H4    20   20    5    0     114.458      0.518      0.025      0.003      0.079
 H4   C4 #8      C1     5   20   20    0     114.458      0.518      0.003      0.000      0.101
 C1   C4 #8      H5    20   20    5    0     116.239      2.299      0.025      0.011      0.079
 H5   C4 #8      C1     5   20   20    0     116.239      2.299      0.002      0.001      0.101
 C3   C4 #8      H4    20   20    5    0     112.903     -1.037      0.025     -0.005      0.079
 H4   C4 #8      C3     5   20   20    0     112.903     -1.037      0.003     -0.001      0.101
 C3   C4 #8      H5    20   20    5    0     115.757      1.817      0.025      0.009      0.079
 H5   C4 #8      C3     5   20   20    0     115.757      1.817      0.002      0.001      0.101
 H4   C4 #8      H5     5   20    5    0     107.702     -1.405      0.003     -0.002      0.182
 H5   C4 #8      H4     5   20    5    0     107.702     -1.405      0.002     -0.001      0.182
 O1   C5 #9      O2     6    3    7    0     119.827     -4.598     -0.005      0.026      0.494
 O2   C5 #9      O1     7    3    6    0     119.827     -4.598      0.005     -0.036      0.578
 O1   C5 #9      C1     6    3   20    0     115.099      1.518     -0.005     -0.005      0.300
 C1   C5 #9      O1    20    3    6    0     115.099      1.518      0.046      0.053      0.300
 O2   C5 #9      C1     7    3   20    0     125.053     -4.439      0.005     -0.052      0.865
 C1   C5 #9      O2    20    3    7    0     125.053     -4.439      0.046      0.094     -0.181
 O3   C6 #10     C3     6    1   20    0     109.970      1.768      0.016      0.021      0.300
 C3   C6 #10     O3    20    1    6    0     109.970      1.768      0.022      0.030      0.300
 O3   C6 #10     H6     6    1    5    0     108.416     -0.161      0.016     -0.003      0.436
 H6   C6 #10     O3     5    1    6    0     108.416     -0.161      0.001      0.000      0.013
 O3   C6 #10     H7     6    1    5    0     108.344     -0.233      0.016     -0.004      0.436
 H7   C6 #10     O3     5    1    6    0     108.344     -0.233      0.002      0.000      0.013
 C3   C6 #10     H6    20    1    5    0     110.575     -0.425      0.022     -0.008      0.327
 H6   C6 #10     C3     5    1   20    0     110.575     -0.425      0.001      0.000      0.069
 C3   C6 #10     H7    20    1    5    0     110.517     -0.483      0.022     -0.009      0.327
 H7   C6 #10     C3     5    1   20    0     110.517     -0.483      0.002      0.000      0.069
 H6   C6 #10     H7     5    1    5    0     108.958      0.122      0.001      0.000      0.115
 H7   C6 #10     H6     5    1    5    0     108.958      0.122      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1972


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C5   O2   C1 #5          6  3  7 20        -1.458       0.007      0.141
 O1   C5   C1   O2 #2          6  3 20  7         1.396       0.006      0.141
 O2   C5   C1   O1 #1          7  3 20  6        -1.545       0.007      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0200


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C5 #9      C1 #5      N1        6   3  20  34     0    -153.741    -0.121   0.000   0.000  -0.300
 O1   C5 #9      C1 #5      C2        6   3  20  20     0      79.676    -0.073   0.000   0.000  -0.300
 O1   C5 #9      C1 #5      C4        6   3  20  20     0     -24.790    -0.190   0.000   0.000  -0.300
 O2   C5 #9      O1 #1      H12       7   3   6  24     0       1.817     1.610   1.662   6.152  -0.058
 O2   C5 #9      C1 #5      N1        7   3  20  34     0      24.553     0.325   0.000   0.400   0.400
 O2   C5 #9      C1 #5      C2        7   3  20  20     0    -102.030     0.000   0.000   0.000   0.000
 O2   C5 #9      C1 #5      C4        7   3  20  20     0     153.504     0.000   0.000   0.000   0.000
 O3   C6 #10     C3 #7      C2        6   1  20  20     0      50.736     0.020   0.000   0.000   0.350
 O3   C6 #10     C3 #7      C4        6   1  20  20     0     -52.188     0.014   0.000   0.000   0.350
 O3   C6 #10     C3 #7      H3        6   1  20   5     0     179.211     0.000   0.000   0.000   0.350
 N1   C1 #5      C2 #6      C3       34  20  20  20     0      94.782     0.125   0.000   0.000   0.200
 N1   C1 #5      C2 #6      H1       34  20  20   5     0    -150.187     0.099   0.000   0.000   0.200
 N1   C1 #5      C2 #6      H2       34  20  20   5     0     -23.985     0.131   0.000   0.000   0.200
 N1   C1 #5      C4 #8      C3       34  20  20  20     0     -94.879     0.125   0.000   0.000   0.200
 N1   C1 #5      C4 #8      H4       34  20  20   5     0     150.242     0.099   0.000   0.000   0.200
 N1   C1 #5      C4 #8      H5       34  20  20   5     0      23.615     0.133   0.000   0.000   0.200
 C1   C2 #6      C3 #7      C4       20  20  20  20     4      17.647     0.000   0.000   0.000   0.000
 C1   C2 #6      C3 #7      C6       20  20  20   1     0    -102.315     0.026  -0.063  -0.064   0.140
 C1   C2 #6      C3 #7      H3       20  20  20   5     0     130.943     0.273  -0.057   0.000   0.307
 C1   C4 #8      C3 #7      C2       20  20  20  20     4     -17.657     0.000   0.000   0.000   0.000
 C1   C4 #8      C3 #7      C6       20  20  20   1     0     102.094     0.025  -0.063  -0.064   0.140
 C1   C4 #8      C3 #7      H3       20  20  20   5     0    -131.002     0.272  -0.057   0.000   0.307
 C1   C5 #9      O1 #1      H12      20   3   6  24     0    -179.793     0.000   0.000   5.500   0.000
 C2   C1 #5      N1 #4      H9       20  20  34  36     0    -164.948     0.029   0.000   0.000   0.198
 C2   C1 #5      N1 #4      H10      20  20  34  36     0      74.963     0.029   0.000   0.000   0.198
 C2   C1 #5      N1 #4      H11      20  20  34  36     0     -45.092     0.029   0.000   0.000   0.198
 C2   C1 #5      C4 #8      C3       20  20  20  20     4      17.629     0.000   0.000   0.000   0.000
 C2   C1 #5      C4 #8      H4       20  20  20   5     0     -97.250     0.185  -0.057   0.000   0.307
 C2   C1 #5      C4 #8      H5       20  20  20   5     0     136.123     0.248  -0.057   0.000   0.307
 C2   C3 #7      C4 #8      H4       20  20  20   5     0      98.646     0.196  -0.057   0.000   0.307
 C2   C3 #7      C4 #8      H5       20  20  20   5     0    -136.581     0.245  -0.057   0.000   0.307
 C2   C3 #7      C6 #10     H6       20  20   1   5     0     170.434     0.022   0.000   0.000   0.361
 C2   C3 #7      C6 #10     H7       20  20   1   5     0     -68.836     0.019   0.000   0.000   0.361
 C3   C2 #6      C1 #5      C4       20  20  20  20     4     -17.641     0.000   0.000   0.000   0.000
 C3   C2 #6      C1 #5      C5       20  20  20   3     0    -140.605     0.000   0.000   0.000   0.000
 C3   C4 #8      C1 #5      C5       20  20  20   3     0     137.927     0.000   0.000   0.000   0.000
 C3   C6 #10     O3 #3      H8       20   1   6  21     0    -179.633     0.000   0.000   0.000   0.200
 C4   C1 #5      N1 #4      H9       20  20  34  36     0     -68.234     0.009   0.000   0.000   0.198
 C4   C1 #5      N1 #4      H10      20  20  34  36     0     171.677     0.009   0.000   0.000   0.198
 C4   C1 #5      N1 #4      H11      20  20  34  36     0      51.622     0.009   0.000   0.000   0.198
 C4   C1 #5      C2 #6      H1       20  20  20   5     0      97.390     0.187  -0.057   0.000   0.307
 C4   C1 #5      C2 #6      H2       20  20  20   5     0    -136.408     0.246  -0.057   0.000   0.307
 C4   C3 #7      C2 #6      H1       20  20  20   5     0     -97.774     0.190  -0.057   0.000   0.307
 C4   C3 #7      C2 #6      H2       20  20  20   5     0     136.791     0.244  -0.057   0.000   0.307
 C4   C3 #7      C6 #10     H6       20  20   1   5     0      67.510     0.014   0.000   0.000   0.361
 C4   C3 #7      C6 #10     H7       20  20   1   5     0    -171.760     0.017   0.000   0.000   0.361
 C5   C1 #5      N1 #4      H9        3  20  34  36     0      65.382     0.004   0.000   0.000   0.198
 C5   C1 #5      N1 #4      H10       3  20  34  36     0     -54.707     0.004   0.000   0.000   0.198
 C5   C1 #5      N1 #4      H11       3  20  34  36     0    -174.762     0.004   0.000   0.000   0.198
 C5   C1 #5      C2 #6      H1        3  20  20   5     0     -25.574     0.051   0.000   0.000   0.083
 C5   C1 #5      C2 #6      H2        3  20  20   5     0     100.628     0.063   0.000   0.000   0.083
 C5   C1 #5      C4 #8      H4        3  20  20   5     0      23.048     0.056   0.000   0.000   0.083
 C5   C1 #5      C4 #8      H5        3  20  20   5     0    -103.579     0.069   0.000   0.000   0.083
 C6   C3 #7      C2 #6      H1        1  20  20   5     0     142.264     0.279   0.067   0.081   0.347
 C6   C3 #7      C2 #6      H2        1  20  20   5     0      16.828     0.356   0.067   0.081   0.347
 C6   C3 #7      C4 #8      H4        1  20  20   5     0    -141.602     0.286   0.067   0.081   0.347
 C6   C3 #7      C4 #8      H5        1  20  20   5     0     -16.829     0.356   0.067   0.081   0.347
 H1   C2 #6      C3 #7      H3        5  20  20   5     0      15.522     0.358   0.000   0.000   0.424
 H2   C2 #6      C3 #7      H3        5  20  20   5     0    -109.914     0.395   0.000   0.000   0.424
 H3   C3 #7      C4 #8      H4        5  20  20   5     0     -14.699     0.364   0.000   0.000   0.424
 H3   C3 #7      C4 #8      H5        5  20  20   5     0     110.075     0.396   0.000   0.000   0.424
 H3   C3 #7      C6 #10     H6        5  20   1   5     0     -61.091     0.000   0.000   0.000   0.344
 H3   C3 #7      C6 #10     H7        5  20   1   5     0      59.639     0.000   0.000   0.000   0.344
 H6   C6 #10     O3 #3      H8        5   1   6  21     0      59.364     0.246   0.596  -0.276   0.346
 H7   C6 #10     O3 #3      H8        5   1   6  21     0     -58.745     0.251   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     8.3588


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.142    11.945    30.108   -18.164   -23.367     2.281

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      O1 #1       3.663   -0.070    0.093   -0.163   35.835  3.742  0.071 
 N1 #4      O2 #2       2.813    0.964    1.814   -0.850   40.757  3.717  0.070 
 N1 #4      O3 #3       2.561    3.187    4.829   -1.642   71.082  3.742  0.071 
 C1 #5      O3 #3       3.063    0.306    0.829   -0.524  -38.078  3.771  0.068 
 C2 #6      O1 #1       3.308    0.025    0.343   -0.319    0.000  3.771  0.068 
 C2 #6      O2 #2       3.523   -0.054    0.144   -0.199    0.000  3.747  0.067 
 C2 #6      O3 #3       2.962    0.546    1.196   -0.650    0.000  3.771  0.068 
 C3 #7      O1 #1       3.962   -0.062    0.036   -0.098    0.000  3.771  0.068 
 C3 #7      N1 #4       3.002    0.801    1.580   -0.779    0.000  3.914  0.070 
 C4 #8      O1 #1       2.979    0.499    1.126   -0.627    0.000  3.771  0.068 
 C4 #8      O2 #2       3.818   -0.065    0.052   -0.118    0.000  3.747  0.067 
 C4 #8      O3 #3       2.980    0.496    1.122   -0.626    0.000  3.771  0.068 
 C5 #9      C3 #7       3.574   -0.020    0.245   -0.265    0.000  3.961  0.068 
 C6 #10     N1 #4       3.340    0.096    0.488   -0.392  -22.543  3.914  0.070 
 C6 #10     C1 #5       3.176    0.348    0.896   -0.547   11.348  3.938  0.068 
 H1 #11     O1 #1       3.082   -0.024    0.092   -0.116    0.000  3.325  0.035 
 H1 #11     N1 #4       3.439   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H1 #11     C4 #8       2.752    0.336    0.656   -0.320    0.000  3.599  0.028 
 H1 #11     C5 #9       2.786    0.316    0.623   -0.307    0.000  3.633  0.027 
 H1 #11     C6 #10      3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H2 #12     O3 #3       2.844    0.045    0.240   -0.195    0.000  3.325  0.035 
 H2 #12     N1 #4       2.666    0.478    0.868   -0.389    0.000  3.563  0.030 
 H2 #12     C4 #8       3.084    0.034    0.187   -0.153    0.000  3.599  0.028 
 H2 #12     C5 #9       3.320   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H2 #12     C6 #10      2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H3 #13     O3 #3       3.363   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H3 #13     C1 #5       3.046    0.049    0.215   -0.166    0.000  3.599  0.028 
 H3 #13     H1 #11      2.413    0.097    0.263   -0.166    0.000  2.970  0.022 
 H3 #13     H2 #12      2.943   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H4 #14     O1 #1       2.597    0.309    0.659   -0.350    0.000  3.325  0.035 
 H4 #14     N1 #4       3.444   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H4 #14     C2 #6       2.757    0.327    0.642   -0.315    0.000  3.599  0.028 
 H4 #14     C5 #9       2.856    0.218    0.480   -0.262    0.000  3.633  0.027 
 H4 #14     C6 #10      3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H4 #14     H1 #11      2.961   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H4 #14     H3 #13      2.406    0.102    0.271   -0.169    0.000  2.970  0.022 
 H5 #15     O3 #3       2.872    0.031    0.214   -0.183    0.000  3.325  0.035 
 H5 #15     N1 #4       2.659    0.494    0.889   -0.395    0.000  3.563  0.030 
 H5 #15     C2 #6       3.082    0.035    0.189   -0.154    0.000  3.599  0.028 
 H5 #15     C5 #9       3.381   -0.020    0.068   -0.088    0.000  3.633  0.027 
 H5 #15     C6 #10      2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H5 #15     H3 #13      2.942   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H6 #16     C1 #5       3.892   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H6 #16     C2 #6       3.548   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H6 #16     C4 #8       2.957    0.101    0.302   -0.201    0.000  3.599  0.028 
 H6 #16     H3 #13      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H6 #16     H5 #15      2.800   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H7 #17     C2 #6       2.962    0.097    0.296   -0.199    0.000  3.599  0.028 
 H7 #17     C4 #8       3.552   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H7 #17     H2 #12      2.812   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H7 #17     H3 #13      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H8 #18     N1 #4       3.417   -0.032    0.018   -0.050  -31.493  3.252  0.035 
 H8 #18     C3 #7       3.246   -0.033    0.037   -0.070    0.000  3.276  0.033 
 H8 #18     H6 #16      2.252    0.109    0.279   -0.171    0.000  2.792  0.021 
 H8 #18     H7 #17      2.247    0.113    0.286   -0.173    0.000  2.792  0.021 
 H9 #19     C2 #6       3.415   -0.031    0.019   -0.050    0.000  3.276  0.033 
 H9 #19     C4 #8       2.826    0.031    0.203   -0.173    0.000  3.276  0.033 
 H9 #19     C5 #9       2.748    0.087    0.302   -0.215   26.715  3.299  0.033 
 H9 #19     H5 #15      2.638   -0.018    0.043   -0.061    0.000  2.792  0.021 
 H10 #20    O2 #2       2.567   -0.017    0.010   -0.028  -32.552  2.443  0.019 
 H10 #20    C2 #6       2.870    0.013    0.170   -0.156    0.000  3.276  0.033 
 H10 #20    C4 #8       3.418   -0.031    0.019   -0.050    0.000  3.276  0.033 
 H10 #20    C5 #9       2.649    0.182    0.454   -0.272   27.696  3.299  0.033 
 H10 #20    H2 #12      2.716   -0.021    0.030   -0.051    0.000  2.792  0.021 
 H11 #21    O3 #3       1.586    1.553    2.203   -0.650  -62.101  2.469  0.019 
 H11 #21    C2 #6       2.633    0.181    0.453   -0.273    0.000  3.276  0.033 
 H11 #21    C3 #7       2.763    0.064    0.264   -0.200    0.000  3.276  0.033 
 H11 #21    C4 #8       2.676    0.133    0.379   -0.246    0.000  3.276  0.033 
 H11 #21    C5 #9       3.403   -0.031    0.022   -0.053   21.650  3.299  0.033 
 H11 #21    C6 #10      2.624    0.192    0.471   -0.279   15.646  3.276  0.033 
 H11 #21    H2 #12      2.586   -0.014    0.055   -0.070    0.000  2.792  0.021 
 H11 #21    H5 #15      2.659   -0.019    0.039   -0.058    0.000  2.792  0.021 
 H11 #21    H8 #18      2.386   -0.011    0.068   -0.078   24.537  2.614  0.022 
 H12 #22    O2 #2       2.246   -0.011    0.055   -0.066  -30.912  2.443  0.019 
 H12 #22    C1 #5       3.304   -0.033    0.030   -0.063   19.492  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FITGIY

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C1 #2         3    C2 #3         1    C3 #4         2
 C4 #5         3    O1 #6         7    O2 #7         6    C5 #8         1
 C6 #9         1    C7 #10        2    N2 #11       40    C8 #12        1
 C9 #13        1    O3 #14        6    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23       28    H10 #24      28
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C1 #2       C=N    C2 #3       CR     C3 #4       C=C 
 C4 #5       COO    O1 #6       O=CO   O2 #7       OC=O   C5 #8       CR  
 C6 #9       CR     C7 #10      C=C    N2 #11      NC=C   C8 #12      CR  
 C9 #13      CR     O3 #14      OR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HNCC   H10 #24     HNCC
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.696    C1 #2      0.375    C2 #3      0.061    C3 #4      0.029
 C4 #5      0.706    O1 #6     -0.570    O2 #7     -0.430    C5 #8      0.280
 C6 #9      0.000    C7 #10    -0.038    N2 #11    -0.900    C8 #12     0.664
 C9 #13     0.000    O3 #14    -0.680    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.400    H10 #24    0.400
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    O1 #6      0.000    O2 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    N2 #11     0.000    C8 #12     0.000
 C9 #13     0.000    O3 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      3.76800
 
 Bond Stretching          0.96415
 Angle Bending           12.01921
 Out-of-Plane Bending    -1.08140
 Stretch-Bend            -0.36841
 Bond Torsion
     Rotatable Bonds      3.91935
     Ring Bonds          -1.02180
     Total Torsion        2.89755
 Nonbonded
     vdW Repulsion       33.73599
     vdW Attraction     -22.07181
     Net vdW             11.66418
 Electrostatic          -22.32727
 
     RMS gradient =  2.79E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2          9    3     0      1.305    1.290    0.015     0.163    10.077
 N1 #1      C8 #12         9    1     0      1.469    1.458    0.011     0.043     4.763
 C1 #2      C2 #3          3    1     0      1.500    1.492    0.008     0.020     4.190
 C1 #2      C3 #4          3    2     1      1.468    1.468    0.000     0.000     4.565
 C2 #3      H1 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #3      H2 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      H3 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #4      C4 #5          2    3     1      1.463    1.468   -0.005     0.008     4.565
 C3 #4      C7 #10         2    2     0      1.339    1.333    0.006     0.022     9.505
 C4 #5      O1 #6          3    7     0      1.224    1.222    0.002     0.002    12.950
 C4 #5      O2 #7          3    6     0      1.354    1.355   -0.001     0.000     5.801
 O2 #7      C5 #8          6    1     0      1.433    1.418    0.015     0.084     5.047
 C5 #8      C6 #9          1    1     0      1.516    1.508    0.008     0.020     4.258
 C5 #8      H4 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #8      H5 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #9      H6 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H7 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H8 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #10     N2 #11         2   40     0      1.386    1.370    0.016     0.112     6.110
 C7 #10     C8 #12         2    1     0      1.516    1.482    0.034     0.349     4.539
 N2 #11     H9 #23        40   28     0      1.024    1.018    0.006     0.015     6.576
 N2 #11     H10 #24       40   28     0      1.023    1.018    0.005     0.011     6.576
 C8 #12     C9 #13         1    1     0      1.526    1.508    0.018     0.094     4.258
 C8 #12     O3 #14         1    6     0      1.416    1.418   -0.002     0.002     5.047
 C9 #13     H11 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H12 #26        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #13     H13 #27        1    5     0      1.096    1.093    0.003     0.002     4.766
 O3 #14     H14 #28        6   21     0      0.973    0.972    0.001     0.000     7.794

      TOTAL BOND STRAIN ENERGY =     0.9642


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C8     3    9    1    0     103.904    106.409     -2.505      0.123      0.878
 N1   C1 #2      C2     9    3    1    0     120.075    119.788      0.287      0.002      0.978
 N1   C1 #2      C3     9    3    2    1     117.627    122.253     -4.626      0.402      0.831
 C2   C1 #2      C3     1    3    2    1     122.292    116.853      5.439      0.690      1.106
 C1   C2 #3      H1     3    1    5    0     110.165    108.385      1.780      0.045      0.650
 C1   C2 #3      H2     3    1    5    0     110.078    108.385      1.693      0.040      0.650
 C1   C2 #3      H3     3    1    5    0     109.765    108.385      1.380      0.027      0.650
 H1   C2 #3      H2     5    1    5    0     108.285    108.836     -0.551      0.003      0.516
 H1   C2 #3      H3     5    1    5    0     110.074    108.836      1.238      0.017      0.516
 H2   C2 #3      H3     5    1    5    0     108.441    108.836     -0.395      0.002      0.516
 C1   C3 #4      C4     3    2    3    2     131.246    120.370     10.876      2.044      0.853
 C1   C3 #4      C7     3    2    2    1     102.864    111.297     -8.433      0.900      0.545
 C4   C3 #4      C7     3    2    2    1     125.858    111.297     14.561      2.276      0.545
 C3   C4 #5      O1     2    3    7    1     123.985    122.623      1.362      0.038      0.936
 C3   C4 #5      O2     2    3    6    1     110.736    106.510      4.226      0.354      0.932
 O1   C4 #5      O2     7    3    6    0     125.278    124.425      0.853      0.018      1.155
 C4   O2 #7      C5     3    6    1    0     114.420    108.055      6.365      0.783      0.923
 O2   C5 #8      C6     6    1    1    0     108.066    108.133     -0.067      0.000      0.992
 O2   C5 #8      H4     6    1    5    0     109.738    108.577      1.161      0.023      0.781
 O2   C5 #8      H5     6    1    5    0     109.708    108.577      1.131      0.022      0.781
 C6   C5 #8      H4     1    1    5    0     109.751    110.549     -0.798      0.009      0.636
 C6   C5 #8      H5     1    1    5    0     109.789    110.549     -0.760      0.008      0.636
 H4   C5 #8      H5     5    1    5    0     109.766    108.836      0.930      0.010      0.516
 C5   C6 #9      H6     1    1    5    0     110.602    110.549      0.053      0.000      0.636
 C5   C6 #9      H7     1    1    5    0     110.595    110.549      0.046      0.000      0.636
 C5   C6 #9      H8     1    1    5    0     110.919    110.549      0.370      0.002      0.636
 H6   C6 #9      H7     5    1    5    0     106.879    108.836     -1.957      0.044      0.516
 H6   C6 #9      H8     5    1    5    0     108.865    108.836      0.029      0.000      0.516
 H7   C6 #9      H8     5    1    5    0     108.869    108.836      0.033      0.000      0.516
 C3   C7 #10     N2     2    2   40    0     129.087    126.830      2.257      0.085      0.773
 C3   C7 #10     C8     2    2    1    0     110.133    122.141    -12.008      2.302      0.672
 N2   C7 #10     C8    40    2    1    0     120.744    118.515      2.229      0.105      0.982
 C7   N2 #11     H9     2   40   28    0     112.600    111.053      1.547      0.040      0.767
 C7   N2 #11     H10    2   40   28    0     110.689    111.053     -0.364      0.002      0.767
 H9   N2 #11     H10   28   40   28    0     111.812    109.160      2.652      0.085      0.560
 N1   C8 #12     C7     9    1    2    0     105.458    109.577     -4.119      0.428      1.118
 N1   C8 #12     C9     9    1    1    0     108.727    108.194      0.533      0.007      1.136
 N1   C8 #12     O3     9    1    6    0     112.815    116.950     -4.135      0.472      1.224
 C7   C8 #12     C9     2    1    1    0     112.953    109.445      3.508      0.194      0.736
 C7   C8 #12     O3     2    1    6    0     108.123    108.699     -0.576      0.008      1.074
 C9   C8 #12     O3     1    1    6    0     108.812    108.133      0.679      0.010      0.992
 C8   C9 #13     H11    1    1    5    0     111.311    110.549      0.762      0.008      0.636
 C8   C9 #13     H12    1    1    5    0     110.428    110.549     -0.121      0.000      0.636
 C8   C9 #13     H13    1    1    5    0     111.926    110.549      1.377      0.026      0.636
 H11  C9 #13     H12    5    1    5    0     106.559    108.836     -2.277      0.060      0.516
 H11  C9 #13     H13    5    1    5    0     108.563    108.836     -0.273      0.001      0.516
 H12  C9 #13     H13    5    1    5    0     107.843    108.836     -0.993      0.011      0.516
 C8   O3 #14     H14    1    6   21    0     102.447    106.503     -4.056      0.294      0.793

     TOTAL ANGLE STRAIN ENERGY =    12.0192


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C8     3    9    1    0     103.904     -2.505      0.015     -0.056      0.580
 C8   N1 #1      C1     1    9    3    0     103.904     -2.505      0.011     -0.023      0.326
 N1   C1 #2      C2     9    3    1    0     120.075      0.287      0.015      0.003      0.300
 C2   C1 #2      N1     1    3    9    0     120.075      0.287      0.008      0.002      0.300
 N1   C1 #2      C3     9    3    2    1     117.627     -4.626      0.015     -0.108      0.610
 C3   C1 #2      N1     2    3    9    1     117.627     -4.626      0.000      0.001      0.227
 C2   C1 #2      C3     1    3    2    2     122.292      5.439      0.008      0.028      0.246
 C3   C1 #2      C2     2    3    1    2     122.292      5.439      0.000     -0.001      0.409
 C1   C2 #3      H1     3    1    5    0     110.165      1.780      0.008      0.006      0.157
 H1   C2 #3      C1     5    1    3    0     110.165      1.780      0.000      0.000      0.115
 C1   C2 #3      H2     3    1    5    0     110.078      1.693      0.008      0.006      0.157
 H2   C2 #3      C1     5    1    3    0     110.078      1.693      0.001      0.001      0.115
 C1   C2 #3      H3     3    1    5    0     109.765      1.380      0.008      0.004      0.157
 H3   C2 #3      C1     5    1    3    0     109.765      1.380      0.000      0.000      0.115
 H1   C2 #3      H2     5    1    5    0     108.285     -0.551      0.000      0.000      0.115
 H2   C2 #3      H1     5    1    5    0     108.285     -0.551      0.001      0.000      0.115
 H1   C2 #3      H3     5    1    5    0     110.074      1.238      0.000      0.000      0.115
 H3   C2 #3      H1     5    1    5    0     110.074      1.238      0.000      0.000      0.115
 H2   C2 #3      H3     5    1    5    0     108.441     -0.395      0.001      0.000      0.115
 H3   C2 #3      H2     5    1    5    0     108.441     -0.395      0.000      0.000      0.115
 C1   C3 #4      C4     3    2    3    3     131.246     10.876      0.000     -0.002      0.300
 C4   C3 #4      C1     3    2    3    3     131.246     10.876     -0.005     -0.041      0.300
 C1   C3 #4      C7     3    2    2    2     102.864     -8.433      0.000      0.001      0.112
 C7   C3 #4      C1     2    2    3    2     102.864     -8.433      0.006     -0.019      0.155
 C4   C3 #4      C7     3    2    2    2     125.858     14.561     -0.005     -0.021      0.112
 C7   C3 #4      C4     2    2    3    2     125.858     14.561      0.006      0.032      0.155
 C3   C4 #5      O1     2    3    7    1     123.985      1.362     -0.005     -0.004      0.214
 O1   C4 #5      C3     7    3    2    1     123.985      1.362      0.002      0.004      0.794
 C3   C4 #5      O2     2    3    6    1     110.736      4.226     -0.005     -0.023      0.429
 O2   C4 #5      C3     6    3    2    1     110.736      4.226     -0.001     -0.003      0.473
 O1   C4 #5      O2     7    3    6    0     125.278      0.853      0.002      0.002      0.578
 O2   C4 #5      O1     6    3    7    0     125.278      0.853     -0.001     -0.001      0.494
 C4   O2 #7      C5     3    6    1    0     114.420      6.365     -0.001     -0.002      0.252
 C5   O2 #7      C4     1    6    3    0     114.420      6.365      0.015     -0.038     -0.153
 O2   C5 #8      C6     6    1    1    0     108.066     -0.067      0.015     -0.001      0.417
 C6   C5 #8      O2     1    1    6    0     108.066     -0.067      0.008      0.000      0.173
 O2   C5 #8      H4     6    1    5    0     109.738      1.161      0.015      0.020      0.436
 H4   C5 #8      O2     5    1    6    0     109.738      1.161      0.003      0.000      0.013
 O2   C5 #8      H5     6    1    5    0     109.708      1.131      0.015      0.019      0.436
 H5   C5 #8      O2     5    1    6    0     109.708      1.131      0.003      0.000      0.013
 C6   C5 #8      H4     1    1    5    0     109.751     -0.798      0.008     -0.004      0.227
 H4   C5 #8      C6     5    1    1    0     109.751     -0.798      0.003      0.000      0.070
 C6   C5 #8      H5     1    1    5    0     109.789     -0.760      0.008     -0.004      0.227
 H5   C5 #8      C6     5    1    1    0     109.789     -0.760      0.003      0.000      0.070
 H4   C5 #8      H5     5    1    5    0     109.766      0.930      0.003      0.001      0.115
 H5   C5 #8      H4     5    1    5    0     109.766      0.930      0.003      0.001      0.115
 C5   C6 #9      H6     1    1    5    0     110.602      0.053      0.008      0.000      0.227
 H6   C6 #9      C5     5    1    1    0     110.602      0.053      0.002      0.000      0.070
 C5   C6 #9      H7     1    1    5    0     110.595      0.046      0.008      0.000      0.227
 H7   C6 #9      C5     5    1    1    0     110.595      0.046      0.002      0.000      0.070
 C5   C6 #9      H8     1    1    5    0     110.919      0.370      0.008      0.002      0.227
 H8   C6 #9      C5     5    1    1    0     110.919      0.370      0.001      0.000      0.070
 H6   C6 #9      H7     5    1    5    0     106.879     -1.957      0.002     -0.001      0.115
 H7   C6 #9      H6     5    1    5    0     106.879     -1.957      0.002     -0.001      0.115
 H6   C6 #9      H8     5    1    5    0     108.865      0.029      0.002      0.000      0.115
 H8   C6 #9      H6     5    1    5    0     108.865      0.029      0.001      0.000      0.115
 H7   C6 #9      H8     5    1    5    0     108.869      0.033      0.002      0.000      0.115
 H8   C6 #9      H7     5    1    5    0     108.869      0.033      0.001      0.000      0.115
 C3   C7 #10     N2     2    2   40    0     129.087      2.257      0.006      0.009      0.289
 N2   C7 #10     C3    40    2    2    0     129.087      2.257      0.016      0.036      0.390
 C3   C7 #10     C8     2    2    1    0     110.133    -12.008      0.006     -0.036      0.207
 C8   C7 #10     C3     1    2    2    0     110.133    -12.008      0.034     -0.207      0.203
 N2   C7 #10     C8    40    2    1    0     120.744      2.229      0.016      0.027      0.300
 C8   C7 #10     N2     1    2   40    0     120.744      2.229      0.034      0.057      0.300
 C7   N2 #11     H9     2   40   28    0     112.600      1.547      0.016      0.022      0.342
 H9   N2 #11     C7    28   40    2    0     112.600      1.547      0.006      0.003      0.156
 C7   N2 #11     H10    2   40   28    0     110.689     -0.364      0.016     -0.005      0.342
 H10  N2 #11     C7    28   40    2    0     110.689     -0.364      0.005     -0.001      0.156
 H9   N2 #11     H10   28   40   28    0     111.812      2.652      0.006      0.004      0.094
 H10  N2 #11     H9    28   40   28    0     111.812      2.652      0.005      0.003      0.094
 N1   C8 #12     C7     9    1    2    0     105.458     -4.119      0.011     -0.035      0.300
 C7   C8 #12     N1     2    1    9    0     105.458     -4.119      0.034     -0.105      0.300
 N1   C8 #12     C9     9    1    1    0     108.727      0.533      0.011      0.005      0.300
 C9   C8 #12     N1     1    1    9    0     108.727      0.533      0.018      0.007      0.300
 N1   C8 #12     O3     9    1    6    0     112.815     -4.135      0.011     -0.035      0.300
 O3   C8 #12     N1     6    1    9    0     112.815     -4.135     -0.002      0.008      0.300
 C7   C8 #12     C9     2    1    1    0     112.953      3.508      0.034      0.059      0.197
 C9   C8 #12     C7     1    1    2    0     112.953      3.508      0.018      0.021      0.136
 C7   C8 #12     O3     2    1    6    0     108.123     -0.576      0.034     -0.009      0.183
 O3   C8 #12     C7     6    1    2    0     108.123     -0.576     -0.002      0.001      0.387
 C9   C8 #12     O3     1    1    6    0     108.812      0.679      0.018      0.005      0.173
 O3   C8 #12     C9     6    1    1    0     108.812      0.679     -0.002     -0.002      0.417
 C8   C9 #13     H11    1    1    5    0     111.311      0.762      0.018      0.008      0.227
 H11  C9 #13     C8     5    1    1    0     111.311      0.762      0.003      0.000      0.070
 C8   C9 #13     H12    1    1    5    0     110.428     -0.121      0.018     -0.001      0.227
 H12  C9 #13     C8     5    1    1    0     110.428     -0.121      0.003      0.000      0.070
 C8   C9 #13     H13    1    1    5    0     111.926      1.377      0.018      0.014      0.227
 H13  C9 #13     C8     5    1    1    0     111.926      1.377      0.003      0.001      0.070
 H11  C9 #13     H12    5    1    5    0     106.559     -2.277      0.003     -0.002      0.115
 H12  C9 #13     H11    5    1    5    0     106.559     -2.277      0.003     -0.002      0.115
 H11  C9 #13     H13    5    1    5    0     108.563     -0.273      0.003      0.000      0.115
 H13  C9 #13     H11    5    1    5    0     108.563     -0.273      0.003      0.000      0.115
 H12  C9 #13     H13    5    1    5    0     107.843     -0.993      0.003     -0.001      0.115
 H13  C9 #13     H12    5    1    5    0     107.843     -0.993      0.003     -0.001      0.115
 C8   O3 #14     H14    1    6   21    0     102.447     -4.056     -0.002      0.006      0.256
 H14  O3 #14     C8    21    6    1    0     102.447     -4.056      0.001     -0.001      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3684


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C3 #4          9  3  1  2         0.764       0.002      0.130
 N1   C1   C3   C2 #3          9  3  2  1        -0.746       0.002      0.130
 C2   C1   C3   N1 #1          1  3  2  9         0.782       0.002      0.130
 C1   C3   C4   C7 #10         3  2  3  2         1.959       0.002      0.020
 C1   C3   C7   C4 #5          3  2  2  3        -1.511       0.001      0.020
 C4   C3   C7   C1 #2          3  2  2  3         1.818       0.001      0.020
 C3   C4   O1   O2 #7          2  3  7  6         0.351       0.000      0.127
 C3   C4   O2   O1 #6          2  3  6  7        -0.312       0.000      0.127
 O1   C4   O2   C3 #4          7  3  6  2         0.357       0.000      0.127
 C3   C7   N2   C8 #12         2  2 40  1         2.081       0.002      0.020
 C3   C7   C8   N2 #11         2  2  1 40        -1.720       0.001      0.020
 N2   C7   C8   C3 #4         40  2  1  2         1.879       0.002      0.020
 C7   N2   H9   H10 #24        2 40 28 28        49.209      -0.372     -0.007
 C7   N2   H10  H9 #23         2 40 28 28       -48.343      -0.359     -0.007
 H9   N2   H10  C7 #10        28 40 28  2        48.838      -0.366     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0814


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      H1        9   3   1   5     0    -125.737     0.557   0.000   0.400   0.300
 N1   C1 #2      C2 #3      H2        9   3   1   5     0      -6.391     0.297   0.000   0.400   0.300
 N1   C1 #2      C2 #3      H3        9   3   1   5     0     112.898     0.629   0.000   0.400   0.300
 N1   C1 #2      C3 #4      C4        9   3   2   3     1     177.899     0.003   0.000   2.500   0.000
 N1   C1 #2      C3 #4      C7        9   3   2   2     1      -0.091     0.777   0.296   1.514   0.481
 N1   C8 #12     C7 #10     C3        9   1   2   2     5       1.112    -0.649   0.000   0.000  -0.650
 N1   C8 #12     C7 #10     N2        9   1   2  40     0    -176.886     0.000   0.000   0.000   0.000
 N1   C8 #12     C9 #13     H11       9   1   1   5     0     179.446     0.000   0.000   0.000   0.300
 N1   C8 #12     C9 #13     H12       9   1   1   5     0      61.297     0.000   0.000   0.000   0.300
 N1   C8 #12     C9 #13     H13       9   1   1   5     0     -58.860     0.000   0.000   0.000   0.300
 N1   C8 #12     O3 #14     H14       9   1   6  21     0     -23.836     0.132   0.000   0.000   0.200
 C1   N1 #1      C8 #12     C7        3   9   1   2     5      -1.076     0.000   0.000   0.000   0.000
 C1   N1 #1      C8 #12     C9        3   9   1   1     0     120.322     0.000   0.000   0.000   0.000
 C1   N1 #1      C8 #12     O3        3   9   1   6     0    -118.881     0.000   0.000   0.000   0.000
 C1   C3 #4      C4 #5      O1        3   2   3   7     1    -163.207     0.209   0.000   2.500   0.000
 C1   C3 #4      C4 #5      O2        3   2   3   6     1      17.169     0.218   0.000   2.500   0.000
 C1   C3 #4      C7 #10     N2        3   2   2  40     0     177.138     0.030   0.000  12.000   0.000
 C1   C3 #4      C7 #10     C8        3   2   2   1     5      -0.645     0.002   0.000  12.000   0.000
 C2   C1 #2      N1 #1      C8        1   3   9   1     0     179.917     0.000   0.000  16.000   0.000
 C2   C1 #2      C3 #4      C4        1   3   2   3     1      -1.218     0.001   0.000   2.500   0.000
 C2   C1 #2      C3 #4      C7        1   3   2   2     1    -179.208     0.000  -0.325   1.553  -0.487
 C3   C1 #2      N1 #1      C8        2   3   9   1     5       0.779     0.002   0.000  12.000   0.000
 C3   C1 #2      C2 #3      H1        2   3   1   5     2      53.359     0.003   0.000   0.000   0.115
 C3   C1 #2      C2 #3      H2        2   3   1   5     2     172.705     0.004   0.000   0.000   0.115
 C3   C1 #2      C2 #3      H3        2   3   1   5     2     -68.006     0.005   0.000   0.000   0.115
 C3   C4 #5      O2 #7      C5        2   3   6   1     2     179.391     0.001   0.000   5.500   0.000
 C3   C7 #10     N2 #11     H9        2   2  40  28     0     -18.017    -0.061   0.000   3.756  -0.530
 C3   C7 #10     N2 #11     H10       2   2  40  28     0    -143.991     0.951   0.000   3.756  -0.530
 C3   C7 #10     C8 #12     C9        2   2   1   1     0    -117.500    -0.545  -0.494   0.274  -0.630
 C3   C7 #10     C8 #12     O3        2   2   1   6     0     122.030    -0.652   0.425   0.168  -0.875
 C4   C3 #4      C7 #10     N2        3   2   2  40     0      -0.997     0.004   0.000  12.000   0.000
 C4   C3 #4      C7 #10     C8        3   2   2   1     0    -178.780     0.005   0.000  12.000   0.000
 C4   O2 #7      C5 #8      C6        3   6   1   1     0     179.679     0.000  -0.547   0.000   0.320
 C4   O2 #7      C5 #8      H4        3   6   1   5     0      60.031     0.429   0.572   0.000  -0.304
 C4   O2 #7      C5 #8      H5        3   6   1   5     0     -60.643     0.426   0.572   0.000  -0.304
 O1   C4 #5      C3 #4      C7        7   3   2   2     1      14.376     0.478   0.362   1.978   0.000
 O1   C4 #5      O2 #7      C5        7   3   6   1     0      -0.228    -0.253   0.682   7.184  -0.935
 O2   C4 #5      C3 #4      C7        6   3   2   2     1    -165.248     0.093  -0.143   1.466   0.000
 O2   C5 #8      C6 #9      H6        6   1   1   5     0      59.128     0.295  -0.654   1.072   0.279
 O2   C5 #8      C6 #9      H7        6   1   1   5     0     -59.077     0.294  -0.654   1.072   0.279
 O2   C5 #8      C6 #9      H8        6   1   1   5     0    -179.974     0.000  -0.654   1.072   0.279
 C7   C8 #12     C9 #13     H11       2   1   1   5     0     -63.861    -0.099   0.321  -0.411   0.144
 C7   C8 #12     C9 #13     H12       2   1   1   5     0     177.991     0.000   0.321  -0.411   0.144
 C7   C8 #12     C9 #13     H13       2   1   1   5     0      57.833    -0.048   0.321  -0.411   0.144
 C7   C8 #12     O3 #14     H14       2   1   6  21     0    -140.064     0.106   0.102   0.460  -0.128
 N2   C7 #10     C8 #12     C9       40   2   1   1     0      64.502     0.000   0.000   0.000   0.000
 N2   C7 #10     C8 #12     O3       40   2   1   6     0     -55.968     0.000   0.000   0.000   0.000
 C8   C7 #10     N2 #11     H9        1   2  40  28     0     159.561     0.451   0.000   3.700   0.000
 C8   C7 #10     N2 #11     H10       1   2  40  28     0      33.587     1.132   0.000   3.700   0.000
 C9   C8 #12     O3 #14     H14       1   1   6  21     0      96.912     0.427   0.000   0.270   0.237
 O3   C8 #12     C9 #13     H11       6   1   1   5     0      56.214     0.234  -0.654   1.072   0.279
 O3   C8 #12     C9 #13     H12       6   1   1   5     0     -61.934     0.355  -0.654   1.072   0.279
 O3   C8 #12     C9 #13     H13       6   1   1   5     0     177.908     0.002  -0.654   1.072   0.279
 H4   C5 #8      C6 #9      H6        5   1   1   5     0     178.768     0.000   0.284  -1.386   0.314
 H4   C5 #8      C6 #9      H7        5   1   1   5     0      60.563    -0.839   0.284  -1.386   0.314
 H4   C5 #8      C6 #9      H8        5   1   1   5     0     -60.335    -0.834   0.284  -1.386   0.314
 H5   C5 #8      C6 #9      H6        5   1   1   5     0     -60.498    -0.838   0.284  -1.386   0.314
 H5   C5 #8      C6 #9      H7        5   1   1   5     0    -178.703     0.000   0.284  -1.386   0.314
 H5   C5 #8      C6 #9      H8        5   1   1   5     0      60.399    -0.836   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.8975


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -6.744    11.664    33.736   -22.072   -22.327     3.919

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       3.784   -0.067    0.099   -0.166  -31.904  3.892  0.069 
 C4 #5      C2 #3       3.238    0.270    0.772   -0.502    3.260  3.961  0.068 
 O1 #6      C1 #2       3.754   -0.066    0.071   -0.136  -13.980  3.776  0.066 
 O2 #7      N1 #1       4.219   -0.047    0.012   -0.059   23.279  3.682  0.073 
 O2 #7      C1 #2       2.936    0.690    1.404   -0.713  -13.435  3.799  0.067 
 O2 #7      C2 #3       2.841    0.996    1.846   -0.850   -3.013  3.771  0.068 
 C5 #8      C1 #2       4.364   -0.053    0.019   -0.072    7.890  3.961  0.068 
 C5 #8      C2 #3       4.128   -0.063    0.037   -0.100    1.358  3.938  0.068 
 C5 #8      C3 #4       3.636   -0.005    0.274   -0.279    0.545  4.075  0.067 
 C5 #8      O1 #6       2.671    1.920    3.105   -1.185  -14.606  3.747  0.067 
 C6 #9      C2 #3       4.371   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C6 #9      C3 #4       4.696   -0.042    0.010   -0.052    0.000  4.075  0.067 
 C6 #9      C4 #5       3.636   -0.039    0.198   -0.237    0.000  3.961  0.068 
 C6 #9      O1 #6       4.163   -0.050    0.017   -0.067    0.000  3.747  0.067 
 C7 #10     C2 #3       3.635   -0.005    0.276   -0.280   -0.157  4.075  0.067 
 C7 #10     O1 #6       2.944    0.920    1.692   -0.773    1.811  3.916  0.061 
 C7 #10     O2 #7       3.588   -0.030    0.199   -0.229    1.124  3.936  0.063 
 N2 #11     N1 #1       3.693   -0.068    0.118   -0.186   41.679  3.841  0.072 
 N2 #11     C1 #2       3.568   -0.026    0.239   -0.265  -23.209  3.938  0.070 
 N2 #11     C4 #5       3.072    0.624    1.322   -0.698  -50.664  3.938  0.070 
 N2 #11     O1 #6       2.957    0.458    1.075   -0.618   56.661  3.717  0.070 
 C8 #12     C2 #3       3.638   -0.044    0.184   -0.227    2.736  3.938  0.068 
 C8 #12     C4 #5       3.767   -0.060    0.128   -0.188   30.580  3.961  0.068 
 C9 #13     C1 #2       3.272    0.217    0.686   -0.469    0.000  3.961  0.068 
 C9 #13     C3 #4       3.435    0.132    0.536   -0.404    0.000  4.075  0.067 
 C9 #13     N2 #11      3.147    0.381    0.957   -0.576    0.000  3.914  0.070 
 O3 #14     C1 #2       3.216    0.118    0.515   -0.397  -19.425  3.799  0.067 
 O3 #14     C3 #4       3.320    0.121    0.500   -0.379   -1.447  3.936  0.063 
 O3 #14     N2 #11      2.922    0.627    1.335   -0.708   51.291  3.742  0.071 
 H1 #15     N1 #1       3.176   -0.014    0.101   -0.115    0.000  3.489  0.031 
 H1 #15     C3 #4       2.856    0.364    0.673   -0.309    0.000  3.793  0.025 
 H1 #15     C4 #5       3.133    0.026    0.170   -0.144    0.000  3.633  0.027 
 H1 #15     O2 #7       2.616    0.276    0.610   -0.334    0.000  3.325  0.035 
 H1 #15     C5 #8       3.718   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H1 #15     C7 #10      4.010   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H2 #16     N1 #1       2.535    0.722    1.214   -0.492    0.000  3.489  0.031 
 H2 #16     C3 #4       3.493   -0.015    0.069   -0.084    0.000  3.793  0.025 
 H3 #17     N1 #1       3.100    0.001    0.135   -0.135    0.000  3.489  0.031 
 H3 #17     C3 #4       2.947    0.233    0.486   -0.252    0.000  3.793  0.025 
 H3 #17     C4 #5       3.327   -0.015    0.083   -0.097    0.000  3.633  0.027 
 H3 #17     O2 #7       2.633    0.249    0.569   -0.321    0.000  3.325  0.035 
 H3 #17     C5 #8       3.804   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H3 #17     C6 #9       3.837   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H3 #17     C7 #10      4.056   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H4 #18     C3 #4       3.979   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H4 #18     C4 #5       2.627    0.674    1.121   -0.447    0.000  3.633  0.027 
 H4 #18     O1 #6       2.644    0.189    0.482   -0.293    0.000  3.280  0.036 
 H5 #19     C3 #4       3.975   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H5 #19     C4 #5       2.631    0.662    1.105   -0.443    0.000  3.633  0.027 
 H5 #19     O1 #6       2.654    0.175    0.461   -0.286    0.000  3.280  0.036 
 H6 #20     C4 #5       3.923   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H6 #20     O2 #7       2.642    0.236    0.550   -0.314    0.000  3.325  0.035 
 H6 #20     H4 #18      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #20     H5 #19      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H7 #21     C4 #5       3.920   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H7 #21     O2 #7       2.641    0.236    0.551   -0.315    0.000  3.325  0.035 
 H7 #21     H4 #18      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H7 #21     H5 #19      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #22     O2 #7       3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H8 #22     H4 #18      2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 H8 #22     H5 #19      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H9 #23     C3 #4       2.644    0.298    0.620   -0.322    1.065  3.403  0.031 
 H9 #23     C4 #5       2.747    0.088    0.304   -0.215   33.512  3.299  0.033 
 H9 #23     O1 #6       2.257   -0.012    0.052   -0.064  -32.824  2.443  0.019 
 H9 #23     C8 #12      3.380   -0.032    0.022   -0.054   19.292  3.276  0.033 
 H10 #24    C3 #4       3.213   -0.026    0.065   -0.091    0.879  3.403  0.031 
 H10 #24    C8 #12      2.627    0.189    0.467   -0.277   24.722  3.276  0.033 
 H10 #24    C9 #13      3.211   -0.033    0.043   -0.075    0.000  3.276  0.033 
 H10 #24    O3 #14      2.523   -0.018    0.014   -0.033  -35.105  2.469  0.019 
 H11 #25    N1 #1       3.400   -0.031    0.043   -0.074    0.000  3.489  0.031 
 H11 #25    C3 #4       3.983   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H11 #25    C7 #10      2.839    0.392    0.713   -0.320    0.000  3.793  0.025 
 H11 #25    N2 #11      2.939    0.098    0.306   -0.208    0.000  3.563  0.030 
 H11 #25    O3 #14      2.643    0.234    0.547   -0.313    0.000  3.325  0.035 
 H11 #25    H10 #24     2.808   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H12 #26    N1 #1       2.699    0.316    0.645   -0.329    0.000  3.489  0.031 
 H12 #26    C1 #2       3.806   -0.025    0.015   -0.040    0.000  3.633  0.027 
 H12 #26    C7 #10      3.481   -0.014    0.072   -0.086    0.000  3.793  0.025 
 H12 #26    O3 #14      2.674    0.192    0.482   -0.291    0.000  3.325  0.035 
 H13 #27    N1 #1       2.702    0.311    0.638   -0.327    0.000  3.489  0.031 
 H13 #27    C1 #2       3.265   -0.006    0.104   -0.110    0.000  3.633  0.027 
 H13 #27    C3 #4       3.416   -0.007    0.091   -0.097    0.000  3.793  0.025 
 H13 #27    C7 #10      2.802    0.465    0.813   -0.349    0.000  3.793  0.025 
 H13 #27    N2 #11      3.477   -0.029    0.041   -0.070    0.000  3.563  0.030 
 H13 #27    O3 #14      3.357   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H14 #28    N1 #1       2.281   -0.001    0.075   -0.075  -29.751  2.561  0.018 
 H14 #28    C1 #2       3.289   -0.033    0.034   -0.067   14.903  3.299  0.033 
 H14 #28    C7 #10      3.078   -0.011    0.110   -0.121   -1.217  3.403  0.031 
 H14 #28    C9 #13      2.793    0.047    0.234   -0.187    0.000  3.276  0.033 
 H14 #28    H12 #26     2.737   -0.021    0.027   -0.048    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FITSEG

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2         4    N1 #3        42    C3 #4        22
 C4 #5         4    N2 #6        42    H1 #7         5    H2 #8         5
 C3B #9       22    C4B #10       4    H2B #11       5    N2B #12      42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CSP    N1 #3       NSP    C3 #4       CR3R
 C4 #5       CSP    N2 #6       NSP    H1 #7       HC     H2 #8       HC  
 C3B #9      CR3R   C4B #10     CSP    H2B #11     HC     N2B #12     NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.005    C2 #2      0.452    N1 #3     -0.557    C3 #4      0.005
 C4 #5      0.452    N2 #6     -0.557    H1 #7      0.100    H2 #8      0.100
 C3B #9     0.005    C4B #10    0.452    H2B #11    0.100    N2B #12   -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    N1 #3      0.000    C3 #4      0.000
 C4 #5      0.000    N2 #6      0.000    H1 #7      0.000    H2 #8      0.000
 C3B #9     0.000    C4B #10    0.000    H2B #11    0.000    N2B #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.54718
 
 Bond Stretching          0.22545
 Angle Bending            1.03655
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.07783
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           4.88565
     Total Torsion        4.88565
 Nonbonded
     vdW Repulsion       10.23368
     vdW Attraction      -6.66844
     Net vdW              3.56524
 Electrostatic          -28.18224
 
     RMS gradient =  4.49E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22    4     0      1.432    1.426    0.006     0.015     5.400
 C1 #1      C3 #4         22   22     0      1.512    1.499    0.013     0.049     3.969
 C1 #1      H1 #7         22    5     0      1.087    1.082    0.005     0.009     5.191
 C1 #1      C3B #9        22   22     0      1.512    1.499    0.013     0.049     3.969
 C2 #2      N1 #3          4   42     0      1.158    1.160   -0.002     0.003    16.582
 C3 #4      C4 #5         22    4     0      1.434    1.426    0.008     0.022     5.400
 C3 #4      H2 #8         22    5     0      1.087    1.082    0.005     0.008     5.191
 C3 #4      C3B #9        22   22     0      1.510    1.499    0.011     0.031     3.969
 C4 #5      N2 #6          4   42     0      1.158    1.160   -0.002     0.004    16.582
 C3B #9     C4B #10       22    4     0      1.434    1.426    0.008     0.022     5.400
 C3B #9     H2B #11       22    5     0      1.087    1.082    0.005     0.008     5.191
 C4B #10    N2B #12        4   42     0      1.158    1.160   -0.002     0.004    16.582

      TOTAL BOND STRAIN ENERGY =     0.2255


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     4   22   22    0     118.425    118.890     -0.465      0.004      0.877
 C2   C1 #1      H1     4   22    5    0     114.420    118.000     -3.580      0.161      0.560
 C2   C1 #1      C3B    4   22   22    0     118.425    118.890     -0.465      0.004      0.877
 C3   C1 #1      H1    22   22    5    0     117.550    117.875     -0.325      0.001      0.583
 C3   C1 #1      C3B   22   22   22    3      59.882     60.000     -0.118      0.000      0.171
 H1   C1 #1      C3B    5   22   22    0     117.550    117.875     -0.325      0.001      0.583
 C1   C2 #2      N1    22    4   42    0     178.265    180.000     -1.735      0.031      0.472
 C1   C3 #4      C4    22   22    4    0     118.099    118.890     -0.791      0.012      0.877
 C1   C3 #4      H2    22   22    5    0     117.460    117.875     -0.415      0.002      0.583
 C1   C3 #4      C3B   22   22   22    3      60.059     60.000      0.059      0.000      0.171
 C4   C3 #4      H2     4   22    5    0     113.782    118.000     -4.218      0.225      0.560
 C4   C3 #4      C3B    4   22   22    0     121.402    118.890      2.512      0.119      0.877
 H2   C3 #4      C3B    5   22   22    0     115.907    117.875     -1.968      0.050      0.583
 C3   C4 #5      N2    22    4   42    0     179.125    180.000     -0.875      0.008      0.472
 C1   C3B #9     C3    22   22   22    3      60.059     60.000      0.059      0.000      0.171
 C1   C3B #9     C4B   22   22    4    0     118.099    118.890     -0.791      0.012      0.877
 C1   C3B #9     H2B   22   22    5    0     117.460    117.875     -0.415      0.002      0.583
 C3   C3B #9     C4B   22   22    4    0     121.402    118.890      2.512      0.119      0.877
 C3   C3B #9     H2B   22   22    5    0     115.907    117.875     -1.968      0.050      0.583
 C4B  C3B #9     H2B    4   22    5    0     113.781    118.000     -4.219      0.225      0.560
 C3B  C4B #10    N2B   22    4   42    0     179.125    180.000     -0.875      0.008      0.472

     TOTAL ANGLE STRAIN ENERGY =     1.0365


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     4   22   22    0     118.425     -0.465      0.006     -0.002      0.300
 C3   C1 #1      C2    22   22    4    0     118.425     -0.465      0.013     -0.005      0.300
 C2   C1 #1      H1     4   22    5    0     114.420     -3.580      0.006     -0.017      0.300
 H1   C1 #1      C2     5   22    4    0     114.420     -3.580      0.005     -0.004      0.100
 C2   C1 #1      C3B    4   22   22    0     118.425     -0.465      0.006     -0.002      0.300
 C3B  C1 #1      C2    22   22    4    0     118.425     -0.465      0.013     -0.005      0.300
 C3   C1 #1      H1    22   22    5    0     117.550     -0.325      0.013     -0.001      0.108
 H1   C1 #1      C3     5   22   22    0     117.550     -0.325      0.005     -0.001      0.181
 H1   C1 #1      C3B    5   22   22    0     117.550     -0.325      0.005     -0.001      0.181
 C3B  C1 #1      H1    22   22    5    0     117.550     -0.325      0.013     -0.001      0.108
 C1   C3 #4      C4    22   22    4    0     118.099     -0.791      0.013     -0.008      0.300
 C4   C3 #4      C1     4   22   22    0     118.099     -0.791      0.008     -0.005      0.300
 C1   C3 #4      H2    22   22    5    0     117.460     -0.415      0.013     -0.001      0.108
 H2   C3 #4      C1     5   22   22    0     117.460     -0.415      0.005     -0.001      0.181
 C4   C3 #4      H2     4   22    5    0     113.782     -4.218      0.008     -0.024      0.300
 H2   C3 #4      C4     5   22    4    0     113.782     -4.218      0.005     -0.005      0.100
 C4   C3 #4      C3B    4   22   22    0     121.402      2.512      0.008      0.014      0.300
 C3B  C3 #4      C4    22   22    4    0     121.402      2.512      0.011      0.020      0.300
 H2   C3 #4      C3B    5   22   22    0     115.907     -1.968      0.005     -0.004      0.181
 C3B  C3 #4      H2    22   22    5    0     115.907     -1.968      0.011     -0.006      0.108
 C1   C3B #9     C4B   22   22    4    0     118.099     -0.791      0.013     -0.008      0.300
 C4B  C3B #9     C1     4   22   22    0     118.099     -0.791      0.008     -0.005      0.300
 C1   C3B #9     H2B   22   22    5    0     117.460     -0.415      0.013     -0.001      0.108
 H2B  C3B #9     C1     5   22   22    0     117.460     -0.415      0.005     -0.001      0.181
 C3   C3B #9     C4B   22   22    4    0     121.402      2.512      0.011      0.020      0.300
 C4B  C3B #9     C3     4   22   22    0     121.402      2.512      0.008      0.014      0.300
 C3   C3B #9     H2B   22   22    5    0     115.907     -1.968      0.011     -0.006      0.108
 H2B  C3B #9     C3     5   22   22    0     115.907     -1.968      0.005     -0.004      0.181
 C4B  C3B #9     H2B    4   22    5    0     113.781     -4.219      0.008     -0.024      0.300
 H2B  C3B #9     C4B    5   22    4    0     113.781     -4.219      0.005     -0.005      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0778


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C3 #4      C3B #9     C4B      22  22  22   4     0    -106.571     0.208   0.000   0.000   0.236
 C1   C3 #4      C3B #9     H2B      22  22  22   5     0     108.170     0.214   0.000   0.000   0.236
 C1   C3B #9     C3 #4      C4       22  22  22   4     0     106.571     0.208   0.000   0.000   0.236
 C1   C3B #9     C3 #4      H2       22  22  22   5     0    -108.170     0.214   0.000   0.000   0.236
 C2   C1 #1      C3 #4      C4        4  22  22   4     0     139.866     0.178   0.000   0.000   0.236
 C2   C1 #1      C3 #4      H2        4  22  22   5     0      -2.567     0.235   0.000   0.000   0.236
 C2   C1 #1      C3 #4      C3B       4  22  22  22     0    -108.165     0.214   0.000   0.000   0.236
 C2   C1 #1      C3B #9     C3        4  22  22  22     0     108.165     0.214   0.000   0.000   0.236
 C2   C1 #1      C3B #9     C4B       4  22  22   4     0    -139.866     0.178   0.000   0.000   0.236
 C2   C1 #1      C3B #9     H2B       4  22  22   5     0       2.567     0.235   0.000   0.000   0.236
 C3   C1 #1      C3B #9     C4B      22  22  22   4     0     111.968     0.226   0.000   0.000   0.236
 C3   C1 #1      C3B #9     H2B      22  22  22   5     0    -105.598     0.204   0.000   0.000   0.236
 C3   C3B #9     C1 #1      H1       22  22  22   5     0    -107.486     0.212   0.000   0.000   0.236
 C4   C3 #4      C1 #1      H1        4  22  22   5     0      -4.482     0.233   0.000   0.000   0.236
 C4   C3 #4      C1 #1      C3B       4  22  22  22     0    -111.968     0.226   0.000   0.000   0.236
 C4   C3 #4      C3B #9     C4B       4  22  22   4     0       0.000     0.236   0.000   0.000   0.236
 C4   C3 #4      C3B #9     H2B       4  22  22   5     0    -145.259     0.147   0.000   0.000   0.236
 H1   C1 #1      C3 #4      H2        5  22  22   5     0    -146.916     0.137   0.000   0.000   0.236
 H1   C1 #1      C3 #4      C3B       5  22  22  22     0     107.486     0.212   0.000   0.000   0.236
 H1   C1 #1      C3B #9     C4B       5  22  22   4     0       4.483     0.233   0.000   0.000   0.236
 H1   C1 #1      C3B #9     H2B       5  22  22   5     0     146.916     0.137   0.000   0.000   0.236
 H2   C3 #4      C1 #1      C3B       5  22  22  22     0     105.598     0.204   0.000   0.000   0.236
 H2   C3 #4      C3B #9     C4B       5  22  22   4     0     145.259     0.147   0.000   0.000   0.236
 H2   C3 #4      C3B #9     H2B       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     4.8857


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -24.617     3.565    10.234    -6.668   -28.182     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #3       3.556   -0.022    0.249   -0.271   -0.192  3.938  0.070 
 C4 #5      C2 #2       3.722   -0.011    0.266   -0.277   13.495  4.154  0.068 
 N2 #6      C1 #1       3.559   -0.023    0.246   -0.270   -0.192  3.938  0.070 
 H1 #7      N1 #3       3.207   -0.008    0.110   -0.118   -4.259  3.563  0.030 
 H1 #7      C4 #5       2.708    0.649    1.070   -0.420    4.082  3.763  0.025 
 H1 #7      N2 #6       3.491   -0.029    0.039   -0.068   -5.224  3.563  0.030 
 H2 #8      C2 #2       2.712    0.640    1.057   -0.417    4.077  3.763  0.025 
 H2 #8      N1 #3       3.484   -0.029    0.040   -0.069   -5.235  3.563  0.030 
 H2 #8      N2 #6       3.189   -0.004    0.118   -0.122   -4.284  3.563  0.030 
 H2 #8      H1 #7       3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 C3B #9     N1 #3       3.556   -0.022    0.249   -0.271   -0.192  3.938  0.070 
 C3B #9     N2 #6       3.619   -0.041    0.201   -0.242   -0.189  3.938  0.070 
 C4B #10    C2 #2       3.722   -0.011    0.266   -0.277   13.495  4.154  0.068 
 C4B #10    C4 #5       3.003    1.663    2.766   -1.103   16.671  4.154  0.068 
 C4B #10    N2 #6       3.747   -0.049    0.172   -0.221  -22.029  4.032  0.068 
 C4B #10    H1 #7       2.708    0.649    1.070   -0.420    4.082  3.763  0.025 
 C4B #10    H2 #8       3.447   -0.014    0.075   -0.089    3.220  3.763  0.025 
 H2B #11    C2 #2       2.712    0.640    1.057   -0.417    4.077  3.763  0.025 
 H2B #11    N1 #3       3.484   -0.029    0.040   -0.069   -5.235  3.563  0.030 
 H2B #11    C4 #5       3.447   -0.014    0.075   -0.089    3.220  3.763  0.025 
 H2B #11    H1 #7       3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H2B #11    H2 #8       2.459    0.066    0.213   -0.147    0.993  2.970  0.022 
 N2B #12    C1 #1       3.559   -0.023    0.246   -0.270   -0.192  3.938  0.070 
 N2B #12    C3 #4       3.619   -0.041    0.201   -0.242   -0.189  3.938  0.070 
 N2B #12    C4 #5       3.747   -0.049    0.172   -0.221  -22.029  4.032  0.068 
 N2B #12    N2 #6       4.227   -0.059    0.025   -0.084   24.096  3.890  0.072 
 N2B #12    H1 #7       3.491   -0.029    0.039   -0.068   -5.224  3.563  0.030 
 N2B #12    H2B #11     3.189   -0.004    0.118   -0.122   -4.284  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FITTIL

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           7
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C1 #2        37    N2 #3        58    C2 #4        64
 C3 #5        63    C4 #6        37    N3 #7        39    C5 #8        63
 N4 #9        66    N5 #10       40    C6 #11        1    H1 #12        5
 H2 #13       23    H3 #14       28    H4 #15       28    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C1 #2       CB     N2 #3       NPD+   C2 #4       C5B 
 C3 #5       C5A    C4 #6       CB     N3 #7       NPYL   C5 #8       C5A 
 N4 #9       N5B    N5 #10      NC=N   C6 #11      CR     H1 #12      HC  
 H2 #13      HPYL   H3 #14      HNCN   H4 #15      HNCN   H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C1 #2      0.521    N2 #3     -0.156    C2 #4      0.534
 C3 #5     -0.152    C4 #6      0.410    N3 #7      0.033    C5 #8      0.037
 N4 #9     -0.565    N5 #10    -0.900    C6 #11     0.488    H1 #12     0.150
 H2 #13     0.270    H3 #14     0.400    H4 #15     0.400    H5 #16     0.150
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      1.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    C5 #8      0.000
 N4 #9      0.000    N5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -72.20689
 
 Bond Stretching          0.73853
 Angle Bending            5.66230
 Out-of-Plane Bending     0.26458
 Stretch-Bend            -0.47144
 Bond Torsion
     Rotatable Bonds      1.80486
     Ring Bonds           0.02785
     Total Torsion        1.83270
 Nonbonded
     vdW Repulsion       30.49431
     vdW Attraction     -15.09815
     Net vdW             15.39616
 Electrostatic          -95.62972
 
     RMS gradient =  4.38E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         38   37     0      1.350    1.333    0.017     0.113     5.737
 N1 #1      C4 #6         38   37     0      1.346    1.333    0.013     0.072     5.737
 C1 #2      N2 #3         37   58     0      1.333    1.326    0.007     0.026     7.432
 C1 #2      H1 #12        37    5     0      1.087    1.084    0.003     0.003     5.306
 N2 #3      C2 #4         58   64     0      1.376    1.368    0.008     0.025     6.164
 N2 #3      C6 #11        58    1     0      1.453    1.451    0.002     0.001     4.329
 C2 #4      C3 #5         64   63     0      1.383    1.377    0.006     0.017     7.118
 C2 #4      N4 #9         64   66     0      1.365    1.369   -0.004     0.006     4.456
 C3 #5      C4 #6         63   37     0      1.383    1.372    0.011     0.048     6.095
 C3 #5      N3 #7         63   39     0      1.372    1.364    0.008     0.032     6.301
 C4 #6      N5 #10        37   40     0      1.372    1.398   -0.026     0.321     6.168
 N3 #7      C5 #8         39   63     0      1.371    1.364    0.007     0.021     6.301
 N3 #7      H2 #13        39   23     0      1.013    1.012    0.001     0.000     7.112
 C5 #8      N4 #9         63   66     0      1.316    1.313    0.003     0.007     8.326
 C5 #8      H5 #16        63    5     0      1.085    1.080    0.005     0.009     5.531
 N5 #10     H3 #14        40   28     0      1.016    1.018   -0.002     0.002     6.576
 N5 #10     H4 #15        40   28     0      1.010    1.018   -0.008     0.034     6.576
 C6 #11     H6 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     H7 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     H8 #19         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.7385


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     119.492    115.406      4.086      0.386      1.085
 N1   C1 #2      N2    38   37   58    0     125.808    128.362     -2.554      0.142      0.979
 N1   C1 #2      H1    38   37    5    0     116.106    115.588      0.518      0.004      0.693
 N2   C1 #2      H1    58   37    5    0     118.086    113.316      4.770      0.337      0.699
 C1   N2 #3      C2    37   58   64    0     115.917    117.942     -2.025      0.097      1.061
 C1   N2 #3      C6    37   58    1    0     123.110    119.236      3.874      0.321      1.003
 C2   N2 #3      C6    64   58    1    0     120.972    121.070     -0.098      0.000      0.961
 N2   C2 #4      C3    58   64   63    0     119.740    115.646      4.094      0.384      1.075
 N2   C2 #4      N4    58   64   66    0     128.432    126.562      1.870      0.074      0.978
 C3   C2 #4      N4    63   64   66    0     111.827    111.621      0.206      0.001      1.038
 C2   C3 #5      C4    64   63   37    0     121.810    122.881     -1.071      0.017      0.679
 C2   C3 #5      N3    64   63   39    0     104.084    107.255     -3.171      0.183      0.813
 C4   C3 #5      N3    37   63   39    0     134.096    132.046      2.050      0.092      1.011
 N1   C4 #6      C3    38   37   63    0     117.233    115.386      1.847      0.081      1.095
 N1   C4 #6      N5    38   37   40    0     118.541    123.755     -5.214      0.633      1.024
 C3   C4 #6      N5    63   37   40    0     124.222    122.904      1.318      0.036      0.943
 C3   N3 #7      C5    63   39   63    0     107.581    109.599     -2.018      0.104      1.152
 C3   N3 #7      H2    63   39   23    0     126.466    127.770     -1.304      0.021      0.551
 C5   N3 #7      H2    63   39   23    0     125.942    127.770     -1.828      0.041      0.551
 N3   C5 #8      N4    39   63   66    0     111.785    110.865      0.920      0.019      1.012
 N3   C5 #8      H5    39   63    5    0     122.177    121.127      1.050      0.015      0.617
 N4   C5 #8      H5    66   63    5    0     126.037    125.134      0.903      0.011      0.643
 C2   N4 #9      C5    64   66   63    0     104.716    103.779      0.937      0.023      1.206
 C4   N5 #10     H3    37   40   28    0     113.862    110.288      3.574      0.181      0.662
 C4   N5 #10     H4    37   40   28    0     120.412    110.288     10.124      1.382      0.662
 H3   N5 #10     H4    28   40   28    0     115.471    109.160      6.311      0.467      0.560
 N2   C6 #11     H6    58    1    5    0     109.977    105.481      4.496      0.322      0.750
 N2   C6 #11     H7    58    1    5    0     108.022    105.481      2.541      0.104      0.750
 N2   C6 #11     H8    58    1    5    0     108.104    105.481      2.623      0.111      0.750
 H6   C6 #11     H7     5    1    5    0     109.950    108.836      1.114      0.014      0.516
 H6   C6 #11     H8     5    1    5    0     109.823    108.836      0.987      0.011      0.516
 H7   C6 #11     H8     5    1    5    0     110.924    108.836      2.088      0.049      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.6623


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     119.492      4.086      0.017     -0.059     -0.342
 C4   N1 #1      C1    37   38   37    0     119.492      4.086      0.013     -0.047     -0.342
 N1   C1 #2      N2    38   37   58    0     125.808     -2.554      0.017     -0.032      0.300
 N2   C1 #2      N1    58   37   38    0     125.808     -2.554      0.007     -0.014      0.300
 N1   C1 #2      H1    38   37    5    0     116.106      0.518      0.017      0.009      0.389
 H1   C1 #2      N1     5   37   38    0     116.106      0.518      0.003      0.001      0.267
 N2   C1 #2      H1    58   37    5    0     118.086      4.770      0.007      0.025      0.300
 H1   C1 #2      N2     5   37   58    0     118.086      4.770      0.003      0.003      0.100
 C1   N2 #3      C2    37   58   64    0     115.917     -2.025      0.007     -0.011      0.300
 C2   N2 #3      C1    64   58   37    0     115.917     -2.025      0.008     -0.012      0.300
 C1   N2 #3      C6    37   58    1    0     123.110      3.874      0.007      0.021      0.300
 C6   N2 #3      C1     1   58   37    0     123.110      3.874      0.002      0.006      0.300
 C2   N2 #3      C6    64   58    1    0     120.972     -0.098      0.008     -0.001      0.300
 C6   N2 #3      C2     1   58   64    0     120.972     -0.098      0.002      0.000      0.300
 N2   C2 #4      C3    58   64   63    0     119.740      4.094      0.008      0.023      0.300
 C3   C2 #4      N2    63   64   58    0     119.740      4.094      0.006      0.018      0.300
 N2   C2 #4      N4    58   64   66    0     128.432      1.870      0.008      0.011      0.300
 N4   C2 #4      N2    66   64   58    0     128.432      1.870     -0.004     -0.006      0.300
 C3   C2 #4      N4    63   64   66    0     111.827      0.206      0.006      0.001      0.171
 N4   C2 #4      C3    66   64   63    0     111.827      0.206     -0.004      0.000      0.078
 C2   C3 #5      C4    64   63   37    0     121.810     -1.071      0.006     -0.008      0.497
 C4   C3 #5      C2    37   63   64    0     121.810     -1.071      0.011      0.001     -0.045
 C2   C3 #5      N3    64   63   39    0     104.084     -3.171      0.006     -0.019      0.409
 N3   C3 #5      C2    39   63   64    0     104.084     -3.171      0.008     -0.028      0.422
 C4   C3 #5      N3    37   63   39    0     134.096      2.050      0.011      0.010      0.178
 N3   C3 #5      C4    39   63   37    0     134.096      2.050      0.008      0.023      0.523
 N1   C4 #6      C3    38   37   63    0     117.233      1.847      0.013      0.019      0.300
 C3   C4 #6      N1    63   37   38    0     117.233      1.847      0.011      0.015      0.300
 N1   C4 #6      N5    38   37   40    0     118.541     -5.214      0.013     -0.053      0.300
 N5   C4 #6      N1    40   37   38    0     118.541     -5.214     -0.026      0.103      0.300
 C3   C4 #6      N5    63   37   40    0     124.222      1.318      0.011      0.011      0.300
 N5   C4 #6      C3    40   37   63    0     124.222      1.318     -0.026     -0.026      0.300
 C3   N3 #7      C5    63   39   63    0     107.581     -2.018      0.008     -0.020      0.469
 C5   N3 #7      C3    63   39   63    0     107.581     -2.018      0.007     -0.016      0.469
 C3   N3 #7      H2    63   39   23    0     126.466     -1.304      0.008     -0.012      0.422
 H2   N3 #7      C3    23   39   63    0     126.466     -1.304      0.001      0.000     -0.131
 C5   N3 #7      H2    63   39   23    0     125.942     -1.828      0.007     -0.013      0.422
 H2   N3 #7      C5    23   39   63    0     125.942     -1.828      0.001      0.001     -0.131
 N3   C5 #8      N4    39   63   66    0     111.785      0.920      0.007      0.007      0.436
 N4   C5 #8      N3    66   63   39    0     111.785      0.920      0.003      0.004      0.525
 N3   C5 #8      H5    39   63    5    0     122.177      1.050      0.007      0.012      0.654
 H5   C5 #8      N3     5   63   39    0     122.177      1.050      0.005      0.000      0.009
 N4   C5 #8      H5    66   63    5    0     126.037      0.903      0.003      0.004      0.464
 H5   C5 #8      N4     5   63   66    0     126.037      0.903      0.005      0.001      0.110
 C2   N4 #9      C5    64   66   63    0     104.716      0.937     -0.004      0.002     -0.173
 C5   N4 #9      C2    63   66   64    0     104.716      0.937      0.003      0.002      0.213
 C4   N5 #10     H3    37   40   28    0     113.862      3.574     -0.026     -0.099      0.423
 H3   N5 #10     C4    28   40   37    0     113.862      3.574     -0.002     -0.003      0.186
 C4   N5 #10     H4    37   40   28    0     120.412     10.124     -0.026     -0.282      0.423
 H4   N5 #10     C4    28   40   37    0     120.412     10.124     -0.008     -0.040      0.186
 H3   N5 #10     H4    28   40   28    0     115.471      6.311     -0.002     -0.003      0.094
 H4   N5 #10     H3    28   40   28    0     115.471      6.311     -0.008     -0.012      0.094
 N2   C6 #11     H6    58    1    5    0     109.977      4.496      0.002      0.007      0.300
 H6   C6 #11     N2     5    1   58    0     109.977      4.496      0.000      0.000      0.100
 N2   C6 #11     H7    58    1    5    0     108.022      2.541      0.002      0.004      0.300
 H7   C6 #11     N2     5    1   58    0     108.022      2.541      0.000      0.000      0.100
 N2   C6 #11     H8    58    1    5    0     108.104      2.623      0.002      0.004      0.300
 H8   C6 #11     N2     5    1   58    0     108.104      2.623      0.000      0.000      0.100
 H6   C6 #11     H7     5    1    5    0     109.950      1.114      0.000      0.000      0.115
 H7   C6 #11     H6     5    1    5    0     109.950      1.114      0.000      0.000      0.115
 H6   C6 #11     H8     5    1    5    0     109.823      0.987      0.000      0.000      0.115
 H8   C6 #11     H6     5    1    5    0     109.823      0.987      0.000      0.000      0.115
 H7   C6 #11     H8     5    1    5    0     110.924      2.088      0.000      0.000      0.115
 H8   C6 #11     H7     5    1    5    0     110.924      2.088      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4714


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   H1 #12        38 37 58  5         0.000       0.000      0.035
 N1   C1   H1   N2 #3         38 37  5 58         0.000       0.000      0.035
 N2   C1   H1   N1 #1         58 37  5 38         0.000       0.000      0.035
 C1   N2   C2   C6 #11        37 58 64  1         0.416       0.000      0.025
 C1   N2   C6   C2 #4         37 58  1 64        -0.447       0.000      0.025
 C2   N2   C6   C1 #2         64 58  1 37         0.437       0.000      0.025
 N2   C2   C3   N4 #9         58 64 63 66         0.196       0.000      0.040
 N2   C2   N4   C3 #5         58 64 66 63        -0.217       0.000      0.040
 C3   C2   N4   N2 #3         63 64 66 58         0.183       0.000      0.040
 C2   C3   C4   N3 #7         64 63 37 39         1.009       0.000      0.010
 C2   C3   N3   C4 #6         64 63 39 37        -0.884       0.000      0.010
 C4   C3   N3   C2 #4         37 63 39 64         1.194       0.000      0.010
 N1   C4   C3   N5 #10        38 37 63 40        -0.609       0.000      0.035
 N1   C4   N5   C3 #5         38 37 40 63         0.617       0.000      0.035
 C3   C4   N5   N1 #1         63 37 40 38        -0.655       0.000      0.035
 C3   N3   C5   H2 #13        63 39 63 23        -0.903       0.000     -0.014
 C3   N3   H2   C5 #8         63 39 23 63         1.070       0.000     -0.014
 C5   N3   H2   C3 #5         63 39 23 63        -1.063       0.000     -0.014
 N3   C5   N4   H5 #16        39 63 66  5        -0.214       0.000      0.068
 N3   C5   H5   N4 #9         39 63  5 66         0.234       0.000      0.068
 N4   C5   H5   N3 #7         66 63  5 39        -0.245       0.000      0.068
 C4   N5   H3   H4 #15        37 40 28 28       -30.779       0.083      0.004
 C4   N5   H4   H3 #14        37 40 28 28        32.864       0.095      0.004
 H3   N5   H4   C4 #6         28 40 28 37       -31.223       0.085      0.004

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2646


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       38  37  58  64     0      -0.355     0.000   0.000   6.000   0.000
 N1   C1 #2      N2 #3      C6       38  37  58   1     0    -179.858     0.000   0.000   6.000   0.000
 N1   C4 #6      C3 #5      C2       38  37  63  64     0      -0.165     0.000   0.000   7.000   0.000
 N1   C4 #6      C3 #5      N3       38  37  63  39     0     178.430     0.005   0.000   7.000   0.000
 N1   C4 #6      N5 #10     H3       38  37  40  28     0      10.663     0.137   0.000   4.000   0.000
 N1   C4 #6      N5 #10     H4       38  37  40  28     0     154.267     0.754   0.000   4.000   0.000
 C1   N1 #1      C4 #6      C3       37  38  37  63     0       0.011     0.000   0.000   7.000   0.000
 C1   N1 #1      C4 #6      N5       37  38  37  40     0     179.318     0.001   0.000   7.000   0.000
 C1   N2 #3      C2 #4      C3       37  58  64  63     0       0.180     0.000   0.000   6.000   0.000
 C1   N2 #3      C2 #4      N4       37  58  64  66     0    -179.570     0.000   0.000   6.000   0.000
 C1   N2 #3      C6 #11     H6       37  58   1   5     0      -2.133     0.000   0.000   0.000   0.000
 C1   N2 #3      C6 #11     H7       37  58   1   5     0     117.870     0.000   0.000   0.000   0.000
 C1   N2 #3      C6 #11     H8       37  58   1   5     0    -122.032     0.000   0.000   0.000   0.000
 N2   C1 #2      N1 #1      C4       58  37  38  37     0       0.264     0.000   0.000   7.000   0.000
 N2   C2 #4      C3 #5      C4       58  64  63  37     0       0.067     0.000   0.000   7.000   0.000
 N2   C2 #4      C3 #5      N3       58  64  63  39     0    -178.893     0.003   0.000   7.000   0.000
 N2   C2 #4      N4 #9      C5       58  64  66  63     0     179.074     0.002   0.000   7.000   0.000
 C2   N2 #3      C1 #2      H1       64  58  37   5     0     179.664     0.000   0.000   6.000   0.000
 C2   N2 #3      C6 #11     H6       64  58   1   5     0     178.389     0.000   0.000   0.000   0.000
 C2   N2 #3      C6 #11     H7       64  58   1   5     0     -61.608     0.000   0.000   0.000   0.000
 C2   N2 #3      C6 #11     H8       64  58   1   5     0      58.490     0.000   0.000   0.000   0.000
 C2   C3 #5      C4 #6      N5       64  63  37  40     0    -179.428     0.001   0.000   7.000   0.000
 C2   C3 #5      N3 #7      C5       64  63  39  63     0      -0.732     0.001   0.000   4.000   0.000
 C2   C3 #5      N3 #7      H2       64  63  39  23     0     178.145     0.004   0.000   4.000   0.000
 C2   N4 #9      C5 #8      N3       64  66  63  39     0       0.199     0.000   0.000   7.000   0.000
 C2   N4 #9      C5 #8      H5       64  66  63   5     0    -179.537     0.000   0.000   7.000   0.000
 C3   C2 #4      N2 #3      C6       63  64  58   1     0     179.694     0.000   0.000   6.000   0.000
 C3   C2 #4      N4 #9      C5       63  64  66  63     0      -0.693     0.001   0.000   7.000   0.000
 C3   C4 #6      N5 #10     H3       63  37  40  28     0    -170.082     0.119   0.000   4.000   0.000
 C3   C4 #6      N5 #10     H4       63  37  40  28     0     -26.479     0.795   0.000   4.000   0.000
 C3   N3 #7      C5 #8      N4       63  39  63  66     0       0.354     0.000   0.000   4.000   0.000
 C3   N3 #7      C5 #8      H5       63  39  63   5     0    -179.898     0.000   0.000   4.000   0.000
 C4   N1 #1      C1 #2      H1       37  38  37   5     0    -179.754     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      N4       37  63  64  66     0     179.856     0.000   0.000   7.000   0.000
 C4   C3 #5      N3 #7      C5       37  63  39  63     0    -179.501     0.000   0.000   4.000   0.000
 C4   C3 #5      N3 #7      H2       37  63  39  23     0      -0.624     0.000   0.000   4.000   0.000
 N3   C3 #5      C2 #4      N4       39  63  64  66     0       0.897     0.002   0.000   7.000   0.000
 N3   C3 #5      C4 #6      N5       39  63  37  40     0      -0.833     0.001   0.000   7.000   0.000
 N4   C2 #4      N2 #3      C6       66  64  58   1     0      -0.056     0.000   0.000   6.000   0.000
 N4   C5 #8      N3 #7      H2       66  63  39  23     0    -178.531     0.003   0.000   4.000   0.000
 C6   N2 #3      C1 #2      H1        1  58  37   5     0       0.161     0.000   0.000   6.000   0.000
 H2   N3 #7      C5 #8      H5       23  39  63   5     0       1.217     0.002   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.8327


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -78.429    15.396    30.494   -15.098   -95.630     1.805

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.728    3.005    4.538   -1.533  -29.696  3.995  0.065 
 C3 #5      C1 #2       2.644    6.589    9.217   -2.628   -7.301  4.193  0.068 
 C4 #6      N2 #3       2.794    2.172    3.424   -1.252   -5.601  3.975  0.064 
 N3 #7      N1 #1       3.673   -0.062    0.137   -0.199   -1.377  3.869  0.071 
 N3 #7      C1 #2       3.983   -0.067    0.098   -0.165    1.424  4.095  0.069 
 N3 #7      N2 #3       3.483   -0.026    0.241   -0.267   -0.365  3.846  0.070 
 C5 #8      N1 #1       4.466   -0.048    0.015   -0.063   -1.664  3.995  0.065 
 C5 #8      C1 #2       4.372   -0.064    0.040   -0.103    1.428  4.193  0.068 
 C5 #8      N2 #3       3.471    0.032    0.343   -0.310   -0.403  3.975  0.064 
 C5 #8      C4 #6       3.584    0.089    0.465   -0.377    1.026  4.193  0.068 
 N4 #9      N1 #1       4.080   -0.054    0.019   -0.073   28.181  3.680  0.072 
 N4 #9      C1 #2       3.608   -0.030    0.198   -0.229  -20.050  3.955  0.063 
 N4 #9      C4 #6       3.581   -0.023    0.218   -0.241  -15.898  3.955  0.063 
 N5 #10     C1 #2       3.574    0.016    0.325   -0.309  -32.224  4.055  0.068 
 N5 #10     N2 #3       4.165   -0.056    0.021   -0.077   11.062  3.791  0.071 
 N5 #10     C2 #4       3.694   -0.031    0.218   -0.249  -31.982  4.055  0.068 
 N5 #10     N3 #7       3.113    0.524    1.186   -0.662   -2.353  3.938  0.072 
 N5 #10     C5 #8       4.402   -0.056    0.023   -0.079   -2.450  4.055  0.068 
 C6 #11     N1 #1       3.722   -0.066    0.103   -0.170  -19.979  3.843  0.069 
 C6 #11     C3 #5       3.725   -0.034    0.205   -0.239   -4.880  4.075  0.067 
 C6 #11     C4 #6       4.247   -0.062    0.039   -0.101   15.462  4.075  0.067 
 C6 #11     C5 #8       4.236   -0.063    0.040   -0.103    1.380  4.075  0.067 
 C6 #11     N4 #9       2.977    0.553    1.203   -0.651  -22.698  3.795  0.067 
 H1 #12     C2 #4       3.287    0.019    0.143   -0.125    5.980  3.793  0.025 
 H1 #12     C3 #5       3.730   -0.024    0.030   -0.055   -1.997  3.793  0.025 
 H1 #12     C4 #6       3.289    0.018    0.142   -0.124    4.587  3.793  0.025 
 H1 #12     C6 #11      2.651    0.550    0.956   -0.406    6.750  3.599  0.028 
 H2 #13     C2 #4       3.160   -0.022    0.079   -0.102   11.190  3.403  0.031 
 H2 #13     C4 #6       2.942    0.027    0.188   -0.162    9.215  3.403  0.031 
 H3 #14     N1 #1       2.447   -0.017    0.029   -0.045  -24.734  2.540  0.018 
 H3 #14     C3 #5       3.289   -0.030    0.048   -0.078   -4.523  3.403  0.031 
 H4 #15     C3 #5       2.713    0.198    0.470   -0.272   -5.466  3.403  0.031 
 H4 #15     N3 #7       2.959   -0.006    0.132   -0.138    1.466  3.299  0.034 
 H4 #15     H2 #13      2.621   -0.022    0.021   -0.042   13.427  2.614  0.022 
 H5 #16     C2 #4       3.182    0.055    0.209   -0.154    6.175  3.793  0.025 
 H5 #16     C3 #5       3.247    0.031    0.166   -0.135   -1.718  3.793  0.025 
 H5 #16     H2 #13      2.545   -0.010    0.067   -0.077    3.887  2.792  0.021 
 H6 #17     C1 #2       2.556    1.287    1.912   -0.625    0.000  3.793  0.025 
 H6 #17     C2 #4       3.360    0.002    0.111   -0.108    0.000  3.793  0.025 
 H6 #17     H1 #12      2.283    0.239    0.477   -0.237    0.000  2.970  0.022 
 H7 #18     C1 #2       3.124    0.084    0.257   -0.173    0.000  3.793  0.025 
 H7 #18     C2 #4       2.748    0.589    0.984   -0.395    0.000  3.793  0.025 
 H7 #18     C3 #5       4.040   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H7 #18     N4 #9       2.961    0.010    0.165   -0.155    0.000  3.368  0.034 
 H8 #19     C1 #2       3.148    0.071    0.236   -0.165    0.000  3.793  0.025 
 H8 #19     C2 #4       2.728    0.641    1.055   -0.414    0.000  3.793  0.025 
 H8 #19     C3 #5       4.030   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H8 #19     N4 #9       2.920    0.025    0.195   -0.170    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIVNUT

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    O1 #2         7    N1 #3        40    N2 #4        10
 N3 #5        42    C1 #6         2    C2 #7         2    C3 #8         3
 C4 #9         2    C5 #10        2    C6 #11        1    C7 #12        1
 C8 #13        1    C9 #14        1    C10 #15       3    C11 #16       4
 C12 #17       1    H1 #18       28    H2 #19       28    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    O1 #2       O=CR   N1 #3       NC=C   N2 #4       NC=S
 N3 #5       NSP    C1 #6       C=C    C2 #7       C=C    C3 #8       C=OR
 C4 #9       C=C    C5 #10      C=C    C6 #11      CR     C7 #12      CR  
 C8 #13      CR     C9 #14      CR     C10 #15     C=SN   C11 #16     CSP 
 C12 #17     CR     H1 #18      HNCS   H2 #19      HNCS   H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    O1 #2     -0.570    N1 #3     -0.569    N2 #4     -0.800
 N3 #5     -0.557    C1 #6     -0.050    C2 #7     -0.124    C3 #8      0.541
 C4 #9     -0.124    C5 #10    -0.050    C6 #11     0.369    C7 #12     0.138
 C8 #13     0.261    C9 #14     0.000    C10 #15    0.379    C11 #16    0.357
 C12 #17    0.138    H1 #18     0.370    H2 #19     0.370    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     10.99905
 
 Bond Stretching          2.92412
 Angle Bending            6.12273
 Out-of-Plane Bending    -0.33803
 Stretch-Bend             0.98729
 Bond Torsion
     Rotatable Bonds      1.08670
     Ring Bonds          -1.20985
     Total Torsion       -0.12315
 Nonbonded
     vdW Repulsion       67.28327
     vdW Attraction     -38.86811
     Net vdW             28.41515
 Electrostatic          -26.98907
 
     RMS gradient =  3.56E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C10 #15       16    3     0      1.672    1.665    0.007     0.019     4.735
 O1 #2      C3 #8          7    3     0      1.229    1.222    0.007     0.048    12.950
 N1 #3      C1 #6         40    2     0      1.386    1.370    0.016     0.112     6.110
 N1 #3      C5 #10        40    2     0      1.386    1.370    0.016     0.104     6.110
 N1 #3      C6 #11        40    1     0      1.466    1.446    0.020     0.134     4.922
 N2 #4      C10 #15       10    3     0      1.370    1.369    0.001     0.000     5.829
 N2 #4      H1 #18        10   28     0      1.014    1.015   -0.001     0.000     6.663
 N2 #4      H2 #19        10   28     0      1.020    1.015    0.005     0.011     6.663
 N3 #5      C11 #16       42    4     0      1.161    1.160    0.001     0.001    16.582
 C1 #6      C2 #7          2    2     0      1.344    1.333    0.011     0.079     9.505
 C1 #6      H3 #20         2    5     0      1.088    1.083    0.005     0.008     5.170
 C2 #7      C3 #8          2    3     1      1.498    1.468    0.030     0.271     4.565
 C2 #7      C7 #12         2    1     0      1.519    1.482    0.037     0.406     4.539
 C3 #8      C4 #9          3    2     1      1.492    1.468    0.024     0.186     4.565
 C4 #9      C5 #10         2    2     0      1.341    1.333    0.008     0.041     9.505
 C4 #9      C12 #17        2    1     0      1.491    1.482    0.009     0.026     4.539
 C5 #10     H4 #21         2    5     0      1.087    1.083    0.004     0.006     5.170
 C6 #11     H5 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #11     H6 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #11     H7 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #12     C8 #13         1    1     0      1.556    1.508    0.048     0.629     4.258
 C7 #12     C9 #14         1    1     0      1.539    1.508    0.031     0.281     4.258
 C7 #12     H8 #25         1    5     0      1.101    1.093    0.008     0.020     4.766
 C8 #13     C10 #15        1    3     0      1.529    1.492    0.037     0.392     4.190
 C8 #13     C11 #16        1    4     0      1.478    1.459    0.019     0.122     4.707
 C8 #13     H9 #26         1    5     0      1.098    1.093    0.005     0.009     4.766
 C9 #14     H10 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #14     H11 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #14     H12 #29        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #17    H13 #30        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #17    H14 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #17    H15 #32        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.9241


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C5     2   40    2    0     118.188    120.651     -2.463      0.135      0.997
 C1   N1 #3      C6     2   40    1    0     120.724    118.873      1.851      0.074      0.998
 C5   N1 #3      C6     2   40    1    0     120.833    118.873      1.960      0.083      0.998
 C10  N2 #4      H1     3   10   28    0     118.943    120.277     -1.334      0.023      0.575
 C10  N2 #4      H2     3   10   28    0     121.367    120.277      1.090      0.015      0.575
 H1   N2 #4      H2    28   10   28    0     116.743    115.630      1.113      0.012      0.435
 N1   C1 #6      C2    40    2    2    0     125.149    126.830     -1.681      0.048      0.773
 N1   C1 #6      H3    40    2    5    0     113.923    112.322      1.601      0.032      0.568
 C2   C1 #6      H3     2    2    5    0     120.927    121.004     -0.077      0.000      0.535
 C1   C2 #7      C3     2    2    3    1     116.389    111.297      5.092      0.299      0.545
 C1   C2 #7      C7     2    2    1    0     123.206    122.141      1.065      0.017      0.672
 C3   C2 #7      C7     3    2    1    1     120.404    116.104      4.300      0.274      0.698
 O1   C3 #8      C2     7    3    2    1     120.910    122.623     -1.713      0.061      0.936
 O1   C3 #8      C4     7    3    2    1     120.817    122.623     -1.806      0.068      0.936
 C2   C3 #8      C4     2    3    2    2     118.257    112.562      5.695      0.666      0.976
 C3   C4 #9      C5     3    2    2    1     117.167    111.297      5.870      0.395      0.545
 C3   C4 #9      C12    3    2    1    1     117.985    116.104      1.881      0.053      0.698
 C5   C4 #9      C12    2    2    1    0     124.845    122.141      2.704      0.106      0.672
 N1   C5 #10     C4    40    2    2    0     124.604    126.830     -2.226      0.085      0.773
 N1   C5 #10     H4    40    2    5    0     114.409    112.322      2.087      0.053      0.568
 C4   C5 #10     H4     2    2    5    0     120.986    121.004     -0.018      0.000      0.535
 N1   C6 #11     H5    40    1    5    0     111.170    109.870      1.300      0.026      0.719
 N1   C6 #11     H6    40    1    5    0     111.221    109.870      1.351      0.028      0.719
 N1   C6 #11     H7    40    1    5    0     110.016    109.870      0.146      0.000      0.719
 H5   C6 #11     H6     5    1    5    0     107.242    108.836     -1.594      0.029      0.516
 H5   C6 #11     H7     5    1    5    0     108.558    108.836     -0.278      0.001      0.516
 H6   C6 #11     H7     5    1    5    0     108.531    108.836     -0.305      0.001      0.516
 C2   C7 #12     C8     2    1    1    0     115.386    109.445      5.941      0.546      0.736
 C2   C7 #12     C9     2    1    1    0     108.786    109.445     -0.659      0.007      0.736
 C2   C7 #12     H8     2    1    5    0     107.476    110.292     -2.816      0.112      0.632
 C8   C7 #12     C9     1    1    1    0     111.243    109.608      1.635      0.049      0.851
 C8   C7 #12     H8     1    1    5    0     107.471    110.549     -3.078      0.135      0.636
 C9   C7 #12     H8     1    1    5    0     105.991    110.549     -4.558      0.299      0.636
 C7   C8 #13     C10    1    1    3    0     112.885    107.517      5.368      0.472      0.777
 C7   C8 #13     C11    1    1    4    0     111.018    110.265      0.753      0.012      1.006
 C7   C8 #13     H9     1    1    5    0     108.656    110.549     -1.893      0.051      0.636
 C10  C8 #13     C11    3    1    4    0     110.694    109.850      0.844      0.016      1.019
 C10  C8 #13     H9     3    1    5    0     107.488    108.385     -0.897      0.012      0.650
 C11  C8 #13     H9     4    1    5    0     105.763    111.417     -5.654      0.448      0.615
 C7   C9 #14     H10    1    1    5    0     111.695    110.549      1.146      0.018      0.636
 C7   C9 #14     H11    1    1    5    0     111.218    110.549      0.669      0.006      0.636
 C7   C9 #14     H12    1    1    5    0     111.030    110.549      0.481      0.003      0.636
 H10  C9 #14     H11    5    1    5    0     107.753    108.836     -1.083      0.013      0.516
 H10  C9 #14     H12    5    1    5    0     107.828    108.836     -1.008      0.012      0.516
 H11  C9 #14     H12    5    1    5    0     107.114    108.836     -1.722      0.034      0.516
 S1   C10 #15    N2    16    3   10    0     118.828    123.150     -4.322      0.424      1.005
 S1   C10 #15    C8    16    3    1    0     125.191    119.986      5.205      0.543      0.949
 N2   C10 #15    C8    10    3    1    0     115.958    112.735      3.223      0.219      0.984
 N3   C11 #16    C8    42    4    1    0     177.890    180.000     -2.110      0.045      0.463
 C4   C12 #17    H13    2    1    5    0     111.738    110.292      1.446      0.029      0.632
 C4   C12 #17    H14    2    1    5    0     110.503    110.292      0.211      0.001      0.632
 C4   C12 #17    H15    2    1    5    0     110.553    110.292      0.261      0.001      0.632
 H13  C12 #17    H14    5    1    5    0     107.680    108.836     -1.156      0.015      0.516
 H13  C12 #17    H15    5    1    5    0     107.686    108.836     -1.150      0.015      0.516
 H14  C12 #17    H15    5    1    5    0     108.556    108.836     -0.280      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.1227


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #3      C5     2   40    2    0     118.188     -2.463      0.016     -0.030      0.300
 C5   N1 #3      C1     2   40    2    0     118.188     -2.463      0.016     -0.029      0.300
 C1   N1 #3      C6     2   40    1    0     120.724      1.851      0.016      0.023      0.300
 C6   N1 #3      C1     1   40    2    0     120.724      1.851      0.020      0.028      0.300
 C5   N1 #3      C6     2   40    1    0     120.833      1.960      0.016      0.023      0.300
 C6   N1 #3      C5     1   40    2    0     120.833      1.960      0.020      0.029      0.300
 C10  N2 #4      H1     3   10   28    0     118.943     -1.334      0.001      0.000      0.137
 H1   N2 #4      C10   28   10    3    0     118.943     -1.334     -0.001      0.000      0.066
 C10  N2 #4      H2     3   10   28    0     121.367      1.090      0.001      0.000      0.137
 H2   N2 #4      C10   28   10    3    0     121.367      1.090      0.005      0.001      0.066
 H1   N2 #4      H2    28   10   28    0     116.743      1.113     -0.001      0.000      0.081
 H2   N2 #4      H1    28   10   28    0     116.743      1.113      0.005      0.001      0.081
 N1   C1 #6      C2    40    2    2    0     125.149     -1.681      0.016     -0.027      0.390
 C2   C1 #6      N1     2    2   40    0     125.149     -1.681      0.011     -0.013      0.289
 N1   C1 #6      H3    40    2    5    0     113.923      1.601      0.016      0.030      0.463
 H3   C1 #6      N1     5    2   40    0     113.923      1.601      0.005      0.001      0.070
 C2   C1 #6      H3     2    2    5    0     120.927     -0.077      0.011      0.000      0.207
 H3   C1 #6      C2     5    2    2    0     120.927     -0.077      0.005      0.000      0.157
 C1   C2 #7      C3     2    2    3    2     116.389      5.092      0.011      0.022      0.155
 C3   C2 #7      C1     3    2    2    2     116.389      5.092      0.030      0.042      0.112
 C1   C2 #7      C7     2    2    1    0     123.206      1.065      0.011      0.006      0.207
 C7   C2 #7      C1     1    2    2    0     123.206      1.065      0.037      0.020      0.203
 C3   C2 #7      C7     3    2    1    2     120.404      4.300      0.030      0.093      0.292
 C7   C2 #7      C3     1    2    3    2     120.404      4.300      0.037      0.096      0.244
 O1   C3 #8      C2     7    3    2    1     120.910     -1.713      0.007     -0.025      0.794
 C2   C3 #8      O1     2    3    7    1     120.910     -1.713      0.030     -0.027      0.214
 O1   C3 #8      C4     7    3    2    1     120.817     -1.806      0.007     -0.026      0.794
 C4   C3 #8      O1     2    3    7    1     120.817     -1.806      0.024     -0.024      0.214
 C2   C3 #8      C4     2    3    2    3     118.257      5.695      0.030      0.127      0.300
 C4   C3 #8      C2     2    3    2    3     118.257      5.695      0.024      0.105      0.300
 C3   C4 #9      C5     3    2    2    2     117.167      5.870      0.024      0.040      0.112
 C5   C4 #9      C3     2    2    3    2     117.167      5.870      0.008      0.018      0.155
 C3   C4 #9      C12    3    2    1    2     117.985      1.881      0.024      0.034      0.292
 C12  C4 #9      C3     1    2    3    2     117.985      1.881      0.009      0.010      0.244
 C5   C4 #9      C12    2    2    1    0     124.845      2.704      0.008      0.011      0.207
 C12  C4 #9      C5     1    2    2    0     124.845      2.704      0.009      0.013      0.203
 N1   C5 #10     C4    40    2    2    0     124.604     -2.226      0.016     -0.034      0.390
 C4   C5 #10     N1     2    2   40    0     124.604     -2.226      0.008     -0.013      0.289
 N1   C5 #10     H4    40    2    5    0     114.409      2.087      0.016      0.038      0.463
 H4   C5 #10     N1     5    2   40    0     114.409      2.087      0.004      0.001      0.070
 C4   C5 #10     H4     2    2    5    0     120.986     -0.018      0.008      0.000      0.207
 H4   C5 #10     C4     5    2    2    0     120.986     -0.018      0.004      0.000      0.157
 N1   C6 #11     H5    40    1    5    0     111.170      1.300      0.020      0.022      0.335
 H5   C6 #11     N1     5    1   40    0     111.170      1.300      0.003      0.000      0.023
 N1   C6 #11     H6    40    1    5    0     111.221      1.351      0.020      0.023      0.335
 H6   C6 #11     N1     5    1   40    0     111.221      1.351      0.003      0.000      0.023
 N1   C6 #11     H7    40    1    5    0     110.016      0.146      0.020      0.002      0.335
 H7   C6 #11     N1     5    1   40    0     110.016      0.146      0.002      0.000      0.023
 H5   C6 #11     H6     5    1    5    0     107.242     -1.594      0.003     -0.001      0.115
 H6   C6 #11     H5     5    1    5    0     107.242     -1.594      0.003     -0.001      0.115
 H5   C6 #11     H7     5    1    5    0     108.558     -0.278      0.003      0.000      0.115
 H7   C6 #11     H5     5    1    5    0     108.558     -0.278      0.002      0.000      0.115
 H6   C6 #11     H7     5    1    5    0     108.531     -0.305      0.003      0.000      0.115
 H7   C6 #11     H6     5    1    5    0     108.531     -0.305      0.002      0.000      0.115
 C2   C7 #12     C8     2    1    1    0     115.386      5.941      0.037      0.108      0.197
 C8   C7 #12     C2     1    1    2    0     115.386      5.941      0.048      0.096      0.136
 C2   C7 #12     C9     2    1    1    0     108.786     -0.659      0.037     -0.012      0.197
 C9   C7 #12     C2     1    1    2    0     108.786     -0.659      0.031     -0.007      0.136
 C2   C7 #12     H8     2    1    5    0     107.476     -2.816      0.037     -0.061      0.234
 H8   C7 #12     C2     5    1    2    0     107.476     -2.816      0.008     -0.005      0.088
 C8   C7 #12     C9     1    1    1    0     111.243      1.635      0.048      0.040      0.206
 C9   C7 #12     C8     1    1    1    0     111.243      1.635      0.031      0.026      0.206
 C8   C7 #12     H8     1    1    5    0     107.471     -3.078      0.048     -0.083      0.227
 H8   C7 #12     C8     5    1    1    0     107.471     -3.078      0.008     -0.004      0.070
 C9   C7 #12     H8     1    1    5    0     105.991     -4.558      0.031     -0.081      0.227
 H8   C7 #12     C9     5    1    1    0     105.991     -4.558      0.008     -0.006      0.070
 C7   C8 #13     C10    1    1    3    0     112.885      5.368      0.048      0.135      0.211
 C10  C8 #13     C7     3    1    1    0     112.885      5.368      0.037      0.046      0.092
 C7   C8 #13     C11    1    1    4    0     111.018      0.753      0.048      0.027      0.300
 C11  C8 #13     C7     4    1    1    0     111.018      0.753      0.019      0.011      0.300
 C7   C8 #13     H9     1    1    5    0     108.656     -1.893      0.048     -0.051      0.227
 H9   C8 #13     C7     5    1    1    0     108.656     -1.893      0.005     -0.002      0.070
 C10  C8 #13     C11    3    1    4    0     110.694      0.844      0.037      0.024      0.300
 C11  C8 #13     C10    4    1    3    0     110.694      0.844      0.019      0.012      0.300
 C10  C8 #13     H9     3    1    5    0     107.488     -0.897      0.037     -0.013      0.157
 H9   C8 #13     C10    5    1    3    0     107.488     -0.897      0.005     -0.001      0.115
 C11  C8 #13     H9     4    1    5    0     105.763     -5.654      0.019     -0.082      0.300
 H9   C8 #13     C11    5    1    4    0     105.763     -5.654      0.005     -0.007      0.100
 C7   C9 #14     H10    1    1    5    0     111.695      1.146      0.031      0.020      0.227
 H10  C9 #14     C7     5    1    1    0     111.695      1.146      0.002      0.000      0.070
 C7   C9 #14     H11    1    1    5    0     111.218      0.669      0.031      0.012      0.227
 H11  C9 #14     C7     5    1    1    0     111.218      0.669      0.002      0.000      0.070
 C7   C9 #14     H12    1    1    5    0     111.030      0.481      0.031      0.009      0.227
 H12  C9 #14     C7     5    1    1    0     111.030      0.481      0.003      0.000      0.070
 H10  C9 #14     H11    5    1    5    0     107.753     -1.083      0.002     -0.001      0.115
 H11  C9 #14     H10    5    1    5    0     107.753     -1.083      0.002     -0.001      0.115
 H10  C9 #14     H12    5    1    5    0     107.828     -1.008      0.002     -0.001      0.115
 H12  C9 #14     H10    5    1    5    0     107.828     -1.008      0.003     -0.001      0.115
 H11  C9 #14     H12    5    1    5    0     107.114     -1.722      0.002     -0.001      0.115
 H12  C9 #14     H11    5    1    5    0     107.114     -1.722      0.003     -0.002      0.115
 S1   C10 #15    N2    16    3   10    0     118.828     -4.322      0.007     -0.040      0.500
 N2   C10 #15    S1    10    3   16    0     118.828     -4.322      0.001     -0.003      0.300
 S1   C10 #15    C8    16    3    1    0     125.191      5.205      0.007      0.049      0.500
 C8   C10 #15    S1     1    3   16    0     125.191      5.205      0.037      0.147      0.300
 N2   C10 #15    C8    10    3    1    0     115.958      3.223      0.001      0.006      0.732
 C8   C10 #15    N2     1    3   10    0     115.958      3.223      0.037      0.068      0.223
 C4   C12 #17    H13    2    1    5    0     111.738      1.446      0.009      0.008      0.234
 H13  C12 #17    C4     5    1    2    0     111.738      1.446      0.002      0.001      0.088
 C4   C12 #17    H14    2    1    5    0     110.503      0.211      0.009      0.001      0.234
 H14  C12 #17    C4     5    1    2    0     110.503      0.211      0.002      0.000      0.088
 C4   C12 #17    H15    2    1    5    0     110.553      0.261      0.009      0.001      0.234
 H15  C12 #17    C4     5    1    2    0     110.553      0.261      0.002      0.000      0.088
 H13  C12 #17    H14    5    1    5    0     107.680     -1.156      0.002     -0.001      0.115
 H14  C12 #17    H13    5    1    5    0     107.680     -1.156      0.002     -0.001      0.115
 H13  C12 #17    H15    5    1    5    0     107.686     -1.150      0.002     -0.001      0.115
 H15  C12 #17    H13    5    1    5    0     107.686     -1.150      0.002     -0.001      0.115
 H14  C12 #17    H15    5    1    5    0     108.556     -0.280      0.002      0.000      0.115
 H15  C12 #17    H14    5    1    5    0     108.556     -0.280      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9873


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C5   C6 #11         2 40  2  1         4.950      -0.003     -0.005
 C1   N1   C6   C5 #10         2 40  1  2        -5.075      -0.003     -0.005
 C5   N1   C6   C1 #6          2 40  1  2         5.081      -0.003     -0.005
 C10  N2   H1   H2 #19         3 10 28 28       -17.028      -0.121     -0.019
 C10  N2   H2   H1 #18         3 10 28 28        17.465      -0.127     -0.019
 H1   N2   H2   C10 #15       28 10 28  3       -16.675      -0.116     -0.019
 N1   C1   C2   H3 #20        40  2  2  5        -0.252       0.000      0.012
 N1   C1   H3   C2 #7         40  2  5  2         0.226       0.000      0.012
 C2   C1   H3   N1 #3          2  2  5 40        -0.240       0.000      0.012
 C1   C2   C3   C7 #12         2  2  3  1         0.298       0.000      0.026
 C1   C2   C7   C3 #8          2  2  1  3        -0.319       0.000      0.026
 C3   C2   C7   C1 #6          3  2  1  2         0.309       0.000      0.026
 O1   C3   C2   C4 #9          7  3  2  2         1.265       0.005      0.130
 O1   C3   C4   C2 #7          7  3  2  2        -1.264       0.005      0.130
 C2   C3   C4   O1 #2          2  3  2  7         1.232       0.004      0.130
 C3   C4   C5   C12 #17        3  2  2  1         0.494       0.000      0.026
 C3   C4   C12  C5 #10         3  2  1  2        -0.497       0.000      0.026
 C5   C4   C12  C3 #8          2  2  1  3         0.535       0.000      0.026
 N1   C5   C4   H4 #21        40  2  2  5        -0.269       0.000      0.012
 N1   C5   H4   C4 #9         40  2  5  2         0.243       0.000      0.012
 C4   C5   H4   N1 #3          2  2  5 40        -0.258       0.000      0.012
 S1   C10  N2   C8 #13        16  3 10  1        -1.498       0.006      0.130
 S1   C10  C8   N2 #4         16  3  1 10         1.606       0.007      0.130
 N2   C10  C8   S1 #1         10  3  1 16        -1.459       0.006      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3380


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C10 #15    N2 #4      H1       16   3  10  28     0       3.823     0.027   0.000   6.000   0.000
 S1   C10 #15    N2 #4      H2       16   3  10  28     0     163.766     0.469   0.000   6.000   0.000
 S1   C10 #15    C8 #13     C7       16   3   1   1     0     -70.966     0.382   0.000   0.400   0.300
 S1   C10 #15    C8 #13     C11      16   3   1   4     0      54.175     0.270   0.000   0.400   0.300
 S1   C10 #15    C8 #13     H9       16   3   1   5     0     169.230     0.037   0.000   0.400   0.300
 O1   C3 #8      C2 #7      C1        7   3   2   2     1    -174.037     0.022   0.362   1.978   0.000
 O1   C3 #8      C2 #7      C7        7   3   2   1     1       5.618    -0.692  -0.401   2.028  -0.318
 O1   C3 #8      C4 #9      C5        7   3   2   2     1     174.400     0.020   0.362   1.978   0.000
 O1   C3 #8      C4 #9      C12       7   3   2   1     1      -5.041    -0.697  -0.401   2.028  -0.318
 N1   C1 #6      C2 #7      C3       40   2   2   3     0      -0.826     0.002   0.000  12.000   0.000
 N1   C1 #6      C2 #7      C7       40   2   2   1     0     179.530     0.001   0.000  12.000   0.000
 N1   C5 #10     C4 #9      C3       40   2   2   3     0       0.020     0.000   0.000  12.000   0.000
 N1   C5 #10     C4 #9      C12      40   2   2   1     0     179.418     0.001   0.000  12.000   0.000
 N2   C10 #15    C8 #13     C7       10   3   1   1     0     107.248     1.927  -0.927   1.112   1.388
 N2   C10 #15    C8 #13     C11      10   3   1   4     0    -127.610     0.539   0.000   0.400   0.300
 N2   C10 #15    C8 #13     H9       10   3   1   5     0     -12.556    -0.296  -0.412   0.693   0.087
 C1   N1 #3      C5 #10     C4        2  40   2   2     0       3.741     0.016   0.000   3.700   0.000
 C1   N1 #3      C5 #10     H4        2  40   2   5     0    -176.554     0.013   0.000   3.700   0.000
 C1   N1 #3      C6 #11     H5        2  40   1   5     0     -34.033     0.099   0.000   0.000   0.250
 C1   N1 #3      C6 #11     H6        2  40   1   5     0    -153.463     0.102   0.000   0.000   0.250
 C1   N1 #3      C6 #11     H7        2  40   1   5     0      86.252     0.101   0.000   0.000   0.250
 C1   C2 #7      C3 #8      C4        2   2   3   2     1       4.527     0.016   0.000   2.500   0.000
 C1   C2 #7      C7 #12     C8        2   2   1   1     0     127.741    -0.529  -0.494   0.274  -0.630
 C1   C2 #7      C7 #12     C9        2   2   1   1     0    -106.454    -0.479  -0.494   0.274  -0.630
 C1   C2 #7      C7 #12     H8        2   2   1   5     0       7.887    -0.022   0.501  -0.410  -0.535
 C2   C1 #6      N1 #3      C5        2   2  40   2     0      -3.297     0.012   0.000   3.700   0.000
 C2   C1 #6      N1 #3      C6        2   2  40   1     0    -177.537     0.007   0.000   3.700   0.000
 C2   C3 #8      C4 #9      C5        2   3   2   2     1      -4.165     0.013   0.000   2.500   0.000
 C2   C3 #8      C4 #9      C12       2   3   2   1     1     176.394     0.010   0.000   2.500   0.000
 C2   C7 #12     C8 #13     C10       2   1   1   3     0     -43.090     0.055   0.000   0.000   0.300
 C2   C7 #12     C8 #13     C11       2   1   1   4     0    -168.056     0.028   0.000   0.000   0.300
 C2   C7 #12     C8 #13     H9        2   1   1   5     0      76.038    -0.164   0.321  -0.411   0.144
 C2   C7 #12     C9 #14     H10       2   1   1   5     0     -68.876    -0.132   0.321  -0.411   0.144
 C2   C7 #12     C9 #14     H11       2   1   1   5     0     170.694     0.000   0.321  -0.411   0.144
 C2   C7 #12     C9 #14     H12       2   1   1   5     0      51.520     0.015   0.321  -0.411   0.144
 C3   C2 #7      C1 #6      H3        3   2   2   5     0     179.468     0.001   0.000  12.000   0.000
 C3   C2 #7      C7 #12     C8        3   2   1   1     2     -51.889     0.000   0.000   0.000   0.000
 C3   C2 #7      C7 #12     C9        3   2   1   1     2      73.916     0.000   0.000   0.000   0.000
 C3   C2 #7      C7 #12     H8        3   2   1   5     2    -171.743    -0.005   0.000   0.000  -0.108
 C3   C4 #9      C5 #10     H4        3   2   2   5     0    -179.667     0.000   0.000  12.000   0.000
 C3   C4 #9      C12 #17    H13       3   2   1   5     2    -179.726     0.000   0.000   0.000  -0.108
 C3   C4 #9      C12 #17    H14       3   2   1   5     2     -59.847     0.000   0.000   0.000  -0.108
 C3   C4 #9      C12 #17    H15       3   2   1   5     2      60.355     0.000   0.000   0.000  -0.108
 C4   C3 #8      C2 #7      C7        2   3   2   1     1    -175.818     0.013   0.000   2.500   0.000
 C4   C5 #10     N1 #3      C6        2   2  40   1     0     177.974     0.005   0.000   3.700   0.000
 C5   N1 #3      C1 #6      H3        2  40   2   5     0     176.427     0.014   0.000   3.700   0.000
 C5   N1 #3      C6 #11     H5        2  40   1   5     0     151.880     0.113   0.000   0.000   0.250
 C5   N1 #3      C6 #11     H6        2  40   1   5     0      32.450     0.109   0.000   0.000   0.250
 C5   N1 #3      C6 #11     H7        2  40   1   5     0     -87.834     0.111   0.000   0.000   0.250
 C5   C4 #9      C12 #17    H13       2   2   1   5     0       0.880    -0.034   0.501  -0.410  -0.535
 C5   C4 #9      C12 #17    H14       2   2   1   5     0     120.759    -0.715   0.501  -0.410  -0.535
 C5   C4 #9      C12 #17    H15       2   2   1   5     0    -119.039    -0.719   0.501  -0.410  -0.535
 C6   N1 #3      C1 #6      H3        1  40   2   5     0       2.187     0.005   0.000   3.700   0.000
 C6   N1 #3      C5 #10     H4        1  40   2   5     0      -2.321     0.006   0.000   3.700   0.000
 C7   C2 #7      C1 #6      H3        1   2   2   5     0      -0.176     0.000   0.000  12.000   0.000
 C8   C7 #12     C9 #14     H10       1   1   1   5     0      59.300     0.017   0.639  -0.630   0.264
 C8   C7 #12     C9 #14     H11       1   1   1   5     0     -61.130    -0.009   0.639  -0.630   0.264
 C8   C7 #12     C9 #14     H12       1   1   1   5     0     179.696     0.000   0.639  -0.630   0.264
 C8   C10 #15    N2 #4      H1        1   3  10  28     0    -174.511     0.080  -0.294   5.805   1.342
 C8   C10 #15    N2 #4      H2        1   3  10  28     0     -14.568     1.234  -0.294   5.805   1.342
 C9   C7 #12     C8 #13     C10       1   1   1   3     0    -167.626     0.008   0.066  -0.156   0.143
 C9   C7 #12     C8 #13     C11       1   1   1   4     0      67.409     0.011   0.000   0.000   0.300
 C9   C7 #12     C8 #13     H9        1   1   1   5     0     -48.497     0.201   0.639  -0.630   0.264
 C10  C8 #13     C7 #12     H8        3   1   1   5     0      76.766    -0.102  -0.256   0.058   0.000
 C11  C8 #13     C7 #12     H8        4   1   1   5     0     -48.200     0.028   0.000   0.000   0.300
 C12  C4 #9      C5 #10     H4        1   2   2   5     0      -0.269     0.000   0.000  12.000   0.000
 H8   C7 #12     C8 #13     H9        5   1   1   5     0    -164.106    -0.047   0.284  -1.386   0.314
 H8   C7 #12     C9 #14     H10       5   1   1   5     0     175.818    -0.003   0.284  -1.386   0.314
 H8   C7 #12     C9 #14     H11       5   1   1   5     0      55.389    -0.712   0.284  -1.386   0.314
 H8   C7 #12     C9 #14     H12       5   1   1   5     0     -63.785    -0.908   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.1231


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     2.513    28.415    67.283   -38.868   -26.989     1.087

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       4.829   -0.067    0.019   -0.086   14.741  4.258  0.098 
 N1 #3      S1 #1       5.089   -0.070    0.016   -0.086   13.974  4.358  0.119 
 N1 #3      O1 #2       4.042   -0.057    0.024   -0.081   26.327  3.717  0.070 
 N2 #4      O1 #2       2.996    0.364    0.931   -0.567   49.712  3.717  0.070 
 N3 #5      S1 #1       3.998   -0.067    0.351   -0.417   17.368  4.358  0.119 
 C1 #6      S1 #1       4.173   -0.099    0.294   -0.394    1.494  4.459  0.128 
 C1 #6      O1 #2       3.538   -0.020    0.216   -0.236    1.978  3.916  0.061 
 C1 #6      N2 #4       4.355   -0.058    0.027   -0.085    3.015  4.055  0.068 
 C2 #7      S1 #1       3.844    0.123    0.794   -0.672    4.012  4.459  0.128 
 C2 #7      N2 #4       3.477    0.080    0.449   -0.369    9.325  4.055  0.068 
 C3 #8      S1 #1       4.594   -0.111    0.066   -0.178  -14.706  4.387  0.120 
 C3 #8      N1 #3       2.815    1.951    3.170   -1.219  -26.771  3.938  0.070 
 C3 #8      N2 #4       3.299    0.162    0.602   -0.440  -42.925  3.938  0.070 
 C4 #9      N2 #4       4.270   -0.062    0.035   -0.097    7.613  4.055  0.068 
 C4 #9      C1 #6       2.805    3.817    5.625   -1.808    0.540  4.193  0.068 
 C5 #10     O1 #2       3.538   -0.020    0.216   -0.236    1.978  3.916  0.061 
 C5 #10     C2 #7       2.818    3.654    5.412   -1.758    0.538  4.193  0.068 
 C6 #11     C2 #7       3.745   -0.039    0.192   -0.231   -2.999  4.075  0.067 
 C6 #11     C3 #8       4.281   -0.057    0.025   -0.081   15.317  3.961  0.068 
 C6 #11     C4 #9       3.739   -0.038    0.196   -0.233   -3.004  4.075  0.067 
 C7 #12     S1 #1       3.499    0.698    1.701   -1.003   -3.685  4.372  0.118 
 C7 #12     O1 #2       2.911    0.632    1.316   -0.684   -6.626  3.747  0.067 
 C7 #12     N1 #3       3.824   -0.069    0.094   -0.163   -5.057  3.914  0.070 
 C7 #12     N2 #4       3.477    0.002    0.304   -0.302   -7.806  3.914  0.070 
 C7 #12     N3 #5       3.502   -0.009    0.279   -0.288   -5.398  3.914  0.070 
 C7 #12     C4 #9       3.964   -0.065    0.094   -0.159   -1.062  4.075  0.067 
 C7 #12     C5 #10      4.336   -0.059    0.030   -0.089   -0.523  4.075  0.067 
 C8 #13     O1 #2       2.969    0.465    1.067   -0.603  -16.365  3.747  0.067 
 C8 #13     C1 #6       3.702   -0.028    0.221   -0.249   -0.866  4.075  0.067 
 C8 #13     C3 #8       3.173    0.395    0.967   -0.572   10.916  3.961  0.068 
 C8 #13     C4 #9       4.607   -0.046    0.013   -0.059   -2.304  4.075  0.067 
 C9 #14     S1 #1       4.969   -0.080    0.022   -0.102    0.000  4.372  0.118 
 C9 #14     O1 #2       3.301    0.016    0.320   -0.304    0.000  3.747  0.067 
 C9 #14     N3 #5       3.818   -0.068    0.096   -0.164    0.000  3.914  0.070 
 C9 #14     C1 #6       3.447    0.120    0.515   -0.395    0.000  4.075  0.067 
 C9 #14     C3 #8       3.230    0.284    0.794   -0.510    0.000  3.961  0.068 
 C9 #14     C4 #9       4.533   -0.049    0.017   -0.066    0.000  4.075  0.067 
 C10 #15    O1 #2       3.342    0.008    0.299   -0.291  -21.151  3.776  0.066 
 C10 #15    N3 #5       3.504   -0.001    0.298   -0.298  -14.796  3.938  0.070 
 C10 #15    C1 #6       3.807   -0.048    0.168   -0.216   -1.632  4.095  0.067 
 C10 #15    C2 #7       2.982    1.510    2.552   -1.042   -3.854  4.095  0.067 
 C10 #15    C3 #8       3.403    0.091    0.469   -0.378   19.726  3.984  0.068 
 C10 #15    C4 #9       4.579   -0.049    0.016   -0.064   -3.366  4.095  0.067 
 C10 #15    C9 #14      3.915   -0.068    0.079   -0.146    0.000  3.961  0.068 
 C11 #16    S1 #1       3.265    2.563    4.423   -1.860  -10.194  4.445  0.127 
 C11 #16    O1 #2       4.345   -0.045    0.015   -0.060  -15.380  3.889  0.062 
 C11 #16    N2 #4       3.541    0.023    0.341   -0.318  -19.812  4.032  0.068 
 C11 #16    C2 #7       3.871   -0.047    0.175   -0.222   -2.808  4.174  0.068 
 C11 #16    C3 #8       4.607   -0.046    0.013   -0.060   13.779  4.073  0.067 
 C11 #16    C9 #14      3.071    0.909    1.716   -0.807    0.000  4.053  0.067 
 C12 #17    O1 #2       2.836    0.918    1.727   -0.809   -6.799  3.747  0.067 
 C12 #17    N1 #3       3.804   -0.068    0.101   -0.168   -5.083  3.914  0.070 
 C12 #17    C1 #6       4.295   -0.061    0.034   -0.094   -0.528  4.075  0.067 
 C12 #17    C2 #7       3.919   -0.063    0.109   -0.172   -1.074  4.075  0.067 
 H1 #18     S1 #1       2.730   -0.022    0.063   -0.085  -12.595  2.912  0.028 
 H1 #18     C8 #13      3.393   -0.032    0.021   -0.053    6.986  3.276  0.033 
 H2 #19     O1 #2       2.244   -0.011    0.055   -0.066  -30.533  2.443  0.019 
 H2 #19     C2 #7       3.407   -0.031    0.031   -0.062   -4.399  3.403  0.031 
 H2 #19     C3 #8       2.841    0.032    0.205   -0.173   22.998  3.299  0.033 
 H2 #19     C7 #12      3.530   -0.028    0.013   -0.040    4.742  3.276  0.033 
 H2 #19     C8 #13      2.634    0.180    0.452   -0.272    8.961  3.276  0.033 
 H3 #20     S1 #1       4.155   -0.038    0.038   -0.077   -4.502  4.159  0.038 
 H3 #20     C3 #8       3.431   -0.023    0.057   -0.080    5.808  3.633  0.027 
 H3 #20     C4 #9       3.887   -0.024    0.018   -0.042   -1.566  3.793  0.025 
 H3 #20     C5 #10      3.326    0.009    0.125   -0.116   -0.553  3.793  0.025 
 H3 #20     C6 #11      2.590    0.727    1.198   -0.471    5.223  3.599  0.028 
 H3 #20     C7 #12      2.755    0.330    0.647   -0.317    1.840  3.599  0.028 
 H3 #20     C9 #14      3.670   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H4 #21     C1 #6       3.330    0.008    0.123   -0.115   -0.553  3.793  0.025 
 H4 #21     C2 #7       3.900   -0.024    0.017   -0.041   -1.561  3.793  0.025 
 H4 #21     C3 #8       3.431   -0.023    0.057   -0.080    5.808  3.633  0.027 
 H4 #21     C6 #11      2.600    0.694    1.153   -0.459    5.202  3.599  0.028 
 H4 #21     C12 #17     2.768    0.310    0.618   -0.308    1.832  3.599  0.028 
 H5 #22     C1 #6       2.655    0.869    1.360   -0.492    0.000  3.793  0.025 
 H5 #22     C2 #7       3.983   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H5 #22     C5 #10      3.349    0.004    0.115   -0.110    0.000  3.793  0.025 
 H5 #22     H3 #20      2.360    0.144    0.335   -0.192    0.000  2.970  0.022 
 H6 #23     C1 #6       3.354    0.003    0.113   -0.109    0.000  3.793  0.025 
 H6 #23     C4 #9       3.976   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H6 #23     C5 #10      2.651    0.885    1.381   -0.497    0.000  3.793  0.025 
 H6 #23     H4 #21      2.359    0.145    0.337   -0.192    0.000  2.970  0.022 
 H7 #24     C1 #6       2.969    0.208    0.449   -0.241    0.000  3.793  0.025 
 H7 #24     C5 #10      2.981    0.195    0.430   -0.234    0.000  3.793  0.025 
 H7 #24     H3 #20      2.977   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H7 #24     H4 #21      3.008   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H8 #25     S1 #1       3.320    0.234    0.562   -0.328    0.000  4.159  0.038 
 H8 #25     N3 #5       3.423   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H8 #25     C1 #6       2.590    1.126    1.701   -0.575    0.000  3.793  0.025 
 H8 #25     C3 #8       3.500   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H8 #25     C10 #15     2.926    0.145    0.368   -0.224    0.000  3.633  0.027 
 H8 #25     C11 #16     2.629    0.904    1.412   -0.508    0.000  3.763  0.025 
 H8 #25     H3 #20      2.367    0.136    0.324   -0.188    0.000  2.970  0.022 
 H9 #26     S1 #1       3.708   -0.002    0.158   -0.161    0.000  4.159  0.038 
 H9 #26     O1 #2       2.431    0.656    1.158   -0.502    0.000  3.280  0.036 
 H9 #26     N2 #4       2.479    1.125    1.744   -0.619    0.000  3.563  0.030 
 H9 #26     N3 #5       3.114    0.014    0.157   -0.143    0.000  3.563  0.030 
 H9 #26     C2 #7       2.970    0.208    0.448   -0.240    0.000  3.793  0.025 
 H9 #26     C3 #8       3.048    0.062    0.234   -0.172    0.000  3.633  0.027 
 H9 #26     C9 #14      2.690    0.457    0.827   -0.370    0.000  3.599  0.028 
 H9 #26     H2 #19      2.248    0.112    0.285   -0.173    0.000  2.792  0.021 
 H9 #26     H8 #25      3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #27    O1 #2       2.771    0.067    0.284   -0.217    0.000  3.280  0.036 
 H10 #27    C1 #6       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H10 #27    C2 #7       2.823    0.423    0.756   -0.333    0.000  3.793  0.025 
 H10 #27    C3 #8       3.029    0.071    0.250   -0.179    0.000  3.633  0.027 
 H10 #27    C8 #13      2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H10 #27    C11 #16     3.478   -0.016    0.067   -0.084    0.000  3.763  0.025 
 H10 #27    H8 #25      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #27    H9 #26      2.500    0.044    0.176   -0.132    0.000  2.970  0.022 
 H11 #28    N3 #5       3.210   -0.008    0.109   -0.117    0.000  3.563  0.030 
 H11 #28    C2 #7       3.447   -0.010    0.081   -0.092    0.000  3.793  0.025 
 H11 #28    C8 #13      2.821    0.233    0.505   -0.272    0.000  3.599  0.028 
 H11 #28    C11 #16     2.770    0.496    0.860   -0.364    0.000  3.763  0.025 
 H11 #28    H8 #25      2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H11 #28    H9 #26      3.015   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H12 #29    C1 #6       3.284    0.019    0.145   -0.125    0.000  3.793  0.025 
 H12 #29    C2 #7       2.673    0.806    1.276   -0.471    0.000  3.793  0.025 
 H12 #29    C3 #8       3.501   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H12 #29    C8 #13      3.514   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H12 #29    H8 #25      2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H13 #30    C3 #8       3.492   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H13 #30    C5 #10      2.664    0.838    1.319   -0.481    0.000  3.793  0.025 
 H13 #30    H4 #21      2.465    0.063    0.208   -0.145    0.000  2.970  0.022 
 H14 #31    O1 #2       2.857    0.021    0.199   -0.178    0.000  3.280  0.036 
 H14 #31    C3 #8       2.839    0.239    0.511   -0.272    0.000  3.633  0.027 
 H14 #31    C5 #10      3.223    0.039    0.180   -0.142    0.000  3.793  0.025 
 H15 #32    O1 #2       2.806    0.046    0.246   -0.200    0.000  3.280  0.036 
 H15 #32    C3 #8       2.844    0.233    0.502   -0.269    0.000  3.633  0.027 
 H15 #32    C5 #10      3.215    0.042    0.186   -0.144    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIVRAD

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    O1 #2         7    N1 #3        65    N2 #4        10
 N3 #5        10    C1 #6        64    C2 #7        64    C3 #8        63
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13        3    C9 #14        1    C10 #15       1    C11 #16       1
 C12 #17       1    H1 #18       28    H2 #19       28    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   O1 #2       O=CN   N1 #3       N5A    N2 #4       NC=O
 N3 #5       NC=O   C1 #6       C5B    C2 #7       C5B    C3 #8       C5A 
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CONN   C9 #14      CR     C10 #15     CR     C11 #16     CR  
 C12 #17     CR     H1 #18      HNCO   H2 #19      HNCO   H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.181    O1 #2     -0.570    N1 #3     -0.510    N2 #4     -0.493
 N3 #5     -0.730    C1 #6      0.352    C2 #7      0.000    C3 #8      0.040
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.150
 C8 #13     0.690    C9 #14     0.300    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.370    H2 #19     0.370    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -71.32750
 
 Bond Stretching          3.07659
 Angle Bending           10.14684
 Out-of-Plane Bending    -0.61968
 Stretch-Bend            -1.96252
 Bond Torsion
     Rotatable Bonds     -4.98363
     Ring Bonds           0.00350
     Total Torsion       -4.98012
 Nonbonded
     vdW Repulsion       51.00288
     vdW Attraction     -27.85981
     Net vdW             23.14307
 Electrostatic         -100.13168
 
     RMS gradient =  6.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #3         44   65     0      1.648    1.684   -0.036     0.346     3.374
 S1 #1      C3 #8         44   63     0      1.715    1.717   -0.002     0.002     3.589
 O1 #2      C8 #13         7    3     0      1.230    1.222    0.008     0.058    12.950
 N1 #3      C1 #6         65   64     0      1.333    1.335   -0.002     0.002     8.258
 N2 #4      C1 #6         10   64     0      1.388    1.376    0.012     0.056     5.952
 N2 #4      C8 #13        10    3     0      1.361    1.369   -0.008     0.027     5.829
 N2 #4      H1 #18        10   28     0      1.008    1.015   -0.007     0.023     6.663
 N3 #5      C8 #13        10    3     0      1.360    1.369   -0.009     0.035     5.829
 N3 #5      C9 #14        10    1     0      1.445    1.436    0.009     0.027     4.664
 N3 #5      H2 #19        10   28     0      1.017    1.015    0.002     0.002     6.663
 C1 #6      C2 #7         64   64     0      1.454    1.418    0.036     0.370     4.313
 C2 #7      C3 #8         64   63     0      1.397    1.377    0.020     0.204     7.118
 C2 #7      C7 #12        64   37     0      1.419    1.379    0.040     0.657     6.161
 C3 #8      C4 #9         63   37     0      1.405    1.372    0.033     0.451     6.095
 C4 #9      C5 #10        37   37     0      1.396    1.374    0.022     0.190     5.573
 C4 #9      H3 #20        37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #10     C6 #11        37   37     0      1.389    1.374    0.015     0.088     5.573
 C5 #10     H4 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #11     C7 #12        37   37     0      1.400    1.374    0.026     0.253     5.573
 C6 #11     H5 #22        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #12     H6 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #14     C10 #15        1    1     0      1.525    1.508    0.017     0.083     4.258
 C9 #14     H7 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #14     H8 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #15    C11 #16        1    1     0      1.527    1.508    0.019     0.112     4.258
 C10 #15    H9 #26         1    5     0      1.097    1.093    0.004     0.006     4.766
 C10 #15    H10 #27        1    5     0      1.097    1.093    0.004     0.006     4.766
 C11 #16    C12 #17        1    1     0      1.520    1.508    0.012     0.045     4.258
 C11 #16    H11 #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #16    H12 #29        1    5     0      1.096    1.093    0.003     0.004     4.766
 C12 #17    H13 #30        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #17    H14 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #17    H15 #32        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.0766


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C3    65   44   63    0      96.563     94.137      2.426      0.287      2.261
 S1   N1 #3      C1    44   65   64    0     109.688    103.829      5.859      1.032      1.430
 C1   N2 #4      C8    64   10    3    0     129.454    117.574     11.880      2.974      1.048
 C1   N2 #4      H1    64   10   28    0     117.437    117.575     -0.138      0.000      0.643
 C8   N2 #4      H1     3   10   28    0     113.087    120.277     -7.190      0.684      0.575
 C8   N3 #5      C9     3   10    1    0     121.908    119.600      2.308      0.094      0.821
 C8   N3 #5      H2     3   10   28    0     114.586    120.277     -5.691      0.424      0.575
 C9   N3 #5      H2     1   10   28    0     118.658    120.066     -1.408      0.024      0.552
 N1   C1 #6      N2    65   64   10    0     122.571    124.788     -2.217      0.111      1.016
 N1   C1 #6      C2    65   64   64    0     115.566    113.570      1.996      0.079      0.916
 N2   C1 #6      C2    10   64   64    0     121.857    125.735     -3.878      0.302      0.893
 C1   C2 #7      C3    64   64   63    0     110.024    108.239      1.785      0.060      0.866
 C1   C2 #7      C7    64   64   37    0     132.424    136.087     -3.663      0.258      0.854
 C3   C2 #7      C7    63   64   37    0     117.551    117.966     -0.415      0.003      0.906
 S1   C3 #8      C2    44   63   64    0     108.156    108.480     -0.324      0.002      0.853
 S1   C3 #8      C4    44   63   37    0     129.261    133.930     -4.669      0.377      0.764
 C2   C3 #8      C4    64   63   37    0     122.583    122.881     -0.298      0.001      0.679
 C3   C4 #9      C5    63   37   37    0     118.375    111.243      7.132      0.506      0.478
 C3   C4 #9      H3    63   37    5    0     120.978    121.238     -0.260      0.001      0.702
 C5   C4 #9      H3    37   37    5    0     120.647    120.571      0.076      0.000      0.563
 C4   C5 #10     C6    37   37   37    0     120.654    119.977      0.677      0.007      0.669
 C4   C5 #10     H4    37   37    5    0     119.570    120.571     -1.001      0.012      0.563
 C6   C5 #10     H4    37   37    5    0     119.776    120.571     -0.795      0.008      0.563
 C5   C6 #11     C7    37   37   37    0     120.501    119.977      0.524      0.004      0.669
 C5   C6 #11     H5    37   37    5    0     119.827    120.571     -0.744      0.007      0.563
 C7   C6 #11     H5    37   37    5    0     119.672    120.571     -0.899      0.010      0.563
 C2   C7 #12     C6    64   37   37    0     120.336    112.567      7.769      0.529      0.423
 C2   C7 #12     H6    64   37    5    0     120.636    121.446     -0.810      0.008      0.523
 C6   C7 #12     H6    37   37    5    0     119.028    120.571     -1.543      0.030      0.563
 O1   C8 #13     N2     7    3   10    0     119.130    127.152     -8.022      1.351      0.907
 O1   C8 #13     N3     7    3   10    0     123.313    127.152     -3.839      0.301      0.907
 N2   C8 #13     N3    10    3   10    0     117.545    114.923      2.622      0.238      1.612
 N3   C9 #14     C10   10    1    1    0     111.191    109.960      1.231      0.035      1.050
 N3   C9 #14     H7    10    1    5    0     107.393    107.646     -0.253      0.001      0.740
 N3   C9 #14     H8    10    1    5    0     108.920    107.646      1.274      0.026      0.740
 C10  C9 #14     H7     1    1    5    0     110.769    110.549      0.220      0.001      0.636
 C10  C9 #14     H8     1    1    5    0     110.701    110.549      0.152      0.000      0.636
 H7   C9 #14     H8     5    1    5    0     107.739    108.836     -1.097      0.014      0.516
 C9   C10 #15    C11    1    1    1    0     111.372    109.608      1.764      0.057      0.851
 C9   C10 #15    H9     1    1    5    0     109.625    110.549     -0.924      0.012      0.636
 C9   C10 #15    H10    1    1    5    0     109.543    110.549     -1.006      0.014      0.636
 C11  C10 #15    H9     1    1    5    0     109.766    110.549     -0.783      0.009      0.636
 C11  C10 #15    H10    1    1    5    0     109.827    110.549     -0.722      0.007      0.636
 H9   C10 #15    H10    5    1    5    0     106.590    108.836     -2.246      0.058      0.516
 C10  C11 #16    C12    1    1    1    0     111.497    109.608      1.889      0.066      0.851
 C10  C11 #16    H11    1    1    5    0     109.865    110.549     -0.684      0.007      0.636
 C10  C11 #16    H12    1    1    5    0     109.857    110.549     -0.692      0.007      0.636
 C12  C11 #16    H11    1    1    5    0     109.146    110.549     -1.403      0.028      0.636
 C12  C11 #16    H12    1    1    5    0     109.152    110.549     -1.397      0.027      0.636
 H11  C11 #16    H12    5    1    5    0     107.222    108.836     -1.614      0.030      0.516
 C11  C12 #17    H13    1    1    5    0     111.002    110.549      0.453      0.003      0.636
 C11  C12 #17    H14    1    1    5    0     111.001    110.549      0.452      0.003      0.636
 C11  C12 #17    H15    1    1    5    0     110.263    110.549     -0.286      0.001      0.636
 H13  C12 #17    H14    5    1    5    0     108.310    108.836     -0.526      0.003      0.516
 H13  C12 #17    H15    5    1    5    0     108.080    108.836     -0.756      0.007      0.516
 H14  C12 #17    H15    5    1    5    0     108.080    108.836     -0.756      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.1468


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C3    65   44   63    0      96.563      2.426     -0.036     -0.217      0.978
 C3   S1 #1      N1    63   44   65    0      96.563      2.426     -0.002     -0.013      0.857
 S1   N1 #3      C1    44   65   64    0     109.688      5.859     -0.036     -0.437      0.816
 C1   N1 #3      S1    64   65   44    0     109.688      5.859     -0.002     -0.016      0.543
 C1   N2 #4      C8    64   10    3    0     129.454     11.880      0.012      0.103      0.300
 C8   N2 #4      C1     3   10   64    0     129.454     11.880     -0.008     -0.071      0.300
 C1   N2 #4      H1    64   10   28    0     117.437     -0.138      0.012     -0.001      0.300
 H1   N2 #4      C1    28   10   64    0     117.437     -0.138     -0.007      0.000      0.100
 C8   N2 #4      H1     3   10   28    0     113.087     -7.190     -0.008      0.020      0.137
 H1   N2 #4      C8    28   10    3    0     113.087     -7.190     -0.007      0.008      0.066
 C8   N3 #5      C9     3   10    1    0     121.908      2.308     -0.009     -0.018      0.340
 C9   N3 #5      C8     1   10    3    0     121.908      2.308      0.009     -0.001     -0.021
 C8   N3 #5      H2     3   10   28    0     114.586     -5.691     -0.009      0.018      0.137
 H2   N3 #5      C8    28   10    3    0     114.586     -5.691      0.002     -0.002      0.066
 C9   N3 #5      H2     1   10   28    0     118.658     -1.408      0.009     -0.005      0.155
 H2   N3 #5      C9    28   10    1    0     118.658     -1.408      0.002      0.000     -0.051
 N1   C1 #6      N2    65   64   10    0     122.571     -2.217     -0.002      0.003      0.300
 N2   C1 #6      N1    10   64   65    0     122.571     -2.217      0.012     -0.019      0.300
 N1   C1 #6      C2    65   64   64    0     115.566      1.996     -0.002     -0.004      0.403
 C2   C1 #6      N1    64   64   65    0     115.566      1.996      0.036      0.014      0.079
 N2   C1 #6      C2    10   64   64    0     121.857     -3.878      0.012     -0.034      0.300
 C2   C1 #6      N2    64   64   10    0     121.857     -3.878      0.036     -0.105      0.300
 C1   C2 #7      C3    64   64   63    0     110.024      1.785      0.036      0.005      0.030
 C3   C2 #7      C1    63   64   64    0     110.024      1.785      0.020      0.019      0.206
 C1   C2 #7      C7    64   64   37    0     132.424     -3.663      0.036     -0.124      0.377
 C7   C2 #7      C1    37   64   64    0     132.424     -3.663      0.040     -0.102      0.277
 C3   C2 #7      C7    63   64   37    0     117.551     -0.415      0.020     -0.006      0.299
 C7   C2 #7      C3    37   64   63    0     117.551     -0.415      0.040     -0.002      0.059
 S1   C3 #8      C2    44   63   64    0     108.156     -0.324     -0.002      0.001      0.581
 C2   C3 #8      S1    64   63   44    0     108.156     -0.324      0.020     -0.007      0.426
 S1   C3 #8      C4    44   63   37    0     129.261     -4.669     -0.002      0.015      0.500
 C4   C3 #8      S1    37   63   44    0     129.261     -4.669      0.033     -0.117      0.300
 C2   C3 #8      C4    64   63   37    0     122.583     -0.298      0.020     -0.008      0.497
 C4   C3 #8      C2    37   63   64    0     122.583     -0.298      0.033      0.001     -0.045
 C3   C4 #9      C5    63   37   37    0     118.375      7.132      0.033     -0.128     -0.215
 C5   C4 #9      C3    37   37   63    0     118.375      7.132      0.022     -0.069     -0.173
 C3   C4 #9      H3    63   37    5    0     120.978     -0.260      0.033     -0.009      0.434
 H3   C4 #9      C3     5   37   63    0     120.978     -0.260      0.002      0.000      0.216
 C5   C4 #9      H3    37   37    5    0     120.647      0.076      0.022      0.001      0.250
 H3   C4 #9      C5     5   37   37    0     120.647      0.076      0.002      0.000      0.279
 C4   C5 #10     C6    37   37   37    0     120.654      0.677      0.022     -0.016     -0.411
 C6   C5 #10     C4    37   37   37    0     120.654      0.677      0.015     -0.011     -0.411
 C4   C5 #10     H4    37   37    5    0     119.570     -1.001      0.022     -0.014      0.250
 H4   C5 #10     C4     5   37   37    0     119.570     -1.001      0.004     -0.003      0.279
 C6   C5 #10     H4    37   37    5    0     119.776     -0.795      0.015     -0.008      0.250
 H4   C5 #10     C6     5   37   37    0     119.776     -0.795      0.004     -0.002      0.279
 C5   C6 #11     C7    37   37   37    0     120.501      0.524      0.015     -0.008     -0.411
 C7   C6 #11     C5    37   37   37    0     120.501      0.524      0.026     -0.014     -0.411
 C5   C6 #11     H5    37   37    5    0     119.827     -0.744      0.015     -0.007      0.250
 H5   C6 #11     C5     5   37   37    0     119.827     -0.744      0.004     -0.002      0.279
 C7   C6 #11     H5    37   37    5    0     119.672     -0.899      0.026     -0.015      0.250
 H5   C6 #11     C7     5   37   37    0     119.672     -0.899      0.004     -0.003      0.279
 C2   C7 #12     C6    64   37   37    0     120.336      7.769      0.040     -0.179     -0.229
 C6   C7 #12     C2    37   37   64    0     120.336      7.769      0.026     -0.115     -0.229
 C2   C7 #12     H6    64   37    5    0     120.636     -0.810      0.040     -0.030      0.364
 H6   C7 #12     C2     5   37   64    0     120.636     -0.810      0.003     -0.001      0.167
 C6   C7 #12     H6    37   37    5    0     119.028     -1.543      0.026     -0.025      0.250
 H6   C7 #12     C6     5   37   37    0     119.028     -1.543      0.003     -0.003      0.279
 O1   C8 #13     N2     7    3   10    0     119.130     -8.022      0.008     -0.123      0.771
 N2   C8 #13     O1    10    3    7    0     119.130     -8.022     -0.008      0.057      0.353
 O1   C8 #13     N3     7    3   10    0     123.313     -3.839      0.008     -0.059      0.771
 N3   C8 #13     O1    10    3    7    0     123.313     -3.839     -0.009      0.031      0.353
 N2   C8 #13     N3    10    3   10    0     117.545      2.622     -0.008     -0.055      1.050
 N3   C8 #13     N2    10    3   10    0     117.545      2.622     -0.009     -0.063      1.050
 N3   C9 #14     C10   10    1    1    0     111.191      1.231      0.009      0.009      0.338
 C10  C9 #14     N3     1    1   10    0     111.191      1.231      0.017      0.010      0.187
 N3   C9 #14     H7    10    1    5    0     107.393     -0.253      0.009     -0.001      0.261
 H7   C9 #14     N3     5    1   10    0     107.393     -0.253      0.003      0.000      0.043
 N3   C9 #14     H8    10    1    5    0     108.920      1.274      0.009      0.008      0.261
 H8   C9 #14     N3     5    1   10    0     108.920      1.274      0.003      0.000      0.043
 C10  C9 #14     H7     1    1    5    0     110.769      0.220      0.017      0.002      0.227
 H7   C9 #14     C10    5    1    1    0     110.769      0.220      0.003      0.000      0.070
 C10  C9 #14     H8     1    1    5    0     110.701      0.152      0.017      0.001      0.227
 H8   C9 #14     C10    5    1    1    0     110.701      0.152      0.003      0.000      0.070
 H7   C9 #14     H8     5    1    5    0     107.739     -1.097      0.003     -0.001      0.115
 H8   C9 #14     H7     5    1    5    0     107.739     -1.097      0.003     -0.001      0.115
 C9   C10 #15    C11    1    1    1    0     111.372      1.764      0.017      0.015      0.206
 C11  C10 #15    C9     1    1    1    0     111.372      1.764      0.019      0.018      0.206
 C9   C10 #15    H9     1    1    5    0     109.625     -0.924      0.017     -0.009      0.227
 H9   C10 #15    C9     5    1    1    0     109.625     -0.924      0.004     -0.001      0.070
 C9   C10 #15    H10    1    1    5    0     109.543     -1.006      0.017     -0.010      0.227
 H10  C10 #15    C9     5    1    1    0     109.543     -1.006      0.004     -0.001      0.070
 C11  C10 #15    H9     1    1    5    0     109.766     -0.783      0.019     -0.009      0.227
 H9   C10 #15    C11    5    1    1    0     109.766     -0.783      0.004     -0.001      0.070
 C11  C10 #15    H10    1    1    5    0     109.827     -0.722      0.019     -0.008      0.227
 H10  C10 #15    C11    5    1    1    0     109.827     -0.722      0.004     -0.001      0.070
 H9   C10 #15    H10    5    1    5    0     106.590     -2.246      0.004     -0.003      0.115
 H10  C10 #15    H9     5    1    5    0     106.590     -2.246      0.004     -0.003      0.115
 C10  C11 #16    C12    1    1    1    0     111.497      1.889      0.019      0.019      0.206
 C12  C11 #16    C10    1    1    1    0     111.497      1.889      0.012      0.012      0.206
 C10  C11 #16    H11    1    1    5    0     109.865     -0.684      0.019     -0.008      0.227
 H11  C11 #16    C10    5    1    1    0     109.865     -0.684      0.003      0.000      0.070
 C10  C11 #16    H12    1    1    5    0     109.857     -0.692      0.019     -0.008      0.227
 H12  C11 #16    C10    5    1    1    0     109.857     -0.692      0.003      0.000      0.070
 C12  C11 #16    H11    1    1    5    0     109.146     -1.403      0.012     -0.010      0.227
 H11  C11 #16    C12    5    1    1    0     109.146     -1.403      0.003     -0.001      0.070
 C12  C11 #16    H12    1    1    5    0     109.152     -1.397      0.012     -0.010      0.227
 H12  C11 #16    C12    5    1    1    0     109.152     -1.397      0.003     -0.001      0.070
 H11  C11 #16    H12    5    1    5    0     107.222     -1.614      0.003     -0.002      0.115
 H12  C11 #16    H11    5    1    5    0     107.222     -1.614      0.003     -0.002      0.115
 C11  C12 #17    H13    1    1    5    0     111.002      0.453      0.012      0.003      0.227
 H13  C12 #17    C11    5    1    1    0     111.002      0.453      0.002      0.000      0.070
 C11  C12 #17    H14    1    1    5    0     111.001      0.452      0.012      0.003      0.227
 H14  C12 #17    C11    5    1    1    0     111.001      0.452      0.002      0.000      0.070
 C11  C12 #17    H15    1    1    5    0     110.263     -0.286      0.012     -0.002      0.227
 H15  C12 #17    C11    5    1    1    0     110.263     -0.286      0.001      0.000      0.070
 H13  C12 #17    H14    5    1    5    0     108.310     -0.526      0.002      0.000      0.115
 H14  C12 #17    H13    5    1    5    0     108.310     -0.526      0.002      0.000      0.115
 H13  C12 #17    H15    5    1    5    0     108.080     -0.756      0.002      0.000      0.115
 H15  C12 #17    H13    5    1    5    0     108.080     -0.756      0.001      0.000      0.115
 H14  C12 #17    H15    5    1    5    0     108.080     -0.756      0.002      0.000      0.115
 H15  C12 #17    H14    5    1    5    0     108.080     -0.756      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.9625


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   C8   H1 #18        64 10  3 28         1.642      -0.001     -0.020
 C1   N2   H1   C8 #13        64 10 28  3        -1.428      -0.001     -0.020
 C8   N2   H1   C1 #6          3 10 28 64         1.378      -0.001     -0.020
 C8   N3   C9   H2 #19         3 10  1 28       -22.620      -0.224     -0.020
 C8   N3   H2   C9 #14         3 10 28  1        21.042      -0.194     -0.020
 C9   N3   H2   C8 #13         1 10 28  3       -21.844      -0.209     -0.020
 N1   C1   N2   C2 #7         65 64 10 64         0.798       0.001      0.040
 N1   C1   C2   N2 #4         65 64 64 10        -0.745       0.000      0.040
 N2   C1   C2   N1 #3         10 64 64 65         0.791       0.001      0.040
 C1   C2   C3   C7 #12        64 64 63 37         0.100       0.000     -0.011
 C1   C2   C7   C3 #8         64 64 37 63        -0.128       0.000     -0.011
 C3   C2   C7   C1 #6         63 64 37 64         0.106       0.000     -0.011
 S1   C3   C2   C4 #9         44 63 64 37         0.000       0.000      0.050
 S1   C3   C4   C2 #7         44 63 37 64         0.000       0.000      0.050
 C2   C3   C4   S1 #1         64 63 37 44         0.000       0.000      0.050
 C3   C4   C5   H3 #20        63 37 37  5         0.000       0.000      0.008
 C3   C4   H3   C5 #10        63 37  5 37         0.000       0.000      0.008
 C5   C4   H3   C3 #8         37 37  5 63         0.000       0.000      0.008
 C4   C5   C6   H4 #21        37 37 37  5         0.000       0.000      0.015
 C4   C5   H4   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C5   H4   C4 #9         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H5 #22        37 37 37  5         0.000       0.000      0.015
 C5   C6   H5   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C6   H5   C5 #10        37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   H6 #23        64 37 37  5         0.095       0.000      0.012
 C2   C7   H6   C6 #11        64 37  5 37        -0.095       0.000      0.012
 C6   C7   H6   C2 #7         37 37  5 64         0.094       0.000      0.012
 O1   C8   N2   N3 #5          7  3 10 10        -1.108       0.003      0.113
 O1   C8   N3   N2 #4          7  3 10 10         1.158       0.003      0.113
 N2   C8   N3   O1 #2         10  3 10  7        -1.092       0.003      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6197


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      C1 #6      N2       44  65  64  10     0     179.709     0.000   0.000   7.000   0.000
 S1   N1 #3      C1 #6      C2       44  65  64  64     0       0.593     0.001   0.000   7.000   0.000
 S1   C3 #8      C2 #7      C1       44  63  64  64     0       0.075     0.000   0.000   7.000   0.000
 S1   C3 #8      C2 #7      C7       44  63  64  37     0     179.962     0.000   0.000   7.000   0.000
 S1   C3 #8      C4 #9      C5       44  63  37  37     0     179.996     0.000   0.000   7.000   0.000
 S1   C3 #8      C4 #9      H3       44  63  37   5     0      -0.013     0.000   0.000   7.000   0.000
 O1   C8 #13     N2 #4      C1        7   3  10  64     0    -175.961     0.030   0.000   6.000   0.000
 O1   C8 #13     N2 #4      H1        7   3  10  28     0       2.254     0.990   1.435   4.975  -0.454
 O1   C8 #13     N3 #5      C9        7   3  10   1     0       9.450    -0.285  -0.319   6.294  -0.147
 O1   C8 #13     N3 #5      H2        7   3  10  28     0     164.428     0.313   1.435   4.975  -0.454
 N1   S1 #1      C3 #8      C2       65  44  63  64     0       0.216     0.000   0.000   7.000   0.000
 N1   S1 #1      C3 #8      C4       65  44  63  37     0    -179.783     0.000   0.000   7.000   0.000
 N1   C1 #6      N2 #4      C8       65  64  10   3     0       2.080     0.008   0.000   6.000   0.000
 N1   C1 #6      N2 #4      H1       65  64  10  28     0    -176.070     0.028   0.000   6.000   0.000
 N1   C1 #6      C2 #7      C3       65  64  64  63     0      -0.439     0.000   0.000   7.000   0.000
 N1   C1 #6      C2 #7      C7       65  64  64  37     0     179.697     0.000   0.000   7.000   0.000
 N2   C1 #6      C2 #7      C3       10  64  64  63     0    -179.562     0.000   0.000   7.000   0.000
 N2   C1 #6      C2 #7      C7       10  64  64  37     0       0.574     0.001   0.000   7.000   0.000
 N2   C8 #13     N3 #5      C9       10   3  10   1     0    -171.856     0.120   0.000   6.000   0.000
 N2   C8 #13     N3 #5      H2       10   3  10  28     0     -16.878     1.350   0.000   3.495   1.291
 N3   C8 #13     N2 #4      C1       10   3  10  64     0       5.289     0.051   0.000   6.000   0.000
 N3   C8 #13     N2 #4      H1       10   3  10  28     0    -176.496     0.024   0.000   3.495   1.291
 N3   C9 #14     C10 #15    C11      10   1   1   1     0    -179.797     0.000   0.000   0.000   0.300
 N3   C9 #14     C10 #15    H9       10   1   1   5     0     -58.123     0.001   0.000   0.000   0.427
 N3   C9 #14     C10 #15    H10      10   1   1   5     0      58.507     0.001   0.000   0.000   0.427
 C1   N1 #3      S1 #1      C3       64  65  44  63     0      -0.465     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      C4       64  64  63  37     0    -179.925     0.000   0.000   7.000   0.000
 C1   C2 #7      C7 #12     C6       64  64  37  37     0     179.912     0.000   0.000   7.000   0.000
 C1   C2 #7      C7 #12     H6       64  64  37   5     0       0.022     0.000   0.000   7.000   0.000
 C2   C1 #6      N2 #4      C8       64  64  10   3     0    -178.859     0.002   0.000   6.000   0.000
 C2   C1 #6      N2 #4      H1       64  64  10  28     0       2.991     0.016   0.000   6.000   0.000
 C2   C3 #8      C4 #9      C5       64  63  37  37     0      -0.004     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H3       64  63  37   5     0     179.988     0.000   0.000   7.000   0.000
 C2   C7 #12     C6 #11     C5       64  37  37  37     0      -0.031     0.000   0.000   7.000   0.000
 C2   C7 #12     C6 #11     H5       64  37  37   5     0    -179.977     0.000   0.000   7.000   0.000
 C3   C2 #7      C7 #12     C6       63  64  37  37     0       0.056     0.000   0.000   7.000   0.000
 C3   C2 #7      C7 #12     H6       63  64  37   5     0    -179.834     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       63  37  37  37     0       0.030     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H4       63  37  37   5     0     179.990     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      C7       37  63  64  37     0      -0.039     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     C7       37  37  37  37     0      -0.013     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5       37  37  37   5     0     179.933     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H6       37  37  37   5     0     179.860     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H3       37  37  37   5     0    -179.962     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     H4       37  37  37   5     0    -179.972     0.000   0.000   7.000   0.000
 C8   N3 #5      C9 #14     C10       3  10   1   1     0    -165.149     0.165  -1.027   0.694   0.948
 C8   N3 #5      C9 #14     H7        3  10   1   5     0      73.520    -0.091  -2.099   1.363   0.021
 C8   N3 #5      C9 #14     H8        3  10   1   5     0     -42.895    -1.183  -2.099   1.363   0.021
 C9   C10 #15    C11 #16    C12       1   1   1   1     0     179.973     0.000   0.103   0.681   0.332
 C9   C10 #15    C11 #16    H11       1   1   1   5     0     -58.890     0.023   0.639  -0.630   0.264
 C9   C10 #15    C11 #16    H12       1   1   1   5     0      58.833     0.024   0.639  -0.630   0.264
 C10  C9 #14     N3 #5      H2        1   1  10  28     0      40.848     0.398   0.552  -0.380   0.326
 C10  C11 #16    C12 #17    H13       1   1   1   5     0     -60.263     0.003   0.639  -0.630   0.264
 C10  C11 #16    C12 #17    H14       1   1   1   5     0      60.255     0.003   0.639  -0.630   0.264
 C10  C11 #16    C12 #17    H15       1   1   1   5     0     179.996     0.000   0.639  -0.630   0.264
 C11  C10 #15    C9 #14     H7        1   1   1   5     0     -60.462     0.000   0.639  -0.630   0.264
 C11  C10 #15    C9 #14     H8        1   1   1   5     0      58.987     0.022   0.639  -0.630   0.264
 C12  C11 #16    C10 #15    H9        1   1   1   5     0      58.381     0.031   0.639  -0.630   0.264
 C12  C11 #16    C10 #15    H10       1   1   1   5     0     -58.497     0.029   0.639  -0.630   0.264
 H2   N3 #5      C9 #14     H7       28  10   1   5     0     -80.484    -0.287  -0.616   0.000   0.274
 H2   N3 #5      C9 #14     H8       28  10   1   5     0     163.101     0.037  -0.616   0.000   0.274
 H3   C4 #9      C5 #10     H4        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H4   C5 #10     C6 #11     H5        5  37  37   5     0      -0.027     0.000   0.000   7.000   0.000
 H5   C6 #11     C7 #12     H6        5  37  37   5     0      -0.085     0.000   0.000   7.000   0.000
 H7   C9 #14     C10 #15    H9        5   1   1   5     0      61.212    -0.854   0.284  -1.386   0.314
 H7   C9 #14     C10 #15    H10       5   1   1   5     0     177.842    -0.001   0.284  -1.386   0.314
 H8   C9 #14     C10 #15    H9        5   1   1   5     0    -179.339     0.000   0.284  -1.386   0.314
 H8   C9 #14     C10 #15    H10       5   1   1   5     0     -62.709    -0.886   0.284  -1.386   0.314
 H9   C10 #15    C11 #16    H11       5   1   1   5     0     179.518     0.000   0.284  -1.386   0.314
 H9   C10 #15    C11 #16    H12       5   1   1   5     0     -62.759    -0.887   0.284  -1.386   0.314
 H10  C10 #15    C11 #16    H11       5   1   1   5     0      62.640    -0.885   0.284  -1.386   0.314
 H10  C10 #15    C11 #16    H12       5   1   1   5     0    -179.637     0.000   0.284  -1.386   0.314
 H11  C11 #16    C12 #17    H13       5   1   1   5     0     178.181    -0.001   0.284  -1.386   0.314
 H11  C11 #16    C12 #17    H14       5   1   1   5     0     -61.300    -0.856   0.284  -1.386   0.314
 H11  C11 #16    C12 #17    H15       5   1   1   5     0      58.441    -0.789   0.284  -1.386   0.314
 H12  C11 #16    C12 #17    H13       5   1   1   5     0      61.286    -0.856   0.284  -1.386   0.314
 H12  C11 #16    C12 #17    H14       5   1   1   5     0    -178.195    -0.001   0.284  -1.386   0.314
 H12  C11 #16    C12 #17    H15       5   1   1   5     0     -58.454    -0.790   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.9801


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -81.972    23.143    51.003   -27.860  -100.132    -4.984

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #2       4.188   -0.049    0.015   -0.064   22.755  3.717  0.070 
 N2 #4      S1 #1       3.787   -0.058    0.423   -0.481   -5.782  4.162  0.130 
 N3 #5      S1 #1       4.336   -0.122    0.077   -0.199   -9.989  4.162  0.130 
 N3 #5      N1 #3       2.716    2.628    4.097   -1.469   44.666  3.890  0.072 
 C1 #6      O1 #2       3.560   -0.026    0.200   -0.227  -13.835  3.916  0.061 
 C1 #6      N3 #5       2.877    2.073    3.320   -1.248  -21.857  4.055  0.068 
 C2 #7      N3 #5       4.325   -0.059    0.029   -0.089    0.000  4.055  0.068 
 C3 #8      N2 #4       3.648   -0.017    0.254   -0.271   -1.328  4.055  0.068 
 C4 #9      N1 #3       3.901   -0.064    0.111   -0.175    4.817  4.055  0.068 
 C4 #9      C1 #6       3.679    0.024    0.342   -0.318   -3.525  4.193  0.068 
 C5 #10     S1 #1       4.059   -0.116    0.265   -0.381   -1.643  4.286  0.134 
 C5 #10     C1 #6       4.256   -0.067    0.056   -0.123   -4.069  4.193  0.068 
 C5 #10     C2 #7       2.822    3.605    5.348   -1.743    0.000  4.193  0.068 
 C6 #11     S1 #1       4.471   -0.125    0.077   -0.203   -1.991  4.286  0.134 
 C6 #11     N2 #4       4.532   -0.049    0.016   -0.065    5.359  4.055  0.068 
 C6 #11     C1 #6       3.854   -0.040    0.195   -0.235   -3.366  4.193  0.068 
 C6 #11     C3 #8       2.773    4.276    6.224   -1.948   -0.529  4.193  0.068 
 C7 #12     S1 #1       3.877   -0.047    0.467   -0.514   -1.719  4.286  0.134 
 C7 #12     N1 #3       3.739   -0.043    0.188   -0.230    5.023  4.055  0.068 
 C7 #12     N2 #4       3.146    0.659    1.362   -0.704    5.762  4.055  0.068 
 C7 #12     C4 #9       2.811    3.737    5.521   -1.784    1.958  4.193  0.068 
 C8 #13     S1 #1       4.586   -0.104    0.041   -0.145    8.931  4.198  0.129 
 C8 #13     N1 #3       2.971    1.003    1.868   -0.864  -28.981  3.938  0.070 
 C8 #13     C2 #7       3.787   -0.044    0.179   -0.223    0.000  4.095  0.067 
 C8 #13     C7 #12      4.503   -0.052    0.019   -0.072   -7.549  4.095  0.067 
 C9 #14     O1 #2       2.812    1.025    1.878   -0.853  -14.884  3.747  0.067 
 C9 #14     N1 #3       4.019   -0.068    0.050   -0.117  -12.478  3.914  0.070 
 C9 #14     N2 #4       3.670   -0.055    0.157   -0.213   -9.904  3.914  0.070 
 C9 #14     C1 #6       4.310   -0.060    0.032   -0.092    8.041  4.075  0.067 
 C10 #15    O1 #2       4.262   -0.045    0.012   -0.057    0.000  3.747  0.067 
 C10 #15    N1 #3       4.427   -0.048    0.014   -0.062    0.000  3.914  0.070 
 C10 #15    C8 #13      3.728   -0.056    0.146   -0.201    0.000  3.961  0.068 
 C11 #16    N3 #5       3.801   -0.068    0.101   -0.169    0.000  3.914  0.070 
 C12 #17    C9 #14      3.874   -0.067    0.084   -0.151    0.000  3.938  0.068 
 H1 #18     O1 #2       2.360   -0.018    0.029   -0.048  -21.795  2.443  0.019 
 H1 #18     C2 #7       2.642    0.301    0.625   -0.323    0.000  3.403  0.031 
 H1 #18     C7 #12      2.813    0.099    0.315   -0.216   -6.437  3.403  0.031 
 H2 #19     N1 #3       1.902    0.373    0.636   -0.263  -32.074  2.602  0.017 
 H2 #19     N2 #4       2.449   -0.014    0.037   -0.051  -18.182  2.602  0.017 
 H2 #19     C1 #6       2.468    0.741    1.241   -0.500   17.164  3.403  0.031 
 H2 #19     C10 #15     2.658    0.152    0.408   -0.257    0.000  3.276  0.033 
 H3 #20     S1 #1       3.075    0.379    0.815   -0.436    2.160  3.929  0.044 
 H3 #20     C2 #7       3.439   -0.010    0.084   -0.093    0.000  3.793  0.025 
 H3 #20     C6 #11      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #20     C7 #12      3.898   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H4 #21     C2 #7       3.910   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H4 #21     C3 #8       3.396   -0.004    0.097   -0.101    0.434  3.793  0.025 
 H4 #21     C7 #12      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H4 #21     H3 #20      2.487    0.051    0.187   -0.137    2.209  2.970  0.022 
 H5 #22     C2 #7       3.429   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H5 #22     C3 #8       3.861   -0.024    0.020   -0.044    0.509  3.793  0.025 
 H5 #22     C4 #9       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #22     H4 #21      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H6 #23     N2 #4       2.969    0.078    0.273   -0.194   -8.133  3.563  0.030 
 H6 #23     C1 #6       2.957    0.222    0.469   -0.247    4.371  3.793  0.025 
 H6 #23     C3 #8       3.404   -0.005    0.095   -0.099    0.433  3.793  0.025 
 H6 #23     C4 #9       3.898   -0.024    0.017   -0.041   -1.892  3.793  0.025 
 H6 #23     C5 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #23     H1 #18      2.314    0.063    0.206   -0.143    7.795  2.792  0.021 
 H6 #23     H5 #22      2.466    0.062    0.206   -0.145    2.227  2.970  0.022 
 H7 #24     O1 #2       3.032   -0.024    0.097   -0.121    0.000  3.280  0.036 
 H7 #24     C8 #13      2.819    0.266    0.550   -0.284    0.000  3.633  0.027 
 H7 #24     C11 #16     2.781    0.288    0.587   -0.298    0.000  3.599  0.028 
 H7 #24     H2 #19      2.587   -0.014    0.055   -0.070    0.000  2.792  0.021 
 H8 #25     O1 #2       2.572    0.299    0.650   -0.350    0.000  3.280  0.036 
 H8 #25     C8 #13      2.646    0.619    1.046   -0.427    0.000  3.633  0.027 
 H8 #25     C11 #16     2.769    0.308    0.615   -0.307    0.000  3.599  0.028 
 H9 #26     N3 #5       2.692    0.419    0.785   -0.365    0.000  3.563  0.030 
 H9 #26     C12 #17     2.751    0.338    0.659   -0.320    0.000  3.599  0.028 
 H9 #26     H2 #19      2.488   -0.001    0.089   -0.090    0.000  2.792  0.021 
 H9 #26     H7 #24      2.511    0.039    0.168   -0.129    0.000  2.970  0.022 
 H9 #26     H8 #25      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #27    N3 #5       2.694    0.416    0.780   -0.364    0.000  3.563  0.030 
 H10 #27    C8 #13      3.911   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H10 #27    C12 #17     2.753    0.335    0.654   -0.319    0.000  3.599  0.028 
 H10 #27    H2 #19      2.874   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H10 #27    H7 #24      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #27    H8 #25      2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H11 #28    C9 #14      2.756    0.329    0.645   -0.316    0.000  3.599  0.028 
 H11 #28    H7 #24      3.118   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H11 #28    H8 #25      2.551    0.024    0.140   -0.116    0.000  2.970  0.022 
 H11 #28    H9 #26      3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #28    H10 #27     2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H12 #29    C9 #14      2.756    0.330    0.647   -0.317    0.000  3.599  0.028 
 H12 #29    H7 #24      2.564    0.019    0.132   -0.112    0.000  2.970  0.022 
 H12 #29    H8 #25      3.099   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H12 #29    H9 #26      2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H12 #29    H10 #27     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #30    C10 #15     2.781    0.288    0.587   -0.298    0.000  3.599  0.028 
 H13 #30    H9 #26      2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H13 #30    H10 #27     3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H13 #30    H11 #28     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #30    H12 #29     2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H14 #31    C10 #15     2.781    0.289    0.587   -0.298    0.000  3.599  0.028 
 H14 #31    H9 #26      3.111   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H14 #31    H10 #27     2.562    0.020    0.133   -0.113    0.000  2.970  0.022 
 H14 #31    H11 #28     2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H14 #31    H12 #29     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #32    C10 #15     3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H15 #32    H11 #28     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H15 #32    H12 #29     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIXPIL

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          14
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        64    C8 #8        63
 C9 #9         3    C10 #10       1    C11 #11       1    N1 #12       81
 N2 #13       65    O1 #14       59    O2 #15       35    O3 #16        7
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       C5B    C8 #8       C5A 
 C9 #9       C=OR   C10 #10     CR     C11 #11     CR     N1 #12      N5B+
 N2 #13      N5A    O1 #14      OFUR   O2 #15      OM2    O3 #16      O=CR
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.387    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.143
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.247    C8 #8     -0.084
 C9 #9      0.595    C10 #10    0.143    C11 #11    0.061    N1 #12     0.241
 N2 #13    -0.082    O1 #14    -0.019    O2 #15    -0.776    O3 #16    -0.570
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N1 #12     1.000
 N2 #13     0.000    O1 #14     0.000    O2 #15    -1.000    O3 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     19.19788
 
 Bond Stretching          2.54561
 Angle Bending           14.30683
 Out-of-Plane Bending     0.14202
 Stretch-Bend            -0.14285
 Bond Torsion
     Rotatable Bonds      7.75607
     Ring Bonds           1.00454
     Total Torsion        8.76061
 Nonbonded
     vdW Repulsion       55.21030
     vdW Attraction     -28.33788
     Net vdW             26.87242
 Electrostatic          -33.28677
 
     RMS gradient =  2.14E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.395    1.374    0.021     0.165     5.573
 C1 #1      C6 #6         37   37     0      1.400    1.374    0.026     0.256     5.573
 C1 #1      N1 #12        37   81     1      1.452    1.440    0.012     0.045     4.531
 C2 #2      C3 #3         37   37     0      1.398    1.374    0.024     0.216     5.573
 C2 #2      H1 #17        37    5     0      1.085    1.084    0.001     0.001     5.306
 C3 #3      C4 #4         37   37     0      1.401    1.374    0.027     0.282     5.573
 C3 #3      H2 #18        37    5     0      1.089    1.084    0.005     0.011     5.306
 C4 #4      C5 #5         37   37     0      1.401    1.374    0.027     0.268     5.573
 C4 #4      C10 #10       37    1     0      1.502    1.486    0.016     0.089     4.957
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.197     5.573
 C5 #5      H3 #19        37    5     0      1.089    1.084    0.005     0.010     5.306
 C6 #6      H4 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #7      C8 #8         64   63     0      1.395    1.377    0.018     0.159     7.118
 C7 #7      C9 #9         64    3     1      1.447    1.431    0.016     0.093     5.288
 C7 #7      N1 #12        64   81     0      1.374    1.381   -0.007     0.021     5.824
 C8 #8      O1 #14        63   59     0      1.396    1.360    0.036     0.497     5.787
 C8 #8      O2 #15        63   35     0      1.212    1.207    0.005     0.019    12.760
 C9 #9      C11 #11        3    1     0      1.509    1.492    0.017     0.082     4.190
 C9 #9      O3 #16         3    7     0      1.234    1.222    0.012     0.120    12.950
 C10 #10    H5 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H6 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #10    H7 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H8 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    H9 #25         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    H10 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 N1 #12     N2 #13        81   65     0      1.311    1.313   -0.002     0.001     5.223
 N2 #13     O1 #14        65   59     0      1.392    1.388    0.004     0.005     4.756

      TOTAL BOND STRAIN ENERGY =     2.5456


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.489    119.977      0.512      0.004      0.669
 C2   C1 #1      N1    37   37   81    1     120.365    111.759      8.606      1.685      1.104
 C6   C1 #1      N1    37   37   81    1     119.007    111.759      7.248      1.207      1.104
 C1   C2 #2      C3    37   37   37    0     119.498    119.977     -0.479      0.003      0.669
 C1   C2 #2      H1    37   37    5    0     121.994    120.571      1.423      0.025      0.563
 C3   C2 #2      H1    37   37    5    0     118.492    120.571     -2.079      0.054      0.563
 C2   C3 #3      C4    37   37   37    0     120.584    119.977      0.607      0.005      0.669
 C2   C3 #3      H2    37   37    5    0     119.268    120.571     -1.303      0.021      0.563
 C4   C3 #3      H2    37   37    5    0     120.148    120.571     -0.423      0.002      0.563
 C3   C4 #4      C5    37   37   37    0     119.353    119.977     -0.624      0.006      0.669
 C3   C4 #4      C10   37   37    1    0     120.268    120.419     -0.151      0.000      0.803
 C5   C4 #4      C10   37   37    1    0     120.316    120.419     -0.103      0.000      0.803
 C4   C5 #5      C6    37   37   37    0     120.358    119.977      0.381      0.002      0.669
 C4   C5 #5      H3    37   37    5    0     120.213    120.571     -0.358      0.002      0.563
 C6   C5 #5      H3    37   37    5    0     119.429    120.571     -1.142      0.016      0.563
 C1   C6 #6      C5    37   37   37    0     119.669    119.977     -0.308      0.001      0.669
 C1   C6 #6      H4    37   37    5    0     121.379    120.571      0.808      0.008      0.563
 C5   C6 #6      H4    37   37    5    0     118.944    120.571     -1.627      0.033      0.563
 C8   C7 #7      C9    63   64    3    1     128.775    124.890      3.885      0.267      0.828
 C8   C7 #7      N1    63   64   81    0     105.421    110.895     -5.474      0.794      1.164
 C9   C7 #7      N1     3   64   81    1     125.662    118.754      6.908      0.991      0.995
 C7   C8 #8      O1    64   63   59    0     105.309    110.108     -4.799      0.540      1.035
 C7   C8 #8      O2    64   63   35    0     136.622    145.098     -8.476      1.348      0.808
 O1   C8 #8      O2    59   63   35    0     118.054    124.475     -6.421      1.276      1.351
 C7   C9 #9      C11   64    3    1    1     119.828    118.253      1.575      0.048      0.887
 C7   C9 #9      O3    64    3    7    1     120.809    124.133     -3.324      0.266      1.071
 C11  C9 #9      O3     1    3    7    0     119.354    124.410     -5.056      0.544      0.938
 C4   C10 #10    H5    37    1    5    0     110.866    109.491      1.375      0.026      0.627
 C4   C10 #10    H6    37    1    5    0     109.962    109.491      0.471      0.003      0.627
 C4   C10 #10    H7    37    1    5    0     110.874    109.491      1.383      0.026      0.627
 H5   C10 #10    H6     5    1    5    0     108.914    108.836      0.078      0.000      0.516
 H5   C10 #10    H7     5    1    5    0     107.246    108.836     -1.590      0.029      0.516
 H6   C10 #10    H7     5    1    5    0     108.905    108.836      0.069      0.000      0.516
 C9   C11 #11    H8     3    1    5    0     110.442    108.385      2.057      0.059      0.650
 C9   C11 #11    H9     3    1    5    0     110.208    108.385      1.823      0.047      0.650
 C9   C11 #11    H10    3    1    5    0     109.234    108.385      0.849      0.010      0.650
 H8   C11 #11    H9     5    1    5    0     110.884    108.836      2.048      0.047      0.516
 H8   C11 #11    H10    5    1    5    0     107.714    108.836     -1.122      0.014      0.516
 H9   C11 #11    H10    5    1    5    0     108.285    108.836     -0.551      0.003      0.516
 C1   N1 #12     C7    37   81   64    1     131.641    119.722     11.919      2.807      0.983
 C1   N1 #12     N2    37   81   65    1     113.624    110.477      3.147      0.272      1.281
 C7   N1 #12     N2    64   81   65    0     114.485    122.099     -7.614      1.439      1.075
 N1   N2 #13     O1    81   65   59    0     103.927    104.872     -0.945      0.035      1.774
 C8   O1 #14     N2    63   59   65    0     110.773    107.755      3.018      0.342      1.750

     TOTAL ANGLE STRAIN ENERGY =    14.3068


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.489      0.512      0.021     -0.011     -0.411
 C6   C1 #1      C2    37   37   37    0     120.489      0.512      0.026     -0.014     -0.411
 C2   C1 #1      N1    37   37   81    2     120.365      8.606      0.021      0.134      0.300
 N1   C1 #1      C2    81   37   37    2     120.365      8.606      0.012      0.077      0.300
 C6   C1 #1      N1    37   37   81    2     119.007      7.248      0.026      0.142      0.300
 N1   C1 #1      C6    81   37   37    2     119.007      7.248      0.012      0.065      0.300
 C1   C2 #2      C3    37   37   37    0     119.498     -0.479      0.021      0.010     -0.411
 C3   C2 #2      C1    37   37   37    0     119.498     -0.479      0.024      0.012     -0.411
 C1   C2 #2      H1    37   37    5    0     121.994      1.423      0.021      0.018      0.250
 H1   C2 #2      C1     5   37   37    0     121.994      1.423      0.001      0.001      0.279
 C3   C2 #2      H1    37   37    5    0     118.492     -2.079      0.024     -0.031      0.250
 H1   C2 #2      C3     5   37   37    0     118.492     -2.079      0.001     -0.002      0.279
 C2   C3 #3      C4    37   37   37    0     120.584      0.607      0.024     -0.015     -0.411
 C4   C3 #3      C2    37   37   37    0     120.584      0.607      0.027     -0.017     -0.411
 C2   C3 #3      H2    37   37    5    0     119.268     -1.303      0.024     -0.019      0.250
 H2   C3 #3      C2     5   37   37    0     119.268     -1.303      0.005     -0.005      0.279
 C4   C3 #3      H2    37   37    5    0     120.148     -0.423      0.027     -0.007      0.250
 H2   C3 #3      C4     5   37   37    0     120.148     -0.423      0.005     -0.002      0.279
 C3   C4 #4      C5    37   37   37    0     119.353     -0.624      0.027      0.018     -0.411
 C5   C4 #4      C3    37   37   37    0     119.353     -0.624      0.027      0.017     -0.411
 C3   C4 #4      C10   37   37    1    0     120.268     -0.151      0.027     -0.003      0.311
 C10  C4 #4      C3     1   37   37    0     120.268     -0.151      0.016     -0.003      0.485
 C5   C4 #4      C10   37   37    1    0     120.316     -0.103      0.027     -0.002      0.311
 C10  C4 #4      C5     1   37   37    0     120.316     -0.103      0.016     -0.002      0.485
 C4   C5 #5      C6    37   37   37    0     120.358      0.381      0.027     -0.010     -0.411
 C6   C5 #5      C4    37   37   37    0     120.358      0.381      0.023     -0.009     -0.411
 C4   C5 #5      H3    37   37    5    0     120.213     -0.358      0.027     -0.006      0.250
 H3   C5 #5      C4     5   37   37    0     120.213     -0.358      0.005     -0.001      0.279
 C6   C5 #5      H3    37   37    5    0     119.429     -1.142      0.023     -0.016      0.250
 H3   C5 #5      C6     5   37   37    0     119.429     -1.142      0.005     -0.004      0.279
 C1   C6 #6      C5    37   37   37    0     119.669     -0.308      0.026      0.008     -0.411
 C5   C6 #6      C1    37   37   37    0     119.669     -0.308      0.023      0.007     -0.411
 C1   C6 #6      H4    37   37    5    0     121.379      0.808      0.026      0.013      0.250
 H4   C6 #6      C1     5   37   37    0     121.379      0.808      0.003      0.002      0.279
 C5   C6 #6      H4    37   37    5    0     118.944     -1.627      0.023     -0.023      0.250
 H4   C6 #6      C5     5   37   37    0     118.944     -1.627      0.003     -0.003      0.279
 C8   C7 #7      C9    63   64    3    1     128.775      3.885      0.018      0.052      0.300
 C9   C7 #7      C8     3   64   63    1     128.775      3.885      0.016      0.047      0.300
 C8   C7 #7      N1    63   64   81    0     105.421     -5.474      0.018     -0.074      0.300
 N1   C7 #7      C8    81   64   63    0     105.421     -5.474     -0.007      0.029      0.300
 C9   C7 #7      N1     3   64   81    1     125.662      6.908      0.016      0.083      0.300
 N1   C7 #7      C9    81   64    3    1     125.662      6.908     -0.007     -0.037      0.300
 C7   C8 #8      O1    64   63   59    0     105.309     -4.799      0.018     -0.072      0.332
 O1   C8 #8      C7    59   63   64    0     105.309     -4.799      0.036     -0.368      0.852
 C7   C8 #8      O2    64   63   35    0     136.622     -8.476      0.018     -0.114      0.300
 O2   C8 #8      C7    35   63   64    0     136.622     -8.476      0.005     -0.029      0.300
 O1   C8 #8      O2    59   63   35    0     118.054     -6.421      0.036     -0.173      0.300
 O2   C8 #8      O1    35   63   59    0     118.054     -6.421      0.005     -0.022      0.300
 C7   C9 #9      C11   64    3    1    2     119.828      1.575      0.016      0.019      0.300
 C11  C9 #9      C7     1    3   64    2     119.828      1.575      0.017      0.020      0.300
 C7   C9 #9      O3    64    3    7    2     120.809     -3.324      0.016     -0.040      0.300
 O3   C9 #9      C7     7    3   64    2     120.809     -3.324      0.012     -0.029      0.300
 C11  C9 #9      O3     1    3    7    0     119.354     -5.056      0.017     -0.033      0.154
 O3   C9 #9      C11    7    3    1    0     119.354     -5.056      0.012     -0.125      0.856
 C4   C10 #10    H5    37    1    5    0     110.866      1.375      0.016      0.016      0.287
 H5   C10 #10    C4     5    1   37    0     110.866      1.375      0.002      0.001      0.074
 C4   C10 #10    H6    37    1    5    0     109.962      0.471      0.016      0.005      0.287
 H6   C10 #10    C4     5    1   37    0     109.962      0.471      0.001      0.000      0.074
 C4   C10 #10    H7    37    1    5    0     110.874      1.383      0.016      0.016      0.287
 H7   C10 #10    C4     5    1   37    0     110.874      1.383      0.002      0.001      0.074
 H5   C10 #10    H6     5    1    5    0     108.914      0.078      0.002      0.000      0.115
 H6   C10 #10    H5     5    1    5    0     108.914      0.078      0.001      0.000      0.115
 H5   C10 #10    H7     5    1    5    0     107.246     -1.590      0.002     -0.001      0.115
 H7   C10 #10    H5     5    1    5    0     107.246     -1.590      0.002     -0.001      0.115
 H6   C10 #10    H7     5    1    5    0     108.905      0.069      0.001      0.000      0.115
 H7   C10 #10    H6     5    1    5    0     108.905      0.069      0.002      0.000      0.115
 C9   C11 #11    H8     3    1    5    0     110.442      2.057      0.017      0.014      0.157
 H8   C11 #11    C9     5    1    3    0     110.442      2.057      0.000      0.000      0.115
 C9   C11 #11    H9     3    1    5    0     110.208      1.823      0.017      0.012      0.157
 H9   C11 #11    C9     5    1    3    0     110.208      1.823      0.000      0.000      0.115
 C9   C11 #11    H10    3    1    5    0     109.234      0.849      0.017      0.006      0.157
 H10  C11 #11    C9     5    1    3    0     109.234      0.849      0.002      0.000      0.115
 H8   C11 #11    H9     5    1    5    0     110.884      2.048      0.000      0.000      0.115
 H9   C11 #11    H8     5    1    5    0     110.884      2.048      0.000      0.000      0.115
 H8   C11 #11    H10    5    1    5    0     107.714     -1.122      0.000      0.000      0.115
 H10  C11 #11    H8     5    1    5    0     107.714     -1.122      0.002     -0.001      0.115
 H9   C11 #11    H10    5    1    5    0     108.285     -0.551      0.000      0.000      0.115
 H10  C11 #11    H9     5    1    5    0     108.285     -0.551      0.002      0.000      0.115
 C1   N1 #12     C7    37   81   64    1     131.641     11.919      0.012      0.106      0.300
 C7   N1 #12     C1    64   81   37    1     131.641     11.919     -0.007     -0.064      0.300
 C1   N1 #12     N2    37   81   65    1     113.624      3.147      0.012      0.028      0.300
 N2   N1 #12     C1    65   81   37    1     113.624      3.147     -0.002     -0.005      0.300
 C7   N1 #12     N2    64   81   65    0     114.485     -7.614     -0.007      0.041      0.300
 N2   N1 #12     C7    65   81   64    0     114.485     -7.614     -0.002      0.011      0.300
 N1   N2 #13     O1    81   65   59    0     103.927     -0.945     -0.002      0.001      0.300
 O1   N2 #13     N1    59   65   81    0     103.927     -0.945      0.004     -0.003      0.300
 C8   O1 #14     N2    63   59   65    0     110.773      3.018      0.036      0.196      0.723
 N2   O1 #14     C8    65   59   63    0     110.773      3.018      0.004      0.026      0.874

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1428


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N1 #12        37 37 37 81        -3.739       0.011      0.035
 C2   C1   N1   C6 #6         37 37 81 37         3.734       0.011      0.035
 C6   C1   N1   C2 #2         37 37 81 37        -3.684       0.010      0.035
 C1   C2   C3   H1 #17        37 37 37  5         1.272       0.001      0.015
 C1   C2   H1   C3 #3         37 37  5 37        -1.305       0.001      0.015
 C3   C2   H1   C1 #1         37 37  5 37         1.260       0.001      0.015
 C2   C3   C4   H2 #18        37 37 37  5         0.129       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37        -0.127       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37         0.129       0.000      0.015
 C3   C4   C5   C10 #10       37 37 37  1         2.475       0.005      0.040
 C3   C4   C10  C5 #5         37 37  1 37        -2.498       0.005      0.040
 C5   C4   C10  C3 #3         37 37  1 37         2.499       0.005      0.040
 C4   C5   C6   H3 #19        37 37 37  5        -0.109       0.000      0.015
 C4   C5   H3   C6 #6         37 37  5 37         0.109       0.000      0.015
 C6   C5   H3   C4 #4         37 37  5 37        -0.108       0.000      0.015
 C1   C6   C5   H4 #20        37 37 37  5         0.880       0.000      0.015
 C1   C6   H4   C5 #5         37 37  5 37        -0.896       0.000      0.015
 C5   C6   H4   C1 #1         37 37  5 37         0.874       0.000      0.015
 C8   C7   C9   N1 #12        63 64  3 81         4.049       0.014      0.040
 C8   C7   N1   C9 #9         63 64 81  3        -3.273       0.009      0.040
 C9   C7   N1   C8 #8          3 64 81 63         3.885       0.013      0.040
 C7   C8   O1   O2 #15        64 63 59 35         1.027       0.001      0.050
 C7   C8   O2   O1 #14        64 63 35 59        -1.442       0.002      0.050
 O1   C8   O2   C7 #7         59 63 35 64         1.122       0.001      0.050
 C7   C9   C11  O3 #16        64  3  1  7         0.969       0.003      0.138
 C7   C9   O3   C11 #11       64  3  7  1        -0.979       0.003      0.138
 C11  C9   O3   C7 #7          1  3  7 64         0.965       0.003      0.138
 C1   N1   C7   N2 #13        37 81 64 65         5.661       0.018      0.025
 C1   N1   N2   C7 #7         37 81 65 64        -4.615       0.012      0.025
 C7   N1   N2   C1 #1         64 81 65 37         4.647       0.012      0.025

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1420


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -0.238     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H2       37  37  37   5     0     179.910     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.260     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H3       37  37  37   5     0    -179.615     0.000   0.000   7.000   0.000
 C1   N1 #12     C7 #7      C8       37  81  64  63     0    -170.635     0.159   0.000   6.000   0.000
 C1   N1 #12     C7 #7      C9       37  81  64   3     0      13.395     0.322   0.000   6.000   0.000
 C1   N1 #12     N2 #13     O1       37  81  65  59     0     172.197     0.111   0.000   6.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -2.067     0.009   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H4       37  37  37   5     0     178.964     0.002   0.000   7.000   0.000
 C2   C1 #1      N1 #12     C7       37  37  81  64     1      35.791     1.642   0.000   4.800   0.000
 C2   C1 #1      N1 #12     N2       37  37  81  65     1    -138.028     2.147   0.000   4.800   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -1.538     0.005   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C10      37  37  37   1     0    -178.672     0.004   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       2.052     0.009   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N1       37  37  37  81     0     177.717     0.011   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       1.523     0.005   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H3       37  37  37   5     0    -178.603     0.004   0.000   7.000   0.000
 C3   C4 #4      C10 #10    H5       37  37   1   5     0     -32.096     0.056   0.000  -0.420   0.391
 C3   C4 #4      C10 #10    H6       37  37   1   5     0      88.403    -0.241   0.000  -0.420   0.391
 C3   C4 #4      C10 #10    H7       37  37   1   5     0    -151.105     0.086   0.000  -0.420   0.391
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     178.315     0.006   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H4       37  37  37   5     0     179.254     0.001   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H2       37  37  37   5     0     178.313     0.006   0.000   7.000   0.000
 C5   C4 #4      C10 #10    H5       37  37   1   5     0     150.797     0.087   0.000  -0.420   0.391
 C5   C4 #4      C10 #10    H6       37  37   1   5     0     -88.703    -0.238   0.000  -0.420   0.391
 C5   C4 #4      C10 #10    H7       37  37   1   5     0      31.789     0.061   0.000  -0.420   0.391
 C5   C6 #6      C1 #1      N1       37  37  37  81     0    -177.790     0.010   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       37  37  37   5     0    -176.448     0.027   0.000   7.000   0.000
 C6   C1 #1      N1 #12     C7       37  37  81  64     1    -148.480     1.312   0.000   4.800   0.000
 C6   C1 #1      N1 #12     N2       37  37  81  65     1      37.701     1.795   0.000   4.800   0.000
 C6   C5 #5      C4 #4      C10      37  37  37   1     0     178.656     0.004   0.000   7.000   0.000
 C7   C8 #8      O1 #14     N2       64  63  59  65     0       0.557     0.001   0.000   7.000   0.000
 C7   C9 #9      C11 #11    H8       64   3   1   5     2      52.572     0.328   0.000   0.500   0.350
 C7   C9 #9      C11 #11    H9       64   3   1   5     2     -70.287     0.468   0.000   0.500   0.350
 C7   C9 #9      C11 #11    H10      64   3   1   5     2     170.863     0.032   0.000   0.500   0.350
 C7   N1 #12     N2 #13     O1       64  81  65  59     0      -2.730     0.014   0.000   6.000   0.000
 C8   C7 #7      C9 #9      C11      63  64   3   1     1      14.964     0.167   0.000   2.500   0.000
 C8   C7 #7      C9 #9      O3       63  64   3   7     1    -163.908     0.192   0.000   2.500   0.000
 C8   C7 #7      N1 #12     N2       63  64  81  65     0       3.142     0.018   0.000   6.000   0.000
 C8   O1 #14     N2 #13     N1       63  59  65  81     0       1.252     0.003   0.000   7.000   0.000
 C9   C7 #7      C8 #8      O1        3  64  63  59     0     173.734     0.083   0.000   7.000   0.000
 C9   C7 #7      C8 #8      O2        3  64  63  35     0      -4.770     0.048   0.000   7.000   0.000
 C9   C7 #7      N1 #12     N2        3  64  81  65     0    -172.828     0.094   0.000   6.000   0.000
 C10  C4 #4      C3 #3      H2        1  37  37   5     0       1.179     0.003   0.000   7.000   0.000
 C10  C4 #4      C5 #5      H3        1  37  37   5     0      -1.470     0.005   0.000   7.000   0.000
 C11  C9 #9      C7 #7      N1        1   3  64  81     1    -170.022     0.075   0.000   2.500   0.000
 N1   C1 #1      C2 #2      H1       81  37  37   5     0      -0.783     0.001   0.000   7.000   0.000
 N1   C1 #1      C6 #6      H4       81  37  37   5     0       3.241     0.022   0.000   7.000   0.000
 N1   C7 #7      C8 #8      O1       81  64  63  59     0      -2.065     0.009   0.000   7.000   0.000
 N1   C7 #7      C8 #8      O2       81  64  63  35     0     179.430     0.001   0.000   7.000   0.000
 N1   C7 #7      C9 #9      O3       81  64   3   7     1      11.107     0.093   0.000   2.500   0.000
 N2   O1 #14     C8 #8      O2       65  59  63  35     0     179.394     0.001   0.000   7.000   0.000
 O3   C9 #9      C11 #11    H8        7   3   1   5     0    -128.540    -0.444   0.659  -1.407   0.308
 O3   C9 #9      C11 #11    H9        7   3   1   5     0     108.601    -0.758   0.659  -1.407   0.308
 O3   C9 #9      C11 #11    H10       7   3   1   5     0     -10.249     0.896   0.659  -1.407   0.308
 H1   C2 #2      C3 #3      H2        5  37  37   5     0      -1.537     0.005   0.000   7.000   0.000
 H3   C5 #5      C6 #6      H4        5  37  37   5     0      -0.621     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.7606


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.342    26.872    55.210   -28.338   -33.287     7.756

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.797    3.923    5.764   -1.841   -4.857  4.193  0.068 
 C5 #5      C2 #2       2.799    3.899    5.733   -1.833    1.967  4.193  0.068 
 C6 #6      C3 #3       2.794    3.977    5.834   -1.857    1.971  4.193  0.068 
 C7 #7      C2 #2       3.150    1.034    1.899   -0.865   -2.884  4.193  0.068 
 C7 #7      C3 #3       4.527   -0.057    0.025   -0.082   -2.688  4.193  0.068 
 C7 #7      C6 #6       3.736   -0.003    0.284   -0.288   -2.437  4.193  0.068 
 C8 #8      C1 #1       3.634    0.051    0.396   -0.344   -2.198  4.193  0.068 
 C8 #8      C2 #2       4.370   -0.064    0.040   -0.103    0.947  4.193  0.068 
 C8 #8      C6 #6       4.606   -0.053    0.020   -0.073    0.899  4.193  0.068 
 C9 #9      C1 #1       3.194    0.599    1.269   -0.670   17.677  4.095  0.067 
 C9 #9      C2 #2       3.276    0.397    0.967   -0.570   -8.910  4.095  0.067 
 C9 #9      C3 #3       4.541   -0.050    0.017   -0.068   -6.455  4.095  0.067 
 C9 #9      C6 #6       4.435   -0.056    0.024   -0.079   -6.608  4.095  0.067 
 C10 #10    C1 #1       4.299   -0.060    0.033   -0.094    4.240  4.075  0.067 
 C10 #10    C2 #2       3.806   -0.051    0.157   -0.208   -1.390  4.075  0.067 
 C10 #10    C6 #6       3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C11 #11    C1 #1       4.667   -0.043    0.011   -0.055    1.662  4.075  0.067 
 C11 #11    C2 #2       4.624   -0.045    0.013   -0.058   -0.650  4.075  0.067 
 C11 #11    C8 #8       3.095    0.877    1.668   -0.791   -0.406  4.075  0.067 
 N1 #12     C3 #3       3.746   -0.053    0.136   -0.189   -2.372  3.975  0.064 
 N1 #12     C4 #4       4.249   -0.056    0.027   -0.083   -2.672  3.975  0.064 
 N1 #12     C5 #5       3.739   -0.052    0.139   -0.192   -2.376  3.975  0.064 
 N1 #12     C11 #11     3.851   -0.068    0.061   -0.129    0.939  3.819  0.068 
 N2 #13     C2 #2       3.498    0.063    0.419   -0.355    0.862  4.055  0.068 
 N2 #13     C3 #3       4.639   -0.044    0.012   -0.056    0.870  4.055  0.068 
 N2 #13     C5 #5       4.120   -0.067    0.055   -0.122    0.978  4.055  0.068 
 N2 #13     C6 #6       2.769    3.112    4.701   -1.589    1.085  4.055  0.068 
 N2 #13     C9 #9       3.635   -0.044    0.191   -0.235   -3.294  3.938  0.070 
 O1 #14     C1 #1       3.481    0.001    0.263   -0.262   -0.521  3.916  0.061 
 O1 #14     C2 #2       4.496   -0.039    0.010   -0.049    0.209  3.916  0.061 
 O1 #14     C6 #6       4.123   -0.056    0.031   -0.087    0.228  3.916  0.061 
 O1 #14     C9 #9       3.637   -0.062    0.106   -0.168   -0.768  3.776  0.066 
 O2 #15     C1 #1       4.829   -0.048    0.014   -0.062  -20.440  4.251  0.072 
 O2 #15     C9 #9       3.196    0.781    1.553   -0.772  -35.422  4.159  0.070 
 O2 #15     C11 #11     3.160    0.854    1.655   -0.800   -4.896  4.141  0.069 
 O2 #15     N1 #12      3.410    0.135    0.540   -0.406  -13.463  4.049  0.066 
 O2 #15     N2 #13      3.416    0.213    0.693   -0.481    4.567  4.122  0.071 
 O3 #16     C1 #1       3.011    0.674    1.343   -0.669  -23.932  3.916  0.061 
 O3 #16     C2 #2       2.835    1.469    2.451   -0.982    9.840  3.916  0.061 
 O3 #16     C3 #3       3.863   -0.061    0.072   -0.133    7.255  3.916  0.061 
 O3 #16     C6 #6       4.143   -0.055    0.029   -0.084    6.772  3.916  0.061 
 O3 #16     C8 #8       3.638   -0.043    0.154   -0.197    3.233  3.916  0.061 
 O3 #16     N1 #12      2.888    0.398    1.000   -0.602  -11.645  3.592  0.073 
 O3 #16     N2 #13      4.162   -0.051    0.016   -0.067    3.680  3.717  0.070 
 O3 #16     O2 #15      4.389   -0.049    0.018   -0.067   33.092  3.994  0.062 
 H1 #17     C4 #4       3.402   -0.005    0.095   -0.100   -1.553  3.793  0.025 
 H1 #17     C5 #5       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H1 #17     C6 #6       3.421   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H1 #17     C7 #7       2.951    0.229    0.480   -0.250    4.100  3.793  0.025 
 H1 #17     C9 #9       2.815    0.272    0.558   -0.287   10.344  3.633  0.027 
 H1 #17     N1 #12      2.724    0.199    0.480   -0.281    3.246  3.409  0.033 
 H1 #17     N2 #13      3.842   -0.025    0.011   -0.036   -1.048  3.563  0.030 
 H1 #17     O3 #16      2.512    0.424    0.831   -0.407  -11.082  3.280  0.036 
 H2 #18     C1 #1       3.396   -0.004    0.097   -0.101    4.195  3.793  0.025 
 H2 #18     C5 #5       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #18     C6 #6       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H2 #18     C10 #10     2.729    0.378    0.715   -0.337    1.929  3.599  0.028 
 H2 #18     H1 #17      2.448    0.072    0.224   -0.151    2.243  2.970  0.022 
 H3 #19     C1 #1       3.402   -0.005    0.095   -0.100    4.188  3.793  0.025 
 H3 #19     C2 #2       3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H3 #19     C3 #3       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H3 #19     C10 #10     2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H4 #20     C2 #2       3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H4 #20     C3 #3       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H4 #20     C4 #4       3.404   -0.005    0.095   -0.100   -1.552  3.793  0.025 
 H4 #20     C7 #7       3.973   -0.023    0.013   -0.036    3.058  3.793  0.025 
 H4 #20     N1 #12      2.692    0.242    0.545   -0.303    3.283  3.409  0.033 
 H4 #20     N2 #13      2.569    0.755    1.247   -0.493   -1.558  3.563  0.030 
 H4 #20     H3 #19      2.458    0.067    0.214   -0.148    2.234  2.970  0.022 
 H5 #21     C2 #2       4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H5 #21     C3 #3       2.677    0.795    1.262   -0.467    0.000  3.793  0.025 
 H5 #21     C5 #5       3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H5 #21     H2 #18      2.487    0.050    0.187   -0.137    0.000  2.970  0.022 
 H6 #22     C3 #3       3.020    0.159    0.374   -0.216    0.000  3.793  0.025 
 H6 #22     C5 #5       3.022    0.157    0.371   -0.215    0.000  3.793  0.025 
 H6 #22     H2 #18      3.132   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H6 #22     H3 #19      3.139   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H7 #23     C3 #3       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H7 #23     C5 #5       2.676    0.797    1.265   -0.468    0.000  3.793  0.025 
 H7 #23     C6 #6       4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H7 #23     H3 #19      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H8 #24     C7 #7       2.806    0.456    0.801   -0.345    0.000  3.793  0.025 
 H8 #24     C8 #8       3.067    0.121    0.316   -0.195    0.000  3.793  0.025 
 H8 #24     O2 #15      2.961    0.304    0.589   -0.285    0.000  3.879  0.025 
 H8 #24     O3 #16      3.131   -0.033    0.065   -0.098    0.000  3.280  0.036 
 H9 #25     C7 #7       2.924    0.262    0.527   -0.265    0.000  3.793  0.025 
 H9 #25     C8 #8       3.130    0.081    0.252   -0.171    0.000  3.793  0.025 
 H9 #25     O2 #15      2.928    0.354    0.660   -0.306    0.000  3.879  0.025 
 H9 #25     O3 #16      3.019   -0.022    0.102   -0.124    0.000  3.280  0.036 
 H10 #26    C7 #7       3.451   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H10 #26    O3 #16      2.482    0.502    0.942   -0.441    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIYBIY

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON DICOORD N           5
       PI PAIR ON O OR S           4
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3         7    O3 #4         6
 N1 #5        48    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12        3
 C8 #13        1    C9 #14        1    C10 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SNO    O1 #2       O-S    O2 #3       O=CN   O3 #4       OC=O
 N1 #5       NSO    C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      C=ON
 C8 #13      CR     C9 #14      CR     C10 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.143    O1 #2     -0.650    O2 #3     -0.570    O3 #4     -0.430
 N1 #5     -1.020    C1 #6     -0.009    C2 #7     -0.150    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    C7 #12     1.150
 C8 #13     0.280    C9 #14     0.105    C10 #15    0.000    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.150
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -78.13514
 
 Bond Stretching          1.73844
 Angle Bending            6.00785
 Out-of-Plane Bending     0.00546
 Stretch-Bend             0.44827
 Bond Torsion
     Rotatable Bonds     -5.46460
     Ring Bonds           2.62237
     Total Torsion       -2.84223
 Nonbonded
     vdW Repulsion       53.76755
     vdW Attraction     -28.00855
     Net vdW             25.75900
 Electrostatic         -109.25191
 
     RMS gradient =  2.64E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      N1 #5         18   48     0      1.533    1.540   -0.007     0.024     6.186
 S1 #1      C1 #6         18   37     0      1.784    1.770    0.014     0.043     3.281
 S1 #1      C9 #14        18    1     0      1.782    1.772    0.010     0.021     3.258
 O2 #3      C7 #12         7    3     0      1.221    1.222   -0.001     0.001    12.950
 O3 #4      C7 #12         6    3     0      1.371    1.355    0.016     0.107     5.801
 O3 #4      C8 #13         6    1     0      1.443    1.418    0.025     0.224     5.047
 N1 #5      C7 #12        48    3     0      1.391    1.398   -0.007     0.022     5.412
 C1 #6      C2 #7         37   37     0      1.399    1.374    0.025     0.231     5.573
 C1 #6      C6 #11        37   37     0      1.398    1.374    0.024     0.221     5.573
 C2 #7      C3 #8         37   37     0      1.395    1.374    0.021     0.168     5.573
 C2 #7      H1 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C3 #8      C4 #9         37   37     0      1.395    1.374    0.021     0.177     5.573
 C3 #8      H2 #17        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #9      C5 #10        37   37     0      1.396    1.374    0.022     0.180     5.573
 C4 #9      H3 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #10     C6 #11        37   37     0      1.395    1.374    0.021     0.174     5.573
 C5 #10     H4 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #11     H5 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #13     C9 #14         1    1     0      1.520    1.508    0.012     0.040     4.258
 C8 #13     C10 #15        1    1     0      1.523    1.508    0.015     0.065     4.258
 C8 #13     H6 #21         1    5     0      1.098    1.093    0.005     0.007     4.766
 C9 #14     H7 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     H8 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #15    H9 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #15    H10 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #15    H11 #26        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.7384


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   48    0     125.203    126.841     -1.638      0.073      1.229
 O1   S1 #1      C1    32   18   37    0     106.847    105.280      1.567      0.080      1.497
 O1   S1 #1      C9    32   18    1    0     107.152    107.066      0.086      0.000      1.446
 N1   S1 #1      C1    48   18   37    0     107.477    104.466      3.011      0.259      1.330
 N1   S1 #1      C9    48   18    1    0     105.149    106.586     -1.437      0.058      1.277
 C1   S1 #1      C9    37   18    1    0     102.928    101.070      1.858      0.092      1.234
 C7   O3 #4      C8     3    6    1    0     118.055    108.055     10.000      1.882      0.923
 S1   N1 #5      C7    18   48    3    0     117.622    122.928     -5.306      0.682      1.065
 S1   C1 #6      C2    18   37   37    0     118.947    113.991      4.956      0.535      1.029
 S1   C1 #6      C6    18   37   37    0     120.476    113.991      6.485      0.906      1.029
 C2   C1 #6      C6    37   37   37    0     120.576    119.977      0.599      0.005      0.669
 C1   C2 #7      C3    37   37   37    0     119.559    119.977     -0.418      0.003      0.669
 C1   C2 #7      H1    37   37    5    0     120.959    120.571      0.388      0.002      0.563
 C3   C2 #7      H1    37   37    5    0     119.479    120.571     -1.092      0.015      0.563
 C2   C3 #8      C4    37   37   37    0     120.045    119.977      0.068      0.000      0.669
 C2   C3 #8      H2    37   37    5    0     120.006    120.571     -0.565      0.004      0.563
 C4   C3 #8      H2    37   37    5    0     119.946    120.571     -0.625      0.005      0.563
 C3   C4 #9      C5    37   37   37    0     120.218    119.977      0.241      0.001      0.669
 C3   C4 #9      H3    37   37    5    0     119.889    120.571     -0.682      0.006      0.563
 C5   C4 #9      H3    37   37    5    0     119.888    120.571     -0.683      0.006      0.563
 C4   C5 #10     C6    37   37   37    0     120.110    119.977      0.133      0.000      0.669
 C4   C5 #10     H4    37   37    5    0     119.909    120.571     -0.662      0.005      0.563
 C6   C5 #10     H4    37   37    5    0     119.976    120.571     -0.595      0.004      0.563
 C1   C6 #11     C5    37   37   37    0     119.483    119.977     -0.494      0.004      0.669
 C1   C6 #11     H5    37   37    5    0     121.271    120.571      0.700      0.006      0.563
 C5   C6 #11     H5    37   37    5    0     119.239    120.571     -1.332      0.022      0.563
 O2   C7 #12     O3     7    3    6    0     120.518    124.425     -3.907      0.397      1.155
 O2   C7 #12     N1     7    3   48    0     124.130    127.879     -3.749      0.352      1.114
 O3   C7 #12     N1     6    3   48    0     115.349    115.328      0.021      0.000      1.315
 O3   C8 #13     C9     6    1    1    0     109.752    108.133      1.619      0.056      0.992
 O3   C8 #13     C10    6    1    1    0     107.407    108.133     -0.726      0.012      0.992
 O3   C8 #13     H6     6    1    5    0     108.574    108.577     -0.003      0.000      0.781
 C9   C8 #13     C10    1    1    1    0     110.832    109.608      1.224      0.028      0.851
 C9   C8 #13     H6     1    1    5    0     111.821    110.549      1.272      0.022      0.636
 C10  C8 #13     H6     1    1    5    0     108.323    110.549     -2.226      0.070      0.636
 S1   C9 #14     C8    18    1    1    0     107.145    109.315     -2.170      0.115      1.093
 S1   C9 #14     H7    18    1    5    0     110.079    106.855      3.224      0.148      0.663
 S1   C9 #14     H8    18    1    5    0     106.355    106.855     -0.500      0.004      0.663
 C8   C9 #14     H7     1    1    5    0     112.917    110.549      2.368      0.077      0.636
 C8   C9 #14     H8     1    1    5    0     111.012    110.549      0.463      0.003      0.636
 H7   C9 #14     H8     5    1    5    0     109.114    108.836      0.278      0.001      0.516
 C8   C10 #15    H9     1    1    5    0     110.343    110.549     -0.206      0.001      0.636
 C8   C10 #15    H10    1    1    5    0     111.296    110.549      0.747      0.008      0.636
 C8   C10 #15    H11    1    1    5    0     111.062    110.549      0.513      0.004      0.636
 H9   C10 #15    H10    5    1    5    0     108.605    108.836     -0.231      0.001      0.516
 H9   C10 #15    H11    5    1    5    0     106.614    108.836     -2.222      0.057      0.516
 H10  C10 #15    H11    5    1    5    0     108.773    108.836     -0.063      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.0078


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   48    0     125.203     -1.638     -0.001      0.001      0.300
 N1   S1 #1      O1    48   18   32    0     125.203     -1.638     -0.007      0.009      0.300
 O1   S1 #1      C1    32   18   37    0     106.847      1.567     -0.001     -0.001      0.300
 C1   S1 #1      O1    37   18   32    0     106.847      1.567      0.014      0.016      0.300
 O1   S1 #1      C9    32   18    1    0     107.152      0.086     -0.001      0.000      0.390
 C9   S1 #1      O1     1   18   32    0     107.152      0.086      0.010      0.000     -0.091
 N1   S1 #1      C1    48   18   37    0     107.477      3.011     -0.007     -0.017      0.300
 C1   S1 #1      N1    37   18   48    0     107.477      3.011      0.014      0.031      0.300
 N1   S1 #1      C9    48   18    1    0     105.149     -1.437     -0.007      0.008      0.300
 C9   S1 #1      N1     1   18   48    0     105.149     -1.437      0.010     -0.010      0.300
 C1   S1 #1      C9    37   18    1    0     102.928      1.858      0.014      0.019      0.300
 C9   S1 #1      C1     1   18   37    0     102.928      1.858      0.010      0.013      0.300
 C7   O3 #4      C8     3    6    1    0     118.055     10.000      0.016      0.103      0.252
 C8   O3 #4      C7     1    6    3    0     118.055     10.000      0.025     -0.098     -0.153
 S1   N1 #5      C7    18   48    3    0     117.622     -5.306     -0.007      0.048      0.500
 C7   N1 #5      S1     3   48   18    0     117.622     -5.306     -0.007      0.030      0.300
 S1   C1 #6      C2    18   37   37    0     118.947      4.956      0.014      0.085      0.500
 C2   C1 #6      S1    37   37   18    0     118.947      4.956      0.025      0.092      0.300
 S1   C1 #6      C6    18   37   37    0     120.476      6.485      0.014      0.112      0.500
 C6   C1 #6      S1    37   37   18    0     120.476      6.485      0.024      0.118      0.300
 C2   C1 #6      C6    37   37   37    0     120.576      0.599      0.025     -0.015     -0.411
 C6   C1 #6      C2    37   37   37    0     120.576      0.599      0.024     -0.015     -0.411
 C1   C2 #7      C3    37   37   37    0     119.559     -0.418      0.025      0.011     -0.411
 C3   C2 #7      C1    37   37   37    0     119.559     -0.418      0.021      0.009     -0.411
 C1   C2 #7      H1    37   37    5    0     120.959      0.388      0.025      0.006      0.250
 H1   C2 #7      C1     5   37   37    0     120.959      0.388      0.004      0.001      0.279
 C3   C2 #7      H1    37   37    5    0     119.479     -1.092      0.021     -0.014      0.250
 H1   C2 #7      C3     5   37   37    0     119.479     -1.092      0.004     -0.003      0.279
 C2   C3 #8      C4    37   37   37    0     120.045      0.068      0.021     -0.001     -0.411
 C4   C3 #8      C2    37   37   37    0     120.045      0.068      0.021     -0.002     -0.411
 C2   C3 #8      H2    37   37    5    0     120.006     -0.565      0.021     -0.007      0.250
 H2   C3 #8      C2     5   37   37    0     120.006     -0.565      0.004     -0.001      0.279
 C4   C3 #8      H2    37   37    5    0     119.946     -0.625      0.021     -0.008      0.250
 H2   C3 #8      C4     5   37   37    0     119.946     -0.625      0.004     -0.002      0.279
 C3   C4 #9      C5    37   37   37    0     120.218      0.241      0.021     -0.005     -0.411
 C5   C4 #9      C3    37   37   37    0     120.218      0.241      0.022     -0.005     -0.411
 C3   C4 #9      H3    37   37    5    0     119.889     -0.682      0.021     -0.009      0.250
 H3   C4 #9      C3     5   37   37    0     119.889     -0.682      0.004     -0.002      0.279
 C5   C4 #9      H3    37   37    5    0     119.888     -0.683      0.022     -0.009      0.250
 H3   C4 #9      C5     5   37   37    0     119.888     -0.683      0.004     -0.002      0.279
 C4   C5 #10     C6    37   37   37    0     120.110      0.133      0.022     -0.003     -0.411
 C6   C5 #10     C4    37   37   37    0     120.110      0.133      0.021     -0.003     -0.411
 C4   C5 #10     H4    37   37    5    0     119.909     -0.662      0.022     -0.009      0.250
 H4   C5 #10     C4     5   37   37    0     119.909     -0.662      0.004     -0.002      0.279
 C6   C5 #10     H4    37   37    5    0     119.976     -0.595      0.021     -0.008      0.250
 H4   C5 #10     C6     5   37   37    0     119.976     -0.595      0.004     -0.001      0.279
 C1   C6 #11     C5    37   37   37    0     119.483     -0.494      0.024      0.012     -0.411
 C5   C6 #11     C1    37   37   37    0     119.483     -0.494      0.021      0.011     -0.411
 C1   C6 #11     H5    37   37    5    0     121.271      0.700      0.024      0.011      0.250
 H5   C6 #11     C1     5   37   37    0     121.271      0.700      0.003      0.002      0.279
 C5   C6 #11     H5    37   37    5    0     119.239     -1.332      0.021     -0.018      0.250
 H5   C6 #11     C5     5   37   37    0     119.239     -1.332      0.003     -0.003      0.279
 O2   C7 #12     O3     7    3    6    0     120.518     -3.907     -0.001      0.005      0.578
 O3   C7 #12     O2     6    3    7    0     120.518     -3.907      0.016     -0.079      0.494
 O2   C7 #12     N1     7    3   48    0     124.130     -3.749     -0.001      0.002      0.300
 N1   C7 #12     O2    48    3    7    0     124.130     -3.749     -0.007      0.021      0.300
 O3   C7 #12     N1     6    3   48    0     115.349      0.021      0.016      0.000      0.300
 N1   C7 #12     O3    48    3    6    0     115.349      0.021     -0.007      0.000      0.300
 O3   C8 #13     C9     6    1    1    0     109.752      1.619      0.025      0.043      0.417
 C9   C8 #13     O3     1    1    6    0     109.752      1.619      0.012      0.008      0.173
 O3   C8 #13     C10    6    1    1    0     107.407     -0.726      0.025     -0.019      0.417
 C10  C8 #13     O3     1    1    6    0     107.407     -0.726      0.015     -0.005      0.173
 O3   C8 #13     H6     6    1    5    0     108.574     -0.003      0.025      0.000      0.436
 H6   C8 #13     O3     5    1    6    0     108.574     -0.003      0.005      0.000      0.013
 C9   C8 #13     C10    1    1    1    0     110.832      1.224      0.012      0.007      0.206
 C10  C8 #13     C9     1    1    1    0     110.832      1.224      0.015      0.009      0.206
 C9   C8 #13     H6     1    1    5    0     111.821      1.272      0.012      0.008      0.227
 H6   C8 #13     C9     5    1    1    0     111.821      1.272      0.005      0.001      0.070
 C10  C8 #13     H6     1    1    5    0     108.323     -2.226      0.015     -0.019      0.227
 H6   C8 #13     C10    5    1    1    0     108.323     -2.226      0.005     -0.002      0.070
 S1   C9 #14     C8    18    1    1    0     107.145     -2.170      0.010     -0.026      0.500
 C8   C9 #14     S1     1    1   18    0     107.145     -2.170      0.012     -0.019      0.300
 S1   C9 #14     H7    18    1    5    0     110.079      3.224      0.010      0.017      0.218
 H7   C9 #14     S1     5    1   18    0     110.079      3.224      0.000      0.000      0.121
 S1   C9 #14     H8    18    1    5    0     106.355     -0.500      0.010     -0.003      0.218
 H8   C9 #14     S1     5    1   18    0     106.355     -0.500      0.003      0.000      0.121
 C8   C9 #14     H7     1    1    5    0     112.917      2.368      0.012      0.016      0.227
 H7   C9 #14     C8     5    1    1    0     112.917      2.368      0.000      0.000      0.070
 C8   C9 #14     H8     1    1    5    0     111.012      0.463      0.012      0.003      0.227
 H8   C9 #14     C8     5    1    1    0     111.012      0.463      0.003      0.000      0.070
 H7   C9 #14     H8     5    1    5    0     109.114      0.278      0.000      0.000      0.115
 H8   C9 #14     H7     5    1    5    0     109.114      0.278      0.003      0.000      0.115
 C8   C10 #15    H9     1    1    5    0     110.343     -0.206      0.015     -0.002      0.227
 H9   C10 #15    C8     5    1    1    0     110.343     -0.206      0.002      0.000      0.070
 C8   C10 #15    H10    1    1    5    0     111.296      0.747      0.015      0.006      0.227
 H10  C10 #15    C8     5    1    1    0     111.296      0.747      0.001      0.000      0.070
 C8   C10 #15    H11    1    1    5    0     111.062      0.513      0.015      0.004      0.227
 H11  C10 #15    C8     5    1    1    0     111.062      0.513      0.003      0.000      0.070
 H9   C10 #15    H10    5    1    5    0     108.605     -0.231      0.002      0.000      0.115
 H10  C10 #15    H9     5    1    5    0     108.605     -0.231      0.001      0.000      0.115
 H9   C10 #15    H11    5    1    5    0     106.614     -2.222      0.002     -0.002      0.115
 H11  C10 #15    H9     5    1    5    0     106.614     -2.222      0.003     -0.002      0.115
 H10  C10 #15    H11    5    1    5    0     108.773     -0.063      0.001      0.000      0.115
 H11  C10 #15    H10    5    1    5    0     108.773     -0.063      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4483


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C6 #11        18 37 37 37         0.374       0.000      0.035
 S1   C1   C6   C2 #7         18 37 37 37        -0.380       0.000      0.035
 C2   C1   C6   S1 #1         37 37 37 18         0.380       0.000      0.035
 C1   C2   C3   H1 #16        37 37 37  5        -0.551       0.000      0.015
 C1   C2   H1   C3 #8         37 37  5 37         0.559       0.000      0.015
 C3   C2   H1   C1 #6         37 37  5 37        -0.550       0.000      0.015
 C2   C3   C4   H2 #17        37 37 37  5        -0.574       0.000      0.015
 C2   C3   H2   C4 #9         37 37  5 37         0.574       0.000      0.015
 C4   C3   H2   C2 #7         37 37  5 37        -0.573       0.000      0.015
 C3   C4   C5   H3 #18        37 37 37  5        -0.753       0.000      0.015
 C3   C4   H3   C5 #10        37 37  5 37         0.751       0.000      0.015
 C5   C4   H3   C3 #8         37 37  5 37        -0.751       0.000      0.015
 C4   C5   C6   H4 #19        37 37 37  5        -0.656       0.000      0.015
 C4   C5   H4   C6 #11        37 37  5 37         0.654       0.000      0.015
 C6   C5   H4   C4 #9         37 37  5 37        -0.655       0.000      0.015
 C1   C6   C5   H5 #20        37 37 37  5         0.813       0.000      0.015
 C1   C6   H5   C5 #10        37 37  5 37        -0.828       0.000      0.015
 C5   C6   H5   C1 #6         37 37  5 37         0.811       0.000      0.015
 O2   C7   O3   N1 #5          7  3  6 48        -0.580       0.001      0.130
 O2   C7   N1   O3 #4          7  3 48  6         0.603       0.001      0.130
 O3   C7   N1   O2 #3          6  3 48  7        -0.553       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0055


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      C7 #12     O2       18  48   3   7     0     126.792     0.864   0.000   0.000   0.892
 S1   N1 #5      C7 #12     O3       18  48   3   6     0     -53.876     0.023   0.000   0.000   0.892
 S1   C1 #6      C2 #7      C3       18  37  37  37     0     179.395     0.001   0.000   7.000   0.000
 S1   C1 #6      C2 #7      H1       18  37  37   5     0      -1.247     0.003   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       18  37  37  37     0    -179.416     0.001   0.000   7.000   0.000
 S1   C1 #6      C6 #11     H5       18  37  37   5     0       1.535     0.005   0.000   7.000   0.000
 S1   C9 #14     C8 #13     O3       18   1   1   6     0     -56.758     0.002   0.000   0.000   0.300
 S1   C9 #14     C8 #13     C10      18   1   1   1     0    -175.229     0.005   0.000   0.000   0.300
 S1   C9 #14     C8 #13     H6       18   1   1   5     0      63.795     0.003   0.000   0.000   0.300
 O1   S1 #1      N1 #5      C7       32  18  48   3     0     -81.196     0.111   0.000   0.000   0.400
 O1   S1 #1      C1 #6      C2       32  18  37  37     0      24.188    -0.724  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #6      C6       32  18  37  37     0    -155.377    -0.396  -0.173  -0.965  -0.610
 O1   S1 #1      C9 #14     C8       32  18   1   1     0     146.263     0.060   0.000   0.000   0.100
 O1   S1 #1      C9 #14     H7       32  18   1   5     0     -90.600     0.785   0.000   0.585   0.388
 O1   S1 #1      C9 #14     H8       32  18   1   5     0      27.474     0.344   0.000   0.585   0.388
 O2   C7 #12     O3 #4      C8        7   3   6   1     0     179.698     0.000   0.682   7.184  -0.935
 O3   C8 #13     C9 #14     H7        6   1   1   5     0    -178.122     0.002  -0.654   1.072   0.279
 O3   C8 #13     C9 #14     H8        6   1   1   5     0      58.974     0.292  -0.654   1.072   0.279
 O3   C8 #13     C10 #15    H9        6   1   1   5     0      58.797     0.288  -0.654   1.072   0.279
 O3   C8 #13     C10 #15    H10       6   1   1   5     0     179.442     0.000  -0.654   1.072   0.279
 O3   C8 #13     C10 #15    H11       6   1   1   5     0     -59.209     0.297  -0.654   1.072   0.279
 N1   S1 #1      C1 #6      C2       48  18  37  37     0     160.810    -0.199   0.000  -1.200  -0.300
 N1   S1 #1      C1 #6      C6       48  18  37  37     0     -18.756    -0.357   0.000  -1.200  -0.300
 N1   S1 #1      C9 #14     C8       48  18   1   1     0      11.143     0.092   0.000   0.000   0.100
 N1   S1 #1      C9 #14     H7       48  18   1   5     0     134.279     0.169   0.000   0.000   0.195
 N1   S1 #1      C9 #14     H8       48  18   1   5     0    -107.647     0.175   0.000   0.000   0.195
 N1   C7 #12     O3 #4      C8       48   3   6   1     0       0.339     0.000   0.000   5.500   0.000
 C1   S1 #1      N1 #5      C7       37  18  48   3     0     152.363     0.175   0.000   0.000   0.400
 C1   S1 #1      C9 #14     C8       37  18   1   1     0    -101.276     0.078   0.000   0.000   0.100
 C1   S1 #1      C9 #14     H7       37  18   1   5     0      21.860     0.071   0.000   0.000   0.100
 C1   S1 #1      C9 #14     H8       37  18   1   5     0     139.934     0.075   0.000   0.000   0.100
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.346     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H2       37  37  37   5     0     179.684     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0      -0.319     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H4       37  37  37   5     0    -179.562     0.000   0.000   7.000   0.000
 C2   C1 #6      S1 #1      C9       37  37  18   1     0     -88.496    -1.337   0.000  -1.200  -0.300
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       1.025     0.002   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H5       37  37  37   5     0    -178.024     0.008   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.352     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H3       37  37  37   5     0     179.483     0.001   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -1.039     0.002   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -0.366     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H4       37  37  37   5     0     178.878     0.003   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H1       37  37  37   5     0    -179.021     0.002   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5       37  37  37   5     0     178.749     0.003   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H2       37  37  37   5     0    -178.986     0.002   0.000   7.000   0.000
 C6   C1 #6      S1 #1      C9       37  37  18   1     0      91.938    -1.364   0.000  -1.200  -0.300
 C6   C1 #6      C2 #7      H1       37  37  37   5     0     178.319     0.006   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H3       37  37  37   5     0    -179.497     0.001   0.000   7.000   0.000
 C7   O3 #4      C8 #13     C9        3   6   1   1     0      56.541    -0.422  -0.547   0.000   0.320
 C7   O3 #4      C8 #13     C10       3   6   1   1     0     177.109     0.001  -0.547   0.000   0.320
 C7   O3 #4      C8 #13     H6        3   6   1   5     0     -65.960     0.395   0.572   0.000  -0.304
 C7   N1 #5      S1 #1      C9        3  48  18   1     0      43.201     0.073   0.000   0.000   0.400
 C9   C8 #13     C10 #15    H9        1   1   1   5     0     178.680     0.000   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H10       1   1   1   5     0     -60.675    -0.003   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H11       1   1   1   5     0      60.675    -0.003   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H7        1   1   1   5     0      63.407    -0.039   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H8        1   1   1   5     0     -59.497     0.014   0.639  -0.630   0.264
 H1   C2 #7      C3 #8      H2        5  37  37   5     0       0.316     0.000   0.000   7.000   0.000
 H2   C3 #8      C4 #9      H3        5  37  37   5     0       0.145     0.000   0.000   7.000   0.000
 H3   C4 #9      C5 #10     H4        5  37  37   5     0      -0.253     0.000   0.000   7.000   0.000
 H4   C5 #10     C6 #11     H5        5  37  37   5     0      -0.494     0.001   0.000   7.000   0.000
 H6   C8 #13     C9 #14     H7        5   1   1   5     0     -57.569    -0.768   0.284  -1.386   0.314
 H6   C8 #13     C9 #14     H8        5   1   1   5     0     179.527     0.000   0.284  -1.386   0.314
 H6   C8 #13     C10 #15    H9        5   1   1   5     0     -58.298    -0.786   0.284  -1.386   0.314
 H6   C8 #13     C10 #15    H10       5   1   1   5     0      62.347    -0.878   0.284  -1.386   0.314
 H6   C8 #13     C10 #15    H11       5   1   1   5     0    -176.303    -0.003   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.8422


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -88.958    25.759    53.768   -28.009  -109.252    -5.465

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      S1 #1       3.503   -0.087    0.343   -0.430  -45.675  3.784  0.130 
 O2 #3      O1 #2       4.121   -0.047    0.011   -0.058   29.500  3.559  0.076 
 O3 #4      S1 #1       2.936    1.410    2.843   -1.433  -40.999  3.807  0.133 
 O3 #4      O1 #2       3.914   -0.062    0.025   -0.086   23.415  3.590  0.076 
 C1 #6      O3 #4       4.296   -0.050    0.020   -0.071    0.296  3.936  0.063 
 C2 #7      O1 #2       2.936    1.143    2.027   -0.884    8.131  3.955  0.064 
 C2 #7      N1 #5       3.943   -0.063    0.127   -0.190    9.538  4.134  0.070 
 C3 #8      S1 #1       4.050   -0.133    0.156   -0.289  -10.419  4.100  0.133 
 C3 #8      O1 #2       4.315   -0.052    0.021   -0.073    7.418  3.955  0.064 
 C4 #9      S1 #1       4.567   -0.099    0.033   -0.131  -12.334  4.100  0.133 
 C4 #9      C1 #6       2.784    4.117    6.017   -1.900    0.119  4.193  0.068 
 C5 #10     S1 #1       4.063   -0.133    0.150   -0.283  -10.384  4.100  0.133 
 C5 #10     N1 #5       4.380   -0.062    0.033   -0.095   11.464  4.134  0.070 
 C5 #10     C2 #7       2.796    3.939    5.785   -1.846    1.969  4.193  0.068 
 C6 #11     O1 #2       3.860   -0.063    0.088   -0.151    6.211  3.955  0.064 
 C6 #11     N1 #5       2.996    1.665    2.782   -1.117   12.505  4.134  0.070 
 C6 #11     C3 #8       2.798    3.916    5.755   -1.839    1.968  4.193  0.068 
 C7 #12     O1 #2       3.399    0.000    0.294   -0.294  -53.984  3.823  0.068 
 C7 #12     C1 #6       3.935   -0.063    0.111   -0.174   -0.647  4.095  0.067 
 C7 #12     C6 #11      4.236   -0.064    0.043   -0.107  -13.366  4.095  0.067 
 C8 #13     O1 #2       3.799   -0.069    0.068   -0.137  -11.778  3.795  0.069 
 C8 #13     O2 #3       3.541   -0.057    0.136   -0.192  -11.068  3.747  0.067 
 C8 #13     N1 #5       2.646    4.456    6.475   -2.020  -26.375  4.007  0.070 
 C8 #13     C1 #6       3.609    0.007    0.300   -0.293   -0.172  4.075  0.067 
 C8 #13     C2 #7       4.669   -0.043    0.011   -0.054   -2.956  4.075  0.067 
 C8 #13     C6 #11      3.918   -0.063    0.109   -0.172   -3.515  4.075  0.067 
 C9 #14     O2 #3       4.034   -0.056    0.026   -0.082   -4.876  3.747  0.067 
 C9 #14     C2 #7       3.546    0.041    0.370   -0.329   -1.093  4.075  0.067 
 C9 #14     C6 #11      3.601    0.010    0.308   -0.298   -1.076  4.075  0.067 
 C9 #14     C7 #12      2.893    1.472    2.506   -1.033   10.237  3.961  0.068 
 C10 #15    S1 #1       4.055   -0.132    0.102   -0.234    0.000  3.968  0.135 
 C10 #15    N1 #5       4.150   -0.066    0.044   -0.111    0.000  4.007  0.070 
 C10 #15    C7 #12      3.682   -0.048    0.170   -0.218    0.000  3.961  0.068 
 H1 #16     S1 #1       2.891    0.370    0.856   -0.486   14.524  3.643  0.054 
 H1 #16     O1 #2       2.562    0.443    0.849   -0.405  -12.395  3.368  0.034 
 H1 #16     C4 #9       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H1 #16     C5 #10      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H1 #16     C6 #11      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H1 #16     C9 #14      3.596   -0.028    0.028   -0.056    1.437  3.599  0.028 
 H2 #17     C1 #6       3.401   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H2 #17     C5 #10      3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H2 #17     C6 #11      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #17     H1 #16      2.474    0.057    0.199   -0.141    2.220  2.970  0.022 
 H3 #18     C1 #6       3.871   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H3 #18     C2 #7       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #18     C6 #11      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #18     H2 #17      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H4 #19     C1 #6       3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H4 #19     C2 #7       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H4 #19     C3 #8       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H4 #19     H3 #18      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H5 #20     S1 #1       2.931    0.292    0.737   -0.445   14.328  3.643  0.054 
 H5 #20     N1 #5       2.598    0.926    1.457   -0.531  -19.175  3.700  0.027 
 H5 #20     C2 #7       3.420   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H5 #20     C3 #8       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #20     C4 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H5 #20     C7 #12      3.688   -0.027    0.023   -0.050   15.326  3.633  0.027 
 H5 #20     C8 #13      3.605   -0.028    0.027   -0.055    3.815  3.599  0.028 
 H5 #20     C9 #14      3.699   -0.027    0.020   -0.047    1.398  3.599  0.028 
 H5 #20     H4 #19      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H6 #21     S1 #1       2.902    0.347    0.822   -0.475    0.000  3.643  0.054 
 H6 #21     N1 #5       2.664    0.698    1.151   -0.453    0.000  3.700  0.027 
 H6 #21     C1 #6       3.370    0.000    0.107   -0.106    0.000  3.793  0.025 
 H6 #21     C6 #11      3.289    0.018    0.143   -0.124    0.000  3.793  0.025 
 H6 #21     C7 #12      2.732    0.413    0.760   -0.347    0.000  3.633  0.027 
 H6 #21     H5 #20      2.827   -0.019    0.040   -0.060    0.000  2.970  0.022 
 H7 #22     O1 #2       3.111   -0.022    0.093   -0.116    0.000  3.368  0.034 
 H7 #22     O3 #4       3.393   -0.035    0.027   -0.062    0.000  3.325  0.035 
 H7 #22     N1 #5       3.450   -0.020    0.065   -0.086    0.000  3.700  0.027 
 H7 #22     C1 #6       2.701    0.719    1.159   -0.441    0.000  3.793  0.025 
 H7 #22     C2 #7       3.159    0.066    0.227   -0.161    0.000  3.793  0.025 
 H7 #22     C6 #11      3.501   -0.016    0.067   -0.083    0.000  3.793  0.025 
 H7 #22     C7 #12      3.907   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H7 #22     C10 #15     2.818    0.237    0.512   -0.275    0.000  3.599  0.028 
 H7 #22     H6 #21      2.547    0.025    0.142   -0.117    0.000  2.970  0.022 
 H8 #23     O1 #2       2.603    0.353    0.719   -0.366    0.000  3.368  0.034 
 H8 #23     O3 #4       2.687    0.175    0.456   -0.281    0.000  3.325  0.035 
 H8 #23     N1 #5       3.231    0.014    0.145   -0.131    0.000  3.700  0.027 
 H8 #23     C1 #6       3.622   -0.022    0.044   -0.066    0.000  3.793  0.025 
 H8 #23     C7 #12      3.207    0.005    0.129   -0.124    0.000  3.633  0.027 
 H8 #23     C10 #15     2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H8 #23     H6 #21      3.091   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H9 #24     O3 #4       2.634    0.247    0.566   -0.320    0.000  3.325  0.035 
 H9 #24     C9 #14      3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H9 #24     H6 #21      2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H10 #25    O3 #4       3.358   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H10 #25    C9 #14      2.774    0.301    0.604   -0.304    0.000  3.599  0.028 
 H10 #25    H6 #21      2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H10 #25    H7 #22      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H10 #25    H8 #23      3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H11 #26    O3 #4       2.649    0.225    0.534   -0.309    0.000  3.325  0.035 
 H11 #26    C9 #14      2.771    0.305    0.611   -0.306    0.000  3.599  0.028 
 H11 #26    H6 #21      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H11 #26    H8 #23      2.574    0.016    0.126   -0.110    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIZGEA

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    C1 #2         2    C2 #3         2    C3 #4         2
 C4 #5         2    CL1 #6       12    CL2 #7       12    CL3 #8       12
 CL4 #9       12    N1 #10       43    S2 #11       18    O1 #12       32
 O2 #13       32    C5 #14       37    C6 #15       37    C7 #16       37
 C8 #17       37    C9 #18       37    C10 #19      37    C11 #20       1
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       >S=N   C1 #2       C=C    C2 #3       C=C    C3 #4       C=C 
 C4 #5       C=C    CL1 #6      CL     CL2 #7      CL     CL3 #8      CL  
 CL4 #9      CL     N1 #10      NSO2   S2 #11      SO2N   O1 #12      O2S 
 O2 #13      O2S    C5 #14      CB     C6 #15      CB     C7 #16      CB  
 C8 #17      CB     C9 #18      CB     C10 #19     CB     C11 #20     CR  
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.023    C1 #2      0.196    C2 #3      0.140    C3 #4      0.140
 C4 #5      0.196    CL1 #6    -0.140    CL2 #7    -0.140    CL3 #8    -0.140
 CL4 #9    -0.140    N1 #10    -0.273    S2 #11     1.447    O1 #12    -0.650
 O2 #13    -0.650    C5 #14    -0.009    C6 #15    -0.150    C7 #16    -0.150
 C8 #17    -0.143    C9 #18    -0.150    C10 #19   -0.150    C11 #20    0.143
 H1 #21     0.150    H2 #22     0.150    H3 #23     0.150    H4 #24     0.150
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    CL1 #6     0.000    CL2 #7     0.000    CL3 #8     0.000
 CL4 #9     0.000    N1 #10     0.000    S2 #11     0.000    O1 #12     0.000
 O2 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    C9 #18     0.000    C10 #19    0.000    C11 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     63.61449
 
 Bond Stretching          2.08606
 Angle Bending           15.60107
 Out-of-Plane Bending     0.04666
 Stretch-Bend            -0.82853
 Bond Torsion
     Rotatable Bonds     -1.60976
     Ring Bonds           5.73537
     Total Torsion        4.12561
 Nonbonded
     vdW Repulsion       55.98959
     vdW Attraction     -37.26728
     Net vdW             18.72231
 Electrostatic           23.86131
 
     RMS gradient =  3.63E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         17    2     0      1.784    1.773    0.011     0.025     3.247
 S1 #1      C4 #5         17    2     0      1.781    1.773    0.008     0.015     3.247
 S1 #1      N1 #10        17   43     0      1.603    1.601    0.002     0.002     4.900
 C1 #2      C2 #3          2    2     0      1.338    1.333    0.005     0.017     9.505
 C1 #2      CL1 #6         2   12     0      1.695    1.720   -0.025     0.156     3.390
 C2 #3      C3 #4          2    2     1      1.452    1.430    0.022     0.185     5.310
 C2 #3      CL2 #7         2   12     0      1.713    1.720   -0.007     0.013     3.390
 C3 #4      C4 #5          2    2     0      1.339    1.333    0.006     0.021     9.505
 C3 #4      CL3 #8         2   12     0      1.713    1.720   -0.007     0.013     3.390
 C4 #5      CL4 #9         2   12     0      1.695    1.720   -0.025     0.156     3.390
 N1 #10     S2 #11        43   18     0      1.712    1.710    0.002     0.001     3.301
 S2 #11     O1 #12        18   32     0      1.449    1.450   -0.001     0.001    10.748
 S2 #11     O2 #13        18   32     0      1.451    1.450    0.001     0.000    10.748
 S2 #11     C5 #14        18   37     0      1.776    1.770    0.006     0.010     3.281
 C5 #14     C6 #15        37   37     0      1.397    1.374    0.023     0.201     5.573
 C5 #14     C10 #19       37   37     0      1.397    1.374    0.023     0.210     5.573
 C6 #15     C7 #16        37   37     0      1.396    1.374    0.022     0.182     5.573
 C6 #15     H1 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #16     C8 #17        37   37     0      1.402    1.374    0.028     0.294     5.573
 C7 #16     H2 #22        37    5     0      1.088    1.084    0.004     0.008     5.306
 C8 #17     C9 #18        37   37     0      1.402    1.374    0.028     0.292     5.573
 C8 #17     C11 #20       37    1     0      1.501    1.486    0.015     0.079     4.957
 C9 #18     C10 #19       37   37     0      1.396    1.374    0.022     0.181     5.573
 C9 #18     H3 #23        37    5     0      1.088    1.084    0.004     0.008     5.306
 C10 #19    H4 #24        37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #20    H5 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #20    H6 #26         1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #20    H7 #27         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.0861


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     2   17    2    0      89.478     97.901     -8.423      2.162      1.313
 C1   S1 #1      N1     2   17   43    0     111.194    108.882      2.312      0.139      1.207
 C4   S1 #1      N1     2   17   43    0     114.471    108.882      5.589      0.794      1.207
 S1   C1 #2      C2    17    2    2    0     111.981    117.167     -5.186      0.597      0.977
 S1   C1 #2      CL1   17    2   12    0     118.508    114.206      4.302      0.437      1.110
 C2   C1 #2      CL1    2    2   12    0     129.510    120.132      9.378      1.677      0.931
 C1   C2 #3      C3     2    2    2    1     113.200    121.550     -8.350      1.208      0.747
 C1   C2 #3      CL2    2    2   12    0     124.119    120.132      3.987      0.315      0.931
 C3   C2 #3      CL2    2    2   12    1     122.676    117.526      5.150      0.537      0.957
 C2   C3 #4      C4     2    2    2    1     113.300    121.550     -8.250      1.179      0.747
 C2   C3 #4      CL3    2    2   12    1     122.573    117.526      5.047      0.516      0.957
 C4   C3 #4      CL3    2    2   12    0     124.126    120.132      3.994      0.316      0.931
 S1   C4 #5      C3    17    2    2    0     111.973    117.167     -5.194      0.599      0.977
 S1   C4 #5      CL4   17    2   12    0     118.658    114.206      4.452      0.467      1.110
 C3   C4 #5      CL4    2    2   12    0     129.217    120.132      9.085      1.578      0.931
 S1   N1 #10     S2    17   43   18    0     118.007    111.904      6.103      1.069      1.367
 N1   S2 #11     O1    43   18   32    0     109.199    108.548      0.651      0.015      1.569
 N1   S2 #11     O2    43   18   32    0     109.694    108.548      1.146      0.045      1.569
 N1   S2 #11     C5    43   18   37    0     100.154     99.200      0.954      0.028      1.416
 O1   S2 #11     O2    32   18   32    0     120.557    120.924     -0.367      0.005      1.569
 O1   S2 #11     C5    32   18   37    0     107.758    105.280      2.478      0.198      1.497
 O2   S2 #11     C5    32   18   37    0     107.509    105.280      2.229      0.161      1.497
 S2   C5 #14     C6    18   37   37    0     119.760    113.991      5.769      0.721      1.029
 S2   C5 #14     C10   18   37   37    0     119.460    113.991      5.469      0.649      1.029
 C6   C5 #14     C10   37   37   37    0     120.745    119.977      0.768      0.009      0.669
 C5   C6 #15     C7    37   37   37    0     119.436    119.977     -0.541      0.004      0.669
 C5   C6 #15     H1    37   37    5    0     121.005    120.571      0.434      0.002      0.563
 C7   C6 #15     H1    37   37    5    0     119.558    120.571     -1.013      0.013      0.563
 C6   C7 #16     C8    37   37   37    0     120.492    119.977      0.515      0.004      0.669
 C6   C7 #16     H2    37   37    5    0     119.268    120.571     -1.303      0.021      0.563
 C8   C7 #16     H2    37   37    5    0     120.239    120.571     -0.332      0.001      0.563
 C7   C8 #17     C9    37   37   37    0     119.377    119.977     -0.600      0.005      0.669
 C7   C8 #17     C11   37   37    1    0     120.275    120.419     -0.144      0.000      0.803
 C9   C8 #17     C11   37   37    1    0     120.280    120.419     -0.139      0.000      0.803
 C8   C9 #18     C10   37   37   37    0     120.473    119.977      0.496      0.004      0.669
 C8   C9 #18     H3    37   37    5    0     120.235    120.571     -0.336      0.001      0.563
 C10  C9 #18     H3    37   37    5    0     119.291    120.571     -1.280      0.020      0.563
 C5   C10 #19    C9    37   37   37    0     119.450    119.977     -0.527      0.004      0.669
 C5   C10 #19    H4    37   37    5    0     120.995    120.571      0.424      0.002      0.563
 C9   C10 #19    H4    37   37    5    0     119.554    120.571     -1.017      0.013      0.563
 C8   C11 #20    H5    37    1    5    0     110.881    109.491      1.390      0.026      0.627
 C8   C11 #20    H6    37    1    5    0     109.977    109.491      0.486      0.003      0.627
 C8   C11 #20    H7    37    1    5    0     110.881    109.491      1.390      0.026      0.627
 H5   C11 #20    H6     5    1    5    0     108.896    108.836      0.060      0.000      0.516
 H5   C11 #20    H7     5    1    5    0     107.232    108.836     -1.604      0.029      0.516
 H6   C11 #20    H7     5    1    5    0     108.897    108.836      0.061      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    15.6011


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     2   17    2    0      89.478     -8.423      0.011     -0.067      0.300
 C4   S1 #1      C1     2   17    2    0      89.478     -8.423      0.008     -0.052      0.300
 C1   S1 #1      N1     2   17   43    0     111.194      2.312      0.011      0.018      0.300
 N1   S1 #1      C1    43   17    2    0     111.194      2.312      0.002      0.004      0.300
 C4   S1 #1      N1     2   17   43    0     114.471      5.589      0.008      0.034      0.300
 N1   S1 #1      C4    43   17    2    0     114.471      5.589      0.002      0.010      0.300
 S1   C1 #2      C2    17    2    2    0     111.981     -5.186      0.011     -0.068      0.500
 C2   C1 #2      S1     2    2   17    0     111.981     -5.186      0.005     -0.020      0.300
 S1   C1 #2      CL1   17    2   12    0     118.508      4.302      0.011      0.057      0.500
 CL1  C1 #2      S1    12    2   17    0     118.508      4.302     -0.025     -0.133      0.500
 C2   C1 #2      CL1    2    2   12    0     129.510      9.378      0.005      0.036      0.300
 CL1  C1 #2      C2    12    2    2    0     129.510      9.378     -0.025     -0.291      0.500
 C1   C2 #3      C3     2    2    2    1     113.200     -8.350      0.005     -0.023      0.219
 C3   C2 #3      C1     2    2    2    1     113.200     -8.350      0.022     -0.118      0.250
 C1   C2 #3      CL2    2    2   12    0     124.119      3.987      0.005      0.015      0.300
 CL2  C2 #3      C1    12    2    2    0     124.119      3.987     -0.007     -0.037      0.500
 C3   C2 #3      CL2    2    2   12    1     122.676      5.150      0.022      0.087      0.300
 CL2  C2 #3      C3    12    2    2    1     122.676      5.150     -0.007     -0.047      0.500
 C2   C3 #4      C4     2    2    2    1     113.300     -8.250      0.022     -0.116      0.250
 C4   C3 #4      C2     2    2    2    1     113.300     -8.250      0.006     -0.025      0.219
 C2   C3 #4      CL3    2    2   12    1     122.573      5.047      0.022      0.086      0.300
 CL3  C3 #4      C2    12    2    2    1     122.573      5.047     -0.007     -0.045      0.500
 C4   C3 #4      CL3    2    2   12    0     124.126      3.994      0.006      0.017      0.300
 CL3  C3 #4      C4    12    2    2    0     124.126      3.994     -0.007     -0.036      0.500
 S1   C4 #5      C3    17    2    2    0     111.973     -5.194      0.008     -0.053      0.500
 C3   C4 #5      S1     2    2   17    0     111.973     -5.194      0.006     -0.022      0.300
 S1   C4 #5      CL4   17    2   12    0     118.658      4.452      0.008      0.045      0.500
 CL4  C4 #5      S1    12    2   17    0     118.658      4.452     -0.025     -0.138      0.500
 C3   C4 #5      CL4    2    2   12    0     129.217      9.085      0.006      0.038      0.300
 CL4  C4 #5      C3    12    2    2    0     129.217      9.085     -0.025     -0.282      0.500
 S1   N1 #10     S2    17   43   18    0     118.007      6.103      0.002      0.018      0.500
 S2   N1 #10     S1    18   43   17    0     118.007      6.103      0.002      0.016      0.500
 N1   S2 #11     O1    43   18   32    0     109.199      0.651      0.002      0.001      0.281
 O1   S2 #11     N1    32   18   43    0     109.199      0.651     -0.001     -0.001      0.384
 N1   S2 #11     O2    43   18   32    0     109.694      1.146      0.002      0.002      0.281
 O2   S2 #11     N1    32   18   43    0     109.694      1.146      0.001      0.001      0.384
 N1   S2 #11     C5    43   18   37    0     100.154      0.954      0.002      0.002      0.300
 C5   S2 #11     N1    37   18   43    0     100.154      0.954      0.006      0.005      0.300
 O1   S2 #11     O2    32   18   32    0     120.557     -0.367     -0.001      0.000      0.404
 O2   S2 #11     O1    32   18   32    0     120.557     -0.367      0.001      0.000      0.404
 O1   S2 #11     C5    32   18   37    0     107.758      2.478     -0.001     -0.002      0.300
 C5   S2 #11     O1    37   18   32    0     107.758      2.478      0.006      0.012      0.300
 O2   S2 #11     C5    32   18   37    0     107.509      2.229      0.001      0.001      0.300
 C5   S2 #11     O2    37   18   32    0     107.509      2.229      0.006      0.011      0.300
 S2   C5 #14     C6    18   37   37    0     119.760      5.769      0.006      0.047      0.500
 C6   C5 #14     S2    37   37   18    0     119.760      5.769      0.023      0.100      0.300
 S2   C5 #14     C10   18   37   37    0     119.460      5.469      0.006      0.044      0.500
 C10  C5 #14     S2    37   37   18    0     119.460      5.469      0.023      0.097      0.300
 C6   C5 #14     C10   37   37   37    0     120.745      0.768      0.023     -0.018     -0.411
 C10  C5 #14     C6    37   37   37    0     120.745      0.768      0.023     -0.019     -0.411
 C5   C6 #15     C7    37   37   37    0     119.436     -0.541      0.023      0.013     -0.411
 C7   C6 #15     C5    37   37   37    0     119.436     -0.541      0.022      0.012     -0.411
 C5   C6 #15     H1    37   37    5    0     121.005      0.434      0.023      0.006      0.250
 H1   C6 #15     C5     5   37   37    0     121.005      0.434      0.004      0.001      0.279
 C7   C6 #15     H1    37   37    5    0     119.558     -1.013      0.022     -0.014      0.250
 H1   C6 #15     C7     5   37   37    0     119.558     -1.013      0.004     -0.003      0.279
 C6   C7 #16     C8    37   37   37    0     120.492      0.515      0.022     -0.012     -0.411
 C8   C7 #16     C6    37   37   37    0     120.492      0.515      0.028     -0.015     -0.411
 C6   C7 #16     H2    37   37    5    0     119.268     -1.303      0.022     -0.018      0.250
 H2   C7 #16     C6     5   37   37    0     119.268     -1.303      0.004     -0.004      0.279
 C8   C7 #16     H2    37   37    5    0     120.239     -0.332      0.028     -0.006      0.250
 H2   C7 #16     C8     5   37   37    0     120.239     -0.332      0.004     -0.001      0.279
 C7   C8 #17     C9    37   37   37    0     119.377     -0.600      0.028      0.017     -0.411
 C9   C8 #17     C7    37   37   37    0     119.377     -0.600      0.028      0.017     -0.411
 C7   C8 #17     C11   37   37    1    0     120.275     -0.144      0.028     -0.003      0.311
 C11  C8 #17     C7     1   37   37    0     120.275     -0.144      0.015     -0.003      0.485
 C9   C8 #17     C11   37   37    1    0     120.280     -0.139      0.028     -0.003      0.311
 C11  C8 #17     C9     1   37   37    0     120.280     -0.139      0.015     -0.003      0.485
 C8   C9 #18     C10   37   37   37    0     120.473      0.496      0.028     -0.014     -0.411
 C10  C9 #18     C8    37   37   37    0     120.473      0.496      0.022     -0.011     -0.411
 C8   C9 #18     H3    37   37    5    0     120.235     -0.336      0.028     -0.006      0.250
 H3   C9 #18     C8     5   37   37    0     120.235     -0.336      0.004     -0.001      0.279
 C10  C9 #18     H3    37   37    5    0     119.291     -1.280      0.022     -0.017      0.250
 H3   C9 #18     C10    5   37   37    0     119.291     -1.280      0.004     -0.004      0.279
 C5   C10 #19    C9    37   37   37    0     119.450     -0.527      0.023      0.013     -0.411
 C9   C10 #19    C5    37   37   37    0     119.450     -0.527      0.022      0.012     -0.411
 C5   C10 #19    H4    37   37    5    0     120.995      0.424      0.023      0.006      0.250
 H4   C10 #19    C5     5   37   37    0     120.995      0.424      0.004      0.001      0.279
 C9   C10 #19    H4    37   37    5    0     119.554     -1.017      0.022     -0.014      0.250
 H4   C10 #19    C9     5   37   37    0     119.554     -1.017      0.004     -0.003      0.279
 C8   C11 #20    H5    37    1    5    0     110.881      1.390      0.015      0.015      0.287
 H5   C11 #20    C8     5    1   37    0     110.881      1.390      0.002      0.001      0.074
 C8   C11 #20    H6    37    1    5    0     109.977      0.486      0.015      0.005      0.287
 H6   C11 #20    C8     5    1   37    0     109.977      0.486      0.001      0.000      0.074
 C8   C11 #20    H7    37    1    5    0     110.881      1.390      0.015      0.015      0.287
 H7   C11 #20    C8     5    1   37    0     110.881      1.390      0.002      0.001      0.074
 H5   C11 #20    H6     5    1    5    0     108.896      0.060      0.002      0.000      0.115
 H6   C11 #20    H5     5    1    5    0     108.896      0.060      0.001      0.000      0.115
 H5   C11 #20    H7     5    1    5    0     107.232     -1.604      0.002     -0.001      0.115
 H7   C11 #20    H5     5    1    5    0     107.232     -1.604      0.002     -0.001      0.115
 H6   C11 #20    H7     5    1    5    0     108.897      0.061      0.001      0.000      0.115
 H7   C11 #20    H6     5    1    5    0     108.897      0.061      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8285


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   S1   C4   N1 #10         2 17  2 43       -56.815       0.000      0.000
 C1   S1   N1   C4 #5          2 17 43  2        63.842       0.000      0.000
 C4   S1   N1   C1 #2          2 17 43  2       -66.848       0.000      0.000
 S1   C1   C2   CL1 #6        17  2  2 12        -0.282       0.000      0.020
 S1   C1   CL1  C2 #3         17  2 12  2         0.297       0.000      0.020
 C2   C1   CL1  S1 #1          2  2 12 17        -0.339       0.000      0.020
 C1   C2   C3   CL2 #7         2  2  2 12         0.645       0.000      0.020
 C1   C2   CL2  C3 #4          2  2 12  2        -0.716       0.000      0.020
 C3   C2   CL2  C1 #2          2  2 12  2         0.704       0.000      0.020
 C2   C3   C4   CL3 #8         2  2  2 12        -0.260       0.000      0.020
 C2   C3   CL3  C4 #5          2  2 12  2         0.284       0.000      0.020
 C4   C3   CL3  C2 #3          2  2 12  2        -0.289       0.000      0.020
 S1   C4   C3   CL4 #9        17  2  2 12         3.563       0.006      0.020
 S1   C4   CL4  C3 #4         17  2 12  2        -3.766       0.006      0.020
 C3   C4   CL4  S1 #1          2  2 12 17         4.266       0.008      0.020
 S2   C5   C6   C10 #19       18 37 37 37        -1.854       0.003      0.035
 S2   C5   C10  C6 #15        18 37 37 37         1.848       0.003      0.035
 C6   C5   C10  S2 #11        37 37 37 18        -1.872       0.003      0.035
 C5   C6   C7   H1 #21        37 37 37  5         0.245       0.000      0.015
 C5   C6   H1   C7 #16        37 37  5 37        -0.249       0.000      0.015
 C7   C6   H1   C5 #14        37 37  5 37         0.245       0.000      0.015
 C6   C7   C8   H2 #22        37 37 37  5         0.211       0.000      0.015
 C6   C7   H2   C8 #17        37 37  5 37        -0.208       0.000      0.015
 C8   C7   H2   C6 #15        37 37  5 37         0.210       0.000      0.015
 C7   C8   C9   C11 #20       37 37 37  1         2.591       0.006      0.040
 C7   C8   C11  C9 #18        37 37  1 37        -2.615       0.006      0.040
 C9   C8   C11  C7 #16        37 37  1 37         2.615       0.006      0.040
 C8   C9   C10  H3 #23        37 37 37  5         0.222       0.000      0.015
 C8   C9   H3   C10 #19       37 37  5 37        -0.221       0.000      0.015
 C10  C9   H3   C8 #17        37 37  5 37         0.219       0.000      0.015
 C5   C10  C9   H4 #24        37 37 37  5        -0.267       0.000      0.015
 C5   C10  H4   C9 #18        37 37  5 37         0.271       0.000      0.015
 C9   C10  H4   C5 #14        37 37  5 37        -0.267       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0467


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      C3       17   2   2   2     0      -1.533     0.009   0.000  12.000   0.000
 S1   C1 #2      C2 #3      CL2      17   2   2  12     0     179.246     0.002   0.000  12.000   0.000
 S1   C4 #5      C3 #4      C2       17   2   2   2     0       2.059     0.015   0.000  12.000   0.000
 S1   C4 #5      C3 #4      CL3      17   2   2  12     0    -177.626     0.021   0.000  12.000   0.000
 S1   N1 #10     S2 #11     O1       17  43  18  32     0     -82.619     0.109   0.000   0.000   0.350
 S1   N1 #10     S2 #11     O2       17  43  18  32     0      51.521     0.017   0.000   0.000   0.350
 S1   N1 #10     S2 #11     C5       17  43  18  37     0     164.397     0.055   0.000   0.000   0.350
 C1   S1 #1      C4 #5      C3        2  17   2   2     0      -2.422     0.003   0.000   1.423   0.000
 C1   S1 #1      C4 #5      CL4       2  17   2  12     0    -178.361     0.001   0.000   1.423   0.000
 C1   S1 #1      N1 #10     S2        2  17  43  18     0     -65.057     3.120   0.000   3.795   0.000
 C1   C2 #3      C3 #4      C4        2   2   2   2     1      -0.347     0.971   0.094   1.621   0.877
 C1   C2 #3      C3 #4      CL3       2   2   2  12     1     179.344     0.000   0.000   1.800   0.000
 C2   C1 #2      S1 #1      C4        2   2  17   2     0       2.224     0.002   0.000   1.423   0.000
 C2   C1 #2      S1 #1      N1        2   2  17  43     0     118.377     1.102   0.000   1.423   0.000
 C2   C3 #4      C4 #5      CL4       2   2   2  12     0     177.459     0.024   0.000  12.000   0.000
 C3   C2 #3      C1 #2      CL1       2   2   2  12     0     178.833     0.005   0.000  12.000   0.000
 C3   C4 #5      S1 #1      N1        2   2  17  43     0    -115.568     1.158   0.000   1.423   0.000
 C4   S1 #1      C1 #2      CL1       2  17   2  12     0    -178.097     0.002   0.000   1.423   0.000
 C4   S1 #1      N1 #10     S2        2  17  43  18     0      34.482     1.216   0.000   3.795   0.000
 C4   C3 #4      C2 #3      CL2       2   2   2  12     1     178.887     0.001   0.000   1.800   0.000
 CL1  C1 #2      S1 #1      N1       12   2  17  43     0     -61.944     1.108   0.000   1.423   0.000
 CL1  C1 #2      C2 #3      CL2      12   2   2  12     0      -0.389     0.001   0.000  12.000   0.000
 CL2  C2 #3      C3 #4      CL3      12   2   2  12     1      -1.422     0.001   0.000   1.800   0.000
 CL3  C3 #4      C4 #5      CL4      12   2   2  12     0      -2.227     0.018   0.000  12.000   0.000
 CL4  C4 #5      S1 #1      N1       12   2  17  43     0      68.493     1.232   0.000   1.423   0.000
 N1   S2 #11     C5 #14     C6       43  18  37  37     0      94.197    -1.852   0.228  -1.741  -0.371
 N1   S2 #11     C5 #14     C10      43  18  37  37     0     -87.932    -1.786   0.228  -1.741  -0.371
 S2   C5 #14     C6 #15     C7       18  37  37  37     0     179.109     0.002   0.000   7.000   0.000
 S2   C5 #14     C6 #15     H1       18  37  37   5     0      -0.605     0.001   0.000   7.000   0.000
 S2   C5 #14     C10 #19    C9       18  37  37  37     0    -179.120     0.002   0.000   7.000   0.000
 S2   C5 #14     C10 #19    H4       18  37  37   5     0       0.569     0.001   0.000   7.000   0.000
 O1   S2 #11     C5 #14     C6       32  18  37  37     0     -19.892    -0.739  -0.173  -0.965  -0.610
 O1   S2 #11     C5 #14     C10      32  18  37  37     0     157.979    -0.323  -0.173  -0.965  -0.610
 O2   S2 #11     C5 #14     C6       32  18  37  37     0    -151.253    -0.519  -0.173  -0.965  -0.610
 O2   S2 #11     C5 #14     C10      32  18  37  37     0      26.618    -0.716  -0.173  -0.965  -0.610
 C5   C6 #15     C7 #16     C8       37  37  37  37     0       0.079     0.000   0.000   7.000   0.000
 C5   C6 #15     C7 #16     H2       37  37  37   5     0    -179.679     0.000   0.000   7.000   0.000
 C5   C10 #19    C9 #18     C8       37  37  37  37     0      -0.069     0.000   0.000   7.000   0.000
 C5   C10 #19    C9 #18     H3       37  37  37   5     0     179.677     0.000   0.000   7.000   0.000
 C6   C5 #14     C10 #19    C9       37  37  37  37     0      -1.271     0.003   0.000   7.000   0.000
 C6   C5 #14     C10 #19    H4       37  37  37   5     0     178.418     0.005   0.000   7.000   0.000
 C6   C7 #16     C8 #17     C9       37  37  37  37     0      -1.391     0.004   0.000   7.000   0.000
 C6   C7 #16     C8 #17     C11      37  37  37   1     0    -178.391     0.006   0.000   7.000   0.000
 C7   C6 #15     C5 #14     C10      37  37  37  37     0       1.266     0.003   0.000   7.000   0.000
 C7   C8 #17     C9 #18     C10      37  37  37  37     0       1.386     0.004   0.000   7.000   0.000
 C7   C8 #17     C9 #18     H3       37  37  37   5     0    -178.357     0.006   0.000   7.000   0.000
 C7   C8 #17     C11 #20    H5       37  37   1   5     0    -151.024     0.086   0.000  -0.420   0.391
 C7   C8 #17     C11 #20    H6       37  37   1   5     0      88.479    -0.240   0.000  -0.420   0.391
 C7   C8 #17     C11 #20    H7       37  37   1   5     0     -32.019     0.057   0.000  -0.420   0.391
 C8   C7 #16     C6 #15     H1       37  37  37   5     0     179.797     0.000   0.000   7.000   0.000
 C8   C9 #18     C10 #19    H4       37  37  37   5     0    -179.762     0.000   0.000   7.000   0.000
 C9   C8 #17     C7 #16     H2       37  37  37   5     0     178.364     0.006   0.000   7.000   0.000
 C9   C8 #17     C11 #20    H5       37  37   1   5     0      32.004     0.057   0.000  -0.420   0.391
 C9   C8 #17     C11 #20    H6       37  37   1   5     0     -88.493    -0.240   0.000  -0.420   0.391
 C9   C8 #17     C11 #20    H7       37  37   1   5     0     151.009     0.087   0.000  -0.420   0.391
 C10  C5 #14     C6 #15     H1       37  37  37   5     0    -178.448     0.005   0.000   7.000   0.000
 C10  C9 #18     C8 #17     C11      37  37  37   1     0     178.385     0.006   0.000   7.000   0.000
 C11  C8 #17     C7 #16     H2        1  37  37   5     0       1.365     0.004   0.000   7.000   0.000
 C11  C8 #17     C9 #18     H3        1  37  37   5     0      -1.358     0.004   0.000   7.000   0.000
 H1   C6 #15     C7 #16     H2        5  37  37   5     0       0.039     0.000   0.000   7.000   0.000
 H3   C9 #18     C10 #19    H4        5  37  37   5     0      -0.016     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.1256


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    40.974    18.722    55.990   -37.267    23.861    -1.610

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL1 #6     C3 #4       3.990   -0.129    0.220   -0.349   -1.208  4.142  0.136 
 CL1 #6     C4 #5       4.163   -0.136    0.128   -0.264   -1.622  4.142  0.136 
 CL2 #7     S1 #1       4.270   -0.264    0.203   -0.467   -0.186  4.176  0.270 
 CL2 #7     C4 #5       3.947   -0.123    0.251   -0.374   -1.710  4.142  0.136 
 CL2 #7     CL1 #6      3.379    0.879    2.786   -1.907    1.424  4.089  0.276 
 CL3 #8     S1 #1       4.268   -0.264    0.204   -0.468   -0.186  4.176  0.270 
 CL3 #8     C1 #2       3.945   -0.122    0.253   -0.375   -1.710  4.142  0.136 
 CL3 #8     CL2 #7      3.300    1.408    3.632   -2.224    1.457  4.089  0.276 
 CL4 #9     C1 #2       4.165   -0.136    0.127   -0.263   -1.622  4.142  0.136 
 CL4 #9     C2 #3       3.989   -0.129    0.220   -0.349   -1.208  4.142  0.136 
 CL4 #9     CL3 #8      3.373    0.911    2.839   -1.928    1.426  4.089  0.276 
 N1 #10     C2 #3       3.707   -0.035    0.209   -0.244   -2.534  4.055  0.068 
 N1 #10     C3 #4       3.730   -0.041    0.194   -0.234   -2.518  4.055  0.068 
 N1 #10     CL1 #6      3.525    0.028    0.659   -0.631    2.663  3.995  0.139 
 N1 #10     CL4 #9      3.656   -0.074    0.423   -0.497    2.568  3.995  0.139 
 S2 #11     C1 #2       3.499    0.183    0.931   -0.748   19.900  4.100  0.133 
 S2 #11     C2 #3       4.003   -0.131    0.181   -0.312   16.597  4.100  0.133 
 S2 #11     C3 #4       3.897   -0.118    0.254   -0.372   17.043  4.100  0.133 
 S2 #11     C4 #5       3.281    0.790    1.923   -1.133   21.205  4.100  0.133 
 S2 #11     CL1 #6      4.311   -0.238    0.119   -0.357  -15.424  4.044  0.272 
 S2 #11     CL3 #8      5.178   -0.096    0.010   -0.106  -12.867  4.044  0.272 
 S2 #11     CL4 #9      3.966   -0.269    0.348   -0.617  -16.751  4.044  0.272 
 O1 #12     S1 #1       3.469    0.089    0.720   -0.631   -1.058  3.997  0.125 
 O1 #12     C1 #2       4.435   -0.046    0.014   -0.061   -9.432  3.955  0.064 
 O1 #12     C3 #4       4.100   -0.061    0.040   -0.102   -7.281  3.955  0.064 
 O1 #12     C4 #5       3.314    0.149    0.556   -0.406  -12.577  3.955  0.064 
 O1 #12     CL4 #9      3.366    0.107    0.795   -0.688    8.846  3.888  0.135 
 O2 #13     S1 #1       3.192    0.768    1.847   -1.079   -1.148  3.997  0.125 
 O2 #13     C1 #2       3.048    0.688    1.384   -0.696  -13.654  3.955  0.064 
 O2 #13     C2 #3       3.314    0.149    0.555   -0.406   -8.983  3.955  0.064 
 O2 #13     C3 #4       3.533   -0.006    0.262   -0.268   -8.434  3.955  0.064 
 O2 #13     C4 #5       3.442    0.040    0.358   -0.318  -12.115  3.955  0.064 
 O2 #13     CL1 #6      3.761   -0.129    0.205   -0.334    7.929  3.888  0.135 
 O2 #13     CL2 #7      4.304   -0.102    0.036   -0.138    6.940  3.888  0.135 
 O2 #13     CL3 #8      4.706   -0.066    0.011   -0.077    6.354  3.888  0.135 
 O2 #13     CL4 #9      4.535   -0.080    0.018   -0.098    6.591  3.888  0.135 
 C5 #14     S1 #1       4.189   -0.135    0.150   -0.285   -0.012  4.225  0.135 
 C5 #14     C1 #2       4.809   -0.044    0.011   -0.055   -0.121  4.193  0.068 
 C6 #15     S1 #1       5.073   -0.069    0.012   -0.081   -0.224  4.225  0.135 
 C6 #15     N1 #10      3.506    0.057    0.407   -0.350    2.868  4.055  0.068 
 C6 #15     O1 #12      2.951    1.074    1.932   -0.857    8.093  3.955  0.064 
 C6 #15     O2 #13      3.844   -0.063    0.093   -0.155    6.236  3.955  0.064 
 C7 #16     N1 #10      4.693   -0.042    0.010   -0.052    2.867  4.055  0.068 
 C7 #16     S2 #11      4.049   -0.133    0.157   -0.290  -13.188  4.100  0.133 
 C7 #16     O1 #12      4.332   -0.051    0.020   -0.071    7.389  3.955  0.064 
 C8 #17     S2 #11      4.570   -0.098    0.032   -0.131  -14.925  4.100  0.133 
 C8 #17     C5 #14      2.794    3.976    5.832   -1.857    0.113  4.193  0.068 
 C9 #18     N1 #10      4.642   -0.044    0.012   -0.056    2.898  4.055  0.068 
 C9 #18     S2 #11      4.047   -0.133    0.158   -0.291  -13.196  4.100  0.133 
 C9 #18     O2 #13      4.338   -0.051    0.019   -0.070    7.379  3.955  0.064 
 C9 #18     C6 #15      2.798    3.917    5.755   -1.839    1.968  4.193  0.068 
 C10 #19    S1 #1       4.824   -0.089    0.024   -0.113   -0.235  4.225  0.135 
 C10 #19    CL1 #6      4.894   -0.076    0.015   -0.091    1.411  4.142  0.136 
 C10 #19    N1 #10      3.438    0.114    0.511   -0.397    2.924  4.055  0.068 
 C10 #19    O1 #12      3.865   -0.063    0.086   -0.149    6.202  3.955  0.064 
 C10 #19    O2 #13      2.966    1.005    1.835   -0.830    8.052  3.955  0.064 
 C10 #19    C7 #16      2.797    3.924    5.764   -1.841    1.968  4.193  0.068 
 C11 #20    C5 #14      4.294   -0.061    0.034   -0.094   -0.099  4.075  0.067 
 C11 #20    C6 #15      3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C11 #20    C10 #19     3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 H1 #21     N1 #10      3.610   -0.029    0.025   -0.055   -3.715  3.563  0.030 
 H1 #21     S2 #11      2.904    0.343    0.815   -0.472   18.300  3.643  0.054 
 H1 #21     O1 #12      2.578    0.407    0.797   -0.390  -12.322  3.368  0.034 
 H1 #21     C8 #17      3.410   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H1 #21     C9 #18      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H1 #21     C10 #19     3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H2 #22     C5 #14      3.395   -0.004    0.098   -0.101   -0.098  3.793  0.025 
 H2 #22     C9 #18      3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H2 #22     C10 #19     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H2 #22     C11 #20     2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H2 #22     H1 #21      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 H3 #23     C5 #14      3.396   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H3 #23     C6 #15      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H3 #23     C7 #16      3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H3 #23     C11 #20     2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H4 #24     CL1 #6      4.123   -0.039    0.013   -0.053   -1.671  3.713  0.053 
 H4 #24     N1 #10      3.492   -0.029    0.038   -0.068   -3.839  3.563  0.030 
 H4 #24     S2 #11      2.897    0.356    0.836   -0.479   18.342  3.643  0.054 
 H4 #24     O2 #13      2.616    0.329    0.684   -0.355  -12.146  3.368  0.034 
 H4 #24     C6 #15      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H4 #24     C7 #16      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H4 #24     C8 #17      3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H4 #24     H3 #23      2.465    0.063    0.207   -0.145    2.228  2.970  0.022 
 H5 #25     C7 #16      3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H5 #25     C9 #18      2.676    0.797    1.264   -0.467    0.000  3.793  0.025 
 H5 #25     C10 #19     4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H5 #25     H3 #23      2.488    0.050    0.187   -0.136    0.000  2.970  0.022 
 H6 #26     C7 #16      3.020    0.158    0.374   -0.215    0.000  3.793  0.025 
 H6 #26     C9 #18      3.020    0.158    0.373   -0.215    0.000  3.793  0.025 
 H6 #26     H2 #22      3.135   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H6 #26     H3 #23      3.135   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H7 #27     C6 #15      4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H7 #27     C7 #16      2.676    0.797    1.264   -0.467    0.000  3.793  0.025 
 H7 #27     C9 #18      3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H7 #27     H2 #22      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIZGOK

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C1 #2         2    C2 #3         2    C3 #4         2
 C4 #5         2    CL1 #6       12    CL2 #7       12    CL3 #8       12
 CL4 #9       12    N1 #10       48    C5 #11        3    O1 #12        7
 O2 #13        6    C6 #14        1    C7 #15        1    O3 #16       32
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SNO    C1 #2       C=C    C2 #3       C=C    C3 #4       C=C 
 C4 #5       C=C    CL1 #6      CL     CL2 #7      CL     CL3 #8      CL  
 CL4 #9      CL     N1 #10      NSO    C5 #11      C=ON   O1 #12      O=CN
 O2 #13      OC=O   C6 #14      CR     C7 #15      CR     O3 #16      O-S 
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.274    C1 #2      0.123    C2 #3      0.140    C3 #4      0.140
 C4 #5      0.123    CL1 #6    -0.140    CL2 #7    -0.140    CL3 #8    -0.140
 CL4 #9    -0.140    N1 #10    -1.020    C5 #11     1.150    O1 #12    -0.570
 O2 #13    -0.430    C6 #14     0.280    C7 #15     0.000    O3 #16    -0.650
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    CL1 #6     0.000    CL2 #7     0.000    CL3 #8     0.000
 CL4 #9     0.000    N1 #10     0.000    C5 #11     0.000    O1 #12     0.000
 O2 #13     0.000    C6 #14     0.000    C7 #15     0.000    O3 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -86.77461
 
 Bond Stretching          1.06999
 Angle Bending           18.74703
 Out-of-Plane Bending     0.00222
 Stretch-Bend            -1.90357
 Bond Torsion
     Rotatable Bonds     -1.22851
     Ring Bonds           0.99066
     Total Torsion       -0.23785
 Nonbonded
     vdW Repulsion       33.01873
     vdW Attraction     -25.32200
     Net vdW              7.69672
 Electrostatic         -112.14915
 
     RMS gradient =  2.98E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         18    2     0      1.749    1.728    0.021     0.120     3.789
 S1 #1      C4 #5         18    2     0      1.749    1.728    0.021     0.120     3.789
 S1 #1      N1 #10        18   48     0      1.546    1.540    0.006     0.017     6.186
 S1 #1      O3 #16        18   32     0      1.456    1.450    0.006     0.032    10.748
 C1 #2      C2 #3          2    2     0      1.334    1.333    0.001     0.001     9.505
 C1 #2      CL1 #6         2   12     0      1.691    1.720   -0.029     0.224     3.390
 C2 #3      C3 #4          2    2     1      1.449    1.430    0.019     0.127     5.310
 C2 #3      CL2 #7         2   12     0      1.712    1.720   -0.008     0.016     3.390
 C3 #4      C4 #5          2    2     0      1.334    1.333    0.001     0.001     9.505
 C3 #4      CL3 #8         2   12     0      1.712    1.720   -0.008     0.016     3.390
 C4 #5      CL4 #9         2   12     0      1.691    1.720   -0.029     0.224     3.390
 N1 #10     C5 #11        48    3     0      1.383    1.398   -0.015     0.091     5.412
 C5 #11     O1 #12         3    7     0      1.223    1.222    0.001     0.002    12.950
 C5 #11     O2 #13         3    6     0      1.356    1.355    0.001     0.000     5.801
 O2 #13     C6 #14         6    1     0      1.430    1.418    0.012     0.049     5.047
 C6 #14     C7 #15         1    1     0      1.516    1.508    0.008     0.021     4.258
 C6 #14     H1 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #14     H2 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #15     H3 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #15     H4 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #15     H5 #21         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.0700


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     2   18    2    0      91.451    101.492    -10.041      2.966      1.254
 C1   S1 #1      N1     2   18   48    0     114.909    116.668     -1.759      0.074      1.083
 C1   S1 #1      O3     2   18   32    0     105.543    108.979     -3.436      0.377      1.422
 C4   S1 #1      N1     2   18   48    0     114.908    116.668     -1.760      0.074      1.083
 C4   S1 #1      O3     2   18   32    0     105.543    108.979     -3.436      0.377      1.422
 N1   S1 #1      O3    48   18   32    0     120.321    126.841     -6.520      1.198      1.229
 S1   C1 #2      C2    18    2    2    0     110.932    114.561     -3.629      0.309      1.044
 S1   C1 #2      CL1   18    2   12    0     117.920    110.553      7.367      1.355      1.201
 C2   C1 #2      CL1    2    2   12    0     131.148    120.132     11.016      2.286      0.931
 C1   C2 #3      C3     2    2    2    1     113.332    121.550     -8.218      1.169      0.747
 C1   C2 #3      CL2    2    2   12    0     123.892    120.132      3.760      0.281      0.931
 C3   C2 #3      CL2    2    2   12    1     122.768    117.526      5.242      0.555      0.957
 C2   C3 #4      C4     2    2    2    1     113.332    121.550     -8.218      1.169      0.747
 C2   C3 #4      CL3    2    2   12    1     122.768    117.526      5.242      0.555      0.957
 C4   C3 #4      CL3    2    2   12    0     123.891    120.132      3.759      0.281      0.931
 S1   C4 #5      C3    18    2    2    0     110.931    114.561     -3.630      0.309      1.044
 S1   C4 #5      CL4   18    2   12    0     117.920    110.553      7.367      1.355      1.201
 C3   C4 #5      CL4    2    2   12    0     131.148    120.132     11.016      2.286      0.931
 S1   N1 #10     C5    18   48    3    0     121.538    122.928     -1.390      0.046      1.065
 N1   C5 #11     O1    48    3    7    0     123.713    127.879     -4.165      0.436      1.114
 N1   C5 #11     O2    48    3    6    0     112.019    115.328     -3.309      0.323      1.315
 O1   C5 #11     O2     7    3    6    0     124.267    124.425     -0.158      0.001      1.155
 C5   O2 #13     C6     3    6    1    0     114.648    108.055      6.593      0.839      0.923
 O2   C6 #14     C7     6    1    1    0     108.235    108.133      0.102      0.000      0.992
 O2   C6 #14     H1     6    1    5    0     109.787    108.577      1.210      0.025      0.781
 O2   C6 #14     H2     6    1    5    0     109.787    108.577      1.210      0.025      0.781
 C7   C6 #14     H1     1    1    5    0     109.670    110.549     -0.879      0.011      0.636
 C7   C6 #14     H2     1    1    5    0     109.669    110.549     -0.880      0.011      0.636
 H1   C6 #14     H2     5    1    5    0     109.673    108.836      0.837      0.008      0.516
 C6   C7 #15     H3     1    1    5    0     110.904    110.549      0.355      0.002      0.636
 C6   C7 #15     H4     1    1    5    0     110.612    110.549      0.063      0.000      0.636
 C6   C7 #15     H5     1    1    5    0     110.612    110.549      0.063      0.000      0.636
 H3   C7 #15     H4     5    1    5    0     108.847    108.836      0.011      0.000      0.516
 H3   C7 #15     H5     5    1    5    0     108.848    108.836      0.012      0.000      0.516
 H4   C7 #15     H5     5    1    5    0     106.906    108.836     -1.930      0.043      0.516

     TOTAL ANGLE STRAIN ENERGY =    18.7470


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     2   18    2    0      91.451    -10.041      0.021     -0.162      0.300
 C4   S1 #1      C1     2   18    2    0      91.451    -10.041      0.021     -0.162      0.300
 C1   S1 #1      N1     2   18   48    0     114.909     -1.759      0.021     -0.028      0.300
 N1   S1 #1      C1    48   18    2    0     114.909     -1.759      0.006     -0.008      0.300
 C1   S1 #1      O3     2   18   32    0     105.543     -3.436      0.021     -0.056      0.300
 O3   S1 #1      C1    32   18    2    0     105.543     -3.436      0.006     -0.017      0.300
 C4   S1 #1      N1     2   18   48    0     114.908     -1.760      0.021     -0.028      0.300
 N1   S1 #1      C4    48   18    2    0     114.908     -1.760      0.006     -0.008      0.300
 C4   S1 #1      O3     2   18   32    0     105.543     -3.436      0.021     -0.056      0.300
 O3   S1 #1      C4    32   18    2    0     105.543     -3.436      0.006     -0.017      0.300
 N1   S1 #1      O3    48   18   32    0     120.321     -6.520      0.006     -0.030      0.300
 O3   S1 #1      N1    32   18   48    0     120.321     -6.520      0.006     -0.032      0.300
 S1   C1 #2      C2    18    2    2    0     110.932     -3.629      0.021     -0.098      0.500
 C2   C1 #2      S1     2    2   18    0     110.932     -3.629      0.001     -0.003      0.300
 S1   C1 #2      CL1   18    2   12    0     117.920      7.367      0.021      0.199      0.500
 CL1  C1 #2      S1    12    2   18    0     117.920      7.367     -0.029     -0.272      0.500
 C2   C1 #2      CL1    2    2   12    0     131.148     11.016      0.001      0.008      0.300
 CL1  C1 #2      C2    12    2    2    0     131.148     11.016     -0.029     -0.407      0.500
 C1   C2 #3      C3     2    2    2    1     113.332     -8.218      0.001     -0.004      0.219
 C3   C2 #3      C1     2    2    2    1     113.332     -8.218      0.019     -0.096      0.250
 C1   C2 #3      CL2    2    2   12    0     123.892      3.760      0.001      0.003      0.300
 CL2  C2 #3      C1    12    2    2    0     123.892      3.760     -0.008     -0.038      0.500
 C3   C2 #3      CL2    2    2   12    1     122.768      5.242      0.019      0.073      0.300
 CL2  C2 #3      C3    12    2    2    1     122.768      5.242     -0.008     -0.054      0.500
 C2   C3 #4      C4     2    2    2    1     113.332     -8.218      0.019     -0.096      0.250
 C4   C3 #4      C2     2    2    2    1     113.332     -8.218      0.001     -0.004      0.219
 C2   C3 #4      CL3    2    2   12    1     122.768      5.242      0.019      0.073      0.300
 CL3  C3 #4      C2    12    2    2    1     122.768      5.242     -0.008     -0.054      0.500
 C4   C3 #4      CL3    2    2   12    0     123.891      3.759      0.001      0.003      0.300
 CL3  C3 #4      C4    12    2    2    0     123.891      3.759     -0.008     -0.038      0.500
 S1   C4 #5      C3    18    2    2    0     110.931     -3.630      0.021     -0.098      0.500
 C3   C4 #5      S1     2    2   18    0     110.931     -3.630      0.001     -0.003      0.300
 S1   C4 #5      CL4   18    2   12    0     117.920      7.367      0.021      0.199      0.500
 CL4  C4 #5      S1    12    2   18    0     117.920      7.367     -0.029     -0.272      0.500
 C3   C4 #5      CL4    2    2   12    0     131.148     11.016      0.001      0.008      0.300
 CL4  C4 #5      C3    12    2    2    0     131.148     11.016     -0.029     -0.407      0.500
 S1   N1 #10     C5    18   48    3    0     121.538     -1.390      0.006     -0.011      0.500
 C5   N1 #10     S1     3   48   18    0     121.538     -1.390     -0.015      0.016      0.300
 N1   C5 #11     O1    48    3    7    0     123.713     -4.165     -0.015      0.047      0.300
 O1   C5 #11     N1     7    3   48    0     123.713     -4.165      0.001     -0.005      0.300
 N1   C5 #11     O2    48    3    6    0     112.019     -3.309     -0.015      0.037      0.300
 O2   C5 #11     N1     6    3   48    0     112.019     -3.309      0.001     -0.001      0.300
 O1   C5 #11     O2     7    3    6    0     124.267     -0.158      0.001      0.000      0.578
 O2   C5 #11     O1     6    3    7    0     124.267     -0.158      0.001      0.000      0.494
 C5   O2 #13     C6     3    6    1    0     114.648      6.593      0.001      0.002      0.252
 C6   O2 #13     C5     1    6    3    0     114.648      6.593      0.012     -0.030     -0.153
 O2   C6 #14     C7     6    1    1    0     108.235      0.102      0.012      0.001      0.417
 C7   C6 #14     O2     1    1    6    0     108.235      0.102      0.008      0.000      0.173
 O2   C6 #14     H1     6    1    5    0     109.787      1.210      0.012      0.016      0.436
 H1   C6 #14     O2     5    1    6    0     109.787      1.210      0.003      0.000      0.013
 O2   C6 #14     H2     6    1    5    0     109.787      1.210      0.012      0.016      0.436
 H2   C6 #14     O2     5    1    6    0     109.787      1.210      0.003      0.000      0.013
 C7   C6 #14     H1     1    1    5    0     109.670     -0.879      0.008     -0.004      0.227
 H1   C6 #14     C7     5    1    1    0     109.670     -0.879      0.003      0.000      0.070
 C7   C6 #14     H2     1    1    5    0     109.669     -0.880      0.008     -0.004      0.227
 H2   C6 #14     C7     5    1    1    0     109.669     -0.880      0.003      0.000      0.070
 H1   C6 #14     H2     5    1    5    0     109.673      0.837      0.003      0.001      0.115
 H2   C6 #14     H1     5    1    5    0     109.673      0.837      0.003      0.001      0.115
 C6   C7 #15     H3     1    1    5    0     110.904      0.355      0.008      0.002      0.227
 H3   C7 #15     C6     5    1    1    0     110.904      0.355      0.001      0.000      0.070
 C6   C7 #15     H4     1    1    5    0     110.612      0.063      0.008      0.000      0.227
 H4   C7 #15     C6     5    1    1    0     110.612      0.063      0.002      0.000      0.070
 C6   C7 #15     H5     1    1    5    0     110.612      0.063      0.008      0.000      0.227
 H5   C7 #15     C6     5    1    1    0     110.612      0.063      0.002      0.000      0.070
 H3   C7 #15     H4     5    1    5    0     108.847      0.011      0.001      0.000      0.115
 H4   C7 #15     H3     5    1    5    0     108.847      0.011      0.002      0.000      0.115
 H3   C7 #15     H5     5    1    5    0     108.848      0.012      0.001      0.000      0.115
 H5   C7 #15     H3     5    1    5    0     108.848      0.012      0.002      0.000      0.115
 H4   C7 #15     H5     5    1    5    0     106.906     -1.930      0.002     -0.001      0.115
 H5   C7 #15     H4     5    1    5    0     106.906     -1.930      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.9036


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   CL1 #6        18  2  2 12        -0.179       0.000      0.020
 S1   C1   CL1  C2 #3         18  2 12  2         0.189       0.000      0.020
 C2   C1   CL1  S1 #1          2  2 12 18        -0.222       0.000      0.020
 C1   C2   C3   CL2 #7         2  2  2 12        -0.841       0.000      0.020
 C1   C2   CL2  C3 #4          2  2 12  2         0.931       0.000      0.020
 C3   C2   CL2  C1 #2          2  2 12  2        -0.919       0.000      0.020
 C2   C3   C4   CL3 #8         2  2  2 12        -0.841       0.000      0.020
 C2   C3   CL3  C4 #5          2  2 12  2         0.918       0.000      0.020
 C4   C3   CL3  C2 #3          2  2 12  2        -0.930       0.000      0.020
 S1   C4   C3   CL4 #9        18  2  2 12         0.179       0.000      0.020
 S1   C4   CL4  C3 #4         18  2 12  2        -0.189       0.000      0.020
 C3   C4   CL4  S1 #1          2  2 12 18         0.222       0.000      0.020
 N1   C5   O1   O2 #13        48  3  7  6         0.000       0.000      0.130
 N1   C5   O2   O1 #12        48  3  6  7         0.000       0.000      0.130
 O1   C5   O2   N1 #10         7  3  6 48         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0022


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      C3       18   2   2   2     0       0.991     0.004   0.000  12.000   0.000
 S1   C1 #2      C2 #3      CL2      18   2   2  12     0     179.978     0.000   0.000  12.000   0.000
 S1   C4 #5      C3 #4      C2       18   2   2   2     0      -0.991     0.004   0.000  12.000   0.000
 S1   C4 #5      C3 #4      CL3      18   2   2  12     0    -179.978     0.000   0.000  12.000   0.000
 S1   N1 #10     C5 #11     O1       18  48   3   7     0       0.001     0.892   0.000   0.000   0.892
 S1   N1 #10     C5 #11     O2       18  48   3   6     0    -179.999     0.000   0.000   0.000   0.892
 C1   S1 #1      C4 #5      C3        2  18   2   2     0       1.303     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #5      CL4       2  18   2  12     0    -178.494     0.000   0.000   0.000   0.000
 C1   S1 #1      N1 #10     C5        2  18  48   3     0      52.132     0.017   0.000   0.000   0.400
 C1   C2 #3      C3 #4      C4        2   2   2   2     1       0.000     0.971   0.094   1.621   0.877
 C1   C2 #3      C3 #4      CL3       2   2   2  12     1     179.000     0.001   0.000   1.800   0.000
 C2   C1 #2      S1 #1      C4        2   2  18   2     0      -1.304     0.000   0.000   0.000   0.000
 C2   C1 #2      S1 #1      N1        2   2  18  48     0    -119.746     0.000   0.000   0.000   0.000
 C2   C1 #2      S1 #1      O3        2   2  18  32     0     105.271     0.000   0.000   0.000   0.000
 C2   C3 #4      C4 #5      CL4       2   2   2  12     0     178.771     0.006   0.000  12.000   0.000
 C3   C2 #3      C1 #2      CL1       2   2   2  12     0    -178.771     0.006   0.000  12.000   0.000
 C3   C4 #5      S1 #1      N1        2   2  18  48     0     119.746     0.000   0.000   0.000   0.000
 C3   C4 #5      S1 #1      O3        2   2  18  32     0    -105.271     0.000   0.000   0.000   0.000
 C4   S1 #1      C1 #2      CL1       2  18   2  12     0     178.494     0.000   0.000   0.000   0.000
 C4   S1 #1      N1 #10     C5        2  18  48   3     0     -52.133     0.017   0.000   0.000   0.400
 C4   C3 #4      C2 #3      CL2       2   2   2  12     1    -179.000     0.001   0.000   1.800   0.000
 CL1  C1 #2      S1 #1      N1       12   2  18  48     0      60.051     0.000   0.000   0.000   0.000
 CL1  C1 #2      S1 #1      O3       12   2  18  32     0     -74.932     0.000   0.000   0.000   0.000
 CL1  C1 #2      C2 #3      CL2      12   2   2  12     0       0.216     0.000   0.000  12.000   0.000
 CL2  C2 #3      C3 #4      CL3      12   2   2  12     1       0.001     0.000   0.000   1.800   0.000
 CL3  C3 #4      C4 #5      CL4      12   2   2  12     0      -0.216     0.000   0.000  12.000   0.000
 CL4  C4 #5      S1 #1      N1       12   2  18  48     0     -60.051     0.000   0.000   0.000   0.000
 CL4  C4 #5      S1 #1      O3       12   2  18  32     0      74.932     0.000   0.000   0.000   0.000
 N1   C5 #11     O2 #13     C6       48   3   6   1     0    -180.000     0.000   0.000   5.500   0.000
 C5   N1 #10     S1 #1      O3        3  48  18  32     0     180.000     0.000   0.000   0.000   0.400
 C5   O2 #13     C6 #14     C7        3   6   1   1     0     180.000     0.000  -0.547   0.000   0.320
 C5   O2 #13     C6 #14     H1        3   6   1   5     0     -60.320     0.428   0.572   0.000  -0.304
 C5   O2 #13     C6 #14     H2        3   6   1   5     0      60.320     0.428   0.572   0.000  -0.304
 O1   C5 #11     O2 #13     C6        7   3   6   1     0       0.000    -0.253   0.682   7.184  -0.935
 O2   C6 #14     C7 #15     H3        6   1   1   5     0    -180.000     0.000  -0.654   1.072   0.279
 O2   C6 #14     C7 #15     H4        6   1   1   5     0      59.128     0.295  -0.654   1.072   0.279
 O2   C6 #14     C7 #15     H5        6   1   1   5     0     -59.128     0.295  -0.654   1.072   0.279
 H1   C6 #14     C7 #15     H3        5   1   1   5     0      60.246    -0.832   0.284  -1.386   0.314
 H1   C6 #14     C7 #15     H4        5   1   1   5     0     -60.625    -0.841   0.284  -1.386   0.314
 H1   C6 #14     C7 #15     H5        5   1   1   5     0    -178.881     0.000   0.284  -1.386   0.314
 H2   C6 #14     C7 #15     H3        5   1   1   5     0     -60.247    -0.832   0.284  -1.386   0.314
 H2   C6 #14     C7 #15     H4        5   1   1   5     0     178.882     0.000   0.284  -1.386   0.314
 H2   C6 #14     C7 #15     H5        5   1   1   5     0      60.625    -0.841   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.2379


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -105.681     7.697    33.019   -25.322  -112.149    -1.229

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL1 #6     C3 #4       3.987   -0.129    0.221   -0.350   -1.209  4.142  0.136 
 CL1 #6     C4 #5       4.147   -0.136    0.134   -0.271   -1.022  4.142  0.136 
 CL2 #7     S1 #1       4.222   -0.254    0.156   -0.410  -10.395  4.044  0.272 
 CL2 #7     C4 #5       3.941   -0.121    0.257   -0.378   -1.075  4.142  0.136 
 CL2 #7     CL1 #6      3.404    0.744    2.562   -1.818    1.413  4.089  0.276 
 CL3 #8     S1 #1       4.222   -0.254    0.156   -0.410  -10.395  4.044  0.272 
 CL3 #8     C1 #2       3.941   -0.121    0.257   -0.378   -1.075  4.142  0.136 
 CL3 #8     CL2 #7      3.302    1.391    3.606   -2.215    1.456  4.089  0.276 
 CL4 #9     C1 #2       4.147   -0.136    0.134   -0.271   -1.022  4.142  0.136 
 CL4 #9     C2 #3       3.987   -0.129    0.221   -0.350   -1.209  4.142  0.136 
 CL4 #9     CL3 #8      3.404    0.744    2.562   -1.818    1.413  4.089  0.276 
 N1 #10     C2 #3       3.678   -0.001    0.297   -0.298   -9.534  4.134  0.070 
 N1 #10     C3 #4       3.678   -0.001    0.297   -0.298   -9.534  4.134  0.070 
 N1 #10     CL1 #6      3.507    0.152    0.908   -0.756    9.995  4.080  0.141 
 N1 #10     CL4 #9      3.507    0.152    0.908   -0.757    9.995  4.080  0.141 
 C5 #11     C1 #2       3.263    0.425    1.009   -0.584   10.632  4.095  0.067 
 C5 #11     C2 #3       3.910   -0.061    0.120   -0.181   13.500  4.095  0.067 
 C5 #11     C3 #4       3.910   -0.061    0.120   -0.181   13.500  4.095  0.067 
 C5 #11     C4 #5       3.263    0.425    1.009   -0.584   10.632  4.095  0.067 
 C5 #11     CL1 #6      3.954   -0.135    0.178   -0.313  -13.352  4.038  0.136 
 C5 #11     CL4 #9      3.954   -0.135    0.178   -0.313  -13.352  4.038  0.136 
 O1 #12     S1 #1       2.886    1.614    3.119   -1.505  -61.567  3.784  0.130 
 O1 #12     C1 #2       3.086    0.465    1.036   -0.571   -7.425  3.916  0.061 
 O1 #12     C2 #3       3.354    0.074    0.407   -0.333   -7.784  3.916  0.061 
 O1 #12     C3 #4       3.354    0.074    0.407   -0.333   -7.784  3.916  0.061 
 O1 #12     C4 #5       3.086    0.465    1.036   -0.571   -7.425  3.916  0.061 
 O1 #12     CL1 #6      3.965   -0.124    0.086   -0.210    6.600  3.845  0.128 
 O1 #12     CL2 #7      4.517   -0.073    0.016   -0.089    5.802  3.845  0.128 
 O1 #12     CL3 #8      4.517   -0.073    0.016   -0.089    5.802  3.845  0.128 
 O1 #12     CL4 #9      3.965   -0.124    0.086   -0.210    6.600  3.845  0.128 
 O2 #13     S1 #1       3.731   -0.132    0.172   -0.304  -36.074  3.807  0.133 
 O2 #13     C1 #2       4.520   -0.040    0.010   -0.050   -3.843  3.936  0.063 
 O2 #13     C4 #5       4.520   -0.040    0.010   -0.050   -3.843  3.936  0.063 
 C6 #14     N1 #10      3.573   -0.004    0.290   -0.294  -19.623  4.007  0.070 
 C6 #14     O1 #12      2.656    2.046    3.274   -1.228  -14.687  3.747  0.067 
 C7 #15     C5 #11      3.639   -0.039    0.197   -0.236    0.000  3.961  0.068 
 C7 #15     O1 #12      4.149   -0.050    0.018   -0.068    0.000  3.747  0.067 
 O3 #16     C2 #3       3.360    0.103    0.474   -0.372   -6.647  3.955  0.064 
 O3 #16     C3 #4       3.360    0.103    0.474   -0.372   -6.647  3.955  0.064 
 O3 #16     CL1 #6      3.421    0.037    0.656   -0.619    6.529  3.888  0.135 
 O3 #16     CL4 #9      3.421    0.037    0.656   -0.619    6.530  3.888  0.135 
 O3 #16     C5 #11      3.868   -0.068    0.059   -0.126  -47.513  3.823  0.068 
 H1 #17     N1 #10      3.909   -0.024    0.013   -0.038    0.000  3.700  0.027 
 H1 #17     C5 #11      2.631    0.662    1.105   -0.443    0.000  3.633  0.027 
 H1 #17     O1 #12      2.634    0.201    0.501   -0.300    0.000  3.280  0.036 
 H2 #18     N1 #10      3.909   -0.024    0.013   -0.038    0.000  3.700  0.027 
 H2 #18     C5 #11      2.631    0.662    1.105   -0.443    0.000  3.633  0.027 
 H2 #18     O1 #12      2.634    0.201    0.501   -0.300    0.000  3.280  0.036 
 H3 #19     O2 #13      3.347   -0.035    0.032   -0.068    0.000  3.325  0.035 
 H3 #19     H1 #17      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H3 #19     H2 #18      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H4 #20     C5 #11      3.925   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H4 #20     O2 #13      2.643    0.234    0.547   -0.313    0.000  3.325  0.035 
 H4 #20     H1 #17      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H4 #20     H2 #18      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #21     C5 #11      3.925   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H5 #21     O2 #13      2.643    0.234    0.547   -0.313    0.000  3.325  0.035 
 H5 #21     H1 #17      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #21     H2 #18      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FIZJED

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    N2 #2        38    C1 #3        37    O1 #4         6
 C2 #5         1    H1 #6         5    H2 #7         5    H3 #8         5
 C1D #9       37    N2D #10      38    N1D #11      38    O1D #12       6
 C2D #13       1    H1D #14       5    H2D #15       5    H3D #16       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   N2 #2       NPYD   C1 #3       CB     O1 #4       OC=N
 C2 #5       CR     H1 #6       HC     H2 #7       HC     H3 #8       HC  
 C1D #9      CB     N2D #10     NPYD   N1D #11     NPYD   O1D #12     OC=N
 C2D #13     CR     H1D #14     HC     H2D #15     HC     H3D #16     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.310    N2 #2     -0.310    C1 #3      0.703    O1 #4     -0.363
 C2 #5      0.280    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 C1D #9     0.703    N2D #10   -0.310    N1D #11   -0.310    O1D #12   -0.363
 C2D #13    0.280    H1D #14    0.000    H2D #15    0.000    H3D #16    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    O1 #4      0.000
 C2 #5      0.000    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 C1D #9     0.000    N2D #10    0.000    N1D #11    0.000    O1D #12    0.000
 C2D #13    0.000    H1D #14    0.000    H2D #15    0.000    H3D #16    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     57.67889
 
 Bond Stretching          8.03896
 Angle Bending           12.18988
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -7.91656
 Bond Torsion
     Rotatable Bonds      0.00141
     Ring Bonds           0.00000
     Total Torsion        0.00141
 Nonbonded
     vdW Repulsion       34.14139
     vdW Attraction     -14.00254
     Net vdW             20.13885
 Electrostatic           25.22635
 
     RMS gradient =  2.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         38   38     0      1.362    1.246    0.116     3.843     5.002
 N1 #1      C1 #3         38   37     0      1.348    1.333    0.015     0.096     5.737
 N2 #2      C1D #9        38   37     0      1.346    1.333    0.013     0.067     5.737
 C1 #3      O1 #4         37    6     0      1.379    1.376    0.003     0.004     5.614
 C1 #3      N2D #10       37   38     0      1.346    1.333    0.013     0.067     5.737
 O1 #4      C2 #5          6    1     0      1.422    1.418    0.004     0.005     5.047
 C2 #5      H1 #6          1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #5      H2 #7          1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #5      H3 #8          1    5     0      1.094    1.093    0.001     0.001     4.766
 C1D #9     N1D #11       37   38     0      1.348    1.333    0.015     0.096     5.737
 C1D #9     O1D #12       37    6     0      1.379    1.376    0.003     0.004     5.614
 N2D #10    N1D #11       38   38     0      1.362    1.246    0.116     3.843     5.002
 O1D #12    C2D #13        6    1     0      1.422    1.418    0.004     0.005     5.047
 C2D #13    H1D #14        1    5     0      1.096    1.093    0.003     0.002     4.766
 C2D #13    H2D #15        1    5     0      1.096    1.093    0.003     0.002     4.766
 C2D #13    H3D #16        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     8.0390


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    38   38   37    0     118.500    112.016      6.484      1.134      1.289
 N1   N2 #2      C1D   38   38   37    0     118.442    112.016      6.426      1.114      1.289
 N1   C1 #3      O1    38   37    6    0     121.061    115.886      5.175      0.749      1.324
 N1   C1 #3      N2D   38   37   38    0     123.058    128.938     -5.880      0.572      0.725
 O1   C1 #3      N2D    6   37   38    0     115.881    115.886     -0.005      0.000      1.324
 C1   O1 #4      C2    37    6    1    0     112.815    102.846      9.969      2.179      1.075
 O1   C2 #5      H1     6    1    5    0     111.295    108.577      2.718      0.124      0.781
 O1   C2 #5      H2     6    1    5    0     111.295    108.577      2.718      0.124      0.781
 O1   C2 #5      H3     6    1    5    0     107.762    108.577     -0.815      0.011      0.781
 H1   C2 #5      H2     5    1    5    0     111.024    108.836      2.188      0.053      0.516
 H1   C2 #5      H3     5    1    5    0     107.634    108.836     -1.202      0.016      0.516
 H2   C2 #5      H3     5    1    5    0     107.634    108.836     -1.202      0.016      0.516
 N2   C1D #9     N1D   38   37   38    0     123.058    128.938     -5.880      0.572      0.725
 N2   C1D #9     O1D   38   37    6    0     115.881    115.886     -0.005      0.000      1.324
 N1D  C1D #9     O1D   38   37    6    0     121.061    115.886      5.175      0.749      1.324
 C1   N2D #10    N1D   37   38   38    0     118.442    112.016      6.426      1.114      1.289
 C1D  N1D #11    N2D   37   38   38    0     118.500    112.016      6.484      1.134      1.289
 C1D  O1D #12    C2D   37    6    1    0     112.815    102.846      9.969      2.179      1.075
 O1D  C2D #13    H1D    6    1    5    0     111.295    108.577      2.718      0.124      0.781
 O1D  C2D #13    H2D    6    1    5    0     111.295    108.577      2.718      0.124      0.781
 O1D  C2D #13    H3D    6    1    5    0     107.762    108.577     -0.815      0.011      0.781
 H1D  C2D #13    H2D    5    1    5    0     111.024    108.836      2.188      0.053      0.516
 H1D  C2D #13    H3D    5    1    5    0     107.634    108.836     -1.202      0.016      0.516
 H2D  C2D #13    H3D    5    1    5    0     107.634    108.836     -1.202      0.016      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.1899


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    38   38   37    0     118.500      6.484      0.116     -2.126     -1.130
 C1   N1 #1      N2    37   38   38    0     118.500      6.484      0.015     -0.041     -0.164
 N1   N2 #2      C1D   38   38   37    0     118.442      6.426      0.116     -2.107     -1.130
 C1D  N2 #2      N1    37   38   38    0     118.442      6.426      0.013     -0.034     -0.164
 N1   C1 #3      O1    38   37    6    0     121.061      5.175      0.015      0.060      0.300
 O1   C1 #3      N1     6   37   38    0     121.061      5.175      0.003      0.012      0.300
 N1   C1 #3      N2D   38   37   38    0     123.058     -5.880      0.015      0.118     -0.516
 N2D  C1 #3      N1    38   37   38    0     123.058     -5.880      0.013      0.098     -0.516
 O1   C1 #3      N2D    6   37   38    0     115.881     -0.005      0.003      0.000      0.300
 N2D  C1 #3      O1    38   37    6    0     115.881     -0.005      0.013      0.000      0.300
 C1   O1 #4      C2    37    6    1    0     112.815      9.969      0.003      0.028      0.375
 C2   O1 #4      C1     1    6   37    0     112.815      9.969      0.004      0.015      0.163
 O1   C2 #5      H1     6    1    5    0     111.295      2.718      0.004      0.011      0.436
 H1   C2 #5      O1     5    1    6    0     111.295      2.718      0.003      0.000      0.013
 O1   C2 #5      H2     6    1    5    0     111.295      2.718      0.004      0.011      0.436
 H2   C2 #5      O1     5    1    6    0     111.295      2.718      0.003      0.000      0.013
 O1   C2 #5      H3     6    1    5    0     107.762     -0.815      0.004     -0.003      0.436
 H3   C2 #5      O1     5    1    6    0     107.762     -0.815      0.001      0.000      0.013
 H1   C2 #5      H2     5    1    5    0     111.024      2.188      0.003      0.002      0.115
 H2   C2 #5      H1     5    1    5    0     111.024      2.188      0.003      0.002      0.115
 H1   C2 #5      H3     5    1    5    0     107.634     -1.202      0.003     -0.001      0.115
 H3   C2 #5      H1     5    1    5    0     107.634     -1.202      0.001      0.000      0.115
 H2   C2 #5      H3     5    1    5    0     107.634     -1.202      0.003     -0.001      0.115
 H3   C2 #5      H2     5    1    5    0     107.634     -1.202      0.001      0.000      0.115
 N2   C1D #9     N1D   38   37   38    0     123.058     -5.880      0.013      0.098     -0.516
 N1D  C1D #9     N2    38   37   38    0     123.058     -5.880      0.015      0.118     -0.516
 N2   C1D #9     O1D   38   37    6    0     115.881     -0.005      0.013      0.000      0.300
 O1D  C1D #9     N2     6   37   38    0     115.881     -0.005      0.003      0.000      0.300
 N1D  C1D #9     O1D   38   37    6    0     121.061      5.175      0.015      0.060      0.300
 O1D  C1D #9     N1D    6   37   38    0     121.061      5.175      0.003      0.012      0.300
 C1   N2D #10    N1D   37   38   38    0     118.442      6.426      0.013     -0.034     -0.164
 N1D  N2D #10    C1    38   38   37    0     118.442      6.426      0.116     -2.107     -1.130
 C1D  N1D #11    N2D   37   38   38    0     118.500      6.484      0.015     -0.041     -0.164
 N2D  N1D #11    C1D   38   38   37    0     118.500      6.484      0.116     -2.126     -1.130
 C1D  O1D #12    C2D   37    6    1    0     112.815      9.969      0.003      0.028      0.375
 C2D  O1D #12    C1D    1    6   37    0     112.815      9.969      0.004      0.015      0.163
 O1D  C2D #13    H1D    6    1    5    0     111.295      2.718      0.004      0.011      0.436
 H1D  C2D #13    O1D    5    1    6    0     111.295      2.718      0.003      0.000      0.013
 O1D  C2D #13    H2D    6    1    5    0     111.295      2.718      0.004      0.011      0.436
 H2D  C2D #13    O1D    5    1    6    0     111.295      2.718      0.003      0.000      0.013
 O1D  C2D #13    H3D    6    1    5    0     107.762     -0.815      0.004     -0.003      0.436
 H3D  C2D #13    O1D    5    1    6    0     107.762     -0.815      0.001      0.000      0.013
 H1D  C2D #13    H2D    5    1    5    0     111.024      2.188      0.003      0.002      0.115
 H2D  C2D #13    H1D    5    1    5    0     111.024      2.188      0.003      0.002      0.115
 H1D  C2D #13    H3D    5    1    5    0     107.634     -1.202      0.003     -0.001      0.115
 H3D  C2D #13    H1D    5    1    5    0     107.634     -1.202      0.001      0.000      0.115
 H2D  C2D #13    H3D    5    1    5    0     107.634     -1.202      0.003     -0.001      0.115
 H3D  C2D #13    H2D    5    1    5    0     107.634     -1.202      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -7.9166


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   O1   N2D #10       38 37  6 38         0.000       0.000      0.035
 N1   C1   N2D  O1 #4         38 37 38  6         0.000       0.000      0.035
 O1   C1   N2D  N1 #1          6 37 38 38         0.000       0.000      0.035
 N2   C1D  N1D  O1D #12       38 37 38  6         0.000       0.000      0.035
 N2   C1D  O1D  N1D #11       38 37  6 38         0.000       0.000      0.035
 N1D  C1D  O1D  N2 #2         38 37  6 38         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1D #9     N1D      38  38  37  38     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #2      C1D #9     O1D      38  38  37   6     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #3      O1 #4      C2       38  37   6   1     0       0.000     0.000   0.000   3.200   0.000
 N1   C1 #3      N2D #10    N1D      38  37  38  38     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C1 #3      O1       38  38  37   6     0     180.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C1 #3      N2D      38  38  37  38     0       0.000     0.000   0.000   7.000   0.000
 N2   C1D #9     N1D #11    N2D      38  37  38  38     0       0.000     0.000   0.000   7.000   0.000
 N2   C1D #9     O1D #12    C2D      38  37   6   1     0     180.000     0.000   0.000   3.200   0.000
 C1   N1 #1      N2 #2      C1D      37  38  38  37     0       0.000     0.000   0.000   7.000   0.000
 C1   O1 #4      C2 #5      H1       37   6   1   5     0     -62.208     0.000   0.000   0.000   0.106
 C1   O1 #4      C2 #5      H2       37   6   1   5     0      62.207     0.000   0.000   0.000   0.106
 C1   O1 #4      C2 #5      H3       37   6   1   5     0    -180.000     0.000   0.000   0.000   0.106
 C1   N2D #10    N1D #11    C1D      37  38  38  37     0       0.000     0.000   0.000   7.000   0.000
 O1   C1 #3      N2D #10    N1D       6  37  38  38     0    -180.000     0.000   0.000   7.000   0.000
 C2   O1 #4      C1 #3      N2D       1   6  37  38     0    -180.000     0.000   0.000   3.200   0.000
 C1D  O1D #12    C2D #13    H1D      37   6   1   5     0      62.208     0.000   0.000   0.000   0.106
 C1D  O1D #12    C2D #13    H2D      37   6   1   5     0     -62.207     0.000   0.000   0.000   0.106
 C1D  O1D #12    C2D #13    H3D      37   6   1   5     0     180.000     0.000   0.000   0.000   0.106
 N2D  N1D #11    C1D #9     O1D      38  38  37   6     0    -180.000     0.000   0.000   7.000   0.000
 N1D  C1D #9     O1D #12    C2D      38  37   6   1     0       0.000     0.000   0.000   3.200   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0014


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    45.367    20.139    34.141   -14.003    25.226     0.001

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      N2 #2       3.605   -0.073    0.086   -0.159    7.657  3.652  0.073 
 C2 #5      N1 #1       2.631    3.082    4.670   -1.588   -8.065  3.843  0.069 
 C2 #5      N2 #2       3.992   -0.065    0.042   -0.107   -7.131  3.843  0.069 
 H1 #6      N1 #1       2.607    0.449    0.841   -0.392    0.000  3.450  0.032 
 H1 #6      C1 #3       2.644    0.909    1.414   -0.505    0.000  3.793  0.025 
 H2 #7      N1 #1       2.607    0.449    0.841   -0.392    0.000  3.450  0.032 
 H2 #7      C1 #3       2.644    0.909    1.414   -0.505    0.000  3.793  0.025 
 H3 #8      N1 #1       3.717   -0.027    0.012   -0.039    0.000  3.450  0.032 
 H3 #8      C1 #3       3.255    0.028    0.161   -0.133    0.000  3.793  0.025 
 C1D #9     C1 #3       2.646    6.551    9.168   -2.617   45.591  4.193  0.068 
 C1D #9     O1 #4       4.024   -0.061    0.047   -0.108  -20.757  3.936  0.063 
 N2D #10    N2 #2       2.733    1.535    2.623   -1.088    8.600  3.735  0.072 
 N2D #10    C2 #5       3.563   -0.047    0.178   -0.225   -5.983  3.843  0.069 
 N1D #11    N1 #1       2.731    1.551    2.646   -1.094    8.607  3.735  0.072 
 N1D #11    O1 #4       3.561   -0.072    0.101   -0.172    7.750  3.652  0.073 
 O1D #12    N1 #1       3.561   -0.072    0.101   -0.172    7.750  3.652  0.073 
 O1D #12    C1 #3       4.024   -0.061    0.047   -0.108  -20.757  3.936  0.063 
 O1D #12    N2D #10     3.605   -0.073    0.086   -0.159    7.657  3.652  0.073 
 C2D #13    N2 #2       3.563   -0.047    0.178   -0.225   -5.983  3.843  0.069 
 C2D #13    N2D #10     3.992   -0.065    0.042   -0.107   -7.131  3.843  0.069 
 C2D #13    N1D #11     2.631    3.082    4.670   -1.588   -8.065  3.843  0.069 
 H1D #14    C1D #9      2.644    0.909    1.414   -0.505    0.000  3.793  0.025 
 H1D #14    N1D #11     2.607    0.449    0.841   -0.392    0.000  3.450  0.032 
 H2D #15    C1D #9      2.644    0.909    1.414   -0.505    0.000  3.793  0.025 
 H2D #15    N1D #11     2.607    0.449    0.841   -0.392    0.000  3.450  0.032 
 H3D #16    C1D #9      3.255    0.028    0.161   -0.133    0.000  3.793  0.025 
 H3D #16    N1D #11     3.717   -0.027    0.012   -0.039    0.000  3.450  0.032 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOBJUB01

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    N1 #3        34    C1 #4        41
 C2 #5        22    C3 #6        22    C4 #7        22    H1 #8        36
 H2 #9        36    H3 #10       36    H4 #11        5    H5 #12        5
 H6 #13        5    H7 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   N1 #3       NR+    C1 #4       CO2M
 C2 #5       CR3R   C3 #6       CR3R   C4 #7       CR3R   H1 #8       HNR+
 H2 #9       HNR+   H3 #10      HNR+   H4 #11      HC     H5 #12      HC  
 H6 #13      HC     H7 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    N1 #3     -0.746    C1 #4      0.947
 C2 #5      0.249    C3 #6     -0.200    C4 #7     -0.200    H1 #8      0.450
 H2 #9      0.450    H3 #10     0.450    H4 #11     0.100    H5 #12     0.100
 H6 #13     0.100    H7 #14     0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    N1 #3      1.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -5.71683
 
 Bond Stretching          1.70745
 Angle Bending            7.37451
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.90433
 Bond Torsion
     Rotatable Bonds      1.30239
     Ring Bonds           4.93371
     Total Torsion        6.23610
 Nonbonded
     vdW Repulsion       17.52974
     vdW Attraction      -8.75683
     Net vdW              8.77291
 Electrostatic          -28.90347
 
     RMS gradient =  2.55E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4         32   41     0      1.278    1.261    0.017     0.198     9.756
 O2 #2      C1 #4         32   41     0      1.259    1.261   -0.002     0.002     9.756
 N1 #3      C2 #5         34   22     0      1.489    1.464    0.025     0.181     4.103
 N1 #3      H1 #8         34   36     0      1.018    1.028   -0.010     0.047     6.163
 N1 #3      H2 #9         34   36     0      1.057    1.028    0.029     0.352     6.163
 N1 #3      H3 #10        34   36     0      1.018    1.028   -0.010     0.047     6.163
 C1 #4      C2 #5         41   22     0      1.491    1.441    0.050     0.839     5.071
 C2 #5      C3 #6         22   22     0      1.504    1.499    0.005     0.007     3.969
 C2 #5      C4 #7         22   22     0      1.504    1.499    0.005     0.007     3.969
 C3 #6      C4 #7         22   22     0      1.504    1.499    0.005     0.008     3.969
 C3 #6      H4 #11        22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #6      H5 #12        22    5     0      1.087    1.082    0.005     0.010     5.191
 C4 #7      H6 #13        22    5     0      1.082    1.082    0.000     0.000     5.191
 C4 #7      H7 #14        22    5     0      1.087    1.082    0.005     0.010     5.191

      TOTAL BOND STRAIN ENERGY =     1.7075


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #3      H1    22   34   36    0     112.765    110.000      2.765      0.114      0.694
 C2   N1 #3      H2    22   34   36    0     100.405    110.000     -9.595      1.495      0.694
 C2   N1 #3      H3    22   34   36    0     112.766    110.000      2.766      0.114      0.694
 H1   N1 #3      H2    36   34   36    0     107.019    107.787     -0.768      0.008      0.578
 H1   N1 #3      H3    36   34   36    0     115.386    107.787      7.599      0.693      0.578
 H2   N1 #3      H3    36   34   36    0     107.020    107.787     -0.767      0.007      0.578
 O1   C1 #4      O2    32   41   32    0     127.901    130.600     -2.699      0.192      1.181
 O1   C1 #4      C2    32   41   22    0     110.964    122.748    -11.784      3.555      1.079
 O2   C1 #4      C2    32   41   22    0     121.135    122.748     -1.613      0.062      1.079
 N1   C2 #5      C1    34   22   41    0     111.154    116.095     -4.941      0.558      1.008
 N1   C2 #5      C3    34   22   22    0     117.234    116.415      0.819      0.014      0.983
 N1   C2 #5      C4    34   22   22    0     117.235    116.415      0.820      0.014      0.983
 C1   C2 #5      C3    41   22   22    0     121.364    118.045      3.319      0.209      0.886
 C1   C2 #5      C4    41   22   22    0     121.364    118.045      3.319      0.209      0.886
 C3   C2 #5      C4    22   22   22    3      60.016     60.000      0.016      0.000      0.171
 C2   C3 #6      C4    22   22   22    3      59.992     60.000     -0.008      0.000      0.171
 C2   C3 #6      H4    22   22    5    0     119.910    117.875      2.035      0.052      0.583
 C2   C3 #6      H5    22   22    5    0     117.505    117.875     -0.370      0.002      0.583
 C4   C3 #6      H4    22   22    5    0     118.036    117.875      0.161      0.000      0.583
 C4   C3 #6      H5    22   22    5    0     117.277    117.875     -0.598      0.005      0.583
 H4   C3 #6      H5     5   22    5    0     113.877    114.938     -1.061      0.006      0.242
 C2   C4 #7      C3    22   22   22    3      59.992     60.000     -0.008      0.000      0.171
 C2   C4 #7      H6    22   22    5    0     119.910    117.875      2.035      0.052      0.583
 C2   C4 #7      H7    22   22    5    0     117.505    117.875     -0.370      0.002      0.583
 C3   C4 #7      H6    22   22    5    0     118.036    117.875      0.161      0.000      0.583
 C3   C4 #7      H7    22   22    5    0     117.277    117.875     -0.598      0.005      0.583
 H6   C4 #7      H7     5   22    5    0     113.877    114.938     -1.061      0.006      0.242

     TOTAL ANGLE STRAIN ENERGY =     7.3745


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #3      H1    22   34   36    0     112.765      2.765      0.025      0.053      0.300
 H1   N1 #3      C2    36   34   22    0     112.765      2.765     -0.010     -0.007      0.100
 C2   N1 #3      H2    22   34   36    0     100.405     -9.595      0.025     -0.184      0.300
 H2   N1 #3      C2    36   34   22    0     100.405     -9.595      0.029     -0.070      0.100
 C2   N1 #3      H3    22   34   36    0     112.766      2.766      0.025      0.053      0.300
 H3   N1 #3      C2    36   34   22    0     112.766      2.766     -0.010     -0.007      0.100
 H1   N1 #3      H2    36   34   36    0     107.019     -0.768     -0.010      0.002      0.087
 H2   N1 #3      H1    36   34   36    0     107.019     -0.768      0.029     -0.005      0.087
 H1   N1 #3      H3    36   34   36    0     115.386      7.599     -0.010     -0.017      0.087
 H3   N1 #3      H1    36   34   36    0     115.386      7.599     -0.010     -0.017      0.087
 H2   N1 #3      H3    36   34   36    0     107.020     -0.767      0.029     -0.005      0.087
 H3   N1 #3      H2    36   34   36    0     107.020     -0.767     -0.010      0.002      0.087
 O1   C1 #4      O2    32   41   32    0     127.901     -2.699      0.017     -0.075      0.652
 O2   C1 #4      O1    32   41   32    0     127.901     -2.699     -0.002      0.007      0.652
 O1   C1 #4      C2    32   41   22    0     110.964    -11.784      0.017     -0.152      0.300
 C2   C1 #4      O1    22   41   32    0     110.964    -11.784      0.050     -0.448      0.300
 O2   C1 #4      C2    32   41   22    0     121.135     -1.613     -0.002      0.002      0.300
 C2   C1 #4      O2    22   41   32    0     121.135     -1.613      0.050     -0.061      0.300
 N1   C2 #5      C1    34   22   41    0     111.154     -4.941      0.025     -0.095      0.300
 C1   C2 #5      N1    41   22   34    0     111.154     -4.941      0.050     -0.188      0.300
 N1   C2 #5      C3    34   22   22    0     117.234      0.819      0.025      0.016      0.300
 C3   C2 #5      N1    22   22   34    0     117.234      0.819      0.005      0.003      0.300
 N1   C2 #5      C4    34   22   22    0     117.235      0.820      0.025      0.016      0.300
 C4   C2 #5      N1    22   22   34    0     117.235      0.820      0.005      0.003      0.300
 C1   C2 #5      C3    41   22   22    0     121.364      3.319      0.050      0.126      0.300
 C3   C2 #5      C1    22   22   41    0     121.364      3.319      0.005      0.013      0.300
 C1   C2 #5      C4    41   22   22    0     121.364      3.319      0.050      0.126      0.300
 C4   C2 #5      C1    22   22   41    0     121.364      3.319      0.005      0.013      0.300
 C2   C3 #6      H4    22   22    5    0     119.910      2.035      0.005      0.003      0.108
 H4   C3 #6      C2     5   22   22    0     119.910      2.035      0.000      0.000      0.181
 C2   C3 #6      H5    22   22    5    0     117.505     -0.370      0.005     -0.001      0.108
 H5   C3 #6      C2     5   22   22    0     117.505     -0.370      0.005     -0.001      0.181
 C4   C3 #6      H4    22   22    5    0     118.036      0.161      0.005      0.000      0.108
 H4   C3 #6      C4     5   22   22    0     118.036      0.161      0.000      0.000      0.181
 C4   C3 #6      H5    22   22    5    0     117.277     -0.598      0.005     -0.001      0.108
 H5   C3 #6      C4     5   22   22    0     117.277     -0.598      0.005     -0.001      0.181
 H4   C3 #6      H5     5   22    5    0     113.877     -1.061      0.000      0.000      0.254
 H5   C3 #6      H4     5   22    5    0     113.877     -1.061      0.005     -0.003      0.254
 C2   C4 #7      H6    22   22    5    0     119.910      2.035      0.005      0.003      0.108
 H6   C4 #7      C2     5   22   22    0     119.910      2.035      0.000      0.000      0.181
 C2   C4 #7      H7    22   22    5    0     117.505     -0.370      0.005     -0.001      0.108
 H7   C4 #7      C2     5   22   22    0     117.505     -0.370      0.005     -0.001      0.181
 C3   C4 #7      H6    22   22    5    0     118.036      0.161      0.005      0.000      0.108
 H6   C4 #7      C3     5   22   22    0     118.036      0.161      0.000      0.000      0.181
 C3   C4 #7      H7    22   22    5    0     117.277     -0.598      0.005     -0.001      0.108
 H7   C4 #7      C3     5   22   22    0     117.277     -0.598      0.005     -0.001      0.181
 H6   C4 #7      H7     5   22    5    0     113.877     -1.061      0.000      0.000      0.254
 H7   C4 #7      H6     5   22    5    0     113.877     -1.061      0.005     -0.003      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9043


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #5         32 41 32 22         0.000       0.000      0.180
 O1   C1   C2   O2 #2         32 41 22 32         0.000       0.000      0.180
 O2   C1   C2   O1 #1         32 41 22 32         0.000       0.000      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      C2 #5      N1       32  41  22  34     0       0.000     0.000   0.000   0.000   0.000
 O1   C1 #4      C2 #5      C3       32  41  22  22     0     144.147     0.000   0.000   0.000   0.000
 O1   C1 #4      C2 #5      C4       32  41  22  22     0    -144.147     0.000   0.000   0.000   0.000
 O2   C1 #4      C2 #5      N1       32  41  22  34     0    -180.000     0.000   0.000   0.000   0.000
 O2   C1 #4      C2 #5      C3       32  41  22  22     0     -35.853     0.000   0.000   0.000   0.000
 O2   C1 #4      C2 #5      C4       32  41  22  22     0      35.853     0.000   0.000   0.000   0.000
 N1   C2 #5      C3 #6      C4       34  22  22  22     0    -107.293     0.211   0.000   0.000   0.236
 N1   C2 #5      C3 #6      H4       34  22  22   5     0      -0.198     0.236   0.000   0.000   0.236
 N1   C2 #5      C3 #6      H5       34  22  22   5     0     145.492     0.146   0.000   0.000   0.236
 N1   C2 #5      C4 #7      C3       34  22  22  22     0     107.293     0.211   0.000   0.000   0.236
 N1   C2 #5      C4 #7      H6       34  22  22   5     0       0.198     0.236   0.000   0.000   0.236
 N1   C2 #5      C4 #7      H7       34  22  22   5     0    -145.492     0.146   0.000   0.000   0.236
 C1   C2 #5      N1 #3      H1       41  22  34  36     0    -113.565     0.192   0.000   0.000   0.198
 C1   C2 #5      N1 #3      H2       41  22  34  36     0      -0.001     0.198   0.000   0.000   0.198
 C1   C2 #5      N1 #3      H3       41  22  34  36     0     113.566     0.192   0.000   0.000   0.198
 C1   C2 #5      C3 #6      C4       41  22  22  22     0     110.611     0.222   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H4       41  22  22   5     0    -142.294     0.164   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H5       41  22  22   5     0       3.396     0.234   0.000   0.000   0.236
 C1   C2 #5      C4 #7      C3       41  22  22  22     0    -110.612     0.222   0.000   0.000   0.236
 C1   C2 #5      C4 #7      H6       41  22  22   5     0     142.294     0.164   0.000   0.000   0.236
 C1   C2 #5      C4 #7      H7       41  22  22   5     0      -3.397     0.234   0.000   0.000   0.236
 C2   C3 #6      C4 #7      H6       22  22  22   5     0     110.171     0.221   0.000   0.000   0.236
 C2   C3 #6      C4 #7      H7       22  22  22   5     0    -107.593     0.212   0.000   0.000   0.236
 C2   C4 #7      C3 #6      H4       22  22  22   5     0    -110.171     0.221   0.000   0.000   0.236
 C2   C4 #7      C3 #6      H5       22  22  22   5     0     107.592     0.212   0.000   0.000   0.236
 C3   C2 #5      N1 #3      H1       22  22  34  36     0     100.662     0.151   0.000   0.000   0.198
 C3   C2 #5      N1 #3      H2       22  22  34  36     0    -145.773     0.121   0.000   0.000   0.198
 C3   C2 #5      N1 #3      H3       22  22  34  36     0     -32.207     0.088   0.000   0.000   0.198
 C3   C2 #5      C4 #7      H6       22  22  22   5     0    -107.095     0.210   0.000   0.000   0.236
 C3   C2 #5      C4 #7      H7       22  22  22   5     0     107.215     0.211   0.000   0.000   0.236
 C4   C2 #5      N1 #3      H1       22  22  34  36     0      32.208     0.088   0.000   0.000   0.198
 C4   C2 #5      N1 #3      H2       22  22  34  36     0     145.772     0.121   0.000   0.000   0.198
 C4   C2 #5      N1 #3      H3       22  22  34  36     0    -100.662     0.151   0.000   0.000   0.198
 C4   C2 #5      C3 #6      H4       22  22  22   5     0     107.095     0.210   0.000   0.000   0.236
 C4   C2 #5      C3 #6      H5       22  22  22   5     0    -107.215     0.211   0.000   0.000   0.236
 H4   C3 #6      C4 #7      H6        5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H4   C3 #6      C4 #7      H7        5  22  22   5     0     142.236     0.165   0.000   0.000   0.236
 H5   C3 #6      C4 #7      H6        5  22  22   5     0    -142.236     0.165   0.000   0.000   0.236
 H5   C3 #6      C4 #7      H7        5  22  22   5     0      -0.001     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     6.2361


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.828     8.773    17.530    -8.757   -28.903     1.302

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #1       2.494    4.495    6.552   -2.057   65.733  3.767  0.072 
 N1 #3      O2 #2       3.643   -0.069    0.110   -0.180   45.283  3.767  0.072 
 C3 #6      O1 #1       3.608   -0.058    0.142   -0.199   12.254  3.823  0.068 
 C3 #6      O2 #2       3.021    0.498    1.128   -0.629   14.599  3.823  0.068 
 C4 #7      O1 #1       3.608   -0.058    0.142   -0.199   12.254  3.823  0.068 
 C4 #7      O2 #2       3.021    0.498    1.128   -0.629   14.599  3.823  0.068 
 H1 #8      C1 #4       3.118   -0.028    0.067   -0.095   33.500  3.299  0.033 
 H1 #8      C3 #6       3.122   -0.028    0.066   -0.094   -7.066  3.299  0.033 
 H1 #8      C4 #7       2.676    0.152    0.407   -0.255   -8.224  3.299  0.033 
 H2 #9      O1 #1       1.753    0.630    0.993   -0.364  -74.575  2.494  0.019 
 H2 #9      C1 #4       2.246    1.548    2.329   -0.781   46.222  3.299  0.033 
 H2 #9      C3 #6       3.283   -0.033    0.035   -0.068   -6.725  3.299  0.033 
 H2 #9      C4 #7       3.283   -0.033    0.035   -0.068   -6.725  3.299  0.033 
 H3 #10     C1 #4       3.118   -0.028    0.067   -0.095   33.500  3.299  0.033 
 H3 #10     C3 #6       2.676    0.152    0.407   -0.255   -8.224  3.299  0.033 
 H3 #10     C4 #7       3.122   -0.028    0.066   -0.094   -7.066  3.299  0.033 
 H4 #11     N1 #3       2.752    0.308    0.625   -0.317   -6.630  3.563  0.030 
 H4 #11     C1 #4       3.513   -0.026    0.042   -0.068    6.620  3.633  0.027 
 H4 #11     H3 #10      2.510   -0.005    0.080   -0.085    5.837  2.792  0.021 
 H5 #12     O2 #2       2.778    0.114    0.355   -0.241  -10.567  3.368  0.034 
 H5 #12     N1 #3       3.466   -0.029    0.042   -0.071   -5.285  3.563  0.030 
 H5 #12     C1 #4       2.800    0.294    0.590   -0.297    8.275  3.633  0.027 
 H6 #13     N1 #3       2.752    0.308    0.625   -0.317   -6.630  3.563  0.030 
 H6 #13     C1 #4       3.513   -0.026    0.042   -0.068    6.620  3.633  0.027 
 H6 #13     H1 #8       2.510   -0.005    0.080   -0.085    5.837  2.792  0.021 
 H6 #13     H4 #11      2.521    0.035    0.160   -0.125    0.969  2.970  0.022 
 H6 #13     H5 #12      3.100   -0.020    0.012   -0.033    0.791  2.970  0.022 
 H7 #14     O2 #2       2.778    0.114    0.355   -0.241  -10.567  3.368  0.034 
 H7 #14     N1 #3       3.466   -0.029    0.042   -0.071   -5.285  3.563  0.030 
 H7 #14     C1 #4       2.800    0.294    0.590   -0.297    8.275  3.633  0.027 
 H7 #14     H4 #11      3.100   -0.020    0.012   -0.033    0.791  2.970  0.022 
 H7 #14     H5 #12      2.501    0.044    0.176   -0.132    0.976  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FODTUN

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           4
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    O1 #3         7    N1 #4        10
 C3 #5        20    C4 #6        20    C5 #7        20    C6 #8        20
 C7 #9         1    C8 #10        3    O2 #11        7    N2 #12       10
 C9 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24      28
 H12 #25       5    H13 #26       5    H14 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=ON   O1 #3       O=CN   N1 #4       NC=O
 C3 #5       CR4R   C4 #6       CR4R   C5 #7       CR4R   C6 #8       CR4R
 C7 #9       CR     C8 #10      C=ON   O2 #11      O=CN   N2 #12      NC=O
 C9 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HNCO
 H12 #25     HC     H13 #26     HC     H14 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.061    C2 #2      0.569    O1 #3     -0.570    N1 #4     -0.585
 C3 #5      0.278    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.300    C8 #10     0.577    O2 #11    -0.570    N2 #12    -0.730
 C9 #13     0.300    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.370
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    O1 #3      0.000    N1 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    O2 #11     0.000    N2 #12     0.000
 C9 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.86517
 
 Bond Stretching          4.48728
 Angle Bending           28.99838
 Out-of-Plane Bending    -1.84759
 Stretch-Bend            -4.75782
 Bond Torsion
     Rotatable Bonds      4.24810
     Ring Bonds           1.56230
     Total Torsion        5.81040
 Nonbonded
     vdW Repulsion       37.40973
     vdW Attraction     -23.36093
     Net vdW             14.04880
 Electrostatic          -38.87427
 
     RMS gradient =  2.54E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.508    1.492    0.016     0.077     4.190
 C1 #1      H1 #14         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H2 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H3 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      O1 #3          3    7     0      1.229    1.222    0.007     0.044    12.950
 C2 #2      N1 #4          3   10     0      1.376    1.369    0.007     0.021     5.829
 N1 #4      C3 #5         10   20     0      1.510    1.456    0.054     0.805     4.240
 N1 #4      C7 #9         10    1     0      1.467    1.436    0.031     0.308     4.664
 C3 #5      C4 #6         20   20     0      1.577    1.526    0.051     0.629     3.663
 C3 #5      C5 #7         20   20     0      1.595    1.526    0.069     1.096     3.663
 C3 #5      C8 #10        20    3     0      1.561    1.530    0.031     0.210     3.298
 C4 #6      C6 #8         20   20     0      1.573    1.526    0.047     0.525     3.663
 C4 #6      H4 #17        20    5     0      1.094    1.093    0.001     0.001     4.852
 C4 #6      H5 #18        20    5     0      1.096    1.093    0.003     0.003     4.852
 C5 #7      C6 #8         20   20     0      1.557    1.526    0.031     0.238     3.663
 C5 #7      H6 #19        20    5     0      1.096    1.093    0.003     0.004     4.852
 C5 #7      H7 #20        20    5     0      1.095    1.093    0.002     0.001     4.852
 C6 #8      C7 #9         20    1     0      1.532    1.504    0.028     0.252     4.650
 C6 #8      H8 #21        20    5     0      1.089    1.093   -0.004     0.005     4.852
 C7 #9      H9 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #9      H10 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #10     O2 #11         3    7     0      1.236    1.222    0.014     0.178    12.950
 C8 #10     N2 #12         3   10     0      1.382    1.369    0.013     0.066     5.829
 N2 #12     C9 #13        10    1     0      1.440    1.436    0.004     0.005     4.664
 N2 #12     H11 #24       10   28     0      1.021    1.015    0.006     0.019     6.663
 C9 #13     H12 #25        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C9 #13     H13 #26        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     H14 #27        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.4873


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     109.151    108.385      0.766      0.008      0.650
 C2   C1 #1      H2     3    1    5    0     109.646    108.385      1.261      0.022      0.650
 C2   C1 #1      H3     3    1    5    0     111.045    108.385      2.660      0.099      0.650
 H1   C1 #1      H2     5    1    5    0     109.169    108.836      0.333      0.001      0.516
 H1   C1 #1      H3     5    1    5    0     107.731    108.836     -1.105      0.014      0.516
 H2   C1 #1      H3     5    1    5    0     110.054    108.836      1.218      0.017      0.516
 C1   C2 #2      O1     1    3    7    0     120.726    124.410     -3.684      0.286      0.938
 C1   C2 #2      N1     1    3   10    0     115.817    112.735      3.082      0.201      0.984
 O1   C2 #2      N1     7    3   10    0     123.446    127.152     -3.706      0.280      0.907
 C2   N1 #4      C3     3   10   20    0     126.940    122.540      4.400      0.385      0.936
 C2   N1 #4      C7     3   10    1    0     123.317    119.600      3.717      0.242      0.821
 C3   N1 #4      C7    20   10    1    0     103.859    119.679    -15.820      5.849      0.960
 N1   C3 #5      C4    10   20   20    0     103.609    113.170     -9.561      2.206      1.032
 N1   C3 #5      C5    10   20   20    0     102.891    113.170    -10.279      2.562      1.032
 N1   C3 #5      C8    10   20    3    0     123.469    113.988      9.481      1.869      1.016
 C4   C3 #5      C5    20   20   20    4      82.382     90.294     -7.912      1.664      1.149
 C4   C3 #5      C8    20   20    3    0     120.371    118.273      2.098      0.081      0.849
 C5   C3 #5      C8    20   20    3    0     115.731    118.273     -2.542      0.122      0.849
 C3   C4 #6      C6    20   20   20    4      80.336     90.294     -9.958      2.671      1.149
 C3   C4 #6      H4    20   20    5    0     116.420    113.940      2.480      0.075      0.564
 C3   C4 #6      H5    20   20    5    0     116.568    113.940      2.628      0.084      0.564
 C6   C4 #6      H4    20   20    5    0     115.958    113.940      2.018      0.050      0.564
 C6   C4 #6      H5    20   20    5    0     116.504    113.940      2.564      0.080      0.564
 H4   C4 #6      H5     5   20    5    0     108.943    109.107     -0.164      0.000      0.439
 C3   C5 #7      C6    20   20   20    4      80.268     90.294    -10.026      2.709      1.149
 C3   C5 #7      H6    20   20    5    0     116.612    113.940      2.672      0.087      0.564
 C3   C5 #7      H7    20   20    5    0     116.440    113.940      2.500      0.076      0.564
 C6   C5 #7      H6    20   20    5    0     116.316    113.940      2.376      0.069      0.564
 C6   C5 #7      H7    20   20    5    0     116.337    113.940      2.397      0.070      0.564
 H6   C5 #7      H7     5   20    5    0     108.802    109.107     -0.305      0.001      0.439
 C4   C6 #8      C5    20   20   20    4      83.757     90.294     -6.537      1.126      1.149
 C4   C6 #8      C7    20   20    1    0     106.880    113.313     -6.433      0.476      0.502
 C4   C6 #8      H8    20   20    5    0     118.362    113.940      4.422      0.234      0.564
 C5   C6 #8      C7    20   20    1    0     105.299    113.313     -8.014      0.746      0.502
 C5   C6 #8      H8    20   20    5    0     118.228    113.940      4.288      0.220      0.564
 C7   C6 #8      H8     1   20    5    0     118.596    114.057      4.539      0.182      0.417
 N1   C7 #9      C6    10    1   20    0      97.571    104.838     -7.267      1.484      1.220
 N1   C7 #9      H9    10    1    5    0     111.141    107.646      3.495      0.193      0.740
 N1   C7 #9      H10   10    1    5    0     109.999    107.646      2.353      0.088      0.740
 C6   C7 #9      H9    20    1    5    0     112.660    111.000      1.660      0.042      0.706
 C6   C7 #9      H10   20    1    5    0     113.189    111.000      2.189      0.073      0.706
 H9   C7 #9      H10    5    1    5    0     111.503    108.836      2.667      0.079      0.516
 C3   C8 #10     O2    20    3    7    0     123.467    129.492     -6.025      0.591      0.713
 C3   C8 #10     N2    20    3   10    0     115.457    115.213      0.244      0.001      1.019
 O2   C8 #10     N2     7    3   10    0     121.044    127.152     -6.108      0.773      0.907
 C8   N2 #12     C9     3   10    1    0     120.484    119.600      0.884      0.014      0.821
 C8   N2 #12     H11    3   10   28    0     114.299    120.277     -5.978      0.469      0.575
 C9   N2 #12     H11    1   10   28    0     116.443    120.066     -3.623      0.163      0.552
 N2   C9 #13     H12   10    1    5    0     108.553    107.646      0.907      0.013      0.740
 N2   C9 #13     H13   10    1    5    0     108.931    107.646      1.285      0.027      0.740
 N2   C9 #13     H14   10    1    5    0     110.037    107.646      2.391      0.091      0.740
 H12  C9 #13     H13    5    1    5    0     109.898    108.836      1.062      0.013      0.516
 H12  C9 #13     H14    5    1    5    0     109.964    108.836      1.128      0.014      0.516
 H13  C9 #13     H14    5    1    5    0     109.438    108.836      0.602      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =    28.9984


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     109.151      0.766      0.016      0.005      0.157
 H1   C1 #1      C2     5    1    3    0     109.151      0.766      0.001      0.000      0.115
 C2   C1 #1      H2     3    1    5    0     109.646      1.261      0.016      0.008      0.157
 H2   C1 #1      C2     5    1    3    0     109.646      1.261      0.000      0.000      0.115
 C2   C1 #1      H3     3    1    5    0     111.045      2.660      0.016      0.017      0.157
 H3   C1 #1      C2     5    1    3    0     111.045      2.660      0.000      0.000      0.115
 H1   C1 #1      H2     5    1    5    0     109.169      0.333      0.001      0.000      0.115
 H2   C1 #1      H1     5    1    5    0     109.169      0.333      0.000      0.000      0.115
 H1   C1 #1      H3     5    1    5    0     107.731     -1.105      0.001      0.000      0.115
 H3   C1 #1      H1     5    1    5    0     107.731     -1.105      0.000      0.000      0.115
 H2   C1 #1      H3     5    1    5    0     110.054      1.218      0.000      0.000      0.115
 H3   C1 #1      H2     5    1    5    0     110.054      1.218      0.000      0.000      0.115
 C1   C2 #2      O1     1    3    7    0     120.726     -3.684      0.016     -0.023      0.154
 O1   C2 #2      C1     7    3    1    0     120.726     -3.684      0.007     -0.055      0.856
 C1   C2 #2      N1     1    3   10    0     115.817      3.082      0.016      0.028      0.223
 N1   C2 #2      C1    10    3    1    0     115.817      3.082      0.007      0.040      0.732
 O1   C2 #2      N1     7    3   10    0     123.446     -3.706      0.007     -0.050      0.771
 N1   C2 #2      O1    10    3    7    0     123.446     -3.706      0.007     -0.023      0.353
 C2   N1 #4      C3     3   10   20    0     126.940      4.400      0.007      0.023      0.300
 C3   N1 #4      C2    20   10    3    0     126.940      4.400      0.054      0.180      0.300
 C2   N1 #4      C7     3   10    1    0     123.317      3.717      0.007      0.022      0.340
 C7   N1 #4      C2     1   10    3    0     123.317      3.717      0.031     -0.006     -0.021
 C3   N1 #4      C7    20   10    1    0     103.859    -15.820      0.054     -0.646      0.300
 C7   N1 #4      C3     1   10   20    0     103.859    -15.820      0.031     -0.372      0.300
 N1   C3 #5      C4    10   20   20    0     103.609     -9.561      0.054     -0.391      0.300
 C4   C3 #5      N1    20   20   10    0     103.609     -9.561      0.051     -0.370      0.300
 N1   C3 #5      C5    10   20   20    0     102.891    -10.279      0.054     -0.420      0.300
 C5   C3 #5      N1    20   20   10    0     102.891    -10.279      0.069     -0.535      0.300
 N1   C3 #5      C8    10   20    3    0     123.469      9.481      0.054      0.387      0.300
 C8   C3 #5      N1     3   20   10    0     123.469      9.481      0.031      0.219      0.300
 C4   C3 #5      C5    20   20   20    4      82.382     -7.912      0.051     -0.289      0.283
 C5   C3 #5      C4    20   20   20    4      82.382     -7.912      0.069     -0.388      0.283
 C4   C3 #5      C8    20   20    3    0     120.371      2.098      0.051      0.081      0.300
 C8   C3 #5      C4     3   20   20    0     120.371      2.098      0.031      0.049      0.300
 C5   C3 #5      C8    20   20    3    0     115.731     -2.542      0.069     -0.132      0.300
 C8   C3 #5      C5     3   20   20    0     115.731     -2.542      0.031     -0.059      0.300
 C3   C4 #6      C6    20   20   20    4      80.336     -9.958      0.051     -0.364      0.283
 C6   C4 #6      C3    20   20   20    4      80.336     -9.958      0.047     -0.331      0.283
 C3   C4 #6      H4    20   20    5    0     116.420      2.480      0.051      0.025      0.079
 H4   C4 #6      C3     5   20   20    0     116.420      2.480      0.001      0.001      0.101
 C3   C4 #6      H5    20   20    5    0     116.568      2.628      0.051      0.027      0.079
 H5   C4 #6      C3     5   20   20    0     116.568      2.628      0.003      0.002      0.101
 C6   C4 #6      H4    20   20    5    0     115.958      2.018      0.047      0.019      0.079
 H4   C4 #6      C6     5   20   20    0     115.958      2.018      0.001      0.001      0.101
 C6   C4 #6      H5    20   20    5    0     116.504      2.564      0.047      0.024      0.079
 H5   C4 #6      C6     5   20   20    0     116.504      2.564      0.003      0.002      0.101
 H4   C4 #6      H5     5   20    5    0     108.943     -0.164      0.001      0.000      0.182
 H5   C4 #6      H4     5   20    5    0     108.943     -0.164      0.003      0.000      0.182
 C3   C5 #7      C6    20   20   20    4      80.268    -10.026      0.069     -0.492      0.283
 C6   C5 #7      C3    20   20   20    4      80.268    -10.026      0.031     -0.221      0.283
 C3   C5 #7      H6    20   20    5    0     116.612      2.672      0.069      0.037      0.079
 H6   C5 #7      C3     5   20   20    0     116.612      2.672      0.003      0.002      0.101
 C3   C5 #7      H7    20   20    5    0     116.440      2.500      0.069      0.034      0.079
 H7   C5 #7      C3     5   20   20    0     116.440      2.500      0.002      0.001      0.101
 C6   C5 #7      H6    20   20    5    0     116.316      2.376      0.031      0.015      0.079
 H6   C5 #7      C6     5   20   20    0     116.316      2.376      0.003      0.002      0.101
 C6   C5 #7      H7    20   20    5    0     116.337      2.397      0.031      0.015      0.079
 H7   C5 #7      C6     5   20   20    0     116.337      2.397      0.002      0.001      0.101
 H6   C5 #7      H7     5   20    5    0     108.802     -0.305      0.003      0.000      0.182
 H7   C5 #7      H6     5   20    5    0     108.802     -0.305      0.002      0.000      0.182
 C4   C6 #8      C5    20   20   20    4      83.757     -6.537      0.047     -0.217      0.283
 C5   C6 #8      C4    20   20   20    4      83.757     -6.537      0.031     -0.144      0.283
 C4   C6 #8      C7    20   20    1    0     106.880     -6.433      0.047     -0.003      0.004
 C7   C6 #8      C4     1   20   20    0     106.880     -6.433      0.028     -0.082      0.179
 C4   C6 #8      H8    20   20    5    0     118.362      4.422      0.047      0.041      0.079
 H8   C6 #8      C4     5   20   20    0     118.362      4.422     -0.004     -0.004      0.101
 C5   C6 #8      C7    20   20    1    0     105.299     -8.014      0.031     -0.002      0.004
 C7   C6 #8      C5     1   20   20    0     105.299     -8.014      0.028     -0.102      0.179
 C5   C6 #8      H8    20   20    5    0     118.228      4.288      0.031      0.026      0.079
 H8   C6 #8      C5     5   20   20    0     118.228      4.288     -0.004     -0.004      0.101
 C7   C6 #8      H8     1   20    5    0     118.596      4.539      0.028      0.093      0.290
 H8   C6 #8      C7     5   20    1    0     118.596      4.539     -0.004     -0.004      0.098
 N1   C7 #9      C6    10    1   20    0      97.571     -7.267      0.031     -0.171      0.300
 C6   C7 #9      N1    20    1   10    0      97.571     -7.267      0.028     -0.155      0.300
 N1   C7 #9      H9    10    1    5    0     111.141      3.495      0.031      0.072      0.261
 H9   C7 #9      N1     5    1   10    0     111.141      3.495      0.000      0.000      0.043
 N1   C7 #9      H10   10    1    5    0     109.999      2.353      0.031      0.048      0.261
 H10  C7 #9      N1     5    1   10    0     109.999      2.353      0.000      0.000      0.043
 C6   C7 #9      H9    20    1    5    0     112.660      1.660      0.028      0.038      0.327
 H9   C7 #9      C6     5    1   20    0     112.660      1.660      0.000      0.000      0.069
 C6   C7 #9      H10   20    1    5    0     113.189      2.189      0.028      0.051      0.327
 H10  C7 #9      C6     5    1   20    0     113.189      2.189      0.000      0.000      0.069
 H9   C7 #9      H10    5    1    5    0     111.503      2.667      0.000      0.000      0.115
 H10  C7 #9      H9     5    1    5    0     111.503      2.667      0.000      0.000      0.115
 C3   C8 #10     O2    20    3    7    0     123.467     -6.025      0.031      0.084     -0.181
 O2   C8 #10     C3     7    3   20    0     123.467     -6.025      0.014     -0.183      0.865
 C3   C8 #10     N2    20    3   10    0     115.457      0.244      0.031      0.006      0.300
 N2   C8 #10     C3    10    3   20    0     115.457      0.244      0.013      0.002      0.300
 O2   C8 #10     N2     7    3   10    0     121.044     -6.108      0.014     -0.166      0.771
 N2   C8 #10     O2    10    3    7    0     121.044     -6.108      0.013     -0.069      0.353
 C8   N2 #12     C9     3   10    1    0     120.484      0.884      0.013      0.010      0.340
 C9   N2 #12     C8     1   10    3    0     120.484      0.884      0.004      0.000     -0.021
 C8   N2 #12     H11    3   10   28    0     114.299     -5.978      0.013     -0.026      0.137
 H11  N2 #12     C8    28   10    3    0     114.299     -5.978      0.006     -0.006      0.066
 C9   N2 #12     H11    1   10   28    0     116.443     -3.623      0.004     -0.006      0.155
 H11  N2 #12     C9    28   10    1    0     116.443     -3.623      0.006      0.003     -0.051
 N2   C9 #13     H12   10    1    5    0     108.553      0.907      0.004      0.002      0.261
 H12  C9 #13     N2     5    1   10    0     108.553      0.907     -0.001      0.000      0.043
 N2   C9 #13     H13   10    1    5    0     108.931      1.285      0.004      0.003      0.261
 H13  C9 #13     N2     5    1   10    0     108.931      1.285      0.000      0.000      0.043
 N2   C9 #13     H14   10    1    5    0     110.037      2.391      0.004      0.006      0.261
 H14  C9 #13     N2     5    1   10    0     110.037      2.391      0.000      0.000      0.043
 H12  C9 #13     H13    5    1    5    0     109.898      1.062     -0.001      0.000      0.115
 H13  C9 #13     H12    5    1    5    0     109.898      1.062      0.000      0.000      0.115
 H12  C9 #13     H14    5    1    5    0     109.964      1.128     -0.001      0.000      0.115
 H14  C9 #13     H12    5    1    5    0     109.964      1.128      0.000      0.000      0.115
 H13  C9 #13     H14    5    1    5    0     109.438      0.602      0.000      0.000      0.115
 H14  C9 #13     H13    5    1    5    0     109.438      0.602      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.7578


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   O1   N1 #4          1  3  7 10        -1.007       0.003      0.129
 C1   C2   N1   O1 #3          1  3 10  7         0.961       0.003      0.129
 O1   C2   N1   C1 #1          7  3 10  1        -1.037       0.003      0.129
 C2   N1   C3   C7 #9          3 10 20  1       -25.870      -0.293     -0.020
 C2   N1   C7   C3 #5          3 10  1 20        24.666      -0.267     -0.020
 C3   N1   C7   C2 #2         20 10  1  3       -21.051      -0.194     -0.020
 C3   C8   O2   N2 #12        20  3  7 10         1.853       0.010      0.129
 C3   C8   N2   O2 #11        20  3 10  7        -1.712       0.008      0.129
 O2   C8   N2   C3 #5          7  3 10 20         1.804       0.009      0.129
 C8   N2   C9   H11 #24        3 10  1 28       -30.304      -0.403     -0.020
 C8   N2   H11  C9 #13         3 10 28  1        28.497      -0.356     -0.020
 C9   N2   H11  C8 #10         1 10 28  3       -29.055      -0.370     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.8476


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      N1 #4      C3        1   3  10  20     0    -177.241     0.014   0.000   6.000   0.000
 C1   C2 #2      N1 #4      C7        1   3  10   1     0     -28.718     2.300   0.647   6.159   0.507
 C2   N1 #4      C3 #5      C4        3  10  20  20     0     109.340     0.000   0.000   0.000   0.000
 C2   N1 #4      C3 #5      C5        3  10  20  20     0    -165.508     0.000   0.000   0.000   0.000
 C2   N1 #4      C3 #5      C8        3  10  20   3     0     -32.256     0.000   0.000   0.000   0.000
 C2   N1 #4      C7 #9      C6        3  10   1  20     0    -152.998     0.422   0.000   0.000   1.000
 C2   N1 #4      C7 #9      H9        3  10   1   5     0     -35.087    -1.450  -2.099   1.363   0.021
 C2   N1 #4      C7 #9      H10       3  10   1   5     0      88.897     0.303  -2.099   1.363   0.021
 O1   C2 #2      C1 #1      H1        7   3   1   5     0      25.881     0.545   0.659  -1.407   0.308
 O1   C2 #2      C1 #1      H2        7   3   1   5     0     -93.660    -0.909   0.659  -1.407   0.308
 O1   C2 #2      C1 #1      H3        7   3   1   5     0     144.504    -0.215   0.659  -1.407   0.308
 O1   C2 #2      N1 #4      C3        7   3  10  20     0       1.607     0.005   0.000   6.000   0.000
 O1   C2 #2      N1 #4      C7        7   3  10   1     0     150.130     1.467  -0.319   6.294  -0.147
 N1   C2 #2      C1 #1      H1       10   3   1   5     0    -155.237     0.134  -0.412   0.693   0.087
 N1   C2 #2      C1 #1      H2       10   3   1   5     0      85.221     0.498  -0.412   0.693   0.087
 N1   C2 #2      C1 #1      H3       10   3   1   5     0     -36.614    -0.096  -0.412   0.693   0.087
 N1   C3 #5      C4 #6      C6       10  20  20  20     0      60.373     0.000   0.000   0.000   0.200
 N1   C3 #5      C4 #6      H4       10  20  20   5     0     -53.906     0.005   0.000   0.000   0.200
 N1   C3 #5      C4 #6      H5       10  20  20   5     0     175.269     0.003   0.000   0.000   0.200
 N1   C3 #5      C5 #7      C6       10  20  20  20     0     -60.658     0.000   0.000   0.000   0.200
 N1   C3 #5      C5 #7      H6       10  20  20   5     0    -175.314     0.003   0.000   0.000   0.200
 N1   C3 #5      C5 #7      H7       10  20  20   5     0      54.014     0.005   0.000   0.000   0.200
 N1   C3 #5      C8 #10     O2       10  20   3   7     0    -121.791     0.688   0.000   0.400   0.400
 N1   C3 #5      C8 #10     N2       10  20   3  10     0      60.261     0.000   0.000   0.000  -0.300
 N1   C7 #9      C6 #8      C4       10   1  20  20     5      42.017     0.072   0.000   0.000   0.350
 N1   C7 #9      C6 #8      C5       10   1  20  20     5     -45.988     0.045   0.000   0.000   0.350
 N1   C7 #9      C6 #8      H8       10   1  20   5     0     178.972     0.000   0.000   0.000   0.350
 C3   N1 #4      C7 #9      C6       20  10   1  20     5       1.544     0.000   0.000   0.000   0.000
 C3   N1 #4      C7 #9      H9       20  10   1   5     0     119.456     0.300   0.000   0.000   0.300
 C3   N1 #4      C7 #9      H10      20  10   1   5     0    -116.561     0.298   0.000   0.000   0.300
 C3   C4 #6      C6 #8      C5       20  20  20  20     4      42.198     0.000   0.000   0.000   0.000
 C3   C4 #6      C6 #8      C7       20  20  20   1     5     -61.936     0.001   0.000   0.000   0.236
 C3   C4 #6      C6 #8      H8       20  20  20   5     0     160.991     0.068  -0.057   0.000   0.307
 C3   C5 #7      C6 #8      C4       20  20  20  20     4     -41.637     0.000   0.000   0.000   0.000
 C3   C5 #7      C6 #8      C7       20  20  20   1     5      64.200     0.003   0.000   0.000   0.236
 C3   C5 #7      C6 #8      H8       20  20  20   5     0    -160.561     0.071  -0.057   0.000   0.307
 C3   C8 #10     N2 #12     C9       20   3  10   1     0    -173.041     0.088   0.000   6.000   0.000
 C3   C8 #10     N2 #12     H11      20   3  10  28     0     -26.658     1.208   0.000   6.000   0.000
 C4   C3 #5      N1 #4      C7       20  20  10   1     5     -43.953     0.000   0.000   0.000   0.000
 C4   C3 #5      C5 #7      C6       20  20  20  20     4      41.635     0.000   0.000   0.000   0.000
 C4   C3 #5      C5 #7      H6       20  20  20   5     0     -73.020    -0.003  -0.057   0.000   0.307
 C4   C3 #5      C5 #7      H7       20  20  20   5     0     156.307     0.101  -0.057   0.000   0.307
 C4   C3 #5      C8 #10     O2       20  20   3   7     0     102.620     0.000   0.000   0.000   0.000
 C4   C3 #5      C8 #10     N2       20  20   3  10     0     -75.328    -0.046   0.000   0.000  -0.300
 C4   C6 #8      C5 #7      H6       20  20  20   5     0      73.337    -0.001  -0.057   0.000   0.307
 C4   C6 #8      C5 #7      H7       20  20  20   5     0    -156.420     0.100  -0.057   0.000   0.307
 C4   C6 #8      C7 #9      H9       20  20   1   5     0     -74.712     0.051   0.000   0.000   0.361
 C4   C6 #8      C7 #9      H10      20  20   1   5     0     157.628     0.110   0.000   0.000   0.361
 C5   C3 #5      N1 #4      C7       20  20  10   1     5      41.199     0.000   0.000   0.000   0.000
 C5   C3 #5      C4 #6      C6       20  20  20  20     4     -41.118     0.000   0.000   0.000   0.000
 C5   C3 #5      C4 #6      H4       20  20  20   5     0    -155.398     0.108  -0.057   0.000   0.307
 C5   C3 #5      C4 #6      H5       20  20  20   5     0      73.778     0.002  -0.057   0.000   0.307
 C5   C3 #5      C8 #10     O2       20  20   3   7     0       6.197     0.000   0.000   0.000   0.000
 C5   C3 #5      C8 #10     N2       20  20   3  10     0    -171.751    -0.014   0.000   0.000  -0.300
 C5   C6 #8      C4 #6      H4       20  20  20   5     0     156.976     0.096  -0.057   0.000   0.307
 C5   C6 #8      C4 #6      H5       20  20  20   5     0     -72.767    -0.004  -0.057   0.000   0.307
 C5   C6 #8      C7 #9      H9       20  20   1   5     0    -162.717     0.069   0.000   0.000   0.361
 C5   C6 #8      C7 #9      H10      20  20   1   5     0      69.623     0.022   0.000   0.000   0.361
 C6   C4 #6      C3 #5      C8       20  20  20   3     0    -156.541     0.000   0.000   0.000   0.000
 C6   C5 #7      C3 #5      C8       20  20  20   3     0     161.754     0.000   0.000   0.000   0.000
 C7   N1 #4      C3 #5      C8        1  10  20   3     0     174.450     0.000   0.000   0.000   0.000
 C7   C6 #8      C4 #6      H4        1  20  20   5     0      52.842     0.117   0.067   0.081   0.347
 C7   C6 #8      C4 #6      H5        1  20  20   5     0    -176.901     0.003   0.067   0.081   0.347
 C7   C6 #8      C5 #7      H6        1  20  20   5     0     179.174     0.000   0.067   0.081   0.347
 C7   C6 #8      C5 #7      H7        1  20  20   5     0     -50.583     0.124   0.067   0.081   0.347
 C8   C3 #5      C4 #6      H4        3  20  20   5     0      89.179     0.040   0.000   0.000   0.083
 C8   C3 #5      C4 #6      H5        3  20  20   5     0     -41.646     0.018   0.000   0.000   0.083
 C8   C3 #5      C5 #7      H6        3  20  20   5     0      47.098     0.009   0.000   0.000   0.083
 C8   C3 #5      C5 #7      H7        3  20  20   5     0     -83.574     0.028   0.000   0.000   0.083
 C8   N2 #12     C9 #13     H12       3  10   1   5     0    -171.244     0.020  -2.099   1.363   0.021
 C8   N2 #12     C9 #13     H13       3  10   1   5     0      69.110    -0.233  -2.099   1.363   0.021
 C8   N2 #12     C9 #13     H14       3  10   1   5     0     -50.862    -0.891  -2.099   1.363   0.021
 O2   C8 #10     N2 #12     C9        7   3  10   1     0       8.957    -0.304  -0.319   6.294  -0.147
 O2   C8 #10     N2 #12     H11       7   3  10  28     0     155.340     0.767   1.435   4.975  -0.454
 H4   C4 #6      C6 #8      H8        5  20  20   5     0     -84.231     0.149   0.000   0.000   0.424
 H5   C4 #6      C6 #8      H8        5  20  20   5     0      46.025     0.054   0.000   0.000   0.424
 H6   C5 #7      C6 #8      H8        5  20  20   5     0     -45.587     0.058   0.000   0.000   0.424
 H7   C5 #7      C6 #8      H8        5  20  20   5     0      84.656     0.153   0.000   0.000   0.424
 H8   C6 #8      C7 #9      H9        5  20   1   5     0      62.243     0.001   0.000   0.000   0.344
 H8   C6 #8      C7 #9      H10       5  20   1   5     0     -65.417     0.007   0.000   0.000   0.344
 H11  N2 #12     C9 #13     H12      28  10   1   5     0      43.058    -0.483  -0.616   0.000   0.274
 H11  N2 #12     C9 #13     H13      28  10   1   5     0     -76.589    -0.331  -0.616   0.000   0.274
 H11  N2 #12     C9 #13     H14      28  10   1   5     0     163.439     0.036  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     5.8104


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.577    14.049    37.410   -23.361   -38.874     4.248

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      C1 #1       3.901   -0.068    0.076   -0.144    1.069  3.938  0.068 
 C3 #5      O1 #3       2.967    0.470    1.076   -0.605  -13.082  3.747  0.067 
 C4 #6      C2 #2       3.466    0.030    0.353   -0.323    0.000  3.961  0.068 
 C4 #6      O1 #3       3.885   -0.063    0.042   -0.105    0.000  3.747  0.067 
 C5 #7      C2 #2       3.767   -0.060    0.128   -0.188    0.000  3.961  0.068 
 C6 #8      C1 #1       4.329   -0.053    0.020   -0.073    0.000  3.938  0.068 
 C6 #8      C2 #2       3.553   -0.013    0.263   -0.275    0.000  3.961  0.068 
 C7 #9      C1 #1       2.913    1.260    2.214   -0.954    1.539  3.938  0.068 
 C7 #9      O1 #3       3.593   -0.062    0.113   -0.175  -11.694  3.747  0.067 
 C8 #10     C2 #2       3.272    0.245    0.732   -0.487   24.610  3.984  0.068 
 C8 #10     O1 #3       3.089    0.259    0.743   -0.484  -34.796  3.776  0.066 
 C8 #10     C6 #8       3.531   -0.004    0.283   -0.287    0.000  3.961  0.068 
 C8 #10     C7 #9       3.851   -0.066    0.097   -0.163   11.056  3.961  0.068 
 O2 #11     C2 #2       4.332   -0.042    0.011   -0.053  -24.577  3.776  0.066 
 O2 #11     N1 #4       3.671   -0.070    0.082   -0.152   22.323  3.717  0.070 
 O2 #11     C4 #6       3.573   -0.060    0.121   -0.181    0.000  3.747  0.067 
 O2 #11     C5 #7       2.966    0.473    1.080   -0.607    0.000  3.747  0.067 
 O2 #11     C6 #8       4.201   -0.048    0.015   -0.063    0.000  3.747  0.067 
 N2 #12     C2 #2       3.281    0.186    0.643   -0.457  -41.420  3.938  0.070 
 N2 #12     O1 #3       2.608    2.413    3.793   -1.380   52.000  3.717  0.070 
 N2 #12     N1 #4       3.242    0.190    0.662   -0.472   32.320  3.890  0.072 
 N2 #12     C4 #6       3.356    0.082    0.462   -0.380    0.000  3.914  0.070 
 N2 #12     C5 #7       3.908   -0.070    0.071   -0.141    0.000  3.914  0.070 
 N2 #12     C6 #8       4.439   -0.048    0.014   -0.061    0.000  3.914  0.070 
 N2 #12     C7 #9       4.534   -0.043    0.010   -0.053  -15.872  3.914  0.070 
 C9 #13     C2 #2       4.446   -0.048    0.015   -0.064   12.613  3.961  0.068 
 C9 #13     O1 #3       3.558   -0.059    0.128   -0.186  -15.742  3.747  0.067 
 C9 #13     C3 #5       3.840   -0.066    0.093   -0.160    5.342  3.938  0.068 
 C9 #13     O2 #11      2.761    1.296    2.254   -0.959  -15.153  3.747  0.067 
 H1 #14     O1 #3       2.539    0.364    0.745   -0.381    0.000  3.280  0.036 
 H1 #14     N1 #4       3.318   -0.022    0.073   -0.095    0.000  3.563  0.030 
 H2 #15     O1 #3       2.929   -0.003    0.148   -0.151    0.000  3.280  0.036 
 H2 #15     N1 #4       2.917    0.115    0.334   -0.218    0.000  3.563  0.030 
 H2 #15     C7 #9       3.025    0.060    0.234   -0.174    0.000  3.599  0.028 
 H3 #16     O1 #3       3.210   -0.036    0.048   -0.083    0.000  3.280  0.036 
 H3 #16     N1 #4       2.607    0.633    1.081   -0.448    0.000  3.563  0.030 
 H3 #16     C7 #9       2.754    0.333    0.651   -0.318    0.000  3.599  0.028 
 H4 #17     C2 #2       3.385   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H4 #17     N1 #4       2.697    0.409    0.770   -0.361    0.000  3.563  0.030 
 H4 #17     C5 #7       3.116    0.022    0.166   -0.143    0.000  3.599  0.028 
 H4 #17     C7 #9       2.758    0.325    0.640   -0.315    0.000  3.599  0.028 
 H4 #17     C8 #10      3.298   -0.011    0.092   -0.103    0.000  3.633  0.027 
 H4 #17     N2 #12      3.517   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H5 #18     N1 #4       3.443   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H5 #18     C5 #7       2.458    1.288    1.946   -0.658    0.000  3.599  0.028 
 H5 #18     C7 #9       3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H5 #18     C8 #10      2.994    0.093    0.286   -0.193    0.000  3.633  0.027 
 H5 #18     O2 #11      3.583   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H5 #18     N2 #12      3.664   -0.029    0.021   -0.049    0.000  3.563  0.030 
 H6 #19     N1 #4       3.446   -0.029    0.045   -0.074    0.000  3.563  0.030 
 H6 #19     C4 #6       2.456    1.295    1.955   -0.660    0.000  3.599  0.028 
 H6 #19     C7 #9       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H6 #19     C8 #10      2.949    0.125    0.338   -0.213    0.000  3.633  0.027 
 H6 #19     O2 #11      2.913    0.001    0.158   -0.157    0.000  3.280  0.036 
 H6 #19     H5 #18      2.314    0.196    0.414   -0.218    0.000  2.970  0.022 
 H7 #20     N1 #4       2.699    0.405    0.764   -0.359    0.000  3.563  0.030 
 H7 #20     C4 #6       3.118    0.022    0.165   -0.143    0.000  3.599  0.028 
 H7 #20     C7 #9       2.701    0.434    0.795   -0.361    0.000  3.599  0.028 
 H7 #20     C8 #10      3.201    0.007    0.132   -0.125    0.000  3.633  0.027 
 H7 #20     O2 #11      3.292   -0.036    0.034   -0.071    0.000  3.280  0.036 
 H8 #21     N1 #4       3.296   -0.020    0.079   -0.099    0.000  3.563  0.030 
 H8 #21     C3 #5       3.080    0.035    0.190   -0.155    0.000  3.599  0.028 
 H8 #21     H4 #17      2.881   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H8 #21     H5 #18      2.689   -0.008    0.075   -0.083    0.000  2.970  0.022 
 H8 #21     H6 #19      2.667   -0.005    0.082   -0.087    0.000  2.970  0.022 
 H8 #21     H7 #20      2.872   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H9 #22     C1 #1       2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H9 #22     C2 #2       2.701    0.480    0.854   -0.374    0.000  3.633  0.027 
 H9 #22     C3 #5       3.099    0.028    0.177   -0.149    0.000  3.599  0.028 
 H9 #22     C4 #6       2.879    0.167    0.405   -0.239    0.000  3.599  0.028 
 H9 #22     C5 #7       3.429   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H9 #22     H2 #15      2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H9 #22     H3 #16      2.814   -0.019    0.043   -0.061    0.000  2.970  0.022 
 H9 #22     H4 #17      2.730   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H9 #22     H8 #21      2.676   -0.006    0.079   -0.085    0.000  2.970  0.022 
 H10 #23    C1 #1       3.072    0.038    0.196   -0.157    0.000  3.599  0.028 
 H10 #23    C2 #2       3.013    0.081    0.267   -0.185    0.000  3.633  0.027 
 H10 #23    C3 #5       3.067    0.040    0.200   -0.159    0.000  3.599  0.028 
 H10 #23    C4 #6       3.453   -0.026    0.047   -0.074    0.000  3.599  0.028 
 H10 #23    C5 #7       2.801    0.259    0.544   -0.285    0.000  3.599  0.028 
 H10 #23    H3 #16      2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H10 #23    H7 #20      2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H10 #23    H8 #21      2.701   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H11 #24    C2 #2       2.551    0.335    0.682   -0.347   26.883  3.299  0.033 
 H11 #24    O1 #3       1.714    0.657    1.032   -0.375  -39.705  2.443  0.019 
 H11 #24    C3 #5       2.573    0.265    0.582   -0.316    9.765  3.276  0.033 
 H11 #24    C4 #6       3.372   -0.032    0.023   -0.055    0.000  3.276  0.033 
 H12 #25    C8 #10      3.335   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H12 #25    H11 #24     2.356    0.040    0.168   -0.127    0.000  2.792  0.021 
 H13 #26    O1 #3       3.588   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H13 #26    C8 #10      2.800    0.295    0.592   -0.297    0.000  3.633  0.027 
 H13 #26    O2 #11      2.928   -0.003    0.148   -0.152    0.000  3.280  0.036 
 H13 #26    H11 #24     2.555   -0.011    0.064   -0.075    0.000  2.792  0.021 
 H14 #27    C8 #10      2.694    0.496    0.876   -0.380    0.000  3.633  0.027 
 H14 #27    O2 #11      2.605    0.244    0.566   -0.323    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOGBIM

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    O1 #2         6    N1 #3        54    C1 #4         1
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        3    H11 #12       5
 H12 #13       5    H13 #14       5    H21 #15       5    H22 #16       5
 H23 #17       5    H31 #18       5    H32 #19       5    H41 #20       5
 H42 #21       5    H51 #22       5    H52 #23       5    H61 #24       5
 H62 #25       5    H71 #26       5    H72 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     O1 #2       OC=N   N1 #3       N+=C   C1 #4       CR  
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      C=N    H11 #12     HC  
 H12 #13     HC     H13 #14     HC     H21 #15     HC     H22 #16     HC  
 H23 #17     HC     H31 #18     HC     H32 #19     HC     H41 #20     HC  
 H42 #21     HC     H51 #22     HC     H52 #23     HC     H61 #24     HC  
 H62 #25     HC     H71 #26     HC     H72 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.539    O1 #2     -0.447    N1 #3     -0.092    C1 #4     -0.081
 C2 #5     -0.081    C3 #6      0.266    C4 #7      0.346    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.061    C8 #11     0.489    H11 #12    0.000
 H12 #13    0.000    H13 #14    0.000    H21 #15    0.000    H22 #16    0.000
 H23 #17    0.000    H31 #18    0.000    H32 #19    0.000    H41 #20    0.000
 H42 #21    0.000    H51 #22    0.000    H52 #23    0.000    H61 #24    0.000
 H62 #25    0.000    H71 #26    0.000    H72 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    O1 #2      0.000    N1 #3      1.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H11 #12    0.000
 H12 #13    0.000    H13 #14    0.000    H21 #15    0.000    H22 #16    0.000
 H23 #17    0.000    H31 #18    0.000    H32 #19    0.000    H41 #20    0.000
 H42 #21    0.000    H51 #22    0.000    H52 #23    0.000    H61 #24    0.000
 H62 #25    0.000    H71 #26    0.000    H72 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     24.03593
 
 Bond Stretching          2.46148
 Angle Bending           26.45788
 Out-of-Plane Bending     0.04201
 Stretch-Bend            -4.62298
 Bond Torsion
     Rotatable Bonds      0.11112
     Ring Bonds          -4.74222
     Total Torsion       -4.63110
 Nonbonded
     vdW Repulsion       23.19203
     vdW Attraction     -16.34989
     Net vdW              6.84214
 Electrostatic           -2.51350
 
     RMS gradient =  7.94E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     O1 #2         19    6     0      1.692    1.660    0.032     0.321     4.661
 SI1 #1     C1 #4         19    1     0      1.847    1.830    0.017     0.058     2.866
 SI1 #1     C2 #5         19    1     0      1.847    1.830    0.017     0.058     2.866
 SI1 #1     C3 #6         19    1     0      1.898    1.830    0.068     0.832     2.866
 O1 #2      C8 #11         6    3     0      1.352    1.355   -0.003     0.003     5.801
 N1 #3      C3 #6         54    1     0      1.509    1.461    0.048     0.647     4.267
 N1 #3      C4 #7         54    1     0      1.486    1.461    0.025     0.177     4.267
 N1 #3      C8 #11        54    3     0      1.292    1.280    0.012     0.097    10.333
 C1 #4      H11 #12        1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #4      H12 #13        1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #4      H13 #14        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #5      H21 #15        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #5      H22 #16        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #5      H23 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H31 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #6      H32 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #7      C5 #8          1    1     0      1.523    1.508    0.015     0.067     4.258
 C4 #7      H41 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      H42 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      C6 #9          1    1     0      1.525    1.508    0.017     0.084     4.258
 C5 #8      H51 #22        1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #8      H52 #23        1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #9      C7 #10         1    1     0      1.524    1.508    0.016     0.075     4.258
 C6 #9      H61 #24        1    5     0      1.097    1.093    0.004     0.006     4.766
 C6 #9      H62 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #10     C8 #11         1    3     0      1.486    1.492   -0.006     0.012     4.190
 C7 #10     H71 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #10     H72 #27        1    5     0      1.097    1.093    0.004     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     2.4615


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     C1     6   19    1    0     113.053    113.958     -0.905      0.014      0.777
 O1   SI1 #1     C2     6   19    1    0     113.035    113.958     -0.923      0.015      0.777
 O1   SI1 #1     C3     6   19    1    0      91.619    113.958    -22.339      9.826      0.777
 C1   SI1 #1     C2     1   19    1    0     113.604    113.339      0.265      0.001      0.616
 C1   SI1 #1     C3     1   19    1    0     111.829    113.339     -1.510      0.031      0.616
 C2   SI1 #1     C3     1   19    1    0     111.804    113.339     -1.535      0.032      0.616
 SI1  O1 #2      C8    19    6    3    0     113.650    119.840     -6.190      0.893      1.019
 C3   N1 #3      C4     1   54    1    0     119.166    121.439     -2.273      0.106      0.923
 C3   N1 #3      C8     1   54    3    0     116.231    124.083     -7.852      1.008      0.707
 C4   N1 #3      C8     1   54    3    0     124.563    124.083      0.480      0.004      0.707
 SI1  C1 #4      H11   19    1    5    0     111.141    113.195     -2.054      0.042      0.450
 SI1  C1 #4      H12   19    1    5    0     111.180    113.195     -2.015      0.041      0.450
 SI1  C1 #4      H13   19    1    5    0     111.220    113.195     -1.975      0.039      0.450
 H11  C1 #4      H12    5    1    5    0     107.731    108.836     -1.105      0.014      0.516
 H11  C1 #4      H13    5    1    5    0     107.688    108.836     -1.148      0.015      0.516
 H12  C1 #4      H13    5    1    5    0     107.708    108.836     -1.128      0.014      0.516
 SI1  C2 #5      H21   19    1    5    0     111.219    113.195     -1.976      0.039      0.450
 SI1  C2 #5      H22   19    1    5    0     111.139    113.195     -2.056      0.042      0.450
 SI1  C2 #5      H23   19    1    5    0     111.177    113.195     -2.018      0.041      0.450
 H21  C2 #5      H22    5    1    5    0     107.690    108.836     -1.146      0.015      0.516
 H21  C2 #5      H23    5    1    5    0     107.710    108.836     -1.126      0.014      0.516
 H22  C2 #5      H23    5    1    5    0     107.734    108.836     -1.102      0.014      0.516
 SI1  C3 #6      N1    19    1   54    0     101.440    119.506    -18.066      6.220      0.772
 SI1  C3 #6      H31   19    1    5    0     113.262    113.195      0.067      0.000      0.450
 SI1  C3 #6      H32   19    1    5    0     113.385    113.195      0.190      0.000      0.450
 N1   C3 #6      H31   54    1    5    0     107.930    106.973      0.957      0.017      0.874
 N1   C3 #6      H32   54    1    5    0     107.946    106.973      0.973      0.018      0.874
 H31  C3 #6      H32    5    1    5    0     112.054    108.836      3.218      0.114      0.516
 N1   C4 #7      C5    54    1    1    0     110.779    106.424      4.355      0.473      1.173
 N1   C4 #7      H41   54    1    5    0     108.094    106.973      1.121      0.024      0.874
 N1   C4 #7      H42   54    1    5    0     106.785    106.973     -0.188      0.001      0.874
 C5   C4 #7      H41    1    1    5    0     110.687    110.549      0.138      0.000      0.636
 C5   C4 #7      H42    1    1    5    0     111.299    110.549      0.750      0.008      0.636
 H41  C4 #7      H42    5    1    5    0     109.061    108.836      0.225      0.001      0.516
 C4   C5 #8      C6     1    1    1    0     110.858    109.608      1.250      0.029      0.851
 C4   C5 #8      H51    1    1    5    0     109.592    110.549     -0.957      0.013      0.636
 C4   C5 #8      H52    1    1    5    0     109.892    110.549     -0.657      0.006      0.636
 C6   C5 #8      H51    1    1    5    0     110.140    110.549     -0.409      0.002      0.636
 C6   C5 #8      H52    1    1    5    0     109.378    110.549     -1.171      0.019      0.636
 H51  C5 #8      H52    5    1    5    0     106.898    108.836     -1.938      0.043      0.516
 C5   C6 #9      C7     1    1    1    0     109.874    109.608      0.266      0.001      0.851
 C5   C6 #9      H61    1    1    5    0     109.575    110.549     -0.974      0.013      0.636
 C5   C6 #9      H62    1    1    5    0     110.348    110.549     -0.201      0.001      0.636
 C7   C6 #9      H61    1    1    5    0     109.895    110.549     -0.654      0.006      0.636
 C7   C6 #9      H62    1    1    5    0     109.891    110.549     -0.658      0.006      0.636
 H61  C6 #9      H62    5    1    5    0     107.219    108.836     -1.617      0.030      0.516
 C6   C7 #10     C8     1    1    3    0     112.211    107.517      4.694      0.363      0.777
 C6   C7 #10     H71    1    1    5    0     109.971    110.549     -0.578      0.005      0.636
 C6   C7 #10     H72    1    1    5    0     109.914    110.549     -0.635      0.006      0.636
 C8   C7 #10     H71    3    1    5    0     109.312    108.385      0.927      0.012      0.650
 C8   C7 #10     H72    3    1    5    0     107.596    108.385     -0.789      0.009      0.650
 H71  C7 #10     H72    5    1    5    0     107.707    108.836     -1.129      0.015      0.516
 O1   C8 #11     N1     6    3   54    0     117.055    110.510      6.545      1.340      1.495
 O1   C8 #11     C7     6    3    1    0     119.213    109.716      9.497      1.926      1.043
 N1   C8 #11     C7    54    3    1    0     123.688    111.322     12.366      3.476      1.135

     TOTAL ANGLE STRAIN ENERGY =    26.4579


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     C1     6   19    1    0     113.053     -0.905      0.032     -0.022      0.300
 C1   SI1 #1     O1     1   19    6    0     113.053     -0.905      0.017     -0.012      0.300
 O1   SI1 #1     C2     6   19    1    0     113.035     -0.923      0.032     -0.022      0.300
 C2   SI1 #1     O1     1   19    6    0     113.035     -0.923      0.017     -0.012      0.300
 O1   SI1 #1     C3     6   19    1    0      91.619    -22.339      0.032     -0.537      0.300
 C3   SI1 #1     O1     1   19    6    0      91.619    -22.339      0.068     -1.143      0.300
 C1   SI1 #1     C2     1   19    1    0     113.604      0.265      0.017      0.003      0.300
 C2   SI1 #1     C1     1   19    1    0     113.604      0.265      0.017      0.003      0.300
 C1   SI1 #1     C3     1   19    1    0     111.829     -1.510      0.017     -0.019      0.300
 C3   SI1 #1     C1     1   19    1    0     111.829     -1.510      0.068     -0.077      0.300
 C2   SI1 #1     C3     1   19    1    0     111.804     -1.535      0.017     -0.020      0.300
 C3   SI1 #1     C2     1   19    1    0     111.804     -1.535      0.068     -0.079      0.300
 SI1  O1 #2      C8    19    6    3    0     113.650     -6.190      0.032     -0.248      0.500
 C8   O1 #2      SI1    3    6   19    0     113.650     -6.190     -0.003      0.013      0.300
 C3   N1 #3      C4     1   54    1    0     119.166     -2.273      0.048     -0.082      0.300
 C4   N1 #3      C3     1   54    1    0     119.166     -2.273      0.025     -0.042      0.300
 C3   N1 #3      C8     1   54    3    0     116.231     -7.852      0.048     -0.182      0.192
 C8   N1 #3      C3     3   54    1    0     116.231     -7.852      0.012      0.012     -0.051
 C4   N1 #3      C8     1   54    3    0     124.563      0.480      0.025      0.006      0.192
 C8   N1 #3      C4     3   54    1    0     124.563      0.480      0.012     -0.001     -0.051
 SI1  C1 #4      H11   19    1    5    0     111.141     -2.054      0.017     -0.031      0.350
 H11  C1 #4      SI1    5    1   19    0     111.141     -2.054      0.001      0.000      0.050
 SI1  C1 #4      H12   19    1    5    0     111.180     -2.015      0.017     -0.030      0.350
 H12  C1 #4      SI1    5    1   19    0     111.180     -2.015      0.001      0.000      0.050
 SI1  C1 #4      H13   19    1    5    0     111.220     -1.975      0.017     -0.030      0.350
 H13  C1 #4      SI1    5    1   19    0     111.220     -1.975      0.001      0.000      0.050
 H11  C1 #4      H12    5    1    5    0     107.731     -1.105      0.001      0.000      0.115
 H12  C1 #4      H11    5    1    5    0     107.731     -1.105      0.001      0.000      0.115
 H11  C1 #4      H13    5    1    5    0     107.688     -1.148      0.001      0.000      0.115
 H13  C1 #4      H11    5    1    5    0     107.688     -1.148      0.001      0.000      0.115
 H12  C1 #4      H13    5    1    5    0     107.708     -1.128      0.001      0.000      0.115
 H13  C1 #4      H12    5    1    5    0     107.708     -1.128      0.001      0.000      0.115
 SI1  C2 #5      H21   19    1    5    0     111.219     -1.976      0.017     -0.030      0.350
 H21  C2 #5      SI1    5    1   19    0     111.219     -1.976      0.001      0.000      0.050
 SI1  C2 #5      H22   19    1    5    0     111.139     -2.056      0.017     -0.031      0.350
 H22  C2 #5      SI1    5    1   19    0     111.139     -2.056      0.001      0.000      0.050
 SI1  C2 #5      H23   19    1    5    0     111.177     -2.018      0.017     -0.030      0.350
 H23  C2 #5      SI1    5    1   19    0     111.177     -2.018      0.001      0.000      0.050
 H21  C2 #5      H22    5    1    5    0     107.690     -1.146      0.001      0.000      0.115
 H22  C2 #5      H21    5    1    5    0     107.690     -1.146      0.001      0.000      0.115
 H21  C2 #5      H23    5    1    5    0     107.710     -1.126      0.001      0.000      0.115
 H23  C2 #5      H21    5    1    5    0     107.710     -1.126      0.001      0.000      0.115
 H22  C2 #5      H23    5    1    5    0     107.734     -1.102      0.001      0.000      0.115
 H23  C2 #5      H22    5    1    5    0     107.734     -1.102      0.001      0.000      0.115
 SI1  C3 #6      N1    19    1   54    0     101.440    -18.066      0.068     -1.541      0.500
 N1   C3 #6      SI1   54    1   19    0     101.440    -18.066      0.048     -0.656      0.300
 SI1  C3 #6      H31   19    1    5    0     113.262      0.067      0.068      0.004      0.350
 H31  C3 #6      SI1    5    1   19    0     113.262      0.067      0.000      0.000      0.050
 SI1  C3 #6      H32   19    1    5    0     113.385      0.190      0.068      0.011      0.350
 H32  C3 #6      SI1    5    1   19    0     113.385      0.190      0.000      0.000      0.050
 N1   C3 #6      H31   54    1    5    0     107.930      0.957      0.048      0.040      0.343
 H31  C3 #6      N1     5    1   54    0     107.930      0.957      0.000      0.000      0.016
 N1   C3 #6      H32   54    1    5    0     107.946      0.973      0.048      0.040      0.343
 H32  C3 #6      N1     5    1   54    0     107.946      0.973      0.000      0.000      0.016
 H31  C3 #6      H32    5    1    5    0     112.054      3.218      0.000      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     112.054      3.218      0.000      0.000      0.115
 N1   C4 #7      C5    54    1    1    0     110.779      4.355      0.025      0.081      0.300
 C5   C4 #7      N1     1    1   54    0     110.779      4.355      0.015      0.049      0.300
 N1   C4 #7      H41   54    1    5    0     108.094      1.121      0.025      0.024      0.343
 H41  C4 #7      N1     5    1   54    0     108.094      1.121      0.002      0.000      0.016
 N1   C4 #7      H42   54    1    5    0     106.785     -0.188      0.025     -0.004      0.343
 H42  C4 #7      N1     5    1   54    0     106.785     -0.188      0.002      0.000      0.016
 C5   C4 #7      H41    1    1    5    0     110.687      0.138      0.015      0.001      0.227
 H41  C4 #7      C5     5    1    1    0     110.687      0.138      0.002      0.000      0.070
 C5   C4 #7      H42    1    1    5    0     111.299      0.750      0.015      0.006      0.227
 H42  C4 #7      C5     5    1    1    0     111.299      0.750      0.002      0.000      0.070
 H41  C4 #7      H42    5    1    5    0     109.061      0.225      0.002      0.000      0.115
 H42  C4 #7      H41    5    1    5    0     109.061      0.225      0.002      0.000      0.115
 C4   C5 #8      C6     1    1    1    0     110.858      1.250      0.015      0.010      0.206
 C6   C5 #8      C4     1    1    1    0     110.858      1.250      0.017      0.011      0.206
 C4   C5 #8      H51    1    1    5    0     109.592     -0.957      0.015     -0.008      0.227
 H51  C5 #8      C4     5    1    1    0     109.592     -0.957      0.003      0.000      0.070
 C4   C5 #8      H52    1    1    5    0     109.892     -0.657      0.015     -0.006      0.227
 H52  C5 #8      C4     5    1    1    0     109.892     -0.657      0.005     -0.001      0.070
 C6   C5 #8      H51    1    1    5    0     110.140     -0.409      0.017     -0.004      0.227
 H51  C5 #8      C6     5    1    1    0     110.140     -0.409      0.003      0.000      0.070
 C6   C5 #8      H52    1    1    5    0     109.378     -1.171      0.017     -0.011      0.227
 H52  C5 #8      C6     5    1    1    0     109.378     -1.171      0.005     -0.001      0.070
 H51  C5 #8      H52    5    1    5    0     106.898     -1.938      0.003     -0.002      0.115
 H52  C5 #8      H51    5    1    5    0     106.898     -1.938      0.005     -0.003      0.115
 C5   C6 #9      C7     1    1    1    0     109.874      0.266      0.017      0.002      0.206
 C7   C6 #9      C5     1    1    1    0     109.874      0.266      0.016      0.002      0.206
 C5   C6 #9      H61    1    1    5    0     109.575     -0.974      0.017     -0.009      0.227
 H61  C6 #9      C5     5    1    1    0     109.575     -0.974      0.004     -0.001      0.070
 C5   C6 #9      H62    1    1    5    0     110.348     -0.201      0.017     -0.002      0.227
 H62  C6 #9      C5     5    1    1    0     110.348     -0.201      0.002      0.000      0.070
 C7   C6 #9      H61    1    1    5    0     109.895     -0.654      0.016     -0.006      0.227
 H61  C6 #9      C7     5    1    1    0     109.895     -0.654      0.004      0.000      0.070
 C7   C6 #9      H62    1    1    5    0     109.891     -0.658      0.016     -0.006      0.227
 H62  C6 #9      C7     5    1    1    0     109.891     -0.658      0.002      0.000      0.070
 H61  C6 #9      H62    5    1    5    0     107.219     -1.617      0.004     -0.002      0.115
 H62  C6 #9      H61    5    1    5    0     107.219     -1.617      0.002     -0.001      0.115
 C6   C7 #10     C8     1    1    3    0     112.211      4.694      0.016      0.039      0.211
 C8   C7 #10     C6     3    1    1    0     112.211      4.694     -0.006     -0.007      0.092
 C6   C7 #10     H71    1    1    5    0     109.971     -0.578      0.016     -0.005      0.227
 H71  C7 #10     C6     5    1    1    0     109.971     -0.578      0.002      0.000      0.070
 C6   C7 #10     H72    1    1    5    0     109.914     -0.635      0.016     -0.006      0.227
 H72  C7 #10     C6     5    1    1    0     109.914     -0.635      0.004      0.000      0.070
 C8   C7 #10     H71    3    1    5    0     109.312      0.927     -0.006     -0.002      0.157
 H71  C7 #10     C8     5    1    3    0     109.312      0.927      0.002      0.001      0.115
 C8   C7 #10     H72    3    1    5    0     107.596     -0.789     -0.006      0.002      0.157
 H72  C7 #10     C8     5    1    3    0     107.596     -0.789      0.004     -0.001      0.115
 H71  C7 #10     H72    5    1    5    0     107.707     -1.129      0.002     -0.001      0.115
 H72  C7 #10     H71    5    1    5    0     107.707     -1.129      0.004     -0.001      0.115
 O1   C8 #11     N1     6    3   54    0     117.055      6.545     -0.003     -0.014      0.300
 N1   C8 #11     O1    54    3    6    0     117.055      6.545      0.012      0.057      0.300
 O1   C8 #11     C7     6    3    1    0     119.213      9.497     -0.003     -0.049      0.732
 C7   C8 #11     O1     1    3    6    0     119.213      9.497     -0.006     -0.052      0.338
 N1   C8 #11     C7    54    3    1    0     123.688     12.366      0.012      0.108      0.300
 C7   C8 #11     N1     1    3   54    0     123.688     12.366     -0.006     -0.060      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.6230


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   C4   C8 #11         1 54  1  3        -1.957       0.002      0.020
 C3   N1   C8   C4 #7          1 54  3  1         1.905       0.002      0.020
 C4   N1   C8   C3 #6          1 54  3  1        -2.076       0.002      0.020
 O1   C8   N1   C7 #10         6  3 54  1         2.014       0.012      0.130
 O1   C8   C7   N1 #3          6  3  1 54        -2.055       0.012      0.130
 N1   C8   C7   O1 #2         54  3  1  6         2.156       0.013      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0420


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  O1 #2      C8 #11     N1       19   6   3  54     0      -0.877     0.001   0.000   5.500   0.000
 SI1  O1 #2      C8 #11     C7       19   6   3   1     0    -178.569     0.003   0.000   5.500   0.000
 SI1  C3 #6      N1 #3      C4       19   1  54   1     0    -178.051     0.000   0.000   0.000   0.000
 SI1  C3 #6      N1 #3      C8       19   1  54   3     5      -0.233     0.000   0.000   0.000   0.000
 O1   SI1 #1     C1 #4      H11       6  19   1   5     0      69.384     0.010   0.000   0.000   0.176
 O1   SI1 #1     C1 #4      H12       6  19   1   5     0    -170.615     0.010   0.000   0.000   0.176
 O1   SI1 #1     C1 #4      H13       6  19   1   5     0     -50.589     0.010   0.000   0.000   0.176
 O1   SI1 #1     C2 #5      H21       6  19   1   5     0      50.585     0.010   0.000   0.000   0.176
 O1   SI1 #1     C2 #5      H22       6  19   1   5     0     -69.388     0.010   0.000   0.000   0.176
 O1   SI1 #1     C2 #5      H23       6  19   1   5     0     170.610     0.010   0.000   0.000   0.176
 O1   SI1 #1     C3 #6      N1        6  19   1  54     5      -0.198     0.179   0.000   0.000   0.179
 O1   SI1 #1     C3 #6      H31       6  19   1   5     0     115.198     0.173   0.000   0.000   0.176
 O1   SI1 #1     C3 #6      H32       6  19   1   5     0    -115.667     0.174   0.000   0.000   0.176
 O1   C8 #11     N1 #3      C3        6   3  54   1     5       0.713     0.002   0.000  12.000   0.000
 O1   C8 #11     N1 #3      C4        6   3  54   1     0     178.399     0.006   0.000   8.000   0.000
 O1   C8 #11     C7 #10     C6        6   3   1   1     0    -165.456     0.005  -0.117  -0.333   0.202
 O1   C8 #11     C7 #10     H71       6   3   1   5     0     -43.179    -0.232   0.000  -0.624   0.330
 O1   C8 #11     C7 #10     H72       6   3   1   5     0      73.515    -0.534   0.000  -0.624   0.330
 N1   C3 #6      SI1 #1     C1       54   1  19   1     0    -115.877     0.148   0.000   0.000   0.150
 N1   C3 #6      SI1 #1     C2       54   1  19   1     0     115.454     0.148   0.000   0.000   0.150
 N1   C4 #7      C5 #8      C6       54   1   1   1     0     -46.592     0.035   0.000   0.000   0.300
 N1   C4 #7      C5 #8      H51      54   1   1   5     0    -168.376     0.027   0.000   0.000   0.300
 N1   C4 #7      C5 #8      H52      54   1   1   5     0      74.436     0.041   0.000   0.000   0.300
 N1   C8 #11     C7 #10     C6       54   3   1   1     0      17.014     0.279   0.000   0.400   0.300
 N1   C8 #11     C7 #10     H71      54   3   1   5     0     139.291     0.400   0.000   0.400   0.300
 N1   C8 #11     C7 #10     H72      54   3   1   5     0    -104.014     0.627   0.000   0.400   0.300
 C1   SI1 #1     O1 #2      C8        1  19   6   3     0     115.183     0.148   0.000   0.000   0.150
 C1   SI1 #1     C2 #5      H21       1  19   1   5     0    -178.861     0.000   0.000   0.000   0.150
 C1   SI1 #1     C2 #5      H22       1  19   1   5     0      61.165     0.000   0.000   0.000   0.150
 C1   SI1 #1     C2 #5      H23       1  19   1   5     0     -58.836     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H31       1  19   1   5     0      -0.480     0.150   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H32       1  19   1   5     0     128.655     0.142   0.000   0.000   0.150
 C2   SI1 #1     O1 #2      C8        1  19   6   3     0    -113.988     0.146   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H11       1  19   1   5     0     -61.161     0.000   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H12       1  19   1   5     0      58.841     0.000   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H13       1  19   1   5     0     178.866     0.000   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H31       1  19   1   5     0    -129.150     0.142   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H32       1  19   1   5     0      -0.014     0.150   0.000   0.000   0.150
 C3   SI1 #1     O1 #2      C8        1  19   6   3     5       0.582     0.165   0.000   0.000   0.165
 C3   SI1 #1     C1 #4      H11       1  19   1   5     0     171.128     0.008   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H12       1  19   1   5     0     -68.871     0.008   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H13       1  19   1   5     0      51.154     0.008   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H21       1  19   1   5     0     -51.136     0.008   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H22       1  19   1   5     0    -171.110     0.008   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H23       1  19   1   5     0      68.889     0.008   0.000   0.000   0.150
 C3   N1 #3      C4 #7      C5        1  54   1   1     0    -163.427     0.000   0.000   0.000   0.000
 C3   N1 #3      C4 #7      H41       1  54   1   5     0     -41.996     0.000   0.000   0.000   0.000
 C3   N1 #3      C4 #7      H42       1  54   1   5     0      75.224     0.000   0.000   0.000   0.000
 C3   N1 #3      C8 #11     C7        1  54   3   1     0     178.292     0.007   0.000   8.000   0.000
 C4   N1 #3      C3 #6      H31       1  54   1   5     0      62.675     0.000   0.000   0.000   0.000
 C4   N1 #3      C3 #6      H32       1  54   1   5     0     -58.632     0.000   0.000   0.000   0.000
 C4   N1 #3      C8 #11     C7        1  54   3   1     0      -4.022     0.039   0.000   8.000   0.000
 C4   C5 #8      C6 #9      C7        1   1   1   1     0      60.594     0.594   0.103   0.681   0.332
 C4   C5 #8      C6 #9      H61       1   1   1   5     0     -60.242     0.003   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H62       1   1   1   5     0    -178.079     0.000   0.639  -0.630   0.264
 C5   C4 #7      N1 #3      C8        1   1  54   3     0      18.950     0.000   0.000   0.000   0.000
 C5   C6 #9      C7 #10     C8        1   1   1   3     0     -44.285     0.003   0.066  -0.156   0.143
 C5   C6 #9      C7 #10     H71       1   1   1   5     0    -166.187     0.006   0.639  -0.630   0.264
 C5   C6 #9      C7 #10     H72       1   1   1   5     0      75.399    -0.149   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      H41       1   1   1   5     0    -166.483     0.006   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      H42       1   1   1   5     0      72.058    -0.127   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H51       1   1   1   5     0    -177.943     0.000   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H52       1   1   1   5     0     -60.737    -0.004   0.639  -0.630   0.264
 C8   N1 #3      C3 #6      H31       3  54   1   5     0    -119.507    -0.315   0.000   0.000  -0.315
 C8   N1 #3      C3 #6      H32       3  54   1   5     0     119.186    -0.315   0.000   0.000  -0.315
 C8   N1 #3      C4 #7      H41       3  54   1   5     0     140.381    -0.234   0.000   0.000  -0.315
 C8   N1 #3      C4 #7      H42       3  54   1   5     0    -102.399    -0.253   0.000   0.000  -0.315
 C8   C7 #10     C6 #9      H61       3   1   1   5     0      76.357    -0.103  -0.256   0.058   0.000
 C8   C7 #10     C6 #9      H62       3   1   1   5     0    -165.885     0.000  -0.256   0.058   0.000
 H41  C4 #7      C5 #8      H51       5   1   1   5     0      71.733    -1.035   0.284  -1.386   0.314
 H41  C4 #7      C5 #8      H52       5   1   1   5     0     -45.455    -0.419   0.284  -1.386   0.314
 H42  C4 #7      C5 #8      H51       5   1   1   5     0     -49.726    -0.551   0.284  -1.386   0.314
 H42  C4 #7      C5 #8      H52       5   1   1   5     0    -166.914    -0.032   0.284  -1.386   0.314
 H51  C5 #8      C6 #9      H61       5   1   1   5     0      61.221    -0.854   0.284  -1.386   0.314
 H51  C5 #8      C6 #9      H62       5   1   1   5     0     -56.616    -0.744   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H61       5   1   1   5     0     178.427     0.000   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H62       5   1   1   5     0      60.589    -0.840   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H71       5   1   1   5     0     -45.544    -0.422   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H72       5   1   1   5     0    -163.958    -0.048   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H71       5   1   1   5     0      72.213    -1.040   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H72       5   1   1   5     0     -46.201    -0.443   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.6311


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     4.440     6.842    23.192   -16.350    -2.513     0.111

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      N1 #3       3.957   -0.068    0.094   -0.161    0.461  4.053  0.069 
 C2 #5      N1 #3       3.953   -0.068    0.095   -0.163    0.462  4.053  0.069 
 C4 #7      SI1 #1      4.096   -0.052    0.338   -0.389   11.204  4.490  0.107 
 C4 #7      O1 #2       3.668   -0.066    0.097   -0.163  -10.374  3.771  0.068 
 C5 #8      SI1 #1      5.052   -0.076    0.023   -0.099    0.000  4.490  0.107 
 C5 #8      O1 #2       4.154   -0.053    0.019   -0.072    0.000  3.771  0.068 
 C5 #8      C3 #6       3.871   -0.067    0.084   -0.152    0.000  3.938  0.068 
 C6 #9      SI1 #1      5.023   -0.078    0.025   -0.102    0.000  4.490  0.107 
 C6 #9      O1 #2       3.743   -0.068    0.075   -0.142    0.000  3.771  0.068 
 C6 #9      N1 #3       2.822    2.585    4.014   -1.429    0.000  4.053  0.069 
 C6 #9      C3 #6       4.323   -0.053    0.020   -0.073    0.000  3.938  0.068 
 C7 #10     SI1 #1      3.962    0.021    0.505   -0.483    2.041  4.490  0.107 
 C7 #10     C3 #6       3.801   -0.065    0.106   -0.171    1.048  3.938  0.068 
 C7 #10     C4 #7       2.960    1.027    1.888   -0.861    1.747  3.938  0.068 
 C8 #11     C1 #4       3.868   -0.067    0.092   -0.158   -2.502  3.961  0.068 
 C8 #11     C2 #5       3.857   -0.066    0.095   -0.161   -2.509  3.961  0.068 
 C8 #11     C5 #8       2.811    2.057    3.299   -1.241    0.000  3.961  0.068 
 H11 #12    O1 #2       3.283   -0.035    0.041   -0.077    0.000  3.325  0.035 
 H11 #12    C2 #5       3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H12 #13    C2 #5       3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H12 #13    C3 #6       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H13 #14    O1 #2       3.145   -0.030    0.071   -0.102    0.000  3.325  0.035 
 H13 #14    N1 #3       3.876   -0.025    0.018   -0.043    0.000  3.763  0.026 
 H13 #14    C3 #6       3.254   -0.009    0.099   -0.108    0.000  3.599  0.028 
 H13 #14    C8 #11      3.813   -0.025    0.015   -0.040    0.000  3.633  0.027 
 H21 #15    O1 #2       3.145   -0.030    0.071   -0.102    0.000  3.325  0.035 
 H21 #15    N1 #3       3.869   -0.025    0.018   -0.043    0.000  3.763  0.026 
 H21 #15    C3 #6       3.253   -0.009    0.099   -0.109    0.000  3.599  0.028 
 H21 #15    C8 #11      3.796   -0.026    0.016   -0.041    0.000  3.633  0.027 
 H22 #16    O1 #2       3.283   -0.035    0.041   -0.077    0.000  3.325  0.035 
 H22 #16    C1 #4       3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H23 #17    C1 #4       3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H23 #17    C3 #6       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H31 #18    O1 #2       3.311   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H31 #18    C1 #4       3.099    0.028    0.177   -0.149    0.000  3.599  0.028 
 H31 #18    C4 #7       2.851    0.197    0.451   -0.255    0.000  3.599  0.028 
 H31 #18    C8 #11      3.074    0.049    0.212   -0.163    0.000  3.633  0.027 
 H31 #18    H13 #14     2.992   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H32 #19    O1 #2       3.316   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H32 #19    C2 #5       3.101    0.027    0.176   -0.148    0.000  3.599  0.028 
 H32 #19    C4 #7       2.822    0.232    0.504   -0.272    0.000  3.599  0.028 
 H32 #19    C8 #11      3.072    0.050    0.213   -0.163    0.000  3.633  0.027 
 H32 #19    H21 #15     2.996   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H41 #20    SI1 #1      4.434   -0.032    0.022   -0.054    0.000  4.290  0.033 
 H41 #20    C3 #6       2.709    0.416    0.769   -0.353    0.000  3.599  0.028 
 H41 #20    C6 #9       3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H41 #20    C7 #10      3.859   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H41 #20    C8 #11      3.235   -0.001    0.116   -0.117    0.000  3.633  0.027 
 H41 #20    H31 #18     2.555    0.022    0.137   -0.115    0.000  2.970  0.022 
 H41 #20    H32 #19     2.966   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H42 #21    SI1 #1      4.472   -0.031    0.020   -0.051    0.000  4.290  0.033 
 H42 #21    C3 #6       2.927    0.123    0.338   -0.215    0.000  3.599  0.028 
 H42 #21    C6 #9       2.871    0.175    0.418   -0.243    0.000  3.599  0.028 
 H42 #21    C7 #10      3.506   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H42 #21    C8 #11      3.022    0.076    0.257   -0.182    0.000  3.633  0.027 
 H42 #21    H32 #19     2.751   -0.015    0.056   -0.071    0.000  2.970  0.022 
 H51 #22    N1 #3       3.413   -0.010    0.088   -0.098    0.000  3.763  0.026 
 H51 #22    C7 #10      3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H51 #22    C8 #11      3.858   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H51 #22    H41 #20     2.576    0.016    0.125   -0.109    0.000  2.970  0.022 
 H51 #22    H42 #21     2.446    0.074    0.227   -0.152    0.000  2.970  0.022 
 H52 #23    N1 #3       2.846    0.362    0.679   -0.317    0.000  3.763  0.026 
 H52 #23    C7 #10      2.733    0.370    0.704   -0.334    0.000  3.599  0.028 
 H52 #23    C8 #11      3.078    0.047    0.209   -0.161    0.000  3.633  0.027 
 H52 #23    H41 #20     2.417    0.094    0.258   -0.164    0.000  2.970  0.022 
 H52 #23    H42 #21     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H61 #24    N1 #3       3.109    0.083    0.263   -0.180    0.000  3.763  0.026 
 H61 #24    C4 #7       2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H61 #24    C8 #11      2.887    0.183    0.428   -0.244    0.000  3.633  0.027 
 H61 #24    H42 #21     2.676   -0.006    0.079   -0.085    0.000  2.970  0.022 
 H61 #24    H51 #22     2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H61 #24    H52 #23     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H62 #25    N1 #3       3.860   -0.025    0.019   -0.044    0.000  3.763  0.026 
 H62 #25    C4 #7       3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H62 #25    C8 #11      3.427   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H62 #25    H51 #22     2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H62 #25    H52 #23     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H71 #26    SI1 #1      4.265   -0.033    0.036   -0.069    0.000  4.290  0.033 
 H71 #26    O1 #2       2.640    0.238    0.553   -0.315    0.000  3.325  0.035 
 H71 #26    N1 #3       3.238    0.027    0.165   -0.138    0.000  3.763  0.026 
 H71 #26    C4 #7       3.858   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H71 #26    C5 #8       3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H71 #26    H61 #24     2.407    0.101    0.270   -0.169    0.000  2.970  0.022 
 H71 #26    H62 #25     2.575    0.016    0.126   -0.109    0.000  2.970  0.022 
 H72 #27    SI1 #1      4.331   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H72 #27    O1 #2       2.814    0.062    0.271   -0.209    0.000  3.325  0.035 
 H72 #27    N1 #3       3.035    0.134    0.344   -0.210    0.000  3.763  0.026 
 H72 #27    C4 #7       3.532   -0.028    0.036   -0.063    0.000  3.599  0.028 
 H72 #27    C5 #8       2.865    0.181    0.428   -0.247    0.000  3.599  0.028 
 H72 #27    H52 #23     2.668   -0.005    0.082   -0.087    0.000  2.970  0.022 
 H72 #27    H61 #24     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H72 #27    H62 #25     2.410    0.099    0.267   -0.168    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOGVIG01

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           9
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    N2 #2        40    C1 #3         3    N3 #4         9
 C2 #5        63    N4 #6        66    C3 #7        64    C4 #8        63
 S1 #9        44    C5 #10        1    S2 #11       15    C6 #12        1
 C7 #13        1    C8 #14        3    N5 #15        9    S3 #16       18
 O1 #17       32    O2 #18       32    N6 #19       43    N7 #20       40
 H1 #21       28    H2 #22       28    H3 #23       28    H4 #24       28
 H5 #25        5    H6 #26        5    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32      28
 H13 #33      28    H14 #34      28    H15 #35      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=N   N2 #2       NC=N   C1 #3       CGD    N3 #4       N=C 
 C2 #5       C5A    N4 #6       N5B    C3 #7       C5B    C4 #8       C5A 
 S1 #9       STHI   C5 #10      CR     S2 #11      S      C6 #12      CR  
 C7 #13      CR     C8 #14      C=N    N5 #15      N=C    S3 #16      SO2N
 O1 #17      O2S    O2 #18      O2S    N6 #19      NSO2   N7 #20      NC=N
 H1 #21      HNCN   H2 #22      HNCN   H3 #23      HNCN   H4 #24      HNCN
 H5 #25      HC     H6 #26      HC     H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HNSO
 H13 #33     HNSO   H14 #34     HNCN   H15 #35     HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.850    N2 #2     -0.850    C1 #3      0.550    N3 #4     -0.576
 C2 #5      0.504    N4 #6     -0.565    C3 #7      0.046    C4 #8     -0.110
 S1 #9     -0.080    C5 #10     0.411    S2 #11    -0.460    C6 #12     0.230
 C7 #13     0.061    C8 #14     0.439    N5 #15    -0.638    S3 #16     1.626
 O1 #17    -0.650    O2 #18    -0.650    N6 #19    -0.978    N7 #20    -0.850
 H1 #21     0.400    H2 #22     0.400    H3 #23     0.400    H4 #24     0.400
 H5 #25     0.150    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.420
 H13 #33    0.420    H14 #34    0.400    H15 #35    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    N3 #4      0.000
 C2 #5      0.000    N4 #6      0.000    C3 #7      0.000    C4 #8      0.000
 S1 #9      0.000    C5 #10     0.000    S2 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    N5 #15     0.000    S3 #16     0.000
 O1 #17     0.000    O2 #18     0.000    N6 #19     0.000    N7 #20     0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -287.57893
 
 Bond Stretching          2.02233
 Angle Bending           17.60462
 Out-of-Plane Bending    -2.97616
 Stretch-Bend             0.89241
 Bond Torsion
     Rotatable Bonds     18.81892
     Ring Bonds           0.01147
     Total Torsion       18.83039
 Nonbonded
     vdW Repulsion       45.52694
     vdW Attraction     -30.90424
     Net vdW             14.62271
 Electrostatic         -338.57524
 
     RMS gradient =  3.84E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3         40    3     0      1.356    1.370   -0.014     0.088     6.110
 N1 #1      H1 #21        40   28     0      1.015    1.018   -0.003     0.004     6.576
 N1 #1      H2 #22        40   28     0      1.013    1.018   -0.005     0.012     6.576
 N2 #2      C1 #3         40    3     0      1.357    1.370   -0.013     0.076     6.110
 N2 #2      H3 #23        40   28     0      1.024    1.018    0.006     0.019     6.576
 N2 #2      H4 #24        40   28     0      1.013    1.018   -0.005     0.014     6.576
 C1 #3      N3 #4          3    9     0      1.289    1.290   -0.001     0.001    10.077
 N3 #4      C2 #5          9   63     1      1.358    1.345    0.013     0.082     6.824
 C2 #5      N4 #6         63   66     0      1.322    1.313    0.009     0.043     8.326
 C2 #5      S1 #9         63   44     0      1.730    1.717    0.013     0.044     3.589
 N4 #6      C3 #7         66   64     0      1.389    1.369    0.020     0.124     4.456
 C3 #7      C4 #8         64   63     0      1.381    1.377    0.004     0.008     7.118
 C3 #7      C5 #10        64    1     0      1.495    1.469    0.026     0.205     4.518
 C4 #8      S1 #9         63   44     0      1.709    1.717   -0.008     0.015     3.589
 C4 #8      H5 #25        63    5     0      1.081    1.080    0.001     0.001     5.531
 C5 #10     S2 #11         1   15     0      1.829    1.805    0.024     0.114     2.893
 C5 #10     H6 #26         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #10     H7 #27         1    5     0      1.096    1.093    0.003     0.002     4.766
 S2 #11     C6 #12        15    1     0      1.829    1.805    0.024     0.117     2.893
 C6 #12     C7 #13         1    1     0      1.525    1.508    0.017     0.088     4.258
 C6 #12     H8 #28         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #12     H9 #29         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     C8 #14         1    3     0      1.525    1.492    0.033     0.304     4.190
 C7 #13     H10 #30        1    5     0      1.097    1.093    0.004     0.007     4.766
 C7 #13     H11 #31        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #14     N5 #15         3    9     0      1.289    1.290   -0.001     0.001    10.077
 C8 #14     N7 #20         3   40     0      1.371    1.370    0.001     0.000     6.110
 N5 #15     S3 #16         9   18     0      1.603    1.626   -0.023     0.173     4.465
 S3 #16     O1 #17        18   32     0      1.446    1.450   -0.004     0.015    10.748
 S3 #16     O2 #18        18   32     0      1.448    1.450   -0.002     0.002    10.748
 S3 #16     N6 #19        18   43     0      1.672    1.710   -0.038     0.376     3.301
 N6 #19     H12 #32       43   28     0      1.019    1.028   -0.009     0.037     6.265
 N6 #19     H13 #33       43   28     0      1.020    1.028   -0.008     0.030     6.265
 N7 #20     H14 #34       40   28     0      1.023    1.018    0.005     0.013     6.576
 N7 #20     H15 #35       40   28     0      1.016    1.018   -0.002     0.002     6.576

      TOTAL BOND STRAIN ENERGY =     2.0223


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     3   40   28    0     110.659    114.808     -4.149      0.272      0.700
 C1   N1 #1      H2     3   40   28    0     111.843    114.808     -2.965      0.138      0.700
 H1   N1 #1      H2    28   40   28    0     111.088    109.160      1.928      0.045      0.560
 C1   N2 #2      H3     3   40   28    0     110.638    114.808     -4.170      0.275      0.700
 C1   N2 #2      H4     3   40   28    0     112.105    114.808     -2.703      0.114      0.700
 H3   N2 #2      H4    28   40   28    0     109.739    109.160      0.579      0.004      0.560
 N1   C1 #3      N2    40    3   40    0     109.097    117.002     -7.905      1.657      1.146
 N1   C1 #3      N3    40    3    9    0     120.327    128.078     -7.751      1.172      0.844
 N2   C1 #3      N3    40    3    9    0     130.570    128.078      2.492      0.113      0.844
 C1   N3 #4      C2     3    9   63    1     118.623    109.989      8.634      1.915      1.247
 N3   C2 #5      N4     9   63   66    1     128.445    133.020     -4.575      0.432      0.912
 N3   C2 #5      S1     9   63   44    1     117.757    124.598     -6.841      1.035      0.963
 N4   C2 #5      S1    66   63   44    0     113.792    114.516     -0.724      0.010      0.854
 C2   N4 #6      C3    63   66   64    0     111.357    103.779      7.578      1.438      1.206
 N4   C3 #7      C4    66   64   63    0     114.300    111.621      2.679      0.160      1.038
 N4   C3 #7      C5    66   64    1    0     119.407    120.685     -1.278      0.034      0.952
 C4   C3 #7      C5    63   64    1    0     126.285    128.041     -1.756      0.053      0.776
 C3   C4 #8      S1    64   63   44    0     110.236    108.480      1.756      0.057      0.853
 C3   C4 #8      H5    64   63    5    0     128.721    131.721     -3.000      0.116      0.577
 S1   C4 #8      H5    44   63    5    0     121.041    126.141     -5.100      0.232      0.393
 C2   S1 #9      C4    63   44   63    0      90.307     88.495      1.812      0.139      1.962
 C3   C5 #10     S2    64    1   15    0     113.256    110.703      2.553      0.149      1.059
 C3   C5 #10     H6    64    1    5    0     111.349    110.457      0.892      0.011      0.622
 C3   C5 #10     H7    64    1    5    0     108.537    110.457     -1.920      0.051      0.622
 S2   C5 #10     H6    15    1    5    0     109.442    109.609     -0.167      0.000      0.576
 S2   C5 #10     H7    15    1    5    0     107.246    109.609     -2.363      0.072      0.576
 H6   C5 #10     H7     5    1    5    0     106.715    108.836     -2.121      0.052      0.516
 C5   S2 #11     C6     1   15    1    0     100.627     97.335      3.292      0.384      1.654
 S2   C6 #12     C7    15    1    1    0     112.481    107.397      5.084      0.406      0.743
 S2   C6 #12     H8    15    1    5    0     106.483    109.609     -3.126      0.126      0.576
 S2   C6 #12     H9    15    1    5    0     111.172    109.609      1.563      0.031      0.576
 C7   C6 #12     H8     1    1    5    0     108.408    110.549     -2.141      0.065      0.636
 C7   C6 #12     H9     1    1    5    0     111.301    110.549      0.752      0.008      0.636
 H8   C6 #12     H9     5    1    5    0     106.666    108.836     -2.170      0.054      0.516
 C6   C7 #13     C8     1    1    3    0     112.619    107.517      5.102      0.428      0.777
 C6   C7 #13     H10    1    1    5    0     108.878    110.549     -1.671      0.039      0.636
 C6   C7 #13     H11    1    1    5    0     110.920    110.549      0.371      0.002      0.636
 C8   C7 #13     H10    3    1    5    0     107.212    108.385     -1.173      0.020      0.650
 C8   C7 #13     H11    3    1    5    0     110.305    108.385      1.920      0.052      0.650
 H10  C7 #13     H11    5    1    5    0     106.648    108.836     -2.188      0.055      0.516
 C7   C8 #14     N5     1    3    9    0     115.752    119.788     -4.036      0.359      0.978
 C7   C8 #14     N7     1    3   40    0     115.809    118.457     -2.648      0.153      0.979
 N5   C8 #14     N7     9    3   40    0     128.438    128.078      0.360      0.002      0.844
 C8   N5 #15     S3     3    9   18    0     123.809    114.743      9.066      2.034      1.205
 N5   S3 #16     O1     9   18   32    0     108.246    109.945     -1.699      0.101      1.583
 N5   S3 #16     O2     9   18   32    0     111.254    109.945      1.309      0.059      1.583
 N5   S3 #16     N6     9   18   43    0     107.474    109.227     -1.753      0.090      1.323
 O1   S3 #16     O2    32   18   32    0     119.713    120.924     -1.211      0.051      1.569
 O1   S3 #16     N6    32   18   43    0     104.142    108.548     -4.406      0.688      1.569
 O2   S3 #16     N6    32   18   43    0     105.125    108.548     -3.423      0.413      1.569
 S3   N6 #19     H12   18   43   28    0     108.994    116.881     -7.887      0.904      0.628
 S3   N6 #19     H13   18   43   28    0     108.396    116.881     -8.485      1.050      0.628
 H12  N6 #19     H13   28   43   28    0     112.306    112.596     -0.290      0.001      0.477
 C8   N7 #20     H14    3   40   28    0     115.930    114.808      1.122      0.019      0.700
 C8   N7 #20     H15    3   40   28    0     117.478    114.808      2.670      0.107      0.700
 H14  N7 #20     H15   28   40   28    0     112.814    109.160      3.654      0.160      0.560

     TOTAL ANGLE STRAIN ENERGY =    17.6046


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     3   40   28    0     110.659     -4.149     -0.014      0.033      0.228
 H1   N1 #1      C1    28   40    3    0     110.659     -4.149     -0.003      0.003      0.104
 C1   N1 #1      H2     3   40   28    0     111.843     -2.965     -0.014      0.024      0.228
 H2   N1 #1      C1    28   40    3    0     111.843     -2.965     -0.005      0.004      0.104
 H1   N1 #1      H2    28   40   28    0     111.088      1.928     -0.003     -0.001      0.094
 H2   N1 #1      H1    28   40   28    0     111.088      1.928     -0.005     -0.002      0.094
 C1   N2 #2      H3     3   40   28    0     110.638     -4.170     -0.013      0.031      0.228
 H3   N2 #2      C1    28   40    3    0     110.638     -4.170      0.006     -0.007      0.104
 C1   N2 #2      H4     3   40   28    0     112.105     -2.703     -0.013      0.020      0.228
 H4   N2 #2      C1    28   40    3    0     112.105     -2.703     -0.005      0.004      0.104
 H3   N2 #2      H4    28   40   28    0     109.739      0.579      0.006      0.001      0.094
 H4   N2 #2      H3    28   40   28    0     109.739      0.579     -0.005     -0.001      0.094
 N1   C1 #3      N2    40    3   40    0     109.097     -7.905     -0.014      0.133      0.482
 N2   C1 #3      N1    40    3   40    0     109.097     -7.905     -0.013      0.124      0.482
 N1   C1 #3      N3    40    3    9    0     120.327     -7.751     -0.014      0.070      0.260
 N3   C1 #3      N1     9    3   40    0     120.327     -7.751     -0.001      0.016      0.680
 N2   C1 #3      N3    40    3    9    0     130.570      2.492     -0.013     -0.021      0.260
 N3   C1 #3      N2     9    3   40    0     130.570      2.492     -0.001     -0.005      0.680
 C1   N3 #4      C2     3    9   63    2     118.623      8.634     -0.001     -0.008      0.300
 C2   N3 #4      C1    63    9    3    2     118.623      8.634      0.013      0.085      0.300
 N3   C2 #5      N4     9   63   66    1     128.445     -4.575      0.013     -0.045      0.300
 N4   C2 #5      N3    66   63    9    1     128.445     -4.575      0.009     -0.030      0.300
 N3   C2 #5      S1     9   63   44    1     117.757     -6.841      0.013     -0.067      0.300
 S1   C2 #5      N3    44   63    9    1     117.757     -6.841      0.013     -0.114      0.500
 N4   C2 #5      S1    66   63   44    0     113.792     -0.724      0.009     -0.006      0.365
 S1   C2 #5      N4    44   63   66    0     113.792     -0.724      0.013     -0.013      0.542
 C2   N4 #6      C3    63   66   64    0     111.357      7.578      0.009      0.035      0.213
 C3   N4 #6      C2    64   66   63    0     111.357      7.578      0.020     -0.066     -0.173
 N4   C3 #7      C4    66   64   63    0     114.300      2.679      0.020      0.011      0.078
 C4   C3 #7      N4    63   64   66    0     114.300      2.679      0.004      0.004      0.171
 N4   C3 #7      C5    66   64    1    0     119.407     -1.278      0.020     -0.019      0.300
 C5   C3 #7      N4     1   64   66    0     119.407     -1.278      0.026     -0.025      0.300
 C4   C3 #7      C5    63   64    1    0     126.285     -1.756      0.004     -0.005      0.300
 C5   C3 #7      C4     1   64   63    0     126.285     -1.756      0.026     -0.034      0.300
 C3   C4 #8      S1    64   63   44    0     110.236      1.756      0.004      0.007      0.426
 S1   C4 #8      C3    44   63   64    0     110.236      1.756     -0.008     -0.019      0.581
 C3   C4 #8      H5    64   63    5    0     128.721     -3.000      0.004     -0.011      0.370
 H5   C4 #8      C3     5   63   64    0     128.721     -3.000      0.001     -0.001      0.055
 S1   C4 #8      H5    44   63    5    0     121.041     -5.100     -0.008      0.043      0.446
 H5   C4 #8      S1     5   63   44    0     121.041     -5.100      0.001      0.000     -0.015
 C2   S1 #9      C4    63   44   63    0      90.307      1.812      0.013      0.036      0.591
 C4   S1 #9      C2    63   44   63    0      90.307      1.812     -0.008     -0.020      0.591
 C3   C5 #10     S2    64    1   15    0     113.256      2.553      0.026      0.050      0.300
 S2   C5 #10     C3    15    1   64    0     113.256      2.553      0.024      0.077      0.500
 C3   C5 #10     H6    64    1    5    0     111.349      0.892      0.026      0.017      0.300
 H6   C5 #10     C3     5    1   64    0     111.349      0.892      0.000      0.000      0.100
 C3   C5 #10     H7    64    1    5    0     108.537     -1.920      0.026     -0.037      0.300
 H7   C5 #10     C3     5    1   64    0     108.537     -1.920      0.003     -0.001      0.100
 S2   C5 #10     H6    15    1    5    0     109.442     -0.167      0.024     -0.003      0.255
 H6   C5 #10     S2     5    1   15    0     109.442     -0.167      0.000      0.000      0.018
 S2   C5 #10     H7    15    1    5    0     107.246     -2.363      0.024     -0.036      0.255
 H7   C5 #10     S2     5    1   15    0     107.246     -2.363      0.003      0.000      0.018
 H6   C5 #10     H7     5    1    5    0     106.715     -2.121      0.000      0.000      0.115
 H7   C5 #10     H6     5    1    5    0     106.715     -2.121      0.003     -0.002      0.115
 C5   S2 #11     C6     1   15    1    0     100.627      3.292      0.024      0.025      0.125
 C6   S2 #11     C5     1   15    1    0     100.627      3.292      0.024      0.025      0.125
 S2   C6 #12     C7    15    1    1    0     112.481      5.084      0.024      0.067      0.217
 C7   C6 #12     S2     1    1   15    0     112.481      5.084      0.017      0.031      0.139
 S2   C6 #12     H8    15    1    5    0     106.483     -3.126      0.024     -0.049      0.255
 H8   C6 #12     S2     5    1   15    0     106.483     -3.126      0.002      0.000      0.018
 S2   C6 #12     H9    15    1    5    0     111.172      1.563      0.024      0.024      0.255
 H9   C6 #12     S2     5    1   15    0     111.172      1.563      0.000      0.000      0.018
 C7   C6 #12     H8     1    1    5    0     108.408     -2.141      0.017     -0.021      0.227
 H8   C6 #12     C7     5    1    1    0     108.408     -2.141      0.002     -0.001      0.070
 C7   C6 #12     H9     1    1    5    0     111.301      0.752      0.017      0.007      0.227
 H9   C6 #12     C7     5    1    1    0     111.301      0.752      0.000      0.000      0.070
 H8   C6 #12     H9     5    1    5    0     106.666     -2.170      0.002     -0.002      0.115
 H9   C6 #12     H8     5    1    5    0     106.666     -2.170      0.000      0.000      0.115
 C6   C7 #13     C8     1    1    3    0     112.619      5.102      0.017      0.047      0.211
 C8   C7 #13     C6     3    1    1    0     112.619      5.102      0.033      0.039      0.092
 C6   C7 #13     H10    1    1    5    0     108.878     -1.671      0.017     -0.016      0.227
 H10  C7 #13     C6     5    1    1    0     108.878     -1.671      0.004     -0.001      0.070
 C6   C7 #13     H11    1    1    5    0     110.920      0.371      0.017      0.004      0.227
 H11  C7 #13     C6     5    1    1    0     110.920      0.371      0.003      0.000      0.070
 C8   C7 #13     H10    3    1    5    0     107.212     -1.173      0.033     -0.015      0.157
 H10  C7 #13     C8     5    1    3    0     107.212     -1.173      0.004     -0.001      0.115
 C8   C7 #13     H11    3    1    5    0     110.305      1.920      0.033      0.025      0.157
 H11  C7 #13     C8     5    1    3    0     110.305      1.920      0.003      0.002      0.115
 H10  C7 #13     H11    5    1    5    0     106.648     -2.188      0.004     -0.003      0.115
 H11  C7 #13     H10    5    1    5    0     106.648     -2.188      0.003     -0.002      0.115
 C7   C8 #14     N5     1    3    9    0     115.752     -4.036      0.033     -0.100      0.300
 N5   C8 #14     C7     9    3    1    0     115.752     -4.036     -0.001      0.003      0.300
 C7   C8 #14     N7     1    3   40    0     115.809     -2.648      0.033     -0.065      0.300
 N7   C8 #14     C7    40    3    1    0     115.809     -2.648      0.001     -0.002      0.300
 N5   C8 #14     N7     9    3   40    0     128.438      0.360     -0.001     -0.001      0.680
 N7   C8 #14     N5    40    3    9    0     128.438      0.360      0.001      0.000      0.260
 C8   N5 #15     S3     3    9   18    0     123.809      9.066     -0.001     -0.006      0.300
 S3   N5 #15     C8    18    9    3    0     123.809      9.066     -0.023     -0.258      0.500
 N5   S3 #16     O1     9   18   32    0     108.246     -1.699     -0.023      0.029      0.300
 O1   S3 #16     N5    32   18    9    0     108.246     -1.699     -0.004      0.006      0.300
 N5   S3 #16     O2     9   18   32    0     111.254      1.309     -0.023     -0.022      0.300
 O2   S3 #16     N5    32   18    9    0     111.254      1.309     -0.002     -0.002      0.300
 N5   S3 #16     N6     9   18   43    0     107.474     -1.753     -0.023      0.030      0.300
 N6   S3 #16     N5    43   18    9    0     107.474     -1.753     -0.038      0.051      0.300
 O1   S3 #16     O2    32   18   32    0     119.713     -1.211     -0.004      0.005      0.404
 O2   S3 #16     O1    32   18   32    0     119.713     -1.211     -0.002      0.002      0.404
 O1   S3 #16     N6    32   18   43    0     104.142     -4.406     -0.004      0.019      0.384
 N6   S3 #16     O1    43   18   32    0     104.142     -4.406     -0.038      0.119      0.281
 O2   S3 #16     N6    32   18   43    0     105.125     -3.423     -0.002      0.006      0.384
 N6   S3 #16     O2    43   18   32    0     105.125     -3.423     -0.038      0.092      0.281
 S3   N6 #19     H12   18   43   28    0     108.994     -7.887     -0.038      0.265      0.350
 H12  N6 #19     S3    28   43   18    0     108.994     -7.887     -0.009      0.009      0.050
 S3   N6 #19     H13   18   43   28    0     108.396     -8.485     -0.038      0.286      0.350
 H13  N6 #19     S3    28   43   18    0     108.396     -8.485     -0.008      0.009      0.050
 H12  N6 #19     H13   28   43   28    0     112.306     -0.290     -0.009      0.001      0.150
 H13  N6 #19     H12   28   43   28    0     112.306     -0.290     -0.008      0.001      0.150
 C8   N7 #20     H14    3   40   28    0     115.930      1.122      0.001      0.001      0.228
 H14  N7 #20     C8    28   40    3    0     115.930      1.122      0.005      0.002      0.104
 C8   N7 #20     H15    3   40   28    0     117.478      2.670      0.001      0.002      0.228
 H15  N7 #20     C8    28   40    3    0     117.478      2.670     -0.002     -0.001      0.104
 H14  N7 #20     H15   28   40   28    0     112.814      3.654      0.005      0.004      0.094
 H15  N7 #20     H14   28   40   28    0     112.814      3.654     -0.002     -0.002      0.094

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8924


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H1   H2 #22         3 40 28 28       -49.960      -0.383     -0.007
 C1   N1   H2   H1 #21         3 40 28 28        50.514      -0.392     -0.007
 H1   N1   H2   C1 #3         28 40 28  3       -50.156      -0.386     -0.007
 C1   N2   H3   H4 #24         3 40 28 28       -51.105      -0.401     -0.007
 C1   N2   H4   H3 #23         3 40 28 28        51.826      -0.412     -0.007
 H3   N2   H4   C1 #3         28 40 28  3       -50.698      -0.394     -0.007
 N1   C1   N2   N3 #4         40  3 40  9        -0.692       0.001      0.057
 N1   C1   N3   N2 #2         40  3  9 40         0.758       0.001      0.057
 N2   C1   N3   N1 #1         40  3  9 40        -0.861       0.001      0.057
 N3   C2   N4   S1 #9          9 63 66 44         0.862       0.001      0.050
 N3   C2   S1   N4 #6          9 63 44 66        -0.763       0.001      0.050
 N4   C2   S1   N3 #4         66 63 44  9         0.738       0.001      0.050
 N4   C3   C4   C5 #10        66 64 63  1         0.891       0.001      0.040
 N4   C3   C5   C4 #8         66 64  1 63        -0.932       0.001      0.040
 C4   C3   C5   N4 #6         63 64  1 66         1.007       0.001      0.040
 C3   C4   S1   H5 #25        64 63 44  5        -0.322       0.000      0.014
 C3   C4   H5   S1 #9         64 63  5 44         0.387       0.000      0.014
 S1   C4   H5   C3 #7         44 63  5 64        -0.353       0.000      0.014
 C7   C8   N5   N7 #20         1  3  9 40         0.312       0.000      0.130
 C7   C8   N7   N5 #15         1  3 40  9        -0.312       0.000      0.130
 N5   C8   N7   C7 #13         9  3 40  1         0.358       0.000      0.130
 S3   N6   H12  H13 #33       18 43 28 28       -53.146       0.000      0.000
 S3   N6   H13  H12 #32       18 43 28 28        52.877       0.000      0.000
 H12  N6   H13  S3 #16        28 43 28 18       -54.865       0.000      0.000
 C8   N7   H14  H15 #35        3 40 28 28        36.717      -0.207     -0.007
 C8   N7   H15  H14 #34        3 40 28 28       -37.304      -0.214     -0.007
 H14  N7   H15  C8 #14        28 40 28  3        35.684      -0.195     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.9762


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      N2 #2      H3       40   3  40  28     0    -170.749     0.127   0.178   3.149   0.778
 N1   C1 #3      N2 #2      H4       40   3  40  28     0     -47.894     1.958   0.178   3.149   0.778
 N1   C1 #3      N3 #4      C2       40   3   9  63     0     179.026     0.005   0.000  16.000   0.000
 N2   C1 #3      N1 #1      H1       40   3  40  28     0    -167.274     0.238   0.178   3.149   0.778
 N2   C1 #3      N1 #1      H2       40   3  40  28     0     -42.844     1.757   0.178   3.149   0.778
 N2   C1 #3      N3 #4      C2       40   3   9  63     0      -1.971     0.019   0.000  16.000   0.000
 C1   N3 #4      C2 #5      N4        3   9  63  66     1      -6.725     0.025   0.000   1.800   0.000
 C1   N3 #4      C2 #5      S1        3   9  63  44     1     174.249     0.018   0.000   1.800   0.000
 N3   C1 #3      N1 #1      H1        9   3  40  28     0      11.924     1.289   1.496   4.369  -0.417
 N3   C1 #3      N1 #1      H2        9   3  40  28     0     136.354     1.943   1.496   4.369  -0.417
 N3   C1 #3      N2 #2      H3        9   3  40  28     0      10.162     1.232   1.496   4.369  -0.417
 N3   C1 #3      N2 #2      H4        9   3  40  28     0     133.017     2.203   1.496   4.369  -0.417
 N3   C2 #5      N4 #6      C3        9  63  66  64     0    -178.618     0.004   0.000   7.000   0.000
 N3   C2 #5      S1 #9      C4        9  63  44  63     0     179.239     0.001   0.000   7.000   0.000
 C2   N4 #6      C3 #7      C4       63  66  64  63     0      -0.896     0.002   0.000   7.000   0.000
 C2   N4 #6      C3 #7      C5       63  66  64   1     0    -179.874     0.000   0.000   7.000   0.000
 C2   S1 #9      C4 #8      C3       63  44  63  64     0      -0.562     0.001   0.000   7.000   0.000
 C2   S1 #9      C4 #8      H5       63  44  63   5     0     179.814     0.000   0.000   7.000   0.000
 N4   C2 #5      S1 #9      C4       66  63  44  63     0       0.072     0.000   0.000   7.000   0.000
 N4   C3 #7      C4 #8      S1       66  64  63  44     0       0.939     0.002   0.000   7.000   0.000
 N4   C3 #7      C4 #8      H5       66  64  63   5     0    -179.474     0.001   0.000   7.000   0.000
 N4   C3 #7      C5 #10     S2       66  64   1  15     0     -59.799     0.000   0.000   0.000   0.000
 N4   C3 #7      C5 #10     H6       66  64   1   5     0     176.356     0.000   0.000   0.000   0.000
 N4   C3 #7      C5 #10     H7       66  64   1   5     0      59.178     0.000   0.000   0.000   0.000
 C3   N4 #6      C2 #5      S1       64  66  63  44     0       0.440     0.000   0.000   7.000   0.000
 C3   C5 #10     S2 #11     C6       64   1  15   1     0     -64.563     0.006   0.000   0.000   0.400
 C4   C3 #7      C5 #10     S2       63  64   1  15     0     121.358     0.000   0.000   0.000   0.000
 C4   C3 #7      C5 #10     H6       63  64   1   5     0      -2.487     0.000   0.000   0.000   0.000
 C4   C3 #7      C5 #10     H7       63  64   1   5     0    -119.665     0.000   0.000   0.000   0.000
 S1   C4 #8      C3 #7      C5       44  63  64   1     0     179.833     0.000   0.000   7.000   0.000
 C5   C3 #7      C4 #8      H5        1  64  63   5     0      -0.579     0.001   0.000   7.000   0.000
 C5   S2 #11     C6 #12     C7        1  15   1   1     0    -100.516     0.040  -1.047   0.170   0.398
 C5   S2 #11     C6 #12     H8        1  15   1   5     0     140.874     0.362   1.143  -0.231   0.447
 C5   S2 #11     C6 #12     H9        1  15   1   5     0      25.067     1.328   1.143  -0.231   0.447
 S2   C6 #12     C7 #13     C8       15   1   1   3     0      68.383     0.014   0.000   0.000   0.300
 S2   C6 #12     C7 #13     H10      15   1   1   5     0    -172.850     0.007   1.142  -0.644   0.367
 S2   C6 #12     C7 #13     H11      15   1   1   5     0     -55.793     0.456   1.142  -0.644   0.367
 C6   S2 #11     C5 #10     H6        1  15   1   5     0      60.319     0.680   1.143  -0.231   0.447
 C6   S2 #11     C5 #10     H7        1  15   1   5     0     175.719     0.006   1.143  -0.231   0.447
 C6   C7 #13     C8 #14     N5        1   1   3   9     0      65.175     0.335   0.000   0.400   0.300
 C6   C7 #13     C8 #14     N7        1   1   3  40     0    -114.479     0.625   0.000   0.400   0.300
 C7   C8 #14     N5 #15     S3        1   3   9  18     0    -178.615     0.009   0.000  16.000   0.000
 C7   C8 #14     N7 #20     H14       1   3  40  28     0     164.012     0.296   0.000   3.900   0.000
 C7   C8 #14     N7 #20     H15       1   3  40  28     0      26.380     0.770   0.000   3.900   0.000
 C8   C7 #13     C6 #12     H8        3   1   1   5     0    -174.143     0.000  -0.256   0.058   0.000
 C8   C7 #13     C6 #12     H9        3   1   1   5     0     -57.130    -0.157  -0.256   0.058   0.000
 C8   N5 #15     S3 #16     O1        3   9  18  32     0     147.843     0.000   0.000   0.000   0.000
 C8   N5 #15     S3 #16     O2        3   9  18  32     0      14.354     0.000   0.000   0.000   0.000
 C8   N5 #15     S3 #16     N6        3   9  18  43     0    -100.225     0.000   0.000   0.000   0.000
 N5   C8 #14     C7 #13     H10       9   3   1   5     0     -54.562     0.272   0.000   0.400   0.300
 N5   C8 #14     C7 #13     H11       9   3   1   5     0    -170.310     0.030   0.000   0.400   0.300
 N5   C8 #14     N7 #20     H14       9   3  40  28     0     -15.590     1.433   1.496   4.369  -0.417
 N5   C8 #14     N7 #20     H15       9   3  40  28     0    -153.222     0.794   1.496   4.369  -0.417
 N5   S3 #16     N6 #19     H12       9  18  43  28     0     140.144     0.261   0.000   0.000   0.350
 N5   S3 #16     N6 #19     H13       9  18  43  28     0     -97.341     0.241   0.000   0.000   0.350
 S3   N5 #15     C8 #14     N7       18   9   3  40     0       0.988     0.005   0.000  16.000   0.000
 O1   S3 #16     N6 #19     H12      32  18  43  28     0    -105.158     0.514   0.528   0.342   0.000
 O1   S3 #16     N6 #19     H13      32  18  43  28     0      17.357     0.546   0.528   0.342   0.000
 O2   S3 #16     N6 #19     H12      32  18  43  28     0      21.540     0.556   0.528   0.342   0.000
 O2   S3 #16     N6 #19     H13      32  18  43  28     0     144.054     0.168   0.528   0.342   0.000
 N7   C8 #14     C7 #13     H10      40   3   1   5     0     125.784     0.556   0.000   0.400   0.300
 N7   C8 #14     C7 #13     H11      40   3   1   5     0      10.036     0.292   0.000   0.400   0.300
 H8   C6 #12     C7 #13     H10       5   1   1   5     0     -55.375    -0.711   0.284  -1.386   0.314
 H8   C6 #12     C7 #13     H11       5   1   1   5     0      61.681    -0.864   0.284  -1.386   0.314
 H9   C6 #12     C7 #13     H10       5   1   1   5     0      61.637    -0.863   0.284  -1.386   0.314
 H9   C6 #12     C7 #13     H11       5   1   1   5     0     178.694     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    18.8304


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -305.134    14.623    45.527   -30.904  -338.575    18.819

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #1       3.531    0.040    0.375   -0.334  -29.801  4.055  0.068 
 C2 #5      N2 #2       2.827    2.510    3.905   -1.395  -37.095  4.055  0.068 
 N4 #6      N1 #1       4.156   -0.054    0.020   -0.074   37.934  3.767  0.070 
 N4 #6      N2 #2       2.696    1.943    3.165   -1.222   58.108  3.767  0.070 
 N4 #6      C1 #3       2.802    1.391    2.386   -0.996  -27.154  3.823  0.067 
 C3 #7      N2 #2       4.057   -0.068    0.067   -0.135   -3.175  4.055  0.068 
 C3 #7      C1 #3       4.158   -0.066    0.055   -0.121    2.005  4.095  0.067 
 C3 #7      N3 #4       3.563    0.004    0.293   -0.289   -1.834  4.015  0.066 
 C4 #8      C1 #3       4.689   -0.044    0.011   -0.055   -4.239  4.095  0.067 
 C4 #8      N3 #4       3.755   -0.051    0.154   -0.205    4.147  4.015  0.066 
 S1 #9      N1 #1       4.940   -0.071    0.014   -0.084    4.525  4.162  0.130 
 S1 #9      N2 #2       4.549   -0.104    0.041   -0.145    4.910  4.162  0.130 
 S1 #9      C1 #3       3.848   -0.072    0.385   -0.457   -2.811  4.198  0.129 
 C5 #10     C2 #5       3.633   -0.004    0.277   -0.281   14.011  4.075  0.067 
 C5 #10     S1 #9       4.006   -0.119    0.219   -0.338   -2.019  4.180  0.128 
 S2 #11     N2 #2       4.990   -0.067    0.012   -0.079   25.762  4.162  0.130 
 S2 #11     C2 #5       4.456   -0.126    0.081   -0.207  -17.090  4.286  0.134 
 S2 #11     N4 #6       3.263    0.688    1.682   -0.995   19.549  4.075  0.118 
 S2 #11     C4 #8       3.901   -0.060    0.434   -0.494    3.190  4.286  0.134 
 S2 #11     S1 #9       5.123   -0.155    0.033   -0.188    2.362  4.369  0.268 
 C6 #12     N4 #6       3.920   -0.065    0.044   -0.109  -10.876  3.795  0.067 
 C6 #12     C3 #7       3.255    0.406    0.977   -0.572    0.801  4.075  0.067 
 C6 #12     C4 #8       3.841   -0.055    0.140   -0.196   -2.159  4.075  0.067 
 C6 #12     S1 #9       4.991   -0.067    0.012   -0.080   -1.212  4.180  0.128 
 C7 #13     C3 #7       4.429   -0.054    0.023   -0.077    0.209  4.075  0.067 
 C7 #13     C5 #10      3.702   -0.055    0.148   -0.203    1.664  3.938  0.068 
 C8 #14     C3 #7       4.420   -0.056    0.025   -0.081    1.507  4.095  0.067 
 C8 #14     C4 #8       4.641   -0.046    0.013   -0.059   -3.418  4.095  0.067 
 C8 #14     C5 #10      3.546   -0.010    0.269   -0.279   16.662  3.961  0.068 
 C8 #14     S2 #11      3.315    0.956    2.154   -1.198  -14.947  4.198  0.129 
 N5 #15     C3 #7       4.227   -0.061    0.034   -0.095   -2.288  4.015  0.066 
 N5 #15     C4 #8       4.059   -0.066    0.058   -0.124    5.672  4.015  0.066 
 N5 #15     C5 #10      3.703   -0.064    0.120   -0.184  -23.201  3.867  0.069 
 N5 #15     S2 #11      3.968   -0.118    0.207   -0.325   24.252  4.127  0.126 
 N5 #15     C6 #12      3.016    0.622    1.317   -0.695  -11.921  3.867  0.069 
 S3 #16     C3 #7       4.901   -0.070    0.013   -0.083    5.039  4.100  0.133 
 S3 #16     C4 #8       4.498   -0.105    0.040   -0.145  -13.060  4.100  0.133 
 S3 #16     C5 #10      4.406   -0.101    0.034   -0.135   49.800  3.968  0.135 
 S3 #16     S2 #11      5.136   -0.119    0.018   -0.138  -47.890  4.203  0.258 
 S3 #16     C6 #12      4.508   -0.091    0.025   -0.117   27.248  3.968  0.135 
 S3 #16     C7 #13      3.925   -0.134    0.155   -0.289    6.214  3.968  0.135 
 O1 #17     C4 #8       3.818   -0.061    0.101   -0.162    6.139  3.955  0.064 
 O1 #17     C8 #14      3.635   -0.061    0.129   -0.190  -19.286  3.823  0.068 
 O2 #18     C7 #13      4.389   -0.043    0.010   -0.053   -2.966  3.795  0.069 
 O2 #18     C8 #14      2.875    1.025    1.890   -0.864  -24.297  3.823  0.068 
 N6 #19     C8 #14      3.502    0.000    0.300   -0.299  -30.105  3.938  0.070 
 N7 #20     C5 #10      3.986   -0.069    0.055   -0.124  -28.741  3.914  0.070 
 N7 #20     S2 #11      3.720   -0.014    0.526   -0.541   34.441  4.162  0.130 
 N7 #20     C6 #12      3.504   -0.010    0.277   -0.287  -13.699  3.914  0.070 
 N7 #20     S3 #16      3.045    1.453    2.938   -1.485 -111.231  3.945  0.138 
 N7 #20     O1 #17      4.317   -0.047    0.012   -0.059   42.016  3.767  0.072 
 N7 #20     O2 #18      2.676    2.167    3.481   -1.314   67.301  3.767  0.072 
 N7 #20     N6 #19      3.907   -0.072    0.068   -0.140   69.769  3.890  0.072 
 H1 #21     N3 #4       2.380   -0.013    0.044   -0.057  -23.613  2.561  0.018 
 H2 #22     N2 #2       2.345   -0.005    0.063   -0.068  -35.354  2.602  0.017 
 H3 #23     N3 #4       2.562   -0.018    0.018   -0.035  -21.968  2.561  0.018 
 H3 #23     C2 #5       2.454    0.794    1.313   -0.519   26.742  3.403  0.031 
 H3 #23     N4 #6       1.894    0.239    0.454   -0.216  -38.627  2.494  0.018 
 H3 #23     C3 #7       3.177   -0.024    0.074   -0.098    1.902  3.403  0.031 
 H4 #24     N1 #1       2.381   -0.009    0.052   -0.062  -34.829  2.602  0.017 
 H4 #24     C2 #5       3.625   -0.028    0.014   -0.041   18.218  3.403  0.031 
 H4 #24     H2 #22      2.458   -0.018    0.047   -0.064   21.186  2.614  0.022 
 H5 #25     C2 #5       3.499   -0.015    0.068   -0.083    5.307  3.793  0.025 
 H5 #25     N4 #6       3.371   -0.034    0.033   -0.067   -6.174  3.368  0.034 
 H5 #25     C5 #10      2.964    0.096    0.294   -0.198    5.094  3.599  0.028 
 H5 #25     S2 #11      4.338   -0.034    0.012   -0.046   -5.222  3.929  0.044 
 H5 #25     N5 #15      3.450   -0.031    0.036   -0.067   -9.081  3.489  0.031 
 H5 #25     S3 #16      3.623   -0.054    0.058   -0.112   22.052  3.643  0.054 
 H5 #25     O1 #17      2.781    0.111    0.350   -0.239  -11.436  3.368  0.034 
 H6 #26     N4 #6       3.405   -0.033    0.029   -0.063    0.000  3.368  0.034 
 H6 #26     C4 #8       2.712    0.686    1.116   -0.429    0.000  3.793  0.025 
 H6 #26     S1 #9       4.369   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H6 #26     C6 #12      2.977    0.088    0.280   -0.193    0.000  3.599  0.028 
 H6 #26     C7 #13      3.447   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H6 #26     C8 #14      2.864    0.209    0.465   -0.257    0.000  3.633  0.027 
 H6 #26     N5 #15      2.891    0.093    0.305   -0.211    0.000  3.489  0.031 
 H6 #26     S3 #16      3.383   -0.038    0.138   -0.176    0.000  3.643  0.054 
 H6 #26     O1 #17      3.574   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H6 #26     O2 #18      3.404   -0.034    0.030   -0.064    0.000  3.368  0.034 
 H6 #26     N7 #20      3.253   -0.015    0.093   -0.108    0.000  3.563  0.030 
 H6 #26     H5 #25      2.685   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H7 #27     C2 #5       3.966   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #27     N4 #6       2.762    0.125    0.368   -0.243    0.000  3.368  0.034 
 H7 #27     C4 #8       3.246    0.031    0.166   -0.135    0.000  3.793  0.025 
 H7 #27     C6 #12      3.780   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H8 #28     C3 #7       3.906   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H8 #28     C5 #10      3.661   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H8 #28     C8 #14      3.466   -0.025    0.050   -0.075    0.000  3.633  0.027 
 H9 #29     N4 #6       3.506   -0.032    0.020   -0.052    0.000  3.368  0.034 
 H9 #29     C3 #7       2.733    0.629    1.038   -0.409    0.000  3.793  0.025 
 H9 #29     C4 #8       2.990    0.187    0.417   -0.230    0.000  3.793  0.025 
 H9 #29     S1 #9       4.076   -0.042    0.028   -0.070    0.000  3.929  0.044 
 H9 #29     C5 #10      2.741    0.356    0.684   -0.328    0.000  3.599  0.028 
 H9 #29     C8 #14      2.785    0.318    0.625   -0.307    0.000  3.633  0.027 
 H9 #29     N5 #15      2.765    0.217    0.500   -0.282    0.000  3.489  0.031 
 H9 #29     H6 #26      2.836   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H10 #30    S2 #11      3.751   -0.040    0.080   -0.120    0.000  3.929  0.044 
 H10 #30    N5 #15      2.616    0.488    0.890   -0.402    0.000  3.489  0.031 
 H10 #30    N7 #20      3.181   -0.003    0.122   -0.124    0.000  3.563  0.030 
 H10 #30    H8 #28      2.427    0.087    0.247   -0.160    0.000  2.970  0.022 
 H10 #30    H9 #29      2.509    0.040    0.169   -0.129    0.000  2.970  0.022 
 H11 #31    S2 #11      2.967    0.633    1.181   -0.549    0.000  3.929  0.044 
 H11 #31    N5 #15      3.292   -0.026    0.065   -0.091    0.000  3.489  0.031 
 H11 #31    N7 #20      2.518    0.945    1.505   -0.559    0.000  3.563  0.030 
 H11 #31    H8 #28      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H11 #31    H9 #29      3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H12 #32    O2 #18      2.459   -0.019    0.022   -0.041  -27.097  2.494  0.019 
 H13 #33    O1 #17      2.412   -0.018    0.028   -0.046  -27.613  2.494  0.019 
 H14 #34    C7 #13      3.365   -0.032    0.023   -0.055    1.780  3.276  0.033 
 H14 #34    N5 #15      2.634   -0.017    0.012   -0.029  -23.677  2.561  0.018 
 H14 #34    S3 #16      2.705    0.254    0.733   -0.479   78.404  3.305  0.065 
 H14 #34    O2 #18      1.899    0.237    0.456   -0.219  -44.305  2.494  0.019 
 H15 #35    C6 #12      3.502   -0.029    0.014   -0.043    8.600  3.276  0.033 
 H15 #35    C7 #13      2.598    0.228    0.526   -0.298    2.295  3.276  0.033 
 H15 #35    H11 #31     2.290    0.079    0.232   -0.153    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOHXEF

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           9
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           9
 SUBRING  2 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    S2 #2        15    N8 #3        40    C81 #4        3
 N1 #5         9    C2 #6         3    N3 #7         9    C4 #8         3
 N5 #9        10    C6 #10        1    C7 #11        1    C9 #12        1
 C10 #13       1    C11 #14       1    H8 #15       28    H61 #16       5
 H62 #17       5    H71 #18       5    H72 #19       5    H91 #20       5
 H92 #21       5    H101 #22      5    H102 #23      5    H111 #24      5
 H112 #25      5    H113 #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    S2 #2       S      N8 #3       NC=N   C81 #4      CGD 
 N1 #5       N=C    C2 #6       C=N    N3 #7       N=C    C4 #8       C=SN
 N5 #9       NC=S   C6 #10      CR     C7 #11      CR     C9 #12      CR  
 C10 #13     CR     C11 #14     CR     H8 #15      HNCN   H61 #16     HC  
 H62 #17     HC     H71 #18     HC     H72 #19     HC     H91 #20     HC  
 H92 #21     HC     H101 #22    HC     H102 #23    HC     H111 #24    HC  
 H112 #25    HC     H113 #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    S2 #2     -0.371    N8 #3     -0.819    C81 #4     0.560
 N1 #5     -0.661    C2 #6      0.802    N3 #7     -0.661    C4 #8      0.651
 N5 #9     -0.420    C6 #10     0.300    C7 #11     0.369    C9 #12     0.230
 C10 #13    0.000    C11 #14    0.000    H8 #15     0.400    H61 #16    0.000
 H62 #17    0.000    H71 #18    0.000    H72 #19    0.000    H91 #20    0.000
 H92 #21    0.000    H101 #22   0.000    H102 #23   0.000    H111 #24   0.000
 H112 #25   0.000    H113 #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    N8 #3      0.000    C81 #4     0.000
 N1 #5      0.000    C2 #6      0.000    N3 #7      0.000    C4 #8      0.000
 N5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H8 #15     0.000    H61 #16    0.000
 H62 #17    0.000    H71 #18    0.000    H72 #19    0.000    H91 #20    0.000
 H92 #21    0.000    H101 #22   0.000    H102 #23   0.000    H111 #24   0.000
 H112 #25   0.000    H113 #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -155.90357
 
 Bond Stretching          0.93045
 Angle Bending           15.78358
 Out-of-Plane Bending    -0.37113
 Stretch-Bend            -0.31356
 Bond Torsion
     Rotatable Bonds     -3.04923
     Ring Bonds           5.27438
     Total Torsion        2.22515
 Nonbonded
     vdW Repulsion       38.97063
     vdW Attraction     -23.03170
     Net vdW             15.93893
 Electrostatic         -190.09699
 
     RMS gradient =  2.63E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C4 #8         16    3     0      1.687    1.665    0.022     0.155     4.735
 S2 #2      C2 #6         15    3     0      1.755    1.748    0.007     0.014     3.536
 S2 #2      C9 #12        15    1     0      1.815    1.805    0.010     0.019     2.893
 N8 #3      C81 #4        40    3     0      1.364    1.370   -0.006     0.017     6.110
 N8 #3      C7 #11        40    1     0      1.453    1.446    0.007     0.016     4.922
 N8 #3      H8 #15        40   28     0      1.013    1.018   -0.005     0.013     6.576
 C81 #4     N1 #5          3    9     0      1.277    1.290   -0.013     0.117    10.077
 C81 #4     N5 #9          3   10     0      1.363    1.369   -0.006     0.013     5.829
 N1 #5      C2 #6          9    3     1      1.365    1.364    0.001     0.000     6.273
 C2 #6      N3 #7          3    9     0      1.289    1.290   -0.001     0.001    10.077
 N3 #7      C4 #8          9    3     1      1.367    1.364    0.003     0.003     6.273
 C4 #8      N5 #9          3   10     0      1.365    1.369   -0.004     0.007     5.829
 N5 #9      C6 #10        10    1     0      1.457    1.436    0.021     0.144     4.664
 C6 #10     C7 #11         1    1     0      1.536    1.508    0.028     0.223     4.258
 C6 #10     H61 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H62 #17        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #11     H71 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     H72 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #12     C10 #13        1    1     0      1.527    1.508    0.019     0.112     4.258
 C9 #12     H91 #20        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #12     H92 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    C11 #14        1    1     0      1.522    1.508    0.014     0.058     4.258
 C10 #13    H101 #22       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #13    H102 #23       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #14    H111 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #14    H112 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #14    H113 #26       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.9305


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S2 #2      C9     3   15    1    0     100.703     97.326      3.377      0.323      1.325
 C81  N8 #3      C7     3   40    1    0     110.334    118.319     -7.985      1.486      1.007
 C81  N8 #3      H8     3   40   28    0     117.228    114.808      2.420      0.088      0.700
 C7   N8 #3      H8     1   40   28    0     120.315    112.374      7.941      0.900      0.689
 N8   C81 #4     N1    40    3    9    0     127.016    128.078     -1.062      0.021      0.844
 N8   C81 #4     N5    40    3   10    0     110.047    119.697     -9.650      2.382      1.093
 N1   C81 #4     N5     9    3   10    0     122.918    120.697      2.221      0.118      1.105
 C81  N1 #5      C2     3    9    3    1     115.684    111.488      4.196      0.451      1.204
 S2   C2 #6      N1    15    3    9    1     118.053    118.787     -0.734      0.012      1.042
 S2   C2 #6      N3    15    3    9    0     116.742    119.679     -2.937      0.200      1.036
 N1   C2 #6      N3     9    3    9    1     125.202    120.094      5.108      0.617      1.119
 C2   N3 #7      C4     3    9    3    1     119.360    111.488      7.872      1.546      1.204
 S1   C4 #8      N3    16    3    9    1     121.090    127.665     -6.575      0.928      0.936
 S1   C4 #8      N5    16    3   10    0     122.305    123.150     -0.845      0.016      1.005
 N3   C4 #8      N5     9    3   10    1     116.604    116.608     -0.004      0.000      1.154
 C81  N5 #9      C4     3   10    3    0     120.183    120.274     -0.091      0.000      0.709
 C81  N5 #9      C6     3   10    1    0     109.871    119.600     -9.729      1.819      0.821
 C4   N5 #9      C6     3   10    1    0     129.920    119.600     10.320      1.779      0.821
 N5   C6 #10     C7    10    1    1    0     103.739    109.960     -6.221      0.929      1.050
 N5   C6 #10     H61   10    1    5    0     111.593    107.646      3.947      0.246      0.740
 N5   C6 #10     H62   10    1    5    0     108.225    107.646      0.579      0.005      0.740
 C7   C6 #10     H61    1    1    5    0     112.400    110.549      1.851      0.047      0.636
 C7   C6 #10     H62    1    1    5    0     111.445    110.549      0.896      0.011      0.636
 H61  C6 #10     H62    5    1    5    0     109.285    108.836      0.449      0.002      0.516
 N8   C7 #11     C6    40    1    1    0     102.295    108.678     -6.383      1.054      1.130
 N8   C7 #11     H71   40    1    5    0     112.257    109.870      2.387      0.088      0.719
 N8   C7 #11     H72   40    1    5    0     109.767    109.870     -0.103      0.000      0.719
 C6   C7 #11     H71    1    1    5    0     112.349    110.549      1.800      0.045      0.636
 C6   C7 #11     H72    1    1    5    0     110.689    110.549      0.140      0.000      0.636
 H71  C7 #11     H72    5    1    5    0     109.325    108.836      0.489      0.003      0.516
 S2   C9 #12     C10   15    1    1    0     111.775    107.397      4.378      0.303      0.743
 S2   C9 #12     H91   15    1    5    0     107.074    109.609     -2.535      0.083      0.576
 S2   C9 #12     H92   15    1    5    0     110.380    109.609      0.771      0.007      0.576
 C10  C9 #12     H91    1    1    5    0     109.416    110.549     -1.133      0.018      0.636
 C10  C9 #12     H92    1    1    5    0     111.270    110.549      0.721      0.007      0.636
 H91  C9 #12     H92    5    1    5    0     106.705    108.836     -2.131      0.052      0.516
 C9   C10 #13    C11    1    1    1    0     111.040    109.608      1.432      0.038      0.851
 C9   C10 #13    H101   1    1    5    0     110.277    110.549     -0.272      0.001      0.636
 C9   C10 #13    H102   1    1    5    0     110.854    110.549      0.305      0.001      0.636
 C11  C10 #13    H101   1    1    5    0     108.709    110.549     -1.840      0.048      0.636
 C11  C10 #13    H102   1    1    5    0     108.473    110.549     -2.076      0.061      0.636
 H101 C10 #13    H102   5    1    5    0     107.380    108.836     -1.456      0.024      0.516
 C10  C11 #14    H111   1    1    5    0     110.248    110.549     -0.301      0.001      0.636
 C10  C11 #14    H112   1    1    5    0     111.021    110.549      0.472      0.003      0.636
 C10  C11 #14    H113   1    1    5    0     110.970    110.549      0.421      0.002      0.636
 H111 C11 #14    H112   5    1    5    0     108.072    108.836     -0.764      0.007      0.516
 H111 C11 #14    H113   5    1    5    0     108.082    108.836     -0.754      0.006      0.516
 H112 C11 #14    H113   5    1    5    0     108.342    108.836     -0.494      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =    15.7836


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S2 #2      C9     3   15    1    0     100.703      3.377      0.007      0.019      0.300
 C9   S2 #2      C2     1   15    3    0     100.703      3.377      0.010      0.025      0.300
 C81  N8 #3      C7     3   40    1    0     110.334     -7.985     -0.006      0.037      0.300
 C7   N8 #3      C81    1   40    3    0     110.334     -7.985      0.007     -0.041      0.300
 C81  N8 #3      H8     3   40   28    0     117.228      2.420     -0.006     -0.009      0.228
 H8   N8 #3      C81   28   40    3    0     117.228      2.420     -0.005     -0.003      0.104
 C7   N8 #3      H8     1   40   28    0     120.315      7.941      0.007      0.032      0.238
 H8   N8 #3      C7    28   40    1    0     120.315      7.941     -0.005     -0.010      0.091
 N8   C81 #4     N1    40    3    9    0     127.016     -1.062     -0.006      0.004      0.260
 N1   C81 #4     N8     9    3   40    0     127.016     -1.062     -0.013      0.023      0.680
 N8   C81 #4     N5    40    3   10    0     110.047     -9.650     -0.006      0.045      0.300
 N5   C81 #4     N8    10    3   40    0     110.047     -9.650     -0.006      0.041      0.300
 N1   C81 #4     N5     9    3   10    0     122.918      2.221     -0.013     -0.021      0.300
 N5   C81 #4     N1    10    3    9    0     122.918      2.221     -0.006     -0.009      0.300
 C81  N1 #5      C2     3    9    3    1     115.684      4.196     -0.013     -0.040      0.300
 C2   N1 #5      C81    3    9    3    1     115.684      4.196      0.001      0.002      0.300
 S2   C2 #6      N1    15    3    9    1     118.053     -0.734      0.007     -0.007      0.500
 N1   C2 #6      S2     9    3   15    1     118.053     -0.734      0.001      0.000      0.300
 S2   C2 #6      N3    15    3    9    0     116.742     -2.937      0.007     -0.027      0.500
 N3   C2 #6      S2     9    3   15    0     116.742     -2.937     -0.001      0.003      0.300
 N1   C2 #6      N3     9    3    9    1     125.202      5.108      0.001      0.003      0.300
 N3   C2 #6      N1     9    3    9    1     125.202      5.108     -0.001     -0.005      0.300
 C2   N3 #7      C4     3    9    3    1     119.360      7.872     -0.001     -0.007      0.300
 C4   N3 #7      C2     3    9    3    1     119.360      7.872      0.003      0.015      0.300
 S1   C4 #8      N3    16    3    9    1     121.090     -6.575      0.022     -0.180      0.500
 N3   C4 #8      S1     9    3   16    1     121.090     -6.575      0.003     -0.013      0.300
 S1   C4 #8      N5    16    3   10    0     122.305     -0.845      0.022     -0.023      0.500
 N5   C4 #8      S1    10    3   16    0     122.305     -0.845     -0.004      0.003      0.300
 N3   C4 #8      N5     9    3   10    1     116.604     -0.004      0.003      0.000      0.300
 N5   C4 #8      N3    10    3    9    1     116.604     -0.004     -0.004      0.000      0.300
 C81  N5 #9      C4     3   10    3    0     120.183     -0.091     -0.006      0.000     -0.219
 C4   N5 #9      C81    3   10    3    0     120.183     -0.091     -0.004      0.000     -0.219
 C81  N5 #9      C6     3   10    1    0     109.871     -9.729     -0.006      0.047      0.340
 C6   N5 #9      C81    1   10    3    0     109.871     -9.729      0.021      0.011     -0.021
 C4   N5 #9      C6     3   10    1    0     129.920     10.320     -0.004     -0.035      0.340
 C6   N5 #9      C4     1   10    3    0     129.920     10.320      0.021     -0.012     -0.021
 N5   C6 #10     C7    10    1    1    0     103.739     -6.221      0.021     -0.112      0.338
 C7   C6 #10     N5     1    1   10    0     103.739     -6.221      0.028     -0.081      0.187
 N5   C6 #10     H61   10    1    5    0     111.593      3.947      0.021      0.055      0.261
 H61  C6 #10     N5     5    1   10    0     111.593      3.947      0.001      0.000      0.043
 N5   C6 #10     H62   10    1    5    0     108.225      0.579      0.021      0.008      0.261
 H62  C6 #10     N5     5    1   10    0     108.225      0.579      0.003      0.000      0.043
 C7   C6 #10     H61    1    1    5    0     112.400      1.851      0.028      0.029      0.227
 H61  C6 #10     C7     5    1    1    0     112.400      1.851      0.001      0.000      0.070
 C7   C6 #10     H62    1    1    5    0     111.445      0.896      0.028      0.014      0.227
 H62  C6 #10     C7     5    1    1    0     111.445      0.896      0.003      0.000      0.070
 H61  C6 #10     H62    5    1    5    0     109.285      0.449      0.001      0.000      0.115
 H62  C6 #10     H61    5    1    5    0     109.285      0.449      0.003      0.000      0.115
 N8   C7 #11     C6    40    1    1    0     102.295     -6.383      0.007     -0.033      0.300
 C6   C7 #11     N8     1    1   40    0     102.295     -6.383      0.028     -0.133      0.300
 N8   C7 #11     H71   40    1    5    0     112.257      2.387      0.007      0.014      0.335
 H71  C7 #11     N8     5    1   40    0     112.257      2.387      0.000      0.000      0.023
 N8   C7 #11     H72   40    1    5    0     109.767     -0.103      0.007     -0.001      0.335
 H72  C7 #11     N8     5    1   40    0     109.767     -0.103      0.002      0.000      0.023
 C6   C7 #11     H71    1    1    5    0     112.349      1.800      0.028      0.028      0.227
 H71  C7 #11     C6     5    1    1    0     112.349      1.800      0.000      0.000      0.070
 C6   C7 #11     H72    1    1    5    0     110.689      0.140      0.028      0.002      0.227
 H72  C7 #11     C6     5    1    1    0     110.689      0.140      0.002      0.000      0.070
 H71  C7 #11     H72    5    1    5    0     109.325      0.489      0.000      0.000      0.115
 H72  C7 #11     H71    5    1    5    0     109.325      0.489      0.002      0.000      0.115
 S2   C9 #12     C10   15    1    1    0     111.775      4.378      0.010      0.023      0.217
 C10  C9 #12     S2     1    1   15    0     111.775      4.378      0.019      0.030      0.139
 S2   C9 #12     H91   15    1    5    0     107.074     -2.535      0.010     -0.016      0.255
 H91  C9 #12     S2     5    1   15    0     107.074     -2.535      0.003      0.000      0.018
 S2   C9 #12     H92   15    1    5    0     110.380      0.771      0.010      0.005      0.255
 H92  C9 #12     S2     5    1   15    0     110.380      0.771      0.002      0.000      0.018
 C10  C9 #12     H91    1    1    5    0     109.416     -1.133      0.019     -0.013      0.227
 H91  C9 #12     C10    5    1    1    0     109.416     -1.133      0.003     -0.001      0.070
 C10  C9 #12     H92    1    1    5    0     111.270      0.721      0.019      0.008      0.227
 H92  C9 #12     C10    5    1    1    0     111.270      0.721      0.002      0.000      0.070
 H91  C9 #12     H92    5    1    5    0     106.705     -2.131      0.003     -0.002      0.115
 H92  C9 #12     H91    5    1    5    0     106.705     -2.131      0.002     -0.001      0.115
 C9   C10 #13    C11    1    1    1    0     111.040      1.432      0.019      0.014      0.206
 C11  C10 #13    C9     1    1    1    0     111.040      1.432      0.014      0.010      0.206
 C9   C10 #13    H101   1    1    5    0     110.277     -0.272      0.019     -0.003      0.227
 H101 C10 #13    C9     5    1    1    0     110.277     -0.272      0.004      0.000      0.070
 C9   C10 #13    H102   1    1    5    0     110.854      0.305      0.019      0.003      0.227
 H102 C10 #13    C9     5    1    1    0     110.854      0.305      0.003      0.000      0.070
 C11  C10 #13    H101   1    1    5    0     108.709     -1.840      0.014     -0.015      0.227
 H101 C10 #13    C11    5    1    1    0     108.709     -1.840      0.004     -0.001      0.070
 C11  C10 #13    H102   1    1    5    0     108.473     -2.076      0.014     -0.016      0.227
 H102 C10 #13    C11    5    1    1    0     108.473     -2.076      0.003     -0.001      0.070
 H101 C10 #13    H102   5    1    5    0     107.380     -1.456      0.004     -0.002      0.115
 H102 C10 #13    H101   5    1    5    0     107.380     -1.456      0.003     -0.001      0.115
 C10  C11 #14    H111   1    1    5    0     110.248     -0.301      0.014     -0.002      0.227
 H111 C11 #14    C10    5    1    1    0     110.248     -0.301      0.002      0.000      0.070
 C10  C11 #14    H112   1    1    5    0     111.021      0.472      0.014      0.004      0.227
 H112 C11 #14    C10    5    1    1    0     111.021      0.472      0.002      0.000      0.070
 C10  C11 #14    H113   1    1    5    0     110.970      0.421      0.014      0.003      0.227
 H113 C11 #14    C10    5    1    1    0     110.970      0.421      0.002      0.000      0.070
 H111 C11 #14    H112   5    1    5    0     108.072     -0.764      0.002      0.000      0.115
 H112 C11 #14    H111   5    1    5    0     108.072     -0.764      0.002      0.000      0.115
 H111 C11 #14    H113   5    1    5    0     108.082     -0.754      0.002      0.000      0.115
 H113 C11 #14    H111   5    1    5    0     108.082     -0.754      0.002      0.000      0.115
 H112 C11 #14    H113   5    1    5    0     108.342     -0.494      0.002      0.000      0.115
 H113 C11 #14    H112   5    1    5    0     108.342     -0.494      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3136


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C81  N8   C7   H8 #15         3 40  1 28        32.557      -0.116     -0.005
 C81  N8   H8   C7 #11         3 40 28  1       -34.575      -0.131     -0.005
 C7   N8   H8   C81 #4         1 40 28  3        35.769      -0.140     -0.005
 N8   C81  N1   N5 #9         40  3  9 10         1.473       0.006      0.130
 N8   C81  N5   N1 #5         40  3 10  9        -1.252       0.004      0.130
 N1   C81  N5   N8 #3          9  3 10 40         1.401       0.006      0.130
 S2   C2   N1   N3 #7         15  3  9  9         0.544       0.001      0.130
 S2   C2   N3   N1 #5         15  3  9  9        -0.537       0.001      0.130
 N1   C2   N3   S2 #2          9  3  9 15         0.587       0.001      0.130
 S1   C4   N3   N5 #9         16  3  9 10        -0.304       0.000      0.130
 S1   C4   N5   N3 #7         16  3 10  9         0.308       0.000      0.130
 N3   C4   N5   S1 #1          9  3 10 16        -0.291       0.000      0.130
 C81  N5   C4   C6 #10         3 10  3  1        -1.567      -0.001     -0.020
 C81  N5   C6   C4 #8          3 10  1  3         1.441      -0.001     -0.020
 C4   N5   C6   C81 #4         3 10  1  3        -1.767      -0.001     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3711


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C4 #8      N3 #7      C2       16   3   9   3     1    -179.715     0.000   0.000   1.800   0.000
 S1   C4 #8      N5 #9      C81      16   3  10   3     0     178.298     0.005   0.000   6.000   0.000
 S1   C4 #8      N5 #9      C6       16   3  10   1     0       0.342     0.000   0.000   6.000   0.000
 S2   C2 #6      N1 #5      C81      15   3   9   3     1    -178.936     0.001   0.000   1.800   0.000
 S2   C2 #6      N3 #7      C4       15   3   9   3     0     179.556     0.001   0.000  16.000   0.000
 S2   C9 #12     C10 #13    C11      15   1   1   1     0    -178.058     0.001  -0.714   0.698   0.000
 S2   C9 #12     C10 #13    H101     15   1   1   5     0     -57.495     0.421   1.142  -0.644   0.367
 S2   C9 #12     C10 #13    H102     15   1   1   5     0      61.289     0.350   1.142  -0.644   0.367
 N8   C81 #4     N1 #5      C2       40   3   9   3     0     179.849     0.000   0.000  16.000   0.000
 N8   C81 #4     N5 #9      C4       40   3  10   3     0    -178.664     0.003   0.000   6.000   0.000
 N8   C81 #4     N5 #9      C6       40   3  10   1     5      -0.331     0.000   0.000   6.000   0.000
 N8   C7 #11     C6 #10     N5       40   1   1  10     5     -17.798     1.318   0.200  -0.800   1.500
 N8   C7 #11     C6 #10     H61      40   1   1   5     0    -138.499     0.235   0.000   0.000   0.300
 N8   C7 #11     C6 #10     H62      40   1   1   5     0      98.430     0.214   0.000   0.000   0.300
 C81  N8 #3      C7 #11     C6        3  40   1   1     5      18.783     0.231   0.000   0.000   0.297
 C81  N8 #3      C7 #11     H71       3  40   1   5     0     139.427     0.191   0.000   0.000   0.250
 C81  N8 #3      C7 #11     H72       3  40   1   5     0     -98.769     0.180   0.000   0.000   0.250
 C81  N1 #5      C2 #6      N3        3   9   3   9     1       0.399     0.000   0.000   1.800   0.000
 C81  N5 #9      C4 #8      N3        3  10   3   9     2      -2.046     0.008   0.000   6.000   0.000
 C81  N5 #9      C6 #10     C7        3  10   1   1     5      11.799     0.000   0.000   0.000   0.000
 C81  N5 #9      C6 #10     H61       3  10   1   5     0     133.042     0.414  -2.099   1.363   0.021
 C81  N5 #9      C6 #10     H62       3  10   1   5     0    -106.675     0.521  -2.099   1.363   0.021
 N1   C81 #4     N8 #3      C7        9   3  40   1     0     166.042     0.227   0.000   3.900   0.000
 N1   C81 #4     N8 #3      H8        9   3  40  28     0      23.285     1.837   1.496   4.369  -0.417
 N1   C81 #4     N5 #9      C4        9   3  10   3     0       2.828     0.015   0.000   6.000   0.000
 N1   C81 #4     N5 #9      C6        9   3  10   1     0    -178.839     0.002   0.000   6.000   0.000
 N1   C2 #6      S2 #2      C9        9   3  15   1     2     -38.569     0.553   0.000   1.423   0.000
 N1   C2 #6      N3 #7      C4        9   3   9   3     0       0.213     0.000   0.000  16.000   0.000
 C2   S2 #2      C9 #12     C10       3  15   1   1     0     -69.588     0.025   0.000   0.000   0.400
 C2   S2 #2      C9 #12     H91       3  15   1   5     0     170.599     0.024   0.000   0.000   0.400
 C2   S2 #2      C9 #12     H92       3  15   1   5     0      54.822     0.007   0.000   0.000   0.400
 C2   N1 #5      C81 #4     N5        3   9   3  10     0      -1.906     0.018   0.000  16.000   0.000
 C2   N3 #7      C4 #8      N5        3   9   3  10     1       0.625     0.000   0.000   1.800   0.000
 N3   C2 #6      S2 #2      C9        9   3  15   1     0     142.039     0.538   0.000   1.423   0.000
 N3   C4 #8      N5 #9      C6        9   3  10   1     2     179.998     0.000   0.000   6.000   0.000
 C4   N5 #9      C6 #10     C7        3  10   1   1     0    -170.080     0.075  -1.027   0.694   0.948
 C4   N5 #9      C6 #10     H61       3  10   1   5     0     -48.837    -0.966  -2.099   1.363   0.021
 C4   N5 #9      C6 #10     H62       3  10   1   5     0      71.446    -0.157  -2.099   1.363   0.021
 N5   C81 #4     N8 #3      C7       10   3  40   1     5     -12.389     0.166   0.000   3.600   0.000
 N5   C81 #4     N8 #3      H8       10   3  40  28     0    -155.147     0.689   0.000   3.900   0.000
 N5   C6 #10     C7 #11     H71      10   1   1   5     0    -138.378     0.336   0.000   0.000   0.427
 N5   C6 #10     C7 #11     H72      10   1   1   5     0      99.092     0.311   0.000   0.000   0.427
 C6   C7 #11     N8 #3      H8        1   1  40  28     0     160.220     0.061   0.000   0.000   0.250
 C9   C10 #13    C11 #14    H111      1   1   1   5     0     179.861     0.000   0.639  -0.630   0.264
 C9   C10 #13    C11 #14    H112      1   1   1   5     0      60.126     0.005   0.639  -0.630   0.264
 C9   C10 #13    C11 #14    H113      1   1   1   5     0     -60.426     0.001   0.639  -0.630   0.264
 C11  C10 #13    C9 #12     H91       1   1   1   5     0     -59.632     0.012   0.639  -0.630   0.264
 C11  C10 #13    C9 #12     H92       1   1   1   5     0      58.030     0.036   0.639  -0.630   0.264
 H8   N8 #3      C7 #11     H71      28  40   1   5     0     -79.136    -0.047   0.000  -0.097   0.203
 H8   N8 #3      C7 #11     H72      28  40   1   5     0      42.668    -0.006   0.000  -0.097   0.203
 H61  C6 #10     C7 #11     H71       5   1   1   5     0     100.922    -0.979   0.284  -1.386   0.314
 H61  C6 #10     C7 #11     H72       5   1   1   5     0     -21.608     0.310   0.284  -1.386   0.314
 H62  C6 #10     C7 #11     H71       5   1   1   5     0     -22.150     0.296   0.284  -1.386   0.314
 H62  C6 #10     C7 #11     H72       5   1   1   5     0    -144.679    -0.237   0.284  -1.386   0.314
 H91  C9 #12     C10 #13    H101      5   1   1   5     0      60.932    -0.848   0.284  -1.386   0.314
 H91  C9 #12     C10 #13    H102      5   1   1   5     0     179.716     0.000   0.284  -1.386   0.314
 H92  C9 #12     C10 #13    H101      5   1   1   5     0     178.594     0.000   0.284  -1.386   0.314
 H92  C9 #12     C10 #13    H102      5   1   1   5     0     -62.623    -0.884   0.284  -1.386   0.314
 H101 C10 #13    C11 #14    H111      5   1   1   5     0      58.374    -0.788   0.284  -1.386   0.314
 H101 C10 #13    C11 #14    H112      5   1   1   5     0     -61.361    -0.857   0.284  -1.386   0.314
 H101 C10 #13    C11 #14    H113      5   1   1   5     0     178.087    -0.001   0.284  -1.386   0.314
 H102 C10 #13    C11 #14    H111      5   1   1   5     0     -58.090    -0.781   0.284  -1.386   0.314
 H102 C10 #13    C11 #14    H112      5   1   1   5     0    -177.825    -0.001   0.284  -1.386   0.314
 H102 C10 #13    C11 #14    H113      5   1   1   5     0      61.623    -0.863   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.2252


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -177.207    15.939    38.971   -23.032  -190.097    -3.049

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       5.250   -0.161    0.038   -0.199    8.833  4.529  0.263 
 N8 #3      S1 #1       4.902   -0.084    0.026   -0.110   20.873  4.358  0.119 
 N8 #3      S2 #2       5.046   -0.063    0.010   -0.073   19.800  4.162  0.130 
 C81 #4     S1 #1       3.936   -0.023    0.463   -0.487  -13.295  4.387  0.120 
 C81 #4     S2 #2       3.850   -0.072    0.383   -0.455  -13.268  4.198  0.129 
 N1 #5      S1 #1       4.433   -0.111    0.084   -0.194   18.604  4.330  0.114 
 C2 #6      S1 #1       3.851    0.041    0.603   -0.561  -19.459  4.387  0.120 
 C2 #6      N8 #3       3.552   -0.020    0.253   -0.273  -45.427  3.938  0.070 
 N3 #7      N8 #3       4.015   -0.067    0.041   -0.108   44.226  3.841  0.072 
 N3 #7      C81 #4      2.663    3.101    4.696   -1.595  -33.979  3.892  0.069 
 C4 #8      S2 #2       3.894   -0.090    0.333   -0.423  -15.250  4.198  0.129 
 C4 #8      N8 #3       3.520   -0.008    0.281   -0.289  -37.197  3.938  0.070 
 C4 #8      N1 #5       2.747    2.233    3.544   -1.311  -38.322  3.892  0.069 
 N5 #9      S2 #2       4.367   -0.120    0.070   -0.190   11.717  4.162  0.130 
 N5 #9      C2 #6       2.612    4.274    6.240   -1.965  -31.527  3.938  0.070 
 C6 #10     S1 #1       3.216    2.354    4.075   -1.721   -8.695  4.372  0.118 
 C6 #10     N1 #5       3.533   -0.035    0.214   -0.250  -13.787  3.867  0.069 
 C6 #10     C2 #6       4.051   -0.066    0.051   -0.117   19.489  3.961  0.068 
 C6 #10     N3 #7       3.735   -0.066    0.108   -0.174  -13.051  3.867  0.069 
 C7 #11     S1 #1       4.672   -0.103    0.050   -0.153   -9.864  4.372  0.118 
 C7 #11     N1 #5       3.543   -0.038    0.208   -0.245  -16.913  3.867  0.069 
 C7 #11     C2 #6       4.496   -0.046    0.013   -0.059   21.621  3.961  0.068 
 C7 #11     C4 #8       3.698   -0.051    0.161   -0.212   15.966  3.961  0.068 
 C9 #12     C81 #4      4.175   -0.062    0.034   -0.096   10.124  3.961  0.068 
 C9 #12     N1 #5       2.958    0.826    1.613   -0.787  -12.589  3.867  0.069 
 C9 #12     N3 #7       3.858   -0.069    0.071   -0.141   -9.689  3.867  0.069 
 C10 #13    C81 #4      4.452   -0.048    0.015   -0.063    0.000  3.961  0.068 
 C10 #13    N1 #5       3.477   -0.016    0.261   -0.277    0.000  3.867  0.069 
 C10 #13    C2 #6       3.257    0.240    0.723   -0.483    0.000  3.961  0.068 
 C10 #13    N3 #7       4.097   -0.062    0.033   -0.095    0.000  3.867  0.069 
 C11 #14    S2 #2       4.146   -0.128    0.142   -0.270    0.000  4.180  0.128 
 H8 #15     N1 #5       2.628   -0.017    0.013   -0.030  -24.592  2.561  0.018 
 H8 #15     C6 #10      3.276   -0.033    0.033   -0.066    8.988  3.276  0.033 
 H61 #16    S1 #1       3.073    0.718    1.257   -0.539    0.000  4.159  0.038 
 H61 #16    N8 #3       3.210   -0.008    0.109   -0.117    0.000  3.563  0.030 
 H61 #16    C81 #4      3.139    0.024    0.166   -0.142    0.000  3.633  0.027 
 H61 #16    C4 #8       2.866    0.206    0.462   -0.256    0.000  3.633  0.027 
 H62 #17    S1 #1       3.324    0.229    0.554   -0.325    0.000  4.159  0.038 
 H62 #17    N8 #3       2.919    0.113    0.330   -0.217    0.000  3.563  0.030 
 H62 #17    C81 #4      2.935    0.137    0.356   -0.219    0.000  3.633  0.027 
 H62 #17    C4 #8       2.940    0.133    0.350   -0.217    0.000  3.633  0.027 
 H71 #18    C81 #4      3.179    0.012    0.143   -0.131    0.000  3.633  0.027 
 H71 #18    N5 #9       3.232   -0.012    0.101   -0.112    0.000  3.563  0.030 
 H71 #18    H8 #15      2.666   -0.019    0.038   -0.057    0.000  2.792  0.021 
 H71 #18    H61 #16     2.836   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H71 #18    H62 #17     2.384    0.121    0.300   -0.180    0.000  2.970  0.022 
 H72 #19    C81 #4      2.894    0.176    0.416   -0.240    0.000  3.633  0.027 
 H72 #19    N5 #9       2.943    0.096    0.302   -0.206    0.000  3.563  0.030 
 H72 #19    H8 #15      2.439    0.010    0.112   -0.102    0.000  2.792  0.021 
 H72 #19    H61 #16     2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 H72 #19    H62 #17     3.032   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H91 #20    C2 #6       3.701   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H91 #20    C11 #14     2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H92 #21    C81 #4      3.764   -0.026    0.017   -0.044    0.000  3.633  0.027 
 H92 #21    N1 #5       2.591    0.552    0.979   -0.428    0.000  3.489  0.031 
 H92 #21    C2 #6       2.890    0.180    0.423   -0.243    0.000  3.633  0.027 
 H92 #21    C11 #14     2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H101 #22   S2 #2       2.949    0.687    1.258   -0.571    0.000  3.929  0.044 
 H101 #22   C2 #6       3.676   -0.027    0.024   -0.051    0.000  3.633  0.027 
 H101 #22   H91 #20     2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H101 #22   H92 #21     3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H102 #23   S2 #2       2.990    0.569    1.090   -0.522    0.000  3.929  0.044 
 H102 #23   C81 #4      3.701   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H102 #23   N1 #5       2.953    0.055    0.239   -0.184    0.000  3.489  0.031 
 H102 #23   C2 #6       2.847    0.229    0.495   -0.267    0.000  3.633  0.027 
 H102 #23   N3 #7       3.543   -0.031    0.026   -0.056    0.000  3.489  0.031 
 H102 #23   H91 #20     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H102 #23   H92 #21     2.547    0.025    0.142   -0.117    0.000  2.970  0.022 
 H111 #24   C9 #12      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H111 #24   H101 #22    2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H111 #24   H102 #23    2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H112 #25   C9 #12      2.773    0.301    0.605   -0.304    0.000  3.599  0.028 
 H112 #25   H91 #20     2.554    0.023    0.138   -0.115    0.000  2.970  0.022 
 H112 #25   H92 #21     3.111   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H112 #25   H101 #22    2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H112 #25   H102 #23    3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H113 #26   C9 #12      2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H113 #26   H91 #20     3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H113 #26   H92 #21     2.573    0.017    0.126   -0.110    0.000  2.970  0.022 
 H113 #26   H101 #22    3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H113 #26   H102 #23    2.495    0.046    0.180   -0.134    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOHYAC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    CL1 #2       12    O1 #3        32    O2 #4        32
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11        1    H2 #12        5
 H3 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5    H9 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    CL1 #2      CL     O1 #3       O2S    O2 #4       O2S 
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CR     H2 #12      HC  
 H3 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC     H9 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.495    CL1 #2    -0.186    O1 #3     -0.650    O2 #4     -0.650
 C1 #5     -0.009    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.143
 C5 #9     -0.150    C6 #10    -0.150    C7 #11     0.143    H2 #12     0.150
 H3 #13     0.150    H5 #14     0.150    H6 #15     0.150    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    CL1 #2     0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     49.52196
 
 Bond Stretching          1.49317
 Angle Bending            3.14184
 Out-of-Plane Bending     0.01682
 Stretch-Bend             0.07037
 Bond Torsion
     Rotatable Bonds     -5.03100
     Ring Bonds           0.05081
     Total Torsion       -4.98019
 Nonbonded
     vdW Repulsion       32.65284
     vdW Attraction     -16.31776
     Net vdW             16.33508
 Electrostatic           33.44488
 
     RMS gradient =  3.16E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      CL1 #2        18   12     0      2.043    2.051   -0.008     0.012     2.808
 S1 #1      O1 #3         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      O2 #4         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      C1 #5         18   37     0      1.769    1.770   -0.001     0.000     3.281
 C1 #5      C2 #6         37   37     0      1.397    1.374    0.023     0.208     5.573
 C1 #5      C6 #10        37   37     0      1.397    1.374    0.023     0.208     5.573
 C2 #6      C3 #7         37   37     0      1.396    1.374    0.022     0.182     5.573
 C2 #6      H2 #12        37    5     0      1.088    1.084    0.004     0.007     5.306
 C3 #7      C4 #8         37   37     0      1.402    1.374    0.028     0.290     5.573
 C3 #7      H3 #13        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #8      C5 #9         37   37     0      1.402    1.374    0.028     0.290     5.573
 C4 #8      C7 #11        37    1     0      1.501    1.486    0.015     0.080     4.957
 C5 #9      C6 #10        37   37     0      1.396    1.374    0.022     0.182     5.573
 C5 #9      H5 #14        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #10     H6 #15        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #11     H7 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #11     H8 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #11     H9 #18         1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.4932


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  S1 #1      O1    12   18   32    0     106.008    103.959      2.049      0.144      1.584
 CL1  S1 #1      O2    12   18   32    0     106.008    103.959      2.049      0.144      1.584
 CL1  S1 #1      C1    12   18   37    0     101.530     98.976      2.554      0.193      1.376
 O1   S1 #1      O2    32   18   32    0     122.768    120.924      1.844      0.116      1.569
 O1   S1 #1      C1    32   18   37    0     109.181    105.280      3.901      0.486      1.497
 O2   S1 #1      C1    32   18   37    0     109.181    105.280      3.901      0.486      1.497
 S1   C1 #5      C2    18   37   37    0     119.638    113.991      5.647      0.691      1.029
 S1   C1 #5      C6    18   37   37    0     119.638    113.991      5.647      0.691      1.029
 C2   C1 #5      C6    37   37   37    0     120.701    119.977      0.724      0.008      0.669
 C1   C2 #6      C3    37   37   37    0     119.470    119.977     -0.507      0.004      0.669
 C1   C2 #6      H2    37   37    5    0     121.038    120.571      0.467      0.003      0.563
 C3   C2 #6      H2    37   37    5    0     119.492    120.571     -1.079      0.014      0.563
 C2   C3 #7      C4    37   37   37    0     120.479    119.977      0.502      0.004      0.669
 C2   C3 #7      H3    37   37    5    0     119.295    120.571     -1.276      0.020      0.563
 C4   C3 #7      H3    37   37    5    0     120.224    120.571     -0.347      0.001      0.563
 C3   C4 #8      C5    37   37   37    0     119.386    119.977     -0.591      0.005      0.669
 C3   C4 #8      C7    37   37    1    0     120.286    120.419     -0.133      0.000      0.803
 C5   C4 #8      C7    37   37    1    0     120.285    120.419     -0.134      0.000      0.803
 C4   C5 #9      C6    37   37   37    0     120.479    119.977      0.502      0.004      0.669
 C4   C5 #9      H5    37   37    5    0     120.224    120.571     -0.347      0.001      0.563
 C6   C5 #9      H5    37   37    5    0     119.295    120.571     -1.276      0.020      0.563
 C1   C6 #10     C5    37   37   37    0     119.470    119.977     -0.507      0.004      0.669
 C1   C6 #10     H6    37   37    5    0     121.037    120.571      0.466      0.003      0.563
 C5   C6 #10     H6    37   37    5    0     119.492    120.571     -1.079      0.014      0.563
 C4   C7 #11     H7    37    1    5    0     110.893    109.491      1.402      0.027      0.627
 C4   C7 #11     H8    37    1    5    0     110.894    109.491      1.403      0.027      0.627
 C4   C7 #11     H9    37    1    5    0     109.963    109.491      0.472      0.003      0.627
 H7   C7 #11     H8     5    1    5    0     107.230    108.836     -1.606      0.030      0.516
 H7   C7 #11     H9     5    1    5    0     108.892    108.836      0.056      0.000      0.516
 H8   C7 #11     H9     5    1    5    0     108.893    108.836      0.057      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.1418


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  S1 #1      O1    12   18   32    0     106.008      2.049     -0.008     -0.010      0.250
 O1   S1 #1      CL1   32   18   12    0     106.008      2.049     -0.002     -0.003      0.250
 CL1  S1 #1      O2    12   18   32    0     106.008      2.049     -0.008     -0.010      0.250
 O2   S1 #1      CL1   32   18   12    0     106.008      2.049     -0.002     -0.002      0.250
 CL1  S1 #1      C1    12   18   37    0     101.530      2.554     -0.008     -0.012      0.250
 C1   S1 #1      CL1   37   18   12    0     101.530      2.554     -0.001     -0.001      0.250
 O1   S1 #1      O2    32   18   32    0     122.768      1.844     -0.002     -0.004      0.404
 O2   S1 #1      O1    32   18   32    0     122.768      1.844     -0.002     -0.004      0.404
 O1   S1 #1      C1    32   18   37    0     109.181      3.901     -0.002     -0.006      0.300
 C1   S1 #1      O1    37   18   32    0     109.181      3.901     -0.001     -0.002      0.300
 O2   S1 #1      C1    32   18   37    0     109.181      3.901     -0.002     -0.006      0.300
 C1   S1 #1      O2    37   18   32    0     109.181      3.901     -0.001     -0.002      0.300
 S1   C1 #5      C2    18   37   37    0     119.638      5.647     -0.001     -0.005      0.500
 C2   C1 #5      S1    37   37   18    0     119.638      5.647      0.023      0.099      0.300
 S1   C1 #5      C6    18   37   37    0     119.638      5.647     -0.001     -0.005      0.500
 C6   C1 #5      S1    37   37   18    0     119.638      5.647      0.023      0.099      0.300
 C2   C1 #5      C6    37   37   37    0     120.701      0.724      0.023     -0.017     -0.411
 C6   C1 #5      C2    37   37   37    0     120.701      0.724      0.023     -0.017     -0.411
 C1   C2 #6      C3    37   37   37    0     119.470     -0.507      0.023      0.012     -0.411
 C3   C2 #6      C1    37   37   37    0     119.470     -0.507      0.022      0.011     -0.411
 C1   C2 #6      H2    37   37    5    0     121.038      0.467      0.023      0.007      0.250
 H2   C2 #6      C1     5   37   37    0     121.038      0.467      0.004      0.001      0.279
 C3   C2 #6      H2    37   37    5    0     119.492     -1.079      0.022     -0.015      0.250
 H2   C2 #6      C3     5   37   37    0     119.492     -1.079      0.004     -0.003      0.279
 C2   C3 #7      C4    37   37   37    0     120.479      0.502      0.022     -0.011     -0.411
 C4   C3 #7      C2    37   37   37    0     120.479      0.502      0.028     -0.014     -0.411
 C2   C3 #7      H3    37   37    5    0     119.295     -1.276      0.022     -0.017      0.250
 H3   C3 #7      C2     5   37   37    0     119.295     -1.276      0.005     -0.004      0.279
 C4   C3 #7      H3    37   37    5    0     120.224     -0.347      0.028     -0.006      0.250
 H3   C3 #7      C4     5   37   37    0     120.224     -0.347      0.005     -0.001      0.279
 C3   C4 #8      C5    37   37   37    0     119.386     -0.591      0.028      0.017     -0.411
 C5   C4 #8      C3    37   37   37    0     119.386     -0.591      0.028      0.017     -0.411
 C3   C4 #8      C7    37   37    1    0     120.286     -0.133      0.028     -0.003      0.311
 C7   C4 #8      C3     1   37   37    0     120.286     -0.133      0.015     -0.002      0.485
 C5   C4 #8      C7    37   37    1    0     120.285     -0.134      0.028     -0.003      0.311
 C7   C4 #8      C5     1   37   37    0     120.285     -0.134      0.015     -0.002      0.485
 C4   C5 #9      C6    37   37   37    0     120.479      0.502      0.028     -0.014     -0.411
 C6   C5 #9      C4    37   37   37    0     120.479      0.502      0.022     -0.011     -0.411
 C4   C5 #9      H5    37   37    5    0     120.224     -0.347      0.028     -0.006      0.250
 H5   C5 #9      C4     5   37   37    0     120.224     -0.347      0.005     -0.001      0.279
 C6   C5 #9      H5    37   37    5    0     119.295     -1.276      0.022     -0.017      0.250
 H5   C5 #9      C6     5   37   37    0     119.295     -1.276      0.005     -0.004      0.279
 C1   C6 #10     C5    37   37   37    0     119.470     -0.507      0.023      0.012     -0.411
 C5   C6 #10     C1    37   37   37    0     119.470     -0.507      0.022      0.011     -0.411
 C1   C6 #10     H6    37   37    5    0     121.037      0.466      0.023      0.007      0.250
 H6   C6 #10     C1     5   37   37    0     121.037      0.466      0.004      0.001      0.279
 C5   C6 #10     H6    37   37    5    0     119.492     -1.079      0.022     -0.015      0.250
 H6   C6 #10     C5     5   37   37    0     119.492     -1.079      0.004     -0.003      0.279
 C4   C7 #11     H7    37    1    5    0     110.893      1.402      0.015      0.015      0.287
 H7   C7 #11     C4     5    1   37    0     110.893      1.402      0.002      0.001      0.074
 C4   C7 #11     H8    37    1    5    0     110.894      1.403      0.015      0.015      0.287
 H8   C7 #11     C4     5    1   37    0     110.894      1.403      0.002      0.001      0.074
 C4   C7 #11     H9    37    1    5    0     109.963      0.472      0.015      0.005      0.287
 H9   C7 #11     C4     5    1   37    0     109.963      0.472      0.001      0.000      0.074
 H7   C7 #11     H8     5    1    5    0     107.230     -1.606      0.002     -0.001      0.115
 H8   C7 #11     H7     5    1    5    0     107.230     -1.606      0.002     -0.001      0.115
 H7   C7 #11     H9     5    1    5    0     108.892      0.056      0.002      0.000      0.115
 H9   C7 #11     H7     5    1    5    0     108.892      0.056      0.001      0.000      0.115
 H8   C7 #11     H9     5    1    5    0     108.893      0.057      0.002      0.000      0.115
 H9   C7 #11     H8     5    1    5    0     108.893      0.057      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0704


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C6 #10        18 37 37 37        -1.515       0.002      0.035
 S1   C1   C6   C2 #6         18 37 37 37         1.515       0.002      0.035
 C2   C1   C6   S1 #1         37 37 37 18        -1.531       0.002      0.035
 C1   C2   C3   H2 #12        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #7         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #5         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #13        37 37 37  5         0.301       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37        -0.298       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37         0.300       0.000      0.015
 C3   C4   C5   C7 #11        37 37 37  1        -2.061       0.004      0.040
 C3   C4   C7   C5 #9         37 37  1 37         2.080       0.004      0.040
 C5   C4   C7   C3 #7         37 37  1 37        -2.080       0.004      0.040
 C4   C5   C6   H5 #14        37 37 37  5         0.301       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37        -0.300       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37         0.298       0.000      0.015
 C1   C6   C5   H6 #15        37 37 37  5         0.000       0.000      0.015
 C1   C6   H6   C5 #9         37 37  5 37         0.000       0.000      0.015
 C5   C6   H6   C1 #5         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0168


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C2 #6      C3       18  37  37  37     0     179.170     0.001   0.000   7.000   0.000
 S1   C1 #5      C2 #6      H2       18  37  37   5     0      -0.893     0.002   0.000   7.000   0.000
 S1   C1 #5      C6 #10     C5       18  37  37  37     0    -179.170     0.001   0.000   7.000   0.000
 S1   C1 #5      C6 #10     H6       18  37  37   5     0       0.893     0.002   0.000   7.000   0.000
 CL1  S1 #1      C1 #5      C2       12  18  37  37     0      90.872    -1.357   0.000  -1.200  -0.300
 CL1  S1 #1      C1 #5      C6       12  18  37  37     0     -90.872    -1.357   0.000  -1.200  -0.300
 O1   S1 #1      C1 #5      C2       32  18  37  37     0     -20.780    -0.735  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #5      C6       32  18  37  37     0     157.477    -0.337  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #5      C2       32  18  37  37     0    -157.478    -0.337  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #5      C6       32  18  37  37     0      20.779    -0.735  -0.173  -0.965  -0.610
 C1   C2 #6      C3 #7      C4       37  37  37  37     0      -0.958     0.002   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0     179.388     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.957     0.002   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H5       37  37  37   5     0    -179.388     0.001   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -0.932     0.002   0.000   7.000   0.000
 C2   C1 #5      C6 #10     H6       37  37  37   5     0     179.130     0.002   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0       0.984     0.002   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C7       37  37  37   1     0     178.597     0.004   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       0.932     0.002   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.984     0.002   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5       37  37  37   5     0     179.364     0.001   0.000   7.000   0.000
 C3   C4 #8      C7 #11     H7       37  37   1   5     0      31.695     0.062   0.000  -0.420   0.391
 C3   C4 #8      C7 #11     H8       37  37   1   5     0     150.714     0.088   0.000  -0.420   0.391
 C3   C4 #8      C7 #11     H9       37  37   1   5     0     -88.795    -0.237   0.000  -0.420   0.391
 C4   C3 #7      C2 #6      H2       37  37  37   5     0     179.104     0.002   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       37  37  37   5     0    -179.104     0.002   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0    -179.364     0.001   0.000   7.000   0.000
 C5   C4 #8      C7 #11     H7       37  37   1   5     0    -150.714     0.088   0.000  -0.420   0.391
 C5   C4 #8      C7 #11     H8       37  37   1   5     0     -31.695     0.062   0.000  -0.420   0.391
 C5   C4 #8      C7 #11     H9       37  37   1   5     0      88.796    -0.237   0.000  -0.420   0.391
 C6   C1 #5      C2 #6      H2       37  37  37   5     0    -179.131     0.002   0.000   7.000   0.000
 C6   C5 #9      C4 #8      C7       37  37  37   1     0    -178.597     0.004   0.000   7.000   0.000
 C7   C4 #8      C3 #7      H3        1  37  37   5     0      -1.751     0.007   0.000   7.000   0.000
 C7   C4 #8      C5 #9      H5        1  37  37   5     0       1.751     0.007   0.000   7.000   0.000
 H2   C2 #6      C3 #7      H3        5  37  37   5     0      -0.550     0.001   0.000   7.000   0.000
 H5   C5 #9      C6 #10     H6        5  37  37   5     0       0.551     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -4.9802


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    44.749    16.335    32.653   -16.318    33.445    -5.031

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #6      CL1 #2      3.713   -0.024    0.533   -0.556    1.847  4.142  0.136 
 C2 #6      O1 #3       2.977    0.958    1.769   -0.811    8.023  3.955  0.064 
 C2 #6      O2 #4       3.877   -0.064    0.083   -0.146    6.183  3.955  0.064 
 C3 #7      S1 #1       4.042   -0.133    0.160   -0.293  -13.650  4.100  0.133 
 C3 #7      CL1 #2      4.879   -0.077    0.016   -0.093    1.880  4.142  0.136 
 C3 #7      O1 #3       4.357   -0.050    0.018   -0.068    7.346  3.955  0.064 
 C4 #8      S1 #1       4.563   -0.099    0.033   -0.132  -15.442  4.100  0.133 
 C4 #8      C1 #5       2.794    3.967    5.821   -1.854    0.113  4.193  0.068 
 C5 #9      S1 #1       4.042   -0.133    0.160   -0.293  -13.650  4.100  0.133 
 C5 #9      CL1 #2      4.879   -0.077    0.016   -0.093    1.880  4.142  0.136 
 C5 #9      O2 #4       4.357   -0.050    0.018   -0.068    7.346  3.955  0.064 
 C5 #9      C2 #6       2.798    3.922    5.763   -1.840    1.968  4.193  0.068 
 C6 #10     CL1 #2      3.713   -0.024    0.533   -0.556    1.847  4.142  0.136 
 C6 #10     O1 #3       3.877   -0.064    0.083   -0.146    6.183  3.955  0.064 
 C6 #10     O2 #4       2.977    0.958    1.769   -0.811    8.023  3.955  0.064 
 C6 #10     C3 #7       2.798    3.922    5.763   -1.840    1.968  4.193  0.068 
 C7 #11     C1 #5       4.295   -0.061    0.034   -0.094   -0.099  4.075  0.067 
 C7 #11     C2 #6       3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C7 #11     C6 #10      3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 H2 #12     S1 #1       2.897    0.356    0.835   -0.479   18.949  3.643  0.054 
 H2 #12     CL1 #2      3.771   -0.052    0.043   -0.095   -2.425  3.713  0.053 
 H2 #12     O1 #3       2.609    0.342    0.702   -0.361  -12.176  3.368  0.034 
 H2 #12     C4 #8       3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H2 #12     C5 #9       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H2 #12     C6 #10      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H3 #13     C1 #5       3.396   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H3 #13     C5 #9       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H3 #13     C6 #10      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H3 #13     C7 #11      2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H3 #13     H2 #12      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H5 #14     C1 #5       3.396   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H5 #14     C2 #6       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H5 #14     C3 #7       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H5 #14     C7 #11      2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H6 #15     S1 #1       2.897    0.356    0.835   -0.479   18.949  3.643  0.054 
 H6 #15     CL1 #2      3.771   -0.052    0.043   -0.095   -2.425  3.713  0.053 
 H6 #15     O2 #4       2.609    0.342    0.702   -0.361  -12.176  3.368  0.034 
 H6 #15     C2 #6       3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H6 #15     C3 #7       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H6 #15     C4 #8       3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H6 #15     H5 #14      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H7 #16     C2 #6       4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H7 #16     C3 #7       2.675    0.800    1.268   -0.468    0.000  3.793  0.025 
 H7 #16     C5 #9       3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H7 #16     H3 #13      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H8 #17     C3 #7       3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H8 #17     C5 #9       2.675    0.800    1.268   -0.468    0.000  3.793  0.025 
 H8 #17     C6 #10      4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H8 #17     H5 #14      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H9 #18     C3 #7       3.023    0.156    0.371   -0.214    0.000  3.793  0.025 
 H9 #18     C5 #9       3.023    0.156    0.371   -0.214    0.000  3.793  0.025 
 H9 #18     H3 #13      3.141   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H9 #18     H5 #14      3.141   -0.019    0.010   -0.030    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOJBEL

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S3 #1        17    O1 #2         6    O11 #3        7    C2 #4         1
 C4 #5         1    C5 #6         1    C6 #7         1    C7 #8         1
 C8 #9         1    C9 #10        1    C10 #11       1    H101 #12      5
 H102 #13      5    H103 #14      5    H81 #15       5    H82 #16       5
 H61 #17       5    H62 #18       5    H31 #19       5    H71 #20       5
 H91 #21       5    H92 #22       5    H51 #23       5    H52 #24       5
 H111 #25      5    H112 #26      5    H113 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S3 #1       S=O    O1 #2       OR     O11 #3      O=S    C2 #4       CR  
 C4 #5       CR     C5 #6       CR     C6 #7       CR     C7 #8       CR  
 C8 #9       CR     C9 #10      CR     C10 #11     CR     H101 #12    HC  
 H102 #13    HC     H103 #14    HC     H81 #15     HC     H82 #16     HC  
 H61 #17     HC     H62 #18     HC     H31 #19     HC     H71 #20     HC  
 H91 #21     HC     H92 #22     HC     H51 #23     HC     H52 #24     HC  
 H111 #25    HC     H112 #26    HC     H113 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S3 #1      0.113    O1 #2     -0.560    O11 #3    -0.500    C2 #4      0.474
 C4 #5      0.194    C5 #6      0.000    C6 #7      0.280    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    H101 #12   0.000
 H102 #13   0.000    H103 #14   0.000    H81 #15    0.000    H82 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H31 #19    0.000    H71 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H51 #23    0.000    H52 #24    0.000
 H111 #25   0.000    H112 #26   0.000    H113 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S3 #1      0.000    O1 #2      0.000    O11 #3     0.000    C2 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    H101 #12   0.000
 H102 #13   0.000    H103 #14   0.000    H81 #15    0.000    H82 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H31 #19    0.000    H71 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H51 #23    0.000    H52 #24    0.000
 H111 #25   0.000    H112 #26   0.000    H113 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.83602
 
 Bond Stretching          0.95043
 Angle Bending            3.26430
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.41309
 Bond Torsion
     Rotatable Bonds     -6.66867
     Ring Bonds          -0.40853
     Total Torsion       -7.07720
 Nonbonded
     vdW Repulsion       34.28984
     vdW Attraction     -22.18975
     Net vdW             12.10009
 Electrostatic            3.18531
 
     RMS gradient =  1.13E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S3 #1      O11 #3        17    7     0      1.501    1.500    0.001     0.000     8.770
 S3 #1      C2 #4         17    1     0      1.826    1.813    0.013     0.035     2.841
 S3 #1      C4 #5         17    1     0      1.831    1.813    0.018     0.066     2.841
 O1 #2      C2 #4          6    1     0      1.428    1.418    0.010     0.036     5.047
 O1 #2      C6 #7          6    1     0      1.421    1.418    0.003     0.003     5.047
 C2 #4      C10 #11        1    1     0      1.521    1.508    0.013     0.049     4.258
 C2 #4      H31 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #5      C5 #6          1    1     0      1.531    1.508    0.023     0.153     4.258
 C4 #5      C7 #8          1    1     0      1.538    1.508    0.030     0.261     4.258
 C4 #5      H71 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #6      C6 #7          1    1     0      1.522    1.508    0.014     0.060     4.258
 C5 #6      H61 #17        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #6      H62 #18        1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #7      H51 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #7      H52 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      C8 #9          1    1     0      1.533    1.508    0.025     0.180     4.258
 C7 #8      H81 #15        1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #8      H82 #16        1    5     0      1.098    1.093    0.005     0.008     4.766
 C8 #9      C9 #10         1    1     0      1.521    1.508    0.013     0.053     4.258
 C8 #9      H91 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #9      H92 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #10     H101 #12       1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #10     H102 #13       1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #10     H103 #14       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #11    H111 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #11    H112 #26       1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #11    H113 #27       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.9504


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O11  S3 #1      C2     7   17    1    0     109.348    107.104      2.244      0.153      1.408
 O11  S3 #1      C4     7   17    1    0     108.137    107.104      1.033      0.033      1.408
 C2   S3 #1      C4     1   17    1    0      95.148     93.266      1.882      0.108      1.415
 C2   O1 #2      C6     1    6    1    0     113.487    106.926      6.561      1.078      1.197
 S3   C2 #4      O1    17    1    6    0     111.808    108.655      3.153      0.287      1.348
 S3   C2 #4      C10   17    1    1    0     109.610    108.578      1.032      0.025      1.089
 S3   C2 #4      H31   17    1    5    0     108.328    107.944      0.384      0.002      0.634
 O1   C2 #4      C10    6    1    1    0     107.974    108.133     -0.159      0.001      0.992
 O1   C2 #4      H31    6    1    5    0     109.973    108.577      1.396      0.033      0.781
 C10  C2 #4      H31    1    1    5    0     109.117    110.549     -1.432      0.029      0.636
 S3   C4 #5      C5    17    1    1    0     110.026    108.578      1.448      0.050      1.089
 S3   C4 #5      C7    17    1    1    0     110.559    108.578      1.981      0.092      1.089
 S3   C4 #5      H71   17    1    5    0     106.903    107.944     -1.041      0.015      0.634
 C5   C4 #5      C7     1    1    1    0     110.591    109.608      0.983      0.018      0.851
 C5   C4 #5      H71    1    1    5    0     109.527    110.549     -1.022      0.015      0.636
 C7   C4 #5      H71    1    1    5    0     109.155    110.549     -1.394      0.027      0.636
 C4   C5 #6      C6     1    1    1    0     111.573    109.608      1.965      0.071      0.851
 C4   C5 #6      H61    1    1    5    0     109.881    110.549     -0.668      0.006      0.636
 C4   C5 #6      H62    1    1    5    0     109.960    110.549     -0.589      0.005      0.636
 C6   C5 #6      H61    1    1    5    0     108.702    110.549     -1.847      0.048      0.636
 C6   C5 #6      H62    1    1    5    0     109.270    110.549     -1.279      0.023      0.636
 H61  C5 #6      H62    5    1    5    0     107.350    108.836     -1.486      0.025      0.516
 O1   C6 #7      C5     6    1    1    0     111.661    108.133      3.528      0.264      0.992
 O1   C6 #7      H51    6    1    5    0     109.806    108.577      1.229      0.026      0.781
 O1   C6 #7      H52    6    1    5    0     107.268    108.577     -1.309      0.030      0.781
 C5   C6 #7      H51    1    1    5    0     111.493    110.549      0.944      0.012      0.636
 C5   C6 #7      H52    1    1    5    0     109.261    110.549     -1.288      0.023      0.636
 H51  C6 #7      H52    5    1    5    0     107.158    108.836     -1.678      0.032      0.516
 C4   C7 #8      C8     1    1    1    0     113.221    109.608      3.613      0.237      0.851
 C4   C7 #8      H81    1    1    5    0     110.452    110.549     -0.097      0.000      0.636
 C4   C7 #8      H82    1    1    5    0     108.781    110.549     -1.768      0.044      0.636
 C8   C7 #8      H81    1    1    5    0     109.518    110.549     -1.031      0.015      0.636
 C8   C7 #8      H82    1    1    5    0     108.071    110.549     -2.478      0.087      0.636
 H81  C7 #8      H82    5    1    5    0     106.548    108.836     -2.288      0.060      0.516
 C7   C8 #9      C9     1    1    1    0     111.332    109.608      1.724      0.055      0.851
 C7   C8 #9      H91    1    1    5    0     110.669    110.549      0.120      0.000      0.636
 C7   C8 #9      H92    1    1    5    0     109.791    110.549     -0.758      0.008      0.636
 C9   C8 #9      H91    1    1    5    0     108.612    110.549     -1.937      0.053      0.636
 C9   C8 #9      H92    1    1    5    0     109.050    110.549     -1.499      0.032      0.636
 H91  C8 #9      H92    5    1    5    0     107.283    108.836     -1.553      0.028      0.516
 C8   C9 #10     H101   1    1    5    0     110.246    110.549     -0.303      0.001      0.636
 C8   C9 #10     H102   1    1    5    0     110.973    110.549      0.424      0.002      0.636
 C8   C9 #10     H103   1    1    5    0     111.033    110.549      0.484      0.003      0.636
 H101 C9 #10     H102   5    1    5    0     108.097    108.836     -0.739      0.006      0.516
 H101 C9 #10     H103   5    1    5    0     108.053    108.836     -0.783      0.007      0.516
 H102 C9 #10     H103   5    1    5    0     108.332    108.836     -0.504      0.003      0.516
 C2   C10 #11    H111   1    1    5    0     111.677    110.549      1.128      0.018      0.636
 C2   C10 #11    H112   1    1    5    0     110.263    110.549     -0.286      0.001      0.636
 C2   C10 #11    H113   1    1    5    0     111.317    110.549      0.768      0.008      0.636
 H111 C10 #11    H112   5    1    5    0     108.470    108.836     -0.366      0.002      0.516
 H111 C10 #11    H113   5    1    5    0     108.376    108.836     -0.460      0.002      0.516
 H112 C10 #11    H113   5    1    5    0     106.558    108.836     -2.278      0.060      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.2643


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O11  S3 #1      C2     7   17    1    0     109.348      2.244      0.001      0.001      0.300
 C2   S3 #1      O11    1   17    7    0     109.348      2.244      0.013      0.023      0.300
 O11  S3 #1      C4     7   17    1    0     108.137      1.033      0.001      0.001      0.300
 C4   S3 #1      O11    1   17    7    0     108.137      1.033      0.018      0.014      0.300
 C2   S3 #1      C4     1   17    1    0      95.148      1.882      0.013      0.019      0.300
 C4   S3 #1      C2     1   17    1    0      95.148      1.882      0.018      0.026      0.300
 C2   O1 #2      C6     1    6    1    0     113.487      6.561      0.010      0.051      0.309
 C6   O1 #2      C2     1    6    1    0     113.487      6.561      0.003      0.015      0.309
 S3   C2 #4      O1    17    1    6    0     111.808      3.153      0.013      0.053      0.500
 O1   C2 #4      S3     6    1   17    0     111.808      3.153      0.010      0.024      0.300
 S3   C2 #4      C10   17    1    1    0     109.610      1.032      0.013      0.017      0.500
 C10  C2 #4      S3     1    1   17    0     109.610      1.032      0.013      0.010      0.300
 S3   C2 #4      H31   17    1    5    0     108.328      0.384      0.013      0.005      0.350
 H31  C2 #4      S3     5    1   17    0     108.328      0.384      0.003      0.000      0.050
 O1   C2 #4      C10    6    1    1    0     107.974     -0.159      0.010     -0.002      0.417
 C10  C2 #4      O1     1    1    6    0     107.974     -0.159      0.013     -0.001      0.173
 O1   C2 #4      H31    6    1    5    0     109.973      1.396      0.010      0.015      0.436
 H31  C2 #4      O1     5    1    6    0     109.973      1.396      0.003      0.000      0.013
 C10  C2 #4      H31    1    1    5    0     109.117     -1.432      0.013     -0.010      0.227
 H31  C2 #4      C10    5    1    1    0     109.117     -1.432      0.003     -0.001      0.070
 S3   C4 #5      C5    17    1    1    0     110.026      1.448      0.018      0.033      0.500
 C5   C4 #5      S3     1    1   17    0     110.026      1.448      0.023      0.025      0.300
 S3   C4 #5      C7    17    1    1    0     110.559      1.981      0.018      0.046      0.500
 C7   C4 #5      S3     1    1   17    0     110.559      1.981      0.030      0.045      0.300
 S3   C4 #5      H71   17    1    5    0     106.903     -1.041      0.018     -0.017      0.350
 H71  C4 #5      S3     5    1   17    0     106.903     -1.041      0.004      0.000      0.050
 C5   C4 #5      C7     1    1    1    0     110.591      0.983      0.023      0.012      0.206
 C7   C4 #5      C5     1    1    1    0     110.591      0.983      0.030      0.015      0.206
 C5   C4 #5      H71    1    1    5    0     109.527     -1.022      0.023     -0.013      0.227
 H71  C4 #5      C5     5    1    1    0     109.527     -1.022      0.004     -0.001      0.070
 C7   C4 #5      H71    1    1    5    0     109.155     -1.394      0.030     -0.024      0.227
 H71  C4 #5      C7     5    1    1    0     109.155     -1.394      0.004     -0.001      0.070
 C4   C5 #6      C6     1    1    1    0     111.573      1.965      0.023      0.023      0.206
 C6   C5 #6      C4     1    1    1    0     111.573      1.965      0.014      0.014      0.206
 C4   C5 #6      H61    1    1    5    0     109.881     -0.668      0.023     -0.009      0.227
 H61  C5 #6      C4     5    1    1    0     109.881     -0.668      0.003      0.000      0.070
 C4   C5 #6      H62    1    1    5    0     109.960     -0.589      0.023     -0.008      0.227
 H62  C5 #6      C4     5    1    1    0     109.960     -0.589      0.004      0.000      0.070
 C6   C5 #6      H61    1    1    5    0     108.702     -1.847      0.014     -0.015      0.227
 H61  C5 #6      C6     5    1    1    0     108.702     -1.847      0.003     -0.001      0.070
 C6   C5 #6      H62    1    1    5    0     109.270     -1.279      0.014     -0.010      0.227
 H62  C5 #6      C6     5    1    1    0     109.270     -1.279      0.004     -0.001      0.070
 H61  C5 #6      H62    5    1    5    0     107.350     -1.486      0.003     -0.001      0.115
 H62  C5 #6      H61    5    1    5    0     107.350     -1.486      0.004     -0.002      0.115
 O1   C6 #7      C5     6    1    1    0     111.661      3.528      0.003      0.011      0.417
 C5   C6 #7      O1     1    1    6    0     111.661      3.528      0.014      0.022      0.173
 O1   C6 #7      H51    6    1    5    0     109.806      1.229      0.003      0.004      0.436
 H51  C6 #7      O1     5    1    6    0     109.806      1.229      0.003      0.000      0.013
 O1   C6 #7      H52    6    1    5    0     107.268     -1.309      0.003     -0.004      0.436
 H52  C6 #7      O1     5    1    6    0     107.268     -1.309      0.002      0.000      0.013
 C5   C6 #7      H51    1    1    5    0     111.493      0.944      0.014      0.008      0.227
 H51  C6 #7      C5     5    1    1    0     111.493      0.944      0.003      0.001      0.070
 C5   C6 #7      H52    1    1    5    0     109.261     -1.288      0.014     -0.010      0.227
 H52  C6 #7      C5     5    1    1    0     109.261     -1.288      0.002      0.000      0.070
 H51  C6 #7      H52    5    1    5    0     107.158     -1.678      0.003     -0.002      0.115
 H52  C6 #7      H51    5    1    5    0     107.158     -1.678      0.002     -0.001      0.115
 C4   C7 #8      C8     1    1    1    0     113.221      3.613      0.030      0.056      0.206
 C8   C7 #8      C4     1    1    1    0     113.221      3.613      0.025      0.046      0.206
 C4   C7 #8      H81    1    1    5    0     110.452     -0.097      0.030     -0.002      0.227
 H81  C7 #8      C4     5    1    1    0     110.452     -0.097      0.005      0.000      0.070
 C4   C7 #8      H82    1    1    5    0     108.781     -1.768      0.030     -0.030      0.227
 H82  C7 #8      C4     5    1    1    0     108.781     -1.768      0.005     -0.002      0.070
 C8   C7 #8      H81    1    1    5    0     109.518     -1.031      0.025     -0.015      0.227
 H81  C7 #8      C8     5    1    1    0     109.518     -1.031      0.005     -0.001      0.070
 C8   C7 #8      H82    1    1    5    0     108.071     -2.478      0.025     -0.035      0.227
 H82  C7 #8      C8     5    1    1    0     108.071     -2.478      0.005     -0.002      0.070
 H81  C7 #8      H82    5    1    5    0     106.548     -2.288      0.005     -0.003      0.115
 H82  C7 #8      H81    5    1    5    0     106.548     -2.288      0.005     -0.003      0.115
 C7   C8 #9      C9     1    1    1    0     111.332      1.724      0.025      0.022      0.206
 C9   C8 #9      C7     1    1    1    0     111.332      1.724      0.013      0.012      0.206
 C7   C8 #9      H91    1    1    5    0     110.669      0.120      0.025      0.002      0.227
 H91  C8 #9      C7     5    1    1    0     110.669      0.120      0.002      0.000      0.070
 C7   C8 #9      H92    1    1    5    0     109.791     -0.758      0.025     -0.011      0.227
 H92  C8 #9      C7     5    1    1    0     109.791     -0.758      0.003      0.000      0.070
 C9   C8 #9      H91    1    1    5    0     108.612     -1.937      0.013     -0.015      0.227
 H91  C8 #9      C9     5    1    1    0     108.612     -1.937      0.002     -0.001      0.070
 C9   C8 #9      H92    1    1    5    0     109.050     -1.499      0.013     -0.011      0.227
 H92  C8 #9      C9     5    1    1    0     109.050     -1.499      0.003     -0.001      0.070
 H91  C8 #9      H92    5    1    5    0     107.283     -1.553      0.002     -0.001      0.115
 H92  C8 #9      H91    5    1    5    0     107.283     -1.553      0.003     -0.001      0.115
 C8   C9 #10     H101   1    1    5    0     110.246     -0.303      0.013     -0.002      0.227
 H101 C9 #10     C8     5    1    1    0     110.246     -0.303      0.001      0.000      0.070
 C8   C9 #10     H102   1    1    5    0     110.973      0.424      0.013      0.003      0.227
 H102 C9 #10     C8     5    1    1    0     110.973      0.424      0.002      0.000      0.070
 C8   C9 #10     H103   1    1    5    0     111.033      0.484      0.013      0.004      0.227
 H103 C9 #10     C8     5    1    1    0     111.033      0.484      0.002      0.000      0.070
 H101 C9 #10     H102   5    1    5    0     108.097     -0.739      0.001      0.000      0.115
 H102 C9 #10     H101   5    1    5    0     108.097     -0.739      0.002      0.000      0.115
 H101 C9 #10     H103   5    1    5    0     108.053     -0.783      0.001      0.000      0.115
 H103 C9 #10     H101   5    1    5    0     108.053     -0.783      0.002      0.000      0.115
 H102 C9 #10     H103   5    1    5    0     108.332     -0.504      0.002      0.000      0.115
 H103 C9 #10     H102   5    1    5    0     108.332     -0.504      0.002      0.000      0.115
 C2   C10 #11    H111   1    1    5    0     111.677      1.128      0.013      0.008      0.227
 H111 C10 #11    C2     5    1    1    0     111.677      1.128      0.002      0.000      0.070
 C2   C10 #11    H112   1    1    5    0     110.263     -0.286      0.013     -0.002      0.227
 H112 C10 #11    C2     5    1    1    0     110.263     -0.286      0.002      0.000      0.070
 C2   C10 #11    H113   1    1    5    0     111.317      0.768      0.013      0.006      0.227
 H113 C10 #11    C2     5    1    1    0     111.317      0.768      0.003      0.000      0.070
 H111 C10 #11    H112   5    1    5    0     108.470     -0.366      0.002      0.000      0.115
 H112 C10 #11    H111   5    1    5    0     108.470     -0.366      0.002      0.000      0.115
 H111 C10 #11    H113   5    1    5    0     108.376     -0.460      0.002      0.000      0.115
 H113 C10 #11    H111   5    1    5    0     108.376     -0.460      0.003      0.000      0.115
 H112 C10 #11    H113   5    1    5    0     106.558     -2.278      0.002     -0.002      0.115
 H113 C10 #11    H112   5    1    5    0     106.558     -2.278      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4131


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O11  S3   C2   C4 #5          7 17  1  1       -68.137       0.000      0.000
 O11  S3   C4   C2 #4          7 17  1  1        67.138       0.000      0.000
 C2   S3   C4   O11 #3         1 17  1  7       -61.547       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S3   C2 #4      O1 #2      C6       17   1   6   1     0      67.604     0.008   0.000   0.000   0.200
 S3   C2 #4      C10 #11    H111     17   1   1   5     0     -58.280     0.001   0.000   0.000   0.300
 S3   C2 #4      C10 #11    H112     17   1   1   5     0    -178.953     0.000   0.000   0.000   0.300
 S3   C2 #4      C10 #11    H113     17   1   1   5     0      63.003     0.002   0.000   0.000   0.300
 S3   C4 #5      C5 #6      C6       17   1   1   1     0     -61.613     0.001   0.000   0.000   0.300
 S3   C4 #5      C5 #6      H61      17   1   1   5     0     177.749     0.001   0.000   0.000   0.300
 S3   C4 #5      C5 #6      H62      17   1   1   5     0      59.798     0.000   0.000   0.000   0.300
 S3   C4 #5      C7 #8      C8       17   1   1   1     0      68.885     0.016   0.000   0.000   0.300
 S3   C4 #5      C7 #8      H81      17   1   1   5     0     -54.346     0.007   0.000   0.000   0.300
 S3   C4 #5      C7 #8      H82      17   1   1   5     0    -170.955     0.017   0.000   0.000   0.300
 O1   C2 #4      S3 #1      O11       6   1  17   7     0      53.894     0.009   0.000   0.000   0.350
 O1   C2 #4      S3 #1      C4        6   1  17   1     0     -57.383     0.002   0.000   0.000   0.350
 O1   C2 #4      C10 #11    H111      6   1   1   5     0     179.702     0.000  -0.654   1.072   0.279
 O1   C2 #4      C10 #11    H112      6   1   1   5     0      59.029     0.293  -0.654   1.072   0.279
 O1   C2 #4      C10 #11    H113      6   1   1   5     0     -59.015     0.293  -0.654   1.072   0.279
 O1   C6 #7      C5 #6      C4        6   1   1   1     0      62.326     0.876  -0.688   1.757   0.477
 O1   C6 #7      C5 #6      H61       6   1   1   5     0    -176.348     0.006  -0.654   1.072   0.279
 O1   C6 #7      C5 #6      H62       6   1   1   5     0     -59.484     0.303  -0.654   1.072   0.279
 O11  S3 #1      C2 #4      C10       7  17   1   1     0     -65.802     0.008   0.000   0.000   0.350
 O11  S3 #1      C2 #4      H31       7  17   1   5     0     175.234     0.003   0.000   0.000   0.212
 O11  S3 #1      C4 #5      C5        7  17   1   1     0     -57.753     0.001   0.000   0.000   0.350
 O11  S3 #1      C4 #5      C7        7  17   1   1     0      64.692     0.005   0.000   0.000   0.350
 O11  S3 #1      C4 #5      H71       7  17   1   5     0    -176.607     0.002   0.000   0.000   0.212
 C2   S3 #1      C4 #5      C5        1  17   1   1     0      54.552     0.007   0.000   0.000   0.350
 C2   S3 #1      C4 #5      C7        1  17   1   1     0     176.997     0.002   0.000   0.000   0.350
 C2   S3 #1      C4 #5      H71       1  17   1   5     0     -64.302     0.007   0.000   0.000   0.536
 C2   O1 #2      C6 #7      C5        1   6   1   1     0     -65.460     0.158  -0.681   0.755   0.755
 C2   O1 #2      C6 #7      H51       1   6   1   5     0      58.737     0.667   0.571   0.319   0.570
 C2   O1 #2      C6 #7      H52       1   6   1   5     0     174.861     0.014   0.571   0.319   0.570
 C4   S3 #1      C2 #4      C10       1  17   1   1     0    -177.079     0.002   0.000   0.000   0.350
 C4   S3 #1      C2 #4      H31       1  17   1   5     0      63.957     0.006   0.000   0.000   0.536
 C4   C5 #6      C6 #7      H51       1   1   1   5     0     -60.918    -0.006   0.639  -0.630   0.264
 C4   C5 #6      C6 #7      H52       1   1   1   5     0    -179.177     0.000   0.639  -0.630   0.264
 C4   C7 #8      C8 #9      C9        1   1   1   1     0     176.660     0.005   0.103   0.681   0.332
 C4   C7 #8      C8 #9      H91       1   1   1   5     0     -62.442    -0.027   0.639  -0.630   0.264
 C4   C7 #8      C8 #9      H92       1   1   1   5     0      55.801     0.071   0.639  -0.630   0.264
 C5   C4 #5      C7 #8      C8        1   1   1   1     0    -169.000     0.053   0.103   0.681   0.332
 C5   C4 #5      C7 #8      H81       1   1   1   5     0      67.768    -0.089   0.639  -0.630   0.264
 C5   C4 #5      C7 #8      H82       1   1   1   5     0     -48.840     0.195   0.639  -0.630   0.264
 C6   O1 #2      C2 #4      C10       1   6   1   1     0    -171.743     0.047  -0.681   0.755   0.755
 C6   O1 #2      C2 #4      H31       1   6   1   5     0     -52.780     0.681   0.571   0.319   0.570
 C6   C5 #6      C4 #5      C7        1   1   1   1     0     175.961     0.007   0.103   0.681   0.332
 C6   C5 #6      C4 #5      H71       1   1   1   5     0      55.620     0.074   0.639  -0.630   0.264
 C7   C4 #5      C5 #6      H61       1   1   1   5     0      55.322     0.079   0.639  -0.630   0.264
 C7   C4 #5      C5 #6      H62       1   1   1   5     0     -62.629    -0.029   0.639  -0.630   0.264
 C7   C8 #9      C9 #10     H101      1   1   1   5     0    -179.966     0.000   0.639  -0.630   0.264
 C7   C8 #9      C9 #10     H102      1   1   1   5     0      60.301     0.002   0.639  -0.630   0.264
 C7   C8 #9      C9 #10     H103      1   1   1   5     0     -60.249     0.003   0.639  -0.630   0.264
 C8   C7 #8      C4 #5      H71       1   1   1   5     0     -48.438     0.202   0.639  -0.630   0.264
 C9   C8 #9      C7 #8      H81       1   1   1   5     0     -59.596     0.013   0.639  -0.630   0.264
 C9   C8 #9      C7 #8      H82       1   1   1   5     0      56.096     0.066   0.639  -0.630   0.264
 H101 C9 #10     C8 #9      H91       5   1   1   5     0      57.937    -0.777   0.284  -1.386   0.314
 H101 C9 #10     C8 #9      H92       5   1   1   5     0     -58.674    -0.795   0.284  -1.386   0.314
 H102 C9 #10     C8 #9      H91       5   1   1   5     0     -61.796    -0.867   0.284  -1.386   0.314
 H102 C9 #10     C8 #9      H92       5   1   1   5     0    -178.407     0.000   0.284  -1.386   0.314
 H103 C9 #10     C8 #9      H91       5   1   1   5     0     177.654    -0.001   0.284  -1.386   0.314
 H103 C9 #10     C8 #9      H92       5   1   1   5     0      61.044    -0.850   0.284  -1.386   0.314
 H81  C7 #8      C4 #5      H71       5   1   1   5     0    -171.669    -0.013   0.284  -1.386   0.314
 H81  C7 #8      C8 #9      H91       5   1   1   5     0      61.303    -0.856   0.284  -1.386   0.314
 H81  C7 #8      C8 #9      H92       5   1   1   5     0     179.546     0.000   0.284  -1.386   0.314
 H82  C7 #8      C4 #5      H71       5   1   1   5     0      71.722    -1.034   0.284  -1.386   0.314
 H82  C7 #8      C8 #9      H91       5   1   1   5     0     176.994    -0.002   0.284  -1.386   0.314
 H82  C7 #8      C8 #9      H92       5   1   1   5     0     -64.762    -0.927   0.284  -1.386   0.314
 H61  C5 #6      C4 #5      H71       5   1   1   5     0     -65.019    -0.931   0.284  -1.386   0.314
 H61  C5 #6      C6 #7      H51       5   1   1   5     0      60.408    -0.836   0.284  -1.386   0.314
 H61  C5 #6      C6 #7      H52       5   1   1   5     0     -57.851    -0.775   0.284  -1.386   0.314
 H62  C5 #6      C4 #5      H71       5   1   1   5     0     177.030    -0.002   0.284  -1.386   0.314
 H62  C5 #6      C6 #7      H51       5   1   1   5     0     177.272    -0.001   0.284  -1.386   0.314
 H62  C5 #6      C6 #7      H52       5   1   1   5     0      59.013    -0.803   0.284  -1.386   0.314
 H31  C2 #4      C10 #11    H111      5   1   1   5     0      60.197    -0.831   0.284  -1.386   0.314
 H31  C2 #4      C10 #11    H112      5   1   1   5     0     -60.476    -0.837   0.284  -1.386   0.314
 H31  C2 #4      C10 #11    H113      5   1   1   5     0    -178.520     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -7.0772


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.617    12.100    34.290   -22.190     3.185    -6.669

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O11 #3     O1 #2       3.114    0.014    0.356   -0.342   22.041  3.526  0.076 
 C4 #5      O1 #2       2.972    0.516    1.153   -0.636   -8.930  3.771  0.068 
 C5 #6      O11 #3      3.144    0.149    0.565   -0.417    0.000  3.747  0.067 
 C5 #6      C2 #4       2.948    1.082    1.965   -0.884    0.000  3.938  0.068 
 C6 #7      S3 #1       3.168    1.409    2.830   -1.421    2.449  4.111  0.131 
 C6 #7      O11 #3      3.707   -0.066    0.076   -0.143  -12.375  3.747  0.067 
 C7 #8      O11 #3      3.226    0.066    0.418   -0.352    0.000  3.747  0.067 
 C7 #8      C2 #4       4.128   -0.063    0.037   -0.099    0.000  3.938  0.068 
 C7 #8      C6 #7       3.882   -0.068    0.081   -0.149    0.000  3.938  0.068 
 C8 #9      S3 #1       3.308    0.704    1.779   -1.075    0.000  4.111  0.131 
 C8 #9      O11 #3      3.986   -0.059    0.030   -0.089    0.000  3.747  0.067 
 C8 #9      C5 #6       3.897   -0.068    0.077   -0.145    0.000  3.938  0.068 
 C9 #10     S3 #1       4.680   -0.088    0.024   -0.112    0.000  4.111  0.131 
 C9 #10     C4 #5       3.906   -0.068    0.075   -0.143    0.000  3.938  0.068 
 C10 #11    O11 #3      3.229    0.064    0.415   -0.350    0.000  3.747  0.067 
 C10 #11    C4 #5       4.105   -0.064    0.040   -0.103    0.000  3.938  0.068 
 C10 #11    C5 #6       4.358   -0.052    0.018   -0.070    0.000  3.938  0.068 
 C10 #11    C6 #7       3.687   -0.053    0.155   -0.208    0.000  3.938  0.068 
 H101 #12   C7 #8       3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H102 #13   C7 #8       2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H103 #14   C7 #8       2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H81 #15    S3 #1       2.919    0.618    1.178   -0.560    0.000  3.841  0.047 
 H81 #15    O11 #3      2.826    0.036    0.226   -0.191    0.000  3.280  0.036 
 H81 #15    C5 #6       2.837    0.213    0.476   -0.263    0.000  3.599  0.028 
 H81 #15    C9 #10      2.759    0.324    0.639   -0.314    0.000  3.599  0.028 
 H81 #15    H102 #13    2.567    0.018    0.130   -0.111    0.000  2.970  0.022 
 H81 #15    H103 #14    3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H82 #16    S3 #1       3.737   -0.046    0.067   -0.113    0.000  3.841  0.047 
 H82 #16    C5 #6       2.660    0.526    0.923   -0.397    0.000  3.599  0.028 
 H82 #16    C9 #10      2.709    0.417    0.771   -0.354    0.000  3.599  0.028 
 H82 #16    H102 #13    3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H82 #16    H103 #14    2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 H61 #17    S3 #1       3.738   -0.046    0.067   -0.113    0.000  3.841  0.047 
 H61 #17    O1 #2       3.363   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H61 #17    C7 #8       2.724    0.386    0.727   -0.341    0.000  3.599  0.028 
 H61 #17    H82 #16     2.399    0.108    0.281   -0.173    0.000  2.970  0.022 
 H62 #18    S3 #1       2.942    0.555    1.088   -0.533    0.000  3.841  0.047 
 H62 #18    O1 #2       2.689    0.173    0.453   -0.280    0.000  3.325  0.035 
 H62 #18    O11 #3      2.761    0.074    0.296   -0.222    0.000  3.280  0.036 
 H62 #18    C2 #4       3.337   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H62 #18    C7 #8       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H62 #18    H81 #15     2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H62 #18    H82 #16     2.996   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H31 #19    C4 #5       2.863    0.184    0.431   -0.248    0.000  3.599  0.028 
 H31 #19    C5 #6       3.272   -0.012    0.092   -0.105    0.000  3.599  0.028 
 H31 #19    C6 #7       2.598    0.703    1.166   -0.462    0.000  3.599  0.028 
 H71 #20    O1 #2       3.287   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H71 #20    O11 #3      3.602   -0.028    0.011   -0.039    0.000  3.280  0.036 
 H71 #20    C2 #4       2.848    0.201    0.457   -0.256    0.000  3.599  0.028 
 H71 #20    C6 #7       2.731    0.374    0.710   -0.336    0.000  3.599  0.028 
 H71 #20    C8 #9       2.717    0.400    0.747   -0.347    0.000  3.599  0.028 
 H71 #20    H81 #15     3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H71 #20    H82 #16     2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H71 #20    H61 #17     2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H71 #20    H62 #18     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H71 #20    H31 #19     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H91 #21    S3 #1       2.918    0.620    1.180   -0.561    0.000  3.841  0.047 
 H91 #21    O11 #3      3.577   -0.029    0.012   -0.041    0.000  3.280  0.036 
 H91 #21    C4 #5       2.844    0.205    0.464   -0.259    0.000  3.599  0.028 
 H91 #21    H101 #12    2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H91 #21    H102 #13    2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H91 #21    H103 #14    3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H91 #21    H81 #15     2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H91 #21    H82 #16     3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H91 #21    H71 #20     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H92 #22    S3 #1       3.691   -0.044    0.078   -0.123    0.000  3.841  0.047 
 H92 #22    C4 #5       2.779    0.292    0.591   -0.300    0.000  3.599  0.028 
 H92 #22    H101 #12    2.474    0.058    0.199   -0.142    0.000  2.970  0.022 
 H92 #22    H102 #13    3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H92 #22    H103 #14    2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H92 #22    H81 #15     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H92 #22    H82 #16     2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H92 #22    H71 #20     2.480    0.054    0.194   -0.139    0.000  2.970  0.022 
 H51 #23    S3 #1       3.591   -0.036    0.110   -0.147    0.000  3.841  0.047 
 H51 #23    C2 #4       2.637    0.587    1.006   -0.420    0.000  3.599  0.028 
 H51 #23    C4 #5       2.800    0.261    0.547   -0.286    0.000  3.599  0.028 
 H51 #23    H61 #17     2.500    0.044    0.176   -0.132    0.000  2.970  0.022 
 H51 #23    H62 #18     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H51 #23    H31 #19     2.373    0.131    0.316   -0.185    0.000  2.970  0.022 
 H51 #23    H71 #20     2.554    0.023    0.138   -0.115    0.000  2.970  0.022 
 H52 #24    S3 #1       4.144   -0.040    0.018   -0.058    0.000  3.841  0.047 
 H52 #24    C2 #4       3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H52 #24    C4 #5       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H52 #24    H61 #17     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H52 #24    H62 #18     2.466    0.062    0.206   -0.144    0.000  2.970  0.022 
 H111 #25   S3 #1       2.932    0.581    1.125   -0.544    0.000  3.841  0.047 
 H111 #25   O1 #2       3.353   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H111 #25   O11 #3      3.568   -0.030    0.012   -0.042    0.000  3.280  0.036 
 H111 #25   H31 #19     2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H112 #26   S3 #1       3.724   -0.046    0.070   -0.116    0.000  3.841  0.047 
 H112 #26   O1 #2       2.635    0.245    0.564   -0.319    0.000  3.325  0.035 
 H112 #26   H31 #19     2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H113 #27   S3 #1       2.970    0.484    0.985   -0.501    0.000  3.841  0.047 
 H113 #27   O1 #2       2.651    0.222    0.529   -0.307    0.000  3.325  0.035 
 H113 #27   O11 #3      2.909    0.002    0.160   -0.158    0.000  3.280  0.036 
 H113 #27   H31 #19     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOJPAV

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           5
       PI PAIR ON O OR S           8
 SUBRING  2 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C2 #2         1    C3 #3         3    O3 #4         7
 N4 #5        10    C5 #6         3    O5 #7         7    S6 #8        15
 C7 #9         2    C71 #10       2    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14      37    C12 #15      37    C13 #16      37
 C14 #17       1    H21 #18       5    H11 #19       5    H9 #20        5
 H10 #21       5    H12 #22       5    H13 #23       5    H141 #24      5
 H142 #25      5    H143 #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C2 #2       CR     C3 #3       C=ON   O3 #4       O=CN
 N4 #5       NC=O   C5 #6       C=ON   O5 #7       O=CN   S6 #8       S   
 C7 #9       C=C    C71 #10     C=C    C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CB     C12 #15     CB     C13 #16     CB  
 C14 #17     CR     H21 #18     HC     H11 #19     HC     H9 #20      HC  
 H10 #21     HC     H12 #22     HC     H13 #23     HC     H141 #24    HC  
 H142 #25    HC     H143 #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.331    C2 #2      0.291    C3 #3      0.569    O3 #4     -0.570
 N4 #5     -0.229    C5 #6      0.771    O5 #7     -0.570    S6 #8     -0.242
 C7 #9      0.073    C71 #10    0.210    C8 #11     0.028    C9 #12    -0.150
 C10 #13   -0.150    C11 #14   -0.143    C12 #15   -0.150    C13 #16   -0.150
 C14 #17    0.143    H21 #18    0.000    H11 #19    0.000    H9 #20     0.150
 H10 #21    0.150    H12 #22    0.150    H13 #23    0.150    H141 #24   0.000
 H142 #25   0.000    H143 #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O3 #4      0.000
 N4 #5      0.000    C5 #6      0.000    O5 #7      0.000    S6 #8      0.000
 C7 #9      0.000    C71 #10    0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    C13 #16    0.000
 C14 #17    0.000    H21 #18    0.000    H11 #19    0.000    H9 #20     0.000
 H10 #21    0.000    H12 #22    0.000    H13 #23    0.000    H141 #24   0.000
 H142 #25   0.000    H143 #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     10.54302
 
 Bond Stretching          2.79649
 Angle Bending           13.49101
 Out-of-Plane Bending     0.01586
 Stretch-Bend            -1.39602
 Bond Torsion
     Rotatable Bonds      5.43041
     Ring Bonds           2.29352
     Total Torsion        7.72393
 Nonbonded
     vdW Repulsion       43.30836
     vdW Attraction     -25.73284
     Net vdW             17.57551
 Electrostatic          -29.66375
 
     RMS gradient =  3.49E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         15    1     0      1.828    1.805    0.023     0.104     2.893
 S1 #1      C71 #10       15    2     0      1.705    1.720   -0.015     0.062     3.896
 C2 #2      C3 #3          1    3     0      1.520    1.492    0.028     0.228     4.190
 C2 #2      H21 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      H11 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      O3 #4          3    7     0      1.224    1.222    0.002     0.005    12.950
 C3 #3      N4 #5          3   10     0      1.387    1.369    0.018     0.129     5.829
 N4 #5      C5 #6         10    3     0      1.385    1.369    0.016     0.102     5.829
 N4 #5      C71 #10       10    2     0      1.368    1.362    0.006     0.015     6.329
 C5 #6      O5 #7          3    7     0      1.217    1.222   -0.005     0.019    12.950
 C5 #6      S6 #8          3   15     0      1.785    1.748    0.037     0.316     3.536
 S6 #8      C7 #9         15    2     0      1.746    1.720    0.026     0.178     3.896
 C7 #9      C71 #10        2    2     0      1.337    1.333    0.004     0.009     9.505
 C7 #9      C8 #11         2   37     1      1.462    1.449    0.013     0.060     5.007
 C8 #11     C9 #12        37   37     0      1.402    1.374    0.028     0.288     5.573
 C8 #11     C13 #16       37   37     0      1.401    1.374    0.027     0.280     5.573
 C9 #12     C10 #13       37   37     0      1.398    1.374    0.024     0.222     5.573
 C9 #12     H9 #20        37    5     0      1.088    1.084    0.004     0.007     5.306
 C10 #13    C11 #14       37   37     0      1.398    1.374    0.024     0.229     5.573
 C10 #13    H10 #21       37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #14    C12 #15       37   37     0      1.399    1.374    0.025     0.230     5.573
 C11 #14    C14 #17       37    1     0      1.500    1.486    0.014     0.069     4.957
 C12 #15    C13 #16       37   37     0      1.398    1.374    0.024     0.223     5.573
 C12 #15    H12 #22       37    5     0      1.088    1.084    0.004     0.006     5.306
 C13 #16    H13 #23       37    5     0      1.088    1.084    0.004     0.006     5.306
 C14 #17    H141 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #17    H142 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #17    H143 #26       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.7965


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C71    1   15    2    0      92.242     97.853     -5.611      0.948      1.321
 S1   C2 #2      C3    15    1    3    0     106.956    107.192     -0.236      0.001      1.125
 S1   C2 #2      H21   15    1    5    0     109.835    109.609      0.226      0.001      0.576
 S1   C2 #2      H11   15    1    5    0     109.826    109.609      0.217      0.001      0.576
 C3   C2 #2      H21    3    1    5    0     109.653    108.385      1.268      0.023      0.650
 C3   C2 #2      H11    3    1    5    0     109.652    108.385      1.267      0.023      0.650
 H21  C2 #2      H11    5    1    5    0     110.837    108.836      2.001      0.045      0.516
 C2   C3 #3      O3     1    3    7    0     122.582    124.410     -1.828      0.070      0.938
 C2   C3 #3      N4     1    3   10    0     110.306    112.735     -2.429      0.129      0.984
 O3   C3 #3      N4     7    3   10    0     127.112    127.152     -0.040      0.000      0.907
 C3   N4 #5      C5     3   10    3    0     127.390    120.274      7.116      0.748      0.709
 C3   N4 #5      C71    3   10    2    0     117.196    120.703     -3.507      0.276      1.000
 C5   N4 #5      C71    3   10    2    0     115.411    120.703     -5.292      0.637      1.000
 N4   C5 #6      O5    10    3    7    0     130.286    127.152      3.134      0.191      0.907
 N4   C5 #6      S6    10    3   15    0     107.246    112.206     -4.960      0.651      1.167
 O5   C5 #6      S6     7    3   15    0     122.469    123.313     -0.844      0.017      1.101
 C5   S6 #8      C7     3   15    2    0      91.601     98.813     -7.212      1.578      1.318
 S6   C7 #9      C71   15    2    2    0     110.561    121.553    -10.992      2.655      0.931
 S6   C7 #9      C8    15    2   37    1     119.686    115.757      3.929      0.331      1.007
 C71  C7 #9      C8     2    2   37    1     129.753    117.508     12.245      1.798      0.598
 S1   C71 #10    N4    15    2   10    0     113.301    117.519     -4.218      0.433      1.078
 S1   C71 #10    C7    15    2    2    0     131.514    121.553      9.961      1.884      0.931
 N4   C71 #10    C7    10    2    2    0     115.182    120.828     -5.646      0.729      1.003
 C7   C8 #11     C9     2   37   37    1     120.819    119.695      1.124      0.020      0.712
 C7   C8 #11     C13    2   37   37    1     120.543    119.695      0.848      0.011      0.712
 C9   C8 #11     C13   37   37   37    0     118.638    119.977     -1.339      0.027      0.669
 C8   C9 #12     C10   37   37   37    0     120.677    119.977      0.700      0.007      0.669
 C8   C9 #12     H9    37   37    5    0     120.664    120.571      0.093      0.000      0.563
 C10  C9 #12     H9    37   37    5    0     118.659    120.571     -1.912      0.046      0.563
 C9   C10 #13    C11   37   37   37    0     120.494    119.977      0.517      0.004      0.669
 C9   C10 #13    H10   37   37    5    0     119.204    120.571     -1.367      0.023      0.563
 C11  C10 #13    H10   37   37    5    0     120.302    120.571     -0.269      0.001      0.563
 C10  C11 #14    C12   37   37   37    0     119.002    119.977     -0.975      0.014      0.669
 C10  C11 #14    C14   37   37    1    0     120.464    120.419      0.045      0.000      0.803
 C12  C11 #14    C14   37   37    1    0     120.474    120.419      0.055      0.000      0.803
 C11  C12 #15    C13   37   37   37    0     120.505    119.977      0.528      0.004      0.669
 C11  C12 #15    H12   37   37    5    0     120.274    120.571     -0.297      0.001      0.563
 C13  C12 #15    H12   37   37    5    0     119.220    120.571     -1.351      0.023      0.563
 C8   C13 #16    C12   37   37   37    0     120.671    119.977      0.694      0.007      0.669
 C8   C13 #16    H13   37   37    5    0     120.720    120.571      0.149      0.000      0.563
 C12  C13 #16    H13   37   37    5    0     118.608    120.571     -1.963      0.048      0.563
 C11  C14 #17    H141  37    1    5    0     110.892    109.491      1.401      0.027      0.627
 C11  C14 #17    H142  37    1    5    0     110.894    109.491      1.403      0.027      0.627
 C11  C14 #17    H143  37    1    5    0     109.990    109.491      0.499      0.003      0.627
 H141 C14 #17    H142   5    1    5    0     107.226    108.836     -1.610      0.030      0.516
 H141 C14 #17    H143   5    1    5    0     108.880    108.836      0.044      0.000      0.516
 H142 C14 #17    H143   5    1    5    0     108.881    108.836      0.045      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.4910


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C71    1   15    2    0      92.242     -5.611      0.023     -0.097      0.300
 C71  S1 #1      C2     2   15    1    0      92.242     -5.611     -0.015      0.062      0.300
 S1   C2 #2      C3    15    1    3    0     106.956     -0.236      0.023     -0.007      0.500
 C3   C2 #2      S1     3    1   15    0     106.956     -0.236      0.028     -0.005      0.300
 S1   C2 #2      H21   15    1    5    0     109.835      0.226      0.023      0.003      0.255
 H21  C2 #2      S1     5    1   15    0     109.835      0.226      0.000      0.000      0.018
 S1   C2 #2      H11   15    1    5    0     109.826      0.217      0.023      0.003      0.255
 H11  C2 #2      S1     5    1   15    0     109.826      0.217      0.000      0.000      0.018
 C3   C2 #2      H21    3    1    5    0     109.653      1.268      0.028      0.014      0.157
 H21  C2 #2      C3     5    1    3    0     109.653      1.268      0.000      0.000      0.115
 C3   C2 #2      H11    3    1    5    0     109.652      1.267      0.028      0.014      0.157
 H11  C2 #2      C3     5    1    3    0     109.652      1.267      0.000      0.000      0.115
 H21  C2 #2      H11    5    1    5    0     110.837      2.001      0.000      0.000      0.115
 H11  C2 #2      H21    5    1    5    0     110.837      2.001      0.000      0.000      0.115
 C2   C3 #3      O3     1    3    7    0     122.582     -1.828      0.028     -0.020      0.154
 O3   C3 #3      C2     7    3    1    0     122.582     -1.828      0.002     -0.009      0.856
 C2   C3 #3      N4     1    3   10    0     110.306     -2.429      0.028     -0.039      0.223
 N4   C3 #3      C2    10    3    1    0     110.306     -2.429      0.018     -0.080      0.732
 O3   C3 #3      N4     7    3   10    0     127.112     -0.040      0.002      0.000      0.771
 N4   C3 #3      O3    10    3    7    0     127.112     -0.040      0.018     -0.001      0.353
 C3   N4 #5      C5     3   10    3    0     127.390      7.116      0.018     -0.070     -0.219
 C5   N4 #5      C3     3   10    3    0     127.390      7.116      0.016     -0.062     -0.219
 C3   N4 #5      C71    3   10    2    0     117.196     -3.507      0.018     -0.047      0.300
 C71  N4 #5      C3     2   10    3    0     117.196     -3.507      0.006     -0.015      0.300
 C5   N4 #5      C71    3   10    2    0     115.411     -5.292      0.016     -0.063      0.300
 C71  N4 #5      C5     2   10    3    0     115.411     -5.292      0.006     -0.023      0.300
 N4   C5 #6      O5    10    3    7    0     130.286      3.134      0.016      0.044      0.353
 O5   C5 #6      N4     7    3   10    0     130.286      3.134     -0.005     -0.027      0.771
 N4   C5 #6      S6    10    3   15    0     107.246     -4.960      0.016     -0.059      0.300
 S6   C5 #6      N4    15    3   10    0     107.246     -4.960      0.037     -0.228      0.500
 O5   C5 #6      S6     7    3   15    0     122.469     -0.844     -0.005      0.003      0.300
 S6   C5 #6      O5    15    3    7    0     122.469     -0.844      0.037     -0.039      0.500
 C5   S6 #8      C7     3   15    2    0      91.601     -7.212      0.037     -0.199      0.300
 C7   S6 #8      C5     2   15    3    0      91.601     -7.212      0.026     -0.141      0.300
 S6   C7 #9      C71   15    2    2    0     110.561    -10.992      0.026     -0.357      0.500
 C71  C7 #9      S6     2    2   15    0     110.561    -10.992      0.004     -0.030      0.300
 S6   C7 #9      C8    15    2   37    2     119.686      3.929      0.026      0.128      0.500
 C8   C7 #9      S6    37    2   15    2     119.686      3.929      0.013      0.039      0.300
 C71  C7 #9      C8     2    2   37    2     129.753     12.245      0.004      0.016      0.143
 C8   C7 #9      C71   37    2    2    2     129.753     12.245      0.013      0.069      0.172
 S1   C71 #10    N4    15    2   10    0     113.301     -4.218     -0.015      0.077      0.500
 N4   C71 #10    S1    10    2   15    0     113.301     -4.218      0.006     -0.019      0.300
 S1   C71 #10    C7    15    2    2    0     131.514      9.961     -0.015     -0.183      0.500
 C7   C71 #10    S1     2    2   15    0     131.514      9.961      0.004      0.027      0.300
 N4   C71 #10    C7    10    2    2    0     115.182     -5.646      0.006     -0.025      0.300
 C7   C71 #10    N4     2    2   10    0     115.182     -5.646      0.004     -0.016      0.300
 C7   C8 #11     C9     2   37   37    1     120.819      1.124      0.013      0.012      0.321
 C9   C8 #11     C7    37   37    2    1     120.819      1.124      0.028      0.018      0.235
 C7   C8 #11     C13    2   37   37    1     120.543      0.848      0.013      0.009      0.321
 C13  C8 #11     C7    37   37    2    1     120.543      0.848      0.027      0.014      0.235
 C9   C8 #11     C13   37   37   37    0     118.638     -1.339      0.028      0.038     -0.411
 C13  C8 #11     C9    37   37   37    0     118.638     -1.339      0.027      0.038     -0.411
 C8   C9 #12     C10   37   37   37    0     120.677      0.700      0.028     -0.020     -0.411
 C10  C9 #12     C8    37   37   37    0     120.677      0.700      0.024     -0.017     -0.411
 C8   C9 #12     H9    37   37    5    0     120.664      0.093      0.028      0.002      0.250
 H9   C9 #12     C8     5   37   37    0     120.664      0.093      0.004      0.000      0.279
 C10  C9 #12     H9    37   37    5    0     118.659     -1.912      0.024     -0.029      0.250
 H9   C9 #12     C10    5   37   37    0     118.659     -1.912      0.004     -0.006      0.279
 C9   C10 #13    C11   37   37   37    0     120.494      0.517      0.024     -0.013     -0.411
 C11  C10 #13    C9    37   37   37    0     120.494      0.517      0.024     -0.013     -0.411
 C9   C10 #13    H10   37   37    5    0     119.204     -1.367      0.024     -0.021      0.250
 H10  C10 #13    C9     5   37   37    0     119.204     -1.367      0.004     -0.004      0.279
 C11  C10 #13    H10   37   37    5    0     120.302     -0.269      0.024     -0.004      0.250
 H10  C10 #13    C11    5   37   37    0     120.302     -0.269      0.004     -0.001      0.279
 C10  C11 #14    C12   37   37   37    0     119.002     -0.975      0.024      0.025     -0.411
 C12  C11 #14    C10   37   37   37    0     119.002     -0.975      0.025      0.025     -0.411
 C10  C11 #14    C14   37   37    1    0     120.464      0.045      0.024      0.001      0.311
 C14  C11 #14    C10    1   37   37    0     120.464      0.045      0.014      0.001      0.485
 C12  C11 #14    C14   37   37    1    0     120.474      0.055      0.025      0.001      0.311
 C14  C11 #14    C12    1   37   37    0     120.474      0.055      0.014      0.001      0.485
 C11  C12 #15    C13   37   37   37    0     120.505      0.528      0.025     -0.013     -0.411
 C13  C12 #15    C11   37   37   37    0     120.505      0.528      0.024     -0.013     -0.411
 C11  C12 #15    H12   37   37    5    0     120.274     -0.297      0.025     -0.005      0.250
 H12  C12 #15    C11    5   37   37    0     120.274     -0.297      0.004     -0.001      0.279
 C13  C12 #15    H12   37   37    5    0     119.220     -1.351      0.024     -0.020      0.250
 H12  C12 #15    C13    5   37   37    0     119.220     -1.351      0.004     -0.004      0.279
 C8   C13 #16    C12   37   37   37    0     120.671      0.694      0.027     -0.019     -0.411
 C12  C13 #16    C8    37   37   37    0     120.671      0.694      0.024     -0.017     -0.411
 C8   C13 #16    H13   37   37    5    0     120.720      0.149      0.027      0.003      0.250
 H13  C13 #16    C8     5   37   37    0     120.720      0.149      0.004      0.000      0.279
 C12  C13 #16    H13   37   37    5    0     118.608     -1.963      0.024     -0.030      0.250
 H13  C13 #16    C12    5   37   37    0     118.608     -1.963      0.004     -0.005      0.279
 C11  C14 #17    H141  37    1    5    0     110.892      1.401      0.014      0.014      0.287
 H141 C14 #17    C11    5    1   37    0     110.892      1.401      0.002      0.001      0.074
 C11  C14 #17    H142  37    1    5    0     110.894      1.403      0.014      0.014      0.287
 H142 C14 #17    C11    5    1   37    0     110.894      1.403      0.002      0.001      0.074
 C11  C14 #17    H143  37    1    5    0     109.990      0.499      0.014      0.005      0.287
 H143 C14 #17    C11    5    1   37    0     109.990      0.499      0.001      0.000      0.074
 H141 C14 #17    H142   5    1    5    0     107.226     -1.610      0.002     -0.001      0.115
 H142 C14 #17    H141   5    1    5    0     107.226     -1.610      0.002     -0.001      0.115
 H141 C14 #17    H143   5    1    5    0     108.880      0.044      0.002      0.000      0.115
 H143 C14 #17    H141   5    1    5    0     108.880      0.044      0.001      0.000      0.115
 H142 C14 #17    H143   5    1    5    0     108.881      0.045      0.002      0.000      0.115
 H143 C14 #17    H142   5    1    5    0     108.881      0.045      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3960


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C3   O3   N4 #5          1  3  7 10         0.061       0.000      0.129
 C2   C3   N4   O3 #4          1  3 10  7         0.000       0.000      0.129
 O3   C3   N4   C2 #2          7  3 10  1         0.064       0.000      0.129
 C3   N4   C5   C71 #10        3 10  3  2        -0.526       0.000     -0.020
 C3   N4   C71  C5 #6          3 10  2  3         0.470       0.000     -0.020
 C5   N4   C71  C3 #3          3 10  2  3        -0.463       0.000     -0.020
 N4   C5   O5   S6 #8         10  3  7 15         0.000       0.000      0.130
 N4   C5   S6   O5 #7         10  3 15  7         0.000       0.000      0.130
 O5   C5   S6   N4 #5          7  3 15 10         0.000       0.000      0.130
 S6   C7   C71  C8 #11        15  2  2 37         0.000       0.000      0.020
 S6   C7   C8   C71 #10       15  2 37  2         0.000       0.000      0.020
 C71  C7   C8   S6 #8          2  2 37 15        -0.058       0.000      0.020
 S1   C71  N4   C7 #9         15  2 10  2        -0.554       0.000      0.020
 S1   C71  C7   N4 #5         15  2  2 10         0.679       0.000      0.020
 N4   C71  C7   S1 #1         10  2  2 15        -0.562       0.000      0.020
 C7   C8   C9   C13 #16        2 37 37 37         0.141       0.000      0.031
 C7   C8   C13  C9 #12         2 37 37 37        -0.140       0.000      0.031
 C9   C8   C13  C7 #9         37 37 37  2         0.138       0.000      0.031
 C8   C9   C10  H9 #20        37 37 37  5         0.000       0.000      0.015
 C8   C9   H9   C10 #13       37 37  5 37         0.000       0.000      0.015
 C10  C9   H9   C8 #11        37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H10 #21       37 37 37  5         0.000       0.000      0.015
 C9   C10  H10  C11 #14       37 37  5 37         0.000       0.000      0.015
 C11  C10  H10  C9 #12        37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  C14 #17       37 37 37  1        -2.397       0.005      0.040
 C10  C11  C14  C12 #15       37 37  1 37         2.433       0.005      0.040
 C12  C11  C14  C10 #13       37 37  1 37        -2.433       0.005      0.040
 C11  C12  C13  H12 #22       37 37 37  5         0.000       0.000      0.015
 C11  C12  H12  C13 #16       37 37  5 37         0.000       0.000      0.015
 C13  C12  H12  C11 #14       37 37  5 37         0.000       0.000      0.015
 C8   C13  C12  H13 #23       37 37 37  5         0.441       0.000      0.015
 C8   C13  H13  C12 #15       37 37  5 37        -0.441       0.000      0.015
 C12  C13  H13  C8 #11        37 37  5 37         0.432       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0159


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      C3 #3      O3       15   1   3   7     0     179.899     0.000   0.000   0.400   0.400
 S1   C2 #2      C3 #3      N4       15   1   3  10     5      -0.036     0.000   0.000   0.000   0.000
 S1   C71 #10    N4 #5      C3       15   2  10   3     0      -0.041     0.000   0.000   6.000   0.000
 S1   C71 #10    N4 #5      C5       15   2  10   3     0     179.438     0.001   0.000   6.000   0.000
 S1   C71 #10    C7 #9      S6       15   2   2  15     0    -179.294     0.002   0.000  12.000   0.000
 S1   C71 #10    C7 #9      C8       15   2   2  37     0       0.769     0.002   0.000  12.000   0.000
 C2   S1 #1      C71 #10    N4        1  15   2  10     5       0.014     0.000   0.000   1.423   0.000
 C2   S1 #1      C71 #10    C7        1  15   2   2     0     179.274     0.000   0.000   1.423   0.000
 C2   C3 #3      N4 #5      C5        1   3  10   3     0    -179.358     0.001   0.000   6.000   0.000
 C2   C3 #3      N4 #5      C71       1   3  10   2     5       0.051     0.000   0.000   6.000   0.000
 C3   C2 #2      S1 #1      C71       3   1  15   2     5       0.013     0.336   0.000   0.000   0.336
 C3   N4 #5      C5 #6      O5        3  10   3   7     0      -0.575     0.631   0.776  -0.585  -0.145
 C3   N4 #5      C5 #6      S6        3  10   3  15     0     179.387     0.001   0.000   6.000   0.000
 C3   N4 #5      C71 #10    C7        3  10   2   2     0    -179.430     0.001   0.000   6.000   0.000
 O3   C3 #3      C2 #2      H21       7   3   1   5     0     -61.052    -0.588   0.659  -1.407   0.308
 O3   C3 #3      C2 #2      H11       7   3   1   5     0      60.860    -0.583   0.659  -1.407   0.308
 O3   C3 #3      N4 #5      C5        7   3  10   3     0       0.711     0.631   0.776  -0.585  -0.145
 O3   C3 #3      N4 #5      C71       7   3  10   2     0    -179.881     0.000   0.000   6.000   0.000
 N4   C3 #3      C2 #2      H21      10   3   1   5     0     119.013     0.511  -0.412   0.693   0.087
 N4   C3 #3      C2 #2      H11      10   3   1   5     0    -119.075     0.510  -0.412   0.693   0.087
 N4   C5 #6      S6 #8      C7       10   3  15   2     0       0.005     0.000   0.000   1.423   0.000
 N4   C71 #10    C7 #9      S6       10   2   2  15     0      -0.044     0.000   0.000  12.000   0.000
 N4   C71 #10    C7 #9      C8       10   2   2  37     0    -179.982     0.000   0.000  12.000   0.000
 C5   N4 #5      C71 #10    C7        3  10   2   2     0       0.050     0.000   0.000   6.000   0.000
 C5   S6 #8      C7 #9      C71       3  15   2   2     0       0.021     0.000   0.000   1.423   0.000
 C5   S6 #8      C7 #9      C8        3  15   2  37     2     179.967     0.000   0.000   1.423   0.000
 O5   C5 #6      N4 #5      C71       7   3  10   2     0    -179.993     0.000   0.000   6.000   0.000
 O5   C5 #6      S6 #8      C7        7   3  15   2     0     179.971     0.000   0.000   1.423   0.000
 S6   C5 #6      N4 #5      C71      15   3  10   2     0      -0.030     0.000   0.000   6.000   0.000
 S6   C7 #9      C8 #11     C9       15   2  37  37     1      58.745     1.462   0.000   2.000   0.000
 S6   C7 #9      C8 #11     C13      15   2  37  37     1    -121.092     1.467   0.000   2.000   0.000
 C7   C8 #11     C9 #12     C10       2  37  37  37     0     179.844     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H9        2  37  37   5     0      -0.126     0.000   0.000   7.000   0.000
 C7   C8 #11     C13 #16    C12       2  37  37  37     0    -179.828     0.000   0.000   7.000   0.000
 C7   C8 #11     C13 #16    H13       2  37  37   5     0       0.685     0.001   0.000   7.000   0.000
 C71  S1 #1      C2 #2      H21       2  15   1   5     0    -118.919     0.400   0.000   0.000   0.400
 C71  S1 #1      C2 #2      H11       2  15   1   5     0     118.939     0.400   0.000   0.000   0.400
 C71  C7 #9      C8 #11     C9        2   2  37  37     1    -121.322     1.559   0.000   1.542   0.434
 C71  C7 #9      C8 #11     C13       2   2  37  37     1      58.841     1.130   0.000   1.542   0.434
 C8   C9 #12     C10 #13    C11      37  37  37  37     0      -0.480     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H10      37  37  37   5     0     179.544     0.000   0.000   7.000   0.000
 C8   C13 #16    C12 #15    C11      37  37  37  37     0       0.448     0.000   0.000   7.000   0.000
 C8   C13 #16    C12 #15    H12      37  37  37   5     0    -179.516     0.000   0.000   7.000   0.000
 C9   C8 #11     C13 #16    C12      37  37  37  37     0       0.332     0.000   0.000   7.000   0.000
 C9   C8 #11     C13 #16    H13      37  37  37   5     0    -179.155     0.002   0.000   7.000   0.000
 C9   C10 #13    C11 #14    C12      37  37  37  37     0       1.248     0.003   0.000   7.000   0.000
 C9   C10 #13    C11 #14    C14      37  37  37   1     0     178.466     0.005   0.000   7.000   0.000
 C10  C9 #12     C8 #11     C13      37  37  37  37     0      -0.316     0.000   0.000   7.000   0.000
 C10  C11 #14    C12 #15    C13      37  37  37  37     0      -1.232     0.003   0.000   7.000   0.000
 C10  C11 #14    C12 #15    H12      37  37  37   5     0     178.732     0.003   0.000   7.000   0.000
 C10  C11 #14    C14 #17    H141     37  37   1   5     0     150.925     0.087   0.000  -0.420   0.391
 C10  C11 #14    C14 #17    H142     37  37   1   5     0      31.911     0.059   0.000  -0.420   0.391
 C10  C11 #14    C14 #17    H143     37  37   1   5     0     -88.583    -0.239   0.000  -0.420   0.391
 C11  C10 #13    C9 #12     H9       37  37  37   5     0     179.491     0.001   0.000   7.000   0.000
 C11  C12 #15    C13 #16    H13      37  37  37   5     0     179.946     0.000   0.000   7.000   0.000
 C12  C11 #14    C10 #13    H10      37  37  37   5     0    -178.777     0.003   0.000   7.000   0.000
 C12  C11 #14    C14 #17    H141     37  37   1   5     0     -31.898     0.059   0.000  -0.420   0.391
 C12  C11 #14    C14 #17    H142     37  37   1   5     0    -150.911     0.087   0.000  -0.420   0.391
 C12  C11 #14    C14 #17    H143     37  37   1   5     0      88.594    -0.239   0.000  -0.420   0.391
 C13  C8 #11     C9 #12     H9       37  37  37   5     0     179.714     0.000   0.000   7.000   0.000
 C13  C12 #15    C11 #14    C14      37  37  37   1     0    -178.450     0.005   0.000   7.000   0.000
 C14  C11 #14    C10 #13    H10       1  37  37   5     0      -1.558     0.005   0.000   7.000   0.000
 C14  C11 #14    C12 #15    H12       1  37  37   5     0       1.514     0.005   0.000   7.000   0.000
 H9   C9 #12     C10 #13    H10       5  37  37   5     0      -0.485     0.001   0.000   7.000   0.000
 H12  C12 #15    C13 #16    H13       5  37  37   5     0      -0.018     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.7239


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -6.658    17.576    43.308   -25.733   -29.664     5.430

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      S1 #1       3.884   -0.106    0.185   -0.291   11.944  4.040  0.113 
 C5 #6      S1 #1       3.859   -0.076    0.373   -0.449  -16.262  4.198  0.129 
 C5 #6      C2 #2       3.738   -0.057    0.141   -0.198   14.751  3.961  0.068 
 C5 #6      O3 #4       2.969    0.519    1.143   -0.624  -36.254  3.776  0.066 
 O5 #7      C3 #3       3.019    0.394    0.955   -0.561  -26.318  3.776  0.066 
 O5 #7      O3 #4       3.008    0.075    0.478   -0.403   35.276  3.493  0.076 
 S6 #8      S1 #1       4.238   -0.259    0.395   -0.654    4.652  4.369  0.268 
 S6 #8      C2 #2       4.825   -0.080    0.020   -0.100   -4.797  4.180  0.128 
 S6 #8      C3 #3       3.933   -0.102    0.294   -0.396   -8.610  4.198  0.129 
 S6 #8      O3 #4       4.668   -0.070    0.017   -0.087    9.709  4.040  0.113 
 C7 #9      C2 #2       3.884   -0.060    0.122   -0.182    1.338  4.075  0.067 
 C7 #9      C3 #3       3.546    0.052    0.394   -0.341    2.861  4.095  0.067 
 C7 #9      O5 #7       3.724   -0.054    0.115   -0.169   -2.731  3.916  0.061 
 C71 #10    O3 #4       3.518   -0.013    0.231   -0.245   -8.356  3.916  0.061 
 C71 #10    O5 #7       3.507   -0.009    0.241   -0.250   -8.382  3.916  0.061 
 C8 #11     S1 #1       3.405    0.891    2.080   -1.189   -0.678  4.286  0.134 
 C8 #11     N4 #5       3.704   -0.034    0.211   -0.245   -0.431  4.055  0.068 
 C8 #11     C5 #6       3.959   -0.064    0.103   -0.167    1.360  4.095  0.067 
 C9 #12     S1 #1       4.458   -0.126    0.080   -0.206    3.657  4.286  0.134 
 C9 #12     N4 #5       4.666   -0.043    0.011   -0.054    2.419  4.055  0.068 
 C9 #12     C5 #6       4.733   -0.042    0.010   -0.052   -8.029  4.095  0.067 
 C9 #12     S6 #8       3.335    1.238    2.597   -1.359    2.670  4.286  0.134 
 C9 #12     C71 #10     3.606    0.071    0.434   -0.362   -2.146  4.193  0.068 
 C10 #13    S6 #8       4.648   -0.110    0.047   -0.157    2.566  4.286  0.134 
 C10 #13    C7 #9       3.774   -0.017    0.252   -0.269   -0.709  4.193  0.068 
 C10 #13    C71 #10     4.840   -0.042    0.010   -0.053   -2.139  4.193  0.068 
 C11 #14    C7 #9       4.285   -0.066    0.051   -0.118   -0.798  4.193  0.068 
 C11 #14    C8 #11      2.823    3.591    5.329   -1.738   -0.353  4.193  0.068 
 C12 #15    S1 #1       4.777   -0.099    0.033   -0.131    3.416  4.286  0.134 
 C12 #15    S6 #8       5.035   -0.077    0.016   -0.093    2.370  4.286  0.134 
 C12 #15    C7 #9       3.772   -0.016    0.254   -0.270   -0.710  4.193  0.068 
 C12 #15    C71 #10     4.564   -0.055    0.023   -0.078   -2.267  4.193  0.068 
 C12 #15    C9 #12      2.786    4.079    5.968   -1.888    1.976  4.193  0.068 
 C13 #16    S1 #1       3.625    0.241    1.036   -0.795    4.487  4.286  0.134 
 C13 #16    N4 #5       4.474   -0.052    0.019   -0.071    2.521  4.055  0.068 
 C13 #16    S6 #8       3.858   -0.034    0.497   -0.531    2.314  4.286  0.134 
 C13 #16    C71 #10     3.225    0.746    1.489   -0.743   -2.395  4.193  0.068 
 C13 #16    C10 #13     2.787    4.075    5.962   -1.887    1.976  4.193  0.068 
 C14 #17    C8 #11      4.323   -0.059    0.031   -0.090    0.310  4.075  0.067 
 C14 #17    C9 #12      3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C14 #17    C13 #16     3.804   -0.050    0.158   -0.209   -1.391  4.075  0.067 
 H21 #18    O3 #4       2.754    0.080    0.305   -0.226    0.000  3.280  0.036 
 H21 #18    N4 #5       3.108    0.016    0.161   -0.145    0.000  3.563  0.030 
 H21 #18    C71 #10     3.284    0.019    0.145   -0.125    0.000  3.793  0.025 
 H11 #19    O3 #4       2.753    0.080    0.307   -0.226    0.000  3.280  0.036 
 H11 #19    N4 #5       3.109    0.016    0.160   -0.144    0.000  3.563  0.030 
 H11 #19    C71 #10     3.284    0.019    0.145   -0.125    0.000  3.793  0.025 
 H9 #20     S6 #8       3.152    0.252    0.623   -0.372   -3.764  3.929  0.044 
 H9 #20     C7 #9       2.724    0.652    1.069   -0.417    0.978  3.793  0.025 
 H9 #20     C71 #10     3.789   -0.025    0.025   -0.049    2.725  3.793  0.025 
 H9 #20     C11 #14     3.403   -0.005    0.095   -0.100   -1.553  3.793  0.025 
 H9 #20     C12 #15     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H9 #20     C13 #16     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #21    C8 #11      3.411   -0.006    0.092   -0.098    0.307  3.793  0.025 
 H10 #21    C12 #15     3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H10 #21    C13 #16     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #21    C14 #17     2.731    0.373    0.709   -0.335    1.928  3.599  0.028 
 H10 #21    H9 #20      2.451    0.071    0.221   -0.150    2.241  2.970  0.022 
 H12 #22    C8 #11      3.411   -0.006    0.092   -0.098    0.307  3.793  0.025 
 H12 #22    C9 #12      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H12 #22    C10 #13     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #22    C14 #17     2.731    0.374    0.709   -0.336    1.928  3.599  0.028 
 H13 #23    S1 #1       3.336    0.072    0.330   -0.258   -4.869  3.929  0.044 
 H13 #23    S6 #8       4.081   -0.042    0.027   -0.069   -2.918  3.929  0.044 
 H13 #23    C7 #9       2.719    0.666    1.088   -0.422    0.979  3.793  0.025 
 H13 #23    C71 #10     3.119    0.087    0.262   -0.175    3.301  3.793  0.025 
 H13 #23    C9 #12      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H13 #23    C10 #13     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H13 #23    C11 #14     3.403   -0.005    0.095   -0.100   -1.553  3.793  0.025 
 H13 #23    H12 #22     2.450    0.071    0.222   -0.151    2.241  2.970  0.022 
 H141 #24   C10 #13     3.378   -0.001    0.104   -0.104    0.000  3.793  0.025 
 H141 #24   C12 #15     2.677    0.795    1.262   -0.467    0.000  3.793  0.025 
 H141 #24   C13 #16     4.053   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H141 #24   H12 #22     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H142 #25   C9 #12      4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H142 #25   C10 #13     2.677    0.795    1.262   -0.467    0.000  3.793  0.025 
 H142 #25   C12 #15     3.379   -0.001    0.104   -0.104    0.000  3.793  0.025 
 H142 #25   H10 #21     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H143 #26   C10 #13     3.020    0.158    0.374   -0.215    0.000  3.793  0.025 
 H143 #26   C12 #15     3.021    0.158    0.373   -0.215    0.000  3.793  0.025 
 H143 #26   H10 #21     3.139   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H143 #26   H12 #22     3.139   -0.019    0.011   -0.030    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FONCOA

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N          11
      PI PAIR ON SP2-N           7
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         3    C4 #4         1
 O1 #5         7    C5 #6         3    N1 #7        10    C6 #8         1
 C7 #9        20    O2 #10        7    N2 #11       10    C8 #12       20
 C9 #13       20    C10 #14       1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19       28    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 H15 #29       5    H16 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       C=ON   C4 #4       CR  
 O1 #5       O=CN   C5 #6       C=ON   N1 #7       NC=O   C6 #8       CR  
 C7 #9       CR4R   O2 #10      O=CN   N2 #11      NC=O   C8 #12      CR4R
 C9 #13      CR4R   C10 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HNCO   H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 H15 #29     HC     H16 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.569    C4 #4      0.361
 O1 #5     -0.570    C5 #6      0.577    N1 #7     -0.510    C6 #8      0.000
 C7 #9      0.278    O2 #10    -0.570    N2 #11    -0.730    C8 #12     0.000
 C9 #13     0.225    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.370    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000    H16 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 O1 #5      0.000    C5 #6      0.000    N1 #7      0.000    C6 #8      0.000
 C7 #9      0.000    O2 #10     0.000    N2 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000    H16 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     47.11940
 
 Bond Stretching          2.69708
 Angle Bending            6.55895
 Out-of-Plane Bending    -2.61868
 Stretch-Bend            -0.01913
 Bond Torsion
     Rotatable Bonds     -4.60201
     Ring Bonds          15.46566
     Total Torsion       10.86364
 Nonbonded
     vdW Repulsion       40.09876
     vdW Attraction     -25.78075
     Net vdW             14.31801
 Electrostatic           15.31953
 
     RMS gradient =  2.55E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C6 #8          1    1     0      1.529    1.508    0.021     0.129     4.258
 C1 #1      H1 #15         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #1      H2 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H3 #17         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #2      C4 #4          1    1     0      1.536    1.508    0.028     0.235     4.258
 C2 #2      C6 #8          1    1     0      1.543    1.508    0.035     0.350     4.258
 C2 #2      H6 #20         1    5     0      1.098    1.093    0.005     0.010     4.766
 C2 #2      H7 #21         1    5     0      1.099    1.093    0.006     0.012     4.766
 C3 #3      C4 #4          3    1     0      1.548    1.492    0.056     0.838     4.190
 C3 #3      N1 #7          3   10     0      1.381    1.369    0.012     0.062     5.829
 C3 #3      O2 #10         3    7     0      1.227    1.222    0.005     0.022    12.950
 C4 #4      N2 #11         1   10     0      1.465    1.436    0.029     0.274     4.664
 C4 #4      H16 #30        1    5     0      1.096    1.093    0.003     0.004     4.766
 O1 #5      C5 #6          7    3     0      1.231    1.222    0.009     0.080    12.950
 C5 #6      C7 #9          3   20     0      1.565    1.530    0.035     0.270     3.298
 C5 #6      N2 #11         3   10     0      1.382    1.369    0.013     0.073     5.829
 N1 #7      C7 #9         10   20     0      1.473    1.456    0.017     0.082     4.240
 N1 #7      C9 #13        10   20     0      1.454    1.456   -0.002     0.001     4.240
 C6 #8      C10 #14        1    1     0      1.532    1.508    0.024     0.165     4.258
 C6 #8      H4 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #9      C8 #12        20   20     0      1.539    1.526    0.013     0.045     3.663
 C7 #9      H8 #22        20    5     0      1.098    1.093    0.005     0.008     4.852
 N2 #11     H5 #19        10   28     0      1.013    1.015   -0.002     0.002     6.663
 C8 #12     C9 #13        20   20     0      1.534    1.526    0.008     0.018     3.663
 C8 #12     H9 #23        20    5     0      1.094    1.093    0.001     0.000     4.852
 C8 #12     H10 #24       20    5     0      1.096    1.093    0.003     0.004     4.852
 C9 #13     H11 #25       20    5     0      1.093    1.093    0.000     0.000     4.852
 C9 #13     H12 #26       20    5     0      1.094    1.093    0.001     0.000     4.852
 C10 #14    H13 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #14    H14 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #14    H15 #29        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.6971


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C6   C1 #1      H1     1    1    5    0     111.267    110.549      0.718      0.007      0.636
 C6   C1 #1      H2     1    1    5    0     111.341    110.549      0.792      0.009      0.636
 C6   C1 #1      H3     1    1    5    0     110.774    110.549      0.225      0.001      0.636
 H1   C1 #1      H2     5    1    5    0     108.258    108.836     -0.578      0.004      0.516
 H1   C1 #1      H3     5    1    5    0     107.943    108.836     -0.893      0.009      0.516
 H2   C1 #1      H3     5    1    5    0     107.089    108.836     -1.747      0.035      0.516
 C4   C2 #2      C6     1    1    1    0     115.581    109.608      5.973      0.638      0.851
 C4   C2 #2      H6     1    1    5    0     108.918    110.549     -1.631      0.038      0.636
 C4   C2 #2      H7     1    1    5    0     108.765    110.549     -1.784      0.045      0.636
 C6   C2 #2      H6     1    1    5    0     108.542    110.549     -2.007      0.057      0.636
 C6   C2 #2      H7     1    1    5    0     108.618    110.549     -1.931      0.053      0.636
 H6   C2 #2      H7     5    1    5    0     105.997    108.836     -2.839      0.093      0.516
 C4   C3 #3      N1     1    3   10    0     112.237    112.735     -0.498      0.005      0.984
 C4   C3 #3      O2     1    3    7    0     124.509    124.410      0.099      0.000      0.938
 N1   C3 #3      O2    10    3    7    0     122.956    127.152     -4.196      0.360      0.907
 C2   C4 #4      C3     1    1    3    0     110.579    107.517      3.062      0.156      0.777
 C2   C4 #4      N2     1    1   10    0     111.740    109.960      1.780      0.072      1.050
 C2   C4 #4      H16    1    1    5    0     110.706    110.549      0.157      0.000      0.636
 C3   C4 #4      N2     3    1   10    0     109.544    102.655      6.889      0.628      0.634
 C3   C4 #4      H16    3    1    5    0     106.441    108.385     -1.944      0.055      0.650
 N2   C4 #4      H16   10    1    5    0     107.649    107.646      0.003      0.000      0.740
 O1   C5 #6      C7     7    3   20    0     125.773    129.492     -3.719      0.222      0.713
 O1   C5 #6      N2     7    3   10    0     118.809    127.152     -8.343      1.465      0.907
 C7   C5 #6      N2    20    3   10    0     115.412    115.213      0.199      0.001      1.019
 C3   N1 #7      C7     3   10   20    0     124.668    122.540      2.128      0.092      0.936
 C3   N1 #7      C9     3   10   20    0     126.381    122.540      3.841      0.295      0.936
 C7   N1 #7      C9    20   10   20    4      94.263     91.694      2.569      0.196      1.381
 C1   C6 #8      C2     1    1    1    0     112.552    109.608      2.944      0.158      0.851
 C1   C6 #8      C10    1    1    1    0     109.687    109.608      0.079      0.000      0.851
 C1   C6 #8      H4     1    1    5    0     108.236    110.549     -2.313      0.076      0.636
 C2   C6 #8      C10    1    1    1    0     109.611    109.608      0.003      0.000      0.851
 C2   C6 #8      H4     1    1    5    0     109.352    110.549     -1.197      0.020      0.636
 C10  C6 #8      H4     1    1    5    0     107.252    110.549     -3.297      0.155      0.636
 C5   C7 #9      N1     3   20   10    0     115.264    113.988      1.276      0.036      1.016
 C5   C7 #9      C8     3   20   20    0     118.296    118.273      0.023      0.000      0.849
 C5   C7 #9      H8     3   20    5    0     111.535    112.989     -1.454      0.029      0.624
 N1   C7 #9      C8    10   20   20    4      85.980     87.497     -1.517      0.075      1.468
 N1   C7 #9      H8    10   20    5    0     110.001    112.010     -2.009      0.059      0.663
 C8   C7 #9      H8    20   20    5    0     113.318    113.940     -0.622      0.005      0.564
 C4   N2 #11     C5     1   10    3    0     121.088    119.600      1.488      0.039      0.821
 C4   N2 #11     H5     1   10   28    0     118.889    120.066     -1.177      0.017      0.552
 C5   N2 #11     H5     3   10   28    0     111.716    120.277     -8.561      0.979      0.575
 C7   C8 #12     C9    20   20   20    4      88.527     90.294     -1.767      0.080      1.149
 C7   C8 #12     H9    20   20    5    0     115.253    113.940      1.313      0.021      0.564
 C7   C8 #12     H10   20   20    5    0     114.424    113.940      0.484      0.003      0.564
 C9   C8 #12     H9    20   20    5    0     115.119    113.940      1.179      0.017      0.564
 C9   C8 #12     H10   20   20    5    0     113.825    113.940     -0.115      0.000      0.564
 H9   C8 #12     H10    5   20    5    0     108.739    109.107     -0.368      0.001      0.439
 N1   C9 #13     C8    10   20   20    4      86.801     87.497     -0.696      0.016      1.468
 N1   C9 #13     H11   10   20    5    0     115.081    112.010      3.071      0.134      0.663
 N1   C9 #13     H12   10   20    5    0     112.206    112.010      0.196      0.001      0.663
 C8   C9 #13     H11   20   20    5    0     115.142    113.940      1.202      0.018      0.564
 C8   C9 #13     H12   20   20    5    0     115.488    113.940      1.548      0.029      0.564
 H11  C9 #13     H12    5   20    5    0     110.422    109.107      1.315      0.016      0.439
 C6   C10 #14    H13    1    1    5    0     111.316    110.549      0.767      0.008      0.636
 C6   C10 #14    H14    1    1    5    0     110.818    110.549      0.269      0.001      0.636
 C6   C10 #14    H15    1    1    5    0     110.813    110.549      0.264      0.001      0.636
 H13  C10 #14    H14    5    1    5    0     108.007    108.836     -0.829      0.008      0.516
 H13  C10 #14    H15    5    1    5    0     108.077    108.836     -0.759      0.007      0.516
 H14  C10 #14    H15    5    1    5    0     107.669    108.836     -1.167      0.016      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.5589


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C6   C1 #1      H1     1    1    5    0     111.267      0.718      0.021      0.009      0.227
 H1   C1 #1      C6     5    1    1    0     111.267      0.718      0.002      0.000      0.070
 C6   C1 #1      H2     1    1    5    0     111.341      0.792      0.021      0.009      0.227
 H2   C1 #1      C6     5    1    1    0     111.341      0.792      0.001      0.000      0.070
 C6   C1 #1      H3     1    1    5    0     110.774      0.225      0.021      0.003      0.227
 H3   C1 #1      C6     5    1    1    0     110.774      0.225      0.002      0.000      0.070
 H1   C1 #1      H2     5    1    5    0     108.258     -0.578      0.002      0.000      0.115
 H2   C1 #1      H1     5    1    5    0     108.258     -0.578      0.001      0.000      0.115
 H1   C1 #1      H3     5    1    5    0     107.943     -0.893      0.002     -0.001      0.115
 H3   C1 #1      H1     5    1    5    0     107.943     -0.893      0.002     -0.001      0.115
 H2   C1 #1      H3     5    1    5    0     107.089     -1.747      0.001     -0.001      0.115
 H3   C1 #1      H2     5    1    5    0     107.089     -1.747      0.002     -0.001      0.115
 C4   C2 #2      C6     1    1    1    0     115.581      5.973      0.028      0.088      0.206
 C6   C2 #2      C4     1    1    1    0     115.581      5.973      0.035      0.108      0.206
 C4   C2 #2      H6     1    1    5    0     108.918     -1.631      0.028     -0.026      0.227
 H6   C2 #2      C4     5    1    1    0     108.918     -1.631      0.005     -0.002      0.070
 C4   C2 #2      H7     1    1    5    0     108.765     -1.784      0.028     -0.029      0.227
 H7   C2 #2      C4     5    1    1    0     108.765     -1.784      0.006     -0.002      0.070
 C6   C2 #2      H6     1    1    5    0     108.542     -2.007      0.035     -0.040      0.227
 H6   C2 #2      C6     5    1    1    0     108.542     -2.007      0.005     -0.002      0.070
 C6   C2 #2      H7     1    1    5    0     108.618     -1.931      0.035     -0.039      0.227
 H7   C2 #2      C6     5    1    1    0     108.618     -1.931      0.006     -0.002      0.070
 H6   C2 #2      H7     5    1    5    0     105.997     -2.839      0.005     -0.005      0.115
 H7   C2 #2      H6     5    1    5    0     105.997     -2.839      0.006     -0.005      0.115
 C4   C3 #3      N1     1    3   10    0     112.237     -0.498      0.056     -0.016      0.223
 N1   C3 #3      C4    10    3    1    0     112.237     -0.498      0.012     -0.011      0.732
 C4   C3 #3      O2     1    3    7    0     124.509      0.099      0.056      0.002      0.154
 O2   C3 #3      C4     7    3    1    0     124.509      0.099      0.005      0.001      0.856
 N1   C3 #3      O2    10    3    7    0     122.956     -4.196      0.012     -0.046      0.353
 O2   C3 #3      N1     7    3   10    0     122.956     -4.196      0.005     -0.040      0.771
 C2   C4 #4      C3     1    1    3    0     110.579      3.062      0.028      0.046      0.211
 C3   C4 #4      C2     3    1    1    0     110.579      3.062      0.056      0.039      0.092
 C2   C4 #4      N2     1    1   10    0     111.740      1.780      0.028      0.024      0.187
 N2   C4 #4      C2    10    1    1    0     111.740      1.780      0.029      0.044      0.338
 C2   C4 #4      H16    1    1    5    0     110.706      0.157      0.028      0.003      0.227
 H16  C4 #4      C2     5    1    1    0     110.706      0.157      0.003      0.000      0.070
 C3   C4 #4      N2     3    1   10    0     109.544      6.889      0.056      0.037      0.038
 N2   C4 #4      C3    10    1    3    0     109.544      6.889      0.029      0.099      0.195
 C3   C4 #4      H16    3    1    5    0     106.441     -1.944      0.056     -0.043      0.157
 H16  C4 #4      C3     5    1    3    0     106.441     -1.944      0.003     -0.002      0.115
 N2   C4 #4      H16   10    1    5    0     107.649      0.003      0.029      0.000      0.261
 H16  C4 #4      N2     5    1   10    0     107.649      0.003      0.003      0.000      0.043
 O1   C5 #6      C7     7    3   20    0     125.773     -3.719      0.009     -0.076      0.865
 C7   C5 #6      O1    20    3    7    0     125.773     -3.719      0.035      0.059     -0.181
 O1   C5 #6      N2     7    3   10    0     118.809     -8.343      0.009     -0.151      0.771
 N2   C5 #6      O1    10    3    7    0     118.809     -8.343      0.013     -0.099      0.353
 C7   C5 #6      N2    20    3   10    0     115.412      0.199      0.035      0.005      0.300
 N2   C5 #6      C7    10    3   20    0     115.412      0.199      0.013      0.002      0.300
 C3   N1 #7      C7     3   10   20    0     124.668      2.128      0.012      0.020      0.300
 C7   N1 #7      C3    20   10    3    0     124.668      2.128      0.017      0.027      0.300
 C3   N1 #7      C9     3   10   20    0     126.381      3.841      0.012      0.036      0.300
 C9   N1 #7      C3    20   10    3    0     126.381      3.841     -0.002     -0.005      0.300
 C7   N1 #7      C9    20   10   20    4      94.263      2.569      0.017      0.032      0.300
 C9   N1 #7      C7    20   10   20    4      94.263      2.569     -0.002     -0.003      0.300
 C1   C6 #8      C2     1    1    1    0     112.552      2.944      0.021      0.032      0.206
 C2   C6 #8      C1     1    1    1    0     112.552      2.944      0.035      0.053      0.206
 C1   C6 #8      C10    1    1    1    0     109.687      0.079      0.021      0.001      0.206
 C10  C6 #8      C1     1    1    1    0     109.687      0.079      0.024      0.001      0.206
 C1   C6 #8      H4     1    1    5    0     108.236     -2.313      0.021     -0.028      0.227
 H4   C6 #8      C1     5    1    1    0     108.236     -2.313      0.003     -0.001      0.070
 C2   C6 #8      C10    1    1    1    0     109.611      0.003      0.035      0.000      0.206
 C10  C6 #8      C2     1    1    1    0     109.611      0.003      0.024      0.000      0.206
 C2   C6 #8      H4     1    1    5    0     109.352     -1.197      0.035     -0.024      0.227
 H4   C6 #8      C2     5    1    1    0     109.352     -1.197      0.003     -0.001      0.070
 C10  C6 #8      H4     1    1    5    0     107.252     -3.297      0.024     -0.045      0.227
 H4   C6 #8      C10    5    1    1    0     107.252     -3.297      0.003     -0.002      0.070
 C5   C7 #9      N1     3   20   10    0     115.264      1.276      0.035      0.034      0.300
 N1   C7 #9      C5    10   20    3    0     115.264      1.276      0.017      0.016      0.300
 C5   C7 #9      C8     3   20   20    0     118.296      0.023      0.035      0.001      0.300
 C8   C7 #9      C5    20   20    3    0     118.296      0.023      0.013      0.000      0.300
 C5   C7 #9      H8     3   20    5    0     111.535     -1.454      0.035      0.006     -0.049
 H8   C7 #9      C5     5   20    3    0     111.535     -1.454      0.005     -0.003      0.171
 N1   C7 #9      C8    10   20   20    4      85.980     -1.517      0.017     -0.019      0.300
 C8   C7 #9      N1    20   20   10    4      85.980     -1.517      0.013     -0.015      0.300
 N1   C7 #9      H8    10   20    5    0     110.001     -2.009      0.017     -0.025      0.300
 H8   C7 #9      N1     5   20   10    0     110.001     -2.009      0.005     -0.002      0.100
 C8   C7 #9      H8    20   20    5    0     113.318     -0.622      0.013     -0.002      0.079
 H8   C7 #9      C8     5   20   20    0     113.318     -0.622      0.005     -0.001      0.101
 C4   N2 #11     C5     1   10    3    0     121.088      1.488      0.029     -0.002     -0.021
 C5   N2 #11     C4     3   10    1    0     121.088      1.488      0.013      0.017      0.340
 C4   N2 #11     H5     1   10   28    0     118.889     -1.177      0.029     -0.013      0.155
 H5   N2 #11     C4    28   10    1    0     118.889     -1.177     -0.002      0.000     -0.051
 C5   N2 #11     H5     3   10   28    0     111.716     -8.561      0.013     -0.039      0.137
 H5   N2 #11     C5    28   10    3    0     111.716     -8.561     -0.002      0.003      0.066
 C7   C8 #12     C9    20   20   20    4      88.527     -1.767      0.013     -0.017      0.283
 C9   C8 #12     C7    20   20   20    4      88.527     -1.767      0.008     -0.011      0.283
 C7   C8 #12     H9    20   20    5    0     115.253      1.313      0.013      0.003      0.079
 H9   C8 #12     C7     5   20   20    0     115.253      1.313      0.001      0.000      0.101
 C7   C8 #12     H10   20   20    5    0     114.424      0.484      0.013      0.001      0.079
 H10  C8 #12     C7     5   20   20    0     114.424      0.484      0.003      0.000      0.101
 C9   C8 #12     H9    20   20    5    0     115.119      1.179      0.008      0.002      0.079
 H9   C8 #12     C9     5   20   20    0     115.119      1.179      0.001      0.000      0.101
 C9   C8 #12     H10   20   20    5    0     113.825     -0.115      0.008      0.000      0.079
 H10  C8 #12     C9     5   20   20    0     113.825     -0.115      0.003      0.000      0.101
 H9   C8 #12     H10    5   20    5    0     108.739     -0.368      0.001      0.000      0.182
 H10  C8 #12     H9     5   20    5    0     108.739     -0.368      0.003     -0.001      0.182
 N1   C9 #13     C8    10   20   20    4      86.801     -0.696     -0.002      0.001      0.300
 C8   C9 #13     N1    20   20   10    4      86.801     -0.696      0.008     -0.004      0.300
 N1   C9 #13     H11   10   20    5    0     115.081      3.071     -0.002     -0.004      0.300
 H11  C9 #13     N1     5   20   10    0     115.081      3.071      0.000      0.000      0.100
 N1   C9 #13     H12   10   20    5    0     112.206      0.196     -0.002      0.000      0.300
 H12  C9 #13     N1     5   20   10    0     112.206      0.196      0.001      0.000      0.100
 C8   C9 #13     H11   20   20    5    0     115.142      1.202      0.008      0.002      0.079
 H11  C9 #13     C8     5   20   20    0     115.142      1.202      0.000      0.000      0.101
 C8   C9 #13     H12   20   20    5    0     115.488      1.548      0.008      0.003      0.079
 H12  C9 #13     C8     5   20   20    0     115.488      1.548      0.001      0.000      0.101
 H11  C9 #13     H12    5   20    5    0     110.422      1.315      0.000      0.000      0.182
 H12  C9 #13     H11    5   20    5    0     110.422      1.315      0.001      0.000      0.182
 C6   C10 #14    H13    1    1    5    0     111.316      0.767      0.024      0.010      0.227
 H13  C10 #14    C6     5    1    1    0     111.316      0.767      0.002      0.000      0.070
 C6   C10 #14    H14    1    1    5    0     110.818      0.269      0.024      0.004      0.227
 H14  C10 #14    C6     5    1    1    0     110.818      0.269      0.002      0.000      0.070
 C6   C10 #14    H15    1    1    5    0     110.813      0.264      0.024      0.004      0.227
 H15  C10 #14    C6     5    1    1    0     110.813      0.264      0.002      0.000      0.070
 H13  C10 #14    H14    5    1    5    0     108.007     -0.829      0.002     -0.001      0.115
 H14  C10 #14    H13    5    1    5    0     108.007     -0.829      0.002     -0.001      0.115
 H13  C10 #14    H15    5    1    5    0     108.077     -0.759      0.002     -0.001      0.115
 H15  C10 #14    H13    5    1    5    0     108.077     -0.759      0.002      0.000      0.115
 H14  C10 #14    H15    5    1    5    0     107.669     -1.167      0.002     -0.001      0.115
 H15  C10 #14    H14    5    1    5    0     107.669     -1.167      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0191


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   C3   N1   O2 #10         1  3 10  7         5.050       0.072      0.129
 C4   C3   O2   N1 #7          1  3  7 10        -5.674       0.091      0.129
 N1   C3   O2   C4 #4         10  3  7  1         5.572       0.088      0.129
 O1   C5   C7   N2 #11         7  3 20 10        -0.780       0.002      0.129
 O1   C5   N2   C7 #9          7  3 10 20         0.722       0.001      0.129
 C7   C5   N2   O1 #5         20  3 10  7        -0.701       0.001      0.129
 C3   N1   C7   C9 #13         3 10 20 20       -39.089      -0.670     -0.020
 C3   N1   C9   C7 #9          3 10 20 20        40.101      -0.705     -0.020
 C7   N1   C9   C3 #3         20 10 20  3       -31.334      -0.430     -0.020
 C4   N2   C5   H5 #19         1 10  3 28       -29.559      -0.383     -0.020
 C4   N2   H5   C5 #6          1 10 28  3        28.849      -0.365     -0.020
 C5   N2   H5   C4 #4          3 10 28  1       -27.048      -0.321     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.6187


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C6 #8      C2 #2      C4        1   1   1   1     0      59.078     0.579   0.103   0.681   0.332
 C1   C6 #8      C2 #2      H6        1   1   1   5     0     -63.585    -0.041   0.639  -0.630   0.264
 C1   C6 #8      C2 #2      H7        1   1   1   5     0    -178.402     0.000   0.639  -0.630   0.264
 C1   C6 #8      C10 #14    H13       1   1   1   5     0      61.803    -0.018   0.639  -0.630   0.264
 C1   C6 #8      C10 #14    H14       1   1   1   5     0     -58.421     0.030   0.639  -0.630   0.264
 C1   C6 #8      C10 #14    H15       1   1   1   5     0    -177.888     0.000   0.639  -0.630   0.264
 C2   C4 #4      C3 #3      N1        1   1   3  10     0    -172.894     0.061  -0.927   1.112   1.388
 C2   C4 #4      C3 #3      O2        1   1   3   7     0      13.237     1.109   0.825   0.139   0.325
 C2   C4 #4      N2 #11     C5        1   1  10   3     0     174.423     0.024  -1.027   0.694   0.948
 C2   C4 #4      N2 #11     H5        1   1  10  28     0     -39.871     0.414   0.552  -0.380   0.326
 C2   C6 #8      C1 #1      H1        1   1   1   5     0      55.012     0.084   0.639  -0.630   0.264
 C2   C6 #8      C1 #1      H2        1   1   1   5     0     -65.852    -0.068   0.639  -0.630   0.264
 C2   C6 #8      C1 #1      H3        1   1   1   5     0     175.093     0.001   0.639  -0.630   0.264
 C2   C6 #8      C10 #14    H13       1   1   1   5     0     -62.246    -0.024   0.639  -0.630   0.264
 C2   C6 #8      C10 #14    H14       1   1   1   5     0     177.530     0.000   0.639  -0.630   0.264
 C2   C6 #8      C10 #14    H15       1   1   1   5     0      58.063     0.035   0.639  -0.630   0.264
 C3   C4 #4      C2 #2      C6        3   1   1   1     0    -175.504     0.001   0.066  -0.156   0.143
 C3   C4 #4      C2 #2      H6        3   1   1   5     0     -53.041    -0.168  -0.256   0.058   0.000
 C3   C4 #4      C2 #2      H7        3   1   1   5     0      62.053    -0.143  -0.256   0.058   0.000
 C3   C4 #4      N2 #11     C5        3   1  10   3     0      51.528     1.036   3.100  -2.529   1.494
 C3   C4 #4      N2 #11     H5        3   1  10  28     0    -162.766     0.103   0.079   0.280   0.402
 C3   N1 #7      C7 #9      C5        3  10  20   3     0       5.052     0.000   0.000   0.000   0.000
 C3   N1 #7      C7 #9      C8        3  10  20  20     0     124.543     0.000   0.000   0.000   0.000
 C3   N1 #7      C7 #9      H8        3  10  20   5     0    -122.085     0.000   0.000   0.000   0.000
 C3   N1 #7      C9 #13     C8        3  10  20  20     0    -123.489     0.000   0.000   0.000   0.000
 C3   N1 #7      C9 #13     H11       3  10  20   5     0      -7.151     0.000   0.000   0.000   0.000
 C3   N1 #7      C9 #13     H12       3  10  20   5     0     120.235     0.000   0.000   0.000   0.000
 C4   C2 #2      C6 #8      C10       1   1   1   1     0    -178.565     0.001   0.103   0.681   0.332
 C4   C2 #2      C6 #8      H4        1   1   1   5     0     -61.254    -0.011   0.639  -0.630   0.264
 C4   C3 #3      N1 #7      C7        1   3  10  20     0      23.595     0.961   0.000   6.000   0.000
 C4   C3 #3      N1 #7      C9        1   3  10  20     0     152.042     1.319   0.000   6.000   0.000
 C4   N2 #11     C5 #6      O1        1  10   3   7     0     157.829     0.840  -0.319   6.294  -0.147
 C4   N2 #11     C5 #6      C7        1  10   3  20     0     -22.971     0.914   0.000   6.000   0.000
 O1   C5 #6      C7 #9      N1        7   3  20  10     0     172.199     0.024   0.000   0.400   0.400
 O1   C5 #6      C7 #9      C8        7   3  20  20     0      72.642     0.000   0.000   0.000   0.000
 O1   C5 #6      C7 #9      H8        7   3  20   5     0     -61.443     0.000   0.000   0.000  -0.131
 O1   C5 #6      N2 #11     H5        7   3  10  28     0       9.903     1.147   1.435   4.975  -0.454
 C5   C7 #9      N1 #7      C9        3  20  10  20     0    -135.730     0.000   0.000   0.000   0.000
 C5   C7 #9      C8 #12     C9        3  20  20  20     0     131.951     0.000   0.000   0.000   0.000
 C5   C7 #9      C8 #12     H9        3  20  20   5     0    -110.830     0.078   0.000   0.000   0.083
 C5   C7 #9      C8 #12     H10       3  20  20   5     0      16.350     0.069   0.000   0.000   0.083
 C5   N2 #11     C4 #4      H16       3  10   1   5     0     -63.819    -0.415  -2.099   1.363   0.021
 N1   C3 #3      C4 #4      N2       10   3   1  10     0     -49.314     0.589   0.548   0.000   1.795
 N1   C3 #3      C4 #4      H16      10   3   1   5     0      66.803     0.301  -0.412   0.693   0.087
 N1   C7 #9      C5 #6      N2       10  20   3  10     0      -6.937    -0.290   0.000   0.000  -0.300
 N1   C7 #9      C8 #12     C9       10  20  20  20     4      15.331     0.000   0.000   0.000   0.000
 N1   C7 #9      C8 #12     H9       10  20  20   5     0     132.550     0.179   0.000   0.000   0.200
 N1   C7 #9      C8 #12     H10      10  20  20   5     0    -100.271     0.151   0.000   0.000   0.200
 N1   C9 #13     C8 #12     C7       10  20  20  20     4     -15.515     0.000   0.000   0.000   0.000
 N1   C9 #13     C8 #12     H9       10  20  20   5     0    -132.855     0.178   0.000   0.000   0.200
 N1   C9 #13     C8 #12     H10      10  20  20   5     0     100.639     0.153   0.000   0.000   0.200
 C6   C2 #2      C4 #4      N2        1   1   1  10     0      62.192     0.001   0.000   0.000   0.300
 C6   C2 #2      C4 #4      H16       1   1   1   5     0     -57.787     0.040   0.639  -0.630   0.264
 C7   C5 #6      N2 #11     H5       20   3  10  28     0    -170.897     0.150   0.000   6.000   0.000
 C7   N1 #7      C3 #3      O2       20  10   3   7     0    -162.426     0.547   0.000   6.000   0.000
 C7   N1 #7      C9 #13     C8       20  10  20  20     4      16.276     0.000   0.000   0.000   0.000
 C7   N1 #7      C9 #13     H11      20  10  20   5     0     132.615     0.000   0.000   0.000   0.000
 C7   N1 #7      C9 #13     H12      20  10  20   5     0    -100.000     0.000   0.000   0.000   0.000
 C7   C8 #12     C9 #13     H11      20  20  20   5     0    -131.796     0.269  -0.057   0.000   0.307
 C7   C8 #12     C9 #13     H12      20  20  20   5     0      97.607     0.188  -0.057   0.000   0.307
 O2   C3 #3      C4 #4      N2        7   3   1  10     0     136.818     3.099   0.338   2.772   2.145
 O2   C3 #3      C4 #4      H16       7   3   1   5     0    -107.066    -0.779   0.659  -1.407   0.308
 O2   C3 #3      N1 #7      C9        7   3  10  20     0     -33.979     1.874   0.000   6.000   0.000
 N2   C4 #4      C2 #2      H6       10   1   1   5     0    -175.345     0.006   0.000   0.000   0.427
 N2   C4 #4      C2 #2      H7       10   1   1   5     0     -60.250     0.000   0.000   0.000   0.427
 N2   C5 #6      C7 #9      C8       10   3  20  20     0    -106.495    -0.264   0.000   0.000  -0.300
 N2   C5 #6      C7 #9      H8       10   3  20   5     0     119.420    -0.300   0.000   0.000  -0.300
 C8   C7 #9      N1 #7      C9       20  20  10  20     4     -16.238     0.000   0.000   0.000   0.000
 C9   N1 #7      C7 #9      H8       20  10  20   5     0      97.133     0.000   0.000   0.000   0.000
 C9   C8 #12     C7 #9      H8       20  20  20   5     0     -94.734     0.165  -0.057   0.000   0.307
 C10  C6 #8      C1 #1      H1        1   1   1   5     0     -67.302    -0.084   0.639  -0.630   0.264
 C10  C6 #8      C1 #1      H2        1   1   1   5     0     171.834     0.002   0.639  -0.630   0.264
 C10  C6 #8      C1 #1      H3        1   1   1   5     0      52.779     0.123   0.639  -0.630   0.264
 C10  C6 #8      C2 #2      H6        1   1   1   5     0      58.772     0.025   0.639  -0.630   0.264
 C10  C6 #8      C2 #2      H7        1   1   1   5     0     -56.045     0.067   0.639  -0.630   0.264
 H1   C1 #1      C6 #8      H4        5   1   1   5     0     175.984    -0.003   0.284  -1.386   0.314
 H2   C1 #1      C6 #8      H4        5   1   1   5     0      55.120    -0.704   0.284  -1.386   0.314
 H3   C1 #1      C6 #8      H4        5   1   1   5     0     -63.935    -0.911   0.284  -1.386   0.314
 H4   C6 #8      C2 #2      H6        5   1   1   5     0     176.083    -0.003   0.284  -1.386   0.314
 H4   C6 #8      C2 #2      H7        5   1   1   5     0      61.267    -0.855   0.284  -1.386   0.314
 H4   C6 #8      C10 #14    H13       5   1   1   5     0     179.134     0.000   0.284  -1.386   0.314
 H4   C6 #8      C10 #14    H14       5   1   1   5     0      58.910    -0.801   0.284  -1.386   0.314
 H4   C6 #8      C10 #14    H15       5   1   1   5     0     -60.557    -0.839   0.284  -1.386   0.314
 H5   N2 #11     C4 #4      H16      28  10   1   5     0      81.887    -0.271  -0.616   0.000   0.274
 H6   C2 #2      C4 #4      H16       5   1   1   5     0      64.676    -0.925   0.284  -1.386   0.314
 H7   C2 #2      C4 #4      H16       5   1   1   5     0     179.771     0.000   0.284  -1.386   0.314
 H8   C7 #9      C8 #12     H9        5  20  20   5     0      22.485     0.293   0.000   0.000   0.424
 H8   C7 #9      C8 #12     H10       5  20  20   5     0     149.664     0.216   0.000   0.000   0.424
 H9   C8 #12     C9 #13     H11       5  20  20   5     0     110.864     0.400   0.000   0.000   0.424
 H9   C8 #12     C9 #13     H12       5  20  20   5     0     -19.733     0.321   0.000   0.000   0.424
 H10  C8 #12     C9 #13     H11       5  20  20   5     0     -15.641     0.357   0.000   0.000   0.424
 H10  C8 #12     C9 #13     H12       5  20  20   5     0    -146.238     0.253   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =    10.8636


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.036    14.318    40.099   -25.781    15.320    -4.602

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       4.499   -0.046    0.013   -0.059    0.000  3.961  0.068 
 C4 #4      C1 #1       3.115    0.487    1.107   -0.620    0.000  3.938  0.068 
 O1 #5      C3 #3       4.167   -0.051    0.018   -0.069  -25.540  3.776  0.066 
 O1 #5      C4 #4       3.566   -0.059    0.125   -0.184  -14.178  3.747  0.067 
 C5 #6      C2 #2       3.789   -0.062    0.119   -0.181    0.000  3.961  0.068 
 C5 #6      C3 #3       2.942    1.289    2.254   -0.965   27.331  3.984  0.068 
 N1 #7      C2 #2       3.764   -0.066    0.115   -0.180    0.000  3.914  0.070 
 N1 #7      O1 #5       3.728   -0.070    0.067   -0.137   19.165  3.717  0.070 
 C6 #8      C3 #3       3.950   -0.068    0.070   -0.138    0.000  3.961  0.068 
 C6 #8      C5 #6       4.420   -0.050    0.016   -0.066    0.000  3.961  0.068 
 C7 #9      C2 #2       4.350   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C7 #9      C4 #4       2.865    1.548    2.610   -1.062    8.578  3.938  0.068 
 O2 #10     C2 #2       2.829    0.947    1.768   -0.821    0.000  3.747  0.067 
 O2 #10     C5 #6       4.127   -0.053    0.021   -0.073  -26.146  3.776  0.066 
 O2 #10     C7 #9       3.638   -0.065    0.097   -0.161  -10.701  3.747  0.067 
 N2 #11     C1 #1       3.726   -0.062    0.130   -0.193    0.000  3.914  0.070 
 N2 #11     N1 #7       2.792    1.928    3.158   -1.230   32.627  3.890  0.072 
 N2 #11     C6 #8       3.092    0.513    1.158   -0.645    0.000  3.914  0.070 
 N2 #11     O2 #10      3.526   -0.061    0.136   -0.197   28.981  3.717  0.070 
 C8 #12     C3 #3       3.202    0.335    0.875   -0.540    0.000  3.961  0.068 
 C8 #12     C4 #4       3.977   -0.067    0.060   -0.127    0.000  3.938  0.068 
 C8 #12     O1 #5       3.334   -0.001    0.284   -0.285    0.000  3.747  0.067 
 C8 #12     O2 #10      4.005   -0.058    0.028   -0.086    0.000  3.747  0.067 
 C8 #12     N2 #11      3.563   -0.032    0.226   -0.258    0.000  3.914  0.070 
 C9 #13     C4 #4       3.794   -0.064    0.109   -0.173    5.264  3.938  0.068 
 C9 #13     C5 #6       3.479    0.022    0.338   -0.316    9.163  3.961  0.068 
 C9 #13     O2 #10      2.985    0.425    1.008   -0.582  -10.526  3.747  0.067 
 C9 #13     N2 #11      3.955   -0.069    0.061   -0.130  -13.619  3.914  0.070 
 C10 #14    C4 #4       3.925   -0.068    0.071   -0.139    0.000  3.938  0.068 
 C10 #14    N2 #11      4.466   -0.046    0.012   -0.059    0.000  3.914  0.070 
 H1 #15     C2 #2       2.783    0.286    0.584   -0.297    0.000  3.599  0.028 
 H1 #15     C4 #4       3.399   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H1 #15     C10 #14     2.820    0.235    0.508   -0.273    0.000  3.599  0.028 
 H2 #16     C2 #2       2.868    0.178    0.423   -0.245    0.000  3.599  0.028 
 H2 #16     C4 #4       2.851    0.196    0.451   -0.254    0.000  3.599  0.028 
 H2 #16     N2 #11      3.283   -0.018    0.083   -0.101    0.000  3.563  0.030 
 H2 #16     C10 #14     3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H3 #17     C2 #2       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H3 #17     C10 #14     2.695    0.446    0.811   -0.365    0.000  3.599  0.028 
 H4 #18     C4 #4       2.866    0.180    0.426   -0.246    0.000  3.599  0.028 
 H4 #18     N2 #11      2.792    0.248    0.536   -0.289    0.000  3.563  0.030 
 H4 #18     H1 #15      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4 #18     H2 #16      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H4 #18     H3 #17      2.511    0.039    0.168   -0.128    0.000  2.970  0.022 
 H5 #19     C1 #1       3.446   -0.030    0.017   -0.047    0.000  3.276  0.033 
 H5 #19     C2 #2       2.693    0.118    0.354   -0.236    0.000  3.276  0.033 
 H5 #19     C3 #3       3.391   -0.032    0.023   -0.055   15.239  3.299  0.033 
 H5 #19     O1 #5       2.361   -0.018    0.029   -0.048  -21.786  2.443  0.019 
 H5 #19     C6 #8       2.778    0.055    0.249   -0.193    0.000  3.276  0.033 
 H5 #19     C7 #9       3.378   -0.032    0.022   -0.054    7.474  3.276  0.033 
 H5 #19     H4 #18      2.159    0.216    0.439   -0.224    0.000  2.792  0.021 
 H6 #20     C1 #1       2.813    0.243    0.521   -0.277    0.000  3.599  0.028 
 H6 #20     C3 #3       2.703    0.475    0.847   -0.372    0.000  3.633  0.027 
 H6 #20     O2 #10      2.602    0.248    0.573   -0.325    0.000  3.280  0.036 
 H6 #20     N2 #11      3.418   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H6 #20     C10 #14     2.720    0.394    0.739   -0.344    0.000  3.599  0.028 
 H6 #20     H1 #15      2.598    0.010    0.113   -0.103    0.000  2.970  0.022 
 H6 #20     H4 #18      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #21     C1 #1       3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #21     C3 #3       2.774    0.336    0.652   -0.315    0.000  3.633  0.027 
 H7 #21     O2 #10      2.871    0.015    0.188   -0.172    0.000  3.280  0.036 
 H7 #21     N2 #11      2.729    0.348    0.682   -0.335    0.000  3.563  0.030 
 H7 #21     C10 #14     2.699    0.437    0.799   -0.362    0.000  3.599  0.028 
 H7 #21     H4 #18      2.493    0.048    0.183   -0.135    0.000  2.970  0.022 
 H7 #21     H5 #19      2.916   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H8 #22     C3 #3       3.246   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H8 #22     C4 #4       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H8 #22     O1 #5       2.879    0.013    0.182   -0.169    0.000  3.280  0.036 
 H8 #22     N2 #11      3.227   -0.011    0.102   -0.113    0.000  3.563  0.030 
 H8 #22     C9 #13      2.714    0.407    0.756   -0.349    0.000  3.599  0.028 
 H9 #23     C5 #6       3.376   -0.019    0.069   -0.089    0.000  3.633  0.027 
 H9 #23     N1 #7       2.953    0.089    0.290   -0.201    0.000  3.563  0.030 
 H9 #23     H8 #22      2.471    0.059    0.201   -0.142    0.000  2.970  0.022 
 H10 #24    C3 #3       3.503   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H10 #24    O1 #5       3.296   -0.036    0.034   -0.070    0.000  3.280  0.036 
 H10 #24    C5 #6       2.781    0.325    0.635   -0.310    0.000  3.633  0.027 
 H10 #24    N1 #7       2.692    0.420    0.785   -0.365    0.000  3.563  0.030 
 H10 #24    N2 #11      3.537   -0.030    0.033   -0.062    0.000  3.563  0.030 
 H10 #24    H8 #22      3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H11 #25    C3 #3       2.743    0.392    0.731   -0.339    0.000  3.633  0.027 
 H11 #25    C7 #9       3.035    0.055    0.225   -0.170    0.000  3.599  0.028 
 H11 #25    O2 #10      2.801    0.049    0.251   -0.202    0.000  3.280  0.036 
 H11 #25    H9 #23      2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H11 #25    H10 #24     2.456    0.067    0.216   -0.148    0.000  2.970  0.022 
 H12 #26    C3 #3       3.258   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H12 #26    C7 #9       2.758    0.326    0.641   -0.315    0.000  3.599  0.028 
 H12 #26    O2 #10      3.596   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H12 #26    H8 #22      2.930   -0.022    0.026   -0.047    0.000  2.970  0.022 
 H12 #26    H9 #23      2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H12 #26    H10 #24     3.101   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H13 #27    C1 #1       2.776    0.298    0.600   -0.302    0.000  3.599  0.028 
 H13 #27    C2 #2       2.786    0.281    0.576   -0.295    0.000  3.599  0.028 
 H13 #27    H1 #15      2.650   -0.002    0.089   -0.091    0.000  2.970  0.022 
 H13 #27    H3 #17      3.043   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13 #27    H4 #18      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H13 #27    H6 #20      2.539    0.028    0.148   -0.120    0.000  2.970  0.022 
 H13 #27    H7 #21      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H14 #28    C1 #1       2.741    0.356    0.684   -0.328    0.000  3.599  0.028 
 H14 #28    C2 #2       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H14 #28    H3 #17      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H14 #28    H4 #18      2.466    0.062    0.206   -0.144    0.000  2.970  0.022 
 H15 #29    C1 #1       3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H15 #29    C2 #2       2.745    0.349    0.673   -0.325    0.000  3.599  0.028 
 H15 #29    H4 #18      2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H15 #29    H6 #20      3.051   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H15 #29    H7 #21      2.470    0.060    0.202   -0.143    0.000  2.970  0.022 
 H16 #30    C1 #1       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H16 #30    C5 #6       2.777    0.331    0.645   -0.313    0.000  3.633  0.027 
 H16 #30    N1 #7       2.711    0.382    0.731   -0.349    0.000  3.563  0.030 
 H16 #30    C6 #8       2.860    0.187    0.437   -0.250    0.000  3.599  0.028 
 H16 #30    C7 #9       3.023    0.061    0.235   -0.174    0.000  3.599  0.028 
 H16 #30    O2 #10      3.045   -0.025    0.092   -0.118    0.000  3.280  0.036 
 H16 #30    H1 #15      2.952   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H16 #30    H2 #16      2.264    0.269    0.519   -0.250    0.000  2.970  0.022 
 H16 #30    H5 #19      2.617   -0.017    0.048   -0.065    0.000  2.792  0.021 
 H16 #30    H6 #20      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H16 #30    H7 #21      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FORGOI

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 I1 #1        14    O1 #2         7    O2 #3         6    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10        3    C8 #11        1    H2 #12        5
 H3 #13        5    H5 #14        5    H6 #15        5    H81 #16       5
 H82 #17       5    H83 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 I1 #1       I      O1 #2       O=CO   O2 #3       OC=O   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      COO    C8 #11      CR     H2 #12      HC  
 H3 #13      HC     H5 #14      HC     H6 #15      HC     H81 #16     HC  
 H82 #17     HC     H83 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 I1 #1     -0.081    O1 #2     -0.570    O2 #3     -0.430    C1 #4      0.086
 C2 #5     -0.150    C3 #6     -0.150    C4 #7      0.081    C5 #8     -0.150
 C6 #9     -0.150    C7 #10     0.634    C8 #11     0.280    H2 #12     0.150
 H3 #13     0.150    H5 #14     0.150    H6 #15     0.150    H81 #16    0.000
 H82 #17    0.000    H83 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 I1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H5 #14     0.000    H6 #15     0.000    H81 #16    0.000
 H82 #17    0.000    H83 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.14956
 
 Bond Stretching          1.76636
 Angle Bending            3.64967
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.45927
 Bond Torsion
     Rotatable Bonds      0.59097
     Ring Bonds           0.00000
     Total Torsion        0.59097
 Nonbonded
     vdW Repulsion       40.15474
     vdW Attraction     -18.27133
     Net vdW             21.88341
 Electrostatic            1.79988
 
     RMS gradient =  3.70E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 I1 #1      C4 #7         14   37     0      2.078    2.075    0.003     0.001     1.781
 O1 #2      C7 #10         7    3     0      1.221    1.222   -0.001     0.001    12.950
 O2 #3      C7 #10         6    3     0      1.356    1.355    0.001     0.001     5.801
 O2 #3      C8 #11         6    1     0      1.428    1.418    0.010     0.038     5.047
 C1 #4      C2 #5         37   37     0      1.402    1.374    0.028     0.304     5.573
 C1 #4      C6 #9         37   37     0      1.402    1.374    0.028     0.300     5.573
 C1 #4      C7 #10        37    3     1      1.489    1.457    0.032     0.308     4.488
 C2 #5      C3 #6         37   37     0      1.398    1.374    0.024     0.220     5.573
 C2 #5      H2 #12        37    5     0      1.089    1.084    0.005     0.009     5.306
 C3 #6      C4 #7         37   37     0      1.395    1.374    0.021     0.162     5.573
 C3 #6      H3 #13        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #7      C5 #8         37   37     0      1.395    1.374    0.021     0.171     5.573
 C5 #8      C6 #9         37   37     0      1.399    1.374    0.025     0.236     5.573
 C5 #8      H5 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #9      H6 #15        37    5     0      1.087    1.084    0.003     0.005     5.306
 C8 #11     H81 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #11     H82 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #11     H83 #18        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.7664


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   O2 #3      C8     3    6    1    0     113.924    108.055      5.869      0.668      0.923
 C2   C1 #4      C6    37   37   37    0     119.336    119.977     -0.641      0.006      0.669
 C2   C1 #4      C7    37   37    3    1     118.151    114.475      3.676      0.230      0.798
 C6   C1 #4      C7    37   37    3    1     122.513    114.475      8.038      1.067      0.798
 C1   C2 #5      C3    37   37   37    0     120.433    119.977      0.456      0.003      0.669
 C1   C2 #5      H2    37   37    5    0     120.219    120.571     -0.352      0.002      0.563
 C3   C2 #5      H2    37   37    5    0     119.348    120.571     -1.223      0.019      0.563
 C2   C3 #6      C4    37   37   37    0     119.721    119.977     -0.256      0.001      0.669
 C2   C3 #6      H3    37   37    5    0     119.204    120.571     -1.367      0.023      0.563
 C4   C3 #6      H3    37   37    5    0     121.075    120.571      0.504      0.003      0.563
 I1   C4 #7      C3    14   37   37    0     119.803    118.045      1.758      0.058      0.861
 I1   C4 #7      C5    14   37   37    0     119.790    118.045      1.745      0.057      0.861
 C3   C4 #7      C5    37   37   37    0     120.407    119.977      0.430      0.003      0.669
 C4   C5 #8      C6    37   37   37    0     119.860    119.977     -0.117      0.000      0.669
 C4   C5 #8      H5    37   37    5    0     120.946    120.571      0.375      0.002      0.563
 C6   C5 #8      H5    37   37    5    0     119.195    120.571     -1.376      0.024      0.563
 C1   C6 #9      C5    37   37   37    0     120.244    119.977      0.267      0.001      0.669
 C1   C6 #9      H6    37   37    5    0     120.936    120.571      0.365      0.002      0.563
 C5   C6 #9      H6    37   37    5    0     118.820    120.571     -1.751      0.038      0.563
 O1   C7 #10     O2     7    3    6    0     125.825    124.425      1.400      0.049      1.155
 O1   C7 #10     C1     7    3   37    1     123.473    119.968      3.505      0.193      0.734
 O2   C7 #10     C1     6    3   37    1     110.702    102.881      7.821      1.024      0.808
 O2   C8 #11     H81    6    1    5    0     110.507    108.577      1.930      0.063      0.781
 O2   C8 #11     H82    6    1    5    0     110.507    108.577      1.930      0.063      0.781
 O2   C8 #11     H83    6    1    5    0     108.032    108.577     -0.545      0.005      0.781
 H81  C8 #11     H82    5    1    5    0     110.803    108.836      1.967      0.043      0.516
 H81  C8 #11     H83    5    1    5    0     108.451    108.836     -0.385      0.002      0.516
 H82  C8 #11     H83    5    1    5    0     108.451    108.836     -0.385      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.6497


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   O2 #3      C8     3    6    1    0     113.924      5.869      0.001      0.005      0.252
 C8   O2 #3      C7     1    6    3    0     113.924      5.869      0.010     -0.023     -0.153
 C2   C1 #4      C6    37   37   37    0     119.336     -0.641      0.028      0.019     -0.411
 C6   C1 #4      C2    37   37   37    0     119.336     -0.641      0.028      0.019     -0.411
 C2   C1 #4      C7    37   37    3    1     118.151      3.676      0.028      0.057      0.217
 C7   C1 #4      C2     3   37   37    1     118.151      3.676      0.032      0.053      0.179
 C6   C1 #4      C7    37   37    3    1     122.513      8.038      0.028      0.123      0.217
 C7   C1 #4      C6     3   37   37    1     122.513      8.038      0.032      0.115      0.179
 C1   C2 #5      C3    37   37   37    0     120.433      0.456      0.028     -0.013     -0.411
 C3   C2 #5      C1    37   37   37    0     120.433      0.456      0.024     -0.011     -0.411
 C1   C2 #5      H2    37   37    5    0     120.219     -0.352      0.028     -0.006      0.250
 H2   C2 #5      C1     5   37   37    0     120.219     -0.352      0.005     -0.001      0.279
 C3   C2 #5      H2    37   37    5    0     119.348     -1.223      0.024     -0.018      0.250
 H2   C2 #5      C3     5   37   37    0     119.348     -1.223      0.005     -0.004      0.279
 C2   C3 #6      C4    37   37   37    0     119.721     -0.256      0.024      0.006     -0.411
 C4   C3 #6      C2    37   37   37    0     119.721     -0.256      0.021      0.005     -0.411
 C2   C3 #6      H3    37   37    5    0     119.204     -1.367      0.024     -0.021      0.250
 H3   C3 #6      C2     5   37   37    0     119.204     -1.367      0.003     -0.003      0.279
 C4   C3 #6      H3    37   37    5    0     121.075      0.504      0.021      0.006      0.250
 H3   C3 #6      C4     5   37   37    0     121.075      0.504      0.003      0.001      0.279
 I1   C4 #7      C3    14   37   37    0     119.803      1.758      0.003      0.007      0.500
 C3   C4 #7      I1    37   37   14    0     119.803      1.758      0.021      0.027      0.300
 I1   C4 #7      C5    14   37   37    0     119.790      1.745      0.003      0.007      0.500
 C5   C4 #7      I1    37   37   14    0     119.790      1.745      0.021      0.028      0.300
 C3   C4 #7      C5    37   37   37    0     120.407      0.430      0.021     -0.009     -0.411
 C5   C4 #7      C3    37   37   37    0     120.407      0.430      0.021     -0.009     -0.411
 C4   C5 #8      C6    37   37   37    0     119.860     -0.117      0.021      0.003     -0.411
 C6   C5 #8      C4    37   37   37    0     119.860     -0.117      0.025      0.003     -0.411
 C4   C5 #8      H5    37   37    5    0     120.946      0.375      0.021      0.005      0.250
 H5   C5 #8      C4     5   37   37    0     120.946      0.375      0.003      0.001      0.279
 C6   C5 #8      H5    37   37    5    0     119.195     -1.376      0.025     -0.021      0.250
 H5   C5 #8      C6     5   37   37    0     119.195     -1.376      0.003     -0.003      0.279
 C1   C6 #9      C5    37   37   37    0     120.244      0.267      0.028     -0.008     -0.411
 C5   C6 #9      C1    37   37   37    0     120.244      0.267      0.025     -0.007     -0.411
 C1   C6 #9      H6    37   37    5    0     120.936      0.365      0.028      0.006      0.250
 H6   C6 #9      C1     5   37   37    0     120.936      0.365      0.003      0.001      0.279
 C5   C6 #9      H6    37   37    5    0     118.820     -1.751      0.025     -0.027      0.250
 H6   C6 #9      C5     5   37   37    0     118.820     -1.751      0.003     -0.004      0.279
 O1   C7 #10     O2     7    3    6    0     125.825      1.400     -0.001     -0.002      0.578
 O2   C7 #10     O1     6    3    7    0     125.825      1.400      0.001      0.002      0.494
 O1   C7 #10     C1     7    3   37    2     123.473      3.505     -0.001     -0.007      0.707
 C1   C7 #10     O1    37    3    7    2     123.473      3.505      0.032      0.002      0.007
 O2   C7 #10     C1     6    3   37    2     110.702      7.821      0.001      0.009      0.350
 C1   C7 #10     O2    37    3    6    2     110.702      7.821      0.032      0.110      0.175
 O2   C8 #11     H81    6    1    5    0     110.507      1.930      0.010      0.022      0.436
 H81  C8 #11     O2     5    1    6    0     110.507      1.930      0.002      0.000      0.013
 O2   C8 #11     H82    6    1    5    0     110.507      1.930      0.010      0.022      0.436
 H82  C8 #11     O2     5    1    6    0     110.507      1.930      0.002      0.000      0.013
 O2   C8 #11     H83    6    1    5    0     108.032     -0.545      0.010     -0.006      0.436
 H83  C8 #11     O2     5    1    6    0     108.032     -0.545      0.000      0.000      0.013
 H81  C8 #11     H82    5    1    5    0     110.803      1.967      0.002      0.001      0.115
 H82  C8 #11     H81    5    1    5    0     110.803      1.967      0.002      0.001      0.115
 H81  C8 #11     H83    5    1    5    0     108.451     -0.385      0.002      0.000      0.115
 H83  C8 #11     H81    5    1    5    0     108.451     -0.385      0.000      0.000      0.115
 H82  C8 #11     H83    5    1    5    0     108.451     -0.385      0.002      0.000      0.115
 H83  C8 #11     H82    5    1    5    0     108.451     -0.385      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4593


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #10        37 37 37  3         0.000       0.000      0.027
 C2   C1   C7   C6 #9         37 37  3 37         0.000       0.000      0.027
 C6   C1   C7   C2 #5         37 37  3 37         0.000       0.000      0.027
 C1   C2   C3   H2 #12        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #6         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #4         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #13        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #5         37 37  5 37         0.000       0.000      0.015
 I1   C4   C3   C5 #8         14 37 37 37         0.000       0.000      0.035
 I1   C4   C5   C3 #6         14 37 37 37         0.000       0.000      0.035
 C3   C4   C5   I1 #1         37 37 37 14         0.000       0.000      0.035
 C4   C5   C6   H5 #14        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H6 #15        37 37 37  5         0.000       0.000      0.015
 C1   C6   H6   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C6   H6   C1 #4         37 37  5 37         0.000       0.000      0.015
 O1   C7   O2   C1 #4          7  3  6 37         0.000       0.000      0.127
 O1   C7   C1   O2 #3          7  3 37  6         0.000       0.000      0.127
 O2   C7   C1   O1 #2          6  3 37  7         0.000       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 I1   C4 #7      C3 #6      C2       14  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 I1   C4 #7      C3 #6      H3       14  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 I1   C4 #7      C5 #8      C6       14  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 I1   C4 #7      C5 #8      H5       14  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 O1   C7 #10     O2 #3      C8        7   3   6   1     0       0.001    -0.253   0.682   7.184  -0.935
 O1   C7 #10     C1 #4      C2        7   3  37  37     1       0.000     0.000   0.000   2.256   0.000
 O1   C7 #10     C1 #4      C6        7   3  37  37     1     180.000     0.000   0.000   2.256   0.000
 O2   C7 #10     C1 #4      C2        6   3  37  37     1    -180.000     0.000   0.000   1.743   0.000
 O2   C7 #10     C1 #4      C6        6   3  37  37     1       0.000     0.000   0.000   1.743   0.000
 C1   C2 #5      C3 #6      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H5       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C1   C7 #10     O2 #3      C8       37   3   6   1     2    -180.000     0.000   0.000   5.500   0.000
 C2   C1 #4      C6 #9      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C7       37  37  37   3     0    -180.000     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C6 #9      C1 #4      C7       37  37  37   3     0     179.999     0.000   0.000   7.000   0.000
 C6   C1 #4      C2 #5      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   O2 #3      C8 #11     H81       3   6   1   5     0     -61.503     0.422   0.572   0.000  -0.304
 C7   O2 #3      C8 #11     H82       3   6   1   5     0      61.503     0.422   0.572   0.000  -0.304
 C7   O2 #3      C8 #11     H83       3   6   1   5     0     180.000     0.000   0.572   0.000  -0.304
 C7   C1 #4      C2 #5      H2        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C7   C1 #4      C6 #9      H6        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H5   C5 #8      C6 #9      H6        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.5910


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.274    21.883    40.155   -18.271     1.800     0.591

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      I1 #1       4.878   -0.149    0.062   -0.211   -0.471  4.491  0.181 
 C2 #5      I1 #1       4.341   -0.174    0.280   -0.453    0.689  4.491  0.181 
 C2 #5      O1 #2       2.832    1.488    2.477   -0.989    7.388  3.916  0.061 
 C2 #5      O2 #3       3.632   -0.040    0.172   -0.212    4.363  3.936  0.063 
 C3 #6      O1 #2       4.230   -0.051    0.022   -0.073    6.634  3.916  0.061 
 C4 #7      C1 #4       2.800    3.893    5.725   -1.832    0.610  4.193  0.068 
 C5 #8      O2 #3       4.122   -0.058    0.034   -0.093    5.134  3.936  0.063 
 C5 #8      C2 #5       2.794    3.974    5.831   -1.856    1.971  4.193  0.068 
 C6 #9      I1 #1       4.343   -0.174    0.278   -0.452    0.689  4.491  0.181 
 C6 #9      O1 #2       3.653   -0.046    0.146   -0.192    5.750  3.916  0.061 
 C6 #9      O2 #3       2.723    2.508    3.858   -1.350    5.792  3.936  0.063 
 C6 #9      C3 #6       2.797    3.924    5.765   -1.841    1.968  4.193  0.068 
 C7 #10     C3 #6       3.775   -0.042    0.186   -0.227   -6.190  4.095  0.067 
 C7 #10     C4 #7       4.288   -0.062    0.037   -0.099    3.930  4.095  0.067 
 C7 #10     C5 #8       3.811   -0.049    0.165   -0.214   -6.133  4.095  0.067 
 C8 #11     O1 #2       2.669    1.940    3.131   -1.192  -14.619  3.747  0.067 
 C8 #11     C1 #4       3.653   -0.012    0.260   -0.271    1.623  4.075  0.067 
 C8 #11     C6 #9       4.151   -0.065    0.052   -0.118   -3.320  4.075  0.067 
 H2 #12     O1 #2       2.527    0.389    0.781   -0.392  -11.017  3.280  0.036 
 H2 #12     C4 #7       3.398   -0.004    0.097   -0.101    0.878  3.793  0.025 
 H2 #12     C5 #8       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H2 #12     C6 #9       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #12     C7 #10      2.679    0.532    0.926   -0.394    8.677  3.633  0.027 
 H3 #13     I1 #1       3.113    0.961    1.700   -0.738   -0.957  4.198  0.053 
 H3 #13     C1 #4       3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H3 #13     C5 #8       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H3 #13     C6 #9       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H3 #13     H2 #12      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H5 #14     I1 #1       3.111    0.970    1.711   -0.742   -0.957  4.198  0.053 
 H5 #14     C1 #4       3.408   -0.005    0.093   -0.099    0.931  3.793  0.025 
 H5 #14     C2 #5       3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #14     C3 #6       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H6 #15     O2 #3       2.405    0.861    1.434   -0.573   -8.724  3.325  0.035 
 H6 #15     C2 #5       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H6 #15     C3 #6       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H6 #15     C4 #7       3.395   -0.004    0.097   -0.101    0.878  3.793  0.025 
 H6 #15     C7 #10      2.780    0.325    0.636   -0.311    8.366  3.633  0.027 
 H6 #15     C8 #11      3.750   -0.026    0.017   -0.043    3.671  3.599  0.028 
 H6 #15     H5 #14      2.454    0.069    0.218   -0.149    2.238  2.970  0.022 
 H81 #16    O1 #2       2.669    0.158    0.434   -0.276    0.000  3.280  0.036 
 H81 #16    C1 #4       4.008   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H81 #16    C7 #10      2.637    0.644    1.080   -0.436    0.000  3.633  0.027 
 H82 #17    O1 #2       2.669    0.158    0.434   -0.276    0.000  3.280  0.036 
 H82 #17    C1 #4       4.008   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H82 #17    C7 #10      2.637    0.644    1.080   -0.436    0.000  3.633  0.027 
 H83 #18    C7 #10      3.250   -0.004    0.110   -0.113    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FORHEZ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         2    C3 #3         2    C4 #4         1
 C5 #5         4    N1 #6        42    N2 #7        45    O1 #8        32
 O2 #9        32    S1 #10       15    H11 #11       5    H12 #12       5
 H13 #13       5    H41 #14       5    H42 #15       5    H43 #16       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=C    C3 #3       C=C    C4 #4       CR  
 C5 #5       CSP    N1 #6       NSP    N2 #7       NO2    O1 #8       O2N 
 O2 #9       O2N    S1 #10      S      H11 #11     HC     H12 #12     HC  
 H13 #13     HC     H41 #14     HC     H42 #15     HC     H43 #16     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.138    C2 #2     -0.037    C3 #3      0.066    C4 #4      0.138
 C5 #5      0.593    N1 #6     -0.557    N2 #7      0.836    O1 #8     -0.520
 O2 #9     -0.520    S1 #10    -0.137    H11 #11    0.000    H12 #12    0.000
 H13 #13    0.000    H41 #14    0.000    H42 #15    0.000    H43 #16    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N1 #6      0.000    N2 #7      0.000    O1 #8      0.000
 O2 #9      0.000    S1 #10     0.000    H11 #11    0.000    H12 #12    0.000
 H13 #13    0.000    H41 #14    0.000    H42 #15    0.000    H43 #16    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     19.85843
 
 Bond Stretching          1.20491
 Angle Bending            4.32384
 Out-of-Plane Bending     0.06287
 Stretch-Bend             0.25349
 Bond Torsion
     Rotatable Bonds      7.86330
     Ring Bonds           0.00000
     Total Torsion        7.86330
 Nonbonded
     vdW Repulsion       26.66688
     vdW Attraction     -15.24262
     Net vdW             11.42427
 Electrostatic           -5.27425
 
     RMS gradient =  9.56E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    2     0      1.513    1.482    0.031     0.297     4.539
 C1 #1      H11 #11        1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #1      H12 #12        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H13 #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #2      C3 #3          2    2     0      1.352    1.333    0.019     0.230     9.505
 C2 #2      S1 #10         2   15     0      1.764    1.720    0.044     0.496     3.896
 C3 #3      C4 #4          2    1     0      1.493    1.482    0.011     0.037     4.539
 C3 #3      N2 #7          2   45     0      1.449    1.430    0.019     0.113     4.725
 C4 #4      H41 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #4      H42 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H43 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #5      N1 #6          4   42     0      1.160    1.160    0.000     0.000    16.582
 C5 #5      S1 #10         4   15     0      1.694    1.690    0.004     0.004     4.330
 N2 #7      O1 #8         45   32     0      1.236    1.233    0.003     0.008     9.420
 N2 #7      O2 #9         45   32     0      1.237    1.233    0.004     0.010     9.420

      TOTAL BOND STRAIN ENERGY =     1.2049


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H11    2    1    5    0     111.150    110.292      0.858      0.010      0.632
 C2   C1 #1      H12    2    1    5    0     112.651    110.292      2.359      0.076      0.632
 C2   C1 #1      H13    2    1    5    0     110.486    110.292      0.194      0.001      0.632
 H11  C1 #1      H12    5    1    5    0     105.880    108.836     -2.956      0.101      0.516
 H11  C1 #1      H13    5    1    5    0     108.339    108.836     -0.497      0.003      0.516
 H12  C1 #1      H13    5    1    5    0     108.125    108.836     -0.711      0.006      0.516
 C1   C2 #2      C3     1    2    2    0     121.475    122.141     -0.666      0.007      0.672
 C1   C2 #2      S1     1    2   15    0     114.959    119.465     -4.506      0.431      0.939
 C3   C2 #2      S1     2    2   15    0     123.446    121.553      1.893      0.072      0.931
 C2   C3 #3      C4     2    2    1    0     130.260    122.141      8.119      0.916      0.672
 C2   C3 #3      N2     2    2   45    0     118.713    109.231      9.482      2.197      1.194
 C4   C3 #3      N2     1    2   45    0     111.010    109.921      1.089      0.029      1.121
 C3   C4 #4      H41    2    1    5    0     112.477    110.292      2.185      0.065      0.632
 C3   C4 #4      H42    2    1    5    0     110.688    110.292      0.396      0.002      0.632
 C3   C4 #4      H43    2    1    5    0     111.065    110.292      0.773      0.008      0.632
 H41  C4 #4      H42    5    1    5    0     107.813    108.836     -1.023      0.012      0.516
 H41  C4 #4      H43    5    1    5    0     106.279    108.836     -2.557      0.075      0.516
 H42  C4 #4      H43    5    1    5    0     108.310    108.836     -0.526      0.003      0.516
 N1   C5 #5      S1    42    4   15    0     177.937    180.000     -2.063      0.045      0.487
 C3   N2 #7      O1     2   45   32    0     116.584    118.082     -1.498      0.064      1.294
 C3   N2 #7      O2     2   45   32    0     117.098    118.082     -0.984      0.028      1.294
 O1   N2 #7      O2    32   45   32    0     126.273    128.036     -1.763      0.101      1.467
 C2   S1 #10     C5     2   15    4    0      97.295     95.780      1.515      0.071      1.426

     TOTAL ANGLE STRAIN ENERGY =     4.3238


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H11    2    1    5    0     111.150      0.858      0.031      0.016      0.234
 H11  C1 #1      C2     5    1    2    0     111.150      0.858      0.003      0.001      0.088
 C2   C1 #1      H12    2    1    5    0     112.651      2.359      0.031      0.043      0.234
 H12  C1 #1      C2     5    1    2    0     112.651      2.359      0.001      0.000      0.088
 C2   C1 #1      H13    2    1    5    0     110.486      0.194      0.031      0.004      0.234
 H13  C1 #1      C2     5    1    2    0     110.486      0.194      0.002      0.000      0.088
 H11  C1 #1      H12    5    1    5    0     105.880     -2.956      0.003     -0.003      0.115
 H12  C1 #1      H11    5    1    5    0     105.880     -2.956      0.001     -0.001      0.115
 H11  C1 #1      H13    5    1    5    0     108.339     -0.497      0.003      0.000      0.115
 H13  C1 #1      H11    5    1    5    0     108.339     -0.497      0.002      0.000      0.115
 H12  C1 #1      H13    5    1    5    0     108.125     -0.711      0.001      0.000      0.115
 H13  C1 #1      H12    5    1    5    0     108.125     -0.711      0.002      0.000      0.115
 C1   C2 #2      C3     1    2    2    0     121.475     -0.666      0.031     -0.011      0.203
 C3   C2 #2      C1     2    2    1    0     121.475     -0.666      0.019     -0.006      0.207
 C1   C2 #2      S1     1    2   15    0     114.959     -4.506      0.031     -0.106      0.300
 S1   C2 #2      C1    15    2    1    0     114.959     -4.506      0.044     -0.249      0.500
 C3   C2 #2      S1     2    2   15    0     123.446      1.893      0.019      0.027      0.300
 S1   C2 #2      C3    15    2    2    0     123.446      1.893      0.044      0.104      0.500
 C2   C3 #3      C4     2    2    1    0     130.260      8.119      0.019      0.079      0.207
 C4   C3 #3      C2     1    2    2    0     130.260      8.119      0.011      0.045      0.203
 C2   C3 #3      N2     2    2   45    0     118.713      9.482      0.019      0.133      0.300
 N2   C3 #3      C2    45    2    2    0     118.713      9.482      0.019      0.133      0.300
 C4   C3 #3      N2     1    2   45    0     111.010      1.089      0.011      0.009      0.300
 N2   C3 #3      C4    45    2    1    0     111.010      1.089      0.019      0.015      0.300
 C3   C4 #4      H41    2    1    5    0     112.477      2.185      0.011      0.014      0.234
 H41  C4 #4      C3     5    1    2    0     112.477      2.185      0.000      0.000      0.088
 C3   C4 #4      H42    2    1    5    0     110.688      0.396      0.011      0.003      0.234
 H42  C4 #4      C3     5    1    2    0     110.688      0.396      0.002      0.000      0.088
 C3   C4 #4      H43    2    1    5    0     111.065      0.773      0.011      0.005      0.234
 H43  C4 #4      C3     5    1    2    0     111.065      0.773      0.003      0.001      0.088
 H41  C4 #4      H42    5    1    5    0     107.813     -1.023      0.000      0.000      0.115
 H42  C4 #4      H41    5    1    5    0     107.813     -1.023      0.002     -0.001      0.115
 H41  C4 #4      H43    5    1    5    0     106.279     -2.557      0.000      0.000      0.115
 H43  C4 #4      H41    5    1    5    0     106.279     -2.557      0.003     -0.002      0.115
 H42  C4 #4      H43    5    1    5    0     108.310     -0.526      0.002      0.000      0.115
 H43  C4 #4      H42    5    1    5    0     108.310     -0.526      0.003      0.000      0.115
 C3   N2 #7      O1     2   45   32    0     116.584     -1.498      0.019     -0.021      0.300
 O1   N2 #7      C3    32   45    2    0     116.584     -1.498      0.003     -0.004      0.300
 C3   N2 #7      O2     2   45   32    0     117.098     -0.984      0.019     -0.014      0.300
 O2   N2 #7      C3    32   45    2    0     117.098     -0.984      0.004     -0.003      0.300
 O1   N2 #7      O2    32   45   32    0     126.273     -1.763      0.003     -0.004      0.300
 O2   N2 #7      O1    32   45   32    0     126.273     -1.763      0.004     -0.005      0.300
 C2   S1 #10     C5     2   15    4    0      97.295      1.515      0.044      0.050      0.300
 C5   S1 #10     C2     4   15    2    0      97.295      1.515      0.004      0.004      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2535


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   S1 #10         1  2  2 15         3.486       0.005      0.020
 C1   C2   S1   C3 #3          1  2 15  2        -3.279       0.005      0.020
 C3   C2   S1   C1 #1          2  2 15  1         3.563       0.006      0.020
 C2   C3   C4   N2 #7          2  2  1 45        -1.454       0.001      0.020
 C2   C3   N2   C4 #4          2  2 45  1         1.265       0.001      0.020
 C4   C3   N2   C2 #2          1  2 45  2        -1.188       0.001      0.020
 C3   N2   O1   O2 #9          2 45 32 32        -2.056       0.014      0.150
 C3   N2   O2   O1 #8          2 45 32 32         2.065       0.014      0.150
 O1   N2   O2   C3 #3         32 45 32  2        -2.280       0.017      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0629


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1   2   2   1     0       3.519    -0.357  -0.403  12.000   0.000
 C1   C2 #2      C3 #3      N2        1   2   2  45     0    -178.139     0.013   0.000  12.000   0.000
 C1   C2 #2      S1 #10     C5        1   2  15   4     0     -70.522     1.265   0.000   1.423   0.000
 C2   C3 #3      C4 #4      H41       2   2   1   5     0      13.006    -0.002   0.501  -0.410  -0.535
 C2   C3 #3      C4 #4      H42       2   2   1   5     0    -107.666    -0.679   0.501  -0.410  -0.535
 C2   C3 #3      C4 #4      H43       2   2   1   5     0     131.981    -0.628   0.501  -0.410  -0.535
 C2   C3 #3      N2 #7      O1        2   2  45  32     0     108.290     1.994   0.000   2.212   0.000
 C2   C3 #3      N2 #7      O2        2   2  45  32     0     -74.019     2.044   0.000   2.212   0.000
 C3   C2 #2      C1 #1      H11       2   2   1   5     0     139.308    -0.523   0.501  -0.410  -0.535
 C3   C2 #2      C1 #1      H12       2   2   1   5     0      20.666     0.041   0.501  -0.410  -0.535
 C3   C2 #2      C1 #1      H13       2   2   1   5     0    -100.382    -0.597   0.501  -0.410  -0.535
 C3   C2 #2      S1 #10     C5        2   2  15   4     0     113.408     1.198   0.000   1.423   0.000
 C4   C3 #3      C2 #2      S1        1   2   2  15     0     179.340     0.002   0.000  12.000   0.000
 C4   C3 #3      N2 #7      O1        1   2  45  32     0     -73.065     2.013   0.000   2.200   0.000
 C4   C3 #3      N2 #7      O2        1   2  45  32     0     104.626     2.060   0.000   2.200   0.000
 N2   C3 #3      C2 #2      S1       45   2   2  15     0      -2.318     0.020   0.000  12.000   0.000
 N2   C3 #3      C4 #4      H41      45   2   1   5     0    -165.437     0.000   0.000   0.000   0.000
 N2   C3 #3      C4 #4      H42      45   2   1   5     0      73.891     0.000   0.000   0.000   0.000
 N2   C3 #3      C4 #4      H43      45   2   1   5     0     -46.461     0.000   0.000   0.000   0.000
 S1   C2 #2      C1 #1      H11      15   2   1   5     0     -36.847     0.000   0.000   0.000   0.000
 S1   C2 #2      C1 #1      H12      15   2   1   5     0    -155.489     0.000   0.000   0.000   0.000
 S1   C2 #2      C1 #1      H13      15   2   1   5     0      83.463     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.8633


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    14.013    11.424    26.667   -15.243    -5.274     7.863

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.111    0.497    1.122   -0.626    1.505  3.938  0.068 
 C5 #5      C1 #1       3.165    0.587    1.251   -0.664    6.349  4.053  0.067 
 C5 #5      C3 #3       3.608    0.057    0.407   -0.350    2.673  4.174  0.068 
 N1 #6      C1 #1       3.837   -0.069    0.090   -0.159   -6.578  3.914  0.070 
 N1 #6      C2 #2       3.524    0.045    0.383   -0.338    1.444  4.055  0.068 
 N1 #6      C3 #3       4.469   -0.053    0.019   -0.072   -2.710  4.055  0.068 
 N2 #7      C1 #1       3.822   -0.065    0.118   -0.183    7.428  3.984  0.070 
 N2 #7      C5 #5       3.984   -0.068    0.098   -0.166   40.791  4.093  0.070 
 O1 #8      C2 #2       3.237    0.251    0.723   -0.473    1.466  3.955  0.064 
 O1 #8      C4 #4       2.950    0.650    1.357   -0.706   -5.966  3.795  0.069 
 O2 #9      C2 #2       2.997    0.874    1.650   -0.776    1.581  3.955  0.064 
 O2 #9      C4 #4       3.228    0.106    0.502   -0.396   -5.461  3.795  0.069 
 O2 #9      C5 #5       3.768   -0.060    0.111   -0.171  -26.827  3.930  0.065 
 S1 #10     C4 #4       4.199   -0.128    0.121   -0.249   -1.110  4.180  0.128 
 S1 #10     N2 #7       3.027    3.574    5.860   -2.286   -9.266  4.215  0.134 
 S1 #10     O1 #8       3.726   -0.062    0.368   -0.431    6.265  4.075  0.120 
 S1 #10     O2 #9       3.254    0.735    1.768   -1.033    7.159  4.075  0.120 
 H11 #11    C3 #3       3.316    0.011    0.129   -0.118    0.000  3.793  0.025 
 H11 #11    C5 #5       3.361   -0.002    0.102   -0.105    0.000  3.763  0.025 
 H11 #11    S1 #10      2.833    1.130    1.868   -0.738    0.000  3.929  0.044 
 H12 #12    C3 #3       2.672    0.810    1.282   -0.472    0.000  3.793  0.025 
 H12 #12    C4 #4       2.747    0.344    0.667   -0.323    0.000  3.599  0.028 
 H12 #12    S1 #10      3.700   -0.037    0.095   -0.132    0.000  3.929  0.044 
 H13 #13    C3 #3       3.095    0.102    0.286   -0.184    0.000  3.793  0.025 
 H13 #13    C4 #4       3.610   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H13 #13    C5 #5       2.988    0.169    0.394   -0.224    0.000  3.763  0.025 
 H13 #13    N1 #6       3.334   -0.023    0.069   -0.092    0.000  3.563  0.030 
 H13 #13    S1 #10      3.195    0.197    0.537   -0.341    0.000  3.929  0.044 
 H41 #14    C1 #1       2.763    0.317    0.628   -0.311    0.000  3.599  0.028 
 H41 #14    C2 #2       2.794    0.482    0.837   -0.355    0.000  3.793  0.025 
 H41 #14    N2 #7       3.376   -0.017    0.078   -0.095    0.000  3.667  0.028 
 H41 #14    H12 #12     2.161    0.490    0.827   -0.337    0.000  2.970  0.022 
 H41 #14    H13 #13     3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H42 #15    C1 #1       3.704   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H42 #15    C2 #2       3.215    0.042    0.186   -0.144    0.000  3.793  0.025 
 H42 #15    N2 #7       2.804    0.331    0.647   -0.315    0.000  3.667  0.028 
 H42 #15    O1 #8       2.858    0.056    0.257   -0.200    0.000  3.368  0.034 
 H43 #16    C2 #2       3.338    0.007    0.120   -0.113    0.000  3.793  0.025 
 H43 #16    N2 #7       2.600    0.853    1.364   -0.512    0.000  3.667  0.028 
 H43 #16    O1 #8       3.191   -0.030    0.068   -0.098    0.000  3.368  0.034 
 H43 #16    O2 #9       3.079   -0.018    0.106   -0.124    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FORJIF

 RING  1 HAS   5 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
  SUBRING           5 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  4 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    CL4 #4       12
 CL5 #5       12    C1 #6        20    C2 #7        20    C3 #8        20
 C4 #9        20    C5 #10        1    H1 #11        5    C3A #12      20
 C2A #13      20    C5A #14       1    C4A #15      20    CL2A #16     12
 C1A #17      20    H1A #18       5    CL4A #19     12    CL5A #20     12
 CL3A #21     12    CL1A #22     12
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     CL4 #4      CL  
 CL5 #5      CL     C1 #6       CR4R   C2 #7       CR4R   C3 #8       CR4R
 C4 #9       CR4R   C5 #10      CR     H1 #11      HC     C3A #12     CR4R
 C2A #13     CR4R   C5A #14     CR     C4A #15     CR4R   CL2A #16    CL  
 C1A #17     CR4R   H1A #18     HC     CL4A #19    CL     CL5A #20    CL  
 CL3A #21    CL     CL1A #22    CL  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    CL3 #3    -0.290    CL4 #4    -0.290
 CL5 #5    -0.290    C1 #6      0.290    C2 #7      0.000    C3 #8      0.290
 C4 #9      0.290    C5 #10     0.580    H1 #11     0.000    C3A #12    0.290
 C2A #13    0.000    C5A #14    0.580    C4A #15    0.290    CL2A #16  -0.290
 C1A #17    0.290    H1A #18    0.000    CL4A #19  -0.290    CL5A #20  -0.290
 CL3A #21  -0.290    CL1A #22  -0.290
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    CL4 #4     0.000
 CL5 #5     0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    H1 #11     0.000    C3A #12    0.000
 C2A #13    0.000    C5A #14    0.000    C4A #15    0.000    CL2A #16   0.000
 C1A #17    0.000    H1A #18    0.000    CL4A #19   0.000    CL5A #20   0.000
 CL3A #21   0.000    CL1A #22   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     35.83388
 
 Bond Stretching          6.97248
 Angle Bending           17.54336
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -4.71352
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          14.70871
     Total Torsion       14.70871
 Nonbonded
     vdW Repulsion       79.13053
     vdW Attraction     -62.59527
     Net vdW             16.53526
 Electrostatic          -15.21242
 
     RMS gradient =  1.83E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #6         12   20     0      1.779    1.751    0.028     0.151     2.859
 CL2 #2     C3 #8         12   20     0      1.757    1.751    0.006     0.008     2.859
 CL3 #3     C4 #9         12   20     0      1.779    1.751    0.028     0.151     2.859
 CL4 #4     C5 #10        12    1     0      1.772    1.773   -0.001     0.000     2.974
 CL5 #5     C5 #10        12    1     0      1.772    1.773   -0.001     0.000     2.974
 C1 #6      C2 #7         20   20     0      1.560    1.526    0.034     0.284     3.663
 C1 #6      C3 #8         20   20     0      1.580    1.526    0.054     0.686     3.663
 C1 #6      C5 #10        20    1     0      1.536    1.504    0.032     0.320     4.650
 C2 #7      C4 #9         20   20     0      1.560    1.526    0.034     0.284     3.663
 C2 #7      H1 #11        20    5     0      1.091    1.093   -0.002     0.001     4.852
 C2 #7      C3A #12       20   20     0      1.576    1.526    0.050     0.594     3.663
 C3 #8      C4 #9         20   20     0      1.580    1.526    0.054     0.687     3.663
 C3 #8      C2A #13       20   20     0      1.576    1.526    0.050     0.594     3.663
 C4 #9      C5A #14       20    1     0      1.536    1.504    0.032     0.320     4.650
 C5 #10     C4A #15        1   20     0      1.536    1.504    0.032     0.320     4.650
 C3A #12    C4A #15       20   20     0      1.580    1.526    0.054     0.687     3.663
 C3A #12    CL2A #16      20   12     0      1.757    1.751    0.006     0.008     2.859
 C3A #12    C1A #17       20   20     0      1.580    1.526    0.054     0.686     3.663
 C2A #13    C4A #15       20   20     0      1.560    1.526    0.034     0.284     3.663
 C2A #13    C1A #17       20   20     0      1.560    1.526    0.034     0.284     3.663
 C2A #13    H1A #18       20    5     0      1.091    1.093   -0.002     0.001     4.852
 C5A #14    C1A #17        1   20     0      1.536    1.504    0.032     0.320     4.650
 C5A #14    CL4A #19       1   12     0      1.772    1.773   -0.001     0.000     2.974
 C5A #14    CL5A #20       1   12     0      1.772    1.773   -0.001     0.000     2.974
 C4A #15    CL3A #21      20   12     0      1.779    1.751    0.028     0.151     2.859
 C1A #17    CL1A #22      20   12     0      1.779    1.751    0.028     0.151     2.859

      TOTAL BOND STRAIN ENERGY =     6.9725


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #6      C2    12   20   20    0     116.815    118.108     -1.293      0.032      0.866
 CL1  C1 #6      C3    12   20   20    0     119.370    118.108      1.262      0.030      0.866
 CL1  C1 #6      C5    12   20    1    0     115.829    114.773      1.056      0.024      0.976
 C2   C1 #6      C3    20   20   20    4      85.472     90.294     -4.822      0.605      1.149
 C2   C1 #6      C5    20   20    1    0     107.753    113.313     -5.560      0.353      0.502
 C3   C1 #6      C5    20   20    1    0     107.410    113.313     -5.903      0.399      0.502
 C1   C2 #7      C4    20   20   20    4      89.463     90.294     -0.831      0.018      1.149
 C1   C2 #7      H1    20   20    5    0     119.001    113.940      5.061      0.306      0.564
 C1   C2 #7      C3A   20   20   20    0     103.678    108.644     -4.966      0.564      1.008
 C4   C2 #7      H1    20   20    5    0     119.002    113.940      5.062      0.306      0.564
 C4   C2 #7      C3A   20   20   20    0     103.678    108.644     -4.966      0.564      1.008
 H1   C2 #7      C3A    5   20   20    0     117.521    113.940      3.581      0.155      0.564
 CL2  C3 #8      C1    12   20   20    0     121.132    118.108      3.024      0.170      0.866
 CL2  C3 #8      C4    12   20   20    0     121.132    118.108      3.024      0.170      0.866
 CL2  C3 #8      C2A   12   20   20    0     116.873    118.108     -1.235      0.029      0.866
 C1   C3 #8      C4    20   20   20    4      88.043     90.294     -2.251      0.130      1.149
 C1   C3 #8      C2A   20   20   20    0     102.246    108.644     -6.398      0.945      1.008
 C4   C3 #8      C2A   20   20   20    0     102.246    108.644     -6.398      0.945      1.008
 CL3  C4 #9      C2    12   20   20    0     116.815    118.108     -1.293      0.032      0.866
 CL3  C4 #9      C3    12   20   20    0     119.369    118.108      1.261      0.030      0.866
 CL3  C4 #9      C5A   12   20    1    0     115.829    114.773      1.056      0.024      0.976
 C2   C4 #9      C3    20   20   20    4      85.472     90.294     -4.822      0.605      1.149
 C2   C4 #9      C5A   20   20    1    0     107.753    113.313     -5.560      0.353      0.502
 C3   C4 #9      C5A   20   20    1    0     107.409    113.313     -5.904      0.399      0.502
 CL4  C5 #10     CL5   12    1   12    0     110.865    110.422      0.443      0.005      1.096
 CL4  C5 #10     C1    12    1   20    0     112.331    108.605      3.726      0.320      1.081
 CL4  C5 #10     C4A   12    1   20    0     112.361    108.605      3.756      0.325      1.081
 CL5  C5 #10     C1    12    1   20    0     112.361    108.605      3.756      0.326      1.081
 CL5  C5 #10     C4A   12    1   20    0     112.331    108.605      3.726      0.320      1.081
 C1   C5 #10     C4A   20    1   20    0      95.852     99.084     -3.232      0.288      1.229
 C2   C3A #12    C4A   20   20   20    0     102.246    108.644     -6.398      0.945      1.008
 C2   C3A #12    CL2A  20   20   12    0     116.873    118.108     -1.235      0.029      0.866
 C2   C3A #12    C1A   20   20   20    0     102.246    108.644     -6.398      0.945      1.008
 C4A  C3A #12    CL2A  20   20   12    0     121.132    118.108      3.024      0.170      0.866
 C4A  C3A #12    C1A   20   20   20    4      88.043     90.294     -2.251      0.130      1.149
 CL2A C3A #12    C1A   12   20   20    0     121.132    118.108      3.024      0.170      0.866
 C3   C2A #13    C4A   20   20   20    0     103.678    108.644     -4.966      0.564      1.008
 C3   C2A #13    C1A   20   20   20    0     103.678    108.644     -4.966      0.564      1.008
 C3   C2A #13    H1A   20   20    5    0     117.521    113.940      3.581      0.155      0.564
 C4A  C2A #13    C1A   20   20   20    4      89.463     90.294     -0.831      0.018      1.149
 C4A  C2A #13    H1A   20   20    5    0     119.002    113.940      5.062      0.306      0.564
 C1A  C2A #13    H1A   20   20    5    0     119.001    113.940      5.061      0.306      0.564
 C4   C5A #14    C1A   20    1   20    0      95.852     99.084     -3.232      0.288      1.229
 C4   C5A #14    CL4A  20    1   12    0     112.361    108.605      3.756      0.325      1.081
 C4   C5A #14    CL5A  20    1   12    0     112.331    108.605      3.726      0.320      1.081
 C1A  C5A #14    CL4A  20    1   12    0     112.331    108.605      3.726      0.320      1.081
 C1A  C5A #14    CL5A  20    1   12    0     112.361    108.605      3.756      0.326      1.081
 CL4A C5A #14    CL5A  12    1   12    0     110.865    110.422      0.443      0.005      1.096
 C5   C4A #15    C3A    1   20   20    0     107.409    113.313     -5.904      0.399      0.502
 C5   C4A #15    C2A    1   20   20    0     107.753    113.313     -5.560      0.353      0.502
 C5   C4A #15    CL3A   1   20   12    0     115.829    114.773      1.056      0.024      0.976
 C3A  C4A #15    C2A   20   20   20    4      85.472     90.294     -4.822      0.606      1.149
 C3A  C4A #15    CL3A  20   20   12    0     119.369    118.108      1.261      0.030      0.866
 C2A  C4A #15    CL3A  20   20   12    0     116.815    118.108     -1.293      0.032      0.866
 C3A  C1A #17    C2A   20   20   20    4      85.472     90.294     -4.822      0.605      1.149
 C3A  C1A #17    C5A   20   20    1    0     107.410    113.313     -5.903      0.399      0.502
 C3A  C1A #17    CL1A  20   20   12    0     119.370    118.108      1.262      0.030      0.866
 C2A  C1A #17    C5A   20   20    1    0     107.753    113.313     -5.560      0.353      0.502
 C2A  C1A #17    CL1A  20   20   12    0     116.815    118.108     -1.293      0.032      0.866
 C5A  C1A #17    CL1A   1   20   12    0     115.829    114.773      1.056      0.024      0.976

     TOTAL ANGLE STRAIN ENERGY =    17.5434


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #6      C2    12   20   20    0     116.815     -1.293      0.028     -0.028      0.310
 CL1  C1 #6      C3    12   20   20    0     119.370      1.262      0.028      0.027      0.310
 CL1  C1 #6      C5    12   20    1    0     115.829      1.056      0.028      0.037      0.500
 C5   C1 #6      CL1    1   20   12    0     115.829      1.056      0.032      0.025      0.300
 C2   C1 #6      C3    20   20   20    4      85.472     -4.822      0.034     -0.116      0.283
 C3   C1 #6      C2    20   20   20    4      85.472     -4.822      0.054     -0.184      0.283
 C2   C1 #6      C5    20   20    1    0     107.753     -5.560      0.034     -0.002      0.004
 C5   C1 #6      C2     1   20   20    0     107.753     -5.560      0.032     -0.080      0.179
 C3   C1 #6      C5    20   20    1    0     107.410     -5.903      0.054     -0.003      0.004
 C5   C1 #6      C3     1   20   20    0     107.410     -5.903      0.032     -0.085      0.179
 C1   C2 #7      C4    20   20   20    4      89.463     -0.831      0.034     -0.020      0.283
 C4   C2 #7      C1    20   20   20    4      89.463     -0.831      0.034     -0.020      0.283
 C1   C2 #7      H1    20   20    5    0     119.001      5.061      0.034      0.034      0.079
 H1   C2 #7      C1     5   20   20    0     119.001      5.061     -0.002     -0.002      0.101
 C1   C2 #7      C3A   20   20   20    0     103.678     -4.966      0.034     -0.127      0.300
 C3A  C2 #7      C1    20   20   20    0     103.678     -4.966      0.050     -0.187      0.300
 C4   C2 #7      H1    20   20    5    0     119.002      5.062      0.034      0.034      0.079
 H1   C2 #7      C4     5   20   20    0     119.002      5.062     -0.002     -0.002      0.101
 C4   C2 #7      C3A   20   20   20    0     103.678     -4.966      0.034     -0.127      0.300
 C3A  C2 #7      C4    20   20   20    0     103.678     -4.966      0.050     -0.187      0.300
 H1   C2 #7      C3A    5   20   20    0     117.521      3.581     -0.002     -0.002      0.101
 C3A  C2 #7      H1    20   20    5    0     117.521      3.581      0.050      0.035      0.079
 CL2  C3 #8      C1    12   20   20    0     121.132      3.024      0.006      0.014      0.310
 CL2  C3 #8      C4    12   20   20    0     121.132      3.024      0.006      0.014      0.310
 CL2  C3 #8      C2A   12   20   20    0     116.873     -1.235      0.006     -0.006      0.310
 C1   C3 #8      C4    20   20   20    4      88.043     -2.251      0.054     -0.086      0.283
 C4   C3 #8      C1    20   20   20    4      88.043     -2.251      0.054     -0.086      0.283
 C1   C3 #8      C2A   20   20   20    0     102.246     -6.398      0.054     -0.259      0.300
 C2A  C3 #8      C1    20   20   20    0     102.246     -6.398      0.050     -0.240      0.300
 C4   C3 #8      C2A   20   20   20    0     102.246     -6.398      0.054     -0.260      0.300
 C2A  C3 #8      C4    20   20   20    0     102.246     -6.398      0.050     -0.240      0.300
 CL3  C4 #9      C2    12   20   20    0     116.815     -1.293      0.028     -0.028      0.310
 CL3  C4 #9      C3    12   20   20    0     119.369      1.261      0.028      0.027      0.310
 CL3  C4 #9      C5A   12   20    1    0     115.829      1.056      0.028      0.037      0.500
 C5A  C4 #9      CL3    1   20   12    0     115.829      1.056      0.032      0.025      0.300
 C2   C4 #9      C3    20   20   20    4      85.472     -4.822      0.034     -0.116      0.283
 C3   C4 #9      C2    20   20   20    4      85.472     -4.822      0.054     -0.185      0.283
 C2   C4 #9      C5A   20   20    1    0     107.753     -5.560      0.034     -0.002      0.004
 C5A  C4 #9      C2     1   20   20    0     107.753     -5.560      0.032     -0.080      0.179
 C3   C4 #9      C5A   20   20    1    0     107.409     -5.904      0.054     -0.003      0.004
 C5A  C4 #9      C3     1   20   20    0     107.409     -5.904      0.032     -0.085      0.179
 CL4  C5 #10     CL5   12    1   12    0     110.865      0.443     -0.001     -0.001      0.508
 CL5  C5 #10     CL4   12    1   12    0     110.865      0.443     -0.001     -0.001      0.508
 CL4  C5 #10     C1    12    1   20    0     112.331      3.726     -0.001     -0.006      0.500
 C1   C5 #10     CL4   20    1   12    0     112.331      3.726      0.032      0.090      0.300
 CL4  C5 #10     C4A   12    1   20    0     112.361      3.756     -0.001     -0.006      0.500
 C4A  C5 #10     CL4   20    1   12    0     112.361      3.756      0.032      0.090      0.300
 CL5  C5 #10     C1    12    1   20    0     112.361      3.756     -0.001     -0.006      0.500
 C1   C5 #10     CL5   20    1   12    0     112.361      3.756      0.032      0.090      0.300
 CL5  C5 #10     C4A   12    1   20    0     112.331      3.726     -0.001     -0.006      0.500
 C4A  C5 #10     CL5   20    1   12    0     112.331      3.726      0.032      0.090      0.300
 C1   C5 #10     C4A   20    1   20    0      95.852     -3.232      0.032     -0.078      0.300
 C4A  C5 #10     C1    20    1   20    0      95.852     -3.232      0.032     -0.078      0.300
 C2   C3A #12    C4A   20   20   20    0     102.246     -6.398      0.050     -0.240      0.300
 C4A  C3A #12    C2    20   20   20    0     102.246     -6.398      0.054     -0.260      0.300
 CL2A C3A #12    C2    12   20   20    0     116.873     -1.235      0.006     -0.006      0.310
 C2   C3A #12    C1A   20   20   20    0     102.246     -6.398      0.050     -0.240      0.300
 C1A  C3A #12    C2    20   20   20    0     102.246     -6.398      0.054     -0.259      0.300
 CL2A C3A #12    C4A   12   20   20    0     121.132      3.024      0.006      0.014      0.310
 C4A  C3A #12    C1A   20   20   20    4      88.043     -2.251      0.054     -0.086      0.283
 C1A  C3A #12    C4A   20   20   20    4      88.043     -2.251      0.054     -0.086      0.283
 CL2A C3A #12    C1A   12   20   20    0     121.132      3.024      0.006      0.014      0.310
 C3   C2A #13    C4A   20   20   20    0     103.678     -4.966      0.050     -0.187      0.300
 C4A  C2A #13    C3    20   20   20    0     103.678     -4.966      0.034     -0.127      0.300
 C3   C2A #13    C1A   20   20   20    0     103.678     -4.966      0.050     -0.187      0.300
 C1A  C2A #13    C3    20   20   20    0     103.678     -4.966      0.034     -0.127      0.300
 C3   C2A #13    H1A   20   20    5    0     117.521      3.581      0.050      0.035      0.079
 H1A  C2A #13    C3     5   20   20    0     117.521      3.581     -0.002     -0.002      0.101
 C4A  C2A #13    C1A   20   20   20    4      89.463     -0.831      0.034     -0.020      0.283
 C1A  C2A #13    C4A   20   20   20    4      89.463     -0.831      0.034     -0.020      0.283
 C4A  C2A #13    H1A   20   20    5    0     119.002      5.062      0.034      0.034      0.079
 H1A  C2A #13    C4A    5   20   20    0     119.002      5.062     -0.002     -0.002      0.101
 C1A  C2A #13    H1A   20   20    5    0     119.001      5.061      0.034      0.034      0.079
 H1A  C2A #13    C1A    5   20   20    0     119.001      5.061     -0.002     -0.002      0.101
 C4   C5A #14    C1A   20    1   20    0      95.852     -3.232      0.032     -0.078      0.300
 C1A  C5A #14    C4    20    1   20    0      95.852     -3.232      0.032     -0.078      0.300
 C4   C5A #14    CL4A  20    1   12    0     112.361      3.756      0.032      0.090      0.300
 CL4A C5A #14    C4    12    1   20    0     112.361      3.756     -0.001     -0.006      0.500
 C4   C5A #14    CL5A  20    1   12    0     112.331      3.726      0.032      0.090      0.300
 CL5A C5A #14    C4    12    1   20    0     112.331      3.726     -0.001     -0.006      0.500
 C1A  C5A #14    CL4A  20    1   12    0     112.331      3.726      0.032      0.090      0.300
 CL4A C5A #14    C1A   12    1   20    0     112.331      3.726     -0.001     -0.006      0.500
 C1A  C5A #14    CL5A  20    1   12    0     112.361      3.756      0.032      0.090      0.300
 CL5A C5A #14    C1A   12    1   20    0     112.361      3.756     -0.001     -0.006      0.500
 CL4A C5A #14    CL5A  12    1   12    0     110.865      0.443     -0.001     -0.001      0.508
 CL5A C5A #14    CL4A  12    1   12    0     110.865      0.443     -0.001     -0.001      0.508
 C5   C4A #15    C3A    1   20   20    0     107.409     -5.904      0.032     -0.085      0.179
 C3A  C4A #15    C5    20   20    1    0     107.409     -5.904      0.054     -0.003      0.004
 C5   C4A #15    C2A    1   20   20    0     107.753     -5.560      0.032     -0.080      0.179
 C2A  C4A #15    C5    20   20    1    0     107.753     -5.560      0.034     -0.002      0.004
 C5   C4A #15    CL3A   1   20   12    0     115.829      1.056      0.032      0.025      0.300
 CL3A C4A #15    C5    12   20    1    0     115.829      1.056      0.028      0.037      0.500
 C3A  C4A #15    C2A   20   20   20    4      85.472     -4.822      0.054     -0.185      0.283
 C2A  C4A #15    C3A   20   20   20    4      85.472     -4.822      0.034     -0.116      0.283
 CL3A C4A #15    C3A   12   20   20    0     119.369      1.261      0.028      0.027      0.310
 CL3A C4A #15    C2A   12   20   20    0     116.815     -1.293      0.028     -0.028      0.310
 C3A  C1A #17    C2A   20   20   20    4      85.472     -4.822      0.054     -0.184      0.283
 C2A  C1A #17    C3A   20   20   20    4      85.472     -4.822      0.034     -0.116      0.283
 C3A  C1A #17    C5A   20   20    1    0     107.410     -5.903      0.054     -0.003      0.004
 C5A  C1A #17    C3A    1   20   20    0     107.410     -5.903      0.032     -0.085      0.179
 CL1A C1A #17    C3A   12   20   20    0     119.370      1.262      0.028      0.027      0.310
 C2A  C1A #17    C5A   20   20    1    0     107.753     -5.560      0.034     -0.002      0.004
 C5A  C1A #17    C2A    1   20   20    0     107.753     -5.560      0.032     -0.080      0.179
 CL1A C1A #17    C2A   12   20   20    0     116.815     -1.293      0.028     -0.028      0.310
 C5A  C1A #17    CL1A   1   20   12    0     115.829      1.056      0.032      0.025      0.300
 CL1A C1A #17    C5A   12   20    1    0     115.829      1.056      0.028      0.037      0.500

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.7135


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #6      C2 #7      C4       12  20  20  20     0     -95.274     0.352   0.077   0.202   0.183
 CL1  C1 #6      C2 #7      H1       12  20  20   5     0      28.036     0.115  -0.072  -0.269   0.439
 CL1  C1 #6      C2 #7      C3A      12  20  20  20     0     160.774     0.067   0.077   0.202   0.183
 CL1  C1 #6      C3 #8      CL2      12  20  20  12     0     -32.517     0.087   0.000   0.000   0.200
 CL1  C1 #6      C3 #8      C4       12  20  20  20     0      93.196     0.344   0.077   0.202   0.183
 CL1  C1 #6      C3 #8      C2A      12  20  20  20     0    -164.696     0.043   0.077   0.202   0.183
 CL1  C1 #6      C5 #10     CL4      12  20   1  12     0      64.915     0.006   0.000   0.000   0.350
 CL1  C1 #6      C5 #10     CL5      12  20   1  12     0     -60.911     0.000   0.000   0.000   0.350
 CL1  C1 #6      C5 #10     C4A      12  20   1  20     0    -177.986     0.001   0.000   0.000   0.350
 CL2  C3 #8      C1 #6      C2       12  20  20  20     0    -150.855     0.140   0.077   0.202   0.183
 CL2  C3 #8      C1 #6      C5       12  20  20   1     0     101.943     0.159   0.000   0.000   0.200
 CL2  C3 #8      C4 #9      CL3      12  20  20  12     0      32.517     0.087   0.000   0.000   0.200
 CL2  C3 #8      C4 #9      C2       12  20  20  20     0     150.856     0.140   0.077   0.202   0.183
 CL2  C3 #8      C4 #9      C5A      12  20  20   1     0    -101.943     0.159   0.000   0.000   0.200
 CL2  C3 #8      C2A #13    C4A      12  20  20  20     0    -133.587     0.279   0.077   0.202   0.183
 CL2  C3 #8      C2A #13    C1A      12  20  20  20     0     133.587     0.279   0.077   0.202   0.183
 CL2  C3 #8      C2A #13    H1A      12  20  20   5     0       0.000     0.367  -0.072  -0.269   0.439
 CL3  C4 #9      C2 #7      C1       12  20  20  20     0      95.274     0.352   0.077   0.202   0.183
 CL3  C4 #9      C2 #7      H1       12  20  20   5     0     -28.036     0.115  -0.072  -0.269   0.439
 CL3  C4 #9      C2 #7      C3A      12  20  20  20     0    -160.775     0.067   0.077   0.202   0.183
 CL3  C4 #9      C3 #8      C1       12  20  20  20     0     -93.196     0.344   0.077   0.202   0.183
 CL3  C4 #9      C3 #8      C2A      12  20  20  20     0     164.696     0.043   0.077   0.202   0.183
 CL3  C4 #9      C5A #14    C1A      12  20   1  20     0     177.986     0.001   0.000   0.000   0.350
 CL3  C4 #9      C5A #14    CL4A     12  20   1  12     0      60.911     0.000   0.000   0.000   0.350
 CL3  C4 #9      C5A #14    CL5A     12  20   1  12     0     -64.914     0.006   0.000   0.000   0.350
 CL4  C5 #10     C1 #6      C2       12   1  20  20     0    -162.147     0.071   0.000   0.000   0.350
 CL4  C5 #10     C1 #6      C3       12   1  20  20     0     -71.373     0.030   0.000   0.000   0.350
 CL4  C5 #10     C4A #15    C3A      12   1  20  20     0     162.802     0.066   0.000   0.000   0.350
 CL4  C5 #10     C4A #15    C2A      12   1  20  20     0      72.028     0.034   0.000   0.000   0.350
 CL4  C5 #10     C4A #15    CL3A     12   1  20  12     0     -60.911     0.000   0.000   0.000   0.350
 CL5  C5 #10     C1 #6      C2       12   1  20  20     0      72.027     0.034   0.000   0.000   0.350
 CL5  C5 #10     C1 #6      C3       12   1  20  20     0     162.801     0.066   0.000   0.000   0.350
 CL5  C5 #10     C4A #15    C3A      12   1  20  20     0     -71.373     0.030   0.000   0.000   0.350
 CL5  C5 #10     C4A #15    C2A      12   1  20  20     0    -162.147     0.071   0.000   0.000   0.350
 CL5  C5 #10     C4A #15    CL3A     12   1  20  12     0      64.914     0.006   0.000   0.000   0.350
 C1   C2 #7      C4 #9      C3       20  20  20  20     4     -25.471     0.000   0.000   0.000   0.000
 C1   C2 #7      C4 #9      C5A      20  20  20   1     0    -132.316     0.081  -0.063  -0.064   0.140
 C1   C2 #7      C3A #12    C4A      20  20  20  20     0       1.088     0.200   0.000   0.000   0.200
 C1   C2 #7      C3A #12    CL2A     20  20  20  12     0    -133.587     0.279   0.077   0.202   0.183
 C1   C2 #7      C3A #12    C1A      20  20  20  20     0      91.738     0.109   0.000   0.000   0.200
 C1   C3 #8      C4 #9      C2       20  20  20  20     4      25.143     0.000   0.000   0.000   0.000
 C1   C3 #8      C4 #9      C5A      20  20  20   1     0     132.344     0.081  -0.063  -0.064   0.140
 C1   C3 #8      C2A #13    C4A      20  20  20  20     0       1.088     0.200   0.000   0.000   0.200
 C1   C3 #8      C2A #13    C1A      20  20  20  20     0     -91.738     0.109   0.000   0.000   0.200
 C1   C3 #8      C2A #13    H1A      20  20  20   5     0     134.675     0.255  -0.057   0.000   0.307
 C1   C5 #10     C4A #15    C3A      20   1  20  20     5      45.727     0.047   0.000   0.000   0.350
 C1   C5 #10     C4A #15    C2A      20   1  20  20     5     -45.048     0.051   0.000   0.000   0.350
 C1   C5 #10     C4A #15    CL3A     20   1  20  12     0    -177.986     0.001   0.000   0.000   0.350
 C2   C1 #6      C3 #8      C4       20  20  20  20     4     -25.143     0.000   0.000   0.000   0.000
 C2   C1 #6      C3 #8      C2A      20  20  20  20     0      76.965     0.037   0.000   0.000   0.200
 C2   C1 #6      C5 #10     C4A      20  20   1  20     5     -45.048     0.051   0.000   0.000   0.350
 C2   C4 #9      C3 #8      C2A      20  20  20  20     0     -76.965     0.037   0.000   0.000   0.200
 C2   C4 #9      C5A #14    C1A      20  20   1  20     5      45.048     0.051   0.000   0.000   0.350
 C2   C4 #9      C5A #14    CL4A     20  20   1  12     0     -72.028     0.034   0.000   0.000   0.350
 C2   C4 #9      C5A #14    CL5A     20  20   1  12     0     162.147     0.071   0.000   0.000   0.350
 C2   C3A #12    C4A #15    C5       20  20  20   1     5     -30.236     0.117   0.000   0.000   0.236
 C2   C3A #12    C4A #15    C2A      20  20  20  20     0      76.965     0.037   0.000   0.000   0.200
 C2   C3A #12    C4A #15    CL3A     20  20  20  12     0    -164.696     0.043   0.077   0.202   0.183
 C2   C3A #12    C1A #17    C2A      20  20  20  20     0     -76.965     0.037   0.000   0.000   0.200
 C2   C3A #12    C1A #17    C5A      20  20  20   1     5      30.236     0.117   0.000   0.000   0.236
 C2   C3A #12    C1A #17    CL1A     20  20  20  12     0     164.696     0.043   0.077   0.202   0.183
 C3   C1 #6      C2 #7      C4       20  20  20  20     4      25.471     0.000   0.000   0.000   0.000
 C3   C1 #6      C2 #7      H1       20  20  20   5     0     148.781     0.159  -0.057   0.000   0.307
 C3   C1 #6      C2 #7      C3A      20  20  20  20     0     -78.480     0.043   0.000   0.000   0.200
 C3   C1 #6      C5 #10     C4A      20  20   1  20     5      45.726     0.047   0.000   0.000   0.350
 C3   C4 #9      C2 #7      H1       20  20  20   5     0    -148.781     0.159  -0.057   0.000   0.307
 C3   C4 #9      C2 #7      C3A      20  20  20  20     0      78.480     0.043   0.000   0.000   0.200
 C3   C4 #9      C5A #14    C1A      20  20   1  20     5     -45.727     0.047   0.000   0.000   0.350
 C3   C4 #9      C5A #14    CL4A     20  20   1  12     0    -162.802     0.066   0.000   0.000   0.350
 C3   C4 #9      C5A #14    CL5A     20  20   1  12     0      71.373     0.030   0.000   0.000   0.350
 C3   C2A #13    C4A #15    C5       20  20  20   1     5      28.365     0.128   0.000   0.000   0.236
 C3   C2A #13    C4A #15    C3A      20  20  20  20     0     -78.480     0.043   0.000   0.000   0.200
 C3   C2A #13    C4A #15    CL3A     20  20  20  12     0     160.775     0.067   0.077   0.202   0.183
 C3   C2A #13    C1A #17    C3A      20  20  20  20     0      78.480     0.043   0.000   0.000   0.200
 C3   C2A #13    C1A #17    C5A      20  20  20   1     5     -28.365     0.128   0.000   0.000   0.236
 C3   C2A #13    C1A #17    CL1A     20  20  20  12     0    -160.774     0.067   0.077   0.202   0.183
 C4   C2 #7      C1 #6      C5       20  20  20   1     0     132.317     0.081  -0.063  -0.064   0.140
 C4   C2 #7      C3A #12    C4A      20  20  20  20     0     -91.738     0.109   0.000   0.000   0.200
 C4   C2 #7      C3A #12    CL2A     20  20  20  12     0     133.587     0.279   0.077   0.202   0.183
 C4   C2 #7      C3A #12    C1A      20  20  20  20     0      -1.088     0.200   0.000   0.000   0.200
 C4   C3 #8      C1 #6      C5       20  20  20   1     0    -132.344     0.081  -0.063  -0.064   0.140
 C4   C3 #8      C2A #13    C4A      20  20  20  20     0      91.738     0.109   0.000   0.000   0.200
 C4   C3 #8      C2A #13    C1A      20  20  20  20     0      -1.088     0.200   0.000   0.000   0.200
 C4   C3 #8      C2A #13    H1A      20  20  20   5     0    -134.675     0.255  -0.057   0.000   0.307
 C4   C5A #14    C1A #17    C3A      20   1  20  20     5     -45.726     0.047   0.000   0.000   0.350
 C4   C5A #14    C1A #17    C2A      20   1  20  20     5      45.048     0.051   0.000   0.000   0.350
 C4   C5A #14    C1A #17    CL1A     20   1  20  12     0     177.986     0.001   0.000   0.000   0.350
 C5   C1 #6      C2 #7      H1        1  20  20   5     0    -104.373     0.393   0.067   0.081   0.347
 C5   C1 #6      C2 #7      C3A       1  20  20  20     5      28.365     0.128   0.000   0.000   0.236
 C5   C1 #6      C3 #8      C2A       1  20  20  20     5     -30.236     0.117   0.000   0.000   0.236
 C5   C4A #15    C3A #12    CL2A      1  20  20  12     0     101.943     0.159   0.000   0.000   0.200
 C5   C4A #15    C3A #12    C1A       1  20  20  20     0    -132.344     0.081  -0.063  -0.064   0.140
 C5   C4A #15    C2A #13    C1A       1  20  20  20     0     132.316     0.081  -0.063  -0.064   0.140
 C5   C4A #15    C2A #13    H1A       1  20  20   5     0    -104.374     0.393   0.067   0.081   0.347
 H1   C2 #7      C4 #9      C5A       5  20  20   1     0     104.374     0.393   0.067   0.081   0.347
 H1   C2 #7      C3A #12    C4A       5  20  20  20     0     134.675     0.255  -0.057   0.000   0.307
 H1   C2 #7      C3A #12    CL2A      5  20  20  12     0       0.000     0.367  -0.072  -0.269   0.439
 H1   C2 #7      C3A #12    C1A       5  20  20  20     0    -134.675     0.255  -0.057   0.000   0.307
 C3A  C2 #7      C4 #9      C5A      20  20  20   1     5     -28.365     0.128   0.000   0.000   0.236
 C3A  C4A #15    C2A #13    C1A      20  20  20  20     4      25.471     0.000   0.000   0.000   0.000
 C3A  C4A #15    C2A #13    H1A      20  20  20   5     0     148.781     0.159  -0.057   0.000   0.307
 C3A  C1A #17    C2A #13    C4A      20  20  20  20     4     -25.471     0.000   0.000   0.000   0.000
 C3A  C1A #17    C2A #13    H1A      20  20  20   5     0    -148.781     0.159  -0.057   0.000   0.307
 C3A  C1A #17    C5A #14    CL4A     20  20   1  12     0      71.373     0.030   0.000   0.000   0.350
 C3A  C1A #17    C5A #14    CL5A     20  20   1  12     0    -162.801     0.066   0.000   0.000   0.350
 C2A  C3 #8      C4 #9      C5A      20  20  20   1     5      30.236     0.117   0.000   0.000   0.236
 C2A  C4A #15    C3A #12    CL2A     20  20  20  12     0    -150.856     0.140   0.077   0.202   0.183
 C2A  C4A #15    C3A #12    C1A      20  20  20  20     4     -25.143     0.000   0.000   0.000   0.000
 C2A  C1A #17    C3A #12    C4A      20  20  20  20     4      25.143     0.000   0.000   0.000   0.000
 C2A  C1A #17    C3A #12    CL2A     20  20  20  12     0     150.855     0.140   0.077   0.202   0.183
 C2A  C1A #17    C5A #14    CL4A     20  20   1  12     0     162.147     0.071   0.000   0.000   0.350
 C2A  C1A #17    C5A #14    CL5A     20  20   1  12     0     -72.027     0.034   0.000   0.000   0.350
 C5A  C1A #17    C3A #12    C4A       1  20  20  20     0     132.344     0.081  -0.063  -0.064   0.140
 C5A  C1A #17    C3A #12    CL2A      1  20  20  12     0    -101.944     0.159   0.000   0.000   0.200
 C5A  C1A #17    C2A #13    C4A       1  20  20  20     0    -132.317     0.081  -0.063  -0.064   0.140
 C5A  C1A #17    C2A #13    H1A       1  20  20   5     0     104.373     0.393   0.067   0.081   0.347
 C4A  C3A #12    C1A #17    CL1A     20  20  20  12     0     -93.196     0.344   0.077   0.202   0.183
 C4A  C2A #13    C1A #17    CL1A     20  20  20  12     0      95.274     0.352   0.077   0.202   0.183
 CL2A C3A #12    C4A #15    CL3A     12  20  20  12     0     -32.517     0.087   0.000   0.000   0.200
 CL2A C3A #12    C1A #17    CL1A     12  20  20  12     0      32.517     0.087   0.000   0.000   0.200
 C1A  C3A #12    C4A #15    CL3A     20  20  20  12     0      93.196     0.344   0.077   0.202   0.183
 C1A  C2A #13    C4A #15    CL3A     20  20  20  12     0     -95.274     0.352   0.077   0.202   0.183
 H1A  C2A #13    C4A #15    CL3A      5  20  20  12     0      28.036     0.115  -0.072  -0.269   0.439
 H1A  C2A #13    C1A #17    CL1A      5  20  20  12     0     -28.036     0.115  -0.072  -0.269   0.439
 CL4A C5A #14    C1A #17    CL1A     12   1  20  12     0     -64.915     0.006   0.000   0.000   0.350
 CL5A C5A #14    C1A #17    CL1A     12   1  20  12     0      60.911     0.000   0.000   0.000   0.350

   TOTAL TORSION STRAIN ENERGY =    14.7087


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.323    16.535    79.131   -62.595   -15.212     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      3.468    0.459    2.071   -1.612    5.954  4.089  0.276 
 CL3 #3     CL1 #1      3.533    0.240    1.672   -1.431    7.795  4.089  0.276 
 CL3 #3     CL2 #2      3.468    0.459    2.071   -1.612    5.954  4.089  0.276 
 CL4 #4     CL1 #1      3.454    0.515    2.171   -1.656    5.978  4.089  0.276 
 CL4 #4     CL2 #2      3.696   -0.093    0.974   -1.067    7.455  4.089  0.276 
 CL5 #5     CL1 #1      3.407    0.730    2.538   -1.808    6.059  4.089  0.276 
 C1 #6      CL3 #3      3.305    0.476    1.442   -0.966   -6.244  4.017  0.136 
 C2 #7      CL2 #2      3.789   -0.114    0.284   -0.398    0.000  4.017  0.136 
 C2 #7      CL4 #4      4.091   -0.134    0.107   -0.241    0.000  4.017  0.136 
 C2 #7      CL5 #5      3.256    0.637    1.700   -1.063    0.000  4.017  0.136 
 C3 #8      CL4 #4      3.251    0.654    1.727   -1.073   -6.344  4.017  0.136 
 C3 #8      CL5 #5      4.108   -0.133    0.102   -0.235   -5.038  4.017  0.136 
 C4 #9      CL1 #1      3.305    0.476    1.442   -0.966   -6.244  4.017  0.136 
 C4 #9      CL4 #4      4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 C4 #9      CL5 #5      4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 C5 #10     CL2 #2      3.743   -0.101    0.330   -0.431  -11.043  4.017  0.136 
 C5 #10     CL3 #3      4.789   -0.072    0.014   -0.086  -11.543  4.017  0.136 
 C5 #10     C4 #9       3.421    0.046    0.385   -0.339   12.070  3.938  0.068 
 H1 #11     CL1 #1      3.019    0.232    0.634   -0.402    0.000  3.713  0.053 
 H1 #11     CL3 #3      3.019    0.232    0.634   -0.402    0.000  3.713  0.053 
 H1 #11     CL5 #5      3.440   -0.036    0.137   -0.173    0.000  3.713  0.053 
 H1 #11     C3 #8       3.134    0.017    0.155   -0.138    0.000  3.599  0.028 
 H1 #11     C5 #10      3.207   -0.001    0.118   -0.119    0.000  3.599  0.028 
 C3A #12    CL1 #1      4.115   -0.132    0.100   -0.232   -5.029  4.017  0.136 
 C3A #12    CL2 #2      4.411   -0.107    0.040   -0.147   -6.261  4.017  0.136 
 C3A #12    CL3 #3      4.115   -0.132    0.100   -0.232   -5.029  4.017  0.136 
 C3A #12    CL4 #4      4.108   -0.133    0.102   -0.235   -5.038  4.017  0.136 
 C3A #12    CL5 #5      3.251    0.654    1.727   -1.073   -6.344  4.017  0.136 
 C3A #12    C3 #8       2.670    3.340    5.001   -1.660    7.700  3.938  0.068 
 C2A #13    CL1 #1      4.141   -0.131    0.092   -0.223    0.000  4.017  0.136 
 C2A #13    CL3 #3      4.141   -0.131    0.092   -0.223    0.000  4.017  0.136 
 C2A #13    CL4 #4      3.256    0.637    1.700   -1.063    0.000  4.017  0.136 
 C2A #13    CL5 #5      4.091   -0.134    0.107   -0.241    0.000  4.017  0.136 
 C2A #13    C2 #7       2.630    3.882    5.709   -1.828    0.000  3.938  0.068 
 C2A #13    H1 #11      3.713   -0.027    0.019   -0.046    0.000  3.599  0.028 
 C5A #14    CL1 #1      4.789   -0.072    0.014   -0.086  -11.543  4.017  0.136 
 C5A #14    CL2 #2      3.743   -0.101    0.330   -0.431  -11.043  4.017  0.136 
 C5A #14    C1 #6       3.421    0.046    0.385   -0.339   12.070  3.938  0.068 
 C5A #14    C5 #10      4.254   -0.057    0.025   -0.082   25.954  3.938  0.068 
 C5A #14    H1 #11      3.207   -0.001    0.118   -0.119    0.000  3.599  0.028 
 C4A #15    CL1 #1      3.985   -0.136    0.151   -0.287   -5.191  4.017  0.136 
 C4A #15    CL2 #2      3.941   -0.135    0.173   -0.308   -5.248  4.017  0.136 
 C4A #15    CL3 #3      4.861   -0.066    0.011   -0.077   -5.686  4.017  0.136 
 C4A #15    C4 #9       3.166    0.370    0.930   -0.559    6.514  3.938  0.068 
 C4A #15    H1 #11      3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 C4A #15    C5A #14     3.421    0.046    0.385   -0.339   12.070  3.938  0.068 
 CL2A #16   CL5 #5      3.696   -0.093    0.974   -1.067    7.455  4.089  0.276 
 CL2A #16   C1 #6       3.941   -0.135    0.173   -0.308   -5.248  4.017  0.136 
 CL2A #16   C3 #8       4.411   -0.107    0.040   -0.147   -6.261  4.017  0.136 
 CL2A #16   C4 #9       3.941   -0.135    0.173   -0.308   -5.248  4.017  0.136 
 CL2A #16   C5 #10      3.743   -0.101    0.330   -0.431  -11.043  4.017  0.136 
 CL2A #16   H1 #11      2.936    0.379    0.861   -0.482    0.000  3.713  0.053 
 CL2A #16   C2A #13     3.789   -0.114    0.284   -0.398    0.000  4.017  0.136 
 CL2A #16   C5A #14     3.743   -0.101    0.330   -0.431  -11.043  4.017  0.136 
 C1A #17    CL1 #1      4.861   -0.066    0.011   -0.077   -5.686  4.017  0.136 
 C1A #17    CL2 #2      3.941   -0.135    0.173   -0.308   -5.248  4.017  0.136 
 C1A #17    CL3 #3      3.985   -0.136    0.151   -0.287   -5.191  4.017  0.136 
 C1A #17    CL4 #4      4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 C1A #17    CL5 #5      4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 C1A #17    C1 #6       3.166    0.370    0.930   -0.559    6.514  3.938  0.068 
 C1A #17    C5 #10      3.421    0.046    0.385   -0.339   12.070  3.938  0.068 
 C1A #17    H1 #11      3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H1A #18    CL2 #2      2.936    0.379    0.861   -0.482    0.000  3.713  0.053 
 H1A #18    CL4 #4      3.440   -0.036    0.137   -0.173    0.000  3.713  0.053 
 H1A #18    C1 #6       3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H1A #18    C2 #7       3.713   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H1A #18    C4 #9       3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H1A #18    C5 #10      3.207   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H1A #18    C3A #12     3.134    0.017    0.155   -0.138    0.000  3.599  0.028 
 H1A #18    C5A #14     3.207   -0.001    0.118   -0.119    0.000  3.599  0.028 
 CL4A #19   CL3 #3      3.407    0.730    2.538   -1.808    6.059  4.089  0.276 
 CL4A #19   C1 #6       4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 CL4A #19   C2 #7       3.256    0.637    1.700   -1.063    0.000  4.017  0.136 
 CL4A #19   C3 #8       4.108   -0.133    0.102   -0.235   -5.038  4.017  0.136 
 CL4A #19   H1 #11      3.440   -0.036    0.137   -0.173    0.000  3.713  0.053 
 CL4A #19   C3A #12     3.251    0.654    1.727   -1.073   -6.344  4.017  0.136 
 CL4A #19   C2A #13     4.091   -0.134    0.107   -0.241    0.000  4.017  0.136 
 CL4A #19   C4A #15     4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 CL4A #19   CL2A #16    3.696   -0.093    0.974   -1.067    7.455  4.089  0.276 
 CL5A #20   CL2 #2      3.696   -0.093    0.974   -1.067    7.455  4.089  0.276 
 CL5A #20   CL3 #3      3.454    0.515    2.171   -1.656    5.978  4.089  0.276 
 CL5A #20   C1 #6       4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 CL5A #20   C2 #7       4.091   -0.134    0.107   -0.241    0.000  4.017  0.136 
 CL5A #20   C3 #8       3.251    0.654    1.727   -1.073   -6.344  4.017  0.136 
 CL5A #20   C3A #12     4.108   -0.133    0.102   -0.235   -5.038  4.017  0.136 
 CL5A #20   C2A #13     3.256    0.637    1.700   -1.063    0.000  4.017  0.136 
 CL5A #20   C4A #15     4.618   -0.087    0.022   -0.109   -5.983  4.017  0.136 
 CL5A #20   H1A #18     3.440   -0.036    0.137   -0.173    0.000  3.713  0.053 
 CL3A #21   CL4 #4      3.407    0.730    2.538   -1.808    6.059  4.089  0.276 
 CL3A #21   CL5 #5      3.454    0.515    2.171   -1.656    5.978  4.089  0.276 
 CL3A #21   C1 #6       3.985   -0.136    0.151   -0.287   -5.191  4.017  0.136 
 CL3A #21   C2 #7       4.141   -0.131    0.092   -0.223    0.000  4.017  0.136 
 CL3A #21   C3 #8       4.115   -0.132    0.100   -0.232   -5.029  4.017  0.136 
 CL3A #21   C4 #9       4.861   -0.066    0.011   -0.077   -5.686  4.017  0.136 
 CL3A #21   C5A #14     4.789   -0.072    0.014   -0.086  -11.543  4.017  0.136 
 CL3A #21   CL2A #16    3.468    0.459    2.071   -1.612    5.954  4.089  0.276 
 CL3A #21   C1A #17     3.305    0.476    1.442   -0.966   -6.244  4.017  0.136 
 CL3A #21   H1A #18     3.019    0.232    0.634   -0.402    0.000  3.713  0.053 
 CL1A #22   C1 #6       4.861   -0.066    0.011   -0.077   -5.686  4.017  0.136 
 CL1A #22   C2 #7       4.141   -0.131    0.092   -0.223    0.000  4.017  0.136 
 CL1A #22   C3 #8       4.115   -0.132    0.100   -0.232   -5.029  4.017  0.136 
 CL1A #22   C4 #9       3.985   -0.136    0.151   -0.287   -5.191  4.017  0.136 
 CL1A #22   C5 #10      4.789   -0.072    0.014   -0.086  -11.543  4.017  0.136 
 CL1A #22   C4A #15     3.305    0.476    1.442   -0.966   -6.244  4.017  0.136 
 CL1A #22   CL2A #16    3.468    0.459    2.071   -1.612    5.954  4.089  0.276 
 CL1A #22   H1A #18     3.019    0.232    0.634   -0.402    0.000  3.713  0.053 
 CL1A #22   CL4A #19    3.454    0.515    2.171   -1.656    5.978  4.089  0.276 
 CL1A #22   CL5A #20    3.407    0.730    2.538   -1.808    6.059  4.089  0.276 
 CL1A #22   CL3A #21    3.533    0.240    1.672   -1.431    7.795  4.089  0.276 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FORJUR

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    N1 #2        39    N2 #3        65    C3 #4        64
 N4 #5        66    C5 #6        63    N6 #7        40    C7 #8        37
 C8 #9        37    C9 #10       37    C10 #11      37    C11 #12      37
 C12 #13      37    C13 #14       1    C14 #15       1    C15 #16       1
 H9 #17        5    H10 #18       5    H11 #19       5    H131 #20      5
 H132 #21      5    H133 #22      5    H141 #23      5    H142 #24      5
 H143 #25      5    H151 #26      5    H152 #27      5    H153 #28      5
 H61 #29      28    H62 #30      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      N1 #2       NPYL   N2 #3       N5A    C3 #4       C5B 
 N4 #5       N5B    C5 #6       C5A    N6 #7       NC=N   C7 #8       CB  
 C8 #9       CB     C9 #10      CB     C10 #11     CB     C11 #12     CB  
 C12 #13     CB     C13 #14     CR     C14 #15     CR     C15 #16     CR  
 H9 #17      HC     H10 #18     HC     H11 #19     HC     H131 #20    HC  
 H132 #21    HC     H133 #22    HC     H141 #23    HC     H142 #24    HC  
 H143 #25    HC     H151 #26    HC     H152 #27    HC     H153 #28    HC  
 H61 #29     HNCN   H62 #30     HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.285    N1 #2      0.593    N2 #3     -0.707    C3 #4      0.571
 N4 #5     -0.565    C5 #6      0.271    N6 #7     -0.884    C7 #8     -0.023
 C8 #9     -0.143    C9 #10    -0.150    C10 #11   -0.150    C11 #12   -0.150
 C12 #13   -0.143    C13 #14    0.143    C14 #15    0.143    C15 #16    0.230
 H9 #17     0.150    H10 #18    0.150    H11 #19    0.150    H131 #20   0.000
 H132 #21   0.000    H133 #22   0.000    H141 #23   0.000    H142 #24   0.000
 H143 #25   0.000    H151 #26   0.000    H152 #27   0.000    H153 #28   0.000
 H61 #29    0.400    H62 #30    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C3 #4      0.000
 N4 #5      0.000    C5 #6      0.000    N6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 C12 #13    0.000    C13 #14    0.000    C14 #15    0.000    C15 #16    0.000
 H9 #17     0.000    H10 #18    0.000    H11 #19    0.000    H131 #20   0.000
 H132 #21   0.000    H133 #22   0.000    H141 #23   0.000    H142 #24   0.000
 H143 #25   0.000    H151 #26   0.000    H152 #27   0.000    H153 #28   0.000
 H61 #29    0.000    H62 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     44.65007
 
 Bond Stretching          3.87670
 Angle Bending            5.76045
 Out-of-Plane Bending    -0.54506
 Stretch-Bend             0.92664
 Bond Torsion
     Rotatable Bonds     14.81227
     Ring Bonds           0.81883
     Total Torsion       15.63110
 Nonbonded
     vdW Repulsion       58.48055
     vdW Attraction     -32.21518
     Net vdW             26.26536
 Electrostatic           -7.26513
 
     RMS gradient =  1.10E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C3 #4         15   64     0      1.744    1.747   -0.003     0.002     3.548
 S1 #1      C15 #16       15    1     0      1.804    1.805   -0.001     0.000     2.893
 N1 #2      N2 #3         39   65     0      1.357    1.339    0.018     0.120     5.513
 N1 #2      C5 #6         39   63     0      1.398    1.364    0.034     0.479     6.301
 N1 #2      C7 #8         39   37     1      1.423    1.388    0.035     0.464     5.650
 N2 #3      C3 #4         65   64     0      1.333    1.335   -0.002     0.003     8.258
 C3 #4      N4 #5         64   66     0      1.363    1.369   -0.006     0.011     4.456
 N4 #5      C5 #6         66   63     0      1.309    1.313   -0.004     0.009     8.326
 C5 #6      N6 #7         63   40     0      1.352    1.348    0.004     0.008     6.733
 N6 #7      H61 #29       40   28     0      1.017    1.018   -0.001     0.000     6.576
 N6 #7      H62 #30       40   28     0      1.016    1.018   -0.002     0.001     6.576
 C7 #8      C8 #9         37   37     0      1.419    1.374    0.045     0.754     5.573
 C7 #8      C12 #13       37   37     0      1.418    1.374    0.044     0.698     5.573
 C8 #9      C9 #10        37   37     0      1.405    1.374    0.031     0.361     5.573
 C8 #9      C14 #15       37    1     0      1.508    1.486    0.022     0.165     4.957
 C9 #10     C10 #11       37   37     0      1.391    1.374    0.017     0.111     5.573
 C9 #10     H11 #19       37    5     0      1.089    1.084    0.005     0.008     5.306
 C10 #11    C11 #12       37   37     0      1.391    1.374    0.017     0.111     5.573
 C10 #11    H10 #18       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #12    C12 #13       37   37     0      1.406    1.374    0.032     0.383     5.573
 C11 #12    H9 #17        37    5     0      1.089    1.084    0.005     0.010     5.306
 C12 #13    C13 #14       37    1     0      1.508    1.486    0.022     0.165     4.957
 C13 #14    H131 #20       1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #14    H132 #21       1    5     0      1.097    1.093    0.004     0.004     4.766
 C13 #14    H133 #22       1    5     0      1.093    1.093    0.000     0.000     4.766
 C14 #15    H141 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #15    H142 #24       1    5     0      1.096    1.093    0.003     0.003     4.766
 C14 #15    H143 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #16    H151 #26       1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #16    H152 #27       1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #16    H153 #28       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.8767


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   S1 #1      C15   64   15    1    0     101.478     98.066      3.412      0.325      1.306
 N2   N1 #2      C5    65   39   63    0     109.056    112.087     -3.031      0.264      1.284
 N2   N1 #2      C7    65   39   37    1     121.570    121.090      0.480      0.005      1.080
 C5   N1 #2      C7    63   39   37    1     129.340    125.312      4.028      0.319      0.922
 N1   N2 #3      C3    39   65   64    0     102.185    101.550      0.635      0.015      1.738
 S1   C3 #4      N2    15   64   65    0     122.952    121.049      1.903      0.079      1.008
 S1   C3 #4      N4    15   64   66    0     121.467    121.826     -0.359      0.003      0.990
 N2   C3 #4      N4    65   64   66    0     115.554    115.369      0.185      0.001      1.055
 C3   N4 #5      C5    64   66   63    0     103.426    103.779     -0.353      0.003      1.206
 N1   C5 #6      N4    39   63   66    0     109.479    110.865     -1.386      0.043      1.012
 N1   C5 #6      N6    39   63   40    0     125.213    119.261      5.952      0.828      1.112
 N4   C5 #6      N6    66   63   40    0     125.168    130.926     -5.758      0.711      0.940
 C5   N6 #7      H61   63   40   28    0     114.696    116.188     -1.492      0.033      0.670
 C5   N6 #7      H62   63   40   28    0     118.767    116.188      2.579      0.096      0.670
 H61  N6 #7      H62   28   40   28    0     112.503    109.160      3.343      0.134      0.560
 N1   C7 #8      C8    39   37   37    1     119.346    114.622      4.724      0.510      1.078
 N1   C7 #8      C12   39   37   37    1     120.507    114.622      5.885      0.785      1.078
 C8   C7 #8      C12   37   37   37    0     120.146    119.977      0.169      0.000      0.669
 C7   C8 #9      C9    37   37   37    0     118.928    119.977     -1.049      0.016      0.669
 C7   C8 #9      C14   37   37    1    0     123.652    120.419      3.233      0.180      0.803
 C9   C8 #9      C14   37   37    1    0     117.411    120.419     -3.008      0.163      0.803
 C8   C9 #10     C10   37   37   37    0     120.992    119.977      1.015      0.015      0.669
 C8   C9 #10     H11   37   37    5    0     120.336    120.571     -0.235      0.001      0.563
 C10  C9 #10     H11   37   37    5    0     118.668    120.571     -1.903      0.045      0.563
 C9   C10 #11    C11   37   37   37    0     119.944    119.977     -0.033      0.000      0.669
 C9   C10 #11    H10   37   37    5    0     120.007    120.571     -0.564      0.004      0.563
 C11  C10 #11    H10   37   37    5    0     120.040    120.571     -0.531      0.003      0.563
 C10  C11 #12    C12   37   37   37    0     121.085    119.977      1.108      0.018      0.669
 C10  C11 #12    H9    37   37    5    0     118.664    120.571     -1.907      0.045      0.563
 C12  C11 #12    H9    37   37    5    0     120.218    120.571     -0.353      0.002      0.563
 C7   C12 #13    C11   37   37   37    0     118.806    119.977     -1.171      0.020      0.669
 C7   C12 #13    C13   37   37    1    0     124.585    120.419      4.166      0.297      0.803
 C11  C12 #13    C13   37   37    1    0     116.543    120.419     -3.876      0.272      0.803
 C12  C13 #14    H131  37    1    5    0     112.075    109.491      2.584      0.090      0.627
 C12  C13 #14    H132  37    1    5    0     110.327    109.491      0.836      0.010      0.627
 C12  C13 #14    H133  37    1    5    0     110.573    109.491      1.082      0.016      0.627
 H131 C13 #14    H132   5    1    5    0     105.703    108.836     -3.133      0.113      0.516
 H131 C13 #14    H133   5    1    5    0     110.110    108.836      1.274      0.018      0.516
 H132 C13 #14    H133   5    1    5    0     107.864    108.836     -0.972      0.011      0.516
 C8   C14 #15    H141  37    1    5    0     111.025    109.491      1.534      0.032      0.627
 C8   C14 #15    H142  37    1    5    0     111.229    109.491      1.738      0.041      0.627
 C8   C14 #15    H143  37    1    5    0     110.445    109.491      0.954      0.012      0.627
 H141 C14 #15    H142   5    1    5    0     106.281    108.836     -2.555      0.075      0.516
 H141 C14 #15    H143   5    1    5    0     110.253    108.836      1.417      0.022      0.516
 H142 C14 #15    H143   5    1    5    0     107.473    108.836     -1.363      0.021      0.516
 S1   C15 #16    H151  15    1    5    0     109.035    109.609     -0.574      0.004      0.576
 S1   C15 #16    H152  15    1    5    0     110.913    109.609      1.304      0.021      0.576
 S1   C15 #16    H153  15    1    5    0     110.895    109.609      1.286      0.021      0.576
 H151 C15 #16    H152   5    1    5    0     108.143    108.836     -0.693      0.005      0.516
 H151 C15 #16    H153   5    1    5    0     108.169    108.836     -0.667      0.005      0.516
 H152 C15 #16    H153   5    1    5    0     109.600    108.836      0.764      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.7605


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   S1 #1      C15   64   15    1    0     101.478      3.412     -0.003     -0.007      0.300
 C15  S1 #1      C3     1   15   64    0     101.478      3.412     -0.001     -0.004      0.300
 N2   N1 #2      C5    65   39   63    0     109.056     -3.031      0.018     -0.068      0.506
 C5   N1 #2      N2    63   39   65    0     109.056     -3.031      0.034     -0.190      0.741
 N2   N1 #2      C7    65   39   37    1     121.570      0.480      0.018      0.006      0.300
 C7   N1 #2      N2    37   39   65    1     121.570      0.480      0.035      0.013      0.300
 C5   N1 #2      C7    63   39   37    1     129.340      4.028      0.034      0.102      0.300
 C7   N1 #2      C5    37   39   63    1     129.340      4.028      0.035      0.106      0.300
 N1   N2 #3      C3    39   65   64    0     102.185      0.635      0.018      0.015      0.528
 C3   N2 #3      N1    64   65   39    0     102.185      0.635     -0.002     -0.002      0.644
 S1   C3 #4      N2    15   64   65    0     122.952      1.903     -0.003     -0.006      0.500
 N2   C3 #4      S1    65   64   15    0     122.952      1.903     -0.002     -0.003      0.300
 S1   C3 #4      N4    15   64   66    0     121.467     -0.359     -0.003      0.001      0.500
 N4   C3 #4      S1    66   64   15    0     121.467     -0.359     -0.006      0.002      0.300
 N2   C3 #4      N4    65   64   66    0     115.554      0.185     -0.002      0.000      0.406
 N4   C3 #4      N2    66   64   65    0     115.554      0.185     -0.006      0.000      0.066
 C3   N4 #5      C5    64   66   63    0     103.426     -0.353     -0.006     -0.001     -0.173
 C5   N4 #5      C3    63   66   64    0     103.426     -0.353     -0.004      0.001      0.213
 N1   C5 #6      N4    39   63   66    0     109.479     -1.386      0.034     -0.051      0.436
 N4   C5 #6      N1    66   63   39    0     109.479     -1.386     -0.004      0.007      0.525
 N1   C5 #6      N6    39   63   40    0     125.213      5.952      0.034      0.151      0.300
 N6   C5 #6      N1    40   63   39    0     125.213      5.952      0.004      0.019      0.300
 N4   C5 #6      N6    66   63   40    0     125.168     -5.758     -0.004      0.017      0.300
 N6   C5 #6      N4    40   63   66    0     125.168     -5.758      0.004     -0.018      0.300
 C5   N6 #7      H61   63   40   28    0     114.696     -1.492      0.004     -0.005      0.300
 H61  N6 #7      C5    28   40   63    0     114.696     -1.492     -0.001      0.000      0.100
 C5   N6 #7      H62   63   40   28    0     118.767      2.579      0.004      0.008      0.300
 H62  N6 #7      C5    28   40   63    0     118.767      2.579     -0.002     -0.001      0.100
 H61  N6 #7      H62   28   40   28    0     112.503      3.343     -0.001     -0.001      0.094
 H62  N6 #7      H61   28   40   28    0     112.503      3.343     -0.002     -0.001      0.094
 N1   C7 #8      C8    39   37   37    2     119.346      4.724      0.035      0.124      0.300
 C8   C7 #8      N1    37   37   39    2     119.346      4.724      0.045      0.161      0.300
 N1   C7 #8      C12   39   37   37    2     120.507      5.885      0.035      0.155      0.300
 C12  C7 #8      N1    37   37   39    2     120.507      5.885      0.044      0.193      0.300
 C8   C7 #8      C12   37   37   37    0     120.146      0.169      0.045     -0.008     -0.411
 C12  C7 #8      C8    37   37   37    0     120.146      0.169      0.044     -0.008     -0.411
 C7   C8 #9      C9    37   37   37    0     118.928     -1.049      0.045      0.049     -0.411
 C9   C8 #9      C7    37   37   37    0     118.928     -1.049      0.031      0.034     -0.411
 C7   C8 #9      C14   37   37    1    0     123.652      3.233      0.045      0.115      0.311
 C14  C8 #9      C7     1   37   37    0     123.652      3.233      0.022      0.087      0.485
 C9   C8 #9      C14   37   37    1    0     117.411     -3.008      0.031     -0.073      0.311
 C14  C8 #9      C9     1   37   37    0     117.411     -3.008      0.022     -0.081      0.485
 C8   C9 #10     C10   37   37   37    0     120.992      1.015      0.031     -0.032     -0.411
 C10  C9 #10     C8    37   37   37    0     120.992      1.015      0.017     -0.018     -0.411
 C8   C9 #10     H11   37   37    5    0     120.336     -0.235      0.031     -0.005      0.250
 H11  C9 #10     C8     5   37   37    0     120.336     -0.235      0.005     -0.001      0.279
 C10  C9 #10     H11   37   37    5    0     118.668     -1.903      0.017     -0.020      0.250
 H11  C9 #10     C10    5   37   37    0     118.668     -1.903      0.005     -0.006      0.279
 C9   C10 #11    C11   37   37   37    0     119.944     -0.033      0.017      0.001     -0.411
 C11  C10 #11    C9    37   37   37    0     119.944     -0.033      0.017      0.001     -0.411
 C9   C10 #11    H10   37   37    5    0     120.007     -0.564      0.017     -0.006      0.250
 H10  C10 #11    C9     5   37   37    0     120.007     -0.564      0.003     -0.001      0.279
 C11  C10 #11    H10   37   37    5    0     120.040     -0.531      0.017     -0.006      0.250
 H10  C10 #11    C11    5   37   37    0     120.040     -0.531      0.003     -0.001      0.279
 C10  C11 #12    C12   37   37   37    0     121.085      1.108      0.017     -0.019     -0.411
 C12  C11 #12    C10   37   37   37    0     121.085      1.108      0.032     -0.037     -0.411
 C10  C11 #12    H9    37   37    5    0     118.664     -1.907      0.017     -0.020      0.250
 H9   C11 #12    C10    5   37   37    0     118.664     -1.907      0.005     -0.007      0.279
 C12  C11 #12    H9    37   37    5    0     120.218     -0.353      0.032     -0.007      0.250
 H9   C11 #12    C12    5   37   37    0     120.218     -0.353      0.005     -0.001      0.279
 C7   C12 #13    C11   37   37   37    0     118.806     -1.171      0.044      0.053     -0.411
 C11  C12 #13    C7    37   37   37    0     118.806     -1.171      0.032      0.039     -0.411
 C7   C12 #13    C13   37   37    1    0     124.585      4.166      0.044      0.142      0.311
 C13  C12 #13    C7     1   37   37    0     124.585      4.166      0.022      0.111      0.485
 C11  C12 #13    C13   37   37    1    0     116.543     -3.876      0.032     -0.097      0.311
 C13  C12 #13    C11    1   37   37    0     116.543     -3.876      0.022     -0.104      0.485
 C12  C13 #14    H131  37    1    5    0     112.075      2.584      0.022      0.041      0.287
 H131 C13 #14    C12    5    1   37    0     112.075      2.584      0.001      0.000      0.074
 C12  C13 #14    H132  37    1    5    0     110.327      0.836      0.022      0.013      0.287
 H132 C13 #14    C12    5    1   37    0     110.327      0.836      0.004      0.001      0.074
 C12  C13 #14    H133  37    1    5    0     110.573      1.082      0.022      0.017      0.287
 H133 C13 #14    C12    5    1   37    0     110.573      1.082      0.000      0.000      0.074
 H131 C13 #14    H132   5    1    5    0     105.703     -3.133      0.001     -0.001      0.115
 H132 C13 #14    H131   5    1    5    0     105.703     -3.133      0.004     -0.003      0.115
 H131 C13 #14    H133   5    1    5    0     110.110      1.274      0.001      0.000      0.115
 H133 C13 #14    H131   5    1    5    0     110.110      1.274      0.000      0.000      0.115
 H132 C13 #14    H133   5    1    5    0     107.864     -0.972      0.004     -0.001      0.115
 H133 C13 #14    H132   5    1    5    0     107.864     -0.972      0.000      0.000      0.115
 C8   C14 #15    H141  37    1    5    0     111.025      1.534      0.022      0.024      0.287
 H141 C14 #15    C8     5    1   37    0     111.025      1.534      0.002      0.000      0.074
 C8   C14 #15    H142  37    1    5    0     111.229      1.738      0.022      0.028      0.287
 H142 C14 #15    C8     5    1   37    0     111.229      1.738      0.003      0.001      0.074
 C8   C14 #15    H143  37    1    5    0     110.445      0.954      0.022      0.015      0.287
 H143 C14 #15    C8     5    1   37    0     110.445      0.954      0.001      0.000      0.074
 H141 C14 #15    H142   5    1    5    0     106.281     -2.555      0.002     -0.001      0.115
 H142 C14 #15    H141   5    1    5    0     106.281     -2.555      0.003     -0.002      0.115
 H141 C14 #15    H143   5    1    5    0     110.253      1.417      0.002      0.001      0.115
 H143 C14 #15    H141   5    1    5    0     110.253      1.417      0.001      0.000      0.115
 H142 C14 #15    H143   5    1    5    0     107.473     -1.363      0.003     -0.001      0.115
 H143 C14 #15    H142   5    1    5    0     107.473     -1.363      0.001      0.000      0.115
 S1   C15 #16    H151  15    1    5    0     109.035     -0.574     -0.001      0.001      0.255
 H151 C15 #16    S1     5    1   15    0     109.035     -0.574      0.001      0.000      0.018
 S1   C15 #16    H152  15    1    5    0     110.913      1.304     -0.001     -0.001      0.255
 H152 C15 #16    S1     5    1   15    0     110.913      1.304      0.001      0.000      0.018
 S1   C15 #16    H153  15    1    5    0     110.895      1.286     -0.001     -0.001      0.255
 H153 C15 #16    S1     5    1   15    0     110.895      1.286      0.001      0.000      0.018
 H151 C15 #16    H152   5    1    5    0     108.143     -0.693      0.001      0.000      0.115
 H152 C15 #16    H151   5    1    5    0     108.143     -0.693      0.001      0.000      0.115
 H151 C15 #16    H153   5    1    5    0     108.169     -0.667      0.001      0.000      0.115
 H153 C15 #16    H151   5    1    5    0     108.169     -0.667      0.001      0.000      0.115
 H152 C15 #16    H153   5    1    5    0     109.600      0.764      0.001      0.000      0.115
 H153 C15 #16    H152   5    1    5    0     109.600      0.764      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9266


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C5   C7 #8         65 39 63 37        -1.641       0.001      0.020
 N2   N1   C7   C5 #6         65 39 37 63         1.821       0.001      0.020
 C5   N1   C7   N2 #3         63 39 37 65        -2.006       0.002      0.020
 S1   C3   N2   N4 #5         15 64 65 66         1.683       0.002      0.040
 S1   C3   N4   N2 #3         15 64 66 65        -1.656       0.002      0.040
 N2   C3   N4   S1 #1         65 64 66 15         1.565       0.002      0.040
 N1   C5   N4   N6 #7         39 63 66 40        -3.369       0.012      0.050
 N1   C5   N6   N4 #5         39 63 40 66         3.888       0.017      0.050
 N4   C5   N6   N1 #2         66 63 40 39        -3.886       0.017      0.050
 C5   N6   H61  H62 #30       63 40 28 28       -36.601      -0.206     -0.007
 C5   N6   H62  H61 #29       63 40 28 28        38.168      -0.224     -0.007
 H61  N6   H62  C5 #6         28 40 28 63       -35.899      -0.198     -0.007
 N1   C7   C8   C12 #13       39 37 37 37        -0.457       0.000      0.035
 N1   C7   C12  C8 #9         39 37 37 37         0.463       0.000      0.035
 C8   C7   C12  N1 #2         37 37 37 39        -0.461       0.000      0.035
 C7   C8   C9   C14 #15       37 37 37  1        -0.955       0.001      0.040
 C7   C8   C14  C9 #10        37 37  1 37         1.004       0.001      0.040
 C9   C8   C14  C7 #8         37 37  1 37        -0.942       0.001      0.040
 C8   C9   C10  H11 #19       37 37 37  5        -0.678       0.000      0.015
 C8   C9   H11  C10 #11       37 37  5 37         0.673       0.000      0.015
 C10  C9   H11  C8 #9         37 37  5 37        -0.662       0.000      0.015
 C9   C10  C11  H10 #18       37 37 37  5         0.927       0.000      0.015
 C9   C10  H10  C11 #12       37 37  5 37        -0.928       0.000      0.015
 C11  C10  H10  C9 #10        37 37  5 37         0.928       0.000      0.015
 C10  C11  C12  H9 #17        37 37 37  5         1.828       0.001      0.015
 C10  C11  H9   C12 #13       37 37  5 37        -1.784       0.001      0.015
 C12  C11  H9   C10 #11       37 37  5 37         1.811       0.001      0.015
 C7   C12  C11  C13 #14       37 37 37  1        -2.531       0.006      0.040
 C7   C12  C13  C11 #12       37 37  1 37         2.694       0.006      0.040
 C11  C12  C13  C7 #8         37 37  1 37        -2.479       0.005      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5451


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C3 #4      N2 #3      N1       15  64  65  39     0     178.071     0.008   0.000   7.000   0.000
 S1   C3 #4      N4 #5      C5       15  64  66  63     0     178.788     0.003   0.000   7.000   0.000
 N1   N2 #3      C3 #4      N4       39  65  64  66     0      -3.795     0.031   0.000   7.000   0.000
 N1   C5 #6      N4 #5      C3       39  63  66  64     0       2.856     0.017   0.000   7.000   0.000
 N1   C5 #6      N6 #7      H61      39  63  40  28     0    -162.087     0.341   0.000   3.600   0.000
 N1   C5 #6      N6 #7      H62      39  63  40  28     0     -24.945     0.640   0.000   3.600   0.000
 N1   C7 #8      C8 #9      C9       39  37  37  37     0    -178.693     0.004   0.000   7.000   0.000
 N1   C7 #8      C8 #9      C14      39  37  37   1     0       0.160     0.000   0.000   7.000   0.000
 N1   C7 #8      C12 #13    C11      39  37  37  37     0     176.906     0.020   0.000   7.000   0.000
 N1   C7 #8      C12 #13    C13      39  37  37   1     0      -6.168     0.081   0.000   7.000   0.000
 N2   N1 #2      C5 #6      N4       65  39  63  66     0      -5.411     0.036   0.000   4.000   0.000
 N2   N1 #2      C5 #6      N6       65  39  63  40     0     170.465     0.110   0.000   4.000   0.000
 N2   N1 #2      C7 #8      C8       65  39  37  37     1     -45.625     3.065   0.000   6.000   0.000
 N2   N1 #2      C7 #8      C12      65  39  37  37     1     133.844     3.121   0.000   6.000   0.000
 N2   C3 #4      S1 #1      C15      65  64  15   1     0      -5.103     0.011   0.000   1.423   0.000
 N2   C3 #4      N4 #5      C5       65  64  66  63     0       0.623     0.001   0.000   7.000   0.000
 C3   S1 #1      C15 #16    H151     64  15   1   5     0    -179.057     0.000   0.000   0.000   0.400
 C3   S1 #1      C15 #16    H152     64  15   1   5     0      61.966     0.001   0.000   0.000   0.400
 C3   S1 #1      C15 #16    H153     64  15   1   5     0     -60.058     0.000   0.000   0.000   0.400
 C3   N2 #3      N1 #2      C5       64  65  39  63     0       5.302     0.034   0.000   4.000   0.000
 C3   N2 #3      N1 #2      C7       64  65  39  37     0    -176.624     0.014   0.000   4.000   0.000
 C3   N4 #5      C5 #6      N6       64  66  63  40     0    -173.021     0.103   0.000   7.000   0.000
 N4   C3 #4      S1 #1      C15      66  64  15   1     0     176.870     0.004   0.000   1.423   0.000
 N4   C5 #6      N1 #2      C7       66  63  39  37     0     176.712     0.013   0.000   4.000   0.000
 N4   C5 #6      N6 #7      H61      66  63  40  28     0      13.155     0.186   0.000   3.600   0.000
 N4   C5 #6      N6 #7      H62      66  63  40  28     0     150.297     0.884   0.000   3.600   0.000
 C5   N1 #2      C7 #8      C8       63  39  37  37     1     132.020     3.311   0.000   6.000   0.000
 C5   N1 #2      C7 #8      C12      63  39  37  37     1     -48.510     3.367   0.000   6.000   0.000
 N6   C5 #6      N1 #2      C7       40  63  39  37     0      -7.413     0.067   0.000   4.000   0.000
 C7   C8 #9      C9 #10     C10      37  37  37  37     0       0.840     0.002   0.000   7.000   0.000
 C7   C8 #9      C9 #10     H11      37  37  37   5     0    -179.945     0.000   0.000   7.000   0.000
 C7   C8 #9      C14 #15    H141     37  37   1   5     0     -46.386    -0.173   0.000  -0.420   0.391
 C7   C8 #9      C14 #15    H142     37  37   1   5     0    -164.519     0.031   0.000  -0.420   0.391
 C7   C8 #9      C14 #15    H143     37  37   1   5     0      76.234    -0.330   0.000  -0.420   0.391
 C7   C12 #13    C11 #12    C10      37  37  37  37     0       2.829     0.017   0.000   7.000   0.000
 C7   C12 #13    C11 #12    H9       37  37  37   5     0    -179.287     0.001   0.000   7.000   0.000
 C7   C12 #13    C13 #14    H131     37  37   1   5     0     -27.094     0.138   0.000  -0.420   0.391
 C7   C12 #13    C13 #14    H132     37  37   1   5     0    -144.590     0.109   0.000  -0.420   0.391
 C7   C12 #13    C13 #14    H133     37  37   1   5     0      96.172    -0.158   0.000  -0.420   0.391
 C8   C7 #8      C12 #13    C11      37  37  37  37     0      -3.629     0.028   0.000   7.000   0.000
 C8   C7 #8      C12 #13    C13      37  37  37   1     0     173.297     0.095   0.000   7.000   0.000
 C8   C9 #10     C10 #11    C11      37  37  37  37     0      -1.673     0.006   0.000   7.000   0.000
 C8   C9 #10     C10 #11    H10      37  37  37   5     0     179.398     0.001   0.000   7.000   0.000
 C9   C8 #9      C7 #8      C12      37  37  37  37     0       1.836     0.007   0.000   7.000   0.000
 C9   C8 #9      C14 #15    H141     37  37   1   5     0     132.483     0.122   0.000  -0.420   0.391
 C9   C8 #9      C14 #15    H142     37  37   1   5     0      14.350     0.313   0.000  -0.420   0.391
 C9   C8 #9      C14 #15    H143     37  37   1   5     0    -104.897    -0.059   0.000  -0.420   0.391
 C9   C10 #11    C11 #12    C12      37  37  37  37     0      -0.200     0.000   0.000   7.000   0.000
 C9   C10 #11    C11 #12    H9       37  37  37   5     0    -178.117     0.008   0.000   7.000   0.000
 C10  C9 #10     C8 #9      C14      37  37  37   1     0    -178.084     0.008   0.000   7.000   0.000
 C10  C11 #12    C12 #13    C13      37  37  37   1     0    -174.342     0.068   0.000   7.000   0.000
 C11  C10 #11    C9 #10     H11      37  37  37   5     0     179.099     0.002   0.000   7.000   0.000
 C11  C12 #13    C13 #14    H131     37  37   1   5     0     149.895     0.091   0.000  -0.420   0.391
 C11  C12 #13    C13 #14    H132     37  37   1   5     0      32.399     0.050   0.000  -0.420   0.391
 C11  C12 #13    C13 #14    H133     37  37   1   5     0     -86.839    -0.255   0.000  -0.420   0.391
 C12  C7 #8      C8 #9      C14      37  37  37   1     0    -179.311     0.001   0.000   7.000   0.000
 C12  C11 #12    C10 #11    H10      37  37  37   5     0     178.729     0.003   0.000   7.000   0.000
 C13  C12 #13    C11 #12    H9        1  37  37   5     0       3.542     0.027   0.000   7.000   0.000
 C14  C8 #9      C9 #10     H11       1  37  37   5     0       1.130     0.003   0.000   7.000   0.000
 H9   C11 #12    C10 #11    H10       5  37  37   5     0       0.812     0.001   0.000   7.000   0.000
 H10  C10 #11    C9 #10     H11       5  37  37   5     0       0.170     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.6311


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.813    26.265    58.481   -32.215    -7.265    14.812

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #2      S1 #1       3.791   -0.043    0.474   -0.517  -10.950  4.198  0.133 
 C5 #6      S1 #1       3.777    0.030    0.639   -0.609   -5.016  4.286  0.134 
 N6 #7      S1 #1       5.030   -0.064    0.011   -0.075   16.469  4.162  0.130 
 N6 #7      N2 #3       3.539   -0.032    0.235   -0.267   43.358  3.890  0.072 
 N6 #7      C3 #4       3.416    0.136    0.550   -0.414  -36.267  4.055  0.068 
 C7 #8      S1 #1       5.090   -0.072    0.014   -0.086    0.423  4.286  0.134 
 C7 #8      C3 #4       3.464    0.218    0.687   -0.469   -0.931  4.193  0.068 
 C7 #8      N4 #5       3.596   -0.027    0.207   -0.234    0.888  3.955  0.063 
 C7 #8      N6 #7       3.083    0.882    1.684   -0.802    1.616  4.055  0.068 
 C8 #9      N2 #3       2.978    1.381    2.381   -1.000    8.342  4.055  0.068 
 C8 #9      C3 #4       4.198   -0.068    0.067   -0.135   -6.405  4.193  0.068 
 C8 #9      C5 #6       3.677    0.026    0.345   -0.319   -2.594  4.193  0.068 
 C8 #9      N6 #7       4.233   -0.063    0.039   -0.103    9.836  4.055  0.068 
 C9 #10     N1 #2       3.731   -0.032    0.221   -0.253   -5.855  4.095  0.069 
 C9 #10     N2 #3       4.339   -0.059    0.028   -0.087    8.021  4.055  0.068 
 C10 #11    N1 #2       4.231   -0.066    0.045   -0.111   -6.895  4.095  0.069 
 C10 #11    C7 #8       2.808    3.779    5.576   -1.797    0.301  4.193  0.068 
 C11 #12    N1 #2       3.738   -0.034    0.216   -0.250   -5.844  4.095  0.069 
 C11 #12    C5 #6       4.518   -0.057    0.026   -0.083   -2.950  4.193  0.068 
 C11 #12    N6 #7       4.472   -0.052    0.019   -0.071    9.738  4.055  0.068 
 C11 #12    C8 #9       2.809    3.771    5.565   -1.794    1.875  4.193  0.068 
 C12 #13    N2 #3       3.595    0.005    0.303   -0.298    6.931  4.055  0.068 
 C12 #13    C3 #4       4.467   -0.060    0.030   -0.089   -6.023  4.193  0.068 
 C12 #13    N4 #5       4.344   -0.049    0.019   -0.068    6.130  3.955  0.063 
 C12 #13    C5 #6       3.175    0.928    1.749   -0.821   -2.997  4.193  0.068 
 C12 #13    N6 #7       3.277    0.337    0.879   -0.541   12.661  4.055  0.068 
 C12 #13    C9 #10      2.811    3.741    5.526   -1.785    1.874  4.193  0.068 
 C13 #14    N1 #2       2.999    0.961    1.808   -0.848    6.947  3.961  0.070 
 C13 #14    N2 #3       4.111   -0.064    0.037   -0.101   -8.094  3.914  0.070 
 C13 #14    C3 #4       4.631   -0.045    0.013   -0.057    5.813  4.075  0.067 
 C13 #14    N4 #5       4.236   -0.049    0.016   -0.065   -6.285  3.795  0.067 
 C13 #14    C5 #6       3.185    0.579    1.237   -0.658    3.985  4.075  0.067 
 C13 #14    N6 #7       3.078    0.552    1.216   -0.664  -13.468  3.914  0.070 
 C13 #14    C8 #9       3.872   -0.059    0.127   -0.186   -1.308  4.075  0.067 
 C13 #14    C9 #10      4.312   -0.060    0.032   -0.092   -1.638  4.075  0.067 
 C13 #14    C10 #11     3.777   -0.046    0.173   -0.218   -1.401  4.075  0.067 
 C14 #15    N1 #2       2.952    1.180    2.117   -0.937    7.054  3.961  0.070 
 C14 #15    N2 #3       2.901    1.268    2.238   -0.971  -11.413  3.914  0.070 
 C14 #15    C3 #4       4.054   -0.067    0.071   -0.138    6.631  4.075  0.067 
 C14 #15    C5 #6       4.117   -0.066    0.058   -0.124    3.093  4.075  0.067 
 C14 #15    C10 #11     3.786   -0.047    0.168   -0.215   -1.398  4.075  0.067 
 C14 #15    C11 #12     4.315   -0.060    0.032   -0.091   -1.638  4.075  0.067 
 C14 #15    C12 #13     3.868   -0.058    0.129   -0.187   -1.309  4.075  0.067 
 C15 #16    N1 #2       4.249   -0.060    0.028   -0.088   10.529  3.961  0.070 
 C15 #16    N2 #3       2.904    1.249    2.212   -0.963  -13.704  3.914  0.070 
 C15 #16    N4 #5       4.063   -0.058    0.028   -0.086   -7.874  3.795  0.067 
 H9 #17     C7 #8       3.423   -0.008    0.088   -0.096   -0.247  3.793  0.025 
 H9 #17     C8 #9       3.898   -0.024    0.017   -0.041   -1.811  3.793  0.025 
 H9 #17     C9 #10      3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H9 #17     C13 #14     2.660    0.527    0.924   -0.397    1.978  3.599  0.028 
 H10 #18    C7 #8       3.895   -0.024    0.017   -0.041   -0.290  3.793  0.025 
 H10 #18    C8 #9       3.416   -0.007    0.091   -0.097   -1.547  3.793  0.025 
 H10 #18    C12 #13     3.418   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H10 #18    H9 #17      2.458    0.067    0.214   -0.148    2.235  2.970  0.022 
 H11 #19    C7 #8       3.426   -0.008    0.088   -0.095   -0.247  3.793  0.025 
 H11 #19    C11 #12     3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H11 #19    C12 #13     3.899   -0.024    0.017   -0.041   -1.810  3.793  0.025 
 H11 #19    C14 #15     2.679    0.482    0.861   -0.379    1.964  3.599  0.028 
 H11 #19    H10 #18     2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H131 #20   N1 #2       2.701    0.495    0.882   -0.386    0.000  3.633  0.028 
 H131 #20   N2 #3       3.590   -0.030    0.027   -0.057    0.000  3.563  0.030 
 H131 #20   C3 #4       3.922   -0.024    0.016   -0.039    0.000  3.793  0.025 
 H131 #20   N4 #5       3.572   -0.030    0.016   -0.046    0.000  3.368  0.034 
 H131 #20   C5 #6       2.777    0.519    0.888   -0.369    0.000  3.793  0.025 
 H131 #20   N6 #7       2.989    0.066    0.253   -0.186    0.000  3.563  0.030 
 H131 #20   C7 #8       2.775    0.523    0.894   -0.371    0.000  3.793  0.025 
 H131 #20   C11 #12     3.362    0.002    0.110   -0.108    0.000  3.793  0.025 
 H132 #21   C7 #8       3.410   -0.006    0.093   -0.098    0.000  3.793  0.025 
 H132 #21   C10 #11     3.955   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H132 #21   C11 #12     2.606    1.059    1.612   -0.554    0.000  3.793  0.025 
 H132 #21   H9 #17      2.399    0.108    0.281   -0.173    0.000  2.970  0.022 
 H133 #22   N1 #2       3.432   -0.024    0.058   -0.082    0.000  3.633  0.028 
 H133 #22   C5 #6       3.228    0.037    0.178   -0.140    0.000  3.793  0.025 
 H133 #22   N6 #7       2.661    0.489    0.882   -0.393    0.000  3.563  0.030 
 H133 #22   C7 #8       3.153    0.069    0.232   -0.163    0.000  3.793  0.025 
 H133 #22   C11 #12     2.973    0.204    0.442   -0.238    0.000  3.793  0.025 
 H133 #22   H9 #17      3.015   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H141 #23   N1 #2       2.784    0.330    0.648   -0.318    0.000  3.633  0.028 
 H141 #23   N2 #3       2.734    0.340    0.671   -0.331    0.000  3.563  0.030 
 H141 #23   C3 #4       3.619   -0.022    0.045   -0.067    0.000  3.793  0.025 
 H141 #23   C5 #6       3.663   -0.023    0.038   -0.062    0.000  3.793  0.025 
 H141 #23   C7 #8       2.828    0.414    0.743   -0.329    0.000  3.793  0.025 
 H141 #23   C9 #10      3.288    0.018    0.143   -0.125    0.000  3.793  0.025 
 H142 #24   C7 #8       3.465   -0.012    0.076   -0.089    0.000  3.793  0.025 
 H142 #24   C9 #10      2.577    1.187    1.781   -0.594    0.000  3.793  0.025 
 H142 #24   C10 #11     3.960   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H142 #24   H11 #19     2.312    0.199    0.418   -0.219    0.000  2.970  0.022 
 H143 #25   N1 #2       3.160    0.018    0.159   -0.141    0.000  3.633  0.028 
 H143 #25   N2 #3       2.668    0.474    0.861   -0.387    0.000  3.563  0.030 
 H143 #25   C3 #4       3.853   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H143 #25   C7 #8       3.006    0.171    0.393   -0.222    0.000  3.793  0.025 
 H143 #25   C9 #10      3.115    0.090    0.266   -0.177    0.000  3.793  0.025 
 H151 #26   C3 #4       3.716   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H152 #27   N2 #3       2.803    0.233    0.515   -0.282    0.000  3.563  0.030 
 H152 #27   C3 #4       2.963    0.215    0.458   -0.244    0.000  3.793  0.025 
 H153 #28   N2 #3       2.838    0.191    0.451   -0.260    0.000  3.563  0.030 
 H153 #28   C3 #4       2.946    0.235    0.488   -0.253    0.000  3.793  0.025 
 H61 #29    N1 #2       3.292   -0.034    0.035   -0.069   17.665  3.299  0.034 
 H61 #29    N4 #5       2.545   -0.018    0.014   -0.032  -21.698  2.494  0.018 
 H62 #30    N1 #2       2.694    0.138    0.391   -0.253   21.511  3.299  0.034 
 H62 #30    C7 #8       2.887    0.052    0.234   -0.182   -1.040  3.403  0.031 
 H62 #30    C12 #13     2.976    0.014    0.164   -0.150   -6.299  3.403  0.031 
 H62 #30    C13 #14     3.066   -0.026    0.076   -0.102    6.117  3.276  0.033 
 H62 #30    H133 #22    2.552   -0.011    0.065   -0.076    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FORTAH
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    C2 #3        41    C1 #4         1
 N1 #5         8    C3 #6         1    C4 #7         1    N2 #8         8
 C5 #9         1    C6 #10        1    H31 #11       5    H32 #12       5
 H33 #13       5    H41 #14       5    H42 #15       5    H43 #16       5
 H51 #17       5    H52 #18       5    H53 #19       5    H61 #20       5
 H62 #21       5    H63 #22       5    H2 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   C2 #3       CS2M   C1 #4       CR  
 N1 #5       NR     C3 #6       CR     C4 #7       CR     N2 #8       NR  
 C5 #9       CR     C6 #10      CR     H31 #11     HC     H32 #12     HC  
 H33 #13     HC     H41 #14     HC     H42 #15     HC     H43 #16     HC  
 H51 #17     HC     H52 #18     HC     H53 #19     HC     H61 #20     HC  
 H62 #21     HC     H63 #22     HC     H2 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    C2 #3      0.606    C1 #4      0.434
 N1 #5     -0.810    C3 #6      0.270    C4 #7      0.270    N2 #8     -0.810
 C5 #9      0.270    C6 #10     0.270    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    H41 #14    0.000    H42 #15    0.000    H43 #16    0.000
 H51 #17    0.000    H52 #18    0.000    H53 #19    0.000    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    C2 #3      0.000    C1 #4      0.000
 N1 #5      0.000    C3 #6      0.000    C4 #7      0.000    N2 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    H41 #14    0.000    H42 #15    0.000    H43 #16    0.000
 H51 #17    0.000    H52 #18    0.000    H53 #19    0.000    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     87.87463
 
 Bond Stretching          5.51766
 Angle Bending           11.54610
 Out-of-Plane Bending     0.02962
 Stretch-Bend             3.19392
 Bond Torsion
     Rotatable Bonds      1.44396
     Ring Bonds           0.00000
     Total Torsion        1.44396
 Nonbonded
     vdW Repulsion       54.93635
     vdW Attraction     -30.22229
     Net vdW             24.71406
 Electrostatic           41.42931
 
     RMS gradient =  2.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #3         72   41     0      1.712    1.678    0.034     0.361     4.519
 S2 #2      C2 #3         72   41     0      1.721    1.678    0.043     0.563     4.519
 C2 #3      C1 #4         41    1     0      1.626    1.510    0.116     2.974     3.830
 C1 #4      N1 #5          1    8     0      1.492    1.451    0.041     0.568     5.084
 C1 #4      N2 #8          1    8     0      1.498    1.451    0.047     0.748     5.084
 C1 #4      H2 #23         1    5     0      1.101    1.093    0.008     0.020     4.766
 N1 #5      C3 #6          8    1     0      1.460    1.451    0.009     0.029     5.084
 N1 #5      C4 #7          8    1     0      1.459    1.451    0.008     0.020     5.084
 C3 #6      H31 #11        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #6      H32 #12        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #6      H33 #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      H41 #14        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #7      H42 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      H43 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 N2 #8      C5 #9          8    1     0      1.469    1.451    0.018     0.115     5.084
 N2 #8      C6 #10         8    1     0      1.467    1.451    0.016     0.088     5.084
 C5 #9      H51 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #9      H52 #18        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #9      H53 #19        1    5     0      1.097    1.093    0.004     0.004     4.766
 C6 #10     H61 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #10     H62 #21        1    5     0      1.097    1.093    0.004     0.004     4.766
 C6 #10     H63 #22        1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     5.5177


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C2 #3      S2    72   41   72    0     122.558    130.128     -7.570      1.206      0.912
 S1   C2 #3      C1    72   41    1    0     122.164    114.936      7.228      1.114      1.024
 S2   C2 #3      C1    72   41    1    0     115.252    114.936      0.316      0.002      1.024
 C2   C1 #4      N1    41    1    8    0     113.358    103.868      9.490      2.275      1.234
 C2   C1 #4      N2    41    1    8    0     112.600    103.868      8.732      1.937      1.234
 C2   C1 #4      H2    41    1    5    0     107.697    108.904     -1.207      0.017      0.525
 N1   C1 #4      N2     8    1    8    0     111.350    110.856      0.494      0.006      1.203
 N1   C1 #4      H2     8    1    5    0     105.607    110.297     -4.690      0.325      0.653
 N2   C1 #4      H2     8    1    5    0     105.599    110.297     -4.698      0.326      0.653
 C1   N1 #5      C3     1    8    1    0     112.137    107.018      5.119      0.604      1.090
 C1   N1 #5      C4     1    8    1    0     115.535    107.018      8.517      1.630      1.090
 C3   N1 #5      C4     1    8    1    0     110.574    107.018      3.556      0.295      1.090
 N1   C3 #6      H31    8    1    5    0     111.094    110.297      0.797      0.009      0.653
 N1   C3 #6      H32    8    1    5    0     110.069    110.297     -0.228      0.001      0.653
 N1   C3 #6      H33    8    1    5    0     112.893    110.297      2.596      0.095      0.653
 H31  C3 #6      H32    5    1    5    0     106.131    108.836     -2.705      0.084      0.516
 H31  C3 #6      H33    5    1    5    0     108.788    108.836     -0.048      0.000      0.516
 H32  C3 #6      H33    5    1    5    0     107.583    108.836     -1.253      0.018      0.516
 N1   C4 #7      H41    8    1    5    0     109.126    110.297     -1.171      0.020      0.653
 N1   C4 #7      H42    8    1    5    0     112.557    110.297      2.260      0.072      0.653
 N1   C4 #7      H43    8    1    5    0     113.286    110.297      2.989      0.125      0.653
 H41  C4 #7      H42    5    1    5    0     105.702    108.836     -3.134      0.114      0.516
 H41  C4 #7      H43    5    1    5    0     106.580    108.836     -2.256      0.058      0.516
 H42  C4 #7      H43    5    1    5    0     109.142    108.836      0.306      0.001      0.516
 C1   N2 #8      C5     1    8    1    0     110.665    107.018      3.647      0.310      1.090
 C1   N2 #8      C6     1    8    1    0     110.965    107.018      3.947      0.362      1.090
 C5   N2 #8      C6     1    8    1    0     108.294    107.018      1.276      0.039      1.090
 N2   C5 #9      H51    8    1    5    0     112.430    110.297      2.133      0.064      0.653
 N2   C5 #9      H52    8    1    5    0     112.148    110.297      1.851      0.048      0.653
 N2   C5 #9      H53    8    1    5    0     110.256    110.297     -0.041      0.000      0.653
 H51  C5 #9      H52    5    1    5    0     108.403    108.836     -0.433      0.002      0.516
 H51  C5 #9      H53    5    1    5    0     105.383    108.836     -3.453      0.138      0.516
 H52  C5 #9      H53    5    1    5    0     107.902    108.836     -0.934      0.010      0.516
 N2   C6 #10     H61    8    1    5    0     111.927    110.297      1.630      0.038      0.653
 N2   C6 #10     H62    8    1    5    0     110.404    110.297      0.107      0.000      0.653
 N2   C6 #10     H63    8    1    5    0     112.296    110.297      1.999      0.056      0.653
 H61  C6 #10     H62    5    1    5    0     105.420    108.836     -3.416      0.135      0.516
 H61  C6 #10     H63    5    1    5    0     108.512    108.836     -0.324      0.001      0.516
 H62  C6 #10     H63    5    1    5    0     107.974    108.836     -0.862      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.5461


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C2 #3      S2    72   41   72    0     122.558     -7.570      0.034     -0.328      0.500
 S2   C2 #3      S1    72   41   72    0     122.558     -7.570      0.043     -0.413      0.500
 S1   C2 #3      C1    72   41    1    0     122.164      7.228      0.034      0.313      0.500
 C1   C2 #3      S1     1   41   72    0     122.164      7.228      0.116      0.633      0.300
 S2   C2 #3      C1    72   41    1    0     115.252      0.316      0.043      0.017      0.500
 C1   C2 #3      S2     1   41   72    0     115.252      0.316      0.116      0.028      0.300
 C2   C1 #4      N1    41    1    8    0     113.358      9.490      0.116      0.831      0.300
 N1   C1 #4      C2     8    1   41    0     113.358      9.490      0.041      0.294      0.300
 C2   C1 #4      N2    41    1    8    0     112.600      8.732      0.116      0.765      0.300
 N2   C1 #4      C2     8    1   41    0     112.600      8.732      0.047      0.312      0.300
 C2   C1 #4      H2    41    1    5    0     107.697     -1.207      0.116     -0.042      0.118
 H2   C1 #4      C2     5    1   41    0     107.697     -1.207      0.008     -0.002      0.093
 N1   C1 #4      N2     8    1    8    0     111.350      0.494      0.041      0.015      0.300
 N2   C1 #4      N1     8    1    8    0     111.350      0.494      0.047      0.018      0.300
 N1   C1 #4      H2     8    1    5    0     105.607     -4.690      0.041     -0.173      0.358
 H2   C1 #4      N1     5    1    8    0     105.607     -4.690      0.008     -0.002      0.027
 N2   C1 #4      H2     8    1    5    0     105.599     -4.698      0.047     -0.200      0.358
 H2   C1 #4      N2     5    1    8    0     105.599     -4.698      0.008     -0.002      0.027
 C1   N1 #5      C3     1    8    1    0     112.137      5.119      0.041      0.165      0.312
 C3   N1 #5      C1     1    8    1    0     112.137      5.119      0.009      0.036      0.312
 C1   N1 #5      C4     1    8    1    0     115.535      8.517      0.041      0.274      0.312
 C4   N1 #5      C1     1    8    1    0     115.535      8.517      0.008      0.050      0.312
 C3   N1 #5      C4     1    8    1    0     110.574      3.556      0.009      0.025      0.312
 C4   N1 #5      C3     1    8    1    0     110.574      3.556      0.008      0.021      0.312
 N1   C3 #6      H31    8    1    5    0     111.094      0.797      0.009      0.006      0.358
 H31  C3 #6      N1     5    1    8    0     111.094      0.797      0.003      0.000      0.027
 N1   C3 #6      H32    8    1    5    0     110.069     -0.228      0.009     -0.002      0.358
 H32  C3 #6      N1     5    1    8    0     110.069     -0.228      0.003      0.000      0.027
 N1   C3 #6      H33    8    1    5    0     112.893      2.596      0.009      0.021      0.358
 H33  C3 #6      N1     5    1    8    0     112.893      2.596      0.002      0.000      0.027
 H31  C3 #6      H32    5    1    5    0     106.131     -2.705      0.003     -0.002      0.115
 H32  C3 #6      H31    5    1    5    0     106.131     -2.705      0.003     -0.003      0.115
 H31  C3 #6      H33    5    1    5    0     108.788     -0.048      0.003      0.000      0.115
 H33  C3 #6      H31    5    1    5    0     108.788     -0.048      0.002      0.000      0.115
 H32  C3 #6      H33    5    1    5    0     107.583     -1.253      0.003     -0.001      0.115
 H33  C3 #6      H32    5    1    5    0     107.583     -1.253      0.002     -0.001      0.115
 N1   C4 #7      H41    8    1    5    0     109.126     -1.171      0.008     -0.008      0.358
 H41  C4 #7      N1     5    1    8    0     109.126     -1.171      0.004      0.000      0.027
 N1   C4 #7      H42    8    1    5    0     112.557      2.260      0.008      0.015      0.358
 H42  C4 #7      N1     5    1    8    0     112.557      2.260      0.002      0.000      0.027
 N1   C4 #7      H43    8    1    5    0     113.286      2.989      0.008      0.020      0.358
 H43  C4 #7      N1     5    1    8    0     113.286      2.989      0.001      0.000      0.027
 H41  C4 #7      H42    5    1    5    0     105.702     -3.134      0.004     -0.003      0.115
 H42  C4 #7      H41    5    1    5    0     105.702     -3.134      0.002     -0.001      0.115
 H41  C4 #7      H43    5    1    5    0     106.580     -2.256      0.004     -0.002      0.115
 H43  C4 #7      H41    5    1    5    0     106.580     -2.256      0.001      0.000      0.115
 H42  C4 #7      H43    5    1    5    0     109.142      0.306      0.002      0.000      0.115
 H43  C4 #7      H42    5    1    5    0     109.142      0.306      0.001      0.000      0.115
 C1   N2 #8      C5     1    8    1    0     110.665      3.647      0.047      0.135      0.312
 C5   N2 #8      C1     1    8    1    0     110.665      3.647      0.018      0.052      0.312
 C1   N2 #8      C6     1    8    1    0     110.965      3.947      0.047      0.147      0.312
 C6   N2 #8      C1     1    8    1    0     110.965      3.947      0.016      0.049      0.312
 C5   N2 #8      C6     1    8    1    0     108.294      1.276      0.018      0.018      0.312
 C6   N2 #8      C5     1    8    1    0     108.294      1.276      0.016      0.016      0.312
 N2   C5 #9      H51    8    1    5    0     112.430      2.133      0.018      0.035      0.358
 H51  C5 #9      N2     5    1    8    0     112.430      2.133      0.000      0.000      0.027
 N2   C5 #9      H52    8    1    5    0     112.148      1.851      0.018      0.030      0.358
 H52  C5 #9      N2     5    1    8    0     112.148      1.851      0.003      0.000      0.027
 N2   C5 #9      H53    8    1    5    0     110.256     -0.041      0.018     -0.001      0.358
 H53  C5 #9      N2     5    1    8    0     110.256     -0.041      0.004      0.000      0.027
 H51  C5 #9      H52    5    1    5    0     108.403     -0.433      0.000      0.000      0.115
 H52  C5 #9      H51    5    1    5    0     108.403     -0.433      0.003      0.000      0.115
 H51  C5 #9      H53    5    1    5    0     105.383     -3.453      0.000      0.000      0.115
 H53  C5 #9      H51    5    1    5    0     105.383     -3.453      0.004     -0.004      0.115
 H52  C5 #9      H53    5    1    5    0     107.902     -0.934      0.003     -0.001      0.115
 H53  C5 #9      H52    5    1    5    0     107.902     -0.934      0.004     -0.001      0.115
 N2   C6 #10     H61    8    1    5    0     111.927      1.630      0.016      0.023      0.358
 H61  C6 #10     N2     5    1    8    0     111.927      1.630      0.002      0.000      0.027
 N2   C6 #10     H62    8    1    5    0     110.404      0.107      0.016      0.002      0.358
 H62  C6 #10     N2     5    1    8    0     110.404      0.107      0.004      0.000      0.027
 N2   C6 #10     H63    8    1    5    0     112.296      1.999      0.016      0.028      0.358
 H63  C6 #10     N2     5    1    8    0     112.296      1.999      0.003      0.000      0.027
 H61  C6 #10     H62    5    1    5    0     105.420     -3.416      0.002     -0.002      0.115
 H62  C6 #10     H61    5    1    5    0     105.420     -3.416      0.004     -0.004      0.115
 H61  C6 #10     H63    5    1    5    0     108.512     -0.324      0.002      0.000      0.115
 H63  C6 #10     H61    5    1    5    0     108.512     -0.324      0.003      0.000      0.115
 H62  C6 #10     H63    5    1    5    0     107.974     -0.862      0.004     -0.001      0.115
 H63  C6 #10     H62    5    1    5    0     107.974     -0.862      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     3.1939


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   S2   C1 #4         72 41 72  1        -1.620       0.010      0.180
 S1   C2   C1   S2 #2         72 41  1 72         1.613       0.010      0.180
 S2   C2   C1   S1 #1         72 41  1 72        -1.510       0.009      0.180
 C1   N1   C3   C4 #7          1  8  1  1        45.370       0.000      0.000
 C1   N1   C4   C3 #6          1  8  1  1       -46.933       0.000      0.000
 C3   N1   C4   C1 #4          1  8  1  1        44.757       0.000      0.000
 C1   N2   C5   C6 #10         1  8  1  1        53.770       0.000      0.000
 C1   N2   C6   C5 #9          1  8  1  1       -53.926       0.000      0.000
 C5   N2   C6   C1 #4          1  8  1  1        52.648       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0296


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #3      C1 #4      N1       72  41   1   8     0      75.208     0.561   0.000   0.600   0.000
 S1   C2 #3      C1 #4      N2       72  41   1   8     0     -52.331     0.376   0.000   0.600   0.000
 S1   C2 #3      C1 #4      H2       72  41   1   5     0    -168.343     0.026   0.000   0.632   0.000
 S2   C2 #3      C1 #4      N1       72  41   1   8     0    -106.575     0.551   0.000   0.600   0.000
 S2   C2 #3      C1 #4      N2       72  41   1   8     0     125.885     0.394   0.000   0.600   0.000
 S2   C2 #3      C1 #4      H2       72  41   1   5     0       9.874     0.019   0.000   0.632   0.000
 C2   C1 #4      N1 #5      C3       41   1   8   1     0      62.817    -0.235   0.000  -0.300   0.500
 C2   C1 #4      N1 #5      C4       41   1   8   1     0     -65.119    -0.238   0.000  -0.300   0.500
 C2   C1 #4      N2 #8      C5       41   1   8   1     0     -57.090    -0.209   0.000  -0.300   0.500
 C2   C1 #4      N2 #8      C6       41   1   8   1     0    -177.341     0.002   0.000  -0.300   0.500
 C1   N1 #5      C3 #6      H31       1   8   1   5     0      52.722     0.092   0.393  -0.385   0.562
 C1   N1 #5      C3 #6      H32       1   8   1   5     0     169.978     0.029   0.393  -0.385   0.562
 C1   N1 #5      C3 #6      H33       1   8   1   5     0     -69.798    -0.039   0.393  -0.385   0.562
 C1   N1 #5      C4 #7      H41       1   8   1   5     0    -163.762     0.073   0.393  -0.385   0.562
 C1   N1 #5      C4 #7      H42       1   8   1   5     0     -46.747     0.192   0.393  -0.385   0.562
 C1   N1 #5      C4 #7      H43       1   8   1   5     0      77.680    -0.017   0.393  -0.385   0.562
 C1   N2 #8      C5 #9      H51       1   8   1   5     0      64.317    -0.024   0.393  -0.385   0.562
 C1   N2 #8      C5 #9      H52       1   8   1   5     0     -58.147     0.024   0.393  -0.385   0.562
 C1   N2 #8      C5 #9      H53       1   8   1   5     0    -178.410     0.001   0.393  -0.385   0.562
 C1   N2 #8      C6 #10     H61       1   8   1   5     0     -64.982    -0.027   0.393  -0.385   0.562
 C1   N2 #8      C6 #10     H62       1   8   1   5     0     177.917     0.001   0.393  -0.385   0.562
 C1   N2 #8      C6 #10     H63       1   8   1   5     0      57.361     0.032   0.393  -0.385   0.562
 N1   C1 #4      N2 #8      C5        8   1   8   1     0     174.316     0.008   0.000  -0.300   0.500
 N1   C1 #4      N2 #8      C6        8   1   8   1     0      54.065    -0.185   0.000  -0.300   0.500
 C3   N1 #5      C1 #4      N2        1   8   1   8     0    -168.995     0.029   0.000  -0.300   0.500
 C3   N1 #5      C1 #4      H2        1   8   1   5     0     -54.856     0.062   0.393  -0.385   0.562
 C3   N1 #5      C4 #7      H41       1   8   1   5     0      67.529    -0.036   0.393  -0.385   0.562
 C3   N1 #5      C4 #7      H42       1   8   1   5     0    -175.456     0.006   0.393  -0.385   0.562
 C3   N1 #5      C4 #7      H43       1   8   1   5     0     -51.030     0.118   0.393  -0.385   0.562
 C4   N1 #5      C1 #4      N2        1   8   1   8     0      63.069    -0.235   0.000  -0.300   0.500
 C4   N1 #5      C1 #4      H2        1   8   1   5     0     177.208     0.002   0.393  -0.385   0.562
 C4   N1 #5      C3 #6      H31       1   8   1   5     0    -176.754     0.003   0.393  -0.385   0.562
 C4   N1 #5      C3 #6      H32       1   8   1   5     0     -59.498     0.011   0.393  -0.385   0.562
 C4   N1 #5      C3 #6      H33       1   8   1   5     0      60.726     0.000   0.393  -0.385   0.562
 C5   N2 #8      C1 #4      H2        1   8   1   5     0      60.172     0.005   0.393  -0.385   0.562
 C5   N2 #8      C6 #10     H61       1   8   1   5     0     173.369     0.013   0.393  -0.385   0.562
 C5   N2 #8      C6 #10     H62       1   8   1   5     0      56.268     0.045   0.393  -0.385   0.562
 C5   N2 #8      C6 #10     H63       1   8   1   5     0     -64.288    -0.024   0.393  -0.385   0.562
 C6   N2 #8      C1 #4      H2        1   8   1   5     0     -60.078     0.005   0.393  -0.385   0.562
 C6   N2 #8      C5 #9      H51       1   8   1   5     0    -173.850     0.011   0.393  -0.385   0.562
 C6   N2 #8      C5 #9      H52       1   8   1   5     0      63.686    -0.021   0.393  -0.385   0.562
 C6   N2 #8      C5 #9      H53       1   8   1   5     0     -56.577     0.041   0.393  -0.385   0.562

   TOTAL TORSION STRAIN ENERGY =     1.4440


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    67.587    24.714    54.936   -30.222    41.429     1.444

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      S1 #1       3.572    0.619    1.610   -0.991   41.776  4.421  0.124 
 N1 #5      S2 #2       3.773    0.171    0.867   -0.696   39.581  4.421  0.124 
 C3 #6      S1 #1       4.192   -0.106    0.211   -0.317  -15.851  4.393  0.117 
 C3 #6      S2 #2       3.665    0.299    1.058   -0.759  -18.100  4.393  0.117 
 C3 #6      C2 #3       3.071    0.664    1.369   -0.705   13.056  3.961  0.068 
 C4 #7      S1 #1       3.392    1.214    2.462   -1.248  -19.534  4.393  0.117 
 C4 #7      S2 #2       4.613   -0.107    0.062   -0.170  -14.420  4.393  0.117 
 C4 #7      C2 #3       3.155    0.434    1.027   -0.593   12.714  3.961  0.068 
 N2 #8      S1 #1       3.355    1.647    3.128   -1.481   44.429  4.421  0.124 
 N2 #8      S2 #2       3.935   -0.003    0.527   -0.530   37.967  4.421  0.124 
 N2 #8      C3 #6       3.765   -0.059    0.142   -0.202  -14.276  3.984  0.070 
 N2 #8      C4 #7       3.021    0.940    1.779   -0.839  -17.738  3.984  0.070 
 C5 #9      S1 #1       3.711    0.217    0.917   -0.700  -17.878  4.393  0.117 
 C5 #9      S2 #2       3.920   -0.009    0.481   -0.491  -16.937  4.393  0.117 
 C5 #9      C2 #3       2.980    1.014    1.870   -0.856   13.449  3.961  0.068 
 C5 #9      N1 #5       3.765   -0.059    0.143   -0.202  -14.277  3.984  0.070 
 C5 #9      C4 #7       4.402   -0.049    0.016   -0.065    5.438  3.938  0.068 
 C6 #10     S1 #1       4.758   -0.097    0.041   -0.138  -13.986  4.393  0.117 
 C6 #10     S2 #2       5.088   -0.072    0.017   -0.089  -13.087  4.393  0.117 
 C6 #10     C2 #3       3.905   -0.067    0.081   -0.149   10.303  3.961  0.068 
 C6 #10     N1 #5       2.856    1.890    3.090   -1.199  -18.740  3.984  0.070 
 C6 #10     C3 #6       4.138   -0.062    0.036   -0.098    5.780  3.938  0.068 
 C6 #10     C4 #7       3.486    0.007    0.307   -0.300    6.845  3.938  0.068 
 H31 #11    S2 #2       3.531    0.071    0.295   -0.225    0.000  4.182  0.037 
 H31 #11    C2 #3       3.363   -0.018    0.072   -0.091    0.000  3.633  0.027 
 H31 #11    C1 #4       2.661    0.524    0.920   -0.396    0.000  3.599  0.028 
 H31 #11    C4 #7       3.361   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H32 #12    C1 #4       3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H32 #12    C4 #7       2.648    0.557    0.965   -0.408    0.000  3.599  0.028 
 H33 #13    S1 #1       3.749   -0.007    0.146   -0.152    0.000  4.182  0.037 
 H33 #13    S2 #2       3.247    0.359    0.746   -0.386    0.000  4.182  0.037 
 H33 #13    C2 #3       2.820    0.265    0.549   -0.284    0.000  3.633  0.027 
 H33 #13    C1 #4       2.821    0.233    0.505   -0.272    0.000  3.599  0.028 
 H33 #13    C4 #7       2.700    0.436    0.798   -0.361    0.000  3.599  0.028 
 H41 #14    S1 #1       4.444   -0.033    0.017   -0.050    0.000  4.182  0.037 
 H41 #14    C1 #4       3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H41 #14    C3 #6       2.701    0.434    0.795   -0.360    0.000  3.599  0.028 
 H41 #14    N2 #8       3.883   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H41 #14    H32 #12     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H41 #14    H33 #13     3.136   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H42 #15    S1 #1       3.365    0.201    0.508   -0.307    0.000  4.182  0.037 
 H42 #15    C2 #3       3.409   -0.022    0.061   -0.083    0.000  3.633  0.027 
 H42 #15    C1 #4       2.707    0.421    0.776   -0.355    0.000  3.599  0.028 
 H42 #15    C3 #6       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H42 #15    N2 #8       2.655    0.669    1.116   -0.447    0.000  3.667  0.028 
 H42 #15    C6 #10      3.110    0.024    0.170   -0.145    0.000  3.599  0.028 
 H43 #16    S1 #1       2.907    1.426    2.209   -0.783    0.000  4.182  0.037 
 H43 #16    S2 #2       4.407   -0.034    0.019   -0.053    0.000  4.182  0.037 
 H43 #16    C2 #3       3.020    0.077    0.260   -0.183    0.000  3.633  0.027 
 H43 #16    C1 #4       2.944    0.111    0.318   -0.207    0.000  3.599  0.028 
 H43 #16    C3 #6       2.632    0.600    1.025   -0.425    0.000  3.599  0.028 
 H43 #16    N2 #8       3.659   -0.028    0.029   -0.056    0.000  3.667  0.028 
 H43 #16    H32 #12     2.930   -0.022    0.026   -0.047    0.000  2.970  0.022 
 H43 #16    H33 #13     2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 H51 #17    S1 #1       3.090    0.705    1.236   -0.530    0.000  4.182  0.037 
 H51 #17    S2 #2       3.507    0.085    0.320   -0.235    0.000  4.182  0.037 
 H51 #17    C2 #3       2.646    0.618    1.045   -0.427    0.000  3.633  0.027 
 H51 #17    C1 #4       2.755    0.331    0.648   -0.317    0.000  3.599  0.028 
 H51 #17    C6 #10      3.356   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H52 #18    S1 #1       4.405   -0.034    0.019   -0.053    0.000  4.182  0.037 
 H52 #18    S2 #2       3.818   -0.019    0.117   -0.136    0.000  4.182  0.037 
 H52 #18    C2 #3       3.320   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H52 #18    C1 #4       2.703    0.429    0.787   -0.358    0.000  3.599  0.028 
 H52 #18    C6 #10      2.684    0.470    0.845   -0.375    0.000  3.599  0.028 
 H53 #19    S1 #1       4.460   -0.033    0.016   -0.049    0.000  4.182  0.037 
 H53 #19    C1 #4       3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H53 #19    C6 #10      2.598    0.701    1.162   -0.461    0.000  3.599  0.028 
 H61 #20    C1 #4       2.757    0.327    0.642   -0.315    0.000  3.599  0.028 
 H61 #20    N1 #5       2.564    0.994    1.553   -0.559    0.000  3.667  0.028 
 H61 #20    C3 #6       3.847   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H61 #20    C4 #7       2.964    0.096    0.295   -0.198    0.000  3.599  0.028 
 H61 #20    C5 #9       3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H61 #20    H42 #15     2.629    0.002    0.098   -0.095    0.000  2.970  0.022 
 H62 #21    C1 #4       3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H62 #21    N1 #5       3.881   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H62 #21    C5 #9       2.597    0.704    1.166   -0.462    0.000  3.599  0.028 
 H62 #21    H52 #18     3.002   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H62 #21    H53 #19     2.331    0.176    0.383   -0.208    0.000  2.970  0.022 
 H63 #22    C1 #4       2.703    0.429    0.787   -0.358    0.000  3.599  0.028 
 H63 #22    N1 #5       3.174    0.022    0.164   -0.142    0.000  3.667  0.028 
 H63 #22    C5 #9       2.691    0.455    0.824   -0.369    0.000  3.599  0.028 
 H63 #22    H52 #18     2.530    0.031    0.154   -0.122    0.000  2.970  0.022 
 H63 #22    H53 #19     3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H2 #23     S1 #1       3.799   -0.016    0.124   -0.140    0.000  4.182  0.037 
 H2 #23     S2 #2       2.751    2.474    3.583   -1.109    0.000  4.182  0.037 
 H2 #23     C3 #6       2.602    0.690    1.147   -0.457    0.000  3.599  0.028 
 H2 #23     C4 #7       3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H2 #23     C5 #9       2.629    0.609    1.037   -0.428    0.000  3.599  0.028 
 H2 #23     C6 #10      2.632    0.600    1.024   -0.424    0.000  3.599  0.028 
 H2 #23     H31 #11     2.337    0.168    0.373   -0.204    0.000  2.970  0.022 
 H2 #23     H33 #13     3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H2 #23     H51 #17     3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H2 #23     H52 #18     2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H2 #23     H61 #20     3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H2 #23     H63 #22     2.422    0.090    0.253   -0.162    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOSDIA

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           8
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    S1 #4        72
 P1 #5        25    N1 #6         8    N2 #7         8    N3 #8        40
 N4 #9         9    C1 #10       22    C2 #11       22    C3 #12       22
 C4 #13       22    C5 #14        3    C6 #15        1    C7 #16        1
 C8 #17        1    H11 #18       5    H12 #19       5    H21 #20       5
 H22 #21       5    H31 #22       5    H32 #23       5    H41 #24       5
 H42 #25       5    H61 #26       5    H62 #27       5    H71 #28       5
 H72 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     S1 #4       S-P 
 P1 #5       PTET   N1 #6       NR     N2 #7       NR     N3 #8       NC=N
 N4 #9       N=C    C1 #10      CR3R   C2 #11      CR3R   C3 #12      CR3R
 C4 #13      CR3R   C5 #14      C=N    C6 #15      CR     C7 #16      CR  
 C8 #17      CR     H11 #18     HC     H12 #19     HC     H21 #20     HC  
 H22 #21     HC     H31 #22     HC     H32 #23     HC     H41 #24     HC  
 H42 #25     HC     H61 #26     HC     H62 #27     HC     H71 #28     HC  
 H72 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    CL3 #3    -0.290    S1 #4     -0.677
 P1 #5      1.489    N1 #6     -0.584    N2 #7     -0.584    N3 #8     -0.695
 N4 #9     -0.696    C1 #10    -0.042    C2 #11    -0.042    C3 #12    -0.042
 C4 #13    -0.042    C5 #14     0.439    C6 #15     0.246    C7 #16     0.369
 C8 #17     0.931    H11 #18    0.100    H12 #19    0.100    H21 #20    0.100
 H22 #21    0.100    H31 #22    0.100    H32 #23    0.100    H41 #24    0.100
 H42 #25    0.100    H61 #26    0.000    H62 #27    0.000    H71 #28    0.000
 H72 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    S1 #4      0.000
 P1 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 N4 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    H11 #18    0.000    H12 #19    0.000    H21 #20    0.000
 H22 #21    0.000    H31 #22    0.000    H32 #23    0.000    H41 #24    0.000
 H42 #25    0.000    H61 #26    0.000    H62 #27    0.000    H71 #28    0.000
 H72 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     44.94385
 
 Bond Stretching          3.09516
 Angle Bending           20.07304
 Out-of-Plane Bending    -0.13210
 Stretch-Bend             0.06511
 Bond Torsion
     Rotatable Bonds      4.13608
     Ring Bonds          11.18716
     Total Torsion       15.32324
 Nonbonded
     vdW Repulsion       56.83859
     vdW Attraction     -39.53913
     Net vdW             17.29945
 Electrostatic          -10.78005
 
     RMS gradient =  1.26E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C8 #17        12    1     0      1.811    1.773    0.038     0.292     2.974
 CL2 #2     C8 #17        12    1     0      1.777    1.773    0.004     0.003     2.974
 CL3 #3     C8 #17        12    1     0      1.768    1.773   -0.005     0.006     2.974
 S1 #4      P1 #5         72   25     0      1.960    1.950    0.010     0.028     3.744
 P1 #5      N1 #6         25    8     0      1.677    1.660    0.017     0.098     4.629
 P1 #5      N2 #7         25    8     0      1.665    1.660    0.005     0.008     4.629
 P1 #5      N3 #8         25   40     0      1.660    1.660    0.000     0.000     4.629
 N1 #6      C1 #10         8   22     0      1.459    1.457    0.002     0.002     4.223
 N1 #6      C2 #11         8   22     0      1.456    1.457   -0.001     0.000     4.223
 N2 #7      C3 #12         8   22     0      1.463    1.457    0.006     0.011     4.223
 N2 #7      C4 #13         8   22     0      1.458    1.457    0.001     0.000     4.223
 N3 #8      C5 #14        40    3     0      1.403    1.370    0.033     0.442     6.110
 N3 #8      C7 #16        40    1     0      1.460    1.446    0.014     0.070     4.922
 N4 #9      C5 #14         9    3     0      1.324    1.290    0.034     0.773    10.077
 N4 #9      C6 #15         9    1     0      1.468    1.458    0.010     0.033     4.763
 C1 #10     C2 #11        22   22     0      1.507    1.499    0.008     0.018     3.969
 C1 #10     H11 #18       22    5     0      1.083    1.082    0.001     0.000     5.191
 C1 #10     H12 #19       22    5     0      1.083    1.082    0.001     0.000     5.191
 C2 #11     H21 #20       22    5     0      1.083    1.082    0.001     0.000     5.191
 C2 #11     H22 #21       22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #12     C4 #13        22   22     0      1.498    1.499   -0.001     0.000     3.969
 C3 #12     H31 #22       22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #12     H32 #23       22    5     0      1.082    1.082    0.000     0.000     5.191
 C4 #13     H41 #24       22    5     0      1.083    1.082    0.001     0.001     5.191
 C4 #13     H42 #25       22    5     0      1.083    1.082    0.001     0.000     5.191
 C5 #14     C8 #17         3    1     0      1.562    1.492    0.070     1.287     4.190
 C6 #15     C7 #16         1    1     0      1.515    1.508    0.007     0.016     4.258
 C6 #15     H61 #26        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #15     H62 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #16     H71 #28        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #16     H72 #29        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.0952


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #5      N1    72   25    8    0     114.371    117.767     -3.396      0.253      0.977
 S1   P1 #5      N2    72   25    8    0     119.008    117.767      1.241      0.033      0.977
 S1   P1 #5      N3    72   25   40    0     116.239    114.441      1.798      0.072      1.035
 N1   P1 #5      N2     8   25    8    0     101.660    105.341     -3.681      0.373      1.224
 N1   P1 #5      N3     8   25   40    0     101.933    103.617     -1.684      0.080      1.265
 N2   P1 #5      N3     8   25   40    0     101.086    103.617     -2.531      0.181      1.265
 P1   N1 #6      C1    25    8   22    0     121.048    115.361      5.687      0.610      0.896
 P1   N1 #6      C2    25    8   22    0     122.756    115.361      7.395      1.019      0.896
 C1   N1 #6      C2    22    8   22    3      62.257     57.087      5.170      0.118      0.209
 P1   N2 #7      C3    25    8   22    0     120.063    115.361      4.702      0.420      0.896
 P1   N2 #7      C4    25    8   22    0     123.457    115.361      8.096      1.215      0.896
 C3   N2 #7      C4    22    8   22    3      61.697     57.087      4.610      0.094      0.209
 P1   N3 #8      C5    25   40    3    0     132.831    121.724     11.107      2.046      0.820
 P1   N3 #8      C7    25   40    1    0     114.833    114.483      0.350      0.002      0.912
 C5   N3 #8      C7     3   40    1    0     107.077    118.319    -11.242      3.009      1.007
 C5   N4 #9      C6     3    9    1    0     107.224    106.409      0.815      0.013      0.878
 N1   C1 #10     C2     8   22   22    3      58.763     61.507     -2.744      0.030      0.176
 N1   C1 #10     H11    8   22    5    0     116.132    115.758      0.375      0.002      0.621
 N1   C1 #10     H12    8   22    5    0     118.663    115.758      2.905      0.113      0.621
 C2   C1 #10     H11   22   22    5    0     117.955    117.875      0.080      0.000      0.583
 C2   C1 #10     H12   22   22    5    0     118.588    117.875      0.713      0.006      0.583
 H11  C1 #10     H12    5   22    5    0     115.175    114.938      0.237      0.000      0.242
 N1   C2 #11     C1     8   22   22    3      58.980     61.507     -2.527      0.025      0.176
 N1   C2 #11     H21    8   22    5    0     115.966    115.758      0.208      0.001      0.621
 N1   C2 #11     H22    8   22    5    0     119.199    115.758      3.441      0.157      0.621
 C1   C2 #11     H21   22   22    5    0     117.977    117.875      0.102      0.000      0.583
 C1   C2 #11     H22   22   22    5    0     118.376    117.875      0.501      0.003      0.583
 H21  C2 #11     H22    5   22    5    0     115.003    114.938      0.065      0.000      0.242
 N2   C3 #12     C4     8   22   22    3      58.995     61.507     -2.512      0.025      0.176
 N2   C3 #12     H31    8   22    5    0     115.764    115.758      0.006      0.000      0.621
 N2   C3 #12     H32    8   22    5    0     118.707    115.758      2.949      0.116      0.621
 C4   C3 #12     H31   22   22    5    0     118.361    117.875      0.486      0.003      0.583
 C4   C3 #12     H32   22   22    5    0     117.526    117.875     -0.349      0.002      0.583
 H31  C3 #12     H32    5   22    5    0     115.699    114.938      0.761      0.003      0.242
 N2   C4 #13     C3     8   22   22    3      59.308     61.507     -2.199      0.019      0.176
 N2   C4 #13     H41    8   22    5    0     115.900    115.758      0.142      0.000      0.621
 N2   C4 #13     H42    8   22    5    0     119.687    115.758      3.929      0.204      0.621
 C3   C4 #13     H41   22   22    5    0     118.155    117.875      0.280      0.001      0.583
 C3   C4 #13     H42   22   22    5    0     117.825    117.875     -0.050      0.000      0.583
 H41  C4 #13     H42    5   22    5    0     114.870    114.938     -0.068      0.000      0.242
 N3   C5 #14     N4    40    3    9    0     113.892    128.078    -14.186      4.092      0.844
 N3   C5 #14     C8    40    3    1    0     128.306    118.457      9.849      1.939      0.979
 N4   C5 #14     C8     9    3    1    0     117.756    119.788     -2.032      0.090      0.978
 N4   C6 #15     C7     9    1    1    0     106.142    108.194     -2.052      0.106      1.136
 N4   C6 #15     H61    9    1    5    0     109.205    109.894     -0.689      0.008      0.733
 N4   C6 #15     H62    9    1    5    0     110.817    109.894      0.923      0.014      0.733
 C7   C6 #15     H61    1    1    5    0     111.177    110.549      0.628      0.005      0.636
 C7   C6 #15     H62    1    1    5    0     111.360    110.549      0.811      0.009      0.636
 H61  C6 #15     H62    5    1    5    0     108.137    108.836     -0.699      0.006      0.516
 N3   C7 #16     C6    40    1    1    0     103.049    108.678     -5.629      0.816      1.130
 N3   C7 #16     H71   40    1    5    0     111.364    109.870      1.494      0.035      0.719
 N3   C7 #16     H72   40    1    5    0     113.345    109.870      3.475      0.186      0.719
 C6   C7 #16     H71    1    1    5    0     109.987    110.549     -0.562      0.004      0.636
 C6   C7 #16     H72    1    1    5    0     109.481    110.549     -1.068      0.016      0.636
 H71  C7 #16     H72    5    1    5    0     109.432    108.836      0.596      0.004      0.516
 CL1  C8 #17     CL2   12    1   12    0     106.543    110.422     -3.879      0.371      1.096
 CL1  C8 #17     CL3   12    1   12    0     105.799    110.422     -4.623      0.530      1.096
 CL1  C8 #17     C5    12    1    3    0     110.425    106.064      4.361      0.459      1.136
 CL2  C8 #17     CL3   12    1   12    0     113.696    110.422      3.274      0.252      1.096
 CL2  C8 #17     C5    12    1    3    0     108.690    106.064      2.626      0.169      1.136
 CL3  C8 #17     C5    12    1    3    0     111.533    106.064      5.469      0.717      1.136

     TOTAL ANGLE STRAIN ENERGY =    20.0730


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #5      N1    72   25    8    0     114.371     -3.396      0.010     -0.022      0.250
 N1   P1 #5      S1     8   25   72    0     114.371     -3.396      0.017     -0.037      0.250
 S1   P1 #5      N2    72   25    8    0     119.008      1.241      0.010      0.008      0.250
 N2   P1 #5      S1     8   25   72    0     119.008      1.241      0.005      0.004      0.250
 S1   P1 #5      N3    72   25   40    0     116.239      1.798      0.010      0.012      0.250
 N3   P1 #5      S1    40   25   72    0     116.239      1.798      0.000      0.000      0.250
 N1   P1 #5      N2     8   25    8    0     101.660     -3.681      0.017     -0.048      0.300
 N2   P1 #5      N1     8   25    8    0     101.660     -3.681      0.005     -0.014      0.300
 N1   P1 #5      N3     8   25   40    0     101.933     -1.684      0.017     -0.022      0.300
 N3   P1 #5      N1    40   25    8    0     101.933     -1.684      0.000      0.001      0.300
 N2   P1 #5      N3     8   25   40    0     101.086     -2.531      0.005     -0.010      0.300
 N3   P1 #5      N2    40   25    8    0     101.086     -2.531      0.000      0.001      0.300
 P1   N1 #6      C1    25    8   22    0     121.048      5.687      0.017      0.125      0.500
 C1   N1 #6      P1    22    8   25    0     121.048      5.687      0.002      0.010      0.300
 P1   N1 #6      C2    25    8   22    0     122.756      7.395      0.017      0.162      0.500
 C2   N1 #6      P1    22    8   25    0     122.756      7.395     -0.001     -0.006      0.300
 C1   N1 #6      C2    22    8   22    5      62.257      5.170      0.002      0.009      0.300
 C2   N1 #6      C1    22    8   22    5      62.257      5.170     -0.001     -0.004      0.300
 P1   N2 #7      C3    25    8   22    0     120.063      4.702      0.005      0.030      0.500
 C3   N2 #7      P1    22    8   25    0     120.063      4.702      0.006      0.021      0.300
 P1   N2 #7      C4    25    8   22    0     123.457      8.096      0.005      0.051      0.500
 C4   N2 #7      P1    22    8   25    0     123.457      8.096      0.001      0.008      0.300
 C3   N2 #7      C4    22    8   22    5      61.697      4.610      0.006      0.021      0.300
 C4   N2 #7      C3    22    8   22    5      61.697      4.610      0.001      0.004      0.300
 P1   N3 #8      C5    25   40    3    0     132.831     11.107      0.000     -0.006      0.500
 C5   N3 #8      P1     3   40   25    0     132.831     11.107      0.033      0.274      0.300
 P1   N3 #8      C7    25   40    1    0     114.833      0.350      0.000      0.000      0.500
 C7   N3 #8      P1     1   40   25    0     114.833      0.350      0.014      0.004      0.300
 C5   N3 #8      C7     3   40    1    0     107.077    -11.242      0.033     -0.278      0.300
 C7   N3 #8      C5     1   40    3    0     107.077    -11.242      0.014     -0.120      0.300
 C5   N4 #9      C6     3    9    1    0     107.224      0.815      0.034      0.040      0.580
 C6   N4 #9      C5     1    9    3    0     107.224      0.815      0.010      0.007      0.326
 N1   C1 #10     C2     8   22   22    5      58.763     -2.744      0.002     -0.005      0.300
 C2   C1 #10     N1    22   22    8    5      58.763     -2.744      0.008     -0.017      0.300
 N1   C1 #10     H11    8   22    5    0     116.132      0.375      0.002      0.001      0.300
 H11  C1 #10     N1     5   22    8    0     116.132      0.375      0.001      0.000      0.100
 N1   C1 #10     H12    8   22    5    0     118.663      2.905      0.002      0.005      0.300
 H12  C1 #10     N1     5   22    8    0     118.663      2.905      0.001      0.001      0.100
 C2   C1 #10     H11   22   22    5    0     117.955      0.080      0.008      0.000      0.108
 H11  C1 #10     C2     5   22   22    0     117.955      0.080      0.001      0.000      0.181
 C2   C1 #10     H12   22   22    5    0     118.588      0.713      0.008      0.002      0.108
 H12  C1 #10     C2     5   22   22    0     118.588      0.713      0.001      0.000      0.181
 H11  C1 #10     H12    5   22    5    0     115.175      0.237      0.001      0.000      0.254
 H12  C1 #10     H11    5   22    5    0     115.175      0.237      0.001      0.000      0.254
 N1   C2 #11     C1     8   22   22    5      58.980     -2.527     -0.001      0.002      0.300
 C1   C2 #11     N1    22   22    8    5      58.980     -2.527      0.008     -0.015      0.300
 N1   C2 #11     H21    8   22    5    0     115.966      0.208     -0.001      0.000      0.300
 H21  C2 #11     N1     5   22    8    0     115.966      0.208      0.001      0.000      0.100
 N1   C2 #11     H22    8   22    5    0     119.199      3.441     -0.001     -0.003      0.300
 H22  C2 #11     N1     5   22    8    0     119.199      3.441      0.000      0.000      0.100
 C1   C2 #11     H21   22   22    5    0     117.977      0.102      0.008      0.000      0.108
 H21  C2 #11     C1     5   22   22    0     117.977      0.102      0.001      0.000      0.181
 C1   C2 #11     H22   22   22    5    0     118.376      0.501      0.008      0.001      0.108
 H22  C2 #11     C1     5   22   22    0     118.376      0.501      0.000      0.000      0.181
 H21  C2 #11     H22    5   22    5    0     115.003      0.065      0.001      0.000      0.254
 H22  C2 #11     H21    5   22    5    0     115.003      0.065      0.000      0.000      0.254
 N2   C3 #12     C4     8   22   22    5      58.995     -2.512      0.006     -0.011      0.300
 C4   C3 #12     N2    22   22    8    5      58.995     -2.512     -0.001      0.002      0.300
 N2   C3 #12     H31    8   22    5    0     115.764      0.006      0.006      0.000      0.300
 H31  C3 #12     N2     5   22    8    0     115.764      0.006      0.000      0.000      0.100
 N2   C3 #12     H32    8   22    5    0     118.707      2.949      0.006      0.013      0.300
 H32  C3 #12     N2     5   22    8    0     118.707      2.949      0.000      0.000      0.100
 C4   C3 #12     H31   22   22    5    0     118.361      0.486     -0.001      0.000      0.108
 H31  C3 #12     C4     5   22   22    0     118.361      0.486      0.000      0.000      0.181
 C4   C3 #12     H32   22   22    5    0     117.526     -0.349     -0.001      0.000      0.108
 H32  C3 #12     C4     5   22   22    0     117.526     -0.349      0.000      0.000      0.181
 H31  C3 #12     H32    5   22    5    0     115.699      0.761      0.000      0.000      0.254
 H32  C3 #12     H31    5   22    5    0     115.699      0.761      0.000      0.000      0.254
 N2   C4 #13     C3     8   22   22    5      59.308     -2.199      0.001     -0.002      0.300
 C3   C4 #13     N2    22   22    8    5      59.308     -2.199     -0.001      0.002      0.300
 N2   C4 #13     H41    8   22    5    0     115.900      0.142      0.001      0.000      0.300
 H41  C4 #13     N2     5   22    8    0     115.900      0.142      0.001      0.000      0.100
 N2   C4 #13     H42    8   22    5    0     119.687      3.929      0.001      0.004      0.300
 H42  C4 #13     N2     5   22    8    0     119.687      3.929      0.001      0.001      0.100
 C3   C4 #13     H41   22   22    5    0     118.155      0.280     -0.001      0.000      0.108
 H41  C4 #13     C3     5   22   22    0     118.155      0.280      0.001      0.000      0.181
 C3   C4 #13     H42   22   22    5    0     117.825     -0.050     -0.001      0.000      0.108
 H42  C4 #13     C3     5   22   22    0     117.825     -0.050      0.001      0.000      0.181
 H41  C4 #13     H42    5   22    5    0     114.870     -0.068      0.001      0.000      0.254
 H42  C4 #13     H41    5   22    5    0     114.870     -0.068      0.001      0.000      0.254
 N3   C5 #14     N4    40    3    9    0     113.892    -14.186      0.033     -0.303      0.260
 N4   C5 #14     N3     9    3   40    0     113.892    -14.186      0.034     -0.818      0.680
 N3   C5 #14     C8    40    3    1    0     128.306      9.849      0.033      0.243      0.300
 C8   C5 #14     N3     1    3   40    0     128.306      9.849      0.070      0.519      0.300
 N4   C5 #14     C8     9    3    1    0     117.756     -2.032      0.034     -0.052      0.300
 C8   C5 #14     N4     1    3    9    0     117.756     -2.032      0.070     -0.107      0.300
 N4   C6 #15     C7     9    1    1    0     106.142     -2.052      0.010     -0.015      0.300
 C7   C6 #15     N4     1    1    9    0     106.142     -2.052      0.007     -0.011      0.300
 N4   C6 #15     H61    9    1    5    0     109.205     -0.689      0.010     -0.007      0.418
 H61  C6 #15     N4     5    1    9    0     109.205     -0.689      0.003      0.000      0.040
 N4   C6 #15     H62    9    1    5    0     110.817      0.923      0.010      0.010      0.418
 H62  C6 #15     N4     5    1    9    0     110.817      0.923      0.001      0.000      0.040
 C7   C6 #15     H61    1    1    5    0     111.177      0.628      0.007      0.003      0.227
 H61  C6 #15     C7     5    1    1    0     111.177      0.628      0.003      0.000      0.070
 C7   C6 #15     H62    1    1    5    0     111.360      0.811      0.007      0.003      0.227
 H62  C6 #15     C7     5    1    1    0     111.360      0.811      0.001      0.000      0.070
 H61  C6 #15     H62    5    1    5    0     108.137     -0.699      0.003     -0.001      0.115
 H62  C6 #15     H61    5    1    5    0     108.137     -0.699      0.001      0.000      0.115
 N3   C7 #16     C6    40    1    1    0     103.049     -5.629      0.014     -0.060      0.300
 C6   C7 #16     N3     1    1   40    0     103.049     -5.629      0.007     -0.031      0.300
 N3   C7 #16     H71   40    1    5    0     111.364      1.494      0.014      0.018      0.335
 H71  C7 #16     N3     5    1   40    0     111.364      1.494      0.003      0.000      0.023
 N3   C7 #16     H72   40    1    5    0     113.345      3.475      0.014      0.042      0.335
 H72  C7 #16     N3     5    1   40    0     113.345      3.475      0.001      0.000      0.023
 C6   C7 #16     H71    1    1    5    0     109.987     -0.562      0.007     -0.002      0.227
 H71  C7 #16     C6     5    1    1    0     109.987     -0.562      0.003      0.000      0.070
 C6   C7 #16     H72    1    1    5    0     109.481     -1.068      0.007     -0.004      0.227
 H72  C7 #16     C6     5    1    1    0     109.481     -1.068      0.001      0.000      0.070
 H71  C7 #16     H72    5    1    5    0     109.432      0.596      0.003      0.000      0.115
 H72  C7 #16     H71    5    1    5    0     109.432      0.596      0.001      0.000      0.115
 CL1  C8 #17     CL2   12    1   12    0     106.543     -3.879      0.038     -0.190      0.508
 CL2  C8 #17     CL1   12    1   12    0     106.543     -3.879      0.004     -0.020      0.508
 CL1  C8 #17     CL3   12    1   12    0     105.799     -4.623      0.038     -0.226      0.508
 CL3  C8 #17     CL1   12    1   12    0     105.799     -4.623     -0.005      0.030      0.508
 CL1  C8 #17     C5    12    1    3    0     110.425      4.361      0.038      0.210      0.500
 C5   C8 #17     CL1    3    1   12    0     110.425      4.361      0.070      0.230      0.300
 CL2  C8 #17     CL3   12    1   12    0     113.696      3.274      0.004      0.017      0.508
 CL3  C8 #17     CL2   12    1   12    0     113.696      3.274     -0.005     -0.021      0.508
 CL2  C8 #17     C5    12    1    3    0     108.690      2.626      0.004      0.013      0.500
 C5   C8 #17     CL2    3    1   12    0     108.690      2.626      0.070      0.138      0.300
 CL3  C8 #17     C5    12    1    3    0     111.533      5.469     -0.005     -0.035      0.500
 C5   C8 #17     CL3    3    1   12    0     111.533      5.469      0.070      0.288      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0651


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   C2 #11        25  8 22 22       -54.325       0.000      0.000
 P1   N1   C2   C1 #10        25  8 22 22        55.848       0.000      0.000
 C1   N1   C2   P1 #5         22  8 22 25       -51.846       0.000      0.000
 P1   N2   C3   C4 #13        25  8 22 22       -53.353       0.000      0.000
 P1   N2   C4   C3 #12        25  8 22 22        56.337       0.000      0.000
 C3   N2   C4   P1 #5         22  8 22 25       -52.063       0.000      0.000
 P1   N3   C5   C7 #16        25 40  3  1        26.560      -0.077     -0.005
 P1   N3   C7   C5 #14        25 40  1  3       -21.181      -0.049     -0.005
 C5   N3   C7   P1 #5          3 40  1 25        20.062      -0.044     -0.005
 N3   C5   N4   C8 #17        40  3  9  1         1.986       0.011      0.130
 N3   C5   C8   N4 #9         40  3  1  9        -2.315       0.015      0.130
 N4   C5   C8   N3 #8          9  3  1 40         2.052       0.012      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1321


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C8 #17     C5 #14     N3       12   1   3  40     0    -174.103     0.011   0.000   0.400   0.300
 CL1  C8 #17     C5 #14     N4       12   1   3   9     0       8.513     0.294   0.000   0.400   0.300
 CL2  C8 #17     C5 #14     N3       12   1   3  40     0      69.363     0.368   0.000   0.400   0.300
 CL2  C8 #17     C5 #14     N4       12   1   3   9     0    -108.021     0.633   0.000   0.400   0.300
 CL3  C8 #17     C5 #14     N3       12   1   3  40     0     -56.763     0.282   0.000   0.400   0.300
 CL3  C8 #17     C5 #14     N4       12   1   3   9     0     125.853     0.556   0.000   0.400   0.300
 S1   P1 #5      N1 #6      C1       72  25   8  22     0     -42.820     0.060   0.000   0.000   0.316
 S1   P1 #5      N1 #6      C2       72  25   8  22     0      32.182     0.140   0.000   0.000   0.316
 S1   P1 #5      N2 #7      C3       72  25   8  22     0     -69.904     0.021   0.000   0.000   0.316
 S1   P1 #5      N2 #7      C4       72  25   8  22     0       4.185     0.312   0.000   0.000   0.316
 S1   P1 #5      N3 #8      C5       72  25  40   3     0     -53.052     0.010   0.000   0.000   0.316
 S1   P1 #5      N3 #8      C7       72  25  40   1     0     156.465     0.106   0.000   0.000   0.316
 P1   N1 #6      C1 #10     C2       25   8  22  22     0     113.386     0.288   0.000   0.000   0.297
 P1   N1 #6      C1 #10     H11      25   8  22   5     0    -138.365     0.233   0.000   0.000   0.297
 P1   N1 #6      C1 #10     H12      25   8  22   5     0       5.552     0.291   0.000   0.000   0.297
 P1   N1 #6      C2 #11     C1       25   8  22  22     0    -110.765     0.280   0.000   0.000   0.297
 P1   N1 #6      C2 #11     H21      25   8  22   5     0     140.812     0.217   0.000   0.000   0.297
 P1   N1 #6      C2 #11     H22      25   8  22   5     0      -3.355     0.295   0.000   0.000   0.297
 P1   N2 #7      C3 #12     C4       25   8  22  22     0     114.318     0.290   0.000   0.000   0.297
 P1   N2 #7      C3 #12     H31      25   8  22   5     0    -136.697     0.244   0.000   0.000   0.297
 P1   N2 #7      C3 #12     H32      25   8  22   5     0       7.722     0.285   0.000   0.000   0.297
 P1   N2 #7      C4 #13     C3       25   8  22  22     0    -109.034     0.273   0.000   0.000   0.297
 P1   N2 #7      C4 #13     H41      25   8  22   5     0     142.196     0.208   0.000   0.000   0.297
 P1   N2 #7      C4 #13     H42      25   8  22   5     0      -2.389     0.296   0.000   0.000   0.297
 P1   N3 #8      C5 #14     N4       25  40   3   9     0    -161.705     0.384   0.000   3.900   0.000
 P1   N3 #8      C5 #14     C8       25  40   3   1     0      20.827     0.493   0.000   3.900   0.000
 P1   N3 #8      C7 #16     C6       25  40   1   1     0     172.878     0.009   0.000   0.000   0.250
 P1   N3 #8      C7 #16     H71      25  40   1   5     0      55.012     0.004   0.000   0.000   0.250
 P1   N3 #8      C7 #16     H72      25  40   1   5     0     -68.900     0.013   0.000   0.000   0.250
 N1   P1 #5      N2 #7      C3        8  25   8  22     0      56.695     0.002   0.000   0.000   0.316
 N1   P1 #5      N2 #7      C4        8  25   8  22     0     130.784     0.291   0.000   0.000   0.316
 N1   P1 #5      N3 #8      C5        8  25  40   3     0    -178.108     0.001   0.000   0.000   0.316
 N1   P1 #5      N3 #8      C7        8  25  40   1     0      31.409     0.146   0.000   0.000   0.316
 N1   C1 #10     C2 #11     H21       8  22  22   5     0     105.015     0.202   0.000   0.000   0.236
 N1   C1 #10     C2 #11     H22       8  22  22   5     0    -108.795     0.216   0.000   0.000   0.236
 N1   C2 #11     C1 #10     H11       8  22  22   5     0    -105.147     0.202   0.000   0.000   0.236
 N1   C2 #11     C1 #10     H12       8  22  22   5     0     107.960     0.213   0.000   0.000   0.236
 N2   P1 #5      N1 #6      C1        8  25   8  22     0    -172.394     0.012   0.000   0.000   0.316
 N2   P1 #5      N1 #6      C2        8  25   8  22     0     -97.392     0.218   0.000   0.000   0.316
 N2   P1 #5      N3 #8      C5        8  25  40   3     0      77.301     0.061   0.000   0.000   0.316
 N2   P1 #5      N3 #8      C7        8  25  40   1     0     -73.182     0.036   0.000   0.000   0.316
 N2   C3 #12     C4 #13     H41       8  22  22   5     0     104.979     0.201   0.000   0.000   0.236
 N2   C3 #12     C4 #13     H42       8  22  22   5     0    -109.752     0.219   0.000   0.000   0.236
 N2   C4 #13     C3 #12     H31       8  22  22   5     0    -104.588     0.200   0.000   0.000   0.236
 N2   C4 #13     C3 #12     H32       8  22  22   5     0     108.587     0.216   0.000   0.000   0.236
 N3   P1 #5      N1 #6      C1       40  25   8  22     0      83.466     0.105   0.000   0.000   0.316
 N3   P1 #5      N1 #6      C2       40  25   8  22     0     158.469     0.090   0.000   0.000   0.316
 N3   P1 #5      N2 #7      C3       40  25   8  22     0     161.503     0.068   0.000   0.000   0.316
 N3   P1 #5      N2 #7      C4       40  25   8  22     0    -124.409     0.312   0.000   0.000   0.316
 N3   C5 #14     N4 #9      C6       40   3   9   1     5      -0.898     0.003   0.000  12.000   0.000
 N3   C7 #16     C6 #15     N4       40   1   1   9     5     -15.587     1.402   0.200  -0.800   1.500
 N3   C7 #16     C6 #15     H61      40   1   1   5     0     103.057     0.245   0.000   0.000   0.300
 N3   C7 #16     C6 #15     H62      40   1   1   5     0    -136.281     0.249   0.000   0.000   0.300
 N4   C5 #14     N3 #8      C7        9   3  40   1     5      -9.593     0.100   0.000   3.600   0.000
 N4   C6 #15     C7 #16     H71       9   1   1   5     0     103.242     0.246   0.000   0.000   0.300
 N4   C6 #15     C7 #16     H72       9   1   1   5     0    -136.482     0.248   0.000   0.000   0.300
 C1   N1 #6      C2 #11     H21      22   8  22   5     0    -108.423     0.271   0.000   0.000   0.297
 C1   N1 #6      C2 #11     H22      22   8  22   5     0     107.410     0.266   0.000   0.000   0.297
 C2   N1 #6      C1 #10     H11      22   8  22   5     0     108.249     0.270   0.000   0.000   0.297
 C2   N1 #6      C1 #10     H12      22   8  22   5     0    -107.834     0.268   0.000   0.000   0.297
 C3   N2 #7      C4 #13     H41      22   8  22   5     0    -108.770     0.272   0.000   0.000   0.297
 C3   N2 #7      C4 #13     H42      22   8  22   5     0     106.645     0.262   0.000   0.000   0.297
 C4   N2 #7      C3 #12     H31      22   8  22   5     0     108.985     0.273   0.000   0.000   0.297
 C4   N2 #7      C3 #12     H32      22   8  22   5     0    -106.596     0.262   0.000   0.000   0.297
 C5   N3 #8      C7 #16     C6        3  40   1   1     5      15.087     0.253   0.000   0.000   0.297
 C5   N3 #8      C7 #16     H71       3  40   1   5     0    -102.779     0.203   0.000   0.000   0.250
 C5   N3 #8      C7 #16     H72       3  40   1   5     0     133.309     0.221   0.000   0.000   0.250
 C5   N4 #9      C6 #15     C7        3   9   1   1     5      10.593     0.000   0.000   0.000   0.000
 C5   N4 #9      C6 #15     H61       3   9   1   5     0    -109.344    -0.555   0.204  -0.335  -0.352
 C5   N4 #9      C6 #15     H62       3   9   1   5     0     131.637    -0.473   0.204  -0.335  -0.352
 C6   N4 #9      C5 #14     C8        1   9   3   1     0     176.857     0.048   0.000  16.000   0.000
 C7   N3 #8      C5 #14     C8        1  40   3   1     0     172.938     0.059   0.000   3.900   0.000
 H11  C1 #10     C2 #11     H21       5  22  22   5     0      -0.132     0.236   0.000   0.000   0.236
 H11  C1 #10     C2 #11     H22       5  22  22   5     0     146.058     0.142   0.000   0.000   0.236
 H12  C1 #10     C2 #11     H21       5  22  22   5     0    -147.025     0.136   0.000   0.000   0.236
 H12  C1 #10     C2 #11     H22       5  22  22   5     0      -0.835     0.236   0.000   0.000   0.236
 H31  C3 #12     C4 #13     H41       5  22  22   5     0       0.391     0.236   0.000   0.000   0.236
 H31  C3 #12     C4 #13     H42       5  22  22   5     0     145.660     0.145   0.000   0.000   0.236
 H32  C3 #12     C4 #13     H41       5  22  22   5     0    -146.434     0.140   0.000   0.000   0.236
 H32  C3 #12     C4 #13     H42       5  22  22   5     0      -1.165     0.236   0.000   0.000   0.236
 H61  C6 #15     C7 #16     H71       5   1   1   5     0    -138.114    -0.333   0.284  -1.386   0.314
 H61  C6 #15     C7 #16     H72       5   1   1   5     0     -17.837     0.397   0.284  -1.386   0.314
 H62  C6 #15     C7 #16     H71       5   1   1   5     0     -17.452     0.406   0.284  -1.386   0.314
 H62  C6 #15     C7 #16     H72       5   1   1   5     0     102.825    -0.953   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    15.3232


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    10.655    17.299    56.839   -39.539   -10.780     4.136

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #4      CL1 #1      5.531   -0.103    0.014   -0.117   11.686  4.441  0.248 
 S1 #4      CL2 #2      3.517    1.744    3.997   -2.252   18.284  4.441  0.248 
 S1 #4      CL3 #3      3.545    1.527    3.668   -2.140   18.141  4.441  0.248 
 P1 #5      CL2 #2      4.039   -0.250    0.182   -0.431  -35.067  3.930  0.258 
 P1 #5      CL3 #3      3.525   -0.048    1.000   -1.049  -40.109  3.930  0.258 
 N2 #7      CL3 #3      3.472    0.180    0.960   -0.780   15.967  4.059  0.141 
 N3 #8      CL1 #1      4.147   -0.132    0.086   -0.218   11.962  3.995  0.139 
 N3 #8      CL2 #2      3.427    0.161    0.918   -0.757   14.439  3.995  0.139 
 N3 #8      CL3 #3      3.379    0.251    1.079   -0.828   14.639  3.995  0.139 
 N4 #9      CL1 #1      2.867    3.240    5.427   -2.187   17.233  3.952  0.137 
 N4 #9      CL2 #2      3.602   -0.065    0.438   -0.502   13.764  3.952  0.137 
 N4 #9      CL3 #3      3.785   -0.127    0.237   -0.364   13.108  3.952  0.137 
 N4 #9      S1 #4       5.033   -0.069    0.017   -0.086   30.798  4.351  0.112 
 N4 #9      P1 #5       3.892   -0.131    0.088   -0.219  -65.473  3.762  0.137 
 N4 #9      N2 #7       4.324   -0.054    0.020   -0.074   30.852  3.917  0.071 
 C1 #10     S1 #4       3.459    0.965    2.109   -1.144    2.019  4.407  0.119 
 C1 #10     N2 #7       3.990   -0.070    0.074   -0.144    1.512  4.006  0.070 
 C1 #10     N3 #8       3.381    0.078    0.455   -0.376    2.119  3.938  0.070 
 C2 #11     S1 #4       3.421    1.142    2.370   -1.228    2.041  4.407  0.119 
 C2 #11     N2 #7       3.539    0.012    0.326   -0.314    1.702  4.006  0.070 
 C2 #11     N3 #8       3.965   -0.069    0.064   -0.133    1.811  3.938  0.070 
 C3 #12     CL3 #3      4.580   -0.093    0.026   -0.119    0.874  4.038  0.136 
 C3 #12     S1 #4       3.777    0.142    0.791   -0.649    1.851  4.407  0.119 
 C3 #12     N1 #6       3.084    0.762    1.525   -0.763    1.949  4.006  0.070 
 C3 #12     N3 #8       3.943   -0.070    0.069   -0.138    1.821  3.938  0.070 
 C3 #12     C1 #10      4.437   -0.050    0.017   -0.067    0.131  3.984  0.068 
 C3 #12     C2 #11      3.490    0.028    0.349   -0.321    0.165  3.984  0.068 
 C4 #13     CL3 #3      3.304    0.535    1.540   -1.005    1.206  4.038  0.136 
 C4 #13     S1 #4       3.457    0.974    2.123   -1.148    2.020  4.407  0.119 
 C4 #13     N1 #6       3.831   -0.064    0.123   -0.187    1.574  4.006  0.070 
 C4 #13     N3 #8       3.761   -0.063    0.125   -0.188    1.908  3.938  0.070 
 C4 #13     C2 #11      4.464   -0.049    0.015   -0.064    0.130  3.984  0.068 
 C5 #14     S1 #4       3.753    0.175    0.851   -0.676  -19.472  4.407  0.119 
 C5 #14     N1 #6       3.986   -0.070    0.075   -0.145  -15.818  4.006  0.070 
 C5 #14     N2 #7       3.405    0.109    0.512   -0.403  -18.478  4.006  0.070 
 C5 #14     C4 #13      4.292   -0.057    0.026   -0.083   -1.410  3.984  0.068 
 C6 #15     CL1 #1      4.334   -0.114    0.051   -0.165   -5.403  4.017  0.136 
 C6 #15     CL2 #2      4.680   -0.081    0.018   -0.100   -5.009  4.017  0.136 
 C6 #15     CL3 #3      4.868   -0.066    0.011   -0.077   -4.817  4.017  0.136 
 C6 #15     P1 #5       3.887   -0.130    0.113   -0.243   23.175  3.842  0.131 
 C6 #15     N1 #6       4.239   -0.062    0.031   -0.093  -11.120  3.984  0.070 
 C6 #15     N2 #7       4.329   -0.057    0.024   -0.081  -10.893  3.984  0.070 
 C7 #16     CL2 #2      4.691   -0.080    0.018   -0.098   -7.497  4.017  0.136 
 C7 #16     CL3 #3      4.605   -0.088    0.023   -0.111   -7.636  4.017  0.136 
 C7 #16     S1 #4       4.356   -0.117    0.130   -0.247  -14.130  4.393  0.117 
 C7 #16     N1 #6       2.757    2.794    4.297   -1.503  -19.123  3.984  0.070 
 C7 #16     N2 #7       3.146    0.516    1.163   -0.646  -16.795  3.984  0.070 
 C7 #16     C1 #10      3.509    0.006    0.305   -0.298   -1.446  3.961  0.068 
 C7 #16     C2 #11      4.193   -0.061    0.033   -0.093   -1.213  3.961  0.068 
 C7 #16     C3 #12      4.368   -0.052    0.019   -0.071   -1.165  3.961  0.068 
 C7 #16     C4 #13      4.529   -0.044    0.012   -0.056   -1.124  3.961  0.068 
 C8 #17     S1 #4       3.735    0.181    0.852   -0.672  -55.322  4.393  0.117 
 C8 #17     P1 #5       3.527   -0.075    0.383   -0.458   96.528  3.842  0.131 
 C8 #17     N2 #7       4.043   -0.069    0.058   -0.127  -44.099  3.984  0.070 
 C8 #17     C4 #13      4.460   -0.048    0.014   -0.062   -2.879  3.961  0.068 
 C8 #17     C6 #15      3.732   -0.059    0.134   -0.193   15.083  3.938  0.068 
 C8 #17     C7 #16      3.832   -0.066    0.096   -0.162   22.045  3.938  0.068 
 H11 #18    S1 #4       4.509   -0.032    0.014   -0.046   -4.933  4.182  0.037 
 H11 #18    P1 #5       3.598   -0.057    0.035   -0.092   10.166  3.449  0.061 
 H11 #18    C7 #16      3.668   -0.028    0.022   -0.050    3.296  3.599  0.028 
 H12 #19    S1 #4       3.048    0.833    1.412   -0.578   -7.259  4.182  0.037 
 H12 #19    P1 #5       2.887    0.143    0.528   -0.385   12.625  3.449  0.061 
 H12 #19    N3 #8       3.446   -0.029    0.045   -0.074   -6.602  3.563  0.030 
 H12 #19    C7 #16      3.885   -0.024    0.010   -0.034    3.115  3.599  0.028 
 H21 #20    S1 #4       4.460   -0.033    0.016   -0.049   -4.987  4.182  0.037 
 H21 #20    P1 #5       3.622   -0.056    0.032   -0.088   10.099  3.449  0.061 
 H21 #20    C3 #12      3.766   -0.026    0.017   -0.043   -0.366  3.633  0.027 
 H21 #20    H11 #18     2.523    0.034    0.159   -0.125    0.968  2.970  0.022 
 H21 #20    H12 #19     3.125   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H22 #21    S1 #4       2.984    1.071    1.735   -0.663   -7.414  4.182  0.037 
 H22 #21    P1 #5       2.930    0.096    0.447   -0.350   12.446  3.449  0.061 
 H22 #21    N2 #7       3.710   -0.027    0.024   -0.051   -5.156  3.667  0.028 
 H22 #21    C3 #12      3.504   -0.026    0.043   -0.070   -0.392  3.633  0.027 
 H22 #21    H11 #18     3.119   -0.020    0.011   -0.031    0.786  2.970  0.022 
 H22 #21    H12 #19     2.540    0.028    0.147   -0.119    0.962  2.970  0.022 
 H31 #22    P1 #5       3.568   -0.058    0.039   -0.097   10.250  3.449  0.061 
 H31 #22    N1 #6       3.679   -0.028    0.027   -0.054   -5.200  3.667  0.028 
 H32 #23    S1 #4       3.545    0.063    0.283   -0.219   -6.257  4.182  0.037 
 H32 #23    P1 #5       2.864    0.173    0.579   -0.406   12.727  3.449  0.061 
 H32 #23    N1 #6       2.945    0.154    0.385   -0.230   -6.475  3.667  0.028 
 H32 #23    C2 #11      2.891    0.178    0.420   -0.242   -0.474  3.633  0.027 
 H32 #23    H21 #20     3.149   -0.019    0.010   -0.029    1.038  2.970  0.022 
 H32 #23    H22 #21     2.689   -0.008    0.075   -0.082    1.212  2.970  0.022 
 H41 #24    CL3 #3      3.384   -0.025    0.168   -0.193   -2.805  3.713  0.053 
 H41 #24    S1 #4       4.414   -0.034    0.019   -0.053   -5.038  4.182  0.037 
 H41 #24    P1 #5       3.625   -0.056    0.032   -0.088   10.093  3.449  0.061 
 H41 #24    H31 #22     2.523    0.034    0.159   -0.125    0.968  2.970  0.022 
 H41 #24    H32 #23     3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H42 #25    CL3 #3      3.109    0.124    0.457   -0.334   -3.049  3.713  0.053 
 H42 #25    S1 #4       2.970    1.127    1.809   -0.682   -7.447  4.182  0.037 
 H42 #25    P1 #5       2.947    0.080    0.417   -0.337   12.374  3.449  0.061 
 H42 #25    H31 #22     3.109   -0.020    0.012   -0.032    0.788  2.970  0.022 
 H42 #25    H32 #23     2.504    0.043    0.174   -0.131    0.975  2.970  0.022 
 H61 #26    N3 #8       2.957    0.086    0.286   -0.200    0.000  3.563  0.030 
 H61 #26    C5 #14      2.910    0.160    0.392   -0.232    0.000  3.633  0.027 
 H62 #27    N3 #8       3.192   -0.005    0.117   -0.122    0.000  3.563  0.030 
 H62 #27    C5 #14      3.069    0.051    0.216   -0.164    0.000  3.633  0.027 
 H71 #28    P1 #5       2.843    0.204    0.629   -0.425    0.000  3.449  0.061 
 H71 #28    N1 #6       2.870    0.236    0.508   -0.272    0.000  3.667  0.028 
 H71 #28    N2 #7       2.763    0.406    0.753   -0.347    0.000  3.667  0.028 
 H71 #28    N4 #9       2.999    0.033    0.200   -0.167    0.000  3.489  0.031 
 H71 #28    C1 #10      3.920   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H71 #28    C3 #12      3.825   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H71 #28    C5 #14      2.933    0.139    0.359   -0.220    0.000  3.633  0.027 
 H71 #28    H61 #26     2.982   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H71 #28    H62 #27     2.309    0.202    0.423   -0.220    0.000  2.970  0.022 
 H72 #29    S1 #4       4.598   -0.029    0.011   -0.040    0.000  4.182  0.037 
 H72 #29    P1 #5       2.983    0.050    0.362   -0.312    0.000  3.449  0.061 
 H72 #29    N1 #6       2.519    1.196    1.822   -0.625    0.000  3.667  0.028 
 H72 #29    N2 #7       3.768   -0.027    0.020   -0.046    0.000  3.667  0.028 
 H72 #29    N4 #9       3.224   -0.020    0.084   -0.104    0.000  3.489  0.031 
 H72 #29    C1 #10      2.883    0.187    0.433   -0.246    0.000  3.633  0.027 
 H72 #29    C2 #11      3.804   -0.025    0.015   -0.041    0.000  3.633  0.027 
 H72 #29    C5 #14      3.157    0.018    0.155   -0.137    0.000  3.633  0.027 
 H72 #29    H11 #18     2.785   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H72 #29    H61 #26     2.298    0.218    0.445   -0.228    0.000  2.970  0.022 
 H72 #29    H62 #27     2.786   -0.017    0.048   -0.066    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOVHUT

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          11
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N11 #1        9    C21 #2        3    N21 #3       40    H121 #4      28
 H221 #5      28    N31 #6        9    C41 #7        1    N41 #8        8
 H414 #9      23    H241 #10     23    N51 #11      40    C61 #12       3
 C11_ #13      1    H1 #14        5    H2 #15       28    H3 #16        5
 H4 #17        5    H5 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N11 #1      N=C    C21 #2      C=N    N21 #3      NC=N   H121 #4     HNCN
 H221 #5     HNCN   N31 #6      N=C    C41 #7      CR     N41 #8      NR  
 H414 #9     HNR    H241 #10    HNR    N51 #11     NC=N   C61 #12     C=N 
 C11_ #13    CR     H1 #14      HC     H2 #15      HNCN   H3 #16      HC  
 H4 #17      HC     H5 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N11 #1    -0.661    C21 #2     0.711    N21 #3    -0.850    H121 #4    0.400
 H221 #5    0.400    N31 #6    -0.696    C41 #7     0.885    N41 #8    -0.990
 H414 #9    0.360    H241 #10   0.360    N51 #11   -0.819    C61 #12    0.439
 C11_ #13   0.061    H1 #14     0.000    H2 #15     0.400    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N11 #1     0.000    C21 #2     0.000    N21 #3     0.000    H121 #4    0.000
 H221 #5    0.000    N31 #6     0.000    C41 #7     0.000    N41 #8     0.000
 H414 #9    0.000    H241 #10   0.000    N51 #11    0.000    C61 #12    0.000
 C11_ #13   0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -294.74544
 
 Bond Stretching          0.70451
 Angle Bending           12.71432
 Out-of-Plane Bending    -1.33705
 Stretch-Bend             0.90493
 Bond Torsion
     Rotatable Bonds      4.90175
     Ring Bonds           2.12598
     Total Torsion        7.02773
 Nonbonded
     vdW Repulsion       20.96080
     vdW Attraction     -10.66490
     Net vdW             10.29590
 Electrostatic         -325.05577
 
     RMS gradient =  3.37E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N11 #1     C21 #2         9    3     1      1.362    1.364   -0.002     0.002     6.273
 N11 #1     C61 #12        9    3     0      1.292    1.290    0.002     0.004    10.077
 C21 #2     N21 #3         3   40     0      1.356    1.370   -0.014     0.090     6.110
 C21 #2     N31 #6         3    9     0      1.290    1.290    0.000     0.000    10.077
 N21 #3     H121 #4       40   28     0      1.011    1.018   -0.007     0.024     6.576
 N21 #3     H221 #5       40   28     0      1.011    1.018   -0.007     0.027     6.576
 N31 #6     C41 #7         9    1     0      1.441    1.458   -0.017     0.101     4.763
 C41 #7     N41 #8         1    8     0      1.440    1.451   -0.011     0.042     5.084
 C41 #7     N51 #11        1   40     0      1.419    1.446   -0.027     0.272     4.922
 C41 #7     H1 #14         1    5     0      1.098    1.093    0.005     0.008     4.766
 N41 #8     H414 #9        8   23     0      1.018    1.019   -0.001     0.000     6.490
 N41 #8     H241 #10       8   23     0      1.017    1.019   -0.002     0.001     6.490
 N51 #11    C61 #12       40    3     0      1.359    1.370   -0.011     0.058     6.110
 N51 #11    H2 #15        40   28     0      1.011    1.018   -0.007     0.025     6.576
 C61 #12    C11_ #13       3    1     0      1.505    1.492    0.013     0.049     4.190
 C11_ #13   H3 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11_ #13   H4 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11_ #13   H5 #18         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.7045


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C21  N11 #1     C61    3    9    3    1     117.065    111.488      5.577      0.789      1.204
 N11  C21 #2     N21    9    3   40    1     116.036    124.152     -8.116      1.553      1.018
 N11  C21 #2     N31    9    3    9    1     125.330    120.094      5.236      0.648      1.119
 N21  C21 #2     N31   40    3    9    0     118.617    128.078     -9.461      1.766      0.844
 C21  N21 #3     H121   3   40   28    0     112.065    114.808     -2.743      0.118      0.700
 C21  N21 #3     H221   3   40   28    0     112.330    114.808     -2.478      0.096      0.700
 H121 N21 #3     H221  28   40   28    0     114.569    109.160      5.409      0.346      0.560
 C21  N31 #6     C41    3    9    1    0     115.074    106.409      8.665      1.358      0.878
 N31  C41 #7     N41    9    1    8    0     106.248    114.080     -7.832      1.607      1.133
 N31  C41 #7     N51    9    1   40    0     113.754    116.728     -2.974      0.214      1.084
 N31  C41 #7     H1     9    1    5    0     107.577    109.894     -2.317      0.088      0.733
 N41  C41 #7     N51    8    1   40    0     115.007    123.962     -8.955      1.801      0.964
 N41  C41 #7     H1     8    1    5    0     106.073    110.297     -4.224      0.263      0.653
 N51  C41 #7     H1    40    1    5    0     107.702    109.870     -2.168      0.075      0.719
 C41  N41 #8     H414   1    8   23    0     104.724    109.062     -4.338      0.324      0.763
 C41  N41 #8     H241   1    8   23    0     104.350    109.062     -4.712      0.384      0.763
 H414 N41 #8     H241  23    8   23    0     103.995    105.998     -2.003      0.053      0.595
 C41  N51 #11    C61    1   40    3    0     114.862    118.319     -3.457      0.270      1.007
 C41  N51 #11    H2     1   40   28    0     113.142    112.374      0.768      0.009      0.689
 C61  N51 #11    H2     3   40   28    0     118.410    114.808      3.602      0.194      0.700
 N11  C61 #12    N51    9    3   40    0     122.315    128.078     -5.763      0.639      0.844
 N11  C61 #12    C11_   9    3    1    0     119.010    119.788     -0.778      0.013      0.978
 N51  C61 #12    C11_  40    3    1    0     118.659    118.457      0.202      0.001      0.979
 C61  C11_ #13   H3     3    1    5    0     109.060    108.385      0.675      0.006      0.650
 C61  C11_ #13   H4     3    1    5    0     110.567    108.385      2.182      0.067      0.650
 C61  C11_ #13   H5     3    1    5    0     109.875    108.385      1.490      0.031      0.650
 H3   C11_ #13   H4     5    1    5    0     109.137    108.836      0.301      0.001      0.516
 H3   C11_ #13   H5     5    1    5    0     109.063    108.836      0.227      0.001      0.516
 H4   C11_ #13   H5     5    1    5    0     109.114    108.836      0.278      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.7143


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C21  N11 #1     C61    3    9    3    1     117.065      5.577     -0.002     -0.010      0.300
 C61  N11 #1     C21    3    9    3    1     117.065      5.577      0.002      0.010      0.300
 N11  C21 #2     N21    9    3   40    1     116.036     -8.116     -0.002      0.014      0.300
 N21  C21 #2     N11   40    3    9    1     116.036     -8.116     -0.014      0.086      0.300
 N11  C21 #2     N31    9    3    9    1     125.330      5.236     -0.002     -0.009      0.300
 N31  C21 #2     N11    9    3    9    1     125.330      5.236      0.000     -0.001      0.300
 N21  C21 #2     N31   40    3    9    0     118.617     -9.461     -0.014      0.087      0.260
 N31  C21 #2     N21    9    3   40    0     118.617     -9.461      0.000      0.005      0.680
 C21  N21 #3     H121   3   40   28    0     112.065     -2.743     -0.014      0.022      0.228
 H121 N21 #3     C21   28   40    3    0     112.065     -2.743     -0.007      0.005      0.104
 C21  N21 #3     H221   3   40   28    0     112.330     -2.478     -0.014      0.020      0.228
 H221 N21 #3     C21   28   40    3    0     112.330     -2.478     -0.007      0.005      0.104
 H121 N21 #3     H221  28   40   28    0     114.569      5.409     -0.007     -0.009      0.094
 H221 N21 #3     H121  28   40   28    0     114.569      5.409     -0.007     -0.010      0.094
 C21  N31 #6     C41    3    9    1    0     115.074      8.665      0.000     -0.004      0.580
 C41  N31 #6     C21    1    9    3    0     115.074      8.665     -0.017     -0.120      0.326
 N31  C41 #7     N41    9    1    8    0     106.248     -7.832     -0.017      0.100      0.300
 N41  C41 #7     N31    8    1    9    0     106.248     -7.832     -0.011      0.063      0.300
 N31  C41 #7     N51    9    1   40    0     113.754     -2.974     -0.017      0.038      0.300
 N51  C41 #7     N31   40    1    9    0     113.754     -2.974     -0.027      0.060      0.300
 N31  C41 #7     H1     9    1    5    0     107.577     -2.317     -0.017      0.041      0.418
 H1   C41 #7     N31    5    1    9    0     107.577     -2.317      0.005     -0.001      0.040
 N41  C41 #7     N51    8    1   40    0     115.007     -8.955     -0.011      0.072      0.300
 N51  C41 #7     N41   40    1    8    0     115.007     -8.955     -0.027      0.182      0.300
 N41  C41 #7     H1     8    1    5    0     106.073     -4.224     -0.011      0.040      0.358
 H1   C41 #7     N41    5    1    8    0     106.073     -4.224      0.005     -0.001      0.027
 N51  C41 #7     H1    40    1    5    0     107.702     -2.168     -0.027      0.049      0.335
 H1   C41 #7     N51    5    1   40    0     107.702     -2.168      0.005     -0.001      0.023
 C41  N41 #8     H414   1    8   23    0     104.724     -4.338     -0.011      0.036      0.309
 H414 N41 #8     C41   23    8    1    0     104.724     -4.338     -0.001      0.001      0.135
 C41  N41 #8     H241   1    8   23    0     104.350     -4.712     -0.011      0.039      0.309
 H241 N41 #8     C41   23    8    1    0     104.350     -4.712     -0.002      0.003      0.135
 H414 N41 #8     H241  23    8   23    0     103.995     -2.003     -0.001      0.001      0.190
 H241 N41 #8     H414  23    8   23    0     103.995     -2.003     -0.002      0.002      0.190
 C41  N51 #11    C61    1   40    3    0     114.862     -3.457     -0.027      0.070      0.300
 C61  N51 #11    C41    3   40    1    0     114.862     -3.457     -0.011      0.030      0.300
 C41  N51 #11    H2     1   40   28    0     113.142      0.768     -0.027     -0.012      0.238
 H2   N51 #11    C41   28   40    1    0     113.142      0.768     -0.007     -0.001      0.091
 C61  N51 #11    H2     3   40   28    0     118.410      3.602     -0.011     -0.023      0.228
 H2   N51 #11    C61   28   40    3    0     118.410      3.602     -0.007     -0.007      0.104
 N11  C61 #12    N51    9    3   40    0     122.315     -5.763      0.002     -0.023      0.680
 N51  C61 #12    N11   40    3    9    0     122.315     -5.763     -0.011      0.043      0.260
 N11  C61 #12    C11_   9    3    1    0     119.010     -0.778      0.002     -0.001      0.300
 C11_ C61 #12    N11    1    3    9    0     119.010     -0.778      0.013     -0.008      0.300
 N51  C61 #12    C11_  40    3    1    0     118.659      0.202     -0.011     -0.002      0.300
 C11_ C61 #12    N51    1    3   40    0     118.659      0.202      0.013      0.002      0.300
 C61  C11_ #13   H3     3    1    5    0     109.060      0.675      0.013      0.003      0.157
 H3   C11_ #13   C61    5    1    3    0     109.060      0.675      0.001      0.000      0.115
 C61  C11_ #13   H4     3    1    5    0     110.567      2.182      0.013      0.011      0.157
 H4   C11_ #13   C61    5    1    3    0     110.567      2.182      0.000      0.000      0.115
 C61  C11_ #13   H5     3    1    5    0     109.875      1.490      0.013      0.008      0.157
 H5   C11_ #13   C61    5    1    3    0     109.875      1.490      0.001      0.000      0.115
 H3   C11_ #13   H4     5    1    5    0     109.137      0.301      0.001      0.000      0.115
 H4   C11_ #13   H3     5    1    5    0     109.137      0.301      0.000      0.000      0.115
 H3   C11_ #13   H5     5    1    5    0     109.063      0.227      0.001      0.000      0.115
 H5   C11_ #13   H3     5    1    5    0     109.063      0.227      0.001      0.000      0.115
 H4   C11_ #13   H5     5    1    5    0     109.114      0.278      0.000      0.000      0.115
 H5   C11_ #13   H4     5    1    5    0     109.114      0.278      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9049


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N11  C21  N21  N31 #6         9  3 40  9         1.217       0.004      0.130
 N11  C21  N31  N21 #3         9  3  9 40        -1.340       0.005      0.130
 N21  C21  N31  N11 #1        40  3  9  9         1.245       0.004      0.130
 C21  N21  H121 H221 #5        3 40 28 28        44.568      -0.305     -0.007
 C21  N21  H221 H121 #4        3 40 28 28       -44.675      -0.306     -0.007
 H121 N21  H221 C21 #2        28 40 28  3        45.652      -0.320     -0.007
 C41  N41  H414 H241 #10       1  8 23 23        66.362       0.000      0.000
 C41  N41  H241 H414 #9        1  8 23 23       -66.141       0.000      0.000
 H414 N41  H241 C41 #7        23  8 23  1        65.940       0.000      0.000
 C41  N51  C61  H2 #15         1 40  3 28        36.056      -0.142     -0.005
 C41  N51  H2   C61 #12        1 40 28  3       -35.503      -0.138     -0.005
 C61  N51  H2   C41 #7         3 40 28  1        37.383      -0.153     -0.005
 N11  C61  N51  C11_ #13       9  3 40  1        -1.308       0.005      0.130
 N11  C61  C11_ N51 #11        9  3  1 40         1.264       0.005      0.130
 N51  C61  C11_ N11 #1        40  3  1  9        -1.259       0.005      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.3371


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N11  C21 #2     N21 #3     H121      9   3  40  28     2     -24.407     0.615   0.000   3.600   0.000
 N11  C21 #2     N21 #3     H221      9   3  40  28     2    -155.062     0.640   0.000   3.600   0.000
 N11  C21 #2     N31 #6     C41       9   3   9   1     0      -3.838     0.072   0.000  16.000   0.000
 N11  C61 #12    N51 #11    C41       9   3  40   1     0      23.280     0.609   0.000   3.900   0.000
 N11  C61 #12    N51 #11    H2        9   3  40  28     0     161.278     0.397   1.496   4.369  -0.417
 N11  C61 #12    C11_ #13   H3        9   3   1   5     0    -102.595     0.623   0.000   0.400   0.300
 N11  C61 #12    C11_ #13   H4        9   3   1   5     0      17.412     0.278   0.000   0.400   0.300
 N11  C61 #12    C11_ #13   H5        9   3   1   5     0     137.911     0.418   0.000   0.400   0.300
 C21  N11 #1     C61 #12    N51       3   9   3  40     0       3.100     0.047   0.000  16.000   0.000
 C21  N11 #1     C61 #12    C11_      3   9   3   1     0    -178.396     0.013   0.000  16.000   0.000
 C21  N31 #6     C41 #7     N41       3   9   1   8     0     157.349     0.000   0.000   0.000   0.000
 C21  N31 #6     C41 #7     N51       3   9   1  40     0      29.808     0.000   0.000   0.000   0.000
 C21  N31 #6     C41 #7     H1        3   9   1   5     0     -89.395    -0.402   0.204  -0.335  -0.352
 N21  C21 #2     N11 #1     C61      40   3   9   3     1     164.778     0.124   0.000   1.800   0.000
 N21  C21 #2     N31 #6     C41      40   3   9   1     0     177.688     0.029  -0.758  18.216  -0.188
 H121 N21 #3     C21 #2     N31      28  40   3   9     0     154.207     0.739   1.496   4.369  -0.417
 H221 N21 #3     C21 #2     N31      28  40   3   9     0      23.552     1.854   1.496   4.369  -0.417
 N31  C21 #2     N11 #1     C61       9   3   9   3     1     -13.731     0.101   0.000   1.800   0.000
 N31  C41 #7     N41 #8     H414      9   1   8  23     0      45.749    -0.087   0.000  -0.300   0.500
 N31  C41 #7     N41 #8     H241      9   1   8  23     0     -63.237    -0.236   0.000  -0.300   0.500
 N31  C41 #7     N51 #11    C61       9   1  40   3     0     -39.111     0.068   0.000   0.000   0.250
 N31  C41 #7     N51 #11    H2        9   1  40  28     0    -179.314     0.000   0.000   0.000   0.250
 C41  N51 #11    C61 #12    C11_      1  40   3   1     0    -155.230     0.685   0.000   3.900   0.000
 N41  C41 #7     N51 #11    C61       8   1  40   3     0    -161.973     0.052   0.000   0.000   0.250
 N41  C41 #7     N51 #11    H2        8   1  40  28     0      57.824     0.001   0.000   0.000   0.250
 H414 N41 #8     C41 #7     N51      23   8   1  40     0     172.542     0.014   0.000  -0.300   0.500
 H414 N41 #8     C41 #7     H1       23   8   1   5     0     -68.539    -0.467  -0.152  -0.440   0.357
 H241 N41 #8     C41 #7     N51      23   8   1  40     0      63.556    -0.236   0.000  -0.300   0.500
 H241 N41 #8     C41 #7     H1       23   8   1   5     0    -177.525     0.001  -0.152  -0.440   0.357
 N51  C61 #12    C11_ #13   H3       40   3   1   5     0      75.965     0.426   0.000   0.400   0.300
 N51  C61 #12    C11_ #13   H4       40   3   1   5     0    -164.029     0.080   0.000   0.400   0.300
 N51  C61 #12    C11_ #13   H5       40   3   1   5     0     -43.529     0.242   0.000   0.400   0.300
 C61  N51 #11    C41 #7     H1        3  40   1   5     0      80.020     0.063   0.000   0.000   0.250
 C11_ C61 #12    N51 #11    H2        1   3  40  28     0     -17.232     0.342   0.000   3.900   0.000
 H1   C41 #7     N51 #11    H2        5   1  40  28     0     -60.183    -0.073   0.000  -0.097   0.203

   TOTAL TORSION STRAIN ENERGY =     7.0277


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -309.858    10.296    20.961   -10.665  -325.056     4.902

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H121 #4    N11 #1      2.394   -0.014    0.041   -0.055  -26.943  2.561  0.018 
 N31 #6     H221 #5     2.403   -0.014    0.039   -0.054  -28.269  2.561  0.018 
 C41 #7     N11 #1      2.696    2.558    3.980   -1.422  -53.060  3.867  0.069 
 C41 #7     N21 #3      3.567   -0.033    0.223   -0.256  -51.797  3.914  0.070 
 N41 #8     N11 #1      4.041   -0.068    0.048   -0.116   53.121  3.917  0.071 
 N41 #8     C21 #2      3.460    0.062    0.424   -0.363  -49.940  4.006  0.070 
 N41 #8     N21 #3      4.554   -0.046    0.012   -0.057   60.691  3.962  0.072 
 H414 #9    C21 #2      3.606   -0.026    0.010   -0.036   23.246  3.299  0.033 
 H414 #9    N31 #6      2.324   -0.007    0.059   -0.066  -26.282  2.561  0.018 
 H241 #10   C21 #2      3.510   -0.029    0.015   -0.044   23.876  3.299  0.033 
 H241 #10   N31 #6      2.460   -0.016    0.029   -0.046  -24.866  2.561  0.018 
 N51 #11    C21 #2      2.640    3.851    5.687   -1.836  -53.924  3.938  0.070 
 N51 #11    N21 #3      3.975   -0.071    0.055   -0.125   57.446  3.890  0.072 
 N51 #11    H241 #10    2.598   -0.017    0.018   -0.035  -27.731  2.602  0.017 
 C61 #12    N21 #3      3.463    0.021    0.343   -0.322  -26.456  3.938  0.070 
 C61 #12    H121 #4     3.614   -0.026    0.010   -0.036   15.916  3.299  0.033 
 C61 #12    N31 #6      2.710    2.582    4.009   -1.427  -27.570  3.892  0.069 
 C61 #12    N41 #8      3.611   -0.020    0.255   -0.275  -29.566  4.006  0.070 
 C11_ #13   C21 #2      3.657   -0.043    0.185   -0.228    2.914  3.961  0.068 
 C11_ #13   N31 #6      4.213   -0.056    0.023   -0.079   -3.307  3.867  0.069 
 C11_ #13   C41 #7      3.695   -0.054    0.151   -0.205    3.590  3.938  0.068 
 H1 #14     N11 #1      3.074    0.007    0.149   -0.142    0.000  3.489  0.031 
 H1 #14     C21 #2      2.795    0.301    0.602   -0.300    0.000  3.633  0.027 
 H1 #14     H414 #9     2.310    0.066    0.211   -0.145    0.000  2.792  0.021 
 H1 #14     H241 #10    2.854   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H1 #14     C61 #12     2.751    0.377    0.709   -0.333    0.000  3.633  0.027 
 H2 #15     N41 #8      2.675   -0.017    0.015   -0.032  -36.189  2.657  0.017 
 H2 #15     C11_ #13    2.618    0.201    0.484   -0.284    2.278  3.276  0.033 
 H2 #15     H1 #14      2.369    0.035    0.157   -0.123    0.000  2.792  0.021 
 H3 #16     N11 #1      3.008    0.029    0.193   -0.164    0.000  3.489  0.031 
 H3 #16     N51 #11     2.865    0.161    0.406   -0.245    0.000  3.563  0.030 
 H3 #16     H2 #15      2.771   -0.021    0.023   -0.044    0.000  2.792  0.021 
 H4 #17     N11 #1      2.539    0.708    1.195   -0.487    0.000  3.489  0.031 
 H4 #17     C21 #2      3.887   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H4 #17     N51 #11     3.357   -0.025    0.063   -0.088    0.000  3.563  0.030 
 H5 #18     N11 #1      3.214   -0.019    0.087   -0.107    0.000  3.489  0.031 
 H5 #18     N51 #11     2.663    0.484    0.875   -0.391    0.000  3.563  0.030 
 H5 #18     H2 #15      2.574   -0.013    0.059   -0.072    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOVJIJ

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3         7    C1 #4        22
 C2 #5         3    C3 #6         2    C4 #7         2    C5 #8        22
 C6 #9         1    C7 #10       22    C8 #11        1    C9 #12        3
 C10 #13       1    H1 #14        5    H4 #15        5    H5 #16        5
 H61 #17       5    H62 #18       5    H63 #19       5    H81 #20       5
 H82 #21       5    H83 #22       5    H101 #23      5    H102 #24      5
 H103 #25      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       OC=O   O3 #3       O=CO   C1 #4       CR3R
 C2 #5       C=OR   C3 #6       C=C    C4 #7       C=C    C5 #8       CR3R
 C6 #9       CR     C7 #10      CR3R   C8 #11      CR     C9 #12      COO 
 C10 #13     CR     H1 #14      HC     H4 #15      HC     H5 #16      HC  
 H61 #17     HC     H62 #18     HC     H63 #19     HC     H81 #20     HC  
 H82 #21     HC     H83 #22     HC     H101 #23    HC     H102 #24    HC  
 H103 #25    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.298    O3 #3     -0.570    C1 #4     -0.100
 C2 #5      0.556    C3 #6     -0.124    C4 #7     -0.190    C5 #8     -0.060
 C6 #9      0.138    C7 #10     0.053    C8 #11     0.095    C9 #12     0.659
 C10 #13    0.061    H1 #14     0.100    H4 #15     0.150    H5 #16     0.100
 H61 #17    0.000    H62 #18    0.000    H63 #19    0.000    H81 #20    0.000
 H82 #21    0.000    H83 #22    0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    H1 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H61 #17    0.000    H62 #18    0.000    H63 #19    0.000    H81 #20    0.000
 H82 #21    0.000    H83 #22    0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.56614
 
 Bond Stretching          1.12223
 Angle Bending           16.19536
 Out-of-Plane Bending     0.00669
 Stretch-Bend            -1.02763
 Bond Torsion
     Rotatable Bonds     -1.61385
     Ring Bonds           4.76845
     Total Torsion        3.15460
 Nonbonded
     vdW Repulsion       25.03197
     vdW Attraction     -17.84235
     Net vdW              7.18963
 Electrostatic           -4.07473
 
     RMS gradient =  2.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #5          7    3     0      1.217    1.222   -0.005     0.024    12.950
 O2 #2      C7 #10         6   22     0      1.451    1.433    0.018     0.100     4.556
 O2 #2      C9 #12         6    3     0      1.365    1.355    0.010     0.040     5.801
 O3 #3      C9 #12         7    3     0      1.223    1.222    0.001     0.001    12.950
 C1 #4      C2 #5         22    3     0      1.487    1.465    0.022     0.157     4.593
 C1 #4      C5 #8         22   22     0      1.529    1.499    0.030     0.242     3.969
 C1 #4      C7 #10        22   22     0      1.512    1.499    0.013     0.044     3.969
 C1 #4      H1 #14        22    5     0      1.082    1.082    0.000     0.000     5.191
 C2 #5      C3 #6          3    2     1      1.484    1.468    0.016     0.080     4.565
 C3 #6      C4 #7          2    2     0      1.344    1.333    0.011     0.082     9.505
 C3 #6      C6 #9          2    1     0      1.477    1.482   -0.005     0.009     4.539
 C4 #7      C5 #8          2   22     0      1.471    1.448    0.023     0.173     4.926
 C4 #7      H4 #15         2    5     0      1.084    1.083    0.001     0.000     5.170
 C5 #8      C7 #10        22   22     0      1.512    1.499    0.013     0.048     3.969
 C5 #8      H5 #16        22    5     0      1.083    1.082    0.001     0.000     5.191
 C6 #9      H61 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #9      H62 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H63 #19        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #10     C8 #11        22    1     0      1.501    1.482    0.019     0.106     4.286
 C8 #11     H81 #20        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #11     H82 #21        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #11     H83 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #12     C10 #13        3    1     0      1.498    1.492    0.006     0.010     4.190
 C10 #13    H101 #23       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #13    H102 #24       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #13    H103 #25       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.1222


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   O2 #2      C9    22    6    3    0     117.850    113.491      4.359      0.536      1.328
 C2   C1 #4      C5     3   22   22    0     105.727    119.252    -13.525      3.779      0.861
 C2   C1 #4      C7     3   22   22    0     123.444    119.252      4.192      0.322      0.861
 C2   C1 #4      H1     3   22    5    0     115.909    116.738     -0.829      0.008      0.559
 C5   C1 #4      C7    22   22   22    3      59.643     60.000     -0.357      0.000      0.171
 C5   C1 #4      H1    22   22    5    0     118.207    117.875      0.332      0.001      0.583
 C7   C1 #4      H1    22   22    5    0     118.550    117.875      0.675      0.006      0.583
 O1   C2 #5      C1     7    3   22    0     124.355    121.851      2.504      0.148      1.093
 O1   C2 #5      C3     7    3    2    1     126.630    122.623      4.007      0.320      0.936
 C1   C2 #5      C3    22    3    2    1     109.013    113.027     -4.014      0.352      0.969
 C2   C3 #6      C4     3    2    2    1     106.277    111.297     -5.020      0.312      0.545
 C2   C3 #6      C6     3    2    1    1     122.783    116.104      6.679      0.651      0.698
 C4   C3 #6      C6     2    2    1    0     130.919    122.141      8.778      1.066      0.672
 C3   C4 #7      C5     2    2   22    0     115.894    126.820    -10.926      2.279      0.809
 C3   C4 #7      H4     2    2    5    0     123.291    121.004      2.287      0.060      0.535
 C5   C4 #7      H4    22    2    5    0     120.813    120.000      0.813      0.008      0.534
 C1   C5 #8      C4    22   22    2    0     103.047    118.260    -15.213      4.939      0.880
 C1   C5 #8      C7    22   22   22    3      59.608     60.000     -0.392      0.001      0.171
 C1   C5 #8      H5    22   22    5    0     118.108    117.875      0.233      0.001      0.583
 C4   C5 #8      C7     2   22   22    0     122.888    118.260      4.628      0.400      0.880
 C4   C5 #8      H5     2   22    5    0     116.539    115.869      0.670      0.006      0.573
 C7   C5 #8      H5    22   22    5    0     119.285    117.875      1.410      0.025      0.583
 C3   C6 #9      H61    2    1    5    0     110.527    110.292      0.235      0.001      0.632
 C3   C6 #9      H62    2    1    5    0     111.324    110.292      1.032      0.015      0.632
 C3   C6 #9      H63    2    1    5    0     110.581    110.292      0.289      0.001      0.632
 H61  C6 #9      H62    5    1    5    0     107.944    108.836     -0.892      0.009      0.516
 H61  C6 #9      H63    5    1    5    0     108.435    108.836     -0.401      0.002      0.516
 H62  C6 #9      H63    5    1    5    0     107.920    108.836     -0.916      0.010      0.516
 O2   C7 #10     C1     6   22   22    0     113.857    115.942     -2.085      0.109      1.124
 O2   C7 #10     C5     6   22   22    0     116.159    115.942      0.217      0.001      1.124
 O2   C7 #10     C8     6   22    1    0     113.047    113.545     -0.498      0.006      1.179
 C1   C7 #10     C5    22   22   22    3      60.749     60.000      0.749      0.002      0.171
 C1   C7 #10     C8    22   22    1    0     120.509    118.246      2.263      0.096      0.871
 C5   C7 #10     C8    22   22    1    0     122.815    118.246      4.569      0.386      0.871
 C7   C8 #11     H81   22    1    5    0     109.829    110.380     -0.551      0.004      0.618
 C7   C8 #11     H82   22    1    5    0     110.488    110.380      0.108      0.000      0.618
 C7   C8 #11     H83   22    1    5    0     113.530    110.380      3.150      0.131      0.618
 H81  C8 #11     H82    5    1    5    0     107.955    108.836     -0.881      0.009      0.516
 H81  C8 #11     H83    5    1    5    0     107.436    108.836     -1.400      0.022      0.516
 H82  C8 #11     H83    5    1    5    0     107.400    108.836     -1.436      0.024      0.516
 O2   C9 #12     O3     6    3    7    0     125.664    124.425      1.239      0.039      1.155
 O2   C9 #12     C10    6    3    1    0     109.833    109.716      0.117      0.000      1.043
 O3   C9 #12     C10    7    3    1    0     124.502    124.410      0.092      0.000      0.938
 C9   C10 #13    H101   3    1    5    0     109.814    108.385      1.429      0.029      0.650
 C9   C10 #13    H102   3    1    5    0     109.344    108.385      0.959      0.013      0.650
 C9   C10 #13    H103   3    1    5    0     109.835    108.385      1.450      0.030      0.650
 H101 C10 #13    H102   5    1    5    0     108.647    108.836     -0.189      0.000      0.516
 H101 C10 #13    H103   5    1    5    0     110.656    108.836      1.820      0.037      0.516
 H102 C10 #13    H103   5    1    5    0     108.512    108.836     -0.324      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.1954


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   O2 #2      C9    22    6    3    0     117.850      4.359      0.018      0.059      0.300
 C9   O2 #2      C7     3    6   22    0     117.850      4.359      0.010      0.032      0.300
 C2   C1 #4      C5     3   22   22    0     105.727    -13.525      0.022     -0.227      0.300
 C5   C1 #4      C2    22   22    3    0     105.727    -13.525      0.030     -0.305      0.300
 C2   C1 #4      C7     3   22   22    0     123.444      4.192      0.022      0.070      0.300
 C7   C1 #4      C2    22   22    3    0     123.444      4.192      0.013      0.040      0.300
 C2   C1 #4      H1     3   22    5    0     115.909     -0.829      0.022     -0.014      0.300
 H1   C1 #4      C2     5   22    3    0     115.909     -0.829      0.000      0.000      0.100
 C5   C1 #4      H1    22   22    5    0     118.207      0.332      0.030      0.003      0.108
 H1   C1 #4      C5     5   22   22    0     118.207      0.332      0.000      0.000      0.181
 C7   C1 #4      H1    22   22    5    0     118.550      0.675      0.013      0.002      0.108
 H1   C1 #4      C7     5   22   22    0     118.550      0.675      0.000      0.000      0.181
 O1   C2 #5      C1     7    3   22    0     124.355      2.504     -0.005     -0.009      0.300
 C1   C2 #5      O1    22    3    7    0     124.355      2.504      0.022      0.042      0.300
 O1   C2 #5      C3     7    3    2    1     126.630      4.007     -0.005     -0.040      0.794
 C3   C2 #5      O1     2    3    7    1     126.630      4.007      0.016      0.034      0.214
 C1   C2 #5      C3    22    3    2    1     109.013     -4.014      0.022     -0.067      0.300
 C3   C2 #5      C1     2    3   22    1     109.013     -4.014      0.016     -0.048      0.300
 C2   C3 #6      C4     3    2    2    2     106.277     -5.020      0.016     -0.022      0.112
 C4   C3 #6      C2     2    2    3    2     106.277     -5.020      0.011     -0.022      0.155
 C2   C3 #6      C6     3    2    1    2     122.783      6.679      0.016      0.078      0.292
 C6   C3 #6      C2     1    2    3    2     122.783      6.679     -0.005     -0.022      0.244
 C4   C3 #6      C6     2    2    1    0     130.919      8.778      0.011      0.051      0.207
 C6   C3 #6      C4     1    2    2    0     130.919      8.778     -0.005     -0.024      0.203
 C3   C4 #7      C5     2    2   22    0     115.894    -10.926      0.011     -0.091      0.300
 C5   C4 #7      C3    22    2    2    0     115.894    -10.926      0.023     -0.186      0.300
 C3   C4 #7      H4     2    2    5    0     123.291      2.287      0.011      0.013      0.207
 H4   C4 #7      C3     5    2    2    0     123.291      2.287      0.001      0.001      0.157
 C5   C4 #7      H4    22    2    5    0     120.813      0.813      0.023      0.014      0.300
 H4   C4 #7      C5     5    2   22    0     120.813      0.813      0.001      0.000      0.100
 C1   C5 #8      C4    22   22    2    0     103.047    -15.213      0.030     -0.344      0.300
 C4   C5 #8      C1     2   22   22    0     103.047    -15.213      0.023     -0.259      0.300
 C1   C5 #8      H5    22   22    5    0     118.108      0.233      0.030      0.002      0.108
 H5   C5 #8      C1     5   22   22    0     118.108      0.233      0.001      0.000      0.181
 C4   C5 #8      C7     2   22   22    0     122.888      4.628      0.023      0.079      0.300
 C7   C5 #8      C4    22   22    2    0     122.888      4.628      0.013      0.046      0.300
 C4   C5 #8      H5     2   22    5    0     116.539      0.670      0.023      0.011      0.300
 H5   C5 #8      C4     5   22    2    0     116.539      0.670      0.001      0.000      0.100
 C7   C5 #8      H5    22   22    5    0     119.285      1.410      0.013      0.005      0.108
 H5   C5 #8      C7     5   22   22    0     119.285      1.410      0.001      0.001      0.181
 C3   C6 #9      H61    2    1    5    0     110.527      0.235     -0.005     -0.001      0.234
 H61  C6 #9      C3     5    1    2    0     110.527      0.235      0.001      0.000      0.088
 C3   C6 #9      H62    2    1    5    0     111.324      1.032     -0.005     -0.003      0.234
 H62  C6 #9      C3     5    1    2    0     111.324      1.032      0.002      0.000      0.088
 C3   C6 #9      H63    2    1    5    0     110.581      0.289     -0.005     -0.001      0.234
 H63  C6 #9      C3     5    1    2    0     110.581      0.289      0.001      0.000      0.088
 H61  C6 #9      H62    5    1    5    0     107.944     -0.892      0.001      0.000      0.115
 H62  C6 #9      H61    5    1    5    0     107.944     -0.892      0.002      0.000      0.115
 H61  C6 #9      H63    5    1    5    0     108.435     -0.401      0.001      0.000      0.115
 H63  C6 #9      H61    5    1    5    0     108.435     -0.401      0.001      0.000      0.115
 H62  C6 #9      H63    5    1    5    0     107.920     -0.916      0.002      0.000      0.115
 H63  C6 #9      H62    5    1    5    0     107.920     -0.916      0.001      0.000      0.115
 O2   C7 #10     C1     6   22   22    0     113.857     -2.085      0.018     -0.028      0.300
 C1   C7 #10     O2    22   22    6    0     113.857     -2.085      0.013     -0.020      0.300
 O2   C7 #10     C5     6   22   22    0     116.159      0.217      0.018      0.003      0.300
 C5   C7 #10     O2    22   22    6    0     116.159      0.217      0.013      0.002      0.300
 O2   C7 #10     C8     6   22    1    0     113.047     -0.498      0.018     -0.007      0.300
 C8   C7 #10     O2     1   22    6    0     113.047     -0.498      0.019     -0.007      0.300
 C1   C7 #10     C8    22   22    1    0     120.509      2.263      0.013      0.003      0.039
 C8   C7 #10     C1     1   22   22    0     120.509      2.263      0.019      0.021      0.199
 C5   C7 #10     C8    22   22    1    0     122.815      4.569      0.013      0.006      0.039
 C8   C7 #10     C5     1   22   22    0     122.815      4.569      0.019      0.043      0.199
 C7   C8 #11     H81   22    1    5    0     109.829     -0.551      0.019     -0.007      0.267
 H81  C8 #11     C7     5    1   22    0     109.829     -0.551      0.002      0.000      0.055
 C7   C8 #11     H82   22    1    5    0     110.488      0.108      0.019      0.001      0.267
 H82  C8 #11     C7     5    1   22    0     110.488      0.108      0.001      0.000      0.055
 C7   C8 #11     H83   22    1    5    0     113.530      3.150      0.019      0.040      0.267
 H83  C8 #11     C7     5    1   22    0     113.530      3.150      0.000      0.000      0.055
 H81  C8 #11     H82    5    1    5    0     107.955     -0.881      0.002     -0.001      0.115
 H82  C8 #11     H81    5    1    5    0     107.955     -0.881      0.001      0.000      0.115
 H81  C8 #11     H83    5    1    5    0     107.436     -1.400      0.002     -0.001      0.115
 H83  C8 #11     H81    5    1    5    0     107.436     -1.400      0.000      0.000      0.115
 H82  C8 #11     H83    5    1    5    0     107.400     -1.436      0.001     -0.001      0.115
 H83  C8 #11     H82    5    1    5    0     107.400     -1.436      0.000      0.000      0.115
 O2   C9 #12     O3     6    3    7    0     125.664      1.239      0.010      0.015      0.494
 O3   C9 #12     O2     7    3    6    0     125.664      1.239      0.001      0.002      0.578
 O2   C9 #12     C10    6    3    1    0     109.833      0.117      0.010      0.002      0.732
 C10  C9 #12     O2     1    3    6    0     109.833      0.117      0.006      0.001      0.338
 O3   C9 #12     C10    7    3    1    0     124.502      0.092      0.001      0.000      0.856
 C10  C9 #12     O3     1    3    7    0     124.502      0.092      0.006      0.000      0.154
 C9   C10 #13    H101   3    1    5    0     109.814      1.429      0.006      0.003      0.157
 H101 C10 #13    C9     5    1    3    0     109.814      1.429      0.000      0.000      0.115
 C9   C10 #13    H102   3    1    5    0     109.344      0.959      0.006      0.002      0.157
 H102 C10 #13    C9     5    1    3    0     109.344      0.959      0.001      0.000      0.115
 C9   C10 #13    H103   3    1    5    0     109.835      1.450      0.006      0.003      0.157
 H103 C10 #13    C9     5    1    3    0     109.835      1.450      0.000      0.000      0.115
 H101 C10 #13    H102   5    1    5    0     108.647     -0.189      0.000      0.000      0.115
 H102 C10 #13    H101   5    1    5    0     108.647     -0.189      0.001      0.000      0.115
 H101 C10 #13    H103   5    1    5    0     110.656      1.820      0.000      0.000      0.115
 H103 C10 #13    H101   5    1    5    0     110.656      1.820      0.000      0.000      0.115
 H102 C10 #13    H103   5    1    5    0     108.512     -0.324      0.001      0.000      0.115
 H103 C10 #13    H102   5    1    5    0     108.512     -0.324      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0276


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   C1   C3 #6          7  3 22  2        -0.429       0.001      0.130
 O1   C2   C3   C1 #4          7  3  2 22         0.441       0.001      0.130
 C1   C2   C3   O1 #1         22  3  2  7        -0.375       0.000      0.130
 C2   C3   C4   C6 #9          3  2  2  1         1.252       0.001      0.026
 C2   C3   C6   C4 #7          3  2  1  2        -1.430       0.001      0.026
 C4   C3   C6   C2 #5          2  2  1  3         1.591       0.001      0.026
 C3   C4   C5   H4 #15         2  2 22  5        -0.384       0.000      0.020
 C3   C4   H4   C5 #8          2  2  5 22         0.413       0.000      0.020
 C5   C4   H4   C3 #6         22  2  5  2        -0.402       0.000      0.020
 O2   C9   O3   C10 #13        6  3  7  1         0.422       0.001      0.141
 O2   C9   C10  O3 #3          6  3  1  7        -0.365       0.000      0.141
 O3   C9   C10  O2 #2          7  3  1  6         0.416       0.001      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0067


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #5      C1 #4      C5        7   3  22  22     0    -178.697     0.001   0.000   0.400   0.400
 O1   C2 #5      C1 #4      C7        7   3  22  22     0    -115.009     0.722   0.000   0.400   0.400
 O1   C2 #5      C1 #4      H1        7   3  22   5     0      48.248     0.259   0.000   0.400   0.400
 O1   C2 #5      C3 #6      C4        7   3   2   2     1     178.358     0.002   0.362   1.978   0.000
 O1   C2 #5      C3 #6      C6        7   3   2   1     1      -0.152    -0.719  -0.401   2.028  -0.318
 O2   C7 #10     C1 #4      C2        6  22  22   3     0     162.848     0.044   0.000   0.000   0.236
 O2   C7 #10     C1 #4      C5        6  22  22  22     0    -107.747     0.213   0.000   0.000   0.236
 O2   C7 #10     C1 #4      H1        6  22  22   5     0       0.006     0.236   0.000   0.000   0.236
 O2   C7 #10     C5 #8      C1        6  22  22  22     0     103.968     0.197   0.000   0.000   0.236
 O2   C7 #10     C5 #8      C4        6  22  22   2     0    -169.907     0.016   0.000   0.000   0.236
 O2   C7 #10     C5 #8      H5        6  22  22   5     0      -3.326     0.234   0.000   0.000   0.236
 O2   C7 #10     C8 #11     H81       6  22   1   5     0     -53.410     0.007   0.000   0.000   0.236
 O2   C7 #10     C8 #11     H82       6  22   1   5     0      65.575     0.005   0.000   0.000   0.236
 O2   C7 #10     C8 #11     H83       6  22   1   5     0    -173.703     0.006   0.000   0.000   0.236
 O2   C9 #12     C10 #13    H101      6   3   1   5     0      62.028    -0.486   0.000  -0.624   0.330
 O2   C9 #12     C10 #13    H102      6   3   1   5     0    -178.849     0.000   0.000  -0.624   0.330
 O2   C9 #12     C10 #13    H103      6   3   1   5     0     -59.880    -0.467   0.000  -0.624   0.330
 O3   C9 #12     O2 #2      C7        7   3   6  22     0      -1.954     0.308   0.700   6.500  -0.400
 O3   C9 #12     C10 #13    H101      7   3   1   5     0    -117.529    -0.623   0.659  -1.407   0.308
 O3   C9 #12     C10 #13    H102      7   3   1   5     0       1.593     0.965   0.659  -1.407   0.308
 O3   C9 #12     C10 #13    H103      7   3   1   5     0     120.563    -0.573   0.659  -1.407   0.308
 C1   C2 #5      C3 #6      C4       22   3   2   2     1      -2.109     0.003   0.000   2.500   0.000
 C1   C2 #5      C3 #6      C6       22   3   2   1     1     179.381     0.000   0.000   2.500   0.000
 C1   C5 #8      C4 #7      C3       22  22   2   2     0      -0.581     0.000   0.000   0.000   0.000
 C1   C5 #8      C4 #7      H4       22  22   2   5     0     179.866     0.000   0.000   0.000   0.000
 C1   C5 #8      C7 #10     C8       22  22  22   1     0    -109.343     0.218   0.000   0.000   0.236
 C1   C7 #10     O2 #2      C9       22  22   6   3     0     139.191     0.167   0.000   0.000   0.217
 C1   C7 #10     C5 #8      C4       22  22  22   2     0      86.125     0.094   0.000   0.000   0.236
 C1   C7 #10     C5 #8      H5       22  22  22   5     0    -107.295     0.211   0.000   0.000   0.236
 C1   C7 #10     C8 #11     H81      22  22   1   5     0      86.131     0.094   0.000   0.000   0.236
 C1   C7 #10     C8 #11     H82      22  22   1   5     0    -154.885     0.088   0.000   0.000   0.236
 C1   C7 #10     C8 #11     H83      22  22   1   5     0     -34.162     0.092   0.000   0.000   0.236
 C2   C1 #4      C5 #8      C4        3  22  22   2     0      -0.773     0.236   0.000   0.000   0.236
 C2   C1 #4      C5 #8      C7        3  22  22  22     0     119.908     0.236   0.000   0.000   0.236
 C2   C1 #4      C5 #8      H5        3  22  22   5     0    -130.845     0.217   0.000   0.000   0.236
 C2   C1 #4      C7 #10     C5        3  22  22  22     0     -89.405     0.114   0.000   0.000   0.236
 C2   C1 #4      C7 #10     C8        3  22  22   1     0      23.608     0.157   0.000   0.000   0.236
 C2   C3 #6      C4 #7      C5        3   2   2  22     0       1.677     0.010   0.000  12.000   0.000
 C2   C3 #6      C4 #7      H4        3   2   2   5     0    -178.782     0.005   0.000  12.000   0.000
 C2   C3 #6      C6 #9      H61       3   2   1   5     2     -61.835     0.000   0.000   0.000  -0.108
 C2   C3 #6      C6 #9      H62       3   2   1   5     2     178.210     0.000   0.000   0.000  -0.108
 C2   C3 #6      C6 #9      H63       3   2   1   5     2      58.250     0.000   0.000   0.000  -0.108
 C3   C2 #5      C1 #4      C5        2   3  22  22     2       1.756     0.000   0.000   0.000   0.000
 C3   C2 #5      C1 #4      C7        2   3  22  22     2      65.445     0.000   0.000   0.000   0.000
 C3   C2 #5      C1 #4      H1        2   3  22   5     2    -131.298     0.000   0.000   0.000   0.000
 C3   C4 #7      C5 #8      C7        2   2  22  22     0     -62.639     0.000   0.000   0.000   0.000
 C3   C4 #7      C5 #8      H5        2   2  22   5     0     130.439     0.000   0.000   0.000   0.000
 C4   C3 #6      C6 #9      H61       2   2   1   5     0     120.058    -0.717   0.501  -0.410  -0.535
 C4   C3 #6      C6 #9      H62       2   2   1   5     0       0.103    -0.034   0.501  -0.410  -0.535
 C4   C3 #6      C6 #9      H63       2   2   1   5     0    -119.857    -0.718   0.501  -0.410  -0.535
 C4   C5 #8      C1 #4      C7        2  22  22  22     0    -120.682     0.236   0.000   0.000   0.236
 C4   C5 #8      C1 #4      H1        2  22  22   5     0     130.996     0.217   0.000   0.000   0.236
 C4   C5 #8      C7 #10     C8        2  22  22   1     0     -23.218     0.159   0.000   0.000   0.236
 C5   C1 #4      C7 #10     C8       22  22  22   1     0     113.013     0.228   0.000   0.000   0.236
 C5   C4 #7      C3 #6      C6       22   2   2   1     0    -179.981     0.000   0.000  12.000   0.000
 C5   C7 #10     O2 #2      C9       22  22   6   3     0      71.403     0.019   0.000   0.000   0.217
 C5   C7 #10     C1 #4      H1       22  22  22   5     0     107.753     0.213   0.000   0.000   0.236
 C5   C7 #10     C8 #11     H81      22  22   1   5     0     158.982     0.065   0.000   0.000   0.236
 C5   C7 #10     C8 #11     H82      22  22   1   5     0     -82.034     0.070   0.000   0.000   0.236
 C5   C7 #10     C8 #11     H83      22  22   1   5     0      38.688     0.066   0.000   0.000   0.236
 C6   C3 #6      C4 #7      H4        1   2   2   5     0      -0.440     0.001   0.000  12.000   0.000
 C7   O2 #2      C9 #12     C10      22   6   3   1     0     178.494     0.004   0.000   5.500   0.000
 C7   C1 #4      C5 #8      H5       22  22  22   5     0     109.246     0.218   0.000   0.000   0.236
 C7   C5 #8      C1 #4      H1       22  22  22   5     0    -108.323     0.215   0.000   0.000   0.236
 C7   C5 #8      C4 #7      H4       22  22   2   5     0     117.808     0.000   0.000   0.000   0.000
 C8   C7 #10     O2 #2      C9        1  22   6   3     0     -78.492     0.047   0.000   0.000   0.217
 C8   C7 #10     C1 #4      H1        1  22  22   5     0    -139.234     0.181   0.000   0.000   0.236
 C8   C7 #10     C5 #8      H5        1  22  22   5     0     143.362     0.158   0.000   0.000   0.236
 H1   C1 #4      C5 #8      H5        5  22  22   5     0       0.924     0.236   0.000   0.000   0.236
 H4   C4 #7      C5 #8      H5        5   2  22   5     0     -49.114     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.1546


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.501     7.190    25.032   -17.842    -4.075    -1.614

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      O3 #3       4.075   -0.055    0.024   -0.080    4.589  3.776  0.066 
 C2 #5      O2 #2       3.868   -0.066    0.053   -0.119  -10.524  3.799  0.067 
 C4 #7      O1 #1       3.439    0.020    0.303   -0.283    7.730  3.916  0.061 
 C4 #7      O2 #2       3.885   -0.063    0.074   -0.137    3.584  3.936  0.063 
 C4 #7      O3 #3       4.214   -0.052    0.023   -0.075    8.433  3.916  0.061 
 C5 #8      O1 #1       3.582   -0.057    0.128   -0.185    2.345  3.776  0.066 
 C5 #8      O3 #3       3.153    0.165    0.588   -0.424    3.545  3.776  0.066 
 C6 #9      O1 #1       3.021    0.344    0.882   -0.538   -6.388  3.747  0.067 
 C6 #9      C1 #4       3.830   -0.065    0.104   -0.169   -0.887  3.961  0.068 
 C6 #9      C5 #8       3.830   -0.065    0.104   -0.169   -0.532  3.961  0.068 
 C7 #10     O1 #1       3.566   -0.055    0.135   -0.191   -2.081  3.776  0.066 
 C7 #10     O3 #3       2.771    1.348    2.320   -0.972   -2.667  3.776  0.066 
 C7 #10     C3 #6       3.154    0.722    1.448   -0.727   -0.510  4.095  0.067 
 C7 #10     C6 #9       4.563   -0.043    0.011   -0.053    0.527  3.961  0.068 
 C8 #11     O1 #1       3.867   -0.064    0.044   -0.108   -4.591  3.747  0.067 
 C8 #11     O3 #3       3.251    0.048    0.383   -0.335   -5.447  3.747  0.067 
 C8 #11     C2 #5       3.137    0.478    1.094   -0.616    4.125  3.961  0.068 
 C8 #11     C3 #6       3.476    0.093    0.467   -0.374   -1.108  4.075  0.067 
 C8 #11     C4 #7       3.164    0.637    1.323   -0.686   -1.399  4.075  0.067 
 C9 #12     C1 #4       3.631   -0.032    0.217   -0.248   -4.459  3.984  0.068 
 C9 #12     C4 #7       4.452   -0.055    0.023   -0.077   -9.237  4.095  0.067 
 C9 #12     C5 #8       3.138    0.522    1.161   -0.638   -3.089  3.984  0.068 
 C9 #12     C8 #11      3.140    0.470    1.082   -0.612    4.888  3.961  0.068 
 C10 #13    C5 #8       4.475   -0.047    0.014   -0.061   -0.269  3.961  0.068 
 C10 #13    C7 #10      3.708   -0.053    0.156   -0.208    0.214  3.961  0.068 
 C10 #13    C8 #11      4.421   -0.048    0.015   -0.063    0.430  3.938  0.068 
 H1 #14     O1 #1       2.768    0.070    0.288   -0.218   -5.038  3.280  0.036 
 H1 #14     O2 #2       2.643    0.234    0.548   -0.313   -2.756  3.325  0.035 
 H1 #14     C3 #6       3.269    0.024    0.153   -0.129   -0.929  3.793  0.025 
 H1 #14     C4 #7       3.222    0.039    0.181   -0.142   -1.446  3.793  0.025 
 H1 #14     C8 #11      3.497   -0.027    0.040   -0.068    0.667  3.599  0.028 
 H1 #14     C9 #12      3.837   -0.025    0.014   -0.038    5.629  3.633  0.027 
 H4 #15     C1 #4       3.388   -0.020    0.066   -0.087   -1.087  3.633  0.027 
 H4 #15     C2 #5       3.313   -0.013    0.087   -0.100    6.172  3.633  0.027 
 H4 #15     C6 #9       2.914    0.135    0.356   -0.221    1.742  3.599  0.028 
 H4 #15     C7 #10      3.419   -0.022    0.059   -0.082    0.571  3.633  0.027 
 H4 #15     C8 #11      3.817   -0.025    0.013   -0.038    1.224  3.599  0.028 
 H5 #16     O2 #2       2.706    0.153    0.422   -0.269   -2.693  3.325  0.035 
 H5 #16     O3 #3       3.037   -0.024    0.095   -0.119   -6.131  3.280  0.036 
 H5 #16     C2 #5       3.274   -0.008    0.101   -0.108    4.163  3.633  0.027 
 H5 #16     C3 #6       3.222    0.039    0.181   -0.142   -0.942  3.793  0.025 
 H5 #16     C8 #11      3.542   -0.028    0.034   -0.062    0.659  3.599  0.028 
 H5 #16     C9 #12      3.041    0.065    0.240   -0.174    7.080  3.633  0.027 
 H5 #16     H1 #14      2.551    0.024    0.140   -0.116    0.958  2.970  0.022 
 H5 #16     H4 #15      2.631    0.002    0.097   -0.095    1.393  2.970  0.022 
 H61 #17    O1 #1       3.073   -0.028    0.082   -0.111    0.000  3.280  0.036 
 H61 #17    C2 #5       2.915    0.155    0.385   -0.229    0.000  3.633  0.027 
 H61 #17    C4 #7       3.261    0.026    0.157   -0.131    0.000  3.793  0.025 
 H62 #18    C2 #5       3.509   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H62 #18    C4 #7       2.755    0.571    0.959   -0.388    0.000  3.793  0.025 
 H62 #18    H4 #15      2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H63 #19    O1 #1       3.029   -0.023    0.098   -0.122    0.000  3.280  0.036 
 H63 #19    C2 #5       2.892    0.178    0.419   -0.241    0.000  3.633  0.027 
 H63 #19    C4 #7       3.261    0.026    0.157   -0.131    0.000  3.793  0.025 
 H81 #20    O2 #2       2.676    0.189    0.478   -0.289    0.000  3.325  0.035 
 H81 #20    C1 #4       3.089    0.042    0.200   -0.158    0.000  3.633  0.027 
 H81 #20    C2 #5       3.601   -0.027    0.031   -0.058    0.000  3.633  0.027 
 H81 #20    C5 #8       3.517   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H81 #20    C9 #12      3.478   -0.025    0.048   -0.073    0.000  3.633  0.027 
 H82 #21    O2 #2       2.777    0.088    0.315   -0.227    0.000  3.325  0.035 
 H82 #21    O3 #3       2.741    0.090    0.322   -0.233    0.000  3.280  0.036 
 H82 #21    C1 #4       3.492   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H82 #21    C4 #7       3.585   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H82 #21    C5 #8       3.101    0.038    0.192   -0.154    0.000  3.633  0.027 
 H82 #21    C9 #12      2.958    0.119    0.328   -0.209    0.000  3.633  0.027 
 H83 #22    O1 #1       3.431   -0.034    0.020   -0.054    0.000  3.280  0.036 
 H83 #22    O2 #2       3.424   -0.034    0.024   -0.058    0.000  3.325  0.035 
 H83 #22    C1 #4       2.803    0.290    0.585   -0.295    0.000  3.633  0.027 
 H83 #22    C2 #5       2.770    0.342    0.660   -0.318    0.000  3.633  0.027 
 H83 #22    C3 #6       2.872    0.337    0.635   -0.298    0.000  3.793  0.025 
 H83 #22    C4 #7       2.858    0.360    0.667   -0.307    0.000  3.793  0.025 
 H83 #22    C5 #8       2.869    0.203    0.457   -0.254    0.000  3.633  0.027 
 H83 #22    C6 #9       3.775   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H101 #23   O2 #2       2.627    0.258    0.584   -0.325    0.000  3.325  0.035 
 H101 #23   O3 #3       3.097   -0.030    0.075   -0.105    0.000  3.280  0.036 
 H102 #24   O2 #2       3.280   -0.035    0.042   -0.077    0.000  3.325  0.035 
 H102 #24   O3 #3       2.553    0.335    0.702   -0.367    0.000  3.280  0.036 
 H103 #25   O2 #2       2.611    0.285    0.623   -0.339    0.000  3.325  0.035 
 H103 #25   O3 #3       3.112   -0.032    0.070   -0.102    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOVRAJ

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        81    C2 #2        78    C3 #3        78    N4 #4        81
 C5 #5         2    C6 #6         2    N7 #7         9    C8 #8         3
 C81 #9       80    C9 #10        1    N10 #11      40    O11 #12       6
 C12 #13       1    C13 #14      37    C14 #15      37    C15 #16      37
 C16 #17      37    C17 #18      37    C18 #19      37    H1 #20       36
 H5 #21        5    H6 #22        5    H91 #23       5    H92 #24       5
 H93 #25       5    H101 #26     28    H102 #27     28    H121 #28      5
 H122 #29      5    H14 #30       5    H15 #31       5    H16 #32       5
 H17 #33       5    H18 #34       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NIM+   C2 #2       C5     C3 #3       C5     N4 #4       NIM+
 C5 #5       C=C    C6 #6       C=C    N7 #7       N=C    C8 #8       C=N 
 C81 #9      CIM+   C9 #10      CR     N10 #11     NC=C   O11 #12     OC=N
 C12 #13     CR     C13 #14     CB     C14 #15     CB     C15 #16     CB  
 C16 #17     CB     C17 #18     CB     C18 #19     CB     H1 #20      HIM+
 H5 #21      HC     H6 #22      HC     H91 #23     HC     H92 #24     HC  
 H93 #25     HC     H101 #26    HNCC   H102 #27    HNCC   H121 #28    HC  
 H122 #29    HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 H17 #33     HC     H18 #34     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.700    C2 #2      0.182    C3 #3      0.446    N4 #4     -0.629
 C5 #5      0.229    C6 #6      0.021    N7 #7     -0.621    C8 #8      0.649
 C81 #9     0.751    C9 #10     0.168    N10 #11   -0.896    O11 #12   -0.430
 C12 #13    0.423    C13 #14   -0.143    C14 #15   -0.150    C15 #16   -0.150
 C16 #17   -0.150    C17 #18   -0.150    C18 #19   -0.150    H1 #20     0.450
 H5 #21     0.150    H6 #22     0.150    H91 #23    0.000    H92 #24    0.000
 H93 #25    0.000    H101 #26   0.400    H102 #27   0.400    H121 #28   0.000
 H122 #29   0.000    H14 #30    0.150    H15 #31    0.150    H16 #32    0.150
 H17 #33    0.150    H18 #34    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.500    C2 #2      0.000    C3 #3      0.000    N4 #4      0.500
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 C81 #9     0.000    C9 #10     0.000    N10 #11    0.000    O11 #12    0.000
 C12 #13    0.000    C13 #14    0.000    C14 #15    0.000    C15 #16    0.000
 C16 #17    0.000    C17 #18    0.000    C18 #19    0.000    H1 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H91 #23    0.000    H92 #24    0.000
 H93 #25    0.000    H101 #26   0.000    H102 #27   0.000    H121 #28   0.000
 H122 #29   0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H17 #33    0.000    H18 #34    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    104.46793
 
 Bond Stretching          3.60205
 Angle Bending            8.19472
 Out-of-Plane Bending     0.00917
 Stretch-Bend            -0.22615
 Bond Torsion
     Rotatable Bonds      1.32244
     Ring Bonds           0.02708
     Total Torsion        1.34952
 Nonbonded
     vdW Repulsion       60.87076
     vdW Attraction     -31.39758
     Net vdW             29.47318
 Electrostatic           62.06543
 
     RMS gradient =  5.34E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         81   78     0      1.383    1.381    0.002     0.002     5.046
 N1 #1      C81 #9        81   80     0      1.337    1.335    0.002     0.003     8.237
 N1 #1      H1 #20        81   36     0      1.018    1.016    0.002     0.002     6.980
 C2 #2      C3 #3         78   78     0      1.398    1.374    0.024     0.217     5.573
 C2 #2      C9 #10        78    1     0      1.473    1.465    0.008     0.022     4.593
 C3 #3      N4 #4         78   81     0      1.383    1.381    0.002     0.002     5.046
 C3 #3      N10 #11       78   40     0      1.369    1.378   -0.009     0.033     5.900
 N4 #4      C5 #5         81    2     1      1.384    1.361    0.023     0.231     6.357
 N4 #4      C81 #9        81   80     0      1.349    1.335    0.014     0.115     8.237
 C5 #5      C6 #6          2    2     0      1.352    1.333    0.019     0.229     9.505
 C5 #5      H5 #21         2    5     0      1.084    1.083    0.001     0.000     5.170
 C6 #6      N7 #7          2    9     1      1.394    1.360    0.034     0.502     6.385
 C6 #6      H6 #22         2    5     0      1.090    1.083    0.007     0.016     5.170
 N7 #7      C8 #8          9    3     0      1.305    1.290    0.015     0.168    10.077
 C8 #8      C81 #9         3   80     1      1.409    1.375    0.034     0.525     6.719
 C8 #8      O11 #12        3    6     0      1.358    1.355    0.003     0.005     5.801
 C9 #10     H91 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #10     H92 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #10     H93 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 N10 #11    H101 #26      40   28     0      1.014    1.018   -0.004     0.007     6.576
 N10 #11    H102 #27      40   28     0      1.019    1.018    0.001     0.000     6.576
 O11 #12    C12 #13        6    1     0      1.436    1.418    0.018     0.110     5.047
 C12 #13    C13 #14        1   37     0      1.504    1.486    0.018     0.114     4.957
 C12 #13    H121 #28       1    5     0      1.097    1.093    0.004     0.004     4.766
 C12 #13    H122 #29       1    5     0      1.097    1.093    0.004     0.004     4.766
 C13 #14    C14 #15       37   37     0      1.402    1.374    0.028     0.305     5.573
 C13 #14    C18 #19       37   37     0      1.402    1.374    0.028     0.305     5.573
 C14 #15    C15 #16       37   37     0      1.396    1.374    0.022     0.182     5.573
 C14 #15    H14 #30       37    5     0      1.088    1.084    0.004     0.005     5.306
 C15 #16    C16 #17       37   37     0      1.393    1.374    0.019     0.145     5.573
 C15 #16    H15 #31       37    5     0      1.088    1.084    0.004     0.005     5.306
 C16 #17    C17 #18       37   37     0      1.393    1.374    0.019     0.145     5.573
 C16 #17    H16 #32       37    5     0      1.087    1.084    0.003     0.005     5.306
 C17 #18    C18 #19       37   37     0      1.396    1.374    0.022     0.182     5.573
 C17 #18    H17 #33       37    5     0      1.088    1.084    0.004     0.005     5.306
 C18 #19    H18 #34       37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     3.6020


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C81   78   81   80    0     110.112    110.556     -0.444      0.004      0.957
 C2   N1 #1      H1    78   81   36    0     127.009    124.658      2.351      0.069      0.578
 C81  N1 #1      H1    80   81   36    0     122.879    124.787     -1.908      0.046      0.575
 N1   C2 #2      C3    81   78   78    0     106.498    105.130      1.368      0.053      1.302
 N1   C2 #2      C9    81   78    1    0     122.817    121.477      1.340      0.037      0.938
 C3   C2 #2      C9    78   78    1    0     130.685    130.960     -0.275      0.001      0.744
 C2   C3 #3      N4    78   78   81    0     105.714    105.130      0.584      0.010      1.302
 C2   C3 #3      N10   78   78   40    0     133.606    135.746     -2.140      0.079      0.778
 N4   C3 #3      N10   81   78   40    0     120.679    121.251     -0.572      0.008      1.058
 C3   N4 #4      C5    78   81    2    1     130.624    125.080      5.544      0.600      0.927
 C3   N4 #4      C81   78   81   80    0     110.251    110.556     -0.305      0.002      0.957
 C5   N4 #4      C81    2   81   80    1     119.126    128.399     -9.273      1.796      0.895
 N4   C5 #5      C6    81    2    2    1     116.529    116.541     -0.012      0.000      1.078
 N4   C5 #5      H5    81    2    5    1     120.264    115.000      5.264      0.389      0.665
 C6   C5 #5      H5     2    2    5    0     123.207    121.004      2.203      0.056      0.535
 C5   C6 #6      N7     2    2    9    1     126.452    123.536      2.916      0.175      0.960
 C5   C6 #6      H6     2    2    5    0     118.856    121.004     -2.148      0.055      0.535
 N7   C6 #6      H6     9    2    5    1     114.691    117.000     -2.309      0.076      0.643
 C6   N7 #7      C8     2    9    3    1     114.661    109.856      4.805      0.608      1.242
 N7   C8 #8      C81    9    3   80    1     122.456    124.150     -1.694      0.061      0.959
 N7   C8 #8      O11    9    3    6    0     123.090    119.478      3.612      0.355      1.275
 C81  C8 #8      O11   80    3    6    1     114.454    113.698      0.756      0.016      1.256
 N1   C81 #9     N4    81   80   81    0     107.425    108.609     -1.184      0.037      1.205
 N1   C81 #9     C8    81   80    3    1     131.800    128.181      3.619      0.248      0.886
 N4   C81 #9     C8    81   80    3    1     120.775    128.181     -7.406      1.120      0.886
 C2   C9 #10     H91   78    1    5    0     109.813    109.078      0.735      0.008      0.640
 C2   C9 #10     H92   78    1    5    0     110.374    109.078      1.296      0.023      0.640
 C2   C9 #10     H93   78    1    5    0     109.658    109.078      0.580      0.005      0.640
 H91  C9 #10     H92    5    1    5    0     108.818    108.836     -0.018      0.000      0.516
 H91  C9 #10     H93    5    1    5    0     109.237    108.836      0.401      0.002      0.516
 H92  C9 #10     H93    5    1    5    0     108.916    108.836      0.080      0.000      0.516
 C3   N10 #11    H101  78   40   28    0     126.070    119.829      6.241      0.505      0.618
 C3   N10 #11    H102  78   40   28    0     123.342    119.829      3.513      0.163      0.618
 H101 N10 #11    H102  28   40   28    0     110.588    109.160      1.428      0.025      0.560
 C8   O11 #12    C12    3    6    1    0     116.332    108.055      8.277      1.306      0.923
 O11  C12 #13    C13    6    1   37    0     106.737    107.978     -1.241      0.030      0.878
 O11  C12 #13    H121   6    1    5    0     110.244    108.577      1.667      0.047      0.781
 O11  C12 #13    H122   6    1    5    0     110.244    108.577      1.667      0.047      0.781
 C13  C12 #13    H121  37    1    5    0     110.292    109.491      0.801      0.009      0.627
 C13  C12 #13    H122  37    1    5    0     110.292    109.491      0.801      0.009      0.627
 H121 C12 #13    H122   5    1    5    0     109.018    108.836      0.182      0.000      0.516
 C12  C13 #14    C14    1   37   37    0     120.487    120.419      0.068      0.000      0.803
 C12  C13 #14    C18    1   37   37    0     120.487    120.419      0.068      0.000      0.803
 C14  C13 #14    C18   37   37   37    0     118.992    119.977     -0.985      0.014      0.669
 C13  C14 #15    C15   37   37   37    0     120.435    119.977      0.458      0.003      0.669
 C13  C14 #15    H14   37   37    5    0     120.617    120.571      0.046      0.000      0.563
 C15  C14 #15    H14   37   37    5    0     118.946    120.571     -1.625      0.033      0.563
 C14  C15 #16    C16   37   37   37    0     120.072    119.977      0.095      0.000      0.669
 C14  C15 #16    H15   37   37    5    0     120.106    120.571     -0.465      0.003      0.563
 C16  C15 #16    H15   37   37    5    0     119.821    120.571     -0.750      0.007      0.563
 C15  C16 #17    C17   37   37   37    0     119.989    119.977      0.012      0.000      0.669
 C15  C16 #17    H16   37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C17  C16 #17    H16   37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C16  C17 #18    C18   37   37   37    0     120.072    119.977      0.095      0.000      0.669
 C16  C17 #18    H17   37   37    5    0     119.823    120.571     -0.748      0.007      0.563
 C18  C17 #18    H17   37   37    5    0     120.104    120.571     -0.467      0.003      0.563
 C13  C18 #19    C17   37   37   37    0     120.435    119.977      0.458      0.003      0.669
 C13  C18 #19    H18   37   37    5    0     120.617    120.571      0.046      0.000      0.563
 C17  C18 #19    H18   37   37    5    0     118.946    120.571     -1.625      0.033      0.563

     TOTAL ANGLE STRAIN ENERGY =     8.1947


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C81   78   81   80    0     110.112     -0.444      0.002     -0.001      0.366
 C81  N1 #1      C2    80   81   78    0     110.112     -0.444      0.002     -0.001      0.419
 C2   N1 #1      H1    78   81   36    0     127.009      2.351      0.002      0.005      0.368
 H1   N1 #1      C2    36   81   78    0     127.009      2.351      0.002      0.000      0.021
 C81  N1 #1      H1    80   81   36    0     122.879     -1.908      0.002     -0.004      0.422
 H1   N1 #1      C81   36   81   80    0     122.879     -1.908      0.002      0.000      0.018
 N1   C2 #2      C3    81   78   78    0     106.498      1.368      0.002      0.003      0.314
 C3   C2 #2      N1    78   78   81    0     106.498      1.368      0.024     -0.033     -0.398
 N1   C2 #2      C9    81   78    1    0     122.817      1.340      0.002      0.002      0.300
 C9   C2 #2      N1     1   78   81    0     122.817      1.340      0.008      0.008      0.300
 C3   C2 #2      C9    78   78    1    0     130.685     -0.275      0.024     -0.005      0.300
 C9   C2 #2      C3     1   78   78    0     130.685     -0.275      0.008     -0.002      0.300
 C2   C3 #3      N4    78   78   81    0     105.714      0.584      0.024     -0.014     -0.398
 N4   C3 #3      C2    81   78   78    0     105.714      0.584      0.002      0.001      0.314
 C2   C3 #3      N10   78   78   40    0     133.606     -2.140      0.024     -0.038      0.300
 N10  C3 #3      C2    40   78   78    0     133.606     -2.140     -0.009      0.014      0.300
 N4   C3 #3      N10   81   78   40    0     120.679     -0.572      0.002     -0.001      0.300
 N10  C3 #3      N4    40   78   81    0     120.679     -0.572     -0.009      0.004      0.300
 C3   N4 #4      C5    78   81    2    1     130.624      5.544      0.002      0.009      0.300
 C5   N4 #4      C3     2   81   78    1     130.624      5.544      0.023      0.096      0.300
 C3   N4 #4      C81   78   81   80    0     110.251     -0.305      0.002     -0.001      0.366
 C81  N4 #4      C3    80   81   78    0     110.251     -0.305      0.014     -0.005      0.419
 C5   N4 #4      C81    2   81   80    1     119.126     -9.273      0.023     -0.161      0.300
 C81  N4 #4      C5    80   81    2    1     119.126     -9.273      0.014     -0.099      0.300
 N4   C5 #5      C6    81    2    2    2     116.529     -0.012      0.023      0.000      0.300
 C6   C5 #5      N4     2    2   81    2     116.529     -0.012      0.019      0.000      0.300
 N4   C5 #5      H5    81    2    5    2     120.264      5.264      0.023      0.091      0.300
 H5   C5 #5      N4     5    2   81    2     120.264      5.264      0.001      0.001      0.100
 C6   C5 #5      H5     2    2    5    0     123.207      2.203      0.019      0.021      0.207
 H5   C5 #5      C6     5    2    2    0     123.207      2.203      0.001      0.001      0.157
 C5   C6 #6      N7     2    2    9    2     126.452      2.916      0.019      0.041      0.300
 N7   C6 #6      C5     9    2    2    2     126.452      2.916      0.034      0.075      0.300
 C5   C6 #6      H6     2    2    5    0     118.856     -2.148      0.019     -0.021      0.207
 H6   C6 #6      C5     5    2    2    0     118.856     -2.148      0.007     -0.006      0.157
 N7   C6 #6      H6     9    2    5    2     114.691     -2.309      0.034     -0.060      0.300
 H6   C6 #6      N7     5    2    9    2     114.691     -2.309      0.007     -0.004      0.100
 C6   N7 #7      C8     2    9    3    1     114.661      4.805      0.034      0.124      0.300
 C8   N7 #7      C6     3    9    2    1     114.661      4.805      0.015      0.056      0.300
 N7   C8 #8      C81    9    3   80    2     122.456     -1.694      0.015     -0.020      0.300
 C81  C8 #8      N7    80    3    9    2     122.456     -1.694      0.034     -0.044      0.300
 N7   C8 #8      O11    9    3    6    0     123.090      3.612      0.015      0.042      0.300
 O11  C8 #8      N7     6    3    9    0     123.090      3.612      0.003      0.009      0.300
 C81  C8 #8      O11   80    3    6    2     114.454      0.756      0.034      0.019      0.300
 O11  C8 #8      C81    6    3   80    2     114.454      0.756      0.003      0.002      0.300
 N1   C81 #9     N4    81   80   81    0     107.425     -1.184      0.002     -0.005      0.732
 N4   C81 #9     N1    81   80   81    0     107.425     -1.184      0.014     -0.031      0.732
 N1   C81 #9     C8    81   80    3    1     131.800      3.619      0.002      0.006      0.300
 C8   C81 #9     N1     3   80   81    1     131.800      3.619      0.034      0.093      0.300
 N4   C81 #9     C8    81   80    3    1     120.775     -7.406      0.014     -0.079      0.300
 C8   C81 #9     N4     3   80   81    1     120.775     -7.406      0.034     -0.190      0.300
 C2   C9 #10     H91   78    1    5    0     109.813      0.735      0.008      0.005      0.300
 H91  C9 #10     C2     5    1   78    0     109.813      0.735      0.000      0.000      0.100
 C2   C9 #10     H92   78    1    5    0     110.374      1.296      0.008      0.008      0.300
 H92  C9 #10     C2     5    1   78    0     110.374      1.296      0.000      0.000      0.100
 C2   C9 #10     H93   78    1    5    0     109.658      0.580      0.008      0.004      0.300
 H93  C9 #10     C2     5    1   78    0     109.658      0.580      0.000      0.000      0.100
 H91  C9 #10     H92    5    1    5    0     108.818     -0.018      0.000      0.000      0.115
 H92  C9 #10     H91    5    1    5    0     108.818     -0.018      0.000      0.000      0.115
 H91  C9 #10     H93    5    1    5    0     109.237      0.401      0.000      0.000      0.115
 H93  C9 #10     H91    5    1    5    0     109.237      0.401      0.000      0.000      0.115
 H92  C9 #10     H93    5    1    5    0     108.916      0.080      0.000      0.000      0.115
 H93  C9 #10     H92    5    1    5    0     108.916      0.080      0.000      0.000      0.115
 C3   N10 #11    H101  78   40   28    0     126.070      6.241     -0.009     -0.041      0.300
 H101 N10 #11    C3    28   40   78    0     126.070      6.241     -0.004     -0.006      0.100
 C3   N10 #11    H102  78   40   28    0     123.342      3.513     -0.009     -0.023      0.300
 H102 N10 #11    C3    28   40   78    0     123.342      3.513      0.001      0.001      0.100
 H101 N10 #11    H102  28   40   28    0     110.588      1.428     -0.004     -0.001      0.094
 H102 N10 #11    H101  28   40   28    0     110.588      1.428      0.001      0.000      0.094
 C8   O11 #12    C12    3    6    1    0     116.332      8.277      0.003      0.018      0.252
 C12  O11 #12    C8     1    6    3    0     116.332      8.277      0.018     -0.056     -0.153
 O11  C12 #13    C13    6    1   37    0     106.737     -1.241      0.018     -0.017      0.310
 C13  C12 #13    O11   37    1    6    0     106.737     -1.241      0.018     -0.009      0.160
 O11  C12 #13    H121   6    1    5    0     110.244      1.667      0.018      0.032      0.436
 H121 C12 #13    O11    5    1    6    0     110.244      1.667      0.004      0.000      0.013
 O11  C12 #13    H122   6    1    5    0     110.244      1.667      0.018      0.032      0.436
 H122 C12 #13    O11    5    1    6    0     110.244      1.667      0.004      0.000      0.013
 C13  C12 #13    H121  37    1    5    0     110.292      0.801      0.018      0.011      0.287
 H121 C12 #13    C13    5    1   37    0     110.292      0.801      0.004      0.001      0.074
 C13  C12 #13    H122  37    1    5    0     110.292      0.801      0.018      0.011      0.287
 H122 C12 #13    C13    5    1   37    0     110.292      0.801      0.004      0.001      0.074
 H121 C12 #13    H122   5    1    5    0     109.018      0.182      0.004      0.000      0.115
 H122 C12 #13    H121   5    1    5    0     109.018      0.182      0.004      0.000      0.115
 C12  C13 #14    C14    1   37   37    0     120.487      0.068      0.018      0.002      0.485
 C14  C13 #14    C12   37   37    1    0     120.487      0.068      0.028      0.002      0.311
 C12  C13 #14    C18    1   37   37    0     120.487      0.068      0.018      0.002      0.485
 C18  C13 #14    C12   37   37    1    0     120.487      0.068      0.028      0.002      0.311
 C14  C13 #14    C18   37   37   37    0     118.992     -0.985      0.028      0.029     -0.411
 C18  C13 #14    C14   37   37   37    0     118.992     -0.985      0.028      0.029     -0.411
 C13  C14 #15    C15   37   37   37    0     120.435      0.458      0.028     -0.013     -0.411
 C15  C14 #15    C13   37   37   37    0     120.435      0.458      0.022     -0.010     -0.411
 C13  C14 #15    H14   37   37    5    0     120.617      0.046      0.028      0.001      0.250
 H14  C14 #15    C13    5   37   37    0     120.617      0.046      0.004      0.000      0.279
 C15  C14 #15    H14   37   37    5    0     118.946     -1.625      0.022     -0.022      0.250
 H14  C14 #15    C15    5   37   37    0     118.946     -1.625      0.004     -0.004      0.279
 C14  C15 #16    C16   37   37   37    0     120.072      0.095      0.022     -0.002     -0.411
 C16  C15 #16    C14   37   37   37    0     120.072      0.095      0.019     -0.002     -0.411
 C14  C15 #16    H15   37   37    5    0     120.106     -0.465      0.022     -0.006      0.250
 H15  C15 #16    C14    5   37   37    0     120.106     -0.465      0.004     -0.001      0.279
 C16  C15 #16    H15   37   37    5    0     119.821     -0.750      0.019     -0.009      0.250
 H15  C15 #16    C16    5   37   37    0     119.821     -0.750      0.004     -0.002      0.279
 C15  C16 #17    C17   37   37   37    0     119.989      0.012      0.019      0.000     -0.411
 C17  C16 #17    C15   37   37   37    0     119.989      0.012      0.019      0.000     -0.411
 C15  C16 #17    H16   37   37    5    0     120.005     -0.566      0.019     -0.007      0.250
 H16  C16 #17    C15    5   37   37    0     120.005     -0.566      0.003     -0.001      0.279
 C17  C16 #17    H16   37   37    5    0     120.005     -0.566      0.019     -0.007      0.250
 H16  C16 #17    C17    5   37   37    0     120.005     -0.566      0.003     -0.001      0.279
 C16  C17 #18    C18   37   37   37    0     120.072      0.095      0.019     -0.002     -0.411
 C18  C17 #18    C16   37   37   37    0     120.072      0.095      0.022     -0.002     -0.411
 C16  C17 #18    H17   37   37    5    0     119.823     -0.748      0.019     -0.009      0.250
 H17  C17 #18    C16    5   37   37    0     119.823     -0.748      0.004     -0.002      0.279
 C18  C17 #18    H17   37   37    5    0     120.104     -0.467      0.022     -0.006      0.250
 H17  C17 #18    C18    5   37   37    0     120.104     -0.467      0.004     -0.001      0.279
 C13  C18 #19    C17   37   37   37    0     120.435      0.458      0.028     -0.013     -0.411
 C17  C18 #19    C13   37   37   37    0     120.435      0.458      0.022     -0.010     -0.411
 C13  C18 #19    H18   37   37    5    0     120.617      0.046      0.028      0.001      0.250
 H18  C18 #19    C13    5   37   37    0     120.617      0.046      0.004      0.000      0.279
 C17  C18 #19    H18   37   37    5    0     118.946     -1.625      0.022     -0.022      0.250
 H18  C18 #19    C17    5   37   37    0     118.946     -1.625      0.004     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2261


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C81  H1 #20        78 81 80 36         0.000       0.000      0.016
 C2   N1   H1   C81 #9        78 81 36 80         0.000       0.000      0.016
 C81  N1   H1   C2 #2         80 81 36 78         0.000       0.000      0.016
 N1   C2   C3   C9 #10        81 78 78  1         0.100       0.000      0.045
 N1   C2   C9   C3 #3         81 78  1 78        -0.114       0.000      0.045
 C3   C2   C9   N1 #1         78 78  1 81         0.126       0.000      0.045
 C2   C3   N4   N10 #11       78 78 81 40         0.000       0.000      0.045
 C2   C3   N10  N4 #4         78 78 40 81         0.000       0.000      0.045
 N4   C3   N10  C2 #2         81 78 40 78         0.000       0.000      0.045
 C3   N4   C5   C81 #9        78 81  2 80         0.000       0.000      0.025
 C3   N4   C81  C5 #5         78 81 80  2         0.000       0.000      0.025
 C5   N4   C81  C3 #3          2 81 80 78         0.000       0.000      0.025
 N4   C5   C6   H5 #21        81  2  2  5         0.000       0.000      0.020
 N4   C5   H5   C6 #6         81  2  5  2         0.000       0.000      0.020
 C6   C5   H5   N4 #4          2  2  5 81         0.000       0.000      0.020
 C5   C6   N7   H6 #22         2  2  9  5         0.000       0.000      0.020
 C5   C6   H6   N7 #7          2  2  5  9         0.000       0.000      0.020
 N7   C6   H6   C5 #5          9  2  5  2         0.000       0.000      0.020
 N7   C8   C81  O11 #12        9  3 80  6         0.000       0.000      0.130
 N7   C8   O11  C81 #9         9  3  6 80         0.000       0.000      0.130
 C81  C8   O11  N7 #7         80  3  6  9         0.000       0.000      0.130
 N1   C81  N4   C8 #8         81 80 81  3         0.000       0.000      0.080
 N1   C81  C8   N4 #4         81 80  3 81         0.000       0.000      0.080
 N4   C81  C8   N1 #1         81 80  3 81         0.000       0.000      0.080
 C3   N10  H101 H102 #27      78 40 28 28         0.000       0.000     -0.007
 C3   N10  H102 H101 #26      78 40 28 28         0.000       0.000     -0.007
 H101 N10  H102 C3 #3         28 40 28 78         0.000       0.000     -0.007
 C12  C13  C14  C18 #19        1 37 37 37        -1.818       0.003      0.040
 C12  C13  C18  C14 #15        1 37 37 37         1.818       0.003      0.040
 C14  C13  C18  C12 #13       37 37 37  1        -1.792       0.003      0.040
 C13  C14  C15  H14 #30       37 37 37  5        -0.395       0.000      0.015
 C13  C14  H14  C15 #16       37 37  5 37         0.395       0.000      0.015
 C15  C14  H14  C13 #14       37 37  5 37        -0.389       0.000      0.015
 C14  C15  C16  H15 #31       37 37 37  5        -0.278       0.000      0.015
 C14  C15  H15  C16 #17       37 37  5 37         0.278       0.000      0.015
 C16  C15  H15  C14 #15       37 37  5 37        -0.278       0.000      0.015
 C15  C16  C17  H16 #32       37 37 37  5        -0.253       0.000      0.015
 C15  C16  H16  C17 #18       37 37  5 37         0.253       0.000      0.015
 C17  C16  H16  C15 #16       37 37  5 37        -0.253       0.000      0.015
 C16  C17  C18  H17 #33       37 37 37  5        -0.278       0.000      0.015
 C16  C17  H17  C18 #19       37 37  5 37         0.277       0.000      0.015
 C18  C17  H17  C16 #17       37 37  5 37        -0.278       0.000      0.015
 C13  C18  C17  H18 #34       37 37 37  5         0.395       0.000      0.015
 C13  C18  H18  C17 #18       37 37  5 37        -0.396       0.000      0.015
 C17  C18  H18  C13 #14       37 37  5 37         0.389       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0092


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      N4       81  78  78  81     0       0.066     0.000   0.000   7.000   0.000
 N1   C2 #2      C3 #3      N10      81  78  78  40     0    -179.926     0.000   0.000   7.000   0.000
 N1   C2 #2      C9 #10     H91      81  78   1   5     0    -125.384     0.000   0.000   0.000   0.000
 N1   C2 #2      C9 #10     H92      81  78   1   5     0      -5.413     0.000   0.000   0.000   0.000
 N1   C2 #2      C9 #10     H93      81  78   1   5     0     114.579     0.000   0.000   0.000   0.000
 N1   C81 #9     N4 #4      C3       81  80  81  78     0       0.007     0.000   0.000   4.000   0.000
 N1   C81 #9     N4 #4      C5       81  80  81   2     0     180.000     0.000   0.000   4.000   0.000
 N1   C81 #9     C8 #8      N7       81  80   3   9     1    -179.997     0.000   0.000   2.500   0.000
 N1   C81 #9     C8 #8      O11      81  80   3   6     1       0.002     0.000   0.000   2.500   0.000
 C2   N1 #1      C81 #9     N4       78  81  80  81     0       0.036     0.000   0.000   4.000   0.000
 C2   N1 #1      C81 #9     C8       78  81  80   3     0    -179.970     0.000   0.000   4.000   0.000
 C2   C3 #3      N4 #4      C5       78  78  81   2     0     179.962     0.000   0.000   4.000   0.000
 C2   C3 #3      N4 #4      C81      78  78  81  80     0      -0.046     0.000   0.000   4.000   0.000
 C2   C3 #3      N10 #11    H101     78  78  40  28     0     179.957     0.000   0.000   3.600   0.000
 C2   C3 #3      N10 #11    H102     78  78  40  28     0       0.007     0.000   0.000   3.600   0.000
 C3   C2 #2      N1 #1      C81      78  78  81  80     0      -0.065     0.000   0.000   4.000   0.000
 C3   C2 #2      N1 #1      H1       78  78  81  36     0     179.946     0.000   0.000   4.000   0.000
 C3   C2 #2      C9 #10     H91      78  78   1   5     0      54.766     0.000   0.000   0.000   0.000
 C3   C2 #2      C9 #10     H92      78  78   1   5     0     174.736     0.000   0.000   0.000   0.000
 C3   C2 #2      C9 #10     H93      78  78   1   5     0     -65.272     0.000   0.000   0.000   0.000
 C3   N4 #4      C5 #5      C6       78  81   2   2     1     179.989     0.000   0.000   4.800   0.000
 C3   N4 #4      C5 #5      H5       78  81   2   5     1      -0.014     0.000   0.000   4.800   0.000
 C3   N4 #4      C81 #9     C8       78  81  80   3     0    -179.987     0.000   0.000   4.000   0.000
 N4   C3 #3      C2 #2      C9       81  78  78   1     0     179.934     0.000   0.000   7.000   0.000
 N4   C3 #3      N10 #11    H101     81  78  40  28     0      -0.033     0.000   0.000   3.600   0.000
 N4   C3 #3      N10 #11    H102     81  78  40  28     0    -179.984     0.000   0.000   3.600   0.000
 N4   C5 #5      C6 #6      N7       81   2   2   9     0      -0.002     0.000   0.000  12.000   0.000
 N4   C5 #5      C6 #6      H6       81   2   2   5     0     179.999     0.000   0.000  12.000   0.000
 N4   C81 #9     N1 #1      H1       81  80  81  36     0    -179.974     0.000   0.000   4.000   0.000
 N4   C81 #9     C8 #8      N7       81  80   3   9     1      -0.004     0.000   0.000   2.500   0.000
 N4   C81 #9     C8 #8      O11      81  80   3   6     1     179.995     0.000   0.000   2.500   0.000
 C5   N4 #4      C3 #3      N10       2  81  78  40     0      -0.045     0.000   0.000   4.000   0.000
 C5   N4 #4      C81 #9     C8        2  81  80   3     0       0.006     0.000   0.000   4.000   0.000
 C5   C6 #6      N7 #7      C8        2   2   9   3     1       0.003     0.000   0.000   1.800   0.000
 C6   C5 #5      N4 #4      C81       2   2  81  80     1      -0.002     0.000   0.000   4.800   0.000
 C6   N7 #7      C8 #8      C81       2   9   3  80     0       0.000     0.000   0.000  16.000   0.000
 C6   N7 #7      C8 #8      O11       2   9   3   6     0    -179.999     0.000   0.000  16.000   0.000
 N7   C6 #6      C5 #5      H5        9   2   2   5     0    -179.999     0.000   0.000  12.000   0.000
 N7   C8 #8      O11 #12    C12       9   3   6   1     0      -0.001     0.000   0.000   5.500   0.000
 C8   N7 #7      C6 #6      H6        3   9   2   5     1    -179.997     0.000   0.000   1.800   0.000
 C8   C81 #9     N1 #1      H1        3  80  81  36     0       0.019     0.000   0.000   4.000   0.000
 C8   O11 #12    C12 #13    C13       3   6   1  37     0     179.999     0.000   0.000   0.000   0.200
 C8   O11 #12    C12 #13    H121      3   6   1   5     0      60.204     0.428   0.572   0.000  -0.304
 C8   O11 #12    C12 #13    H122      3   6   1   5     0     -60.207     0.428   0.572   0.000  -0.304
 C81  N1 #1      C2 #2      C9       80  81  78   1     0    -179.946     0.000   0.000   4.000   0.000
 C81  N4 #4      C3 #3      N10      80  81  78  40     0     179.947     0.000   0.000   4.000   0.000
 C81  N4 #4      C5 #5      H5       80  81   2   5     1     179.995     0.000   0.000   4.800   0.000
 C81  C8 #8      O11 #12    C12      80   3   6   1     2     180.000     0.000   0.000   5.500   0.000
 C9   C2 #2      N1 #1      H1        1  78  81  36     0       0.065     0.000   0.000   4.000   0.000
 C9   C2 #2      C3 #3      N10       1  78  78  40     0      -0.057     0.000   0.000   7.000   0.000
 O11  C12 #13    C13 #14    C14       6   1  37  37     0     -88.949     0.071   0.000   0.000   0.150
 O11  C12 #13    C13 #14    C18       6   1  37  37     0      88.941     0.071   0.000   0.000   0.150
 C12  C13 #14    C14 #15    C15       1  37  37  37     0     178.703     0.004   0.000   7.000   0.000
 C12  C13 #14    C14 #15    H14       1  37  37   5     0      -1.756     0.007   0.000   7.000   0.000
 C12  C13 #14    C18 #19    C17       1  37  37  37     0    -178.703     0.004   0.000   7.000   0.000
 C12  C13 #14    C18 #19    H18       1  37  37   5     0       1.756     0.007   0.000   7.000   0.000
 C13  C14 #15    C15 #16    C16      37  37  37  37     0      -0.355     0.000   0.000   7.000   0.000
 C13  C14 #15    C15 #16    H15      37  37  37   5     0     179.323     0.001   0.000   7.000   0.000
 C13  C18 #19    C17 #18    C16      37  37  37  37     0       0.356     0.000   0.000   7.000   0.000
 C13  C18 #19    C17 #18    H17      37  37  37   5     0    -179.323     0.001   0.000   7.000   0.000
 C14  C13 #14    C12 #13    H121     37  37   1   5     0      30.815     0.077   0.000  -0.420   0.391
 C14  C13 #14    C12 #13    H122     37  37   1   5     0     151.288     0.085   0.000  -0.420   0.391
 C14  C13 #14    C18 #19    C17      37  37  37  37     0      -0.782     0.001   0.000   7.000   0.000
 C14  C13 #14    C18 #19    H18      37  37  37   5     0     179.677     0.000   0.000   7.000   0.000
 C14  C15 #16    C16 #17    C17      37  37  37  37     0      -0.082     0.000   0.000   7.000   0.000
 C14  C15 #16    C16 #17    H16      37  37  37   5     0     179.625     0.000   0.000   7.000   0.000
 C15  C14 #15    C13 #14    C18      37  37  37  37     0       0.782     0.001   0.000   7.000   0.000
 C15  C16 #17    C17 #18    C18      37  37  37  37     0       0.082     0.000   0.000   7.000   0.000
 C15  C16 #17    C17 #18    H17      37  37  37   5     0     179.762     0.000   0.000   7.000   0.000
 C16  C15 #16    C14 #15    H14      37  37  37   5     0    -179.904     0.000   0.000   7.000   0.000
 C16  C17 #18    C18 #19    H18      37  37  37   5     0     179.904     0.000   0.000   7.000   0.000
 C17  C16 #17    C15 #16    H15      37  37  37   5     0    -179.762     0.000   0.000   7.000   0.000
 C18  C13 #14    C12 #13    H121     37  37   1   5     0    -151.295     0.085   0.000  -0.420   0.391
 C18  C13 #14    C12 #13    H122     37  37   1   5     0     -30.823     0.077   0.000  -0.420   0.391
 C18  C13 #14    C14 #15    H14      37  37  37   5     0    -179.677     0.000   0.000   7.000   0.000
 C18  C17 #18    C16 #17    H16      37  37  37   5     0    -179.626     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5   2   2   5     0       0.002     0.000   0.000  12.000   0.000
 H14  C14 #15    C15 #16    H15       5  37  37   5     0      -0.226     0.000   0.000   7.000   0.000
 H15  C15 #16    C16 #17    H16       5  37  37   5     0      -0.054     0.000   0.000   7.000   0.000
 H16  C16 #17    C17 #18    H17       5  37  37   5     0       0.054     0.000   0.000   7.000   0.000
 H17  C17 #18    C18 #19    H18       5  37  37   5     0       0.226     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.3495


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    92.861    29.473    60.871   -31.398    62.065     1.322

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      N1 #1       3.471    0.033    0.344   -0.311  -11.340  3.975  0.064 
 C5 #5      C2 #2       3.582    0.090    0.468   -0.378    2.858  4.193  0.068 
 C6 #6      N1 #1       3.965   -0.064    0.066   -0.131   -1.216  3.975  0.064 
 C6 #6      C2 #2       4.479   -0.059    0.029   -0.088    0.280  4.193  0.068 
 C6 #6      C3 #3       3.667    0.031    0.356   -0.325    0.628  4.193  0.068 
 N7 #7      N1 #1       3.662   -0.071    0.093   -0.164   29.168  3.736  0.072 
 N7 #7      C2 #2       4.571   -0.044    0.012   -0.057   -8.122  4.015  0.066 
 N7 #7      C3 #3       4.164   -0.063    0.041   -0.104  -21.823  4.015  0.066 
 N7 #7      N4 #4       2.801    1.126    2.054   -0.928   34.127  3.736  0.072 
 C8 #8      C2 #2       3.618    0.011    0.310   -0.300    8.019  4.095  0.067 
 C8 #8      C3 #3       3.576    0.033    0.357   -0.323   19.881  4.095  0.067 
 C8 #8      C5 #5       2.744    3.714    5.482   -1.768   13.249  4.095  0.067 
 C81 #9     C6 #6       2.645    4.739    6.808   -2.069    1.458  4.055  0.066 
 C9 #10     N4 #4       3.669   -0.064    0.113   -0.177   -7.076  3.819  0.068 
 C9 #10     C81 #9      3.633   -0.047    0.173   -0.221    8.533  3.914  0.068 
 N10 #11    N1 #1       3.585   -0.061    0.144   -0.205   42.972  3.791  0.071 
 N10 #11    C5 #5       2.986    1.339    2.323   -0.984  -16.834  4.055  0.068 
 N10 #11    C6 #6       4.318   -0.060    0.030   -0.090   -1.430  4.055  0.068 
 N10 #11    C81 #9      3.531   -0.028    0.235   -0.263  -46.802  3.890  0.070 
 N10 #11    C9 #10      3.305    0.132    0.552   -0.420  -11.175  3.914  0.070 
 O11 #12    N1 #1       2.873    0.504    1.166   -0.662   25.650  3.621  0.074 
 O11 #12    C2 #2       4.215   -0.054    0.026   -0.080   -6.093  3.936  0.063 
 O11 #12    N4 #4       3.581   -0.074    0.085   -0.158   18.551  3.621  0.074 
 O11 #12    C5 #5       4.097   -0.059    0.037   -0.096   -7.886  3.936  0.063 
 O11 #12    C6 #6       3.563   -0.023    0.217   -0.240   -0.622  3.936  0.063 
 C12 #13    N1 #1       4.307   -0.048    0.014   -0.062  -22.593  3.819  0.068 
 C12 #13    C6 #6       4.106   -0.066    0.060   -0.127    0.711  4.075  0.067 
 C12 #13    N7 #7       2.715    2.373    3.734   -1.361  -23.690  3.867  0.069 
 C12 #13    C81 #9      3.640   -0.049    0.169   -0.218   21.465  3.914  0.068 
 C13 #14    N7 #7       4.192   -0.062    0.038   -0.100    6.977  4.015  0.066 
 C13 #14    C8 #8       3.629    0.005    0.299   -0.294   -6.304  4.095  0.067 
 C13 #14    C81 #9      4.677   -0.041    0.010   -0.052   -7.571  4.055  0.066 
 C14 #15    C8 #8       4.439   -0.055    0.024   -0.079   -7.202  4.095  0.067 
 C14 #15    O11 #12     3.194    0.288    0.774   -0.486    4.952  3.936  0.063 
 C15 #16    O11 #12     4.406   -0.045    0.014   -0.060    4.807  3.936  0.063 
 C15 #16    C12 #13     3.808   -0.051    0.156   -0.207   -4.101  4.075  0.067 
 C16 #17    C12 #13     4.308   -0.060    0.032   -0.092   -4.840  4.075  0.067 
 C16 #17    C13 #14     2.804    3.830    5.642   -1.812    1.878  4.193  0.068 
 C17 #18    O11 #12     4.406   -0.045    0.014   -0.060    4.807  3.936  0.063 
 C17 #18    C12 #13     3.808   -0.051    0.156   -0.207   -4.101  4.075  0.067 
 C17 #18    C14 #15     2.789    4.037    5.912   -1.875    1.974  4.193  0.068 
 C18 #19    C8 #8       4.439   -0.055    0.024   -0.079   -7.202  4.095  0.067 
 C18 #19    O11 #12     3.194    0.288    0.774   -0.487    4.952  3.936  0.063 
 C18 #19    C15 #16     2.789    4.037    5.912   -1.875    1.974  4.193  0.068 
 H1 #20     C3 #3       3.219   -0.027    0.063   -0.090   15.289  3.403  0.031 
 H1 #20     N4 #4       3.139   -0.036    0.037   -0.073  -22.108  3.146  0.036 
 H1 #20     C8 #8       2.836    0.035    0.210   -0.175   25.205  3.299  0.033 
 H1 #20     C9 #10      2.827    0.030    0.203   -0.173    6.545  3.276  0.033 
 H5 #21     C3 #3       2.833    0.404    0.729   -0.325    5.779  3.793  0.025 
 H5 #21     N7 #7       3.436   -0.031    0.038   -0.069   -6.655  3.489  0.031 
 H5 #21     C8 #8       3.827   -0.025    0.014   -0.039    8.338  3.633  0.027 
 H5 #21     C81 #9      3.341   -0.023    0.065   -0.088    8.273  3.563  0.029 
 H5 #21     N10 #11     2.777    0.270    0.569   -0.299  -15.788  3.563  0.030 
 H6 #22     N4 #4       3.322   -0.032    0.046   -0.078   -6.968  3.409  0.033 
 H6 #22     C8 #8       3.236   -0.001    0.116   -0.117    7.379  3.633  0.027 
 H6 #22     C81 #9      3.734   -0.027    0.016   -0.042    9.886  3.563  0.029 
 H6 #22     H5 #21      2.471    0.059    0.201   -0.142    2.222  2.970  0.022 
 H91 #23    N1 #1       3.244   -0.029    0.062   -0.091    0.000  3.409  0.033 
 H91 #23    C3 #3       2.918    0.270    0.539   -0.269    0.000  3.793  0.025 
 H91 #23    N10 #11     3.303   -0.020    0.077   -0.098    0.000  3.563  0.030 
 H92 #24    N1 #1       2.609    0.387    0.758   -0.371    0.000  3.409  0.033 
 H92 #24    C3 #3       3.462   -0.012    0.077   -0.089    0.000  3.793  0.025 
 H92 #24    H1 #20      2.508   -0.005    0.081   -0.085    0.000  2.792  0.021 
 H93 #25    N1 #1       3.181   -0.025    0.078   -0.103    0.000  3.409  0.033 
 H93 #25    C3 #3       2.974    0.203    0.441   -0.238    0.000  3.793  0.025 
 H93 #25    N10 #11     3.419   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H101 #26   C2 #2       3.456   -0.031    0.026   -0.057    5.172  3.403  0.031 
 H101 #26   N4 #4       2.698    0.042    0.238   -0.196  -22.806  3.146  0.036 
 H101 #26   C5 #5       2.791    0.117    0.344   -0.227   10.706  3.403  0.031 
 H101 #26   H5 #21      2.228    0.131    0.314   -0.183    8.746  2.792  0.021 
 H102 #27   C2 #2       2.898    0.046    0.225   -0.178    6.151  3.403  0.031 
 H102 #27   N4 #4       3.333   -0.032    0.017   -0.049  -18.524  3.146  0.036 
 H102 #27   C9 #10      3.192   -0.032    0.046   -0.078    6.882  3.276  0.033 
 H121 #28   C6 #6       4.018   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H121 #28   N7 #7       2.687    0.336    0.675   -0.338    0.000  3.489  0.031 
 H121 #28   C8 #8       2.672    0.548    0.948   -0.400    0.000  3.633  0.027 
 H121 #28   C14 #15     2.669    0.821    1.297   -0.476    0.000  3.793  0.025 
 H121 #28   C15 #16     4.043   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H121 #28   C18 #19     3.382   -0.001    0.102   -0.104    0.000  3.793  0.025 
 H122 #29   C6 #6       4.018   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H122 #29   N7 #7       2.687    0.336    0.675   -0.338    0.000  3.489  0.031 
 H122 #29   C8 #8       2.672    0.548    0.948   -0.400    0.000  3.633  0.027 
 H122 #29   C14 #15     3.382   -0.001    0.102   -0.104    0.000  3.793  0.025 
 H122 #29   C17 #18     4.043   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H122 #29   C18 #19     2.669    0.821    1.297   -0.476    0.000  3.793  0.025 
 H14 #30    O11 #12     3.310   -0.035    0.037   -0.073   -6.375  3.325  0.035 
 H14 #30    C12 #13     2.743    0.351    0.677   -0.326    5.664  3.599  0.028 
 H14 #30    C16 #17     3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H14 #30    C17 #18     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H14 #30    C18 #19     3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H14 #30    H121 #28    2.483    0.052    0.190   -0.138    0.000  2.970  0.022 
 H15 #31    C13 #14     3.414   -0.006    0.091   -0.098   -1.548  3.793  0.025 
 H15 #31    C17 #18     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H15 #31    C18 #19     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H15 #31    H14 #30     2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H16 #32    C13 #14     3.892   -0.024    0.018   -0.042   -1.813  3.793  0.025 
 H16 #32    C14 #15     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H16 #32    C18 #19     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H16 #32    H15 #31     2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H17 #33    C13 #14     3.414   -0.006    0.091   -0.098   -1.548  3.793  0.025 
 H17 #33    C14 #15     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H17 #33    C15 #16     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H17 #33    H16 #32     2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H18 #34    O11 #12     3.310   -0.035    0.037   -0.073   -6.375  3.325  0.035 
 H18 #34    C12 #13     2.743    0.351    0.677   -0.326    5.664  3.599  0.028 
 H18 #34    C14 #15     3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H18 #34    C15 #16     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H18 #34    C16 #17     3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H18 #34    H122 #29    2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H18 #34    H17 #33     2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOVRUD

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  3 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    N2 #2        10    C3 #3         3    C4 #4         1
 C5 #5         1    C6 #6         3    O7 #7         7    C8 #8         1
 C11 #9       37    C21 #10      37    C31 #11      37    C41 #12      37
 C51 #13      37    C61 #14      37    N12 #15      81    C22 #16      80
 N32 #17      81    C42 #18      78    C52 #19      78    H2 #20       28
 H41 #21       5    H42 #22       5    H5 #23        5    H81 #24       5
 H82 #25       5    H83 #26       5    H21 #27       5    H31 #28       5
 H51 #29       5    H61 #30       5    H22 #31       5    H32 #32      36
 H421 #33      5    H52 #34       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    N2 #2       NC=O   C3 #3       C=ON   C4 #4       CR  
 C5 #5       CR     C6 #6       C=N    O7 #7       O=CN   C8 #8       CR  
 C11 #9      CB     C21 #10     CB     C31 #11     CB     C41 #12     CB  
 C51 #13     CB     C61 #14     CB     N12 #15     NIM+   C22 #16     CIM+
 N32 #17     NIM+   C42 #18     C5     C52 #19     C5     H2 #20      HNCO
 H41 #21     HC     H42 #22     HC     H5 #23      HC     H81 #24     HC  
 H82 #25     HC     H83 #26     HC     H21 #27     HC     H31 #28     HC  
 H51 #29     HC     H61 #30     HC     H22 #31     HC     H32 #32     HIM+
 H421 #33    HC     H52 #34     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.512    N2 #2     -0.368    C3 #3      0.569    C4 #4      0.061
 C5 #5      0.061    C6 #6      0.303    O7 #7     -0.570    C8 #8      0.000
 C11 #9     0.086    C21 #10   -0.150    C31 #11   -0.150    C41 #12    0.387
 C51 #13   -0.150    C61 #14   -0.150    N12 #15   -0.637    C22 #16    0.650
 N32 #17   -0.700    C42 #18    0.200    C52 #19    0.200    H2 #20     0.370
 H41 #21    0.000    H42 #22    0.000    H5 #23     0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000    H21 #27    0.150    H31 #28    0.150
 H51 #29    0.150    H61 #30    0.150    H22 #31    0.150    H32 #32    0.450
 H421 #33   0.150    H52 #34    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    O7 #7      0.000    C8 #8      0.000
 C11 #9     0.000    C21 #10    0.000    C31 #11    0.000    C41 #12    0.000
 C51 #13    0.000    C61 #14    0.000    N12 #15    0.500    C22 #16    0.000
 N32 #17    0.500    C42 #18    0.000    C52 #19    0.000    H2 #20     0.000
 H41 #21    0.000    H42 #22    0.000    H5 #23     0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000    H21 #27    0.000    H31 #28    0.000
 H51 #29    0.000    H61 #30    0.000    H22 #31    0.000    H32 #32    0.000
 H421 #33   0.000    H52 #34    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     96.48010
 
 Bond Stretching          3.44385
 Angle Bending           15.42389
 Out-of-Plane Bending     0.05762
 Stretch-Bend             1.52875
 Bond Torsion
     Rotatable Bonds     -1.28402
     Ring Bonds           3.19349
     Total Torsion        1.90947
 Nonbonded
     vdW Repulsion       69.90990
     vdW Attraction     -36.37800
     Net vdW             33.53190
 Electrostatic           40.58463
 
     RMS gradient =  3.41E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          9   10     0      1.361    1.347    0.014     0.061     4.480
 N1 #1      C6 #6          9    3     0      1.301    1.290    0.011     0.088    10.077
 N2 #2      C3 #3         10    3     0      1.372    1.369    0.003     0.003     5.829
 N2 #2      H2 #20        10   28     0      1.016    1.015    0.001     0.001     6.663
 C3 #3      C4 #4          3    1     0      1.503    1.492    0.011     0.034     4.190
 C3 #3      O7 #7          3    7     0      1.227    1.222    0.005     0.024    12.950
 C4 #4      C5 #5          1    1     0      1.523    1.508    0.015     0.063     4.258
 C4 #4      H41 #21        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #4      H42 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #5      C6 #6          1    3     0      1.523    1.492    0.031     0.280     4.190
 C5 #5      C8 #8          1    1     0      1.530    1.508    0.022     0.140     4.258
 C5 #5      H5 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      C11 #9         3   37     1      1.504    1.457    0.047     0.637     4.488
 C8 #8      H81 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      H82 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      H83 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #9     C21 #10       37   37     0      1.403    1.374    0.029     0.325     5.573
 C11 #9     C61 #14       37   37     0      1.399    1.374    0.025     0.248     5.573
 C21 #10    C31 #11       37   37     0      1.400    1.374    0.026     0.266     5.573
 C21 #10    H21 #27       37    5     0      1.091    1.084    0.007     0.016     5.306
 C31 #11    C41 #12       37   37     0      1.392    1.374    0.018     0.125     5.573
 C31 #11    H31 #28       37    5     0      1.083    1.084   -0.001     0.000     5.306
 C41 #12    C51 #13       37   37     0      1.395    1.374    0.021     0.163     5.573
 C41 #12    N12 #15       37   81     1      1.471    1.440    0.031     0.295     4.531
 C51 #13    C61 #14       37   37     0      1.404    1.374    0.030     0.348     5.573
 C51 #13    H51 #29       37    5     0      1.083    1.084   -0.001     0.001     5.306
 C61 #14    H61 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 N12 #15    C22 #16       81   80     0      1.347    1.335    0.012     0.085     8.237
 N12 #15    C52 #19       81   78     0      1.400    1.381    0.019     0.121     5.046
 C22 #16    N32 #17       80   81     0      1.338    1.335    0.003     0.004     8.237
 C22 #16    H22 #31       80    5     0      1.082    1.076    0.006     0.013     5.633
 N32 #17    C42 #18       81   78     0      1.369    1.381   -0.012     0.055     5.046
 N32 #17    H32 #32       81   36     0      1.018    1.016    0.002     0.002     6.980
 C42 #18    C52 #19       78   78     0      1.367    1.374   -0.007     0.019     5.573
 C42 #18    H421 #33      78    5     0      1.076    1.080   -0.004     0.006     5.506
 C52 #19    H52 #34       78    5     0      1.076    1.080   -0.004     0.006     5.506

      TOTAL BOND STRAIN ENERGY =     3.4438


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    10    9    3    0     118.429    109.548      8.881      2.214      1.365
 N1   N2 #2      C3     9   10    3    0     126.059    116.443      9.616      2.220      1.174
 N1   N2 #2      H2     9   10   28    0     116.936    114.501      2.435      0.096      0.751
 C3   N2 #2      H2     3   10   28    0     116.720    120.277     -3.557      0.163      0.575
 N2   C3 #3      C4    10    3    1    0     115.235    112.735      2.500      0.132      0.984
 N2   C3 #3      O7    10    3    7    0     122.076    127.152     -5.076      0.530      0.907
 C4   C3 #3      O7     1    3    7    0     122.603    124.410     -1.807      0.068      0.938
 C3   C4 #4      C5     3    1    1    0     111.271    107.517      3.754      0.234      0.777
 C3   C4 #4      H41    3    1    5    0     107.156    108.385     -1.229      0.022      0.650
 C3   C4 #4      H42    3    1    5    0     109.171    108.385      0.786      0.009      0.650
 C5   C4 #4      H41    1    1    5    0     110.298    110.549     -0.251      0.001      0.636
 C5   C4 #4      H42    1    1    5    0     110.762    110.549      0.213      0.001      0.636
 H41  C4 #4      H42    5    1    5    0     108.061    108.836     -0.775      0.007      0.516
 C4   C5 #5      C6     1    1    3    0     108.900    107.517      1.383      0.032      0.777
 C4   C5 #5      C8     1    1    1    0     111.658    109.608      2.050      0.077      0.851
 C4   C5 #5      H5     1    1    5    0     107.232    110.549     -3.317      0.157      0.636
 C6   C5 #5      C8     3    1    1    0     109.945    107.517      2.428      0.099      0.777
 C6   C5 #5      H5     3    1    5    0     110.176    108.385      1.791      0.045      0.650
 C8   C5 #5      H5     1    1    5    0     108.891    110.549     -1.658      0.039      0.636
 N1   C6 #6      C5     9    3    1    0     121.761    119.788      1.973      0.082      0.978
 N1   C6 #6      C11    9    3   37    1     118.247    119.569     -1.322      0.039      0.997
 C5   C6 #6      C11    1    3   37    1     119.969    115.191      4.778      0.508      1.051
 C5   C8 #8      H81    1    1    5    0     111.181    110.549      0.632      0.006      0.636
 C5   C8 #8      H82    1    1    5    0     111.907    110.549      1.358      0.025      0.636
 C5   C8 #8      H83    1    1    5    0     110.719    110.549      0.170      0.000      0.636
 H81  C8 #8      H82    5    1    5    0     107.000    108.836     -1.836      0.039      0.516
 H81  C8 #8      H83    5    1    5    0     107.795    108.836     -1.041      0.012      0.516
 H82  C8 #8      H83    5    1    5    0     108.051    108.836     -0.785      0.007      0.516
 C6   C11 #9     C21    3   37   37    1     118.540    114.475      4.065      0.281      0.798
 C6   C11 #9     C61    3   37   37    1     122.923    114.475      8.448      1.175      0.798
 C21  C11 #9     C61   37   37   37    0     118.536    119.977     -1.441      0.031      0.669
 C11  C21 #10    C31   37   37   37    0     121.096    119.977      1.119      0.018      0.669
 C11  C21 #10    H21   37   37    5    0     120.175    120.571     -0.396      0.002      0.563
 C31  C21 #10    H21   37   37    5    0     118.729    120.571     -1.842      0.042      0.563
 C21  C31 #11    C41   37   37   37    0     119.587    119.977     -0.390      0.002      0.669
 C21  C31 #11    H31   37   37    5    0     117.403    120.571     -3.168      0.127      0.563
 C41  C31 #11    H31   37   37    5    0     123.005    120.571      2.434      0.072      0.563
 C31  C41 #12    C51   37   37   37    0     120.252    119.977      0.275      0.001      0.669
 C31  C41 #12    N12   37   37   81    1     119.600    111.759      7.841      1.406      1.104
 C51  C41 #12    N12   37   37   81    1     120.148    111.759      8.389      1.603      1.104
 C41  C51 #13    C61   37   37   37    0     119.871    119.977     -0.106      0.000      0.669
 C41  C51 #13    H51   37   37    5    0     122.976    120.571      2.405      0.070      0.563
 C61  C51 #13    H51   37   37    5    0     117.151    120.571     -3.420      0.148      0.563
 C11  C61 #14    C51   37   37   37    0     120.656    119.977      0.679      0.007      0.669
 C11  C61 #14    H61   37   37    5    0     121.392    120.571      0.821      0.008      0.563
 C51  C61 #14    H61   37   37    5    0     117.948    120.571     -2.623      0.086      0.563
 C41  N12 #15    C22   37   81   80    1     124.652    123.333      1.319      0.036      0.940
 C41  N12 #15    C52   37   81   78    1     127.622    126.208      1.414      0.038      0.884
 C22  N12 #15    C52   80   81   78    0     107.725    110.556     -2.831      0.171      0.957
 N12  C22 #16    N32   81   80   81    0     108.051    108.609     -0.558      0.008      1.205
 N12  C22 #16    H22   81   80    5    0     127.718    125.682      2.036      0.058      0.651
 N32  C22 #16    H22   81   80    5    0     124.228    125.682     -1.454      0.030      0.651
 C22  N32 #17    C42   80   81   78    0     110.404    110.556     -0.152      0.000      0.957
 C22  N32 #17    H32   80   81   36    0     124.136    124.787     -0.651      0.005      0.575
 C42  N32 #17    H32   78   81   36    0     125.460    124.658      0.802      0.008      0.578
 N32  C42 #18    C52   81   78   78    0     106.243    105.130      1.113      0.035      1.302
 N32  C42 #18    H421  81   78    5    0     119.224    109.881      9.343      0.969      0.542
 C52  C42 #18    H421  78   78    5    0     134.533    128.000      6.533      0.488      0.546
 N12  C52 #19    C42   81   78   78    0     107.577    105.130      2.447      0.168      1.302
 N12  C52 #19    H52   81   78    5    0     120.805    109.881     10.924      1.310      0.542
 C42  C52 #19    H52   78   78    5    0     131.615    128.000      3.615      0.153      0.546

     TOTAL ANGLE STRAIN ENERGY =    15.4239


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    10    9    3    0     118.429      8.881      0.014      0.093      0.300
 C6   N1 #1      N2     3    9   10    0     118.429      8.881      0.011      0.075      0.300
 N1   N2 #2      C3     9   10    3    0     126.059      9.616      0.014      0.101      0.300
 C3   N2 #2      N1     3   10    9    0     126.059      9.616      0.003      0.019      0.300
 N1   N2 #2      H2     9   10   28    0     116.936      2.435      0.014      0.025      0.300
 H2   N2 #2      N1    28   10    9    0     116.936      2.435      0.001      0.001      0.100
 C3   N2 #2      H2     3   10   28    0     116.720     -3.557      0.003     -0.003      0.137
 H2   N2 #2      C3    28   10    3    0     116.720     -3.557      0.001     -0.001      0.066
 N2   C3 #3      C4    10    3    1    0     115.235      2.500      0.003      0.012      0.732
 C4   C3 #3      N2     1    3   10    0     115.235      2.500      0.011      0.015      0.223
 N2   C3 #3      O7    10    3    7    0     122.076     -5.076      0.003     -0.012      0.353
 O7   C3 #3      N2     7    3   10    0     122.076     -5.076      0.005     -0.050      0.771
 C4   C3 #3      O7     1    3    7    0     122.603     -1.807      0.011     -0.008      0.154
 O7   C3 #3      C4     7    3    1    0     122.603     -1.807      0.005     -0.020      0.856
 C3   C4 #4      C5     3    1    1    0     111.271      3.754      0.011      0.009      0.092
 C5   C4 #4      C3     1    1    3    0     111.271      3.754      0.015      0.029      0.211
 C3   C4 #4      H41    3    1    5    0     107.156     -1.229      0.011     -0.005      0.157
 H41  C4 #4      C3     5    1    3    0     107.156     -1.229      0.004     -0.001      0.115
 C3   C4 #4      H42    3    1    5    0     109.171      0.786      0.011      0.003      0.157
 H42  C4 #4      C3     5    1    3    0     109.171      0.786      0.002      0.001      0.115
 C5   C4 #4      H41    1    1    5    0     110.298     -0.251      0.015     -0.002      0.227
 H41  C4 #4      C5     5    1    1    0     110.298     -0.251      0.004      0.000      0.070
 C5   C4 #4      H42    1    1    5    0     110.762      0.213      0.015      0.002      0.227
 H42  C4 #4      C5     5    1    1    0     110.762      0.213      0.002      0.000      0.070
 H41  C4 #4      H42    5    1    5    0     108.061     -0.775      0.004     -0.001      0.115
 H42  C4 #4      H41    5    1    5    0     108.061     -0.775      0.002     -0.001      0.115
 C4   C5 #5      C6     1    1    3    0     108.900      1.383      0.015      0.011      0.211
 C6   C5 #5      C4     3    1    1    0     108.900      1.383      0.031      0.010      0.092
 C4   C5 #5      C8     1    1    1    0     111.658      2.050      0.015      0.015      0.206
 C8   C5 #5      C4     1    1    1    0     111.658      2.050      0.022      0.023      0.206
 C4   C5 #5      H5     1    1    5    0     107.232     -3.317      0.015     -0.028      0.227
 H5   C5 #5      C4     5    1    1    0     107.232     -3.317      0.002     -0.001      0.070
 C6   C5 #5      C8     3    1    1    0     109.945      2.428      0.031      0.018      0.092
 C8   C5 #5      C6     1    1    3    0     109.945      2.428      0.022      0.028      0.211
 C6   C5 #5      H5     3    1    5    0     110.176      1.791      0.031      0.022      0.157
 H5   C5 #5      C6     5    1    3    0     110.176      1.791      0.002      0.001      0.115
 C8   C5 #5      H5     1    1    5    0     108.891     -1.658      0.022     -0.021      0.227
 H5   C5 #5      C8     5    1    1    0     108.891     -1.658      0.002     -0.001      0.070
 N1   C6 #6      C5     9    3    1    0     121.761      1.973      0.011      0.017      0.300
 C5   C6 #6      N1     1    3    9    0     121.761      1.973      0.031      0.047      0.300
 N1   C6 #6      C11    9    3   37    2     118.247     -1.322      0.011     -0.011      0.300
 C11  C6 #6      N1    37    3    9    2     118.247     -1.322      0.047     -0.046      0.300
 C5   C6 #6      C11    1    3   37    2     119.969      4.778      0.031      0.082      0.217
 C11  C6 #6      C5    37    3    1    2     119.969      4.778      0.047      0.116      0.207
 C5   C8 #8      H81    1    1    5    0     111.181      0.632      0.022      0.008      0.227
 H81  C8 #8      C5     5    1    1    0     111.181      0.632      0.002      0.000      0.070
 C5   C8 #8      H82    1    1    5    0     111.907      1.358      0.022      0.017      0.227
 H82  C8 #8      C5     5    1    1    0     111.907      1.358      0.002      0.001      0.070
 C5   C8 #8      H83    1    1    5    0     110.719      0.170      0.022      0.002      0.227
 H83  C8 #8      C5     5    1    1    0     110.719      0.170      0.002      0.000      0.070
 H81  C8 #8      H82    5    1    5    0     107.000     -1.836      0.002     -0.001      0.115
 H82  C8 #8      H81    5    1    5    0     107.000     -1.836      0.002     -0.001      0.115
 H81  C8 #8      H83    5    1    5    0     107.795     -1.041      0.002     -0.001      0.115
 H83  C8 #8      H81    5    1    5    0     107.795     -1.041      0.002     -0.001      0.115
 H82  C8 #8      H83    5    1    5    0     108.051     -0.785      0.002     -0.001      0.115
 H83  C8 #8      H82    5    1    5    0     108.051     -0.785      0.002      0.000      0.115
 C6   C11 #9     C21    3   37   37    1     118.540      4.065      0.047      0.085      0.179
 C21  C11 #9     C6    37   37    3    1     118.540      4.065      0.029      0.065      0.217
 C6   C11 #9     C61    3   37   37    1     122.923      8.448      0.047      0.177      0.179
 C61  C11 #9     C6    37   37    3    1     122.923      8.448      0.025      0.117      0.217
 C21  C11 #9     C61   37   37   37    0     118.536     -1.441      0.029      0.044     -0.411
 C61  C11 #9     C21   37   37   37    0     118.536     -1.441      0.025      0.038     -0.411
 C11  C21 #10    C31   37   37   37    0     121.096      1.119      0.029     -0.034     -0.411
 C31  C21 #10    C11   37   37   37    0     121.096      1.119      0.026     -0.031     -0.411
 C11  C21 #10    H21   37   37    5    0     120.175     -0.396      0.029     -0.007      0.250
 H21  C21 #10    C11    5   37   37    0     120.175     -0.396      0.007     -0.002      0.279
 C31  C21 #10    H21   37   37    5    0     118.729     -1.842      0.026     -0.031      0.250
 H21  C21 #10    C31    5   37   37    0     118.729     -1.842      0.007     -0.009      0.279
 C21  C31 #11    C41   37   37   37    0     119.587     -0.390      0.026      0.011     -0.411
 C41  C31 #11    C21   37   37   37    0     119.587     -0.390      0.018      0.007     -0.411
 C21  C31 #11    H31   37   37    5    0     117.403     -3.168      0.026     -0.053      0.250
 H31  C31 #11    C21    5   37   37    0     117.403     -3.168     -0.001      0.002      0.279
 C41  C31 #11    H31   37   37    5    0     123.005      2.434      0.018      0.027      0.250
 H31  C31 #11    C41    5   37   37    0     123.005      2.434     -0.001     -0.002      0.279
 C31  C41 #12    C51   37   37   37    0     120.252      0.275      0.018     -0.005     -0.411
 C51  C41 #12    C31   37   37   37    0     120.252      0.275      0.021     -0.006     -0.411
 C31  C41 #12    N12   37   37   81    2     119.600      7.841      0.018      0.106      0.300
 N12  C41 #12    C31   81   37   37    2     119.600      7.841      0.031      0.183      0.300
 C51  C41 #12    N12   37   37   81    2     120.148      8.389      0.021      0.130      0.300
 N12  C41 #12    C51   81   37   37    2     120.148      8.389      0.031      0.196      0.300
 C41  C51 #13    C61   37   37   37    0     119.871     -0.106      0.021      0.002     -0.411
 C61  C51 #13    C41   37   37   37    0     119.871     -0.106      0.030      0.003     -0.411
 C41  C51 #13    H51   37   37    5    0     122.976      2.405      0.021      0.031      0.250
 H51  C51 #13    C41    5   37   37    0     122.976      2.405     -0.001     -0.002      0.279
 C61  C51 #13    H51   37   37    5    0     117.151     -3.420      0.030     -0.065      0.250
 H51  C51 #13    C61    5   37   37    0     117.151     -3.420     -0.001      0.003      0.279
 C11  C61 #14    C51   37   37   37    0     120.656      0.679      0.025     -0.018     -0.411
 C51  C61 #14    C11   37   37   37    0     120.656      0.679      0.030     -0.021     -0.411
 C11  C61 #14    H61   37   37    5    0     121.392      0.821      0.025      0.013      0.250
 H61  C61 #14    C11    5   37   37    0     121.392      0.821      0.003      0.002      0.279
 C51  C61 #14    H61   37   37    5    0     117.948     -2.623      0.030     -0.050      0.250
 H61  C61 #14    C51    5   37   37    0     117.948     -2.623      0.003     -0.006      0.279
 C41  N12 #15    C22   37   81   80    1     124.652      1.319      0.031      0.031      0.300
 C22  N12 #15    C41   80   81   37    1     124.652      1.319      0.012      0.012      0.300
 C41  N12 #15    C52   37   81   78    1     127.622      1.414      0.031      0.033      0.300
 C52  N12 #15    C41   78   81   37    1     127.622      1.414      0.019      0.020      0.300
 C22  N12 #15    C52   80   81   78    0     107.725     -2.831      0.012     -0.036      0.419
 C52  N12 #15    C22   78   81   80    0     107.725     -2.831      0.019     -0.048      0.366
 N12  C22 #16    N32   81   80   81    0     108.051     -0.558      0.012     -0.012      0.732
 N32  C22 #16    N12   81   80   81    0     108.051     -0.558      0.003     -0.003      0.732
 N12  C22 #16    H22   81   80    5    0     127.718      2.036      0.012      0.043      0.691
 H22  C22 #16    N12    5   80   81    0     127.718      2.036      0.006     -0.003     -0.101
 N32  C22 #16    H22   81   80    5    0     124.228     -1.454      0.003     -0.007      0.691
 H22  C22 #16    N32    5   80   81    0     124.228     -1.454      0.006      0.002     -0.101
 C22  N32 #17    C42   80   81   78    0     110.404     -0.152      0.003      0.000      0.419
 C42  N32 #17    C22   78   81   80    0     110.404     -0.152     -0.012      0.002      0.366
 C22  N32 #17    H32   80   81   36    0     124.136     -0.651      0.003     -0.002      0.422
 H32  N32 #17    C22   36   81   80    0     124.136     -0.651      0.002      0.000      0.018
 C42  N32 #17    H32   78   81   36    0     125.460      0.802     -0.012     -0.009      0.368
 H32  N32 #17    C42   36   81   78    0     125.460      0.802      0.002      0.000      0.021
 N32  C42 #18    C52   81   78   78    0     106.243      1.113     -0.012     -0.011      0.314
 C52  C42 #18    N32   78   78   81    0     106.243      1.113     -0.007      0.008     -0.398
 N32  C42 #18    H421  81   78    5    0     119.224      9.343     -0.012     -0.071      0.250
 H421 C42 #18    N32    5   78   81    0     119.224      9.343     -0.004     -0.008      0.083
 C52  C42 #18    H421  78   78    5    0     134.533      6.533     -0.007     -0.028      0.250
 H421 C42 #18    C52    5   78   78    0     134.533      6.533     -0.004     -0.018      0.279
 N12  C52 #19    C42   81   78   78    0     107.577      2.447      0.019      0.036      0.314
 C42  C52 #19    N12   78   78   81    0     107.577      2.447     -0.007      0.017     -0.398
 N12  C52 #19    H52   81   78    5    0     120.805     10.924      0.019      0.127      0.250
 H52  C52 #19    N12    5   78   81    0     120.805     10.924     -0.004     -0.009      0.083
 C42  C52 #19    H52   78   78    5    0     131.615      3.615     -0.007     -0.015      0.250
 H52  C52 #19    C42    5   78   78    0     131.615      3.615     -0.004     -0.010      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5288


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   C3   H2 #20         9 10  3 28         5.673      -0.014     -0.020
 N1   N2   H2   C3 #3          9 10 28  3        -5.143      -0.012     -0.020
 C3   N2   H2   N1 #1          3 10 28  9         5.133      -0.012     -0.020
 N2   C3   C4   O7 #7         10  3  1  7         2.788       0.022      0.129
 N2   C3   O7   C4 #4         10  3  7  1        -2.977       0.025      0.129
 C4   C3   O7   N2 #2          1  3  7 10         2.994       0.025      0.129
 N1   C6   C5   C11 #9         9  3  1 37         1.513       0.007      0.130
 N1   C6   C11  C5 #5          9  3 37  1        -1.460       0.006      0.130
 C5   C6   C11  N1 #1          1  3 37  9         1.485       0.006      0.130
 C6   C11  C21  C61 #14        3 37 37 37        -0.378       0.000      0.027
 C6   C11  C61  C21 #10        3 37 37 37         0.396       0.000      0.027
 C21  C11  C61  C6 #6         37 37 37  3        -0.378       0.000      0.027
 C11  C21  C31  H21 #27       37 37 37  5         0.067       0.000      0.015
 C11  C21  H21  C31 #11       37 37  5 37        -0.067       0.000      0.015
 C31  C21  H21  C11 #9        37 37  5 37         0.066       0.000      0.015
 C21  C31  C41  H31 #28       37 37 37  5         0.712       0.000      0.015
 C21  C31  H31  C41 #12       37 37  5 37        -0.698       0.000      0.015
 C41  C31  H31  C21 #10       37 37  5 37         0.739       0.000      0.015
 C31  C41  C51  N12 #15       37 37 37 81         0.084       0.000      0.035
 C31  C41  N12  C51 #13       37 37 81 37        -0.084       0.000      0.035
 C51  C41  N12  C31 #11       37 37 81 37         0.084       0.000      0.035
 C41  C51  C61  H51 #29       37 37 37  5        -0.464       0.000      0.015
 C41  C51  H51  C61 #14       37 37  5 37         0.480       0.000      0.015
 C61  C51  H51  C41 #12       37 37  5 37        -0.452       0.000      0.015
 C11  C61  C51  H61 #30       37 37 37  5        -0.606       0.000      0.015
 C11  C61  H61  C51 #13       37 37  5 37         0.611       0.000      0.015
 C51  C61  H61  C11 #9        37 37  5 37        -0.590       0.000      0.015
 C41  N12  C22  C52 #19       37 81 80 78         0.259       0.000      0.025
 C41  N12  C52  C22 #16       37 81 78 80        -0.269       0.000      0.025
 C22  N12  C52  C41 #12       80 81 78 37         0.224       0.000      0.025
 N12  C22  N32  H22 #31       81 80 81  5        -0.479       0.000      0.057
 N12  C22  H22  N32 #17       81 80  5 81         0.576       0.000      0.057
 N32  C22  H22  N12 #15       81 80  5 81        -0.551       0.000      0.057
 C22  N32  C42  H32 #32       80 81 78 36        -0.206       0.000      0.016
 C22  N32  H32  C42 #18       80 81 36 78         0.234       0.000      0.016
 C42  N32  H32  C22 #16       78 81 36 80        -0.237       0.000      0.016
 N32  C42  C52  H421 #33      81 78 78  5         0.120       0.000      0.046
 N32  C42  H421 C52 #19       81 78  5 78        -0.132       0.000      0.046
 C52  C42  H421 N32 #17       78 78  5 81         0.162       0.000      0.046
 N12  C52  C42  H52 #34       81 78 78  5        -0.491       0.000      0.046
 N12  C52  H52  C42 #18       81 78  5 78         0.545       0.000      0.046
 C42  C52  H52  N12 #15       78 78  5 81        -0.626       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0576


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      C4        9  10   3   1     0      -0.578     0.001   0.000   6.000   0.000
 N1   N2 #2      C3 #3      O7        9  10   3   7     0    -177.287     0.013   0.000   6.000   0.000
 N1   C6 #6      C5 #5      C4        9   3   1   1     0      34.879     0.243   0.000   0.400   0.300
 N1   C6 #6      C5 #5      C8        9   3   1   1     0     -87.754     0.532   0.000   0.400   0.300
 N1   C6 #6      C5 #5      H5        9   3   1   5     0     152.228     0.219   0.000   0.400   0.300
 N1   C6 #6      C11 #9     C21       9   3  37  37     1     -12.628     0.119   0.000   2.500   0.000
 N1   C6 #6      C11 #9     C61       9   3  37  37     1     166.922     0.128   0.000   2.500   0.000
 N2   N1 #1      C6 #6      C5       10   9   3   1     0      -3.284     0.053   0.000  16.000   0.000
 N2   N1 #1      C6 #6      C11      10   9   3  37     0     178.433     0.012   0.000  16.000   0.000
 N2   C3 #3      C4 #4      C5       10   3   1   1     0      33.404     0.058  -0.927   1.112   1.388
 N2   C3 #3      C4 #4      H41      10   3   1   5     0     -87.245     0.513  -0.412   0.693   0.087
 N2   C3 #3      C4 #4      H42      10   3   1   5     0     155.958     0.127  -0.412   0.693   0.087
 C3   N2 #2      N1 #1      C6        3  10   9   3     0     -16.157     0.465   0.000   6.000   0.000
 C3   C4 #4      C5 #5      C6        3   1   1   3     0     -47.534     0.254   0.443   0.000  -1.140
 C3   C4 #4      C5 #5      C8        3   1   1   1     0      74.061    -0.084   0.066  -0.156   0.143
 C3   C4 #4      C5 #5      H5        3   1   1   5     0    -166.736     0.000  -0.256   0.058   0.000
 C4   C3 #3      N2 #2      H2        1   3  10  28     0     173.068     0.127  -0.294   5.805   1.342
 C4   C5 #5      C6 #6      C11       1   1   3  37     2    -146.868     0.353   0.000   0.500   0.350
 C4   C5 #5      C8 #8      H81       1   1   1   5     0     178.807     0.000   0.639  -0.630   0.264
 C4   C5 #5      C8 #8      H82       1   1   1   5     0     -61.604    -0.016   0.639  -0.630   0.264
 C4   C5 #5      C8 #8      H83       1   1   1   5     0      59.005     0.021   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      O7        1   1   3   7     0    -149.906     0.254   0.825   0.139   0.325
 C5   C6 #6      C11 #9     C21       1   3  37  37     1     169.058     0.087   0.000   2.428   0.000
 C5   C6 #6      C11 #9     C61       1   3  37  37     1     -11.392     0.095   0.000   2.428   0.000
 C6   N1 #1      N2 #2      H2        3   9  10  28     0     170.209     0.174   0.000   6.000   0.000
 C6   C5 #5      C4 #4      H41       3   1   1   5     0      71.248    -0.117  -0.256   0.058   0.000
 C6   C5 #5      C4 #4      H42       3   1   1   5     0    -169.165     0.000  -0.256   0.058   0.000
 C6   C5 #5      C8 #8      H81       3   1   1   5     0     -60.204    -0.148  -0.256   0.058   0.000
 C6   C5 #5      C8 #8      H82       3   1   1   5     0      59.385    -0.150  -0.256   0.058   0.000
 C6   C5 #5      C8 #8      H83       3   1   1   5     0     179.994     0.000  -0.256   0.058   0.000
 C6   C11 #9     C21 #10    C31       3  37  37  37     0     179.719     0.000   0.000   7.000   0.000
 C6   C11 #9     C21 #10    H21       3  37  37   5     0      -0.203     0.000   0.000   7.000   0.000
 C6   C11 #9     C61 #14    C51       3  37  37  37     0    -179.603     0.000   0.000   7.000   0.000
 C6   C11 #9     C61 #14    H61       3  37  37   5     0      -0.313     0.000   0.000   7.000   0.000
 O7   C3 #3      N2 #2      H2        7   3  10  28     0      -3.641     1.004   1.435   4.975  -0.454
 O7   C3 #3      C4 #4      H41       7   3   1   5     0      89.445    -0.925   0.659  -1.407   0.308
 O7   C3 #3      C4 #4      H42       7   3   1   5     0     -27.353     0.500   0.659  -1.407   0.308
 C8   C5 #5      C4 #4      H41       1   1   1   5     0    -167.156     0.006   0.639  -0.630   0.264
 C8   C5 #5      C4 #4      H42       1   1   1   5     0     -47.570     0.219   0.639  -0.630   0.264
 C8   C5 #5      C6 #6      C11       1   1   3  37     2      90.500     0.680   0.000   0.500   0.350
 C11  C6 #6      C5 #5      H5       37   3   1   5     2     -29.519     0.029   0.000   0.000   0.056
 C11  C21 #10    C31 #11    C41      37  37  37  37     0      -0.184     0.000   0.000   7.000   0.000
 C11  C21 #10    C31 #11    H31      37  37  37   5     0    -179.381     0.001   0.000   7.000   0.000
 C11  C61 #14    C51 #13    C41      37  37  37  37     0      -0.007     0.000   0.000   7.000   0.000
 C11  C61 #14    C51 #13    H51      37  37  37   5     0    -179.485     0.001   0.000   7.000   0.000
 C21  C11 #9     C61 #14    C51      37  37  37  37     0      -0.053     0.000   0.000   7.000   0.000
 C21  C11 #9     C61 #14    H61      37  37  37   5     0     179.237     0.001   0.000   7.000   0.000
 C21  C31 #11    C41 #12    C51      37  37  37  37     0       0.120     0.000   0.000   7.000   0.000
 C21  C31 #11    C41 #12    N12      37  37  37  81     0    -179.782     0.000   0.000   7.000   0.000
 C31  C21 #10    C11 #9     C61      37  37  37  37     0       0.149     0.000   0.000   7.000   0.000
 C31  C41 #12    C51 #13    C61      37  37  37  37     0      -0.027     0.000   0.000   7.000   0.000
 C31  C41 #12    C51 #13    H51      37  37  37   5     0     179.420     0.001   0.000   7.000   0.000
 C31  C41 #12    N12 #15    C22      37  37  81  80     1     173.551     0.061   0.000   4.800   0.000
 C31  C41 #12    N12 #15    C52      37  37  81  78     1      -6.122     0.055   0.000   4.800   0.000
 C41  C31 #11    C21 #10    H21      37  37  37   5     0     179.740     0.000   0.000   7.000   0.000
 C41  C51 #13    C61 #14    H61      37  37  37   5     0    -179.321     0.001   0.000   7.000   0.000
 C41  N12 #15    C22 #16    N32      37  81  80  81     0    -179.907     0.000   0.000   4.000   0.000
 C41  N12 #15    C22 #16    H22      37  81  80   5     0      -0.513     0.000   0.000   4.000   0.000
 C41  N12 #15    C52 #19    C42      37  81  78  78     0     179.845     0.000   0.000   4.000   0.000
 C41  N12 #15    C52 #19    H52      37  81  78   5     0      -0.726     0.001   0.000   4.000   0.000
 C51  C41 #12    C31 #11    H31      37  37  37   5     0     179.271     0.001   0.000   7.000   0.000
 C51  C41 #12    N12 #15    C22      37  37  81  80     1      -6.351     0.059   0.000   4.800   0.000
 C51  C41 #12    N12 #15    C52      37  37  81  78     1     173.976     0.053   0.000   4.800   0.000
 C61  C11 #9     C21 #10    H21      37  37  37   5     0    -179.773     0.000   0.000   7.000   0.000
 C61  C51 #13    C41 #12    N12      37  37  37  81     0     179.876     0.000   0.000   7.000   0.000
 N12  C41 #12    C31 #11    H31      81  37  37   5     0      -0.632     0.001   0.000   7.000   0.000
 N12  C41 #12    C51 #13    H51      81  37  37   5     0      -0.678     0.001   0.000   7.000   0.000
 N12  C22 #16    N32 #17    C42      81  80  81  78     0       0.167     0.000   0.000   4.000   0.000
 N12  C22 #16    N32 #17    H32      81  80  81  36     0     179.918     0.000   0.000   4.000   0.000
 N12  C52 #19    C42 #18    N32      81  78  78  81     0      -0.027     0.000   0.000   7.000   0.000
 N12  C52 #19    C42 #18    H421     81  78  78   5     0     179.804     0.000   0.000   7.000   0.000
 C22  N12 #15    C52 #19    C42      80  81  78  78     0       0.128     0.000   0.000   4.000   0.000
 C22  N12 #15    C52 #19    H52      80  81  78   5     0     179.557     0.000   0.000   4.000   0.000
 C22  N32 #17    C42 #18    C52      80  81  78  78     0      -0.085     0.000   0.000   4.000   0.000
 C22  N32 #17    C42 #18    H421     80  81  78   5     0    -179.947     0.000   0.000   4.000   0.000
 N32  C22 #16    N12 #15    C52      81  80  81  78     0      -0.179     0.000   0.000   4.000   0.000
 N32  C42 #18    C52 #19    H52      81  78  78   5     0    -179.371     0.001   0.000   7.000   0.000
 C42  N32 #17    C22 #16    H22      78  81  80   5     0    -179.253     0.001   0.000   4.000   0.000
 C52  N12 #15    C22 #16    H22      78  81  80   5     0     179.215     0.001   0.000   4.000   0.000
 C52  C42 #18    N32 #17    H32      78  78  81  36     0    -179.832     0.000   0.000   4.000   0.000
 H41  C4 #4      C5 #5      H5        5   1   1   5     0     -47.953    -0.497   0.284  -1.386   0.314
 H42  C4 #4      C5 #5      H5        5   1   1   5     0      71.633    -1.033   0.284  -1.386   0.314
 H5   C5 #5      C8 #8      H81       5   1   1   5     0      60.592    -0.840   0.284  -1.386   0.314
 H5   C5 #5      C8 #8      H82       5   1   1   5     0    -179.819     0.000   0.284  -1.386   0.314
 H5   C5 #5      C8 #8      H83       5   1   1   5     0     -59.210    -0.808   0.284  -1.386   0.314
 H21  C21 #10    C31 #11    H31       5  37  37   5     0       0.542     0.001   0.000   7.000   0.000
 H51  C51 #13    C61 #14    H61       5  37  37   5     0       1.201     0.003   0.000   7.000   0.000
 H22  C22 #16    N32 #17    H32       5  80  81  36     0       0.497     0.000   0.000   4.000   0.000
 H32  N32 #17    C42 #18    H421     36  81  78   5     0       0.306     0.000   0.000   4.000   0.000
 H421 C42 #18    C52 #19    H52       5  78  78   5     0       0.460     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.9095


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    72.833    33.532    69.910   -36.378    40.585    -1.284

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.825    1.501    2.556   -1.055   -2.705  3.867  0.069 
 C5 #5      N2 #2       2.754    2.339    3.693   -1.354   -1.994  3.914  0.070 
 C6 #6      C3 #3       2.806    2.242    3.547   -1.305   15.025  3.984  0.068 
 O7 #7      N1 #1       3.543   -0.069    0.106   -0.176   20.229  3.655  0.072 
 O7 #7      C5 #5       3.605   -0.063    0.108   -0.171   -2.369  3.747  0.067 
 O7 #7      C6 #6       4.028   -0.057    0.028   -0.086  -14.053  3.776  0.066 
 C8 #8      N1 #1       3.259    0.138    0.559   -0.422    0.000  3.867  0.069 
 C8 #8      N2 #2       3.386    0.058    0.417   -0.359    0.000  3.914  0.070 
 C8 #8      C3 #3       3.133    0.486    1.106   -0.620    0.000  3.961  0.068 
 C8 #8      O7 #7       4.018   -0.057    0.027   -0.084    0.000  3.747  0.067 
 C11 #9     N2 #2       3.665   -0.023    0.240   -0.262   -2.126  4.055  0.068 
 C11 #9     C3 #3       4.300   -0.062    0.036   -0.097    3.744  4.095  0.067 
 C11 #9     C4 #4       3.818   -0.052    0.151   -0.204    0.339  4.075  0.067 
 C11 #9     C8 #8       3.408    0.161    0.586   -0.425    0.000  4.075  0.067 
 C21 #10    N1 #1       2.803    2.413    3.763   -1.350    6.704  4.015  0.066 
 C21 #10    N2 #2       4.157   -0.066    0.049   -0.115    4.357  4.055  0.068 
 C21 #10    C5 #5       3.882   -0.060    0.123   -0.183   -0.580  4.075  0.067 
 C21 #10    C8 #8       4.683   -0.043    0.011   -0.053    0.000  4.075  0.067 
 C31 #11    N1 #1       4.200   -0.062    0.037   -0.099    6.001  4.015  0.066 
 C31 #11    C6 #6       3.801   -0.047    0.171   -0.218   -2.938  4.095  0.067 
 C41 #12    C6 #6       4.315   -0.061    0.034   -0.095    8.915  4.095  0.067 
 C41 #12    C11 #9      2.812    3.723    5.502   -1.779    2.902  4.193  0.068 
 C51 #13    C5 #5       4.440   -0.054    0.022   -0.076   -0.677  4.075  0.067 
 C51 #13    C6 #6       3.834   -0.052    0.153   -0.206   -2.912  4.095  0.067 
 C51 #13    C21 #10     2.786    4.082    5.971   -1.889    1.976  4.193  0.068 
 C61 #14    N1 #1       3.689   -0.039    0.192   -0.230    5.115  4.015  0.066 
 C61 #14    C4 #4       4.435   -0.054    0.022   -0.076   -0.677  4.075  0.067 
 C61 #14    C5 #5       3.039    1.117    2.006   -0.889   -0.738  4.075  0.067 
 C61 #14    C8 #8       3.564    0.030    0.349   -0.319    0.000  4.075  0.067 
 C61 #14    C31 #11     2.795    3.953    5.802   -1.850    1.969  4.193  0.068 
 N12 #15    C11 #9      4.284   -0.054    0.024   -0.079   -4.208  3.975  0.064 
 N12 #15    C21 #10     3.759   -0.055    0.130   -0.185    6.248  3.975  0.064 
 N12 #15    C61 #14     3.771   -0.056    0.125   -0.181    6.227  3.975  0.064 
 C22 #16    C31 #11     3.730   -0.039    0.188   -0.228   -6.424  4.055  0.066 
 C22 #16    C51 #13     2.942    1.557    2.609   -1.052   -8.116  4.055  0.066 
 C22 #16    C61 #14     4.344   -0.057    0.027   -0.084   -7.368  4.055  0.066 
 N32 #17    C41 #12     3.593   -0.021    0.227   -0.248  -18.520  3.975  0.064 
 N32 #17    C51 #13     4.248   -0.056    0.027   -0.083    8.113  3.975  0.064 
 C42 #18    C31 #11     4.336   -0.065    0.044   -0.109   -2.271  4.193  0.068 
 C42 #18    C41 #12     3.666    0.032    0.357   -0.325    5.187  4.193  0.068 
 C42 #18    C51 #13     4.688   -0.049    0.016   -0.065   -2.103  4.193  0.068 
 C52 #19    C21 #10     4.416   -0.062    0.035   -0.097   -2.230  4.193  0.068 
 C52 #19    C31 #11     3.017    1.761    2.899   -1.138   -2.436  4.193  0.068 
 C52 #19    C51 #13     3.808   -0.028    0.226   -0.254   -1.937  4.193  0.068 
 H2 #20     C4 #4       3.350   -0.032    0.025   -0.057    1.654  3.276  0.033 
 H2 #20     C6 #6       3.183   -0.031    0.052   -0.083    8.631  3.299  0.033 
 H2 #20     O7 #7       2.485   -0.019    0.015   -0.034  -20.724  2.443  0.019 
 H41 #21    N1 #1       3.145   -0.009    0.114   -0.123    0.000  3.489  0.031 
 H41 #21    N2 #2       2.885    0.142    0.376   -0.234    0.000  3.563  0.030 
 H41 #21    C6 #6       2.815    0.272    0.558   -0.287    0.000  3.633  0.027 
 H41 #21    O7 #7       2.887    0.010    0.176   -0.166    0.000  3.280  0.036 
 H41 #21    C8 #8       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H41 #21    C11 #9      3.963   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H42 #22    N2 #2       3.308   -0.021    0.076   -0.096    0.000  3.563  0.030 
 H42 #22    C6 #6       3.436   -0.023    0.056   -0.079    0.000  3.633  0.027 
 H42 #22    O7 #7       2.571    0.301    0.653   -0.351    0.000  3.280  0.036 
 H42 #22    C8 #8       2.690    0.458    0.828   -0.370    0.000  3.599  0.028 
 H5 #23     N1 #1       3.313   -0.027    0.060   -0.087    0.000  3.489  0.031 
 H5 #23     N2 #2       3.746   -0.027    0.016   -0.043    0.000  3.563  0.030 
 H5 #23     C3 #3       3.410   -0.022    0.061   -0.083    0.000  3.633  0.027 
 H5 #23     C11 #9      2.731    0.634    1.046   -0.411    0.000  3.793  0.025 
 H5 #23     C21 #10     4.063   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H5 #23     C51 #13     4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H5 #23     C61 #14     2.717    0.672    1.097   -0.425    0.000  3.793  0.025 
 H5 #23     H41 #21     2.382    0.123    0.304   -0.181    0.000  2.970  0.022 
 H5 #23     H42 #22     2.542    0.027    0.145   -0.119    0.000  2.970  0.022 
 H81 #24    N1 #1       3.665   -0.029    0.017   -0.045    0.000  3.489  0.031 
 H81 #24    C4 #4       3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H81 #24    C6 #6       2.760    0.360    0.685   -0.326    0.000  3.633  0.027 
 H81 #24    C11 #9      3.190    0.052    0.203   -0.152    0.000  3.793  0.025 
 H81 #24    C61 #14     3.041    0.140    0.347   -0.206    0.000  3.793  0.025 
 H81 #24    H5 #23      2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H82 #25    N1 #1       3.091    0.003    0.140   -0.137    0.000  3.489  0.031 
 H82 #25    N2 #2       2.971    0.078    0.271   -0.194    0.000  3.563  0.030 
 H82 #25    C3 #3       2.863    0.209    0.467   -0.257    0.000  3.633  0.027 
 H82 #25    C4 #4       2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H82 #25    C6 #6       2.765    0.352    0.674   -0.322    0.000  3.633  0.027 
 H82 #25    O7 #7       3.605   -0.028    0.011   -0.039    0.000  3.280  0.036 
 H82 #25    C11 #9      3.844   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H82 #25    H42 #22     3.021   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H82 #25    H5 #23      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H83 #26    C3 #3       3.564   -0.027    0.035   -0.062    0.000  3.633  0.027 
 H83 #26    C4 #4       2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H83 #26    C6 #6       3.460   -0.025    0.051   -0.075    0.000  3.633  0.027 
 H83 #26    H42 #22     2.489    0.049    0.185   -0.136    0.000  2.970  0.022 
 H83 #26    H5 #23      2.489    0.049    0.185   -0.136    0.000  2.970  0.022 
 H21 #27    N1 #1       2.470    0.971    1.551   -0.580  -10.119  3.489  0.031 
 H21 #27    N2 #2       3.737   -0.027    0.016   -0.043   -4.840  3.563  0.030 
 H21 #27    C6 #6       2.696    0.490    0.868   -0.378    4.119  3.633  0.027 
 H21 #27    C41 #12     3.394   -0.003    0.098   -0.101    4.198  3.793  0.025 
 H21 #27    C51 #13     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H21 #27    C61 #14     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H31 #28    C11 #9      3.400   -0.004    0.096   -0.100    0.933  3.793  0.025 
 H31 #28    C51 #13     3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H31 #28    C61 #14     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H31 #28    N12 #15     2.734    0.187    0.462   -0.275   -8.549  3.409  0.033 
 H31 #28    C52 #19     2.736    0.621    1.027   -0.406    3.576  3.793  0.025 
 H31 #28    H21 #27     2.423    0.089    0.251   -0.162    2.266  2.970  0.022 
 H51 #29    C11 #9      3.394   -0.003    0.098   -0.101    0.935  3.793  0.025 
 H51 #29    C21 #10     3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H51 #29    C31 #11     3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H51 #29    N12 #15     2.747    0.172    0.438   -0.266   -8.508  3.409  0.033 
 H51 #29    C22 #16     2.675    0.442    0.810   -0.368   11.881  3.563  0.029 
 H61 #30    C5 #5       2.708    0.418    0.773   -0.354    1.102  3.599  0.028 
 H61 #30    C6 #6       2.803    0.290    0.585   -0.295    3.965  3.633  0.027 
 H61 #30    C8 #8       3.020    0.063    0.238   -0.176    0.000  3.599  0.028 
 H61 #30    C21 #10     3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H61 #30    C31 #11     3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H61 #30    C41 #12     3.393   -0.003    0.098   -0.102    4.199  3.793  0.025 
 H61 #30    H5 #23      2.180    0.443    0.762   -0.319    0.000  2.970  0.022 
 H61 #30    H81 #24     2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H61 #30    H51 #29     2.408    0.101    0.269   -0.168    2.280  2.970  0.022 
 H22 #31    C41 #12     2.867    0.345    0.645   -0.301    4.956  3.793  0.025 
 H22 #31    C51 #13     2.778    0.518    0.886   -0.369   -2.642  3.793  0.025 
 H22 #31    C42 #18     3.258    0.027    0.159   -0.132    2.259  3.793  0.025 
 H22 #31    C52 #19     3.274    0.022    0.150   -0.128    2.248  3.793  0.025 
 H22 #31    H51 #29     2.136    0.563    0.926   -0.363    3.418  2.970  0.022 
 H32 #32    N12 #15     3.150   -0.036    0.035   -0.071  -22.311  3.146  0.036 
 H32 #32    C52 #19     3.174   -0.023    0.075   -0.099    6.953  3.403  0.031 
 H32 #32    H22 #31     2.518   -0.006    0.077   -0.083    6.546  2.792  0.021 
 H421 #33   N12 #15     3.300   -0.032    0.050   -0.081   -7.104  3.409  0.033 
 H421 #33   C22 #16     3.222   -0.010    0.101   -0.111    7.421  3.563  0.029 
 H421 #33   H32 #32     2.487   -0.001    0.089   -0.090    6.626  2.792  0.021 
 H52 #34    C31 #11     2.773    0.528    0.900   -0.373   -2.646  3.793  0.025 
 H52 #34    C41 #12     2.859    0.358    0.665   -0.307    4.970  3.793  0.025 
 H52 #34    C22 #16     3.232   -0.011    0.097   -0.109    7.399  3.563  0.029 
 H52 #34    N32 #17     3.250   -0.030    0.060   -0.090   -7.924  3.409  0.033 
 H52 #34    H31 #28     2.135    0.567    0.932   -0.365    3.420  2.970  0.022 
 H52 #34    H421 #33    2.837   -0.020    0.039   -0.058    1.941  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOWBEY

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  4 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N1 #2        66    C2 #3        64    C3 #4        63
 N4 #5        39    N5 #6         9    C6 #7         3    C61 #8        2
 N7 #9         9    N8 #10        9    C9 #11        1    C91 #12       2
 C92 #13      63    C10 #14       1    C11 #15       1    H2 #16        5
 H3 #17        5    H101 #18      5    H102 #19      5    H103 #20      5
 H111 #21      5    H112 #22      5    H113 #23      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N1 #2       N5B    C2 #3       C5B    C3 #4       C5A 
 N4 #5       NPYL   N5 #6       N=C    C6 #7       C=N    C61 #8      C=C 
 N7 #9       N=N    N8 #10      N=N    C9 #11      CR     C91 #12     C=C 
 C92 #13     C5A    C10 #14     CR     C11 #15     CR     H2 #16      HC  
 H3 #17      HC     H101 #18    HC     H102 #19    HC     H103 #20    HC  
 H111 #21    HC     H112 #22    HC     H113 #23    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.209    N1 #2     -0.565    C2 #3      0.077    C3 #4     -0.302
 N4 #5      0.505    N5 #6     -0.652    C6 #7      0.645    C61 #8     0.185
 N7 #9     -0.171    N8 #10    -0.246    C9 #11     0.384    C91 #12   -0.093
 C92 #13    0.142    C10 #14    0.000    C11 #15    0.000    H2 #16     0.150
 H3 #17     0.150    H101 #18   0.000    H102 #19   0.000    H103 #20   0.000
 H111 #21   0.000    H112 #22   0.000    H113 #23   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 N4 #5      0.000    N5 #6      0.000    C6 #7      0.000    C61 #8     0.000
 N7 #9      0.000    N8 #10     0.000    C9 #11     0.000    C91 #12    0.000
 C92 #13    0.000    C10 #14    0.000    C11 #15    0.000    H2 #16     0.000
 H3 #17     0.000    H101 #18   0.000    H102 #19   0.000    H103 #20   0.000
 H111 #21   0.000    H112 #22   0.000    H113 #23   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.87889
 
 Bond Stretching          2.06556
 Angle Bending           14.37823
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.04784
 Bond Torsion
     Rotatable Bonds     -0.22892
     Ring Bonds          -0.95466
     Total Torsion       -1.18358
 Nonbonded
     vdW Repulsion       36.81284
     vdW Attraction     -22.44906
     Net vdW             14.36378
 Electrostatic           -1.69726
 
     RMS gradient =  2.40E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C6 #7         12    3     0      1.727    1.715    0.012     0.033     3.449
 N1 #2      C2 #3         66   64     0      1.374    1.369    0.005     0.006     4.456
 N1 #2      C92 #13       66   63     0      1.315    1.313    0.002     0.002     8.326
 C2 #3      C3 #4         64   63     0      1.375    1.377   -0.002     0.001     7.118
 C2 #3      H2 #16        64    5     0      1.083    1.080    0.003     0.003     5.506
 C3 #4      N4 #5         63   39     0      1.367    1.364    0.003     0.003     6.301
 C3 #4      H3 #17        63    5     0      1.080    1.080    0.000     0.000     5.531
 N4 #5      N5 #6         39    9     1      1.367    1.337    0.030     0.284     4.685
 N4 #5      C92 #13       39   63     0      1.390    1.364    0.026     0.281     6.301
 N5 #6      C6 #7          9    3     0      1.303    1.290    0.013     0.118    10.077
 C6 #7      C61 #8         3    2     1      1.484    1.468    0.016     0.083     4.565
 C61 #8     N7 #9          2    9     1      1.363    1.360    0.003     0.004     6.385
 C61 #8     C91 #12        2    2     0      1.331    1.333   -0.002     0.002     9.505
 N7 #9      N8 #10         9    9     0      1.268    1.243    0.025     0.308     7.256
 N8 #10     C9 #11         9    1     0      1.505    1.458    0.047     0.683     4.763
 C9 #11     C91 #12        1    2     0      1.487    1.482    0.005     0.009     4.539
 C9 #11     C10 #14        1    1     0      1.527    1.508    0.019     0.111     4.258
 C9 #11     C11 #15        1    1     0      1.527    1.508    0.019     0.111     4.258
 C91 #12    C92 #13        2   63     1      1.402    1.400    0.002     0.002     6.030
 C10 #14    H101 #18       1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #14    H102 #19       1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #14    H103 #20       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #15    H111 #21       1    5     0      1.097    1.093    0.004     0.004     4.766
 C11 #15    H112 #22       1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #15    H113 #23       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.0656


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #2      C92   64   66   63    0     105.041    103.779      1.262      0.042      1.206
 N1   C2 #3      C3    66   64   63    0     111.102    111.621     -0.519      0.006      1.038
 N1   C2 #3      H2    66   64    5    0     121.220    120.478      0.742      0.008      0.699
 C3   C2 #3      H2    63   64    5    0     127.677    126.170      1.507      0.025      0.501
 C2   C3 #4      N4    64   63   39    0     105.602    107.255     -1.653      0.049      0.813
 C2   C3 #4      H3    64   63    5    0     132.734    131.721      1.013      0.013      0.577
 N4   C3 #4      H3    39   63    5    0     121.665    121.127      0.538      0.004      0.617
 C3   N4 #5      N5    63   39    9    1     125.444    127.725     -2.281      0.114      0.981
 C3   N4 #5      C92   63   39   63    0     106.611    109.599     -2.988      0.230      1.152
 N5   N4 #5      C92    9   39   63    1     127.945    127.725      0.220      0.001      0.981
 N4   N5 #6      C6    39    9    3    1     113.234    108.538      4.696      0.653      1.396
 CL1  C6 #7      N5    12    3    9    0     115.293    118.046     -2.753      0.179      1.056
 CL1  C6 #7      C61   12    3    2    1     120.485    120.769     -0.284      0.002      0.901
 N5   C6 #7      C61    9    3    2    1     124.223    122.253      1.970      0.070      0.831
 C6   C61 #8     N7     3    2    9    2     127.130    117.648      9.482      1.850      1.005
 C6   C61 #8     C91    3    2    2    1     118.694    111.297      7.397      0.620      0.545
 N7   C61 #8     C91    9    2    2    1     114.176    123.536     -9.360      1.964      0.960
 C61  N7 #9      N8     2    9    9    1     109.018    112.528     -3.510      0.361      1.306
 N7   N8 #10     C9     9    9    1    0     110.217    110.005      0.212      0.001      1.306
 N8   C9 #11     C91    9    1    2    0     101.763    109.577     -7.814      1.578      1.118
 N8   C9 #11     C10    9    1    1    0     108.492    108.194      0.298      0.002      1.136
 N8   C9 #11     C11    9    1    1    0     108.491    108.194      0.297      0.002      1.136
 C91  C9 #11     C10    2    1    1    0     112.948    109.445      3.503      0.193      0.736
 C91  C9 #11     C11    2    1    1    0     112.948    109.445      3.503      0.193      0.736
 C10  C9 #11     C11    1    1    1    0     111.572    109.608      1.964      0.071      0.851
 C61  C91 #12    C9     2    2    1    0     104.826    122.141    -17.315      4.951      0.672
 C61  C91 #12    C92    2    2   63    1     119.579    118.277      1.302      0.035      0.948
 C9   C91 #12    C92    1    2   63    1     135.595    127.945      7.650      0.933      0.768
 N1   C92 #13    N4    66   63   39    0     111.644    110.865      0.779      0.013      1.012
 N1   C92 #13    C91   66   63    2    1     132.030    132.383     -0.353      0.002      0.828
 N4   C92 #13    C91   39   63    2    1     116.325    117.864     -1.539      0.054      1.027
 C9   C10 #14    H101   1    1    5    0     111.523    110.549      0.974      0.013      0.636
 C9   C10 #14    H102   1    1    5    0     111.344    110.549      0.795      0.009      0.636
 C9   C10 #14    H103   1    1    5    0     110.908    110.549      0.359      0.002      0.636
 H101 C10 #14    H102   5    1    5    0     107.853    108.836     -0.983      0.011      0.516
 H101 C10 #14    H103   5    1    5    0     107.051    108.836     -1.785      0.037      0.516
 H102 C10 #14    H103   5    1    5    0     107.974    108.836     -0.862      0.008      0.516
 C9   C11 #15    H111   1    1    5    0     111.522    110.549      0.973      0.013      0.636
 C9   C11 #15    H112   1    1    5    0     111.344    110.549      0.795      0.009      0.636
 C9   C11 #15    H113   1    1    5    0     110.909    110.549      0.360      0.002      0.636
 H111 C11 #15    H112   5    1    5    0     107.852    108.836     -0.984      0.011      0.516
 H111 C11 #15    H113   5    1    5    0     107.050    108.836     -1.786      0.037      0.516
 H112 C11 #15    H113   5    1    5    0     107.974    108.836     -0.862      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =    14.3782


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #2      C92   64   66   63    0     105.041      1.262      0.005     -0.002     -0.173
 C92  N1 #2      C2    63   66   64    0     105.041      1.262      0.002      0.001      0.213
 N1   C2 #3      C3    66   64   63    0     111.102     -0.519      0.005      0.000      0.078
 C3   C2 #3      N1    63   64   66    0     111.102     -0.519     -0.002      0.000      0.171
 N1   C2 #3      H2    66   64    5    0     121.220      0.742      0.005      0.004      0.452
 H2   C2 #3      N1     5   64   66    0     121.220      0.742      0.003      0.001      0.113
 C3   C2 #3      H2    63   64    5    0     127.677      1.507     -0.002     -0.002      0.345
 H2   C2 #3      C3     5   64   63    0     127.677      1.507      0.003      0.001      0.086
 C2   C3 #4      N4    64   63   39    0     105.602     -1.653     -0.002      0.003      0.409
 N4   C3 #4      C2    39   63   64    0     105.602     -1.653      0.003     -0.005      0.422
 C2   C3 #4      H3    64   63    5    0     132.734      1.013     -0.002     -0.001      0.370
 H3   C3 #4      C2     5   63   64    0     132.734      1.013      0.000      0.000      0.055
 N4   C3 #4      H3    39   63    5    0     121.665      0.538      0.003      0.002      0.654
 H3   C3 #4      N4     5   63   39    0     121.665      0.538      0.000      0.000      0.009
 C3   N4 #5      N5    63   39    9    1     125.444     -2.281      0.003     -0.004      0.300
 N5   N4 #5      C3     9   39   63    1     125.444     -2.281      0.030     -0.051      0.300
 C3   N4 #5      C92   63   39   63    0     106.611     -2.988      0.003     -0.009      0.469
 C92  N4 #5      C3    63   39   63    0     106.611     -2.988      0.026     -0.090      0.469
 N5   N4 #5      C92    9   39   63    1     127.945      0.220      0.030      0.005      0.300
 C92  N4 #5      N5    63   39    9    1     127.945      0.220      0.026      0.004      0.300
 N4   N5 #6      C6    39    9    3    2     113.234      4.696      0.030      0.106      0.300
 C6   N5 #6      N4     3    9   39    2     113.234      4.696      0.013      0.046      0.300
 CL1  C6 #7      N5    12    3    9    0     115.293     -2.753      0.012     -0.040      0.500
 N5   C6 #7      CL1    9    3   12    0     115.293     -2.753      0.013     -0.027      0.300
 CL1  C6 #7      C61   12    3    2    1     120.485     -0.284      0.012     -0.004      0.500
 C61  C6 #7      CL1    2    3   12    1     120.485     -0.284      0.016     -0.003      0.300
 N5   C6 #7      C61    9    3    2    1     124.223      1.970      0.013      0.039      0.610
 C61  C6 #7      N5     2    3    9    1     124.223      1.970      0.016      0.018      0.227
 C6   C61 #8     N7     3    2    9    3     127.130      9.482      0.016      0.115      0.300
 N7   C61 #8     C6     9    2    3    3     127.130      9.482      0.003      0.021      0.300
 C6   C61 #8     C91    3    2    2    2     118.694      7.397      0.016      0.034      0.112
 C91  C61 #8     C6     2    2    3    2     118.694      7.397     -0.002     -0.005      0.155
 N7   C61 #8     C91    9    2    2    2     114.176     -9.360      0.003     -0.021      0.300
 C91  C61 #8     N7     2    2    9    2     114.176     -9.360     -0.002      0.013      0.300
 C61  N7 #9      N8     2    9    9    1     109.018     -3.510      0.003     -0.008      0.300
 N8   N7 #9      C61    9    9    2    1     109.018     -3.510      0.025     -0.066      0.300
 N7   N8 #10     C9     9    9    1    0     110.217      0.212      0.025      0.004      0.300
 C9   N8 #10     N7     1    9    9    0     110.217      0.212      0.047      0.007      0.300
 N8   C9 #11     C91    9    1    2    0     101.763     -7.814      0.047     -0.275      0.300
 C91  C9 #11     N8     2    1    9    0     101.763     -7.814      0.005     -0.031      0.300
 N8   C9 #11     C10    9    1    1    0     108.492      0.298      0.047      0.010      0.300
 C10  C9 #11     N8     1    1    9    0     108.492      0.298      0.019      0.004      0.300
 N8   C9 #11     C11    9    1    1    0     108.491      0.297      0.047      0.010      0.300
 C11  C9 #11     N8     1    1    9    0     108.491      0.297      0.019      0.004      0.300
 C91  C9 #11     C10    2    1    1    0     112.948      3.503      0.005      0.009      0.197
 C10  C9 #11     C91    1    1    2    0     112.948      3.503      0.019      0.023      0.136
 C91  C9 #11     C11    2    1    1    0     112.948      3.503      0.005      0.009      0.197
 C11  C9 #11     C91    1    1    2    0     112.948      3.503      0.019      0.023      0.136
 C10  C9 #11     C11    1    1    1    0     111.572      1.964      0.019      0.020      0.206
 C11  C9 #11     C10    1    1    1    0     111.572      1.964      0.019      0.020      0.206
 C61  C91 #12    C9     2    2    1    0     104.826    -17.315     -0.002      0.016      0.207
 C9   C91 #12    C61    1    2    2    0     104.826    -17.315      0.005     -0.047      0.203
 C61  C91 #12    C92    2    2   63    2     119.579      1.302     -0.002     -0.002      0.300
 C92  C91 #12    C61   63    2    2    2     119.579      1.302      0.002      0.002      0.300
 C9   C91 #12    C92    1    2   63    2     135.595      7.650      0.005      0.030      0.300
 C92  C91 #12    C9    63    2    1    2     135.595      7.650      0.002      0.013      0.300
 N1   C92 #13    N4    66   63   39    0     111.644      0.779      0.002      0.002      0.525
 N4   C92 #13    N1    39   63   66    0     111.644      0.779      0.026      0.022      0.436
 N1   C92 #13    C91   66   63    2    1     132.030     -0.353      0.002     -0.001      0.300
 C91  C92 #13    N1     2   63   66    1     132.030     -0.353      0.002     -0.001      0.300
 N4   C92 #13    C91   39   63    2    1     116.325     -1.539      0.026     -0.030      0.300
 C91  C92 #13    N4     2   63   39    1     116.325     -1.539      0.002     -0.003      0.300
 C9   C10 #14    H101   1    1    5    0     111.523      0.974      0.019      0.011      0.227
 H101 C10 #14    C9     5    1    1    0     111.523      0.974      0.004      0.001      0.070
 C9   C10 #14    H102   1    1    5    0     111.344      0.795      0.019      0.009      0.227
 H102 C10 #14    C9     5    1    1    0     111.344      0.795      0.003      0.000      0.070
 C9   C10 #14    H103   1    1    5    0     110.908      0.359      0.019      0.004      0.227
 H103 C10 #14    C9     5    1    1    0     110.908      0.359      0.003      0.000      0.070
 H101 C10 #14    H102   5    1    5    0     107.853     -0.983      0.004     -0.001      0.115
 H102 C10 #14    H101   5    1    5    0     107.853     -0.983      0.003     -0.001      0.115
 H101 C10 #14    H103   5    1    5    0     107.051     -1.785      0.004     -0.002      0.115
 H103 C10 #14    H101   5    1    5    0     107.051     -1.785      0.003     -0.002      0.115
 H102 C10 #14    H103   5    1    5    0     107.974     -0.862      0.003     -0.001      0.115
 H103 C10 #14    H102   5    1    5    0     107.974     -0.862      0.003     -0.001      0.115
 C9   C11 #15    H111   1    1    5    0     111.522      0.973      0.019      0.011      0.227
 H111 C11 #15    C9     5    1    1    0     111.522      0.973      0.004      0.001      0.070
 C9   C11 #15    H112   1    1    5    0     111.344      0.795      0.019      0.009      0.227
 H112 C11 #15    C9     5    1    1    0     111.344      0.795      0.003      0.000      0.070
 C9   C11 #15    H113   1    1    5    0     110.909      0.360      0.019      0.004      0.227
 H113 C11 #15    C9     5    1    1    0     110.909      0.360      0.003      0.000      0.070
 H111 C11 #15    H112   5    1    5    0     107.852     -0.984      0.004     -0.001      0.115
 H112 C11 #15    H111   5    1    5    0     107.852     -0.984      0.003     -0.001      0.115
 H111 C11 #15    H113   5    1    5    0     107.050     -1.786      0.004     -0.002      0.115
 H113 C11 #15    H111   5    1    5    0     107.050     -1.786      0.003     -0.002      0.115
 H112 C11 #15    H113   5    1    5    0     107.974     -0.862      0.003     -0.001      0.115
 H113 C11 #15    H112   5    1    5    0     107.974     -0.862      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0478


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   C3   H2 #16        66 64 63  5         0.000       0.000      0.043
 N1   C2   H2   C3 #4         66 64  5 63         0.000       0.000      0.043
 C3   C2   H2   N1 #2         63 64  5 66         0.000       0.000      0.043
 C2   C3   N4   H3 #17        64 63 39  5         0.000       0.000      0.019
 C2   C3   H3   N4 #5         64 63  5 39         0.000       0.000      0.019
 N4   C3   H3   C2 #3         39 63  5 64         0.000       0.000      0.019
 C3   N4   N5   C92 #13       63 39  9 63         0.000       0.000      0.020
 C3   N4   C92  N5 #6         63 39 63  9         0.000       0.000      0.020
 N5   N4   C92  C3 #4          9 39 63 63         0.000       0.000      0.020
 CL1  C6   N5   C61 #8        12  3  9  2         0.000       0.000      0.130
 CL1  C6   C61  N5 #6         12  3  2  9         0.000       0.000      0.130
 N5   C6   C61  CL1 #1         9  3  2 12         0.000       0.000      0.130
 C6   C61  N7   C91 #12        3  2  9  2         0.000       0.000      0.020
 C6   C61  C91  N7 #9          3  2  2  9         0.000       0.000      0.020
 N7   C61  C91  C6 #7          9  2  2  3         0.000       0.000      0.020
 C61  C91  C9   C92 #13        2  2  1 63         0.000       0.000      0.027
 C61  C91  C92  C9 #11         2  2 63  1         0.000       0.000      0.027
 C9   C91  C92  C61 #8         1  2 63  2         0.000       0.000      0.027
 N1   C92  N4   C91 #12       66 63 39  2         0.000       0.000      0.050
 N1   C92  C91  N4 #5         66 63  2 39         0.000       0.000      0.050
 N4   C92  C91  N1 #2         39 63  2 66         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C6 #7      N5 #6      N4       12   3   9  39     0    -180.000     0.000   0.000  16.000   0.000
 CL1  C6 #7      C61 #8     N7       12   3   2   9     1      -0.001     0.000   0.000   2.500   0.000
 CL1  C6 #7      C61 #8     C91      12   3   2   2     1    -180.000     0.000   0.000   2.500   0.000
 N1   C2 #3      C3 #4      N4       66  64  63  39     0       0.000     0.000   0.000   7.000   0.000
 N1   C2 #3      C3 #4      H3       66  64  63   5     0     180.000     0.000   0.000   7.000   0.000
 N1   C92 #13    N4 #5      C3       66  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 N1   C92 #13    N4 #5      N5       66  63  39   9     0    -180.000     0.000   0.000   4.000   0.000
 N1   C92 #13    C91 #12    C61      66  63   2   2     1    -180.000     0.000   0.000   1.800   0.000
 N1   C92 #13    C91 #12    C9       66  63   2   1     1       0.000     0.000   0.000   1.800   0.000
 C2   N1 #2      C92 #13    N4       64  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 C2   N1 #2      C92 #13    C91      64  66  63   2     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #4      N4 #5      N5       64  63  39   9     0     180.000     0.000   0.000   4.000   0.000
 C2   C3 #4      N4 #5      C92      64  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 C3   C2 #3      N1 #2      C92      63  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 C3   N4 #5      N5 #6      C6       63  39   9   3     1     180.000     0.000   0.000   6.000   0.000
 C3   N4 #5      C92 #13    C91      63  39  63   2     0    -180.000     0.000   0.000   4.000   0.000
 N4   C3 #4      C2 #3      H2       39  63  64   5     0    -180.000     0.000   0.000   7.000   0.000
 N4   N5 #6      C6 #7      C61      39   9   3   2     0       0.000     0.000   0.000  16.000   0.000
 N4   C92 #13    C91 #12    C61      39  63   2   2     1       0.000     0.000   0.000   1.800   0.000
 N4   C92 #13    C91 #12    C9       39  63   2   1     1     180.000     0.000   0.000   1.800   0.000
 N5   N4 #5      C3 #4      H3        9  39  63   5     0       0.000     0.000   0.000   4.000   0.000
 N5   N4 #5      C92 #13    C91       9  39  63   2     0       0.001     0.000   0.000   4.000   0.000
 N5   C6 #7      C61 #8     N7        9   3   2   9     1     179.999     0.000   0.000   2.500   0.000
 N5   C6 #7      C61 #8     C91       9   3   2   2     1       0.000     0.777   0.296   1.514   0.481
 C6   N5 #6      N4 #5      C92       3   9  39  63     1      -0.001     0.000   0.000   6.000   0.000
 C6   C61 #8     N7 #9      N8        3   2   9   9     1     180.000     0.000   0.000   1.800   0.000
 C6   C61 #8     C91 #12    C9        3   2   2   1     0     180.000     0.000   0.000  12.000   0.000
 C6   C61 #8     C91 #12    C92       3   2   2  63     0       0.000     0.000   0.000  12.000   0.000
 C61  N7 #9      N8 #10     C9        2   9   9   1     5       0.001     0.000   0.000  12.000   0.000
 C61  C91 #12    C9 #11     N8        2   2   1   9     5       0.000    -0.650   0.000   0.000  -0.650
 C61  C91 #12    C9 #11     C10       2   2   1   1     0    -116.102    -0.541  -0.494   0.274  -0.630
 C61  C91 #12    C9 #11     C11       2   2   1   1     0     116.102    -0.541  -0.494   0.274  -0.630
 N7   C61 #8     C91 #12    C9        9   2   2   1     5       0.000     0.000   0.000  12.000   0.000
 N7   C61 #8     C91 #12    C92       9   2   2  63     0    -180.000     0.000   0.000  12.000   0.000
 N7   N8 #10     C9 #11     C91       9   9   1   2     5      -0.001     0.000   0.000   0.000   0.000
 N7   N8 #10     C9 #11     C10       9   9   1   1     0     119.313     0.000   0.000   0.000   0.000
 N7   N8 #10     C9 #11     C11       9   9   1   1     0    -119.313     0.000   0.000   0.000   0.000
 N8   N7 #9      C61 #8     C91       9   9   2   2     1      -0.001     0.000   0.000   1.800   0.000
 N8   C9 #11     C91 #12    C92       9   1   2  63     2    -180.000     0.000   0.000   0.000   0.000
 N8   C9 #11     C10 #14    H101      9   1   1   5     0     -58.536     0.000   0.000   0.000   0.300
 N8   C9 #11     C10 #14    H102      9   1   1   5     0    -179.062     0.000   0.000   0.000   0.300
 N8   C9 #11     C10 #14    H103      9   1   1   5     0      60.677     0.000   0.000   0.000   0.300
 N8   C9 #11     C11 #15    H111      9   1   1   5     0      58.536     0.000   0.000   0.000   0.300
 N8   C9 #11     C11 #15    H112      9   1   1   5     0     179.061     0.000   0.000   0.000   0.300
 N8   C9 #11     C11 #15    H113      9   1   1   5     0     -60.677     0.000   0.000   0.000   0.300
 C91  C9 #11     C10 #14    H101      2   1   1   5     0      53.490    -0.005   0.321  -0.411   0.144
 C91  C9 #11     C10 #14    H102      2   1   1   5     0     -67.035    -0.120   0.321  -0.411   0.144
 C91  C9 #11     C10 #14    H103      2   1   1   5     0     172.704     0.000   0.321  -0.411   0.144
 C91  C9 #11     C11 #15    H111      2   1   1   5     0     -53.490    -0.005   0.321  -0.411   0.144
 C91  C9 #11     C11 #15    H112      2   1   1   5     0      67.035    -0.120   0.321  -0.411   0.144
 C91  C9 #11     C11 #15    H113      2   1   1   5     0    -172.703     0.000   0.321  -0.411   0.144
 C92  N1 #2      C2 #3      H2       63  66  64   5     0     180.000     0.000   0.000   7.000   0.000
 C92  N4 #5      C3 #4      H3       63  39  63   5     0    -180.000     0.000   0.000   4.000   0.000
 C92  C91 #12    C9 #11     C10      63   2   1   1     2      63.898     0.000   0.000   0.000   0.000
 C92  C91 #12    C9 #11     C11      63   2   1   1     2     -63.898     0.000   0.000   0.000   0.000
 C10  C9 #11     C11 #15    H111      1   1   1   5     0     177.997     0.000   0.639  -0.630   0.264
 C10  C9 #11     C11 #15    H112      1   1   1   5     0     -61.478    -0.014   0.639  -0.630   0.264
 C10  C9 #11     C11 #15    H113      1   1   1   5     0      58.784     0.025   0.639  -0.630   0.264
 C11  C9 #11     C10 #14    H101      1   1   1   5     0    -177.997     0.000   0.639  -0.630   0.264
 C11  C9 #11     C10 #14    H102      1   1   1   5     0      61.477    -0.014   0.639  -0.630   0.264
 C11  C9 #11     C10 #14    H103      1   1   1   5     0     -58.784     0.025   0.639  -0.630   0.264
 H2   C2 #3      C3 #4      H3        5  64  63   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.1836


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    12.438    14.364    36.813   -22.449    -1.697    -0.229

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      CL1 #1      4.998   -0.068    0.012   -0.079    4.147  4.142  0.136 
 N4 #5      CL1 #1      3.820   -0.121    0.284   -0.404   -6.795  4.038  0.141 
 N5 #6      N1 #2       3.558   -0.066    0.121   -0.187   25.439  3.709  0.071 
 N5 #6      C2 #3       3.513    0.029    0.346   -0.317   -3.518  4.015  0.066 
 C6 #7      N1 #2       4.025   -0.061    0.034   -0.095  -29.694  3.823  0.067 
 C6 #7      C2 #3       4.375   -0.058    0.028   -0.087    3.735  4.095  0.067 
 C6 #7      C3 #4       3.534    0.061    0.411   -0.350  -13.511  4.095  0.067 
 C61 #8     N1 #2       3.633   -0.036    0.183   -0.219   -7.088  3.955  0.063 
 C61 #8     C2 #3       4.429   -0.061    0.033   -0.095    1.061  4.193  0.068 
 C61 #8     C3 #4       4.025   -0.063    0.114   -0.177   -4.557  4.193  0.068 
 C61 #8     N4 #5       2.677    4.838    6.966   -2.128    8.554  4.095  0.069 
 N7 #9      CL1 #1      3.208    0.628    1.692   -1.064    2.732  3.952  0.137 
 N7 #9      N4 #5       4.038   -0.068    0.044   -0.112   -7.017  3.892  0.071 
 N7 #9      N5 #6       3.731   -0.072    0.088   -0.160    7.343  3.789  0.072 
 N8 #10     CL1 #1      4.459   -0.096    0.028   -0.124    3.786  3.952  0.137 
 N8 #10     C6 #7       3.580   -0.041    0.197   -0.238  -10.881  3.892  0.069 
 C9 #11     N1 #2       3.346    0.015    0.321   -0.306  -15.929  3.795  0.067 
 C9 #11     C2 #3       4.620   -0.045    0.013   -0.058    2.109  4.075  0.067 
 C9 #11     N4 #5       3.837   -0.067    0.105   -0.172   12.438  3.961  0.070 
 C9 #11     N5 #6       4.308   -0.051    0.017   -0.068  -19.087  3.867  0.069 
 C9 #11     C6 #7       3.658   -0.044    0.184   -0.228   16.633  3.961  0.068 
 C91 #12    CL1 #1      4.006   -0.131    0.209   -0.339    1.196  4.142  0.136 
 C91 #12    C2 #3       3.524    0.145    0.565   -0.420   -0.501  4.193  0.068 
 C91 #12    C3 #4       3.515    0.155    0.582   -0.427    1.964  4.193  0.068 
 C91 #12    N5 #6       2.858    1.955    3.149   -1.195    5.205  4.015  0.066 
 C92 #13    CL1 #1      4.464   -0.115    0.052   -0.167   -2.176  4.142  0.136 
 C92 #13    C6 #7       2.737    3.802    5.597   -1.795    8.150  4.095  0.067 
 C92 #13    N7 #9       3.568    0.001    0.288   -0.286   -1.666  4.015  0.066 
 C92 #13    N8 #10      3.720   -0.045    0.173   -0.218   -2.299  4.015  0.066 
 C10 #14    N1 #2       3.686   -0.065    0.098   -0.163    0.000  3.795  0.067 
 C10 #14    N4 #5       4.575   -0.044    0.011   -0.054    0.000  3.961  0.070 
 C10 #14    C61 #8      3.332    0.265    0.757   -0.492    0.000  4.075  0.067 
 C10 #14    N7 #9       3.331    0.068    0.435   -0.366    0.000  3.867  0.069 
 C10 #14    C92 #13     3.353    0.233    0.705   -0.473    0.000  4.075  0.067 
 C11 #15    N1 #2       3.686   -0.065    0.098   -0.163    0.000  3.795  0.067 
 C11 #15    N4 #5       4.575   -0.044    0.011   -0.054    0.000  3.961  0.070 
 C11 #15    C61 #8      3.332    0.265    0.757   -0.492    0.000  4.075  0.067 
 C11 #15    N7 #9       3.331    0.068    0.435   -0.366    0.000  3.867  0.069 
 C11 #15    C92 #13     3.353    0.233    0.705   -0.473    0.000  4.075  0.067 
 H2 #16     N4 #5       3.241   -0.002    0.117   -0.119    5.734  3.633  0.028 
 H2 #16     C92 #13     3.163    0.064    0.224   -0.160    1.645  3.793  0.025 
 H3 #17     N1 #2       3.328   -0.034    0.039   -0.073   -6.252  3.368  0.034 
 H3 #17     N5 #6       2.733    0.261    0.565   -0.304   -8.752  3.489  0.031 
 H3 #17     C92 #13     3.240    0.033    0.170   -0.137    1.607  3.793  0.025 
 H3 #17     H2 #16      2.771   -0.016    0.052   -0.068    1.987  2.970  0.022 
 H101 #18   C61 #8      3.295    0.017    0.140   -0.123    0.000  3.793  0.025 
 H101 #18   N7 #9       3.301   -0.027    0.063   -0.090    0.000  3.489  0.031 
 H101 #18   N8 #10      2.711    0.295    0.615   -0.320    0.000  3.489  0.031 
 H101 #18   C91 #12     2.748    0.589    0.984   -0.395    0.000  3.793  0.025 
 H101 #18   C92 #13     3.549   -0.019    0.057   -0.076    0.000  3.793  0.025 
 H101 #18   C11 #15     3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H102 #19   N1 #2       3.170   -0.028    0.072   -0.100    0.000  3.368  0.034 
 H102 #19   C61 #8      3.938   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H102 #19   N8 #10      3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H102 #19   C91 #12     2.847    0.378    0.693   -0.315    0.000  3.793  0.025 
 H102 #19   C92 #13     3.241    0.033    0.169   -0.137    0.000  3.793  0.025 
 H102 #19   C11 #15     2.804    0.255    0.538   -0.283    0.000  3.599  0.028 
 H103 #20   N8 #10      2.719    0.282    0.596   -0.314    0.000  3.489  0.031 
 H103 #20   C91 #12     3.457   -0.011    0.079   -0.090    0.000  3.793  0.025 
 H103 #20   C11 #15     2.777    0.296    0.598   -0.302    0.000  3.599  0.028 
 H111 #21   C61 #8      3.295    0.017    0.140   -0.123    0.000  3.793  0.025 
 H111 #21   N7 #9       3.301   -0.027    0.063   -0.090    0.000  3.489  0.031 
 H111 #21   N8 #10      2.711    0.295    0.615   -0.320    0.000  3.489  0.031 
 H111 #21   C91 #12     2.748    0.589    0.984   -0.395    0.000  3.793  0.025 
 H111 #21   C92 #13     3.549   -0.019    0.057   -0.076    0.000  3.793  0.025 
 H111 #21   C10 #14     3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H112 #22   N1 #2       3.170   -0.028    0.072   -0.100    0.000  3.368  0.034 
 H112 #22   C61 #8      3.938   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H112 #22   N8 #10      3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H112 #22   C91 #12     2.847    0.378    0.693   -0.315    0.000  3.793  0.025 
 H112 #22   C92 #13     3.241    0.033    0.169   -0.137    0.000  3.793  0.025 
 H112 #22   C10 #14     2.804    0.255    0.538   -0.283    0.000  3.599  0.028 
 H112 #22   H102 #19    2.638    0.001    0.094   -0.093    0.000  2.970  0.022 
 H113 #23   N8 #10      2.719    0.282    0.596   -0.314    0.000  3.489  0.031 
 H113 #23   C91 #12     3.457   -0.011    0.079   -0.090    0.000  3.793  0.025 
 H113 #23   C10 #14     2.777    0.296    0.598   -0.302    0.000  3.599  0.028 
 H113 #23   H103 #20    2.576    0.016    0.124   -0.109    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOWPOW

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           6
      PI PAIR ON SP2-N           8
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    N1 #3        66    N2 #4        66
 N3 #5        65    N4 #6        39    N5 #7         9    N6 #8        10
 N7 #9        40    C1 #10       63    C2 #11        3    C3 #12        3
 C4 #13       37    C5 #14       37    C6 #15       37    C7 #16       37
 C8 #17       37    C9 #18       37    C10 #19       1    H60 #20      28
 H7 #21       28    H5 #22        5    H6 #23        5    H8 #24        5
 H9 #25        5    H110 #26      5    H210 #27      5    H310 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       OC=C   N1 #3       N5B    N2 #4       N5B 
 N3 #5       N5A    N4 #6       NPYL   N5 #7       N=C    N6 #8       NC=O
 N7 #9       NC=N   C1 #10      C5A    C2 #11      C=N    C3 #12      C=ON
 C4 #13      CB     C5 #14      CB     C6 #15      CB     C7 #16      CB  
 C8 #17      CB     C9 #18      CB     C10 #19     CR     H60 #20     HNCO
 H7 #21      HNCN   H5 #22      HC     H6 #23      HC     H8 #24      HC  
 H9 #25      HC     H110 #26    HC     H210 #27    HC     H310 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.363    N1 #3     -0.338    N2 #4      0.000
 N3 #5     -0.418    N4 #6      0.772    N5 #7     -0.652    N6 #8     -0.494
 N7 #9     -0.550    C1 #10     0.251    C2 #11     0.500    C3 #12     0.630
 C4 #13     0.100    C5 #14    -0.150    C6 #15    -0.150    C7 #16     0.083
 C8 #17    -0.150    C9 #18    -0.150    C10 #19    0.280    H60 #20    0.370
 H7 #21     0.400    H5 #22     0.150    H6 #23     0.150    H8 #24     0.150
 H9 #25     0.150    H110 #26   0.000    H210 #27   0.000    H310 #28   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    N5 #7      0.000    N6 #8      0.000
 N7 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    C9 #18     0.000    C10 #19    0.000    H60 #20    0.000
 H7 #21     0.000    H5 #22     0.000    H6 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H110 #26   0.000    H210 #27   0.000    H310 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     60.55950
 
 Bond Stretching          3.83088
 Angle Bending           16.72987
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.30866
 Bond Torsion
     Rotatable Bonds      4.07071
     Ring Bonds           0.98100
     Total Torsion        5.05171
 Nonbonded
     vdW Repulsion       61.21017
     vdW Attraction     -29.21315
     Net vdW             31.99701
 Electrostatic            2.64138
 
     RMS gradient =  1.04E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C3 #12         7    3     0      1.224    1.222    0.002     0.005    12.950
 O2 #2      C7 #16         6   37     0      1.366    1.376   -0.010     0.039     5.614
 O2 #2      C10 #19        6    1     0      1.422    1.418    0.004     0.007     5.047
 N1 #3      N2 #4         66   66     0      1.380    1.368    0.012     0.037     3.874
 N1 #3      C1 #10        66   63     0      1.309    1.313   -0.004     0.009     8.326
 N2 #4      N3 #5         66   65     0      1.330    1.323    0.007     0.028     7.243
 N3 #5      N4 #6         65   39     0      1.338    1.339   -0.001     0.000     5.513
 N4 #6      N5 #7         39    9     1      1.346    1.337    0.009     0.028     4.685
 N4 #6      C1 #10        39   63     0      1.374    1.364    0.010     0.047     6.301
 N5 #7      C2 #11         9    3     0      1.306    1.290    0.016     0.185    10.077
 N6 #8      C1 #10        10   63     0      1.362    1.369   -0.007     0.020     6.137
 N6 #8      C3 #12        10    3     0      1.370    1.369    0.001     0.001     5.829
 N6 #8      H60 #20       10   28     0      1.010    1.015   -0.005     0.013     6.663
 N7 #9      C2 #11        40    3     0      1.383    1.370    0.013     0.069     6.110
 N7 #9      C4 #13        40   37     0      1.404    1.398    0.006     0.015     6.168
 N7 #9      H7 #21        40   28     0      1.019    1.018    0.001     0.001     6.576
 C2 #11     C3 #12         3    3     1      1.573    1.489    0.084     1.923     4.418
 C4 #13     C5 #14        37   37     0      1.404    1.374    0.030     0.338     5.573
 C4 #13     C9 #18        37   37     0      1.398    1.374    0.024     0.211     5.573
 C5 #14     C6 #15        37   37     0      1.399    1.374    0.025     0.243     5.573
 C5 #14     H5 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #15     C7 #16        37   37     0      1.393    1.374    0.019     0.135     5.573
 C6 #15     H6 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #16     C8 #17        37   37     0      1.392    1.374    0.018     0.119     5.573
 C8 #17     C9 #18        37   37     0      1.404    1.374    0.030     0.344     5.573
 C8 #17     H8 #24        37    5     0      1.085    1.084    0.001     0.000     5.306
 C9 #18     H9 #25        37    5     0      1.086    1.084    0.002     0.001     5.306
 C10 #19    H110 #26       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #19    H210 #27       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #19    H310 #28       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.8309


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   O2 #2      C10   37    6    1    0     116.807    102.846     13.961      4.146      1.075
 N2   N1 #3      C1    66   66   63    0     105.105    106.735     -1.630      0.083      1.406
 N1   N2 #4      N3    66   66   65    0     111.414    111.306      0.108      0.000      1.932
 N2   N3 #5      N4    66   65   39    0     105.355    106.360     -1.005      0.035      1.589
 N3   N4 #6      N5    65   39    9    1     123.401    122.487      0.914      0.021      1.170
 N3   N4 #6      C1    65   39   63    0     108.859    112.087     -3.228      0.300      1.284
 N5   N4 #6      C1     9   39   63    1     127.740    127.725      0.015      0.000      0.981
 N4   N5 #7      C2    39    9    3    1     114.570    108.538      6.033      1.067      1.396
 C1   N6 #8      C3    63   10    3    0     117.745    115.381      2.364      0.131      1.091
 C1   N6 #8      H60   63   10   28    0     120.897    118.099      2.798      0.108      0.640
 C3   N6 #8      H60    3   10   28    0     121.357    120.277      1.080      0.015      0.575
 C2   N7 #9      C4     3   40   37    0     130.891    116.655     14.236      4.225      1.056
 C2   N7 #9      H7     3   40   28    0     114.497    114.808     -0.311      0.001      0.700
 C4   N7 #9      H7    37   40   28    0     114.612    110.288      4.324      0.263      0.662
 N1   C1 #10     N4    66   63   39    0     109.266    110.865     -1.599      0.057      1.012
 N1   C1 #10     N6    66   63   10    0     130.052    127.617      2.435      0.125      0.981
 N4   C1 #10     N6    39   63   10    0     120.682    120.356      0.326      0.003      1.084
 N5   C2 #11     N7     9    3   40    0     125.412    128.078     -2.666      0.134      0.844
 N5   C2 #11     C3     9    3    3    1     121.981    115.704      6.277      0.867      1.050
 N7   C2 #11     C3    40    3    3    1     112.607    117.124     -4.517      0.463      1.003
 O1   C3 #12     N6     7    3   10    0     123.981    127.152     -3.171      0.204      0.907
 O1   C3 #12     C2     7    3    3    1     118.738    117.024      1.714      0.058      0.919
 N6   C3 #12     C2    10    3    3    1     117.281    110.421      6.860      1.109      1.129
 N7   C4 #13     C5    40   37   37    0     118.224    121.633     -3.409      0.272      1.045
 N7   C4 #13     C9    40   37   37    0     124.486    121.633      2.853      0.183      1.045
 C5   C4 #13     C9    37   37   37    0     117.290    119.977     -2.687      0.108      0.669
 C4   C5 #14     C6    37   37   37    0     121.371    119.977      1.394      0.028      0.669
 C4   C5 #14     H5    37   37    5    0     120.582    120.571      0.011      0.000      0.563
 C6   C5 #14     H5    37   37    5    0     118.047    120.571     -2.524      0.080      0.563
 C5   C6 #15     C7    37   37   37    0     120.612    119.977      0.635      0.006      0.669
 C5   C6 #15     H6    37   37    5    0     119.713    120.571     -0.858      0.009      0.563
 C7   C6 #15     H6    37   37    5    0     119.675    120.571     -0.896      0.010      0.563
 O2   C7 #16     C6     6   37   37    0     114.918    116.495     -1.577      0.053      0.968
 O2   C7 #16     C8     6   37   37    0     126.290    116.495      9.795      1.897      0.968
 C6   C7 #16     C8    37   37   37    0     118.792    119.977     -1.185      0.021      0.669
 C7   C8 #17     C9    37   37   37    0     120.427    119.977      0.450      0.003      0.669
 C7   C8 #17     H8    37   37    5    0     121.884    120.571      1.313      0.021      0.563
 C9   C8 #17     H8    37   37    5    0     117.689    120.571     -2.882      0.105      0.563
 C4   C9 #18     C8    37   37   37    0     121.508    119.977      1.531      0.034      0.669
 C4   C9 #18     H9    37   37    5    0     121.387    120.571      0.816      0.008      0.563
 C8   C9 #18     H9    37   37    5    0     117.104    120.571     -3.467      0.152      0.563
 O2   C10 #19    H110   6    1    5    0     107.779    108.577     -0.798      0.011      0.781
 O2   C10 #19    H210   6    1    5    0     111.133    108.577      2.556      0.110      0.781
 O2   C10 #19    H310   6    1    5    0     111.132    108.577      2.555      0.110      0.781
 H110 C10 #19    H210   5    1    5    0     107.701    108.836     -1.135      0.015      0.516
 H110 C10 #19    H310   5    1    5    0     107.701    108.836     -1.135      0.015      0.516
 H210 C10 #19    H310   5    1    5    0     111.208    108.836      2.372      0.063      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.7299


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   O2 #2      C10   37    6    1    0     116.807     13.961     -0.010     -0.128      0.375
 C10  O2 #2      C7     1    6   37    0     116.807     13.961      0.004      0.024      0.163
 N2   N1 #3      C1    66   66   63    0     105.105     -1.630      0.012     -0.004      0.077
 C1   N1 #3      N2    63   66   66    0     105.105     -1.630     -0.004      0.004      0.234
 N1   N2 #4      N3    66   66   65    0     111.414      0.108      0.012      0.000      0.101
 N3   N2 #4      N1    65   66   66    0     111.414      0.108      0.007      0.000      0.199
 N2   N3 #5      N4    66   65   39    0     105.355     -1.005      0.007     -0.005      0.258
 N4   N3 #5      N2    39   65   66    0     105.355     -1.005     -0.001      0.001      0.397
 N3   N4 #6      N5    65   39    9    1     123.401      0.914     -0.001      0.000      0.300
 N5   N4 #6      N3     9   39   65    1     123.401      0.914      0.009      0.006      0.300
 N3   N4 #6      C1    65   39   63    0     108.859     -3.228     -0.001      0.002      0.506
 C1   N4 #6      N3    63   39   65    0     108.859     -3.228      0.010     -0.062      0.741
 N5   N4 #6      C1     9   39   63    1     127.740      0.015      0.009      0.000      0.300
 C1   N4 #6      N5    63   39    9    1     127.740      0.015      0.010      0.000      0.300
 N4   N5 #7      C2    39    9    3    2     114.570      6.033      0.009      0.042      0.300
 C2   N5 #7      N4     3    9   39    2     114.570      6.033      0.016      0.074      0.300
 C1   N6 #8      C3    63   10    3    0     117.745      2.364     -0.007     -0.012      0.300
 C3   N6 #8      C1     3   10   63    0     117.745      2.364      0.001      0.002      0.300
 C1   N6 #8      H60   63   10   28    0     120.897      2.798     -0.007     -0.014      0.300
 H60  N6 #8      C1    28   10   63    0     120.897      2.798     -0.005     -0.004      0.100
 C3   N6 #8      H60    3   10   28    0     121.357      1.080      0.001      0.000      0.137
 H60  N6 #8      C3    28   10    3    0     121.357      1.080     -0.005     -0.001      0.066
 C2   N7 #9      C4     3   40   37    0     130.891     14.236      0.013      0.136      0.300
 C4   N7 #9      C2    37   40    3    0     130.891     14.236      0.006      0.062      0.300
 C2   N7 #9      H7     3   40   28    0     114.497     -0.311      0.013     -0.002      0.228
 H7   N7 #9      C2    28   40    3    0     114.497     -0.311      0.001      0.000      0.104
 C4   N7 #9      H7    37   40   28    0     114.612      4.324      0.006      0.026      0.423
 H7   N7 #9      C4    28   40   37    0     114.612      4.324      0.001      0.002      0.186
 N1   C1 #10     N4    66   63   39    0     109.266     -1.599     -0.004      0.008      0.525
 N4   C1 #10     N1    39   63   66    0     109.266     -1.599      0.010     -0.018      0.436
 N1   C1 #10     N6    66   63   10    0     130.052      2.435     -0.004     -0.007      0.300
 N6   C1 #10     N1    10   63   66    0     130.052      2.435     -0.007     -0.012      0.300
 N4   C1 #10     N6    39   63   10    0     120.682      0.326      0.010      0.003      0.300
 N6   C1 #10     N4    10   63   39    0     120.682      0.326     -0.007     -0.002      0.300
 N5   C2 #11     N7     9    3   40    0     125.412     -2.666      0.016     -0.074      0.680
 N7   C2 #11     N5    40    3    9    0     125.412     -2.666      0.013     -0.022      0.260
 N5   C2 #11     C3     9    3    3    1     121.981      6.277      0.016      0.077      0.300
 C3   C2 #11     N5     3    3    9    1     121.981      6.277      0.084      0.400      0.300
 N7   C2 #11     C3    40    3    3    1     112.607     -4.517      0.013     -0.043      0.300
 C3   C2 #11     N7     3    3   40    1     112.607     -4.517      0.084     -0.288      0.300
 O1   C3 #12     N6     7    3   10    0     123.981     -3.171      0.002     -0.014      0.771
 N6   C3 #12     O1    10    3    7    0     123.981     -3.171      0.001     -0.003      0.353
 O1   C3 #12     C2     7    3    3    1     118.738      1.714      0.002      0.008      0.866
 C2   C3 #12     O1     3    3    7    1     118.738      1.714      0.084     -0.034     -0.093
 N6   C3 #12     C2    10    3    3    1     117.281      6.860      0.001      0.006      0.300
 C2   C3 #12     N6     3    3   10    1     117.281      6.860      0.084      0.437      0.300
 N7   C4 #13     C5    40   37   37    0     118.224     -3.409      0.006     -0.044      0.901
 C5   C4 #13     N7    37   37   40    0     118.224     -3.409      0.030     -0.110      0.429
 N7   C4 #13     C9    40   37   37    0     124.486      2.853      0.006      0.037      0.901
 C9   C4 #13     N7    37   37   40    0     124.486      2.853      0.024      0.072      0.429
 C5   C4 #13     C9    37   37   37    0     117.290     -2.687      0.030      0.083     -0.411
 C9   C4 #13     C5    37   37   37    0     117.290     -2.687      0.024      0.065     -0.411
 C4   C5 #14     C6    37   37   37    0     121.371      1.394      0.030     -0.043     -0.411
 C6   C5 #14     C4    37   37   37    0     121.371      1.394      0.025     -0.036     -0.411
 C4   C5 #14     H5    37   37    5    0     120.582      0.011      0.030      0.000      0.250
 H5   C5 #14     C4     5   37   37    0     120.582      0.011      0.004      0.000      0.279
 C6   C5 #14     H5    37   37    5    0     118.047     -2.524      0.025     -0.040      0.250
 H5   C5 #14     C6     5   37   37    0     118.047     -2.524      0.004     -0.006      0.279
 C5   C6 #15     C7    37   37   37    0     120.612      0.635      0.025     -0.017     -0.411
 C7   C6 #15     C5    37   37   37    0     120.612      0.635      0.019     -0.012     -0.411
 C5   C6 #15     H6    37   37    5    0     119.713     -0.858      0.025     -0.014      0.250
 H6   C6 #15     C5     5   37   37    0     119.713     -0.858      0.003     -0.002      0.279
 C7   C6 #15     H6    37   37    5    0     119.675     -0.896      0.019     -0.011      0.250
 H6   C6 #15     C7     5   37   37    0     119.675     -0.896      0.003     -0.002      0.279
 O2   C7 #16     C6     6   37   37    0     114.918     -1.577     -0.010      0.032      0.830
 C6   C7 #16     O2    37   37    6    0     114.918     -1.577      0.019     -0.025      0.339
 O2   C7 #16     C8     6   37   37    0     126.290      9.795     -0.010     -0.198      0.830
 C8   C7 #16     O2    37   37    6    0     126.290      9.795      0.018      0.146      0.339
 C6   C7 #16     C8    37   37   37    0     118.792     -1.185      0.019      0.023     -0.411
 C8   C7 #16     C6    37   37   37    0     118.792     -1.185      0.018      0.021     -0.411
 C7   C8 #17     C9    37   37   37    0     120.427      0.450      0.018     -0.008     -0.411
 C9   C8 #17     C7    37   37   37    0     120.427      0.450      0.030     -0.014     -0.411
 C7   C8 #17     H8    37   37    5    0     121.884      1.313      0.018      0.014      0.250
 H8   C8 #17     C7     5   37   37    0     121.884      1.313      0.001      0.001      0.279
 C9   C8 #17     H8    37   37    5    0     117.689     -2.882      0.030     -0.055      0.250
 H8   C8 #17     C9     5   37   37    0     117.689     -2.882      0.001     -0.002      0.279
 C4   C9 #18     C8    37   37   37    0     121.508      1.531      0.024     -0.037     -0.411
 C8   C9 #18     C4    37   37   37    0     121.508      1.531      0.030     -0.048     -0.411
 C4   C9 #18     H9    37   37    5    0     121.387      0.816      0.024      0.012      0.250
 H9   C9 #18     C4     5   37   37    0     121.387      0.816      0.002      0.001      0.279
 C8   C9 #18     H9    37   37    5    0     117.104     -3.467      0.030     -0.066      0.250
 H9   C9 #18     C8     5   37   37    0     117.104     -3.467      0.002     -0.004      0.279
 O2   C10 #19    H110   6    1    5    0     107.779     -0.798      0.004     -0.004      0.436
 H110 C10 #19    O2     5    1    6    0     107.779     -0.798      0.001      0.000      0.013
 O2   C10 #19    H210   6    1    5    0     111.133      2.556      0.004      0.012      0.436
 H210 C10 #19    O2     5    1    6    0     111.133      2.556      0.002      0.000      0.013
 O2   C10 #19    H310   6    1    5    0     111.132      2.555      0.004      0.012      0.436
 H310 C10 #19    O2     5    1    6    0     111.132      2.555      0.002      0.000      0.013
 H110 C10 #19    H210   5    1    5    0     107.701     -1.135      0.001      0.000      0.115
 H210 C10 #19    H110   5    1    5    0     107.701     -1.135      0.002     -0.001      0.115
 H110 C10 #19    H310   5    1    5    0     107.701     -1.135      0.001      0.000      0.115
 H310 C10 #19    H110   5    1    5    0     107.701     -1.135      0.002     -0.001      0.115
 H210 C10 #19    H310   5    1    5    0     111.208      2.372      0.002      0.001      0.115
 H310 C10 #19    H210   5    1    5    0     111.208      2.372      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3087


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N3   N4   N5   C1 #10        65 39  9 63         0.000       0.000      0.020
 N3   N4   C1   N5 #7         65 39 63  9         0.000       0.000      0.020
 N5   N4   C1   N3 #5          9 39 63 65         0.000       0.000      0.020
 C1   N6   C3   H60 #20       63 10  3 28         0.000       0.000     -0.020
 C1   N6   H60  C3 #12        63 10 28  3         0.000       0.000     -0.020
 C3   N6   H60  C1 #10         3 10 28 63         0.000       0.000     -0.020
 C2   N7   C4   H7 #21         3 40 37 28         0.000       0.000     -0.005
 C2   N7   H7   C4 #13         3 40 28 37         0.000       0.000     -0.005
 C4   N7   H7   C2 #11        37 40 28  3         0.000       0.000     -0.005
 N1   C1   N4   N6 #8         66 63 39 10         0.000       0.000      0.050
 N1   C1   N6   N4 #6         66 63 10 39         0.000       0.000      0.050
 N4   C1   N6   N1 #3         39 63 10 66         0.000       0.000      0.050
 N5   C2   N7   C3 #12         9  3 40  3         0.000       0.000      0.130
 N5   C2   C3   N7 #9          9  3  3 40         0.000       0.000      0.130
 N7   C2   C3   N5 #7         40  3  3  9         0.000       0.000      0.130
 O1   C3   N6   C2 #11         7  3 10  3         0.000       0.000      0.130
 O1   C3   C2   N6 #8          7  3  3 10         0.000       0.000      0.130
 N6   C3   C2   O1 #1         10  3  3  7         0.000       0.000      0.130
 N7   C4   C5   C9 #18        40 37 37 37         0.000       0.000      0.046
 N7   C4   C9   C5 #14        40 37 37 37         0.000       0.000      0.046
 C5   C4   C9   N7 #9         37 37 37 40         0.000       0.000      0.046
 C4   C5   C6   H5 #22        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #15        37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #13        37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #23        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #16        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #14        37 37  5 37         0.000       0.000      0.015
 O2   C7   C6   C8 #17         6 37 37 37         0.000       0.000      0.048
 O2   C7   C8   C6 #15         6 37 37 37         0.000       0.000      0.048
 C6   C7   C8   O2 #2         37 37 37  6         0.000       0.000      0.048
 C7   C8   C9   H8 #24        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #18        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #16        37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H9 #25        37 37 37  5         0.000       0.000      0.015
 C4   C9   H9   C8 #17        37 37  5 37         0.000       0.000      0.015
 C8   C9   H9   C4 #13        37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C3 #12     N6 #8      C1        7   3  10  63     0     180.000     0.000   0.000   6.000   0.000
 O1   C3 #12     N6 #8      H60       7   3  10  28     0       0.000     0.981   1.435   4.975  -0.454
 O1   C3 #12     C2 #11     N5        7   3   3   9     1     180.000     0.000   0.000   0.600   0.000
 O1   C3 #12     C2 #11     N7        7   3   3  40     1       0.000     0.000   0.000   0.600   0.000
 O2   C7 #16     C6 #15     C5        6  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 O2   C7 #16     C6 #15     H6        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 O2   C7 #16     C8 #17     C9        6  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 O2   C7 #16     C8 #17     H8        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #4      N3 #5      N4       66  66  65  39     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #10     N4 #6      N3       66  63  39  65     0       0.001     0.000   0.000   4.000   0.000
 N1   C1 #10     N4 #6      N5       66  63  39   9     0     180.000     0.000   0.000   4.000   0.000
 N1   C1 #10     N6 #8      C3       66  63  10   3     0     180.000     0.000   0.000   6.000   0.000
 N1   C1 #10     N6 #8      H60      66  63  10  28     0       0.000     0.000   0.000   6.000   0.000
 N2   N1 #3      C1 #10     N4       66  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #3      C1 #10     N6       66  66  63  10     0    -179.999     0.000   0.000   7.000   0.000
 N2   N3 #5      N4 #6      N5       66  65  39   9     0    -180.000     0.000   0.000   4.000   0.000
 N2   N3 #5      N4 #6      C1       66  65  39  63     0      -0.001     0.000   0.000   4.000   0.000
 N3   N2 #4      N1 #3      C1       65  66  66  63     0       0.000     0.000   0.000   7.000   0.000
 N3   N4 #6      N5 #7      C2       65  39   9   3     1     180.000     0.000   0.000   6.000   0.000
 N3   N4 #6      C1 #10     N6       65  39  63  10     0     180.000     0.000   0.000   4.000   0.000
 N4   N5 #7      C2 #11     N7       39   9   3  40     0     180.000     0.000   0.000  16.000   0.000
 N4   N5 #7      C2 #11     C3       39   9   3   3     0       0.000     0.000   0.000  16.000   0.000
 N4   C1 #10     N6 #8      C3       39  63  10   3     0       0.001     0.000   0.000   6.000   0.000
 N4   C1 #10     N6 #8      H60      39  63  10  28     0    -179.999     0.000   0.000   6.000   0.000
 N5   N4 #6      C1 #10     N6        9  39  63  10     0      -0.001     0.000   0.000   4.000   0.000
 N5   C2 #11     N7 #9      C4        9   3  40  37     0       0.000     0.000   0.000   3.900   0.000
 N5   C2 #11     N7 #9      H7        9   3  40  28     0    -180.000     0.000   1.496   4.369  -0.417
 N5   C2 #11     C3 #12     N6        9   3   3  10     1       0.000     0.000   0.000   0.600   0.000
 N6   C3 #12     C2 #11     N7       10   3   3  40     1    -180.000     0.000   0.000   0.600   0.000
 N7   C4 #13     C5 #14     C6       40  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N7   C4 #13     C5 #14     H5       40  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N7   C4 #13     C9 #18     C8       40  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N7   C4 #13     C9 #18     H9       40  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   N4 #6      N5 #7      C2       63  39   9   3     1       0.001     0.000   0.000   6.000   0.000
 C1   N6 #8      C3 #12     C2       63  10   3   3     2       0.000     0.000   0.000   6.000   0.000
 C2   N7 #9      C4 #13     C5        3  40  37  37     0     180.000     0.000   0.000   4.000   0.000
 C2   N7 #9      C4 #13     C9        3  40  37  37     0       0.000     0.000   0.000   4.000   0.000
 C2   C3 #12     N6 #8      H60       3   3  10  28     2     180.000     0.000   0.000   6.000   0.000
 C3   C2 #11     N7 #9      C4        3   3  40  37     2    -180.000     0.000   0.000   3.600   0.000
 C3   C2 #11     N7 #9      H7        3   3  40  28     2       0.000     0.000   0.000   3.600   0.000
 C4   C5 #14     C6 #15     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #14     C6 #15     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C9 #18     C8 #17     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C9 #18     C8 #17     H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #13     N7 #9      H7       37  37  40  28     0       0.000     4.070   0.715   2.628   3.355
 C5   C4 #13     C9 #18     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #13     C9 #18     H9       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C6 #15     C7 #16     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C5 #14     C4 #13     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #16     O2 #2      C10      37  37   6   1     0    -180.000     0.000   0.000   4.382   0.000
 C6   C7 #16     C8 #17     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #16     C8 #17     H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   O2 #2      C10 #19    H110     37   6   1   5     0    -180.000     0.000   0.000   0.000   0.106
 C7   O2 #2      C10 #19    H210     37   6   1   5     0      62.208     0.000   0.000   0.000   0.106
 C7   O2 #2      C10 #19    H310     37   6   1   5     0     -62.208     0.000   0.000   0.000   0.106
 C7   C6 #15     C5 #14     H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C8 #17     C9 #18     H9       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #16     O2 #2      C10      37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C8   C7 #16     C6 #15     H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C4 #13     N7 #9      H7       37  37  40  28     0    -180.000     0.000   0.715   2.628   3.355
 C9   C4 #13     C5 #14     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 H5   C5 #14     C6 #15     H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H8   C8 #17     C9 #18     H9        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.0517


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    38.709    31.997    61.210   -29.213     2.641     4.071

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #6      O1 #1       3.922   -0.064    0.042   -0.106  -36.771  3.776  0.068 
 N5 #7      O1 #1       3.592   -0.071    0.089   -0.161   25.413  3.655  0.072 
 N5 #7      N1 #3       3.494   -0.059    0.152   -0.211   15.491  3.709  0.071 
 N5 #7      N2 #4       3.421   -0.045    0.197   -0.242    0.000  3.709  0.071 
 N6 #8      N2 #4       3.481   -0.046    0.189   -0.235    0.000  3.767  0.070 
 N6 #8      N3 #5       3.494   -0.015    0.275   -0.291   14.513  3.890  0.072 
 N6 #8      N5 #7       2.895    1.047    1.944   -0.897   27.235  3.841  0.072 
 N7 #9      O1 #1       2.701    1.615    2.716   -1.102   28.380  3.717  0.070 
 N7 #9      N4 #6       3.556   -0.022    0.258   -0.280  -29.314  3.938  0.072 
 N7 #9      N6 #8       3.700   -0.064    0.136   -0.200   18.045  3.890  0.072 
 C1 #10     O1 #1       3.487   -0.002    0.257   -0.259  -10.053  3.916  0.061 
 C1 #10     N7 #9       4.104   -0.067    0.058   -0.125  -11.013  4.055  0.068 
 C2 #11     N1 #3       4.005   -0.062    0.036   -0.098  -13.842  3.823  0.067 
 C2 #11     N2 #4       4.327   -0.046    0.013   -0.059    0.000  3.823  0.067 
 C2 #11     N3 #5       3.494    0.004    0.307   -0.304  -14.686  3.938  0.070 
 C2 #11     C1 #10      2.732    3.868    5.683   -1.816   11.211  4.095  0.067 
 C3 #12     N1 #3       3.603   -0.056    0.141   -0.196  -14.520  3.823  0.067 
 C3 #12     N2 #4       4.407   -0.042    0.010   -0.052    0.000  3.823  0.067 
 C3 #12     N3 #5       4.023   -0.068    0.053   -0.121  -21.470  3.938  0.070 
 C3 #12     N4 #6       2.702    3.442    5.153   -1.711   43.998  3.984  0.070 
 C4 #13     O1 #1       4.078   -0.057    0.036   -0.093   -4.586  3.916  0.061 
 C4 #13     O2 #2       4.201   -0.055    0.027   -0.082   -2.832  3.936  0.063 
 C4 #13     N4 #6       4.388   -0.059    0.028   -0.088    5.774  4.095  0.069 
 C4 #13     N5 #7       3.058    0.838    1.612   -0.774   -5.224  4.015  0.066 
 C4 #13     C3 #12      3.843   -0.054    0.149   -0.203    4.031  4.095  0.067 
 C5 #14     O2 #2       3.627   -0.039    0.175   -0.214    3.683  3.936  0.063 
 C5 #14     N5 #7       4.439   -0.051    0.018   -0.069    7.234  4.015  0.066 
 C5 #14     C2 #11      3.748   -0.036    0.203   -0.239   -4.918  4.095  0.067 
 C6 #15     N7 #9       3.706   -0.035    0.210   -0.244    5.471  4.055  0.068 
 C7 #16     N7 #9       4.242   -0.063    0.038   -0.101   -3.511  4.055  0.068 
 C7 #16     C4 #13      2.839    3.389    5.064   -1.675    0.711  4.193  0.068 
 C8 #17     N5 #7       4.371   -0.054    0.022   -0.076    7.345  4.015  0.066 
 C8 #17     N7 #9       3.756   -0.046    0.178   -0.224    5.399  4.055  0.068 
 C8 #17     C2 #11      4.503   -0.052    0.019   -0.072   -5.471  4.095  0.067 
 C8 #17     C5 #14      2.775    4.233    6.168   -1.935    1.983  4.193  0.068 
 C9 #18     O2 #2       3.718   -0.053    0.129   -0.182    3.594  3.936  0.063 
 C9 #18     N4 #6       4.335   -0.062    0.033   -0.095   -8.765  4.095  0.069 
 C9 #18     N5 #7       3.023    0.981    1.815   -0.834   10.568  4.015  0.066 
 C9 #18     C2 #11      3.102    0.913    1.722   -0.809   -5.926  4.095  0.067 
 C9 #18     C3 #12      4.633   -0.046    0.013   -0.059   -6.701  4.095  0.067 
 C9 #18     C6 #15      2.773    4.263    6.207   -1.944    1.985  4.193  0.068 
 C10 #19    C6 #15      3.626   -0.001    0.284   -0.285   -2.846  4.075  0.067 
 C10 #19    C8 #17      2.835    2.512    3.895   -1.384   -3.626  4.075  0.067 
 C10 #19    C9 #18      4.238   -0.063    0.040   -0.103   -3.252  4.075  0.067 
 H60 #20    N4 #6       3.296   -0.034    0.034   -0.068   21.250  3.299  0.034 
 H60 #20    C2 #11      3.458   -0.030    0.018   -0.048   13.134  3.299  0.033 
 H7 #21     O1 #1       2.214   -0.007    0.065   -0.072  -33.444  2.443  0.019 
 H7 #21     C3 #12      2.467    0.531    0.961   -0.430   24.939  3.299  0.033 
 H7 #21     C5 #14      2.511    0.600    1.047   -0.447   -5.834  3.403  0.031 
 H7 #21     C9 #18      3.344   -0.031    0.039   -0.070   -4.403  3.403  0.031 
 H5 #22     N7 #9       2.638    0.546    0.961   -0.416   -7.643  3.563  0.030 
 H5 #22     C7 #16      3.395   -0.003    0.098   -0.101    0.895  3.793  0.025 
 H5 #22     C8 #17      3.863   -0.024    0.019   -0.044   -1.910  3.793  0.025 
 H5 #22     C9 #18      3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H5 #22     H7 #21      2.293    0.076    0.228   -0.152    8.502  2.792  0.021 
 H6 #23     O2 #2       2.524    0.468    0.889   -0.421   -5.261  3.325  0.035 
 H6 #23     C4 #13      3.423   -0.007    0.088   -0.096    1.076  3.793  0.025 
 H6 #23     C8 #17      3.384   -0.002    0.102   -0.103   -1.632  3.793  0.025 
 H6 #23     C9 #18      3.861   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H6 #23     H5 #22      2.450    0.072    0.222   -0.151    2.242  2.970  0.022 
 H8 #24     O2 #2       2.779    0.086    0.313   -0.226   -4.787  3.325  0.035 
 H8 #24     C4 #13      3.405   -0.005    0.094   -0.099    1.081  3.793  0.025 
 H8 #24     C5 #14      3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H8 #24     C6 #15      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #24     C10 #19     2.576    0.776    1.264   -0.488    5.312  3.599  0.028 
 H9 #25     N4 #6       3.549   -0.028    0.038   -0.066   10.678  3.633  0.028 
 H9 #25     N5 #7       2.353    1.618    2.407   -0.789  -13.513  3.489  0.031 
 H9 #25     N7 #9       2.767    0.284    0.590   -0.306   -7.293  3.563  0.030 
 H9 #25     C2 #11      2.874    0.197    0.448   -0.251    8.517  3.633  0.027 
 H9 #25     C5 #14      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #25     C6 #15      3.858   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H9 #25     C7 #16      3.387   -0.002    0.101   -0.103    0.897  3.793  0.025 
 H9 #25     H8 #24      2.403    0.105    0.275   -0.171    2.284  2.970  0.022 
 H110 #26   C7 #16      3.278    0.021    0.148   -0.127    0.000  3.793  0.025 
 H110 #26   C8 #17      3.912   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H210 #27   C6 #15      3.992   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H210 #27   C7 #16      2.700    0.722    1.164   -0.442    0.000  3.793  0.025 
 H210 #27   C8 #17      2.830    0.410    0.738   -0.328    0.000  3.793  0.025 
 H210 #27   H8 #24      2.379    0.126    0.308   -0.182    0.000  2.970  0.022 
 H310 #28   C6 #15      3.992   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H310 #28   C7 #16      2.700    0.722    1.164   -0.442    0.000  3.793  0.025 
 H310 #28   C8 #17      2.830    0.410    0.738   -0.328    0.000  3.793  0.025 
 H310 #28   H8 #24      2.379    0.126    0.308   -0.182    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOWVES

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S          13
 SUBRING  1 has  8 PI electrons
       PI PAIR ON O OR S           2
 SUBRING  2 has  4 PI electrons
       PI PAIR ON O OR S          12
 SUBRING  3 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    O1 #3         7    O2 #4         7
 C1 #5         2    C2 #6         2    C3 #7         3    C4 #8         3
 C2B #9        2    C1B #10       2    C4B #11       3    S2B #12      15
 S1B #13      15    C3B #14       3    O2B #15       7    O1B #16       7
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      O1 #3       O=C    O2 #4       O=C 
 C1 #5       C=C    C2 #6       C=C    C3 #7       C=OS   C4 #8       C=OS
 C2B #9      C=C    C1B #10     C=C    C4B #11     C=OS   S2B #12     S   
 S1B #13     S      C3B #14     C=OS   O2B #15     O=C    O1B #16     O=C 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.202    S2 #2     -0.282    O1 #3     -0.570    O2 #4     -0.570
 C1 #5      0.115    C2 #6      0.115    C3 #7      0.697    C4 #8      0.697
 C2B #9     0.115    C1B #10    0.115    C4B #11    0.697    S2B #12   -0.282
 S1B #13   -0.202    C3B #14    0.697    O2B #15   -0.570    O1B #16   -0.570
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C2B #9     0.000    C1B #10    0.000    C4B #11    0.000    S2B #12    0.000
 S1B #13    0.000    C3B #14    0.000    O2B #15    0.000    O1B #16    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -7.43616
 
 Bond Stretching          0.30162
 Angle Bending            9.33544
 Out-of-Plane Bending     0.00768
 Stretch-Bend             0.01637
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.80675
     Total Torsion        0.80675
 Nonbonded
     vdW Repulsion       26.84460
     vdW Attraction     -17.67279
     Net vdW              9.17182
 Electrostatic          -27.07582
 
     RMS gradient =  1.25E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         15    2     0      1.716    1.720   -0.004     0.004     3.896
 S1 #1      C2 #6         15    2     0      1.716    1.720   -0.004     0.004     3.896
 S2 #2      C3 #7         15    3     0      1.738    1.748   -0.010     0.025     3.536
 S2 #2      C4B #11       15    3     0      1.738    1.748   -0.010     0.025     3.536
 O1 #3      C3 #7          7    3     0      1.219    1.222   -0.003     0.009    12.950
 O2 #4      C4 #8          7    3     0      1.219    1.222   -0.003     0.009    12.950
 C1 #5      C3 #7          2    3     1      1.479    1.468    0.011     0.037     4.565
 C1 #5      C2B #9         2    2     0      1.332    1.333   -0.001     0.000     9.505
 C2 #6      C4 #8          2    3     1      1.479    1.468    0.011     0.037     4.565
 C2 #6      C1B #10        2    2     0      1.332    1.333   -0.001     0.000     9.505
 C4 #8      S2B #12        3   15     0      1.738    1.748   -0.010     0.025     3.536
 C2B #9     C4B #11        2    3     1      1.479    1.468    0.011     0.037     4.565
 C2B #9     S1B #13        2   15     0      1.716    1.720   -0.004     0.004     3.896
 C1B #10    S1B #13        2   15     0      1.716    1.720   -0.004     0.004     3.896
 C1B #10    C3B #14        2    3     1      1.479    1.468    0.011     0.037     4.565
 C4B #11    O2B #15        3    7     0      1.219    1.222   -0.003     0.009    12.950
 S2B #12    C3B #14       15    3     0      1.738    1.748   -0.010     0.025     3.536
 C3B #14    O1B #16        3    7     0      1.219    1.222   -0.003     0.009    12.950

      TOTAL BOND STRAIN ENERGY =     0.3016


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     2   15    2    0     101.256     95.108      6.148      1.137      1.434
 C3   S2 #2      C4B    3   15    3    0      91.193     95.424     -4.231      0.566      1.402
 S1   C1 #5      C3    15    2    3    1     118.783    114.635      4.148      0.375      1.023
 S1   C1 #5      C2B   15    2    2    0     128.299    121.553      6.746      0.885      0.931
 C3   C1 #5      C2B    3    2    2    1     112.906    111.297      1.609      0.031      0.545
 S1   C2 #6      C4    15    2    3    1     118.783    114.635      4.148      0.375      1.023
 S1   C2 #6      C1B   15    2    2    0     128.299    121.553      6.746      0.885      0.931
 C4   C2 #6      C1B    3    2    2    1     112.906    111.297      1.609      0.031      0.545
 S2   C3 #7      O1    15    3    7    0     122.895    123.313     -0.418      0.004      1.101
 S2   C3 #7      C1    15    3    2    1     111.497    112.105     -0.608      0.009      1.057
 O1   C3 #7      C1     7    3    2    1     125.608    122.623      2.985      0.179      0.936
 O2   C4 #8      C2     7    3    2    1     125.608    122.623      2.985      0.179      0.936
 O2   C4 #8      S2B    7    3   15    0     122.895    123.313     -0.418      0.004      1.101
 C2   C4 #8      S2B    2    3   15    1     111.497    112.105     -0.608      0.009      1.057
 C1   C2B #9     C4B    2    2    3    1     112.907    111.297      1.610      0.031      0.545
 C1   C2B #9     S1B    2    2   15    0     128.299    121.553      6.746      0.885      0.931
 C4B  C2B #9     S1B    3    2   15    1     118.783    114.635      4.148      0.375      1.023
 C2   C1B #10    S1B    2    2   15    0     128.299    121.553      6.746      0.885      0.931
 C2   C1B #10    C3B    2    2    3    1     112.907    111.297      1.610      0.031      0.545
 S1B  C1B #10    C3B   15    2    3    1     118.782    114.635      4.147      0.375      1.023
 S2   C4B #11    C2B   15    3    2    1     111.497    112.105     -0.608      0.009      1.057
 S2   C4B #11    O2B   15    3    7    0     122.895    123.313     -0.418      0.004      1.101
 C2B  C4B #11    O2B    2    3    7    1     125.608    122.623      2.985      0.179      0.936
 C4   S2B #12    C3B    3   15    3    0      91.194     95.424     -4.230      0.566      1.402
 C2B  S1B #13    C1B    2   15    2    0     101.255     95.108      6.147      1.137      1.434
 C1B  C3B #14    S2B    2    3   15    1     111.496    112.105     -0.609      0.009      1.057
 C1B  C3B #14    O1B    2    3    7    1     125.609    122.623      2.986      0.179      0.936
 S2B  C3B #14    O1B   15    3    7    0     122.894    123.313     -0.419      0.004      1.101

     TOTAL ANGLE STRAIN ENERGY =     9.3354


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     2   15    2    0     101.256      6.148     -0.004     -0.018      0.300
 C2   S1 #1      C1     2   15    2    0     101.256      6.148     -0.004     -0.018      0.300
 C3   S2 #2      C4B    3   15    3    0      91.193     -4.231     -0.010      0.031      0.300
 C4B  S2 #2      C3     3   15    3    0      91.193     -4.231     -0.010      0.031      0.300
 S1   C1 #5      C3    15    2    3    1     118.783      4.148     -0.004     -0.020      0.500
 C3   C1 #5      S1     3    2   15    1     118.783      4.148      0.011      0.033      0.300
 S1   C1 #5      C2B   15    2    2    0     128.299      6.746     -0.004     -0.032      0.500
 C2B  C1 #5      S1     2    2   15    0     128.299      6.746     -0.001     -0.003      0.300
 C3   C1 #5      C2B    3    2    2    2     112.906      1.609      0.011      0.005      0.112
 C2B  C1 #5      C3     2    2    3    2     112.906      1.609     -0.001      0.000      0.155
 S1   C2 #6      C4    15    2    3    1     118.783      4.148     -0.004     -0.020      0.500
 C4   C2 #6      S1     3    2   15    1     118.783      4.148      0.011      0.033      0.300
 S1   C2 #6      C1B   15    2    2    0     128.299      6.746     -0.004     -0.032      0.500
 C1B  C2 #6      S1     2    2   15    0     128.299      6.746     -0.001     -0.003      0.300
 C4   C2 #6      C1B    3    2    2    2     112.906      1.609      0.011      0.005      0.112
 C1B  C2 #6      C4     2    2    3    2     112.906      1.609     -0.001      0.000      0.155
 S2   C3 #7      O1    15    3    7    0     122.895     -0.418     -0.010      0.005      0.500
 O1   C3 #7      S2     7    3   15    0     122.895     -0.418     -0.003      0.001      0.300
 S2   C3 #7      C1    15    3    2    1     111.497     -0.608     -0.010      0.008      0.500
 C1   C3 #7      S2     2    3   15    1     111.497     -0.608      0.011     -0.005      0.300
 O1   C3 #7      C1     7    3    2    1     125.608      2.985     -0.003     -0.019      0.794
 C1   C3 #7      O1     2    3    7    1     125.608      2.985      0.011      0.017      0.214
 O2   C4 #8      C2     7    3    2    1     125.608      2.985     -0.003     -0.018      0.794
 C2   C4 #8      O2     2    3    7    1     125.608      2.985      0.011      0.017      0.214
 O2   C4 #8      S2B    7    3   15    0     122.895     -0.418     -0.003      0.001      0.300
 S2B  C4 #8      O2    15    3    7    0     122.895     -0.418     -0.010      0.005      0.500
 C2   C4 #8      S2B    2    3   15    1     111.497     -0.608      0.011     -0.005      0.300
 S2B  C4 #8      C2    15    3    2    1     111.497     -0.608     -0.010      0.008      0.500
 C1   C2B #9     C4B    2    2    3    2     112.907      1.610     -0.001      0.000      0.155
 C4B  C2B #9     C1     3    2    2    2     112.907      1.610      0.011      0.005      0.112
 C1   C2B #9     S1B    2    2   15    0     128.299      6.746     -0.001     -0.003      0.300
 S1B  C2B #9     C1    15    2    2    0     128.299      6.746     -0.004     -0.032      0.500
 C4B  C2B #9     S1B    3    2   15    1     118.783      4.148      0.011      0.033      0.300
 S1B  C2B #9     C4B   15    2    3    1     118.783      4.148     -0.004     -0.020      0.500
 C2   C1B #10    S1B    2    2   15    0     128.299      6.746     -0.001     -0.003      0.300
 S1B  C1B #10    C2    15    2    2    0     128.299      6.746     -0.004     -0.032      0.500
 C2   C1B #10    C3B    2    2    3    2     112.907      1.610     -0.001      0.000      0.155
 C3B  C1B #10    C2     3    2    2    2     112.907      1.610      0.011      0.005      0.112
 S1B  C1B #10    C3B   15    2    3    1     118.782      4.147     -0.004     -0.020      0.500
 C3B  C1B #10    S1B    3    2   15    1     118.782      4.147      0.011      0.033      0.300
 S2   C4B #11    C2B   15    3    2    1     111.497     -0.608     -0.010      0.008      0.500
 C2B  C4B #11    S2     2    3   15    1     111.497     -0.608      0.011     -0.005      0.300
 S2   C4B #11    O2B   15    3    7    0     122.895     -0.418     -0.010      0.005      0.500
 O2B  C4B #11    S2     7    3   15    0     122.895     -0.418     -0.003      0.001      0.300
 C2B  C4B #11    O2B    2    3    7    1     125.608      2.985      0.011      0.017      0.214
 O2B  C4B #11    C2B    7    3    2    1     125.608      2.985     -0.003     -0.018      0.794
 C4   S2B #12    C3B    3   15    3    0      91.194     -4.230     -0.010      0.031      0.300
 C3B  S2B #12    C4     3   15    3    0      91.194     -4.230     -0.010      0.031      0.300
 C2B  S1B #13    C1B    2   15    2    0     101.255      6.147     -0.004     -0.018      0.300
 C1B  S1B #13    C2B    2   15    2    0     101.255      6.147     -0.004     -0.018      0.300
 C1B  C3B #14    S2B    2    3   15    1     111.496     -0.609      0.011     -0.005      0.300
 S2B  C3B #14    C1B   15    3    2    1     111.496     -0.609     -0.010      0.008      0.500
 C1B  C3B #14    O1B    2    3    7    1     125.609      2.986      0.011      0.017      0.214
 O1B  C3B #14    C1B    7    3    2    1     125.609      2.986     -0.003     -0.019      0.794
 S2B  C3B #14    O1B   15    3    7    0     122.894     -0.419     -0.010      0.005      0.500
 O1B  C3B #14    S2B    7    3   15    0     122.894     -0.419     -0.003      0.001      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0164


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C3   C2B #9        15  2  3  2        -1.053       0.000      0.020
 S1   C1   C2B  C3 #7         15  2  2  3         1.176       0.001      0.020
 C3   C1   C2B  S1 #1          3  2  2 15        -1.002       0.000      0.020
 S1   C2   C4   C1B #10       15  2  3  2         1.053       0.000      0.020
 S1   C2   C1B  C4 #8         15  2  2  3        -1.176       0.001      0.020
 C4   C2   C1B  S1 #1          3  2  2 15         1.002       0.000      0.020
 S2   C3   O1   C1 #5         15  3  7  2        -0.217       0.000      0.130
 S2   C3   C1   O1 #3         15  3  2  7         0.196       0.000      0.130
 O1   C3   C1   S2 #2          7  3  2 15        -0.224       0.000      0.130
 O2   C4   C2   S2B #12        7  3  2 15         0.223       0.000      0.130
 O2   C4   S2B  C2 #6          7  3 15  2        -0.216       0.000      0.130
 C2   C4   S2B  O2 #4          2  3 15  7         0.195       0.000      0.130
 C1   C2B  C4B  S1B #13        2  2  3 15        -1.003       0.000      0.020
 C1   C2B  S1B  C4B #11        2  2 15  3         1.177       0.001      0.020
 C4B  C2B  S1B  C1 #5          3  2 15  2        -1.054       0.000      0.020
 C2   C1B  S1B  C3B #14        2  2 15  3        -1.178       0.001      0.020
 C2   C1B  C3B  S1B #13        2  2  3 15         1.003       0.000      0.020
 S1B  C1B  C3B  C2 #6         15  2  3  2        -1.054       0.000      0.020
 S2   C4B  C2B  O2B #15       15  3  2  7        -0.194       0.000      0.130
 S2   C4B  O2B  C2B #9        15  3  7  2         0.216       0.000      0.130
 C2B  C4B  O2B  S2 #2          2  3  7 15        -0.223       0.000      0.130
 C1B  C3B  S2B  O1B #16        2  3 15  7        -0.197       0.000      0.130
 C1B  C3B  O1B  S2B #12        2  3  7 15         0.225       0.000      0.130
 S2B  C3B  O1B  C1B #10       15  3  7  2        -0.218       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0077


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C3 #7      S2       15   2   3  15     1     178.897     0.001   0.000   2.500   0.000
 S1   C1 #5      C3 #7      O1       15   2   3   7     1      -1.344     0.001   0.000   2.500   0.000
 S1   C1 #5      C2B #9     C4B      15   2   2   3     0    -178.723     0.006   0.000  12.000   0.000
 S1   C1 #5      C2B #9     S1B      15   2   2  15     0      -0.001     0.000   0.000  12.000   0.000
 S1   C2 #6      C4 #8      O2       15   2   3   7     1       1.343     0.001   0.000   2.500   0.000
 S1   C2 #6      C4 #8      S2B      15   2   3  15     1    -178.897     0.001   0.000   2.500   0.000
 S1   C2 #6      C1B #10    S1B      15   2   2  15     0       0.002     0.000   0.000  12.000   0.000
 S1   C2 #6      C1B #10    C3B      15   2   2   3     0     178.723     0.006   0.000  12.000   0.000
 S2   C3 #7      C1 #5      C2B      15   3   2   2     1       0.040     0.000   0.000   2.500   0.000
 S2   C4B #11    C2B #9     C1       15   3   2   2     1      -0.040     0.000   0.000   2.500   0.000
 S2   C4B #11    C2B #9     S1B      15   3   2  15     1    -178.896     0.001   0.000   2.500   0.000
 O1   C3 #7      S2 #2      C4B       7   3  15   3     0    -179.820     0.000   0.000   1.423   0.000
 O1   C3 #7      C1 #5      C2B       7   3   2   2     1     179.799     0.000   0.362   1.978   0.000
 O2   C4 #8      C2 #6      C1B       7   3   2   2     1    -179.800     0.000   0.362   1.978   0.000
 O2   C4 #8      S2B #12    C3B       7   3  15   3     0     179.821     0.000   0.000   1.423   0.000
 C1   S1 #1      C2 #6      C4        2  15   2   3     2    -165.575     0.088   0.000   1.423   0.000
 C1   S1 #1      C2 #6      C1B       2  15   2   2     0      15.766     0.105   0.000   1.423   0.000
 C1   C3 #7      S2 #2      C4B       2   3  15   3     2      -0.053     0.000   0.000   1.423   0.000
 C1   C2B #9     C4B #11    O2B       2   2   3   7     1    -179.801     0.000   0.362   1.978   0.000
 C1   C2B #9     S1B #13    C1B       2   2  15   2     0      15.769     0.105   0.000   1.423   0.000
 C2   S1 #1      C1 #5      C3        2  15   2   3     2     165.575     0.088   0.000   1.423   0.000
 C2   S1 #1      C1 #5      C2B       2  15   2   2     0     -15.766     0.105   0.000   1.423   0.000
 C2   C4 #8      S2B #12    C3B       2   3  15   3     2       0.053     0.000   0.000   1.423   0.000
 C2   C1B #10    S1B #13    C2B       2   2  15   2     0     -15.769     0.105   0.000   1.423   0.000
 C2   C1B #10    C3B #14    S2B       2   2   3  15     1       0.040     0.000   0.000   2.500   0.000
 C2   C1B #10    C3B #14    O1B       2   2   3   7     1     179.798     0.000   0.362   1.978   0.000
 C3   S2 #2      C4B #11    C2B       3  15   3   2     2       0.053     0.000   0.000   1.423   0.000
 C3   S2 #2      C4B #11    O2B       3  15   3   7     0     179.821     0.000   0.000   1.423   0.000
 C3   C1 #5      C2B #9     C4B       3   2   2   3     0       0.000     0.000   0.000  12.000   0.000
 C3   C1 #5      C2B #9     S1B       3   2   2  15     0     178.722     0.006   0.000  12.000   0.000
 C4   C2 #6      C1B #10    S1B       3   2   2  15     0    -178.722     0.006   0.000  12.000   0.000
 C4   C2 #6      C1B #10    C3B       3   2   2   3     0       0.000     0.000   0.000  12.000   0.000
 C4   S2B #12    C3B #14    C1B       3  15   3   2     2      -0.053     0.000   0.000   1.423   0.000
 C4   S2B #12    C3B #14    O1B       3  15   3   7     0    -179.819     0.000   0.000   1.423   0.000
 C2B  S1B #13    C1B #10    C3B       2  15   2   3     2     165.575     0.088   0.000   1.423   0.000
 C1B  C2 #6      C4 #8      S2B       2   2   3  15     1      -0.040     0.000   0.000   2.500   0.000
 C1B  S1B #13    C2B #9     C4B       2  15   2   3     2    -165.575     0.088   0.000   1.423   0.000
 S2B  C3B #14    C1B #10    S1B      15   3   2  15     1     178.896     0.001   0.000   2.500   0.000
 S1B  C2B #9     C4B #11    O2B      15   2   3   7     1       1.343     0.001   0.000   2.500   0.000
 S1B  C1B #10    C3B #14    O1B      15   2   3   7     1      -1.346     0.001   0.000   2.500   0.000

   TOTAL TORSION STRAIN ENERGY =     0.8067


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -17.904     9.172    26.845   -17.673   -27.076     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       4.289   -0.266    0.339   -0.605    3.270  4.369  0.268 
 O1 #3      S1 #1       3.058    1.549    2.916   -1.366    9.226  4.040  0.113 
 O2 #4      S1 #1       3.058    1.549    2.916   -1.366    9.226  4.040  0.113 
 C3 #7      C2 #6       4.046   -0.067    0.078   -0.145    4.887  4.095  0.067 
 C4 #8      C1 #5       4.046   -0.067    0.078   -0.145    4.887  4.095  0.067 
 C2B #9     O1 #3       3.500   -0.007    0.246   -0.253   -4.615  3.916  0.061 
 C2B #9     C2 #6       2.969    2.113    3.374   -1.261    1.099  4.193  0.068 
 C2B #9     C4 #8       4.436   -0.055    0.024   -0.079    5.950  4.095  0.067 
 C1B #10    O2 #4       3.500   -0.007    0.246   -0.253   -4.615  3.916  0.061 
 C1B #10    C1 #5       2.969    2.113    3.374   -1.261    1.099  4.193  0.068 
 C1B #10    C3 #7       4.436   -0.055    0.024   -0.079    5.950  4.095  0.067 
 C4B #11    S1 #1       4.021   -0.120    0.223   -0.343   -8.609  4.198  0.129 
 C4B #11    O1 #3       3.682   -0.064    0.090   -0.155  -26.495  3.776  0.066 
 C4B #11    C2 #6       4.436   -0.055    0.024   -0.079    5.950  4.095  0.067 
 C4B #11    C1B #10     4.046   -0.067    0.078   -0.145    4.887  4.095  0.067 
 S2B #12    S1 #1       4.289   -0.266    0.339   -0.605    3.270  4.369  0.268 
 S1B #13    S1 #1       3.460    1.895    4.333   -2.438    2.896  4.369  0.268 
 S1B #13    S2 #2       4.289   -0.266    0.339   -0.605    3.270  4.369  0.268 
 S1B #13    C3 #7       4.021   -0.120    0.223   -0.343   -8.609  4.198  0.129 
 S1B #13    C4 #8       4.021   -0.120    0.223   -0.343   -8.609  4.198  0.129 
 S1B #13    S2B #12     4.289   -0.266    0.339   -0.605    3.270  4.369  0.268 
 C3B #14    S1 #1       4.021   -0.120    0.223   -0.343   -8.609  4.198  0.129 
 C3B #14    O2 #4       3.682   -0.064    0.090   -0.155  -26.495  3.776  0.066 
 C3B #14    C1 #5       4.436   -0.055    0.024   -0.079    5.950  4.095  0.067 
 C3B #14    C2B #9      4.046   -0.067    0.078   -0.145    4.887  4.095  0.067 
 O2B #15    C1 #5       3.500   -0.007    0.246   -0.253   -4.615  3.916  0.061 
 O2B #15    C3 #7       3.682   -0.064    0.090   -0.155  -26.495  3.776  0.066 
 O2B #15    S1B #13     3.058    1.549    2.916   -1.366    9.226  4.040  0.113 
 O1B #16    C2 #6       3.500   -0.007    0.246   -0.253   -4.615  3.916  0.061 
 O1B #16    C4 #8       3.682   -0.064    0.090   -0.155  -26.495  3.776  0.066 
 O1B #16    S1B #13     3.058    1.549    2.916   -1.366    9.226  4.040  0.113 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOWZAS

 RING  1 HAS   4 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  4 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    C10 #10       3    C11 #11       1    C12 #12       3
 O1 #13        7    O2 #14        6    O3 #15        7    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     C10 #10     C=OR   C11 #11     CR     C12 #12     COO 
 O1 #13      O=CR   O2 #14      OC=O   O3 #15      O=CO   H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.280    C7 #7      0.000    C8 #8      0.061
 C9 #9      0.000    C10 #10    0.448    C11 #11    0.061    C12 #12    0.660
 O1 #13    -0.570    O2 #14    -0.430    O3 #15    -0.570    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 O1 #13     0.000    O2 #14     0.000    O3 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.93185
 
 Bond Stretching          4.93996
 Angle Bending           26.11961
 Out-of-Plane Bending     0.02777
 Stretch-Bend            -2.41129
 Bond Torsion
     Rotatable Bonds     -0.00428
     Ring Bonds           5.43791
     Total Torsion        5.43363
 Nonbonded
     vdW Repulsion       53.38888
     vdW Attraction     -32.59644
     Net vdW             20.79244
 Electrostatic          -12.97026
 
     RMS gradient =  9.75E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.551    1.508    0.043     0.528     4.258
 C1 #1      C6 #6          1    1     0      1.538    1.508    0.030     0.264     4.258
 C1 #1      C7 #7          1    1     0      1.578    1.508    0.070     1.321     4.258
 C1 #1      H1 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #2      C3 #3          1    1     0      1.542    1.508    0.034     0.332     4.258
 C2 #2      C11 #11        1    1     0      1.540    1.508    0.032     0.293     4.258
 C2 #2      H2 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      C4 #4          1    1     0      1.546    1.508    0.038     0.406     4.258
 C3 #3      C8 #8          1    1     0      1.539    1.508    0.031     0.274     4.258
 C3 #3      H3 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #4      C5 #5          1    1     0      1.548    1.508    0.040     0.446     4.258
 C4 #4      H4 #19         1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #4      H5 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #5      C6 #6          1    1     0      1.536    1.508    0.028     0.228     4.258
 C5 #5      C9 #9          1    1     0      1.532    1.508    0.024     0.167     4.258
 C5 #5      H6 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #6      O2 #14         1    6     0      1.435    1.418    0.017     0.101     5.047
 C6 #6      H7 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #7      C8 #8          1    1     0      1.538    1.508    0.030     0.256     4.258
 C7 #7      C9 #9          1    1     0      1.529    1.508    0.021     0.133     4.258
 C7 #7      H8 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #8      C10 #10        1    3     0      1.511    1.492    0.019     0.101     4.190
 C8 #8      H9 #24         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C9 #9      H10 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H11 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #10    C11 #11        3    1     0      1.506    1.492    0.014     0.060     4.190
 C10 #10    O1 #13         3    7     0      1.221    1.222   -0.001     0.002    12.950
 C11 #11    H12 #27        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    H13 #28        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C12 #12    O2 #14         3    6     0      1.356    1.355    0.001     0.001     5.801
 C12 #12    O3 #15         3    7     0      1.220    1.222   -0.002     0.004    12.950
 C12 #12    H14 #29        3    5     0      1.101    1.101    0.000     0.000     4.650

      TOTAL BOND STRAIN ENERGY =     4.9400


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     1    1    1    0     108.578    109.608     -1.030      0.020      0.851
 C2   C1 #1      C7     1    1    1    0     102.519    109.608     -7.089      0.984      0.851
 C2   C1 #1      H1     1    1    5    0     113.699    110.549      3.150      0.135      0.636
 C6   C1 #1      C7     1    1    1    0     104.901    109.608     -4.707      0.427      0.851
 C6   C1 #1      H1     1    1    5    0     113.382    110.549      2.833      0.110      0.636
 C7   C1 #1      H1     1    1    5    0     112.861    110.549      2.312      0.073      0.636
 C1   C2 #2      C3     1    1    1    0     100.659    109.608     -8.949      1.587      0.851
 C1   C2 #2      C11    1    1    1    0     110.571    109.608      0.963      0.017      0.851
 C1   C2 #2      H2     1    1    5    0     113.588    110.549      3.039      0.126      0.636
 C3   C2 #2      C11    1    1    1    0     103.752    109.608     -5.856      0.666      0.851
 C3   C2 #2      H2     1    1    5    0     114.793    110.549      4.244      0.244      0.636
 C11  C2 #2      H2     1    1    5    0     112.496    110.549      1.947      0.052      0.636
 C2   C3 #3      C4     1    1    1    0     112.783    109.608      3.175      0.184      0.851
 C2   C3 #3      C8     1    1    1    0      93.357    109.608    -16.251      5.486      0.851
 C2   C3 #3      H3     1    1    5    0     112.450    110.549      1.901      0.050      0.636
 C4   C3 #3      C8     1    1    1    0     112.339    109.608      2.731      0.137      0.851
 C4   C3 #3      H3     1    1    5    0     111.613    110.549      1.064      0.016      0.636
 C8   C3 #3      H3     1    1    5    0     113.147    110.549      2.598      0.092      0.636
 C3   C4 #4      C5     1    1    1    0     111.614    109.608      2.006      0.074      0.851
 C3   C4 #4      H4     1    1    5    0     109.258    110.549     -1.291      0.023      0.636
 C3   C4 #4      H5     1    1    5    0     109.398    110.549     -1.151      0.019      0.636
 C5   C4 #4      H4     1    1    5    0     109.435    110.549     -1.114      0.017      0.636
 C5   C4 #4      H5     1    1    5    0     109.500    110.549     -1.049      0.015      0.636
 H4   C4 #4      H5     5    1    5    0     107.546    108.836     -1.290      0.019      0.516
 C4   C5 #5      C6     1    1    1    0     108.783    109.608     -0.825      0.013      0.851
 C4   C5 #5      C9     1    1    1    0     109.034    109.608     -0.574      0.006      0.851
 C4   C5 #5      H6     1    1    5    0     112.111    110.549      1.562      0.034      0.636
 C6   C5 #5      C9     1    1    1    0     101.159    109.608     -8.449      1.410      0.851
 C6   C5 #5      H6     1    1    5    0     113.599    110.549      3.050      0.127      0.636
 C9   C5 #5      H6     1    1    5    0     111.554    110.549      1.005      0.014      0.636
 C1   C6 #6      C5     1    1    1    0     100.634    109.608     -8.974      1.596      0.851
 C1   C6 #6      O2     1    1    6    0     108.732    108.133      0.599      0.008      0.992
 C1   C6 #6      H7     1    1    5    0     111.545    110.549      0.996      0.014      0.636
 C5   C6 #6      O2     1    1    6    0     112.137    108.133      4.004      0.339      0.992
 C5   C6 #6      H7     1    1    5    0     113.493    110.549      2.944      0.118      0.636
 O2   C6 #6      H7     6    1    5    0     109.925    108.577      1.348      0.031      0.781
 C1   C7 #7      C8     1    1    1    0     102.267    109.608     -7.341      1.057      0.851
 C1   C7 #7      C9     1    1    1    0     105.010    109.608     -4.598      0.407      0.851
 C1   C7 #7      H8     1    1    5    0     113.434    110.549      2.885      0.114      0.636
 C8   C7 #7      C9     1    1    1    0     108.372    109.608     -1.236      0.029      0.851
 C8   C7 #7      H8     1    1    5    0     113.451    110.549      2.902      0.115      0.636
 C9   C7 #7      H8     1    1    5    0     113.393    110.549      2.844      0.111      0.636
 C3   C8 #8      C7     1    1    1    0     101.500    109.608     -8.108      1.296      0.851
 C3   C8 #8      C10    1    1    3    0     100.581    107.517     -6.936      0.859      0.777
 C3   C8 #8      H9     1    1    5    0     115.536    110.549      4.987      0.335      0.636
 C7   C8 #8      C10    1    1    3    0     106.682    107.517     -0.835      0.012      0.777
 C7   C8 #8      H9     1    1    5    0     116.932    110.549      6.383      0.543      0.636
 C10  C8 #8      H9     3    1    5    0     113.673    108.385      5.288      0.384      0.650
 C5   C9 #9      C7     1    1    1    0     101.030    109.608     -8.578      1.455      0.851
 C5   C9 #9      H10    1    1    5    0     112.783    110.549      2.234      0.068      0.636
 C5   C9 #9      H11    1    1    5    0     111.351    110.549      0.802      0.009      0.636
 C7   C9 #9      H10    1    1    5    0     112.997    110.549      2.448      0.082      0.636
 C7   C9 #9      H11    1    1    5    0     110.823    110.549      0.274      0.001      0.636
 H10  C9 #9      H11    5    1    5    0     107.831    108.836     -1.005      0.012      0.516
 C8   C10 #10    C11    1    3    1    0     109.217    118.016     -8.799      2.073      1.151
 C8   C10 #10    O1     1    3    7    0     125.419    124.410      1.009      0.021      0.938
 C11  C10 #10    O1     1    3    7    0     125.335    124.410      0.925      0.017      0.938
 C2   C11 #11    C10    1    1    3    0      98.733    107.517     -8.784      1.395      0.777
 C2   C11 #11    H12    1    1    5    0     111.737    110.549      1.188      0.020      0.636
 C2   C11 #11    H13    1    1    5    0     112.695    110.549      2.146      0.063      0.636
 C10  C11 #11    H12    3    1    5    0     109.593    108.385      1.208      0.021      0.650
 C10  C11 #11    H13    3    1    5    0     111.546    108.385      3.161      0.139      0.650
 H12  C11 #11    H13    5    1    5    0     111.830    108.836      2.994      0.099      0.516
 O2   C12 #12    O3     6    3    7    0     126.662    124.425      2.237      0.125      1.155
 O2   C12 #12    H14    6    3    5    0     108.946    108.253      0.693      0.009      0.819
 O3   C12 #12    H14    7    3    5    0     124.392    123.439      0.953      0.013      0.670
 C6   O2 #14     C12    1    6    3    0     115.100    108.055      7.045      0.955      0.923

     TOTAL ANGLE STRAIN ENERGY =    26.1196


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     1    1    1    0     108.578     -1.030      0.043     -0.023      0.206
 C6   C1 #1      C2     1    1    1    0     108.578     -1.030      0.030     -0.016      0.206
 C2   C1 #1      C7     1    1    1    0     102.519     -7.089      0.043     -0.159      0.206
 C7   C1 #1      C2     1    1    1    0     102.519     -7.089      0.070     -0.258      0.206
 C2   C1 #1      H1     1    1    5    0     113.699      3.150      0.043      0.078      0.227
 H1   C1 #1      C2     5    1    1    0     113.699      3.150      0.001      0.001      0.070
 C6   C1 #1      C7     1    1    1    0     104.901     -4.707      0.030     -0.074      0.206
 C7   C1 #1      C6     1    1    1    0     104.901     -4.707      0.070     -0.171      0.206
 C6   C1 #1      H1     1    1    5    0     113.382      2.833      0.030      0.049      0.227
 H1   C1 #1      C6     5    1    1    0     113.382      2.833      0.001      0.001      0.070
 C7   C1 #1      H1     1    1    5    0     112.861      2.312      0.070      0.093      0.227
 H1   C1 #1      C7     5    1    1    0     112.861      2.312      0.001      0.000      0.070
 C1   C2 #2      C3     1    1    1    0     100.659     -8.949      0.043     -0.201      0.206
 C3   C2 #2      C1     1    1    1    0     100.659     -8.949      0.034     -0.158      0.206
 C1   C2 #2      C11    1    1    1    0     110.571      0.963      0.043      0.022      0.206
 C11  C2 #2      C1     1    1    1    0     110.571      0.963      0.032      0.016      0.206
 C1   C2 #2      H2     1    1    5    0     113.588      3.039      0.043      0.075      0.227
 H2   C2 #2      C1     5    1    1    0     113.588      3.039      0.000      0.000      0.070
 C3   C2 #2      C11    1    1    1    0     103.752     -5.856      0.034     -0.103      0.206
 C11  C2 #2      C3     1    1    1    0     103.752     -5.856      0.032     -0.097      0.206
 C3   C2 #2      H2     1    1    5    0     114.793      4.244      0.034      0.082      0.227
 H2   C2 #2      C3     5    1    1    0     114.793      4.244      0.000      0.000      0.070
 C11  C2 #2      H2     1    1    5    0     112.496      1.947      0.032      0.035      0.227
 H2   C2 #2      C11    5    1    1    0     112.496      1.947      0.000      0.000      0.070
 C2   C3 #3      C4     1    1    1    0     112.783      3.175      0.034      0.056      0.206
 C4   C3 #3      C2     1    1    1    0     112.783      3.175      0.038      0.062      0.206
 C2   C3 #3      C8     1    1    1    0      93.357    -16.251      0.034     -0.286      0.206
 C8   C3 #3      C2     1    1    1    0      93.357    -16.251      0.031     -0.259      0.206
 C2   C3 #3      H3     1    1    5    0     112.450      1.901      0.034      0.037      0.227
 H3   C3 #3      C2     5    1    1    0     112.450      1.901      0.003      0.001      0.070
 C4   C3 #3      C8     1    1    1    0     112.339      2.731      0.038      0.053      0.206
 C8   C3 #3      C4     1    1    1    0     112.339      2.731      0.031      0.044      0.206
 C4   C3 #3      H3     1    1    5    0     111.613      1.064      0.038      0.023      0.227
 H3   C3 #3      C4     5    1    1    0     111.613      1.064      0.003      0.001      0.070
 C8   C3 #3      H3     1    1    5    0     113.147      2.598      0.031      0.046      0.227
 H3   C3 #3      C8     5    1    1    0     113.147      2.598      0.003      0.001      0.070
 C3   C4 #4      C5     1    1    1    0     111.614      2.006      0.038      0.039      0.206
 C5   C4 #4      C3     1    1    1    0     111.614      2.006      0.040      0.041      0.206
 C3   C4 #4      H4     1    1    5    0     109.258     -1.291      0.038     -0.028      0.227
 H4   C4 #4      C3     5    1    1    0     109.258     -1.291      0.003     -0.001      0.070
 C3   C4 #4      H5     1    1    5    0     109.398     -1.151      0.038     -0.025      0.227
 H5   C4 #4      C3     5    1    1    0     109.398     -1.151      0.003     -0.001      0.070
 C5   C4 #4      H4     1    1    5    0     109.435     -1.114      0.040     -0.025      0.227
 H4   C4 #4      C5     5    1    1    0     109.435     -1.114      0.003     -0.001      0.070
 C5   C4 #4      H5     1    1    5    0     109.500     -1.049      0.040     -0.024      0.227
 H5   C4 #4      C5     5    1    1    0     109.500     -1.049      0.003     -0.001      0.070
 H4   C4 #4      H5     5    1    5    0     107.546     -1.290      0.003     -0.001      0.115
 H5   C4 #4      H4     5    1    5    0     107.546     -1.290      0.003     -0.001      0.115
 C4   C5 #5      C6     1    1    1    0     108.783     -0.825      0.040     -0.017      0.206
 C6   C5 #5      C4     1    1    1    0     108.783     -0.825      0.028     -0.012      0.206
 C4   C5 #5      C9     1    1    1    0     109.034     -0.574      0.040     -0.012      0.206
 C9   C5 #5      C4     1    1    1    0     109.034     -0.574      0.024     -0.007      0.206
 C4   C5 #5      H6     1    1    5    0     112.111      1.562      0.040      0.035      0.227
 H6   C5 #5      C4     5    1    1    0     112.111      1.562      0.000      0.000      0.070
 C6   C5 #5      C9     1    1    1    0     101.159     -8.449      0.028     -0.123      0.206
 C9   C5 #5      C6     1    1    1    0     101.159     -8.449      0.024     -0.104      0.206
 C6   C5 #5      H6     1    1    5    0     113.599      3.050      0.028      0.049      0.227
 H6   C5 #5      C6     5    1    1    0     113.599      3.050      0.000      0.000      0.070
 C9   C5 #5      H6     1    1    5    0     111.554      1.005      0.024      0.014      0.227
 H6   C5 #5      C9     5    1    1    0     111.554      1.005      0.000      0.000      0.070
 C1   C6 #6      C5     1    1    1    0     100.634     -8.974      0.030     -0.140      0.206
 C5   C6 #6      C1     1    1    1    0     100.634     -8.974      0.028     -0.130      0.206
 C1   C6 #6      O2     1    1    6    0     108.732      0.599      0.030      0.008      0.173
 O2   C6 #6      C1     6    1    1    0     108.732      0.599      0.017      0.011      0.417
 C1   C6 #6      H7     1    1    5    0     111.545      0.996      0.030      0.017      0.227
 H7   C6 #6      C1     5    1    1    0     111.545      0.996      0.004      0.001      0.070
 C5   C6 #6      O2     1    1    6    0     112.137      4.004      0.028      0.049      0.173
 O2   C6 #6      C5     6    1    1    0     112.137      4.004      0.017      0.071      0.417
 C5   C6 #6      H7     1    1    5    0     113.493      2.944      0.028      0.047      0.227
 H7   C6 #6      C5     5    1    1    0     113.493      2.944      0.004      0.002      0.070
 O2   C6 #6      H7     6    1    5    0     109.925      1.348      0.017      0.025      0.436
 H7   C6 #6      O2     5    1    6    0     109.925      1.348      0.004      0.000      0.013
 C1   C7 #7      C8     1    1    1    0     102.267     -7.341      0.070     -0.267      0.206
 C8   C7 #7      C1     1    1    1    0     102.267     -7.341      0.030     -0.113      0.206
 C1   C7 #7      C9     1    1    1    0     105.010     -4.598      0.070     -0.167      0.206
 C9   C7 #7      C1     1    1    1    0     105.010     -4.598      0.021     -0.051      0.206
 C1   C7 #7      H8     1    1    5    0     113.434      2.885      0.070      0.116      0.227
 H8   C7 #7      C1     5    1    1    0     113.434      2.885      0.001      0.000      0.070
 C8   C7 #7      C9     1    1    1    0     108.372     -1.236      0.030     -0.019      0.206
 C9   C7 #7      C8     1    1    1    0     108.372     -1.236      0.021     -0.014      0.206
 C8   C7 #7      H8     1    1    5    0     113.451      2.902      0.030      0.049      0.227
 H8   C7 #7      C8     5    1    1    0     113.451      2.902      0.001      0.000      0.070
 C9   C7 #7      H8     1    1    5    0     113.393      2.844      0.021      0.034      0.227
 H8   C7 #7      C9     5    1    1    0     113.393      2.844      0.001      0.000      0.070
 C3   C8 #8      C7     1    1    1    0     101.500     -8.108      0.031     -0.129      0.206
 C7   C8 #8      C3     1    1    1    0     101.500     -8.108      0.030     -0.125      0.206
 C3   C8 #8      C10    1    1    3    0     100.581     -6.936      0.031     -0.113      0.211
 C10  C8 #8      C3     3    1    1    0     100.581     -6.936      0.019     -0.030      0.092
 C3   C8 #8      H9     1    1    5    0     115.536      4.987      0.031      0.088      0.227
 H9   C8 #8      C3     5    1    1    0     115.536      4.987     -0.002     -0.002      0.070
 C7   C8 #8      C10    1    1    3    0     106.682     -0.835      0.030     -0.013      0.211
 C10  C8 #8      C7     3    1    1    0     106.682     -0.835      0.019     -0.004      0.092
 C7   C8 #8      H9     1    1    5    0     116.932      6.383      0.030      0.108      0.227
 H9   C8 #8      C7     5    1    1    0     116.932      6.383     -0.002     -0.003      0.070
 C10  C8 #8      H9     3    1    5    0     113.673      5.288      0.019      0.039      0.157
 H9   C8 #8      C10    5    1    3    0     113.673      5.288     -0.002     -0.004      0.115
 C5   C9 #9      C7     1    1    1    0     101.030     -8.578      0.024     -0.106      0.206
 C7   C9 #9      C5     1    1    1    0     101.030     -8.578      0.021     -0.094      0.206
 C5   C9 #9      H10    1    1    5    0     112.783      2.234      0.024      0.030      0.227
 H10  C9 #9      C5     5    1    1    0     112.783      2.234      0.002      0.001      0.070
 C5   C9 #9      H11    1    1    5    0     111.351      0.802      0.024      0.011      0.227
 H11  C9 #9      C5     5    1    1    0     111.351      0.802      0.003      0.000      0.070
 C7   C9 #9      H10    1    1    5    0     112.997      2.448      0.021      0.030      0.227
 H10  C9 #9      C7     5    1    1    0     112.997      2.448      0.002      0.001      0.070
 C7   C9 #9      H11    1    1    5    0     110.823      0.274      0.021      0.003      0.227
 H11  C9 #9      C7     5    1    1    0     110.823      0.274      0.003      0.000      0.070
 H10  C9 #9      H11    5    1    5    0     107.831     -1.005      0.002     -0.001      0.115
 H11  C9 #9      H10    5    1    5    0     107.831     -1.005      0.003     -0.001      0.115
 C8   C10 #10    C11    1    3    1    0     109.217     -8.799      0.019     -0.148      0.358
 C11  C10 #10    C8     1    3    1    0     109.217     -8.799      0.014     -0.113      0.358
 C8   C10 #10    O1     1    3    7    0     125.419      1.009      0.019      0.007      0.154
 O1   C10 #10    C8     7    3    1    0     125.419      1.009     -0.001     -0.003      0.856
 C11  C10 #10    O1     1    3    7    0     125.335      0.925      0.014      0.005      0.154
 O1   C10 #10    C11    7    3    1    0     125.335      0.925     -0.001     -0.003      0.856
 C2   C11 #11    C10    1    1    3    0      98.733     -8.784      0.032     -0.149      0.211
 C10  C11 #11    C2     3    1    1    0      98.733     -8.784      0.014     -0.029      0.092
 C2   C11 #11    H12    1    1    5    0     111.737      1.188      0.032      0.022      0.227
 H12  C11 #11    C2     5    1    1    0     111.737      1.188      0.000      0.000      0.070
 C2   C11 #11    H13    1    1    5    0     112.695      2.146      0.032      0.039      0.227
 H13  C11 #11    C2     5    1    1    0     112.695      2.146     -0.001      0.000      0.070
 C10  C11 #11    H12    3    1    5    0     109.593      1.208      0.014      0.007      0.157
 H12  C11 #11    C10    5    1    3    0     109.593      1.208      0.000      0.000      0.115
 C10  C11 #11    H13    3    1    5    0     111.546      3.161      0.014      0.018      0.157
 H13  C11 #11    C10    5    1    3    0     111.546      3.161     -0.001     -0.001      0.115
 H12  C11 #11    H13    5    1    5    0     111.830      2.994      0.000      0.000      0.115
 H13  C11 #11    H12    5    1    5    0     111.830      2.994     -0.001     -0.001      0.115
 O2   C12 #12    O3     6    3    7    0     126.662      2.237      0.001      0.004      0.494
 O3   C12 #12    O2     7    3    6    0     126.662      2.237     -0.002     -0.007      0.578
 O2   C12 #12    H14    6    3    5    0     108.946      0.693      0.001      0.002      0.734
 H14  C12 #12    O2     5    3    6    0     108.946      0.693      0.000      0.000      0.174
 O3   C12 #12    H14    7    3    5    0     124.392      0.953     -0.002     -0.004      0.805
 H14  C12 #12    O3     5    3    7    0     124.392      0.953      0.000      0.000      0.032
 C6   O2 #14     C12    1    6    3    0     115.100      7.045      0.017     -0.046     -0.153
 C12  O2 #14     C6     3    6    1    0     115.100      7.045      0.001      0.006      0.252

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.4113


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C8   C10  C11  O1 #13         1  3  1  7         1.535       0.008      0.146
 C8   C10  O1   C11 #11        1  3  7  1        -1.778       0.010      0.146
 C11  C10  O1   C8 #8          1  3  7  1         1.777       0.010      0.146
 O2   C12  O3   H14 #29        6  3  7  5         0.000       0.000      0.119
 O2   C12  H14  O3 #15         6  3  5  7         0.000       0.000      0.119
 O3   C12  H14  O2 #14         7  3  5  6         0.000       0.000      0.119

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0278


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1   1   1   1     0     -57.916     0.569   0.103   0.681   0.332
 C1   C2 #2      C3 #3      C8        1   1   1   1     5      58.035    -0.281   0.144  -0.547   1.126
 C1   C2 #2      C3 #3      H3        1   1   1   5     0     174.798     0.001   0.639  -0.630   0.264
 C1   C2 #2      C11 #11    C10       1   1   1   3     0     -69.190    -0.083   0.066  -0.156   0.143
 C1   C2 #2      C11 #11    H12       1   1   1   5     0     175.566     0.001   0.639  -0.630   0.264
 C1   C2 #2      C11 #11    H13       1   1   1   5     0      48.649     0.198   0.639  -0.630   0.264
 C1   C6 #6      C5 #5      C4        1   1   1   1     0      65.088     0.639   0.103   0.681   0.332
 C1   C6 #6      C5 #5      C9        1   1   1   1     5     -49.634    -0.118   0.144  -0.547   1.126
 C1   C6 #6      C5 #5      H6        1   1   1   5     0    -169.291     0.004   0.639  -0.630   0.264
 C1   C6 #6      O2 #14     C12       1   1   6   3     0    -167.965     0.025  -0.547   0.000   0.320
 C1   C7 #7      C8 #8      C3        1   1   1   1     5      36.577     0.308   0.144  -0.547   1.126
 C1   C7 #7      C8 #8      C10       1   1   1   3     0     -68.291    -0.083   0.066  -0.156   0.143
 C1   C7 #7      C8 #8      H9        1   1   1   5     0     163.217     0.009   0.639  -0.630   0.264
 C1   C7 #7      C9 #9      C5        1   1   1   1     5     -30.124     0.556   0.144  -0.547   1.126
 C1   C7 #7      C9 #9      H10       1   1   1   5     0    -150.875     0.017   0.639  -0.630   0.264
 C1   C7 #7      C9 #9      H11       1   1   1   5     0      87.974    -0.180   0.639  -0.630   0.264
 C2   C1 #1      C6 #6      C5        1   1   1   1     0     -78.968     0.793   0.103   0.681   0.332
 C2   C1 #1      C6 #6      O2        1   1   1   6     0     163.094     0.221  -0.688   1.757   0.477
 C2   C1 #1      C6 #6      H7        1   1   1   5     0      41.710     0.335   0.639  -0.630   0.264
 C2   C1 #1      C7 #7      C8        1   1   1   1     5       0.238     1.270   0.144  -0.547   1.126
 C2   C1 #1      C7 #7      C9        1   1   1   1     0     113.333     0.927   0.103   0.681   0.332
 C2   C1 #1      C7 #7      H8        1   1   1   5     0    -122.317    -0.038   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      52.388     0.523   0.103   0.681   0.332
 C2   C3 #3      C4 #4      H4        1   1   1   5     0     173.555     0.002   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      H5        1   1   1   5     0     -68.956    -0.100   0.639  -0.630   0.264
 C2   C3 #3      C8 #8      C7        1   1   1   1     5     -58.439    -0.286   0.144  -0.547   1.126
 C2   C3 #3      C8 #8      C10       1   1   1   3     5      51.196    -0.245   0.200  -0.800   1.500
 C2   C3 #3      C8 #8      H9        1   1   1   5     0     174.011     0.001   0.639  -0.630   0.264
 C2   C11 #11    C10 #10    C8        1   1   3   1     5      -3.659     0.000   0.000   0.000   0.000
 C2   C11 #11    C10 #10    O1        1   1   3   7     0     174.459     0.010   0.825   0.139   0.325
 C3   C2 #2      C1 #1      C6        1   1   1   1     0      73.871     0.736   0.103   0.681   0.332
 C3   C2 #2      C1 #1      C7        1   1   1   1     5     -36.771     0.301   0.144  -0.547   1.126
 C3   C2 #2      C1 #1      H1        1   1   1   5     0    -158.916     0.012   0.639  -0.630   0.264
 C3   C2 #2      C11 #11    C10       1   1   1   3     5      37.982     0.321   0.200  -0.800   1.500
 C3   C2 #2      C11 #11    H12       1   1   1   5     0     -77.262    -0.159   0.639  -0.630   0.264
 C3   C2 #2      C11 #11    H13       1   1   1   5     0     155.822     0.015   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      C6        1   1   1   1     0     -55.077     0.544   0.103   0.681   0.332
 C3   C4 #4      C5 #5      C9        1   1   1   1     0      54.409     0.539   0.103   0.681   0.332
 C3   C4 #4      C5 #5      H6        1   1   1   5     0     178.439     0.000   0.639  -0.630   0.264
 C3   C8 #8      C7 #7      C9        1   1   1   1     0     -74.001     0.738   0.103   0.681   0.332
 C3   C8 #8      C7 #7      H8        1   1   1   5     0     159.121     0.012   0.639  -0.630   0.264
 C3   C8 #8      C10 #10    C11       1   1   3   1     5     -31.404     0.000   0.000   0.000   0.000
 C3   C8 #8      C10 #10    O1        1   1   3   7     0     150.480     0.246   0.825   0.139   0.325
 C4   C3 #3      C2 #2      C11       1   1   1   1     0    -172.382     0.025   0.103   0.681   0.332
 C4   C3 #3      C2 #2      H2        1   1   1   5     0      64.459    -0.052   0.639  -0.630   0.264
 C4   C3 #3      C8 #8      C7        1   1   1   1     0      57.887     0.568   0.103   0.681   0.332
 C4   C3 #3      C8 #8      C10       1   1   1   3     0     167.522     0.008   0.066  -0.156   0.143
 C4   C3 #3      C8 #8      H9        1   1   1   5     0     -69.663    -0.107   0.639  -0.630   0.264
 C4   C5 #5      C6 #6      O2        1   1   1   6     0    -179.499     0.000  -0.688   1.757   0.477
 C4   C5 #5      C6 #6      H7        1   1   1   5     0     -54.189     0.098   0.639  -0.630   0.264
 C4   C5 #5      C9 #9      C7        1   1   1   1     0     -64.731     0.635   0.103   0.681   0.332
 C4   C5 #5      C9 #9      H10       1   1   1   5     0      56.172     0.065   0.639  -0.630   0.264
 C4   C5 #5      C9 #9      H11       1   1   1   5     0     177.556     0.000   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      C8        1   1   1   1     0     -51.573     0.517   0.103   0.681   0.332
 C5   C4 #4      C3 #3      H3        1   1   1   5     0    -179.884     0.000   0.639  -0.630   0.264
 C5   C6 #6      C1 #1      C7        1   1   1   1     5      30.063     0.558   0.144  -0.547   1.126
 C5   C6 #6      C1 #1      H1        1   1   1   5     0     153.638     0.016   0.639  -0.630   0.264
 C5   C6 #6      O2 #14     C12       1   1   6   3     0      81.650    -0.221  -0.547   0.000   0.320
 C5   C9 #9      C7 #7      C8        1   1   1   1     0      78.590     0.789   0.103   0.681   0.332
 C5   C9 #9      C7 #7      H8        1   1   1   5     0    -154.499     0.016   0.639  -0.630   0.264
 C6   C1 #1      C2 #2      C11       1   1   1   1     0    -176.920     0.004   0.103   0.681   0.332
 C6   C1 #1      C2 #2      H2        1   1   1   5     0     -49.345     0.185   0.639  -0.630   0.264
 C6   C1 #1      C7 #7      C8        1   1   1   1     0    -113.140     0.929   0.103   0.681   0.332
 C6   C1 #1      C7 #7      C9        1   1   1   1     5      -0.045     1.270   0.144  -0.547   1.126
 C6   C1 #1      C7 #7      H8        1   1   1   5     0     124.305    -0.030   0.639  -0.630   0.264
 C6   C5 #5      C4 #4      H4        1   1   1   5     0    -176.142     0.001   0.639  -0.630   0.264
 C6   C5 #5      C4 #4      H5        1   1   1   5     0      66.207    -0.072   0.639  -0.630   0.264
 C6   C5 #5      C9 #9      C7        1   1   1   1     5      49.803    -0.122   0.144  -0.547   1.126
 C6   C5 #5      C9 #9      H10       1   1   1   5     0     170.706     0.003   0.639  -0.630   0.264
 C6   C5 #5      C9 #9      H11       1   1   1   5     0     -67.910    -0.090   0.639  -0.630   0.264
 C6   O2 #14     C12 #12    O3        1   6   3   7     0       0.110    -0.253   0.682   7.184  -0.935
 C6   O2 #14     C12 #12    H14       1   6   3   5     0    -179.892     0.000   0.526   5.631   0.691
 C7   C1 #1      C2 #2      C11       1   1   1   1     0      72.438     0.720   0.103   0.681   0.332
 C7   C1 #1      C2 #2      H2        1   1   1   5     0    -159.986     0.012   0.639  -0.630   0.264
 C7   C1 #1      C6 #6      O2        1   1   1   6     0     -87.876     1.610  -0.688   1.757   0.477
 C7   C1 #1      C6 #6      H7        1   1   1   5     0     150.740     0.017   0.639  -0.630   0.264
 C7   C8 #8      C3 #3      H3        1   1   1   5     0    -174.613     0.001   0.639  -0.630   0.264
 C7   C8 #8      C10 #10    C11       1   1   3   1     0      74.125     0.301   0.103   0.177   0.545
 C7   C8 #8      C10 #10    O1        1   1   3   7     0    -103.992     0.715   0.825   0.139   0.325
 C7   C9 #9      C5 #5      H6        1   1   1   5     0     170.911     0.003   0.639  -0.630   0.264
 C8   C3 #3      C2 #2      C11       1   1   1   1     5     -56.431    -0.258   0.144  -0.547   1.126
 C8   C3 #3      C2 #2      H2        1   1   1   5     0    -179.590     0.000   0.639  -0.630   0.264
 C8   C3 #3      C4 #4      H4        1   1   1   5     0      69.594    -0.106   0.639  -0.630   0.264
 C8   C3 #3      C4 #4      H5        1   1   1   5     0    -172.917     0.002   0.639  -0.630   0.264
 C8   C7 #7      C1 #1      H1        1   1   1   5     0     122.952    -0.035   0.639  -0.630   0.264
 C8   C7 #7      C9 #9      H10       1   1   1   5     0     -42.161     0.326   0.639  -0.630   0.264
 C8   C7 #7      C9 #9      H11       1   1   1   5     0    -163.312     0.009   0.639  -0.630   0.264
 C8   C10 #10    C11 #11    H12       1   3   1   5     0     113.238     0.564  -0.073   0.085   0.531
 C8   C10 #10    C11 #11    H13       1   3   1   5     0    -122.366     0.573  -0.073   0.085   0.531
 C9   C5 #5      C4 #4      H4        1   1   1   5     0     -66.655    -0.077   0.639  -0.630   0.264
 C9   C5 #5      C4 #4      H5        1   1   1   5     0     175.694     0.001   0.639  -0.630   0.264
 C9   C5 #5      C6 #6      O2        1   1   1   6     0      65.779     0.987  -0.688   1.757   0.477
 C9   C5 #5      C6 #6      H7        1   1   1   5     0    -168.911     0.004   0.639  -0.630   0.264
 C9   C7 #7      C1 #1      H1        1   1   1   5     0    -123.953    -0.031   0.639  -0.630   0.264
 C9   C7 #7      C8 #8      C10       1   1   1   3     0    -178.870     0.000   0.066  -0.156   0.143
 C9   C7 #7      C8 #8      H9        1   1   1   5     0      52.639     0.125   0.639  -0.630   0.264
 C10  C8 #8      C3 #3      H3        3   1   1   5     0     -64.978    -0.135  -0.256   0.058   0.000
 C10  C8 #8      C7 #7      H8        3   1   1   5     0      54.253    -0.165  -0.256   0.058   0.000
 C10  C11 #11    C2 #2      H2        3   1   1   5     0     162.638    -0.001  -0.256   0.058   0.000
 C11  C2 #2      C1 #1      H1        1   1   1   5     0     -49.707     0.178   0.639  -0.630   0.264
 C11  C2 #2      C3 #3      H3        1   1   1   5     0      60.332     0.002   0.639  -0.630   0.264
 C11  C10 #10    C8 #8      H9        1   3   1   5     0    -155.510     0.201  -0.073   0.085   0.531
 C12  O2 #14     C6 #6      H7        3   6   1   5     0     -45.595     0.445   0.572   0.000  -0.304
 O1   C10 #10    C8 #8      H9        7   3   1   5     0      26.374     0.530   0.659  -1.407   0.308
 O1   C10 #10    C11 #11    H12       7   3   1   5     0     -68.644    -0.755   0.659  -1.407   0.308
 O1   C10 #10    C11 #11    H13       7   3   1   5     0      55.752    -0.443   0.659  -1.407   0.308
 O2   C6 #6      C1 #1      H1        6   1   1   5     0      35.699    -0.129  -0.654   1.072   0.279
 O2   C6 #6      C5 #5      H6        6   1   1   5     0     -53.878     0.187  -0.654   1.072   0.279
 H1   C1 #1      C2 #2      H2        5   1   1   5     0      77.868    -1.089   0.284  -1.386   0.314
 H1   C1 #1      C6 #6      H7        5   1   1   5     0     -85.685    -1.104   0.284  -1.386   0.314
 H1   C1 #1      C7 #7      H8        5   1   1   5     0       0.396     0.598   0.284  -1.386   0.314
 H2   C2 #2      C3 #3      H3        5   1   1   5     0     -62.827    -0.888   0.284  -1.386   0.314
 H2   C2 #2      C11 #11    H12       5   1   1   5     0      47.393    -0.480   0.284  -1.386   0.314
 H2   C2 #2      C11 #11    H13       5   1   1   5     0     -79.523    -1.097   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H4        5   1   1   5     0     -58.717    -0.796   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H5        5   1   1   5     0      58.772    -0.798   0.284  -1.386   0.314
 H3   C3 #3      C8 #8      H9        5   1   1   5     0      57.837    -0.775   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H6        5   1   1   5     0      57.375    -0.763   0.284  -1.386   0.314
 H5   C4 #4      C5 #5      H6        5   1   1   5     0     -60.276    -0.833   0.284  -1.386   0.314
 H6   C5 #5      C6 #6      H7        5   1   1   5     0      71.432    -1.031   0.284  -1.386   0.314
 H6   C5 #5      C9 #9      H10       5   1   1   5     0     -68.187    -0.986   0.284  -1.386   0.314
 H6   C5 #5      C9 #9      H11       5   1   1   5     0      53.198    -0.652   0.284  -1.386   0.314
 H8   C7 #7      C8 #8      H9        5   1   1   5     0     -74.239    -1.062   0.284  -1.386   0.314
 H8   C7 #7      C9 #9      H10       5   1   1   5     0      84.749    -1.105   0.284  -1.386   0.314
 H8   C7 #7      C9 #9      H11       5   1   1   5     0     -36.402    -0.126   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.4336


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     7.818    20.792    53.389   -32.596   -12.970    -0.004

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.818    1.876    3.055   -1.179    0.000  3.938  0.068 
 C5 #5      C2 #2       2.993    0.885    1.687   -0.803    0.000  3.938  0.068 
 C6 #6      C3 #3       2.934    1.150    2.061   -0.911    0.000  3.938  0.068 
 C7 #7      C4 #4       2.818    1.871    3.049   -1.177    0.000  3.938  0.068 
 C8 #8      C5 #5       2.974    0.962    1.798   -0.835    0.000  3.938  0.068 
 C8 #8      C6 #6       3.394    0.066    0.423   -0.357    1.235  3.938  0.068 
 C9 #9      C2 #2       3.404    0.058    0.408   -0.350    0.000  3.938  0.068 
 C9 #9      C3 #3       2.930    1.169    2.087   -0.918    0.000  3.938  0.068 
 C10 #10    C1 #1       2.854    1.736    2.865   -1.129    0.000  3.961  0.068 
 C10 #10    C4 #4       3.765   -0.060    0.129   -0.189    0.000  3.961  0.068 
 C10 #10    C5 #5       4.231   -0.059    0.029   -0.088    0.000  3.961  0.068 
 C10 #10    C6 #6       4.211   -0.060    0.031   -0.091    9.775  3.961  0.068 
 C10 #10    C9 #9       3.797   -0.063    0.116   -0.179    0.000  3.961  0.068 
 C11 #11    C4 #4       3.844   -0.067    0.092   -0.159    0.000  3.938  0.068 
 C11 #11    C5 #5       4.336   -0.053    0.019   -0.072    0.000  3.938  0.068 
 C11 #11    C6 #6       3.882   -0.068    0.081   -0.149    1.082  3.938  0.068 
 C11 #11    C7 #7       3.007    0.829    1.608   -0.779    0.000  3.938  0.068 
 C11 #11    C9 #9       4.345   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C12 #12    C1 #1       3.661   -0.044    0.182   -0.227    0.000  3.961  0.068 
 C12 #12    C4 #4       4.457   -0.048    0.015   -0.062    0.000  3.961  0.068 
 C12 #12    C5 #5       3.119    0.523    1.162   -0.639    0.000  3.961  0.068 
 C12 #12    C7 #7       4.382   -0.052    0.018   -0.070    0.000  3.961  0.068 
 C12 #12    C9 #9       3.780   -0.061    0.122   -0.184    0.000  3.961  0.068 
 O1 #13     C1 #1       3.933   -0.061    0.036   -0.097    0.000  3.747  0.067 
 O1 #13     C2 #2       3.508   -0.052    0.152   -0.204    0.000  3.747  0.067 
 O1 #13     C3 #3       3.486   -0.048    0.165   -0.213    0.000  3.747  0.067 
 O1 #13     C7 #7       3.308    0.012    0.312   -0.300    0.000  3.747  0.067 
 O2 #14     C2 #2       3.748   -0.068    0.073   -0.141    0.000  3.771  0.068 
 O2 #14     C3 #3       4.276   -0.046    0.013   -0.059    0.000  3.771  0.068 
 O2 #14     C4 #4       3.800   -0.068    0.062   -0.129    0.000  3.771  0.068 
 O2 #14     C7 #7       3.131    0.195    0.650   -0.455    0.000  3.771  0.068 
 O2 #14     C9 #9       2.832    1.040    1.908   -0.868    0.000  3.771  0.068 
 O3 #15     C1 #1       4.207   -0.047    0.015   -0.062    0.000  3.747  0.067 
 O3 #15     C5 #5       3.230    0.064    0.414   -0.350    0.000  3.747  0.067 
 O3 #15     C6 #6       2.713    1.609    2.683   -1.075  -14.389  3.747  0.067 
 O3 #15     C9 #9       4.276   -0.044    0.012   -0.056    0.000  3.747  0.067 
 H1 #16     C3 #3       3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H1 #16     C5 #5       3.331   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H1 #16     C8 #8       3.217   -0.003    0.113   -0.117    0.000  3.599  0.028 
 H1 #16     C9 #9       3.259   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H1 #16     C10 #10     3.249   -0.003    0.110   -0.114    0.000  3.633  0.027 
 H1 #16     C11 #11     2.761    0.320    0.632   -0.312    0.000  3.599  0.028 
 H1 #16     C12 #12     3.835   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H1 #16     O2 #14      2.561    0.380    0.764   -0.383    0.000  3.325  0.035 
 H2 #17     C4 #4       2.924    0.126    0.342   -0.216    0.000  3.599  0.028 
 H2 #17     C5 #5       3.414   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H2 #17     C6 #6       2.715    0.405    0.753   -0.348    0.000  3.599  0.028 
 H2 #17     C7 #7       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H2 #17     C8 #8       3.281   -0.013    0.089   -0.103    0.000  3.599  0.028 
 H2 #17     C10 #10     3.300   -0.011    0.091   -0.103    0.000  3.633  0.027 
 H2 #17     H1 #16      2.736   -0.013    0.060   -0.074    0.000  2.970  0.022 
 H3 #18     C1 #1       3.388   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H3 #18     C5 #5       3.520   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H3 #18     C7 #7       3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H3 #18     C10 #10     2.647    0.617    1.043   -0.426    0.000  3.633  0.027 
 H3 #18     C11 #11     2.679    0.482    0.862   -0.379    0.000  3.599  0.028 
 H3 #18     H2 #17      2.635    0.001    0.095   -0.094    0.000  2.970  0.022 
 H4 #19     C1 #1       3.748   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H4 #19     C2 #2       3.506   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H4 #19     C6 #6       3.461   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H4 #19     C7 #7       3.356   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H4 #19     C8 #8       2.878    0.168    0.408   -0.240    0.000  3.599  0.028 
 H4 #19     C9 #9       2.792    0.272    0.563   -0.291    0.000  3.599  0.028 
 H4 #19     H3 #18      2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H5 #20     C1 #1       3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H5 #20     C2 #2       2.884    0.162    0.398   -0.236    0.000  3.599  0.028 
 H5 #20     C6 #6       2.787    0.279    0.574   -0.294    0.000  3.599  0.028 
 H5 #20     C7 #7       3.748   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H5 #20     C8 #8       3.499   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H5 #20     C9 #9       3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5 #20     H2 #17      2.817   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H5 #20     H3 #18      2.523    0.034    0.159   -0.124    0.000  2.970  0.022 
 H6 #21     C1 #1       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H6 #21     C3 #3       3.521   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H6 #21     C7 #7       3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H6 #21     C12 #12     2.923    0.148    0.374   -0.225    0.000  3.633  0.027 
 H6 #21     O2 #14      2.743    0.117    0.363   -0.247    0.000  3.325  0.035 
 H6 #21     O3 #15      2.787    0.057    0.266   -0.209    0.000  3.280  0.036 
 H6 #21     H4 #19      2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H6 #21     H5 #20      2.542    0.027    0.146   -0.119    0.000  2.970  0.022 
 H7 #22     C2 #2       2.626    0.619    1.051   -0.432    0.000  3.599  0.028 
 H7 #22     C3 #3       3.213   -0.002    0.115   -0.118    0.000  3.599  0.028 
 H7 #22     C4 #4       2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H7 #22     C7 #7       3.405   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H7 #22     C9 #9       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H7 #22     C12 #12     2.546    0.958    1.503   -0.545    0.000  3.633  0.027 
 H7 #22     O3 #15      2.511    0.426    0.834   -0.408    0.000  3.280  0.036 
 H7 #22     H1 #16      2.745   -0.014    0.058   -0.072    0.000  2.970  0.022 
 H7 #22     H2 #17      2.367    0.136    0.324   -0.188    0.000  2.970  0.022 
 H7 #22     H5 #20      2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 H7 #22     H6 #21      2.681   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H8 #23     C2 #2       3.232   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H8 #23     C3 #3       3.362   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H8 #23     C5 #5       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H8 #23     C6 #6       3.271   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H8 #23     C10 #10     2.683    0.522    0.913   -0.391    0.000  3.633  0.027 
 H8 #23     C11 #11     3.405   -0.024    0.056   -0.081    0.000  3.599  0.028 
 H8 #23     O1 #13      3.201   -0.035    0.049   -0.085    0.000  3.280  0.036 
 H8 #23     O2 #14      3.567   -0.030    0.014   -0.044    0.000  3.325  0.035 
 H8 #23     H1 #16      2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H9 #24     C1 #1       3.435   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H9 #24     C2 #2       3.280   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H9 #24     C4 #4       2.963    0.097    0.296   -0.199    0.000  3.599  0.028 
 H9 #24     C5 #5       3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H9 #24     C9 #9       2.767    0.310    0.619   -0.308    0.000  3.599  0.028 
 H9 #24     C11 #11     3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H9 #24     O1 #13      2.695    0.131    0.390   -0.259    0.000  3.280  0.036 
 H9 #24     H3 #18      2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H9 #24     H4 #19      2.863   -0.020    0.034   -0.055    0.000  2.970  0.022 
 H9 #24     H8 #23      2.740   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H10 #25    C1 #1       3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H10 #25    C3 #3       3.226   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H10 #25    C4 #4       2.751    0.337    0.657   -0.320    0.000  3.599  0.028 
 H10 #25    C6 #6       3.372   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H10 #25    C8 #8       2.632    0.601    1.026   -0.425    0.000  3.599  0.028 
 H10 #25    H4 #19      2.593    0.011    0.116   -0.105    0.000  2.970  0.022 
 H10 #25    H6 #21      2.617    0.005    0.103   -0.098    0.000  2.970  0.022 
 H10 #25    H8 #23      2.749   -0.014    0.057   -0.071    0.000  2.970  0.022 
 H10 #25    H9 #24      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H11 #26    C1 #1       2.946    0.109    0.315   -0.206    0.000  3.599  0.028 
 H11 #26    C4 #4       3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H11 #26    C6 #6       2.668    0.507    0.896   -0.389    0.000  3.599  0.028 
 H11 #26    C8 #8       3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H11 #26    C12 #12     3.386   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H11 #26    O2 #14      2.529    0.454    0.869   -0.415    0.000  3.325  0.035 
 H11 #26    H6 #21      2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H11 #26    H8 #23      2.437    0.080    0.236   -0.156    0.000  2.970  0.022 
 H12 #27    C1 #1       3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H12 #27    C3 #3       2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 H12 #27    C8 #8       3.142    0.014    0.150   -0.136    0.000  3.599  0.028 
 H12 #27    O1 #13      2.820    0.038    0.231   -0.193    0.000  3.280  0.036 
 H12 #27    H2 #17      2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H12 #27    H3 #18      2.637    0.001    0.095   -0.094    0.000  2.970  0.022 
 H13 #28    C1 #1       2.734    0.369    0.703   -0.334    0.000  3.599  0.028 
 H13 #28    C3 #3       3.381   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H13 #28    C7 #7       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H13 #28    C8 #8       3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H13 #28    O1 #13      2.777    0.063    0.277   -0.213    0.000  3.280  0.036 
 H13 #28    H1 #16      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H13 #28    H2 #17      2.707   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H14 #29    C6 #6       3.298   -0.015    0.084   -0.099    1.250  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOYMAH

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        55    N2 #2        55    C4 #3        57    C5 #4        37
 C6 #5        37    C7 #6        37    C8 #7        37    C9 #8        37
 C10 #9       37    H6 #10        5    H7 #11        5    H8 #12        5
 H9 #13        5    H10 #14       5    H11 #15      36    H21 #16      36
 H12 #17      36    H22 #18      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NCN+   N2 #2       NCN+   C4 #3       CNN+   C5 #4       CB  
 C6 #5       CB     C7 #6       CB     C8 #7       CB     C9 #8       CB  
 C10 #9      CB     H6 #10      HC     H7 #11      HC     H8 #12      HC  
 H9 #13      HC     H10 #14     HC     H11 #15     HNN+   H21 #16     HNN+
 H12 #17     HNN+   H22 #18     HNN+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.754    N2 #2     -0.754    C4 #3      0.731    C5 #4     -0.022
 C6 #5     -0.150    C7 #6     -0.150    C8 #7     -0.150    C9 #8     -0.150
 C10 #9    -0.150    H6 #10     0.150    H7 #11     0.150    H8 #12     0.150
 H9 #13     0.150    H10 #14    0.150    H11 #15    0.450    H21 #16    0.450
 H12 #17    0.450    H22 #18    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.500    N2 #2      0.500    C4 #3      0.000    C5 #4      0.000
 C6 #5      0.000    C7 #6      0.000    C8 #7      0.000    C9 #8      0.000
 C10 #9     0.000    H6 #10     0.000    H7 #11     0.000    H8 #12     0.000
 H9 #13     0.000    H10 #14    0.000    H11 #15    0.000    H21 #16    0.000
 H12 #17    0.000    H22 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.87726
 
 Bond Stretching          1.66042
 Angle Bending            1.15578
 Out-of-Plane Bending     0.00806
 Stretch-Bend            -0.21034
 Bond Torsion
     Rotatable Bonds      6.64103
     Ring Bonds           0.01689
     Total Torsion        6.65792
 Nonbonded
     vdW Repulsion       28.74587
     vdW Attraction     -13.82765
     Net vdW             14.91822
 Electrostatic          -29.06732
 
     RMS gradient =  6.81E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C4 #3         55   57     0      1.315    1.319   -0.004     0.008     7.227
 N1 #1      H11 #15       55   36     0      1.010    1.014   -0.004     0.006     6.744
 N1 #1      H21 #16       55   36     0      1.016    1.014    0.002     0.001     6.744
 N2 #2      C4 #3         55   57     0      1.315    1.319   -0.004     0.008     7.227
 N2 #2      H12 #17       55   36     0      1.010    1.014   -0.004     0.006     6.744
 N2 #2      H22 #18       55   36     0      1.016    1.014    0.002     0.001     6.744
 C4 #3      C5 #4         57   37     1      1.468    1.440    0.028     0.270     5.092
 C5 #4      C6 #5         37   37     0      1.404    1.374    0.030     0.335     5.573
 C5 #4      C10 #9        37   37     0      1.404    1.374    0.030     0.335     5.573
 C6 #5      C7 #6         37   37     0      1.396    1.374    0.022     0.184     5.573
 C6 #5      H6 #10        37    5     0      1.089    1.084    0.005     0.008     5.306
 C7 #6      C8 #7         37   37     0      1.393    1.374    0.019     0.140     5.573
 C7 #6      H7 #11        37    5     0      1.089    1.084    0.005     0.009     5.306
 C8 #7      C9 #8         37   37     0      1.393    1.374    0.019     0.140     5.573
 C8 #7      H8 #12        37    5     0      1.089    1.084    0.005     0.009     5.306
 C9 #8      C10 #9        37   37     0      1.396    1.374    0.022     0.184     5.573
 C9 #8      H9 #13        37    5     0      1.089    1.084    0.005     0.009     5.306
 C10 #9     H10 #14       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     1.6604


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   N1 #1      H11   57   55   36    0     122.765    119.499      3.266      0.151      0.663
 C4   N1 #1      H21   57   55   36    0     119.649    119.499      0.150      0.000      0.663
 H11  N1 #1      H21   36   55   36    0     117.558    117.729     -0.171      0.000      0.355
 C4   N2 #2      H12   57   55   36    0     122.764    119.499      3.265      0.151      0.663
 C4   N2 #2      H22   57   55   36    0     119.659    119.499      0.160      0.000      0.663
 H12  N2 #2      H22   36   55   36    0     117.558    117.729     -0.171      0.000      0.355
 N1   C4 #3      N2    55   57   55    0     121.478    126.476     -4.998      0.484      0.855
 N1   C4 #3      C5    55   57   37    1     119.261    121.379     -2.118      0.096      0.967
 N2   C4 #3      C5    55   57   37    1     119.260    121.379     -2.119      0.097      0.967
 C4   C5 #4      C6    57   37   37    1     120.554    120.932     -0.378      0.003      0.881
 C4   C5 #4      C10   57   37   37    1     120.551    120.932     -0.381      0.003      0.881
 C6   C5 #4      C10   37   37   37    0     118.895    119.977     -1.082      0.017      0.669
 C5   C6 #5      C7    37   37   37    0     120.470    119.977      0.493      0.004      0.669
 C5   C6 #5      H6    37   37    5    0     121.014    120.571      0.443      0.002      0.563
 C7   C6 #5      H6    37   37    5    0     118.507    120.571     -2.064      0.053      0.563
 C6   C7 #6      C8    37   37   37    0     120.043    119.977      0.066      0.000      0.669
 C6   C7 #6      H7    37   37    5    0     120.310    120.571     -0.261      0.001      0.563
 C8   C7 #6      H7    37   37    5    0     119.646    120.571     -0.925      0.011      0.563
 C7   C8 #7      C9    37   37   37    0     120.079    119.977      0.102      0.000      0.669
 C7   C8 #7      H8    37   37    5    0     119.960    120.571     -0.611      0.005      0.563
 C9   C8 #7      H8    37   37    5    0     119.961    120.571     -0.610      0.005      0.563
 C8   C9 #8      C10   37   37   37    0     120.044    119.977      0.067      0.000      0.669
 C8   C9 #8      H9    37   37    5    0     119.644    120.571     -0.927      0.011      0.563
 C10  C9 #8      H9    37   37    5    0     120.312    120.571     -0.259      0.001      0.563
 C5   C10 #9     C9    37   37   37    0     120.469    119.977      0.492      0.004      0.669
 C5   C10 #9     H10   37   37    5    0     121.017    120.571      0.446      0.002      0.563
 C9   C10 #9     H10   37   37    5    0     118.504    120.571     -2.067      0.053      0.563

     TOTAL ANGLE STRAIN ENERGY =     1.1558


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   N1 #1      H11   57   55   36    0     122.765      3.266     -0.004     -0.003      0.080
 H11  N1 #1      C4    36   55   57    0     122.765      3.266     -0.004     -0.003      0.093
 C4   N1 #1      H21   57   55   36    0     119.649      0.150     -0.004      0.000      0.080
 H21  N1 #1      C4    36   55   57    0     119.649      0.150      0.002      0.000      0.093
 H11  N1 #1      H21   36   55   36    0     117.558     -0.171     -0.004      0.000      0.106
 H21  N1 #1      H11   36   55   36    0     117.558     -0.171      0.002      0.000      0.106
 C4   N2 #2      H12   57   55   36    0     122.764      3.265     -0.004     -0.003      0.080
 H12  N2 #2      C4    36   55   57    0     122.764      3.265     -0.004     -0.003      0.093
 C4   N2 #2      H22   57   55   36    0     119.659      0.160     -0.004      0.000      0.080
 H22  N2 #2      C4    36   55   57    0     119.659      0.160      0.002      0.000      0.093
 H12  N2 #2      H22   36   55   36    0     117.558     -0.171     -0.004      0.000      0.106
 H22  N2 #2      H12   36   55   36    0     117.558     -0.171      0.002      0.000      0.106
 N1   C4 #3      N2    55   57   55    0     121.478     -4.998     -0.004      0.006      0.125
 N2   C4 #3      N1    55   57   55    0     121.478     -4.998     -0.004      0.006      0.125
 N1   C4 #3      C5    55   57   37    1     119.261     -2.118     -0.004      0.006      0.300
 C5   C4 #3      N1    37   57   55    1     119.261     -2.118      0.028     -0.045      0.300
 N2   C4 #3      C5    55   57   37    1     119.260     -2.119     -0.004      0.006      0.300
 C5   C4 #3      N2    37   57   55    1     119.260     -2.119      0.028     -0.045      0.300
 C4   C5 #4      C6    57   37   37    2     120.554     -0.378      0.028     -0.008      0.300
 C6   C5 #4      C4    37   37   57    2     120.554     -0.378      0.030     -0.008      0.300
 C4   C5 #4      C10   57   37   37    2     120.551     -0.381      0.028     -0.008      0.300
 C10  C5 #4      C4    37   37   57    2     120.551     -0.381      0.030     -0.009      0.300
 C6   C5 #4      C10   37   37   37    0     118.895     -1.082      0.030      0.033     -0.411
 C10  C5 #4      C6    37   37   37    0     118.895     -1.082      0.030      0.033     -0.411
 C5   C6 #5      C7    37   37   37    0     120.470      0.493      0.030     -0.015     -0.411
 C7   C6 #5      C5    37   37   37    0     120.470      0.493      0.022     -0.011     -0.411
 C5   C6 #5      H6    37   37    5    0     121.014      0.443      0.030      0.008      0.250
 H6   C6 #5      C5     5   37   37    0     121.014      0.443      0.005      0.001      0.279
 C7   C6 #5      H6    37   37    5    0     118.507     -2.064      0.022     -0.028      0.250
 H6   C6 #5      C7     5   37   37    0     118.507     -2.064      0.005     -0.007      0.279
 C6   C7 #6      C8    37   37   37    0     120.043      0.066      0.022     -0.001     -0.411
 C8   C7 #6      C6    37   37   37    0     120.043      0.066      0.019     -0.001     -0.411
 C6   C7 #6      H7    37   37    5    0     120.310     -0.261      0.022     -0.004      0.250
 H7   C7 #6      C6     5   37   37    0     120.310     -0.261      0.005     -0.001      0.279
 C8   C7 #6      H7    37   37    5    0     119.646     -0.925      0.019     -0.011      0.250
 H7   C7 #6      C8     5   37   37    0     119.646     -0.925      0.005     -0.003      0.279
 C7   C8 #7      C9    37   37   37    0     120.079      0.102      0.019     -0.002     -0.411
 C9   C8 #7      C7    37   37   37    0     120.079      0.102      0.019     -0.002     -0.411
 C7   C8 #7      H8    37   37    5    0     119.960     -0.611      0.019     -0.007      0.250
 H8   C8 #7      C7     5   37   37    0     119.960     -0.611      0.005     -0.002      0.279
 C9   C8 #7      H8    37   37    5    0     119.961     -0.610      0.019     -0.007      0.250
 H8   C8 #7      C9     5   37   37    0     119.961     -0.610      0.005     -0.002      0.279
 C8   C9 #8      C10   37   37   37    0     120.044      0.067      0.019     -0.001     -0.411
 C10  C9 #8      C8    37   37   37    0     120.044      0.067      0.022     -0.002     -0.411
 C8   C9 #8      H9    37   37    5    0     119.644     -0.927      0.019     -0.011      0.250
 H9   C9 #8      C8     5   37   37    0     119.644     -0.927      0.005     -0.003      0.279
 C10  C9 #8      H9    37   37    5    0     120.312     -0.259      0.022     -0.004      0.250
 H9   C9 #8      C10    5   37   37    0     120.312     -0.259      0.005     -0.001      0.279
 C5   C10 #9     C9    37   37   37    0     120.469      0.492      0.030     -0.015     -0.411
 C9   C10 #9     C5    37   37   37    0     120.469      0.492      0.022     -0.011     -0.411
 C5   C10 #9     H10   37   37    5    0     121.017      0.446      0.030      0.008      0.250
 H10  C10 #9     C5     5   37   37    0     121.017      0.446      0.005      0.001      0.279
 C9   C10 #9     H10   37   37    5    0     118.504     -2.067      0.022     -0.028      0.250
 H10  C10 #9     C9     5   37   37    0     118.504     -2.067      0.005     -0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2103


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   H11  H21 #16       57 55 36 36        -1.734       0.001      0.020
 C4   N1   H21  H11 #15       57 55 36 36         1.678       0.001      0.020
 H11  N1   H21  C4 #3         36 55 36 57        -1.645       0.001      0.020
 C4   N2   H12  H22 #18       57 55 36 36        -1.392       0.001      0.020
 C4   N2   H22  H12 #17       57 55 36 36         1.347       0.001      0.020
 H12  N2   H22  C4 #3         36 55 36 57        -1.320       0.001      0.020
 N1   C4   N2   C5 #4         55 57 55 37        -0.141       0.000      0.080
 N1   C4   C5   N2 #2         55 57 37 55         0.138       0.000      0.080
 N2   C4   C5   N1 #1         55 57 37 55        -0.138       0.000      0.080
 C4   C5   C6   C10 #9        57 37 37 37         0.000       0.000      0.035
 C4   C5   C10  C6 #5         57 37 37 37         0.000       0.000      0.035
 C6   C5   C10  C4 #3         37 37 37 57         0.000       0.000      0.035
 C5   C6   C7   H6 #10        37 37 37  5        -0.933       0.000      0.015
 C5   C6   H6   C7 #6         37 37  5 37         0.938       0.000      0.015
 C7   C6   H6   C5 #4         37 37  5 37        -0.915       0.000      0.015
 C6   C7   C8   H7 #11        37 37 37  5        -0.229       0.000      0.015
 C6   C7   H7   C8 #7         37 37  5 37         0.230       0.000      0.015
 C8   C7   H7   C6 #5         37 37  5 37        -0.228       0.000      0.015
 C7   C8   C9   H8 #12        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #8         37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #6         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H9 #13        37 37 37  5         0.230       0.000      0.015
 C8   C9   H9   C10 #9        37 37  5 37        -0.229       0.000      0.015
 C10  C9   H9   C8 #7         37 37  5 37         0.231       0.000      0.015
 C5   C10  C9   H10 #14       37 37 37  5        -0.933       0.000      0.015
 C5   C10  H10  C9 #8         37 37  5 37         0.939       0.000      0.015
 C9   C10  H10  C5 #4         37 37  5 37        -0.916       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0081


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C4 #3      N2 #2      H12      55  57  55  36     0      -0.002     0.965   0.273   8.025   0.692
 N1   C4 #3      N2 #2      H22      55  57  55  36     0     178.396     0.008   0.273   8.025   0.692
 N1   C4 #3      C5 #4      C6       55  57  37  37     1     -53.649     1.168   0.000   1.800   0.000
 N1   C4 #3      C5 #4      C10      55  57  37  37     1     126.346     1.168   0.000   1.800   0.000
 N2   C4 #3      N1 #1      H11      55  57  55  36     0       0.092     0.965   0.273   8.025   0.692
 N2   C4 #3      N1 #1      H21      55  57  55  36     0     178.097     0.011   0.273   8.025   0.692
 N2   C4 #3      C5 #4      C6       55  57  37  37     1     126.193     1.172   0.000   1.800   0.000
 N2   C4 #3      C5 #4      C10      55  57  37  37     1     -53.812     1.172   0.000   1.800   0.000
 C4   C5 #4      C6 #5      C7       57  37  37  37     0    -179.958     0.000   0.000   7.000   0.000
 C4   C5 #4      C6 #5      H6       57  37  37   5     0      -1.047     0.002   0.000   7.000   0.000
 C4   C5 #4      C10 #9     C9       57  37  37  37     0    -179.953     0.000   0.000   7.000   0.000
 C4   C5 #4      C10 #9     H10      57  37  37   5     0      -1.042     0.002   0.000   7.000   0.000
 C5   C4 #3      N1 #1      H11      37  57  55  36     2     179.931     0.000   0.000   4.800   0.000
 C5   C4 #3      N1 #1      H21      37  57  55  36     2      -2.064     0.006   0.000   4.800   0.000
 C5   C4 #3      N2 #2      H12      37  57  55  36     0    -179.840     0.000   0.000  10.000   0.000
 C5   C4 #3      N2 #2      H22      37  57  55  36     0      -1.442     0.006   0.000  10.000   0.000
 C5   C6 #5      C7 #6      C8       37  37  37  37     0      -0.090     0.000   0.000   7.000   0.000
 C5   C6 #5      C7 #6      H7       37  37  37   5     0     179.644     0.000   0.000   7.000   0.000
 C5   C10 #9     C9 #8      C8       37  37  37  37     0      -0.088     0.000   0.000   7.000   0.000
 C5   C10 #9     C9 #8      H9       37  37  37   5     0     179.645     0.000   0.000   7.000   0.000
 C6   C5 #4      C10 #9     C9       37  37  37  37     0       0.042     0.000   0.000   7.000   0.000
 C6   C5 #4      C10 #9     H10      37  37  37   5     0     178.953     0.002   0.000   7.000   0.000
 C6   C7 #6      C8 #7      C9       37  37  37  37     0       0.044     0.000   0.000   7.000   0.000
 C6   C7 #6      C8 #7      H8       37  37  37   5     0    -179.956     0.000   0.000   7.000   0.000
 C7   C6 #5      C5 #4      C10      37  37  37  37     0       0.047     0.000   0.000   7.000   0.000
 C7   C8 #7      C9 #8      C10      37  37  37  37     0       0.045     0.000   0.000   7.000   0.000
 C7   C8 #7      C9 #8      H9       37  37  37   5     0    -179.690     0.000   0.000   7.000   0.000
 C8   C7 #6      C6 #5      H6       37  37  37   5     0    -179.028     0.002   0.000   7.000   0.000
 C8   C9 #8      C10 #9     H10      37  37  37   5     0    -179.026     0.002   0.000   7.000   0.000
 C9   C8 #7      C7 #6      H7       37  37  37   5     0    -179.692     0.000   0.000   7.000   0.000
 C10  C5 #4      C6 #5      H6       37  37  37   5     0     178.958     0.002   0.000   7.000   0.000
 C10  C9 #8      C8 #7      H8       37  37  37   5     0    -179.955     0.000   0.000   7.000   0.000
 H6   C6 #5      C7 #6      H7        5  37  37   5     0       0.706     0.001   0.000   7.000   0.000
 H7   C7 #6      C8 #7      H8        5  37  37   5     0       0.308     0.000   0.000   7.000   0.000
 H8   C8 #7      C9 #8      H9        5  37  37   5     0       0.310     0.000   0.000   7.000   0.000
 H9   C9 #8      C10 #9     H10       5  37  37   5     0       0.707     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.6579


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -7.508    14.918    28.746   -13.828   -29.067     6.641

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #5      N1 #1       3.018    0.848    1.613   -0.764    9.185  3.975  0.064 
 C6 #5      N2 #2       3.520    0.007    0.290   -0.283    7.894  3.975  0.064 
 C7 #6      N1 #1       4.352   -0.051    0.020   -0.071    8.536  3.975  0.064 
 C7 #6      C4 #3       3.775   -0.048    0.162   -0.210   -7.137  4.055  0.066 
 C8 #7      C4 #3       4.273   -0.060    0.034   -0.094   -8.420  4.055  0.066 
 C8 #7      C5 #4       2.805    3.820    5.629   -1.809    0.288  4.193  0.068 
 C9 #8      N2 #2       4.353   -0.051    0.020   -0.071    8.534  3.975  0.064 
 C9 #8      C4 #3       3.775   -0.048    0.162   -0.210   -7.137  4.055  0.066 
 C9 #8      C6 #5       2.790    4.026    5.898   -1.872    1.973  4.193  0.068 
 C10 #9     N1 #1       3.521    0.006    0.289   -0.283    7.892  3.975  0.064 
 C10 #9     N2 #2       3.019    0.844    1.607   -0.763    9.182  3.975  0.064 
 C10 #9     C7 #6       2.790    4.025    5.897   -1.872    1.973  4.193  0.068 
 H6 #10     N1 #1       2.900    0.050    0.237   -0.188  -12.736  3.409  0.033 
 H6 #10     C4 #3       2.731    0.333    0.655   -0.322    9.817  3.563  0.029 
 H6 #10     C8 #7       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H6 #10     C9 #8       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #10     C10 #9      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H7 #11     C5 #4       3.418   -0.007    0.090   -0.097   -0.237  3.793  0.025 
 H7 #11     C9 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H7 #11     C10 #9      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H7 #11     H6 #10      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 H8 #12     C5 #4       3.894   -0.024    0.018   -0.041   -0.278  3.793  0.025 
 H8 #12     C6 #5       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #12     C10 #9      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #12     H7 #11      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H9 #13     C5 #4       3.418   -0.007    0.090   -0.097   -0.237  3.793  0.025 
 H9 #13     C6 #5       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H9 #13     C7 #6       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H9 #13     H8 #12      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H10 #14    N2 #2       2.902    0.049    0.235   -0.187  -12.728  3.409  0.033 
 H10 #14    C4 #3       2.731    0.333    0.655   -0.322    9.817  3.563  0.029 
 H10 #14    C6 #5       3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H10 #14    C7 #6       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H10 #14    C8 #7       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H10 #14    H9 #13      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 H11 #15    N2 #2       2.563    0.154    0.426   -0.272  -32.354  3.146  0.036 
 H11 #15    C5 #4       3.345   -0.031    0.039   -0.070   -0.726  3.403  0.031 
 H21 #16    N2 #2       3.207   -0.035    0.028   -0.063  -25.955  3.146  0.036 
 H21 #16    C5 #4       2.566    0.454    0.843   -0.389   -0.942  3.403  0.031 
 H21 #16    C6 #5       2.827    0.089    0.298   -0.209   -7.790  3.403  0.031 
 H21 #16    C10 #9      3.695   -0.026    0.011   -0.037   -5.986  3.403  0.031 
 H21 #16    H6 #10      2.632   -0.018    0.045   -0.062    8.359  2.792  0.021 
 H12 #17    N1 #1       2.563    0.154    0.426   -0.272  -32.354  3.146  0.036 
 H12 #17    C5 #4       3.345   -0.031    0.039   -0.070   -0.726  3.403  0.031 
 H12 #17    H11 #15     2.418   -0.014    0.057   -0.072   27.244  2.614  0.022 
 H22 #18    N1 #1       3.208   -0.035    0.028   -0.063  -25.954  3.146  0.036 
 H22 #18    C5 #4       2.566    0.454    0.843   -0.389   -0.942  3.403  0.031 
 H22 #18    C6 #5       3.696   -0.026    0.011   -0.036   -5.984  3.403  0.031 
 H22 #18    C10 #9      2.826    0.090    0.299   -0.210   -7.794  3.403  0.031 
 H22 #18    H10 #14     2.629   -0.017    0.045   -0.063    8.367  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FOYNUC

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  2 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    C2 #2        63    C3 #3        64    C4 #4        37
 C5 #5        37    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    C10 #10      37    C11 #11      37    C12 #12      64
 C13 #13      63    N21 #14      45    O22 #15      32    O23 #16      32
 H13 #17       5    H14 #18       5    H15 #19       5    H16 #20       5
 H26 #21       5    H17 #22       5    H27 #23       5    H18 #24       5
 H28 #25       5    H19 #26       5    H29 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   C2 #2       C5A    C3 #3       C5B    C4 #4       CB  
 C5 #5       CB     C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     C10 #10     CB     C11 #11     CB     C12 #12     C5B 
 C13 #13     C5A    N21 #14     NO2    O22 #15     O2N    O23 #16     O2N 
 H13 #17     HC     H14 #18     HC     H15 #19     HC     H16 #20     HC  
 H26 #21     HC     H17 #22     HC     H27 #23     HC     H18 #24     HC  
 H28 #25     HC     H19 #26     HC     H29 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    C2 #2      0.220    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6      0.143    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.143    C10 #10   -0.143    C11 #11   -0.143    C12 #12    0.000
 C13 #13    0.140    N21 #14    0.960    O22 #15   -0.520    O23 #16   -0.520
 H13 #17    0.150    H14 #18    0.150    H15 #19    0.150    H16 #20    0.000
 H26 #21    0.000    H17 #22    0.000    H27 #23    0.000    H18 #24    0.000
 H28 #25    0.000    H19 #26    0.000    H29 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    N21 #14    0.000    O22 #15    0.000    O23 #16    0.000
 H13 #17    0.000    H14 #18    0.000    H15 #19    0.000    H16 #20    0.000
 H26 #21    0.000    H17 #22    0.000    H27 #23    0.000    H18 #24    0.000
 H28 #25    0.000    H19 #26    0.000    H29 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     53.98090
 
 Bond Stretching          2.82239
 Angle Bending            5.76647
 Out-of-Plane Bending     0.02891
 Stretch-Bend            -0.36795
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -6.05692
     Total Torsion       -6.05692
 Nonbonded
     vdW Repulsion       50.13689
     vdW Attraction     -26.97435
     Net vdW             23.16254
 Electrostatic           28.62546
 
     RMS gradient =  2.41E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #2         59   63     0      1.358    1.360   -0.002     0.002     5.787
 O1 #1      C13 #13       59   63     0      1.367    1.360    0.007     0.019     5.787
 C2 #2      C3 #3         63   64     0      1.374    1.377   -0.003     0.005     7.118
 C2 #2      N21 #14       63   45     0      1.428    1.411    0.017     0.097     5.119
 C3 #3      C12 #12       64   64     0      1.421    1.418    0.003     0.003     4.313
 C3 #3      H13 #17       64    5     0      1.081    1.080    0.001     0.000     5.506
 C4 #4      C5 #5         37   37     0      1.401    1.374    0.027     0.278     5.573
 C4 #4      C12 #12       37   64     0      1.403    1.379    0.024     0.245     6.161
 C4 #4      H14 #18       37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #5      C11 #11       37   37     0      1.406    1.374    0.032     0.381     5.573
 C5 #5      H15 #19       37    5     0      1.089    1.084    0.005     0.011     5.306
 C6 #6      C7 #7          1    1     0      1.528    1.508    0.020     0.116     4.258
 C6 #6      C11 #11        1   37     0      1.513    1.486    0.027     0.248     4.957
 C6 #6      H16 #20        1    5     0      1.097    1.093    0.004     0.004     4.766
 C6 #6      H26 #21        1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #7      C8 #8          1    1     0      1.524    1.508    0.016     0.072     4.258
 C7 #7      H17 #22        1    5     0      1.097    1.093    0.004     0.007     4.766
 C7 #7      H27 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #8      C9 #9          1    1     0      1.527    1.508    0.019     0.102     4.258
 C8 #8      H18 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #8      H28 #25        1    5     0      1.097    1.093    0.004     0.007     4.766
 C9 #9      C10 #10        1   37     0      1.504    1.486    0.018     0.113     4.957
 C9 #9      H19 #26        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #9      H29 #27        1    5     0      1.097    1.093    0.004     0.006     4.766
 C10 #10    C11 #11       37   37     0      1.413    1.374    0.039     0.578     5.573
 C10 #10    C13 #13       37   63     0      1.401    1.372    0.029     0.345     6.095
 C12 #12    C13 #13       64   63     0      1.393    1.377    0.016     0.132     7.118
 N21 #14    O22 #15       45   32     0      1.239    1.233    0.006     0.023     9.420
 N21 #14    O23 #16       45   32     0      1.237    1.233    0.004     0.013     9.420

      TOTAL BOND STRAIN ENERGY =     2.8224


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C13   63   59   63    0     106.160    106.313     -0.153      0.001      1.273
 O1   C2 #2      C3    59   63   64    0     111.967    110.108      1.859      0.077      1.035
 O1   C2 #2      N21   59   63   45    0     116.480    108.824      7.656      1.784      1.467
 C3   C2 #2      N21   64   63   45    0     131.552    122.725      8.827      1.507      0.940
 C2   C3 #3      C12   63   64   64    0     105.430    108.239     -2.809      0.153      0.866
 C2   C3 #3      H13   63   64    5    0     126.584    126.170      0.414      0.002      0.501
 C12  C3 #3      H13   64   64    5    0     127.986    127.405      0.581      0.004      0.546
 C5   C4 #4      C12   37   37   64    0     118.594    112.567      6.027      0.323      0.423
 C5   C4 #4      H14   37   37    5    0     120.278    120.571     -0.293      0.001      0.563
 C12  C4 #4      H14   64   37    5    0     121.128    121.446     -0.318      0.001      0.523
 C4   C5 #5      C11   37   37   37    0     121.659    119.977      1.682      0.041      0.669
 C4   C5 #5      H15   37   37    5    0     118.603    120.571     -1.968      0.048      0.563
 C11  C5 #5      H15   37   37    5    0     119.738    120.571     -0.833      0.009      0.563
 C7   C6 #6      C11    1    1   37    0     113.480    108.617      4.863      0.379      0.756
 C7   C6 #6      H16    1    1    5    0     108.674    110.549     -1.875      0.050      0.636
 C7   C6 #6      H26    1    1    5    0     109.217    110.549     -1.332      0.025      0.636
 C11  C6 #6      H16   37    1    5    0     109.815    109.491      0.324      0.001      0.627
 C11  C6 #6      H26   37    1    5    0     107.899    109.491     -1.592      0.035      0.627
 H16  C6 #6      H26    5    1    5    0     107.593    108.836     -1.243      0.018      0.516
 C6   C7 #7      C8     1    1    1    0     110.563    109.608      0.955      0.017      0.851
 C6   C7 #7      H17    1    1    5    0     109.874    110.549     -0.675      0.006      0.636
 C6   C7 #7      H27    1    1    5    0     109.584    110.549     -0.965      0.013      0.636
 C8   C7 #7      H17    1    1    5    0     109.536    110.549     -1.013      0.014      0.636
 C8   C7 #7      H27    1    1    5    0     110.187    110.549     -0.362      0.002      0.636
 H17  C7 #7      H27    5    1    5    0     107.030    108.836     -1.806      0.037      0.516
 C7   C8 #8      C9     1    1    1    0     110.343    109.608      0.735      0.010      0.851
 C7   C8 #8      H18    1    1    5    0     110.187    110.549     -0.362      0.002      0.636
 C7   C8 #8      H28    1    1    5    0     109.585    110.549     -0.964      0.013      0.636
 C9   C8 #8      H18    1    1    5    0     109.619    110.549     -0.930      0.012      0.636
 C9   C8 #8      H28    1    1    5    0     109.969    110.549     -0.580      0.005      0.636
 H18  C8 #8      H28    5    1    5    0     107.081    108.836     -1.755      0.035      0.516
 C8   C9 #9      C10    1    1   37    0     113.070    108.617      4.453      0.318      0.756
 C8   C9 #9      H19    1    1    5    0     109.026    110.549     -1.523      0.033      0.636
 C8   C9 #9      H29    1    1    5    0     109.279    110.549     -1.270      0.023      0.636
 C10  C9 #9      H19   37    1    5    0     109.977    109.491      0.486      0.003      0.627
 C10  C9 #9      H29   37    1    5    0     107.946    109.491     -1.545      0.033      0.627
 H19  C9 #9      H29    5    1    5    0     107.380    108.836     -1.456      0.024      0.516
 C9   C10 #10    C11    1   37   37    0     122.101    120.419      1.682      0.049      0.803
 C9   C10 #10    C13    1   37   63    0     122.170    123.024     -0.854      0.013      0.837
 C11  C10 #10    C13   37   37   63    0     115.678    111.243      4.435      0.200      0.478
 C5   C11 #11    C6    37   37    1    0     118.492    120.419     -1.927      0.066      0.803
 C5   C11 #11    C10   37   37   37    0     120.738    119.977      0.761      0.008      0.669
 C6   C11 #11    C10    1   37   37    0     120.704    120.419      0.285      0.001      0.803
 C3   C12 #12    C4    64   64   37    0     135.124    136.087     -0.963      0.017      0.854
 C3   C12 #12    C13   64   64   63    0     106.314    108.239     -1.925      0.071      0.866
 C4   C12 #12    C13   37   64   63    0     118.562    117.966      0.596      0.007      0.906
 O1   C13 #13    C10   59   63   37    0     125.120    124.836      0.284      0.002      1.041
 O1   C13 #13    C12   59   63   64    0     110.128    110.108      0.020      0.000      1.035
 C10  C13 #13    C12   37   63   64    0     124.752    122.881      1.871      0.051      0.679
 C2   N21 #14    O22   63   45   32    0     116.152    116.765     -0.613      0.011      1.335
 C2   N21 #14    O23   63   45   32    0     118.034    116.765      1.269      0.047      1.335
 O22  N21 #14    O23   32   45   32    0     125.814    128.036     -2.222      0.161      1.467

     TOTAL ANGLE STRAIN ENERGY =     5.7665


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C13   63   59   63    0     106.160     -0.153     -0.002      0.000      0.497
 C13  O1 #1      C2    63   59   63    0     106.160     -0.153      0.007     -0.001      0.497
 O1   C2 #2      C3    59   63   64    0     111.967      1.859     -0.002     -0.009      0.852
 C3   C2 #2      O1    64   63   59    0     111.967      1.859     -0.003     -0.005      0.332
 O1   C2 #2      N21   59   63   45    0     116.480      7.656     -0.002     -0.012      0.300
 N21  C2 #2      O1    45   63   59    0     116.480      7.656      0.017      0.095      0.300
 C3   C2 #2      N21   64   63   45    0     131.552      8.827     -0.003     -0.020      0.300
 N21  C2 #2      C3    45   63   64    0     131.552      8.827      0.017      0.110      0.300
 C2   C3 #3      C12   63   64   64    0     105.430     -2.809     -0.003      0.004      0.206
 C12  C3 #3      C2    64   64   63    0     105.430     -2.809      0.003     -0.001      0.030
 C2   C3 #3      H13   63   64    5    0     126.584      0.414     -0.003     -0.001      0.345
 H13  C3 #3      C2     5   64   63    0     126.584      0.414      0.001      0.000      0.086
 C12  C3 #3      H13   64   64    5    0     127.986      0.581      0.003      0.002      0.369
 H13  C3 #3      C12    5   64   64    0     127.986      0.581      0.001      0.000      0.085
 C5   C4 #4      C12   37   37   64    0     118.594      6.027      0.027     -0.094     -0.229
 C12  C4 #4      C5    64   37   37    0     118.594      6.027      0.024     -0.083     -0.229
 C5   C4 #4      H14   37   37    5    0     120.278     -0.293      0.027     -0.005      0.250
 H14  C4 #4      C5     5   37   37    0     120.278     -0.293      0.002      0.000      0.279
 C12  C4 #4      H14   64   37    5    0     121.128     -0.318      0.024     -0.007      0.364
 H14  C4 #4      C12    5   37   64    0     121.128     -0.318      0.002      0.000      0.167
 C4   C5 #5      C11   37   37   37    0     121.659      1.682      0.027     -0.047     -0.411
 C11  C5 #5      C4    37   37   37    0     121.659      1.682      0.032     -0.055     -0.411
 C4   C5 #5      H15   37   37    5    0     118.603     -1.968      0.027     -0.033      0.250
 H15  C5 #5      C4     5   37   37    0     118.603     -1.968      0.005     -0.008      0.279
 C11  C5 #5      H15   37   37    5    0     119.738     -0.833      0.032     -0.017      0.250
 H15  C5 #5      C11    5   37   37    0     119.738     -0.833      0.005     -0.003      0.279
 C7   C6 #6      C11    1    1   37    0     113.480      4.863      0.020      0.037      0.152
 C11  C6 #6      C7    37    1    1    0     113.480      4.863      0.027      0.086      0.260
 C7   C6 #6      H16    1    1    5    0     108.674     -1.875      0.020     -0.021      0.227
 H16  C6 #6      C7     5    1    1    0     108.674     -1.875      0.004     -0.001      0.070
 C7   C6 #6      H26    1    1    5    0     109.217     -1.332      0.020     -0.015      0.227
 H26  C6 #6      C7     5    1    1    0     109.217     -1.332      0.004     -0.001      0.070
 C11  C6 #6      H16   37    1    5    0     109.815      0.324      0.027      0.006      0.287
 H16  C6 #6      C11    5    1   37    0     109.815      0.324      0.004      0.000      0.074
 C11  C6 #6      H26   37    1    5    0     107.899     -1.592      0.027     -0.031      0.287
 H26  C6 #6      C11    5    1   37    0     107.899     -1.592      0.004     -0.001      0.074
 H16  C6 #6      H26    5    1    5    0     107.593     -1.243      0.004     -0.001      0.115
 H26  C6 #6      H16    5    1    5    0     107.593     -1.243      0.004     -0.002      0.115
 C6   C7 #7      C8     1    1    1    0     110.563      0.955      0.020      0.010      0.206
 C8   C7 #7      C6     1    1    1    0     110.563      0.955      0.016      0.008      0.206
 C6   C7 #7      H17    1    1    5    0     109.874     -0.675      0.020     -0.008      0.227
 H17  C7 #7      C6     5    1    1    0     109.874     -0.675      0.004     -0.001      0.070
 C6   C7 #7      H27    1    1    5    0     109.584     -0.965      0.020     -0.011      0.227
 H27  C7 #7      C6     5    1    1    0     109.584     -0.965      0.003      0.000      0.070
 C8   C7 #7      H17    1    1    5    0     109.536     -1.013      0.016     -0.009      0.227
 H17  C7 #7      C8     5    1    1    0     109.536     -1.013      0.004     -0.001      0.070
 C8   C7 #7      H27    1    1    5    0     110.187     -0.362      0.016     -0.003      0.227
 H27  C7 #7      C8     5    1    1    0     110.187     -0.362      0.003      0.000      0.070
 H17  C7 #7      H27    5    1    5    0     107.030     -1.806      0.004     -0.002      0.115
 H27  C7 #7      H17    5    1    5    0     107.030     -1.806      0.003     -0.001      0.115
 C7   C8 #8      C9     1    1    1    0     110.343      0.735      0.016      0.006      0.206
 C9   C8 #8      C7     1    1    1    0     110.343      0.735      0.019      0.007      0.206
 C7   C8 #8      H18    1    1    5    0     110.187     -0.362      0.016     -0.003      0.227
 H18  C8 #8      C7     5    1    1    0     110.187     -0.362      0.003      0.000      0.070
 C7   C8 #8      H28    1    1    5    0     109.585     -0.964      0.016     -0.009      0.227
 H28  C8 #8      C7     5    1    1    0     109.585     -0.964      0.004     -0.001      0.070
 C9   C8 #8      H18    1    1    5    0     109.619     -0.930      0.019     -0.010      0.227
 H18  C8 #8      C9     5    1    1    0     109.619     -0.930      0.003      0.000      0.070
 C9   C8 #8      H28    1    1    5    0     109.969     -0.580      0.019     -0.006      0.227
 H28  C8 #8      C9     5    1    1    0     109.969     -0.580      0.004      0.000      0.070
 H18  C8 #8      H28    5    1    5    0     107.081     -1.755      0.003     -0.001      0.115
 H28  C8 #8      H18    5    1    5    0     107.081     -1.755      0.004     -0.002      0.115
 C8   C9 #9      C10    1    1   37    0     113.070      4.453      0.019      0.032      0.152
 C10  C9 #9      C8    37    1    1    0     113.070      4.453      0.018      0.053      0.260
 C8   C9 #9      H19    1    1    5    0     109.026     -1.523      0.019     -0.016      0.227
 H19  C9 #9      C8     5    1    1    0     109.026     -1.523      0.003     -0.001      0.070
 C8   C9 #9      H29    1    1    5    0     109.279     -1.270      0.019     -0.013      0.227
 H29  C9 #9      C8     5    1    1    0     109.279     -1.270      0.004     -0.001      0.070
 C10  C9 #9      H19   37    1    5    0     109.977      0.486      0.018      0.006      0.287
 H19  C9 #9      C10    5    1   37    0     109.977      0.486      0.003      0.000      0.074
 C10  C9 #9      H29   37    1    5    0     107.946     -1.545      0.018     -0.020      0.287
 H29  C9 #9      C10    5    1   37    0     107.946     -1.545      0.004     -0.001      0.074
 H19  C9 #9      H29    5    1    5    0     107.380     -1.456      0.003     -0.001      0.115
 H29  C9 #9      H19    5    1    5    0     107.380     -1.456      0.004     -0.002      0.115
 C9   C10 #10    C11    1   37   37    0     122.101      1.682      0.018      0.037      0.485
 C11  C10 #10    C9    37   37    1    0     122.101      1.682      0.039      0.052      0.311
 C9   C10 #10    C13    1   37   63    0     122.170     -0.854      0.018     -0.012      0.300
 C13  C10 #10    C9    63   37    1    0     122.170     -0.854      0.029     -0.019      0.300
 C11  C10 #10    C13   37   37   63    0     115.678      4.435      0.039     -0.076     -0.173
 C13  C10 #10    C11   63   37   37    0     115.678      4.435      0.029     -0.069     -0.215
 C5   C11 #11    C6    37   37    1    0     118.492     -1.927      0.032     -0.048      0.311
 C6   C11 #11    C5     1   37   37    0     118.492     -1.927      0.027     -0.064      0.485
 C5   C11 #11    C10   37   37   37    0     120.738      0.761      0.032     -0.025     -0.411
 C10  C11 #11    C5    37   37   37    0     120.738      0.761      0.039     -0.031     -0.411
 C6   C11 #11    C10    1   37   37    0     120.704      0.285      0.027      0.009      0.485
 C10  C11 #11    C6    37   37    1    0     120.704      0.285      0.039      0.009      0.311
 C3   C12 #12    C4    64   64   37    0     135.124     -0.963      0.003     -0.003      0.377
 C4   C12 #12    C3    37   64   64    0     135.124     -0.963      0.024     -0.016      0.277
 C3   C12 #12    C13   64   64   63    0     106.314     -1.925      0.003      0.000      0.030
 C13  C12 #12    C3    63   64   64    0     106.314     -1.925      0.016     -0.016      0.206
 C4   C12 #12    C13   37   64   63    0     118.562      0.596      0.024      0.002      0.059
 C13  C12 #12    C4    63   64   37    0     118.562      0.596      0.016      0.007      0.299
 O1   C13 #13    C10   59   63   37    0     125.120      0.284      0.007      0.001      0.300
 C10  C13 #13    O1    37   63   59    0     125.120      0.284      0.029      0.006      0.300
 O1   C13 #13    C12   59   63   64    0     110.128      0.020      0.007      0.000      0.852
 C12  C13 #13    O1    64   63   59    0     110.128      0.020      0.016      0.000      0.332
 C10  C13 #13    C12   37   63   64    0     124.752      1.871      0.029     -0.006     -0.045
 C12  C13 #13    C10   64   63   37    0     124.752      1.871      0.016      0.038      0.497
 C2   N21 #14    O22   63   45   32    0     116.152     -0.613      0.017     -0.008      0.300
 O22  N21 #14    C2    32   45   63    0     116.152     -0.613      0.006     -0.003      0.300
 C2   N21 #14    O23   63   45   32    0     118.034      1.269      0.017      0.016      0.300
 O23  N21 #14    C2    32   45   63    0     118.034      1.269      0.004      0.004      0.300
 O22  N21 #14    O23   32   45   32    0     125.814     -2.222      0.006     -0.010      0.300
 O23  N21 #14    O22   32   45   32    0     125.814     -2.222      0.004     -0.007      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3679


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   C3   N21 #14       59 63 64 45         0.000       0.000      0.050
 O1   C2   N21  C3 #3         59 63 45 64         0.000       0.000      0.050
 C3   C2   N21  O1 #1         64 63 45 59         0.000       0.000      0.050
 C2   C3   C12  H13 #17       63 64 64  5        -0.085       0.000      0.006
 C2   C3   H13  C12 #12       63 64  5 64         0.101       0.000      0.006
 C12  C3   H13  C2 #2         64 64  5 63        -0.103       0.000      0.006
 C5   C4   C12  H14 #18       37 37 64  5         0.000       0.000      0.012
 C5   C4   H14  C12 #12       37 37  5 64         0.000       0.000      0.012
 C12  C4   H14  C5 #5         64 37  5 37         0.000       0.000      0.012
 C4   C5   C11  H15 #19       37 37 37  5         0.000       0.000      0.015
 C4   C5   H15  C11 #11       37 37  5 37         0.000       0.000      0.015
 C11  C5   H15  C4 #4         37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  C13 #13        1 37 37 63        -2.301       0.004      0.035
 C9   C10  C13  C11 #11        1 37 63 37         2.303       0.004      0.035
 C11  C10  C13  C9 #9         37 37 63  1        -2.163       0.004      0.035
 C5   C11  C6   C10 #10       37 37  1 37        -2.517       0.006      0.040
 C5   C11  C10  C6 #6         37 37 37  1         2.574       0.006      0.040
 C6   C11  C10  C5 #5          1 37 37 37        -2.573       0.006      0.040
 C3   C12  C4   C13 #13       64 64 37 63         0.000       0.000     -0.011
 C3   C12  C13  C4 #4         64 64 63 37         0.000       0.000     -0.011
 C4   C12  C13  C3 #3         37 64 63 64         0.000       0.000     -0.011
 O1   C13  C10  C12 #12       59 63 37 64         0.000       0.000      0.050
 O1   C13  C12  C10 #10       59 63 64 37         0.000       0.000      0.050
 C10  C13  C12  O1 #1         37 63 64 59         0.000       0.000      0.050
 C2   N21  O22  O23 #16       63 45 32 32         0.000       0.000      0.150
 C2   N21  O23  O22 #15       63 45 32 32         0.000       0.000      0.150
 O22  N21  O23  C2 #2         32 45 32 63         0.000       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0289


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #2      C3 #3      C12      59  63  64  64     0       0.057     0.000   0.000   7.000   0.000
 O1   C2 #2      C3 #3      H13      59  63  64   5     0     179.952     0.000   0.000   7.000   0.000
 O1   C2 #2      N21 #14    O22      59  63  45  32     0    -179.997     0.000   0.000   1.800   0.000
 O1   C2 #2      N21 #14    O23      59  63  45  32     0       0.004     0.000   0.000   1.800   0.000
 O1   C13 #13    C10 #10    C9       59  63  37   1     0       1.419     0.004   0.000   7.000   0.000
 O1   C13 #13    C10 #10    C11      59  63  37  37     0     178.863     0.003   0.000   7.000   0.000
 O1   C13 #13    C12 #12    C3       59  63  64  64     0       0.205     0.000   0.000   7.000   0.000
 O1   C13 #13    C12 #12    C4       59  63  64  37     0    -179.798     0.000   0.000   7.000   0.000
 C2   O1 #1      C13 #13    C10      63  59  63  37     0     179.878     0.000   0.000   7.000   0.000
 C2   O1 #1      C13 #13    C12      63  59  63  64     0      -0.170     0.000   0.000   7.000   0.000
 C2   C3 #3      C12 #12    C4       63  64  64  37     0     179.848     0.000   0.000   7.000   0.000
 C2   C3 #3      C12 #12    C13      63  64  64  63     0      -0.156     0.000   0.000   7.000   0.000
 C3   C2 #2      O1 #1      C13      64  63  59  63     0       0.068     0.000   0.000   7.000   0.000
 C3   C2 #2      N21 #14    O22      64  63  45  32     0      -0.012     0.000   0.000   1.800   0.000
 C3   C2 #2      N21 #14    O23      64  63  45  32     0     179.989     0.000   0.000   1.800   0.000
 C3   C12 #12    C4 #4      C5       64  64  37  37     0    -179.713     0.000   0.000   7.000   0.000
 C3   C12 #12    C4 #4      H14      64  64  37   5     0       0.276     0.000   0.000   7.000   0.000
 C3   C12 #12    C13 #13    C10      64  64  63  37     0    -179.842     0.000   0.000   7.000   0.000
 C4   C5 #5      C11 #11    C6       37  37  37   1     0    -178.312     0.006   0.000   7.000   0.000
 C4   C5 #5      C11 #11    C10      37  37  37  37     0      -1.241     0.003   0.000   7.000   0.000
 C4   C12 #12    C3 #3      H13      37  64  64   5     0      -0.045     0.000   0.000   7.000   0.000
 C4   C12 #12    C13 #13    C10      37  64  63  37     0       0.155     0.000   0.000   7.000   0.000
 C5   C4 #4      C12 #12    C13      37  37  64  63     0       0.291     0.000   0.000   7.000   0.000
 C5   C11 #11    C6 #6      C7       37  37   1   1     0    -164.818     0.031   0.000   0.449   0.000
 C5   C11 #11    C6 #6      H16      37  37   1   5     0     -42.976    -0.123   0.000  -0.420   0.391
 C5   C11 #11    C6 #6      H26      37  37   1   5     0      74.023    -0.338   0.000  -0.420   0.391
 C5   C11 #11    C10 #10    C9       37  37  37   1     0     179.032     0.002   0.000   7.000   0.000
 C5   C11 #11    C10 #10    C13      37  37  37  63     0       1.586     0.005   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9        1   1   1   1     0      62.565     0.613   0.103   0.681   0.332
 C6   C7 #7      C8 #8      H18       1   1   1   5     0    -176.247     0.001   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      H28       1   1   1   5     0     -58.667     0.026   0.639  -0.630   0.264
 C6   C11 #11    C5 #5      H15       1  37  37   5     0       1.649     0.006   0.000   7.000   0.000
 C6   C11 #11    C10 #10    C9        1  37  37   1     0      -3.962     0.033   0.000   7.000   0.000
 C6   C11 #11    C10 #10    C13       1  37  37  63     0     178.592     0.004   0.000   7.000   0.000
 C7   C6 #6      C11 #11    C10       1   1  37  37     0      18.109     0.043   0.000   0.449   0.000
 C7   C8 #8      C9 #9      C10       1   1   1  37     0     -47.603     0.031   0.000   0.000   0.300
 C7   C8 #8      C9 #9      H19       1   1   1   5     0    -170.265     0.003   0.639  -0.630   0.264
 C7   C8 #8      C9 #9      H29       1   1   1   5     0      72.647    -0.131   0.639  -0.630   0.264
 C8   C7 #7      C6 #6      C11       1   1   1  37     0     -46.995     0.033   0.000   0.000   0.300
 C8   C7 #7      C6 #6      H16       1   1   1   5     0    -169.471     0.004   0.639  -0.630   0.264
 C8   C7 #7      C6 #6      H26       1   1   1   5     0      73.420    -0.137   0.639  -0.630   0.264
 C8   C9 #9      C10 #10    C11       1   1  37  37     0      18.935     0.047   0.000   0.449   0.000
 C8   C9 #9      C10 #10    C13       1   1  37  63     0    -163.785     0.034   0.000   0.000   0.200
 C9   C8 #8      C7 #7      H17       1   1   1   5     0     -58.659     0.026   0.639  -0.630   0.264
 C9   C8 #8      C7 #7      H27       1   1   1   5     0    -176.146     0.001   0.639  -0.630   0.264
 C9   C10 #10    C13 #13    C12       1  37  63  64     0    -178.527     0.005   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H18      37   1   1   5     0    -169.129     0.031   0.000   0.000   0.389
 C10  C9 #9      C8 #8      H28      37   1   1   5     0      73.400     0.046   0.000   0.000   0.389
 C10  C11 #11    C5 #5      H15      37  37  37   5     0     178.720     0.003   0.000   7.000   0.000
 C10  C11 #11    C6 #6      H16      37  37   1   5     0     139.951     0.120   0.000  -0.420   0.391
 C10  C11 #11    C6 #6      H26      37  37   1   5     0    -103.049    -0.080   0.000  -0.420   0.391
 C11  C5 #5      C4 #4      C12      37  37  37  64     0       0.249     0.000   0.000   7.000   0.000
 C11  C5 #5      C4 #4      H14      37  37  37   5     0    -179.741     0.000   0.000   7.000   0.000
 C11  C6 #6      C7 #7      H17      37   1   1   5     0      74.027     0.050   0.000   0.000   0.389
 C11  C6 #6      C7 #7      H27      37   1   1   5     0    -168.641     0.033   0.000   0.000   0.389
 C11  C10 #10    C9 #9      H19      37  37   1   5     0     141.065     0.118   0.000  -0.420   0.391
 C11  C10 #10    C9 #9      H29      37  37   1   5     0    -102.074    -0.091   0.000  -0.420   0.391
 C11  C10 #10    C13 #13    C12      37  37  63  64     0      -1.082     0.002   0.000   7.000   0.000
 C12  C3 #3      C2 #2      N21      64  64  63  45     0    -179.929     0.000   0.000   7.000   0.000
 C12  C4 #4      C5 #5      H15      64  37  37   5     0    -179.712     0.000   0.000   7.000   0.000
 C13  O1 #1      C2 #2      N21      63  59  63  45     0    -179.944     0.000   0.000   7.000   0.000
 C13  C10 #10    C9 #9      H19      63  37   1   5     0     -41.654     0.043   0.000   0.000   0.200
 C13  C10 #10    C9 #9      H29      63  37   1   5     0      75.207     0.030   0.000   0.000   0.200
 C13  C12 #12    C3 #3      H13      63  64  64   5     0     179.951     0.000   0.000   7.000   0.000
 C13  C12 #12    C4 #4      H14      63  64  37   5     0    -179.719     0.000   0.000   7.000   0.000
 N21  C2 #2      C3 #3      H13      45  63  64   5     0      -0.034     0.000   0.000   7.000   0.000
 H14  C4 #4      C5 #5      H15       5  37  37   5     0       0.298     0.000   0.000   7.000   0.000
 H16  C6 #6      C7 #7      H17       5   1   1   5     0     -48.448    -0.512   0.284  -1.386   0.314
 H16  C6 #6      C7 #7      H27       5   1   1   5     0      68.883    -0.996   0.284  -1.386   0.314
 H26  C6 #6      C7 #7      H17       5   1   1   5     0    -165.557    -0.039   0.284  -1.386   0.314
 H26  C6 #6      C7 #7      H27       5   1   1   5     0     -48.226    -0.505   0.284  -1.386   0.314
 H17  C7 #7      C8 #8      H18       5   1   1   5     0      62.530    -0.882   0.284  -1.386   0.314
 H17  C7 #7      C8 #8      H28       5   1   1   5     0    -179.891     0.000   0.284  -1.386   0.314
 H27  C7 #7      C8 #8      H18       5   1   1   5     0     -54.958    -0.700   0.284  -1.386   0.314
 H27  C7 #7      C8 #8      H28       5   1   1   5     0      62.622    -0.884   0.284  -1.386   0.314
 H18  C8 #8      C9 #9      H19       5   1   1   5     0      68.209    -0.986   0.284  -1.386   0.314
 H18  C8 #8      C9 #9      H29       5   1   1   5     0     -48.879    -0.525   0.284  -1.386   0.314
 H28  C8 #8      C9 #9      H19       5   1   1   5     0     -49.262    -0.537   0.284  -1.386   0.314
 H28  C8 #8      C9 #9      H29       5   1   1   5     0    -166.349    -0.035   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -6.0569


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    51.788    23.163    50.137   -26.974    28.625     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      O1 #1       3.571   -0.029    0.193   -0.222    2.889  3.916  0.061 
 C4 #4      C2 #2       3.618    0.062    0.416   -0.354   -2.241  4.193  0.068 
 C5 #5      O1 #1       4.097   -0.057    0.034   -0.091    3.363  3.916  0.061 
 C5 #5      C2 #2       4.547   -0.056    0.024   -0.080   -2.384  4.193  0.068 
 C5 #5      C3 #3       3.805   -0.027    0.228   -0.255    1.454  4.193  0.068 
 C6 #6      C4 #4       3.815   -0.052    0.152   -0.204   -1.387  4.075  0.067 
 C7 #7      C5 #5       3.825   -0.053    0.148   -0.201    0.000  4.075  0.067 
 C8 #8      C5 #5       4.288   -0.061    0.034   -0.095    0.000  4.075  0.067 
 C9 #9      O1 #1       2.992    0.408    0.981   -0.573   -3.289  3.747  0.067 
 C9 #9      C2 #2       4.314   -0.060    0.032   -0.092    2.402  4.075  0.067 
 C9 #9      C4 #4       4.367   -0.057    0.027   -0.084   -1.618  4.075  0.067 
 C9 #9      C5 #5       3.841   -0.055    0.140   -0.196   -1.378  4.075  0.067 
 C9 #9      C6 #6       2.987    0.908    1.721   -0.813    1.689  3.938  0.068 
 C10 #10    C2 #2       3.537    0.132    0.542   -0.410   -2.192  4.193  0.068 
 C10 #10    C3 #3       3.611    0.068    0.426   -0.359    1.464  4.193  0.068 
 C10 #10    C4 #4       2.864    3.106    4.693   -1.586    1.840  4.193  0.068 
 C10 #10    C7 #7       2.879    2.125    3.380   -1.255    0.000  4.075  0.067 
 C11 #11    O1 #1       3.682   -0.050    0.132   -0.182    2.681  3.916  0.061 
 C11 #11    C2 #2       4.526   -0.057    0.025   -0.082   -2.291  4.193  0.068 
 C11 #11    C3 #3       4.196   -0.068    0.067   -0.135    1.683  4.193  0.068 
 C11 #11    C8 #8       2.893    2.017    3.235   -1.218    0.000  4.075  0.067 
 C12 #12    C6 #6       4.322   -0.059    0.031   -0.090    0.000  4.075  0.067 
 C12 #12    C9 #9       3.850   -0.056    0.136   -0.193    0.000  4.075  0.067 
 C12 #12    C11 #11     2.811    3.748    5.535   -1.787    0.000  4.193  0.068 
 C13 #13    C5 #5       2.740    4.784    6.885   -2.100   -1.875  4.193  0.068 
 C13 #13    C6 #6       3.791   -0.048    0.165   -0.213    1.303  4.075  0.067 
 C13 #13    C7 #7       4.271   -0.062    0.036   -0.098    0.000  4.075  0.067 
 C13 #13    C8 #8       3.833   -0.054    0.144   -0.199    0.000  4.075  0.067 
 N21 #14    C12 #12     3.637    0.010    0.320   -0.309    0.000  4.115  0.069 
 N21 #14    C13 #13     3.514    0.093    0.479   -0.387    9.391  4.115  0.069 
 O22 #15    O1 #1       3.474   -0.074    0.103   -0.178   10.290  3.559  0.076 
 O22 #15    C3 #3       2.886    1.416    2.403   -0.988    6.616  3.955  0.064 
 O22 #15    C12 #12     4.221   -0.056    0.028   -0.084    0.000  3.955  0.064 
 O22 #15    C13 #13     4.442   -0.046    0.014   -0.060   -5.382  3.955  0.064 
 O23 #16    O1 #1       2.617    1.517    2.624   -1.107   13.595  3.559  0.076 
 O23 #16    C3 #3       3.609   -0.031    0.203   -0.234    5.309  3.955  0.064 
 O23 #16    C12 #12     4.455   -0.045    0.014   -0.059    0.000  3.955  0.064 
 O23 #16    C13 #13     3.961   -0.064    0.063   -0.127   -6.027  3.955  0.064 
 H13 #17    O1 #1       3.303   -0.036    0.033   -0.069   -3.120  3.280  0.036 
 H13 #17    C4 #4       3.084    0.109    0.297   -0.188   -1.788  3.793  0.025 
 H13 #17    C13 #13     3.307    0.014    0.134   -0.120    1.558  3.793  0.025 
 H13 #17    N21 #14     2.972    0.131    0.348   -0.217   11.868  3.667  0.028 
 H13 #17    O22 #15     2.835    0.070    0.282   -0.211   -8.977  3.368  0.034 
 H14 #18    C3 #3       2.973    0.205    0.443   -0.239   -1.854  3.793  0.025 
 H14 #18    C10 #10     3.950   -0.023    0.015   -0.038   -1.787  3.793  0.025 
 H14 #18    C11 #11     3.431   -0.009    0.086   -0.094   -1.540  3.793  0.025 
 H14 #18    C13 #13     3.400   -0.004    0.096   -0.100    1.516  3.793  0.025 
 H14 #18    H13 #17     3.065   -0.021    0.014   -0.035    2.399  2.970  0.022 
 H15 #19    C6 #6       2.696    0.445    0.809   -0.365    1.952  3.599  0.028 
 H15 #19    C10 #10     3.434   -0.009    0.085   -0.094   -1.539  3.793  0.025 
 H15 #19    C12 #12     3.394   -0.003    0.098   -0.101    0.000  3.793  0.025 
 H15 #19    C13 #13     3.829   -0.024    0.022   -0.046    1.798  3.793  0.025 
 H15 #19    H14 #18     2.470    0.059    0.202   -0.143    2.223  2.970  0.022 
 H16 #20    C4 #4       4.061   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H16 #20    C5 #5       2.694    0.741    1.190   -0.448    0.000  3.793  0.025 
 H16 #20    C8 #8       3.443   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H16 #20    C10 #10     3.355    0.003    0.113   -0.109    0.000  3.793  0.025 
 H16 #20    H15 #19     2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H26 #21    C5 #5       2.874    0.333    0.629   -0.296    0.000  3.793  0.025 
 H26 #21    C8 #8       2.853    0.194    0.447   -0.253    0.000  3.599  0.028 
 H26 #21    C9 #9       3.543   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H26 #21    C10 #10     3.123    0.084    0.258   -0.174    0.000  3.793  0.025 
 H26 #21    H15 #19     2.893   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H17 #22    C9 #9       2.728    0.380    0.718   -0.338    0.000  3.599  0.028 
 H17 #22    C10 #10     3.136    0.078    0.247   -0.169    0.000  3.793  0.025 
 H17 #22    C11 #11     2.911    0.280    0.553   -0.273    0.000  3.793  0.025 
 H17 #22    H16 #20     2.407    0.102    0.270   -0.169    0.000  2.970  0.022 
 H17 #22    H26 #21     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H27 #23    C9 #9       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H27 #23    C10 #10     3.926   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H27 #23    C11 #11     3.470   -0.013    0.075   -0.088    0.000  3.793  0.025 
 H27 #23    H16 #20     2.533    0.030    0.152   -0.121    0.000  2.970  0.022 
 H27 #23    H26 #21     2.409    0.100    0.268   -0.168    0.000  2.970  0.022 
 H18 #24    C6 #6       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H18 #24    C10 #10     3.458   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H18 #24    C11 #11     3.941   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H18 #24    H17 #22     2.509    0.040    0.170   -0.129    0.000  2.970  0.022 
 H18 #24    H27 #23     2.469    0.060    0.203   -0.143    0.000  2.970  0.022 
 H28 #25    C6 #6       2.734    0.369    0.702   -0.333    0.000  3.599  0.028 
 H28 #25    C10 #10     2.893    0.305    0.590   -0.284    0.000  3.793  0.025 
 H28 #25    C11 #11     3.143    0.074    0.240   -0.167    0.000  3.793  0.025 
 H28 #25    H26 #21     2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H28 #25    H17 #22     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H28 #25    H27 #23     2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H19 #26    O1 #1       2.764    0.072    0.292   -0.220    0.000  3.280  0.036 
 H19 #26    C7 #7       3.444   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H19 #26    C11 #11     3.366    0.001    0.108   -0.107    0.000  3.793  0.025 
 H19 #26    C13 #13     2.744    0.599    0.998   -0.399    0.000  3.793  0.025 
 H19 #26    H18 #24     2.533    0.030    0.152   -0.121    0.000  2.970  0.022 
 H19 #26    H28 #25     2.418    0.093    0.258   -0.164    0.000  2.970  0.022 
 H29 #27    O1 #1       3.174   -0.035    0.055   -0.090    0.000  3.280  0.036 
 H29 #27    C6 #6       3.532   -0.028    0.036   -0.063    0.000  3.599  0.028 
 H29 #27    C7 #7       2.843    0.207    0.466   -0.259    0.000  3.599  0.028 
 H29 #27    C11 #11     3.126    0.083    0.256   -0.173    0.000  3.793  0.025 
 H29 #27    C13 #13     2.926    0.259    0.524   -0.264    0.000  3.793  0.025 
 H29 #27    H17 #22     2.628    0.003    0.099   -0.096    0.000  2.970  0.022 
 H29 #27    H18 #24     2.413    0.097    0.263   -0.166    0.000  2.970  0.022 
 H29 #27    H28 #25     3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUCMIZ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    SI1 #3       19    N1 #4         8
 C1 #5         1    C2 #6         1    H11 #7        5    H12 #8        5
 H21 #9        5    H22 #10       5    H23 #11       5    H1 #12        5
 H2 #13        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     SI1 #3      SI     N1 #4       NR  
 C1 #5       CR     C2 #6       CR     H11 #7      HC     H12 #8      HC  
 H21 #9      HC     H22 #10     HC     H23 #11     HC     H1 #12      HSI 
 H2 #13      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.370    CL2 #2    -0.370    SI1 #3     1.287    N1 #4     -0.887
 C1 #5      0.270    C2 #6      0.270    H11 #7     0.000    H12 #8     0.000
 H21 #9     0.000    H22 #10    0.000    H23 #11    0.000    H1 #12    -0.200
 H2 #13     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    SI1 #3     0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    H11 #7     0.000    H12 #8     0.000
 H21 #9     0.000    H22 #10    0.000    H23 #11    0.000    H1 #12     0.000
 H2 #13     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -25.93021
 
 Bond Stretching          0.43446
 Angle Bending            0.81429
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.09367
 Bond Torsion
     Rotatable Bonds     -0.16336
     Ring Bonds           0.00000
     Total Torsion       -0.16336
 Nonbonded
     vdW Repulsion       14.31164
     vdW Attraction      -8.05089
     Net vdW              6.26075
 Electrostatic          -33.18268
 
     RMS gradient =  4.58E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     SI1 #3        12   19     0      2.040    2.050   -0.010     0.021     2.838
 CL2 #2     SI1 #3        12   19     0      2.042    2.050   -0.008     0.015     2.838
 SI1 #3     N1 #4         19    8     0      1.722    1.700    0.022     0.145     4.254
 SI1 #3     H1 #12        19    5     0      1.481    1.485   -0.004     0.002     2.254
 N1 #4      C1 #5          8    1     0      1.469    1.451    0.018     0.108     5.084
 N1 #4      C2 #6          8    1     0      1.469    1.451    0.018     0.115     5.084
 C1 #5      H11 #7         1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #5      H12 #8         1    5     0      1.097    1.093    0.004     0.004     4.766
 C1 #5      H2 #13         1    5     0      1.097    1.093    0.004     0.006     4.766
 C2 #6      H21 #9         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #6      H22 #10        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #6      H23 #11        1    5     0      1.097    1.093    0.004     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     0.4345


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #3     CL2   12   19   12    0     106.357    104.597      1.760      0.059      0.879
 CL1  SI1 #3     N1    12   19    8    0     111.668    110.683      0.985      0.017      0.786
 CL1  SI1 #3     H1    12   19    5    0     109.535    106.756      2.779      0.074      0.446
 CL2  SI1 #3     N1    12   19    8    0     110.365    110.683     -0.318      0.002      0.786
 CL2  SI1 #3     H1    12   19    5    0     109.260    106.756      2.504      0.060      0.446
 N1   SI1 #3     H1     8   19    5    0     109.587    109.070      0.517      0.003      0.461
 SI1  N1 #4      C1    19    8    1    0     119.966    122.759     -2.793      0.136      0.779
 SI1  N1 #4      C2    19    8    1    0     120.779    122.759     -1.980      0.068      0.779
 C1   N1 #4      C2     1    8    1    0     108.392    107.018      1.374      0.045      1.090
 N1   C1 #5      H11    8    1    5    0     111.661    110.297      1.364      0.026      0.653
 N1   C1 #5      H12    8    1    5    0     111.222    110.297      0.925      0.012      0.653
 N1   C1 #5      H2     8    1    5    0     111.397    110.297      1.100      0.017      0.653
 H11  C1 #5      H12    5    1    5    0     108.323    108.836     -0.513      0.003      0.516
 H11  C1 #5      H2     5    1    5    0     108.130    108.836     -0.706      0.006      0.516
 H12  C1 #5      H2     5    1    5    0     105.867    108.836     -2.969      0.102      0.516
 N1   C2 #6      H21    8    1    5    0     111.133    110.297      0.836      0.010      0.653
 N1   C2 #6      H22    8    1    5    0     111.726    110.297      1.429      0.029      0.653
 N1   C2 #6      H23    8    1    5    0     111.643    110.297      1.346      0.026      0.653
 H21  C2 #6      H22    5    1    5    0     105.739    108.836     -3.097      0.111      0.516
 H21  C2 #6      H23    5    1    5    0     108.235    108.836     -0.601      0.004      0.516
 H22  C2 #6      H23    5    1    5    0     108.110    108.836     -0.726      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.8143


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #3     CL2   12   19   12    0     106.357      1.760     -0.010     -0.011      0.250
 CL2  SI1 #3     CL1   12   19   12    0     106.357      1.760     -0.008     -0.009      0.250
 CL1  SI1 #3     N1    12   19    8    0     111.668      0.985     -0.010     -0.006      0.250
 N1   SI1 #3     CL1    8   19   12    0     111.668      0.985      0.022      0.014      0.250
 CL1  SI1 #3     H1    12   19    5    0     109.535      2.779     -0.010     -0.011      0.150
 CL2  SI1 #3     N1    12   19    8    0     110.365     -0.318     -0.008      0.002      0.250
 N1   SI1 #3     CL2    8   19   12    0     110.365     -0.318      0.022     -0.004      0.250
 CL2  SI1 #3     H1    12   19    5    0     109.260      2.504     -0.008     -0.008      0.150
 N1   SI1 #3     H1     8   19    5    0     109.587      0.517      0.022      0.004      0.150
 SI1  N1 #4      C1    19    8    1    0     119.966     -2.793      0.022     -0.078      0.500
 C1   N1 #4      SI1    1    8   19    0     119.966     -2.793      0.018     -0.037      0.300
 SI1  N1 #4      C2    19    8    1    0     120.779     -1.980      0.022     -0.055      0.500
 C2   N1 #4      SI1    1    8   19    0     120.779     -1.980      0.018     -0.027      0.300
 C1   N1 #4      C2     1    8    1    0     108.392      1.374      0.018      0.019      0.312
 C2   N1 #4      C1     1    8    1    0     108.392      1.374      0.018      0.019      0.312
 N1   C1 #5      H11    8    1    5    0     111.661      1.364      0.018      0.021      0.358
 H11  C1 #5      N1     5    1    8    0     111.661      1.364      0.004      0.000      0.027
 N1   C1 #5      H12    8    1    5    0     111.222      0.925      0.018      0.015      0.358
 H12  C1 #5      N1     5    1    8    0     111.222      0.925      0.004      0.000      0.027
 N1   C1 #5      H2     8    1    5    0     111.397      1.100      0.018      0.017      0.358
 H2   C1 #5      N1     5    1    8    0     111.397      1.100      0.004      0.000      0.027
 H11  C1 #5      H12    5    1    5    0     108.323     -0.513      0.004     -0.001      0.115
 H12  C1 #5      H11    5    1    5    0     108.323     -0.513      0.004     -0.001      0.115
 H11  C1 #5      H2     5    1    5    0     108.130     -0.706      0.004     -0.001      0.115
 H2   C1 #5      H11    5    1    5    0     108.130     -0.706      0.004     -0.001      0.115
 H12  C1 #5      H2     5    1    5    0     105.867     -2.969      0.004     -0.003      0.115
 H2   C1 #5      H12    5    1    5    0     105.867     -2.969      0.004     -0.003      0.115
 N1   C2 #6      H21    8    1    5    0     111.133      0.836      0.018      0.014      0.358
 H21  C2 #6      N1     5    1    8    0     111.133      0.836      0.004      0.000      0.027
 N1   C2 #6      H22    8    1    5    0     111.726      1.429      0.018      0.023      0.358
 H22  C2 #6      N1     5    1    8    0     111.726      1.429      0.003      0.000      0.027
 N1   C2 #6      H23    8    1    5    0     111.643      1.346      0.018      0.022      0.358
 H23  C2 #6      N1     5    1    8    0     111.643      1.346      0.004      0.000      0.027
 H21  C2 #6      H22    5    1    5    0     105.739     -3.097      0.004     -0.003      0.115
 H22  C2 #6      H21    5    1    5    0     105.739     -3.097      0.003     -0.003      0.115
 H21  C2 #6      H23    5    1    5    0     108.235     -0.601      0.004     -0.001      0.115
 H23  C2 #6      H21    5    1    5    0     108.235     -0.601      0.004     -0.001      0.115
 H22  C2 #6      H23    5    1    5    0     108.110     -0.726      0.003     -0.001      0.115
 H23  C2 #6      H22    5    1    5    0     108.110     -0.726      0.004     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0937


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 SI1  N1   C1   C2 #6         19  8  1  1        33.432       0.000      0.000
 SI1  N1   C2   C1 #5         19  8  1  1       -33.748       0.000      0.000
 C1   N1   C2   SI1 #3         1  8  1 19        30.198       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  SI1 #3     N1 #4      C1       12  19   8   1     0    -165.520     0.031   0.000   0.000   0.225
 CL1  SI1 #3     N1 #4      C2       12  19   8   1     0      54.366     0.005   0.000   0.000   0.225
 CL2  SI1 #3     N1 #4      C1       12  19   8   1     0      76.400     0.039   0.000   0.000   0.225
 CL2  SI1 #3     N1 #4      C2       12  19   8   1     0     -63.714     0.002   0.000   0.000   0.225
 SI1  N1 #4      C1 #5      H11      19   8   1   5     0     -75.001    -0.207   0.000  -0.300   0.500
 SI1  N1 #4      C1 #5      H12      19   8   1   5     0     163.861     0.061   0.000  -0.300   0.500
 SI1  N1 #4      C1 #5      H2       19   8   1   5     0      46.011    -0.091   0.000  -0.300   0.500
 SI1  N1 #4      C2 #6      H21      19   8   1   5     0    -164.537     0.056   0.000  -0.300   0.500
 SI1  N1 #4      C2 #6      H22      19   8   1   5     0     -46.693    -0.101   0.000  -0.300   0.500
 SI1  N1 #4      C2 #6      H23      19   8   1   5     0      74.513    -0.210   0.000  -0.300   0.500
 C1   N1 #4      SI1 #3     H1        1   8  19   5     0     -43.968     0.037   0.000   0.000   0.225
 C1   N1 #4      C2 #6      H21       1   8   1   5     0      51.297     0.114   0.393  -0.385   0.562
 C1   N1 #4      C2 #6      H22       1   8   1   5     0     169.142     0.034   0.393  -0.385   0.562
 C1   N1 #4      C2 #6      H23       1   8   1   5     0     -69.653    -0.038   0.393  -0.385   0.562
 C2   N1 #4      SI1 #3     H1        1   8  19   5     0     175.918     0.003   0.000   0.000   0.225
 C2   N1 #4      C1 #5      H11       1   8   1   5     0      69.506    -0.038   0.393  -0.385   0.562
 C2   N1 #4      C1 #5      H12       1   8   1   5     0     -51.632     0.108   0.393  -0.385   0.562
 C2   N1 #4      C1 #5      H2        1   8   1   5     0    -169.481     0.032   0.393  -0.385   0.562

   TOTAL TORSION STRAIN ENERGY =    -0.1634


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -27.085     6.261    14.312    -8.051   -33.183    -0.163

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      CL1 #1      4.492   -0.099    0.032   -0.130   -5.479  4.017  0.136 
 C1 #5      CL2 #2      3.763   -0.107    0.309   -0.416   -6.527  4.017  0.136 
 C2 #6      CL1 #1      3.580   -0.007    0.570   -0.576   -6.857  4.017  0.136 
 C2 #6      CL2 #2      3.641   -0.052    0.464   -0.516   -6.743  4.017  0.136 
 H11 #7     CL2 #2      3.511   -0.045    0.106   -0.151    0.000  3.713  0.053 
 H11 #7     SI1 #3      3.154    0.669    1.156   -0.488    0.000  4.290  0.033 
 H11 #7     C2 #6       2.729    0.377    0.714   -0.337    0.000  3.599  0.028 
 H12 #8     SI1 #3      3.692    0.034    0.211   -0.177    0.000  4.290  0.033 
 H12 #8     C2 #6       2.577    0.770    1.255   -0.486    0.000  3.599  0.028 
 H21 #9     SI1 #3      3.700    0.031    0.206   -0.175    0.000  4.290  0.033 
 H21 #9     C1 #5       2.574    0.782    1.273   -0.490    0.000  3.599  0.028 
 H21 #9     H11 #7      3.020   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H21 #9     H12 #8      2.280    0.245    0.484   -0.240    0.000  2.970  0.022 
 H22 #10    CL1 #1      3.069    0.166    0.528   -0.362    0.000  3.713  0.053 
 H22 #10    CL2 #2      3.884   -0.049    0.029   -0.078    0.000  3.713  0.053 
 H22 #10    SI1 #3      2.959    1.380    2.113   -0.733    0.000  4.290  0.033 
 H22 #10    C1 #5       3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H23 #11    CL1 #1      4.126   -0.039    0.013   -0.053    0.000  3.713  0.053 
 H23 #11    CL2 #2      3.365   -0.020    0.180   -0.200    0.000  3.713  0.053 
 H23 #11    SI1 #3      3.164    0.643    1.122   -0.478    0.000  4.290  0.033 
 H23 #11    C1 #5       2.730    0.375    0.711   -0.336    0.000  3.599  0.028 
 H23 #11    H11 #7      2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H23 #11    H12 #8      3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H1 #12     C1 #5       3.119    0.021    0.164   -0.143   -4.244  3.599  0.028 
 H2 #13     CL2 #2      4.077   -0.041    0.016   -0.057    0.000  3.713  0.053 
 H2 #13     SI1 #3      2.933    1.514    2.290   -0.776    0.000  4.290  0.033 
 H2 #13     C2 #6       3.350   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H2 #13     H1 #12      2.726   -0.012    0.063   -0.075    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUCMUL

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           9
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        66    C1 #3        78    C2 #4        63
 H2 #5         5    C1B #6       78    C2B #7       63    N1B #8       66
 S1B #9       44    H2B #10       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5B    C1 #3       C5     C2 #4       C5A 
 H2 #5       HC     C1B #6      C5     C2B #7      C5A    N1B #8      N5B 
 S1B #9      STHI   H2B #10     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.109    N1 #2     -0.637    C1 #3      0.368    C2 #4      0.228
 H2 #5      0.150    C1B #6     0.368    C2B #7     0.228    N1B #8    -0.637
 S1B #9    -0.109    H2B #10    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 H2 #5      0.000    C1B #6     0.000    C2B #7     0.000    N1B #8     0.000
 S1B #9     0.000    H2B #10    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.31930
 
 Bond Stretching          0.15825
 Angle Bending            2.02389
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.01791
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        2.37437
     vdW Attraction      -2.93938
     Net vdW             -0.56500
 Electrostatic           16.72008
 
     RMS gradient =  1.26E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         44   78     0      1.735    1.734    0.001     0.000     3.711
 S1 #1      C2 #4         44   63     0      1.731    1.717    0.014     0.048     3.589
 N1 #2      C1 #3         66   78     0      1.363    1.360    0.003     0.005     6.385
 N1 #2      C2B #7        66   63     0      1.318    1.313    0.005     0.016     8.326
 C1 #3      C1B #6        78   78     0      1.369    1.374   -0.005     0.011     5.573
 C2 #4      H2 #5         63    5     0      1.083    1.080    0.003     0.004     5.531
 C2 #4      N1B #8        63   66     0      1.318    1.313    0.005     0.016     8.326
 C1B #6     N1B #8        78   66     0      1.363    1.360    0.003     0.005     6.385
 C1B #6     S1B #9        78   44     0      1.735    1.734    0.001     0.000     3.711
 C2B #7     S1B #9        63   44     0      1.731    1.717    0.014     0.048     3.589
 C2B #7     H2B #10       63    5     0      1.083    1.080    0.003     0.004     5.531

      TOTAL BOND STRAIN ENERGY =     0.1582


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    78   44   63    0      87.608     86.270      1.338      0.068      1.738
 C1   N1 #2      C2B   78   66   63    0     107.765    105.365      2.400      0.166      1.339
 S1   C1 #3      N1    44   78   66    0     132.878    134.701     -1.823      0.060      0.816
 S1   C1 #3      C1B   44   78   78    0     109.565    111.702     -2.137      0.111      1.089
 N1   C1 #3      C1B   66   78   78    0     117.556    118.376     -0.820      0.015      1.030
 S1   C2 #4      H2    44   63    5    0     120.408    126.141     -5.733      0.294      0.393
 S1   C2 #4      N1B   44   63   66    0     117.506    114.516      2.990      0.164      0.854
 H2   C2 #4      N1B    5   63   66    0     122.086    125.134     -3.048      0.134      0.643
 C1   C1B #6     N1B   78   78   66    0     117.556    118.376     -0.820      0.015      1.030
 C1   C1B #6     S1B   78   78   44    0     109.565    111.702     -2.137      0.111      1.089
 N1B  C1B #6     S1B   66   78   44    0     132.878    134.701     -1.823      0.060      0.816
 N1   C2B #7     S1B   66   63   44    0     117.506    114.516      2.990      0.164      0.854
 N1   C2B #7     H2B   66   63    5    0     122.086    125.134     -3.048      0.134      0.643
 S1B  C2B #7     H2B   44   63    5    0     120.408    126.141     -5.733      0.294      0.393
 C2   N1B #8     C1B   63   66   78    0     107.765    105.365      2.400      0.166      1.339
 C1B  S1B #9     C2B   78   44   63    0      87.608     86.270      1.338      0.068      1.738

     TOTAL ANGLE STRAIN ENERGY =     2.0239


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    78   44   63    0      87.608      1.338      0.001      0.001      0.300
 C2   S1 #1      C1    63   44   78    0      87.608      1.338      0.014      0.014      0.300
 C1   N1 #2      C2B   78   66   63    0     107.765      2.400      0.003      0.006      0.300
 C2B  N1 #2      C1    63   66   78    0     107.765      2.400      0.005      0.010      0.300
 S1   C1 #3      N1    44   78   66    0     132.878     -1.823      0.001     -0.003      0.500
 N1   C1 #3      S1    66   78   44    0     132.878     -1.823      0.003     -0.005      0.300
 S1   C1 #3      C1B   44   78   78    0     109.565     -2.137      0.001     -0.003      0.500
 C1B  C1 #3      S1    78   78   44    0     109.565     -2.137     -0.005      0.008      0.300
 N1   C1 #3      C1B   66   78   78    0     117.556     -0.820      0.003     -0.002      0.300
 C1B  C1 #3      N1    78   78   66    0     117.556     -0.820     -0.005      0.003      0.300
 S1   C2 #4      H2    44   63    5    0     120.408     -5.733      0.014     -0.089      0.446
 H2   C2 #4      S1     5   63   44    0     120.408     -5.733      0.003      0.001     -0.015
 S1   C2 #4      N1B   44   63   66    0     117.506      2.990      0.014      0.056      0.542
 N1B  C2 #4      S1    66   63   44    0     117.506      2.990      0.005      0.014      0.365
 H2   C2 #4      N1B    5   63   66    0     122.086     -3.048      0.003     -0.003      0.110
 N1B  C2 #4      H2    66   63    5    0     122.086     -3.048      0.005     -0.019      0.464
 C1   C1B #6     N1B   78   78   66    0     117.556     -0.820     -0.005      0.003      0.300
 N1B  C1B #6     C1    66   78   78    0     117.556     -0.820      0.003     -0.002      0.300
 C1   C1B #6     S1B   78   78   44    0     109.565     -2.137     -0.005      0.008      0.300
 S1B  C1B #6     C1    44   78   78    0     109.565     -2.137      0.001     -0.003      0.500
 N1B  C1B #6     S1B   66   78   44    0     132.878     -1.823      0.003     -0.005      0.300
 S1B  C1B #6     N1B   44   78   66    0     132.878     -1.823      0.001     -0.003      0.500
 N1   C2B #7     S1B   66   63   44    0     117.506      2.990      0.005      0.014      0.365
 S1B  C2B #7     N1    44   63   66    0     117.506      2.990      0.014      0.056      0.542
 N1   C2B #7     H2B   66   63    5    0     122.086     -3.048      0.005     -0.019      0.464
 H2B  C2B #7     N1     5   63   66    0     122.086     -3.048      0.003     -0.003      0.110
 S1B  C2B #7     H2B   44   63    5    0     120.408     -5.733      0.014     -0.089      0.446
 H2B  C2B #7     S1B    5   63   44    0     120.408     -5.733      0.003      0.001     -0.015
 C2   N1B #8     C1B   63   66   78    0     107.765      2.400      0.005      0.010      0.300
 C1B  N1B #8     C2    78   66   63    0     107.765      2.400      0.003      0.006      0.300
 C1B  S1B #9     C2B   78   44   63    0      87.608      1.338      0.001      0.001      0.300
 C2B  S1B #9     C1B   63   44   78    0      87.608      1.338      0.014      0.014      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0179


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   C1B #6        44 78 66 78         0.000       0.000      0.045
 S1   C1   C1B  N1 #2         44 78 78 66         0.000       0.000      0.045
 N1   C1   C1B  S1 #1         66 78 78 44         0.000       0.000      0.045
 S1   C2   H2   N1B #8        44 63  5 66         0.000       0.000      0.055
 S1   C2   N1B  H2 #5         44 63 66  5         0.000       0.000      0.055
 H2   C2   N1B  S1 #1          5 63 66 44         0.000       0.000      0.055
 C1   C1B  N1B  S1B #9        78 78 66 44         0.000       0.000      0.045
 C1   C1B  S1B  N1B #8        78 78 44 66         0.000       0.000      0.045
 N1B  C1B  S1B  C1 #3         66 78 44 78         0.000       0.000      0.045
 N1   C2B  S1B  H2B #10       66 63 44  5         0.000       0.000      0.055
 N1   C2B  H2B  S1B #9        66 63  5 44         0.000       0.000      0.055
 S1B  C2B  H2B  N1 #2         44 63  5 66         0.000       0.000      0.055

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #3      N1 #2      C2B      44  78  66  63     0     180.000     0.000   0.000   6.000   0.000
 S1   C1 #3      C1B #6     N1B      44  78  78  66     0       0.000     0.000   0.000   7.000   0.000
 S1   C1 #3      C1B #6     S1B      44  78  78  44     0    -180.000     0.000   0.000   7.000   0.000
 S1   C2 #4      N1B #8     C1B      44  63  66  78     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #3      S1 #1      C2       66  78  44  63     0     180.000     0.000   0.000   2.846   0.000
 N1   C1 #3      C1B #6     N1B      66  78  78  66     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #3      C1B #6     S1B      66  78  78  44     0       0.000     0.000   0.000   7.000   0.000
 N1   C2B #7     S1B #9     C1B      66  63  44  78     0       0.000     0.000   0.000   7.000   0.000
 C1   S1 #1      C2 #4      H2       78  44  63   5     0     180.000     0.000   0.000   7.000   0.000
 C1   S1 #1      C2 #4      N1B      78  44  63  66     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #2      C2B #7     S1B      78  66  63  44     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #2      C2B #7     H2B      78  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C1B #6     N1B #8     C2       78  78  66  63     0       0.000     0.000   0.000   6.000   0.000
 C1   C1B #6     S1B #9     C2B      78  78  44  63     0       0.000     0.000   0.000   2.846   0.000
 C2   S1 #1      C1 #3      C1B      63  44  78  78     0       0.000     0.000   0.000   2.846   0.000
 C2   N1B #8     C1B #6     S1B      63  66  78  44     0    -180.000     0.000   0.000   6.000   0.000
 H2   C2 #4      N1B #8     C1B       5  63  66  78     0    -180.000     0.000   0.000   7.000   0.000
 C1B  C1 #3      N1 #2      C2B      78  78  66  63     0       0.000     0.000   0.000   6.000   0.000
 C1B  S1B #9     C2B #7     H2B      78  44  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C2B  S1B #9     C1B #6     N1B      63  44  78  66     0    -180.000     0.000   0.000   2.846   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.155    -0.565     2.374    -2.939    16.720     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #2       3.762   -0.056    0.118   -0.174   -9.494  3.955  0.063 
 H2 #5      C1 #3       3.462   -0.012    0.077   -0.089    3.914  3.793  0.025 
 C1B #6     H2 #5       3.201    0.047    0.195   -0.148    4.229  3.793  0.025 
 C2B #7     S1 #1       3.881   -0.049    0.461   -0.510   -1.575  4.286  0.134 
 C2B #7     C2 #4       4.362   -0.064    0.041   -0.105    3.916  4.193  0.068 
 N1B #8     N1 #2       3.572   -0.072    0.085   -0.157   27.908  3.620  0.072 
 N1B #8     C2B #7      3.762   -0.056    0.118   -0.174   -9.494  3.955  0.063 
 S1B #9     S1 #1       4.135   -0.230    0.538   -0.769    0.707  4.369  0.268 
 S1B #9     C2 #4       3.881   -0.049    0.461   -0.510   -1.575  4.286  0.134 
 H2B #10    C1 #3       3.201    0.047    0.195   -0.148    4.229  3.793  0.025 
 H2B #10    C1B #6      3.462   -0.012    0.077   -0.089    3.914  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUCTIG01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3        32    N1 #4        45
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O3N    O2 #2       O3N    O3 #3       O3N    N1 #4       NO3 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.687    O2 #2     -0.687    O3 #3     -0.687    N1 #4      1.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.333    O2 #2     -0.333    O3 #3     -0.333    N1 #4      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.41462
 
 Bond Stretching          0.16832
 Angle Bending            6.57992
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.33361
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  4.98E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #4         32   45     0      1.242    1.233    0.009     0.056     9.420
 O2 #2      N1 #4         32   45     0      1.242    1.233    0.009     0.056     9.420
 O3 #3      N1 #4         32   45     0      1.242    1.233    0.009     0.056     9.420

      TOTAL BOND STRAIN ENERGY =     0.1683


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #4      O2    32   45   32    0     120.000    128.036     -8.036      2.193      1.467
 O1   N1 #4      O3    32   45   32    0     120.000    128.036     -8.036      2.193      1.467
 O2   N1 #4      O3    32   45   32    0     120.000    128.036     -8.036      2.193      1.467

     TOTAL ANGLE STRAIN ENERGY =     6.5799


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #4      O2    32   45   32    0     120.000     -8.036      0.009     -0.056      0.300
 O2   N1 #4      O1    32   45   32    0     120.000     -8.036      0.009     -0.056      0.300
 O1   N1 #4      O3    32   45   32    0     120.000     -8.036      0.009     -0.056      0.300
 O3   N1 #4      O1    32   45   32    0     120.000     -8.036      0.009     -0.056      0.300
 O2   N1 #4      O3    32   45   32    0     120.000     -8.036      0.009     -0.056      0.300
 O3   N1 #4      O2    32   45   32    0     120.000     -8.036      0.009     -0.056      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3336


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   O3 #3         32 45 32 32         0.000       0.000      0.150
 O1   N1   O3   O2 #2         32 45 32 32         0.000       0.000      0.150
 O2   N1   O3   O1 #1         32 45 32 32         0.000       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUCWIJ

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           9
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          17
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    C2 #2         3    N3 #3         9    C4 #4        63
 C5 #5        64    C6 #6         3    N7 #7        66    C8 #8        63
 N9 #9        39    C1 #10        1    N6 #11        9    C1_ #12       1
 C2_ #13       1    C3_ #14       1    C4_ #15       1    C5_ #16       1
 O4_ #17       6    O2_ #18       6    O3_ #19       6    O5_ #20       6
 H21 #21       5    H81 #22       5    H61 #23      27    H1_ #24       5
 H2_ #25       5    H3_ #26       5    H4_ #27       5    H5_ #28       5
 H51_ #29      5    H1 #30        5    H2 #31        5    H3 #32        5
 H22 #33      21    H32 #34      21    H52 #35      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=N   C2 #2       C=N    N3 #3       N=C    C4 #4       C5A 
 C5 #5       C5B    C6 #6       C=N    N7 #7       N5B    C8 #8       C5A 
 N9 #9       NPYL   C1 #10      CR     N6 #11      N=C    C1_ #12     CR  
 C2_ #13     CR     C3_ #14     CR     C4_ #15     CR     C5_ #16     CR  
 O4_ #17     OR     O2_ #18     OR     O3_ #19     OR     O5_ #20     OR  
 H21 #21     HC     H81 #22     HC     H61 #23     HN=C   H1_ #24     HC  
 H2_ #25     HC     H3_ #26     HC     H4_ #27     HC     H5_ #28     HC  
 H51_ #29    HC     H1 #30      HC     H2 #31      HC     H3 #32      HC  
 H22 #33     HOR    H32 #34     HOR    H52 #35     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.469    C2 #2      0.440    N3 #3     -0.576    C4 #4     -0.026
 C5 #5      0.141    C6 #6      0.586    N7 #7     -0.565    C8 #8      0.037
 N9 #9      0.048    C1 #10     0.369    N6 #11    -0.850    C1_ #12    0.536
 C2_ #13    0.280    C3_ #14    0.280    C4_ #15    0.280    C5_ #16    0.280
 O4_ #17   -0.560    O2_ #18   -0.680    O3_ #19   -0.680    O5_ #20   -0.680
 H21 #21    0.060    H81 #22    0.150    H61 #23    0.400    H1_ #24    0.000
 H2_ #25    0.000    H3_ #26    0.000    H4_ #27    0.000    H5_ #28    0.000
 H51_ #29   0.000    H1 #30     0.000    H2 #31     0.000    H3 #32     0.000
 H22 #33    0.400    H32 #34    0.400    H52 #35    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    C1 #10     0.000    N6 #11     0.000    C1_ #12    0.000
 C2_ #13    0.000    C3_ #14    0.000    C4_ #15    0.000    C5_ #16    0.000
 O4_ #17    0.000    O2_ #18    0.000    O3_ #19    0.000    O5_ #20    0.000
 H21 #21    0.000    H81 #22    0.000    H61 #23    0.000    H1_ #24    0.000
 H2_ #25    0.000    H3_ #26    0.000    H4_ #27    0.000    H5_ #28    0.000
 H51_ #29   0.000    H1 #30     0.000    H2 #31     0.000    H3 #32     0.000
 H22 #33    0.000    H32 #34    0.000    H52 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     71.19690
 
 Bond Stretching          2.44905
 Angle Bending            9.96137
 Out-of-Plane Bending     0.00284
 Stretch-Bend             0.17486
 Bond Torsion
     Rotatable Bonds      2.66482
     Ring Bonds          11.01652
     Total Torsion       13.68133
 Nonbonded
     vdW Repulsion       65.66212
     vdW Attraction     -39.64857
     Net vdW             26.01355
 Electrostatic           18.91390
 
     RMS gradient =  3.68E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         40    3     0      1.395    1.370    0.025     0.260     6.110
 N1 #1      C6 #6         40    3     0      1.391    1.370    0.021     0.190     6.110
 N1 #1      C1 #10        40    1     0      1.456    1.446    0.010     0.035     4.922
 C2 #2      N3 #3          3    9     0      1.307    1.290    0.017     0.212    10.077
 C2 #2      H21 #21        3    5     0      1.103    1.101    0.002     0.002     4.650
 N3 #3      C4 #4          9   63     1      1.360    1.345    0.015     0.107     6.824
 C4 #4      C5 #5         63   64     0      1.382    1.377    0.005     0.011     7.118
 C4 #4      N9 #9         63   39     0      1.368    1.364    0.004     0.006     6.301
 C5 #5      C6 #6         64    3     1      1.451    1.431    0.020     0.146     5.288
 C5 #5      N7 #7         64   66     0      1.370    1.369    0.001     0.001     4.456
 C6 #6      N6 #11         3    9     0      1.291    1.290    0.001     0.001    10.077
 N7 #7      C8 #8         66   63     0      1.318    1.313    0.005     0.015     8.326
 C8 #8      N9 #9         63   39     0      1.376    1.364    0.012     0.066     6.301
 C8 #8      H81 #22       63    5     0      1.083    1.080    0.003     0.004     5.531
 N9 #9      C1_ #12       39    1     0      1.449    1.445    0.004     0.006     6.114
 C1 #10     H1 #30         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #10     H2 #31         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #10     H3 #32         1    5     0      1.095    1.093    0.002     0.002     4.766
 N6 #11     H61 #23        9   27     0      1.034    1.026    0.008     0.026     6.230
 C1_ #12    C2_ #13        1    1     0      1.528    1.508    0.020     0.122     4.258
 C1_ #12    O4_ #17        1    6     0      1.439    1.418    0.021     0.151     5.047
 C1_ #12    H1_ #24        1    5     0      1.098    1.093    0.005     0.007     4.766
 C2_ #13    C3_ #14        1    1     0      1.520    1.508    0.012     0.043     4.258
 C2_ #13    O2_ #18        1    6     0      1.431    1.418    0.013     0.064     5.047
 C2_ #13    H2_ #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3_ #14    C4_ #15        1    1     0      1.531    1.508    0.023     0.154     4.258
 C3_ #14    O3_ #19        1    6     0      1.439    1.418    0.021     0.150     5.047
 C3_ #14    H3_ #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4_ #15    C5_ #16        1    1     0      1.530    1.508    0.022     0.146     4.258
 C4_ #15    O4_ #17        1    6     0      1.451    1.418    0.033     0.377     5.047
 C4_ #15    H4_ #27        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5_ #16    O5_ #20        1    6     0      1.424    1.418    0.006     0.011     5.047
 C5_ #16    H5_ #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5_ #16    H51_ #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 O2_ #18    H22 #33        6   21     0      0.976    0.972    0.004     0.009     7.794
 O3_ #19    H32 #34        6   21     0      0.980    0.972    0.008     0.038     7.794
 O5_ #20    H52 #35        6   21     0      0.984    0.972    0.012     0.077     7.794

      TOTAL BOND STRAIN ENERGY =     2.4491


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   40    3    0     123.143    128.240     -5.097      0.521      0.883
 C2   N1 #1      C1     3   40    1    0     119.830    118.319      1.511      0.050      1.007
 C6   N1 #1      C1     3   40    1    0     117.014    118.319     -1.305      0.038      1.007
 N1   C2 #2      N3    40    3    9    0     127.362    128.078     -0.716      0.010      0.844
 N1   C2 #2      H21   40    3    5    0     113.744    111.684      2.060      0.088      0.959
 N3   C2 #2      H21    9    3    5    0     118.893    119.491     -0.598      0.005      0.623
 C2   N3 #3      C4     3    9   63    1     110.496    109.989      0.507      0.007      1.247
 N3   C4 #4      C5     9   63   64    1     128.329    134.237     -5.908      0.641      0.804
 N3   C4 #4      N9     9   63   39    1     127.177    121.741      5.436      0.666      1.068
 C5   C4 #4      N9    64   63   39    0     104.493    107.255     -2.762      0.139      0.813
 C4   C5 #5      C6    63   64    3    1     119.756    124.890     -5.134      0.496      0.828
 C4   C5 #5      N7    63   64   66    0     112.042    111.621      0.421      0.004      1.038
 C6   C5 #5      N7     3   64   66    1     128.200    121.821      6.379      0.809      0.949
 N1   C6 #6      C5    40    3   64    1     110.912    110.889      0.023      0.000      1.145
 N1   C6 #6      N6    40    3    9    0     128.803    128.078      0.725      0.010      0.844
 C5   C6 #6      N6    64    3    9    1     120.285    117.060      3.225      0.235      1.053
 C5   N7 #7      C8    64   66   63    0     103.964    103.779      0.185      0.001      1.206
 N7   C8 #8      N9    66   63   39    0     112.394    110.865      1.529      0.051      1.012
 N7   C8 #8      H81   66   63    5    0     125.173    125.134      0.039      0.000      0.643
 N9   C8 #8      H81   39   63    5    0     122.433    121.127      1.306      0.023      0.617
 C4   N9 #9      C8    63   39   63    0     107.097    109.599     -2.502      0.161      1.152
 C4   N9 #9      C1_   63   39    1    0     128.251    123.380      4.871      0.429      0.854
 C8   N9 #9      C1_   63   39    1    0     124.626    123.380      1.246      0.029      0.854
 N1   C1 #10     H1    40    1    5    0     110.345    109.870      0.475      0.004      0.719
 N1   C1 #10     H2    40    1    5    0     110.566    109.870      0.696      0.008      0.719
 N1   C1 #10     H3    40    1    5    0     112.145    109.870      2.275      0.080      0.719
 H1   C1 #10     H2     5    1    5    0     108.763    108.836     -0.073      0.000      0.516
 H1   C1 #10     H3     5    1    5    0     107.599    108.836     -1.237      0.017      0.516
 H2   C1 #10     H3     5    1    5    0     107.290    108.836     -1.546      0.027      0.516
 C6   N6 #11     H61    3    9   27    0     107.063    108.779     -1.716      0.053      0.818
 N9   C1_ #12    C2_   39    1    1    0     114.143    109.170      4.973      0.485      0.927
 N9   C1_ #12    O4_   39    1    6    0     109.556    106.464      3.092      0.305      1.485
 N9   C1_ #12    H1_   39    1    5    0     107.228    106.299      0.929      0.015      0.811
 C2_  C1_ #12    O4_    1    1    6    0     107.208    108.133     -0.925      0.019      0.992
 C2_  C1_ #12    H1_    1    1    5    0     110.811    110.549      0.262      0.001      0.636
 O4_  C1_ #12    H1_    6    1    5    0     107.731    108.577     -0.846      0.012      0.781
 C1_  C2_ #13    C3_    1    1    1    0     100.299    109.608     -9.309      1.722      0.851
 C1_  C2_ #13    O2_    1    1    6    0     113.831    108.133      5.698      0.678      0.992
 C1_  C2_ #13    H2_    1    1    5    0     112.972    110.549      2.423      0.080      0.636
 C3_  C2_ #13    O2_    1    1    6    0     110.563    108.133      2.430      0.126      0.992
 C3_  C2_ #13    H2_    1    1    5    0     110.358    110.549     -0.191      0.001      0.636
 O2_  C2_ #13    H2_    6    1    5    0     108.604    108.577      0.027      0.000      0.781
 C2_  C3_ #14    C4_    1    1    1    0     103.515    109.608     -6.093      0.722      0.851
 C2_  C3_ #14    O3_    1    1    6    0     108.614    108.133      0.481      0.005      0.992
 C2_  C3_ #14    H3_    1    1    5    0     113.706    110.549      3.157      0.136      0.636
 C4_  C3_ #14    O3_    1    1    6    0     109.556    108.133      1.423      0.044      0.992
 C4_  C3_ #14    H3_    1    1    5    0     114.313    110.549      3.764      0.192      0.636
 O3_  C3_ #14    H3_    6    1    5    0     107.010    108.577     -1.567      0.042      0.781
 C3_  C4_ #15    C5_    1    1    1    0     113.501    109.608      3.893      0.275      0.851
 C3_  C4_ #15    O4_    1    1    6    0     107.173    108.133     -0.960      0.020      0.992
 C3_  C4_ #15    H4_    1    1    5    0     111.428    110.549      0.879      0.011      0.636
 C5_  C4_ #15    O4_    1    1    6    0     108.505    108.133      0.372      0.003      0.992
 C5_  C4_ #15    H4_    1    1    5    0     109.071    110.549     -1.478      0.031      0.636
 O4_  C4_ #15    H4_    6    1    5    0     106.897    108.577     -1.680      0.049      0.781
 C4_  C5_ #16    O5_    1    1    6    0     111.875    108.133      3.742      0.297      0.992
 C4_  C5_ #16    H5_    1    1    5    0     110.193    110.549     -0.356      0.002      0.636
 C4_  C5_ #16    H51_   1    1    5    0     110.847    110.549      0.298      0.001      0.636
 O5_  C5_ #16    H5_    6    1    5    0     107.546    108.577     -1.031      0.018      0.781
 O5_  C5_ #16    H51_   6    1    5    0     107.739    108.577     -0.838      0.012      0.781
 H5_  C5_ #16    H51_   5    1    5    0     108.508    108.836     -0.328      0.001      0.516
 C1_  O4_ #17    C4_    1    6    1    0     107.602    106.926      0.676      0.012      1.197
 C2_  O2_ #18    H22    1    6   21    0     106.983    106.503      0.480      0.004      0.793
 C3_  O3_ #19    H32    1    6   21    0     104.983    106.503     -1.520      0.041      0.793
 C5_  O5_ #20    H52    1    6   21    0     106.681    106.503      0.178      0.001      0.793

     TOTAL ANGLE STRAIN ENERGY =     9.9614


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   40    3    0     123.143     -5.097      0.025     -0.096      0.300
 C6   N1 #1      C2     3   40    3    0     123.143     -5.097      0.021     -0.082      0.300
 C2   N1 #1      C1     3   40    1    0     119.830      1.511      0.025      0.028      0.300
 C1   N1 #1      C2     1   40    3    0     119.830      1.511      0.010      0.011      0.300
 C6   N1 #1      C1     3   40    1    0     117.014     -1.305      0.021     -0.021      0.300
 C1   N1 #1      C6     1   40    3    0     117.014     -1.305      0.010     -0.010      0.300
 N1   C2 #2      N3    40    3    9    0     127.362     -0.716      0.025     -0.012      0.260
 N3   C2 #2      N1     9    3   40    0     127.362     -0.716      0.017     -0.021      0.680
 N1   C2 #2      H21   40    3    5    0     113.744      2.060      0.025      0.088      0.685
 H21  C2 #2      N1     5    3   40    0     113.744      2.060      0.002      0.001      0.087
 N3   C2 #2      H21    9    3    5    0     118.893     -0.598      0.017     -0.017      0.669
 H21  C2 #2      N3     5    3    9    0     118.893     -0.598      0.002      0.000      0.037
 C2   N3 #3      C4     3    9   63    2     110.496      0.507      0.017      0.007      0.300
 C4   N3 #3      C2    63    9    3    2     110.496      0.507      0.015      0.006      0.300
 N3   C4 #4      C5     9   63   64    1     128.329     -5.908      0.015     -0.067      0.300
 C5   C4 #4      N3    64   63    9    1     128.329     -5.908      0.005     -0.021      0.300
 N3   C4 #4      N9     9   63   39    1     127.177      5.436      0.015      0.061      0.300
 N9   C4 #4      N3    39   63    9    1     127.177      5.436      0.004      0.015      0.300
 C5   C4 #4      N9    64   63   39    0     104.493     -2.762      0.005     -0.013      0.409
 N9   C4 #4      C5    39   63   64    0     104.493     -2.762      0.004     -0.011      0.422
 C4   C5 #5      C6    63   64    3    1     119.756     -5.134      0.005     -0.018      0.300
 C6   C5 #5      C4     3   64   63    1     119.756     -5.134      0.020     -0.077      0.300
 C4   C5 #5      N7    63   64   66    0     112.042      0.421      0.005      0.001      0.171
 N7   C5 #5      C4    66   64   63    0     112.042      0.421      0.001      0.000      0.078
 C6   C5 #5      N7     3   64   66    1     128.200      6.379      0.020      0.096      0.300
 N7   C5 #5      C6    66   64    3    1     128.200      6.379      0.001      0.007      0.300
 N1   C6 #6      C5    40    3   64    2     110.912      0.023      0.021      0.000      0.300
 C5   C6 #6      N1    64    3   40    2     110.912      0.023      0.020      0.000      0.300
 N1   C6 #6      N6    40    3    9    0     128.803      0.725      0.021      0.010      0.260
 N6   C6 #6      N1     9    3   40    0     128.803      0.725      0.001      0.001      0.680
 C5   C6 #6      N6    64    3    9    2     120.285      3.225      0.020      0.049      0.300
 N6   C6 #6      C5     9    3   64    2     120.285      3.225      0.001      0.003      0.300
 C5   N7 #7      C8    64   66   63    0     103.964      0.185      0.001      0.000     -0.173
 C8   N7 #7      C5    63   66   64    0     103.964      0.185      0.005      0.000      0.213
 N7   C8 #8      N9    66   63   39    0     112.394      1.529      0.005      0.010      0.525
 N9   C8 #8      N7    39   63   66    0     112.394      1.529      0.012      0.020      0.436
 N7   C8 #8      H81   66   63    5    0     125.173      0.039      0.005      0.000      0.464
 H81  C8 #8      N7     5   63   66    0     125.173      0.039      0.003      0.000      0.110
 N9   C8 #8      H81   39   63    5    0     122.433      1.306      0.012      0.026      0.654
 H81  C8 #8      N9     5   63   39    0     122.433      1.306      0.003      0.000      0.009
 C4   N9 #9      C8    63   39   63    0     107.097     -2.502      0.004     -0.011      0.469
 C8   N9 #9      C4    63   39   63    0     107.097     -2.502      0.012     -0.036      0.469
 C4   N9 #9      C1_   63   39    1    0     128.251      4.871      0.004      0.022      0.500
 C1_  N9 #9      C4     1   39   63    0     128.251      4.871      0.004      0.015      0.313
 C8   N9 #9      C1_   63   39    1    0     124.626      1.246      0.012      0.019      0.500
 C1_  N9 #9      C8     1   39   63    0     124.626      1.246      0.004      0.004      0.313
 N1   C1 #10     H1    40    1    5    0     110.345      0.475      0.010      0.004      0.335
 H1   C1 #10     N1     5    1   40    0     110.345      0.475      0.002      0.000      0.023
 N1   C1 #10     H2    40    1    5    0     110.566      0.696      0.010      0.006      0.335
 H2   C1 #10     N1     5    1   40    0     110.566      0.696      0.002      0.000      0.023
 N1   C1 #10     H3    40    1    5    0     112.145      2.275      0.010      0.019      0.335
 H3   C1 #10     N1     5    1   40    0     112.145      2.275      0.002      0.000      0.023
 H1   C1 #10     H2     5    1    5    0     108.763     -0.073      0.002      0.000      0.115
 H2   C1 #10     H1     5    1    5    0     108.763     -0.073      0.002      0.000      0.115
 H1   C1 #10     H3     5    1    5    0     107.599     -1.237      0.002     -0.001      0.115
 H3   C1 #10     H1     5    1    5    0     107.599     -1.237      0.002     -0.001      0.115
 H2   C1 #10     H3     5    1    5    0     107.290     -1.546      0.002     -0.001      0.115
 H3   C1 #10     H2     5    1    5    0     107.290     -1.546      0.002     -0.001      0.115
 C6   N6 #11     H61    3    9   27    0     107.063     -1.716      0.001     -0.002      0.464
 H61  N6 #11     C6    27    9    3    0     107.063     -1.716      0.008     -0.007      0.222
 N9   C1_ #12    C2_   39    1    1    0     114.143      4.973      0.004      0.028      0.595
 C2_  C1_ #12    N9     1    1   39    0     114.143      4.973      0.020      0.037      0.144
 N9   C1_ #12    O4_   39    1    6    0     109.556      3.092      0.004      0.009      0.300
 O4_  C1_ #12    N9     6    1   39    0     109.556      3.092      0.021      0.049      0.300
 N9   C1_ #12    H1_   39    1    5    0     107.228      0.929      0.004      0.005      0.607
 H1_  C1_ #12    N9     5    1   39    0     107.228      0.929      0.005      0.001      0.092
 C2_  C1_ #12    O4_    1    1    6    0     107.208     -0.925      0.020     -0.008      0.173
 O4_  C1_ #12    C2_    6    1    1    0     107.208     -0.925      0.021     -0.020      0.417
 C2_  C1_ #12    H1_    1    1    5    0     110.811      0.262      0.020      0.003      0.227
 H1_  C1_ #12    C2_    5    1    1    0     110.811      0.262      0.005      0.000      0.070
 O4_  C1_ #12    H1_    6    1    5    0     107.731     -0.846      0.021     -0.019      0.436
 H1_  C1_ #12    O4_    5    1    6    0     107.731     -0.846      0.005      0.000      0.013
 C1_  C2_ #13    C3_    1    1    1    0     100.299     -9.309      0.020     -0.098      0.206
 C3_  C2_ #13    C1_    1    1    1    0     100.299     -9.309      0.012     -0.058      0.206
 C1_  C2_ #13    O2_    1    1    6    0     113.831      5.698      0.020      0.050      0.173
 O2_  C2_ #13    C1_    6    1    1    0     113.831      5.698      0.013      0.081      0.417
 C1_  C2_ #13    H2_    1    1    5    0     112.972      2.423      0.020      0.028      0.227
 H2_  C2_ #13    C1_    5    1    1    0     112.972      2.423      0.001      0.000      0.070
 C3_  C2_ #13    O2_    1    1    6    0     110.563      2.430      0.012      0.013      0.173
 O2_  C2_ #13    C3_    6    1    1    0     110.563      2.430      0.013      0.034      0.417
 C3_  C2_ #13    H2_    1    1    5    0     110.358     -0.191      0.012     -0.001      0.227
 H2_  C2_ #13    C3_    5    1    1    0     110.358     -0.191      0.001      0.000      0.070
 O2_  C2_ #13    H2_    6    1    5    0     108.604      0.027      0.013      0.000      0.436
 H2_  C2_ #13    O2_    5    1    6    0     108.604      0.027      0.001      0.000      0.013
 C2_  C3_ #14    C4_    1    1    1    0     103.515     -6.093      0.012     -0.038      0.206
 C4_  C3_ #14    C2_    1    1    1    0     103.515     -6.093      0.023     -0.072      0.206
 C2_  C3_ #14    O3_    1    1    6    0     108.614      0.481      0.012      0.003      0.173
 O3_  C3_ #14    C2_    6    1    1    0     108.614      0.481      0.021      0.010      0.417
 C2_  C3_ #14    H3_    1    1    5    0     113.706      3.157      0.012      0.022      0.227
 H3_  C3_ #14    C2_    5    1    1    0     113.706      3.157      0.001      0.000      0.070
 C4_  C3_ #14    O3_    1    1    6    0     109.556      1.423      0.023      0.014      0.173
 O3_  C3_ #14    C4_    6    1    1    0     109.556      1.423      0.021      0.031      0.417
 C4_  C3_ #14    H3_    1    1    5    0     114.313      3.764      0.023      0.049      0.227
 H3_  C3_ #14    C4_    5    1    1    0     114.313      3.764      0.001      0.000      0.070
 O3_  C3_ #14    H3_    6    1    5    0     107.010     -1.567      0.021     -0.036      0.436
 H3_  C3_ #14    O3_    5    1    6    0     107.010     -1.567      0.001      0.000      0.013
 C3_  C4_ #15    C5_    1    1    1    0     113.501      3.893      0.023      0.046      0.206
 C5_  C4_ #15    C3_    1    1    1    0     113.501      3.893      0.022      0.045      0.206
 C3_  C4_ #15    O4_    1    1    6    0     107.173     -0.960      0.023     -0.010      0.173
 O4_  C4_ #15    C3_    6    1    1    0     107.173     -0.960      0.033     -0.033      0.417
 C3_  C4_ #15    H4_    1    1    5    0     111.428      0.879      0.023      0.011      0.227
 H4_  C4_ #15    C3_    5    1    1    0     111.428      0.879      0.003      0.000      0.070
 C5_  C4_ #15    O4_    1    1    6    0     108.505      0.372      0.022      0.004      0.173
 O4_  C4_ #15    C5_    6    1    1    0     108.505      0.372      0.033      0.013      0.417
 C5_  C4_ #15    H4_    1    1    5    0     109.071     -1.478      0.022     -0.019      0.227
 H4_  C4_ #15    C5_    5    1    1    0     109.071     -1.478      0.003     -0.001      0.070
 O4_  C4_ #15    H4_    6    1    5    0     106.897     -1.680      0.033     -0.061      0.436
 H4_  C4_ #15    O4_    5    1    6    0     106.897     -1.680      0.003      0.000      0.013
 C4_  C5_ #16    O5_    1    1    6    0     111.875      3.742      0.022      0.036      0.173
 O5_  C5_ #16    C4_    6    1    1    0     111.875      3.742      0.006      0.022      0.417
 C4_  C5_ #16    H5_    1    1    5    0     110.193     -0.356      0.022     -0.005      0.227
 H5_  C5_ #16    C4_    5    1    1    0     110.193     -0.356      0.001      0.000      0.070
 C4_  C5_ #16    H51_   1    1    5    0     110.847      0.298      0.022      0.004      0.227
 H51_ C5_ #16    C4_    5    1    1    0     110.847      0.298      0.002      0.000      0.070
 O5_  C5_ #16    H5_    6    1    5    0     107.546     -1.031      0.006     -0.006      0.436
 H5_  C5_ #16    O5_    5    1    6    0     107.546     -1.031      0.001      0.000      0.013
 O5_  C5_ #16    H51_   6    1    5    0     107.739     -0.838      0.006     -0.005      0.436
 H51_ C5_ #16    O5_    5    1    6    0     107.739     -0.838      0.002      0.000      0.013
 H5_  C5_ #16    H51_   5    1    5    0     108.508     -0.328      0.001      0.000      0.115
 H51_ C5_ #16    H5_    5    1    5    0     108.508     -0.328      0.002      0.000      0.115
 C1_  O4_ #17    C4_    1    6    1    0     107.602      0.676      0.021      0.011      0.309
 C4_  O4_ #17    C1_    1    6    1    0     107.602      0.676      0.033      0.017      0.309
 C2_  O2_ #18    H22    1    6   21    0     106.983      0.480      0.013      0.004      0.256
 H22  O2_ #18    C2_   21    6    1    0     106.983      0.480      0.004      0.001      0.143
 C3_  O3_ #19    H32    1    6   21    0     104.983     -1.520      0.021     -0.020      0.256
 H32  O3_ #19    C3_   21    6    1    0     104.983     -1.520      0.008     -0.005      0.143
 C5_  O5_ #20    H52    1    6   21    0     106.681      0.178      0.006      0.001      0.256
 H52  O5_ #20    C5_   21    6    1    0     106.681      0.178      0.012      0.001      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1749


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   C1 #10         3 40  3  1        -1.151       0.000     -0.005
 C2   N1   C1   C6 #6          3 40  1  3         1.111       0.000     -0.005
 C6   N1   C1   C2 #2          3 40  1  3        -1.082       0.000     -0.005
 N1   C2   N3   H21 #21       40  3  9  5        -0.120       0.000      0.067
 N1   C2   H21  N3 #3         40  3  5  9         0.104       0.000      0.067
 N3   C2   H21  N1 #1          9  3  5 40        -0.109       0.000      0.067
 N3   C4   C5   N9 #9          9 63 64 39        -0.321       0.000      0.050
 N3   C4   N9   C5 #5          9 63 39 64         0.316       0.000      0.050
 C5   C4   N9   N3 #3         64 63 39  9        -0.260       0.000      0.050
 C4   C5   C6   N7 #7         63 64  3 66        -0.465       0.000      0.040
 C4   C5   N7   C6 #6         63 64 66  3         0.436       0.000      0.040
 C6   C5   N7   C4 #4          3 64 66 63        -0.514       0.000      0.040
 N1   C6   C5   N6 #11        40  3 64  9         0.116       0.000      0.130
 N1   C6   N6   C5 #5         40  3  9 64        -0.139       0.000      0.130
 C5   C6   N6   N1 #1         64  3  9 40         0.126       0.000      0.130
 N7   C8   N9   H81 #22       66 63 39  5         0.152       0.000      0.068
 N7   C8   H81  N9 #9         66 63  5 39        -0.172       0.000      0.068
 N9   C8   H81  N7 #7         39 63  5 66         0.167       0.000      0.068
 C4   N9   C8   C1_ #12       63 39 63  1        -1.426       0.001      0.012
 C4   N9   C1_  C8 #8         63 39  1 63         1.735       0.001      0.012
 C8   N9   C1_  C4 #4         63 39  1 63        -1.656       0.001      0.012

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0028


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C4       40   3   9  63     0      -0.387     0.001   0.000  16.000   0.000
 N1   C6 #6      C5 #5      C4       40   3  64  63     1       0.319     0.000   0.000   2.500   0.000
 N1   C6 #6      C5 #5      N7       40   3  64  66     1    -179.089     0.001   0.000   2.500   0.000
 N1   C6 #6      N6 #11     H61      40   3   9  27     0    -179.895     0.000   0.000  16.000   0.000
 C2   N1 #1      C6 #6      C5        3  40   3  64     2      -0.381     0.000   0.000   3.600   0.000
 C2   N1 #1      C6 #6      N6        3  40   3   9     0     179.768     0.000   0.000   3.900   0.000
 C2   N1 #1      C1 #10     H1        3  40   1   5     0    -115.383     0.246   0.000   0.000   0.250
 C2   N1 #1      C1 #10     H2        3  40   1   5     0     124.250     0.247   0.000   0.000   0.250
 C2   N1 #1      C1 #10     H3        3  40   1   5     0       4.553     0.246   0.000   0.000   0.250
 C2   N3 #3      C4 #4      C5        3   9  63  64     1       0.335     0.000   0.000   1.800   0.000
 C2   N3 #3      C4 #4      N9        3   9  63  39     1     179.933     0.000   0.000   1.800   0.000
 N3   C2 #2      N1 #1      C6        9   3  40   3     0       0.472     0.000   0.000   3.900   0.000
 N3   C2 #2      N1 #1      C1        9   3  40   1     0     179.145     0.001   0.000   3.900   0.000
 N3   C4 #4      C5 #5      C6        9  63  64   3     0      -0.338     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      N7        9  63  64  66     0     179.159     0.002   0.000   7.000   0.000
 N3   C4 #4      N9 #9      C8        9  63  39  63     0    -179.785     0.000   0.000   4.000   0.000
 N3   C4 #4      N9 #9      C1_       9  63  39   1     0      -1.601     0.003   0.000   4.000   0.000
 C4   N3 #3      C2 #2      H21      63   9   3   5     0     179.750     0.000   0.000  16.000   0.000
 C4   C5 #5      C6 #6      N6       63  64   3   9     1    -179.816     0.000   0.000   2.500   0.000
 C4   C5 #5      N7 #7      C8       63  64  66  63     0       0.929     0.002   0.000   7.000   0.000
 C4   N9 #9      C8 #8      N7       63  39  63  66     0       0.727     0.001   0.000   4.000   0.000
 C4   N9 #9      C8 #8      H81      63  39  63   5     0    -179.453     0.000   0.000   4.000   0.000
 C4   N9 #9      C1_ #12    C2_      63  39   1   1     0     -63.286    -0.064   0.000  -0.080  -0.056
 C4   N9 #9      C1_ #12    O4_      63  39   1   6     0      56.931     0.000   0.000   0.000   0.000
 C4   N9 #9      C1_ #12    H1_      63  39   1   5     0     173.580    -0.003   0.000   0.000  -0.113
 C5   C4 #4      N9 #9      C8       64  63  39  63     0      -0.111     0.000   0.000   4.000   0.000
 C5   C4 #4      N9 #9      C1_      64  63  39   1     0     178.073     0.005   0.000   4.000   0.000
 C5   C6 #6      N1 #1      C1       64   3  40   1     2    -179.089     0.001   0.000   3.600   0.000
 C5   C6 #6      N6 #11     H61      64   3   9  27     0       0.267     0.000   0.000  16.000   0.000
 C5   N7 #7      C8 #8      N9       64  66  63  39     0      -0.999     0.002   0.000   7.000   0.000
 C5   N7 #7      C8 #8      H81      64  66  63   5     0     179.187     0.001   0.000   7.000   0.000
 C6   N1 #1      C2 #2      H21       3  40   3   5     0    -179.659     0.000   0.000   3.900   0.000
 C6   N1 #1      C1 #10     H1        3  40   1   5     0      63.370     0.002   0.000   0.000   0.250
 C6   N1 #1      C1 #10     H2        3  40   1   5     0     -56.997     0.002   0.000   0.000   0.250
 C6   N1 #1      C1 #10     H3        3  40   1   5     0    -176.693     0.002   0.000   0.000   0.250
 C6   C5 #5      C4 #4      N9        3  64  63  39     0     179.993     0.000   0.000   7.000   0.000
 C6   C5 #5      N7 #7      C8        3  64  66  63     0    -179.626     0.000   0.000   7.000   0.000
 N7   C5 #5      C4 #4      N9       66  64  63  39     0      -0.509     0.001   0.000   7.000   0.000
 N7   C5 #5      C6 #6      N6       66  64   3   9     1       0.776     0.000   0.000   2.500   0.000
 N7   C8 #8      N9 #9      C1_      66  63  39   1     0    -177.540     0.007   0.000   4.000   0.000
 C8   N9 #9      C1_ #12    C2_      63  39   1   1     0     114.605    -0.121   0.000  -0.080  -0.056
 C8   N9 #9      C1_ #12    O4_      63  39   1   6     0    -125.178     0.000   0.000   0.000   0.000
 C8   N9 #9      C1_ #12    H1_      63  39   1   5     0      -8.530    -0.107   0.000   0.000  -0.113
 N9   C1_ #12    C2_ #13    C3_      39   1   1   1     0     157.714     0.091   0.000   0.000   0.300
 N9   C1_ #12    C2_ #13    O2_      39   1   1   6     0     -84.217     0.105   0.000   0.000   0.300
 N9   C1_ #12    C2_ #13    H2_      39   1   1   5     0      40.258     0.068   0.000   0.000   0.278
 N9   C1_ #12    O4_ #17    C4_      39   1   6   1     0    -146.868     0.116   0.000   0.000   0.200
 C1   N1 #1      C2 #2      H21       1  40   3   5     0      -0.986     0.001   0.000   3.900   0.000
 C1   N1 #1      C6 #6      N6        1  40   3   9     0       1.060     0.001   0.000   3.900   0.000
 C1_  N9 #9      C8 #8      H81       1  39  63   5     0       2.280     0.006   0.000   4.000   0.000
 C1_  C2_ #13    C3_ #14    C4_       1   1   1   1     5     -35.059     0.366   0.144  -0.547   1.126
 C1_  C2_ #13    C3_ #14    O3_       1   1   1   6     0      81.315     1.455  -0.688   1.757   0.477
 C1_  C2_ #13    C3_ #14    H3_       1   1   1   5     0    -159.671     0.012   0.639  -0.630   0.264
 C1_  C2_ #13    O2_ #18    H22       1   1   6  21     0      79.950     0.321   0.000   0.270   0.237
 C1_  O4_ #17    C4_ #15    C3_       1   6   1   1     5      -0.820    -0.596   0.000   0.243  -0.596
 C1_  O4_ #17    C4_ #15    C5_       1   6   1   1     0     122.106     1.135  -0.681   0.755   0.755
 C1_  O4_ #17    C4_ #15    H4_       1   6   1   5     0    -120.392     0.948   0.571   0.319   0.570
 C2_  C1_ #12    O4_ #17    C4_       1   1   6   1     5     -22.506    -0.376   0.000   0.243  -0.596
 C2_  C3_ #14    C4_ #15    C5_       1   1   1   1     0     -96.230     0.938   0.103   0.681   0.332
 C2_  C3_ #14    C4_ #15    O4_       1   1   1   6     5      23.547     0.036   0.000   0.000   0.054
 C2_  C3_ #14    C4_ #15    H4_       1   1   1   5     0     140.168     0.013   0.639  -0.630   0.264
 C2_  C3_ #14    O3_ #19    H32       1   1   6  21     0      44.723     0.170   0.000   0.270   0.237
 C3_  C2_ #13    C1_ #12    O4_       1   1   1   6     5      36.192     0.018   0.000   0.000   0.054
 C3_  C2_ #13    C1_ #12    H1_       1   1   1   5     0     -81.117    -0.173   0.639  -0.630   0.264
 C3_  C2_ #13    O2_ #18    H22       1   1   6  21     0    -168.059     0.034   0.000   0.270   0.237
 C3_  C4_ #15    C5_ #16    O5_       1   1   1   6     0      51.243     0.534  -0.688   1.757   0.477
 C3_  C4_ #15    C5_ #16    H5_       1   1   1   5     0     -68.348    -0.094   0.639  -0.630   0.264
 C3_  C4_ #15    C5_ #16    H51_      1   1   1   5     0     171.521     0.003   0.639  -0.630   0.264
 C4_  C3_ #14    C2_ #13    O2_       1   1   1   6     0    -155.509     0.442  -0.688   1.757   0.477
 C4_  C3_ #14    C2_ #13    H2_       1   1   1   5     0      84.317    -0.179   0.639  -0.630   0.264
 C4_  C3_ #14    O3_ #19    H32       1   1   6  21     0     157.140     0.116   0.000   0.270   0.237
 C4_  C5_ #16    O5_ #20    H52       1   1   6  21     0      65.390     0.228   0.000   0.270   0.237
 C4_  O4_ #17    C1_ #12    H1_       1   6   1   5     0      96.802     0.951   0.571   0.319   0.570
 C5_  C4_ #15    C3_ #14    O3_       1   1   1   6     0     148.063     0.702  -0.688   1.757   0.477
 C5_  C4_ #15    C3_ #14    H3_       1   1   1   5     0      27.987     0.609   0.639  -0.630   0.264
 O4_  C1_ #12    C2_ #13    O2_       6   1   1   6     0     154.261     0.658   0.408   1.397   0.961
 O4_  C1_ #12    C2_ #13    H2_       6   1   1   5     0     -81.264     0.749  -0.654   1.072   0.279
 O4_  C4_ #15    C3_ #14    O3_       6   1   1   6     0     -92.160     2.126   0.408   1.397   0.961
 O4_  C4_ #15    C3_ #14    H3_       6   1   1   5     0     147.764     0.410  -0.654   1.072   0.279
 O4_  C4_ #15    C5_ #16    O5_       6   1   1   6     0     -67.774     1.518   0.408   1.397   0.961
 O4_  C4_ #15    C5_ #16    H5_       6   1   1   5     0     172.636     0.025  -0.654   1.072   0.279
 O4_  C4_ #15    C5_ #16    H51_      6   1   1   5     0      52.505     0.159  -0.654   1.072   0.279
 O2_  C2_ #13    C1_ #12    H1_       6   1   1   5     0      36.952    -0.111  -0.654   1.072   0.279
 O2_  C2_ #13    C3_ #14    O3_       6   1   1   6     0     -39.135     1.178   0.408   1.397   0.961
 O2_  C2_ #13    C3_ #14    H3_       6   1   1   5     0      79.879     0.723  -0.654   1.072   0.279
 O3_  C3_ #14    C2_ #13    H2_       6   1   1   5     0    -159.310     0.187  -0.654   1.072   0.279
 O3_  C3_ #14    C4_ #15    H4_       6   1   1   5     0      24.462    -0.261  -0.654   1.072   0.279
 O5_  C5_ #16    C4_ #15    H4_       6   1   1   5     0     176.122     0.007  -0.654   1.072   0.279
 H1_  C1_ #12    C2_ #13    H2_       5   1   1   5     0     161.427    -0.065   0.284  -1.386   0.314
 H2_  C2_ #13    C3_ #14    H3_       5   1   1   5     0     -40.295    -0.253   0.284  -1.386   0.314
 H2_  C2_ #13    O2_ #18    H22       5   1   6  21     0     -46.840     0.394   0.596  -0.276   0.346
 H3_  C3_ #14    C4_ #15    H4_       5   1   1   5     0     -95.615    -1.042   0.284  -1.386   0.314
 H3_  C3_ #14    O3_ #19    H32       5   1   6  21     0     -78.417     0.167   0.596  -0.276   0.346
 H4_  C4_ #15    C5_ #16    H5_       5   1   1   5     0      56.531    -0.742   0.284  -1.386   0.314
 H4_  C4_ #15    C5_ #16    H51_      5   1   1   5     0     -63.599    -0.904   0.284  -1.386   0.314
 H5_  C5_ #16    O5_ #20    H52       5   1   6  21     0    -173.475     0.008   0.596  -0.276   0.346
 H51_ C5_ #16    O5_ #20    H52       5   1   6  21     0     -56.687     0.272   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    13.6813


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    47.592    26.014    65.662   -39.649    18.914     2.665

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.635    5.037    7.213   -2.176    1.114  4.055  0.068 
 C5 #5      C2 #2       2.678    4.678    6.738   -2.060    5.671  4.095  0.067 
 C6 #6      N3 #3       2.952    0.926    1.754   -0.828  -28.006  3.892  0.069 
 N7 #7      N1 #1       3.669   -0.069    0.098   -0.167   17.760  3.767  0.070 
 N7 #7      C2 #2       4.024   -0.061    0.034   -0.095  -20.272  3.823  0.067 
 N7 #7      N3 #3       3.601   -0.069    0.104   -0.173   22.212  3.709  0.071 
 C8 #8      N1 #1       4.398   -0.056    0.024   -0.080   -1.278  4.055  0.068 
 C8 #8      C2 #2       4.346   -0.060    0.031   -0.091    1.213  4.095  0.067 
 C8 #8      N3 #3       3.533    0.018    0.323   -0.305   -1.461  4.015  0.066 
 C8 #8      C6 #6       3.541    0.056    0.401   -0.345    1.483  4.095  0.067 
 N9 #9      N1 #1       3.979   -0.071    0.063   -0.134   -1.840  3.938  0.072 
 N9 #9      C2 #2       3.514    0.015    0.331   -0.317    1.464  3.984  0.070 
 N9 #9      C6 #6       3.557   -0.006    0.287   -0.293    1.926  3.984  0.070 
 C1 #10     N3 #3       3.713   -0.065    0.116   -0.181  -14.073  3.867  0.069 
 C1 #10     C4 #4       4.089   -0.066    0.064   -0.130   -0.758  4.075  0.067 
 C1 #10     C5 #5       3.694   -0.025    0.227   -0.252    3.467  4.075  0.067 
 N6 #11     C2 #2       3.675   -0.058    0.142   -0.201  -25.006  3.892  0.069 
 N6 #11     N3 #3       4.241   -0.052    0.017   -0.069   37.887  3.789  0.072 
 N6 #11     C4 #4       3.623   -0.020    0.239   -0.259    1.475  4.015  0.066 
 N6 #11     N7 #7       2.950    0.469    1.101   -0.632   39.893  3.709  0.071 
 N6 #11     C8 #8       4.191   -0.062    0.038   -0.100   -2.429  4.015  0.066 
 N6 #11     C1 #10      2.877    1.200    2.141   -0.941  -26.700  3.867  0.069 
 C1_ #12    C2 #2       4.360   -0.053    0.019   -0.072   17.745  3.961  0.068 
 C1_ #12    N3 #3       3.087    0.427    1.025   -0.598  -24.492  3.867  0.069 
 C1_ #12    C5 #5       3.597    0.012    0.312   -0.300    5.164  4.075  0.067 
 C1_ #12    N7 #7       3.620   -0.061    0.122   -0.183  -20.544  3.795  0.067 
 C2_ #13    N3 #3       3.374    0.036    0.373   -0.337  -15.639  3.867  0.069 
 C2_ #13    C4 #4       3.207    0.520    1.149   -0.630   -0.548  4.075  0.067 
 C2_ #13    C5 #5       4.355   -0.058    0.028   -0.086    2.980  4.075  0.067 
 C2_ #13    C8 #8       3.564    0.030    0.349   -0.319    0.704  4.075  0.067 
 C3_ #14    N3 #3       4.257   -0.054    0.020   -0.074  -12.434  3.867  0.069 
 C3_ #14    C4 #4       4.353   -0.058    0.028   -0.086   -0.541  4.075  0.067 
 C3_ #14    N9 #9       3.656   -0.045    0.191   -0.236    0.896  3.961  0.070 
 C4_ #15    N3 #3       3.875   -0.069    0.068   -0.137  -13.646  3.867  0.069 
 C4_ #15    C4 #4       4.096   -0.066    0.062   -0.129   -0.574  4.075  0.067 
 C4_ #15    N9 #9       3.539   -0.007    0.284   -0.291    0.925  3.961  0.070 
 C5_ #16    N3 #3       3.670   -0.061    0.134   -0.195  -14.398  3.867  0.069 
 C5_ #16    C4 #4       4.371   -0.057    0.027   -0.084   -0.538  4.075  0.067 
 C5_ #16    N9 #9       4.285   -0.058    0.025   -0.084    1.021  3.961  0.070 
 C5_ #16    C1_ #12     3.425    0.043    0.379   -0.336   10.749  3.938  0.068 
 C5_ #16    C2_ #13     3.292    0.166    0.601   -0.435    5.843  3.938  0.068 
 O4_ #17    C2 #2       4.394   -0.042    0.010   -0.052  -18.414  3.799  0.067 
 O4_ #17    N3 #3       3.143    0.100    0.507   -0.407   33.549  3.682  0.073 
 O4_ #17    C4 #4       3.019    0.717    1.416   -0.699    1.163  3.936  0.063 
 O4_ #17    C5 #5       4.216   -0.054    0.026   -0.080   -6.155  3.936  0.063 
 O4_ #17    C8 #8       3.500    0.000    0.270   -0.269   -1.434  3.936  0.063 
 O2_ #18    C4 #4       4.071   -0.060    0.041   -0.101    1.403  3.936  0.063 
 O2_ #18    C8 #8       3.860   -0.062    0.080   -0.142   -2.108  3.936  0.063 
 O2_ #18    N9 #9       3.225    0.113    0.517   -0.404   -2.462  3.799  0.070 
 O2_ #18    C4_ #15     3.648   -0.065    0.103   -0.169  -12.822  3.771  0.068 
 O2_ #18    O4_ #17     3.641   -0.074    0.057   -0.131   25.693  3.558  0.076 
 O3_ #19    N9 #9       4.344   -0.046    0.012   -0.058   -2.446  3.799  0.070 
 O3_ #19    C1_ #12     2.928    0.650    1.350   -0.700  -30.457  3.771  0.068 
 O3_ #19    C5_ #16     3.730   -0.068    0.078   -0.146  -12.544  3.771  0.068 
 O3_ #19    O4_ #17     3.140    0.015    0.359   -0.344   29.728  3.558  0.076 
 O3_ #19    O2_ #18     2.642    1.351    2.398   -1.047   42.777  3.558  0.076 
 O5_ #20    C2 #2       3.662   -0.064    0.107   -0.171  -26.768  3.799  0.067 
 O5_ #20    N3 #3       2.791    0.984    1.859   -0.875   45.789  3.682  0.073 
 O5_ #20    C4 #4       3.770   -0.058    0.108   -0.166    1.513  3.936  0.063 
 O5_ #20    N9 #9       4.032   -0.062    0.032   -0.094   -2.633  3.799  0.070 
 O5_ #20    C1_ #12     3.514   -0.050    0.165   -0.215  -33.932  3.771  0.068 
 O5_ #20    C2_ #13     3.108    0.229    0.707   -0.477  -20.023  3.771  0.068 
 O5_ #20    C3_ #14     2.921    0.676    1.388   -0.712  -15.963  3.771  0.068 
 O5_ #20    O4_ #17     2.936    0.251    0.782   -0.532   31.759  3.558  0.076 
 H21 #21    C4 #4       3.222    0.039    0.181   -0.142   -0.117  3.793  0.025 
 H21 #21    C5 #5       3.778   -0.025    0.026   -0.050    0.735  3.793  0.025 
 H21 #21    C6 #6       3.389   -0.021    0.066   -0.086    2.546  3.633  0.027 
 H21 #21    C1 #10      2.576    0.775    1.262   -0.487    2.100  3.599  0.028 
 H21 #21    O5_ #20     3.615   -0.029    0.012   -0.041   -3.697  3.325  0.035 
 H81 #22    C4 #4       3.241    0.033    0.169   -0.137   -0.291  3.793  0.025 
 H81 #22    C5 #5       3.174    0.059    0.215   -0.157    1.636  3.793  0.025 
 H81 #22    C1_ #12     2.795    0.269    0.558   -0.289    7.034  3.599  0.028 
 H81 #22    C2_ #13     3.870   -0.024    0.011   -0.035    3.558  3.599  0.028 
 H61 #23    C5 #5       2.341    1.332    2.031   -0.700    5.883  3.403  0.031 
 H61 #23    N7 #7       2.387   -0.017    0.032   -0.048  -30.815  2.494  0.018 
 H61 #23    C8 #8       3.702   -0.026    0.011   -0.036    1.292  3.403  0.031 
 H1_ #24    C4 #4       3.370    0.001    0.107   -0.106    0.000  3.793  0.025 
 H1_ #24    C8 #8       2.562    1.257    1.873   -0.616    0.000  3.793  0.025 
 H1_ #24    C3_ #14     2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H1_ #24    C4_ #15     2.871    0.175    0.419   -0.243    0.000  3.599  0.028 
 H1_ #24    O2_ #18     2.618    0.273    0.606   -0.333    0.000  3.325  0.035 
 H1_ #24    O3_ #19     2.780    0.086    0.312   -0.226    0.000  3.325  0.035 
 H1_ #24    H81 #22     2.401    0.107    0.278   -0.172    0.000  2.970  0.022 
 H2_ #25    C2 #2       3.863   -0.024    0.012   -0.037    0.000  3.633  0.027 
 H2_ #25    N3 #3       2.749    0.238    0.530   -0.292    0.000  3.489  0.031 
 H2_ #25    C4 #4       2.905    0.288    0.565   -0.277    0.000  3.793  0.025 
 H2_ #25    C8 #8       3.854   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H2_ #25    N9 #9       2.687    0.528    0.927   -0.399    0.000  3.633  0.028 
 H2_ #25    C4_ #15     2.840    0.209    0.470   -0.261    0.000  3.599  0.028 
 H2_ #25    C5_ #16     3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H2_ #25    O4_ #17     2.855    0.039    0.229   -0.190    0.000  3.325  0.035 
 H2_ #25    O3_ #19     3.331   -0.035    0.034   -0.070    0.000  3.325  0.035 
 H2_ #25    O5_ #20     2.575    0.352    0.722   -0.370    0.000  3.325  0.035 
 H2_ #25    H1_ #24     3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H3_ #26    C1_ #12     3.328   -0.019    0.075   -0.094    0.000  3.599  0.028 
 H3_ #26    C5_ #16     2.685    0.469    0.843   -0.374    0.000  3.599  0.028 
 H3_ #26    O4_ #17     3.326   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H3_ #26    O2_ #18     2.897    0.020    0.193   -0.173    0.000  3.325  0.035 
 H3_ #26    O5_ #20     2.867    0.033    0.219   -0.185    0.000  3.325  0.035 
 H3_ #26    H2_ #25     2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H4_ #27    C1_ #12     3.049    0.048    0.213   -0.165    0.000  3.599  0.028 
 H4_ #27    C2_ #13     3.281   -0.013    0.089   -0.103    0.000  3.599  0.028 
 H4_ #27    O3_ #19     2.486    0.571    1.034   -0.463    0.000  3.325  0.035 
 H4_ #27    O5_ #20     3.376   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H4_ #27    H3_ #26     2.811   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H5_ #28    C3_ #14     2.882    0.164    0.402   -0.238    0.000  3.599  0.028 
 H5_ #28    O4_ #17     3.371   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H5_ #28    H3_ #26     2.648   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H5_ #28    H4_ #27     2.468    0.061    0.205   -0.144    0.000  2.970  0.022 
 H51_ #29   N3 #3       3.786   -0.026    0.011   -0.036    0.000  3.489  0.031 
 H51_ #29   C1_ #12     3.882   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H51_ #29   C3_ #14     3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H51_ #29   O4_ #17     2.626    0.260    0.587   -0.327    0.000  3.325  0.035 
 H51_ #29   H4_ #27     2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H1 #30     C2 #2       3.161    0.017    0.153   -0.136    0.000  3.633  0.027 
 H1 #30     C5 #5       4.061   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H1 #30     C6 #6       2.747    0.384    0.720   -0.336    0.000  3.633  0.027 
 H1 #30     N6 #11      2.910    0.080    0.283   -0.203    0.000  3.489  0.031 
 H2 #31     C2 #2       3.215    0.003    0.125   -0.122    0.000  3.633  0.027 
 H2 #31     C5 #5       4.048   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H2 #31     C6 #6       2.705    0.470    0.840   -0.370    0.000  3.633  0.027 
 H2 #31     N6 #11      2.818    0.156    0.405   -0.249    0.000  3.489  0.031 
 H3 #32     C2 #2       2.572    0.859    1.370   -0.511    0.000  3.633  0.027 
 H3 #32     C6 #6       3.366   -0.019    0.072   -0.090    0.000  3.633  0.027 
 H3 #32     H21 #21     2.196    0.402    0.706   -0.304    0.000  2.970  0.022 
 H22 #33    C8 #8       3.536   -0.030    0.019   -0.049    1.352  3.403  0.031 
 H22 #33    N9 #9       3.086   -0.026    0.079   -0.105    2.016  3.299  0.034 
 H22 #33    C1_ #12     2.796    0.045    0.230   -0.185   18.747  3.276  0.033 
 H22 #33    C3_ #14     3.250   -0.033    0.037   -0.070    8.454  3.276  0.033 
 H22 #33    H2_ #25     2.211    0.149    0.341   -0.192    0.000  2.792  0.021 
 H32 #34    C1_ #12     3.169   -0.032    0.050   -0.082   22.101  3.276  0.033 
 H32 #34    C2_ #13     2.403    0.683    1.173   -0.491   11.372  3.276  0.033 
 H32 #34    C4_ #15     3.218   -0.033    0.041   -0.074    8.535  3.276  0.033 
 H32 #34    O2_ #18     2.085    0.036    0.149   -0.113  -42.315  2.469  0.019 
 H32 #34    H1_ #24     2.943   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H32 #34    H3_ #26     2.375    0.032    0.153   -0.121    0.000  2.792  0.021 
 H52 #35    C2 #2       2.782    0.064    0.262   -0.198   20.635  3.299  0.033 
 H52 #35    N3 #3       1.848    0.444    0.735   -0.291  -40.312  2.561  0.018 
 H52 #35    C4 #4       2.871    0.061    0.250   -0.189   -1.164  3.403  0.031 
 H52 #35    N9 #9       3.309   -0.034    0.033   -0.067    1.882  3.299  0.034 
 H52 #35    C1_ #12     3.096   -0.028    0.068   -0.096   22.615  3.276  0.033 
 H52 #35    C2_ #13     3.006   -0.019    0.097   -0.116   12.172  3.276  0.033 
 H52 #35    C3_ #14     3.217   -0.033    0.042   -0.074   11.383  3.276  0.033 
 H52 #35    C4_ #15     2.640    0.172    0.440   -0.268   10.368  3.276  0.033 
 H52 #35    H21 #21     2.905   -0.020    0.013   -0.033    2.697  2.792  0.021 
 H52 #35    H2_ #25     2.434    0.012    0.115   -0.103    0.000  2.792  0.021 
 H52 #35    H5_ #28     2.842   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H52 #35    H51_ #29    2.249    0.112    0.284   -0.172    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUCWOP

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           5           4
  EXOCYCLIC MULT BOND           6           7
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C2 #2        37    N2 #3        40    N3 #4        38
 C4 #5        63    C5 #6        64    C6 #7        37    N7 #8        66
 C8 #9        63    N9 #10       39    N11 #11      58    C12 #12      37
 C13 #13      37    C14 #14      37    C15 #15      37    C16 #16      37
 H21 #17      28    H22 #18      28    H8 #19        5    H9 #20       23
 H12 #21       5    H13 #22       5    H14 #23       5    H15 #24       5
 H16 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C2 #2       CB     N2 #3       NC=N   N3 #4       NPYD
 C4 #5       C5A    C5 #6       C5B    C6 #7       CB     N7 #8       N5B 
 C8 #9       C5A    N9 #10      NPYL   N11 #11     NPD+   C12 #12     CB  
 C13 #13     CB     C14 #14     CB     C15 #15     CB     C16 #16     CB  
 H21 #17     HNCN   H22 #18     HNCN   H8 #19      HC     H9 #20      HPYL
 H12 #21     HC     H13 #22     HC     H14 #23     HC     H15 #24     HC  
 H16 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C2 #2      0.720    N2 #3     -0.900    N3 #4     -0.567
 C4 #5      0.105    C5 #6      0.227    C6 #7      0.671    N7 #8     -0.565
 C8 #9      0.037    N9 #10     0.033    N11 #11   -0.083    C12 #12    0.211
 C13 #13   -0.150    C14 #14   -0.150    C15 #15   -0.150    C16 #16    0.211
 H21 #17    0.400    H22 #18    0.400    H8 #19     0.150    H9 #20     0.270
 H12 #21    0.150    H13 #22    0.150    H14 #23    0.150    H15 #24    0.150
 H16 #25    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    N7 #8      0.000
 C8 #9      0.000    N9 #10     0.000    N11 #11    1.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 H21 #17    0.000    H22 #18    0.000    H8 #19     0.000    H9 #20     0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000    H15 #24    0.000
 H16 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -33.35464
 
 Bond Stretching          2.83562
 Angle Bending           10.41861
 Out-of-Plane Bending     0.38358
 Stretch-Bend             1.22119
 Bond Torsion
     Rotatable Bonds      2.17739
     Ring Bonds           0.02636
     Total Torsion        2.20375
 Nonbonded
     vdW Repulsion       62.35910
     vdW Attraction     -27.60418
     Net vdW             34.75492
 Electrostatic          -85.17231
 
     RMS gradient =  3.34E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         38   37     0      1.342    1.333    0.009     0.032     5.737
 N1 #1      C6 #7         38   37     0      1.357    1.333    0.024     0.222     5.737
 C2 #2      N2 #3         37   40     0      1.371    1.398   -0.027     0.337     6.168
 C2 #2      N3 #4         37   38     0      1.335    1.333    0.002     0.003     5.737
 N2 #3      H21 #17       40   28     0      1.012    1.018   -0.006     0.015     6.576
 N2 #3      H22 #18       40   28     0      1.009    1.018   -0.009     0.042     6.576
 N3 #4      C4 #5         38   63     0      1.335    1.330    0.005     0.014     7.299
 C4 #5      C5 #6         63   64     0      1.381    1.377    0.004     0.010     7.118
 C4 #5      N9 #10        63   39     0      1.365    1.364    0.001     0.001     6.301
 C5 #6      C6 #7         64   37     0      1.396    1.379    0.017     0.121     6.161
 C5 #6      N7 #8         64   66     0      1.378    1.369    0.009     0.028     4.456
 C6 #7      N11 #11       37   58     1      1.453    1.414    0.039     0.512     5.055
 N7 #8      C8 #9         66   63     0      1.319    1.313    0.006     0.019     8.326
 C8 #9      N9 #10        63   39     0      1.369    1.364    0.005     0.011     6.301
 C8 #9      H8 #19        63    5     0      1.084    1.080    0.004     0.007     5.531
 N9 #10     H9 #20        39   23     0      1.012    1.012    0.000     0.000     7.112
 N11 #11    C12 #12       58   37     0      1.357    1.326    0.031     0.489     7.432
 N11 #11    C16 #16       58   37     0      1.360    1.326    0.034     0.572     7.432
 C12 #12    C13 #13       37   37     0      1.394    1.374    0.020     0.152     5.573
 C12 #12    H12 #21       37    5     0      1.084    1.084    0.000     0.000     5.306
 C13 #13    C14 #14       37   37     0      1.385    1.374    0.011     0.049     5.573
 C13 #13    H13 #22       37    5     0      1.089    1.084    0.005     0.008     5.306
 C14 #14    C15 #15       37   37     0      1.385    1.374    0.011     0.045     5.573
 C14 #14    H14 #23       37    5     0      1.089    1.084    0.005     0.010     5.306
 C15 #15    C16 #16       37   37     0      1.392    1.374    0.018     0.127     5.573
 C15 #15    H15 #24       37    5     0      1.088    1.084    0.004     0.007     5.306
 C16 #16    H16 #25       37    5     0      1.087    1.084    0.003     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     2.8356


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     118.671    115.406      3.265      0.248      1.085
 N1   C2 #2      N2    38   37   40    0     117.030    123.755     -6.725      1.063      1.024
 N1   C2 #2      N3    38   37   38    0     126.048    128.938     -2.890      0.135      0.725
 N2   C2 #2      N3    40   37   38    0     116.922    123.755     -6.833      1.098      1.024
 C2   N2 #3      H21   37   40   28    0     112.746    110.288      2.458      0.086      0.662
 C2   N2 #3      H22   37   40   28    0     114.993    110.288      4.705      0.311      0.662
 H21  N2 #3      H22   28   40   28    0     117.258    109.160      8.098      0.759      0.560
 C2   N3 #4      C4    37   38   63    0     113.217    110.181      3.036      0.243      1.230
 N3   C4 #5      C5    38   63   64    0     127.220    126.513      0.707      0.010      0.910
 N3   C4 #5      N9    38   63   39    0     126.964    124.814      2.150      0.102      1.022
 C5   C4 #5      N9    64   63   39    0     105.816    107.255     -1.439      0.037      0.813
 C4   C5 #6      C6    63   64   37    0     114.755    117.966     -3.211      0.209      0.906
 C4   C5 #6      N7    63   64   66    0     110.007    111.621     -1.614      0.060      1.038
 C6   C5 #6      N7    37   64   66    0     135.238    130.337      4.901      0.430      0.845
 N1   C6 #7      C5    38   37   64    0     120.075    116.605      3.470      0.276      1.070
 N1   C6 #7      N11   38   37   58    1     115.833    111.356      4.477      0.535      1.257
 C5   C6 #7      N11   64   37   58    1     124.092    113.166     10.926      2.678      1.108
 C5   N7 #8      C8    64   66   63    0     105.316    103.779      1.537      0.062      1.206
 N7   C8 #9      N9    66   63   39    0     111.762    110.865      0.897      0.018      1.012
 N7   C8 #9      H8    66   63    5    0     126.119    125.134      0.985      0.014      0.643
 N9   C8 #9      H8    39   63    5    0     122.118    121.127      0.991      0.013      0.617
 C4   N9 #10     C8    63   39   63    0     107.099    109.599     -2.500      0.161      1.152
 C4   N9 #10     H9    63   39   23    0     125.812    127.770     -1.958      0.047      0.551
 C8   N9 #10     H9    63   39   23    0     127.088    127.770     -0.682      0.006      0.551
 C6   N11 #11    C12   37   58   37    1     122.003    118.260      3.743      0.310      1.036
 C6   N11 #11    C16   37   58   37    1     118.832    118.260      0.572      0.007      1.036
 C12  N11 #11    C16   37   58   37    0     119.165    122.710     -3.545      0.281      0.996
 N11  C12 #12    C13   58   37   37    0     121.165    120.052      1.113      0.027      1.014
 N11  C12 #12    H12   58   37    5    0     119.938    113.316      6.622      0.641      0.699
 C13  C12 #12    H12   37   37    5    0     118.895    120.571     -1.676      0.035      0.563
 C12  C13 #13    C14   37   37   37    0     119.784    119.977     -0.193      0.001      0.669
 C12  C13 #13    H13   37   37    5    0     120.012    120.571     -0.559      0.004      0.563
 C14  C13 #13    H13   37   37    5    0     120.204    120.571     -0.367      0.002      0.563
 C13  C14 #14    C15   37   37   37    0     118.898    119.977     -1.079      0.017      0.669
 C13  C14 #14    H14   37   37    5    0     120.540    120.571     -0.031      0.000      0.563
 C15  C14 #14    H14   37   37    5    0     120.562    120.571     -0.009      0.000      0.563
 C14  C15 #15    C16   37   37   37    0     119.576    119.977     -0.401      0.002      0.669
 C14  C15 #15    H15   37   37    5    0     120.275    120.571     -0.296      0.001      0.563
 C16  C15 #15    H15   37   37    5    0     120.149    120.571     -0.422      0.002      0.563
 N11  C16 #16    C15   58   37   37    0     121.411    120.052      1.359      0.041      1.014
 N11  C16 #16    H16   58   37    5    0     118.777    113.316      5.461      0.440      0.699
 C15  C16 #16    H16   37   37    5    0     119.811    120.571     -0.760      0.007      0.563

     TOTAL ANGLE STRAIN ENERGY =    10.4186


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6    37   38   37    0     118.671      3.265      0.009     -0.025     -0.342
 C6   N1 #1      C2    37   38   37    0     118.671      3.265      0.024     -0.067     -0.342
 N1   C2 #2      N2    38   37   40    0     117.030     -6.725      0.009     -0.045      0.300
 N2   C2 #2      N1    40   37   38    0     117.030     -6.725     -0.027      0.136      0.300
 N1   C2 #2      N3    38   37   38    0     126.048     -2.890      0.009      0.033     -0.516
 N3   C2 #2      N1    38   37   38    0     126.048     -2.890      0.002      0.009     -0.516
 N2   C2 #2      N3    40   37   38    0     116.922     -6.833     -0.027      0.138      0.300
 N3   C2 #2      N2    38   37   40    0     116.922     -6.833      0.002     -0.013      0.300
 C2   N2 #3      H21   37   40   28    0     112.746      2.458     -0.027     -0.070      0.423
 H21  N2 #3      C2    28   40   37    0     112.746      2.458     -0.006     -0.007      0.186
 C2   N2 #3      H22   37   40   28    0     114.993      4.705     -0.027     -0.134      0.423
 H22  N2 #3      C2    28   40   37    0     114.993      4.705     -0.009     -0.021      0.186
 H21  N2 #3      H22   28   40   28    0     117.258      8.098     -0.006     -0.011      0.094
 H22  N2 #3      H21   28   40   28    0     117.258      8.098     -0.009     -0.018      0.094
 C2   N3 #4      C4    37   38   63    0     113.217      3.036      0.002      0.006      0.300
 C4   N3 #4      C2    63   38   37    0     113.217      3.036      0.005      0.012      0.300
 N3   C4 #5      C5    38   63   64    0     127.220      0.707      0.005      0.003      0.300
 C5   C4 #5      N3    64   63   38    0     127.220      0.707      0.004      0.002      0.300
 N3   C4 #5      N9    38   63   39    0     126.964      2.150      0.005      0.008      0.300
 N9   C4 #5      N3    39   63   38    0     126.964      2.150      0.001      0.002      0.300
 C5   C4 #5      N9    64   63   39    0     105.816     -1.439      0.004     -0.007      0.409
 N9   C4 #5      C5    39   63   64    0     105.816     -1.439      0.001     -0.002      0.422
 C4   C5 #6      C6    63   64   37    0     114.755     -3.211      0.004     -0.011      0.299
 C6   C5 #6      C4    37   64   63    0     114.755     -3.211      0.017     -0.008      0.059
 C4   C5 #6      N7    63   64   66    0     110.007     -1.614      0.004     -0.003      0.171
 N7   C5 #6      C4    66   64   63    0     110.007     -1.614      0.009     -0.003      0.078
 C6   C5 #6      N7    37   64   66    0     135.238      4.901      0.017      0.062      0.300
 N7   C5 #6      C6    66   64   37    0     135.238      4.901      0.009      0.035      0.300
 N1   C6 #7      C5    38   37   64    0     120.075      3.470      0.024      0.062      0.300
 C5   C6 #7      N1    64   37   38    0     120.075      3.470      0.017      0.044      0.300
 N1   C6 #7      N11   38   37   58    2     115.833      4.477      0.024      0.080      0.300
 N11  C6 #7      N1    58   37   38    2     115.833      4.477      0.039      0.132      0.300
 C5   C6 #7      N11   64   37   58    1     124.092     10.926      0.017      0.138      0.300
 N11  C6 #7      C5    58   37   64    1     124.092     10.926      0.039      0.321      0.300
 C5   N7 #8      C8    64   66   63    0     105.316      1.537      0.009     -0.006     -0.173
 C8   N7 #8      C5    63   66   64    0     105.316      1.537      0.006      0.005      0.213
 N7   C8 #9      N9    66   63   39    0     111.762      0.897      0.006      0.007      0.525
 N9   C8 #9      N7    39   63   66    0     111.762      0.897      0.005      0.005      0.436
 N7   C8 #9      H8    66   63    5    0     126.119      0.985      0.006      0.006      0.464
 H8   C8 #9      N7     5   63   66    0     126.119      0.985      0.004      0.001      0.110
 N9   C8 #9      H8    39   63    5    0     122.118      0.991      0.005      0.008      0.654
 H8   C8 #9      N9     5   63   39    0     122.118      0.991      0.004      0.000      0.009
 C4   N9 #10     C8    63   39   63    0     107.099     -2.500      0.001     -0.004      0.469
 C8   N9 #10     C4    63   39   63    0     107.099     -2.500      0.005     -0.015      0.469
 C4   N9 #10     H9    63   39   23    0     125.812     -1.958      0.001     -0.003      0.422
 H9   N9 #10     C4    23   39   63    0     125.812     -1.958      0.000      0.000     -0.131
 C8   N9 #10     H9    63   39   23    0     127.088     -0.682      0.005     -0.004      0.422
 H9   N9 #10     C8    23   39   63    0     127.088     -0.682      0.000      0.000     -0.131
 C6   N11 #11    C12   37   58   37    1     122.003      3.743      0.039      0.110      0.300
 C12  N11 #11    C6    37   58   37    1     122.003      3.743      0.031      0.088      0.300
 C6   N11 #11    C16   37   58   37    1     118.832      0.572      0.039      0.017      0.300
 C16  N11 #11    C6    37   58   37    1     118.832      0.572      0.034      0.015      0.300
 C12  N11 #11    C16   37   58   37    0     119.165     -3.545      0.031     -0.083      0.300
 C16  N11 #11    C12   37   58   37    0     119.165     -3.545      0.034     -0.090      0.300
 N11  C12 #12    C13   58   37   37    0     121.165      1.113      0.031      0.026      0.300
 C13  C12 #12    N11   37   37   58    0     121.165      1.113      0.020      0.017      0.300
 N11  C12 #12    H12   58   37    5    0     119.938      6.622      0.031      0.156      0.300
 H12  C12 #12    N11    5   37   58    0     119.938      6.622      0.000     -0.001      0.100
 C13  C12 #12    H12   37   37    5    0     118.895     -1.676      0.020     -0.021      0.250
 H12  C12 #12    C13    5   37   37    0     118.895     -1.676      0.000      0.000      0.279
 C12  C13 #13    C14   37   37   37    0     119.784     -0.193      0.020      0.004     -0.411
 C14  C13 #13    C12   37   37   37    0     119.784     -0.193      0.011      0.002     -0.411
 C12  C13 #13    H13   37   37    5    0     120.012     -0.559      0.020     -0.007      0.250
 H13  C13 #13    C12    5   37   37    0     120.012     -0.559      0.005     -0.002      0.279
 C14  C13 #13    H13   37   37    5    0     120.204     -0.367      0.011     -0.003      0.250
 H13  C13 #13    C14    5   37   37    0     120.204     -0.367      0.005     -0.001      0.279
 C13  C14 #14    C15   37   37   37    0     118.898     -1.079      0.011      0.012     -0.411
 C15  C14 #14    C13   37   37   37    0     118.898     -1.079      0.011      0.012     -0.411
 C13  C14 #14    H14   37   37    5    0     120.540     -0.031      0.011      0.000      0.250
 H14  C14 #14    C13    5   37   37    0     120.540     -0.031      0.005      0.000      0.279
 C15  C14 #14    H14   37   37    5    0     120.562     -0.009      0.011      0.000      0.250
 H14  C14 #14    C15    5   37   37    0     120.562     -0.009      0.005      0.000      0.279
 C14  C15 #15    C16   37   37   37    0     119.576     -0.401      0.011      0.004     -0.411
 C16  C15 #15    C14   37   37   37    0     119.576     -0.401      0.018      0.007     -0.411
 C14  C15 #15    H15   37   37    5    0     120.275     -0.296      0.011     -0.002      0.250
 H15  C15 #15    C14    5   37   37    0     120.275     -0.296      0.004     -0.001      0.279
 C16  C15 #15    H15   37   37    5    0     120.149     -0.422      0.018     -0.005      0.250
 H15  C15 #15    C16    5   37   37    0     120.149     -0.422      0.004     -0.001      0.279
 N11  C16 #16    C15   58   37   37    0     121.411      1.359      0.034      0.035      0.300
 C15  C16 #16    N11   37   37   58    0     121.411      1.359      0.018      0.019      0.300
 N11  C16 #16    H16   58   37    5    0     118.777      5.461      0.034      0.139      0.300
 H16  C16 #16    N11    5   37   58    0     118.777      5.461      0.003      0.005      0.100
 C15  C16 #16    H16   37   37    5    0     119.811     -0.760      0.018     -0.009      0.250
 H16  C16 #16    C15    5   37   37    0     119.811     -0.760      0.003     -0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2212


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   N2   N3 #4         38 37 40 38         0.123       0.000      0.035
 N1   C2   N3   N2 #3         38 37 38 40        -0.136       0.000      0.035
 N2   C2   N3   N1 #1         40 37 38 38         0.123       0.000      0.035
 C2   N2   H21  H22 #18       37 40 28 28       -37.320       0.122      0.004
 C2   N2   H22  H21 #17       37 40 28 28        38.088       0.127      0.004
 H21  N2   H22  C2 #2         28 40 28 37       -38.973       0.133      0.004
 N3   C4   C5   N9 #10        38 63 64 39         0.280       0.000      0.050
 N3   C4   N9   C5 #6         38 63 39 64        -0.279       0.000      0.050
 C5   C4   N9   N3 #4         64 63 39 38         0.232       0.000      0.050
 C4   C5   C6   N7 #8         63 64 37 66         0.208       0.000      0.040
 C4   C5   N7   C6 #7         63 64 66 37        -0.201       0.000      0.040
 C6   C5   N7   C4 #5         37 64 66 63         0.268       0.000      0.040
 N1   C6   C5   N11 #11       38 37 64 58        -0.218       0.000      0.035
 N1   C6   N11  C5 #6         38 37 58 64         0.210       0.000      0.035
 C5   C6   N11  N1 #1         64 37 58 38        -0.228       0.000      0.035
 N7   C8   N9   H8 #19        66 63 39  5         0.000       0.000      0.068
 N7   C8   H8   N9 #10        66 63  5 39         0.065       0.000      0.068
 N9   C8   H8   N7 #8         39 63  5 66        -0.062       0.000      0.068
 C4   N9   C8   H9 #20        63 39 63 23         0.306       0.000     -0.014
 C4   N9   H9   C8 #9         63 39 23 63        -0.361       0.000     -0.014
 C8   N9   H9   C4 #5         63 39 23 63         0.367       0.000     -0.014
 C6   N11  C12  C16 #16       37 58 37 37        -0.097       0.000      0.025
 C6   N11  C16  C12 #12       37 58 37 37         0.094       0.000      0.025
 C12  N11  C16  C6 #7         37 58 37 37        -0.095       0.000      0.025
 N11  C12  C13  H12 #21       58 37 37  5        -0.412       0.000      0.035
 N11  C12  H12  C13 #13       58 37  5 37         0.406       0.000      0.035
 C13  C12  H12  N11 #11       37 37  5 58        -0.402       0.000      0.035
 C12  C13  C14  H13 #22       37 37 37  5         0.000       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37         0.000       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37         0.000       0.000      0.015
 C13  C14  C15  H14 #23       37 37 37  5         0.000       0.000      0.015
 C13  C14  H14  C15 #15       37 37  5 37         0.000       0.000      0.015
 C15  C14  H14  C13 #13       37 37  5 37         0.000       0.000      0.015
 C14  C15  C16  H15 #24       37 37 37  5         0.106       0.000      0.015
 C14  C15  H15  C16 #16       37 37  5 37        -0.107       0.000      0.015
 C16  C15  H15  C14 #14       37 37  5 37         0.106       0.000      0.015
 N11  C16  C15  H16 #25       58 37 37  5        -0.315       0.000      0.035
 N11  C16  H16  C15 #15       58 37  5 37         0.307       0.000      0.035
 C15  C16  H16  N11 #11       37 37  5 58        -0.310       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3836


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N2 #3      H21      38  37  40  28     0    -162.367     0.367   0.000   4.000   0.000
 N1   C2 #2      N2 #3      H22      38  37  40  28     0     -24.349     0.680   0.000   4.000   0.000
 N1   C2 #2      N3 #4      C4       38  37  38  63     0      -1.169     0.003   0.000   7.000   0.000
 N1   C6 #7      C5 #6      C4       38  37  64  63     0       0.274     0.000   0.000   7.000   0.000
 N1   C6 #7      C5 #6      N7       38  37  64  66     0     179.980     0.000   0.000   7.000   0.000
 N1   C6 #7      N11 #11    C12      38  37  58  37     1     176.444     0.018   0.000   4.800   0.000
 N1   C6 #7      N11 #11    C16      38  37  58  37     1      -3.667     0.020   0.000   4.800   0.000
 C2   N1 #1      C6 #7      C5       37  38  37  64     0      -1.027     0.002   0.000   7.000   0.000
 C2   N1 #1      C6 #7      N11      37  38  37  58     0     178.731     0.003   0.000   7.000   0.000
 C2   N3 #4      C4 #5      C5       37  38  63  64     0       0.313     0.000   0.000   7.000   0.000
 C2   N3 #4      C4 #5      N9       37  38  63  39     0    -179.337     0.001   0.000   7.000   0.000
 N2   C2 #2      N1 #1      C6       40  37  38  37     0    -178.585     0.004   0.000   7.000   0.000
 N2   C2 #2      N3 #4      C4       40  37  38  63     0     178.983     0.002   0.000   7.000   0.000
 N3   C2 #2      N1 #1      C6       38  37  38  37     0       1.567     0.005   0.000   7.000   0.000
 N3   C2 #2      N2 #3      H21      38  37  40  28     0      17.495     0.361   0.000   4.000   0.000
 N3   C2 #2      N2 #3      H22      38  37  40  28     0     155.513     0.687   0.000   4.000   0.000
 N3   C4 #5      C5 #6      C6       38  63  64  37     0       0.084     0.000   0.000   7.000   0.000
 N3   C4 #5      C5 #6      N7       38  63  64  66     0    -179.695     0.000   0.000   7.000   0.000
 N3   C4 #5      N9 #10     C8       38  63  39  63     0     179.671     0.000   0.000   4.000   0.000
 N3   C4 #5      N9 #10     H9       38  63  39  23     0       0.048     0.000   0.000   4.000   0.000
 C4   C5 #6      C6 #7      N11      63  64  37  58     0    -179.462     0.001   0.000   7.000   0.000
 C4   C5 #6      N7 #8      C8       63  64  66  63     0       0.017     0.000   0.000   7.000   0.000
 C4   N9 #10     C8 #9      N7       63  39  63  66     0       0.053     0.000   0.000   4.000   0.000
 C4   N9 #10     C8 #9      H8       63  39  63   5     0    -179.879     0.000   0.000   4.000   0.000
 C5   C4 #5      N9 #10     C8       64  63  39  63     0      -0.039     0.000   0.000   4.000   0.000
 C5   C4 #5      N9 #10     H9       64  63  39  23     0    -179.662     0.000   0.000   4.000   0.000
 C5   C6 #7      N11 #11    C12      64  37  58  37     1      -3.809     0.021   0.000   4.800   0.000
 C5   C6 #7      N11 #11    C16      64  37  58  37     1     176.080     0.022   0.000   4.800   0.000
 C5   N7 #8      C8 #9      N9       64  66  63  39     0      -0.043     0.000   0.000   7.000   0.000
 C5   N7 #8      C8 #9      H8       64  66  63   5     0     179.886     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      N9       37  64  63  39     0     179.793     0.000   0.000   7.000   0.000
 C6   C5 #6      N7 #8      C8       37  64  66  63     0    -179.698     0.000   0.000   7.000   0.000
 C6   N11 #11    C12 #12    C13      37  58  37  37     0     179.841     0.000   0.000   6.000   0.000
 C6   N11 #11    C12 #12    H12      37  58  37   5     0      -0.634     0.001   0.000   6.000   0.000
 C6   N11 #11    C16 #16    C15      37  58  37  37     0    -179.847     0.000   0.000   6.000   0.000
 C6   N11 #11    C16 #16    H16      37  58  37   5     0      -0.207     0.000   0.000   6.000   0.000
 N7   C5 #6      C4 #5      N9       66  64  63  39     0       0.014     0.000   0.000   7.000   0.000
 N7   C5 #6      C6 #7      N11      66  64  37  58     0       0.243     0.000   0.000   7.000   0.000
 N7   C8 #9      N9 #10     H9       66  63  39  23     0     179.670     0.000   0.000   4.000   0.000
 N11  C12 #12    C13 #13    C14      58  37  37  37     0       0.013     0.000   0.000   7.000   0.000
 N11  C12 #12    C13 #13    H13      58  37  37   5     0     179.949     0.000   0.000   7.000   0.000
 N11  C16 #16    C15 #15    C14      58  37  37  37     0      -0.008     0.000   0.000   7.000   0.000
 N11  C16 #16    C15 #15    H15      58  37  37   5     0     179.869     0.000   0.000   7.000   0.000
 C12  N11 #11    C16 #16    C15      37  58  37  37     0       0.045     0.000   0.000   6.000   0.000
 C12  N11 #11    C16 #16    H16      37  58  37   5     0     179.685     0.000   0.000   6.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  37  37     0       0.024     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    H14      37  37  37   5     0    -179.968     0.000   0.000   7.000   0.000
 C13  C12 #12    N11 #11    C16      37  37  58  37     0      -0.047     0.000   0.000   6.000   0.000
 C13  C14 #14    C15 #15    C16      37  37  37  37     0      -0.026     0.000   0.000   7.000   0.000
 C13  C14 #14    C15 #15    H15      37  37  37   5     0    -179.903     0.000   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      37  37  37   5     0    -179.517     0.000   0.000   7.000   0.000
 C14  C15 #15    C16 #16    H16      37  37  37   5     0    -179.645     0.000   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      37  37  37   5     0    -179.912     0.000   0.000   7.000   0.000
 C16  N11 #11    C12 #12    H12      37  58  37   5     0     179.478     0.000   0.000   6.000   0.000
 C16  C15 #15    C14 #14    H14      37  37  37   5     0     179.966     0.000   0.000   7.000   0.000
 H8   C8 #9      N9 #10     H9        5  63  39  23     0      -0.263     0.000   0.000   4.000   0.000
 H12  C12 #12    C13 #13    H13       5  37  37   5     0       0.419     0.000   0.000   7.000   0.000
 H13  C13 #13    C14 #14    H14       5  37  37   5     0       0.096     0.000   0.000   7.000   0.000
 H14  C14 #14    C15 #15    H15       5  37  37   5     0       0.088     0.000   0.000   7.000   0.000
 H15  C15 #15    C16 #16    H16       5  37  37   5     0       0.232     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.2038


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -48.240    34.755    62.359   -27.604   -85.172     2.177

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       2.655    3.924    5.742   -1.818   -6.016  3.995  0.065 
 C4 #5      N2 #3       3.488    0.071    0.433   -0.362   -6.678  4.055  0.068 
 C5 #6      C2 #2       2.700    5.467    7.769   -2.302   14.814  4.193  0.068 
 C5 #6      N2 #3       4.071   -0.068    0.065   -0.132  -16.476  4.055  0.068 
 C6 #7      N2 #3       3.558    0.024    0.342   -0.318  -41.687  4.055  0.068 
 C6 #7      N3 #4       2.781    2.455    3.811   -1.355  -33.470  3.995  0.065 
 N7 #8      N1 #1       3.732   -0.071    0.060   -0.131   23.079  3.680  0.072 
 N7 #8      C2 #2       4.049   -0.061    0.046   -0.108  -32.970  3.955  0.063 
 N7 #8      N3 #4       3.555   -0.069    0.111   -0.180   22.141  3.680  0.072 
 C8 #9      N1 #1       4.453   -0.048    0.016   -0.064   -1.669  3.995  0.065 
 C8 #9      C2 #2       4.381   -0.063    0.038   -0.102    1.969  4.193  0.068 
 C8 #9      N3 #4       3.500    0.026    0.336   -0.309   -1.452  3.995  0.065 
 C8 #9      C6 #7       3.531    0.138    0.552   -0.414    1.703  4.193  0.068 
 N9 #10     N1 #1       4.005   -0.067    0.045   -0.113   -1.686  3.869  0.071 
 N9 #10     C2 #2       3.546    0.055    0.407   -0.352    1.656  4.095  0.069 
 N9 #10     C6 #7       3.483    0.106    0.501   -0.395    1.571  4.095  0.069 
 N11 #11    C2 #2       3.621   -0.030    0.207   -0.236   -4.054  3.975  0.064 
 N11 #11    N3 #4       4.230   -0.048    0.013   -0.061    3.651  3.708  0.072 
 N11 #11    C4 #5       3.717   -0.049    0.150   -0.199   -0.578  3.975  0.064 
 N11 #11    N7 #8       3.197    0.029    0.371   -0.341    3.598  3.650  0.072 
 N11 #11    C8 #9       4.422   -0.048    0.016   -0.064   -0.225  3.975  0.064 
 C12 #12    N1 #1       3.641   -0.031    0.209   -0.239   -8.827  3.995  0.065 
 C12 #12    C2 #2       4.773   -0.045    0.012   -0.058   10.460  4.193  0.068 
 C12 #12    C4 #5       4.324   -0.065    0.046   -0.111    1.688  4.193  0.068 
 C12 #12    C5 #6       2.956    2.223    3.521   -1.298    3.972  4.193  0.068 
 C12 #12    N7 #8       3.024    0.753    1.469   -0.716  -12.883  3.955  0.063 
 C12 #12    C8 #9       4.343   -0.065    0.043   -0.108    0.582  4.193  0.068 
 C13 #13    C5 #6       4.349   -0.064    0.042   -0.107   -2.573  4.193  0.068 
 C13 #13    C6 #7       3.741   -0.005    0.280   -0.285   -6.613  4.193  0.068 
 C13 #13    N7 #8       4.321   -0.050    0.020   -0.070    6.442  3.955  0.063 
 C14 #14    C6 #7       4.237   -0.067    0.059   -0.127   -7.796  4.193  0.068 
 C14 #14    N11 #11     2.785    2.254    3.534   -1.279    1.094  3.975  0.064 
 C15 #15    N1 #1       4.092   -0.064    0.048   -0.112    7.457  3.995  0.065 
 C15 #15    C6 #7       3.717    0.005    0.302   -0.297   -6.654  4.193  0.068 
 C15 #15    C12 #12     2.747    4.671    6.738   -2.067   -2.818  4.193  0.068 
 C16 #16    N1 #1       2.701    3.317    4.948   -1.631  -11.842  3.995  0.065 
 C16 #16    C2 #2       4.041   -0.064    0.108   -0.173   12.330  4.193  0.068 
 C16 #16    C4 #5       4.754   -0.046    0.013   -0.059    1.537  4.193  0.068 
 C16 #16    C5 #6       3.723    0.003    0.297   -0.294    3.164  4.193  0.068 
 C16 #16    N7 #8       4.543   -0.040    0.010   -0.051   -8.624  3.955  0.063 
 C16 #16    C13 #13     2.741    4.761    6.854   -2.093   -2.824  4.193  0.068 
 H21 #17    N3 #4       2.403   -0.015    0.036   -0.051  -23.030  2.540  0.018 
 H22 #18    N1 #1       2.463   -0.017    0.026   -0.043  -24.575  2.540  0.018 
 H8 #19     C4 #5       3.233    0.035    0.174   -0.139    1.199  3.793  0.025 
 H8 #19     C5 #6       3.202    0.047    0.194   -0.148    2.610  3.793  0.025 
 H9 #20     C5 #6       3.173   -0.023    0.076   -0.099    4.741  3.403  0.031 
 H9 #20     H8 #19      2.558   -0.012    0.063   -0.075    3.868  2.792  0.021 
 H12 #21    C4 #5       3.987   -0.023    0.013   -0.035    1.300  3.793  0.025 
 H12 #21    C5 #6       2.626    0.978    1.506   -0.528    4.229  3.793  0.025 
 H12 #21    C6 #7       2.684    0.771    1.230   -0.459    9.168  3.793  0.025 
 H12 #21    N7 #8       2.232    2.068    3.018   -0.950  -12.337  3.368  0.034 
 H12 #21    C8 #9       3.520   -0.017    0.063   -0.080    0.509  3.793  0.025 
 H12 #21    C14 #14     3.379   -0.001    0.103   -0.104   -1.634  3.793  0.025 
 H12 #21    C15 #15     3.830   -0.024    0.022   -0.046   -1.926  3.793  0.025 
 H12 #21    C16 #16     3.328    0.009    0.124   -0.115    2.333  3.793  0.025 
 H13 #22    N11 #11     3.376   -0.033    0.037   -0.070   -0.905  3.409  0.033 
 H13 #22    C15 #15     3.377   -0.001    0.104   -0.105   -1.635  3.793  0.025 
 H13 #22    C16 #16     3.830   -0.024    0.022   -0.046    2.709  3.793  0.025 
 H13 #22    H12 #21     2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H14 #23    C12 #12     3.396   -0.004    0.097   -0.101    2.287  3.793  0.025 
 H14 #23    C16 #16     3.393   -0.003    0.099   -0.102    2.290  3.793  0.025 
 H14 #23    H13 #22     2.486    0.051    0.188   -0.137    2.209  2.970  0.022 
 H15 #24    N11 #11     3.380   -0.033    0.037   -0.069   -0.904  3.409  0.033 
 H15 #24    C12 #12     3.835   -0.024    0.021   -0.046    2.705  3.793  0.025 
 H15 #24    C13 #13     3.378   -0.001    0.104   -0.105   -1.635  3.793  0.025 
 H15 #24    H14 #23     2.487    0.051    0.187   -0.137    2.209  2.970  0.022 
 H16 #25    N1 #1       2.299    1.871    2.746   -0.874  -13.149  3.450  0.032 
 H16 #25    C2 #2       3.554   -0.019    0.056   -0.075    9.950  3.793  0.025 
 H16 #25    C5 #6       3.998   -0.022    0.012   -0.035    2.796  3.793  0.025 
 H16 #25    C6 #7       2.604    1.068    1.625   -0.557    9.446  3.793  0.025 
 H16 #25    C12 #12     3.324    0.010    0.126   -0.116    2.336  3.793  0.025 
 H16 #25    C13 #13     3.829   -0.024    0.022   -0.046   -1.926  3.793  0.025 
 H16 #25    C14 #14     3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H16 #25    H15 #24     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUDPOJ

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    C1 #3         3    C2 #4         2
 H2 #5        29    C2G #6        2    O2G #7        6    H2G #8       29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       OC=C   C1 #3       C=OR   C2 #4       C=C 
 H2 #5       HOCC   C2G #6      C=C    O2G #7      OC=C   H2G #8      HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.527    C1 #3      0.541    C2 #4      0.091
 H2 #5      0.450    C2G #6     0.091    O2G #7    -0.527    H2G #8     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 H2 #5      0.000    C2G #6     0.000    O2G #7     0.000    H2G #8     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     99.29055
 
 Bond Stretching          0.19725
 Angle Bending            3.73644
 Out-of-Plane Bending    26.26733
 Stretch-Bend            -0.17848
 Bond Torsion
     Rotatable Bonds      4.93738
     Ring Bonds          28.12116
     Total Torsion       33.05854
 Nonbonded
     vdW Repulsion        5.09871
     vdW Attraction      -3.03925
     Net vdW              2.05946
 Electrostatic           34.15001
 
     RMS gradient =  1.97E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #3          7    3     0      1.212    1.222   -0.010     0.099    12.950
 O2 #2      C2 #4          6    2     0      1.376    1.373    0.003     0.003     5.520
 O2 #2      H2 #5          6   29     0      0.977    0.973    0.004     0.009     7.839
 C1 #3      C2 #4          3    2     1      1.476    1.468    0.008     0.023     4.565
 C1 #3      C2G #6         3    2     1      1.476    1.468    0.008     0.023     4.565
 C2 #4      C2G #6         2    2     0      1.327    1.333   -0.006     0.029     9.505
 C2G #6     O2G #7         2    6     0      1.376    1.373    0.003     0.003     5.520
 O2G #7     H2G #8         6   29     0      0.977    0.973    0.004     0.009     7.839

      TOTAL BOND STRAIN ENERGY =     0.1972


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O2 #2      H2     2    6   29    0     106.537    105.727      0.810      0.012      0.816
 O1   C1 #3      C2     7    3    2    1     128.406    122.623      5.783      0.659      0.936
 O1   C1 #3      C2G    7    3    2    1     128.406    122.623      5.783      0.659      0.936
 C2   C1 #3      C2G    2    3    2    6      53.390     62.792     -9.402      0.324      0.157
 O2   C2 #4      C1     6    2    3    1     122.379    116.738      5.641      0.765      1.142
 O2   C2 #4      C2G    6    2    2    0     124.175    121.267      2.908      0.203      1.117
 C1   C2 #4      C2G    3    2    2    5      63.305     59.145      4.160      0.068      0.184
 C1   C2G #6     C2     3    2    2    5      63.305     59.145      4.160      0.068      0.184
 C1   C2G #6     O2G    3    2    6    1     122.379    116.738      5.641      0.765      1.142
 C2   C2G #6     O2G    2    2    6    0     124.175    121.267      2.908      0.203      1.117
 C2G  O2G #7     H2G    2    6   29    0     106.537    105.727      0.810      0.012      0.816

     TOTAL ANGLE STRAIN ENERGY =     3.7364


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O2 #2      H2     2    6   29    0     106.537      0.810      0.003      0.001      0.259
 H2   O2 #2      C2    29    6    2    0     106.537      0.810      0.004      0.001      0.163
 O1   C1 #3      C2     7    3    2    1     128.406      5.783     -0.010     -0.118      0.794
 C2   C1 #3      O1     2    3    7    1     128.406      5.783      0.008      0.026      0.214
 O1   C1 #3      C2G    7    3    2    1     128.406      5.783     -0.010     -0.118      0.794
 C2G  C1 #3      O1     2    3    7    1     128.406      5.783      0.008      0.026      0.214
 C2   C1 #3      C2G    2    3    2    8      53.390     -9.402      0.008     -0.060      0.300
 C2G  C1 #3      C2     2    3    2    8      53.390     -9.402      0.008     -0.060      0.300
 O2   C2 #4      C1     6    2    3    1     122.379      5.641      0.003      0.011      0.300
 C1   C2 #4      O2     3    2    6    1     122.379      5.641      0.008      0.036      0.300
 O2   C2 #4      C2G    6    2    2    0     124.175      2.908      0.003      0.011      0.576
 C2G  C2 #4      O2     2    2    6    0     124.175      2.908     -0.006     -0.006      0.118
 C1   C2 #4      C2G    3    2    2    7      63.305      4.160      0.008      0.026      0.300
 C2G  C2 #4      C1     2    2    3    7      63.305      4.160     -0.006     -0.020      0.300
 C1   C2G #6     C2     3    2    2    7      63.305      4.160      0.008      0.026      0.300
 C2   C2G #6     C1     2    2    3    7      63.305      4.160     -0.006     -0.020      0.300
 C1   C2G #6     O2G    3    2    6    1     122.379      5.641      0.008      0.036      0.300
 O2G  C2G #6     C1     6    2    3    1     122.379      5.641      0.003      0.011      0.300
 C2   C2G #6     O2G    2    2    6    0     124.175      2.908     -0.006     -0.006      0.118
 O2G  C2G #6     C2     6    2    2    0     124.175      2.908      0.003      0.011      0.576
 C2G  O2G #7     H2G    2    6   29    0     106.537      0.810      0.003      0.001      0.259
 H2G  O2G #7     C2G   29    6    2    0     106.537      0.810      0.004      0.001      0.163

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1785


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C2G #6         7  3  2  2       -47.407       6.405      0.130
 O1   C1   C2G  C2 #4          7  3  2  2        47.407       6.405      0.130
 C2   C1   C2G  O1 #1          2  3  2  7       -45.945       6.016      0.130
 O2   C2   C1   C2G #6         6  2  3  2        53.944       1.276      0.020
 O2   C2   C2G  C1 #3          6  2  2  3       -55.614       1.356      0.020
 C1   C2   C2G  O2 #2          3  2  2  6        49.836       1.089      0.020
 C1   C2G  C2   O2G #7         3  2  2  6       -49.836       1.089      0.020
 C1   C2G  O2G  C2 #4          3  2  6  2        53.944       1.276      0.020
 C2   C2G  O2G  C1 #3          2  2  6  3       -55.614       1.356      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    26.2673


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #3      C2 #4      O2        7   3   2   6     1      -1.699     0.002   0.000   2.500   0.000
 O1   C1 #3      C2 #4      C2G       7   3   2   2     1     113.492     1.773   0.362   1.978   0.000
 O1   C1 #3      C2G #6     C2        7   3   2   2     1    -113.493     1.773   0.362   1.978   0.000
 O1   C1 #3      C2G #6     O2G       7   3   2   6     1       1.698     0.002   0.000   2.500   0.000
 O2   C2 #4      C1 #3      C2G       6   2   3   2     1    -115.191     2.047   0.000   2.500   0.000
 O2   C2 #4      C2G #6     C1        6   2   2   3     0     112.526    10.239   0.000  12.000   0.000
 O2   C2 #4      C2G #6     O2G       6   2   2   6     0       0.000     0.000   0.000  12.000   0.000
 C1   C2 #4      O2 #2      H2        3   2   6  29     2      -0.572     0.000   0.000   3.600   0.000
 C1   C2 #4      C2G #6     O2G       3   2   2   6     0    -112.526    10.239   0.000  12.000   0.000
 C1   C2G #6     O2G #7     H2G       3   2   6  29     2       0.572     0.000   0.000   3.600   0.000
 C2   C1 #3      C2G #6     O2G       2   3   2   6     1     115.191     2.047   0.000   2.500   0.000
 C2   C2G #6     O2G #7     H2G       2   2   6  29     0      78.307     2.468  -0.215   2.810  -0.456
 H2   O2 #2      C2 #4      C2G      29   6   2   2     0     -78.308     2.468  -0.215   2.810  -0.456

   TOTAL TORSION STRAIN ENERGY =    33.0585


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    41.147     2.059     5.099    -3.039    34.150     4.937

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.974    0.149    0.610   -0.461   24.728  3.526  0.076 
 H2 #5      O1 #1       2.511   -0.018    0.013   -0.032  -33.265  2.443  0.019 
 H2 #5      C1 #3       2.464    0.538    0.971   -0.433   24.126  3.299  0.033 
 C2G #6     H2 #5       2.724    0.185    0.450   -0.266    3.681  3.403  0.031 
 O2G #7     O1 #1       2.974    0.149    0.610   -0.461   24.728  3.526  0.076 
 O2G #7     O2 #2       2.872    0.387    1.000   -0.613   23.645  3.558  0.076 
 H2G #8     O1 #1       2.511   -0.018    0.013   -0.032  -33.265  2.443  0.019 
 H2G #8     C1 #3       2.464    0.538    0.971   -0.433   24.126  3.299  0.033 
 H2G #8     C2 #4       2.724    0.185    0.450   -0.266    3.681  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUDXUX
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        42    N2 #2        34    C1 #3         4    C2 #4         1
 C3 #5         1    H28 #6       36    H29 #7       36    H21 #8        5
 H22 #9        5    H31 #10       5    H32 #11       5    H33 #12       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NSP    N2 #2       NR+    C1 #3       CSP    C2 #4       CR  
 C3 #5       CR     H28 #6      HNR+   H29 #7      HNR+   H21 #8      HC  
 H22 #9      HC     H31 #10     HC     H32 #11     HC     H33 #12     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.557    N2 #2     -0.906    C1 #3      0.357    C2 #4      0.703
 C3 #5      0.503    H28 #6     0.450    H29 #7     0.450    H21 #8     0.000
 H22 #9     0.000    H31 #10    0.000    H32 #11    0.000    H33 #12    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      1.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    H28 #6     0.000    H29 #7     0.000    H21 #8     0.000
 H22 #9     0.000    H31 #10    0.000    H32 #11    0.000    H33 #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     14.66699
 
 Bond Stretching          0.32726
 Angle Bending            1.33005
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.14671
 Bond Torsion
     Rotatable Bonds      0.12307
     Ring Bonds           0.00000
     Total Torsion        0.12307
 Nonbonded
     vdW Repulsion        7.28983
     vdW Attraction      -4.74987
     Net vdW              2.53997
 Electrostatic           10.19994
 
     RMS gradient =  3.09E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3         42    4     0      1.158    1.160   -0.002     0.003    16.582
 N2 #2      C2 #4         34    1     0      1.511    1.480    0.031     0.257     3.844
 N2 #2      C3 #5         34    1     0      1.491    1.480    0.011     0.031     3.844
 N2 #2      H28 #6        34   36     0      1.028    1.028    0.000     0.000     6.163
 N2 #2      H29 #7        34   36     0      1.031    1.028    0.003     0.004     6.163
 C1 #3      C2 #4          4    1     0      1.469    1.459    0.010     0.031     4.707
 C2 #4      H21 #8         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H22 #9         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      H31 #10        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #5      H32 #11        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #5      H33 #12        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.3273


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N2 #2      C3     1   34    1    0     115.089    112.251      2.838      0.149      0.862
 C2   N2 #2      H28    1   34   36    0     108.800    111.206     -2.406      0.074      0.576
 C2   N2 #2      H29    1   34   36    0     108.879    111.206     -2.327      0.069      0.576
 C3   N2 #2      H28    1   34   36    0     108.881    111.206     -2.325      0.069      0.576
 C3   N2 #2      H29    1   34   36    0     108.815    111.206     -2.391      0.073      0.576
 H28  N2 #2      H29   36   34   36    0     105.992    107.787     -1.795      0.041      0.578
 N1   C1 #3      C2    42    4    1    0     175.553    180.000     -4.447      0.201      0.463
 N2   C2 #4      C1    34    1    4    0     111.340    108.160      3.180      0.249      1.148
 N2   C2 #4      H21   34    1    5    0     105.831    106.224     -0.393      0.003      0.872
 N2   C2 #4      H22   34    1    5    0     107.174    106.224      0.950      0.017      0.872
 C1   C2 #4      H21    4    1    5    0     110.868    111.417     -0.548      0.004      0.615
 C1   C2 #4      H22    4    1    5    0     112.395    111.417      0.978      0.013      0.615
 H21  C2 #4      H22    5    1    5    0     108.946    108.836      0.110      0.000      0.516
 N2   C3 #5      H31   34    1    5    0     107.208    106.224      0.984      0.018      0.872
 N2   C3 #5      H32   34    1    5    0     108.846    106.224      2.622      0.129      0.872
 N2   C3 #5      H33   34    1    5    0     108.308    106.224      2.084      0.082      0.872
 H31  C3 #5      H32    5    1    5    0     110.290    108.836      1.454      0.024      0.516
 H31  C3 #5      H33    5    1    5    0     110.476    108.836      1.640      0.030      0.516
 H32  C3 #5      H33    5    1    5    0     111.578    108.836      2.742      0.083      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.3300


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N2 #2      C3     1   34    1    0     115.089      2.838      0.031      0.045      0.202
 C3   N2 #2      C2     1   34    1    0     115.089      2.838      0.011      0.016      0.202
 C2   N2 #2      H28    1   34   36    0     108.800     -2.406      0.031     -0.030      0.160
 H28  N2 #2      C2    36   34    1    0     108.800     -2.406      0.000      0.000     -0.009
 C2   N2 #2      H29    1   34   36    0     108.879     -2.327      0.031     -0.029      0.160
 H29  N2 #2      C2    36   34    1    0     108.879     -2.327      0.003      0.000     -0.009
 C3   N2 #2      H28    1   34   36    0     108.881     -2.325      0.011     -0.010      0.160
 H28  N2 #2      C3    36   34    1    0     108.881     -2.325      0.000      0.000     -0.009
 C3   N2 #2      H29    1   34   36    0     108.815     -2.391      0.011     -0.010      0.160
 H29  N2 #2      C3    36   34    1    0     108.815     -2.391      0.003      0.000     -0.009
 H28  N2 #2      H29   36   34   36    0     105.992     -1.795      0.000      0.000      0.087
 H29  N2 #2      H28   36   34   36    0     105.992     -1.795      0.003     -0.001      0.087
 N2   C2 #4      C1    34    1    4    0     111.340      3.180      0.031      0.075      0.300
 C1   C2 #4      N2     4    1   34    0     111.340      3.180      0.010      0.023      0.300
 N2   C2 #4      H21   34    1    5    0     105.831     -0.393      0.031     -0.011      0.342
 H21  C2 #4      N2     5    1   34    0     105.831     -0.393      0.001      0.000     -0.003
 N2   C2 #4      H22   34    1    5    0     107.174      0.950      0.031      0.026      0.342
 H22  C2 #4      N2     5    1   34    0     107.174      0.950      0.001      0.000     -0.003
 C1   C2 #4      H21    4    1    5    0     110.868     -0.548      0.010     -0.004      0.300
 H21  C2 #4      C1     5    1    4    0     110.868     -0.548      0.001      0.000      0.100
 C1   C2 #4      H22    4    1    5    0     112.395      0.978      0.010      0.007      0.300
 H22  C2 #4      C1     5    1    4    0     112.395      0.978      0.001      0.000      0.100
 H21  C2 #4      H22    5    1    5    0     108.946      0.110      0.001      0.000      0.115
 H22  C2 #4      H21    5    1    5    0     108.946      0.110      0.001      0.000      0.115
 N2   C3 #5      H31   34    1    5    0     107.208      0.984      0.011      0.009      0.342
 H31  C3 #5      N2     5    1   34    0     107.208      0.984     -0.001      0.000     -0.003
 N2   C3 #5      H32   34    1    5    0     108.846      2.622      0.011      0.024      0.342
 H32  C3 #5      N2     5    1   34    0     108.846      2.622     -0.001      0.000     -0.003
 N2   C3 #5      H33   34    1    5    0     108.308      2.084      0.011      0.019      0.342
 H33  C3 #5      N2     5    1   34    0     108.308      2.084     -0.001      0.000     -0.003
 H31  C3 #5      H32    5    1    5    0     110.290      1.454     -0.001      0.000      0.115
 H32  C3 #5      H31    5    1    5    0     110.290      1.454     -0.001      0.000      0.115
 H31  C3 #5      H33    5    1    5    0     110.476      1.640     -0.001      0.000      0.115
 H33  C3 #5      H31    5    1    5    0     110.476      1.640     -0.001      0.000      0.115
 H32  C3 #5      H33    5    1    5    0     111.578      2.742     -0.001     -0.001      0.115
 H33  C3 #5      H32    5    1    5    0     111.578      2.742     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1467


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #4      N2 #2      C3        4   1  34   1     0      68.684     0.013   0.000   0.000   0.250
 C1   C2 #4      N2 #2      H28       4   1  34  36     0    -168.847     0.021   0.000   0.000   0.250
 C1   C2 #4      N2 #2      H29       4   1  34  36     0     -53.760     0.007   0.000   0.000   0.250
 C2   N2 #2      C3 #5      H31       1  34   1   5     0     177.075     0.001   0.000   0.000   0.247
 C2   N2 #2      C3 #5      H32       1  34   1   5     0     -63.632     0.002   0.000   0.000   0.247
 C2   N2 #2      C3 #5      H33       1  34   1   5     0      57.852     0.001   0.000   0.000   0.247
 C3   N2 #2      C2 #4      H21       1  34   1   5     0    -170.764     0.014   0.000   0.000   0.247
 C3   N2 #2      C2 #4      H22       1  34   1   5     0     -54.605     0.005   0.000   0.000   0.247
 H28  N2 #2      C2 #4      H21      36  34   1   5     0     -48.295     0.024   0.000   0.000   0.259
 H28  N2 #2      C2 #4      H22      36  34   1   5     0      67.864     0.011   0.000   0.000   0.259
 H28  N2 #2      C3 #5      H31      36  34   1   5     0      54.649     0.005   0.000   0.000   0.259
 H28  N2 #2      C3 #5      H32      36  34   1   5     0     173.943     0.006   0.000   0.000   0.259
 H28  N2 #2      C3 #5      H33      36  34   1   5     0     -64.574     0.004   0.000   0.000   0.259
 H29  N2 #2      C2 #4      H21      36  34   1   5     0      66.792     0.008   0.000   0.000   0.259
 H29  N2 #2      C2 #4      H22      36  34   1   5     0    -177.049     0.002   0.000   0.000   0.259
 H29  N2 #2      C3 #5      H31      36  34   1   5     0     -60.447     0.000   0.000   0.000   0.259
 H29  N2 #2      C3 #5      H32      36  34   1   5     0      58.847     0.000   0.000   0.000   0.259
 H29  N2 #2      C3 #5      H33      36  34   1   5     0    -179.670     0.000   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =     0.1231


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    12.863     2.540     7.290    -4.750    10.200     0.123

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #2      N1 #1       3.437    0.012    0.336   -0.324   36.055  3.890  0.072 
 C3 #5      N1 #1       3.821   -0.069    0.095   -0.163  -24.036  3.914  0.070 
 C3 #5      C1 #3       3.086    0.849    1.630   -0.782   14.265  4.053  0.067 
 H28 #6     C1 #3       3.329   -0.031    0.039   -0.070   11.844  3.384  0.032 
 H29 #7     C1 #3       2.628    0.302    0.627   -0.325   14.944  3.384  0.032 
 H21 #8     N1 #1       3.198   -0.006    0.114   -0.120    0.000  3.563  0.030 
 H21 #8     C3 #5       3.420   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H21 #8     H28 #6      2.297    0.074    0.224   -0.150    0.000  2.792  0.021 
 H21 #8     H29 #7      2.418    0.017    0.125   -0.108    0.000  2.792  0.021 
 H22 #9     N1 #1       3.219   -0.010    0.106   -0.115    0.000  3.563  0.030 
 H22 #9     C3 #5       2.714    0.407    0.756   -0.349    0.000  3.599  0.028 
 H22 #9     H28 #6      2.442    0.009    0.111   -0.101    0.000  2.792  0.021 
 H31 #10    C2 #4       3.441   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H31 #10    H28 #6      2.339    0.049    0.183   -0.134    0.000  2.792  0.021 
 H31 #10    H29 #7      2.376    0.032    0.153   -0.121    0.000  2.792  0.021 
 H32 #11    N1 #1       3.222   -0.010    0.104   -0.115    0.000  3.563  0.030 
 H32 #11    C1 #3       2.794    0.444    0.789   -0.344    0.000  3.763  0.025 
 H32 #11    C2 #4       2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H32 #11    H28 #6      2.958   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H32 #11    H29 #7      2.390    0.026    0.143   -0.116    0.000  2.792  0.021 
 H32 #11    H22 #9      3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H33 #12    C1 #3       3.462   -0.015    0.071   -0.086    0.000  3.763  0.025 
 H33 #12    C2 #4       2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H33 #12    H28 #6      2.419    0.016    0.124   -0.108    0.000  2.792  0.021 
 H33 #12    H29 #7      2.957   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H33 #12    H22 #9      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUFDIT

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         3    N3 #3        10    C4 #4         3
 C5 #5         1    C6 #6         1    O2 #7         7    C7 #8         1
 O4 #9         7    O5 #10        6    O6 #11        6    O8 #12        6
 H1 #13       28    H3 #14       28    H6 #15        5    H71 #16       5
 H72 #17       5    H73 #18       5    H5 #19       21    H8 #20       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       CONN   N3 #3       NC=O   C4 #4       C=ON
 C5 #5       CR     C6 #6       CR     O2 #7       O=CN   C7 #8       CR  
 O4 #9       O=CN   O5 #10      OR     O6 #11      OR     O8 #12      -O- 
 H1 #13      HNCO   H3 #14      HNCO   H6 #15      HC     H71 #16     HC  
 H72 #17     HC     H73 #18     HC     H5 #19      HOR    H8 #20      HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.730    C2 #2      0.690    N3 #3     -0.490    C4 #4      0.569
 C5 #5      0.341    C6 #6      0.580    O2 #7     -0.570    C7 #8      0.000
 O4 #9     -0.570    O5 #10    -0.680    O6 #11    -0.280    O8 #12    -0.400
 H1 #13     0.370    H3 #14     0.370    H6 #15     0.000    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H5 #19     0.400    H8 #20     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    O2 #7      0.000    C7 #8      0.000
 O4 #9      0.000    O5 #10     0.000    O6 #11     0.000    O8 #12     0.000
 H1 #13     0.000    H3 #14     0.000    H6 #15     0.000    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H5 #19     0.000    H8 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -61.71479
 
 Bond Stretching          1.47959
 Angle Bending            7.75078
 Out-of-Plane Bending    -1.68738
 Stretch-Bend             0.30226
 Bond Torsion
     Rotatable Bonds     -3.37609
     Ring Bonds          10.05641
     Total Torsion        6.68032
 Nonbonded
     vdW Repulsion       32.85034
     vdW Attraction     -19.77120
     Net vdW             13.07913
 Electrostatic          -89.31949
 
     RMS gradient =  3.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    3     0      1.355    1.369   -0.014     0.080     5.829
 N1 #1      C6 #6         10    1     0      1.440    1.436    0.004     0.005     4.664
 N1 #1      H1 #13        10   28     0      1.011    1.015   -0.004     0.008     6.663
 C2 #2      N3 #3          3   10     0      1.361    1.369   -0.008     0.030     5.829
 C2 #2      O2 #7          3    7     0      1.226    1.222    0.004     0.012    12.950
 N3 #3      C4 #4         10    3     0      1.372    1.369    0.003     0.003     5.829
 N3 #3      H3 #14        10   28     0      1.010    1.015   -0.005     0.010     6.663
 C4 #4      C5 #5          3    1     0      1.534    1.492    0.042     0.499     4.190
 C4 #4      O4 #9          3    7     0      1.230    1.222    0.008     0.063    12.950
 C5 #5      C6 #6          1    1     0      1.540    1.508    0.032     0.296     4.258
 C5 #5      C7 #8          1    1     0      1.533    1.508    0.025     0.184     4.258
 C5 #5      O5 #10         1    6     0      1.428    1.418    0.010     0.039     5.047
 C6 #6      O6 #11         1    6     0      1.441    1.418    0.023     0.184     5.047
 C6 #6      H6 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #8      H71 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      H72 #17        1    5     0      1.097    1.093    0.004     0.004     4.766
 C7 #8      H73 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 O5 #10     H5 #19         6   21     0      0.978    0.972    0.006     0.021     7.794
 O6 #11     O8 #12         6    6     0      1.458    1.449    0.009     0.023     4.088
 O8 #12     H8 #20         6   21     0      0.976    0.972    0.004     0.011     7.794

      TOTAL BOND STRAIN ENERGY =     1.4796


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   10    1    0     122.599    119.600      2.999      0.158      0.821
 C2   N1 #1      H1     3   10   28    0     114.669    120.277     -5.608      0.412      0.575
 C6   N1 #1      H1     1   10   28    0     118.348    120.066     -1.718      0.036      0.552
 N1   C2 #2      N3    10    3   10    0     117.177    114.923      2.254      0.177      1.612
 N1   C2 #2      O2    10    3    7    0     120.823    127.152     -6.329      0.832      0.907
 N3   C2 #2      O2    10    3    7    0     121.982    127.152     -5.170      0.551      0.907
 C2   N3 #3      C4     3   10    3    0     124.697    120.274      4.423      0.295      0.709
 C2   N3 #3      H3     3   10   28    0     114.182    120.277     -6.095      0.488      0.575
 C4   N3 #3      H3     3   10   28    0     115.278    120.277     -4.999      0.326      0.575
 N3   C4 #4      C5    10    3    1    0     115.929    112.735      3.194      0.215      0.984
 N3   C4 #4      O4    10    3    7    0     120.754    127.152     -6.398      0.850      0.907
 C5   C4 #4      O4     1    3    7    0     123.316    124.410     -1.094      0.025      0.938
 C4   C5 #5      C6     3    1    1    0     107.340    107.517     -0.177      0.001      0.777
 C4   C5 #5      C7     3    1    1    0     107.840    107.517      0.323      0.002      0.777
 C4   C5 #5      O5     3    1    6    0     112.864    104.112      8.752      0.833      0.528
 C6   C5 #5      C7     1    1    1    0     110.778    109.608      1.170      0.025      0.851
 C6   C5 #5      O5     1    1    6    0     111.179    108.133      3.046      0.198      0.992
 C7   C5 #5      O5     1    1    6    0     106.822    108.133     -1.311      0.038      0.992
 N1   C6 #6      C5    10    1    1    0     114.078    109.960      4.118      0.379      1.050
 N1   C6 #6      O6    10    1    6    0     109.014    108.568      0.446      0.006      1.432
 N1   C6 #6      H6    10    1    5    0     106.351    107.646     -1.295      0.027      0.740
 C5   C6 #6      O6     1    1    6    0     113.128    108.133      4.995      0.524      0.992
 C5   C6 #6      H6     1    1    5    0     109.206    110.549     -1.343      0.025      0.636
 O6   C6 #6      H6     6    1    5    0     104.404    108.577     -4.173      0.307      0.781
 C5   C7 #8      H71    1    1    5    0     112.672    110.549      2.123      0.062      0.636
 C5   C7 #8      H72    1    1    5    0     110.474    110.549     -0.075      0.000      0.636
 C5   C7 #8      H73    1    1    5    0     110.778    110.549      0.229      0.001      0.636
 H71  C7 #8      H72    5    1    5    0     107.712    108.836     -1.124      0.014      0.516
 H71  C7 #8      H73    5    1    5    0     108.456    108.836     -0.380      0.002      0.516
 H72  C7 #8      H73    5    1    5    0     106.506    108.836     -2.330      0.062      0.516
 C5   O5 #10     H5     1    6   21    0     105.935    106.503     -0.568      0.006      0.793
 C6   O6 #11     O8     1    6    6    0     108.507    103.905      4.602      0.847      1.884
 O6   O8 #12     H8     6    6   21    0      96.682     95.697      0.985      0.029      1.362

     TOTAL ANGLE STRAIN ENERGY =     7.7508


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C6     3   10    1    0     122.599      2.999     -0.014     -0.035      0.340
 C6   N1 #1      C2     1   10    3    0     122.599      2.999      0.004     -0.001     -0.021
 C2   N1 #1      H1     3   10   28    0     114.669     -5.608     -0.014      0.026      0.137
 H1   N1 #1      C2    28   10    3    0     114.669     -5.608     -0.004      0.004      0.066
 C6   N1 #1      H1     1   10   28    0     118.348     -1.718      0.004     -0.002      0.155
 H1   N1 #1      C6    28   10    1    0     118.348     -1.718     -0.004     -0.001     -0.051
 N1   C2 #2      N3    10    3   10    0     117.177      2.254     -0.014     -0.081      1.050
 N3   C2 #2      N1    10    3   10    0     117.177      2.254     -0.008     -0.050      1.050
 N1   C2 #2      O2    10    3    7    0     120.823     -6.329     -0.014      0.077      0.353
 O2   C2 #2      N1     7    3   10    0     120.823     -6.329      0.004     -0.044      0.771
 N3   C2 #2      O2    10    3    7    0     121.982     -5.170     -0.008      0.038      0.353
 O2   C2 #2      N3     7    3   10    0     121.982     -5.170      0.004     -0.036      0.771
 C2   N3 #3      C4     3   10    3    0     124.697      4.423     -0.008      0.020     -0.219
 C4   N3 #3      C2     3   10    3    0     124.697      4.423      0.003     -0.007     -0.219
 C2   N3 #3      H3     3   10   28    0     114.182     -6.095     -0.008      0.017      0.137
 H3   N3 #3      C2    28   10    3    0     114.182     -6.095     -0.005      0.005      0.066
 C4   N3 #3      H3     3   10   28    0     115.278     -4.999      0.003     -0.005      0.137
 H3   N3 #3      C4    28   10    3    0     115.278     -4.999     -0.005      0.004      0.066
 N3   C4 #4      C5    10    3    1    0     115.929      3.194      0.003      0.017      0.732
 C5   C4 #4      N3     1    3   10    0     115.929      3.194      0.042      0.076      0.223
 N3   C4 #4      O4    10    3    7    0     120.754     -6.398      0.003     -0.016      0.353
 O4   C4 #4      N3     7    3   10    0     120.754     -6.398      0.008     -0.102      0.771
 C5   C4 #4      O4     1    3    7    0     123.316     -1.094      0.042     -0.018      0.154
 O4   C4 #4      C5     7    3    1    0     123.316     -1.094      0.008     -0.019      0.856
 C4   C5 #5      C6     3    1    1    0     107.340     -0.177      0.042     -0.002      0.092
 C6   C5 #5      C4     1    1    3    0     107.340     -0.177      0.032     -0.003      0.211
 C4   C5 #5      C7     3    1    1    0     107.840      0.323      0.042      0.003      0.092
 C7   C5 #5      C4     1    1    3    0     107.840      0.323      0.025      0.004      0.211
 C4   C5 #5      O5     3    1    6    0     112.864      8.752      0.042     -0.034     -0.036
 O5   C5 #5      C4     6    1    3    0     112.864      8.752      0.010      0.105      0.456
 C6   C5 #5      C7     1    1    1    0     110.778      1.170      0.032      0.019      0.206
 C7   C5 #5      C6     1    1    1    0     110.778      1.170      0.025      0.015      0.206
 C6   C5 #5      O5     1    1    6    0     111.179      3.046      0.032      0.042      0.173
 O5   C5 #5      C6     6    1    1    0     111.179      3.046      0.010      0.033      0.417
 C7   C5 #5      O5     1    1    6    0     106.822     -1.311      0.025     -0.014      0.173
 O5   C5 #5      C7     6    1    1    0     106.822     -1.311      0.010     -0.014      0.417
 N1   C6 #6      C5    10    1    1    0     114.078      4.118      0.004      0.013      0.338
 C5   C6 #6      N1     1    1   10    0     114.078      4.118      0.032      0.062      0.187
 N1   C6 #6      O6    10    1    6    0     109.014      0.446      0.004      0.001      0.300
 O6   C6 #6      N1     6    1   10    0     109.014      0.446      0.023      0.008      0.300
 N1   C6 #6      H6    10    1    5    0     106.351     -1.295      0.004     -0.003      0.261
 H6   C6 #6      N1     5    1   10    0     106.351     -1.295      0.003      0.000      0.043
 C5   C6 #6      O6     1    1    6    0     113.128      4.995      0.032      0.070      0.173
 O6   C6 #6      C5     6    1    1    0     113.128      4.995      0.023      0.121      0.417
 C5   C6 #6      H6     1    1    5    0     109.206     -1.343      0.032     -0.025      0.227
 H6   C6 #6      C5     5    1    1    0     109.206     -1.343      0.003     -0.001      0.070
 O6   C6 #6      H6     6    1    5    0     104.404     -4.173      0.023     -0.105      0.436
 H6   C6 #6      O6     5    1    6    0     104.404     -4.173      0.003      0.000      0.013
 C5   C7 #8      H71    1    1    5    0     112.672      2.123      0.025      0.030      0.227
 H71  C7 #8      C5     5    1    1    0     112.672      2.123      0.002      0.001      0.070
 C5   C7 #8      H72    1    1    5    0     110.474     -0.075      0.025     -0.001      0.227
 H72  C7 #8      C5     5    1    1    0     110.474     -0.075      0.004      0.000      0.070
 C5   C7 #8      H73    1    1    5    0     110.778      0.229      0.025      0.003      0.227
 H73  C7 #8      C5     5    1    1    0     110.778      0.229      0.003      0.000      0.070
 H71  C7 #8      H72    5    1    5    0     107.712     -1.124      0.002     -0.001      0.115
 H72  C7 #8      H71    5    1    5    0     107.712     -1.124      0.004     -0.001      0.115
 H71  C7 #8      H73    5    1    5    0     108.456     -0.380      0.002      0.000      0.115
 H73  C7 #8      H71    5    1    5    0     108.456     -0.380      0.003      0.000      0.115
 H72  C7 #8      H73    5    1    5    0     106.506     -2.330      0.004     -0.002      0.115
 H73  C7 #8      H72    5    1    5    0     106.506     -2.330      0.003     -0.002      0.115
 C5   O5 #10     H5     1    6   21    0     105.935     -0.568      0.010     -0.004      0.256
 H5   O5 #10     C5    21    6    1    0     105.935     -0.568      0.006     -0.001      0.143
 C6   O6 #11     O8     1    6    6    0     108.507      4.602      0.023      0.080      0.300
 O8   O6 #11     C6     6    6    1    0     108.507      4.602      0.009      0.031      0.300
 O6   O8 #12     H8     6    6   21    0      96.682      0.985      0.009      0.007      0.300
 H8   O8 #12     O6    21    6    6    0      96.682      0.985      0.004      0.001      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3023


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C6   H1 #13         3 10  1 28        21.641      -0.205     -0.020
 C2   N1   H1   C6 #6          3 10 28  1       -19.993      -0.175     -0.020
 C6   N1   H1   C2 #2          1 10 28  3        20.673      -0.187     -0.020
 N1   C2   N3   O2 #7         10  3 10  7        -1.306       0.004      0.113
 N1   C2   O2   N3 #3         10  3  7 10         1.353       0.005      0.113
 N3   C2   O2   N1 #1         10  3  7 10        -1.370       0.005      0.113
 C2   N3   C4   H3 #14         3 10  3 28       -25.653      -0.433     -0.030
 C2   N3   H3   C4 #4          3 10 28  3        22.966      -0.347     -0.030
 C4   N3   H3   C2 #2          3 10 28  3       -23.181      -0.353     -0.030
 N3   C4   C5   O4 #9         10  3  1  7         0.161       0.000      0.129
 N3   C4   O4   C5 #5         10  3  7  1        -0.169       0.000      0.129
 C5   C4   O4   N3 #3          1  3  7 10         0.173       0.000      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.6874


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C4       10   3  10   3     0      15.495     0.428   0.000   6.000   0.000
 N1   C2 #2      N3 #3      H3       10   3  10  28     0     167.164     0.313   0.000   3.495   1.291
 N1   C6 #6      C5 #5      C4       10   1   1   3     0     -42.741     0.057   0.000   0.000   0.300
 N1   C6 #6      C5 #5      C7       10   1   1   1     0      74.758     0.043   0.000   0.000   0.300
 N1   C6 #6      C5 #5      O5       10   1   1   6     0    -166.625     0.035   0.000   0.000   0.300
 N1   C6 #6      O6 #11     O8       10   1   6   6     0      63.418     0.002   0.000   0.000   0.200
 C2   N1 #1      C6 #6      C5        3  10   1   1     0      33.429    -0.342  -1.027   0.694   0.948
 C2   N1 #1      C6 #6      O6        3  10   1   6     0     -94.091     0.606   0.000   0.000   1.000
 C2   N1 #1      C6 #6      H6        3  10   1   5     0     153.866     0.166  -2.099   1.363   0.021
 C2   N3 #3      C4 #4      C5        3  10   3   1     0     -30.419     1.538   0.000   6.000   0.000
 C2   N3 #3      C4 #4      O4        3  10   3   7     0     149.768    -0.169   0.776  -0.585  -0.145
 N3   C2 #2      N1 #1      C6       10   3  10   1     0     -17.066     0.517   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       10   3  10  28     0    -173.123     0.092   0.000   3.495   1.291
 N3   C4 #4      C5 #5      C6       10   3   1   1     0      41.823    -0.023  -0.927   1.112   1.388
 N3   C4 #4      C5 #5      C7       10   3   1   1     0     -77.576     0.771  -0.927   1.112   1.388
 N3   C4 #4      C5 #5      O5       10   3   1   6     0     164.672     0.074   0.000   0.400   0.300
 C4   N3 #3      C2 #2      O2        3  10   3   7     0    -162.965    -0.060   0.776  -0.585  -0.145
 C4   C5 #5      C6 #6      O6        3   1   1   6     0      82.631    -0.412  -0.679  -0.029   0.000
 C4   C5 #5      C6 #6      H6        3   1   1   5     0    -161.569    -0.001  -0.256   0.058   0.000
 C4   C5 #5      C7 #8      H71       3   1   1   5     0      59.108    -0.151  -0.256   0.058   0.000
 C4   C5 #5      C7 #8      H72       3   1   1   5     0     -61.416    -0.145  -0.256   0.058   0.000
 C4   C5 #5      C7 #8      H73       3   1   1   5     0    -179.193     0.000  -0.256   0.058   0.000
 C4   C5 #5      O5 #10     H5        3   1   6  21     0     -49.489    -2.301  -1.652  -1.660   0.283
 C5   C4 #4      N3 #3      H3        1   3  10  28     0     178.186     0.009  -0.294   5.805   1.342
 C5   C6 #6      N1 #1      H1        1   1  10  28     0    -171.346     0.011   0.552  -0.380   0.326
 C5   C6 #6      O6 #11     O8        1   1   6   6     0     -64.636     0.003   0.000   0.000   0.200
 C6   N1 #1      C2 #2      O2        1  10   3   7     0     161.413     0.599  -0.319   6.294  -0.147
 C6   C5 #5      C4 #4      O4        1   1   3   7     0    -138.370     0.421   0.825   0.139   0.325
 C6   C5 #5      C7 #8      H71       1   1   1   5     0     -58.084     0.035   0.639  -0.630   0.264
 C6   C5 #5      C7 #8      H72       1   1   1   5     0    -178.608     0.000   0.639  -0.630   0.264
 C6   C5 #5      C7 #8      H73       1   1   1   5     0      63.615    -0.042   0.639  -0.630   0.264
 C6   C5 #5      O5 #10     H5        1   1   6  21     0      71.193     0.262   0.000   0.270   0.237
 C6   O6 #11     O8 #12     H8        1   6   6  21     0    -114.489    -1.656   0.000  -2.000   0.000
 O2   C2 #2      N1 #1      H1        7   3  10  28     0       5.356     1.030   1.435   4.975  -0.454
 O2   C2 #2      N3 #3      H3        7   3  10  28     0     -11.297     1.197   1.435   4.975  -0.454
 C7   C5 #5      C4 #4      O4        1   1   3   7     0     102.232     0.717   0.825   0.139   0.325
 C7   C5 #5      C6 #6      O6        1   1   1   6     0    -159.870     0.308  -0.688   1.757   0.477
 C7   C5 #5      C6 #6      H6        1   1   1   5     0     -44.070     0.288   0.639  -0.630   0.264
 C7   C5 #5      O5 #10     H5        1   1   6  21     0    -167.837     0.035   0.000   0.270   0.237
 O4   C4 #4      N3 #3      H3        7   3  10  28     0      -1.627     0.986   1.435   4.975  -0.454
 O4   C4 #4      C5 #5      O5        7   3   1   6     0     -15.521    -0.453  -0.395   0.730  -0.139
 O5   C5 #5      C6 #6      O6        6   1   1   6     0     -41.252     1.178   0.408   1.397   0.961
 O5   C5 #5      C6 #6      H6        6   1   1   5     0      74.548     0.620  -0.654   1.072   0.279
 O5   C5 #5      C7 #8      H71       6   1   1   5     0    -179.309     0.000  -0.654   1.072   0.279
 O5   C5 #5      C7 #8      H72       6   1   1   5     0      60.166     0.317  -0.654   1.072   0.279
 O5   C5 #5      C7 #8      H73       6   1   1   5     0     -57.611     0.263  -0.654   1.072   0.279
 O6   C6 #6      N1 #1      H1        6   1  10  28     0      61.135     0.000   0.000   0.000   0.300
 O8   O6 #11     C6 #6      H6        6   6   1   5     0     176.742     0.001   0.000   0.000   0.200
 H1   N1 #1      C6 #6      H6       28  10   1   5     0     -50.908    -0.487  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     6.6803


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -79.616    13.079    32.850   -19.771   -89.319    -3.376

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.780    2.252    3.574   -1.323  -36.565  3.938  0.070 
 C5 #5      C2 #2       2.904    1.411    2.421   -1.010   19.840  3.961  0.068 
 C6 #6      N3 #3       2.776    2.140    3.427   -1.286  -25.052  3.914  0.070 
 O2 #7      C4 #4       3.519   -0.049    0.159   -0.208  -22.633  3.776  0.066 
 O2 #7      C5 #5       4.129   -0.052    0.019   -0.070  -15.445  3.747  0.067 
 O2 #7      C6 #6       3.551   -0.058    0.131   -0.189  -22.868  3.747  0.067 
 C7 #8      N1 #1       3.151    0.372    0.944   -0.571    0.000  3.914  0.070 
 C7 #8      C2 #2       3.525   -0.001    0.289   -0.290    0.000  3.961  0.068 
 C7 #8      N3 #3       3.108    0.472    1.096   -0.624    0.000  3.914  0.070 
 O4 #9      N1 #1       3.963   -0.061    0.030   -0.092   34.435  3.717  0.070 
 O4 #9      C2 #2       3.481   -0.041    0.182   -0.223  -27.742  3.776  0.066 
 O4 #9      C6 #6       3.550   -0.058    0.132   -0.189  -22.876  3.747  0.067 
 O4 #9      C7 #8       3.317    0.007    0.301   -0.294    0.000  3.747  0.067 
 O5 #10     N1 #1       3.728   -0.071    0.075   -0.146   32.730  3.742  0.071 
 O5 #10     C2 #2       4.223   -0.050    0.017   -0.067  -36.466  3.799  0.067 
 O5 #10     N3 #3       3.690   -0.071    0.085   -0.156   22.186  3.742  0.071 
 O5 #10     O4 #9       2.798    0.520    1.203   -0.683   33.897  3.526  0.076 
 O6 #11     C2 #2       3.217    0.117    0.513   -0.396  -14.729  3.799  0.067 
 O6 #11     N3 #3       3.554   -0.063    0.137   -0.199   12.643  3.742  0.071 
 O6 #11     C4 #4       3.158    0.187    0.633   -0.446  -12.368  3.799  0.067 
 O6 #11     C7 #8       3.795   -0.068    0.063   -0.130    0.000  3.771  0.068 
 O6 #11     O4 #9       3.945   -0.055    0.018   -0.073   13.266  3.526  0.076 
 O6 #11     O5 #10      2.784    0.650    1.399   -0.748   16.731  3.558  0.076 
 O8 #12     N1 #1       2.777    1.271    2.252   -0.981   25.730  3.742  0.071 
 O8 #12     C2 #2       3.035    0.409    0.986   -0.577  -29.708  3.799  0.067 
 O8 #12     N3 #3       3.137    0.162    0.611   -0.448   20.424  3.742  0.071 
 O8 #12     C4 #4       2.847    1.055    1.923   -0.868  -26.085  3.799  0.067 
 O8 #12     C5 #5       2.921    0.674    1.385   -0.711  -11.433  3.771  0.068 
 O8 #12     O2 #7       3.810   -0.064    0.028   -0.092   19.617  3.526  0.076 
 O8 #12     O4 #9       3.353   -0.068    0.144   -0.211   22.247  3.526  0.076 
 O8 #12     O5 #10      3.255   -0.040    0.233   -0.273   27.329  3.558  0.076 
 H1 #13     C5 #5       3.426   -0.031    0.019   -0.049    9.041  3.276  0.033 
 H1 #13     O2 #7       2.411   -0.019    0.023   -0.041  -21.345  2.443  0.019 
 H3 #14     C5 #5       3.374   -0.032    0.023   -0.055    9.178  3.276  0.033 
 H3 #14     O2 #7       2.434   -0.019    0.020   -0.039  -21.144  2.443  0.019 
 H3 #14     O4 #9       2.437   -0.019    0.020   -0.039  -21.121  2.443  0.019 
 H6 #15     C2 #2       3.272   -0.007    0.101   -0.109    0.000  3.633  0.027 
 H6 #15     N3 #3       3.721   -0.028    0.017   -0.045    0.000  3.563  0.030 
 H6 #15     C4 #4       3.413   -0.022    0.060   -0.082    0.000  3.633  0.027 
 H6 #15     C7 #8       2.640    0.579    0.996   -0.417    0.000  3.599  0.028 
 H6 #15     O5 #10      2.820    0.059    0.265   -0.206    0.000  3.325  0.035 
 H6 #15     O8 #12      3.272   -0.035    0.043   -0.078    0.000  3.325  0.035 
 H6 #15     H1 #13      2.384    0.029    0.147   -0.118    0.000  2.792  0.021 
 H71 #16    N1 #1       2.890    0.138    0.369   -0.231    0.000  3.563  0.030 
 H71 #16    C2 #2       3.100    0.038    0.192   -0.154    0.000  3.633  0.027 
 H71 #16    N3 #3       2.865    0.162    0.406   -0.245    0.000  3.563  0.030 
 H71 #16    C4 #4       2.742    0.393    0.732   -0.339    0.000  3.633  0.027 
 H71 #16    C6 #6       2.795    0.268    0.557   -0.289    0.000  3.599  0.028 
 H71 #16    O5 #10      3.356   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H71 #16    H6 #15      2.915   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H72 #17    N3 #3       3.527   -0.030    0.034   -0.063    0.000  3.563  0.030 
 H72 #17    C4 #4       2.729    0.418    0.768   -0.350    0.000  3.633  0.027 
 H72 #17    C6 #6       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H72 #17    O4 #9       3.201   -0.035    0.049   -0.085    0.000  3.280  0.036 
 H72 #17    O5 #10      2.638    0.242    0.559   -0.317    0.000  3.325  0.035 
 H73 #18    N1 #1       3.614   -0.029    0.025   -0.054    0.000  3.563  0.030 
 H73 #18    C4 #4       3.449   -0.024    0.053   -0.077    0.000  3.633  0.027 
 H73 #18    C6 #6       2.811    0.246    0.524   -0.278    0.000  3.599  0.028 
 H73 #18    O5 #10      2.622    0.267    0.597   -0.330    0.000  3.325  0.035 
 H73 #18    H6 #15      2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H5 #19     C4 #4       2.533    0.370    0.733   -0.363   21.947  3.299  0.033 
 H5 #19     C6 #6       2.675    0.135    0.382   -0.247   21.210  3.276  0.033 
 H5 #19     C7 #8       3.212   -0.033    0.042   -0.075    0.000  3.276  0.033 
 H5 #19     O6 #11      2.534   -0.018    0.014   -0.032  -14.394  2.469  0.019 
 H8 #20     C2 #2       3.183   -0.031    0.052   -0.083   28.347  3.299  0.033 
 H8 #20     C6 #6       2.833    0.028    0.198   -0.170   20.048  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUGWIN

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           7
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND          10          14
  EXOCYCLIC MULT BOND          11           6
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    N1 #3        65    O3 #4         6
 N2 #5        38    N3 #6        58    N4 #7        39    N5 #8        40
 C1 #9        37    C2 #10       63    C3 #11       64    C4 #12        1
 C5 #13        1    C6 #14       37    C7 #15       64    C8 #16        1
 C9 #17        1    C10 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27       28    H10 #28      28
 H11 #29      36    H12 #30      23    H13 #31      21    H14 #32      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     N1 #3       N5A    O3 #4       OR  
 N2 #5       NPYD   N3 #6       NPD+   N4 #7       NPYL   N5 #8       NC=C
 C1 #9       CB     C2 #10      C5A    C3 #11      C5B    C4 #12      CR  
 C5 #13      CR     C6 #14      CB     C7 #15      C5B    C8 #16      CR  
 C9 #17      CR     C10 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HNCC   H10 #28     HNCC
 H11 #29     HPD+   H12 #30     HPYL   H13 #31     HOR    H14 #32     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.560    O2 #2     -0.680    N1 #3     -0.707    O3 #4     -0.680
 N2 #5     -0.620    N3 #6     -0.125    N4 #7      0.300    N5 #8     -0.900
 C1 #9      0.521    C2 #10    -0.152    C3 #11     0.307    C4 #12     0.280
 C5 #13     0.280    C6 #14     0.410    C7 #15     0.108    C8 #16     0.461
 C9 #17     0.280    C10 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.150    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.400    H10 #28    0.400
 H11 #29    0.457    H12 #30    0.270    H13 #31    0.400    H14 #32    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    O3 #4      0.000
 N2 #5      0.000    N3 #6      1.000    N4 #7      0.000    N5 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -8.81522
 
 Bond Stretching          2.58988
 Angle Bending            9.28477
 Out-of-Plane Bending     0.30653
 Stretch-Bend            -0.52560
 Bond Torsion
     Rotatable Bonds      4.55107
     Ring Bonds           4.64461
     Total Torsion        9.19568
 Nonbonded
     vdW Repulsion       56.12662
     vdW Attraction     -33.51814
     Net vdW             22.60848
 Electrostatic          -52.27496
 
     RMS gradient =  1.87E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C4 #12         6    1     0      1.443    1.418    0.025     0.210     5.047
 O1 #1      C8 #16         6    1     0      1.456    1.418    0.038     0.479     5.047
 O2 #2      C5 #13         6    1     0      1.429    1.418    0.011     0.040     5.047
 O2 #2      H14 #32        6   21     0      0.976    0.972    0.004     0.008     7.794
 N1 #3      N4 #7         65   39     0      1.351    1.339    0.012     0.056     5.513
 N1 #3      C7 #15        65   64     0      1.340    1.335    0.005     0.015     8.258
 O3 #4      C9 #17         6    1     0      1.447    1.418    0.029     0.291     5.047
 O3 #4      H13 #31        6   21     0      0.984    0.972    0.012     0.077     7.794
 N2 #5      C1 #9         38   37     0      1.348    1.333    0.015     0.096     5.737
 N2 #5      C6 #14        38   37     0      1.349    1.333    0.016     0.106     5.737
 N3 #6      C1 #9         58   37     0      1.326    1.326    0.000     0.000     7.432
 N3 #6      C3 #11        58   64     0      1.372    1.368    0.004     0.007     6.164
 N3 #6      H11 #29       58   36     0      1.030    1.019    0.011     0.056     6.610
 N4 #7      C2 #10        39   63     0      1.369    1.364    0.005     0.010     6.301
 N4 #7      H12 #30       39   23     0      1.017    1.012    0.005     0.012     7.112
 N5 #8      C6 #14        40   37     0      1.373    1.398   -0.025     0.299     6.168
 N5 #8      H9 #27        40   28     0      1.017    1.018   -0.001     0.001     6.576
 N5 #8      H10 #28       40   28     0      1.010    1.018   -0.008     0.029     6.576
 C1 #9      H3 #21        37    5     0      1.085    1.084    0.001     0.000     5.306
 C2 #10     C3 #11        63   64     0      1.383    1.377    0.006     0.018     7.118
 C2 #10     C6 #14        63   37     0      1.386    1.372    0.014     0.089     6.095
 C3 #11     C7 #15        64   64     0      1.409    1.418   -0.009     0.024     4.313
 C4 #12     C9 #17         1    1     0      1.527    1.508    0.019     0.108     4.258
 C4 #12     C10 #18        1    1     0      1.520    1.508    0.012     0.043     4.258
 C4 #12     H1 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #13     C8 #16         1    1     0      1.538    1.508    0.030     0.255     4.258
 C5 #13     C10 #18        1    1     0      1.514    1.508    0.006     0.010     4.258
 C5 #13     H4 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #15     C8 #16        64    1     0      1.497    1.469    0.028     0.233     4.518
 C8 #16     H6 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #17     H5 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #17     H8 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #18    H2 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #18    H7 #25         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.5899


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   O1 #1      C8     1    6    1    0     107.905    106.926      0.979      0.025      1.197
 C5   O2 #2      H14    1    6   21    0     108.120    106.503      1.617      0.045      0.793
 N4   N1 #3      C7    39   65   64    0     104.210    101.550      2.660      0.265      1.738
 C9   O3 #4      H13    1    6   21    0     103.015    106.503     -3.488      0.217      0.793
 C1   N2 #5      C6    37   38   37    0     119.236    115.406      3.830      0.340      1.085
 C1   N3 #6      C3    37   58   64    0     117.323    117.942     -0.619      0.009      1.061
 C1   N3 #6      H11   37   58   36    0     120.954    118.713      2.241      0.070      0.650
 C3   N3 #6      H11   64   58   36    0     121.683    120.051      1.632      0.036      0.620
 N1   N4 #7      C2    65   39   63    0     113.725    112.087      1.638      0.075      1.284
 N1   N4 #7      H12   65   39   23    0     118.400    118.352      0.048      0.000      0.752
 C2   N4 #7      H12   63   39   23    0     127.873    127.770      0.103      0.000      0.551
 C6   N5 #8      H9    37   40   28    0     113.356    110.288      3.068      0.134      0.662
 C6   N5 #8      H10   37   40   28    0     120.155    110.288      9.867      1.316      0.662
 H9   N5 #8      H10   28   40   28    0     114.928    109.160      5.768      0.392      0.560
 N2   C1 #9      N3    38   37   58    0     125.354    128.362     -3.008      0.198      0.979
 N2   C1 #9      H3    38   37    5    0     117.555    115.588      1.967      0.058      0.693
 N3   C1 #9      H3    58   37    5    0     117.090    113.316      3.774      0.213      0.699
 N4   C2 #10     C3    39   63   64    0     104.806    107.255     -2.449      0.109      0.813
 N4   C2 #10     C6    39   63   37    0     133.301    132.046      1.255      0.035      1.011
 C3   C2 #10     C6    64   63   37    0     121.882    122.881     -0.999      0.015      0.679
 N3   C3 #11     C2    58   64   63    0     118.791    115.646      3.145      0.228      1.075
 N3   C3 #11     C7    58   64   64    0     135.129    131.812      3.317      0.192      0.815
 C2   C3 #11     C7    63   64   64    0     106.080    108.239     -2.159      0.090      0.866
 O1   C4 #12     C9     6    1    1    0     109.051    108.133      0.918      0.018      0.992
 O1   C4 #12     C10    6    1    1    0     105.147    108.133     -2.986      0.198      0.992
 O1   C4 #12     H1     6    1    5    0     107.961    108.577     -0.616      0.007      0.781
 C9   C4 #12     C10    1    1    1    0     114.328    109.608      4.720      0.402      0.851
 C9   C4 #12     H1     1    1    5    0     109.479    110.549     -1.070      0.016      0.636
 C10  C4 #12     H1     1    1    5    0     110.611    110.549      0.062      0.000      0.636
 O2   C5 #13     C8     6    1    1    0     111.204    108.133      3.071      0.201      0.992
 O2   C5 #13     C10    6    1    1    0     107.670    108.133     -0.463      0.005      0.992
 O2   C5 #13     H4     6    1    5    0     107.889    108.577     -0.688      0.008      0.781
 C8   C5 #13     C10    1    1    1    0     102.586    109.608     -7.022      0.965      0.851
 C8   C5 #13     H4     1    1    5    0     114.662    110.549      4.113      0.229      0.636
 C10  C5 #13     H4     1    1    5    0     112.621    110.549      2.072      0.059      0.636
 N2   C6 #14     N5    38   37   40    0     118.237    123.755     -5.518      0.710      1.024
 N2   C6 #14     C2    38   37   63    0     117.410    115.386      2.024      0.097      1.095
 N5   C6 #14     C2    40   37   63    0     124.347    122.904      1.443      0.043      0.943
 N1   C7 #15     C3    65   64   64    0     111.147    113.570     -2.423      0.120      0.916
 N1   C7 #15     C8    65   64    1    0     122.140    120.640      1.500      0.047      0.963
 C3   C7 #15     C8    64   64    1    0     126.708    128.061     -1.353      0.031      0.766
 O1   C8 #16     C5     6    1    1    0     106.798    108.133     -1.335      0.039      0.992
 O1   C8 #16     C7     6    1   64    0     108.998    111.308     -2.310      0.147      1.238
 O1   C8 #16     H6     6    1    5    0     107.006    108.577     -1.571      0.043      0.781
 C5   C8 #16     C7     1    1   64    0     112.785    111.064      1.721      0.063      0.988
 C5   C8 #16     H6     1    1    5    0     111.387    110.549      0.838      0.010      0.636
 C7   C8 #16     H6    64    1    5    0     109.638    110.457     -0.819      0.009      0.622
 O3   C9 #17     C4     6    1    1    0     110.820    108.133      2.687      0.154      0.992
 O3   C9 #17     H5     6    1    5    0     106.520    108.577     -2.057      0.073      0.781
 O3   C9 #17     H8     6    1    5    0     108.856    108.577      0.279      0.001      0.781
 C4   C9 #17     H5     1    1    5    0     110.278    110.549     -0.271      0.001      0.636
 C4   C9 #17     H8     1    1    5    0     110.861    110.549      0.312      0.001      0.636
 H5   C9 #17     H8     5    1    5    0     109.394    108.836      0.558      0.004      0.516
 C4   C10 #18    C5     1    1    1    0     101.347    109.608     -8.261      1.347      0.851
 C4   C10 #18    H2     1    1    5    0     111.140    110.549      0.591      0.005      0.636
 C4   C10 #18    H7     1    1    5    0     111.631    110.549      1.082      0.016      0.636
 C5   C10 #18    H2     1    1    5    0     109.749    110.549     -0.800      0.009      0.636
 C5   C10 #18    H7     1    1    5    0     113.848    110.549      3.299      0.148      0.636
 H2   C10 #18    H7     5    1    5    0     108.976    108.836      0.140      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.2848


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   O1 #1      C8     1    6    1    0     107.905      0.979      0.025      0.019      0.309
 C8   O1 #1      C4     1    6    1    0     107.905      0.979      0.038      0.029      0.309
 C5   O2 #2      H14    1    6   21    0     108.120      1.617      0.011      0.011      0.256
 H14  O2 #2      C5    21    6    1    0     108.120      1.617      0.004      0.002      0.143
 N4   N1 #3      C7    39   65   64    0     104.210      2.660      0.012      0.043      0.528
 C7   N1 #3      N4    64   65   39    0     104.210      2.660      0.005      0.022      0.644
 C9   O3 #4      H13    1    6   21    0     103.015     -3.488      0.029     -0.065      0.256
 H13  O3 #4      C9    21    6    1    0     103.015     -3.488      0.012     -0.015      0.143
 C1   N2 #5      C6    37   38   37    0     119.236      3.830      0.015     -0.051     -0.342
 C6   N2 #5      C1    37   38   37    0     119.236      3.830      0.016     -0.054     -0.342
 C1   N3 #6      C3    37   58   64    0     117.323     -0.619      0.000      0.000      0.300
 C3   N3 #6      C1    64   58   37    0     117.323     -0.619      0.004     -0.002      0.300
 C1   N3 #6      H11   37   58   36    0     120.954      2.241      0.000     -0.001      0.300
 H11  N3 #6      C1    36   58   37    0     120.954      2.241      0.011      0.006      0.100
 C3   N3 #6      H11   64   58   36    0     121.683      1.632      0.004      0.005      0.300
 H11  N3 #6      C3    36   58   64    0     121.683      1.632      0.011      0.004      0.100
 N1   N4 #7      C2    65   39   63    0     113.725      1.638      0.012      0.025      0.506
 C2   N4 #7      N1    63   39   65    0     113.725      1.638      0.005      0.015      0.741
 N1   N4 #7      H12   65   39   23    0     118.400      0.048      0.012      0.000      0.281
 H12  N4 #7      N1    23   39   65    0     118.400      0.048      0.005      0.000     -0.122
 C2   N4 #7      H12   63   39   23    0     127.873      0.103      0.005      0.001      0.422
 H12  N4 #7      C2    23   39   63    0     127.873      0.103      0.005      0.000     -0.131
 C6   N5 #8      H9    37   40   28    0     113.356      3.068     -0.025     -0.082      0.423
 H9   N5 #8      C6    28   40   37    0     113.356      3.068     -0.001     -0.002      0.186
 C6   N5 #8      H10   37   40   28    0     120.155      9.867     -0.025     -0.265      0.423
 H10  N5 #8      C6    28   40   37    0     120.155      9.867     -0.008     -0.036      0.186
 H9   N5 #8      H10   28   40   28    0     114.928      5.768     -0.001     -0.002      0.094
 H10  N5 #8      H9    28   40   28    0     114.928      5.768     -0.008     -0.011      0.094
 N2   C1 #9      N3    38   37   58    0     125.354     -3.008      0.015     -0.035      0.300
 N3   C1 #9      N2    58   37   38    0     125.354     -3.008      0.000      0.001      0.300
 N2   C1 #9      H3    38   37    5    0     117.555      1.967      0.015      0.030      0.389
 H3   C1 #9      N2     5   37   38    0     117.555      1.967      0.001      0.001      0.267
 N3   C1 #9      H3    58   37    5    0     117.090      3.774      0.000     -0.001      0.300
 H3   C1 #9      N3     5   37   58    0     117.090      3.774      0.001      0.001      0.100
 N4   C2 #10     C3    39   63   64    0     104.806     -2.449      0.005     -0.013      0.422
 C3   C2 #10     N4    64   63   39    0     104.806     -2.449      0.006     -0.015      0.409
 N4   C2 #10     C6    39   63   37    0     133.301      1.255      0.005      0.008      0.523
 C6   C2 #10     N4    37   63   39    0     133.301      1.255      0.014      0.008      0.178
 C3   C2 #10     C6    64   63   37    0     121.882     -0.999      0.006     -0.007      0.497
 C6   C2 #10     C3    37   63   64    0     121.882     -0.999      0.014      0.002     -0.045
 N3   C3 #11     C2    58   64   63    0     118.791      3.145      0.004      0.009      0.300
 C2   C3 #11     N3    63   64   58    0     118.791      3.145      0.006      0.014      0.300
 N3   C3 #11     C7    58   64   64    0     135.129      3.317      0.004      0.010      0.300
 C7   C3 #11     N3    64   64   58    0     135.129      3.317     -0.009     -0.022      0.300
 C2   C3 #11     C7    63   64   64    0     106.080     -2.159      0.006     -0.007      0.206
 C7   C3 #11     C2    64   64   63    0     106.080     -2.159     -0.009      0.001      0.030
 O1   C4 #12     C9     6    1    1    0     109.051      0.918      0.025      0.024      0.417
 C9   C4 #12     O1     1    1    6    0     109.051      0.918      0.019      0.008      0.173
 O1   C4 #12     C10    6    1    1    0     105.147     -2.986      0.025     -0.077      0.417
 C10  C4 #12     O1     1    1    6    0     105.147     -2.986      0.012     -0.016      0.173
 O1   C4 #12     H1     6    1    5    0     107.961     -0.616      0.025     -0.017      0.436
 H1   C4 #12     O1     5    1    6    0     107.961     -0.616      0.004      0.000      0.013
 C9   C4 #12     C10    1    1    1    0     114.328      4.720      0.019      0.047      0.206
 C10  C4 #12     C9     1    1    1    0     114.328      4.720      0.012      0.029      0.206
 C9   C4 #12     H1     1    1    5    0     109.479     -1.070      0.019     -0.012      0.227
 H1   C4 #12     C9     5    1    1    0     109.479     -1.070      0.004     -0.001      0.070
 C10  C4 #12     H1     1    1    5    0     110.611      0.062      0.012      0.000      0.227
 H1   C4 #12     C10    5    1    1    0     110.611      0.062      0.004      0.000      0.070
 O2   C5 #13     C8     6    1    1    0     111.204      3.071      0.011      0.034      0.417
 C8   C5 #13     O2     1    1    6    0     111.204      3.071      0.030      0.040      0.173
 O2   C5 #13     C10    6    1    1    0     107.670     -0.463      0.011     -0.005      0.417
 C10  C5 #13     O2     1    1    6    0     107.670     -0.463      0.006     -0.001      0.173
 O2   C5 #13     H4     6    1    5    0     107.889     -0.688      0.011     -0.008      0.436
 H4   C5 #13     O2     5    1    6    0     107.889     -0.688      0.001      0.000      0.013
 C8   C5 #13     C10    1    1    1    0     102.586     -7.022      0.030     -0.108      0.206
 C10  C5 #13     C8     1    1    1    0     102.586     -7.022      0.006     -0.021      0.206
 C8   C5 #13     H4     1    1    5    0     114.662      4.113      0.030      0.070      0.227
 H4   C5 #13     C8     5    1    1    0     114.662      4.113      0.001      0.001      0.070
 C10  C5 #13     H4     1    1    5    0     112.621      2.072      0.006      0.007      0.227
 H4   C5 #13     C10    5    1    1    0     112.621      2.072      0.001      0.001      0.070
 N2   C6 #14     N5    38   37   40    0     118.237     -5.518      0.016     -0.068      0.300
 N5   C6 #14     N2    40   37   38    0     118.237     -5.518     -0.025      0.105      0.300
 N2   C6 #14     C2    38   37   63    0     117.410      2.024      0.016      0.025      0.300
 C2   C6 #14     N2    63   37   38    0     117.410      2.024      0.014      0.022      0.300
 N5   C6 #14     C2    40   37   63    0     124.347      1.443     -0.025     -0.028      0.300
 C2   C6 #14     N5    63   37   40    0     124.347      1.443      0.014      0.016      0.300
 N1   C7 #15     C3    65   64   64    0     111.147     -2.423      0.005     -0.013      0.403
 C3   C7 #15     N1    64   64   65    0     111.147     -2.423     -0.009      0.004      0.079
 N1   C7 #15     C8    65   64    1    0     122.140      1.500      0.005      0.006      0.300
 C8   C7 #15     N1     1   64   65    0     122.140      1.500      0.028      0.031      0.300
 C3   C7 #15     C8    64   64    1    0     126.708     -1.353     -0.009      0.009      0.300
 C8   C7 #15     C3     1   64   64    0     126.708     -1.353      0.028     -0.028      0.300
 O1   C8 #16     C5     6    1    1    0     106.798     -1.335      0.038     -0.053      0.417
 C5   C8 #16     O1     1    1    6    0     106.798     -1.335      0.030     -0.017      0.173
 O1   C8 #16     C7     6    1   64    0     108.998     -2.310      0.038     -0.066      0.300
 C7   C8 #16     O1    64    1    6    0     108.998     -2.310      0.028     -0.048      0.300
 O1   C8 #16     H6     6    1    5    0     107.006     -1.571      0.038     -0.065      0.436
 H6   C8 #16     O1     5    1    6    0     107.006     -1.571      0.003      0.000      0.013
 C5   C8 #16     C7     1    1   64    0     112.785      1.721      0.030      0.039      0.300
 C7   C8 #16     C5    64    1    1    0     112.785      1.721      0.028      0.036      0.300
 C5   C8 #16     H6     1    1    5    0     111.387      0.838      0.030      0.014      0.227
 H6   C8 #16     C5     5    1    1    0     111.387      0.838      0.003      0.000      0.070
 C7   C8 #16     H6    64    1    5    0     109.638     -0.819      0.028     -0.017      0.300
 H6   C8 #16     C7     5    1   64    0     109.638     -0.819      0.003     -0.001      0.100
 O3   C9 #17     C4     6    1    1    0     110.820      2.687      0.029      0.082      0.417
 C4   C9 #17     O3     1    1    6    0     110.820      2.687      0.019      0.022      0.173
 O3   C9 #17     H5     6    1    5    0     106.520     -2.057      0.029     -0.066      0.436
 H5   C9 #17     O3     5    1    6    0     106.520     -2.057      0.001      0.000      0.013
 O3   C9 #17     H8     6    1    5    0     108.856      0.279      0.029      0.009      0.436
 H8   C9 #17     O3     5    1    6    0     108.856      0.279      0.002      0.000      0.013
 C4   C9 #17     H5     1    1    5    0     110.278     -0.271      0.019     -0.003      0.227
 H5   C9 #17     C4     5    1    1    0     110.278     -0.271      0.001      0.000      0.070
 C4   C9 #17     H8     1    1    5    0     110.861      0.312      0.019      0.003      0.227
 H8   C9 #17     C4     5    1    1    0     110.861      0.312      0.002      0.000      0.070
 H5   C9 #17     H8     5    1    5    0     109.394      0.558      0.001      0.000      0.115
 H8   C9 #17     H5     5    1    5    0     109.394      0.558      0.002      0.000      0.115
 C4   C10 #18    C5     1    1    1    0     101.347     -8.261      0.012     -0.051      0.206
 C5   C10 #18    C4     1    1    1    0     101.347     -8.261      0.006     -0.025      0.206
 C4   C10 #18    H2     1    1    5    0     111.140      0.591      0.012      0.004      0.227
 H2   C10 #18    C4     5    1    1    0     111.140      0.591      0.003      0.000      0.070
 C4   C10 #18    H7     1    1    5    0     111.631      1.082      0.012      0.007      0.227
 H7   C10 #18    C4     5    1    1    0     111.631      1.082      0.001      0.000      0.070
 C5   C10 #18    H2     1    1    5    0     109.749     -0.800      0.006     -0.003      0.227
 H2   C10 #18    C5     5    1    1    0     109.749     -0.800      0.003      0.000      0.070
 C5   C10 #18    H7     1    1    5    0     113.848      3.299      0.006      0.011      0.227
 H7   C10 #18    C5     5    1    1    0     113.848      3.299      0.001      0.001      0.070
 H2   C10 #18    H7     5    1    5    0     108.976      0.140      0.003      0.000      0.115
 H7   C10 #18    H2     5    1    5    0     108.976      0.140      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5256


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N3   C3   H11 #29       37 58 64 36        -1.942       0.002      0.025
 C1   N3   H11  C3 #11        37 58 36 64         2.011       0.002      0.025
 C3   N3   H11  C1 #9         64 58 36 37        -2.027       0.002      0.025
 N1   N4   C2   H12 #30       65 39 63 23        -0.442       0.000      0.021
 N1   N4   H12  C2 #10        65 39 23 63         0.460       0.000      0.021
 C2   N4   H12  N1 #3         63 39 23 65        -0.513       0.000      0.021
 C6   N5   H9   H10 #28       37 40 28 28        32.623       0.093      0.004
 C6   N5   H10  H9 #27        37 40 28 28       -34.918       0.107      0.004
 H9   N5   H10  C6 #14        28 40 28 37        33.078       0.096      0.004
 N2   C1   N3   H3 #21        38 37 58  5        -0.434       0.000      0.035
 N2   C1   H3   N3 #6         38 37  5 58         0.399       0.000      0.035
 N3   C1   H3   N2 #5         58 37  5 38        -0.397       0.000      0.035
 N4   C2   C3   C6 #14        39 63 64 37        -0.889       0.000      0.010
 N4   C2   C6   C3 #11        39 63 37 64         1.181       0.000      0.010
 C3   C2   C6   N4 #7         64 63 37 39        -1.012       0.000      0.010
 N3   C3   C2   C7 #15        58 64 63 64        -0.059       0.000      0.040
 N3   C3   C7   C2 #10        58 64 64 63         0.074       0.000      0.040
 C2   C3   C7   N3 #6         63 64 64 58         0.000       0.000      0.040
 N2   C6   N5   C2 #10        38 37 40 63        -0.684       0.000      0.035
 N2   C6   C2   N5 #8         38 37 63 40         0.679       0.000      0.035
 N5   C6   C2   N2 #5         40 37 63 38        -0.730       0.000      0.035
 N1   C7   C3   C8 #16        65 64 64  1        -0.639       0.000      0.040
 N1   C7   C8   C3 #11        65 64  1 64         0.703       0.000      0.040
 C3   C7   C8   N1 #3         64 64  1 65        -0.743       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3065


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C4 #12     C9 #17     O3        6   1   1   6     0     -52.568     1.245   0.408   1.397   0.961
 O1   C4 #12     C9 #17     H5        6   1   1   5     0      65.130     0.423  -0.654   1.072   0.279
 O1   C4 #12     C9 #17     H8        6   1   1   5     0    -173.562     0.019  -0.654   1.072   0.279
 O1   C4 #12     C10 #18    C5        6   1   1   1     5     -39.672     0.014   0.000   0.000   0.054
 O1   C4 #12     C10 #18    H2        6   1   1   5     0      76.885     0.667  -0.654   1.072   0.279
 O1   C4 #12     C10 #18    H7        6   1   1   5     0    -161.219     0.156  -0.654   1.072   0.279
 O1   C8 #16     C5 #13     O2        6   1   1   6     0      93.058     2.143   0.408   1.397   0.961
 O1   C8 #16     C5 #13     C10       6   1   1   1     5     -21.790     0.038   0.000   0.000   0.054
 O1   C8 #16     C5 #13     H4        6   1   1   5     0    -144.213     0.486  -0.654   1.072   0.279
 O1   C8 #16     C7 #15     N1        6   1  64  65     0    -163.131     0.000   0.000   0.000   0.000
 O1   C8 #16     C7 #15     C3        6   1  64  64     0      15.991     0.000   0.000   0.000   0.000
 O2   C5 #13     C8 #16     C7        6   1   1  64     0    -147.230     0.172   0.000   0.000   0.300
 O2   C5 #13     C8 #16     H6        6   1   1   5     0     -23.451    -0.271  -0.654   1.072   0.279
 O2   C5 #13     C10 #18    C4        6   1   1   1     0     -80.886     1.443  -0.688   1.757   0.477
 O2   C5 #13     C10 #18    H2        6   1   1   5     0     161.542     0.151  -0.654   1.072   0.279
 O2   C5 #13     C10 #18    H7        6   1   1   5     0      39.100    -0.079  -0.654   1.072   0.279
 N1   N4 #7      C2 #10     C3       65  39  63  64     0       1.199     0.002   0.000   4.000   0.000
 N1   N4 #7      C2 #10     C6       65  39  63  37     0     179.978     0.000   0.000   4.000   0.000
 N1   C7 #15     C3 #11     N3       65  64  64  58     0    -178.187     0.007   0.000   7.000   0.000
 N1   C7 #15     C3 #11     C2       65  64  64  63     0       1.736     0.006   0.000   7.000   0.000
 N1   C7 #15     C8 #16     C5       65  64   1   1     0      78.435     0.000   0.000   0.000   0.000
 N1   C7 #15     C8 #16     H6       65  64   1   5     0     -46.305     0.000   0.000   0.000   0.000
 O3   C9 #17     C4 #12     C10       6   1   1   1     0      64.786     0.955  -0.688   1.757   0.477
 O3   C9 #17     C4 #12     H1        6   1   1   5     0    -170.484     0.042  -0.654   1.072   0.279
 N2   C1 #9      N3 #6      C3       38  37  58  64     0      -0.005     0.000   0.000   6.000   0.000
 N2   C1 #9      N3 #6      H11      38  37  58  36     0     177.730     0.009   0.000   6.000   0.000
 N2   C6 #14     N5 #8      H9       38  37  40  28     0     -10.520     0.133   0.000   4.000   0.000
 N2   C6 #14     N5 #8      H10      38  37  40  28     0    -151.948     0.885   0.000   4.000   0.000
 N2   C6 #14     C2 #10     N4       38  37  63  39     0    -178.146     0.007   0.000   7.000   0.000
 N2   C6 #14     C2 #10     C3       38  37  63  64     0       0.464     0.000   0.000   7.000   0.000
 N3   C1 #9      N2 #5      C6       58  37  38  37     0      -0.232     0.000   0.000   7.000   0.000
 N3   C3 #11     C2 #10     N4       58  64  63  39     0     178.251     0.007   0.000   7.000   0.000
 N3   C3 #11     C2 #10     C6       58  64  63  37     0      -0.702     0.001   0.000   7.000   0.000
 N3   C3 #11     C7 #15     C8       58  64  64   1     0       2.610     0.015   0.000   7.000   0.000
 N4   N1 #3      C7 #15     C3       39  65  64  64     0      -0.989     0.002   0.000   7.000   0.000
 N4   N1 #3      C7 #15     C8       39  65  64   1     0     178.257     0.006   0.000   7.000   0.000
 N4   C2 #10     C3 #11     C7       39  63  64  64     0      -1.687     0.006   0.000   7.000   0.000
 N4   C2 #10     C6 #14     N5       39  63  37  40     0       1.032     0.002   0.000   7.000   0.000
 N5   C6 #14     N2 #5      C1       40  37  38  37     0    -179.231     0.001   0.000   7.000   0.000
 N5   C6 #14     C2 #10     C3       40  37  63  64     0     179.642     0.000   0.000   7.000   0.000
 C1   N2 #5      C6 #14     C2       37  38  37  63     0      -0.002     0.000   0.000   7.000   0.000
 C1   N3 #6      C3 #11     C2       37  58  64  63     0       0.460     0.000   0.000   6.000   0.000
 C1   N3 #6      C3 #11     C7       37  58  64  64     0    -179.624     0.000   0.000   6.000   0.000
 C2   N4 #7      N1 #3      C7       63  39  65  64     0      -0.143     0.000   0.000   4.000   0.000
 C2   C3 #11     N3 #6      H11      63  64  58  36     0    -177.259     0.014   0.000   6.000   0.000
 C2   C3 #11     C7 #15     C8       63  64  64   1     0    -177.467     0.014   0.000   7.000   0.000
 C2   C6 #14     N5 #8      H9       63  37  40  28     0     170.308     0.113   0.000   4.000   0.000
 C2   C6 #14     N5 #8      H10      63  37  40  28     0      28.880     0.933   0.000   4.000   0.000
 C3   N3 #6      C1 #9      H3       64  58  37   5     0    -179.518     0.000   0.000   6.000   0.000
 C3   C2 #10     N4 #7      H12      64  63  39  23     0    -178.241     0.004   0.000   4.000   0.000
 C3   C7 #15     C8 #16     C5       64  64   1   1     0    -102.442     0.000   0.000   0.000   0.000
 C3   C7 #15     C8 #16     H6       64  64   1   5     0     132.818     0.000   0.000   0.000   0.000
 C4   O1 #1      C8 #16     C5        1   6   1   1     5      -2.903    -0.592   0.000   0.243  -0.596
 C4   O1 #1      C8 #16     C7        1   6   1  64     0    -125.029     0.197   0.000   0.000   0.200
 C4   O1 #1      C8 #16     H6        1   6   1   5     0     116.482     0.979   0.571   0.319   0.570
 C4   C9 #17     O3 #4      H13       1   1   6  21     0    -163.390     0.064   0.000   0.270   0.237
 C4   C10 #18    C5 #13     C8        1   1   1   1     5      36.505     0.311   0.144  -0.547   1.126
 C4   C10 #18    C5 #13     H4        1   1   1   5     0     160.298     0.011   0.639  -0.630   0.264
 C5   C10 #18    C4 #12     C9        1   1   1   1     0    -159.243     0.178   0.103   0.681   0.332
 C5   C10 #18    C4 #12     H1        1   1   1   5     0      76.631    -0.156   0.639  -0.630   0.264
 C6   N2 #5      C1 #9      H3       37  38  37   5     0     179.279     0.001   0.000   7.000   0.000
 C6   C2 #10     N4 #7      H12      37  63  39  23     0       0.538     0.000   0.000   4.000   0.000
 C6   C2 #10     C3 #11     C7       37  63  64  64     0     179.359     0.001   0.000   7.000   0.000
 C7   N1 #3      N4 #7      H12      64  65  39  23     0     179.354     0.001   0.000   4.000   0.000
 C7   C3 #11     N3 #6      H11      64  64  58  36     0       2.657     0.013   0.000   6.000   0.000
 C7   C8 #16     C5 #13     C10      64   1   1   1     0      97.922     0.210   0.000   0.000   0.300
 C7   C8 #16     C5 #13     H4       64   1   1   5     0     -24.501     0.193   0.000   0.000   0.300
 C8   O1 #1      C4 #12     C9        1   6   1   1     0     149.687     0.529  -0.681   0.755   0.755
 C8   O1 #1      C4 #12     C10       1   6   1   1     5      26.663    -0.301   0.000   0.243  -0.596
 C8   O1 #1      C4 #12     H1        1   6   1   5     0     -91.445     0.904   0.571   0.319   0.570
 C8   C5 #13     O2 #2      H14       1   1   6  21     0      76.298     0.295   0.000   0.270   0.237
 C8   C5 #13     C10 #18    H2        1   1   1   5     0     -81.067    -0.173   0.639  -0.630   0.264
 C8   C5 #13     C10 #18    H7        1   1   1   5     0     156.491     0.014   0.639  -0.630   0.264
 C9   C4 #12     C10 #18    H2        1   1   1   5     0     -42.685     0.315   0.639  -0.630   0.264
 C9   C4 #12     C10 #18    H7        1   1   1   5     0      79.210    -0.167   0.639  -0.630   0.264
 C10  C4 #12     C9 #17     H5        1   1   1   5     0    -177.515     0.000   0.639  -0.630   0.264
 C10  C4 #12     C9 #17     H8        1   1   1   5     0     -56.207     0.065   0.639  -0.630   0.264
 C10  C5 #13     O2 #2      H14       1   1   6  21     0    -172.055     0.015   0.000   0.270   0.237
 C10  C5 #13     C8 #16     H6        1   1   1   5     0    -138.299     0.010   0.639  -0.630   0.264
 H1   C4 #12     C9 #17     H5        5   1   1   5     0     -52.786    -0.640   0.284  -1.386   0.314
 H1   C4 #12     C9 #17     H8        5   1   1   5     0      68.522    -0.991   0.284  -1.386   0.314
 H1   C4 #12     C10 #18    H2        5   1   1   5     0    -166.812    -0.032   0.284  -1.386   0.314
 H1   C4 #12     C10 #18    H7        5   1   1   5     0     -44.916    -0.402   0.284  -1.386   0.314
 H2   C10 #18    C5 #13     H4        5   1   1   5     0      42.726    -0.332   0.284  -1.386   0.314
 H3   C1 #9      N3 #6      H11       5  37  58  36     0      -1.782     0.006   0.000   6.000   0.000
 H4   C5 #13     O2 #2      H14       5   1   6  21     0     -50.251     0.347   0.596  -0.276   0.346
 H4   C5 #13     C8 #16     H6        5   1   1   5     0      99.278    -1.001   0.284  -1.386   0.314
 H4   C5 #13     C10 #18    H7        5   1   1   5     0     -79.716    -1.098   0.284  -1.386   0.314
 H5   C9 #17     O3 #4      H13       5   1   6  21     0      76.640     0.167   0.596  -0.276   0.346
 H8   C9 #17     O3 #4      H13       5   1   6  21     0     -41.219     0.479   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     9.1957


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -25.115    22.608    56.127   -33.518   -52.275     4.551

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.169   -0.002    0.322   -0.325   29.466  3.558  0.076 
 N1 #3      O1 #1       3.657   -0.070    0.095   -0.165   26.594  3.742  0.071 
 N1 #3      O2 #2       4.240   -0.049    0.014   -0.063   37.206  3.742  0.071 
 O3 #4      O1 #1       2.786    0.646    1.392   -0.746   33.447  3.558  0.076 
 N3 #6      O1 #1       2.897    0.437    1.064   -0.627    7.888  3.621  0.074 
 N3 #6      N1 #3       3.623   -0.065    0.126   -0.191    5.991  3.791  0.071 
 N3 #6      O3 #4       2.550    2.441    3.861   -1.419   10.857  3.621  0.074 
 N4 #7      N2 #5       3.673   -0.062    0.136   -0.198  -12.425  3.869  0.071 
 N4 #7      N3 #6       3.480   -0.025    0.244   -0.269   -2.643  3.846  0.070 
 N5 #8      N1 #3       4.412   -0.049    0.014   -0.063   47.338  3.890  0.072 
 N5 #8      N3 #6       4.148   -0.057    0.022   -0.079    8.900  3.791  0.071 
 N5 #8      N4 #7       3.103    0.551    1.227   -0.676  -21.300  3.938  0.072 
 C1 #9      O1 #1       4.192   -0.055    0.028   -0.083  -22.841  3.936  0.063 
 C1 #9      N1 #3       4.508   -0.051    0.017   -0.068  -26.831  4.055  0.068 
 C1 #9      O3 #4       3.285    0.159    0.564   -0.406  -35.272  3.936  0.063 
 C1 #9      N4 #7       3.986   -0.067    0.097   -0.164   12.844  4.095  0.069 
 C1 #9      N5 #8       3.571    0.017    0.327   -0.311  -32.248  4.055  0.068 
 C2 #10     O1 #1       4.174   -0.056    0.029   -0.085    6.674  3.936  0.063 
 C2 #10     C1 #9       2.647    6.534    9.146   -2.612   -7.294  4.193  0.068 
 C3 #11     O1 #1       2.845    1.544    2.566   -1.022  -14.791  3.936  0.063 
 C3 #11     O3 #4       3.562   -0.022    0.218   -0.240  -19.195  3.936  0.063 
 C3 #11     N2 #5       2.738    2.890    4.386   -1.496  -17.002  3.995  0.065 
 C3 #11     N5 #8       3.699   -0.033    0.214   -0.247  -18.353  4.055  0.068 
 C4 #12     O2 #2       2.912    0.707    1.433   -0.726  -16.011  3.771  0.068 
 C4 #12     N3 #6       3.629   -0.060    0.130   -0.190   -3.159  3.819  0.068 
 C4 #12     C3 #11      3.817   -0.052    0.151   -0.204    7.381  4.075  0.067 
 C5 #13     N1 #3       3.244    0.210    0.683   -0.474  -14.965  3.914  0.070 
 C5 #13     O3 #4       4.146   -0.053    0.020   -0.073  -15.068  3.771  0.068 
 C5 #13     N3 #6       4.136   -0.057    0.024   -0.081   -2.777  3.819  0.068 
 C5 #13     N4 #7       4.354   -0.055    0.020   -0.075    6.325  3.961  0.070 
 C5 #13     C2 #10      4.567   -0.048    0.015   -0.063   -3.053  4.075  0.067 
 C5 #13     C3 #11      3.548    0.040    0.368   -0.328    5.950  4.075  0.067 
 C6 #14     N1 #3       3.639   -0.013    0.262   -0.275  -19.564  4.055  0.068 
 C6 #14     N3 #6       2.776    2.329    3.634   -1.304   -4.516  3.975  0.064 
 C7 #15     O2 #2       3.702   -0.051    0.136   -0.187   -4.866  3.936  0.063 
 C7 #15     O3 #4       4.099   -0.059    0.037   -0.096   -5.867  3.936  0.063 
 C7 #15     N2 #5       4.114   -0.063    0.045   -0.108   -5.330  3.995  0.065 
 C7 #15     N5 #8       4.663   -0.043    0.011   -0.054   -6.836  4.055  0.068 
 C7 #15     C1 #9       3.687    0.020    0.334   -0.313    3.743  4.193  0.068 
 C7 #15     C4 #12      3.437    0.130    0.533   -0.403    2.156  4.075  0.067 
 C7 #15     C6 #14      3.562    0.108    0.500   -0.392    3.048  4.193  0.068 
 C8 #16     O3 #4       3.850   -0.067    0.052   -0.118  -26.689  3.771  0.068 
 C8 #16     N3 #6       3.285    0.071    0.435   -0.364   -4.304  3.819  0.068 
 C8 #16     N4 #7       3.568   -0.019    0.257   -0.276    9.508  3.961  0.070 
 C8 #16     C1 #9       4.583   -0.047    0.014   -0.062   17.216  4.075  0.067 
 C8 #16     C2 #10      3.689   -0.024    0.230   -0.254   -4.655  4.075  0.067 
 C9 #17     N3 #6       3.594   -0.056    0.147   -0.203   -3.189  3.819  0.068 
 C9 #17     C1 #9       4.565   -0.048    0.015   -0.063   10.497  4.075  0.067 
 C9 #17     C3 #11      4.293   -0.061    0.034   -0.095    6.572  4.075  0.067 
 C9 #17     C5 #13      3.740   -0.060    0.130   -0.190    5.151  3.938  0.068 
 C9 #17     C7 #15      4.387   -0.056    0.026   -0.082    2.259  4.075  0.067 
 C9 #17     C8 #16      3.628   -0.042    0.190   -0.231    8.741  3.938  0.068 
 C10 #18    N1 #3       4.286   -0.056    0.021   -0.077    0.000  3.914  0.070 
 C10 #18    O3 #4       3.044    0.343    0.888   -0.545    0.000  3.771  0.068 
 C10 #18    N3 #6       3.854   -0.068    0.061   -0.129    0.000  3.819  0.068 
 C10 #18    C3 #11      3.775   -0.045    0.174   -0.219    0.000  4.075  0.067 
 C10 #18    C7 #15      3.261    0.392    0.957   -0.565    0.000  4.075  0.067 
 H1 #19     O2 #2       2.716    0.143    0.406   -0.263    0.000  3.325  0.035 
 H1 #19     O3 #4       3.384   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H1 #19     C5 #13      2.722    0.391    0.733   -0.343    0.000  3.599  0.028 
 H1 #19     C8 #16      2.837    0.214    0.477   -0.263    0.000  3.599  0.028 
 H2 #20     O1 #1       2.755    0.106    0.345   -0.239    0.000  3.325  0.035 
 H2 #20     O2 #2       3.309   -0.035    0.037   -0.073    0.000  3.325  0.035 
 H2 #20     O3 #4       2.659    0.210    0.511   -0.301    0.000  3.325  0.035 
 H2 #20     N3 #6       3.277   -0.031    0.054   -0.085    0.000  3.409  0.033 
 H2 #20     C3 #11      3.325    0.009    0.125   -0.116    0.000  3.793  0.025 
 H2 #20     C7 #15      3.163    0.064    0.224   -0.160    0.000  3.793  0.025 
 H2 #20     C8 #16      2.786    0.282    0.577   -0.295    0.000  3.599  0.028 
 H2 #20     C9 #17      2.714    0.407    0.757   -0.349    0.000  3.599  0.028 
 H2 #20     H1 #19      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H3 #21     O3 #4       3.139   -0.030    0.073   -0.103  -10.622  3.325  0.035 
 H3 #21     C2 #10      3.732   -0.024    0.030   -0.055   -1.997  3.793  0.025 
 H3 #21     C3 #11      3.282    0.020    0.146   -0.126    3.442  3.793  0.025 
 H3 #21     C6 #14      3.298    0.016    0.138   -0.122    4.576  3.793  0.025 
 H4 #22     O1 #1       3.319   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H4 #22     N1 #3       2.991    0.065    0.251   -0.185    0.000  3.563  0.030 
 H4 #22     C3 #11      3.661   -0.023    0.039   -0.062    0.000  3.793  0.025 
 H4 #22     C4 #12      3.327   -0.018    0.075   -0.094    0.000  3.599  0.028 
 H4 #22     C7 #15      2.650    0.888    1.386   -0.498    0.000  3.793  0.025 
 H4 #22     H2 #20      2.422    0.090    0.252   -0.162    0.000  2.970  0.022 
 H5 #23     O1 #1       2.718    0.141    0.402   -0.261    0.000  3.325  0.035 
 H5 #23     C10 #18     3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H5 #23     H1 #19      2.450    0.071    0.222   -0.151    0.000  2.970  0.022 
 H6 #24     O2 #2       2.519    0.481    0.907   -0.426    0.000  3.325  0.035 
 H6 #24     N1 #3       2.717    0.371    0.715   -0.345    0.000  3.563  0.030 
 H6 #24     N4 #7       3.927   -0.024    0.010   -0.034    0.000  3.633  0.028 
 H6 #24     C3 #11      3.355    0.003    0.112   -0.109    0.000  3.793  0.025 
 H6 #24     C4 #12      3.032    0.056    0.227   -0.171    0.000  3.599  0.028 
 H6 #24     C10 #18     3.258   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H6 #24     H4 #22      2.844   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H7 #25     O1 #1       3.309   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H7 #25     O2 #2       2.540    0.428    0.832   -0.404    0.000  3.325  0.035 
 H7 #25     C8 #16      3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H7 #25     C9 #17      2.993    0.078    0.264   -0.186    0.000  3.599  0.028 
 H7 #25     H1 #19      2.438    0.079    0.235   -0.156    0.000  2.970  0.022 
 H7 #25     H4 #22      2.704   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H8 #26     O1 #1       3.373   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H8 #26     C10 #18     2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H8 #26     H1 #19      2.560    0.021    0.134   -0.114    0.000  2.970  0.022 
 H8 #26     H2 #20      2.945   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H8 #26     H7 #25      2.836   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H9 #27     N2 #5       2.435   -0.017    0.030   -0.047  -24.852  2.540  0.018 
 H9 #27     C2 #10      3.291   -0.030    0.048   -0.078   -4.520  3.403  0.031 
 H10 #28    N4 #7       2.959   -0.006    0.132   -0.138   13.225  3.299  0.034 
 H10 #28    C2 #10      2.722    0.187    0.453   -0.267   -5.448  3.403  0.031 
 H11 #29    O1 #1       2.356   -0.017    0.034   -0.051  -35.323  2.469  0.019 
 H11 #29    O3 #4       1.586    1.557    2.208   -0.651  -63.083  2.469  0.019 
 H11 #29    C2 #10      3.318   -0.031    0.043   -0.074   -5.123  3.403  0.031 
 H11 #29    C4 #12      2.845    0.023    0.188   -0.166   14.678  3.276  0.033 
 H11 #29    C7 #15      2.914    0.038    0.210   -0.172    4.139  3.403  0.031 
 H11 #29    C8 #16      3.140   -0.031    0.057   -0.087   21.934  3.276  0.033 
 H11 #29    C9 #17      2.594    0.234    0.534   -0.301   16.072  3.276  0.033 
 H11 #29    C10 #18     3.316   -0.033    0.028   -0.061    0.000  3.276  0.033 
 H11 #29    H2 #20      2.854   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H11 #29    H3 #21      2.351    0.043    0.172   -0.129    7.110  2.792  0.021 
 H12 #30    C3 #11      3.176   -0.023    0.075   -0.098    6.400  3.403  0.031 
 H12 #30    C6 #14      2.951    0.023    0.181   -0.158    9.186  3.403  0.031 
 H12 #30    C7 #15      3.081   -0.011    0.108   -0.120    2.315  3.403  0.031 
 H12 #30    H10 #28     2.640   -0.021    0.019   -0.040   13.333  2.614  0.022 
 H13 #31    N3 #6       3.273   -0.034    0.022   -0.056   -4.997  3.146  0.036 
 H13 #31    C1 #9       3.713   -0.025    0.010   -0.035   18.390  3.403  0.031 
 H13 #31    C4 #12      3.236   -0.033    0.039   -0.072    8.489  3.276  0.033 
 H13 #31    H5 #23      2.340    0.049    0.182   -0.133    0.000  2.792  0.021 
 H13 #31    H8 #26      2.142    0.241    0.476   -0.235    0.000  2.792  0.021 
 H13 #31    H11 #29     2.394   -0.012    0.065   -0.076   24.833  2.614  0.022 
 H14 #32    C8 #16      2.743    0.078    0.288   -0.210   16.446  3.276  0.033 
 H14 #32    C10 #18     3.224   -0.033    0.041   -0.073    0.000  3.276  0.033 
 H14 #32    H4 #22      2.233    0.126    0.306   -0.180    0.000  2.792  0.021 
 H14 #32    H6 #24      2.527   -0.008    0.073   -0.081    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUHFAP
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    O1 #2         6    C1 #3         1    H1 #4         5
 H2 #5         5    H3 #6         5    O1B #7        6    C1B #8        1
 H1B #9        5    H2B #10       5    H3B #11       5    H4 #12       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     O1 #2       OR     C1 #3       CR     H1 #4       HC  
 H2 #5       HC     H3 #6       HC     O1B #7      OR     C1B #8      CR  
 H1B #9      HC     H2B #10     HC     H3B #11     HC     H4 #12      HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.560    O1 #2     -0.180    C1 #3      0.280    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000    O1B #7    -0.180    C1B #8     0.280
 H1B #9     0.000    H2B #10    0.000    H3B #11    0.000    H4 #12     0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    O1 #2      0.000    C1 #3      0.000    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000    O1B #7     0.000    C1B #8     0.000
 H1B #9     0.000    H2B #10    0.000    H3B #11    0.000    H4 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.71718
 
 Bond Stretching          0.05826
 Angle Bending            0.81951
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.09381
 Bond Torsion
     Rotatable Bonds     -3.99564
     Ring Bonds           0.00000
     Total Torsion       -3.99564
 Nonbonded
     vdW Repulsion        6.92519
     vdW Attraction      -3.80367
     Net vdW              3.12152
 Electrostatic           15.61972
 
     RMS gradient =  1.95E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      O1 #2          8    6     0      1.456    1.450    0.006     0.013     5.059
 N1 #1      O1B #7         8    6     0      1.456    1.450    0.006     0.013     5.059
 N1 #1      H4 #12         8   23     0      1.024    1.019    0.005     0.009     6.490
 O1 #2      C1 #3          6    1     0      1.423    1.418    0.005     0.009     5.047
 C1 #3      H1 #4          1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #3      H2 #5          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #3      H3 #6          1    5     0      1.095    1.093    0.002     0.001     4.766
 O1B #7     C1B #8         6    1     0      1.423    1.418    0.005     0.009     5.047
 C1B #8     H1B #9         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1B #8     H2B #10        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1B #8     H3B #11        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.0583


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      O1B    6    8    6    0     107.169    107.296     -0.127      0.001      1.776
 O1   N1 #1      H4     6    8   23    0     101.179    100.510      0.669      0.008      0.861
 O1B  N1 #1      H4     6    8   23    0     101.179    100.510      0.669      0.008      0.861
 N1   O1 #2      C1     8    6    1    0     108.064    105.422      2.642      0.245      1.629
 O1   C1 #3      H1     6    1    5    0     110.530    108.577      1.953      0.064      0.781
 O1   C1 #3      H2     6    1    5    0     108.285    108.577     -0.292      0.001      0.781
 O1   C1 #3      H3     6    1    5    0     110.533    108.577      1.956      0.065      0.781
 H1   C1 #3      H2     5    1    5    0     108.553    108.836     -0.283      0.001      0.516
 H1   C1 #3      H3     5    1    5    0     110.305    108.836      1.469      0.024      0.516
 H2   C1 #3      H3     5    1    5    0     108.565    108.836     -0.271      0.001      0.516
 N1   O1B #7     C1B    8    6    1    0     108.064    105.422      2.642      0.245      1.629
 O1B  C1B #8     H1B    6    1    5    0     110.532    108.577      1.955      0.065      0.781
 O1B  C1B #8     H2B    6    1    5    0     108.285    108.577     -0.292      0.001      0.781
 O1B  C1B #8     H3B    6    1    5    0     110.530    108.577      1.953      0.064      0.781
 H1B  C1B #8     H2B    5    1    5    0     108.566    108.836     -0.270      0.001      0.516
 H1B  C1B #8     H3B    5    1    5    0     110.306    108.836      1.470      0.024      0.516
 H2B  C1B #8     H3B    5    1    5    0     108.553    108.836     -0.283      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.8195


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      O1B    6    8    6    0     107.169     -0.127      0.006     -0.001      0.300
 O1B  N1 #1      O1     6    8    6    0     107.169     -0.127      0.006     -0.001      0.300
 O1   N1 #1      H4     6    8   23    0     101.179      0.669      0.006      0.004      0.418
 H4   N1 #1      O1    23    8    6    0     101.179      0.669      0.005      0.000      0.020
 O1B  N1 #1      H4     6    8   23    0     101.179      0.669      0.006      0.004      0.418
 H4   N1 #1      O1B   23    8    6    0     101.179      0.669      0.005      0.000      0.020
 N1   O1 #2      C1     8    6    1    0     108.064      2.642      0.006      0.012      0.300
 C1   O1 #2      N1     1    6    8    0     108.064      2.642      0.005      0.010      0.300
 O1   C1 #3      H1     6    1    5    0     110.530      1.953      0.005      0.011      0.436
 H1   C1 #3      O1     5    1    6    0     110.530      1.953      0.002      0.000      0.013
 O1   C1 #3      H2     6    1    5    0     108.285     -0.292      0.005     -0.002      0.436
 H2   C1 #3      O1     5    1    6    0     108.285     -0.292      0.000      0.000      0.013
 O1   C1 #3      H3     6    1    5    0     110.533      1.956      0.005      0.011      0.436
 H3   C1 #3      O1     5    1    6    0     110.533      1.956      0.002      0.000      0.013
 H1   C1 #3      H2     5    1    5    0     108.553     -0.283      0.002      0.000      0.115
 H2   C1 #3      H1     5    1    5    0     108.553     -0.283      0.000      0.000      0.115
 H1   C1 #3      H3     5    1    5    0     110.305      1.469      0.002      0.001      0.115
 H3   C1 #3      H1     5    1    5    0     110.305      1.469      0.002      0.001      0.115
 H2   C1 #3      H3     5    1    5    0     108.565     -0.271      0.000      0.000      0.115
 H3   C1 #3      H2     5    1    5    0     108.565     -0.271      0.002      0.000      0.115
 N1   O1B #7     C1B    8    6    1    0     108.064      2.642      0.006      0.012      0.300
 C1B  O1B #7     N1     1    6    8    0     108.064      2.642      0.005      0.010      0.300
 O1B  C1B #8     H1B    6    1    5    0     110.532      1.955      0.005      0.011      0.436
 H1B  C1B #8     O1B    5    1    6    0     110.532      1.955      0.002      0.000      0.013
 O1B  C1B #8     H2B    6    1    5    0     108.285     -0.292      0.005     -0.002      0.436
 H2B  C1B #8     O1B    5    1    6    0     108.285     -0.292      0.000      0.000      0.013
 O1B  C1B #8     H3B    6    1    5    0     110.530      1.953      0.005      0.011      0.436
 H3B  C1B #8     O1B    5    1    6    0     110.530      1.953      0.002      0.000      0.013
 H1B  C1B #8     H2B    5    1    5    0     108.566     -0.270      0.002      0.000      0.115
 H2B  C1B #8     H1B    5    1    5    0     108.566     -0.270      0.000      0.000      0.115
 H1B  C1B #8     H3B    5    1    5    0     110.306      1.470      0.002      0.001      0.115
 H3B  C1B #8     H1B    5    1    5    0     110.306      1.470      0.002      0.001      0.115
 H2B  C1B #8     H3B    5    1    5    0     108.553     -0.283      0.000      0.000      0.115
 H3B  C1B #8     H2B    5    1    5    0     108.553     -0.283      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0938


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O1B  H4 #12         6  8  6 23        70.938       0.000      0.000
 O1   N1   H4   O1B #7         6  8 23  6       -67.001       0.000      0.000
 O1B  N1   H4   O1 #2          6  8 23  6        67.001       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   O1 #2      C1 #3      H1        8   6   1   5     0      61.404     0.000   0.000   0.000   0.200
 N1   O1 #2      C1 #3      H2        8   6   1   5     0    -179.809     0.000   0.000   0.000   0.200
 N1   O1 #2      C1 #3      H3        8   6   1   5     0     -61.005     0.000   0.000   0.000   0.200
 N1   O1B #7     C1B #8     H1B       8   6   1   5     0      61.005     0.000   0.000   0.000   0.200
 N1   O1B #7     C1B #8     H2B       8   6   1   5     0     179.810     0.000   0.000   0.000   0.200
 N1   O1B #7     C1B #8     H3B       8   6   1   5     0     -61.403     0.000   0.000   0.000   0.200
 O1   N1 #1      O1B #7     C1B       6   8   6   1     0     124.740    -1.042   0.900  -1.100  -0.500
 C1   O1 #2      N1 #1      O1B       1   6   8   6     0    -124.740    -1.042   0.900  -1.100  -0.500
 C1   O1 #2      N1 #1      H4        1   6   8  23     0     129.721    -0.957   0.900  -1.100  -0.500
 C1B  O1B #7     N1 #1      H4        1   6   8  23     0    -129.721    -0.957   0.900  -1.100  -0.500

   TOTAL TORSION STRAIN ENERGY =    -3.9956


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    14.746     3.122     6.925    -3.804    15.620    -3.996

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #4      N1 #1       2.590    0.888    1.412   -0.524    0.000  3.667  0.028 
 H2 #5      N1 #1       3.284   -0.004    0.109   -0.114    0.000  3.667  0.028 
 H3 #6      N1 #1       2.587    0.901    1.429   -0.528    0.000  3.667  0.028 
 O1B #7     C1 #3       3.365   -0.006    0.279   -0.285   -3.675  3.771  0.068 
 O1B #7     H1 #4       3.327   -0.035    0.035   -0.070    0.000  3.325  0.035 
 C1B #8     O1 #2       3.365   -0.006    0.279   -0.285   -3.675  3.771  0.068 
 C1B #8     C1 #3       3.969   -0.067    0.061   -0.129    6.478  3.938  0.068 
 C1B #8     H1 #4       3.554   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H1B #9     N1 #1       2.587    0.901    1.429   -0.528    0.000  3.667  0.028 
 H2B #10    N1 #1       3.284   -0.004    0.109   -0.114    0.000  3.667  0.028 
 H3B #11    N1 #1       2.590    0.888    1.412   -0.524    0.000  3.667  0.028 
 H3B #11    O1 #2       3.327   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H3B #11    C1 #3       3.554   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H3B #11    H1 #4       2.881   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H4 #12     C1 #3       2.994   -0.017    0.102   -0.119    8.246  3.276  0.033 
 H4 #12     C1B #8      2.994   -0.017    0.102   -0.119    8.246  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUHSEG

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    N1 #3        42    N2 #4        45
 C1 #5         4    C2 #6         2    C3 #7         2    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    H3 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5    H9 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2N    O2 #2       O2N    N1 #3       NSP    N2 #4       NO2 
 C1 #5       CSP    C2 #6       C=C    C3 #7       C=C    C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     H3 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC     H9 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.520    O2 #2     -0.520    N1 #3     -0.557    N2 #4      0.836
 C1 #5      0.492    C2 #6      0.269    C3 #7     -0.178    C4 #8      0.028
 C5 #9     -0.150    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    H3 #14     0.150    H5 #15     0.150    H6 #16     0.150
 H7 #17     0.150    H8 #18     0.150    H9 #19     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H3 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H9 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.72121
 
 Bond Stretching          1.62732
 Angle Bending            4.87065
 Out-of-Plane Bending     0.01561
 Stretch-Bend             0.23012
 Bond Torsion
     Rotatable Bonds      5.74449
     Ring Bonds           0.02486
     Total Torsion        5.76936
 Nonbonded
     vdW Repulsion       43.75123
     vdW Attraction     -20.42253
     Net vdW             23.32870
 Electrostatic          -13.12054
 
     RMS gradient =  2.92E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N2 #4         32   45     0      1.238    1.233    0.005     0.015     9.420
 O2 #2      N2 #4         32   45     0      1.240    1.233    0.007     0.033     9.420
 N1 #3      C1 #5         42    4     0      1.162    1.160    0.002     0.003    16.582
 N2 #4      C2 #6         45    2     0      1.449    1.430    0.019     0.123     4.725
 C1 #5      C2 #6          4    2     1      1.413    1.415   -0.002     0.002     5.657
 C2 #6      C3 #7          2    2     0      1.344    1.333    0.011     0.074     9.505
 C3 #7      C4 #8          2   37     1      1.468    1.449    0.019     0.126     5.007
 C3 #7      H3 #14         2    5     0      1.090    1.083    0.007     0.016     5.170
 C4 #8      C5 #9         37   37     0      1.400    1.374    0.026     0.267     5.573
 C4 #8      C9 #13        37   37     0      1.400    1.374    0.026     0.264     5.573
 C5 #9      C6 #10        37   37     0      1.397    1.374    0.023     0.198     5.573
 C5 #9      H5 #15        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #10     C7 #11        37   37     0      1.393    1.374    0.019     0.146     5.573
 C6 #10     H6 #16        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #11     C8 #12        37   37     0      1.393    1.374    0.019     0.142     5.573
 C7 #11     H7 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #12     C9 #13        37   37     0      1.396    1.374    0.022     0.192     5.573
 C8 #12     H8 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #13     H9 #19        37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     1.6273


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N2 #4      O2    32   45   32    0     124.358    128.036     -3.678      0.446      1.467
 O1   N2 #4      C2    32   45    2    0     117.835    118.082     -0.247      0.002      1.294
 O2   N2 #4      C2    32   45    2    0     117.804    118.082     -0.278      0.002      1.294
 N1   C1 #5      C2    42    4    2    1     177.813    180.000     -2.187      0.050      0.474
 N2   C2 #6      C1    45    2    4    1     113.676    109.426      4.250      0.445      1.158
 N2   C2 #6      C3    45    2    2    0     118.202    109.231      8.971      1.975      1.194
 C1   C2 #6      C3     4    2    2    1     128.088    121.053      7.035      0.931      0.902
 C2   C3 #7      C4     2    2   37    1     124.794    117.508      7.286      0.660      0.598
 C2   C3 #7      H3     2    2    5    0     121.173    121.004      0.169      0.000      0.535
 C4   C3 #7      H3    37    2    5    1     114.017    117.423     -3.406      0.128      0.491
 C3   C4 #8      C5     2   37   37    1     121.904    119.695      2.209      0.075      0.712
 C3   C4 #8      C9     2   37   37    1     118.855    119.695     -0.840      0.011      0.712
 C5   C4 #8      C9    37   37   37    0     119.211    119.977     -0.766      0.009      0.669
 C4   C5 #9      C6    37   37   37    0     120.263    119.977      0.286      0.001      0.669
 C4   C5 #9      H5    37   37    5    0     121.344    120.571      0.773      0.007      0.563
 C6   C5 #9      H5    37   37    5    0     118.392    120.571     -2.179      0.059      0.563
 C5   C6 #10     C7    37   37   37    0     120.140    119.977      0.163      0.000      0.669
 C5   C6 #10     H6    37   37    5    0     119.965    120.571     -0.606      0.005      0.563
 C7   C6 #10     H6    37   37    5    0     119.895    120.571     -0.676      0.006      0.563
 C6   C7 #11     C8    37   37   37    0     119.944    119.977     -0.033      0.000      0.669
 C6   C7 #11     H7    37   37    5    0     120.010    120.571     -0.561      0.004      0.563
 C8   C7 #11     H7    37   37    5    0     120.046    120.571     -0.525      0.003      0.563
 C7   C8 #12     C9    37   37   37    0     120.050    119.977      0.073      0.000      0.669
 C7   C8 #12     H8    37   37    5    0     119.926    120.571     -0.645      0.005      0.563
 C9   C8 #12     H8    37   37    5    0     120.024    120.571     -0.547      0.004      0.563
 C4   C9 #13     C8    37   37   37    0     120.380    119.977      0.403      0.002      0.669
 C4   C9 #13     H9    37   37    5    0     120.820    120.571      0.249      0.001      0.563
 C8   C9 #13     H9    37   37    5    0     118.799    120.571     -1.772      0.039      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.8706


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N2 #4      O2    32   45   32    0     124.358     -3.678      0.005     -0.013      0.300
 O2   N2 #4      O1    32   45   32    0     124.358     -3.678      0.007     -0.020      0.300
 O1   N2 #4      C2    32   45    2    0     117.835     -0.247      0.005     -0.001      0.300
 C2   N2 #4      O1     2   45   32    0     117.835     -0.247      0.019     -0.004      0.300
 O2   N2 #4      C2    32   45    2    0     117.804     -0.278      0.007     -0.001      0.300
 C2   N2 #4      O2     2   45   32    0     117.804     -0.278      0.019     -0.004      0.300
 N2   C2 #6      C1    45    2    4    1     113.676      4.250      0.019      0.062      0.300
 C1   C2 #6      N2     4    2   45    1     113.676      4.250     -0.002     -0.007      0.300
 N2   C2 #6      C3    45    2    2    0     118.202      8.971      0.019      0.131      0.300
 C3   C2 #6      N2     2    2   45    0     118.202      8.971      0.011      0.071      0.300
 C1   C2 #6      C3     4    2    2    2     128.088      7.035     -0.002     -0.012      0.300
 C3   C2 #6      C1     2    2    4    2     128.088      7.035      0.011      0.056      0.300
 C2   C3 #7      C4     2    2   37    2     124.794      7.286      0.011      0.028      0.143
 C4   C3 #7      C2    37    2    2    2     124.794      7.286      0.019      0.060      0.172
 C2   C3 #7      H3     2    2    5    0     121.173      0.169      0.011      0.001      0.207
 H3   C3 #7      C2     5    2    2    0     121.173      0.169      0.007      0.000      0.157
 C4   C3 #7      H3    37    2    5    2     114.017     -3.406      0.019     -0.047      0.288
 H3   C3 #7      C4     5    2   37    2     114.017     -3.406      0.007     -0.009      0.153
 C3   C4 #8      C5     2   37   37    1     121.904      2.209      0.019      0.034      0.321
 C5   C4 #8      C3    37   37    2    1     121.904      2.209      0.026      0.035      0.235
 C3   C4 #8      C9     2   37   37    1     118.855     -0.840      0.019     -0.013      0.321
 C9   C4 #8      C3    37   37    2    1     118.855     -0.840      0.026     -0.013      0.235
 C5   C4 #8      C9    37   37   37    0     119.211     -0.766      0.026      0.021     -0.411
 C9   C4 #8      C5    37   37   37    0     119.211     -0.766      0.026      0.021     -0.411
 C4   C5 #9      C6    37   37   37    0     120.263      0.286      0.026     -0.008     -0.411
 C6   C5 #9      C4    37   37   37    0     120.263      0.286      0.023     -0.007     -0.411
 C4   C5 #9      H5    37   37    5    0     121.344      0.773      0.026      0.013      0.250
 H5   C5 #9      C4     5   37   37    0     121.344      0.773      0.004      0.002      0.279
 C6   C5 #9      H5    37   37    5    0     118.392     -2.179      0.023     -0.031      0.250
 H5   C5 #9      C6     5   37   37    0     118.392     -2.179      0.004     -0.006      0.279
 C5   C6 #10     C7    37   37   37    0     120.140      0.163      0.023     -0.004     -0.411
 C7   C6 #10     C5    37   37   37    0     120.140      0.163      0.019     -0.003     -0.411
 C5   C6 #10     H6    37   37    5    0     119.965     -0.606      0.023     -0.009      0.250
 H6   C6 #10     C5     5   37   37    0     119.965     -0.606      0.004     -0.002      0.279
 C7   C6 #10     H6    37   37    5    0     119.895     -0.676      0.019     -0.008      0.250
 H6   C6 #10     C7     5   37   37    0     119.895     -0.676      0.004     -0.002      0.279
 C6   C7 #11     C8    37   37   37    0     119.944     -0.033      0.019      0.001     -0.411
 C8   C7 #11     C6    37   37   37    0     119.944     -0.033      0.019      0.001     -0.411
 C6   C7 #11     H7    37   37    5    0     120.010     -0.561      0.019     -0.007      0.250
 H7   C7 #11     C6     5   37   37    0     120.010     -0.561      0.003     -0.001      0.279
 C8   C7 #11     H7    37   37    5    0     120.046     -0.525      0.019     -0.006      0.250
 H7   C7 #11     C8     5   37   37    0     120.046     -0.525      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     120.050      0.073      0.019     -0.001     -0.411
 C9   C8 #12     C7    37   37   37    0     120.050      0.073      0.022     -0.002     -0.411
 C7   C8 #12     H8    37   37    5    0     119.926     -0.645      0.019     -0.008      0.250
 H8   C8 #12     C7     5   37   37    0     119.926     -0.645      0.003     -0.002      0.279
 C9   C8 #12     H8    37   37    5    0     120.024     -0.547      0.022     -0.008      0.250
 H8   C8 #12     C9     5   37   37    0     120.024     -0.547      0.003     -0.001      0.279
 C4   C9 #13     C8    37   37   37    0     120.380      0.403      0.026     -0.011     -0.411
 C8   C9 #13     C4    37   37   37    0     120.380      0.403      0.022     -0.009     -0.411
 C4   C9 #13     H9    37   37    5    0     120.820      0.249      0.026      0.004      0.250
 H9   C9 #13     C4     5   37   37    0     120.820      0.249      0.004      0.001      0.279
 C8   C9 #13     H9    37   37    5    0     118.799     -1.772      0.022     -0.025      0.250
 H9   C9 #13     C8     5   37   37    0     118.799     -1.772      0.004     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2301


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N2   O2   C2 #6         32 45 32  2        -0.586       0.001      0.150
 O1   N2   C2   O2 #2         32 45  2 32         0.547       0.001      0.150
 O2   N2   C2   O1 #1         32 45  2 32        -0.546       0.001      0.150
 N2   C2   C1   C3 #7         45  2  4  2        -1.705       0.001      0.020
 N2   C2   C3   C1 #5         45  2  2  4         1.772       0.001      0.020
 C1   C2   C3   N2 #4          4  2  2 45        -1.984       0.002      0.020
 C2   C3   C4   H3 #14         2  2 37  5        -1.345       0.001      0.017
 C2   C3   H3   C4 #8          2  2  5 37         1.291       0.001      0.017
 C4   C3   H3   C2 #6         37  2  5  2        -1.209       0.001      0.017
 C3   C4   C5   C9 #13         2 37 37 37         1.759       0.002      0.031
 C3   C4   C9   C5 #9          2 37 37 37        -1.705       0.002      0.031
 C5   C4   C9   C3 #7         37 37 37  2         1.711       0.002      0.031
 C4   C5   C6   H5 #15        37 37 37  5        -0.321       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37         0.324       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37        -0.315       0.000      0.015
 C5   C6   C7   H6 #16        37 37 37  5        -0.097       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37         0.097       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37        -0.097       0.000      0.015
 C6   C7   C8   H7 #17        37 37 37  5        -0.171       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37         0.171       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37        -0.171       0.000      0.015
 C7   C8   C9   H8 #18        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #13        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #11        37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H9 #19        37 37 37  5        -0.314       0.000      0.015
 C4   C9   H9   C8 #12        37 37  5 37         0.315       0.000      0.015
 C8   C9   H9   C4 #8         37 37  5 37        -0.309       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0156


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N2 #4      C2 #6      C1       32  45   2   4     2      29.011     0.423   0.000   1.800   0.000
 O1   N2 #4      C2 #6      C3       32  45   2   2     0    -152.924     0.458   0.000   2.212   0.000
 O2   N2 #4      C2 #6      C1       32  45   2   4     2    -151.607     0.407   0.000   1.800   0.000
 O2   N2 #4      C2 #6      C3       32  45   2   2     0      26.458     0.439   0.000   2.212   0.000
 N2   C2 #6      C3 #7      C4       45   2   2  37     0    -178.435     0.009   0.000  12.000   0.000
 N2   C2 #6      C3 #7      H3       45   2   2   5     0      -0.007     0.000   0.000  12.000   0.000
 C1   C2 #6      C3 #7      C4        4   2   2  37     0      -0.686     0.002   0.000  12.000   0.000
 C1   C2 #6      C3 #7      H3        4   2   2   5     0     177.742     0.019   0.000  12.000   0.000
 C2   C3 #7      C4 #8      C5        2   2  37  37     1     -57.706     1.103   0.000   1.542   0.434
 C2   C3 #7      C4 #8      C9        2   2  37  37     1     124.303     1.481   0.000   1.542   0.434
 C3   C4 #8      C5 #9      C6        2  37  37  37     0    -179.243     0.001   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5        2  37  37   5     0       0.381     0.000   0.000   7.000   0.000
 C3   C4 #8      C9 #13     C8        2  37  37  37     0     179.261     0.001   0.000   7.000   0.000
 C3   C4 #8      C9 #13     H9        2  37  37   5     0      -1.104     0.003   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.541     0.001   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       37  37  37   5     0    -179.571     0.000   0.000   7.000   0.000
 C4   C9 #13     C8 #12     C7       37  37  37  37     0      -0.450     0.000   0.000   7.000   0.000
 C4   C9 #13     C8 #12     H8       37  37  37   5     0     179.556     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37   2   5     1     123.767     0.550   0.000   1.308  -0.357
 C5   C4 #8      C9 #13     C8       37  37  37  37     0       1.215     0.003   0.000   7.000   0.000
 C5   C4 #8      C9 #13     H9       37  37  37   5     0    -179.151     0.002   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.238     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H7       37  37  37   5     0    -179.959     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      C9       37  37  37  37     0      -1.259     0.003   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0      -0.284     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H8       37  37  37   5     0     179.711     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      H5       37  37  37   5     0    -179.095     0.002   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H9       37  37  37   5     0     179.908     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H6       37  37  37   5     0    -179.650     0.000   0.000   7.000   0.000
 C9   C4 #8      C3 #7      H3       37  37   2   5     1     -54.224     0.853   0.000   1.308  -0.357
 C9   C4 #8      C5 #9      H5       37  37  37   5     0     178.365     0.006   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H7       37  37  37   5     0     179.913     0.000   0.000   7.000   0.000
 H5   C5 #9      C6 #10     H6        5  37  37   5     0       0.793     0.001   0.000   7.000   0.000
 H6   C6 #10     C7 #11     H7        5  37  37   5     0       0.153     0.000   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0      -0.092     0.000   0.000   7.000   0.000
 H8   C8 #12     C9 #13     H9        5  37  37   5     0      -0.086     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.7694


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    15.953    23.329    43.751   -20.423   -13.121     5.744

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #1       3.437   -0.035    0.227   -0.262   27.590  3.767  0.072 
 N2 #4      N1 #3       3.441    0.049    0.409   -0.359  -33.214  3.962  0.072 
 C1 #5      O1 #1       2.670    3.149    4.725   -1.576  -23.433  3.930  0.065 
 C1 #5      O2 #2       3.480    0.007    0.294   -0.288  -18.055  3.930  0.065 
 C3 #7      O1 #1       3.463    0.027    0.332   -0.305    6.576  3.955  0.064 
 C3 #7      O2 #2       2.715    2.801    4.260   -1.459    8.357  3.955  0.064 
 C3 #7      N1 #3       3.550    0.029    0.352   -0.323    6.876  4.055  0.068 
 C4 #8      O2 #2       4.162   -0.059    0.033   -0.092   -1.164  3.955  0.064 
 C4 #8      N1 #3       3.829   -0.057    0.140   -0.198   -1.355  4.055  0.068 
 C4 #8      N2 #4       3.792   -0.043    0.193   -0.236    1.538  4.115  0.069 
 C4 #8      C1 #5       3.054    1.441    2.462   -1.022    1.121  4.174  0.068 
 C5 #9      N1 #3       3.780   -0.050    0.165   -0.215    7.246  4.055  0.068 
 C5 #9      N2 #4       4.545   -0.053    0.019   -0.072   -9.058  4.115  0.069 
 C5 #9      C1 #5       3.300    0.489    1.111   -0.622   -7.316  4.174  0.068 
 C5 #9      C2 #6       3.175    0.931    1.753   -0.822   -3.121  4.193  0.068 
 C6 #10     C1 #5       4.479   -0.058    0.027   -0.085   -5.412  4.174  0.068 
 C6 #10     C2 #6       4.508   -0.058    0.027   -0.084   -2.944  4.193  0.068 
 C6 #10     C3 #7       3.783   -0.020    0.245   -0.265    1.739  4.193  0.068 
 C7 #11     C3 #7       4.270   -0.067    0.054   -0.120    2.057  4.193  0.068 
 C7 #11     C4 #8       2.802    3.859    5.680   -1.821   -0.372  4.193  0.068 
 C8 #12     C2 #6       4.791   -0.045    0.012   -0.056   -2.772  4.193  0.068 
 C8 #12     C3 #7       3.758   -0.012    0.265   -0.277    1.750  4.193  0.068 
 C8 #12     C5 #9       2.790    4.024    5.895   -1.871    1.973  4.193  0.068 
 C9 #13     N2 #4       4.747   -0.043    0.011   -0.054   -8.677  4.115  0.069 
 C9 #13     C1 #5       4.137   -0.068    0.076   -0.144   -5.855  4.174  0.068 
 C9 #13     C2 #6       3.566    0.104    0.493   -0.389   -2.783  4.193  0.068 
 C9 #13     C6 #10      2.788    4.055    5.935   -1.881    1.975  4.193  0.068 
 H3 #14     O2 #2       2.445    0.804    1.351   -0.546  -10.380  3.368  0.034 
 H3 #14     N2 #4       2.615    0.797    1.290   -0.492   11.712  3.667  0.028 
 H3 #14     C1 #5       3.450   -0.014    0.075   -0.088    5.253  3.763  0.025 
 H3 #14     C5 #9       3.279    0.021    0.148   -0.127   -1.683  3.793  0.025 
 H3 #14     C9 #13      2.786    0.499    0.861   -0.362   -1.976  3.793  0.025 
 H5 #15     N1 #3       3.460   -0.029    0.043   -0.072   -7.907  3.563  0.030 
 H5 #15     C1 #5       3.054    0.115    0.309   -0.194    7.896  3.763  0.025 
 H5 #15     C2 #6       3.083    0.110    0.299   -0.189    4.284  3.793  0.025 
 H5 #15     C3 #7       2.761    0.558    0.941   -0.384   -2.371  3.793  0.025 
 H5 #15     C7 #11      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H5 #15     C8 #12      3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H5 #15     C9 #13      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H6 #16     C4 #8       3.410   -0.006    0.093   -0.098    0.307  3.793  0.025 
 H6 #16     C8 #12      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H6 #16     C9 #13      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H6 #16     H5 #15      2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H7 #17     C4 #8       3.890   -0.024    0.018   -0.042    0.359  3.793  0.025 
 H7 #17     C5 #9       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #17     C9 #13      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #17     H6 #16      2.479    0.055    0.194   -0.140    2.215  2.970  0.022 
 H8 #18     C4 #8       3.411   -0.006    0.092   -0.098    0.307  3.793  0.025 
 H8 #18     C5 #9       3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H8 #18     C6 #10      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H8 #18     H7 #17      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H9 #19     C2 #6       3.761   -0.025    0.027   -0.052    3.521  3.793  0.025 
 H9 #19     C3 #7       2.689    0.754    1.207   -0.453   -2.433  3.793  0.025 
 H9 #19     C5 #9       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H9 #19     C6 #10      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H9 #19     C7 #11      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #19     H3 #14      2.710   -0.011    0.068   -0.078    2.707  2.970  0.022 
 H9 #19     H8 #18      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FULRAF

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          15
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C3 #3        64    N4 #4        66
 C5 #5        63    C6 #6        57    N7 #7        55    N8 #8        55
 N9 #9        40    C1_ #10       1    C2_ #11       1    C3_ #12       1
 C4_ #13       1    C5_ #14       1    O1_ #15       6    O2_ #16       6
 O3_ #17       6    O5_ #18       6    H71 #19      36    H72 #20      36
 H81 #21      36    H82 #22      36    H91 #23      28    H92 #24      28
 H1_ #25       5    H2_ #26       5    H3_ #27       5    H4_ #28       5
 H51_ #29      5    H52_ #30      5    H21_ #31     21    H31_ #32     21
 H50 #33      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C3 #3       C5B    N4 #4       N5B 
 C5 #5       C5A    C6 #6       CNN+   N7 #7       NCN+   N8 #8       NCN+
 N9 #9       NC=N   C1_ #10     CR     C2_ #11     CR     C3_ #12     CR  
 C4_ #13     CR     C5_ #14     CR     O1_ #15     OR     O2_ #16     OR  
 O3_ #17     OR     O5_ #18     OR     H71 #19     HNN+   H72 #20     HNN+
 H81 #21     HNN+   H82 #22     HNN+   H91 #23     HNCN   H92 #24     HNCN
 H1_ #25     HC     H2_ #26     HC     H3_ #27     HC     H4_ #28     HC  
 H51_ #29    HC     H52_ #30    HC     H21_ #31    HOR    H31_ #32    HOR 
 H50 #33     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.314    N2 #2     -0.707    C3 #3      0.440    N4 #4     -0.565
 C5 #5      0.271    C6 #6      0.785    N7 #7     -0.754    N8 #8     -0.754
 N9 #9     -0.884    C1_ #10    0.536    C2_ #11    0.280    C3_ #12    0.280
 C4_ #13    0.280    C5_ #14    0.280    O1_ #15   -0.560    O2_ #16   -0.680
 O3_ #17   -0.680    O5_ #18   -0.680    H71 #19    0.450    H72 #20    0.450
 H81 #21    0.450    H82 #22    0.450    H91 #23    0.400    H92 #24    0.400
 H1_ #25    0.000    H2_ #26    0.000    H3_ #27    0.000    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H21_ #31   0.400    H31_ #32   0.400
 H50 #33    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.500    N8 #8      0.500
 N9 #9      0.000    C1_ #10    0.000    C2_ #11    0.000    C3_ #12    0.000
 C4_ #13    0.000    C5_ #14    0.000    O1_ #15    0.000    O2_ #16    0.000
 O3_ #17    0.000    O5_ #18    0.000    H71 #19    0.000    H72 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H1_ #25    0.000    H2_ #26    0.000    H3_ #27    0.000    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H21_ #31   0.000    H31_ #32   0.000
 H50 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     98.97744
 
 Bond Stretching          2.52791
 Angle Bending            7.95256
 Out-of-Plane Bending    -0.41109
 Stretch-Bend             0.53447
 Bond Torsion
     Rotatable Bonds      6.39678
     Ring Bonds          11.44966
     Total Torsion       17.84644
 Nonbonded
     vdW Repulsion       46.77119
     vdW Attraction     -31.94811
     Net vdW             14.82308
 Electrostatic           55.70406
 
     RMS gradient =  6.64E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.357    1.339    0.018     0.118     5.513
 N1 #1      C5 #5         39   63     0      1.377    1.364    0.013     0.074     6.301
 N1 #1      C1_ #10       39    1     0      1.459    1.445    0.014     0.090     6.114
 N2 #2      C3 #3         65   64     0      1.334    1.335   -0.001     0.001     8.258
 C3 #3      N4 #4         64   66     0      1.368    1.369   -0.001     0.001     4.456
 C3 #3      C6 #6         64   57     1      1.474    1.438    0.036     0.445     5.135
 N4 #4      C5 #5         66   63     0      1.315    1.313    0.002     0.002     8.326
 C5 #5      N9 #9         63   40     0      1.341    1.348   -0.007     0.024     6.733
 C6 #6      N7 #7         57   55     0      1.318    1.319   -0.001     0.001     7.227
 C6 #6      N8 #8         57   55     0      1.315    1.319   -0.004     0.010     7.227
 N7 #7      H71 #19       55   36     0      1.008    1.014   -0.006     0.019     6.744
 N7 #7      H72 #20       55   36     0      1.026    1.014    0.012     0.064     6.744
 N8 #8      H81 #21       55   36     0      1.019    1.014    0.005     0.010     6.744
 N8 #8      H82 #22       55   36     0      1.009    1.014   -0.005     0.015     6.744
 N9 #9      H91 #23       40   28     0      1.020    1.018    0.002     0.001     6.576
 N9 #9      H92 #24       40   28     0      1.018    1.018    0.000     0.000     6.576
 C1_ #10    C2_ #11        1    1     0      1.528    1.508    0.020     0.118     4.258
 C1_ #10    O1_ #15        1    6     0      1.455    1.418    0.037     0.467     5.047
 C1_ #10    H1_ #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2_ #11    C3_ #12        1    1     0      1.520    1.508    0.012     0.044     4.258
 C2_ #11    O2_ #16        1    6     0      1.436    1.418    0.018     0.111     5.047
 C2_ #11    H2_ #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3_ #12    C4_ #13        1    1     0      1.529    1.508    0.021     0.133     4.258
 C3_ #12    O3_ #17        1    6     0      1.422    1.418    0.004     0.005     5.047
 C3_ #12    H3_ #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4_ #13    C5_ #14        1    1     0      1.537    1.508    0.029     0.236     4.258
 C4_ #13    O1_ #15        1    6     0      1.448    1.418    0.030     0.304     5.047
 C4_ #13    H4_ #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5_ #14    O5_ #18        1    6     0      1.437    1.418    0.019     0.123     5.047
 C5_ #14    H51_ #29       1    5     0      1.094    1.093    0.001     0.000     4.766
 C5_ #14    H52_ #30       1    5     0      1.095    1.093    0.002     0.001     4.766
 O2_ #16    H21_ #31       6   21     0      0.978    0.972    0.006     0.017     7.794
 O3_ #17    H31_ #32       6   21     0      0.976    0.972    0.004     0.010     7.794
 O5_ #18    H50 #33        6   21     0      0.984    0.972    0.012     0.077     7.794

      TOTAL BOND STRAIN ENERGY =     2.5279


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    65   39   63    0     110.314    112.087     -1.773      0.090      1.284
 N2   N1 #1      C1_   65   39    1    0     120.363    118.049      2.314      0.128      1.111
 C5   N1 #1      C1_   63   39    1    0     128.925    123.380      5.545      0.553      0.854
 N1   N2 #2      C3    39   65   64    0     101.641    101.550      0.091      0.000      1.738
 N2   C3 #3      N4    65   64   66    0     115.380    115.369      0.011      0.000      1.055
 N2   C3 #3      C6    65   64   57    1     119.882    117.950      1.932      0.082      1.020
 N4   C3 #3      C6    66   64   57    1     124.709    121.017      3.692      0.279      0.959
 C3   N4 #4      C5    64   66   63    0     103.309    103.779     -0.470      0.006      1.206
 N1   C5 #5      N4    39   63   66    0     109.319    110.865     -1.546      0.054      1.012
 N1   C5 #5      N9    39   63   40    0     124.101    119.261      4.840      0.552      1.112
 N4   C5 #5      N9    66   63   40    0     126.527    130.926     -4.399      0.411      0.940
 C3   C6 #6      N7    64   57   55    1     117.378    117.166      0.212      0.001      1.039
 C3   C6 #6      N8    64   57   55    1     117.436    117.166      0.270      0.002      1.039
 N7   C6 #6      N8    55   57   55    0     125.183    126.476     -1.293      0.032      0.855
 C6   N7 #7      H71   57   55   36    0     123.854    119.499      4.355      0.267      0.663
 C6   N7 #7      H72   57   55   36    0     117.865    119.499     -1.634      0.039      0.663
 H71  N7 #7      H72   36   55   36    0     118.277    117.729      0.548      0.002      0.355
 C6   N8 #8      H81   57   55   36    0     117.659    119.499     -1.840      0.050      0.663
 C6   N8 #8      H82   57   55   36    0     122.947    119.499      3.448      0.169      0.663
 H81  N8 #8      H82   36   55   36    0     119.391    117.729      1.662      0.021      0.355
 C5   N9 #9      H91   63   40   28    0     116.317    116.188      0.129      0.000      0.670
 C5   N9 #9      H92   63   40   28    0     121.973    116.188      5.785      0.472      0.670
 H91  N9 #9      H92   28   40   28    0     110.773    109.160      1.613      0.032      0.560
 N1   C1_ #10    C2_   39    1    1    0     111.991    109.170      2.821      0.159      0.927
 N1   C1_ #10    O1_   39    1    6    0     108.489    106.464      2.025      0.132      1.485
 N1   C1_ #10    H1_   39    1    5    0     107.945    106.299      1.646      0.048      0.811
 C2_  C1_ #10    O1_    1    1    6    0     107.073    108.133     -1.060      0.025      0.992
 C2_  C1_ #10    H1_    1    1    5    0     113.419    110.549      2.870      0.113      0.636
 O1_  C1_ #10    H1_    6    1    5    0     107.745    108.577     -0.832      0.012      0.781
 C1_  C2_ #11    C3_    1    1    1    0     102.212    109.608     -7.396      1.073      0.851
 C1_  C2_ #11    O2_    1    1    6    0     110.510    108.133      2.377      0.121      0.992
 C1_  C2_ #11    H2_    1    1    5    0     113.908    110.549      3.359      0.154      0.636
 C3_  C2_ #11    O2_    1    1    6    0     109.777    108.133      1.644      0.058      0.992
 C3_  C2_ #11    H2_    1    1    5    0     113.081    110.549      2.532      0.088      0.636
 O2_  C2_ #11    H2_    6    1    5    0     107.317    108.577     -1.260      0.027      0.781
 C2_  C3_ #12    C4_    1    1    1    0     102.790    109.608     -6.818      0.908      0.851
 C2_  C3_ #12    O3_    1    1    6    0     111.788    108.133      3.655      0.283      0.992
 C2_  C3_ #12    H3_    1    1    5    0     109.710    110.549     -0.839      0.010      0.636
 C4_  C3_ #12    O3_    1    1    6    0     113.373    108.133      5.240      0.575      0.992
 C4_  C3_ #12    H3_    1    1    5    0     111.174    110.549      0.625      0.005      0.636
 O3_  C3_ #12    H3_    6    1    5    0     107.956    108.577     -0.621      0.007      0.781
 C3_  C4_ #13    C5_    1    1    1    0     113.340    109.608      3.732      0.253      0.851
 C3_  C4_ #13    O1_    1    1    6    0     106.955    108.133     -1.178      0.030      0.992
 C3_  C4_ #13    H4_    1    1    5    0     110.830    110.549      0.281      0.001      0.636
 C5_  C4_ #13    O1_    1    1    6    0     108.973    108.133      0.840      0.015      0.992
 C5_  C4_ #13    H4_    1    1    5    0     108.768    110.549     -1.781      0.045      0.636
 O1_  C4_ #13    H4_    6    1    5    0     107.808    108.577     -0.769      0.010      0.781
 C4_  C5_ #14    O5_    1    1    6    0     111.211    108.133      3.078      0.202      0.992
 C4_  C5_ #14    H51_   1    1    5    0     111.512    110.549      0.963      0.013      0.636
 C4_  C5_ #14    H52_   1    1    5    0     109.954    110.549     -0.595      0.005      0.636
 O5_  C5_ #14    H51_   6    1    5    0     108.576    108.577     -0.001      0.000      0.781
 O5_  C5_ #14    H52_   6    1    5    0     106.617    108.577     -1.960      0.067      0.781
 H51_ C5_ #14    H52_   5    1    5    0     108.818    108.836     -0.018      0.000      0.516
 C1_  O1_ #15    C4_    1    6    1    0     108.511    106.926      1.585      0.065      1.197
 C2_  O2_ #16    H21_   1    6   21    0     106.663    106.503      0.160      0.000      0.793
 C3_  O3_ #17    H31_   1    6   21    0     107.999    106.503      1.496      0.039      0.793
 C5_  O5_ #18    H50    1    6   21    0     103.413    106.503     -3.090      0.170      0.793

     TOTAL ANGLE STRAIN ENERGY =     7.9526


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    65   39   63    0     110.314     -1.773      0.018     -0.040      0.506
 C5   N1 #1      N2    63   39   65    0     110.314     -1.773      0.013     -0.043      0.741
 N2   N1 #1      C1_   65   39    1    0     120.363      2.314      0.018      0.031      0.300
 C1_  N1 #1      N2     1   39   65    0     120.363      2.314      0.014      0.025      0.300
 C5   N1 #1      C1_   63   39    1    0     128.925      5.545      0.013      0.090      0.500
 C1_  N1 #1      C5     1   39   63    0     128.925      5.545      0.014      0.063      0.313
 N1   N2 #2      C3    39   65   64    0     101.641      0.091      0.018      0.002      0.528
 C3   N2 #2      N1    64   65   39    0     101.641      0.091     -0.001      0.000      0.644
 N2   C3 #3      N4    65   64   66    0     115.380      0.011     -0.001      0.000      0.406
 N4   C3 #3      N2    66   64   65    0     115.380      0.011     -0.001      0.000      0.066
 N2   C3 #3      C6    65   64   57    1     119.882      1.932     -0.001     -0.002      0.300
 C6   C3 #3      N2    57   64   65    1     119.882      1.932      0.036      0.052      0.300
 N4   C3 #3      C6    66   64   57    1     124.709      3.692     -0.001     -0.004      0.300
 C6   C3 #3      N4    57   64   66    1     124.709      3.692      0.036      0.100      0.300
 C3   N4 #4      C5    64   66   63    0     103.309     -0.470     -0.001      0.000     -0.173
 C5   N4 #4      C3    63   66   64    0     103.309     -0.470      0.002      0.000      0.213
 N1   C5 #5      N4    39   63   66    0     109.319     -1.546      0.013     -0.022      0.436
 N4   C5 #5      N1    66   63   39    0     109.319     -1.546      0.002     -0.004      0.525
 N1   C5 #5      N9    39   63   40    0     124.101      4.840      0.013      0.047      0.300
 N9   C5 #5      N1    40   63   39    0     124.101      4.840     -0.007     -0.025      0.300
 N4   C5 #5      N9    66   63   40    0     126.527     -4.399      0.002     -0.006      0.300
 N9   C5 #5      N4    40   63   66    0     126.527     -4.399     -0.007      0.023      0.300
 C3   C6 #6      N7    64   57   55    2     117.378      0.212      0.036      0.006      0.300
 N7   C6 #6      C3    55   57   64    2     117.378      0.212     -0.001      0.000      0.300
 C3   C6 #6      N8    64   57   55    2     117.436      0.270      0.036      0.007      0.300
 N8   C6 #6      C3    55   57   64    2     117.436      0.270     -0.004     -0.001      0.300
 N7   C6 #6      N8    55   57   55    0     125.183     -1.293     -0.001      0.000      0.125
 N8   C6 #6      N7    55   57   55    0     125.183     -1.293     -0.004      0.002      0.125
 C6   N7 #7      H71   57   55   36    0     123.854      4.355     -0.001     -0.001      0.080
 H71  N7 #7      C6    36   55   57    0     123.854      4.355     -0.006     -0.006      0.093
 C6   N7 #7      H72   57   55   36    0     117.865     -1.634     -0.001      0.000      0.080
 H72  N7 #7      C6    36   55   57    0     117.865     -1.634      0.012     -0.004      0.093
 H71  N7 #7      H72   36   55   36    0     118.277      0.548     -0.006     -0.001      0.106
 H72  N7 #7      H71   36   55   36    0     118.277      0.548      0.012      0.002      0.106
 C6   N8 #8      H81   57   55   36    0     117.659     -1.840     -0.004      0.002      0.080
 H81  N8 #8      C6    36   55   57    0     117.659     -1.840      0.005     -0.002      0.093
 C6   N8 #8      H82   57   55   36    0     122.947      3.448     -0.004     -0.003      0.080
 H82  N8 #8      C6    36   55   57    0     122.947      3.448     -0.005     -0.004      0.093
 H81  N8 #8      H82   36   55   36    0     119.391      1.662      0.005      0.002      0.106
 H82  N8 #8      H81   36   55   36    0     119.391      1.662     -0.005     -0.002      0.106
 C5   N9 #9      H91   63   40   28    0     116.317      0.129     -0.007     -0.001      0.300
 H91  N9 #9      C5    28   40   63    0     116.317      0.129      0.002      0.000      0.100
 C5   N9 #9      H92   63   40   28    0     121.973      5.785     -0.007     -0.030      0.300
 H92  N9 #9      C5    28   40   63    0     121.973      5.785      0.000     -0.001      0.100
 H91  N9 #9      H92   28   40   28    0     110.773      1.613      0.002      0.001      0.094
 H92  N9 #9      H91   28   40   28    0     110.773      1.613      0.000      0.000      0.094
 N1   C1_ #10    C2_   39    1    1    0     111.991      2.821      0.014      0.061      0.595
 C2_  C1_ #10    N1     1    1   39    0     111.991      2.821      0.020      0.020      0.144
 N1   C1_ #10    O1_   39    1    6    0     108.489      2.025      0.014      0.022      0.300
 O1_  C1_ #10    N1     6    1   39    0     108.489      2.025      0.037      0.057      0.300
 N1   C1_ #10    H1_   39    1    5    0     107.945      1.646      0.014      0.036      0.607
 H1_  C1_ #10    N1     5    1   39    0     107.945      1.646      0.001      0.000      0.092
 C2_  C1_ #10    O1_    1    1    6    0     107.073     -1.060      0.020     -0.009      0.173
 O1_  C1_ #10    C2_    6    1    1    0     107.073     -1.060      0.037     -0.041      0.417
 C2_  C1_ #10    H1_    1    1    5    0     113.419      2.870      0.020      0.033      0.227
 H1_  C1_ #10    C2_    5    1    1    0     113.419      2.870      0.001      0.001      0.070
 O1_  C1_ #10    H1_    6    1    5    0     107.745     -0.832      0.037     -0.034      0.436
 H1_  C1_ #10    O1_    5    1    6    0     107.745     -0.832      0.001      0.000      0.013
 C1_  C2_ #11    C3_    1    1    1    0     102.212     -7.396      0.020     -0.077      0.206
 C3_  C2_ #11    C1_    1    1    1    0     102.212     -7.396      0.012     -0.046      0.206
 C1_  C2_ #11    O2_    1    1    6    0     110.510      2.377      0.020      0.021      0.173
 O2_  C2_ #11    C1_    6    1    1    0     110.510      2.377      0.018      0.044      0.417
 C1_  C2_ #11    H2_    1    1    5    0     113.908      3.359      0.020      0.038      0.227
 H2_  C2_ #11    C1_    5    1    1    0     113.908      3.359      0.002      0.001      0.070
 C3_  C2_ #11    O2_    1    1    6    0     109.777      1.644      0.012      0.009      0.173
 O2_  C2_ #11    C3_    6    1    1    0     109.777      1.644      0.018      0.031      0.417
 C3_  C2_ #11    H2_    1    1    5    0     113.081      2.532      0.012      0.018      0.227
 H2_  C2_ #11    C3_    5    1    1    0     113.081      2.532      0.002      0.001      0.070
 O2_  C2_ #11    H2_    6    1    5    0     107.317     -1.260      0.018     -0.025      0.436
 H2_  C2_ #11    O2_    5    1    6    0     107.317     -1.260      0.002      0.000      0.013
 C2_  C3_ #12    C4_    1    1    1    0     102.790     -6.818      0.012     -0.043      0.206
 C4_  C3_ #12    C2_    1    1    1    0     102.790     -6.818      0.021     -0.075      0.206
 C2_  C3_ #12    O3_    1    1    6    0     111.788      3.655      0.012      0.019      0.173
 O3_  C3_ #12    C2_    6    1    1    0     111.788      3.655      0.004      0.015      0.417
 C2_  C3_ #12    H3_    1    1    5    0     109.710     -0.839      0.012     -0.006      0.227
 H3_  C3_ #12    C2_    5    1    1    0     109.710     -0.839      0.002      0.000      0.070
 C4_  C3_ #12    O3_    1    1    6    0     113.373      5.240      0.021      0.048      0.173
 O3_  C3_ #12    C4_    6    1    1    0     113.373      5.240      0.004      0.021      0.417
 C4_  C3_ #12    H3_    1    1    5    0     111.174      0.625      0.021      0.008      0.227
 H3_  C3_ #12    C4_    5    1    1    0     111.174      0.625      0.002      0.000      0.070
 O3_  C3_ #12    H3_    6    1    5    0     107.956     -0.621      0.004     -0.003      0.436
 H3_  C3_ #12    O3_    5    1    6    0     107.956     -0.621      0.002      0.000      0.013
 C3_  C4_ #13    C5_    1    1    1    0     113.340      3.732      0.021      0.041      0.206
 C5_  C4_ #13    C3_    1    1    1    0     113.340      3.732      0.029      0.055      0.206
 C3_  C4_ #13    O1_    1    1    6    0     106.955     -1.178      0.021     -0.011      0.173
 O1_  C4_ #13    C3_    6    1    1    0     106.955     -1.178      0.030     -0.037      0.417
 C3_  C4_ #13    H4_    1    1    5    0     110.830      0.281      0.021      0.003      0.227
 H4_  C4_ #13    C3_    5    1    1    0     110.830      0.281      0.003      0.000      0.070
 C5_  C4_ #13    O1_    1    1    6    0     108.973      0.840      0.029      0.010      0.173
 O1_  C4_ #13    C5_    6    1    1    0     108.973      0.840      0.030      0.026      0.417
 C5_  C4_ #13    H4_    1    1    5    0     108.768     -1.781      0.029     -0.029      0.227
 H4_  C4_ #13    C5_    5    1    1    0     108.768     -1.781      0.003     -0.001      0.070
 O1_  C4_ #13    H4_    6    1    5    0     107.808     -0.769      0.030     -0.025      0.436
 H4_  C4_ #13    O1_    5    1    6    0     107.808     -0.769      0.003      0.000      0.013
 C4_  C5_ #14    O5_    1    1    6    0     111.211      3.078      0.029      0.038      0.173
 O5_  C5_ #14    C4_    6    1    1    0     111.211      3.078      0.019      0.060      0.417
 C4_  C5_ #14    H51_   1    1    5    0     111.512      0.963      0.029      0.016      0.227
 H51_ C5_ #14    C4_    5    1    1    0     111.512      0.963      0.001      0.000      0.070
 C4_  C5_ #14    H52_   1    1    5    0     109.954     -0.595      0.029     -0.010      0.227
 H52_ C5_ #14    C4_    5    1    1    0     109.954     -0.595      0.002      0.000      0.070
 O5_  C5_ #14    H51_   6    1    5    0     108.576     -0.001      0.019      0.000      0.436
 H51_ C5_ #14    O5_    5    1    6    0     108.576     -0.001      0.001      0.000      0.013
 O5_  C5_ #14    H52_   6    1    5    0     106.617     -1.960      0.019     -0.040      0.436
 H52_ C5_ #14    O5_    5    1    6    0     106.617     -1.960      0.002      0.000      0.013
 H51_ C5_ #14    H52_   5    1    5    0     108.818     -0.018      0.001      0.000      0.115
 H52_ C5_ #14    H51_   5    1    5    0     108.818     -0.018      0.002      0.000      0.115
 C1_  O1_ #15    C4_    1    6    1    0     108.511      1.585      0.037      0.046      0.309
 C4_  O1_ #15    C1_    1    6    1    0     108.511      1.585      0.030      0.037      0.309
 C2_  O2_ #16    H21_   1    6   21    0     106.663      0.160      0.018      0.002      0.256
 H21_ O2_ #16    C2_   21    6    1    0     106.663      0.160      0.006      0.000      0.143
 C3_  O3_ #17    H31_   1    6   21    0     107.999      1.496      0.004      0.004      0.256
 H31_ O3_ #17    C3_   21    6    1    0     107.999      1.496      0.004      0.002      0.143
 C5_  O5_ #18    H50    1    6   21    0     103.413     -3.090      0.019     -0.037      0.256
 H50  O5_ #18    C5_   21    6    1    0     103.413     -3.090      0.012     -0.013      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5345


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C5   C1_ #10       65 39 63  1        -5.706       0.014      0.020
 N2   N1   C1_  C5 #5         65 39  1 63         6.204       0.017      0.020
 C5   N1   C1_  N2 #2         63 39  1 65        -6.883       0.021      0.020
 N2   C3   N4   C6 #6         65 64 66 57         1.615       0.002      0.040
 N2   C3   C6   N4 #4         65 64 57 66        -1.683       0.002      0.040
 N4   C3   C6   N2 #2         66 64 57 65         1.775       0.003      0.040
 N1   C5   N4   N9 #9         39 63 66 40        -2.082       0.005      0.050
 N1   C5   N9   N4 #4         39 63 40 66         2.373       0.006      0.050
 N4   C5   N9   N1 #1         66 63 40 39        -2.446       0.007      0.050
 C3   C6   N7   N8 #8         64 57 55 55        -0.510       0.000      0.080
 C3   C6   N8   N7 #7         64 57 55 55         0.510       0.000      0.080
 N7   C6   N8   C3 #3         55 57 55 64        -0.554       0.001      0.080
 C6   N7   H71  H72 #20       57 55 36 36         0.667       0.000      0.020
 C6   N7   H72  H71 #19       57 55 36 36        -0.627       0.000      0.020
 H71  N7   H72  C6 #6         36 55 36 57         0.629       0.000      0.020
 C6   N8   H81  H82 #22       57 55 36 36         0.497       0.000      0.020
 C6   N8   H82  H81 #21       57 55 36 36        -0.525       0.000      0.020
 H81  N8   H82  C6 #6         36 55 36 57         0.505       0.000      0.020
 C5   N9   H91  H92 #24       63 40 28 28        32.406      -0.161     -0.007
 C5   N9   H92  H91 #23       63 40 28 28       -34.491      -0.183     -0.007
 H91  N9   H92  C5 #5         28 40 28 63        30.915      -0.147     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4111


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      N4       39  65  64  66     0       1.951     0.008   0.000   7.000   0.000
 N1   N2 #2      C3 #3      C6       39  65  64  57     0    -176.186     0.031   0.000   7.000   0.000
 N1   C5 #5      N4 #4      C3       39  63  66  64     0       0.047     0.000   0.000   7.000   0.000
 N1   C5 #5      N9 #9      H91      39  63  40  28     0     171.024     0.088   0.000   3.600   0.000
 N1   C5 #5      N9 #9      H92      39  63  40  28     0      30.203     0.911   0.000   3.600   0.000
 N1   C1_ #10    C2_ #11    C3_      39   1   1   1     0      89.383     0.145   0.000   0.000   0.300
 N1   C1_ #10    C2_ #11    O2_      39   1   1   6     0    -153.835     0.120   0.000   0.000   0.300
 N1   C1_ #10    C2_ #11    H2_      39   1   1   5     0     -32.940     0.118   0.000   0.000   0.278
 N1   C1_ #10    O1_ #15    C4_      39   1   6   1     0    -109.240     0.185   0.000   0.000   0.200
 N2   N1 #1      C5 #5      N4       65  39  63  66     0       1.163     0.002   0.000   4.000   0.000
 N2   N1 #1      C5 #5      N9       65  39  63  40     0     178.647     0.002   0.000   4.000   0.000
 N2   N1 #1      C1_ #10    C2_      65  39   1   1     0     -88.370     0.000   0.000   0.000   0.000
 N2   N1 #1      C1_ #10    O1_      65  39   1   6     0      29.593     0.000   0.000   0.000   0.000
 N2   N1 #1      C1_ #10    H1_      65  39   1   5     0     146.085     0.000   0.000   0.000   0.000
 N2   C3 #3      N4 #4      C5       65  64  66  63     0      -1.313     0.004   0.000   7.000   0.000
 N2   C3 #3      C6 #6      N7       65  64  57  55     1       4.705     0.012   0.000   1.800   0.000
 N2   C3 #3      C6 #6      N8       65  64  57  55     1    -175.869     0.009   0.000   1.800   0.000
 C3   N2 #2      N1 #1      C5       64  65  39  63     0      -1.809     0.004   0.000   4.000   0.000
 C3   N2 #2      N1 #1      C1_      64  65  39   1     0     171.574     0.086   0.000   4.000   0.000
 C3   N4 #4      C5 #5      N9       64  66  63  40     0    -177.361     0.015   0.000   7.000   0.000
 C3   C6 #6      N7 #7      H71      64  57  55  36     0     179.857     0.000   0.000  10.000   0.000
 C3   C6 #6      N7 #7      H72      64  57  55  36     0       0.612     0.001   0.000  10.000   0.000
 C3   C6 #6      N8 #8      H81      64  57  55  36     2      -0.247     0.000   0.000   4.800   0.000
 C3   C6 #6      N8 #8      H82      64  57  55  36     2    -179.655     0.000   0.000   4.800   0.000
 N4   C3 #3      C6 #6      N7       66  64  57  55     1    -173.248     0.025   0.000   1.800   0.000
 N4   C3 #3      C6 #6      N8       66  64  57  55     1       6.178     0.021   0.000   1.800   0.000
 N4   C5 #5      N1 #1      C1_      66  63  39   1     0    -171.495     0.087   0.000   4.000   0.000
 N4   C5 #5      N9 #9      H91      66  63  40  28     0     -11.930     0.154   0.000   3.600   0.000
 N4   C5 #5      N9 #9      H92      66  63  40  28     0    -152.751     0.755   0.000   3.600   0.000
 C5   N1 #1      C1_ #10    C2_      63  39   1   1     0      83.646    -0.098   0.000  -0.080  -0.056
 C5   N1 #1      C1_ #10    O1_      63  39   1   6     0    -158.391     0.000   0.000   0.000   0.000
 C5   N1 #1      C1_ #10    H1_      63  39   1   5     0     -41.899    -0.024   0.000   0.000  -0.113
 C5   N4 #4      C3 #3      C6       63  66  64  57     0     176.723     0.023   0.000   7.000   0.000
 N7   C6 #6      N8 #8      H81      55  57  55  36     0     179.128     0.002   0.273   8.025   0.692
 N7   C6 #6      N8 #8      H82      55  57  55  36     0      -0.279     0.965   0.273   8.025   0.692
 N8   C6 #6      N7 #7      H71      55  57  55  36     0       0.481     0.965   0.273   8.025   0.692
 N8   C6 #6      N7 #7      H72      55  57  55  36     0    -178.764     0.004   0.273   8.025   0.692
 N9   C5 #5      N1 #1      C1_      40  63  39   1     0       5.990     0.044   0.000   4.000   0.000
 C1_  C2_ #11    C3_ #12    C4_       1   1   1   1     5      34.667     0.381   0.144  -0.547   1.126
 C1_  C2_ #11    C3_ #12    O3_       1   1   1   6     0     156.595     0.407  -0.688   1.757   0.477
 C1_  C2_ #11    C3_ #12    H3_       1   1   1   5     0     -83.678    -0.179   0.639  -0.630   0.264
 C1_  C2_ #11    O2_ #16    H21_      1   1   6  21     0     171.986     0.016   0.000   0.270   0.237
 C1_  O1_ #15    C4_ #13    C3_       1   6   1   1     5      10.830    -0.541   0.000   0.243  -0.596
 C1_  O1_ #15    C4_ #13    C5_       1   6   1   1     0     133.704     0.951  -0.681   0.755   0.755
 C1_  O1_ #15    C4_ #13    H4_       1   6   1   5     0    -108.406     1.002   0.571   0.319   0.570
 C2_  C1_ #10    O1_ #15    C4_       1   1   6   1     5      11.807    -0.531   0.000   0.243  -0.596
 C2_  C3_ #12    C4_ #13    C5_       1   1   1   1     0    -149.087     0.361   0.103   0.681   0.332
 C2_  C3_ #12    C4_ #13    O1_       1   1   1   6     5     -28.972     0.028   0.000   0.000   0.054
 C2_  C3_ #12    C4_ #13    H4_       1   1   1   5     0      88.292    -0.180   0.639  -0.630   0.264
 C2_  C3_ #12    O3_ #17    H31_      1   1   6  21     0     -64.549     0.223   0.000   0.270   0.237
 C3_  C2_ #11    C1_ #10    O1_       1   1   1   6     5     -29.420     0.028   0.000   0.000   0.054
 C3_  C2_ #11    C1_ #10    H1_       1   1   1   5     0    -148.136     0.017   0.639  -0.630   0.264
 C3_  C2_ #11    O2_ #16    H21_      1   1   6  21     0     -76.020     0.294   0.000   0.270   0.237
 C3_  C4_ #13    C5_ #14    O5_       1   1   1   6     0      65.309     0.972  -0.688   1.757   0.477
 C3_  C4_ #13    C5_ #14    H51_      1   1   1   5     0     -56.041     0.067   0.639  -0.630   0.264
 C3_  C4_ #13    C5_ #14    H52_      1   1   1   5     0    -176.836     0.000   0.639  -0.630   0.264
 C4_  C3_ #12    C2_ #11    O2_       1   1   1   6     0     -82.642     1.489  -0.688   1.757   0.477
 C4_  C3_ #12    C2_ #11    H2_       1   1   1   5     0     157.552     0.014   0.639  -0.630   0.264
 C4_  C3_ #12    O3_ #17    H31_      1   1   6  21     0      51.076     0.176   0.000   0.270   0.237
 C4_  C5_ #14    O5_ #18    H50       1   1   6  21     0      42.005     0.170   0.000   0.270   0.237
 C4_  O1_ #15    C1_ #10    H1_       1   6   1   5     0     134.138     0.746   0.571   0.319   0.570
 C5_  C4_ #13    C3_ #12    O3_       1   1   1   6     0      90.066     1.653  -0.688   1.757   0.477
 C5_  C4_ #13    C3_ #12    H3_       1   1   1   5     0     -31.776     0.536   0.639  -0.630   0.264
 O1_  C1_ #10    C2_ #11    O2_       6   1   1   6     0      87.362     2.022   0.408   1.397   0.961
 O1_  C1_ #10    C2_ #11    H2_       6   1   1   5     0    -151.743     0.328  -0.654   1.072   0.279
 O1_  C4_ #13    C3_ #12    O3_       6   1   1   6     0    -149.819     0.866   0.408   1.397   0.961
 O1_  C4_ #13    C3_ #12    H3_       6   1   1   5     0      88.339     0.862  -0.654   1.072   0.279
 O1_  C4_ #13    C5_ #14    O5_       6   1   1   6     0     -53.652     1.257   0.408   1.397   0.961
 O1_  C4_ #13    C5_ #14    H51_      6   1   1   5     0    -175.002     0.012  -0.654   1.072   0.279
 O1_  C4_ #13    C5_ #14    H52_      6   1   1   5     0      64.204     0.403  -0.654   1.072   0.279
 O2_  C2_ #11    C1_ #10    H1_       6   1   1   5     0     -31.354    -0.186  -0.654   1.072   0.279
 O2_  C2_ #11    C3_ #12    O3_       6   1   1   6     0      39.286     1.178   0.408   1.397   0.961
 O2_  C2_ #11    C3_ #12    H3_       6   1   1   5     0     159.014     0.192  -0.654   1.072   0.279
 O3_  C3_ #12    C2_ #11    H2_       6   1   1   5     0     -80.520     0.735  -0.654   1.072   0.279
 O3_  C3_ #12    C4_ #13    H4_       6   1   1   5     0     -32.556    -0.171  -0.654   1.072   0.279
 O5_  C5_ #14    C4_ #13    H4_       6   1   1   5     0    -170.935     0.038  -0.654   1.072   0.279
 H1_  C1_ #10    C2_ #11    H2_       5   1   1   5     0      89.541    -1.090   0.284  -1.386   0.314
 H2_  C2_ #11    C3_ #12    H3_       5   1   1   5     0      39.208    -0.218   0.284  -1.386   0.314
 H2_  C2_ #11    O2_ #16    H21_      5   1   6  21     0      47.244     0.389   0.596  -0.276   0.346
 H3_  C3_ #12    C4_ #13    H4_       5   1   1   5     0    -154.397    -0.124   0.284  -1.386   0.314
 H3_  C3_ #12    O3_ #17    H31_      5   1   6  21     0     174.697     0.006   0.596  -0.276   0.346
 H4_  C4_ #13    C5_ #14    H51_      5   1   1   5     0      67.715    -0.978   0.284  -1.386   0.314
 H4_  C4_ #13    C5_ #14    H52_      5   1   1   5     0     -53.079    -0.648   0.284  -1.386   0.314
 H51_ C5_ #14    O5_ #18    H50       5   1   6  21     0     165.056     0.042   0.596  -0.276   0.346
 H52_ C5_ #14    O5_ #18    H50       5   1   6  21     0     -77.852     0.167   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    17.8464


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    76.924    14.823    46.771   -31.948    55.704     6.397

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      N1 #1       3.503    0.000    0.299   -0.299   17.273  3.938  0.070 
 C6 #6      C5 #5       3.535    0.037    0.359   -0.322   14.746  4.055  0.066 
 N7 #7      N1 #1       4.054   -0.064    0.035   -0.099  -19.169  3.846  0.070 
 N7 #7      N2 #2       2.746    1.709    2.853   -1.144   47.492  3.791  0.071 
 N7 #7      N4 #4       3.663   -0.072    0.069   -0.141   28.603  3.650  0.072 
 N7 #7      C5 #5       4.464   -0.046    0.014   -0.060  -15.011  3.975  0.064 
 N8 #8      N1 #1       4.458   -0.043    0.010   -0.053  -17.451  3.846  0.070 
 N8 #8      N2 #2       3.595   -0.062    0.139   -0.201   36.436  3.791  0.071 
 N8 #8      N4 #4       2.861    0.597    1.296   -0.699   36.481  3.650  0.072 
 N8 #8      C5 #5       4.118   -0.061    0.041   -0.102  -16.258  3.975  0.064 
 N9 #9      N2 #2       3.526   -0.028    0.246   -0.274   43.512  3.890  0.072 
 N9 #9      C3 #3       3.419    0.133    0.544   -0.411  -27.921  4.055  0.068 
 C1_ #10    C3 #3       3.483    0.087    0.456   -0.369   16.612  4.075  0.067 
 C1_ #10    N4 #4       3.614   -0.060    0.125   -0.185  -20.579  3.795  0.067 
 C1_ #10    N9 #9       3.048    0.641    1.348   -0.707  -38.061  3.914  0.070 
 C2_ #11    N2 #2       3.266    0.179    0.632   -0.453  -14.864  3.914  0.070 
 C2_ #11    C3 #3       4.213   -0.064    0.043   -0.107    9.596  4.075  0.067 
 C2_ #11    N4 #4       4.330   -0.045    0.012   -0.057  -12.001  3.795  0.067 
 C2_ #11    C5 #5       3.348    0.239    0.716   -0.477    5.551  4.075  0.067 
 C2_ #11    N9 #9       3.665   -0.055    0.160   -0.215  -22.124  3.914  0.070 
 C3_ #12    N1 #1       3.120    0.536    1.193   -0.657    6.907  3.961  0.070 
 C3_ #12    N2 #2       3.304    0.133    0.553   -0.420  -19.593  3.914  0.070 
 C3_ #12    C3 #3       4.407   -0.055    0.024   -0.080    9.179  4.075  0.067 
 C3_ #12    C5 #5       4.253   -0.062    0.038   -0.101    5.845  4.075  0.067 
 C4_ #13    N1 #1       3.272    0.225    0.709   -0.484    6.591  3.961  0.070 
 C4_ #13    N2 #2       3.327    0.109    0.512   -0.402  -19.463  3.914  0.070 
 C4_ #13    C3 #3       4.633   -0.045    0.012   -0.057    8.735  4.075  0.067 
 C4_ #13    C5 #5       4.612   -0.046    0.013   -0.059    5.394  4.075  0.067 
 C5_ #14    N1 #1       4.021   -0.069    0.058   -0.127    7.171  3.961  0.070 
 C5_ #14    N2 #2       3.531   -0.021    0.252   -0.273  -18.351  3.914  0.070 
 C5_ #14    C1_ #10     3.548   -0.019    0.248   -0.267   10.380  3.938  0.068 
 C5_ #14    C2_ #11     3.728   -0.058    0.135   -0.194    5.168  3.938  0.068 
 O1_ #15    N2 #2       2.694    1.832    3.021   -1.189   35.919  3.742  0.071 
 O1_ #15    C3 #3       3.981   -0.062    0.054   -0.116  -20.299  3.936  0.063 
 O1_ #15    C5 #5       3.683   -0.049    0.145   -0.193  -10.107  3.936  0.063 
 O2_ #16    N1 #1       3.681   -0.067    0.104   -0.171  -14.252  3.799  0.070 
 O2_ #16    C5 #5       4.430   -0.044    0.013   -0.058  -13.635  3.936  0.063 
 O2_ #16    C4_ #13     3.005    0.431    1.024   -0.593  -15.522  3.771  0.068 
 O2_ #16    O1_ #15     3.101    0.043    0.417   -0.374   30.100  3.558  0.076 
 O3_ #17    C1_ #10     3.635   -0.064    0.108   -0.173  -24.614  3.771  0.068 
 O3_ #17    C5_ #14     3.316    0.019    0.333   -0.313  -14.086  3.771  0.068 
 O3_ #17    O1_ #15     3.616   -0.075    0.062   -0.137   25.872  3.558  0.076 
 O3_ #17    O2_ #16     2.688    1.077    2.015   -0.937   42.057  3.558  0.076 
 O5_ #18    N1 #1       3.563   -0.055    0.156   -0.212  -19.625  3.799  0.070 
 O5_ #18    N2 #2       2.645    2.262    3.600   -1.339   59.223  3.742  0.071 
 O5_ #18    C3 #3       3.709   -0.052    0.132   -0.185  -26.429  3.936  0.063 
 O5_ #18    C6 #6       3.986   -0.060    0.030   -0.091  -43.908  3.742  0.069 
 O5_ #18    N7 #7       3.273   -0.025    0.260   -0.285   51.261  3.621  0.074 
 O5_ #18    C1_ #10     3.648   -0.065    0.103   -0.169  -32.705  3.771  0.068 
 O5_ #18    C2_ #11     4.042   -0.059    0.028   -0.086  -15.451  3.771  0.068 
 O5_ #18    C3_ #12     3.047    0.339    0.881   -0.543  -15.314  3.771  0.068 
 O5_ #18    O1_ #15     2.807    0.571    1.281   -0.710   33.192  3.558  0.076 
 O5_ #18    O3_ #17     4.068   -0.050    0.013   -0.063   37.285  3.558  0.076 
 H71 #19    C3 #3       3.338   -0.031    0.040   -0.071   14.554  3.403  0.031 
 H71 #19    N8 #8       2.648    0.075    0.296   -0.221  -31.343  3.146  0.036 
 H72 #20    N2 #2       2.327   -0.002    0.069   -0.072  -44.428  2.602  0.017 
 H72 #20    C3 #3       2.508    0.612    1.063   -0.452   19.281  3.403  0.031 
 H72 #20    N8 #8       3.233   -0.035    0.025   -0.060  -25.754  3.146  0.036 
 H72 #20    O5_ #18     2.253   -0.009    0.059   -0.069  -44.131  2.469  0.019 
 H81 #21    C3 #3       2.500    0.635    1.096   -0.461   19.339  3.403  0.031 
 H81 #21    N4 #4       2.444   -0.018    0.023   -0.041  -33.868  2.494  0.018 
 H81 #21    N7 #7       3.226   -0.035    0.026   -0.061  -25.811  3.146  0.036 
 H82 #22    C3 #3       3.332   -0.031    0.041   -0.072   14.579  3.403  0.031 
 H82 #22    N7 #7       2.633    0.086    0.315   -0.229  -31.516  3.146  0.036 
 H82 #22    H71 #19     2.548   -0.021    0.030   -0.051   25.887  2.614  0.022 
 H91 #23    N1 #1       3.282   -0.034    0.036   -0.070    9.387  3.299  0.034 
 H91 #23    N4 #4       2.588   -0.017    0.011   -0.028  -21.351  2.494  0.018 
 H92 #24    N1 #1       2.716    0.117    0.358   -0.241   11.309  3.299  0.034 
 H92 #24    C1_ #10     2.911    0.001    0.143   -0.143   24.026  3.276  0.033 
 H1_ #25    N2 #2       3.262   -0.016    0.090   -0.106    0.000  3.563  0.030 
 H1_ #25    C5 #5       2.767    0.542    0.920   -0.378    0.000  3.793  0.025 
 H1_ #25    N9 #9       2.827    0.203    0.470   -0.267    0.000  3.563  0.030 
 H1_ #25    C3_ #12     3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H1_ #25    C4_ #13     3.165    0.008    0.138   -0.130    0.000  3.599  0.028 
 H1_ #25    O2_ #16     2.567    0.367    0.744   -0.377    0.000  3.325  0.035 
 H1_ #25    H92 #24     2.340    0.048    0.182   -0.133    0.000  2.792  0.021 
 H2_ #26    N1 #1       2.627    0.696    1.158   -0.462    0.000  3.633  0.028 
 H2_ #26    N2 #2       3.438   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H2_ #26    C5 #5       3.096    0.101    0.285   -0.184    0.000  3.793  0.025 
 H2_ #26    N9 #9       3.293   -0.019    0.080   -0.099    0.000  3.563  0.030 
 H2_ #26    C4_ #13     3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H2_ #26    O1_ #15     3.338   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H2_ #26    O3_ #17     2.908    0.016    0.185   -0.169    0.000  3.325  0.035 
 H2_ #26    H1_ #25     2.790   -0.017    0.047   -0.065    0.000  2.970  0.022 
 H3_ #27    N1 #1       3.023    0.078    0.265   -0.187    0.000  3.633  0.028 
 H3_ #27    N2 #2       2.845    0.183    0.439   -0.256    0.000  3.563  0.030 
 H3_ #27    C3 #3       3.791   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H3_ #27    C5 #5       4.065   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H3_ #27    C1_ #10     2.802    0.259    0.543   -0.285    0.000  3.599  0.028 
 H3_ #27    C5_ #14     2.646    0.562    0.973   -0.410    0.000  3.599  0.028 
 H3_ #27    O1_ #15     2.896    0.021    0.194   -0.173    0.000  3.325  0.035 
 H3_ #27    O2_ #16     3.337   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H3_ #27    O5_ #18     2.638    0.242    0.559   -0.317    0.000  3.325  0.035 
 H3_ #27    H2_ #26     2.418    0.093    0.258   -0.164    0.000  2.970  0.022 
 H4_ #28    C1_ #10     2.991    0.079    0.266   -0.187    0.000  3.599  0.028 
 H4_ #28    C2_ #11     2.871    0.175    0.418   -0.243    0.000  3.599  0.028 
 H4_ #28    O2_ #16     2.962   -0.001    0.149   -0.150    0.000  3.325  0.035 
 H4_ #28    O3_ #17     2.582    0.338    0.702   -0.364    0.000  3.325  0.035 
 H4_ #28    O5_ #18     3.380   -0.035    0.029   -0.063    0.000  3.325  0.035 
 H4_ #28    H3_ #27     3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H51_ #29   C3_ #12     2.807    0.251    0.533   -0.281    0.000  3.599  0.028 
 H51_ #29   O1_ #15     3.389   -0.035    0.028   -0.062    0.000  3.325  0.035 
 H51_ #29   O3_ #17     3.116   -0.028    0.080   -0.108    0.000  3.325  0.035 
 H51_ #29   H3_ #27     2.813   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H51_ #29   H4_ #28     2.561    0.020    0.134   -0.113    0.000  2.970  0.022 
 H52_ #30   C3_ #12     3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H52_ #30   O1_ #15     2.716    0.143    0.406   -0.263    0.000  3.325  0.035 
 H52_ #30   H4_ #28     2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H21_ #31   C1_ #10     3.263   -0.033    0.035   -0.068   16.104  3.276  0.033 
 H21_ #31   C3_ #12     2.693    0.118    0.354   -0.236   10.170  3.276  0.033 
 H21_ #31   O3_ #17     2.508   -0.019    0.015   -0.034  -35.313  2.469  0.019 
 H21_ #31   H2_ #26     2.193    0.170    0.372   -0.202    0.000  2.792  0.021 
 H31_ #32   C2_ #11     2.639    0.174    0.444   -0.269   10.375  3.276  0.033 
 H31_ #32   C4_ #13     2.574    0.265    0.581   -0.316   10.631  3.276  0.033 
 H31_ #32   O2_ #16     2.381   -0.018    0.030   -0.048  -37.151  2.469  0.019 
 H31_ #32   H3_ #27     2.850   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H31_ #32   H4_ #28     2.282    0.085    0.242   -0.157    0.000  2.792  0.021 
 H31_ #32   H21_ #31    2.212    0.038    0.166   -0.128   23.488  2.614  0.022 
 H50 #33    N1 #1       2.781    0.067    0.273   -0.206   14.731  3.299  0.034 
 H50 #33    N2 #2       1.899    0.379    0.644   -0.265  -48.163  2.602  0.017 
 H50 #33    C3 #3       3.055   -0.006    0.120   -0.127   18.823  3.403  0.031 
 H50 #33    C6 #6       3.564   -0.026    0.010   -0.037   28.841  3.252  0.033 
 H50 #33    N7 #7       3.124   -0.036    0.039   -0.075  -31.568  3.146  0.036 
 H50 #33    C1_ #10     3.001   -0.018    0.099   -0.117   23.318  3.276  0.033 
 H50 #33    C3_ #12     3.082   -0.027    0.071   -0.098   11.873  3.276  0.033 
 H50 #33    C4_ #13     2.421    0.621    1.089   -0.468   11.287  3.276  0.033 
 H50 #33    O1_ #15     2.236   -0.007    0.065   -0.072  -32.540  2.469  0.019 
 H50 #33    H72 #20     2.208    0.040    0.169   -0.129   26.470  2.614  0.022 
 H50 #33    H3_ #27     2.778   -0.021    0.023   -0.044    0.000  2.792  0.021 
 H50 #33    H51_ #29    2.822   -0.021    0.018   -0.039    0.000  2.792  0.021 
 H50 #33    H52_ #30    2.347    0.045    0.176   -0.131    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUNSIQ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         7    O2 #3         6    O3 #4        32
 O4 #5        32    O5 #6        32    O6 #7        32    O7 #8        32
 N1 #9        45    C1 #10        3    C2 #11        1    C3 #12        1
 C4 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    O1 #2       O=CO   O2 #3       OC=O   O3 #4       O2N 
 O4 #5       O2N    O5 #6       O3S    O6 #7       O3S    O7 #8       O3S 
 N1 #9       NO2    C1 #10      COO    C2 #11      CR     C3 #12      CR  
 C4 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.345    O1 #2     -0.570    O2 #3     -0.430    O3 #4     -0.520
 O4 #5     -0.520    O5 #6     -0.817    O6 #7     -0.817    O7 #8     -0.817
 N1 #9      0.800    C1 #10     0.659    C2 #11     0.406    C3 #12     0.280
 C4 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    O5 #6     -0.333    O6 #7     -0.333    O7 #8     -0.333
 N1 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -67.11554
 
 Bond Stretching          1.47896
 Angle Bending           11.23314
 Out-of-Plane Bending     0.43444
 Stretch-Bend            -1.62519
 Bond Torsion
     Rotatable Bonds      0.15171
     Ring Bonds           0.00000
     Total Torsion        0.15171
 Nonbonded
     vdW Repulsion       29.69313
     vdW Attraction     -18.27956
     Net vdW             11.41356
 Electrostatic          -90.20216
 
     RMS gradient =  1.03E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O5 #6         18   32     0      1.458    1.450    0.008     0.052    10.748
 S1 #1      O6 #7         18   32     0      1.464    1.450    0.014     0.150    10.748
 S1 #1      O7 #8         18   32     0      1.465    1.450    0.015     0.172    10.748
 S1 #1      C2 #11        18    1     0      1.730    1.772   -0.042     0.447     3.258
 O1 #2      C1 #10         7    3     0      1.223    1.222    0.001     0.000    12.950
 O2 #3      C1 #10         6    3     0      1.384    1.355    0.029     0.333     5.801
 O2 #3      C3 #12         6    1     0      1.433    1.418    0.015     0.081     5.047
 O3 #4      N1 #9         32   45     0      1.245    1.233    0.012     0.098     9.420
 O4 #5      N1 #9         32   45     0      1.242    1.233    0.009     0.056     9.420
 N1 #9      C2 #11        45    1     0      1.469    1.480   -0.011     0.031     3.844
 C1 #10     C2 #11         3    1     0      1.483    1.492   -0.009     0.023     4.190
 C2 #11     H1 #14         1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #12     C4 #13         1    1     0      1.516    1.508    0.008     0.021     4.258
 C3 #12     H2 #15         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #12     H3 #16         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #13     H4 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #13     H5 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #13     H6 #19         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.4790


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O5   S1 #1      O6    32   18   32    0     114.141    120.924     -6.783      1.658      1.569
 O5   S1 #1      O7    32   18   32    0     114.858    120.924     -6.066      1.319      1.569
 O5   S1 #1      C2    32   18    1    0     107.026    107.066     -0.040      0.000      1.446
 O6   S1 #1      O7    32   18   32    0     112.735    120.924     -8.189      2.438      1.569
 O6   S1 #1      C2    32   18    1    0     103.667    107.066     -3.399      0.375      1.446
 O7   S1 #1      C2    32   18    1    0     102.887    107.066     -4.179      0.570      1.446
 C1   O2 #3      C3     3    6    1    0     114.260    108.055      6.205      0.745      0.923
 O3   N1 #9      O4    32   45   32    0     122.991    128.036     -5.045      0.847      1.467
 O3   N1 #9      C2    32   45    1    0     116.747    118.182     -1.435      0.057      1.260
 O4   N1 #9      C2    32   45    1    0     119.818    118.182      1.636      0.073      1.260
 O1   C1 #10     O2     7    3    6    0     121.578    124.425     -2.847      0.209      1.155
 O1   C1 #10     C2     7    3    1    0     129.815    124.410      5.405      0.578      0.938
 O2   C1 #10     C2     6    3    1    0     108.606    109.716     -1.110      0.028      1.043
 S1   C2 #11     N1    18    1   45    0     109.739    105.273      4.466      0.545      1.287
 S1   C2 #11     C1    18    1    3    0     115.162    108.119      7.043      1.158      1.120
 S1   C2 #11     H1    18    1    5    0     106.649    106.855     -0.206      0.001      0.663
 N1   C2 #11     C1    45    1    3    0     107.917    104.281      3.636      0.345      1.221
 N1   C2 #11     H1    45    1    5    0     108.355    105.197      3.158      0.158      0.741
 C1   C2 #11     H1     3    1    5    0     108.839    108.385      0.454      0.003      0.650
 O2   C3 #12     C4     6    1    1    0     108.114    108.133     -0.019      0.000      0.992
 O2   C3 #12     H2     6    1    5    0     109.760    108.577      1.183      0.024      0.781
 O2   C3 #12     H3     6    1    5    0     109.727    108.577      1.150      0.022      0.781
 C4   C3 #12     H2     1    1    5    0     109.668    110.549     -0.881      0.011      0.636
 C4   C3 #12     H3     1    1    5    0     109.694    110.549     -0.855      0.010      0.636
 H2   C3 #12     H3     5    1    5    0     109.854    108.836      1.018      0.012      0.516
 C3   C4 #13     H4     1    1    5    0     110.907    110.549      0.358      0.002      0.636
 C3   C4 #13     H5     1    1    5    0     110.611    110.549      0.062      0.000      0.636
 C3   C4 #13     H6     1    1    5    0     110.605    110.549      0.056      0.000      0.636
 H4   C4 #13     H5     5    1    5    0     108.854    108.836      0.018      0.000      0.516
 H4   C4 #13     H6     5    1    5    0     108.854    108.836      0.018      0.000      0.516
 H5   C4 #13     H6     5    1    5    0     106.899    108.836     -1.937      0.043      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.2331


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O5   S1 #1      O6    32   18   32    0     114.141     -6.783      0.008     -0.057      0.404
 O6   S1 #1      O5    32   18   32    0     114.141     -6.783      0.014     -0.097      0.404
 O5   S1 #1      O7    32   18   32    0     114.858     -6.066      0.008     -0.051      0.404
 O7   S1 #1      O5    32   18   32    0     114.858     -6.066      0.015     -0.093      0.404
 O5   S1 #1      C2    32   18    1    0     107.026     -0.040      0.008      0.000      0.390
 C2   S1 #1      O5     1   18   32    0     107.026     -0.040     -0.042      0.000     -0.091
 O6   S1 #1      O7    32   18   32    0     112.735     -8.189      0.014     -0.117      0.404
 O7   S1 #1      O6    32   18   32    0     112.735     -8.189      0.015     -0.126      0.404
 O6   S1 #1      C2    32   18    1    0     103.667     -3.399      0.014     -0.047      0.390
 C2   S1 #1      O6     1   18   32    0     103.667     -3.399     -0.042     -0.033     -0.091
 O7   S1 #1      C2    32   18    1    0     102.887     -4.179      0.015     -0.062      0.390
 C2   S1 #1      O7     1   18   32    0     102.887     -4.179     -0.042     -0.040     -0.091
 C1   O2 #3      C3     3    6    1    0     114.260      6.205      0.029      0.114      0.252
 C3   O2 #3      C1     1    6    3    0     114.260      6.205      0.015     -0.036     -0.153
 O3   N1 #9      O4    32   45   32    0     122.991     -5.045      0.012     -0.046      0.300
 O4   N1 #9      O3    32   45   32    0     122.991     -5.045      0.009     -0.035      0.300
 O3   N1 #9      C2    32   45    1    0     116.747     -1.435      0.012     -0.013      0.300
 C2   N1 #9      O3     1   45   32    0     116.747     -1.435     -0.011      0.011      0.300
 O4   N1 #9      C2    32   45    1    0     119.818      1.636      0.009      0.011      0.300
 C2   N1 #9      O4     1   45   32    0     119.818      1.636     -0.011     -0.013      0.300
 O1   C1 #10     O2     7    3    6    0     121.578     -2.847      0.001     -0.002      0.578
 O2   C1 #10     O1     6    3    7    0     121.578     -2.847      0.029     -0.103      0.494
 O1   C1 #10     C2     7    3    1    0     129.815      5.405      0.001      0.007      0.856
 C2   C1 #10     O1     1    3    7    0     129.815      5.405     -0.009     -0.018      0.154
 O2   C1 #10     C2     6    3    1    0     108.606     -1.110      0.029     -0.059      0.732
 C2   C1 #10     O2     1    3    6    0     108.606     -1.110     -0.009      0.008      0.338
 S1   C2 #11     N1    18    1   45    0     109.739      4.466     -0.042     -0.235      0.500
 N1   C2 #11     S1    45    1   18    0     109.739      4.466     -0.011     -0.035      0.300
 S1   C2 #11     C1    18    1    3    0     115.162      7.043     -0.042     -0.371      0.500
 C1   C2 #11     S1     3    1   18    0     115.162      7.043     -0.009     -0.046      0.300
 S1   C2 #11     H1    18    1    5    0     106.649     -0.206     -0.042      0.005      0.218
 H1   C2 #11     S1     5    1   18    0     106.649     -0.206      0.004      0.000      0.121
 N1   C2 #11     C1    45    1    3    0     107.917      3.636     -0.011     -0.029      0.300
 C1   C2 #11     N1     3    1   45    0     107.917      3.636     -0.009     -0.024      0.300
 N1   C2 #11     H1    45    1    5    0     108.355      3.158     -0.011     -0.025      0.300
 H1   C2 #11     N1     5    1   45    0     108.355      3.158      0.004      0.003      0.100
 C1   C2 #11     H1     3    1    5    0     108.839      0.454     -0.009     -0.002      0.157
 H1   C2 #11     C1     5    1    3    0     108.839      0.454      0.004      0.001      0.115
 O2   C3 #12     C4     6    1    1    0     108.114     -0.019      0.015      0.000      0.417
 C4   C3 #12     O2     1    1    6    0     108.114     -0.019      0.008      0.000      0.173
 O2   C3 #12     H2     6    1    5    0     109.760      1.183      0.015      0.020      0.436
 H2   C3 #12     O2     5    1    6    0     109.760      1.183      0.003      0.000      0.013
 O2   C3 #12     H3     6    1    5    0     109.727      1.150      0.015      0.019      0.436
 H3   C3 #12     O2     5    1    6    0     109.727      1.150      0.003      0.000      0.013
 C4   C3 #12     H2     1    1    5    0     109.668     -0.881      0.008     -0.004      0.227
 H2   C3 #12     C4     5    1    1    0     109.668     -0.881      0.003      0.000      0.070
 C4   C3 #12     H3     1    1    5    0     109.694     -0.855      0.008     -0.004      0.227
 H3   C3 #12     C4     5    1    1    0     109.694     -0.855      0.003      0.000      0.070
 H2   C3 #12     H3     5    1    5    0     109.854      1.018      0.003      0.001      0.115
 H3   C3 #12     H2     5    1    5    0     109.854      1.018      0.003      0.001      0.115
 C3   C4 #13     H4     1    1    5    0     110.907      0.358      0.008      0.002      0.227
 H4   C4 #13     C3     5    1    1    0     110.907      0.358      0.001      0.000      0.070
 C3   C4 #13     H5     1    1    5    0     110.611      0.062      0.008      0.000      0.227
 H5   C4 #13     C3     5    1    1    0     110.611      0.062      0.002      0.000      0.070
 C3   C4 #13     H6     1    1    5    0     110.605      0.056      0.008      0.000      0.227
 H6   C4 #13     C3     5    1    1    0     110.605      0.056      0.002      0.000      0.070
 H4   C4 #13     H5     5    1    5    0     108.854      0.018      0.001      0.000      0.115
 H5   C4 #13     H4     5    1    5    0     108.854      0.018      0.002      0.000      0.115
 H4   C4 #13     H6     5    1    5    0     108.854      0.018      0.001      0.000      0.115
 H6   C4 #13     H4     5    1    5    0     108.854      0.018      0.002      0.000      0.115
 H5   C4 #13     H6     5    1    5    0     106.899     -1.937      0.002     -0.001      0.115
 H6   C4 #13     H5     5    1    5    0     106.899     -1.937      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.6252


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   N1   O4   C2 #11        32 45 32  1        -6.849       0.154      0.150
 O3   N1   C2   O4 #5         32 45  1 32         6.432       0.136      0.150
 O4   N1   C2   O3 #4         32 45  1 32        -6.621       0.144      0.150
 O1   C1   O2   C2 #11         7  3  6  1         0.000       0.000      0.141
 O1   C1   C2   O2 #3          7  3  1  6         0.000       0.000      0.141
 O2   C1   C2   O1 #2          6  3  1  7         0.000       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.4344


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #11     N1 #9      O3       18   1  45  32     0     104.937     0.085   0.000   0.000   0.100
 S1   C2 #11     N1 #9      O4       18   1  45  32     0     -82.481     0.031   0.000   0.000   0.100
 S1   C2 #11     C1 #10     O1       18   1   3   7     0      18.252     0.355   0.000   0.400   0.400
 S1   C2 #11     C1 #10     O2       18   1   3   6     0    -161.771     0.102   0.000   0.400   0.300
 O1   C1 #10     O2 #3      C3        7   3   6   1     0       0.647    -0.252   0.682   7.184  -0.935
 O1   C1 #10     C2 #11     N1        7   3   1  45     0    -104.708     0.713   0.000   0.400   0.400
 O1   C1 #10     C2 #11     H1        7   3   1   5     0     137.904    -0.302   0.659  -1.407   0.308
 O2   C1 #10     C2 #11     N1        6   3   1  45     0      75.269     0.420   0.000   0.400   0.300
 O2   C1 #10     C2 #11     H1        6   3   1   5     0     -42.118    -0.213   0.000  -0.624   0.330
 O2   C3 #12     C4 #13     H4        6   1   1   5     0    -179.997     0.000  -0.654   1.072   0.279
 O2   C3 #12     C4 #13     H5        6   1   1   5     0      59.122     0.295  -0.654   1.072   0.279
 O2   C3 #12     C4 #13     H6        6   1   1   5     0     -59.120     0.295  -0.654   1.072   0.279
 O3   N1 #9      C2 #11     C1       32  45   1   3     0    -128.851     0.095   0.000   0.000   0.100
 O3   N1 #9      C2 #11     H1       32  45   1   5     0     -11.152     0.115   0.000   0.000   0.125
 O4   N1 #9      C2 #11     C1       32  45   1   3     0      43.731     0.017   0.000   0.000   0.100
 O4   N1 #9      C2 #11     H1       32  45   1   5     0     161.430     0.027   0.000   0.000   0.125
 O5   S1 #1      C2 #11     N1       32  18   1  45     0      60.731     0.000   0.000   0.000   0.100
 O5   S1 #1      C2 #11     C1       32  18   1   3     0     -61.252     0.000   0.000   0.000   0.100
 O5   S1 #1      C2 #11     H1       32  18   1   5     0     177.894     0.002   0.000   0.585   0.388
 O6   S1 #1      C2 #11     N1       32  18   1  45     0     -60.243     0.000   0.000   0.000   0.100
 O6   S1 #1      C2 #11     C1       32  18   1   3     0     177.774     0.000   0.000   0.000   0.100
 O6   S1 #1      C2 #11     H1       32  18   1   5     0      56.920     0.413   0.000   0.585   0.388
 O7   S1 #1      C2 #11     N1       32  18   1  45     0    -177.865     0.000   0.000   0.000   0.100
 O7   S1 #1      C2 #11     C1       32  18   1   3     0      60.151     0.000   0.000   0.000   0.100
 O7   S1 #1      C2 #11     H1       32  18   1   5     0     -60.703     0.445   0.000   0.585   0.388
 C1   O2 #3      C3 #12     C4        3   6   1   1     0     179.480     0.000  -0.547   0.000   0.320
 C1   O2 #3      C3 #12     H2        3   6   1   5     0      59.891     0.429   0.572   0.000  -0.304
 C1   O2 #3      C3 #12     H3        3   6   1   5     0     -60.918     0.425   0.572   0.000  -0.304
 C2   C1 #10     O2 #3      C3        1   3   6   1     0    -179.332     0.001  -1.244   5.482   0.365
 H2   C3 #12     C4 #13     H4        5   1   1   5     0     -60.349    -0.835   0.284  -1.386   0.314
 H2   C3 #12     C4 #13     H5        5   1   1   5     0     178.769     0.000   0.284  -1.386   0.314
 H2   C3 #12     C4 #13     H6        5   1   1   5     0      60.528    -0.839   0.284  -1.386   0.314
 H3   C3 #12     C4 #13     H4        5   1   1   5     0      60.381    -0.835   0.284  -1.386   0.314
 H3   C3 #12     C4 #13     H5        5   1   1   5     0     -60.501    -0.838   0.284  -1.386   0.314
 H3   C3 #12     C4 #13     H6        5   1   1   5     0    -178.742     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.1517


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -78.637    11.414    29.693   -18.280   -90.202     0.152

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.091    0.529    1.499   -0.970  -60.788  3.784  0.130 
 O2 #3      S1 #1       3.893   -0.130    0.100   -0.230  -36.528  3.807  0.133 
 O3 #4      S1 #1       3.414   -0.007    0.567   -0.574  -50.277  3.830  0.136 
 O3 #4      O2 #3       3.521   -0.075    0.097   -0.173   20.791  3.590  0.076 
 O4 #5      S1 #1       3.239    0.246    1.053   -0.807  -52.954  3.830  0.136 
 O4 #5      O1 #2       3.286   -0.048    0.207   -0.255   29.509  3.559  0.076 
 O4 #5      O2 #3       3.312   -0.048    0.209   -0.258   22.086  3.590  0.076 
 O5 #6      O1 #2       3.051    0.089    0.502   -0.413   49.844  3.559  0.076 
 O5 #6      O3 #4       4.027   -0.057    0.019   -0.076   34.589  3.620  0.076 
 O5 #6      O4 #5       3.040    0.167    0.642   -0.475   45.639  3.620  0.076 
 O6 #7      O3 #4       3.231   -0.006    0.313   -0.320   42.975  3.620  0.076 
 O6 #7      O4 #5       3.745   -0.073    0.049   -0.122   37.159  3.620  0.076 
 O7 #8      O1 #2       3.194   -0.015    0.291   -0.307   47.644  3.559  0.076 
 O7 #8      O2 #3       4.119   -0.049    0.013   -0.062   27.975  3.590  0.076 
 N1 #9      O1 #2       3.300    0.049    0.388   -0.339  -33.889  3.805  0.067 
 N1 #9      O2 #3       2.897    0.947    1.781   -0.834  -29.064  3.827  0.069 
 N1 #9      O5 #6       3.002    0.630    1.333   -0.703  -53.301  3.850  0.070 
 N1 #9      O6 #7       2.933    0.884    1.700   -0.816  -54.539  3.850  0.070 
 N1 #9      O7 #8       3.797   -0.070    0.083   -0.153  -42.282  3.850  0.070 
 C1 #10     O3 #4       3.373    0.013    0.322   -0.309  -24.931  3.823  0.068 
 C1 #10     O4 #5       2.725    1.976    3.194   -1.218  -30.758  3.823  0.068 
 C1 #10     O5 #6       3.117    0.286    0.800   -0.514  -42.318  3.823  0.068 
 C1 #10     O6 #7       3.869   -0.068    0.058   -0.126  -34.201  3.823  0.068 
 C1 #10     O7 #8       3.026    0.485    1.107   -0.622  -43.575  3.823  0.068 
 C3 #12     O1 #2       2.627    2.316    3.636   -1.320  -14.851  3.747  0.067 
 C3 #12     O4 #5       4.310   -0.047    0.013   -0.060  -11.090  3.795  0.069 
 C3 #12     N1 #9       4.178   -0.064    0.038   -0.102   17.589  3.984  0.070 
 C3 #12     C2 #11      3.652   -0.047    0.175   -0.221    7.654  3.938  0.068 
 C4 #13     O1 #2       4.122   -0.052    0.019   -0.071    0.000  3.747  0.067 
 C4 #13     C1 #10      3.664   -0.045    0.181   -0.225    0.000  3.961  0.068 
 H1 #14     O1 #2       3.205   -0.036    0.049   -0.084    0.000  3.280  0.036 
 H1 #14     O2 #3       2.444    0.710    1.227   -0.517    0.000  3.325  0.035 
 H1 #14     O3 #4       2.386    1.070    1.709   -0.639    0.000  3.368  0.034 
 H1 #14     O4 #5       3.208   -0.031    0.064   -0.095    0.000  3.368  0.034 
 H1 #14     O5 #6       3.477   -0.033    0.023   -0.056    0.000  3.368  0.034 
 H1 #14     O6 #7       2.685    0.217    0.517   -0.300    0.000  3.368  0.034 
 H1 #14     O7 #8       2.702    0.195    0.484   -0.288    0.000  3.368  0.034 
 H1 #14     C3 #12      3.834   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H2 #15     O1 #2       2.597    0.256    0.586   -0.329    0.000  3.280  0.036 
 H2 #15     C1 #10      2.642    0.631    1.062   -0.431    0.000  3.633  0.027 
 H3 #16     O1 #2       2.602    0.248    0.572   -0.325    0.000  3.280  0.036 
 H3 #16     C1 #10      2.649    0.611    1.035   -0.424    0.000  3.633  0.027 
 H4 #17     O2 #3       3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H4 #17     H2 #15      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H4 #17     H3 #16      2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H5 #18     O2 #3       2.643    0.234    0.548   -0.313    0.000  3.325  0.035 
 H5 #18     H2 #15      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #18     H3 #16      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H6 #19     O2 #3       2.642    0.235    0.548   -0.314    0.000  3.325  0.035 
 H6 #19     H2 #15      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H6 #19     H3 #16      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUNXOB

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    C1 #2        63    C2 #3        64    C3 #4        64
 C4 #5        63    C5 #6         3    O2 #7         7    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    O3 #14        6    C12 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   C1 #2       C5A    C2 #3       C5B    C3 #4       C5B 
 C4 #5       C5A    C5 #6       C=OR   O2 #7       O=CR   C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     O3 #14      OC=C   C12 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    C1 #2     -0.010    C2 #3     -0.086    C3 #4     -0.150
 C4 #5     -0.010    C5 #6      0.570    O2 #7     -0.570    C6 #8      0.086
 C7 #9     -0.150    C8 #10    -0.150    C9 #11     0.083    C10 #12   -0.150
 C11 #13   -0.150    O3 #14    -0.363    C12 #15    0.280    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.150
 H6 #21     0.150    H7 #22     0.150    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    O2 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    O3 #14     0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     54.89022
 
 Bond Stretching          1.93753
 Angle Bending            9.30701
 Out-of-Plane Bending     0.02702
 Stretch-Bend             0.24896
 Bond Torsion
     Rotatable Bonds      5.30750
     Ring Bonds           0.10614
     Total Torsion        5.41364
 Nonbonded
     vdW Repulsion       47.83197
     vdW Attraction     -23.90972
     Net vdW             23.92225
 Electrostatic           14.03380
 
     RMS gradient =  1.57E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2         59   63     0      1.358    1.360   -0.002     0.001     5.787
 O1 #1      C4 #5         59   63     0      1.356    1.360   -0.004     0.006     5.787
 C1 #2      C2 #3         63   64     0      1.381    1.377    0.004     0.010     7.118
 C1 #2      H1 #16        63    5     0      1.082    1.080    0.002     0.001     5.531
 C2 #3      C3 #4         64   64     0      1.427    1.418    0.009     0.026     4.313
 C2 #3      C5 #6         64    3     1      1.455    1.431    0.024     0.210     5.288
 C3 #4      C4 #5         64   63     0      1.374    1.377   -0.003     0.005     7.118
 C3 #4      H2 #17        64    5     0      1.082    1.080    0.002     0.001     5.506
 C4 #5      H3 #18        63    5     0      1.081    1.080    0.001     0.001     5.531
 C5 #6      O2 #7          3    7     0      1.229    1.222    0.007     0.040    12.950
 C5 #6      C6 #8          3   37     1      1.485    1.457    0.028     0.235     4.488
 C6 #8      C7 #9         37   37     0      1.400    1.374    0.026     0.254     5.573
 C6 #8      C11 #13       37   37     0      1.398    1.374    0.024     0.221     5.573
 C7 #9      C8 #10        37   37     0      1.399    1.374    0.025     0.247     5.573
 C7 #9      H4 #19        37    5     0      1.089    1.084    0.005     0.008     5.306
 C8 #10     C9 #11        37   37     0      1.396    1.374    0.022     0.179     5.573
 C8 #10     H5 #20        37    5     0      1.085    1.084    0.001     0.001     5.306
 C9 #11     C10 #12       37   37     0      1.398    1.374    0.024     0.228     5.573
 C9 #11     O3 #14        37    6     0      1.367    1.376   -0.009     0.032     5.614
 C10 #12    C11 #13       37   37     0      1.397    1.374    0.023     0.210     5.573
 C10 #12    H6 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #13    H7 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 O3 #14     C12 #15        6    1     0      1.422    1.418    0.004     0.007     5.047
 C12 #15    H8 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H10 #25        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.9375


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4    63   59   63    0     106.921    106.313      0.608      0.010      1.273
 O1   C1 #2      C2    59   63   64    0     111.034    110.108      0.926      0.019      1.035
 O1   C1 #2      H1    59   63    5    0     114.818    114.076      0.742      0.009      0.784
 C2   C1 #2      H1    64   63    5    0     134.146    131.721      2.425      0.073      0.577
 C1   C2 #3      C3    63   64   64    0     104.952    108.239     -3.287      0.210      0.866
 C1   C2 #3      C5    63   64    3    1     128.186    124.890      3.296      0.193      0.828
 C3   C2 #3      C5    64   64    3    1     126.817    128.286     -1.469      0.037      0.774
 C2   C3 #4      C4    64   64   63    0     106.795    108.239     -1.444      0.040      0.866
 C2   C3 #4      H2    64   64    5    0     126.814    127.405     -0.591      0.004      0.546
 C4   C3 #4      H2    63   64    5    0     126.391    126.170      0.221      0.001      0.501
 O1   C4 #5      C3    59   63   64    0     110.276    110.108      0.168      0.001      1.035
 O1   C4 #5      H3    59   63    5    0     115.748    114.076      1.672      0.047      0.784
 C3   C4 #5      H3    64   63    5    0     133.974    131.721      2.253      0.063      0.577
 C2   C5 #6      O2    64    3    7    1     121.570    124.133     -2.563      0.157      1.071
 C2   C5 #6      C6    64    3   37    2     120.183    114.701      5.482      0.605      0.955
 O2   C5 #6      C6     7    3   37    1     118.244    119.968     -1.724      0.048      0.734
 C5   C6 #8      C7     3   37   37    1     118.458    114.475      3.983      0.270      0.798
 C5   C6 #8      C11    3   37   37    1     121.805    114.475      7.330      0.892      0.798
 C7   C6 #8      C11   37   37   37    0     119.682    119.977     -0.295      0.001      0.669
 C6   C7 #9      C8    37   37   37    0     120.320    119.977      0.343      0.002      0.669
 C6   C7 #9      H4    37   37    5    0     120.095    120.571     -0.476      0.003      0.563
 C8   C7 #9      H4    37   37    5    0     119.585    120.571     -0.986      0.012      0.563
 C7   C8 #10     C9    37   37   37    0     120.105    119.977      0.128      0.000      0.669
 C7   C8 #10     H5    37   37    5    0     117.996    120.571     -2.575      0.083      0.563
 C9   C8 #10     H5    37   37    5    0     121.899    120.571      1.328      0.022      0.563
 C8   C9 #11     C10   37   37   37    0     119.370    119.977     -0.607      0.005      0.669
 C8   C9 #11     O3    37   37    6    0     126.043    116.495      9.548      1.806      0.968
 C10  C9 #11     O3    37   37    6    0     114.585    116.495     -1.910      0.078      0.968
 C9   C10 #12    C11   37   37   37    0     120.817    119.977      0.840      0.010      0.669
 C9   C10 #12    H6    37   37    5    0     119.490    120.571     -1.081      0.015      0.563
 C11  C10 #12    H6    37   37    5    0     119.690    120.571     -0.881      0.010      0.563
 C6   C11 #13    C10   37   37   37    0     119.678    119.977     -0.299      0.001      0.669
 C6   C11 #13    H7    37   37    5    0     121.278    120.571      0.707      0.006      0.563
 C10  C11 #13    H7    37   37    5    0     119.033    120.571     -1.538      0.030      0.563
 C9   O3 #14     C12   37    6    1    0     116.945    102.846     14.099      4.224      1.075
 O3   C12 #15    H8     6    1    5    0     111.111    108.577      2.534      0.108      0.781
 O3   C12 #15    H9     6    1    5    0     111.127    108.577      2.550      0.109      0.781
 O3   C12 #15    H10    6    1    5    0     107.783    108.577     -0.794      0.011      0.781
 H8   C12 #15    H9     5    1    5    0     111.209    108.836      2.373      0.063      0.516
 H8   C12 #15    H10    5    1    5    0     107.712    108.836     -1.124      0.014      0.516
 H9   C12 #15    H10    5    1    5    0     107.714    108.836     -1.122      0.014      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.3070


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4    63   59   63    0     106.921      0.608     -0.002     -0.001      0.497
 C4   O1 #1      C1    63   59   63    0     106.921      0.608     -0.004     -0.003      0.497
 O1   C1 #2      C2    59   63   64    0     111.034      0.926     -0.002     -0.004      0.852
 C2   C1 #2      O1    64   63   59    0     111.034      0.926      0.004      0.003      0.332
 O1   C1 #2      H1    59   63    5    0     114.818      0.742     -0.002     -0.002      0.588
 H1   C1 #2      O1     5   63   59    0     114.818      0.742      0.002      0.000      0.067
 C2   C1 #2      H1    64   63    5    0     134.146      2.425      0.004      0.010      0.370
 H1   C1 #2      C2     5   63   64    0     134.146      2.425      0.002      0.001      0.055
 C1   C2 #3      C3    63   64   64    0     104.952     -3.287      0.004     -0.008      0.206
 C3   C2 #3      C1    64   64   63    0     104.952     -3.287      0.009     -0.002      0.030
 C1   C2 #3      C5    63   64    3    1     128.186      3.296      0.004      0.011      0.300
 C5   C2 #3      C1     3   64   63    1     128.186      3.296      0.024      0.060      0.300
 C3   C2 #3      C5    64   64    3    1     126.817     -1.469      0.009     -0.010      0.300
 C5   C2 #3      C3     3   64   64    1     126.817     -1.469      0.024     -0.027      0.300
 C2   C3 #4      C4    64   64   63    0     106.795     -1.444      0.009     -0.001      0.030
 C4   C3 #4      C2    63   64   64    0     106.795     -1.444     -0.003      0.002      0.206
 C2   C3 #4      H2    64   64    5    0     126.814     -0.591      0.009     -0.005      0.369
 H2   C3 #4      C2     5   64   64    0     126.814     -0.591      0.002      0.000      0.085
 C4   C3 #4      H2    63   64    5    0     126.391      0.221     -0.003     -0.001      0.345
 H2   C3 #4      C4     5   64   63    0     126.391      0.221      0.002      0.000      0.086
 O1   C4 #5      C3    59   63   64    0     110.276      0.168     -0.004     -0.001      0.852
 C3   C4 #5      O1    64   63   59    0     110.276      0.168     -0.003      0.000      0.332
 O1   C4 #5      H3    59   63    5    0     115.748      1.672     -0.004     -0.009      0.588
 H3   C4 #5      O1     5   63   59    0     115.748      1.672      0.001      0.000      0.067
 C3   C4 #5      H3    64   63    5    0     133.974      2.253     -0.003     -0.007      0.370
 H3   C4 #5      C3     5   63   64    0     133.974      2.253      0.001      0.000      0.055
 C2   C5 #6      O2    64    3    7    2     121.570     -2.563      0.024     -0.046      0.300
 O2   C5 #6      C2     7    3   64    2     121.570     -2.563      0.007     -0.013      0.300
 C2   C5 #6      C6    64    3   37    3     120.183      5.482      0.024      0.099      0.300
 C6   C5 #6      C2    37    3   64    3     120.183      5.482      0.028      0.115      0.300
 O2   C5 #6      C6     7    3   37    2     118.244     -1.724      0.007     -0.020      0.707
 C6   C5 #6      O2    37    3    7    2     118.244     -1.724      0.028     -0.001      0.007
 C5   C6 #8      C7     3   37   37    1     118.458      3.983      0.028      0.050      0.179
 C7   C6 #8      C5    37   37    3    1     118.458      3.983      0.026      0.056      0.217
 C5   C6 #8      C11    3   37   37    1     121.805      7.330      0.028      0.091      0.179
 C11  C6 #8      C5    37   37    3    1     121.805      7.330      0.024      0.096      0.217
 C7   C6 #8      C11   37   37   37    0     119.682     -0.295      0.026      0.008     -0.411
 C11  C6 #8      C7    37   37   37    0     119.682     -0.295      0.024      0.007     -0.411
 C6   C7 #9      C8    37   37   37    0     120.320      0.343      0.026     -0.009     -0.411
 C8   C7 #9      C6    37   37   37    0     120.320      0.343      0.025     -0.009     -0.411
 C6   C7 #9      H4    37   37    5    0     120.095     -0.476      0.026     -0.008      0.250
 H4   C7 #9      C6     5   37   37    0     120.095     -0.476      0.005     -0.002      0.279
 C8   C7 #9      H4    37   37    5    0     119.585     -0.986      0.025     -0.016      0.250
 H4   C7 #9      C8     5   37   37    0     119.585     -0.986      0.005     -0.003      0.279
 C7   C8 #10     C9    37   37   37    0     120.105      0.128      0.025     -0.003     -0.411
 C9   C8 #10     C7    37   37   37    0     120.105      0.128      0.022     -0.003     -0.411
 C7   C8 #10     H5    37   37    5    0     117.996     -2.575      0.025     -0.041      0.250
 H5   C8 #10     C7     5   37   37    0     117.996     -2.575      0.001     -0.002      0.279
 C9   C8 #10     H5    37   37    5    0     121.899      1.328      0.022      0.018      0.250
 H5   C8 #10     C9     5   37   37    0     121.899      1.328      0.001      0.001      0.279
 C8   C9 #11     C10   37   37   37    0     119.370     -0.607      0.022      0.014     -0.411
 C10  C9 #11     C8    37   37   37    0     119.370     -0.607      0.024      0.015     -0.411
 C8   C9 #11     O3    37   37    6    0     126.043      9.548      0.022      0.176      0.339
 O3   C9 #11     C8     6   37   37    0     126.043      9.548     -0.009     -0.177      0.830
 C10  C9 #11     O3    37   37    6    0     114.585     -1.910      0.024     -0.040      0.339
 O3   C9 #11     C10    6   37   37    0     114.585     -1.910     -0.009      0.035      0.830
 C9   C10 #12    C11   37   37   37    0     120.817      0.840      0.024     -0.021     -0.411
 C11  C10 #12    C9    37   37   37    0     120.817      0.840      0.023     -0.020     -0.411
 C9   C10 #12    H6    37   37    5    0     119.490     -1.081      0.024     -0.017      0.250
 H6   C10 #12    C9     5   37   37    0     119.490     -1.081      0.004     -0.003      0.279
 C11  C10 #12    H6    37   37    5    0     119.690     -0.881      0.023     -0.013      0.250
 H6   C10 #12    C11    5   37   37    0     119.690     -0.881      0.004     -0.003      0.279
 C6   C11 #13    C10   37   37   37    0     119.678     -0.299      0.024      0.007     -0.411
 C10  C11 #13    C6    37   37   37    0     119.678     -0.299      0.023      0.007     -0.411
 C6   C11 #13    H7    37   37    5    0     121.278      0.707      0.024      0.011      0.250
 H7   C11 #13    C6     5   37   37    0     121.278      0.707      0.003      0.001      0.279
 C10  C11 #13    H7    37   37    5    0     119.033     -1.538      0.023     -0.023      0.250
 H7   C11 #13    C10    5   37   37    0     119.033     -1.538      0.003     -0.003      0.279
 C9   O3 #14     C12   37    6    1    0     116.945     14.099     -0.009     -0.118      0.375
 C12  O3 #14     C9     1    6   37    0     116.945     14.099      0.004      0.025      0.163
 O3   C12 #15    H8     6    1    5    0     111.111      2.534      0.004      0.012      0.436
 H8   C12 #15    O3     5    1    6    0     111.111      2.534      0.002      0.000      0.013
 O3   C12 #15    H9     6    1    5    0     111.127      2.550      0.004      0.012      0.436
 H9   C12 #15    O3     5    1    6    0     111.127      2.550      0.002      0.000      0.013
 O3   C12 #15    H10    6    1    5    0     107.783     -0.794      0.004     -0.004      0.436
 H10  C12 #15    O3     5    1    6    0     107.783     -0.794      0.001      0.000      0.013
 H8   C12 #15    H9     5    1    5    0     111.209      2.373      0.002      0.001      0.115
 H9   C12 #15    H8     5    1    5    0     111.209      2.373      0.002      0.001      0.115
 H8   C12 #15    H10    5    1    5    0     107.712     -1.124      0.002     -0.001      0.115
 H10  C12 #15    H8     5    1    5    0     107.712     -1.124      0.001      0.000      0.115
 H9   C12 #15    H10    5    1    5    0     107.714     -1.122      0.002     -0.001      0.115
 H10  C12 #15    H9     5    1    5    0     107.714     -1.122      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2490


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   H1 #16        59 63 64  5         0.405       0.000      0.033
 O1   C1   H1   C2 #3         59 63  5 64        -0.416       0.000      0.033
 C2   C1   H1   O1 #1         64 63  5 59         0.526       0.000      0.033
 C1   C2   C3   C5 #6         63 64 64  3         1.849       0.003      0.040
 C1   C2   C5   C3 #4         63 64  3 64        -2.273       0.005      0.040
 C3   C2   C5   C1 #2         64 64  3 63         2.232       0.004      0.040
 C2   C3   C4   H2 #17        64 64 63  5         0.000       0.000      0.006
 C2   C3   H2   C4 #5         64 64  5 63         0.000       0.000      0.006
 C4   C3   H2   C2 #3         63 64  5 64         0.000       0.000      0.006
 O1   C4   C3   H3 #18        59 63 64  5        -0.365       0.000      0.033
 O1   C4   H3   C3 #4         59 63  5 64         0.380       0.000      0.033
 C3   C4   H3   O1 #1         64 63  5 59        -0.476       0.000      0.033
 C2   C5   O2   C6 #8         64  3  7 37         0.607       0.001      0.130
 C2   C5   C6   O2 #7         64  3 37  7        -0.598       0.001      0.130
 O2   C5   C6   C2 #3          7  3 37 64         0.587       0.001      0.130
 C5   C6   C7   C11 #13        3 37 37 37        -2.275       0.003      0.027
 C5   C6   C11  C7 #9          3 37 37 37         2.353       0.003      0.027
 C7   C6   C11  C5 #6         37 37 37  3        -2.302       0.003      0.027
 C6   C7   C8   H4 #19        37 37 37  5         0.073       0.000      0.015
 C6   C7   H4   C8 #10        37 37  5 37        -0.073       0.000      0.015
 C8   C7   H4   C6 #8         37 37  5 37         0.073       0.000      0.015
 C7   C8   C9   H5 #20        37 37 37  5         0.307       0.000      0.015
 C7   C8   H5   C9 #11        37 37  5 37        -0.300       0.000      0.015
 C9   C8   H5   C7 #9         37 37  5 37         0.312       0.000      0.015
 C8   C9   C10  O3 #14        37 37 37  6         0.313       0.000      0.048
 C8   C9   O3   C10 #12       37 37  6 37        -0.338       0.000      0.048
 C10  C9   O3   C8 #10        37 37  6 37         0.300       0.000      0.048
 C9   C10  C11  H6 #21        37 37 37  5         0.555       0.000      0.015
 C9   C10  H6   C11 #13       37 37  5 37        -0.547       0.000      0.015
 C11  C10  H6   C9 #11        37 37  5 37         0.549       0.000      0.015
 C6   C11  C10  H7 #22        37 37 37  5        -1.039       0.000      0.015
 C6   C11  H7   C10 #12       37 37  5 37         1.056       0.000      0.015
 C10  C11  H7   C6 #8         37 37  5 37        -1.032       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0270


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      C3       59  63  64  64     0      -1.454     0.005   0.000   7.000   0.000
 O1   C1 #2      C2 #3      C5       59  63  64   3     0    -179.101     0.002   0.000   7.000   0.000
 O1   C4 #5      C3 #4      C2       59  63  64  64     0      -0.760     0.001   0.000   7.000   0.000
 O1   C4 #5      C3 #4      H2       59  63  64   5     0     179.297     0.001   0.000   7.000   0.000
 C1   O1 #1      C4 #5      C3       63  59  63  64     0      -0.129     0.000   0.000   7.000   0.000
 C1   O1 #1      C4 #5      H3       63  59  63   5     0     179.466     0.001   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4       63  64  64  63     0       1.318     0.004   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H2       63  64  64   5     0    -178.740     0.003   0.000   7.000   0.000
 C1   C2 #3      C5 #6      O2       63  64   3   7     1     161.677     0.247   0.000   2.500   0.000
 C1   C2 #3      C5 #6      C6       63  64   3  37     1     -17.621     0.229   0.000   2.500   0.000
 C2   C1 #2      O1 #1      C4       64  63  59  63     0       1.020     0.002   0.000   7.000   0.000
 C2   C3 #4      C4 #5      H3       64  64  63   5     0     179.748     0.000   0.000   7.000   0.000
 C2   C5 #6      C6 #8      C7       64   3  37  37     1     137.633     1.135   0.000   2.500   0.000
 C2   C5 #6      C6 #8      C11      64   3  37  37     1     -45.044     1.252   0.000   2.500   0.000
 C3   C2 #3      C1 #2      H1       64  64  63   5     0     177.982     0.009   0.000   7.000   0.000
 C3   C2 #3      C5 #6      O2       64  64   3   7     1     -15.483     0.178   0.000   2.500   0.000
 C3   C2 #3      C5 #6      C6       64  64   3  37     1     165.219     0.163   0.000   2.500   0.000
 C4   O1 #1      C1 #2      H1       63  59  63   5     0    -178.534     0.005   0.000   7.000   0.000
 C4   C3 #4      C2 #3      C5       63  64  64   3     0     179.008     0.002   0.000   7.000   0.000
 C5   C2 #3      C1 #2      H1        3  64  63   5     0       0.335     0.000   0.000   7.000   0.000
 C5   C2 #3      C3 #4      H2        3  64  64   5     0      -1.050     0.002   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8        3  37  37  37     0     179.239     0.001   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H4        3  37  37   5     0      -0.676     0.001   0.000   7.000   0.000
 C5   C6 #8      C11 #13    C10       3  37  37  37     0    -179.184     0.001   0.000   7.000   0.000
 C5   C6 #8      C11 #13    H7        3  37  37   5     0      -0.399     0.000   0.000   7.000   0.000
 O2   C5 #6      C6 #8      C7        7   3  37  37     1     -41.688     0.998   0.000   2.256   0.000
 O2   C5 #6      C6 #8      C11       7   3  37  37     1     135.635     1.103   0.000   2.256   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0      -0.691     0.001   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H5       37  37  37   5     0     179.656     0.000   0.000   7.000   0.000
 C6   C11 #13    C10 #12    C9       37  37  37  37     0       0.779     0.001   0.000   7.000   0.000
 C6   C11 #13    C10 #12    H6       37  37  37   5     0    -179.860     0.000   0.000   7.000   0.000
 C7   C6 #8      C11 #13    C10      37  37  37  37     0      -1.892     0.008   0.000   7.000   0.000
 C7   C6 #8      C11 #13    H7       37  37  37   5     0     176.892     0.021   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.432     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     O3       37  37  37   6     0     179.955     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      C11      37  37  37  37     0       1.858     0.007   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0       0.388     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H6       37  37  37   5     0    -178.974     0.002   0.000   7.000   0.000
 C8   C9 #11     O3 #14     C12      37  37   6   1     0       0.573     0.000   0.000   4.382   0.000
 C9   C8 #10     C7 #9      H4       37  37  37   5     0     179.225     0.001   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H7       37  37  37   5     0    -178.033     0.008   0.000   7.000   0.000
 C9   O3 #14     C12 #15    H8       37   6   1   5     0     -62.448     0.000   0.000   0.000   0.106
 C9   O3 #14     C12 #15    H9       37   6   1   5     0      61.950     0.000   0.000   0.000   0.106
 C9   O3 #14     C12 #15    H10      37   6   1   5     0     179.757     0.000   0.000   0.000   0.106
 C10  C9 #11     C8 #10     H5       37  37  37   5     0     179.207     0.001   0.000   7.000   0.000
 C10  C9 #11     O3 #14     C12      37  37   6   1     0    -179.056     0.001   0.000   4.382   0.000
 C11  C6 #8      C7 #9      H4       37  37  37   5     0    -178.057     0.008   0.000   7.000   0.000
 C11  C10 #12    C9 #11     O3       37  37  37   6     0    -179.956     0.000   0.000   7.000   0.000
 O3   C9 #11     C8 #10     H5        6  37  37   5     0      -0.406     0.000   0.000   7.000   0.000
 O3   C9 #11     C10 #12    H6        6  37  37   5     0       0.681     0.001   0.000   7.000   0.000
 H2   C3 #4      C4 #5      H3        5  64  63   5     0      -0.195     0.000   0.000   7.000   0.000
 H4   C7 #9      C8 #10     H5        5  37  37   5     0      -0.428     0.000   0.000   7.000   0.000
 H6   C10 #12    C11 #13    H7        5  37  37   5     0       1.328     0.004   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.4136


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.264    23.922    47.832   -23.910    14.034     5.307

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      O1 #1       3.671   -0.064    0.094   -0.158  -10.678  3.776  0.066 
 C5 #6      C4 #5       3.663   -0.009    0.268   -0.277   -0.382  4.095  0.067 
 O2 #7      C1 #2       3.626   -0.041    0.160   -0.201    0.386  3.916  0.061 
 O2 #7      C3 #4       2.970    0.817    1.547   -0.730    7.052  3.916  0.061 
 O2 #7      C4 #5       4.265   -0.049    0.020   -0.069    0.439  3.916  0.061 
 C6 #8      O1 #1       4.405   -0.043    0.013   -0.056   -1.799  3.916  0.061 
 C6 #8      C1 #2       3.083    1.359    2.350   -0.991   -0.069  4.193  0.068 
 C6 #8      C3 #4       3.890   -0.047    0.174   -0.221   -0.817  4.193  0.068 
 C6 #8      C4 #5       4.763   -0.046    0.013   -0.059   -0.059  4.193  0.068 
 C7 #9      C1 #2       4.223   -0.068    0.062   -0.129    0.117  4.193  0.068 
 C7 #9      C2 #3       3.701    0.013    0.319   -0.306    0.857  4.193  0.068 
 C7 #9      O2 #7       2.858    1.337    2.271   -0.934    7.323  3.916  0.061 
 C8 #10     C5 #6       3.773   -0.041    0.187   -0.228   -5.568  4.095  0.067 
 C8 #10     O2 #7       4.217   -0.052    0.023   -0.075    6.653  3.916  0.061 
 C9 #11     C5 #6       4.290   -0.062    0.037   -0.099    3.597  4.095  0.067 
 C9 #11     C6 #8       2.806    3.807    5.612   -1.805    0.620  4.193  0.068 
 C10 #12    C1 #2       4.402   -0.062    0.036   -0.099    0.112  4.193  0.068 
 C10 #12    C2 #3       4.450   -0.060    0.031   -0.092    0.952  4.193  0.068 
 C10 #12    C5 #6       3.792   -0.045    0.176   -0.221   -5.540  4.095  0.067 
 C10 #12    C7 #9       2.783    4.119    6.019   -1.900    1.978  4.193  0.068 
 C11 #13    O1 #1       4.472   -0.040    0.011   -0.051    3.084  3.916  0.061 
 C11 #13    C1 #2       3.220    0.764    1.514   -0.751    0.152  4.193  0.068 
 C11 #13    C2 #3       3.099    1.276    2.236   -0.960    1.020  4.193  0.068 
 C11 #13    C3 #4       4.414   -0.062    0.035   -0.097    1.674  4.193  0.068 
 C11 #13    O2 #7       3.504   -0.008    0.243   -0.251    5.992  3.916  0.061 
 C11 #13    C8 #10      2.799    3.904    5.739   -1.835    1.967  4.193  0.068 
 O3 #14     C6 #8       4.168   -0.056    0.030   -0.086   -2.460  3.936  0.063 
 O3 #14     C7 #9       3.713   -0.053    0.131   -0.183    3.599  3.936  0.063 
 O3 #14     C11 #13     3.629   -0.039    0.174   -0.213    3.681  3.936  0.063 
 C12 #15    C7 #9       4.234   -0.063    0.041   -0.103   -3.255  4.075  0.067 
 C12 #15    C8 #10      2.836    2.501    3.882   -1.380   -3.624  4.075  0.067 
 C12 #15    C10 #12     3.630   -0.002    0.280   -0.283   -2.843  4.075  0.067 
 H1 #16     C3 #4       3.303    0.015    0.136   -0.121   -1.671  3.793  0.025 
 H1 #16     C4 #5       3.173    0.059    0.216   -0.157   -0.116  3.793  0.025 
 H1 #16     C5 #6       3.057    0.057    0.226   -0.169    6.852  3.633  0.027 
 H1 #16     C6 #8       3.082    0.110    0.300   -0.189    1.371  3.793  0.025 
 H1 #16     C10 #12     3.897   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H1 #16     C11 #13     2.972    0.205    0.444   -0.239   -2.472  3.793  0.025 
 H2 #17     O1 #1       3.282   -0.036    0.036   -0.072   -3.139  3.280  0.036 
 H2 #17     C1 #2       3.280    0.021    0.147   -0.127   -0.112  3.793  0.025 
 H2 #17     C5 #6       2.963    0.115    0.322   -0.206    7.066  3.633  0.027 
 H2 #17     O2 #7       2.911    0.002    0.159   -0.157   -9.587  3.280  0.036 
 H3 #18     C1 #2       3.178    0.057    0.212   -0.155   -0.116  3.793  0.025 
 H3 #18     C2 #3       3.322    0.010    0.127   -0.117   -0.953  3.793  0.025 
 H3 #18     H2 #17      2.768   -0.016    0.052   -0.068    1.989  2.970  0.022 
 H4 #19     C2 #3       3.950   -0.023    0.015   -0.038   -1.071  3.793  0.025 
 H4 #19     C5 #6       2.678    0.534    0.929   -0.395    7.803  3.633  0.027 
 H4 #19     O2 #7       2.655    0.175    0.460   -0.286  -10.497  3.280  0.036 
 H4 #19     C9 #11      3.405   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H4 #19     C10 #12     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H4 #19     C11 #13     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H5 #20     C6 #8       3.396   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H5 #20     C10 #12     3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H5 #20     C11 #13     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H5 #20     O3 #14      2.780    0.086    0.312   -0.226   -4.786  3.325  0.035 
 H5 #20     C12 #15     2.575    0.777    1.265   -0.488    5.312  3.599  0.028 
 H5 #20     H4 #19      2.446    0.074    0.226   -0.152    2.245  2.970  0.022 
 H6 #21     C6 #8       3.402   -0.005    0.095   -0.100    0.933  3.793  0.025 
 H6 #21     C7 #9       3.871   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H6 #21     C8 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #21     O3 #14      2.520    0.477    0.901   -0.425   -5.269  3.325  0.035 
 H7 #22     C1 #2       2.904    0.288    0.565   -0.277   -0.169  3.793  0.025 
 H7 #22     C2 #3       2.910    0.280    0.554   -0.274   -1.447  3.793  0.025 
 H7 #22     C3 #4       4.042   -0.022    0.011   -0.032   -1.826  3.793  0.025 
 H7 #22     C5 #6       2.765    0.351    0.673   -0.322    7.562  3.633  0.027 
 H7 #22     C7 #9       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H7 #22     C8 #10      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H7 #22     C9 #11      3.406   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H7 #22     H1 #16      2.785   -0.017    0.049   -0.066    2.636  2.970  0.022 
 H7 #22     H6 #21      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H8 #23     C8 #10      2.830    0.410    0.738   -0.327    0.000  3.793  0.025 
 H8 #23     C9 #11      2.704    0.709    1.147   -0.438    0.000  3.793  0.025 
 H8 #23     C10 #12     4.003   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H8 #23     H5 #20      2.377    0.128    0.311   -0.183    0.000  2.970  0.022 
 H9 #24     C8 #10      2.830    0.409    0.736   -0.327    0.000  3.793  0.025 
 H9 #24     C9 #11      2.701    0.719    1.160   -0.441    0.000  3.793  0.025 
 H9 #24     C10 #12     3.992   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H9 #24     H5 #20      2.380    0.125    0.307   -0.182    0.000  2.970  0.022 
 H10 #25    C8 #10      3.913   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H10 #25    C9 #11      3.280    0.021    0.147   -0.127    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUPJUV

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           5           6
  EXOCYCLIC MULT BOND          10           9
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        82    O1 #2        32    N2 #3        65    N3 #4        39
 C1 #5        63    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       64    C7 #11        3    O2 #12        7
 O3 #13        6    C8 #14        1    C9 #15        1    C10 #16       1
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    C10C #26      1    H8C #27       5    H5C #28       5
 H6C #29       5    H7C #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5BX   O1 #2       OXN    N2 #3       N5A    N3 #4       NPYL
 C1 #5       C5A    C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      C5B    C7 #11      C=ON   O2 #12      O=CN
 O3 #13      OC=O   C8 #14      CR     C9 #15      CR     C10 #16     CR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     C10C #26    CR     H8C #27     HC     H5C #28     HC  
 H6C #29     HC     H7C #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      1.091    O1 #2     -0.633    N2 #3     -0.794    N3 #4      0.561
 C1 #5     -0.152    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.082    C7 #11     0.729    O2 #12    -0.570
 O3 #13    -0.430    C8 #14     0.280    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    C10C #26   0.000    H8C #27    0.000    H5C #28    0.000
 H6C #29    0.000    H7C #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    O1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    O2 #12     0.000
 O3 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    C10C #26   0.000    H8C #27    0.000    H5C #28    0.000
 H6C #29    0.000    H7C #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     81.27769
 
 Bond Stretching          3.16083
 Angle Bending           12.44363
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.15764
 Bond Torsion
     Rotatable Bonds      0.88414
     Ring Bonds           0.00000
     Total Torsion        0.88414
 Nonbonded
     vdW Repulsion       56.23620
     vdW Attraction     -30.95259
     Net vdW             25.28361
 Electrostatic           39.34784
 
     RMS gradient =  2.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      O1 #2         82   32     0      1.259    1.252    0.007     0.031     8.594
 N1 #1      N2 #3         82   65     0      1.306    1.297    0.009     0.036     5.622
 N1 #1      C6 #10        82   64     0      1.352    1.346    0.006     0.019     6.794
 N2 #3      N3 #4         65   39     0      1.359    1.339    0.020     0.145     5.513
 N3 #4      C1 #5         39   63     0      1.377    1.364    0.013     0.078     6.301
 N3 #4      C7 #11        39    3     1      1.414    1.375    0.039     0.615     5.978
 C1 #5      C2 #6         63   37     0      1.401    1.372    0.029     0.349     6.095
 C1 #5      C6 #10        63   64     0      1.381    1.377    0.004     0.007     7.118
 C2 #6      C3 #7         37   37     0      1.402    1.374    0.028     0.298     5.573
 C2 #6      H1 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #7      C4 #8         37   37     0      1.399    1.374    0.025     0.238     5.573
 C3 #7      H2 #18        37    5     0      1.089    1.084    0.005     0.010     5.306
 C4 #8      C5 #9         37   37     0      1.399    1.374    0.025     0.233     5.573
 C4 #8      H3 #19        37    5     0      1.089    1.084    0.005     0.008     5.306
 C5 #9      C6 #10        37   64     0      1.399    1.379    0.020     0.173     6.161
 C5 #9      H4 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #11     O2 #12         3    7     0      1.222    1.222    0.000     0.000    12.950
 C7 #11     O3 #13         3    6     0      1.356    1.355    0.001     0.001     5.801
 O3 #13     C8 #14         6    1     0      1.449    1.418    0.031     0.321     5.047
 C8 #14     C9 #15         1    1     0      1.536    1.508    0.028     0.224     4.258
 C8 #14     C10 #16        1    1     0      1.532    1.508    0.024     0.174     4.258
 C8 #14     C10C #26       1    1     0      1.532    1.508    0.024     0.174     4.258
 C9 #15     H8 #24         1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #15     H9 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #15     H8C #27        1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #16    H5 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #16    H6 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #16    H7 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10C #26   H5C #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10C #26   H6C #29        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10C #26   H7C #30        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.1608


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      N2    32   82   65    0     122.041    129.293     -7.252      1.500      1.238
 O1   N1 #1      C6    32   82   64    0     125.603    131.706     -6.103      0.915      1.075
 N2   N1 #1      C6    65   82   64    0     112.356    112.955     -0.599      0.010      1.281
 N1   N2 #3      N3    82   65   39    0     105.472    101.208      4.264      0.673      1.740
 N2   N3 #4      C1    65   39   63    0     110.681    112.087     -1.406      0.056      1.284
 N2   N3 #4      C7    65   39    3    1     121.499    118.909      2.590      0.163      1.126
 C1   N3 #4      C7    63   39    3    1     127.820    127.045      0.775      0.012      0.900
 N3   C1 #5      C2    39   63   37    0     134.172    132.046      2.126      0.099      1.011
 N3   C1 #5      C6    39   63   64    0     104.729    107.255     -2.526      0.116      0.813
 C2   C1 #5      C6    37   63   64    0     121.099    122.881     -1.782      0.048      0.679
 C1   C2 #6      C3    63   37   37    0     117.059    111.243      5.816      0.340      0.478
 C1   C2 #6      H1    63   37    5    0     122.242    121.238      1.004      0.015      0.702
 C3   C2 #6      H1    37   37    5    0     120.699    120.571      0.128      0.000      0.563
 C2   C3 #7      C4    37   37   37    0     121.563    119.977      1.586      0.036      0.669
 C2   C3 #7      H2    37   37    5    0     119.154    120.571     -1.417      0.025      0.563
 C4   C3 #7      H2    37   37    5    0     119.283    120.571     -1.288      0.021      0.563
 C3   C4 #8      C5    37   37   37    0     121.015    119.977      1.038      0.016      0.669
 C3   C4 #8      H3    37   37    5    0     119.513    120.571     -1.058      0.014      0.563
 C5   C4 #8      H3    37   37    5    0     119.472    120.571     -1.099      0.015      0.563
 C4   C5 #9      C6    37   37   64    0     116.889    112.567      4.322      0.168      0.423
 C4   C5 #9      H4    37   37    5    0     121.309    120.571      0.738      0.007      0.563
 C6   C5 #9      H4    64   37    5    0     121.802    121.446      0.356      0.001      0.523
 N1   C6 #10     C1    82   64   63    0     106.762    101.902      4.860      0.698      1.395
 N1   C6 #10     C5    82   64   37    0     130.864    123.684      7.180      1.015      0.946
 C1   C6 #10     C5    63   64   37    0     122.374    117.966      4.408      0.374      0.906
 N3   C7 #11     O2    39    3    7    1     121.191    116.727      4.464      0.572      1.352
 N3   C7 #11     O3    39    3    6    1     110.451    104.655      5.796      1.138      1.611
 O2   C7 #11     O3     7    3    6    0     128.358    124.425      3.933      0.381      1.155
 C7   O3 #13     C8     3    6    1    0     120.661    108.055     12.606      2.933      0.923
 O3   C8 #14     C9     6    1    1    0     104.848    108.133     -3.285      0.240      0.992
 O3   C8 #14     C10    6    1    1    0     111.182    108.133      3.049      0.198      0.992
 O3   C8 #14     C10C   6    1    1    0     111.182    108.133      3.049      0.198      0.992
 C9   C8 #14     C10    1    1    1    0     108.734    109.608     -0.874      0.014      0.851
 C9   C8 #14     C10C   1    1    1    0     108.734    109.608     -0.874      0.014      0.851
 C10  C8 #14     C10C   1    1    1    0     111.866    109.608      2.258      0.094      0.851
 C8   C9 #15     H8     1    1    5    0     110.818    110.549      0.269      0.001      0.636
 C8   C9 #15     H9     1    1    5    0     111.824    110.549      1.275      0.022      0.636
 C8   C9 #15     H8C    1    1    5    0     110.818    110.549      0.269      0.001      0.636
 H8   C9 #15     H9     5    1    5    0     108.415    108.836     -0.421      0.002      0.516
 H8   C9 #15     H8C    5    1    5    0     106.353    108.836     -2.483      0.071      0.516
 H9   C9 #15     H8C    5    1    5    0     108.415    108.836     -0.421      0.002      0.516
 C8   C10 #16    H5     1    1    5    0     111.344    110.549      0.795      0.009      0.636
 C8   C10 #16    H6     1    1    5    0     110.779    110.549      0.230      0.001      0.636
 C8   C10 #16    H7     1    1    5    0     111.888    110.549      1.339      0.025      0.636
 H5   C10 #16    H6     5    1    5    0     108.549    108.836     -0.287      0.001      0.516
 H5   C10 #16    H7     5    1    5    0     107.439    108.836     -1.397      0.022      0.516
 H6   C10 #16    H7     5    1    5    0     106.640    108.836     -2.196      0.055      0.516
 C8   C10C #26   H5C    1    1    5    0     111.344    110.549      0.795      0.009      0.636
 C8   C10C #26   H6C    1    1    5    0     110.779    110.549      0.230      0.001      0.636
 C8   C10C #26   H7C    1    1    5    0     111.888    110.549      1.339      0.025      0.636
 H5C  C10C #26   H6C    5    1    5    0     108.549    108.836     -0.287      0.001      0.516
 H5C  C10C #26   H7C    5    1    5    0     107.439    108.836     -1.397      0.022      0.516
 H6C  C10C #26   H7C    5    1    5    0     106.639    108.836     -2.197      0.055      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.4436


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      N2    32   82   65    0     122.041     -7.252      0.007     -0.039      0.300
 N2   N1 #1      O1    65   82   32    0     122.041     -7.252      0.009     -0.052      0.300
 O1   N1 #1      C6    32   82   64    0     125.603     -6.103      0.007     -0.033      0.300
 C6   N1 #1      O1    64   82   32    0     125.603     -6.103      0.006     -0.029      0.300
 N2   N1 #1      C6    65   82   64    0     112.356     -0.599      0.009     -0.004      0.300
 C6   N1 #1      N2    64   82   65    0     112.356     -0.599      0.006     -0.003      0.300
 N1   N2 #3      N3    82   65   39    0     105.472      4.264      0.009      0.030      0.300
 N3   N2 #3      N1    39   65   82    0     105.472      4.264      0.020      0.063      0.300
 N2   N3 #4      C1    65   39   63    0     110.681     -1.406      0.020     -0.035      0.506
 C1   N3 #4      N2    63   39   65    0     110.681     -1.406      0.013     -0.035      0.741
 N2   N3 #4      C7    65   39    3    1     121.499      2.590      0.020      0.038      0.300
 C7   N3 #4      N2     3   39   65    1     121.499      2.590      0.039      0.077      0.300
 C1   N3 #4      C7    63   39    3    1     127.820      0.775      0.013      0.008      0.300
 C7   N3 #4      C1     3   39   63    1     127.820      0.775      0.039      0.023      0.300
 N3   C1 #5      C2    39   63   37    0     134.172      2.126      0.013      0.037      0.523
 C2   C1 #5      N3    37   63   39    0     134.172      2.126      0.029      0.028      0.178
 N3   C1 #5      C6    39   63   64    0     104.729     -2.526      0.013     -0.036      0.422
 C6   C1 #5      N3    64   63   39    0     104.729     -2.526      0.004     -0.010      0.409
 C2   C1 #5      C6    37   63   64    0     121.099     -1.782      0.029      0.006     -0.045
 C6   C1 #5      C2    64   63   37    0     121.099     -1.782      0.004     -0.008      0.497
 C1   C2 #6      C3    63   37   37    0     117.059      5.816      0.029     -0.091     -0.215
 C3   C2 #6      C1    37   37   63    0     117.059      5.816      0.028     -0.071     -0.173
 C1   C2 #6      H1    63   37    5    0     122.242      1.004      0.029      0.032      0.434
 H1   C2 #6      C1     5   37   63    0     122.242      1.004      0.003      0.002      0.216
 C3   C2 #6      H1    37   37    5    0     120.699      0.128      0.028      0.002      0.250
 H1   C2 #6      C3     5   37   37    0     120.699      0.128      0.003      0.000      0.279
 C2   C3 #7      C4    37   37   37    0     121.563      1.586      0.028     -0.046     -0.411
 C4   C3 #7      C2    37   37   37    0     121.563      1.586      0.025     -0.041     -0.411
 C2   C3 #7      H2    37   37    5    0     119.154     -1.417      0.028     -0.025      0.250
 H2   C3 #7      C2     5   37   37    0     119.154     -1.417      0.005     -0.005      0.279
 C4   C3 #7      H2    37   37    5    0     119.283     -1.288      0.025     -0.020      0.250
 H2   C3 #7      C4     5   37   37    0     119.283     -1.288      0.005     -0.005      0.279
 C3   C4 #8      C5    37   37   37    0     121.015      1.038      0.025     -0.027     -0.411
 C5   C4 #8      C3    37   37   37    0     121.015      1.038      0.025     -0.026     -0.411
 C3   C4 #8      H3    37   37    5    0     119.513     -1.058      0.025     -0.017      0.250
 H3   C4 #8      C3     5   37   37    0     119.513     -1.058      0.005     -0.003      0.279
 C5   C4 #8      H3    37   37    5    0     119.472     -1.099      0.025     -0.017      0.250
 H3   C4 #8      C5     5   37   37    0     119.472     -1.099      0.005     -0.004      0.279
 C4   C5 #9      C6    37   37   64    0     116.889      4.322      0.025     -0.061     -0.229
 C6   C5 #9      C4    64   37   37    0     116.889      4.322      0.020     -0.050     -0.229
 C4   C5 #9      H4    37   37    5    0     121.309      0.738      0.025      0.011      0.250
 H4   C5 #9      C4     5   37   37    0     121.309      0.738      0.003      0.001      0.279
 C6   C5 #9      H4    64   37    5    0     121.802      0.356      0.020      0.007      0.364
 H4   C5 #9      C6     5   37   64    0     121.802      0.356      0.003      0.000      0.167
 N1   C6 #10     C1    82   64   63    0     106.762      4.860      0.006      0.023      0.300
 C1   C6 #10     N1    63   64   82    0     106.762      4.860      0.004      0.013      0.300
 N1   C6 #10     C5    82   64   37    0     130.864      7.180      0.006      0.034      0.300
 C5   C6 #10     N1    37   64   82    0     130.864      7.180      0.020      0.109      0.300
 C1   C6 #10     C5    63   64   37    0     122.374      4.408      0.004      0.012      0.299
 C5   C6 #10     C1    37   64   63    0     122.374      4.408      0.020      0.013      0.059
 N3   C7 #11     O2    39    3    7    2     121.191      4.464      0.039      0.132      0.300
 O2   C7 #11     N3     7    3   39    2     121.191      4.464      0.000     -0.001      0.300
 N3   C7 #11     O3    39    3    6    2     110.451      5.796      0.039      0.172      0.300
 O3   C7 #11     N3     6    3   39    2     110.451      5.796      0.001      0.005      0.300
 O2   C7 #11     O3     7    3    6    0     128.358      3.933      0.000     -0.002      0.578
 O3   C7 #11     O2     6    3    7    0     128.358      3.933      0.001      0.006      0.494
 C7   O3 #13     C8     3    6    1    0     120.661     12.606      0.001      0.009      0.252
 C8   O3 #13     C7     1    6    3    0     120.661     12.606      0.031     -0.149     -0.153
 O3   C8 #14     C9     6    1    1    0     104.848     -3.285      0.031     -0.106      0.417
 C9   C8 #14     O3     1    1    6    0     104.848     -3.285      0.028     -0.040      0.173
 O3   C8 #14     C10    6    1    1    0     111.182      3.049      0.031      0.098      0.417
 C10  C8 #14     O3     1    1    6    0     111.182      3.049      0.024      0.032      0.173
 O3   C8 #14     C10C   6    1    1    0     111.182      3.049      0.031      0.098      0.417
 C10C C8 #14     O3     1    1    6    0     111.182      3.049      0.024      0.032      0.173
 C9   C8 #14     C10    1    1    1    0     108.734     -0.874      0.028     -0.013      0.206
 C10  C8 #14     C9     1    1    1    0     108.734     -0.874      0.024     -0.011      0.206
 C9   C8 #14     C10C   1    1    1    0     108.734     -0.874      0.028     -0.013      0.206
 C10C C8 #14     C9     1    1    1    0     108.734     -0.874      0.024     -0.011      0.206
 C10  C8 #14     C10C   1    1    1    0     111.866      2.258      0.024      0.029      0.206
 C10C C8 #14     C10    1    1    1    0     111.866      2.258      0.024      0.029      0.206
 C8   C9 #15     H8     1    1    5    0     110.818      0.269      0.028      0.004      0.227
 H8   C9 #15     C8     5    1    1    0     110.818      0.269      0.003      0.000      0.070
 C8   C9 #15     H9     1    1    5    0     111.824      1.275      0.028      0.020      0.227
 H9   C9 #15     C8     5    1    1    0     111.824      1.275      0.002      0.000      0.070
 C8   C9 #15     H8C    1    1    5    0     110.818      0.269      0.028      0.004      0.227
 H8C  C9 #15     C8     5    1    1    0     110.818      0.269      0.003      0.000      0.070
 H8   C9 #15     H9     5    1    5    0     108.415     -0.421      0.003      0.000      0.115
 H9   C9 #15     H8     5    1    5    0     108.415     -0.421      0.002      0.000      0.115
 H8   C9 #15     H8C    5    1    5    0     106.353     -2.483      0.003     -0.002      0.115
 H8C  C9 #15     H8     5    1    5    0     106.353     -2.483      0.003     -0.002      0.115
 H9   C9 #15     H8C    5    1    5    0     108.415     -0.421      0.002      0.000      0.115
 H8C  C9 #15     H9     5    1    5    0     108.415     -0.421      0.003      0.000      0.115
 C8   C10 #16    H5     1    1    5    0     111.344      0.795      0.024      0.011      0.227
 H5   C10 #16    C8     5    1    1    0     111.344      0.795      0.002      0.000      0.070
 C8   C10 #16    H6     1    1    5    0     110.779      0.230      0.024      0.003      0.227
 H6   C10 #16    C8     5    1    1    0     110.779      0.230      0.003      0.000      0.070
 C8   C10 #16    H7     1    1    5    0     111.888      1.339      0.024      0.019      0.227
 H7   C10 #16    C8     5    1    1    0     111.888      1.339      0.001      0.000      0.070
 H5   C10 #16    H6     5    1    5    0     108.549     -0.287      0.002      0.000      0.115
 H6   C10 #16    H5     5    1    5    0     108.549     -0.287      0.003      0.000      0.115
 H5   C10 #16    H7     5    1    5    0     107.439     -1.397      0.002     -0.001      0.115
 H7   C10 #16    H5     5    1    5    0     107.439     -1.397      0.001     -0.001      0.115
 H6   C10 #16    H7     5    1    5    0     106.640     -2.196      0.003     -0.002      0.115
 H7   C10 #16    H6     5    1    5    0     106.640     -2.196      0.001     -0.001      0.115
 C8   C10C #26   H5C    1    1    5    0     111.344      0.795      0.024      0.011      0.227
 H5C  C10C #26   C8     5    1    1    0     111.344      0.795      0.002      0.000      0.070
 C8   C10C #26   H6C    1    1    5    0     110.779      0.230      0.024      0.003      0.227
 H6C  C10C #26   C8     5    1    1    0     110.779      0.230      0.003      0.000      0.070
 C8   C10C #26   H7C    1    1    5    0     111.888      1.339      0.024      0.019      0.227
 H7C  C10C #26   C8     5    1    1    0     111.888      1.339      0.001      0.000      0.070
 H5C  C10C #26   H6C    5    1    5    0     108.549     -0.287      0.002      0.000      0.115
 H6C  C10C #26   H5C    5    1    5    0     108.549     -0.287      0.003      0.000      0.115
 H5C  C10C #26   H7C    5    1    5    0     107.439     -1.397      0.002     -0.001      0.115
 H7C  C10C #26   H5C    5    1    5    0     107.439     -1.397      0.001     -0.001      0.115
 H6C  C10C #26   H7C    5    1    5    0     106.639     -2.197      0.003     -0.002      0.115
 H7C  C10C #26   H6C    5    1    5    0     106.639     -2.197      0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1576


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   N2   C6 #10        32 82 65 64         0.000       0.000      0.000
 O1   N1   C6   N2 #3         32 82 64 65         0.000       0.000      0.000
 N2   N1   C6   O1 #2         65 82 64 32         0.000       0.000      0.000
 N2   N3   C1   C7 #11        65 39 63  3         0.000       0.000      0.020
 N2   N3   C7   C1 #5         65 39  3 63         0.000       0.000      0.020
 C1   N3   C7   N2 #3         63 39  3 65         0.000       0.000      0.020
 N3   C1   C2   C6 #10        39 63 37 64         0.000       0.000      0.010
 N3   C1   C6   C2 #6         39 63 64 37         0.000       0.000      0.010
 C2   C1   C6   N3 #4         37 63 64 39         0.000       0.000      0.010
 C1   C2   C3   H1 #17        63 37 37  5         0.000       0.000      0.008
 C1   C2   H1   C3 #7         63 37  5 37         0.000       0.000      0.008
 C3   C2   H1   C1 #5         37 37  5 63         0.000       0.000      0.008
 C2   C3   C4   H2 #18        37 37 37  5         0.000       0.000      0.015
 C2   C3   H2   C4 #8         37 37  5 37         0.000       0.000      0.015
 C4   C3   H2   C2 #6         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H3 #19        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #9         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #7         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #20        37 37 64  5         0.000       0.000      0.012
 C4   C5   H4   C6 #10        37 37  5 64         0.000       0.000      0.012
 C6   C5   H4   C4 #8         64 37  5 37         0.000       0.000      0.012
 N1   C6   C1   C5 #9         82 64 63 37         0.000       0.000      0.040
 N1   C6   C5   C1 #5         82 64 37 63         0.000       0.000      0.040
 C1   C6   C5   N1 #1         63 64 37 82         0.000       0.000      0.040
 N3   C7   O2   O3 #13        39  3  7  6         0.000       0.000      0.130
 N3   C7   O3   O2 #12        39  3  6  7         0.000       0.000      0.130
 O2   C7   O3   N3 #4          7  3  6 39         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #3      N3 #4      C1       82  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 N1   N2 #3      N3 #4      C7       82  65  39   3     0     180.000     0.000   0.000   4.000   0.000
 N1   C6 #10     C1 #5      N3       82  64  63  39     0       0.000     0.000   0.000   7.000   0.000
 N1   C6 #10     C1 #5      C2       82  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 N1   C6 #10     C5 #9      C4       82  64  37  37     0     180.000     0.000   0.000   7.000   0.000
 N1   C6 #10     C5 #9      H4       82  64  37   5     0       0.000     0.000   0.000   7.000   0.000
 O1   N1 #1      N2 #3      N3       32  82  65  39     0     180.000     0.000   0.000   6.000   0.000
 O1   N1 #1      C6 #10     C1       32  82  64  63     0     180.000     0.000   0.000   6.000   0.000
 O1   N1 #1      C6 #10     C5       32  82  64  37     0       0.000     0.000   0.000   6.000   0.000
 N2   N1 #1      C6 #10     C1       65  82  64  63     0       0.000     0.000   0.000   6.000   0.000
 N2   N1 #1      C6 #10     C5       65  82  64  37     0     180.000     0.000   0.000   6.000   0.000
 N2   N3 #4      C1 #5      C2       65  39  63  37     0     180.000     0.000   0.000   4.000   0.000
 N2   N3 #4      C1 #5      C6       65  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 N2   N3 #4      C7 #11     O2       65  39   3   7     1     180.000     0.000   0.000   5.500   0.000
 N2   N3 #4      C7 #11     O3       65  39   3   6     1       0.000     0.000   0.000   5.500   0.000
 N3   N2 #3      N1 #1      C6       39  65  82  64     0       0.000     0.000   0.000   6.000   0.000
 N3   C1 #5      C2 #6      C3       39  63  37  37     0     180.000     0.000   0.000   7.000   0.000
 N3   C1 #5      C2 #6      H1       39  63  37   5     0       0.000     0.000   0.000   7.000   0.000
 N3   C1 #5      C6 #10     C5       39  63  64  37     0     180.000     0.000   0.000   7.000   0.000
 N3   C7 #11     O3 #13     C8       39   3   6   1     2     180.000     0.000   0.000   5.500   0.000
 C1   N3 #4      C7 #11     O2       63  39   3   7     1       0.000     0.000   0.000   5.500   0.000
 C1   N3 #4      C7 #11     O3       63  39   3   6     1     180.000     0.000   0.000   5.500   0.000
 C1   C2 #6      C3 #7      C4       63  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H2       63  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       63  64  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H4       63  64  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #5      N3 #4      C7       37  63  39   3     0       0.000     0.000   0.000   4.000   0.000
 C2   C1 #5      C6 #10     C5       37  63  64  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  63  64     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  64     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C3 #7      C2 #6      H1       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C1 #5      N3 #4      C7       64  63  39   3     0     180.000     0.000   0.000   4.000   0.000
 C6   C1 #5      C2 #6      H1       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H3       64  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   O3 #13     C8 #14     C9        3   6   1   1     0     180.000     0.000  -0.547   0.000   0.320
 C7   O3 #13     C8 #14     C10       3   6   1   1     0     -62.673    -0.397  -0.547   0.000   0.320
 C7   O3 #13     C8 #14     C10C      3   6   1   1     0      62.673    -0.397  -0.547   0.000   0.320
 O2   C7 #11     O3 #13     C8        7   3   6   1     0       0.000    -0.253   0.682   7.184  -0.935
 O3   C8 #14     C9 #15     H8        6   1   1   5     0     -58.914     0.291  -0.654   1.072   0.279
 O3   C8 #14     C9 #15     H9        6   1   1   5     0     180.000     0.000  -0.654   1.072   0.279
 O3   C8 #14     C9 #15     H8C       6   1   1   5     0      58.914     0.291  -0.654   1.072   0.279
 O3   C8 #14     C10 #16    H5        6   1   1   5     0    -171.125     0.036  -0.654   1.072   0.279
 O3   C8 #14     C10 #16    H6        6   1   1   5     0     -50.223     0.115  -0.654   1.072   0.279
 O3   C8 #14     C10 #16    H7        6   1   1   5     0      68.627     0.497  -0.654   1.072   0.279
 O3   C8 #14     C10C #26   H5C       6   1   1   5     0     171.125     0.036  -0.654   1.072   0.279
 O3   C8 #14     C10C #26   H6C       6   1   1   5     0      50.223     0.115  -0.654   1.072   0.279
 O3   C8 #14     C10C #26   H7C       6   1   1   5     0     -68.627     0.497  -0.654   1.072   0.279
 C9   C8 #14     C10 #16    H5        1   1   1   5     0     -56.189     0.065   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H6        1   1   1   5     0      64.714    -0.055   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H7        1   1   1   5     0    -176.437     0.000   0.639  -0.630   0.264
 C9   C8 #14     C10C #26   H5C       1   1   1   5     0      56.189     0.065   0.639  -0.630   0.264
 C9   C8 #14     C10C #26   H6C       1   1   1   5     0     -64.714    -0.055   0.639  -0.630   0.264
 C9   C8 #14     C10C #26   H7C       1   1   1   5     0     176.437     0.000   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H8        1   1   1   5     0    -177.902     0.000   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H9        1   1   1   5     0      61.012    -0.008   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H8C       1   1   1   5     0     -60.073     0.006   0.639  -0.630   0.264
 C10  C8 #14     C10C #26   H5C       1   1   1   5     0     -63.912    -0.045   0.639  -0.630   0.264
 C10  C8 #14     C10C #26   H6C       1   1   1   5     0     175.186     0.001   0.639  -0.630   0.264
 C10  C8 #14     C10C #26   H7C       1   1   1   5     0      56.336     0.063   0.639  -0.630   0.264
 H1   C2 #6      C3 #7      H2        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C3 #7      C4 #8      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C4 #8      C5 #9      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C10 #16    C8 #14     C10C      5   1   1   1     0      63.911    -0.045   0.639  -0.630   0.264
 H6   C10 #16    C8 #14     C10C      5   1   1   1     0    -175.186     0.001   0.639  -0.630   0.264
 H7   C10 #16    C8 #14     C10C      5   1   1   1     0     -56.336     0.063   0.639  -0.630   0.264
 H8   C9 #15     C8 #14     C10C      5   1   1   1     0      60.074     0.006   0.639  -0.630   0.264
 H9   C9 #15     C8 #14     C10C      5   1   1   1     0     -61.012    -0.008   0.639  -0.630   0.264
 C10C C8 #14     C9 #15     H8C       1   1   1   5     0     177.902     0.000   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     0.8841


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    65.516    25.284    56.236   -30.953    39.348     0.884

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #4      O1 #2       3.333    0.039    0.384   -0.345  -26.124  3.823  0.071 
 C1 #5      O1 #2       3.416    0.057    0.391   -0.334    6.895  3.955  0.064 
 C2 #6      N1 #1       3.528    0.031    0.354   -0.322  -11.392  4.035  0.067 
 C2 #6      N2 #3       3.634   -0.012    0.266   -0.277    8.051  4.055  0.068 
 C3 #7      N1 #1       4.082   -0.067    0.058   -0.125  -13.152  4.035  0.067 
 C3 #7      N2 #3       4.570   -0.048    0.014   -0.062    8.560  4.055  0.068 
 C3 #7      N3 #4       3.741   -0.035    0.214   -0.249   -5.525  4.095  0.069 
 C4 #8      N1 #1       3.696   -0.036    0.202   -0.238  -10.880  4.035  0.067 
 C4 #8      O1 #2       4.369   -0.049    0.018   -0.067    7.136  3.955  0.064 
 C4 #8      N2 #3       4.551   -0.049    0.015   -0.064    8.596  4.055  0.068 
 C4 #8      N3 #4       4.114   -0.069    0.065   -0.134   -6.706  4.095  0.069 
 C4 #8      C1 #5       2.772    4.281    6.231   -1.949    2.007  4.193  0.068 
 C5 #9      O1 #2       3.001    0.858    1.627   -0.769    7.751  3.955  0.064 
 C5 #9      N2 #3       3.575    0.015    0.324   -0.309    8.183  4.055  0.068 
 C5 #9      N3 #4       3.531    0.065    0.426   -0.361   -5.848  4.095  0.069 
 C5 #9      C2 #6       2.854    3.222    4.845   -1.623    1.930  4.193  0.068 
 C6 #10     C3 #7       2.753    4.576    6.615   -2.038    1.093  4.193  0.068 
 C7 #11     N1 #1       3.473    0.004    0.308   -0.303   56.231  3.915  0.069 
 C7 #11     C2 #6       3.223    0.522    1.155   -0.633   -8.321  4.095  0.067 
 C7 #11     C3 #7       4.591   -0.048    0.015   -0.063   -7.824  4.095  0.067 
 C7 #11     C6 #10      3.571    0.037    0.363   -0.326   -4.112  4.095  0.067 
 O2 #12     N2 #3       3.529   -0.062    0.135   -0.196   31.493  3.717  0.070 
 O2 #12     C1 #5       2.892    1.156    2.021   -0.866    7.316  3.916  0.061 
 O2 #12     C2 #6       3.052    0.551    1.164   -0.613    9.152  3.916  0.061 
 O2 #12     C3 #7       4.447   -0.041    0.012   -0.053    6.314  3.916  0.061 
 O2 #12     C6 #10      4.191   -0.053    0.025   -0.078    3.659  3.916  0.061 
 O3 #13     N1 #1       3.883   -0.067    0.040   -0.107  -39.614  3.712  0.072 
 O3 #13     N2 #3       2.600    2.720    4.211   -1.491   32.083  3.742  0.071 
 O3 #13     C1 #5       3.610   -0.035    0.185   -0.220    4.436  3.936  0.063 
 O3 #13     C2 #6       4.525   -0.040    0.010   -0.050    4.682  3.936  0.063 
 O3 #13     C6 #10      4.396   -0.046    0.015   -0.061    2.634  3.936  0.063 
 C8 #14     N2 #3       4.041   -0.067    0.046   -0.113  -18.048  3.914  0.070 
 C8 #14     N3 #4       3.649   -0.043    0.196   -0.239   10.569  3.961  0.070 
 C8 #14     O2 #12      2.868    0.787    1.540   -0.753  -13.624  3.747  0.067 
 C9 #15     C7 #11      3.667   -0.046    0.179   -0.224    0.000  3.961  0.068 
 C10 #16    N3 #4       4.286   -0.058    0.025   -0.083    0.000  3.961  0.070 
 C10 #16    C7 #11      3.022    0.839    1.623   -0.783    0.000  3.961  0.068 
 C10 #16    O2 #12      3.071    0.252    0.737   -0.485    0.000  3.747  0.067 
 H1 #17     N3 #4       2.941    0.136    0.360   -0.224    7.001  3.633  0.028 
 H1 #17     C4 #8       3.429   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H1 #17     C5 #9       3.940   -0.023    0.015   -0.038   -1.872  3.793  0.025 
 H1 #17     C6 #10      3.417   -0.007    0.090   -0.097   -0.884  3.793  0.025 
 H1 #17     C7 #11      3.112    0.033    0.184   -0.150   11.483  3.633  0.027 
 H1 #17     O2 #12      2.535    0.371    0.755   -0.384  -10.981  3.280  0.036 
 H2 #18     C1 #5       3.382   -0.002    0.102   -0.104   -1.650  3.793  0.025 
 H2 #18     C5 #9       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H2 #18     C6 #10      3.842   -0.024    0.021   -0.045   -1.049  3.793  0.025 
 H2 #18     H1 #17      2.488    0.050    0.187   -0.137    2.208  2.970  0.022 
 H3 #19     C1 #5       3.861   -0.024    0.020   -0.044   -1.931  3.793  0.025 
 H3 #19     C2 #6       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H3 #19     C6 #10      3.378   -0.001    0.104   -0.105   -0.894  3.793  0.025 
 H3 #19     H2 #18      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H4 #20     N1 #1       2.858    0.143    0.381   -0.238   14.014  3.526  0.030 
 H4 #20     O1 #2       2.884    0.042    0.232   -0.189  -10.748  3.368  0.034 
 H4 #20     C1 #5       3.423   -0.007    0.088   -0.096   -1.631  3.793  0.025 
 H4 #20     C2 #6       3.940   -0.023    0.015   -0.038   -1.873  3.793  0.025 
 H4 #20     C3 #7       3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H4 #20     H3 #19      2.499    0.045    0.177   -0.133    2.198  2.970  0.022 
 H5 #21     O3 #13      3.408   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H5 #21     C9 #15      2.717    0.401    0.747   -0.347    0.000  3.599  0.028 
 H6 #22     C7 #11      3.240   -0.002    0.114   -0.116    0.000  3.633  0.027 
 H6 #22     O2 #12      3.490   -0.032    0.016   -0.048    0.000  3.280  0.036 
 H6 #22     O3 #13      2.661    0.208    0.508   -0.300    0.000  3.325  0.035 
 H6 #22     C9 #15      2.779    0.292    0.593   -0.300    0.000  3.599  0.028 
 H7 #23     C7 #11      2.867    0.205    0.460   -0.255    0.000  3.633  0.027 
 H7 #23     O2 #12      2.498    0.459    0.881   -0.422    0.000  3.280  0.036 
 H7 #23     O3 #13      2.815    0.062    0.270   -0.208    0.000  3.325  0.035 
 H7 #23     C9 #15      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H8 #24     C7 #11      3.909   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H8 #24     O3 #13      2.608    0.289    0.630   -0.341    0.000  3.325  0.035 
 H8 #24     C10 #16     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H9 #25     O3 #13      3.346   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H9 #25     C10 #16     2.764    0.316    0.627   -0.311    0.000  3.599  0.028 
 H9 #25     H5 #21      2.532    0.031    0.153   -0.122    0.000  2.970  0.022 
 C10C #26   N3 #4       4.286   -0.058    0.025   -0.083    0.000  3.961  0.070 
 C10C #26   C7 #11      3.022    0.839    1.623   -0.783    0.000  3.961  0.068 
 C10C #26   O2 #12      3.071    0.252    0.737   -0.485    0.000  3.747  0.067 
 C10C #26   H5 #21      2.837    0.214    0.477   -0.263    0.000  3.599  0.028 
 C10C #26   H6 #22      3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 C10C #26   H7 #23      2.785    0.282    0.578   -0.296    0.000  3.599  0.028 
 C10C #26   H8 #24      2.742    0.354    0.681   -0.327    0.000  3.599  0.028 
 C10C #26   H9 #25      2.764    0.316    0.627   -0.311    0.000  3.599  0.028 
 H8C #27    C7 #11      3.909   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H8C #27    O3 #13      2.608    0.289    0.630   -0.341    0.000  3.325  0.035 
 H8C #27    C10 #16     2.742    0.354    0.681   -0.327    0.000  3.599  0.028 
 H8C #27    H5 #21      3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H8C #27    H6 #22      2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H8C #27    C10C #26    3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5C #28    O3 #13      3.408   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H5C #28    C9 #15      2.717    0.401    0.747   -0.347    0.000  3.599  0.028 
 H5C #28    C10 #16     2.837    0.214    0.476   -0.263    0.000  3.599  0.028 
 H5C #28    H5 #21      2.697   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H5C #28    H8 #24      3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5C #28    H9 #25      2.532    0.031    0.153   -0.122    0.000  2.970  0.022 
 H6C #29    C7 #11      3.240   -0.002    0.114   -0.116    0.000  3.633  0.027 
 H6C #29    O2 #12      3.490   -0.032    0.016   -0.048    0.000  3.280  0.036 
 H6C #29    O3 #13      2.661    0.208    0.508   -0.300    0.000  3.325  0.035 
 H6C #29    C9 #15      2.779    0.292    0.593   -0.300    0.000  3.599  0.028 
 H6C #29    C10 #16     3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H6C #29    H8 #24      2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H7C #30    C7 #11      2.867    0.205    0.460   -0.255    0.000  3.633  0.027 
 H7C #30    O2 #12      2.498    0.459    0.881   -0.422    0.000  3.280  0.036 
 H7C #30    O3 #13      2.815    0.062    0.270   -0.208    0.000  3.325  0.035 
 H7C #30    C9 #15      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H7C #30    C10 #16     2.785    0.282    0.578   -0.296    0.000  3.599  0.028 
 H7C #30    H7 #23      2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115551

 
 
 New Structure Name/Conformational Index: FUPKIK

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    N2 #2        65    N3 #3        39    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        64
 C6 #9        63    O1 #10        6    S1 #11       18    O2 #12       32
 O3 #13       32    C7 #14        1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    N2 #2       N5A    N3 #3       NPYL   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       C5B 
 C6 #9       C5A    O1 #10      OSO2   S1 #11      SO3    O2 #12      O2S 
 O3 #13      O2S    C7 #14      CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.227    N2 #2     -0.418    N3 #3      0.709    C1 #4     -0.150
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.150    C5 #8      0.227
 C6 #9     -0.152    O1 #10    -0.323    S1 #11     1.379    O2 #12    -0.650
 O3 #13    -0.650    C7 #14     0.105    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    O1 #10     0.000    S1 #11     0.000    O2 #12     0.000
 O3 #13     0.000    C7 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -38.02337
 
 Bond Stretching          1.51233
 Angle Bending            2.80473
 Out-of-Plane Bending     0.09790
 Stretch-Bend            -0.57479
 Bond Torsion
     Rotatable Bonds      1.98756
     Ring Bonds           0.23285
     Total Torsion        2.22041
 Nonbonded
     vdW Repulsion       33.21294
     vdW Attraction     -18.97909
     Net vdW             14.23384
 Electrostatic          -58.31779
 
     RMS gradient =  1.92E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         66   65     0      1.328    1.323    0.005     0.015     7.243
 N1 #1      C5 #8         66   64     0      1.373    1.369    0.004     0.005     4.456
 N2 #2      N3 #3         65   39     0      1.341    1.339    0.002     0.001     5.513
 N3 #3      C6 #9         39   63     0      1.364    1.364    0.000     0.000     6.301
 N3 #3      O1 #10        39    6     0      1.373    1.388   -0.015     0.075     4.629
 C1 #4      C2 #5         37   37     0      1.400    1.374    0.026     0.252     5.573
 C1 #4      C6 #9         37   63     0      1.398    1.372    0.026     0.272     6.095
 C1 #4      H1 #15        37    5     0      1.085    1.084    0.001     0.001     5.306
 C2 #5      C3 #6         37   37     0      1.399    1.374    0.025     0.231     5.573
 C2 #5      H2 #16        37    5     0      1.089    1.084    0.005     0.010     5.306
 C3 #6      C4 #7         37   37     0      1.402    1.374    0.028     0.292     5.573
 C3 #6      H3 #17        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #7      C5 #8         37   64     0      1.402    1.379    0.023     0.215     6.161
 C4 #7      H4 #18        37    5     0      1.085    1.084    0.001     0.000     5.306
 C5 #8      C6 #9         64   63     0      1.390    1.377    0.013     0.080     7.118
 O1 #10     S1 #11         6   18     0      1.621    1.630   -0.009     0.033     5.326
 S1 #11     O2 #12        18   32     0      1.448    1.450   -0.002     0.004    10.748
 S1 #11     O3 #13        18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #11     C7 #14        18    1     0      1.780    1.772    0.008     0.015     3.258
 C7 #14     H5 #19         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #14     H6 #20         1    5     0      1.090    1.093   -0.003     0.002     4.766
 C7 #14     H7 #21         1    5     0      1.092    1.093   -0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.5123


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    65   66   64    0     107.996    107.658      0.338      0.004      1.709
 N1   N2 #2      N3    66   65   39    0     106.944    106.360      0.584      0.012      1.589
 N2   N3 #3      C6    65   39   63    0     112.892    112.087      0.805      0.018      1.284
 N2   N3 #3      O1    65   39    6    0     119.371    117.707      1.664      0.084      1.396
 C6   N3 #3      O1    63   39    6    0     126.993    122.985      4.008      0.399      1.166
 C2   C1 #4      C6    37   37   63    0     116.318    111.243      5.075      0.260      0.478
 C2   C1 #4      H1    37   37    5    0     121.528    120.571      0.957      0.011      0.563
 C6   C1 #4      H1    63   37    5    0     122.149    121.238      0.911      0.013      0.702
 C1   C2 #5      C3    37   37   37    0     121.401    119.977      1.424      0.029      0.669
 C1   C2 #5      H2    37   37    5    0     119.270    120.571     -1.301      0.021      0.563
 C3   C2 #5      H2    37   37    5    0     119.329    120.571     -1.242      0.019      0.563
 C2   C3 #6      C4    37   37   37    0     120.993    119.977      1.016      0.015      0.669
 C2   C3 #6      H3    37   37    5    0     119.590    120.571     -0.981      0.012      0.563
 C4   C3 #6      H3    37   37    5    0     119.416    120.571     -1.155      0.017      0.563
 C3   C4 #7      C5    37   37   64    0     118.379    112.567      5.812      0.300      0.423
 C3   C4 #7      H4    37   37    5    0     121.091    120.571      0.520      0.003      0.563
 C5   C4 #7      H4    64   37    5    0     120.530    121.446     -0.916      0.010      0.523
 N1   C5 #8      C4    66   64   37    0     130.879    130.337      0.542      0.005      0.845
 N1   C5 #8      C6    66   64   63    0     109.783    111.621     -1.838      0.078      1.038
 C4   C5 #8      C6    37   64   63    0     119.336    117.966      1.370      0.037      0.906
 N3   C6 #9      C1    39   63   37    0     134.160    132.046      2.114      0.098      1.011
 N3   C6 #9      C5    39   63   64    0     102.268    107.255     -4.987      0.459      0.813
 C1   C6 #9      C5    37   63   64    0     123.571    122.881      0.690      0.007      0.679
 N3   O1 #10     S1    39    6   18    0     114.488    114.152      0.336      0.004      1.558
 O1   S1 #11     O2     6   18   32    0     110.193    108.063      2.130      0.180      1.837
 O1   S1 #11     O3     6   18   32    0     107.719    108.063     -0.344      0.005      1.837
 O1   S1 #11     C7     6   18    1    0      98.493     95.671      2.822      0.298      1.744
 O2   S1 #11     O3    32   18   32    0     120.954    120.924      0.030      0.000      1.569
 O2   S1 #11     C7    32   18    1    0     109.069    107.066      2.003      0.125      1.446
 O3   S1 #11     C7    32   18    1    0     108.062    107.066      0.996      0.031      1.446
 S1   C7 #14     H5    18    1    5    0     107.814    106.855      0.959      0.013      0.663
 S1   C7 #14     H6    18    1    5    0     109.539    106.855      2.684      0.103      0.663
 S1   C7 #14     H7    18    1    5    0     108.860    106.855      2.005      0.058      0.663
 H5   C7 #14     H6     5    1    5    0     109.610    108.836      0.774      0.007      0.516
 H5   C7 #14     H7     5    1    5    0     109.853    108.836      1.017      0.012      0.516
 H6   C7 #14     H7     5    1    5    0     111.100    108.836      2.264      0.057      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.8047


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    65   66   64    0     107.996      0.338      0.005      0.002      0.383
 C5   N1 #1      N2    64   66   65    0     107.996      0.338      0.004      0.000     -0.149
 N1   N2 #2      N3    66   65   39    0     106.944      0.584      0.005      0.002      0.258
 N3   N2 #2      N1    39   65   66    0     106.944      0.584      0.002      0.001      0.397
 N2   N3 #3      C6    65   39   63    0     112.892      0.805      0.002      0.002      0.506
 C6   N3 #3      N2    63   39   65    0     112.892      0.805      0.000      0.000      0.741
 N2   N3 #3      O1    65   39    6    0     119.371      1.664      0.002      0.002      0.300
 O1   N3 #3      N2     6   39   65    0     119.371      1.664     -0.015     -0.019      0.300
 C6   N3 #3      O1    63   39    6    0     126.993      4.008      0.000      0.001      0.300
 O1   N3 #3      C6     6   39   63    0     126.993      4.008     -0.015     -0.045      0.300
 C2   C1 #4      C6    37   37   63    0     116.318      5.075      0.026     -0.057     -0.173
 C6   C1 #4      C2    63   37   37    0     116.318      5.075      0.026     -0.070     -0.215
 C2   C1 #4      H1    37   37    5    0     121.528      0.957      0.026      0.015      0.250
 H1   C1 #4      C2     5   37   37    0     121.528      0.957      0.001      0.001      0.279
 C6   C1 #4      H1    63   37    5    0     122.149      0.911      0.026      0.025      0.434
 H1   C1 #4      C6     5   37   63    0     122.149      0.911      0.001      0.001      0.216
 C1   C2 #5      C3    37   37   37    0     121.401      1.424      0.026     -0.038     -0.411
 C3   C2 #5      C1    37   37   37    0     121.401      1.424      0.025     -0.036     -0.411
 C1   C2 #5      H2    37   37    5    0     119.270     -1.301      0.026     -0.021      0.250
 H2   C2 #5      C1     5   37   37    0     119.270     -1.301      0.005     -0.005      0.279
 C3   C2 #5      H2    37   37    5    0     119.329     -1.242      0.025     -0.019      0.250
 H2   C2 #5      C3     5   37   37    0     119.329     -1.242      0.005     -0.004      0.279
 C2   C3 #6      C4    37   37   37    0     120.993      1.016      0.025     -0.026     -0.411
 C4   C3 #6      C2    37   37   37    0     120.993      1.016      0.028     -0.029     -0.411
 C2   C3 #6      H3    37   37    5    0     119.590     -0.981      0.025     -0.015      0.250
 H3   C3 #6      C2     5   37   37    0     119.590     -0.981      0.004     -0.003      0.279
 C4   C3 #6      H3    37   37    5    0     119.416     -1.155      0.028     -0.020      0.250
 H3   C3 #6      C4     5   37   37    0     119.416     -1.155      0.004     -0.003      0.279
 C3   C4 #7      C5    37   37   64    0     118.379      5.812      0.028     -0.093     -0.229
 C5   C4 #7      C3    64   37   37    0     118.379      5.812      0.023     -0.075     -0.229
 C3   C4 #7      H4    37   37    5    0     121.091      0.520      0.028      0.009      0.250
 H4   C4 #7      C3     5   37   37    0     121.091      0.520      0.001      0.000      0.279
 C5   C4 #7      H4    64   37    5    0     120.530     -0.916      0.023     -0.019      0.364
 H4   C4 #7      C5     5   37   64    0     120.530     -0.916      0.001      0.000      0.167
 N1   C5 #8      C4    66   64   37    0     130.879      0.542      0.004      0.002      0.300
 C4   C5 #8      N1    37   64   66    0     130.879      0.542      0.023      0.009      0.300
 N1   C5 #8      C6    66   64   63    0     109.783     -1.838      0.004     -0.001      0.078
 C6   C5 #8      N1    63   64   66    0     109.783     -1.838      0.013     -0.010      0.171
 C4   C5 #8      C6    37   64   63    0     119.336      1.370      0.023      0.005      0.059
 C6   C5 #8      C4    63   64   37    0     119.336      1.370      0.013      0.013      0.299
 N3   C6 #9      C1    39   63   37    0     134.160      2.114      0.000      0.001      0.523
 C1   C6 #9      N3    37   63   39    0     134.160      2.114      0.026      0.024      0.178
 N3   C6 #9      C5    39   63   64    0     102.268     -4.987      0.000     -0.001      0.422
 C5   C6 #9      N3    64   63   39    0     102.268     -4.987      0.013     -0.065      0.409
 C1   C6 #9      C5    37   63   64    0     123.571      0.690      0.026     -0.002     -0.045
 C5   C6 #9      C1    64   63   37    0     123.571      0.690      0.013      0.011      0.497
 N3   O1 #10     S1    39    6   18    0     114.488      0.336     -0.015     -0.004      0.300
 S1   O1 #10     N3    18    6   39    0     114.488      0.336     -0.009     -0.004      0.500
 O1   S1 #11     O2     6   18   32    0     110.193      2.130     -0.009     -0.006      0.123
 O2   S1 #11     O1    32   18    6    0     110.193      2.130     -0.002     -0.004      0.369
 O1   S1 #11     O3     6   18   32    0     107.719     -0.344     -0.009      0.001      0.123
 O3   S1 #11     O1    32   18    6    0     107.719     -0.344     -0.001      0.000      0.369
 O1   S1 #11     C7     6   18    1    0      98.493      2.822     -0.009     -0.014      0.213
 C7   S1 #11     O1     1   18    6    0      98.493      2.822      0.008      0.000      0.003
 O2   S1 #11     O3    32   18   32    0     120.954      0.030     -0.002      0.000      0.404
 O3   S1 #11     O2    32   18   32    0     120.954      0.030     -0.001      0.000      0.404
 O2   S1 #11     C7    32   18    1    0     109.069      2.003     -0.002     -0.004      0.390
 C7   S1 #11     O2     1   18   32    0     109.069      2.003      0.008     -0.004     -0.091
 O3   S1 #11     C7    32   18    1    0     108.062      0.996     -0.001     -0.001      0.390
 C7   S1 #11     O3     1   18   32    0     108.062      0.996      0.008     -0.002     -0.091
 S1   C7 #14     H5    18    1    5    0     107.814      0.959      0.008      0.004      0.218
 H5   C7 #14     S1     5    1   18    0     107.814      0.959     -0.001      0.000      0.121
 S1   C7 #14     H6    18    1    5    0     109.539      2.684      0.008      0.012      0.218
 H6   C7 #14     S1     5    1   18    0     109.539      2.684     -0.003     -0.002      0.121
 S1   C7 #14     H7    18    1    5    0     108.860      2.005      0.008      0.009      0.218
 H7   C7 #14     S1     5    1   18    0     108.860      2.005     -0.001     -0.001      0.121
 H5   C7 #14     H6     5    1    5    0     109.610      0.774     -0.001      0.000      0.115
 H6   C7 #14     H5     5    1    5    0     109.610      0.774     -0.003     -0.001      0.115
 H5   C7 #14     H7     5    1    5    0     109.853      1.017     -0.001      0.000      0.115
 H7   C7 #14     H5     5    1    5    0     109.853      1.017     -0.001      0.000      0.115
 H6   C7 #14     H7     5    1    5    0     111.100      2.264     -0.003     -0.002      0.115
 H7   C7 #14     H6     5    1    5    0     111.100      2.264     -0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5748


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N3   C6   O1 #10        65 39 63  6         8.002       0.028      0.020
 N2   N3   O1   C6 #9         65 39  6 63        -8.463       0.031      0.020
 C6   N3   O1   N2 #2         63 39  6 65         9.240       0.037      0.020
 C2   C1   C6   H1 #15        37 37 63  5         0.606       0.000      0.008
 C2   C1   H1   C6 #9         37 37  5 63        -0.637       0.000      0.008
 C6   C1   H1   C2 #5         63 37  5 37         0.641       0.000      0.008
 C1   C2   C3   H2 #16        37 37 37  5        -0.256       0.000      0.015
 C1   C2   H2   C3 #6         37 37  5 37         0.250       0.000      0.015
 C3   C2   H2   C1 #4         37 37  5 37        -0.250       0.000      0.015
 C2   C3   C4   H3 #17        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #5         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #18        37 37 64  5         0.178       0.000      0.012
 C3   C4   H4   C5 #8         37 37  5 64        -0.183       0.000      0.012
 C5   C4   H4   C3 #6         64 37  5 37         0.182       0.000      0.012
 N1   C5   C4   C6 #9         66 64 37 63         0.541       0.000      0.040
 N1   C5   C6   C4 #7         66 64 63 37        -0.435       0.000      0.040
 C4   C5   C6   N1 #1         37 64 63 66         0.469       0.000      0.040
 N3   C6   C1   C5 #8         39 63 37 64         0.393       0.000      0.010
 N3   C6   C5   C1 #4         39 63 64 37        -0.289       0.000      0.010
 C1   C6   C5   N3 #3         37 63 64 39         0.339       0.000      0.010

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0979


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C6       66  65  39  63     0      -3.673     0.016   0.000   4.000   0.000
 N1   N2 #2      N3 #3      O1       66  65  39   6     0    -174.481     0.037   0.000   4.000   0.000
 N1   C5 #8      C4 #7      C3       66  64  37  37     0    -179.119     0.002   0.000   7.000   0.000
 N1   C5 #8      C4 #7      H4       66  64  37   5     0       0.674     0.001   0.000   7.000   0.000
 N1   C5 #8      C6 #9      N3       66  64  63  39     0      -1.313     0.004   0.000   7.000   0.000
 N1   C5 #8      C6 #9      C1       66  64  63  37     0     179.034     0.002   0.000   7.000   0.000
 N2   N1 #1      C5 #8      C4       65  66  64  37     0     178.633     0.004   0.000   7.000   0.000
 N2   N1 #1      C5 #8      C6       65  66  64  63     0      -0.791     0.001   0.000   7.000   0.000
 N2   N3 #3      C6 #9      C1       65  39  63  37     0    -177.354     0.009   0.000   4.000   0.000
 N2   N3 #3      C6 #9      C5       65  39  63  64     0       3.049     0.011   0.000   4.000   0.000
 N2   N3 #3      O1 #10     S1       65  39   6  18     0     -92.265     0.000   0.000   0.000   0.000
 N3   N2 #2      N1 #1      C5       39  65  66  64     0       2.619     0.015   0.000   7.000   0.000
 N3   C6 #9      C1 #4      C2       39  63  37  37     0    -179.162     0.001   0.000   7.000   0.000
 N3   C6 #9      C1 #4      H1       39  63  37   5     0       0.123     0.000   0.000   7.000   0.000
 N3   C6 #9      C5 #8      C4       39  63  64  37     0     179.186     0.001   0.000   7.000   0.000
 N3   O1 #10     S1 #11     O2       39   6  18  32     0     -23.963     0.066   0.000   0.000   0.100
 N3   O1 #10     S1 #11     O3       39   6  18  32     0    -157.818     0.030   0.000   0.000   0.100
 N3   O1 #10     S1 #11     C7       39   6  18   1     0      90.046     0.050   0.000   0.000   0.100
 C1   C2 #5      C3 #6      C4       37  37  37  37     0      -0.108     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H3       37  37  37   5     0     179.868     0.000   0.000   7.000   0.000
 C1   C6 #9      N3 #3      O1       37  63  39   6     0      -7.392     0.066   0.000   4.000   0.000
 C1   C6 #9      C5 #8      C4       37  63  64  37     0      -0.467     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      C5       37  37  63  64     0       0.366     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  64     0       0.015     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H4       37  37  37   5     0    -179.778     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  63     0      -0.074     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      H1       37  37  37   5     0    -179.363     0.001   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  64  63     0       0.260     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H2       37  37  37   5     0    -179.815     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H3       64  37  37   5     0    -179.961     0.000   0.000   7.000   0.000
 C5   C6 #9      N3 #3      O1       64  63  39   6     0     173.011     0.059   0.000   4.000   0.000
 C5   C6 #9      C1 #4      H1       64  63  37   5     0     179.651     0.000   0.000   7.000   0.000
 C6   N3 #3      O1 #10     S1       63  39   6  18     0      98.352     0.000   0.000   0.000   0.000
 C6   C1 #4      C2 #5      H2       63  37  37   5     0     179.633     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H4       63  64  37   5     0    -179.947     0.000   0.000   7.000   0.000
 O1   S1 #11     C7 #14     H5        6  18   1   5     0     174.019     0.002   0.000   0.000   0.099
 O1   S1 #11     C7 #14     H6        6  18   1   5     0     -66.766     0.003   0.000   0.000   0.099
 O1   S1 #11     C7 #14     H7        6  18   1   5     0      54.895     0.002   0.000   0.000   0.099
 O2   S1 #11     C7 #14     H5       32  18   1   5     0     -71.090     0.555   0.000   0.585   0.388
 O2   S1 #11     C7 #14     H6       32  18   1   5     0      48.125     0.361   0.000   0.585   0.388
 O2   S1 #11     C7 #14     H7       32  18   1   5     0     169.786     0.045   0.000   0.585   0.388
 O3   S1 #11     C7 #14     H5       32  18   1   5     0      62.158     0.459   0.000   0.585   0.388
 O3   S1 #11     C7 #14     H6       32  18   1   5     0    -178.628     0.001   0.000   0.585   0.388
 O3   S1 #11     C7 #14     H7       32  18   1   5     0     -56.967     0.414   0.000   0.585   0.388
 H1   C1 #4      C2 #5      H2        5  37  37   5     0       0.343     0.000   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  37  37   5     0       0.161     0.000   0.000   7.000   0.000
 H3   C3 #6      C4 #7      H4        5  37  37   5     0       0.246     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.2204


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -42.096    14.234    33.213   -18.979   -58.318     1.988

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      N1 #1       3.597   -0.027    0.207   -0.234    2.328  3.955  0.063 
 C1 #4      N2 #2       3.631   -0.010    0.269   -0.279    4.243  4.055  0.068 
 C2 #5      N1 #1       4.142   -0.058    0.035   -0.093    2.700  3.955  0.063 
 C2 #5      N2 #2       4.565   -0.048    0.014   -0.062    4.511  4.055  0.068 
 C2 #5      N3 #3       3.715   -0.027    0.233   -0.260   -7.031  4.095  0.069 
 C3 #6      N1 #1       3.736   -0.053    0.129   -0.183    2.242  3.955  0.063 
 C3 #6      N2 #2       4.543   -0.049    0.015   -0.064    4.534  4.055  0.068 
 C3 #6      N3 #3       4.075   -0.069    0.073   -0.142   -8.557  4.095  0.069 
 C4 #7      N2 #2       3.562    0.022    0.338   -0.316    4.323  4.055  0.068 
 C4 #7      N3 #3       3.482    0.106    0.502   -0.396   -7.494  4.095  0.069 
 C4 #7      C1 #4       2.850    3.266    4.903   -1.637    1.933  4.193  0.068 
 C5 #8      C2 #5       2.788    4.050    5.930   -1.880   -2.990  4.193  0.068 
 C6 #9      C3 #6       2.749    4.641    6.698   -2.058    2.024  4.193  0.068 
 O1 #10     N1 #1       3.441   -0.069    0.127   -0.195    5.231  3.590  0.074 
 O1 #10     C1 #4       3.168    0.334    0.846   -0.512    3.746  3.936  0.063 
 O1 #10     C2 #5       4.529   -0.040    0.010   -0.050    3.511  3.936  0.063 
 O1 #10     C5 #8       3.490    0.004    0.278   -0.274   -5.158  3.936  0.063 
 S1 #11     N1 #1       4.404   -0.084    0.021   -0.106  -23.350  3.830  0.132 
 S1 #11     N2 #2       3.314    0.301    1.161   -0.861  -42.663  3.945  0.138 
 S1 #11     C1 #4       4.002   -0.131    0.182   -0.313  -16.947  4.100  0.133 
 S1 #11     C5 #8       4.488   -0.106    0.041   -0.147   22.916  4.100  0.133 
 S1 #11     C6 #9       3.470    0.236    1.025   -0.789  -14.785  4.100  0.133 
 O2 #12     N2 #2       3.511   -0.054    0.175   -0.228   25.336  3.767  0.072 
 O2 #12     N3 #3       2.746    1.874    3.076   -1.201  -41.029  3.823  0.071 
 O2 #12     C1 #4       3.715   -0.052    0.142   -0.194    8.600  3.955  0.064 
 O2 #12     C5 #8       4.174   -0.058    0.032   -0.090  -11.609  3.955  0.064 
 O2 #12     C6 #9       3.290    0.177    0.602   -0.425    9.796  3.955  0.064 
 O3 #13     N3 #3       3.686   -0.067    0.112   -0.180  -30.708  3.823  0.071 
 O3 #13     C6 #9       4.507   -0.043    0.012   -0.055    7.180  3.955  0.064 
 C7 #14     N2 #2       3.371    0.070    0.439   -0.370   -4.269  3.914  0.070 
 C7 #14     N3 #3       3.268    0.230    0.718   -0.487    5.595  3.961  0.070 
 C7 #14     C6 #9       4.519   -0.050    0.017   -0.067   -1.159  4.075  0.067 
 H1 #15     N3 #3       2.926    0.150    0.381   -0.231    8.895  3.633  0.028 
 H1 #15     C3 #6       3.429   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H1 #15     C4 #7       3.935   -0.023    0.015   -0.039   -1.875  3.793  0.025 
 H1 #15     C5 #8       3.441   -0.010    0.083   -0.093    2.431  3.793  0.025 
 H1 #15     O1 #10      3.068   -0.022    0.097   -0.119   -5.156  3.325  0.035 
 H1 #15     S1 #11      3.721   -0.053    0.041   -0.094   18.207  3.643  0.054 
 H1 #15     O2 #12      3.583   -0.030    0.015   -0.046   -8.912  3.368  0.034 
 H2 #16     C4 #7       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H2 #16     C5 #8       3.877   -0.024    0.019   -0.043    2.882  3.793  0.025 
 H2 #16     C6 #9       3.371    0.000    0.106   -0.106   -1.656  3.793  0.025 
 H2 #16     H1 #15      2.500    0.044    0.177   -0.132    2.198  2.970  0.022 
 H3 #17     C1 #4       3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H3 #17     C5 #8       3.395   -0.004    0.097   -0.101    2.463  3.793  0.025 
 H3 #17     C6 #9       3.837   -0.024    0.021   -0.046   -1.943  3.793  0.025 
 H3 #17     H2 #16      2.469    0.060    0.203   -0.143    2.224  2.970  0.022 
 H4 #18     N1 #1       2.853    0.058    0.255   -0.198   -2.924  3.368  0.034 
 H4 #18     C1 #4       3.934   -0.023    0.015   -0.039   -1.875  3.793  0.025 
 H4 #18     C2 #5       3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H4 #18     C6 #9       3.397   -0.004    0.097   -0.101   -1.643  3.793  0.025 
 H4 #18     H3 #17      2.496    0.046    0.179   -0.133    2.201  2.970  0.022 
 H5 #19     O1 #10      3.537   -0.031    0.016   -0.047    0.000  3.325  0.035 
 H5 #19     O2 #12      2.954    0.013    0.174   -0.162    0.000  3.368  0.034 
 H5 #19     O3 #13      2.866    0.052    0.249   -0.197    0.000  3.368  0.034 
 H6 #20     N2 #2       2.770    0.280    0.584   -0.304    0.000  3.563  0.030 
 H6 #20     N3 #3       3.048    0.064    0.241   -0.178    0.000  3.633  0.028 
 H6 #20     O1 #10      2.830    0.053    0.254   -0.201    0.000  3.325  0.035 
 H6 #20     O2 #12      2.811    0.087    0.310   -0.223    0.000  3.368  0.034 
 H6 #20     O3 #13      3.537   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H7 #21     N2 #2       3.633   -0.029    0.023   -0.052    0.000  3.563  0.030 
 H7 #21     N3 #3       3.591   -0.028    0.033   -0.061    0.000  3.633  0.028 
 H7 #21     O1 #10      2.713    0.146    0.410   -0.265    0.000  3.325  0.035 
 H7 #21     O2 #12      3.537   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H7 #21     O3 #13      2.843    0.066    0.273   -0.208    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUPKOQ

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          16
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    N3 #3        82    C1 #4        64
 C2 #5        63    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    O1 #10       32    C7 #11        3    O2 #12        7
 C8 #13        3    C9 #14       64    C10 #15      63    S1 #16       44
 C11 #17      63    N4 #18       66    N5 #19       40    N6 #20        9
 O3 #21        6    C12 #22       1    H1 #23        5    H2 #24        5
 H3 #25        5    H4 #26        5    H5 #27        5    H6 #28       28
 H7 #29       28    H8 #30        5    H9 #31        5    H10 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    N3 #3       N5BX   C1 #4       C5B 
 C2 #5       C5A    C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     O1 #10      OXN    C7 #11      C=ON   O2 #12      O=CN
 C8 #13      C=N    C9 #14      C5B    C10 #15     C5A    S1 #16      STHI
 C11 #17     C5A    N4 #18      N5B    N5 #19      NC=N   N6 #20      N=C 
 O3 #21      OR     C12 #22     CR     H1 #23      HC     H2 #24      HC  
 H3 #25      HC     H4 #26      HC     H5 #27      HC     H6 #28      HNCN
 H7 #29      HNCN   H8 #30      HC     H9 #31      HC     H10 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.561    N2 #2     -0.794    N3 #3      1.091    C1 #4     -0.082
 C2 #5     -0.152    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    O1 #10    -0.633    C7 #11     0.579    O2 #12    -0.570
 C8 #13     0.536    C9 #14     0.141    C10 #15   -0.110    S1 #16    -0.080
 C11 #17    0.462    N4 #18    -0.565    N5 #19    -0.884    N6 #20    -0.513
 O3 #21    -0.217    C12 #22    0.280    H1 #23     0.150    H2 #24     0.150
 H3 #25     0.150    H4 #26     0.150    H5 #27     0.150    H6 #28     0.400
 H7 #29     0.400    H8 #30     0.000    H9 #31     0.000    H10 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    O1 #10     0.000    C7 #11     0.000    O2 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    S1 #16     0.000
 C11 #17    0.000    N4 #18     0.000    N5 #19     0.000    N6 #20     0.000
 O3 #21     0.000    C12 #22    0.000    H1 #23     0.000    H2 #24     0.000
 H3 #25     0.000    H4 #26     0.000    H5 #27     0.000    H6 #28     0.000
 H7 #29     0.000    H8 #30     0.000    H9 #31     0.000    H10 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     67.68032
 
 Bond Stretching          2.53715
 Angle Bending           15.57765
 Out-of-Plane Bending    -0.57954
 Stretch-Bend             0.25890
 Bond Torsion
     Rotatable Bonds      4.22929
     Ring Bonds           0.01116
     Total Torsion        4.24046
 Nonbonded
     vdW Repulsion       55.31420
     vdW Attraction     -32.01635
     Net vdW             23.29785
 Electrostatic           22.34786
 
     RMS gradient =  3.82E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.355    1.339    0.016     0.093     5.513
 N1 #1      C2 #5         39   63     0      1.377    1.364    0.013     0.072     6.301
 N1 #1      C7 #11        39    3     1      1.397    1.375    0.022     0.206     5.978
 N2 #2      N3 #3         65   82     0      1.310    1.297    0.013     0.063     5.622
 N3 #3      C1 #4         82   64     0      1.352    1.346    0.006     0.016     6.794
 N3 #3      O1 #10        82   32     0      1.259    1.252    0.007     0.029     8.594
 C1 #4      C2 #5         64   63     0      1.381    1.377    0.004     0.007     7.118
 C1 #4      C6 #9         64   37     0      1.399    1.379    0.020     0.170     6.161
 C2 #5      C3 #6         63   37     0      1.401    1.372    0.029     0.343     6.095
 C3 #6      C4 #7         37   37     0      1.402    1.374    0.028     0.297     5.573
 C3 #6      H1 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #7      C5 #8         37   37     0      1.399    1.374    0.025     0.240     5.573
 C4 #7      H2 #24        37    5     0      1.089    1.084    0.005     0.010     5.306
 C5 #8      C6 #9         37   37     0      1.399    1.374    0.025     0.235     5.573
 C5 #8      H3 #25        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #9      H4 #26        37    5     0      1.087    1.084    0.003     0.002     5.306
 C7 #11     O2 #12         3    7     0      1.221    1.222   -0.001     0.000    12.950
 C7 #11     C8 #13         3    3     1      1.504    1.489    0.015     0.066     4.418
 C8 #13     C9 #14         3   64     1      1.457    1.431    0.026     0.239     5.288
 C8 #13     N6 #20         3    9     0      1.304    1.290    0.014     0.144    10.077
 C9 #14     C10 #15       64   63     0      1.383    1.377    0.006     0.018     7.118
 C9 #14     N4 #18        64   66     0      1.393    1.369    0.024     0.181     4.456
 C10 #15    S1 #16        63   44     0      1.712    1.717   -0.005     0.007     3.589
 C10 #15    H5 #27        63    5     0      1.081    1.080    0.001     0.001     5.531
 S1 #16     C11 #17       44   63     0      1.715    1.717   -0.002     0.001     3.589
 C11 #17    N4 #18        63   66     0      1.310    1.313   -0.003     0.007     8.326
 C11 #17    N5 #19        63   40     0      1.342    1.348   -0.006     0.017     6.733
 N5 #19     H6 #28        40   28     0      1.013    1.018   -0.005     0.012     6.576
 N5 #19     H7 #29        40   28     0      1.014    1.018   -0.004     0.009     6.576
 N6 #20     O3 #21         9    6     0      1.404    1.395    0.009     0.027     4.491
 O3 #21     C12 #22        6    1     0      1.424    1.418    0.006     0.012     5.047
 C12 #22    H8 #30         1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #22    H9 #31         1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #22    H10 #32        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.5371


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     110.711    112.087     -1.376      0.054      1.284
 N2   N1 #1      C7    65   39    3    1     121.514    118.909      2.605      0.164      1.126
 C2   N1 #1      C7    63   39    3    1     127.772    127.045      0.727      0.010      0.900
 N1   N2 #2      N3    39   65   82    0     105.516    101.208      4.308      0.687      1.740
 N2   N3 #3      C1    65   82   64    0     112.261    112.955     -0.694      0.014      1.281
 N2   N3 #3      O1    65   82   32    0     121.962    129.293     -7.331      1.533      1.238
 C1   N3 #3      O1    64   82   32    0     125.772    131.706     -5.934      0.864      1.075
 N3   C1 #4      C2    82   64   63    0     106.686    101.902      4.784      0.677      1.395
 N3   C1 #4      C6    82   64   37    0     130.926    123.684      7.242      1.033      0.946
 C2   C1 #4      C6    63   64   37    0     122.388    117.966      4.422      0.376      0.906
 N1   C2 #5      C1    39   63   64    0     104.816    107.255     -2.439      0.108      0.813
 N1   C2 #5      C3    39   63   37    0     134.068    132.046      2.022      0.089      1.011
 C1   C2 #5      C3    64   63   37    0     121.116    122.881     -1.765      0.047      0.679
 C2   C3 #6      C4    63   37   37    0     117.046    111.243      5.803      0.339      0.478
 C2   C3 #6      H1    63   37    5    0     122.168    121.238      0.930      0.013      0.702
 C4   C3 #6      H1    37   37    5    0     120.786    120.571      0.215      0.001      0.563
 C3   C4 #7      C5    37   37   37    0     121.561    119.977      1.584      0.036      0.669
 C3   C4 #7      H2    37   37    5    0     119.132    120.571     -1.439      0.026      0.563
 C5   C4 #7      H2    37   37    5    0     119.307    120.571     -1.264      0.020      0.563
 C4   C5 #8      C6    37   37   37    0     121.026    119.977      1.049      0.016      0.669
 C4   C5 #8      H3    37   37    5    0     119.500    120.571     -1.071      0.014      0.563
 C6   C5 #8      H3    37   37    5    0     119.475    120.571     -1.096      0.015      0.563
 C1   C6 #9      C5    64   37   37    0     116.863    112.567      4.296      0.166      0.423
 C1   C6 #9      H4    64   37    5    0     121.821    121.446      0.375      0.002      0.523
 C5   C6 #9      H4    37   37    5    0     121.316    120.571      0.745      0.007      0.563
 N1   C7 #11     O2    39    3    7    1     122.643    116.727      5.916      0.994      1.352
 N1   C7 #11     C8    39    3    3    2     113.102    105.384      7.718      1.528      1.237
 O2   C7 #11     C8     7    3    3    1     124.251    117.024      7.227      0.999      0.919
 C7   C8 #13     C9     3    3   64    2     118.691    118.840     -0.149      0.000      0.880
 C7   C8 #13     N6     3    3    9    1     122.576    115.704      6.872      1.035      1.050
 C9   C8 #13     N6    64    3    9    1     118.719    117.060      1.659      0.063      1.053
 C8   C9 #14     C10    3   64   63    1     125.350    124.890      0.460      0.004      0.828
 C8   C9 #14     N4     3   64   66    1     120.354    121.821     -1.467      0.045      0.949
 C10  C9 #14     N4    63   64   66    0     114.295    111.621      2.674      0.160      1.038
 C9   C10 #15    S1    64   63   44    0     110.112    108.480      1.632      0.049      0.853
 C9   C10 #15    H5    64   63    5    0     128.393    131.721     -3.328      0.143      0.577
 S1   C10 #15    H5    44   63    5    0     121.494    126.141     -4.647      0.192      0.393
 C10  S1 #16     C11   63   44   63    0      89.748     88.495      1.253      0.067      1.962
 S1   C11 #17    N4    44   63   66    0     115.503    114.516      0.987      0.018      0.854
 S1   C11 #17    N5    44   63   40    0     121.446    125.881     -4.435      0.419      0.943
 N4   C11 #17    N5    66   63   40    0     123.044    130.926     -7.882      1.351      0.940
 C9   N4 #18     C11   64   66   63    0     110.337    103.779      6.558      1.085      1.206
 C11  N5 #19     H6    63   40   28    0     117.360    116.188      1.172      0.020      0.670
 C11  N5 #19     H7    63   40   28    0     115.551    116.188     -0.637      0.006      0.670
 H6   N5 #19     H7    28   40   28    0     113.727    109.160      4.567      0.248      0.560
 C8   N6 #20     O3     3    9    6    0     111.071    106.872      4.199      0.593      1.579
 N6   O3 #21     C12    9    6    1    0     108.454    106.496      1.958      0.135      1.628
 O3   C12 #22    H8     6    1    5    0     110.210    108.577      1.633      0.045      0.781
 O3   C12 #22    H9     6    1    5    0     108.415    108.577     -0.162      0.000      0.781
 O3   C12 #22    H10    6    1    5    0     110.221    108.577      1.644      0.046      0.781
 H8   C12 #22    H9     5    1    5    0     108.857    108.836      0.021      0.000      0.516
 H8   C12 #22    H10    5    1    5    0     110.229    108.836      1.393      0.022      0.516
 H9   C12 #22    H10    5    1    5    0     108.863    108.836      0.027      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    15.5777


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     110.711     -1.376      0.016     -0.027      0.506
 C2   N1 #1      N2    63   39   65    0     110.711     -1.376      0.013     -0.033      0.741
 N2   N1 #1      C7    65   39    3    1     121.514      2.605      0.016      0.031      0.300
 C7   N1 #1      N2     3   39   65    1     121.514      2.605      0.022      0.044      0.300
 C2   N1 #1      C7    63   39    3    1     127.772      0.727      0.013      0.007      0.300
 C7   N1 #1      C2     3   39   63    1     127.772      0.727      0.022      0.012      0.300
 N1   N2 #2      N3    39   65   82    0     105.516      4.308      0.016      0.051      0.300
 N3   N2 #2      N1    82   65   39    0     105.516      4.308      0.013      0.041      0.300
 N2   N3 #3      C1    65   82   64    0     112.261     -0.694      0.013     -0.007      0.300
 C1   N3 #3      N2    64   82   65    0     112.261     -0.694      0.006     -0.003      0.300
 N2   N3 #3      O1    65   82   32    0     121.962     -7.331      0.013     -0.070      0.300
 O1   N3 #3      N2    32   82   65    0     121.962     -7.331      0.007     -0.038      0.300
 C1   N3 #3      O1    64   82   32    0     125.772     -5.934      0.006     -0.026      0.300
 O1   N3 #3      C1    32   82   64    0     125.772     -5.934      0.007     -0.031      0.300
 N3   C1 #4      C2    82   64   63    0     106.686      4.784      0.006      0.021      0.300
 C2   C1 #4      N3    63   64   82    0     106.686      4.784      0.004      0.013      0.300
 N3   C1 #4      C6    82   64   37    0     130.926      7.242      0.006      0.032      0.300
 C6   C1 #4      N3    37   64   82    0     130.926      7.242      0.020      0.109      0.300
 C2   C1 #4      C6    63   64   37    0     122.388      4.422      0.004      0.012      0.299
 C6   C1 #4      C2    37   64   63    0     122.388      4.422      0.020      0.013      0.059
 N1   C2 #5      C1    39   63   64    0     104.816     -2.439      0.013     -0.033      0.422
 C1   C2 #5      N1    64   63   39    0     104.816     -2.439      0.004     -0.009      0.409
 N1   C2 #5      C3    39   63   37    0     134.068      2.022      0.013      0.034      0.523
 C3   C2 #5      N1    37   63   39    0     134.068      2.022      0.029      0.026      0.178
 C1   C2 #5      C3    64   63   37    0     121.116     -1.765      0.004     -0.008      0.497
 C3   C2 #5      C1    37   63   64    0     121.116     -1.765      0.029      0.006     -0.045
 C2   C3 #6      C4    63   37   37    0     117.046      5.803      0.029     -0.090     -0.215
 C4   C3 #6      C2    37   37   63    0     117.046      5.803      0.028     -0.071     -0.173
 C2   C3 #6      H1    63   37    5    0     122.168      0.930      0.029      0.029      0.434
 H1   C3 #6      C2     5   37   63    0     122.168      0.930      0.003      0.002      0.216
 C4   C3 #6      H1    37   37    5    0     120.786      0.215      0.028      0.004      0.250
 H1   C3 #6      C4     5   37   37    0     120.786      0.215      0.003      0.000      0.279
 C3   C4 #7      C5    37   37   37    0     121.561      1.584      0.028     -0.046     -0.411
 C5   C4 #7      C3    37   37   37    0     121.561      1.584      0.025     -0.041     -0.411
 C3   C4 #7      H2    37   37    5    0     119.132     -1.439      0.028     -0.025      0.250
 H2   C4 #7      C3     5   37   37    0     119.132     -1.439      0.005     -0.005      0.279
 C5   C4 #7      H2    37   37    5    0     119.307     -1.264      0.025     -0.020      0.250
 H2   C4 #7      C5     5   37   37    0     119.307     -1.264      0.005     -0.005      0.279
 C4   C5 #8      C6    37   37   37    0     121.026      1.049      0.025     -0.027     -0.411
 C6   C5 #8      C4    37   37   37    0     121.026      1.049      0.025     -0.027     -0.411
 C4   C5 #8      H3    37   37    5    0     119.500     -1.071      0.025     -0.017      0.250
 H3   C5 #8      C4     5   37   37    0     119.500     -1.071      0.005     -0.003      0.279
 C6   C5 #8      H3    37   37    5    0     119.475     -1.096      0.025     -0.017      0.250
 H3   C5 #8      C6     5   37   37    0     119.475     -1.096      0.005     -0.004      0.279
 C1   C6 #9      C5    64   37   37    0     116.863      4.296      0.020     -0.049     -0.229
 C5   C6 #9      C1    37   37   64    0     116.863      4.296      0.025     -0.061     -0.229
 C1   C6 #9      H4    64   37    5    0     121.821      0.375      0.020      0.007      0.364
 H4   C6 #9      C1     5   37   64    0     121.821      0.375      0.003      0.000      0.167
 C5   C6 #9      H4    37   37    5    0     121.316      0.745      0.025      0.012      0.250
 H4   C6 #9      C5     5   37   37    0     121.316      0.745      0.003      0.001      0.279
 N1   C7 #11     O2    39    3    7    2     122.643      5.916      0.022      0.100      0.300
 O2   C7 #11     N1     7    3   39    2     122.643      5.916     -0.001     -0.003      0.300
 N1   C7 #11     C8    39    3    3    3     113.102      7.718      0.022      0.130      0.300
 C8   C7 #11     N1     3    3   39    3     113.102      7.718      0.015      0.085      0.300
 O2   C7 #11     C8     7    3    3    1     124.251      7.227     -0.001     -0.009      0.866
 C8   C7 #11     O2     3    3    7    1     124.251      7.227      0.015     -0.025     -0.093
 C7   C8 #13     C9     3    3   64    3     118.691     -0.149      0.015     -0.002      0.300
 C9   C8 #13     C7    64    3    3    3     118.691     -0.149      0.026     -0.003      0.300
 C7   C8 #13     N6     3    3    9    1     122.576      6.872      0.015      0.076      0.300
 N6   C8 #13     C7     9    3    3    1     122.576      6.872      0.014      0.074      0.300
 C9   C8 #13     N6    64    3    9    2     118.719      1.659      0.026      0.032      0.300
 N6   C8 #13     C9     9    3   64    2     118.719      1.659      0.014      0.018      0.300
 C8   C9 #14     C10    3   64   63    1     125.350      0.460      0.026      0.009      0.300
 C10  C9 #14     C8    63   64    3    1     125.350      0.460      0.006      0.002      0.300
 C8   C9 #14     N4     3   64   66    1     120.354     -1.467      0.026     -0.028      0.300
 N4   C9 #14     C8    66   64    3    1     120.354     -1.467      0.024     -0.027      0.300
 C10  C9 #14     N4    63   64   66    0     114.295      2.674      0.006      0.007      0.171
 N4   C9 #14     C10   66   64   63    0     114.295      2.674      0.024      0.013      0.078
 C9   C10 #15    S1    64   63   44    0     110.112      1.632      0.006      0.011      0.426
 S1   C10 #15    C9    44   63   64    0     110.112      1.632     -0.005     -0.013      0.581
 C9   C10 #15    H5    64   63    5    0     128.393     -3.328      0.006     -0.019      0.370
 H5   C10 #15    C9     5   63   64    0     128.393     -3.328      0.001     -0.001      0.055
 S1   C10 #15    H5    44   63    5    0     121.494     -4.647     -0.005      0.028      0.446
 H5   C10 #15    S1     5   63   44    0     121.494     -4.647      0.001      0.000     -0.015
 C10  S1 #16     C11   63   44   63    0      89.748      1.253     -0.005     -0.010      0.591
 C11  S1 #16     C10   63   44   63    0      89.748      1.253     -0.002     -0.004      0.591
 S1   C11 #17    N4    44   63   66    0     115.503      0.987     -0.002     -0.003      0.542
 N4   C11 #17    S1    66   63   44    0     115.503      0.987     -0.003     -0.003      0.365
 S1   C11 #17    N5    44   63   40    0     121.446     -4.435     -0.002      0.011      0.500
 N5   C11 #17    S1    40   63   44    0     121.446     -4.435     -0.006      0.020      0.300
 N4   C11 #17    N5    66   63   40    0     123.044     -7.882     -0.003      0.021      0.300
 N5   C11 #17    N4    40   63   66    0     123.044     -7.882     -0.006      0.035      0.300
 C9   N4 #18     C11   64   66   63    0     110.337      6.558      0.024     -0.069     -0.173
 C11  N4 #18     C9    63   66   64    0     110.337      6.558     -0.003     -0.012      0.213
 C11  N5 #19     H6    63   40   28    0     117.360      1.172     -0.006     -0.005      0.300
 H6   N5 #19     C11   28   40   63    0     117.360      1.172     -0.005     -0.001      0.100
 C11  N5 #19     H7    63   40   28    0     115.551     -0.637     -0.006      0.003      0.300
 H7   N5 #19     C11   28   40   63    0     115.551     -0.637     -0.004      0.001      0.100
 H6   N5 #19     H7    28   40   28    0     113.727      4.567     -0.005     -0.005      0.094
 H7   N5 #19     H6    28   40   28    0     113.727      4.567     -0.004     -0.005      0.094
 C8   N6 #20     O3     3    9    6    0     111.071      4.199      0.014      0.045      0.300
 O3   N6 #20     C8     6    9    3    0     111.071      4.199      0.009      0.029      0.300
 N6   O3 #21     C12    9    6    1    0     108.454      1.958      0.009      0.014      0.300
 C12  O3 #21     N6     1    6    9    0     108.454      1.958      0.006      0.008      0.300
 O3   C12 #22    H8     6    1    5    0     110.210      1.633      0.006      0.010      0.436
 H8   C12 #22    O3     5    1    6    0     110.210      1.633      0.001      0.000      0.013
 O3   C12 #22    H9     6    1    5    0     108.415     -0.162      0.006     -0.001      0.436
 H9   C12 #22    O3     5    1    6    0     108.415     -0.162      0.000      0.000      0.013
 O3   C12 #22    H10    6    1    5    0     110.221      1.644      0.006      0.010      0.436
 H10  C12 #22    O3     5    1    6    0     110.221      1.644      0.001      0.000      0.013
 H8   C12 #22    H9     5    1    5    0     108.857      0.021      0.001      0.000      0.115
 H9   C12 #22    H8     5    1    5    0     108.857      0.021      0.000      0.000      0.115
 H8   C12 #22    H10    5    1    5    0     110.229      1.393      0.001      0.001      0.115
 H10  C12 #22    H8     5    1    5    0     110.229      1.393      0.001      0.001      0.115
 H9   C12 #22    H10    5    1    5    0     108.863      0.027      0.000      0.000      0.115
 H10  C12 #22    H9     5    1    5    0     108.863      0.027      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2589


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C2   C7 #11        65 39 63  3        -0.540       0.000      0.020
 N2   N1   C7   C2 #5         65 39  3 63         0.593       0.000      0.020
 C2   N1   C7   N2 #2         63 39  3 65        -0.639       0.000      0.020
 N2   N3   C1   O1 #10        65 82 64 32         0.601       0.000      0.000
 N2   N3   O1   C1 #4         65 82 32 64        -0.656       0.000      0.000
 C1   N3   O1   N2 #2         64 82 32 65         0.686       0.000      0.000
 N3   C1   C2   C6 #9         82 64 63 37         0.070       0.000      0.040
 N3   C1   C6   C2 #5         82 64 37 63        -0.088       0.000      0.040
 C2   C1   C6   N3 #3         63 64 37 82         0.079       0.000      0.040
 N1   C2   C1   C3 #6         39 63 64 37         0.168       0.000      0.010
 N1   C2   C3   C1 #4         39 63 37 64        -0.225       0.000      0.010
 C1   C2   C3   N1 #1         64 63 37 39         0.189       0.000      0.010
 C2   C3   C4   H1 #23        63 37 37  5         0.000       0.000      0.008
 C2   C3   H1   C4 #7         63 37  5 37         0.000       0.000      0.008
 C4   C3   H1   C2 #5         37 37  5 63         0.000       0.000      0.008
 C3   C4   C5   H2 #24        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #25        37 37 37  5         0.000       0.000      0.015
 C4   C5   H3   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H4 #26        64 37 37  5         0.000       0.000      0.012
 C1   C6   H4   C5 #8         64 37  5 37         0.000       0.000      0.012
 C5   C6   H4   C1 #4         37 37  5 64         0.000       0.000      0.012
 N1   C7   O2   C8 #13        39  3  7  3         0.678       0.001      0.130
 N1   C7   C8   O2 #12        39  3  3  7        -0.620       0.001      0.130
 O2   C7   C8   N1 #1          7  3  3 39         0.690       0.001      0.130
 C7   C8   C9   N6 #20         3  3 64  9        -1.136       0.004      0.130
 C7   C8   N6   C9 #14         3  3  9 64         1.183       0.004      0.130
 C9   C8   N6   C7 #11        64  3  9  3        -1.136       0.004      0.130
 C8   C9   C10  N4 #18         3 64 63 66        -0.311       0.000      0.040
 C8   C9   N4   C10 #15        3 64 66 63         0.294       0.000      0.040
 C10  C9   N4   C8 #13        63 64 66  3        -0.279       0.000      0.040
 C9   C10  S1   H5 #27        64 63 44  5         0.294       0.000      0.014
 C9   C10  H5   S1 #16        64 63  5 44        -0.352       0.000      0.014
 S1   C10  H5   C9 #14        44 63  5 64         0.323       0.000      0.014
 S1   C11  N4   N5 #19        44 63 66 40        -0.773       0.001      0.050
 S1   C11  N5   N4 #18        44 63 40 66         0.818       0.001      0.050
 N4   C11  N5   S1 #16        66 63 40 44        -0.833       0.001      0.050
 C11  N5   H6   H7 #29        63 40 28 28        36.668      -0.206     -0.007
 C11  N5   H7   H6 #28        63 40 28 28       -36.006      -0.199     -0.007
 H6   N5   H7   C11 #17       28 40 28 63        35.405      -0.192     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5795


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C1       39  65  82  64     0      -0.818     0.001   0.000   6.000   0.000
 N1   N2 #2      N3 #3      O1       39  65  82  32     0     179.891     0.000   0.000   6.000   0.000
 N1   C2 #5      C1 #4      N3       39  63  64  82     0       0.257     0.000   0.000   7.000   0.000
 N1   C2 #5      C1 #4      C6       39  63  64  37     0    -179.826     0.000   0.000   7.000   0.000
 N1   C2 #5      C3 #6      C4       39  63  37  37     0     179.782     0.000   0.000   7.000   0.000
 N1   C2 #5      C3 #6      H1       39  63  37   5     0      -0.185     0.000   0.000   7.000   0.000
 N1   C7 #11     C8 #13     C9       39   3   3  64     1      83.449     0.592   0.000   0.600   0.000
 N1   C7 #11     C8 #13     N6       39   3   3   9     1     -97.899     0.589   0.000   0.600   0.000
 N2   N1 #1      C2 #5      C1       65  39  63  64     0      -0.770     0.001   0.000   4.000   0.000
 N2   N1 #1      C2 #5      C3       65  39  63  37     0     179.464     0.000   0.000   4.000   0.000
 N2   N1 #1      C7 #11     O2       65  39   3   7     1    -178.054     0.006   0.000   5.500   0.000
 N2   N1 #1      C7 #11     C8       65  39   3   3     1       2.683     0.012   0.000   5.500   0.000
 N2   N3 #3      C1 #4      C2       65  82  64  63     0       0.356     0.000   0.000   6.000   0.000
 N2   N3 #3      C1 #4      C6       65  82  64  37     0    -179.552     0.000   0.000   6.000   0.000
 N3   N2 #2      N1 #1      C2       82  65  39  63     0       0.981     0.001   0.000   4.000   0.000
 N3   N2 #2      N1 #1      C7       82  65  39   3     0    -179.653     0.000   0.000   4.000   0.000
 N3   C1 #4      C2 #5      C3       82  64  63  37     0    -179.939     0.000   0.000   7.000   0.000
 N3   C1 #4      C6 #9      C5       82  64  37  37     0     179.887     0.000   0.000   7.000   0.000
 N3   C1 #4      C6 #9      H4       82  64  37   5     0      -0.098     0.000   0.000   7.000   0.000
 C1   C2 #5      N1 #1      C7       64  63  39   3     0     179.914     0.000   0.000   4.000   0.000
 C1   C2 #5      C3 #6      C4       64  63  37  37     0       0.045     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H1       64  63  37   5     0    -179.921     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      C4       64  37  37  37     0       0.012     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H3       64  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C2   N1 #1      C7 #11     O2       63  39   3   7     1       1.197     0.002   0.000   5.500   0.000
 C2   N1 #1      C7 #11     C8       63  39   3   3     1    -178.067     0.006   0.000   5.500   0.000
 C2   C1 #4      N3 #3      O1       63  64  82  32     0     179.614     0.000   0.000   6.000   0.000
 C2   C1 #4      C6 #9      C5       63  64  37  37     0      -0.008     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      H4       63  64  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       63  37  37  37     0      -0.041     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H2       63  37  37   5     0     179.992     0.000   0.000   7.000   0.000
 C3   C2 #5      N1 #1      C7       37  63  39   3     0       0.147     0.000   0.000   4.000   0.000
 C3   C2 #5      C1 #4      C6       37  63  64  37     0      -0.021     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.013     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H3       37  37  37   5     0    -179.978     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H4       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H1       37  37  37   5     0     179.925     0.000   0.000   7.000   0.000
 C6   C1 #4      N3 #3      O1       37  64  82  32     0      -0.293     0.000   0.000   6.000   0.000
 C6   C5 #8      C4 #7      H2       37  37  37   5     0     179.980     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10       3   3  64  63     1    -178.751     0.001   0.000   2.500   0.000
 C7   C8 #13     C9 #14     N4        3   3  64  66     1       0.888     0.001   0.000   2.500   0.000
 C7   C8 #13     N6 #20     O3        3   3   9   6     0       1.592     0.012   0.000  16.000   0.000
 O2   C7 #11     C8 #13     C9        7   3   3  64     1     -95.801     0.594   0.000   0.600   0.000
 O2   C7 #11     C8 #13     N6        7   3   3   9     1      82.851     0.591   0.000   0.600   0.000
 C8   C9 #14     C10 #15    S1        3  64  63  44     0     179.514     0.001   0.000   7.000   0.000
 C8   C9 #14     C10 #15    H5        3  64  63   5     0      -0.112     0.000   0.000   7.000   0.000
 C8   C9 #14     N4 #18     C11       3  64  66  63     0    -179.115     0.002   0.000   7.000   0.000
 C8   N6 #20     O3 #21     C12       3   9   6   1     0     179.888     0.000   0.000   3.600   0.000
 C9   C8 #13     N6 #20     O3       64   3   9   6     0    -179.757     0.000   0.000  16.000   0.000
 C9   C10 #15    S1 #16     C11      64  63  44  63     0      -0.218     0.000   0.000   7.000   0.000
 C9   N4 #18     C11 #17    S1       64  66  63  44     0      -0.742     0.001   0.000   7.000   0.000
 C9   N4 #18     C11 #17    N5       64  66  63  40     0    -179.819     0.000   0.000   7.000   0.000
 C10  C9 #14     C8 #13     N6       63  64   3   9     1       2.545     0.005   0.000   2.500   0.000
 C10  C9 #14     N4 #18     C11      63  64  66  63     0       0.562     0.001   0.000   7.000   0.000
 C10  S1 #16     C11 #17    N4       63  44  63  66     0       0.574     0.001   0.000   7.000   0.000
 C10  S1 #16     C11 #17    N5       63  44  63  40     0     179.667     0.000   0.000   7.000   0.000
 S1   C10 #15    C9 #14     N4       44  63  64  66     0      -0.145     0.000   0.000   7.000   0.000
 S1   C11 #17    N5 #19     H6       44  63  40  28     0     -21.956     0.503   0.000   3.600   0.000
 S1   C11 #17    N5 #19     H7       44  63  40  28     0    -160.510     0.401   0.000   3.600   0.000
 C11  S1 #16     C10 #15    H5       63  44  63   5     0     179.438     0.001   0.000   7.000   0.000
 N4   C9 #14     C8 #13     N6       66  64   3   9     1    -177.816     0.004   0.000   2.500   0.000
 N4   C9 #14     C10 #15    H5       66  64  63   5     0    -179.770     0.000   0.000   7.000   0.000
 N4   C11 #17    N5 #19     H6       66  63  40  28     0     157.067     0.547   0.000   3.600   0.000
 N4   C11 #17    N5 #19     H7       66  63  40  28     0      18.514     0.363   0.000   3.600   0.000
 N6   O3 #21     C12 #22    H8        9   6   1   5     0     -60.955     0.000   0.000   0.000   0.200
 N6   O3 #21     C12 #22    H9        9   6   1   5     0     179.995     0.000   0.000   0.000   0.200
 N6   O3 #21     C12 #22    H10       9   6   1   5     0      60.932     0.000   0.000   0.000   0.200
 H1   C3 #6      C4 #7      H2        5  37  37   5     0      -0.041     0.000   0.000   7.000   0.000
 H2   C4 #7      C5 #8      H3        5  37  37   5     0      -0.012     0.000   0.000   7.000   0.000
 H3   C5 #8      C6 #9      H4        5  37  37   5     0      -0.011     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.2405


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    49.875    23.298    55.314   -32.016    22.348     4.229

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      N2 #2       3.630   -0.010    0.269   -0.279    8.060  4.055  0.068 
 C3 #6      N3 #3       3.526    0.032    0.356   -0.323  -11.397  4.035  0.067 
 C4 #7      N1 #1       3.739   -0.034    0.215   -0.249   -5.527  4.095  0.069 
 C4 #7      N2 #2       4.568   -0.048    0.014   -0.062    8.565  4.055  0.068 
 C4 #7      N3 #3       4.081   -0.067    0.058   -0.125  -13.155  4.035  0.067 
 C4 #7      C1 #4       2.753    4.581    6.620   -2.040    1.093  4.193  0.068 
 C5 #8      N1 #1       4.113   -0.069    0.065   -0.134   -6.707  4.095  0.069 
 C5 #8      N2 #2       4.550   -0.049    0.015   -0.064    8.597  4.055  0.068 
 C5 #8      N3 #3       3.695   -0.036    0.202   -0.238  -10.882  4.035  0.067 
 C5 #8      C2 #5       2.772    4.288    6.239   -1.951    2.007  4.193  0.068 
 C6 #9      N1 #1       3.532    0.065    0.426   -0.361   -5.847  4.095  0.069 
 C6 #9      N2 #2       3.576    0.014    0.322   -0.308    8.180  4.055  0.068 
 C6 #9      C3 #6       2.854    3.218    4.840   -1.622    1.930  4.193  0.068 
 O1 #10     N1 #1       3.332    0.040    0.386   -0.346  -26.135  3.823  0.071 
 O1 #10     C2 #5       3.415    0.058    0.392   -0.334    6.897  3.955  0.064 
 O1 #10     C5 #8       4.372   -0.049    0.017   -0.067    7.131  3.955  0.064 
 O1 #10     C6 #9       3.004    0.845    1.609   -0.764    7.742  3.955  0.064 
 C7 #11     N3 #3       3.457    0.013    0.325   -0.312   44.864  3.915  0.069 
 C7 #11     C1 #4       3.555    0.047    0.383   -0.336   -3.280  4.095  0.067 
 C7 #11     C3 #6       3.208    0.559    1.211   -0.652   -6.638  4.095  0.067 
 C7 #11     C4 #7       4.576   -0.049    0.016   -0.065   -6.235  4.095  0.067 
 O2 #12     N2 #2       3.522   -0.061    0.138   -0.199   31.553  3.717  0.070 
 O2 #12     C1 #4       4.198   -0.052    0.025   -0.077    3.654  3.916  0.061 
 O2 #12     C2 #5       2.900    1.115    1.965   -0.850    7.295  3.916  0.061 
 O2 #12     C3 #6       3.064    0.520    1.118   -0.598    9.118  3.916  0.061 
 O2 #12     C4 #7       4.458   -0.041    0.011   -0.052    6.297  3.916  0.061 
 C8 #13     N2 #2       2.706    3.004    4.574   -1.570  -38.464  3.938  0.070 
 C8 #13     N3 #3       3.998   -0.068    0.053   -0.121   47.970  3.915  0.069 
 C8 #13     C1 #4       4.534   -0.051    0.018   -0.069   -3.184  4.095  0.067 
 C8 #13     C2 #5       3.757   -0.038    0.197   -0.235   -5.315  4.095  0.067 
 C8 #13     C3 #6       4.670   -0.044    0.012   -0.056   -5.657  4.095  0.067 
 C9 #14     N1 #1       3.237    0.500    1.133   -0.633    5.997  4.095  0.069 
 C9 #14     N2 #2       3.265    0.361    0.916   -0.555  -11.232  4.055  0.068 
 C9 #14     N3 #3       4.485   -0.050    0.017   -0.067   11.279  4.035  0.067 
 C9 #14     C2 #5       4.517   -0.057    0.026   -0.083   -1.556  4.193  0.068 
 C9 #14     O2 #12      3.357    0.072    0.404   -0.332   -5.884  3.916  0.061 
 C10 #15    N1 #1       4.500   -0.054    0.020   -0.074   -4.501  4.095  0.069 
 C10 #15    N2 #2       4.266   -0.062    0.035   -0.097    6.720  4.055  0.068 
 C10 #15    C7 #11      3.855   -0.055    0.143   -0.199   -4.062  4.095  0.067 
 S1 #16     C7 #11      5.043   -0.066    0.012   -0.077   -3.020  4.198  0.129 
 S1 #16     C8 #13      3.967   -0.110    0.265   -0.375   -2.659  4.198  0.129 
 C11 #17    N1 #1       4.579   -0.050    0.016   -0.066   18.582  4.095  0.069 
 C11 #17    N2 #2       4.545   -0.049    0.015   -0.064  -26.513  4.055  0.068 
 C11 #17    C7 #11      4.186   -0.065    0.050   -0.116   20.973  4.095  0.067 
 C11 #17    C8 #13      3.585    0.028    0.346   -0.318   16.969  4.095  0.067 
 N4 #18     N1 #1       3.351    0.026    0.352   -0.326  -30.943  3.823  0.069 
 N4 #18     N2 #2       3.521   -0.054    0.164   -0.219   41.738  3.767  0.070 
 N4 #18     C2 #5       4.367   -0.048    0.017   -0.066    6.442  3.955  0.063 
 N4 #18     C7 #11      2.885    0.955    1.780   -0.825  -27.773  3.823  0.067 
 N4 #18     O2 #12      3.511   -0.073    0.088   -0.161   30.048  3.559  0.074 
 N5 #19     C9 #14      3.506    0.057    0.408   -0.350   -8.742  4.055  0.068 
 N5 #19     C10 #15     3.736   -0.042    0.190   -0.232    6.397  4.055  0.068 
 N6 #20     N1 #1       3.291    0.129    0.553   -0.424  -21.435  3.892  0.071 
 N6 #20     N2 #2       3.378    0.021    0.353   -0.332   39.463  3.841  0.072 
 N6 #20     C2 #5       4.598   -0.043    0.011   -0.054    5.556  4.015  0.066 
 N6 #20     O2 #12      3.213    0.022    0.354   -0.332   22.320  3.655  0.072 
 N6 #20     C10 #15     2.884    1.758    2.885   -1.126    4.790  4.015  0.066 
 N6 #20     S1 #16      4.559   -0.097    0.034   -0.131    2.957  4.127  0.126 
 N6 #20     C11 #17     4.595   -0.043    0.011   -0.055  -16.949  4.015  0.066 
 N6 #20     N4 #18      3.643   -0.071    0.090   -0.161   19.556  3.709  0.071 
 O3 #21     N1 #1       3.319    0.034    0.370   -0.335  -11.991  3.799  0.070 
 O3 #21     N2 #2       3.610   -0.068    0.112   -0.180   15.631  3.742  0.071 
 O3 #21     C2 #5       4.391   -0.046    0.015   -0.061    2.460  3.936  0.063 
 O3 #21     C7 #11      2.619    2.790    4.269   -1.479  -11.723  3.799  0.067 
 O3 #21     O2 #12      3.123    0.008    0.343   -0.336   12.944  3.526  0.076 
 O3 #21     C9 #14      3.605   -0.034    0.189   -0.222   -2.088  3.936  0.063 
 O3 #21     C10 #15     4.279   -0.051    0.021   -0.072    1.831  3.936  0.063 
 C12 #22    C7 #11      4.041   -0.066    0.052   -0.119   13.159  3.961  0.068 
 C12 #22    C8 #13      3.463    0.032    0.357   -0.325   10.640  3.961  0.068 
 C12 #22    C9 #14      4.671   -0.043    0.011   -0.054    2.781  4.075  0.067 
 H1 #23     N1 #1       2.938    0.139    0.365   -0.225    7.009  3.633  0.028 
 H1 #23     C1 #4       3.416   -0.007    0.091   -0.097   -0.884  3.793  0.025 
 H1 #23     C5 #8       3.429   -0.008    0.086   -0.095   -1.611  3.793  0.025 
 H1 #23     C6 #9       3.941   -0.023    0.015   -0.038   -1.872  3.793  0.025 
 H1 #23     C7 #11      3.100    0.038    0.192   -0.154    9.156  3.633  0.027 
 H1 #23     O2 #12      2.546    0.348    0.721   -0.373  -10.935  3.280  0.036 
 H2 #24     C1 #4       3.842   -0.024    0.021   -0.045   -1.050  3.793  0.025 
 H2 #24     C2 #5       3.382   -0.001    0.102   -0.104   -1.650  3.793  0.025 
 H2 #24     C6 #9       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H2 #24     H1 #23      2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 H3 #25     C1 #4       3.378   -0.001    0.104   -0.105   -0.894  3.793  0.025 
 H3 #25     C2 #5       3.860   -0.024    0.020   -0.044   -1.931  3.793  0.025 
 H3 #25     C3 #6       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H3 #25     H2 #24      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H4 #26     N3 #3       2.859    0.142    0.380   -0.238   14.010  3.526  0.030 
 H4 #26     C2 #5       3.423   -0.007    0.088   -0.096   -1.631  3.793  0.025 
 H4 #26     C3 #6       3.940   -0.023    0.015   -0.038   -1.872  3.793  0.025 
 H4 #26     C4 #7       3.425   -0.008    0.088   -0.096   -1.612  3.793  0.025 
 H4 #26     O1 #10      2.889    0.040    0.227   -0.187  -10.729  3.368  0.034 
 H4 #26     H3 #25      2.499    0.045    0.177   -0.133    2.198  2.970  0.022 
 H5 #27     C8 #13      2.917    0.153    0.381   -0.228    6.748  3.633  0.027 
 H5 #27     C11 #17     3.479   -0.014    0.073   -0.086    4.892  3.793  0.025 
 H5 #27     N4 #18      3.375   -0.034    0.033   -0.066   -6.166  3.368  0.034 
 H5 #27     N6 #20      2.777    0.202    0.476   -0.274   -9.039  3.489  0.031 
 H6 #28     S1 #16      2.795   -0.030    0.030   -0.060   -2.801  2.793  0.030 
 H7 #29     N4 #18      2.521   -0.018    0.016   -0.034  -21.906  2.494  0.018 
 H8 #30     C8 #13      3.768   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H8 #30     N6 #20      2.559    0.645    1.108   -0.463    0.000  3.489  0.031 
 H9 #31     N6 #20      3.242   -0.022    0.078   -0.101    0.000  3.489  0.031 
 H10 #32    C8 #13      3.769   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H10 #32    N6 #20      2.559    0.645    1.109   -0.464    0.000  3.489  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUPTOZ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    S1 #2        15    S2 #3        15    C1 #4         2
 C2 #5         2    CL1 #6       12    CL2 #7       12    C3 #8         1
 H1 #9         5    C4 #10        1    CL3 #11      12    CL4 #12      12
 CL5 #13      12    C5 #14        1    H2 #15        5    C6 #16        1
 CL6 #17      12    CL7 #18      12    CL8 #19      12
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     S1 #2       S      S2 #3       S      C1 #4       C=C 
 C2 #5       C=C    CL1 #6      CL     CL2 #7      CL     C3 #8       CR  
 H1 #9       HC     C4 #10      CR     CL3 #11     CL     CL4 #12     CL  
 CL5 #13     CL     C5 #14      CR     H2 #15      HC     C6 #16      CR  
 CL6 #17     CL     CL7 #18     CL     CL8 #19     CL  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.560    S1 #2     -0.331    S2 #3     -0.331    C1 #4      0.202
 C2 #5      0.280    CL1 #6    -0.140    CL2 #7    -0.140    C3 #8      0.510
 H1 #9      0.000    C4 #10     0.870    CL3 #11   -0.290    CL4 #12   -0.290
 CL5 #13   -0.290    C5 #14     0.510    H2 #15     0.000    C6 #16     0.870
 CL6 #17   -0.290    CL7 #18   -0.290    CL8 #19   -0.290
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    S1 #2      0.000    S2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    CL1 #6     0.000    CL2 #7     0.000    C3 #8      0.000
 H1 #9      0.000    C4 #10     0.000    CL3 #11    0.000    CL4 #12    0.000
 CL5 #13    0.000    C5 #14     0.000    H2 #15     0.000    C6 #16     0.000
 CL6 #17    0.000    CL7 #18    0.000    CL8 #19    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    111.63852
 
 Bond Stretching          5.37165
 Angle Bending            9.32393
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.15546
 Bond Torsion
     Rotatable Bonds      0.31385
     Ring Bonds           3.43094
     Total Torsion        3.74478
 Nonbonded
     vdW Repulsion       57.73265
     vdW Attraction     -35.55437
     Net vdW             22.17828
 Electrostatic           71.17533
 
     RMS gradient =  5.27E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C3 #8          6    1     0      1.441    1.418    0.023     0.187     5.047
 O1 #1      C5 #14         6    1     0      1.441    1.418    0.023     0.187     5.047
 S1 #2      C1 #4         15    2     0      1.759    1.720    0.039     0.393     3.896
 S1 #2      C5 #14        15    1     0      1.840    1.805    0.035     0.234     2.893
 S2 #3      C1 #4         15    2     0      1.759    1.720    0.039     0.393     3.896
 S2 #3      C3 #8         15    1     0      1.840    1.805    0.035     0.235     2.893
 C1 #4      C2 #5          2    2     0      1.355    1.333    0.022     0.310     9.505
 C2 #5      CL1 #6         2   12     0      1.744    1.720    0.024     0.133     3.390
 C2 #5      CL2 #7         2   12     0      1.744    1.720    0.024     0.133     3.390
 C3 #8      H1 #9          1    5     0      1.098    1.093    0.005     0.009     4.766
 C3 #8      C4 #10         1    1     0      1.571    1.508    0.063     1.059     4.258
 C4 #10     CL3 #11        1   12     0      1.807    1.773    0.034     0.236     2.974
 C4 #10     CL4 #12        1   12     0      1.798    1.773    0.025     0.125     2.974
 C4 #10     CL5 #13        1   12     0      1.801    1.773    0.028     0.154     2.974
 C5 #14     H2 #15         1    5     0      1.098    1.093    0.005     0.009     4.766
 C5 #14     C6 #16         1    1     0      1.571    1.508    0.063     1.061     4.258
 C6 #16     CL6 #17        1   12     0      1.807    1.773    0.034     0.236     2.974
 C6 #16     CL7 #18        1   12     0      1.798    1.773    0.025     0.124     2.974
 C6 #16     CL8 #19        1   12     0      1.801    1.773    0.028     0.154     2.974

      TOTAL BOND STRAIN ENERGY =     5.3717


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   O1 #1      C5     1    6    1    0     118.227    106.926     11.301      3.087      1.197
 C1   S1 #2      C5     2   15    1    0      99.896     97.853      2.043      0.119      1.321
 C1   S2 #3      C3     2   15    1    0      99.896     97.853      2.043      0.119      1.321
 S1   C1 #4      S2    15    2   15    0     117.593    123.027     -5.434      0.669      0.996
 S1   C1 #4      C2    15    2    2    0     121.204    121.553     -0.349      0.002      0.931
 S2   C1 #4      C2    15    2    2    0     121.203    121.553     -0.350      0.003      0.931
 C1   C2 #5      CL1    2    2   12    0     123.280    120.132      3.148      0.198      0.931
 C1   C2 #5      CL2    2    2   12    0     123.280    120.132      3.148      0.198      0.931
 CL1  C2 #5      CL2   12    2   12    0     113.440    119.105     -5.665      0.740      1.012
 O1   C3 #8      S2     6    1   15    0     112.717    112.012      0.705      0.014      1.273
 O1   C3 #8      H1     6    1    5    0     106.946    108.577     -1.631      0.046      0.781
 O1   C3 #8      C4     6    1    1    0     109.828    108.133      1.695      0.062      0.992
 S2   C3 #8      H1    15    1    5    0     107.073    109.609     -2.536      0.083      0.576
 S2   C3 #8      C4    15    1    1    0     113.443    107.397      6.046      0.570      0.743
 H1   C3 #8      C4     5    1    1    0     106.385    110.549     -4.164      0.249      0.636
 C3   C4 #10     CL3    1    1   12    0     109.839    108.679      1.160      0.031      1.056
 C3   C4 #10     CL4    1    1   12    0     111.866    108.679      3.187      0.230      1.056
 C3   C4 #10     CL5    1    1   12    0     111.774    108.679      3.095      0.217      1.056
 CL3  C4 #10     CL4   12    1   12    0     107.598    110.422     -2.824      0.195      1.096
 CL3  C4 #10     CL5   12    1   12    0     106.728    110.422     -3.694      0.336      1.096
 CL4  C4 #10     CL5   12    1   12    0     108.820    110.422     -1.602      0.062      1.096
 O1   C5 #14     S1     6    1   15    0     112.717    112.012      0.705      0.014      1.273
 O1   C5 #14     H2     6    1    5    0     106.946    108.577     -1.631      0.046      0.781
 O1   C5 #14     C6     6    1    1    0     109.826    108.133      1.693      0.062      0.992
 S1   C5 #14     H2    15    1    5    0     107.074    109.609     -2.535      0.083      0.576
 S1   C5 #14     C6    15    1    1    0     113.444    107.397      6.047      0.570      0.743
 H2   C5 #14     C6     5    1    1    0     106.385    110.549     -4.164      0.249      0.636
 C5   C6 #16     CL6    1    1   12    0     109.839    108.679      1.160      0.031      1.056
 C5   C6 #16     CL7    1    1   12    0     111.865    108.679      3.186      0.230      1.056
 C5   C6 #16     CL8    1    1   12    0     111.770    108.679      3.091      0.216      1.056
 CL6  C6 #16     CL7   12    1   12    0     107.599    110.422     -2.823      0.195      1.096
 CL6  C6 #16     CL8   12    1   12    0     106.731    110.422     -3.691      0.336      1.096
 CL7  C6 #16     CL8   12    1   12    0     108.821    110.422     -1.601      0.062      1.096

     TOTAL ANGLE STRAIN ENERGY =     9.3239


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   O1 #1      C5     1    6    1    0     118.227     11.301      0.023      0.204      0.309
 C5   O1 #1      C3     1    6    1    0     118.227     11.301      0.023      0.204      0.309
 C1   S1 #2      C5     2   15    1    0      99.896      2.043      0.039      0.060      0.300
 C5   S1 #2      C1     1   15    2    0      99.896      2.043      0.035      0.053      0.300
 C1   S2 #3      C3     2   15    1    0      99.896      2.043      0.039      0.060      0.300
 C3   S2 #3      C1     1   15    2    0      99.896      2.043      0.035      0.053      0.300
 S1   C1 #4      S2    15    2   15    0     117.593     -5.434      0.039     -0.265      0.500
 S2   C1 #4      S1    15    2   15    0     117.593     -5.434      0.039     -0.265      0.500
 S1   C1 #4      C2    15    2    2    0     121.204     -0.349      0.039     -0.017      0.500
 C2   C1 #4      S1     2    2   15    0     121.204     -0.349      0.022     -0.006      0.300
 S2   C1 #4      C2    15    2    2    0     121.203     -0.350      0.039     -0.017      0.500
 C2   C1 #4      S2     2    2   15    0     121.203     -0.350      0.022     -0.006      0.300
 C1   C2 #5      CL1    2    2   12    0     123.280      3.148      0.022      0.052      0.300
 CL1  C2 #5      C1    12    2    2    0     123.280      3.148      0.024      0.095      0.500
 C1   C2 #5      CL2    2    2   12    0     123.280      3.148      0.022      0.052      0.300
 CL2  C2 #5      C1    12    2    2    0     123.280      3.148      0.024      0.095      0.500
 CL1  C2 #5      CL2   12    2   12    0     113.440     -5.665      0.024     -0.170      0.500
 CL2  C2 #5      CL1   12    2   12    0     113.440     -5.665      0.024     -0.170      0.500
 O1   C3 #8      S2     6    1   15    0     112.717      0.705      0.023      0.012      0.300
 S2   C3 #8      O1    15    1    6    0     112.717      0.705      0.035      0.031      0.500
 O1   C3 #8      H1     6    1    5    0     106.946     -1.631      0.023     -0.041      0.436
 H1   C3 #8      O1     5    1    6    0     106.946     -1.631      0.005      0.000      0.013
 O1   C3 #8      C4     6    1    1    0     109.828      1.695      0.023      0.041      0.417
 C4   C3 #8      O1     1    1    6    0     109.828      1.695      0.063      0.046      0.173
 S2   C3 #8      H1    15    1    5    0     107.073     -2.536      0.035     -0.056      0.255
 H1   C3 #8      S2     5    1   15    0     107.073     -2.536      0.005     -0.001      0.018
 S2   C3 #8      C4    15    1    1    0     113.443      6.046      0.035      0.115      0.217
 C4   C3 #8      S2     1    1   15    0     113.443      6.046      0.063      0.132      0.139
 H1   C3 #8      C4     5    1    1    0     106.385     -4.164      0.005     -0.004      0.070
 C4   C3 #8      H1     1    1    5    0     106.385     -4.164      0.063     -0.148      0.227
 C3   C4 #10     CL3    1    1   12    0     109.839      1.160      0.063      0.032      0.176
 CL3  C4 #10     C3    12    1    1    0     109.839      1.160      0.034      0.039      0.386
 C3   C4 #10     CL4    1    1   12    0     111.866      3.187      0.063      0.088      0.176
 CL4  C4 #10     C3    12    1    1    0     111.866      3.187      0.025      0.076      0.386
 C3   C4 #10     CL5    1    1   12    0     111.774      3.095      0.063      0.086      0.176
 CL5  C4 #10     C3    12    1    1    0     111.774      3.095      0.028      0.083      0.386
 CL3  C4 #10     CL4   12    1   12    0     107.598     -2.824      0.034     -0.124      0.508
 CL4  C4 #10     CL3   12    1   12    0     107.598     -2.824      0.025     -0.089      0.508
 CL3  C4 #10     CL5   12    1   12    0     106.728     -3.694      0.034     -0.162      0.508
 CL5  C4 #10     CL3   12    1   12    0     106.728     -3.694      0.028     -0.130      0.508
 CL4  C4 #10     CL5   12    1   12    0     108.820     -1.602      0.025     -0.051      0.508
 CL5  C4 #10     CL4   12    1   12    0     108.820     -1.602      0.028     -0.056      0.508
 O1   C5 #14     S1     6    1   15    0     112.717      0.705      0.023      0.012      0.300
 S1   C5 #14     O1    15    1    6    0     112.717      0.705      0.035      0.031      0.500
 O1   C5 #14     H2     6    1    5    0     106.946     -1.631      0.023     -0.041      0.436
 H2   C5 #14     O1     5    1    6    0     106.946     -1.631      0.005      0.000      0.013
 O1   C5 #14     C6     6    1    1    0     109.826      1.693      0.023      0.041      0.417
 C6   C5 #14     O1     1    1    6    0     109.826      1.693      0.063      0.046      0.173
 S1   C5 #14     H2    15    1    5    0     107.074     -2.535      0.035     -0.056      0.255
 H2   C5 #14     S1     5    1   15    0     107.074     -2.535      0.005     -0.001      0.018
 S1   C5 #14     C6    15    1    1    0     113.444      6.047      0.035      0.114      0.217
 C6   C5 #14     S1     1    1   15    0     113.444      6.047      0.063      0.132      0.139
 H2   C5 #14     C6     5    1    1    0     106.385     -4.164      0.005     -0.004      0.070
 C6   C5 #14     H2     1    1    5    0     106.385     -4.164      0.063     -0.149      0.227
 C5   C6 #16     CL6    1    1   12    0     109.839      1.160      0.063      0.032      0.176
 CL6  C6 #16     C5    12    1    1    0     109.839      1.160      0.034      0.039      0.386
 C5   C6 #16     CL7    1    1   12    0     111.865      3.186      0.063      0.088      0.176
 CL7  C6 #16     C5    12    1    1    0     111.865      3.186      0.025      0.076      0.386
 C5   C6 #16     CL8    1    1   12    0     111.770      3.091      0.063      0.086      0.176
 CL8  C6 #16     C5    12    1    1    0     111.770      3.091      0.028      0.083      0.386
 CL6  C6 #16     CL7   12    1   12    0     107.599     -2.823      0.034     -0.124      0.508
 CL7  C6 #16     CL6   12    1   12    0     107.599     -2.823      0.025     -0.089      0.508
 CL6  C6 #16     CL8   12    1   12    0     106.731     -3.691      0.034     -0.162      0.508
 CL8  C6 #16     CL6   12    1   12    0     106.731     -3.691      0.028     -0.130      0.508
 CL7  C6 #16     CL8   12    1   12    0     108.821     -1.601      0.025     -0.050      0.508
 CL8  C6 #16     CL7   12    1   12    0     108.821     -1.601      0.028     -0.056      0.508

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1555


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   C2 #5         15  2 15  2         0.000       0.000      0.020
 S1   C1   C2   S2 #3         15  2  2 15         0.000       0.000      0.020
 S2   C1   C2   S1 #2         15  2  2 15         0.000       0.000      0.020
 C1   C2   CL1  CL2 #7         2  2 12 12         0.000       0.000      0.020
 C1   C2   CL2  CL1 #6         2  2 12 12         0.000       0.000      0.020
 CL1  C2   CL2  C1 #4         12  2 12  2         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C3 #8      S2 #3      C1        6   1  15   2     0      66.986     0.013   0.000   0.000   0.400
 O1   C3 #8      C4 #10     CL3       6   1   1  12     0     -56.175     0.003   0.000   0.000   0.300
 O1   C3 #8      C4 #10     CL4       6   1   1  12     0      63.238     0.002   0.000   0.000   0.300
 O1   C3 #8      C4 #10     CL5       6   1   1  12     0    -174.445     0.006   0.000   0.000   0.300
 O1   C5 #14     S1 #2      C1        6   1  15   2     0      66.987     0.013   0.000   0.000   0.400
 O1   C5 #14     C6 #16     CL6       6   1   1  12     0     -56.175     0.003   0.000   0.000   0.300
 O1   C5 #14     C6 #16     CL7       6   1   1  12     0      63.239     0.002   0.000   0.000   0.300
 O1   C5 #14     C6 #16     CL8       6   1   1  12     0    -174.445     0.006   0.000   0.000   0.300
 S1   C1 #4      S2 #3      C3       15   2  15   1     0     -26.539     0.284   0.000   1.423   0.000
 S1   C1 #4      C2 #5      CL1      15   2   2  12     0      -0.164     0.000   0.000  12.000   0.000
 S1   C1 #4      C2 #5      CL2      15   2   2  12     0     179.836     0.000   0.000  12.000   0.000
 S1   C5 #14     O1 #1      C3       15   1   6   1     0     -35.481     0.072   0.000   0.000   0.200
 S1   C5 #14     C6 #16     CL6      15   1   1  12     0     176.683     0.002   0.000   0.000   0.300
 S1   C5 #14     C6 #16     CL7      15   1   1  12     0     -63.903     0.003   0.000   0.000   0.300
 S1   C5 #14     C6 #16     CL8      15   1   1  12     0      58.412     0.001   0.000   0.000   0.300
 S2   C1 #4      S1 #2      C5       15   2  15   1     0     -26.539     0.284   0.000   1.423   0.000
 S2   C1 #4      C2 #5      CL1      15   2   2  12     0     179.836     0.000   0.000  12.000   0.000
 S2   C1 #4      C2 #5      CL2      15   2   2  12     0      -0.164     0.000   0.000  12.000   0.000
 S2   C3 #8      O1 #1      C5       15   1   6   1     0     -35.480     0.072   0.000   0.000   0.200
 S2   C3 #8      C4 #10     CL3      15   1   1  12     0     176.682     0.002   0.000   0.000   0.300
 S2   C3 #8      C4 #10     CL4      15   1   1  12     0     -63.904     0.003   0.000   0.000   0.300
 S2   C3 #8      C4 #10     CL5      15   1   1  12     0      58.413     0.001   0.000   0.000   0.300
 C1   S1 #2      C5 #14     H2        2  15   1   5     0     -50.345     0.025   0.000   0.000   0.400
 C1   S1 #2      C5 #14     C6        2  15   1   1     0    -167.399     0.042   0.000   0.000   0.400
 C1   S2 #3      C3 #8      H1        2  15   1   5     0     -50.345     0.025   0.000   0.000   0.400
 C1   S2 #3      C3 #8      C4        2  15   1   1     0    -167.399     0.042   0.000   0.000   0.400
 C2   C1 #4      S1 #2      C5        2   2  15   1     0     153.461     0.284   0.000   1.423   0.000
 C2   C1 #4      S2 #3      C3        2   2  15   1     0     153.461     0.284   0.000   1.423   0.000
 C3   O1 #1      C5 #14     H2        1   6   1   5     0      81.926     0.806   0.571   0.319   0.570
 C3   O1 #1      C5 #14     C6        1   6   1   1     0    -163.029     0.189  -0.681   0.755   0.755
 H1   C3 #8      O1 #1      C5        5   1   6   1     0      81.926     0.806   0.571   0.319   0.570
 H1   C3 #8      C4 #10     CL3       5   1   1  12     0      59.227     0.068   0.678  -0.602   0.398
 H1   C3 #8      C4 #10     CL4       5   1   1  12     0     178.640     0.000   0.678  -0.602   0.398
 H1   C3 #8      C4 #10     CL5       5   1   1  12     0     -59.042     0.071   0.678  -0.602   0.398
 C4   C3 #8      O1 #1      C5        1   1   6   1     0    -163.028     0.189  -0.681   0.755   0.755
 H2   C5 #14     C6 #16     CL6       5   1   1  12     0      59.227     0.068   0.678  -0.602   0.398
 H2   C5 #14     C6 #16     CL7       5   1   1  12     0     178.641     0.000   0.678  -0.602   0.398
 H2   C5 #14     C6 #16     CL8       5   1   1  12     0     -59.044     0.071   0.678  -0.602   0.398

   TOTAL TORSION STRAIN ENERGY =     3.7448


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    93.667    22.178    57.733   -35.554    71.175     0.314

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      O1 #1       3.202    0.275    0.754   -0.479   -8.664  3.936  0.063 
 CL1 #6     S1 #2       3.223    3.458    6.603   -3.145    3.526  4.240  0.266 
 CL1 #6     S2 #3       4.378   -0.255    0.177   -0.432    2.607  4.240  0.266 
 CL2 #7     S1 #2       4.378   -0.255    0.177   -0.432    2.607  4.240  0.266 
 CL2 #7     S2 #3       3.223    3.458    6.603   -3.145    3.526  4.240  0.266 
 C3 #8      S1 #2       3.002    3.405    5.584   -2.178  -13.777  4.180  0.128 
 C3 #8      C2 #5       4.012   -0.066    0.081   -0.147    8.755  4.075  0.067 
 C3 #8      CL2 #7      4.869   -0.066    0.011   -0.077   -4.820  4.017  0.136 
 H1 #9      S1 #2       2.865    0.986    1.672   -0.686    0.000  3.929  0.044 
 H1 #9      C1 #4       2.803    0.463    0.811   -0.348    0.000  3.793  0.025 
 H1 #9      C2 #5       3.946   -0.023    0.015   -0.038    0.000  3.793  0.025 
 C4 #10     S1 #2       4.567   -0.103    0.041   -0.143  -20.713  4.180  0.128 
 C4 #10     C1 #4       4.196   -0.064    0.046   -0.110   10.308  4.075  0.067 
 CL3 #11    O1 #1       3.051    0.986    2.212   -1.226   13.045  3.866  0.132 
 CL3 #11    S1 #2       5.356   -0.102    0.012   -0.114    5.896  4.240  0.266 
 CL3 #11    S2 #3       4.469   -0.242    0.135   -0.377    5.290  4.240  0.266 
 CL3 #11    H1 #9       2.896    0.471    0.998   -0.527    0.000  3.713  0.053 
 CL4 #12    O1 #1       3.167    0.504    1.466   -0.963   12.572  3.866  0.132 
 CL4 #12    S2 #3       3.462    1.085    3.071   -1.985    6.806  4.240  0.266 
 CL4 #12    C1 #4       5.039   -0.065    0.010   -0.075   -3.822  4.142  0.136 
 CL4 #12    H1 #9       3.730   -0.052    0.050   -0.102    0.000  3.713  0.053 
 CL5 #13    O1 #1       4.072   -0.120    0.067   -0.187    9.811  3.866  0.132 
 CL5 #13    S2 #3       3.393    1.576    3.839   -2.263    6.944  4.240  0.266 
 CL5 #13    C1 #4       4.777   -0.086    0.021   -0.107   -4.030  4.142  0.136 
 CL5 #13    H1 #9       2.930    0.391    0.879   -0.488    0.000  3.713  0.053 
 C5 #14     S2 #3       3.002    3.405    5.584   -2.178  -13.777  4.180  0.128 
 C5 #14     C2 #5       4.012   -0.066    0.081   -0.147    8.755  4.075  0.067 
 C5 #14     CL1 #6      4.869   -0.066    0.011   -0.077   -4.820  4.017  0.136 
 C5 #14     H1 #9       2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 C5 #14     C4 #10      3.799   -0.065    0.107   -0.171   28.707  3.938  0.068 
 C5 #14     CL3 #11     4.468   -0.101    0.034   -0.135  -10.871  4.017  0.136 
 C5 #14     CL4 #12     4.333   -0.114    0.051   -0.165  -11.204  4.017  0.136 
 H2 #15     S2 #3       2.865    0.986    1.672   -0.686    0.000  3.929  0.044 
 H2 #15     C1 #4       2.803    0.463    0.811   -0.348    0.000  3.793  0.025 
 H2 #15     C2 #5       3.946   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H2 #15     C3 #8       2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 C6 #16     S2 #3       4.567   -0.103    0.041   -0.143  -20.713  4.180  0.128 
 C6 #16     C1 #4       4.196   -0.064    0.046   -0.110   10.308  4.075  0.067 
 C6 #16     C3 #8       3.800   -0.065    0.107   -0.171   28.706  3.938  0.068 
 CL6 #17    O1 #1       3.051    0.986    2.211   -1.226   13.045  3.866  0.132 
 CL6 #17    S1 #2       4.469   -0.242    0.135   -0.377    5.290  4.240  0.266 
 CL6 #17    S2 #3       5.356   -0.102    0.012   -0.114    5.896  4.240  0.266 
 CL6 #17    C3 #8       4.468   -0.101    0.034   -0.135  -10.871  4.017  0.136 
 CL6 #17    CL3 #11     5.144   -0.108    0.013   -0.122    5.377  4.089  0.276 
 CL6 #17    CL4 #12     4.997   -0.128    0.020   -0.147    5.533  4.089  0.276 
 CL6 #17    H2 #15      2.896    0.471    0.997   -0.527    0.000  3.713  0.053 
 CL7 #18    O1 #1       3.167    0.504    1.466   -0.963   12.572  3.866  0.132 
 CL7 #18    S1 #2       3.462    1.085    3.070   -1.985    6.806  4.240  0.266 
 CL7 #18    C1 #4       5.039   -0.065    0.010   -0.075   -3.822  4.142  0.136 
 CL7 #18    C3 #8       4.333   -0.114    0.051   -0.165  -11.204  4.017  0.136 
 CL7 #18    CL3 #11     4.997   -0.128    0.020   -0.147    5.533  4.089  0.276 
 CL7 #18    H2 #15      3.730   -0.052    0.050   -0.102    0.000  3.713  0.053 
 CL8 #19    O1 #1       4.072   -0.120    0.067   -0.187    9.811  3.866  0.132 
 CL8 #19    S1 #2       3.393    1.577    3.839   -2.263    6.944  4.240  0.266 
 CL8 #19    C1 #4       4.777   -0.086    0.021   -0.107   -4.030  4.142  0.136 
 CL8 #19    H2 #15      2.930    0.391    0.879   -0.488    0.000  3.713  0.053 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUPZEV

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         7    C1 #4        20
 C2 #5         2    C3 #6         2    C4 #7         1    C5 #8        20
 C6 #9        20    C7 #10       20    C8 #11        3    C9 #12        1
 C10 #13       1    C11 #14       1    C12 #15       1    H1 #16       21
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5    H16 #31       5    H17 #32       5
 H18 #33       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OC=O   O3 #3       O=CO   C1 #4       CR4R
 C2 #5       C=C    C3 #6       C=C    C4 #7       CR     C5 #8       CR4R
 C6 #9       CR4R   C7 #10      CR4R   C8 #11      COO    C9 #12      CR  
 C10 #13     CR     C11 #14     CR     C12 #15     CR     H1 #16      HOR 
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC     H16 #31     HC     H17 #32     HC  
 H18 #33     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.658    O2 #2     -0.408    O3 #3     -0.570    C1 #4      0.374
 C2 #5     -0.254    C3 #6     -0.288    C4 #7      0.138    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.258    C8 #11     0.659    C9 #12     0.061
 C10 #13    0.138    C11 #14    0.000    C12 #15    0.000    H1 #16     0.400
 H2 #17     0.150    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     24.61971
 
 Bond Stretching          2.92134
 Angle Bending            9.28989
 Out-of-Plane Bending     0.01768
 Stretch-Bend            -0.93308
 Bond Torsion
     Rotatable Bonds     -1.80598
     Ring Bonds           4.56324
     Total Torsion        2.75726
 Nonbonded
     vdW Repulsion       45.59929
     vdW Attraction     -32.05940
     Net vdW             13.53989
 Electrostatic           -2.97327
 
     RMS gradient =  2.99E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4          6   20     0      1.447    1.433    0.014     0.073     5.623
 O1 #1      H1 #16         6   21     0      0.973    0.972    0.001     0.000     7.794
 O2 #2      C7 #10         6   20     0      1.449    1.433    0.016     0.098     5.623
 O2 #2      C8 #11         6    3     0      1.360    1.355    0.005     0.011     5.801
 O3 #3      C8 #11         7    3     0      1.222    1.222    0.000     0.000    12.950
 C1 #4      C2 #5         20    2     0      1.495    1.465    0.030     0.284     4.593
 C1 #4      C5 #8         20   20     0      1.561    1.526    0.035     0.307     3.663
 C1 #4      C7 #10        20   20     0      1.564    1.526    0.038     0.357     3.663
 C2 #5      C3 #6          2    2     0      1.340    1.333    0.007     0.030     9.505
 C2 #5      C10 #13        2    1     0      1.486    1.482    0.004     0.006     4.539
 C3 #6      C4 #7          2    1     0      1.497    1.482    0.015     0.067     4.539
 C3 #6      H2 #17         2    5     0      1.083    1.083    0.000     0.000     5.170
 C4 #7      C5 #8          1   20     0      1.534    1.504    0.030     0.279     4.650
 C4 #7      H3 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #7      H4 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      C6 #9         20   20     0      1.571    1.526    0.045     0.490     3.663
 C5 #8      H5 #20        20    5     0      1.098    1.093    0.005     0.010     4.852
 C6 #9      C7 #10        20   20     0      1.565    1.526    0.039     0.374     3.663
 C6 #9      C11 #14       20    1     0      1.533    1.504    0.029     0.268     4.650
 C6 #9      C12 #15       20    1     0      1.531    1.504    0.027     0.223     4.650
 C7 #10     H6 #21        20    5     0      1.101    1.093    0.008     0.021     4.852
 C8 #11     C9 #12         3    1     0      1.498    1.492    0.006     0.010     4.190
 C9 #12     H7 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #12     H8 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #12     H9 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #13    H10 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H11 #26        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #13    H12 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #14    H13 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #14    H14 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #14    H15 #30        1    5     0      1.096    1.093    0.003     0.002     4.766
 C12 #15    H16 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #15    H17 #32        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #15    H18 #33        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.9213


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H1    20    6   21    0     104.430    104.587     -0.157      0.001      0.944
 C7   O2 #2      C8    20    6    3    0     115.318    111.381      3.937      0.456      1.379
 O1   C1 #4      C2     6   20    2    0     112.724    115.851     -3.127      0.250      1.139
 O1   C1 #4      C5     6   20   20    0     114.514    116.117     -1.603      0.063      1.109
 O1   C1 #4      C7     6   20   20    0     114.902    116.117     -1.215      0.036      1.109
 C2   C1 #4      C5     2   20   20    0     104.861    114.138     -9.277      1.870      0.931
 C2   C1 #4      C7     2   20   20    0     117.791    114.138      3.653      0.265      0.931
 C5   C1 #4      C7    20   20   20    4      89.404     90.294     -0.890      0.020      1.149
 C1   C2 #5      C3    20    2    2    0     110.481    117.784     -7.303      1.144      0.931
 C1   C2 #5      C10   20    2    1    0     121.896    118.310      3.586      0.242      0.880
 C3   C2 #5      C10    2    2    1    0     127.541    122.141      5.400      0.413      0.672
 C2   C3 #6      C4     2    2    1    0     113.373    122.141     -8.768      1.202      0.672
 C2   C3 #6      H2     2    2    5    0     124.290    121.004      3.286      0.124      0.535
 C4   C3 #6      H2     1    2    5    0     122.337    120.108      2.229      0.048      0.446
 C3   C4 #7      C5     2    1   20    0     104.162    107.448     -3.286      0.255      1.053
 C3   C4 #7      H3     2    1    5    0     111.996    110.292      1.704      0.040      0.632
 C3   C4 #7      H4     2    1    5    0     109.265    110.292     -1.027      0.015      0.632
 C5   C4 #7      H3    20    1    5    0     112.317    111.000      1.317      0.027      0.706
 C5   C4 #7      H4    20    1    5    0     110.749    111.000     -0.251      0.001      0.706
 H3   C4 #7      H4     5    1    5    0     108.307    108.836     -0.529      0.003      0.516
 C1   C5 #8      C4    20   20    1    0     105.096    113.313     -8.217      0.786      0.502
 C1   C5 #8      C6    20   20   20    4      89.829     90.294     -0.465      0.005      1.149
 C1   C5 #8      H5    20   20    5    0     113.669    113.940     -0.271      0.001      0.564
 C4   C5 #8      C6     1   20   20    0     121.369    113.313      8.056      0.674      0.502
 C4   C5 #8      H5     1   20    5    0     111.124    114.057     -2.933      0.080      0.417
 C6   C5 #8      H5    20   20    5    0     113.483    113.940     -0.457      0.003      0.564
 C5   C6 #9      C7    20   20   20    4      89.020     90.294     -1.274      0.041      1.149
 C5   C6 #9      C11   20   20    1    0     111.356    113.313     -1.957      0.043      0.502
 C5   C6 #9      C12   20   20    1    0     116.897    113.313      3.584      0.138      0.502
 C7   C6 #9      C11   20   20    1    0     112.844    113.313     -0.469      0.002      0.502
 C7   C6 #9      C12   20   20    1    0     115.299    113.313      1.986      0.043      0.502
 C11  C6 #9      C12    1   20    1    0     110.078    113.131     -3.053      0.197      0.943
 O2   C7 #10     C1     6   20   20    0     116.519    116.117      0.402      0.004      1.109
 O2   C7 #10     C6     6   20   20    0     117.698    116.117      1.581      0.060      1.109
 O2   C7 #10     H6     6   20    5    0     109.502    111.352     -1.850      0.062      0.818
 C1   C7 #10     C6    20   20   20    4      89.943     90.294     -0.351      0.003      1.149
 C1   C7 #10     H6    20   20    5    0     108.984    113.940     -4.956      0.314      0.564
 C6   C7 #10     H6    20   20    5    0     112.873    113.940     -1.067      0.014      0.564
 O2   C8 #11     O3     6    3    7    0     125.721    124.425      1.296      0.042      1.155
 O2   C8 #11     C9     6    3    1    0     109.851    109.716      0.135      0.000      1.043
 O3   C8 #11     C9     7    3    1    0     124.426    124.410      0.016      0.000      0.938
 C8   C9 #12     H7     3    1    5    0     109.843    108.385      1.458      0.030      0.650
 C8   C9 #12     H8     3    1    5    0     109.359    108.385      0.974      0.013      0.650
 C8   C9 #12     H9     3    1    5    0     109.780    108.385      1.395      0.027      0.650
 H7   C9 #12     H8     5    1    5    0     108.513    108.836     -0.323      0.001      0.516
 H7   C9 #12     H9     5    1    5    0     110.643    108.836      1.807      0.036      0.516
 H8   C9 #12     H9     5    1    5    0     108.671    108.836     -0.165      0.000      0.516
 C2   C10 #13    H10    2    1    5    0     111.317    110.292      1.025      0.014      0.632
 C2   C10 #13    H11    2    1    5    0     111.052    110.292      0.760      0.008      0.632
 C2   C10 #13    H12    2    1    5    0     110.552    110.292      0.261      0.001      0.632
 H10  C10 #13    H11    5    1    5    0     107.691    108.836     -1.145      0.015      0.516
 H10  C10 #13    H12    5    1    5    0     107.696    108.836     -1.140      0.015      0.516
 H11  C10 #13    H12    5    1    5    0     108.397    108.836     -0.439      0.002      0.516
 C6   C11 #14    H13   20    1    5    0     111.069    111.000      0.069      0.000      0.706
 C6   C11 #14    H14   20    1    5    0     110.734    111.000     -0.266      0.001      0.706
 C6   C11 #14    H15   20    1    5    0     111.680    111.000      0.680      0.007      0.706
 H13  C11 #14    H14    5    1    5    0     107.931    108.836     -0.905      0.009      0.516
 H13  C11 #14    H15    5    1    5    0     107.609    108.836     -1.227      0.017      0.516
 H14  C11 #14    H15    5    1    5    0     107.649    108.836     -1.187      0.016      0.516
 C6   C12 #15    H16   20    1    5    0     112.272    111.000      1.272      0.025      0.706
 C6   C12 #15    H17   20    1    5    0     110.955    111.000     -0.045      0.000      0.706
 C6   C12 #15    H18   20    1    5    0     110.871    111.000     -0.129      0.000      0.706
 H16  C12 #15    H17    5    1    5    0     107.274    108.836     -1.562      0.028      0.516
 H16  C12 #15    H18    5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 H17  C12 #15    H18    5    1    5    0     107.346    108.836     -1.490      0.025      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.2899


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H1    20    6   21    0     104.430     -0.157      0.014     -0.002      0.300
 H1   O1 #1      C1    21    6   20    0     104.430     -0.157      0.001      0.000      0.100
 C7   O2 #2      C8    20    6    3    0     115.318      3.937      0.016      0.047      0.300
 C8   O2 #2      C7     3    6   20    0     115.318      3.937      0.005      0.015      0.300
 O1   C1 #4      C2     6   20    2    0     112.724     -3.127      0.014     -0.032      0.300
 C2   C1 #4      O1     2   20    6    0     112.724     -3.127      0.030     -0.071      0.300
 O1   C1 #4      C5     6   20   20    0     114.514     -1.603      0.014     -0.016      0.300
 C5   C1 #4      O1    20   20    6    0     114.514     -1.603      0.035     -0.043      0.300
 O1   C1 #4      C7     6   20   20    0     114.902     -1.215      0.014     -0.012      0.300
 C7   C1 #4      O1    20   20    6    0     114.902     -1.215      0.038     -0.035      0.300
 C2   C1 #4      C5     2   20   20    0     104.861     -9.277      0.030     -0.211      0.300
 C5   C1 #4      C2    20   20    2    0     104.861     -9.277      0.035     -0.247      0.300
 C2   C1 #4      C7     2   20   20    0     117.791      3.653      0.030      0.083      0.300
 C7   C1 #4      C2    20   20    2    0     117.791      3.653      0.038      0.105      0.300
 C5   C1 #4      C7    20   20   20    4      89.404     -0.890      0.035     -0.022      0.283
 C7   C1 #4      C5    20   20   20    4      89.404     -0.890      0.038     -0.024      0.283
 C1   C2 #5      C3    20    2    2    0     110.481     -7.303      0.030     -0.166      0.300
 C3   C2 #5      C1     2    2   20    0     110.481     -7.303      0.007     -0.037      0.300
 C1   C2 #5      C10   20    2    1    0     121.896      3.586      0.030      0.082      0.300
 C10  C2 #5      C1     1    2   20    0     121.896      3.586      0.004      0.012      0.300
 C3   C2 #5      C10    2    2    1    0     127.541      5.400      0.007      0.019      0.207
 C10  C2 #5      C3     1    2    2    0     127.541      5.400      0.004      0.012      0.203
 C2   C3 #6      C4     2    2    1    0     113.373     -8.768      0.007     -0.030      0.207
 C4   C3 #6      C2     1    2    2    0     113.373     -8.768      0.015     -0.065      0.203
 C2   C3 #6      H2     2    2    5    0     124.290      3.286      0.007      0.011      0.207
 H2   C3 #6      C2     5    2    2    0     124.290      3.286      0.000      0.000      0.157
 C4   C3 #6      H2     1    2    5    0     122.337      2.229      0.015      0.017      0.215
 H2   C3 #6      C4     5    2    1    0     122.337      2.229      0.000      0.000      0.128
 C3   C4 #7      C5     2    1   20    0     104.162     -3.286      0.015     -0.036      0.300
 C5   C4 #7      C3    20    1    2    0     104.162     -3.286      0.030     -0.074      0.300
 C3   C4 #7      H3     2    1    5    0     111.996      1.704      0.015      0.015      0.234
 H3   C4 #7      C3     5    1    2    0     111.996      1.704      0.000      0.000      0.088
 C3   C4 #7      H4     2    1    5    0     109.265     -1.027      0.015     -0.009      0.234
 H4   C4 #7      C3     5    1    2    0     109.265     -1.027      0.002     -0.001      0.088
 C5   C4 #7      H3    20    1    5    0     112.317      1.317      0.030      0.032      0.327
 H3   C4 #7      C5     5    1   20    0     112.317      1.317      0.000      0.000      0.069
 C5   C4 #7      H4    20    1    5    0     110.749     -0.251      0.030     -0.006      0.327
 H4   C4 #7      C5     5    1   20    0     110.749     -0.251      0.002      0.000      0.069
 H3   C4 #7      H4     5    1    5    0     108.307     -0.529      0.000      0.000      0.115
 H4   C4 #7      H3     5    1    5    0     108.307     -0.529      0.002      0.000      0.115
 C1   C5 #8      C4    20   20    1    0     105.096     -8.217      0.035     -0.003      0.004
 C4   C5 #8      C1     1   20   20    0     105.096     -8.217      0.030     -0.110      0.179
 C1   C5 #8      C6    20   20   20    4      89.829     -0.465      0.035     -0.012      0.283
 C6   C5 #8      C1    20   20   20    4      89.829     -0.465      0.045     -0.015      0.283
 C1   C5 #8      H5    20   20    5    0     113.669     -0.271      0.035     -0.002      0.079
 H5   C5 #8      C1     5   20   20    0     113.669     -0.271      0.005      0.000      0.101
 C4   C5 #8      C6     1   20   20    0     121.369      8.056      0.030      0.108      0.179
 C6   C5 #8      C4    20   20    1    0     121.369      8.056      0.045      0.004      0.004
 C4   C5 #8      H5     1   20    5    0     111.124     -2.933      0.030     -0.064      0.290
 H5   C5 #8      C4     5   20    1    0     111.124     -2.933      0.005     -0.004      0.098
 C6   C5 #8      H5    20   20    5    0     113.483     -0.457      0.045     -0.004      0.079
 H5   C5 #8      C6     5   20   20    0     113.483     -0.457      0.005     -0.001      0.101
 C5   C6 #9      C7    20   20   20    4      89.020     -1.274      0.045     -0.041      0.283
 C7   C6 #9      C5    20   20   20    4      89.020     -1.274      0.039     -0.035      0.283
 C5   C6 #9      C11   20   20    1    0     111.356     -1.957      0.045     -0.001      0.004
 C11  C6 #9      C5     1   20   20    0     111.356     -1.957      0.029     -0.026      0.179
 C5   C6 #9      C12   20   20    1    0     116.897      3.584      0.045      0.002      0.004
 C12  C6 #9      C5     1   20   20    0     116.897      3.584      0.027      0.043      0.179
 C7   C6 #9      C11   20   20    1    0     112.844     -0.469      0.039      0.000      0.004
 C11  C6 #9      C7     1   20   20    0     112.844     -0.469      0.029     -0.006      0.179
 C7   C6 #9      C12   20   20    1    0     115.299      1.986      0.039      0.001      0.004
 C12  C6 #9      C7     1   20   20    0     115.299      1.986      0.027      0.024      0.179
 C11  C6 #9      C12    1   20    1    0     110.078     -3.053      0.029     -0.067      0.300
 C12  C6 #9      C11    1   20    1    0     110.078     -3.053      0.027     -0.061      0.300
 O2   C7 #10     C1     6   20   20    0     116.519      0.402      0.016      0.005      0.300
 C1   C7 #10     O2    20   20    6    0     116.519      0.402      0.038      0.012      0.300
 O2   C7 #10     C6     6   20   20    0     117.698      1.581      0.016      0.019      0.300
 C6   C7 #10     O2    20   20    6    0     117.698      1.581      0.039      0.047      0.300
 O2   C7 #10     H6     6   20    5    0     109.502     -1.850      0.016     -0.023      0.312
 H6   C7 #10     O2     5   20    6    0     109.502     -1.850      0.008     -0.002      0.051
 C1   C7 #10     C6    20   20   20    4      89.943     -0.351      0.038     -0.010      0.283
 C6   C7 #10     C1    20   20   20    4      89.943     -0.351      0.039     -0.010      0.283
 C1   C7 #10     H6    20   20    5    0     108.984     -4.956      0.038     -0.038      0.079
 H6   C7 #10     C1     5   20   20    0     108.984     -4.956      0.008     -0.010      0.101
 C6   C7 #10     H6    20   20    5    0     112.873     -1.067      0.039     -0.008      0.079
 H6   C7 #10     C6     5   20   20    0     112.873     -1.067      0.008     -0.002      0.101
 O2   C8 #11     O3     6    3    7    0     125.721      1.296      0.005      0.008      0.494
 O3   C8 #11     O2     7    3    6    0     125.721      1.296      0.000      0.000      0.578
 O2   C8 #11     C9     6    3    1    0     109.851      0.135      0.005      0.001      0.732
 C9   C8 #11     O2     1    3    6    0     109.851      0.135      0.006      0.001      0.338
 O3   C8 #11     C9     7    3    1    0     124.426      0.016      0.000      0.000      0.856
 C9   C8 #11     O3     1    3    7    0     124.426      0.016      0.006      0.000      0.154
 C8   C9 #12     H7     3    1    5    0     109.843      1.458      0.006      0.003      0.157
 H7   C9 #12     C8     5    1    3    0     109.843      1.458      0.000      0.000      0.115
 C8   C9 #12     H8     3    1    5    0     109.359      0.974      0.006      0.002      0.157
 H8   C9 #12     C8     5    1    3    0     109.359      0.974      0.001      0.000      0.115
 C8   C9 #12     H9     3    1    5    0     109.780      1.395      0.006      0.003      0.157
 H9   C9 #12     C8     5    1    3    0     109.780      1.395      0.000      0.000      0.115
 H7   C9 #12     H8     5    1    5    0     108.513     -0.323      0.000      0.000      0.115
 H8   C9 #12     H7     5    1    5    0     108.513     -0.323      0.001      0.000      0.115
 H7   C9 #12     H9     5    1    5    0     110.643      1.807      0.000      0.000      0.115
 H9   C9 #12     H7     5    1    5    0     110.643      1.807      0.000      0.000      0.115
 H8   C9 #12     H9     5    1    5    0     108.671     -0.165      0.001      0.000      0.115
 H9   C9 #12     H8     5    1    5    0     108.671     -0.165      0.000      0.000      0.115
 C2   C10 #13    H10    2    1    5    0     111.317      1.025      0.004      0.003      0.234
 H10  C10 #13    C2     5    1    2    0     111.317      1.025      0.002      0.000      0.088
 C2   C10 #13    H11    2    1    5    0     111.052      0.760      0.004      0.002      0.234
 H11  C10 #13    C2     5    1    2    0     111.052      0.760      0.000      0.000      0.088
 C2   C10 #13    H12    2    1    5    0     110.552      0.261      0.004      0.001      0.234
 H12  C10 #13    C2     5    1    2    0     110.552      0.261      0.001      0.000      0.088
 H10  C10 #13    H11    5    1    5    0     107.691     -1.145      0.002     -0.001      0.115
 H11  C10 #13    H10    5    1    5    0     107.691     -1.145      0.000      0.000      0.115
 H10  C10 #13    H12    5    1    5    0     107.696     -1.140      0.002     -0.001      0.115
 H12  C10 #13    H10    5    1    5    0     107.696     -1.140      0.001      0.000      0.115
 H11  C10 #13    H12    5    1    5    0     108.397     -0.439      0.000      0.000      0.115
 H12  C10 #13    H11    5    1    5    0     108.397     -0.439      0.001      0.000      0.115
 C6   C11 #14    H13   20    1    5    0     111.069      0.069      0.029      0.002      0.327
 H13  C11 #14    C6     5    1   20    0     111.069      0.069      0.002      0.000      0.069
 C6   C11 #14    H14   20    1    5    0     110.734     -0.266      0.029     -0.006      0.327
 H14  C11 #14    C6     5    1   20    0     110.734     -0.266      0.003      0.000      0.069
 C6   C11 #14    H15   20    1    5    0     111.680      0.680      0.029      0.016      0.327
 H15  C11 #14    C6     5    1   20    0     111.680      0.680      0.003      0.000      0.069
 H13  C11 #14    H14    5    1    5    0     107.931     -0.905      0.002     -0.001      0.115
 H14  C11 #14    H13    5    1    5    0     107.931     -0.905      0.003     -0.001      0.115
 H13  C11 #14    H15    5    1    5    0     107.609     -1.227      0.002     -0.001      0.115
 H15  C11 #14    H13    5    1    5    0     107.609     -1.227      0.003     -0.001      0.115
 H14  C11 #14    H15    5    1    5    0     107.649     -1.187      0.003     -0.001      0.115
 H15  C11 #14    H14    5    1    5    0     107.649     -1.187      0.003     -0.001      0.115
 C6   C12 #15    H16   20    1    5    0     112.272      1.272      0.027      0.028      0.327
 H16  C12 #15    C6     5    1   20    0     112.272      1.272      0.001      0.000      0.069
 C6   C12 #15    H17   20    1    5    0     110.955     -0.045      0.027     -0.001      0.327
 H17  C12 #15    C6     5    1   20    0     110.955     -0.045      0.002      0.000      0.069
 C6   C12 #15    H18   20    1    5    0     110.871     -0.129      0.027     -0.003      0.327
 H18  C12 #15    C6     5    1   20    0     110.871     -0.129      0.002      0.000      0.069
 H16  C12 #15    H17    5    1    5    0     107.274     -1.562      0.001     -0.001      0.115
 H17  C12 #15    H16    5    1    5    0     107.274     -1.562      0.002     -0.001      0.115
 H16  C12 #15    H18    5    1    5    0     107.907     -0.929      0.001      0.000      0.115
 H18  C12 #15    H16    5    1    5    0     107.907     -0.929      0.002     -0.001      0.115
 H17  C12 #15    H18    5    1    5    0     107.346     -1.490      0.002     -0.001      0.115
 H18  C12 #15    H17    5    1    5    0     107.346     -1.490      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9331


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   C10 #13       20  2  2  1        -2.591       0.004      0.030
 C1   C2   C10  C3 #6         20  2  1  2         2.859       0.005      0.030
 C3   C2   C10  C1 #4          2  2  1 20        -3.061       0.006      0.030
 C2   C3   C4   H2 #17         2  2  1  5         0.069       0.000      0.013
 C2   C3   H2   C4 #7          2  2  5  1        -0.077       0.000      0.013
 C4   C3   H2   C2 #5          1  2  5  2         0.075       0.000      0.013
 O2   C8   O3   C9 #12         6  3  7  1        -0.453       0.001      0.141
 O2   C8   C9   O3 #3          6  3  1  7         0.391       0.000      0.141
 O3   C8   C9   O2 #2          7  3  1  6        -0.446       0.001      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0177


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      C2 #5      C3        6  20   2   2     0    -115.000     0.000   0.000   0.000   0.000
 O1   C1 #4      C2 #5      C10       6  20   2   1     0      61.948     0.000   0.000   0.000   0.000
 O1   C1 #4      C5 #8      C4        6  20  20   1     0     110.030     0.187   0.000   0.000   0.200
 O1   C1 #4      C5 #8      C6        6  20  20  20     0    -127.399     0.193   0.000   0.000   0.200
 O1   C1 #4      C5 #8      H5        6  20  20   5     0     -11.691    -0.073   0.000   0.000  -0.080
 O1   C1 #4      C7 #10     O2        6  20  20   6     0    -111.647     0.191   0.000   0.000   0.200
 O1   C1 #4      C7 #10     C6        6  20  20  20     0     127.089     0.193   0.000   0.000   0.200
 O1   C1 #4      C7 #10     H6        6  20  20   5     0      12.840    -0.071   0.000   0.000  -0.080
 O2   C7 #10     C1 #4      C2        6  20  20   2     0      24.912     0.126   0.000   0.000   0.200
 O2   C7 #10     C1 #4      C5        6  20  20  20     0     131.439     0.183   0.000   0.000   0.200
 O2   C7 #10     C6 #9      C5        6  20  20  20     0    -130.361     0.186   0.000   0.000   0.200
 O2   C7 #10     C6 #9      C11       6  20  20   1     0     116.809     0.199   0.000   0.000   0.200
 O2   C7 #10     C6 #9      C12       6  20  20   1     0     -10.865     0.184   0.000   0.000   0.200
 O2   C8 #11     C9 #12     H7        6   3   1   5     0      59.523    -0.463   0.000  -0.624   0.330
 O2   C8 #11     C9 #12     H8        6   3   1   5     0     178.508     0.000   0.000  -0.624   0.330
 O2   C8 #11     C9 #12     H9        6   3   1   5     0     -62.352    -0.488   0.000  -0.624   0.330
 O3   C8 #11     O2 #2      C7        7   3   6  20     0       0.914     0.302   0.700   6.500  -0.400
 O3   C8 #11     C9 #12     H7        7   3   1   5     0    -120.951    -0.567   0.659  -1.407   0.308
 O3   C8 #11     C9 #12     H8        7   3   1   5     0      -1.966     0.964   0.659  -1.407   0.308
 O3   C8 #11     C9 #12     H9        7   3   1   5     0     117.174    -0.628   0.659  -1.407   0.308
 C1   C2 #5      C3 #6      C4       20   2   2   1     5      -1.981     0.014   0.000  12.000   0.000
 C1   C2 #5      C3 #6      H2       20   2   2   5     0     178.103     0.013   0.000  12.000   0.000
 C1   C2 #5      C10 #13    H10      20   2   1   5     0    -173.117     0.000   0.000   0.000   0.000
 C1   C2 #5      C10 #13    H11      20   2   1   5     0      66.901     0.000   0.000   0.000   0.000
 C1   C2 #5      C10 #13    H12      20   2   1   5     0     -53.462     0.000   0.000   0.000   0.000
 C1   C5 #8      C4 #7      C3       20  20   1   2     5      12.812     0.312   0.000   0.000   0.350
 C1   C5 #8      C4 #7      H3       20  20   1   5     0     134.221     0.313   0.000   0.000   0.361
 C1   C5 #8      C4 #7      H4       20  20   1   5     0    -104.541     0.305   0.000   0.000   0.361
 C1   C5 #8      C6 #9      C7       20  20  20  20     4      10.131     0.000   0.000   0.000   0.000
 C1   C5 #8      C6 #9      C11      20  20  20   1     0     124.349     0.081  -0.063  -0.064   0.140
 C1   C5 #8      C6 #9      C12      20  20  20   1     0    -107.940     0.047  -0.063  -0.064   0.140
 C1   C7 #10     O2 #2      C8       20  20   6   3     0     173.168     0.013   0.000   0.000   0.400
 C1   C7 #10     C6 #9      C5       20  20  20  20     4     -10.112     0.000   0.000   0.000   0.000
 C1   C7 #10     C6 #9      C11      20  20  20   1     0    -122.942     0.080  -0.063  -0.064   0.140
 C1   C7 #10     C6 #9      C12      20  20  20   1     0     109.385     0.051  -0.063  -0.064   0.140
 C2   C1 #4      O1 #1      H1        2  20   6  21     0      49.879     0.027   0.000   0.000   0.400
 C2   C1 #4      C5 #8      C4        2  20  20   1     5     -14.044     0.206   0.000   0.000   0.236
 C2   C1 #4      C5 #8      C6        2  20  20  20     0     108.527     0.182   0.000   0.000   0.200
 C2   C1 #4      C5 #8      H5        2  20  20   5     0    -135.765     0.168   0.000   0.000   0.200
 C2   C1 #4      C7 #10     C6        2  20  20  20     0     -96.352     0.133   0.000   0.000   0.200
 C2   C1 #4      C7 #10     H6        2  20  20   5     0     149.399     0.103   0.000   0.000   0.200
 C2   C3 #6      C4 #7      C5        2   2   1  20     5      -7.259    -0.627   0.000   0.000  -0.650
 C2   C3 #6      C4 #7      H3        2   2   1   5     0    -128.881    -0.662   0.501  -0.410  -0.535
 C2   C3 #6      C4 #7      H4        2   2   1   5     0     111.116    -0.703   0.501  -0.410  -0.535
 C3   C2 #5      C1 #4      C5        2   2  20  20     0      10.208     0.000   0.000   0.000   0.000
 C3   C2 #5      C1 #4      C7        2   2  20  20     0     107.544     0.000   0.000   0.000   0.000
 C3   C2 #5      C10 #13    H10       2   2   1   5     0       3.276    -0.032   0.501  -0.410  -0.535
 C3   C2 #5      C10 #13    H11       2   2   1   5     0    -116.706    -0.720   0.501  -0.410  -0.535
 C3   C2 #5      C10 #13    H12       2   2   1   5     0     122.931    -0.706   0.501  -0.410  -0.535
 C3   C4 #7      C5 #8      C6        2   1  20  20     0     -86.443     0.143   0.000   0.000   0.350
 C3   C4 #7      C5 #8      H5        2   1  20   5     0     136.177     0.291   0.000   0.000   0.350
 C4   C3 #6      C2 #5      C10       1   2   2   1     0    -178.713     0.006  -0.403  12.000   0.000
 C4   C5 #8      C1 #4      C7        1  20  20  20     0    -132.707     0.080  -0.063  -0.064   0.140
 C4   C5 #8      C6 #9      C7        1  20  20  20     0     117.781     0.073  -0.063  -0.064   0.140
 C4   C5 #8      C6 #9      C11       1  20  20   1     0    -128.000     0.191   0.000   0.000   0.200
 C4   C5 #8      C6 #9      C12       1  20  20   1     0      -0.290     0.200   0.000   0.000   0.200
 C5   C1 #4      O1 #1      H1       20  20   6  21     0     -69.896     0.026   0.000   0.000   0.400
 C5   C1 #4      C2 #5      C10      20  20   2   1     0    -172.844     0.000   0.000   0.000   0.000
 C5   C1 #4      C7 #10     C6       20  20  20  20     4      10.175     0.000   0.000   0.000   0.000
 C5   C1 #4      C7 #10     H6       20  20  20   5     0    -104.074     0.235  -0.057   0.000   0.307
 C5   C4 #7      C3 #6      H2       20   1   2   5     0     172.658     0.000   0.000   0.000   0.000
 C5   C6 #9      C7 #10     H6       20  20  20   5     0     100.538     0.211  -0.057   0.000   0.307
 C5   C6 #9      C11 #14    H13      20  20   1   5     0    -170.233     0.023   0.000   0.000   0.361
 C5   C6 #9      C11 #14    H14      20  20   1   5     0      69.859     0.024   0.000   0.000   0.361
 C5   C6 #9      C11 #14    H15      20  20   1   5     0     -50.099     0.024   0.000   0.000   0.361
 C5   C6 #9      C12 #15    H16      20  20   1   5     0      54.395     0.008   0.000   0.000   0.361
 C5   C6 #9      C12 #15    H17      20  20   1   5     0     174.425     0.008   0.000   0.000   0.361
 C5   C6 #9      C12 #15    H18      20  20   1   5     0     -66.386     0.010   0.000   0.000   0.361
 C6   C5 #8      C1 #4      C7       20  20  20  20     4     -10.136     0.000   0.000   0.000   0.000
 C6   C5 #8      C4 #7      H3       20  20   1   5     0      34.965     0.134   0.000   0.000   0.361
 C6   C5 #8      C4 #7      H4       20  20   1   5     0     156.203     0.123   0.000   0.000   0.361
 C6   C7 #10     O2 #2      C8       20  20   6   3     0     -81.720     0.116   0.000   0.000   0.400
 C7   O2 #2      C8 #11     C9       20   6   3   1     0    -179.568     0.000   0.000   5.500   0.000
 C7   C1 #4      O1 #1      H1       20  20   6  21     0    -171.381     0.020   0.000   0.000   0.400
 C7   C1 #4      C2 #5      C10      20  20   2   1     0     -75.508     0.000   0.000   0.000   0.000
 C7   C1 #4      C5 #8      H5       20  20  20   5     0     105.572     0.244  -0.057   0.000   0.307
 C7   C6 #9      C5 #8      H5       20  20  20   5     0    -105.744     0.245  -0.057   0.000   0.307
 C7   C6 #9      C11 #14    H13      20  20   1   5     0     -71.908     0.034   0.000   0.000   0.361
 C7   C6 #9      C11 #14    H14      20  20   1   5     0     168.184     0.033   0.000   0.000   0.361
 C7   C6 #9      C11 #14    H15      20  20   1   5     0      48.226     0.033   0.000   0.000   0.361
 C7   C6 #9      C12 #15    H16      20  20   1   5     0     -48.230     0.033   0.000   0.000   0.361
 C7   C6 #9      C12 #15    H17      20  20   1   5     0      71.801     0.033   0.000   0.000   0.361
 C7   C6 #9      C12 #15    H18      20  20   1   5     0    -169.010     0.029   0.000   0.000   0.361
 C8   O2 #2      C7 #10     H6        3   6  20   5     0      48.945     0.033   0.000   0.000   0.400
 C10  C2 #5      C3 #6      H2        1   2   2   5     0       1.371     0.007   0.000  12.000   0.000
 C11  C6 #9      C5 #8      H5        1  20  20   5     0       8.475     0.399   0.067   0.081   0.347
 C11  C6 #9      C7 #10     H6        1  20  20   5     0     -12.293     0.382   0.067   0.081   0.347
 C11  C6 #9      C12 #15    H16       1  20   1   5     0    -177.277     0.002   0.000   0.000   0.350
 C11  C6 #9      C12 #15    H17       1  20   1   5     0     -57.247     0.002   0.000   0.000   0.350
 C11  C6 #9      C12 #15    H18       1  20   1   5     0      61.942     0.001   0.000   0.000   0.350
 C12  C6 #9      C5 #8      H5        1  20  20   5     0     136.185     0.336   0.067   0.081   0.347
 C12  C6 #9      C7 #10     H6        1  20  20   5     0    -139.966     0.302   0.067   0.081   0.347
 C12  C6 #9      C11 #14    H13       1  20   1   5     0      58.460     0.001   0.000   0.000   0.350
 C12  C6 #9      C11 #14    H14       1  20   1   5     0     -61.448     0.001   0.000   0.000   0.350
 C12  C6 #9      C11 #14    H15       1  20   1   5     0     178.594     0.000   0.000   0.000   0.350
 H2   C3 #6      C4 #7      H3        5   2   1   5     0      51.037    -0.553  -0.523  -0.228   0.208
 H2   C3 #6      C4 #7      H4        5   2   1   5     0     -68.966    -0.543  -0.523  -0.228   0.208
 H3   C4 #7      C5 #8      H5        5   1  20   5     0    -102.415     0.276   0.000   0.000   0.344
 H4   C4 #7      C5 #8      H5        5   1  20   5     0      18.823     0.267   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =     2.7573


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.761    13.540    45.599   -32.059    -2.973    -1.806

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.551   -0.076    0.078   -0.154   18.560  3.558  0.076 
 C1 #4      O3 #3       4.267   -0.044    0.012   -0.057  -16.395  3.747  0.067 
 C2 #5      O2 #2       2.963    0.930    1.719   -0.789    8.572  3.936  0.063 
 C3 #6      O1 #1       3.337    0.105    0.472   -0.367   13.943  3.936  0.063 
 C3 #6      O2 #2       3.894   -0.063    0.072   -0.134    9.897  3.936  0.063 
 C4 #7      O1 #1       3.438   -0.032    0.216   -0.248   -6.492  3.771  0.068 
 C4 #7      O2 #2       4.269   -0.047    0.013   -0.060   -4.334  3.771  0.068 
 C5 #8      O2 #2       3.408   -0.023    0.240   -0.263    0.000  3.771  0.068 
 C6 #9      O1 #1       3.371   -0.008    0.274   -0.282    0.000  3.771  0.068 
 C6 #9      O3 #3       3.307    0.013    0.313   -0.300    0.000  3.747  0.067 
 C6 #9      C2 #5       3.125    0.766    1.509   -0.743    0.000  4.075  0.067 
 C6 #9      C3 #6       3.324    0.277    0.776   -0.500    0.000  4.075  0.067 
 C7 #10     O3 #3       2.712    1.613    2.689   -1.076  -13.256  3.747  0.067 
 C7 #10     C3 #6       3.434    0.133    0.538   -0.405   -5.314  4.075  0.067 
 C7 #10     C4 #7       3.400    0.060    0.413   -0.352    2.573  3.938  0.068 
 C8 #11     C1 #4       3.786   -0.062    0.120   -0.182   15.998  3.961  0.068 
 C8 #11     C2 #5       4.318   -0.061    0.034   -0.094  -12.734  4.095  0.067 
 C8 #11     C5 #8       4.430   -0.049    0.016   -0.065    0.000  3.961  0.068 
 C8 #11     C6 #9       3.248    0.255    0.747   -0.492    0.000  3.961  0.068 
 C9 #12     C6 #9       4.555   -0.042    0.010   -0.052    0.000  3.938  0.068 
 C9 #12     C7 #10      3.685   -0.053    0.156   -0.209    1.049  3.938  0.068 
 C10 #13    O1 #1       3.139    0.184    0.632   -0.448   -7.102  3.771  0.068 
 C10 #13    O2 #2       3.226    0.086    0.462   -0.375   -5.715  3.771  0.068 
 C10 #13    C4 #7       3.817   -0.066    0.101   -0.166    1.230  3.938  0.068 
 C10 #13    C5 #8       3.852   -0.067    0.090   -0.157    0.000  3.938  0.068 
 C10 #13    C6 #9       4.323   -0.053    0.020   -0.074    0.000  3.938  0.068 
 C10 #13    C7 #10      3.419    0.047    0.387   -0.340    2.559  3.938  0.068 
 C10 #13    C8 #11      4.512   -0.045    0.012   -0.058    6.630  3.961  0.068 
 C11 #14    O1 #1       4.168   -0.052    0.018   -0.070    0.000  3.771  0.068 
 C11 #14    O2 #2       3.648   -0.065    0.103   -0.169    0.000  3.771  0.068 
 C11 #14    O3 #3       3.417   -0.032    0.211   -0.243    0.000  3.747  0.067 
 C11 #14    C1 #4       3.392    0.067    0.425   -0.358    0.000  3.938  0.068 
 C11 #14    C2 #5       4.554   -0.048    0.016   -0.064    0.000  4.075  0.067 
 C11 #14    C4 #7       3.825   -0.066    0.098   -0.164    0.000  3.938  0.068 
 C11 #14    C8 #11      3.876   -0.067    0.089   -0.156    0.000  3.961  0.068 
 C12 #15    O2 #2       2.905    0.730    1.466   -0.736    0.000  3.771  0.068 
 C12 #15    O3 #3       3.617   -0.064    0.104   -0.167    0.000  3.747  0.067 
 C12 #15    C1 #4       3.274    0.189    0.640   -0.451    0.000  3.938  0.068 
 C12 #15    C2 #5       3.604    0.009    0.305   -0.296    0.000  4.075  0.067 
 C12 #15    C3 #6       3.506    0.068    0.422   -0.354    0.000  4.075  0.067 
 C12 #15    C4 #7       3.062    0.635    1.327   -0.692    0.000  3.938  0.068 
 C12 #15    C8 #11      3.390    0.085    0.458   -0.373    0.000  3.961  0.068 
 C12 #15    C9 #12      4.361   -0.051    0.018   -0.069    0.000  3.938  0.068 
 H1 #16     C2 #5       2.500    0.634    1.094   -0.460   -9.929  3.403  0.031 
 H1 #16     C3 #6       3.130   -0.019    0.089   -0.108  -12.037  3.403  0.031 
 H1 #16     C4 #7       3.256   -0.033    0.036   -0.069    5.552  3.276  0.033 
 H1 #16     C5 #8       2.729    0.088    0.305   -0.217    0.000  3.276  0.033 
 H1 #16     C7 #10      3.325   -0.033    0.027   -0.060    7.613  3.276  0.033 
 H1 #16     C10 #13     3.230   -0.033    0.040   -0.073    5.597  3.276  0.033 
 H2 #17     C1 #4       3.374   -0.022    0.063   -0.086    4.080  3.599  0.028 
 H2 #17     C5 #8       3.428   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H2 #17     C10 #13     2.869    0.177    0.421   -0.244    1.768  3.599  0.028 
 H3 #18     C1 #4       3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H3 #18     C2 #5       3.169    0.061    0.219   -0.158    0.000  3.793  0.025 
 H3 #18     C6 #9       2.873    0.173    0.416   -0.242    0.000  3.599  0.028 
 H3 #18     C11 #14     3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H3 #18     C12 #15     2.733    0.370    0.704   -0.334    0.000  3.599  0.028 
 H3 #18     H2 #17      2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H4 #19     C1 #4       3.085    0.033    0.186   -0.153    0.000  3.599  0.028 
 H4 #19     C2 #5       3.034    0.146    0.355   -0.209    0.000  3.793  0.025 
 H4 #19     C6 #9       3.587   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H4 #19     H2 #17      2.677   -0.006    0.079   -0.085    0.000  2.970  0.022 
 H5 #20     O1 #1       2.631    0.251    0.573   -0.322    0.000  3.325  0.035 
 H5 #20     C2 #5       3.298    0.016    0.138   -0.122    0.000  3.793  0.025 
 H5 #20     C3 #6       3.251    0.029    0.163   -0.134    0.000  3.793  0.025 
 H5 #20     C7 #10      2.872    0.174    0.417   -0.243    0.000  3.599  0.028 
 H5 #20     C11 #14     2.607    0.673    1.124   -0.451    0.000  3.599  0.028 
 H5 #20     C12 #15     3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H5 #20     H1 #16      2.731   -0.021    0.028   -0.049    0.000  2.792  0.021 
 H5 #20     H3 #18      2.831   -0.019    0.040   -0.059    0.000  2.970  0.022 
 H5 #20     H4 #19      2.342    0.163    0.365   -0.202    0.000  2.970  0.022 
 H6 #21     O1 #1       2.559    0.384    0.769   -0.385    0.000  3.325  0.035 
 H6 #21     O3 #3       2.552    0.336    0.703   -0.368    0.000  3.280  0.036 
 H6 #21     C2 #5       3.474   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H6 #21     C5 #8       2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 H6 #21     C8 #11      2.581    0.825    1.324   -0.500    0.000  3.633  0.027 
 H6 #21     C11 #14     2.631    0.603    1.029   -0.426    0.000  3.599  0.028 
 H6 #21     C12 #15     3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H6 #21     H5 #20      3.133   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H7 #22     O2 #2       2.606    0.293    0.636   -0.343    0.000  3.325  0.035 
 H7 #22     O3 #3       3.113   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H8 #23     O2 #2       3.276   -0.035    0.043   -0.078    0.000  3.325  0.035 
 H8 #23     O3 #3       2.552    0.337    0.706   -0.369    0.000  3.280  0.036 
 H9 #24     O2 #2       2.627    0.259    0.585   -0.326    0.000  3.325  0.035 
 H9 #24     O3 #3       3.093   -0.030    0.076   -0.106    0.000  3.280  0.036 
 H10 #25    C1 #4       3.518   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H10 #25    C3 #6       2.702    0.717    1.157   -0.440    0.000  3.793  0.025 
 H10 #25    H2 #17      2.596    0.010    0.114   -0.104    0.000  2.970  0.022 
 H11 #26    O1 #1       3.633   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H11 #26    O2 #2       2.612    0.283    0.622   -0.338    0.000  3.325  0.035 
 H11 #26    C1 #4       2.960    0.099    0.299   -0.200    0.000  3.599  0.028 
 H11 #26    C3 #6       3.226    0.038    0.178   -0.141    0.000  3.793  0.025 
 H11 #26    C7 #10      3.252   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H11 #26    C8 #11      3.754   -0.026    0.018   -0.044    0.000  3.633  0.027 
 H12 #27    O1 #1       2.854    0.040    0.231   -0.191    0.000  3.325  0.035 
 H12 #27    C1 #4       2.862    0.185    0.433   -0.248    0.000  3.599  0.028 
 H12 #27    C3 #6       3.253    0.029    0.162   -0.134    0.000  3.793  0.025 
 H12 #27    C7 #10      3.793   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H12 #27    H1 #16      2.888   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H13 #28    O3 #3       2.779    0.062    0.274   -0.212    0.000  3.280  0.036 
 H13 #28    C5 #8       3.518   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H13 #28    C7 #10      2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H13 #28    C8 #11      3.495   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H13 #28    C12 #15     2.754    0.332    0.649   -0.318    0.000  3.599  0.028 
 H13 #28    H6 #21      2.869   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H14 #29    C4 #7       3.864   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H14 #29    C5 #8       2.894    0.153    0.384   -0.231    0.000  3.599  0.028 
 H14 #29    C7 #10      3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H14 #29    C12 #15     2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H14 #29    H5 #20      2.783   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H15 #30    C1 #4       3.402   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H15 #30    C5 #8       2.751    0.338    0.659   -0.320    0.000  3.599  0.028 
 H15 #30    C7 #10      2.764    0.316    0.626   -0.311    0.000  3.599  0.028 
 H15 #30    C12 #15     3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H15 #30    H5 #20      2.435    0.081    0.237   -0.157    0.000  2.970  0.022 
 H15 #30    H6 #21      2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 H16 #31    O2 #2       2.769    0.095    0.327   -0.232    0.000  3.325  0.035 
 H16 #31    C1 #4       3.208   -0.001    0.117   -0.119    0.000  3.599  0.028 
 H16 #31    C2 #5       3.073    0.116    0.309   -0.193    0.000  3.793  0.025 
 H16 #31    C3 #6       2.927    0.258    0.522   -0.264    0.000  3.793  0.025 
 H16 #31    C4 #7       2.927    0.124    0.339   -0.215    0.000  3.599  0.028 
 H16 #31    C5 #8       2.897    0.150    0.380   -0.230    0.000  3.599  0.028 
 H16 #31    C7 #10      2.820    0.234    0.508   -0.273    0.000  3.599  0.028 
 H16 #31    C8 #11      3.481   -0.025    0.047   -0.073    0.000  3.633  0.027 
 H16 #31    C11 #14     3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H16 #31    H3 #18      2.633    0.002    0.096   -0.095    0.000  2.970  0.022 
 H17 #32    O2 #2       2.931    0.008    0.168   -0.161    0.000  3.325  0.035 
 H17 #32    O3 #3       3.031   -0.024    0.097   -0.121    0.000  3.280  0.036 
 H17 #32    C5 #8       3.577   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H17 #32    C7 #10      2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H17 #32    C8 #11      2.953    0.122    0.333   -0.211    0.000  3.633  0.027 
 H17 #32    C9 #12      3.817   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H17 #32    C11 #14     2.743    0.353    0.679   -0.327    0.000  3.599  0.028 
 H17 #32    H13 #28     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H17 #32    H14 #29     3.101   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H18 #33    C3 #6       3.835   -0.024    0.021   -0.046    0.000  3.793  0.025 
 H18 #33    C4 #7       3.081    0.035    0.189   -0.154    0.000  3.599  0.028 
 H18 #33    C5 #8       2.964    0.096    0.294   -0.198    0.000  3.599  0.028 
 H18 #33    C7 #10      3.550   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H18 #33    C11 #14     2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H18 #33    H3 #18      2.418    0.093    0.257   -0.164    0.000  2.970  0.022 
 H18 #33    H13 #28     3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H18 #33    H14 #29     2.592    0.011    0.116   -0.105    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUSPEO
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O6 #1         7    C1 #2         3    C2 #3         2    C3 #4         2
 O7 #5        35    H1 #6         5    H2 #7         5    H3 #8         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O6 #1       O=CR   C1 #2       C=OR   C2 #3       C=C    C3 #4       C=C 
 O7 #5       OM2    H1 #6       HC     H2 #7       HC     H3 #8       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O6 #1     -0.570    C1 #2      0.496    C2 #3     -0.136    C3 #4     -0.300
 O7 #5     -0.850    H1 #6      0.060    H2 #7      0.150    H3 #8      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O6 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 O7 #5     -1.000    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.30439
 
 Bond Stretching          0.19534
 Angle Bending            3.83757
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.17615
 Bond Torsion
     Rotatable Bonds     -0.88500
     Ring Bonds           0.00000
     Total Torsion       -0.88500
 Nonbonded
     vdW Repulsion        5.65895
     vdW Attraction      -2.75749
     Net vdW              2.90146
 Electrostatic           -4.56883
 
     RMS gradient =  4.46E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O6 #1      C1 #2          7    3     0      1.228    1.222    0.006     0.031    12.950
 C1 #2      C2 #3          3    2     1      1.474    1.468    0.006     0.012     4.565
 C1 #2      H1 #6          3    5     0      1.102    1.101    0.001     0.001     4.650
 C2 #3      C3 #4          2    2     0      1.344    1.333    0.011     0.088     9.505
 C2 #3      H2 #7          2    5     0      1.082    1.083   -0.001     0.000     5.170
 C3 #4      O7 #5          2   35     0      1.257    1.250    0.007     0.033    10.343
 C3 #4      H3 #8          2    5     0      1.092    1.083    0.009     0.029     5.170

      TOTAL BOND STRAIN ENERGY =     0.1953


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O6   C1 #2      C2     7    3    2    1     122.639    122.623      0.016      0.000      0.936
 O6   C1 #2      H1     7    3    5    0     121.478    123.439     -1.961      0.057      0.670
 C2   C1 #2      H1     2    3    5    1     115.883    115.350      0.533      0.006      0.901
 C1   C2 #3      C3     3    2    2    1     120.882    111.297      9.585      1.024      0.545
 C1   C2 #3      H2     3    2    5    1     117.386    117.291      0.095      0.000      0.487
 C3   C2 #3      H2     2    2    5    0     121.732    121.004      0.728      0.006      0.535
 C2   C3 #4      O7     2    2   35    0     130.398    137.103     -6.705      0.940      0.911
 C2   C3 #4      H3     2    2    5    0     114.347    121.004     -6.657      0.544      0.535
 O7   C3 #4      H3    35    2    5    0     115.255    124.164     -8.909      1.261      0.682

     TOTAL ANGLE STRAIN ENERGY =     3.8376


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O6   C1 #2      C2     7    3    2    1     122.639      0.016      0.006      0.000      0.794
 C2   C1 #2      O6     2    3    7    1     122.639      0.016      0.006      0.000      0.214
 O6   C1 #2      H1     7    3    5    0     121.478     -1.961      0.006     -0.023      0.805
 H1   C1 #2      O6     5    3    7    0     121.478     -1.961      0.001      0.000      0.032
 C2   C1 #2      H1     2    3    5    1     115.883      0.533      0.006      0.003      0.407
 H1   C1 #2      C2     5    3    2    1     115.883      0.533      0.001      0.000      0.159
 C1   C2 #3      C3     3    2    2    2     120.882      9.585      0.006      0.017      0.112
 C3   C2 #3      C1     2    2    3    2     120.882      9.585      0.011      0.043      0.155
 C1   C2 #3      H2     3    2    5    1     117.386      0.095      0.006      0.000      0.264
 H2   C2 #3      C1     5    2    3    1     117.386      0.095     -0.001      0.000      0.156
 C3   C2 #3      H2     2    2    5    0     121.732      0.728      0.011      0.004      0.207
 H2   C2 #3      C3     5    2    2    0     121.732      0.728     -0.001      0.000      0.157
 C2   C3 #4      O7     2    2   35    0     130.398     -6.705      0.011     -0.058      0.300
 O7   C3 #4      C2    35    2    2    0     130.398     -6.705      0.007     -0.034      0.300
 C2   C3 #4      H3     2    2    5    0     114.347     -6.657      0.011     -0.040      0.207
 H3   C3 #4      C2     5    2    2    0     114.347     -6.657      0.009     -0.024      0.157
 O7   C3 #4      H3    35    2    5    0     115.255     -8.909      0.007     -0.045      0.300
 H3   C3 #4      O7     5    2   35    0     115.255     -8.909      0.009     -0.020      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1761


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O6   C1   C2   H1 #6          7  3  2  5         0.000       0.000      0.113
 O6   C1   H1   C2 #3          7  3  5  2         0.000       0.000      0.113
 C2   C1   H1   O6 #1          2  3  5  7         0.000       0.000      0.113
 C1   C2   C3   H2 #7          3  2  2  5         0.000       0.000      0.012
 C1   C2   H2   C3 #4          3  2  5  2         0.000       0.000      0.012
 C3   C2   H2   C1 #2          2  2  5  3         0.000       0.000      0.012
 C2   C3   O7   H3 #8          2  2 35  5         0.000       0.000      0.027
 C2   C3   H3   O7 #5          2  2  5 35         0.000       0.000      0.027
 O7   C3   H3   C2 #3         35  2  5  2         0.000       0.000      0.027

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O6   C1 #2      C2 #3      C3        7   3   2   2     1    -180.000     0.000   0.362   1.978   0.000
 O6   C1 #2      C2 #3      H2        7   3   2   5     1       0.000     0.000   0.000   2.046   0.000
 C1   C2 #3      C3 #4      O7        3   2   2  35     0     180.000     0.000   0.000  12.000   0.000
 C1   C2 #3      C3 #4      H3        3   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C3   C2 #3      C1 #2      H1        2   2   3   5     1       0.000    -0.885  -0.295   2.024  -0.590
 O7   C3 #4      C2 #3      H2       35   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H1   C1 #2      C2 #3      H2        5   3   2   5     1     180.000     0.000  -0.208   1.622   0.223
 H2   C2 #3      C3 #4      H3        5   2   2   5     0    -180.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.8850


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -2.552     2.901     5.659    -2.757    -4.569    -0.885

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      O6 #1       3.574   -0.030    0.191   -0.221   11.751  3.916  0.061 
 O7 #5      C1 #2       3.666    0.016    0.335   -0.319  -28.234  4.159  0.070 
 H1 #6      C3 #4       2.650    0.886    1.383   -0.497   -1.660  3.793  0.025 
 H1 #6      O7 #5       3.902   -0.025    0.023   -0.048   -4.285  3.879  0.025 
 H2 #7      O6 #1       2.635    0.200    0.499   -0.300   -7.930  3.280  0.036 
 H2 #7      O7 #5       2.728    0.831    1.311   -0.480  -11.429  3.879  0.025 
 H2 #7      H1 #6       3.135   -0.020    0.011   -0.030    0.704  2.970  0.022 
 H3 #8      C1 #2       2.566    0.882    1.401   -0.519    7.079  3.633  0.027 
 H3 #8      H1 #6       2.283    0.239    0.476   -0.237    1.281  2.970  0.022 
 H3 #8      H2 #7       3.042   -0.021    0.016   -0.037    1.812  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUTCEC

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    N2 #2         8    C1 #3        20    C2 #4         3
 C3 #5         1    C4 #6         1    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 O1 #13        7    H1 #14       23    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   N2 #2       NR     C1 #3       CR4R   C2 #4       C=ON
 C3 #5       CR     C4 #6       CR     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 O1 #13      O=CN   H1 #14      HNR    H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.168    N2 #2     -0.579    C1 #3      0.263    C2 #4      0.577
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.117    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 O1 #13    -0.570    H1 #14     0.360    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.150    H9 #22     0.150    H10 #23    0.150    H11 #24    0.150
 H12 #25    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 O1 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     63.33738
 
 Bond Stretching          2.49496
 Angle Bending           12.68665
 Out-of-Plane Bending    -0.00111
 Stretch-Bend            -0.36285
 Bond Torsion
     Rotatable Bonds      0.43025
     Ring Bonds           1.74708
     Total Torsion        2.17733
 Nonbonded
     vdW Repulsion       44.52292
     vdW Attraction     -23.45229
     Net vdW             21.07063
 Electrostatic           25.27177
 
     RMS gradient =  1.08E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         10    8     0      1.402    1.378    0.024     0.159     3.909
 N1 #1      C2 #4         10    3     0      1.347    1.369   -0.022     0.208     5.829
 N1 #1      C5 #7         10   37     0      1.393    1.395   -0.002     0.001     5.482
 N2 #2      C1 #3          8   20     0      1.493    1.456    0.037     0.462     5.107
 N2 #2      H1 #14         8   23     0      1.023    1.019    0.004     0.007     6.490
 C1 #3      C2 #4         20    3     0      1.533    1.530    0.003     0.003     3.298
 C1 #3      C3 #5         20    1     0      1.523    1.504    0.019     0.113     4.650
 C1 #3      C4 #6         20    1     0      1.523    1.504    0.019     0.111     4.650
 C2 #4      O1 #13         3    7     0      1.209    1.222   -0.013     0.162    12.950
 C3 #5      H2 #15         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #5      H3 #16         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      H4 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #6      H5 #18         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #6      H6 #19         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #6      H7 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #7      C6 #8         37   37     0      1.401    1.374    0.027     0.280     5.573
 C5 #7      C10 #12       37   37     0      1.399    1.374    0.025     0.245     5.573
 C6 #8      C7 #9         37   37     0      1.398    1.374    0.024     0.213     5.573
 C6 #8      H8 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #9      C8 #10        37   37     0      1.393    1.374    0.019     0.139     5.573
 C7 #9      H9 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #10     C9 #11        37   37     0      1.393    1.374    0.019     0.140     5.573
 C8 #10     H10 #23       37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #11     C10 #12       37   37     0      1.398    1.374    0.024     0.217     5.573
 C9 #11     H11 #24       37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #12    H12 #25       37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     2.4950


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2     8   10    3    4      97.877     93.608      4.269      0.592      1.527
 N2   N1 #1      C5     8   10   37    0     127.947    115.599     12.348      3.564      1.167
 C2   N1 #1      C5     3   10   37    0     134.161    118.596     15.565      4.843      1.023
 N1   N2 #2      C1    10    8   20    4      87.609     84.690      2.919      0.330      1.805
 N1   N2 #2      H1    10    8   23    0     106.727    106.788     -0.061      0.000      0.846
 C1   N2 #2      H1    20    8   23    0     114.006    113.359      0.647      0.006      0.684
 N2   C1 #3      C2     8   20    3    4      86.488     87.271     -0.783      0.020      1.473
 N2   C1 #3      C3     8   20    1    0     111.717    111.090      0.627      0.009      1.080
 N2   C1 #3      C4     8   20    1    0     112.509    111.090      1.419      0.047      1.080
 C2   C1 #3      C3     3   20    1    0     114.998    114.940      0.058      0.000      0.906
 C2   C1 #3      C4     3   20    1    0     115.250    114.940      0.310      0.002      0.906
 C3   C1 #3      C4     1   20    1    0     113.136    113.131      0.005      0.000      0.943
 N1   C2 #4      C1    10    3   20    4      87.973     92.724     -4.751      0.684      1.338
 N1   C2 #4      O1    10    3    7    0     135.026    127.152      7.874      1.165      0.907
 C1   C2 #4      O1    20    3    7    0     137.000    129.492      7.508      0.835      0.713
 C1   C3 #5      H2    20    1    5    0     110.660    111.000     -0.340      0.002      0.706
 C1   C3 #5      H3    20    1    5    0     111.918    111.000      0.918      0.013      0.706
 C1   C3 #5      H4    20    1    5    0     111.136    111.000      0.136      0.000      0.706
 H2   C3 #5      H3     5    1    5    0     107.436    108.836     -1.400      0.022      0.516
 H2   C3 #5      H4     5    1    5    0     107.794    108.836     -1.042      0.012      0.516
 H3   C3 #5      H4     5    1    5    0     107.713    108.836     -1.123      0.014      0.516
 C1   C4 #6      H5    20    1    5    0     110.655    111.000     -0.345      0.002      0.706
 C1   C4 #6      H6    20    1    5    0     111.148    111.000      0.148      0.000      0.706
 C1   C4 #6      H7    20    1    5    0     111.893    111.000      0.893      0.012      0.706
 H5   C4 #6      H6     5    1    5    0     107.808    108.836     -1.028      0.012      0.516
 H5   C4 #6      H7     5    1    5    0     107.396    108.836     -1.440      0.024      0.516
 H6   C4 #6      H7     5    1    5    0     107.757    108.836     -1.079      0.013      0.516
 N1   C5 #7      C6    10   37   37    0     120.463    117.918      2.545      0.143      1.025
 N1   C5 #7      C10   10   37   37    0     120.684    117.918      2.766      0.169      1.025
 C6   C5 #7      C10   37   37   37    0     118.853    119.977     -1.124      0.019      0.669
 C5   C6 #8      C7    37   37   37    0     120.594    119.977      0.617      0.006      0.669
 C5   C6 #8      H8    37   37    5    0     120.675    120.571      0.104      0.000      0.563
 C7   C6 #8      H8    37   37    5    0     118.727    120.571     -1.844      0.043      0.563
 C6   C7 #9      C8    37   37   37    0     120.038    119.977      0.061      0.000      0.669
 C6   C7 #9      H9    37   37    5    0     119.945    120.571     -0.626      0.005      0.563
 C8   C7 #9      H9    37   37    5    0     120.017    120.571     -0.554      0.004      0.563
 C7   C8 #10     C9    37   37   37    0     119.855    119.977     -0.122      0.000      0.669
 C7   C8 #10     H10   37   37    5    0     120.109    120.571     -0.462      0.003      0.563
 C9   C8 #10     H10   37   37    5    0     120.036    120.571     -0.535      0.004      0.563
 C8   C9 #11     C10   37   37   37    0     120.115    119.977      0.138      0.000      0.669
 C8   C9 #11     H11   37   37    5    0     120.092    120.571     -0.479      0.003      0.563
 C10  C9 #11     H11   37   37    5    0     119.793    120.571     -0.778      0.008      0.563
 C5   C10 #12    C9    37   37   37    0     120.545    119.977      0.568      0.005      0.669
 C5   C10 #12    H12   37   37    5    0     120.900    120.571      0.329      0.001      0.563
 C9   C10 #12    H12   37   37    5    0     118.555    120.571     -2.016      0.051      0.563

     TOTAL ANGLE STRAIN ENERGY =    12.6867


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2     8   10    3    4      97.877      4.269      0.024      0.078      0.300
 C2   N1 #1      N2     3   10    8    4      97.877      4.269     -0.022     -0.070      0.300
 N2   N1 #1      C5     8   10   37    0     127.947     12.348      0.024      0.227      0.300
 C5   N1 #1      N2    37   10    8    0     127.947     12.348     -0.002     -0.016      0.300
 C2   N1 #1      C5     3   10   37    0     134.161     15.565     -0.022     -0.255      0.300
 C5   N1 #1      C2    37   10    3    0     134.161     15.565     -0.002     -0.021      0.300
 N1   N2 #2      C1    10    8   20    4      87.609      2.919      0.024      0.054      0.300
 C1   N2 #2      N1    20    8   10    4      87.609      2.919      0.037      0.081      0.300
 N1   N2 #2      H1    10    8   23    0     106.727     -0.061      0.024     -0.001      0.300
 H1   N2 #2      N1    23    8   10    0     106.727     -0.061      0.004      0.000      0.100
 C1   N2 #2      H1    20    8   23    0     114.006      0.647      0.037      0.008      0.128
 H1   N2 #2      C1    23    8   20    0     114.006      0.647      0.004      0.001      0.122
 N2   C1 #3      C2     8   20    3    4      86.488     -0.783      0.037     -0.022      0.300
 C2   C1 #3      N2     3   20    8    4      86.488     -0.783      0.003     -0.002      0.300
 N2   C1 #3      C3     8   20    1    0     111.717      0.627      0.037      0.017      0.300
 C3   C1 #3      N2     1   20    8    0     111.717      0.627      0.019      0.009      0.300
 N2   C1 #3      C4     8   20    1    0     112.509      1.419      0.037      0.039      0.300
 C4   C1 #3      N2     1   20    8    0     112.509      1.419      0.019      0.020      0.300
 C2   C1 #3      C3     3   20    1    0     114.998      0.058      0.003      0.000      0.300
 C3   C1 #3      C2     1   20    3    0     114.998      0.058      0.019      0.001      0.300
 C2   C1 #3      C4     3   20    1    0     115.250      0.310      0.003      0.001      0.300
 C4   C1 #3      C2     1   20    3    0     115.250      0.310      0.019      0.004      0.300
 C3   C1 #3      C4     1   20    1    0     113.136      0.005      0.019      0.000      0.300
 C4   C1 #3      C3     1   20    1    0     113.136      0.005      0.019      0.000      0.300
 N1   C2 #4      C1    10    3   20    4      87.973     -4.751     -0.022      0.078      0.300
 C1   C2 #4      N1    20    3   10    4      87.973     -4.751      0.003     -0.012      0.300
 N1   C2 #4      O1    10    3    7    0     135.026      7.874     -0.022     -0.152      0.353
 O1   C2 #4      N1     7    3   10    0     135.026      7.874     -0.013     -0.199      0.771
 C1   C2 #4      O1    20    3    7    0     137.000      7.508      0.003     -0.012     -0.181
 O1   C2 #4      C1     7    3   20    0     137.000      7.508     -0.013     -0.212      0.865
 C1   C3 #5      H2    20    1    5    0     110.660     -0.340      0.019     -0.005      0.327
 H2   C3 #5      C1     5    1   20    0     110.660     -0.340      0.003      0.000      0.069
 C1   C3 #5      H3    20    1    5    0     111.918      0.918      0.019      0.014      0.327
 H3   C3 #5      C1     5    1   20    0     111.918      0.918      0.003      0.001      0.069
 C1   C3 #5      H4    20    1    5    0     111.136      0.136      0.019      0.002      0.327
 H4   C3 #5      C1     5    1   20    0     111.136      0.136      0.003      0.000      0.069
 H2   C3 #5      H3     5    1    5    0     107.436     -1.400      0.003     -0.001      0.115
 H3   C3 #5      H2     5    1    5    0     107.436     -1.400      0.003     -0.001      0.115
 H2   C3 #5      H4     5    1    5    0     107.794     -1.042      0.003     -0.001      0.115
 H4   C3 #5      H2     5    1    5    0     107.794     -1.042      0.003     -0.001      0.115
 H3   C3 #5      H4     5    1    5    0     107.713     -1.123      0.003     -0.001      0.115
 H4   C3 #5      H3     5    1    5    0     107.713     -1.123      0.003     -0.001      0.115
 C1   C4 #6      H5    20    1    5    0     110.655     -0.345      0.019     -0.005      0.327
 H5   C4 #6      C1     5    1   20    0     110.655     -0.345      0.003      0.000      0.069
 C1   C4 #6      H6    20    1    5    0     111.148      0.148      0.019      0.002      0.327
 H6   C4 #6      C1     5    1   20    0     111.148      0.148      0.003      0.000      0.069
 C1   C4 #6      H7    20    1    5    0     111.893      0.893      0.019      0.014      0.327
 H7   C4 #6      C1     5    1   20    0     111.893      0.893      0.003      0.000      0.069
 H5   C4 #6      H6     5    1    5    0     107.808     -1.028      0.003     -0.001      0.115
 H6   C4 #6      H5     5    1    5    0     107.808     -1.028      0.003     -0.001      0.115
 H5   C4 #6      H7     5    1    5    0     107.396     -1.440      0.003     -0.001      0.115
 H7   C4 #6      H5     5    1    5    0     107.396     -1.440      0.003     -0.001      0.115
 H6   C4 #6      H7     5    1    5    0     107.757     -1.079      0.003     -0.001      0.115
 H7   C4 #6      H6     5    1    5    0     107.757     -1.079      0.003     -0.001      0.115
 N1   C5 #7      C6    10   37   37    0     120.463      2.545     -0.002     -0.003      0.300
 C6   C5 #7      N1    37   37   10    0     120.463      2.545      0.027      0.052      0.300
 N1   C5 #7      C10   10   37   37    0     120.684      2.766     -0.002     -0.004      0.300
 C10  C5 #7      N1    37   37   10    0     120.684      2.766      0.025      0.053      0.300
 C6   C5 #7      C10   37   37   37    0     118.853     -1.124      0.027      0.032     -0.411
 C10  C5 #7      C6    37   37   37    0     118.853     -1.124      0.025      0.029     -0.411
 C5   C6 #8      C7    37   37   37    0     120.594      0.617      0.027     -0.017     -0.411
 C7   C6 #8      C5    37   37   37    0     120.594      0.617      0.024     -0.015     -0.411
 C5   C6 #8      H8    37   37    5    0     120.675      0.104      0.027      0.002      0.250
 H8   C6 #8      C5     5   37   37    0     120.675      0.104      0.003      0.000      0.279
 C7   C6 #8      H8    37   37    5    0     118.727     -1.844      0.024     -0.027      0.250
 H8   C6 #8      C7     5   37   37    0     118.727     -1.844      0.003     -0.003      0.279
 C6   C7 #9      C8    37   37   37    0     120.038      0.061      0.024     -0.001     -0.411
 C8   C7 #9      C6    37   37   37    0     120.038      0.061      0.019     -0.001     -0.411
 C6   C7 #9      H9    37   37    5    0     119.945     -0.626      0.024     -0.009      0.250
 H9   C7 #9      C6     5   37   37    0     119.945     -0.626      0.003     -0.001      0.279
 C8   C7 #9      H9    37   37    5    0     120.017     -0.554      0.019     -0.007      0.250
 H9   C7 #9      C8     5   37   37    0     120.017     -0.554      0.003     -0.001      0.279
 C7   C8 #10     C9    37   37   37    0     119.855     -0.122      0.019      0.002     -0.411
 C9   C8 #10     C7    37   37   37    0     119.855     -0.122      0.019      0.002     -0.411
 C7   C8 #10     H10   37   37    5    0     120.109     -0.462      0.019     -0.005      0.250
 H10  C8 #10     C7     5   37   37    0     120.109     -0.462      0.003     -0.001      0.279
 C9   C8 #10     H10   37   37    5    0     120.036     -0.535      0.019     -0.006      0.250
 H10  C8 #10     C9     5   37   37    0     120.036     -0.535      0.003     -0.001      0.279
 C8   C9 #11     C10   37   37   37    0     120.115      0.138      0.019     -0.003     -0.411
 C10  C9 #11     C8    37   37   37    0     120.115      0.138      0.024     -0.003     -0.411
 C8   C9 #11     H11   37   37    5    0     120.092     -0.479      0.019     -0.006      0.250
 H11  C9 #11     C8     5   37   37    0     120.092     -0.479      0.003     -0.001      0.279
 C10  C9 #11     H11   37   37    5    0     119.793     -0.778      0.024     -0.012      0.250
 H11  C9 #11     C10    5   37   37    0     119.793     -0.778      0.003     -0.002      0.279
 C5   C10 #12    C9    37   37   37    0     120.545      0.568      0.025     -0.015     -0.411
 C9   C10 #12    C5    37   37   37    0     120.545      0.568      0.024     -0.014     -0.411
 C5   C10 #12    H12   37   37    5    0     120.900      0.329      0.025      0.005      0.250
 H12  C10 #12    C5     5   37   37    0     120.900      0.329      0.004      0.001      0.279
 C9   C10 #12    H12   37   37    5    0     118.555     -2.016      0.024     -0.030      0.250
 H12  C10 #12    C9     5   37   37    0     118.555     -2.016      0.004     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3628


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C2   C5 #7          8 10  3 37         1.011       0.000     -0.020
 N2   N1   C5   C2 #4          8 10 37  3        -1.271      -0.001     -0.020
 C2   N1   C5   N2 #2          3 10 37  8         1.397      -0.001     -0.020
 N1   N2   C1   H1 #14        10  8 20 23       -60.733       0.000      0.000
 N1   N2   H1   C1 #3         10  8 23 20        65.519       0.000      0.000
 C1   N2   H1   N1 #1         20  8 23 10       -72.578       0.000      0.000
 N1   C2   C1   O1 #13        10  3 20  7         0.138       0.000      0.129
 N1   C2   O1   C1 #3         10  3  7 20        -0.196       0.000      0.129
 C1   C2   O1   N1 #1         20  3  7 10         0.203       0.000      0.129
 N1   C5   C6   C10 #12       10 37 37 37         0.060       0.000      0.035
 N1   C5   C10  C6 #8         10 37 37 37        -0.060       0.000      0.035
 C6   C5   C10  N1 #1         37 37 37 10         0.059       0.000      0.035
 C5   C6   C7   H8 #21        37 37 37  5        -0.694       0.000      0.015
 C5   C6   H8   C7 #9         37 37  5 37         0.695       0.000      0.015
 C7   C6   H8   C5 #7         37 37  5 37        -0.681       0.000      0.015
 C6   C7   C8   H9 #22        37 37 37  5        -0.270       0.000      0.015
 C6   C7   H9   C8 #10        37 37  5 37         0.269       0.000      0.015
 C8   C7   H9   C6 #8         37 37  5 37        -0.269       0.000      0.015
 C7   C8   C9   H10 #23       37 37 37  5        -0.243       0.000      0.015
 C7   C8   H10  C9 #11        37 37  5 37         0.244       0.000      0.015
 C9   C8   H10  C7 #9         37 37  5 37        -0.243       0.000      0.015
 C8   C9   C10  H11 #24       37 37 37  5        -0.102       0.000      0.015
 C8   C9   H11  C10 #12       37 37  5 37         0.102       0.000      0.015
 C10  C9   H11  C8 #10        37 37  5 37        -0.102       0.000      0.015
 C5   C10  C9   H12 #25       37 37 37  5         0.000       0.000      0.015
 C5   C10  H12  C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C10  H12  C5 #7         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0011


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C2       10   8  20   3     4       1.606     0.299   0.000   0.000   0.300
 N1   N2 #2      C1 #3      C3       10   8  20   1     0    -113.943     0.341   0.000   0.000   0.350
 N1   N2 #2      C1 #3      C4       10   8  20   1     0     117.531     0.349   0.000   0.000   0.350
 N1   C2 #4      C1 #3      N2       10   3  20   8     4      -1.672    -0.299   0.000   0.000  -0.300
 N1   C2 #4      C1 #3      C3       10   3  20   1     0     110.689    -0.283   0.000   0.000  -0.300
 N1   C2 #4      C1 #3      C4       10   3  20   1     0    -114.946    -0.295   0.000   0.000  -0.300
 N1   C5 #7      C6 #8      C7       10  37  37  37     0     179.746     0.000   0.000   7.000   0.000
 N1   C5 #7      C6 #8      H8       10  37  37   5     0      -1.061     0.002   0.000   7.000   0.000
 N1   C5 #7      C10 #12    C9       10  37  37  37     0    -179.712     0.000   0.000   7.000   0.000
 N1   C5 #7      C10 #12    H12      10  37  37   5     0       0.255     0.000   0.000   7.000   0.000
 N2   N1 #1      C2 #4      C1        8  10   3  20     4       1.793     0.006   0.000   6.000   0.000
 N2   N1 #1      C2 #4      O1        8  10   3   7     0    -178.011     0.007   0.000   6.000   0.000
 N2   N1 #1      C5 #7      C6        8  10  37  37     0      -3.026     0.017   0.000   6.000   0.000
 N2   N1 #1      C5 #7      C10       8  10  37  37     0     177.043     0.016   0.000   6.000   0.000
 N2   C1 #3      C2 #4      O1        8  20   3   7     0     178.126     0.001   0.000   0.400   0.400
 N2   C1 #3      C3 #5      H2        8  20   1   5     0     170.166     0.023   0.000   0.000   0.350
 N2   C1 #3      C3 #5      H3        8  20   1   5     0      50.371     0.022   0.000   0.000   0.350
 N2   C1 #3      C3 #5      H4        8  20   1   5     0     -70.103     0.024   0.000   0.000   0.350
 N2   C1 #3      C4 #6      H5        8  20   1   5     0    -171.023     0.019   0.000   0.000   0.350
 N2   C1 #3      C4 #6      H6        8  20   1   5     0      69.224     0.020   0.000   0.000   0.350
 N2   C1 #3      C4 #6      H7        8  20   1   5     0     -51.298     0.018   0.000   0.000   0.350
 C1   N2 #2      N1 #1      C2       20   8  10   3     4      -1.842     0.000   0.000   0.000   0.000
 C1   N2 #2      N1 #1      C5       20   8  10  37     0     179.440     0.000   0.000   0.000   0.000
 C1   C2 #4      N1 #1      C5       20   3  10  37     0    -179.617     0.000   0.000   6.000   0.000
 C2   N1 #1      N2 #2      H1        3  10   8  23     0     112.528     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #7      C6        3  10  37  37     0     178.745     0.003   0.000   6.000   0.000
 C2   N1 #1      C5 #7      C10       3  10  37  37     0      -1.186     0.003   0.000   6.000   0.000
 C2   C1 #3      N2 #2      H1        3  20   8  23     0    -105.656     0.303   0.000   0.000   0.350
 C2   C1 #3      C3 #5      H2        3  20   1   5     0      73.680     0.043   0.000   0.000   0.350
 C2   C1 #3      C3 #5      H3        3  20   1   5     0     -46.115     0.044   0.000   0.000   0.350
 C2   C1 #3      C3 #5      H4        3  20   1   5     0    -166.590     0.041   0.000   0.000   0.350
 C2   C1 #3      C4 #6      H5        3  20   1   5     0     -74.008     0.045   0.000   0.000   0.350
 C2   C1 #3      C4 #6      H6        3  20   1   5     0     166.239     0.043   0.000   0.000   0.350
 C2   C1 #3      C4 #6      H7        3  20   1   5     0      45.717     0.047   0.000   0.000   0.350
 C3   C1 #3      N2 #2      H1        1  20   8  23     0     138.795     0.272   0.000   0.000   0.350
 C3   C1 #3      C2 #4      O1        1  20   3   7     0     -69.514     0.375   0.000   0.400   0.400
 C3   C1 #3      C4 #6      H5        1  20   1   5     0      61.196     0.000   0.000   0.000   0.350
 C3   C1 #3      C4 #6      H6        1  20   1   5     0     -58.557     0.000   0.000   0.000   0.350
 C3   C1 #3      C4 #6      H7        1  20   1   5     0    -179.079     0.000   0.000   0.000   0.350
 C4   C1 #3      N2 #2      H1        1  20   8  23     0      10.269     0.325   0.000   0.000   0.350
 C4   C1 #3      C2 #4      O1        1  20   3   7     0      64.852     0.334   0.000   0.400   0.400
 C4   C1 #3      C3 #5      H2        1  20   1   5     0     -61.641     0.001   0.000   0.000   0.350
 C4   C1 #3      C3 #5      H3        1  20   1   5     0     178.564     0.000   0.000   0.000   0.350
 C4   C1 #3      C3 #5      H4        1  20   1   5     0      58.090     0.001   0.000   0.000   0.350
 C5   N1 #1      N2 #2      H1       37  10   8  23     0     -66.189     0.000   0.000   0.000   0.000
 C5   N1 #1      C2 #4      O1       37  10   3   7     0       0.579     0.001   0.000   6.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0       0.066     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H9       37  37  37   5     0     179.755     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     C8       37  37  37  37     0      -0.135     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     H11      37  37  37   5     0     179.983     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    C9       37  37  37  37     0       0.357     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    H12      37  37  37   5     0    -179.677     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0       0.161     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H10      37  37  37   5     0     179.880     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      C10      37  37  37  37     0      -0.322     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.127     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H11      37  37  37   5     0     179.755     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H8       37  37  37   5     0    -179.143     0.002   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H12      37  37  37   5     0     179.898     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H9       37  37  37   5     0    -179.528     0.000   0.000   7.000   0.000
 C10  C5 #7      C6 #8      H8       37  37  37   5     0     178.871     0.003   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H10      37  37  37   5     0    -179.846     0.000   0.000   7.000   0.000
 H8   C6 #8      C7 #9      H9        5  37  37   5     0       0.546     0.001   0.000   7.000   0.000
 H9   C7 #9      C8 #10     H10       5  37  37   5     0       0.192     0.000   0.000   7.000   0.000
 H10  C8 #10     C9 #11     H11       5  37  37   5     0       0.036     0.000   0.000   7.000   0.000
 H11  C9 #11     C10 #12    H12       5  37  37   5     0       0.016     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.1773


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    46.773    21.071    44.523   -23.452    25.272     0.430

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      N1 #1       3.093    0.511    1.155   -0.644    0.000  3.914  0.070 
 C4 #6      N1 #1       3.136    0.405    0.995   -0.589    0.000  3.914  0.070 
 C5 #7      C1 #3       3.396    0.175    0.610   -0.435    2.220  4.075  0.067 
 C5 #7      C3 #5       4.391   -0.056    0.025   -0.081    0.000  4.075  0.067 
 C5 #7      C4 #6       4.448   -0.054    0.021   -0.075    0.000  4.075  0.067 
 C6 #8      N2 #2       2.968    1.746    2.891   -1.144    7.161  4.115  0.069 
 C6 #8      C1 #3       4.240   -0.063    0.040   -0.103   -3.049  4.075  0.067 
 C6 #8      C2 #4       3.739   -0.033    0.209   -0.242   -5.689  4.095  0.067 
 C7 #9      N1 #1       3.705   -0.034    0.211   -0.245    1.672  4.055  0.068 
 C7 #9      N2 #2       4.365   -0.062    0.032   -0.094    6.528  4.115  0.069 
 C8 #10     N1 #1       4.201   -0.065    0.043   -0.108    1.968  4.055  0.068 
 C8 #10     C5 #7       2.808    3.783    5.581   -1.798   -1.529  4.193  0.068 
 C9 #11     N1 #1       3.705   -0.034    0.210   -0.245    1.671  4.055  0.068 
 C9 #11     C2 #4       4.450   -0.055    0.023   -0.078   -6.387  4.095  0.067 
 C9 #11     C6 #8       2.786    4.082    5.972   -1.889    1.976  4.193  0.068 
 C10 #12    N2 #2       3.761   -0.036    0.213   -0.249    5.671  4.115  0.069 
 C10 #12    C1 #3       4.322   -0.059    0.031   -0.090   -2.992  4.075  0.067 
 C10 #12    C2 #4       3.055    1.116    2.008   -0.892   -6.942  4.095  0.067 
 C10 #12    C7 #9       2.788    4.057    5.939   -1.882    1.975  4.193  0.068 
 O1 #13     N2 #2       3.281    0.063    0.415   -0.352   24.657  3.805  0.067 
 O1 #13     C3 #5       3.340   -0.004    0.277   -0.281    0.000  3.747  0.067 
 O1 #13     C4 #6       3.319    0.006    0.299   -0.293    0.000  3.747  0.067 
 O1 #13     C5 #7       3.176    0.282    0.756   -0.474   -5.148  3.916  0.061 
 O1 #13     C10 #12     3.181    0.274    0.744   -0.469    8.787  3.916  0.061 
 H1 #14     C2 #4       2.699    0.129    0.370   -0.241   18.822  3.299  0.033 
 H1 #14     C3 #5       3.313   -0.033    0.029   -0.061    0.000  3.276  0.033 
 H1 #14     C4 #6       2.544    0.315    0.656   -0.340    0.000  3.276  0.033 
 H1 #14     C5 #7       2.796    0.113    0.337   -0.224    3.686  3.403  0.031 
 H1 #14     C6 #8       3.017    0.003    0.140   -0.137   -5.847  3.403  0.031 
 H2 #15     N1 #1       3.818   -0.026    0.012   -0.038    0.000  3.563  0.030 
 H2 #15     N2 #2       3.440   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H2 #15     C2 #4       2.953    0.122    0.333   -0.211    0.000  3.633  0.027 
 H2 #15     C4 #6       2.817    0.238    0.513   -0.275    0.000  3.599  0.028 
 H2 #15     O1 #13      3.357   -0.035    0.027   -0.062    0.000  3.280  0.036 
 H3 #16     N1 #1       3.069    0.029    0.187   -0.157    0.000  3.563  0.030 
 H3 #16     N2 #2       2.707    0.528    0.923   -0.395    0.000  3.667  0.028 
 H3 #16     C2 #4       2.768    0.346    0.665   -0.320    0.000  3.633  0.027 
 H3 #16     C4 #6       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H3 #16     O1 #13      3.478   -0.032    0.017   -0.049    0.000  3.280  0.036 
 H4 #17     N1 #1       3.806   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H4 #17     N2 #2       2.847    0.266    0.553   -0.286    0.000  3.667  0.028 
 H4 #17     C2 #4       3.510   -0.026    0.042   -0.069    0.000  3.633  0.027 
 H4 #17     C4 #6       2.797    0.266    0.554   -0.288    0.000  3.599  0.028 
 H5 #18     N1 #1       3.857   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H5 #18     N2 #2       3.449   -0.023    0.060   -0.083    0.000  3.667  0.028 
 H5 #18     C2 #4       2.960    0.117    0.325   -0.208    0.000  3.633  0.027 
 H5 #18     C3 #5       2.813    0.243    0.520   -0.277    0.000  3.599  0.028 
 H5 #18     O1 #13      3.340   -0.036    0.029   -0.064    0.000  3.280  0.036 
 H5 #18     H2 #15      2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H6 #19     N1 #1       3.839   -0.025    0.011   -0.036    0.000  3.563  0.030 
 H6 #19     N2 #2       2.854    0.257    0.539   -0.282    0.000  3.667  0.028 
 H6 #19     C2 #4       3.512   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H6 #19     C3 #5       2.801    0.260    0.546   -0.286    0.000  3.599  0.028 
 H6 #19     H1 #14      2.751   -0.021    0.025   -0.047    0.000  2.792  0.021 
 H6 #19     H4 #17      2.610    0.007    0.107   -0.100    0.000  2.970  0.022 
 H7 #20     N1 #1       3.142    0.006    0.141   -0.135    0.000  3.563  0.030 
 H7 #20     N2 #2       2.729    0.478    0.854   -0.376    0.000  3.667  0.028 
 H7 #20     C2 #4       2.770    0.343    0.661   -0.318    0.000  3.633  0.027 
 H7 #20     C3 #5       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H7 #20     O1 #13      3.438   -0.033    0.020   -0.053    0.000  3.280  0.036 
 H7 #20     H1 #14      2.422    0.015    0.122   -0.107    0.000  2.792  0.021 
 H8 #21     N1 #1       2.675    0.456    0.836   -0.380   -2.303  3.563  0.030 
 H8 #21     N2 #2       2.661    0.653    1.094   -0.441  -10.632  3.667  0.028 
 H8 #21     C8 #10      3.393   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #21     C9 #11      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H8 #21     C10 #12     3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H8 #21     H1 #14      2.593   -0.015    0.053   -0.068    6.784  2.792  0.021 
 H9 #22     C5 #7       3.414   -0.006    0.091   -0.098    1.262  3.793  0.025 
 H9 #22     C9 #11      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #22     C10 #12     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H9 #22     H8 #21      2.462    0.064    0.210   -0.146    2.230  2.970  0.022 
 H10 #23    C5 #7       3.895   -0.024    0.017   -0.041    1.477  3.793  0.025 
 H10 #23    C6 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #23    C10 #12     3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #23    H9 #22      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H11 #24    C5 #7       3.411   -0.006    0.092   -0.098    1.263  3.793  0.025 
 H11 #24    C6 #8       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H11 #24    C7 #9       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H11 #24    H10 #23     2.482    0.053    0.192   -0.138    2.213  2.970  0.022 
 H12 #25    N1 #1       2.682    0.441    0.815   -0.374   -2.297  3.563  0.030 
 H12 #25    C2 #4       2.796    0.300    0.600   -0.300   10.099  3.633  0.027 
 H12 #25    C6 #8       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H12 #25    C7 #9       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H12 #25    C8 #10      3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H12 #25    O1 #13      2.511    0.425    0.833   -0.408  -11.084  3.280  0.036 
 H12 #25    H11 #24     2.458    0.067    0.214   -0.148    2.234  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUTZEZ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    O1 #2         6    C1 #3         1    H1 #4         5
 H2 #5         5    H3 #6         5    H4 #7         5    H2B #8        5
 H4B #9        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     O1 #2       OR     C1 #3       CR     H1 #4       HSI 
 H2 #5       HSI    H3 #6       HC     H4 #7       HC     H2B #8      HSI 
 H4B #9      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.897    O1 #2     -0.577    C1 #3      0.280    H1 #4     -0.200
 H2 #5     -0.200    H3 #6      0.000    H4 #7      0.000    H2B #8    -0.200
 H4B #9     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    O1 #2      0.000    C1 #3      0.000    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000    H4 #7      0.000    H2B #8     0.000
 H4B #9     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -8.61144
 
 Bond Stretching          0.01234
 Angle Bending            0.58221
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.01180
 Bond Torsion
     Rotatable Bonds      0.00085
     Ring Bonds           0.00000
     Total Torsion        0.00085
 Nonbonded
     vdW Repulsion        5.43881
     vdW Attraction      -2.29037
     Net vdW              3.14845
 Electrostatic          -12.36708
 
     RMS gradient =  1.18E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     O1 #2         19    6     0      1.663    1.660    0.003     0.003     4.661
 SI1 #1     H1 #4         19    5     0      1.482    1.485   -0.003     0.001     2.254
 SI1 #1     H2 #5         19    5     0      1.483    1.485   -0.002     0.000     2.254
 SI1 #1     H2B #8        19    5     0      1.483    1.485   -0.002     0.000     2.254
 O1 #2      C1 #3          6    1     0      1.418    1.418    0.000     0.000     5.047
 C1 #3      H3 #6          1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #3      H4 #7          1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #3      H4B #9         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.0123


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     H1     6   19    5    0     109.753    109.677      0.076      0.000      0.520
 O1   SI1 #1     H2     6   19    5    0     109.093    109.677     -0.584      0.004      0.520
 O1   SI1 #1     H2B    6   19    5    0     109.094    109.677     -0.583      0.004      0.520
 H1   SI1 #1     H2     5   19    5    0     109.950    108.699      1.251      0.009      0.258
 H1   SI1 #1     H2B    5   19    5    0     109.950    108.699      1.251      0.009      0.258
 H2   SI1 #1     H2B    5   19    5    0     108.978    108.699      0.279      0.000      0.258
 SI1  O1 #2      C1    19    6    1    0     118.276    114.943      3.333      0.260      1.093
 O1   C1 #3      H3     6    1    5    0     108.112    108.577     -0.465      0.004      0.781
 O1   C1 #3      H4     6    1    5    0     111.304    108.577      2.727      0.125      0.781
 O1   C1 #3      H4B    6    1    5    0     111.304    108.577      2.727      0.125      0.781
 H3   C1 #3      H4     5    1    5    0     107.872    108.836     -0.964      0.011      0.516
 H3   C1 #3      H4B    5    1    5    0     107.872    108.836     -0.964      0.011      0.516
 H4   C1 #3      H4B    5    1    5    0     110.229    108.836      1.393      0.022      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.5822


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     H1     6   19    5    0     109.753      0.076      0.003      0.000      0.150
 O1   SI1 #1     H2     6   19    5    0     109.093     -0.584      0.003     -0.001      0.150
 O1   SI1 #1     H2B    6   19    5    0     109.094     -0.583      0.003     -0.001      0.150
 SI1  O1 #2      C1    19    6    1    0     118.276      3.333      0.003      0.012      0.500
 C1   O1 #2      SI1    1    6   19    0     118.276      3.333      0.000      0.000      0.300
 O1   C1 #3      H3     6    1    5    0     108.112     -0.465      0.000      0.000      0.436
 H3   C1 #3      O1     5    1    6    0     108.112     -0.465      0.002      0.000      0.013
 O1   C1 #3      H4     6    1    5    0     111.304      2.727      0.000      0.000      0.436
 H4   C1 #3      O1     5    1    6    0     111.304      2.727      0.003      0.000      0.013
 O1   C1 #3      H4B    6    1    5    0     111.304      2.727      0.000      0.000      0.436
 H4B  C1 #3      O1     5    1    6    0     111.304      2.727      0.003      0.000      0.013
 H3   C1 #3      H4     5    1    5    0     107.872     -0.964      0.002      0.000      0.115
 H4   C1 #3      H3     5    1    5    0     107.872     -0.964      0.003     -0.001      0.115
 H3   C1 #3      H4B    5    1    5    0     107.872     -0.964      0.002      0.000      0.115
 H4B  C1 #3      H3     5    1    5    0     107.872     -0.964      0.003     -0.001      0.115
 H4   C1 #3      H4B    5    1    5    0     110.229      1.393      0.003      0.001      0.115
 H4B  C1 #3      H4     5    1    5    0     110.229      1.393      0.003      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0118


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  O1 #2      C1 #3      H3       19   6   1   5     0     180.000     0.000   0.000   0.000   0.200
 SI1  O1 #2      C1 #3      H4       19   6   1   5     0      61.697     0.000   0.000   0.000   0.200
 SI1  O1 #2      C1 #3      H4B      19   6   1   5     0     -61.698     0.000   0.000   0.000   0.200
 C1   O1 #2      SI1 #1     H1        1   6  19   5     0     180.000     0.000   0.000   0.000   0.150
 C1   O1 #2      SI1 #1     H2        1   6  19   5     0     -59.473     0.000   0.000   0.000   0.150
 C1   O1 #2      SI1 #1     H2B       1   6  19   5     0      59.473     0.000   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =     0.0008


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.218     3.148     5.439    -2.290   -12.367     0.001

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #4      C1 #3       3.877   -0.024    0.011   -0.034   -3.551  3.599  0.028 
 H2 #5      C1 #3       3.114    0.023    0.167   -0.144   -4.408  3.599  0.028 
 H3 #6      SI1 #1      3.572    0.090    0.309   -0.220    0.000  4.290  0.033 
 H4 #7      SI1 #1      2.924    1.560    2.350   -0.790    0.000  4.290  0.033 
 H4 #7      H2 #5       2.830   -0.019    0.040   -0.059    0.000  2.970  0.022 
 H2B #8     C1 #3       3.114    0.023    0.167   -0.144   -4.408  3.599  0.028 
 H4B #9     SI1 #1      2.924    1.560    2.350   -0.790    0.000  4.290  0.033 
 H4B #9     H2B #8      2.830   -0.019    0.040   -0.059    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUVDOP

 RING  1 HAS   4 SUBRINGS
  SUBRING           3 IS A 3-MEMBERED RING
      PI PAIR ON SP2-N           7
      PI PAIR ON SP2-N           9
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           8
      PI PAIR ON SP2-N           7
 SUBRING  2 has  4 PI electrons
      PI PAIR ON SP2-N           8
      PI PAIR ON SP2-N           9
 SUBRING  4 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         6    O4 #4         7
 O5 #5         7    O6 #6         7    N1 #7         8    N2 #8         8
 N3 #9         8    C1 #10        1    C2 #11        1    C3 #12        1
 C4 #13        1    C5 #14        1    C6 #15        1    C7 #16        3
 C8 #17        3    C9 #18        3    C10 #19       1    C11 #20       1
 C12 #21       1    H1 #22        5    H2 #23        5    H3 #24        5
 H4 #25        5    H5 #26        5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5    H10 #31       5    H11 #32       5
 H12 #33       5    H13 #34       5    H14 #35       5    H15 #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   O2 #2       OC=O   O3 #3       OC=O   O4 #4       O=CO
 O5 #5       O=CO   O6 #6       O=CO   N1 #7       NR     N2 #8       NR  
 N3 #9       NR     C1 #10      CR     C2 #11      CR     C3 #12      CR  
 C4 #13      CR     C5 #14      CR     C6 #15      CR     C7 #16      COO 
 C8 #17      COO    C9 #18      COO    C10 #19     CR     C11 #20     CR  
 C12 #21     CR     H1 #22      HC     H2 #23      HC     H3 #24      HC  
 H4 #25      HC     H5 #26      HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC     H10 #31     HC     H11 #32     HC  
 H12 #33     HC     H13 #34     HC     H14 #35     HC     H15 #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.430    O2 #2     -0.430    O3 #3     -0.430    O4 #4     -0.570
 O5 #5     -0.570    O6 #6     -0.570    N1 #7     -0.270    N2 #8     -0.270
 N3 #9     -0.270    C1 #10     0.280    C2 #11     0.270    C3 #12     0.280
 C4 #13     0.270    C5 #14     0.280    C6 #15     0.270    C7 #16     0.659
 C8 #17     0.659    C9 #18     0.659    C10 #19    0.061    C11 #20    0.061
 C12 #21    0.061    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000    H15 #36    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    O6 #6      0.000    N1 #7      0.000    N2 #8      0.000
 N3 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    C9 #18     0.000    C10 #19    0.000    C11 #20    0.000
 C12 #21    0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000    H15 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.54770
 
 Bond Stretching          2.66833
 Angle Bending           20.76970
 Out-of-Plane Bending     0.01349
 Stretch-Bend             0.18033
 Bond Torsion
     Rotatable Bonds     -3.97847
     Ring Bonds           3.68400
     Total Torsion       -0.29448
 Nonbonded
     vdW Repulsion       68.52662
     vdW Attraction     -44.82124
     Net vdW             23.70538
 Electrostatic          -18.49505
 
     RMS gradient =  7.96E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #10         6    1     0      1.430    1.418    0.012     0.049     5.047
 O1 #1      C7 #16         6    3     0      1.360    1.355    0.005     0.012     5.801
 O2 #2      C3 #12         6    1     0      1.430    1.418    0.012     0.049     5.047
 O2 #2      C8 #17         6    3     0      1.360    1.355    0.005     0.012     5.801
 O3 #3      C5 #14         6    1     0      1.430    1.418    0.012     0.049     5.047
 O3 #3      C9 #18         6    3     0      1.360    1.355    0.005     0.012     5.801
 O4 #4      C7 #16         7    3     0      1.221    1.222   -0.001     0.000    12.950
 O5 #5      C8 #17         7    3     0      1.221    1.222   -0.001     0.000    12.950
 O6 #6      C9 #18         7    3     0      1.221    1.222   -0.001     0.000    12.950
 N1 #7      N2 #8          8    8     0      1.452    1.420    0.032     0.229     3.264
 N1 #7      N3 #9          8    8     0      1.452    1.420    0.032     0.230     3.264
 N1 #7      C2 #11         8    1     0      1.481    1.451    0.030     0.309     5.084
 N2 #8      N3 #9          8    8     0      1.452    1.420    0.032     0.230     3.264
 N2 #8      C4 #13         8    1     0      1.481    1.451    0.030     0.309     5.084
 N3 #9      C6 #15         8    1     0      1.481    1.451    0.030     0.309     5.084
 C1 #10     C2 #11         1    1     0      1.531    1.508    0.023     0.151     4.258
 C1 #10     C6 #15         1    1     0      1.527    1.508    0.019     0.112     4.258
 C1 #10     H1 #22         1    5     0      1.100    1.093    0.007     0.019     4.766
 C2 #11     C3 #12         1    1     0      1.527    1.508    0.019     0.111     4.258
 C2 #11     H2 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #12     C4 #13         1    1     0      1.531    1.508    0.023     0.150     4.258
 C3 #12     H3 #24         1    5     0      1.100    1.093    0.007     0.019     4.766
 C4 #13     C5 #14         1    1     0      1.527    1.508    0.019     0.112     4.258
 C4 #13     H4 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #14     C6 #15         1    1     0      1.531    1.508    0.023     0.150     4.258
 C5 #14     H5 #26         1    5     0      1.100    1.093    0.007     0.019     4.766
 C6 #15     H6 #27         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #16     C10 #19        3    1     0      1.497    1.492    0.005     0.008     4.190
 C8 #17     C11 #20        3    1     0      1.497    1.492    0.005     0.008     4.190
 C9 #18     C12 #21        3    1     0      1.497    1.492    0.005     0.008     4.190
 C10 #19    H7 #28         1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #19    H8 #29         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #19    H9 #30         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #20    H10 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #20    H11 #32        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #20    H12 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #21    H13 #34        1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #21    H14 #35        1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #21    H15 #36        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.6683


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C7     1    6    3    0     115.121    108.055      7.066      0.961      0.923
 C3   O2 #2      C8     1    6    3    0     115.122    108.055      7.067      0.961      0.923
 C5   O3 #3      C9     1    6    3    0     115.122    108.055      7.067      0.961      0.923
 N2   N1 #7      N3     8    8    8    3      60.001     60.000      0.001      0.000      0.230
 N2   N1 #7      C2     8    8    1    0     107.282    105.708      1.574      0.072      1.347
 N3   N1 #7      C2     8    8    1    0     107.271    105.708      1.563      0.071      1.347
 N1   N2 #8      N3     8    8    8    3      60.001     60.000      0.001      0.000      0.230
 N1   N2 #8      C4     8    8    1    0     107.270    105.708      1.562      0.071      1.347
 N3   N2 #8      C4     8    8    1    0     107.280    105.708      1.572      0.072      1.347
 N1   N3 #9      N2     8    8    8    3      59.999     60.000     -0.001      0.000      0.230
 N1   N3 #9      C6     8    8    1    0     107.280    105.708      1.572      0.072      1.347
 N2   N3 #9      C6     8    8    1    0     107.271    105.708      1.563      0.071      1.347
 O1   C1 #10     C2     6    1    1    0     116.400    108.133      8.267      1.401      0.992
 O1   C1 #10     C6     6    1    1    0     112.052    108.133      3.919      0.325      0.992
 O1   C1 #10     H1     6    1    5    0     108.903    108.577      0.326      0.002      0.781
 C2   C1 #10     C6     1    1    1    0      99.372    109.608    -10.236      2.094      0.851
 C2   C1 #10     H1     1    1    5    0     110.734    110.549      0.185      0.000      0.636
 C6   C1 #10     H1     1    1    5    0     108.944    110.549     -1.605      0.036      0.636
 N1   C2 #11     C1     8    1    1    0     102.288    108.290     -6.002      0.639      0.777
 N1   C2 #11     C3     8    1    1    0     102.353    108.290     -5.937      0.625      0.777
 N1   C2 #11     H2     8    1    5    0     113.065    110.297      2.768      0.108      0.653
 C1   C2 #11     C3     1    1    1    0     114.270    109.608      4.662      0.392      0.851
 C1   C2 #11     H2     1    1    5    0     112.458    110.549      1.909      0.050      0.636
 C3   C2 #11     H2     1    1    5    0     111.648    110.549      1.099      0.017      0.636
 O2   C3 #12     C2     6    1    1    0     112.053    108.133      3.920      0.325      0.992
 O2   C3 #12     C4     6    1    1    0     116.402    108.133      8.269      1.401      0.992
 O2   C3 #12     H3     6    1    5    0     108.902    108.577      0.325      0.002      0.781
 C2   C3 #12     C4     1    1    1    0      99.373    109.608    -10.235      2.094      0.851
 C2   C3 #12     H3     1    1    5    0     108.943    110.549     -1.606      0.036      0.636
 C4   C3 #12     H3     1    1    5    0     110.733    110.549      0.184      0.000      0.636
 N2   C4 #13     C3     8    1    1    0     102.289    108.290     -6.001      0.639      0.777
 N2   C4 #13     C5     8    1    1    0     102.353    108.290     -5.937      0.625      0.777
 N2   C4 #13     H4     8    1    5    0     113.067    110.297      2.770      0.108      0.653
 C3   C4 #13     C5     1    1    1    0     114.268    109.608      4.660      0.392      0.851
 C3   C4 #13     H4     1    1    5    0     112.461    110.549      1.912      0.050      0.636
 C5   C4 #13     H4     1    1    5    0     111.644    110.549      1.095      0.017      0.636
 O3   C5 #14     C4     6    1    1    0     112.053    108.133      3.920      0.325      0.992
 O3   C5 #14     C6     6    1    1    0     116.402    108.133      8.269      1.401      0.992
 O3   C5 #14     H5     6    1    5    0     108.903    108.577      0.326      0.002      0.781
 C4   C5 #14     C6     1    1    1    0      99.373    109.608    -10.235      2.094      0.851
 C4   C5 #14     H5     1    1    5    0     108.943    110.549     -1.606      0.036      0.636
 C6   C5 #14     H5     1    1    5    0     110.733    110.549      0.184      0.000      0.636
 N3   C6 #15     C1     8    1    1    0     102.353    108.290     -5.937      0.625      0.777
 N3   C6 #15     C5     8    1    1    0     102.289    108.290     -6.001      0.639      0.777
 N3   C6 #15     H6     8    1    5    0     113.067    110.297      2.770      0.108      0.653
 C1   C6 #15     C5     1    1    1    0     114.269    109.608      4.661      0.392      0.851
 C1   C6 #15     H6     1    1    5    0     111.644    110.549      1.095      0.017      0.636
 C5   C6 #15     H6     1    1    5    0     112.460    110.549      1.911      0.050      0.636
 O1   C7 #16     O4     6    3    7    0     125.274    124.425      0.849      0.018      1.155
 O1   C7 #16     C10    6    3    1    0     110.039    109.716      0.323      0.002      1.043
 O4   C7 #16     C10    7    3    1    0     124.682    124.410      0.272      0.002      0.938
 O2   C8 #17     O5     6    3    7    0     125.273    124.425      0.848      0.018      1.155
 O2   C8 #17     C11    6    3    1    0     110.040    109.716      0.324      0.002      1.043
 O5   C8 #17     C11    7    3    1    0     124.682    124.410      0.272      0.002      0.938
 O3   C9 #18     O6     6    3    7    0     125.273    124.425      0.848      0.018      1.155
 O3   C9 #18     C12    6    3    1    0     110.040    109.716      0.324      0.002      1.043
 O6   C9 #18     C12    7    3    1    0     124.682    124.410      0.272      0.002      0.938
 C7   C10 #19    H7     3    1    5    0     109.359    108.385      0.974      0.013      0.650
 C7   C10 #19    H8     3    1    5    0     109.855    108.385      1.470      0.030      0.650
 C7   C10 #19    H9     3    1    5    0     109.763    108.385      1.378      0.027      0.650
 H7   C10 #19    H8     5    1    5    0     108.461    108.836     -0.375      0.002      0.516
 H7   C10 #19    H9     5    1    5    0     108.769    108.836     -0.067      0.000      0.516
 H8   C10 #19    H9     5    1    5    0     110.602    108.836      1.766      0.035      0.516
 C8   C11 #20    H10    3    1    5    0     109.359    108.385      0.974      0.013      0.650
 C8   C11 #20    H11    3    1    5    0     109.856    108.385      1.471      0.031      0.650
 C8   C11 #20    H12    3    1    5    0     109.762    108.385      1.377      0.027      0.650
 H10  C11 #20    H11    5    1    5    0     108.461    108.836     -0.375      0.002      0.516
 H10  C11 #20    H12    5    1    5    0     108.770    108.836     -0.066      0.000      0.516
 H11  C11 #20    H12    5    1    5    0     110.602    108.836      1.766      0.035      0.516
 C9   C12 #21    H13    3    1    5    0     109.360    108.385      0.975      0.013      0.650
 C9   C12 #21    H14    3    1    5    0     109.855    108.385      1.470      0.030      0.650
 C9   C12 #21    H15    3    1    5    0     109.762    108.385      1.377      0.027      0.650
 H13  C12 #21    H14    5    1    5    0     108.461    108.836     -0.375      0.002      0.516
 H13  C12 #21    H15    5    1    5    0     108.770    108.836     -0.066      0.000      0.516
 H14  C12 #21    H15    5    1    5    0     110.602    108.836      1.766      0.035      0.516

     TOTAL ANGLE STRAIN ENERGY =    20.7697


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C7     1    6    3    0     115.121      7.066      0.012     -0.032     -0.153
 C7   O1 #1      C1     3    6    1    0     115.121      7.066      0.005      0.024      0.252
 C3   O2 #2      C8     1    6    3    0     115.122      7.067      0.012     -0.032     -0.153
 C8   O2 #2      C3     3    6    1    0     115.122      7.067      0.005      0.024      0.252
 C5   O3 #3      C9     1    6    3    0     115.122      7.067      0.012     -0.032     -0.153
 C9   O3 #3      C5     3    6    1    0     115.122      7.067      0.005      0.024      0.252
 N2   N1 #7      N3     8    8    8    5      60.001      0.001      0.032      0.000      0.300
 N3   N1 #7      N2     8    8    8    5      60.001      0.001      0.032      0.000      0.300
 N2   N1 #7      C2     8    8    1    0     107.282      1.574      0.032      0.038      0.300
 C2   N1 #7      N2     1    8    8    0     107.282      1.574      0.030      0.035      0.300
 N3   N1 #7      C2     8    8    1    0     107.271      1.563      0.032      0.038      0.300
 C2   N1 #7      N3     1    8    8    0     107.271      1.563      0.030      0.035      0.300
 N1   N2 #8      N3     8    8    8    5      60.001      0.001      0.032      0.000      0.300
 N3   N2 #8      N1     8    8    8    5      60.001      0.001      0.032      0.000      0.300
 N1   N2 #8      C4     8    8    1    0     107.270      1.562      0.032      0.038      0.300
 C4   N2 #8      N1     1    8    8    0     107.270      1.562      0.030      0.035      0.300
 N3   N2 #8      C4     8    8    1    0     107.280      1.572      0.032      0.038      0.300
 C4   N2 #8      N3     1    8    8    0     107.280      1.572      0.030      0.035      0.300
 N1   N3 #9      N2     8    8    8    5      59.999     -0.001      0.032      0.000      0.300
 N2   N3 #9      N1     8    8    8    5      59.999     -0.001      0.032      0.000      0.300
 N1   N3 #9      C6     8    8    1    0     107.280      1.572      0.032      0.038      0.300
 C6   N3 #9      N1     1    8    8    0     107.280      1.572      0.030      0.035      0.300
 N2   N3 #9      C6     8    8    1    0     107.271      1.563      0.032      0.038      0.300
 C6   N3 #9      N2     1    8    8    0     107.271      1.563      0.030      0.035      0.300
 O1   C1 #10     C2     6    1    1    0     116.400      8.267      0.012      0.102      0.417
 C2   C1 #10     O1     1    1    6    0     116.400      8.267      0.023      0.081      0.173
 O1   C1 #10     C6     6    1    1    0     112.052      3.919      0.012      0.048      0.417
 C6   C1 #10     O1     1    1    6    0     112.052      3.919      0.019      0.033      0.173
 O1   C1 #10     H1     6    1    5    0     108.903      0.326      0.012      0.004      0.436
 H1   C1 #10     O1     5    1    6    0     108.903      0.326      0.007      0.000      0.013
 C2   C1 #10     C6     1    1    1    0      99.372    -10.236      0.023     -0.120      0.206
 C6   C1 #10     C2     1    1    1    0      99.372    -10.236      0.019     -0.103      0.206
 C2   C1 #10     H1     1    1    5    0     110.734      0.185      0.023      0.002      0.227
 H1   C1 #10     C2     5    1    1    0     110.734      0.185      0.007      0.000      0.070
 C6   C1 #10     H1     1    1    5    0     108.944     -1.605      0.019     -0.018      0.227
 H1   C1 #10     C6     5    1    1    0     108.944     -1.605      0.007     -0.002      0.070
 N1   C2 #11     C1     8    1    1    0     102.288     -6.002      0.030     -0.127      0.282
 C1   C2 #11     N1     1    1    8    0     102.288     -6.002      0.023     -0.046      0.136
 N1   C2 #11     C3     8    1    1    0     102.353     -5.937      0.030     -0.126      0.282
 C3   C2 #11     N1     1    1    8    0     102.353     -5.937      0.019     -0.039      0.136
 N1   C2 #11     H2     8    1    5    0     113.065      2.768      0.030      0.074      0.358
 H2   C2 #11     N1     5    1    8    0     113.065      2.768      0.001      0.000      0.027
 C1   C2 #11     C3     1    1    1    0     114.270      4.662      0.023      0.055      0.206
 C3   C2 #11     C1     1    1    1    0     114.270      4.662      0.019      0.047      0.206
 C1   C2 #11     H2     1    1    5    0     112.458      1.909      0.023      0.025      0.227
 H2   C2 #11     C1     5    1    1    0     112.458      1.909      0.001      0.000      0.070
 C3   C2 #11     H2     1    1    5    0     111.648      1.099      0.019      0.012      0.227
 H2   C2 #11     C3     5    1    1    0     111.648      1.099      0.001      0.000      0.070
 O2   C3 #12     C2     6    1    1    0     112.053      3.920      0.012      0.048      0.417
 C2   C3 #12     O2     1    1    6    0     112.053      3.920      0.019      0.033      0.173
 O2   C3 #12     C4     6    1    1    0     116.402      8.269      0.012      0.102      0.417
 C4   C3 #12     O2     1    1    6    0     116.402      8.269      0.023      0.081      0.173
 O2   C3 #12     H3     6    1    5    0     108.902      0.325      0.012      0.004      0.436
 H3   C3 #12     O2     5    1    6    0     108.902      0.325      0.007      0.000      0.013
 C2   C3 #12     C4     1    1    1    0      99.373    -10.235      0.019     -0.103      0.206
 C4   C3 #12     C2     1    1    1    0      99.373    -10.235      0.023     -0.120      0.206
 C2   C3 #12     H3     1    1    5    0     108.943     -1.606      0.019     -0.018      0.227
 H3   C3 #12     C2     5    1    1    0     108.943     -1.606      0.007     -0.002      0.070
 C4   C3 #12     H3     1    1    5    0     110.733      0.184      0.023      0.002      0.227
 H3   C3 #12     C4     5    1    1    0     110.733      0.184      0.007      0.000      0.070
 N2   C4 #13     C3     8    1    1    0     102.289     -6.001      0.030     -0.127      0.282
 C3   C4 #13     N2     1    1    8    0     102.289     -6.001      0.023     -0.046      0.136
 N2   C4 #13     C5     8    1    1    0     102.353     -5.937      0.030     -0.126      0.282
 C5   C4 #13     N2     1    1    8    0     102.353     -5.937      0.019     -0.039      0.136
 N2   C4 #13     H4     8    1    5    0     113.067      2.770      0.030      0.075      0.358
 H4   C4 #13     N2     5    1    8    0     113.067      2.770      0.001      0.000      0.027
 C3   C4 #13     C5     1    1    1    0     114.268      4.660      0.023      0.055      0.206
 C5   C4 #13     C3     1    1    1    0     114.268      4.660      0.019      0.047      0.206
 C3   C4 #13     H4     1    1    5    0     112.461      1.912      0.023      0.025      0.227
 H4   C4 #13     C3     5    1    1    0     112.461      1.912      0.001      0.000      0.070
 C5   C4 #13     H4     1    1    5    0     111.644      1.095      0.019      0.012      0.227
 H4   C4 #13     C5     5    1    1    0     111.644      1.095      0.001      0.000      0.070
 O3   C5 #14     C4     6    1    1    0     112.053      3.920      0.012      0.048      0.417
 C4   C5 #14     O3     1    1    6    0     112.053      3.920      0.019      0.033      0.173
 O3   C5 #14     C6     6    1    1    0     116.402      8.269      0.012      0.102      0.417
 C6   C5 #14     O3     1    1    6    0     116.402      8.269      0.023      0.081      0.173
 O3   C5 #14     H5     6    1    5    0     108.903      0.326      0.012      0.004      0.436
 H5   C5 #14     O3     5    1    6    0     108.903      0.326      0.007      0.000      0.013
 C4   C5 #14     C6     1    1    1    0      99.373    -10.235      0.019     -0.103      0.206
 C6   C5 #14     C4     1    1    1    0      99.373    -10.235      0.023     -0.120      0.206
 C4   C5 #14     H5     1    1    5    0     108.943     -1.606      0.019     -0.018      0.227
 H5   C5 #14     C4     5    1    1    0     108.943     -1.606      0.007     -0.002      0.070
 C6   C5 #14     H5     1    1    5    0     110.733      0.184      0.023      0.002      0.227
 H5   C5 #14     C6     5    1    1    0     110.733      0.184      0.007      0.000      0.070
 N3   C6 #15     C1     8    1    1    0     102.353     -5.937      0.030     -0.126      0.282
 C1   C6 #15     N3     1    1    8    0     102.353     -5.937      0.019     -0.039      0.136
 N3   C6 #15     C5     8    1    1    0     102.289     -6.001      0.030     -0.127      0.282
 C5   C6 #15     N3     1    1    8    0     102.289     -6.001      0.023     -0.046      0.136
 N3   C6 #15     H6     8    1    5    0     113.067      2.770      0.030      0.075      0.358
 H6   C6 #15     N3     5    1    8    0     113.067      2.770      0.001      0.000      0.027
 C1   C6 #15     C5     1    1    1    0     114.269      4.661      0.019      0.047      0.206
 C5   C6 #15     C1     1    1    1    0     114.269      4.661      0.023      0.055      0.206
 C1   C6 #15     H6     1    1    5    0     111.644      1.095      0.019      0.012      0.227
 H6   C6 #15     C1     5    1    1    0     111.644      1.095      0.001      0.000      0.070
 C5   C6 #15     H6     1    1    5    0     112.460      1.911      0.023      0.025      0.227
 H6   C6 #15     C5     5    1    1    0     112.460      1.911      0.001      0.000      0.070
 O1   C7 #16     O4     6    3    7    0     125.274      0.849      0.005      0.006      0.494
 O4   C7 #16     O1     7    3    6    0     125.274      0.849     -0.001     -0.001      0.578
 O1   C7 #16     C10    6    3    1    0     110.039      0.323      0.005      0.003      0.732
 C10  C7 #16     O1     1    3    6    0     110.039      0.323      0.005      0.001      0.338
 O4   C7 #16     C10    7    3    1    0     124.682      0.272     -0.001      0.000      0.856
 C10  C7 #16     O4     1    3    7    0     124.682      0.272      0.005      0.001      0.154
 O2   C8 #17     O5     6    3    7    0     125.273      0.848      0.005      0.006      0.494
 O5   C8 #17     O2     7    3    6    0     125.273      0.848     -0.001     -0.001      0.578
 O2   C8 #17     C11    6    3    1    0     110.040      0.324      0.005      0.003      0.732
 C11  C8 #17     O2     1    3    6    0     110.040      0.324      0.005      0.001      0.338
 O5   C8 #17     C11    7    3    1    0     124.682      0.272     -0.001      0.000      0.856
 C11  C8 #17     O5     1    3    7    0     124.682      0.272      0.005      0.001      0.154
 O3   C9 #18     O6     6    3    7    0     125.273      0.848      0.005      0.006      0.494
 O6   C9 #18     O3     7    3    6    0     125.273      0.848     -0.001     -0.001      0.578
 O3   C9 #18     C12    6    3    1    0     110.040      0.324      0.005      0.003      0.732
 C12  C9 #18     O3     1    3    6    0     110.040      0.324      0.005      0.001      0.338
 O6   C9 #18     C12    7    3    1    0     124.682      0.272     -0.001      0.000      0.856
 C12  C9 #18     O6     1    3    7    0     124.682      0.272      0.005      0.001      0.154
 C7   C10 #19    H7     3    1    5    0     109.359      0.974      0.005      0.002      0.157
 H7   C10 #19    C7     5    1    3    0     109.359      0.974      0.001      0.000      0.115
 C7   C10 #19    H8     3    1    5    0     109.855      1.470      0.005      0.003      0.157
 H8   C10 #19    C7     5    1    3    0     109.855      1.470      0.000      0.000      0.115
 C7   C10 #19    H9     3    1    5    0     109.763      1.378      0.005      0.003      0.157
 H9   C10 #19    C7     5    1    3    0     109.763      1.378      0.000      0.000      0.115
 H7   C10 #19    H8     5    1    5    0     108.461     -0.375      0.001      0.000      0.115
 H8   C10 #19    H7     5    1    5    0     108.461     -0.375      0.000      0.000      0.115
 H7   C10 #19    H9     5    1    5    0     108.769     -0.067      0.001      0.000      0.115
 H9   C10 #19    H7     5    1    5    0     108.769     -0.067      0.000      0.000      0.115
 H8   C10 #19    H9     5    1    5    0     110.602      1.766      0.000      0.000      0.115
 H9   C10 #19    H8     5    1    5    0     110.602      1.766      0.000      0.000      0.115
 C8   C11 #20    H10    3    1    5    0     109.359      0.974      0.005      0.002      0.157
 H10  C11 #20    C8     5    1    3    0     109.359      0.974      0.001      0.000      0.115
 C8   C11 #20    H11    3    1    5    0     109.856      1.471      0.005      0.003      0.157
 H11  C11 #20    C8     5    1    3    0     109.856      1.471      0.000      0.000      0.115
 C8   C11 #20    H12    3    1    5    0     109.762      1.377      0.005      0.003      0.157
 H12  C11 #20    C8     5    1    3    0     109.762      1.377      0.000      0.000      0.115
 H10  C11 #20    H11    5    1    5    0     108.461     -0.375      0.001      0.000      0.115
 H11  C11 #20    H10    5    1    5    0     108.461     -0.375      0.000      0.000      0.115
 H10  C11 #20    H12    5    1    5    0     108.770     -0.066      0.001      0.000      0.115
 H12  C11 #20    H10    5    1    5    0     108.770     -0.066      0.000      0.000      0.115
 H11  C11 #20    H12    5    1    5    0     110.602      1.766      0.000      0.000      0.115
 H12  C11 #20    H11    5    1    5    0     110.602      1.766      0.000      0.000      0.115
 C9   C12 #21    H13    3    1    5    0     109.360      0.975      0.005      0.002      0.157
 H13  C12 #21    C9     5    1    3    0     109.360      0.975      0.001      0.000      0.115
 C9   C12 #21    H14    3    1    5    0     109.855      1.470      0.005      0.003      0.157
 H14  C12 #21    C9     5    1    3    0     109.855      1.470      0.000      0.000      0.115
 C9   C12 #21    H15    3    1    5    0     109.762      1.377      0.005      0.003      0.157
 H15  C12 #21    C9     5    1    3    0     109.762      1.377      0.000      0.000      0.115
 H13  C12 #21    H14    5    1    5    0     108.461     -0.375      0.001      0.000      0.115
 H14  C12 #21    H13    5    1    5    0     108.461     -0.375      0.000      0.000      0.115
 H13  C12 #21    H15    5    1    5    0     108.770     -0.066      0.001      0.000      0.115
 H15  C12 #21    H13    5    1    5    0     108.770     -0.066      0.000      0.000      0.115
 H14  C12 #21    H15    5    1    5    0     110.602      1.766      0.000      0.000      0.115
 H15  C12 #21    H14    5    1    5    0     110.602      1.766      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1803


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   N3   C2 #11         8  8  8  1       -69.945       0.000      0.000
 N2   N1   C2   N3 #9          8  8  1  8        58.428       0.000      0.000
 N3   N1   C2   N2 #8          8  8  1  8       -58.422       0.000      0.000
 N1   N2   N3   C4 #13         8  8  8  1        69.946       0.000      0.000
 N1   N2   C4   N3 #9          8  8  1  8       -58.423       0.000      0.000
 N3   N2   C4   N1 #7          8  8  1  8        58.428       0.000      0.000
 N1   N3   N2   C6 #15         8  8  8  1       -69.946       0.000      0.000
 N1   N3   C6   N2 #8          8  8  1  8        58.425       0.000      0.000
 N2   N3   C6   N1 #7          8  8  1  8       -58.421       0.000      0.000
 O1   C7   O4   C10 #19        6  3  7  1         0.729       0.002      0.141
 O1   C7   C10  O4 #4          6  3  1  7        -0.634       0.001      0.141
 O4   C7   C10  O1 #1          7  3  1  6         0.724       0.002      0.141
 O2   C8   O5   C11 #20        6  3  7  1         0.728       0.002      0.141
 O2   C8   C11  O5 #5          6  3  1  7        -0.633       0.001      0.141
 O5   C8   C11  O2 #2          7  3  1  6         0.723       0.002      0.141
 O3   C9   O6   C12 #21        6  3  7  1         0.728       0.002      0.141
 O3   C9   C12  O6 #6          6  3  1  7        -0.633       0.001      0.141
 O6   C9   C12  O3 #3          7  3  1  6         0.723       0.002      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0135


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #10     C2 #11     N1        6   1   1   8     0     163.782     0.051   0.000   0.000   0.300
 O1   C1 #10     C2 #11     C3        6   1   1   1     0      54.003     0.616  -0.688   1.757   0.477
 O1   C1 #10     C2 #11     H2        6   1   1   5     0     -74.624     0.622  -0.654   1.072   0.279
 O1   C1 #10     C6 #15     N3        6   1   1   8     0    -166.934     0.034   0.000   0.000   0.300
 O1   C1 #10     C6 #15     C5        6   1   1   1     0     -57.194     0.713  -0.688   1.757   0.477
 O1   C1 #10     C6 #15     H6        6   1   1   5     0      71.839     0.565  -0.654   1.072   0.279
 O1   C7 #16     C10 #19    H7        6   3   1   5     0    -176.784     0.000   0.000  -0.624   0.330
 O1   C7 #16     C10 #19    H8        6   3   1   5     0     -57.855    -0.446   0.000  -0.624   0.330
 O1   C7 #16     C10 #19    H9        6   3   1   5     0      63.967    -0.500   0.000  -0.624   0.330
 O2   C3 #12     C2 #11     N1        6   1   1   8     0    -166.935     0.034   0.000   0.000   0.300
 O2   C3 #12     C2 #11     C1        6   1   1   1     0     -57.196     0.713  -0.688   1.757   0.477
 O2   C3 #12     C2 #11     H2        6   1   1   5     0      71.840     0.565  -0.654   1.072   0.279
 O2   C3 #12     C4 #13     N2        6   1   1   8     0     163.783     0.051   0.000   0.000   0.300
 O2   C3 #12     C4 #13     C5        6   1   1   1     0      54.004     0.616  -0.688   1.757   0.477
 O2   C3 #12     C4 #13     H4        6   1   1   5     0     -74.618     0.622  -0.654   1.072   0.279
 O2   C8 #17     C11 #20    H10       6   3   1   5     0    -176.782     0.000   0.000  -0.624   0.330
 O2   C8 #17     C11 #20    H11       6   3   1   5     0     -57.853    -0.446   0.000  -0.624   0.330
 O2   C8 #17     C11 #20    H12       6   3   1   5     0      63.968    -0.500   0.000  -0.624   0.330
 O3   C5 #14     C4 #13     N2        6   1   1   8     0    -166.935     0.034   0.000   0.000   0.300
 O3   C5 #14     C4 #13     C3        6   1   1   1     0     -57.195     0.713  -0.688   1.757   0.477
 O3   C5 #14     C4 #13     H4        6   1   1   5     0      71.839     0.565  -0.654   1.072   0.279
 O3   C5 #14     C6 #15     N3        6   1   1   8     0     163.783     0.051   0.000   0.000   0.300
 O3   C5 #14     C6 #15     C1        6   1   1   1     0      54.004     0.616  -0.688   1.757   0.477
 O3   C5 #14     C6 #15     H6        6   1   1   5     0     -74.618     0.622  -0.654   1.072   0.279
 O3   C9 #18     C12 #21    H13       6   3   1   5     0    -176.782     0.000   0.000  -0.624   0.330
 O3   C9 #18     C12 #21    H14       6   3   1   5     0     -57.853    -0.446   0.000  -0.624   0.330
 O3   C9 #18     C12 #21    H15       6   3   1   5     0      63.967    -0.500   0.000  -0.624   0.330
 O4   C7 #16     O1 #1      C1        7   3   6   1     0      -1.042    -0.250   0.682   7.184  -0.935
 O4   C7 #16     C10 #19    H7        7   3   1   5     0       3.987     0.956   0.659  -1.407   0.308
 O4   C7 #16     C10 #19    H8        7   3   1   5     0     122.916    -0.535   0.659  -1.407   0.308
 O4   C7 #16     C10 #19    H9        7   3   1   5     0    -115.262    -0.659   0.659  -1.407   0.308
 O5   C8 #17     O2 #2      C3        7   3   6   1     0      -1.040    -0.250   0.682   7.184  -0.935
 O5   C8 #17     C11 #20    H10       7   3   1   5     0       3.987     0.956   0.659  -1.407   0.308
 O5   C8 #17     C11 #20    H11       7   3   1   5     0     122.916    -0.535   0.659  -1.407   0.308
 O5   C8 #17     C11 #20    H12       7   3   1   5     0    -115.263    -0.659   0.659  -1.407   0.308
 O6   C9 #18     O3 #3      C5        7   3   6   1     0      -1.040    -0.250   0.682   7.184  -0.935
 O6   C9 #18     C12 #21    H13       7   3   1   5     0       3.987     0.956   0.659  -1.407   0.308
 O6   C9 #18     C12 #21    H14       7   3   1   5     0     122.916    -0.535   0.659  -1.407   0.308
 O6   C9 #18     C12 #21    H15       7   3   1   5     0    -115.264    -0.659   0.659  -1.407   0.308
 N1   N2 #8      N3 #9      C6        8   8   8   1     0    -100.351     0.284   0.000   0.000   0.375
 N1   N2 #8      C4 #13     C3        8   8   1   1     5     -27.663     0.167   0.000   0.000   0.297
 N1   N2 #8      C4 #13     C5        8   8   1   1     0      90.912    -0.038   0.000  -0.300   0.500
 N1   N2 #8      C4 #13     H4        8   8   1   5     0    -148.846     0.185   0.000  -0.300   0.500
 N1   N3 #9      N2 #8      C4        8   8   8   1     0     100.335     0.284   0.000   0.000   0.375
 N1   N3 #9      C6 #15     C1        8   8   1   1     5      27.763     0.166   0.000   0.000   0.297
 N1   N3 #9      C6 #15     C5        8   8   1   1     0     -90.813    -0.039   0.000  -0.300   0.500
 N1   N3 #9      C6 #15     H6        8   8   1   5     0     148.005     0.192   0.000  -0.300   0.500
 N1   C2 #11     C1 #10     C6        8   1   1   1     5      43.333    -0.017   0.000  -0.158   0.323
 N1   C2 #11     C1 #10     H1        8   1   1   5     0     -71.142    -1.570  -0.744  -1.235   0.337
 N1   C2 #11     C3 #12     C4        8   1   1   1     5     -43.353    -0.017   0.000  -0.158   0.323
 N1   C2 #11     C3 #12     H3        8   1   1   5     0      72.496    -1.572  -0.744  -1.235   0.337
 N2   N1 #7      N3 #9      C6        8   8   8   1     0     100.336     0.284   0.000   0.000   0.375
 N2   N1 #7      C2 #11     C1        8   8   1   1     0     -90.816    -0.039   0.000  -0.300   0.500
 N2   N1 #7      C2 #11     C3        8   8   1   1     5      27.761     0.166   0.000   0.000   0.297
 N2   N1 #7      C2 #11     H2        8   8   1   5     0     148.006     0.192   0.000  -0.300   0.500
 N2   N3 #9      N1 #7      C2        8   8   8   1     0    -100.353     0.284   0.000   0.000   0.375
 N2   N3 #9      C6 #15     C1        8   8   1   1     0      90.912    -0.038   0.000  -0.300   0.500
 N2   N3 #9      C6 #15     C5        8   8   1   1     5     -27.664     0.167   0.000   0.000   0.297
 N2   N3 #9      C6 #15     H6        8   8   1   5     0    -148.846     0.185   0.000  -0.300   0.500
 N2   C4 #13     C3 #12     C2        8   1   1   1     5      43.332    -0.017   0.000  -0.158   0.323
 N2   C4 #13     C3 #12     H3        8   1   1   5     0     -71.142    -1.570  -0.744  -1.235   0.337
 N2   C4 #13     C5 #14     C6        8   1   1   1     5     -43.353    -0.017   0.000  -0.158   0.323
 N2   C4 #13     C5 #14     H5        8   1   1   5     0      72.495    -1.572  -0.744  -1.235   0.337
 N3   N1 #7      N2 #8      C4        8   8   8   1     0    -100.353     0.284   0.000   0.000   0.375
 N3   N1 #7      C2 #11     C1        8   8   1   1     5     -27.664     0.167   0.000   0.000   0.297
 N3   N1 #7      C2 #11     C3        8   8   1   1     0      90.914    -0.038   0.000  -0.300   0.500
 N3   N1 #7      C2 #11     H2        8   8   1   5     0    -148.842     0.185   0.000  -0.300   0.500
 N3   N2 #8      N1 #7      C2        8   8   8   1     0     100.336     0.284   0.000   0.000   0.375
 N3   N2 #8      C4 #13     C3        8   8   1   1     0     -90.815    -0.039   0.000  -0.300   0.500
 N3   N2 #8      C4 #13     C5        8   8   1   1     5      27.761     0.166   0.000   0.000   0.297
 N3   N2 #8      C4 #13     H4        8   8   1   5     0     148.002     0.192   0.000  -0.300   0.500
 N3   C6 #15     C1 #10     C2        8   1   1   1     5     -43.355    -0.017   0.000  -0.158   0.323
 N3   C6 #15     C1 #10     H1        8   1   1   5     0      72.495    -1.572  -0.744  -1.235   0.337
 N3   C6 #15     C5 #14     C4        8   1   1   1     5      43.332    -0.017   0.000  -0.158   0.323
 N3   C6 #15     C5 #14     H5        8   1   1   5     0     -71.142    -1.570  -0.744  -1.235   0.337
 C1   O1 #1      C7 #16     C10       1   6   3   1     0     179.735     0.000  -1.244   5.482   0.365
 C1   C2 #11     C3 #12     C4        1   1   1   1     0      66.386     0.653   0.103   0.681   0.332
 C1   C2 #11     C3 #12     H3        1   1   1   5     0    -177.765     0.000   0.639  -0.630   0.264
 C1   C6 #15     C5 #14     C4        1   1   1   1     0     -66.447     0.654   0.103   0.681   0.332
 C1   C6 #15     C5 #14     H5        1   1   1   5     0     179.079     0.000   0.639  -0.630   0.264
 C2   N1 #7      N2 #8      C4        1   8   8   1     5      -0.017     0.375   0.000   0.000   0.375
 C2   N1 #7      N3 #9      C6        1   8   8   1     5      -0.018     0.375   0.000   0.000   0.375
 C2   C1 #10     O1 #1      C7        1   1   6   3     0      70.661    -0.340  -0.547   0.000   0.320
 C2   C1 #10     C6 #15     C5        1   1   1   1     0      66.385     0.653   0.103   0.681   0.332
 C2   C1 #10     C6 #15     H6        1   1   1   5     0    -164.582     0.008   0.639  -0.630   0.264
 C2   C3 #12     O2 #2      C8        1   1   6   3     0    -175.934     0.003  -0.547   0.000   0.320
 C2   C3 #12     C4 #13     C5        1   1   1   1     0     -66.447     0.654   0.103   0.681   0.332
 C2   C3 #12     C4 #13     H4        1   1   1   5     0     164.931     0.007   0.639  -0.630   0.264
 C3   O2 #2      C8 #17     C11       1   6   3   1     0     179.735     0.000  -1.244   5.482   0.365
 C3   C2 #11     C1 #10     C6        1   1   1   1     0     -66.446     0.654   0.103   0.681   0.332
 C3   C2 #11     C1 #10     H1        1   1   1   5     0     179.079     0.000   0.639  -0.630   0.264
 C3   C4 #13     C5 #14     C6        1   1   1   1     0      66.387     0.653   0.103   0.681   0.332
 C3   C4 #13     C5 #14     H5        1   1   1   5     0    -177.765     0.000   0.639  -0.630   0.264
 C4   N2 #8      N3 #9      C6        1   8   8   1     5      -0.016     0.375   0.000   0.000   0.375
 C4   C3 #12     O2 #2      C8        1   1   6   3     0      70.658    -0.340  -0.547   0.000   0.320
 C4   C3 #12     C2 #11     H2        1   1   1   5     0    -164.578     0.008   0.639  -0.630   0.264
 C4   C5 #14     O3 #3      C9        1   1   6   3     0    -175.933     0.003  -0.547   0.000   0.320
 C4   C5 #14     C6 #15     H6        1   1   1   5     0     164.931     0.007   0.639  -0.630   0.264
 C5   O3 #3      C9 #18     C12       1   6   3   1     0     179.735     0.000  -1.244   5.482   0.365
 C5   C4 #13     C3 #12     H3        1   1   1   5     0     179.079     0.000   0.639  -0.630   0.264
 C5   C6 #15     C1 #10     H1        1   1   1   5     0    -177.765     0.000   0.639  -0.630   0.264
 C6   C1 #10     O1 #1      C7        1   1   6   3     0    -175.933     0.003  -0.547   0.000   0.320
 C6   C1 #10     C2 #11     H2        1   1   1   5     0     164.927     0.007   0.639  -0.630   0.264
 C6   C5 #14     O3 #3      C9        1   1   6   3     0      70.658    -0.340  -0.547   0.000   0.320
 C6   C5 #14     C4 #13     H4        1   1   1   5     0    -164.579     0.008   0.639  -0.630   0.264
 C7   O1 #1      C1 #10     H1        3   6   1   5     0     -55.339     0.444   0.572   0.000  -0.304
 C8   O2 #2      C3 #12     H3        3   6   1   5     0     -55.341     0.444   0.572   0.000  -0.304
 C9   O3 #3      C5 #14     H5        3   6   1   5     0     -55.340     0.444   0.572   0.000  -0.304
 H1   C1 #10     C2 #11     H2        5   1   1   5     0      50.452    -0.572   0.284  -1.386   0.314
 H1   C1 #10     C6 #15     H6        5   1   1   5     0     -48.732    -0.521   0.284  -1.386   0.314
 H2   C2 #11     C3 #12     H3        5   1   1   5     0     -48.729    -0.521   0.284  -1.386   0.314
 H3   C3 #12     C4 #13     H4        5   1   1   5     0      50.456    -0.573   0.284  -1.386   0.314
 H4   C4 #13     C5 #14     H5        5   1   1   5     0     -48.731    -0.521   0.284  -1.386   0.314
 H5   C5 #14     C6 #15     H6        5   1   1   5     0      50.457    -0.573   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.2945


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.232    23.705    68.527   -44.821   -18.495    -3.978

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.758    0.751    1.547   -0.796   21.867  3.558  0.076 
 O3 #3      O1 #1       2.758    0.751    1.547   -0.796   21.867  3.558  0.076 
 O3 #3      O2 #2       2.758    0.751    1.547   -0.796   21.867  3.558  0.076 
 O4 #4      O2 #2       3.705   -0.070    0.040   -0.110   21.676  3.526  0.076 
 O5 #5      O3 #3       3.705   -0.070    0.040   -0.110   21.676  3.526  0.076 
 O6 #6      O1 #1       3.705   -0.070    0.040   -0.110   21.676  3.526  0.076 
 N1 #7      O1 #1       3.668   -0.064    0.118   -0.182    7.778  3.827  0.069 
 N1 #7      O2 #2       3.640   -0.061    0.129   -0.191    7.835  3.827  0.069 
 N1 #7      O3 #3       4.166   -0.056    0.023   -0.079    9.145  3.827  0.069 
 N1 #7      O4 #4       4.321   -0.045    0.013   -0.058   11.693  3.805  0.067 
 N2 #8      O1 #1       4.166   -0.056    0.023   -0.079    9.145  3.827  0.069 
 N2 #8      O2 #2       3.668   -0.064    0.118   -0.182    7.778  3.827  0.069 
 N2 #8      O3 #3       3.640   -0.061    0.129   -0.191    7.835  3.827  0.069 
 N2 #8      O5 #5       4.321   -0.045    0.013   -0.058   11.693  3.805  0.067 
 N3 #9      O1 #1       3.640   -0.061    0.129   -0.191    7.835  3.827  0.069 
 N3 #9      O2 #2       4.166   -0.056    0.023   -0.079    9.145  3.827  0.069 
 N3 #9      O3 #3       3.668   -0.064    0.118   -0.182    7.778  3.827  0.069 
 N3 #9      O6 #6       4.321   -0.045    0.013   -0.058   11.693  3.805  0.067 
 C1 #10     O2 #2       2.992    0.463    1.072   -0.609   -9.856  3.771  0.068 
 C1 #10     O3 #3       3.048    0.336    0.877   -0.541   -9.679  3.771  0.068 
 C1 #10     O4 #4       2.689    1.778    2.913   -1.135  -14.510  3.747  0.067 
 C1 #10     O6 #6       3.970   -0.060    0.031   -0.091  -13.183  3.747  0.067 
 C1 #10     N2 #8       3.038    0.870    1.679   -0.809   -6.098  3.984  0.070 
 C2 #11     O3 #3       3.550   -0.056    0.146   -0.202  -10.710  3.771  0.068 
 C2 #11     O4 #4       3.059    0.272    0.769   -0.497  -16.438  3.747  0.067 
 C2 #11     O5 #5       4.202   -0.048    0.015   -0.063  -12.019  3.747  0.067 
 C3 #12     O1 #1       3.048    0.336    0.877   -0.541   -9.679  3.771  0.068 
 C3 #12     O3 #3       2.992    0.463    1.072   -0.609   -9.856  3.771  0.068 
 C3 #12     O4 #4       3.970   -0.060    0.031   -0.091  -13.183  3.747  0.067 
 C3 #12     O5 #5       2.689    1.778    2.913   -1.135  -14.510  3.747  0.067 
 C3 #12     N3 #9       3.038    0.870    1.679   -0.809   -6.098  3.984  0.070 
 C4 #13     O1 #1       3.550   -0.056    0.146   -0.202  -10.710  3.771  0.068 
 C4 #13     O5 #5       3.059    0.272    0.769   -0.497  -16.438  3.747  0.067 
 C4 #13     O6 #6       4.202   -0.048    0.015   -0.063  -12.019  3.747  0.067 
 C4 #13     C1 #10      2.886    1.416    2.428   -1.013    6.413  3.938  0.068 
 C5 #14     O1 #1       2.992    0.463    1.072   -0.609   -9.856  3.771  0.068 
 C5 #14     O2 #2       3.048    0.336    0.877   -0.541   -9.679  3.771  0.068 
 C5 #14     O5 #5       3.970   -0.060    0.031   -0.091  -13.183  3.747  0.067 
 C5 #14     O6 #6       2.689    1.778    2.913   -1.135  -14.510  3.747  0.067 
 C5 #14     N1 #7       3.038    0.870    1.680   -0.809   -6.098  3.984  0.070 
 C5 #14     C2 #11      2.886    1.416    2.428   -1.013    6.413  3.938  0.068 
 C6 #15     O2 #2       3.550   -0.056    0.146   -0.202  -10.710  3.771  0.068 
 C6 #15     O4 #4       4.202   -0.048    0.015   -0.063  -12.019  3.747  0.067 
 C6 #15     O6 #6       3.059    0.272    0.769   -0.497  -16.438  3.747  0.067 
 C6 #15     C3 #12      2.886    1.416    2.428   -1.013    6.413  3.938  0.068 
 C7 #16     O2 #2       3.203    0.132    0.540   -0.407  -28.927  3.799  0.067 
 C7 #16     O3 #3       3.966   -0.063    0.039   -0.101  -23.431  3.799  0.067 
 C7 #16     N1 #7       4.408   -0.054    0.020   -0.075  -13.253  4.006  0.070 
 C7 #16     C2 #11      3.083    0.628    1.316   -0.689   14.145  3.961  0.068 
 C7 #16     C3 #12      3.715   -0.054    0.152   -0.206   16.276  3.961  0.068 
 C7 #16     C5 #14      4.289   -0.056    0.024   -0.080   14.121  3.961  0.068 
 C7 #16     C6 #15      3.696   -0.051    0.162   -0.213   11.829  3.961  0.068 
 C8 #17     O1 #1       3.966   -0.063    0.039   -0.101  -23.431  3.799  0.067 
 C8 #17     O3 #3       3.203    0.132    0.540   -0.407  -28.927  3.799  0.067 
 C8 #17     N2 #8       4.408   -0.054    0.020   -0.075  -13.253  4.006  0.070 
 C8 #17     C1 #10      4.289   -0.056    0.024   -0.080   14.121  3.961  0.068 
 C8 #17     C2 #11      3.696   -0.051    0.162   -0.213   11.830  3.961  0.068 
 C8 #17     C4 #13      3.083    0.628    1.316   -0.689   14.145  3.961  0.068 
 C8 #17     C5 #14      3.715   -0.054    0.152   -0.206   16.276  3.961  0.068 
 C8 #17     C7 #16      4.390   -0.052    0.019   -0.072   32.477  3.984  0.068 
 C9 #18     O1 #1       3.203    0.132    0.540   -0.407  -28.927  3.799  0.067 
 C9 #18     O2 #2       3.966   -0.063    0.039   -0.101  -23.431  3.799  0.067 
 C9 #18     N3 #9       4.408   -0.054    0.020   -0.075  -13.253  4.006  0.070 
 C9 #18     C1 #10      3.715   -0.054    0.152   -0.206   16.276  3.961  0.068 
 C9 #18     C3 #12      4.289   -0.056    0.024   -0.080   14.121  3.961  0.068 
 C9 #18     C4 #13      3.696   -0.051    0.162   -0.213   11.829  3.961  0.068 
 C9 #18     C6 #15      3.083    0.628    1.316   -0.689   14.145  3.961  0.068 
 C9 #18     C7 #16      4.390   -0.052    0.019   -0.072   32.477  3.984  0.068 
 C9 #18     C8 #17      4.390   -0.053    0.019   -0.072   32.477  3.984  0.068 
 C10 #19    O2 #2       3.821   -0.067    0.057   -0.124   -2.250  3.771  0.068 
 C10 #19    C1 #10      3.667   -0.050    0.166   -0.216    1.144  3.938  0.068 
 C10 #19    C2 #11      4.424   -0.048    0.015   -0.063    1.222  3.938  0.068 
 C10 #19    C9 #18      4.530   -0.044    0.012   -0.056    2.915  3.961  0.068 
 C11 #20    O3 #3       3.821   -0.067    0.057   -0.124   -2.250  3.771  0.068 
 C11 #20    C3 #12      3.667   -0.050    0.166   -0.216    1.144  3.938  0.068 
 C11 #20    C4 #13      4.424   -0.048    0.015   -0.063    1.222  3.938  0.068 
 C11 #20    C7 #16      4.530   -0.044    0.012   -0.056    2.915  3.961  0.068 
 C11 #20    C10 #19     4.355   -0.052    0.018   -0.070    0.281  3.938  0.068 
 C12 #21    O1 #1       3.821   -0.067    0.057   -0.124   -2.250  3.771  0.068 
 C12 #21    C5 #14      3.667   -0.050    0.166   -0.216    1.144  3.938  0.068 
 C12 #21    C6 #15      4.424   -0.048    0.015   -0.063    1.222  3.938  0.068 
 C12 #21    C8 #17      4.530   -0.044    0.012   -0.056    2.915  3.961  0.068 
 C12 #21    C10 #19     4.355   -0.052    0.018   -0.070    0.281  3.938  0.068 
 C12 #21    C11 #20     4.355   -0.052    0.018   -0.070    0.281  3.938  0.068 
 H1 #22     O4 #4       2.600    0.251    0.578   -0.327    0.000  3.280  0.036 
 H1 #22     N1 #7       2.681    0.596    1.016   -0.420    0.000  3.667  0.028 
 H1 #22     N2 #8       3.664   -0.028    0.028   -0.056    0.000  3.667  0.028 
 H1 #22     N3 #9       2.668    0.632    1.066   -0.434    0.000  3.667  0.028 
 H1 #22     C3 #12      3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H1 #22     C4 #13      3.842   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H1 #22     C5 #14      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H1 #22     C7 #16      2.594    0.779    1.262   -0.484    0.000  3.633  0.027 
 H2 #23     O1 #1       2.942    0.004    0.161   -0.157    0.000  3.325  0.035 
 H2 #23     O2 #2       2.835    0.050    0.249   -0.199    0.000  3.325  0.035 
 H2 #23     O4 #4       2.590    0.268    0.603   -0.335    0.000  3.280  0.036 
 H2 #23     N2 #8       3.283   -0.004    0.110   -0.114    0.000  3.667  0.028 
 H2 #23     N3 #9       3.287   -0.005    0.108   -0.113    0.000  3.667  0.028 
 H2 #23     C4 #13      3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H2 #23     C6 #15      3.326   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H2 #23     C7 #16      3.015    0.080    0.264   -0.184    0.000  3.633  0.027 
 H2 #23     H1 #22      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H3 #24     O5 #5       2.600    0.251    0.578   -0.327    0.000  3.280  0.036 
 H3 #24     N1 #7       2.668    0.633    1.067   -0.434    0.000  3.667  0.028 
 H3 #24     N2 #8       2.681    0.596    1.017   -0.420    0.000  3.667  0.028 
 H3 #24     N3 #9       3.664   -0.028    0.028   -0.056    0.000  3.667  0.028 
 H3 #24     C1 #10      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H3 #24     C5 #14      3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H3 #24     C6 #15      3.842   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H3 #24     C8 #17      2.594    0.779    1.262   -0.484    0.000  3.633  0.027 
 H3 #24     H2 #23      2.441    0.077    0.232   -0.154    0.000  2.970  0.022 
 H4 #25     O2 #2       2.942    0.004    0.161   -0.157    0.000  3.325  0.035 
 H4 #25     O3 #3       2.835    0.050    0.249   -0.199    0.000  3.325  0.035 
 H4 #25     O5 #5       2.590    0.268    0.603   -0.335    0.000  3.280  0.036 
 H4 #25     N1 #7       3.287   -0.005    0.108   -0.113    0.000  3.667  0.028 
 H4 #25     N3 #9       3.283   -0.004    0.110   -0.114    0.000  3.667  0.028 
 H4 #25     C2 #11      3.326   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H4 #25     C6 #15      3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H4 #25     C8 #17      3.015    0.080    0.264   -0.184    0.000  3.633  0.027 
 H4 #25     H3 #24      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H5 #26     O6 #6       2.600    0.251    0.578   -0.327    0.000  3.280  0.036 
 H5 #26     N1 #7       3.664   -0.028    0.028   -0.056    0.000  3.667  0.028 
 H5 #26     N2 #8       2.668    0.633    1.066   -0.434    0.000  3.667  0.028 
 H5 #26     N3 #9       2.681    0.596    1.017   -0.420    0.000  3.667  0.028 
 H5 #26     C1 #10      3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H5 #26     C2 #11      3.842   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H5 #26     C3 #12      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H5 #26     C9 #18      2.594    0.779    1.262   -0.484    0.000  3.633  0.027 
 H5 #26     H4 #25      2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H6 #27     O1 #1       2.835    0.050    0.249   -0.199    0.000  3.325  0.035 
 H6 #27     O3 #3       2.942    0.004    0.161   -0.157    0.000  3.325  0.035 
 H6 #27     O6 #6       2.590    0.268    0.603   -0.335    0.000  3.280  0.036 
 H6 #27     N1 #7       3.283   -0.004    0.110   -0.114    0.000  3.667  0.028 
 H6 #27     N2 #8       3.287   -0.005    0.108   -0.113    0.000  3.667  0.028 
 H6 #27     C2 #11      3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H6 #27     C4 #13      3.326   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H6 #27     C9 #18      3.015    0.080    0.264   -0.184    0.000  3.633  0.027 
 H6 #27     H1 #22      2.441    0.077    0.232   -0.154    0.000  2.970  0.022 
 H6 #27     H5 #26      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H7 #28     O1 #1       3.278   -0.035    0.042   -0.078    0.000  3.325  0.035 
 H7 #28     O4 #4       2.556    0.329    0.693   -0.364    0.000  3.280  0.036 
 H8 #29     O1 #1       2.597    0.310    0.660   -0.351    0.000  3.325  0.035 
 H8 #29     O4 #4       3.124   -0.032    0.067   -0.099    0.000  3.280  0.036 
 H9 #30     O1 #1       2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H9 #30     O2 #2       3.317   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H9 #30     O4 #4       3.084   -0.029    0.079   -0.108    0.000  3.280  0.036 
 H9 #30     C11 #20     3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H9 #30     C12 #21     3.886   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H10 #31    O2 #2       3.278   -0.035    0.042   -0.078    0.000  3.325  0.035 
 H10 #31    O5 #5       2.556    0.329    0.693   -0.364    0.000  3.280  0.036 
 H11 #32    O2 #2       2.597    0.310    0.660   -0.351    0.000  3.325  0.035 
 H11 #32    O5 #5       3.124   -0.032    0.067   -0.099    0.000  3.280  0.036 
 H11 #32    H9 #30      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H12 #33    O2 #2       2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H12 #33    O3 #3       3.317   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H12 #33    O5 #5       3.084   -0.029    0.079   -0.108    0.000  3.280  0.036 
 H12 #33    C10 #19     3.886   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H12 #33    C12 #21     3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H12 #33    H9 #30      2.864   -0.020    0.034   -0.055    0.000  2.970  0.022 
 H13 #34    O3 #3       3.278   -0.035    0.042   -0.078    0.000  3.325  0.035 
 H13 #34    O6 #6       2.556    0.329    0.693   -0.364    0.000  3.280  0.036 
 H14 #35    O3 #3       2.597    0.310    0.660   -0.351    0.000  3.325  0.035 
 H14 #35    O6 #6       3.124   -0.032    0.067   -0.099    0.000  3.280  0.036 
 H14 #35    H12 #33     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #36    O1 #1       3.317   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H15 #36    O3 #3       2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H15 #36    O6 #6       3.084   -0.029    0.079   -0.108    0.000  3.280  0.036 
 H15 #36    C10 #19     3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H15 #36    C11 #20     3.886   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H15 #36    H8 #29      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #36    H9 #30      2.864   -0.020    0.034   -0.055    0.000  2.970  0.022 
 H15 #36    H12 #33     2.864   -0.020    0.034   -0.055    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUVMUE
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C3 #1         1    C4 #2         1    N1 #3        10    C5 #4         3
 O7 #5        51    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         3    O8 #10       51    N2 #11       10    C10 #12       1
 C11 #13       1    H1 #14       52    H2 #15       52    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5    H13 #26       5    H14 #27       5    H15 #28       5
 H16 #29       5    H17 #30       5    H18 #31       5    H19 #32       5
 H20 #33       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C3 #1       CR     C4 #2       CR     N1 #3       NC=O   C5 #4       C=ON
 O7 #5       O=+    C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       C=ON   O8 #10      O=+    N2 #11      NC=O   C10 #12     CR  
 C11 #13     CR     H1 #14      HO=+   H2 #15      HO=+   H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HC     H14 #27     HC     H15 #28     HC  
 H16 #29     HC     H17 #30     HC     H18 #31     HC     H19 #32     HC  
 H20 #33     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C3 #1      0.300    C4 #2      0.300    N1 #3     -0.660    C5 #4      0.949
 O7 #5     -0.450    C6 #6      0.061    C7 #7      0.000    C8 #8      0.061
 C9 #9      0.949    O8 #10    -0.450    N2 #11    -0.660    C10 #12    0.300
 C11 #13    0.300    H1 #14     0.500    H2 #15     0.500    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000    H17 #30    0.000    H18 #31    0.000    H19 #32    0.000
 H20 #33    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C3 #1      0.000    C4 #2      0.000    N1 #3      0.000    C5 #4      0.000
 O7 #5      1.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    O8 #10     1.000    N2 #11     0.000    C10 #12    0.000
 C11 #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000    H17 #30    0.000    H18 #31    0.000    H19 #32    0.000
 H20 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     55.78149
 
 Bond Stretching          1.71237
 Angle Bending            9.46059
 Out-of-Plane Bending    -0.45680
 Stretch-Bend             0.64624
 Bond Torsion
     Rotatable Bonds      1.76403
     Ring Bonds           0.00000
     Total Torsion        1.76403
 Nonbonded
     vdW Repulsion       43.28682
     vdW Attraction     -25.81041
     Net vdW             17.47641
 Electrostatic           25.17865
 
     RMS gradient =  5.65E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C3 #1      N1 #3          1   10     0      1.461    1.436    0.025     0.193     4.664
 C3 #1      H3 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #1      H4 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #1      H5 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #2      N1 #3          1   10     0      1.458    1.436    0.022     0.158     4.664
 C4 #2      H6 #19         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C4 #2      H7 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #2      H8 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 N1 #3      C5 #4         10    3     0      1.363    1.369   -0.006     0.014     5.829
 C5 #4      O7 #5          3   51     0      1.286    1.290   -0.004     0.009     8.562
 C5 #4      C6 #6          3    1     0      1.517    1.492    0.025     0.180     4.190
 O7 #5      H1 #14        51   52     0      0.985    0.987   -0.002     0.003     7.100
 C6 #6      C7 #7          1    1     0      1.540    1.508    0.032     0.288     4.258
 C6 #6      H9 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #6      H10 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #7      C8 #8          1    1     0      1.540    1.508    0.032     0.288     4.258
 C7 #7      H11 #24        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #7      H12 #25        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #8      C9 #9          1    3     0      1.517    1.492    0.025     0.180     4.190
 C8 #8      H13 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      H14 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #9      O8 #10         3   51     0      1.286    1.290   -0.004     0.009     8.562
 C9 #9      N2 #11         3   10     0      1.363    1.369   -0.006     0.014     5.829
 O8 #10     H2 #15        51   52     0      0.985    0.987   -0.002     0.003     7.100
 N2 #11     C10 #12       10    1     0      1.458    1.436    0.022     0.158     4.664
 N2 #11     C11 #13       10    1     0      1.461    1.436    0.025     0.194     4.664
 C10 #12    H15 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #12    H16 #29        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C10 #12    H17 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H18 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H19 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H20 #33        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.7124


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C3 #1      H3    10    1    5    0     111.433    107.646      3.787      0.227      0.740
 N1   C3 #1      H4    10    1    5    0     109.237    107.646      1.591      0.041      0.740
 N1   C3 #1      H5    10    1    5    0     108.630    107.646      0.984      0.016      0.740
 H3   C3 #1      H4     5    1    5    0     108.712    108.836     -0.124      0.000      0.516
 H3   C3 #1      H5     5    1    5    0     108.998    108.836      0.162      0.000      0.516
 H4   C3 #1      H5     5    1    5    0     109.818    108.836      0.982      0.011      0.516
 N1   C4 #2      H6    10    1    5    0     112.035    107.646      4.389      0.303      0.740
 N1   C4 #2      H7    10    1    5    0     108.526    107.646      0.880      0.012      0.740
 N1   C4 #2      H8    10    1    5    0     109.180    107.646      1.534      0.038      0.740
 H6   C4 #2      H7     5    1    5    0     108.784    108.836     -0.052      0.000      0.516
 H6   C4 #2      H8     5    1    5    0     108.589    108.836     -0.247      0.001      0.516
 H7   C4 #2      H8     5    1    5    0     109.706    108.836      0.870      0.009      0.516
 C3   N1 #3      C4     1   10    1    0     114.856    117.909     -3.053      0.233      1.117
 C3   N1 #3      C5     1   10    3    0     119.129    119.600     -0.471      0.004      0.821
 C4   N1 #3      C5     1   10    3    0     123.892    119.600      4.292      0.322      0.821
 N1   C5 #4      O7    10    3   51    0     116.304    114.685      1.619      0.078      1.375
 N1   C5 #4      C6    10    3    1    0     123.472    112.735     10.737      2.300      0.984
 O7   C5 #4      C6    51    3    1    0     120.167    116.573      3.594      0.320      1.160
 C5   O7 #5      H1     3   51   52    0     114.567    111.360      3.207      0.201      0.913
 C5   C6 #6      C7     3    1    1    0     112.400    107.517      4.883      0.392      0.777
 C5   C6 #6      H9     3    1    5    0     109.337    108.385      0.952      0.013      0.650
 C5   C6 #6      H10    3    1    5    0     108.044    108.385     -0.341      0.002      0.650
 C7   C6 #6      H9     1    1    5    0     110.149    110.549     -0.400      0.002      0.636
 C7   C6 #6      H10    1    1    5    0     109.402    110.549     -1.147      0.018      0.636
 H9   C6 #6      H10    5    1    5    0     107.359    108.836     -1.477      0.025      0.516
 C6   C7 #7      C8     1    1    1    0     112.344    109.608      2.736      0.137      0.851
 C6   C7 #7      H11    1    1    5    0     109.127    110.549     -1.422      0.028      0.636
 C6   C7 #7      H12    1    1    5    0     110.260    110.549     -0.289      0.001      0.636
 C8   C7 #7      H11    1    1    5    0     110.261    110.549     -0.288      0.001      0.636
 C8   C7 #7      H12    1    1    5    0     109.127    110.549     -1.422      0.028      0.636
 H11  C7 #7      H12    5    1    5    0     105.498    108.836     -3.338      0.129      0.516
 C7   C8 #8      C9     1    1    3    0     112.400    107.517      4.883      0.392      0.777
 C7   C8 #8      H13    1    1    5    0     109.403    110.549     -1.146      0.018      0.636
 C7   C8 #8      H14    1    1    5    0     110.148    110.549     -0.401      0.002      0.636
 C9   C8 #8      H13    3    1    5    0     108.044    108.385     -0.341      0.002      0.650
 C9   C8 #8      H14    3    1    5    0     109.338    108.385      0.953      0.013      0.650
 H13  C8 #8      H14    5    1    5    0     107.359    108.836     -1.477      0.025      0.516
 C8   C9 #9      O8     1    3   51    0     120.167    116.573      3.594      0.320      1.160
 C8   C9 #9      N2     1    3   10    0     123.471    112.735     10.736      2.300      0.984
 O8   C9 #9      N2    51    3   10    0     116.305    114.685      1.620      0.078      1.375
 C9   O8 #10     H2     3   51   52    0     114.568    111.360      3.208      0.201      0.913
 C9   N2 #11     C10    3   10    1    0     123.892    119.600      4.292      0.322      0.821
 C9   N2 #11     C11    3   10    1    0     119.128    119.600     -0.472      0.004      0.821
 C10  N2 #11     C11    1   10    1    0     114.855    117.909     -3.054      0.233      1.117
 N2   C10 #12    H15   10    1    5    0     109.179    107.646      1.533      0.038      0.740
 N2   C10 #12    H16   10    1    5    0     112.034    107.646      4.388      0.303      0.740
 N2   C10 #12    H17   10    1    5    0     108.527    107.646      0.881      0.013      0.740
 H15  C10 #12    H16    5    1    5    0     108.587    108.836     -0.249      0.001      0.516
 H15  C10 #12    H17    5    1    5    0     109.708    108.836      0.872      0.009      0.516
 H16  C10 #12    H17    5    1    5    0     108.785    108.836     -0.051      0.000      0.516
 N2   C11 #13    H18   10    1    5    0     109.235    107.646      1.589      0.041      0.740
 N2   C11 #13    H19   10    1    5    0     108.631    107.646      0.985      0.016      0.740
 N2   C11 #13    H20   10    1    5    0     111.434    107.646      3.788      0.227      0.740
 H18  C11 #13    H19    5    1    5    0     109.819    108.836      0.983      0.011      0.516
 H18  C11 #13    H20    5    1    5    0     108.712    108.836     -0.124      0.000      0.516
 H19  C11 #13    H20    5    1    5    0     108.997    108.836      0.161      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.4606


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C3 #1      H3    10    1    5    0     111.433      3.787      0.025      0.061      0.261
 H3   C3 #1      N1     5    1   10    0     111.433      3.787      0.000      0.000      0.043
 N1   C3 #1      H4    10    1    5    0     109.237      1.591      0.025      0.026      0.261
 H4   C3 #1      N1     5    1   10    0     109.237      1.591      0.001      0.000      0.043
 N1   C3 #1      H5    10    1    5    0     108.630      0.984      0.025      0.016      0.261
 H5   C3 #1      N1     5    1   10    0     108.630      0.984      0.001      0.000      0.043
 H3   C3 #1      H4     5    1    5    0     108.712     -0.124      0.000      0.000      0.115
 H4   C3 #1      H3     5    1    5    0     108.712     -0.124      0.001      0.000      0.115
 H3   C3 #1      H5     5    1    5    0     108.998      0.162      0.000      0.000      0.115
 H5   C3 #1      H3     5    1    5    0     108.998      0.162      0.001      0.000      0.115
 H4   C3 #1      H5     5    1    5    0     109.818      0.982      0.001      0.000      0.115
 H5   C3 #1      H4     5    1    5    0     109.818      0.982      0.001      0.000      0.115
 N1   C4 #2      H6    10    1    5    0     112.035      4.389      0.022      0.064      0.261
 H6   C4 #2      N1     5    1   10    0     112.035      4.389     -0.002     -0.001      0.043
 N1   C4 #2      H7    10    1    5    0     108.526      0.880      0.022      0.013      0.261
 H7   C4 #2      N1     5    1   10    0     108.526      0.880      0.001      0.000      0.043
 N1   C4 #2      H8    10    1    5    0     109.180      1.534      0.022      0.022      0.261
 H8   C4 #2      N1     5    1   10    0     109.180      1.534      0.001      0.000      0.043
 H6   C4 #2      H7     5    1    5    0     108.784     -0.052     -0.002      0.000      0.115
 H7   C4 #2      H6     5    1    5    0     108.784     -0.052      0.001      0.000      0.115
 H6   C4 #2      H8     5    1    5    0     108.589     -0.247     -0.002      0.000      0.115
 H8   C4 #2      H6     5    1    5    0     108.589     -0.247      0.001      0.000      0.115
 H7   C4 #2      H8     5    1    5    0     109.706      0.870      0.001      0.000      0.115
 H8   C4 #2      H7     5    1    5    0     109.706      0.870      0.001      0.000      0.115
 C3   N1 #3      C4     1   10    1    0     114.856     -3.053      0.025     -0.012      0.063
 C4   N1 #3      C3     1   10    1    0     114.856     -3.053      0.022     -0.011      0.063
 C3   N1 #3      C5     1   10    3    0     119.129     -0.471      0.025      0.001     -0.021
 C5   N1 #3      C3     3   10    1    0     119.129     -0.471     -0.006      0.002      0.340
 C4   N1 #3      C5     1   10    3    0     123.892      4.292      0.022     -0.005     -0.021
 C5   N1 #3      C4     3   10    1    0     123.892      4.292     -0.006     -0.021      0.340
 N1   C5 #4      O7    10    3   51    0     116.304      1.619     -0.006     -0.007      0.300
 O7   C5 #4      N1    51    3   10    0     116.304      1.619     -0.004     -0.005      0.300
 N1   C5 #4      C6    10    3    1    0     123.472     10.737     -0.006     -0.114      0.732
 C6   C5 #4      N1     1    3   10    0     123.472     10.737      0.025      0.151      0.223
 O7   C5 #4      C6    51    3    1    0     120.167      3.594     -0.004     -0.010      0.300
 C6   C5 #4      O7     1    3   51    0     120.167      3.594      0.025      0.068      0.300
 C5   O7 #5      H1     3   51   52    0     114.567      3.207     -0.004     -0.009      0.300
 H1   O7 #5      C5    52   51    3    0     114.567      3.207     -0.002     -0.002      0.100
 C5   C6 #6      C7     3    1    1    0     112.400      4.883      0.025      0.028      0.092
 C7   C6 #6      C5     1    1    3    0     112.400      4.883      0.032      0.082      0.211
 C5   C6 #6      H9     3    1    5    0     109.337      0.952      0.025      0.009      0.157
 H9   C6 #6      C5     5    1    3    0     109.337      0.952      0.001      0.000      0.115
 C5   C6 #6      H10    3    1    5    0     108.044     -0.341      0.025     -0.003      0.157
 H10  C6 #6      C5     5    1    3    0     108.044     -0.341      0.002      0.000      0.115
 C7   C6 #6      H9     1    1    5    0     110.149     -0.400      0.032     -0.007      0.227
 H9   C6 #6      C7     5    1    1    0     110.149     -0.400      0.001      0.000      0.070
 C7   C6 #6      H10    1    1    5    0     109.402     -1.147      0.032     -0.021      0.227
 H10  C6 #6      C7     5    1    1    0     109.402     -1.147      0.002      0.000      0.070
 H9   C6 #6      H10    5    1    5    0     107.359     -1.477      0.001     -0.001      0.115
 H10  C6 #6      H9     5    1    5    0     107.359     -1.477      0.002     -0.001      0.115
 C6   C7 #7      C8     1    1    1    0     112.344      2.736      0.032      0.045      0.206
 C8   C7 #7      C6     1    1    1    0     112.344      2.736      0.032      0.045      0.206
 C6   C7 #7      H11    1    1    5    0     109.127     -1.422      0.032     -0.026      0.227
 H11  C7 #7      C6     5    1    1    0     109.127     -1.422      0.004     -0.001      0.070
 C6   C7 #7      H12    1    1    5    0     110.260     -0.289      0.032     -0.005      0.227
 H12  C7 #7      C6     5    1    1    0     110.260     -0.289      0.004      0.000      0.070
 C8   C7 #7      H11    1    1    5    0     110.261     -0.288      0.032     -0.005      0.227
 H11  C7 #7      C8     5    1    1    0     110.261     -0.288      0.004      0.000      0.070
 C8   C7 #7      H12    1    1    5    0     109.127     -1.422      0.032     -0.026      0.227
 H12  C7 #7      C8     5    1    1    0     109.127     -1.422      0.004     -0.001      0.070
 H11  C7 #7      H12    5    1    5    0     105.498     -3.338      0.004     -0.004      0.115
 H12  C7 #7      H11    5    1    5    0     105.498     -3.338      0.004     -0.004      0.115
 C7   C8 #8      C9     1    1    3    0     112.400      4.883      0.032      0.082      0.211
 C9   C8 #8      C7     3    1    1    0     112.400      4.883      0.025      0.028      0.092
 C7   C8 #8      H13    1    1    5    0     109.403     -1.146      0.032     -0.021      0.227
 H13  C8 #8      C7     5    1    1    0     109.403     -1.146      0.002     -0.001      0.070
 C7   C8 #8      H14    1    1    5    0     110.148     -0.401      0.032     -0.007      0.227
 H14  C8 #8      C7     5    1    1    0     110.148     -0.401      0.001      0.000      0.070
 C9   C8 #8      H13    3    1    5    0     108.044     -0.341      0.025     -0.003      0.157
 H13  C8 #8      C9     5    1    3    0     108.044     -0.341      0.002      0.000      0.115
 C9   C8 #8      H14    3    1    5    0     109.338      0.953      0.025      0.009      0.157
 H14  C8 #8      C9     5    1    3    0     109.338      0.953      0.001      0.000      0.115
 H13  C8 #8      H14    5    1    5    0     107.359     -1.477      0.002     -0.001      0.115
 H14  C8 #8      H13    5    1    5    0     107.359     -1.477      0.001     -0.001      0.115
 C8   C9 #9      O8     1    3   51    0     120.167      3.594      0.025      0.068      0.300
 O8   C9 #9      C8    51    3    1    0     120.167      3.594     -0.004     -0.010      0.300
 C8   C9 #9      N2     1    3   10    0     123.471     10.736      0.025      0.151      0.223
 N2   C9 #9      C8    10    3    1    0     123.471     10.736     -0.006     -0.114      0.732
 O8   C9 #9      N2    51    3   10    0     116.305      1.620     -0.004     -0.005      0.300
 N2   C9 #9      O8    10    3   51    0     116.305      1.620     -0.006     -0.007      0.300
 C9   O8 #10     H2     3   51   52    0     114.568      3.208     -0.004     -0.009      0.300
 H2   O8 #10     C9    52   51    3    0     114.568      3.208     -0.002     -0.002      0.100
 C9   N2 #11     C10    3   10    1    0     123.892      4.292     -0.006     -0.021      0.340
 C10  N2 #11     C9     1   10    3    0     123.892      4.292      0.022     -0.005     -0.021
 C9   N2 #11     C11    3   10    1    0     119.128     -0.472     -0.006      0.002      0.340
 C11  N2 #11     C9     1   10    3    0     119.128     -0.472      0.025      0.001     -0.021
 C10  N2 #11     C11    1   10    1    0     114.855     -3.054      0.022     -0.011      0.063
 C11  N2 #11     C10    1   10    1    0     114.855     -3.054      0.025     -0.012      0.063
 N2   C10 #12    H15   10    1    5    0     109.179      1.533      0.022      0.022      0.261
 H15  C10 #12    N2     5    1   10    0     109.179      1.533      0.001      0.000      0.043
 N2   C10 #12    H16   10    1    5    0     112.034      4.388      0.022      0.064      0.261
 H16  C10 #12    N2     5    1   10    0     112.034      4.388     -0.002     -0.001      0.043
 N2   C10 #12    H17   10    1    5    0     108.527      0.881      0.022      0.013      0.261
 H17  C10 #12    N2     5    1   10    0     108.527      0.881      0.001      0.000      0.043
 H15  C10 #12    H16    5    1    5    0     108.587     -0.249      0.001      0.000      0.115
 H16  C10 #12    H15    5    1    5    0     108.587     -0.249     -0.002      0.000      0.115
 H15  C10 #12    H17    5    1    5    0     109.708      0.872      0.001      0.000      0.115
 H17  C10 #12    H15    5    1    5    0     109.708      0.872      0.001      0.000      0.115
 H16  C10 #12    H17    5    1    5    0     108.785     -0.051     -0.002      0.000      0.115
 H17  C10 #12    H16    5    1    5    0     108.785     -0.051      0.001      0.000      0.115
 N2   C11 #13    H18   10    1    5    0     109.235      1.589      0.025      0.026      0.261
 H18  C11 #13    N2     5    1   10    0     109.235      1.589      0.001      0.000      0.043
 N2   C11 #13    H19   10    1    5    0     108.631      0.985      0.025      0.016      0.261
 H19  C11 #13    N2     5    1   10    0     108.631      0.985      0.001      0.000      0.043
 N2   C11 #13    H20   10    1    5    0     111.434      3.788      0.025      0.061      0.261
 H20  C11 #13    N2     5    1   10    0     111.434      3.788      0.000      0.000      0.043
 H18  C11 #13    H19    5    1    5    0     109.819      0.983      0.001      0.000      0.115
 H19  C11 #13    H18    5    1    5    0     109.819      0.983      0.001      0.000      0.115
 H18  C11 #13    H20    5    1    5    0     108.712     -0.124      0.001      0.000      0.115
 H20  C11 #13    H18    5    1    5    0     108.712     -0.124      0.000      0.000      0.115
 H19  C11 #13    H20    5    1    5    0     108.997      0.161      0.001      0.000      0.115
 H20  C11 #13    H19    5    1    5    0     108.997      0.161      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6462


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   C4   C5 #4          1 10  1  3        13.857      -0.084     -0.020
 C3   N1   C5   C4 #2          1 10  3  1       -14.406      -0.091     -0.020
 C4   N1   C5   C3 #1          1 10  3  1        15.177      -0.101     -0.020
 N1   C5   O7   C6 #6         10  3 51  1         2.288       0.015      0.129
 N1   C5   C6   O7 #5         10  3  1 51        -2.459       0.017      0.129
 O7   C5   C6   N1 #3         51  3  1 10         2.373       0.016      0.129
 C8   C9   O8   N2 #11         1  3 51 10        -2.374       0.016      0.129
 C8   C9   N2   O8 #10         1  3 10 51         2.460       0.017      0.129
 O8   C9   N2   C8 #8         51  3 10  1        -2.289       0.015      0.129
 C9   N2   C10  C11 #13        3 10  1  1       -15.182      -0.101     -0.020
 C9   N2   C11  C10 #12        3 10  1  1        14.410      -0.091     -0.020
 C10  N2   C11  C9 #9          1 10  1  3       -13.861      -0.084     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4568


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C3   N1 #3      C4 #2      H6        1  10   1   5     0     172.175     0.032   0.000   0.000   0.779
 C3   N1 #3      C4 #2      H7        1  10   1   5     0     -67.693     0.031   0.000   0.000   0.779
 C3   N1 #3      C4 #2      H8        1  10   1   5     0      51.851     0.035   0.000   0.000   0.779
 C3   N1 #3      C5 #4      O7        1  10   3  51     0      -4.292     0.034   0.000   6.000   0.000
 C3   N1 #3      C5 #4      C6        1  10   3   1     0     178.452     0.005   0.647   6.159   0.507
 C4   N1 #3      C3 #1      H3        1  10   1   5     0    -171.830     0.035   0.000   0.000   0.779
 C4   N1 #3      C3 #1      H4        1  10   1   5     0     -51.697     0.036   0.000   0.000   0.779
 C4   N1 #3      C3 #1      H5        1  10   1   5     0      68.077     0.034   0.000   0.000   0.779
 C4   N1 #3      C5 #4      O7        1  10   3  51     0    -166.852     0.310   0.000   6.000   0.000
 C4   N1 #3      C5 #4      C6        1  10   3   1     0      15.892     1.521   0.647   6.159   0.507
 N1   C5 #4      O7 #5      H1       10   3  51  52     0     179.511     0.001   0.000  13.500   0.000
 N1   C5 #4      C6 #6      C7       10   3   1   1     0      75.289     0.670  -0.927   1.112   1.388
 N1   C5 #4      C6 #6      H9       10   3   1   5     0     -47.360     0.039  -0.412   0.693   0.087
 N1   C5 #4      C6 #6      H10      10   3   1   5     0    -163.903     0.060  -0.412   0.693   0.087
 C5   N1 #3      C3 #1      H3        3  10   1   5     0      24.083    -1.767  -2.099   1.363   0.021
 C5   N1 #3      C3 #1      H4        3  10   1   5     0     144.217     0.282  -2.099   1.363   0.021
 C5   N1 #3      C3 #1      H5        3  10   1   5     0     -96.010     0.422  -2.099   1.363   0.021
 C5   N1 #3      C4 #2      H6        3  10   1   5     0     -24.595    -1.754  -2.099   1.363   0.021
 C5   N1 #3      C4 #2      H7        3  10   1   5     0      95.537     0.416  -2.099   1.363   0.021
 C5   N1 #3      C4 #2      H8        3  10   1   5     0    -144.919     0.273  -2.099   1.363   0.021
 C5   C6 #6      C7 #7      C8        3   1   1   1     0    -178.860     0.000   0.066  -0.156   0.143
 C5   C6 #6      C7 #7      H11       3   1   1   5     0      58.536    -0.153  -0.256   0.058   0.000
 C5   C6 #6      C7 #7      H12       3   1   1   5     0     -56.898    -0.157  -0.256   0.058   0.000
 O7   C5 #4      C6 #6      C7       51   3   1   1     0    -101.866     0.700   0.000   0.400   0.400
 O7   C5 #4      C6 #6      H9       51   3   1   5     0     135.485     1.054   0.000   1.543   0.350
 O7   C5 #4      C6 #6      H10      51   3   1   5     0      18.942     0.433   0.000   1.543   0.350
 C6   C5 #4      O7 #5      H1        1   3  51  52     0      -3.136     0.041   0.000  13.549   0.000
 C6   C7 #7      C8 #8      C9        1   1   1   3     0    -178.860     0.000   0.066  -0.156   0.143
 C6   C7 #7      C8 #8      H13       1   1   1   5     0      61.116    -0.009   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      H14       1   1   1   5     0     -56.669     0.057   0.639  -0.630   0.264
 C7   C8 #8      C9 #9      O8        1   1   3  51     0    -101.866     0.700   0.000   0.400   0.400
 C7   C8 #8      C9 #9      N2        1   1   3  10     0      75.288     0.670  -0.927   1.112   1.388
 C8   C7 #7      C6 #6      H9        1   1   1   5     0     -56.669     0.057   0.639  -0.630   0.264
 C8   C7 #7      C6 #6      H10       1   1   1   5     0      61.116    -0.009   0.639  -0.630   0.264
 C8   C9 #9      O8 #10     H2        1   3  51  52     0      -3.137     0.041   0.000  13.549   0.000
 C8   C9 #9      N2 #11     C10       1   3  10   1     0      15.895     1.521   0.647   6.159   0.507
 C8   C9 #9      N2 #11     C11       1   3  10   1     0     178.450     0.005   0.647   6.159   0.507
 C9   C8 #8      C7 #7      H11       3   1   1   5     0     -56.898    -0.157  -0.256   0.058   0.000
 C9   C8 #8      C7 #7      H12       3   1   1   5     0      58.537    -0.153  -0.256   0.058   0.000
 C9   N2 #11     C10 #12    H15       3  10   1   5     0    -144.919     0.273  -2.099   1.363   0.021
 C9   N2 #11     C10 #12    H16       3  10   1   5     0     -24.599    -1.754  -2.099   1.363   0.021
 C9   N2 #11     C10 #12    H17       3  10   1   5     0      95.534     0.416  -2.099   1.363   0.021
 C9   N2 #11     C11 #13    H18       3  10   1   5     0     144.217     0.282  -2.099   1.363   0.021
 C9   N2 #11     C11 #13    H19       3  10   1   5     0     -96.008     0.422  -2.099   1.363   0.021
 C9   N2 #11     C11 #13    H20       3  10   1   5     0      24.084    -1.767  -2.099   1.363   0.021
 O8   C9 #9      C8 #8      H13      51   3   1   5     0      18.943     0.433   0.000   1.543   0.350
 O8   C9 #9      C8 #8      H14      51   3   1   5     0     135.487     1.054   0.000   1.543   0.350
 O8   C9 #9      N2 #11     C10      51   3  10   1     0    -166.850     0.311   0.000   6.000   0.000
 O8   C9 #9      N2 #11     C11      51   3  10   1     0      -4.295     0.034   0.000   6.000   0.000
 N2   C9 #9      C8 #8      H13      10   3   1   5     0    -163.903     0.060  -0.412   0.693   0.087
 N2   C9 #9      C8 #8      H14      10   3   1   5     0     -47.359     0.039  -0.412   0.693   0.087
 N2   C9 #9      O8 #10     H2       10   3  51  52     0     179.511     0.001   0.000  13.500   0.000
 C10  N2 #11     C11 #13    H18       1  10   1   5     0     -51.701     0.036   0.000   0.000   0.779
 C10  N2 #11     C11 #13    H19       1  10   1   5     0      68.074     0.034   0.000   0.000   0.779
 C10  N2 #11     C11 #13    H20       1  10   1   5     0    -171.834     0.035   0.000   0.000   0.779
 C11  N2 #11     C10 #12    H15       1  10   1   5     0      51.856     0.035   0.000   0.000   0.779
 C11  N2 #11     C10 #12    H16       1  10   1   5     0     172.176     0.032   0.000   0.000   0.779
 C11  N2 #11     C10 #12    H17       1  10   1   5     0     -67.691     0.031   0.000   0.000   0.779
 H9   C6 #6      C7 #7      H11       5   1   1   5     0    -179.273     0.000   0.284  -1.386   0.314
 H9   C6 #6      C7 #7      H12       5   1   1   5     0      65.292    -0.937   0.284  -1.386   0.314
 H10  C6 #6      C7 #7      H11       5   1   1   5     0     -61.488    -0.860   0.284  -1.386   0.314
 H10  C6 #6      C7 #7      H12       5   1   1   5     0    -176.922    -0.002   0.284  -1.386   0.314
 H11  C7 #7      C8 #8      H13       5   1   1   5     0    -176.922    -0.002   0.284  -1.386   0.314
 H11  C7 #7      C8 #8      H14       5   1   1   5     0      65.292    -0.937   0.284  -1.386   0.314
 H12  C7 #7      C8 #8      H13       5   1   1   5     0     -61.487    -0.860   0.284  -1.386   0.314
 H12  C7 #7      C8 #8      H14       5   1   1   5     0    -179.273     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.7640


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    44.419    17.476    43.287   -25.810    25.179     1.764

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O7 #5      C3 #1       2.649    1.192    2.027   -0.835  -12.463  3.627  0.055 
 O7 #5      C4 #2       3.613   -0.055    0.057   -0.112   -9.182  3.627  0.055 
 C6 #6      C3 #1       3.864   -0.067    0.086   -0.153    1.165  3.938  0.068 
 C6 #6      C4 #2       3.033    0.732    1.469   -0.737    1.479  3.938  0.068 
 C7 #7      C4 #2       3.571   -0.027    0.230   -0.256    0.000  3.938  0.068 
 C7 #7      N1 #3       3.264    0.182    0.637   -0.455    0.000  3.914  0.070 
 C7 #7      O7 #5       3.388   -0.041    0.129   -0.171    0.000  3.627  0.055 
 C8 #8      C5 #4       3.911   -0.068    0.080   -0.147    3.640  3.961  0.068 
 C9 #9      C6 #6       3.911   -0.068    0.080   -0.147    3.640  3.961  0.068 
 O8 #10     C7 #7       3.388   -0.041    0.129   -0.171    0.000  3.627  0.055 
 N2 #11     C7 #7       3.264    0.182    0.637   -0.455    0.000  3.914  0.070 
 C10 #12    C7 #7       3.571   -0.027    0.230   -0.256    0.000  3.938  0.068 
 C10 #12    C8 #8       3.033    0.732    1.469   -0.737    1.479  3.938  0.068 
 C10 #12    O8 #10      3.613   -0.055    0.057   -0.112   -9.182  3.627  0.055 
 C11 #13    C8 #8       3.864   -0.067    0.086   -0.153    1.165  3.938  0.068 
 C11 #13    O8 #10      2.649    1.192    2.027   -0.835  -12.464  3.627  0.055 
 H1 #14     C6 #6       2.494    0.422    0.809   -0.387    2.986  3.276  0.033 
 H1 #14     C7 #7       3.423   -0.031    0.019   -0.050    0.000  3.276  0.033 
 H2 #15     C7 #7       3.423   -0.031    0.019   -0.050    0.000  3.276  0.033 
 H2 #15     C8 #8       2.494    0.422    0.809   -0.387    2.986  3.276  0.033 
 H3 #16     C4 #2       3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H3 #16     C5 #4       2.571    0.862    1.374   -0.512    0.000  3.633  0.027 
 H3 #16     O7 #5       2.253    0.697    1.236   -0.540    0.000  3.035  0.039 
 H4 #17     C4 #2       2.655    0.541    0.943   -0.402    0.000  3.599  0.028 
 H4 #17     C5 #4       3.264   -0.006    0.104   -0.110    0.000  3.633  0.027 
 H5 #18     C4 #2       2.770    0.306    0.613   -0.306    0.000  3.599  0.028 
 H5 #18     C5 #4       2.978    0.104    0.303   -0.200    0.000  3.633  0.027 
 H5 #18     O7 #5       3.139   -0.038    0.025   -0.063    0.000  3.035  0.039 
 H6 #19     C3 #1       3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H6 #19     C5 #4       2.669    0.555    0.958   -0.403    0.000  3.633  0.027 
 H6 #19     C6 #6       2.619    0.637    1.075   -0.438    0.000  3.599  0.028 
 H6 #19     C7 #7       2.938    0.115    0.324   -0.210    0.000  3.599  0.028 
 H6 #19     C8 #8       3.839   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H7 #20     C3 #1       2.765    0.315    0.625   -0.310    0.000  3.599  0.028 
 H7 #20     C5 #4       3.028    0.072    0.252   -0.179    0.000  3.633  0.027 
 H7 #20     C6 #6       3.574   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H7 #20     H4 #17      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #20     H5 #18      2.627    0.003    0.099   -0.096    0.000  2.970  0.022 
 H8 #21     C3 #1       2.654    0.542    0.945   -0.403    0.000  3.599  0.028 
 H8 #21     C5 #4       3.302   -0.012    0.091   -0.102    0.000  3.633  0.027 
 H8 #21     H4 #17      2.378    0.126    0.309   -0.183    0.000  2.970  0.022 
 H8 #21     H5 #18      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #22     C4 #2       2.779    0.293    0.593   -0.300    0.000  3.599  0.028 
 H9 #22     N1 #3       2.774    0.275    0.576   -0.302    0.000  3.563  0.030 
 H9 #22     O7 #5       3.213   -0.035    0.019   -0.054    0.000  3.035  0.039 
 H9 #22     C8 #8       2.781    0.289    0.587   -0.298    0.000  3.599  0.028 
 H9 #22     H6 #19      2.183    0.433    0.749   -0.316    0.000  2.970  0.022 
 H9 #22     H7 #20      3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H10 #23    N1 #3       3.385   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H10 #23    O7 #5       2.529    0.104    0.361   -0.257    0.000  3.035  0.039 
 H10 #23    C8 #8       2.805    0.254    0.537   -0.283    0.000  3.599  0.028 
 H10 #23    H1 #14      2.167    0.204    0.423   -0.219    0.000  2.792  0.021 
 H11 #24    N1 #3       3.598   -0.030    0.026   -0.056    0.000  3.563  0.030 
 H11 #24    C5 #4       2.768    0.347    0.667   -0.320    0.000  3.633  0.027 
 H11 #24    O7 #5       3.246   -0.034    0.016   -0.051    0.000  3.035  0.039 
 H11 #24    C9 #9       2.773    0.338    0.654   -0.316    0.000  3.633  0.027 
 H11 #24    N2 #11      3.017    0.052    0.228   -0.175    0.000  3.563  0.030 
 H11 #24    C10 #12     3.038    0.053    0.222   -0.169    0.000  3.599  0.028 
 H11 #24    H9 #22      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #24    H10 #23     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H12 #25    C4 #2       3.038    0.053    0.222   -0.169    0.000  3.599  0.028 
 H12 #25    N1 #3       3.017    0.052    0.227   -0.175    0.000  3.563  0.030 
 H12 #25    C5 #4       2.773    0.338    0.654   -0.316    0.000  3.633  0.027 
 H12 #25    C9 #9       2.768    0.347    0.667   -0.320    0.000  3.633  0.027 
 H12 #25    O8 #10      3.246   -0.034    0.016   -0.051    0.000  3.035  0.039 
 H12 #25    N2 #11      3.598   -0.030    0.026   -0.056    0.000  3.563  0.030 
 H12 #25    H6 #19      2.381    0.123    0.305   -0.181    0.000  2.970  0.022 
 H12 #25    H9 #22      2.550    0.024    0.140   -0.116    0.000  2.970  0.022 
 H12 #25    H10 #23     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #26    C6 #6       2.805    0.254    0.537   -0.283    0.000  3.599  0.028 
 H13 #26    O8 #10      2.529    0.104    0.361   -0.257    0.000  3.035  0.039 
 H13 #26    N2 #11      3.385   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H13 #26    H2 #15      2.167    0.204    0.423   -0.219    0.000  2.792  0.021 
 H13 #26    H9 #22      2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H13 #26    H11 #24     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #26    H12 #25     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H14 #27    C6 #6       2.781    0.289    0.587   -0.298    0.000  3.599  0.028 
 H14 #27    O8 #10      3.213   -0.035    0.019   -0.054    0.000  3.035  0.039 
 H14 #27    N2 #11      2.774    0.275    0.576   -0.302    0.000  3.563  0.030 
 H14 #27    C10 #12     2.779    0.293    0.593   -0.300    0.000  3.599  0.028 
 H14 #27    H9 #22      3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H14 #27    H10 #23     2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H14 #27    H11 #24     2.550    0.024    0.140   -0.116    0.000  2.970  0.022 
 H14 #27    H12 #25     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #28    C9 #9       3.302   -0.012    0.091   -0.102    0.000  3.633  0.027 
 H15 #28    C11 #13     2.654    0.542    0.945   -0.403    0.000  3.599  0.028 
 H16 #29    C6 #6       3.839   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H16 #29    C7 #7       2.938    0.115    0.324   -0.210    0.000  3.599  0.028 
 H16 #29    C8 #8       2.619    0.637    1.075   -0.438    0.000  3.599  0.028 
 H16 #29    C9 #9       2.669    0.555    0.958   -0.403    0.000  3.633  0.027 
 H16 #29    C11 #13     3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H16 #29    H11 #24     2.381    0.123    0.305   -0.181    0.000  2.970  0.022 
 H16 #29    H14 #27     2.183    0.433    0.749   -0.316    0.000  2.970  0.022 
 H17 #30    C8 #8       3.574   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H17 #30    C9 #9       3.028    0.072    0.252   -0.179    0.000  3.633  0.027 
 H17 #30    C11 #13     2.765    0.315    0.625   -0.310    0.000  3.599  0.028 
 H17 #30    H14 #27     3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H18 #31    C9 #9       3.264   -0.006    0.104   -0.110    0.000  3.633  0.027 
 H18 #31    C10 #12     2.655    0.541    0.943   -0.402    0.000  3.599  0.028 
 H18 #31    H15 #28     2.378    0.126    0.309   -0.183    0.000  2.970  0.022 
 H18 #31    H17 #30     3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H19 #32    C9 #9       2.978    0.104    0.303   -0.200    0.000  3.633  0.027 
 H19 #32    O8 #10      3.139   -0.038    0.025   -0.063    0.000  3.035  0.039 
 H19 #32    C10 #12     2.770    0.306    0.613   -0.306    0.000  3.599  0.028 
 H19 #32    H15 #28     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H19 #32    H17 #30     2.627    0.003    0.099   -0.096    0.000  2.970  0.022 
 H20 #33    C9 #9       2.571    0.862    1.374   -0.512    0.000  3.633  0.027 
 H20 #33    O8 #10      2.253    0.697    1.236   -0.540    0.000  3.035  0.039 
 H20 #33    C10 #12     3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUVNEP

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1         7    N1 #2        40    N2 #3        40    C7 #4         1
 C8 #5         1    C9 #6        37    C10 #7       37    C11 #8       37
 C12 #9       37    C13 #10      37    C14 #11      37    C15 #12       3
 C16 #13      37    C17 #14      37    C18 #15      37    C19 #16      37
 C20 #17      37    C21 #18      37    C22 #19       1    C23 #20       1
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H13 #32       5
 H14 #33       5    H15 #34       5    H16 #35       5    H17 #36       5
 H18 #37       5    H19 #38       5    H20 #39       5    H21 #40       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       O=CR   N1 #2       NC=C   N2 #3       NC=C   C7 #4       CR  
 C8 #5       CR     C9 #6       CB     C10 #7      CB     C11 #8      CB  
 C12 #9      CB     C13 #10     CB     C14 #11     CB     C15 #12     C=OR
 C16 #13     CB     C17 #14     CB     C18 #15     CB     C19 #16     CB  
 C20 #17     CB     C21 #18     CB     C22 #19     CR     C23 #20     CR  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H13 #32     HC  
 H14 #33     HC     H15 #34     HC     H16 #35     HC     H17 #36     HC  
 H18 #37     HC     H19 #38     HC     H20 #39     HC     H21 #40     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.570    N1 #2     -0.838    N2 #3     -0.838    C7 #4      0.369
 C8 #5      0.369    C9 #6      0.100    C10 #7    -0.150    C11 #8    -0.150
 C12 #9     0.086    C13 #10   -0.150    C14 #11   -0.150    C15 #12    0.398
 C16 #13    0.086    C17 #14   -0.150    C18 #15   -0.150    C19 #16    0.100
 C20 #17   -0.150    C21 #18   -0.150    C22 #19    0.369    C23 #20    0.369
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 H14 #33    0.150    H15 #34    0.150    H16 #35    0.150    H17 #36    0.150
 H18 #37    0.150    H19 #38    0.150    H20 #39    0.150    H21 #40    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    N1 #2      0.000    N2 #3      0.000    C7 #4      0.000
 C8 #5      0.000    C9 #6      0.000    C10 #7     0.000    C11 #8     0.000
 C12 #9     0.000    C13 #10    0.000    C14 #11    0.000    C15 #12    0.000
 C16 #13    0.000    C17 #14    0.000    C18 #15    0.000    C19 #16    0.000
 C20 #17    0.000    C21 #18    0.000    C22 #19    0.000    C23 #20    0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 H14 #33    0.000    H15 #34    0.000    H16 #35    0.000    H17 #36    0.000
 H18 #37    0.000    H19 #38    0.000    H20 #39    0.000    H21 #40    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     72.90969
 
 Bond Stretching          4.42701
 Angle Bending           15.15706
 Out-of-Plane Bending    -0.40395
 Stretch-Bend             1.17575
 Bond Torsion
     Rotatable Bonds     11.69462
     Ring Bonds           0.13137
     Total Torsion       11.82599
 Nonbonded
     vdW Repulsion      104.43064
     vdW Attraction     -49.10446
     Net vdW             55.32617
 Electrostatic          -14.59834
 
     RMS gradient =  2.20E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      C15 #12        7    3     0      1.229    1.222    0.007     0.039    12.950
 N1 #2      C7 #4         40    1     0      1.462    1.446    0.016     0.093     4.922
 N1 #2      C8 #5         40    1     0      1.463    1.446    0.017     0.094     4.922
 N1 #2      C9 #6         40   37     0      1.400    1.398    0.002     0.002     6.168
 N2 #3      C19 #16       40   37     0      1.400    1.398    0.002     0.002     6.168
 N2 #3      C22 #19       40    1     0      1.462    1.446    0.016     0.093     4.922
 N2 #3      C23 #20       40    1     0      1.463    1.446    0.017     0.094     4.922
 C7 #4      H5 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #4      H6 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #4      H7 #26         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #5      H2 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #5      H3 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #5      H4 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #6      C10 #7        37   37     0      1.407    1.374    0.033     0.417     5.573
 C9 #6      C14 #11       37   37     0      1.408    1.374    0.034     0.434     5.573
 C10 #7     C11 #8        37   37     0      1.402    1.374    0.028     0.307     5.573
 C10 #7     H14 #33       37    5     0      1.086    1.084    0.002     0.001     5.306
 C11 #8     C12 #9        37   37     0      1.392    1.374    0.018     0.131     5.573
 C11 #8     H15 #34       37    5     0      1.088    1.084    0.004     0.006     5.306
 C12 #9     C13 #10       37   37     0      1.393    1.374    0.019     0.139     5.573
 C12 #9     C15 #12       37    3     1      1.484    1.457    0.027     0.225     4.488
 C13 #10    C14 #11       37   37     0      1.403    1.374    0.029     0.326     5.573
 C13 #10    H16 #35       37    5     0      1.087    1.084    0.003     0.003     5.306
 C14 #11    H17 #36       37    5     0      1.086    1.084    0.002     0.001     5.306
 C15 #12    C16 #13        3   37     1      1.484    1.457    0.027     0.226     4.488
 C16 #13    C17 #14       37   37     0      1.392    1.374    0.018     0.131     5.573
 C16 #13    C21 #18       37   37     0      1.393    1.374    0.019     0.139     5.573
 C17 #14    C18 #15       37   37     0      1.402    1.374    0.028     0.306     5.573
 C17 #14    H21 #40       37    5     0      1.088    1.084    0.004     0.006     5.306
 C18 #15    C19 #16       37   37     0      1.407    1.374    0.033     0.419     5.573
 C18 #15    H20 #39       37    5     0      1.086    1.084    0.002     0.001     5.306
 C19 #16    C20 #17       37   37     0      1.408    1.374    0.034     0.434     5.573
 C20 #17    C21 #18       37   37     0      1.403    1.374    0.029     0.325     5.573
 C20 #17    H19 #38       37    5     0      1.086    1.084    0.002     0.002     5.306
 C21 #18    H18 #37       37    5     0      1.087    1.084    0.003     0.003     5.306
 C22 #19    H8 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C22 #19    H9 #28         1    5     0      1.095    1.093    0.002     0.002     4.766
 C22 #19    H10 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 C23 #20    H11 #30        1    5     0      1.096    1.093    0.003     0.003     4.766
 C23 #20    H12 #31        1    5     0      1.096    1.093    0.003     0.002     4.766
 C23 #20    H13 #32        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     4.4270


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   N1 #2      C8     1   40    1    0     115.410    113.703      1.707      0.067      1.064
 C7   N1 #2      C9     1   40   37    0     119.074    107.349     11.725      2.310      0.835
 C8   N1 #2      C9     1   40   37    0     118.862    107.349     11.513      2.231      0.835
 C19  N2 #3      C22   37   40    1    0     119.074    107.349     11.725      2.311      0.835
 C19  N2 #3      C23   37   40    1    0     118.860    107.349     11.511      2.231      0.835
 C22  N2 #3      C23    1   40    1    0     115.409    113.703      1.706      0.067      1.064
 N1   C7 #4      H5    40    1    5    0     111.250    109.870      1.380      0.030      0.719
 N1   C7 #4      H6    40    1    5    0     111.205    109.870      1.335      0.028      0.719
 N1   C7 #4      H7    40    1    5    0     111.071    109.870      1.201      0.023      0.719
 H5   C7 #4      H6     5    1    5    0     105.802    108.836     -3.034      0.106      0.516
 H5   C7 #4      H7     5    1    5    0     109.724    108.836      0.888      0.009      0.516
 H6   C7 #4      H7     5    1    5    0     107.594    108.836     -1.242      0.018      0.516
 N1   C8 #5      H2    40    1    5    0     111.086    109.870      1.216      0.023      0.719
 N1   C8 #5      H3    40    1    5    0     111.214    109.870      1.344      0.028      0.719
 N1   C8 #5      H4    40    1    5    0     111.308    109.870      1.438      0.032      0.719
 H2   C8 #5      H3     5    1    5    0     109.695    108.836      0.859      0.008      0.516
 H2   C8 #5      H4     5    1    5    0     107.500    108.836     -1.336      0.020      0.516
 H3   C8 #5      H4     5    1    5    0     105.841    108.836     -2.995      0.104      0.516
 N1   C9 #6      C10   40   37   37    0     122.182    121.633      0.549      0.007      1.045
 N1   C9 #6      C14   40   37   37    0     121.958    121.633      0.325      0.002      1.045
 C10  C9 #6      C14   37   37   37    0     115.835    119.977     -4.142      0.259      0.669
 C9   C10 #7     C11   37   37   37    0     122.344    119.977      2.367      0.081      0.669
 C9   C10 #7     H14   37   37    5    0     121.126    120.571      0.555      0.004      0.563
 C11  C10 #7     H14   37   37    5    0     116.529    120.571     -4.042      0.207      0.563
 C10  C11 #8     C12   37   37   37    0     120.200    119.977      0.223      0.001      0.669
 C10  C11 #8     H15   37   37    5    0     119.579    120.571     -0.992      0.012      0.563
 C12  C11 #8     H15   37   37    5    0     120.220    120.571     -0.351      0.002      0.563
 C11  C12 #9     C13   37   37   37    0     119.127    119.977     -0.850      0.011      0.669
 C11  C12 #9     C15   37   37    3    1     118.789    114.475      4.314      0.316      0.798
 C13  C12 #9     C15   37   37    3    1     122.058    114.475      7.583      0.953      0.798
 C12  C13 #10    C14   37   37   37    0     119.999    119.977      0.022      0.000      0.669
 C12  C13 #10    H16   37   37    5    0     121.218    120.571      0.647      0.005      0.563
 C14  C13 #10    H16   37   37    5    0     118.779    120.571     -1.792      0.040      0.563
 C9   C14 #11    C13   37   37   37    0     122.475    119.977      2.498      0.090      0.669
 C9   C14 #11    H17   37   37    5    0     120.875    120.571      0.304      0.001      0.563
 C13  C14 #11    H17   37   37    5    0     116.650    120.571     -3.921      0.195      0.563
 O2   C15 #12    C12    7    3   37    1     119.244    119.968     -0.724      0.008      0.734
 O2   C15 #12    C16    7    3   37    1     119.238    119.968     -0.730      0.009      0.734
 C12  C15 #12    C16   37    3   37    2     121.518    115.566      5.952      0.694      0.933
 C15  C16 #13    C17    3   37   37    1     118.789    114.475      4.314      0.316      0.798
 C15  C16 #13    C21    3   37   37    1     122.061    114.475      7.586      0.953      0.798
 C17  C16 #13    C21   37   37   37    0     119.125    119.977     -0.852      0.011      0.669
 C16  C17 #14    C18   37   37   37    0     120.200    119.977      0.223      0.001      0.669
 C16  C17 #14    H21   37   37    5    0     120.221    120.571     -0.350      0.002      0.563
 C18  C17 #14    H21   37   37    5    0     119.578    120.571     -0.993      0.012      0.563
 C17  C18 #15    C19   37   37   37    0     122.346    119.977      2.369      0.081      0.669
 C17  C18 #15    H20   37   37    5    0     116.532    120.571     -4.039      0.207      0.563
 C19  C18 #15    H20   37   37    5    0     121.121    120.571      0.550      0.004      0.563
 N2   C19 #16    C18   40   37   37    0     122.184    121.633      0.551      0.007      1.045
 N2   C19 #16    C20   40   37   37    0     121.959    121.633      0.326      0.002      1.045
 C18  C19 #16    C20   37   37   37    0     115.831    119.977     -4.146      0.259      0.669
 C19  C20 #17    C21   37   37   37    0     122.476    119.977      2.499      0.090      0.669
 C19  C20 #17    H19   37   37    5    0     120.870    120.571      0.299      0.001      0.563
 C21  C20 #17    H19   37   37    5    0     116.654    120.571     -3.917      0.195      0.563
 C16  C21 #18    C20   37   37   37    0     120.001    119.977      0.024      0.000      0.669
 C16  C21 #18    H18   37   37    5    0     121.212    120.571      0.641      0.005      0.563
 C20  C21 #18    H18   37   37    5    0     118.783    120.571     -1.788      0.040      0.563
 N2   C22 #19    H8    40    1    5    0     111.205    109.870      1.335      0.028      0.719
 N2   C22 #19    H9    40    1    5    0     111.247    109.870      1.377      0.030      0.719
 N2   C22 #19    H10   40    1    5    0     111.071    109.870      1.201      0.023      0.719
 H8   C22 #19    H9     5    1    5    0     105.803    108.836     -3.033      0.106      0.516
 H8   C22 #19    H10    5    1    5    0     107.597    108.836     -1.239      0.018      0.516
 H9   C22 #19    H10    5    1    5    0     109.723    108.836      0.887      0.009      0.516
 N2   C23 #20    H11   40    1    5    0     111.308    109.870      1.438      0.032      0.719
 N2   C23 #20    H12   40    1    5    0     111.089    109.870      1.219      0.023      0.719
 N2   C23 #20    H13   40    1    5    0     111.217    109.870      1.347      0.028      0.719
 H11  C23 #20    H12    5    1    5    0     107.498    108.836     -1.338      0.020      0.516
 H11  C23 #20    H13    5    1    5    0     105.837    108.836     -2.999      0.104      0.516
 H12  C23 #20    H13    5    1    5    0     109.695    108.836      0.859      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =    15.1571


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   N1 #2      C8     1   40    1    0     115.410      1.707      0.016      0.021      0.300
 C8   N1 #2      C7     1   40    1    0     115.410      1.707      0.017      0.021      0.300
 C7   N1 #2      C9     1   40   37    0     119.074     11.725      0.016      0.074      0.153
 C9   N1 #2      C7    37   40    1    0     119.074     11.725      0.002      0.039      0.590
 C8   N1 #2      C9     1   40   37    0     118.862     11.513      0.017      0.073      0.153
 C9   N1 #2      C8    37   40    1    0     118.862     11.513      0.002      0.038      0.590
 C19  N2 #3      C22   37   40    1    0     119.074     11.725      0.002      0.038      0.590
 C22  N2 #3      C19    1   40   37    0     119.074     11.725      0.016      0.074      0.153
 C19  N2 #3      C23   37   40    1    0     118.860     11.511      0.002      0.037      0.590
 C23  N2 #3      C19    1   40   37    0     118.860     11.511      0.017      0.073      0.153
 C22  N2 #3      C23    1   40    1    0     115.409      1.706      0.016      0.021      0.300
 C23  N2 #3      C22    1   40    1    0     115.409      1.706      0.017      0.021      0.300
 N1   C7 #4      H5    40    1    5    0     111.250      1.380      0.016      0.019      0.335
 H5   C7 #4      N1     5    1   40    0     111.250      1.380      0.002      0.000      0.023
 N1   C7 #4      H6    40    1    5    0     111.205      1.335      0.016      0.018      0.335
 H6   C7 #4      N1     5    1   40    0     111.205      1.335      0.003      0.000      0.023
 N1   C7 #4      H7    40    1    5    0     111.071      1.201      0.016      0.017      0.335
 H7   C7 #4      N1     5    1   40    0     111.071      1.201      0.003      0.000      0.023
 H5   C7 #4      H6     5    1    5    0     105.802     -3.034      0.002     -0.002      0.115
 H6   C7 #4      H5     5    1    5    0     105.802     -3.034      0.003     -0.003      0.115
 H5   C7 #4      H7     5    1    5    0     109.724      0.888      0.002      0.001      0.115
 H7   C7 #4      H5     5    1    5    0     109.724      0.888      0.003      0.001      0.115
 H6   C7 #4      H7     5    1    5    0     107.594     -1.242      0.003     -0.001      0.115
 H7   C7 #4      H6     5    1    5    0     107.594     -1.242      0.003     -0.001      0.115
 N1   C8 #5      H2    40    1    5    0     111.086      1.216      0.017      0.017      0.335
 H2   C8 #5      N1     5    1   40    0     111.086      1.216      0.003      0.000      0.023
 N1   C8 #5      H3    40    1    5    0     111.214      1.344      0.017      0.019      0.335
 H3   C8 #5      N1     5    1   40    0     111.214      1.344      0.002      0.000      0.023
 N1   C8 #5      H4    40    1    5    0     111.308      1.438      0.017      0.020      0.335
 H4   C8 #5      N1     5    1   40    0     111.308      1.438      0.003      0.000      0.023
 H2   C8 #5      H3     5    1    5    0     109.695      0.859      0.003      0.001      0.115
 H3   C8 #5      H2     5    1    5    0     109.695      0.859      0.002      0.001      0.115
 H2   C8 #5      H4     5    1    5    0     107.500     -1.336      0.003     -0.001      0.115
 H4   C8 #5      H2     5    1    5    0     107.500     -1.336      0.003     -0.001      0.115
 H3   C8 #5      H4     5    1    5    0     105.841     -2.995      0.002     -0.002      0.115
 H4   C8 #5      H3     5    1    5    0     105.841     -2.995      0.003     -0.003      0.115
 N1   C9 #6      C10   40   37   37    0     122.182      0.549      0.002      0.003      0.901
 C10  C9 #6      N1    37   37   40    0     122.182      0.549      0.033      0.020      0.429
 N1   C9 #6      C14   40   37   37    0     121.958      0.325      0.002      0.002      0.901
 C14  C9 #6      N1    37   37   40    0     121.958      0.325      0.034      0.012      0.429
 C10  C9 #6      C14   37   37   37    0     115.835     -4.142      0.033      0.143     -0.411
 C14  C9 #6      C10   37   37   37    0     115.835     -4.142      0.034      0.146     -0.411
 C9   C10 #7     C11   37   37   37    0     122.344      2.367      0.033     -0.081     -0.411
 C11  C10 #7     C9    37   37   37    0     122.344      2.367      0.028     -0.070     -0.411
 C9   C10 #7     H14   37   37    5    0     121.126      0.555      0.033      0.012      0.250
 H14  C10 #7     C9     5   37   37    0     121.126      0.555      0.002      0.001      0.279
 C11  C10 #7     H14   37   37    5    0     116.529     -4.042      0.028     -0.072      0.250
 H14  C10 #7     C11    5   37   37    0     116.529     -4.042      0.002     -0.005      0.279
 C10  C11 #8     C12   37   37   37    0     120.200      0.223      0.028     -0.007     -0.411
 C12  C11 #8     C10   37   37   37    0     120.200      0.223      0.018     -0.004     -0.411
 C10  C11 #8     H15   37   37    5    0     119.579     -0.992      0.028     -0.018      0.250
 H15  C11 #8     C10    5   37   37    0     119.579     -0.992      0.004     -0.003      0.279
 C12  C11 #8     H15   37   37    5    0     120.220     -0.351      0.018     -0.004      0.250
 H15  C11 #8     C12    5   37   37    0     120.220     -0.351      0.004     -0.001      0.279
 C11  C12 #9     C13   37   37   37    0     119.127     -0.850      0.018      0.016     -0.411
 C13  C12 #9     C11   37   37   37    0     119.127     -0.850      0.019      0.017     -0.411
 C11  C12 #9     C15   37   37    3    1     118.789      4.314      0.018      0.043      0.217
 C15  C12 #9     C11    3   37   37    1     118.789      4.314      0.027      0.053      0.179
 C13  C12 #9     C15   37   37    3    1     122.058      7.583      0.019      0.078      0.217
 C15  C12 #9     C13    3   37   37    1     122.058      7.583      0.027      0.092      0.179
 C12  C13 #10    C14   37   37   37    0     119.999      0.022      0.019      0.000     -0.411
 C14  C13 #10    C12   37   37   37    0     119.999      0.022      0.029     -0.001     -0.411
 C12  C13 #10    H16   37   37    5    0     121.218      0.647      0.019      0.008      0.250
 H16  C13 #10    C12    5   37   37    0     121.218      0.647      0.003      0.001      0.279
 C14  C13 #10    H16   37   37    5    0     118.779     -1.792      0.029     -0.033      0.250
 H16  C13 #10    C14    5   37   37    0     118.779     -1.792      0.003     -0.003      0.279
 C9   C14 #11    C13   37   37   37    0     122.475      2.498      0.034     -0.088     -0.411
 C13  C14 #11    C9    37   37   37    0     122.475      2.498      0.029     -0.076     -0.411
 C9   C14 #11    H17   37   37    5    0     120.875      0.304      0.034      0.006      0.250
 H17  C14 #11    C9     5   37   37    0     120.875      0.304      0.002      0.000      0.279
 C13  C14 #11    H17   37   37    5    0     116.650     -3.921      0.029     -0.072      0.250
 H17  C14 #11    C13    5   37   37    0     116.650     -3.921      0.002     -0.005      0.279
 O2   C15 #12    C12    7    3   37    2     119.244     -0.724      0.007     -0.008      0.707
 C12  C15 #12    O2    37    3    7    2     119.244     -0.724      0.027      0.000      0.007
 O2   C15 #12    C16    7    3   37    2     119.238     -0.730      0.007     -0.008      0.707
 C16  C15 #12    O2    37    3    7    2     119.238     -0.730      0.027      0.000      0.007
 C12  C15 #12    C16   37    3   37    3     121.518      5.952      0.027      0.122      0.300
 C16  C15 #12    C12   37    3   37    3     121.518      5.952      0.027      0.122      0.300
 C15  C16 #13    C17    3   37   37    1     118.789      4.314      0.027      0.053      0.179
 C17  C16 #13    C15   37   37    3    1     118.789      4.314      0.018      0.043      0.217
 C15  C16 #13    C21    3   37   37    1     122.061      7.586      0.027      0.093      0.179
 C21  C16 #13    C15   37   37    3    1     122.061      7.586      0.019      0.078      0.217
 C17  C16 #13    C21   37   37   37    0     119.125     -0.852      0.018      0.016     -0.411
 C21  C16 #13    C17   37   37   37    0     119.125     -0.852      0.019      0.017     -0.411
 C16  C17 #14    C18   37   37   37    0     120.200      0.223      0.018     -0.004     -0.411
 C18  C17 #14    C16   37   37   37    0     120.200      0.223      0.028     -0.007     -0.411
 C16  C17 #14    H21   37   37    5    0     120.221     -0.350      0.018     -0.004      0.250
 H21  C17 #14    C16    5   37   37    0     120.221     -0.350      0.004     -0.001      0.279
 C18  C17 #14    H21   37   37    5    0     119.578     -0.993      0.028     -0.018      0.250
 H21  C17 #14    C18    5   37   37    0     119.578     -0.993      0.004     -0.003      0.279
 C17  C18 #15    C19   37   37   37    0     122.346      2.369      0.028     -0.069     -0.411
 C19  C18 #15    C17   37   37   37    0     122.346      2.369      0.033     -0.082     -0.411
 C17  C18 #15    H20   37   37    5    0     116.532     -4.039      0.028     -0.072      0.250
 H20  C18 #15    C17    5   37   37    0     116.532     -4.039      0.002     -0.005      0.279
 C19  C18 #15    H20   37   37    5    0     121.121      0.550      0.033      0.012      0.250
 H20  C18 #15    C19    5   37   37    0     121.121      0.550      0.002      0.001      0.279
 N2   C19 #16    C18   40   37   37    0     122.184      0.551      0.002      0.003      0.901
 C18  C19 #16    N2    37   37   40    0     122.184      0.551      0.033      0.020      0.429
 N2   C19 #16    C20   40   37   37    0     121.959      0.326      0.002      0.002      0.901
 C20  C19 #16    N2    37   37   40    0     121.959      0.326      0.034      0.012      0.429
 C18  C19 #16    C20   37   37   37    0     115.831     -4.146      0.033      0.143     -0.411
 C20  C19 #16    C18   37   37   37    0     115.831     -4.146      0.034      0.146     -0.411
 C19  C20 #17    C21   37   37   37    0     122.476      2.499      0.034     -0.088     -0.411
 C21  C20 #17    C19   37   37   37    0     122.476      2.499      0.029     -0.076     -0.411
 C19  C20 #17    H19   37   37    5    0     120.870      0.299      0.034      0.006      0.250
 H19  C20 #17    C19    5   37   37    0     120.870      0.299      0.002      0.000      0.279
 C21  C20 #17    H19   37   37    5    0     116.654     -3.917      0.029     -0.072      0.250
 H19  C20 #17    C21    5   37   37    0     116.654     -3.917      0.002     -0.005      0.279
 C16  C21 #18    C20   37   37   37    0     120.001      0.024      0.019      0.000     -0.411
 C20  C21 #18    C16   37   37   37    0     120.001      0.024      0.029     -0.001     -0.411
 C16  C21 #18    H18   37   37    5    0     121.212      0.641      0.019      0.008      0.250
 H18  C21 #18    C16    5   37   37    0     121.212      0.641      0.003      0.001      0.279
 C20  C21 #18    H18   37   37    5    0     118.783     -1.788      0.029     -0.033      0.250
 H18  C21 #18    C20    5   37   37    0     118.783     -1.788      0.003     -0.004      0.279
 N2   C22 #19    H8    40    1    5    0     111.205      1.335      0.016      0.019      0.335
 H8   C22 #19    N2     5    1   40    0     111.205      1.335      0.003      0.000      0.023
 N2   C22 #19    H9    40    1    5    0     111.247      1.377      0.016      0.019      0.335
 H9   C22 #19    N2     5    1   40    0     111.247      1.377      0.002      0.000      0.023
 N2   C22 #19    H10   40    1    5    0     111.071      1.201      0.016      0.017      0.335
 H10  C22 #19    N2     5    1   40    0     111.071      1.201      0.003      0.000      0.023
 H8   C22 #19    H9     5    1    5    0     105.803     -3.033      0.003     -0.003      0.115
 H9   C22 #19    H8     5    1    5    0     105.803     -3.033      0.002     -0.002      0.115
 H8   C22 #19    H10    5    1    5    0     107.597     -1.239      0.003     -0.001      0.115
 H10  C22 #19    H8     5    1    5    0     107.597     -1.239      0.003     -0.001      0.115
 H9   C22 #19    H10    5    1    5    0     109.723      0.887      0.002      0.001      0.115
 H10  C22 #19    H9     5    1    5    0     109.723      0.887      0.003      0.001      0.115
 N2   C23 #20    H11   40    1    5    0     111.308      1.438      0.017      0.020      0.335
 H11  C23 #20    N2     5    1   40    0     111.308      1.438      0.003      0.000      0.023
 N2   C23 #20    H12   40    1    5    0     111.089      1.219      0.017      0.017      0.335
 H12  C23 #20    N2     5    1   40    0     111.089      1.219      0.003      0.000      0.023
 N2   C23 #20    H13   40    1    5    0     111.217      1.347      0.017      0.019      0.335
 H13  C23 #20    N2     5    1   40    0     111.217      1.347      0.002      0.000      0.023
 H11  C23 #20    H12    5    1    5    0     107.498     -1.338      0.003     -0.001      0.115
 H12  C23 #20    H11    5    1    5    0     107.498     -1.338      0.003     -0.001      0.115
 H11  C23 #20    H13    5    1    5    0     105.837     -2.999      0.003     -0.003      0.115
 H13  C23 #20    H11    5    1    5    0     105.837     -2.999      0.002     -0.002      0.115
 H12  C23 #20    H13    5    1    5    0     109.695      0.859      0.003      0.001      0.115
 H13  C23 #20    H12    5    1    5    0     109.695      0.859      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1758


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C7   N1   C8   C9 #6          1 40  1 37       -24.976      -0.068     -0.005
 C7   N1   C9   C8 #5          1 40 37  1        25.873      -0.073     -0.005
 C8   N1   C9   C7 #4          1 40 37  1       -25.816      -0.073     -0.005
 C19  N2   C22  C23 #20       37 40  1  1       -25.876      -0.073     -0.005
 C19  N2   C23  C22 #19       37 40  1  1        25.819      -0.073     -0.005
 C22  N2   C23  C19 #16        1 40  1 37       -24.979      -0.068     -0.005
 N1   C9   C10  C14 #11       40 37 37 37        -1.644       0.003      0.046
 N1   C9   C14  C10 #7        40 37 37 37         1.640       0.003      0.046
 C10  C9   C14  N1 #2         37 37 37 40        -1.546       0.002      0.046
 C9   C10  C11  H14 #33       37 37 37  5        -0.237       0.000      0.015
 C9   C10  H14  C11 #8        37 37  5 37         0.234       0.000      0.015
 C11  C10  H14  C9 #6         37 37  5 37        -0.224       0.000      0.015
 C10  C11  C12  H15 #34       37 37 37  5         0.256       0.000      0.015
 C10  C11  H15  C12 #9        37 37  5 37        -0.255       0.000      0.015
 C12  C11  H15  C10 #7        37 37  5 37         0.256       0.000      0.015
 C11  C12  C13  C15 #12       37 37 37  3        -1.575       0.001      0.027
 C11  C12  C15  C13 #10       37 37  3 37         1.569       0.001      0.027
 C13  C12  C15  C11 #8        37 37  3 37        -1.623       0.002      0.027
 C12  C13  C14  H16 #35       37 37 37  5        -0.646       0.000      0.015
 C12  C13  H16  C14 #11       37 37  5 37         0.654       0.000      0.015
 C14  C13  H16  C12 #9        37 37  5 37        -0.638       0.000      0.015
 C9   C14  C13  H17 #36       37 37 37  5         0.065       0.000      0.015
 C9   C14  H17  C13 #10       37 37  5 37        -0.064       0.000      0.015
 C13  C14  H17  C9 #6         37 37  5 37         0.062       0.000      0.015
 O2   C15  C12  C16 #13        7  3 37 37         0.000       0.000      0.130
 O2   C15  C16  C12 #9         7  3 37 37         0.000       0.000      0.130
 C12  C15  C16  O2 #1         37  3 37  7         0.000       0.000      0.130
 C15  C16  C17  C21 #18        3 37 37 37        -1.570       0.001      0.027
 C15  C16  C21  C17 #14        3 37 37 37         1.624       0.002      0.027
 C17  C16  C21  C15 #12       37 37 37  3        -1.576       0.001      0.027
 C16  C17  C18  H21 #40       37 37 37  5        -0.255       0.000      0.015
 C16  C17  H21  C18 #15       37 37  5 37         0.255       0.000      0.015
 C18  C17  H21  C16 #13       37 37  5 37        -0.254       0.000      0.015
 C17  C18  C19  H20 #39       37 37 37  5         0.234       0.000      0.015
 C17  C18  H20  C19 #16       37 37  5 37        -0.221       0.000      0.015
 C19  C18  H20  C17 #14       37 37  5 37         0.231       0.000      0.015
 N2   C19  C18  C20 #17       40 37 37 37        -1.642       0.003      0.046
 N2   C19  C20  C18 #15       40 37 37 37         1.638       0.003      0.046
 C18  C19  C20  N2 #3         37 37 37 40        -1.544       0.002      0.046
 C19  C20  C21  H19 #38       37 37 37  5         0.060       0.000      0.015
 C19  C20  H19  C21 #18       37 37  5 37        -0.059       0.000      0.015
 C21  C20  H19  C19 #16       37 37  5 37         0.000       0.000      0.015
 C16  C21  C20  H18 #37       37 37 37  5        -0.643       0.000      0.015
 C16  C21  H18  C20 #17       37 37  5 37         0.651       0.000      0.015
 C20  C21  H18  C16 #13       37 37  5 37        -0.635       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4039


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O2   C15 #12    C12 #9     C11       7   3  37  37     1     -33.867     0.701   0.000   2.256   0.000
 O2   C15 #12    C12 #9     C13       7   3  37  37     1     144.282     0.769   0.000   2.256   0.000
 O2   C15 #12    C16 #13    C17       7   3  37  37     1     -33.868     0.701   0.000   2.256   0.000
 O2   C15 #12    C16 #13    C21       7   3  37  37     1     144.279     0.769   0.000   2.256   0.000
 N1   C9 #6      C10 #7     C11      40  37  37  37     0     178.957     0.002   0.000   7.000   0.000
 N1   C9 #6      C10 #7     H14      40  37  37   5     0      -1.320     0.004   0.000   7.000   0.000
 N1   C9 #6      C14 #11    C13      40  37  37  37     0    -178.899     0.003   0.000   7.000   0.000
 N1   C9 #6      C14 #11    H17      40  37  37   5     0       1.177     0.003   0.000   7.000   0.000
 N2   C19 #16    C18 #15    C17      40  37  37  37     0     178.954     0.002   0.000   7.000   0.000
 N2   C19 #16    C18 #15    H20      40  37  37   5     0      -1.318     0.004   0.000   7.000   0.000
 N2   C19 #16    C20 #17    C21      40  37  37  37     0    -178.897     0.003   0.000   7.000   0.000
 N2   C19 #16    C20 #17    H19      40  37  37   5     0       1.173     0.003   0.000   7.000   0.000
 C7   N1 #2      C8 #5      H2        1  40   1   5     0      92.837     0.143   0.000   0.000   0.250
 C7   N1 #2      C8 #5      H3        1  40   1   5     0    -144.675     0.159   0.000   0.000   0.250
 C7   N1 #2      C8 #5      H4        1  40   1   5     0     -26.920     0.145   0.000   0.000   0.250
 C7   N1 #2      C9 #6      C10       1  40  37  37     0      13.254     0.555   0.000   4.336   0.370
 C7   N1 #2      C9 #6      C14       1  40  37  37     0    -168.683     0.199   0.000   4.336   0.370
 C8   N1 #2      C7 #4      H5        1  40   1   5     0     147.540     0.141   0.000   0.000   0.250
 C8   N1 #2      C7 #4      H6        1  40   1   5     0      29.876     0.126   0.000   0.000   0.250
 C8   N1 #2      C7 #4      H7        1  40   1   5     0     -89.921     0.124   0.000   0.000   0.250
 C8   N1 #2      C9 #6      C10       1  40  37  37     0     163.369     0.421   0.000   4.336   0.370
 C8   N1 #2      C9 #6      C14       1  40  37  37     0     -18.569     0.729   0.000   4.336   0.370
 C9   N1 #2      C7 #4      H5       37  40   1   5     0     -61.349     0.000   0.000   0.000   0.329
 C9   N1 #2      C7 #4      H6       37  40   1   5     0    -179.013     0.000   0.000   0.000   0.329
 C9   N1 #2      C7 #4      H7       37  40   1   5     0      61.190     0.000   0.000   0.000   0.329
 C9   N1 #2      C8 #5      H2       37  40   1   5     0     -58.339     0.001   0.000   0.000   0.329
 C9   N1 #2      C8 #5      H3       37  40   1   5     0      64.149     0.004   0.000   0.000   0.329
 C9   N1 #2      C8 #5      H4       37  40   1   5     0    -178.096     0.001   0.000   0.000   0.329
 C9   C10 #7     C11 #8     C12      37  37  37  37     0      -1.212     0.003   0.000   7.000   0.000
 C9   C10 #7     C11 #8     H15      37  37  37   5     0     179.082     0.002   0.000   7.000   0.000
 C9   C14 #11    C13 #10    C12      37  37  37  37     0       1.084     0.003   0.000   7.000   0.000
 C9   C14 #11    C13 #10    H16      37  37  37   5     0    -178.179     0.007   0.000   7.000   0.000
 C10  C9 #6      C14 #11    C13      37  37  37  37     0      -0.721     0.001   0.000   7.000   0.000
 C10  C9 #6      C14 #11    H17      37  37  37   5     0     179.355     0.001   0.000   7.000   0.000
 C10  C11 #8     C12 #9     C13      37  37  37  37     0       1.510     0.005   0.000   7.000   0.000
 C10  C11 #8     C12 #9     C15      37  37  37   3     0     179.713     0.000   0.000   7.000   0.000
 C11  C10 #7     C9 #6      C14      37  37  37  37     0       0.783     0.001   0.000   7.000   0.000
 C11  C12 #9     C13 #10    C14      37  37  37  37     0      -1.446     0.004   0.000   7.000   0.000
 C11  C12 #9     C13 #10    H16      37  37  37   5     0     177.799     0.010   0.000   7.000   0.000
 C11  C12 #9     C15 #12    C16      37  37   3  37     1     146.132     0.776   0.000   2.500   0.000
 C12  C11 #8     C10 #7     H14      37  37  37   5     0     179.053     0.002   0.000   7.000   0.000
 C12  C13 #10    C14 #11    H17      37  37  37   5     0    -178.989     0.002   0.000   7.000   0.000
 C12  C15 #12    C16 #13    C17      37   3  37  37     1     146.133     0.776   0.000   2.500   0.000
 C12  C15 #12    C16 #13    C21      37   3  37  37     1     -35.720     0.852   0.000   2.500   0.000
 C13  C12 #9     C11 #8     H15      37  37  37   5     0    -178.786     0.003   0.000   7.000   0.000
 C13  C12 #9     C15 #12    C16      37  37   3  37     1     -35.720     0.852   0.000   2.500   0.000
 C14  C9 #6      C10 #7     H14      37  37  37   5     0    -179.494     0.001   0.000   7.000   0.000
 C14  C13 #10    C12 #9     C15      37  37  37   3     0    -179.588     0.000   0.000   7.000   0.000
 C15  C12 #9     C11 #8     H15       3  37  37   5     0      -0.583     0.001   0.000   7.000   0.000
 C15  C12 #9     C13 #10    H16       3  37  37   5     0      -0.343     0.000   0.000   7.000   0.000
 C15  C16 #13    C17 #14    C18       3  37  37  37     0     179.713     0.000   0.000   7.000   0.000
 C15  C16 #13    C17 #14    H21       3  37  37   5     0      -0.583     0.001   0.000   7.000   0.000
 C15  C16 #13    C21 #18    C20       3  37  37  37     0    -179.587     0.000   0.000   7.000   0.000
 C15  C16 #13    C21 #18    H18       3  37  37   5     0      -0.339     0.000   0.000   7.000   0.000
 C16  C17 #14    C18 #15    C19      37  37  37  37     0      -1.210     0.003   0.000   7.000   0.000
 C16  C17 #14    C18 #15    H20      37  37  37   5     0     179.051     0.002   0.000   7.000   0.000
 C16  C21 #18    C20 #17    C19      37  37  37  37     0       1.082     0.002   0.000   7.000   0.000
 C16  C21 #18    C20 #17    H19      37  37  37   5     0    -178.985     0.002   0.000   7.000   0.000
 C17  C16 #13    C21 #18    C20      37  37  37  37     0      -1.446     0.004   0.000   7.000   0.000
 C17  C16 #13    C21 #18    H18      37  37  37   5     0     177.802     0.010   0.000   7.000   0.000
 C17  C18 #15    C19 #16    C20      37  37  37  37     0       0.779     0.001   0.000   7.000   0.000
 C18  C17 #14    C16 #13    C21      37  37  37  37     0       1.511     0.005   0.000   7.000   0.000
 C18  C19 #16    N2 #3      C22      37  37  40   1     0      13.256     0.555   0.000   4.336   0.370
 C18  C19 #16    N2 #3      C23      37  37  40   1     0     163.367     0.421   0.000   4.336   0.370
 C18  C19 #16    C20 #17    C21      37  37  37  37     0      -0.717     0.001   0.000   7.000   0.000
 C18  C19 #16    C20 #17    H19      37  37  37   5     0     179.353     0.001   0.000   7.000   0.000
 C19  N2 #3      C22 #19    H8       37  40   1   5     0    -179.013     0.000   0.000   0.000   0.329
 C19  N2 #3      C22 #19    H9       37  40   1   5     0     -61.351     0.000   0.000   0.000   0.329
 C19  N2 #3      C22 #19    H10      37  40   1   5     0      61.186     0.000   0.000   0.000   0.329
 C19  N2 #3      C23 #20    H11      37  40   1   5     0    -178.096     0.001   0.000   0.000   0.329
 C19  N2 #3      C23 #20    H12      37  40   1   5     0     -58.340     0.001   0.000   0.000   0.329
 C19  N2 #3      C23 #20    H13      37  40   1   5     0      64.153     0.004   0.000   0.000   0.329
 C19  C18 #15    C17 #14    H21      37  37  37   5     0     179.083     0.002   0.000   7.000   0.000
 C19  C20 #17    C21 #18    H18      37  37  37   5     0    -178.185     0.007   0.000   7.000   0.000
 C20  C19 #16    N2 #3      C22      37  37  40   1     0    -168.679     0.199   0.000   4.336   0.370
 C20  C19 #16    N2 #3      C23      37  37  40   1     0     -18.568     0.729   0.000   4.336   0.370
 C20  C19 #16    C18 #15    H20      37  37  37   5     0    -179.494     0.001   0.000   7.000   0.000
 C21  C16 #13    C17 #14    H21      37  37  37   5     0    -178.785     0.003   0.000   7.000   0.000
 C22  N2 #3      C23 #20    H11       1  40   1   5     0     -26.923     0.145   0.000   0.000   0.250
 C22  N2 #3      C23 #20    H12       1  40   1   5     0      92.833     0.143   0.000   0.000   0.250
 C22  N2 #3      C23 #20    H13       1  40   1   5     0    -144.674     0.159   0.000   0.000   0.250
 C23  N2 #3      C22 #19    H8        1  40   1   5     0      29.879     0.126   0.000   0.000   0.250
 C23  N2 #3      C22 #19    H9        1  40   1   5     0     147.542     0.141   0.000   0.000   0.250
 C23  N2 #3      C22 #19    H10       1  40   1   5     0     -89.921     0.124   0.000   0.000   0.250
 H14  C10 #7     C11 #8     H15       5  37  37   5     0      -0.653     0.001   0.000   7.000   0.000
 H16  C13 #10    C14 #11    H17       5  37  37   5     0       1.747     0.007   0.000   7.000   0.000
 H18  C21 #18    C20 #17    H19       5  37  37   5     0       1.748     0.007   0.000   7.000   0.000
 H20  C18 #15    C17 #14    H21       5  37  37   5     0      -0.656     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.8260


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    52.422    55.326   104.431   -49.104   -14.598    11.695

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C10 #7     O2 #1       4.215   -0.052    0.023   -0.075    6.658  3.916  0.061 
 C10 #7     C7 #4       2.876    2.152    3.415   -1.264   -4.713  4.075  0.067 
 C10 #7     C8 #5       3.760   -0.042    0.183   -0.225   -3.619  4.075  0.067 
 C11 #8     O2 #1       2.838    1.452    2.427   -0.976    7.373  3.916  0.061 
 C11 #8     N1 #2       3.748   -0.044    0.183   -0.227    8.245  4.055  0.068 
 C11 #8     C7 #4       4.275   -0.061    0.036   -0.097   -4.251  4.075  0.067 
 C12 #9     N1 #2       4.256   -0.063    0.036   -0.099   -5.572  4.055  0.068 
 C12 #9     C9 #6       2.856    3.194    4.809   -1.614    0.739  4.193  0.068 
 C13 #10    O2 #1       3.546   -0.022    0.211   -0.233    5.922  3.916  0.061 
 C13 #10    N1 #2       3.748   -0.045    0.182   -0.227    8.244  4.055  0.068 
 C13 #10    C8 #5       4.276   -0.061    0.036   -0.097   -4.250  4.075  0.067 
 C13 #10    C10 #7      2.776    4.224    6.157   -1.932    1.983  4.193  0.068 
 C14 #11    C7 #4       3.770   -0.044    0.177   -0.221   -3.610  4.075  0.067 
 C14 #11    C8 #5       2.881    2.113    3.364   -1.251   -4.705  4.075  0.067 
 C14 #11    C11 #8      2.773    4.277    6.225   -1.948    1.985  4.193  0.068 
 C15 #12    C9 #6       4.340   -0.060    0.032   -0.092    3.008  4.095  0.067 
 C15 #12    C10 #7      3.772   -0.041    0.188   -0.229   -3.887  4.095  0.067 
 C15 #12    C14 #11     3.798   -0.046    0.172   -0.219   -3.860  4.095  0.067 
 C16 #13    N2 #3       4.256   -0.063    0.036   -0.099   -5.572  4.055  0.068 
 C16 #13    C11 #8      3.774   -0.017    0.252   -0.269   -0.842  4.193  0.068 
 C16 #13    C13 #10     3.093    1.308    2.279   -0.972   -1.025  4.193  0.068 
 C16 #13    C14 #11     4.466   -0.060    0.030   -0.090   -0.951  4.193  0.068 
 C17 #14    O2 #1       2.838    1.452    2.428   -0.976    7.373  3.916  0.061 
 C17 #14    N2 #3       3.748   -0.044    0.183   -0.227    8.245  4.055  0.068 
 C17 #14    C12 #9      3.774   -0.017    0.252   -0.269   -0.842  4.193  0.068 
 C17 #14    C13 #10     4.228   -0.067    0.061   -0.128    1.746  4.193  0.068 
 C18 #15    O2 #1       4.214   -0.052    0.023   -0.075    6.658  3.916  0.061 
 C18 #15    C15 #12     3.772   -0.041    0.188   -0.229   -3.887  4.095  0.067 
 C19 #16    C15 #12     4.340   -0.060    0.032   -0.092    3.008  4.095  0.067 
 C19 #16    C16 #13     2.856    3.194    4.808   -1.614    0.739  4.193  0.068 
 C20 #17    C12 #9      4.466   -0.060    0.030   -0.090   -0.951  4.193  0.068 
 C20 #17    C13 #10     4.451   -0.060    0.031   -0.092    1.660  4.193  0.068 
 C20 #17    C15 #12     3.798   -0.046    0.172   -0.219   -3.860  4.095  0.067 
 C20 #17    C17 #14     2.772    4.277    6.225   -1.948    1.985  4.193  0.068 
 C21 #18    O2 #1       3.546   -0.022    0.211   -0.233    5.922  3.916  0.061 
 C21 #18    N2 #3       3.748   -0.044    0.182   -0.227    8.244  4.055  0.068 
 C21 #18    C11 #8      4.228   -0.067    0.061   -0.128    1.746  4.193  0.068 
 C21 #18    C12 #9      3.093    1.307    2.279   -0.972   -1.025  4.193  0.068 
 C21 #18    C13 #10     3.251    0.666    1.372   -0.706    2.264  4.193  0.068 
 C21 #18    C14 #11     4.451   -0.060    0.031   -0.092    1.660  4.193  0.068 
 C21 #18    C18 #15     2.776    4.225    6.158   -1.933    1.983  4.193  0.068 
 C22 #19    C17 #14     4.275   -0.061    0.036   -0.097   -4.251  4.075  0.067 
 C22 #19    C18 #15     2.876    2.151    3.415   -1.263   -4.713  4.075  0.067 
 C22 #19    C20 #17     3.770   -0.044    0.177   -0.221   -3.610  4.075  0.067 
 C23 #20    C18 #15     3.760   -0.042    0.183   -0.225   -3.619  4.075  0.067 
 C23 #20    C20 #17     2.880    2.114    3.365   -1.251   -4.705  4.075  0.067 
 C23 #20    C21 #18     4.276   -0.061    0.036   -0.097   -4.250  4.075  0.067 
 H2 #21     C7 #4       3.016    0.065    0.242   -0.177    0.000  3.599  0.028 
 H2 #21     C9 #6       2.765    0.546    0.926   -0.379    0.000  3.793  0.025 
 H2 #21     C10 #7      4.009   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H2 #21     C14 #11     2.957    0.222    0.469   -0.247    0.000  3.793  0.025 
 H3 #22     C7 #4       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H3 #22     C9 #6       2.807    0.454    0.799   -0.345    0.000  3.793  0.025 
 H3 #22     C14 #11     2.799    0.472    0.823   -0.351    0.000  3.793  0.025 
 H4 #23     C7 #4       2.564    0.817    1.319   -0.502    0.000  3.599  0.028 
 H4 #23     C9 #6       3.389   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H4 #23     C14 #11     3.959   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #24     C8 #5       3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H5 #24     C9 #6       2.792    0.487    0.844   -0.357    0.000  3.793  0.025 
 H5 #24     C10 #7      2.789    0.493    0.853   -0.360    0.000  3.793  0.025 
 H6 #25     C8 #5       2.575    0.778    1.267   -0.489    0.000  3.599  0.028 
 H6 #25     C9 #6       3.390   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H6 #25     C10 #7      3.954   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H6 #25     H4 #23      2.185    0.429    0.743   -0.314    0.000  2.970  0.022 
 H7 #26     C8 #5       2.993    0.078    0.264   -0.186    0.000  3.599  0.028 
 H7 #26     C9 #6       2.788    0.495    0.855   -0.360    0.000  3.793  0.025 
 H7 #26     C10 #7      2.955    0.224    0.472   -0.248    0.000  3.793  0.025 
 H7 #26     C14 #11     4.060   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H7 #26     H4 #23      3.138   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H8 #27     C18 #15     3.954   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H8 #27     C19 #16     3.390   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H8 #27     C23 #20     2.575    0.778    1.267   -0.489    0.000  3.599  0.028 
 H9 #28     C18 #15     2.789    0.493    0.853   -0.360    0.000  3.793  0.025 
 H9 #28     C19 #16     2.791    0.487    0.844   -0.357    0.000  3.793  0.025 
 H9 #28     C23 #20     3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H10 #29    C18 #15     2.955    0.224    0.472   -0.248    0.000  3.793  0.025 
 H10 #29    C19 #16     2.788    0.495    0.855   -0.360    0.000  3.793  0.025 
 H10 #29    C20 #17     4.060   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H10 #29    C23 #20     2.993    0.078    0.264   -0.186    0.000  3.599  0.028 
 H11 #30    C19 #16     3.389   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H11 #30    C20 #17     3.959   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H11 #30    C22 #19     2.564    0.817    1.319   -0.502    0.000  3.599  0.028 
 H11 #30    H8 #27      2.185    0.429    0.743   -0.314    0.000  2.970  0.022 
 H11 #30    H10 #29     3.138   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H12 #31    C18 #15     4.009   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H12 #31    C19 #16     2.765    0.546    0.926   -0.379    0.000  3.793  0.025 
 H12 #31    C20 #17     2.957    0.222    0.469   -0.247    0.000  3.793  0.025 
 H12 #31    C22 #19     3.016    0.065    0.242   -0.177    0.000  3.599  0.028 
 H13 #32    C19 #16     2.807    0.454    0.799   -0.345    0.000  3.793  0.025 
 H13 #32    C20 #17     2.799    0.472    0.823   -0.351    0.000  3.793  0.025 
 H13 #32    C22 #19     3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H14 #33    N1 #2       2.726    0.352    0.689   -0.337  -11.278  3.563  0.030 
 H14 #33    C7 #4       2.558    0.837    1.347   -0.509    7.049  3.599  0.028 
 H14 #33    C12 #9      3.380   -0.001    0.103   -0.104    0.939  3.793  0.025 
 H14 #33    C13 #10     3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H14 #33    C14 #11     3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H14 #33    H5 #24      2.193    0.410    0.718   -0.307    0.000  2.970  0.022 
 H14 #33    H7 #26      2.548    0.025    0.142   -0.117    0.000  2.970  0.022 
 H15 #34    O2 #1       2.604    0.245    0.569   -0.324  -10.698  3.280  0.036 
 H15 #34    C9 #6       3.436   -0.009    0.084   -0.094    1.072  3.793  0.025 
 H15 #34    C13 #10     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H15 #34    C14 #11     3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H15 #34    C15 #12     2.679    0.531    0.925   -0.394    5.442  3.633  0.027 
 H15 #34    C16 #13     4.045   -0.022    0.011   -0.032    1.048  3.793  0.025 
 H15 #34    H14 #33     2.425    0.088    0.249   -0.161    2.264  2.970  0.022 
 H16 #35    C9 #6       3.432   -0.009    0.086   -0.094    1.073  3.793  0.025 
 H16 #35    C10 #7      3.862   -0.024    0.019   -0.044   -1.910  3.793  0.025 
 H16 #35    C11 #8      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H16 #35    C15 #12     2.764    0.354    0.677   -0.323    5.279  3.633  0.027 
 H16 #35    C16 #13     2.850    0.374    0.687   -0.313    1.481  3.793  0.025 
 H16 #35    C17 #14     3.795   -0.025    0.024   -0.049   -1.943  3.793  0.025 
 H16 #35    C20 #17     3.896   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H16 #35    C21 #18     2.925    0.261    0.526   -0.265   -2.512  3.793  0.025 
 H17 #36    N1 #2       2.719    0.367    0.710   -0.343  -11.310  3.563  0.030 
 H17 #36    C8 #5       2.568    0.801    1.298   -0.497    7.022  3.599  0.028 
 H17 #36    C10 #7      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H17 #36    C11 #8      3.857   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H17 #36    C12 #9      3.381   -0.001    0.103   -0.104    0.939  3.793  0.025 
 H17 #36    H2 #21      2.590    0.012    0.117   -0.105    0.000  2.970  0.022 
 H17 #36    H3 #22      2.182    0.437    0.754   -0.317    0.000  2.970  0.022 
 H17 #36    H16 #35     2.414    0.096    0.262   -0.166    2.274  2.970  0.022 
 H18 #37    C11 #8      3.795   -0.025    0.024   -0.049   -1.943  3.793  0.025 
 H18 #37    C12 #9      2.850    0.374    0.687   -0.313    1.481  3.793  0.025 
 H18 #37    C13 #10     2.925    0.261    0.526   -0.265   -2.512  3.793  0.025 
 H18 #37    C14 #11     3.896   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H18 #37    C15 #12     2.764    0.354    0.677   -0.323    5.279  3.633  0.027 
 H18 #37    C17 #14     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H18 #37    C18 #15     3.862   -0.024    0.019   -0.044   -1.910  3.793  0.025 
 H18 #37    C19 #16     3.432   -0.009    0.086   -0.094    1.073  3.793  0.025 
 H18 #37    H16 #35     2.848   -0.020    0.037   -0.057    2.579  2.970  0.022 
 H19 #38    N2 #3       2.719    0.367    0.710   -0.343  -11.311  3.563  0.030 
 H19 #38    C16 #13     3.381   -0.001    0.103   -0.104    0.939  3.793  0.025 
 H19 #38    C17 #14     3.857   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H19 #38    C18 #15     3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H19 #38    C23 #20     2.568    0.802    1.299   -0.497    7.022  3.599  0.028 
 H19 #38    H12 #31     2.590    0.012    0.117   -0.105    0.000  2.970  0.022 
 H19 #38    H13 #32     2.182    0.437    0.755   -0.317    0.000  2.970  0.022 
 H19 #38    H18 #37     2.414    0.096    0.262   -0.166    2.274  2.970  0.022 
 H20 #39    N2 #3       2.726    0.352    0.689   -0.337  -11.278  3.563  0.030 
 H20 #39    C16 #13     3.380   -0.001    0.103   -0.104    0.939  3.793  0.025 
 H20 #39    C20 #17     3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H20 #39    C21 #18     3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H20 #39    C22 #19     2.558    0.837    1.347   -0.509    7.048  3.599  0.028 
 H20 #39    H9 #28      2.193    0.411    0.718   -0.307    0.000  2.970  0.022 
 H20 #39    H10 #29     2.548    0.025    0.142   -0.117    0.000  2.970  0.022 
 H21 #40    O2 #1       2.604    0.245    0.569   -0.324  -10.699  3.280  0.036 
 H21 #40    C12 #9      4.045   -0.022    0.011   -0.032    1.048  3.793  0.025 
 H21 #40    C15 #12     2.679    0.531    0.924   -0.394    5.442  3.633  0.027 
 H21 #40    C19 #16     3.436   -0.009    0.084   -0.094    1.072  3.793  0.025 
 H21 #40    C20 #17     3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H21 #40    C21 #18     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H21 #40    H20 #39     2.425    0.088    0.249   -0.161    2.264  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUVXOJ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    N1 #3        54    C1 #4         1
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11        3    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20       36
 H10 #21      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   O2 #2       -O-    N1 #3       N+=C   C1 #4       CR  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      C=N    H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HNC+
 H10 #21     HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.363    O2 #2     -0.219    N1 #3      0.019    C1 #4      0.280
 C2 #5      0.083    C3 #6     -0.150    C4 #7     -0.150    C5 #8      0.086
 C6 #9     -0.150    C7 #10    -0.150    C8 #11     0.254    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.150    H7 #18     0.150    H8 #19     0.060    H9 #20     0.400
 H10 #21    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      1.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     75.49849
 
 Bond Stretching          1.55443
 Angle Bending           12.27618
 Out-of-Plane Bending     0.04282
 Stretch-Bend             0.28208
 Bond Torsion
     Rotatable Bonds      2.39059
     Ring Bonds           0.05851
     Total Torsion        2.44910
 Nonbonded
     vdW Repulsion       42.84158
     vdW Attraction     -19.63767
     Net vdW             23.20391
 Electrostatic           35.68997
 
     RMS gradient =  2.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4          6    1     0      1.423    1.418    0.005     0.009     5.047
 O1 #1      C2 #5          6   37     0      1.365    1.376   -0.011     0.050     5.614
 O2 #2      N1 #3          6   54     0      1.372    1.365    0.007     0.019     5.117
 O2 #2      H10 #21        6   21     0      0.976    0.972    0.004     0.010     7.794
 N1 #3      C8 #11        54    3     0      1.286    1.280    0.006     0.027    10.333
 N1 #3      H9 #20        54   36     0      1.027    1.022    0.005     0.010     6.529
 C1 #4      H1 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #4      H2 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #4      H3 #14         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      C3 #6         37   37     0      1.394    1.374    0.020     0.159     5.573
 C2 #5      C7 #10        37   37     0      1.396    1.374    0.022     0.192     5.573
 C3 #6      C4 #7         37   37     0      1.402    1.374    0.028     0.292     5.573
 C3 #6      H4 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #7      C5 #8         37   37     0      1.399    1.374    0.025     0.232     5.573
 C4 #7      H5 #16        37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #8      C6 #9         37   37     0      1.398    1.374    0.024     0.223     5.573
 C5 #8      C8 #11        37    3     1      1.475    1.457    0.018     0.105     4.488
 C6 #9      C7 #10        37   37     0      1.397    1.374    0.023     0.198     5.573
 C6 #9      H6 #17        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #10     H7 #18        37    5     0      1.089    1.084    0.005     0.010     5.306
 C8 #11     H8 #19         3    5     0      1.105    1.101    0.004     0.004     4.650

      TOTAL BOND STRAIN ENERGY =     1.5544


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2     1    6   37    0     117.360    102.846     14.514      4.461      1.075
 N1   O2 #2      H10   54    6   21    0     103.644    100.000      3.644      0.333      1.175
 O2   N1 #3      C8     6   54    3    0     120.462    115.398      5.064      0.746      1.376
 O2   N1 #3      H9     6   54   36    0     119.011    115.000      4.011      0.283      0.826
 C8   N1 #3      H9     3   54   36    0     120.390    119.698      0.692      0.007      0.685
 O1   C1 #4      H1     6    1    5    0     111.052    108.577      2.475      0.103      0.781
 O1   C1 #4      H2     6    1    5    0     111.067    108.577      2.490      0.104      0.781
 O1   C1 #4      H3     6    1    5    0     107.812    108.577     -0.765      0.010      0.781
 H1   C1 #4      H2     5    1    5    0     111.163    108.836      2.327      0.060      0.516
 H1   C1 #4      H3     5    1    5    0     107.786    108.836     -1.050      0.013      0.516
 H2   C1 #4      H3     5    1    5    0     107.788    108.836     -1.048      0.013      0.516
 O1   C2 #5      C3     6   37   37    0     126.219    116.495      9.724      1.870      0.968
 O1   C2 #5      C7     6   37   37    0     114.562    116.495     -1.933      0.080      0.968
 C3   C2 #5      C7    37   37   37    0     119.218    119.977     -0.759      0.008      0.669
 C2   C3 #6      C4    37   37   37    0     120.359    119.977      0.382      0.002      0.669
 C2   C3 #6      H4    37   37    5    0     121.353    120.571      0.782      0.008      0.563
 C4   C3 #6      H4    37   37    5    0     118.287    120.571     -2.284      0.065      0.563
 C3   C4 #7      C5    37   37   37    0     120.139    119.977      0.162      0.000      0.669
 C3   C4 #7      H5    37   37    5    0     117.550    120.571     -3.021      0.115      0.563
 C5   C4 #7      H5    37   37    5    0     122.294    120.571      1.723      0.036      0.563
 C4   C5 #8      C6    37   37   37    0     119.570    119.977     -0.407      0.002      0.669
 C4   C5 #8      C8    37   37    3    1     123.723    114.475      9.248      1.400      0.798
 C6   C5 #8      C8    37   37    3    1     116.661    114.475      2.186      0.082      0.798
 C5   C6 #9      C7    37   37   37    0     119.877    119.977     -0.100      0.000      0.669
 C5   C6 #9      H6    37   37    5    0     121.846    120.571      1.275      0.020      0.563
 C7   C6 #9      H6    37   37    5    0     118.275    120.571     -2.296      0.066      0.563
 C2   C7 #10     C6    37   37   37    0     120.819    119.977      0.842      0.010      0.669
 C2   C7 #10     H7    37   37    5    0     119.302    120.571     -1.269      0.020      0.563
 C6   C7 #10     H7    37   37    5    0     119.879    120.571     -0.692      0.006      0.563
 N1   C8 #11     C5    54    3   37    1     128.215    117.645     10.570      2.343      1.033
 N1   C8 #11     H8    54    3    5    0     114.976    115.471     -0.495      0.004      0.816
 C5   C8 #11     H8    37    3    5    1     116.782    116.400      0.382      0.002      0.564

     TOTAL ANGLE STRAIN ENERGY =    12.2762


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2     1    6   37    0     117.360     14.514      0.005      0.029      0.163
 C2   O1 #1      C1    37    6    1    0     117.360     14.514     -0.011     -0.151      0.375
 N1   O2 #2      H10   54    6   21    0     103.644      3.644      0.007      0.020      0.300
 H10  O2 #2      N1    21    6   54    0     103.644      3.644      0.004      0.004      0.100
 O2   N1 #3      C8     6   54    3    0     120.462      5.064      0.007      0.027      0.300
 C8   N1 #3      O2     3   54    6    0     120.462      5.064      0.006      0.023      0.300
 O2   N1 #3      H9     6   54   36    0     119.011      4.011      0.007      0.022      0.300
 H9   N1 #3      O2    36   54    6    0     119.011      4.011      0.005      0.005      0.100
 C8   N1 #3      H9     3   54   36    0     120.390      0.692      0.006      0.000      0.005
 H9   N1 #3      C8    36   54    3    0     120.390      0.692      0.005      0.001      0.127
 O1   C1 #4      H1     6    1    5    0     111.052      2.475      0.005      0.013      0.436
 H1   C1 #4      O1     5    1    6    0     111.052      2.475      0.002      0.000      0.013
 O1   C1 #4      H2     6    1    5    0     111.067      2.490      0.005      0.014      0.436
 H2   C1 #4      O1     5    1    6    0     111.067      2.490      0.002      0.000      0.013
 O1   C1 #4      H3     6    1    5    0     107.812     -0.765      0.005     -0.004      0.436
 H3   C1 #4      O1     5    1    6    0     107.812     -0.765      0.001      0.000      0.013
 H1   C1 #4      H2     5    1    5    0     111.163      2.327      0.002      0.001      0.115
 H2   C1 #4      H1     5    1    5    0     111.163      2.327      0.002      0.001      0.115
 H1   C1 #4      H3     5    1    5    0     107.786     -1.050      0.002     -0.001      0.115
 H3   C1 #4      H1     5    1    5    0     107.786     -1.050      0.001      0.000      0.115
 H2   C1 #4      H3     5    1    5    0     107.788     -1.048      0.002     -0.001      0.115
 H3   C1 #4      H2     5    1    5    0     107.788     -1.048      0.001      0.000      0.115
 O1   C2 #5      C3     6   37   37    0     126.219      9.724     -0.011     -0.224      0.830
 C3   C2 #5      O1    37   37    6    0     126.219      9.724      0.020      0.168      0.339
 O1   C2 #5      C7     6   37   37    0     114.562     -1.933     -0.011      0.045      0.830
 C7   C2 #5      O1    37   37    6    0     114.562     -1.933      0.022     -0.037      0.339
 C3   C2 #5      C7    37   37   37    0     119.218     -0.759      0.020      0.016     -0.411
 C7   C2 #5      C3    37   37   37    0     119.218     -0.759      0.022      0.018     -0.411
 C2   C3 #6      C4    37   37   37    0     120.359      0.382      0.020     -0.008     -0.411
 C4   C3 #6      C2    37   37   37    0     120.359      0.382      0.028     -0.011     -0.411
 C2   C3 #6      H4    37   37    5    0     121.353      0.782      0.020      0.010      0.250
 H4   C3 #6      C2     5   37   37    0     121.353      0.782      0.002      0.001      0.279
 C4   C3 #6      H4    37   37    5    0     118.287     -2.284      0.028     -0.040      0.250
 H4   C3 #6      C4     5   37   37    0     118.287     -2.284      0.002     -0.004      0.279
 C3   C4 #7      C5    37   37   37    0     120.139      0.162      0.028     -0.005     -0.411
 C5   C4 #7      C3    37   37   37    0     120.139      0.162      0.025     -0.004     -0.411
 C3   C4 #7      H5    37   37    5    0     117.550     -3.021      0.028     -0.053      0.250
 H5   C4 #7      C3     5   37   37    0     117.550     -3.021      0.002     -0.004      0.279
 C5   C4 #7      H5    37   37    5    0     122.294      1.723      0.025      0.027      0.250
 H5   C4 #7      C5     5   37   37    0     122.294      1.723      0.002      0.003      0.279
 C4   C5 #8      C6    37   37   37    0     119.570     -0.407      0.025      0.010     -0.411
 C6   C5 #8      C4    37   37   37    0     119.570     -0.407      0.024      0.010     -0.411
 C4   C5 #8      C8    37   37    3    1     123.723      9.248      0.025      0.124      0.217
 C8   C5 #8      C4     3   37   37    1     123.723      9.248      0.018      0.076      0.179
 C6   C5 #8      C8    37   37    3    1     116.661      2.186      0.024      0.029      0.217
 C8   C5 #8      C6     3   37   37    1     116.661      2.186      0.018      0.018      0.179
 C5   C6 #9      C7    37   37   37    0     119.877     -0.100      0.024      0.002     -0.411
 C7   C6 #9      C5    37   37   37    0     119.877     -0.100      0.023      0.002     -0.411
 C5   C6 #9      H6    37   37    5    0     121.846      1.275      0.024      0.019      0.250
 H6   C6 #9      C5     5   37   37    0     121.846      1.275      0.004      0.004      0.279
 C7   C6 #9      H6    37   37    5    0     118.275     -2.296      0.023     -0.033      0.250
 H6   C6 #9      C7     5   37   37    0     118.275     -2.296      0.004     -0.006      0.279
 C2   C7 #10     C6    37   37   37    0     120.819      0.842      0.022     -0.019     -0.411
 C6   C7 #10     C2    37   37   37    0     120.819      0.842      0.023     -0.020     -0.411
 C2   C7 #10     H7    37   37    5    0     119.302     -1.269      0.022     -0.018      0.250
 H7   C7 #10     C2     5   37   37    0     119.302     -1.269      0.005     -0.005      0.279
 C6   C7 #10     H7    37   37    5    0     119.879     -0.692      0.023     -0.010      0.250
 H7   C7 #10     C6     5   37   37    0     119.879     -0.692      0.005     -0.003      0.279
 N1   C8 #11     C5    54    3   37    1     128.215     10.570      0.006      0.049      0.300
 C5   C8 #11     N1    37    3   54    1     128.215     10.570      0.018      0.146      0.300
 N1   C8 #11     H8    54    3    5    0     114.976     -0.495      0.006     -0.002      0.210
 H8   C8 #11     N1     5    3   54    0     114.976     -0.495      0.004      0.000      0.098
 C5   C8 #11     H8    37    3    5    2     116.782      0.382      0.018      0.005      0.300
 H8   C8 #11     C5     5    3   37    2     116.782      0.382      0.004      0.000      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2821


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   N1   C8   H9 #20         6 54  3 36         3.702       0.006      0.020
 O2   N1   H9   C8 #11         6 54 36  3        -3.649       0.006      0.020
 C8   N1   H9   O2 #2          3 54 36  6         3.699       0.006      0.020
 O1   C2   C3   C7 #10         6 37 37 37         0.315       0.000      0.048
 O1   C2   C7   C3 #6          6 37 37 37        -0.279       0.000      0.048
 C3   C2   C7   O1 #1         37 37 37  6         0.291       0.000      0.048
 C2   C3   C4   H4 #15        37 37 37  5        -0.458       0.000      0.015
 C2   C3   H4   C4 #7         37 37  5 37         0.463       0.000      0.015
 C4   C3   H4   C2 #5         37 37  5 37        -0.449       0.000      0.015
 C3   C4   C5   H5 #16        37 37 37  5        -1.311       0.001      0.015
 C3   C4   H5   C5 #8         37 37  5 37         1.279       0.001      0.015
 C5   C4   H5   C3 #6         37 37  5 37        -1.341       0.001      0.015
 C4   C5   C6   C8 #11        37 37 37  3        -2.139       0.003      0.027
 C4   C5   C8   C6 #9         37 37  3 37         2.237       0.003      0.027
 C6   C5   C8   C4 #7         37 37  3 37        -2.082       0.003      0.027
 C5   C6   C7   H6 #17        37 37 37  5         0.457       0.000      0.015
 C5   C6   H6   C7 #10        37 37  5 37        -0.467       0.000      0.015
 C7   C6   H6   C5 #8         37 37  5 37         0.450       0.000      0.015
 C2   C7   C6   H7 #18        37 37 37  5         0.127       0.000      0.015
 C2   C7   H7   C6 #9         37 37  5 37        -0.125       0.000      0.015
 C6   C7   H7   C2 #5         37 37  5 37         0.126       0.000      0.015
 N1   C8   C5   H8 #19        54  3 37  5         1.788       0.006      0.081
 N1   C8   H8   C5 #8         54  3  5 37        -1.550       0.004      0.081
 C5   C8   H8   N1 #3         37  3  5 54         1.574       0.004      0.081

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0428


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #5      C3 #6      C4        6  37  37  37     0     179.972     0.000   0.000   7.000   0.000
 O1   C2 #5      C3 #6      H4        6  37  37   5     0      -0.564     0.001   0.000   7.000   0.000
 O1   C2 #5      C7 #10     C6        6  37  37  37     0     179.991     0.000   0.000   7.000   0.000
 O1   C2 #5      C7 #10     H7        6  37  37   5     0       0.137     0.000   0.000   7.000   0.000
 O2   N1 #3      C8 #11     C5        6  54   3  37     0       4.116     0.041   0.000   8.000   0.000
 O2   N1 #3      C8 #11     H8        6  54   3   5     0    -173.911     0.090   0.000   8.000   0.000
 N1   C8 #11     C5 #8      C4       54   3  37  37     1      30.457     0.642   0.000   2.500   0.000
 N1   C8 #11     C5 #8      C6       54   3  37  37     1    -152.046     0.549   0.000   2.500   0.000
 C1   O1 #1      C2 #5      C3        1   6  37  37     0      -0.120     0.000   0.000   4.382   0.000
 C1   O1 #1      C2 #5      C7        1   6  37  37     0    -179.774     0.000   0.000   4.382   0.000
 C2   O1 #1      C1 #4      H1       37   6   1   5     0      62.284     0.000   0.000   0.000   0.106
 C2   O1 #1      C1 #4      H2       37   6   1   5     0     -61.966     0.000   0.000   0.000   0.106
 C2   O1 #1      C1 #4      H3       37   6   1   5     0    -179.846     0.000   0.000   0.000   0.106
 C2   C3 #6      C4 #7      C5       37  37  37  37     0      -0.504     0.001   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H5       37  37  37   5     0     178.017     0.008   0.000   7.000   0.000
 C2   C7 #10     C6 #9      C5       37  37  37  37     0       0.660     0.001   0.000   7.000   0.000
 C2   C7 #10     C6 #9      H6       37  37  37   5     0    -179.859     0.000   0.000   7.000   0.000
 C3   C2 #5      C7 #10     C6       37  37  37  37     0       0.311     0.000   0.000   7.000   0.000
 C3   C2 #5      C7 #10     H7       37  37  37   5     0    -179.543     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       1.471     0.005   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C8       37  37  37   3     0     178.899     0.003   0.000   7.000   0.000
 C4   C3 #6      C2 #5      C7       37  37  37  37     0      -0.388     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0      -1.546     0.005   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H6       37  37  37   5     0     178.993     0.002   0.000   7.000   0.000
 C4   C5 #8      C8 #11     H8       37  37   3   5     1    -151.546     0.568   0.000   2.500   0.000
 C5   C4 #7      C3 #6      H4       37  37  37   5     0    -179.984     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H7       37  37  37   5     0    -179.486     0.001   0.000   7.000   0.000
 C5   C8 #11     N1 #3      H9       37   3  54  36     0     179.823     0.000   0.000   8.000   0.000
 C6   C5 #8      C4 #7      H5       37  37  37   5     0    -176.978     0.019   0.000   7.000   0.000
 C6   C5 #8      C8 #11     H8       37  37   3   5     1      25.951     0.479   0.000   2.500   0.000
 C7   C2 #5      C3 #6      H4       37  37  37   5     0     179.075     0.002   0.000   7.000   0.000
 C7   C6 #9      C5 #8      C8       37  37  37   3     0    -179.152     0.002   0.000   7.000   0.000
 C8   N1 #3      O2 #2      H10       3  54   6  21     0     176.730     0.012   0.000   3.600   0.000
 C8   C5 #8      C4 #7      H5        3  37  37   5     0       0.449     0.000   0.000   7.000   0.000
 C8   C5 #8      C6 #9      H6        3  37  37   5     0       1.387     0.004   0.000   7.000   0.000
 H4   C3 #6      C4 #7      H5        5  37  37   5     0      -1.462     0.005   0.000   7.000   0.000
 H6   C6 #9      C7 #10     H7        5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H8   C8 #11     N1 #3      H9        5   3  54  36     0       1.796     0.008   0.000   8.000   0.000
 H9   N1 #3      O2 #2      H10      36  54   6  21     0       0.964     0.001   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =     2.4491


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    61.284    23.204    42.842   -19.638    35.690     2.391

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      O2 #2       4.231   -0.053    0.025   -0.078    2.548  3.936  0.063 
 C3 #6      N1 #3       4.483   -0.060    0.028   -0.087   -0.209  4.174  0.070 
 C3 #6      C1 #4       2.846    2.410    3.760   -1.350   -3.612  4.075  0.067 
 C4 #7      O1 #1       3.715   -0.053    0.130   -0.183    3.597  3.936  0.063 
 C4 #7      O2 #2       2.934    1.054    1.893   -0.839    3.655  3.936  0.063 
 C4 #7      N1 #3       3.104    1.214    2.163   -0.950   -0.225  4.174  0.070 
 C4 #7      C1 #4       4.247   -0.062    0.039   -0.102   -3.246  4.075  0.067 
 C5 #8      O1 #1       4.169   -0.056    0.030   -0.086   -2.460  3.936  0.063 
 C5 #8      O2 #2       2.896    1.246    2.159   -0.913   -1.596  3.936  0.063 
 C5 #8      C2 #5       2.809    3.773    5.567   -1.795    0.620  4.193  0.068 
 C6 #9      O1 #1       3.624   -0.038    0.176   -0.215    3.685  3.936  0.063 
 C6 #9      O2 #2       4.185   -0.055    0.028   -0.084    2.576  3.936  0.063 
 C6 #9      N1 #3       3.635    0.041    0.385   -0.344   -0.193  4.174  0.070 
 C6 #9      C3 #6       2.793    3.990    5.851   -1.861    1.971  4.193  0.068 
 C7 #10     C1 #4       3.630   -0.003    0.280   -0.283   -2.842  4.075  0.067 
 C7 #10     C4 #7       2.784    4.106    6.002   -1.896    1.977  4.193  0.068 
 C8 #11     C2 #5       4.282   -0.062    0.038   -0.100    1.605  4.095  0.067 
 C8 #11     C3 #6       3.806   -0.048    0.168   -0.216   -2.459  4.095  0.067 
 C8 #11     C7 #10      3.741   -0.034    0.208   -0.241   -2.501  4.095  0.067 
 H1 #12     C2 #5       2.708    0.698    1.132   -0.434    0.000  3.793  0.025 
 H1 #12     C3 #6       2.843    0.386    0.704   -0.318    0.000  3.793  0.025 
 H1 #12     C7 #10      3.999   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H2 #13     C2 #5       2.706    0.704    1.140   -0.436    0.000  3.793  0.025 
 H2 #13     C3 #6       2.840    0.391    0.711   -0.320    0.000  3.793  0.025 
 H2 #13     C7 #10      4.000   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H3 #14     C2 #5       3.282    0.020    0.146   -0.126    0.000  3.793  0.025 
 H3 #14     C3 #6       3.922   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H4 #15     O1 #1       2.772    0.092    0.323   -0.231   -4.800  3.325  0.035 
 H4 #15     C1 #4       2.578    0.768    1.253   -0.485    5.307  3.599  0.028 
 H4 #15     C5 #8       3.399   -0.004    0.096   -0.100    0.934  3.793  0.025 
 H4 #15     C6 #9       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H4 #15     C7 #10      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #15     H1 #12      2.380    0.124    0.306   -0.182    0.000  2.970  0.022 
 H4 #15     H2 #13      2.385    0.120    0.299   -0.179    0.000  2.970  0.022 
 H5 #16     O2 #2       2.457    0.664    1.163   -0.500   -4.351  3.325  0.035 
 H5 #16     N1 #3       2.951    0.213    0.464   -0.251    0.315  3.763  0.026 
 H5 #16     C2 #5       3.391   -0.003    0.099   -0.102    0.896  3.793  0.025 
 H5 #16     C6 #9       3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H5 #16     C7 #10      3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #16     C8 #11      2.815    0.272    0.559   -0.287    3.309  3.633  0.027 
 H5 #16     H4 #15      2.419    0.092    0.256   -0.164    2.270  2.970  0.022 
 H6 #17     N1 #3       3.880   -0.025    0.017   -0.042    0.241  3.763  0.026 
 H6 #17     C2 #5       3.400   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H6 #17     C3 #6       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H6 #17     C4 #7       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H6 #17     C8 #11      2.664    0.570    0.979   -0.409    3.494  3.633  0.027 
 H7 #18     O1 #1       2.514    0.494    0.926   -0.432   -5.282  3.325  0.035 
 H7 #18     C3 #6       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H7 #18     C4 #7       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H7 #18     C5 #8       3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H7 #18     H6 #17      2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H8 #19     O2 #2       3.279   -0.035    0.042   -0.077   -0.983  3.325  0.035 
 H8 #19     C4 #7       3.450   -0.011    0.080   -0.091   -0.640  3.793  0.025 
 H8 #19     C6 #9       2.661    0.849    1.334   -0.485   -0.827  3.793  0.025 
 H8 #19     C7 #10      4.040   -0.022    0.011   -0.032   -0.731  3.793  0.025 
 H8 #19     H6 #17      2.450    0.071    0.222   -0.151    1.196  2.970  0.022 
 H9 #20     C5 #8       3.401   -0.031    0.032   -0.063    2.488  3.403  0.031 
 H9 #20     H8 #19      2.275    0.090    0.250   -0.160    2.571  2.792  0.021 
 H10 #21    C8 #11      3.052   -0.022    0.087   -0.109    8.152  3.299  0.033 
 H10 #21    H9 #20      2.101    0.118    0.296   -0.178   18.525  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUWMOZ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C1 #2         3    O2 #3         7    N1 #4        43
 C2 #5         1    C3 #6         1    S1 #7        18    O3 #8        32
 O4 #9        32    N2 #10       43    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14       37    C8 #15       37    C9 #16       37
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22       28    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   C1 #2       C=ON   O2 #3       O=CN   N1 #4       NSO2
 C2 #5       CR     C3 #6       CR     S1 #7       SO2N   O3 #8       O2S 
 O4 #9       O2S    N2 #10      NSO2   C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CB     C8 #15      CB     C9 #16      CB  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HNSO   H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.430    C1 #2      0.956    O2 #3     -0.570    N1 #4     -0.730
 C2 #5      0.356    C3 #6      0.280    S1 #7      1.576    O3 #8     -0.650
 O4 #9     -0.650    N2 #10    -0.757    C4 #11     0.199    C5 #12    -0.150
 C6 #13    -0.150    C7 #14    -0.150    C8 #15    -0.150    C9 #16    -0.150
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.420    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    S1 #7      0.000    O3 #8      0.000
 O4 #9      0.000    N2 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -206.64659
 
 Bond Stretching          2.86290
 Angle Bending            8.76267
 Out-of-Plane Bending     0.00410
 Stretch-Bend            -0.24910
 Bond Torsion
     Rotatable Bonds     16.96224
     Ring Bonds           2.40045
     Total Torsion       19.36269
 Nonbonded
     vdW Repulsion       45.27084
     vdW Attraction     -27.02825
     Net vdW             18.24259
 Electrostatic         -255.63243
 
     RMS gradient =  3.86E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          6    3     0      1.368    1.355    0.013     0.064     5.801
 O1 #1      C3 #6          6    1     0      1.438    1.418    0.020     0.145     5.047
 C1 #2      O2 #3          3    7     0      1.220    1.222   -0.002     0.006    12.950
 C1 #2      N1 #4          3   43     0      1.395    1.420   -0.025     0.230     4.928
 N1 #4      C2 #5         43    1     0      1.455    1.472   -0.017     0.082     3.971
 N1 #4      S1 #7         43   18     0      1.652    1.710   -0.058     0.903     3.301
 C2 #5      C3 #6          1    1     0      1.522    1.508    0.014     0.062     4.258
 C2 #5      H7 #23         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2 #5      H8 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #6      H9 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #6      H10 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 S1 #7      O3 #8         18   32     0      1.446    1.450   -0.004     0.014    10.748
 S1 #7      O4 #9         18   32     0      1.445    1.450   -0.005     0.022    10.748
 S1 #7      N2 #10        18   43     0      1.680    1.710   -0.030     0.233     3.301
 N2 #10     C4 #11        43   37     0      1.429    1.428    0.001     0.001     4.764
 N2 #10     H6 #22        43   28     0      1.023    1.028   -0.005     0.012     6.265
 C4 #11     C5 #12        37   37     0      1.397    1.374    0.023     0.204     5.573
 C4 #11     C9 #16        37   37     0      1.395    1.374    0.021     0.167     5.573
 C5 #12     C6 #13        37   37     0      1.396    1.374    0.022     0.192     5.573
 C5 #12     H1 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #13     C7 #14        37   37     0      1.394    1.374    0.020     0.155     5.573
 C6 #13     H2 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #14     C8 #15        37   37     0      1.394    1.374    0.020     0.156     5.573
 C7 #14     H3 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #15     C9 #16        37   37     0      1.396    1.374    0.022     0.193     5.573
 C8 #15     H4 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #16     H5 #21        37    5     0      1.087    1.084    0.003     0.003     5.306

      TOTAL BOND STRAIN ENERGY =     2.8629


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C3     3    6    1    0     107.619    108.055     -0.436      0.004      0.923
 O1   C1 #2      O2     6    3    7    0     124.292    124.425     -0.133      0.000      1.155
 O1   C1 #2      N1     6    3   43    0     109.885    114.183     -4.298      0.555      1.330
 O2   C1 #2      N1     7    3   43    0     125.823    124.549      1.274      0.041      1.163
 C1   N1 #4      C2     3   43    1    0     109.744    121.050    -11.306      2.836      0.938
 C1   N1 #4      S1     3   43   18    0     122.357    121.488      0.869      0.017      1.011
 C2   N1 #4      S1     1   43   18    0     117.875    115.011      2.864      0.197      1.116
 N1   C2 #5      C3    43    1    1    0      99.902    108.019     -8.117      1.732      1.135
 N1   C2 #5      H7    43    1    5    0     113.498    109.083      4.415      0.287      0.692
 N1   C2 #5      H8    43    1    5    0     110.697    109.083      1.614      0.039      0.692
 C3   C2 #5      H7     1    1    5    0     111.838    110.549      1.289      0.023      0.636
 C3   C2 #5      H8     1    1    5    0     110.285    110.549     -0.264      0.001      0.636
 H7   C2 #5      H8     5    1    5    0     110.236    108.836      1.400      0.022      0.516
 O1   C3 #6      C2     6    1    1    0     106.509    108.133     -1.624      0.058      0.992
 O1   C3 #6      H9     6    1    5    0     107.992    108.577     -0.585      0.006      0.781
 O1   C3 #6      H10    6    1    5    0     109.794    108.577      1.217      0.025      0.781
 C2   C3 #6      H9     1    1    5    0     111.752    110.549      1.203      0.020      0.636
 C2   C3 #6      H10    1    1    5    0     111.902    110.549      1.353      0.025      0.636
 H9   C3 #6      H10    5    1    5    0     108.795    108.836     -0.041      0.000      0.516
 N1   S1 #7      O3    43   18   32    0     107.631    108.548     -0.917      0.029      1.569
 N1   S1 #7      O4    43   18   32    0     107.303    108.548     -1.245      0.054      1.569
 N1   S1 #7      N2    43   18   43    0     102.757     99.905      2.852      0.270      1.545
 O3   S1 #7      O4    32   18   32    0     120.239    120.924     -0.685      0.016      1.569
 O3   S1 #7      N2    32   18   43    0     109.935    108.548      1.387      0.066      1.569
 O4   S1 #7      N2    32   18   43    0     107.567    108.548     -0.981      0.033      1.569
 S1   N2 #10     C4    18   43   37    0     118.781    112.132      6.649      1.095      1.185
 S1   N2 #10     H6    18   43   28    0     108.932    116.881     -7.949      0.918      0.628
 C4   N2 #10     H6    37   43   28    0     114.871    113.350      1.521      0.034      0.669
 N2   C4 #11     C5    43   37   37    0     119.040    117.860      1.180      0.031      1.013
 N2   C4 #11     C9    43   37   37    0     121.247    117.860      3.387      0.249      1.013
 C5   C4 #11     C9    37   37   37    0     119.702    119.977     -0.275      0.001      0.669
 C4   C5 #12     C6    37   37   37    0     120.142    119.977      0.165      0.000      0.669
 C4   C5 #12     H1    37   37    5    0     120.805    120.571      0.234      0.001      0.563
 C6   C5 #12     H1    37   37    5    0     119.053    120.571     -1.518      0.029      0.563
 C5   C6 #13     C7    37   37   37    0     120.010    119.977      0.033      0.000      0.669
 C5   C6 #13     H2    37   37    5    0     119.961    120.571     -0.610      0.005      0.563
 C7   C6 #13     H2    37   37    5    0     120.028    120.571     -0.543      0.004      0.563
 C6   C7 #14     C8    37   37   37    0     119.935    119.977     -0.042      0.000      0.669
 C6   C7 #14     H3    37   37    5    0     120.071    120.571     -0.500      0.003      0.563
 C8   C7 #14     H3    37   37    5    0     119.993    120.571     -0.578      0.004      0.563
 C7   C8 #15     C9    37   37   37    0     120.070    119.977      0.093      0.000      0.669
 C7   C8 #15     H4    37   37    5    0     120.129    120.571     -0.442      0.002      0.563
 C9   C8 #15     H4    37   37    5    0     119.800    120.571     -0.771      0.007      0.563
 C4   C9 #16     C8    37   37   37    0     120.130    119.977      0.153      0.000      0.669
 C4   C9 #16     H5    37   37    5    0     120.685    120.571      0.114      0.000      0.563
 C8   C9 #16     H5    37   37    5    0     119.181    120.571     -1.390      0.024      0.563

     TOTAL ANGLE STRAIN ENERGY =     8.7627


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C3     3    6    1    0     107.619     -0.436      0.013     -0.003      0.252
 C3   O1 #1      C1     1    6    3    0     107.619     -0.436      0.020      0.003     -0.153
 O1   C1 #2      O2     6    3    7    0     124.292     -0.133      0.013     -0.002      0.494
 O2   C1 #2      O1     7    3    6    0     124.292     -0.133     -0.002      0.000      0.578
 O1   C1 #2      N1     6    3   43    0     109.885     -4.298      0.013     -0.041      0.300
 N1   C1 #2      O1    43    3    6    0     109.885     -4.298     -0.025      0.080      0.300
 O2   C1 #2      N1     7    3   43    0     125.823      1.274     -0.002     -0.002      0.300
 N1   C1 #2      O2    43    3    7    0     125.823      1.274     -0.025     -0.024      0.300
 C1   N1 #4      C2     3   43    1    0     109.744    -11.306     -0.025      0.212      0.300
 C2   N1 #4      C1     1   43    3    0     109.744    -11.306     -0.017      0.142      0.300
 C1   N1 #4      S1     3   43   18    0     122.357      0.869     -0.025     -0.016      0.300
 S1   N1 #4      C1    18   43    3    0     122.357      0.869     -0.058     -0.063      0.500
 C2   N1 #4      S1     1   43   18    0     117.875      2.864     -0.017     -0.036      0.300
 S1   N1 #4      C2    18   43    1    0     117.875      2.864     -0.058     -0.209      0.500
 N1   C2 #5      C3    43    1    1    0      99.902     -8.117     -0.017      0.102      0.300
 C3   C2 #5      N1     1    1   43    0      99.902     -8.117      0.014     -0.088      0.300
 N1   C2 #5      H7    43    1    5    0     113.498      4.415     -0.017     -0.055      0.300
 H7   C2 #5      N1     5    1   43    0     113.498      4.415     -0.001     -0.001      0.100
 N1   C2 #5      H8    43    1    5    0     110.697      1.614     -0.017     -0.020      0.300
 H8   C2 #5      N1     5    1   43    0     110.697      1.614      0.002      0.001      0.100
 C3   C2 #5      H7     1    1    5    0     111.838      1.289      0.014      0.011      0.227
 H7   C2 #5      C3     5    1    1    0     111.838      1.289     -0.001      0.000      0.070
 C3   C2 #5      H8     1    1    5    0     110.285     -0.264      0.014     -0.002      0.227
 H8   C2 #5      C3     5    1    1    0     110.285     -0.264      0.002      0.000      0.070
 H7   C2 #5      H8     5    1    5    0     110.236      1.400     -0.001      0.000      0.115
 H8   C2 #5      H7     5    1    5    0     110.236      1.400      0.002      0.001      0.115
 O1   C3 #6      C2     6    1    1    0     106.509     -1.624      0.020     -0.035      0.417
 C2   C3 #6      O1     1    1    6    0     106.509     -1.624      0.014     -0.010      0.173
 O1   C3 #6      H9     6    1    5    0     107.992     -0.585      0.020     -0.013      0.436
 H9   C3 #6      O1     5    1    6    0     107.992     -0.585      0.003      0.000      0.013
 O1   C3 #6      H10    6    1    5    0     109.794      1.217      0.020      0.027      0.436
 H10  C3 #6      O1     5    1    6    0     109.794      1.217      0.001      0.000      0.013
 C2   C3 #6      H9     1    1    5    0     111.752      1.203      0.014      0.010      0.227
 H9   C3 #6      C2     5    1    1    0     111.752      1.203      0.003      0.001      0.070
 C2   C3 #6      H10    1    1    5    0     111.902      1.353      0.014      0.011      0.227
 H10  C3 #6      C2     5    1    1    0     111.902      1.353      0.001      0.000      0.070
 H9   C3 #6      H10    5    1    5    0     108.795     -0.041      0.003      0.000      0.115
 H10  C3 #6      H9     5    1    5    0     108.795     -0.041      0.001      0.000      0.115
 N1   S1 #7      O3    43   18   32    0     107.631     -0.917     -0.058      0.038      0.281
 O3   S1 #7      N1    32   18   43    0     107.631     -0.917     -0.004      0.004      0.384
 N1   S1 #7      O4    43   18   32    0     107.303     -1.245     -0.058      0.051      0.281
 O4   S1 #7      N1    32   18   43    0     107.303     -1.245     -0.005      0.006      0.384
 N1   S1 #7      N2    43   18   43    0     102.757      2.852     -0.058     -0.178      0.428
 N2   S1 #7      N1    43   18   43    0     102.757      2.852     -0.030     -0.093      0.428
 O3   S1 #7      O4    32   18   32    0     120.239     -0.685     -0.004      0.003      0.404
 O4   S1 #7      O3    32   18   32    0     120.239     -0.685     -0.005      0.004      0.404
 O3   S1 #7      N2    32   18   43    0     109.935      1.387     -0.004     -0.006      0.384
 N2   S1 #7      O3    43   18   32    0     109.935      1.387     -0.030     -0.030      0.281
 O4   S1 #7      N2    32   18   43    0     107.567     -0.981     -0.005      0.005      0.384
 N2   S1 #7      O4    43   18   32    0     107.567     -0.981     -0.030      0.021      0.281
 S1   N2 #10     C4    18   43   37    0     118.781      6.649     -0.030     -0.254      0.500
 C4   N2 #10     S1    37   43   18    0     118.781      6.649      0.001      0.007      0.300
 S1   N2 #10     H6    18   43   28    0     108.932     -7.949     -0.030      0.212      0.350
 H6   N2 #10     S1    28   43   18    0     108.932     -7.949     -0.005      0.005      0.050
 C4   N2 #10     H6    37   43   28    0     114.871      1.521      0.001      0.002      0.300
 H6   N2 #10     C4    28   43   37    0     114.871      1.521     -0.005     -0.002      0.100
 N2   C4 #11     C5    43   37   37    0     119.040      1.180      0.001      0.001      0.300
 C5   C4 #11     N2    37   37   43    0     119.040      1.180      0.023      0.021      0.300
 N2   C4 #11     C9    43   37   37    0     121.247      3.387      0.001      0.004      0.300
 C9   C4 #11     N2    37   37   43    0     121.247      3.387      0.021      0.053      0.300
 C5   C4 #11     C9    37   37   37    0     119.702     -0.275      0.023      0.007     -0.411
 C9   C4 #11     C5    37   37   37    0     119.702     -0.275      0.021      0.006     -0.411
 C4   C5 #12     C6    37   37   37    0     120.142      0.165      0.023     -0.004     -0.411
 C6   C5 #12     C4    37   37   37    0     120.142      0.165      0.022     -0.004     -0.411
 C4   C5 #12     H1    37   37    5    0     120.805      0.234      0.023      0.003      0.250
 H1   C5 #12     C4     5   37   37    0     120.805      0.234      0.003      0.000      0.279
 C6   C5 #12     H1    37   37    5    0     119.053     -1.518      0.022     -0.021      0.250
 H1   C5 #12     C6     5   37   37    0     119.053     -1.518      0.003     -0.003      0.279
 C5   C6 #13     C7    37   37   37    0     120.010      0.033      0.022     -0.001     -0.411
 C7   C6 #13     C5    37   37   37    0     120.010      0.033      0.020     -0.001     -0.411
 C5   C6 #13     H2    37   37    5    0     119.961     -0.610      0.022     -0.009      0.250
 H2   C6 #13     C5     5   37   37    0     119.961     -0.610      0.003     -0.001      0.279
 C7   C6 #13     H2    37   37    5    0     120.028     -0.543      0.020     -0.007      0.250
 H2   C6 #13     C7     5   37   37    0     120.028     -0.543      0.003     -0.001      0.279
 C6   C7 #14     C8    37   37   37    0     119.935     -0.042      0.020      0.001     -0.411
 C8   C7 #14     C6    37   37   37    0     119.935     -0.042      0.020      0.001     -0.411
 C6   C7 #14     H3    37   37    5    0     120.071     -0.500      0.020     -0.006      0.250
 H3   C7 #14     C6     5   37   37    0     120.071     -0.500      0.003     -0.001      0.279
 C8   C7 #14     H3    37   37    5    0     119.993     -0.578      0.020     -0.007      0.250
 H3   C7 #14     C8     5   37   37    0     119.993     -0.578      0.003     -0.001      0.279
 C7   C8 #15     C9    37   37   37    0     120.070      0.093      0.020     -0.002     -0.411
 C9   C8 #15     C7    37   37   37    0     120.070      0.093      0.022     -0.002     -0.411
 C7   C8 #15     H4    37   37    5    0     120.129     -0.442      0.020     -0.006      0.250
 H4   C8 #15     C7     5   37   37    0     120.129     -0.442      0.003     -0.001      0.279
 C9   C8 #15     H4    37   37    5    0     119.800     -0.771      0.022     -0.011      0.250
 H4   C8 #15     C9     5   37   37    0     119.800     -0.771      0.003     -0.002      0.279
 C4   C9 #16     C8    37   37   37    0     120.130      0.153      0.021     -0.003     -0.411
 C8   C9 #16     C4    37   37   37    0     120.130      0.153      0.022     -0.004     -0.411
 C4   C9 #16     H5    37   37    5    0     120.685      0.114      0.021      0.001      0.250
 H5   C9 #16     C4     5   37   37    0     120.685      0.114      0.003      0.000      0.279
 C8   C9 #16     H5    37   37    5    0     119.181     -1.390      0.022     -0.020      0.250
 H5   C9 #16     C8     5   37   37    0     119.181     -1.390      0.003     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2491


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   N1 #4          6  3  7 43        -0.352       0.000      0.130
 O1   C1   N1   O2 #3          6  3 43  7         0.309       0.000      0.130
 O2   C1   N1   O1 #1          7  3 43  6        -0.359       0.000      0.130
 C1   N1   C2   S1 #7          3 43  1 18        29.271       0.000      0.000
 C1   N1   S1   C2 #5          3 43 18  1       -33.010       0.000      0.000
 C2   N1   S1   C1 #2          1 43 18  3        31.373       0.000      0.000
 S1   N2   C4   H6 #22        18 43 37 28       -42.803       0.000      0.000
 S1   N2   H6   C4 #11        18 43 28 37        39.020       0.000      0.000
 C4   N2   H6   S1 #7         37 43 28 18       -41.027       0.000      0.000
 N2   C4   C5   C9 #16        43 37 37 37        -0.988       0.001      0.035
 N2   C4   C9   C5 #12        43 37 37 37         1.010       0.001      0.035
 C5   C4   C9   N2 #10        37 37 37 43        -0.994       0.001      0.035
 C4   C5   C6   H1 #17        37 37 37  5        -0.106       0.000      0.015
 C4   C5   H1   C6 #13        37 37  5 37         0.107       0.000      0.015
 C6   C5   H1   C4 #11        37 37  5 37        -0.105       0.000      0.015
 C5   C6   C7   H2 #18        37 37 37  5         0.256       0.000      0.015
 C5   C6   H2   C7 #14        37 37  5 37        -0.255       0.000      0.015
 C7   C6   H2   C5 #12        37 37  5 37         0.256       0.000      0.015
 C6   C7   C8   H3 #19        37 37 37  5         0.460       0.000      0.015
 C6   C7   H3   C8 #15        37 37  5 37        -0.461       0.000      0.015
 C8   C7   H3   C6 #13        37 37  5 37         0.460       0.000      0.015
 C7   C8   C9   H4 #20        37 37 37  5         0.342       0.000      0.015
 C7   C8   H4   C9 #16        37 37  5 37        -0.343       0.000      0.015
 C9   C8   H4   C7 #14        37 37  5 37         0.342       0.000      0.015
 C4   C9   C8   H5 #21        37 37 37  5        -0.655       0.000      0.015
 C4   C9   H5   C8 #15        37 37  5 37         0.659       0.000      0.015
 C8   C9   H5   C4 #11        37 37  5 37        -0.649       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0041


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      N1 #4      C2        6   3  43   1     5     -13.177     0.187   0.000   3.600   0.000
 O1   C1 #2      N1 #4      S1        6   3  43  18     0    -157.810     0.642   0.000   4.500   0.000
 O1   C3 #6      C2 #5      N1        6   1   1  43     5     -24.387     1.022   0.200  -0.800   1.500
 O1   C3 #6      C2 #5      H7        6   1   1   5     0    -144.783     0.474  -0.654   1.072   0.279
 O1   C3 #6      C2 #5      H8        6   1   1   5     0      92.166     0.911  -0.654   1.072   0.279
 C1   O1 #1      C3 #6      C2        3   6   1   1     5      18.224     0.296   0.000  -0.200   0.400
 C1   O1 #1      C3 #6      H9        3   6   1   5     0    -101.951    -0.014   0.572   0.000  -0.304
 C1   O1 #1      C3 #6      H10       3   6   1   5     0     139.567    -0.163   0.572   0.000  -0.304
 C1   N1 #4      C2 #5      C3        3  43   1   1     5      22.726     0.204   0.000   0.000   0.297
 C1   N1 #4      C2 #5      H7        3  43   1   5     0     141.911     0.106   0.000   0.000   0.150
 C1   N1 #4      C2 #5      H8        3  43   1   5     0     -93.517     0.089   0.000   0.000   0.150
 C1   N1 #4      S1 #7      O3        3  43  18  32     0    -172.431     0.007   0.653   0.254   0.000
 C1   N1 #4      S1 #7      O4        3  43  18  32     0      56.840     0.683   0.653   0.254   0.000
 C1   N1 #4      S1 #7      N2        3  43  18  43     0     -56.405     0.003   0.000   0.000   0.350
 O2   C1 #2      O1 #1      C3        7   3   6   1     0     176.645     0.018   0.682   7.184  -0.935
 O2   C1 #2      N1 #4      C2        7   3  43   1     0     166.442     0.247   0.000   4.500   0.000
 O2   C1 #2      N1 #4      S1        7   3  43  18     0      21.809    -0.237  -0.880   5.091  -0.129
 N1   C1 #2      O1 #1      C3       43   3   6   1     5      -3.729     0.015   0.000   3.600   0.000
 N1   C2 #5      C3 #6      H9       43   1   1   5     0      93.331     0.176   0.000   0.000   0.300
 N1   C2 #5      C3 #6      H10      43   1   1   5     0    -144.375     0.194   0.000   0.000   0.300
 N1   S1 #7      N2 #10     C4       43  18  43  37     0     -62.528     0.002   0.000   0.000   0.350
 N1   S1 #7      N2 #10     H6       43  18  43  28     0      71.555     0.898   3.011  -1.405   2.038
 C2   N1 #4      S1 #7      O3        1  43  18  32     0      45.616     2.306   1.588   1.499   1.410
 C2   N1 #4      S1 #7      O4        1  43  18  32     0     -85.113     2.876   1.588   1.499   1.410
 C2   N1 #4      S1 #7      N2        1  43  18  43     0     161.641     0.075   0.000   0.000   0.350
 C3   C2 #5      N1 #4      S1        1   1  43  18     0     169.144     0.012   0.000   0.000   0.150
 S1   N1 #4      C2 #5      H7       18  43   1   5     0     -71.671    -0.593   0.357  -0.918   0.000
 S1   N1 #4      C2 #5      H8       18  43   1   5     0      52.902    -0.298   0.357  -0.918   0.000
 S1   N2 #10     C4 #11     C5       18  43  37  37     0     117.289     3.928   0.372   2.284   2.034
 S1   N2 #10     C4 #11     C9       18  43  37  37     0     -63.867     2.130   0.372   2.284   2.034
 O3   S1 #7      N2 #10     C4       32  18  43  37     0      51.832     1.649   0.812   1.513   1.266
 O3   S1 #7      N2 #10     H6       32  18  43  28     0    -174.085     0.005   0.528   0.342   0.000
 O4   S1 #7      N2 #10     C4       32  18  43  37     0    -175.579     0.027   0.812   1.513   1.266
 O4   S1 #7      N2 #10     H6       32  18  43  28     0     -41.496     0.612   0.528   0.342   0.000
 N2   C4 #11     C5 #12     C6       43  37  37  37     0    -179.969     0.000   0.000   7.000   0.000
 N2   C4 #11     C5 #12     H1       43  37  37   5     0      -0.093     0.000   0.000   7.000   0.000
 N2   C4 #11     C9 #16     C8       43  37  37  37     0    -179.993     0.000   0.000   7.000   0.000
 N2   C4 #11     C9 #16     H5       43  37  37   5     0      -0.755     0.001   0.000   7.000   0.000
 C4   C5 #12     C6 #13     C7       37  37  37  37     0      -0.445     0.000   0.000   7.000   0.000
 C4   C5 #12     C6 #13     H2       37  37  37   5     0     179.850     0.000   0.000   7.000   0.000
 C4   C9 #16     C8 #15     C7       37  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 C4   C9 #16     C8 #15     H4       37  37  37   5     0    -179.972     0.000   0.000   7.000   0.000
 C5   C4 #11     N2 #10     H6       37  37  43  28     0     -14.214     1.411   0.000   1.694   1.508
 C5   C4 #11     C9 #16     C8       37  37  37  37     0      -1.156     0.003   0.000   7.000   0.000
 C5   C4 #11     C9 #16     H5       37  37  37   5     0     178.082     0.008   0.000   7.000   0.000
 C5   C6 #13     C7 #14     C8       37  37  37  37     0      -0.293     0.000   0.000   7.000   0.000
 C5   C6 #13     C7 #14     H3       37  37  37   5     0    -179.761     0.000   0.000   7.000   0.000
 C6   C5 #12     C4 #11     C9       37  37  37  37     0       1.168     0.003   0.000   7.000   0.000
 C6   C7 #14     C8 #15     C9       37  37  37  37     0       0.305     0.000   0.000   7.000   0.000
 C6   C7 #14     C8 #15     H4       37  37  37   5     0    -179.299     0.001   0.000   7.000   0.000
 C7   C6 #13     C5 #12     H1       37  37  37   5     0     179.676     0.000   0.000   7.000   0.000
 C7   C8 #15     C9 #16     H5       37  37  37   5     0    -178.827     0.003   0.000   7.000   0.000
 C8   C7 #14     C6 #13     H2       37  37  37   5     0     179.412     0.001   0.000   7.000   0.000
 C9   C4 #11     N2 #10     H6       37  37  43  28     0     164.631     0.350   0.000   1.694   1.508
 C9   C4 #11     C5 #12     H1       37  37  37   5     0    -178.956     0.002   0.000   7.000   0.000
 C9   C8 #15     C7 #14     H3       37  37  37   5     0     179.774     0.000   0.000   7.000   0.000
 H1   C5 #12     C6 #13     H2        5  37  37   5     0      -0.029     0.000   0.000   7.000   0.000
 H2   C6 #13     C7 #14     H3        5  37  37   5     0      -0.057     0.000   0.000   7.000   0.000
 H3   C7 #14     C8 #15     H4        5  37  37   5     0       0.170     0.000   0.000   7.000   0.000
 H4   C8 #15     C9 #16     H5        5  37  37   5     0       0.778     0.001   0.000   7.000   0.000
 H7   C2 #5      C3 #6      H9        5   1   1   5     0     -27.066     0.163   0.284  -1.386   0.314
 H7   C2 #5      C3 #6      H10       5   1   1   5     0      95.228    -1.046   0.284  -1.386   0.314
 H8   C2 #5      C3 #6      H9        5   1   1   5     0    -150.117    -0.169   0.284  -1.386   0.314
 H8   C2 #5      C3 #6      H10       5   1   1   5     0     -27.823     0.141   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    19.3627


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -220.428    18.243    45.271   -27.028  -255.632    16.962

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O2 #3       3.500   -0.051    0.157   -0.208  -14.223  3.747  0.067 
 C3 #6      O2 #3       3.443   -0.039    0.192   -0.231  -11.380  3.747  0.067 
 S1 #7      O1 #1       3.802   -0.133    0.135   -0.269  -43.815  3.807  0.133 
 S1 #7      O2 #3       3.053    0.667    1.716   -1.049  -72.101  3.784  0.130 
 S1 #7      C3 #6       3.858   -0.131    0.193   -0.324   28.126  3.968  0.135 
 O3 #8      C1 #2       3.815   -0.068    0.070   -0.138  -40.058  3.823  0.068 
 O3 #8      C2 #5       2.958    0.626    1.321   -0.695  -19.145  3.795  0.069 
 O3 #8      C3 #6       4.384   -0.043    0.010   -0.053  -13.631  3.795  0.069 
 O4 #9      O1 #1       4.141   -0.048    0.012   -0.060   22.144  3.590  0.076 
 O4 #9      C1 #2       3.084    0.349    0.900   -0.551  -49.395  3.823  0.068 
 O4 #9      O2 #3       3.248   -0.037    0.238   -0.275   37.305  3.559  0.076 
 O4 #9      C2 #5       3.299    0.045    0.388   -0.344  -17.194  3.795  0.069 
 O4 #9      C3 #6       4.385   -0.043    0.010   -0.053  -13.628  3.795  0.069 
 N2 #10     C1 #2       3.099    0.543    1.202   -0.659  -57.249  3.938  0.070 
 N2 #10     O2 #3       2.917    0.571    1.245   -0.674   48.301  3.717  0.070 
 N2 #10     C2 #5       3.956   -0.069    0.061   -0.130  -16.742  3.914  0.070 
 C4 #11     C1 #2       3.623    0.008    0.306   -0.297   17.205  4.095  0.067 
 C4 #11     O2 #3       3.531   -0.018    0.221   -0.239  -10.518  3.916  0.061 
 C4 #11     N1 #4       3.126    0.725    1.459   -0.734  -11.393  4.055  0.068 
 C4 #11     C2 #5       4.374   -0.057    0.027   -0.084    5.313  4.075  0.067 
 C4 #11     O3 #8       3.082    0.586    1.235   -0.649  -10.287  3.955  0.064 
 C4 #11     O4 #9       3.843   -0.062    0.093   -0.155   -8.275  3.955  0.064 
 C5 #12     C1 #2       3.694   -0.020    0.242   -0.262  -12.724  4.095  0.067 
 C5 #12     O2 #3       3.391    0.048    0.359   -0.311    8.252  3.916  0.061 
 C5 #12     N1 #4       3.663   -0.022    0.242   -0.264    9.794  4.055  0.068 
 C5 #12     S1 #7       3.716   -0.051    0.455   -0.506  -15.632  4.100  0.133 
 C5 #12     O3 #8       4.326   -0.051    0.020   -0.071    7.399  3.955  0.064 
 C6 #13     S1 #7       4.899   -0.070    0.013   -0.083  -15.861  4.100  0.133 
 C6 #13     N2 #10      3.719   -0.038    0.201   -0.239    7.502  4.055  0.068 
 C7 #14     N2 #10      4.224   -0.064    0.040   -0.104    8.822  4.055  0.068 
 C7 #14     C4 #11      2.795    3.955    5.806   -1.850   -2.613  4.193  0.068 
 C8 #15     S1 #7       4.583   -0.097    0.031   -0.128  -16.944  4.100  0.133 
 C8 #15     O3 #8       4.256   -0.055    0.025   -0.080    7.519  3.955  0.064 
 C8 #15     N2 #10      3.736   -0.042    0.190   -0.232    7.471  4.055  0.068 
 C8 #15     C5 #12      2.788    4.052    5.933   -1.880    1.974  4.193  0.068 
 C9 #16     C1 #2       4.689   -0.044    0.011   -0.055  -10.051  4.095  0.067 
 C9 #16     N1 #4       3.882   -0.063    0.118   -0.181    9.248  4.055  0.068 
 C9 #16     S1 #7       3.288    0.759    1.876   -1.117  -17.636  4.100  0.133 
 C9 #16     O3 #8       3.041    0.714    1.421   -0.707   10.476  3.955  0.064 
 C9 #16     C6 #13      2.789    4.033    5.908   -1.874    1.973  4.193  0.068 
 H1 #17     C1 #2       3.334   -0.015    0.081   -0.096   14.078  3.633  0.027 
 H1 #17     O2 #3       2.737    0.092    0.327   -0.235  -10.187  3.280  0.036 
 H1 #17     N1 #4       3.699   -0.028    0.018   -0.046   -9.698  3.563  0.030 
 H1 #17     S1 #7       3.920   -0.046    0.021   -0.067   19.772  3.643  0.054 
 H1 #17     N2 #10      2.666    0.477    0.865   -0.388  -10.411  3.563  0.030 
 H1 #17     C7 #14      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H1 #17     C8 #15      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H1 #17     C9 #16      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #18     C4 #11      3.405   -0.005    0.094   -0.099    2.152  3.793  0.025 
 H2 #18     C8 #15      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H2 #18     C9 #16      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H2 #18     H1 #17      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H3 #19     C4 #11      3.882   -0.024    0.018   -0.042    2.521  3.793  0.025 
 H3 #19     C5 #12      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #19     C9 #16      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #19     H2 #18      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H4 #20     C4 #11      3.402   -0.005    0.095   -0.100    2.154  3.793  0.025 
 H4 #20     C5 #12      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4 #20     C6 #13      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #20     H3 #19      2.483    0.052    0.191   -0.138    2.212  2.970  0.022 
 H5 #21     S1 #7       3.169    0.034    0.303   -0.269   24.387  3.643  0.054 
 H5 #21     O3 #8       2.539    0.502    0.932   -0.430  -12.508  3.368  0.034 
 H5 #21     N2 #10      2.706    0.391    0.744   -0.353  -10.260  3.563  0.030 
 H5 #21     C5 #12      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #21     C6 #13      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5 #21     C7 #14      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #21     H4 #20      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H6 #22     C1 #2       2.894    0.012    0.166   -0.154   45.308  3.299  0.033 
 H6 #22     O2 #3       2.332   -0.017    0.034   -0.052  -33.375  2.443  0.019 
 H6 #22     O4 #9       2.613   -0.017    0.010   -0.028  -25.533  2.494  0.019 
 H6 #22     C5 #12      2.568    0.449    0.837   -0.388   -5.993  3.403  0.031 
 H6 #22     C9 #16      3.330   -0.031    0.041   -0.072   -4.642  3.403  0.031 
 H6 #22     H1 #17      2.369    0.035    0.158   -0.123    8.649  2.792  0.021 
 H7 #23     O1 #1       3.268   -0.035    0.044   -0.079    0.000  3.325  0.035 
 H7 #23     C1 #2       3.221    0.002    0.122   -0.120    0.000  3.633  0.027 
 H7 #23     S1 #7       3.051    0.127    0.471   -0.344    0.000  3.643  0.054 
 H7 #23     O3 #8       2.828    0.075    0.290   -0.215    0.000  3.368  0.034 
 H8 #24     O1 #1       2.899    0.019    0.192   -0.172    0.000  3.325  0.035 
 H8 #24     C1 #2       2.880    0.191    0.439   -0.248    0.000  3.633  0.027 
 H8 #24     S1 #7       2.866    0.425    0.939   -0.514    0.000  3.643  0.054 
 H8 #24     O3 #8       3.153   -0.027    0.079   -0.106    0.000  3.368  0.034 
 H8 #24     O4 #9       3.049   -0.012    0.119   -0.132    0.000  3.368  0.034 
 H9 #25     C1 #2       2.854    0.220    0.483   -0.263    0.000  3.633  0.027 
 H9 #25     N1 #4       2.830    0.200    0.465   -0.265    0.000  3.563  0.030 
 H9 #25     H7 #23      2.383    0.122    0.302   -0.180    0.000  2.970  0.022 
 H9 #25     H8 #24      3.038   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H10 #26    C1 #2       3.121    0.030    0.178   -0.147    0.000  3.633  0.027 
 H10 #26    N1 #4       3.195   -0.005    0.116   -0.121    0.000  3.563  0.030 
 H10 #26    H7 #23      2.776   -0.017    0.051   -0.067    0.000  2.970  0.022 
 H10 #26    H8 #24      2.362    0.142    0.333   -0.191    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUWTUM

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           3
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           3
 SUBRING  2 has  2 PI electrons
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        15    S3 #3        15    P1 #4        25
 P2 #5        26    P3 #6        26    C1 #7         1    C2 #8         1
 C3 #9         1    C4 #10        1    C5 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S-P    S2 #2       S      S3 #3       S      P1 #4       PTET
 P2 #5       P      P3 #6       P      C1 #7       CR     C2 #8       CR  
 C3 #9       CR     C4 #10      CR     C5 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.677    S2 #2     -0.342    S3 #3     -0.342    P1 #4      1.173
 P2 #5     -0.073    P3 #6     -0.073    C1 #7      0.000    C2 #8      0.167
 C3 #9      0.167    C4 #10     0.000    C5 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    P1 #4      0.000
 P2 #5      0.000    P3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.55406
 
 Bond Stretching          1.72928
 Angle Bending            6.03543
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.13767
 Bond Torsion
     Rotatable Bonds      0.04558
     Ring Bonds           4.24748
     Total Torsion        4.29306
 Nonbonded
     vdW Repulsion       28.27239
     vdW Attraction     -19.75951
     Net vdW              8.51289
 Electrostatic           11.84574
 
     RMS gradient =  3.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      P1 #4         72   25     0      1.960    1.950    0.010     0.026     3.744
 S2 #2      P1 #4         15   25     0      2.105    2.112   -0.007     0.008     2.319
 S2 #2      P2 #5         15   26     0      2.095    2.106   -0.011     0.020     2.359
 S3 #3      P1 #4         15   25     0      2.105    2.112   -0.007     0.008     2.319
 S3 #3      P3 #6         15   26     0      2.095    2.106   -0.011     0.020     2.359
 P1 #4      C1 #7         25    1     0      1.840    1.810    0.030     0.181     2.980
 P2 #5      P3 #6         26   26     0      2.283    2.279    0.004     0.002     1.414
 P2 #5      C2 #8         26    1     0      1.846    1.830    0.016     0.051     2.790
 P3 #6      C3 #9         26    1     0      1.846    1.830    0.016     0.051     2.790
 C1 #7      C4 #10         1    1     0      1.549    1.508    0.041     0.467     4.258
 C1 #7      H1 #12         1    5     0      1.098    1.093    0.005     0.009     4.766
 C1 #7      H2 #13         1    5     0      1.098    1.093    0.005     0.009     4.766
 C2 #8      C4 #10         1    1     0      1.537    1.508    0.029     0.236     4.258
 C2 #8      H3 #14         1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #8      H4 #15         1    5     0      1.098    1.093    0.005     0.008     4.766
 C3 #9      C4 #10         1    1     0      1.537    1.508    0.029     0.236     4.258
 C3 #9      H5 #16         1    5     0      1.098    1.093    0.005     0.008     4.766
 C3 #9      H6 #17         1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #10     C5 #11         1    1     0      1.544    1.508    0.036     0.373     4.258
 C5 #11     H7 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #11     H8 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #11     H9 #20         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.7293


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P1   S2 #2      P2    25   15   26    0      97.923     96.851      1.072      0.025      1.002
 P1   S3 #3      P3    25   15   26    0      97.923     96.851      1.072      0.025      1.002
 S1   P1 #4      S2    72   25   15    0     116.807    119.729     -2.922      0.178      0.933
 S1   P1 #4      S3    72   25   15    0     116.807    119.729     -2.922      0.178      0.933
 S1   P1 #4      C1    72   25    1    0     109.556    111.306     -1.750      0.066      0.976
 S2   P1 #4      S3    15   25   15    0     102.722    107.673     -4.951      0.619      1.113
 S2   P1 #4      C1    15   25    1    0     104.833    103.431      1.402      0.046      1.074
 S3   P1 #4      C1    15   25    1    0     104.832    103.431      1.401      0.046      1.074
 S2   P2 #5      P3    15   26   26    0     103.883     96.592      7.291      1.158      1.047
 S2   P2 #5      C2    15   26    1    0     100.401    100.260      0.141      0.000      1.141
 P3   P2 #5      C2    26   26    1    0      92.875     92.571      0.304      0.002      0.997
 S3   P3 #6      P2    15   26   26    0     103.883     96.592      7.291      1.158      1.047
 S3   P3 #6      C3    15   26    1    0     100.401    100.260      0.141      0.000      1.141
 P2   P3 #6      C3    26   26    1    0      92.875     92.571      0.304      0.002      0.997
 P1   C1 #7      C4    25    1    1    0     119.392    112.356      7.036      0.829      0.803
 P1   C1 #7      H1    25    1    5    0     106.196    109.486     -3.290      0.118      0.487
 P1   C1 #7      H2    25    1    5    0     106.196    109.486     -3.290      0.118      0.487
 C4   C1 #7      H1     1    1    5    0     108.927    110.549     -1.622      0.037      0.636
 C4   C1 #7      H2     1    1    5    0     108.927    110.549     -1.622      0.037      0.636
 H1   C1 #7      H2     5    1    5    0     106.493    108.836     -2.343      0.063      0.516
 P2   C2 #8      C4    26    1    1    0     110.811    109.879      0.932      0.016      0.833
 P2   C2 #8      H3    26    1    5    0     110.899    111.172     -0.273      0.001      0.466
 P2   C2 #8      H4    26    1    5    0     107.099    111.172     -4.073      0.174      0.466
 C4   C2 #8      H3     1    1    5    0     111.472    110.549      0.923      0.012      0.636
 C4   C2 #8      H4     1    1    5    0     110.024    110.549     -0.525      0.004      0.636
 H3   C2 #8      H4     5    1    5    0     106.344    108.836     -2.492      0.071      0.516
 P3   C3 #9      C4    26    1    1    0     110.811    109.879      0.932      0.016      0.833
 P3   C3 #9      H5    26    1    5    0     107.100    111.172     -4.072      0.174      0.466
 P3   C3 #9      H6    26    1    5    0     110.899    111.172     -0.273      0.001      0.466
 C4   C3 #9      H5     1    1    5    0     110.024    110.549     -0.525      0.004      0.636
 C4   C3 #9      H6     1    1    5    0     111.471    110.549      0.922      0.012      0.636
 H5   C3 #9      H6     5    1    5    0     106.345    108.836     -2.491      0.071      0.516
 C1   C4 #10     C2     1    1    1    0     112.916    109.608      3.308      0.199      0.851
 C1   C4 #10     C3     1    1    1    0     112.916    109.608      3.308      0.199      0.851
 C1   C4 #10     C5     1    1    1    0     107.263    109.608     -2.345      0.104      0.851
 C2   C4 #10     C3     1    1    1    0     106.881    109.608     -2.727      0.141      0.851
 C2   C4 #10     C5     1    1    1    0     108.355    109.608     -1.253      0.030      0.851
 C3   C4 #10     C5     1    1    1    0     108.355    109.608     -1.253      0.030      0.851
 C4   C5 #11     H7     1    1    5    0     111.118    110.549      0.569      0.005      0.636
 C4   C5 #11     H8     1    1    5    0     111.119    110.549      0.570      0.005      0.636
 C4   C5 #11     H9     1    1    5    0     111.468    110.549      0.919      0.012      0.636
 H7   C5 #11     H8     5    1    5    0     107.875    108.836     -0.961      0.011      0.516
 H7   C5 #11     H9     5    1    5    0     107.539    108.836     -1.297      0.019      0.516
 H8   C5 #11     H9     5    1    5    0     107.540    108.836     -1.296      0.019      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.0354


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P1   S2 #2      P2    25   15   26    0      97.923      1.072     -0.007     -0.005      0.250
 P2   S2 #2      P1    26   15   25    0      97.923      1.072     -0.011     -0.007      0.250
 P1   S3 #3      P3    25   15   26    0      97.923      1.072     -0.007     -0.005      0.250
 P3   S3 #3      P1    26   15   25    0      97.923      1.072     -0.011     -0.007      0.250
 S1   P1 #4      S2    72   25   15    0     116.807     -2.922      0.010     -0.018      0.250
 S2   P1 #4      S1    15   25   72    0     116.807     -2.922     -0.007      0.013      0.250
 S1   P1 #4      S3    72   25   15    0     116.807     -2.922      0.010     -0.018      0.250
 S3   P1 #4      S1    15   25   72    0     116.807     -2.922     -0.007      0.013      0.250
 S1   P1 #4      C1    72   25    1    0     109.556     -1.750      0.010     -0.011      0.250
 C1   P1 #4      S1     1   25   72    0     109.556     -1.750      0.030     -0.033      0.250
 S2   P1 #4      S3    15   25   15    0     102.722     -4.951     -0.007      0.021      0.250
 S3   P1 #4      S2    15   25   15    0     102.722     -4.951     -0.007      0.021      0.250
 S2   P1 #4      C1    15   25    1    0     104.833      1.402     -0.007     -0.006      0.250
 C1   P1 #4      S2     1   25   15    0     104.833      1.402      0.030      0.026      0.250
 S3   P1 #4      C1    15   25    1    0     104.832      1.401     -0.007     -0.006      0.250
 C1   P1 #4      S3     1   25   15    0     104.832      1.401      0.030      0.026      0.250
 S2   P2 #5      P3    15   26   26    0     103.883      7.291     -0.011     -0.050      0.250
 P3   P2 #5      S2    26   26   15    0     103.883      7.291      0.004      0.020      0.250
 S2   P2 #5      C2    15   26    1    0     100.401      0.141     -0.011     -0.001      0.250
 C2   P2 #5      S2     1   26   15    0     100.401      0.141      0.016      0.001      0.250
 P3   P2 #5      C2    26   26    1    0      92.875      0.304      0.004      0.001      0.250
 C2   P2 #5      P3     1   26   26    0      92.875      0.304      0.016      0.003      0.250
 S3   P3 #6      P2    15   26   26    0     103.883      7.291     -0.011     -0.050      0.250
 P2   P3 #6      S3    26   26   15    0     103.883      7.291      0.004      0.020      0.250
 S3   P3 #6      C3    15   26    1    0     100.401      0.141     -0.011     -0.001      0.250
 C3   P3 #6      S3     1   26   15    0     100.401      0.141      0.016      0.001      0.250
 P2   P3 #6      C3    26   26    1    0      92.875      0.304      0.004      0.001      0.250
 C3   P3 #6      P2     1   26   26    0      92.875      0.304      0.016      0.003      0.250
 P1   C1 #7      C4    25    1    1    0     119.392      7.036      0.030      0.264      0.500
 C4   C1 #7      P1     1    1   25    0     119.392      7.036      0.041      0.216      0.300
 P1   C1 #7      H1    25    1    5    0     106.196     -3.290      0.030     -0.086      0.350
 H1   C1 #7      P1     5    1   25    0     106.196     -3.290      0.005     -0.002      0.050
 P1   C1 #7      H2    25    1    5    0     106.196     -3.290      0.030     -0.086      0.350
 H2   C1 #7      P1     5    1   25    0     106.196     -3.290      0.005     -0.002      0.050
 C4   C1 #7      H1     1    1    5    0     108.927     -1.622      0.041     -0.038      0.227
 H1   C1 #7      C4     5    1    1    0     108.927     -1.622      0.005     -0.001      0.070
 C4   C1 #7      H2     1    1    5    0     108.927     -1.622      0.041     -0.038      0.227
 H2   C1 #7      C4     5    1    1    0     108.927     -1.622      0.005     -0.001      0.070
 H1   C1 #7      H2     5    1    5    0     106.493     -2.343      0.005     -0.003      0.115
 H2   C1 #7      H1     5    1    5    0     106.493     -2.343      0.005     -0.003      0.115
 P2   C2 #8      C4    26    1    1    0     110.811      0.932      0.016      0.019      0.500
 C4   C2 #8      P2     1    1   26    0     110.811      0.932      0.029      0.020      0.300
 P2   C2 #8      H3    26    1    5    0     110.899     -0.273      0.016     -0.004      0.350
 H3   C2 #8      P2     5    1   26    0     110.899     -0.273      0.003      0.000      0.050
 P2   C2 #8      H4    26    1    5    0     107.099     -4.073      0.016     -0.058      0.350
 H4   C2 #8      P2     5    1   26    0     107.099     -4.073      0.005     -0.002      0.050
 C4   C2 #8      H3     1    1    5    0     111.472      0.923      0.029      0.015      0.227
 H3   C2 #8      C4     5    1    1    0     111.472      0.923      0.003      0.001      0.070
 C4   C2 #8      H4     1    1    5    0     110.024     -0.525      0.029     -0.009      0.227
 H4   C2 #8      C4     5    1    1    0     110.024     -0.525      0.005      0.000      0.070
 H3   C2 #8      H4     5    1    5    0     106.344     -2.492      0.003     -0.002      0.115
 H4   C2 #8      H3     5    1    5    0     106.344     -2.492      0.005     -0.003      0.115
 P3   C3 #9      C4    26    1    1    0     110.811      0.932      0.016      0.019      0.500
 C4   C3 #9      P3     1    1   26    0     110.811      0.932      0.029      0.020      0.300
 P3   C3 #9      H5    26    1    5    0     107.100     -4.072      0.016     -0.058      0.350
 H5   C3 #9      P3     5    1   26    0     107.100     -4.072      0.005     -0.002      0.050
 P3   C3 #9      H6    26    1    5    0     110.899     -0.273      0.016     -0.004      0.350
 H6   C3 #9      P3     5    1   26    0     110.899     -0.273      0.003      0.000      0.050
 C4   C3 #9      H5     1    1    5    0     110.024     -0.525      0.029     -0.009      0.227
 H5   C3 #9      C4     5    1    1    0     110.024     -0.525      0.005      0.000      0.070
 C4   C3 #9      H6     1    1    5    0     111.471      0.922      0.029      0.015      0.227
 H6   C3 #9      C4     5    1    1    0     111.471      0.922      0.003      0.001      0.070
 H5   C3 #9      H6     5    1    5    0     106.345     -2.491      0.005     -0.003      0.115
 H6   C3 #9      H5     5    1    5    0     106.345     -2.491      0.003     -0.002      0.115
 C1   C4 #10     C2     1    1    1    0     112.916      3.308      0.041      0.070      0.206
 C2   C4 #10     C1     1    1    1    0     112.916      3.308      0.029      0.049      0.206
 C1   C4 #10     C3     1    1    1    0     112.916      3.308      0.041      0.070      0.206
 C3   C4 #10     C1     1    1    1    0     112.916      3.308      0.029      0.049      0.206
 C1   C4 #10     C5     1    1    1    0     107.263     -2.345      0.041     -0.049      0.206
 C5   C4 #10     C1     1    1    1    0     107.263     -2.345      0.036     -0.044      0.206
 C2   C4 #10     C3     1    1    1    0     106.881     -2.727      0.029     -0.040      0.206
 C3   C4 #10     C2     1    1    1    0     106.881     -2.727      0.029     -0.040      0.206
 C2   C4 #10     C5     1    1    1    0     108.355     -1.253      0.029     -0.019      0.206
 C5   C4 #10     C2     1    1    1    0     108.355     -1.253      0.036     -0.023      0.206
 C3   C4 #10     C5     1    1    1    0     108.355     -1.253      0.029     -0.019      0.206
 C5   C4 #10     C3     1    1    1    0     108.355     -1.253      0.036     -0.023      0.206
 C4   C5 #11     H7     1    1    5    0     111.118      0.569      0.036      0.012      0.227
 H7   C5 #11     C4     5    1    1    0     111.118      0.569      0.003      0.000      0.070
 C4   C5 #11     H8     1    1    5    0     111.119      0.570      0.036      0.012      0.227
 H8   C5 #11     C4     5    1    1    0     111.119      0.570      0.003      0.000      0.070
 C4   C5 #11     H9     1    1    5    0     111.468      0.919      0.036      0.019      0.227
 H9   C5 #11     C4     5    1    1    0     111.468      0.919      0.003      0.000      0.070
 H7   C5 #11     H8     5    1    5    0     107.875     -0.961      0.003     -0.001      0.115
 H8   C5 #11     H7     5    1    5    0     107.875     -0.961      0.003     -0.001      0.115
 H7   C5 #11     H9     5    1    5    0     107.539     -1.297      0.003     -0.001      0.115
 H9   C5 #11     H7     5    1    5    0     107.539     -1.297      0.003     -0.001      0.115
 H8   C5 #11     H9     5    1    5    0     107.540     -1.296      0.003     -0.001      0.115
 H9   C5 #11     H8     5    1    5    0     107.540     -1.296      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1377


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   P2   P3   C2 #8         15 26 26  1        78.194       0.000      0.000
 S2   P2   C2   P3 #6         15 26  1 26       -75.044       0.000      0.000
 P3   P2   C2   S2 #2         26 26  1 15        72.073       0.000      0.000
 S3   P3   P2   C3 #9         15 26 26  1       -78.194       0.000      0.000
 S3   P3   C3   P2 #5         15 26  1 26        75.044       0.000      0.000
 P2   P3   C3   S3 #3         26 26  1 15       -72.073       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   P1 #4      S2 #2      P2       72  25  15  26     0     174.994     0.006   0.000   0.000   0.358
 S1   P1 #4      S3 #3      P3       72  25  15  26     0    -174.994     0.006   0.000   0.000   0.358
 S1   P1 #4      C1 #7      C4       72  25   1   1     0    -180.000     0.000   0.000   0.000   0.300
 S1   P1 #4      C1 #7      H1       72  25   1   5     0      56.546     0.002   0.000   0.000   0.243
 S1   P1 #4      C1 #7      H2       72  25   1   5     0     -56.545     0.002   0.000   0.000   0.243
 S2   P1 #4      S3 #3      P3       15  25  15  26     0      55.802     0.004   0.000   0.000   0.358
 S2   P1 #4      C1 #7      C4       15  25   1   1     0     -53.903     0.008   0.000   0.000   0.300
 S2   P1 #4      C1 #7      H1       15  25   1   5     0    -177.357     0.001   0.000   0.000   0.300
 S2   P1 #4      C1 #7      H2       15  25   1   5     0      69.551     0.018   0.000   0.000   0.300
 S2   P2 #5      P3 #6      S3       15  26  26  15     0       0.000     0.600   0.000   0.000   0.600
 S2   P2 #5      P3 #6      C3       15  26  26   1     0    -101.456     0.469   0.000   0.000   0.600
 S2   P2 #5      C2 #8      C4       15  26   1   1     0      76.262     0.077   0.000   0.000   0.450
 S2   P2 #5      C2 #8      H3       15  26   1   5     0     -48.092     0.042   0.000   0.000   0.450
 S2   P2 #5      C2 #8      H4       15  26   1   5     0    -163.726     0.077   0.000   0.000   0.450
 S3   P1 #4      S2 #2      P2       15  25  15  26     0     -55.802     0.004   0.000   0.000   0.358
 S3   P1 #4      C1 #7      C4       15  25   1   1     0      53.903     0.008   0.000   0.000   0.300
 S3   P1 #4      C1 #7      H1       15  25   1   5     0     -69.551     0.018   0.000   0.000   0.300
 S3   P1 #4      C1 #7      H2       15  25   1   5     0     177.357     0.001   0.000   0.000   0.300
 S3   P3 #6      P2 #5      C2       15  26  26   1     0     101.456     0.469   0.000   0.000   0.600
 S3   P3 #6      C3 #9      C4       15  26   1   1     0     -76.261     0.077   0.000   0.000   0.450
 S3   P3 #6      C3 #9      H5       15  26   1   5     0     163.727     0.077   0.000   0.000   0.450
 S3   P3 #6      C3 #9      H6       15  26   1   5     0      48.092     0.042   0.000   0.000   0.450
 P1   S2 #2      P2 #5      P3       25  15  26  26     0      32.140     0.238   0.000   0.000   0.537
 P1   S2 #2      P2 #5      C2       25  15  26   1     0     -63.478     0.004   0.000   0.000   0.537
 P1   S3 #3      P3 #6      P2       25  15  26  26     0     -32.140     0.238   0.000   0.000   0.537
 P1   S3 #3      P3 #6      C3       25  15  26   1     0      63.478     0.004   0.000   0.000   0.537
 P1   C1 #7      C4 #10     C2       25   1   1   1     0      60.699     0.000   0.000   0.000   0.300
 P1   C1 #7      C4 #10     C3       25   1   1   1     0     -60.700     0.000   0.000   0.000   0.300
 P1   C1 #7      C4 #10     C5       25   1   1   1     0     180.000     0.000   0.000   0.000   0.300
 P2   S2 #2      P1 #4      C1       26  15  25   1     0      53.544     0.010   0.000   0.000   0.358
 P2   P3 #6      C3 #9      C4       26  26   1   1     5      28.422     0.204   0.000   0.000   0.376
 P2   P3 #6      C3 #9      H5       26  26   1   5     0     -91.591     0.244   0.000   0.000   0.450
 P2   P3 #6      C3 #9      H6       26  26   1   5     0     152.774     0.192   0.000   0.000   0.450
 P2   C2 #8      C4 #10     C1       26   1   1   1     0     -71.812     0.028   0.000   0.000   0.300
 P2   C2 #8      C4 #10     C3       26   1   1   1     5      52.943    -0.299   0.200  -0.800   1.500
 P2   C2 #8      C4 #10     C5       26   1   1   1     0     169.520     0.022   0.000   0.000   0.300
 P3   S3 #3      P1 #4      C1       26  15  25   1     0     -53.544     0.010   0.000   0.000   0.358
 P3   P2 #5      C2 #8      C4       26  26   1   1     5     -28.421     0.204   0.000   0.000   0.376
 P3   P2 #5      C2 #8      H3       26  26   1   5     0    -152.775     0.192   0.000   0.000   0.450
 P3   P2 #5      C2 #8      H4       26  26   1   5     0      91.590     0.244   0.000   0.000   0.450
 P3   C3 #9      C4 #10     C1       26   1   1   1     0      71.812     0.028   0.000   0.000   0.300
 P3   C3 #9      C4 #10     C2       26   1   1   1     5     -52.943    -0.299   0.200  -0.800   1.500
 P3   C3 #9      C4 #10     C5       26   1   1   1     0    -169.520     0.022   0.000   0.000   0.300
 C1   C4 #10     C2 #8      H3        1   1   1   5     0      52.215     0.133   0.639  -0.630   0.264
 C1   C4 #10     C2 #8      H4        1   1   1   5     0     169.938     0.004   0.639  -0.630   0.264
 C1   C4 #10     C3 #9      H5        1   1   1   5     0    -169.938     0.004   0.639  -0.630   0.264
 C1   C4 #10     C3 #9      H6        1   1   1   5     0     -52.214     0.133   0.639  -0.630   0.264
 C1   C4 #10     C5 #11     H7        1   1   1   5     0      60.064     0.006   0.639  -0.630   0.264
 C1   C4 #10     C5 #11     H8        1   1   1   5     0     -60.063     0.006   0.639  -0.630   0.264
 C1   C4 #10     C5 #11     H9        1   1   1   5     0     179.999     0.000   0.639  -0.630   0.264
 C2   P2 #5      P3 #6      C3        1  26  26   1     5       0.000     0.600   0.000   0.000   0.600
 C2   C4 #10     C1 #7      H1        1   1   1   5     0    -177.189     0.000   0.639  -0.630   0.264
 C2   C4 #10     C1 #7      H2        1   1   1   5     0     -61.412    -0.013   0.639  -0.630   0.264
 C2   C4 #10     C3 #9      H5        1   1   1   5     0      65.307    -0.062   0.639  -0.630   0.264
 C2   C4 #10     C3 #9      H6        1   1   1   5     0    -176.969     0.000   0.639  -0.630   0.264
 C2   C4 #10     C5 #11     H7        1   1   1   5     0    -177.747     0.000   0.639  -0.630   0.264
 C2   C4 #10     C5 #11     H8        1   1   1   5     0      62.126    -0.023   0.639  -0.630   0.264
 C2   C4 #10     C5 #11     H9        1   1   1   5     0     -57.812     0.039   0.639  -0.630   0.264
 C3   C4 #10     C1 #7      H1        1   1   1   5     0      61.412    -0.013   0.639  -0.630   0.264
 C3   C4 #10     C1 #7      H2        1   1   1   5     0     177.188     0.000   0.639  -0.630   0.264
 C3   C4 #10     C2 #8      H3        1   1   1   5     0     176.970     0.000   0.639  -0.630   0.264
 C3   C4 #10     C2 #8      H4        1   1   1   5     0     -65.307    -0.062   0.639  -0.630   0.264
 C3   C4 #10     C5 #11     H7        1   1   1   5     0     -62.125    -0.023   0.639  -0.630   0.264
 C3   C4 #10     C5 #11     H8        1   1   1   5     0     177.748     0.000   0.639  -0.630   0.264
 C3   C4 #10     C5 #11     H9        1   1   1   5     0      57.810     0.039   0.639  -0.630   0.264
 C5   C4 #10     C1 #7      H1        1   1   1   5     0     -57.888     0.038   0.639  -0.630   0.264
 C5   C4 #10     C1 #7      H2        1   1   1   5     0      57.888     0.038   0.639  -0.630   0.264
 C5   C4 #10     C2 #8      H3        1   1   1   5     0     -66.452    -0.075   0.639  -0.630   0.264
 C5   C4 #10     C2 #8      H4        1   1   1   5     0      51.271     0.150   0.639  -0.630   0.264
 C5   C4 #10     C3 #9      H5        1   1   1   5     0     -51.270     0.150   0.639  -0.630   0.264
 C5   C4 #10     C3 #9      H6        1   1   1   5     0      66.453    -0.075   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     4.2931


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    20.404     8.513    28.272   -19.760    11.846     0.046

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 P2 #5      S1 #1       5.034   -0.216    0.090   -0.306    2.419  4.636  0.263 
 P3 #6      S1 #1       5.034   -0.216    0.090   -0.306    2.419  4.636  0.263 
 C1 #7      P2 #5       3.360    1.077    2.276   -1.199    0.000  4.310  0.119 
 C1 #7      P3 #6       3.360    1.077    2.276   -1.199    0.000  4.310  0.119 
 C2 #8      S1 #1       5.164   -0.067    0.014   -0.081   -7.200  4.393  0.117 
 C2 #8      S3 #3       4.161   -0.128    0.136   -0.264   -3.376  4.180  0.128 
 C2 #8      P1 #4       3.414    0.003    0.569   -0.566   14.080  3.842  0.131 
 C3 #9      S1 #1       5.164   -0.067    0.014   -0.081   -7.200  4.393  0.117 
 C3 #9      S2 #2       4.161   -0.128    0.136   -0.264   -3.376  4.180  0.128 
 C3 #9      P1 #4       3.414    0.003    0.569   -0.566   14.080  3.842  0.131 
 C4 #10     S1 #1       4.562   -0.111    0.072   -0.182    0.000  4.393  0.117 
 C4 #10     S2 #2       3.547    0.211    0.957   -0.746    0.000  4.180  0.128 
 C4 #10     S3 #3       3.547    0.211    0.957   -0.746    0.000  4.180  0.128 
 C5 #11     S2 #2       4.934   -0.072    0.015   -0.086    0.000  4.180  0.128 
 C5 #11     S3 #3       4.934   -0.072    0.015   -0.086    0.000  4.180  0.128 
 C5 #11     P1 #4       4.236   -0.101    0.037   -0.138    0.000  3.842  0.131 
 C5 #11     P2 #5       4.156   -0.113    0.189   -0.302    0.000  4.310  0.119 
 C5 #11     P3 #6       4.156   -0.113    0.189   -0.302    0.000  4.310  0.119 
 H1 #12     S1 #1       3.198    0.447    0.873   -0.426    0.000  4.182  0.037 
 H1 #12     S2 #2       4.093   -0.042    0.026   -0.068    0.000  3.929  0.044 
 H1 #12     S3 #3       3.311    0.089    0.360   -0.271    0.000  3.929  0.044 
 H1 #12     P2 #5       4.318   -0.035    0.019   -0.055    0.000  4.087  0.039 
 H1 #12     P3 #6       3.825   -0.030    0.090   -0.121    0.000  4.087  0.039 
 H1 #12     C2 #8       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H1 #12     C3 #9       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H1 #12     C5 #11      2.685    0.468    0.842   -0.374    0.000  3.599  0.028 
 H2 #13     S1 #1       3.198    0.447    0.873   -0.426    0.000  4.182  0.037 
 H2 #13     S2 #2       3.311    0.089    0.360   -0.271    0.000  3.929  0.044 
 H2 #13     S3 #3       4.093   -0.042    0.026   -0.068    0.000  3.929  0.044 
 H2 #13     P2 #5       3.825   -0.030    0.090   -0.121    0.000  4.087  0.039 
 H2 #13     P3 #6       4.318   -0.035    0.019   -0.055    0.000  4.087  0.039 
 H2 #13     C2 #8       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H2 #13     C3 #9       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H2 #13     C5 #11      2.685    0.468    0.842   -0.374    0.000  3.599  0.028 
 H3 #14     S2 #2       3.052    0.423    0.881   -0.457    0.000  3.929  0.044 
 H3 #14     P1 #4       3.650   -0.054    0.029   -0.084    0.000  3.449  0.061 
 H3 #14     P3 #6       3.992   -0.038    0.053   -0.091    0.000  4.087  0.039 
 H3 #14     C1 #7       2.784    0.285    0.582   -0.297    0.000  3.599  0.028 
 H3 #14     C3 #9       3.447   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H3 #14     C5 #11      2.805    0.254    0.536   -0.282    0.000  3.599  0.028 
 H3 #14     H2 #13      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H4 #15     S2 #2       3.998   -0.044    0.036   -0.079    0.000  3.929  0.044 
 H4 #15     P3 #6       3.413    0.098    0.351   -0.253    0.000  4.087  0.039 
 H4 #15     C1 #7       3.510   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H4 #15     C3 #9       2.743    0.352    0.679   -0.327    0.000  3.599  0.028 
 H4 #15     C5 #11      2.660    0.528    0.926   -0.397    0.000  3.599  0.028 
 H5 #16     S3 #3       3.998   -0.044    0.036   -0.079    0.000  3.929  0.044 
 H5 #16     P2 #5       3.413    0.098    0.351   -0.253    0.000  4.087  0.039 
 H5 #16     C1 #7       3.510   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H5 #16     C2 #8       2.743    0.352    0.679   -0.326    0.000  3.599  0.028 
 H5 #16     C5 #11      2.660    0.528    0.926   -0.397    0.000  3.599  0.028 
 H5 #16     H4 #15      2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H6 #17     S3 #3       3.052    0.423    0.881   -0.457    0.000  3.929  0.044 
 H6 #17     P1 #4       3.650   -0.054    0.029   -0.084    0.000  3.449  0.061 
 H6 #17     P2 #5       3.992   -0.038    0.053   -0.091    0.000  4.087  0.039 
 H6 #17     C1 #7       2.784    0.285    0.582   -0.297    0.000  3.599  0.028 
 H6 #17     C2 #8       3.447   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H6 #17     C5 #11      2.805    0.254    0.536   -0.282    0.000  3.599  0.028 
 H6 #17     H1 #12      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H7 #18     C1 #7       2.734    0.368    0.700   -0.333    0.000  3.599  0.028 
 H7 #18     C2 #8       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H7 #18     C3 #9       2.766    0.313    0.623   -0.310    0.000  3.599  0.028 
 H7 #18     H1 #12      2.465    0.062    0.207   -0.145    0.000  2.970  0.022 
 H7 #18     H2 #13      3.032   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H7 #18     H5 #16      3.002   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H7 #18     H6 #17      2.626    0.003    0.099   -0.096    0.000  2.970  0.022 
 H8 #19     C1 #7       2.734    0.367    0.700   -0.333    0.000  3.599  0.028 
 H8 #19     C2 #8       2.766    0.313    0.623   -0.310    0.000  3.599  0.028 
 H8 #19     C3 #9       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H8 #19     H1 #12      3.032   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H8 #19     H2 #13      2.465    0.062    0.207   -0.145    0.000  2.970  0.022 
 H8 #19     H3 #14      2.626    0.003    0.099   -0.096    0.000  2.970  0.022 
 H8 #19     H4 #15      3.002   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H9 #20     P2 #5       4.398   -0.033    0.015   -0.048    0.000  4.087  0.039 
 H9 #20     P3 #6       4.398   -0.033    0.015   -0.048    0.000  4.087  0.039 
 H9 #20     C1 #7       3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H9 #20     C2 #8       2.736    0.365    0.697   -0.332    0.000  3.599  0.028 
 H9 #20     C3 #9       2.736    0.365    0.697   -0.332    0.000  3.599  0.028 
 H9 #20     H4 #15      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H9 #20     H5 #16      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUXXAX
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    P1 #2        25    O1 #3        32    O2 #4        32
 O3 #5        32    C1 #6         1    C2 #7         1    N1 #8        34
 C3 #9         1    C4 #10        1    C5 #11        1    N2 #12       34
 H1 #13       36    H2 #14       36    H3 #15       36    H4 #16       36
 H5 #17       36    H12 #18       5    H13 #19       5    H14 #20       5
 H15 #21       5    H16 #22       5    H17 #23       5    H18 #24       5
 H19 #25       5    H20 #26       5    H21 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      P1 #2       PO3    O1 #3       O3P    O2 #4       O3P 
 O3 #5       O3P    C1 #6       CR     C2 #7       CR     N1 #8       NR+ 
 C3 #9       CR     C4 #10      CR     C5 #11      CR     N2 #12      NR+ 
 H1 #13      HNR+   H2 #14      HNR+   H3 #15      HNR+   H4 #16      HNR+
 H5 #17      HNR+   H12 #18     HC     H13 #19     HC     H14 #20     HC  
 H15 #21     HC     H16 #22     HC     H17 #23     HC     H18 #24     HC  
 H19 #25     HC     H20 #26     HC     H21 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.478    P1 #2      1.348    O1 #3     -1.033    O2 #4     -1.033
 O3 #5     -1.033    C1 #6      0.230    C2 #7      0.503    N1 #8     -0.906
 C3 #9      0.503    C4 #10     0.000    C5 #11     0.503    N2 #12    -0.853
 H1 #13     0.450    H2 #14     0.450    H3 #15     0.450    H4 #16     0.450
 H5 #17     0.450    H12 #18    0.000    H13 #19    0.000    H14 #20    0.000
 H15 #21    0.000    H16 #22    0.000    H17 #23    0.000    H18 #24    0.000
 H19 #25    0.000    H20 #26    0.000    H21 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    P1 #2      0.000    O1 #3     -0.667    O2 #4     -0.667
 O3 #5     -0.667    C1 #6      0.000    C2 #7      0.000    N1 #8      1.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    N2 #12     1.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H12 #18    0.000    H13 #19    0.000    H14 #20    0.000
 H15 #21    0.000    H16 #22    0.000    H17 #23    0.000    H18 #24    0.000
 H19 #25    0.000    H20 #26    0.000    H21 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -360.41364
 
 Bond Stretching          4.15245
 Angle Bending           32.31814
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.55922
 Bond Torsion
     Rotatable Bonds     -2.76445
     Ring Bonds           0.00000
     Total Torsion       -2.76445
 Nonbonded
     vdW Repulsion       89.70661
     vdW Attraction     -41.55004
     Net vdW             48.15657
 Electrostatic         -440.71713
 
     RMS gradient =  6.12E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      P1 #2         15   25     0      2.073    2.112   -0.039     0.270     2.319
 S1 #1      C1 #6         15    1     0      1.817    1.805    0.012     0.029     2.893
 P1 #2      O1 #3         25   32     0      1.534    1.510    0.024     0.331     8.296
 P1 #2      O2 #4         25   32     0      1.532    1.510    0.022     0.266     8.296
 P1 #2      O3 #5         25   32     0      1.487    1.510   -0.023     0.331     8.296
 C1 #6      C2 #7          1    1     0      1.540    1.508    0.032     0.286     4.258
 C1 #6      H12 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #6      H13 #19        1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #7      N1 #8          1   34     0      1.475    1.480   -0.005     0.006     3.844
 C2 #7      H14 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #7      H15 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 N1 #8      C3 #9         34    1     0      1.457    1.480   -0.023     0.160     3.844
 N1 #8      H1 #13        34   36     0      1.062    1.028    0.034     0.489     6.163
 N1 #8      H2 #14        34   36     0      1.061    1.028    0.033     0.460     6.163
 C3 #9      C4 #10         1    1     0      1.535    1.508    0.027     0.208     4.258
 C3 #9      H16 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #9      H17 #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #10     C5 #11         1    1     0      1.532    1.508    0.024     0.171     4.258
 C4 #10     H18 #24        1    5     0      1.098    1.093    0.005     0.009     4.766
 C4 #10     H19 #25        1    5     0      1.098    1.093    0.005     0.007     4.766
 C5 #11     N2 #12         1   34     0      1.451    1.480   -0.029     0.249     3.844
 C5 #11     H20 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #11     H21 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 N2 #12     H3 #15        34   36     0      1.022    1.028   -0.006     0.016     6.163
 N2 #12     H4 #16        34   36     0      1.059    1.028    0.031     0.393     6.163
 N2 #12     H5 #17        34   36     0      1.061    1.028    0.033     0.463     6.163

      TOTAL BOND STRAIN ENERGY =     4.1525


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P1   S1 #1      C1    25   15    1    0     104.717    104.732     -0.015      0.000      0.967
 S1   P1 #2      O1    15   25   32    0     103.347    107.964     -4.617      0.602      1.248
 S1   P1 #2      O2    15   25   32    0     105.448    107.964     -2.516      0.176      1.248
 S1   P1 #2      O3    15   25   32    0     112.623    107.964      4.659      0.575      1.248
 O1   P1 #2      O2    32   25   32    0     101.853    122.857    -21.004     13.840      1.248
 O1   P1 #2      O3    32   25   32    0     115.707    122.857     -7.150      1.469      1.248
 O2   P1 #2      O3    32   25   32    0     116.353    122.857     -6.504      1.210      1.248
 S1   C1 #6      C2    15    1    1    0     115.805    107.397      8.408      1.084      0.743
 S1   C1 #6      H12   15    1    5    0     107.470    109.609     -2.139      0.059      0.576
 S1   C1 #6      H13   15    1    5    0     107.931    109.609     -1.678      0.036      0.576
 C2   C1 #6      H12    1    1    5    0     108.737    110.549     -1.812      0.046      0.636
 C2   C1 #6      H13    1    1    5    0     109.672    110.549     -0.877      0.011      0.636
 H12  C1 #6      H13    5    1    5    0     106.854    108.836     -1.982      0.045      0.516
 C1   C2 #7      N1     1    1   34    0     111.917    106.493      5.424      0.732      1.179
 C1   C2 #7      H14    1    1    5    0     112.029    110.549      1.480      0.030      0.636
 C1   C2 #7      H15    1    1    5    0     109.167    110.549     -1.382      0.027      0.636
 N1   C2 #7      H14   34    1    5    0     107.524    106.224      1.300      0.032      0.872
 N1   C2 #7      H15   34    1    5    0     107.284    106.224      1.060      0.021      0.872
 H14  C2 #7      H15    5    1    5    0     108.761    108.836     -0.075      0.000      0.516
 C2   N1 #8      C3     1   34    1    0     123.661    112.251     11.410      2.264      0.862
 C2   N1 #8      H1     1   34   36    0     108.163    111.206     -3.043      0.119      0.576
 C2   N1 #8      H2     1   34   36    0     104.709    111.206     -6.497      0.557      0.576
 C3   N1 #8      H1     1   34   36    0     112.240    111.206      1.034      0.013      0.576
 C3   N1 #8      H2     1   34   36    0     108.458    111.206     -2.748      0.097      0.576
 H1   N1 #8      H2    36   34   36    0      95.693    107.787    -12.094      2.010      0.578
 N1   C3 #9      C4    34    1    1    0     111.720    106.493      5.227      0.680      1.179
 N1   C3 #9      H16   34    1    5    0     107.137    106.224      0.913      0.016      0.872
 N1   C3 #9      H17   34    1    5    0     107.991    106.224      1.767      0.059      0.872
 C4   C3 #9      H16    1    1    5    0     108.996    110.549     -1.553      0.034      0.636
 C4   C3 #9      H17    1    1    5    0     112.027    110.549      1.478      0.030      0.636
 H16  C3 #9      H17    5    1    5    0     108.814    108.836     -0.022      0.000      0.516
 C3   C4 #10     C5     1    1    1    0     117.922    109.608      8.314      1.215      0.851
 C3   C4 #10     H18    1    1    5    0     106.322    110.549     -4.227      0.256      0.636
 C3   C4 #10     H19    1    1    5    0     109.883    110.549     -0.666      0.006      0.636
 C5   C4 #10     H18    1    1    5    0     106.427    110.549     -4.122      0.244      0.636
 C5   C4 #10     H19    1    1    5    0     109.814    110.549     -0.735      0.008      0.636
 H18  C4 #10     H19    5    1    5    0     105.672    108.836     -3.164      0.116      0.516
 C4   C5 #11     N2     1    1   34    0     113.440    106.493      6.947      1.187      1.179
 C4   C5 #11     H20    1    1    5    0     111.941    110.549      1.392      0.027      0.636
 C4   C5 #11     H21    1    1    5    0     109.121    110.549     -1.428      0.029      0.636
 N2   C5 #11     H20   34    1    5    0     107.774    106.224      1.550      0.045      0.872
 N2   C5 #11     H21   34    1    5    0     105.915    106.224     -0.309      0.002      0.872
 H20  C5 #11     H21    5    1    5    0     108.372    108.836     -0.464      0.002      0.516
 C5   N2 #12     H3     1   34   36    0     120.887    111.206      9.681      1.104      0.576
 C5   N2 #12     H4     1   34   36    0     115.638    111.206      4.432      0.240      0.576
 C5   N2 #12     H5     1   34   36    0     111.062    111.206     -0.144      0.000      0.576
 H3   N2 #12     H4    36   34   36    0     105.936    107.787     -1.851      0.044      0.578
 H3   N2 #12     H5    36   34   36    0     103.219    107.787     -4.568      0.273      0.578
 H4   N2 #12     H5    36   34   36    0      96.802    107.787    -10.985      1.646      0.578

     TOTAL ANGLE STRAIN ENERGY =    32.3181


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P1   S1 #1      C1    25   15    1    0     104.717     -0.015     -0.039      0.000      0.250
 C1   S1 #1      P1     1   15   25    0     104.717     -0.015      0.012      0.000      0.250
 S1   P1 #2      O1    15   25   32    0     103.347     -4.617     -0.039      0.112      0.250
 O1   P1 #2      S1    32   25   15    0     103.347     -4.617      0.024     -0.070      0.250
 S1   P1 #2      O2    15   25   32    0     105.448     -2.516     -0.039      0.061      0.250
 O2   P1 #2      S1    32   25   15    0     105.448     -2.516      0.022     -0.034      0.250
 S1   P1 #2      O3    15   25   32    0     112.623      4.659     -0.039     -0.113      0.250
 O3   P1 #2      S1    32   25   15    0     112.623      4.659     -0.023     -0.067      0.250
 O1   P1 #2      O2    32   25   32    0     101.853    -21.004      0.024     -0.382      0.300
 O2   P1 #2      O1    32   25   32    0     101.853    -21.004      0.022     -0.341      0.300
 O1   P1 #2      O3    32   25   32    0     115.707     -7.150      0.024     -0.130      0.300
 O3   P1 #2      O1    32   25   32    0     115.707     -7.150     -0.023      0.124      0.300
 O2   P1 #2      O3    32   25   32    0     116.353     -6.504      0.022     -0.106      0.300
 O3   P1 #2      O2    32   25   32    0     116.353     -6.504     -0.023      0.113      0.300
 S1   C1 #6      C2    15    1    1    0     115.805      8.408      0.012      0.054      0.217
 C2   C1 #6      S1     1    1   15    0     115.805      8.408      0.032      0.093      0.139
 S1   C1 #6      H12   15    1    5    0     107.470     -2.139      0.012     -0.016      0.255
 H12  C1 #6      S1     5    1   15    0     107.470     -2.139      0.002      0.000      0.018
 S1   C1 #6      H13   15    1    5    0     107.931     -1.678      0.012     -0.013      0.255
 H13  C1 #6      S1     5    1   15    0     107.931     -1.678      0.003      0.000      0.018
 C2   C1 #6      H12    1    1    5    0     108.737     -1.812      0.032     -0.033      0.227
 H12  C1 #6      C2     5    1    1    0     108.737     -1.812      0.002     -0.001      0.070
 C2   C1 #6      H13    1    1    5    0     109.672     -0.877      0.032     -0.016      0.227
 H13  C1 #6      C2     5    1    1    0     109.672     -0.877      0.003      0.000      0.070
 H12  C1 #6      H13    5    1    5    0     106.854     -1.982      0.002     -0.001      0.115
 H13  C1 #6      H12    5    1    5    0     106.854     -1.982      0.003     -0.001      0.115
 C1   C2 #7      N1     1    1   34    0     111.917      5.424      0.032      0.101      0.236
 N1   C2 #7      C1    34    1    1    0     111.917      5.424     -0.005     -0.028      0.436
 C1   C2 #7      H14    1    1    5    0     112.029      1.480      0.032      0.027      0.227
 H14  C2 #7      C1     5    1    1    0     112.029      1.480      0.002      0.001      0.070
 C1   C2 #7      H15    1    1    5    0     109.167     -1.382      0.032     -0.025      0.227
 H15  C2 #7      C1     5    1    1    0     109.167     -1.382      0.002      0.000      0.070
 N1   C2 #7      H14   34    1    5    0     107.524      1.300     -0.005     -0.005      0.342
 H14  C2 #7      N1     5    1   34    0     107.524      1.300      0.002      0.000     -0.003
 N1   C2 #7      H15   34    1    5    0     107.284      1.060     -0.005     -0.004      0.342
 H15  C2 #7      N1     5    1   34    0     107.284      1.060      0.002      0.000     -0.003
 H14  C2 #7      H15    5    1    5    0     108.761     -0.075      0.002      0.000      0.115
 H15  C2 #7      H14    5    1    5    0     108.761     -0.075      0.002      0.000      0.115
 C2   N1 #8      C3     1   34    1    0     123.661     11.410     -0.005     -0.028      0.202
 C3   N1 #8      C2     1   34    1    0     123.661     11.410     -0.023     -0.136      0.202
 C2   N1 #8      H1     1   34   36    0     108.163     -3.043     -0.005      0.006      0.160
 H1   N1 #8      C2    36   34    1    0     108.163     -3.043      0.034      0.002     -0.009
 C2   N1 #8      H2     1   34   36    0     104.709     -6.497     -0.005      0.012      0.160
 H2   N1 #8      C2    36   34    1    0     104.709     -6.497      0.033      0.005     -0.009
 C3   N1 #8      H1     1   34   36    0     112.240      1.034     -0.023     -0.010      0.160
 H1   N1 #8      C3    36   34    1    0     112.240      1.034      0.034     -0.001     -0.009
 C3   N1 #8      H2     1   34   36    0     108.458     -2.748     -0.023      0.026      0.160
 H2   N1 #8      C3    36   34    1    0     108.458     -2.748      0.033      0.002     -0.009
 H1   N1 #8      H2    36   34   36    0      95.693    -12.094      0.034     -0.091      0.087
 H2   N1 #8      H1    36   34   36    0      95.693    -12.094      0.033     -0.088      0.087
 N1   C3 #9      C4    34    1    1    0     111.720      5.227     -0.023     -0.134      0.436
 C4   C3 #9      N1     1    1   34    0     111.720      5.227      0.027      0.083      0.236
 N1   C3 #9      H16   34    1    5    0     107.137      0.913     -0.023     -0.018      0.342
 H16  C3 #9      N1     5    1   34    0     107.137      0.913      0.002      0.000     -0.003
 N1   C3 #9      H17   34    1    5    0     107.991      1.767     -0.023     -0.036      0.342
 H17  C3 #9      N1     5    1   34    0     107.991      1.767      0.001      0.000     -0.003
 C4   C3 #9      H16    1    1    5    0     108.996     -1.553      0.027     -0.024      0.227
 H16  C3 #9      C4     5    1    1    0     108.996     -1.553      0.002     -0.001      0.070
 C4   C3 #9      H17    1    1    5    0     112.027      1.478      0.027      0.023      0.227
 H17  C3 #9      C4     5    1    1    0     112.027      1.478      0.001      0.000      0.070
 H16  C3 #9      H17    5    1    5    0     108.814     -0.022      0.002      0.000      0.115
 H17  C3 #9      H16    5    1    5    0     108.814     -0.022      0.001      0.000      0.115
 C3   C4 #10     C5     1    1    1    0     117.922      8.314      0.027      0.115      0.206
 C5   C4 #10     C3     1    1    1    0     117.922      8.314      0.024      0.104      0.206
 C3   C4 #10     H18    1    1    5    0     106.322     -4.227      0.027     -0.065      0.227
 H18  C4 #10     C3     5    1    1    0     106.322     -4.227      0.005     -0.004      0.070
 C3   C4 #10     H19    1    1    5    0     109.883     -0.666      0.027     -0.010      0.227
 H19  C4 #10     C3     5    1    1    0     109.883     -0.666      0.005     -0.001      0.070
 C5   C4 #10     H18    1    1    5    0     106.427     -4.122      0.024     -0.057      0.227
 H18  C4 #10     C5     5    1    1    0     106.427     -4.122      0.005     -0.004      0.070
 C5   C4 #10     H19    1    1    5    0     109.814     -0.735      0.024     -0.010      0.227
 H19  C4 #10     C5     5    1    1    0     109.814     -0.735      0.005     -0.001      0.070
 H18  C4 #10     H19    5    1    5    0     105.672     -3.164      0.005     -0.005      0.115
 H19  C4 #10     H18    5    1    5    0     105.672     -3.164      0.005     -0.004      0.115
 C4   C5 #11     N2     1    1   34    0     113.440      6.947      0.024      0.100      0.236
 N2   C5 #11     C4    34    1    1    0     113.440      6.947     -0.029     -0.222      0.436
 C4   C5 #11     H20    1    1    5    0     111.941      1.392      0.024      0.019      0.227
 H20  C5 #11     C4     5    1    1    0     111.941      1.392      0.001      0.000      0.070
 C4   C5 #11     H21    1    1    5    0     109.121     -1.428      0.024     -0.020      0.227
 H21  C5 #11     C4     5    1    1    0     109.121     -1.428      0.002      0.000      0.070
 N2   C5 #11     H20   34    1    5    0     107.774      1.550     -0.029     -0.039      0.342
 H20  C5 #11     N2     5    1   34    0     107.774      1.550      0.001      0.000     -0.003
 N2   C5 #11     H21   34    1    5    0     105.915     -0.309     -0.029      0.008      0.342
 H21  C5 #11     N2     5    1   34    0     105.915     -0.309      0.002      0.000     -0.003
 H20  C5 #11     H21    5    1    5    0     108.372     -0.464      0.001      0.000      0.115
 H21  C5 #11     H20    5    1    5    0     108.372     -0.464      0.002      0.000      0.115
 C5   N2 #12     H3     1   34   36    0     120.887      9.681     -0.029     -0.113      0.160
 H3   N2 #12     C5    36   34    1    0     120.887      9.681     -0.006      0.001     -0.009
 C5   N2 #12     H4     1   34   36    0     115.638      4.432     -0.029     -0.052      0.160
 H4   N2 #12     C5    36   34    1    0     115.638      4.432      0.031     -0.003     -0.009
 C5   N2 #12     H5     1   34   36    0     111.062     -0.144     -0.029      0.002      0.160
 H5   N2 #12     C5    36   34    1    0     111.062     -0.144      0.033      0.000     -0.009
 H3   N2 #12     H4    36   34   36    0     105.936     -1.851     -0.006      0.002      0.087
 H4   N2 #12     H3    36   34   36    0     105.936     -1.851      0.031     -0.012      0.087
 H3   N2 #12     H5    36   34   36    0     103.219     -4.568     -0.006      0.006      0.087
 H5   N2 #12     H3    36   34   36    0     103.219     -4.568      0.033     -0.033      0.087
 H4   N2 #12     H5    36   34   36    0      96.802    -10.985      0.031     -0.074      0.087
 H5   N2 #12     H4    36   34   36    0      96.802    -10.985      0.033     -0.080      0.087

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.5592


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #6      C2 #7      N1       15   1   1  34     0      59.529     0.000   0.000   0.000   0.300
 S1   C1 #6      C2 #7      H14      15   1   1   5     0     -61.330     0.350   1.142  -0.644   0.367
 S1   C1 #6      C2 #7      H15      15   1   1   5     0     178.142     0.000   1.142  -0.644   0.367
 P1   S1 #1      C1 #6      C2       25  15   1   1     0     -54.987     0.007   0.000   0.000   0.400
 P1   S1 #1      C1 #6      H12      25  15   1   5     0    -176.738     0.003   0.000   0.000   0.400
 P1   S1 #1      C1 #6      H13      25  15   1   5     0      68.344     0.019   0.000   0.000   0.400
 O1   P1 #2      S1 #1      C1       32  25  15   1     0      76.916     0.066   0.000   0.000   0.358
 O2   P1 #2      S1 #1      C1       32  25  15   1     0     -29.617     0.183   0.000   0.000   0.358
 O3   P1 #2      S1 #1      C1       32  25  15   1     0    -157.503     0.110   0.000   0.000   0.358
 C1   C2 #7      N1 #8      C3        1   1  34   1     0     157.135     0.079   0.000   0.000   0.250
 C1   C2 #7      N1 #8      H1        1   1  34  36     0      22.944     0.127   0.000   0.000   0.187
 C1   C2 #7      N1 #8      H2        1   1  34  36     0     -78.247     0.040   0.000   0.000   0.187
 C2   N1 #8      C3 #9      C4        1  34   1   1     0    -156.363     0.084   0.000   0.000   0.250
 C2   N1 #8      C3 #9      H16       1  34   1   5     0     -37.056     0.079   0.000   0.000   0.247
 C2   N1 #8      C3 #9      H17       1  34   1   5     0      80.007     0.062   0.000   0.000   0.247
 N1   C2 #7      C1 #6      H12      34   1   1   5     0    -179.399     0.000   0.692  -0.530   0.278
 N1   C2 #7      C1 #6      H13      34   1   1   5     0     -62.886     0.085   0.692  -0.530   0.278
 N1   C3 #9      C4 #10     C5       34   1   1   1     0     -72.885     0.148  -0.647   0.550   0.590
 N1   C3 #9      C4 #10     H18      34   1   1   5     0     167.862     0.011   0.692  -0.530   0.278
 N1   C3 #9      C4 #10     H19      34   1   1   5     0      53.956     0.210   0.692  -0.530   0.278
 C3   N1 #8      C2 #7      H14       1  34   1   5     0     -79.428     0.059   0.000   0.000   0.247
 C3   N1 #8      C2 #7      H15       1  34   1   5     0      37.411     0.077   0.000   0.000   0.247
 C3   C4 #10     C5 #11     N2        1   1   1  34     0      74.644     0.185  -0.647   0.550   0.590
 C3   C4 #10     C5 #11     H20       1   1   1   5     0     -47.587     0.218   0.639  -0.630   0.264
 C3   C4 #10     C5 #11     H21       1   1   1   5     0    -167.540     0.005   0.639  -0.630   0.264
 C4   C3 #9      N1 #8      H1        1   1  34  36     0     -23.758     0.124   0.000   0.000   0.187
 C4   C3 #9      N1 #8      H2        1   1  34  36     0      80.689     0.050   0.000   0.000   0.187
 C4   C5 #11     N2 #12     H3        1   1  34  36     0     153.720     0.075   0.000   0.000   0.187
 C4   C5 #11     N2 #12     H4        1   1  34  36     0      23.780     0.123   0.000   0.000   0.187
 C4   C5 #11     N2 #12     H5        1   1  34  36     0     -85.222     0.070   0.000   0.000   0.187
 C5   C4 #10     C3 #9      H16       1   1   1   5     0     168.913     0.004   0.639  -0.630   0.264
 C5   C4 #10     C3 #9      H17       1   1   1   5     0      48.435     0.202   0.639  -0.630   0.264
 N2   C5 #11     C4 #10     H18      34   1   1   5     0    -166.157     0.015   0.692  -0.530   0.278
 N2   C5 #11     C4 #10     H19      34   1   1   5     0     -52.230     0.238   0.692  -0.530   0.278
 H1   N1 #8      C2 #7      H14      36  34   1   5     0     146.380     0.154   0.000   0.000   0.259
 H1   N1 #8      C2 #7      H15      36  34   1   5     0     -96.781     0.175   0.000   0.000   0.259
 H1   N1 #8      C3 #9      H16      36  34   1   5     0      95.549     0.167   0.000   0.000   0.259
 H1   N1 #8      C3 #9      H17      36  34   1   5     0    -147.388     0.147   0.000   0.000   0.259
 H2   N1 #8      C2 #7      H14      36  34   1   5     0      45.190     0.037   0.000   0.000   0.259
 H2   N1 #8      C2 #7      H15      36  34   1   5     0     162.029     0.053   0.000   0.000   0.259
 H2   N1 #8      C3 #9      H16      36  34   1   5     0    -160.005     0.065   0.000   0.000   0.259
 H2   N1 #8      C3 #9      H17      36  34   1   5     0     -42.942     0.048   0.000   0.000   0.259
 H3   N2 #12     C5 #11     H20      36  34   1   5     0     -81.763     0.075   0.000   0.000   0.259
 H3   N2 #12     C5 #11     H21      36  34   1   5     0      34.058     0.102   0.000   0.000   0.259
 H4   N2 #12     C5 #11     H20      36  34   1   5     0     148.297     0.141   0.000   0.000   0.259
 H4   N2 #12     C5 #11     H21      36  34   1   5     0     -95.881     0.169   0.000   0.000   0.259
 H5   N2 #12     C5 #11     H20      36  34   1   5     0      39.295     0.069   0.000   0.000   0.259
 H5   N2 #12     C5 #11     H21      36  34   1   5     0     155.117     0.095   0.000   0.000   0.259
 H12  C1 #6      C2 #7      H14       5   1   1   5     0      59.743    -0.821   0.284  -1.386   0.314
 H12  C1 #6      C2 #7      H15       5   1   1   5     0     -60.785    -0.844   0.284  -1.386   0.314
 H13  C1 #6      C2 #7      H14       5   1   1   5     0     176.256    -0.003   0.284  -1.386   0.314
 H13  C1 #6      C2 #7      H15       5   1   1   5     0      55.728    -0.721   0.284  -1.386   0.314
 H16  C3 #9      C4 #10     H18       5   1   1   5     0      49.659    -0.549   0.284  -1.386   0.314
 H16  C3 #9      C4 #10     H19       5   1   1   5     0     -64.246    -0.917   0.284  -1.386   0.314
 H17  C3 #9      C4 #10     H18       5   1   1   5     0     -70.818    -1.023   0.284  -1.386   0.314
 H17  C3 #9      C4 #10     H19       5   1   1   5     0     175.276    -0.004   0.284  -1.386   0.314
 H18  C4 #10     C5 #11     H20       5   1   1   5     0      71.612    -1.033   0.284  -1.386   0.314
 H18  C4 #10     C5 #11     H21       5   1   1   5     0     -48.341    -0.509   0.284  -1.386   0.314
 H19  C4 #10     C5 #11     H20       5   1   1   5     0    -174.462    -0.006   0.284  -1.386   0.314
 H19  C4 #10     C5 #11     H21       5   1   1   5     0      65.586    -0.942   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.7644


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -395.325    48.157    89.707   -41.550  -440.717    -2.764

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      O1 #3       3.532   -0.050    0.170   -0.221  -16.525  3.795  0.069 
 C1 #6      O2 #4       3.069    0.339    0.887   -0.548  -18.979  3.795  0.069 
 C1 #6      O3 #5       4.368   -0.044    0.011   -0.055  -13.397  3.795  0.069 
 C2 #7      P1 #2       3.440   -0.020    0.518   -0.538   48.383  3.842  0.131 
 C2 #7      O1 #3       3.240    0.094    0.480   -0.386  -52.462  3.795  0.069 
 C2 #7      O2 #4       3.275    0.063    0.423   -0.360  -51.912  3.795  0.069 
 N1 #8      S1 #1       3.252    1.133    2.421   -1.288   32.659  4.162  0.130 
 N1 #8      P1 #2       2.862    2.114    3.863   -1.749 -139.266  3.816  0.136 
 N1 #8      O1 #3       2.426    5.820    8.271   -2.451  125.578  3.767  0.072 
 N1 #8      O2 #4       2.423    5.878    8.346   -2.468  125.714  3.767  0.072 
 N1 #8      O3 #5       4.322   -0.046    0.012   -0.058   71.101  3.767  0.072 
 C3 #9      S1 #1       4.700   -0.091    0.028   -0.119  -16.807  4.180  0.128 
 C3 #9      P1 #2       4.036   -0.120    0.069   -0.190   55.107  3.842  0.131 
 C3 #9      O1 #3       3.309    0.038    0.375   -0.337  -51.389  3.795  0.069 
 C3 #9      O2 #4       3.391   -0.008    0.280   -0.287  -50.154  3.795  0.069 
 C3 #9      C1 #6       3.855   -0.067    0.089   -0.156    7.378  3.938  0.068 
 C4 #10     P1 #2       4.232   -0.102    0.037   -0.139    0.000  3.842  0.131 
 C4 #10     O1 #3       3.662   -0.066    0.109   -0.174    0.000  3.795  0.069 
 C4 #10     O2 #4       3.300    0.044    0.387   -0.343    0.000  3.795  0.069 
 C4 #10     C2 #7       3.850   -0.067    0.090   -0.157    0.000  3.938  0.068 
 C5 #11     P1 #2       4.018   -0.122    0.074   -0.195   55.353  3.842  0.131 
 C5 #11     O1 #3       3.278    0.060    0.418   -0.358  -51.859  3.795  0.069 
 C5 #11     O2 #4       3.416   -0.018    0.256   -0.274  -49.799  3.795  0.069 
 C5 #11     N1 #8       3.221    0.243    0.738   -0.495  -34.695  3.914  0.070 
 N2 #12     S1 #1       4.767   -0.085    0.022   -0.107   28.108  4.162  0.130 
 N2 #12     P1 #2       2.877    1.975    3.667   -1.693 -130.457  3.816  0.136 
 N2 #12     O1 #3       2.428    5.768    8.203   -2.435  118.117  3.767  0.072 
 N2 #12     O2 #4       2.505    4.312    6.313   -2.001  114.574  3.767  0.072 
 N2 #12     O3 #5       3.437   -0.035    0.227   -0.262   83.936  3.767  0.072 
 N2 #12     N1 #8       3.197    0.258    0.774   -0.516   79.032  3.890  0.072 
 N2 #12     C3 #9       3.264    0.182    0.637   -0.455  -32.246  3.914  0.070 
 H1 #13     P1 #2       2.362    1.161    2.072   -0.911   83.531  3.174  0.067 
 H1 #13     O1 #3       2.465   -0.019    0.022   -0.040  -61.397  2.494  0.019 
 H1 #13     O2 #4       1.479    3.032    4.099   -1.067 -101.017  2.494  0.019 
 H1 #13     C1 #6       2.464    0.495    0.913   -0.418   10.252  3.276  0.033 
 H1 #13     C4 #10      2.514    0.375    0.743   -0.367    0.000  3.276  0.033 
 H1 #13     C5 #11      3.169   -0.032    0.050   -0.082   23.350  3.276  0.033 
 H1 #13     N2 #12      2.853    0.012    0.175   -0.162  -43.902  3.252  0.035 
 H2 #14     S1 #1       2.947   -0.027    0.015   -0.042  -23.831  2.793  0.030 
 H2 #14     P1 #2       2.276    1.811    2.963   -1.151   86.584  3.174  0.067 
 H2 #14     O1 #3       1.437    3.787    5.062   -1.276 -103.844  2.494  0.019 
 H2 #14     O2 #4       2.379   -0.017    0.034   -0.051  -63.562  2.494  0.019 
 H2 #14     C1 #6       2.806    0.040    0.221   -0.181    9.024  3.276  0.033 
 H2 #14     C4 #10      2.856    0.019    0.180   -0.162    0.000  3.276  0.033 
 H2 #14     C5 #11      3.081   -0.027    0.072   -0.099   24.006  3.276  0.033 
 H2 #14     N2 #12      2.783    0.043    0.234   -0.191  -44.987  3.252  0.035 
 H3 #15     P1 #2       3.293   -0.064    0.042   -0.106   60.256  3.174  0.067 
 H3 #15     C4 #10      3.412   -0.031    0.020   -0.051    0.000  3.276  0.033 
 H4 #16     P1 #2       2.355    1.204    2.132   -0.928   83.767  3.174  0.067 
 H4 #16     O1 #3       2.469   -0.019    0.021   -0.040  -61.308  2.494  0.019 
 H4 #16     O2 #4       1.580    1.744    2.448   -0.704  -94.741  2.494  0.019 
 H4 #16     N1 #8       2.917   -0.006    0.134   -0.141  -45.635  3.252  0.035 
 H4 #16     C3 #9       3.282   -0.033    0.032   -0.065   22.559  3.276  0.033 
 H4 #16     C4 #10      2.603    0.221    0.515   -0.294    0.000  3.276  0.033 
 H4 #16     H1 #13      2.253    0.021    0.134   -0.114   29.202  2.614  0.022 
 H4 #16     H2 #14      2.694   -0.021    0.015   -0.035   24.505  2.614  0.022 
 H5 #17     P1 #2       2.286    1.727    2.849   -1.122   86.237  3.174  0.067 
 H5 #17     O1 #3       1.460    3.354    4.511   -1.156 -102.280  2.494  0.019 
 H5 #17     O2 #4       2.462   -0.019    0.022   -0.041  -61.466  2.494  0.019 
 H5 #17     N1 #8       2.873    0.006    0.161   -0.155  -46.325  3.252  0.035 
 H5 #17     C3 #9       3.221   -0.033    0.041   -0.074   22.982  3.276  0.033 
 H5 #17     C4 #10      2.947   -0.008    0.123   -0.132    0.000  3.276  0.033 
 H5 #17     H1 #13      2.724   -0.020    0.013   -0.033   24.237  2.614  0.022 
 H5 #17     H2 #14      2.150    0.076    0.229   -0.153   30.559  2.614  0.022 
 H12 #18    N1 #8       3.428   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H13 #19    P1 #2       3.279   -0.054    0.115   -0.169    0.000  3.449  0.061 
 H13 #19    O2 #4       2.814    0.085    0.306   -0.221    0.000  3.368  0.034 
 H13 #19    N1 #8       2.774    0.273    0.574   -0.301    0.000  3.563  0.030 
 H13 #19    H1 #13      2.376    0.032    0.153   -0.121    0.000  2.792  0.021 
 H14 #20    S1 #1       3.103    0.329    0.741   -0.412    0.000  3.929  0.044 
 H14 #20    P1 #2       3.830   -0.045    0.015   -0.061    0.000  3.449  0.061 
 H14 #20    O1 #3       3.305   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H14 #20    C3 #9       2.987    0.082    0.270   -0.189    0.000  3.599  0.028 
 H14 #20    H1 #13      2.903   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H14 #20    H2 #14      2.222    0.137    0.324   -0.186    0.000  2.792  0.021 
 H14 #20    H12 #18     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H14 #20    H13 #19     3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H15 #21    S1 #1       3.790   -0.042    0.070   -0.113    0.000  3.929  0.044 
 H15 #21    C3 #9       2.711    0.412    0.764   -0.352    0.000  3.599  0.028 
 H15 #21    H1 #13      2.628   -0.017    0.045   -0.063    0.000  2.792  0.021 
 H15 #21    H2 #14      2.911   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H15 #21    H12 #18     2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H15 #21    H13 #19     2.465    0.063    0.207   -0.145    0.000  2.970  0.022 
 H16 #22    C2 #7       2.701    0.433    0.793   -0.360    0.000  3.599  0.028 
 H16 #22    C5 #11      3.530   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H16 #22    H1 #13      2.649   -0.019    0.041   -0.060    0.000  2.792  0.021 
 H16 #22    H2 #14      2.926   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H16 #22    H15 #21     2.369    0.134    0.321   -0.187    0.000  2.970  0.022 
 H17 #23    O1 #3       3.384   -0.034    0.032   -0.067    0.000  3.368  0.034 
 H17 #23    C2 #7       2.995    0.076    0.262   -0.185    0.000  3.599  0.028 
 H17 #23    C5 #11      2.851    0.197    0.451   -0.254    0.000  3.599  0.028 
 H17 #23    N2 #12      3.589   -0.030    0.027   -0.057    0.000  3.563  0.030 
 H17 #23    H1 #13      2.933   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H17 #23    H2 #14      2.259    0.103    0.270   -0.167    0.000  2.792  0.021 
 H17 #23    H14 #20     2.997   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H18 #24    N1 #8       3.377   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H18 #24    N2 #12      3.385   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H18 #24    H16 #22     2.368    0.135    0.323   -0.187    0.000  2.970  0.022 
 H18 #24    H17 #23     2.553    0.023    0.139   -0.115    0.000  2.970  0.022 
 H19 #25    O2 #4       2.905    0.032    0.213   -0.180    0.000  3.368  0.034 
 H19 #25    N1 #8       2.691    0.422    0.788   -0.366    0.000  3.563  0.030 
 H19 #25    N2 #12      2.704    0.395    0.750   -0.355    0.000  3.563  0.030 
 H19 #25    H1 #13      2.323    0.058    0.197   -0.139    0.000  2.792  0.021 
 H19 #25    H4 #16      2.409    0.019    0.130   -0.110    0.000  2.792  0.021 
 H19 #25    H16 #22     2.517    0.037    0.163   -0.126    0.000  2.970  0.022 
 H19 #25    H17 #23     3.091   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H20 #26    O1 #3       3.339   -0.034    0.038   -0.073    0.000  3.368  0.034 
 H20 #26    N1 #8       3.537   -0.030    0.033   -0.062    0.000  3.563  0.030 
 H20 #26    C3 #9       2.844    0.205    0.464   -0.259    0.000  3.599  0.028 
 H20 #26    H3 #15      2.632   -0.018    0.044   -0.062    0.000  2.792  0.021 
 H20 #26    H4 #16      2.953   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H20 #26    H5 #17      2.272    0.092    0.253   -0.161    0.000  2.792  0.021 
 H20 #26    H17 #23     2.630    0.002    0.098   -0.095    0.000  2.970  0.022 
 H20 #26    H18 #24     2.556    0.022    0.136   -0.114    0.000  2.970  0.022 
 H20 #26    H19 #25     3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H21 #27    C3 #9       3.529   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H21 #27    H3 #15      2.351    0.043    0.172   -0.129    0.000  2.792  0.021 
 H21 #27    H4 #16      2.666   -0.019    0.038   -0.057    0.000  2.792  0.021 
 H21 #27    H5 #17      2.920   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H21 #27    H18 #24     2.362    0.142    0.333   -0.191    0.000  2.970  0.022 
 H21 #27    H19 #25     2.525    0.034    0.158   -0.124    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: FUXZED
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    O3 #4         6
 O4 #5         6    N1 #6        42    N2 #7        42    C1 #8         2
 C2 #9         2    C3 #10        2    C4 #11        2    C5 #12        4
 C6 #13        1    C7 #14        4    C8 #15        1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    O3 #4       OC=C
 O4 #5       OC=C   N1 #6       NSP    N2 #7       NSP    C1 #8       C=C 
 C2 #9       C=C    C3 #10      C=C    C4 #11      C=C    C5 #12      CSP 
 C6 #13      CR     C7 #14      CSP    C8 #15      CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.334    O1 #2     -0.650    O2 #3     -0.650    O3 #4     -0.357
 O4 #5     -0.357    N1 #6     -0.557    N2 #7     -0.557    C1 #8      0.048
 C2 #9     -0.073    C3 #10     0.048    C4 #11    -0.073    C5 #12     0.492
 C6 #13     0.280    C7 #14     0.492    C8 #15     0.280    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    N2 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -11.21303
 
 Bond Stretching          0.22944
 Angle Bending            6.86415
 Out-of-Plane Bending     0.00333
 Stretch-Bend             0.26205
 Bond Torsion
     Rotatable Bonds      6.65963
     Ring Bonds           0.00000
     Total Torsion        6.65963
 Nonbonded
     vdW Repulsion       36.11120
     vdW Attraction     -21.08708
     Net vdW             15.02412
 Electrostatic          -40.25575
 
     RMS gradient =  4.56E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.455    1.450    0.005     0.016    10.748
 S1 #1      O2 #3         18   32     0      1.455    1.450    0.005     0.016    10.748
 S1 #1      C1 #8         18    2     0      1.738    1.728    0.010     0.026     3.789
 S1 #1      C3 #10        18    2     0      1.738    1.728    0.010     0.026     3.789
 O3 #4      C2 #9          6    2     0      1.372    1.373   -0.001     0.001     5.520
 O3 #4      C6 #13         6    1     0      1.427    1.418    0.009     0.032     5.047
 O4 #5      C4 #11         6    2     0      1.372    1.373   -0.001     0.001     5.520
 O4 #5      C8 #15         6    1     0      1.427    1.418    0.009     0.032     5.047
 N1 #6      C5 #12        42    4     0      1.160    1.160    0.000     0.000    16.582
 N2 #7      C7 #14        42    4     0      1.160    1.160    0.000     0.000    16.582
 C1 #8      C2 #9          2    2     0      1.340    1.333    0.007     0.033     9.505
 C1 #8      C5 #12         2    4     1      1.413    1.415   -0.002     0.001     5.657
 C2 #9      H1 #16         2    5     0      1.085    1.083    0.002     0.002     5.170
 C3 #10     C4 #11         2    2     0      1.340    1.333    0.007     0.033     9.505
 C3 #10     C7 #14         2    4     1      1.413    1.415   -0.002     0.001     5.657
 C4 #11     H2 #17         2    5     0      1.085    1.083    0.002     0.002     5.170
 C6 #13     H3 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #13     H4 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #13     H5 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     H6 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #15     H7 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     H8 #23         1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     0.2294


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     118.072    120.924     -2.852      0.285      1.569
 O1   S1 #1      C1    32   18    2    0     107.814    108.979     -1.165      0.043      1.422
 O1   S1 #1      C3    32   18    2    0     109.484    108.979      0.505      0.008      1.422
 O2   S1 #1      C1    32   18    2    0     109.484    108.979      0.505      0.008      1.422
 O2   S1 #1      C3    32   18    2    0     107.813    108.979     -1.166      0.043      1.422
 C1   S1 #1      C3     2   18    2    0     103.157    101.492      1.665      0.075      1.254
 C2   O3 #4      C6     2    6    1    0     112.689    103.614      9.075      1.635      0.967
 C4   O4 #5      C8     2    6    1    0     112.689    103.614      9.075      1.635      0.967
 S1   C1 #8      C2    18    2    2    0     119.357    114.561      4.796      0.509      1.044
 S1   C1 #8      C5    18    2    4    1     116.838    119.537     -2.699      0.154      0.947
 C2   C1 #8      C5     2    2    4    1     123.804    121.053      2.751      0.147      0.902
 O3   C2 #9      C1     6    2    2    0     122.776    121.267      1.509      0.055      1.117
 O3   C2 #9      H1     6    2    5    0     114.036    108.757      5.279      0.347      0.589
 C1   C2 #9      H1     2    2    5    0     123.179    121.004      2.175      0.055      0.535
 S1   C3 #10     C4    18    2    2    0     119.357    114.561      4.796      0.509      1.044
 S1   C3 #10     C7    18    2    4    1     116.839    119.537     -2.698      0.154      0.947
 C4   C3 #10     C7     2    2    4    1     123.803    121.053      2.750      0.147      0.902
 O4   C4 #11     C3     6    2    2    0     122.776    121.267      1.509      0.055      1.117
 O4   C4 #11     H2     6    2    5    0     114.036    108.757      5.279      0.347      0.589
 C3   C4 #11     H2     2    2    5    0     123.179    121.004      2.175      0.055      0.535
 N1   C5 #12     C1    42    4    2    1     176.776    180.000     -3.224      0.108      0.474
 O3   C6 #13     H3     6    1    5    0     108.073    108.577     -0.504      0.004      0.781
 O3   C6 #13     H4     6    1    5    0     110.754    108.577      2.177      0.080      0.781
 O3   C6 #13     H5     6    1    5    0     110.658    108.577      2.081      0.073      0.781
 H3   C6 #13     H4     5    1    5    0     108.427    108.836     -0.409      0.002      0.516
 H3   C6 #13     H5     5    1    5    0     108.364    108.836     -0.472      0.003      0.516
 H4   C6 #13     H5     5    1    5    0     110.473    108.836      1.637      0.030      0.516
 N2   C7 #14     C3    42    4    2    1     176.775    180.000     -3.225      0.108      0.474
 O4   C8 #15     H6     6    1    5    0     108.072    108.577     -0.505      0.004      0.781
 O4   C8 #15     H7     6    1    5    0     110.756    108.577      2.179      0.080      0.781
 O4   C8 #15     H8     6    1    5    0     110.658    108.577      2.081      0.073      0.781
 H6   C8 #15     H7     5    1    5    0     108.425    108.836     -0.411      0.002      0.516
 H6   C8 #15     H8     5    1    5    0     108.362    108.836     -0.474      0.003      0.516
 H7   C8 #15     H8     5    1    5    0     110.474    108.836      1.638      0.030      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.8641


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     118.072     -2.852      0.005     -0.013      0.404
 O2   S1 #1      O1    32   18   32    0     118.072     -2.852      0.005     -0.013      0.404
 O1   S1 #1      C1    32   18    2    0     107.814     -1.165      0.005     -0.004      0.300
 C1   S1 #1      O1     2   18   32    0     107.814     -1.165      0.010     -0.009      0.300
 O1   S1 #1      C3    32   18    2    0     109.484      0.505      0.005      0.002      0.300
 C3   S1 #1      O1     2   18   32    0     109.484      0.505      0.010      0.004      0.300
 O2   S1 #1      C1    32   18    2    0     109.484      0.505      0.005      0.002      0.300
 C1   S1 #1      O2     2   18   32    0     109.484      0.505      0.010      0.004      0.300
 O2   S1 #1      C3    32   18    2    0     107.813     -1.166      0.005     -0.004      0.300
 C3   S1 #1      O2     2   18   32    0     107.813     -1.166      0.010     -0.009      0.300
 C1   S1 #1      C3     2   18    2    0     103.157      1.665      0.010      0.012      0.300
 C3   S1 #1      C1     2   18    2    0     103.157      1.665      0.010      0.012      0.300
 C2   O3 #4      C6     2    6    1    0     112.689      9.075     -0.001     -0.010      0.375
 C6   O3 #4      C2     1    6    2    0     112.689      9.075      0.009      0.034      0.157
 C4   O4 #5      C8     2    6    1    0     112.689      9.075     -0.001     -0.010      0.375
 C8   O4 #5      C4     1    6    2    0     112.689      9.075      0.009      0.034      0.157
 S1   C1 #8      C2    18    2    2    0     119.357      4.796      0.010      0.060      0.500
 C2   C1 #8      S1     2    2   18    0     119.357      4.796      0.007      0.025      0.300
 S1   C1 #8      C5    18    2    4    1     116.838     -2.699      0.010     -0.034      0.500
 C5   C1 #8      S1     4    2   18    1     116.838     -2.699     -0.002      0.003      0.300
 C2   C1 #8      C5     2    2    4    2     123.804      2.751      0.007      0.015      0.300
 C5   C1 #8      C2     4    2    2    2     123.804      2.751     -0.002     -0.004      0.300
 O3   C2 #9      C1     6    2    2    0     122.776      1.509     -0.001     -0.003      0.576
 C1   C2 #9      O3     2    2    6    0     122.776      1.509      0.007      0.003      0.118
 O3   C2 #9      H1     6    2    5    0     114.036      5.279     -0.001     -0.008      0.502
 H1   C2 #9      O3     5    2    6    0     114.036      5.279      0.002      0.006      0.213
 C1   C2 #9      H1     2    2    5    0     123.179      2.175      0.007      0.008      0.207
 H1   C2 #9      C1     5    2    2    0     123.179      2.175      0.002      0.002      0.157
 S1   C3 #10     C4    18    2    2    0     119.357      4.796      0.010      0.060      0.500
 C4   C3 #10     S1     2    2   18    0     119.357      4.796      0.007      0.025      0.300
 S1   C3 #10     C7    18    2    4    1     116.839     -2.698      0.010     -0.034      0.500
 C7   C3 #10     S1     4    2   18    1     116.839     -2.698     -0.002      0.003      0.300
 C4   C3 #10     C7     2    2    4    2     123.803      2.750      0.007      0.015      0.300
 C7   C3 #10     C4     4    2    2    2     123.803      2.750     -0.002     -0.004      0.300
 O4   C4 #11     C3     6    2    2    0     122.776      1.509     -0.001     -0.003      0.576
 C3   C4 #11     O4     2    2    6    0     122.776      1.509      0.007      0.003      0.118
 O4   C4 #11     H2     6    2    5    0     114.036      5.279     -0.001     -0.008      0.502
 H2   C4 #11     O4     5    2    6    0     114.036      5.279      0.002      0.006      0.213
 C3   C4 #11     H2     2    2    5    0     123.179      2.175      0.007      0.008      0.207
 H2   C4 #11     C3     5    2    2    0     123.179      2.175      0.002      0.002      0.157
 O3   C6 #13     H3     6    1    5    0     108.073     -0.504      0.009     -0.005      0.436
 H3   C6 #13     O3     5    1    6    0     108.073     -0.504      0.001      0.000      0.013
 O3   C6 #13     H4     6    1    5    0     110.754      2.177      0.009      0.022      0.436
 H4   C6 #13     O3     5    1    6    0     110.754      2.177      0.002      0.000      0.013
 O3   C6 #13     H5     6    1    5    0     110.658      2.081      0.009      0.021      0.436
 H5   C6 #13     O3     5    1    6    0     110.658      2.081      0.002      0.000      0.013
 H3   C6 #13     H4     5    1    5    0     108.427     -0.409      0.001      0.000      0.115
 H4   C6 #13     H3     5    1    5    0     108.427     -0.409      0.002      0.000      0.115
 H3   C6 #13     H5     5    1    5    0     108.364     -0.472      0.001      0.000      0.115
 H5   C6 #13     H3     5    1    5    0     108.364     -0.472      0.002      0.000      0.115
 H4   C6 #13     H5     5    1    5    0     110.473      1.637      0.002      0.001      0.115
 H5   C6 #13     H4     5    1    5    0     110.473      1.637      0.002      0.001      0.115
 O4   C8 #15     H6     6    1    5    0     108.072     -0.505      0.009     -0.005      0.436
 H6   C8 #15     O4     5    1    6    0     108.072     -0.505      0.001      0.000      0.013
 O4   C8 #15     H7     6    1    5    0     110.756      2.179      0.009      0.022      0.436
 H7   C8 #15     O4     5    1    6    0     110.756      2.179      0.002      0.000      0.013
 O4   C8 #15     H8     6    1    5    0     110.658      2.081      0.009      0.021      0.436
 H8   C8 #15     O4     5    1    6    0     110.658      2.081      0.002      0.000      0.013
 H6   C8 #15     H7     5    1    5    0     108.425     -0.411      0.001      0.000      0.115
 H7   C8 #15     H6     5    1    5    0     108.425     -0.411      0.002      0.000      0.115
 H6   C8 #15     H8     5    1    5    0     108.362     -0.474      0.001      0.000      0.115
 H8   C8 #15     H6     5    1    5    0     108.362     -0.474      0.002      0.000      0.115
 H7   C8 #15     H8     5    1    5    0     110.474      1.638      0.002      0.001      0.115
 H8   C8 #15     H7     5    1    5    0     110.474      1.638      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2621


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C5 #12        18  2  2  4        -0.234       0.000      0.020
 S1   C1   C5   C2 #9         18  2  4  2         0.229       0.000      0.020
 C2   C1   C5   S1 #1          2  2  4 18        -0.246       0.000      0.020
 O3   C2   C1   H1 #16         6  2  2  5         0.970       0.001      0.027
 O3   C2   H1   C1 #8          6  2  5  2        -0.893       0.000      0.027
 C1   C2   H1   O3 #4          2  2  5  6         0.974       0.001      0.027
 S1   C3   C4   C7 #14        18  2  2  4        -0.235       0.000      0.020
 S1   C3   C7   C4 #11        18  2  4  2         0.229       0.000      0.020
 C4   C3   C7   S1 #1          2  2  4 18        -0.246       0.000      0.020
 O4   C4   C3   H2 #17         6  2  2  5         0.970       0.001      0.027
 O4   C4   H2   C3 #10         6  2  5  2        -0.893       0.000      0.027
 C3   C4   H2   O4 #5          2  2  5  6         0.974       0.001      0.027

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0033


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #8      C2 #9      O3       18   2   2   6     0    -179.908     0.000   0.000  12.000   0.000
 S1   C1 #8      C2 #9      H1       18   2   2   5     0      -1.067     0.004   0.000  12.000   0.000
 S1   C3 #10     C4 #11     O4       18   2   2   6     0    -179.908     0.000   0.000  12.000   0.000
 S1   C3 #10     C4 #11     H2       18   2   2   5     0      -1.067     0.004   0.000  12.000   0.000
 O1   S1 #1      C1 #8      C2       32  18   2   2     0     126.588     0.000   0.000   0.000   0.000
 O1   S1 #1      C1 #8      C5       32  18   2   4     2     -53.675     0.000   0.000   0.000   0.000
 O1   S1 #1      C3 #10     C4       32  18   2   2     0      -3.054     0.000   0.000   0.000   0.000
 O1   S1 #1      C3 #10     C7       32  18   2   4     2     176.683     0.000   0.000   0.000   0.000
 O2   S1 #1      C1 #8      C2       32  18   2   2     0      -3.054     0.000   0.000   0.000   0.000
 O2   S1 #1      C1 #8      C5       32  18   2   4     2     176.683     0.000   0.000   0.000   0.000
 O2   S1 #1      C3 #10     C4       32  18   2   2     0     126.588     0.000   0.000   0.000   0.000
 O2   S1 #1      C3 #10     C7       32  18   2   4     2     -53.675     0.000   0.000   0.000   0.000
 O3   C2 #9      C1 #8      C5        6   2   2   4     0       0.374     0.001   0.000  12.000   0.000
 O4   C4 #11     C3 #10     C7        6   2   2   4     0       0.374     0.001   0.000  12.000   0.000
 C1   S1 #1      C3 #10     C4        2  18   2   2     0    -117.633     0.000   0.000   0.000   0.000
 C1   S1 #1      C3 #10     C7        2  18   2   4     2      62.104     0.000   0.000   0.000   0.000
 C1   C2 #9      O3 #4      C6        2   2   6   1     0    -161.388     0.120  -1.953   3.953  -1.055
 C2   O3 #4      C6 #13     H3        2   6   1   5     0     177.032     0.002   0.000   0.000   0.306
 C2   O3 #4      C6 #13     H4        2   6   1   5     0      58.397     0.001   0.000   0.000   0.306
 C2   O3 #4      C6 #13     H5        2   6   1   5     0     -64.465     0.004   0.000   0.000   0.306
 C2   C1 #8      S1 #1      C3        2   2  18   2     0    -117.633     0.000   0.000   0.000   0.000
 C3   S1 #1      C1 #8      C5        2  18   2   4     2      62.104     0.000   0.000   0.000   0.000
 C3   C4 #11     O4 #5      C8        2   2   6   1     0    -161.387     0.120  -1.953   3.953  -1.055
 C4   O4 #5      C8 #15     H6        2   6   1   5     0     177.031     0.002   0.000   0.000   0.306
 C4   O4 #5      C8 #15     H7        2   6   1   5     0      58.397     0.001   0.000   0.000   0.306
 C4   O4 #5      C8 #15     H8        2   6   1   5     0     -64.468     0.004   0.000   0.000   0.306
 C5   C1 #8      C2 #9      H1        4   2   2   5     0     179.215     0.002   0.000  12.000   0.000
 C6   O3 #4      C2 #9      H1        1   6   2   5     0      19.674     3.196   1.951   3.936   1.130
 C7   C3 #10     C4 #11     H2        4   2   2   5     0     179.215     0.002   0.000  12.000   0.000
 C8   O4 #5      C4 #11     H2        1   6   2   5     0      19.674     3.196   1.951   3.936   1.130

   TOTAL TORSION STRAIN ENERGY =     6.6596


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.572    15.024    36.111   -21.087   -40.256     6.660

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      S1 #1       3.966   -0.125    0.079   -0.204  -29.507  3.807  0.133 
 O4 #5      S1 #1       3.966   -0.125    0.079   -0.204  -29.507  3.807  0.133 
 N1 #6      S1 #1       3.676   -0.102    0.337   -0.439  -49.673  3.945  0.138 
 N1 #6      O1 #2       3.802   -0.072    0.064   -0.136   31.216  3.767  0.072 
 N1 #6      O3 #4       3.682   -0.071    0.087   -0.158   17.681  3.742  0.071 
 N2 #7      S1 #1       3.676   -0.102    0.337   -0.439  -49.673  3.945  0.138 
 N2 #7      O2 #3       3.802   -0.072    0.064   -0.136   31.216  3.767  0.072 
 N2 #7      O4 #5       3.682   -0.071    0.087   -0.158   17.681  3.742  0.071 
 C1 #8      N2 #7       3.873   -0.062    0.121   -0.183   -2.263  4.055  0.068 
 C2 #9      O1 #2       3.643   -0.040    0.180   -0.220    3.213  3.955  0.064 
 C2 #9      O2 #3       2.888    1.405    2.388   -0.983    4.039  3.955  0.064 
 C2 #9      N1 #6       3.516    0.050    0.394   -0.344    2.852  4.055  0.068 
 C2 #9      N2 #7       4.194   -0.065    0.044   -0.109    3.195  4.055  0.068 
 C3 #10     N1 #6       3.873   -0.062    0.121   -0.183   -2.263  4.055  0.068 
 C3 #10     C2 #9       3.721    0.003    0.299   -0.295   -0.232  4.193  0.068 
 C4 #11     O1 #2       2.888    1.405    2.388   -0.983    4.039  3.955  0.064 
 C4 #11     O2 #3       3.643   -0.039    0.180   -0.220    3.213  3.955  0.064 
 C4 #11     N1 #6       4.194   -0.065    0.044   -0.109    3.195  4.055  0.068 
 C4 #11     N2 #7       3.516    0.050    0.394   -0.344    2.852  4.055  0.068 
 C4 #11     C1 #8       3.721    0.003    0.299   -0.295   -0.232  4.193  0.068 
 C5 #12     O1 #2       3.065    0.582    1.234   -0.652  -25.570  3.930  0.065 
 C5 #12     O2 #3       3.887   -0.065    0.075   -0.140  -20.234  3.930  0.065 
 C5 #12     O3 #4       2.869    1.304    2.245   -0.941  -14.976  3.909  0.064 
 C5 #12     N2 #7       4.427   -0.054    0.020   -0.074  -20.335  4.032  0.068 
 C5 #12     C3 #10      3.184    0.838    1.621   -0.783    1.819  4.174  0.068 
 C5 #12     C4 #11      3.810   -0.034    0.212   -0.245   -3.103  4.174  0.068 
 C6 #13     C1 #8       3.582    0.020    0.329   -0.308    0.922  4.075  0.067 
 C6 #13     C5 #12      4.243   -0.062    0.037   -0.099   10.658  4.053  0.067 
 C7 #14     O1 #2       3.887   -0.065    0.075   -0.140  -20.234  3.930  0.065 
 C7 #14     O2 #3       3.065    0.582    1.234   -0.652  -25.570  3.930  0.065 
 C7 #14     O4 #5       2.869    1.304    2.245   -0.941  -14.976  3.909  0.064 
 C7 #14     N1 #6       4.427   -0.054    0.020   -0.074  -20.335  4.032  0.068 
 C7 #14     C1 #8       3.184    0.838    1.621   -0.783    1.819  4.174  0.068 
 C7 #14     C2 #9       3.810   -0.034    0.212   -0.245   -3.103  4.174  0.068 
 C7 #14     C5 #12      3.729   -0.014    0.260   -0.274   21.279  4.154  0.068 
 C8 #15     C3 #10      3.582    0.020    0.329   -0.308    0.922  4.075  0.067 
 C8 #15     C7 #14      4.243   -0.062    0.037   -0.099   10.658  4.053  0.067 
 H1 #16     S1 #1       2.851    0.461    0.992   -0.531   17.177  3.643  0.054 
 H1 #16     O2 #3       2.500    0.613    1.087   -0.474  -12.696  3.368  0.034 
 H1 #16     C3 #10      4.006   -0.022    0.012   -0.034    0.590  3.793  0.025 
 H1 #16     C5 #12      3.426   -0.011    0.081   -0.092    5.289  3.763  0.025 
 H1 #16     C6 #13      2.419    1.513    2.241   -0.728    4.237  3.599  0.028 
 H1 #16     C7 #14      3.995   -0.022    0.012   -0.034    6.060  3.763  0.025 
 H2 #17     S1 #1       2.851    0.461    0.992   -0.531   17.177  3.643  0.054 
 H2 #17     O1 #2       2.500    0.613    1.087   -0.474  -12.696  3.368  0.034 
 H2 #17     C1 #8       4.006   -0.022    0.012   -0.034    0.590  3.793  0.025 
 H2 #17     C5 #12      3.995   -0.022    0.012   -0.034    6.060  3.763  0.025 
 H2 #17     C7 #14      3.426   -0.011    0.081   -0.092    5.289  3.763  0.025 
 H2 #17     C8 #15      2.419    1.513    2.241   -0.728    4.237  3.599  0.028 
 H3 #18     C2 #9       3.253    0.029    0.162   -0.133    0.000  3.793  0.025 
 H4 #19     C1 #8       3.777   -0.025    0.026   -0.051    0.000  3.793  0.025 
 H4 #19     C2 #9       2.606    1.060    1.614   -0.554    0.000  3.793  0.025 
 H4 #19     H1 #16      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H5 #20     C1 #8       3.979   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H5 #20     C2 #9       2.650    0.887    1.384   -0.498    0.000  3.793  0.025 
 H5 #20     H1 #16      2.369    0.135    0.322   -0.187    0.000  2.970  0.022 
 H6 #21     C4 #11      3.253    0.029    0.162   -0.133    0.000  3.793  0.025 
 H7 #22     C3 #10      3.777   -0.025    0.026   -0.051    0.000  3.793  0.025 
 H7 #22     C4 #11      2.606    1.060    1.614   -0.554    0.000  3.793  0.025 
 H7 #22     H2 #17      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H8 #23     C3 #10      3.979   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H8 #23     C4 #11      2.650    0.887    1.384   -0.498    0.000  3.793  0.025 
 H8 #23     H2 #17      2.369    0.135    0.322   -0.187    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GADHEY

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    N2 #2        34    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13       1    C12 #14       1    C13 #15       1    C14 #16       1
 H1 #17       36    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5    H14 #30       5    H15 #31       5    H16 #32       5
 H17 #33       5    H18 #34       5    H19 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=C   N2 #2       NR+    C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CR     C12 #14     CR     C13 #15     CR     C14 #16     CR  
 H1 #17      HNR+   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 H17 #33     HC     H18 #34     HC     H19 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.838    N2 #2     -0.820    C1 #3      0.100    C2 #4     -0.150
 C3 #5     -0.150    C4 #6     -0.150    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.364    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 C11 #13    0.369    C12 #14    0.369    C13 #15    0.503    C14 #16    0.503
 H1 #17     0.450    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.150    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H17 #33    0.000    H18 #34    0.000    H19 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      1.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    C13 #15    0.000    C14 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H17 #33    0.000    H18 #34    0.000    H19 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.51385
 
 Bond Stretching          7.50033
 Angle Bending            5.29404
 Out-of-Plane Bending    -0.90453
 Stretch-Bend            -0.20857
 Bond Torsion
     Rotatable Bonds     14.32304
     Ring Bonds           0.00000
     Total Torsion       14.32304
 Nonbonded
     vdW Repulsion       94.49434
     vdW Attraction     -47.43795
     Net vdW             47.05639
 Electrostatic          -29.54685
 
     RMS gradient =  4.46E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3         40   37     0      1.445    1.398    0.047     0.878     6.168
 N1 #1      C11 #13       40    1     0      1.485    1.446    0.039     0.500     4.922
 N1 #1      C12 #14       40    1     0      1.485    1.446    0.039     0.499     4.922
 N2 #2      C7 #9         34   37     0      1.484    1.450    0.034     0.337     4.347
 N2 #2      C13 #15       34    1     0      1.487    1.480    0.007     0.014     3.844
 N2 #2      C14 #16       34    1     0      1.487    1.480    0.007     0.014     3.844
 N2 #2      H1 #17        34   36     0      1.046    1.028    0.018     0.134     6.163
 C1 #3      C2 #4         37   37     0      1.407    1.374    0.033     0.412     5.573
 C1 #3      C6 #8         37   37     0      1.439    1.374    0.065     1.474     5.573
 C2 #4      C3 #5         37   37     0      1.389    1.374    0.015     0.092     5.573
 C2 #4      H2 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #5      C4 #6         37   37     0      1.390    1.374    0.016     0.105     5.573
 C3 #5      H3 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #6      C5 #7         37   37     0      1.401    1.374    0.027     0.284     5.573
 C4 #6      H4 #20        37    5     0      1.090    1.084    0.006     0.013     5.306
 C5 #7      C6 #8         37   37     0      1.420    1.374    0.046     0.765     5.573
 C5 #7      C10 #12       37   37     0      1.404    1.374    0.030     0.350     5.573
 C6 #8      C7 #9         37   37     0      1.429    1.374    0.055     1.082     5.573
 C7 #9      C8 #10        37   37     0      1.402    1.374    0.028     0.292     5.573
 C8 #10     C9 #11        37   37     0      1.388    1.374    0.014     0.073     5.573
 C8 #10     H5 #21        37    5     0      1.086    1.084    0.002     0.001     5.306
 C9 #11     C10 #12       37   37     0      1.392    1.374    0.018     0.127     5.573
 C9 #11     H6 #22        37    5     0      1.089    1.084    0.005     0.008     5.306
 C10 #12    H7 #23        37    5     0      1.091    1.084    0.007     0.018     5.306
 C11 #13    H8 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #13    H9 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #13    H10 #26        1    5     0      1.096    1.093    0.003     0.002     4.766
 C12 #14    H11 #27        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #14    H12 #28        1    5     0      1.096    1.093    0.003     0.002     4.766
 C12 #14    H13 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 C13 #15    H14 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #15    H15 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #15    H16 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #16    H17 #33        1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #16    H18 #34        1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #16    H19 #35        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     7.5003


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C11   37   40    1    0     109.836    107.349      2.487      0.111      0.835
 C1   N1 #1      C12   37   40    1    0     109.836    107.349      2.487      0.111      0.835
 C11  N1 #1      C12    1   40    1    0     111.418    113.703     -2.285      0.124      1.064
 C7   N2 #2      C13   37   34    1    0     112.432    109.045      3.387      0.280      1.141
 C7   N2 #2      C14   37   34    1    0     112.432    109.045      3.387      0.280      1.141
 C7   N2 #2      H1    37   34   36    0     102.321    108.668     -6.347      0.661      0.717
 C13  N2 #2      C14    1   34    1    0     115.970    112.251      3.719      0.255      0.862
 C13  N2 #2      H1     1   34   36    0     106.148    111.206     -5.058      0.334      0.576
 C14  N2 #2      H1     1   34   36    0     106.148    111.206     -5.058      0.334      0.576
 N1   C1 #3      C2    40   37   37    0     120.945    121.633     -0.688      0.011      1.045
 N1   C1 #3      C6    40   37   37    0     119.136    121.633     -2.497      0.145      1.045
 C2   C1 #3      C6    37   37   37    0     119.919    119.977     -0.058      0.000      0.669
 C1   C2 #4      C3    37   37   37    0     120.769    119.977      0.792      0.009      0.669
 C1   C2 #4      H2    37   37    5    0     121.216    120.571      0.645      0.005      0.563
 C3   C2 #4      H2    37   37    5    0     118.015    120.571     -2.556      0.082      0.563
 C2   C3 #5      C4    37   37   37    0     119.928    119.977     -0.049      0.000      0.669
 C2   C3 #5      H3    37   37    5    0     120.125    120.571     -0.446      0.002      0.563
 C4   C3 #5      H3    37   37    5    0     119.947    120.571     -0.624      0.005      0.563
 C3   C4 #6      C5    37   37   37    0     121.074    119.977      1.097      0.018      0.669
 C3   C4 #6      H4    37   37    5    0     118.314    120.571     -2.257      0.064      0.563
 C5   C4 #6      H4    37   37    5    0     120.612    120.571      0.041      0.000      0.563
 C4   C5 #7      C6    37   37   37    0     120.320    119.977      0.343      0.002      0.669
 C4   C5 #7      C10   37   37   37    0     119.180    119.977     -0.797      0.009      0.669
 C6   C5 #7      C10   37   37   37    0     120.500    119.977      0.523      0.004      0.669
 C1   C6 #8      C5    37   37   37    0     117.990    119.977     -1.987      0.059      0.669
 C1   C6 #8      C7    37   37   37    0     125.385    119.977      5.408      0.413      0.669
 C5   C6 #8      C7    37   37   37    0     116.625    119.977     -3.352      0.169      0.669
 N2   C7 #9      C6    34   37   37    0     119.288    116.423      2.865      0.182      1.030
 N2   C7 #9      C8    34   37   37    0     118.668    116.423      2.245      0.112      1.030
 C6   C7 #9      C8    37   37   37    0     122.044    119.977      2.067      0.062      0.669
 C7   C8 #10     C9    37   37   37    0     119.803    119.977     -0.174      0.000      0.669
 C7   C8 #10     H5    37   37    5    0     121.649    120.571      1.078      0.014      0.563
 C9   C8 #10     H5    37   37    5    0     118.548    120.571     -2.023      0.051      0.563
 C8   C9 #11     C10   37   37   37    0     119.676    119.977     -0.301      0.001      0.669
 C8   C9 #11     H6    37   37    5    0     120.513    120.571     -0.058      0.000      0.563
 C10  C9 #11     H6    37   37    5    0     119.811    120.571     -0.760      0.007      0.563
 C5   C10 #12    C9    37   37   37    0     121.353    119.977      1.376      0.028      0.669
 C5   C10 #12    H7    37   37    5    0     120.266    120.571     -0.305      0.001      0.563
 C9   C10 #12    H7    37   37    5    0     118.381    120.571     -2.190      0.060      0.563
 N1   C11 #13    H8    40    1    5    0     108.941    109.870     -0.929      0.014      0.719
 N1   C11 #13    H9    40    1    5    0     110.614    109.870      0.744      0.009      0.719
 N1   C11 #13    H10   40    1    5    0     112.697    109.870      2.827      0.123      0.719
 H8   C11 #13    H9     5    1    5    0     107.209    108.836     -1.627      0.030      0.516
 H8   C11 #13    H10    5    1    5    0     107.922    108.836     -0.914      0.010      0.516
 H9   C11 #13    H10    5    1    5    0     109.272    108.836      0.436      0.002      0.516
 N1   C12 #14    H11   40    1    5    0     110.615    109.870      0.745      0.009      0.719
 N1   C12 #14    H12   40    1    5    0     108.942    109.870     -0.928      0.014      0.719
 N1   C12 #14    H13   40    1    5    0     112.697    109.870      2.827      0.124      0.719
 H11  C12 #14    H12    5    1    5    0     107.208    108.836     -1.628      0.030      0.516
 H11  C12 #14    H13    5    1    5    0     109.271    108.836      0.435      0.002      0.516
 H12  C12 #14    H13    5    1    5    0     107.921    108.836     -0.915      0.010      0.516
 N2   C13 #15    H14   34    1    5    0     107.711    106.224      1.487      0.042      0.872
 N2   C13 #15    H15   34    1    5    0     108.916    106.224      2.692      0.136      0.872
 N2   C13 #15    H16   34    1    5    0     109.478    106.224      3.254      0.198      0.872
 H14  C13 #15    H15    5    1    5    0     109.469    108.836      0.633      0.005      0.516
 H14  C13 #15    H16    5    1    5    0     110.041    108.836      1.205      0.016      0.516
 H15  C13 #15    H16    5    1    5    0     111.152    108.836      2.316      0.060      0.516
 N2   C14 #16    H17   34    1    5    0     108.916    106.224      2.692      0.136      0.872
 N2   C14 #16    H18   34    1    5    0     107.712    106.224      1.488      0.042      0.872
 N2   C14 #16    H19   34    1    5    0     109.478    106.224      3.254      0.198      0.872
 H17  C14 #16    H18    5    1    5    0     109.468    108.836      0.632      0.005      0.516
 H17  C14 #16    H19    5    1    5    0     111.151    108.836      2.315      0.060      0.516
 H18  C14 #16    H19    5    1    5    0     110.041    108.836      1.205      0.016      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.2940


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C11   37   40    1    0     109.836      2.487      0.047      0.172      0.590
 C11  N1 #1      C1     1   40   37    0     109.836      2.487      0.039      0.037      0.153
 C1   N1 #1      C12   37   40    1    0     109.836      2.487      0.047      0.172      0.590
 C12  N1 #1      C1     1   40   37    0     109.836      2.487      0.039      0.037      0.153
 C11  N1 #1      C12    1   40    1    0     111.418     -2.285      0.039     -0.067      0.300
 C12  N1 #1      C11    1   40    1    0     111.418     -2.285      0.039     -0.067      0.300
 C7   N2 #2      C13   37   34    1    0     112.432      3.387      0.034      0.087      0.300
 C13  N2 #2      C7     1   34   37    0     112.432      3.387      0.007      0.018      0.300
 C7   N2 #2      C14   37   34    1    0     112.432      3.387      0.034      0.087      0.300
 C14  N2 #2      C7     1   34   37    0     112.432      3.387      0.007      0.018      0.300
 C7   N2 #2      H1    37   34   36    0     102.321     -6.347      0.034     -0.162      0.300
 H1   N2 #2      C7    36   34   37    0     102.321     -6.347      0.018     -0.028      0.100
 C13  N2 #2      C14    1   34    1    0     115.970      3.719      0.007      0.013      0.202
 C14  N2 #2      C13    1   34    1    0     115.970      3.719      0.007      0.013      0.202
 C13  N2 #2      H1     1   34   36    0     106.148     -5.058      0.007     -0.014      0.160
 H1   N2 #2      C13   36   34    1    0     106.148     -5.058      0.018      0.002     -0.009
 C14  N2 #2      H1     1   34   36    0     106.148     -5.058      0.007     -0.014      0.160
 H1   N2 #2      C14   36   34    1    0     106.148     -5.058      0.018      0.002     -0.009
 N1   C1 #3      C2    40   37   37    0     120.945     -0.688      0.047     -0.073      0.901
 C2   C1 #3      N1    37   37   40    0     120.945     -0.688      0.033     -0.025      0.429
 N1   C1 #3      C6    40   37   37    0     119.136     -2.497      0.047     -0.263      0.901
 C6   C1 #3      N1    37   37   40    0     119.136     -2.497      0.065     -0.174      0.429
 C2   C1 #3      C6    37   37   37    0     119.919     -0.058      0.033      0.002     -0.411
 C6   C1 #3      C2    37   37   37    0     119.919     -0.058      0.065      0.004     -0.411
 C1   C2 #4      C3    37   37   37    0     120.769      0.792      0.033     -0.027     -0.411
 C3   C2 #4      C1    37   37   37    0     120.769      0.792      0.015     -0.013     -0.411
 C1   C2 #4      H2    37   37    5    0     121.216      0.645      0.033      0.013      0.250
 H2   C2 #4      C1     5   37   37    0     121.216      0.645      0.003      0.001      0.279
 C3   C2 #4      H2    37   37    5    0     118.015     -2.556      0.015     -0.025      0.250
 H2   C2 #4      C3     5   37   37    0     118.015     -2.556      0.003     -0.006      0.279
 C2   C3 #5      C4    37   37   37    0     119.928     -0.049      0.015      0.001     -0.411
 C4   C3 #5      C2    37   37   37    0     119.928     -0.049      0.016      0.001     -0.411
 C2   C3 #5      H3    37   37    5    0     120.125     -0.446      0.015     -0.004      0.250
 H3   C3 #5      C2     5   37   37    0     120.125     -0.446      0.004     -0.001      0.279
 C4   C3 #5      H3    37   37    5    0     119.947     -0.624      0.016     -0.006      0.250
 H3   C3 #5      C4     5   37   37    0     119.947     -0.624      0.004     -0.002      0.279
 C3   C4 #6      C5    37   37   37    0     121.074      1.097      0.016     -0.019     -0.411
 C5   C4 #6      C3    37   37   37    0     121.074      1.097      0.027     -0.031     -0.411
 C3   C4 #6      H4    37   37    5    0     118.314     -2.257      0.016     -0.023      0.250
 H4   C4 #6      C3     5   37   37    0     118.314     -2.257      0.006     -0.009      0.279
 C5   C4 #6      H4    37   37    5    0     120.612      0.041      0.027      0.001      0.250
 H4   C4 #6      C5     5   37   37    0     120.612      0.041      0.006      0.000      0.279
 C4   C5 #7      C6    37   37   37    0     120.320      0.343      0.027     -0.010     -0.411
 C6   C5 #7      C4    37   37   37    0     120.320      0.343      0.046     -0.016     -0.411
 C4   C5 #7      C10   37   37   37    0     119.180     -0.797      0.027      0.023     -0.411
 C10  C5 #7      C4    37   37   37    0     119.180     -0.797      0.030      0.025     -0.411
 C6   C5 #7      C10   37   37   37    0     120.500      0.523      0.046     -0.025     -0.411
 C10  C5 #7      C6    37   37   37    0     120.500      0.523      0.030     -0.016     -0.411
 C1   C6 #8      C5    37   37   37    0     117.990     -1.987      0.065      0.133     -0.411
 C5   C6 #8      C1    37   37   37    0     117.990     -1.987      0.046      0.094     -0.411
 C1   C6 #8      C7    37   37   37    0     125.385      5.408      0.065     -0.361     -0.411
 C7   C6 #8      C1    37   37   37    0     125.385      5.408      0.055     -0.306     -0.411
 C5   C6 #8      C7    37   37   37    0     116.625     -3.352      0.046      0.158     -0.411
 C7   C6 #8      C5    37   37   37    0     116.625     -3.352      0.055      0.190     -0.411
 N2   C7 #9      C6    34   37   37    0     119.288      2.865      0.034      0.073      0.300
 C6   C7 #9      N2    37   37   34    0     119.288      2.865      0.055      0.118      0.300
 N2   C7 #9      C8    34   37   37    0     118.668      2.245      0.034      0.057      0.300
 C8   C7 #9      N2    37   37   34    0     118.668      2.245      0.028      0.047      0.300
 C6   C7 #9      C8    37   37   37    0     122.044      2.067      0.055     -0.117     -0.411
 C8   C7 #9      C6    37   37   37    0     122.044      2.067      0.028     -0.059     -0.411
 C7   C8 #10     C9    37   37   37    0     119.803     -0.174      0.028      0.005     -0.411
 C9   C8 #10     C7    37   37   37    0     119.803     -0.174      0.014      0.002     -0.411
 C7   C8 #10     H5    37   37    5    0     121.649      1.078      0.028      0.019      0.250
 H5   C8 #10     C7     5   37   37    0     121.649      1.078      0.002      0.001      0.279
 C9   C8 #10     H5    37   37    5    0     118.548     -2.023      0.014     -0.017      0.250
 H5   C8 #10     C9     5   37   37    0     118.548     -2.023      0.002     -0.003      0.279
 C8   C9 #11     C10   37   37   37    0     119.676     -0.301      0.014      0.004     -0.411
 C10  C9 #11     C8    37   37   37    0     119.676     -0.301      0.018      0.006     -0.411
 C8   C9 #11     H6    37   37    5    0     120.513     -0.058      0.014      0.000      0.250
 H6   C9 #11     C8     5   37   37    0     120.513     -0.058      0.005      0.000      0.279
 C10  C9 #11     H6    37   37    5    0     119.811     -0.760      0.018     -0.009      0.250
 H6   C9 #11     C10    5   37   37    0     119.811     -0.760      0.005     -0.002      0.279
 C5   C10 #12    C9    37   37   37    0     121.353      1.376      0.030     -0.043     -0.411
 C9   C10 #12    C5    37   37   37    0     121.353      1.376      0.018     -0.026     -0.411
 C5   C10 #12    H7    37   37    5    0     120.266     -0.305      0.030     -0.006      0.250
 H7   C10 #12    C5     5   37   37    0     120.266     -0.305      0.007     -0.001      0.279
 C9   C10 #12    H7    37   37    5    0     118.381     -2.190      0.018     -0.025      0.250
 H7   C10 #12    C9     5   37   37    0     118.381     -2.190      0.007     -0.010      0.279
 N1   C11 #13    H8    40    1    5    0     108.941     -0.929      0.039     -0.031      0.335
 H8   C11 #13    N1     5    1   40    0     108.941     -0.929      0.002      0.000      0.023
 N1   C11 #13    H9    40    1    5    0     110.614      0.744      0.039      0.024      0.335
 H9   C11 #13    N1     5    1   40    0     110.614      0.744      0.003      0.000      0.023
 N1   C11 #13    H10   40    1    5    0     112.697      2.827      0.039      0.093      0.335
 H10  C11 #13    N1     5    1   40    0     112.697      2.827      0.003      0.000      0.023
 H8   C11 #13    H9     5    1    5    0     107.209     -1.627      0.002     -0.001      0.115
 H9   C11 #13    H8     5    1    5    0     107.209     -1.627      0.003     -0.001      0.115
 H8   C11 #13    H10    5    1    5    0     107.922     -0.914      0.002     -0.001      0.115
 H10  C11 #13    H8     5    1    5    0     107.922     -0.914      0.003     -0.001      0.115
 H9   C11 #13    H10    5    1    5    0     109.272      0.436      0.003      0.000      0.115
 H10  C11 #13    H9     5    1    5    0     109.272      0.436      0.003      0.000      0.115
 N1   C12 #14    H11   40    1    5    0     110.615      0.745      0.039      0.024      0.335
 H11  C12 #14    N1     5    1   40    0     110.615      0.745      0.003      0.000      0.023
 N1   C12 #14    H12   40    1    5    0     108.942     -0.928      0.039     -0.030      0.335
 H12  C12 #14    N1     5    1   40    0     108.942     -0.928      0.003      0.000      0.023
 N1   C12 #14    H13   40    1    5    0     112.697      2.827      0.039      0.093      0.335
 H13  C12 #14    N1     5    1   40    0     112.697      2.827      0.003      0.000      0.023
 H11  C12 #14    H12    5    1    5    0     107.208     -1.628      0.003     -0.001      0.115
 H12  C12 #14    H11    5    1    5    0     107.208     -1.628      0.003     -0.001      0.115
 H11  C12 #14    H13    5    1    5    0     109.271      0.435      0.003      0.000      0.115
 H13  C12 #14    H11    5    1    5    0     109.271      0.435      0.003      0.000      0.115
 H12  C12 #14    H13    5    1    5    0     107.921     -0.915      0.003     -0.001      0.115
 H13  C12 #14    H12    5    1    5    0     107.921     -0.915      0.003     -0.001      0.115
 N2   C13 #15    H14   34    1    5    0     107.711      1.487      0.007      0.009      0.342
 H14  C13 #15    N2     5    1   34    0     107.711      1.487      0.001      0.000     -0.003
 N2   C13 #15    H15   34    1    5    0     108.916      2.692      0.007      0.016      0.342
 H15  C13 #15    N2     5    1   34    0     108.916      2.692      0.001      0.000     -0.003
 N2   C13 #15    H16   34    1    5    0     109.478      3.254      0.007      0.020      0.342
 H16  C13 #15    N2     5    1   34    0     109.478      3.254      0.001      0.000     -0.003
 H14  C13 #15    H15    5    1    5    0     109.469      0.633      0.001      0.000      0.115
 H15  C13 #15    H14    5    1    5    0     109.469      0.633      0.001      0.000      0.115
 H14  C13 #15    H16    5    1    5    0     110.041      1.205      0.001      0.000      0.115
 H16  C13 #15    H14    5    1    5    0     110.041      1.205      0.001      0.000      0.115
 H15  C13 #15    H16    5    1    5    0     111.152      2.316      0.001      0.001      0.115
 H16  C13 #15    H15    5    1    5    0     111.152      2.316      0.001      0.000      0.115
 N2   C14 #16    H17   34    1    5    0     108.916      2.692      0.007      0.016      0.342
 H17  C14 #16    N2     5    1   34    0     108.916      2.692      0.001      0.000     -0.003
 N2   C14 #16    H18   34    1    5    0     107.712      1.488      0.007      0.009      0.342
 H18  C14 #16    N2     5    1   34    0     107.712      1.488      0.001      0.000     -0.003
 N2   C14 #16    H19   34    1    5    0     109.478      3.254      0.007      0.020      0.342
 H19  C14 #16    N2     5    1   34    0     109.478      3.254      0.001      0.000     -0.003
 H17  C14 #16    H18    5    1    5    0     109.468      0.632      0.001      0.000      0.115
 H18  C14 #16    H17    5    1    5    0     109.468      0.632      0.001      0.000      0.115
 H17  C14 #16    H19    5    1    5    0     111.151      2.315      0.001      0.001      0.115
 H19  C14 #16    H17    5    1    5    0     111.151      2.315      0.001      0.000      0.115
 H18  C14 #16    H19    5    1    5    0     110.041      1.205      0.001      0.000      0.115
 H19  C14 #16    H18    5    1    5    0     110.041      1.205      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2086


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C11  C12 #14       37 40  1  1       -52.187      -0.299     -0.005
 C1   N1   C12  C11 #13       37 40  1  1        52.187      -0.299     -0.005
 C11  N1   C12  C1 #3          1 40  1 37       -52.965      -0.307     -0.005
 N1   C1   C2   C6 #8         40 37 37 37         0.000       0.000      0.046
 N1   C1   C6   C2 #4         40 37 37 37         0.000       0.000      0.046
 C2   C1   C6   N1 #1         37 37 37 40         0.000       0.000      0.046
 C1   C2   C3   H2 #18        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #5         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #3         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #19        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #6         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #4         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #20        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #7         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #5         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   C10 #12       37 37 37 37         0.000       0.000      0.035
 C4   C5   C10  C6 #8         37 37 37 37         0.000       0.000      0.035
 C6   C5   C10  C4 #6         37 37 37 37         0.000       0.000      0.035
 C1   C6   C5   C7 #9         37 37 37 37         0.000       0.000      0.035
 C1   C6   C7   C5 #7         37 37 37 37         0.000       0.000      0.035
 C5   C6   C7   C1 #3         37 37 37 37         0.000       0.000      0.035
 N2   C7   C6   C8 #10        34 37 37 37         0.000       0.000      0.035
 N2   C7   C8   C6 #8         34 37 37 37         0.000       0.000      0.035
 C6   C7   C8   N2 #2         37 37 37 34         0.000       0.000      0.035
 C7   C8   C9   H5 #21        37 37 37  5         0.000       0.000      0.015
 C7   C8   H5   C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C8   H5   C7 #9         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H6 #22        37 37 37  5         0.000       0.000      0.015
 C8   C9   H6   C10 #12       37 37  5 37         0.000       0.000      0.015
 C10  C9   H6   C8 #10        37 37  5 37         0.000       0.000      0.015
 C5   C10  C9   H7 #23        37 37 37  5         0.000       0.000      0.015
 C5   C10  H7   C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C10  H7   C5 #7         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9045


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      C2 #4      C3       40  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N1   C1 #3      C2 #4      H2       40  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 N1   C1 #3      C6 #8      C5       40  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #3      C6 #8      C7       40  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N2   C7 #9      C6 #8      C1       34  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N2   C7 #9      C6 #8      C5       34  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N2   C7 #9      C8 #10     C9       34  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N2   C7 #9      C8 #10     H5       34  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #1      C11 #13    H8       37  40   1   5     0    -172.309     0.013   0.000   0.000   0.329
 C1   N1 #1      C11 #13    H9       37  40   1   5     0     -54.710     0.006   0.000   0.000   0.329
 C1   N1 #1      C11 #13    H10      37  40   1   5     0      67.943     0.014   0.000   0.000   0.329
 C1   N1 #1      C12 #14    H11      37  40   1   5     0      54.710     0.006   0.000   0.000   0.329
 C1   N1 #1      C12 #14    H12      37  40   1   5     0     172.309     0.013   0.000   0.000   0.329
 C1   N1 #1      C12 #14    H13      37  40   1   5     0     -67.944     0.014   0.000   0.000   0.329
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C10      37  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C1   C6 #8      C7 #9      C8       37  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C2   C1 #3      N1 #1      C11      37  37  40   1     0     -61.438     3.345   0.000   4.336   0.370
 C2   C1 #3      N1 #1      C12      37  37  40   1     0      61.438     3.345   0.000   4.336   0.370
 C2   C1 #3      C6 #8      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #3      C6 #8      C7       37  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C10      37  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C7       37  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #7      C10 #12    C9       37  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C4   C5 #7      C10 #12    H7       37  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     C8       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     H6       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C1 #3      N1 #1      C11      37  37  40   1     0     118.562     3.714   0.000   4.336   0.370
 C6   C1 #3      N1 #1      C12      37  37  40   1     0    -118.562     3.714   0.000   4.336   0.370
 C6   C1 #3      C2 #4      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C7 #9      N2 #2      C13      37  37  34   1     0     113.463     0.000   0.000   0.000   0.000
 C6   C7 #9      N2 #2      C14      37  37  34   1     0    -113.463     0.000   0.000   0.000   0.000
 C6   C7 #9      N2 #2      H1       37  37  34  36     0       0.000     0.000   0.000   0.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   N2 #2      C13 #15    H14      37  34   1   5     0    -169.454     0.019   0.000   0.000   0.250
 C7   N2 #2      C13 #15    H15      37  34   1   5     0     -50.815     0.014   0.000   0.000   0.250
 C7   N2 #2      C13 #15    H16      37  34   1   5     0      70.907     0.020   0.000   0.000   0.250
 C7   N2 #2      C14 #16    H17      37  34   1   5     0      50.815     0.014   0.000   0.000   0.250
 C7   N2 #2      C14 #16    H18      37  34   1   5     0     169.454     0.019   0.000   0.000   0.250
 C7   N2 #2      C14 #16    H19      37  34   1   5     0     -70.906     0.020   0.000   0.000   0.250
 C7   C6 #8      C5 #7      C10      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H6       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C8   C7 #9      N2 #2      C13      37  37  34   1     0     -66.537     0.000   0.000   0.000   0.000
 C8   C7 #9      N2 #2      C14      37  37  34   1     0      66.537     0.000   0.000   0.000   0.000
 C8   C7 #9      N2 #2      H1       37  37  34  36     0     180.000     0.000   0.000   0.000   0.000
 C8   C9 #11     C10 #12    H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C5 #7      C4 #6      H4       37  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C11  N1 #1      C12 #14    H11       1  40   1   5     0     176.648     0.002   0.000   0.000   0.250
 C11  N1 #1      C12 #14    H12       1  40   1   5     0     -65.753     0.006   0.000   0.000   0.250
 C11  N1 #1      C12 #14    H13       1  40   1   5     0      53.994     0.006   0.000   0.000   0.250
 C12  N1 #1      C11 #13    H8        1  40   1   5     0      65.753     0.006   0.000   0.000   0.250
 C12  N1 #1      C11 #13    H9        1  40   1   5     0    -176.648     0.002   0.000   0.000   0.250
 C12  N1 #1      C11 #13    H10       1  40   1   5     0     -53.995     0.006   0.000   0.000   0.250
 C13  N2 #2      C14 #16    H17       1  34   1   5     0    -177.865     0.001   0.000   0.000   0.247
 C13  N2 #2      C14 #16    H18       1  34   1   5     0     -59.226     0.000   0.000   0.000   0.247
 C13  N2 #2      C14 #16    H19       1  34   1   5     0      60.414     0.000   0.000   0.000   0.247
 C14  N2 #2      C13 #15    H14       1  34   1   5     0      59.226     0.000   0.000   0.000   0.247
 C14  N2 #2      C13 #15    H15       1  34   1   5     0     177.865     0.001   0.000   0.000   0.247
 C14  N2 #2      C13 #15    H16       1  34   1   5     0     -60.414     0.000   0.000   0.000   0.247
 H1   N2 #2      C13 #15    H14      36  34   1   5     0     -58.362     0.000   0.000   0.000   0.259
 H1   N2 #2      C13 #15    H15      36  34   1   5     0      60.277     0.000   0.000   0.000   0.259
 H1   N2 #2      C13 #15    H16      36  34   1   5     0    -178.001     0.001   0.000   0.000   0.259
 H1   N2 #2      C14 #16    H17      36  34   1   5     0     -60.277     0.000   0.000   0.000   0.259
 H1   N2 #2      C14 #16    H18      36  34   1   5     0      58.362     0.000   0.000   0.000   0.259
 H1   N2 #2      C14 #16    H19      36  34   1   5     0     178.001     0.001   0.000   0.000   0.259
 H2   C2 #4      C3 #5      H3        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H3   C3 #5      C4 #6      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C8 #10     C9 #11     H6        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H6   C9 #11     C10 #12    H7        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    14.3230


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    31.833    47.056    94.494   -47.438   -29.547    14.323

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #2      N1 #1       2.646    3.452    5.187   -1.735   84.675  3.890  0.072 
 C1 #3      N2 #2       2.990    1.313    2.287   -0.974   -6.717  4.055  0.068 
 C2 #4      N2 #2       4.396   -0.056    0.024   -0.080    9.187  4.055  0.068 
 C3 #5      N1 #1       3.755   -0.046    0.178   -0.224    8.229  4.055  0.068 
 C4 #6      N1 #1       4.248   -0.063    0.037   -0.100    9.715  4.055  0.068 
 C4 #6      C1 #3       2.803    3.849    5.667   -1.818   -1.309  4.193  0.068 
 C5 #7      N1 #1       3.770   -0.049    0.170   -0.218    0.000  4.055  0.068 
 C5 #7      N2 #2       3.790   -0.052    0.159   -0.211    0.000  4.055  0.068 
 C5 #7      C2 #4       2.807    3.796    5.598   -1.802    0.000  4.193  0.068 
 C6 #8      C3 #5       2.836    3.429    5.117   -1.688    0.000  4.193  0.068 
 C7 #9      N1 #1       2.971    1.422    2.438   -1.016  -25.154  4.055  0.068 
 C7 #9      C2 #4       3.807   -0.028    0.227   -0.255   -3.526  4.193  0.068 
 C7 #9      C3 #5       4.262   -0.067    0.055   -0.122   -4.205  4.193  0.068 
 C7 #9      C4 #6       3.721    0.004    0.299   -0.295   -3.606  4.193  0.068 
 C8 #10     N1 #1       4.372   -0.057    0.026   -0.083    9.441  4.055  0.068 
 C8 #10     C1 #3       3.822   -0.032    0.216   -0.248   -0.965  4.193  0.068 
 C8 #10     C4 #6       4.211   -0.068    0.064   -0.132    1.754  4.193  0.068 
 C8 #10     C5 #7       2.810    3.756    5.546   -1.790    0.000  4.193  0.068 
 C9 #11     N2 #2       3.760   -0.047    0.175   -0.222    8.040  4.055  0.068 
 C9 #11     C1 #3       4.287   -0.066    0.051   -0.117   -1.149  4.193  0.068 
 C9 #11     C4 #6       3.705    0.011    0.315   -0.304    1.492  4.193  0.068 
 C9 #11     C6 #8       2.850    3.268    4.905   -1.637    0.000  4.193  0.068 
 C10 #12    N2 #2       4.257   -0.062    0.036   -0.099    9.483  4.055  0.068 
 C10 #12    C1 #3       3.746   -0.007    0.275   -0.283   -0.984  4.193  0.068 
 C10 #12    C2 #4       4.211   -0.068    0.064   -0.132    1.754  4.193  0.068 
 C10 #12    C3 #5       3.702    0.012    0.318   -0.305    1.494  4.193  0.068 
 C10 #12    C7 #9       2.774    4.260    6.203   -1.943   -4.816  4.193  0.068 
 C11 #13    N2 #2       3.576   -0.035    0.217   -0.252  -27.719  3.914  0.070 
 C11 #13    C2 #4       2.989    1.373    2.360   -0.987   -4.537  4.075  0.067 
 C11 #13    C3 #5       4.276   -0.061    0.036   -0.097   -4.250  4.075  0.067 
 C11 #13    C5 #7       4.653   -0.044    0.012   -0.056    0.000  4.075  0.067 
 C11 #13    C6 #8       3.497    0.076    0.436   -0.360    0.000  4.075  0.067 
 C11 #13    C7 #9       3.997   -0.066    0.085   -0.151   11.024  4.075  0.067 
 C12 #14    N2 #2       3.576   -0.035    0.217   -0.252  -27.719  3.914  0.070 
 C12 #14    C2 #4       2.989    1.373    2.360   -0.987   -4.537  4.075  0.067 
 C12 #14    C3 #5       4.276   -0.061    0.036   -0.097   -4.250  4.075  0.067 
 C12 #14    C5 #7       4.653   -0.044    0.012   -0.056    0.000  4.075  0.067 
 C12 #14    C6 #8       3.497    0.076    0.436   -0.360    0.000  4.075  0.067 
 C12 #14    C7 #9       3.997   -0.066    0.085   -0.151   11.024  4.075  0.067 
 C13 #15    N1 #1       3.499   -0.008    0.282   -0.290  -39.445  3.914  0.070 
 C13 #15    C1 #3       3.965   -0.065    0.094   -0.159    4.160  4.075  0.067 
 C13 #15    C5 #7       4.685   -0.042    0.011   -0.053    0.000  4.075  0.067 
 C13 #15    C6 #8       3.517    0.060    0.407   -0.347    0.000  4.075  0.067 
 C13 #15    C8 #10      3.078    0.942    1.761   -0.819   -6.007  4.075  0.067 
 C13 #15    C9 #11      4.359   -0.058    0.028   -0.086   -5.683  4.075  0.067 
 C13 #15    C12 #14     3.897   -0.068    0.077   -0.145   15.620  3.938  0.068 
 C14 #16    N1 #1       3.499   -0.008    0.282   -0.290  -39.445  3.914  0.070 
 C14 #16    C1 #3       3.965   -0.065    0.094   -0.159    4.160  4.075  0.067 
 C14 #16    C5 #7       4.685   -0.042    0.011   -0.053    0.000  4.075  0.067 
 C14 #16    C6 #8       3.517    0.060    0.407   -0.347    0.000  4.075  0.067 
 C14 #16    C8 #10      3.078    0.942    1.761   -0.819   -6.007  4.075  0.067 
 C14 #16    C9 #11      4.359   -0.058    0.028   -0.086   -5.683  4.075  0.067 
 C14 #16    C11 #13     3.897   -0.068    0.077   -0.145   15.620  3.938  0.068 
 H1 #17     N1 #1       1.658    1.532    2.160   -0.628  -73.330  2.602  0.017 
 H1 #17     C1 #3       2.352    1.269    1.948   -0.679    6.221  3.403  0.031 
 H1 #17     C6 #8       2.417    0.946    1.518   -0.572    0.000  3.403  0.031 
 H1 #17     C8 #10      3.276   -0.030    0.051   -0.080   -5.055  3.403  0.031 
 H1 #17     C11 #13     2.627    0.188    0.465   -0.277   20.601  3.276  0.033 
 H1 #17     C12 #14     2.627    0.188    0.465   -0.277   20.601  3.276  0.033 
 H2 #18     N1 #1       2.731    0.344    0.677   -0.333  -11.260  3.563  0.030 
 H2 #18     C4 #6       3.378   -0.001    0.104   -0.104   -1.634  3.793  0.025 
 H2 #18     C5 #7       3.894   -0.024    0.018   -0.041    0.000  3.793  0.025 
 H2 #18     C6 #8       3.459   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H2 #18     C11 #13     2.905    0.142    0.368   -0.225    6.221  3.599  0.028 
 H2 #18     C12 #14     2.905    0.142    0.368   -0.225    6.221  3.599  0.028 
 H3 #19     C1 #3       3.417   -0.007    0.090   -0.097    1.078  3.793  0.025 
 H3 #19     C5 #7       3.414   -0.006    0.091   -0.098    0.000  3.793  0.025 
 H3 #19     C6 #8       3.924   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H3 #19     H2 #18      2.446    0.074    0.226   -0.152    2.245  2.970  0.022 
 H4 #20     C1 #3       3.893   -0.024    0.018   -0.041    1.263  3.793  0.025 
 H4 #20     C2 #4       3.383   -0.002    0.102   -0.104   -1.632  3.793  0.025 
 H4 #20     C6 #8       3.439   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H4 #20     C9 #11      4.047   -0.022    0.011   -0.032   -1.824  3.793  0.025 
 H4 #20     C10 #12     2.657    0.863    1.353   -0.490   -2.070  3.793  0.025 
 H4 #20     H3 #19      2.451    0.071    0.221   -0.150    2.241  2.970  0.022 
 H5 #21     N2 #2       2.710    0.384    0.734   -0.350  -11.099  3.563  0.030 
 H5 #21     C5 #7       3.896   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H5 #21     C6 #8       3.466   -0.012    0.076   -0.088    0.000  3.793  0.025 
 H5 #21     C10 #12     3.379   -0.001    0.103   -0.104   -1.634  3.793  0.025 
 H5 #21     C13 #15     3.002    0.072    0.255   -0.182    8.209  3.599  0.028 
 H5 #21     C14 #16     3.002    0.072    0.255   -0.182    8.209  3.599  0.028 
 H6 #22     C5 #7       3.420   -0.007    0.089   -0.097    0.000  3.793  0.025 
 H6 #22     C6 #8       3.938   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H6 #22     C7 #9       3.405   -0.005    0.094   -0.099    3.936  3.793  0.025 
 H6 #22     H5 #21      2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 H7 #23     C3 #5       4.040   -0.022    0.011   -0.032   -1.827  3.793  0.025 
 H7 #23     C4 #6       2.652    0.878    1.373   -0.495   -2.074  3.793  0.025 
 H7 #23     C6 #8       3.441   -0.010    0.083   -0.093    0.000  3.793  0.025 
 H7 #23     C7 #9       3.864   -0.024    0.019   -0.043    4.632  3.793  0.025 
 H7 #23     C8 #10      3.382   -0.001    0.102   -0.104   -1.633  3.793  0.025 
 H7 #23     H4 #20      2.421    0.091    0.254   -0.163    3.024  2.970  0.022 
 H7 #23     H6 #22      2.452    0.070    0.220   -0.150    2.240  2.970  0.022 
 H8 #24     N2 #2       3.804   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H8 #24     C1 #3       3.338    0.007    0.120   -0.113    0.000  3.793  0.025 
 H8 #24     C2 #4       4.027   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H8 #24     C12 #14     2.736    0.364    0.696   -0.331    0.000  3.599  0.028 
 H8 #24     H1 #17      2.866   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H9 #25     N2 #2       3.554   -0.030    0.031   -0.060    0.000  3.563  0.030 
 H9 #25     C1 #3       2.620    1.002    1.538   -0.535    0.000  3.793  0.025 
 H9 #25     C2 #4       3.249    0.030    0.164   -0.134    0.000  3.793  0.025 
 H9 #25     C6 #8       3.402   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H9 #25     C7 #9       3.827   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H9 #25     C12 #14     3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H9 #25     C14 #16     3.560   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H9 #25     H1 #17      2.816   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H10 #26    C1 #3       2.754    0.573    0.962   -0.389    0.000  3.793  0.025 
 H10 #26    C2 #4       2.806    0.457    0.803   -0.346    0.000  3.793  0.025 
 H10 #26    C6 #8       4.058   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H10 #26    C12 #14     2.700    0.434    0.795   -0.361    0.000  3.599  0.028 
 H10 #26    H2 #18      2.351    0.153    0.349   -0.196    0.000  2.970  0.022 
 H11 #27    N2 #2       3.554   -0.030    0.031   -0.060    0.000  3.563  0.030 
 H11 #27    C1 #3       2.620    1.002    1.538   -0.535    0.000  3.793  0.025 
 H11 #27    C2 #4       3.249    0.030    0.164   -0.134    0.000  3.793  0.025 
 H11 #27    C6 #8       3.402   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H11 #27    C7 #9       3.827   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H11 #27    C11 #13     3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H11 #27    C13 #15     3.560   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H11 #27    H1 #17      2.816   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H12 #28    N2 #2       3.804   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H12 #28    C1 #3       3.338    0.007    0.120   -0.113    0.000  3.793  0.025 
 H12 #28    C2 #4       4.027   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H12 #28    C11 #13     2.736    0.364    0.696   -0.331    0.000  3.599  0.028 
 H12 #28    H1 #17      2.866   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H12 #28    H8 #24      2.562    0.020    0.133   -0.113    0.000  2.970  0.022 
 H12 #28    H10 #26     3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H13 #29    C1 #3       2.754    0.573    0.962   -0.389    0.000  3.793  0.025 
 H13 #29    C2 #4       2.806    0.457    0.803   -0.346    0.000  3.793  0.025 
 H13 #29    C6 #8       4.058   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H13 #29    C11 #13     2.701    0.434    0.795   -0.361    0.000  3.599  0.028 
 H13 #29    H2 #18      2.351    0.153    0.349   -0.196    0.000  2.970  0.022 
 H13 #29    H8 #24      3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H13 #29    H10 #26     2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H14 #30    N1 #1       3.688   -0.028    0.019   -0.047    0.000  3.563  0.030 
 H14 #30    C7 #9       3.387   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H14 #30    C14 #16     2.748    0.342    0.664   -0.322    0.000  3.599  0.028 
 H14 #30    H1 #17      2.335    0.051    0.186   -0.135    0.000  2.792  0.021 
 H15 #31    N1 #1       3.421   -0.028    0.050   -0.077    0.000  3.563  0.030 
 H15 #31    C1 #3       3.731   -0.024    0.030   -0.055    0.000  3.793  0.025 
 H15 #31    C6 #8       3.364    0.002    0.109   -0.107    0.000  3.793  0.025 
 H15 #31    C7 #9       2.638    0.932    1.445   -0.513    0.000  3.793  0.025 
 H15 #31    C8 #10      3.309    0.013    0.133   -0.120    0.000  3.793  0.025 
 H15 #31    C12 #14     3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H15 #31    C14 #16     3.441   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H15 #31    H1 #17      2.366    0.036    0.160   -0.124    0.000  2.792  0.021 
 H15 #31    H11 #27     2.895   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H16 #32    C7 #9       2.805    0.459    0.806   -0.347    0.000  3.793  0.025 
 H16 #32    C8 #10      2.891    0.308    0.594   -0.286    0.000  3.793  0.025 
 H16 #32    C14 #16     2.785    0.284    0.580   -0.296    0.000  3.599  0.028 
 H16 #32    H1 #17      2.955   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H16 #32    H5 #21      2.458    0.066    0.214   -0.147    0.000  2.970  0.022 
 H17 #33    N1 #1       3.421   -0.028    0.050   -0.077    0.000  3.563  0.030 
 H17 #33    C1 #3       3.731   -0.024    0.030   -0.055    0.000  3.793  0.025 
 H17 #33    C6 #8       3.364    0.002    0.109   -0.107    0.000  3.793  0.025 
 H17 #33    C7 #9       2.638    0.932    1.445   -0.513    0.000  3.793  0.025 
 H17 #33    C8 #10      3.309    0.013    0.133   -0.120    0.000  3.793  0.025 
 H17 #33    C11 #13     3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H17 #33    C13 #15     3.441   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H17 #33    H1 #17      2.366    0.036    0.160   -0.124    0.000  2.792  0.021 
 H17 #33    H9 #25      2.895   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H18 #34    N1 #1       3.688   -0.028    0.019   -0.047    0.000  3.563  0.030 
 H18 #34    C7 #9       3.387   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H18 #34    C13 #15     2.748    0.342    0.664   -0.322    0.000  3.599  0.028 
 H18 #34    H1 #17      2.335    0.051    0.186   -0.135    0.000  2.792  0.021 
 H18 #34    H14 #30     2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H18 #34    H16 #32     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H19 #35    C7 #9       2.805    0.459    0.806   -0.347    0.000  3.793  0.025 
 H19 #35    C8 #10      2.891    0.308    0.594   -0.286    0.000  3.793  0.025 
 H19 #35    C13 #15     2.785    0.284    0.580   -0.296    0.000  3.599  0.028 
 H19 #35    H1 #17      2.955   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H19 #35    H5 #21      2.458    0.066    0.214   -0.147    0.000  2.970  0.022 
 H19 #35    H14 #30     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H19 #35    H16 #32     2.600    0.009    0.111   -0.102    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAFNUW

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5        37    C6 #6        37    N1 #7        69    C7 #8        37
 C8 #9        37    C9 #10       37    C10 #11       1    O1 #12        6
 C11 #13       3    O2 #14        7    C12 #15       1    N2 #16       45
 O3 #17       32    O4 #18       32    O5 #19       32    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CB     C6 #6       CB     N1 #7       NPOX   C7 #8       CB  
 C8 #9       CB     C9 #10      CB     C10 #11     CR     O1 #12      OC=O
 C11 #13     COO    O2 #14      O=CO   C12 #15     CR     N2 #16      NO2 
 O3 #17      O2N    O4 #18      O2N    O5 #19      OXN    H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.143    C2 #2      0.280    C3 #3      0.000    C4 #4      0.143
 C5 #5     -0.143    C6 #6     -0.060    N1 #7      0.571    C7 #8      0.223
 C8 #9     -0.150    C9 #10    -0.143    C10 #11    0.000    O1 #12    -0.430
 C11 #13    0.659    O2 #14    -0.570    C12 #15    0.061    N2 #16     0.907
 O3 #17    -0.520    O4 #18    -0.520    O5 #19    -0.750    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.150    H7 #26     0.150    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    O1 #12     0.000
 C11 #13    0.000    O2 #14     0.000    C12 #15    0.000    N2 #16     0.000
 O3 #17     0.000    O4 #18     0.000    O5 #19     0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     48.79520
 
 Bond Stretching          4.80672
 Angle Bending           33.01349
 Out-of-Plane Bending     0.33313
 Stretch-Bend            -2.32150
 Bond Torsion
     Rotatable Bonds      5.95025
     Ring Bonds           0.63322
     Total Torsion        6.58347
 Nonbonded
     vdW Repulsion       63.80453
     vdW Attraction     -34.76420
     Net vdW             29.04033
 Electrostatic          -22.66045
 
     RMS gradient =  3.66E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.550    1.508    0.042     0.494     4.258
 C1 #1      C9 #10         1   37     0      1.511    1.486    0.025     0.216     4.957
 C1 #1      C10 #11        1    1     0      1.544    1.508    0.036     0.379     4.258
 C1 #1      H1 #20         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C2 #2      C3 #3          1    1     0      1.561    1.508    0.053     0.785     4.258
 C2 #2      O1 #12         1    6     0      1.436    1.418    0.018     0.108     5.047
 C2 #2      H2 #21         1    5     0      1.098    1.093    0.005     0.008     4.766
 C3 #3      C4 #4          1    1     0      1.543    1.508    0.035     0.355     4.258
 C3 #3      H3 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #3      H4 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #4      C5 #5          1   37     0      1.510    1.486    0.024     0.200     4.957
 C4 #4      C10 #11        1    1     0      1.540    1.508    0.032     0.291     4.258
 C4 #4      H5 #24         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C5 #5      C6 #6         37   37     0      1.380    1.374    0.006     0.013     5.573
 C5 #5      C9 #10        37   37     0      1.402    1.374    0.028     0.288     5.573
 C6 #6      N1 #7         37   69     0      1.391    1.352    0.039     0.541     5.396
 C6 #6      H6 #25        37    5     0      1.078    1.084   -0.006     0.012     5.306
 N1 #7      C7 #8         69   37     0      1.395    1.352    0.043     0.651     5.396
 N1 #7      O5 #19        69   32     0      1.269    1.261    0.008     0.025     6.098
 C7 #8      C8 #9         37   37     0      1.405    1.374    0.031     0.352     5.573
 C7 #8      N2 #16        37   45     0      1.429    1.431   -0.002     0.001     4.705
 C8 #9      C9 #10        37   37     0      1.373    1.374   -0.001     0.000     5.573
 C8 #9      H7 #26        37    5     0      1.085    1.084    0.001     0.000     5.306
 C10 #11    H8 #27         1    5     0      1.098    1.093    0.005     0.009     4.766
 C10 #11    H9 #28         1    5     0      1.096    1.093    0.003     0.003     4.766
 O1 #12     C11 #13        6    3     0      1.362    1.355    0.007     0.022     5.801
 C11 #13    O2 #14         3    7     0      1.222    1.222    0.000     0.000    12.950
 C11 #13    C12 #15        3    1     0      1.498    1.492    0.006     0.009     4.190
 C12 #15    H10 #29        1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #15    H11 #30        1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #15    H12 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 N2 #16     O3 #17        45   32     0      1.238    1.233    0.005     0.018     9.420
 N2 #16     O4 #18        45   32     0      1.238    1.233    0.005     0.019     9.420

      TOTAL BOND STRAIN ENERGY =     4.8067


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C9     1    1   37    0     107.584    108.617     -1.033      0.018      0.756
 C2   C1 #1      C10    1    1    1    0     101.041    109.608     -8.567      1.451      0.851
 C2   C1 #1      H1     1    1    5    0     116.882    110.549      6.333      0.535      0.636
 C9   C1 #1      C10   37    1    1    0      98.273    108.617    -10.344      1.901      0.756
 C9   C1 #1      H1    37    1    5    0     116.088    109.491      6.597      0.571      0.627
 C10  C1 #1      H1     1    1    5    0     114.452    110.549      3.903      0.207      0.636
 C1   C2 #2      C3     1    1    1    0     103.148    109.608     -6.460      0.814      0.851
 C1   C2 #2      O1     1    1    6    0     108.738    108.133      0.605      0.008      0.992
 C1   C2 #2      H2     1    1    5    0     111.096    110.549      0.547      0.004      0.636
 C3   C2 #2      O1     1    1    6    0     111.242    108.133      3.109      0.206      0.992
 C3   C2 #2      H2     1    1    5    0     112.162    110.549      1.613      0.036      0.636
 O1   C2 #2      H2     6    1    5    0     110.224    108.577      1.647      0.046      0.781
 C2   C3 #3      C4     1    1    1    0     103.438    109.608     -6.170      0.741      0.851
 C2   C3 #3      H3     1    1    5    0     111.338    110.549      0.789      0.009      0.636
 C2   C3 #3      H4     1    1    5    0     111.002    110.549      0.453      0.003      0.636
 C4   C3 #3      H3     1    1    5    0     110.645    110.549      0.096      0.000      0.636
 C4   C3 #3      H4     1    1    5    0     111.673    110.549      1.124      0.017      0.636
 H3   C3 #3      H4     5    1    5    0     108.707    108.836     -0.129      0.000      0.516
 C3   C4 #4      C5     1    1   37    0     108.085    108.617     -0.532      0.005      0.756
 C3   C4 #4      C10    1    1    1    0     100.722    109.608     -8.886      1.564      0.851
 C3   C4 #4      H5     1    1    5    0     116.363    110.549      5.814      0.452      0.636
 C5   C4 #4      C10   37    1    1    0      98.293    108.617    -10.324      1.894      0.756
 C5   C4 #4      H5    37    1    5    0     115.243    109.491      5.752      0.436      0.627
 C10  C4 #4      H5     1    1    5    0     115.789    110.549      5.240      0.369      0.636
 C4   C5 #5      C6     1   37   37    0     131.835    120.419     11.416      2.111      0.803
 C4   C5 #5      C9     1   37   37    0     107.028    120.419    -13.391      3.452      0.803
 C6   C5 #5      C9    37   37   37    0     121.128    119.977      1.151      0.019      0.669
 C5   C6 #6      N1    37   37   69    0     119.583    116.778      2.805      0.147      0.872
 C5   C6 #6      H6    37   37    5    0     126.417    120.571      5.846      0.405      0.563
 N1   C6 #6      H6    69   37    5    0     114.000    111.638      2.362      0.095      0.794
 C6   N1 #7      C7    37   69   37    0     117.758    116.447      1.311      0.046      1.223
 C6   N1 #7      O5    37   69   32    0     119.010    121.777     -2.767      0.192      1.123
 C7   N1 #7      O5    37   69   32    0     123.232    121.777      1.455      0.052      1.123
 N1   C7 #8      C8    69   37   37    0     124.046    116.778      7.268      0.959      0.872
 N1   C7 #8      N2    69   37   45    0     116.678    111.041      5.637      0.835      1.248
 C8   C7 #8      N2    37   37   45    0     119.276    112.337      6.939      1.119      1.114
 C7   C8 #9      C9    37   37   37    0     116.114    119.977     -3.863      0.225      0.669
 C7   C8 #9      H7    37   37    5    0     121.715    120.571      1.144      0.016      0.563
 C9   C8 #9      H7    37   37    5    0     122.171    120.571      1.600      0.031      0.563
 C1   C9 #10     C5     1   37   37    0     106.491    120.419    -13.928      3.747      0.803
 C1   C9 #10     C8     1   37   37    0     132.120    120.419     11.701      2.213      0.803
 C5   C9 #10     C8    37   37   37    0     121.368    119.977      1.391      0.028      0.669
 C1   C10 #11    C4     1    1    1    0      94.936    109.608    -14.672      4.427      0.851
 C1   C10 #11    H8     1    1    5    0     113.025    110.549      2.476      0.084      0.636
 C1   C10 #11    H9     1    1    5    0     113.277    110.549      2.728      0.102      0.636
 C4   C10 #11    H8     1    1    5    0     113.131    110.549      2.582      0.091      0.636
 C4   C10 #11    H9     1    1    5    0     113.095    110.549      2.546      0.089      0.636
 H8   C10 #11    H9     5    1    5    0     108.939    108.836      0.103      0.000      0.516
 C2   O1 #12     C11    1    6    3    0     114.958    108.055      6.903      0.918      0.923
 O1   C11 #13    O2     6    3    7    0     125.323    124.425      0.898      0.020      1.155
 O1   C11 #13    C12    6    3    1    0     110.059    109.716      0.343      0.003      1.043
 O2   C11 #13    C12    7    3    1    0     124.617    124.410      0.207      0.001      0.938
 C11  C12 #15    H10    3    1    5    0     109.830    108.385      1.445      0.029      0.650
 C11  C12 #15    H11    3    1    5    0     109.802    108.385      1.417      0.028      0.650
 C11  C12 #15    H12    3    1    5    0     109.346    108.385      0.961      0.013      0.650
 H10  C12 #15    H11    5    1    5    0     110.650    108.836      1.814      0.037      0.516
 H10  C12 #15    H12    5    1    5    0     108.550    108.836     -0.286      0.001      0.516
 H11  C12 #15    H12    5    1    5    0     108.629    108.836     -0.207      0.000      0.516
 C7   N2 #16     O3    37   45   32    0     116.815    117.857     -1.042      0.031      1.298
 C7   N2 #16     O4    37   45   32    0     116.813    117.857     -1.044      0.031      1.298
 O3   N2 #16     O4    32   45   32    0     126.042    128.036     -1.994      0.130      1.467

     TOTAL ANGLE STRAIN ENERGY =    33.0135


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C9     1    1   37    0     107.584     -1.033      0.042     -0.017      0.152
 C9   C1 #1      C2    37    1    1    0     107.584     -1.033      0.025     -0.017      0.260
 C2   C1 #1      C10    1    1    1    0     101.041     -8.567      0.042     -0.186      0.206
 C10  C1 #1      C2     1    1    1    0     101.041     -8.567      0.036     -0.162      0.206
 C2   C1 #1      H1     1    1    5    0     116.882      6.333      0.042      0.151      0.227
 H1   C1 #1      C2     5    1    1    0     116.882      6.333     -0.002     -0.002      0.070
 C9   C1 #1      C10   37    1    1    0      98.273    -10.344      0.025     -0.171      0.260
 C10  C1 #1      C9     1    1   37    0      98.273    -10.344      0.036     -0.144      0.152
 C9   C1 #1      H1    37    1    5    0     116.088      6.597      0.025      0.120      0.287
 H1   C1 #1      C9     5    1   37    0     116.088      6.597     -0.002     -0.002      0.074
 C10  C1 #1      H1     1    1    5    0     114.452      3.903      0.036      0.081      0.227
 H1   C1 #1      C10    5    1    1    0     114.452      3.903     -0.002     -0.001      0.070
 C1   C2 #2      C3     1    1    1    0     103.148     -6.460      0.042     -0.140      0.206
 C3   C2 #2      C1     1    1    1    0     103.148     -6.460      0.053     -0.178      0.206
 C1   C2 #2      O1     1    1    6    0     108.738      0.605      0.042      0.011      0.173
 O1   C2 #2      C1     6    1    1    0     108.738      0.605      0.018      0.011      0.417
 C1   C2 #2      H2     1    1    5    0     111.096      0.547      0.042      0.013      0.227
 H2   C2 #2      C1     5    1    1    0     111.096      0.547      0.005      0.000      0.070
 C3   C2 #2      O1     1    1    6    0     111.242      3.109      0.053      0.072      0.173
 O1   C2 #2      C3     6    1    1    0     111.242      3.109      0.018      0.057      0.417
 C3   C2 #2      H2     1    1    5    0     112.162      1.613      0.053      0.049      0.227
 H2   C2 #2      C3     5    1    1    0     112.162      1.613      0.005      0.001      0.070
 O1   C2 #2      H2     6    1    5    0     110.224      1.647      0.018      0.032      0.436
 H2   C2 #2      O1     5    1    6    0     110.224      1.647      0.005      0.000      0.013
 C2   C3 #3      C4     1    1    1    0     103.438     -6.170      0.053     -0.170      0.206
 C4   C3 #3      C2     1    1    1    0     103.438     -6.170      0.035     -0.112      0.206
 C2   C3 #3      H3     1    1    5    0     111.338      0.789      0.053      0.024      0.227
 H3   C3 #3      C2     5    1    1    0     111.338      0.789      0.003      0.000      0.070
 C2   C3 #3      H4     1    1    5    0     111.002      0.453      0.053      0.014      0.227
 H4   C3 #3      C2     5    1    1    0     111.002      0.453      0.003      0.000      0.070
 C4   C3 #3      H3     1    1    5    0     110.645      0.096      0.035      0.002      0.227
 H3   C3 #3      C4     5    1    1    0     110.645      0.096      0.003      0.000      0.070
 C4   C3 #3      H4     1    1    5    0     111.673      1.124      0.035      0.023      0.227
 H4   C3 #3      C4     5    1    1    0     111.673      1.124      0.003      0.001      0.070
 H3   C3 #3      H4     5    1    5    0     108.707     -0.129      0.003      0.000      0.115
 H4   C3 #3      H3     5    1    5    0     108.707     -0.129      0.003      0.000      0.115
 C3   C4 #4      C5     1    1   37    0     108.085     -0.532      0.035     -0.007      0.152
 C5   C4 #4      C3    37    1    1    0     108.085     -0.532      0.024     -0.008      0.260
 C3   C4 #4      C10    1    1    1    0     100.722     -8.886      0.035     -0.162      0.206
 C10  C4 #4      C3     1    1    1    0     100.722     -8.886      0.032     -0.146      0.206
 C3   C4 #4      H5     1    1    5    0     116.363      5.814      0.035      0.117      0.227
 H5   C4 #4      C3     5    1    1    0     116.363      5.814     -0.002     -0.002      0.070
 C5   C4 #4      C10   37    1    1    0      98.293    -10.324      0.024     -0.164      0.260
 C10  C4 #4      C5     1    1   37    0      98.293    -10.324      0.032     -0.125      0.152
 C5   C4 #4      H5    37    1    5    0     115.243      5.752      0.024      0.101      0.287
 H5   C4 #4      C5     5    1   37    0     115.243      5.752     -0.002     -0.003      0.074
 C10  C4 #4      H5     1    1    5    0     115.789      5.240      0.032      0.095      0.227
 H5   C4 #4      C10    5    1    1    0     115.789      5.240     -0.002     -0.002      0.070
 C4   C5 #5      C6     1   37   37    0     131.835     11.416      0.024      0.337      0.485
 C6   C5 #5      C4    37   37    1    0     131.835     11.416      0.006      0.051      0.311
 C4   C5 #5      C9     1   37   37    0     107.028    -13.391      0.024     -0.396      0.485
 C9   C5 #5      C4    37   37    1    0     107.028    -13.391      0.028     -0.288      0.311
 C6   C5 #5      C9    37   37   37    0     121.128      1.151      0.006     -0.007     -0.411
 C9   C5 #5      C6    37   37   37    0     121.128      1.151      0.028     -0.033     -0.411
 C5   C6 #6      N1    37   37   69    0     119.583      2.805      0.006     -0.010     -0.244
 N1   C6 #6      C5    69   37   37    0     119.583      2.805      0.039     -0.152     -0.555
 C5   C6 #6      H6    37   37    5    0     126.417      5.846      0.006      0.021      0.250
 H6   C6 #6      C5     5   37   37    0     126.417      5.846     -0.006     -0.023      0.279
 N1   C6 #6      H6    69   37    5    0     114.000      2.362      0.039      0.090      0.391
 H6   C6 #6      N1     5   37   69    0     114.000      2.362     -0.006     -0.009      0.273
 C6   N1 #7      C7    37   69   37    0     117.758      1.311      0.039     -0.022     -0.169
 C7   N1 #7      C6    37   69   37    0     117.758      1.311      0.043     -0.024     -0.169
 C6   N1 #7      O5    37   69   32    0     119.010     -2.767      0.039     -0.113      0.418
 O5   N1 #7      C6    32   69   37    0     119.010     -2.767      0.008     -0.054      1.018
 C7   N1 #7      O5    37   69   32    0     123.232      1.455      0.043      0.065      0.418
 O5   N1 #7      C7    32   69   37    0     123.232      1.455      0.008      0.028      1.018
 N1   C7 #8      C8    69   37   37    0     124.046      7.268      0.043     -0.433     -0.555
 C8   C7 #8      N1    37   37   69    0     124.046      7.268      0.031     -0.136     -0.244
 N1   C7 #8      N2    69   37   45    0     116.678      5.637      0.043      0.181      0.300
 N2   C7 #8      N1    45   37   69    0     116.678      5.637     -0.002     -0.008      0.300
 C8   C7 #8      N2    37   37   45    0     119.276      6.939      0.031      0.160      0.300
 N2   C7 #8      C8    45   37   37    0     119.276      6.939     -0.002     -0.009      0.300
 C7   C8 #9      C9    37   37   37    0     116.114     -3.863      0.031      0.122     -0.411
 C9   C8 #9      C7    37   37   37    0     116.114     -3.863     -0.001     -0.003     -0.411
 C7   C8 #9      H7    37   37    5    0     121.715      1.144      0.031      0.022      0.250
 H7   C8 #9      C7     5   37   37    0     121.715      1.144      0.001      0.001      0.279
 C9   C8 #9      H7    37   37    5    0     122.171      1.600     -0.001     -0.001      0.250
 H7   C8 #9      C9     5   37   37    0     122.171      1.600      0.001      0.001      0.279
 C1   C9 #10     C5     1   37   37    0     106.491    -13.928      0.025     -0.428      0.485
 C5   C9 #10     C1    37   37    1    0     106.491    -13.928      0.028     -0.299      0.311
 C1   C9 #10     C8     1   37   37    0     132.120     11.701      0.025      0.360      0.485
 C8   C9 #10     C1    37   37    1    0     132.120     11.701     -0.001     -0.007      0.311
 C5   C9 #10     C8    37   37   37    0     121.368      1.391      0.028     -0.040     -0.411
 C8   C9 #10     C5    37   37   37    0     121.368      1.391     -0.001      0.001     -0.411
 C1   C10 #11    C4     1    1    1    0      94.936    -14.672      0.036     -0.277      0.206
 C4   C10 #11    C1     1    1    1    0      94.936    -14.672      0.032     -0.241      0.206
 C1   C10 #11    H8     1    1    5    0     113.025      2.476      0.036      0.051      0.227
 H8   C10 #11    C1     5    1    1    0     113.025      2.476      0.005      0.002      0.070
 C1   C10 #11    H9     1    1    5    0     113.277      2.728      0.036      0.057      0.227
 H9   C10 #11    C1     5    1    1    0     113.277      2.728      0.003      0.001      0.070
 C4   C10 #11    H8     1    1    5    0     113.131      2.582      0.032      0.047      0.227
 H8   C10 #11    C4     5    1    1    0     113.131      2.582      0.005      0.002      0.070
 C4   C10 #11    H9     1    1    5    0     113.095      2.546      0.032      0.046      0.227
 H9   C10 #11    C4     5    1    1    0     113.095      2.546      0.003      0.001      0.070
 H8   C10 #11    H9     5    1    5    0     108.939      0.103      0.005      0.000      0.115
 H9   C10 #11    H8     5    1    5    0     108.939      0.103      0.003      0.000      0.115
 C2   O1 #12     C11    1    6    3    0     114.958      6.903      0.018     -0.047     -0.153
 C11  O1 #12     C2     3    6    1    0     114.958      6.903      0.007      0.032      0.252
 O1   C11 #13    O2     6    3    7    0     125.323      0.898      0.007      0.008      0.494
 O2   C11 #13    O1     7    3    6    0     125.323      0.898      0.000      0.000      0.578
 O1   C11 #13    C12    6    3    1    0     110.059      0.343      0.007      0.005      0.732
 C12  C11 #13    O1     1    3    6    0     110.059      0.343      0.006      0.002      0.338
 O2   C11 #13    C12    7    3    1    0     124.617      0.207      0.000      0.000      0.856
 C12  C11 #13    O2     1    3    7    0     124.617      0.207      0.006      0.000      0.154
 C11  C12 #15    H10    3    1    5    0     109.830      1.445      0.006      0.003      0.157
 H10  C12 #15    C11    5    1    3    0     109.830      1.445      0.000      0.000      0.115
 C11  C12 #15    H11    3    1    5    0     109.802      1.417      0.006      0.003      0.157
 H11  C12 #15    C11    5    1    3    0     109.802      1.417      0.000      0.000      0.115
 C11  C12 #15    H12    3    1    5    0     109.346      0.961      0.006      0.002      0.157
 H12  C12 #15    C11    5    1    3    0     109.346      0.961      0.001      0.000      0.115
 H10  C12 #15    H11    5    1    5    0     110.650      1.814      0.000      0.000      0.115
 H11  C12 #15    H10    5    1    5    0     110.650      1.814      0.000      0.000      0.115
 H10  C12 #15    H12    5    1    5    0     108.550     -0.286      0.000      0.000      0.115
 H12  C12 #15    H10    5    1    5    0     108.550     -0.286      0.001      0.000      0.115
 H11  C12 #15    H12    5    1    5    0     108.629     -0.207      0.000      0.000      0.115
 H12  C12 #15    H11    5    1    5    0     108.629     -0.207      0.001      0.000      0.115
 C7   N2 #16     O3    37   45   32    0     116.815     -1.042     -0.002      0.001      0.300
 O3   N2 #16     C7    32   45   37    0     116.815     -1.042      0.005     -0.004      0.300
 C7   N2 #16     O4    37   45   32    0     116.813     -1.044     -0.002      0.001      0.300
 O4   N2 #16     C7    32   45   37    0     116.813     -1.044      0.005     -0.004      0.300
 O3   N2 #16     O4    32   45   32    0     126.042     -1.994      0.005     -0.008      0.300
 O4   N2 #16     O3    32   45   32    0     126.042     -1.994      0.005     -0.008      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.3215


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   C5   C6   C9 #10         1 37 37 37         1.126       0.001      0.040
 C4   C5   C9   C6 #6          1 37 37 37        -0.877       0.001      0.040
 C6   C5   C9   C4 #4         37 37 37  1         0.980       0.001      0.040
 C5   C6   N1   H6 #25        37 37 69  5         0.061       0.000      0.016
 C5   C6   H6   N1 #7         37 37  5 69        -0.066       0.000      0.016
 N1   C6   H6   C5 #5         69 37  5 37         0.058       0.000      0.016
 C6   N1   C7   O5 #19        37 69 37 32        -0.104       0.000      0.067
 C6   N1   O5   C7 #8         37 69 32 37         0.105       0.000      0.067
 C7   N1   O5   C6 #6         37 69 32 37        -0.110       0.000      0.067
 N1   C7   C8   N2 #16        69 37 37 45        -0.167       0.000      0.035
 N1   C7   N2   C8 #9         69 37 45 37         0.155       0.000      0.035
 C8   C7   N2   N1 #7         37 37 45 69        -0.159       0.000      0.035
 C7   C8   C9   H7 #26        37 37 37  5         0.000       0.000      0.015
 C7   C8   H7   C9 #10        37 37  5 37         0.000       0.000      0.015
 C9   C8   H7   C7 #8         37 37  5 37         0.000       0.000      0.015
 C1   C9   C5   C8 #9          1 37 37 37         1.275       0.001      0.040
 C1   C9   C8   C5 #5          1 37 37 37        -1.649       0.002      0.040
 C5   C9   C8   C1 #1         37 37 37  1         1.432       0.002      0.040
 O1   C11  O2   C12 #15        6  3  7  1         0.263       0.000      0.141
 O1   C11  C12  O2 #14         6  3  1  7        -0.229       0.000      0.141
 O2   C11  C12  O1 #12         7  3  1  6         0.261       0.000      0.141
 C7   N2   O3   O4 #18        37 45 32 32         5.534       0.101      0.150
 C7   N2   O4   O3 #17        37 45 32 32        -5.534       0.101      0.150
 O3   N2   O4   C7 #8         32 45 32 37         6.110       0.123      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3331


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1   1   1   1     5       1.320     1.268   0.144  -0.547   1.126
 C1   C2 #2      C3 #3      H3        1   1   1   5     0    -117.530    -0.061   0.639  -0.630   0.264
 C1   C2 #2      C3 #3      H4        1   1   1   5     0     121.217    -0.043   0.639  -0.630   0.264
 C1   C2 #2      O1 #12     C11       1   1   6   3     0    -168.905     0.021  -0.547   0.000   0.320
 C1   C9 #10     C5 #5      C4        1  37  37   1     5       0.474     0.000   0.000   6.000   0.000
 C1   C9 #10     C5 #5      C6        1  37  37  37     0    -178.502     0.005   0.000   7.000   0.000
 C1   C9 #10     C8 #9      C7        1  37  37  37     0     178.549     0.004   0.000   7.000   0.000
 C1   C9 #10     C8 #9      H7        1  37  37   5     0      -1.452     0.004   0.000   7.000   0.000
 C1   C10 #11    C4 #4      C3        1   1   1   1     5      56.626    -0.261   0.144  -0.547   1.126
 C1   C10 #11    C4 #4      C5        1   1   1  37     5     -53.671    -0.319   0.200  -0.800   1.500
 C1   C10 #11    C4 #4      H5        1   1   1   5     0    -176.973     0.000   0.639  -0.630   0.264
 C2   C1 #1      C9 #10     C5        1   1  37  37     0      69.344     0.393   0.000   0.449   0.000
 C2   C1 #1      C9 #10     C8        1   1  37  37     0    -108.937     0.402   0.000   0.449   0.000
 C2   C1 #1      C10 #11    C4        1   1   1   1     5     -55.793    -0.248   0.144  -0.547   1.126
 C2   C1 #1      C10 #11    H8        1   1   1   5     0    -173.511     0.002   0.639  -0.630   0.264
 C2   C1 #1      C10 #11    H9        1   1   1   5     0      61.966    -0.020   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      C5        1   1   1  37     0      66.082     0.008   0.000   0.000   0.300
 C2   C3 #3      C4 #4      C10       1   1   1   1     5     -36.408     0.315   0.144  -0.547   1.126
 C2   C3 #3      C4 #4      H5        1   1   1   5     0    -162.425     0.010   0.639  -0.630   0.264
 C2   O1 #12     C11 #13    O2        1   6   3   7     0      -0.697    -0.252   0.682   7.184  -0.935
 C2   O1 #12     C11 #13    C12       1   6   3   1     0     179.583     0.000  -1.244   5.482   0.365
 C3   C2 #2      C1 #1      C9        1   1   1  37     0     -68.336     0.014   0.000   0.000   0.300
 C3   C2 #2      C1 #1      C10       1   1   1   1     5      34.117     0.402   0.144  -0.547   1.126
 C3   C2 #2      C1 #1      H1        1   1   1   5     0     158.989     0.012   0.639  -0.630   0.264
 C3   C2 #2      O1 #12     C11       1   1   6   3     0      78.167    -0.262  -0.547   0.000   0.320
 C3   C4 #4      C5 #5      C6        1   1  37  37     0     109.056     0.401   0.000   0.449   0.000
 C3   C4 #4      C5 #5      C9        1   1  37  37     0     -69.767     0.395   0.000   0.449   0.000
 C3   C4 #4      C10 #11    H8        1   1   1   5     0     174.258     0.001   0.639  -0.630   0.264
 C3   C4 #4      C10 #11    H9        1   1   1   5     0     -61.281    -0.011   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      O1        1   1   1   6     0     117.726     1.668  -0.688   1.757   0.477
 C4   C3 #3      C2 #2      H2        1   1   1   5     0    -118.301    -0.057   0.639  -0.630   0.264
 C4   C5 #5      C6 #6      N1        1  37  37  69     0    -179.174     0.001   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6        1  37  37   5     0       0.901     0.002   0.000   7.000   0.000
 C4   C5 #5      C9 #10     C8        1  37  37  37     0     178.980     0.002   0.000   7.000   0.000
 C4   C10 #11    C1 #1      C9        1   1   1  37     5      54.048    -0.329   0.200  -0.800   1.500
 C4   C10 #11    C1 #1      H1        1   1   1   5     0     177.709     0.000   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H3       37   1   1   5     0    -174.590     0.008   0.000   0.000   0.389
 C5   C4 #4      C3 #3      H4       37   1   1   5     0     -53.355     0.012   0.000   0.000   0.389
 C5   C4 #4      C10 #11    H8       37   1   1   5     0      63.962     0.004   0.000   0.000   0.389
 C5   C4 #4      C10 #11    H9       37   1   1   5     0    -171.578     0.019   0.000   0.000   0.389
 C5   C6 #6      N1 #7      C7       37  37  69  37     0       0.445     0.000   0.000   7.000   0.000
 C5   C6 #6      N1 #7      O5       37  37  69  32     0    -179.674     0.000   0.000   7.000   0.000
 C5   C9 #10     C1 #1      C10      37  37   1   1     5     -35.080     0.000   0.000   0.000   0.000
 C5   C9 #10     C1 #1      H1       37  37   1   5     0    -157.555     0.059   0.000  -0.420   0.391
 C5   C9 #10     C8 #9      C7       37  37  37  37     0       0.480     0.000   0.000   7.000   0.000
 C5   C9 #10     C8 #9      H7       37  37  37   5     0    -179.522     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      C10      37  37   1   1     0    -146.740     0.135   0.000   0.449   0.000
 C6   C5 #5      C4 #4      H5       37  37   1   5     0     -23.043     0.201   0.000  -0.420   0.391
 C6   C5 #5      C9 #10     C8       37  37  37  37     0       0.005     0.000   0.000   7.000   0.000
 C6   N1 #7      C7 #8      C8       37  69  37  37     0       0.066     0.000   0.000   7.000   0.000
 C6   N1 #7      C7 #8      N2       37  69  37  45     0     179.878     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      C9       69  37  37  37     0      -0.489     0.001   0.000   7.000   0.000
 N1   C7 #8      C8 #9      C9       69  37  37  37     0      -0.524     0.001   0.000   7.000   0.000
 N1   C7 #8      C8 #9      H7       69  37  37   5     0     179.477     0.001   0.000   7.000   0.000
 N1   C7 #8      N2 #16     O3       69  37  45  32     0     -93.589     1.793   0.000   1.800   0.000
 N1   C7 #8      N2 #16     O4       69  37  45  32     0      92.614     1.796   0.000   1.800   0.000
 C7   N1 #7      C6 #6      H6       37  69  37   5     0    -179.621     0.000   0.000   7.000   0.000
 C8   C7 #8      N1 #7      O5       37  37  69  32     0    -179.810     0.000   0.000   7.000   0.000
 C8   C7 #8      N2 #16     O3       37  37  45  32     0      86.233     1.792   0.000   1.800   0.000
 C8   C7 #8      N2 #16     O4       37  37  45  32     0     -87.564     1.797   0.000   1.800   0.000
 C8   C9 #10     C1 #1      C10      37  37   1   1     0     146.640     0.136   0.000   0.449   0.000
 C8   C9 #10     C1 #1      H1       37  37   1   5     0      24.165     0.184   0.000  -0.420   0.391
 C9   C1 #1      C2 #2      O1       37   1   1   6     0     173.492     0.009   0.000   0.000   0.300
 C9   C1 #1      C2 #2      H2       37   1   1   5     0      52.017     0.017   0.000   0.000   0.389
 C9   C1 #1      C10 #11    H8       37   1   1   5     0     -63.671     0.004   0.000   0.000   0.389
 C9   C1 #1      C10 #11    H9       37   1   1   5     0     171.807     0.018   0.000   0.000   0.389
 C9   C5 #5      C4 #4      C10      37  37   1   1     5      34.438     0.000   0.000   0.000   0.000
 C9   C5 #5      C4 #4      H5       37  37   1   5     0     158.134     0.056   0.000  -0.420   0.391
 C9   C5 #5      C6 #6      H6       37  37  37   5     0     179.586     0.000   0.000   7.000   0.000
 C9   C8 #9      C7 #8      N2       37  37  37  45     0     179.668     0.000   0.000   7.000   0.000
 C10  C1 #1      C2 #2      O1        1   1   1   6     0     -84.056     1.524  -0.688   1.757   0.477
 C10  C1 #1      C2 #2      H2        1   1   1   5     0     154.469     0.016   0.639  -0.630   0.264
 C10  C4 #4      C3 #3      H3        1   1   1   5     0      82.920    -0.177   0.639  -0.630   0.264
 C10  C4 #4      C3 #3      H4        1   1   1   5     0    -155.845     0.015   0.639  -0.630   0.264
 O1   C2 #2      C1 #1      H1        6   1   1   5     0      40.817    -0.052  -0.654   1.072   0.279
 O1   C2 #2      C3 #3      H3        6   1   1   5     0      -1.124    -0.375  -0.654   1.072   0.279
 O1   C2 #2      C3 #3      H4        6   1   1   5     0    -122.377     0.891  -0.654   1.072   0.279
 O1   C11 #13    C12 #15    H10       6   3   1   5     0     -60.285    -0.471   0.000  -0.624   0.330
 O1   C11 #13    C12 #15    H11       6   3   1   5     0      61.606    -0.482   0.000  -0.624   0.330
 O1   C11 #13    C12 #15    H12       6   3   1   5     0    -179.299     0.000   0.000  -0.624   0.330
 C11  O1 #12     C2 #2      H2        3   6   1   5     0     -46.898     0.447   0.572   0.000  -0.304
 O2   C11 #13    C12 #15    H10       7   3   1   5     0     119.993    -0.583   0.659  -1.407   0.308
 O2   C11 #13    C12 #15    H11       7   3   1   5     0    -118.116    -0.613   0.659  -1.407   0.308
 O2   C11 #13    C12 #15    H12       7   3   1   5     0       0.979     0.966   0.659  -1.407   0.308
 N2   C7 #8      N1 #7      O5       45  37  69  32     0       0.003     0.000   0.000   7.000   0.000
 N2   C7 #8      C8 #9      H7       45  37  37   5     0      -0.331     0.000   0.000   7.000   0.000
 O5   N1 #7      C6 #6      H6       32  69  37   5     0       0.260     0.000   0.000   7.000   0.000
 H1   C1 #1      C2 #2      H2        5   1   1   5     0     -80.658    -1.101   0.284  -1.386   0.314
 H1   C1 #1      C10 #11    H8        5   1   1   5     0      59.990    -0.826   0.284  -1.386   0.314
 H1   C1 #1      C10 #11    H9        5   1   1   5     0     -64.532    -0.922   0.284  -1.386   0.314
 H2   C2 #2      C3 #3      H3        5   1   1   5     0     122.849    -0.601   0.284  -1.386   0.314
 H2   C2 #2      C3 #3      H4        5   1   1   5     0       1.596     0.596   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H5        5   1   1   5     0     -43.097    -0.344   0.284  -1.386   0.314
 H4   C3 #3      C4 #4      H5        5   1   1   5     0      78.138    -1.091   0.284  -1.386   0.314
 H5   C4 #4      C10 #11    H8        5   1   1   5     0     -59.341    -0.811   0.284  -1.386   0.314
 H5   C4 #4      C10 #11    H9        5   1   1   5     0      65.120    -0.933   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.5835


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    12.330    29.040    63.805   -34.764   -22.660     5.950

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C2 #2       2.870    2.197    3.476   -1.279   -3.427  4.075  0.067 
 C6 #6      C1 #1       3.659   -0.014    0.255   -0.268   -0.583  4.075  0.067 
 C6 #6      C2 #2       4.120   -0.066    0.058   -0.124   -1.349  4.075  0.067 
 C6 #6      C3 #3       3.558    0.034    0.356   -0.322    0.000  4.075  0.067 
 N1 #7      C1 #1       4.271   -0.055    0.021   -0.076    6.297  3.891  0.070 
 N1 #7      C4 #4       3.860   -0.070    0.077   -0.147    5.219  3.891  0.070 
 C7 #8      C1 #1       3.835   -0.055    0.143   -0.198    2.047  4.075  0.067 
 C7 #8      C2 #2       4.600   -0.046    0.014   -0.060    4.449  4.075  0.067 
 C7 #8      C4 #4       4.207   -0.064    0.044   -0.108    2.491  4.075  0.067 
 C7 #8      C5 #5       2.722    5.085    7.275   -2.190   -2.869  4.193  0.068 
 C8 #9      C2 #2       3.551    0.038    0.364   -0.326   -2.905  4.075  0.067 
 C8 #9      C3 #3       4.138   -0.066    0.055   -0.120    0.000  4.075  0.067 
 C8 #9      C4 #4       3.660   -0.014    0.254   -0.268   -1.445  4.075  0.067 
 C8 #9      C6 #6       2.830    3.507    5.219   -1.712    0.785  4.193  0.068 
 C9 #10     C3 #3       2.889    2.045    3.272   -1.227    0.000  4.075  0.067 
 C9 #10     N1 #7       2.791    2.701    4.152   -1.451   -7.183  4.035  0.067 
 C10 #11    C6 #6       3.610    0.006    0.299   -0.293    0.000  4.075  0.067 
 C10 #11    C7 #8       4.521   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C10 #11    C8 #9       3.608    0.007    0.301   -0.294    0.000  4.075  0.067 
 O1 #12     C4 #4       3.445   -0.034    0.211   -0.245   -4.397  3.771  0.068 
 O1 #12     C5 #5       4.188   -0.055    0.028   -0.083    4.835  3.936  0.063 
 O1 #12     C9 #10      3.729   -0.054    0.124   -0.178    4.067  3.936  0.063 
 O1 #12     C10 #11     3.007    0.427    1.018   -0.591    0.000  3.771  0.068 
 C11 #13    C1 #1       3.678   -0.048    0.172   -0.220    6.317  3.961  0.068 
 C11 #13    C3 #3       3.089    0.609    1.288   -0.680    0.000  3.961  0.068 
 C11 #13    C4 #4       4.399   -0.051    0.017   -0.068    7.058  3.961  0.068 
 C11 #13    C10 #11     4.258   -0.058    0.027   -0.084    0.000  3.961  0.068 
 O2 #14     C1 #1       4.203   -0.048    0.015   -0.063   -6.386  3.747  0.067 
 O2 #14     C2 #2       2.692    1.758    2.886   -1.128  -14.496  3.747  0.067 
 O2 #14     C3 #3       3.141    0.151    0.570   -0.419    0.000  3.747  0.067 
 C12 #15    C2 #2       3.673   -0.051    0.163   -0.213    1.142  3.938  0.068 
 C12 #15    C3 #3       4.389   -0.050    0.017   -0.067    0.000  3.938  0.068 
 N2 #16     C5 #5       4.150   -0.069    0.062   -0.131  -10.289  4.115  0.069 
 N2 #16     C6 #6       3.673   -0.006    0.284   -0.290   -3.670  4.115  0.069 
 N2 #16     C9 #10      3.672   -0.005    0.286   -0.291   -8.710  4.115  0.069 
 O3 #17     C6 #6       4.364   -0.050    0.018   -0.067    2.367  3.955  0.064 
 O3 #17     N1 #7       3.127    0.175    0.639   -0.464  -23.275  3.738  0.073 
 O3 #17     C8 #9       3.114    0.498    1.105   -0.607    6.139  3.955  0.064 
 O3 #17     C9 #10      4.331   -0.051    0.020   -0.071    5.656  3.955  0.064 
 O4 #18     C6 #6       4.360   -0.050    0.018   -0.068    2.369  3.955  0.064 
 O4 #18     N1 #7       3.120    0.185    0.657   -0.472  -23.329  3.738  0.073 
 O4 #18     C8 #9       3.124    0.473    1.067   -0.594    6.120  3.955  0.064 
 O4 #18     C9 #10      4.334   -0.051    0.020   -0.071    5.652  3.955  0.064 
 O5 #19     C5 #5       3.543   -0.010    0.253   -0.264    7.460  3.955  0.064 
 O5 #19     C8 #9       3.636   -0.038    0.185   -0.223    7.601  3.955  0.064 
 O5 #19     C9 #10      4.059   -0.062    0.046   -0.109    8.697  3.955  0.064 
 O5 #19     N2 #16      2.740    2.060    3.321   -1.260  -60.721  3.850  0.070 
 O5 #19     O3 #17      3.309   -0.039    0.235   -0.274   38.552  3.620  0.076 
 O5 #19     O4 #18      3.296   -0.035    0.246   -0.281   38.705  3.620  0.076 
 H1 #20     C3 #3       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H1 #20     C4 #4       3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H1 #20     C5 #5       3.303    0.015    0.136   -0.121    0.000  3.793  0.025 
 H1 #20     C8 #9       2.942    0.239    0.494   -0.255    0.000  3.793  0.025 
 H1 #20     O1 #12      2.658    0.212    0.514   -0.302    0.000  3.325  0.035 
 H2 #21     C4 #4       3.191    0.002    0.125   -0.123    0.000  3.599  0.028 
 H2 #21     C5 #5       3.213    0.042    0.187   -0.145    0.000  3.793  0.025 
 H2 #21     C8 #9       3.394   -0.003    0.098   -0.101    0.000  3.793  0.025 
 H2 #21     C9 #10      2.660    0.852    1.337   -0.486    0.000  3.793  0.025 
 H2 #21     C10 #11     3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2 #21     C11 #13     2.561    0.899    1.424   -0.525    0.000  3.633  0.027 
 H2 #21     O2 #14      2.511    0.427    0.836   -0.409    0.000  3.280  0.036 
 H2 #21     H1 #20      2.760   -0.015    0.054   -0.070    0.000  2.970  0.022 
 H3 #22     C1 #1       3.177    0.005    0.132   -0.127    0.000  3.599  0.028 
 H3 #22     C5 #5       3.434   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H3 #22     C9 #10      3.889   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H3 #22     C10 #11     2.805    0.254    0.537   -0.283    0.000  3.599  0.028 
 H3 #22     O1 #12      2.500    0.530    0.977   -0.447    0.000  3.325  0.035 
 H3 #22     C11 #13     2.885    0.186    0.431   -0.245    0.000  3.633  0.027 
 H3 #22     O2 #14      3.040   -0.025    0.094   -0.119    0.000  3.280  0.036 
 H3 #22     H2 #21      2.973   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H4 #23     C1 #1       3.201    0.000    0.120   -0.121    0.000  3.599  0.028 
 H4 #23     C5 #5       2.682    0.778    1.239   -0.461    0.000  3.793  0.025 
 H4 #23     C6 #6       3.422   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H4 #23     C9 #10      3.253    0.029    0.162   -0.133    0.000  3.793  0.025 
 H4 #23     C10 #11     3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H4 #23     O1 #12      3.229   -0.034    0.051   -0.086    0.000  3.325  0.035 
 H4 #23     C11 #13     3.524   -0.027    0.040   -0.067    0.000  3.633  0.027 
 H4 #23     O2 #14      3.176   -0.035    0.054   -0.089    0.000  3.280  0.036 
 H4 #23     H2 #21      2.368    0.135    0.323   -0.187    0.000  2.970  0.022 
 H5 #24     C1 #1       3.311   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H5 #24     C2 #2       3.436   -0.026    0.051   -0.076    0.000  3.599  0.028 
 H5 #24     C6 #6       2.924    0.262    0.528   -0.266    0.000  3.793  0.025 
 H5 #24     C9 #10      3.304    0.014    0.135   -0.121    0.000  3.793  0.025 
 H5 #24     H3 #22      2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H5 #24     H4 #23      2.738   -0.013    0.060   -0.073    0.000  2.970  0.022 
 H6 #25     C4 #4       3.038    0.053    0.222   -0.169    1.736  3.599  0.028 
 H6 #25     C7 #8       3.327    0.009    0.124   -0.115    2.461  3.793  0.025 
 H6 #25     C8 #9       3.905   -0.024    0.017   -0.041   -1.889  3.793  0.025 
 H6 #25     C9 #10      3.436   -0.009    0.084   -0.094   -1.538  3.793  0.025 
 H6 #25     O5 #19      2.448    0.795    1.338   -0.543  -11.217  3.368  0.034 
 H6 #25     H5 #24      2.947   -0.022    0.024   -0.045    0.000  2.970  0.022 
 H7 #26     C1 #1       2.971    0.091    0.286   -0.195    1.774  3.599  0.028 
 H7 #26     C5 #5       3.414   -0.006    0.091   -0.098   -1.547  3.793  0.025 
 H7 #26     C6 #6       3.914   -0.024    0.016   -0.040   -0.760  3.793  0.025 
 H7 #26     N1 #7       3.452   -0.030    0.040   -0.070    6.092  3.526  0.030 
 H7 #26     N2 #16      2.693    0.563    0.972   -0.408   12.351  3.667  0.028 
 H7 #26     O3 #17      3.199   -0.030    0.066   -0.096   -7.971  3.368  0.034 
 H7 #26     O4 #18      3.220   -0.032    0.061   -0.092   -7.920  3.368  0.034 
 H7 #26     H1 #20      2.892   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H8 #27     C2 #2       3.398   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H8 #27     C3 #3       3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H8 #27     C5 #5       2.592    1.118    1.691   -0.573    0.000  3.793  0.025 
 H8 #27     C6 #6       3.682   -0.024    0.036   -0.060    0.000  3.793  0.025 
 H8 #27     C8 #9       3.676   -0.024    0.037   -0.060    0.000  3.793  0.025 
 H8 #27     C9 #10      2.592    1.118    1.691   -0.573    0.000  3.793  0.025 
 H8 #27     H1 #20      2.624    0.003    0.100   -0.097    0.000  2.970  0.022 
 H8 #27     H5 #24      2.637    0.001    0.094   -0.094    0.000  2.970  0.022 
 H9 #28     C2 #2       2.657    0.535    0.935   -0.400    0.000  3.599  0.028 
 H9 #28     C3 #3       2.634    0.595    1.018   -0.423    0.000  3.599  0.028 
 H9 #28     C5 #5       3.319    0.011    0.128   -0.117    0.000  3.793  0.025 
 H9 #28     C9 #10      3.324    0.010    0.126   -0.116    0.000  3.793  0.025 
 H9 #28     O1 #12      2.738    0.121    0.370   -0.249    0.000  3.325  0.035 
 H9 #28     H1 #20      2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H9 #28     H3 #22      2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H9 #28     H5 #24      2.669   -0.005    0.082   -0.087    0.000  2.970  0.022 
 H10 #29    O1 #12      2.616    0.275    0.610   -0.334    0.000  3.325  0.035 
 H10 #29    O2 #14      3.110   -0.031    0.071   -0.102    0.000  3.280  0.036 
 H11 #30    O1 #12      2.626    0.260    0.586   -0.326    0.000  3.325  0.035 
 H11 #30    O2 #14      3.100   -0.031    0.074   -0.105    0.000  3.280  0.036 
 H12 #31    O1 #12      3.280   -0.035    0.042   -0.077    0.000  3.325  0.035 
 H12 #31    O2 #14      2.554    0.332    0.698   -0.366    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAHPIO
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3         6    O4 #4         7
 N1 #5        10    C1 #6         3    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        3    C6 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20        5
 H10 #21      24    H11 #22      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CO   O2 #2       OC=O   O3 #3       -O-    O4 #4       O=CN
 N1 #5       NC=O   C1 #6       COO    C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      C=ON   C6 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HC  
 H10 #21     HOCO   H11 #22     HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.650    O3 #3     -0.435    O4 #4     -0.570
 N1 #5     -0.325    C1 #6      0.659    C2 #7      0.361    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.569    C6 #11     0.061    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.500    H11 #22    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H11 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.65978
 
 Bond Stretching          1.19494
 Angle Bending            5.95947
 Out-of-Plane Bending    -1.12952
 Stretch-Bend             0.48742
 Bond Torsion
     Rotatable Bonds     -0.39378
     Ring Bonds           0.00000
     Total Torsion       -0.39378
 Nonbonded
     vdW Repulsion       29.00086
     vdW Attraction     -18.51908
     Net vdW             10.48178
 Electrostatic           10.05946
 
     RMS gradient =  5.43E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #6          7    3     0      1.224    1.222    0.002     0.003    12.950
 O2 #2      C1 #6          6    3     0      1.350    1.355   -0.005     0.010     5.801
 O2 #2      H10 #21        6   24     0      0.981    0.981    0.000     0.000     7.403
 O3 #3      N1 #5          6   10     0      1.413    1.410    0.003     0.003     5.982
 O3 #3      H11 #22        6   21     0      0.981    0.972    0.009     0.045     7.794
 O4 #4      C5 #10         7    3     0      1.231    1.222    0.009     0.071    12.950
 N1 #5      C2 #7         10    1     0      1.471    1.436    0.035     0.386     4.664
 N1 #5      C5 #10        10    3     0      1.375    1.369    0.006     0.017     5.829
 C1 #6      C2 #7          3    1     0      1.525    1.492    0.033     0.316     4.190
 C2 #7      C3 #8          1    1     0      1.534    1.508    0.026     0.203     4.258
 C2 #7      H7 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #8      C4 #9          1    1     0      1.522    1.508    0.014     0.056     4.258
 C3 #8      H8 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #8      H9 #20         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #9      H4 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      H5 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      H6 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #10     C6 #11         3    1     0      1.507    1.492    0.015     0.067     4.190
 C6 #11     H1 #12         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     H2 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #11     H3 #14         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.1949


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O2 #2      H10    3    6   24    0     104.562    111.948     -7.386      0.733      0.583
 N1   O3 #3      H11   10    6   21    0     101.408     99.688      1.720      0.059      0.923
 O3   N1 #5      C2     6   10    1    0     114.002    108.865      5.137      0.658      1.179
 O3   N1 #5      C5     6   10    3    0     117.700    110.133      7.567      1.141      0.960
 C2   N1 #5      C5     1   10    3    0     122.972    119.600      3.372      0.200      0.821
 O1   C1 #6      O2     7    3    6    0     119.985    124.425     -4.440      0.515      1.155
 O1   C1 #6      C2     7    3    1    0     126.924    124.410      2.514      0.128      0.938
 O2   C1 #6      C2     6    3    1    0     113.088    109.716      3.372      0.254      1.043
 N1   C2 #7      C1    10    1    3    0     108.145    102.655      5.490      0.403      0.634
 N1   C2 #7      C3    10    1    1    0     113.452    109.960      3.492      0.274      1.050
 N1   C2 #7      H7    10    1    5    0     107.664    107.646      0.018      0.000      0.740
 C1   C2 #7      C3     3    1    1    0     110.778    107.517      3.261      0.177      0.777
 C1   C2 #7      H7     3    1    5    0     106.712    108.385     -1.673      0.040      0.650
 C3   C2 #7      H7     1    1    5    0     109.820    110.549     -0.729      0.007      0.636
 C2   C3 #8      C4     1    1    1    0     113.181    109.608      3.573      0.232      0.851
 C2   C3 #8      H8     1    1    5    0     110.487    110.549     -0.062      0.000      0.636
 C2   C3 #8      H9     1    1    5    0     109.405    110.549     -1.144      0.018      0.636
 C4   C3 #8      H8     1    1    5    0     109.147    110.549     -1.402      0.028      0.636
 C4   C3 #8      H9     1    1    5    0     108.257    110.549     -2.292      0.074      0.636
 H8   C3 #8      H9     5    1    5    0     106.096    108.836     -2.740      0.087      0.516
 C3   C4 #9      H4     1    1    5    0     110.056    110.549     -0.493      0.003      0.636
 C3   C4 #9      H5     1    1    5    0     111.046    110.549      0.497      0.003      0.636
 C3   C4 #9      H6     1    1    5    0     111.446    110.549      0.897      0.011      0.636
 H4   C4 #9      H5     5    1    5    0     108.006    108.836     -0.830      0.008      0.516
 H4   C4 #9      H6     5    1    5    0     107.623    108.836     -1.213      0.017      0.516
 H5   C4 #9      H6     5    1    5    0     108.536    108.836     -0.300      0.001      0.516
 O4   C5 #10     N1     7    3   10    0     123.009    127.152     -4.143      0.351      0.907
 O4   C5 #10     C6     7    3    1    0     121.215    124.410     -3.195      0.215      0.938
 N1   C5 #10     C6    10    3    1    0     115.769    112.735      3.034      0.194      0.984
 C5   C6 #11     H1     3    1    5    0     109.794    108.385      1.409      0.028      0.650
 C5   C6 #11     H2     3    1    5    0     109.392    108.385      1.007      0.014      0.650
 C5   C6 #11     H3     3    1    5    0     110.431    108.385      2.046      0.059      0.650
 H1   C6 #11     H2     5    1    5    0     108.792    108.836     -0.044      0.000      0.516
 H1   C6 #11     H3     5    1    5    0     110.220    108.836      1.384      0.021      0.516
 H2   C6 #11     H3     5    1    5    0     108.172    108.836     -0.664      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.9595


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O2 #2      H10    3    6   24    0     104.562     -7.386     -0.005      0.019      0.215
 H10  O2 #2      C1    24    6    3    0     104.562     -7.386      0.000      0.000      0.064
 N1   O3 #3      H11   10    6   21    0     101.408      1.720      0.003      0.005      0.419
 H11  O3 #3      N1    21    6   10    0     101.408      1.720      0.009      0.006      0.158
 O3   N1 #5      C2     6   10    1    0     114.002      5.137      0.003      0.013      0.374
 C2   N1 #5      O3     1   10    6    0     114.002      5.137      0.035     -0.011     -0.024
 O3   N1 #5      C5     6   10    3    0     117.700      7.567      0.003      0.026      0.513
 C5   N1 #5      O3     3   10    6    0     117.700      7.567      0.006      0.060      0.497
 C2   N1 #5      C5     1   10    3    0     122.972      3.372      0.035     -0.006     -0.021
 C5   N1 #5      C2     3   10    1    0     122.972      3.372      0.006      0.018      0.340
 O1   C1 #6      O2     7    3    6    0     119.985     -4.440      0.002     -0.011      0.578
 O2   C1 #6      O1     6    3    7    0     119.985     -4.440     -0.005      0.026      0.494
 O1   C1 #6      C2     7    3    1    0     126.924      2.514      0.002      0.009      0.856
 C2   C1 #6      O1     1    3    7    0     126.924      2.514      0.033      0.033      0.154
 O2   C1 #6      C2     6    3    1    0     113.088      3.372     -0.005     -0.030      0.732
 C2   C1 #6      O2     1    3    6    0     113.088      3.372      0.033      0.096      0.338
 N1   C2 #7      C1    10    1    3    0     108.145      5.490      0.035      0.094      0.195
 C1   C2 #7      N1     3    1   10    0     108.145      5.490      0.033      0.018      0.038
 N1   C2 #7      C3    10    1    1    0     113.452      3.492      0.035      0.104      0.338
 C3   C2 #7      N1     1    1   10    0     113.452      3.492      0.026      0.043      0.187
 N1   C2 #7      H7    10    1    5    0     107.664      0.018      0.035      0.000      0.261
 H7   C2 #7      N1     5    1   10    0     107.664      0.018      0.004      0.000      0.043
 C1   C2 #7      C3     3    1    1    0     110.778      3.261      0.033      0.025      0.092
 C3   C2 #7      C1     1    1    3    0     110.778      3.261      0.026      0.046      0.211
 C1   C2 #7      H7     3    1    5    0     106.712     -1.673      0.033     -0.022      0.157
 H7   C2 #7      C1     5    1    3    0     106.712     -1.673      0.004     -0.002      0.115
 C3   C2 #7      H7     1    1    5    0     109.820     -0.729      0.026     -0.011      0.227
 H7   C2 #7      C3     5    1    1    0     109.820     -0.729      0.004     -0.001      0.070
 C2   C3 #8      C4     1    1    1    0     113.181      3.573      0.026      0.049      0.206
 C4   C3 #8      C2     1    1    1    0     113.181      3.573      0.014      0.025      0.206
 C2   C3 #8      H8     1    1    5    0     110.487     -0.062      0.026     -0.001      0.227
 H8   C3 #8      C2     5    1    1    0     110.487     -0.062      0.004      0.000      0.070
 C2   C3 #8      H9     1    1    5    0     109.405     -1.144      0.026     -0.017      0.227
 H9   C3 #8      C2     5    1    1    0     109.405     -1.144      0.004     -0.001      0.070
 C4   C3 #8      H8     1    1    5    0     109.147     -1.402      0.014     -0.011      0.227
 H8   C3 #8      C4     5    1    1    0     109.147     -1.402      0.004     -0.001      0.070
 C4   C3 #8      H9     1    1    5    0     108.257     -2.292      0.014     -0.018      0.227
 H9   C3 #8      C4     5    1    1    0     108.257     -2.292      0.004     -0.002      0.070
 H8   C3 #8      H9     5    1    5    0     106.096     -2.740      0.004     -0.003      0.115
 H9   C3 #8      H8     5    1    5    0     106.096     -2.740      0.004     -0.003      0.115
 C3   C4 #9      H4     1    1    5    0     110.056     -0.493      0.014     -0.004      0.227
 H4   C4 #9      C3     5    1    1    0     110.056     -0.493      0.002      0.000      0.070
 C3   C4 #9      H5     1    1    5    0     111.046      0.497      0.014      0.004      0.227
 H5   C4 #9      C3     5    1    1    0     111.046      0.497      0.002      0.000      0.070
 C3   C4 #9      H6     1    1    5    0     111.446      0.897      0.014      0.007      0.227
 H6   C4 #9      C3     5    1    1    0     111.446      0.897      0.001      0.000      0.070
 H4   C4 #9      H5     5    1    5    0     108.006     -0.830      0.002      0.000      0.115
 H5   C4 #9      H4     5    1    5    0     108.006     -0.830      0.002      0.000      0.115
 H4   C4 #9      H6     5    1    5    0     107.623     -1.213      0.002     -0.001      0.115
 H6   C4 #9      H4     5    1    5    0     107.623     -1.213      0.001      0.000      0.115
 H5   C4 #9      H6     5    1    5    0     108.536     -0.300      0.002      0.000      0.115
 H6   C4 #9      H5     5    1    5    0     108.536     -0.300      0.001      0.000      0.115
 O4   C5 #10     N1     7    3   10    0     123.009     -4.143      0.009     -0.070      0.771
 N1   C5 #10     O4    10    3    7    0     123.009     -4.143      0.006     -0.023      0.353
 O4   C5 #10     C6     7    3    1    0     121.215     -3.195      0.009     -0.060      0.856
 C6   C5 #10     O4     1    3    7    0     121.215     -3.195      0.015     -0.019      0.154
 N1   C5 #10     C6    10    3    1    0     115.769      3.034      0.006      0.035      0.732
 C6   C5 #10     N1     1    3   10    0     115.769      3.034      0.015      0.026      0.223
 C5   C6 #11     H1     3    1    5    0     109.794      1.409      0.015      0.008      0.157
 H1   C6 #11     C5     5    1    3    0     109.794      1.409      0.000      0.000      0.115
 C5   C6 #11     H2     3    1    5    0     109.392      1.007      0.015      0.006      0.157
 H2   C6 #11     C5     5    1    3    0     109.392      1.007      0.001      0.000      0.115
 C5   C6 #11     H3     3    1    5    0     110.431      2.046      0.015      0.012      0.157
 H3   C6 #11     C5     5    1    3    0     110.431      2.046      0.001      0.000      0.115
 H1   C6 #11     H2     5    1    5    0     108.792     -0.044      0.000      0.000      0.115
 H2   C6 #11     H1     5    1    5    0     108.792     -0.044      0.001      0.000      0.115
 H1   C6 #11     H3     5    1    5    0     110.220      1.384      0.000      0.000      0.115
 H3   C6 #11     H1     5    1    5    0     110.220      1.384      0.001      0.000      0.115
 H2   C6 #11     H3     5    1    5    0     108.172     -0.664      0.001      0.000      0.115
 H3   C6 #11     H2     5    1    5    0     108.172     -0.664      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4874


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   N1   C2   C5 #10         6 10  1  3        21.937      -0.348     -0.033
 O3   N1   C5   C2 #7          6 10  3  1       -22.673      -0.372     -0.033
 C2   N1   C5   O3 #3          1 10  3  6        24.005      -0.417     -0.033
 O1   C1   O2   C2 #7          7  3  6  1         0.443       0.001      0.141
 O1   C1   C2   O2 #2          7  3  1  6        -0.480       0.001      0.141
 O2   C1   C2   O1 #1          6  3  1  7         0.417       0.001      0.141
 O4   C5   N1   C6 #11         7  3 10  1         0.830       0.002      0.129
 O4   C5   C6   N1 #5          7  3  1 10        -0.814       0.002      0.129
 N1   C5   C6   O4 #4         10  3  1  7         0.773       0.002      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.1295


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #6      O2 #2      H10       7   3   6  24     0       0.804     1.605   1.662   6.152  -0.058
 O1   C1 #6      C2 #7      N1        7   3   1  10     0     -16.254     2.328   0.338   2.772   2.145
 O1   C1 #6      C2 #7      C3        7   3   1   1     0     108.655     0.702   0.825   0.139   0.325
 O1   C1 #6      C2 #7      H7        7   3   1   5     0    -131.836    -0.392   0.659  -1.407   0.308
 O2   C1 #6      C2 #7      N1        6   3   1  10     0     164.267     0.077   0.000   0.400   0.300
 O2   C1 #6      C2 #7      C3        6   3   1   1     0     -70.824    -0.359  -0.117  -0.333   0.202
 O2   C1 #6      C2 #7      H7        6   3   1   5     0      48.685    -0.324   0.000  -0.624   0.330
 O3   N1 #5      C2 #7      C1        6  10   1   3     0      66.630     0.009   0.000   0.000   0.300
 O3   N1 #5      C2 #7      C3        6  10   1   1     0     -56.674    -0.261   0.159  -0.552   0.198
 O3   N1 #5      C2 #7      H7        6  10   1   5     0    -178.412     0.002  -0.162   0.832   0.552
 O3   N1 #5      C5 #10     O4        6  10   3   7     0     165.774     0.478   1.107   8.631  -0.452
 O3   N1 #5      C5 #10     C6        6  10   3   1     0     -15.148     0.829  -1.035   8.791   1.464
 O4   C5 #10     N1 #5      C2        7   3  10   1     0      13.127    -0.121  -0.319   6.294  -0.147
 O4   C5 #10     C6 #11     H1        7   3   1   5     0    -109.194    -0.750   0.659  -1.407   0.308
 O4   C5 #10     C6 #11     H2        7   3   1   5     0      10.122     0.897   0.659  -1.407   0.308
 O4   C5 #10     C6 #11     H3        7   3   1   5     0     129.066    -0.435   0.659  -1.407   0.308
 N1   C2 #7      C3 #8      C4       10   1   1   1     0     -64.182     0.004   0.000   0.000   0.300
 N1   C2 #7      C3 #8      H8       10   1   1   5     0      58.561     0.001   0.000   0.000   0.427
 N1   C2 #7      C3 #8      H9       10   1   1   5     0     175.010     0.007   0.000   0.000   0.427
 N1   C5 #10     C6 #11     H1       10   3   1   5     0      71.709     0.362  -0.412   0.693   0.087
 N1   C5 #10     C6 #11     H2       10   3   1   5     0    -168.974     0.029  -0.412   0.693   0.087
 N1   C5 #10     C6 #11     H3       10   3   1   5     0     -50.030     0.074  -0.412   0.693   0.087
 C1   C2 #7      N1 #5      C5        3   1  10   3     0    -139.813     0.440   3.100  -2.529   1.494
 C1   C2 #7      C3 #8      C4        3   1   1   1     0     173.969     0.002   0.066  -0.156   0.143
 C1   C2 #7      C3 #8      H8        3   1   1   5     0     -63.287    -0.139  -0.256   0.058   0.000
 C1   C2 #7      C3 #8      H9        3   1   1   5     0      53.162    -0.168  -0.256   0.058   0.000
 C2   N1 #5      O3 #3      H11       1  10   6  21     0     -84.736     0.389   0.875   0.180  -0.733
 C2   N1 #5      C5 #10     C6        1  10   3   1     0    -167.795     0.333   0.647   6.159   0.507
 C2   C1 #6      O2 #2      H10       1   3   6  24     0    -179.677     0.000  -1.166   5.078  -0.545
 C2   C3 #8      C4 #9      H4        1   1   1   5     0    -175.418     0.001   0.639  -0.630   0.264
 C2   C3 #8      C4 #9      H5        1   1   1   5     0     -55.875     0.070   0.639  -0.630   0.264
 C2   C3 #8      C4 #9      H6        1   1   1   5     0      65.263    -0.062   0.639  -0.630   0.264
 C3   C2 #7      N1 #5      C5        1   1  10   3     0      96.882     0.873  -1.027   0.694   0.948
 C4   C3 #8      C2 #7      H7        1   1   1   5     0      56.344     0.062   0.639  -0.630   0.264
 C5   N1 #5      O3 #3      H11       3  10   6  21     0     120.222    -1.032   0.529   0.000  -1.163
 C5   N1 #5      C2 #7      H7        3  10   1   5     0     -24.855    -1.748  -2.099   1.363   0.021
 H4   C4 #9      C3 #8      H8        5   1   1   5     0      61.098    -0.851   0.284  -1.386   0.314
 H4   C4 #9      C3 #8      H9        5   1   1   5     0     -53.962    -0.673   0.284  -1.386   0.314
 H5   C4 #9      C3 #8      H8        5   1   1   5     0    -179.359     0.000   0.284  -1.386   0.314
 H5   C4 #9      C3 #8      H9        5   1   1   5     0      65.580    -0.942   0.284  -1.386   0.314
 H6   C4 #9      C3 #8      H8        5   1   1   5     0     -58.221    -0.784   0.284  -1.386   0.314
 H6   C4 #9      C3 #8      H9        5   1   1   5     0    -173.282    -0.008   0.284  -1.386   0.314
 H7   C2 #7      C3 #8      H8        5   1   1   5     0     179.088     0.000   0.284  -1.386   0.314
 H7   C2 #7      C3 #8      H9        5   1   1   5     0     -64.463    -0.921   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.3938


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    20.147    10.482    29.001   -18.519    10.059    -0.394

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       2.828    0.433    1.070   -0.637   28.639  3.526  0.076 
 O4 #4      O3 #3       3.526   -0.076    0.076   -0.152   17.286  3.526  0.076 
 N1 #5      O1 #1       2.771    1.178    2.115   -0.937   16.336  3.717  0.070 
 N1 #5      O2 #2       3.627   -0.069    0.106   -0.175   14.291  3.742  0.071 
 C1 #6      O3 #3       2.939    0.681    1.390   -0.709  -23.914  3.799  0.067 
 C1 #6      O4 #4       4.095   -0.054    0.023   -0.077  -30.096  3.776  0.066 
 C2 #7      O4 #4       2.865    0.796    1.553   -0.757  -17.584  3.747  0.067 
 C3 #8      O1 #1       3.432   -0.036    0.200   -0.236    0.000  3.747  0.067 
 C3 #8      O2 #2       3.031    0.372    0.932   -0.561    0.000  3.771  0.068 
 C3 #8      O3 #3       2.951    0.578    1.245   -0.666    0.000  3.771  0.068 
 C3 #8      O4 #4       3.756   -0.067    0.064   -0.131    0.000  3.747  0.067 
 C4 #9      O3 #3       3.625   -0.064    0.112   -0.176    0.000  3.771  0.068 
 C4 #9      O4 #4       3.515   -0.053    0.149   -0.202    0.000  3.747  0.067 
 C4 #9      N1 #5       3.087    0.528    1.180   -0.652    0.000  3.914  0.070 
 C4 #9      C1 #6       3.888   -0.067    0.086   -0.153    0.000  3.961  0.068 
 C5 #10     O1 #1       4.025   -0.058    0.029   -0.086  -26.431  3.776  0.066 
 C5 #10     C1 #6       3.640   -0.034    0.210   -0.244   25.309  3.984  0.068 
 C5 #10     C3 #8       3.422    0.059    0.410   -0.351    0.000  3.961  0.068 
 C5 #10     C4 #9       3.432    0.052    0.397   -0.345    0.000  3.961  0.068 
 C6 #11     O3 #3       2.711    1.780    2.926   -1.146   -2.396  3.771  0.068 
 C6 #11     C2 #7       3.828   -0.066    0.097   -0.163    1.415  3.938  0.068 
 C6 #11     C4 #9       4.475   -0.046    0.013   -0.059    0.000  3.938  0.068 
 H1 #12     O3 #3       2.711    0.148    0.413   -0.266    0.000  3.325  0.035 
 H1 #12     O4 #4       3.034   -0.024    0.096   -0.120    0.000  3.280  0.036 
 H1 #12     N1 #5       2.814    0.219    0.494   -0.275    0.000  3.563  0.030 
 H2 #13     O4 #4       2.515    0.417    0.821   -0.404    0.000  3.280  0.036 
 H2 #13     N1 #5       3.347   -0.024    0.065   -0.089    0.000  3.563  0.030 
 H3 #14     O3 #3       2.637    0.242    0.560   -0.318    0.000  3.325  0.035 
 H3 #14     O4 #4       3.147   -0.034    0.061   -0.095    0.000  3.280  0.036 
 H3 #14     N1 #5       2.672    0.464    0.848   -0.383    0.000  3.563  0.030 
 H4 #15     C2 #7       3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H5 #16     O4 #4       3.191   -0.035    0.051   -0.087    0.000  3.280  0.036 
 H5 #16     N1 #5       3.422   -0.028    0.050   -0.077    0.000  3.563  0.030 
 H5 #16     C2 #7       2.786    0.282    0.577   -0.295    0.000  3.599  0.028 
 H5 #16     C5 #10      3.497   -0.026    0.045   -0.070    0.000  3.633  0.027 
 H6 #17     O3 #3       3.214   -0.034    0.054   -0.088    0.000  3.325  0.035 
 H6 #17     O4 #4       3.191   -0.035    0.051   -0.087    0.000  3.280  0.036 
 H6 #17     N1 #5       2.841    0.187    0.446   -0.258    0.000  3.563  0.030 
 H6 #17     C2 #7       2.864    0.182    0.429   -0.247    0.000  3.599  0.028 
 H6 #17     C5 #10      2.932    0.140    0.361   -0.221    0.000  3.633  0.027 
 H6 #17     C6 #11      3.687   -0.027    0.021   -0.048    0.000  3.599  0.028 
 H7 #18     O1 #1       3.173   -0.035    0.055   -0.090    0.000  3.280  0.036 
 H7 #18     O2 #2       2.558    0.388    0.774   -0.386    0.000  3.325  0.035 
 H7 #18     O3 #3       3.334   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H7 #18     O4 #4       2.464    0.551    1.011   -0.461    0.000  3.280  0.036 
 H7 #18     C4 #9       2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H7 #18     C5 #10      2.598    0.766    1.245   -0.479    0.000  3.633  0.027 
 H7 #18     H5 #16      2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H8 #19     O1 #1       3.384   -0.035    0.024   -0.059    0.000  3.280  0.036 
 H8 #19     O2 #2       3.476   -0.033    0.020   -0.053    0.000  3.325  0.035 
 H8 #19     O3 #3       2.648    0.227    0.536   -0.310    0.000  3.325  0.035 
 H8 #19     N1 #5       2.775    0.273    0.573   -0.301    0.000  3.563  0.030 
 H8 #19     C1 #6       2.797    0.299    0.598   -0.299    0.000  3.633  0.027 
 H8 #19     C5 #10      3.841   -0.025    0.013   -0.038    0.000  3.633  0.027 
 H8 #19     H4 #15      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H8 #19     H5 #16      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #19     H6 #17      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H8 #19     H7 #18      3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H9 #20     O2 #2       2.694    0.167    0.444   -0.277    0.000  3.325  0.035 
 H9 #20     N1 #5       3.442   -0.028    0.046   -0.075    0.000  3.563  0.030 
 H9 #20     C1 #6       2.700    0.482    0.857   -0.375    0.000  3.633  0.027 
 H9 #20     H4 #15      2.430    0.085    0.244   -0.159    0.000  2.970  0.022 
 H9 #20     H5 #16      2.520    0.036    0.161   -0.126    0.000  2.970  0.022 
 H9 #20     H6 #17      3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H9 #20     H7 #18      2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H10 #21    O1 #1       2.211   -0.007    0.066   -0.073  -31.391  2.443  0.019 
 H10 #21    C2 #7       3.217   -0.033    0.042   -0.074   13.762  3.276  0.033 
 H11 #22    O1 #1       2.214   -0.007    0.065   -0.072  -33.438  2.443  0.019 
 H11 #22    C1 #6       2.711    0.118    0.352   -0.235   31.708  3.299  0.033 
 H11 #22    C2 #7       2.712    0.101    0.327   -0.226   13.023  3.276  0.033 
 H11 #22    C3 #8       3.483   -0.029    0.015   -0.044    0.000  3.276  0.033 
 H11 #22    C5 #10      2.938   -0.001    0.138   -0.139   18.972  3.299  0.033 
 H11 #22    C6 #11      3.243   -0.033    0.038   -0.071    2.460  3.276  0.033 
 H11 #22    H3 #14      2.862   -0.021    0.015   -0.036    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAJTEQ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    O3 #4        32
 N1 #5        58    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    O1 #2       O3S    O2 #3       O3S    O3 #4       O3S 
 N1 #5       NPD+   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.820    O1 #2     -0.817    O2 #3     -0.817    O3 #4     -0.817
 N1 #5     -0.092    C1 #6      0.211    C2 #7     -0.150    C3 #8     -0.150
 C4 #9     -0.150    C5 #10     0.211    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150    H5 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2     -0.333    O2 #3     -0.333    O3 #4     -0.333
 N1 #5      1.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -56.77015
 
 Bond Stretching          1.14681
 Angle Bending            5.59022
 Out-of-Plane Bending     0.00498
 Stretch-Bend            -0.73828
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.01898
     Total Torsion        0.01898
 Nonbonded
     vdW Repulsion       31.30708
     vdW Attraction     -14.20036
     Net vdW             17.10672
 Electrostatic          -79.89959
 
     RMS gradient =  3.88E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.456    1.450    0.006     0.031    10.748
 S1 #1      O2 #3         18   32     0      1.456    1.450    0.006     0.031    10.748
 S1 #1      O3 #4         18   32     0      1.455    1.450    0.005     0.020    10.748
 S1 #1      N1 #5         18   58     0      1.827    1.783    0.044     0.321     2.568
 N1 #5      C1 #6         58   37     0      1.342    1.326    0.016     0.132     7.432
 N1 #5      C5 #10        58   37     0      1.342    1.326    0.016     0.132     7.432
 C1 #6      C2 #7         37   37     0      1.392    1.374    0.018     0.119     5.573
 C1 #6      H1 #11        37    5     0      1.085    1.084    0.001     0.001     5.306
 C2 #7      C3 #8         37   37     0      1.391    1.374    0.017     0.114     5.573
 C2 #7      H2 #12        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #8      C4 #9         37   37     0      1.391    1.374    0.017     0.114     5.573
 C3 #8      H3 #13        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #9      C5 #10        37   37     0      1.392    1.374    0.018     0.119     5.573
 C4 #9      H4 #14        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #10     H5 #15        37    5     0      1.085    1.084    0.001     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     1.1468


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     116.124    120.924     -4.800      0.819      1.569
 O1   S1 #1      O3    32   18   32    0     116.247    120.924     -4.677      0.777      1.569
 O1   S1 #1      N1    32   18   58    0     101.819    106.139     -4.320      0.671      1.592
 O2   S1 #1      O3    32   18   32    0     116.247    120.924     -4.677      0.777      1.569
 O2   S1 #1      N1    32   18   58    0     101.818    106.139     -4.321      0.671      1.592
 O3   S1 #1      N1    32   18   58    0     100.502    106.139     -5.637      1.153      1.592
 S1   N1 #5      C1    18   58   37    0     118.932    120.665     -1.733      0.067      1.005
 S1   N1 #5      C5    18   58   37    0     118.932    120.665     -1.733      0.067      1.005
 C1   N1 #5      C5    37   58   37    0     122.107    122.710     -0.603      0.008      0.996
 N1   C1 #6      C2    58   37   37    0     120.063    120.052      0.011      0.000      1.014
 N1   C1 #6      H1    58   37    5    0     117.072    113.316      3.756      0.211      0.699
 C2   C1 #6      H1    37   37    5    0     122.865    120.571      2.294      0.064      0.563
 C1   C2 #7      C3    37   37   37    0     119.145    119.977     -0.832      0.010      0.669
 C1   C2 #7      H2    37   37    5    0     120.141    120.571     -0.430      0.002      0.563
 C3   C2 #7      H2    37   37    5    0     120.714    120.571      0.143      0.000      0.563
 C2   C3 #8      C4    37   37   37    0     119.469    119.977     -0.508      0.004      0.669
 C2   C3 #8      H3    37   37    5    0     120.265    120.571     -0.306      0.001      0.563
 C4   C3 #8      H3    37   37    5    0     120.265    120.571     -0.306      0.001      0.563
 C3   C4 #9      C5    37   37   37    0     119.145    119.977     -0.832      0.010      0.669
 C3   C4 #9      H4    37   37    5    0     120.714    120.571      0.143      0.000      0.563
 C5   C4 #9      H4    37   37    5    0     120.141    120.571     -0.430      0.002      0.563
 N1   C5 #10     C4    58   37   37    0     120.063    120.052      0.011      0.000      1.014
 N1   C5 #10     H5    58   37    5    0     117.073    113.316      3.757      0.211      0.699
 C4   C5 #10     H5    37   37    5    0     122.864    120.571      2.293      0.064      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.5902


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     116.124     -4.800      0.006     -0.031      0.404
 O2   S1 #1      O1    32   18   32    0     116.124     -4.800      0.006     -0.031      0.404
 O1   S1 #1      O3    32   18   32    0     116.247     -4.677      0.006     -0.030      0.404
 O3   S1 #1      O1    32   18   32    0     116.247     -4.677      0.005     -0.024      0.404
 O1   S1 #1      N1    32   18   58    0     101.819     -4.320      0.006     -0.021      0.300
 N1   S1 #1      O1    58   18   32    0     101.819     -4.320      0.044     -0.142      0.300
 O2   S1 #1      O3    32   18   32    0     116.247     -4.677      0.006     -0.030      0.404
 O3   S1 #1      O2    32   18   32    0     116.247     -4.677      0.005     -0.024      0.404
 O2   S1 #1      N1    32   18   58    0     101.818     -4.321      0.006     -0.021      0.300
 N1   S1 #1      O2    58   18   32    0     101.818     -4.321      0.044     -0.142      0.300
 O3   S1 #1      N1    32   18   58    0     100.502     -5.637      0.005     -0.021      0.300
 N1   S1 #1      O3    58   18   32    0     100.502     -5.637      0.044     -0.185      0.300
 S1   N1 #5      C1    18   58   37    0     118.932     -1.733      0.044     -0.095      0.500
 C1   N1 #5      S1    37   58   18    0     118.932     -1.733      0.016     -0.021      0.300
 S1   N1 #5      C5    18   58   37    0     118.932     -1.733      0.044     -0.095      0.500
 C5   N1 #5      S1    37   58   18    0     118.932     -1.733      0.016     -0.021      0.300
 C1   N1 #5      C5    37   58   37    0     122.107     -0.603      0.016     -0.007      0.300
 C5   N1 #5      C1    37   58   37    0     122.107     -0.603      0.016     -0.007      0.300
 N1   C1 #6      C2    58   37   37    0     120.063      0.011      0.016      0.000      0.300
 C2   C1 #6      N1    37   37   58    0     120.063      0.011      0.018      0.000      0.300
 N1   C1 #6      H1    58   37    5    0     117.072      3.756      0.016      0.045      0.300
 H1   C1 #6      N1     5   37   58    0     117.072      3.756      0.001      0.001      0.100
 C2   C1 #6      H1    37   37    5    0     122.865      2.294      0.018      0.025      0.250
 H1   C1 #6      C2     5   37   37    0     122.865      2.294      0.001      0.002      0.279
 C1   C2 #7      C3    37   37   37    0     119.145     -0.832      0.018      0.015     -0.411
 C3   C2 #7      C1    37   37   37    0     119.145     -0.832      0.017      0.015     -0.411
 C1   C2 #7      H2    37   37    5    0     120.141     -0.430      0.018     -0.005      0.250
 H2   C2 #7      C1     5   37   37    0     120.141     -0.430      0.003     -0.001      0.279
 C3   C2 #7      H2    37   37    5    0     120.714      0.143      0.017      0.002      0.250
 H2   C2 #7      C3     5   37   37    0     120.714      0.143      0.003      0.000      0.279
 C2   C3 #8      C4    37   37   37    0     119.469     -0.508      0.017      0.009     -0.411
 C4   C3 #8      C2    37   37   37    0     119.469     -0.508      0.017      0.009     -0.411
 C2   C3 #8      H3    37   37    5    0     120.265     -0.306      0.017     -0.003      0.250
 H3   C3 #8      C2     5   37   37    0     120.265     -0.306      0.004     -0.001      0.279
 C4   C3 #8      H3    37   37    5    0     120.265     -0.306      0.017     -0.003      0.250
 H3   C3 #8      C4     5   37   37    0     120.265     -0.306      0.004     -0.001      0.279
 C3   C4 #9      C5    37   37   37    0     119.145     -0.832      0.017      0.015     -0.411
 C5   C4 #9      C3    37   37   37    0     119.145     -0.832      0.018      0.015     -0.411
 C3   C4 #9      H4    37   37    5    0     120.714      0.143      0.017      0.002      0.250
 H4   C4 #9      C3     5   37   37    0     120.714      0.143      0.003      0.000      0.279
 C5   C4 #9      H4    37   37    5    0     120.141     -0.430      0.018     -0.005      0.250
 H4   C4 #9      C5     5   37   37    0     120.141     -0.430      0.003     -0.001      0.279
 N1   C5 #10     C4    58   37   37    0     120.063      0.011      0.016      0.000      0.300
 C4   C5 #10     N1    37   37   58    0     120.063      0.011      0.018      0.000      0.300
 N1   C5 #10     H5    58   37    5    0     117.073      3.757      0.016      0.045      0.300
 H5   C5 #10     N1     5   37   58    0     117.073      3.757      0.001      0.001      0.100
 C4   C5 #10     H5    37   37    5    0     122.864      2.293      0.018      0.025      0.250
 H5   C5 #10     C4     5   37   37    0     122.864      2.293      0.001      0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7383


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C1   C5 #10        18 58 37 37        -1.694       0.002      0.025
 S1   N1   C5   C1 #6         18 58 37 37         1.694       0.002      0.025
 C1   N1   C5   S1 #1         37 58 37 18        -1.750       0.002      0.025
 N1   C1   C2   H1 #11        58 37 37  5         0.109       0.000      0.035
 N1   C1   H1   C2 #7         58 37  5 37        -0.106       0.000      0.035
 C2   C1   H1   N1 #5         37 37  5 58         0.112       0.000      0.035
 C1   C2   C3   H2 #12        37 37 37  5         0.148       0.000      0.015
 C1   C2   H2   C3 #8         37 37  5 37        -0.149       0.000      0.015
 C3   C2   H2   C1 #6         37 37  5 37         0.150       0.000      0.015
 C2   C3   C4   H3 #13        37 37 37  5         0.245       0.000      0.015
 C2   C3   H3   C4 #9         37 37  5 37        -0.247       0.000      0.015
 C4   C3   H3   C2 #7         37 37  5 37         0.247       0.000      0.015
 C3   C4   C5   H4 #14        37 37 37  5         0.148       0.000      0.015
 C3   C4   H4   C5 #10        37 37  5 37        -0.151       0.000      0.015
 C5   C4   H4   C3 #8         37 37  5 37         0.150       0.000      0.015
 N1   C5   C4   H5 #15        58 37 37  5        -0.109       0.000      0.035
 N1   C5   H5   C4 #9         58 37  5 37         0.106       0.000      0.035
 C4   C5   H5   N1 #5         37 37  5 58        -0.112       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0050


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      C1 #6      C2       18  58  37  37     0     179.106     0.001   0.000   6.000   0.000
 S1   N1 #5      C1 #6      H1       18  58  37   5     0      -0.772     0.001   0.000   6.000   0.000
 S1   N1 #5      C5 #10     C4       18  58  37  37     0    -179.106     0.001   0.000   6.000   0.000
 S1   N1 #5      C5 #10     H5       18  58  37   5     0       0.772     0.001   0.000   6.000   0.000
 O1   S1 #1      N1 #5      C1       32  18  58  37     0      30.856     0.000   0.000   0.000   0.000
 O1   S1 #1      N1 #5      C5       32  18  58  37     0    -151.080     0.000   0.000   0.000   0.000
 O2   S1 #1      N1 #5      C1       32  18  58  37     0     151.080     0.000   0.000   0.000   0.000
 O2   S1 #1      N1 #5      C5       32  18  58  37     0     -30.856     0.000   0.000   0.000   0.000
 O3   S1 #1      N1 #5      C1       32  18  58  37     0     -89.032     0.000   0.000   0.000   0.000
 O3   S1 #1      N1 #5      C5       32  18  58  37     0      89.032     0.000   0.000   0.000   0.000
 N1   C1 #6      C2 #7      C3       58  37  37  37     0      -0.423     0.000   0.000   7.000   0.000
 N1   C1 #6      C2 #7      H2       58  37  37   5     0     179.748     0.000   0.000   7.000   0.000
 N1   C5 #10     C4 #9      C3       58  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 N1   C5 #10     C4 #9      H4       58  37  37   5     0    -179.748     0.000   0.000   7.000   0.000
 C1   N1 #5      C5 #10     C4       37  58  37  37     0      -1.106     0.002   0.000   6.000   0.000
 C1   N1 #5      C5 #10     H5       37  58  37   5     0     178.772     0.003   0.000   6.000   0.000
 C1   C2 #7      C3 #8      C4       37  37  37  37     0      -0.223     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H3       37  37  37   5     0    -179.939     0.000   0.000   7.000   0.000
 C2   C1 #6      N1 #5      C5       37  37  58  37     0       1.106     0.002   0.000   6.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.223     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H4       37  37  37   5     0    -179.604     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      H1       37  37  37   5     0     179.447     0.001   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H5       37  37  37   5     0    -179.448     0.001   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H2       37  37  37   5     0     179.605     0.000   0.000   7.000   0.000
 C5   N1 #5      C1 #6      H1       37  58  37   5     0    -178.772     0.003   0.000   6.000   0.000
 C5   C4 #9      C3 #8      H3       37  37  37   5     0     179.939     0.000   0.000   7.000   0.000
 H1   C1 #6      C2 #7      H2        5  37  37   5     0      -0.382     0.000   0.000   7.000   0.000
 H2   C2 #7      C3 #8      H3        5  37  37   5     0      -0.111     0.000   0.000   7.000   0.000
 H3   C3 #8      C4 #9      H4        5  37  37   5     0       0.112     0.000   0.000   7.000   0.000
 H4   C4 #9      C5 #10     H5        5  37  37   5     0       0.381     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0190


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -62.793    17.107    31.307   -14.200   -79.900     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      O1 #2       2.869    1.519    2.545   -1.025  -14.701  3.955  0.064 
 C1 #6      O2 #3       3.747   -0.056    0.128   -0.183  -11.304  3.955  0.064 
 C1 #6      O3 #4       3.299    0.166    0.585   -0.419  -12.815  3.955  0.064 
 C2 #7      S1 #1       4.049   -0.133    0.156   -0.289  -16.586  4.100  0.133 
 C2 #7      O1 #2       4.232   -0.056    0.027   -0.083    9.499  3.955  0.064 
 C2 #7      O3 #4       4.523   -0.042    0.011   -0.053    8.896  3.955  0.064 
 C3 #8      S1 #1       4.568   -0.099    0.033   -0.131  -19.630  4.100  0.133 
 C3 #8      N1 #5       2.742    2.658    4.070   -1.412    1.231  3.975  0.064 
 C4 #9      S1 #1       4.049   -0.133    0.156   -0.289  -16.586  4.100  0.133 
 C4 #9      O2 #3       4.232   -0.056    0.027   -0.083    9.500  3.955  0.064 
 C4 #9      O3 #4       4.523   -0.042    0.011   -0.053    8.896  3.955  0.064 
 C4 #9      C1 #6       2.753    4.570    6.606   -2.036   -2.812  4.193  0.068 
 C5 #10     O1 #2       3.747   -0.056    0.128   -0.183  -11.304  3.955  0.064 
 C5 #10     O2 #3       2.869    1.519    2.545   -1.025  -14.702  3.955  0.064 
 C5 #10     O3 #4       3.299    0.166    0.585   -0.419  -12.815  3.955  0.064 
 C5 #10     C2 #7       2.753    4.570    6.606   -2.036   -2.812  4.193  0.068 
 H1 #11     S1 #1       2.792    0.629    1.237   -0.608   23.923  3.643  0.054 
 H1 #11     O1 #2       2.436    0.840    1.399   -0.559  -16.360  3.368  0.034 
 H1 #11     O3 #4       3.293   -0.034    0.046   -0.080  -12.170  3.368  0.034 
 H1 #11     C3 #8       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H1 #11     C4 #9       3.837   -0.024    0.021   -0.046   -1.922  3.793  0.025 
 H1 #11     C5 #10      3.305    0.014    0.135   -0.121    2.350  3.793  0.025 
 H2 #12     N1 #5       3.350   -0.033    0.041   -0.073   -1.011  3.409  0.033 
 H2 #12     C4 #9       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #12     C5 #10      3.840   -0.024    0.021   -0.045    2.702  3.793  0.025 
 H2 #12     H1 #11      2.526    0.033    0.156   -0.124    2.175  2.970  0.022 
 H3 #13     C1 #6       3.391   -0.003    0.099   -0.102    2.291  3.793  0.025 
 H3 #13     C5 #10      3.391   -0.003    0.099   -0.102    2.291  3.793  0.025 
 H3 #13     H2 #12      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H4 #14     N1 #5       3.350   -0.033    0.041   -0.073   -1.011  3.409  0.033 
 H4 #14     C1 #6       3.840   -0.024    0.021   -0.045    2.702  3.793  0.025 
 H4 #14     C2 #7       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H4 #14     H3 #13      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H5 #15     S1 #1       2.792    0.629    1.237   -0.608   23.923  3.643  0.054 
 H5 #15     O2 #3       2.436    0.840    1.399   -0.559  -16.361  3.368  0.034 
 H5 #15     O3 #4       3.293   -0.034    0.046   -0.080  -12.170  3.368  0.034 
 H5 #15     C1 #6       3.305    0.014    0.135   -0.121    2.350  3.793  0.025 
 H5 #15     C2 #7       3.837   -0.024    0.021   -0.046   -1.922  3.793  0.025 
 H5 #15     C3 #8       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H5 #15     H4 #14      2.526    0.033    0.156   -0.124    2.175  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAKGOO

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           7
 SUBRING  2 has  4 PI electrons
      PI PAIR ON SP2-N           7
 SUBRING  3 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C2 #2         3    O2 #3         7    C3 #4         2
 C31 #5        1    C32 #6        2    N4 #7        40    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        2    C81 #12       2
 C9 #13        2    C91 #14       1    C92 #15       2    H311 #16      5
 H312 #17      5    H313 #18      5    H51 #19       5    H52 #20       5
 H61 #21       5    H62 #22       5    H71 #23       5    H72 #24       5
 H8 #25        5    H911 #26      5    H912 #27      5    H913 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   C2 #2       COO    O2 #3       O=CO   C3 #4       C=C 
 C31 #5      CR     C32 #6      C=C    N4 #7       NC=C   C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      C=C    C81 #12     C=C 
 C9 #13      C=C    C91 #14     CR     C92 #15     C=C    H311 #16    HC  
 H312 #17    HC     H313 #18    HC     H51 #19     HC     H52 #20     HC  
 H61 #21     HC     H62 #22     HC     H71 #23     HC     H72 #24     HC  
 H8 #25      HC     H911 #26    HC     H912 #27    HC     H913 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.227    C2 #2      0.706    O2 #3     -0.570    C3 #4     -0.124
 C31 #5     0.138    C32 #6     0.100    N4 #7     -0.569    C5 #8      0.369
 C6 #9      0.000    C7 #10     0.138    C8 #11    -0.288    C81 #12    0.100
 C9 #13    -0.138    C91 #14    0.138    C92 #15    0.077    H311 #16   0.000
 H312 #17   0.000    H313 #18   0.000    H51 #19    0.000    H52 #20    0.000
 H61 #21    0.000    H62 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H8 #25     0.150    H911 #26   0.000    H912 #27   0.000    H913 #28   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C2 #2      0.000    O2 #3      0.000    C3 #4      0.000
 C31 #5     0.000    C32 #6     0.000    N4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C81 #12    0.000
 C9 #13     0.000    C91 #14    0.000    C92 #15    0.000    H311 #16   0.000
 H312 #17   0.000    H313 #18   0.000    H51 #19    0.000    H52 #20    0.000
 H61 #21    0.000    H62 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H8 #25     0.000    H911 #26   0.000    H912 #27   0.000    H913 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.67700
 
 Bond Stretching          2.34000
 Angle Bending           39.17278
 Out-of-Plane Bending    -0.03606
 Stretch-Bend            -1.05142
 Bond Torsion
     Rotatable Bonds     -2.93537
     Ring Bonds          -8.15369
     Total Torsion      -11.08906
 Nonbonded
     vdW Repulsion       34.19394
     vdW Attraction     -23.07120
     Net vdW             11.12274
 Electrostatic          -37.78199
 
     RMS gradient =  5.26E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #2          6    3     0      1.383    1.355    0.028     0.314     5.801
 O1 #1      C92 #15        6    2     0      1.353    1.373   -0.020     0.168     5.520
 C2 #2      O2 #3          3    7     0      1.223    1.222    0.001     0.001    12.950
 C2 #2      C3 #4          3    2     1      1.482    1.468    0.014     0.061     4.565
 C3 #4      C31 #5         2    1     0      1.473    1.482   -0.009     0.025     4.539
 C3 #4      C32 #6         2    2     0      1.318    1.333   -0.015     0.153     9.505
 C31 #5     H311 #16       1    5     0      1.093    1.093    0.000     0.000     4.766
 C31 #5     H312 #17       1    5     0      1.095    1.093    0.002     0.001     4.766
 C31 #5     H313 #18       1    5     0      1.094    1.093    0.001     0.001     4.766
 C32 #6     N4 #7          2   40     0      1.367    1.370   -0.003     0.004     6.110
 C32 #6     C92 #15        2    2     1      1.420    1.430   -0.010     0.042     5.310
 N4 #7      C5 #8         40    1     0      1.450    1.446    0.004     0.007     4.922
 N4 #7      C81 #12       40    2     0      1.402    1.370    0.032     0.426     6.110
 C5 #8      C6 #9          1    1     0      1.533    1.508    0.025     0.188     4.258
 C5 #8      H51 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H52 #20        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #9      C7 #10         1    1     0      1.538    1.508    0.030     0.256     4.258
 C6 #9      H61 #21        1    5     0      1.098    1.093    0.005     0.010     4.766
 C6 #9      H62 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     C8 #11         1    2     0      1.504    1.482    0.022     0.151     4.539
 C7 #10     H71 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #10     H72 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #11     C81 #12        2    2     0      1.337    1.333    0.004     0.012     9.505
 C8 #11     H8 #25         2    5     0      1.084    1.083    0.001     0.001     5.170
 C81 #12    C9 #13         2    2     1      1.465    1.430    0.035     0.441     5.310
 C9 #13     C91 #14        2    1     0      1.481    1.482   -0.001     0.001     4.539
 C9 #13     C92 #15        2    2     0      1.342    1.333    0.009     0.060     9.505
 C91 #14    H911 #26       1    5     0      1.095    1.093    0.002     0.001     4.766
 C91 #14    H912 #27       1    5     0      1.095    1.093    0.002     0.001     4.766
 C91 #14    H913 #28       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.3400


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C92    3    6    2    0     101.457     98.438      3.019      0.131      0.671
 O1   C2 #2      O2     6    3    7    0     124.047    124.425     -0.378      0.004      1.155
 O1   C2 #2      C3     6    3    2    1     112.672    106.510      6.162      0.742      0.932
 O2   C2 #2      C3     7    3    2    1     123.281    122.623      0.658      0.009      0.936
 C2   C3 #4      C31    3    2    1    1     123.273    116.104      7.169      0.747      0.698
 C2   C3 #4      C32    3    2    2    1     103.509    111.297     -7.788      0.764      0.545
 C31  C3 #4      C32    1    2    2    0     133.218    122.141     11.077      1.668      0.672
 C3   C31 #5     H311   2    1    5    0     111.829    110.292      1.537      0.032      0.632
 C3   C31 #5     H312   2    1    5    0     110.518    110.292      0.226      0.001      0.632
 C3   C31 #5     H313   2    1    5    0     110.528    110.292      0.236      0.001      0.632
 H311 C31 #5     H312   5    1    5    0     107.680    108.836     -1.156      0.015      0.516
 H311 C31 #5     H313   5    1    5    0     107.840    108.836     -0.996      0.011      0.516
 H312 C31 #5     H313   5    1    5    0     108.314    108.836     -0.522      0.003      0.516
 C3   C32 #6     N4     2    2   40    0     144.004    126.830     17.174      4.399      0.773
 C3   C32 #6     C92    2    2    2    1     108.549    121.550    -13.001      3.019      0.747
 N4   C32 #6     C92   40    2    2    1     107.443    120.132    -12.689      3.750      0.976
 C32  N4 #7      C5     2   40    1    0     128.589    118.873      9.716      1.925      0.998
 C32  N4 #7      C81    2   40    2    0     108.327    120.651    -12.324      3.605      0.997
 C5   N4 #7      C81    1   40    2    0     121.751    118.873      2.878      0.178      0.998
 N4   C5 #8      C6    40    1    1    0     109.282    108.678      0.604      0.009      1.130
 N4   C5 #8      H51   40    1    5    0     110.860    109.870      0.990      0.015      0.719
 N4   C5 #8      H52   40    1    5    0     109.689    109.870     -0.181      0.001      0.719
 C6   C5 #8      H51    1    1    5    0     109.079    110.549     -1.470      0.030      0.636
 C6   C5 #8      H52    1    1    5    0     110.042    110.549     -0.507      0.004      0.636
 H51  C5 #8      H52    5    1    5    0     107.872    108.836     -0.964      0.011      0.516
 C5   C6 #9      C7     1    1    1    0     112.484    109.608      2.876      0.151      0.851
 C5   C6 #9      H61    1    1    5    0     108.765    110.549     -1.784      0.045      0.636
 C5   C6 #9      H62    1    1    5    0     110.109    110.549     -0.440      0.003      0.636
 C7   C6 #9      H61    1    1    5    0     108.589    110.549     -1.960      0.054      0.636
 C7   C6 #9      H62    1    1    5    0     109.944    110.549     -0.605      0.005      0.636
 H61  C6 #9      H62    5    1    5    0     106.766    108.836     -2.070      0.049      0.516
 C6   C7 #10     C8     1    1    2    0     113.057    109.445      3.612      0.205      0.736
 C6   C7 #10     H71    1    1    5    0     109.827    110.549     -0.722      0.007      0.636
 C6   C7 #10     H72    1    1    5    0     108.799    110.549     -1.750      0.043      0.636
 C8   C7 #10     H71    2    1    5    0     108.543    110.292     -1.749      0.043      0.632
 C8   C7 #10     H72    2    1    5    0     109.287    110.292     -1.005      0.014      0.632
 H71  C7 #10     H72    5    1    5    0     107.159    108.836     -1.677      0.032      0.516
 C7   C8 #11     C81    1    2    2    0     119.875    122.141     -2.266      0.077      0.672
 C7   C8 #11     H8     1    2    5    0     118.554    120.108     -1.554      0.024      0.446
 C81  C8 #11     H8     2    2    5    0     121.564    121.004      0.560      0.004      0.535
 N4   C81 #12    C8    40    2    2    0     123.381    126.830     -3.449      0.206      0.773
 N4   C81 #12    C9    40    2    2    1     107.633    120.132    -12.499      3.634      0.976
 C8   C81 #12    C9     2    2    2    1     128.965    121.550      7.415      0.854      0.747
 C81  C9 #13     C91    2    2    1    1     125.596    116.929      8.667      1.058      0.684
 C81  C9 #13     C92    2    2    2    1     105.375    121.550    -16.175      4.768      0.747
 C91  C9 #13     C92    1    2    2    0     129.023    122.141      6.882      0.664      0.672
 C9   C91 #14    H911   2    1    5    0     111.380    110.292      1.088      0.016      0.632
 C9   C91 #14    H912   2    1    5    0     110.730    110.292      0.438      0.003      0.632
 C9   C91 #14    H913   2    1    5    0     110.669    110.292      0.377      0.002      0.632
 H911 C91 #14    H912   5    1    5    0     107.719    108.836     -1.117      0.014      0.516
 H911 C91 #14    H913   5    1    5    0     107.718    108.836     -1.118      0.014      0.516
 H912 C91 #14    H913   5    1    5    0     108.498    108.836     -0.338      0.001      0.516
 O1   C92 #15    C32    6    2    2    1     113.806    114.538     -0.732      0.014      1.204
 O1   C92 #15    C9     6    2    2    0     135.027    121.267     13.760      4.191      1.117
 C32  C92 #15    C9     2    2    2    1     111.149    121.550    -10.401      1.900      0.747

     TOTAL ANGLE STRAIN ENERGY =    39.1728


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C92    3    6    2    0     101.457      3.019      0.028      0.011      0.052
 C92  O1 #1      C2     2    6    3    0     101.457      3.019     -0.020      0.035     -0.228
 O1   C2 #2      O2     6    3    7    0     124.047     -0.378      0.028     -0.013      0.494
 O2   C2 #2      O1     7    3    6    0     124.047     -0.378      0.001      0.000      0.578
 O1   C2 #2      C3     6    3    2    1     112.672      6.162      0.028      0.206      0.473
 C3   C2 #2      O1     2    3    6    1     112.672      6.162      0.014      0.092      0.429
 O2   C2 #2      C3     7    3    2    1     123.281      0.658      0.001      0.001      0.794
 C3   C2 #2      O2     2    3    7    1     123.281      0.658      0.014      0.005      0.214
 C2   C3 #4      C31    3    2    1    2     123.273      7.169      0.014      0.073      0.292
 C31  C3 #4      C2     1    2    3    2     123.273      7.169     -0.009     -0.038      0.244
 C2   C3 #4      C32    3    2    2    2     103.509     -7.788      0.014     -0.030      0.112
 C32  C3 #4      C2     2    2    3    2     103.509     -7.788     -0.015      0.045      0.155
 C31  C3 #4      C32    1    2    2    0     133.218     11.077     -0.009     -0.049      0.203
 C32  C3 #4      C31    2    2    1    0     133.218     11.077     -0.015     -0.085      0.207
 C3   C31 #5     H311   2    1    5    0     111.829      1.537     -0.009     -0.008      0.234
 H311 C31 #5     C3     5    1    2    0     111.829      1.537      0.000      0.000      0.088
 C3   C31 #5     H312   2    1    5    0     110.518      0.226     -0.009     -0.001      0.234
 H312 C31 #5     C3     5    1    2    0     110.518      0.226      0.002      0.000      0.088
 C3   C31 #5     H313   2    1    5    0     110.528      0.236     -0.009     -0.001      0.234
 H313 C31 #5     C3     5    1    2    0     110.528      0.236      0.001      0.000      0.088
 H311 C31 #5     H312   5    1    5    0     107.680     -1.156      0.000      0.000      0.115
 H312 C31 #5     H311   5    1    5    0     107.680     -1.156      0.002     -0.001      0.115
 H311 C31 #5     H313   5    1    5    0     107.840     -0.996      0.000      0.000      0.115
 H313 C31 #5     H311   5    1    5    0     107.840     -0.996      0.001      0.000      0.115
 H312 C31 #5     H313   5    1    5    0     108.314     -0.522      0.002      0.000      0.115
 H313 C31 #5     H312   5    1    5    0     108.314     -0.522      0.001      0.000      0.115
 C3   C32 #6     N4     2    2   40    0     144.004     17.174     -0.015     -0.184      0.289
 N4   C32 #6     C3    40    2    2    0     144.004     17.174     -0.003     -0.053      0.390
 C3   C32 #6     C92    2    2    2    1     108.549    -13.001     -0.015      0.105      0.219
 C92  C32 #6     C3     2    2    2    1     108.549    -13.001     -0.010      0.085      0.250
 N4   C32 #6     C92   40    2    2    1     107.443    -12.689     -0.003      0.030      0.300
 C92  C32 #6     N4     2    2   40    1     107.443    -12.689     -0.010      0.099      0.300
 C32  N4 #7      C5     2   40    1    0     128.589      9.716     -0.003     -0.023      0.300
 C5   N4 #7      C32    1   40    2    0     128.589      9.716      0.004      0.033      0.300
 C32  N4 #7      C81    2   40    2    0     108.327    -12.324     -0.003      0.029      0.300
 C81  N4 #7      C32    2   40    2    0     108.327    -12.324      0.032     -0.298      0.300
 C5   N4 #7      C81    1   40    2    0     121.751      2.878      0.004      0.010      0.300
 C81  N4 #7      C5     2   40    1    0     121.751      2.878      0.032      0.070      0.300
 N4   C5 #8      C6    40    1    1    0     109.282      0.604      0.004      0.002      0.300
 C6   C5 #8      N4     1    1   40    0     109.282      0.604      0.025      0.012      0.300
 N4   C5 #8      H51   40    1    5    0     110.860      0.990      0.004      0.004      0.335
 H51  C5 #8      N4     5    1   40    0     110.860      0.990      0.002      0.000      0.023
 N4   C5 #8      H52   40    1    5    0     109.689     -0.181      0.004     -0.001      0.335
 H52  C5 #8      N4     5    1   40    0     109.689     -0.181      0.003      0.000      0.023
 C6   C5 #8      H51    1    1    5    0     109.079     -1.470      0.025     -0.021      0.227
 H51  C5 #8      C6     5    1    1    0     109.079     -1.470      0.002     -0.001      0.070
 C6   C5 #8      H52    1    1    5    0     110.042     -0.507      0.025     -0.007      0.227
 H52  C5 #8      C6     5    1    1    0     110.042     -0.507      0.003      0.000      0.070
 H51  C5 #8      H52    5    1    5    0     107.872     -0.964      0.002     -0.001      0.115
 H52  C5 #8      H51    5    1    5    0     107.872     -0.964      0.003     -0.001      0.115
 C5   C6 #9      C7     1    1    1    0     112.484      2.876      0.025      0.038      0.206
 C7   C6 #9      C5     1    1    1    0     112.484      2.876      0.030      0.044      0.206
 C5   C6 #9      H61    1    1    5    0     108.765     -1.784      0.025     -0.026      0.227
 H61  C6 #9      C5     5    1    1    0     108.765     -1.784      0.005     -0.002      0.070
 C5   C6 #9      H62    1    1    5    0     110.109     -0.440      0.025     -0.006      0.227
 H62  C6 #9      C5     5    1    1    0     110.109     -0.440      0.003      0.000      0.070
 C7   C6 #9      H61    1    1    5    0     108.589     -1.960      0.030     -0.033      0.227
 H61  C6 #9      C7     5    1    1    0     108.589     -1.960      0.005     -0.002      0.070
 C7   C6 #9      H62    1    1    5    0     109.944     -0.605      0.030     -0.010      0.227
 H62  C6 #9      C7     5    1    1    0     109.944     -0.605      0.003      0.000      0.070
 H61  C6 #9      H62    5    1    5    0     106.766     -2.070      0.005     -0.003      0.115
 H62  C6 #9      H61    5    1    5    0     106.766     -2.070      0.003     -0.002      0.115
 C6   C7 #10     C8     1    1    2    0     113.057      3.612      0.030      0.037      0.136
 C8   C7 #10     C6     2    1    1    0     113.057      3.612      0.022      0.039      0.197
 C6   C7 #10     H71    1    1    5    0     109.827     -0.722      0.030     -0.012      0.227
 H71  C7 #10     C6     5    1    1    0     109.827     -0.722      0.003      0.000      0.070
 C6   C7 #10     H72    1    1    5    0     108.799     -1.750      0.030     -0.030      0.227
 H72  C7 #10     C6     5    1    1    0     108.799     -1.750      0.003     -0.001      0.070
 C8   C7 #10     H71    2    1    5    0     108.543     -1.749      0.022     -0.023      0.234
 H71  C7 #10     C8     5    1    2    0     108.543     -1.749      0.003     -0.001      0.088
 C8   C7 #10     H72    2    1    5    0     109.287     -1.005      0.022     -0.013      0.234
 H72  C7 #10     C8     5    1    2    0     109.287     -1.005      0.003     -0.001      0.088
 H71  C7 #10     H72    5    1    5    0     107.159     -1.677      0.003     -0.002      0.115
 H72  C7 #10     H71    5    1    5    0     107.159     -1.677      0.003     -0.001      0.115
 C7   C8 #11     C81    1    2    2    0     119.875     -2.266      0.022     -0.025      0.203
 C81  C8 #11     C7     2    2    1    0     119.875     -2.266      0.004     -0.005      0.207
 C7   C8 #11     H8     1    2    5    0     118.554     -1.554      0.022     -0.018      0.215
 H8   C8 #11     C7     5    2    1    0     118.554     -1.554      0.001     -0.001      0.128
 C81  C8 #11     H8     2    2    5    0     121.564      0.560      0.004      0.001      0.207
 H8   C8 #11     C81    5    2    2    0     121.564      0.560      0.001      0.000      0.157
 N4   C81 #12    C8    40    2    2    0     123.381     -3.449      0.032     -0.109      0.390
 C8   C81 #12    N4     2    2   40    0     123.381     -3.449      0.004     -0.011      0.289
 N4   C81 #12    C9    40    2    2    1     107.633    -12.499      0.032     -0.303      0.300
 C9   C81 #12    N4     2    2   40    1     107.633    -12.499      0.035     -0.331      0.300
 C8   C81 #12    C9     2    2    2    1     128.965      7.415      0.004      0.017      0.219
 C9   C81 #12    C8     2    2    2    1     128.965      7.415      0.035      0.164      0.250
 C81  C9 #13     C91    2    2    1    2     125.596      8.667      0.035      0.206      0.269
 C91  C9 #13     C81    1    2    2    2     125.596      8.667     -0.001     -0.007      0.222
 C81  C9 #13     C92    2    2    2    1     105.375    -16.175      0.035     -0.357      0.250
 C92  C9 #13     C81    2    2    2    1     105.375    -16.175      0.009     -0.084      0.219
 C91  C9 #13     C92    1    2    2    0     129.023      6.882     -0.001     -0.005      0.203
 C92  C9 #13     C91    2    2    1    0     129.023      6.882      0.009      0.034      0.207
 C9   C91 #14    H911   2    1    5    0     111.380      1.088     -0.001     -0.001      0.234
 H911 C91 #14    C9     5    1    2    0     111.380      1.088      0.002      0.000      0.088
 C9   C91 #14    H912   2    1    5    0     110.730      0.438     -0.001      0.000      0.234
 H912 C91 #14    C9     5    1    2    0     110.730      0.438      0.002      0.000      0.088
 C9   C91 #14    H913   2    1    5    0     110.669      0.377     -0.001      0.000      0.234
 H913 C91 #14    C9     5    1    2    0     110.669      0.377      0.002      0.000      0.088
 H911 C91 #14    H912   5    1    5    0     107.719     -1.117      0.002     -0.001      0.115
 H912 C91 #14    H911   5    1    5    0     107.719     -1.117      0.002     -0.001      0.115
 H911 C91 #14    H913   5    1    5    0     107.718     -1.118      0.002     -0.001      0.115
 H913 C91 #14    H911   5    1    5    0     107.718     -1.118      0.002     -0.001      0.115
 H912 C91 #14    H913   5    1    5    0     108.498     -0.338      0.002      0.000      0.115
 H913 C91 #14    H912   5    1    5    0     108.498     -0.338      0.002      0.000      0.115
 O1   C92 #15    C32    6    2    2    1     113.806     -0.732     -0.020      0.011      0.300
 C32  C92 #15    O1     2    2    6    1     113.806     -0.732     -0.010      0.006      0.300
 O1   C92 #15    C9     6    2    2    0     135.027     13.760     -0.020     -0.401      0.576
 C9   C92 #15    O1     2    2    6    0     135.027     13.760      0.009      0.039      0.118
 C32  C92 #15    C9     2    2    2    1     111.149    -10.401     -0.010      0.068      0.250
 C9   C92 #15    C32    2    2    2    1     111.149    -10.401      0.009     -0.054      0.219

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0514


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   O2   C3 #4          6  3  7  2         0.000       0.000      0.127
 O1   C2   C3   O2 #3          6  3  2  7         0.000       0.000      0.127
 O2   C2   C3   O1 #1          7  3  2  6         0.000       0.000      0.127
 C2   C3   C31  C32 #6         3  2  1  2         0.000       0.000      0.026
 C2   C3   C32  C31 #5         3  2  2  1         0.000       0.000      0.026
 C31  C3   C32  C2 #2          1  2  2  3         0.000       0.000      0.026
 C3   C32  N4   C92 #15        2  2 40  2        -0.850       0.000      0.020
 C3   C32  C92  N4 #7          2  2  2 40         0.527       0.000      0.020
 N4   C32  C92  C3 #4         40  2  2  2        -0.524       0.000      0.020
 C32  N4   C5   C81 #12        2 40  1  2       -12.526      -0.017     -0.005
 C32  N4   C81  C5 #8          2 40  2  1        10.287      -0.012     -0.005
 C5   N4   C81  C32 #6         1 40  2  2       -11.500      -0.014     -0.005
 C7   C8   C81  H8 #25         1  2  2  5         0.854       0.000      0.013
 C7   C8   H8   C81 #12        1  2  5  2        -0.843       0.000      0.013
 C81  C8   H8   C7 #10         2  2  5  1         0.869       0.000      0.013
 N4   C81  C8   C9 #13        40  2  2  2        -1.467       0.001      0.020
 N4   C81  C9   C8 #11        40  2  2  2         1.286       0.001      0.020
 C8   C81  C9   N4 #7          2  2  2 40        -1.576       0.001      0.020
 C81  C9   C91  C92 #15        2  2  1  2        -0.777       0.000      0.027
 C81  C9   C92  C91 #14        2  2  2  1         0.656       0.000      0.027
 C91  C9   C92  C81 #12        1  2  2  2        -0.814       0.000      0.027
 O1   C92  C32  C9 #13         6  2  2  2        -1.192       0.001      0.020
 O1   C92  C9   C32 #6         6  2  2  2         1.543       0.001      0.020
 C32  C92  C9   O1 #1          2  2  2  6        -1.169       0.001      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0361


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #2      C3 #4      C31       6   3   2   1     1    -179.706     0.000  -0.211   1.925  -0.131
 O1   C2 #2      C3 #4      C32       6   3   2   2     1       0.291    -0.143  -0.143   1.466   0.000
 O1   C92 #15    C32 #6     C3        6   2   2   2     1       0.956     0.001   0.000   1.800   0.000
 O1   C92 #15    C32 #6     N4        6   2   2  40     1    -179.597     0.000   0.000   1.800   0.000
 O1   C92 #15    C9 #13     C81       6   2   2   2     0    -178.364     0.010   0.000  12.000   0.000
 O1   C92 #15    C9 #13     C91       6   2   2   1     0       0.792     0.002   0.000  12.000   0.000
 C2   O1 #1      C92 #15    C32       3   6   2   2     2      -0.704     0.001   0.000   3.600   0.000
 C2   O1 #1      C92 #15    C9        3   6   2   2     0     177.610     0.002  -1.712   2.596  -0.330
 C2   C3 #4      C31 #5     H311      3   2   1   5     2     178.548     0.000   0.000   0.000  -0.108
 C2   C3 #4      C31 #5     H312      3   2   1   5     2      58.598     0.000   0.000   0.000  -0.108
 C2   C3 #4      C31 #5     H313      3   2   1   5     2     -61.295     0.000   0.000   0.000  -0.108
 C2   C3 #4      C32 #6     N4        3   2   2  40     0    -179.792     0.000   0.000  12.000   0.000
 C2   C3 #4      C32 #6     C92       3   2   2   2     0      -0.688     0.002   0.000  12.000   0.000
 O2   C2 #2      O1 #1      C92       7   3   6   2     0    -179.686     0.000  -0.168   6.572  -0.151
 O2   C2 #2      C3 #4      C31       7   3   2   1     1       0.233    -0.719  -0.401   2.028  -0.318
 O2   C2 #2      C3 #4      C32       7   3   2   2     1    -179.770     0.000   0.362   1.978   0.000
 C3   C2 #2      O1 #1      C92       2   3   6   2     2       0.252     0.000   0.000   5.500   0.000
 C3   C32 #6     N4 #7      C5        2   2  40   1     0       9.652     0.104   0.000   3.700   0.000
 C3   C32 #6     N4 #7      C81       2   2  40   2     0     176.445     0.014   0.000   3.700   0.000
 C3   C32 #6     C92 #15    C9        2   2   2   2     1    -177.766     0.005   0.094   1.621   0.877
 C31  C3 #4      C32 #6     N4        1   2   2  40     0       0.205     0.000   0.000  12.000   0.000
 C31  C3 #4      C32 #6     C92       1   2   2   2     0     179.308     0.002   0.000  12.000   0.000
 C32  C3 #4      C31 #5     H311      2   2   1   5     0      -1.449    -0.034   0.501  -0.410  -0.535
 C32  C3 #4      C31 #5     H312      2   2   1   5     0    -121.398    -0.713   0.501  -0.410  -0.535
 C32  C3 #4      C31 #5     H313      2   2   1   5     0     118.709    -0.720   0.501  -0.410  -0.535
 C32  N4 #7      C5 #8      C6        2  40   1   1     0    -161.060     0.057   0.000   0.000   0.250
 C32  N4 #7      C5 #8      H51       2  40   1   5     0     -40.802     0.058   0.000   0.000   0.250
 C32  N4 #7      C5 #8      H52       2  40   1   5     0      78.222     0.053   0.000   0.000   0.250
 C32  N4 #7      C81 #12    C8        2  40   2   2     0    -175.785     0.020   0.000   3.700   0.000
 C32  N4 #7      C81 #12    C9        2  40   2   2     2       2.675     0.008   0.000   3.600   0.000
 C32  C92 #15    C9 #13     C81       2   2   2   2     0      -0.018     0.000   0.000  12.000   0.000
 C32  C92 #15    C9 #13     C91       2   2   2   1     0     179.138     0.003   0.000  12.000   0.000
 N4   C32 #6     C92 #15    C9       40   2   2   2     1       1.681     0.002   0.000   1.800   0.000
 N4   C5 #8      C6 #9      C7       40   1   1   1     0     -50.593     0.018   0.000   0.000   0.300
 N4   C5 #8      C6 #9      H61      40   1   1   5     0      69.737     0.019   0.000   0.000   0.300
 N4   C5 #8      C6 #9      H62      40   1   1   5     0    -173.595     0.008   0.000   0.000   0.300
 N4   C81 #12    C8 #11     C7       40   2   2   1     0      -1.121     0.005   0.000  12.000   0.000
 N4   C81 #12    C8 #11     H8       40   2   2   5     0     177.877     0.016   0.000  12.000   0.000
 N4   C81 #12    C9 #13     C91      40   2   2   1     1     179.196     0.000   0.000   1.800   0.000
 N4   C81 #12    C9 #13     C92      40   2   2   2     1      -1.611     0.001   0.000   1.800   0.000
 C5   N4 #7      C32 #6     C92       1  40   2   2     2    -169.457     0.121   0.000   3.600   0.000
 C5   N4 #7      C81 #12    C8        1  40   2   2     0      -7.908     0.070   0.000   3.700   0.000
 C5   N4 #7      C81 #12    C9        1  40   2   2     2     170.552     0.097   0.000   3.600   0.000
 C5   C6 #9      C7 #10     C8        1   1   1   2     0      43.867     0.055  -0.295   0.438   0.584
 C5   C6 #9      C7 #10     H71       1   1   1   5     0     -77.524    -0.160   0.639  -0.630   0.264
 C5   C6 #9      C7 #10     H72       1   1   1   5     0     165.474     0.007   0.639  -0.630   0.264
 C6   C5 #8      N4 #7      C81       1   1  40   2     0      33.716     0.101   0.000   0.000   0.250
 C6   C7 #10     C8 #11     C81       1   1   2   2     0     -17.730    -0.961  -0.494   0.274  -0.630
 C6   C7 #10     C8 #11     H8        1   1   2   5     0     163.242     0.066   0.075   0.000   0.358
 C7   C6 #9      C5 #8      H51       1   1   1   5     0    -171.938     0.002   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H52       1   1   1   5     0      69.909    -0.109   0.639  -0.630   0.264
 C7   C8 #11     C81 #12    C9        1   2   2   2     0    -179.234     0.002   0.000  12.000   0.000
 C8   C7 #10     C6 #9      H61       2   1   1   5     0     -76.564    -0.166   0.321  -0.411   0.144
 C8   C7 #10     C6 #9      H62       2   1   1   5     0     166.961    -0.001   0.321  -0.411   0.144
 C8   C81 #12    C9 #13     C91       2   2   2   1     1      -2.458    -0.723  -0.418   2.089  -0.310
 C8   C81 #12    C9 #13     C92       2   2   2   2     1     176.736     0.012   0.094   1.621   0.877
 C81  N4 #7      C32 #6     C92       2  40   2   2     2      -2.664     0.008   0.000   3.600   0.000
 C81  N4 #7      C5 #8      H51       2  40   1   5     0     153.975     0.099   0.000   0.000   0.250
 C81  N4 #7      C5 #8      H52       2  40   1   5     0     -87.001     0.105   0.000   0.000   0.250
 C81  C8 #11     C7 #10     H71       2   2   1   5     0     104.383    -0.647   0.501  -0.410  -0.535
 C81  C8 #11     C7 #10     H72       2   2   1   5     0    -139.062    -0.527   0.501  -0.410  -0.535
 C81  C9 #13     C91 #14    H911      2   2   1   5     2     179.733     0.000   0.000   0.000   0.055
 C81  C9 #13     C91 #14    H912      2   2   1   5     2      59.890     0.000   0.000   0.000   0.055
 C81  C9 #13     C91 #14    H913      2   2   1   5     2     -60.465     0.000   0.000   0.000   0.055
 C9   C81 #12    C8 #11     H8        2   2   2   5     0      -0.235     0.000   0.000  12.000   0.000
 C92  C9 #13     C91 #14    H911      2   2   1   5     0       0.734    -0.034   0.501  -0.410  -0.535
 C92  C9 #13     C91 #14    H912      2   2   1   5     0    -119.110    -0.719   0.501  -0.410  -0.535
 C92  C9 #13     C91 #14    H913      2   2   1   5     0     120.536    -0.716   0.501  -0.410  -0.535
 H51  C5 #8      C6 #9      H61       5   1   1   5     0     -51.607    -0.606   0.284  -1.386   0.314
 H51  C5 #8      C6 #9      H62       5   1   1   5     0      65.061    -0.932   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H61       5   1   1   5     0    -169.761    -0.020   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H62       5   1   1   5     0     -53.093    -0.649   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H71       5   1   1   5     0     162.045    -0.060   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H72       5   1   1   5     0      45.043    -0.406   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H71       5   1   1   5     0      45.570    -0.423   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H72       5   1   1   5     0     -71.432    -1.031   0.284  -1.386   0.314
 H71  C7 #10     C8 #11     H8        5   1   2   5     0     -74.646    -0.514  -0.523  -0.228   0.208
 H72  C7 #10     C8 #11     H8        5   1   2   5     0      41.910    -0.515  -0.523  -0.228   0.208

   TOTAL TORSION STRAIN ENERGY =   -11.0891


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -29.595    11.123    34.194   -23.071   -37.782    -2.935

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C31 #5     O1 #1       3.776   -0.068    0.067   -0.135   -2.039  3.771  0.068 
 C31 #5     O2 #3       2.969    0.465    1.068   -0.603   -6.499  3.747  0.067 
 C32 #6     O2 #3       3.371    0.061    0.384   -0.323   -4.150  3.916  0.061 
 N4 #7      O1 #1       3.479   -0.051    0.178   -0.229    9.105  3.742  0.071 
 N4 #7      C2 #2       3.565   -0.025    0.241   -0.267  -27.664  3.938  0.070 
 N4 #7      C31 #5      3.444    0.020    0.341   -0.322   -5.607  3.914  0.070 
 C5 #8      C3 #4       3.361    0.221    0.686   -0.465   -3.336  4.075  0.067 
 C5 #8      C31 #5      3.702   -0.055    0.148   -0.203    4.515  3.938  0.068 
 C6 #9      C32 #6      3.749   -0.040    0.189   -0.229    0.000  4.075  0.067 
 C7 #10     C32 #6      4.205   -0.064    0.044   -0.108    1.079  4.075  0.067 
 C7 #10     N4 #7       2.861    1.505    2.566   -1.061   -6.729  3.914  0.070 
 C8 #11     C3 #4       4.832   -0.043    0.011   -0.053    2.427  4.193  0.068 
 C8 #11     C32 #6      3.523    0.146    0.566   -0.421   -2.009  4.193  0.068 
 C8 #11     C5 #8       2.908    1.900    3.077   -1.177   -8.956  4.075  0.067 
 C81 #12    O1 #1       3.583   -0.028    0.203   -0.231   -1.554  3.936  0.063 
 C81 #12    C2 #2       4.161   -0.066    0.054   -0.120    5.564  4.095  0.067 
 C81 #12    C3 #4       3.563    0.107    0.499   -0.391   -0.853  4.193  0.068 
 C81 #12    C31 #5      4.699   -0.042    0.010   -0.052    0.966  4.075  0.067 
 C81 #12    C6 #9       2.812    2.740    4.198   -1.458    0.000  4.075  0.067 
 C9 #13     C2 #2       3.457    0.127    0.530   -0.403   -6.925  4.095  0.067 
 C9 #13     C3 #4       3.414    0.293    0.808   -0.515    1.230  4.193  0.068 
 C9 #13     C5 #8       3.698   -0.027    0.224   -0.250   -3.389  4.075  0.067 
 C9 #13     C6 #9       4.243   -0.063    0.040   -0.102    0.000  4.075  0.067 
 C9 #13     C7 #10      3.875   -0.059    0.126   -0.185   -1.212  4.075  0.067 
 C91 #14    O1 #1       3.238    0.076    0.442   -0.366   -2.373  3.771  0.068 
 C91 #14    C2 #2       4.487   -0.046    0.013   -0.060    7.137  3.961  0.068 
 C91 #14    C32 #6      3.727   -0.035    0.204   -0.238    0.911  4.075  0.067 
 C91 #14    N4 #7       3.745   -0.064    0.122   -0.186   -5.162  3.914  0.070 
 C91 #14    C8 #11      3.173    0.613    1.288   -0.674   -3.078  4.075  0.067 
 C92 #15    O2 #3       3.306    0.115    0.481   -0.366   -3.244  3.916  0.061 
 C92 #15    C31 #5      3.685   -0.023    0.234   -0.257    0.707  4.075  0.067 
 C92 #15    C5 #8       3.662   -0.015    0.252   -0.267    1.899  4.075  0.067 
 C92 #15    C6 #9       4.606   -0.046    0.013   -0.060    0.000  4.075  0.067 
 C92 #15    C7 #10      4.646   -0.044    0.012   -0.056    0.750  4.075  0.067 
 C92 #15    C8 #11      3.540    0.129    0.537   -0.408   -1.534  4.193  0.068 
 H311 #16   C2 #2       3.512   -0.026    0.042   -0.069    0.000  3.633  0.027 
 H311 #16   C32 #6      2.783    0.505    0.869   -0.364    0.000  3.793  0.025 
 H311 #16   N4 #7       3.229   -0.011    0.102   -0.113    0.000  3.563  0.030 
 H311 #16   C5 #8       3.057    0.045    0.207   -0.162    0.000  3.599  0.028 
 H312 #17   C2 #2       2.897    0.173    0.412   -0.239    0.000  3.633  0.027 
 H312 #17   O2 #3       2.979   -0.015    0.120   -0.135    0.000  3.280  0.036 
 H312 #17   C32 #6      3.258    0.027    0.159   -0.132    0.000  3.793  0.025 
 H313 #18   C2 #2       2.915    0.156    0.385   -0.229    0.000  3.633  0.027 
 H313 #18   O2 #3       3.010   -0.020    0.106   -0.127    0.000  3.280  0.036 
 H313 #18   C32 #6      3.246    0.031    0.166   -0.135    0.000  3.793  0.025 
 H51 #19    C3 #4       3.238    0.033    0.171   -0.137    0.000  3.793  0.025 
 H51 #19    C31 #5      3.187    0.003    0.127   -0.124    0.000  3.599  0.028 
 H51 #19    C32 #6      2.790    0.490    0.848   -0.358    0.000  3.793  0.025 
 H51 #19    C7 #10      3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H51 #19    C8 #11      3.900   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H51 #19    C81 #12     3.363    0.002    0.109   -0.108    0.000  3.793  0.025 
 H51 #19    H311 #16    2.360    0.144    0.336   -0.192    0.000  2.970  0.022 
 H52 #20    C3 #4       3.676   -0.024    0.037   -0.060    0.000  3.793  0.025 
 H52 #20    C32 #6      2.983    0.194    0.427   -0.233    0.000  3.793  0.025 
 H52 #20    C7 #10      2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H52 #20    C8 #11      3.305    0.014    0.134   -0.120    0.000  3.793  0.025 
 H52 #20    C81 #12     2.983    0.193    0.426   -0.233    0.000  3.793  0.025 
 H61 #21    C32 #6      3.944   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H61 #21    N4 #7       2.751    0.310    0.628   -0.318    0.000  3.563  0.030 
 H61 #21    C8 #11      2.909    0.282    0.556   -0.274    0.000  3.793  0.025 
 H61 #21    C81 #12     3.101    0.098    0.280   -0.182    0.000  3.793  0.025 
 H61 #21    H51 #19     2.420    0.092    0.255   -0.163    0.000  2.970  0.022 
 H61 #21    H52 #20     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H62 #22    N4 #7       3.382   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H62 #22    C8 #11      3.465   -0.012    0.076   -0.089    0.000  3.793  0.025 
 H62 #22    C81 #12     3.853   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H62 #22    H51 #19     2.525    0.033    0.157   -0.124    0.000  2.970  0.022 
 H62 #22    H52 #20     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H71 #23    N4 #7       3.415   -0.028    0.051   -0.078    0.000  3.563  0.030 
 H71 #23    C5 #8       2.944    0.110    0.317   -0.207    0.000  3.599  0.028 
 H71 #23    C81 #12     3.061    0.125    0.323   -0.198    0.000  3.793  0.025 
 H71 #23    H52 #20     2.857   -0.020    0.035   -0.056    0.000  2.970  0.022 
 H71 #23    H61 #21     3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H71 #23    H62 #22     2.419    0.092    0.256   -0.164    0.000  2.970  0.022 
 H72 #24    N4 #7       3.782   -0.026    0.014   -0.040    0.000  3.563  0.030 
 H72 #24    C5 #8       3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H72 #24    C81 #12     3.262    0.026    0.157   -0.131    0.000  3.793  0.025 
 H72 #24    H61 #21     2.378    0.126    0.308   -0.182    0.000  2.970  0.022 
 H72 #24    H62 #22     2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H8 #25     N4 #7       3.398   -0.027    0.054   -0.081   -6.165  3.563  0.030 
 H8 #25     C6 #9       3.518   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H8 #25     C9 #13      2.834    0.401    0.725   -0.324   -1.790  3.793  0.025 
 H8 #25     C91 #14     2.936    0.117    0.328   -0.211    2.306  3.599  0.028 
 H8 #25     H71 #23     2.662   -0.004    0.084   -0.088    0.000  2.970  0.022 
 H8 #25     H72 #24     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H911 #26   O1 #1       2.925    0.010    0.172   -0.163    0.000  3.325  0.035 
 H911 #26   C81 #12     3.515   -0.017    0.064   -0.081    0.000  3.793  0.025 
 H911 #26   C92 #15     2.725    0.649    1.066   -0.416    0.000  3.793  0.025 
 H912 #27   C8 #11      3.189    0.052    0.204   -0.152    0.000  3.793  0.025 
 H912 #27   C81 #12     2.941    0.241    0.497   -0.256    0.000  3.793  0.025 
 H912 #27   C92 #15     3.246    0.031    0.166   -0.135    0.000  3.793  0.025 
 H912 #27   H8 #25      2.743   -0.014    0.059   -0.072    0.000  2.970  0.022 
 H913 #28   C8 #11      3.220    0.040    0.183   -0.143    0.000  3.793  0.025 
 H913 #28   C81 #12     2.943    0.238    0.492   -0.254    0.000  3.793  0.025 
 H913 #28   C92 #15     3.252    0.029    0.162   -0.134    0.000  3.793  0.025 
 H913 #28   H8 #25      2.810   -0.019    0.043   -0.062    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAKNEL

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           8           5
  EXOCYCLIC MULT BOND          13           6
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O11 #2       59    O21 #3       32    O31 #4       32
 N11 #5       65    N21 #6       65    N31 #7       45    C11 #8       64
 C21 #9       37    C31 #10      37    C41 #11      37    C51 #12      37
 C61 #13      64    H31 #14       5    H41 #15       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O11 #2      OFUR   O21 #3      O2N    O31 #4      O2N 
 N11 #5      N5A    N21 #6      N5A    N31 #7      NO2    C11 #8      C5B 
 C21 #9      CB     C31 #10     CB     C41 #11     CB     C51 #12     CB  
 C61 #13     C5B    H31 #14     HC     H41 #15     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    O11 #2     0.242    O21 #3    -0.520    O31 #4    -0.520
 N11 #5    -0.410    N21 #6    -0.410    N31 #7     0.907    C11 #8     0.289
 C21 #9     0.133    C31 #10   -0.150    C41 #11   -0.150    C51 #12    0.177
 C61 #13    0.289    H31 #14    0.150    H41 #15    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O11 #2     0.000    O21 #3     0.000    O31 #4     0.000
 N11 #5     0.000    N21 #6     0.000    N31 #7     0.000    C11 #8     0.000
 C21 #9     0.000    C31 #10    0.000    C41 #11    0.000    C51 #12    0.000
 C61 #13    0.000    H31 #14    0.000    H41 #15    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.83176
 
 Bond Stretching          3.18624
 Angle Bending           20.14655
 Out-of-Plane Bending     0.06985
 Stretch-Bend            -2.83802
 Bond Torsion
     Rotatable Bonds      3.72445
     Ring Bonds           0.02837
     Total Torsion        3.75281
 Nonbonded
     vdW Repulsion       31.42070
     vdW Attraction     -16.26281
     Net vdW             15.15789
 Electrostatic            3.35642
 
     RMS gradient =  6.59E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C51 #12       12   37     0      1.699    1.721   -0.022     0.121     3.378
 O11 #2     N11 #5        59   65     0      1.382    1.388   -0.006     0.013     4.756
 O11 #2     N21 #6        59   65     0      1.382    1.388   -0.006     0.014     4.756
 O21 #3     N31 #7        32   45     0      1.236    1.233    0.003     0.006     9.420
 O31 #4     N31 #7        32   45     0      1.238    1.233    0.005     0.018     9.420
 N11 #5     C11 #8        65   64     0      1.339    1.335    0.004     0.010     8.258
 N21 #6     C61 #13       65   64     0      1.340    1.335    0.005     0.014     8.258
 N31 #7     C21 #9        45   37     0      1.437    1.431    0.006     0.011     4.705
 C11 #8     C21 #9        64   37     0      1.407    1.379    0.028     0.330     6.161
 C11 #8     C61 #13       64   64     0      1.465    1.418    0.047     0.633     4.313
 C21 #9     C31 #10       37   37     0      1.411    1.374    0.037     0.508     5.573
 C31 #10    C41 #11       37   37     0      1.415    1.374    0.041     0.629     5.573
 C31 #10    H31 #14       37    5     0      1.091    1.084    0.007     0.019     5.306
 C41 #11    C51 #12       37   37     0      1.405    1.374    0.031     0.373     5.573
 C41 #11    H41 #15       37    5     0      1.090    1.084    0.006     0.015     5.306
 C51 #12    C61 #13       37   64     0      1.413    1.379    0.034     0.471     6.161

      TOTAL BOND STRAIN ENERGY =     3.1862


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N11  O11 #2     N21   65   59   65    0     111.799    107.683      4.116      0.633      1.754
 O11  N11 #5     C11   59   65   64    0     106.246    103.452      2.794      0.300      1.788
 O11  N21 #6     C61   59   65   64    0     106.166    103.452      2.714      0.283      1.788
 O21  N31 #7     O31   32   45   32    0     125.531    128.036     -2.505      0.205      1.467
 O21  N31 #7     C21   32   45   37    0     117.886    117.857      0.029      0.000      1.298
 O31  N31 #7     C21   32   45   37    0     116.516    117.857     -1.341      0.052      1.298
 N11  C11 #8     C21   65   64   37    0     132.064    134.844     -2.780      0.138      0.799
 N11  C11 #8     C61   65   64   64    0     107.843    113.570     -5.727      0.685      0.916
 C21  C11 #8     C61   37   64   64    0     120.086    136.087    -16.001      5.329      0.854
 N31  C21 #9     C11   45   37   64    0     120.088    110.199      9.889      2.307      1.156
 N31  C21 #9     C31   45   37   37    0     121.635    112.337      9.298      1.974      1.114
 C11  C21 #9     C31   64   37   37    0     118.268    112.567      5.701      0.289      0.423
 C21  C31 #10    C41   37   37   37    0     121.341    119.977      1.364      0.027      0.669
 C21  C31 #10    H31   37   37    5    0     119.806    120.571     -0.765      0.007      0.563
 C41  C31 #10    H31   37   37    5    0     118.854    120.571     -1.717      0.037      0.563
 C31  C41 #11    C51   37   37   37    0     121.922    119.977      1.945      0.055      0.669
 C31  C41 #11    H41   37   37    5    0     118.921    120.571     -1.650      0.034      0.563
 C51  C41 #11    H41   37   37    5    0     119.156    120.571     -1.415      0.025      0.563
 CL1  C51 #12    C41   12   37   37    0     123.597    118.495      5.102      0.523      0.950
 CL1  C51 #12    C61   12   37   64    0     118.745    111.320      7.425      1.233      1.076
 C41  C51 #12    C61   37   37   64    0     117.656    112.567      5.089      0.232      0.423
 N21  C61 #13    C11   65   64   64    0     107.936    113.570     -5.634      0.662      0.916
 N21  C61 #13    C51   65   64   37    0     131.345    134.844     -3.499      0.220      0.799
 C11  C61 #13    C51   64   64   37    0     120.719    136.087    -15.368      4.896      0.854

     TOTAL ANGLE STRAIN ENERGY =    20.1466


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N11  O11 #2     N21   65   59   65    0     111.799      4.116     -0.006     -0.019      0.300
 N21  O11 #2     N11   65   59   65    0     111.799      4.116     -0.006     -0.020      0.300
 O11  N11 #5     C11   59   65   64    0     106.246      2.794     -0.006     -0.050      1.177
 C11  N11 #5     O11   64   65   59    0     106.246      2.794      0.004      0.017      0.594
 O11  N21 #6     C61   59   65   64    0     106.166      2.714     -0.006     -0.051      1.177
 C61  N21 #6     O11   64   65   59    0     106.166      2.714      0.005      0.019      0.594
 O21  N31 #7     O31   32   45   32    0     125.531     -2.505      0.003     -0.006      0.300
 O31  N31 #7     O21   32   45   32    0     125.531     -2.505      0.005     -0.010      0.300
 O21  N31 #7     C21   32   45   37    0     117.886      0.029      0.003      0.000      0.300
 C21  N31 #7     O21   37   45   32    0     117.886      0.029      0.006      0.000      0.300
 O31  N31 #7     C21   32   45   37    0     116.516     -1.341      0.005     -0.005      0.300
 C21  N31 #7     O31   37   45   32    0     116.516     -1.341      0.006     -0.006      0.300
 N11  C11 #8     C21   65   64   37    0     132.064     -2.780      0.004     -0.009      0.300
 C21  C11 #8     N11   37   64   65    0     132.064     -2.780      0.028     -0.059      0.300
 N11  C11 #8     C61   65   64   64    0     107.843     -5.727      0.004     -0.024      0.403
 C61  C11 #8     N11   64   64   65    0     107.843     -5.727      0.047     -0.054      0.079
 C21  C11 #8     C61   37   64   64    0     120.086    -16.001      0.028     -0.312      0.277
 C61  C11 #8     C21   64   64   37    0     120.086    -16.001      0.047     -0.717      0.377
 N31  C21 #9     C11   45   37   64    0     120.088      9.889      0.006      0.043      0.300
 C11  C21 #9     N31   64   37   45    0     120.088      9.889      0.028      0.209      0.300
 N31  C21 #9     C31   45   37   37    0     121.635      9.298      0.006      0.040      0.300
 C31  C21 #9     N31   37   37   45    0     121.635      9.298      0.037      0.259      0.300
 C11  C21 #9     C31   64   37   37    0     118.268      5.701      0.028     -0.092     -0.229
 C31  C21 #9     C11   37   37   64    0     118.268      5.701      0.037     -0.121     -0.229
 C21  C31 #10    C41   37   37   37    0     121.341      1.364      0.037     -0.052     -0.411
 C41  C31 #10    C21   37   37   37    0     121.341      1.364      0.041     -0.058     -0.411
 C21  C31 #10    H31   37   37    5    0     119.806     -0.765      0.037     -0.018      0.250
 H31  C31 #10    C21    5   37   37    0     119.806     -0.765      0.007     -0.004      0.279
 C41  C31 #10    H31   37   37    5    0     118.854     -1.717      0.041     -0.045      0.250
 H31  C31 #10    C41    5   37   37    0     118.854     -1.717      0.007     -0.009      0.279
 C31  C41 #11    C51   37   37   37    0     121.922      1.945      0.041     -0.083     -0.411
 C51  C41 #11    C31   37   37   37    0     121.922      1.945      0.031     -0.063     -0.411
 C31  C41 #11    H41   37   37    5    0     118.921     -1.650      0.041     -0.043      0.250
 H41  C41 #11    C31    5   37   37    0     118.921     -1.650      0.006     -0.007      0.279
 C51  C41 #11    H41   37   37    5    0     119.156     -1.415      0.031     -0.028      0.250
 H41  C41 #11    C51    5   37   37    0     119.156     -1.415      0.006     -0.006      0.279
 CL1  C51 #12    C41   12   37   37    0     123.597      5.102     -0.022     -0.140      0.500
 C41  C51 #12    CL1   37   37   12    0     123.597      5.102      0.031      0.121      0.300
 CL1  C51 #12    C61   12   37   64    0     118.745      7.425     -0.022     -0.203      0.500
 C61  C51 #12    CL1   64   37   12    0     118.745      7.425      0.034      0.189      0.300
 C41  C51 #12    C61   37   37   64    0     117.656      5.089      0.031     -0.092     -0.229
 C61  C51 #12    C41   64   37   37    0     117.656      5.089      0.034     -0.099     -0.229
 N21  C61 #13    C11   65   64   64    0     107.936     -5.634      0.005     -0.027      0.403
 C11  C61 #13    N21   64   64   65    0     107.936     -5.634      0.047     -0.053      0.079
 N21  C61 #13    C51   65   64   37    0     131.345     -3.499      0.005     -0.013      0.300
 C51  C61 #13    N21   37   64   65    0     131.345     -3.499      0.034     -0.089      0.300
 C11  C61 #13    C51   64   64   37    0     120.719    -15.368      0.047     -0.689      0.377
 C51  C61 #13    C11   37   64   64    0     120.719    -15.368      0.034     -0.361      0.277

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.8380


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O21  N31  O31  C21 #9        32 45 32 37         2.729       0.024      0.150
 O21  N31  C21  O31 #4        32 45 37 32        -2.512       0.021      0.150
 O31  N31  C21  O21 #3        32 45 37 32         2.481       0.020      0.150
 N11  C11  C21  C61 #13       65 64 37 64        -0.999       0.001      0.040
 N11  C11  C61  C21 #9        65 64 64 37         0.779       0.001      0.040
 C21  C11  C61  N11 #5        37 64 64 65        -0.857       0.001      0.040
 N31  C21  C11  C31 #10       45 37 64 37         0.903       0.001      0.035
 N31  C21  C31  C11 #8        45 37 37 64        -0.918       0.001      0.035
 C11  C21  C31  N31 #7        64 37 37 45         0.887       0.001      0.035
 C21  C31  C41  H31 #14       37 37 37  5        -0.113       0.000      0.015
 C21  C31  H31  C41 #11       37 37  5 37         0.112       0.000      0.015
 C41  C31  H31  C21 #9        37 37  5 37        -0.111       0.000      0.015
 C31  C41  C51  H41 #15       37 37 37  5         0.109       0.000      0.015
 C31  C41  H41  C51 #12       37 37  5 37        -0.105       0.000      0.015
 C51  C41  H41  C31 #10       37 37  5 37         0.106       0.000      0.015
 CL1  C51  C41  C61 #13       12 37 37 64         0.382       0.000      0.035
 CL1  C51  C61  C41 #11       12 37 64 37        -0.363       0.000      0.035
 C41  C51  C61  CL1 #1        37 37 64 12         0.360       0.000      0.035
 N21  C61  C11  C51 #12       65 64 64 37        -0.174       0.000      0.040
 N21  C61  C51  C11 #8        65 64 37 64         0.220       0.000      0.040
 C11  C61  C51  N21 #6        64 64 37 65        -0.192       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0699


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C51 #12    C41 #11    C31      12  37  37  37     0    -179.901     0.000   0.000   7.000   0.000
 CL1  C51 #12    C41 #11    H41      12  37  37   5     0      -0.025     0.000   0.000   7.000   0.000
 CL1  C51 #12    C61 #13    N21      12  37  64  65     0       0.248     0.000   0.000   7.000   0.000
 CL1  C51 #12    C61 #13    C11      12  37  64  64     0     179.992     0.000   0.000   7.000   0.000
 O11  N11 #5     C11 #8     C21      59  65  64  37     0    -179.975     0.000   0.000   7.000   0.000
 O11  N11 #5     C11 #8     C61      59  65  64  64     0      -1.025     0.002   0.000   7.000   0.000
 O11  N21 #6     C61 #13    C11      59  65  64  64     0      -0.376     0.000   0.000   7.000   0.000
 O11  N21 #6     C61 #13    C51      59  65  64  37     0     179.393     0.001   0.000   7.000   0.000
 O21  N31 #7     C21 #9     C11      32  45  37  64     0     -47.926     0.992   0.000   1.800   0.000
 O21  N31 #7     C21 #9     C31      32  45  37  37     0     133.135     0.959   0.000   1.800   0.000
 O31  N31 #7     C21 #9     C11      32  45  37  64     0     134.882     0.904   0.000   1.800   0.000
 O31  N31 #7     C21 #9     C31      32  45  37  37     0     -44.058     0.870   0.000   1.800   0.000
 N11  O11 #2     N21 #6     C61      65  59  65  64     0      -0.263     0.000   0.000   7.000   0.000
 N11  C11 #8     C21 #9     N31      65  64  37  45     0      -1.010     0.002   0.000   7.000   0.000
 N11  C11 #8     C21 #9     C31      65  64  37  37     0     177.965     0.009   0.000   7.000   0.000
 N11  C11 #8     C61 #13    N21      65  64  64  65     0       0.906     0.002   0.000   7.000   0.000
 N11  C11 #8     C61 #13    C51      65  64  64  37     0    -178.892     0.003   0.000   7.000   0.000
 N21  O11 #2     N11 #5     C11      65  59  65  64     0       0.839     0.002   0.000   7.000   0.000
 N21  C61 #13    C11 #8     C21      65  64  64  37     0    -179.994     0.000   0.000   7.000   0.000
 N21  C61 #13    C51 #12    C41      65  64  37  37     0    -179.342     0.001   0.000   7.000   0.000
 N31  C21 #9     C11 #8     C61      45  37  64  64     0    -179.856     0.000   0.000   7.000   0.000
 N31  C21 #9     C31 #10    C41      45  37  37  37     0     179.925     0.000   0.000   7.000   0.000
 N31  C21 #9     C31 #10    H31      45  37  37   5     0      -0.206     0.000   0.000   7.000   0.000
 C11  C21 #9     C31 #10    C41      64  37  37  37     0       0.966     0.002   0.000   7.000   0.000
 C11  C21 #9     C31 #10    H31      64  37  37   5     0    -179.164     0.001   0.000   7.000   0.000
 C11  C61 #13    C51 #12    C41      64  64  37  37     0       0.402     0.000   0.000   7.000   0.000
 C21  C11 #8     C61 #13    C51      37  64  64  37     0       0.208     0.000   0.000   7.000   0.000
 C21  C31 #10    C41 #11    C51      37  37  37  37     0      -0.361     0.000   0.000   7.000   0.000
 C21  C31 #10    C41 #11    H41      37  37  37   5     0     179.763     0.000   0.000   7.000   0.000
 C31  C21 #9     C11 #8     C61      37  37  64  64     0      -0.881     0.002   0.000   7.000   0.000
 C31  C41 #11    C51 #12    C61      37  37  37  64     0      -0.332     0.000   0.000   7.000   0.000
 C51  C41 #11    C31 #10    H31      37  37  37   5     0     179.768     0.000   0.000   7.000   0.000
 C61  C51 #12    C41 #11    H41      64  37  37   5     0     179.543     0.000   0.000   7.000   0.000
 H31  C31 #10    C41 #11    H41       5  37  37   5     0      -0.107     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.7528


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    22.239    15.158    31.421   -16.263     3.356     3.724

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O11 #2     CL1 #1      4.495   -0.075    0.017   -0.092   -3.127  3.845  0.128 
 N11 #5     O21 #3      3.020    0.413    1.019   -0.606   23.045  3.767  0.072 
 N11 #5     O31 #4      4.065   -0.061    0.027   -0.088   17.191  3.767  0.072 
 N21 #6     CL1 #1      3.152    1.043    2.341   -1.297    5.640  3.995  0.139 
 N31 #7     O11 #2      4.352   -0.044    0.012   -0.055   16.542  3.805  0.067 
 N31 #7     N11 #5      3.035    0.839    1.646   -0.807  -30.001  3.962  0.072 
 C11 #8     CL1 #1      4.054   -0.135    0.180   -0.314   -3.102  4.142  0.136 
 C11 #8     O21 #3      2.880    1.454    2.456   -1.002  -12.766  3.955  0.064 
 C11 #8     O31 #4      3.446    0.037    0.353   -0.315  -10.698  3.955  0.064 
 C21 #9     CL1 #1      4.591   -0.103    0.036   -0.139   -1.684  4.142  0.136 
 C21 #9     O11 #2      3.570   -0.029    0.194   -0.223    2.213  3.916  0.061 
 C21 #9     N21 #6      3.589    0.008    0.308   -0.301   -3.729  4.055  0.068 
 C31 #10    CL1 #1      4.052   -0.134    0.181   -0.315    1.612  4.142  0.136 
 C31 #10    O21 #3      3.467    0.025    0.328   -0.303    5.524  3.955  0.064 
 C31 #10    O31 #4      2.865    1.546    2.581   -1.035    6.664  3.955  0.064 
 C31 #10    N11 #5      3.720   -0.038    0.200   -0.238    4.060  4.055  0.068 
 C31 #10    N21 #6      4.128   -0.067    0.054   -0.121    4.885  4.055  0.068 
 C41 #11    O31 #4      4.234   -0.056    0.027   -0.082    6.046  3.955  0.064 
 C41 #11    N11 #5      4.129   -0.067    0.054   -0.121    4.884  4.055  0.068 
 C41 #11    N21 #6      3.711   -0.036    0.206   -0.242    4.070  4.055  0.068 
 C41 #11    N31 #7      3.785   -0.041    0.197   -0.239   -8.835  4.115  0.069 
 C41 #11    C11 #8      2.814    3.708    5.482   -1.775   -3.768  4.193  0.068 
 C51 #12    O11 #2      3.573   -0.030    0.192   -0.221    2.942  3.916  0.061 
 C51 #12    N11 #5      3.597    0.004    0.300   -0.296   -4.952  4.055  0.068 
 C51 #12    N31 #7      4.329   -0.063    0.036   -0.099   12.174  4.115  0.069 
 C51 #12    C21 #9      2.892    2.804    4.293   -1.490    1.993  4.193  0.068 
 C61 #13    O21 #3      4.291   -0.053    0.022   -0.075  -11.487  3.955  0.064 
 C61 #13    N31 #7      3.807   -0.046    0.184   -0.230   16.913  4.115  0.069 
 C61 #13    C31 #10     2.810    3.756    5.545   -1.789   -3.772  4.193  0.068 
 H31 #14    O31 #4      2.708    0.187    0.471   -0.284   -9.392  3.368  0.034 
 H31 #14    N31 #7      2.721    0.496    0.879   -0.383   12.228  3.667  0.028 
 H31 #14    C11 #8      3.412   -0.006    0.092   -0.098    3.116  3.793  0.025 
 H31 #14    C51 #12     3.439   -0.009    0.084   -0.093    1.895  3.793  0.025 
 H31 #14    C61 #13     3.901   -0.024    0.017   -0.041    3.641  3.793  0.025 
 H41 #15    CL1 #1      2.914    0.428    0.934   -0.506   -2.231  3.713  0.053 
 H41 #15    C11 #8      3.904   -0.024    0.017   -0.041    3.638  3.793  0.025 
 H41 #15    C21 #9      3.439   -0.010    0.084   -0.093    1.424  3.793  0.025 
 H41 #15    C61 #13     3.402   -0.005    0.095   -0.100    3.125  3.793  0.025 
 H41 #15    H31 #14     2.469    0.060    0.203   -0.143    2.224  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAKNIP

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    S2 #2        17    O1 #3         7    O2 #4         7
 C1 #5         2    C2 #6         1    C3 #7         1    C4 #8         1
 C5 #9         2    C6 #10        1    H21 #11       5    H22 #12       5
 H31 #13       5    H32 #14       5    H41 #15       5    H42 #16       5
 H51 #17       5    H61 #18       5    H62 #19       5    H63 #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    S2 #2       S=O    O1 #3       O=S    O2 #4       O=S 
 C1 #5       C=C    C2 #6       CR     C3 #7       CR     C4 #8       CR  
 C5 #9       C=C    C6 #10      CR     H21 #11     HC     H22 #12     HC  
 H31 #13     HC     H32 #14     HC     H41 #15     HC     H42 #16     HC  
 H51 #17     HC     H61 #18     HC     H62 #19     HC     H63 #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.251    S2 #2      0.251    O1 #3     -0.500    O2 #4     -0.500
 C1 #5      0.112    C2 #6      0.194    C3 #7      0.000    C4 #8      0.194
 C5 #9     -0.288    C6 #10     0.138    H21 #11    0.000    H22 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H41 #15    0.000    H42 #16    0.000
 H51 #17    0.150    H61 #18    0.000    H62 #19    0.000    H63 #20    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H21 #11    0.000    H22 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H41 #15    0.000    H42 #16    0.000
 H51 #17    0.000    H61 #18    0.000    H62 #19    0.000    H63 #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.55811
 
 Bond Stretching          0.35365
 Angle Bending            3.88627
 Out-of-Plane Bending     0.00736
 Stretch-Bend             0.34133
 Bond Torsion
     Rotatable Bonds     -2.56012
     Ring Bonds           1.46577
     Total Torsion       -1.09435
 Nonbonded
     vdW Repulsion       25.75843
     vdW Attraction     -16.53412
     Net vdW              9.22431
 Electrostatic           -0.16047
 
     RMS gradient =  4.73E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         17    7     0      1.502    1.500    0.002     0.002     8.770
 S1 #1      C1 #5         17    2     0      1.786    1.773    0.013     0.041     3.247
 S1 #1      C4 #8         17    1     0      1.818    1.813    0.005     0.004     2.841
 S2 #2      O2 #4         17    7     0      1.501    1.500    0.001     0.000     8.770
 S2 #2      C1 #5         17    2     0      1.778    1.773    0.005     0.005     3.247
 S2 #2      C2 #6         17    1     0      1.819    1.813    0.006     0.007     2.841
 C1 #5      C5 #9          2    2     0      1.343    1.333    0.010     0.064     9.505
 C2 #6      C3 #7          1    1     0      1.524    1.508    0.016     0.078     4.258
 C2 #6      H21 #11        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      H22 #12        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      C4 #8          1    1     0      1.521    1.508    0.013     0.051     4.258
 C3 #7      H31 #13        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #7      H32 #14        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #8      H41 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #8      H42 #16        1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #9      C6 #10         2    1     0      1.496    1.482    0.014     0.060     4.539
 C5 #9      H51 #17        2    5     0      1.091    1.083    0.008     0.023     5.170
 C6 #10     H61 #18        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #10     H62 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #10     H63 #20        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.3537


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17    2    0     107.412    105.412      2.000      0.128      1.478
 O1   S1 #1      C4     7   17    1    0     106.873    107.104     -0.231      0.002      1.408
 C1   S1 #1      C4     2   17    1    0      96.917     94.732      2.185      0.143      1.387
 O2   S2 #2      C1     7   17    2    0     106.433    105.412      1.021      0.034      1.478
 O2   S2 #2      C2     7   17    1    0     106.971    107.104     -0.133      0.001      1.408
 C1   S2 #2      C2     2   17    1    0      97.016     94.732      2.284      0.156      1.387
 S1   C1 #5      S2    17    2   17    0     117.450    117.955     -0.505      0.006      1.051
 S1   C1 #5      C5    17    2    2    0     120.549    117.167      3.382      0.239      0.977
 S2   C1 #5      C5    17    2    2    0     121.947    117.167      4.780      0.473      0.977
 S2   C2 #6      C3    17    1    1    0     112.762    108.578      4.184      0.406      1.089
 S2   C2 #6      H21   17    1    5    0     108.487    107.944      0.543      0.004      0.634
 S2   C2 #6      H22   17    1    5    0     106.484    107.944     -1.460      0.030      0.634
 C3   C2 #6      H21    1    1    5    0     111.583    110.549      1.034      0.015      0.636
 C3   C2 #6      H22    1    1    5    0     109.611    110.549     -0.938      0.012      0.636
 H21  C2 #6      H22    5    1    5    0     107.665    108.836     -1.171      0.016      0.516
 C2   C3 #7      C4     1    1    1    0     112.669    109.608      3.061      0.171      0.851
 C2   C3 #7      H31    1    1    5    0     110.763    110.549      0.214      0.001      0.636
 C2   C3 #7      H32    1    1    5    0     107.987    110.549     -2.562      0.093      0.636
 C4   C3 #7      H31    1    1    5    0     110.468    110.549     -0.081      0.000      0.636
 C4   C3 #7      H32    1    1    5    0     108.069    110.549     -2.480      0.087      0.636
 H31  C3 #7      H32    5    1    5    0     106.630    108.836     -2.206      0.056      0.516
 S1   C4 #8      C3    17    1    1    0     112.705    108.578      4.127      0.395      1.089
 S1   C4 #8      H41   17    1    5    0     106.538    107.944     -1.406      0.028      0.634
 S1   C4 #8      H42   17    1    5    0     108.693    107.944      0.749      0.008      0.634
 C3   C4 #8      H41    1    1    5    0     109.728    110.549     -0.821      0.009      0.636
 C3   C4 #8      H42    1    1    5    0     111.284    110.549      0.735      0.007      0.636
 H41  C4 #8      H42    5    1    5    0     107.662    108.836     -1.174      0.016      0.516
 C1   C5 #9      C6     2    2    1    0     128.488    122.141      6.347      0.567      0.672
 C1   C5 #9      H51    2    2    5    0     118.178    121.004     -2.826      0.096      0.535
 C6   C5 #9      H51    1    2    5    0     113.331    120.108     -6.777      0.470      0.446
 C5   C6 #10     H61    2    1    5    0     113.869    110.292      3.577      0.173      0.632
 C5   C6 #10     H62    2    1    5    0     109.537    110.292     -0.755      0.008      0.632
 C5   C6 #10     H63    2    1    5    0     109.610    110.292     -0.682      0.006      0.632
 H61  C6 #10     H62    5    1    5    0     107.717    108.836     -1.119      0.014      0.516
 H61  C6 #10     H63    5    1    5    0     107.868    108.836     -0.968      0.011      0.516
 H62  C6 #10     H63    5    1    5    0     108.067    108.836     -0.769      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.8863


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17    2    0     107.412      2.000      0.002      0.003      0.300
 C1   S1 #1      O1     2   17    7    0     107.412      2.000      0.013      0.020      0.300
 O1   S1 #1      C4     7   17    1    0     106.873     -0.231      0.002      0.000      0.300
 C4   S1 #1      O1     1   17    7    0     106.873     -0.231      0.005     -0.001      0.300
 C1   S1 #1      C4     2   17    1    0      96.917      2.185      0.013      0.022      0.300
 C4   S1 #1      C1     1   17    2    0      96.917      2.185      0.005      0.008      0.300
 O2   S2 #2      C1     7   17    2    0     106.433      1.021      0.001      0.000      0.300
 C1   S2 #2      O2     2   17    7    0     106.433      1.021      0.005      0.004      0.300
 O2   S2 #2      C2     7   17    1    0     106.971     -0.133      0.001      0.000      0.300
 C2   S2 #2      O2     1   17    7    0     106.971     -0.133      0.006     -0.001      0.300
 C1   S2 #2      C2     2   17    1    0      97.016      2.284      0.005      0.008      0.300
 C2   S2 #2      C1     1   17    2    0      97.016      2.284      0.006      0.010      0.300
 S1   C1 #5      S2    17    2   17    0     117.450     -0.505      0.013     -0.009      0.500
 S2   C1 #5      S1    17    2   17    0     117.450     -0.505      0.005     -0.003      0.500
 S1   C1 #5      C5    17    2    2    0     120.549      3.382      0.013      0.057      0.500
 C5   C1 #5      S1     2    2   17    0     120.549      3.382      0.010      0.025      0.300
 S2   C1 #5      C5    17    2    2    0     121.947      4.780      0.005      0.028      0.500
 C5   C1 #5      S2     2    2   17    0     121.947      4.780      0.010      0.035      0.300
 S2   C2 #6      C3    17    1    1    0     112.762      4.184      0.006      0.031      0.500
 C3   C2 #6      S2     1    1   17    0     112.762      4.184      0.016      0.051      0.300
 S2   C2 #6      H21   17    1    5    0     108.487      0.543      0.006      0.003      0.350
 H21  C2 #6      S2     5    1   17    0     108.487      0.543      0.002      0.000      0.050
 S2   C2 #6      H22   17    1    5    0     106.484     -1.460      0.006     -0.008      0.350
 H22  C2 #6      S2     5    1   17    0     106.484     -1.460      0.002      0.000      0.050
 C3   C2 #6      H21    1    1    5    0     111.583      1.034      0.016      0.010      0.227
 H21  C2 #6      C3     5    1    1    0     111.583      1.034      0.002      0.000      0.070
 C3   C2 #6      H22    1    1    5    0     109.611     -0.938      0.016     -0.009      0.227
 H22  C2 #6      C3     5    1    1    0     109.611     -0.938      0.002      0.000      0.070
 H21  C2 #6      H22    5    1    5    0     107.665     -1.171      0.002     -0.001      0.115
 H22  C2 #6      H21    5    1    5    0     107.665     -1.171      0.002     -0.001      0.115
 C2   C3 #7      C4     1    1    1    0     112.669      3.061      0.016      0.026      0.206
 C4   C3 #7      C2     1    1    1    0     112.669      3.061      0.013      0.021      0.206
 C2   C3 #7      H31    1    1    5    0     110.763      0.214      0.016      0.002      0.227
 H31  C3 #7      C2     5    1    1    0     110.763      0.214      0.004      0.000      0.070
 C2   C3 #7      H32    1    1    5    0     107.987     -2.562      0.016     -0.024      0.227
 H32  C3 #7      C2     5    1    1    0     107.987     -2.562      0.004     -0.002      0.070
 C4   C3 #7      H31    1    1    5    0     110.468     -0.081      0.013     -0.001      0.227
 H31  C3 #7      C4     5    1    1    0     110.468     -0.081      0.004      0.000      0.070
 C4   C3 #7      H32    1    1    5    0     108.069     -2.480      0.013     -0.019      0.227
 H32  C3 #7      C4     5    1    1    0     108.069     -2.480      0.004     -0.002      0.070
 H31  C3 #7      H32    5    1    5    0     106.630     -2.206      0.004     -0.002      0.115
 H32  C3 #7      H31    5    1    5    0     106.630     -2.206      0.004     -0.002      0.115
 S1   C4 #8      C3    17    1    1    0     112.705      4.127      0.005      0.024      0.500
 C3   C4 #8      S1     1    1   17    0     112.705      4.127      0.013      0.041      0.300
 S1   C4 #8      H41   17    1    5    0     106.538     -1.406      0.005     -0.006      0.350
 H41  C4 #8      S1     5    1   17    0     106.538     -1.406      0.002      0.000      0.050
 S1   C4 #8      H42   17    1    5    0     108.693      0.749      0.005      0.003      0.350
 H42  C4 #8      S1     5    1   17    0     108.693      0.749      0.003      0.000      0.050
 C3   C4 #8      H41    1    1    5    0     109.728     -0.821      0.013     -0.006      0.227
 H41  C4 #8      C3     5    1    1    0     109.728     -0.821      0.002      0.000      0.070
 C3   C4 #8      H42    1    1    5    0     111.284      0.735      0.013      0.005      0.227
 H42  C4 #8      C3     5    1    1    0     111.284      0.735      0.003      0.000      0.070
 H41  C4 #8      H42    5    1    5    0     107.662     -1.174      0.002     -0.001      0.115
 H42  C4 #8      H41    5    1    5    0     107.662     -1.174      0.003     -0.001      0.115
 C1   C5 #9      C6     2    2    1    0     128.488      6.347      0.010      0.032      0.207
 C6   C5 #9      C1     1    2    2    0     128.488      6.347      0.014      0.044      0.203
 C1   C5 #9      H51    2    2    5    0     118.178     -2.826      0.010     -0.014      0.207
 H51  C5 #9      C1     5    2    2    0     118.178     -2.826      0.008     -0.009      0.157
 C6   C5 #9      H51    1    2    5    0     113.331     -6.777      0.014     -0.050      0.215
 H51  C5 #9      C6     5    2    1    0     113.331     -6.777      0.008     -0.017      0.128
 C5   C6 #10     H61    2    1    5    0     113.869      3.577      0.014      0.029      0.234
 H61  C6 #10     C5     5    1    2    0     113.869      3.577     -0.001     -0.001      0.088
 C5   C6 #10     H62    2    1    5    0     109.537     -0.755      0.014     -0.006      0.234
 H62  C6 #10     C5     5    1    2    0     109.537     -0.755      0.002      0.000      0.088
 C5   C6 #10     H63    2    1    5    0     109.610     -0.682      0.014     -0.006      0.234
 H63  C6 #10     C5     5    1    2    0     109.610     -0.682      0.002      0.000      0.088
 H61  C6 #10     H62    5    1    5    0     107.717     -1.119     -0.001      0.000      0.115
 H62  C6 #10     H61    5    1    5    0     107.717     -1.119      0.002     -0.001      0.115
 H61  C6 #10     H63    5    1    5    0     107.868     -0.968     -0.001      0.000      0.115
 H63  C6 #10     H61    5    1    5    0     107.868     -0.968      0.002      0.000      0.115
 H62  C6 #10     H63    5    1    5    0     108.067     -0.769      0.002      0.000      0.115
 H63  C6 #10     H62    5    1    5    0     108.067     -0.769      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3413


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   C1   C4 #8          7 17  2  1        68.744       0.000      0.000
 O1   S1   C4   C1 #5          7 17  1  2       -68.320       0.000      0.000
 C1   S1   C4   O1 #3          2 17  1  7        63.609       0.000      0.000
 O2   S2   C1   C2 #6          7 17  2  1        68.801       0.000      0.000
 O2   S2   C2   C1 #5          7 17  1  2       -69.222       0.000      0.000
 C1   S2   C2   O2 #4          2 17  1  7        64.289       0.000      0.000
 S1   C1   S2   C5 #9         17  2 17  2         2.264       0.002      0.020
 S1   C1   C5   S2 #2         17  2  2 17        -2.333       0.002      0.020
 S2   C1   C5   S1 #1         17  2  2 17         2.368       0.002      0.020
 C1   C5   C6   H51 #17        2  2  1  5         0.607       0.000      0.013
 C1   C5   H51  C6 #10         2  2  5  1        -0.539       0.000      0.013
 C6   C5   H51  C1 #5          1  2  5  2         0.517       0.000      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0074


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      S2 #2      O2       17   2  17   7     0     -48.421     0.796   0.000   1.423   0.000
 S1   C1 #5      S2 #2      C2       17   2  17   1     0      61.634     1.102   0.000   1.423   0.000
 S1   C1 #5      C5 #9      C6       17   2   2   1     0     178.402     0.009   0.000  12.000   0.000
 S1   C1 #5      C5 #9      H51      17   2   2   5     0      -0.910     0.003   0.000  12.000   0.000
 S1   C4 #8      C3 #7      C2       17   1   1   1     0     -69.360     0.018   0.000   0.000   0.300
 S1   C4 #8      C3 #7      H31      17   1   1   5     0      55.110     0.005   0.000   0.000   0.300
 S1   C4 #8      C3 #7      H32      17   1   1   5     0     171.412     0.015   0.000   0.000   0.300
 S2   C1 #5      S1 #1      O1       17   2  17   7     0    -171.907     0.028   0.000   1.423   0.000
 S2   C1 #5      S1 #1      C4       17   2  17   1     0     -61.758     1.104   0.000   1.423   0.000
 S2   C1 #5      C5 #9      C6       17   2   2   1     0       1.152     0.005   0.000  12.000   0.000
 S2   C1 #5      C5 #9      H51      17   2   2   5     0    -178.160     0.012   0.000  12.000   0.000
 S2   C2 #6      C3 #7      C4       17   1   1   1     0      69.182     0.017   0.000   0.000   0.300
 S2   C2 #6      C3 #7      H31      17   1   1   5     0     -55.126     0.005   0.000   0.000   0.300
 S2   C2 #6      C3 #7      H32      17   1   1   5     0    -171.543     0.014   0.000   0.000   0.300
 O1   S1 #1      C1 #5      C5        7  17   2   2     0      10.723     0.049   0.000   1.423   0.000
 O1   S1 #1      C4 #8      C3        7  17   1   1     0     169.765     0.025   0.000   0.000   0.350
 O1   S1 #1      C4 #8      H41       7  17   1   5     0     -69.841     0.014   0.000   0.000   0.212
 O1   S1 #1      C4 #8      H42       7  17   1   5     0      45.918     0.028   0.000   0.000   0.212
 O2   S2 #2      C1 #5      C5        7  17   2   2     0     128.911     0.862   0.000   1.423   0.000
 O2   S2 #2      C2 #6      C3        7  17   1   1     0      50.628     0.021   0.000   0.000   0.350
 O2   S2 #2      C2 #6      H21       7  17   1   5     0     174.746     0.004   0.000   0.000   0.212
 O2   S2 #2      C2 #6      H22       7  17   1   5     0     -69.620     0.013   0.000   0.000   0.212
 C1   S1 #1      C4 #8      C3        2  17   1   1     0      59.168     0.000   0.000   0.000   0.350
 C1   S1 #1      C4 #8      H41       2  17   1   5     0     179.562     0.000   0.000   0.000   0.350
 C1   S1 #1      C4 #8      H42       2  17   1   5     0     -64.679     0.005   0.000   0.000   0.350
 C1   S2 #2      C2 #6      C3        2  17   1   1     0     -58.979     0.000   0.000   0.000   0.350
 C1   S2 #2      C2 #6      H21       2  17   1   5     0      65.139     0.006   0.000   0.000   0.350
 C1   S2 #2      C2 #6      H22       2  17   1   5     0    -179.227     0.000   0.000   0.000   0.350
 C1   C5 #9      C6 #10     H61       2   2   1   5     0       1.219    -0.034   0.501  -0.410  -0.535
 C1   C5 #9      C6 #10     H62       2   2   1   5     0     121.891    -0.711   0.501  -0.410  -0.535
 C1   C5 #9      C6 #10     H63       2   2   1   5     0    -119.700    -0.718   0.501  -0.410  -0.535
 C2   S2 #2      C1 #5      C5        1  17   2   2     0    -121.035     1.045   0.000   1.423   0.000
 C2   C3 #7      C4 #8      H41       1   1   1   5     0     172.094     0.002   0.639  -0.630   0.264
 C2   C3 #7      C4 #8      H42       1   1   1   5     0      53.042     0.118   0.639  -0.630   0.264
 C4   S1 #1      C1 #5      C5        1  17   2   2     0     120.872     1.048   0.000   1.423   0.000
 C4   C3 #7      C2 #6      H21       1   1   1   5     0     -53.214     0.115   0.639  -0.630   0.264
 C4   C3 #7      C2 #6      H22       1   1   1   5     0    -172.383     0.002   0.639  -0.630   0.264
 H21  C2 #6      C3 #7      H31       5   1   1   5     0    -177.522    -0.001   0.284  -1.386   0.314
 H21  C2 #6      C3 #7      H32       5   1   1   5     0      66.061    -0.950   0.284  -1.386   0.314
 H22  C2 #6      C3 #7      H31       5   1   1   5     0      63.309    -0.898   0.284  -1.386   0.314
 H22  C2 #6      C3 #7      H32       5   1   1   5     0     -53.108    -0.649   0.284  -1.386   0.314
 H31  C3 #7      C4 #8      H41       5   1   1   5     0     -63.436    -0.901   0.284  -1.386   0.314
 H31  C3 #7      C4 #8      H42       5   1   1   5     0     177.512    -0.001   0.284  -1.386   0.314
 H32  C3 #7      C4 #8      H41       5   1   1   5     0      52.867    -0.642   0.284  -1.386   0.314
 H32  C3 #7      C4 #8      H42       5   1   1   5     0     -66.186    -0.953   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H61       5   2   1   5     0    -179.442     0.000  -0.523  -0.228   0.208
 H51  C5 #9      C6 #10     H62       5   2   1   5     0     -58.770    -0.564  -0.523  -0.228   0.208
 H51  C5 #9      C6 #10     H63       5   2   1   5     0      59.639    -0.563  -0.523  -0.228   0.208

   TOTAL TORSION STRAIN ENERGY =    -1.0944


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     6.504     9.224    25.758   -16.534    -0.160    -2.560

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S2 #2       4.284   -0.098    0.043   -0.141   -7.197  3.959  0.118 
 O2 #4      S1 #1       3.273    0.375    1.190   -0.815   -9.388  3.959  0.118 
 C2 #6      S1 #1       3.320    0.659    1.709   -1.050    3.582  4.111  0.131 
 C3 #7      O1 #3       4.009   -0.058    0.028   -0.085    0.000  3.747  0.067 
 C3 #7      O2 #4       3.095    0.214    0.674   -0.461    0.000  3.747  0.067 
 C3 #7      C1 #5       3.070    0.975    1.807   -0.832    0.000  4.075  0.067 
 C4 #8      S2 #2       3.321    0.656    1.704   -1.048    3.581  4.111  0.131 
 C4 #8      O2 #4       3.769   -0.066    0.062   -0.128   -8.413  3.747  0.067 
 C5 #9      O1 #3       2.941    0.930    1.706   -0.777   11.998  3.916  0.061 
 C5 #9      O2 #4       3.730   -0.055    0.113   -0.167    9.494  3.916  0.061 
 C5 #9      C2 #6       3.745   -0.039    0.192   -0.231   -3.660  4.075  0.067 
 C5 #9      C3 #7       4.291   -0.061    0.034   -0.095    0.000  4.075  0.067 
 C5 #9      C4 #8       3.736   -0.037    0.198   -0.234   -3.668  4.075  0.067 
 C6 #10     S1 #1       4.179   -0.129    0.106   -0.236    2.039  4.111  0.131 
 C6 #10     S2 #2       3.232    1.040    2.289   -1.249    2.627  4.111  0.131 
 C6 #10     C2 #6       4.394   -0.050    0.016   -0.066    1.998  3.938  0.068 
 H21 #11    S1 #1       3.672   -0.043    0.084   -0.127    0.000  3.841  0.047 
 H21 #11    O2 #4       3.590   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H21 #11    C1 #5       2.886    0.315    0.603   -0.288    0.000  3.793  0.025 
 H21 #11    C4 #8       2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H21 #11    C5 #9       3.629   -0.023    0.043   -0.066    0.000  3.793  0.025 
 H22 #12    S1 #1       4.320   -0.034    0.010   -0.044    0.000  3.841  0.047 
 H22 #12    O2 #4       2.950   -0.009    0.135   -0.144    0.000  3.280  0.036 
 H22 #12    C1 #5       3.664   -0.023    0.038   -0.062    0.000  3.793  0.025 
 H22 #12    C4 #8       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H31 #13    S1 #1       2.948    0.539    1.065   -0.526    0.000  3.841  0.047 
 H31 #13    S2 #2       2.957    0.514    1.029   -0.515    0.000  3.841  0.047 
 H31 #13    O2 #4       2.697    0.128    0.386   -0.258    0.000  3.280  0.036 
 H31 #13    C1 #5       3.421   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H31 #13    H21 #11     3.089   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H31 #13    H22 #12     2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H32 #14    S1 #1       3.732   -0.046    0.068   -0.114    0.000  3.841  0.047 
 H32 #14    S2 #2       3.735   -0.046    0.068   -0.114    0.000  3.841  0.047 
 H32 #14    H21 #11     2.529    0.032    0.154   -0.123    0.000  2.970  0.022 
 H32 #14    H22 #12     2.416    0.095    0.260   -0.165    0.000  2.970  0.022 
 H41 #15    S2 #2       4.323   -0.033    0.010   -0.044    0.000  3.841  0.047 
 H41 #15    O1 #3       2.951   -0.009    0.135   -0.144    0.000  3.280  0.036 
 H41 #15    C1 #5       3.670   -0.024    0.037   -0.061    0.000  3.793  0.025 
 H41 #15    C2 #6       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H41 #15    H31 #13     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H41 #15    H32 #14     2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H42 #16    S2 #2       3.666   -0.043    0.086   -0.128    0.000  3.841  0.047 
 H42 #16    O1 #3       2.802    0.048    0.250   -0.202    0.000  3.280  0.036 
 H42 #16    C1 #5       2.886    0.315    0.603   -0.288    0.000  3.793  0.025 
 H42 #16    C2 #6       2.752    0.336    0.655   -0.319    0.000  3.599  0.028 
 H42 #16    C5 #9       3.617   -0.022    0.045   -0.067    0.000  3.793  0.025 
 H42 #16    H21 #11     2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H42 #16    H31 #13     3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H42 #16    H32 #14     2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H51 #17    S1 #1       2.825    0.944    1.634   -0.690    3.255  3.841  0.047 
 H51 #17    S2 #2       3.732   -0.046    0.068   -0.114    2.474  3.841  0.047 
 H51 #17    O1 #3       2.462    0.559    1.023   -0.464   -9.916  3.280  0.036 
 H61 #18    S2 #2       2.780    1.146    1.910   -0.764    0.000  3.841  0.047 
 H61 #18    C1 #5       2.774    0.526    0.898   -0.372    0.000  3.793  0.025 
 H61 #18    H51 #17     3.101   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H62 #19    S2 #2       3.992   -0.045    0.029   -0.073    0.000  3.841  0.047 
 H62 #19    C1 #5       3.254    0.028    0.161   -0.133    0.000  3.793  0.025 
 H62 #19    H51 #17     2.502    0.044    0.175   -0.132    0.000  2.970  0.022 
 H63 #20    S2 #2       3.956   -0.046    0.032   -0.078    0.000  3.841  0.047 
 H63 #20    C1 #5       3.244    0.031    0.167   -0.136    0.000  3.793  0.025 
 H63 #20    H51 #17     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAKPEN

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C2 #2         2    C3 #3         2    C31 #4       37
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8        37
 C71 #9       37    C21 #10       1    O1 #11       32    O2 #12       32
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H211 #18      5    H212 #19      5    H213 #20      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    C2 #2       C=C    C3 #3       C=C    C31 #4      CB  
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C71 #9      CB     C21 #10     CR     O1 #11      O2S    O2 #12      O2S 
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H211 #18    HC     H212 #19    HC     H213 #20    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.326    C2 #2     -0.155    C3 #3     -0.178    C31 #4     0.028
 C4 #5     -0.150    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C71 #9    -0.009    C21 #10    0.138    O1 #11    -0.650    O2 #12    -0.650
 H3 #13     0.150    H4 #14     0.150    H5 #15     0.150    H6 #16     0.150
 H7 #17     0.150    H211 #18   0.000    H212 #19   0.000    H213 #20   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C31 #4     0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C71 #9     0.000    C21 #10    0.000    O1 #11     0.000    O2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H211 #18   0.000    H212 #19   0.000    H213 #20   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     37.10128
 
 Bond Stretching          1.49140
 Angle Bending            9.97316
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.39382
 Bond Torsion
     Rotatable Bonds     -1.46869
     Ring Bonds          -5.08704
     Total Torsion       -6.55573
 Nonbonded
     vdW Repulsion       29.52541
     vdW Attraction     -16.41983
     Net vdW             13.10557
 Electrostatic           19.48070
 
     RMS gradient =  6.11E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         18    2     0      1.748    1.728    0.020     0.104     3.789
 S1 #1      C71 #9        18   37     0      1.746    1.770   -0.024     0.138     3.281
 S1 #1      O1 #11        18   32     0      1.448    1.450   -0.002     0.004    10.748
 S1 #1      O2 #12        18   32     0      1.448    1.450   -0.002     0.004    10.748
 C2 #2      C3 #3          2    2     0      1.346    1.333    0.013     0.105     9.505
 C2 #2      C21 #10        2    1     0      1.481    1.482   -0.001     0.000     4.539
 C3 #3      C31 #4         2   37     1      1.460    1.449    0.011     0.041     5.007
 C3 #3      H3 #13         2    5     0      1.081    1.083   -0.002     0.002     5.170
 C31 #4     C4 #5         37   37     0      1.385    1.374    0.011     0.050     5.573
 C31 #4     C71 #9        37   37     0      1.393    1.374    0.019     0.142     5.573
 C4 #5      C5 #6         37   37     0      1.402    1.374    0.028     0.295     5.573
 C4 #5      H4 #14        37    5     0      1.086    1.084    0.002     0.001     5.306
 C5 #6      C6 #7         37   37     0      1.407    1.374    0.033     0.405     5.573
 C5 #6      H5 #15        37    5     0      1.088    1.084    0.004     0.008     5.306
 C6 #7      C7 #8         37   37     0      1.394    1.374    0.020     0.153     5.573
 C6 #7      H6 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #8      C71 #9        37   37     0      1.383    1.374    0.009     0.030     5.573
 C7 #8      H7 #17        37    5     0      1.085    1.084    0.001     0.000     5.306
 C21 #10    H211 #18       1    5     0      1.095    1.093    0.002     0.001     4.766
 C21 #10    H212 #19       1    5     0      1.094    1.093    0.001     0.001     4.766
 C21 #10    H213 #20       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.4914


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C71    2   18   37    0      92.612    100.489     -7.877      1.812      1.263
 C2   S1 #1      O1     2   18   32    0     110.380    108.979      1.401      0.061      1.422
 C2   S1 #1      O2     2   18   32    0     110.380    108.979      1.401      0.061      1.422
 C71  S1 #1      O1    37   18   32    0     108.060    105.280      2.780      0.249      1.497
 C71  S1 #1      O2    37   18   32    0     108.060    105.280      2.780      0.249      1.497
 O1   S1 #1      O2    32   18   32    0     122.997    120.924      2.073      0.146      1.569
 S1   C2 #2      C3    18    2    2    0     111.845    114.561     -2.716      0.172      1.044
 S1   C2 #2      C21   18    2    1    0     119.570    117.918      1.652      0.057      0.961
 C3   C2 #2      C21    2    2    1    0     128.585    122.141      6.444      0.584      0.672
 C2   C3 #3      C31    2    2   37    1     112.750    117.508     -4.758      0.307      0.598
 C2   C3 #3      H3     2    2    5    0     125.179    121.004      4.175      0.199      0.535
 C31  C3 #3      H3    37    2    5    1     122.071    117.423      4.648      0.225      0.491
 C3   C31 #4     C4     2   37   37    1     127.810    119.695      8.115      0.970      0.712
 C3   C31 #4     C71    2   37   37    1     113.077    119.695     -6.618      0.715      0.712
 C4   C31 #4     C71   37   37   37    0     119.113    119.977     -0.864      0.011      0.669
 C31  C4 #5      C5    37   37   37    0     118.630    119.977     -1.347      0.027      0.669
 C31  C4 #5      H4    37   37    5    0     121.276    120.571      0.705      0.006      0.563
 C5   C4 #5      H4    37   37    5    0     120.094    120.571     -0.477      0.003      0.563
 C4   C5 #6      C6    37   37   37    0     121.025    119.977      1.048      0.016      0.669
 C4   C5 #6      H5    37   37    5    0     119.588    120.571     -0.983      0.012      0.563
 C6   C5 #6      H5    37   37    5    0     119.387    120.571     -1.184      0.017      0.563
 C5   C6 #7      C7    37   37   37    0     120.487    119.977      0.510      0.004      0.669
 C5   C6 #7      H6    37   37    5    0     119.648    120.571     -0.923      0.011      0.563
 C7   C6 #7      H6    37   37    5    0     119.865    120.571     -0.706      0.006      0.563
 C6   C7 #8      C71   37   37   37    0     116.968    119.977     -3.009      0.136      0.669
 C6   C7 #8      H7    37   37    5    0     121.632    120.571      1.061      0.014      0.563
 C71  C7 #8      H7    37   37    5    0     121.399    120.571      0.828      0.008      0.563
 S1   C71 #9     C31   18   37   37    0     109.715    113.991     -4.276      0.425      1.029
 S1   C71 #9     C7    18   37   37    0     126.508    113.991     12.517      3.225      1.029
 C31  C71 #9     C7    37   37   37    0     123.777    119.977      3.800      0.206      0.669
 C2   C21 #10    H211   2    1    5    0     111.427    110.292      1.135      0.018      0.632
 C2   C21 #10    H212   2    1    5    0     110.545    110.292      0.253      0.001      0.632
 C2   C21 #10    H213   2    1    5    0     110.543    110.292      0.251      0.001      0.632
 H211 C21 #10    H212   5    1    5    0     107.886    108.836     -0.950      0.010      0.516
 H211 C21 #10    H213   5    1    5    0     107.885    108.836     -0.951      0.010      0.516
 H212 C21 #10    H213   5    1    5    0     108.441    108.836     -0.395      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.9732


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C71    2   18   37    0      92.612     -7.877      0.020     -0.118      0.300
 C71  S1 #1      C2    37   18    2    0      92.612     -7.877     -0.024      0.140      0.300
 C2   S1 #1      O1     2   18   32    0     110.380      1.401      0.020      0.021      0.300
 O1   S1 #1      C2    32   18    2    0     110.380      1.401     -0.002     -0.002      0.300
 C2   S1 #1      O2     2   18   32    0     110.380      1.401      0.020      0.021      0.300
 O2   S1 #1      C2    32   18    2    0     110.380      1.401     -0.002     -0.002      0.300
 C71  S1 #1      O1    37   18   32    0     108.060      2.780     -0.024     -0.049      0.300
 O1   S1 #1      C71   32   18   37    0     108.060      2.780     -0.002     -0.005      0.300
 C71  S1 #1      O2    37   18   32    0     108.060      2.780     -0.024     -0.049      0.300
 O2   S1 #1      C71   32   18   37    0     108.060      2.780     -0.002     -0.005      0.300
 O1   S1 #1      O2    32   18   32    0     122.997      2.073     -0.002     -0.005      0.404
 O2   S1 #1      O1    32   18   32    0     122.997      2.073     -0.002     -0.005      0.404
 S1   C2 #2      C3    18    2    2    0     111.845     -2.716      0.020     -0.068      0.500
 C3   C2 #2      S1     2    2   18    0     111.845     -2.716      0.013     -0.026      0.300
 S1   C2 #2      C21   18    2    1    0     119.570      1.652      0.020      0.041      0.500
 C21  C2 #2      S1     1    2   18    0     119.570      1.652     -0.001     -0.001      0.300
 C3   C2 #2      C21    2    2    1    0     128.585      6.444      0.013      0.042      0.207
 C21  C2 #2      C3     1    2    2    0     128.585      6.444     -0.001     -0.004      0.203
 C2   C3 #3      C31    2    2   37    2     112.750     -4.758      0.013     -0.021      0.143
 C31  C3 #3      C2    37    2    2    2     112.750     -4.758      0.011     -0.022      0.172
 C2   C3 #3      H3     2    2    5    0     125.179      4.175      0.013      0.027      0.207
 H3   C3 #3      C2     5    2    2    0     125.179      4.175     -0.002     -0.004      0.157
 C31  C3 #3      H3    37    2    5    2     122.071      4.648      0.011      0.036      0.288
 H3   C3 #3      C31    5    2   37    2     122.071      4.648     -0.002     -0.004      0.153
 C3   C31 #4     C4     2   37   37    1     127.810      8.115      0.011      0.071      0.321
 C4   C31 #4     C3    37   37    2    1     127.810      8.115      0.011      0.054      0.235
 C3   C31 #4     C71    2   37   37    1     113.077     -6.618      0.011     -0.058      0.321
 C71  C31 #4     C3    37   37    2    1     113.077     -6.618      0.019     -0.075      0.235
 C4   C31 #4     C71   37   37   37    0     119.113     -0.864      0.011      0.010     -0.411
 C71  C31 #4     C4    37   37   37    0     119.113     -0.864      0.019      0.017     -0.411
 C31  C4 #5      C5    37   37   37    0     118.630     -1.347      0.011      0.016     -0.411
 C5   C4 #5      C31   37   37   37    0     118.630     -1.347      0.028      0.039     -0.411
 C31  C4 #5      H4    37   37    5    0     121.276      0.705      0.011      0.005      0.250
 H4   C4 #5      C31    5   37   37    0     121.276      0.705      0.002      0.001      0.279
 C5   C4 #5      H4    37   37    5    0     120.094     -0.477      0.028     -0.008      0.250
 H4   C4 #5      C5     5   37   37    0     120.094     -0.477      0.002     -0.001      0.279
 C4   C5 #6      C6    37   37   37    0     121.025      1.048      0.028     -0.030     -0.411
 C6   C5 #6      C4    37   37   37    0     121.025      1.048      0.033     -0.036     -0.411
 C4   C5 #6      H5    37   37    5    0     119.588     -0.983      0.028     -0.017      0.250
 H5   C5 #6      C4     5   37   37    0     119.588     -0.983      0.004     -0.003      0.279
 C6   C5 #6      H5    37   37    5    0     119.387     -1.184      0.033     -0.024      0.250
 H5   C5 #6      C6     5   37   37    0     119.387     -1.184      0.004     -0.004      0.279
 C5   C6 #7      C7    37   37   37    0     120.487      0.510      0.033     -0.017     -0.411
 C7   C6 #7      C5    37   37   37    0     120.487      0.510      0.020     -0.010     -0.411
 C5   C6 #7      H6    37   37    5    0     119.648     -0.923      0.033     -0.019      0.250
 H6   C6 #7      C5     5   37   37    0     119.648     -0.923      0.004     -0.003      0.279
 C7   C6 #7      H6    37   37    5    0     119.865     -0.706      0.020     -0.009      0.250
 H6   C6 #7      C7     5   37   37    0     119.865     -0.706      0.004     -0.002      0.279
 C6   C7 #8      C71   37   37   37    0     116.968     -3.009      0.020      0.062     -0.411
 C71  C7 #8      C6    37   37   37    0     116.968     -3.009      0.009      0.027     -0.411
 C6   C7 #8      H7    37   37    5    0     121.632      1.061      0.020      0.013      0.250
 H7   C7 #8      C6     5   37   37    0     121.632      1.061      0.001      0.001      0.279
 C71  C7 #8      H7    37   37    5    0     121.399      0.828      0.009      0.005      0.250
 H7   C7 #8      C71    5   37   37    0     121.399      0.828      0.001      0.001      0.279
 S1   C71 #9     C31   18   37   37    0     109.715     -4.276     -0.024      0.127      0.500
 C31  C71 #9     S1    37   37   18    0     109.715     -4.276      0.019     -0.062      0.300
 S1   C71 #9     C7    18   37   37    0     126.508     12.517     -0.024     -0.371      0.500
 C7   C71 #9     S1    37   37   18    0     126.508     12.517      0.009      0.082      0.300
 C31  C71 #9     C7    37   37   37    0     123.777      3.800      0.019     -0.075     -0.411
 C7   C71 #9     C31   37   37   37    0     123.777      3.800      0.009     -0.034     -0.411
 C2   C21 #10    H211   2    1    5    0     111.427      1.135     -0.001     -0.001      0.234
 H211 C21 #10    C2     5    1    2    0     111.427      1.135      0.002      0.000      0.088
 C2   C21 #10    H212   2    1    5    0     110.545      0.253     -0.001      0.000      0.234
 H212 C21 #10    C2     5    1    2    0     110.545      0.253      0.001      0.000      0.088
 C2   C21 #10    H213   2    1    5    0     110.543      0.251     -0.001      0.000      0.234
 H213 C21 #10    C2     5    1    2    0     110.543      0.251      0.001      0.000      0.088
 H211 C21 #10    H212   5    1    5    0     107.886     -0.950      0.002      0.000      0.115
 H212 C21 #10    H211   5    1    5    0     107.886     -0.950      0.001      0.000      0.115
 H211 C21 #10    H213   5    1    5    0     107.885     -0.951      0.002      0.000      0.115
 H213 C21 #10    H211   5    1    5    0     107.885     -0.951      0.001      0.000      0.115
 H212 C21 #10    H213   5    1    5    0     108.441     -0.395      0.001      0.000      0.115
 H213 C21 #10    H212   5    1    5    0     108.441     -0.395      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3938


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   C3   C21 #10       18  2  2  1         0.000       0.000      0.020
 S1   C2   C21  C3 #3         18  2  1  2         0.000       0.000      0.020
 C3   C2   C21  S1 #1          2  2  1 18         0.000       0.000      0.020
 C2   C3   C31  H3 #13         2  2 37  5         0.000       0.000      0.017
 C2   C3   H3   C31 #4         2  2  5 37         0.000       0.000      0.017
 C31  C3   H3   C2 #2         37  2  5  2         0.000       0.000      0.017
 C3   C31  C4   C71 #9         2 37 37 37         0.000       0.000      0.031
 C3   C31  C71  C4 #5          2 37 37 37         0.000       0.000      0.031
 C4   C31  C71  C3 #3         37 37 37  2         0.000       0.000      0.031
 C31  C4   C5   H4 #14        37 37 37  5         0.000       0.000      0.015
 C31  C4   H4   C5 #6         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C31 #4        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #15        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #7         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #5         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #16        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #8         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #6         37 37  5 37         0.000       0.000      0.015
 C6   C7   C71  H7 #17        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C71 #9        37 37  5 37         0.000       0.000      0.015
 C71  C7   H7   C6 #7         37 37  5 37         0.000       0.000      0.015
 S1   C71  C31  C7 #8         18 37 37 37         0.000       0.000      0.035
 S1   C71  C7   C31 #4        18 37 37 37         0.000       0.000      0.035
 C31  C71  C7   S1 #1         37 37 37 18         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      C3 #3      C31      18   2   2  37     0       0.000     0.000   0.000  12.000   0.000
 S1   C2 #2      C3 #3      H3       18   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 S1   C2 #2      C21 #10    H211     18   2   1   5     0    -180.000     0.000   0.000   0.000   0.000
 S1   C2 #2      C21 #10    H212     18   2   1   5     0      60.039     0.000   0.000   0.000   0.000
 S1   C2 #2      C21 #10    H213     18   2   1   5     0     -60.040     0.000   0.000   0.000   0.000
 S1   C71 #9     C31 #4     C3       18  37  37   2     0       0.000     0.000   0.000   7.000   0.000
 S1   C71 #9     C31 #4     C4       18  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 S1   C71 #9     C7 #8      C6       18  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C71 #9     C7 #8      H7       18  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C2   S1 #1      C71 #9     C31       2  18  37  37     0       0.000    -0.300   0.000  -1.200  -0.300
 C2   S1 #1      C71 #9     C7        2  18  37  37     0    -180.000     0.000   0.000  -1.200  -0.300
 C2   C3 #3      C31 #4     C4        2   2  37  37     1     180.000     0.000   0.000   1.542   0.434
 C2   C3 #3      C31 #4     C71       2   2  37  37     1       0.000     0.434   0.000   1.542   0.434
 C3   C2 #2      S1 #1      C71       2   2  18  37     0       0.000     0.000   0.000   0.000   0.000
 C3   C2 #2      S1 #1      O1        2   2  18  32     0     110.366     0.000   0.000   0.000   0.000
 C3   C2 #2      S1 #1      O2        2   2  18  32     0    -110.366     0.000   0.000   0.000   0.000
 C3   C2 #2      C21 #10    H211      2   2   1   5     0       0.001    -0.034   0.501  -0.410  -0.535
 C3   C2 #2      C21 #10    H212      2   2   1   5     0    -119.960    -0.717   0.501  -0.410  -0.535
 C3   C2 #2      C21 #10    H213      2   2   1   5     0     119.960    -0.717   0.501  -0.410  -0.535
 C3   C31 #4     C4 #5      C5        2  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C31 #4     C4 #5      H4        2  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C3   C31 #4     C71 #9     C7        2  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C31  C3 #3      C2 #2      C21      37   2   2   1     0     179.999     0.000   0.000  12.000   0.000
 C31  C4 #5      C5 #6      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C4 #5      C5 #6      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C31  C71 #9     S1 #1      O1       37  37  18  32     0    -112.430    -1.464  -0.173  -0.965  -0.610
 C31  C71 #9     S1 #1      O2       37  37  18  32     0     112.430    -1.464  -0.173  -0.965  -0.610
 C31  C71 #9     C7 #8      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C71 #9     C7 #8      H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C31 #4     C3 #3      H3       37  37   2   5     1       0.000    -0.357   0.000   1.308  -0.357
 C4   C31 #4     C71 #9     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #5      C31 #4     C71      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C71      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C71 #9     S1 #1      O1       37  37  18  32     0      67.570    -0.968  -0.173  -0.965  -0.610
 C7   C71 #9     S1 #1      O2       37  37  18  32     0     -67.570    -0.968  -0.173  -0.965  -0.610
 C71  S1 #1      C2 #2      C21      37  18   2   1     0    -179.999     0.000   0.000   0.000   0.000
 C71  C31 #4     C3 #3      H3       37  37   2   5     1     180.000     0.000   0.000   1.308  -0.357
 C71  C31 #4     C4 #5      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C71  C7 #8      C6 #7      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C21  C2 #2      S1 #1      O1        1   2  18  32     0     -69.634     0.000   0.000   0.000   0.000
 C21  C2 #2      S1 #1      O2        1   2  18  32     0      69.635     0.000   0.000   0.000   0.000
 C21  C2 #2      C3 #3      H3        1   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H4   C4 #5      C5 #6      H5        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C5 #6      C6 #7      H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #7      C7 #8      H7        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -6.5557


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    31.118    13.106    29.525   -16.420    19.481    -1.469

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      S1 #1       3.899   -0.118    0.252   -0.370  -12.544  4.100  0.133 
 C4 #5      C2 #2       3.669    0.030    0.354   -0.324    1.559  4.193  0.068 
 C5 #6      S1 #1       4.468   -0.108    0.044   -0.152  -14.620  4.100  0.133 
 C5 #6      C2 #2       4.713   -0.048    0.015   -0.063    1.623  4.193  0.068 
 C5 #6      C3 #3       3.794   -0.024    0.236   -0.260    1.734  4.193  0.068 
 C6 #7      S1 #1       4.041   -0.133    0.161   -0.293  -12.109  4.100  0.133 
 C6 #7      C2 #2       4.805   -0.044    0.011   -0.055    1.592  4.193  0.068 
 C6 #7      C3 #3       4.239   -0.067    0.059   -0.126    2.072  4.193  0.068 
 C6 #7      C31 #4      2.791    4.016    5.885   -1.869   -0.373  4.193  0.068 
 C7 #8      C2 #2       3.896   -0.048    0.171   -0.219    1.469  4.193  0.068 
 C7 #8      C3 #3       3.700    0.014    0.320   -0.307    1.777  4.193  0.068 
 C7 #8      C4 #5       2.837    3.421    5.107   -1.686    1.941  4.193  0.068 
 C71 #9     C5 #6       2.735    4.865    6.989   -2.124    0.121  4.193  0.068 
 C21 #10    C31 #4      3.781   -0.046    0.170   -0.217    0.255  4.075  0.067 
 C21 #10    C71 #9      3.968   -0.065    0.093   -0.158   -0.077  4.075  0.067 
 O1 #11     C3 #3       3.487    0.014    0.307   -0.292    8.165  3.955  0.064 
 O1 #11     C31 #4      3.478    0.019    0.316   -0.297   -1.303  3.955  0.064 
 O1 #11     C7 #8       3.327    0.135    0.531   -0.396    7.190  3.955  0.064 
 O1 #11     C21 #10     3.344    0.016    0.331   -0.315   -6.592  3.795  0.069 
 O2 #12     C3 #3       3.487    0.014    0.307   -0.292    8.165  3.955  0.064 
 O2 #12     C31 #4      3.478    0.019    0.316   -0.297   -1.303  3.955  0.064 
 O2 #12     C7 #8       3.327    0.135    0.531   -0.396    7.190  3.955  0.064 
 O2 #12     C21 #10     3.344    0.016    0.331   -0.315   -6.592  3.795  0.069 
 H3 #13     S1 #1       3.624   -0.054    0.058   -0.112   13.482  3.643  0.054 
 H3 #13     C4 #5       2.888    0.312    0.599   -0.287   -1.907  3.793  0.025 
 H3 #13     C71 #9      3.389   -0.003    0.100   -0.102   -0.098  3.793  0.025 
 H3 #13     C21 #10     2.905    0.143    0.368   -0.226    1.747  3.599  0.028 
 H4 #14     C3 #3       2.853    0.369    0.679   -0.311   -2.296  3.793  0.025 
 H4 #14     C6 #7       3.426   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H4 #14     C7 #8       3.922   -0.023    0.016   -0.039   -1.881  3.793  0.025 
 H4 #14     C71 #9      3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H4 #14     H3 #13      2.766   -0.016    0.053   -0.069    2.654  2.970  0.022 
 H5 #15     C31 #4      3.384   -0.002    0.102   -0.103    0.309  3.793  0.025 
 H5 #15     C7 #8       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H5 #15     C71 #9      3.823   -0.024    0.022   -0.047   -0.116  3.793  0.025 
 H5 #15     H4 #14      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H6 #16     C31 #4      3.879   -0.024    0.018   -0.042    0.360  3.793  0.025 
 H6 #16     C4 #5       3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H6 #16     C71 #9      3.362    0.002    0.110   -0.108   -0.099  3.793  0.025 
 H6 #16     H5 #15      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H7 #17     S1 #1       3.025    0.155    0.519   -0.363   16.110  3.643  0.054 
 H7 #17     C31 #4      3.429   -0.008    0.087   -0.095    0.305  3.793  0.025 
 H7 #17     C4 #5       3.921   -0.024    0.016   -0.040   -1.881  3.793  0.025 
 H7 #17     C5 #6       3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H7 #17     O1 #11      3.311   -0.034    0.043   -0.077   -9.633  3.368  0.034 
 H7 #17     O2 #12      3.311   -0.034    0.043   -0.077   -9.633  3.368  0.034 
 H7 #17     H6 #16      2.505    0.042    0.173   -0.131    2.193  2.970  0.022 
 H211 #18   S1 #1       3.738   -0.053    0.039   -0.092    0.000  3.643  0.054 
 H211 #18   C3 #3       2.720    0.663    1.085   -0.421    0.000  3.793  0.025 
 H211 #18   H3 #13      2.644   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H212 #19   S1 #1       3.040    0.138    0.489   -0.351    0.000  3.643  0.054 
 H212 #19   C3 #3       3.247    0.030    0.165   -0.135    0.000  3.793  0.025 
 H212 #19   O1 #11      3.091   -0.020    0.101   -0.121    0.000  3.368  0.034 
 H213 #20   S1 #1       3.040    0.138    0.489   -0.351    0.000  3.643  0.054 
 H213 #20   C3 #3       3.247    0.030    0.165   -0.135    0.000  3.793  0.025 
 H213 #20   O2 #12      3.091   -0.020    0.101   -0.121    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAKTAN

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  2 PI electrons
       PI PAIR ON O OR S           2
 SUBRING  2 has  6 PI electrons
       PI PAIR ON O OR S           3
 SUBRING  3 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 SUBRING  3 IS AROMATIC
  EXOCYCLIC MULT BOND           6           9
  EXOCYCLIC MULT BOND           7           8
  EXOCYCLIC MULT BOND           4          11
  EXOCYCLIC MULT BOND           5          10
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    S2 #2        44    S3 #3        44    C1 #4        78
 C2 #5        64    C3 #6        64    C4 #7        78    C5 #8        63
 C6 #9        63    C7 #10       63    C8 #11       63    H5 #12        5
 H6 #13        5    H7 #14        5    H8 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   S2 #2       STHI   S3 #3       STHI   C1 #4       C5  
 C2 #5       C5B    C3 #6       C5B    C4 #7       C5     C5 #8       C5A 
 C6 #9       C5A    C7 #10      C5A    C8 #11      C5A    H5 #12      HC  
 H6 #13      HC     H7 #14      HC     H8 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.138    S2 #2     -0.080    S3 #3     -0.080    C1 #4      0.094
 C2 #5     -0.013    C3 #6     -0.013    C4 #7      0.094    C5 #8     -0.122
 C6 #9     -0.110    C7 #10    -0.110    C8 #11    -0.122    H5 #12     0.150
 H6 #13     0.150    H7 #14     0.150    H8 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     75.15214
 
 Bond Stretching          9.81621
 Angle Bending           90.09427
 Out-of-Plane Bending     0.00000
 Stretch-Bend           -21.54404
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        7.05354
     vdW Attraction      -7.82249
     Net vdW             -0.76895
 Electrostatic           -2.44535
 
     RMS gradient =  3.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         44   78     0      1.881    1.734    0.147     4.363     3.711
 S1 #1      C4 #7         44   78     0      1.881    1.734    0.147     4.363     3.711
 S2 #2      C5 #8         44   63     0      1.726    1.717    0.009     0.020     3.589
 S2 #2      C6 #9         44   63     0      1.728    1.717    0.011     0.029     3.589
 S3 #3      C7 #10        44   63     0      1.728    1.717    0.011     0.029     3.589
 S3 #3      C8 #11        44   63     0      1.726    1.717    0.009     0.020     3.589
 C1 #4      C2 #5         78   64     0      1.435    1.422    0.013     0.062     5.492
 C1 #4      C8 #11        78   63     0      1.359    1.352    0.007     0.027     7.434
 C2 #5      C3 #6         64   64     0      1.451    1.418    0.033     0.308     4.313
 C2 #5      C7 #10        64   63     0      1.355    1.377   -0.022     0.253     7.118
 C3 #6      C4 #7         64   78     0      1.435    1.422    0.013     0.062     5.492
 C3 #6      C6 #9         64   63     0      1.355    1.377   -0.022     0.253     7.118
 C4 #7      C5 #8         78   63     0      1.359    1.352    0.007     0.027     7.434
 C5 #8      H5 #12        63    5     0      1.081    1.080    0.001     0.000     5.531
 C6 #9      H6 #13        63    5     0      1.081    1.080    0.001     0.000     5.531
 C7 #10     H7 #14        63    5     0      1.081    1.080    0.001     0.000     5.531
 C8 #11     H8 #15        63    5     0      1.081    1.080    0.001     0.000     5.531

      TOTAL BOND STRAIN ENERGY =     9.8162


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    78   44   78    0      86.500    119.401    -32.901     26.350      0.903
 C5   S2 #2      C6    63   44   63    0      93.917     88.495      5.422      1.216      1.962
 C7   S3 #3      C8    63   44   63    0      93.917     88.495      5.422      1.216      1.962
 S1   C1 #4      C2    44   78   64    0     113.622    142.589    -28.967     14.662      0.663
 S1   C1 #4      C8    44   78   63    0     133.375    141.902     -8.527      1.143      0.677
 C2   C1 #4      C8    64   78   63    0     113.003    117.779     -4.776      0.487      0.942
 C1   C2 #5      C3    78   64   64    0     113.128    103.479      9.649      2.273      1.194
 C1   C2 #5      C7    78   64   63    0     114.322    105.176      9.146      2.012      1.172
 C3   C2 #5      C7    64   64   63    0     132.550    108.239     24.311      9.316      0.866
 C2   C3 #6      C4    64   64   78    0     113.128    103.479      9.649      2.273      1.194
 C2   C3 #6      C6    64   64   63    0     132.550    108.239     24.311      9.316      0.866
 C4   C3 #6      C6    78   64   63    0     114.322    105.176      9.146      2.012      1.172
 S1   C4 #7      C3    44   78   64    0     113.622    142.589    -28.967     14.662      0.663
 S1   C4 #7      C5    44   78   63    0     133.375    141.902     -8.527      1.143      0.677
 C3   C4 #7      C5    64   78   63    0     113.003    117.779     -4.776      0.487      0.942
 S2   C5 #8      C4    44   63   78    0     109.703    106.254      3.449      0.310      1.217
 S2   C5 #8      H5    44   63    5    0     122.739    126.141     -3.402      0.102      0.393
 C4   C5 #8      H5    78   63    5    0     127.557    130.000     -2.443      0.064      0.482
 S2   C6 #9      C3    44   63   64    0     109.055    108.480      0.575      0.006      0.853
 S2   C6 #9      H6    44   63    5    0     120.908    126.141     -5.233      0.245      0.393
 C3   C6 #9      H6    64   63    5    0     130.037    131.721     -1.684      0.036      0.577
 S3   C7 #10     C2    44   63   64    0     109.055    108.480      0.575      0.006      0.853
 S3   C7 #10     H7    44   63    5    0     120.908    126.141     -5.233      0.245      0.393
 C2   C7 #10     H7    64   63    5    0     130.037    131.721     -1.684      0.036      0.577
 S3   C8 #11     C1    44   63   78    0     109.703    106.254      3.449      0.310      1.217
 S3   C8 #11     H8    44   63    5    0     122.739    126.141     -3.402      0.102      0.393
 C1   C8 #11     H8    78   63    5    0     127.558    130.000     -2.442      0.064      0.482

     TOTAL ANGLE STRAIN ENERGY =    90.0943


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    78   44   78    0      86.500    -32.901      0.147     -3.644      0.300
 C4   S1 #1      C1    78   44   78    0      86.500    -32.901      0.147     -3.644      0.300
 C5   S2 #2      C6    63   44   63    0      93.917      5.422      0.009      0.071      0.591
 C6   S2 #2      C5    63   44   63    0      93.917      5.422      0.011      0.087      0.591
 C7   S3 #3      C8    63   44   63    0      93.917      5.422      0.011      0.087      0.591
 C8   S3 #3      C7    63   44   63    0      93.917      5.422      0.009      0.071      0.591
 S1   C1 #4      C2    44   78   64    0     113.622    -28.967      0.147     -5.347      0.500
 C2   C1 #4      S1    64   78   44    0     113.622    -28.967      0.013     -0.276      0.300
 S1   C1 #4      C8    44   78   63    0     133.375     -8.527      0.147     -1.574      0.500
 C8   C1 #4      S1    63   78   44    0     133.375     -8.527      0.007     -0.046      0.300
 C2   C1 #4      C8    64   78   63    0     113.003     -4.776      0.013     -0.046      0.300
 C8   C1 #4      C2    63   78   64    0     113.003     -4.776      0.007     -0.026      0.300
 C1   C2 #5      C3    78   64   64    0     113.128      9.649      0.013      0.092      0.300
 C3   C2 #5      C1    64   64   78    0     113.128      9.649      0.033      0.237      0.300
 C1   C2 #5      C7    78   64   63    0     114.322      9.146      0.013      0.087      0.300
 C7   C2 #5      C1    63   64   78    0     114.322      9.146     -0.022     -0.150      0.300
 C3   C2 #5      C7    64   64   63    0     132.550     24.311      0.033      0.060      0.030
 C7   C2 #5      C3    63   64   64    0     132.550     24.311     -0.022     -0.273      0.206
 C2   C3 #6      C4    64   64   78    0     113.128      9.649      0.033      0.237      0.300
 C4   C3 #6      C2    78   64   64    0     113.128      9.649      0.013      0.092      0.300
 C2   C3 #6      C6    64   64   63    0     132.550     24.311      0.033      0.060      0.030
 C6   C3 #6      C2    63   64   64    0     132.550     24.311     -0.022     -0.273      0.206
 C4   C3 #6      C6    78   64   63    0     114.322      9.146      0.013      0.087      0.300
 C6   C3 #6      C4    63   64   78    0     114.322      9.146     -0.022     -0.150      0.300
 S1   C4 #7      C3    44   78   64    0     113.622    -28.967      0.147     -5.347      0.500
 C3   C4 #7      S1    64   78   44    0     113.622    -28.967      0.013     -0.277      0.300
 S1   C4 #7      C5    44   78   63    0     133.375     -8.527      0.147     -1.574      0.500
 C5   C4 #7      S1    63   78   44    0     133.375     -8.527      0.007     -0.046      0.300
 C3   C4 #7      C5    64   78   63    0     113.003     -4.776      0.013     -0.046      0.300
 C5   C4 #7      C3    63   78   64    0     113.003     -4.776      0.007     -0.026      0.300
 S2   C5 #8      C4    44   63   78    0     109.703      3.449      0.009      0.038      0.500
 C4   C5 #8      S2    78   63   44    0     109.703      3.449      0.007      0.019      0.300
 S2   C5 #8      H5    44   63    5    0     122.739     -3.402      0.009     -0.033      0.446
 H5   C5 #8      S2     5   63   44    0     122.739     -3.402      0.001      0.000     -0.015
 C4   C5 #8      H5    78   63    5    0     127.557     -2.443      0.007     -0.013      0.300
 H5   C5 #8      C4     5   63   78    0     127.557     -2.443      0.001     -0.001      0.100
 S2   C6 #9      C3    44   63   64    0     109.055      0.575      0.011      0.009      0.581
 C3   C6 #9      S2    64   63   44    0     109.055      0.575     -0.022     -0.013      0.426
 S2   C6 #9      H6    44   63    5    0     120.908     -5.233      0.011     -0.063      0.446
 H6   C6 #9      S2     5   63   44    0     120.908     -5.233      0.001      0.000     -0.015
 C3   C6 #9      H6    64   63    5    0     130.037     -1.684     -0.022      0.034      0.370
 H6   C6 #9      C3     5   63   64    0     130.037     -1.684      0.001      0.000      0.055
 S3   C7 #10     C2    44   63   64    0     109.055      0.575      0.011      0.009      0.581
 C2   C7 #10     S3    64   63   44    0     109.055      0.575     -0.022     -0.013      0.426
 S3   C7 #10     H7    44   63    5    0     120.908     -5.233      0.011     -0.063      0.446
 H7   C7 #10     S3     5   63   44    0     120.908     -5.233      0.001      0.000     -0.015
 C2   C7 #10     H7    64   63    5    0     130.037     -1.684     -0.022      0.034      0.370
 H7   C7 #10     C2     5   63   64    0     130.037     -1.684      0.001      0.000      0.055
 S3   C8 #11     C1    44   63   78    0     109.703      3.449      0.009      0.038      0.500
 C1   C8 #11     S3    78   63   44    0     109.703      3.449      0.007      0.019      0.300
 S3   C8 #11     H8    44   63    5    0     122.739     -3.402      0.009     -0.033      0.446
 H8   C8 #11     S3     5   63   44    0     122.739     -3.402      0.001      0.000     -0.015
 C1   C8 #11     H8    78   63    5    0     127.558     -2.442      0.007     -0.013      0.300
 H8   C8 #11     C1     5   63   78    0     127.558     -2.442      0.001     -0.001      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =   -21.5440


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C8 #11        44 78 64 63         0.000       0.000      0.045
 S1   C1   C8   C2 #5         44 78 63 64         0.000       0.000      0.045
 C2   C1   C8   S1 #1         64 78 63 44         0.000       0.000      0.045
 C1   C2   C3   C7 #10        78 64 64 63         0.000       0.000      0.040
 C1   C2   C7   C3 #6         78 64 63 64         0.000       0.000      0.040
 C3   C2   C7   C1 #4         64 64 63 78         0.000       0.000      0.040
 C2   C3   C4   C6 #9         64 64 78 63         0.000       0.000      0.040
 C2   C3   C6   C4 #7         64 64 63 78         0.000       0.000      0.040
 C4   C3   C6   C2 #5         78 64 63 64         0.000       0.000      0.040
 S1   C4   C3   C5 #8         44 78 64 63         0.000       0.000      0.045
 S1   C4   C5   C3 #6         44 78 63 64         0.000       0.000      0.045
 C3   C4   C5   S1 #1         64 78 63 44         0.000       0.000      0.045
 S2   C5   C4   H5 #12        44 63 78  5         0.000       0.000      0.050
 S2   C5   H5   C4 #7         44 63  5 78         0.000       0.000      0.050
 C4   C5   H5   S2 #2         78 63  5 44         0.000       0.000      0.050
 S2   C6   C3   H6 #13        44 63 64  5         0.000       0.000      0.014
 S2   C6   H6   C3 #6         44 63  5 64         0.000       0.000      0.014
 C3   C6   H6   S2 #2         64 63  5 44         0.000       0.000      0.014
 S3   C7   C2   H7 #14        44 63 64  5         0.000       0.000      0.014
 S3   C7   H7   C2 #5         44 63  5 64         0.000       0.000      0.014
 C2   C7   H7   S3 #3         64 63  5 44         0.000       0.000      0.014
 S3   C8   C1   H8 #15        44 63 78  5         0.000       0.000      0.050
 S3   C8   H8   C1 #4         44 63  5 78         0.000       0.000      0.050
 C1   C8   H8   S3 #3         78 63  5 44         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      C2 #5      C3       44  78  64  64     0       0.000     0.000   0.000   6.000   0.000
 S1   C1 #4      C2 #5      C7       44  78  64  63     0     180.000     0.000   0.000   6.000   0.000
 S1   C1 #4      C8 #11     S3       44  78  63  44     0    -180.000     0.000   0.000   6.000   0.000
 S1   C1 #4      C8 #11     H8       44  78  63   5     0       0.000     0.000   0.000   6.000   0.000
 S1   C4 #7      C3 #6      C2       44  78  64  64     0       0.000     0.000   0.000   6.000   0.000
 S1   C4 #7      C3 #6      C6       44  78  64  63     0    -180.000     0.000   0.000   6.000   0.000
 S1   C4 #7      C5 #8      S2       44  78  63  44     0    -180.000     0.000   0.000   6.000   0.000
 S1   C4 #7      C5 #8      H5       44  78  63   5     0       0.000     0.000   0.000   6.000   0.000
 S2   C5 #8      C4 #7      C3       44  63  78  64     0       0.000     0.000   0.000   6.000   0.000
 S2   C6 #9      C3 #6      C2       44  63  64  64     0     180.000     0.000   0.000   7.000   0.000
 S2   C6 #9      C3 #6      C4       44  63  64  78     0       0.000     0.000   0.000   7.000   0.000
 S3   C7 #10     C2 #5      C1       44  63  64  78     0       0.000     0.000   0.000   7.000   0.000
 S3   C7 #10     C2 #5      C3       44  63  64  64     0     180.000     0.000   0.000   7.000   0.000
 S3   C8 #11     C1 #4      C2       44  63  78  64     0       0.000     0.000   0.000   6.000   0.000
 C1   S1 #1      C4 #7      C3       78  44  78  64     0       0.000     0.000   0.000   2.846   0.000
 C1   S1 #1      C4 #7      C5       78  44  78  63     0     180.000     0.000   0.000   2.846   0.000
 C1   C2 #5      C3 #6      C4       78  64  64  78     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      C6       78  64  64  63     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #5      C7 #10     H7       78  64  63   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C8 #11     S3 #3      C7       78  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #4      S1 #1      C4       64  78  44  78     0       0.000     0.000   0.000   2.846   0.000
 C2   C1 #4      C8 #11     H8       64  78  63   5     0     180.000     0.000   0.000   6.000   0.000
 C2   C3 #6      C4 #7      C5       64  64  78  63     0     180.000     0.000   0.000   6.000   0.000
 C2   C3 #6      C6 #9      H6       64  64  63   5     0       0.000     0.000   0.000   7.000   0.000
 C2   C7 #10     S3 #3      C8       64  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C8       64  64  78  63     0    -180.000     0.000   0.000   6.000   0.000
 C3   C2 #5      C7 #10     H7       64  64  63   5     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       64  78  63   5     0     180.000     0.000   0.000   6.000   0.000
 C3   C6 #9      S2 #2      C5       64  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C4   S1 #1      C1 #4      C8       78  44  78  63     0     180.000     0.000   0.000   2.846   0.000
 C4   C3 #6      C2 #5      C7       78  64  64  63     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #6      C6 #9      H6       78  64  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #8      S2 #2      C6       78  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C5   S2 #2      C6 #9      H6       63  44  63   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      C6       63  78  64  63     0       0.000     0.000   0.000   6.000   0.000
 C6   S2 #2      C5 #8      H5       63  44  63   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C3 #6      C2 #5      C7       63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C7   S3 #3      C8 #11     H8       63  44  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C2 #5      C1 #4      C8       63  64  78  63     0       0.000     0.000   0.000   6.000   0.000
 C8   S3 #3      C7 #10     H7       63  44  63   5     0    -180.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.214    -0.769     7.054    -7.822    -2.445     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       4.405   -0.267    0.242   -0.509    0.617  4.369  0.268 
 S3 #3      S1 #1       4.405   -0.267    0.242   -0.509    0.617  4.369  0.268 
 C1 #4      S2 #2       4.800   -0.097    0.031   -0.127   -0.515  4.286  0.134 
 C2 #5      S2 #2       3.964   -0.088    0.357   -0.445    0.065  4.286  0.134 
 C3 #6      S3 #3       3.964   -0.088    0.357   -0.445    0.065  4.286  0.134 
 C4 #7      S3 #3       4.800   -0.097    0.031   -0.127   -0.515  4.286  0.134 
 C5 #8      C1 #4       3.937   -0.054    0.150   -0.205   -0.716  4.193  0.068 
 C5 #8      C2 #5       3.621    0.060    0.413   -0.352    0.108  4.193  0.068 
 C6 #9      S1 #1       4.037   -0.111    0.285   -0.395    0.925  4.286  0.134 
 C6 #9      S3 #3       4.917   -0.086    0.022   -0.108    0.588  4.286  0.134 
 C6 #9      C1 #4       3.736   -0.003    0.284   -0.288   -0.680  4.193  0.068 
 C7 #10     S1 #1       4.037   -0.111    0.285   -0.395    0.925  4.286  0.134 
 C7 #10     S2 #2       4.917   -0.086    0.022   -0.108    0.588  4.286  0.134 
 C7 #10     C4 #7       3.736   -0.003    0.284   -0.287   -0.680  4.193  0.068 
 C7 #10     C6 #9       3.284    0.572    1.234   -0.662    0.904  4.193  0.068 
 C8 #11     C3 #6       3.621    0.060    0.413   -0.352    0.108  4.193  0.068 
 C8 #11     C4 #7       3.937   -0.054    0.150   -0.205   -0.716  4.193  0.068 
 H5 #12     S1 #1       3.349    0.064    0.315   -0.252   -1.517  3.929  0.044 
 H5 #12     C3 #6       3.375    0.000    0.105   -0.105   -0.142  3.793  0.025 
 H5 #12     C6 #9       3.582   -0.021    0.051   -0.071   -1.131  3.793  0.025 
 H6 #13     C2 #5       3.041    0.141    0.347   -0.206   -0.157  3.793  0.025 
 H6 #13     C4 #7       3.396   -0.004    0.097   -0.101    1.019  3.793  0.025 
 H6 #13     C5 #8       3.575   -0.020    0.052   -0.072   -1.257  3.793  0.025 
 H6 #13     C7 #10      3.322    0.010    0.127   -0.117   -1.625  3.793  0.025 
 H7 #14     C1 #4       3.396   -0.004    0.097   -0.101    1.019  3.793  0.025 
 H7 #14     C3 #6       3.041    0.141    0.347   -0.206   -0.157  3.793  0.025 
 H7 #14     C6 #9       3.322    0.010    0.127   -0.117   -1.625  3.793  0.025 
 H7 #14     C8 #11      3.575   -0.020    0.052   -0.072   -1.257  3.793  0.025 
 H7 #14     H6 #13      3.005   -0.021    0.019   -0.040    2.446  2.970  0.022 
 H8 #15     S1 #1       3.349    0.064    0.315   -0.252   -1.517  3.929  0.044 
 H8 #15     C2 #5       3.375    0.000    0.105   -0.105   -0.142  3.793  0.025 
 H8 #15     C7 #10      3.582   -0.021    0.051   -0.071   -1.131  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GANHUY

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    O4 #3         6    C1 #4         3
 C2 #5         3    C3 #6        30    C4 #7        30    H3 #8         5
 H40 #9       29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       O=CR   O4 #3       OC=C   C1 #4       C=OR
 C2 #5       C=OR   C3 #6       CE4R   C4 #7       CE4R   H3 #8       HC  
 H40 #9      HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    O4 #3     -0.527    C1 #4      0.641
 C2 #5      0.641    C3 #6     -0.221    C4 #7      0.006    H3 #8      0.150
 H40 #9     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O4 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    H3 #8      0.000
 H40 #9     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     60.73197
 
 Bond Stretching          1.02457
 Angle Bending           14.66131
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.79447
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.06700
     Total Torsion       -0.06700
 Nonbonded
     vdW Repulsion        2.87488
     vdW Attraction      -2.50622
     Net vdW              0.36865
 Electrostatic           46.53890
 
     RMS gradient =  2.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4          7    3     0      1.204    1.222   -0.018     0.318    12.950
 O2 #2      C2 #5          7    3     0      1.203    1.222   -0.019     0.334    12.950
 O4 #3      C4 #7          6   30     0      1.280    1.271    0.009     0.055     9.359
 O4 #3      H40 #9         6   29     0      0.978    0.973    0.005     0.013     7.839
 C1 #4      C2 #5          3    3     1      1.490    1.489    0.001     0.001     4.418
 C1 #4      C4 #7          3   30     1      1.483    1.471    0.012     0.049     4.481
 C2 #5      C3 #6          3   30     1      1.461    1.471   -0.010     0.035     4.481
 C3 #6      C4 #7         30   30     0      1.361    1.343    0.018     0.220     9.579
 C3 #6      H3 #8         30    5     0      1.087    1.086    0.001     0.000     5.176

      TOTAL BOND STRAIN ENERGY =     1.0246


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   O4 #3      H40   30    6   29    0     109.135    108.000      1.135      0.028      0.986
 O1   C1 #4      C2     7    3    3    1     134.452    117.024     17.428      5.375      0.919
 O1   C1 #4      C4     7    3   30    1     138.028    129.010      9.018      1.624      0.972
 C2   C1 #4      C4     3    3   30    8      87.520     87.789     -0.269      0.002      1.353
 O2   C2 #5      C1     7    3    3    1     133.388    117.024     16.364      4.779      0.919
 O2   C2 #5      C3     7    3   30    1     139.170    129.010     10.160      2.044      0.972
 C1   C2 #5      C3     3    3   30    8      87.442     87.789     -0.347      0.004      1.353
 C2   C3 #6      C4     3   30   30    7      93.521     93.102      0.419      0.005      1.260
 C2   C3 #6      H3     3   30    5    1     134.713    135.975     -1.262      0.014      0.410
 C4   C3 #6      H3    30   30    5    0     131.766    132.652     -0.886      0.006      0.364
 O4   C4 #7      C1     6   30    3    1     134.716    137.596     -2.880      0.157      0.845
 O4   C4 #7      C3     6   30   30    0     133.767    139.045     -5.278      0.555      0.876
 C1   C4 #7      C3     3   30   30    7      91.517     93.102     -1.584      0.070      1.260

     TOTAL ANGLE STRAIN ENERGY =    14.6613


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   O4 #3      H40   30    6   29    0     109.135      1.135      0.009      0.008      0.300
 H40  O4 #3      C4    29    6   30    0     109.135      1.135      0.005      0.001      0.100
 O1   C1 #4      C2     7    3    3    1     134.452     17.428     -0.018     -0.687      0.866
 C2   C1 #4      O1     3    3    7    1     134.452     17.428      0.001     -0.006     -0.093
 O1   C1 #4      C4     7    3   30    2     138.028      9.018     -0.018     -0.123      0.300
 C4   C1 #4      O1    30    3    7    2     138.028      9.018      0.012      0.084      0.300
 C2   C1 #4      C4     3    3   30   11      87.520     -0.269      0.001      0.000      0.300
 C4   C1 #4      C2    30    3    3   11      87.520     -0.269      0.012     -0.003      0.300
 O2   C2 #5      C1     7    3    3    1     133.388     16.364     -0.019     -0.662      0.866
 C1   C2 #5      O2     3    3    7    1     133.388     16.364      0.001     -0.005     -0.093
 O2   C2 #5      C3     7    3   30    2     139.170     10.160     -0.019     -0.142      0.300
 C3   C2 #5      O2    30    3    7    2     139.170     10.160     -0.010     -0.079      0.300
 C1   C2 #5      C3     3    3   30   11      87.442     -0.347      0.001      0.000      0.300
 C3   C2 #5      C1    30    3    3   11      87.442     -0.347     -0.010      0.003      0.300
 C2   C3 #6      C4     3   30   30    9      93.521      0.419     -0.010     -0.003      0.300
 C4   C3 #6      C2    30   30    3    9      93.521      0.419      0.018      0.006      0.300
 C2   C3 #6      H3     3   30    5    1     134.713     -1.262     -0.010      0.010      0.300
 H3   C3 #6      C2     5   30    3    1     134.713     -1.262      0.001      0.000      0.100
 C4   C3 #6      H3    30   30    5    0     131.766     -0.886      0.018     -0.002      0.054
 H3   C3 #6      C4     5   30   30    0     131.766     -0.886      0.001      0.000      0.267
 O4   C4 #7      C1     6   30    3    1     134.716     -2.880      0.009     -0.020      0.300
 C1   C4 #7      O4     3   30    6    1     134.716     -2.880      0.012     -0.027      0.300
 O4   C4 #7      C3     6   30   30    0     133.767     -5.278      0.009     -0.036      0.300
 C3   C4 #7      O4    30   30    6    0     133.767     -5.278      0.018     -0.072      0.300
 C1   C4 #7      C3     3   30   30    9      91.517     -1.584      0.012     -0.015      0.300
 C3   C4 #7      C1    30   30    3    9      91.517     -1.584      0.018     -0.022      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7945


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C4 #7          7  3  3 30         0.000       0.000      0.130
 O1   C1   C4   C2 #5          7  3 30  3         0.000       0.000      0.130
 C2   C1   C4   O1 #1          3  3 30  7         0.000       0.000      0.130
 O2   C2   C1   C3 #6          7  3  3 30         0.000       0.000      0.130
 O2   C2   C3   C1 #4          7  3 30  3         0.000       0.000      0.130
 C1   C2   C3   O2 #2          3  3 30  7         0.000       0.000      0.130
 C2   C3   C4   H3 #8          3 30 30  5         0.000       0.000      0.010
 C2   C3   H3   C4 #7          3 30  5 30         0.000       0.000      0.010
 C4   C3   H3   C2 #5         30 30  5  3         0.000       0.000      0.010
 O4   C4   C1   C3 #6          6 30  3 30         0.000       0.000      0.010
 O4   C4   C3   C1 #4          6 30 30  3         0.000       0.000      0.010
 C1   C4   C3   O4 #3          3 30 30  6         0.000       0.000      0.010

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      C2 #5      O2        7   3   3   7     1       0.000    -0.067  -0.260   1.084   0.193
 O1   C1 #4      C2 #5      C3        7   3   3  30     1     180.000     0.000   0.000   0.600   0.000
 O1   C1 #4      C4 #7      O4        7   3  30   6     1       0.000     0.000   0.000   1.800   0.000
 O1   C1 #4      C4 #7      C3        7   3  30  30     1    -180.000     0.000   0.000   1.800   0.000
 O2   C2 #5      C1 #4      C4        7   3   3  30     1    -180.000     0.000   0.000   0.600   0.000
 O2   C2 #5      C3 #6      C4        7   3  30  30     1     180.000     0.000   0.000   1.800   0.000
 O2   C2 #5      C3 #6      H3        7   3  30   5     1      -0.001     0.000   0.000   1.800   0.000
 O4   C4 #7      C1 #4      C2        6  30   3   3     1    -180.000     0.000   0.000   1.800   0.000
 O4   C4 #7      C3 #6      C2        6  30  30   3     0     180.000     0.000   0.000  12.000   0.000
 O4   C4 #7      C3 #6      H3        6  30  30   5     0       0.001     0.000   0.000  12.000   0.000
 C1   C2 #5      C3 #6      C4        3   3  30  30     4       0.000     0.000   0.000   1.800   0.000
 C1   C2 #5      C3 #6      H3        3   3  30   5     1     180.000     0.000   0.000   1.800   0.000
 C1   C4 #7      O4 #3      H40       3  30   6  29     2       0.000     0.000   0.000   3.600   0.000
 C1   C4 #7      C3 #6      C2        3  30  30   3     4       0.000     0.000   0.000   1.800   0.000
 C1   C4 #7      C3 #6      H3        3  30  30   5     0    -180.000     0.000   0.000  12.000   0.000
 C2   C1 #4      C4 #7      C3        3   3  30  30     4       0.000     0.000   0.000   1.800   0.000
 C3   C2 #5      C1 #4      C4       30   3   3  30     4       0.000     0.000   0.000   1.800   0.000
 C3   C4 #7      O4 #3      H40      30  30   6  29     0     180.000     0.000   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.0670


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    46.908     0.369     2.875    -2.506    46.539     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.160   -0.027    0.266   -0.293   25.206  3.493  0.076 
 O4 #3      O1 #1       3.281   -0.055    0.189   -0.244   22.461  3.526  0.076 
 C2 #5      O4 #3       3.337    0.022    0.335   -0.313  -24.841  3.799  0.067 
 C3 #6      O1 #1       3.244    0.184    0.598   -0.414    9.526  3.916  0.061 
 C4 #7      O2 #2       3.260    0.164    0.565   -0.401   -0.257  3.916  0.061 
 H3 #8      O2 #2       3.136   -0.033    0.064   -0.097   -6.684  3.280  0.036 
 H3 #8      O4 #3       2.973   -0.004    0.142   -0.146   -6.513  3.325  0.035 
 H3 #8      C1 #4       3.126    0.028    0.174   -0.146    7.539  3.633  0.027 
 H40 #9     C1 #4       2.648    0.184    0.457   -0.273   26.632  3.299  0.033 
 H40 #9     C3 #6       3.178   -0.024    0.074   -0.098   -7.673  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAPMEP

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    S1 #2        18    O1 #3        32    O2 #4        32
 C2 #5         2    C3 #6         2    C31 #7       37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C71 #12      37
 H3 #13        5    H7 #14        5    H6 #15        5    H5 #16        5
 H4 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     S1 #2       SO2    O1 #3       O2S    O2 #4       O2S 
 C2 #5       C=C    C3 #6       C=C    C31 #7      CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C71 #12     CB  
 H3 #13      HC     H7 #14      HC     H6 #15      HC     H5 #16      HC  
 H4 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.110    S1 #2      1.326    O1 #3     -0.650    O2 #4     -0.650
 C2 #5      0.093    C3 #6     -0.178    C31 #7     0.028    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.150    C7 #11    -0.150    C71 #12   -0.009
 H3 #13     0.150    H7 #14     0.150    H6 #15     0.150    H5 #16     0.150
 H4 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    S1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C31 #7     0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C71 #12    0.000
 H3 #13     0.000    H7 #14     0.000    H6 #15     0.000    H5 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     58.68366
 
 Bond Stretching          1.42503
 Angle Bending           10.72083
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.43652
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -5.05363
     Total Torsion       -5.05363
 Nonbonded
     vdW Repulsion       27.87424
     vdW Attraction     -15.63738
     Net vdW             12.23686
 Electrostatic           39.79109
 
     RMS gradient =  2.83E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C2 #5         13    2     0      1.836    1.854   -0.018     0.085     3.413
 S1 #2      O1 #3         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #2      O2 #4         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #2      C2 #5         18    2     0      1.743    1.728    0.015     0.057     3.789
 S1 #2      C71 #12       18   37     0      1.751    1.770   -0.019     0.089     3.281
 C2 #5      C3 #6          2    2     0      1.341    1.333    0.008     0.048     9.505
 C3 #6      C31 #7         2   37     1      1.459    1.449    0.010     0.036     5.007
 C3 #6      H3 #13         2    5     0      1.080    1.083   -0.003     0.003     5.170
 C31 #7     C4 #8         37   37     0      1.385    1.374    0.011     0.049     5.573
 C31 #7     C71 #12       37   37     0      1.394    1.374    0.020     0.157     5.573
 C4 #8      C5 #9         37   37     0      1.402    1.374    0.028     0.293     5.573
 C4 #8      H4 #17        37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #9      C6 #10        37   37     0      1.407    1.374    0.033     0.407     5.573
 C5 #9      H5 #16        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #10     C7 #11        37   37     0      1.394    1.374    0.020     0.152     5.573
 C6 #10     H6 #15        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #11     C71 #12       37   37     0      1.383    1.374    0.009     0.030     5.573
 C7 #11     H7 #14        37    5     0      1.085    1.084    0.001     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     1.4250


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #2      O2    32   18   32    0     122.847    120.924      1.923      0.125      1.569
 O1   S1 #2      C2    32   18    2    0     111.359    108.979      2.380      0.174      1.422
 O1   S1 #2      C71   32   18   37    0     107.273    105.280      1.993      0.128      1.497
 O2   S1 #2      C2    32   18    2    0     111.359    108.979      2.380      0.174      1.422
 O2   S1 #2      C71   32   18   37    0     107.272    105.280      1.992      0.128      1.497
 C2   S1 #2      C71    2   18   37    0      92.041    100.489     -8.448      2.093      1.263
 BR1  C2 #5      S1    13    2   18    0     118.981    113.616      5.365      0.688      1.132
 BR1  C2 #5      C3    13    2    2    0     128.231    122.717      5.514      0.556      0.867
 S1   C2 #5      C3    18    2    2    0     112.787    114.561     -1.774      0.073      1.044
 C2   C3 #6      C31    2    2   37    1     112.258    117.508     -5.250      0.375      0.598
 C2   C3 #6      H3     2    2    5    0     125.303    121.004      4.299      0.210      0.535
 C31  C3 #6      H3    37    2    5    1     122.439    117.423      5.016      0.261      0.491
 C3   C31 #7     C4     2   37   37    1     127.799    119.695      8.104      0.967      0.712
 C3   C31 #7     C71    2   37   37    1     113.076    119.695     -6.619      0.715      0.712
 C4   C31 #7     C71   37   37   37    0     119.125    119.977     -0.852      0.011      0.669
 C31  C4 #8      C5    37   37   37    0     118.598    119.977     -1.379      0.028      0.669
 C31  C4 #8      H4    37   37    5    0     121.371    120.571      0.800      0.008      0.563
 C5   C4 #8      H4    37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C4   C5 #9      C6    37   37   37    0     121.053    119.977      1.076      0.017      0.669
 C4   C5 #9      H5    37   37    5    0     119.592    120.571     -0.979      0.012      0.563
 C6   C5 #9      H5    37   37    5    0     119.355    120.571     -1.216      0.018      0.563
 C5   C6 #10     C7    37   37   37    0     120.510    119.977      0.533      0.004      0.669
 C5   C6 #10     H6    37   37    5    0     119.631    120.571     -0.940      0.011      0.563
 C7   C6 #10     H6    37   37    5    0     119.860    120.571     -0.711      0.006      0.563
 C6   C7 #11     C71   37   37   37    0     116.941    119.977     -3.036      0.138      0.669
 C6   C7 #11     H7    37   37    5    0     121.606    120.571      1.035      0.013      0.563
 C71  C7 #11     H7    37   37    5    0     121.453    120.571      0.882      0.010      0.563
 S1   C71 #12    C31   18   37   37    0     109.837    113.991     -4.154      0.400      1.029
 S1   C71 #12    C7    18   37   37    0     126.391    113.991     12.400      3.168      1.029
 C31  C71 #12    C7    37   37   37    0     123.772    119.977      3.795      0.206      0.669

     TOTAL ANGLE STRAIN ENERGY =    10.7208


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #2      O2    32   18   32    0     122.847      1.923     -0.001     -0.002      0.404
 O2   S1 #2      O1    32   18   32    0     122.847      1.923     -0.001     -0.002      0.404
 O1   S1 #2      C2    32   18    2    0     111.359      2.380     -0.001     -0.002      0.300
 C2   S1 #2      O1     2   18   32    0     111.359      2.380      0.015      0.026      0.300
 O1   S1 #2      C71   32   18   37    0     107.273      1.993     -0.001     -0.001      0.300
 C71  S1 #2      O1    37   18   32    0     107.273      1.993     -0.019     -0.029      0.300
 O2   S1 #2      C2    32   18    2    0     111.359      2.380     -0.001     -0.002      0.300
 C2   S1 #2      O2     2   18   32    0     111.359      2.380      0.015      0.026      0.300
 O2   S1 #2      C71   32   18   37    0     107.272      1.992     -0.001     -0.001      0.300
 C71  S1 #2      O2    37   18   32    0     107.272      1.992     -0.019     -0.029      0.300
 C2   S1 #2      C71    2   18   37    0      92.041     -8.448      0.015     -0.094      0.300
 C71  S1 #2      C2    37   18    2    0      92.041     -8.448     -0.019      0.122      0.300
 BR1  C2 #5      S1    13    2   18    0     118.981      5.365     -0.018     -0.123      0.500
 S1   C2 #5      BR1   18    2   13    0     118.981      5.365      0.015      0.099      0.500
 BR1  C2 #5      C3    13    2    2    0     128.231      5.514     -0.018     -0.127      0.500
 C3   C2 #5      BR1    2    2   13    0     128.231      5.514      0.008      0.035      0.300
 S1   C2 #5      C3    18    2    2    0     112.787     -1.774      0.015     -0.033      0.500
 C3   C2 #5      S1     2    2   18    0     112.787     -1.774      0.008     -0.011      0.300
 C2   C3 #6      C31    2    2   37    2     112.258     -5.250      0.008     -0.016      0.143
 C31  C3 #6      C2    37    2    2    2     112.258     -5.250      0.010     -0.023      0.172
 C2   C3 #6      H3     2    2    5    0     125.303      4.299      0.008      0.019      0.207
 H3   C3 #6      C2     5    2    2    0     125.303      4.299     -0.003     -0.005      0.157
 C31  C3 #6      H3    37    2    5    2     122.439      5.016      0.010      0.037      0.288
 H3   C3 #6      C31    5    2   37    2     122.439      5.016     -0.003     -0.005      0.153
 C3   C31 #7     C4     2   37   37    1     127.799      8.104      0.010      0.066      0.321
 C4   C31 #7     C3    37   37    2    1     127.799      8.104      0.011      0.053      0.235
 C3   C31 #7     C71    2   37   37    1     113.076     -6.619      0.010     -0.054      0.321
 C71  C31 #7     C3    37   37    2    1     113.076     -6.619      0.020     -0.079      0.235
 C4   C31 #7     C71   37   37   37    0     119.125     -0.852      0.011      0.010     -0.411
 C71  C31 #7     C4    37   37   37    0     119.125     -0.852      0.020      0.018     -0.411
 C31  C4 #8      C5    37   37   37    0     118.598     -1.379      0.011      0.016     -0.411
 C5   C4 #8      C31   37   37   37    0     118.598     -1.379      0.028      0.040     -0.411
 C31  C4 #8      H4    37   37    5    0     121.371      0.800      0.011      0.006      0.250
 H4   C4 #8      C31    5   37   37    0     121.371      0.800      0.002      0.001      0.279
 C5   C4 #8      H4    37   37    5    0     120.031     -0.540      0.028     -0.009      0.250
 H4   C4 #8      C5     5   37   37    0     120.031     -0.540      0.002     -0.001      0.279
 C4   C5 #9      C6    37   37   37    0     121.053      1.076      0.028     -0.031     -0.411
 C6   C5 #9      C4    37   37   37    0     121.053      1.076      0.033     -0.037     -0.411
 C4   C5 #9      H5    37   37    5    0     119.592     -0.979      0.028     -0.017      0.250
 H5   C5 #9      C4     5   37   37    0     119.592     -0.979      0.005     -0.003      0.279
 C6   C5 #9      H5    37   37    5    0     119.355     -1.216      0.033     -0.025      0.250
 H5   C5 #9      C6     5   37   37    0     119.355     -1.216      0.005     -0.004      0.279
 C5   C6 #10     C7    37   37   37    0     120.510      0.533      0.033     -0.018     -0.411
 C7   C6 #10     C5    37   37   37    0     120.510      0.533      0.020     -0.011     -0.411
 C5   C6 #10     H6    37   37    5    0     119.631     -0.940      0.033     -0.019      0.250
 H6   C6 #10     C5     5   37   37    0     119.631     -0.940      0.004     -0.003      0.279
 C7   C6 #10     H6    37   37    5    0     119.860     -0.711      0.020     -0.009      0.250
 H6   C6 #10     C7     5   37   37    0     119.860     -0.711      0.004     -0.002      0.279
 C6   C7 #11     C71   37   37   37    0     116.941     -3.036      0.020      0.062     -0.411
 C71  C7 #11     C6    37   37   37    0     116.941     -3.036      0.009      0.027     -0.411
 C6   C7 #11     H7    37   37    5    0     121.606      1.035      0.020      0.013      0.250
 H7   C7 #11     C6     5   37   37    0     121.606      1.035      0.001      0.001      0.279
 C71  C7 #11     H7    37   37    5    0     121.453      0.882      0.009      0.005      0.250
 H7   C7 #11     C71    5   37   37    0     121.453      0.882      0.001      0.001      0.279
 S1   C71 #12    C31   18   37   37    0     109.837     -4.154     -0.019      0.100      0.500
 C31  C71 #12    S1    37   37   18    0     109.837     -4.154      0.020     -0.063      0.300
 S1   C71 #12    C7    18   37   37    0     126.391     12.400     -0.019     -0.297      0.500
 C7   C71 #12    S1    37   37   18    0     126.391     12.400      0.009      0.082      0.300
 C31  C71 #12    C7    37   37   37    0     123.772      3.795      0.020     -0.079     -0.411
 C7   C71 #12    C31   37   37   37    0     123.772      3.795      0.009     -0.034     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4365


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 BR1  C2   S1   C3 #6         13  2 18  2         0.000       0.000      0.020
 BR1  C2   C3   S1 #2         13  2  2 18         0.000       0.000      0.020
 S1   C2   C3   BR1 #1        18  2  2 13         0.000       0.000      0.020
 C2   C3   C31  H3 #13         2  2 37  5         0.000       0.000      0.017
 C2   C3   H3   C31 #7         2  2  5 37         0.000       0.000      0.017
 C31  C3   H3   C2 #5         37  2  5  2         0.000       0.000      0.017
 C3   C31  C4   C71 #12        2 37 37 37         0.000       0.000      0.031
 C3   C31  C71  C4 #8          2 37 37 37         0.000       0.000      0.031
 C4   C31  C71  C3 #6         37 37 37  2         0.000       0.000      0.031
 C31  C4   C5   H4 #17        37 37 37  5         0.000       0.000      0.015
 C31  C4   H4   C5 #9         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C31 #7        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #16        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #15        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37         0.000       0.000      0.015
 C6   C7   C71  H7 #14        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C71 #12       37 37  5 37         0.000       0.000      0.015
 C71  C7   H7   C6 #10        37 37  5 37         0.000       0.000      0.015
 S1   C71  C31  C7 #11        18 37 37 37         0.000       0.000      0.035
 S1   C71  C7   C31 #7        18 37 37 37         0.000       0.000      0.035
 C31  C71  C7   S1 #2         37 37 37 18         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C2 #5      S1 #2      O1       13   2  18  32     0      70.552     0.000   0.000   0.000   0.000
 BR1  C2 #5      S1 #2      O2       13   2  18  32     0     -70.552     0.000   0.000   0.000   0.000
 BR1  C2 #5      S1 #2      C71      13   2  18  37     0     180.000     0.000   0.000   0.000   0.000
 BR1  C2 #5      C3 #6      C31      13   2   2  37     0    -180.000     0.000   0.000  12.000   0.000
 BR1  C2 #5      C3 #6      H3       13   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 S1   C2 #5      C3 #6      C31      18   2   2  37     0       0.000     0.000   0.000  12.000   0.000
 S1   C2 #5      C3 #6      H3       18   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 S1   C71 #12    C31 #7     C3       18  37  37   2     0       0.000     0.000   0.000   7.000   0.000
 S1   C71 #12    C31 #7     C4       18  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C71 #12    C7 #11     C6       18  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C71 #12    C7 #11     H7       18  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 O1   S1 #2      C2 #5      C3       32  18   2   2     0    -109.448     0.000   0.000   0.000   0.000
 O1   S1 #2      C71 #12    C31      32  18  37  37     0     113.125    -1.459  -0.173  -0.965  -0.610
 O1   S1 #2      C71 #12    C7       32  18  37  37     0     -66.875    -0.956  -0.173  -0.965  -0.610
 O2   S1 #2      C2 #5      C3       32  18   2   2     0     109.448     0.000   0.000   0.000   0.000
 O2   S1 #2      C71 #12    C31      32  18  37  37     0    -113.125    -1.459  -0.173  -0.965  -0.610
 O2   S1 #2      C71 #12    C7       32  18  37  37     0      66.875    -0.956  -0.173  -0.965  -0.610
 C2   S1 #2      C71 #12    C31       2  18  37  37     0       0.000    -0.300   0.000  -1.200  -0.300
 C2   S1 #2      C71 #12    C7        2  18  37  37     0     180.000     0.000   0.000  -1.200  -0.300
 C2   C3 #6      C31 #7     C4        2   2  37  37     1    -180.000     0.000   0.000   1.542   0.434
 C2   C3 #6      C31 #7     C71       2   2  37  37     1       0.000     0.434   0.000   1.542   0.434
 C3   C2 #5      S1 #2      C71       2   2  18  37     0       0.000     0.000   0.000   0.000   0.000
 C3   C31 #7     C4 #8      C5        2  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C3   C31 #7     C4 #8      H4        2  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C3   C31 #7     C71 #12    C7        2  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C31  C4 #8      C5 #9      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C4 #8      C5 #9      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C31  C71 #12    C7 #11     C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C71 #12    C7 #11     H7       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C4   C31 #7     C3 #6      H3       37  37   2   5     1       0.000    -0.357   0.000   1.308  -0.357
 C4   C31 #7     C71 #12    C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #8      C31 #7     C71      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C71      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H7       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C71  C31 #7     C3 #6      H3       37  37   2   5     1     180.000     0.000   0.000   1.308  -0.357
 C71  C31 #7     C4 #8      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C71  C7 #11     C6 #10     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 H7   C7 #11     C6 #10     H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #10     C5 #9      H5        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H5   C5 #9      C4 #8      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -5.0536


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    52.028    12.237    27.874   -15.637    39.791     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      BR1 #1      3.598    0.003    0.639   -0.636    4.882  4.049  0.147 
 O2 #4      BR1 #1      3.598    0.003    0.639   -0.636    4.882  4.049  0.147 
 C3 #6      O1 #3       3.500    0.008    0.294   -0.286    8.136  3.955  0.064 
 C3 #6      O2 #4       3.500    0.008    0.294   -0.286    8.136  3.955  0.064 
 C31 #7     BR1 #1      4.121   -0.155    0.250   -0.405   -0.187  4.265  0.162 
 C31 #7     O1 #3       3.479    0.018    0.315   -0.297   -1.303  3.955  0.064 
 C31 #7     O2 #4       3.479    0.018    0.315   -0.297   -1.303  3.955  0.064 
 C4 #8      S1 #2       3.905   -0.119    0.247   -0.367  -12.524  4.100  0.133 
 C4 #8      C2 #5       3.659    0.036    0.365   -0.329   -0.937  4.193  0.068 
 C5 #9      S1 #2       4.472   -0.108    0.043   -0.151  -14.605  4.100  0.133 
 C5 #9      C2 #5       4.701   -0.049    0.015   -0.064   -0.975  4.193  0.068 
 C5 #9      C3 #6       3.793   -0.024    0.237   -0.261    1.734  4.193  0.068 
 C6 #10     S1 #2       4.044   -0.133    0.159   -0.292  -12.100  4.100  0.133 
 C6 #10     C2 #5       4.792   -0.045    0.012   -0.056   -0.957  4.193  0.068 
 C6 #10     C3 #6       4.238   -0.067    0.059   -0.126    2.072  4.193  0.068 
 C6 #10     C31 #7      2.791    4.019    5.888   -1.870   -0.374  4.193  0.068 
 C7 #11     O1 #3       3.310    0.154    0.564   -0.410    7.228  3.955  0.064 
 C7 #11     O2 #4       3.310    0.154    0.564   -0.410    7.228  3.955  0.064 
 C7 #11     C2 #5       3.884   -0.046    0.178   -0.224   -0.883  4.193  0.068 
 C7 #11     C3 #6       3.700    0.014    0.320   -0.306    1.777  4.193  0.068 
 C7 #11     C4 #8       2.838    3.409    5.090   -1.682    1.941  4.193  0.068 
 C71 #12    BR1 #1      4.304   -0.161    0.144   -0.305    0.057  4.265  0.162 
 C71 #12    C5 #9       2.735    4.867    6.992   -2.125    0.121  4.193  0.068 
 H3 #13     BR1 #1      3.152    0.272    0.709   -0.437   -1.283  3.900  0.055 
 H3 #13     S1 #2       3.628   -0.054    0.057   -0.111   13.467  3.643  0.054 
 H3 #13     C4 #8       2.893    0.305    0.589   -0.284   -1.904  3.793  0.025 
 H3 #13     C71 #12     3.391   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H7 #14     S1 #2       3.027    0.153    0.515   -0.362   16.101  3.643  0.054 
 H7 #14     O1 #3       3.289   -0.034    0.047   -0.080   -9.696  3.368  0.034 
 H7 #14     O2 #4       3.289   -0.034    0.047   -0.080   -9.696  3.368  0.034 
 H7 #14     C31 #7      3.430   -0.008    0.086   -0.095    0.305  3.793  0.025 
 H7 #14     C4 #8       3.923   -0.023    0.016   -0.039   -1.881  3.793  0.025 
 H7 #14     C5 #9       3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H6 #15     C31 #7      3.879   -0.024    0.018   -0.042    0.360  3.793  0.025 
 H6 #15     C4 #8       3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H6 #15     C71 #12     3.362    0.002    0.110   -0.108   -0.099  3.793  0.025 
 H6 #15     H7 #14      2.504    0.042    0.173   -0.131    2.194  2.970  0.022 
 H5 #16     C31 #7      3.384   -0.002    0.102   -0.103    0.309  3.793  0.025 
 H5 #16     C7 #11      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H5 #16     C71 #12     3.823   -0.024    0.022   -0.047   -0.116  3.793  0.025 
 H5 #16     H6 #15      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H4 #17     C3 #6       2.854    0.367    0.677   -0.310   -2.295  3.793  0.025 
 H4 #17     C6 #10      3.426   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H4 #17     C7 #11      3.924   -0.023    0.016   -0.039   -1.880  3.793  0.025 
 H4 #17     C71 #12     3.393   -0.003    0.098   -0.102   -0.098  3.793  0.025 
 H4 #17     H3 #13      2.773   -0.016    0.051   -0.067    2.646  2.970  0.022 
 H4 #17     H5 #16      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAVKOD

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2        32    N1 #3        65    N2 #4        82
 N3 #5        40    C1 #6        64    C2 #7        64    C3 #8         1
 H1 #9        28    H2 #10       28    H31 #11       5    H32 #12       5
 H33 #13       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       OXN    N1 #3       N5A    N2 #4       N5AX
 N3 #5       NC=N   C1 #6       C5B    C2 #7       C5B    C3 #8       CR  
 H1 #9       HNCN   H2 #10      HNCN   H31 #11     HC     H32 #12     HC  
 H33 #13     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.117    O2 #2     -0.633    N1 #3     -0.410    N2 #4      0.953
 N3 #5     -0.883    C1 #6      0.108    C2 #7      0.001    C3 #8      0.181
 H1 #9      0.400    H2 #10     0.400    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     89.18747
 
 Bond Stretching          0.16176
 Angle Bending            4.74909
 Out-of-Plane Bending    -0.14582
 Stretch-Bend             0.28292
 Bond Torsion
     Rotatable Bonds      0.51991
     Ring Bonds           0.02036
     Total Torsion        0.54026
 Nonbonded
     vdW Repulsion        6.31906
     vdW Attraction      -4.79566
     Net vdW              1.52340
 Electrostatic           82.07586
 
     RMS gradient =  2.11E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #3         59   65     0      1.397    1.388    0.009     0.025     4.756
 O1 #1      N2 #4         59   82     0      1.434    1.431    0.003     0.003     3.855
 O2 #2      N2 #4         32   82     0      1.254    1.252    0.002     0.003     8.594
 N1 #3      C1 #6         65   64     0      1.339    1.335    0.004     0.009     8.258
 N2 #4      C2 #7         82   64     0      1.348    1.346    0.002     0.001     6.794
 N3 #5      C2 #7         40   64     0      1.360    1.351    0.009     0.036     6.644
 N3 #5      H1 #9         40   28     0      1.022    1.018    0.004     0.006     6.576
 N3 #5      H2 #10        40   28     0      1.017    1.018   -0.001     0.001     6.576
 C1 #6      C2 #7         64   64     0      1.408    1.418   -0.010     0.031     4.313
 C1 #6      C3 #8         64    1     0      1.481    1.469    0.012     0.042     4.518
 C3 #8      H31 #11        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #8      H32 #12        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #8      H33 #13        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.1618


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   82    0     107.776    103.624      4.152      0.684      1.864
 O1   N1 #3      C1    59   65   64    0     106.453    103.452      3.001      0.346      1.788
 O1   N2 #4      O2    59   82   32    0     117.423    114.660      2.763      0.273      1.666
 O1   N2 #4      C2    59   82   64    0     107.535    105.660      1.875      0.119      1.563
 O2   N2 #4      C2    32   82   64    0     134.995    131.706      3.289      0.249      1.075
 C2   N3 #5      H1    64   40   28    0     120.017    117.057      2.960      0.124      0.659
 C2   N3 #5      H2    64   40   28    0     122.980    117.057      5.923      0.486      0.659
 H1   N3 #5      H2    28   40   28    0     113.791    109.160      4.631      0.255      0.560
 N1   C1 #6      C2    65   64   64    0     111.239    113.570     -2.331      0.111      0.916
 N1   C1 #6      C3    65   64    1    0     120.218    120.640     -0.422      0.004      0.963
 C2   C1 #6      C3    64   64    1    0     128.543    128.061      0.482      0.004      0.766
 N2   C2 #7      N3    82   64   40    0     123.157    115.934      7.223      1.285      1.183
 N2   C2 #7      C1    82   64   64    0     106.989    108.553     -1.564      0.066      1.210
 N3   C2 #7      C1    40   64   64    0     129.854    123.853      6.001      0.702      0.928
 C1   C3 #8      H31   64    1    5    0     110.340    110.457     -0.117      0.000      0.622
 C1   C3 #8      H32   64    1    5    0     111.717    110.457      1.260      0.021      0.622
 C1   C3 #8      H33   64    1    5    0     110.433    110.457     -0.024      0.000      0.622
 H31  C3 #8      H32    5    1    5    0     107.992    108.836     -0.844      0.008      0.516
 H31  C3 #8      H33    5    1    5    0     108.346    108.836     -0.490      0.003      0.516
 H32  C3 #8      H33    5    1    5    0     107.899    108.836     -0.937      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.7491


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   82    0     107.776      4.152      0.009      0.027      0.300
 N2   O1 #1      N1    82   59   65    0     107.776      4.152      0.003      0.011      0.300
 O1   N1 #3      C1    59   65   64    0     106.453      3.001      0.009      0.077      1.177
 C1   N1 #3      O1    64   65   59    0     106.453      3.001      0.004      0.017      0.594
 O1   N2 #4      O2    59   82   32    0     117.423      2.763      0.003      0.007      0.300
 O2   N2 #4      O1    32   82   59    0     117.423      2.763      0.002      0.005      0.300
 O1   N2 #4      C2    59   82   64    0     107.535      1.875      0.003      0.005      0.300
 C2   N2 #4      O1    64   82   59    0     107.535      1.875      0.002      0.002      0.300
 O2   N2 #4      C2    32   82   64    0     134.995      3.289      0.002      0.006      0.300
 C2   N2 #4      O2    64   82   32    0     134.995      3.289      0.002      0.004      0.300
 C2   N3 #5      H1    64   40   28    0     120.017      2.960      0.009      0.019      0.300
 H1   N3 #5      C2    28   40   64    0     120.017      2.960      0.004      0.003      0.100
 C2   N3 #5      H2    64   40   28    0     122.980      5.923      0.009      0.039      0.300
 H2   N3 #5      C2    28   40   64    0     122.980      5.923     -0.001     -0.002      0.100
 H1   N3 #5      H2    28   40   28    0     113.791      4.631      0.004      0.004      0.094
 H2   N3 #5      H1    28   40   28    0     113.791      4.631     -0.001     -0.002      0.094
 N1   C1 #6      C2    65   64   64    0     111.239     -2.331      0.004     -0.009      0.403
 C2   C1 #6      N1    64   64   65    0     111.239     -2.331     -0.010      0.005      0.079
 N1   C1 #6      C3    65   64    1    0     120.218     -0.422      0.004     -0.001      0.300
 C3   C1 #6      N1     1   64   65    0     120.218     -0.422      0.012     -0.004      0.300
 C2   C1 #6      C3    64   64    1    0     128.543      0.482     -0.010     -0.004      0.300
 C3   C1 #6      C2     1   64   64    0     128.543      0.482      0.012      0.004      0.300
 N2   C2 #7      N3    82   64   40    0     123.157      7.223      0.002      0.009      0.300
 N3   C2 #7      N2    40   64   82    0     123.157      7.223      0.009      0.047      0.300
 N2   C2 #7      C1    82   64   64    0     106.989     -1.564      0.002     -0.002      0.300
 C1   C2 #7      N2    64   64   82    0     106.989     -1.564     -0.010      0.012      0.300
 N3   C2 #7      C1    40   64   64    0     129.854      6.001      0.009      0.039      0.300
 C1   C2 #7      N3    64   64   40    0     129.854      6.001     -0.010     -0.045      0.300
 C1   C3 #8      H31   64    1    5    0     110.340     -0.117      0.012     -0.001      0.300
 H31  C3 #8      C1     5    1   64    0     110.340     -0.117      0.002      0.000      0.100
 C1   C3 #8      H32   64    1    5    0     111.717      1.260      0.012      0.011      0.300
 H32  C3 #8      C1     5    1   64    0     111.717      1.260      0.002      0.001      0.100
 C1   C3 #8      H33   64    1    5    0     110.433     -0.024      0.012      0.000      0.300
 H33  C3 #8      C1     5    1   64    0     110.433     -0.024      0.002      0.000      0.100
 H31  C3 #8      H32    5    1    5    0     107.992     -0.844      0.002      0.000      0.115
 H32  C3 #8      H31    5    1    5    0     107.992     -0.844      0.002      0.000      0.115
 H31  C3 #8      H33    5    1    5    0     108.346     -0.490      0.002      0.000      0.115
 H33  C3 #8      H31    5    1    5    0     108.346     -0.490      0.002      0.000      0.115
 H32  C3 #8      H33    5    1    5    0     107.899     -0.937      0.002     -0.001      0.115
 H33  C3 #8      H32    5    1    5    0     107.899     -0.937      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2829


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N2   O2   C2 #7         59 82 32 64         2.036       0.000      0.000
 O1   N2   C2   O2 #2         59 82 64 32        -1.895       0.000      0.000
 O2   N2   C2   O1 #1         32 82 64 59         2.556       0.000      0.000
 C2   N3   H1   H2 #10        64 40 28 28        17.919      -0.049     -0.007
 C2   N3   H2   H1 #9         64 40 28 28       -18.517      -0.053     -0.007
 H1   N3   H2   C2 #7         28 40 28 64        16.926      -0.044     -0.007
 N1   C1   C2   C3 #8         65 64 64  1         0.100       0.000      0.040
 N1   C1   C3   C2 #7         65 64  1 64        -0.108       0.000      0.040
 C2   C1   C3   N1 #3         64 64  1 65         0.120       0.000      0.040
 N2   C2   N3   C1 #6         82 64 40 64         0.000       0.000      0.040
 N2   C2   C1   N3 #5         82 64 64 40         0.000       0.000      0.040
 N3   C2   C1   N2 #4         40 64 64 82         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1458


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #3      C1 #6      C2       59  65  64  64     0      -0.052     0.000   0.000   7.000   0.000
 O1   N1 #3      C1 #6      C3       59  65  64   1     0    -179.936     0.000   0.000   7.000   0.000
 O1   N2 #4      C2 #7      N3       59  82  64  40     0     179.182     0.001   0.000   6.000   0.000
 O1   N2 #4      C2 #7      C1       59  82  64  64     0      -0.833     0.001   0.000   6.000   0.000
 O2   N2 #4      O1 #1      N1       32  82  59  65     0     178.687     0.002   0.000   3.600   0.000
 O2   N2 #4      C2 #7      N3       32  82  64  40     0       1.863     0.006   0.000   6.000   0.000
 O2   N2 #4      C2 #7      C1       32  82  64  64     0    -178.153     0.006   0.000   6.000   0.000
 N1   O1 #1      N2 #4      C2       65  59  82  64     0       0.823     0.001   0.000   3.600   0.000
 N1   C1 #6      C2 #7      N2       65  64  64  82     0       0.576     0.001   0.000   7.000   0.000
 N1   C1 #6      C2 #7      N3       65  64  64  40     0    -179.441     0.001   0.000   7.000   0.000
 N1   C1 #6      C3 #8      H31      65  64   1   5     0     116.648     0.000   0.000   0.000   0.000
 N1   C1 #6      C3 #8      H32      65  64   1   5     0      -3.501     0.000   0.000   0.000   0.000
 N1   C1 #6      C3 #8      H33      65  64   1   5     0    -123.595     0.000   0.000   0.000   0.000
 N2   O1 #1      N1 #3      C1       82  59  65  64     0      -0.461     0.000   0.000   7.000   0.000
 N2   C2 #7      N3 #5      H1       82  64  40  28     0      -8.659     0.082   0.000   3.600   0.000
 N2   C2 #7      N3 #5      H2       82  64  40  28     0    -167.142     0.178   0.000   3.600   0.000
 N2   C2 #7      C1 #6      C3       82  64  64   1     0    -179.553     0.000   0.000   7.000   0.000
 N3   C2 #7      C1 #6      C3       40  64  64   1     0       0.430     0.000   0.000   7.000   0.000
 C1   C2 #7      N3 #5      H1       64  64  40  28     0     171.360     0.081   0.000   3.600   0.000
 C1   C2 #7      N3 #5      H2       64  64  40  28     0      12.877     0.179   0.000   3.600   0.000
 C2   C1 #6      C3 #8      H31      64  64   1   5     0     -63.214     0.000   0.000   0.000   0.000
 C2   C1 #6      C3 #8      H32      64  64   1   5     0     176.637     0.000   0.000   0.000   0.000
 C2   C1 #6      C3 #8      H33      64  64   1   5     0      56.544     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.5403


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    84.119     1.523     6.319    -4.796    82.076     0.520

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O2 #2       3.452   -0.040    0.215   -0.255   18.444  3.767  0.072 
 N3 #5      O1 #1       3.557   -0.064    0.122   -0.187    7.140  3.717  0.070 
 N3 #5      O2 #2       2.989    0.492    1.140   -0.647   45.808  3.767  0.072 
 N3 #5      N1 #3       3.591   -0.046    0.197   -0.243   24.746  3.890  0.072 
 C1 #6      O2 #2       3.462    0.027    0.333   -0.306   -4.838  3.955  0.064 
 C3 #8      O1 #1       3.606   -0.063    0.108   -0.171   -1.444  3.747  0.067 
 C3 #8      N2 #4       3.662   -0.057    0.150   -0.207   11.574  3.891  0.070 
 C3 #8      N3 #5       3.204    0.271    0.784   -0.513  -12.232  3.914  0.070 
 H1 #9      N2 #4       2.624   -0.017    0.014   -0.031   35.510  2.582  0.017 
 H1 #9      C1 #6       3.396   -0.031    0.032   -0.063    3.116  3.403  0.031 
 H2 #10     C1 #6       2.833    0.085    0.291   -0.206    3.725  3.403  0.031 
 H2 #10     C3 #8       3.044   -0.024    0.083   -0.107    7.770  3.276  0.033 
 H31 #11    N1 #3       3.144    0.006    0.140   -0.134    0.000  3.563  0.030 
 H31 #11    N3 #5       3.284   -0.018    0.083   -0.101    0.000  3.563  0.030 
 H31 #11    C2 #7       2.957    0.221    0.468   -0.247    0.000  3.793  0.025 
 H31 #11    H2 #10      2.894   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H32 #12    N1 #3       2.564    0.770    1.269   -0.498    0.000  3.563  0.030 
 H32 #12    C2 #7       3.481   -0.014    0.072   -0.086    0.000  3.793  0.025 
 H33 #13    N1 #3       3.184   -0.003    0.120   -0.124    0.000  3.563  0.030 
 H33 #13    N3 #5       3.212   -0.009    0.108   -0.117    0.000  3.563  0.030 
 H33 #13    C2 #7       2.920    0.267    0.534   -0.268    0.000  3.793  0.025 
 H33 #13    H2 #10      2.920   -0.020    0.012   -0.031    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAVMEV

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    S2 #2        44    C3 #3        63    N4 #4        66
 C5 #5        64    O6 #6         6    C7 #7         1    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 C13 #13      37    H6 #14       29    H72 #15       5    H9 #16        5
 H11 #17       5    H13 #18       5    H71 #19       5    H73 #20       5
 H10 #21       5    H12 #22       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    S2 #2       STHI   C3 #3       C5A    N4 #4       N5B 
 C5 #5       C5B    O6 #6       OC=C   C7 #7       CR     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     H6 #14      HOCC   H72 #15     HC     H9 #16      HC  
 H11 #17     HC     H13 #18     HC     H71 #19     HC     H73 #20     HC  
 H10 #21     HC     H12 #22     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.013    S2 #2     -0.080    C3 #3      0.198    N4 #4     -0.565
 C5 #5      0.289    O6 #6     -0.512    C7 #7      0.180    C8 #8      0.053
 C9 #9     -0.150    C10 #10   -0.150    C11 #11   -0.150    C12 #12   -0.150
 C13 #13   -0.150    H6 #14     0.450    H72 #15    0.000    H9 #16     0.150
 H11 #17    0.150    H13 #18    0.150    H71 #19    0.000    H73 #20    0.000
 H10 #21    0.150    H12 #22    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    S2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    O6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    H6 #14     0.000    H72 #15    0.000    H9 #16     0.000
 H11 #17    0.000    H13 #18    0.000    H71 #19    0.000    H73 #20    0.000
 H10 #21    0.000    H12 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      4.85701
 
 Bond Stretching          1.90029
 Angle Bending            2.85129
 Out-of-Plane Bending     0.00770
 Stretch-Bend            -0.11514
 Bond Torsion
     Rotatable Bonds      3.26042
     Ring Bonds           0.01949
     Total Torsion        3.27992
 Nonbonded
     vdW Repulsion       35.92959
     vdW Attraction     -18.83806
     Net vdW             17.09153
 Electrostatic          -20.15856
 
     RMS gradient =  2.97E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      S2 #2         63   44     0      1.725    1.717    0.008     0.015     3.589
 C1 #1      C5 #5         63   64     0      1.384    1.377    0.007     0.025     7.118
 C1 #1      C8 #8         63   37     1      1.468    1.436    0.032     0.368     5.178
 S2 #2      C3 #3         44   63     0      1.717    1.717    0.000     0.000     3.589
 C3 #3      N4 #4         63   66     0      1.315    1.313    0.002     0.002     8.326
 C3 #3      C7 #7         63    1     0      1.488    1.471    0.017     0.091     4.481
 N4 #4      C5 #5         66   64     0      1.371    1.369    0.002     0.001     4.456
 C5 #5      O6 #6         64    6     0      1.341    1.345   -0.004     0.009     6.664
 O6 #6      H6 #14         6   29     0      0.972    0.973   -0.001     0.000     7.839
 C7 #7      H72 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      H71 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      H73 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      C9 #9         37   37     0      1.404    1.374    0.030     0.342     5.573
 C8 #8      C13 #13       37   37     0      1.403    1.374    0.029     0.322     5.573
 C9 #9      C10 #10       37   37     0      1.398    1.374    0.024     0.222     5.573
 C9 #9      H9 #16        37    5     0      1.087    1.084    0.003     0.005     5.306
 C10 #10    C11 #11       37   37     0      1.393    1.374    0.019     0.133     5.573
 C10 #10    H10 #21       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #11    C12 #12       37   37     0      1.392    1.374    0.018     0.131     5.573
 C11 #11    H11 #17       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #12    C13 #13       37   37     0      1.398    1.374    0.024     0.215     5.573
 C12 #12    H12 #22       37    5     0      1.087    1.084    0.003     0.003     5.306
 C13 #13    H13 #18       37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     1.9003


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   C1 #1      C5    44   63   64    0     107.893    108.480     -0.587      0.006      0.853
 S2   C1 #1      C8    44   63   37    1     120.953    121.637     -0.684      0.009      0.915
 C5   C1 #1      C8    64   63   37    1     131.134    131.784     -0.650      0.007      0.742
 C1   S2 #2      C3    63   44   63    0      90.063     88.495      1.568      0.105      1.962
 S2   C3 #3      N4    44   63   66    0     115.710    114.516      1.194      0.026      0.854
 S2   C3 #3      C7    44   63    1    0     119.899    122.101     -2.202      0.097      0.902
 N4   C3 #3      C7    66   63    1    0     124.392    127.610     -3.218      0.201      0.865
 C3   N4 #4      C5    63   66   64    0     109.114    103.779      5.335      0.725      1.206
 C1   C5 #5      N4    63   64   66    0     117.216    111.621      5.595      0.685      1.038
 C1   C5 #5      O6    63   64    6    0     122.868    120.985      1.883      0.085      1.112
 N4   C5 #5      O6    66   64    6    0     119.913    123.890     -3.977      0.412      1.156
 C5   O6 #6      H6    64    6   29    0     105.543    108.922     -3.379      0.236      0.923
 C3   C7 #7      H72   63    1    5    0     110.840    110.467      0.373      0.002      0.621
 C3   C7 #7      H71   63    1    5    0     110.433    110.467     -0.034      0.000      0.621
 C3   C7 #7      H73   63    1    5    0     110.842    110.467      0.375      0.002      0.621
 H72  C7 #7      H71    5    1    5    0     107.910    108.836     -0.926      0.010      0.516
 H72  C7 #7      H73    5    1    5    0     108.805    108.836     -0.031      0.000      0.516
 H71  C7 #7      H73    5    1    5    0     107.908    108.836     -0.928      0.010      0.516
 C1   C8 #8      C9    63   37   37    1     121.592    120.190      1.402      0.038      0.894
 C1   C8 #8      C13   63   37   37    1     120.198    120.190      0.008      0.000      0.894
 C9   C8 #8      C13   37   37   37    0     118.209    119.977     -1.768      0.046      0.669
 C8   C9 #9      C10   37   37   37    0     120.869    119.977      0.892      0.012      0.669
 C8   C9 #9      H9    37   37    5    0     120.661    120.571      0.090      0.000      0.563
 C10  C9 #9      H9    37   37    5    0     118.466    120.571     -2.105      0.056      0.563
 C9   C10 #10    C11   37   37   37    0     120.091    119.977      0.114      0.000      0.669
 C9   C10 #10    H10   37   37    5    0     119.894    120.571     -0.677      0.006      0.563
 C11  C10 #10    H10   37   37    5    0     120.015    120.571     -0.556      0.004      0.563
 C10  C11 #11    C12   37   37   37    0     119.824    119.977     -0.153      0.000      0.669
 C10  C11 #11    H11   37   37    5    0     120.104    120.571     -0.467      0.003      0.563
 C12  C11 #11    H11   37   37    5    0     120.072    120.571     -0.499      0.003      0.563
 C11  C12 #12    C13   37   37   37    0     120.054    119.977      0.077      0.000      0.669
 C11  C12 #12    H12   37   37    5    0     120.100    120.571     -0.471      0.003      0.563
 C13  C12 #12    H12   37   37    5    0     119.846    120.571     -0.725      0.007      0.563
 C8   C13 #13    C12   37   37   37    0     120.952    119.977      0.975      0.014      0.669
 C8   C13 #13    H13   37   37    5    0     120.297    120.571     -0.274      0.001      0.563
 C12  C13 #13    H13   37   37    5    0     118.751    120.571     -1.820      0.041      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.8513


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   C1 #1      C5    44   63   64    0     107.893     -0.587      0.008     -0.007      0.581
 C5   C1 #1      S2    64   63   44    0     107.893     -0.587      0.007     -0.004      0.426
 S2   C1 #1      C8    44   63   37    1     120.953     -0.684      0.008     -0.007      0.500
 C8   C1 #1      S2    37   63   44    1     120.953     -0.684      0.032     -0.017      0.300
 C5   C1 #1      C8    64   63   37    1     131.134     -0.650      0.007     -0.003      0.300
 C8   C1 #1      C5    37   63   64    1     131.134     -0.650      0.032     -0.016      0.300
 C1   S2 #2      C3    63   44   63    0      90.063      1.568      0.008      0.018      0.591
 C3   S2 #2      C1    63   44   63    0      90.063      1.568      0.000      0.000      0.591
 S2   C3 #3      N4    44   63   66    0     115.710      1.194      0.000      0.000      0.542
 N4   C3 #3      S2    66   63   44    0     115.710      1.194      0.002      0.002      0.365
 S2   C3 #3      C7    44   63    1    0     119.899     -2.202      0.000      0.001      0.500
 C7   C3 #3      S2     1   63   44    0     119.899     -2.202      0.017     -0.028      0.300
 N4   C3 #3      C7    66   63    1    0     124.392     -3.218      0.002     -0.005      0.300
 C7   C3 #3      N4     1   63   66    0     124.392     -3.218      0.017     -0.042      0.300
 C3   N4 #4      C5    63   66   64    0     109.114      5.335      0.002      0.005      0.213
 C5   N4 #4      C3    64   66   63    0     109.114      5.335      0.002     -0.005     -0.173
 C1   C5 #5      N4    63   64   66    0     117.216      5.595      0.007      0.017      0.171
 N4   C5 #5      C1    66   64   63    0     117.216      5.595      0.002      0.002      0.078
 C1   C5 #5      O6    63   64    6    0     122.868      1.883      0.007      0.010      0.300
 O6   C5 #5      C1     6   64   63    0     122.868      1.883     -0.004     -0.006      0.300
 N4   C5 #5      O6    66   64    6    0     119.913     -3.977      0.002     -0.006      0.300
 O6   C5 #5      N4     6   64   66    0     119.913     -3.977     -0.004      0.013      0.300
 C5   O6 #6      H6    64    6   29    0     105.543     -3.379     -0.004      0.011      0.300
 H6   O6 #6      C5    29    6   64    0     105.543     -3.379     -0.001      0.000      0.100
 C3   C7 #7      H72   63    1    5    0     110.840      0.373      0.017      0.005      0.300
 H72  C7 #7      C3     5    1   63    0     110.840      0.373      0.002      0.000      0.100
 C3   C7 #7      H71   63    1    5    0     110.433     -0.034      0.017      0.000      0.300
 H71  C7 #7      C3     5    1   63    0     110.433     -0.034      0.002      0.000      0.100
 C3   C7 #7      H73   63    1    5    0     110.842      0.375      0.017      0.005      0.300
 H73  C7 #7      C3     5    1   63    0     110.842      0.375      0.002      0.000      0.100
 H72  C7 #7      H71    5    1    5    0     107.910     -0.926      0.002      0.000      0.115
 H71  C7 #7      H72    5    1    5    0     107.910     -0.926      0.002      0.000      0.115
 H72  C7 #7      H73    5    1    5    0     108.805     -0.031      0.002      0.000      0.115
 H73  C7 #7      H72    5    1    5    0     108.805     -0.031      0.002      0.000      0.115
 H71  C7 #7      H73    5    1    5    0     107.908     -0.928      0.002      0.000      0.115
 H73  C7 #7      H71    5    1    5    0     107.908     -0.928      0.002      0.000      0.115
 C1   C8 #8      C9    63   37   37    2     121.592      1.402      0.032      0.034      0.300
 C9   C8 #8      C1    37   37   63    2     121.592      1.402      0.030      0.032      0.300
 C1   C8 #8      C13   63   37   37    2     120.198      0.008      0.032      0.000      0.300
 C13  C8 #8      C1    37   37   63    2     120.198      0.008      0.029      0.000      0.300
 C9   C8 #8      C13   37   37   37    0     118.209     -1.768      0.030      0.055     -0.411
 C13  C8 #8      C9    37   37   37    0     118.209     -1.768      0.029      0.053     -0.411
 C8   C9 #9      C10   37   37   37    0     120.869      0.892      0.030     -0.028     -0.411
 C10  C9 #9      C8    37   37   37    0     120.869      0.892      0.024     -0.022     -0.411
 C8   C9 #9      H9    37   37    5    0     120.661      0.090      0.030      0.002      0.250
 H9   C9 #9      C8     5   37   37    0     120.661      0.090      0.003      0.000      0.279
 C10  C9 #9      H9    37   37    5    0     118.466     -2.105      0.024     -0.032      0.250
 H9   C9 #9      C10    5   37   37    0     118.466     -2.105      0.003     -0.005      0.279
 C9   C10 #10    C11   37   37   37    0     120.091      0.114      0.024     -0.003     -0.411
 C11  C10 #10    C9    37   37   37    0     120.091      0.114      0.019     -0.002     -0.411
 C9   C10 #10    H10   37   37    5    0     119.894     -0.677      0.024     -0.010      0.250
 H10  C10 #10    C9     5   37   37    0     119.894     -0.677      0.003     -0.001      0.279
 C11  C10 #10    H10   37   37    5    0     120.015     -0.556      0.019     -0.006      0.250
 H10  C10 #10    C11    5   37   37    0     120.015     -0.556      0.003     -0.001      0.279
 C10  C11 #11    C12   37   37   37    0     119.824     -0.153      0.019      0.003     -0.411
 C12  C11 #11    C10   37   37   37    0     119.824     -0.153      0.018      0.003     -0.411
 C10  C11 #11    H11   37   37    5    0     120.104     -0.467      0.019     -0.005      0.250
 H11  C11 #11    C10    5   37   37    0     120.104     -0.467      0.003     -0.001      0.279
 C12  C11 #11    H11   37   37    5    0     120.072     -0.499      0.018     -0.006      0.250
 H11  C11 #11    C12    5   37   37    0     120.072     -0.499      0.003     -0.001      0.279
 C11  C12 #12    C13   37   37   37    0     120.054      0.077      0.018     -0.001     -0.411
 C13  C12 #12    C11   37   37   37    0     120.054      0.077      0.024     -0.002     -0.411
 C11  C12 #12    H12   37   37    5    0     120.100     -0.471      0.018     -0.005      0.250
 H12  C12 #12    C11    5   37   37    0     120.100     -0.471      0.003     -0.001      0.279
 C13  C12 #12    H12   37   37    5    0     119.846     -0.725      0.024     -0.011      0.250
 H12  C12 #12    C13    5   37   37    0     119.846     -0.725      0.003     -0.001      0.279
 C8   C13 #13    C12   37   37   37    0     120.952      0.975      0.029     -0.029     -0.411
 C12  C13 #13    C8    37   37   37    0     120.952      0.975      0.024     -0.024     -0.411
 C8   C13 #13    H13   37   37    5    0     120.297     -0.274      0.029     -0.005      0.250
 H13  C13 #13    C8     5   37   37    0     120.297     -0.274      0.004     -0.001      0.279
 C12  C13 #13    H13   37   37    5    0     118.751     -1.820      0.024     -0.027      0.250
 H13  C13 #13    C12    5   37   37    0     118.751     -1.820      0.004     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1151


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C1   C5   C8 #8         44 63 64 37         1.226       0.002      0.050
 S2   C1   C8   C5 #5         44 63 37 64        -1.361       0.002      0.050
 C5   C1   C8   S2 #2         64 63 37 44         1.550       0.003      0.050
 S2   C3   N4   C7 #7         44 63 66  1        -0.068       0.000      0.050
 S2   C3   C7   N4 #4         44 63  1 66         0.071       0.000      0.050
 N4   C3   C7   S2 #2         66 63  1 44        -0.074       0.000      0.050
 C1   C5   N4   O6 #6         63 64 66  6        -0.469       0.000      0.040
 C1   C5   O6   N4 #4         63 64  6 66         0.497       0.000      0.040
 N4   C5   O6   C1 #1         66 64  6 63        -0.481       0.000      0.040
 C1   C8   C9   C13 #13       63 37 37 37         0.322       0.000      0.035
 C1   C8   C13  C9 #9         63 37 37 37        -0.317       0.000      0.035
 C9   C8   C13  C1 #1         37 37 37 63         0.311       0.000      0.035
 C8   C9   C10  H9 #16        37 37 37  5        -0.651       0.000      0.015
 C8   C9   H9   C10 #10       37 37  5 37         0.649       0.000      0.015
 C10  C9   H9   C8 #8         37 37  5 37        -0.636       0.000      0.015
 C9   C10  C11  H10 #21       37 37 37  5        -0.210       0.000      0.015
 C9   C10  H10  C11 #11       37 37  5 37         0.210       0.000      0.015
 C11  C10  H10  C9 #9         37 37  5 37        -0.210       0.000      0.015
 C10  C11  C12  H11 #17       37 37 37  5        -0.205       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37         0.206       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37        -0.206       0.000      0.015
 C11  C12  C13  H12 #22       37 37 37  5        -0.093       0.000      0.015
 C11  C12  H12  C13 #13       37 37  5 37         0.093       0.000      0.015
 C13  C12  H12  C11 #11       37 37  5 37        -0.093       0.000      0.015
 C8   C13  C12  H13 #18       37 37 37  5        -0.148       0.000      0.015
 C8   C13  H13  C12 #12       37 37  5 37         0.147       0.000      0.015
 C12  C13  H13  C8 #8         37 37  5 37        -0.145       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0077


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   S2 #2      C3 #3      N4       63  44  63  66     0       0.257     0.000   0.000   7.000   0.000
 C1   S2 #2      C3 #3      C7       63  44  63   1     0    -179.821     0.000   0.000   7.000   0.000
 C1   C5 #5      N4 #4      C3       63  64  66  63     0      -0.465     0.000   0.000   7.000   0.000
 C1   C5 #5      O6 #6      H6       63  64   6  29     0    -178.477     0.003   0.000   3.600   0.000
 C1   C8 #8      C9 #9      C10      63  37  37  37     0     179.964     0.000   0.000   7.000   0.000
 C1   C8 #8      C9 #9      H9       63  37  37   5     0      -0.792     0.001   0.000   7.000   0.000
 C1   C8 #8      C13 #13    C12      63  37  37  37     0    -179.951     0.000   0.000   7.000   0.000
 C1   C8 #8      C13 #13    H13      63  37  37   5     0      -0.122     0.000   0.000   7.000   0.000
 S2   C1 #1      C5 #5      N4       44  63  64  66     0       0.642     0.001   0.000   7.000   0.000
 S2   C1 #1      C5 #5      O6       44  63  64   6     0    -179.917     0.000   0.000   7.000   0.000
 S2   C1 #1      C8 #8      C9       44  63  37  37     1     -43.354     0.848   0.000   1.800   0.000
 S2   C1 #1      C8 #8      C13      44  63  37  37     1     137.019     0.837   0.000   1.800   0.000
 S2   C3 #3      N4 #4      C5       44  63  66  64     0       0.056     0.000   0.000   7.000   0.000
 S2   C3 #3      C7 #7      H72      44  63   1   5     0     -60.506     0.000   0.000   0.000   0.000
 S2   C3 #3      C7 #7      H71      44  63   1   5     0     179.958     0.000   0.000   0.000   0.000
 S2   C3 #3      C7 #7      H73      44  63   1   5     0      60.423     0.000   0.000   0.000   0.000
 C3   S2 #2      C1 #1      C5       63  44  63  64     0      -0.475     0.000   0.000   7.000   0.000
 C3   S2 #2      C1 #1      C8       63  44  63  37     0    -179.045     0.002   0.000   7.000   0.000
 C3   N4 #4      C5 #5      O6       63  66  64   6     0    -179.923     0.000   0.000   7.000   0.000
 N4   C3 #3      C7 #7      H72      66  63   1   5     0     119.408     0.000   0.000   0.000   0.000
 N4   C3 #3      C7 #7      H71      66  63   1   5     0      -0.128     0.000   0.000   0.000   0.000
 N4   C3 #3      C7 #7      H73      66  63   1   5     0    -119.662     0.000   0.000   0.000   0.000
 N4   C5 #5      C1 #1      C8       66  64  63  37     0     179.013     0.002   0.000   7.000   0.000
 N4   C5 #5      O6 #6      H6       66  64   6  29     0       0.950     0.001   0.000   3.600   0.000
 C5   C1 #1      C8 #8      C9       64  63  37  37     1     138.453     0.792   0.000   1.800   0.000
 C5   C1 #1      C8 #8      C13      64  63  37  37     1     -41.174     0.780   0.000   1.800   0.000
 C5   N4 #4      C3 #3      C7       64  66  63   1     0    -179.862     0.000   0.000   7.000   0.000
 O6   C5 #5      C1 #1      C8        6  64  63  37     0      -1.545     0.005   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C11      37  37  37  37     0       0.130     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H10      37  37  37   5     0     179.888     0.000   0.000   7.000   0.000
 C8   C13 #13    C12 #12    C11      37  37  37  37     0      -0.147     0.000   0.000   7.000   0.000
 C8   C13 #13    C12 #12    H12      37  37  37   5     0     179.960     0.000   0.000   7.000   0.000
 C9   C8 #8      C13 #13    C12      37  37  37  37     0       0.410     0.000   0.000   7.000   0.000
 C9   C8 #8      C13 #13    H13      37  37  37   5     0    -179.762     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    C12      37  37  37  37     0       0.143     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H11      37  37  37   5     0     179.905     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      C13      37  37  37  37     0      -0.401     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    C13      37  37  37  37     0      -0.135     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H12      37  37  37   5     0     179.758     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H9       37  37  37   5     0    -179.129     0.002   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0    -179.978     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    H10      37  37  37   5     0    -179.615     0.000   0.000   7.000   0.000
 C13  C8 #8      C9 #9      H9       37  37  37   5     0     178.842     0.003   0.000   7.000   0.000
 C13  C12 #12    C11 #11    H11      37  37  37   5     0    -179.897     0.000   0.000   7.000   0.000
 H9   C9 #9      C10 #10    H10       5  37  37   5     0       0.628     0.001   0.000   7.000   0.000
 H11  C11 #11    C10 #10    H10       5  37  37   5     0       0.148     0.000   0.000   7.000   0.000
 H11  C11 #11    C12 #12    H12       5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H13  C13 #13    C12 #12    H12       5  37  37   5     0       0.130     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.2799


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.193    17.092    35.930   -18.838   -20.159     3.260

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O6 #6      S2 #2       3.826   -0.097    0.245   -0.342    2.632  4.057  0.117 
 O6 #6      C3 #3       3.447    0.026    0.323   -0.297   -7.223  3.936  0.063 
 C7 #7      C1 #1       3.891   -0.061    0.119   -0.180   -0.148  4.075  0.067 
 C7 #7      C5 #5       3.627   -0.001    0.283   -0.284    3.526  4.075  0.067 
 C8 #8      C3 #3       3.875   -0.044    0.183   -0.227    0.666  4.193  0.068 
 C8 #8      N4 #4       3.778   -0.057    0.113   -0.170   -1.950  3.955  0.063 
 C8 #8      O6 #6       3.078    0.539    1.157   -0.618   -2.161  3.936  0.063 
 C9 #9      S2 #2       3.256    1.753    3.340   -1.587    0.904  4.286  0.134 
 C9 #9      C3 #3       4.650   -0.051    0.018   -0.069   -2.099  4.193  0.068 
 C9 #9      C5 #5       3.753   -0.010    0.270   -0.279   -2.841  4.193  0.068 
 C9 #9      O6 #6       4.304   -0.050    0.020   -0.070    5.857  3.936  0.063 
 C10 #10    C1 #1       3.790   -0.023    0.240   -0.262    0.126  4.193  0.068 
 C10 #10    S2 #2       4.603   -0.114    0.053   -0.167    0.856  4.286  0.134 
 C11 #11    C1 #1       4.285   -0.066    0.051   -0.118    0.149  4.193  0.068 
 C11 #11    C8 #8       2.817    3.668    5.431   -1.762   -0.691  4.193  0.068 
 C12 #12    C1 #1       3.778   -0.019    0.249   -0.268    0.127  4.193  0.068 
 C12 #12    S2 #2       5.123   -0.070    0.013   -0.083    0.770  4.286  0.134 
 C12 #12    C5 #5       4.557   -0.056    0.023   -0.079   -3.127  4.193  0.068 
 C12 #12    O6 #6       4.427   -0.044    0.014   -0.058    5.696  3.936  0.063 
 C12 #12    C9 #9       2.786    4.082    5.971   -1.889    1.976  4.193  0.068 
 C13 #13    S2 #2       3.956   -0.086    0.365   -0.451    0.746  4.286  0.134 
 C13 #13    C3 #3       4.838   -0.043    0.010   -0.053   -2.019  4.193  0.068 
 C13 #13    N4 #4       4.488   -0.043    0.012   -0.055    6.205  3.955  0.063 
 C13 #13    C5 #5       3.189    0.876    1.674   -0.799   -3.336  4.193  0.068 
 C13 #13    O6 #6       3.174    0.324    0.831   -0.507    7.911  3.936  0.063 
 C13 #13    C10 #10     2.785    4.097    5.991   -1.894    1.977  4.193  0.068 
 H6 #14     C1 #1       3.153   -0.021    0.082   -0.103   -0.455  3.403  0.031 
 H6 #14     C3 #3       3.577   -0.029    0.016   -0.045    8.162  3.403  0.031 
 H6 #14     N4 #4       2.299   -0.011    0.050   -0.062  -26.971  2.494  0.018 
 H72 #15    S2 #2       3.039    0.453    0.924   -0.471    0.000  3.929  0.044 
 H72 #15    N4 #4       3.191   -0.029    0.066   -0.096    0.000  3.368  0.034 
 H9 #16     C1 #1       2.746    0.594    0.990   -0.397   -0.174  3.793  0.025 
 H9 #16     S2 #2       2.985    0.583    1.110   -0.528   -1.313  3.929  0.044 
 H9 #16     C5 #5       3.987   -0.023    0.013   -0.035    3.568  3.793  0.025 
 H9 #16     C11 #11     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H9 #16     C12 #12     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H9 #16     C13 #13     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H11 #17    C8 #8       3.904   -0.024    0.017   -0.041    0.668  3.793  0.025 
 H11 #17    C9 #9       3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #17    C13 #13     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #18    C1 #1       2.711    0.690    1.121   -0.431   -0.176  3.793  0.025 
 H13 #18    S2 #2       4.231   -0.038    0.017   -0.055   -0.931  3.929  0.044 
 H13 #18    C5 #5       2.977    0.200    0.437   -0.237    4.759  3.793  0.025 
 H13 #18    O6 #6       2.714    0.145    0.410   -0.264   -9.228  3.325  0.035 
 H13 #18    C9 #9       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #18    C10 #10     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H13 #18    C11 #11     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H71 #19    S2 #2       3.708   -0.037    0.092   -0.130    0.000  3.929  0.044 
 H71 #19    N4 #4       2.614    0.324    0.672   -0.347    0.000  3.368  0.034 
 H71 #19    C5 #5       3.947   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H73 #20    S2 #2       3.038    0.454    0.926   -0.471    0.000  3.929  0.044 
 H73 #20    N4 #4       3.192   -0.029    0.066   -0.095    0.000  3.368  0.034 
 H10 #21    C8 #8       3.419   -0.007    0.090   -0.097    0.571  3.793  0.025 
 H10 #21    C12 #12     3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H10 #21    C13 #13     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #21    H9 #16      2.458    0.066    0.214   -0.147    2.234  2.970  0.022 
 H10 #21    H11 #17     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H12 #22    C8 #8       3.418   -0.007    0.090   -0.097    0.571  3.793  0.025 
 H12 #22    C9 #9       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H12 #22    C10 #10     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H12 #22    H11 #17     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H12 #22    H13 #18     2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GAWWOQ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4         6
 N1 #5         8    O4 #6         7    C1 #7         1    C2 #8         1
 C3 #9         1    C4 #10        3    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17       1    H11 #18       5    H12 #19       5    H21 #20       5
 H22 #21       5    H31 #22       5    H32 #23       5    H111 #24      5
 H112 #25      5    H113 #26      5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5    H10 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       OP     O3 #4       OPO2
 N1 #5       NR     O4 #6       O=CO   C1 #7       CR     C2 #8       CR  
 C3 #9       CR     C4 #10      COO    C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CR     H11 #18     HC     H12 #19     HC     H21 #20     HC  
 H22 #21     HC     H31 #22     HC     H32 #23     HC     H111 #24    HC  
 H112 #25    HC     H113 #26    HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC     H10 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.510    O1 #2     -0.421    O2 #3     -0.700    O3 #4     -0.551
 N1 #5     -0.808    O4 #6     -0.570    C1 #7      0.270    C2 #8      0.000
 C3 #9      0.280    C4 #10     0.634    C5 #11     0.086    C6 #12    -0.150
 C7 #13    -0.150    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 C11 #17    0.270    H11 #18    0.000    H12 #19    0.000    H21 #20    0.000
 H22 #21    0.000    H31 #22    0.000    H32 #23    0.000    H111 #24   0.000
 H112 #25   0.000    H113 #26   0.000    H6 #27     0.150    H7 #28     0.150
 H8 #29     0.150    H9 #30     0.150    H10 #31    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    O4 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    H11 #18    0.000    H12 #19    0.000    H21 #20    0.000
 H22 #21    0.000    H31 #22    0.000    H32 #23    0.000    H111 #24   0.000
 H112 #25   0.000    H113 #26   0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -109.87689
 
 Bond Stretching          2.40700
 Angle Bending            5.61334
 Out-of-Plane Bending     0.02795
 Stretch-Bend            -0.30327
 Bond Torsion
     Rotatable Bonds      0.54045
     Ring Bonds          -6.34528
     Total Torsion       -5.80483
 Nonbonded
     vdW Repulsion       56.72019
     vdW Attraction     -32.49907
     Net vdW             24.22112
 Electrostatic         -136.03819
 
     RMS gradient =  2.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.605    1.630   -0.025     0.246     5.243
 P1 #1      O2 #3         25   32     0      1.498    1.510   -0.012     0.085     8.296
 P1 #1      O3 #4         25    6     0      1.623    1.630   -0.007     0.020     5.243
 P1 #1      N1 #5         25    8     0      1.644    1.660   -0.016     0.090     4.629
 O1 #2      C4 #10         6    3     0      1.338    1.355   -0.017     0.128     5.801
 O3 #4      C3 #9          6    1     0      1.416    1.418   -0.002     0.001     5.047
 N1 #5      C1 #7          8    1     0      1.457    1.451    0.006     0.012     5.084
 N1 #5      C11 #17        8    1     0      1.455    1.451    0.004     0.005     5.084
 O4 #6      C4 #10         7    3     0      1.218    1.222   -0.004     0.013    12.950
 C1 #7      C2 #8          1    1     0      1.528    1.508    0.020     0.124     4.258
 C1 #7      H11 #18        1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #7      H12 #19        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #8      C3 #9          1    1     0      1.521    1.508    0.013     0.051     4.258
 C2 #8      H21 #20        1    5     0      1.097    1.093    0.004     0.007     4.766
 C2 #8      H22 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #9      H31 #22        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #9      H32 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #10     C5 #11         3   37     1      1.487    1.457    0.030     0.274     4.488
 C5 #11     C6 #12        37   37     0      1.402    1.374    0.028     0.292     5.573
 C5 #11     C10 #16       37   37     0      1.402    1.374    0.028     0.305     5.573
 C6 #12     C7 #13        37   37     0      1.396    1.374    0.022     0.188     5.573
 C6 #12     H6 #27        37    5     0      1.089    1.084    0.005     0.009     5.306
 C7 #13     C8 #14        37   37     0      1.394    1.374    0.020     0.155     5.573
 C7 #13     H7 #28        37    5     0      1.087    1.084    0.003     0.005     5.306
 C8 #14     C9 #15        37   37     0      1.395    1.374    0.021     0.162     5.573
 C8 #14     H8 #29        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #15     C10 #16       37   37     0      1.397    1.374    0.023     0.205     5.573
 C9 #15     H9 #30        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #16    H10 #31       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #17    H111 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #17    H112 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #17    H113 #26       1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.4070


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     113.412    109.688      3.724      0.444      1.501
 O1   P1 #1      O3     6   25    6    0      99.886     99.311      0.575      0.013      1.769
 O1   P1 #1      N1     6   25    8    0     109.733    104.161      5.572      0.928      1.419
 O2   P1 #1      O3    32   25    6    0     110.333    109.688      0.645      0.014      1.501
 O2   P1 #1      N1    32   25    8    0     118.045    114.325      3.720      0.360      1.217
 O3   P1 #1      N1     6   25    8    0     103.420    104.161     -0.741      0.017      1.419
 P1   O1 #2      C4    25    6    3    0     123.180    121.410      1.770      0.068      1.006
 P1   O3 #4      C3    25    6    1    0     117.410    115.581      1.829      0.079      1.095
 P1   N1 #5      C1    25    8    1    0     117.307    117.482     -0.175      0.001      0.865
 P1   N1 #5      C11   25    8    1    0     117.937    117.482      0.455      0.004      0.865
 C1   N1 #5      C11    1    8    1    0     111.175    107.018      4.157      0.401      1.090
 N1   C1 #7      C2     8    1    1    0     110.312    108.290      2.022      0.069      0.777
 N1   C1 #7      H11    8    1    5    0     110.358    110.297      0.061      0.000      0.653
 N1   C1 #7      H12    8    1    5    0     110.780    110.297      0.483      0.003      0.653
 C2   C1 #7      H11    1    1    5    0     109.860    110.549     -0.689      0.007      0.636
 C2   C1 #7      H12    1    1    5    0     107.927    110.549     -2.622      0.098      0.636
 H11  C1 #7      H12    5    1    5    0     107.531    108.836     -1.305      0.019      0.516
 C1   C2 #8      C3     1    1    1    0     111.665    109.608      2.057      0.078      0.851
 C1   C2 #8      H21    1    1    5    0     108.925    110.549     -1.624      0.037      0.636
 C1   C2 #8      H22    1    1    5    0     109.637    110.549     -0.912      0.012      0.636
 C3   C2 #8      H21    1    1    5    0     109.286    110.549     -1.263      0.022      0.636
 C3   C2 #8      H22    1    1    5    0     109.729    110.549     -0.820      0.009      0.636
 H21  C2 #8      H22    5    1    5    0     107.501    108.836     -1.335      0.020      0.516
 O3   C3 #9      C2     6    1    1    0     110.769    108.133      2.636      0.148      0.992
 O3   C3 #9      H31    6    1    5    0     107.842    108.577     -0.735      0.009      0.781
 O3   C3 #9      H32    6    1    5    0     109.508    108.577      0.931      0.015      0.781
 C2   C3 #9      H31    1    1    5    0     109.833    110.549     -0.716      0.007      0.636
 C2   C3 #9      H32    1    1    5    0     111.277    110.549      0.728      0.007      0.636
 H31  C3 #9      H32    5    1    5    0     107.495    108.836     -1.341      0.021      0.516
 O1   C4 #10     O4     6    3    7    0     126.107    124.425      1.682      0.071      1.155
 O1   C4 #10     C5     6    3   37    1     110.418    102.881      7.537      0.953      0.808
 O4   C4 #10     C5     7    3   37    1     123.442    119.968      3.474      0.189      0.734
 C4   C5 #11     C6     3   37   37    1     118.107    114.475      3.632      0.225      0.798
 C4   C5 #11     C10    3   37   37    1     122.492    114.475      8.017      1.061      0.798
 C6   C5 #11     C10   37   37   37    0     119.400    119.977     -0.577      0.005      0.669
 C5   C6 #12     C7    37   37   37    0     120.296    119.977      0.319      0.001      0.669
 C5   C6 #12     H6    37   37    5    0     120.348    120.571     -0.223      0.001      0.563
 C7   C6 #12     H6    37   37    5    0     119.356    120.571     -1.215      0.018      0.563
 C6   C7 #13     C8    37   37   37    0     119.994    119.977      0.017      0.000      0.669
 C6   C7 #13     H7    37   37    5    0     119.946    120.571     -0.625      0.005      0.563
 C8   C7 #13     H7    37   37    5    0     120.059    120.571     -0.512      0.003      0.563
 C7   C8 #14     C9    37   37   37    0     120.090    119.977      0.113      0.000      0.669
 C7   C8 #14     H8    37   37    5    0     119.923    120.571     -0.648      0.005      0.563
 C9   C8 #14     H8    37   37    5    0     119.986    120.571     -0.585      0.004      0.563
 C8   C9 #15     C10   37   37   37    0     120.119    119.977      0.142      0.000      0.669
 C8   C9 #15     H9    37   37    5    0     119.873    120.571     -0.698      0.006      0.563
 C10  C9 #15     H9    37   37    5    0     120.007    120.571     -0.564      0.004      0.563
 C5   C10 #16    C9    37   37   37    0     120.099    119.977      0.122      0.000      0.669
 C5   C10 #16    H10   37   37    5    0     121.216    120.571      0.645      0.005      0.563
 C9   C10 #16    H10   37   37    5    0     118.682    120.571     -1.889      0.045      0.563
 N1   C11 #17    H111   8    1    5    0     110.664    110.297      0.367      0.002      0.653
 N1   C11 #17    H112   8    1    5    0     111.812    110.297      1.515      0.033      0.653
 N1   C11 #17    H113   8    1    5    0     110.843    110.297      0.546      0.004      0.653
 H111 C11 #17    H112   5    1    5    0     108.438    108.836     -0.398      0.002      0.516
 H111 C11 #17    H113   5    1    5    0     106.651    108.836     -2.185      0.055      0.516
 H112 C11 #17    H113   5    1    5    0     108.250    108.836     -0.586      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.6133


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     113.412      3.724     -0.025     -0.070      0.300
 O2   P1 #1      O1    32   25    6    0     113.412      3.724     -0.012     -0.033      0.300
 O1   P1 #1      O3     6   25    6    0      99.886      0.575     -0.025     -0.011      0.300
 O3   P1 #1      O1     6   25    6    0      99.886      0.575     -0.007     -0.003      0.300
 O1   P1 #1      N1     6   25    8    0     109.733      5.572     -0.025     -0.105      0.300
 N1   P1 #1      O1     8   25    6    0     109.733      5.572     -0.016     -0.068      0.300
 O2   P1 #1      O3    32   25    6    0     110.333      0.645     -0.012     -0.006      0.300
 O3   P1 #1      O2     6   25   32    0     110.333      0.645     -0.007     -0.004      0.300
 O2   P1 #1      N1    32   25    8    0     118.045      3.720     -0.012     -0.033      0.300
 N1   P1 #1      O2     8   25   32    0     118.045      3.720     -0.016     -0.045      0.300
 O3   P1 #1      N1     6   25    8    0     103.420     -0.741     -0.007      0.004      0.300
 N1   P1 #1      O3     8   25    6    0     103.420     -0.741     -0.016      0.009      0.300
 P1   O1 #2      C4    25    6    3    0     123.180      1.770     -0.025     -0.055      0.500
 C4   O1 #2      P1     3    6   25    0     123.180      1.770     -0.017     -0.023      0.300
 P1   O3 #4      C3    25    6    1    0     117.410      1.829     -0.007     -0.017      0.500
 C3   O3 #4      P1     1    6   25    0     117.410      1.829     -0.002     -0.003      0.300
 P1   N1 #5      C1    25    8    1    0     117.307     -0.175     -0.016      0.004      0.500
 C1   N1 #5      P1     1    8   25    0     117.307     -0.175      0.006     -0.001      0.300
 P1   N1 #5      C11   25    8    1    0     117.937      0.455     -0.016     -0.009      0.500
 C11  N1 #5      P1     1    8   25    0     117.937      0.455      0.004      0.001      0.300
 C1   N1 #5      C11    1    8    1    0     111.175      4.157      0.006      0.019      0.312
 C11  N1 #5      C1     1    8    1    0     111.175      4.157      0.004      0.012      0.312
 N1   C1 #7      C2     8    1    1    0     110.312      2.022      0.006      0.008      0.282
 C2   C1 #7      N1     1    1    8    0     110.312      2.022      0.020      0.014      0.136
 N1   C1 #7      H11    8    1    5    0     110.358      0.061      0.006      0.000      0.358
 H11  C1 #7      N1     5    1    8    0     110.358      0.061      0.004      0.000      0.027
 N1   C1 #7      H12    8    1    5    0     110.780      0.483      0.006      0.003      0.358
 H12  C1 #7      N1     5    1    8    0     110.780      0.483      0.004      0.000      0.027
 C2   C1 #7      H11    1    1    5    0     109.860     -0.689      0.020     -0.008      0.227
 H11  C1 #7      C2     5    1    1    0     109.860     -0.689      0.004      0.000      0.070
 C2   C1 #7      H12    1    1    5    0     107.927     -2.622      0.020     -0.031      0.227
 H12  C1 #7      C2     5    1    1    0     107.927     -2.622      0.004     -0.002      0.070
 H11  C1 #7      H12    5    1    5    0     107.531     -1.305      0.004     -0.001      0.115
 H12  C1 #7      H11    5    1    5    0     107.531     -1.305      0.004     -0.001      0.115
 C1   C2 #8      C3     1    1    1    0     111.665      2.057      0.020      0.022      0.206
 C3   C2 #8      C1     1    1    1    0     111.665      2.057      0.013      0.014      0.206
 C1   C2 #8      H21    1    1    5    0     108.925     -1.624      0.020     -0.019      0.227
 H21  C2 #8      C1     5    1    1    0     108.925     -1.624      0.004     -0.001      0.070
 C1   C2 #8      H22    1    1    5    0     109.637     -0.912      0.020     -0.011      0.227
 H22  C2 #8      C1     5    1    1    0     109.637     -0.912      0.003      0.000      0.070
 C3   C2 #8      H21    1    1    5    0     109.286     -1.263      0.013     -0.009      0.227
 H21  C2 #8      C3     5    1    1    0     109.286     -1.263      0.004     -0.001      0.070
 C3   C2 #8      H22    1    1    5    0     109.729     -0.820      0.013     -0.006      0.227
 H22  C2 #8      C3     5    1    1    0     109.729     -0.820      0.003      0.000      0.070
 H21  C2 #8      H22    5    1    5    0     107.501     -1.335      0.004     -0.002      0.115
 H22  C2 #8      H21    5    1    5    0     107.501     -1.335      0.003     -0.001      0.115
 O3   C3 #9      C2     6    1    1    0     110.769      2.636     -0.002     -0.006      0.417
 C2   C3 #9      O3     1    1    6    0     110.769      2.636      0.013      0.015      0.173
 O3   C3 #9      H31    6    1    5    0     107.842     -0.735     -0.002      0.002      0.436
 H31  C3 #9      O3     5    1    6    0     107.842     -0.735      0.001      0.000      0.013
 O3   C3 #9      H32    6    1    5    0     109.508      0.931     -0.002     -0.002      0.436
 H32  C3 #9      O3     5    1    6    0     109.508      0.931      0.002      0.000      0.013
 C2   C3 #9      H31    1    1    5    0     109.833     -0.716      0.013     -0.005      0.227
 H31  C3 #9      C2     5    1    1    0     109.833     -0.716      0.001      0.000      0.070
 C2   C3 #9      H32    1    1    5    0     111.277      0.728      0.013      0.005      0.227
 H32  C3 #9      C2     5    1    1    0     111.277      0.728      0.002      0.000      0.070
 H31  C3 #9      H32    5    1    5    0     107.495     -1.341      0.001     -0.001      0.115
 H32  C3 #9      H31    5    1    5    0     107.495     -1.341      0.002     -0.001      0.115
 O1   C4 #10     O4     6    3    7    0     126.107      1.682     -0.017     -0.036      0.494
 O4   C4 #10     O1     7    3    6    0     126.107      1.682     -0.004     -0.009      0.578
 O1   C4 #10     C5     6    3   37    2     110.418      7.537     -0.017     -0.114      0.350
 C5   C4 #10     O1    37    3    6    2     110.418      7.537      0.030      0.099      0.175
 O4   C4 #10     C5     7    3   37    2     123.442      3.474     -0.004     -0.023      0.707
 C5   C4 #10     O4    37    3    7    2     123.442      3.474      0.030      0.002      0.007
 C4   C5 #11     C6     3   37   37    1     118.107      3.632      0.030      0.049      0.179
 C6   C5 #11     C4    37   37    3    1     118.107      3.632      0.028      0.055      0.217
 C4   C5 #11     C10    3   37   37    1     122.492      8.017      0.030      0.108      0.179
 C10  C5 #11     C4    37   37    3    1     122.492      8.017      0.028      0.124      0.217
 C6   C5 #11     C10   37   37   37    0     119.400     -0.577      0.028      0.017     -0.411
 C10  C5 #11     C6    37   37   37    0     119.400     -0.577      0.028      0.017     -0.411
 C5   C6 #12     C7    37   37   37    0     120.296      0.319      0.028     -0.009     -0.411
 C7   C6 #12     C5    37   37   37    0     120.296      0.319      0.022     -0.007     -0.411
 C5   C6 #12     H6    37   37    5    0     120.348     -0.223      0.028     -0.004      0.250
 H6   C6 #12     C5     5   37   37    0     120.348     -0.223      0.005     -0.001      0.279
 C7   C6 #12     H6    37   37    5    0     119.356     -1.215      0.022     -0.017      0.250
 H6   C6 #12     C7     5   37   37    0     119.356     -1.215      0.005     -0.004      0.279
 C6   C7 #13     C8    37   37   37    0     119.994      0.017      0.022      0.000     -0.411
 C8   C7 #13     C6    37   37   37    0     119.994      0.017      0.020      0.000     -0.411
 C6   C7 #13     H7    37   37    5    0     119.946     -0.625      0.022     -0.009      0.250
 H7   C7 #13     C6     5   37   37    0     119.946     -0.625      0.003     -0.002      0.279
 C8   C7 #13     H7    37   37    5    0     120.059     -0.512      0.020     -0.006      0.250
 H7   C7 #13     C8     5   37   37    0     120.059     -0.512      0.003     -0.001      0.279
 C7   C8 #14     C9    37   37   37    0     120.090      0.113      0.020     -0.002     -0.411
 C9   C8 #14     C7    37   37   37    0     120.090      0.113      0.021     -0.002     -0.411
 C7   C8 #14     H8    37   37    5    0     119.923     -0.648      0.020     -0.008      0.250
 H8   C8 #14     C7     5   37   37    0     119.923     -0.648      0.004     -0.002      0.279
 C9   C8 #14     H8    37   37    5    0     119.986     -0.585      0.021     -0.008      0.250
 H8   C8 #14     C9     5   37   37    0     119.986     -0.585      0.004     -0.001      0.279
 C8   C9 #15     C10   37   37   37    0     120.119      0.142      0.021     -0.003     -0.411
 C10  C9 #15     C8    37   37   37    0     120.119      0.142      0.023     -0.003     -0.411
 C8   C9 #15     H9    37   37    5    0     119.873     -0.698      0.021     -0.009      0.250
 H9   C9 #15     C8     5   37   37    0     119.873     -0.698      0.004     -0.002      0.279
 C10  C9 #15     H9    37   37    5    0     120.007     -0.564      0.023     -0.008      0.250
 H9   C9 #15     C10    5   37   37    0     120.007     -0.564      0.004     -0.001      0.279
 C5   C10 #16    C9    37   37   37    0     120.099      0.122      0.028     -0.004     -0.411
 C9   C10 #16    C5    37   37   37    0     120.099      0.122      0.023     -0.003     -0.411
 C5   C10 #16    H10   37   37    5    0     121.216      0.645      0.028      0.011      0.250
 H10  C10 #16    C5     5   37   37    0     121.216      0.645      0.003      0.001      0.279
 C9   C10 #16    H10   37   37    5    0     118.682     -1.889      0.023     -0.027      0.250
 H10  C10 #16    C9     5   37   37    0     118.682     -1.889      0.003     -0.004      0.279
 N1   C11 #17    H111   8    1    5    0     110.664      0.367      0.004      0.001      0.358
 H111 C11 #17    N1     5    1    8    0     110.664      0.367      0.002      0.000      0.027
 N1   C11 #17    H112   8    1    5    0     111.812      1.515      0.004      0.005      0.358
 H112 C11 #17    N1     5    1    8    0     111.812      1.515      0.001      0.000      0.027
 N1   C11 #17    H113   8    1    5    0     110.843      0.546      0.004      0.002      0.358
 H113 C11 #17    N1     5    1    8    0     110.843      0.546      0.003      0.000      0.027
 H111 C11 #17    H112   5    1    5    0     108.438     -0.398      0.002      0.000      0.115
 H112 C11 #17    H111   5    1    5    0     108.438     -0.398      0.001      0.000      0.115
 H111 C11 #17    H113   5    1    5    0     106.651     -2.185      0.002     -0.001      0.115
 H113 C11 #17    H111   5    1    5    0     106.651     -2.185      0.003     -0.002      0.115
 H112 C11 #17    H113   5    1    5    0     108.250     -0.586      0.001      0.000      0.115
 H113 C11 #17    H112   5    1    5    0     108.250     -0.586      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3033


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   C11 #17       25  8  1  1       -36.875       0.000      0.000
 P1   N1   C11  C1 #7         25  8  1  1        37.124       0.000      0.000
 C1   N1   C11  P1 #1          1  8  1 25       -34.877       0.000      0.000
 O1   C4   O4   C5 #11         6  3  7 37        -1.914       0.010      0.127
 O1   C4   C5   O4 #6          6  3 37  7         1.650       0.008      0.127
 O4   C4   C5   O1 #2          7  3 37  6        -1.853       0.010      0.127
 C4   C5   C6   C10 #16        3 37 37 37         0.210       0.000      0.027
 C4   C5   C10  C6 #12         3 37 37 37        -0.219       0.000      0.027
 C6   C5   C10  C4 #10        37 37 37  3         0.212       0.000      0.027
 C5   C6   C7   H6 #27        37 37 37  5        -0.148       0.000      0.015
 C5   C6   H6   C7 #13        37 37  5 37         0.148       0.000      0.015
 C7   C6   H6   C5 #11        37 37  5 37        -0.146       0.000      0.015
 C6   C7   C8   H7 #28        37 37 37  5        -0.209       0.000      0.015
 C6   C7   H7   C8 #14        37 37  5 37         0.209       0.000      0.015
 C8   C7   H7   C6 #12        37 37  5 37        -0.209       0.000      0.015
 C7   C8   C9   H8 #29        37 37 37  5        -0.305       0.000      0.015
 C7   C8   H8   C9 #15        37 37  5 37         0.305       0.000      0.015
 C9   C8   H8   C7 #13        37 37  5 37        -0.305       0.000      0.015
 C8   C9   C10  H9 #30        37 37 37  5        -0.300       0.000      0.015
 C8   C9   H9   C10 #16       37 37  5 37         0.300       0.000      0.015
 C10  C9   H9   C8 #14        37 37  5 37        -0.300       0.000      0.015
 C5   C10  C9   H10 #31       37 37 37  5         0.538       0.000      0.015
 C5   C10  H10  C9 #15        37 37  5 37        -0.545       0.000      0.015
 C9   C10  H10  C5 #11        37 37  5 37         0.531       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0279


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #2      C4 #10     O4       25   6   3   7     0       6.219     0.385   0.700   6.500  -0.400
 P1   O1 #2      C4 #10     C5       25   6   3  37     2    -175.823     0.029   0.000   5.500   0.000
 P1   O3 #4      C3 #9      C2       25   6   1   1     0      57.643     0.001   0.000   0.000   0.200
 P1   O3 #4      C3 #9      H31      25   6   1   5     0     177.859     0.000   0.000   0.000   0.061
 P1   O3 #4      C3 #9      H32      25   6   1   5     0     -65.457     0.001   0.000   0.000   0.061
 P1   N1 #5      C1 #7      C2       25   8   1   1     0     -53.405    -0.179   0.000  -0.300   0.500
 P1   N1 #5      C1 #7      H11      25   8   1   5     0      68.178    -0.236   0.000  -0.300   0.500
 P1   N1 #5      C1 #7      H12      25   8   1   5     0    -172.845     0.013   0.000  -0.300   0.500
 P1   N1 #5      C11 #17    H111     25   8   1   5     0      42.723    -0.043   0.000  -0.300   0.500
 P1   N1 #5      C11 #17    H112     25   8   1   5     0     -78.276    -0.182   0.000  -0.300   0.500
 P1   N1 #5      C11 #17    H113     25   8   1   5     0     160.840     0.083   0.000  -0.300   0.500
 O1   P1 #1      O3 #4      C3        6  25   6   1     0      65.094     0.014   0.000   0.000   0.777
 O1   P1 #1      N1 #5      C1        6  25   8   1     0     -59.903     0.000   0.000   0.000   0.316
 O1   P1 #1      N1 #5      C11       6  25   8   1     0      77.314     0.061   0.000   0.000   0.316
 O1   C4 #10     C5 #11     C6        6   3  37  37     1    -171.689     0.036   0.000   1.743   0.000
 O1   C4 #10     C5 #11     C10       6   3  37  37     1       8.559     0.039   0.000   1.743   0.000
 O2   P1 #1      O1 #2      C4       32  25   6   3     0      57.758     0.002   0.000   0.000   0.650
 O2   P1 #1      O3 #4      C3       32  25   6   1     0    -175.255     0.018   1.205   0.914   0.612
 O2   P1 #1      N1 #5      C1       32  25   8   1     0     168.078     0.030   0.000   0.000   0.316
 O2   P1 #1      N1 #5      C11      32  25   8   1     0     -54.705     0.006   0.000   0.000   0.316
 O3   P1 #1      O1 #2      C4        6  25   6   3     0     175.133     0.010   0.000   0.000   0.650
 O3   P1 #1      N1 #5      C1        6  25   8   1     0      45.947     0.041   0.000   0.000   0.316
 O3   P1 #1      N1 #5      C11       6  25   8   1     0    -176.837     0.002   0.000   0.000   0.316
 O3   C3 #9      C2 #8      C1        6   1   1   1     0     -59.472     0.785  -0.688   1.757   0.477
 O3   C3 #9      C2 #8      H21       6   1   1   5     0      61.108     0.337  -0.654   1.072   0.279
 O3   C3 #9      C2 #8      H22       6   1   1   5     0     178.751     0.001  -0.654   1.072   0.279
 N1   P1 #1      O1 #2      C4        8  25   6   3     0     -76.639     0.116   0.000   0.000   0.650
 N1   P1 #1      O3 #4      C3        8  25   6   1     0     -48.106     0.061   0.000   0.000   0.650
 N1   C1 #7      C2 #8      C3        8   1   1   1     0      57.143    -1.154  -1.420  -0.092   1.101
 N1   C1 #7      C2 #8      H21       8   1   1   5     0     -63.648    -1.526  -0.744  -1.235   0.337
 N1   C1 #7      C2 #8      H22       8   1   1   5     0     178.973     0.000  -0.744  -1.235   0.337
 O4   C4 #10     C5 #11     C6        7   3  37  37     1       6.333     0.027   0.000   2.256   0.000
 O4   C4 #10     C5 #11     C10       7   3  37  37     1    -173.418     0.030   0.000   2.256   0.000
 C1   N1 #5      C11 #17    H111      1   8   1   5     0    -177.611     0.002   0.393  -0.385   0.562
 C1   N1 #5      C11 #17    H112      1   8   1   5     0      61.390    -0.005   0.393  -0.385   0.562
 C1   N1 #5      C11 #17    H113      1   8   1   5     0     -59.494     0.011   0.393  -0.385   0.562
 C1   C2 #8      C3 #9      H31       1   1   1   5     0    -178.493     0.000   0.639  -0.630   0.264
 C1   C2 #8      C3 #9      H32       1   1   1   5     0      62.598    -0.029   0.639  -0.630   0.264
 C2   C1 #7      N1 #5      C11       1   1   8   1     0     166.651     0.068  -0.439   0.786   0.272
 C3   C2 #8      C1 #7      H11       1   1   1   5     0     -64.734    -0.055   0.639  -0.630   0.264
 C3   C2 #8      C1 #7      H12       1   1   1   5     0     178.298     0.000   0.639  -0.630   0.264
 C4   C5 #11     C6 #12     C7        3  37  37  37     0     179.862     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H6        3  37  37   5     0      -0.309     0.000   0.000   7.000   0.000
 C4   C5 #11     C10 #16    C9        3  37  37  37     0    -179.897     0.000   0.000   7.000   0.000
 C4   C5 #11     C10 #16    H10       3  37  37   5     0       0.732     0.001   0.000   7.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0       0.139     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H7       37  37  37   5     0     179.898     0.000   0.000   7.000   0.000
 C5   C10 #16    C9 #15     C8       37  37  37  37     0      -0.091     0.000   0.000   7.000   0.000
 C5   C10 #16    C9 #15     H9       37  37  37   5     0    -179.744     0.000   0.000   7.000   0.000
 C6   C5 #11     C10 #16    C9       37  37  37  37     0       0.354     0.000   0.000   7.000   0.000
 C6   C5 #11     C10 #16    H10      37  37  37   5     0    -179.016     0.002   0.000   7.000   0.000
 C6   C7 #13     C8 #14     C9       37  37  37  37     0       0.128     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H8       37  37  37   5     0     179.776     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     C10      37  37  37  37     0      -0.379     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0      -0.152     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H9       37  37  37   5     0     179.502     0.001   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H6       37  37  37   5     0    -179.691     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H10      37  37  37   5     0     179.295     0.001   0.000   7.000   0.000
 C9   C8 #14     C7 #13     H7       37  37  37   5     0    -179.631     0.000   0.000   7.000   0.000
 C10  C5 #11     C6 #12     H6       37  37  37   5     0     179.450     0.001   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H8       37  37  37   5     0    -179.799     0.000   0.000   7.000   0.000
 C11  N1 #5      C1 #7      H11       1   8   1   5     0     -71.766    -0.038   0.393  -0.385   0.562
 C11  N1 #5      C1 #7      H12       1   8   1   5     0      47.211     0.183   0.393  -0.385   0.562
 H11  C1 #7      C2 #8      H21       5   1   1   5     0     174.474    -0.006   0.284  -1.386   0.314
 H11  C1 #7      C2 #8      H22       5   1   1   5     0      57.095    -0.756   0.284  -1.386   0.314
 H12  C1 #7      C2 #8      H21       5   1   1   5     0      57.507    -0.766   0.284  -1.386   0.314
 H12  C1 #7      C2 #8      H22       5   1   1   5     0     -59.872    -0.824   0.284  -1.386   0.314
 H21  C2 #8      C3 #9      H31       5   1   1   5     0     -57.913    -0.777   0.284  -1.386   0.314
 H21  C2 #8      C3 #9      H32       5   1   1   5     0    -176.822    -0.002   0.284  -1.386   0.314
 H22  C2 #8      C3 #9      H31       5   1   1   5     0      59.730    -0.820   0.284  -1.386   0.314
 H22  C2 #8      C3 #9      H32       5   1   1   5     0     -59.179    -0.807   0.284  -1.386   0.314
 H6   C6 #12     C7 #13     H7        5  37  37   5     0       0.068     0.000   0.000   7.000   0.000
 H7   C7 #13     C8 #14     H8        5  37  37   5     0       0.017     0.000   0.000   7.000   0.000
 H8   C8 #14     C9 #15     H9        5  37  37   5     0      -0.146     0.000   0.000   7.000   0.000
 H9   C9 #15     C10 #16    H10       5  37  37   5     0      -0.358     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -5.8048


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -111.277    24.221    56.720   -32.499  -136.038     0.540

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O4 #6      P1 #1       2.959    0.557    1.576   -1.019  -71.261  3.623  0.137 
 O4 #6      O2 #3       3.196   -0.016    0.290   -0.306   40.822  3.559  0.076 
 O4 #6      N1 #5       3.412   -0.012    0.261   -0.273   44.168  3.805  0.067 
 C1 #7      O1 #2       3.185    0.127    0.535   -0.407   -8.756  3.771  0.068 
 C1 #7      O2 #3       3.984   -0.064    0.037   -0.100  -11.668  3.795  0.069 
 C1 #7      O3 #4       2.925    0.661    1.366   -0.705  -12.459  3.771  0.068 
 C1 #7      O4 #6       4.277   -0.044    0.012   -0.056  -11.811  3.747  0.067 
 C2 #8      P1 #1       3.034    0.965    2.176   -1.211    0.000  3.842  0.131 
 C2 #8      O1 #2       3.670   -0.066    0.096   -0.162    0.000  3.771  0.068 
 C2 #8      O2 #3       4.352   -0.045    0.012   -0.056    0.000  3.795  0.069 
 C3 #9      O1 #2       2.985    0.482    1.101   -0.619   -9.678  3.771  0.068 
 C3 #9      O2 #3       3.858   -0.068    0.056   -0.124  -12.490  3.795  0.069 
 C3 #9      N1 #5       2.917    1.476    2.526   -1.049  -18.990  3.984  0.070 
 C4 #10     O2 #3       3.178    0.190    0.644   -0.454  -34.228  3.823  0.068 
 C4 #10     O3 #4       3.771   -0.067    0.074   -0.141  -22.772  3.799  0.067 
 C4 #10     N1 #5       3.348    0.172    0.621   -0.449  -37.525  4.006  0.070 
 C4 #10     C1 #7       3.966   -0.068    0.067   -0.134   14.149  3.961  0.068 
 C4 #10     C3 #9       4.275   -0.057    0.025   -0.082   13.625  3.961  0.068 
 C5 #11     P1 #1       3.868   -0.120    0.188   -0.308    8.276  3.995  0.125 
 C5 #11     O2 #3       4.507   -0.043    0.012   -0.055   -4.397  3.955  0.064 
 C5 #11     N1 #5       4.648   -0.048    0.014   -0.062   -4.923  4.115  0.069 
 C6 #12     O1 #2       3.606   -0.034    0.188   -0.222    4.304  3.936  0.063 
 C6 #12     O4 #6       2.830    1.502    2.496   -0.994    7.394  3.916  0.061 
 C7 #13     O4 #6       4.225   -0.051    0.023   -0.074    6.642  3.916  0.061 
 C7 #13     C4 #10      3.770   -0.041    0.189   -0.230   -6.198  4.095  0.067 
 C8 #14     C4 #10      4.286   -0.062    0.037   -0.099   -7.280  4.095  0.067 
 C8 #14     C5 #11      2.800    3.886    5.716   -1.829   -1.130  4.193  0.068 
 C9 #15     O1 #2       4.109   -0.059    0.036   -0.095    5.045  3.936  0.063 
 C9 #15     C4 #10      3.806   -0.048    0.168   -0.216   -6.140  4.095  0.067 
 C9 #15     C6 #12      2.791    4.010    5.877   -1.867    1.972  4.193  0.068 
 C10 #16    P1 #1       4.292   -0.106    0.049   -0.156  -17.324  3.995  0.125 
 C10 #16    O1 #2       2.714    2.599    3.979   -1.380    5.693  3.936  0.063 
 C10 #16    O4 #6       3.647   -0.045    0.149   -0.194    5.760  3.916  0.061 
 C10 #16    C7 #13      2.795    3.964    5.817   -1.853    1.970  4.193  0.068 
 C11 #17    O1 #2       3.362   -0.004    0.283   -0.287   -8.301  3.771  0.068 
 C11 #17    O2 #3       3.258    0.077    0.449   -0.372  -14.229  3.795  0.069 
 C11 #17    O3 #4       3.936   -0.063    0.039   -0.103   -9.298  3.771  0.068 
 C11 #17    O4 #6       3.082    0.233    0.707   -0.473  -16.316  3.747  0.067 
 C11 #17    C2 #8       3.741   -0.060    0.130   -0.190    0.000  3.938  0.068 
 C11 #17    C3 #9       4.334   -0.053    0.019   -0.072    5.727  3.938  0.068 
 C11 #17    C4 #10      3.506    0.008    0.308   -0.300   15.982  3.961  0.068 
 H11 #18    P1 #1       2.966    0.064    0.387   -0.324    0.000  3.449  0.061 
 H11 #18    O1 #2       2.909    0.016    0.184   -0.168    0.000  3.325  0.035 
 H11 #18    O3 #4       3.353   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H11 #18    C3 #9       2.808    0.251    0.532   -0.281    0.000  3.599  0.028 
 H11 #18    C4 #10      3.506   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H11 #18    C11 #17     2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H12 #19    P1 #1       3.594   -0.057    0.036   -0.093    0.000  3.449  0.061 
 H12 #19    C3 #9       3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H12 #19    C11 #17     2.574    0.781    1.271   -0.490    0.000  3.599  0.028 
 H21 #20    P1 #1       3.385   -0.060    0.077   -0.137    0.000  3.449  0.061 
 H21 #20    O3 #4       2.682    0.181    0.466   -0.285    0.000  3.325  0.035 
 H21 #20    N1 #5       2.720    0.498    0.882   -0.383    0.000  3.667  0.028 
 H21 #20    H11 #18     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H21 #20    H12 #19     2.437    0.080    0.235   -0.156    0.000  2.970  0.022 
 H22 #21    O3 #4       3.358   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H22 #21    N1 #5       3.394   -0.019    0.073   -0.092    0.000  3.667  0.028 
 H22 #21    H11 #18     2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H22 #21    H12 #19     2.463    0.064    0.210   -0.146    0.000  2.970  0.022 
 H31 #22    P1 #1       3.522   -0.059    0.046   -0.106    0.000  3.449  0.061 
 H31 #22    N1 #5       3.908   -0.024    0.012   -0.037    0.000  3.667  0.028 
 H31 #22    C1 #7       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H31 #22    H21 #20     2.467    0.061    0.206   -0.144    0.000  2.970  0.022 
 H31 #22    H22 #21     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H32 #23    P1 #1       2.881    0.151    0.541   -0.390    0.000  3.449  0.061 
 H32 #23    O1 #2       2.636    0.244    0.562   -0.318    0.000  3.325  0.035 
 H32 #23    N1 #5       3.318   -0.010    0.097   -0.106    0.000  3.667  0.028 
 H32 #23    C1 #7       2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H32 #23    C4 #10      3.831   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H32 #23    C10 #16     3.826   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H32 #23    H11 #18     2.650   -0.002    0.089   -0.091    0.000  2.970  0.022 
 H32 #23    H21 #20     3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H32 #23    H22 #21     2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H111 #24   P1 #1       2.791    0.293    0.772   -0.479    0.000  3.449  0.061 
 H111 #24   O1 #2       3.619   -0.029    0.012   -0.040    0.000  3.325  0.035 
 H111 #24   O2 #3       2.847    0.063    0.268   -0.206    0.000  3.368  0.034 
 H111 #24   O4 #6       2.948   -0.008    0.137   -0.145    0.000  3.280  0.036 
 H111 #24   C1 #7       3.359   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H111 #24   C4 #10      3.618   -0.027    0.029   -0.056    0.000  3.633  0.027 
 H112 #25   P1 #1       3.077   -0.004    0.251   -0.255    0.000  3.449  0.061 
 H112 #25   O1 #2       3.238   -0.035    0.049   -0.084    0.000  3.325  0.035 
 H112 #25   O4 #6       2.573    0.296    0.645   -0.349    0.000  3.280  0.036 
 H112 #25   C1 #7       2.694    0.449    0.815   -0.366    0.000  3.599  0.028 
 H112 #25   C4 #10      3.052    0.059    0.230   -0.170    0.000  3.633  0.027 
 H112 #25   H11 #18     2.601    0.009    0.111   -0.102    0.000  2.970  0.022 
 H112 #25   H12 #19     2.906   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H113 #26   P1 #1       3.578   -0.058    0.038   -0.095    0.000  3.449  0.061 
 H113 #26   C1 #7       2.665    0.515    0.907   -0.392    0.000  3.599  0.028 
 H113 #26   H12 #19     2.365    0.138    0.327   -0.189    0.000  2.970  0.022 
 H6 #27     O4 #6       2.530    0.382    0.771   -0.389  -11.004  3.280  0.036 
 H6 #27     C4 #10      2.678    0.533    0.928   -0.395    8.678  3.633  0.027 
 H6 #27     C8 #14      3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H6 #27     C9 #15      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H6 #27     C10 #16     3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H7 #28     C5 #11      3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H7 #28     C9 #15      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #28     C10 #16     3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H7 #28     H6 #27      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H8 #29     C5 #11      3.888   -0.024    0.018   -0.042    1.090  3.793  0.025 
 H8 #29     C6 #12      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #29     C10 #16     3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #29     H7 #28      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H9 #30     C5 #11      3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H9 #30     C6 #12      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H9 #30     C7 #13      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H9 #30     H8 #29      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #31    P1 #1       3.831   -0.045    0.015   -0.061   19.385  3.449  0.061 
 H10 #31    O1 #2       2.416    0.818    1.376   -0.557   -8.510  3.325  0.035 
 H10 #31    C3 #9       3.874   -0.024    0.011   -0.035    3.555  3.599  0.028 
 H10 #31    C4 #10      2.783    0.320    0.628   -0.308    8.356  3.633  0.027 
 H10 #31    C6 #12      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H10 #31    C7 #13      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H10 #31    C8 #14      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H10 #31    H32 #23     2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H10 #31    H9 #30      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEHBOK

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2        20    C3 #3        20    C4 #4        20
 C5 #5        41    O6 #6        32    O7 #7        32    N8 #8        34
 C9 #9        41    O10 #10      32    O11 #11      32    S12 #12      18
 O13 #13      32    O14 #14      32    C15 #15      37    C16 #16      37
 C17 #17      37    C18 #18      37    C19 #19      37    C20 #20      37
 H21 #21       5    H22 #22       5    H23 #23       5    H24 #24       5
 H25 #25      36    H26 #26      36    H27 #27      36    H28 #28       5
 H29 #29       5    H30 #30       5    H31 #31       5    H32 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CR4R   C3 #3       CR4R   C4 #4       CR4R
 C5 #5       CO2M   O6 #6       O2CM   O7 #7       O2CM   N8 #8       NR+ 
 C9 #9       CO2M   O10 #10     O2CM   O11 #11     O2CM   S12 #12     SO2 
 O13 #13     O2S    O14 #14     O2S    C15 #15     CB     C16 #16     CB  
 C17 #17     CB     C18 #18     CB     C19 #19     CB     C20 #20     CB  
 H21 #21     HC     H22 #22     HC     H23 #23     HC     H24 #24     HC  
 H25 #25     HNR+   H26 #26     HNR+   H27 #27     HNR+   H28 #28     HC  
 H29 #29     HC     H30 #30     HC     H31 #31     HC     H32 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.028    C2 #2      0.000    C3 #3      0.401    C4 #4      0.000
 C5 #5      0.871    O6 #6     -0.900    O7 #7     -0.900    N8 #8     -0.822
 C9 #9      0.871    O10 #10   -0.900    O11 #11   -0.900    S12 #12    1.210
 O13 #13   -0.650    O14 #14   -0.650    C15 #15   -0.009    C16 #16   -0.150
 C17 #17   -0.150    C18 #18   -0.150    C19 #19   -0.150    C20 #20   -0.150
 H21 #21    0.000    H22 #22    0.000    H23 #23    0.000    H24 #24    0.000
 H25 #25    0.450    H26 #26    0.450    H27 #27    0.450    H28 #28    0.150
 H29 #29    0.150    H30 #30    0.150    H31 #31    0.150    H32 #32    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    O6 #6     -0.500    O7 #7     -0.500    N8 #8      1.000
 C9 #9      0.000    O10 #10   -0.500    O11 #11   -0.500    S12 #12    0.000
 O13 #13    0.000    O14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 C17 #17    0.000    C18 #18    0.000    C19 #19    0.000    C20 #20    0.000
 H21 #21    0.000    H22 #22    0.000    H23 #23    0.000    H24 #24    0.000
 H25 #25    0.000    H26 #26    0.000    H27 #27    0.000    H28 #28    0.000
 H29 #29    0.000    H30 #30    0.000    H31 #31    0.000    H32 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -51.42718
 
 Bond Stretching          4.87874
 Angle Bending           10.96397
 Out-of-Plane Bending     1.66052
 Stretch-Bend            -1.14985
 Bond Torsion
     Rotatable Bonds     -3.90855
     Ring Bonds           3.60214
     Total Torsion       -0.30642
 Nonbonded
     vdW Repulsion       86.36069
     vdW Attraction     -46.23652
     Net vdW             40.12417
 Electrostatic         -107.59830
 
     RMS gradient =  2.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         20   20     0      1.558    1.526    0.032     0.246     3.663
 C1 #1      C4 #4         20   20     0      1.566    1.526    0.040     0.381     3.663
 C1 #1      C5 #5         20   41     0      1.504    1.482    0.022     0.139     4.286
 C1 #1      S12 #12       20   18     0      1.760    1.780   -0.020     0.096     3.172
 C2 #2      C3 #3         20   20     0      1.556    1.526    0.030     0.226     3.663
 C2 #2      H21 #21       20    5     0      1.095    1.093    0.002     0.002     4.852
 C2 #2      H22 #22       20    5     0      1.095    1.093    0.002     0.001     4.852
 C3 #3      C4 #4         20   20     0      1.555    1.526    0.029     0.205     3.663
 C3 #3      N8 #8         20   34     0      1.506    1.460    0.046     0.579     4.171
 C3 #3      C9 #9         20   41     0      1.531    1.482    0.049     0.676     4.286
 C4 #4      H23 #23       20    5     0      1.095    1.093    0.002     0.001     4.852
 C4 #4      H24 #24       20    5     0      1.095    1.093    0.002     0.002     4.852
 C5 #5      O6 #6         41   32     0      1.284    1.261    0.023     0.347     9.756
 C5 #5      O7 #7         41   32     0      1.263    1.261    0.002     0.004     9.756
 N8 #8      H25 #25       34   36     0      1.019    1.028   -0.009     0.038     6.163
 N8 #8      H26 #26       34   36     0      1.037    1.028    0.009     0.037     6.163
 N8 #8      H27 #27       34   36     0      1.051    1.028    0.023     0.225     6.163
 C9 #9      O10 #10       41   32     0      1.263    1.261    0.002     0.003     9.756
 C9 #9      O11 #11       41   32     0      1.277    1.261    0.016     0.167     9.756
 S12 #12    O13 #13       18   32     0      1.456    1.450    0.006     0.026    10.748
 S12 #12    O14 #14       18   32     0      1.456    1.450    0.006     0.026    10.748
 S12 #12    C15 #15       18   37     0      1.806    1.770    0.036     0.283     3.281
 C15 #15    C16 #16       37   37     0      1.397    1.374    0.023     0.211     5.573
 C15 #15    C20 #20       37   37     0      1.399    1.374    0.025     0.237     5.573
 C16 #16    C17 #17       37   37     0      1.394    1.374    0.020     0.162     5.573
 C16 #16    H28 #28       37    5     0      1.087    1.084    0.003     0.004     5.306
 C17 #17    C18 #18       37   37     0      1.396    1.374    0.022     0.190     5.573
 C17 #17    H29 #29       37    5     0      1.087    1.084    0.003     0.003     5.306
 C18 #18    C19 #19       37   37     0      1.396    1.374    0.022     0.187     5.573
 C18 #18    H30 #30       37    5     0      1.087    1.084    0.003     0.003     5.306
 C19 #19    C20 #20       37   37     0      1.395    1.374    0.021     0.165     5.573
 C19 #19    H31 #31       37    5     0      1.087    1.084    0.003     0.003     5.306
 C20 #20    H32 #32       37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     4.8787


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    20   20   20    4      86.245     90.294     -4.049      0.425      1.149
 C2   C1 #1      C5    20   20   41    0     112.241    114.408     -2.167      0.096      0.922
 C2   C1 #1      S12   20   20   18    0     119.386    113.480      5.906      0.738      1.007
 C4   C1 #1      C5    20   20   41    0     115.963    114.408      1.555      0.048      0.922
 C4   C1 #1      S12   20   20   18    0     118.065    113.480      4.585      0.449      1.007
 C5   C1 #1      S12   41   20   18    0     104.800    102.656      2.144      0.123      1.241
 C1   C2 #2      C3    20   20   20    4      87.187     90.294     -3.107      0.248      1.149
 C1   C2 #2      H21   20   20    5    0     114.655    113.940      0.715      0.006      0.564
 C1   C2 #2      H22   20   20    5    0     116.294    113.940      2.354      0.067      0.564
 C3   C2 #2      H21   20   20    5    0     114.650    113.940      0.710      0.006      0.564
 C3   C2 #2      H22   20   20    5    0     115.735    113.940      1.795      0.039      0.564
 H21  C2 #2      H22    5   20    5    0     107.564    109.107     -1.543      0.023      0.439
 C2   C3 #3      C4    20   20   20    4      86.667     90.294     -3.627      0.340      1.149
 C2   C3 #3      N8    20   20   34    0     113.580    111.143      2.437      0.137      1.069
 C2   C3 #3      C9    20   20   41    0     118.157    114.408      3.749      0.277      0.922
 C4   C3 #3      N8    20   20   34    0     111.970    111.143      0.827      0.016      1.069
 C4   C3 #3      C9    20   20   41    0     115.766    114.408      1.358      0.037      0.922
 N8   C3 #3      C9    34   20   41    0     109.234    111.943     -2.709      0.175      1.070
 C1   C4 #4      C3    20   20   20    4      86.958     90.294     -3.336      0.287      1.149
 C1   C4 #4      H23   20   20    5    0     117.004    113.940      3.064      0.114      0.564
 C1   C4 #4      H24   20   20    5    0     115.930    113.940      1.990      0.048      0.564
 C3   C4 #4      H23   20   20    5    0     116.597    113.940      2.657      0.086      0.564
 C3   C4 #4      H24   20   20    5    0     112.917    113.940     -1.023      0.013      0.564
 H23  C4 #4      H24    5   20    5    0     106.815    109.107     -2.292      0.051      0.439
 C1   C5 #5      O6    20   41   32    0     115.411    120.965     -5.554      0.766      1.090
 C1   C5 #5      O7    20   41   32    0     119.849    120.965     -1.116      0.030      1.090
 O6   C5 #5      O7    32   41   32    0     123.330    130.600     -7.270      1.438      1.181
 C3   N8 #8      H25   20   34   36    0     112.307    112.526     -0.219      0.001      0.665
 C3   N8 #8      H26   20   34   36    0     105.525    112.526     -7.001      0.749      0.665
 C3   N8 #8      H27   20   34   36    0     112.311    112.526     -0.215      0.001      0.665
 H25  N8 #8      H26   36   34   36    0     107.463    107.787     -0.324      0.001      0.578
 H25  N8 #8      H27   36   34   36    0     107.806    107.787      0.019      0.000      0.578
 H26  N8 #8      H27   36   34   36    0     111.358    107.787      3.571      0.158      0.578
 C3   C9 #9      O10   20   41   32    0     119.585    120.965     -1.380      0.046      1.090
 C3   C9 #9      O11   20   41   32    0     113.191    120.965     -7.774      1.522      1.090
 O10  C9 #9      O11   32   41   32    0     127.221    130.600     -3.379      0.303      1.181
 C1   S12 #12    O13   20   18   32    0     111.188    109.292      1.896      0.108      1.383
 C1   S12 #12    O14   20   18   32    0     111.271    109.292      1.979      0.117      1.383
 C1   S12 #12    C15   20   18   37    0     107.448    106.508      0.940      0.021      1.108
 O13  S12 #12    O14   32   18   32    0     119.606    120.924     -1.318      0.060      1.569
 O13  S12 #12    C15   32   18   37    0     102.780    105.280     -2.500      0.209      1.497
 O14  S12 #12    C15   32   18   37    0     103.161    105.280     -2.119      0.150      1.497
 S12  C15 #15    C16   18   37   37    0     119.443    113.991      5.452      0.645      1.029
 S12  C15 #15    C20   18   37   37    0     119.742    113.991      5.751      0.716      1.029
 C16  C15 #15    C20   37   37   37    0     120.798    119.977      0.821      0.010      0.669
 C15  C16 #16    C17   37   37   37    0     119.368    119.977     -0.609      0.005      0.669
 C15  C16 #16    H28   37   37    5    0     120.919    120.571      0.348      0.001      0.563
 C17  C16 #16    H28   37   37    5    0     119.711    120.571     -0.860      0.009      0.563
 C16  C17 #17    C18   37   37   37    0     120.105    119.977      0.128      0.000      0.669
 C16  C17 #17    H29   37   37    5    0     119.795    120.571     -0.776      0.007      0.563
 C18  C17 #17    H29   37   37    5    0     120.099    120.571     -0.472      0.003      0.563
 C17  C18 #18    C19   37   37   37    0     120.269    119.977      0.292      0.001      0.669
 C17  C18 #18    H30   37   37    5    0     119.780    120.571     -0.791      0.008      0.563
 C19  C18 #18    H30   37   37    5    0     119.951    120.571     -0.620      0.005      0.563
 C18  C19 #19    C20   37   37   37    0     120.032    119.977      0.055      0.000      0.669
 C18  C19 #19    H31   37   37    5    0     120.041    120.571     -0.530      0.003      0.563
 C20  C19 #19    H31   37   37    5    0     119.926    120.571     -0.645      0.005      0.563
 C15  C20 #20    C19   37   37   37    0     119.404    119.977     -0.573      0.005      0.669
 C15  C20 #20    H32   37   37    5    0     120.848    120.571      0.277      0.001      0.563
 C19  C20 #20    H32   37   37    5    0     119.747    120.571     -0.824      0.008      0.563

     TOTAL ANGLE STRAIN ENERGY =    10.9640


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    20   20   20    4      86.245     -4.049      0.032     -0.091      0.283
 C4   C1 #1      C2    20   20   20    4      86.245     -4.049      0.040     -0.114      0.283
 C2   C1 #1      C5    20   20   41    0     112.241     -2.167      0.032     -0.052      0.300
 C5   C1 #1      C2    41   20   20    0     112.241     -2.167      0.022     -0.035      0.300
 C2   C1 #1      S12   20   20   18    0     119.386      5.906      0.032      0.140      0.300
 S12  C1 #1      C2    18   20   20    0     119.386      5.906     -0.020     -0.149      0.500
 C4   C1 #1      C5    20   20   41    0     115.963      1.555      0.040      0.046      0.300
 C5   C1 #1      C4    41   20   20    0     115.963      1.555      0.022      0.025      0.300
 C4   C1 #1      S12   20   20   18    0     118.065      4.585      0.040      0.137      0.300
 S12  C1 #1      C4    18   20   20    0     118.065      4.585     -0.020     -0.116      0.500
 C5   C1 #1      S12   41   20   18    0     104.800      2.144      0.022      0.035      0.300
 S12  C1 #1      C5    18   20   41    0     104.800      2.144     -0.020     -0.054      0.500
 C1   C2 #2      C3    20   20   20    4      87.187     -3.107      0.032     -0.070      0.283
 C3   C2 #2      C1    20   20   20    4      87.187     -3.107      0.030     -0.067      0.283
 C1   C2 #2      H21   20   20    5    0     114.655      0.715      0.032      0.004      0.079
 H21  C2 #2      C1     5   20   20    0     114.655      0.715      0.002      0.000      0.101
 C1   C2 #2      H22   20   20    5    0     116.294      2.354      0.032      0.015      0.079
 H22  C2 #2      C1     5   20   20    0     116.294      2.354      0.002      0.001      0.101
 C3   C2 #2      H21   20   20    5    0     114.650      0.710      0.030      0.004      0.079
 H21  C2 #2      C3     5   20   20    0     114.650      0.710      0.002      0.000      0.101
 C3   C2 #2      H22   20   20    5    0     115.735      1.795      0.030      0.011      0.079
 H22  C2 #2      C3     5   20   20    0     115.735      1.795      0.002      0.001      0.101
 H21  C2 #2      H22    5   20    5    0     107.564     -1.543      0.002     -0.002      0.182
 H22  C2 #2      H21    5   20    5    0     107.564     -1.543      0.002     -0.001      0.182
 C2   C3 #3      C4    20   20   20    4      86.667     -3.627      0.030     -0.078      0.283
 C4   C3 #3      C2    20   20   20    4      86.667     -3.627      0.029     -0.074      0.283
 C2   C3 #3      N8    20   20   34    0     113.580      2.437      0.030      0.055      0.300
 N8   C3 #3      C2    34   20   20    0     113.580      2.437      0.046      0.084      0.300
 C2   C3 #3      C9    20   20   41    0     118.157      3.749      0.030      0.085      0.300
 C9   C3 #3      C2    41   20   20    0     118.157      3.749      0.049      0.139      0.300
 C4   C3 #3      N8    20   20   34    0     111.970      0.827      0.029      0.018      0.300
 N8   C3 #3      C4    34   20   20    0     111.970      0.827      0.046      0.029      0.300
 C4   C3 #3      C9    20   20   41    0     115.766      1.358      0.029      0.029      0.300
 C9   C3 #3      C4    41   20   20    0     115.766      1.358      0.049      0.050      0.300
 N8   C3 #3      C9    34   20   41    0     109.234     -2.709      0.046     -0.094      0.300
 C9   C3 #3      N8    41   20   34    0     109.234     -2.709      0.049     -0.100      0.300
 C1   C4 #4      C3    20   20   20    4      86.958     -3.336      0.040     -0.094      0.283
 C3   C4 #4      C1    20   20   20    4      86.958     -3.336      0.029     -0.068      0.283
 C1   C4 #4      H23   20   20    5    0     117.004      3.064      0.040      0.024      0.079
 H23  C4 #4      C1     5   20   20    0     117.004      3.064      0.002      0.001      0.101
 C1   C4 #4      H24   20   20    5    0     115.930      1.990      0.040      0.016      0.079
 H24  C4 #4      C1     5   20   20    0     115.930      1.990      0.002      0.001      0.101
 C3   C4 #4      H23   20   20    5    0     116.597      2.657      0.029      0.015      0.079
 H23  C4 #4      C3     5   20   20    0     116.597      2.657      0.002      0.001      0.101
 C3   C4 #4      H24   20   20    5    0     112.917     -1.023      0.029     -0.006      0.079
 H24  C4 #4      C3     5   20   20    0     112.917     -1.023      0.002     -0.001      0.101
 H23  C4 #4      H24    5   20    5    0     106.815     -2.292      0.002     -0.002      0.182
 H24  C4 #4      H23    5   20    5    0     106.815     -2.292      0.002     -0.002      0.182
 C1   C5 #5      O6    20   41   32    0     115.411     -5.554      0.022     -0.091      0.300
 O6   C5 #5      C1    32   41   20    0     115.411     -5.554      0.023     -0.095      0.300
 C1   C5 #5      O7    20   41   32    0     119.849     -1.116      0.022     -0.018      0.300
 O7   C5 #5      C1    32   41   20    0     119.849     -1.116      0.002     -0.002      0.300
 O6   C5 #5      O7    32   41   32    0     123.330     -7.270      0.023     -0.271      0.652
 O7   C5 #5      O6    32   41   32    0     123.330     -7.270      0.002     -0.028      0.652
 C3   N8 #8      H25   20   34   36    0     112.307     -0.219      0.046     -0.008      0.300
 H25  N8 #8      C3    36   34   20    0     112.307     -0.219     -0.009      0.001      0.100
 C3   N8 #8      H26   20   34   36    0     105.525     -7.001      0.046     -0.243      0.300
 H26  N8 #8      C3    36   34   20    0     105.525     -7.001      0.009     -0.016      0.100
 C3   N8 #8      H27   20   34   36    0     112.311     -0.215      0.046     -0.007      0.300
 H27  N8 #8      C3    36   34   20    0     112.311     -0.215      0.023     -0.001      0.100
 H25  N8 #8      H26   36   34   36    0     107.463     -0.324     -0.009      0.001      0.087
 H26  N8 #8      H25   36   34   36    0     107.463     -0.324      0.009     -0.001      0.087
 H25  N8 #8      H27   36   34   36    0     107.806      0.019     -0.009      0.000      0.087
 H27  N8 #8      H25   36   34   36    0     107.806      0.019      0.023      0.000      0.087
 H26  N8 #8      H27   36   34   36    0     111.358      3.571      0.009      0.007      0.087
 H27  N8 #8      H26   36   34   36    0     111.358      3.571      0.023      0.018      0.087
 C3   C9 #9      O10   20   41   32    0     119.585     -1.380      0.049     -0.051      0.300
 O10  C9 #9      C3    32   41   20    0     119.585     -1.380      0.002     -0.002      0.300
 C3   C9 #9      O11   20   41   32    0     113.191     -7.774      0.049     -0.288      0.300
 O11  C9 #9      C3    32   41   20    0     113.191     -7.774      0.016     -0.092      0.300
 O10  C9 #9      O11   32   41   32    0     127.221     -3.379      0.002     -0.011      0.652
 O11  C9 #9      O10   32   41   32    0     127.221     -3.379      0.016     -0.087      0.652
 C1   S12 #12    O13   20   18   32    0     111.188      1.896     -0.020     -0.029      0.300
 O13  S12 #12    C1    32   18   20    0     111.188      1.896      0.006      0.008      0.300
 C1   S12 #12    O14   20   18   32    0     111.271      1.979     -0.020     -0.030      0.300
 O14  S12 #12    C1    32   18   20    0     111.271      1.979      0.006      0.009      0.300
 C1   S12 #12    C15   20   18   37    0     107.448      0.940     -0.020     -0.014      0.300
 C15  S12 #12    C1    37   18   20    0     107.448      0.940      0.036      0.025      0.300
 O13  S12 #12    O14   32   18   32    0     119.606     -1.318      0.006     -0.008      0.404
 O14  S12 #12    O13   32   18   32    0     119.606     -1.318      0.006     -0.008      0.404
 O13  S12 #12    C15   32   18   37    0     102.780     -2.500      0.006     -0.011      0.300
 C15  S12 #12    O13   37   18   32    0     102.780     -2.500      0.036     -0.068      0.300
 O14  S12 #12    C15   32   18   37    0     103.161     -2.119      0.006     -0.009      0.300
 C15  S12 #12    O14   37   18   32    0     103.161     -2.119      0.036     -0.057      0.300
 S12  C15 #15    C16   18   37   37    0     119.443      5.452      0.036      0.246      0.500
 C16  C15 #15    S12   37   37   18    0     119.443      5.452      0.023      0.096      0.300
 S12  C15 #15    C20   18   37   37    0     119.742      5.751      0.036      0.259      0.500
 C20  C15 #15    S12   37   37   18    0     119.742      5.751      0.025      0.108      0.300
 C16  C15 #15    C20   37   37   37    0     120.798      0.821      0.023     -0.020     -0.411
 C20  C15 #15    C16   37   37   37    0     120.798      0.821      0.025     -0.021     -0.411
 C15  C16 #16    C17   37   37   37    0     119.368     -0.609      0.023      0.015     -0.411
 C17  C16 #16    C15   37   37   37    0     119.368     -0.609      0.020      0.013     -0.411
 C15  C16 #16    H28   37   37    5    0     120.919      0.348      0.023      0.005      0.250
 H28  C16 #16    C15    5   37   37    0     120.919      0.348      0.003      0.001      0.279
 C17  C16 #16    H28   37   37    5    0     119.711     -0.860      0.020     -0.011      0.250
 H28  C16 #16    C17    5   37   37    0     119.711     -0.860      0.003     -0.002      0.279
 C16  C17 #17    C18   37   37   37    0     120.105      0.128      0.020     -0.003     -0.411
 C18  C17 #17    C16   37   37   37    0     120.105      0.128      0.022     -0.003     -0.411
 C16  C17 #17    H29   37   37    5    0     119.795     -0.776      0.020     -0.010      0.250
 H29  C17 #17    C16    5   37   37    0     119.795     -0.776      0.003     -0.002      0.279
 C18  C17 #17    H29   37   37    5    0     120.099     -0.472      0.022     -0.007      0.250
 H29  C17 #17    C18    5   37   37    0     120.099     -0.472      0.003     -0.001      0.279
 C17  C18 #18    C19   37   37   37    0     120.269      0.292      0.022     -0.007     -0.411
 C19  C18 #18    C17   37   37   37    0     120.269      0.292      0.022     -0.007     -0.411
 C17  C18 #18    H30   37   37    5    0     119.780     -0.791      0.022     -0.011      0.250
 H30  C18 #18    C17    5   37   37    0     119.780     -0.791      0.003     -0.002      0.279
 C19  C18 #18    H30   37   37    5    0     119.951     -0.620      0.022     -0.009      0.250
 H30  C18 #18    C19    5   37   37    0     119.951     -0.620      0.003     -0.001      0.279
 C18  C19 #19    C20   37   37   37    0     120.032      0.055      0.022     -0.001     -0.411
 C20  C19 #19    C18   37   37   37    0     120.032      0.055      0.021     -0.001     -0.411
 C18  C19 #19    H31   37   37    5    0     120.041     -0.530      0.022     -0.007      0.250
 H31  C19 #19    C18    5   37   37    0     120.041     -0.530      0.003     -0.001      0.279
 C20  C19 #19    H31   37   37    5    0     119.926     -0.645      0.021     -0.008      0.250
 H31  C19 #19    C20    5   37   37    0     119.926     -0.645      0.003     -0.001      0.279
 C15  C20 #20    C19   37   37   37    0     119.404     -0.573      0.025      0.015     -0.411
 C19  C20 #20    C15   37   37   37    0     119.404     -0.573      0.021      0.012     -0.411
 C15  C20 #20    H32   37   37    5    0     120.848      0.277      0.025      0.004      0.250
 H32  C20 #20    C15    5   37   37    0     120.848      0.277      0.003      0.001      0.279
 C19  C20 #20    H32   37   37    5    0     119.747     -0.824      0.021     -0.011      0.250
 H32  C20 #20    C19    5   37   37    0     119.747     -0.824      0.003     -0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1499


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C5   O6   O7 #7         20 41 32 32        11.339       0.507      0.180
 C1   C5   O7   O6 #6         20 41 32 32       -11.815       0.551      0.180
 O6   C5   O7   C1 #1         32 41 32 20        12.272       0.594      0.180
 C3   C9   O10  O11 #11       20 41 32 32         0.573       0.001      0.180
 C3   C9   O11  O10 #10       20 41 32 32        -0.542       0.001      0.180
 O10  C9   O11  C3 #3         32 41 32 20         0.625       0.002      0.180
 S12  C15  C16  C20 #20       18 37 37 37        -1.262       0.001      0.035
 S12  C15  C20  C16 #16       18 37 37 37         1.266       0.001      0.035
 C16  C15  C20  S12 #12       37 37 37 18        -1.280       0.001      0.035
 C15  C16  C17  H28 #28       37 37 37  5        -0.348       0.000      0.015
 C15  C16  H28  C17 #17       37 37  5 37         0.354       0.000      0.015
 C17  C16  H28  C15 #15       37 37  5 37        -0.350       0.000      0.015
 C16  C17  C18  H29 #29       37 37 37  5        -0.347       0.000      0.015
 C16  C17  H29  C18 #18       37 37  5 37         0.346       0.000      0.015
 C18  C17  H29  C16 #16       37 37  5 37        -0.347       0.000      0.015
 C17  C18  C19  H30 #30       37 37 37  5        -0.062       0.000      0.015
 C17  C18  H30  C19 #19       37 37  5 37         0.062       0.000      0.015
 C19  C18  H30  C17 #17       37 37  5 37        -0.062       0.000      0.015
 C18  C19  C20  H31 #31       37 37 37  5        -0.157       0.000      0.015
 C18  C19  H31  C20 #20       37 37  5 37         0.157       0.000      0.015
 C20  C19  H31  C18 #18       37 37  5 37        -0.156       0.000      0.015
 C15  C20  C19  H32 #32       37 37 37  5         0.216       0.000      0.015
 C15  C20  H32  C19 #19       37 37  5 37        -0.219       0.000      0.015
 C19  C20  H32  C15 #15       37 37  5 37         0.217       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.6605


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       20  20  20  20     4     -26.851     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      N8       20  20  20  34     0      85.699     0.078   0.000   0.000   0.200
 C1   C2 #2      C3 #3      C9       20  20  20  41     0    -144.413     0.129   0.000   0.000   0.200
 C1   C4 #4      C3 #3      C2       20  20  20  20     4      26.709     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      N8       20  20  20  34     0     -87.407     0.086   0.000   0.000   0.200
 C1   C4 #4      C3 #3      C9       20  20  20  41     0     146.495     0.118   0.000   0.000   0.200
 C1   S12 #12    C15 #15    C16      20  18  37  37     0      82.887    -1.277   0.000  -1.200  -0.300
 C1   S12 #12    C15 #15    C20      20  18  37  37     0     -98.567    -1.388   0.000  -1.200  -0.300
 C2   C1 #1      C4 #4      C3       20  20  20  20     4     -26.696     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      H23      20  20  20   5     0    -145.128     0.187  -0.057   0.000   0.307
 C2   C1 #1      C4 #4      H24      20  20  20   5     0      87.368     0.103  -0.057   0.000   0.307
 C2   C1 #1      C5 #5      O6       20  20  41  32     0      95.385     0.000   0.000   0.000   0.000
 C2   C1 #1      C5 #5      O7       20  20  41  32     0     -71.513     0.000   0.000   0.000   0.000
 C2   C1 #1      S12 #12    O13      20  20  18  32     0      39.729     0.029   0.000   0.000   0.112
 C2   C1 #1      S12 #12    O14      20  20  18  32     0     175.742     0.001   0.000   0.000   0.112
 C2   C1 #1      S12 #12    C15      20  20  18  37     0     -72.019     0.011   0.000   0.000   0.112
 C2   C3 #3      C4 #4      H23      20  20  20   5     0     145.518     0.184  -0.057   0.000   0.307
 C2   C3 #3      C4 #4      H24      20  20  20   5     0     -90.224     0.127  -0.057   0.000   0.307
 C2   C3 #3      N8 #8      H25      20  20  34  36     0      43.159     0.036   0.000   0.000   0.198
 C2   C3 #3      N8 #8      H26      20  20  34  36     0     159.943     0.050   0.000   0.000   0.198
 C2   C3 #3      N8 #8      H27      20  20  34  36     0     -78.553     0.043   0.000   0.000   0.198
 C2   C3 #3      C9 #9      O10      20  20  41  32     0      35.877     0.000   0.000   0.000   0.000
 C2   C3 #3      C9 #9      O11      20  20  41  32     0    -143.499     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C4       20  20  20  20     4      26.664     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C5       20  20  20  41     0     -89.898     0.099   0.000   0.000   0.200
 C3   C2 #2      C1 #1      S12      20  20  20  18     0     146.939     0.116   0.000   0.000   0.200
 C3   C4 #4      C1 #1      C5       20  20  20  41     0      86.255     0.081   0.000   0.000   0.200
 C3   C4 #4      C1 #1      S12      20  20  20  18     0    -148.182     0.110   0.000   0.000   0.200
 C4   C1 #1      C2 #2      H21      20  20  20   5     0     -89.243     0.119  -0.057   0.000   0.307
 C4   C1 #1      C2 #2      H22      20  20  20   5     0     144.091     0.195  -0.057   0.000   0.307
 C4   C1 #1      C5 #5      O6       20  20  41  32     0      -1.532     0.000   0.000   0.000   0.000
 C4   C1 #1      C5 #5      O7       20  20  41  32     0    -168.430     0.000   0.000   0.000   0.000
 C4   C1 #1      S12 #12    O13      20  20  18  32     0     142.149     0.078   0.000   0.000   0.112
 C4   C1 #1      S12 #12    O14      20  20  18  32     0     -81.838     0.033   0.000   0.000   0.112
 C4   C1 #1      S12 #12    C15      20  20  18  37     0      30.401     0.055   0.000   0.000   0.112
 C4   C3 #3      C2 #2      H21      20  20  20   5     0      89.060     0.117  -0.057   0.000   0.307
 C4   C3 #3      C2 #2      H22      20  20  20   5     0    -144.798     0.190  -0.057   0.000   0.307
 C4   C3 #3      N8 #8      H25      20  20  34  36     0     139.341     0.151   0.000   0.000   0.198
 C4   C3 #3      N8 #8      H26      20  20  34  36     0    -103.876     0.165   0.000   0.000   0.198
 C4   C3 #3      N8 #8      H27      20  20  34  36     0      17.629     0.159   0.000   0.000   0.198
 C4   C3 #3      C9 #9      O10      20  20  41  32     0     -64.791     0.000   0.000   0.000   0.000
 C4   C3 #3      C9 #9      O11      20  20  41  32     0     115.832     0.000   0.000   0.000   0.000
 C5   C1 #1      C2 #2      H21      41  20  20   5     0     154.195     0.078   0.000   0.000   0.200
 C5   C1 #1      C2 #2      H22      41  20  20   5     0      27.529     0.113   0.000   0.000   0.200
 C5   C1 #1      C4 #4      H23      41  20  20   5     0     -32.177     0.089   0.000   0.000   0.200
 C5   C1 #1      C4 #4      H24      41  20  20   5     0    -159.681     0.051   0.000   0.000   0.200
 C5   C1 #1      S12 #12    O13      41  20  18  32     0     -87.005     0.047   0.000   0.000   0.112
 C5   C1 #1      S12 #12    O14      41  20  18  32     0      49.008     0.009   0.000   0.000   0.112
 C5   C1 #1      S12 #12    C15      41  20  18  37     0     161.247     0.025   0.000   0.000   0.112
 O6   C5 #5      C1 #1      S12      32  41  20  18     0    -133.591     0.000   0.000   0.000   0.000
 O7   C5 #5      C1 #1      S12      32  41  20  18     0      59.511     0.000   0.000   0.000   0.000
 N8   C3 #3      C2 #2      H21      34  20  20   5     0    -158.390     0.057   0.000   0.000   0.200
 N8   C3 #3      C2 #2      H22      34  20  20   5     0     -32.248     0.088   0.000   0.000   0.200
 N8   C3 #3      C4 #4      H23      34  20  20   5     0      31.401     0.093   0.000   0.000   0.200
 N8   C3 #3      C4 #4      H24      34  20  20   5     0     155.660     0.071   0.000   0.000   0.200
 N8   C3 #3      C9 #9      O10      34  20  41  32     0     167.735     0.000   0.000   0.000   0.000
 N8   C3 #3      C9 #9      O11      34  20  41  32     0     -11.642     0.000   0.000   0.000   0.000
 C9   C3 #3      C2 #2      H21      41  20  20   5     0     -28.502     0.108   0.000   0.000   0.200
 C9   C3 #3      C2 #2      H22      41  20  20   5     0      97.640     0.139   0.000   0.000   0.200
 C9   C3 #3      C4 #4      H23      41  20  20   5     0     -94.696     0.124   0.000   0.000   0.200
 C9   C3 #3      C4 #4      H24      41  20  20   5     0      29.562     0.102   0.000   0.000   0.200
 C9   C3 #3      N8 #8      H25      41  20  34  36     0     -91.076     0.105   0.000   0.000   0.198
 C9   C3 #3      N8 #8      H26      41  20  34  36     0      25.708     0.121   0.000   0.000   0.198
 C9   C3 #3      N8 #8      H27      41  20  34  36     0     147.213     0.113   0.000   0.000   0.198
 S12  C1 #1      C2 #2      H21      18  20  20   5     0      31.032     0.095   0.000   0.000   0.200
 S12  C1 #1      C2 #2      H22      18  20  20   5     0     -95.635     0.129   0.000   0.000   0.200
 S12  C1 #1      C4 #4      H23      18  20  20   5     0      93.386     0.118   0.000   0.000   0.200
 S12  C1 #1      C4 #4      H24      18  20  20   5     0     -34.117     0.079   0.000   0.000   0.200
 S12  C15 #15    C16 #16    C17      18  37  37  37     0    -179.674     0.000   0.000   7.000   0.000
 S12  C15 #15    C16 #16    H28      18  37  37   5     0      -0.080     0.000   0.000   7.000   0.000
 S12  C15 #15    C20 #20    C19      18  37  37  37     0     179.901     0.000   0.000   7.000   0.000
 S12  C15 #15    C20 #20    H32      18  37  37   5     0       0.153     0.000   0.000   7.000   0.000
 O13  S12 #12    C15 #15    C16      32  18  37  37     0     -34.486    -0.701  -0.173  -0.965  -0.610
 O13  S12 #12    C15 #15    C20      32  18  37  37     0     144.060    -0.747  -0.173  -0.965  -0.610
 O14  S12 #12    C15 #15    C16      32  18  37  37     0    -159.466    -0.284  -0.173  -0.965  -0.610
 O14  S12 #12    C15 #15    C20      32  18  37  37     0      19.080    -0.741  -0.173  -0.965  -0.610
 C15  C16 #16    C17 #17    C18      37  37  37  37     0      -0.863     0.002   0.000   7.000   0.000
 C15  C16 #16    C17 #17    H29      37  37  37   5     0     178.737     0.003   0.000   7.000   0.000
 C15  C20 #20    C19 #19    C18      37  37  37  37     0       0.415     0.000   0.000   7.000   0.000
 C15  C20 #20    C19 #19    H31      37  37  37   5     0    -179.404     0.001   0.000   7.000   0.000
 C16  C15 #15    C20 #20    C19      37  37  37  37     0      -1.573     0.005   0.000   7.000   0.000
 C16  C15 #15    C20 #20    H32      37  37  37   5     0     178.679     0.004   0.000   7.000   0.000
 C16  C17 #17    C18 #18    C19      37  37  37  37     0      -0.274     0.000   0.000   7.000   0.000
 C16  C17 #17    C18 #18    H30      37  37  37   5     0     179.654     0.000   0.000   7.000   0.000
 C17  C16 #16    C15 #15    C20      37  37  37  37     0       1.796     0.007   0.000   7.000   0.000
 C17  C18 #18    C19 #19    C20      37  37  37  37     0       0.500     0.001   0.000   7.000   0.000
 C17  C18 #18    C19 #19    H31      37  37  37   5     0    -179.681     0.000   0.000   7.000   0.000
 C18  C17 #17    C16 #16    H28      37  37  37   5     0     179.538     0.000   0.000   7.000   0.000
 C18  C19 #19    C20 #20    H32      37  37  37   5     0    -179.833     0.000   0.000   7.000   0.000
 C19  C18 #18    C17 #17    H29      37  37  37   5     0    -179.873     0.000   0.000   7.000   0.000
 C20  C15 #15    C16 #16    H28      37  37  37   5     0    -178.611     0.004   0.000   7.000   0.000
 C20  C19 #19    C18 #18    H30      37  37  37   5     0    -179.428     0.001   0.000   7.000   0.000
 H28  C16 #16    C17 #17    H29       5  37  37   5     0      -0.861     0.002   0.000   7.000   0.000
 H29  C17 #17    C18 #18    H30       5  37  37   5     0       0.055     0.000   0.000   7.000   0.000
 H30  C18 #18    C19 #19    H31       5  37  37   5     0       0.391     0.000   0.000   7.000   0.000
 H31  C19 #19    C20 #20    H32       5  37  37   5     0       0.347     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.3064


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -71.383    40.124    86.361   -46.237  -107.598    -3.909

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C3 #3       2.924    1.294    2.261   -0.967   29.251  3.961  0.068 
 O6 #6      C2 #2       3.275    0.063    0.423   -0.360    0.000  3.795  0.069 
 O6 #6      C3 #3       3.030    0.425    1.021   -0.596  -38.916  3.795  0.069 
 O6 #6      C4 #4       2.751    1.640    2.745   -1.104    0.000  3.795  0.069 
 O7 #7      C2 #2       3.112    0.258    0.758   -0.501    0.000  3.795  0.069 
 O7 #7      C3 #3       3.875   -0.068    0.053   -0.120  -30.534  3.795  0.069 
 O7 #7      C4 #4       3.761   -0.069    0.077   -0.146    0.000  3.795  0.069 
 N8 #8      C1 #1       2.888    1.344    2.344   -1.000   -1.951  3.914  0.070 
 N8 #8      C5 #5       2.880    1.495    2.551   -1.056  -81.154  3.938  0.070 
 N8 #8      O6 #6       2.485    4.646    6.748   -2.102   96.900  3.767  0.072 
 N8 #8      O7 #7       3.748   -0.072    0.077   -0.149   64.678  3.767  0.072 
 C9 #9      C1 #1       3.537   -0.006    0.277   -0.284    1.693  3.961  0.068 
 C9 #9      C5 #5       4.454   -0.049    0.016   -0.065   55.933  3.984  0.068 
 O10 #10    C1 #1       3.981   -0.064    0.037   -0.101   -2.076  3.795  0.069 
 O10 #10    C2 #2       2.999    0.504    1.139   -0.636    0.000  3.795  0.069 
 O10 #10    C4 #4       3.141    0.212    0.683   -0.471    0.000  3.795  0.069 
 O10 #10    N8 #8       3.648   -0.070    0.108   -0.178   49.825  3.767  0.072 
 O11 #11    C2 #2       3.676   -0.067    0.104   -0.170    0.000  3.795  0.069 
 O11 #11    C4 #4       3.480   -0.039    0.204   -0.243    0.000  3.795  0.069 
 O11 #11    N8 #8       2.556    3.535    5.296   -1.761   70.712  3.767  0.072 
 S12 #12    C3 #3       3.776   -0.120    0.252   -0.372   31.583  3.968  0.135 
 S12 #12    O6 #6       3.637   -0.119    0.261   -0.380  -73.553  3.830  0.136 
 S12 #12    O7 #7       2.978    1.273    2.658   -1.385  -89.560  3.830  0.136 
 S12 #12    N8 #8       4.647   -0.078    0.016   -0.094  -70.318  3.945  0.138 
 O13 #13    C2 #2       3.187    0.151    0.581   -0.430    0.000  3.795  0.069 
 O13 #13    C4 #4       3.981   -0.064    0.037   -0.101    0.000  3.795  0.069 
 O13 #13    C5 #5       3.298    0.063    0.420   -0.357  -42.110  3.823  0.068 
 O13 #13    O7 #7       3.159    0.040    0.411   -0.371   60.543  3.620  0.076 
 O14 #14    C2 #2       4.083   -0.059    0.027   -0.085    0.000  3.795  0.069 
 O14 #14    C4 #4       3.516   -0.047    0.180   -0.227    0.000  3.795  0.069 
 O14 #14    C5 #5       2.917    0.843    1.632   -0.788  -47.529  3.823  0.068 
 O14 #14    O6 #6       3.700   -0.075    0.058   -0.132   51.807  3.620  0.076 
 O14 #14    O7 #7       3.297   -0.035    0.246   -0.281   58.046  3.620  0.076 
 C15 #15    C2 #2       3.573    0.025    0.339   -0.313    0.000  4.075  0.067 
 C15 #15    C3 #3       4.239   -0.063    0.040   -0.103   -0.279  4.075  0.067 
 C15 #15    C4 #4       3.162    0.644    1.332   -0.689    0.000  4.075  0.067 
 C15 #15    C5 #5       4.128   -0.067    0.060   -0.127   -0.467  4.095  0.067 
 C16 #16    C1 #1       3.594    0.014    0.315   -0.301   -0.287  4.075  0.067 
 C16 #16    C2 #2       3.716   -0.032    0.211   -0.243    0.000  4.075  0.067 
 C16 #16    C3 #3       4.537   -0.049    0.016   -0.066   -4.355  4.075  0.067 
 C16 #16    C4 #4       3.842   -0.056    0.140   -0.195    0.000  4.075  0.067 
 C16 #16    O10 #10     4.365   -0.050    0.018   -0.067   10.154  3.955  0.064 
 C16 #16    O13 #13     2.928    1.186    2.088   -0.901    8.155  3.955  0.064 
 C16 #16    O14 #14     3.834   -0.062    0.096   -0.158    6.252  3.955  0.064 
 C17 #17    S12 #12     4.073   -0.133    0.145   -0.279  -10.964  4.100  0.133 
 C17 #17    O13 #13     4.287   -0.053    0.023   -0.076    7.465  3.955  0.064 
 C18 #18    S12 #12     4.586   -0.097    0.031   -0.128  -13.000  4.100  0.133 
 C18 #18    C15 #15     2.780    4.164    6.079   -1.914    0.119  4.193  0.068 
 C19 #19    C4 #4       4.587   -0.047    0.014   -0.061    0.000  4.075  0.067 
 C19 #19    S12 #12     4.077   -0.133    0.143   -0.277  -10.953  4.100  0.133 
 C19 #19    O14 #14     4.254   -0.055    0.025   -0.080    7.523  3.955  0.064 
 C19 #19    C16 #16     2.799    3.897    5.730   -1.833    1.967  4.193  0.068 
 C20 #20    C1 #1       3.751   -0.040    0.188   -0.229   -0.275  4.075  0.067 
 C20 #20    C2 #2       4.663   -0.043    0.011   -0.055    0.000  4.075  0.067 
 C20 #20    C4 #4       3.638   -0.006    0.273   -0.279    0.000  4.075  0.067 
 C20 #20    O13 #13     3.774   -0.058    0.116   -0.175    6.349  3.955  0.064 
 C20 #20    O14 #14     2.872    1.503    2.522   -1.020    8.311  3.955  0.064 
 C20 #20    C17 #17     2.798    3.917    5.756   -1.839    1.968  4.193  0.068 
 H21 #21    C4 #4       2.654    0.541    0.944   -0.402    0.000  3.599  0.028 
 H21 #21    C5 #5       3.478   -0.025    0.048   -0.073    0.000  3.633  0.027 
 H21 #21    N8 #8       3.506   -0.030    0.037   -0.066    0.000  3.563  0.030 
 H21 #21    C9 #9       2.817    0.269    0.555   -0.286    0.000  3.633  0.027 
 H21 #21    O10 #10     2.675    0.231    0.538   -0.307    0.000  3.368  0.034 
 H21 #21    S12 #12     3.002    0.184    0.566   -0.382    0.000  3.643  0.054 
 H21 #21    O13 #13     3.097   -0.020    0.099   -0.119    0.000  3.368  0.034 
 H21 #21    C15 #15     3.232    0.035    0.175   -0.139    0.000  3.793  0.025 
 H21 #21    C16 #16     2.983    0.194    0.428   -0.234    0.000  3.793  0.025 
 H21 #21    C17 #17     4.045   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H22 #22    C4 #4       3.107    0.025    0.172   -0.146    0.000  3.599  0.028 
 H22 #22    C5 #5       2.702    0.478    0.851   -0.373    0.000  3.633  0.027 
 H22 #22    O6 #6       3.478   -0.033    0.023   -0.056    0.000  3.368  0.034 
 H22 #22    O7 #7       2.874    0.047    0.241   -0.193    0.000  3.368  0.034 
 H22 #22    N8 #8       2.741    0.327    0.652   -0.325    0.000  3.563  0.030 
 H22 #22    C9 #9       3.276   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H22 #22    S12 #12     3.472   -0.049    0.100   -0.148    0.000  3.643  0.054 
 H22 #22    O13 #13     3.444   -0.034    0.026   -0.060    0.000  3.368  0.034 
 H23 #23    C2 #2       3.114    0.023    0.167   -0.144    0.000  3.599  0.028 
 H23 #23    C5 #5       2.820    0.265    0.549   -0.284    0.000  3.633  0.027 
 H23 #23    O6 #6       2.515    0.567    1.023   -0.456    0.000  3.368  0.034 
 H23 #23    N8 #8       2.716    0.371    0.716   -0.345    0.000  3.563  0.030 
 H23 #23    C9 #9       3.229    0.000    0.119   -0.118    0.000  3.633  0.027 
 H23 #23    S12 #12     3.449   -0.047    0.108   -0.155    0.000  3.643  0.054 
 H23 #23    O14 #14     3.694   -0.027    0.010   -0.038    0.000  3.368  0.034 
 H23 #23    C15 #15     3.813   -0.025    0.023   -0.047    0.000  3.793  0.025 
 H23 #23    C20 #20     3.955   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H24 #24    C2 #2       2.649    0.555    0.962   -0.408    0.000  3.599  0.028 
 H24 #24    C5 #5       3.550   -0.027    0.037   -0.064    0.000  3.633  0.027 
 H24 #24    N8 #8       3.466   -0.029    0.042   -0.071    0.000  3.563  0.030 
 H24 #24    C9 #9       2.740    0.398    0.740   -0.342    0.000  3.633  0.027 
 H24 #24    O10 #10     2.843    0.065    0.273   -0.207    0.000  3.368  0.034 
 H24 #24    S12 #12     3.017    0.165    0.535   -0.370    0.000  3.643  0.054 
 H24 #24    C15 #15     2.658    0.859    1.348   -0.488    0.000  3.793  0.025 
 H24 #24    C16 #16     3.199    0.048    0.197   -0.149    0.000  3.793  0.025 
 H24 #24    C17 #17     3.873   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H24 #24    C19 #19     3.702   -0.024    0.033   -0.058    0.000  3.793  0.025 
 H24 #24    C20 #20     2.984    0.193    0.426   -0.233    0.000  3.793  0.025 
 H24 #24    H21 #21     2.732   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H25 #25    C1 #1       3.315   -0.033    0.028   -0.061    1.244  3.276  0.033 
 H25 #25    C2 #2       2.700    0.112    0.344   -0.233    0.000  3.276  0.033 
 H25 #25    C4 #4       3.339   -0.032    0.026   -0.058    0.000  3.276  0.033 
 H25 #25    C5 #5       3.125   -0.028    0.065   -0.093   40.994  3.299  0.033 
 H25 #25    C9 #9       2.962   -0.007    0.125   -0.132   32.405  3.299  0.033 
 H25 #25    H22 #22     2.461    0.005    0.101   -0.096    0.000  2.792  0.021 
 H26 #26    C2 #2       3.391   -0.032    0.021   -0.053    0.000  3.276  0.033 
 H26 #26    C4 #4       3.060   -0.025    0.078   -0.103    0.000  3.276  0.033 
 H26 #26    C9 #9       2.392    0.778    1.302   -0.524   39.979  3.299  0.033 
 H26 #26    O11 #11     1.967    0.141    0.316   -0.175  -66.693  2.494  0.019 
 H27 #27    C1 #1       2.745    0.076    0.285   -0.209    1.497  3.276  0.033 
 H27 #27    C2 #2       2.969   -0.013    0.113   -0.125    0.000  3.276  0.033 
 H27 #27    C4 #4       2.556    0.294    0.624   -0.330    0.000  3.276  0.033 
 H27 #27    C5 #5       2.311    1.149    1.802   -0.652   55.130  3.299  0.033 
 H27 #27    O6 #6       1.557    1.983    2.756   -0.772  -83.706  2.494  0.019 
 H27 #27    C9 #9       3.347   -0.032    0.027   -0.060   28.734  3.299  0.033 
 H27 #27    H23 #23     2.425    0.014    0.120   -0.106    0.000  2.792  0.021 
 H28 #28    C1 #1       3.571   -0.028    0.031   -0.059    0.385  3.599  0.028 
 H28 #28    C2 #2       3.347   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H28 #28    S12 #12     2.915    0.321    0.782   -0.461   15.246  3.643  0.054 
 H28 #28    O13 #13     2.611    0.338    0.697   -0.359  -12.167  3.368  0.034 
 H28 #28    C18 #18     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H28 #28    C19 #19     3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H28 #28    C20 #20     3.420   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H28 #28    H21 #21     2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H29 #29    C15 #15     3.396   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H29 #29    C19 #19     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H29 #29    C20 #20     3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H29 #29    H28 #28     2.474    0.058    0.199   -0.142    2.221  2.970  0.022 
 H30 #30    C15 #15     3.867   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H30 #30    C16 #16     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H30 #30    C20 #20     3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H30 #30    H29 #29     2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H31 #31    C15 #15     3.399   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H31 #31    C16 #16     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H31 #31    C17 #17     3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H31 #31    H30 #30     2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H32 #32    C1 #1       3.845   -0.024    0.012   -0.036    0.358  3.599  0.028 
 H32 #32    C4 #4       3.730   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H32 #32    S12 #12     2.922    0.308    0.762   -0.454   15.209  3.643  0.054 
 H32 #32    O14 #14     2.484    0.664    1.158   -0.494  -12.776  3.368  0.034 
 H32 #32    C16 #16     3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H32 #32    C17 #17     3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H32 #32    C18 #18     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H32 #32    H31 #31     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEHPUE
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    S3 #3        15    O1 #4         7
 O2 #5         7    O3 #6         7    O4 #7         7    N1 #8        10
 N2 #9        10    N3 #10       10    N4 #11       10    C1 #12        3
 C2 #13        3    C3 #14        3    C4 #15        3    H1 #16       28
 H2 #17       28    H3 #18       28    H4 #19       28    H5 #20       28
 H6 #21       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      S3 #3       S      O1 #4       O=CN
 O2 #5       O=CN   O3 #6       O=CN   O4 #7       O=CN   N1 #8       NC=O
 N2 #9       NC=O   N3 #10      NC=O   N4 #11      NC=O   C1 #12      C=ON
 C2 #13      C=ON   C3 #14      C=ON   C4 #15      C=ON   H1 #16      HNCO
 H2 #17      HNCO   H3 #18      HNCO   H4 #19      HNCO   H5 #20      HNCO
 H6 #21      HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.008    S2 #2      0.000    S3 #3      0.008    O1 #4     -0.570
 O2 #5     -0.570    O3 #6     -0.570    O4 #7     -0.570    N1 #8     -0.438
 N2 #9     -0.800    N3 #10    -0.438    N4 #11    -0.800    C1 #12     0.630
 C2 #13     0.630    C3 #14     0.630    C4 #15     0.630    H1 #16     0.370
 H2 #17     0.370    H3 #18     0.370    H4 #19     0.370    H5 #20     0.370
 H6 #21     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    O1 #4      0.000
 O2 #5      0.000    O3 #6      0.000    O4 #7      0.000    N1 #8      0.000
 N2 #9      0.000    N3 #10     0.000    N4 #11     0.000    C1 #12     0.000
 C2 #13     0.000    C3 #14     0.000    C4 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.98179
 
 Bond Stretching          1.78436
 Angle Bending            3.76474
 Out-of-Plane Bending    -0.48419
 Stretch-Bend             0.44763
 Bond Torsion
     Rotatable Bonds    -13.20358
     Ring Bonds           0.00000
     Total Torsion      -13.20358
 Nonbonded
     vdW Repulsion       29.71644
     vdW Attraction     -19.41507
     Net vdW             10.30138
 Electrostatic           10.37145
 
     RMS gradient =  2.02E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S2 #2         15   15     0      2.056    2.050    0.006     0.006     2.531
 S1 #1      N1 #8         15   10     0      1.687    1.686    0.001     0.000     3.593
 S2 #2      S3 #3         15   15     0      2.055    2.050    0.005     0.005     2.531
 S3 #3      N3 #10        15   10     0      1.685    1.686   -0.001     0.000     3.593
 O1 #4      C1 #12         7    3     0      1.224    1.222    0.002     0.005    12.950
 O2 #5      C2 #13         7    3     0      1.222    1.222    0.000     0.000    12.950
 O3 #6      C3 #14         7    3     0      1.225    1.222    0.003     0.006    12.950
 O4 #7      C4 #15         7    3     0      1.223    1.222    0.001     0.000    12.950
 N1 #8      C1 #12        10    3     0      1.375    1.369    0.006     0.016     5.829
 N1 #8      H1 #16        10   28     0      1.017    1.015    0.002     0.002     6.663
 N2 #9      C2 #13        10    3     0      1.366    1.369   -0.003     0.003     5.829
 N2 #9      H2 #17        10   28     0      1.023    1.015    0.008     0.028     6.663
 N2 #9      H3 #18        10   28     0      1.009    1.015   -0.006     0.016     6.663
 N3 #10     C3 #14        10    3     0      1.373    1.369    0.004     0.007     5.829
 N3 #10     H4 #19        10   28     0      1.024    1.015    0.009     0.034     6.663
 N4 #11     C4 #15        10    3     0      1.368    1.369   -0.001     0.000     5.829
 N4 #11     H5 #20        10   28     0      1.016    1.015    0.001     0.000     6.663
 N4 #11     H6 #21        10   28     0      1.009    1.015   -0.006     0.016     6.663
 C1 #12     C2 #13         3    3     1      1.540    1.489    0.051     0.743     4.418
 C3 #14     C4 #15         3    3     1      1.545    1.489    0.056     0.898     4.418

      TOTAL BOND STRAIN ENERGY =     1.7844


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      N1    15   15   10    0     104.691    103.715      0.976      0.029      1.415
 S1   S2 #2      S3    15   15   15    0     105.872    104.893      0.979      0.029      1.413
 S2   S3 #3      N3    15   15   10    0     104.177    103.715      0.462      0.007      1.415
 S1   N1 #8      C1    15   10    3    0     123.086    118.969      4.117      0.388      1.076
 S1   N1 #8      H1    15   10   28    0     119.664    119.033      0.631      0.005      0.614
 C1   N1 #8      H1     3   10   28    0     117.179    120.277     -3.098      0.124      0.575
 C2   N2 #9      H2     3   10   28    0     119.325    120.277     -0.952      0.011      0.575
 C2   N2 #9      H3     3   10   28    0     118.942    120.277     -1.335      0.023      0.575
 H2   N2 #9      H3    28   10   28    0     118.050    115.630      2.420      0.055      0.435
 S3   N3 #10     C3    15   10    3    0     122.851    118.969      3.882      0.346      1.076
 S3   N3 #10     H4    15   10   28    0     118.196    119.033     -0.837      0.009      0.614
 C3   N3 #10     H4     3   10   28    0     118.758    120.277     -1.519      0.029      0.575
 C4   N4 #11     H5     3   10   28    0     119.213    120.277     -1.064      0.014      0.575
 C4   N4 #11     H6     3   10   28    0     120.088    120.277     -0.189      0.000      0.575
 H5   N4 #11     H6    28   10   28    0     119.822    115.630      4.192      0.163      0.435
 O1   C1 #12     N1     7    3   10    0     127.612    127.152      0.460      0.004      0.907
 O1   C1 #12     C2     7    3    3    1     120.194    117.024      3.170      0.198      0.919
 N1   C1 #12     C2    10    3    3    1     112.133    110.421      1.712      0.072      1.129
 O2   C2 #13     N2     7    3   10    0     124.442    127.152     -2.710      0.149      0.907
 O2   C2 #13     C1     7    3    3    1     120.224    117.024      3.200      0.202      0.919
 N2   C2 #13     C1    10    3    3    1     115.268    110.421      4.847      0.562      1.129
 O3   C3 #14     N3     7    3   10    0     128.220    127.152      1.068      0.023      0.907
 O3   C3 #14     C4     7    3    3    1     118.849    117.024      1.825      0.066      0.919
 N3   C3 #14     C4    10    3    3    1     112.931    110.421      2.510      0.153      1.129
 O4   C4 #15     N4     7    3   10    0     123.648    127.152     -3.504      0.250      0.907
 O4   C4 #15     C3     7    3    3    1     121.995    117.024      4.971      0.481      0.919
 N4   C4 #15     C3    10    3    3    1     114.352    110.421      3.931      0.372      1.129

     TOTAL ANGLE STRAIN ENERGY =     3.7647


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      N1    15   15   10    0     104.691      0.976      0.006      0.004      0.250
 N1   S1 #1      S2    10   15   15    0     104.691      0.976      0.001      0.001      0.250
 S1   S2 #2      S3    15   15   15    0     105.872      0.979      0.006      0.004      0.250
 S3   S2 #2      S1    15   15   15    0     105.872      0.979      0.005      0.003      0.250
 S2   S3 #3      N3    15   15   10    0     104.177      0.462      0.005      0.001      0.250
 N3   S3 #3      S2    10   15   15    0     104.177      0.462     -0.001      0.000      0.250
 S1   N1 #8      C1    15   10    3    0     123.086      4.117      0.001      0.006      0.500
 C1   N1 #8      S1     3   10   15    0     123.086      4.117      0.006      0.019      0.300
 S1   N1 #8      H1    15   10   28    0     119.664      0.631      0.001      0.001      0.350
 H1   N1 #8      S1    28   10   15    0     119.664      0.631      0.002      0.000      0.050
 C1   N1 #8      H1     3   10   28    0     117.179     -3.098      0.006     -0.007      0.137
 H1   N1 #8      C1    28   10    3    0     117.179     -3.098      0.002     -0.001      0.066
 C2   N2 #9      H2     3   10   28    0     119.325     -0.952     -0.003      0.001      0.137
 H2   N2 #9      C2    28   10    3    0     119.325     -0.952      0.008     -0.001      0.066
 C2   N2 #9      H3     3   10   28    0     118.942     -1.335     -0.003      0.001      0.137
 H3   N2 #9      C2    28   10    3    0     118.942     -1.335     -0.006      0.001      0.066
 H2   N2 #9      H3    28   10   28    0     118.050      2.420      0.008      0.004      0.081
 H3   N2 #9      H2    28   10   28    0     118.050      2.420     -0.006     -0.003      0.081
 S3   N3 #10     C3    15   10    3    0     122.851      3.882     -0.001     -0.004      0.500
 C3   N3 #10     S3     3   10   15    0     122.851      3.882      0.004      0.012      0.300
 S3   N3 #10     H4    15   10   28    0     118.196     -0.837     -0.001      0.001      0.350
 H4   N3 #10     S3    28   10   15    0     118.196     -0.837      0.009     -0.001      0.050
 C3   N3 #10     H4     3   10   28    0     118.758     -1.519      0.004     -0.002      0.137
 H4   N3 #10     C3    28   10    3    0     118.758     -1.519      0.009     -0.002      0.066
 C4   N4 #11     H5     3   10   28    0     119.213     -1.064     -0.001      0.000      0.137
 H5   N4 #11     C4    28   10    3    0     119.213     -1.064      0.001      0.000      0.066
 C4   N4 #11     H6     3   10   28    0     120.088     -0.189     -0.001      0.000      0.137
 H6   N4 #11     C4    28   10    3    0     120.088     -0.189     -0.006      0.000      0.066
 H5   N4 #11     H6    28   10   28    0     119.822      4.192      0.001      0.000      0.081
 H6   N4 #11     H5    28   10   28    0     119.822      4.192     -0.006     -0.005      0.081
 O1   C1 #12     N1     7    3   10    0     127.612      0.460      0.002      0.002      0.771
 N1   C1 #12     O1    10    3    7    0     127.612      0.460      0.006      0.003      0.353
 O1   C1 #12     C2     7    3    3    1     120.194      3.170      0.002      0.016      0.866
 C2   C1 #12     O1     3    3    7    1     120.194      3.170      0.051     -0.038     -0.093
 N1   C1 #12     C2    10    3    3    1     112.133      1.712      0.006      0.008      0.300
 C2   C1 #12     N1     3    3   10    1     112.133      1.712      0.051      0.066      0.300
 O2   C2 #13     N2     7    3   10    0     124.442     -2.710      0.000     -0.001      0.771
 N2   C2 #13     O2    10    3    7    0     124.442     -2.710     -0.003      0.006      0.353
 O2   C2 #13     C1     7    3    3    1     120.224      3.200      0.000      0.002      0.866
 C1   C2 #13     O2     3    3    7    1     120.224      3.200      0.051     -0.038     -0.093
 N2   C2 #13     C1    10    3    3    1     115.268      4.847     -0.003     -0.009      0.300
 C1   C2 #13     N2     3    3   10    1     115.268      4.847      0.051      0.186      0.300
 O3   C3 #14     N3     7    3   10    0     128.220      1.068      0.003      0.005      0.771
 N3   C3 #14     O3    10    3    7    0     128.220      1.068      0.004      0.004      0.353
 O3   C3 #14     C4     7    3    3    1     118.849      1.825      0.003      0.010      0.866
 C4   C3 #14     O3     3    3    7    1     118.849      1.825      0.056     -0.024     -0.093
 N3   C3 #14     C4    10    3    3    1     112.931      2.510      0.004      0.008      0.300
 C4   C3 #14     N3     3    3   10    1     112.931      2.510      0.056      0.106      0.300
 O4   C4 #15     N4     7    3   10    0     123.648     -3.504      0.001     -0.004      0.771
 N4   C4 #15     O4    10    3    7    0     123.648     -3.504     -0.001      0.002      0.353
 O4   C4 #15     C3     7    3    3    1     121.995      4.971      0.001      0.006      0.866
 C3   C4 #15     O4     3    3    7    1     121.995      4.971      0.056     -0.065     -0.093
 N4   C4 #15     C3    10    3    3    1     114.352      3.931     -0.001     -0.002      0.300
 C3   C4 #15     N4     3    3   10    1     114.352      3.931      0.056      0.166      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4476


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C1   H1 #16        15 10  3 28        -2.730      -0.003     -0.020
 S1   N1   H1   C1 #12        15 10 28  3         2.632      -0.003     -0.020
 C1   N1   H1   S1 #1          3 10 28 15        -2.571      -0.003     -0.020
 C2   N2   H2   H3 #18         3 10 28 28        19.164      -0.153     -0.019
 C2   N2   H3   H2 #17         3 10 28 28       -19.090      -0.152     -0.019
 H2   N2   H3   C2 #13        28 10 28  3        18.924      -0.149     -0.019
 S3   N3   C3   H4 #19        15 10  3 28         4.541      -0.009     -0.020
 S3   N3   H4   C3 #14        15 10 28  3        -4.328      -0.008     -0.020
 C3   N3   H4   S3 #3          3 10 28 15         4.351      -0.008     -0.020
 C4   N4   H5   H6 #21         3 10 28 28         9.275      -0.036     -0.019
 C4   N4   H6   H5 #20         3 10 28 28        -9.357      -0.036     -0.019
 H5   N4   H6   C4 #15        28 10 28  3         9.332      -0.036     -0.019
 O1   C1   N1   C2 #13         7  3 10  3        -2.676       0.020      0.130
 O1   C1   C2   N1 #8          7  3  3 10         2.452       0.017      0.130
 N1   C1   C2   O1 #4         10  3  3  7        -2.288       0.015      0.130
 O2   C2   N2   C1 #12         7  3 10  3        -2.678       0.020      0.130
 O2   C2   C1   N2 #9          7  3  3 10         2.556       0.019      0.130
 N2   C2   C1   O2 #5         10  3  3  7        -2.442       0.017      0.130
 O3   C3   N3   C4 #15         7  3 10  3         0.000       0.000      0.130
 O3   C3   C4   N3 #10         7  3  3 10         0.000       0.000      0.130
 N3   C3   C4   O3 #6         10  3  3  7         0.000       0.000      0.130
 O4   C4   N4   C3 #14         7  3 10  3        -0.754       0.002      0.130
 O4   C4   C3   N4 #11         7  3  3 10         0.740       0.002      0.130
 N4   C4   C3   O4 #7         10  3  3  7        -0.689       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4842


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   S2 #2      S3 #3      N3       15  15  15  10     0      79.330    -8.610  -1.400  -8.300   1.000
 S1   N1 #8      C1 #12     O1       15  10   3   7     0      -0.809     0.001   0.000   6.000   0.000
 S1   N1 #8      C1 #12     C2       15  10   3   3     2    -177.920     0.008   0.000   6.000   0.000
 S2   S1 #1      N1 #8      C1       15  15  10   3     0      80.678     0.000   0.000   0.000   0.000
 S2   S1 #1      N1 #8      H1       15  15  10  28     0    -102.464     0.000   0.000   0.000   0.000
 S2   S3 #3      N3 #10     C3       15  15  10   3     0     104.441     0.000   0.000   0.000   0.000
 S2   S3 #3      N3 #10     H4       15  15  10  28     0     -70.405     0.000   0.000   0.000   0.000
 S3   S2 #2      S1 #1      N1       15  15  15  10     0     -95.871    -8.190  -1.400  -8.300   1.000
 S3   N3 #10     C3 #14     O3       15  10   3   7     0       5.257     0.050   0.000   6.000   0.000
 S3   N3 #10     C3 #14     C4       15  10   3   3     2    -174.696     0.051   0.000   6.000   0.000
 O1   C1 #12     N1 #8      H1        7   3  10  28     0    -177.740     0.007   1.435   4.975  -0.454
 O1   C1 #12     C2 #13     O2        7   3   3   7     1     165.719     0.088  -0.260   1.084   0.193
 O1   C1 #12     C2 #13     N2        7   3   3  10     1     -17.108     0.052   0.000   0.600   0.000
 O2   C2 #13     N2 #9      H2        7   3  10  28     0     164.858     0.297   1.435   4.975  -0.454
 O2   C2 #13     N2 #9      H3        7   3  10  28     0       6.891     1.062   1.435   4.975  -0.454
 O2   C2 #13     C1 #12     N1        7   3   3  10     1     -16.928     0.051   0.000   0.600   0.000
 O3   C3 #14     N3 #10     H4        7   3  10  28     0    -179.924     0.000   1.435   4.975  -0.454
 O3   C3 #14     C4 #15     O4        7   3   3   7     1    -165.403     0.091  -0.260   1.084   0.193
 O3   C3 #14     C4 #15     N4        7   3   3  10     1      13.785     0.034   0.000   0.600   0.000
 O4   C4 #15     N4 #11     H5        7   3  10  28     0     173.369     0.058   1.435   4.975  -0.454
 O4   C4 #15     N4 #11     H6        7   3  10  28     0       4.104     1.010   1.435   4.975  -0.454
 O4   C4 #15     C3 #14     N3        7   3   3  10     1      14.555     0.038   0.000   0.600   0.000
 N1   C1 #12     C2 #13     N2       10   3   3  10     1     160.245     0.069   0.000   0.600   0.000
 N3   C3 #14     C4 #15     N4       10   3   3  10     1    -166.257     0.034   0.000   0.600   0.000
 C1   C2 #13     N2 #9      H2        3   3  10  28     2     -12.180     0.267   0.000   6.000   0.000
 C1   C2 #13     N2 #9      H3        3   3  10  28     2    -170.147     0.176   0.000   6.000   0.000
 C2   C1 #12     N1 #8      H1        3   3  10  28     2       5.149     0.048   0.000   6.000   0.000
 C3   C4 #15     N4 #11     H5        3   3  10  28     2      -5.804     0.061   0.000   6.000   0.000
 C3   C4 #15     N4 #11     H6        3   3  10  28     2    -175.068     0.044   0.000   6.000   0.000
 C4   C3 #14     N3 #10     H4        3   3  10  28     2       0.123     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =   -13.2036


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     7.469    10.301    29.716   -19.415    10.371   -13.204

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      S1 #1       3.076    1.433    2.750   -1.317   -0.363  4.040  0.113 
 O1 #4      S2 #2       3.777   -0.086    0.263   -0.349    0.000  4.040  0.113 
 O1 #4      S3 #3       3.584    0.007    0.498   -0.491   -0.417  4.040  0.113 
 O2 #5      S1 #1       4.383   -0.093    0.039   -0.132   -0.342  4.040  0.113 
 O2 #5      O1 #4       3.475   -0.076    0.081   -0.158   22.952  3.493  0.076 
 O3 #6      S2 #2       4.289   -0.100    0.052   -0.152    0.000  4.040  0.113 
 O3 #6      S3 #3       3.080    1.404    2.709   -1.305   -0.363  4.040  0.113 
 O4 #7      S3 #3       4.419   -0.090    0.035   -0.125   -0.339  4.040  0.113 
 O4 #7      O1 #4       2.972    0.116    0.552   -0.436   35.706  3.493  0.076 
 O4 #7      O3 #6       3.482   -0.076    0.079   -0.156   22.907  3.493  0.076 
 N1 #8      S3 #3       4.063   -0.128    0.177   -0.305   -0.212  4.162  0.130 
 N1 #8      O2 #5       2.704    1.597    2.692   -1.095   22.580  3.717  0.070 
 N2 #9      O1 #4       2.766    1.207    2.154   -0.948   40.335  3.717  0.070 
 N2 #9      O4 #7       2.870    0.728    1.475   -0.747   51.859  3.717  0.070 
 N2 #9      N1 #8       3.618   -0.052    0.180   -0.232   23.792  3.890  0.072 
 N3 #10     S1 #1       3.816   -0.072    0.386   -0.458   -0.226  4.162  0.130 
 N3 #10     O1 #4       2.700    1.626    2.732   -1.106   30.152  3.717  0.070 
 N3 #10     O4 #7       2.753    1.281    2.258   -0.977   22.186  3.717  0.070 
 N3 #10     N1 #8       3.887   -0.072    0.073   -0.145   16.183  3.890  0.072 
 N4 #11     O3 #6       2.720    1.485    2.539   -1.054   40.999  3.717  0.070 
 N4 #11     N3 #10      3.634   -0.055    0.170   -0.225   23.687  3.890  0.072 
 C1 #12     S2 #2       3.647    0.087    0.735   -0.647    0.000  4.198  0.129 
 C1 #12     S3 #3       4.102   -0.127    0.174   -0.301    0.403  4.198  0.129 
 C1 #12     O4 #7       3.513   -0.048    0.163   -0.210  -33.466  3.776  0.066 
 C1 #12     N3 #10      3.401    0.062    0.424   -0.362  -26.554  3.938  0.070 
 C2 #13     S1 #1       4.042   -0.122    0.209   -0.332    0.307  4.198  0.129 
 C2 #13     S2 #2       4.891   -0.077    0.017   -0.095    0.000  4.198  0.129 
 C2 #13     O4 #7       3.620   -0.061    0.112   -0.173  -32.489  3.776  0.066 
 C2 #13     N3 #10      4.482   -0.047    0.013   -0.060  -20.217  3.938  0.070 
 C3 #14     S1 #1       5.024   -0.067    0.012   -0.079    0.330  4.198  0.129 
 C3 #14     S2 #2       3.880   -0.085    0.348   -0.433    0.000  4.198  0.129 
 C3 #14     O1 #4       3.696   -0.065    0.086   -0.151  -31.830  3.776  0.066 
 C3 #14     C1 #12      4.314   -0.056    0.024   -0.080   30.203  3.984  0.068 
 C4 #15     S2 #2       4.996   -0.069    0.013   -0.082    0.000  4.198  0.129 
 C4 #15     S3 #3       4.048   -0.123    0.205   -0.328    0.306  4.198  0.129 
 C4 #15     O1 #4       3.710   -0.065    0.082   -0.147  -31.714  3.776  0.066 
 C4 #15     N2 #9       4.025   -0.068    0.053   -0.121  -41.069  3.938  0.070 
 C4 #15     C1 #12      4.306   -0.057    0.025   -0.081   30.256  3.984  0.068 
 H1 #16     O2 #5       2.274   -0.014    0.047   -0.061  -30.129  2.443  0.019 
 H1 #16     C2 #13      2.478    0.501    0.919   -0.418   22.968  3.299  0.033 
 H2 #17     O1 #4       2.457   -0.019    0.018   -0.037  -27.938  2.443  0.019 
 H2 #17     O4 #7       1.920    0.151    0.332   -0.181  -35.543  2.443  0.019 
 H2 #17     C1 #12      2.585    0.274    0.592   -0.319   22.035  3.299  0.033 
 H2 #17     C4 #15      3.120   -0.028    0.066   -0.094   24.415  3.299  0.033 
 H3 #18     O2 #5       2.552   -0.018    0.011   -0.029  -20.188  2.443  0.019 
 H3 #18     C1 #12      3.384   -0.032    0.024   -0.055   16.904  3.299  0.033 
 H4 #19     O1 #4       1.733    0.582    0.933   -0.350  -39.289  2.443  0.019 
 H4 #19     O4 #7       2.363   -0.018    0.029   -0.047  -29.025  2.443  0.019 
 H4 #19     C1 #12      2.599    0.251    0.559   -0.308   29.222  3.299  0.033 
 H4 #19     C4 #15      2.523    0.391    0.764   -0.372   22.564  3.299  0.033 
 H5 #20     O3 #6       2.342   -0.018    0.033   -0.050  -29.283  2.443  0.019 
 H5 #20     C3 #14      2.557    0.322    0.663   -0.341   22.266  3.299  0.033 
 H6 #21     O4 #7       2.557   -0.018    0.011   -0.028  -20.150  2.443  0.019 
 H6 #21     C3 #14      3.391   -0.032    0.023   -0.055   16.869  3.299  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEHXEW

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          11
 SUBRING  2 has  4 PI electrons
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N3 #2        40    C4 #3         3    O1 #4         6
 N1 #5         9    C7 #6         1    C8 #7         1    C9 #8         1
 C1 #9         1    N2 #10        9    N4 #11       40    CL2 #12      12
 O4 #13        6    C15 #14       1    C16 #15       1    C10 #16       3
 C11 #17       1    C12 #18       1    C13 #19       1    C14 #20       1
 H81 #21       5    H82 #22       5    H91 #23       5    H92 #24       5
 H93 #25       5    H111 #26      5    H112 #27      5    H121 #28      5
 H122 #29      5    H131 #30      5    H132 #31      5    H141 #32      5
 H142 #33      5    H151 #34      5    H152 #35      5    H161 #36      5
 H162 #37      5    H163 #38      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N3 #2       NC=N   C4 #3       C=N    O1 #4       OC=N
 N1 #5       N=C    C7 #6       CR     C8 #7       CR     C9 #8       CR  
 C1 #9       CR     N2 #10      N=C    N4 #11      NC=N   CL2 #12     CL  
 O4 #13      OC=N   C15 #14     CR     C16 #15     CR     C10 #16     C=N 
 C11 #17     CR     C12 #18     CR     C13 #19     CR     C14 #20     CR  
 H81 #21     HC     H82 #22     HC     H91 #23     HC     H92 #24     HC  
 H93 #25     HC     H111 #26    HC     H112 #27    HC     H121 #28    HC  
 H122 #29    HC     H131 #30    HC     H132 #31    HC     H141 #32    HC  
 H142 #33    HC     H151 #34    HC     H152 #35    HC     H161 #36    HC  
 H162 #37    HC     H163 #38    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.040    N3 #2     -0.379    C4 #3      0.650    O1 #4     -0.430
 N1 #5     -0.696    C7 #6      0.615    C8 #7      0.280    C9 #8      0.000
 C1 #9      0.615    N2 #10    -0.696    N4 #11    -0.379    CL2 #12   -0.040
 O4 #13    -0.430    C15 #14    0.280    C16 #15    0.000    C10 #16    0.650
 C11 #17    0.000    C12 #18    0.000    C13 #19    0.000    C14 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H93 #25    0.000    H111 #26   0.000    H112 #27   0.000    H121 #28   0.000
 H122 #29   0.000    H131 #30   0.000    H132 #31   0.000    H141 #32   0.000
 H142 #33   0.000    H151 #34   0.000    H152 #35   0.000    H161 #36   0.000
 H162 #37   0.000    H163 #38   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N3 #2      0.000    C4 #3      0.000    O1 #4      0.000
 N1 #5      0.000    C7 #6      0.000    C8 #7      0.000    C9 #8      0.000
 C1 #9      0.000    N2 #10     0.000    N4 #11     0.000    CL2 #12    0.000
 O4 #13     0.000    C15 #14    0.000    C16 #15    0.000    C10 #16    0.000
 C11 #17    0.000    C12 #18    0.000    C13 #19    0.000    C14 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H93 #25    0.000    H111 #26   0.000    H112 #27   0.000    H121 #28   0.000
 H122 #29   0.000    H131 #30   0.000    H132 #31   0.000    H141 #32   0.000
 H142 #33   0.000    H151 #34   0.000    H152 #35   0.000    H161 #36   0.000
 H162 #37   0.000    H163 #38   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -19.02522
 
 Bond Stretching          4.74043
 Angle Bending           25.53499
 Out-of-Plane Bending    -1.20978
 Stretch-Bend            -2.08889
 Bond Torsion
     Rotatable Bonds     -3.77435
     Ring Bonds           7.27341
     Total Torsion        3.49906
 Nonbonded
     vdW Repulsion       65.52368
     vdW Attraction     -43.78505
     Net vdW             21.73863
 Electrostatic          -71.23968
 
     RMS gradient =  1.32E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     N3 #2         12   40     0      1.724    1.731   -0.007     0.014     3.737
 N3 #2      C4 #3         40    3     0      1.371    1.370    0.001     0.000     6.110
 N3 #2      C1 #9         40    1     0      1.454    1.446    0.008     0.024     4.922
 C4 #3      O1 #4          3    6     0      1.354    1.355   -0.001     0.001     5.801
 C4 #3      N1 #5          3    9     0      1.305    1.290    0.015     0.161    10.077
 O1 #4      C8 #7          6    1     0      1.435    1.418    0.017     0.097     5.047
 N1 #5      C7 #6          9    1     0      1.506    1.458    0.048     0.719     4.763
 C7 #6      C1 #9          1    1     0      1.595    1.508    0.087     1.949     4.258
 C7 #6      N4 #11         1   40     0      1.454    1.446    0.008     0.024     4.922
 C7 #6      C11 #17        1    1     0      1.538    1.508    0.030     0.255     4.258
 C8 #7      C9 #8          1    1     0      1.516    1.508    0.008     0.020     4.258
 C8 #7      H81 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #7      H82 #22        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #8      H91 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #8      H92 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #8      H93 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #9      N2 #10         1    9     0      1.506    1.458    0.048     0.720     4.763
 C1 #9      C14 #20        1    1     0      1.538    1.508    0.030     0.255     4.258
 N2 #10     C10 #16        9    3     0      1.305    1.290    0.015     0.161    10.077
 N4 #11     CL2 #12       40   12     0      1.724    1.731   -0.007     0.014     3.737
 N4 #11     C10 #16       40    3     0      1.371    1.370    0.001     0.000     6.110
 O4 #13     C15 #14        6    1     0      1.435    1.418    0.017     0.097     5.047
 O4 #13     C10 #16        6    3     0      1.354    1.355   -0.001     0.001     5.801
 C15 #14    C16 #15        1    1     0      1.516    1.508    0.008     0.020     4.258
 C15 #14    H151 #34       1    5     0      1.096    1.093    0.003     0.002     4.766
 C15 #14    H152 #35       1    5     0      1.096    1.093    0.003     0.002     4.766
 C16 #15    H161 #36       1    5     0      1.094    1.093    0.001     0.000     4.766
 C16 #15    H162 #37       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #15    H163 #38       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #17    C12 #18        1    1     0      1.521    1.508    0.013     0.047     4.258
 C11 #17    H111 #26       1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #17    H112 #27       1    5     0      1.099    1.093    0.006     0.013     4.766
 C12 #18    C13 #19        1    1     0      1.520    1.508    0.012     0.046     4.258
 C12 #18    H121 #28       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #18    H122 #29       1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #19    C14 #20        1    1     0      1.521    1.508    0.013     0.047     4.258
 C13 #19    H131 #30       1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #19    H132 #31       1    5     0      1.096    1.093    0.003     0.003     4.766
 C14 #20    H141 #32       1    5     0      1.099    1.093    0.006     0.013     4.766
 C14 #20    H142 #33       1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     4.7404


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  N3 #2      C4    12   40    3    0     118.384    112.718      5.666      0.775      1.146
 CL1  N3 #2      C1    12   40    1    0     115.650    109.320      6.330      1.009      1.202
 C4   N3 #2      C1     3   40    1    0     106.687    118.319    -11.632      3.230      1.007
 N3   C4 #3      O1    40    3    6    0     117.017    113.565      3.452      0.350      1.371
 N3   C4 #3      N1    40    3    9    0     119.730    128.078     -8.348      1.365      0.844
 O1   C4 #3      N1     6    3    9    0     123.248    119.478      3.770      0.387      1.275
 C4   O1 #4      C8     3    6    1    0     116.290    108.055      8.235      1.293      0.923
 C4   N1 #5      C7     3    9    1    0     102.826    106.409     -3.583      0.253      0.878
 N1   C7 #6      C1     9    1    1    0     105.538    108.194     -2.656      0.179      1.136
 N1   C7 #6      N4     9    1   40    0     116.908    116.728      0.180      0.001      1.084
 N1   C7 #6      C11    9    1    1    0     106.926    108.194     -1.268      0.040      1.136
 C1   C7 #6      N4     1    1   40    0      99.906    108.678     -8.772      2.023      1.130
 C1   C7 #6      C11    1    1    1    0     116.020    109.608      6.412      0.733      0.851
 N4   C7 #6      C11   40    1    1    0     111.657    108.678      2.979      0.215      1.130
 O1   C8 #7      C9     6    1    1    0     108.085    108.133     -0.048      0.000      0.992
 O1   C8 #7      H81    6    1    5    0     109.783    108.577      1.206      0.025      0.781
 O1   C8 #7      H82    6    1    5    0     109.673    108.577      1.096      0.020      0.781
 C9   C8 #7      H81    1    1    5    0     109.684    110.549     -0.865      0.010      0.636
 C9   C8 #7      H82    1    1    5    0     109.696    110.549     -0.853      0.010      0.636
 H81  C8 #7      H82    5    1    5    0     109.894    108.836      1.058      0.013      0.516
 C8   C9 #8      H91    1    1    5    0     110.601    110.549      0.052      0.000      0.636
 C8   C9 #8      H92    1    1    5    0     110.610    110.549      0.061      0.000      0.636
 C8   C9 #8      H93    1    1    5    0     110.908    110.549      0.359      0.002      0.636
 H91  C9 #8      H92    5    1    5    0     106.898    108.836     -1.938      0.043      0.516
 H91  C9 #8      H93    5    1    5    0     108.857    108.836      0.021      0.000      0.516
 H92  C9 #8      H93    5    1    5    0     108.855    108.836      0.019      0.000      0.516
 N3   C1 #9      C7    40    1    1    0      99.906    108.678     -8.772      2.023      1.130
 N3   C1 #9      N2    40    1    9    0     116.907    116.728      0.179      0.001      1.084
 N3   C1 #9      C14   40    1    1    0     111.656    108.678      2.978      0.215      1.130
 C7   C1 #9      N2     1    1    9    0     105.539    108.194     -2.655      0.179      1.136
 C7   C1 #9      C14    1    1    1    0     116.022    109.608      6.414      0.733      0.851
 N2   C1 #9      C14    9    1    1    0     106.924    108.194     -1.270      0.041      1.136
 C1   N2 #10     C10    1    9    3    0     102.824    106.409     -3.585      0.254      0.878
 C7   N4 #11     CL2    1   40   12    0     115.650    109.320      6.330      1.009      1.202
 C7   N4 #11     C10    1   40    3    0     106.687    118.319    -11.632      3.229      1.007
 CL2  N4 #11     C10   12   40    3    0     118.384    112.718      5.666      0.775      1.146
 C15  O4 #13     C10    1    6    3    0     116.287    108.055      8.232      1.292      0.923
 O4   C15 #14    C16    6    1    1    0     108.083    108.133     -0.050      0.000      0.992
 O4   C15 #14    H151   6    1    5    0     109.673    108.577      1.096      0.020      0.781
 O4   C15 #14    H152   6    1    5    0     109.782    108.577      1.205      0.025      0.781
 C16  C15 #14    H151   1    1    5    0     109.697    110.549     -0.852      0.010      0.636
 C16  C15 #14    H152   1    1    5    0     109.684    110.549     -0.865      0.010      0.636
 H151 C15 #14    H152   5    1    5    0     109.894    108.836      1.059      0.013      0.516
 C15  C16 #15    H161   1    1    5    0     110.907    110.549      0.358      0.002      0.636
 C15  C16 #15    H162   1    1    5    0     110.611    110.549      0.062      0.000      0.636
 C15  C16 #15    H163   1    1    5    0     110.602    110.549      0.053      0.000      0.636
 H161 C16 #15    H162   5    1    5    0     108.856    108.836      0.020      0.000      0.516
 H161 C16 #15    H163   5    1    5    0     108.858    108.836      0.022      0.000      0.516
 H162 C16 #15    H163   5    1    5    0     106.896    108.836     -1.940      0.043      0.516
 N2   C10 #16    N4     9    3   40    0     119.731    128.078     -8.347      1.364      0.844
 N2   C10 #16    O4     9    3    6    0     123.251    119.478      3.773      0.387      1.275
 N4   C10 #16    O4    40    3    6    0     117.014    113.565      3.449      0.349      1.371
 C7   C11 #17    C12    1    1    1    0     114.242    109.608      4.634      0.388      0.851
 C7   C11 #17    H111   1    1    5    0     110.605    110.549      0.056      0.000      0.636
 C7   C11 #17    H112   1    1    5    0     109.469    110.549     -1.080      0.016      0.636
 C12  C11 #17    H111   1    1    5    0     109.291    110.549     -1.258      0.022      0.636
 C12  C11 #17    H112   1    1    5    0     107.400    110.549     -3.149      0.141      0.636
 H111 C11 #17    H112   5    1    5    0     105.413    108.836     -3.423      0.136      0.516
 C11  C12 #18    C13    1    1    1    0     110.358    109.608      0.750      0.010      0.851
 C11  C12 #18    H121   1    1    5    0     109.296    110.549     -1.253      0.022      0.636
 C11  C12 #18    H122   1    1    5    0     110.251    110.549     -0.298      0.001      0.636
 C13  C12 #18    H121   1    1    5    0     109.489    110.549     -1.060      0.016      0.636
 C13  C12 #18    H122   1    1    5    0     110.403    110.549     -0.146      0.000      0.636
 H121 C12 #18    H122   5    1    5    0     106.972    108.836     -1.864      0.040      0.516
 C12  C13 #19    C14    1    1    1    0     110.359    109.608      0.751      0.010      0.851
 C12  C13 #19    H131   1    1    5    0     110.403    110.549     -0.146      0.000      0.636
 C12  C13 #19    H132   1    1    5    0     109.491    110.549     -1.058      0.016      0.636
 C14  C13 #19    H131   1    1    5    0     110.251    110.549     -0.298      0.001      0.636
 C14  C13 #19    H132   1    1    5    0     109.294    110.549     -1.255      0.022      0.636
 H131 C13 #19    H132   5    1    5    0     106.973    108.836     -1.863      0.040      0.516
 C1   C14 #20    C13    1    1    1    0     114.239    109.608      4.631      0.387      0.851
 C1   C14 #20    H141   1    1    5    0     109.468    110.549     -1.081      0.016      0.636
 C1   C14 #20    H142   1    1    5    0     110.607    110.549      0.058      0.000      0.636
 C13  C14 #20    H141   1    1    5    0     107.398    110.549     -3.151      0.142      0.636
 C13  C14 #20    H142   1    1    5    0     109.291    110.549     -1.258      0.022      0.636
 H141 C14 #20    H142   5    1    5    0     105.419    108.836     -3.417      0.135      0.516

     TOTAL ANGLE STRAIN ENERGY =    25.5350


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  N3 #2      C4    12   40    3    0     118.384      5.666     -0.007     -0.051      0.500
 C4   N3 #2      CL1    3   40   12    0     118.384      5.666      0.001      0.003      0.300
 CL1  N3 #2      C1    12   40    1    0     115.650      6.330     -0.007     -0.057      0.500
 C1   N3 #2      CL1    1   40   12    0     115.650      6.330      0.008      0.040      0.300
 C4   N3 #2      C1     3   40    1    0     106.687    -11.632      0.001     -0.006      0.300
 C1   N3 #2      C4     1   40    3    0     106.687    -11.632      0.008     -0.073      0.300
 N3   C4 #3      O1    40    3    6    0     117.017      3.452      0.001      0.002      0.300
 O1   C4 #3      N3     6    3   40    0     117.017      3.452     -0.001     -0.004      0.300
 N3   C4 #3      N1    40    3    9    0     119.730     -8.348      0.001     -0.004      0.260
 N1   C4 #3      N3     9    3   40    0     119.730     -8.348      0.015     -0.216      0.680
 O1   C4 #3      N1     6    3    9    0     123.248      3.770     -0.001     -0.004      0.300
 N1   C4 #3      O1     9    3    6    0     123.248      3.770      0.015      0.043      0.300
 C4   O1 #4      C8     3    6    1    0     116.290      8.235     -0.001     -0.008      0.252
 C8   O1 #4      C4     1    6    3    0     116.290      8.235      0.017     -0.053     -0.153
 C4   N1 #5      C7     3    9    1    0     102.826     -3.583      0.015     -0.079      0.580
 C7   N1 #5      C4     1    9    3    0     102.826     -3.583      0.048     -0.141      0.326
 N1   C7 #6      C1     9    1    1    0     105.538     -2.656      0.048     -0.096      0.300
 C1   C7 #6      N1     1    1    9    0     105.538     -2.656      0.087     -0.174      0.300
 N1   C7 #6      N4     9    1   40    0     116.908      0.180      0.048      0.007      0.300
 N4   C7 #6      N1    40    1    9    0     116.908      0.180      0.008      0.001      0.300
 N1   C7 #6      C11    9    1    1    0     106.926     -1.268      0.048     -0.046      0.300
 C11  C7 #6      N1     1    1    9    0     106.926     -1.268      0.030     -0.028      0.300
 C1   C7 #6      N4     1    1   40    0      99.906     -8.772      0.087     -0.574      0.300
 N4   C7 #6      C1    40    1    1    0      99.906     -8.772      0.008     -0.055      0.300
 C1   C7 #6      C11    1    1    1    0     116.020      6.412      0.087      0.288      0.206
 C11  C7 #6      C1     1    1    1    0     116.020      6.412      0.030      0.099      0.206
 N4   C7 #6      C11   40    1    1    0     111.657      2.979      0.008      0.019      0.300
 C11  C7 #6      N4     1    1   40    0     111.657      2.979      0.030      0.067      0.300
 O1   C8 #7      C9     6    1    1    0     108.085     -0.048      0.017     -0.001      0.417
 C9   C8 #7      O1     1    1    6    0     108.085     -0.048      0.008      0.000      0.173
 O1   C8 #7      H81    6    1    5    0     109.783      1.206      0.017      0.022      0.436
 H81  C8 #7      O1     5    1    6    0     109.783      1.206      0.003      0.000      0.013
 O1   C8 #7      H82    6    1    5    0     109.673      1.096      0.017      0.020      0.436
 H82  C8 #7      O1     5    1    6    0     109.673      1.096      0.003      0.000      0.013
 C9   C8 #7      H81    1    1    5    0     109.684     -0.865      0.008     -0.004      0.227
 H81  C8 #7      C9     5    1    1    0     109.684     -0.865      0.003      0.000      0.070
 C9   C8 #7      H82    1    1    5    0     109.696     -0.853      0.008     -0.004      0.227
 H82  C8 #7      C9     5    1    1    0     109.696     -0.853      0.003      0.000      0.070
 H81  C8 #7      H82    5    1    5    0     109.894      1.058      0.003      0.001      0.115
 H82  C8 #7      H81    5    1    5    0     109.894      1.058      0.003      0.001      0.115
 C8   C9 #8      H91    1    1    5    0     110.601      0.052      0.008      0.000      0.227
 H91  C9 #8      C8     5    1    1    0     110.601      0.052      0.002      0.000      0.070
 C8   C9 #8      H92    1    1    5    0     110.610      0.061      0.008      0.000      0.227
 H92  C9 #8      C8     5    1    1    0     110.610      0.061      0.002      0.000      0.070
 C8   C9 #8      H93    1    1    5    0     110.908      0.359      0.008      0.002      0.227
 H93  C9 #8      C8     5    1    1    0     110.908      0.359      0.001      0.000      0.070
 H91  C9 #8      H92    5    1    5    0     106.898     -1.938      0.002     -0.001      0.115
 H92  C9 #8      H91    5    1    5    0     106.898     -1.938      0.002     -0.001      0.115
 H91  C9 #8      H93    5    1    5    0     108.857      0.021      0.002      0.000      0.115
 H93  C9 #8      H91    5    1    5    0     108.857      0.021      0.001      0.000      0.115
 H92  C9 #8      H93    5    1    5    0     108.855      0.019      0.002      0.000      0.115
 H93  C9 #8      H92    5    1    5    0     108.855      0.019      0.001      0.000      0.115
 N3   C1 #9      C7    40    1    1    0      99.906     -8.772      0.008     -0.055      0.300
 C7   C1 #9      N3     1    1   40    0      99.906     -8.772      0.087     -0.574      0.300
 N3   C1 #9      N2    40    1    9    0     116.907      0.179      0.008      0.001      0.300
 N2   C1 #9      N3     9    1   40    0     116.907      0.179      0.048      0.006      0.300
 N3   C1 #9      C14   40    1    1    0     111.656      2.978      0.008      0.019      0.300
 C14  C1 #9      N3     1    1   40    0     111.656      2.978      0.030      0.067      0.300
 C7   C1 #9      N2     1    1    9    0     105.539     -2.655      0.087     -0.174      0.300
 N2   C1 #9      C7     9    1    1    0     105.539     -2.655      0.048     -0.096      0.300
 C7   C1 #9      C14    1    1    1    0     116.022      6.414      0.087      0.288      0.206
 C14  C1 #9      C7     1    1    1    0     116.022      6.414      0.030      0.099      0.206
 N2   C1 #9      C14    9    1    1    0     106.924     -1.270      0.048     -0.046      0.300
 C14  C1 #9      N2     1    1    9    0     106.924     -1.270      0.030     -0.028      0.300
 C1   N2 #10     C10    1    9    3    0     102.824     -3.585      0.048     -0.141      0.326
 C10  N2 #10     C1     3    9    1    0     102.824     -3.585      0.015     -0.079      0.580
 C7   N4 #11     CL2    1   40   12    0     115.650      6.330      0.008      0.040      0.300
 CL2  N4 #11     C7    12   40    1    0     115.650      6.330     -0.007     -0.057      0.500
 C7   N4 #11     C10    1   40    3    0     106.687    -11.632      0.008     -0.073      0.300
 C10  N4 #11     C7     3   40    1    0     106.687    -11.632      0.001     -0.006      0.300
 CL2  N4 #11     C10   12   40    3    0     118.384      5.666     -0.007     -0.051      0.500
 C10  N4 #11     CL2    3   40   12    0     118.384      5.666      0.001      0.003      0.300
 C15  O4 #13     C10    1    6    3    0     116.287      8.232      0.017     -0.053     -0.153
 C10  O4 #13     C15    3    6    1    0     116.287      8.232     -0.001     -0.008      0.252
 O4   C15 #14    C16    6    1    1    0     108.083     -0.050      0.017     -0.001      0.417
 C16  C15 #14    O4     1    1    6    0     108.083     -0.050      0.008      0.000      0.173
 O4   C15 #14    H151   6    1    5    0     109.673      1.096      0.017      0.020      0.436
 H151 C15 #14    O4     5    1    6    0     109.673      1.096      0.003      0.000      0.013
 O4   C15 #14    H152   6    1    5    0     109.782      1.205      0.017      0.022      0.436
 H152 C15 #14    O4     5    1    6    0     109.782      1.205      0.003      0.000      0.013
 C16  C15 #14    H151   1    1    5    0     109.697     -0.852      0.008     -0.004      0.227
 H151 C15 #14    C16    5    1    1    0     109.697     -0.852      0.003      0.000      0.070
 C16  C15 #14    H152   1    1    5    0     109.684     -0.865      0.008     -0.004      0.227
 H152 C15 #14    C16    5    1    1    0     109.684     -0.865      0.003      0.000      0.070
 H151 C15 #14    H152   5    1    5    0     109.894      1.059      0.003      0.001      0.115
 H152 C15 #14    H151   5    1    5    0     109.894      1.059      0.003      0.001      0.115
 C15  C16 #15    H161   1    1    5    0     110.907      0.358      0.008      0.002      0.227
 H161 C16 #15    C15    5    1    1    0     110.907      0.358      0.001      0.000      0.070
 C15  C16 #15    H162   1    1    5    0     110.611      0.062      0.008      0.000      0.227
 H162 C16 #15    C15    5    1    1    0     110.611      0.062      0.002      0.000      0.070
 C15  C16 #15    H163   1    1    5    0     110.602      0.053      0.008      0.000      0.227
 H163 C16 #15    C15    5    1    1    0     110.602      0.053      0.002      0.000      0.070
 H161 C16 #15    H162   5    1    5    0     108.856      0.020      0.001      0.000      0.115
 H162 C16 #15    H161   5    1    5    0     108.856      0.020      0.002      0.000      0.115
 H161 C16 #15    H163   5    1    5    0     108.858      0.022      0.001      0.000      0.115
 H163 C16 #15    H161   5    1    5    0     108.858      0.022      0.002      0.000      0.115
 H162 C16 #15    H163   5    1    5    0     106.896     -1.940      0.002     -0.001      0.115
 H163 C16 #15    H162   5    1    5    0     106.896     -1.940      0.002     -0.001      0.115
 N2   C10 #16    N4     9    3   40    0     119.731     -8.347      0.015     -0.216      0.680
 N4   C10 #16    N2    40    3    9    0     119.731     -8.347      0.001     -0.004      0.260
 N2   C10 #16    O4     9    3    6    0     123.251      3.773      0.015      0.043      0.300
 O4   C10 #16    N2     6    3    9    0     123.251      3.773     -0.001     -0.004      0.300
 N4   C10 #16    O4    40    3    6    0     117.014      3.449      0.001      0.002      0.300
 O4   C10 #16    N4     6    3   40    0     117.014      3.449     -0.001     -0.004      0.300
 C7   C11 #17    C12    1    1    1    0     114.242      4.634      0.030      0.071      0.206
 C12  C11 #17    C7     1    1    1    0     114.242      4.634      0.013      0.030      0.206
 C7   C11 #17    H111   1    1    5    0     110.605      0.056      0.030      0.001      0.227
 H111 C11 #17    C7     5    1    1    0     110.605      0.056      0.004      0.000      0.070
 C7   C11 #17    H112   1    1    5    0     109.469     -1.080      0.030     -0.018      0.227
 H112 C11 #17    C7     5    1    1    0     109.469     -1.080      0.006     -0.001      0.070
 C12  C11 #17    H111   1    1    5    0     109.291     -1.258      0.013     -0.009      0.227
 H111 C11 #17    C12    5    1    1    0     109.291     -1.258      0.004     -0.001      0.070
 C12  C11 #17    H112   1    1    5    0     107.400     -3.149      0.013     -0.022      0.227
 H112 C11 #17    C12    5    1    1    0     107.400     -3.149      0.006     -0.003      0.070
 H111 C11 #17    H112   5    1    5    0     105.413     -3.423      0.004     -0.004      0.115
 H112 C11 #17    H111   5    1    5    0     105.413     -3.423      0.006     -0.006      0.115
 C11  C12 #18    C13    1    1    1    0     110.358      0.750      0.013      0.005      0.206
 C13  C12 #18    C11    1    1    1    0     110.358      0.750      0.012      0.005      0.206
 C11  C12 #18    H121   1    1    5    0     109.296     -1.253      0.013     -0.009      0.227
 H121 C12 #18    C11    5    1    1    0     109.296     -1.253      0.003     -0.001      0.070
 C11  C12 #18    H122   1    1    5    0     110.251     -0.298      0.013     -0.002      0.227
 H122 C12 #18    C11    5    1    1    0     110.251     -0.298      0.003      0.000      0.070
 C13  C12 #18    H121   1    1    5    0     109.489     -1.060      0.012     -0.008      0.227
 H121 C12 #18    C13    5    1    1    0     109.489     -1.060      0.003     -0.001      0.070
 C13  C12 #18    H122   1    1    5    0     110.403     -0.146      0.012     -0.001      0.227
 H122 C12 #18    C13    5    1    1    0     110.403     -0.146      0.003      0.000      0.070
 H121 C12 #18    H122   5    1    5    0     106.972     -1.864      0.003     -0.002      0.115
 H122 C12 #18    H121   5    1    5    0     106.972     -1.864      0.003     -0.002      0.115
 C12  C13 #19    C14    1    1    1    0     110.359      0.751      0.012      0.005      0.206
 C14  C13 #19    C12    1    1    1    0     110.359      0.751      0.013      0.005      0.206
 C12  C13 #19    H131   1    1    5    0     110.403     -0.146      0.012     -0.001      0.227
 H131 C13 #19    C12    5    1    1    0     110.403     -0.146      0.003      0.000      0.070
 C12  C13 #19    H132   1    1    5    0     109.491     -1.058      0.012     -0.008      0.227
 H132 C13 #19    C12    5    1    1    0     109.491     -1.058      0.003     -0.001      0.070
 C14  C13 #19    H131   1    1    5    0     110.251     -0.298      0.013     -0.002      0.227
 H131 C13 #19    C14    5    1    1    0     110.251     -0.298      0.003      0.000      0.070
 C14  C13 #19    H132   1    1    5    0     109.294     -1.255      0.013     -0.009      0.227
 H132 C13 #19    C14    5    1    1    0     109.294     -1.255      0.003     -0.001      0.070
 H131 C13 #19    H132   5    1    5    0     106.973     -1.863      0.003     -0.002      0.115
 H132 C13 #19    H131   5    1    5    0     106.973     -1.863      0.003     -0.002      0.115
 C1   C14 #20    C13    1    1    1    0     114.239      4.631      0.030      0.071      0.206
 C13  C14 #20    C1     1    1    1    0     114.239      4.631      0.013      0.030      0.206
 C1   C14 #20    H141   1    1    5    0     109.468     -1.081      0.030     -0.018      0.227
 H141 C14 #20    C1     5    1    1    0     109.468     -1.081      0.006     -0.001      0.070
 C1   C14 #20    H142   1    1    5    0     110.607      0.058      0.030      0.001      0.227
 H142 C14 #20    C1     5    1    1    0     110.607      0.058      0.004      0.000      0.070
 C13  C14 #20    H141   1    1    5    0     107.398     -3.151      0.013     -0.023      0.227
 H141 C14 #20    C13    5    1    1    0     107.398     -3.151      0.006     -0.003      0.070
 C13  C14 #20    H142   1    1    5    0     109.291     -1.258      0.013     -0.009      0.227
 H142 C14 #20    C13    5    1    1    0     109.291     -1.258      0.004     -0.001      0.070
 H141 C14 #20    H142   5    1    5    0     105.419     -3.417      0.006     -0.006      0.115
 H142 C14 #20    H141   5    1    5    0     105.419     -3.417      0.004     -0.004      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.0889


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  N3   C4   C1 #9         12 40  3  1       -44.926      -0.221     -0.005
 CL1  N3   C1   C4 #3         12 40  1  3        43.568      -0.208     -0.005
 C4   N3   C1   CL1 #1         3 40  1 12       -40.437      -0.179     -0.005
 N3   C4   O1   N1 #5         40  3  6  9         0.633       0.001      0.130
 N3   C4   N1   O1 #4         40  3  9  6        -0.649       0.001      0.130
 O1   C4   N1   N3 #2          6  3  9 40         0.674       0.001      0.130
 C7   N4   CL2  C10 #16        1 40 12  3       -43.568      -0.208     -0.005
 C7   N4   C10  CL2 #12        1 40  3 12        40.437      -0.179     -0.005
 CL2  N4   C10  C7 #6         12 40  3  1       -44.926      -0.221     -0.005
 N2   C10  N4   O4 #13         9  3 40  6         0.649       0.001      0.130
 N2   C10  O4   N4 #11         9  3  6 40        -0.674       0.001      0.130
 N4   C10  O4   N2 #10        40  3  6  9         0.632       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.2098


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  N3 #2      C4 #3      O1       12  40   3   6     0     -33.825     1.209   0.000   3.900   0.000
 CL1  N3 #2      C4 #3      N1       12  40   3   9     0     146.903     1.163   0.000   3.900   0.000
 CL1  N3 #2      C1 #9      C7       12  40   1   1     0    -154.961     0.093   0.000   0.000   0.250
 CL1  N3 #2      C1 #9      N2       12  40   1   9     0     -41.783     0.053   0.000   0.000   0.250
 CL1  N3 #2      C1 #9      C14      12  40   1   1     0      81.772     0.073   0.000   0.000   0.250
 N3   C4 #3      O1 #4      C8       40   3   6   1     0     178.201     0.005   0.000   5.500   0.000
 N3   C4 #3      N1 #5      C7       40   3   9   1     5       1.098     0.004   0.000  12.000   0.000
 N3   C1 #9      C7 #6      N1       40   1   1   9     5      21.917     1.139   0.200  -0.800   1.500
 N3   C1 #9      C7 #6      N4       40   1   1  40     0     143.611     0.199   0.000   0.000   0.300
 N3   C1 #9      C7 #6      C11      40   1   1   1     0     -96.247     0.198   0.000   0.000   0.300
 N3   C1 #9      N2 #10     C10      40   1   9   3     0    -124.624     0.000   0.000   0.000   0.000
 N3   C1 #9      C14 #20    C13      40   1   1   1     0      79.350     0.071   0.000   0.000   0.300
 N3   C1 #9      C14 #20    H141     40   1   1   5     0    -160.190     0.074   0.000   0.000   0.300
 N3   C1 #9      C14 #20    H142     40   1   1   5     0     -44.456     0.047   0.000   0.000   0.300
 C4   N3 #2      C1 #9      C7        3  40   1   1     5     -20.976     0.216   0.000   0.000   0.297
 C4   N3 #2      C1 #9      N2        3  40   1   9     0      92.202     0.139   0.000   0.000   0.250
 C4   N3 #2      C1 #9      C14       3  40   1   1     0    -144.242     0.162   0.000   0.000   0.250
 C4   O1 #4      C8 #7      C9        3   6   1   1     0    -178.553     0.000  -0.547   0.000   0.320
 C4   O1 #4      C8 #7      H81       3   6   1   5     0     -58.947     0.433   0.572   0.000  -0.304
 C4   O1 #4      C8 #7      H82       3   6   1   5     0      61.891     0.420   0.572   0.000  -0.304
 C4   N1 #5      C7 #6      C1        3   9   1   1     5     -14.664     0.000   0.000   0.000   0.000
 C4   N1 #5      C7 #6      N4        3   9   1  40     0    -124.623     0.000   0.000   0.000   0.000
 C4   N1 #5      C7 #6      C11       3   9   1   1     0     109.430     0.000   0.000   0.000   0.000
 O1   C4 #3      N3 #2      C1        6   3  40   1     0    -166.328     0.218   0.000   3.900   0.000
 O1   C4 #3      N1 #5      C7        6   3   9   1     0    -178.126     0.017   0.000  16.000   0.000
 O1   C8 #7      C9 #8      H91       6   1   1   5     0      59.147     0.295  -0.654   1.072   0.279
 O1   C8 #7      C9 #8      H92       6   1   1   5     0     -59.091     0.294  -0.654   1.072   0.279
 O1   C8 #7      C9 #8      H93       6   1   1   5     0    -179.974     0.000  -0.654   1.072   0.279
 N1   C4 #3      N3 #2      C1        9   3  40   1     5      14.401     0.223   0.000   3.600   0.000
 N1   C4 #3      O1 #4      C8        9   3   6   1     0      -2.556     0.011   0.000   5.500   0.000
 N1   C7 #6      C1 #9      N2        9   1   1   9     0     -99.778     0.223   0.000   0.000   0.300
 N1   C7 #6      C1 #9      C14       9   1   1   1     0     142.059     0.211   0.000   0.000   0.300
 N1   C7 #6      N4 #11     CL2       9   1  40  12     0     -41.785     0.053   0.000   0.000   0.250
 N1   C7 #6      N4 #11     C10       9   1  40   3     0      92.201     0.139   0.000   0.000   0.250
 N1   C7 #6      C11 #17    C12       9   1   1   1     0    -151.616     0.137   0.000   0.000   0.300
 N1   C7 #6      C11 #17    H111      9   1   1   5     0      84.577     0.108   0.000   0.000   0.300
 N1   C7 #6      C11 #17    H112      9   1   1   5     0     -31.149     0.141   0.000   0.000   0.300
 C7   C1 #9      N2 #10     C10       1   1   9   3     5     -14.664     0.000   0.000   0.000   0.000
 C7   C1 #9      C14 #20    C13       1   1   1   1     0     -34.218     0.439   0.103   0.681   0.332
 C7   C1 #9      C14 #20    H141      1   1   1   5     0      86.242    -0.181   0.639  -0.630   0.264
 C7   C1 #9      C14 #20    H142      1   1   1   5     0    -158.024     0.013   0.639  -0.630   0.264
 C7   N4 #11     C10 #16    N2        1  40   3   9     5      14.401     0.223   0.000   3.600   0.000
 C7   N4 #11     C10 #16    O4        1  40   3   6     0    -166.327     0.218   0.000   3.900   0.000
 C7   C11 #17    C12 #18    C13       1   1   1   1     0      54.777     0.542   0.103   0.681   0.332
 C7   C11 #17    C12 #18    H121      1   1   1   5     0     175.239     0.001   0.639  -0.630   0.264
 C7   C11 #17    C12 #18    H122      1   1   1   5     0     -67.449    -0.085   0.639  -0.630   0.264
 C1   C7 #6      N4 #11     CL2       1   1  40  12     0    -154.962     0.093   0.000   0.000   0.250
 C1   C7 #6      N4 #11     C10       1   1  40   3     5     -20.976     0.216   0.000   0.000   0.297
 C1   C7 #6      C11 #17    C12       1   1   1   1     0     -34.220     0.439   0.103   0.681   0.332
 C1   C7 #6      C11 #17    H111      1   1   1   5     0    -158.026     0.013   0.639  -0.630   0.264
 C1   C7 #6      C11 #17    H112      1   1   1   5     0      86.247    -0.181   0.639  -0.630   0.264
 C1   N2 #10     C10 #16    N4        1   9   3  40     5       1.098     0.004   0.000  12.000   0.000
 C1   N2 #10     C10 #16    O4        1   9   3   6     0    -178.127     0.017   0.000  16.000   0.000
 C1   C14 #20    C13 #19    C12       1   1   1   1     0      54.775     0.542   0.103   0.681   0.332
 C1   C14 #20    C13 #19    H131      1   1   1   5     0     -67.451    -0.085   0.639  -0.630   0.264
 C1   C14 #20    C13 #19    H132      1   1   1   5     0     175.238     0.001   0.639  -0.630   0.264
 N2   C1 #9      C7 #6      N4        9   1   1  40     5      21.917     1.139   0.200  -0.800   1.500
 N2   C1 #9      C7 #6      C11       9   1   1   1     0     142.059     0.211   0.000   0.000   0.300
 N2   C1 #9      C14 #20    C13       9   1   1   1     0    -151.616     0.137   0.000   0.000   0.300
 N2   C1 #9      C14 #20    H141      9   1   1   5     0     -31.156     0.141   0.000   0.000   0.300
 N2   C1 #9      C14 #20    H142      9   1   1   5     0      84.578     0.108   0.000   0.000   0.300
 N2   C10 #16    N4 #11     CL2       9   3  40  12     0     146.904     1.163   0.000   3.900   0.000
 N2   C10 #16    O4 #13     C15       9   3   6   1     0      -2.554     0.011   0.000   5.500   0.000
 N4   C7 #6      C1 #9      C14      40   1   1   1     0     -96.247     0.198   0.000   0.000   0.300
 N4   C7 #6      C11 #17    C12      40   1   1   1     0      79.347     0.071   0.000   0.000   0.300
 N4   C7 #6      C11 #17    H111     40   1   1   5     0     -44.460     0.047   0.000   0.000   0.300
 N4   C7 #6      C11 #17    H112     40   1   1   5     0    -160.186     0.074   0.000   0.000   0.300
 N4   C10 #16    O4 #13     C15      40   3   6   1     0     178.202     0.005   0.000   5.500   0.000
 CL2  N4 #11     C7 #6      C11      12  40   1   1     0      81.774     0.073   0.000   0.000   0.250
 CL2  N4 #11     C10 #16    O4       12  40   3   6     0     -33.824     1.208   0.000   3.900   0.000
 O4   C15 #14    C16 #15    H161      6   1   1   5     0    -179.975     0.000  -0.654   1.072   0.279
 O4   C15 #14    C16 #15    H162      6   1   1   5     0     -59.092     0.294  -0.654   1.072   0.279
 O4   C15 #14    C16 #15    H163      6   1   1   5     0      59.144     0.295  -0.654   1.072   0.279
 C16  C15 #14    O4 #13     C10       1   1   6   3     0    -178.553     0.000  -0.547   0.000   0.320
 C10  N2 #10     C1 #9      C14       3   9   1   1     0     109.432     0.000   0.000   0.000   0.000
 C10  N4 #11     C7 #6      C11       3  40   1   1     0    -144.240     0.162   0.000   0.000   0.250
 C10  O4 #13     C15 #14    H151      3   6   1   5     0      61.890     0.420   0.572   0.000  -0.304
 C10  O4 #13     C15 #14    H152      3   6   1   5     0     -58.950     0.433   0.572   0.000  -0.304
 C11  C7 #6      C1 #9      C14       1   1   1   1     0      23.896     0.428   0.103   0.681   0.332
 C11  C12 #18    C13 #19    C14       1   1   1   1     0     -64.995     0.638   0.103   0.681   0.332
 C11  C12 #18    C13 #19    H131      1   1   1   5     0      57.141     0.050   0.639  -0.630   0.264
 C11  C12 #18    C13 #19    H132      1   1   1   5     0     174.660     0.001   0.639  -0.630   0.264
 C12  C13 #19    C14 #20    H141      1   1   1   5     0     -66.832    -0.079   0.639  -0.630   0.264
 C12  C13 #19    C14 #20    H142      1   1   1   5     0     179.285     0.000   0.639  -0.630   0.264
 C13  C12 #18    C11 #17    H111      1   1   1   5     0     179.287     0.000   0.639  -0.630   0.264
 C13  C12 #18    C11 #17    H112      1   1   1   5     0     -66.836    -0.079   0.639  -0.630   0.264
 C14  C13 #19    C12 #18    H121      1   1   1   5     0     174.659     0.001   0.639  -0.630   0.264
 C14  C13 #19    C12 #18    H122      1   1   1   5     0      57.141     0.050   0.639  -0.630   0.264
 H81  C8 #7      C9 #8      H91       5   1   1   5     0     -60.521    -0.838   0.284  -1.386   0.314
 H81  C8 #7      C9 #8      H92       5   1   1   5     0    -178.758     0.000   0.284  -1.386   0.314
 H81  C8 #7      C9 #8      H93       5   1   1   5     0      60.358    -0.835   0.284  -1.386   0.314
 H82  C8 #7      C9 #8      H91       5   1   1   5     0     178.688     0.000   0.284  -1.386   0.314
 H82  C8 #7      C9 #8      H92       5   1   1   5     0      60.450    -0.837   0.284  -1.386   0.314
 H82  C8 #7      C9 #8      H93       5   1   1   5     0     -60.433    -0.836   0.284  -1.386   0.314
 H111 C11 #17    C12 #18    H121      5   1   1   5     0     -60.252    -0.832   0.284  -1.386   0.314
 H111 C11 #17    C12 #18    H122      5   1   1   5     0      57.061    -0.755   0.284  -1.386   0.314
 H112 C11 #17    C12 #18    H121      5   1   1   5     0      53.626    -0.664   0.284  -1.386   0.314
 H112 C11 #17    C12 #18    H122      5   1   1   5     0     170.938    -0.015   0.284  -1.386   0.314
 H121 C12 #18    C13 #19    H131      5   1   1   5     0     -63.205    -0.896   0.284  -1.386   0.314
 H121 C12 #18    C13 #19    H132      5   1   1   5     0      54.314    -0.683   0.284  -1.386   0.314
 H122 C12 #18    C13 #19    H131      5   1   1   5     0     179.277     0.000   0.284  -1.386   0.314
 H122 C12 #18    C13 #19    H132      5   1   1   5     0     -63.204    -0.896   0.284  -1.386   0.314
 H131 C13 #19    C14 #20    H141      5   1   1   5     0     170.942    -0.015   0.284  -1.386   0.314
 H131 C13 #19    C14 #20    H142      5   1   1   5     0      57.059    -0.755   0.284  -1.386   0.314
 H132 C13 #19    C14 #20    H141      5   1   1   5     0      53.631    -0.664   0.284  -1.386   0.314
 H132 C13 #19    C14 #20    H142      5   1   1   5     0     -60.252    -0.832   0.284  -1.386   0.314
 H151 C15 #14    C16 #15    H161      5   1   1   5     0     -60.434    -0.836   0.284  -1.386   0.314
 H151 C15 #14    C16 #15    H162      5   1   1   5     0      60.449    -0.837   0.284  -1.386   0.314
 H151 C15 #14    C16 #15    H163      5   1   1   5     0     178.686     0.000   0.284  -1.386   0.314
 H152 C15 #14    C16 #15    H161      5   1   1   5     0      60.360    -0.835   0.284  -1.386   0.314
 H152 C15 #14    C16 #15    H162      5   1   1   5     0    -178.757     0.000   0.284  -1.386   0.314
 H152 C15 #14    C16 #15    H163      5   1   1   5     0     -60.521    -0.838   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.4991


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -53.275    21.739    65.524   -43.785   -71.240    -3.774

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      CL1 #1      2.930    1.787    3.376   -1.589    1.438  3.866  0.132 
 N1 #5      CL1 #1      3.810   -0.130    0.219   -0.349    1.796  3.952  0.137 
 C7 #6      CL1 #1      3.928   -0.134    0.180   -0.314   -1.540  4.017  0.136 
 C7 #6      O1 #4       3.526   -0.052    0.158   -0.211  -18.421  3.771  0.068 
 C8 #7      CL1 #1      4.315   -0.116    0.054   -0.170   -0.852  4.017  0.136 
 C8 #7      N3 #2       3.620   -0.046    0.186   -0.232   -7.203  3.914  0.070 
 C8 #7      N1 #5       2.712    2.400    3.770   -1.370  -17.572  3.867  0.069 
 C8 #7      C7 #6       4.179   -0.060    0.031   -0.092   13.524  3.938  0.068 
 C9 #8      C4 #3       3.650   -0.042    0.189   -0.231    0.000  3.961  0.068 
 C9 #8      N1 #5       4.206   -0.057    0.023   -0.080    0.000  3.867  0.069 
 C1 #9      O1 #4       3.526   -0.052    0.158   -0.210  -18.420  3.771  0.068 
 N2 #10     CL1 #1      3.068    1.321    2.738   -1.417    2.224  3.952  0.137 
 N2 #10     C4 #3       3.172    0.292    0.813   -0.521  -34.970  3.892  0.069 
 N2 #10     N1 #5       3.270    0.066    0.442   -0.376   36.337  3.789  0.072 
 N4 #11     CL1 #1      4.749   -0.075    0.014   -0.089    1.049  3.995  0.139 
 N4 #11     N3 #2       3.435    0.013    0.337   -0.324   10.270  3.890  0.072 
 N4 #11     C4 #3       3.346    0.110    0.512   -0.402  -18.069  3.938  0.070 
 CL2 #12    N3 #2       4.749   -0.075    0.014   -0.089    1.049  3.995  0.139 
 CL2 #12    C4 #3       4.211   -0.128    0.079   -0.207   -2.026  4.038  0.136 
 CL2 #12    N1 #5       3.068    1.321    2.738   -1.417    2.224  3.952  0.137 
 CL2 #12    C1 #9       3.928   -0.134    0.180   -0.315   -1.540  4.017  0.136 
 CL2 #12    N2 #10      3.810   -0.130    0.219   -0.349    1.796  3.952  0.137 
 O4 #13     C7 #6       3.526   -0.052    0.158   -0.210  -18.420  3.771  0.068 
 O4 #13     C1 #9       3.526   -0.052    0.158   -0.211  -18.421  3.771  0.068 
 O4 #13     CL2 #12     2.930    1.788    3.377   -1.589    1.438  3.866  0.132 
 C15 #14    C1 #9       4.179   -0.060    0.031   -0.092   13.524  3.938  0.068 
 C15 #14    N2 #10      2.712    2.400    3.770   -1.370  -17.572  3.867  0.069 
 C15 #14    N4 #11      3.620   -0.046    0.186   -0.232   -7.203  3.914  0.070 
 C15 #14    CL2 #12     4.315   -0.116    0.054   -0.170   -0.852  4.017  0.136 
 C16 #15    N2 #10      4.206   -0.057    0.023   -0.080    0.000  3.867  0.069 
 C10 #16    CL1 #1      4.211   -0.128    0.079   -0.207   -2.026  4.038  0.136 
 C10 #16    N3 #2       3.346    0.110    0.512   -0.402  -18.069  3.938  0.070 
 C10 #16    C4 #3       3.571   -0.012    0.265   -0.277   38.749  3.984  0.068 
 C10 #16    N1 #5       3.172    0.292    0.813   -0.521  -34.970  3.892  0.069 
 C10 #16    C16 #15     3.650   -0.042    0.189   -0.231    0.000  3.961  0.068 
 C11 #17    N3 #2       3.277    0.164    0.607   -0.443    0.000  3.914  0.070 
 C11 #17    C4 #3       3.172    0.396    0.969   -0.573    0.000  3.961  0.068 
 C11 #17    N2 #10      3.784   -0.068    0.091   -0.160    0.000  3.867  0.069 
 C11 #17    CL2 #12     3.389    0.263    1.084   -0.822    0.000  4.017  0.136 
 C11 #17    C10 #16     3.556   -0.014    0.260   -0.274    0.000  3.961  0.068 
 C12 #18    N3 #2       3.839   -0.069    0.090   -0.159    0.000  3.914  0.070 
 C12 #18    C4 #3       4.214   -0.060    0.030   -0.090    0.000  3.961  0.068 
 C12 #18    N1 #5       3.778   -0.068    0.093   -0.161    0.000  3.867  0.069 
 C12 #18    C1 #9       2.980    0.938    1.763   -0.825    0.000  3.938  0.068 
 C12 #18    N2 #10      4.071   -0.063    0.036   -0.099    0.000  3.867  0.069 
 C12 #18    N4 #11      3.216    0.252    0.753   -0.501    0.000  3.914  0.070 
 C12 #18    CL2 #12     4.424   -0.106    0.039   -0.144    0.000  4.017  0.136 
 C12 #18    C10 #16     4.024   -0.067    0.055   -0.122    0.000  3.961  0.068 
 C13 #19    CL1 #1      4.424   -0.106    0.039   -0.144    0.000  4.017  0.136 
 C13 #19    N3 #2       3.216    0.252    0.753   -0.501    0.000  3.914  0.070 
 C13 #19    C4 #3       4.024   -0.067    0.055   -0.122    0.000  3.961  0.068 
 C13 #19    N1 #5       4.071   -0.063    0.036   -0.099    0.000  3.867  0.069 
 C13 #19    C7 #6       2.980    0.938    1.762   -0.825    0.000  3.938  0.068 
 C13 #19    N2 #10      3.778   -0.068    0.093   -0.161    0.000  3.867  0.069 
 C13 #19    N4 #11      3.839   -0.069    0.090   -0.159    0.000  3.914  0.070 
 C13 #19    C10 #16     4.214   -0.060    0.030   -0.090    0.000  3.961  0.068 
 C14 #20    CL1 #1      3.389    0.263    1.084   -0.822    0.000  4.017  0.136 
 C14 #20    C4 #3       3.556   -0.014    0.260   -0.274    0.000  3.961  0.068 
 C14 #20    N1 #5       3.784   -0.068    0.091   -0.160    0.000  3.867  0.069 
 C14 #20    N4 #11      3.277    0.164    0.607   -0.443    0.000  3.914  0.070 
 C14 #20    C10 #16     3.172    0.396    0.969   -0.573    0.000  3.961  0.068 
 C14 #20    C11 #17     2.999    0.858    1.650   -0.791    0.000  3.938  0.068 
 H81 #21    C4 #3       2.651    0.604    1.025   -0.421    0.000  3.633  0.027 
 H81 #21    N1 #5       2.678    0.353    0.699   -0.346    0.000  3.489  0.031 
 H82 #22    C4 #3       2.670    0.553    0.955   -0.402    0.000  3.633  0.027 
 H82 #22    N1 #5       2.685    0.341    0.682   -0.341    0.000  3.489  0.031 
 H91 #23    C4 #3       3.921   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H91 #23    O1 #4       2.643    0.234    0.547   -0.313    0.000  3.325  0.035 
 H91 #23    H81 #21     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H91 #23    H82 #22     3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H92 #24    O1 #4       2.643    0.234    0.548   -0.313    0.000  3.325  0.035 
 H92 #24    H81 #21     3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H92 #24    H82 #22     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H93 #25    O1 #4       3.350   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H93 #25    H81 #21     2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H93 #25    H82 #22     2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H111 #26   C4 #3       3.913   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H111 #26   N1 #5       2.904    0.085    0.290   -0.206    0.000  3.489  0.031 
 H111 #26   C1 #9       3.567   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H111 #26   N4 #11      2.637    0.549    0.966   -0.417    0.000  3.563  0.030 
 H111 #26   CL2 #12     3.002    0.259    0.676   -0.418    0.000  3.713  0.053 
 H111 #26   C13 #19     3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H112 #27   N3 #2       3.257   -0.015    0.091   -0.107    0.000  3.563  0.030 
 H112 #27   C4 #3       2.994    0.093    0.286   -0.193    0.000  3.633  0.027 
 H112 #27   N1 #5       2.466    0.991    1.577   -0.586    0.000  3.489  0.031 
 H112 #27   C1 #9       3.116    0.022    0.165   -0.143    0.000  3.599  0.028 
 H112 #27   N4 #11      3.390   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H112 #27   CL2 #12     4.163   -0.038    0.012   -0.050    0.000  3.713  0.053 
 H112 #27   C13 #19     2.759    0.324    0.639   -0.314    0.000  3.599  0.028 
 H112 #27   C14 #20     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H121 #28   C7 #6       3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H121 #28   C14 #20     3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H121 #28   H111 #26    2.474    0.057    0.199   -0.142    0.000  2.970  0.022 
 H121 #28   H112 #27    2.403    0.105    0.276   -0.171    0.000  2.970  0.022 
 H122 #29   C7 #6       2.885    0.161    0.396   -0.236    0.000  3.599  0.028 
 H122 #29   C1 #9       3.263   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H122 #29   N4 #11      3.012    0.054    0.232   -0.177    0.000  3.563  0.030 
 H122 #29   CL2 #12     4.205   -0.036    0.010   -0.046    0.000  3.713  0.053 
 H122 #29   C10 #16     3.745   -0.026    0.019   -0.045    0.000  3.633  0.027 
 H122 #29   C14 #20     2.722    0.390    0.732   -0.342    0.000  3.599  0.028 
 H122 #29   H111 #26    2.468    0.061    0.205   -0.144    0.000  2.970  0.022 
 H122 #29   H112 #27    3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H131 #30   CL1 #1      4.205   -0.036    0.010   -0.046    0.000  3.713  0.053 
 H131 #30   N3 #2       3.012    0.054    0.232   -0.177    0.000  3.563  0.030 
 H131 #30   C4 #3       3.745   -0.026    0.019   -0.045    0.000  3.633  0.027 
 H131 #30   C7 #6       3.263   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H131 #30   C1 #9       2.885    0.161    0.396   -0.236    0.000  3.599  0.028 
 H131 #30   C11 #17     2.722    0.390    0.732   -0.342    0.000  3.599  0.028 
 H131 #30   H112 #27    2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H131 #30   H121 #28    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H131 #30   H122 #29    3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H132 #31   C1 #9       3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H132 #31   C11 #17     3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H132 #31   H121 #28    2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H132 #31   H122 #29    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H141 #32   CL1 #1      4.163   -0.038    0.012   -0.050    0.000  3.713  0.053 
 H141 #32   N3 #2       3.390   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H141 #32   C7 #6       3.116    0.022    0.165   -0.143    0.000  3.599  0.028 
 H141 #32   N2 #10      2.466    0.991    1.577   -0.586    0.000  3.489  0.031 
 H141 #32   N4 #11      3.257   -0.015    0.091   -0.107    0.000  3.563  0.030 
 H141 #32   C10 #16     2.994    0.093    0.286   -0.193    0.000  3.633  0.027 
 H141 #32   C11 #17     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H141 #32   C12 #18     2.759    0.324    0.639   -0.314    0.000  3.599  0.028 
 H141 #32   H122 #29    2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H141 #32   H131 #30    3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H141 #32   H132 #31    2.403    0.105    0.276   -0.171    0.000  2.970  0.022 
 H142 #33   CL1 #1      3.002    0.259    0.676   -0.418    0.000  3.713  0.053 
 H142 #33   N3 #2       2.637    0.549    0.966   -0.417    0.000  3.563  0.030 
 H142 #33   C7 #6       3.566   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H142 #33   N2 #10      2.904    0.085    0.290   -0.206    0.000  3.489  0.031 
 H142 #33   C10 #16     3.913   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H142 #33   C12 #18     3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H142 #33   H131 #30    2.468    0.061    0.205   -0.144    0.000  2.970  0.022 
 H142 #33   H132 #31    2.474    0.058    0.199   -0.142    0.000  2.970  0.022 
 H151 #34   N2 #10      2.685    0.341    0.682   -0.341    0.000  3.489  0.031 
 H151 #34   C10 #16     2.670    0.553    0.955   -0.402    0.000  3.633  0.027 
 H152 #35   N2 #10      2.678    0.353    0.699   -0.346    0.000  3.489  0.031 
 H152 #35   C10 #16     2.651    0.604    1.025   -0.421    0.000  3.633  0.027 
 H161 #36   O4 #13      3.350   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H161 #36   H151 #34    2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H161 #36   H152 #35    2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H162 #37   O4 #13      2.643    0.234    0.548   -0.313    0.000  3.325  0.035 
 H162 #37   H151 #34    2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H162 #37   H152 #35    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H163 #38   O4 #13      2.643    0.234    0.547   -0.313    0.000  3.325  0.035 
 H163 #38   C10 #16     3.921   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H163 #38   H151 #34    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H163 #38   H152 #35    2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEJYOJ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        75    F1 #2        11    F2 #3        11    F3 #4        11
 F4 #5        11    N1 #6        40    C1 #7         1    C2 #8         3
 C3 #9         1    C4 #10        1    H31 #11       5    H32 #12       5
 H33 #13       5    H41 #14       5    H42 #15       5    H43 #16       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       -P=C   F1 #2       F      F2 #3       F      F3 #4       F   
 F4 #5       F      N1 #6       NC=P   C1 #7       CR     C2 #8       C=P 
 C3 #9       CR     C4 #10      CR     H31 #11     HC     H32 #12     HC  
 H33 #13     HC     H41 #14     HC     H42 #15     HC     H43 #16     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.502    F1 #2     -0.222    F2 #3     -0.340    F3 #4     -0.340
 F4 #5     -0.340    N1 #6     -0.788    C1 #7      1.275    C2 #8      0.519
 C3 #9      0.369    C4 #10     0.369    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    H41 #14    0.000    H42 #15    0.000    H43 #16    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    F1 #2      0.000    F2 #3      0.000    F3 #4      0.000
 F4 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    H41 #14    0.000    H42 #15    0.000    H43 #16    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -54.17030
 
 Bond Stretching          0.24770
 Angle Bending            1.22759
 Out-of-Plane Bending    -0.10613
 Stretch-Bend             0.15844
 Bond Torsion
     Rotatable Bonds      1.39837
     Ring Bonds           0.00000
     Total Torsion        1.39837
 Nonbonded
     vdW Repulsion       19.57048
     vdW Attraction     -10.58345
     Net vdW              8.98703
 Electrostatic          -66.08329
 
     RMS gradient =  2.12E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      C1 #7         75    1     0      1.860    1.858    0.002     0.001     2.547
 P1 #1      C2 #8         75    3     0      1.702    1.710   -0.008     0.018     4.191
 F1 #2      C2 #8         11    3     0      1.339    1.340   -0.001     0.001     6.570
 F2 #3      C1 #7         11    1     0      1.365    1.360    0.005     0.012     6.011
 F3 #4      C1 #7         11    1     0      1.362    1.360    0.002     0.002     6.011
 F4 #5      C1 #7         11    1     0      1.362    1.360    0.002     0.003     6.011
 N1 #6      C2 #8         40    3     0      1.383    1.370    0.013     0.069     6.110
 N1 #6      C3 #9         40    1     0      1.460    1.446    0.014     0.066     4.922
 N1 #6      C4 #10        40    1     0      1.460    1.446    0.014     0.068     4.922
 C3 #9      H31 #11        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #9      H32 #12        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #9      H33 #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #10     H41 #14        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #10     H42 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #10     H43 #16        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     0.2477


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C2     1   75    3    0      96.537     96.779     -0.242      0.001      1.138
 C2   N1 #6      C3     3   40    1    0     122.665    118.319      4.346      0.404      1.007
 C2   N1 #6      C4     3   40    1    0     118.861    118.319      0.542      0.006      1.007
 C3   N1 #6      C4     1   40    1    0     115.195    113.703      1.492      0.051      1.064
 P1   C1 #7      F2    75    1   11    0     112.083    114.378     -2.295      0.104      0.884
 P1   C1 #7      F3    75    1   11    0     113.968    114.378     -0.410      0.003      0.884
 P1   C1 #7      F4    75    1   11    0     113.806    114.378     -0.572      0.006      0.884
 F2   C1 #7      F3    11    1   11    0     105.095    106.081     -0.986      0.035      1.638
 F2   C1 #7      F4    11    1   11    0     105.055    106.081     -1.026      0.038      1.638
 F3   C1 #7      F4    11    1   11    0     106.026    106.081     -0.055      0.000      1.638
 P1   C2 #8      F1    75    3   11    0     120.754    120.964     -0.210      0.001      0.850
 P1   C2 #8      N1    75    3   40    0     126.402    122.163      4.239      0.302      0.790
 F1   C2 #8      N1    11    3   40    0     112.844    113.244     -0.400      0.005      1.296
 N1   C3 #9      H31   40    1    5    0     111.250    109.870      1.380      0.030      0.719
 N1   C3 #9      H32   40    1    5    0     111.499    109.870      1.629      0.041      0.719
 N1   C3 #9      H33   40    1    5    0     110.471    109.870      0.601      0.006      0.719
 H31  C3 #9      H32    5    1    5    0     106.422    108.836     -2.414      0.067      0.516
 H31  C3 #9      H33    5    1    5    0     109.233    108.836      0.397      0.002      0.516
 H32  C3 #9      H33    5    1    5    0     107.816    108.836     -1.020      0.012      0.516
 N1   C4 #10     H41   40    1    5    0     111.459    109.870      1.589      0.039      0.719
 N1   C4 #10     H42   40    1    5    0     110.197    109.870      0.327      0.002      0.719
 N1   C4 #10     H43   40    1    5    0     111.054    109.870      1.184      0.022      0.719
 H41  C4 #10     H42    5    1    5    0     108.493    108.836     -0.343      0.001      0.516
 H41  C4 #10     H43    5    1    5    0     106.784    108.836     -2.052      0.048      0.516
 H42  C4 #10     H43    5    1    5    0     108.735    108.836     -0.101      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.2276


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C2     1   75    3    0      96.537     -0.242      0.002      0.000      0.300
 C2   P1 #1      C1     3   75    1    0      96.537     -0.242     -0.008      0.001      0.300
 C2   N1 #6      C3     3   40    1    0     122.665      4.346      0.013      0.041      0.300
 C3   N1 #6      C2     1   40    3    0     122.665      4.346      0.014      0.045      0.300
 C2   N1 #6      C4     3   40    1    0     118.861      0.542      0.013      0.005      0.300
 C4   N1 #6      C2     1   40    3    0     118.861      0.542      0.014      0.006      0.300
 C3   N1 #6      C4     1   40    1    0     115.195      1.492      0.014      0.016      0.300
 C4   N1 #6      C3     1   40    1    0     115.195      1.492      0.014      0.016      0.300
 P1   C1 #7      F2    75    1   11    0     112.083     -2.295      0.002     -0.006      0.500
 F2   C1 #7      P1    11    1   75    0     112.083     -2.295      0.005     -0.009      0.300
 P1   C1 #7      F3    75    1   11    0     113.968     -0.410      0.002     -0.001      0.500
 F3   C1 #7      P1    11    1   75    0     113.968     -0.410      0.002     -0.001      0.300
 P1   C1 #7      F4    75    1   11    0     113.806     -0.572      0.002     -0.002      0.500
 F4   C1 #7      P1    11    1   75    0     113.806     -0.572      0.002     -0.001      0.300
 F2   C1 #7      F3    11    1   11    0     105.095     -0.986      0.005     -0.008      0.586
 F3   C1 #7      F2    11    1   11    0     105.095     -0.986      0.002     -0.003      0.586
 F2   C1 #7      F4    11    1   11    0     105.055     -1.026      0.005     -0.008      0.586
 F4   C1 #7      F2    11    1   11    0     105.055     -1.026      0.002     -0.004      0.586
 F3   C1 #7      F4    11    1   11    0     106.026     -0.055      0.002      0.000      0.586
 F4   C1 #7      F3    11    1   11    0     106.026     -0.055      0.002      0.000      0.586
 P1   C2 #8      F1    75    3   11    0     120.754     -0.210     -0.008      0.002      0.500
 F1   C2 #8      P1    11    3   75    0     120.754     -0.210     -0.001      0.000      0.300
 P1   C2 #8      N1    75    3   40    0     126.402      4.239     -0.008     -0.041      0.500
 N1   C2 #8      P1    40    3   75    0     126.402      4.239      0.013      0.040      0.300
 F1   C2 #8      N1    11    3   40    0     112.844     -0.400     -0.001      0.000      0.300
 N1   C2 #8      F1    40    3   11    0     112.844     -0.400      0.013     -0.004      0.300
 N1   C3 #9      H31   40    1    5    0     111.250      1.380      0.014      0.016      0.335
 H31  C3 #9      N1     5    1   40    0     111.250      1.380      0.002      0.000      0.023
 N1   C3 #9      H32   40    1    5    0     111.499      1.629      0.014      0.019      0.335
 H32  C3 #9      N1     5    1   40    0     111.499      1.629      0.003      0.000      0.023
 N1   C3 #9      H33   40    1    5    0     110.471      0.601      0.014      0.007      0.335
 H33  C3 #9      N1     5    1   40    0     110.471      0.601      0.002      0.000      0.023
 H31  C3 #9      H32    5    1    5    0     106.422     -2.414      0.002     -0.001      0.115
 H32  C3 #9      H31    5    1    5    0     106.422     -2.414      0.003     -0.002      0.115
 H31  C3 #9      H33    5    1    5    0     109.233      0.397      0.002      0.000      0.115
 H33  C3 #9      H31    5    1    5    0     109.233      0.397      0.002      0.000      0.115
 H32  C3 #9      H33    5    1    5    0     107.816     -1.020      0.003     -0.001      0.115
 H33  C3 #9      H32    5    1    5    0     107.816     -1.020      0.002     -0.001      0.115
 N1   C4 #10     H41   40    1    5    0     111.459      1.589      0.014      0.019      0.335
 H41  C4 #10     N1     5    1   40    0     111.459      1.589      0.002      0.000      0.023
 N1   C4 #10     H42   40    1    5    0     110.197      0.327      0.014      0.004      0.335
 H42  C4 #10     N1     5    1   40    0     110.197      0.327      0.002      0.000      0.023
 N1   C4 #10     H43   40    1    5    0     111.054      1.184      0.014      0.014      0.335
 H43  C4 #10     N1     5    1   40    0     111.054      1.184      0.002      0.000      0.023
 H41  C4 #10     H42    5    1    5    0     108.493     -0.343      0.002      0.000      0.115
 H42  C4 #10     H41    5    1    5    0     108.493     -0.343      0.002      0.000      0.115
 H41  C4 #10     H43    5    1    5    0     106.784     -2.052      0.002     -0.001      0.115
 H43  C4 #10     H41    5    1    5    0     106.784     -2.052      0.002     -0.001      0.115
 H42  C4 #10     H43    5    1    5    0     108.735     -0.101      0.002      0.000      0.115
 H43  C4 #10     H42    5    1    5    0     108.735     -0.101      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1584


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C3   C4 #10         3 40  1  1       -18.681      -0.038     -0.005
 C2   N1   C4   C3 #9          3 40  1  1        17.932      -0.035     -0.005
 C3   N1   C4   C2 #8          1 40  1  3       -17.337      -0.033     -0.005
 P1   C2   F1   N1 #6         75  3 11 40        -0.190       0.000      0.130
 P1   C2   N1   F1 #2         75  3 40 11         0.203       0.000      0.130
 F1   C2   N1   P1 #1         11  3 40 75        -0.177       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1061


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C2 #8      N1 #6      C3       75   3  40   1     0      12.824     0.192   0.000   3.900   0.000
 P1   C2 #8      N1 #6      C4       75   3  40   1     0     171.372     0.088   0.000   3.900   0.000
 F1   C2 #8      P1 #1      C1       11   3  75   1     0       0.004     0.000   0.000  19.000   0.000
 F1   C2 #8      N1 #6      C3       11   3  40   1     0    -167.396     0.186   0.000   3.900   0.000
 F1   C2 #8      N1 #6      C4       11   3  40   1     0      -8.848     0.092   0.000   3.900   0.000
 F2   C1 #7      P1 #1      C2       11   1  75   3     0     179.847     0.000   0.000   0.000   0.000
 F3   C1 #7      P1 #1      C2       11   1  75   3     0     -60.948     0.000   0.000   0.000   0.000
 F4   C1 #7      P1 #1      C2       11   1  75   3     0      60.811     0.000   0.000   0.000   0.000
 N1   C2 #8      P1 #1      C1       40   3  75   1     0     179.768     0.000   0.000  19.000   0.000
 C2   N1 #6      C3 #9      H31       3  40   1   5     0     -54.706     0.005   0.000   0.000   0.250
 C2   N1 #6      C3 #9      H32       3  40   1   5     0    -173.338     0.008   0.000   0.000   0.250
 C2   N1 #6      C3 #9      H33       3  40   1   5     0      66.790     0.008   0.000   0.000   0.250
 C2   N1 #6      C4 #10     H41       3  40   1   5     0     163.647     0.043   0.000   0.000   0.250
 C2   N1 #6      C4 #10     H42       3  40   1   5     0     -75.839     0.041   0.000   0.000   0.250
 C2   N1 #6      C4 #10     H43       3  40   1   5     0      44.713     0.038   0.000   0.000   0.250
 C3   N1 #6      C4 #10     H41       1  40   1   5     0     -36.246     0.085   0.000   0.000   0.250
 C3   N1 #6      C4 #10     H42       1  40   1   5     0      84.269     0.088   0.000   0.000   0.250
 C3   N1 #6      C4 #10     H43       1  40   1   5     0    -155.179     0.092   0.000   0.000   0.250
 C4   N1 #6      C3 #9      H31       1  40   1   5     0     146.025     0.151   0.000   0.000   0.250
 C4   N1 #6      C3 #9      H32       1  40   1   5     0      27.392     0.142   0.000   0.000   0.250
 C4   N1 #6      C3 #9      H33       1  40   1   5     0     -92.479     0.141   0.000   0.000   0.250

   TOTAL TORSION STRAIN ENERGY =     1.3984


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -55.698     8.987    19.570   -10.583   -66.083     1.398

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 F3 #4      F1 #2       2.677   -0.011    0.321   -0.331    9.193  2.992  0.080 
 F4 #5      F1 #2       2.672   -0.008    0.327   -0.335    9.207  2.992  0.080 
 C1 #7      F1 #2       2.691    0.854    1.539   -0.685  -25.722  3.604  0.052 
 C1 #7      N1 #6       4.030   -0.067    0.048   -0.115  -61.338  3.914  0.070 
 C2 #8      F2 #3       3.915   -0.043    0.019   -0.062  -11.092  3.638  0.050 
 C2 #8      F3 #4       3.027    0.138    0.471   -0.333  -14.294  3.638  0.050 
 C2 #8      F4 #5       3.023    0.142    0.478   -0.336  -14.313  3.638  0.050 
 C3 #9      P1 #1       3.197    2.604    4.394   -1.790  -14.223  4.393  0.115 
 C3 #9      F1 #2       3.637   -0.051    0.046   -0.097   -5.535  3.604  0.052 
 C4 #10     P1 #1       4.071   -0.078    0.299   -0.377  -11.207  4.393  0.115 
 C4 #10     F1 #2       2.615    1.218    2.040   -0.823   -7.658  3.604  0.052 
 H31 #11    P1 #1       2.996    1.000    1.632   -0.632    0.000  4.182  0.037 
 H31 #11    C2 #8       2.793    0.305    0.607   -0.302    0.000  3.633  0.027 
 H31 #11    C4 #10      3.341   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H32 #12    P1 #1       4.266   -0.036    0.028   -0.064    0.000  4.182  0.037 
 H32 #12    C2 #8       3.399   -0.021    0.064   -0.085    0.000  3.633  0.027 
 H32 #12    C4 #10      2.561    0.828    1.335   -0.506    0.000  3.599  0.028 
 H33 #13    P1 #1       3.321    0.247    0.575   -0.327    0.000  4.182  0.037 
 H33 #13    C2 #8       2.858    0.215    0.476   -0.260    0.000  3.633  0.027 
 H33 #13    C4 #10      2.998    0.075    0.259   -0.184    0.000  3.599  0.028 
 H41 #14    C2 #8       3.356   -0.018    0.074   -0.092    0.000  3.633  0.027 
 H41 #14    C3 #9       2.603    0.688    1.144   -0.457    0.000  3.599  0.028 
 H41 #14    H32 #12     2.222    0.347    0.629   -0.282    0.000  2.970  0.022 
 H42 #15    P1 #1       4.417   -0.033    0.018   -0.051    0.000  4.182  0.037 
 H42 #15    F1 #2       2.876   -0.038    0.063   -0.101    0.000  2.981  0.040 
 H42 #15    C2 #8       2.862    0.211    0.469   -0.258    0.000  3.633  0.027 
 H42 #15    C3 #9       2.929    0.122    0.336   -0.214    0.000  3.599  0.028 
 H42 #15    H32 #12     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H42 #15    H33 #13     3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H43 #16    P1 #1       4.355   -0.035    0.022   -0.056    0.000  4.182  0.037 
 H43 #16    F1 #2       2.349    0.305    0.679   -0.375    0.000  2.981  0.040 
 H43 #16    C2 #8       2.666    0.565    0.971   -0.407    0.000  3.633  0.027 
 H43 #16    C3 #9       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEKXEZ
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 N1 #5         8    N2 #6         8    H1 #7        23    H2 #8        23
 H3 #9        23    H21 #10       5    H22 #11       5    H23 #12       5
 H31 #13       5    H32 #14       5    H33 #15       5    H41 #16       5
 H42 #17       5    H43 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 N1 #5       NR     N2 #6       NR     H1 #7       HNR    H2 #8       HNR 
 H3 #9       HNR    H21 #10     HC     H22 #11     HC     H23 #12     HC  
 H31 #13     HC     H32 #14     HC     H33 #15     HC     H41 #16     HC  
 H42 #17     HC     H43 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.270    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N1 #5     -0.630    N2 #6     -0.720    H1 #7      0.360    H2 #8      0.360
 H3 #9      0.360    H21 #10    0.000    H22 #11    0.000    H23 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H21 #10    0.000    H22 #11    0.000    H23 #12    0.000
 H31 #13    0.000    H32 #14    0.000    H33 #15    0.000    H41 #16    0.000
 H42 #17    0.000    H43 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     47.02326
 
 Bond Stretching          1.30479
 Angle Bending            3.44905
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.68853
 Bond Torsion
     Rotatable Bonds     -9.15662
     Ring Bonds           0.00000
     Total Torsion       -9.15662
 Nonbonded
     vdW Repulsion       22.79005
     vdW Attraction     -13.11270
     Net vdW              9.67736
 Electrostatic           41.06016
 
     RMS gradient =  1.77E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.538    1.508    0.030     0.264     4.258
 C1 #1      C3 #3          1    1     0      1.538    1.508    0.030     0.265     4.258
 C1 #1      C4 #4          1    1     0      1.541    1.508    0.033     0.320     4.258
 C1 #1      N1 #5          1    8     0      1.481    1.451    0.030     0.305     5.084
 C2 #2      H21 #10        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #2      H22 #11        1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #2      H23 #12        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #3      H31 #13        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #3      H32 #14        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #3      H33 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H41 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #4      H42 #17        1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #4      H43 #18        1    5     0      1.097    1.093    0.004     0.005     4.766
 N1 #5      N2 #6          8    8     0      1.440    1.420    0.020     0.088     3.264
 N1 #5      H1 #7          8   23     0      1.026    1.019    0.007     0.021     6.490
 N2 #6      H2 #8          8   23     0      1.021    1.019    0.002     0.003     6.490
 N2 #6      H3 #9          8   23     0      1.023    1.019    0.004     0.007     6.490

      TOTAL BOND STRAIN ENERGY =     1.3048


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1    1    1    0     110.357    109.608      0.749      0.010      0.851
 C2   C1 #1      C4     1    1    1    0     108.236    109.608     -1.372      0.035      0.851
 C2   C1 #1      N1     1    1    8    0     111.961    108.290      3.671      0.224      0.777
 C3   C1 #1      C4     1    1    1    0     108.355    109.608     -1.253      0.030      0.851
 C3   C1 #1      N1     1    1    8    0     111.688    108.290      3.398      0.192      0.777
 C4   C1 #1      N1     1    1    8    0     106.028    108.290     -2.262      0.089      0.777
 C1   C2 #2      H21    1    1    5    0     110.893    110.549      0.344      0.002      0.636
 C1   C2 #2      H22    1    1    5    0     111.962    110.549      1.413      0.028      0.636
 C1   C2 #2      H23    1    1    5    0     111.306    110.549      0.757      0.008      0.636
 H21  C2 #2      H22    5    1    5    0     107.072    108.836     -1.764      0.036      0.516
 H21  C2 #2      H23    5    1    5    0     107.446    108.836     -1.390      0.022      0.516
 H22  C2 #2      H23    5    1    5    0     107.944    108.836     -0.892      0.009      0.516
 C1   C3 #3      H31    1    1    5    0     111.348    110.549      0.799      0.009      0.636
 C1   C3 #3      H32    1    1    5    0     110.854    110.549      0.305      0.001      0.636
 C1   C3 #3      H33    1    1    5    0     112.031    110.549      1.482      0.030      0.636
 H31  C3 #3      H32    5    1    5    0     107.414    108.836     -1.422      0.023      0.516
 H31  C3 #3      H33    5    1    5    0     107.879    108.836     -0.957      0.010      0.516
 H32  C3 #3      H33    5    1    5    0     107.092    108.836     -1.744      0.035      0.516
 C1   C4 #4      H41    1    1    5    0     111.123    110.549      0.574      0.005      0.636
 C1   C4 #4      H42    1    1    5    0     111.396    110.549      0.847      0.010      0.636
 C1   C4 #4      H43    1    1    5    0     111.538    110.549      0.989      0.014      0.636
 H41  C4 #4      H42    5    1    5    0     107.457    108.836     -1.379      0.022      0.516
 H41  C4 #4      H43    5    1    5    0     107.388    108.836     -1.448      0.024      0.516
 H42  C4 #4      H43    5    1    5    0     107.732    108.836     -1.104      0.014      0.516
 C1   N1 #5      N2     1    8    8    0     114.076    105.708      8.368      1.947      1.347
 C1   N1 #5      H1     1    8   23    0     109.703    109.062      0.641      0.007      0.763
 N2   N1 #5      H1     8    8   23    0     111.178    108.917      2.261      0.087      0.792
 N1   N2 #6      H2     8    8   23    0     113.742    108.917      4.825      0.391      0.792
 N1   N2 #6      H3     8    8   23    0     111.625    108.917      2.708      0.125      0.792
 H2   N2 #6      H3    23    8   23    0     106.983    105.998      0.985      0.013      0.595

     TOTAL ANGLE STRAIN ENERGY =     3.4490


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1    1    1    0     110.357      0.749      0.030      0.012      0.206
 C3   C1 #1      C2     1    1    1    0     110.357      0.749      0.030      0.012      0.206
 C2   C1 #1      C4     1    1    1    0     108.236     -1.372      0.030     -0.021      0.206
 C4   C1 #1      C2     1    1    1    0     108.236     -1.372      0.033     -0.024      0.206
 C2   C1 #1      N1     1    1    8    0     111.961      3.671      0.030      0.038      0.136
 N1   C1 #1      C2     8    1    1    0     111.961      3.671      0.030      0.077      0.282
 C3   C1 #1      C4     1    1    1    0     108.355     -1.253      0.030     -0.020      0.206
 C4   C1 #1      C3     1    1    1    0     108.355     -1.253      0.033     -0.022      0.206
 C3   C1 #1      N1     1    1    8    0     111.688      3.398      0.030      0.035      0.136
 N1   C1 #1      C3     8    1    1    0     111.688      3.398      0.030      0.072      0.282
 C4   C1 #1      N1     1    1    8    0     106.028     -2.262      0.033     -0.026      0.136
 N1   C1 #1      C4     8    1    1    0     106.028     -2.262      0.030     -0.048      0.282
 C1   C2 #2      H21    1    1    5    0     110.893      0.344      0.030      0.006      0.227
 H21  C2 #2      C1     5    1    1    0     110.893      0.344      0.003      0.000      0.070
 C1   C2 #2      H22    1    1    5    0     111.962      1.413      0.030      0.024      0.227
 H22  C2 #2      C1     5    1    1    0     111.962      1.413      0.003      0.001      0.070
 C1   C2 #2      H23    1    1    5    0     111.306      0.757      0.030      0.013      0.227
 H23  C2 #2      C1     5    1    1    0     111.306      0.757      0.003      0.000      0.070
 H21  C2 #2      H22    5    1    5    0     107.072     -1.764      0.003     -0.002      0.115
 H22  C2 #2      H21    5    1    5    0     107.072     -1.764      0.003     -0.001      0.115
 H21  C2 #2      H23    5    1    5    0     107.446     -1.390      0.003     -0.001      0.115
 H23  C2 #2      H21    5    1    5    0     107.446     -1.390      0.003     -0.001      0.115
 H22  C2 #2      H23    5    1    5    0     107.944     -0.892      0.003     -0.001      0.115
 H23  C2 #2      H22    5    1    5    0     107.944     -0.892      0.003     -0.001      0.115
 C1   C3 #3      H31    1    1    5    0     111.348      0.799      0.030      0.014      0.227
 H31  C3 #3      C1     5    1    1    0     111.348      0.799      0.003      0.000      0.070
 C1   C3 #3      H32    1    1    5    0     110.854      0.305      0.030      0.005      0.227
 H32  C3 #3      C1     5    1    1    0     110.854      0.305      0.003      0.000      0.070
 C1   C3 #3      H33    1    1    5    0     112.031      1.482      0.030      0.026      0.227
 H33  C3 #3      C1     5    1    1    0     112.031      1.482      0.002      0.001      0.070
 H31  C3 #3      H32    5    1    5    0     107.414     -1.422      0.003     -0.001      0.115
 H32  C3 #3      H31    5    1    5    0     107.414     -1.422      0.003     -0.001      0.115
 H31  C3 #3      H33    5    1    5    0     107.879     -0.957      0.003     -0.001      0.115
 H33  C3 #3      H31    5    1    5    0     107.879     -0.957      0.002     -0.001      0.115
 H32  C3 #3      H33    5    1    5    0     107.092     -1.744      0.003     -0.002      0.115
 H33  C3 #3      H32    5    1    5    0     107.092     -1.744      0.002     -0.001      0.115
 C1   C4 #4      H41    1    1    5    0     111.123      0.574      0.033      0.011      0.227
 H41  C4 #4      C1     5    1    1    0     111.123      0.574      0.003      0.000      0.070
 C1   C4 #4      H42    1    1    5    0     111.396      0.847      0.033      0.016      0.227
 H42  C4 #4      C1     5    1    1    0     111.396      0.847      0.004      0.001      0.070
 C1   C4 #4      H43    1    1    5    0     111.538      0.989      0.033      0.019      0.227
 H43  C4 #4      C1     5    1    1    0     111.538      0.989      0.004      0.001      0.070
 H41  C4 #4      H42    5    1    5    0     107.457     -1.379      0.003     -0.001      0.115
 H42  C4 #4      H41    5    1    5    0     107.457     -1.379      0.004     -0.001      0.115
 H41  C4 #4      H43    5    1    5    0     107.388     -1.448      0.003     -0.001      0.115
 H43  C4 #4      H41    5    1    5    0     107.388     -1.448      0.004     -0.002      0.115
 H42  C4 #4      H43    5    1    5    0     107.732     -1.104      0.004     -0.001      0.115
 H43  C4 #4      H42    5    1    5    0     107.732     -1.104      0.004     -0.001      0.115
 C1   N1 #5      N2     1    8    8    0     114.076      8.368      0.030      0.188      0.300
 N2   N1 #5      C1     8    8    1    0     114.076      8.368      0.020      0.125      0.300
 C1   N1 #5      H1     1    8   23    0     109.703      0.641      0.030      0.015      0.309
 H1   N1 #5      C1    23    8    1    0     109.703      0.641      0.007      0.001      0.135
 N2   N1 #5      H1     8    8   23    0     111.178      2.261      0.020      0.034      0.300
 H1   N1 #5      N2    23    8    8    0     111.178      2.261      0.007      0.004      0.100
 N1   N2 #6      H2     8    8   23    0     113.742      4.825      0.020      0.072      0.300
 H2   N2 #6      N1    23    8    8    0     113.742      4.825      0.002      0.003      0.100
 N1   N2 #6      H3     8    8   23    0     111.625      2.708      0.020      0.040      0.300
 H3   N2 #6      N1    23    8    8    0     111.625      2.708      0.004      0.003      0.100
 H2   N2 #6      H3    23    8   23    0     106.983      0.985      0.002      0.001      0.190
 H3   N2 #6      H2    23    8   23    0     106.983      0.985      0.004      0.002      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6885


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   N2   H1 #7          1  8  8 23       -50.060       0.000      0.000
 C1   N1   H1   N2 #6          1  8 23  8        48.035       0.000      0.000
 N2   N1   H1   C1 #1          8  8 23  1       -48.653       0.000      0.000
 N1   N2   H2   H3 #9          8  8 23 23        52.692       0.000      0.000
 N1   N2   H3   H2 #8          8  8 23 23       -51.554       0.000      0.000
 H2   N2   H3   N1 #5         23  8 23  8        49.576       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #5      N2 #6      H2        1   8   8  23     0      49.105     0.030   0.000   0.000   0.375
 C1   N1 #5      N2 #6      H3        1   8   8  23     0     -72.068     0.036   0.000   0.000   0.375
 C2   C1 #1      C3 #3      H31       1   1   1   5     0    -178.706     0.000   0.639  -0.630   0.264
 C2   C1 #1      C3 #3      H32       1   1   1   5     0      61.774    -0.018   0.639  -0.630   0.264
 C2   C1 #1      C3 #3      H33       1   1   1   5     0     -57.793     0.040   0.639  -0.630   0.264
 C2   C1 #1      C4 #4      H41       1   1   1   5     0     -59.348     0.016   0.639  -0.630   0.264
 C2   C1 #1      C4 #4      H42       1   1   1   5     0      60.439     0.000   0.639  -0.630   0.264
 C2   C1 #1      C4 #4      H43       1   1   1   5     0    -179.142     0.000   0.639  -0.630   0.264
 C2   C1 #1      N1 #5      N2        1   1   8   8     0      57.380    -0.210   0.000  -0.300   0.500
 C2   C1 #1      N1 #5      H1        1   1   8  23     0    -177.148     0.002  -0.428   0.323   0.280
 C3   C1 #1      C2 #2      H21       1   1   1   5     0     -62.067    -0.022   0.639  -0.630   0.264
 C3   C1 #1      C2 #2      H22       1   1   1   5     0      57.454     0.045   0.639  -0.630   0.264
 C3   C1 #1      C2 #2      H23       1   1   1   5     0     178.374     0.000   0.639  -0.630   0.264
 C3   C1 #1      C4 #4      H41       1   1   1   5     0      60.337     0.002   0.639  -0.630   0.264
 C3   C1 #1      C4 #4      H42       1   1   1   5     0    -179.876     0.000   0.639  -0.630   0.264
 C3   C1 #1      C4 #4      H43       1   1   1   5     0     -59.457     0.015   0.639  -0.630   0.264
 C3   C1 #1      N1 #5      N2        1   1   8   8     0     -66.955    -0.238   0.000  -0.300   0.500
 C3   C1 #1      N1 #5      H1        1   1   8  23     0      58.516    -0.090  -0.428   0.323   0.280
 C4   C1 #1      C2 #2      H21       1   1   1   5     0      56.352     0.062   0.639  -0.630   0.264
 C4   C1 #1      C2 #2      H22       1   1   1   5     0     175.873     0.001   0.639  -0.630   0.264
 C4   C1 #1      C2 #2      H23       1   1   1   5     0     -63.207    -0.037   0.639  -0.630   0.264
 C4   C1 #1      C3 #3      H31       1   1   1   5     0      62.949    -0.033   0.639  -0.630   0.264
 C4   C1 #1      C3 #3      H32       1   1   1   5     0     -56.572     0.059   0.639  -0.630   0.264
 C4   C1 #1      C3 #3      H33       1   1   1   5     0    -176.138     0.001   0.639  -0.630   0.264
 C4   C1 #1      N1 #5      N2        1   1   8   8     0     175.214     0.006   0.000  -0.300   0.500
 C4   C1 #1      N1 #5      H1        1   1   8  23     0     -59.314    -0.084  -0.428   0.323   0.280
 N1   C1 #1      C2 #2      H21       8   1   1   5     0     172.859    -0.010  -0.744  -1.235   0.337
 N1   C1 #1      C2 #2      H22       8   1   1   5     0     -67.620    -1.556  -0.744  -1.235   0.337
 N1   C1 #1      C2 #2      H23       8   1   1   5     0      53.300    -1.378  -0.744  -1.235   0.337
 N1   C1 #1      C3 #3      H31       8   1   1   5     0     -53.476    -1.381  -0.744  -1.235   0.337
 N1   C1 #1      C3 #3      H32       8   1   1   5     0    -172.997    -0.010  -0.744  -1.235   0.337
 N1   C1 #1      C3 #3      H33       8   1   1   5     0      67.436    -1.555  -0.744  -1.235   0.337
 N1   C1 #1      C4 #4      H41       8   1   1   5     0    -179.634     0.000  -0.744  -1.235   0.337
 N1   C1 #1      C4 #4      H42       8   1   1   5     0     -59.848    -1.482  -0.744  -1.235   0.337
 N1   C1 #1      C4 #4      H43       8   1   1   5     0      60.571    -1.492  -0.744  -1.235   0.337
 H1   N1 #5      N2 #6      H2       23   8   8  23     0     -75.585     0.059   0.000   0.000   0.375
 H1   N1 #5      N2 #6      H3       23   8   8  23     0     163.242     0.068   0.000   0.000   0.375

   TOTAL TORSION STRAIN ENERGY =    -9.1566


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    41.581     9.677    22.790   -13.113    41.060    -9.157

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      C2 #2       2.954    1.259    2.225   -0.967    0.000  3.984  0.070 
 N2 #6      C3 #3       3.042    0.855    1.657   -0.802    0.000  3.984  0.070 
 N2 #6      C4 #4       3.745   -0.057    0.153   -0.209    0.000  3.984  0.070 
 H1 #7      C2 #2       3.389   -0.032    0.021   -0.053    0.000  3.276  0.033 
 H1 #7      C3 #3       2.696    0.115    0.349   -0.234    0.000  3.276  0.033 
 H1 #7      C4 #4       2.596    0.230    0.529   -0.299    0.000  3.276  0.033 
 H2 #8      C1 #1       2.660    0.150    0.406   -0.256    8.934  3.276  0.033 
 H2 #8      C2 #2       3.176   -0.032    0.049   -0.081    0.000  3.276  0.033 
 H2 #8      C3 #3       2.705    0.107    0.336   -0.229    0.000  3.276  0.033 
 H2 #8      H1 #7       2.506   -0.020    0.037   -0.057   12.629  2.614  0.022 
 H3 #9      C1 #1       2.793    0.047    0.233   -0.187    8.515  3.276  0.033 
 H3 #9      C2 #2       2.740    0.080    0.291   -0.211    0.000  3.276  0.033 
 H3 #9      C3 #3       3.575   -0.027    0.011   -0.037    0.000  3.276  0.033 
 H21 #10    C3 #3       2.796    0.267    0.555   -0.288    0.000  3.599  0.028 
 H21 #10    C4 #4       2.710    0.414    0.766   -0.352    0.000  3.599  0.028 
 H21 #10    N1 #5       3.448   -0.023    0.060   -0.083    0.000  3.667  0.028 
 H22 #11    C3 #3       2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H22 #11    C4 #4       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H22 #11    N1 #5       2.849    0.264    0.549   -0.285    0.000  3.667  0.028 
 H22 #11    N2 #6       2.741    0.451    0.815   -0.365    0.000  3.667  0.028 
 H22 #11    H2 #8       2.756   -0.021    0.025   -0.046    0.000  2.792  0.021 
 H22 #11    H3 #9       2.337    0.050    0.185   -0.134    0.000  2.792  0.021 
 H23 #12    C3 #3       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H23 #12    C4 #4       2.773    0.301    0.606   -0.304    0.000  3.599  0.028 
 H23 #12    N1 #5       2.730    0.475    0.849   -0.374    0.000  3.667  0.028 
 H23 #12    N2 #6       3.224    0.008    0.136   -0.128    0.000  3.667  0.028 
 H23 #12    H3 #9       2.811   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H31 #13    C2 #2       3.490   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H31 #13    C4 #4       2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H31 #13    N1 #5       2.727    0.482    0.859   -0.377    0.000  3.667  0.028 
 H31 #13    N2 #6       3.366   -0.016    0.081   -0.097    0.000  3.667  0.028 
 H31 #13    H1 #7       2.495   -0.002    0.086   -0.088    0.000  2.792  0.021 
 H32 #14    C2 #2       2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H32 #14    C4 #4       2.714    0.407    0.756   -0.349    0.000  3.599  0.028 
 H32 #14    N1 #5       3.445   -0.022    0.061   -0.083    0.000  3.667  0.028 
 H32 #14    H21 #10     2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H32 #14    H22 #11     3.135   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H33 #15    C2 #2       2.779    0.293    0.593   -0.300    0.000  3.599  0.028 
 H33 #15    C4 #4       3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H33 #15    N1 #5       2.843    0.272    0.560   -0.289    0.000  3.667  0.028 
 H33 #15    N2 #6       2.835    0.284    0.578   -0.294    0.000  3.667  0.028 
 H33 #15    H2 #8       2.183    0.182    0.391   -0.208    0.000  2.792  0.021 
 H33 #15    H21 #10     3.143   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H33 #15    H22 #11     2.578    0.015    0.123   -0.108    0.000  2.970  0.022 
 H41 #16    C2 #2       2.739    0.359    0.688   -0.329    0.000  3.599  0.028 
 H41 #16    C3 #3       2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H41 #16    N1 #5       3.389   -0.018    0.075   -0.093    0.000  3.667  0.028 
 H41 #16    H21 #10     2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H41 #16    H23 #12     3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H41 #16    H31 #13     3.139   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H41 #16    H32 #14     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 H42 #17    C2 #2       2.752    0.335    0.655   -0.319    0.000  3.599  0.028 
 H42 #17    C3 #3       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H42 #17    N1 #5       2.671    0.625    1.055   -0.431    0.000  3.667  0.028 
 H42 #17    H1 #7       2.954   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H42 #17    H21 #10     3.053   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H42 #17    H23 #12     2.577    0.015    0.124   -0.109    0.000  2.970  0.022 
 H43 #18    C2 #2       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H43 #18    C3 #3       2.749    0.342    0.663   -0.322    0.000  3.599  0.028 
 H43 #18    N1 #5       2.679    0.602    1.025   -0.423    0.000  3.667  0.028 
 H43 #18    H1 #7       2.416    0.017    0.126   -0.108    0.000  2.792  0.021 
 H43 #18    H31 #13     2.573    0.017    0.127   -0.110    0.000  2.970  0.022 
 H43 #18    H32 #14     3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEMCEG

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2        22    C3 #3        22    C4 #4         4
 C5 #5         1    C6 #6         1    C7 #7         4    N1 #8        42
 N2 #9        42    H1 #10        5    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR3R   C3 #3       CR3R   C4 #4       CSP 
 C5 #5       CR     C6 #6       CR     C7 #7       CSP    N1 #8       NSP 
 N2 #9       NSP    H1 #10      HC     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.010    C2 #2      0.010    C3 #3     -0.200    C4 #4      0.452
 C5 #5      0.095    C6 #6      0.095    C7 #7      0.452    N1 #8     -0.557
 N2 #9     -0.557    H1 #10     0.100    H2 #11     0.100    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    N1 #8      0.000
 N2 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     19.14746
 
 Bond Stretching          1.33925
 Angle Bending            1.44194
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.28738
 Bond Torsion
     Rotatable Bonds      1.28001
     Ring Bonds           4.93496
     Total Torsion        6.21497
 Nonbonded
     vdW Repulsion       20.83978
     vdW Attraction     -12.52281
     Net vdW              8.31697
 Electrostatic            2.12172
 
     RMS gradient =  3.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22   22     0      1.539    1.499    0.040     0.420     3.969
 C1 #1      C3 #3         22   22     0      1.516    1.499    0.017     0.080     3.969
 C1 #1      C4 #4         22    4     0      1.447    1.426    0.021     0.165     5.400
 C1 #1      C5 #5         22    1     0      1.508    1.482    0.026     0.200     4.286
 C2 #2      C3 #3         22   22     0      1.516    1.499    0.017     0.080     3.969
 C2 #2      C6 #6         22    1     0      1.508    1.482    0.026     0.200     4.286
 C2 #2      C7 #7         22    4     0      1.447    1.426    0.021     0.165     5.400
 C3 #3      H1 #10        22    5     0      1.087    1.082    0.005     0.011     5.191
 C3 #3      H2 #11        22    5     0      1.085    1.082    0.003     0.004     5.191
 C4 #4      N1 #8          4   42     0      1.159    1.160   -0.001     0.001    16.582
 C5 #5      H3 #12         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #5      H4 #13         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #5      H5 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H6 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H7 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #6      H8 #17         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #7      N2 #9          4   42     0      1.159    1.160   -0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     1.3393


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22   22   22    3      59.499     60.000     -0.501      0.001      0.171
 C2   C1 #1      C4    22   22    4    0     118.730    118.890     -0.160      0.000      0.877
 C2   C1 #1      C5    22   22    1    0     120.118    118.246      1.872      0.066      0.871
 C3   C1 #1      C4    22   22    4    0     117.292    118.890     -1.598      0.050      0.877
 C3   C1 #1      C5    22   22    1    0     117.966    118.246     -0.280      0.002      0.871
 C4   C1 #1      C5     4   22    1    0     113.170    117.720     -4.550      0.421      0.900
 C1   C2 #2      C3    22   22   22    3      59.499     60.000     -0.501      0.001      0.171
 C1   C2 #2      C6    22   22    1    0     120.117    118.246      1.871      0.066      0.871
 C1   C2 #2      C7    22   22    4    0     118.730    118.890     -0.160      0.000      0.877
 C3   C2 #2      C6    22   22    1    0     117.965    118.246     -0.281      0.002      0.871
 C3   C2 #2      C7    22   22    4    0     117.293    118.890     -1.597      0.050      0.877
 C6   C2 #2      C7     1   22    4    0     113.171    117.720     -4.549      0.421      0.900
 C1   C3 #3      C2    22   22   22    3      61.002     60.000      1.002      0.004      0.171
 C1   C3 #3      H1    22   22    5    0     118.612    117.875      0.737      0.007      0.583
 C1   C3 #3      H2    22   22    5    0     118.665    117.875      0.790      0.008      0.583
 C2   C3 #3      H1    22   22    5    0     118.612    117.875      0.737      0.007      0.583
 C2   C3 #3      H2    22   22    5    0     118.665    117.875      0.790      0.008      0.583
 H1   C3 #3      H2     5   22    5    0     112.405    114.938     -2.533      0.035      0.242
 C1   C4 #4      N1    22    4   42    0     178.835    180.000     -1.165      0.014      0.472
 C1   C5 #5      H3    22    1    5    0     110.330    110.380     -0.050      0.000      0.618
 C1   C5 #5      H4    22    1    5    0     112.662    110.380      2.282      0.069      0.618
 C1   C5 #5      H5    22    1    5    0     110.705    110.380      0.325      0.001      0.618
 H3   C5 #5      H4     5    1    5    0     108.046    108.836     -0.790      0.007      0.516
 H3   C5 #5      H5     5    1    5    0     108.166    108.836     -0.670      0.005      0.516
 H4   C5 #5      H5     5    1    5    0     106.752    108.836     -2.084      0.050      0.516
 C2   C6 #6      H6    22    1    5    0     110.705    110.380      0.325      0.001      0.618
 C2   C6 #6      H7    22    1    5    0     112.663    110.380      2.283      0.069      0.618
 C2   C6 #6      H8    22    1    5    0     110.330    110.380     -0.050      0.000      0.618
 H6   C6 #6      H7     5    1    5    0     106.751    108.836     -2.085      0.050      0.516
 H6   C6 #6      H8     5    1    5    0     108.166    108.836     -0.670      0.005      0.516
 H7   C6 #6      H8     5    1    5    0     108.046    108.836     -0.790      0.007      0.516
 C2   C7 #7      N2    22    4   42    0     178.835    180.000     -1.165      0.014      0.472

     TOTAL ANGLE STRAIN ENERGY =     1.4419


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    22   22    4    0     118.730     -0.160      0.040     -0.005      0.300
 C4   C1 #1      C2     4   22   22    0     118.730     -0.160      0.021     -0.003      0.300
 C2   C1 #1      C5    22   22    1    0     120.118      1.872      0.040      0.007      0.039
 C5   C1 #1      C2     1   22   22    0     120.118      1.872      0.026      0.024      0.199
 C3   C1 #1      C4    22   22    4    0     117.292     -1.598      0.017     -0.020      0.300
 C4   C1 #1      C3     4   22   22    0     117.292     -1.598      0.021     -0.025      0.300
 C3   C1 #1      C5    22   22    1    0     117.966     -0.280      0.017      0.000      0.039
 C5   C1 #1      C3     1   22   22    0     117.966     -0.280      0.026     -0.004      0.199
 C4   C1 #1      C5     4   22    1    0     113.170     -4.550      0.021     -0.072      0.300
 C5   C1 #1      C4     1   22    4    0     113.170     -4.550      0.026     -0.090      0.300
 C1   C2 #2      C6    22   22    1    0     120.117      1.871      0.040      0.007      0.039
 C6   C2 #2      C1     1   22   22    0     120.117      1.871      0.026      0.024      0.199
 C1   C2 #2      C7    22   22    4    0     118.730     -0.160      0.040     -0.005      0.300
 C7   C2 #2      C1     4   22   22    0     118.730     -0.160      0.021     -0.003      0.300
 C3   C2 #2      C6    22   22    1    0     117.965     -0.281      0.017      0.000      0.039
 C6   C2 #2      C3     1   22   22    0     117.965     -0.281      0.026     -0.004      0.199
 C3   C2 #2      C7    22   22    4    0     117.293     -1.597      0.017     -0.020      0.300
 C7   C2 #2      C3     4   22   22    0     117.293     -1.597      0.021     -0.025      0.300
 C6   C2 #2      C7     1   22    4    0     113.171     -4.549      0.026     -0.090      0.300
 C7   C2 #2      C6     4   22    1    0     113.171     -4.549      0.021     -0.072      0.300
 C1   C3 #3      H1    22   22    5    0     118.612      0.737      0.017      0.003      0.108
 H1   C3 #3      C1     5   22   22    0     118.612      0.737      0.005      0.002      0.181
 C1   C3 #3      H2    22   22    5    0     118.665      0.790      0.017      0.004      0.108
 H2   C3 #3      C1     5   22   22    0     118.665      0.790      0.003      0.001      0.181
 C2   C3 #3      H1    22   22    5    0     118.612      0.737      0.017      0.003      0.108
 H1   C3 #3      C2     5   22   22    0     118.612      0.737      0.005      0.002      0.181
 C2   C3 #3      H2    22   22    5    0     118.665      0.790      0.017      0.004      0.108
 H2   C3 #3      C2     5   22   22    0     118.665      0.790      0.003      0.001      0.181
 H1   C3 #3      H2     5   22    5    0     112.405     -2.533      0.005     -0.009      0.254
 H2   C3 #3      H1     5   22    5    0     112.405     -2.533      0.003     -0.005      0.254
 C1   C5 #5      H3    22    1    5    0     110.330     -0.050      0.026     -0.001      0.267
 H3   C5 #5      C1     5    1   22    0     110.330     -0.050      0.002      0.000      0.055
 C1   C5 #5      H4    22    1    5    0     112.662      2.282      0.026      0.040      0.267
 H4   C5 #5      C1     5    1   22    0     112.662      2.282      0.001      0.000      0.055
 C1   C5 #5      H5    22    1    5    0     110.705      0.325      0.026      0.006      0.267
 H5   C5 #5      C1     5    1   22    0     110.705      0.325      0.003      0.000      0.055
 H3   C5 #5      H4     5    1    5    0     108.046     -0.790      0.002     -0.001      0.115
 H4   C5 #5      H3     5    1    5    0     108.046     -0.790      0.001      0.000      0.115
 H3   C5 #5      H5     5    1    5    0     108.166     -0.670      0.002      0.000      0.115
 H5   C5 #5      H3     5    1    5    0     108.166     -0.670      0.003     -0.001      0.115
 H4   C5 #5      H5     5    1    5    0     106.752     -2.084      0.001     -0.001      0.115
 H5   C5 #5      H4     5    1    5    0     106.752     -2.084      0.003     -0.002      0.115
 C2   C6 #6      H6    22    1    5    0     110.705      0.325      0.026      0.006      0.267
 H6   C6 #6      C2     5    1   22    0     110.705      0.325      0.003      0.000      0.055
 C2   C6 #6      H7    22    1    5    0     112.663      2.283      0.026      0.040      0.267
 H7   C6 #6      C2     5    1   22    0     112.663      2.283      0.001      0.000      0.055
 C2   C6 #6      H8    22    1    5    0     110.330     -0.050      0.026     -0.001      0.267
 H8   C6 #6      C2     5    1   22    0     110.330     -0.050      0.002      0.000      0.055
 H6   C6 #6      H7     5    1    5    0     106.751     -2.085      0.003     -0.002      0.115
 H7   C6 #6      H6     5    1    5    0     106.751     -2.085      0.001     -0.001      0.115
 H6   C6 #6      H8     5    1    5    0     108.166     -0.670      0.003     -0.001      0.115
 H8   C6 #6      H6     5    1    5    0     108.166     -0.670      0.002      0.000      0.115
 H7   C6 #6      H8     5    1    5    0     108.046     -0.790      0.001      0.000      0.115
 H8   C6 #6      H7     5    1    5    0     108.046     -0.790      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2874


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      H1       22  22  22   5     0    -108.744     0.216   0.000   0.000   0.236
 C1   C2 #2      C3 #3      H2       22  22  22   5     0     108.787     0.216   0.000   0.000   0.236
 C1   C2 #2      C6 #6      H6       22  22   1   5     0    -164.309     0.038   0.000   0.000   0.236
 C1   C2 #2      C6 #6      H7       22  22   1   5     0     -44.855     0.035   0.000   0.000   0.236
 C1   C2 #2      C6 #6      H8       22  22   1   5     0      75.990     0.039   0.000   0.000   0.236
 C1   C3 #3      C2 #2      C6       22  22  22   1     0    -110.279     0.221   0.000   0.000   0.236
 C1   C3 #3      C2 #2      C7       22  22  22   4     0     108.894     0.217   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H1       22  22  22   5     0     108.743     0.216   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H2       22  22  22   5     0    -108.786     0.216   0.000   0.000   0.236
 C2   C1 #1      C5 #5      H3       22  22   1   5     0     -75.989     0.039   0.000   0.000   0.236
 C2   C1 #1      C5 #5      H4       22  22   1   5     0      44.855     0.035   0.000   0.000   0.236
 C2   C1 #1      C5 #5      H5       22  22   1   5     0     164.309     0.038   0.000   0.000   0.236
 C2   C3 #3      C1 #1      C4       22  22  22   4     0    -108.894     0.217   0.000   0.000   0.236
 C2   C3 #3      C1 #1      C5       22  22  22   1     0     110.279     0.221   0.000   0.000   0.236
 C3   C1 #1      C2 #2      C6       22  22  22   1     0     106.707     0.209   0.000   0.000   0.236
 C3   C1 #1      C2 #2      C7       22  22  22   4     0    -106.498     0.208   0.000   0.000   0.236
 C3   C1 #1      C5 #5      H3       22  22   1   5     0    -145.113     0.148   0.000   0.000   0.236
 C3   C1 #1      C5 #5      H4       22  22   1   5     0     -24.269     0.153   0.000   0.000   0.236
 C3   C1 #1      C5 #5      H5       22  22   1   5     0      95.185     0.150   0.000   0.000   0.236
 C3   C2 #2      C1 #1      C4       22  22  22   4     0     106.498     0.208   0.000   0.000   0.236
 C3   C2 #2      C1 #1      C5       22  22  22   1     0    -106.708     0.209   0.000   0.000   0.236
 C3   C2 #2      C6 #6      H6       22  22   1   5     0     -95.186     0.150   0.000   0.000   0.236
 C3   C2 #2      C6 #6      H7       22  22   1   5     0      24.268     0.153   0.000   0.000   0.236
 C3   C2 #2      C6 #6      H8       22  22   1   5     0     145.113     0.148   0.000   0.000   0.236
 C4   C1 #1      C2 #2      C6        4  22  22   1     0    -146.795     0.138   0.000   0.000   0.236
 C4   C1 #1      C2 #2      C7        4  22  22   4     0       0.000     0.236   0.000   0.000   0.236
 C4   C1 #1      C3 #3      H1        4  22  22   5     0      -0.151     0.236   0.000   0.000   0.236
 C4   C1 #1      C3 #3      H2        4  22  22   5     0     142.320     0.164   0.000   0.000   0.236
 C4   C1 #1      C5 #5      H3        4  22   1   5     0      72.520     0.024   0.000   0.000   0.236
 C4   C1 #1      C5 #5      H4        4  22   1   5     0    -166.636     0.028   0.000   0.000   0.236
 C4   C1 #1      C5 #5      H5        4  22   1   5     0     -47.182     0.026   0.000   0.000   0.236
 C5   C1 #1      C2 #2      C6        1  22  22   1     0       0.000     0.236   0.000   0.000   0.236
 C5   C1 #1      C2 #2      C7        1  22  22   4     0     146.794     0.138   0.000   0.000   0.236
 C5   C1 #1      C3 #3      H1        1  22  22   5     0    -140.978     0.172   0.000   0.000   0.236
 C5   C1 #1      C3 #3      H2        1  22  22   5     0       1.493     0.236   0.000   0.000   0.236
 C6   C2 #2      C3 #3      H1        1  22  22   5     0     140.977     0.172   0.000   0.000   0.236
 C6   C2 #2      C3 #3      H2        1  22  22   5     0      -1.492     0.236   0.000   0.000   0.236
 C7   C2 #2      C3 #3      H1        4  22  22   5     0       0.150     0.236   0.000   0.000   0.236
 C7   C2 #2      C3 #3      H2        4  22  22   5     0    -142.319     0.164   0.000   0.000   0.236
 C7   C2 #2      C6 #6      H6        4  22   1   5     0      47.182     0.026   0.000   0.000   0.236
 C7   C2 #2      C6 #6      H7        4  22   1   5     0     166.636     0.028   0.000   0.000   0.236
 C7   C2 #2      C6 #6      H8        4  22   1   5     0     -72.520     0.024   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     6.2150


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.719     8.317    20.840   -12.523     2.122     1.280

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      C4 #4       3.877   -0.061    0.117   -0.179    2.724  4.053  0.067 
 C6 #6      C5 #5       3.052    0.667    1.374   -0.707    0.725  3.938  0.068 
 C7 #7      C4 #4       2.930    2.205    3.497   -1.292   17.082  4.154  0.068 
 C7 #7      C5 #5       3.877   -0.061    0.117   -0.179    2.724  4.053  0.067 
 N1 #8      C2 #2       3.616   -0.040    0.203   -0.243   -0.378  3.938  0.070 
 N1 #8      C3 #3       3.568   -0.026    0.239   -0.265    7.669  3.938  0.070 
 N1 #8      C5 #5       3.479    0.001    0.302   -0.301   -3.735  3.914  0.070 
 N1 #8      C7 #7       3.649   -0.024    0.238   -0.262  -22.612  4.032  0.068 
 N2 #9      C1 #1       3.616   -0.040    0.203   -0.243   -0.378  3.938  0.070 
 N2 #9      C3 #3       3.568   -0.026    0.239   -0.265    7.669  3.938  0.070 
 N2 #9      C4 #4       3.649   -0.024    0.238   -0.262  -22.612  4.032  0.068 
 N2 #9      C6 #6       3.479    0.001    0.302   -0.301   -3.735  3.914  0.070 
 N2 #9      N1 #8       4.085   -0.066    0.038   -0.105   24.922  3.890  0.072 
 H1 #10     C4 #4       2.721    0.616    1.025   -0.409    4.064  3.763  0.025 
 H1 #10     C5 #5       3.492   -0.027    0.041   -0.068    0.668  3.599  0.028 
 H1 #10     C6 #6       3.492   -0.027    0.041   -0.068    0.668  3.599  0.028 
 H1 #10     C7 #7       2.721    0.616    1.025   -0.409    4.064  3.763  0.025 
 H1 #10     N1 #8       3.511   -0.030    0.036   -0.065   -5.195  3.563  0.030 
 H1 #10     N2 #9       3.511   -0.030    0.036   -0.065   -5.195  3.563  0.030 
 H2 #11     C4 #4       3.434   -0.012    0.079   -0.091    3.232  3.763  0.025 
 H2 #11     C5 #5       2.770    0.306    0.612   -0.306    0.839  3.599  0.028 
 H2 #11     C6 #6       2.770    0.306    0.612   -0.306    0.839  3.599  0.028 
 H2 #11     C7 #7       3.434   -0.012    0.079   -0.091    3.232  3.763  0.025 
 H3 #12     C2 #2       3.041    0.065    0.240   -0.175    0.000  3.633  0.027 
 H3 #12     C3 #3       3.444   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H3 #12     C4 #4       2.837    0.365    0.678   -0.313    0.000  3.763  0.025 
 H3 #12     C6 #6       3.220   -0.004    0.112   -0.116    0.000  3.599  0.028 
 H3 #12     N1 #8       3.710   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H4 #13     C2 #2       2.861    0.212    0.470   -0.258    0.000  3.633  0.027 
 H4 #13     C3 #3       2.706    0.469    0.839   -0.370    0.000  3.633  0.027 
 H4 #13     C4 #4       3.413   -0.010    0.085   -0.095    0.000  3.763  0.025 
 H4 #13     C6 #6       2.833    0.218    0.483   -0.265    0.000  3.599  0.028 
 H4 #13     H2 #11      2.467    0.061    0.206   -0.144    0.000  2.970  0.022 
 H5 #14     C2 #2       3.545   -0.027    0.037   -0.064    0.000  3.633  0.027 
 H5 #14     C3 #3       3.144    0.022    0.163   -0.141    0.000  3.633  0.027 
 H5 #14     C4 #4       2.654    0.817    1.295   -0.478    0.000  3.763  0.025 
 H5 #14     N1 #8       3.448   -0.029    0.045   -0.074    0.000  3.563  0.030 
 H6 #15     C1 #1       3.545   -0.027    0.037   -0.064    0.000  3.633  0.027 
 H6 #15     C3 #3       3.144    0.022    0.163   -0.141    0.000  3.633  0.027 
 H6 #15     C7 #7       2.654    0.817    1.295   -0.478    0.000  3.763  0.025 
 H6 #15     N2 #9       3.448   -0.029    0.045   -0.074    0.000  3.563  0.030 
 H7 #16     C1 #1       2.861    0.212    0.470   -0.258    0.000  3.633  0.027 
 H7 #16     C3 #3       2.706    0.469    0.838   -0.370    0.000  3.633  0.027 
 H7 #16     C5 #5       2.833    0.218    0.483   -0.265    0.000  3.599  0.028 
 H7 #16     C7 #7       3.413   -0.010    0.085   -0.095    0.000  3.763  0.025 
 H7 #16     H2 #11      2.467    0.061    0.206   -0.144    0.000  2.970  0.022 
 H7 #16     H3 #12      3.140   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H7 #16     H4 #13      2.237    0.317    0.588   -0.270    0.000  2.970  0.022 
 H8 #17     C1 #1       3.041    0.065    0.240   -0.175    0.000  3.633  0.027 
 H8 #17     C3 #3       3.444   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H8 #17     C5 #5       3.220   -0.004    0.112   -0.116    0.000  3.599  0.028 
 H8 #17     C7 #7       2.837    0.365    0.678   -0.313    0.000  3.763  0.025 
 H8 #17     N2 #9       3.710   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H8 #17     H3 #12      3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H8 #17     H4 #13      3.140   -0.019    0.010   -0.030    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEMCOQ

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2        22    C3 #3        22    C4 #4         4
 C5 #5         1    C6 #6         1    C7 #7         4    N1 #8        42
 N2 #9        42    O1 #10        6    O2 #11        6    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR3R   C3 #3       CR3R   C4 #4       CSP 
 C5 #5       CR     C6 #6       CR     C7 #7       CSP    N1 #8       NSP 
 N2 #9       NSP    O1 #10      OR     O2 #11      OR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.253    C2 #2      0.253    C3 #3     -0.200    C4 #4      0.452
 C5 #5      0.280    C6 #6      0.280    C7 #7      0.452    N1 #8     -0.557
 N2 #9     -0.557    O1 #10    -0.428    O2 #11    -0.428    H1 #12     0.100
 H2 #13     0.100    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    N1 #8      0.000
 N2 #9      0.000    O1 #10     0.000    O2 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     37.25987
 
 Bond Stretching          0.67298
 Angle Bending            2.09193
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.38092
 Bond Torsion
     Rotatable Bonds      0.44619
     Ring Bonds           4.86079
     Total Torsion        5.30698
 Nonbonded
     vdW Repulsion       22.70938
     vdW Attraction     -14.66156
     Net vdW              8.04782
 Electrostatic           20.75924
 
     RMS gradient =  3.38E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22   22     0      1.519    1.499    0.020     0.114     3.969
 C1 #1      C3 #3         22   22     0      1.511    1.499    0.012     0.039     3.969
 C1 #1      C4 #4         22    4     0      1.441    1.426    0.015     0.083     5.400
 C1 #1      O1 #10        22    6     0      1.455    1.433    0.022     0.156     4.556
 C2 #2      C3 #3         22   22     0      1.505    1.499    0.006     0.010     3.969
 C2 #2      C7 #7         22    4     0      1.440    1.426    0.014     0.077     5.400
 C2 #2      O2 #11        22    6     0      1.456    1.433    0.023     0.161     4.556
 C3 #3      H1 #12        22    5     0      1.084    1.082    0.002     0.001     5.191
 C3 #3      H2 #13        22    5     0      1.085    1.082    0.003     0.003     5.191
 C4 #4      N1 #8          4   42     0      1.160    1.160    0.000     0.000    16.582
 C5 #5      O1 #10         1    6     0      1.425    1.418    0.007     0.015     5.047
 C5 #5      H3 #14         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #5      H4 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #5      H5 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #6      O2 #11         1    6     0      1.424    1.418    0.006     0.014     5.047
 C6 #6      H6 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #6      H7 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #6      H8 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #7      N2 #9          4   42     0      1.160    1.160    0.000     0.000    16.582

      TOTAL BOND STRAIN ENERGY =     0.6730


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22   22   22    3      59.554     60.000     -0.446      0.001      0.171
 C2   C1 #1      C4    22   22    4    0     121.620    118.890      2.730      0.141      0.877
 C2   C1 #1      O1    22   22    6    0     118.198    115.942      2.256      0.123      1.124
 C3   C1 #1      C4    22   22    4    0     117.562    118.890     -1.328      0.034      0.877
 C3   C1 #1      O1    22   22    6    0     113.252    115.942     -2.690      0.182      1.124
 C4   C1 #1      O1     4   22    6    0     114.756    113.650      1.106      0.032      1.200
 C1   C2 #2      C3    22   22   22    3      59.944     60.000     -0.056      0.000      0.171
 C1   C2 #2      C7    22   22    4    0     119.140    118.890      0.250      0.001      0.877
 C1   C2 #2      O2    22   22    6    0     115.842    115.942     -0.100      0.000      1.124
 C3   C2 #2      C7    22   22    4    0     120.114    118.890      1.224      0.029      0.877
 C3   C2 #2      O2    22   22    6    0     116.239    115.942      0.297      0.002      1.124
 C7   C2 #2      O2     4   22    6    0     114.741    113.650      1.091      0.031      1.200
 C1   C3 #3      C2    22   22   22    3      60.502     60.000      0.502      0.001      0.171
 C1   C3 #3      H1    22   22    5    0     117.225    117.875     -0.650      0.005      0.583
 C1   C3 #3      H2    22   22    5    0     118.702    117.875      0.827      0.009      0.583
 C2   C3 #3      H1    22   22    5    0     118.446    117.875      0.571      0.004      0.583
 C2   C3 #3      H2    22   22    5    0     118.638    117.875      0.763      0.007      0.583
 H1   C3 #3      H2     5   22    5    0     113.534    114.938     -1.404      0.011      0.242
 C1   C4 #4      N1    22    4   42    0     179.882    180.000     -0.118      0.000      0.472
 O1   C5 #5      H3     6    1    5    0     111.152    108.577      2.575      0.111      0.781
 O1   C5 #5      H4     6    1    5    0     110.221    108.577      1.644      0.046      0.781
 O1   C5 #5      H5     6    1    5    0     108.210    108.577     -0.367      0.002      0.781
 H3   C5 #5      H4     5    1    5    0     110.027    108.836      1.191      0.016      0.516
 H3   C5 #5      H5     5    1    5    0     108.631    108.836     -0.205      0.000      0.516
 H4   C5 #5      H5     5    1    5    0     108.527    108.836     -0.309      0.001      0.516
 O2   C6 #6      H6     6    1    5    0     108.187    108.577     -0.390      0.003      0.781
 O2   C6 #6      H7     6    1    5    0     110.806    108.577      2.229      0.084      0.781
 O2   C6 #6      H8     6    1    5    0     110.511    108.577      1.934      0.063      0.781
 H6   C6 #6      H7     5    1    5    0     108.570    108.836     -0.266      0.001      0.516
 H6   C6 #6      H8     5    1    5    0     108.499    108.836     -0.337      0.001      0.516
 H7   C6 #6      H8     5    1    5    0     110.191    108.836      1.355      0.021      0.516
 C2   C7 #7      N2    22    4   42    0     178.742    180.000     -1.258      0.016      0.472
 C1   O1 #10     C5    22    6    1    0     113.916    109.759      4.157      0.512      1.391
 C2   O2 #11     C6    22    6    1    0     114.272    109.759      4.513      0.602      1.391

     TOTAL ANGLE STRAIN ENERGY =     2.0919


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    22   22    4    0     121.620      2.730      0.020      0.042      0.300
 C4   C1 #1      C2     4   22   22    0     121.620      2.730      0.015      0.031      0.300
 C2   C1 #1      O1    22   22    6    0     118.198      2.256      0.020      0.035      0.300
 O1   C1 #1      C2     6   22   22    0     118.198      2.256      0.022      0.038      0.300
 C3   C1 #1      C4    22   22    4    0     117.562     -1.328      0.012     -0.012      0.300
 C4   C1 #1      C3     4   22   22    0     117.562     -1.328      0.015     -0.015      0.300
 C3   C1 #1      O1    22   22    6    0     113.252     -2.690      0.012     -0.024      0.300
 O1   C1 #1      C3     6   22   22    0     113.252     -2.690      0.022     -0.045      0.300
 C4   C1 #1      O1     4   22    6    0     114.756      1.106      0.015      0.012      0.300
 O1   C1 #1      C4     6   22    4    0     114.756      1.106      0.022      0.019      0.300
 C1   C2 #2      C7    22   22    4    0     119.140      0.250      0.020      0.004      0.300
 C7   C2 #2      C1     4   22   22    0     119.140      0.250      0.014      0.003      0.300
 C1   C2 #2      O2    22   22    6    0     115.842     -0.100      0.020     -0.002      0.300
 O2   C2 #2      C1     6   22   22    0     115.842     -0.100      0.023     -0.002      0.300
 C3   C2 #2      C7    22   22    4    0     120.114      1.224      0.006      0.005      0.300
 C7   C2 #2      C3     4   22   22    0     120.114      1.224      0.014      0.013      0.300
 C3   C2 #2      O2    22   22    6    0     116.239      0.297      0.006      0.001      0.300
 O2   C2 #2      C3     6   22   22    0     116.239      0.297      0.023      0.005      0.300
 C7   C2 #2      O2     4   22    6    0     114.741      1.091      0.014      0.012      0.300
 O2   C2 #2      C7     6   22    4    0     114.741      1.091      0.023      0.019      0.300
 C1   C3 #3      H1    22   22    5    0     117.225     -0.650      0.012     -0.002      0.108
 H1   C3 #3      C1     5   22   22    0     117.225     -0.650      0.002     -0.001      0.181
 C1   C3 #3      H2    22   22    5    0     118.702      0.827      0.012      0.003      0.108
 H2   C3 #3      C1     5   22   22    0     118.702      0.827      0.003      0.001      0.181
 C2   C3 #3      H1    22   22    5    0     118.446      0.571      0.006      0.001      0.108
 H1   C3 #3      C2     5   22   22    0     118.446      0.571      0.002      0.001      0.181
 C2   C3 #3      H2    22   22    5    0     118.638      0.763      0.006      0.001      0.108
 H2   C3 #3      C2     5   22   22    0     118.638      0.763      0.003      0.001      0.181
 H1   C3 #3      H2     5   22    5    0     113.534     -1.404      0.002     -0.002      0.254
 H2   C3 #3      H1     5   22    5    0     113.534     -1.404      0.003     -0.002      0.254
 O1   C5 #5      H3     6    1    5    0     111.152      2.575      0.007      0.018      0.436
 H3   C5 #5      O1     5    1    6    0     111.152      2.575      0.001      0.000      0.013
 O1   C5 #5      H4     6    1    5    0     110.221      1.644      0.007      0.012      0.436
 H4   C5 #5      O1     5    1    6    0     110.221      1.644      0.001      0.000      0.013
 O1   C5 #5      H5     6    1    5    0     108.210     -0.367      0.007     -0.003      0.436
 H5   C5 #5      O1     5    1    6    0     108.210     -0.367      0.000      0.000      0.013
 H3   C5 #5      H4     5    1    5    0     110.027      1.191      0.001      0.000      0.115
 H4   C5 #5      H3     5    1    5    0     110.027      1.191      0.001      0.000      0.115
 H3   C5 #5      H5     5    1    5    0     108.631     -0.205      0.001      0.000      0.115
 H5   C5 #5      H3     5    1    5    0     108.631     -0.205      0.000      0.000      0.115
 H4   C5 #5      H5     5    1    5    0     108.527     -0.309      0.001      0.000      0.115
 H5   C5 #5      H4     5    1    5    0     108.527     -0.309      0.000      0.000      0.115
 O2   C6 #6      H6     6    1    5    0     108.187     -0.390      0.006     -0.003      0.436
 H6   C6 #6      O2     5    1    6    0     108.187     -0.390      0.000      0.000      0.013
 O2   C6 #6      H7     6    1    5    0     110.806      2.229      0.006      0.015      0.436
 H7   C6 #6      O2     5    1    6    0     110.806      2.229      0.001      0.000      0.013
 O2   C6 #6      H8     6    1    5    0     110.511      1.934      0.006      0.013      0.436
 H8   C6 #6      O2     5    1    6    0     110.511      1.934      0.001      0.000      0.013
 H6   C6 #6      H7     5    1    5    0     108.570     -0.266      0.000      0.000      0.115
 H7   C6 #6      H6     5    1    5    0     108.570     -0.266      0.001      0.000      0.115
 H6   C6 #6      H8     5    1    5    0     108.499     -0.337      0.000      0.000      0.115
 H8   C6 #6      H6     5    1    5    0     108.499     -0.337      0.001      0.000      0.115
 H7   C6 #6      H8     5    1    5    0     110.191      1.355      0.001      0.000      0.115
 H8   C6 #6      H7     5    1    5    0     110.191      1.355      0.001      0.000      0.115
 C1   O1 #10     C5    22    6    1    0     113.916      4.157      0.022      0.070      0.300
 C5   O1 #10     C1     1    6   22    0     113.916      4.157      0.007      0.020      0.300
 C2   O2 #11     C6    22    6    1    0     114.272      4.513      0.023      0.077      0.300
 C6   O2 #11     C2     1    6   22    0     114.272      4.513      0.006      0.021      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3809


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      H1       22  22  22   5     0     106.937     0.209   0.000   0.000   0.236
 C1   C2 #2      C3 #3      H2       22  22  22   5     0    -108.649     0.216   0.000   0.000   0.236
 C1   C2 #2      O2 #11     C6       22  22   6   1     0    -144.698     0.138   0.000   0.000   0.217
 C1   C3 #3      C2 #2      C7       22  22  22   4     0     108.346     0.215   0.000   0.000   0.236
 C1   C3 #3      C2 #2      O2       22  22  22   6     0    -106.036     0.206   0.000   0.000   0.236
 C1   O1 #10     C5 #5      H3       22   6   1   5     0      51.324     0.010   0.000   0.000   0.200
 C1   O1 #10     C5 #5      H4       22   6   1   5     0     -70.941     0.016   0.000   0.000   0.200
 C1   O1 #10     C5 #5      H5       22   6   1   5     0     170.527     0.012   0.000   0.000   0.200
 C2   C1 #1      C3 #3      H1       22  22  22   5     0    -108.929     0.217   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H2       22  22  22   5     0     108.544     0.215   0.000   0.000   0.236
 C2   C1 #1      O1 #10     C5       22  22   6   1     0     -83.049     0.070   0.000   0.000   0.217
 C2   C3 #3      C1 #1      C4       22  22  22   4     0    -112.285     0.227   0.000   0.000   0.236
 C2   C3 #3      C1 #1      O1       22  22  22   6     0     110.121     0.221   0.000   0.000   0.236
 C2   O2 #11     C6 #6      H6       22   6   1   5     0     174.117     0.005   0.000   0.000   0.200
 C2   O2 #11     C6 #6      H7       22   6   1   5     0      55.207     0.003   0.000   0.000   0.200
 C2   O2 #11     C6 #6      H8       22   6   1   5     0     -67.231     0.007   0.000   0.000   0.200
 C3   C1 #1      C2 #2      C7       22  22  22   4     0    -109.941     0.220   0.000   0.000   0.236
 C3   C1 #1      C2 #2      O2       22  22  22   6     0     106.697     0.209   0.000   0.000   0.236
 C3   C1 #1      O1 #10     C5       22  22   6   1     0    -149.757     0.110   0.000   0.000   0.217
 C3   C2 #2      C1 #1      C4       22  22  22   4     0     105.568     0.204   0.000   0.000   0.236
 C3   C2 #2      C1 #1      O1       22  22  22   6     0    -101.797     0.186   0.000   0.000   0.236
 C3   C2 #2      O2 #11     C6       22  22   6   1     0     -77.137     0.041   0.000   0.000   0.217
 C4   C1 #1      C2 #2      C7        4  22  22   4     0      -4.373     0.233   0.000   0.000   0.236
 C4   C1 #1      C2 #2      O2        4  22  22   6     0    -147.735     0.132   0.000   0.000   0.236
 C4   C1 #1      C3 #3      H1        4  22  22   5     0     138.786     0.183   0.000   0.000   0.236
 C4   C1 #1      C3 #3      H2        4  22  22   5     0      -3.741     0.234   0.000   0.000   0.236
 C4   C1 #1      O1 #10     C5        4  22   6   1     0      71.418     0.019   0.000   0.000   0.217
 C6   O2 #11     C2 #2      C7        1   6  22   4     0      70.325     0.015   0.000   0.000   0.217
 C7   C2 #2      C1 #1      O1        4  22  22   6     0     148.262     0.129   0.000   0.000   0.236
 C7   C2 #2      C3 #3      H1        4  22  22   5     0    -144.717     0.150   0.000   0.000   0.236
 C7   C2 #2      C3 #3      H2        4  22  22   5     0      -0.303     0.236   0.000   0.000   0.236
 O1   C1 #1      C2 #2      O2        6  22  22   6     0       4.900     0.232   0.000   0.000   0.236
 O1   C1 #1      C3 #3      H1        6  22  22   5     0       1.192     0.236   0.000   0.000   0.236
 O1   C1 #1      C3 #3      H2        6  22  22   5     0    -141.335     0.170   0.000   0.000   0.236
 O2   C2 #2      C3 #3      H1        6  22  22   5     0       0.902     0.236   0.000   0.000   0.236
 O2   C2 #2      C3 #3      H2        6  22  22   5     0     145.316     0.147   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     5.3070


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.253     8.048    22.709   -14.662    20.759     0.446

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C2 #2       3.261    0.234    0.714   -0.480    5.329  3.961  0.068 
 C5 #5      C3 #3       3.696   -0.051    0.162   -0.213   -3.723  3.961  0.068 
 C5 #5      C4 #4       3.045    1.018    1.870   -0.852   10.187  4.053  0.067 
 C6 #6      C1 #1       3.710   -0.053    0.155   -0.208    4.693  3.961  0.068 
 C6 #6      C3 #3       3.170    0.399    0.974   -0.575   -4.331  3.961  0.068 
 C7 #7      C4 #4       2.978    1.838    3.003   -1.165   16.813  4.154  0.068 
 C7 #7      C5 #5       4.275   -0.061    0.034   -0.094    9.720  4.053  0.067 
 C7 #7      C6 #6       3.040    1.038    1.898   -0.860   10.202  4.053  0.067 
 N1 #8      C2 #2       3.635   -0.044    0.191   -0.235   -9.526  3.938  0.070 
 N1 #8      C3 #3       3.562   -0.024    0.244   -0.268    7.683  3.938  0.070 
 N1 #8      C5 #5       3.881   -0.070    0.078   -0.148  -13.176  3.914  0.070 
 N1 #8      C7 #7       3.711   -0.041    0.194   -0.235  -22.240  4.032  0.068 
 N2 #9      C1 #1       3.601   -0.036    0.214   -0.250   -9.615  3.938  0.070 
 N2 #9      C3 #3       3.595   -0.034    0.218   -0.252    7.612  3.938  0.070 
 N2 #9      C4 #4       3.707   -0.040    0.196   -0.237  -22.264  4.032  0.068 
 N2 #9      C6 #6       3.861   -0.070    0.083   -0.153  -13.244  3.914  0.070 
 N2 #9      N1 #8       4.167   -0.062    0.030   -0.092   24.441  3.890  0.072 
 O1 #10     C6 #6       4.102   -0.055    0.023   -0.078   -9.585  3.771  0.068 
 O1 #10     C7 #7       3.799   -0.062    0.092   -0.153  -12.521  3.909  0.064 
 O1 #10     N1 #8       3.472   -0.050    0.182   -0.232   16.859  3.742  0.071 
 O2 #11     C4 #4       3.795   -0.062    0.093   -0.154  -12.533  3.909  0.064 
 O2 #11     C5 #5       3.250    0.065    0.423   -0.357  -12.059  3.771  0.068 
 O2 #11     N2 #9       3.469   -0.049    0.184   -0.233   16.874  3.742  0.071 
 O2 #11     O1 #10      2.844    0.461    1.114   -0.653   15.766  3.558  0.076 
 H1 #12     C4 #4       3.400   -0.008    0.089   -0.097    3.264  3.763  0.025 
 H1 #12     C6 #6       3.110    0.024    0.169   -0.145    2.942  3.599  0.028 
 H1 #12     C7 #7       3.454   -0.014    0.073   -0.088    3.214  3.763  0.025 
 H1 #12     O1 #10      2.608    0.289    0.630   -0.341   -4.010  3.325  0.035 
 H1 #12     O2 #11      2.688    0.174    0.455   -0.281   -3.893  3.325  0.035 
 H2 #13     C4 #4       2.719    0.620    1.030   -0.410    4.066  3.763  0.025 
 H2 #13     C6 #6       3.893   -0.023    0.010   -0.034    2.358  3.599  0.028 
 H2 #13     C7 #7       2.763    0.511    0.881   -0.370    4.003  3.763  0.025 
 H2 #13     N1 #8       3.509   -0.030    0.036   -0.066   -5.198  3.563  0.030 
 H2 #13     N2 #9       3.567   -0.030    0.029   -0.059   -5.115  3.563  0.030 
 H2 #13     O1 #10      3.387   -0.035    0.028   -0.063   -3.101  3.325  0.035 
 H2 #13     O2 #11      3.431   -0.034    0.024   -0.057   -3.062  3.325  0.035 
 H3 #14     C1 #1       2.630    0.664    1.107   -0.443    0.000  3.633  0.027 
 H3 #14     C2 #2       2.966    0.112    0.317   -0.205    0.000  3.633  0.027 
 H3 #14     C3 #3       3.823   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H3 #14     C4 #4       3.363   -0.003    0.102   -0.104    0.000  3.763  0.025 
 H3 #14     C7 #7       3.805   -0.025    0.022   -0.047    0.000  3.763  0.025 
 H3 #14     O2 #11      2.701    0.159    0.431   -0.272    0.000  3.325  0.035 
 H4 #15     C1 #1       2.767    0.348    0.668   -0.320    0.000  3.633  0.027 
 H4 #15     C2 #2       3.829   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H4 #15     C4 #4       2.847    0.347    0.653   -0.305    0.000  3.763  0.025 
 H4 #15     N1 #8       3.390   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H5 #16     C1 #1       3.335   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H6 #17     C2 #2       3.342   -0.016    0.078   -0.095    0.000  3.633  0.027 
 H6 #17     C7 #7       4.028   -0.022    0.010   -0.032    0.000  3.763  0.025 
 H7 #18     C1 #1       3.806   -0.025    0.015   -0.040    0.000  3.633  0.027 
 H7 #18     C2 #2       2.659    0.582    0.995   -0.413    0.000  3.633  0.027 
 H7 #18     C3 #3       2.865    0.207    0.463   -0.256    0.000  3.633  0.027 
 H7 #18     C7 #7       3.400   -0.008    0.089   -0.097    0.000  3.763  0.025 
 H7 #18     H1 #12      2.570    0.018    0.128   -0.111    0.000  2.970  0.022 
 H8 #19     C2 #2       2.747    0.384    0.720   -0.336    0.000  3.633  0.027 
 H8 #19     C3 #3       3.695   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H8 #19     C7 #7       2.813    0.407    0.737   -0.330    0.000  3.763  0.025 
 H8 #19     N2 #9       3.337   -0.023    0.068   -0.091    0.000  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEMDAD

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2        22    C3 #3        22    C4 #4         4
 N1 #5        42    N2 #6         8    C5 #7         1    C6 #8         1
 C7 #9         4    N3 #10       42    N4 #11        8    C8 #12        1
 C9 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5    H13 #26       5    H14 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR3R   C3 #3       CR3R   C4 #4       CSP 
 N1 #5       NSP    N2 #6       NR     C5 #7       CR     C6 #8       CR  
 C7 #9       CSP    N3 #10      NSP    N4 #11      NR     C8 #12      CR  
 C9 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HC     H14 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.263    C2 #2      0.263    C3 #3     -0.200    C4 #4      0.452
 N1 #5     -0.557    N2 #6     -0.698    C5 #7      0.270    C6 #8      0.270
 C7 #9      0.452    N3 #10    -0.557    N4 #11    -0.698    C8 #12     0.270
 C9 #13     0.270    H1 #14     0.100    H2 #15     0.100    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N3 #10     0.000    N4 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     67.23109
 
 Bond Stretching          3.79358
 Angle Bending            3.91435
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.38204
 Bond Torsion
     Rotatable Bonds     -0.66447
     Ring Bonds           4.82887
     Total Torsion        4.16440
 Nonbonded
     vdW Repulsion       43.00916
     vdW Attraction     -26.98477
     Net vdW             16.02438
 Electrostatic           39.71642
 
     RMS gradient =  3.21E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22   22     0      1.557    1.499    0.058     0.870     3.969
 C1 #1      C3 #3         22   22     0      1.516    1.499    0.017     0.078     3.969
 C1 #1      C4 #4         22    4     0      1.459    1.426    0.033     0.401     5.400
 C1 #1      N2 #6         22    8     0      1.512    1.457    0.055     0.823     4.223
 C2 #2      C3 #3         22   22     0      1.516    1.499    0.017     0.078     3.969
 C2 #2      C7 #9         22    4     0      1.459    1.426    0.033     0.401     5.400
 C2 #2      N4 #11        22    8     0      1.512    1.457    0.055     0.823     4.223
 C3 #3      H1 #14        22    5     0      1.085    1.082    0.003     0.004     5.191
 C3 #3      H2 #15        22    5     0      1.085    1.082    0.003     0.004     5.191
 C4 #4      N1 #5          4   42     0      1.161    1.160    0.001     0.003    16.582
 N2 #6      C5 #7          8    1     0      1.465    1.451    0.014     0.066     5.084
 N2 #6      C6 #8          8    1     0      1.465    1.451    0.014     0.075     5.084
 C5 #7      H3 #16         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #7      H4 #17         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #7      H5 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #8      H6 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #8      H7 #20         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #8      H8 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #9      N3 #10         4   42     0      1.161    1.160    0.001     0.003    16.582
 N4 #11     C8 #12         8    1     0      1.465    1.451    0.014     0.074     5.084
 N4 #11     C9 #13         8    1     0      1.465    1.451    0.014     0.066     5.084
 C8 #12     H9 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #12     H10 #23        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #12     H11 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #13     H12 #25        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #13     H13 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #13     H14 #27        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.7936


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22   22   22    3      59.087     60.000     -0.913      0.003      0.171
 C2   C1 #1      C4    22   22    4    0     116.881    118.890     -2.009      0.079      0.877
 C2   C1 #1      N2    22   22    8    0     119.187    120.144     -0.957      0.019      0.925
 C3   C1 #1      C4    22   22    4    0     115.603    118.890     -3.287      0.212      0.877
 C3   C1 #1      N2    22   22    8    0     116.025    120.144     -4.119      0.354      0.925
 C4   C1 #1      N2     4   22    8    0     117.126    119.034     -1.908      0.078      0.966
 C1   C2 #2      C3    22   22   22    3      59.087     60.000     -0.913      0.003      0.171
 C1   C2 #2      C7    22   22    4    0     116.881    118.890     -2.009      0.079      0.877
 C1   C2 #2      N4    22   22    8    0     119.187    120.144     -0.957      0.019      0.925
 C3   C2 #2      C7    22   22    4    0     115.603    118.890     -3.287      0.213      0.877
 C3   C2 #2      N4    22   22    8    0     116.025    120.144     -4.119      0.354      0.925
 C7   C2 #2      N4     4   22    8    0     117.126    119.034     -1.908      0.078      0.966
 C1   C3 #3      C2    22   22   22    3      61.826     60.000      1.826      0.012      0.171
 C1   C3 #3      H1    22   22    5    0     118.298    117.875      0.423      0.002      0.583
 C1   C3 #3      H2    22   22    5    0     118.429    117.875      0.554      0.004      0.583
 C2   C3 #3      H1    22   22    5    0     118.430    117.875      0.555      0.004      0.583
 C2   C3 #3      H2    22   22    5    0     118.297    117.875      0.422      0.002      0.583
 H1   C3 #3      H2     5   22    5    0     112.755    114.938     -2.183      0.026      0.242
 C1   C4 #4      N1    22    4   42    0     177.774    180.000     -2.226      0.051      0.472
 C1   N2 #6      C5    22    8    1    0     112.834    109.200      3.634      0.324      1.147
 C1   N2 #6      C6    22    8    1    0     112.685    109.200      3.485      0.298      1.147
 C5   N2 #6      C6     1    8    1    0     110.383    107.018      3.365      0.264      1.090
 N2   C5 #7      H3     8    1    5    0     110.425    110.297      0.128      0.000      0.653
 N2   C5 #7      H4     8    1    5    0     112.392    110.297      2.095      0.062      0.653
 N2   C5 #7      H5     8    1    5    0     110.655    110.297      0.358      0.002      0.653
 H3   C5 #7      H4     5    1    5    0     108.274    108.836     -0.562      0.004      0.516
 H3   C5 #7      H5     5    1    5    0     106.650    108.836     -2.186      0.055      0.516
 H4   C5 #7      H5     5    1    5    0     108.237    108.836     -0.599      0.004      0.516
 N2   C6 #8      H6     8    1    5    0     110.800    110.297      0.503      0.004      0.653
 N2   C6 #8      H7     8    1    5    0     112.343    110.297      2.046      0.059      0.653
 N2   C6 #8      H8     8    1    5    0     110.372    110.297      0.075      0.000      0.653
 H6   C6 #8      H7     5    1    5    0     108.112    108.836     -0.724      0.006      0.516
 H6   C6 #8      H8     5    1    5    0     106.731    108.836     -2.105      0.051      0.516
 H7   C6 #8      H8     5    1    5    0     108.277    108.836     -0.559      0.004      0.516
 C2   C7 #9      N3    22    4   42    0     177.774    180.000     -2.226      0.051      0.472
 C2   N4 #11     C8    22    8    1    0     112.686    109.200      3.486      0.298      1.147
 C2   N4 #11     C9    22    8    1    0     112.834    109.200      3.634      0.324      1.147
 C8   N4 #11     C9     1    8    1    0     110.383    107.018      3.365      0.264      1.090
 N4   C8 #12     H9     8    1    5    0     112.344    110.297      2.047      0.059      0.653
 N4   C8 #12     H10    8    1    5    0     110.373    110.297      0.076      0.000      0.653
 N4   C8 #12     H11    8    1    5    0     110.800    110.297      0.503      0.004      0.653
 H9   C8 #12     H10    5    1    5    0     108.277    108.836     -0.559      0.004      0.516
 H9   C8 #12     H11    5    1    5    0     108.111    108.836     -0.725      0.006      0.516
 H10  C8 #12     H11    5    1    5    0     106.731    108.836     -2.105      0.051      0.516
 N4   C9 #13     H12    8    1    5    0     110.425    110.297      0.128      0.000      0.653
 N4   C9 #13     H13    8    1    5    0     110.656    110.297      0.359      0.002      0.653
 N4   C9 #13     H14    8    1    5    0     112.392    110.297      2.095      0.062      0.653
 H12  C9 #13     H13    5    1    5    0     106.650    108.836     -2.186      0.055      0.516
 H12  C9 #13     H14    5    1    5    0     108.274    108.836     -0.562      0.004      0.516
 H13  C9 #13     H14    5    1    5    0     108.236    108.836     -0.600      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9144


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    22   22    4    0     116.881     -2.009      0.058     -0.089      0.300
 C4   C1 #1      C2     4   22   22    0     116.881     -2.009      0.033     -0.050      0.300
 C2   C1 #1      N2    22   22    8    0     119.187     -0.957      0.058     -0.042      0.300
 N2   C1 #1      C2     8   22   22    0     119.187     -0.957      0.055     -0.040      0.300
 C3   C1 #1      C4    22   22    4    0     115.603     -3.287      0.017     -0.042      0.300
 C4   C1 #1      C3     4   22   22    0     115.603     -3.287      0.033     -0.082      0.300
 C3   C1 #1      N2    22   22    8    0     116.025     -4.119      0.017     -0.052      0.300
 N2   C1 #1      C3     8   22   22    0     116.025     -4.119      0.055     -0.171      0.300
 C4   C1 #1      N2     4   22    8    0     117.126     -1.908      0.033     -0.048      0.300
 N2   C1 #1      C4     8   22    4    0     117.126     -1.908      0.055     -0.079      0.300
 C1   C2 #2      C7    22   22    4    0     116.881     -2.009      0.058     -0.088      0.300
 C7   C2 #2      C1     4   22   22    0     116.881     -2.009      0.033     -0.050      0.300
 C1   C2 #2      N4    22   22    8    0     119.187     -0.957      0.058     -0.042      0.300
 N4   C2 #2      C1     8   22   22    0     119.187     -0.957      0.055     -0.040      0.300
 C3   C2 #2      C7    22   22    4    0     115.603     -3.287      0.017     -0.042      0.300
 C7   C2 #2      C3     4   22   22    0     115.603     -3.287      0.033     -0.082      0.300
 C3   C2 #2      N4    22   22    8    0     116.025     -4.119      0.017     -0.052      0.300
 N4   C2 #2      C3     8   22   22    0     116.025     -4.119      0.055     -0.171      0.300
 C7   C2 #2      N4     4   22    8    0     117.126     -1.908      0.033     -0.048      0.300
 N4   C2 #2      C7     8   22    4    0     117.126     -1.908      0.055     -0.079      0.300
 C1   C3 #3      H1    22   22    5    0     118.298      0.423      0.017      0.002      0.108
 H1   C3 #3      C1     5   22   22    0     118.298      0.423      0.003      0.001      0.181
 C1   C3 #3      H2    22   22    5    0     118.429      0.554      0.017      0.003      0.108
 H2   C3 #3      C1     5   22   22    0     118.429      0.554      0.003      0.001      0.181
 C2   C3 #3      H1    22   22    5    0     118.430      0.555      0.017      0.003      0.108
 H1   C3 #3      C2     5   22   22    0     118.430      0.555      0.003      0.001      0.181
 C2   C3 #3      H2    22   22    5    0     118.297      0.422      0.017      0.002      0.108
 H2   C3 #3      C2     5   22   22    0     118.297      0.422      0.003      0.001      0.181
 H1   C3 #3      H2     5   22    5    0     112.755     -2.183      0.003     -0.004      0.254
 H2   C3 #3      H1     5   22    5    0     112.755     -2.183      0.003     -0.004      0.254
 C1   N2 #6      C5    22    8    1    0     112.834      3.634      0.055      0.150      0.300
 C5   N2 #6      C1     1    8   22    0     112.834      3.634      0.014      0.037      0.300
 C1   N2 #6      C6    22    8    1    0     112.685      3.485      0.055      0.144      0.300
 C6   N2 #6      C1     1    8   22    0     112.685      3.485      0.014      0.038      0.300
 C5   N2 #6      C6     1    8    1    0     110.383      3.365      0.014      0.036      0.312
 C6   N2 #6      C5     1    8    1    0     110.383      3.365      0.014      0.038      0.312
 N2   C5 #7      H3     8    1    5    0     110.425      0.128      0.014      0.002      0.358
 H3   C5 #7      N2     5    1    8    0     110.425      0.128      0.003      0.000      0.027
 N2   C5 #7      H4     8    1    5    0     112.392      2.095      0.014      0.026      0.358
 H4   C5 #7      N2     5    1    8    0     112.392      2.095      0.003      0.000      0.027
 N2   C5 #7      H5     8    1    5    0     110.655      0.358      0.014      0.004      0.358
 H5   C5 #7      N2     5    1    8    0     110.655      0.358      0.002      0.000      0.027
 H3   C5 #7      H4     5    1    5    0     108.274     -0.562      0.003      0.000      0.115
 H4   C5 #7      H3     5    1    5    0     108.274     -0.562      0.003      0.000      0.115
 H3   C5 #7      H5     5    1    5    0     106.650     -2.186      0.003     -0.002      0.115
 H5   C5 #7      H3     5    1    5    0     106.650     -2.186      0.002     -0.001      0.115
 H4   C5 #7      H5     5    1    5    0     108.237     -0.599      0.003      0.000      0.115
 H5   C5 #7      H4     5    1    5    0     108.237     -0.599      0.002      0.000      0.115
 N2   C6 #8      H6     8    1    5    0     110.800      0.503      0.014      0.007      0.358
 H6   C6 #8      N2     5    1    8    0     110.800      0.503      0.002      0.000      0.027
 N2   C6 #8      H7     8    1    5    0     112.343      2.046      0.014      0.027      0.358
 H7   C6 #8      N2     5    1    8    0     112.343      2.046      0.003      0.000      0.027
 N2   C6 #8      H8     8    1    5    0     110.372      0.075      0.014      0.001      0.358
 H8   C6 #8      N2     5    1    8    0     110.372      0.075      0.003      0.000      0.027
 H6   C6 #8      H7     5    1    5    0     108.112     -0.724      0.002      0.000      0.115
 H7   C6 #8      H6     5    1    5    0     108.112     -0.724      0.003     -0.001      0.115
 H6   C6 #8      H8     5    1    5    0     106.731     -2.105      0.002     -0.001      0.115
 H8   C6 #8      H6     5    1    5    0     106.731     -2.105      0.003     -0.002      0.115
 H7   C6 #8      H8     5    1    5    0     108.277     -0.559      0.003      0.000      0.115
 H8   C6 #8      H7     5    1    5    0     108.277     -0.559      0.003      0.000      0.115
 C2   N4 #11     C8    22    8    1    0     112.686      3.486      0.055      0.144      0.300
 C8   N4 #11     C2     1    8   22    0     112.686      3.486      0.014      0.038      0.300
 C2   N4 #11     C9    22    8    1    0     112.834      3.634      0.055      0.150      0.300
 C9   N4 #11     C2     1    8   22    0     112.834      3.634      0.014      0.037      0.300
 C8   N4 #11     C9     1    8    1    0     110.383      3.365      0.014      0.038      0.312
 C9   N4 #11     C8     1    8    1    0     110.383      3.365      0.014      0.036      0.312
 N4   C8 #12     H9     8    1    5    0     112.344      2.047      0.014      0.027      0.358
 H9   C8 #12     N4     5    1    8    0     112.344      2.047      0.003      0.000      0.027
 N4   C8 #12     H10    8    1    5    0     110.373      0.076      0.014      0.001      0.358
 H10  C8 #12     N4     5    1    8    0     110.373      0.076      0.003      0.000      0.027
 N4   C8 #12     H11    8    1    5    0     110.800      0.503      0.014      0.007      0.358
 H11  C8 #12     N4     5    1    8    0     110.800      0.503      0.002      0.000      0.027
 H9   C8 #12     H10    5    1    5    0     108.277     -0.559      0.003      0.000      0.115
 H10  C8 #12     H9     5    1    5    0     108.277     -0.559      0.003      0.000      0.115
 H9   C8 #12     H11    5    1    5    0     108.111     -0.725      0.003     -0.001      0.115
 H11  C8 #12     H9     5    1    5    0     108.111     -0.725      0.002      0.000      0.115
 H10  C8 #12     H11    5    1    5    0     106.731     -2.105      0.003     -0.002      0.115
 H11  C8 #12     H10    5    1    5    0     106.731     -2.105      0.002     -0.001      0.115
 N4   C9 #13     H12    8    1    5    0     110.425      0.128      0.014      0.002      0.358
 H12  C9 #13     N4     5    1    8    0     110.425      0.128      0.003      0.000      0.027
 N4   C9 #13     H13    8    1    5    0     110.656      0.359      0.014      0.004      0.358
 H13  C9 #13     N4     5    1    8    0     110.656      0.359      0.002      0.000      0.027
 N4   C9 #13     H14    8    1    5    0     112.392      2.095      0.014      0.026      0.358
 H14  C9 #13     N4     5    1    8    0     112.392      2.095      0.003      0.000      0.027
 H12  C9 #13     H13    5    1    5    0     106.650     -2.186      0.003     -0.002      0.115
 H13  C9 #13     H12    5    1    5    0     106.650     -2.186      0.002     -0.001      0.115
 H12  C9 #13     H14    5    1    5    0     108.274     -0.562      0.003      0.000      0.115
 H14  C9 #13     H12    5    1    5    0     108.274     -0.562      0.003      0.000      0.115
 H13  C9 #13     H14    5    1    5    0     108.236     -0.600      0.002      0.000      0.115
 H14  C9 #13     H13    5    1    5    0     108.236     -0.600      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3820


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   C5   C6 #8         22  8  1  1       -48.407       0.000      0.000
 C1   N2   C6   C5 #7         22  8  1  1        48.337       0.000      0.000
 C5   N2   C6   C1 #1          1  8  1 22       -47.334       0.000      0.000
 C2   N4   C8   C9 #13        22  8  1  1        48.337       0.000      0.000
 C2   N4   C9   C8 #12        22  8  1  1       -48.407       0.000      0.000
 C8   N4   C9   C2 #2          1  8  1 22        47.334       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      H1       22  22  22   5     0     108.757     0.216   0.000   0.000   0.236
 C1   C2 #2      C3 #3      H2       22  22  22   5     0    -108.965     0.217   0.000   0.000   0.236
 C1   C2 #2      N4 #11     C8       22  22   8   1     0     -88.054     0.133   0.000   0.000   0.297
 C1   C2 #2      N4 #11     C9       22  22   8   1     0     146.099     0.179   0.000   0.000   0.297
 C1   C3 #3      C2 #2      C7       22  22  22   4     0    -107.305     0.211   0.000   0.000   0.236
 C1   C3 #3      C2 #2      N4       22  22  22   8     0     109.887     0.220   0.000   0.000   0.236
 C1   N2 #6      C5 #7      H3       22   8   1   5     0    -173.227     0.011   0.000  -0.300   0.500
 C1   N2 #6      C5 #7      H4       22   8   1   5     0      65.755    -0.238   0.000  -0.300   0.500
 C1   N2 #6      C5 #7      H5       22   8   1   5     0     -55.378    -0.196   0.000  -0.300   0.500
 C1   N2 #6      C6 #8      H6       22   8   1   5     0      53.988    -0.184   0.000  -0.300   0.500
 C1   N2 #6      C6 #8      H7       22   8   1   5     0     -67.055    -0.238   0.000  -0.300   0.500
 C1   N2 #6      C6 #8      H8       22   8   1   5     0     171.994     0.016   0.000  -0.300   0.500
 C2   C1 #1      C3 #3      H1       22  22  22   5     0    -108.965     0.217   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H2       22  22  22   5     0     108.756     0.216   0.000   0.000   0.236
 C2   C1 #1      N2 #6      C5       22  22   8   1     0     146.100     0.179   0.000   0.000   0.297
 C2   C1 #1      N2 #6      C6       22  22   8   1     0     -88.054     0.133   0.000   0.000   0.297
 C2   C3 #3      C1 #1      C4       22  22  22   4     0    -107.304     0.211   0.000   0.000   0.236
 C2   C3 #3      C1 #1      N2       22  22  22   8     0     109.887     0.220   0.000   0.000   0.236
 C2   N4 #11     C8 #12     H9       22   8   1   5     0     -67.054    -0.238   0.000  -0.300   0.500
 C2   N4 #11     C8 #12     H10      22   8   1   5     0     171.994     0.016   0.000  -0.300   0.500
 C2   N4 #11     C8 #12     H11      22   8   1   5     0      53.988    -0.184   0.000  -0.300   0.500
 C2   N4 #11     C9 #13     H12      22   8   1   5     0    -173.227     0.011   0.000  -0.300   0.500
 C2   N4 #11     C9 #13     H13      22   8   1   5     0     -55.378    -0.196   0.000  -0.300   0.500
 C2   N4 #11     C9 #13     H14      22   8   1   5     0      65.755    -0.238   0.000  -0.300   0.500
 C3   C1 #1      C2 #2      C7       22  22  22   4     0     105.139     0.202   0.000   0.000   0.236
 C3   C1 #1      C2 #2      N4       22  22  22   8     0    -104.555     0.199   0.000   0.000   0.236
 C3   C1 #1      N2 #6      C5       22  22   8   1     0      78.564     0.065   0.000   0.000   0.297
 C3   C1 #1      N2 #6      C6       22  22   8   1     0    -155.589     0.106   0.000   0.000   0.297
 C3   C2 #2      C1 #1      C4       22  22  22   4     0     105.140     0.202   0.000   0.000   0.236
 C3   C2 #2      C1 #1      N2       22  22  22   8     0    -104.555     0.199   0.000   0.000   0.236
 C3   C2 #2      N4 #11     C8       22  22   8   1     0    -155.590     0.106   0.000   0.000   0.297
 C3   C2 #2      N4 #11     C9       22  22   8   1     0      78.563     0.065   0.000   0.000   0.297
 C4   C1 #1      C2 #2      C7        4  22  22   4     0    -149.722     0.120   0.000   0.000   0.236
 C4   C1 #1      C2 #2      N4        4  22  22   8     0       0.584     0.236   0.000   0.000   0.236
 C4   C1 #1      C3 #3      H1        4  22  22   5     0     143.730     0.156   0.000   0.000   0.236
 C4   C1 #1      C3 #3      H2        4  22  22   5     0       1.452     0.236   0.000   0.000   0.236
 C4   C1 #1      N2 #6      C5        4  22   8   1     0     -63.666     0.003   0.000   0.000   0.297
 C4   C1 #1      N2 #6      C6        4  22   8   1     0      62.180     0.001   0.000   0.000   0.297
 N2   C1 #1      C2 #2      C7        8  22  22   4     0       0.583     0.236   0.000   0.000   0.236
 N2   C1 #1      C2 #2      N4        8  22  22   8     0     150.890     0.113   0.000   0.000   0.236
 N2   C1 #1      C3 #3      H1        8  22  22   5     0       0.921     0.236   0.000   0.000   0.236
 N2   C1 #1      C3 #3      H2        8  22  22   5     0    -141.357     0.170   0.000   0.000   0.236
 C5   N2 #6      C6 #8      H6        1   8   1   5     0    -178.854     0.000   0.393  -0.385   0.562
 C5   N2 #6      C6 #8      H7        1   8   1   5     0      60.104     0.005   0.393  -0.385   0.562
 C5   N2 #6      C6 #8      H8        1   8   1   5     0     -60.848    -0.001   0.393  -0.385   0.562
 C6   N2 #6      C5 #7      H3        1   8   1   5     0      59.697     0.009   0.393  -0.385   0.562
 C6   N2 #6      C5 #7      H4        1   8   1   5     0     -61.321    -0.005   0.393  -0.385   0.562
 C6   N2 #6      C5 #7      H5        1   8   1   5     0     177.546     0.002   0.393  -0.385   0.562
 C7   C2 #2      C3 #3      H1        4  22  22   5     0       1.452     0.236   0.000   0.000   0.236
 C7   C2 #2      C3 #3      H2        4  22  22   5     0     143.731     0.156   0.000   0.000   0.236
 C7   C2 #2      N4 #11     C8        4  22   8   1     0      62.180     0.001   0.000   0.000   0.297
 C7   C2 #2      N4 #11     C9        4  22   8   1     0     -63.666     0.003   0.000   0.000   0.297
 N4   C2 #2      C3 #3      H1        8  22  22   5     0    -141.356     0.170   0.000   0.000   0.236
 N4   C2 #2      C3 #3      H2        8  22  22   5     0       0.922     0.236   0.000   0.000   0.236
 C8   N4 #11     C9 #13     H12       1   8   1   5     0      59.697     0.009   0.393  -0.385   0.562
 C8   N4 #11     C9 #13     H13       1   8   1   5     0     177.546     0.002   0.393  -0.385   0.562
 C8   N4 #11     C9 #13     H14       1   8   1   5     0     -61.321    -0.005   0.393  -0.385   0.562
 C9   N4 #11     C8 #12     H9        1   8   1   5     0      60.105     0.005   0.393  -0.385   0.562
 C9   N4 #11     C8 #12     H10       1   8   1   5     0     -60.848    -0.001   0.393  -0.385   0.562
 C9   N4 #11     C8 #12     H11       1   8   1   5     0    -178.854     0.000   0.393  -0.385   0.562

   TOTAL TORSION STRAIN ENERGY =     4.1644


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    55.076    16.024    43.009   -26.985    39.716    -0.664

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      C2 #2       3.620   -0.041    0.201   -0.242   -9.944  3.938  0.070 
 N1 #5      C3 #3       3.559   -0.023    0.246   -0.269    7.688  3.938  0.070 
 N2 #6      N1 #5       3.556   -0.014    0.276   -0.290   26.856  3.962  0.072 
 C5 #7      C2 #2       3.845   -0.066    0.099   -0.165    4.541  3.961  0.068 
 C5 #7      C3 #3       3.238    0.270    0.772   -0.502   -4.090  3.961  0.068 
 C5 #7      C4 #4       3.081    0.868    1.658   -0.790    9.710  4.053  0.067 
 C5 #7      N1 #5       3.870   -0.070    0.081   -0.150  -12.741  3.914  0.070 
 C6 #8      C2 #2       3.406    0.072    0.434   -0.362    5.118  3.961  0.068 
 C6 #8      C3 #3       3.815   -0.064    0.109   -0.173   -3.479  3.961  0.068 
 C6 #8      C4 #4       3.065    0.930    1.746   -0.816    9.758  4.053  0.067 
 C6 #8      N1 #5       3.856   -0.070    0.084   -0.154  -12.787  3.914  0.070 
 C7 #9      C4 #4       3.820   -0.040    0.194   -0.234   13.155  4.154  0.068 
 C7 #9      N2 #6       2.955    1.741    2.885   -1.144  -26.157  4.093  0.070 
 C7 #9      C5 #7       4.279   -0.061    0.033   -0.094    9.363  4.053  0.067 
 C7 #9      C6 #8       3.500    0.059    0.406   -0.347   11.417  4.053  0.067 
 N3 #10     C1 #1       3.620   -0.041    0.201   -0.242   -9.944  3.938  0.070 
 N3 #10     C3 #3       3.559   -0.023    0.246   -0.269    7.688  3.938  0.070 
 N3 #10     N2 #6       3.657   -0.046    0.196   -0.242   34.834  3.962  0.072 
 N3 #10     C6 #8       4.007   -0.068    0.052   -0.120  -12.312  3.914  0.070 
 N4 #11     C4 #4       2.955    1.741    2.885   -1.144  -26.157  4.093  0.070 
 N4 #11     N1 #5       3.657   -0.046    0.196   -0.242   34.834  3.962  0.072 
 N4 #11     N2 #6       3.965   -0.072    0.088   -0.160   30.220  4.028  0.072 
 N4 #11     C6 #8       4.485   -0.049    0.015   -0.064  -13.800  3.984  0.070 
 N4 #11     N3 #10      3.556   -0.014    0.276   -0.290   26.856  3.962  0.072 
 C8 #12     C1 #1       3.406    0.072    0.434   -0.362    5.118  3.961  0.068 
 C8 #12     C3 #3       3.815   -0.064    0.109   -0.173   -3.479  3.961  0.068 
 C8 #12     C4 #4       3.500    0.059    0.406   -0.347   11.417  4.053  0.067 
 C8 #12     N1 #5       4.007   -0.068    0.052   -0.120  -12.312  3.914  0.070 
 C8 #12     N2 #6       4.485   -0.049    0.015   -0.064  -13.800  3.984  0.070 
 C8 #12     C6 #8       4.532   -0.043    0.011   -0.054    5.284  3.938  0.068 
 C8 #12     C7 #9       3.065    0.930    1.746   -0.816    9.758  4.053  0.067 
 C8 #12     N3 #10      3.856   -0.070    0.084   -0.154  -12.787  3.914  0.070 
 C9 #13     C1 #1       3.845   -0.066    0.099   -0.165    4.541  3.961  0.068 
 C9 #13     C3 #3       3.238    0.270    0.772   -0.502   -4.090  3.961  0.068 
 C9 #13     C4 #4       4.279   -0.061    0.033   -0.094    9.363  4.053  0.067 
 C9 #13     C7 #9       3.081    0.868    1.658   -0.790    9.710  4.053  0.067 
 C9 #13     N3 #10      3.870   -0.070    0.081   -0.150  -12.741  3.914  0.070 
 H1 #14     C4 #4       3.428   -0.012    0.080   -0.092    3.237  3.763  0.025 
 H1 #14     N2 #6       2.724    0.490    0.870   -0.380   -6.267  3.667  0.028 
 H1 #14     C5 #7       3.187    0.003    0.127   -0.124    2.770  3.599  0.028 
 H1 #14     C7 #9       2.688    0.709    1.151   -0.442    4.113  3.763  0.025 
 H1 #14     N3 #10      3.482   -0.029    0.040   -0.069   -5.238  3.563  0.030 
 H1 #14     N4 #11      3.471   -0.024    0.055   -0.079   -4.937  3.667  0.028 
 H2 #15     C4 #4       2.688    0.709    1.151   -0.442    4.113  3.763  0.025 
 H2 #15     N1 #5       3.482   -0.029    0.040   -0.069   -5.238  3.563  0.030 
 H2 #15     N2 #6       3.471   -0.024    0.055   -0.079   -4.937  3.667  0.028 
 H2 #15     C7 #9       3.428   -0.012    0.080   -0.092    3.237  3.763  0.025 
 H2 #15     N4 #11      2.724    0.490    0.870   -0.380   -6.267  3.667  0.028 
 H2 #15     C9 #13      3.187    0.003    0.127   -0.124    2.770  3.599  0.028 
 H3 #16     C1 #1       3.429   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H3 #16     C6 #8       2.660    0.527    0.925   -0.397    0.000  3.599  0.028 
 H4 #17     C1 #1       2.811    0.277    0.567   -0.289    0.000  3.633  0.027 
 H4 #17     C3 #3       3.757   -0.026    0.018   -0.044    0.000  3.633  0.027 
 H4 #17     C4 #4       2.859    0.329    0.627   -0.298    0.000  3.763  0.025 
 H4 #17     N1 #5       3.345   -0.024    0.066   -0.090    0.000  3.563  0.030 
 H4 #17     C6 #8       2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 H5 #18     C1 #1       2.704    0.472    0.844   -0.371    0.000  3.633  0.027 
 H5 #18     C2 #2       3.923   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H5 #18     C3 #3       2.927    0.144    0.368   -0.223    0.000  3.633  0.027 
 H5 #18     C4 #4       3.381   -0.006    0.095   -0.101    0.000  3.763  0.025 
 H5 #18     C6 #8       3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H5 #18     H1 #14      2.661   -0.004    0.085   -0.088    0.000  2.970  0.022 
 H6 #19     C1 #1       2.694    0.496    0.876   -0.380    0.000  3.633  0.027 
 H6 #19     C2 #2       3.129    0.027    0.172   -0.145    0.000  3.633  0.027 
 H6 #19     C4 #4       3.340    0.001    0.110   -0.109    0.000  3.763  0.025 
 H6 #19     C5 #7       3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H6 #19     C7 #9       3.006    0.153    0.368   -0.215    0.000  3.763  0.025 
 H6 #19     N3 #10      3.412   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H6 #19     C8 #12      3.832   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H7 #20     C1 #1       2.819    0.266    0.550   -0.284    0.000  3.633  0.027 
 H7 #20     C4 #4       2.852    0.339    0.641   -0.302    0.000  3.763  0.025 
 H7 #20     N1 #5       3.338   -0.023    0.068   -0.091    0.000  3.563  0.030 
 H7 #20     C5 #7       2.692    0.453    0.820   -0.368    0.000  3.599  0.028 
 H7 #20     H3 #16      3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H7 #20     H4 #17      2.525    0.034    0.158   -0.124    0.000  2.970  0.022 
 H8 #21     C1 #1       3.427   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H8 #21     C5 #7       2.669    0.506    0.895   -0.389    0.000  3.599  0.028 
 H8 #21     H3 #16      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H8 #21     H4 #17      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #22     C2 #2       2.819    0.266    0.550   -0.284    0.000  3.633  0.027 
 H9 #22     C7 #9       2.852    0.339    0.641   -0.302    0.000  3.763  0.025 
 H9 #22     N3 #10      3.338   -0.023    0.068   -0.091    0.000  3.563  0.030 
 H9 #22     C9 #13      2.692    0.453    0.820   -0.368    0.000  3.599  0.028 
 H10 #23    C2 #2       3.427   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H10 #23    C9 #13      2.669    0.506    0.895   -0.389    0.000  3.599  0.028 
 H11 #24    C1 #1       3.129    0.027    0.172   -0.145    0.000  3.633  0.027 
 H11 #24    C2 #2       2.694    0.496    0.876   -0.380    0.000  3.633  0.027 
 H11 #24    C4 #4       3.006    0.153    0.368   -0.215    0.000  3.763  0.025 
 H11 #24    N1 #5       3.412   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H11 #24    C6 #8       3.832   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H11 #24    C7 #9       3.340    0.001    0.110   -0.109    0.000  3.763  0.025 
 H11 #24    C9 #13      3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H12 #25    C2 #2       3.429   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H12 #25    C8 #12      2.660    0.528    0.925   -0.397    0.000  3.599  0.028 
 H12 #25    H9 #22      3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H12 #25    H10 #23     2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H13 #26    C1 #1       3.923   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H13 #26    C2 #2       2.704    0.472    0.844   -0.371    0.000  3.633  0.027 
 H13 #26    C3 #3       2.927    0.144    0.368   -0.223    0.000  3.633  0.027 
 H13 #26    C7 #9       3.381   -0.006    0.095   -0.101    0.000  3.763  0.025 
 H13 #26    C8 #12      3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H13 #26    H2 #15      2.661   -0.004    0.085   -0.088    0.000  2.970  0.022 
 H14 #27    C2 #2       2.811    0.277    0.567   -0.289    0.000  3.633  0.027 
 H14 #27    C3 #3       3.757   -0.026    0.018   -0.044    0.000  3.633  0.027 
 H14 #27    C7 #9       2.859    0.329    0.627   -0.298    0.000  3.763  0.025 
 H14 #27    N3 #10      3.345   -0.024    0.066   -0.090    0.000  3.563  0.030 
 H14 #27    C8 #12      2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 H14 #27    H9 #22      2.525    0.034    0.158   -0.124    0.000  2.970  0.022 
 H14 #27    H10 #23     3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GERCUB

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           9
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C1 #2        80    C2 #3        78    C3 #4        78
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8        37
 N1 #9        81    N2 #10       81    O1 #11       32    O2 #12       32
 O3 #13       32    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18       36    H6 #19       36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    C1 #2       CIM+   C2 #3       C5     C3 #4       C5  
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 N1 #9       NIM+   N2 #10      NIM+   O1 #11      O3S    O2 #12      O3S 
 O3 #13      O3S    H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HIM+   H6 #19      HIM+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.476    C1 #2      0.774    C2 #3      0.309    C3 #4      0.309
 C4 #5     -0.109    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.109
 N1 #9     -0.700    N2 #10    -0.700    O1 #11    -0.817    O2 #12    -0.817
 O3 #13    -0.817    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.450    H6 #19     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 N1 #9      0.500    N2 #10     0.500    O1 #11    -0.333    O2 #12    -0.333
 O3 #13    -0.333    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    108.97947
 
 Bond Stretching          4.07592
 Angle Bending           13.55975
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.96763
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       24.70288
     vdW Attraction     -13.68528
     Net vdW             11.01760
 Electrostatic           82.29383
 
     RMS gradient =  3.90E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         18   80     0      1.782    1.702    0.080     1.649     4.150
 S1 #1      O1 #11        18   32     0      1.462    1.450    0.012     0.110    10.748
 S1 #1      O2 #12        18   32     0      1.462    1.450    0.012     0.110    10.748
 S1 #1      O3 #13        18   32     0      1.465    1.450    0.015     0.167    10.748
 C1 #2      N1 #9         80   81     0      1.343    1.335    0.008     0.036     8.237
 C1 #2      N2 #10        80   81     0      1.344    1.335    0.009     0.042     8.237
 C2 #3      C3 #4         78   78     0      1.407    1.374    0.033     0.419     5.573
 C2 #3      C7 #8         78   37     0      1.389    1.375    0.014     0.092     6.719
 C2 #3      N1 #9         78   81     0      1.370    1.381   -0.011     0.043     5.046
 C3 #4      C4 #5         78   37     0      1.389    1.375    0.014     0.089     6.719
 C3 #4      N2 #10        78   81     0      1.367    1.381   -0.014     0.070     5.046
 C4 #5      C5 #6         37   37     0      1.404    1.374    0.030     0.332     5.573
 C4 #5      H1 #14        37    5     0      1.083    1.084   -0.001     0.001     5.306
 C5 #6      C6 #7         37   37     0      1.412    1.374    0.038     0.543     5.573
 C5 #6      H2 #15        37    5     0      1.091    1.084    0.007     0.016     5.306
 C6 #7      C7 #8         37   37     0      1.404    1.374    0.030     0.334     5.573
 C6 #7      H3 #16        37    5     0      1.091    1.084    0.007     0.016     5.306
 C7 #8      H4 #17        37    5     0      1.083    1.084   -0.001     0.001     5.306
 N1 #9      H5 #18        81   36     0      1.016    1.016    0.000     0.000     6.980
 N2 #10     H6 #19        81   36     0      1.019    1.016    0.003     0.005     6.980

      TOTAL BOND STRAIN ENERGY =     4.0759


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      O1    80   18   32    0     103.828    110.401     -6.573      1.387      1.400
 C1   S1 #1      O2    80   18   32    0     103.828    110.401     -6.573      1.387      1.400
 C1   S1 #1      O3    80   18   32    0     102.849    110.401     -7.552      1.843      1.400
 O1   S1 #1      O2    32   18   32    0     114.249    120.924     -6.675      1.604      1.569
 O1   S1 #1      O3    32   18   32    0     114.961    120.924     -5.963      1.274      1.569
 O2   S1 #1      O3    32   18   32    0     114.961    120.924     -5.963      1.274      1.569
 S1   C1 #2      N1    18   80   81    0     126.812    120.869      5.943      0.766      1.032
 S1   C1 #2      N2    18   80   81    0     125.062    120.869      4.193      0.386      1.032
 N1   C1 #2      N2    81   80   81    0     108.126    108.609     -0.483      0.006      1.205
 C3   C2 #3      C7    78   78   37    0     122.389    128.249     -5.860      0.629      0.803
 C3   C2 #3      N1    78   78   81    0     106.350    105.130      1.220      0.042      1.302
 C7   C2 #3      N1    37   78   81    0     131.260    128.714      2.546      0.121      0.864
 C2   C3 #4      C4    78   78   37    0     122.440    128.249     -5.809      0.618      0.803
 C2   C3 #4      N2    78   78   81    0     106.220    105.130      1.090      0.034      1.302
 C4   C3 #4      N2    37   78   81    0     131.340    128.714      2.626      0.128      0.864
 C3   C4 #5      C5    78   37   37    0     115.665    116.439     -0.774      0.013      0.974
 C3   C4 #5      H1    78   37    5    0     121.658    119.432      2.226      0.060      0.563
 C5   C4 #5      H1    37   37    5    0     122.677    120.571      2.106      0.054      0.563
 C4   C5 #6      C6    37   37   37    0     121.911    119.977      1.934      0.054      0.669
 C4   C5 #6      H2    37   37    5    0     119.108    120.571     -1.463      0.027      0.563
 C6   C5 #6      H2    37   37    5    0     118.980    120.571     -1.591      0.032      0.563
 C5   C6 #7      C7    37   37   37    0     121.921    119.977      1.944      0.055      0.669
 C5   C6 #7      H3    37   37    5    0     118.969    120.571     -1.602      0.032      0.563
 C7   C6 #7      H3    37   37    5    0     119.110    120.571     -1.461      0.027      0.563
 C2   C7 #8      C6    78   37   37    0     115.674    116.439     -0.765      0.013      0.974
 C2   C7 #8      H4    78   37    5    0     121.682    119.432      2.250      0.062      0.563
 C6   C7 #8      H4    37   37    5    0     122.644    120.571      2.073      0.052      0.563
 C1   N1 #9      C2    80   81   78    0     109.545    110.556     -1.011      0.022      0.957
 C1   N1 #9      H5    80   81   36    0     120.367    124.787     -4.420      0.254      0.575
 C2   N1 #9      H5    78   81   36    0     130.089    124.658      5.431      0.360      0.578
 C1   N2 #10     C3    80   81   78    0     109.759    110.556     -0.797      0.013      0.957
 C1   N2 #10     H6    80   81   36    0     119.093    124.787     -5.694      0.425      0.575
 C3   N2 #10     H6    78   81   36    0     131.148    124.658      6.490      0.509      0.578

     TOTAL ANGLE STRAIN ENERGY =    13.5598


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      O1    80   18   32    0     103.828     -6.573      0.080     -0.398      0.300
 O1   S1 #1      C1    32   18   80    0     103.828     -6.573      0.012     -0.060      0.300
 C1   S1 #1      O2    80   18   32    0     103.828     -6.573      0.080     -0.398      0.300
 O2   S1 #1      C1    32   18   80    0     103.828     -6.573      0.012     -0.060      0.300
 C1   S1 #1      O3    80   18   32    0     102.849     -7.552      0.080     -0.458      0.300
 O3   S1 #1      C1    32   18   80    0     102.849     -7.552      0.015     -0.085      0.300
 O1   S1 #1      O2    32   18   32    0     114.249     -6.675      0.012     -0.082      0.404
 O2   S1 #1      O1    32   18   32    0     114.249     -6.675      0.012     -0.082      0.404
 O1   S1 #1      O3    32   18   32    0     114.961     -5.963      0.012     -0.073      0.404
 O3   S1 #1      O1    32   18   32    0     114.961     -5.963      0.015     -0.090      0.404
 O2   S1 #1      O3    32   18   32    0     114.961     -5.963      0.012     -0.073      0.404
 O3   S1 #1      O2    32   18   32    0     114.961     -5.963      0.015     -0.090      0.404
 S1   C1 #2      N1    18   80   81    0     126.812      5.943      0.080      0.600      0.500
 N1   C1 #2      S1    81   80   18    0     126.812      5.943      0.008      0.035      0.300
 S1   C1 #2      N2    18   80   81    0     125.062      4.193      0.080      0.423      0.500
 N2   C1 #2      S1    81   80   18    0     125.062      4.193      0.009      0.027      0.300
 N1   C1 #2      N2    81   80   81    0     108.126     -0.483      0.008     -0.007      0.732
 N2   C1 #2      N1    81   80   81    0     108.126     -0.483      0.009     -0.008      0.732
 C3   C2 #3      C7    78   78   37    0     122.389     -5.860      0.033     -0.148      0.300
 C7   C2 #3      C3    37   78   78    0     122.389     -5.860      0.014     -0.062      0.300
 C3   C2 #3      N1    78   78   81    0     106.350      1.220      0.033     -0.041     -0.398
 N1   C2 #3      C3    81   78   78    0     106.350      1.220     -0.011     -0.010      0.314
 C7   C2 #3      N1    37   78   81    0     131.260      2.546      0.014      0.027      0.300
 N1   C2 #3      C7    81   78   37    0     131.260      2.546     -0.011     -0.021      0.300
 C2   C3 #4      C4    78   78   37    0     122.440     -5.809      0.033     -0.146      0.300
 C4   C3 #4      C2    37   78   78    0     122.440     -5.809      0.014     -0.060      0.300
 C2   C3 #4      N2    78   78   81    0     106.220      1.090      0.033     -0.036     -0.398
 N2   C3 #4      C2    81   78   78    0     106.220      1.090     -0.014     -0.012      0.314
 C4   C3 #4      N2    37   78   81    0     131.340      2.626      0.014      0.027      0.300
 N2   C3 #4      C4    81   78   37    0     131.340      2.626     -0.014     -0.027      0.300
 C3   C4 #5      C5    78   37   37    0     115.665     -0.774      0.014     -0.008      0.300
 C5   C4 #5      C3    37   37   78    0     115.665     -0.774      0.030     -0.017      0.300
 C3   C4 #5      H1    78   37    5    0     121.658      2.226      0.014      0.023      0.300
 H1   C4 #5      C3     5   37   78    0     121.658      2.226     -0.001     -0.001      0.100
 C5   C4 #5      H1    37   37    5    0     122.677      2.106      0.030      0.039      0.250
 H1   C4 #5      C5     5   37   37    0     122.677      2.106     -0.001     -0.002      0.279
 C4   C5 #6      C6    37   37   37    0     121.911      1.934      0.030     -0.059     -0.411
 C6   C5 #6      C4    37   37   37    0     121.911      1.934      0.038     -0.076     -0.411
 C4   C5 #6      H2    37   37    5    0     119.108     -1.463      0.030     -0.027      0.250
 H2   C5 #6      C4     5   37   37    0     119.108     -1.463      0.007     -0.007      0.279
 C6   C5 #6      H2    37   37    5    0     118.980     -1.591      0.038     -0.038      0.250
 H2   C5 #6      C6     5   37   37    0     118.980     -1.591      0.007     -0.007      0.279
 C5   C6 #7      C7    37   37   37    0     121.921      1.944      0.038     -0.077     -0.411
 C7   C6 #7      C5    37   37   37    0     121.921      1.944      0.030     -0.060     -0.411
 C5   C6 #7      H3    37   37    5    0     118.969     -1.602      0.038     -0.038      0.250
 H3   C6 #7      C5     5   37   37    0     118.969     -1.602      0.007     -0.007      0.279
 C7   C6 #7      H3    37   37    5    0     119.110     -1.461      0.030     -0.027      0.250
 H3   C6 #7      C7     5   37   37    0     119.110     -1.461      0.007     -0.007      0.279
 C2   C7 #8      C6    78   37   37    0     115.674     -0.765      0.014     -0.008      0.300
 C6   C7 #8      C2    37   37   78    0     115.674     -0.765      0.030     -0.017      0.300
 C2   C7 #8      H4    78   37    5    0     121.682      2.250      0.014      0.024      0.300
 H4   C7 #8      C2     5   37   78    0     121.682      2.250     -0.001     -0.001      0.100
 C6   C7 #8      H4    37   37    5    0     122.644      2.073      0.030      0.039      0.250
 H4   C7 #8      C6     5   37   37    0     122.644      2.073     -0.001     -0.002      0.279
 C1   N1 #9      C2    80   81   78    0     109.545     -1.011      0.008     -0.008      0.419
 C2   N1 #9      C1    78   81   80    0     109.545     -1.011     -0.011      0.010      0.366
 C1   N1 #9      H5    80   81   36    0     120.367     -4.420      0.008     -0.037      0.422
 H5   N1 #9      C1    36   81   80    0     120.367     -4.420      0.000      0.000      0.018
 C2   N1 #9      H5    78   81   36    0     130.089      5.431     -0.011     -0.054      0.368
 H5   N1 #9      C2    36   81   78    0     130.089      5.431      0.000      0.000      0.021
 C1   N2 #10     C3    80   81   78    0     109.759     -0.797      0.009     -0.007      0.419
 C3   N2 #10     C1    78   81   80    0     109.759     -0.797     -0.014      0.010      0.366
 C1   N2 #10     H6    80   81   36    0     119.093     -5.694      0.009     -0.051      0.422
 H6   N2 #10     C1    36   81   80    0     119.093     -5.694      0.003     -0.001      0.018
 C3   N2 #10     H6    78   81   36    0     131.148      6.490     -0.014     -0.082      0.368
 H6   N2 #10     C3    36   81   78    0     131.148      6.490      0.003      0.001      0.021

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.9676


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   N2 #10        18 80 81 81         0.000       0.000      0.080
 S1   C1   N2   N1 #9         18 80 81 81         0.000       0.000      0.080
 N1   C1   N2   S1 #1         81 80 81 18         0.000       0.000      0.080
 C3   C2   C7   N1 #9         78 78 37 81         0.000       0.000      0.045
 C3   C2   N1   C7 #8         78 78 81 37         0.000       0.000      0.045
 C7   C2   N1   C3 #4         37 78 81 78         0.000       0.000      0.045
 C2   C3   C4   N2 #10        78 78 37 81         0.000       0.000      0.045
 C2   C3   N2   C4 #5         78 78 81 37         0.000       0.000      0.045
 C4   C3   N2   C2 #3         37 78 81 78         0.000       0.000      0.045
 C3   C4   C5   H1 #14        78 37 37  5         0.000       0.000      0.035
 C3   C4   H1   C5 #6         78 37  5 37         0.000       0.000      0.035
 C5   C4   H1   C3 #4         37 37  5 78         0.000       0.000      0.035
 C4   C5   C6   H2 #15        37 37 37  5         0.000       0.000      0.015
 C4   C5   H2   C6 #7         37 37  5 37         0.000       0.000      0.015
 C6   C5   H2   C4 #5         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H3 #16        37 37 37  5         0.000       0.000      0.015
 C5   C6   H3   C7 #8         37 37  5 37         0.000       0.000      0.015
 C7   C6   H3   C5 #6         37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   H4 #17        78 37 37  5         0.000       0.000      0.035
 C2   C7   H4   C6 #7         78 37  5 37         0.000       0.000      0.035
 C6   C7   H4   C2 #3         37 37  5 78         0.000       0.000      0.035
 C1   N1   C2   H5 #18        80 81 78 36         0.000       0.000      0.016
 C1   N1   H5   C2 #3         80 81 36 78         0.000       0.000      0.016
 C2   N1   H5   C1 #2         78 81 36 80         0.000       0.000      0.016
 C1   N2   C3   H6 #19        80 81 78 36         0.000       0.000      0.016
 C1   N2   H6   C3 #4         80 81 36 78         0.000       0.000      0.016
 C3   N2   H6   C1 #2         78 81 36 80         0.000       0.000      0.016

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #9      C2       18  80  81  78     0    -180.000     0.000   0.000   4.000   0.000
 S1   C1 #2      N1 #9      H5       18  80  81  36     0      -0.001     0.000   0.000   4.000   0.000
 S1   C1 #2      N2 #10     C3       18  80  81  78     0    -180.000     0.000   0.000   4.000   0.000
 S1   C1 #2      N2 #10     H6       18  80  81  36     0       0.000     0.000   0.000   4.000   0.000
 C1   N1 #9      C2 #3      C3       80  81  78  78     0      -0.001     0.000   0.000   4.000   0.000
 C1   N1 #9      C2 #3      C7       80  81  78  37     0    -180.000     0.000   0.000   4.000   0.000
 C1   N2 #10     C3 #4      C2       80  81  78  78     0       0.000     0.000   0.000   4.000   0.000
 C1   N2 #10     C3 #4      C4       80  81  78  37     0    -180.000     0.000   0.000   4.000   0.000
 C2   C3 #4      C4 #5      C5       78  78  37  37     0       0.000     0.000   0.000   6.000   0.000
 C2   C3 #4      C4 #5      H1       78  78  37   5     0    -179.999     0.000   0.000   6.000   0.000
 C2   C3 #4      N2 #10     H6       78  78  81  36     0     180.000     0.000   0.000   4.000   0.000
 C2   C7 #8      C6 #7      C5       78  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C7 #8      C6 #7      H3       78  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   N1 #9      C1 #2      N2       78  81  80  81     0       0.000     0.000   0.000   4.000   0.000
 C3   C2 #3      C7 #8      C6       78  78  37  37     0       0.001     0.000   0.000   6.000   0.000
 C3   C2 #3      C7 #8      H4       78  78  37   5     0    -180.000     0.000   0.000   6.000   0.000
 C3   C2 #3      N1 #9      H5       78  78  81  36     0    -180.000     0.000   0.000   4.000   0.000
 C3   C4 #5      C5 #6      C6       78  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      H2       78  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   N2 #10     C1 #2      N1       78  81  80  81     0       0.000     0.000   0.000   4.000   0.000
 C4   C3 #4      C2 #3      C7       37  78  78  37     0      -0.001     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      N1       37  78  78  81     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #4      N2 #10     H6       37  78  81  36     0       0.000     0.000   0.000   4.000   0.000
 C4   C5 #6      C6 #7      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #5      C3 #4      N2       37  37  78  81     0     180.000     0.000   0.000   6.000   0.000
 C5   C6 #7      C7 #8      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H1       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C6   C7 #8      C2 #3      N1       37  37  78  81     0     180.000     0.000   0.000   6.000   0.000
 C7   C2 #3      C3 #4      N2       37  78  78  81     0     180.000     0.000   0.000   7.000   0.000
 C7   C2 #3      N1 #9      H5       37  78  81  36     0       0.001     0.000   0.000   4.000   0.000
 C7   C6 #7      C5 #6      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #2      S1 #1      O1       81  80  18  32     0      59.874     0.000   0.000   0.000   0.000
 N1   C1 #2      S1 #1      O2       81  80  18  32     0     -59.874     0.000   0.000   0.000   0.000
 N1   C1 #2      S1 #1      O3       81  80  18  32     0    -180.000     0.000   0.000   0.000   0.000
 N1   C1 #2      N2 #10     H6       81  80  81  36     0    -180.000     0.000   0.000   4.000   0.000
 N1   C2 #3      C3 #4      N2       81  78  78  81     0       0.001     0.000   0.000   7.000   0.000
 N1   C2 #3      C7 #8      H4       81  78  37   5     0      -0.001     0.000   0.000   6.000   0.000
 N2   C1 #2      S1 #1      O1       81  80  18  32     0    -120.126     0.000   0.000   0.000   0.000
 N2   C1 #2      S1 #1      O2       81  80  18  32     0     120.126     0.000   0.000   0.000   0.000
 N2   C1 #2      S1 #1      O3       81  80  18  32     0       0.000     0.000   0.000   0.000   0.000
 N2   C1 #2      N1 #9      H5       81  80  81  36     0     180.000     0.000   0.000   4.000   0.000
 N2   C3 #4      C4 #5      H1       81  78  37   5     0       0.000     0.000   0.000   6.000   0.000
 H1   C4 #5      C5 #6      H2        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C5 #6      C6 #7      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C6 #7      C7 #8      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    93.311    11.018    24.703   -13.685    82.294     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #3      S1 #1       3.952   -0.126    0.213   -0.339   28.380  4.100  0.133 
 C3 #4      S1 #1       3.943   -0.125    0.219   -0.344   28.448  4.100  0.133 
 C4 #5      C1 #2       3.581    0.012    0.308   -0.297   -5.787  4.055  0.066 
 C5 #6      C1 #2       4.522   -0.049    0.016   -0.065   -8.433  4.055  0.066 
 C5 #6      C2 #3       2.753    4.577    6.615   -2.038   -4.119  4.193  0.068 
 C6 #7      C1 #2       4.521   -0.049    0.016   -0.065   -8.434  4.055  0.066 
 C6 #7      C3 #4       2.752    4.586    6.627   -2.041   -4.120  4.193  0.068 
 C7 #8      C1 #2       3.580    0.012    0.309   -0.297   -5.788  4.055  0.066 
 C7 #8      C4 #5       2.896    2.762    4.239   -1.476    1.004  4.193  0.068 
 N1 #9      C4 #5       3.553   -0.007    0.259   -0.267    5.274  3.975  0.064 
 N1 #9      C5 #6       4.094   -0.062    0.044   -0.106    8.414  3.975  0.064 
 N1 #9      C6 #7       3.699   -0.047    0.159   -0.205    6.975  3.975  0.064 
 N2 #10     C5 #6       3.696   -0.046    0.161   -0.207    6.981  3.975  0.064 
 N2 #10     C6 #7       4.090   -0.062    0.045   -0.107    8.422  3.975  0.064 
 N2 #10     C7 #8       3.549   -0.006    0.263   -0.269    5.280  3.975  0.064 
 O1 #11     C2 #3       4.419   -0.047    0.015   -0.062  -18.750  3.955  0.064 
 O1 #11     N1 #9       3.203    0.026    0.372   -0.346   43.761  3.650  0.074 
 O1 #11     N2 #10      3.636   -0.074    0.078   -0.152   38.622  3.650  0.074 
 O2 #12     C2 #3       4.419   -0.047    0.015   -0.062  -18.750  3.955  0.064 
 O2 #12     N1 #9       3.203    0.026    0.372   -0.346   43.761  3.650  0.074 
 O2 #12     N2 #10      3.636   -0.074    0.078   -0.152   38.622  3.650  0.074 
 O3 #13     C3 #4       4.255   -0.055    0.025   -0.080  -19.465  3.955  0.064 
 O3 #13     N1 #9       3.841   -0.068    0.038   -0.106   36.593  3.650  0.074 
 O3 #13     N2 #10      2.899    0.498    1.159   -0.661   48.285  3.650  0.074 
 H1 #14     C2 #3       3.436   -0.009    0.085   -0.094    3.312  3.793  0.025 
 H1 #14     C6 #7       3.454   -0.011    0.079   -0.090   -1.599  3.793  0.025 
 H1 #14     C7 #8       3.979   -0.023    0.013   -0.036   -1.348  3.793  0.025 
 H1 #14     N2 #10      2.862    0.072    0.277   -0.204   -8.980  3.409  0.033 
 H2 #15     C2 #3       3.843   -0.024    0.021   -0.045    3.954  3.793  0.025 
 H2 #15     C3 #4       3.360    0.002    0.111   -0.108    3.385  3.793  0.025 
 H2 #15     C7 #8       3.435   -0.009    0.085   -0.094   -1.168  3.793  0.025 
 H2 #15     H1 #14      2.519    0.036    0.162   -0.126    2.181  2.970  0.022 
 H3 #16     C2 #3       3.360    0.002    0.110   -0.108    3.385  3.793  0.025 
 H3 #16     C3 #4       3.842   -0.024    0.021   -0.045    3.954  3.793  0.025 
 H3 #16     C4 #5       3.435   -0.009    0.085   -0.094   -1.168  3.793  0.025 
 H3 #16     H2 #15      2.469    0.060    0.204   -0.143    2.225  2.970  0.022 
 H4 #17     C3 #4       3.436   -0.009    0.085   -0.094    3.312  3.793  0.025 
 H4 #17     C4 #5       3.979   -0.023    0.013   -0.036   -1.348  3.793  0.025 
 H4 #17     C5 #6       3.454   -0.011    0.079   -0.090   -1.599  3.793  0.025 
 H4 #17     N1 #9       2.863    0.071    0.275   -0.204   -8.976  3.409  0.033 
 H4 #17     H3 #16      2.519    0.036    0.162   -0.126    2.182  2.970  0.022 
 H5 #18     S1 #1       2.976   -0.017    0.241   -0.258   54.669  3.305  0.065 
 H5 #18     C3 #4       3.223   -0.027    0.062   -0.089   10.581  3.403  0.031 
 H5 #18     C7 #8       2.953    0.023    0.180   -0.158   -4.068  3.403  0.031 
 H5 #18     N2 #10      3.132   -0.036    0.038   -0.074  -24.653  3.146  0.036 
 H5 #18     H4 #17      2.928   -0.020    0.011   -0.031    7.526  2.792  0.021 
 H6 #19     S1 #1       2.919    0.011    0.304   -0.292   55.719  3.305  0.065 
 H6 #19     C2 #3       3.225   -0.027    0.062   -0.089   10.575  3.403  0.031 
 H6 #19     C4 #5       2.968    0.017    0.170   -0.153   -4.048  3.403  0.031 
 H6 #19     N1 #9       3.129   -0.036    0.039   -0.075  -24.681  3.146  0.036 
 H6 #19     O3 #13      2.506   -0.019    0.018   -0.036  -47.748  2.494  0.019 
 H6 #19     H1 #14      2.946   -0.019    0.011   -0.030    7.481  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GESCIQ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    N1 #3        81    C2 #4        64
 C3 #5         1    C4 #6        63    C5 #7         1    C6 #8         1
 O1 #9         6    C7 #10        1    N2 #11       38    C8 #12       37
 C9 #13        1    N3 #14       38    C10 #15      37    N4 #16       40
 C11 #17      37    C12 #18      37    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27       21    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31      28    H14 #32      28
 H15 #33       5    H16 #34       5    H17 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    N1 #3       N5B+   C2 #4       C5B 
 C3 #5       CR     C4 #6       C5A    C5 #7       CR     C6 #8       CR  
 O1 #9       OR     C7 #10      CR     N2 #11      NPYD   C8 #12      CB  
 C9 #13      CR     N3 #14      NPYD   C10 #15     CB     N4 #16      NC=N
 C11 #17     CB     C12 #18     CB     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HOR    H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HNCN   H14 #32     HNCN
 H15 #33     HC     H16 #34     HC     H17 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2      0.224    N1 #3     -0.181    C2 #4      0.152
 C3 #5      0.181    C4 #6     -0.140    C5 #7      0.180    C6 #8      0.280
 O1 #9     -0.680    C7 #10     0.657    N2 #11    -0.620    C8 #12     0.477
 C9 #13     0.143    N3 #14    -0.620    C10 #15    0.410    N4 #16    -0.900
 C11 #17   -0.143    C12 #18    0.160    H1 #19     0.150    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.400    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.400    H14 #32    0.400
 H15 #33    0.150    H16 #34    0.000    H17 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      1.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 O1 #9      0.000    C7 #10     0.000    N2 #11     0.000    C8 #12     0.000
 C9 #13     0.000    N3 #14     0.000    C10 #15    0.000    N4 #16     0.000
 C11 #17    0.000    C12 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -29.47462
 
 Bond Stretching          1.37562
 Angle Bending            7.33074
 Out-of-Plane Bending     0.90821
 Stretch-Bend             0.73205
 Bond Torsion
     Rotatable Bonds      5.65682
     Ring Bonds           0.20624
     Total Torsion        5.86306
 Nonbonded
     vdW Repulsion       61.02391
     vdW Attraction     -36.05025
     Net vdW             24.97366
 Electrostatic          -70.65796
 
     RMS gradient =  2.99E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.707    1.717   -0.010     0.028     3.589
 S1 #1      C4 #6         44   63     0      1.717    1.717    0.000     0.000     3.589
 C1 #2      N1 #3         63   81     0      1.323    1.316    0.007     0.030     7.778
 C1 #2      H1 #19        63    5     0      1.083    1.080    0.003     0.005     5.531
 N1 #3      C2 #4         81   64     0      1.396    1.381    0.015     0.086     5.824
 N1 #3      C7 #10        81    1     0      1.473    1.441    0.032     0.318     4.512
 C2 #4      C3 #5         64    1     0      1.486    1.469    0.017     0.088     4.518
 C2 #4      C4 #6         64   63     0      1.385    1.377    0.008     0.031     7.118
 C3 #5      H2 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      H3 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #5      H4 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #6      C5 #7         63    1     0      1.505    1.471    0.034     0.354     4.481
 C5 #7      C6 #8          1    1     0      1.529    1.508    0.021     0.132     4.258
 C5 #7      H5 #23         1    5     0      1.097    1.093    0.004     0.004     4.766
 C5 #7      H6 #24         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #8      O1 #9          1    6     0      1.426    1.418    0.008     0.021     5.047
 C6 #8      H7 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #8      H8 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 O1 #9      H9 #27         6   21     0      0.976    0.972    0.004     0.009     7.794
 C7 #10     C11 #17        1   37     0      1.494    1.486    0.008     0.020     4.957
 C7 #10     H16 #34        1    5     0      1.098    1.093    0.005     0.009     4.766
 C7 #10     H17 #35        1    5     0      1.095    1.093    0.002     0.001     4.766
 N2 #11     C8 #12        38   37     0      1.342    1.333    0.009     0.035     5.737
 N2 #11     C12 #18       38   37     0      1.341    1.333    0.008     0.029     5.737
 C8 #12     C9 #13        37    1     0      1.497    1.486    0.011     0.039     4.957
 C8 #12     N3 #14        37   38     0      1.344    1.333    0.011     0.051     5.737
 C9 #13     H10 #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #13     H11 #29        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #13     H12 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 N3 #14     C10 #15       38   37     0      1.336    1.333    0.003     0.003     5.737
 C10 #15    N4 #16        37   40     0      1.394    1.398   -0.004     0.007     6.168
 C10 #15    C11 #17       37   37     0      1.381    1.374    0.007     0.018     5.573
 N4 #16     H13 #31       40   28     0      1.025    1.018    0.007     0.025     6.576
 N4 #16     H14 #32       40   28     0      1.017    1.018   -0.001     0.000     6.576
 C11 #17    C12 #18       37   37     0      1.381    1.374    0.007     0.018     5.573
 C12 #18    H15 #33       37    5     0      1.087    1.084    0.003     0.003     5.306

      TOTAL BOND STRAIN ENERGY =     1.3756


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      91.857     88.495      3.362      0.475      1.962
 S1   C1 #2      N1    44   63   81    0     111.579    108.400      3.179      0.277      1.278
 S1   C1 #2      H1    44   63    5    0     123.061    126.141     -3.080      0.083      0.393
 N1   C1 #2      H1    81   63    5    0     125.358    124.000      1.358      0.024      0.588
 C1   N1 #3      C2    63   81   64    0     114.574    114.945     -0.371      0.003      1.115
 C1   N1 #3      C7    63   81    1    0     120.401    120.129      0.272      0.002      0.996
 C2   N1 #3      C7    64   81    1    0     124.966    119.970      4.996      0.516      0.978
 N1   C2 #4      C3    81   64    1    0     120.322    114.735      5.587      0.690      1.050
 N1   C2 #4      C4    81   64   63    0     111.700    110.895      0.805      0.016      1.164
 C3   C2 #4      C4     1   64   63    0     127.978    128.041     -0.063      0.000      0.776
 C2   C3 #5      H2    64    1    5    0     111.704    110.457      1.247      0.021      0.622
 C2   C3 #5      H3    64    1    5    0     111.308    110.457      0.851      0.010      0.622
 C2   C3 #5      H4    64    1    5    0     110.526    110.457      0.069      0.000      0.622
 H2   C3 #5      H3     5    1    5    0     106.865    108.836     -1.971      0.045      0.516
 H2   C3 #5      H4     5    1    5    0     106.713    108.836     -2.123      0.052      0.516
 H3   C3 #5      H4     5    1    5    0     109.552    108.836      0.716      0.006      0.516
 S1   C4 #6      C2    44   63   64    0     110.260    108.480      1.780      0.059      0.853
 S1   C4 #6      C5    44   63    1    0     120.304    122.101     -1.797      0.065      0.902
 C2   C4 #6      C5    64   63    1    0     129.429    131.378     -1.949      0.062      0.737
 C4   C5 #7      C6    63    1    1    0     111.841    110.058      1.783      0.069      1.006
 C4   C5 #7      H5    63    1    5    0     110.347    110.467     -0.120      0.000      0.621
 C4   C5 #7      H6    63    1    5    0     108.794    110.467     -1.673      0.039      0.621
 C6   C5 #7      H5     1    1    5    0     109.439    110.549     -1.110      0.017      0.636
 C6   C5 #7      H6     1    1    5    0     109.544    110.549     -1.005      0.014      0.636
 H5   C5 #7      H6     5    1    5    0     106.738    108.836     -2.098      0.051      0.516
 C5   C6 #8      O1     1    1    6    0     109.893    108.133      1.760      0.067      0.992
 C5   C6 #8      H7     1    1    5    0     109.783    110.549     -0.766      0.008      0.636
 C5   C6 #8      H8     1    1    5    0     111.558    110.549      1.009      0.014      0.636
 O1   C6 #8      H7     6    1    5    0     108.337    108.577     -0.240      0.001      0.781
 O1   C6 #8      H8     6    1    5    0     108.385    108.577     -0.192      0.001      0.781
 H7   C6 #8      H8     5    1    5    0     108.814    108.836     -0.022      0.000      0.516
 C6   O1 #9      H9     1    6   21    0     106.664    106.503      0.161      0.000      0.793
 N1   C7 #10     C11   81    1   37    0     111.216    107.040      4.176      0.437      1.176
 N1   C7 #10     H16   81    1    5    0     109.527    107.870      1.657      0.043      0.721
 N1   C7 #10     H17   81    1    5    0     108.334    107.870      0.464      0.003      0.721
 C11  C7 #10     H16   37    1    5    0     108.753    109.491     -0.738      0.008      0.627
 C11  C7 #10     H17   37    1    5    0     113.474    109.491      3.983      0.212      0.627
 H16  C7 #10     H17    5    1    5    0     105.331    108.836     -3.505      0.142      0.516
 C8   N2 #11     C12   37   38   37    0     116.648    115.406      1.242      0.036      1.085
 N2   C8 #12     C9    38   37    1    0     118.080    118.432     -0.352      0.003      0.992
 N2   C8 #12     N3    38   37   38    0     123.858    128.938     -5.080      0.425      0.725
 C9   C8 #12     N3     1   37   38    0     118.018    118.432     -0.414      0.004      0.992
 C8   C9 #13     H10   37    1    5    0     110.584    109.491      1.093      0.016      0.627
 C8   C9 #13     H11   37    1    5    0     110.571    109.491      1.080      0.016      0.627
 C8   C9 #13     H12   37    1    5    0     109.674    109.491      0.183      0.000      0.627
 H10  C9 #13     H11    5    1    5    0     108.264    108.836     -0.572      0.004      0.516
 H10  C9 #13     H12    5    1    5    0     108.851    108.836      0.015      0.000      0.516
 H11  C9 #13     H12    5    1    5    0     108.850    108.836      0.014      0.000      0.516
 C8   N3 #14     C10   37   38   37    0     117.598    115.406      2.192      0.113      1.085
 N3   C10 #15    N4    38   37   40    0     114.920    123.755     -8.835      1.860      1.024
 N3   C10 #15    C11   38   37   37    0     123.139    126.139     -3.000      0.120      0.596
 N4   C10 #15    C11   40   37   37    0     121.939    121.633      0.306      0.002      1.045
 C10  N4 #16     H13   37   40   28    0     105.428    110.288     -4.860      0.354      0.662
 C10  N4 #16     H14   37   40   28    0     111.907    110.288      1.619      0.038      0.662
 H13  N4 #16     H14   28   40   28    0     107.047    109.160     -2.113      0.056      0.560
 C7   C11 #17    C10    1   37   37    0     123.039    120.419      2.620      0.119      0.803
 C7   C11 #17    C12    1   37   37    0     122.142    120.419      1.723      0.052      0.803
 C10  C11 #17    C12   37   37   37    0     114.810    119.977     -5.167      0.406      0.669
 N2   C12 #18    C11   38   37   37    0     123.885    126.139     -2.254      0.067      0.596
 N2   C12 #18    H15   38   37    5    0     113.573    115.588     -2.015      0.063      0.693
 C11  C12 #18    H15   37   37    5    0     122.541    120.571      1.970      0.047      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.3307


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      91.857      3.362     -0.010     -0.052      0.591
 C4   S1 #1      C1    63   44   63    0      91.857      3.362      0.000     -0.002      0.591
 S1   C1 #2      N1    44   63   81    0     111.579      3.179     -0.010     -0.041      0.500
 N1   C1 #2      S1    81   63   44    0     111.579      3.179      0.007      0.018      0.300
 S1   C1 #2      H1    44   63    5    0     123.061     -3.080     -0.010      0.036      0.446
 H1   C1 #2      S1     5   63   44    0     123.061     -3.080      0.003      0.000     -0.015
 N1   C1 #2      H1    81   63    5    0     125.358      1.358      0.007      0.008      0.300
 H1   C1 #2      N1     5   63   81    0     125.358      1.358      0.003      0.001      0.100
 C1   N1 #3      C2    63   81   64    0     114.574     -0.371      0.007     -0.002      0.300
 C2   N1 #3      C1    64   81   63    0     114.574     -0.371      0.015     -0.004      0.300
 C1   N1 #3      C7    63   81    1    0     120.401      0.272      0.007      0.002      0.300
 C7   N1 #3      C1     1   81   63    0     120.401      0.272      0.032      0.007      0.300
 C2   N1 #3      C7    64   81    1    0     124.966      4.996      0.015      0.055      0.300
 C7   N1 #3      C2     1   81   64    0     124.966      4.996      0.032      0.122      0.300
 N1   C2 #4      C3    81   64    1    0     120.322      5.587      0.015      0.061      0.300
 C3   C2 #4      N1     1   64   81    0     120.322      5.587      0.017      0.071      0.300
 N1   C2 #4      C4    81   64   63    0     111.700      0.805      0.015      0.009      0.300
 C4   C2 #4      N1    63   64   81    0     111.700      0.805      0.008      0.005      0.300
 C3   C2 #4      C4     1   64   63    0     127.978     -0.063      0.017     -0.001      0.300
 C4   C2 #4      C3    63   64    1    0     127.978     -0.063      0.008      0.000      0.300
 C2   C3 #5      H2    64    1    5    0     111.704      1.247      0.017      0.016      0.300
 H2   C3 #5      C2     5    1   64    0     111.704      1.247      0.001      0.000      0.100
 C2   C3 #5      H3    64    1    5    0     111.308      0.851      0.017      0.011      0.300
 H3   C3 #5      C2     5    1   64    0     111.308      0.851      0.000      0.000      0.100
 C2   C3 #5      H4    64    1    5    0     110.526      0.069      0.017      0.001      0.300
 H4   C3 #5      C2     5    1   64    0     110.526      0.069      0.000      0.000      0.100
 H2   C3 #5      H3     5    1    5    0     106.865     -1.971      0.001      0.000      0.115
 H3   C3 #5      H2     5    1    5    0     106.865     -1.971      0.000      0.000      0.115
 H2   C3 #5      H4     5    1    5    0     106.713     -2.123      0.001      0.000      0.115
 H4   C3 #5      H2     5    1    5    0     106.713     -2.123      0.000      0.000      0.115
 H3   C3 #5      H4     5    1    5    0     109.552      0.716      0.000      0.000      0.115
 H4   C3 #5      H3     5    1    5    0     109.552      0.716      0.000      0.000      0.115
 S1   C4 #6      C2    44   63   64    0     110.260      1.780      0.000     -0.001      0.581
 C2   C4 #6      S1    64   63   44    0     110.260      1.780      0.008      0.015      0.426
 S1   C4 #6      C5    44   63    1    0     120.304     -1.797      0.000      0.001      0.500
 C5   C4 #6      S1     1   63   44    0     120.304     -1.797      0.034     -0.046      0.300
 C2   C4 #6      C5    64   63    1    0     129.429     -1.949      0.008     -0.012      0.300
 C5   C4 #6      C2     1   63   64    0     129.429     -1.949      0.034     -0.050      0.300
 C4   C5 #7      C6    63    1    1    0     111.841      1.783      0.034      0.046      0.300
 C6   C5 #7      C4     1    1   63    0     111.841      1.783      0.021      0.028      0.300
 C4   C5 #7      H5    63    1    5    0     110.347     -0.120      0.034     -0.003      0.300
 H5   C5 #7      C4     5    1   63    0     110.347     -0.120      0.004      0.000      0.100
 C4   C5 #7      H6    63    1    5    0     108.794     -1.673      0.034     -0.043      0.300
 H6   C5 #7      C4     5    1   63    0     108.794     -1.673      0.004     -0.002      0.100
 C6   C5 #7      H5     1    1    5    0     109.439     -1.110      0.021     -0.013      0.227
 H5   C5 #7      C6     5    1    1    0     109.439     -1.110      0.004     -0.001      0.070
 C6   C5 #7      H6     1    1    5    0     109.544     -1.005      0.021     -0.012      0.227
 H6   C5 #7      C6     5    1    1    0     109.544     -1.005      0.004     -0.001      0.070
 H5   C5 #7      H6     5    1    5    0     106.738     -2.098      0.004     -0.002      0.115
 H6   C5 #7      H5     5    1    5    0     106.738     -2.098      0.004     -0.002      0.115
 C5   C6 #8      O1     1    1    6    0     109.893      1.760      0.021      0.016      0.173
 O1   C6 #8      C5     6    1    1    0     109.893      1.760      0.008      0.014      0.417
 C5   C6 #8      H7     1    1    5    0     109.783     -0.766      0.021     -0.009      0.227
 H7   C6 #8      C5     5    1    1    0     109.783     -0.766      0.002      0.000      0.070
 C5   C6 #8      H8     1    1    5    0     111.558      1.009      0.021      0.012      0.227
 H8   C6 #8      C5     5    1    1    0     111.558      1.009      0.002      0.000      0.070
 O1   C6 #8      H7     6    1    5    0     108.337     -0.240      0.008     -0.002      0.436
 H7   C6 #8      O1     5    1    6    0     108.337     -0.240      0.002      0.000      0.013
 O1   C6 #8      H8     6    1    5    0     108.385     -0.192      0.008     -0.002      0.436
 H8   C6 #8      O1     5    1    6    0     108.385     -0.192      0.002      0.000      0.013
 H7   C6 #8      H8     5    1    5    0     108.814     -0.022      0.002      0.000      0.115
 H8   C6 #8      H7     5    1    5    0     108.814     -0.022      0.002      0.000      0.115
 C6   O1 #9      H9     1    6   21    0     106.664      0.161      0.008      0.001      0.256
 H9   O1 #9      C6    21    6    1    0     106.664      0.161      0.004      0.000      0.143
 N1   C7 #10     C11   81    1   37    0     111.216      4.176      0.032      0.102      0.300
 C11  C7 #10     N1    37    1   81    0     111.216      4.176      0.008      0.024      0.300
 N1   C7 #10     H16   81    1    5    0     109.527      1.657      0.032      0.040      0.300
 H16  C7 #10     N1     5    1   81    0     109.527      1.657      0.005      0.002      0.100
 N1   C7 #10     H17   81    1    5    0     108.334      0.464      0.032      0.011      0.300
 H17  C7 #10     N1     5    1   81    0     108.334      0.464      0.002      0.000      0.100
 C11  C7 #10     H16   37    1    5    0     108.753     -0.738      0.008     -0.004      0.287
 H16  C7 #10     C11    5    1   37    0     108.753     -0.738      0.005     -0.001      0.074
 C11  C7 #10     H17   37    1    5    0     113.474      3.983      0.008      0.022      0.287
 H17  C7 #10     C11    5    1   37    0     113.474      3.983      0.002      0.001      0.074
 H16  C7 #10     H17    5    1    5    0     105.331     -3.505      0.005     -0.005      0.115
 H17  C7 #10     H16    5    1    5    0     105.331     -3.505      0.002     -0.002      0.115
 C8   N2 #11     C12   37   38   37    0     116.648      1.242      0.009     -0.010     -0.342
 C12  N2 #11     C8    37   38   37    0     116.648      1.242      0.008     -0.009     -0.342
 N2   C8 #12     C9    38   37    1    0     118.080     -0.352      0.009     -0.002      0.300
 C9   C8 #12     N2     1   37   38    0     118.080     -0.352      0.011     -0.003      0.300
 N2   C8 #12     N3    38   37   38    0     123.858     -5.080      0.009      0.062     -0.516
 N3   C8 #12     N2    38   37   38    0     123.858     -5.080      0.011      0.074     -0.516
 C9   C8 #12     N3     1   37   38    0     118.018     -0.414      0.011     -0.003      0.300
 N3   C8 #12     C9    38   37    1    0     118.018     -0.414      0.011     -0.004      0.300
 C8   C9 #13     H10   37    1    5    0     110.584      1.093      0.011      0.008      0.287
 H10  C9 #13     C8     5    1   37    0     110.584      1.093      0.001      0.000      0.074
 C8   C9 #13     H11   37    1    5    0     110.571      1.080      0.011      0.008      0.287
 H11  C9 #13     C8     5    1   37    0     110.571      1.080      0.001      0.000      0.074
 C8   C9 #13     H12   37    1    5    0     109.674      0.183      0.011      0.001      0.287
 H12  C9 #13     C8     5    1   37    0     109.674      0.183      0.001      0.000      0.074
 H10  C9 #13     H11    5    1    5    0     108.264     -0.572      0.001      0.000      0.115
 H11  C9 #13     H10    5    1    5    0     108.264     -0.572      0.001      0.000      0.115
 H10  C9 #13     H12    5    1    5    0     108.851      0.015      0.001      0.000      0.115
 H12  C9 #13     H10    5    1    5    0     108.851      0.015      0.001      0.000      0.115
 H11  C9 #13     H12    5    1    5    0     108.850      0.014      0.001      0.000      0.115
 H12  C9 #13     H11    5    1    5    0     108.850      0.014      0.001      0.000      0.115
 C8   N3 #14     C10   37   38   37    0     117.598      2.192      0.011     -0.021     -0.342
 C10  N3 #14     C8    37   38   37    0     117.598      2.192      0.003     -0.005     -0.342
 N3   C10 #15    N4    38   37   40    0     114.920     -8.835      0.003     -0.019      0.300
 N4   C10 #15    N3    40   37   38    0     114.920     -8.835     -0.004      0.026      0.300
 N3   C10 #15    C11   38   37   37    0     123.139     -3.000      0.003      0.010     -0.466
 C11  C10 #15    N3    37   37   38    0     123.139     -3.000      0.007      0.022     -0.424
 N4   C10 #15    C11   40   37   37    0     121.939      0.306     -0.004     -0.003      0.901
 C11  C10 #15    N4    37   37   40    0     121.939      0.306      0.007      0.002      0.429
 C10  N4 #16     H13   37   40   28    0     105.428     -4.860     -0.004      0.020      0.423
 H13  N4 #16     C10   28   40   37    0     105.428     -4.860      0.007     -0.017      0.186
 C10  N4 #16     H14   37   40   28    0     111.907      1.619     -0.004     -0.007      0.423
 H14  N4 #16     C10   28   40   37    0     111.907      1.619     -0.001     -0.001      0.186
 H13  N4 #16     H14   28   40   28    0     107.047     -2.113      0.007     -0.004      0.094
 H14  N4 #16     H13   28   40   28    0     107.047     -2.113     -0.001      0.000      0.094
 C7   C11 #17    C10    1   37   37    0     123.039      2.620      0.008      0.024      0.485
 C10  C11 #17    C7    37   37    1    0     123.039      2.620      0.007      0.014      0.311
 C7   C11 #17    C12    1   37   37    0     122.142      1.723      0.008      0.016      0.485
 C12  C11 #17    C7    37   37    1    0     122.142      1.723      0.007      0.009      0.311
 C10  C11 #17    C12   37   37   37    0     114.810     -5.167      0.007      0.036     -0.411
 C12  C11 #17    C10   37   37   37    0     114.810     -5.167      0.007      0.036     -0.411
 N2   C12 #18    C11   38   37   37    0     123.885     -2.254      0.008      0.022     -0.466
 C11  C12 #18    N2    37   37   38    0     123.885     -2.254      0.007      0.016     -0.424
 N2   C12 #18    H15   38   37    5    0     113.573     -2.015      0.008     -0.017      0.389
 H15  C12 #18    N2     5   37   38    0     113.573     -2.015      0.003     -0.004      0.267
 C11  C12 #18    H15   37   37    5    0     122.541      1.970      0.007      0.008      0.250
 H15  C12 #18    C11    5   37   37    0     122.541      1.970      0.003      0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7320


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   H1 #19        44 63 81  5        -0.347       0.000      0.050
 S1   C1   H1   N1 #3         44 63  5 81         0.385       0.000      0.050
 N1   C1   H1   S1 #1         81 63  5 44        -0.395       0.000      0.050
 C1   N1   C2   C7 #10        63 81 64  1         2.288       0.003      0.025
 C1   N1   C7   C2 #4         63 81  1 64        -2.412       0.003      0.025
 C2   N1   C7   C1 #2         64 81  1 63         2.539       0.004      0.025
 N1   C2   C3   C4 #6         81 64  1 63        -0.133       0.000      0.040
 N1   C2   C4   C3 #5         81 64 63  1         0.123       0.000      0.040
 C3   C2   C4   N1 #3          1 64 63 81        -0.145       0.000      0.040
 S1   C4   C2   C5 #7         44 63 64  1        -0.750       0.001      0.050
 S1   C4   C5   C2 #4         44 63  1 64         0.815       0.001      0.050
 C2   C4   C5   S1 #1         64 63  1 44        -0.911       0.001      0.050
 N2   C8   C9   N3 #14        38 37  1 38        -2.059       0.003      0.035
 N2   C8   N3   C9 #13        38 37 38  1         2.187       0.004      0.035
 C9   C8   N3   N2 #11         1 37 38 38        -2.057       0.003      0.035
 N3   C10  N4   C11 #17       38 37 40 37         0.323       0.000      0.035
 N3   C10  C11  N4 #16        38 37 37 40        -0.350       0.000      0.035
 N4   C10  C11  N3 #14        40 37 37 38         0.345       0.000      0.035
 C10  N4   H13  H14 #32       37 40 28 28       -56.482       0.280      0.004
 C10  N4   H14  H13 #31       37 40 28 28        60.023       0.316      0.004
 H13  N4   H14  C10 #15       28 40 28 37       -57.204       0.287      0.004
 C7   C11  C10  C12 #18        1 37 37 37        -1.002       0.001      0.040
 C7   C11  C12  C10 #15        1 37 37 37         0.992       0.001      0.040
 C10  C11  C12  C7 #10        37 37 37  1        -0.926       0.001      0.040
 N2   C12  C11  H15 #33       38 37 37  5         0.333       0.000      0.046
 N2   C12  H15  C11 #17       38 37  5 37        -0.302       0.000      0.046
 C11  C12  H15  N2 #11        37 37  5 38         0.328       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.9082


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      C2       44  63  81  64     0      -1.838     0.006   0.000   6.000   0.000
 S1   C1 #2      N1 #3      C7       44  63  81   1     0    -179.185     0.001   0.000   6.000   0.000
 S1   C4 #6      C2 #4      N1       44  63  64  81     0      -0.014     0.000   0.000   7.000   0.000
 S1   C4 #6      C2 #4      C3       44  63  64   1     0     179.830     0.000   0.000   7.000   0.000
 S1   C4 #6      C5 #7      C6       44  63   1   1     0     -91.102     0.000   0.000   0.000   0.000
 S1   C4 #6      C5 #7      H5       44  63   1   5     0      30.975     0.000   0.000   0.000   0.000
 S1   C4 #6      C5 #7      H6       44  63   1   5     0     147.761     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #6      C2       63  44  63  64     0      -0.833     0.001   0.000   7.000   0.000
 C1   S1 #1      C4 #6      C5       63  44  63   1     0     178.298     0.006   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C3       63  81  64   1     0    -178.650     0.003   0.000   6.000   0.000
 C1   N1 #3      C2 #4      C4       63  81  64  63     0       1.207     0.003   0.000   6.000   0.000
 C1   N1 #3      C7 #10     C11      63  81   1  37     0    -104.624     0.000   0.000   0.000   0.000
 C1   N1 #3      C7 #10     H16      63  81   1   5     0      15.613     0.000   0.000   0.000   0.000
 C1   N1 #3      C7 #10     H17      63  81   1   5     0     130.011     0.000   0.000   0.000   0.000
 N1   C1 #2      S1 #1      C4       81  63  44  63     0       1.526     0.005   0.000   7.000   0.000
 N1   C2 #4      C3 #5      H2       81  64   1   5     0     171.839     0.000   0.000   0.000   0.000
 N1   C2 #4      C3 #5      H3       81  64   1   5     0      52.473     0.000   0.000   0.000   0.000
 N1   C2 #4      C3 #5      H4       81  64   1   5     0     -69.507     0.000   0.000   0.000   0.000
 N1   C2 #4      C4 #6      C5       81  64  63   1     0    -179.042     0.002   0.000   7.000   0.000
 N1   C7 #10     C11 #17    C10      81   1  37  37     0    -118.868     0.200   0.000   0.000   0.200
 N1   C7 #10     C11 #17    C12      81   1  37  37     0      59.948     0.000   0.000   0.000   0.200
 C2   N1 #3      C1 #2      H1       64  81  63   5     0     178.588     0.004   0.000   6.000   0.000
 C2   N1 #3      C7 #10     C11      64  81   1  37     0      78.320     0.000   0.000   0.000   0.000
 C2   N1 #3      C7 #10     H16      64  81   1   5     0    -161.443     0.000   0.000   0.000   0.000
 C2   N1 #3      C7 #10     H17      64  81   1   5     0     -47.045     0.000   0.000   0.000   0.000
 C2   C4 #6      C5 #7      C6       64  63   1   1     0      87.843     0.000   0.000   0.000   0.000
 C2   C4 #6      C5 #7      H5       64  63   1   5     0    -150.081     0.000   0.000   0.000   0.000
 C2   C4 #6      C5 #7      H6       64  63   1   5     0     -33.295     0.000   0.000   0.000   0.000
 C3   C2 #4      N1 #3      C7        1  64  81   1     0      -1.442     0.004   0.000   6.000   0.000
 C3   C2 #4      C4 #6      C5        1  64  63   1     0       0.801     0.001   0.000   7.000   0.000
 C4   S1 #1      C1 #2      H1       63  44  63   5     0    -178.888     0.003   0.000   7.000   0.000
 C4   C2 #4      N1 #3      C7       63  64  81   1     0     178.415     0.005   0.000   6.000   0.000
 C4   C2 #4      C3 #5      H2       63  64   1   5     0      -7.992     0.000   0.000   0.000   0.000
 C4   C2 #4      C3 #5      H3       63  64   1   5     0    -127.359     0.000   0.000   0.000   0.000
 C4   C2 #4      C3 #5      H4       63  64   1   5     0     110.662     0.000   0.000   0.000   0.000
 C4   C5 #7      C6 #8      O1       63   1   1   6     0     -61.978     0.001   0.000   0.000   0.300
 C4   C5 #7      C6 #8      H7       63   1   1   5     0     178.964     0.000   0.000   0.000   0.300
 C4   C5 #7      C6 #8      H8       63   1   1   5     0      58.261     0.001   0.000   0.000   0.300
 C5   C6 #8      O1 #9      H9        1   1   6  21     0    -170.221     0.023   0.000   0.270   0.237
 O1   C6 #8      C5 #7      H5        6   1   1   5     0     175.427     0.010  -0.654   1.072   0.279
 O1   C6 #8      C5 #7      H6        6   1   1   5     0      58.725     0.287  -0.654   1.072   0.279
 C7   N1 #3      C1 #2      H1        1  81  63   5     0       1.240     0.003   0.000   6.000   0.000
 C7   C11 #17    C10 #15    N3        1  37  37  38     0     176.066     0.033   0.000   7.000   0.000
 C7   C11 #17    C10 #15    N4        1  37  37  40     0      -3.521     0.026   0.000   7.000   0.000
 C7   C11 #17    C12 #18    N2        1  37  37  38     0    -177.002     0.019   0.000   7.000   0.000
 C7   C11 #17    C12 #18    H15       1  37  37   5     0       2.603     0.014   0.000   7.000   0.000
 N2   C8 #12     C9 #13     H10      38  37   1   5     0     -31.092     0.094   0.000   0.000   0.200
 N2   C8 #12     C9 #13     H11      38  37   1   5     0    -150.993     0.095   0.000   0.000   0.200
 N2   C8 #12     C9 #13     H12      38  37   1   5     0      88.963     0.095   0.000   0.000   0.200
 N2   C8 #12     N3 #14     C10      38  37  38  37     0       0.724     0.001   0.000   7.000   0.000
 N2   C12 #18    C11 #17    C10      38  37  37  37     0       1.905     0.008   0.000   7.000   0.000
 C8   N2 #11     C12 #18    C11      37  38  37  37     0       0.162     0.000   0.000   7.000   0.000
 C8   N2 #11     C12 #18    H15      37  38  37   5     0    -179.474     0.001   0.000   7.000   0.000
 C8   N3 #14     C10 #15    N4       37  38  37  40     0    -178.757     0.003   0.000   7.000   0.000
 C8   N3 #14     C10 #15    C11      37  38  37  37     0       1.629     0.006   0.000   7.000   0.000
 C9   C8 #12     N2 #11     C12       1  37  38  37     0    -179.103     0.002   0.000   7.000   0.000
 C9   C8 #12     N3 #14     C10       1  37  38  37     0     178.246     0.007   0.000   7.000   0.000
 N3   C8 #12     N2 #11     C12      38  37  38  37     0      -1.582     0.005   0.000   7.000   0.000
 N3   C8 #12     C9 #13     H10      38  37   1   5     0     151.240     0.094   0.000   0.000   0.200
 N3   C8 #12     C9 #13     H11      38  37   1   5     0      31.339     0.093   0.000   0.000   0.200
 N3   C8 #12     C9 #13     H12      38  37   1   5     0     -88.705     0.093   0.000   0.000   0.200
 N3   C10 #15    N4 #16     H13      38  37  40  28     0      -3.630     0.016   0.000   4.000   0.000
 N3   C10 #15    N4 #16     H14      38  37  40  28     0     112.395     3.419   0.000   4.000   0.000
 N3   C10 #15    C11 #17    C12      38  37  37  37     0      -2.829     0.017   0.000   7.000   0.000
 C10  C11 #17    C7 #10     H16      37  37   1   5     0     120.438     0.079   0.000  -0.420   0.391
 C10  C11 #17    C7 #10     H17      37  37   1   5     0       3.575     0.386   0.000  -0.420   0.391
 C10  C11 #17    C12 #18    H15      37  37  37   5     0    -178.490     0.005   0.000   7.000   0.000
 N4   C10 #15    C11 #17    C12      40  37  37  37     0     177.583     0.012   0.000   7.000   0.000
 C11  C10 #15    N4 #16     H13      37  37  40  28     0     175.989     0.051   0.715   2.628   3.355
 C11  C10 #15    N4 #16     H14      37  37  40  28     0     -67.986     2.895   0.715   2.628   3.355
 C12  C11 #17    C7 #10     H16      37  37   1   5     0     -60.746    -0.320   0.000  -0.420   0.391
 C12  C11 #17    C7 #10     H17      37  37   1   5     0    -177.609     0.001   0.000  -0.420   0.391
 H5   C5 #7      C6 #8      H7        5   1   1   5     0      56.369    -0.737   0.284  -1.386   0.314
 H5   C5 #7      C6 #8      H8        5   1   1   5     0     -64.335    -0.918   0.284  -1.386   0.314
 H6   C5 #7      C6 #8      H7        5   1   1   5     0     -60.333    -0.834   0.284  -1.386   0.314
 H6   C5 #7      C6 #8      H8        5   1   1   5     0     178.963     0.000   0.284  -1.386   0.314
 H7   C6 #8      O1 #9      H9        5   1   6  21     0     -50.280     0.347   0.596  -0.276   0.346
 H8   C6 #8      O1 #9      H9        5   1   6  21     0      67.635     0.189   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     5.8631


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -40.027    24.974    61.024   -36.050   -70.658     5.657

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      S1 #1       4.014   -0.120    0.214   -0.334   -0.887  4.180  0.128 
 C3 #5      C1 #2       3.667   -0.017    0.248   -0.265    2.717  4.075  0.067 
 C5 #7      C1 #2       3.929   -0.063    0.106   -0.169    2.524  4.075  0.067 
 C5 #7      N1 #3       3.770   -0.068    0.080   -0.149   -2.124  3.819  0.068 
 C5 #7      C3 #5       3.255    0.214    0.681   -0.467    2.455  3.938  0.068 
 C6 #8      S1 #1       3.597    0.132    0.813   -0.681   -1.530  4.180  0.128 
 C6 #8      C1 #2       4.698   -0.042    0.010   -0.052    4.386  4.075  0.067 
 C6 #8      C2 #4       3.431    0.136    0.544   -0.407    3.045  4.075  0.067 
 C6 #8      C3 #5       3.880   -0.067    0.082   -0.149    4.282  3.938  0.068 
 O1 #9      S1 #1       4.252   -0.108    0.064   -0.171    4.199  4.057  0.117 
 O1 #9      C2 #4       3.282    0.162    0.571   -0.408  -10.300  3.936  0.063 
 O1 #9      C3 #5       3.292    0.034    0.363   -0.329  -12.229  3.771  0.068 
 O1 #9      C4 #6       2.935    1.050    1.887   -0.837    7.942  3.936  0.063 
 C7 #10     S1 #1       3.929   -0.104    0.280   -0.384   -3.292  4.180  0.128 
 C7 #10     C3 #5       2.991    0.890    1.696   -0.805    9.746  3.938  0.068 
 C7 #10     C4 #6       3.714   -0.031    0.212   -0.244   -6.091  4.075  0.067 
 N2 #11     N1 #3       4.286   -0.045    0.011   -0.056    8.595  3.708  0.072 
 N2 #11     C7 #10      3.768   -0.068    0.088   -0.157  -26.592  3.843  0.069 
 C8 #12     C7 #10      4.206   -0.064    0.044   -0.108   24.443  4.075  0.067 
 N3 #14     C7 #10      3.764   -0.068    0.090   -0.158  -26.617  3.843  0.069 
 C10 #15    C1 #2       4.618   -0.053    0.019   -0.072    6.533  4.193  0.068 
 C10 #15    N1 #3       3.534    0.001    0.277   -0.277   -5.157  3.975  0.064 
 C10 #15    C2 #4       3.972   -0.059    0.134   -0.193    5.145  4.193  0.068 
 C10 #15    C3 #5       3.574    0.024    0.337   -0.313    6.800  4.075  0.067 
 C10 #15    N2 #11      2.712    3.188    4.779   -1.591  -22.923  3.995  0.065 
 C10 #15    C9 #13      3.658   -0.014    0.255   -0.269    3.952  4.075  0.067 
 N4 #16     N1 #3       3.992   -0.065    0.037   -0.101   13.384  3.791  0.071 
 N4 #16     C2 #4       4.226   -0.064    0.040   -0.104  -10.624  4.055  0.068 
 N4 #16     C3 #5       3.465    0.008    0.317   -0.309  -15.389  3.914  0.070 
 N4 #16     C7 #10      2.934    1.094    1.996   -0.902  -49.383  3.914  0.070 
 N4 #16     N2 #11      4.103   -0.061    0.028   -0.089   44.614  3.816  0.072 
 N4 #16     C8 #12      3.537    0.037    0.367   -0.331  -29.775  4.055  0.068 
 C11 #17    S1 #1       4.742   -0.102    0.036   -0.138    0.796  4.286  0.134 
 C11 #17    C1 #2       3.353    0.405    0.984   -0.578   -2.352  4.193  0.068 
 C11 #17    C2 #4       3.243    0.689    1.406   -0.717   -1.650  4.193  0.068 
 C11 #17    C3 #5       3.387    0.187    0.630   -0.443   -2.510  4.075  0.067 
 C11 #17    C4 #6       4.424   -0.062    0.034   -0.095    1.491  4.193  0.068 
 C11 #17    C8 #12      2.714    5.223    7.454   -2.230   -6.162  4.193  0.068 
 C11 #17    C9 #13      4.210   -0.064    0.044   -0.107   -1.605  4.075  0.067 
 C12 #18    S1 #1       4.814   -0.095    0.029   -0.125   -0.874  4.286  0.134 
 C12 #18    C1 #2       3.525    0.144    0.563   -0.419    3.329  4.193  0.068 
 C12 #18    N1 #3       3.045    0.752    1.475   -0.723   -2.331  3.975  0.064 
 C12 #18    C2 #4       3.898   -0.049    0.170   -0.218    2.045  4.193  0.068 
 C12 #18    C3 #5       4.314   -0.060    0.032   -0.092    2.204  4.075  0.067 
 C12 #18    C4 #6       4.802   -0.044    0.012   -0.056   -1.533  4.193  0.068 
 C12 #18    C9 #13      3.655   -0.013    0.258   -0.270    1.543  4.075  0.067 
 C12 #18    N3 #14      2.694    3.402    5.059   -1.657   -9.002  3.995  0.065 
 C12 #18    N4 #16      3.635   -0.012    0.265   -0.277   -9.733  4.055  0.068 
 H1 #19     C2 #4       3.322    0.010    0.126   -0.116    1.684  3.793  0.025 
 H1 #19     C4 #6       3.524   -0.017    0.062   -0.079   -1.463  3.793  0.025 
 H1 #19     C7 #10      2.724    0.388    0.729   -0.341    8.856  3.599  0.028 
 H1 #19     C11 #17     3.596   -0.021    0.048   -0.070   -1.961  3.793  0.025 
 H1 #19     C12 #18     3.582   -0.021    0.051   -0.071    2.194  3.793  0.025 
 H2 #20     S1 #1       4.402   -0.032    0.010   -0.042    0.000  3.929  0.044 
 H2 #20     N1 #3       3.412   -0.033    0.032   -0.065    0.000  3.409  0.033 
 H2 #20     C4 #6       2.747    0.590    0.986   -0.395    0.000  3.793  0.025 
 H2 #20     C5 #7       2.874    0.172    0.414   -0.242    0.000  3.599  0.028 
 H2 #20     C6 #8       3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H2 #20     O1 #9       2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H3 #21     C1 #2       4.007   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H3 #21     N1 #3       2.773    0.144    0.395   -0.251    0.000  3.409  0.033 
 H3 #21     C4 #6       3.326    0.009    0.125   -0.116    0.000  3.793  0.025 
 H3 #21     O1 #9       3.502   -0.032    0.018   -0.050    0.000  3.325  0.035 
 H3 #21     C7 #10      2.862    0.185    0.434   -0.249    0.000  3.599  0.028 
 H3 #21     C10 #15     3.510   -0.016    0.065   -0.081    0.000  3.793  0.025 
 H3 #21     N4 #16      3.027    0.047    0.218   -0.172    0.000  3.563  0.030 
 H3 #21     C11 #17     3.464   -0.012    0.077   -0.089    0.000  3.793  0.025 
 H4 #22     N1 #3       2.874    0.065    0.264   -0.199    0.000  3.409  0.033 
 H4 #22     C4 #6       3.230    0.036    0.176   -0.140    0.000  3.793  0.025 
 H4 #22     C7 #10      3.096    0.029    0.179   -0.150    0.000  3.599  0.028 
 H4 #22     N3 #14      3.631   -0.029    0.016   -0.046    0.000  3.450  0.032 
 H4 #22     C10 #15     2.909    0.282    0.557   -0.274    0.000  3.793  0.025 
 H4 #22     N4 #16      2.984    0.069    0.257   -0.188    0.000  3.563  0.030 
 H4 #22     C11 #17     2.975    0.202    0.439   -0.237    0.000  3.793  0.025 
 H4 #22     C12 #18     3.801   -0.025    0.024   -0.048    0.000  3.793  0.025 
 H5 #23     S1 #1       2.867    0.980    1.664   -0.684    0.000  3.929  0.044 
 H5 #23     C2 #4       3.429   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H5 #23     O1 #9       3.360   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H6 #24     S1 #1       3.647   -0.031    0.114   -0.145    0.000  3.929  0.044 
 H6 #24     C2 #4       2.804    0.460    0.807   -0.347    0.000  3.793  0.025 
 H6 #24     C3 #5       2.977    0.087    0.280   -0.193    0.000  3.599  0.028 
 H6 #24     O1 #9       2.664    0.204    0.502   -0.298    0.000  3.325  0.035 
 H6 #24     H2 #20      2.369    0.135    0.322   -0.187    0.000  2.970  0.022 
 H7 #25     C4 #6       3.456   -0.011    0.079   -0.090    0.000  3.793  0.025 
 H7 #25     H5 #23      2.466    0.062    0.207   -0.145    0.000  2.970  0.022 
 H7 #25     H6 #24      2.493    0.048    0.183   -0.135    0.000  2.970  0.022 
 H8 #26     S1 #1       3.344    0.067    0.320   -0.254    0.000  3.929  0.044 
 H8 #26     C2 #4       3.788   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H8 #26     C4 #6       2.775    0.524    0.895   -0.371    0.000  3.793  0.025 
 H8 #26     H5 #23      2.543    0.027    0.145   -0.118    0.000  2.970  0.022 
 H8 #26     H6 #24      3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H9 #27     C5 #7       3.248   -0.033    0.037   -0.070    5.438  3.276  0.033 
 H9 #27     H7 #25      2.217    0.142    0.331   -0.189    0.000  2.792  0.021 
 H9 #27     H8 #26      2.328    0.055    0.192   -0.138    0.000  2.792  0.021 
 H10 #28    N2 #11      2.587    0.499    0.912   -0.412    0.000  3.450  0.032 
 H10 #28    N3 #14      3.302   -0.029    0.056   -0.085    0.000  3.450  0.032 
 H10 #28    C12 #18     3.902   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H11 #29    N2 #11      3.300   -0.029    0.056   -0.085    0.000  3.450  0.032 
 H11 #29    N3 #14      2.587    0.498    0.909   -0.412    0.000  3.450  0.032 
 H11 #29    C10 #15     3.901   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H12 #30    N2 #11      2.942    0.045    0.225   -0.180    0.000  3.450  0.032 
 H12 #30    N3 #14      2.940    0.046    0.226   -0.181    0.000  3.450  0.032 
 H13 #31    C8 #12      3.585   -0.029    0.016   -0.045   17.412  3.403  0.031 
 H13 #31    N3 #14      2.242    0.003    0.084   -0.080  -26.949  2.540  0.018 
 H13 #31    C11 #17     3.226   -0.027    0.062   -0.089   -4.364  3.403  0.031 
 H14 #32    C7 #10      3.021   -0.021    0.091   -0.112   28.435  3.276  0.033 
 H14 #32    C11 #17     2.776    0.131    0.366   -0.235   -5.059  3.403  0.031 
 H15 #33    S1 #1       4.294   -0.036    0.014   -0.050   -0.917  3.929  0.044 
 H15 #33    C1 #2       3.036    0.145    0.353   -0.208    3.615  3.793  0.025 
 H15 #33    N1 #3       2.989    0.013    0.167   -0.154   -2.967  3.409  0.033 
 H15 #33    C2 #4       3.998   -0.022    0.012   -0.035    1.870  3.793  0.025 
 H15 #33    C7 #10      2.782    0.287    0.585   -0.298    8.673  3.599  0.028 
 H15 #33    C8 #12      3.237    0.034    0.172   -0.138    5.416  3.793  0.025 
 H15 #33    C10 #15     3.344    0.005    0.117   -0.112    4.513  3.793  0.025 
 H15 #33    H1 #19      2.890   -0.021    0.030   -0.052    2.541  2.970  0.022 
 H16 #34    S1 #1       4.206   -0.039    0.018   -0.057    0.000  3.929  0.044 
 H16 #34    C1 #2       2.530    1.427    2.095   -0.669    0.000  3.793  0.025 
 H16 #34    C2 #4       3.405   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H16 #34    C10 #15     3.225    0.038    0.179   -0.141    0.000  3.793  0.025 
 H16 #34    N4 #16      3.662   -0.029    0.021   -0.050    0.000  3.563  0.030 
 H16 #34    C12 #18     2.815    0.439    0.778   -0.339    0.000  3.793  0.025 
 H16 #34    H1 #19      2.374    0.130    0.314   -0.184    0.000  2.970  0.022 
 H16 #34    H15 #33     2.816   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H17 #35    C1 #2       3.177    0.057    0.213   -0.155    0.000  3.793  0.025 
 H17 #35    C2 #4       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H17 #35    C3 #5       2.793    0.271    0.562   -0.290    0.000  3.599  0.028 
 H17 #35    C4 #6       4.032   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H17 #35    C10 #15     2.688    0.760    1.215   -0.455    0.000  3.793  0.025 
 H17 #35    N4 #16      2.529    0.902    1.446   -0.544    0.000  3.563  0.030 
 H17 #35    C12 #18     3.438   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H17 #35    H3 #21      2.273    0.255    0.499   -0.244    0.000  2.970  0.022 
 H17 #35    H4 #22      3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H17 #35    H14 #32     2.468    0.003    0.097   -0.094    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GESNIB

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        22    H2 #8         5
 H3 #9         5    H4 #10        5    H5 #11        5    H71 #12       5
 H7 #13        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CR3R   H2 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HC     H71 #12     HC  
 H7 #13      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.032    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.032    C7 #7     -0.136    H2 #8      0.150
 H3 #9      0.150    H4 #10     0.150    H5 #11     0.150    H71 #12    0.100
 H7 #13     0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H71 #12    0.000
 H7 #13     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     67.12883
 
 Bond Stretching          3.26561
 Angle Bending           55.15956
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -4.19060
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       23.22598
     vdW Attraction      -8.94269
     Net vdW             14.28329
 Electrostatic           -1.38903
 
     RMS gradient =  4.16E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.341    1.374   -0.033     0.478     5.573
 C1 #1      C6 #6         37   37     0      1.346    1.374   -0.028     0.328     5.573
 C1 #1      C7 #7         37   22     0      1.444    1.471   -0.027     0.254     4.481
 C2 #2      C3 #3         37   37     0      1.401    1.374    0.027     0.279     5.573
 C2 #2      H2 #8         37    5     0      1.081    1.084   -0.003     0.004     5.306
 C3 #3      C4 #4         37   37     0      1.424    1.374    0.050     0.892     5.573
 C3 #3      H3 #9         37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #4      C5 #5         37   37     0      1.401    1.374    0.027     0.279     5.573
 C4 #4      H4 #10        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #5      C6 #6         37   37     0      1.341    1.374   -0.033     0.478     5.573
 C5 #5      H5 #11        37    5     0      1.081    1.084   -0.003     0.004     5.306
 C6 #6      C7 #7         37   22     0      1.444    1.471   -0.027     0.254     4.481
 C7 #7      H71 #12       22    5     0      1.084    1.082    0.002     0.002     5.191
 C7 #7      H7 #13        22    5     0      1.084    1.082    0.002     0.002     5.191

      TOTAL BOND STRAIN ENERGY =     3.2656


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     124.670    119.977      4.693      0.312      0.669
 C2   C1 #1      C7    37   37   22    0     173.120    125.777     47.343     26.481      0.805
 C6   C1 #1      C7    37   37   22    3      62.210     64.704     -2.494      0.021      0.152
 C1   C2 #2      C3    37   37   37    0     114.219    119.977     -5.758      0.506      0.669
 C1   C2 #2      H2    37   37    5    0     123.326    120.571      2.755      0.092      0.563
 C3   C2 #2      H2    37   37    5    0     122.454    120.571      1.883      0.043      0.563
 C2   C3 #3      C4    37   37   37    0     121.111    119.977      1.134      0.019      0.669
 C2   C3 #3      H3    37   37    5    0     119.678    120.571     -0.893      0.010      0.563
 C4   C3 #3      H3    37   37    5    0     119.211    120.571     -1.360      0.023      0.563
 C3   C4 #4      C5    37   37   37    0     121.110    119.977      1.133      0.019      0.669
 C3   C4 #4      H4    37   37    5    0     119.211    120.571     -1.360      0.023      0.563
 C5   C4 #4      H4    37   37    5    0     119.679    120.571     -0.892      0.010      0.563
 C4   C5 #5      C6    37   37   37    0     114.219    119.977     -5.758      0.506      0.669
 C4   C5 #5      H5    37   37    5    0     122.454    120.571      1.883      0.043      0.563
 C6   C5 #5      H5    37   37    5    0     123.327    120.571      2.756      0.092      0.563
 C1   C6 #6      C5    37   37   37    0     124.670    119.977      4.693      0.312      0.669
 C1   C6 #6      C7    37   37   22    3      62.210     64.704     -2.494      0.021      0.152
 C5   C6 #6      C7    37   37   22    0     173.120    125.777     47.343     26.481      0.805
 C1   C7 #7      C6    37   22   37    3      55.580     51.029      4.551      0.104      0.237
 C1   C7 #7      H71   37   22    5    0     119.573    119.438      0.135      0.000      0.532
 C1   C7 #7      H7    37   22    5    0     119.573    119.438      0.135      0.000      0.532
 C6   C7 #7      H71   37   22    5    0     119.573    119.438      0.135      0.000      0.532
 C6   C7 #7      H7    37   22    5    0     119.573    119.438      0.135      0.000      0.532
 H71  C7 #7      H7     5   22    5    0     112.181    114.938     -2.757      0.041      0.242

     TOTAL ANGLE STRAIN ENERGY =    55.1596


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     124.670      4.693     -0.033      0.162     -0.411
 C6   C1 #1      C2    37   37   37    0     124.670      4.693     -0.028      0.135     -0.411
 C2   C1 #1      C7    37   37   22    0     173.120     47.343     -0.033     -1.191      0.300
 C7   C1 #1      C2    22   37   37    0     173.120     47.343     -0.027     -0.974      0.300
 C6   C1 #1      C7    37   37   22    5      62.210     -2.494     -0.028      0.052      0.300
 C7   C1 #1      C6    22   37   37    5      62.210     -2.494     -0.027      0.051      0.300
 C1   C2 #2      C3    37   37   37    0     114.219     -5.758     -0.033     -0.198     -0.411
 C3   C2 #2      C1    37   37   37    0     114.219     -5.758      0.027      0.161     -0.411
 C1   C2 #2      H2    37   37    5    0     123.326      2.755     -0.033     -0.058      0.250
 H2   C2 #2      C1     5   37   37    0     123.326      2.755     -0.003     -0.007      0.279
 C3   C2 #2      H2    37   37    5    0     122.454      1.883      0.027      0.032      0.250
 H2   C2 #2      C3     5   37   37    0     122.454      1.883     -0.003     -0.004      0.279
 C2   C3 #3      C4    37   37   37    0     121.111      1.134      0.027     -0.032     -0.411
 C4   C3 #3      C2    37   37   37    0     121.111      1.134      0.050     -0.058     -0.411
 C2   C3 #3      H3    37   37    5    0     119.678     -0.893      0.027     -0.015      0.250
 H3   C3 #3      C2     5   37   37    0     119.678     -0.893      0.004     -0.002      0.279
 C4   C3 #3      H3    37   37    5    0     119.211     -1.360      0.050     -0.042      0.250
 H3   C3 #3      C4     5   37   37    0     119.211     -1.360      0.004     -0.004      0.279
 C3   C4 #4      C5    37   37   37    0     121.110      1.133      0.050     -0.058     -0.411
 C5   C4 #4      C3    37   37   37    0     121.110      1.133      0.027     -0.032     -0.411
 C3   C4 #4      H4    37   37    5    0     119.211     -1.360      0.050     -0.042      0.250
 H4   C4 #4      C3     5   37   37    0     119.211     -1.360      0.004     -0.004      0.279
 C5   C4 #4      H4    37   37    5    0     119.679     -0.892      0.027     -0.015      0.250
 H4   C4 #4      C5     5   37   37    0     119.679     -0.892      0.004     -0.002      0.279
 C4   C5 #5      C6    37   37   37    0     114.219     -5.758      0.027      0.161     -0.411
 C6   C5 #5      C4    37   37   37    0     114.219     -5.758     -0.033     -0.199     -0.411
 C4   C5 #5      H5    37   37    5    0     122.454      1.883      0.027      0.032      0.250
 H5   C5 #5      C4     5   37   37    0     122.454      1.883     -0.003     -0.004      0.279
 C6   C5 #5      H5    37   37    5    0     123.327      2.756     -0.033     -0.058      0.250
 H5   C5 #5      C6     5   37   37    0     123.327      2.756     -0.003     -0.007      0.279
 C1   C6 #6      C5    37   37   37    0     124.670      4.693     -0.028      0.135     -0.411
 C5   C6 #6      C1    37   37   37    0     124.670      4.693     -0.033      0.162     -0.411
 C1   C6 #6      C7    37   37   22    5      62.210     -2.494     -0.028      0.052      0.300
 C7   C6 #6      C1    22   37   37    5      62.210     -2.494     -0.027      0.051      0.300
 C5   C6 #6      C7    37   37   22    0     173.120     47.343     -0.033     -1.191      0.300
 C7   C6 #6      C5    22   37   37    0     173.120     47.343     -0.027     -0.974      0.300
 C1   C7 #7      C6    37   22   37    5      55.580      4.551     -0.027     -0.094      0.300
 C6   C7 #7      C1    37   22   37    5      55.580      4.551     -0.027     -0.094      0.300
 C1   C7 #7      H71   37   22    5    0     119.573      0.135     -0.027     -0.003      0.300
 H71  C7 #7      C1     5   22   37    0     119.573      0.135      0.002      0.000      0.100
 C1   C7 #7      H7    37   22    5    0     119.573      0.135     -0.027     -0.003      0.300
 H7   C7 #7      C1     5   22   37    0     119.573      0.135      0.002      0.000      0.100
 C6   C7 #7      H71   37   22    5    0     119.573      0.135     -0.027     -0.003      0.300
 H71  C7 #7      C6     5   22   37    0     119.573      0.135      0.002      0.000      0.100
 C6   C7 #7      H7    37   22    5    0     119.573      0.135     -0.027     -0.003      0.300
 H7   C7 #7      C6     5   22   37    0     119.573      0.135      0.002      0.000      0.100
 H71  C7 #7      H7     5   22    5    0     112.181     -2.757      0.002     -0.004      0.254
 H7   C7 #7      H71    5   22    5    0     112.181     -2.757      0.002     -0.004      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.1906


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37 22         0.000       0.000      0.035
 C2   C1   C7   C6 #6         37 37 22 37         0.000       0.000      0.035
 C6   C1   C7   C2 #2         37 37 22 37         0.000       0.000      0.035
 C1   C2   C3   H2 #8         37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #9         37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #10        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #11        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   C7 #7         37 37 37 22         0.000       0.000      0.035
 C1   C6   C7   C5 #5         37 37 22 37         0.000       0.000      0.035
 C5   C6   C7   C1 #1         37 37 22 37         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C7 #7      H71      37  37  22   5     0    -107.401     0.000   0.000   0.000   0.000
 C1   C6 #6      C7 #7      H7       37  37  22   5     0     107.401     0.000   0.000   0.000   0.000
 C1   C7 #7      C6 #6      C5       37  22  37  37     0     180.000     0.000   0.000   0.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C7       37  37  37  22     0    -180.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C7 #7      C6       37  37  22  37     0     179.997     0.000   0.000   0.000   0.000
 C2   C1 #1      C7 #7      H71      37  37  22   5     0     -72.602     0.000   0.000   0.000   0.000
 C2   C1 #1      C7 #7      H7       37  37  22   5     0      72.596     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37  22     0    -179.997     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  22     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C6 #6      C1 #1      C7       37  37  37  22     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H71      37  37  22   5     0      72.599     0.000   0.000   0.000   0.000
 C5   C6 #6      C7 #7      H7       37  37  22   5     0     -72.599     0.000   0.000   0.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C1 #1      C7 #7      H71      37  37  22   5     0     107.401     0.000   0.000   0.000   0.000
 C6   C1 #1      C7 #7      H7       37  37  22   5     0    -107.401     0.000   0.000   0.000   0.000
 C6   C5 #5      C4 #4      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      H2       22  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H5       22  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C2 #2      C3 #3      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H4   C4 #4      C5 #5      H5        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    12.894    14.283    23.226    -8.943    -1.389     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.687    5.723    8.100   -2.377    0.437  4.193  0.068 
 C5 #5      C2 #2       2.871    3.023    4.583   -1.560    1.918  4.193  0.068 
 C6 #6      C3 #3       2.687    5.724    8.101   -2.377    0.437  4.193  0.068 
 C7 #7      C3 #3       3.649   -0.003    0.280   -0.284    1.373  4.095  0.067 
 C7 #7      C4 #4       3.649   -0.003    0.280   -0.284    1.373  4.095  0.067 
 H2 #8      C4 #4       3.452   -0.011    0.080   -0.091   -1.600  3.793  0.025 
 H2 #8      C5 #5       3.952   -0.023    0.014   -0.038   -1.867  3.793  0.025 
 H2 #8      C6 #6       3.366    0.001    0.108   -0.107   -0.350  3.793  0.025 
 H2 #8      C7 #7       3.446   -0.024    0.054   -0.078   -1.453  3.633  0.027 
 H3 #9      C1 #1       3.301    0.015    0.136   -0.121   -0.357  3.793  0.025 
 H3 #9      C5 #5       3.434   -0.009    0.085   -0.094   -1.608  3.793  0.025 
 H3 #9      C6 #6       3.774   -0.025    0.026   -0.051   -0.417  3.793  0.025 
 H3 #9      H2 #8       2.520    0.036    0.161   -0.126    2.181  2.970  0.022 
 H4 #10     C1 #1       3.774   -0.025    0.026   -0.051   -0.417  3.793  0.025 
 H4 #10     C2 #2       3.434   -0.009    0.085   -0.094   -1.608  3.793  0.025 
 H4 #10     C6 #6       3.301    0.015    0.136   -0.121   -0.357  3.793  0.025 
 H4 #10     H3 #9       2.485    0.051    0.189   -0.137    2.210  2.970  0.022 
 H5 #11     C1 #1       3.366    0.001    0.108   -0.107   -0.350  3.793  0.025 
 H5 #11     C2 #2       3.952   -0.023    0.014   -0.038   -1.867  3.793  0.025 
 H5 #11     C3 #3       3.452   -0.011    0.080   -0.091   -1.600  3.793  0.025 
 H5 #11     C7 #7       3.446   -0.024    0.054   -0.078   -1.453  3.633  0.027 
 H5 #11     H4 #10      2.520    0.036    0.161   -0.126    2.181  2.970  0.022 
 H71 #12    C2 #2       3.432   -0.009    0.086   -0.094   -1.073  3.793  0.025 
 H71 #12    C5 #5       3.432   -0.009    0.086   -0.094   -1.073  3.793  0.025 
 H7 #13     C2 #2       3.432   -0.009    0.086   -0.094   -1.073  3.793  0.025 
 H7 #13     C5 #5       3.432   -0.009    0.086   -0.094   -1.073  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GESSUS

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        43
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11        1    C8 #12        1
 C9 #13        1    H2 #14        5    H3 #15        5    H5 #16        5
 H6 #17        5    H71 #18       5    H72 #19       5    H73 #20       5
 H81 #21       5    H82 #22       5    H83 #23       5    H91 #24       5
 H92 #25       5    H93 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    N1 #4       NSO2
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     H2 #14      HC     H3 #15      HC     H5 #16      HC  
 H6 #17      HC     H71 #18     HC     H72 #19     HC     H73 #20     HC  
 H81 #21     HC     H82 #22     HC     H83 #23     HC     H91 #24     HC  
 H92 #25     HC     H93 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.447    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.849
 C1 #5     -0.009    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.143
 C5 #9     -0.150    C6 #10    -0.150    C7 #11     0.143    C8 #12     0.356
 C9 #13     0.356    H2 #14     0.150    H3 #15     0.150    H5 #16     0.150
 H6 #17     0.150    H71 #18    0.000    H72 #19    0.000    H73 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H83 #23    0.000    H91 #24    0.000
 H92 #25    0.000    H93 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H2 #14     0.000    H3 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H71 #18    0.000    H72 #19    0.000    H73 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H83 #23    0.000    H91 #24    0.000
 H92 #25    0.000    H93 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.73026
 
 Bond Stretching          1.52207
 Angle Bending            3.09947
 Out-of-Plane Bending     0.04138
 Stretch-Bend             0.32876
 Bond Torsion
     Rotatable Bonds     -5.91820
     Ring Bonds           0.11078
     Total Torsion       -5.80742
 Nonbonded
     vdW Repulsion       47.41322
     vdW Attraction     -26.08259
     Net vdW             21.33062
 Electrostatic          -39.24515
 
     RMS gradient =  2.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      O2 #3         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      N1 #4         18   43     0      1.703    1.710   -0.007     0.012     3.301
 S1 #1      C1 #5         18   37     0      1.781    1.770    0.011     0.030     3.281
 N1 #4      C8 #12        43    1     0      1.473    1.472    0.001     0.000     3.971
 N1 #4      C9 #13        43    1     0      1.473    1.472    0.001     0.000     3.971
 C1 #5      C2 #6         37   37     0      1.397    1.374    0.023     0.208     5.573
 C1 #5      C6 #10        37   37     0      1.397    1.374    0.023     0.208     5.573
 C2 #6      C3 #7         37   37     0      1.396    1.374    0.022     0.183     5.573
 C2 #6      H2 #14        37    5     0      1.088    1.084    0.004     0.005     5.306
 C3 #7      C4 #8         37   37     0      1.402    1.374    0.028     0.291     5.573
 C3 #7      H3 #15        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #8      C5 #9         37   37     0      1.402    1.374    0.028     0.292     5.573
 C4 #8      C7 #11        37    1     0      1.501    1.486    0.015     0.078     4.957
 C5 #9      C6 #10        37   37     0      1.396    1.374    0.022     0.183     5.573
 C5 #9      H5 #16        37    5     0      1.088    1.084    0.004     0.007     5.306
 C6 #10     H6 #17        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #11     H71 #18        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #11     H72 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #11     H73 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     H81 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #12     H82 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #12     H83 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     H91 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H92 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     H93 #26        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.5221


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.945    120.924      0.021      0.000      1.569
 O1   S1 #1      N1    32   18   43    0     108.229    108.548     -0.319      0.004      1.569
 O1   S1 #1      C1    32   18   37    0     107.439    105.280      2.159      0.151      1.497
 O2   S1 #1      N1    32   18   43    0     108.230    108.548     -0.318      0.003      1.569
 O2   S1 #1      C1    32   18   37    0     107.439    105.280      2.159      0.151      1.497
 N1   S1 #1      C1    43   18   37    0     103.147     99.200      3.947      0.470      1.416
 S1   N1 #4      C8    18   43    1    0     116.850    115.011      1.839      0.082      1.116
 S1   N1 #4      C9    18   43    1    0     116.849    115.011      1.838      0.082      1.116
 C8   N1 #4      C9     1   43    1    0     113.199    110.353      2.846      0.193      1.109
 S1   C1 #5      C2    18   37   37    0     119.671    113.991      5.680      0.699      1.029
 S1   C1 #5      C6    18   37   37    0     119.671    113.991      5.680      0.699      1.029
 C2   C1 #5      C6    37   37   37    0     120.580    119.977      0.603      0.005      0.669
 C1   C2 #6      C3    37   37   37    0     119.544    119.977     -0.433      0.003      0.669
 C1   C2 #6      H2    37   37    5    0     120.770    120.571      0.199      0.000      0.563
 C3   C2 #6      H2    37   37    5    0     119.684    120.571     -0.887      0.010      0.563
 C2   C3 #7      C4    37   37   37    0     120.463    119.977      0.486      0.003      0.669
 C2   C3 #7      H3    37   37    5    0     119.272    120.571     -1.299      0.021      0.563
 C4   C3 #7      H3    37   37    5    0     120.262    120.571     -0.309      0.001      0.563
 C3   C4 #8      C5    37   37   37    0     119.354    119.977     -0.623      0.006      0.669
 C3   C4 #8      C7    37   37    1    0     120.280    120.419     -0.139      0.000      0.803
 C5   C4 #8      C7    37   37    1    0     120.280    120.419     -0.139      0.000      0.803
 C4   C5 #9      C6    37   37   37    0     120.463    119.977      0.486      0.003      0.669
 C4   C5 #9      H5    37   37    5    0     120.262    120.571     -0.309      0.001      0.563
 C6   C5 #9      H5    37   37    5    0     119.272    120.571     -1.299      0.021      0.563
 C1   C6 #10     C5    37   37   37    0     119.544    119.977     -0.433      0.003      0.669
 C1   C6 #10     H6    37   37    5    0     120.770    120.571      0.199      0.000      0.563
 C5   C6 #10     H6    37   37    5    0     119.684    120.571     -0.887      0.010      0.563
 C4   C7 #11     H71   37    1    5    0     109.989    109.491      0.498      0.003      0.627
 C4   C7 #11     H72   37    1    5    0     110.874    109.491      1.383      0.026      0.627
 C4   C7 #11     H73   37    1    5    0     110.874    109.491      1.383      0.026      0.627
 H71  C7 #11     H72    5    1    5    0     108.897    108.836      0.061      0.000      0.516
 H71  C7 #11     H73    5    1    5    0     108.898    108.836      0.062      0.000      0.516
 H72  C7 #11     H73    5    1    5    0     107.233    108.836     -1.603      0.029      0.516
 N1   C8 #12     H81   43    1    5    0     111.302    109.083      2.219      0.074      0.692
 N1   C8 #12     H82   43    1    5    0     111.140    109.083      2.057      0.063      0.692
 N1   C8 #12     H83   43    1    5    0     109.559    109.083      0.476      0.003      0.692
 H81  C8 #12     H82    5    1    5    0     109.531    108.836      0.695      0.005      0.516
 H81  C8 #12     H83    5    1    5    0     106.780    108.836     -2.056      0.049      0.516
 H82  C8 #12     H83    5    1    5    0     108.391    108.836     -0.445      0.002      0.516
 N1   C9 #13     H91   43    1    5    0     111.140    109.083      2.057      0.063      0.692
 N1   C9 #13     H92   43    1    5    0     111.303    109.083      2.220      0.074      0.692
 N1   C9 #13     H93   43    1    5    0     109.559    109.083      0.476      0.003      0.692
 H91  C9 #13     H92    5    1    5    0     109.530    108.836      0.694      0.005      0.516
 H91  C9 #13     H93    5    1    5    0     108.391    108.836     -0.445      0.002      0.516
 H92  C9 #13     H93    5    1    5    0     106.779    108.836     -2.057      0.049      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.0995


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.945      0.021     -0.002      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     120.945      0.021     -0.002      0.000      0.404
 O1   S1 #1      N1    32   18   43    0     108.229     -0.319     -0.002      0.001      0.384
 N1   S1 #1      O1    43   18   32    0     108.229     -0.319     -0.007      0.002      0.281
 O1   S1 #1      C1    32   18   37    0     107.439      2.159     -0.002     -0.003      0.300
 C1   S1 #1      O1    37   18   32    0     107.439      2.159      0.011      0.019      0.300
 O2   S1 #1      N1    32   18   43    0     108.230     -0.318     -0.002      0.001      0.384
 N1   S1 #1      O2    43   18   32    0     108.230     -0.318     -0.007      0.002      0.281
 O2   S1 #1      C1    32   18   37    0     107.439      2.159     -0.002     -0.003      0.300
 C1   S1 #1      O2    37   18   32    0     107.439      2.159      0.011      0.019      0.300
 N1   S1 #1      C1    43   18   37    0     103.147      3.947     -0.007     -0.021      0.300
 C1   S1 #1      N1    37   18   43    0     103.147      3.947      0.011      0.034      0.300
 S1   N1 #4      C8    18   43    1    0     116.850      1.839     -0.007     -0.016      0.500
 C8   N1 #4      S1     1   43   18    0     116.850      1.839      0.001      0.001      0.300
 S1   N1 #4      C9    18   43    1    0     116.849      1.838     -0.007     -0.016      0.500
 C9   N1 #4      S1     1   43   18    0     116.849      1.838      0.001      0.001      0.300
 C8   N1 #4      C9     1   43    1    0     113.199      2.846      0.001      0.001      0.300
 C9   N1 #4      C8     1   43    1    0     113.199      2.846      0.001      0.001      0.300
 S1   C1 #5      C2    18   37   37    0     119.671      5.680      0.011      0.082      0.500
 C2   C1 #5      S1    37   37   18    0     119.671      5.680      0.023      0.100      0.300
 S1   C1 #5      C6    18   37   37    0     119.671      5.680      0.011      0.082      0.500
 C6   C1 #5      S1    37   37   18    0     119.671      5.680      0.023      0.100      0.300
 C2   C1 #5      C6    37   37   37    0     120.580      0.603      0.023     -0.014     -0.411
 C6   C1 #5      C2    37   37   37    0     120.580      0.603      0.023     -0.014     -0.411
 C1   C2 #6      C3    37   37   37    0     119.544     -0.433      0.023      0.010     -0.411
 C3   C2 #6      C1    37   37   37    0     119.544     -0.433      0.022      0.010     -0.411
 C1   C2 #6      H2    37   37    5    0     120.770      0.199      0.023      0.003      0.250
 H2   C2 #6      C1     5   37   37    0     120.770      0.199      0.004      0.001      0.279
 C3   C2 #6      H2    37   37    5    0     119.684     -0.887      0.022     -0.012      0.250
 H2   C2 #6      C3     5   37   37    0     119.684     -0.887      0.004     -0.002      0.279
 C2   C3 #7      C4    37   37   37    0     120.463      0.486      0.022     -0.011     -0.411
 C4   C3 #7      C2    37   37   37    0     120.463      0.486      0.028     -0.014     -0.411
 C2   C3 #7      H3    37   37    5    0     119.272     -1.299      0.022     -0.018      0.250
 H3   C3 #7      C2     5   37   37    0     119.272     -1.299      0.004     -0.004      0.279
 C4   C3 #7      H3    37   37    5    0     120.262     -0.309      0.028     -0.005      0.250
 H3   C3 #7      C4     5   37   37    0     120.262     -0.309      0.004     -0.001      0.279
 C3   C4 #8      C5    37   37   37    0     119.354     -0.623      0.028      0.018     -0.411
 C5   C4 #8      C3    37   37   37    0     119.354     -0.623      0.028      0.018     -0.411
 C3   C4 #8      C7    37   37    1    0     120.280     -0.139      0.028     -0.003      0.311
 C7   C4 #8      C3     1   37   37    0     120.280     -0.139      0.015     -0.003      0.485
 C5   C4 #8      C7    37   37    1    0     120.280     -0.139      0.028     -0.003      0.311
 C7   C4 #8      C5     1   37   37    0     120.280     -0.139      0.015     -0.003      0.485
 C4   C5 #9      C6    37   37   37    0     120.463      0.486      0.028     -0.014     -0.411
 C6   C5 #9      C4    37   37   37    0     120.463      0.486      0.022     -0.011     -0.411
 C4   C5 #9      H5    37   37    5    0     120.262     -0.309      0.028     -0.005      0.250
 H5   C5 #9      C4     5   37   37    0     120.262     -0.309      0.004     -0.001      0.279
 C6   C5 #9      H5    37   37    5    0     119.272     -1.299      0.022     -0.018      0.250
 H5   C5 #9      C6     5   37   37    0     119.272     -1.299      0.004     -0.004      0.279
 C1   C6 #10     C5    37   37   37    0     119.544     -0.433      0.023      0.010     -0.411
 C5   C6 #10     C1    37   37   37    0     119.544     -0.433      0.022      0.010     -0.411
 C1   C6 #10     H6    37   37    5    0     120.770      0.199      0.023      0.003      0.250
 H6   C6 #10     C1     5   37   37    0     120.770      0.199      0.004      0.001      0.279
 C5   C6 #10     H6    37   37    5    0     119.684     -0.887      0.022     -0.012      0.250
 H6   C6 #10     C5     5   37   37    0     119.684     -0.887      0.004     -0.002      0.279
 C4   C7 #11     H71   37    1    5    0     109.989      0.498      0.015      0.005      0.287
 H71  C7 #11     C4     5    1   37    0     109.989      0.498      0.001      0.000      0.074
 C4   C7 #11     H72   37    1    5    0     110.874      1.383      0.015      0.015      0.287
 H72  C7 #11     C4     5    1   37    0     110.874      1.383      0.002      0.001      0.074
 C4   C7 #11     H73   37    1    5    0     110.874      1.383      0.015      0.015      0.287
 H73  C7 #11     C4     5    1   37    0     110.874      1.383      0.002      0.001      0.074
 H71  C7 #11     H72    5    1    5    0     108.897      0.061      0.001      0.000      0.115
 H72  C7 #11     H71    5    1    5    0     108.897      0.061      0.002      0.000      0.115
 H71  C7 #11     H73    5    1    5    0     108.898      0.062      0.001      0.000      0.115
 H73  C7 #11     H71    5    1    5    0     108.898      0.062      0.002      0.000      0.115
 H72  C7 #11     H73    5    1    5    0     107.233     -1.603      0.002     -0.001      0.115
 H73  C7 #11     H72    5    1    5    0     107.233     -1.603      0.002     -0.001      0.115
 N1   C8 #12     H81   43    1    5    0     111.302      2.219      0.001      0.001      0.300
 H81  C8 #12     N1     5    1   43    0     111.302      2.219      0.000      0.000      0.100
 N1   C8 #12     H82   43    1    5    0     111.140      2.057      0.001      0.001      0.300
 H82  C8 #12     N1     5    1   43    0     111.140      2.057      0.001      0.000      0.100
 N1   C8 #12     H83   43    1    5    0     109.559      0.476      0.001      0.000      0.300
 H83  C8 #12     N1     5    1   43    0     109.559      0.476      0.002      0.000      0.100
 H81  C8 #12     H82    5    1    5    0     109.531      0.695      0.000      0.000      0.115
 H82  C8 #12     H81    5    1    5    0     109.531      0.695      0.001      0.000      0.115
 H81  C8 #12     H83    5    1    5    0     106.780     -2.056      0.000      0.000      0.115
 H83  C8 #12     H81    5    1    5    0     106.780     -2.056      0.002     -0.001      0.115
 H82  C8 #12     H83    5    1    5    0     108.391     -0.445      0.001      0.000      0.115
 H83  C8 #12     H82    5    1    5    0     108.391     -0.445      0.002      0.000      0.115
 N1   C9 #13     H91   43    1    5    0     111.140      2.057      0.001      0.001      0.300
 H91  C9 #13     N1     5    1   43    0     111.140      2.057      0.001      0.000      0.100
 N1   C9 #13     H92   43    1    5    0     111.303      2.220      0.001      0.001      0.300
 H92  C9 #13     N1     5    1   43    0     111.303      2.220      0.000      0.000      0.100
 N1   C9 #13     H93   43    1    5    0     109.559      0.476      0.001      0.000      0.300
 H93  C9 #13     N1     5    1   43    0     109.559      0.476      0.002      0.000      0.100
 H91  C9 #13     H92    5    1    5    0     109.530      0.694      0.001      0.000      0.115
 H92  C9 #13     H91    5    1    5    0     109.530      0.694      0.000      0.000      0.115
 H91  C9 #13     H93    5    1    5    0     108.391     -0.445      0.001      0.000      0.115
 H93  C9 #13     H91    5    1    5    0     108.391     -0.445      0.002      0.000      0.115
 H92  C9 #13     H93    5    1    5    0     106.779     -2.057      0.000      0.000      0.115
 H93  C9 #13     H92    5    1    5    0     106.779     -2.057      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3288


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C8   C9 #13        18 43  1  1       -36.086       0.000      0.000
 S1   N1   C9   C8 #12        18 43  1  1        36.086       0.000      0.000
 C8   N1   C9   S1 #1          1 43  1 18       -34.871       0.000      0.000
 S1   C1   C2   C6 #10        18 37 37 37        -2.783       0.006      0.035
 S1   C1   C6   C2 #6         18 37 37 37         2.783       0.006      0.035
 C2   C1   C6   S1 #1         37 37 37 18        -2.809       0.006      0.035
 C1   C2   C3   H2 #14        37 37 37  5         0.516       0.000      0.015
 C1   C2   H2   C3 #7         37 37  5 37        -0.523       0.000      0.015
 C3   C2   H2   C1 #5         37 37  5 37         0.517       0.000      0.015
 C2   C3   C4   H3 #15        37 37 37  5         0.521       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37        -0.515       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37         0.520       0.000      0.015
 C3   C4   C5   C7 #11        37 37 37  1         2.899       0.007      0.040
 C3   C4   C7   C5 #9         37 37  1 37        -2.926       0.008      0.040
 C5   C4   C7   C3 #7         37 37  1 37         2.926       0.008      0.040
 C4   C5   C6   H5 #16        37 37 37  5         0.522       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37        -0.521       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37         0.516       0.000      0.015
 C1   C6   C5   H6 #17        37 37 37  5        -0.516       0.000      0.015
 C1   C6   H6   C5 #9         37 37  5 37         0.523       0.000      0.015
 C5   C6   H6   C1 #5         37 37  5 37        -0.517       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0414


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      C8 #12     H81      18  43   1   5     0     -45.001    -0.154   0.357  -0.918   0.000
 S1   N1 #4      C8 #12     H82      18  43   1   5     0      77.376    -0.657   0.357  -0.918   0.000
 S1   N1 #4      C8 #12     H83      18  43   1   5     0    -162.865    -0.072   0.357  -0.918   0.000
 S1   N1 #4      C9 #13     H91      18  43   1   5     0     -77.376    -0.657   0.357  -0.918   0.000
 S1   N1 #4      C9 #13     H92      18  43   1   5     0      45.001    -0.154   0.357  -0.918   0.000
 S1   N1 #4      C9 #13     H93      18  43   1   5     0     162.865    -0.072   0.357  -0.918   0.000
 S1   C1 #5      C2 #6      C3       18  37  37  37     0     178.864     0.003   0.000   7.000   0.000
 S1   C1 #5      C2 #6      H2       18  37  37   5     0      -0.536     0.001   0.000   7.000   0.000
 S1   C1 #5      C6 #10     C5       18  37  37  37     0    -178.864     0.003   0.000   7.000   0.000
 S1   C1 #5      C6 #10     H6       18  37  37   5     0       0.536     0.001   0.000   7.000   0.000
 O1   S1 #1      N1 #4      C8       32  18  43   1     0      44.294     2.319   1.588   1.499   1.410
 O1   S1 #1      N1 #4      C9       32  18  43   1     0    -177.019     0.014   1.588   1.499   1.410
 O1   S1 #1      C1 #5      C2       32  18  37  37     0     -22.609    -0.729  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #5      C6       32  18  37  37     0     154.188    -0.430  -0.173  -0.965  -0.610
 O2   S1 #1      N1 #4      C8       32  18  43   1     0     177.019     0.014   1.588   1.499   1.410
 O2   S1 #1      N1 #4      C9       32  18  43   1     0     -44.294     2.319   1.588   1.499   1.410
 O2   S1 #1      C1 #5      C2       32  18  37  37     0    -154.187    -0.430  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #5      C6       32  18  37  37     0      22.609    -0.729  -0.173  -0.965  -0.610
 N1   S1 #1      C1 #5      C2       43  18  37  37     0      91.601    -1.830   0.228  -1.741  -0.371
 N1   S1 #1      C1 #5      C6       43  18  37  37     0     -91.602    -1.830   0.228  -1.741  -0.371
 C1   S1 #1      N1 #4      C8       37  18  43   1     0     -69.344    -1.322  -1.139  -0.703   1.088
 C1   S1 #1      N1 #4      C9       37  18  43   1     0      69.344    -1.322  -1.139  -0.703   1.088
 C1   C2 #6      C3 #7      C4       37  37  37  37     0      -0.242     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0    -179.644     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.242     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H5       37  37  37   5     0     179.644     0.000   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -2.097     0.009   0.000   7.000   0.000
 C2   C1 #5      C6 #10     H6       37  37  37   5     0     177.303     0.016   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -1.579     0.005   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C7       37  37  37   1     0    -178.221     0.007   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       2.096     0.009   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       1.578     0.005   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5       37  37  37   5     0    -177.818     0.010   0.000   7.000   0.000
 C3   C4 #8      C7 #11     H71      37  37   1   5     0      88.306    -0.241   0.000  -0.420   0.391
 C3   C4 #8      C7 #11     H72      37  37   1   5     0    -151.193     0.086   0.000  -0.420   0.391
 C3   C4 #8      C7 #11     H73      37  37   1   5     0     -32.196     0.054   0.000  -0.420   0.391
 C4   C3 #7      C2 #6      H2       37  37  37   5     0     179.164     0.001   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       37  37  37   5     0    -179.164     0.001   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0     177.818     0.010   0.000   7.000   0.000
 C5   C4 #8      C7 #11     H71      37  37   1   5     0     -88.306    -0.241   0.000  -0.420   0.391
 C5   C4 #8      C7 #11     H72      37  37   1   5     0      32.195     0.054   0.000  -0.420   0.391
 C5   C4 #8      C7 #11     H73      37  37   1   5     0     151.193     0.086   0.000  -0.420   0.391
 C6   C1 #5      C2 #6      H2       37  37  37   5     0    -177.303     0.015   0.000   7.000   0.000
 C6   C5 #9      C4 #8      C7       37  37  37   1     0     178.221     0.007   0.000   7.000   0.000
 C7   C4 #8      C3 #7      H3        1  37  37   5     0       1.175     0.003   0.000   7.000   0.000
 C7   C4 #8      C5 #9      H5        1  37  37   5     0      -1.175     0.003   0.000   7.000   0.000
 C8   N1 #4      C9 #13     H91       1  43   1   5     0      62.772     0.001   0.000   0.000   0.150
 C8   N1 #4      C9 #13     H92       1  43   1   5     0    -174.851     0.003   0.000   0.000   0.150
 C8   N1 #4      C9 #13     H93       1  43   1   5     0     -56.987     0.001   0.000   0.000   0.150
 C9   N1 #4      C8 #12     H81       1  43   1   5     0     174.851     0.003   0.000   0.000   0.150
 C9   N1 #4      C8 #12     H82       1  43   1   5     0     -62.772     0.001   0.000   0.000   0.150
 C9   N1 #4      C8 #12     H83       1  43   1   5     0      56.987     0.001   0.000   0.000   0.150
 H2   C2 #6      C3 #7      H3        5  37  37   5     0      -0.238     0.000   0.000   7.000   0.000
 H5   C5 #9      C6 #10     H6        5  37  37   5     0       0.238     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -5.8074


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.833    21.331    47.413   -26.083   -39.245    -5.918

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #6      O1 #2       2.956    1.050    1.898   -0.848    8.078  3.955  0.064 
 C2 #6      O2 #3       3.854   -0.063    0.089   -0.152    6.220  3.955  0.064 
 C2 #6      N1 #4       3.538    0.036    0.366   -0.330    8.843  4.055  0.068 
 C3 #7      S1 #1       4.054   -0.133    0.154   -0.287  -13.172  4.100  0.133 
 C3 #7      O1 #2       4.333   -0.051    0.020   -0.071    7.387  3.955  0.064 
 C4 #8      S1 #1       4.577   -0.098    0.032   -0.130  -14.903  4.100  0.133 
 C4 #8      C1 #5       2.795    3.950    5.799   -1.849    0.113  4.193  0.068 
 C5 #9      S1 #1       4.054   -0.133    0.154   -0.287  -13.172  4.100  0.133 
 C5 #9      O2 #3       4.333   -0.051    0.020   -0.071    7.387  3.955  0.064 
 C5 #9      C2 #6       2.797    3.933    5.776   -1.844    1.968  4.193  0.068 
 C6 #10     O1 #2       3.854   -0.063    0.089   -0.152    6.220  3.955  0.064 
 C6 #10     O2 #3       2.956    1.050    1.898   -0.848    8.078  3.955  0.064 
 C6 #10     N1 #4       3.538    0.036    0.366   -0.330    8.843  4.055  0.068 
 C6 #10     C3 #7       2.797    3.933    5.776   -1.844    1.968  4.193  0.068 
 C7 #11     C1 #5       4.296   -0.060    0.034   -0.094   -0.099  4.075  0.067 
 C7 #11     C2 #6       3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C7 #11     C6 #10      3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C8 #12     O1 #2       2.998    0.505    1.142   -0.637  -18.890  3.795  0.069 
 C8 #12     O2 #3       3.897   -0.067    0.049   -0.116  -14.589  3.795  0.069 
 C8 #12     C1 #5       3.289    0.338    0.872   -0.535   -0.239  4.075  0.067 
 C8 #12     C2 #6       3.541    0.045    0.377   -0.332   -4.935  4.075  0.067 
 C8 #12     C3 #7       4.664   -0.043    0.011   -0.055   -3.759  4.075  0.067 
 C8 #12     C6 #10      4.302   -0.060    0.033   -0.093   -4.072  4.075  0.067 
 C9 #13     O1 #2       3.897   -0.067    0.049   -0.116  -14.589  3.795  0.069 
 C9 #13     O2 #3       2.998    0.505    1.142   -0.637  -18.890  3.795  0.069 
 C9 #13     C1 #5       3.289    0.338    0.872   -0.535   -0.239  4.075  0.067 
 C9 #13     C2 #6       4.302   -0.060    0.033   -0.093   -4.072  4.075  0.067 
 C9 #13     C5 #9       4.663   -0.043    0.011   -0.055   -3.759  4.075  0.067 
 C9 #13     C6 #10      3.541    0.045    0.377   -0.332   -4.935  4.075  0.067 
 H2 #14     S1 #1       2.901    0.348    0.824   -0.475   18.317  3.643  0.054 
 H2 #14     O1 #2       2.587    0.386    0.767   -0.381  -12.277  3.368  0.034 
 H2 #14     N1 #4       3.604   -0.029    0.026   -0.055  -11.579  3.563  0.030 
 H2 #14     C4 #8       3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H2 #14     C5 #9       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #14     C6 #10      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H2 #14     C8 #12      3.321   -0.018    0.077   -0.095    5.256  3.599  0.028 
 H3 #15     C1 #5       3.396   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H3 #15     C5 #9       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H3 #15     C6 #10      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H3 #15     C7 #11      2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H3 #15     H2 #14      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H5 #16     C1 #5       3.396   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H5 #16     C2 #6       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #16     C3 #7       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H5 #16     C7 #11      2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H6 #17     S1 #1       2.901    0.348    0.824   -0.475   18.317  3.643  0.054 
 H6 #17     O2 #3       2.587    0.386    0.767   -0.381  -12.277  3.368  0.034 
 H6 #17     N1 #4       3.604   -0.029    0.026   -0.055  -11.579  3.563  0.030 
 H6 #17     C2 #6       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H6 #17     C3 #7       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H6 #17     C4 #8       3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H6 #17     C9 #13      3.321   -0.018    0.077   -0.095    5.256  3.599  0.028 
 H6 #17     H5 #16      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H71 #18    C3 #7       3.019    0.159    0.375   -0.216    0.000  3.793  0.025 
 H71 #18    C5 #9       3.019    0.159    0.375   -0.216    0.000  3.793  0.025 
 H71 #18    H3 #15      3.133   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H71 #18    H5 #16      3.133   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H72 #19    C3 #7       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H72 #19    C5 #9       2.677    0.795    1.261   -0.467    0.000  3.793  0.025 
 H72 #19    C6 #10      4.051   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H72 #19    H5 #16      2.490    0.049    0.184   -0.136    0.000  2.970  0.022 
 H73 #20    C2 #6       4.051   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H73 #20    C3 #7       2.677    0.795    1.261   -0.467    0.000  3.793  0.025 
 H73 #20    C5 #9       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H73 #20    H3 #15      2.490    0.049    0.184   -0.136    0.000  2.970  0.022 
 H81 #21    S1 #1       2.850    0.465    0.998   -0.533    0.000  3.643  0.054 
 H81 #21    O1 #2       2.576    0.411    0.803   -0.392    0.000  3.368  0.034 
 H81 #21    C1 #5       3.569   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H81 #21    C2 #6       3.563   -0.020    0.054   -0.074    0.000  3.793  0.025 
 H81 #21    C9 #13      3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H81 #21    H2 #14      3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H82 #22    S1 #1       3.102    0.080    0.389   -0.309    0.000  3.643  0.054 
 H82 #22    O1 #2       3.504   -0.032    0.021   -0.053    0.000  3.368  0.034 
 H82 #22    C1 #5       3.050    0.133    0.336   -0.202    0.000  3.793  0.025 
 H82 #22    C2 #6       3.063    0.123    0.320   -0.197    0.000  3.793  0.025 
 H82 #22    C3 #7       3.953   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H82 #22    C6 #10      3.963   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H82 #22    C9 #13      2.756    0.329    0.645   -0.316    0.000  3.599  0.028 
 H82 #22    H2 #14      2.982   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H83 #23    S1 #1       3.629   -0.054    0.057   -0.111    0.000  3.643  0.054 
 H83 #23    C9 #13      2.689    0.460    0.831   -0.371    0.000  3.599  0.028 
 H91 #24    S1 #1       3.102    0.080    0.389   -0.309    0.000  3.643  0.054 
 H91 #24    O2 #3       3.504   -0.032    0.021   -0.053    0.000  3.368  0.034 
 H91 #24    C1 #5       3.050    0.133    0.336   -0.202    0.000  3.793  0.025 
 H91 #24    C2 #6       3.963   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H91 #24    C5 #9       3.953   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H91 #24    C6 #10      3.063    0.123    0.320   -0.197    0.000  3.793  0.025 
 H91 #24    C8 #12      2.756    0.329    0.645   -0.316    0.000  3.599  0.028 
 H91 #24    H6 #17      2.982   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H91 #24    H82 #22     2.604    0.008    0.110   -0.102    0.000  2.970  0.022 
 H91 #24    H83 #23     3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H92 #25    S1 #1       2.850    0.465    0.998   -0.533    0.000  3.643  0.054 
 H92 #25    O2 #3       2.576    0.411    0.803   -0.392    0.000  3.368  0.034 
 H92 #25    C1 #5       3.569   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H92 #25    C6 #10      3.563   -0.020    0.054   -0.074    0.000  3.793  0.025 
 H92 #25    C8 #12      3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H92 #25    H6 #17      3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H93 #26    S1 #1       3.629   -0.054    0.057   -0.111    0.000  3.643  0.054 
 H93 #26    C8 #12      2.689    0.460    0.831   -0.371    0.000  3.599  0.028 
 H93 #26    H82 #22     3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H93 #26    H83 #23     2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GETFIU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         3    C3 #3         2    C4 #4         2
 C5 #5         2    C6 #6         2    N1 #7        53    N2 #8        47
 N3 #9        45    N4 #10       45    O1 #11        7    O2 #12       32
 O3 #13       32    O4 #14       32    O5 #15       32    H1 #16        5
 H2 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=OR   C2 #2       C=N    C3 #3       C=C    C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    N1 #7       =N=    N2 #8       NAZT
 N3 #9       NO2    N4 #10      NO2    O1 #11      O=CR   O2 #12      O2N 
 O3 #13      O2N    O4 #14      O2N    O5 #15      O2N    H1 #16      HC  
 H2 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.556    C2 #2     -0.001    C3 #3     -0.136    C4 #4      0.204
 C5 #5     -0.150    C6 #6      0.219    N1 #7      0.357    N2 #8     -0.370
 N3 #9      0.836    N4 #10     0.836    O1 #11    -0.570    O2 #12    -0.520
 O3 #13    -0.520    O4 #14    -0.520    O5 #15    -0.520    H1 #16     0.150
 H2 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    N2 #8      0.000
 N3 #9      0.000    N4 #10     0.000    O1 #11     0.000    O2 #12     0.000
 O3 #13     0.000    O4 #14     0.000    O5 #15     0.000    H1 #16     0.000
 H2 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.71721
 
 Bond Stretching          1.11682
 Angle Bending           12.39164
 Out-of-Plane Bending     0.12262
 Stretch-Bend             0.73548
 Bond Torsion
     Rotatable Bonds      5.57787
     Ring Bonds           1.10019
     Total Torsion        6.67806
 Nonbonded
     vdW Repulsion       42.63868
     vdW Attraction     -20.78439
     Net vdW             21.85429
 Electrostatic          -16.18169
 
     RMS gradient =  3.08E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3    3     1      1.493    1.489    0.004     0.006     4.418
 C1 #1      C6 #6          3    2     1      1.467    1.468   -0.001     0.000     4.565
 C1 #1      O1 #11         3    7     0      1.216    1.222   -0.006     0.038    12.950
 C2 #2      C3 #3          3    2     1      1.473    1.468    0.005     0.009     4.565
 C2 #2      N1 #7          3   53     0      1.315    1.320   -0.005     0.013     7.637
 C3 #3      C4 #4          2    2     0      1.345    1.333    0.012     0.101     9.505
 C3 #3      H1 #16         2    5     0      1.087    1.083    0.004     0.006     5.170
 C4 #4      C5 #5          2    2     1      1.455    1.430    0.025     0.234     5.310
 C4 #4      N3 #9          2   45     0      1.474    1.430    0.044     0.591     4.725
 C5 #5      C6 #6          2    2     0      1.342    1.333    0.009     0.059     9.505
 C5 #5      H2 #17         2    5     0      1.090    1.083    0.007     0.016     5.170
 C6 #6      N4 #10         2   45     0      1.431    1.430    0.001     0.001     4.725
 N1 #7      N2 #8         53   47     0      1.140    1.140    0.000     0.000    12.192
 N3 #9      O2 #12        45   32     0      1.237    1.233    0.004     0.013     9.420
 N3 #9      O3 #13        45   32     0      1.237    1.233    0.004     0.011     9.420
 N4 #10     O4 #14        45   32     0      1.238    1.233    0.005     0.015     9.420
 N4 #10     O5 #15        45   32     0      1.235    1.233    0.002     0.003     9.420

      TOTAL BOND STRAIN ENERGY =     1.1168


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     3    3    2    2     114.070    113.239      0.831      0.014      0.957
 C2   C1 #1      O1     3    3    7    1     119.762    117.024      2.738      0.148      0.919
 C6   C1 #1      O1     2    3    7    1     126.121    122.623      3.498      0.245      0.936
 C1   C2 #2      C3     3    3    2    2     122.255    113.239      9.016      1.598      0.957
 C1   C2 #2      N1     3    3   53    1     116.836    109.169      7.667      1.427      1.170
 C3   C2 #2      N1     2    3   53    1     120.909    114.032      6.877      1.068      1.082
 C2   C3 #3      C4     3    2    2    1     116.877    111.297      5.580      0.357      0.545
 C2   C3 #3      H1     3    2    5    1     118.454    117.291      1.163      0.014      0.487
 C4   C3 #3      H1     2    2    5    0     124.669    121.004      3.665      0.154      0.535
 C3   C4 #4      C5     2    2    2    1     123.162    121.550      1.612      0.042      0.747
 C3   C4 #4      N3     2    2   45    0     116.894    109.231      7.663      1.455      1.194
 C5   C4 #4      N3     2    2   45    1     119.938    113.984      5.954      0.791      1.062
 C4   C5 #5      C6     2    2    2    1     120.924    121.550     -0.626      0.006      0.747
 C4   C5 #5      H2     2    2    5    1     118.283    118.442     -0.159      0.000      0.463
 C6   C5 #5      H2     2    2    5    0     120.790    121.004     -0.214      0.001      0.535
 C1   C6 #6      C5     3    2    2    1     122.545    111.297     11.248      1.393      0.545
 C1   C6 #6      N4     3    2   45    1     119.213    112.401      6.812      1.044      1.077
 C5   C6 #6      N4     2    2   45    0     118.237    109.231      9.006      1.989      1.194
 C2   N1 #7      N2     3   53   47    0     177.774    180.000     -2.226      0.062      0.574
 C4   N3 #9      O2     2   45   32    0     118.262    118.082      0.180      0.001      1.294
 C4   N3 #9      O3     2   45   32    0     116.851    118.082     -1.231      0.043      1.294
 O2   N3 #9      O3    32   45   32    0     124.887    128.036     -3.149      0.326      1.467
 C6   N4 #10     O4     2   45   32    0     116.906    118.082     -1.176      0.040      1.294
 C6   N4 #10     O5     2   45   32    0     117.078    118.082     -1.004      0.029      1.294
 O4   N4 #10     O5    32   45   32    0     125.934    128.036     -2.102      0.144      1.467

     TOTAL ANGLE STRAIN ENERGY =    12.3916


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6     3    3    2    3     114.070      0.831      0.004      0.003      0.300
 C6   C1 #1      C2     2    3    3    3     114.070      0.831     -0.001     -0.001      0.300
 C2   C1 #1      O1     3    3    7    1     119.762      2.738      0.004     -0.003     -0.093
 O1   C1 #1      C2     7    3    3    1     119.762      2.738     -0.006     -0.038      0.866
 C6   C1 #1      O1     2    3    7    1     126.121      3.498     -0.001     -0.002      0.214
 O1   C1 #1      C6     7    3    2    1     126.121      3.498     -0.006     -0.044      0.794
 C1   C2 #2      C3     3    3    2    3     122.255      9.016      0.004      0.030      0.300
 C3   C2 #2      C1     2    3    3    3     122.255      9.016      0.005      0.035      0.300
 C1   C2 #2      N1     3    3   53    1     116.836      7.667      0.004      0.026      0.300
 N1   C2 #2      C1    53    3    3    1     116.836      7.667     -0.005     -0.028      0.300
 C3   C2 #2      N1     2    3   53    1     120.909      6.877      0.005      0.027      0.300
 N1   C2 #2      C3    53    3    2    1     120.909      6.877     -0.005     -0.025      0.300
 C2   C3 #3      C4     3    2    2    2     116.877      5.580      0.005      0.008      0.112
 C4   C3 #3      C2     2    2    3    2     116.877      5.580      0.012      0.027      0.155
 C2   C3 #3      H1     3    2    5    1     118.454      1.163      0.005      0.004      0.264
 H1   C3 #3      C2     5    2    3    1     118.454      1.163      0.004      0.002      0.156
 C4   C3 #3      H1     2    2    5    0     124.669      3.665      0.012      0.023      0.207
 H1   C3 #3      C4     5    2    2    0     124.669      3.665      0.004      0.006      0.157
 C3   C4 #4      C5     2    2    2    1     123.162      1.612      0.012      0.011      0.219
 C5   C4 #4      C3     2    2    2    1     123.162      1.612      0.025      0.026      0.250
 C3   C4 #4      N3     2    2   45    0     116.894      7.663      0.012      0.071      0.300
 N3   C4 #4      C3    45    2    2    0     116.894      7.663      0.044      0.251      0.300
 C5   C4 #4      N3     2    2   45    1     119.938      5.954      0.025      0.114      0.300
 N3   C4 #4      C5    45    2    2    1     119.938      5.954      0.044      0.195      0.300
 C4   C5 #5      C6     2    2    2    1     120.924     -0.626      0.025     -0.010      0.250
 C6   C5 #5      C4     2    2    2    1     120.924     -0.626      0.009     -0.003      0.219
 C4   C5 #5      H2     2    2    5    1     118.283     -0.159      0.025     -0.003      0.267
 H2   C5 #5      C4     5    2    2    1     118.283     -0.159      0.007      0.000      0.159
 C6   C5 #5      H2     2    2    5    0     120.790     -0.214      0.009     -0.001      0.207
 H2   C5 #5      C6     5    2    2    0     120.790     -0.214      0.007     -0.001      0.157
 C1   C6 #6      C5     3    2    2    2     122.545     11.248     -0.001     -0.004      0.112
 C5   C6 #6      C1     2    2    3    2     122.545     11.248      0.009      0.041      0.155
 C1   C6 #6      N4     3    2   45    1     119.213      6.812     -0.001     -0.006      0.300
 N4   C6 #6      C1    45    2    3    1     119.213      6.812      0.001      0.007      0.300
 C5   C6 #6      N4     2    2   45    0     118.237      9.006      0.009      0.064      0.300
 N4   C6 #6      C5    45    2    2    0     118.237      9.006      0.001      0.010      0.300
 C4   N3 #9      O2     2   45   32    0     118.262      0.180      0.044      0.006      0.300
 O2   N3 #9      C4    32   45    2    0     118.262      0.180      0.004      0.001      0.300
 C4   N3 #9      O3     2   45   32    0     116.851     -1.231      0.044     -0.040      0.300
 O3   N3 #9      C4    32   45    2    0     116.851     -1.231      0.004     -0.004      0.300
 O2   N3 #9      O3    32   45   32    0     124.887     -3.149      0.004     -0.011      0.300
 O3   N3 #9      O2    32   45   32    0     124.887     -3.149      0.004     -0.009      0.300
 C6   N4 #10     O4     2   45   32    0     116.906     -1.176      0.001     -0.001      0.300
 O4   N4 #10     C6    32   45    2    0     116.906     -1.176      0.005     -0.004      0.300
 C6   N4 #10     O5     2   45   32    0     117.078     -1.004      0.001     -0.001      0.300
 O5   N4 #10     C6    32   45    2    0     117.078     -1.004      0.002     -0.002      0.300
 O4   N4 #10     O5    32   45   32    0     125.934     -2.102      0.005     -0.007      0.300
 O5   N4 #10     O4    32   45   32    0     125.934     -2.102      0.002     -0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7355


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   O1 #11         3  3  2  7         2.028       0.012      0.130
 C2   C1   O1   C6 #6          3  3  7  2        -2.133       0.013      0.130
 C6   C1   O1   C2 #2          2  3  7  3         2.293       0.015      0.130
 C1   C2   C3   N1 #7          3  3  2 53        -0.190       0.000      0.130
 C1   C2   N1   C3 #3          3  3 53  2         0.180       0.000      0.130
 C3   C2   N1   C1 #1          2  3 53  3        -0.187       0.000      0.130
 C2   C3   C4   H1 #16         3  2  2  5         0.124       0.000      0.012
 C2   C3   H1   C4 #4          3  2  5  2        -0.126       0.000      0.012
 C4   C3   H1   C2 #2          2  2  5  3         0.135       0.000      0.012
 C3   C4   C5   N3 #9          2  2  2 45         0.820       0.000      0.020
 C3   C4   N3   C5 #5          2  2 45  2        -0.770       0.000      0.020
 C5   C4   N3   C3 #3          2  2 45  2         0.792       0.000      0.020
 C4   C5   C6   H2 #17         2  2  2  5         0.497       0.000      0.013
 C4   C5   H2   C6 #6          2  2  5  2        -0.484       0.000      0.013
 C6   C5   H2   C4 #4          2  2  5  2         0.496       0.000      0.013
 C1   C6   C5   N4 #10         3  2  2 45         0.735       0.000      0.020
 C1   C6   N4   C5 #5          3  2 45  2        -0.710       0.000      0.020
 C5   C6   N4   C1 #1          2  2 45  3         0.703       0.000      0.020
 C4   N3   O2   O3 #13         2 45 32 32         0.000       0.000      0.150
 C4   N3   O3   O2 #12         2 45 32 32         0.000       0.000      0.150
 O2   N3   O3   C4 #4         32 45 32  2         0.000       0.000      0.150
 C6   N4   O4   O5 #15         2 45 32 32        -2.766       0.025      0.150
 C6   N4   O5   O4 #14         2 45 32 32         2.770       0.025      0.150
 O4   N4   O5   C6 #6         32 45 32  2        -3.047       0.031      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1226


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        3   3   2   2     1      -2.469     0.005   0.000   2.500   0.000
 C1   C2 #2      C3 #3      H1        3   3   2   5     1     177.672     0.004   0.000   2.500   0.000
 C1   C6 #6      C5 #5      C4        3   2   2   2     0       1.325     0.006   0.000  12.000   0.000
 C1   C6 #6      C5 #5      H2        3   2   2   5     0    -179.253     0.002   0.000  12.000   0.000
 C1   C6 #6      N4 #10     O4        3   2  45  32     2     124.912     1.210   0.000   1.800   0.000
 C1   C6 #6      N4 #10     O5        3   2  45  32     2     -58.195     1.300   0.000   1.800   0.000
 C2   C1 #1      C6 #6      C5        3   3   2   2     1      -4.112     0.013   0.000   2.500   0.000
 C2   C1 #1      C6 #6      N4        3   3   2  45     1     176.730     0.008   0.000   2.500   0.000
 C2   C3 #3      C4 #4      C5        3   2   2   2     0      -0.715     0.002   0.000  12.000   0.000
 C2   C3 #3      C4 #4      N3        3   2   2  45     0    -179.795     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      C6        2   3   3   2     1       4.714     0.004   0.000   0.600   0.000
 C3   C2 #2      C1 #1      O1        2   3   3   7     1    -172.949     0.009   0.000   0.600   0.000
 C3   C4 #4      C5 #5      C6        2   2   2   2     1       1.354     0.971   0.094   1.621   0.877
 C3   C4 #4      C5 #5      H2        2   2   2   5     1    -178.082    -0.001   0.317   1.421  -0.870
 C3   C4 #4      N3 #9      O2        2   2  45  32     0      -4.392     0.013   0.000   2.212   0.000
 C3   C4 #4      N3 #9      O3        2   2  45  32     0     175.574     0.013   0.000   2.212   0.000
 C4   C3 #3      C2 #2      N1        2   2   3  53     1     177.752     0.004   0.000   2.500   0.000
 C4   C5 #5      C6 #6      N4        2   2   2  45     0    -179.509     0.001   0.000  12.000   0.000
 C5   C4 #4      C3 #3      H1        2   2   2   5     0     179.134     0.003   0.000  12.000   0.000
 C5   C4 #4      N3 #9      O2        2   2  45  32     2     176.496     0.007   0.000   1.800   0.000
 C5   C4 #4      N3 #9      O3        2   2  45  32     2      -3.538     0.007   0.000   1.800   0.000
 C5   C6 #6      C1 #1      O1        2   2   3   7     1     173.377     0.028   0.362   1.978   0.000
 C5   C6 #6      N4 #10     O4        2   2  45  32     0     -54.283     1.458   0.000   2.212   0.000
 C5   C6 #6      N4 #10     O5        2   2  45  32     0     122.610     1.570   0.000   2.212   0.000
 C6   C1 #1      C2 #2      N1        2   3   3  53     1    -175.499     0.004   0.000   0.600   0.000
 C6   C5 #5      C4 #4      N3        2   2   2  45     1    -179.592     0.000   0.000   1.800   0.000
 N1   C2 #2      C1 #1      O1       53   3   3   7     1       6.838     0.009   0.000   0.600   0.000
 N1   C2 #2      C3 #3      H1       53   3   2   5     1      -2.107     0.003   0.000   2.500   0.000
 N3   C4 #4      C3 #3      H1       45   2   2   5     0       0.054     0.000   0.000  12.000   0.000
 N3   C4 #4      C5 #5      H2       45   2   2   5     1       0.972     0.001   0.000   1.800   0.000
 N4   C6 #6      C1 #1      O1       45   2   3   7     1      -5.782     0.025   0.000   2.500   0.000
 N4   C6 #6      C5 #5      H2       45   2   2   5     0      -0.087     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.6781


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.250    21.854    42.639   -20.784   -16.182     5.578

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.880    2.252    3.553   -1.301    9.655  4.095  0.067 
 C5 #5      C2 #2       2.809    2.931    4.454   -1.523    0.013  4.095  0.067 
 C6 #6      C3 #3       2.881    2.917    4.443   -1.526   -2.521  4.193  0.068 
 N1 #7      C4 #4       3.608   -0.001    0.290   -0.290    4.962  4.055  0.068 
 N1 #7      C5 #5       4.123   -0.067    0.055   -0.122   -4.257  4.055  0.068 
 N1 #7      C6 #6       3.676   -0.026    0.231   -0.257    5.215  4.055  0.068 
 N2 #8      C1 #1       3.418    0.049    0.400   -0.350  -14.763  3.938  0.070 
 N2 #8      C3 #3       3.435    0.117    0.517   -0.400    3.586  4.055  0.068 
 N2 #8      C4 #4       4.689   -0.042    0.010   -0.052   -5.299  4.055  0.068 
 N3 #9      C1 #1       4.353   -0.057    0.024   -0.081   35.016  4.006  0.070 
 N3 #9      C2 #2       3.752   -0.055    0.160   -0.214   -0.055  4.006  0.070 
 N3 #9      C6 #6       3.768   -0.037    0.209   -0.246   11.927  4.115  0.069 
 N4 #10     C2 #2       3.810   -0.062    0.132   -0.194   -0.054  4.006  0.070 
 N4 #10     C3 #3       4.311   -0.064    0.038   -0.102   -8.628  4.115  0.069 
 N4 #10     C4 #4       3.736   -0.028    0.232   -0.260   11.236  4.115  0.069 
 O1 #11     C3 #3       3.686   -0.050    0.131   -0.181    5.152  3.916  0.061 
 O1 #11     C4 #4       4.090   -0.057    0.035   -0.092   -9.345  3.916  0.061 
 O1 #11     C5 #5       3.591   -0.034    0.180   -0.214    5.849  3.916  0.061 
 O1 #11     N1 #7       2.696    1.649    2.763   -1.114  -18.432  3.717  0.070 
 O1 #11     N2 #8       3.435   -0.046    0.188   -0.234   20.095  3.717  0.070 
 O1 #11     N4 #10      2.897    0.855    1.641   -0.786  -40.258  3.805  0.067 
 O2 #12     C2 #2       4.144   -0.057    0.024   -0.080    0.041  3.823  0.068 
 O2 #12     C3 #3       2.672    3.295    4.909   -1.614    6.452  3.955  0.064 
 O2 #12     C5 #5       3.645   -0.040    0.180   -0.219    5.258  3.955  0.064 
 O3 #13     C3 #3       3.503    0.007    0.290   -0.284    4.943  3.955  0.064 
 O3 #13     C5 #5       2.764    2.317    3.618   -1.301    6.903  3.955  0.064 
 O3 #13     C6 #6       4.106   -0.061    0.040   -0.101   -9.092  3.955  0.064 
 O4 #14     C1 #1       3.436   -0.016    0.258   -0.274  -20.642  3.823  0.068 
 O4 #14     C4 #4       4.224   -0.056    0.028   -0.084   -8.259  3.955  0.064 
 O4 #14     C5 #5       2.827    1.805    2.932   -1.127    6.752  3.955  0.064 
 O4 #14     O1 #11      3.820   -0.065    0.030   -0.095   25.431  3.559  0.076 
 O5 #15     C1 #1       2.951    0.715    1.447   -0.732  -23.981  3.823  0.068 
 O5 #15     C2 #2       4.319   -0.047    0.014   -0.061    0.040  3.823  0.068 
 O5 #15     C5 #5       3.305    0.160    0.574   -0.414    5.791  3.955  0.064 
 O5 #15     O1 #11      3.031    0.111    0.542   -0.431   31.945  3.559  0.076 
 H1 #16     C1 #1       3.563   -0.027    0.035   -0.062    5.745  3.633  0.027 
 H1 #16     C5 #5       3.475   -0.013    0.074   -0.087   -1.590  3.793  0.025 
 H1 #16     C6 #6       3.968   -0.023    0.014   -0.037    2.713  3.793  0.025 
 H1 #16     N1 #7       2.672    0.463    0.845   -0.383    4.893  3.563  0.030 
 H1 #16     N2 #8       3.421   -0.028    0.050   -0.077   -5.309  3.563  0.030 
 H1 #16     N3 #9       2.663    0.645    1.083   -0.438   11.504  3.667  0.028 
 H1 #16     O2 #12      2.403    0.986    1.597   -0.611  -10.560  3.368  0.034 
 H2 #17     C1 #1       3.457   -0.024    0.051   -0.076    5.918  3.633  0.027 
 H2 #17     C2 #2       3.898   -0.024    0.011   -0.035   -0.013  3.633  0.027 
 H2 #17     C3 #3       3.418   -0.007    0.090   -0.097   -1.461  3.793  0.025 
 H2 #17     N3 #9       2.726    0.485    0.863   -0.378   11.246  3.667  0.028 
 H2 #17     N4 #10      2.598    0.860    1.374   -0.514   11.789  3.667  0.028 
 H2 #17     O3 #13      2.440    0.824    1.377   -0.553  -10.401  3.368  0.034 
 H2 #17     O4 #14      2.691    0.209    0.505   -0.296   -9.450  3.368  0.034 
 H2 #17     O5 #15      3.532   -0.032    0.019   -0.050   -7.231  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GETFOA

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    N1 #7        61    N2 #8        42
 N3 #9        45    N4 #10       45    O1 #11       35    O2 #12       32
 O3 #13       32    O4 #14       32    O5 #15       32    CL1 #16      12
 H1 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     N1 #7       NR%    N2 #8       NSP 
 N3 #9       NO2    N4 #10      NO2    O1 #11      OM2    O2 #12      O2N 
 O3 #13      O2N    O4 #14      O2N    O5 #15      O2N    CL1 #16     CL  
 H1 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.171    C2 #2      0.138    C3 #3     -0.150    C4 #4      0.133
 C5 #5      0.177    C6 #6      0.133    N1 #7      1.354    N2 #8     -0.492
 N3 #9      0.907    N4 #10     0.907    O1 #11    -0.829    O2 #12    -0.520
 O3 #13    -0.520    O4 #14    -0.520    O5 #15    -0.520    CL1 #16   -0.177
 H1 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      1.000    N2 #8      0.000
 N3 #9      0.000    N4 #10     0.000    O1 #11    -1.000    O2 #12     0.000
 O3 #13     0.000    O4 #14     0.000    O5 #15     0.000    CL1 #16    0.000
 H1 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     35.62475
 
 Bond Stretching          3.08198
 Angle Bending           11.34465
 Out-of-Plane Bending     0.45163
 Stretch-Bend             0.71622
 Bond Torsion
     Rotatable Bonds     13.58728
     Ring Bonds           0.02586
     Total Torsion       13.61314
 Nonbonded
     vdW Repulsion       56.39015
     vdW Attraction     -28.20525
     Net vdW             28.18490
 Electrostatic          -21.76777
 
     RMS gradient =  3.10E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.399    1.374    0.025     0.239     5.573
 C1 #1      C6 #6         37   37     0      1.432    1.374    0.058     1.185     5.573
 C1 #1      O1 #11        37   35     0      1.269    1.262    0.007     0.029     9.767
 C2 #2      C3 #3         37   37     0      1.398    1.374    0.024     0.213     5.573
 C2 #2      N1 #7         37   61     0      1.401    1.385    0.016     0.101     5.724
 C3 #3      C4 #4         37   37     0      1.402    1.374    0.028     0.291     5.573
 C3 #3      H1 #17        37    5     0      1.089    1.084    0.005     0.009     5.306
 C4 #4      C5 #5         37   37     0      1.395    1.374    0.021     0.162     5.573
 C4 #4      N3 #9         37   45     0      1.446    1.431    0.015     0.069     4.705
 C5 #5      C6 #6         37   37     0      1.407    1.374    0.033     0.408     5.573
 C5 #5      CL1 #16       37   12     0      1.732    1.721    0.011     0.029     3.378
 C6 #6      N4 #10        37   45     0      1.459    1.431    0.028     0.247     4.705
 N1 #7      N2 #8         61   42     0      1.092    1.087    0.005     0.026    16.223
 N3 #9      O2 #12        45   32     0      1.236    1.233    0.003     0.008     9.420
 N3 #9      O3 #13        45   32     0      1.235    1.233    0.002     0.002     9.420
 N4 #10     O4 #14        45   32     0      1.240    1.233    0.007     0.032     9.420
 N4 #10     O5 #15        45   32     0      1.240    1.233    0.007     0.031     9.420

      TOTAL BOND STRAIN ENERGY =     3.0820


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     115.048    119.977     -4.929      0.368      0.669
 C2   C1 #1      O1    37   37   35    0     118.598    131.858    -13.260      4.060      0.964
 C6   C1 #1      O1    37   37   35    0     126.353    131.858     -5.505      0.665      0.964
 C1   C2 #2      C3    37   37   37    0     123.627    119.977      3.650      0.190      0.669
 C1   C2 #2      N1    37   37   61    0     116.197    115.515      0.682      0.011      1.072
 C3   C2 #2      N1    37   37   61    0     120.176    115.515      4.661      0.494      1.072
 C2   C3 #3      C4    37   37   37    0     118.073    119.977     -1.904      0.054      0.669
 C2   C3 #3      H1    37   37    5    0     121.438    120.571      0.867      0.009      0.563
 C4   C3 #3      H1    37   37    5    0     120.489    120.571     -0.082      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     122.631    119.977      2.654      0.101      0.669
 C3   C4 #4      N3    37   37   45    0     116.760    112.337      4.423      0.463      1.114
 C5   C4 #4      N3    37   37   45    0     120.608    112.337      8.271      1.574      1.114
 C4   C5 #5      C6    37   37   37    0     116.639    119.977     -3.338      0.167      0.669
 C4   C5 #5      CL1   37   37   12    0     121.077    118.495      2.582      0.136      0.950
 C6   C5 #5      CL1   37   37   12    0     122.270    118.495      3.775      0.289      0.950
 C1   C6 #6      C5    37   37   37    0     123.978    119.977      4.001      0.228      0.669
 C1   C6 #6      N4    37   37   45    0     118.856    112.337      6.519      0.991      1.114
 C5   C6 #6      N4    37   37   45    0     117.166    112.337      4.829      0.550      1.114
 C2   N1 #7      N2    37   61   42    0     172.561    180.000     -7.439      0.649      0.536
 C4   N3 #9      O2    37   45   32    0     116.237    117.857     -1.620      0.075      1.298
 C4   N3 #9      O3    37   45   32    0     117.021    117.857     -0.836      0.020      1.298
 O2   N3 #9      O3    32   45   32    0     126.519    128.036     -1.517      0.075      1.467
 C6   N4 #10     O4    37   45   32    0     116.759    117.857     -1.098      0.035      1.298
 C6   N4 #10     O5    37   45   32    0     116.759    117.857     -1.098      0.035      1.298
 O4   N4 #10     O5    32   45   32    0     126.247    128.036     -1.789      0.104      1.467

     TOTAL ANGLE STRAIN ENERGY =    11.3446


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     115.048     -4.929      0.025      0.127     -0.411
 C6   C1 #1      C2    37   37   37    0     115.048     -4.929      0.058      0.293     -0.411
 C2   C1 #1      O1    37   37   35    0     118.598    -13.260      0.025     -0.250      0.300
 O1   C1 #1      C2    35   37   37    0     118.598    -13.260      0.007     -0.065      0.300
 C6   C1 #1      O1    37   37   35    0     126.353     -5.505      0.058     -0.239      0.300
 O1   C1 #1      C6    35   37   37    0     126.353     -5.505      0.007     -0.027      0.300
 C1   C2 #2      C3    37   37   37    0     123.627      3.650      0.025     -0.094     -0.411
 C3   C2 #2      C1    37   37   37    0     123.627      3.650      0.024     -0.089     -0.411
 C1   C2 #2      N1    37   37   61    0     116.197      0.682      0.025      0.013      0.300
 N1   C2 #2      C1    61   37   37    0     116.197      0.682      0.016      0.008      0.300
 C3   C2 #2      N1    37   37   61    0     120.176      4.661      0.024      0.083      0.300
 N1   C2 #2      C3    61   37   37    0     120.176      4.661      0.016      0.056      0.300
 C2   C3 #3      C4    37   37   37    0     118.073     -1.904      0.024      0.046     -0.411
 C4   C3 #3      C2    37   37   37    0     118.073     -1.904      0.028      0.054     -0.411
 C2   C3 #3      H1    37   37    5    0     121.438      0.867      0.024      0.013      0.250
 H1   C3 #3      C2     5   37   37    0     121.438      0.867      0.005      0.003      0.279
 C4   C3 #3      H1    37   37    5    0     120.489     -0.082      0.028     -0.001      0.250
 H1   C3 #3      C4     5   37   37    0     120.489     -0.082      0.005      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     122.631      2.654      0.028     -0.076     -0.411
 C5   C4 #4      C3    37   37   37    0     122.631      2.654      0.021     -0.056     -0.411
 C3   C4 #4      N3    37   37   45    0     116.760      4.423      0.028      0.092      0.300
 N3   C4 #4      C3    45   37   37    0     116.760      4.423      0.015      0.048      0.300
 C5   C4 #4      N3    37   37   45    0     120.608      8.271      0.021      0.128      0.300
 N3   C4 #4      C5    45   37   37    0     120.608      8.271      0.015      0.090      0.300
 C4   C5 #5      C6    37   37   37    0     116.639     -3.338      0.021      0.071     -0.411
 C6   C5 #5      C4    37   37   37    0     116.639     -3.338      0.033      0.114     -0.411
 C4   C5 #5      CL1   37   37   12    0     121.077      2.582      0.021      0.040      0.300
 CL1  C5 #5      C4    12   37   37    0     121.077      2.582      0.011      0.036      0.500
 C6   C5 #5      CL1   37   37   12    0     122.270      3.775      0.033      0.094      0.300
 CL1  C5 #5      C6    12   37   37    0     122.270      3.775      0.011      0.053      0.500
 C1   C6 #6      C5    37   37   37    0     123.978      4.001      0.058     -0.238     -0.411
 C5   C6 #6      C1    37   37   37    0     123.978      4.001      0.033     -0.136     -0.411
 C1   C6 #6      N4    37   37   45    0     118.856      6.519      0.058      0.283      0.300
 N4   C6 #6      C1    45   37   37    0     118.856      6.519      0.028      0.136      0.300
 C5   C6 #6      N4    37   37   45    0     117.166      4.829      0.033      0.120      0.300
 N4   C6 #6      C5    45   37   37    0     117.166      4.829      0.028      0.101      0.300
 C4   N3 #9      O2    37   45   32    0     116.237     -1.620      0.015     -0.018      0.300
 O2   N3 #9      C4    32   45   37    0     116.237     -1.620      0.003     -0.004      0.300
 C4   N3 #9      O3    37   45   32    0     117.021     -0.836      0.015     -0.009      0.300
 O3   N3 #9      C4    32   45   37    0     117.021     -0.836      0.002     -0.001      0.300
 O2   N3 #9      O3    32   45   32    0     126.519     -1.517      0.003     -0.004      0.300
 O3   N3 #9      O2    32   45   32    0     126.519     -1.517      0.002     -0.002      0.300
 C6   N4 #10     O4    37   45   32    0     116.759     -1.098      0.028     -0.023      0.300
 O4   N4 #10     C6    32   45   37    0     116.759     -1.098      0.007     -0.006      0.300
 C6   N4 #10     O5    37   45   32    0     116.759     -1.098      0.028     -0.023      0.300
 O5   N4 #10     C6    32   45   37    0     116.759     -1.098      0.007     -0.006      0.300
 O4   N4 #10     O5    32   45   32    0     126.247     -1.789      0.007     -0.009      0.300
 O5   N4 #10     O4    32   45   32    0     126.247     -1.789      0.007     -0.009      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7162


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   O1 #11        37 37 37 35        -0.130       0.000      0.035
 C2   C1   O1   C6 #6         37 37 35 37         0.134       0.000      0.035
 C6   C1   O1   C2 #2         37 37 35 37        -0.147       0.000      0.035
 C1   C2   C3   N1 #7         37 37 37 61         0.000       0.000      0.035
 C1   C2   N1   C3 #3         37 37 61 37         0.000       0.000      0.035
 C3   C2   N1   C1 #1         37 37 61 37         0.000       0.000      0.035
 C2   C3   C4   H1 #17        37 37 37  5         0.082       0.000      0.015
 C2   C3   H1   C4 #4         37 37  5 37        -0.085       0.000      0.015
 C4   C3   H1   C2 #2         37 37  5 37         0.084       0.000      0.015
 C3   C4   C5   N3 #9         37 37 37 45         0.330       0.000      0.035
 C3   C4   N3   C5 #5         37 37 45 37        -0.312       0.000      0.035
 C5   C4   N3   C3 #3         37 37 45 37         0.323       0.000      0.035
 C4   C5   C6   CL1 #16       37 37 37 12         1.130       0.001      0.035
 C4   C5   CL1  C6 #6         37 37 12 37        -1.179       0.001      0.035
 C6   C5   CL1  C4 #4         37 37 12 37         1.194       0.001      0.035
 C1   C6   C5   N4 #10        37 37 37 45        -0.230       0.000      0.035
 C1   C6   N4   C5 #5         37 37 45 37         0.217       0.000      0.035
 C5   C6   N4   C1 #1         37 37 45 37        -0.214       0.000      0.035
 C4   N3   O2   O3 #13        37 45 32 32         4.510       0.067      0.150
 C4   N3   O3   O2 #12        37 45 32 32        -4.541       0.068      0.150
 O2   N3   O3   C4 #4         32 45 32 37         5.035       0.083      0.150
 C6   N4   O4   O5 #15        37 45 32 32         4.656       0.071      0.150
 C6   N4   O5   O4 #14        37 45 32 32        -4.656       0.071      0.150
 O4   N4   O5   C6 #6         32 45 32 37         5.157       0.087      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.4516


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -0.054     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H1       37  37  37   5     0    -179.958     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.268     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      CL1      37  37  37  12     0     178.395     0.005   0.000   7.000   0.000
 C1   C6 #6      N4 #10     O4       37  37  45  32     0     -92.178     1.797   0.000   1.800   0.000
 C1   C6 #6      N4 #10     O5       37  37  45  32     0      93.039     1.795   0.000   1.800   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -0.185     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      N4       37  37  37  45     0     179.552     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.452     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N3       37  37  37  45     0     179.918     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.352     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      O1       37  37  37  35     0    -179.797     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.597     0.001   0.000   7.000   0.000
 C3   C4 #4      C5 #5      CL1      37  37  37  12     0    -178.083     0.008   0.000   7.000   0.000
 C3   C4 #4      N3 #9      O2       37  37  45  32     0      67.987     1.547   0.000   1.800   0.000
 C3   C4 #4      N3 #9      O3       37  37  45  32     0    -106.949     1.647   0.000   1.800   0.000
 C4   C3 #3      C2 #2      N1       37  37  37  61     0     179.909     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      N4       37  37  37  45     0     179.990     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H1       37  37  37   5     0     179.452     0.001   0.000   7.000   0.000
 C5   C4 #4      N3 #9      O2       37  37  45  32     0    -111.651     1.555   0.000   1.800   0.000
 C5   C4 #4      N3 #9      O3       37  37  45  32     0      73.413     1.653   0.000   1.800   0.000
 C5   C6 #6      C1 #1      O1       37  37  37  35     0     179.976     0.000   0.000   7.000   0.000
 C5   C6 #6      N4 #10     O4       37  37  45  32     0      87.578     1.797   0.000   1.800   0.000
 C5   C6 #6      N4 #10     O5       37  37  45  32     0     -87.206     1.796   0.000   1.800   0.000
 C6   C1 #1      C2 #2      N1       37  37  37  61     0    -179.613     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      N3       37  37  37  45     0    -179.786     0.000   0.000   7.000   0.000
 N1   C2 #2      C1 #1      O1       61  37  37  35     0       0.239     0.000   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H1       61  37  37   5     0       0.006     0.000   0.000   7.000   0.000
 N3   C4 #4      C3 #3      H1       45  37  37   5     0      -0.178     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      CL1      45  37  37  12     0       1.533     0.005   0.000   7.000   0.000
 N4   C6 #6      C1 #1      O1       45  37  37  35     0      -0.286     0.000   0.000   7.000   0.000
 N4   C6 #6      C5 #5      CL1      45  37  37  12     0      -1.347     0.004   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    13.6131


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    20.004    28.185    56.390   -28.205   -21.768    13.587

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.833    3.466    5.166   -1.700   -1.965  4.193  0.068 
 C5 #5      C2 #2       2.812    3.730    5.511   -1.781    2.126  4.193  0.068 
 C6 #6      C3 #3       2.782    4.135    6.040   -1.905   -1.754  4.193  0.068 
 N1 #7      C4 #4       3.690   -0.045    0.164   -0.209   11.992  3.975  0.064 
 N1 #7      C5 #5       4.213   -0.057    0.030   -0.088   18.669  3.975  0.064 
 N1 #7      C6 #6       3.661   -0.039    0.180   -0.220   12.085  3.975  0.064 
 N2 #8      C1 #1       3.401    0.153    0.579   -0.426    6.071  4.055  0.068 
 N2 #8      C3 #3       3.360    0.204    0.665   -0.461    5.390  4.055  0.068 
 N3 #9      C1 #1       4.277   -0.065    0.042   -0.107  -11.902  4.115  0.069 
 N3 #9      C2 #2       3.703   -0.018    0.258   -0.275    8.305  4.115  0.069 
 N3 #9      C6 #6       3.726   -0.025    0.239   -0.265    7.956  4.115  0.069 
 N4 #10     C2 #2       3.731   -0.027    0.236   -0.262    8.245  4.115  0.069 
 N4 #10     C3 #3       4.241   -0.067    0.047   -0.114  -10.529  4.115  0.069 
 N4 #10     C4 #4       3.709   -0.020    0.253   -0.273    7.993  4.115  0.069 
 O1 #11     C3 #3       3.594    0.131    0.558   -0.427    8.499  4.251  0.072 
 O1 #11     C4 #4       4.100   -0.068    0.113   -0.182   -8.823  4.251  0.072 
 O1 #11     C5 #5       3.689    0.051    0.412   -0.361   -9.774  4.251  0.072 
 O1 #11     N1 #7       2.629    4.967    7.107   -2.140 -104.366  4.049  0.066 
 O1 #11     N2 #8       3.397    0.240    0.739   -0.498   39.298  4.122  0.071 
 O1 #11     N4 #10      2.899    2.825    4.364   -1.539  -63.505  4.178  0.073 
 O2 #12     C2 #2       4.240   -0.055    0.026   -0.082   -5.555  3.955  0.064 
 O2 #12     C3 #3       2.939    1.131    2.010   -0.880    6.499  3.955  0.064 
 O2 #12     C5 #5       3.310    0.154    0.563   -0.410   -6.823  3.955  0.064 
 O2 #12     C6 #6       4.496   -0.043    0.012   -0.055   -5.052  3.955  0.064 
 O3 #13     C2 #2       4.467   -0.045    0.013   -0.058   -5.275  3.955  0.064 
 O3 #13     C3 #3       3.246    0.237    0.702   -0.465    5.894  3.955  0.064 
 O3 #13     C5 #5       3.046    0.697    1.397   -0.700   -7.405  3.955  0.064 
 O3 #13     C6 #6       4.324   -0.051    0.020   -0.072   -5.250  3.955  0.064 
 O4 #14     C1 #1       3.199    0.314    0.824   -0.510    6.816  3.955  0.064 
 O4 #14     C2 #2       4.415   -0.047    0.015   -0.063   -5.337  3.955  0.064 
 O4 #14     C4 #4       4.368   -0.049    0.018   -0.067   -5.198  3.955  0.064 
 O4 #14     C5 #5       3.122    0.478    1.075   -0.597   -7.226  3.955  0.064 
 O4 #14     O1 #11      3.458    0.076    0.435   -0.359   40.802  4.030  0.066 
 O5 #15     C1 #1       3.206    0.303    0.806   -0.503    6.802  3.955  0.064 
 O5 #15     C2 #2       4.424   -0.047    0.015   -0.062   -5.326  3.955  0.064 
 O5 #15     C4 #4       4.366   -0.049    0.018   -0.067   -5.201  3.955  0.064 
 O5 #15     C5 #5       3.119    0.485    1.086   -0.600   -7.233  3.955  0.064 
 O5 #15     O1 #11      3.467    0.069    0.423   -0.354   40.707  4.030  0.066 
 CL1 #16    C1 #1       4.103   -0.136    0.154   -0.290    1.815  4.142  0.136 
 CL1 #16    C2 #2       4.544   -0.108    0.041   -0.149   -1.766  4.142  0.136 
 CL1 #16    C3 #3       4.045   -0.134    0.184   -0.319    1.615  4.142  0.136 
 CL1 #16    N3 #9       3.034    2.293    4.148   -1.855  -12.963  4.059  0.141 
 CL1 #16    N4 #10      3.003    2.622    4.607   -1.984  -13.098  4.059  0.141 
 CL1 #16    O2 #12      3.787   -0.132    0.188   -0.319    7.965  3.888  0.135 
 CL1 #16    O3 #13      3.256    0.315    1.168   -0.853    9.245  3.888  0.135 
 CL1 #16    O4 #14      3.403    0.057    0.698   -0.640    8.850  3.888  0.135 
 CL1 #16    O5 #15      3.420    0.038    0.659   -0.621    8.808  3.888  0.135 
 H1 #17     C1 #1       3.449   -0.011    0.081   -0.091   -1.826  3.793  0.025 
 H1 #17     C5 #5       3.433   -0.009    0.085   -0.094    1.898  3.793  0.025 
 H1 #17     C6 #6       3.871   -0.024    0.019   -0.043    1.690  3.793  0.025 
 H1 #17     N1 #7       2.685    0.253    0.562   -0.309   18.498  3.409  0.033 
 H1 #17     N2 #8       3.350   -0.024    0.065   -0.089   -7.209  3.563  0.030 
 H1 #17     N3 #9       2.629    0.752    1.229   -0.477   12.649  3.667  0.028 
 H1 #17     O2 #12      2.874    0.048    0.241   -0.194   -8.860  3.368  0.034 
 H1 #17     O3 #13      3.391   -0.034    0.032   -0.066   -7.527  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GETJOE

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    P1 #2        25    S2 #3        72    S3 #4        15
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    P1B #16      25
 S1B #17      15    S2B #18      72    S3B #19      15    C1B #20      37
 C2B #21      37    C6B #22      37    C3B #23      37    H1B #24       5
 C5B #25      37    H5B #26       5    C4B #27      37    H2B #28       5
 H4B #29       5    H3B #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      P1 #2       PTET   S2 #3       S-P    S3 #4       S   
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     P1B #16     PTET
 S1B #17     S      S2B #18     S-P    S3B #19     S      C1B #20     CB  
 C2B #21     CB     C6B #22     CB     C3B #23     CB     H1B #24     HC  
 C5B #25     CB     H5B #26     HC     C4B #27     CB     H2B #28     HC  
 H4B #29     HC     H3B #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.496    P1 #2      1.421    S2 #3     -0.677    S3 #4     -0.350
 C1 #5      0.102    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.150    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150    H5 #15     0.150    P1B #16    1.421
 S1B #17   -0.496    S2B #18   -0.677    S3B #19   -0.350    C1B #20    0.102
 C2B #21   -0.150    C6B #22   -0.150    C3B #23   -0.150    H1B #24    0.150
 C5B #25   -0.150    H5B #26    0.150    C4B #27   -0.150    H2B #28    0.150
 H4B #29    0.150    H3B #30    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    P1 #2      0.000    S2 #3      0.000    S3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    P1B #16    0.000
 S1B #17    0.000    S2B #18    0.000    S3B #19    0.000    C1B #20    0.000
 C2B #21    0.000    C6B #22    0.000    C3B #23    0.000    H1B #24    0.000
 C5B #25    0.000    H5B #26    0.000    C4B #27    0.000    H2B #28    0.000
 H4B #29    0.000    H3B #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -70.29989
 
 Bond Stretching          2.38476
 Angle Bending            7.79684
 Out-of-Plane Bending     0.08215
 Stretch-Bend            -0.27159
 Bond Torsion
     Rotatable Bonds      5.26579
     Ring Bonds           4.57973
     Total Torsion        9.84552
 Nonbonded
     vdW Repulsion       64.08453
     vdW Attraction     -41.77224
     Net vdW             22.31229
 Electrostatic         -112.44987
 
     RMS gradient =  1.37E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      P1 #2         15   25     0      2.106    2.112   -0.006     0.006     2.319
 S1 #1      P1B #16       15   25     0      2.106    2.112   -0.006     0.006     2.319
 P1 #2      S2 #3         25   72     0      1.957    1.950    0.007     0.014     3.744
 P1 #2      S3 #4         25   15     0      2.125    2.112    0.013     0.029     2.319
 P1 #2      S1B #17       25   15     0      2.106    2.112   -0.006     0.006     2.319
 S3 #4      C1 #5         15   37     0      1.768    1.765    0.003     0.003     3.565
 C1 #5      C2 #6         37   37     0      1.398    1.374    0.024     0.224     5.573
 C1 #5      C6 #10        37   37     0      1.398    1.374    0.024     0.224     5.573
 C2 #6      C3 #7         37   37     0      1.396    1.374    0.022     0.186     5.573
 C2 #6      H1 #11        37    5     0      1.088    1.084    0.004     0.006     5.306
 C3 #7      C4 #8         37   37     0      1.393    1.374    0.019     0.145     5.573
 C3 #7      H2 #12        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #8      C5 #9         37   37     0      1.393    1.374    0.019     0.146     5.573
 C4 #8      H3 #13        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #9      C6 #10        37   37     0      1.396    1.374    0.022     0.186     5.573
 C5 #9      H4 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #10     H5 #15        37    5     0      1.088    1.084    0.004     0.006     5.306
 P1B #16    S1B #17       25   15     0      2.106    2.112   -0.006     0.006     2.319
 P1B #16    S2B #18       25   72     0      1.957    1.950    0.007     0.013     3.744
 P1B #16    S3B #19       25   15     0      2.125    2.112    0.013     0.029     2.319
 S3B #19    C1B #20       15   37     0      1.768    1.765    0.003     0.003     3.565
 C1B #20    C2B #21       37   37     0      1.398    1.374    0.024     0.224     5.573
 C1B #20    C6B #22       37   37     0      1.398    1.374    0.024     0.224     5.573
 C2B #21    C3B #23       37   37     0      1.396    1.374    0.022     0.187     5.573
 C2B #21    H1B #24       37    5     0      1.088    1.084    0.004     0.005     5.306
 C6B #22    C5B #25       37   37     0      1.396    1.374    0.022     0.186     5.573
 C6B #22    H5B #26       37    5     0      1.088    1.084    0.004     0.006     5.306
 C3B #23    C4B #27       37   37     0      1.393    1.374    0.019     0.145     5.573
 C3B #23    H2B #28       37    5     0      1.087    1.084    0.003     0.004     5.306
 C5B #25    C4B #27       37   37     0      1.393    1.374    0.019     0.145     5.573
 C5B #25    H4B #29       37    5     0      1.087    1.084    0.003     0.004     5.306
 C4B #27    H3B #30       37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     2.3848


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P1   S1 #1      P1B   25   15   25    4      85.494     87.982     -2.488      0.142      1.030
 S1   P1 #2      S2    15   25   72    0     115.245    119.729     -4.484      0.424      0.933
 S1   P1 #2      S3    15   25   15    0     109.010    107.673      1.337      0.043      1.113
 S1   P1 #2      S1B   15   25   15    4      94.506     93.138      1.368      0.051      1.264
 S2   P1 #2      S3    72   25   15    0     112.393    119.729     -7.336      1.157      0.933
 S2   P1 #2      S1B   72   25   15    0     115.245    119.729     -4.484      0.424      0.933
 S3   P1 #2      S1B   15   25   15    0     109.011    107.673      1.338      0.043      1.113
 P1   S3 #4      C1    25   15   37    0     103.197     95.428      7.769      1.467      1.172
 S3   C1 #5      C2    15   37   37    0     120.197    121.037     -0.840      0.012      0.755
 S3   C1 #5      C6    15   37   37    0     120.197    121.037     -0.840      0.012      0.755
 C2   C1 #5      C6    37   37   37    0     119.362    119.977     -0.615      0.006      0.669
 C1   C2 #6      C3    37   37   37    0     120.286    119.977      0.309      0.001      0.669
 C1   C2 #6      H1    37   37    5    0     120.983    120.571      0.412      0.002      0.563
 C3   C2 #6      H1    37   37    5    0     118.725    120.571     -1.846      0.043      0.563
 C2   C3 #7      C4    37   37   37    0     120.032    119.977      0.055      0.000      0.669
 C2   C3 #7      H2    37   37    5    0     120.097    120.571     -0.474      0.003      0.563
 C4   C3 #7      H2    37   37    5    0     119.870    120.571     -0.701      0.006      0.563
 C3   C4 #8      C5    37   37   37    0     119.970    119.977     -0.007      0.000      0.669
 C3   C4 #8      H3    37   37    5    0     120.017    120.571     -0.554      0.004      0.563
 C5   C4 #8      H3    37   37    5    0     120.013    120.571     -0.558      0.004      0.563
 C4   C5 #9      C6    37   37   37    0     120.031    119.977      0.054      0.000      0.669
 C4   C5 #9      H4    37   37    5    0     119.872    120.571     -0.699      0.006      0.563
 C6   C5 #9      H4    37   37    5    0     120.097    120.571     -0.474      0.003      0.563
 C1   C6 #10     C5    37   37   37    0     120.287    119.977      0.310      0.001      0.669
 C1   C6 #10     H5    37   37    5    0     120.983    120.571      0.412      0.002      0.563
 C5   C6 #10     H5    37   37    5    0     118.724    120.571     -1.847      0.043      0.563
 S1   P1B #16    S1B   15   25   15    4      94.506     93.138      1.368      0.051      1.264
 S1   P1B #16    S2B   15   25   72    0     115.245    119.729     -4.484      0.424      0.933
 S1   P1B #16    S3B   15   25   15    0     109.010    107.673      1.337      0.043      1.113
 S1B  P1B #16    S2B   15   25   72    0     115.245    119.729     -4.484      0.424      0.933
 S1B  P1B #16    S3B   15   25   15    0     109.010    107.673      1.337      0.043      1.113
 S2B  P1B #16    S3B   72   25   15    0     112.394    119.729     -7.335      1.157      0.933
 P1   S1B #17    P1B   25   15   25    4      85.494     87.982     -2.488      0.142      1.030
 P1B  S3B #19    C1B   25   15   37    0     103.196     95.428      7.768      1.466      1.172
 S3B  C1B #20    C2B   15   37   37    0     120.194    121.037     -0.843      0.012      0.755
 S3B  C1B #20    C6B   15   37   37    0     120.198    121.037     -0.839      0.012      0.755
 C2B  C1B #20    C6B   37   37   37    0     119.363    119.977     -0.614      0.006      0.669
 C1B  C2B #21    C3B   37   37   37    0     120.282    119.977      0.305      0.001      0.669
 C1B  C2B #21    H1B   37   37    5    0     120.986    120.571      0.415      0.002      0.563
 C3B  C2B #21    H1B   37   37    5    0     118.726    120.571     -1.845      0.043      0.563
 C1B  C6B #22    C5B   37   37   37    0     120.286    119.977      0.309      0.001      0.669
 C1B  C6B #22    H5B   37   37    5    0     120.982    120.571      0.411      0.002      0.563
 C5B  C6B #22    H5B   37   37    5    0     118.726    120.571     -1.845      0.043      0.563
 C2B  C3B #23    C4B   37   37   37    0     120.034    119.977      0.057      0.000      0.669
 C2B  C3B #23    H2B   37   37    5    0     120.091    120.571     -0.480      0.003      0.563
 C4B  C3B #23    H2B   37   37    5    0     119.874    120.571     -0.697      0.006      0.563
 C6B  C5B #25    C4B   37   37   37    0     120.033    119.977      0.056      0.000      0.669
 C6B  C5B #25    H4B   37   37    5    0     120.095    120.571     -0.476      0.003      0.563
 C4B  C5B #25    H4B   37   37    5    0     119.871    120.571     -0.700      0.006      0.563
 C3B  C4B #27    C5B   37   37   37    0     119.969    119.977     -0.008      0.000      0.669
 C3B  C4B #27    H3B   37   37    5    0     120.015    120.571     -0.556      0.004      0.563
 C5B  C4B #27    H3B   37   37    5    0     120.016    120.571     -0.555      0.004      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.7968


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P1   S1 #1      P1B   25   15   25    4      85.494     -2.488     -0.006      0.009      0.250
 P1B  S1 #1      P1    25   15   25    4      85.494     -2.488     -0.006      0.009      0.250
 S1   P1 #2      S2    15   25   72    0     115.245     -4.484     -0.006      0.016      0.250
 S2   P1 #2      S1    72   25   15    0     115.245     -4.484      0.007     -0.020      0.250
 S1   P1 #2      S3    15   25   15    0     109.010      1.337     -0.006     -0.005      0.250
 S3   P1 #2      S1    15   25   15    0     109.010      1.337      0.013      0.011      0.250
 S1   P1 #2      S1B   15   25   15    4      94.506      1.368     -0.006     -0.005      0.250
 S1B  P1 #2      S1    15   25   15    4      94.506      1.368     -0.006     -0.005      0.250
 S2   P1 #2      S3    72   25   15    0     112.393     -7.336      0.007     -0.033      0.250
 S3   P1 #2      S2    15   25   72    0     112.393     -7.336      0.013     -0.062      0.250
 S2   P1 #2      S1B   72   25   15    0     115.245     -4.484      0.007     -0.020      0.250
 S1B  P1 #2      S2    15   25   72    0     115.245     -4.484     -0.006      0.016      0.250
 S3   P1 #2      S1B   15   25   15    0     109.011      1.338      0.013      0.011      0.250
 S1B  P1 #2      S3    15   25   15    0     109.011      1.338     -0.006     -0.005      0.250
 P1   S3 #4      C1    25   15   37    0     103.197      7.769      0.013      0.066      0.250
 C1   S3 #4      P1    37   15   25    0     103.197      7.769      0.003      0.017      0.250
 S3   C1 #5      C2    15   37   37    0     120.197     -0.840      0.003     -0.005      0.650
 C2   C1 #5      S3    37   37   15    0     120.197     -0.840      0.024     -0.013      0.259
 S3   C1 #5      C6    15   37   37    0     120.197     -0.840      0.003     -0.005      0.650
 C6   C1 #5      S3    37   37   15    0     120.197     -0.840      0.024     -0.013      0.259
 C2   C1 #5      C6    37   37   37    0     119.362     -0.615      0.024      0.015     -0.411
 C6   C1 #5      C2    37   37   37    0     119.362     -0.615      0.024      0.015     -0.411
 C1   C2 #6      C3    37   37   37    0     120.286      0.309      0.024     -0.008     -0.411
 C3   C2 #6      C1    37   37   37    0     120.286      0.309      0.022     -0.007     -0.411
 C1   C2 #6      H1    37   37    5    0     120.983      0.412      0.024      0.006      0.250
 H1   C2 #6      C1     5   37   37    0     120.983      0.412      0.004      0.001      0.279
 C3   C2 #6      H1    37   37    5    0     118.725     -1.846      0.022     -0.026      0.250
 H1   C2 #6      C3     5   37   37    0     118.725     -1.846      0.004     -0.005      0.279
 C2   C3 #7      C4    37   37   37    0     120.032      0.055      0.022     -0.001     -0.411
 C4   C3 #7      C2    37   37   37    0     120.032      0.055      0.019     -0.001     -0.411
 C2   C3 #7      H2    37   37    5    0     120.097     -0.474      0.022     -0.007      0.250
 H2   C3 #7      C2     5   37   37    0     120.097     -0.474      0.003     -0.001      0.279
 C4   C3 #7      H2    37   37    5    0     119.870     -0.701      0.019     -0.009      0.250
 H2   C3 #7      C4     5   37   37    0     119.870     -0.701      0.003     -0.002      0.279
 C3   C4 #8      C5    37   37   37    0     119.970     -0.007      0.019      0.000     -0.411
 C5   C4 #8      C3    37   37   37    0     119.970     -0.007      0.019      0.000     -0.411
 C3   C4 #8      H3    37   37    5    0     120.017     -0.554      0.019     -0.007      0.250
 H3   C4 #8      C3     5   37   37    0     120.017     -0.554      0.003     -0.001      0.279
 C5   C4 #8      H3    37   37    5    0     120.013     -0.558      0.019     -0.007      0.250
 H3   C4 #8      C5     5   37   37    0     120.013     -0.558      0.003     -0.001      0.279
 C4   C5 #9      C6    37   37   37    0     120.031      0.054      0.019     -0.001     -0.411
 C6   C5 #9      C4    37   37   37    0     120.031      0.054      0.022     -0.001     -0.411
 C4   C5 #9      H4    37   37    5    0     119.872     -0.699      0.019     -0.009      0.250
 H4   C5 #9      C4     5   37   37    0     119.872     -0.699      0.003     -0.002      0.279
 C6   C5 #9      H4    37   37    5    0     120.097     -0.474      0.022     -0.007      0.250
 H4   C5 #9      C6     5   37   37    0     120.097     -0.474      0.003     -0.001      0.279
 C1   C6 #10     C5    37   37   37    0     120.287      0.310      0.024     -0.008     -0.411
 C5   C6 #10     C1    37   37   37    0     120.287      0.310      0.022     -0.007     -0.411
 C1   C6 #10     H5    37   37    5    0     120.983      0.412      0.024      0.006      0.250
 H5   C6 #10     C1     5   37   37    0     120.983      0.412      0.004      0.001      0.279
 C5   C6 #10     H5    37   37    5    0     118.724     -1.847      0.022     -0.026      0.250
 H5   C6 #10     C5     5   37   37    0     118.724     -1.847      0.004     -0.005      0.279
 S1   P1B #16    S1B   15   25   15    4      94.506      1.368     -0.006     -0.005      0.250
 S1B  P1B #16    S1    15   25   15    4      94.506      1.368     -0.006     -0.005      0.250
 S1   P1B #16    S2B   15   25   72    0     115.245     -4.484     -0.006      0.016      0.250
 S2B  P1B #16    S1    72   25   15    0     115.245     -4.484      0.007     -0.020      0.250
 S1   P1B #16    S3B   15   25   15    0     109.010      1.337     -0.006     -0.005      0.250
 S3B  P1B #16    S1    15   25   15    0     109.010      1.337      0.013      0.011      0.250
 S1B  P1B #16    S2B   15   25   72    0     115.245     -4.484     -0.006      0.016      0.250
 S2B  P1B #16    S1B   72   25   15    0     115.245     -4.484      0.007     -0.020      0.250
 S1B  P1B #16    S3B   15   25   15    0     109.010      1.337     -0.006     -0.005      0.250
 S3B  P1B #16    S1B   15   25   15    0     109.010      1.337      0.013      0.011      0.250
 S2B  P1B #16    S3B   72   25   15    0     112.394     -7.335      0.007     -0.033      0.250
 S3B  P1B #16    S2B   15   25   72    0     112.394     -7.335      0.013     -0.062      0.250
 P1   S1B #17    P1B   25   15   25    4      85.494     -2.488     -0.006      0.009      0.250
 P1B  S1B #17    P1    25   15   25    4      85.494     -2.488     -0.006      0.009      0.250
 P1B  S3B #19    C1B   25   15   37    0     103.196      7.768      0.013      0.066      0.250
 C1B  S3B #19    P1B   37   15   25    0     103.196      7.768      0.003      0.017      0.250
 S3B  C1B #20    C2B   15   37   37    0     120.194     -0.843      0.003     -0.005      0.650
 C2B  C1B #20    S3B   37   37   15    0     120.194     -0.843      0.024     -0.013      0.259
 S3B  C1B #20    C6B   15   37   37    0     120.198     -0.839      0.003     -0.005      0.650
 C6B  C1B #20    S3B   37   37   15    0     120.198     -0.839      0.024     -0.013      0.259
 C2B  C1B #20    C6B   37   37   37    0     119.363     -0.614      0.024      0.015     -0.411
 C6B  C1B #20    C2B   37   37   37    0     119.363     -0.614      0.024      0.015     -0.411
 C1B  C2B #21    C3B   37   37   37    0     120.282      0.305      0.024     -0.008     -0.411
 C3B  C2B #21    C1B   37   37   37    0     120.282      0.305      0.022     -0.007     -0.411
 C1B  C2B #21    H1B   37   37    5    0     120.986      0.415      0.024      0.006      0.250
 H1B  C2B #21    C1B    5   37   37    0     120.986      0.415      0.004      0.001      0.279
 C3B  C2B #21    H1B   37   37    5    0     118.726     -1.845      0.022     -0.026      0.250
 H1B  C2B #21    C3B    5   37   37    0     118.726     -1.845      0.004     -0.005      0.279
 C1B  C6B #22    C5B   37   37   37    0     120.286      0.309      0.024     -0.008     -0.411
 C5B  C6B #22    C1B   37   37   37    0     120.286      0.309      0.022     -0.007     -0.411
 C1B  C6B #22    H5B   37   37    5    0     120.982      0.411      0.024      0.006      0.250
 H5B  C6B #22    C1B    5   37   37    0     120.982      0.411      0.004      0.001      0.279
 C5B  C6B #22    H5B   37   37    5    0     118.726     -1.845      0.022     -0.026      0.250
 H5B  C6B #22    C5B    5   37   37    0     118.726     -1.845      0.004     -0.005      0.279
 C2B  C3B #23    C4B   37   37   37    0     120.034      0.057      0.022     -0.001     -0.411
 C4B  C3B #23    C2B   37   37   37    0     120.034      0.057      0.019     -0.001     -0.411
 C2B  C3B #23    H2B   37   37    5    0     120.091     -0.480      0.022     -0.007      0.250
 H2B  C3B #23    C2B    5   37   37    0     120.091     -0.480      0.003     -0.001      0.279
 C4B  C3B #23    H2B   37   37    5    0     119.874     -0.697      0.019     -0.008      0.250
 H2B  C3B #23    C4B    5   37   37    0     119.874     -0.697      0.003     -0.002      0.279
 C6B  C5B #25    C4B   37   37   37    0     120.033      0.056      0.022     -0.001     -0.411
 C4B  C5B #25    C6B   37   37   37    0     120.033      0.056      0.019     -0.001     -0.411
 C6B  C5B #25    H4B   37   37    5    0     120.095     -0.476      0.022     -0.007      0.250
 H4B  C5B #25    C6B    5   37   37    0     120.095     -0.476      0.003     -0.001      0.279
 C4B  C5B #25    H4B   37   37    5    0     119.871     -0.700      0.019     -0.009      0.250
 H4B  C5B #25    C4B    5   37   37    0     119.871     -0.700      0.003     -0.002      0.279
 C3B  C4B #27    C5B   37   37   37    0     119.969     -0.008      0.019      0.000     -0.411
 C5B  C4B #27    C3B   37   37   37    0     119.969     -0.008      0.019      0.000     -0.411
 C3B  C4B #27    H3B   37   37    5    0     120.015     -0.556      0.019     -0.007      0.250
 H3B  C4B #27    C3B    5   37   37    0     120.015     -0.556      0.003     -0.001      0.279
 C5B  C4B #27    H3B   37   37    5    0     120.016     -0.555      0.019     -0.007      0.250
 H3B  C4B #27    C5B    5   37   37    0     120.016     -0.555      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2716


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S3   C1   C2   C6 #10        15 37 37 37         4.934       0.013      0.025
 S3   C1   C6   C2 #6         15 37 37 37        -4.934       0.013      0.025
 C2   C1   C6   S3 #4         37 37 37 15         4.893       0.013      0.025
 C1   C2   C3   H1 #11        37 37 37  5        -0.783       0.000      0.015
 C1   C2   H1   C3 #7         37 37  5 37         0.789       0.000      0.015
 C3   C2   H1   C1 #5         37 37  5 37        -0.771       0.000      0.015
 C2   C3   C4   H2 #12        37 37 37  5        -0.157       0.000      0.015
 C2   C3   H2   C4 #8         37 37  5 37         0.157       0.000      0.015
 C4   C3   H2   C2 #6         37 37  5 37        -0.156       0.000      0.015
 C3   C4   C5   H3 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #9         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #7         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #14        37 37 37  5        -0.156       0.000      0.015
 C4   C5   H4   C6 #10        37 37  5 37         0.156       0.000      0.015
 C6   C5   H4   C4 #8         37 37  5 37        -0.157       0.000      0.015
 C1   C6   C5   H5 #15        37 37 37  5         0.783       0.000      0.015
 C1   C6   H5   C5 #9         37 37  5 37        -0.789       0.000      0.015
 C5   C6   H5   C1 #5         37 37  5 37         0.771       0.000      0.015
 S3B  C1B  C2B  C6B #22       15 37 37 37        -4.936       0.013      0.025
 S3B  C1B  C6B  C2B #21       15 37 37 37         4.937       0.013      0.025
 C2B  C1B  C6B  S3B #19       37 37 37 15        -4.896       0.013      0.025
 C1B  C2B  C3B  H1B #24       37 37 37  5         0.778       0.000      0.015
 C1B  C2B  H1B  C3B #23       37 37  5 37        -0.784       0.000      0.015
 C3B  C2B  H1B  C1B #20       37 37  5 37         0.766       0.000      0.015
 C1B  C6B  C5B  H5B #26       37 37 37  5        -0.783       0.000      0.015
 C1B  C6B  H5B  C5B #25       37 37  5 37         0.789       0.000      0.015
 C5B  C6B  H5B  C1B #20       37 37  5 37        -0.771       0.000      0.015
 C2B  C3B  C4B  H2B #28       37 37 37  5         0.162       0.000      0.015
 C2B  C3B  H2B  C4B #27       37 37  5 37        -0.162       0.000      0.015
 C4B  C3B  H2B  C2B #21       37 37  5 37         0.161       0.000      0.015
 C6B  C5B  C4B  H4B #29       37 37 37  5        -0.157       0.000      0.015
 C6B  C5B  H4B  C4B #27       37 37  5 37         0.157       0.000      0.015
 C4B  C5B  H4B  C6B #22       37 37  5 37        -0.157       0.000      0.015
 C3B  C4B  C5B  H3B #30       37 37 37  5         0.000       0.000      0.015
 C3B  C4B  H3B  C5B #25       37 37  5 37         0.000       0.000      0.015
 C5B  C4B  H3B  C3B #23       37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0822


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   P1 #2      S3 #4      C1       15  25  15  37     0     -50.961     0.020   0.000   0.000   0.358
 S1   P1 #2      S1B #17    P1B      15  25  15  25     4       0.000     0.358   0.000   0.000   0.358
 S1   P1B #16    S1B #17    P1       15  25  15  25     4       0.000     0.358   0.000   0.000   0.358
 S1   P1B #16    S3B #19    C1B      15  25  15  37     0     -50.962     0.020   0.000   0.000   0.358
 P1   S1 #1      P1B #16    S1B      25  15  25  15     4       0.000     0.358   0.000   0.000   0.358
 P1   S1 #1      P1B #16    S2B      25  15  25  72     0    -120.673     0.358   0.000   0.000   0.358
 P1   S1 #1      P1B #16    S3B      25  15  25  15     0     111.885     0.342   0.000   0.000   0.358
 P1   S3 #4      C1 #5      C2       25  15  37  37     0     -92.855     1.297   0.000   1.300   0.000
 P1   S3 #4      C1 #5      C6       25  15  37  37     0      92.856     1.297   0.000   1.300   0.000
 P1   S1B #17    P1B #16    S2B      25  15  25  72     0     120.674     0.358   0.000   0.000   0.358
 P1   S1B #17    P1B #16    S3B      25  15  25  15     0    -111.885     0.342   0.000   0.000   0.358
 S2   P1 #2      S1 #1      P1B      72  25  15  25     0    -120.674     0.358   0.000   0.000   0.358
 S2   P1 #2      S3 #4      C1       72  25  15  37     0    -180.000     0.000   0.000   0.000   0.358
 S2   P1 #2      S1B #17    P1B      72  25  15  25     0     120.674     0.358   0.000   0.000   0.358
 S3   P1 #2      S1 #1      P1B      15  25  15  25     0     111.886     0.342   0.000   0.000   0.358
 S3   P1 #2      S1B #17    P1B      15  25  15  25     0    -111.885     0.342   0.000   0.000   0.358
 S3   C1 #5      C2 #6      C3       15  37  37  37     0    -176.342     0.028   0.000   7.000   0.000
 S3   C1 #5      C2 #6      H1       15  37  37   5     0       2.744     0.016   0.000   7.000   0.000
 S3   C1 #5      C6 #10     C5       15  37  37  37     0     176.342     0.028   0.000   7.000   0.000
 S3   C1 #5      C6 #10     H5       15  37  37   5     0      -2.744     0.016   0.000   7.000   0.000
 C1   S3 #4      P1 #2      S1B      37  15  25  15     0      50.961     0.020   0.000   0.000   0.358
 C1   C2 #6      C3 #7      C4       37  37  37  37     0       0.828     0.001   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H2       37  37  37   5     0    -179.353     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0      -0.829     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H4       37  37  37   5     0     179.352     0.001   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0       2.006     0.009   0.000   7.000   0.000
 C2   C1 #5      C6 #10     H5       37  37  37   5     0    -177.080     0.018   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0       0.368     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H3       37  37  37   5     0    -179.611     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0      -2.006     0.009   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.368     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H4       37  37  37   5     0     179.452     0.001   0.000   7.000   0.000
 C4   C3 #7      C2 #6      H1       37  37  37   5     0    -178.278     0.006   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H5       37  37  37   5     0     178.278     0.006   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H2       37  37  37   5     0    -179.451     0.001   0.000   7.000   0.000
 C6   C1 #5      C2 #6      H1       37  37  37   5     0     177.080     0.018   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H3       37  37  37   5     0     179.611     0.000   0.000   7.000   0.000
 H1   C2 #6      C3 #7      H2        5  37  37   5     0       1.541     0.005   0.000   7.000   0.000
 H2   C3 #7      C4 #8      H3        5  37  37   5     0       0.570     0.001   0.000   7.000   0.000
 H3   C4 #8      C5 #9      H4        5  37  37   5     0      -0.569     0.001   0.000   7.000   0.000
 H4   C5 #9      C6 #10     H5        5  37  37   5     0      -1.541     0.005   0.000   7.000   0.000
 P1B  S1 #1      P1 #2      S1B      25  15  25  15     4       0.000     0.358   0.000   0.000   0.358
 P1B  S3B #19    C1B #20    C2B      25  15  37  37     0      92.858     1.297   0.000   1.300   0.000
 P1B  S3B #19    C1B #20    C6B      25  15  37  37     0     -92.856     1.297   0.000   1.300   0.000
 S1B  P1B #16    S3B #19    C1B      15  25  15  37     0      50.960     0.020   0.000   0.000   0.358
 S2B  P1B #16    S3B #19    C1B      72  25  15  37     0     179.999     0.000   0.000   0.000   0.358
 S3B  C1B #20    C2B #21    C3B      15  37  37  37     0     176.344     0.028   0.000   7.000   0.000
 S3B  C1B #20    C2B #21    H1B      15  37  37   5     0      -2.749     0.016   0.000   7.000   0.000
 S3B  C1B #20    C6B #22    C5B      15  37  37  37     0    -176.341     0.029   0.000   7.000   0.000
 S3B  C1B #20    C6B #22    H5B      15  37  37   5     0       2.745     0.016   0.000   7.000   0.000
 C1B  C2B #21    C3B #23    C4B      37  37  37  37     0      -0.833     0.001   0.000   7.000   0.000
 C1B  C2B #21    C3B #23    H2B      37  37  37   5     0     179.354     0.001   0.000   7.000   0.000
 C1B  C6B #22    C5B #25    C4B      37  37  37  37     0       0.828     0.001   0.000   7.000   0.000
 C1B  C6B #22    C5B #25    H4B      37  37  37   5     0    -179.353     0.001   0.000   7.000   0.000
 C2B  C1B #20    C6B #22    C5B      37  37  37  37     0      -2.008     0.009   0.000   7.000   0.000
 C2B  C1B #20    C6B #22    H5B      37  37  37   5     0     177.079     0.018   0.000   7.000   0.000
 C2B  C3B #23    C4B #27    C5B      37  37  37  37     0      -0.366     0.000   0.000   7.000   0.000
 C2B  C3B #23    C4B #27    H3B      37  37  37   5     0     179.615     0.000   0.000   7.000   0.000
 C6B  C1B #20    C2B #21    C3B      37  37  37  37     0       2.010     0.009   0.000   7.000   0.000
 C6B  C1B #20    C2B #21    H1B      37  37  37   5     0    -177.082     0.018   0.000   7.000   0.000
 C6B  C5B #25    C4B #27    C3B      37  37  37  37     0       0.368     0.000   0.000   7.000   0.000
 C6B  C5B #25    C4B #27    H3B      37  37  37   5     0    -179.613     0.000   0.000   7.000   0.000
 C3B  C4B #27    C5B #25    H4B      37  37  37   5     0    -179.451     0.001   0.000   7.000   0.000
 H1B  C2B #21    C3B #23    C4B       5  37  37  37     0     178.280     0.006   0.000   7.000   0.000
 H1B  C2B #21    C3B #23    H2B       5  37  37   5     0      -1.533     0.005   0.000   7.000   0.000
 C5B  C4B #27    C3B #23    H2B      37  37  37   5     0     179.448     0.001   0.000   7.000   0.000
 H5B  C6B #22    C5B #25    C4B       5  37  37  37     0    -178.279     0.006   0.000   7.000   0.000
 H5B  C6B #22    C5B #25    H4B       5  37  37   5     0       1.539     0.005   0.000   7.000   0.000
 H2B  C3B #23    C4B #27    H3B       5  37  37   5     0      -0.572     0.001   0.000   7.000   0.000
 H4B  C5B #25    C4B #27    H3B       5  37  37   5     0       0.569     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.8455


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -84.872    22.312    64.085   -41.772  -112.450     5.266

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      S1 #1       3.598    0.293    1.127   -0.833   -3.437  4.286  0.134 
 C1 #5      S2 #3       4.816   -0.108    0.049   -0.157   -3.519  4.478  0.127 
 C2 #6      S1 #1       4.547   -0.119    0.062   -0.181    5.375  4.286  0.134 
 C2 #6      P1 #2       3.839   -0.117    0.207   -0.323  -13.654  3.995  0.125 
 C3 #7      S3 #4       4.052   -0.114    0.272   -0.386    3.183  4.286  0.134 
 C4 #8      S3 #4       4.565   -0.118    0.059   -0.177    3.772  4.286  0.134 
 C4 #8      C1 #5       2.799    3.908    5.744   -1.836   -1.331  4.193  0.068 
 C5 #9      S1 #1       4.572   -0.117    0.058   -0.175    5.345  4.286  0.134 
 C5 #9      S3 #4       4.052   -0.114    0.272   -0.386    3.183  4.286  0.134 
 C5 #9      C2 #6       2.788    4.052    5.931   -1.880    1.974  4.193  0.068 
 C6 #10     S1 #1       3.634    0.224    1.006   -0.782    6.706  4.286  0.134 
 C6 #10     P1 #2       3.839   -0.117    0.207   -0.323  -13.654  3.995  0.125 
 C6 #10     C3 #7       2.788    4.052    5.932   -1.880    1.974  4.193  0.068 
 H1 #11     P1 #2       3.891   -0.042    0.013   -0.055   17.966  3.449  0.061 
 H1 #11     S3 #4       2.910    0.815    1.437   -0.621   -4.411  3.929  0.044 
 H1 #11     C4 #8       3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H1 #11     C5 #9       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H1 #11     C6 #10      3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H2 #12     C1 #5       3.408   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H2 #12     C5 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H2 #12     C6 #10      3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H2 #12     H1 #11      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H3 #13     C1 #5       3.886   -0.024    0.018   -0.042    1.285  3.793  0.025 
 H3 #13     C2 #6       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #13     C6 #10      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #13     H2 #12      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H4 #14     C1 #5       3.408   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H4 #14     C2 #6       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #14     C3 #7       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #14     H3 #13      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H5 #15     S1 #1       3.432    0.022    0.237   -0.215   -7.095  3.929  0.044 
 H5 #15     P1 #2       3.891   -0.042    0.013   -0.055   17.966  3.449  0.061 
 H5 #15     S3 #4       2.910    0.815    1.437   -0.621   -4.411  3.929  0.044 
 H5 #15     C2 #6       3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H5 #15     C3 #7       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5 #15     C4 #8       3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H5 #15     H4 #14      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 P1B #16    S2 #3       4.363   -0.208    0.193   -0.402  -54.326  4.336  0.209 
 P1B #16    S3 #4       4.304   -0.218    0.130   -0.348  -28.414  4.109  0.236 
 P1B #16    C1 #5       3.980   -0.125    0.131   -0.255   11.888  3.995  0.125 
 P1B #16    C2 #6       4.295   -0.106    0.049   -0.155  -16.293  3.995  0.125 
 P1B #16    C3 #7       4.830   -0.061    0.010   -0.071  -14.508  3.995  0.125 
 P1B #16    C5 #9       4.830   -0.061    0.010   -0.071  -14.508  3.995  0.125 
 P1B #16    C6 #10      4.295   -0.106    0.049   -0.155  -16.293  3.995  0.125 
 S1B #17    C1 #5       3.598    0.293    1.127   -0.833   -3.437  4.286  0.134 
 S1B #17    C2 #6       3.634    0.224    1.006   -0.782    6.706  4.286  0.134 
 S1B #17    C3 #7       4.572   -0.117    0.058   -0.175    5.345  4.286  0.134 
 S1B #17    C6 #10      4.547   -0.119    0.062   -0.181    5.375  4.286  0.134 
 S1B #17    H1 #11      3.432    0.022    0.237   -0.215   -7.095  3.929  0.044 
 S2B #18    P1 #2       4.363   -0.208    0.193   -0.402  -54.326  4.336  0.209 
 S2B #18    S3 #4       5.120   -0.184    0.055   -0.240   15.203  4.546  0.261 
 S2B #18    C1 #5       4.086   -0.062    0.399   -0.461   -5.519  4.478  0.127 
 S2B #18    C2 #6       4.069   -0.054    0.420   -0.474    8.191  4.478  0.127 
 S2B #18    C3 #7       4.000   -0.013    0.517   -0.530    8.331  4.478  0.127 
 S2B #18    C4 #8       3.962    0.016    0.580   -0.564    8.410  4.478  0.127 
 S2B #18    C5 #9       4.000   -0.013    0.517   -0.530    8.331  4.478  0.127 
 S2B #18    C6 #10      4.069   -0.054    0.420   -0.474    8.191  4.478  0.127 
 S2B #18    H1 #11      4.606   -0.029    0.011   -0.040   -7.246  4.182  0.037 
 S2B #18    H2 #12      4.476   -0.032    0.015   -0.048   -7.453  4.182  0.037 
 S2B #18    H3 #13      4.408   -0.034    0.019   -0.053   -7.568  4.182  0.037 
 S2B #18    H4 #14      4.476   -0.032    0.015   -0.048   -7.453  4.182  0.037 
 S2B #18    H5 #15      4.606   -0.029    0.011   -0.040   -7.246  4.182  0.037 
 S3B #19    P1 #2       4.304   -0.218    0.130   -0.348  -28.414  4.109  0.236 
 S3B #19    S2 #3       5.120   -0.184    0.055   -0.239   15.203  4.546  0.261 
 C1B #20    S1 #1       3.598    0.293    1.127   -0.833   -3.437  4.286  0.134 
 C1B #20    P1 #2       3.980   -0.125    0.131   -0.255   11.888  3.995  0.125 
 C1B #20    S2 #3       4.086   -0.062    0.399   -0.461   -5.519  4.478  0.127 
 C1B #20    S1B #17     3.598    0.293    1.127   -0.833   -3.437  4.286  0.134 
 C1B #20    S2B #18     4.816   -0.108    0.049   -0.157   -3.519  4.478  0.127 
 C2B #21    S1 #1       3.634    0.224    1.006   -0.782    6.706  4.286  0.134 
 C2B #21    P1 #2       4.295   -0.106    0.049   -0.155  -16.293  3.995  0.125 
 C2B #21    S2 #3       4.069   -0.054    0.420   -0.474    8.191  4.478  0.127 
 C2B #21    P1B #16     3.839   -0.117    0.207   -0.323  -13.654  3.995  0.125 
 C2B #21    S1B #17     4.547   -0.119    0.062   -0.181    5.375  4.286  0.134 
 C6B #22    S1 #1       4.547   -0.119    0.062   -0.181    5.375  4.286  0.134 
 C6B #22    P1 #2       4.295   -0.106    0.049   -0.155  -16.293  3.995  0.125 
 C6B #22    S2 #3       4.069   -0.054    0.420   -0.474    8.191  4.478  0.127 
 C6B #22    P1B #16     3.839   -0.117    0.207   -0.323  -13.654  3.995  0.125 
 C6B #22    S1B #17     3.634    0.224    1.006   -0.782    6.706  4.286  0.134 
 C3B #23    S1 #1       4.572   -0.117    0.058   -0.175    5.345  4.286  0.134 
 C3B #23    P1 #2       4.830   -0.061    0.010   -0.071  -14.508  3.995  0.125 
 C3B #23    S2 #3       4.000   -0.013    0.517   -0.530    8.331  4.478  0.127 
 C3B #23    S3B #19     4.052   -0.114    0.272   -0.386    3.183  4.286  0.134 
 C3B #23    C6B #22     2.788    4.052    5.932   -1.880    1.974  4.193  0.068 
 H1B #24    S1 #1       3.432    0.022    0.237   -0.215   -7.095  3.929  0.044 
 H1B #24    S2 #3       4.606   -0.029    0.011   -0.040   -7.246  4.182  0.037 
 H1B #24    P1B #16     3.891   -0.042    0.013   -0.055   17.966  3.449  0.061 
 H1B #24    S3B #19     2.910    0.815    1.437   -0.621   -4.411  3.929  0.044 
 H1B #24    C6B #22     3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 C5B #25    P1 #2       4.830   -0.061    0.010   -0.071  -14.508  3.995  0.125 
 C5B #25    S2 #3       4.000   -0.013    0.517   -0.530    8.331  4.478  0.127 
 C5B #25    S1B #17     4.572   -0.117    0.058   -0.175    5.345  4.286  0.134 
 C5B #25    S3B #19     4.052   -0.114    0.272   -0.386    3.183  4.286  0.134 
 C5B #25    C2B #21     2.788    4.051    5.931   -1.880    1.974  4.193  0.068 
 C5B #25    H1B #24     3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5B #26    S2 #3       4.606   -0.029    0.011   -0.040   -7.246  4.182  0.037 
 H5B #26    P1B #16     3.891   -0.042    0.013   -0.055   17.966  3.449  0.061 
 H5B #26    S1B #17     3.432    0.022    0.237   -0.215   -7.095  3.929  0.044 
 H5B #26    S3B #19     2.910    0.815    1.437   -0.621   -4.411  3.929  0.044 
 H5B #26    C2B #21     3.408   -0.005    0.093   -0.099   -1.620  3.793  0.025 
 H5B #26    C3B #23     3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 C4B #27    S2 #3       3.962    0.016    0.580   -0.564    8.410  4.478  0.127 
 C4B #27    S3B #19     4.565   -0.118    0.059   -0.177    3.772  4.286  0.134 
 C4B #27    C1B #20     2.799    3.908    5.744   -1.836   -1.331  4.193  0.068 
 C4B #27    H1B #24     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 C4B #27    H5B #26     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H2B #28    S2 #3       4.476   -0.032    0.015   -0.048   -7.453  4.182  0.037 
 H2B #28    C1B #20     3.408   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H2B #28    C6B #22     3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H2B #28    H1B #24     2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H2B #28    C5B #25     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4B #29    S2 #3       4.476   -0.032    0.015   -0.048   -7.453  4.182  0.037 
 H4B #29    C1B #20     3.408   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H4B #29    C2B #21     3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4B #29    C3B #23     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4B #29    H5B #26     2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H3B #30    S2 #3       4.408   -0.034    0.019   -0.053   -7.568  4.182  0.037 
 H3B #30    C1B #20     3.886   -0.024    0.018   -0.042    1.285  3.793  0.025 
 H3B #30    C2B #21     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3B #30    C6B #22     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3B #30    H2B #28     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H3B #30    H4B #29     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEWTAD

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    C1 #2         1    C2 #3         3    O1 #4         7
 C3 #5         2    C4 #6         2    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=C   C1 #2       CR     C2 #3       C=OR   O1 #4       O=CR
 C3 #5       C=C    C4 #6       C=C    C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.569    C1 #2      0.430    C2 #3      0.495    O1 #4     -0.570
 C3 #5     -0.136    C4 #6     -0.050    C5 #7      0.100    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.150    H8 #20     0.150
 H9 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     51.09590
 
 Bond Stretching          2.15587
 Angle Bending           17.03653
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.44554
 Bond Torsion
     Rotatable Bonds      0.37000
     Ring Bonds          -0.66442
     Total Torsion       -0.29442
 Nonbonded
     vdW Repulsion       38.73916
     vdW Attraction     -18.89196
     Net vdW             19.84720
 Electrostatic           12.79626
 
     RMS gradient =  3.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         40    1     0      1.473    1.446    0.027     0.239     4.922
 N1 #1      C4 #6         40    2     0      1.381    1.370    0.011     0.054     6.110
 N1 #1      C5 #7         40   37     0      1.401    1.398    0.003     0.005     6.168
 C1 #2      C2 #3          1    3     0      1.521    1.492    0.029     0.239     4.190
 C1 #2      H1 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #2      H2 #14         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      O1 #4          3    7     0      1.222    1.222    0.000     0.000    12.950
 C2 #3      C3 #5          3    2     1      1.478    1.468    0.010     0.031     4.565
 C3 #5      C4 #6          2    2     0      1.337    1.333    0.004     0.014     9.505
 C3 #5      H3 #15         2    5     0      1.073    1.083   -0.010     0.040     5.170
 C4 #6      H4 #16         2    5     0      1.082    1.083   -0.001     0.001     5.170
 C5 #7      C6 #8         37   37     0      1.406    1.374    0.032     0.381     5.573
 C5 #7      C10 #12       37   37     0      1.407    1.374    0.033     0.416     5.573
 C6 #8      C7 #9         37   37     0      1.401    1.374    0.027     0.279     5.573
 C6 #8      H5 #17        37    5     0      1.085    1.084    0.001     0.001     5.306
 C7 #9      C8 #10        37   37     0      1.389    1.374    0.015     0.086     5.573
 C7 #9      H9 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #10     C9 #11        37   37     0      1.389    1.374    0.015     0.085     5.573
 C8 #10     H6 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C9 #11     C10 #12       37   37     0      1.401    1.374    0.027     0.276     5.573
 C9 #11     H7 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #12    H8 #20        37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.1559


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1   40    2    0     109.835    118.873     -9.038      1.900      0.998
 C1   N1 #1      C5     1   40   37    0     121.409    107.349     14.060      3.263      0.835
 C4   N1 #1      C5     2   40   37    0     128.756    117.022     11.734      2.907      1.049
 N1   C1 #2      C2    40    1    3    0     100.206    106.941     -6.735      1.222      1.174
 N1   C1 #2      H1    40    1    5    0     111.990    109.870      2.120      0.070      0.719
 N1   C1 #2      H2    40    1    5    0     111.990    109.870      2.120      0.070      0.719
 C2   C1 #2      H1     3    1    5    0     109.500    108.385      1.115      0.018      0.650
 C2   C1 #2      H2     3    1    5    0     109.500    108.385      1.115      0.018      0.650
 H1   C1 #2      H2     5    1    5    0     112.890    108.836      4.054      0.181      0.516
 C1   C2 #3      O1     1    3    7    0     126.456    124.410      2.046      0.085      0.938
 C1   C2 #3      C3     1    3    2    1     110.472    116.853     -6.381      1.031      1.106
 O1   C2 #3      C3     7    3    2    1     123.073    122.623      0.450      0.004      0.936
 C2   C3 #5      C4     3    2    2    1     103.968    111.297     -7.329      0.675      0.545
 C2   C3 #5      H3     3    2    5    1     125.547    117.291      8.256      0.686      0.487
 C4   C3 #5      H3     2    2    5    0     130.485    121.004      9.481      0.984      0.535
 N1   C4 #6      C3    40    2    2    0     115.520    126.830    -11.310      2.339      0.773
 N1   C4 #6      H4    40    2    5    0     120.586    112.322      8.264      0.801      0.568
 C3   C4 #6      H4     2    2    5    0     123.895    121.004      2.891      0.096      0.535
 N1   C5 #7      C6    40   37   37    0     121.968    121.633      0.335      0.003      1.045
 N1   C5 #7      C10   40   37   37    0     121.735    121.633      0.102      0.000      1.045
 C6   C5 #7      C10   37   37   37    0     116.297    119.977     -3.680      0.204      0.669
 C5   C6 #8      C7    37   37   37    0     122.012    119.977      2.035      0.060      0.669
 C5   C6 #8      H5    37   37    5    0     120.959    120.571      0.388      0.002      0.563
 C7   C6 #8      H5    37   37    5    0     117.028    120.571     -3.543      0.159      0.563
 C6   C7 #9      C8    37   37   37    0     120.179    119.977      0.202      0.001      0.669
 C6   C7 #9      H9    37   37    5    0     119.783    120.571     -0.788      0.008      0.563
 C8   C7 #9      H9    37   37    5    0     120.039    120.571     -0.532      0.004      0.563
 C7   C8 #10     C9    37   37   37    0     119.349    119.977     -0.628      0.006      0.669
 C7   C8 #10     H6    37   37    5    0     120.312    120.571     -0.259      0.001      0.563
 C9   C8 #10     H6    37   37    5    0     120.339    120.571     -0.232      0.001      0.563
 C8   C9 #11     C10   37   37   37    0     120.144    119.977      0.167      0.000      0.669
 C8   C9 #11     H7    37   37    5    0     120.004    120.571     -0.567      0.004      0.563
 C10  C9 #11     H7    37   37    5    0     119.853    120.571     -0.718      0.006      0.563
 C5   C10 #12    C9    37   37   37    0     122.019    119.977      2.042      0.060      0.669
 C5   C10 #12    H8    37   37    5    0     121.044    120.571      0.473      0.003      0.563
 C9   C10 #12    H8    37   37    5    0     116.937    120.571     -3.634      0.167      0.563

     TOTAL ANGLE STRAIN ENERGY =    17.0365


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1   40    2    0     109.835     -9.038      0.027     -0.182      0.300
 C4   N1 #1      C1     2   40    1    0     109.835     -9.038      0.011     -0.076      0.300
 C1   N1 #1      C5     1   40   37    0     121.409     14.060      0.027      0.144      0.153
 C5   N1 #1      C1    37   40    1    0     121.409     14.060      0.003      0.069      0.590
 C4   N1 #1      C5     2   40   37    0     128.756     11.734      0.011      0.099      0.300
 C5   N1 #1      C4    37   40    2    0     128.756     11.734      0.003      0.029      0.300
 N1   C1 #2      C2    40    1    3    0     100.206     -6.735      0.027     -0.135      0.300
 C2   C1 #2      N1     3    1   40    0     100.206     -6.735      0.029     -0.147      0.300
 N1   C1 #2      H1    40    1    5    0     111.990      2.120      0.027      0.048      0.335
 H1   C1 #2      N1     5    1   40    0     111.990      2.120      0.001      0.000      0.023
 N1   C1 #2      H2    40    1    5    0     111.990      2.120      0.027      0.048      0.335
 H2   C1 #2      N1     5    1   40    0     111.990      2.120      0.001      0.000      0.023
 C2   C1 #2      H1     3    1    5    0     109.500      1.115      0.029      0.013      0.157
 H1   C1 #2      C2     5    1    3    0     109.500      1.115      0.001      0.000      0.115
 C2   C1 #2      H2     3    1    5    0     109.500      1.115      0.029      0.013      0.157
 H2   C1 #2      C2     5    1    3    0     109.500      1.115      0.001      0.000      0.115
 H1   C1 #2      H2     5    1    5    0     112.890      4.054      0.001      0.001      0.115
 H2   C1 #2      H1     5    1    5    0     112.890      4.054      0.001      0.001      0.115
 C1   C2 #3      O1     1    3    7    0     126.456      2.046      0.029      0.023      0.154
 O1   C2 #3      C1     7    3    1    0     126.456      2.046      0.000      0.000      0.856
 C1   C2 #3      C3     1    3    2    2     110.472     -6.381      0.029     -0.114      0.246
 C3   C2 #3      C1     2    3    1    2     110.472     -6.381      0.010     -0.064      0.409
 O1   C2 #3      C3     7    3    2    1     123.073      0.450      0.000      0.000      0.794
 C3   C2 #3      O1     2    3    7    1     123.073      0.450      0.010      0.002      0.214
 C2   C3 #5      C4     3    2    2    2     103.968     -7.329      0.010     -0.020      0.112
 C4   C3 #5      C2     2    2    3    2     103.968     -7.329      0.004     -0.013      0.155
 C2   C3 #5      H3     3    2    5    1     125.547      8.256      0.010      0.053      0.264
 H3   C3 #5      C2     5    2    3    1     125.547      8.256     -0.010     -0.033      0.156
 C4   C3 #5      H3     2    2    5    0     130.485      9.481      0.004      0.022      0.207
 H3   C3 #5      C4     5    2    2    0     130.485      9.481     -0.010     -0.038      0.157
 N1   C4 #6      C3    40    2    2    0     115.520    -11.310      0.011     -0.124      0.390
 C3   C4 #6      N1     2    2   40    0     115.520    -11.310      0.004     -0.037      0.289
 N1   C4 #6      H4    40    2    5    0     120.586      8.264      0.011      0.108      0.463
 H4   C4 #6      N1     5    2   40    0     120.586      8.264     -0.001     -0.002      0.070
 C3   C4 #6      H4     2    2    5    0     123.895      2.891      0.004      0.007      0.207
 H4   C4 #6      C3     5    2    2    0     123.895      2.891     -0.001     -0.002      0.157
 N1   C5 #7      C6    40   37   37    0     121.968      0.335      0.003      0.003      0.901
 C6   C5 #7      N1    37   37   40    0     121.968      0.335      0.032      0.011      0.429
 N1   C5 #7      C10   40   37   37    0     121.735      0.102      0.003      0.001      0.901
 C10  C5 #7      N1    37   37   40    0     121.735      0.102      0.033      0.004      0.429
 C6   C5 #7      C10   37   37   37    0     116.297     -3.680      0.032      0.121     -0.411
 C10  C5 #7      C6    37   37   37    0     116.297     -3.680      0.033      0.127     -0.411
 C5   C6 #8      C7    37   37   37    0     122.012      2.035      0.032     -0.067     -0.411
 C7   C6 #8      C5    37   37   37    0     122.012      2.035      0.027     -0.057     -0.411
 C5   C6 #8      H5    37   37    5    0     120.959      0.388      0.032      0.008      0.250
 H5   C6 #8      C5     5   37   37    0     120.959      0.388      0.001      0.000      0.279
 C7   C6 #8      H5    37   37    5    0     117.028     -3.543      0.027     -0.060      0.250
 H5   C6 #8      C7     5   37   37    0     117.028     -3.543      0.001     -0.003      0.279
 C6   C7 #9      C8    37   37   37    0     120.179      0.202      0.027     -0.006     -0.411
 C8   C7 #9      C6    37   37   37    0     120.179      0.202      0.015     -0.003     -0.411
 C6   C7 #9      H9    37   37    5    0     119.783     -0.788      0.027     -0.013      0.250
 H9   C7 #9      C6     5   37   37    0     119.783     -0.788      0.003     -0.002      0.279
 C8   C7 #9      H9    37   37    5    0     120.039     -0.532      0.015     -0.005      0.250
 H9   C7 #9      C8     5   37   37    0     120.039     -0.532      0.003     -0.001      0.279
 C7   C8 #10     C9    37   37   37    0     119.349     -0.628      0.015      0.010     -0.411
 C9   C8 #10     C7    37   37   37    0     119.349     -0.628      0.015      0.010     -0.411
 C7   C8 #10     H6    37   37    5    0     120.312     -0.259      0.015     -0.002      0.250
 H6   C8 #10     C7     5   37   37    0     120.312     -0.259      0.002      0.000      0.279
 C9   C8 #10     H6    37   37    5    0     120.339     -0.232      0.015     -0.002      0.250
 H6   C8 #10     C9     5   37   37    0     120.339     -0.232      0.002      0.000      0.279
 C8   C9 #11     C10   37   37   37    0     120.144      0.167      0.015     -0.003     -0.411
 C10  C9 #11     C8    37   37   37    0     120.144      0.167      0.027     -0.005     -0.411
 C8   C9 #11     H7    37   37    5    0     120.004     -0.567      0.015     -0.005      0.250
 H7   C9 #11     C8     5   37   37    0     120.004     -0.567      0.003     -0.001      0.279
 C10  C9 #11     H7    37   37    5    0     119.853     -0.718      0.027     -0.012      0.250
 H7   C9 #11     C10    5   37   37    0     119.853     -0.718      0.003     -0.001      0.279
 C5   C10 #12    C9    37   37   37    0     122.019      2.042      0.033     -0.070     -0.411
 C9   C10 #12    C5    37   37   37    0     122.019      2.042      0.027     -0.057     -0.411
 C5   C10 #12    H8    37   37    5    0     121.044      0.473      0.033      0.010      0.250
 H8   C10 #12    C5     5   37   37    0     121.044      0.473      0.002      0.001      0.279
 C9   C10 #12    H8    37   37    5    0     116.937     -3.634      0.027     -0.061      0.250
 H8   C10 #12    C9     5   37   37    0     116.937     -3.634      0.002     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4455


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C5 #7          1 40  2 37         0.000       0.000     -0.005
 C1   N1   C5   C4 #6          1 40 37  2         0.000       0.000     -0.005
 C4   N1   C5   C1 #2          2 40 37  1         0.000       0.000     -0.005
 C1   C2   O1   C3 #5          1  3  7  2         0.000       0.000      0.138
 C1   C2   C3   O1 #4          1  3  2  7         0.000       0.000      0.138
 O1   C2   C3   C1 #2          7  3  2  1         0.000       0.000      0.138
 C2   C3   C4   H3 #15         3  2  2  5         0.000       0.000      0.012
 C2   C3   H3   C4 #6          3  2  5  2         0.000       0.000      0.012
 C4   C3   H3   C2 #3          2  2  5  3         0.000       0.000      0.012
 N1   C4   C3   H4 #16        40  2  2  5         0.000       0.000      0.012
 N1   C4   H4   C3 #5         40  2  5  2         0.000       0.000      0.012
 C3   C4   H4   N1 #1          2  2  5 40         0.000       0.000      0.012
 N1   C5   C6   C10 #12       40 37 37 37         0.000       0.000      0.046
 N1   C5   C10  C6 #8         40 37 37 37         0.000       0.000      0.046
 C6   C5   C10  N1 #1         37 37 37 40         0.000       0.000      0.046
 C5   C6   C7   H5 #17        37 37 37  5         0.000       0.000      0.015
 C5   C6   H5   C7 #9         37 37  5 37         0.000       0.000      0.015
 C7   C6   H5   C5 #7         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H9 #21        37 37 37  5         0.000       0.000      0.015
 C6   C7   H9   C8 #10        37 37  5 37         0.000       0.000      0.015
 C8   C7   H9   C6 #8         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H6 #18        37 37 37  5         0.000       0.000      0.015
 C7   C8   H6   C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C8   H6   C7 #9         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H7 #19        37 37 37  5         0.000       0.000      0.015
 C8   C9   H7   C10 #12       37 37  5 37         0.000       0.000      0.015
 C10  C9   H7   C8 #10        37 37  5 37         0.000       0.000      0.015
 C5   C10  C9   H8 #20        37 37 37  5         0.000       0.000      0.015
 C5   C10  H8   C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C10  H8   C5 #7         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      O1       40   1   3   7     0     180.000     0.000   0.000   0.400   0.400
 N1   C1 #2      C2 #3      C3       40   1   3   2     2       0.000     0.350   0.000   0.500   0.350
 N1   C4 #6      C3 #5      C2       40   2   2   3     0       0.000     0.000   0.000  12.000   0.000
 N1   C4 #6      C3 #5      H3       40   2   2   5     0    -179.999     0.000   0.000  12.000   0.000
 N1   C5 #7      C6 #8      C7       40  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N1   C5 #7      C6 #8      H5       40  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N1   C5 #7      C10 #12    C9       40  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N1   C5 #7      C10 #12    H8       40  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #1      C4 #6      C3        1  40   2   2     5       0.000     0.000   0.000   3.600   0.000
 C1   N1 #1      C4 #6      H4        1  40   2   5     0     180.000     0.000   0.000   3.700   0.000
 C1   N1 #1      C5 #7      C6        1  40  37  37     0    -180.000     0.000   0.000   4.336   0.370
 C1   N1 #1      C5 #7      C10       1  40  37  37     0       0.000     0.370   0.000   4.336   0.370
 C1   C2 #3      C3 #5      C4        1   3   2   2     1       0.000    -0.812  -0.325   1.553  -0.487
 C1   C2 #3      C3 #5      H3        1   3   2   5     1     179.999     0.000   0.213   1.728  -0.042
 C2   C1 #2      N1 #1      C4        3   1  40   2     5       0.000     0.297   0.000   0.000   0.297
 C2   C1 #2      N1 #1      C5        3   1  40  37     0     180.000     0.000   0.000   0.000   0.250
 C2   C3 #5      C4 #6      H4        3   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 O1   C2 #3      C1 #2      H1        7   3   1   5     0      62.137    -0.615   0.659  -1.407   0.308
 O1   C2 #3      C1 #2      H2        7   3   1   5     0     -62.137    -0.615   0.659  -1.407   0.308
 O1   C2 #3      C3 #5      C4        7   3   2   2     1    -180.000     0.000   0.362   1.978   0.000
 O1   C2 #3      C3 #5      H3        7   3   2   5     1       0.000     0.000   0.000   2.046   0.000
 C3   C2 #3      C1 #2      H1        2   3   1   5     2    -117.863     0.115   0.000   0.000   0.115
 C3   C2 #3      C1 #2      H2        2   3   1   5     2     117.863     0.115   0.000   0.000   0.115
 C3   C4 #6      N1 #1      C5        2   2  40  37     0    -180.000     0.000   0.000   3.700   0.000
 C4   N1 #1      C1 #2      H1        2  40   1   5     0     116.007     0.247   0.000   0.000   0.250
 C4   N1 #1      C1 #2      H2        2  40   1   5     0    -116.007     0.247   0.000   0.000   0.250
 C4   N1 #1      C5 #7      C6        2  40  37  37     0       0.000     0.000   0.000   4.000   0.000
 C4   N1 #1      C5 #7      C10       2  40  37  37     0     180.000     0.000   0.000   4.000   0.000
 C5   N1 #1      C1 #2      H1       37  40   1   5     0     -63.993     0.004   0.000   0.000   0.329
 C5   N1 #1      C1 #2      H2       37  40   1   5     0      63.993     0.004   0.000   0.000   0.329
 C5   N1 #1      C4 #6      H4       37  40   2   5     0       0.000     0.000   0.000   3.700   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H9       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H9       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C5 #7      C6 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 H3   C3 #5      C4 #6      H4        5   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 H5   C6 #8      C7 #9      H9        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H6   C8 #10     C7 #9      H9        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C8 #10     C9 #11     H7        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H7   C9 #11     C10 #12    H8        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.2944


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.013    19.847    38.739   -18.892    12.796     0.370

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      N1 #1       3.494   -0.057    0.153   -0.209   22.798  3.717  0.070 
 C4 #6      O1 #4       3.388    0.050    0.362   -0.312    2.064  3.916  0.061 
 C5 #7      C2 #3       3.656   -0.006    0.274   -0.280    3.324  4.095  0.067 
 C5 #7      C3 #5       3.650    0.041    0.375   -0.334   -0.913  4.193  0.068 
 C6 #8      C1 #2       3.806   -0.051    0.157   -0.208   -4.167  4.075  0.067 
 C6 #8      C2 #3       4.729   -0.042    0.010   -0.052   -5.155  4.095  0.067 
 C6 #8      C3 #5       4.333   -0.065    0.044   -0.109    1.541  4.193  0.068 
 C6 #8      C4 #6       3.013    1.793    2.942   -1.150    0.610  4.193  0.068 
 C7 #9      N1 #1       3.742   -0.043    0.186   -0.229    5.606  4.055  0.068 
 C7 #9      C4 #6       4.413   -0.062    0.035   -0.097    0.558  4.193  0.068 
 C8 #10     N1 #1       4.246   -0.063    0.038   -0.100    6.599  4.055  0.068 
 C8 #10     C5 #7       2.845    3.327    4.983   -1.656   -1.291  4.193  0.068 
 C9 #11     N1 #1       3.741   -0.043    0.186   -0.230    5.607  4.055  0.068 
 C9 #11     C1 #2       4.310   -0.060    0.032   -0.092   -4.913  4.075  0.067 
 C9 #11     C6 #8       2.774    4.257    6.200   -1.942    1.984  4.193  0.068 
 C10 #12    C1 #2       2.910    1.888    3.061   -1.173   -5.429  4.075  0.067 
 C10 #12    C2 #3       4.355   -0.059    0.030   -0.089   -5.593  4.095  0.067 
 C10 #12    C3 #5       4.736   -0.047    0.014   -0.061    1.411  4.193  0.068 
 C10 #12    C4 #6       3.769   -0.016    0.256   -0.272    0.489  4.193  0.068 
 C10 #12    C7 #9       2.773    4.270    6.216   -1.946    1.985  4.193  0.068 
 H1 #13     O1 #4       2.812    0.043    0.240   -0.197    0.000  3.280  0.036 
 H1 #13     C3 #5       3.176    0.058    0.213   -0.156    0.000  3.793  0.025 
 H1 #13     C4 #6       3.066    0.122    0.317   -0.196    0.000  3.793  0.025 
 H1 #13     C5 #7       2.867    0.345    0.646   -0.301    0.000  3.793  0.025 
 H1 #13     C10 #12     2.961    0.218    0.463   -0.245    0.000  3.793  0.025 
 H2 #14     O1 #4       2.812    0.043    0.240   -0.197    0.000  3.280  0.036 
 H2 #14     C3 #5       3.176    0.058    0.213   -0.156    0.000  3.793  0.025 
 H2 #14     C4 #6       3.066    0.122    0.317   -0.196    0.000  3.793  0.025 
 H2 #14     C5 #7       2.867    0.345    0.646   -0.301    0.000  3.793  0.025 
 H2 #14     C10 #12     2.961    0.218    0.463   -0.245    0.000  3.793  0.025 
 H3 #15     N1 #1       3.341   -0.024    0.067   -0.090   -6.269  3.563  0.030 
 H3 #15     C1 #2       3.495   -0.027    0.041   -0.068    4.533  3.599  0.028 
 H3 #15     O1 #4       2.772    0.066    0.282   -0.216   -7.545  3.280  0.036 
 H4 #16     C1 #2       3.358   -0.021    0.067   -0.088    4.715  3.599  0.028 
 H4 #16     C2 #3       3.273   -0.008    0.101   -0.108    5.560  3.633  0.027 
 H4 #16     C5 #7       2.813    0.441    0.781   -0.340    1.305  3.793  0.025 
 H4 #16     C6 #8       2.777    0.518    0.887   -0.369   -2.643  3.793  0.025 
 H4 #16     H3 #15      2.638    0.001    0.094   -0.093    2.084  2.970  0.022 
 H5 #17     N1 #1       2.718    0.368    0.711   -0.343   -7.680  3.563  0.030 
 H5 #17     C3 #5       4.063   -0.021    0.010   -0.031   -1.642  3.793  0.025 
 H5 #17     C4 #6       2.739    0.612    1.015   -0.403   -0.893  3.793  0.025 
 H5 #17     C8 #10      3.379   -0.001    0.103   -0.104   -1.634  3.793  0.025 
 H5 #17     C9 #11      3.858   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H5 #17     C10 #12     3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H5 #17     H4 #16      2.136    0.563    0.927   -0.363    3.418  2.970  0.022 
 H6 #18     C5 #7       3.931   -0.023    0.016   -0.039    1.251  3.793  0.025 
 H6 #18     C6 #8       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H6 #18     C10 #12     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #19     C5 #7       3.433   -0.009    0.085   -0.094    1.072  3.793  0.025 
 H7 #19     C6 #8       3.861   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H7 #19     C7 #9       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H7 #19     H6 #18      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H8 #20     N1 #1       2.717    0.370    0.714   -0.344   -7.683  3.563  0.030 
 H8 #20     C1 #2       2.577    0.772    1.259   -0.487    8.156  3.599  0.028 
 H8 #20     C6 #8       3.393   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #20     C7 #9       3.858   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H8 #20     C8 #10      3.379   -0.001    0.103   -0.104   -1.634  3.793  0.025 
 H8 #20     H1 #13      2.446    0.074    0.227   -0.152    0.000  2.970  0.022 
 H8 #20     H2 #14      2.446    0.074    0.227   -0.152    0.000  2.970  0.022 
 H8 #20     H7 #19      2.434    0.082    0.239   -0.157    2.256  2.970  0.022 
 H9 #21     C5 #7       3.432   -0.009    0.086   -0.094    1.073  3.793  0.025 
 H9 #21     C9 #11      3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H9 #21     C10 #12     3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H9 #21     H5 #17      2.434    0.082    0.239   -0.157    2.256  2.970  0.022 
 H9 #21     H6 #18      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEXGIZ

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3         6    O4 #4         7
 N1 #5        81    N2 #6        81    C1 #7        80    C2 #8        78
 C3 #9        78    C4 #10        1    C5 #11        3    C6 #12        1
 C7 #13        3    H1 #14       24    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CO   O2 #2       OC=O   O3 #3       OC=O   O4 #4       O=CO
 N1 #5       NIM+   N2 #6       NIM+   C1 #7       CIM+   C2 #8       C5  
 C3 #9       C5     C4 #10      CR     C5 #11      COO    C6 #12      CR  
 C7 #13      COO    H1 #14      HOCO   H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.650    O3 #3     -0.650    O4 #4     -0.570
 N1 #5     -0.764    N2 #6     -0.764    C1 #7      0.650    C2 #8      0.200
 C3 #9      0.200    C4 #10     0.575    C5 #11     0.659    C6 #12     0.575
 C7 #13     0.659    H1 #14     0.500    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 N1 #5      0.500    N2 #6      0.500    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     68.34325
 
 Bond Stretching          1.51664
 Angle Bending            8.50579
 Out-of-Plane Bending     0.12373
 Stretch-Bend             0.69145
 Bond Torsion
     Rotatable Bonds      2.60557
     Ring Bonds           0.00179
     Total Torsion        2.60736
 Nonbonded
     vdW Repulsion       21.80834
     vdW Attraction     -14.98148
     Net vdW              6.82686
 Electrostatic           48.07142
 
     RMS gradient =  2.65E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C5 #11         7    3     0      1.219    1.222   -0.003     0.006    12.950
 O2 #2      C5 #11         6    3     0      1.353    1.355   -0.002     0.002     5.801
 O2 #2      H1 #14         6   24     0      0.986    0.981    0.005     0.014     7.403
 O3 #3      C7 #13         6    3     0      1.353    1.355   -0.002     0.002     5.801
 O3 #3      H9 #22         6   24     0      0.986    0.981    0.005     0.014     7.403
 O4 #4      C7 #13         7    3     0      1.219    1.222   -0.003     0.006    12.950
 N1 #5      C1 #7         81   80     0      1.343    1.335    0.008     0.035     8.237
 N1 #5      C3 #9         81   78     0      1.385    1.381    0.004     0.005     5.046
 N1 #5      C4 #10        81    1     0      1.478    1.441    0.037     0.413     4.512
 N2 #6      C1 #7         81   80     0      1.343    1.335    0.008     0.035     8.237
 N2 #6      C2 #8         81   78     0      1.385    1.381    0.004     0.005     5.046
 N2 #6      C6 #12        81    1     0      1.478    1.441    0.037     0.413     4.512
 C1 #7      H2 #15        80    5     0      1.085    1.076    0.009     0.033     5.633
 C2 #8      C3 #9         78   78     0      1.367    1.374   -0.007     0.022     5.573
 C2 #8      H3 #16        78    5     0      1.077    1.080   -0.003     0.004     5.506
 C3 #9      H4 #17        78    5     0      1.077    1.080   -0.003     0.004     5.506
 C4 #10     C5 #11         1    3     0      1.522    1.492    0.030     0.249     4.190
 C4 #10     H5 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     H6 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     C7 #13         1    3     0      1.522    1.492    0.030     0.249     4.190
 C6 #12     H7 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #12     H8 #21         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.5166


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C5   O2 #2      H1     3    6   24    0     103.811    111.948     -8.137      0.894      0.583
 C7   O3 #3      H9     3    6   24    0     103.811    111.948     -8.137      0.894      0.583
 C1   N1 #5      C3    80   81   78    0     109.619    110.556     -0.937      0.019      0.957
 C1   N1 #5      C4    80   81    1    0     124.089    126.324     -2.235      0.099      0.895
 C3   N1 #5      C4    78   81    1    0     126.289    126.535     -0.246      0.001      0.879
 C1   N2 #6      C2    80   81   78    0     109.619    110.556     -0.937      0.019      0.957
 C1   N2 #6      C6    80   81    1    0     124.090    126.324     -2.234      0.099      0.895
 C2   N2 #6      C6    78   81    1    0     126.289    126.535     -0.246      0.001      0.879
 N1   C1 #7      N2    81   80   81    0     107.325    108.609     -1.284      0.044      1.205
 N1   C1 #7      H2    81   80    5    0     126.338    125.682      0.656      0.006      0.651
 N2   C1 #7      H2    81   80    5    0     126.338    125.682      0.656      0.006      0.651
 N2   C2 #8      C3    81   78   78    0     106.718    105.130      1.588      0.071      1.302
 N2   C2 #8      H3    81   78    5    0     119.631    109.881      9.750      1.053      0.542
 C3   C2 #8      H3    78   78    5    0     133.651    128.000      5.651      0.367      0.546
 N1   C3 #9      C2    81   78   78    0     106.718    105.130      1.588      0.071      1.302
 N1   C3 #9      H4    81   78    5    0     119.631    109.881      9.750      1.053      0.542
 C2   C3 #9      H4    78   78    5    0     133.652    128.000      5.652      0.367      0.546
 N1   C4 #10     C5    81    1    3    0     112.918    107.327      5.591      0.769      1.167
 N1   C4 #10     H5    81    1    5    0     108.424    107.870      0.554      0.005      0.721
 N1   C4 #10     H6    81    1    5    0     108.497    107.870      0.627      0.006      0.721
 C5   C4 #10     H5     3    1    5    0     109.041    108.385      0.656      0.006      0.650
 C5   C4 #10     H6     3    1    5    0     108.630    108.385      0.245      0.001      0.650
 H5   C4 #10     H6     5    1    5    0     109.279    108.836      0.443      0.002      0.516
 O1   C5 #11     O2     7    3    6    0     120.147    124.425     -4.278      0.477      1.155
 O1   C5 #11     C4     7    3    1    0     125.721    124.410      1.311      0.035      0.938
 O2   C5 #11     C4     6    3    1    0     114.065    109.716      4.349      0.419      1.043
 N2   C6 #12     C7    81    1    3    0     112.919    107.327      5.592      0.769      1.167
 N2   C6 #12     H7    81    1    5    0     108.424    107.870      0.554      0.005      0.721
 N2   C6 #12     H8    81    1    5    0     108.497    107.870      0.627      0.006      0.721
 C7   C6 #12     H7     3    1    5    0     109.041    108.385      0.656      0.006      0.650
 C7   C6 #12     H8     3    1    5    0     108.631    108.385      0.246      0.001      0.650
 H7   C6 #12     H8     5    1    5    0     109.278    108.836      0.442      0.002      0.516
 O3   C7 #13     O4     6    3    7    0     120.147    124.425     -4.278      0.477      1.155
 O3   C7 #13     C6     6    3    1    0     114.065    109.716      4.349      0.419      1.043
 O4   C7 #13     C6     7    3    1    0     125.721    124.410      1.311      0.035      0.938

     TOTAL ANGLE STRAIN ENERGY =     8.5058


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C5   O2 #2      H1     3    6   24    0     103.811     -8.137     -0.002      0.011      0.215
 H1   O2 #2      C5    24    6    3    0     103.811     -8.137      0.005     -0.007      0.064
 C7   O3 #3      H9     3    6   24    0     103.811     -8.137     -0.002      0.011      0.215
 H9   O3 #3      C7    24    6    3    0     103.811     -8.137      0.005     -0.007      0.064
 C1   N1 #5      C3    80   81   78    0     109.619     -0.937      0.008     -0.008      0.419
 C3   N1 #5      C1    78   81   80    0     109.619     -0.937      0.004     -0.003      0.366
 C1   N1 #5      C4    80   81    1    0     124.089     -2.235      0.008     -0.013      0.300
 C4   N1 #5      C1     1   81   80    0     124.089     -2.235      0.037     -0.062      0.300
 C3   N1 #5      C4    78   81    1    0     126.289     -0.246      0.004     -0.001      0.300
 C4   N1 #5      C3     1   81   78    0     126.289     -0.246      0.037     -0.007      0.300
 C1   N2 #6      C2    80   81   78    0     109.619     -0.937      0.008     -0.008      0.419
 C2   N2 #6      C1    78   81   80    0     109.619     -0.937      0.004     -0.003      0.366
 C1   N2 #6      C6    80   81    1    0     124.090     -2.234      0.008     -0.013      0.300
 C6   N2 #6      C1     1   81   80    0     124.090     -2.234      0.037     -0.062      0.300
 C2   N2 #6      C6    78   81    1    0     126.289     -0.246      0.004     -0.001      0.300
 C6   N2 #6      C2     1   81   78    0     126.289     -0.246      0.037     -0.007      0.300
 N1   C1 #7      N2    81   80   81    0     107.325     -1.284      0.008     -0.018      0.732
 N2   C1 #7      N1    81   80   81    0     107.325     -1.284      0.008     -0.018      0.732
 N1   C1 #7      H2    81   80    5    0     126.338      0.656      0.008      0.009      0.691
 H2   C1 #7      N1     5   80   81    0     126.338      0.656      0.009     -0.002     -0.101
 N2   C1 #7      H2    81   80    5    0     126.338      0.656      0.008      0.009      0.691
 H2   C1 #7      N2     5   80   81    0     126.338      0.656      0.009     -0.002     -0.101
 N2   C2 #8      C3    81   78   78    0     106.718      1.588      0.004      0.005      0.314
 C3   C2 #8      N2    78   78   81    0     106.718      1.588     -0.007      0.012     -0.398
 N2   C2 #8      H3    81   78    5    0     119.631      9.750      0.004      0.023      0.250
 H3   C2 #8      N2     5   78   81    0     119.631      9.750     -0.003     -0.006      0.083
 C3   C2 #8      H3    78   78    5    0     133.651      5.651     -0.007     -0.026      0.250
 H3   C2 #8      C3     5   78   78    0     133.651      5.651     -0.003     -0.012      0.279
 N1   C3 #9      C2    81   78   78    0     106.718      1.588      0.004      0.005      0.314
 C2   C3 #9      N1    78   78   81    0     106.718      1.588     -0.007      0.012     -0.398
 N1   C3 #9      H4    81   78    5    0     119.631      9.750      0.004      0.023      0.250
 H4   C3 #9      N1     5   78   81    0     119.631      9.750     -0.003     -0.006      0.083
 C2   C3 #9      H4    78   78    5    0     133.652      5.652     -0.007     -0.026      0.250
 H4   C3 #9      C2     5   78   78    0     133.652      5.652     -0.003     -0.012      0.279
 N1   C4 #10     C5    81    1    3    0     112.918      5.591      0.037      0.156      0.300
 C5   C4 #10     N1     3    1   81    0     112.918      5.591      0.030      0.125      0.300
 N1   C4 #10     H5    81    1    5    0     108.424      0.554      0.037      0.015      0.300
 H5   C4 #10     N1     5    1   81    0     108.424      0.554      0.001      0.000      0.100
 N1   C4 #10     H6    81    1    5    0     108.497      0.627      0.037      0.017      0.300
 H6   C4 #10     N1     5    1   81    0     108.497      0.627      0.002      0.000      0.100
 C5   C4 #10     H5     3    1    5    0     109.041      0.656      0.030      0.008      0.157
 H5   C4 #10     C5     5    1    3    0     109.041      0.656      0.001      0.000      0.115
 C5   C4 #10     H6     3    1    5    0     108.630      0.245      0.030      0.003      0.157
 H6   C4 #10     C5     5    1    3    0     108.630      0.245      0.002      0.000      0.115
 H5   C4 #10     H6     5    1    5    0     109.279      0.443      0.001      0.000      0.115
 H6   C4 #10     H5     5    1    5    0     109.279      0.443      0.002      0.000      0.115
 O1   C5 #11     O2     7    3    6    0     120.147     -4.278     -0.003      0.016      0.578
 O2   C5 #11     O1     6    3    7    0     120.147     -4.278     -0.002      0.013      0.494
 O1   C5 #11     C4     7    3    1    0     125.721      1.311     -0.003     -0.007      0.856
 C4   C5 #11     O1     1    3    7    0     125.721      1.311      0.030      0.015      0.154
 O2   C5 #11     C4     6    3    1    0     114.065      4.349     -0.002     -0.019      0.732
 C4   C5 #11     O2     1    3    6    0     114.065      4.349      0.030      0.109      0.338
 N2   C6 #12     C7    81    1    3    0     112.919      5.592      0.037      0.156      0.300
 C7   C6 #12     N2     3    1   81    0     112.919      5.592      0.030      0.125      0.300
 N2   C6 #12     H7    81    1    5    0     108.424      0.554      0.037      0.015      0.300
 H7   C6 #12     N2     5    1   81    0     108.424      0.554      0.001      0.000      0.100
 N2   C6 #12     H8    81    1    5    0     108.497      0.627      0.037      0.017      0.300
 H8   C6 #12     N2     5    1   81    0     108.497      0.627      0.002      0.000      0.100
 C7   C6 #12     H7     3    1    5    0     109.041      0.656      0.030      0.008      0.157
 H7   C6 #12     C7     5    1    3    0     109.041      0.656      0.001      0.000      0.115
 C7   C6 #12     H8     3    1    5    0     108.631      0.246      0.030      0.003      0.157
 H8   C6 #12     C7     5    1    3    0     108.631      0.246      0.002      0.000      0.115
 H7   C6 #12     H8     5    1    5    0     109.278      0.442      0.001      0.000      0.115
 H8   C6 #12     H7     5    1    5    0     109.278      0.442      0.002      0.000      0.115
 O3   C7 #13     O4     6    3    7    0     120.147     -4.278     -0.002      0.013      0.494
 O4   C7 #13     O3     7    3    6    0     120.147     -4.278     -0.003      0.016      0.578
 O3   C7 #13     C6     6    3    1    0     114.065      4.349     -0.002     -0.019      0.732
 C6   C7 #13     O3     1    3    6    0     114.065      4.349      0.030      0.109      0.338
 O4   C7 #13     C6     7    3    1    0     125.721      1.311     -0.003     -0.007      0.856
 C6   C7 #13     O4     1    3    7    0     125.721      1.311      0.030      0.015      0.154

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6915


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   C4 #10        80 81 78  1        -0.402       0.000      0.025
 C1   N1   C4   C3 #9         80 81  1 78         0.457       0.000      0.025
 C3   N1   C4   C1 #7         78 81  1 80        -0.469       0.000      0.025
 C1   N2   C2   C6 #12        80 81 78  1        -0.403       0.000      0.025
 C1   N2   C6   C2 #8         80 81  1 78         0.458       0.000      0.025
 C2   N2   C6   C1 #7         78 81  1 80        -0.471       0.000      0.025
 N1   C1   N2   H2 #15        81 80 81  5         0.000       0.000      0.057
 N1   C1   H2   N2 #6         81 80  5 81         0.000       0.000      0.057
 N2   C1   H2   N1 #5         81 80  5 81         0.000       0.000      0.057
 N2   C2   C3   H3 #16        81 78 78  5         0.104       0.000      0.046
 N2   C2   H3   C3 #9         81 78  5 78        -0.115       0.000      0.046
 C3   C2   H3   N2 #6         78 78  5 81         0.138       0.000      0.046
 N1   C3   C2   H4 #17        81 78 78  5         0.104       0.000      0.046
 N1   C3   H4   C2 #8         81 78  5 78        -0.115       0.000      0.046
 C2   C3   H4   N1 #5         78 78  5 81         0.138       0.000      0.046
 O1   C5   O2   C4 #10         7  3  6  1         2.562       0.020      0.141
 O1   C5   C4   O2 #2          7  3  1  6        -2.729       0.023      0.141
 O2   C5   C4   O1 #1          6  3  1  7         2.426       0.018      0.141
 O3   C7   O4   C6 #12         6  3  7  1        -2.562       0.020      0.141
 O3   C7   C6   O4 #4          6  3  1  7         2.426       0.018      0.141
 O4   C7   C6   O3 #3          7  3  1  6        -2.729       0.023      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1237


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C5 #11     O2 #2      H1        7   3   6  24     0       1.513     1.608   1.662   6.152  -0.058
 O1   C5 #11     C4 #10     N1        7   3   1  81     0    -147.410     0.343   0.000   0.400   0.400
 O1   C5 #11     C4 #10     H5        7   3   1   5     0      91.998    -0.917   0.659  -1.407   0.308
 O1   C5 #11     C4 #10     H6        7   3   1   5     0     -27.010     0.511   0.659  -1.407   0.308
 O2   C5 #11     C4 #10     N1        6   3   1  81     0      35.579     0.242   0.000   0.400   0.300
 O2   C5 #11     C4 #10     H5        6   3   1   5     0     -85.013    -0.497   0.000  -0.624   0.330
 O2   C5 #11     C4 #10     H6        6   3   1   5     0     155.979     0.011   0.000  -0.624   0.330
 O3   C7 #13     C6 #12     N2        6   3   1  81     0      35.579     0.242   0.000   0.400   0.300
 O3   C7 #13     C6 #12     H7        6   3   1   5     0     -85.013    -0.497   0.000  -0.624   0.330
 O3   C7 #13     C6 #12     H8        6   3   1   5     0     155.979     0.011   0.000  -0.624   0.330
 O4   C7 #13     O3 #3      H9        7   3   6  24     0       1.514     1.608   1.662   6.152  -0.058
 O4   C7 #13     C6 #12     N2        7   3   1  81     0    -147.410     0.343   0.000   0.400   0.400
 O4   C7 #13     C6 #12     H7        7   3   1   5     0      91.998    -0.917   0.659  -1.407   0.308
 O4   C7 #13     C6 #12     H8        7   3   1   5     0     -27.010     0.511   0.659  -1.407   0.308
 N1   C1 #7      N2 #6      C2       81  80  81  78     0       0.105     0.000   0.000   4.000   0.000
 N1   C1 #7      N2 #6      C6       81  80  81   1     0     179.619     0.000   0.000   4.000   0.000
 N1   C3 #9      C2 #8      N2       81  78  78  81     0       0.327     0.000   0.000   7.000   0.000
 N1   C3 #9      C2 #8      H3       81  78  78   5     0    -179.818     0.000   0.000   7.000   0.000
 N2   C1 #7      N1 #5      C3       81  80  81  78     0       0.104     0.000   0.000   4.000   0.000
 N2   C1 #7      N1 #5      C4       81  80  81   1     0     179.619     0.000   0.000   4.000   0.000
 N2   C2 #8      C3 #9      H4       81  78  78   5     0    -179.818     0.000   0.000   7.000   0.000
 C1   N1 #5      C3 #9      C2       80  81  78  78     0      -0.274     0.000   0.000   4.000   0.000
 C1   N1 #5      C3 #9      H4       80  81  78   5     0     179.846     0.000   0.000   4.000   0.000
 C1   N1 #5      C4 #10     C5       80  81   1   3     0     -68.101     0.000   0.000   0.000   0.000
 C1   N1 #5      C4 #10     H5       80  81   1   5     0      52.842     0.000   0.000   0.000   0.000
 C1   N1 #5      C4 #10     H6       80  81   1   5     0     171.423     0.000   0.000   0.000   0.000
 C1   N2 #6      C2 #8      C3       80  81  78  78     0      -0.274     0.000   0.000   4.000   0.000
 C1   N2 #6      C2 #8      H3       80  81  78   5     0     179.846     0.000   0.000   4.000   0.000
 C1   N2 #6      C6 #12     C7       80  81   1   3     0     -68.100     0.000   0.000   0.000   0.000
 C1   N2 #6      C6 #12     H7       80  81   1   5     0      52.843     0.000   0.000   0.000   0.000
 C1   N2 #6      C6 #12     H8       80  81   1   5     0     171.423     0.000   0.000   0.000   0.000
 C2   N2 #6      C1 #7      H2       78  81  80   5     0    -179.895     0.000   0.000   4.000   0.000
 C2   N2 #6      C6 #12     C7       78  81   1   3     0     111.332     0.000   0.000   0.000   0.000
 C2   N2 #6      C6 #12     H7       78  81   1   5     0    -127.726     0.000   0.000   0.000   0.000
 C2   N2 #6      C6 #12     H8       78  81   1   5     0      -9.145     0.000   0.000   0.000   0.000
 C2   C3 #9      N1 #5      C4       78  78  81   1     0    -179.775     0.000   0.000   4.000   0.000
 C3   N1 #5      C1 #7      H2       78  81  80   5     0    -179.895     0.000   0.000   4.000   0.000
 C3   N1 #5      C4 #10     C5       78  81   1   3     0     111.332     0.000   0.000   0.000   0.000
 C3   N1 #5      C4 #10     H5       78  81   1   5     0    -127.725     0.000   0.000   0.000   0.000
 C3   N1 #5      C4 #10     H6       78  81   1   5     0      -9.144     0.000   0.000   0.000   0.000
 C3   C2 #8      N2 #6      C6       78  78  81   1     0    -179.775     0.000   0.000   4.000   0.000
 C4   N1 #5      C1 #7      H2        1  81  80   5     0      -0.380     0.000   0.000   4.000   0.000
 C4   N1 #5      C3 #9      H4        1  81  78   5     0       0.345     0.000   0.000   4.000   0.000
 C4   C5 #11     O2 #2      H1        1   3   6  24     0     178.708     0.002  -1.166   5.078  -0.545
 C6   N2 #6      C1 #7      H2        1  81  80   5     0      -0.381     0.000   0.000   4.000   0.000
 C6   N2 #6      C2 #8      H3        1  81  78   5     0       0.345     0.000   0.000   4.000   0.000
 C6   C7 #13     O3 #3      H9        1   3   6  24     0     178.708     0.002  -1.166   5.078  -0.545
 H3   C2 #8      C3 #9      H4        5  78  78   5     0       0.038     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.6074


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.504     6.827    21.808   -14.981    48.071     2.606

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      O1 #1       3.605   -0.073    0.070   -0.143   29.675  3.592  0.073 
 N1 #5      O2 #2       2.768    0.888    1.729   -0.841   43.897  3.621  0.074 
 N1 #5      O3 #3       3.955   -0.059    0.023   -0.083   41.176  3.621  0.074 
 N2 #6      O2 #2       3.955   -0.059    0.023   -0.083   41.176  3.621  0.074 
 N2 #6      O3 #3       2.768    0.888    1.729   -0.841   43.896  3.621  0.074 
 N2 #6      O4 #4       3.605   -0.073    0.070   -0.143   29.675  3.592  0.073 
 C1 #7      O2 #2       2.849    0.872    1.675   -0.803  -48.392  3.742  0.069 
 C1 #7      O3 #3       2.849    0.872    1.675   -0.803  -48.391  3.742  0.069 
 C2 #8      O2 #2       4.498   -0.041    0.011   -0.052   -9.493  3.936  0.063 
 C2 #8      O3 #3       3.895   -0.063    0.072   -0.134  -10.944  3.936  0.063 
 C3 #9      O2 #2       3.895   -0.063    0.072   -0.134  -10.944  3.936  0.063 
 C3 #9      O3 #3       4.498   -0.041    0.011   -0.052   -9.493  3.936  0.063 
 C4 #10     N2 #6       3.590   -0.056    0.149   -0.204  -30.056  3.819  0.068 
 C4 #10     C2 #8       3.645   -0.009    0.266   -0.275    7.751  4.075  0.067 
 C5 #11     N2 #6       4.312   -0.049    0.015   -0.064  -38.330  3.846  0.068 
 C5 #11     C1 #7       3.164    0.374    0.935   -0.561   33.197  3.938  0.068 
 C5 #11     C2 #8       4.529   -0.051    0.018   -0.069    9.559  4.095  0.067 
 C5 #11     C3 #9       3.564    0.041    0.372   -0.331    9.083  4.095  0.067 
 C6 #12     N1 #5       3.590   -0.056    0.149   -0.204  -30.056  3.819  0.068 
 C6 #12     C3 #9       3.645   -0.009    0.266   -0.275    7.751  4.075  0.067 
 C7 #13     N1 #5       4.312   -0.049    0.015   -0.064  -38.330  3.846  0.068 
 C7 #13     C1 #7       3.164    0.374    0.935   -0.561   33.197  3.938  0.068 
 C7 #13     C2 #8       3.564    0.041    0.372   -0.331    9.083  4.095  0.067 
 C7 #13     C3 #9       4.529   -0.051    0.018   -0.069    9.559  4.095  0.067 
 H1 #14     O1 #1       2.203   -0.006    0.069   -0.075  -31.509  2.443  0.019 
 H1 #14     C4 #10      3.223   -0.033    0.041   -0.074   21.879  3.276  0.033 
 H2 #15     O2 #2       2.634    0.247    0.567   -0.320  -12.063  3.325  0.035 
 H2 #15     O3 #3       2.634    0.247    0.567   -0.320  -12.063  3.325  0.035 
 H2 #15     C2 #8       3.279    0.021    0.148   -0.127    2.244  3.793  0.025 
 H2 #15     C3 #9       3.279    0.021    0.148   -0.127    2.244  3.793  0.025 
 H2 #15     C4 #10      2.836    0.215    0.478   -0.263    7.444  3.599  0.028 
 H2 #15     C5 #11      3.218    0.003    0.124   -0.121   10.045  3.633  0.027 
 H2 #15     C6 #12      2.836    0.215    0.478   -0.263    7.444  3.599  0.028 
 H2 #15     C7 #13      3.218    0.003    0.124   -0.121   10.045  3.633  0.027 
 H3 #16     N1 #5       3.275   -0.031    0.055   -0.085   -8.584  3.409  0.033 
 H3 #16     C1 #7       3.233   -0.011    0.097   -0.108    7.397  3.563  0.029 
 H3 #16     C6 #12      2.804    0.256    0.540   -0.284    7.528  3.599  0.028 
 H3 #16     C7 #13      3.812   -0.025    0.015   -0.040    8.499  3.633  0.027 
 H4 #17     N2 #6       3.275   -0.031    0.055   -0.085   -8.584  3.409  0.033 
 H4 #17     C1 #7       3.233   -0.011    0.097   -0.108    7.397  3.563  0.029 
 H4 #17     C4 #10      2.804    0.256    0.540   -0.283    7.528  3.599  0.028 
 H4 #17     C5 #11      3.812   -0.025    0.015   -0.040    8.499  3.633  0.027 
 H4 #17     H3 #16      2.853   -0.020    0.036   -0.056    1.930  2.970  0.022 
 H5 #18     O1 #1       2.972   -0.014    0.124   -0.138    0.000  3.280  0.036 
 H5 #18     O2 #2       2.877    0.029    0.210   -0.181    0.000  3.325  0.035 
 H5 #18     C1 #7       2.749    0.303    0.612   -0.309    0.000  3.563  0.029 
 H5 #18     C3 #9       3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H5 #18     H2 #15      2.801   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H6 #19     O1 #1       2.627    0.211    0.517   -0.306    0.000  3.280  0.036 
 H6 #19     O2 #2       3.288   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H6 #19     C1 #7       3.353   -0.024    0.062   -0.086    0.000  3.563  0.029 
 H6 #19     C2 #8       3.953   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H6 #19     C3 #9       2.652    0.881    1.377   -0.496    0.000  3.793  0.025 
 H6 #19     H4 #17      2.458    0.066    0.214   -0.147    0.000  2.970  0.022 
 H7 #20     O3 #3       2.877    0.029    0.210   -0.181    0.000  3.325  0.035 
 H7 #20     O4 #4       2.972   -0.014    0.124   -0.138    0.000  3.280  0.036 
 H7 #20     C1 #7       2.749    0.303    0.612   -0.309    0.000  3.563  0.029 
 H7 #20     C2 #8       3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H7 #20     H2 #15      2.801   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H8 #21     O3 #3       3.288   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H8 #21     O4 #4       2.627    0.211    0.517   -0.306    0.000  3.280  0.036 
 H8 #21     C1 #7       3.353   -0.024    0.062   -0.086    0.000  3.563  0.029 
 H8 #21     C2 #8       2.652    0.881    1.377   -0.496    0.000  3.793  0.025 
 H8 #21     C3 #9       3.953   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H8 #21     H3 #16      2.458    0.066    0.214   -0.147    0.000  2.970  0.022 
 H9 #22     O4 #4       2.203   -0.006    0.069   -0.075  -31.509  2.443  0.019 
 H9 #22     C6 #12      3.223   -0.033    0.041   -0.074   21.879  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GEYWOW

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND          10          15
  EXOCYCLIC MULT BOND          11          12
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3         7    O4 #4         6
 N1 #5        69    N2 #6        69    N3 #7        10    C1 #8        37
 C2 #9        37    C3 #10       37    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14       37    C8 #15       37    C9 #16        3
 C10 #17       1    C11 #18       1    C12 #19       1    H1 #20       21
 H2 #21       28    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H13 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OXN    O2 #2       OXN    O3 #3       O=CN   O4 #4       OR  
 N1 #5       NPOX   N2 #6       NPOX   N3 #7       NC=O   C1 #8       CB  
 C2 #9       CB     C3 #10      CB     C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CB     C8 #15      CB     C9 #16      C=ON
 C10 #17     CR     C11 #18     CR     C12 #19     CR     H1 #20      HOR 
 H2 #21      HNCO   H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H13 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.750    O2 #2     -0.750    O3 #3     -0.570    O4 #4     -0.680
 N1 #5      0.571    N2 #6      0.571    N3 #7     -0.730    C1 #8      0.176
 C2 #9     -0.054    C3 #10     0.089    C4 #11     0.089    C5 #12    -0.150
 C6 #13    -0.150    C7 #14    -0.150    C8 #15    -0.150    C9 #16     0.544
 C10 #17    0.300    C11 #18    0.280    C12 #19    0.143    H1 #20     0.400
 H2 #21     0.370    H3 #22     0.150    H4 #23     0.150    H5 #24     0.150
 H6 #25     0.150    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     11.93576
 
 Bond Stretching          7.44594
 Angle Bending            6.55328
 Out-of-Plane Bending    -0.56340
 Stretch-Bend            -2.35746
 Bond Torsion
     Rotatable Bonds      0.16864
     Ring Bonds           0.08289
     Total Torsion        0.25154
 Nonbonded
     vdW Repulsion       84.78905
     vdW Attraction     -40.32149
     Net vdW             44.46755
 Electrostatic          -43.86169
 
     RMS gradient =  2.15E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #5         32   69     0      1.286    1.261    0.025     0.259     6.098
 O2 #2      N2 #6         32   69     0      1.277    1.261    0.016     0.107     6.098
 O3 #3      C9 #16         7    3     0      1.226    1.222    0.004     0.015    12.950
 O4 #4      C11 #18        6    1     0      1.425    1.418    0.007     0.019     5.047
 O4 #4      H1 #20         6   21     0      0.972    0.972    0.000     0.000     7.794
 N1 #5      C1 #8         69   37     0      1.395    1.352    0.043     0.664     5.396
 N1 #5      C4 #11        69   37     0      1.412    1.352    0.060     1.260     5.396
 N2 #6      C2 #9         69   37     0      1.391    1.352    0.039     0.557     5.396
 N2 #6      C3 #10        69   37     0      1.411    1.352    0.059     1.210     5.396
 N3 #7      C9 #16        10    3     0      1.373    1.369    0.004     0.006     5.829
 N3 #7      C10 #17       10    1     0      1.451    1.436    0.015     0.077     4.664
 N3 #7      H2 #21        10   28     0      1.027    1.015    0.012     0.062     6.663
 C1 #8      C2 #9         37   37     0      1.411    1.374    0.037     0.517     5.573
 C1 #8      C9 #16        37    3     1      1.489    1.457    0.032     0.304     4.488
 C2 #9      C12 #19       37    1     0      1.502    1.486    0.016     0.089     4.957
 C3 #10     C4 #11        37   37     0      1.410    1.374    0.036     0.497     5.573
 C3 #10     C8 #15        37   37     0      1.414    1.374    0.040     0.593     5.573
 C4 #11     C5 #12        37   37     0      1.415    1.374    0.041     0.619     5.573
 C5 #12     C6 #13        37   37     0      1.395    1.374    0.021     0.170     5.573
 C5 #12     H3 #22        37    5     0      1.091    1.084    0.007     0.016     5.306
 C6 #13     C7 #14        37   37     0      1.389    1.374    0.015     0.088     5.573
 C6 #13     H4 #23        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #14     C8 #15        37   37     0      1.395    1.374    0.021     0.165     5.573
 C7 #14     H5 #24        37    5     0      1.088    1.084    0.004     0.006     5.306
 C8 #15     H6 #25        37    5     0      1.091    1.084    0.007     0.018     5.306
 C10 #17    C11 #18        1    1     0      1.528    1.508    0.020     0.113     4.258
 C10 #17    H7 #26         1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #17    H8 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #18    H9 #28         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #18    H10 #29        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #19    H11 #30        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #19    H12 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #19    H13 #32        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     7.4459


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C11  O4 #4      H1     1    6   21    0     107.005    106.503      0.502      0.004      0.793
 O1   N1 #5      C1    32   69   37    0     122.206    121.777      0.429      0.005      1.123
 O1   N1 #5      C4    32   69   37    0     118.538    121.777     -3.239      0.264      1.123
 C1   N1 #5      C4    37   69   37    0     119.256    116.447      2.809      0.207      1.223
 O2   N2 #6      C2    32   69   37    0     120.464    121.777     -1.313      0.043      1.123
 O2   N2 #6      C3    32   69   37    0     119.406    121.777     -2.371      0.141      1.123
 C2   N2 #6      C3    37   69   37    0     120.130    116.447      3.683      0.354      1.223
 C9   N3 #7      C10    3   10    1    0     121.814    119.600      2.214      0.087      0.821
 C9   N3 #7      H2     3   10   28    0     115.648    120.277     -4.629      0.279      0.575
 C10  N3 #7      H2     1   10   28    0     118.175    120.066     -1.891      0.044      0.552
 N1   C1 #8      C2    69   37   37    0     121.073    116.778      4.295      0.342      0.872
 N1   C1 #8      C9    69   37    3    1     117.795    111.916      5.879      0.813      1.119
 C2   C1 #8      C9    37   37    3    1     121.129    114.475      6.654      0.739      0.798
 N2   C2 #9      C1    69   37   37    0     119.636    116.778      2.858      0.153      0.872
 N2   C2 #9      C12   69   37    1    0     117.093    115.506      1.587      0.057      1.038
 C1   C2 #9      C12   37   37    1    0     123.271    120.419      2.852      0.140      0.803
 N2   C3 #10     C4    69   37   37    0     119.960    116.778      3.182      0.189      0.872
 N2   C3 #10     C8    69   37   37    0     121.131    116.778      4.353      0.351      0.872
 C4   C3 #10     C8    37   37   37    0     118.909    119.977     -1.068      0.017      0.669
 N1   C4 #11     C3    69   37   37    0     119.917    116.778      3.139      0.184      0.872
 N1   C4 #11     C5    69   37   37    0     121.310    116.778      4.532      0.380      0.872
 C3   C4 #11     C5    37   37   37    0     118.772    119.977     -1.205      0.021      0.669
 C4   C5 #12     C6    37   37   37    0     121.376    119.977      1.399      0.028      0.669
 C4   C5 #12     H3    37   37    5    0     119.718    120.571     -0.853      0.009      0.563
 C6   C5 #12     H3    37   37    5    0     118.907    120.571     -1.664      0.035      0.563
 C5   C6 #13     C7    37   37   37    0     119.801    119.977     -0.176      0.000      0.669
 C5   C6 #13     H4    37   37    5    0     120.032    120.571     -0.539      0.004      0.563
 C7   C6 #13     H4    37   37    5    0     120.167    120.571     -0.404      0.002      0.563
 C6   C7 #14     C8    37   37   37    0     119.784    119.977     -0.193      0.001      0.669
 C6   C7 #14     H5    37   37    5    0     120.242    120.571     -0.329      0.001      0.563
 C8   C7 #14     H5    37   37    5    0     119.975    120.571     -0.596      0.004      0.563
 C3   C8 #15     C7    37   37   37    0     121.358    119.977      1.381      0.028      0.669
 C3   C8 #15     H6    37   37    5    0     119.556    120.571     -1.015      0.013      0.563
 C7   C8 #15     H6    37   37    5    0     119.086    120.571     -1.485      0.028      0.563
 O3   C9 #16     N3     7    3   10    0     122.557    127.152     -4.595      0.433      0.907
 O3   C9 #16     C1     7    3   37    1     120.141    119.968      0.173      0.000      0.734
 N3   C9 #16     C1    10    3   37    1     117.301    112.495      4.806      0.539      1.101
 N3   C10 #17    C11   10    1    1    0     112.281    109.960      2.321      0.122      1.050
 N3   C10 #17    H7    10    1    5    0     107.544    107.646     -0.102      0.000      0.740
 N3   C10 #17    H8    10    1    5    0     107.639    107.646     -0.007      0.000      0.740
 C11  C10 #17    H7     1    1    5    0     110.651    110.549      0.102      0.000      0.636
 C11  C10 #17    H8     1    1    5    0     110.172    110.549     -0.377      0.002      0.636
 H7   C10 #17    H8     5    1    5    0     108.412    108.836     -0.424      0.002      0.516
 O4   C11 #18    C10    6    1    1    0     110.530    108.133      2.397      0.123      0.992
 O4   C11 #18    H9     6    1    5    0     108.402    108.577     -0.175      0.001      0.781
 O4   C11 #18    H10    6    1    5    0     108.093    108.577     -0.484      0.004      0.781
 C10  C11 #18    H9     1    1    5    0     110.826    110.549      0.277      0.001      0.636
 C10  C11 #18    H10    1    1    5    0     109.973    110.549     -0.576      0.005      0.636
 H9   C11 #18    H10    5    1    5    0     108.948    108.836      0.112      0.000      0.516
 C2   C12 #19    H11   37    1    5    0     110.508    109.491      1.017      0.014      0.627
 C2   C12 #19    H12   37    1    5    0     110.081    109.491      0.590      0.005      0.627
 C2   C12 #19    H13   37    1    5    0     113.235    109.491      3.744      0.188      0.627
 H11  C12 #19    H12    5    1    5    0     109.718    108.836      0.882      0.009      0.516
 H11  C12 #19    H13    5    1    5    0     105.627    108.836     -3.209      0.119      0.516
 H12  C12 #19    H13    5    1    5    0     107.521    108.836     -1.315      0.020      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.5533


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C11  O4 #4      H1     1    6   21    0     107.005      0.502      0.007      0.002      0.256
 H1   O4 #4      C11   21    6    1    0     107.005      0.502      0.000      0.000      0.143
 O1   N1 #5      C1    32   69   37    0     122.206      0.429      0.025      0.027      1.018
 C1   N1 #5      O1    37   69   32    0     122.206      0.429      0.043      0.019      0.418
 O1   N1 #5      C4    32   69   37    0     118.538     -3.239      0.025     -0.206      1.018
 C4   N1 #5      O1    37   69   32    0     118.538     -3.239      0.060     -0.206      0.418
 C1   N1 #5      C4    37   69   37    0     119.256      2.809      0.043     -0.051     -0.169
 C4   N1 #5      C1    37   69   37    0     119.256      2.809      0.060     -0.072     -0.169
 O2   N2 #6      C2    32   69   37    0     120.464     -1.313      0.016     -0.053      1.018
 C2   N2 #6      O2    37   69   32    0     120.464     -1.313      0.039     -0.054      0.418
 O2   N2 #6      C3    32   69   37    0     119.406     -2.371      0.016     -0.096      1.018
 C3   N2 #6      O2    37   69   32    0     119.406     -2.371      0.059     -0.147      0.418
 C2   N2 #6      C3    37   69   37    0     120.130      3.683      0.039     -0.062     -0.169
 C3   N2 #6      C2    37   69   37    0     120.130      3.683      0.059     -0.093     -0.169
 C9   N3 #7      C10    3   10    1    0     121.814      2.214      0.004      0.007      0.340
 C10  N3 #7      C9     1   10    3    0     121.814      2.214      0.015     -0.002     -0.021
 C9   N3 #7      H2     3   10   28    0     115.648     -4.629      0.004     -0.006      0.137
 H2   N3 #7      C9    28   10    3    0     115.648     -4.629      0.012     -0.009      0.066
 C10  N3 #7      H2     1   10   28    0     118.175     -1.891      0.015     -0.011      0.155
 H2   N3 #7      C10   28   10    1    0     118.175     -1.891      0.012      0.003     -0.051
 N1   C1 #8      C2    69   37   37    0     121.073      4.295      0.043     -0.259     -0.555
 C2   C1 #8      N1    37   37   69    0     121.073      4.295      0.037     -0.098     -0.244
 N1   C1 #8      C9    69   37    3    1     117.795      5.879      0.043      0.191      0.300
 C9   C1 #8      N1     3   37   69    1     117.795      5.879      0.032      0.140      0.300
 C2   C1 #8      C9    37   37    3    1     121.129      6.654      0.037      0.135      0.217
 C9   C1 #8      C2     3   37   37    1     121.129      6.654      0.032      0.095      0.179
 N2   C2 #9      C1    69   37   37    0     119.636      2.858      0.039     -0.157     -0.555
 C1   C2 #9      N2    37   37   69    0     119.636      2.858      0.037     -0.065     -0.244
 N2   C2 #9      C12   69   37    1    0     117.093      1.587      0.039      0.047      0.300
 C12  C2 #9      N2     1   37   69    0     117.093      1.587      0.016      0.019      0.300
 C1   C2 #9      C12   37   37    1    0     123.271      2.852      0.037      0.083      0.311
 C12  C2 #9      C1     1   37   37    0     123.271      2.852      0.016      0.056      0.485
 N2   C3 #10     C4    69   37   37    0     119.960      3.182      0.059     -0.263     -0.555
 C4   C3 #10     N2    37   37   69    0     119.960      3.182      0.036     -0.071     -0.244
 N2   C3 #10     C8    69   37   37    0     121.131      4.353      0.059     -0.359     -0.555
 C8   C3 #10     N2    37   37   69    0     121.131      4.353      0.040     -0.107     -0.244
 C4   C3 #10     C8    37   37   37    0     118.909     -1.068      0.036      0.040     -0.411
 C8   C3 #10     C4    37   37   37    0     118.909     -1.068      0.040      0.044     -0.411
 N1   C4 #11     C3    69   37   37    0     119.917      3.139      0.060     -0.265     -0.555
 C3   C4 #11     N1    37   37   69    0     119.917      3.139      0.036     -0.070     -0.244
 N1   C4 #11     C5    69   37   37    0     121.310      4.532      0.060     -0.382     -0.555
 C5   C4 #11     N1    37   37   69    0     121.310      4.532      0.041     -0.114     -0.244
 C3   C4 #11     C5    37   37   37    0     118.772     -1.205      0.036      0.045     -0.411
 C5   C4 #11     C3    37   37   37    0     118.772     -1.205      0.041      0.051     -0.411
 C4   C5 #12     C6    37   37   37    0     121.376      1.399      0.041     -0.059     -0.411
 C6   C5 #12     C4    37   37   37    0     121.376      1.399      0.021     -0.030     -0.411
 C4   C5 #12     H3    37   37    5    0     119.718     -0.853      0.041     -0.022      0.250
 H3   C5 #12     C4     5   37   37    0     119.718     -0.853      0.007     -0.004      0.279
 C6   C5 #12     H3    37   37    5    0     118.907     -1.664      0.021     -0.022      0.250
 H3   C5 #12     C6     5   37   37    0     118.907     -1.664      0.007     -0.008      0.279
 C5   C6 #13     C7    37   37   37    0     119.801     -0.176      0.021      0.004     -0.411
 C7   C6 #13     C5    37   37   37    0     119.801     -0.176      0.015      0.003     -0.411
 C5   C6 #13     H4    37   37    5    0     120.032     -0.539      0.021     -0.007      0.250
 H4   C6 #13     C5     5   37   37    0     120.032     -0.539      0.004     -0.002      0.279
 C7   C6 #13     H4    37   37    5    0     120.167     -0.404      0.015     -0.004      0.250
 H4   C6 #13     C7     5   37   37    0     120.167     -0.404      0.004     -0.001      0.279
 C6   C7 #14     C8    37   37   37    0     119.784     -0.193      0.015      0.003     -0.411
 C8   C7 #14     C6    37   37   37    0     119.784     -0.193      0.021      0.004     -0.411
 C6   C7 #14     H5    37   37    5    0     120.242     -0.329      0.015     -0.003      0.250
 H5   C7 #14     C6     5   37   37    0     120.242     -0.329      0.004     -0.001      0.279
 C8   C7 #14     H5    37   37    5    0     119.975     -0.596      0.021     -0.008      0.250
 H5   C7 #14     C8     5   37   37    0     119.975     -0.596      0.004     -0.002      0.279
 C3   C8 #15     C7    37   37   37    0     121.358      1.381      0.040     -0.057     -0.411
 C7   C8 #15     C3    37   37   37    0     121.358      1.381      0.021     -0.030     -0.411
 C3   C8 #15     H6    37   37    5    0     119.556     -1.015      0.040     -0.026      0.250
 H6   C8 #15     C3     5   37   37    0     119.556     -1.015      0.007     -0.005      0.279
 C7   C8 #15     H6    37   37    5    0     119.086     -1.485      0.021     -0.019      0.250
 H6   C8 #15     C7     5   37   37    0     119.086     -1.485      0.007     -0.007      0.279
 O3   C9 #16     N3     7    3   10    0     122.557     -4.595      0.004     -0.036      0.771
 N3   C9 #16     O3    10    3    7    0     122.557     -4.595      0.004     -0.015      0.353
 O3   C9 #16     C1     7    3   37    2     120.141      0.173      0.004      0.001      0.707
 C1   C9 #16     O3    37    3    7    2     120.141      0.173      0.032      0.000      0.007
 N3   C9 #16     C1    10    3   37    2     117.301      4.806      0.004      0.014      0.300
 C1   C9 #16     N3    37    3   10    2     117.301      4.806      0.032      0.115      0.300
 N3   C10 #17    C11   10    1    1    0     112.281      2.321      0.015      0.030      0.338
 C11  C10 #17    N3     1    1   10    0     112.281      2.321      0.020      0.021      0.187
 N3   C10 #17    H7    10    1    5    0     107.544     -0.102      0.015     -0.001      0.261
 H7   C10 #17    N3     5    1   10    0     107.544     -0.102      0.003      0.000      0.043
 N3   C10 #17    H8    10    1    5    0     107.639     -0.007      0.015      0.000      0.261
 H8   C10 #17    N3     5    1   10    0     107.639     -0.007      0.002      0.000      0.043
 C11  C10 #17    H7     1    1    5    0     110.651      0.102      0.020      0.001      0.227
 H7   C10 #17    C11    5    1    1    0     110.651      0.102      0.003      0.000      0.070
 C11  C10 #17    H8     1    1    5    0     110.172     -0.377      0.020     -0.004      0.227
 H8   C10 #17    C11    5    1    1    0     110.172     -0.377      0.002      0.000      0.070
 H7   C10 #17    H8     5    1    5    0     108.412     -0.424      0.003      0.000      0.115
 H8   C10 #17    H7     5    1    5    0     108.412     -0.424      0.002      0.000      0.115
 O4   C11 #18    C10    6    1    1    0     110.530      2.397      0.007      0.018      0.417
 C10  C11 #18    O4     1    1    6    0     110.530      2.397      0.020      0.020      0.173
 O4   C11 #18    H9     6    1    5    0     108.402     -0.175      0.007     -0.001      0.436
 H9   C11 #18    O4     5    1    6    0     108.402     -0.175      0.002      0.000      0.013
 O4   C11 #18    H10    6    1    5    0     108.093     -0.484      0.007     -0.004      0.436
 H10  C11 #18    O4     5    1    6    0     108.093     -0.484      0.001      0.000      0.013
 C10  C11 #18    H9     1    1    5    0     110.826      0.277      0.020      0.003      0.227
 H9   C11 #18    C10    5    1    1    0     110.826      0.277      0.002      0.000      0.070
 C10  C11 #18    H10    1    1    5    0     109.973     -0.576      0.020     -0.006      0.227
 H10  C11 #18    C10    5    1    1    0     109.973     -0.576      0.001      0.000      0.070
 H9   C11 #18    H10    5    1    5    0     108.948      0.112      0.002      0.000      0.115
 H10  C11 #18    H9     5    1    5    0     108.948      0.112      0.001      0.000      0.115
 C2   C12 #19    H11   37    1    5    0     110.508      1.017      0.016      0.012      0.287
 H11  C12 #19    C2     5    1   37    0     110.508      1.017      0.002      0.000      0.074
 C2   C12 #19    H12   37    1    5    0     110.081      0.590      0.016      0.007      0.287
 H12  C12 #19    C2     5    1   37    0     110.081      0.590      0.001      0.000      0.074
 C2   C12 #19    H13   37    1    5    0     113.235      3.744      0.016      0.043      0.287
 H13  C12 #19    C2     5    1   37    0     113.235      3.744      0.001      0.001      0.074
 H11  C12 #19    H12    5    1    5    0     109.718      0.882      0.002      0.001      0.115
 H12  C12 #19    H11    5    1    5    0     109.718      0.882      0.001      0.000      0.115
 H11  C12 #19    H13    5    1    5    0     105.627     -3.209      0.002     -0.002      0.115
 H13  C12 #19    H11    5    1    5    0     105.627     -3.209      0.001     -0.001      0.115
 H12  C12 #19    H13    5    1    5    0     107.521     -1.315      0.001     -0.001      0.115
 H13  C12 #19    H12    5    1    5    0     107.521     -1.315      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.3575


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C1   C4 #11        32 69 37 37         0.191       0.000      0.067
 O1   N1   C4   C1 #8         32 69 37 37        -0.184       0.000      0.067
 C1   N1   C4   O1 #1         37 69 37 32         0.185       0.000      0.067
 O2   N2   C2   C3 #10        32 69 37 37         0.081       0.000      0.067
 O2   N2   C3   C2 #9         32 69 37 37        -0.081       0.000      0.067
 C2   N2   C3   O2 #2         37 69 37 32         0.081       0.000      0.067
 C9   N3   C10  H2 #21         3 10  1 28       -21.424      -0.201     -0.020
 C9   N3   H2   C10 #17        3 10 28  1        20.140      -0.178     -0.020
 C10  N3   H2   C9 #16         1 10 28  3       -20.616      -0.186     -0.020
 N1   C1   C2   C9 #16        69 37 37  3        -0.589       0.000      0.035
 N1   C1   C9   C2 #9         69 37  3 37         0.570       0.000      0.035
 C2   C1   C9   N1 #5         37 37  3 69        -0.589       0.000      0.035
 N2   C2   C1   C12 #19       69 37 37  1         0.284       0.000      0.035
 N2   C2   C12  C1 #8         69 37  1 37        -0.277       0.000      0.035
 C1   C2   C12  N2 #6         37 37  1 69         0.295       0.000      0.035
 N2   C3   C4   C8 #15        69 37 37 37         0.131       0.000      0.035
 N2   C3   C8   C4 #11        69 37 37 37        -0.133       0.000      0.035
 C4   C3   C8   N2 #6         37 37 37 69         0.130       0.000      0.035
 N1   C4   C3   C5 #12        69 37 37 37         0.251       0.000      0.035
 N1   C4   C5   C3 #10        69 37 37 37        -0.255       0.000      0.035
 C3   C4   C5   N1 #5         37 37 37 69         0.248       0.000      0.035
 C4   C5   C6   H3 #22        37 37 37  5         0.094       0.000      0.015
 C4   C5   H3   C6 #13        37 37  5 37        -0.092       0.000      0.015
 C6   C5   H3   C4 #11        37 37  5 37         0.091       0.000      0.015
 C5   C6   C7   H4 #23        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #14        37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #12        37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H5 #24        37 37 37  5         0.000       0.000      0.015
 C6   C7   H5   C8 #15        37 37  5 37         0.000       0.000      0.015
 C8   C7   H5   C6 #13        37 37  5 37         0.000       0.000      0.015
 C3   C8   C7   H6 #25        37 37 37  5         0.067       0.000      0.015
 C3   C8   H6   C7 #14        37 37  5 37        -0.066       0.000      0.015
 C7   C8   H6   C3 #10        37 37  5 37         0.065       0.000      0.015
 O3   C9   N3   C1 #8          7  3 10 37         0.304       0.000      0.116
 O3   C9   C1   N3 #7          7  3 37 10        -0.296       0.000      0.116
 N3   C9   C1   O3 #3         10  3 37  7         0.288       0.000      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5634


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #5      C1 #8      C2       32  69  37  37     0     179.024     0.002   0.000   7.000   0.000
 O1   N1 #5      C1 #8      C9       32  69  37   3     0      -1.642     0.006   0.000   7.000   0.000
 O1   N1 #5      C4 #11     C3       32  69  37  37     0     179.667     0.000   0.000   7.000   0.000
 O1   N1 #5      C4 #11     C5       32  69  37  37     0      -0.039     0.000   0.000   7.000   0.000
 O2   N2 #6      C2 #9      C1       32  69  37  37     0     178.484     0.005   0.000   7.000   0.000
 O2   N2 #6      C2 #9      C12      32  69  37   1     0      -1.197     0.003   0.000   7.000   0.000
 O2   N2 #6      C3 #10     C4       32  69  37  37     0    -179.778     0.000   0.000   7.000   0.000
 O2   N2 #6      C3 #10     C8       32  69  37  37     0       0.375     0.000   0.000   7.000   0.000
 O3   C9 #16     N3 #7      C10       7   3  10   1     0       5.097    -0.413  -0.319   6.294  -0.147
 O3   C9 #16     N3 #7      H2        7   3  10  28     0     161.195     0.454   1.435   4.975  -0.454
 O3   C9 #16     C1 #8      N1        7   3  37  69     1    -153.958     0.482   0.000   2.500   0.000
 O3   C9 #16     C1 #8      C2        7   3  37  37     1      25.376     0.414   0.000   2.256   0.000
 O4   C11 #18    C10 #17    N3        6   1   1  10     0      65.775     0.007   0.000   0.000   0.300
 O4   C11 #18    C10 #17    H7        6   1   1   5     0     -54.394     0.197  -0.654   1.072   0.279
 O4   C11 #18    C10 #17    H8        6   1   1   5     0    -174.265     0.015  -0.654   1.072   0.279
 N1   C1 #8      C2 #9      N2       69  37  37  69     0       2.073     0.009   0.000   7.000   0.000
 N1   C1 #8      C2 #9      C12      69  37  37   1     0    -178.267     0.006   0.000   7.000   0.000
 N1   C1 #8      C9 #16     N3       69  37   3  10     1      26.375     0.493   0.000   2.500   0.000
 N1   C4 #11     C3 #10     N2       69  37  37  69     0       0.562     0.001   0.000   7.000   0.000
 N1   C4 #11     C3 #10     C8       69  37  37  37     0    -179.589     0.000   0.000   7.000   0.000
 N1   C4 #11     C5 #12     C6       69  37  37  37     0     179.651     0.000   0.000   7.000   0.000
 N1   C4 #11     C5 #12     H3       69  37  37   5     0      -0.241     0.000   0.000   7.000   0.000
 N2   C2 #9      C1 #8      C9       69  37  37   3     0    -177.239     0.016   0.000   7.000   0.000
 N2   C2 #9      C12 #19    H11      69  37   1   5     0    -133.220     0.177   0.000   0.000   0.200
 N2   C2 #9      C12 #19    H12      69  37   1   5     0     105.429     0.172   0.000   0.000   0.200
 N2   C2 #9      C12 #19    H13      69  37   1   5     0     -14.954     0.171   0.000   0.000   0.200
 N2   C3 #10     C4 #11     C5       69  37  37  37     0    -179.725     0.000   0.000   7.000   0.000
 N2   C3 #10     C8 #15     C7       69  37  37  37     0     179.744     0.000   0.000   7.000   0.000
 N2   C3 #10     C8 #15     H6       69  37  37   5     0      -0.179     0.000   0.000   7.000   0.000
 N3   C9 #16     C1 #8      C2       10   3  37  37     1    -154.291     0.470   0.000   2.500   0.000
 N3   C10 #17    C11 #18    H9       10   1   1   5     0     -54.430     0.009   0.000   0.000   0.427
 N3   C10 #17    C11 #18    H10      10   1   1   5     0    -174.954     0.007   0.000   0.000   0.427
 C1   N1 #5      C4 #11     C3       37  69  37  37     0      -0.122     0.000   0.000   7.000   0.000
 C1   N1 #5      C4 #11     C5       37  69  37  37     0    -179.828     0.000   0.000   7.000   0.000
 C1   C2 #9      N2 #6      C3       37  37  69  37     0      -1.610     0.006   0.000   7.000   0.000
 C1   C2 #9      C12 #19    H11      37  37   1   5     0      47.112    -0.183   0.000  -0.420   0.391
 C1   C2 #9      C12 #19    H12      37  37   1   5     0     -74.239    -0.337   0.000  -0.420   0.391
 C1   C2 #9      C12 #19    H13      37  37   1   5     0     165.377     0.028   0.000  -0.420   0.391
 C1   C9 #16     N3 #7      C10      37   3  10   1     2    -175.244     0.041   0.000   6.000   0.000
 C1   C9 #16     N3 #7      H2       37   3  10  28     2     -19.147     0.645   0.000   6.000   0.000
 C2   N2 #6      C3 #10     C4       37  69  37  37     0       0.315     0.000   0.000   7.000   0.000
 C2   N2 #6      C3 #10     C8       37  69  37  37     0    -179.531     0.000   0.000   7.000   0.000
 C2   C1 #8      N1 #5      C4       37  37  69  37     0      -1.195     0.003   0.000   7.000   0.000
 C3   N2 #6      C2 #9      C12      37  69  37   1     0     178.709     0.004   0.000   7.000   0.000
 C3   C4 #11     C5 #12     C6       37  37  37  37     0      -0.058     0.000   0.000   7.000   0.000
 C3   C4 #11     C5 #12     H3       37  37  37   5     0    -179.951     0.000   0.000   7.000   0.000
 C3   C8 #15     C7 #14     C6       37  37  37  37     0       0.012     0.000   0.000   7.000   0.000
 C3   C8 #15     C7 #14     H5       37  37  37   5     0    -179.968     0.000   0.000   7.000   0.000
 C4   N1 #5      C1 #8      C9       37  69  37   3     0     178.139     0.007   0.000   7.000   0.000
 C4   C3 #10     C8 #15     C7       37  37  37  37     0      -0.104     0.000   0.000   7.000   0.000
 C4   C3 #10     C8 #15     H6       37  37  37   5     0     179.973     0.000   0.000   7.000   0.000
 C4   C5 #12     C6 #13     C7       37  37  37  37     0      -0.034     0.000   0.000   7.000   0.000
 C4   C5 #12     C6 #13     H4       37  37  37   5     0    -179.969     0.000   0.000   7.000   0.000
 C5   C4 #11     C3 #10     C8       37  37  37  37     0       0.125     0.000   0.000   7.000   0.000
 C5   C6 #13     C7 #14     C8       37  37  37  37     0       0.058     0.000   0.000   7.000   0.000
 C5   C6 #13     C7 #14     H5       37  37  37   5     0    -179.963     0.000   0.000   7.000   0.000
 C6   C7 #14     C8 #15     H6       37  37  37   5     0     179.935     0.000   0.000   7.000   0.000
 C7   C6 #13     C5 #12     H3       37  37  37   5     0     179.859     0.000   0.000   7.000   0.000
 C8   C7 #14     C6 #13     H4       37  37  37   5     0     179.993     0.000   0.000   7.000   0.000
 C9   N3 #7      C10 #17    C11       3  10   1   1     0    -177.319     0.006  -1.027   0.694   0.948
 C9   N3 #7      C10 #17    H7        3  10   1   5     0     -55.364    -0.723  -2.099   1.363   0.021
 C9   N3 #7      C10 #17    H8        3  10   1   5     0      61.259    -0.506  -2.099   1.363   0.021
 C9   C1 #8      C2 #9      C12       3  37  37   1     0       2.421     0.012   0.000   7.000   0.000
 C10  C11 #18    O4 #4      H1        1   1   6  21     0    -177.331     0.002   0.000   0.270   0.237
 C11  C10 #17    N3 #7      H2        1   1  10  28     0      27.160     0.630   0.552  -0.380   0.326
 H1   O4 #4      C11 #18    H9       21   6   1   5     0     -55.684     0.282   0.596  -0.276   0.346
 H1   O4 #4      C11 #18    H10      21   6   1   5     0      62.266     0.222   0.596  -0.276   0.346
 H2   N3 #7      C10 #17    H7       28  10   1   5     0     149.115     0.100  -0.616   0.000   0.274
 H2   N3 #7      C10 #17    H8       28  10   1   5     0     -94.262    -0.118  -0.616   0.000   0.274
 H3   C5 #12     C6 #13     H4        5  37  37   5     0      -0.076     0.000   0.000   7.000   0.000
 H4   C6 #13     C7 #14     H5        5  37  37   5     0      -0.028     0.000   0.000   7.000   0.000
 H5   C7 #14     C8 #15     H6        5  37  37   5     0      -0.044     0.000   0.000   7.000   0.000
 H7   C10 #17    C11 #18    H9        5   1   1   5     0    -174.600    -0.005   0.284  -1.386   0.314
 H7   C10 #17    C11 #18    H10       5   1   1   5     0      64.877    -0.929   0.284  -1.386   0.314
 H8   C10 #17    C11 #18    H9        5   1   1   5     0      65.530    -0.941   0.284  -1.386   0.314
 H8   C10 #17    C11 #18    H10       5   1   1   5     0     -54.994    -0.701   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.2515


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.775    44.468    84.789   -40.321   -43.862     0.169

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       3.950   -0.057    0.020   -0.077   35.493  3.559  0.076 
 N1 #5      O2 #2       4.097   -0.058    0.022   -0.080  -34.296  3.738  0.073 
 N1 #5      O3 #3       3.548   -0.067    0.115   -0.182  -22.529  3.686  0.071 
 N2 #6      O1 #1       4.105   -0.057    0.022   -0.079  -34.223  3.738  0.073 
 N2 #6      O3 #3       4.248   -0.045    0.011   -0.056  -25.149  3.686  0.071 
 N2 #6      N1 #5       2.820    1.473    2.538   -1.065   28.296  3.840  0.072 
 N3 #7      O1 #1       2.521    4.045    5.964   -1.919   70.719  3.767  0.072 
 N3 #7      O4 #4       2.959    0.512    1.164   -0.652   41.086  3.742  0.071 
 N3 #7      N1 #5       2.825    1.558    2.654   -1.096  -36.114  3.866  0.072 
 C1 #8      O2 #2       3.592   -0.027    0.214   -0.241   -9.011  3.955  0.064 
 C2 #9      O1 #1       3.628   -0.036    0.190   -0.226    2.742  3.955  0.064 
 C2 #9      O3 #3       2.881    1.212    2.098   -0.887    2.616  3.916  0.061 
 C2 #9      N3 #7       3.703   -0.034    0.212   -0.245    2.616  4.055  0.068 
 C3 #10     O1 #1       3.604   -0.030    0.206   -0.236   -4.575  3.955  0.064 
 C3 #10     C1 #8       2.798    3.919    5.758   -1.839    1.375  4.193  0.068 
 C4 #11     O2 #2       3.602   -0.029    0.208   -0.237   -4.578  3.955  0.064 
 C4 #11     N3 #7       4.224   -0.064    0.040   -0.104   -5.077  4.055  0.068 
 C4 #11     C2 #9       2.814    3.703    5.476   -1.773   -0.420  4.193  0.068 
 C5 #12     O1 #1       2.763    2.324    3.628   -1.303    9.960  3.955  0.064 
 C5 #12     N2 #6       3.726   -0.043    0.183   -0.226   -5.649  4.035  0.067 
 C5 #12     C1 #8       3.727    0.001    0.293   -0.292   -1.738  4.193  0.068 
 C5 #12     C2 #9       4.229   -0.067    0.061   -0.128    0.629  4.193  0.068 
 C6 #13     O1 #1       4.158   -0.059    0.034   -0.093    8.878  3.955  0.064 
 C6 #13     N1 #5       3.744   -0.047    0.172   -0.219   -5.623  4.035  0.067 
 C6 #13     N2 #6       4.232   -0.062    0.036   -0.098   -6.643  4.035  0.067 
 C6 #13     C3 #10      2.820    3.620    5.368   -1.747   -1.165  4.193  0.068 
 C7 #14     O2 #2       4.165   -0.059    0.033   -0.092    8.863  3.955  0.064 
 C7 #14     N1 #5       4.234   -0.062    0.036   -0.098   -6.638  4.035  0.067 
 C7 #14     N2 #6       3.740   -0.046    0.175   -0.221   -5.628  4.035  0.067 
 C7 #14     C4 #11      2.822    3.601    5.343   -1.742   -1.164  4.193  0.068 
 C8 #15     O2 #2       2.771    2.255    3.536   -1.280    9.932  3.955  0.064 
 C8 #15     N1 #5       3.727   -0.044    0.182   -0.225   -5.647  4.035  0.067 
 C8 #15     C1 #8       4.212   -0.068    0.064   -0.132   -2.054  4.193  0.068 
 C8 #15     C2 #9       3.728    0.001    0.292   -0.292    0.534  4.193  0.068 
 C8 #15     C5 #12      2.775    4.239    6.175   -1.937    1.984  4.193  0.068 
 C9 #16     O1 #1       2.784    1.536    2.597   -1.061  -35.838  3.823  0.068 
 C9 #16     O4 #4       4.224   -0.050    0.017   -0.067  -28.727  3.799  0.067 
 C9 #16     N2 #6       3.794   -0.067    0.103   -0.170   20.117  3.915  0.069 
 C9 #16     C3 #10      4.286   -0.062    0.037   -0.099    3.728  4.095  0.067 
 C9 #16     C4 #11      3.771   -0.041    0.188   -0.229    3.172  4.095  0.067 
 C10 #17    O1 #1       3.766   -0.069    0.076   -0.145  -19.585  3.795  0.069 
 C10 #17    O3 #3       2.807    1.053    1.918   -0.864  -14.914  3.747  0.067 
 C10 #17    N1 #5       4.242   -0.056    0.023   -0.079   13.259  3.891  0.070 
 C10 #17    C1 #8       3.805   -0.050    0.158   -0.208    3.406  4.075  0.067 
 C11 #18    O1 #1       4.217   -0.052    0.018   -0.069  -16.345  3.795  0.069 
 C11 #18    O3 #3       4.303   -0.043    0.011   -0.054  -12.175  3.747  0.067 
 C11 #18    C9 #16      3.773   -0.061    0.125   -0.186    9.918  3.961  0.068 
 C12 #19    O2 #2       2.733    1.773    2.925   -1.152   -9.631  3.795  0.069 
 C12 #19    O3 #3       2.758    1.314    2.279   -0.966   -9.672  3.747  0.067 
 C12 #19    N1 #5       3.839   -0.069    0.083   -0.152    5.247  3.891  0.070 
 C12 #19    N3 #7       4.298   -0.055    0.021   -0.076   -8.002  3.914  0.070 
 C12 #19    C3 #10      3.780   -0.046    0.171   -0.217    0.835  4.075  0.067 
 C12 #19    C4 #11      4.315   -0.060    0.032   -0.091    0.977  4.075  0.067 
 C12 #19    C9 #16      3.005    0.904    1.714   -0.810    6.361  3.961  0.068 
 H1 #20     C10 #17     3.257   -0.033    0.036   -0.069    9.040  3.276  0.033 
 H2 #21     O1 #1       1.712    0.814    1.238   -0.424  -52.312  2.494  0.019 
 H2 #21     N1 #5       2.390   -0.012    0.046   -0.058   28.758  2.582  0.017 
 H2 #21     C1 #8       2.558    0.474    0.872   -0.398    6.208  3.403  0.031 
 H2 #21     C11 #18     2.620    0.197    0.478   -0.282    9.662  3.276  0.033 
 H3 #22     O1 #1       2.461    0.744    1.268   -0.524  -14.877  3.368  0.034 
 H3 #22     N1 #5       2.702    0.354    0.696   -0.342    7.751  3.526  0.030 
 H3 #22     C3 #10      3.422   -0.007    0.089   -0.096    0.963  3.793  0.025 
 H3 #22     C7 #14      3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H3 #22     C8 #15      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H4 #23     C3 #10      3.908   -0.024    0.017   -0.040    1.126  3.793  0.025 
 H4 #23     C4 #11      3.433   -0.009    0.085   -0.094    0.960  3.793  0.025 
 H4 #23     C8 #15      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #23     H3 #22      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H5 #24     C3 #10      3.431   -0.009    0.086   -0.094    0.960  3.793  0.025 
 H5 #24     C4 #11      3.910   -0.024    0.017   -0.040    1.126  3.793  0.025 
 H5 #24     C5 #12      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H5 #24     H4 #23      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H6 #25     O2 #2       2.469    0.716    1.229   -0.513  -14.830  3.368  0.034 
 H6 #25     N2 #6       2.694    0.369    0.717   -0.348    7.773  3.526  0.030 
 H6 #25     C4 #11      3.421   -0.007    0.089   -0.096    0.963  3.793  0.025 
 H6 #25     C5 #12      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H6 #25     C6 #13      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H6 #25     H5 #24      2.469    0.060    0.204   -0.143    2.225  2.970  0.022 
 H7 #26     O3 #3       2.704    0.121    0.375   -0.254    0.000  3.280  0.036 
 H7 #26     O4 #4       2.658    0.212    0.514   -0.302    0.000  3.325  0.035 
 H7 #26     C9 #16      2.710    0.459    0.826   -0.366    0.000  3.633  0.027 
 H7 #26     H2 #21      2.944   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H8 #27     O3 #3       2.839    0.029    0.214   -0.185    0.000  3.280  0.036 
 H8 #27     O4 #4       3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H8 #27     C9 #16      2.750    0.378    0.711   -0.333    0.000  3.633  0.027 
 H8 #27     H2 #21      2.682   -0.020    0.035   -0.055    0.000  2.792  0.021 
 H9 #28     N3 #7       2.709    0.385    0.736   -0.351    0.000  3.563  0.030 
 H9 #28     H1 #20      2.254    0.107    0.277   -0.170    0.000  2.792  0.021 
 H9 #28     H2 #21      2.462    0.004    0.100   -0.096    0.000  2.792  0.021 
 H9 #28     H7 #26      3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H9 #28     H8 #27      2.549    0.024    0.141   -0.117    0.000  2.970  0.022 
 H10 #29    N3 #7       3.409   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H10 #29    H1 #20      2.290    0.078    0.231   -0.153    0.000  2.792  0.021 
 H10 #29    H7 #26      2.539    0.028    0.147   -0.120    0.000  2.970  0.022 
 H10 #29    H8 #27      2.469    0.060    0.203   -0.143    0.000  2.970  0.022 
 H11 #30    O2 #2       3.615   -0.030    0.014   -0.043    0.000  3.368  0.034 
 H11 #30    O3 #3       2.517    0.413    0.816   -0.403    0.000  3.280  0.036 
 H11 #30    N2 #6       3.267   -0.021    0.080   -0.100    0.000  3.526  0.030 
 H11 #30    C1 #8       2.806    0.457    0.803   -0.346    0.000  3.793  0.025 
 H11 #30    C9 #16      2.836    0.243    0.516   -0.273    0.000  3.633  0.027 
 H12 #31    O2 #2       3.314   -0.034    0.042   -0.077    0.000  3.368  0.034 
 H12 #31    O3 #3       2.574    0.295    0.643   -0.348    0.000  3.280  0.036 
 H12 #31    N2 #6       3.094    0.011    0.153   -0.143    0.000  3.526  0.030 
 H12 #31    C1 #8       2.970    0.207    0.447   -0.240    0.000  3.793  0.025 
 H12 #31    C9 #16      3.153    0.019    0.157   -0.138    0.000  3.633  0.027 
 H13 #32    O2 #2       2.331    1.376    2.117   -0.741    0.000  3.368  0.034 
 H13 #32    N2 #6       2.594    0.607    1.050   -0.444    0.000  3.526  0.030 
 H13 #32    C1 #8       3.468   -0.013    0.075   -0.088    0.000  3.793  0.025 
 H13 #32    C3 #10      3.998   -0.022    0.012   -0.035    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GICTIV01

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    C2 #2        64    N1 #3        65    N2 #4        39
 N3 #5        66    N4 #6         9    N5 #7        45    O1 #8        32
 O2 #9        32    H1 #10        5    N4B #11       9    C2B #12      64
 N1B #13      65    N3B #14      66    N2B #15      39    C1B #16      63
 N5B #17      45    H1B #18       5    O1B #19      32    O2B #20      32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    C2 #2       C5B    N1 #3       N5A    N2 #4       NPYL
 N3 #5       N5B    N4 #6       N=N    N5 #7       NO2    O1 #8       O2N 
 O2 #9       O2N    H1 #10      HC     N4B #11     N=N    C2B #12     C5B 
 N1B #13     N5A    N3B #14     N5B    N2B #15     NPYL   C1B #16     C5A 
 N5B #17     NO2    H1B #18     HC     O1B #19     O2N    O2B #20     O2N 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.037    C2 #2      0.641    N1 #3     -0.707    N2 #4      0.726
 N3 #5     -0.565    N4 #6     -0.125    N5 #7      0.884    O1 #8     -0.520
 O2 #9     -0.520    H1 #10     0.150    N4B #11   -0.125    C2B #12    0.641
 N1B #13   -0.707    N3B #14   -0.565    N2B #15    0.726    C1B #16    0.037
 N5B #17    0.884    H1B #18    0.150    O1B #19   -0.520    O2B #20   -0.520
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    N5 #7      0.000    O1 #8      0.000
 O2 #9      0.000    H1 #10     0.000    N4B #11    0.000    C2B #12    0.000
 N1B #13    0.000    N3B #14    0.000    N2B #15    0.000    C1B #16    0.000
 N5B #17    0.000    H1B #18    0.000    O1B #19    0.000    O2B #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    115.40014
 
 Bond Stretching          0.90930
 Angle Bending           14.43483
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.79582
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       28.83682
     vdW Attraction     -16.00058
     Net vdW             12.83624
 Electrostatic           85.42395
 
     RMS gradient =  4.94E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N2 #4         63   39     0      1.362    1.364   -0.002     0.002     6.301
 C1 #1      N3 #5         63   66     0      1.313    1.313    0.000     0.000     8.326
 C1 #1      H1 #10        63    5     0      1.082    1.080    0.002     0.001     5.531
 C2 #2      N1 #3         64   65     0      1.338    1.335    0.003     0.006     8.258
 C2 #2      N3 #5         64   66     0      1.378    1.369    0.009     0.025     4.456
 C2 #2      N4 #6         64    9     1      1.401    1.396    0.005     0.010     5.458
 N1 #3      N2 #4         65   39     0      1.354    1.339    0.015     0.086     5.513
 N2 #4      N5 #7         39   45     0      1.439    1.402    0.037     0.316     3.524
 N4 #6      N4B #11        9    9     0      1.248    1.243    0.005     0.011     7.256
 N5 #7      O1 #8         45   32     0      1.235    1.233    0.002     0.003     9.420
 N5 #7      O2 #9         45   32     0      1.233    1.233    0.000     0.000     9.420
 N4B #11    C2B #12        9   64     1      1.401    1.396    0.005     0.010     5.458
 C2B #12    N1B #13       64   65     0      1.338    1.335    0.003     0.006     8.258
 C2B #12    N3B #14       64   66     0      1.378    1.369    0.009     0.025     4.456
 N1B #13    N2B #15       65   39     0      1.354    1.339    0.015     0.086     5.513
 N3B #14    C1B #16       66   63     0      1.313    1.313    0.000     0.000     8.326
 N2B #15    C1B #16       39   63     0      1.362    1.364   -0.002     0.002     6.301
 N2B #15    N5B #17       39   45     0      1.439    1.402    0.037     0.316     3.524
 C1B #16    H1B #18       63    5     0      1.082    1.080    0.002     0.001     5.531
 N5B #17    O1B #19       45   32     0      1.235    1.233    0.002     0.003     9.420
 N5B #17    O2B #20       45   32     0      1.233    1.233    0.000     0.000     9.420

      TOTAL BOND STRAIN ENERGY =     0.9093


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      N3    39   63   66    0     109.340    110.865     -1.525      0.052      1.012
 N2   C1 #1      H1    39   63    5    0     123.775    121.127      2.648      0.093      0.617
 N3   C1 #1      H1    66   63    5    0     126.886    125.134      1.752      0.043      0.643
 N1   C2 #2      N3    65   64   66    0     114.843    115.369     -0.526      0.006      1.055
 N1   C2 #2      N4    65   64    9    1     118.868    119.529     -0.661      0.011      1.098
 N3   C2 #2      N4    66   64    9    1     126.289    123.743      2.546      0.141      1.013
 C2   N1 #3      N2    64   65   39    0     101.255    101.550     -0.295      0.003      1.738
 C1   N2 #4      N1    63   39   65    0     111.308    112.087     -0.779      0.017      1.284
 C1   N2 #4      N5    63   39   45    0     127.349    121.641      5.708      0.724      1.056
 N1   N2 #4      N5    65   39   45    0     121.343    112.464      8.879      2.195      1.354
 C1   N3 #5      C2    63   66   64    0     103.254    103.779     -0.525      0.007      1.206
 C2   N4 #6      N4B   64    9    9    1     112.587    109.711      2.876      0.240      1.352
 N2   N5 #7      O1    39   45   32    0     113.384    107.633      5.751      1.194      1.715
 N2   N5 #7      O2    39   45   32    0     115.479    107.633      7.846      2.188      1.715
 O1   N5 #7      O2    32   45   32    0     131.137    128.036      3.101      0.303      1.467
 N4   N4B #11    C2B    9    9   64    1     112.587    109.711      2.876      0.240      1.352
 N4B  C2B #12    N1B    9   64   65    1     118.868    119.529     -0.661      0.011      1.098
 N4B  C2B #12    N3B    9   64   66    1     126.289    123.743      2.546      0.141      1.013
 N1B  C2B #12    N3B   65   64   66    0     114.843    115.369     -0.526      0.006      1.055
 C2B  N1B #13    N2B   64   65   39    0     101.255    101.550     -0.295      0.003      1.738
 C2B  N3B #14    C1B   64   66   63    0     103.254    103.779     -0.525      0.007      1.206
 N1B  N2B #15    C1B   65   39   63    0     111.308    112.087     -0.779      0.017      1.284
 N1B  N2B #15    N5B   65   39   45    0     121.343    112.464      8.879      2.195      1.354
 C1B  N2B #15    N5B   63   39   45    0     127.349    121.641      5.708      0.724      1.056
 N3B  C1B #16    N2B   66   63   39    0     109.340    110.865     -1.525      0.052      1.012
 N3B  C1B #16    H1B   66   63    5    0     126.886    125.134      1.752      0.043      0.643
 N2B  C1B #16    H1B   39   63    5    0     123.775    121.127      2.648      0.093      0.617
 N2B  N5B #17    O1B   39   45   32    0     113.385    107.633      5.752      1.194      1.715
 N2B  N5B #17    O2B   39   45   32    0     115.479    107.633      7.846      2.188      1.715
 O1B  N5B #17    O2B   32   45   32    0     131.136    128.036      3.100      0.302      1.467

     TOTAL ANGLE STRAIN ENERGY =    14.4348


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      N3    39   63   66    0     109.340     -1.525     -0.002      0.004      0.436
 N3   C1 #1      N2    66   63   39    0     109.340     -1.525      0.000     -0.001      0.525
 N2   C1 #1      H1    39   63    5    0     123.775      2.648     -0.002     -0.010      0.654
 H1   C1 #1      N2     5   63   39    0     123.775      2.648      0.002      0.000      0.009
 N3   C1 #1      H1    66   63    5    0     126.886      1.752      0.000      0.001      0.464
 H1   C1 #1      N3     5   63   66    0     126.886      1.752      0.002      0.001      0.110
 N1   C2 #2      N3    65   64   66    0     114.843     -0.526      0.003     -0.002      0.406
 N3   C2 #2      N1    66   64   65    0     114.843     -0.526      0.009     -0.001      0.066
 N1   C2 #2      N4    65   64    9    1     118.868     -0.661      0.003     -0.002      0.300
 N4   C2 #2      N1     9   64   65    1     118.868     -0.661      0.005     -0.003      0.300
 N3   C2 #2      N4    66   64    9    1     126.289      2.546      0.009      0.017      0.300
 N4   C2 #2      N3     9   64   66    1     126.289      2.546      0.005      0.010      0.300
 C2   N1 #3      N2    64   65   39    0     101.255     -0.295      0.003     -0.001      0.644
 N2   N1 #3      C2    39   65   64    0     101.255     -0.295      0.015     -0.006      0.528
 C1   N2 #4      N1    63   39   65    0     111.308     -0.779     -0.002      0.003      0.741
 N1   N2 #4      C1    65   39   63    0     111.308     -0.779      0.015     -0.015      0.506
 C1   N2 #4      N5    63   39   45    0     127.349      5.708     -0.002     -0.010      0.300
 N5   N2 #4      C1    45   39   63    0     127.349      5.708      0.037      0.157      0.300
 N1   N2 #4      N5    65   39   45    0     121.343      8.879      0.015      0.100      0.300
 N5   N2 #4      N1    45   39   65    0     121.343      8.879      0.037      0.245      0.300
 C1   N3 #5      C2    63   66   64    0     103.254     -0.525      0.000      0.000      0.213
 C2   N3 #5      C1    64   66   63    0     103.254     -0.525      0.009      0.002     -0.173
 C2   N4 #6      N4B   64    9    9    2     112.587      2.876      0.005      0.011      0.300
 N4B  N4 #6      C2     9    9   64    2     112.587      2.876      0.005      0.010      0.300
 N2   N5 #7      O1    39   45   32    0     113.384      5.751      0.037      0.159      0.300
 O1   N5 #7      N2    32   45   39    0     113.384      5.751      0.002      0.009      0.300
 N2   N5 #7      O2    39   45   32    0     115.479      7.846      0.037      0.216      0.300
 O2   N5 #7      N2    32   45   39    0     115.479      7.846      0.000     -0.002      0.300
 O1   N5 #7      O2    32   45   32    0     131.137      3.101      0.002      0.005      0.300
 O2   N5 #7      O1    32   45   32    0     131.137      3.101      0.000     -0.001      0.300
 N4   N4B #11    C2B    9    9   64    2     112.587      2.876      0.005      0.010      0.300
 C2B  N4B #11    N4    64    9    9    2     112.587      2.876      0.005      0.011      0.300
 N4B  C2B #12    N1B    9   64   65    1     118.868     -0.661      0.005     -0.003      0.300
 N1B  C2B #12    N4B   65   64    9    1     118.868     -0.661      0.003     -0.002      0.300
 N4B  C2B #12    N3B    9   64   66    1     126.289      2.546      0.005      0.010      0.300
 N3B  C2B #12    N4B   66   64    9    1     126.289      2.546      0.009      0.017      0.300
 N1B  C2B #12    N3B   65   64   66    0     114.843     -0.526      0.003     -0.002      0.406
 N3B  C2B #12    N1B   66   64   65    0     114.843     -0.526      0.009     -0.001      0.066
 C2B  N1B #13    N2B   64   65   39    0     101.255     -0.295      0.003     -0.001      0.644
 N2B  N1B #13    C2B   39   65   64    0     101.255     -0.295      0.015     -0.006      0.528
 C2B  N3B #14    C1B   64   66   63    0     103.254     -0.525      0.009      0.002     -0.173
 C1B  N3B #14    C2B   63   66   64    0     103.254     -0.525      0.000      0.000      0.213
 N1B  N2B #15    C1B   65   39   63    0     111.308     -0.779      0.015     -0.015      0.506
 C1B  N2B #15    N1B   63   39   65    0     111.308     -0.779     -0.002      0.003      0.741
 N1B  N2B #15    N5B   65   39   45    0     121.343      8.879      0.015      0.100      0.300
 N5B  N2B #15    N1B   45   39   65    0     121.343      8.879      0.037      0.245      0.300
 C1B  N2B #15    N5B   63   39   45    0     127.349      5.708     -0.002     -0.010      0.300
 N5B  N2B #15    C1B   45   39   63    0     127.349      5.708      0.037      0.157      0.300
 N3B  C1B #16    N2B   66   63   39    0     109.340     -1.525      0.000     -0.001      0.525
 N2B  C1B #16    N3B   39   63   66    0     109.340     -1.525     -0.002      0.004      0.436
 N3B  C1B #16    H1B   66   63    5    0     126.886      1.752      0.000      0.001      0.464
 H1B  C1B #16    N3B    5   63   66    0     126.886      1.752      0.002      0.001      0.110
 N2B  C1B #16    H1B   39   63    5    0     123.775      2.648     -0.002     -0.010      0.654
 H1B  C1B #16    N2B    5   63   39    0     123.775      2.648      0.002      0.000      0.009
 N2B  N5B #17    O1B   39   45   32    0     113.385      5.752      0.037      0.159      0.300
 O1B  N5B #17    N2B   32   45   39    0     113.385      5.752      0.002      0.009      0.300
 N2B  N5B #17    O2B   39   45   32    0     115.479      7.846      0.037      0.216      0.300
 O2B  N5B #17    N2B   32   45   39    0     115.479      7.846      0.000     -0.002      0.300
 O1B  N5B #17    O2B   32   45   32    0     131.136      3.100      0.002      0.005      0.300
 O2B  N5B #17    O1B   32   45   32    0     131.136      3.100      0.000     -0.001      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.7958


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   N3   H1 #10        39 63 66  5         0.000       0.000      0.068
 N2   C1   H1   N3 #5         39 63  5 66         0.000       0.000      0.068
 N3   C1   H1   N2 #4         66 63  5 39         0.000       0.000      0.068
 N1   C2   N3   N4 #6         65 64 66  9         0.000       0.000      0.040
 N1   C2   N4   N3 #5         65 64  9 66         0.000       0.000      0.040
 N3   C2   N4   N1 #3         66 64  9 65         0.000       0.000      0.040
 C1   N2   N1   N5 #7         63 39 65 45         0.000       0.000      0.020
 C1   N2   N5   N1 #3         63 39 45 65         0.000       0.000      0.020
 N1   N2   N5   C1 #1         65 39 45 63         0.000       0.000      0.020
 N2   N5   O1   O2 #9         39 45 32 32         0.000       0.000      0.150
 N2   N5   O2   O1 #8         39 45 32 32         0.000       0.000      0.150
 O1   N5   O2   N2 #4         32 45 32 39         0.000       0.000      0.150
 N4B  C2B  N1B  N3B #14        9 64 65 66         0.000       0.000      0.040
 N4B  C2B  N3B  N1B #13        9 64 66 65         0.000       0.000      0.040
 N1B  C2B  N3B  N4B #11       65 64 66  9         0.000       0.000      0.040
 N1B  N2B  C1B  N5B #17       65 39 63 45         0.000       0.000      0.020
 N1B  N2B  N5B  C1B #16       65 39 45 63         0.000       0.000      0.020
 C1B  N2B  N5B  N1B #13       63 39 45 65         0.000       0.000      0.020
 N3B  C1B  N2B  H1B #18       66 63 39  5         0.000       0.000      0.068
 N3B  C1B  H1B  N2B #15       66 63  5 39         0.000       0.000      0.068
 N2B  C1B  H1B  N3B #14       39 63  5 66         0.000       0.000      0.068
 N2B  N5B  O1B  O2B #20       39 45 32 32         0.000       0.000      0.150
 N2B  N5B  O2B  O1B #19       39 45 32 32         0.000       0.000      0.150
 O1B  N5B  O2B  N2B #15       32 45 32 39         0.000       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N2 #4      N1 #3      C2       63  39  65  64     0       0.000     0.000   0.000   4.000   0.000
 C1   N2 #4      N5 #7      O1       63  39  45  32     0       0.000     0.000   0.000   6.000   0.000
 C1   N2 #4      N5 #7      O2       63  39  45  32     0    -180.000     0.000   0.000   6.000   0.000
 C1   N3 #5      C2 #2      N1       63  66  64  65     0       0.000     0.000   0.000   7.000   0.000
 C1   N3 #5      C2 #2      N4       63  66  64   9     0    -180.000     0.000   0.000   7.000   0.000
 C2   N1 #3      N2 #4      N5       64  65  39  45     0     180.000     0.000   0.000   4.000   0.000
 C2   N3 #5      C1 #1      N2       64  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 C2   N3 #5      C1 #1      H1       64  66  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   N4 #6      N4B #11    C2B      64   9   9  64     0    -180.000     0.000   0.000  12.000   0.000
 N1   C2 #2      N4 #6      N4B      65  64   9   9     1    -180.000     0.000   0.000   1.800   0.000
 N1   N2 #4      C1 #1      N3       65  39  63  66     0       0.001     0.000   0.000   4.000   0.000
 N1   N2 #4      C1 #1      H1       65  39  63   5     0     180.000     0.000   0.000   4.000   0.000
 N1   N2 #4      N5 #7      O1       65  39  45  32     0     180.000     0.000   0.000   6.000   0.000
 N1   N2 #4      N5 #7      O2       65  39  45  32     0       0.000     0.000   0.000   6.000   0.000
 N2   N1 #3      C2 #2      N3       39  65  64  66     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #3      C2 #2      N4       39  65  64   9     0    -180.000     0.000   0.000   7.000   0.000
 N3   C1 #1      N2 #4      N5       66  63  39  45     0    -180.000     0.000   0.000   4.000   0.000
 N3   C2 #2      N4 #6      N4B      66  64   9   9     1       0.001     0.000   0.000   1.800   0.000
 N4   N4B #11    C2B #12    N1B       9   9  64  65     1     180.000     0.000   0.000   1.800   0.000
 N4   N4B #11    C2B #12    N3B       9   9  64  66     1      -0.001     0.000   0.000   1.800   0.000
 N5   N2 #4      C1 #1      H1       45  39  63   5     0       0.000     0.000   0.000   4.000   0.000
 N4B  C2B #12    N1B #13    N2B       9  64  65  39     0     180.000     0.000   0.000   7.000   0.000
 N4B  C2B #12    N3B #14    C1B       9  64  66  63     0     180.000     0.000   0.000   7.000   0.000
 C2B  N1B #13    N2B #15    C1B      64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C2B  N1B #13    N2B #15    N5B      64  65  39  45     0     180.000     0.000   0.000   4.000   0.000
 C2B  N3B #14    C1B #16    N2B      64  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 C2B  N3B #14    C1B #16    H1B      64  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 N1B  C2B #12    N3B #14    C1B      65  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 N1B  N2B #15    C1B #16    N3B      65  39  63  66     0       0.000     0.000   0.000   4.000   0.000
 N1B  N2B #15    C1B #16    H1B      65  39  63   5     0    -180.000     0.000   0.000   4.000   0.000
 N1B  N2B #15    N5B #17    O1B      65  39  45  32     0    -180.000     0.000   0.000   6.000   0.000
 N1B  N2B #15    N5B #17    O2B      65  39  45  32     0       0.001     0.000   0.000   6.000   0.000
 N3B  C2B #12    N1B #13    N2B      66  64  65  39     0       0.000     0.000   0.000   7.000   0.000
 N3B  C1B #16    N2B #15    N5B      66  63  39  45     0     180.000     0.000   0.000   4.000   0.000
 C1B  N2B #15    N5B #17    O1B      63  39  45  32     0       0.000     0.000   0.000   6.000   0.000
 C1B  N2B #15    N5B #17    O2B      63  39  45  32     0    -180.000     0.000   0.000   6.000   0.000
 N5B  N2B #15    C1B #16    H1B      45  39  63   5     0       0.001     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    98.260    12.836    28.837   -16.001    85.424     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #6      C1 #1       3.477    0.052    0.391   -0.339   -0.322  4.015  0.066 
 N4 #6      N2 #4       3.424    0.020    0.349   -0.329   -6.503  3.892  0.071 
 N5 #7      C2 #2       3.470    0.135    0.555   -0.419   40.089  4.115  0.069 
 N5 #7      N3 #5       3.578   -0.049    0.171   -0.220  -34.302  3.850  0.068 
 O1 #8      C1 #1       2.755    2.396    3.723   -1.327   -1.685  3.955  0.064 
 O1 #8      C2 #2       4.299   -0.053    0.022   -0.074  -25.452  3.955  0.064 
 O1 #8      N1 #3       3.490   -0.049    0.189   -0.238   25.861  3.767  0.072 
 O1 #8      N3 #5       4.030   -0.055    0.018   -0.073   23.925  3.620  0.074 
 O2 #9      C1 #1       3.554   -0.014    0.244   -0.258   -1.312  3.955  0.064 
 O2 #9      C2 #2       3.952   -0.064    0.065   -0.129  -27.659  3.955  0.064 
 O2 #9      N1 #3       2.673    2.191    3.513   -1.322   33.610  3.767  0.072 
 H1 #10     C2 #2       3.172    0.060    0.217   -0.157    7.433  3.793  0.025 
 H1 #10     N1 #3       3.270   -0.017    0.087   -0.104   -7.953  3.563  0.030 
 H1 #10     N5 #7       2.846    0.267    0.554   -0.287   11.402  3.667  0.028 
 H1 #10     O1 #8       2.594    0.372    0.746   -0.374   -9.796  3.368  0.034 
 N4B #11    C1 #1       3.944   -0.066    0.083   -0.149   -0.379  4.015  0.066 
 N4B #11    N1 #3       3.432   -0.008    0.291   -0.299    6.318  3.841  0.072 
 N4B #11    N2 #4       4.270   -0.056    0.021   -0.078   -6.972  3.892  0.071 
 N4B #11    N3 #5       2.696    1.646    2.770   -1.124    6.408  3.709  0.071 
 C2B #12    C2 #2       3.478    0.199    0.657   -0.457   29.008  4.193  0.068 
 C2B #12    N1 #3       4.563   -0.048    0.015   -0.063  -32.611  4.055  0.068 
 C2B #12    N3 #5       4.097   -0.060    0.040   -0.100  -29.015  3.955  0.063 
 N1B #13    C2 #2       4.563   -0.048    0.015   -0.063  -32.611  4.055  0.068 
 N1B #13    N4 #6       3.432   -0.008    0.291   -0.299    6.318  3.841  0.072 
 N3B #14    C2 #2       4.097   -0.060    0.040   -0.100  -29.015  3.955  0.063 
 N3B #14    N4 #6       2.696    1.646    2.770   -1.124    6.408  3.709  0.071 
 N2B #15    N4 #6       4.270   -0.056    0.021   -0.078   -6.972  3.892  0.071 
 N2B #15    N4B #11     3.424    0.020    0.349   -0.329   -6.503  3.892  0.071 
 C1B #16    N4 #6       3.944   -0.066    0.083   -0.149   -0.379  4.015  0.066 
 C1B #16    N4B #11     3.477    0.052    0.391   -0.339   -0.322  4.015  0.066 
 N5B #17    C2B #12     3.470    0.135    0.555   -0.419   40.090  4.115  0.069 
 N5B #17    N3B #14     3.578   -0.049    0.171   -0.220  -34.302  3.850  0.068 
 H1B #18    C2B #12     3.172    0.060    0.217   -0.157    7.433  3.793  0.025 
 H1B #18    N1B #13     3.270   -0.017    0.087   -0.104   -7.953  3.563  0.030 
 H1B #18    N5B #17     2.846    0.267    0.554   -0.287   11.402  3.667  0.028 
 O1B #19    C2B #12     4.299   -0.053    0.022   -0.074  -25.452  3.955  0.064 
 O1B #19    N1B #13     3.490   -0.049    0.189   -0.238   25.861  3.767  0.072 
 O1B #19    N3B #14     4.030   -0.055    0.018   -0.073   23.925  3.620  0.074 
 O1B #19    C1B #16     2.755    2.396    3.723   -1.327   -1.685  3.955  0.064 
 O1B #19    H1B #18     2.594    0.372    0.746   -0.374   -9.796  3.368  0.034 
 O2B #20    C2B #12     3.952   -0.064    0.065   -0.129  -27.659  3.955  0.064 
 O2B #20    N1B #13     2.673    2.191    3.513   -1.322   33.610  3.767  0.072 
 O2B #20    C1B #16     3.554   -0.014    0.244   -0.258   -1.312  3.955  0.064 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIDJUY

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  0 PI electrons
       PI PAIR ON O OR S           7
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    C1 #2         1    C2 #3         1    C3 #4         1
 C4 #5         1    C5 #6         1    O1 #7         6    C6 #8         3
 O2 #9         7    C7 #10        1    O3 #11        7    C8 #12        3
 O4 #13        6    C9 #14        1    C10 #15       4    N1 #16       42
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     C1 #2       CR     C2 #3       CR     C3 #4       CR  
 C4 #5       CR     C5 #6       CR     O1 #7       OC=O   C6 #8       COO 
 O2 #9       O=CO   C7 #10      CR     O3 #11      O=CO   C8 #12      COO 
 O4 #13      OC=O   C9 #14      CR     C10 #15     CSP    N1 #16      NSP 
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.230    C1 #2      0.122    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.430    C5 #6      0.280    O1 #7     -0.430    C6 #8      0.659
 O2 #9     -0.570    C7 #10     0.000    O3 #11    -0.570    C8 #12     0.659
 O4 #13    -0.430    C9 #14     0.280    C10 #15    0.357    N1 #16    -0.557
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    O1 #7      0.000    C6 #8      0.000
 O2 #9      0.000    C7 #10     0.000    O3 #11     0.000    C8 #12     0.000
 O4 #13     0.000    C9 #14     0.000    C10 #15    0.000    N1 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      3.48286
 
 Bond Stretching          2.78125
 Angle Bending            8.82746
 Out-of-Plane Bending     0.21713
 Stretch-Bend             0.25965
 Bond Torsion
     Rotatable Bonds      2.79229
     Ring Bonds           2.17703
     Total Torsion        4.96932
 Nonbonded
     vdW Repulsion       54.41972
     vdW Attraction     -33.25746
     Net vdW             21.16227
 Electrostatic          -34.73422
 
     RMS gradient =  1.17E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C4 #5         13    1     0      1.987    1.949    0.038     0.238     2.529
 C1 #2      C2 #3          1    1     0      1.545    1.508    0.037     0.391     4.258
 C1 #2      C6 #8          1    3     0      1.504    1.492    0.012     0.044     4.190
 C1 #2      C7 #10         1    1     0      1.519    1.508    0.011     0.038     4.258
 C1 #2      C8 #12         1    3     0      1.507    1.492    0.015     0.068     4.190
 C2 #3      C3 #4          1    1     0      1.543    1.508    0.035     0.348     4.258
 C2 #3      H1 #17         1    5     0      1.098    1.093    0.005     0.009     4.766
 C2 #3      H2 #18         1    5     0      1.098    1.093    0.005     0.008     4.766
 C3 #4      C4 #5          1    1     0      1.543    1.508    0.035     0.356     4.258
 C3 #4      H3 #19         1    5     0      1.100    1.093    0.007     0.016     4.766
 C3 #4      H4 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #5      C5 #6          1    1     0      1.549    1.508    0.041     0.479     4.258
 C4 #5      C10 #15        1    4     0      1.477    1.459    0.018     0.101     4.707
 C5 #6      O1 #7          1    6     0      1.449    1.418    0.031     0.319     5.047
 C5 #6      C7 #10         1    1     0      1.519    1.508    0.011     0.034     4.258
 C5 #6      H5 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 O1 #7      C6 #8          6    3     0      1.379    1.355    0.024     0.223     5.801
 C6 #8      O2 #9          3    7     0      1.217    1.222   -0.005     0.024    12.950
 C7 #10     H6 #22         1    5     0      1.098    1.093    0.005     0.010     4.766
 C7 #10     H7 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 O3 #11     C8 #12         7    3     0      1.225    1.222    0.003     0.007    12.950
 C8 #12     O4 #13         3    6     0      1.360    1.355    0.005     0.012     5.801
 O4 #13     C9 #14         6    1     0      1.429    1.418    0.011     0.046     5.047
 C9 #14     H8 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     H9 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #14     H10 #26        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #15    N1 #16         4   42     0      1.161    1.160    0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     2.7812


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #2      C6     1    1    3    0     108.622    107.517      1.105      0.021      0.777
 C2   C1 #2      C7     1    1    1    0     109.753    109.608      0.145      0.000      0.851
 C2   C1 #2      C8     1    1    3    0     112.375    107.517      4.858      0.388      0.777
 C6   C1 #2      C7     3    1    1    0      99.703    107.517     -7.814      1.097      0.777
 C6   C1 #2      C8     3    1    3    0     113.948    111.746      2.202      0.102      0.974
 C7   C1 #2      C8     1    1    3    0     111.698    107.517      4.181      0.289      0.777
 C1   C2 #3      C3     1    1    1    0     113.464    109.608      3.856      0.270      0.851
 C1   C2 #3      H1     1    1    5    0     109.297    110.549     -1.252      0.022      0.636
 C1   C2 #3      H2     1    1    5    0     110.316    110.549     -0.233      0.001      0.636
 C3   C2 #3      H1     1    1    5    0     108.763    110.549     -1.786      0.045      0.636
 C3   C2 #3      H2     1    1    5    0     108.617    110.549     -1.932      0.053      0.636
 H1   C2 #3      H2     5    1    5    0     106.110    108.836     -2.726      0.086      0.516
 C2   C3 #4      C4     1    1    1    0     113.624    109.608      4.016      0.292      0.851
 C2   C3 #4      H3     1    1    5    0     107.171    110.549     -3.378      0.163      0.636
 C2   C3 #4      H4     1    1    5    0     109.545    110.549     -1.004      0.014      0.636
 C4   C3 #4      H3     1    1    5    0     109.114    110.549     -1.435      0.029      0.636
 C4   C3 #4      H4     1    1    5    0     111.906    110.549      1.357      0.025      0.636
 H3   C3 #4      H4     5    1    5    0     105.013    108.836     -3.823      0.170      0.516
 BR1  C4 #5      C3    13    1    1    0     108.250    106.820      1.430      0.048      1.078
 BR1  C4 #5      C5    13    1    1    0     108.885    106.820      2.065      0.099      1.078
 BR1  C4 #5      C10   13    1    4    0     106.976    110.047     -3.071      0.216      1.021
 C3   C4 #5      C5     1    1    1    0     111.504    109.608      1.896      0.066      0.851
 C3   C4 #5      C10    1    1    4    0     110.703    110.265      0.438      0.004      1.006
 C5   C4 #5      C10    1    1    4    0     110.377    110.265      0.112      0.000      1.006
 C4   C5 #6      O1     1    1    6    0     109.476    108.133      1.343      0.039      0.992
 C4   C5 #6      C7     1    1    1    0     113.070    109.608      3.462      0.218      0.851
 C4   C5 #6      H5     1    1    5    0     112.514    110.549      1.965      0.053      0.636
 O1   C5 #6      C7     6    1    1    0     100.824    108.133     -7.309      1.221      0.992
 O1   C5 #6      H5     6    1    5    0     108.946    108.577      0.369      0.002      0.781
 C7   C5 #6      H5     1    1    5    0     111.312    110.549      0.763      0.008      0.636
 C5   O1 #7      C6     1    6    3    0     108.916    108.055      0.861      0.015      0.923
 C1   C6 #8      O1     1    3    6    0     108.219    109.716     -1.497      0.052      1.043
 C1   C6 #8      O2     1    3    7    0     127.488    124.410      3.078      0.191      0.938
 O1   C6 #8      O2     6    3    7    0     124.142    124.425     -0.283      0.002      1.155
 C1   C7 #10     C5     1    1    1    0      99.607    109.608    -10.001      1.996      0.851
 C1   C7 #10     H6     1    1    5    0     111.091    110.549      0.542      0.004      0.636
 C1   C7 #10     H7     1    1    5    0     113.691    110.549      3.142      0.135      0.636
 C5   C7 #10     H6     1    1    5    0     109.835    110.549     -0.714      0.007      0.636
 C5   C7 #10     H7     1    1    5    0     115.468    110.549      4.919      0.326      0.636
 H6   C7 #10     H7     5    1    5    0     107.083    108.836     -1.753      0.035      0.516
 C1   C8 #12     O3     1    3    7    0     123.816    124.410     -0.594      0.007      0.938
 C1   C8 #12     O4     1    3    6    0     111.537    109.716      1.821      0.075      1.043
 O3   C8 #12     O4     7    3    6    0     124.560    124.425      0.135      0.000      1.155
 C8   O4 #13     C9     3    6    1    0     114.358    108.055      6.303      0.769      0.923
 O4   C9 #14     H8     6    1    5    0     108.021    108.577     -0.556      0.005      0.781
 O4   C9 #14     H9     6    1    5    0     110.344    108.577      1.767      0.053      0.781
 O4   C9 #14     H10    6    1    5    0     110.560    108.577      1.983      0.066      0.781
 H8   C9 #14     H9     5    1    5    0     108.523    108.836     -0.313      0.001      0.516
 H8   C9 #14     H10    5    1    5    0     108.476    108.836     -0.360      0.001      0.516
 H9   C9 #14     H10    5    1    5    0     110.828    108.836      1.992      0.044      0.516
 C4   C10 #15    N1     1    4   42    0     179.800    180.000     -0.200      0.000      0.463

     TOTAL ANGLE STRAIN ENERGY =     8.8275


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #2      C6     1    1    3    0     108.622      1.105      0.037      0.022      0.211
 C6   C1 #2      C2     3    1    1    0     108.622      1.105      0.012      0.003      0.092
 C2   C1 #2      C7     1    1    1    0     109.753      0.145      0.037      0.003      0.206
 C7   C1 #2      C2     1    1    1    0     109.753      0.145      0.011      0.001      0.206
 C2   C1 #2      C8     1    1    3    0     112.375      4.858      0.037      0.095      0.211
 C8   C1 #2      C2     3    1    1    0     112.375      4.858      0.015      0.017      0.092
 C6   C1 #2      C7     3    1    1    0      99.703     -7.814      0.012     -0.022      0.092
 C7   C1 #2      C6     1    1    3    0      99.703     -7.814      0.011     -0.047      0.211
 C6   C1 #2      C8     3    1    3    0     113.948      2.202      0.012      0.020      0.300
 C8   C1 #2      C6     3    1    3    0     113.948      2.202      0.015      0.025      0.300
 C7   C1 #2      C8     1    1    3    0     111.698      4.181      0.011      0.025      0.211
 C8   C1 #2      C7     3    1    1    0     111.698      4.181      0.015      0.015      0.092
 C1   C2 #3      C3     1    1    1    0     113.464      3.856      0.037      0.074      0.206
 C3   C2 #3      C1     1    1    1    0     113.464      3.856      0.035      0.070      0.206
 C1   C2 #3      H1     1    1    5    0     109.297     -1.252      0.037     -0.026      0.227
 H1   C2 #3      C1     5    1    1    0     109.297     -1.252      0.005     -0.001      0.070
 C1   C2 #3      H2     1    1    5    0     110.316     -0.233      0.037     -0.005      0.227
 H2   C2 #3      C1     5    1    1    0     110.316     -0.233      0.005      0.000      0.070
 C3   C2 #3      H1     1    1    5    0     108.763     -1.786      0.035     -0.036      0.227
 H1   C2 #3      C3     5    1    1    0     108.763     -1.786      0.005     -0.002      0.070
 C3   C2 #3      H2     1    1    5    0     108.617     -1.932      0.035     -0.038      0.227
 H2   C2 #3      C3     5    1    1    0     108.617     -1.932      0.005     -0.002      0.070
 H1   C2 #3      H2     5    1    5    0     106.110     -2.726      0.005     -0.004      0.115
 H2   C2 #3      H1     5    1    5    0     106.110     -2.726      0.005     -0.004      0.115
 C2   C3 #4      C4     1    1    1    0     113.624      4.016      0.035      0.072      0.206
 C4   C3 #4      C2     1    1    1    0     113.624      4.016      0.035      0.073      0.206
 C2   C3 #4      H3     1    1    5    0     107.171     -3.378      0.035     -0.067      0.227
 H3   C3 #4      C2     5    1    1    0     107.171     -3.378      0.007     -0.004      0.070
 C2   C3 #4      H4     1    1    5    0     109.545     -1.004      0.035     -0.020      0.227
 H4   C3 #4      C2     5    1    1    0     109.545     -1.004      0.005     -0.001      0.070
 C4   C3 #4      H3     1    1    5    0     109.114     -1.435      0.035     -0.029      0.227
 H3   C3 #4      C4     5    1    1    0     109.114     -1.435      0.007     -0.002      0.070
 C4   C3 #4      H4     1    1    5    0     111.906      1.357      0.035      0.027      0.227
 H4   C3 #4      C4     5    1    1    0     111.906      1.357      0.005      0.001      0.070
 H3   C3 #4      H4     5    1    5    0     105.013     -3.823      0.007     -0.008      0.115
 H4   C3 #4      H3     5    1    5    0     105.013     -3.823      0.005     -0.005      0.115
 BR1  C4 #5      C3    13    1    1    0     108.250      1.430      0.038      0.067      0.500
 C3   C4 #5      BR1    1    1   13    0     108.250      1.430      0.035      0.038      0.300
 BR1  C4 #5      C5    13    1    1    0     108.885      2.065      0.038      0.097      0.500
 C5   C4 #5      BR1    1    1   13    0     108.885      2.065      0.041      0.064      0.300
 BR1  C4 #5      C10   13    1    4    0     106.976     -3.071      0.038     -0.145      0.500
 C10  C4 #5      BR1    4    1   13    0     106.976     -3.071      0.018     -0.041      0.300
 C3   C4 #5      C5     1    1    1    0     111.504      1.896      0.035      0.035      0.206
 C5   C4 #5      C3     1    1    1    0     111.504      1.896      0.041      0.040      0.206
 C3   C4 #5      C10    1    1    4    0     110.703      0.438      0.035      0.012      0.300
 C10  C4 #5      C3     4    1    1    0     110.703      0.438      0.018      0.006      0.300
 C5   C4 #5      C10    1    1    4    0     110.377      0.112      0.041      0.003      0.300
 C10  C4 #5      C5     4    1    1    0     110.377      0.112      0.018      0.001      0.300
 C4   C5 #6      O1     1    1    6    0     109.476      1.343      0.041      0.024      0.173
 O1   C5 #6      C4     6    1    1    0     109.476      1.343      0.031      0.043      0.417
 C4   C5 #6      C7     1    1    1    0     113.070      3.462      0.041      0.074      0.206
 C7   C5 #6      C4     1    1    1    0     113.070      3.462      0.011      0.019      0.206
 C4   C5 #6      H5     1    1    5    0     112.514      1.965      0.041      0.046      0.227
 H5   C5 #6      C4     5    1    1    0     112.514      1.965      0.003      0.001      0.070
 O1   C5 #6      C7     6    1    1    0     100.824     -7.309      0.031     -0.234      0.417
 C7   C5 #6      O1     1    1    6    0     100.824     -7.309      0.011     -0.034      0.173
 O1   C5 #6      H5     6    1    5    0     108.946      0.369      0.031      0.012      0.436
 H5   C5 #6      O1     5    1    6    0     108.946      0.369      0.003      0.000      0.013
 C7   C5 #6      H5     1    1    5    0     111.312      0.763      0.011      0.005      0.227
 H5   C5 #6      C7     5    1    1    0     111.312      0.763      0.003      0.000      0.070
 C5   O1 #7      C6     1    6    3    0     108.916      0.861      0.031     -0.010     -0.153
 C6   O1 #7      C5     3    6    1    0     108.916      0.861      0.024      0.013      0.252
 C1   C6 #8      O1     1    3    6    0     108.219     -1.497      0.012     -0.015      0.338
 O1   C6 #8      C1     6    3    1    0     108.219     -1.497      0.024     -0.065      0.732
 C1   C6 #8      O2     1    3    7    0     127.488      3.078      0.012      0.015      0.154
 O2   C6 #8      C1     7    3    1    0     127.488      3.078     -0.005     -0.033      0.856
 O1   C6 #8      O2     6    3    7    0     124.142     -0.283      0.024     -0.008      0.494
 O2   C6 #8      O1     7    3    6    0     124.142     -0.283     -0.005      0.002      0.578
 C1   C7 #10     C5     1    1    1    0      99.607    -10.001      0.011     -0.058      0.206
 C5   C7 #10     C1     1    1    1    0      99.607    -10.001      0.011     -0.055      0.206
 C1   C7 #10     H6     1    1    5    0     111.091      0.542      0.011      0.003      0.227
 H6   C7 #10     C1     5    1    1    0     111.091      0.542      0.005      0.001      0.070
 C1   C7 #10     H7     1    1    5    0     113.691      3.142      0.011      0.020      0.227
 H7   C7 #10     C1     5    1    1    0     113.691      3.142      0.000      0.000      0.070
 C5   C7 #10     H6     1    1    5    0     109.835     -0.714      0.011     -0.004      0.227
 H6   C7 #10     C5     5    1    1    0     109.835     -0.714      0.005     -0.001      0.070
 C5   C7 #10     H7     1    1    5    0     115.468      4.919      0.011      0.030      0.227
 H7   C7 #10     C5     5    1    1    0     115.468      4.919      0.000      0.000      0.070
 H6   C7 #10     H7     5    1    5    0     107.083     -1.753      0.005     -0.003      0.115
 H7   C7 #10     H6     5    1    5    0     107.083     -1.753      0.000      0.000      0.115
 C1   C8 #12     O3     1    3    7    0     123.816     -0.594      0.015     -0.004      0.154
 O3   C8 #12     C1     7    3    1    0     123.816     -0.594      0.003     -0.003      0.856
 C1   C8 #12     O4     1    3    6    0     111.537      1.821      0.015      0.024      0.338
 O4   C8 #12     C1     6    3    1    0     111.537      1.821      0.005      0.018      0.732
 O3   C8 #12     O4     7    3    6    0     124.560      0.135      0.003      0.001      0.578
 O4   C8 #12     O3     6    3    7    0     124.560      0.135      0.005      0.001      0.494
 C8   O4 #13     C9     3    6    1    0     114.358      6.303      0.005      0.022      0.252
 C9   O4 #13     C8     1    6    3    0     114.358      6.303      0.011     -0.028     -0.153
 O4   C9 #14     H8     6    1    5    0     108.021     -0.556      0.011     -0.007      0.436
 H8   C9 #14     O4     5    1    6    0     108.021     -0.556      0.000      0.000      0.013
 O4   C9 #14     H9     6    1    5    0     110.344      1.767      0.011      0.022      0.436
 H9   C9 #14     O4     5    1    6    0     110.344      1.767      0.001      0.000      0.013
 O4   C9 #14     H10    6    1    5    0     110.560      1.983      0.011      0.025      0.436
 H10  C9 #14     O4     5    1    6    0     110.560      1.983      0.001      0.000      0.013
 H8   C9 #14     H9     5    1    5    0     108.523     -0.313      0.000      0.000      0.115
 H9   C9 #14     H8     5    1    5    0     108.523     -0.313      0.001      0.000      0.115
 H8   C9 #14     H10    5    1    5    0     108.476     -0.360      0.000      0.000      0.115
 H10  C9 #14     H8     5    1    5    0     108.476     -0.360      0.001      0.000      0.115
 H9   C9 #14     H10    5    1    5    0     110.828      1.992      0.001      0.001      0.115
 H10  C9 #14     H9     5    1    5    0     110.828      1.992      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2597


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C6   O1   O2 #9          1  3  6  7         3.445       0.037      0.141
 C1   C6   O2   O1 #7          1  3  7  6        -4.125       0.053      0.141
 O1   C6   O2   C1 #2          6  3  7  1         3.954       0.048      0.141
 C1   C8   O3   O4 #13         1  3  7  6         3.023       0.028      0.141
 C1   C8   O4   O3 #11         1  3  6  7        -2.700       0.023      0.141
 O3   C8   O4   C1 #2          7  3  6  1         3.050       0.029      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2171


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C4 #5      C3 #4      C2       13   1   1   1     0     -84.276     0.106   0.000   0.000   0.300
 BR1  C4 #5      C3 #4      H3       13   1   1   5     0     156.212     0.102   0.000   0.000   0.300
 BR1  C4 #5      C3 #4      H4       13   1   1   5     0      40.436     0.072   0.000   0.000   0.300
 BR1  C4 #5      C5 #6      O1       13   1   1   6     0     175.455     0.004   0.000   0.000   0.300
 BR1  C4 #5      C5 #6      C7       13   1   1   1     0      63.916     0.003   0.000   0.000   0.300
 BR1  C4 #5      C5 #6      H5       13   1   1   5     0     -63.253     0.002   0.000   0.000   0.300
 C1   C2 #3      C3 #4      C4        1   1   1   1     0     -38.130     0.449   0.103   0.681   0.332
 C1   C2 #3      C3 #4      H3        1   1   1   5     0      82.483    -0.177   0.639  -0.630   0.264
 C1   C2 #3      C3 #4      H4        1   1   1   5     0    -164.102     0.008   0.639  -0.630   0.264
 C1   C6 #8      O1 #7      C5        1   3   6   1     5      -3.065     0.010   0.000   3.600   0.000
 C1   C7 #10     C5 #6      C4        1   1   1   1     0      71.258     0.707   0.103   0.681   0.332
 C1   C7 #10     C5 #6      O1        1   1   1   6     5     -45.511     0.007   0.000   0.000   0.054
 C1   C7 #10     C5 #6      H5        1   1   1   5     0    -160.942     0.011   0.639  -0.630   0.264
 C1   C8 #12     O4 #13     C9        1   3   6   1     0    -179.309     0.001  -1.244   5.482   0.365
 C2   C1 #2      C6 #8      O1        1   1   3   6     0      88.905    -0.297  -0.117  -0.333   0.202
 C2   C1 #2      C6 #8      O2        1   1   3   7     0     -86.752     0.709   0.825   0.139   0.325
 C2   C1 #2      C7 #10     C5        1   1   1   1     0     -71.022     0.704   0.103   0.681   0.332
 C2   C1 #2      C7 #10     H6        1   1   1   5     0     173.248     0.002   0.639  -0.630   0.264
 C2   C1 #2      C7 #10     H7        1   1   1   5     0      52.381     0.130   0.639  -0.630   0.264
 C2   C1 #2      C8 #12     O3        1   1   3   7     0     -15.350     1.095   0.825   0.139   0.325
 C2   C1 #2      C8 #12     O4        1   1   3   6     0     167.900     0.004  -0.117  -0.333   0.202
 C2   C3 #4      C4 #5      C5        1   1   1   1     0      35.474     0.442   0.103   0.681   0.332
 C2   C3 #4      C4 #5      C10       1   1   1   4     0     158.771     0.084   0.000   0.000   0.300
 C3   C2 #3      C1 #2      C6        1   1   1   3     0     -49.459    -0.025   0.066  -0.156   0.143
 C3   C2 #3      C1 #2      C7        1   1   1   1     0      58.598     0.575   0.103   0.681   0.332
 C3   C2 #3      C1 #2      C8        1   1   1   3     0    -176.467     0.001   0.066  -0.156   0.143
 C3   C4 #5      C5 #6      O1        1   1   1   6     0      56.081     0.679  -0.688   1.757   0.477
 C3   C4 #5      C5 #6      C7        1   1   1   1     0     -55.458     0.547   0.103   0.681   0.332
 C3   C4 #5      C5 #6      H5        1   1   1   5     0     177.373     0.000   0.639  -0.630   0.264
 C4   C3 #4      C2 #3      H1        1   1   1   5     0      83.736    -0.179   0.639  -0.630   0.264
 C4   C3 #4      C2 #3      H2        1   1   1   5     0    -161.197     0.011   0.639  -0.630   0.264
 C4   C5 #6      O1 #7      C6        1   1   6   3     0     -88.538    -0.133  -0.547   0.000   0.320
 C4   C5 #6      C7 #10     H6        1   1   1   5     0    -172.060     0.002   0.639  -0.630   0.264
 C4   C5 #6      C7 #10     H7        1   1   1   5     0     -50.882     0.157   0.639  -0.630   0.264
 C5   C4 #5      C3 #4      H3        1   1   1   5     0     -84.038    -0.179   0.639  -0.630   0.264
 C5   C4 #5      C3 #4      H4        1   1   1   5     0     160.186     0.011   0.639  -0.630   0.264
 C5   O1 #7      C6 #8      O2        1   6   3   7     0     172.771     0.083   0.682   7.184  -0.935
 C5   C7 #10     C1 #2      C6        1   1   1   3     5      42.908     0.083   0.200  -0.800   1.500
 C5   C7 #10     C1 #2      C8        1   1   1   3     0     163.654     0.014   0.066  -0.156   0.143
 O1   C5 #6      C4 #5      C10       6   1   1   4     0     -67.401     0.011   0.000   0.000   0.300
 O1   C5 #6      C7 #10     H6        6   1   1   5     0      71.170     0.551  -0.654   1.072   0.279
 O1   C5 #6      C7 #10     H7        6   1   1   5     0    -167.651     0.070  -0.654   1.072   0.279
 O1   C6 #8      C1 #2      C7        6   3   1   1     5     -25.894     0.000   0.000   0.000   0.000
 O1   C6 #8      C1 #2      C8        6   3   1   3     0    -144.995     0.320   0.000   0.400   0.300
 C6   C1 #2      C2 #3      H1        3   1   1   5     0    -171.027     0.000  -0.256   0.058   0.000
 C6   C1 #2      C2 #3      H2        3   1   1   5     0      72.669    -0.113  -0.256   0.058   0.000
 C6   C1 #2      C7 #10     H6        3   1   1   5     0     -72.822    -0.113  -0.256   0.058   0.000
 C6   C1 #2      C7 #10     H7        3   1   1   5     0     166.311     0.000  -0.256   0.058   0.000
 C6   C1 #2      C8 #12     O3        3   1   3   7     0    -139.453     0.474   0.000   0.400   0.400
 C6   C1 #2      C8 #12     O4        3   1   3   6     0      43.797     0.242   0.000   0.400   0.300
 C6   O1 #7      C5 #6      C7        3   6   1   1     5      30.854     0.138   0.000  -0.200   0.400
 C6   O1 #7      C5 #6      H5        3   6   1   5     0     148.039    -0.124   0.572   0.000  -0.304
 O2   C6 #8      C1 #2      C7        7   3   1   1     0     158.449     0.141   0.825   0.139   0.325
 O2   C6 #8      C1 #2      C8        7   3   1   3     0      39.348     0.267   0.000   0.400   0.400
 C7   C1 #2      C2 #3      H1        1   1   1   5     0     -62.969    -0.034   0.639  -0.630   0.264
 C7   C1 #2      C2 #3      H2        1   1   1   5     0    -179.273     0.000   0.639  -0.630   0.264
 C7   C1 #2      C8 #12     O3        1   1   3   7     0     108.510     0.703   0.825   0.139   0.325
 C7   C1 #2      C8 #12     O4        1   1   3   6     0     -68.240    -0.358  -0.117  -0.333   0.202
 C7   C5 #6      C4 #5      C10       1   1   1   4     0    -178.939     0.000   0.000   0.000   0.300
 O3   C8 #12     O4 #13     C9        7   3   6   1     0       3.970    -0.209   0.682   7.184  -0.935
 C8   C1 #2      C2 #3      H1        3   1   1   5     0      61.966    -0.143  -0.256   0.058   0.000
 C8   C1 #2      C2 #3      H2        3   1   1   5     0     -54.339    -0.164  -0.256   0.058   0.000
 C8   C1 #2      C7 #10     H6        3   1   1   5     0      47.924    -0.182  -0.256   0.058   0.000
 C8   C1 #2      C7 #10     H7        3   1   1   5     0     -72.943    -0.113  -0.256   0.058   0.000
 C8   O4 #13     C9 #14     H8        3   6   1   5     0     177.607    -0.001   0.572   0.000  -0.304
 C8   O4 #13     C9 #14     H9        3   6   1   5     0     -63.908     0.409   0.572   0.000  -0.304
 C8   O4 #13     C9 #14     H10       3   6   1   5     0      59.055     0.433   0.572   0.000  -0.304
 C10  C4 #5      C3 #4      H3        4   1   1   5     0      39.259     0.080   0.000   0.000   0.300
 C10  C4 #5      C3 #4      H4        4   1   1   5     0     -76.517     0.053   0.000   0.000   0.300
 C10  C4 #5      C5 #6      H5        4   1   1   5     0      53.891     0.008   0.000   0.000   0.300
 H1   C2 #3      C3 #4      H3        5   1   1   5     0    -155.652    -0.112   0.284  -1.386   0.314
 H1   C2 #3      C3 #4      H4        5   1   1   5     0     -42.236    -0.316   0.284  -1.386   0.314
 H2   C2 #3      C3 #4      H3        5   1   1   5     0     -40.585    -0.262   0.284  -1.386   0.314
 H2   C2 #3      C3 #4      H4        5   1   1   5     0      72.831    -1.047   0.284  -1.386   0.314
 H5   C5 #6      C7 #10     H6        5   1   1   5     0     -44.261    -0.381   0.284  -1.386   0.314
 H5   C5 #6      C7 #10     H7        5   1   1   5     0      76.918    -1.083   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.9693


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -10.780    21.162    54.420   -33.257   -34.734     2.792

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #2      BR1 #1      4.075   -0.154    0.200   -0.355   -2.259  4.157  0.156 
 C2 #3      BR1 #1      3.574    0.165    0.998   -0.833    0.000  4.157  0.156 
 C4 #5      C1 #2       2.926    1.189    2.115   -0.926    4.390  3.938  0.068 
 C5 #6      C2 #3       2.865    1.546    2.608   -1.061    0.000  3.938  0.068 
 O1 #7      BR1 #1      4.204   -0.134    0.083   -0.217    5.791  4.031  0.143 
 O1 #7      C2 #3       3.112    0.223    0.696   -0.473    0.000  3.771  0.068 
 O1 #7      C3 #4       2.913    0.701    1.425   -0.723    0.000  3.771  0.068 
 C6 #8      BR1 #1      4.756   -0.105    0.029   -0.134  -10.474  4.175  0.157 
 C6 #8      C3 #4       2.895    1.463    2.493   -1.030    0.000  3.961  0.068 
 C6 #8      C4 #5       3.091    0.603    1.279   -0.677   22.468  3.961  0.068 
 O2 #9      C2 #3       3.227    0.066    0.418   -0.352    0.000  3.747  0.067 
 O2 #9      C3 #4       3.693   -0.066    0.080   -0.146    0.000  3.747  0.067 
 O2 #9      C4 #5       4.136   -0.051    0.018   -0.070  -19.442  3.747  0.067 
 O2 #9      C5 #6       3.470   -0.045    0.175   -0.220  -11.294  3.747  0.067 
 C7 #10     BR1 #1      3.308    1.012    2.383   -1.371    0.000  4.157  0.156 
 C7 #10     C3 #4       3.014    0.802    1.569   -0.767    0.000  3.938  0.068 
 C7 #10     O2 #9       3.481   -0.047    0.168   -0.215    0.000  3.747  0.067 
 O3 #11     C2 #3       2.826    0.963    1.790   -0.828    0.000  3.747  0.067 
 O3 #11     C6 #8       3.590   -0.058    0.124   -0.183  -25.702  3.776  0.066 
 O3 #11     O2 #9       3.954   -0.052    0.015   -0.068   26.949  3.493  0.076 
 O3 #11     C7 #10      3.392   -0.024    0.231   -0.255    0.000  3.747  0.067 
 C8 #12     C3 #4       3.918   -0.068    0.078   -0.145    0.000  3.961  0.068 
 C8 #12     C4 #5       4.396   -0.051    0.017   -0.068   21.165  3.961  0.068 
 C8 #12     C5 #6       3.696   -0.051    0.162   -0.213   12.269  3.961  0.068 
 C8 #12     O1 #7       3.613   -0.060    0.127   -0.186  -19.266  3.799  0.067 
 C8 #12     O2 #9       2.989    0.467    1.065   -0.598  -30.785  3.776  0.066 
 O4 #13     C2 #3       3.730   -0.068    0.078   -0.146    0.000  3.771  0.068 
 O4 #13     C5 #6       4.119   -0.055    0.022   -0.076   -9.591  3.771  0.068 
 O4 #13     O1 #7       3.798   -0.067    0.033   -0.099   15.957  3.558  0.076 
 O4 #13     C6 #8       2.798    1.318    2.289   -0.971  -24.778  3.799  0.067 
 O4 #13     O2 #9       3.048    0.065    0.459   -0.393   26.274  3.526  0.076 
 O4 #13     C7 #10      2.978    0.501    1.130   -0.629    0.000  3.771  0.068 
 C9 #14     C1 #2       3.685   -0.053    0.156   -0.209    2.278  3.938  0.068 
 C9 #14     C6 #8       4.166   -0.062    0.035   -0.097   14.534  3.961  0.068 
 C9 #14     O2 #9       4.201   -0.048    0.015   -0.063  -12.467  3.747  0.067 
 C9 #14     C7 #10      4.288   -0.055    0.022   -0.078    0.000  3.938  0.068 
 C9 #14     O3 #11      2.662    1.996    3.207   -1.211  -14.656  3.747  0.067 
 C10 #15    C1 #2       4.190   -0.064    0.044   -0.107    3.412  4.053  0.067 
 C10 #15    C2 #3       3.840   -0.058    0.132   -0.190    0.000  4.053  0.067 
 C10 #15    O1 #7       2.968    0.839    1.596   -0.757  -12.670  3.909  0.064 
 C10 #15    C6 #8       3.920   -0.063    0.109   -0.173   19.685  4.073  0.067 
 C10 #15    C7 #10      3.847   -0.059    0.129   -0.188    0.000  4.053  0.067 
 N1 #16     BR1 #1      3.735   -0.048    0.571   -0.619    8.432  4.139  0.158 
 N1 #16     C3 #4       3.495   -0.006    0.286   -0.292    0.000  3.914  0.070 
 N1 #16     C5 #6       3.494   -0.006    0.286   -0.293  -10.961  3.914  0.070 
 N1 #16     O1 #7       3.756   -0.071    0.068   -0.139   20.901  3.742  0.071 
 H1 #17     BR1 #1      3.349    0.061    0.357   -0.296    0.000  3.900  0.055 
 H1 #17     C4 #5       3.014    0.066    0.244   -0.178    0.000  3.599  0.028 
 H1 #17     C5 #6       3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H1 #17     C6 #8       3.425   -0.023    0.058   -0.081    0.000  3.633  0.027 
 H1 #17     C7 #10      2.763    0.317    0.629   -0.311    0.000  3.599  0.028 
 H1 #17     O3 #11      2.726    0.102    0.343   -0.241    0.000  3.280  0.036 
 H1 #17     C8 #12      2.796    0.300    0.600   -0.300    0.000  3.633  0.027 
 H2 #18     C4 #5       3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2 #18     C5 #6       3.809   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H2 #18     C6 #8       2.830    0.251    0.528   -0.277    0.000  3.633  0.027 
 H2 #18     O2 #9       3.177   -0.035    0.054   -0.089    0.000  3.280  0.036 
 H2 #18     C7 #10      3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H2 #18     O3 #11      2.808    0.045    0.244   -0.199    0.000  3.280  0.036 
 H2 #18     C8 #12      2.753    0.373    0.704   -0.331    0.000  3.633  0.027 
 H3 #19     BR1 #1      3.822   -0.054    0.071   -0.125    0.000  3.900  0.055 
 H3 #19     C1 #2       2.981    0.085    0.276   -0.191    0.000  3.599  0.028 
 H3 #19     C5 #6       2.992    0.078    0.264   -0.186    0.000  3.599  0.028 
 H3 #19     O1 #7       2.833    0.051    0.252   -0.200    0.000  3.325  0.035 
 H3 #19     C6 #8       2.774    0.336    0.651   -0.315    0.000  3.633  0.027 
 H3 #19     O2 #9       3.270   -0.036    0.038   -0.074    0.000  3.280  0.036 
 H3 #19     C7 #10      3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H3 #19     C10 #15     2.578    1.112    1.687   -0.575    0.000  3.763  0.025 
 H3 #19     N1 #16      3.353   -0.024    0.064   -0.088    0.000  3.563  0.030 
 H3 #19     H1 #17      3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H3 #19     H2 #18      2.334    0.172    0.379   -0.206    0.000  2.970  0.022 
 H4 #20     BR1 #1      2.881    1.036    1.813   -0.778    0.000  3.900  0.055 
 H4 #20     C1 #2       3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H4 #20     C5 #6       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H4 #20     C7 #10      3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H4 #20     C10 #15     2.901    0.268    0.539   -0.271    0.000  3.763  0.025 
 H4 #20     N1 #16      3.777   -0.027    0.014   -0.041    0.000  3.563  0.030 
 H4 #20     H1 #17      2.383    0.121    0.301   -0.180    0.000  2.970  0.022 
 H4 #20     H2 #18      2.574    0.016    0.126   -0.109    0.000  2.970  0.022 
 H5 #21     BR1 #1      3.109    0.346    0.823   -0.477    0.000  3.900  0.055 
 H5 #21     C1 #2       3.300   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H5 #21     C3 #4       3.523   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H5 #21     C6 #8       3.184    0.011    0.140   -0.130    0.000  3.633  0.027 
 H5 #21     C10 #15     2.730    0.591    0.990   -0.399    0.000  3.763  0.025 
 H5 #21     N1 #16      3.540   -0.030    0.032   -0.062    0.000  3.563  0.030 
 H6 #22     BR1 #1      4.203   -0.046    0.021   -0.067    0.000  3.900  0.055 
 H6 #22     C2 #3       3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H6 #22     C4 #5       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H6 #22     O1 #7       2.612    0.283    0.620   -0.338    0.000  3.325  0.035 
 H6 #22     C6 #8       2.655    0.592    1.009   -0.417    0.000  3.633  0.027 
 H6 #22     C8 #12      2.683    0.522    0.912   -0.390    0.000  3.633  0.027 
 H6 #22     O4 #13      2.632    0.250    0.571   -0.321    0.000  3.325  0.035 
 H6 #22     C9 #14      3.863   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H6 #22     H5 #21      2.417    0.094    0.258   -0.164    0.000  2.970  0.022 
 H7 #23     BR1 #1      2.857    1.152    1.973   -0.821    0.000  3.900  0.055 
 H7 #23     C2 #3       2.737    0.362    0.693   -0.331    0.000  3.599  0.028 
 H7 #23     C3 #4       3.282   -0.013    0.089   -0.102    0.000  3.599  0.028 
 H7 #23     C4 #5       2.823    0.231    0.502   -0.271    0.000  3.599  0.028 
 H7 #23     O1 #7       3.294   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H7 #23     C6 #8       3.313   -0.013    0.087   -0.100    0.000  3.633  0.027 
 H7 #23     O3 #11      3.470   -0.033    0.018   -0.050    0.000  3.280  0.036 
 H7 #23     C8 #12      2.910    0.160    0.392   -0.232    0.000  3.633  0.027 
 H7 #23     O4 #13      3.566   -0.030    0.014   -0.045    0.000  3.325  0.035 
 H7 #23     H1 #17      2.547    0.025    0.142   -0.117    0.000  2.970  0.022 
 H7 #23     H5 #21      2.694   -0.008    0.073   -0.082    0.000  2.970  0.022 
 H8 #24     C8 #12      3.258   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H9 #25     O3 #11      2.670    0.157    0.433   -0.276    0.000  3.280  0.036 
 H9 #25     C8 #12      2.663    0.572    0.981   -0.409    0.000  3.633  0.027 
 H10 #26    O3 #11      2.654    0.176    0.462   -0.286    0.000  3.280  0.036 
 H10 #26    C8 #12      2.631    0.663    1.105   -0.443    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIDMEL

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C1 #2        37    N2 #3        40    N3 #4        38
 C2 #5        37    N4 #6        40    C3 #7        37    C4 #8        37
 C5 #9        37    N5 #10        9    N6 #11       53    N7 #12       47
 C6 #13       37    C7 #14       37    C8 #15       37    H1 #16       36
 H2 #17       28    H3 #18       28    H4 #19       28    H5 #20       28
 H6 #21        5    H7 #22        5    H8 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C1 #2       CB     N2 #3       NC=N   N3 #4       NPYD
 C2 #5       CB     N4 #6       NC=N   C3 #7       CB     C4 #8       CB  
 C5 #9       CB     N5 #10      N=N    N6 #11      =N=    N7 #12      NAZT
 C6 #13      CB     C7 #14      CB     C8 #15      CB     H1 #16      HPD+
 H2 #17      HNCN   H3 #18      HNCN   H4 #19      HNCN   H5 #20      HNCN
 H6 #21      HC     H7 #22      HC     H8 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C1 #2      0.771    N2 #3     -0.900    N3 #4     -0.620
 C2 #5      0.410    N4 #6     -0.900    C3 #7      0.000    C4 #8     -0.150
 C5 #9      0.179    N5 #10    -0.497    N6 #11     0.688    N7 #12    -0.370
 C6 #13    -0.150    C7 #14    -0.150    C8 #15     0.361    H1 #16     0.457
 H2 #17     0.400    H3 #18     0.400    H4 #19     0.400    H5 #20     0.400
 H6 #21     0.150    H7 #22     0.150    H8 #23     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C2 #5      0.000    N4 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    N5 #10     0.000    N6 #11     0.000    N7 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -81.78540
 
 Bond Stretching          2.79418
 Angle Bending            5.33440
 Out-of-Plane Bending     1.24279
 Stretch-Bend            -0.23168
 Bond Torsion
     Rotatable Bonds     13.25652
     Ring Bonds           0.16120
     Total Torsion       13.41772
 Nonbonded
     vdW Repulsion       51.71777
     vdW Attraction     -24.51781
     Net vdW             27.19996
 Electrostatic         -131.54276
 
     RMS gradient =  1.04E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         58   37     0      1.329    1.326    0.003     0.004     7.432
 N1 #1      C8 #15        58   37     0      1.339    1.326    0.013     0.087     7.432
 N1 #1      H1 #16        58   36     0      1.012    1.019   -0.007     0.023     6.610
 C1 #2      N2 #3         37   40     0      1.380    1.398   -0.018     0.147     6.168
 C1 #2      N3 #4         37   38     0      1.337    1.333    0.004     0.005     5.737
 N2 #3      H2 #17        40   28     0      1.013    1.018   -0.005     0.010     6.576
 N2 #3      H3 #18        40   28     0      1.022    1.018    0.004     0.007     6.576
 N3 #4      C2 #5         38   37     0      1.342    1.333    0.009     0.035     5.737
 C2 #5      N4 #6         37   40     0      1.388    1.398   -0.010     0.042     6.168
 C2 #5      C3 #7         37   37     0      1.405    1.374    0.031     0.360     5.573
 N4 #6      H4 #19        40   28     0      1.018    1.018    0.000     0.000     6.576
 N4 #6      H5 #20        40   28     0      1.015    1.018   -0.003     0.003     6.576
 C3 #7      C4 #8         37   37     0      1.415    1.374    0.041     0.613     5.573
 C3 #7      C8 #15        37   37     0      1.408    1.374    0.034     0.442     5.573
 C4 #8      C5 #9         37   37     0      1.399    1.374    0.025     0.239     5.573
 C4 #8      H6 #21        37    5     0      1.090    1.084    0.006     0.013     5.306
 C5 #9      N5 #10        37    9     1      1.398    1.393    0.005     0.010     5.529
 C5 #9      C6 #13        37   37     0      1.398    1.374    0.024     0.217     5.573
 N5 #10     N6 #11         9   53     0      1.248    1.242    0.006     0.022     7.291
 N6 #11     N7 #12        53   47     0      1.140    1.140    0.000     0.000    12.192
 C6 #13     C7 #14        37   37     0      1.398    1.374    0.024     0.221     5.573
 C6 #13     H7 #22        37    5     0      1.090    1.084    0.006     0.014     5.306
 C7 #14     C8 #15        37   37     0      1.401    1.374    0.027     0.275     5.573
 C7 #14     H8 #23        37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     2.7942


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C8    37   58   37    0     121.064    122.710     -1.646      0.060      0.996
 C1   N1 #1      H1    37   58   36    0     117.232    118.713     -1.481      0.032      0.650
 C8   N1 #1      H1    37   58   36    0     121.622    118.713      2.909      0.118      0.650
 N1   C1 #2      N2    58   37   40    0     118.179    119.417     -1.238      0.037      1.103
 N1   C1 #2      N3    58   37   38    0     123.696    128.362     -4.666      0.483      0.979
 N2   C1 #2      N3    40   37   38    0     118.110    123.755     -5.645      0.744      1.024
 C1   N2 #3      H2    37   40   28    0     116.512    110.288      6.224      0.538      0.662
 C1   N2 #3      H3    37   40   28    0     108.558    110.288     -1.730      0.044      0.662
 H2   N2 #3      H3    28   40   28    0     111.101    109.160      1.941      0.046      0.560
 C1   N3 #4      C2    37   38   37    0     116.983    115.406      1.577      0.058      1.085
 N3   C2 #5      N4    38   37   40    0     115.378    123.755     -8.377      1.667      1.024
 N3   C2 #5      C3    38   37   37    0     122.802    126.139     -3.337      0.149      0.596
 N4   C2 #5      C3    40   37   37    0     121.746    121.633      0.113      0.000      1.045
 C2   N4 #6      H4    37   40   28    0     110.563    110.288      0.275      0.001      0.662
 C2   N4 #6      H5    37   40   28    0     114.829    110.288      4.541      0.290      0.662
 H4   N4 #6      H5    28   40   28    0     111.088    109.160      1.928      0.045      0.560
 C2   C3 #7      C4    37   37   37    0     125.102    119.977      5.125      0.371      0.669
 C2   C3 #7      C8    37   37   37    0     116.394    119.977     -3.583      0.193      0.669
 C4   C3 #7      C8    37   37   37    0     118.500    119.977     -1.477      0.032      0.669
 C3   C4 #8      C5    37   37   37    0     121.217    119.977      1.240      0.022      0.669
 C3   C4 #8      H6    37   37    5    0     120.302    120.571     -0.269      0.001      0.563
 C5   C4 #8      H6    37   37    5    0     118.480    120.571     -2.091      0.055      0.563
 C4   C5 #9      N5    37   37    9    1     120.206    121.003     -0.797      0.014      0.974
 C4   C5 #9      C6    37   37   37    0     119.164    119.977     -0.813      0.010      0.669
 N5   C5 #9      C6     9   37   37    1     120.560    121.003     -0.443      0.004      0.974
 C5   N5 #10     N6    37    9   53    1     112.696    110.162      2.534      0.186      1.343
 N5   N6 #11     N7     9   53   47    0     179.323    180.000     -0.677      0.007      0.649
 C5   C6 #13     C7    37   37   37    0     120.662    119.977      0.685      0.007      0.669
 C5   C6 #13     H7    37   37    5    0     119.472    120.571     -1.099      0.015      0.563
 C7   C6 #13     H7    37   37    5    0     119.865    120.571     -0.706      0.006      0.563
 C6   C7 #14     C8    37   37   37    0     120.033    119.977      0.056      0.000      0.669
 C6   C7 #14     H8    37   37    5    0     118.413    120.571     -2.158      0.058      0.563
 C8   C7 #14     H8    37   37    5    0     121.554    120.571      0.983      0.012      0.563
 N1   C8 #15     C3    58   37   37    0     119.052    120.052     -1.000      0.022      1.014
 N1   C8 #15     C7    58   37   37    0     120.538    120.052      0.486      0.005      1.014
 C3   C8 #15     C7    37   37   37    0     120.410    119.977      0.433      0.003      0.669

     TOTAL ANGLE STRAIN ENERGY =     5.3344


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C8    37   58   37    0     121.064     -1.646      0.003     -0.004      0.300
 C8   N1 #1      C1    37   58   37    0     121.064     -1.646      0.013     -0.016      0.300
 C1   N1 #1      H1    37   58   36    0     117.232     -1.481      0.003     -0.003      0.300
 H1   N1 #1      C1    36   58   37    0     117.232     -1.481     -0.007      0.003      0.100
 C8   N1 #1      H1    37   58   36    0     121.622      2.909      0.013      0.028      0.300
 H1   N1 #1      C8    36   58   37    0     121.622      2.909     -0.007     -0.005      0.100
 N1   C1 #2      N2    58   37   40    0     118.179     -1.238      0.003     -0.003      0.300
 N2   C1 #2      N1    40   37   58    0     118.179     -1.238     -0.018      0.017      0.300
 N1   C1 #2      N3    58   37   38    0     123.696     -4.666      0.003     -0.010      0.300
 N3   C1 #2      N1    38   37   58    0     123.696     -4.666      0.004     -0.013      0.300
 N2   C1 #2      N3    40   37   38    0     118.110     -5.645     -0.018      0.076      0.300
 N3   C1 #2      N2    38   37   40    0     118.110     -5.645      0.004     -0.015      0.300
 C1   N2 #3      H2    37   40   28    0     116.512      6.224     -0.018     -0.118      0.423
 H2   N2 #3      C1    28   40   37    0     116.512      6.224     -0.005     -0.013      0.186
 C1   N2 #3      H3    37   40   28    0     108.558     -1.730     -0.018      0.033      0.423
 H3   N2 #3      C1    28   40   37    0     108.558     -1.730      0.004     -0.003      0.186
 H2   N2 #3      H3    28   40   28    0     111.101      1.941     -0.005     -0.002      0.094
 H3   N2 #3      H2    28   40   28    0     111.101      1.941      0.004      0.002      0.094
 C1   N3 #4      C2    37   38   37    0     116.983      1.577      0.004     -0.005     -0.342
 C2   N3 #4      C1    37   38   37    0     116.983      1.577      0.009     -0.013     -0.342
 N3   C2 #5      N4    38   37   40    0     115.378     -8.377      0.009     -0.059      0.300
 N4   C2 #5      N3    40   37   38    0     115.378     -8.377     -0.010      0.061      0.300
 N3   C2 #5      C3    38   37   37    0     122.802     -3.337      0.009      0.036     -0.466
 C3   C2 #5      N3    37   37   38    0     122.802     -3.337      0.031      0.110     -0.424
 N4   C2 #5      C3    40   37   37    0     121.746      0.113     -0.010     -0.002      0.901
 C3   C2 #5      N4    37   37   40    0     121.746      0.113      0.031      0.004      0.429
 C2   N4 #6      H4    37   40   28    0     110.563      0.275     -0.010     -0.003      0.423
 H4   N4 #6      C2    28   40   37    0     110.563      0.275      0.000      0.000      0.186
 C2   N4 #6      H5    37   40   28    0     114.829      4.541     -0.010     -0.046      0.423
 H5   N4 #6      C2    28   40   37    0     114.829      4.541     -0.003     -0.005      0.186
 H4   N4 #6      H5    28   40   28    0     111.088      1.928      0.000      0.000      0.094
 H5   N4 #6      H4    28   40   28    0     111.088      1.928     -0.003     -0.001      0.094
 C2   C3 #7      C4    37   37   37    0     125.102      5.125      0.031     -0.164     -0.411
 C4   C3 #7      C2    37   37   37    0     125.102      5.125      0.041     -0.215     -0.411
 C2   C3 #7      C8    37   37   37    0     116.394     -3.583      0.031      0.114     -0.411
 C8   C3 #7      C2    37   37   37    0     116.394     -3.583      0.034      0.127     -0.411
 C4   C3 #7      C8    37   37   37    0     118.500     -1.477      0.041      0.062     -0.411
 C8   C3 #7      C4    37   37   37    0     118.500     -1.477      0.034      0.052     -0.411
 C3   C4 #8      C5    37   37   37    0     121.217      1.240      0.041     -0.052     -0.411
 C5   C4 #8      C3    37   37   37    0     121.217      1.240      0.025     -0.032     -0.411
 C3   C4 #8      H6    37   37    5    0     120.302     -0.269      0.041     -0.007      0.250
 H6   C4 #8      C3     5   37   37    0     120.302     -0.269      0.006     -0.001      0.279
 C5   C4 #8      H6    37   37    5    0     118.480     -2.091      0.025     -0.033      0.250
 H6   C4 #8      C5     5   37   37    0     118.480     -2.091      0.006     -0.009      0.279
 C4   C5 #9      N5    37   37    9    1     120.206     -0.797      0.025     -0.015      0.300
 N5   C5 #9      C4     9   37   37    1     120.206     -0.797      0.005     -0.003      0.300
 C4   C5 #9      C6    37   37   37    0     119.164     -0.813      0.025      0.021     -0.411
 C6   C5 #9      C4    37   37   37    0     119.164     -0.813      0.024      0.020     -0.411
 N5   C5 #9      C6     9   37   37    1     120.560     -0.443      0.005     -0.002      0.300
 C6   C5 #9      N5    37   37    9    1     120.560     -0.443      0.024     -0.008      0.300
 C5   N5 #10     N6    37    9   53    1     112.696      2.534      0.005      0.010      0.300
 N6   N5 #10     C5    53    9   37    1     112.696      2.534      0.006      0.012      0.300
 C5   C6 #13     C7    37   37   37    0     120.662      0.685      0.024     -0.017     -0.411
 C7   C6 #13     C5    37   37   37    0     120.662      0.685      0.024     -0.017     -0.411
 C5   C6 #13     H7    37   37    5    0     119.472     -1.099      0.024     -0.016      0.250
 H7   C6 #13     C5     5   37   37    0     119.472     -1.099      0.006     -0.005      0.279
 C7   C6 #13     H7    37   37    5    0     119.865     -0.706      0.024     -0.011      0.250
 H7   C6 #13     C7     5   37   37    0     119.865     -0.706      0.006     -0.003      0.279
 C6   C7 #14     C8    37   37   37    0     120.033      0.056      0.024     -0.001     -0.411
 C8   C7 #14     C6    37   37   37    0     120.033      0.056      0.027     -0.002     -0.411
 C6   C7 #14     H8    37   37    5    0     118.413     -2.158      0.024     -0.033      0.250
 H8   C7 #14     C6     5   37   37    0     118.413     -2.158      0.004     -0.006      0.279
 C8   C7 #14     H8    37   37    5    0     121.554      0.983      0.027      0.017      0.250
 H8   C7 #14     C8     5   37   37    0     121.554      0.983      0.004      0.003      0.279
 N1   C8 #15     C3    58   37   37    0     119.052     -1.000      0.013     -0.010      0.300
 C3   C8 #15     N1    37   37   58    0     119.052     -1.000      0.034     -0.026      0.300
 N1   C8 #15     C7    58   37   37    0     120.538      0.486      0.013      0.005      0.300
 C7   C8 #15     N1    37   37   58    0     120.538      0.486      0.027      0.010      0.300
 C3   C8 #15     C7    37   37   37    0     120.410      0.433      0.034     -0.015     -0.411
 C7   C8 #15     C3    37   37   37    0     120.410      0.433      0.027     -0.012     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2317


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C8   H1 #16        37 58 37 36         2.890       0.005      0.025
 C1   N1   H1   C8 #15        37 58 36 37        -2.784       0.004      0.025
 C8   N1   H1   C1 #2         37 58 36 37         2.907       0.005      0.025
 N1   C1   N2   N3 #4         58 37 40 38         1.203       0.001      0.035
 N1   C1   N3   N2 #3         58 37 38 40        -1.274       0.001      0.035
 N2   C1   N3   N1 #1         40 37 38 58         1.202       0.001      0.035
 C1   N2   H2   H3 #18        37 40 28 28       -49.830       0.218      0.004
 C1   N2   H3   H2 #17        37 40 28 28        46.160       0.187      0.004
 H2   N2   H3   C1 #2         28 40 28 37       -47.132       0.195      0.004
 N3   C2   N4   C3 #7         38 37 40 37         2.579       0.005      0.035
 N3   C2   C3   N4 #6         38 37 37 40        -2.773       0.006      0.035
 N4   C2   C3   N3 #4         40 37 37 38         2.741       0.006      0.035
 C2   N4   H4   H5 #20        37 40 28 28       -46.727       0.191      0.004
 C2   N4   H5   H4 #19        37 40 28 28        48.689       0.208      0.004
 H4   N4   H5   C2 #5         28 40 28 37       -46.940       0.193      0.004
 C2   C3   C4   C8 #15        37 37 37 37         0.664       0.000      0.035
 C2   C3   C8   C4 #8         37 37 37 37        -0.606       0.000      0.035
 C4   C3   C8   C2 #5         37 37 37 37         0.618       0.000      0.035
 C3   C4   C5   H6 #21        37 37 37  5        -0.322       0.000      0.015
 C3   C4   H6   C5 #9         37 37  5 37         0.319       0.000      0.015
 C5   C4   H6   C3 #7         37 37  5 37        -0.313       0.000      0.015
 C4   C5   N5   C6 #13        37 37  9 37        -2.639       0.005      0.035
 C4   C5   C6   N5 #10        37 37 37  9         2.611       0.005      0.035
 N5   C5   C6   C4 #8          9 37 37 37        -2.648       0.005      0.035
 C5   C6   C7   H7 #22        37 37 37  5         0.140       0.000      0.015
 C5   C6   H7   C7 #14        37 37  5 37        -0.138       0.000      0.015
 C7   C6   H7   C5 #9         37 37  5 37         0.139       0.000      0.015
 C6   C7   C8   H8 #23        37 37 37  5         0.268       0.000      0.015
 C6   C7   H8   C8 #15        37 37  5 37        -0.264       0.000      0.015
 C8   C7   H8   C6 #13        37 37  5 37         0.272       0.000      0.015
 N1   C8   C3   C7 #14        58 37 37 37         0.238       0.000      0.035
 N1   C8   C7   C3 #7         58 37 37 37        -0.241       0.000      0.035
 C3   C8   C7   N1 #1         37 37 37 58         0.241       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.2428


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      H2       58  37  40  28     0      52.551     2.521   0.000   4.000   0.000
 N1   C1 #2      N2 #3      H3       58  37  40  28     0     178.840     0.002   0.000   4.000   0.000
 N1   C1 #2      N3 #4      C2       58  37  38  37     0      -0.809     0.001   0.000   7.000   0.000
 N1   C8 #15     C3 #7      C2       58  37  37  37     0       0.231     0.000   0.000   7.000   0.000
 N1   C8 #15     C3 #7      C4       58  37  37  37     0    -179.080     0.002   0.000   7.000   0.000
 N1   C8 #15     C7 #14     C6       58  37  37  37     0     179.585     0.000   0.000   7.000   0.000
 N1   C8 #15     C7 #14     H8       58  37  37   5     0      -0.729     0.001   0.000   7.000   0.000
 C1   N1 #1      C8 #15     C3       37  58  37  37     0       0.164     0.000   0.000   6.000   0.000
 C1   N1 #1      C8 #15     C7       37  58  37  37     0    -179.560     0.000   0.000   6.000   0.000
 C1   N3 #4      C2 #5      N4       37  38  37  40     0     178.159     0.007   0.000   7.000   0.000
 C1   N3 #4      C2 #5      C3       37  38  37  37     0       1.229     0.003   0.000   7.000   0.000
 N2   C1 #2      N1 #1      C8       40  37  58  37     0     178.680     0.003   0.000   6.000   0.000
 N2   C1 #2      N1 #1      H1       40  37  58  36     0       1.930     0.007   0.000   6.000   0.000
 N2   C1 #2      N3 #4      C2       40  37  38  37     0    -179.364     0.001   0.000   7.000   0.000
 N3   C1 #2      N1 #1      C8       38  37  58  37     0       0.126     0.000   0.000   6.000   0.000
 N3   C1 #2      N1 #1      H1       38  37  58  36     0    -176.624     0.021   0.000   6.000   0.000
 N3   C1 #2      N2 #3      H2       38  37  40  28     0    -128.812     2.429   0.000   4.000   0.000
 N3   C1 #2      N2 #3      H3       38  37  40  28     0      -2.523     0.008   0.000   4.000   0.000
 N3   C2 #5      N4 #6      H4       38  37  40  28     0       3.465     0.015   0.000   4.000   0.000
 N3   C2 #5      N4 #6      H5       38  37  40  28     0     130.119     2.339   0.000   4.000   0.000
 N3   C2 #5      C3 #7      C4       38  37  37  37     0     178.302     0.006   0.000   7.000   0.000
 N3   C2 #5      C3 #7      C8       38  37  37  37     0      -0.957     0.002   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0    -179.384     0.001   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H6       37  37  37   5     0       0.243     0.000   0.000   7.000   0.000
 C2   C3 #7      C8 #15     C7       37  37  37  37     0     179.955     0.000   0.000   7.000   0.000
 N4   C2 #5      C3 #7      C4       40  37  37  37     0       1.563     0.005   0.000   7.000   0.000
 N4   C2 #5      C3 #7      C8       40  37  37  37     0    -177.696     0.011   0.000   7.000   0.000
 C3   C2 #5      N4 #6      H4       37  37  40  28     0    -179.569     0.001   0.715   2.628   3.355
 C3   C2 #5      N4 #6      H5       37  37  40  28     0     -52.914     2.360   0.715   2.628   3.355
 C3   C4 #8      C5 #9      N5       37  37  37   9     0    -177.849     0.010   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.871     0.002   0.000   7.000   0.000
 C3   C8 #15     N1 #1      H1       37  37  58  36     0     176.769     0.019   0.000   6.000   0.000
 C3   C8 #15     C7 #14     C6       37  37  37  37     0      -0.135     0.000   0.000   7.000   0.000
 C3   C8 #15     C7 #14     H8       37  37  37   5     0     179.551     0.000   0.000   7.000   0.000
 C4   C3 #7      C8 #15     C7       37  37  37  37     0       0.645     0.001   0.000   7.000   0.000
 C4   C5 #9      N5 #10     N6       37  37   9  53     1     -95.104     1.786   0.000   1.800   0.000
 C4   C5 #9      C6 #13     C7       37  37  37  37     0       1.394     0.004   0.000   7.000   0.000
 C4   C5 #9      C6 #13     H7       37  37  37   5     0    -178.445     0.005   0.000   7.000   0.000
 C5   C4 #8      C3 #7      C8       37  37  37  37     0      -0.140     0.000   0.000   7.000   0.000
 C5   C6 #13     C7 #14     C8       37  37  37  37     0      -0.903     0.002   0.000   7.000   0.000
 C5   C6 #13     C7 #14     H8       37  37  37   5     0     179.402     0.001   0.000   7.000   0.000
 N5   C5 #9      C4 #8      H6        9  37  37   5     0       2.517     0.014   0.000   7.000   0.000
 N5   C5 #9      C6 #13     C7        9  37  37  37     0     178.361     0.006   0.000   7.000   0.000
 N5   C5 #9      C6 #13     H7        9  37  37   5     0      -1.478     0.005   0.000   7.000   0.000
 N6   N5 #10     C5 #9      C6       53   9  37  37     1      87.960     1.798   0.000   1.800   0.000
 C6   C5 #9      C4 #8      H6       37  37  37   5     0     179.495     0.001   0.000   7.000   0.000
 C7   C8 #15     N1 #1      H1       37  37  58  36     0      -2.954     0.016   0.000   6.000   0.000
 C8   C3 #7      C4 #8      H6       37  37  37   5     0     179.488     0.001   0.000   7.000   0.000
 C8   C7 #14     C6 #13     H7       37  37  37   5     0     178.936     0.002   0.000   7.000   0.000
 H7   C6 #13     C7 #14     H8        5  37  37   5     0      -0.760     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    13.4177


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -91.086    27.200    51.718   -24.518  -131.543    13.257

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #1       2.684    3.298    4.912   -1.614   -6.684  3.975  0.064 
 C2 #5      N2 #3       3.545    0.032    0.358   -0.326  -25.566  4.055  0.068 
 N4 #6      N1 #1       4.071   -0.061    0.028   -0.089   12.983  3.791  0.071 
 N4 #6      C1 #2       3.528    0.042    0.378   -0.336  -48.294  4.055  0.068 
 C3 #7      C1 #2       2.710    5.290    7.540   -2.250    0.000  4.193  0.068 
 C3 #7      N2 #3       4.090   -0.068    0.061   -0.128    0.000  4.055  0.068 
 C4 #8      N1 #1       3.647   -0.036    0.189   -0.225    1.809  3.975  0.064 
 C4 #8      C1 #2       4.124   -0.067    0.084   -0.151   -9.201  4.193  0.068 
 C4 #8      N3 #4       3.728   -0.049    0.156   -0.205    6.130  3.995  0.065 
 C4 #8      N4 #6       2.949    1.554    2.619   -1.065   11.210  4.055  0.068 
 C5 #9      N1 #1       4.151   -0.060    0.037   -0.097   -2.533  3.975  0.064 
 C5 #9      C2 #5       3.767   -0.015    0.258   -0.273    4.788  4.193  0.068 
 C5 #9      N4 #6       4.346   -0.059    0.028   -0.086  -12.169  4.055  0.068 
 N5 #10     C3 #7       3.726   -0.046    0.170   -0.216    0.000  4.015  0.066 
 N6 #11     C3 #7       4.380   -0.057    0.025   -0.082    0.000  4.055  0.068 
 N6 #11     C4 #8       3.116    0.757    1.505   -0.748   -8.116  4.055  0.068 
 N7 #12     C4 #8       3.986   -0.067    0.085   -0.152    4.567  4.055  0.068 
 N7 #12     C5 #9       3.194    0.523    1.162   -0.639   -5.085  4.055  0.068 
 C6 #13     N1 #1       3.650   -0.037    0.188   -0.224    1.808  3.975  0.064 
 C6 #13     C1 #2       4.747   -0.047    0.013   -0.060   -8.006  4.193  0.068 
 C6 #13     C2 #5       4.216   -0.068    0.063   -0.131   -4.787  4.193  0.068 
 C6 #13     C3 #7       2.813    3.710    5.486   -1.775    0.000  4.193  0.068 
 C6 #13     N6 #11      3.064    0.959    1.793   -0.834   -8.253  4.055  0.068 
 C6 #13     N7 #12      3.904   -0.064    0.110   -0.174    4.662  4.055  0.068 
 C7 #14     C1 #2       3.604    0.073    0.436   -0.363   -7.883  4.193  0.068 
 C7 #14     N3 #4       4.162   -0.061    0.039   -0.100    7.332  3.995  0.065 
 C7 #14     C2 #5       3.688    0.019    0.332   -0.313   -4.097  4.193  0.068 
 C7 #14     C4 #8       2.793    3.988    5.849   -1.860    1.971  4.193  0.068 
 C7 #14     N5 #10      3.708   -0.043    0.180   -0.223    4.939  4.015  0.066 
 C7 #14     N6 #11      4.321   -0.060    0.030   -0.090   -7.840  4.055  0.068 
 C8 #15     N2 #3       3.567    0.019    0.333   -0.313  -22.373  4.055  0.068 
 C8 #15     N3 #4       2.761    2.646    4.064   -1.418  -19.827  3.995  0.065 
 C8 #15     N4 #6       3.686   -0.029    0.224   -0.253  -21.658  4.055  0.068 
 C8 #15     C5 #9       2.812    3.728    5.509   -1.781    5.623  4.193  0.068 
 C8 #15     N5 #10      4.210   -0.061    0.036   -0.097  -13.984  4.015  0.066 
 H1 #16     N2 #3       2.464   -0.015    0.034   -0.049  -40.739  2.602  0.017 
 H1 #16     C2 #5       3.694   -0.026    0.011   -0.037   16.620  3.403  0.031 
 H1 #16     C3 #7       3.301   -0.030    0.046   -0.076    0.000  3.403  0.031 
 H1 #16     C7 #14      2.605    0.370    0.724   -0.354   -6.431  3.403  0.031 
 H2 #17     N1 #1       2.637    0.083    0.309   -0.227   -6.636  3.146  0.036 
 H2 #17     H1 #16      2.496   -0.020    0.039   -0.058   23.841  2.614  0.022 
 H3 #18     N1 #1       3.166   -0.036    0.033   -0.069   -5.546  3.146  0.036 
 H3 #18     N3 #4       2.345   -0.011    0.048   -0.060  -25.789  2.540  0.018 
 H3 #18     C2 #5       3.682   -0.026    0.011   -0.037   14.592  3.403  0.031 
 H4 #19     C1 #2       3.670   -0.026    0.012   -0.038   27.527  3.403  0.031 
 H4 #19     N3 #4       2.337   -0.011    0.051   -0.061  -25.879  2.540  0.018 
 H4 #19     C3 #7       3.285   -0.030    0.049   -0.079    0.000  3.403  0.031 
 H5 #20     C3 #7       2.733    0.174    0.433   -0.260    0.000  3.403  0.031 
 H5 #20     C4 #8       2.872    0.060    0.249   -0.189   -6.818  3.403  0.031 
 H6 #21     C2 #5       2.780    0.512    0.878   -0.366    5.412  3.793  0.025 
 H6 #21     N4 #6       2.677    0.453    0.832   -0.379  -16.440  3.563  0.030 
 H6 #21     N5 #10      2.634    0.444    0.828   -0.385   -6.915  3.489  0.031 
 H6 #21     N6 #11      3.213   -0.009    0.108   -0.117   10.502  3.563  0.030 
 H6 #21     C6 #13      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H6 #21     C7 #14      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H6 #21     C8 #15      3.420   -0.007    0.089   -0.096    3.886  3.793  0.025 
 H6 #21     H5 #20      2.366    0.036    0.160   -0.124    8.246  2.792  0.021 
 H7 #22     C3 #7       3.903   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H7 #22     C4 #8       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H7 #22     N5 #10      2.657    0.394    0.758   -0.364   -6.857  3.489  0.031 
 H7 #22     N6 #11      3.146    0.005    0.139   -0.134   10.722  3.563  0.030 
 H7 #22     C8 #15      3.411   -0.006    0.092   -0.098    3.896  3.793  0.025 
 H8 #23     N1 #1       2.660    0.292    0.619   -0.327   -2.467  3.409  0.033 
 H8 #23     C1 #2       3.986   -0.023    0.013   -0.035    9.514  3.793  0.025 
 H8 #23     C3 #7       3.433   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H8 #23     C4 #8       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H8 #23     C5 #9       3.402   -0.005    0.095   -0.100    1.937  3.793  0.025 
 H8 #23     H1 #16      2.451    0.007    0.106   -0.099    9.103  2.792  0.021 
 H8 #23     H7 #22      2.459    0.066    0.213   -0.147    2.234  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIDTIW

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           7
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           5
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    O3 #3         7    O4 #4         6
 O5 #5         6    O6 #6         6    N1 #7        10    N2 #8         9
 N3 #9        10    N4 #10       10    N5 #11       10    C1 #12        3
 C2 #13        3    C3 #14        2    C4 #15        2    C5 #16        3
 C6 #17        3    C7 #18        1    C8 #19        1    C9 #20        1
 C10 #21       1    C11 #22       1    H1 #23       21    H2 #24       21
 H3 #25       28    H4 #26       28    H5 #27       28    H6 #28       28
 H7 #29        5    H8 #30        5    H9 #31        5    H10 #32       5
 H11 #33       5    H12 #34       5    H13 #35       5    H14 #36       5
 H15 #37       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CN   O3 #3       O=CN   O4 #4       OR  
 O5 #5       OR     O6 #6       OR     N1 #7       NC=O   N2 #8       N=C 
 N3 #9       NC=O   N4 #10      NC=O   N5 #11      NC=O   C1 #12      CONN
 C2 #13      C=N    C3 #14      C=C    C4 #15      C=C    C5 #16      CONN
 C6 #17      CONN   C7 #18      CR     C8 #19      CR     C9 #20      CR  
 C10 #21     CR     C11 #22     CR     H1 #23      HOR    H2 #24      HOR 
 H3 #25      HNCO   H4 #26      HNCO   H5 #27      HNCO   H6 #28      HNCO
 H7 #29      HC     H8 #30      HC     H9 #31      HC     H10 #32     HC  
 H11 #33     HC     H12 #34     HC     H13 #35     HC     H14 #36     HC  
 H15 #37     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    O3 #3     -0.570    O4 #4     -0.680
 O5 #5     -0.560    O6 #6     -0.680    N1 #7     -0.469    N2 #8     -0.661
 N3 #9     -0.490    N4 #10    -0.490    N5 #11    -0.800    C1 #12     0.841
 C2 #13     0.496    C3 #14    -0.136    C4 #15    -0.041    C5 #16     0.690
 C6 #17     0.690    C7 #18     0.580    C8 #19     0.000    C9 #20     0.280
 C10 #21    0.280    C11 #22    0.280    H1 #23     0.400    H2 #24     0.400
 H3 #25     0.370    H4 #26     0.370    H5 #27     0.370    H6 #28     0.370
 H7 #29     0.150    H8 #30     0.150    H9 #31     0.000    H10 #32    0.000
 H11 #33    0.000    H12 #34    0.000    H13 #35    0.000    H14 #36    0.000
 H15 #37    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    O6 #6      0.000    N1 #7      0.000    N2 #8      0.000
 N3 #9      0.000    N4 #10     0.000    N5 #11     0.000    C1 #12     0.000
 C2 #13     0.000    C3 #14     0.000    C4 #15     0.000    C5 #16     0.000
 C6 #17     0.000    C7 #18     0.000    C8 #19     0.000    C9 #20     0.000
 C10 #21    0.000    C11 #22    0.000    H1 #23     0.000    H2 #24     0.000
 H3 #25     0.000    H4 #26     0.000    H5 #27     0.000    H6 #28     0.000
 H7 #29     0.000    H8 #30     0.000    H9 #31     0.000    H10 #32    0.000
 H11 #33    0.000    H12 #34    0.000    H13 #35    0.000    H14 #36    0.000
 H15 #37    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -196.65519
 
 Bond Stretching          1.99787
 Angle Bending           17.60352
 Out-of-Plane Bending    -2.34924
 Stretch-Bend            -0.41050
 Bond Torsion
     Rotatable Bonds     11.22600
     Ring Bonds           7.09380
     Total Torsion       18.31980
 Nonbonded
     vdW Repulsion       69.64430
     vdW Attraction     -39.39126
     Net vdW             30.25304
 Electrostatic         -262.06969
 
     RMS gradient =  1.05E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #12         7    3     0      1.228    1.222    0.006     0.032    12.950
 O2 #2      C5 #16         7    3     0      1.232    1.222    0.010     0.086    12.950
 O3 #3      C6 #17         7    3     0      1.226    1.222    0.004     0.013    12.950
 O4 #4      C9 #20         6    1     0      1.417    1.418   -0.001     0.000     5.047
 O4 #4      H1 #23         6   21     0      0.974    0.972    0.002     0.001     7.794
 O5 #5      C7 #18         6    1     0      1.445    1.418    0.027     0.244     5.047
 O5 #5      C10 #21        6    1     0      1.442    1.418    0.024     0.194     5.047
 O6 #6      C11 #22        6    1     0      1.428    1.418    0.010     0.034     5.047
 O6 #6      H2 #24         6   21     0      0.974    0.972    0.002     0.002     7.794
 N1 #7      C1 #12        10    3     0      1.400    1.369    0.031     0.378     5.829
 N1 #7      C4 #15        10    2     0      1.379    1.362    0.017     0.125     6.329
 N1 #7      C7 #18        10    1     0      1.461    1.436    0.025     0.202     4.664
 N2 #8      C1 #12         9    3     1      1.378    1.364    0.014     0.081     6.273
 N2 #8      C2 #13         9    3     0      1.286    1.290   -0.004     0.014    10.077
 N3 #9      C2 #13        10    3     0      1.382    1.369    0.013     0.071     5.829
 N3 #9      C5 #16        10    3     0      1.382    1.369    0.013     0.065     5.829
 N3 #9      H3 #25        10   28     0      1.010    1.015   -0.005     0.010     6.663
 N4 #10     C5 #16        10    3     0      1.369    1.369    0.000     0.000     5.829
 N4 #10     C6 #17        10    3     0      1.364    1.369   -0.005     0.011     5.829
 N4 #10     H4 #26        10   28     0      1.016    1.015    0.001     0.001     6.663
 N5 #11     C6 #17        10    3     0      1.354    1.369   -0.015     0.103     5.829
 N5 #11     H5 #27        10   28     0      1.010    1.015   -0.005     0.010     6.663
 N5 #11     H6 #28        10   28     0      1.016    1.015    0.001     0.001     6.663
 C2 #13     C3 #14         3    2     1      1.469    1.468    0.001     0.000     4.565
 C3 #14     C4 #15         2    2     0      1.333    1.333    0.000     0.000     9.505
 C3 #14     H7 #29         2    5     0      1.080    1.083   -0.003     0.004     5.170
 C4 #15     H8 #30         2    5     0      1.086    1.083    0.003     0.003     5.170
 C7 #18     C8 #19         1    1     0      1.526    1.508    0.018     0.100     4.258
 C7 #18     H9 #31         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #19     C9 #20         1    1     0      1.510    1.508    0.002     0.001     4.258
 C8 #19     H10 #32        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #19     H11 #33        1    5     0      1.098    1.093    0.005     0.008     4.766
 C9 #20     C10 #21        1    1     0      1.523    1.508    0.015     0.064     4.258
 C9 #20     H12 #34        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #21    C11 #22        1    1     0      1.528    1.508    0.020     0.121     4.258
 C10 #21    H13 #35        1    5     0      1.098    1.093    0.005     0.008     4.766
 C11 #22    H14 #36        1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #22    H15 #37        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.9979


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C9   O4 #4      H1     1    6   21    0     107.276    106.503      0.773      0.010      0.793
 C7   O5 #5      C10    1    6    1    0     107.676    106.926      0.750      0.015      1.197
 C11  O6 #6      H2     1    6   21    0     106.558    106.503      0.055      0.000      0.793
 C1   N1 #7      C4     3   10    2    0     121.449    120.703      0.746      0.012      1.000
 C1   N1 #7      C7     3   10    1    0     116.509    119.600     -3.091      0.176      0.821
 C4   N1 #7      C7     2   10    1    0     121.986    118.916      3.070      0.203      1.004
 C1   N2 #8      C2     3    9    3    1     118.584    111.488      7.096      1.263      1.204
 C2   N3 #9      C5     3   10    3    0     130.362    120.274     10.088      1.470      0.709
 C2   N3 #9      H3     3   10   28    0     118.717    120.277     -1.560      0.031      0.575
 C5   N3 #9      H3     3   10   28    0     110.886    120.277     -9.391      1.184      0.575
 C5   N4 #10     C6     3   10    3    0     126.107    120.274      5.833      0.507      0.709
 C5   N4 #10     H4     3   10   28    0     115.105    120.277     -5.172      0.349      0.575
 C6   N4 #10     H4     3   10   28    0     113.001    120.277     -7.276      0.701      0.575
 C6   N5 #11     H5     3   10   28    0     115.523    120.277     -4.754      0.294      0.575
 C6   N5 #11     H6     3   10   28    0     117.353    120.277     -2.924      0.110      0.575
 H5   N5 #11     H6    28   10   28    0     116.837    115.630      1.207      0.014      0.435
 O1   C1 #12     N1     7    3   10    0     121.326    127.152     -5.826      0.702      0.907
 O1   C1 #12     N2     7    3    9    1     120.262    127.084     -6.822      1.226      1.147
 N1   C1 #12     N2    10    3    9    1     118.411    116.608      1.803      0.081      1.154
 N2   C2 #13     N3     9    3   10    0     120.742    120.697      0.045      0.000      1.105
 N2   C2 #13     C3     9    3    2    1     125.810    122.253      3.557      0.225      0.831
 N3   C2 #13     C3    10    3    2    1     113.447    111.721      1.726      0.067      1.042
 C2   C3 #14     C4     3    2    2    1     114.327    111.297      3.030      0.107      0.545
 C2   C3 #14     H7     3    2    5    1     122.689    117.291      5.398      0.299      0.487
 C4   C3 #14     H7     2    2    5    0     122.984    121.004      1.980      0.045      0.535
 N1   C4 #15     C3    10    2    2    0     121.392    120.828      0.564      0.007      1.003
 N1   C4 #15     H8    10    2    5    0     117.921    114.859      3.062      0.134      0.667
 C3   C4 #15     H8     2    2    5    0     120.686    121.004     -0.318      0.001      0.535
 O2   C5 #16     N3     7    3   10    0     118.651    127.152     -8.501      1.522      0.907
 O2   C5 #16     N4     7    3   10    0     124.855    127.152     -2.297      0.107      0.907
 N3   C5 #16     N4    10    3   10    0     116.440    114.923      1.517      0.080      1.612
 O3   C6 #17     N4     7    3   10    0     122.298    127.152     -4.854      0.484      0.907
 O3   C6 #17     N5     7    3   10    0     120.922    127.152     -6.230      0.805      0.907
 N4   C6 #17     N5    10    3   10    0     116.780    114.923      1.857      0.120      1.612
 O5   C7 #18     N1     6    1   10    0     110.673    108.568      2.105      0.137      1.432
 O5   C7 #18     C8     6    1    1    0     107.273    108.133     -0.860      0.016      0.992
 O5   C7 #18     H9     6    1    5    0     107.291    108.577     -1.286      0.029      0.781
 N1   C7 #18     C8    10    1    1    0     113.055    109.960      3.095      0.216      1.050
 N1   C7 #18     H9    10    1    5    0     108.317    107.646      0.671      0.007      0.740
 C8   C7 #18     H9     1    1    5    0     110.083    110.549     -0.466      0.003      0.636
 C7   C8 #19     C9     1    1    1    0     102.514    109.608     -7.094      0.985      0.851
 C7   C8 #19     H10    1    1    5    0     114.614    110.549      4.065      0.224      0.636
 C7   C8 #19     H11    1    1    5    0     110.171    110.549     -0.378      0.002      0.636
 C9   C8 #19     H10    1    1    5    0     112.866    110.549      2.317      0.074      0.636
 C9   C8 #19     H11    1    1    5    0     109.839    110.549     -0.710      0.007      0.636
 H10  C8 #19     H11    5    1    5    0     106.818    108.836     -2.018      0.047      0.516
 O4   C9 #20     C8     6    1    1    0     111.313    108.133      3.180      0.215      0.992
 O4   C9 #20     C10    6    1    1    0     113.021    108.133      4.888      0.502      0.992
 O4   C9 #20     H12    6    1    5    0     109.305    108.577      0.728      0.009      0.781
 C8   C9 #20     C10    1    1    1    0     100.822    109.608     -8.786      1.528      0.851
 C8   C9 #20     H12    1    1    5    0     109.326    110.549     -1.223      0.021      0.636
 C10  C9 #20     H12    1    1    5    0     112.793    110.549      2.244      0.069      0.636
 O5   C10 #21    C9     6    1    1    0     105.551    108.133     -2.582      0.148      0.992
 O5   C10 #21    C11    6    1    1    0     110.790    108.133      2.657      0.151      0.992
 O5   C10 #21    H13    6    1    5    0     107.144    108.577     -1.433      0.035      0.781
 C9   C10 #21    C11    1    1    1    0     114.544    109.608      4.936      0.439      0.851
 C9   C10 #21    H13    1    1    5    0     110.619    110.549      0.070      0.000      0.636
 C11  C10 #21    H13    1    1    5    0     107.965    110.549     -2.584      0.095      0.636
 O6   C11 #22    C10    6    1    1    0     111.624    108.133      3.491      0.259      0.992
 O6   C11 #22    H14    6    1    5    0     107.758    108.577     -0.819      0.012      0.781
 O6   C11 #22    H15    6    1    5    0     107.680    108.577     -0.897      0.014      0.781
 C10  C11 #22    H14    1    1    5    0     110.396    110.549     -0.153      0.000      0.636
 C10  C11 #22    H15    1    1    5    0     110.059    110.549     -0.490      0.003      0.636
 H14  C11 #22    H15    5    1    5    0     109.238    108.836      0.402      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =    17.6035


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C9   O4 #4      H1     1    6   21    0     107.276      0.773     -0.001      0.000      0.256
 H1   O4 #4      C9    21    6    1    0     107.276      0.773      0.002      0.000      0.143
 C7   O5 #5      C10    1    6    1    0     107.676      0.750      0.027      0.015      0.309
 C10  O5 #5      C7     1    6    1    0     107.676      0.750      0.024      0.014      0.309
 C11  O6 #6      H2     1    6   21    0     106.558      0.055      0.010      0.000      0.256
 H2   O6 #6      C11   21    6    1    0     106.558      0.055      0.002      0.000      0.143
 C1   N1 #7      C4     3   10    2    0     121.449      0.746      0.031      0.017      0.300
 C4   N1 #7      C1     2   10    3    0     121.449      0.746      0.017      0.009      0.300
 C1   N1 #7      C7     3   10    1    0     116.509     -3.091      0.031     -0.082      0.340
 C7   N1 #7      C1     1   10    3    0     116.509     -3.091      0.025      0.004     -0.021
 C4   N1 #7      C7     2   10    1    0     121.986      3.070      0.017      0.039      0.300
 C7   N1 #7      C4     1   10    2    0     121.986      3.070      0.025      0.058      0.300
 C1   N2 #8      C2     3    9    3    1     118.584      7.096      0.014      0.073      0.300
 C2   N2 #8      C1     3    9    3    1     118.584      7.096     -0.004     -0.024      0.300
 C2   N3 #9      C5     3   10    3    0     130.362     10.088      0.013     -0.073     -0.219
 C5   N3 #9      C2     3   10    3    0     130.362     10.088      0.013     -0.070     -0.219
 C2   N3 #9      H3     3   10   28    0     118.717     -1.560      0.013     -0.007      0.137
 H3   N3 #9      C2    28   10    3    0     118.717     -1.560     -0.005      0.001      0.066
 C5   N3 #9      H3     3   10   28    0     110.886     -9.391      0.013     -0.041      0.137
 H3   N3 #9      C5    28   10    3    0     110.886     -9.391     -0.005      0.007      0.066
 C5   N4 #10     C6     3   10    3    0     126.107      5.833      0.000     -0.001     -0.219
 C6   N4 #10     C5     3   10    3    0     126.107      5.833     -0.005      0.016     -0.219
 C5   N4 #10     H4     3   10   28    0     115.105     -5.172      0.000     -0.001      0.137
 H4   N4 #10     C5    28   10    3    0     115.105     -5.172      0.001     -0.001      0.066
 C6   N4 #10     H4     3   10   28    0     113.001     -7.276     -0.005      0.012      0.137
 H4   N4 #10     C6    28   10    3    0     113.001     -7.276      0.001     -0.001      0.066
 C6   N5 #11     H5     3   10   28    0     115.523     -4.754     -0.015      0.025      0.137
 H5   N5 #11     C6    28   10    3    0     115.523     -4.754     -0.005      0.004      0.066
 C6   N5 #11     H6     3   10   28    0     117.353     -2.924     -0.015      0.016      0.137
 H6   N5 #11     C6    28   10    3    0     117.353     -2.924      0.001     -0.001      0.066
 H5   N5 #11     H6    28   10   28    0     116.837      1.207     -0.005     -0.001      0.081
 H6   N5 #11     H5    28   10   28    0     116.837      1.207      0.001      0.000      0.081
 O1   C1 #12     N1     7    3   10    0     121.326     -5.826      0.006     -0.067      0.771
 N1   C1 #12     O1    10    3    7    0     121.326     -5.826      0.031     -0.160      0.353
 O1   C1 #12     N2     7    3    9    2     120.262     -6.822      0.006     -0.030      0.300
 N2   C1 #12     O1     9    3    7    2     120.262     -6.822      0.014     -0.070      0.300
 N1   C1 #12     N2    10    3    9    1     118.411      1.803      0.031      0.042      0.300
 N2   C1 #12     N1     9    3   10    1     118.411      1.803      0.014      0.018      0.300
 N2   C2 #13     N3     9    3   10    0     120.742      0.045     -0.004      0.000      0.300
 N3   C2 #13     N2    10    3    9    0     120.742      0.045      0.013      0.000      0.300
 N2   C2 #13     C3     9    3    2    1     125.810      3.557     -0.004     -0.024      0.610
 C3   C2 #13     N2     2    3    9    1     125.810      3.557      0.001      0.002      0.227
 N3   C2 #13     C3    10    3    2    1     113.447      1.726      0.013      0.034      0.600
 C3   C2 #13     N3     2    3   10    1     113.447      1.726      0.001      0.001      0.298
 C2   C3 #14     C4     3    2    2    2     114.327      3.030      0.001      0.001      0.112
 C4   C3 #14     C2     2    2    3    2     114.327      3.030      0.000     -0.001      0.155
 C2   C3 #14     H7     3    2    5    1     122.689      5.398      0.001      0.003      0.264
 H7   C3 #14     C2     5    2    3    1     122.689      5.398     -0.003     -0.007      0.156
 C4   C3 #14     H7     2    2    5    0     122.984      1.980      0.000      0.000      0.207
 H7   C3 #14     C4     5    2    2    0     122.984      1.980     -0.003     -0.002      0.157
 N1   C4 #15     C3    10    2    2    0     121.392      0.564      0.017      0.007      0.300
 C3   C4 #15     N1     2    2   10    0     121.392      0.564      0.000      0.000      0.300
 N1   C4 #15     H8    10    2    5    0     117.921      3.062      0.017      0.039      0.300
 H8   C4 #15     N1     5    2   10    0     117.921      3.062      0.003      0.002      0.100
 C3   C4 #15     H8     2    2    5    0     120.686     -0.318      0.000      0.000      0.207
 H8   C4 #15     C3     5    2    2    0     120.686     -0.318      0.003      0.000      0.157
 O2   C5 #16     N3     7    3   10    0     118.651     -8.501      0.010     -0.160      0.771
 N3   C5 #16     O2    10    3    7    0     118.651     -8.501      0.013     -0.095      0.353
 O2   C5 #16     N4     7    3   10    0     124.855     -2.297      0.010     -0.043      0.771
 N4   C5 #16     O2    10    3    7    0     124.855     -2.297      0.000     -0.001      0.353
 N3   C5 #16     N4    10    3   10    0     116.440      1.517      0.013      0.051      1.050
 N4   C5 #16     N3    10    3   10    0     116.440      1.517      0.000      0.001      1.050
 O3   C6 #17     N4     7    3   10    0     122.298     -4.854      0.004     -0.036      0.771
 N4   C6 #17     O3    10    3    7    0     122.298     -4.854     -0.005      0.021      0.353
 O3   C6 #17     N5     7    3   10    0     120.922     -6.230      0.004     -0.046      0.771
 N5   C6 #17     O3    10    3    7    0     120.922     -6.230     -0.015      0.085      0.353
 N4   C6 #17     N5    10    3   10    0     116.780      1.857     -0.005     -0.024      1.050
 N5   C6 #17     N4    10    3   10    0     116.780      1.857     -0.015     -0.076      1.050
 O5   C7 #18     N1     6    1   10    0     110.673      2.105      0.027      0.042      0.300
 N1   C7 #18     O5    10    1    6    0     110.673      2.105      0.025      0.040      0.300
 O5   C7 #18     C8     6    1    1    0     107.273     -0.860      0.027     -0.024      0.417
 C8   C7 #18     O5     1    1    6    0     107.273     -0.860      0.018     -0.007      0.173
 O5   C7 #18     H9     6    1    5    0     107.291     -1.286      0.027     -0.037      0.436
 H9   C7 #18     O5     5    1    6    0     107.291     -1.286      0.003      0.000      0.013
 N1   C7 #18     C8    10    1    1    0     113.055      3.095      0.025      0.066      0.338
 C8   C7 #18     N1     1    1   10    0     113.055      3.095      0.018      0.027      0.187
 N1   C7 #18     H9    10    1    5    0     108.317      0.671      0.025      0.011      0.261
 H9   C7 #18     N1     5    1   10    0     108.317      0.671      0.003      0.000      0.043
 C8   C7 #18     H9     1    1    5    0     110.083     -0.466      0.018     -0.005      0.227
 H9   C7 #18     C8     5    1    1    0     110.083     -0.466      0.003      0.000      0.070
 C7   C8 #19     C9     1    1    1    0     102.514     -7.094      0.018     -0.068      0.206
 C9   C8 #19     C7     1    1    1    0     102.514     -7.094      0.002     -0.007      0.206
 C7   C8 #19     H10    1    1    5    0     114.614      4.065      0.018      0.043      0.227
 H10  C8 #19     C7     5    1    1    0     114.614      4.065      0.001      0.001      0.070
 C7   C8 #19     H11    1    1    5    0     110.171     -0.378      0.018     -0.004      0.227
 H11  C8 #19     C7     5    1    1    0     110.171     -0.378      0.005      0.000      0.070
 C9   C8 #19     H10    1    1    5    0     112.866      2.317      0.002      0.003      0.227
 H10  C8 #19     C9     5    1    1    0     112.866      2.317      0.001      0.001      0.070
 C9   C8 #19     H11    1    1    5    0     109.839     -0.710      0.002     -0.001      0.227
 H11  C8 #19     C9     5    1    1    0     109.839     -0.710      0.005     -0.001      0.070
 H10  C8 #19     H11    5    1    5    0     106.818     -2.018      0.001     -0.001      0.115
 H11  C8 #19     H10    5    1    5    0     106.818     -2.018      0.005     -0.003      0.115
 O4   C9 #20     C8     6    1    1    0     111.313      3.180     -0.001     -0.003      0.417
 C8   C9 #20     O4     1    1    6    0     111.313      3.180      0.002      0.003      0.173
 O4   C9 #20     C10    6    1    1    0     113.021      4.888     -0.001     -0.004      0.417
 C10  C9 #20     O4     1    1    6    0     113.021      4.888      0.015      0.031      0.173
 O4   C9 #20     H12    6    1    5    0     109.305      0.728     -0.001     -0.001      0.436
 H12  C9 #20     O4     5    1    6    0     109.305      0.728      0.003      0.000      0.013
 C8   C9 #20     C10    1    1    1    0     100.822     -8.786      0.002     -0.009      0.206
 C10  C9 #20     C8     1    1    1    0     100.822     -8.786      0.015     -0.067      0.206
 C8   C9 #20     H12    1    1    5    0     109.326     -1.223      0.002     -0.001      0.227
 H12  C9 #20     C8     5    1    1    0     109.326     -1.223      0.003     -0.001      0.070
 C10  C9 #20     H12    1    1    5    0     112.793      2.244      0.015      0.019      0.227
 H12  C9 #20     C10    5    1    1    0     112.793      2.244      0.003      0.001      0.070
 O5   C10 #21    C9     6    1    1    0     105.551     -2.582      0.024     -0.064      0.417
 C9   C10 #21    O5     1    1    6    0     105.551     -2.582      0.015     -0.016      0.173
 O5   C10 #21    C11    6    1    1    0     110.790      2.657      0.024      0.066      0.417
 C11  C10 #21    O5     1    1    6    0     110.790      2.657      0.020      0.023      0.173
 O5   C10 #21    H13    6    1    5    0     107.144     -1.433      0.024     -0.037      0.436
 H13  C10 #21    O5     5    1    6    0     107.144     -1.433      0.005      0.000      0.013
 C9   C10 #21    C11    1    1    1    0     114.544      4.936      0.015      0.037      0.206
 C11  C10 #21    C9     1    1    1    0     114.544      4.936      0.020      0.052      0.206
 C9   C10 #21    H13    1    1    5    0     110.619      0.070      0.015      0.001      0.227
 H13  C10 #21    C9     5    1    1    0     110.619      0.070      0.005      0.000      0.070
 C11  C10 #21    H13    1    1    5    0     107.965     -2.584      0.020     -0.030      0.227
 H13  C10 #21    C11    5    1    1    0     107.965     -2.584      0.005     -0.002      0.070
 O6   C11 #22    C10    6    1    1    0     111.624      3.491      0.010      0.036      0.417
 C10  C11 #22    O6     1    1    6    0     111.624      3.491      0.020      0.031      0.173
 O6   C11 #22    H14    6    1    5    0     107.758     -0.819      0.010     -0.009      0.436
 H14  C11 #22    O6     5    1    6    0     107.758     -0.819      0.001      0.000      0.013
 O6   C11 #22    H15    6    1    5    0     107.680     -0.897      0.010     -0.010      0.436
 H15  C11 #22    O6     5    1    6    0     107.680     -0.897      0.002      0.000      0.013
 C10  C11 #22    H14    1    1    5    0     110.396     -0.153      0.020     -0.002      0.227
 H14  C11 #22    C10    5    1    1    0     110.396     -0.153      0.001      0.000      0.070
 C10  C11 #22    H15    1    1    5    0     110.059     -0.490      0.020     -0.006      0.227
 H15  C11 #22    C10    5    1    1    0     110.059     -0.490      0.002      0.000      0.070
 H14  C11 #22    H15    5    1    5    0     109.238      0.402      0.001      0.000      0.115
 H15  C11 #22    H14    5    1    5    0     109.238      0.402      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4105


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C7 #18         3 10  2  1         2.402      -0.003     -0.020
 C1   N1   C7   C4 #15         3 10  1  2        -2.290      -0.002     -0.020
 C4   N1   C7   C1 #12         2 10  1  3         2.416      -0.003     -0.020
 C2   N3   C5   H3 #25         3 10  3 28         2.076      -0.003     -0.030
 C2   N3   H3   C5 #16         3 10 28  3        -1.804      -0.002     -0.030
 C5   N3   H3   C2 #13         3 10 28  3         1.693      -0.002     -0.030
 C5   N4   C6   H4 #26         3 10  3 28       -25.910      -0.442     -0.030
 C5   N4   H4   C6 #17         3 10 28  3        22.946      -0.346     -0.030
 C6   N4   H4   C5 #16         3 10 28  3       -22.552      -0.334     -0.030
 C6   N5   H5   H6 #28         3 10 28 28        31.370      -0.410     -0.019
 C6   N5   H6   H5 #27         3 10 28 28       -31.931      -0.425     -0.019
 H5   N5   H6   C6 #17        28 10 28  3        31.767      -0.420     -0.019
 O1   C1   N1   N2 #8          7  3 10  9        -0.363       0.000      0.130
 O1   C1   N2   N1 #7          7  3  9 10         0.359       0.000      0.130
 N1   C1   N2   O1 #1         10  3  9  7        -0.352       0.000      0.130
 N2   C2   N3   C3 #14         9  3 10  2         0.379       0.000      0.130
 N2   C2   C3   N3 #9          9  3  2 10        -0.402       0.000      0.130
 N3   C2   C3   N2 #8         10  3  2  9         0.355       0.000      0.130
 C2   C3   C4   H7 #29         3  2  2  5         0.171       0.000      0.012
 C2   C3   H7   C4 #15         3  2  5  2        -0.185       0.000      0.012
 C4   C3   H7   C2 #13         2  2  5  3         0.186       0.000      0.012
 N1   C4   C3   H8 #30        10  2  2  5        -0.304       0.000      0.020
 N1   C4   H8   C3 #14        10  2  5  2         0.293       0.000      0.020
 C3   C4   H8   N1 #7          2  2  5 10        -0.301       0.000      0.020
 O2   C5   N3   N4 #10         7  3 10 10        -2.271       0.013      0.113
 O2   C5   N4   N3 #9          7  3 10 10         2.428       0.015      0.113
 N3   C5   N4   O2 #2         10  3 10  7        -2.225       0.012      0.113
 O3   C6   N4   N5 #11         7  3 10 10        -0.090       0.000      0.113
 O3   C6   N5   N4 #10         7  3 10 10         0.088       0.000      0.113
 N4   C6   N5   O3 #3         10  3 10  7        -0.085       0.000      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.3492


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #12     N1 #7      C4        7   3  10   2     0     177.667     0.010   0.000   6.000   0.000
 O1   C1 #12     N1 #7      C7        7   3  10   1     0       0.352    -0.466  -0.319   6.294  -0.147
 O1   C1 #12     N2 #8      C2        7   3   9   3     1    -178.638     0.001   0.000   1.800   0.000
 O2   C5 #16     N3 #9      C2        7   3  10   3     0    -176.746    -0.002   0.776  -0.585  -0.145
 O2   C5 #16     N3 #9      H3        7   3  10  28     0       1.032     0.983   1.435   4.975  -0.454
 O2   C5 #16     N4 #10     C6        7   3  10   3     0      16.869     0.592   0.776  -0.585  -0.145
 O2   C5 #16     N4 #10     H4        7   3  10  28     0     168.017     0.187   1.435   4.975  -0.454
 O3   C6 #17     N4 #10     C5        7   3  10   3     0     150.375    -0.163   0.776  -0.585  -0.145
 O3   C6 #17     N4 #10     H4        7   3  10  28     0      -1.285     0.984   1.435   4.975  -0.454
 O3   C6 #17     N5 #11     H5        7   3  10  28     0     -10.207     1.158   1.435   4.975  -0.454
 O3   C6 #17     N5 #11     H6        7   3  10  28     0    -154.327     0.829   1.435   4.975  -0.454
 O4   C9 #20     C8 #19     C7        6   1   1   1     0     157.340     0.383  -0.688   1.757   0.477
 O4   C9 #20     C8 #19     H10       6   1   1   5     0     -78.838     0.704  -0.654   1.072   0.279
 O4   C9 #20     C8 #19     H11       6   1   1   5     0      40.238    -0.061  -0.654   1.072   0.279
 O4   C9 #20     C10 #21    O5        6   1   1   6     0    -157.714     0.508   0.408   1.397   0.961
 O4   C9 #20     C10 #21    C11       6   1   1   1     0      80.139     1.423  -0.688   1.757   0.477
 O4   C9 #20     C10 #21    H13       6   1   1   5     0     -42.144    -0.030  -0.654   1.072   0.279
 O5   C7 #18     N1 #7      C1        6   1  10   3     0    -160.615     0.236   0.000   0.000   1.000
 O5   C7 #18     N1 #7      C4        6   1  10   2     0      22.085     0.210   0.000   0.000   0.300
 O5   C7 #18     C8 #19     C9        6   1   1   1     5     -24.115     0.035   0.000   0.000   0.054
 O5   C7 #18     C8 #19     H10       6   1   1   5     0    -146.764     0.432  -0.654   1.072   0.279
 O5   C7 #18     C8 #19     H11       6   1   1   5     0      92.749     0.918  -0.654   1.072   0.279
 O5   C10 #21    C9 #20     C8        6   1   1   1     5     -38.813     0.015   0.000   0.000   0.054
 O5   C10 #21    C9 #20     H12       6   1   1   5     0      77.662     0.682  -0.654   1.072   0.279
 O5   C10 #21    C11 #22    O6        6   1   1   6     0     -69.619     1.562   0.408   1.397   0.961
 O5   C10 #21    C11 #22    H14       6   1   1   5     0     170.551     0.041  -0.654   1.072   0.279
 O5   C10 #21    C11 #22    H15       6   1   1   5     0      49.888     0.108  -0.654   1.072   0.279
 O6   C11 #22    C10 #21    C9        6   1   1   1     0      49.630     0.487  -0.688   1.757   0.477
 O6   C11 #22    C10 #21    H13       6   1   1   5     0     173.343     0.021  -0.654   1.072   0.279
 N1   C1 #12     N2 #8      C2       10   3   9   3     1       0.954     0.000   0.000   1.800   0.000
 N1   C4 #15     C3 #14     C2       10   2   2   3     0      -0.095     0.000   0.000  12.000   0.000
 N1   C4 #15     C3 #14     H7       10   2   2   5     0     179.701     0.000   0.000  12.000   0.000
 N1   C7 #18     O5 #5      C10      10   1   6   1     0    -123.914     0.198   0.000   0.000   0.200
 N1   C7 #18     C8 #19     C9       10   1   1   1     0      98.171     0.212   0.000   0.000   0.300
 N1   C7 #18     C8 #19     H10      10   1   1   5     0     -24.478     0.274   0.000   0.000   0.427
 N1   C7 #18     C8 #19     H11      10   1   1   5     0    -144.965     0.269   0.000   0.000   0.427
 N2   C1 #12     N1 #7      C4        9   3  10   2     2      -1.921     0.007   0.000   6.000   0.000
 N2   C1 #12     N1 #7      C7        9   3  10   1     2    -179.236     0.001   0.000   6.000   0.000
 N2   C2 #13     N3 #9      C5        9   3  10   3     0       0.309     0.000   0.000   6.000   0.000
 N2   C2 #13     N3 #9      H3        9   3  10  28     0    -177.323     0.013   0.000   6.000   0.000
 N2   C2 #13     C3 #14     C4        9   3   2   2     1      -0.900     0.777   0.296   1.514   0.481
 N2   C2 #13     C3 #14     H7        9   3   2   5     1     179.303     0.000  -0.290   1.519  -0.470
 N3   C2 #13     N2 #8      C1       10   3   9   3     0     179.976     0.000   0.000  16.000   0.000
 N3   C2 #13     C3 #14     C4       10   3   2   2     1     179.537     0.000   0.095   1.583   0.380
 N3   C2 #13     C3 #14     H7       10   3   2   5     1      -0.259     0.227   0.000   1.395   0.227
 N3   C5 #16     N4 #10     C6       10   3  10   3     0    -165.844     0.359   0.000   6.000   0.000
 N3   C5 #16     N4 #10     H4       10   3  10  28     0     -14.696     1.334   0.000   3.495   1.291
 N4   C5 #16     N3 #9      C2       10   3  10   3     0       5.790     0.061   0.000   6.000   0.000
 N4   C5 #16     N3 #9      H3       10   3  10  28     0    -176.432     0.025   0.000   3.495   1.291
 N4   C6 #17     N5 #11     H5       10   3  10  28     0     169.694     0.204   0.000   3.495   1.291
 N4   C6 #17     N5 #11     H6       10   3  10  28     0      25.574     1.445   0.000   3.495   1.291
 N5   C6 #17     N4 #10     C5       10   3  10   3     0     -29.525     1.457   0.000   6.000   0.000
 N5   C6 #17     N4 #10     H4       10   3  10  28     0     178.815     0.003   0.000   3.495   1.291
 C1   N1 #7      C4 #15     C3        3  10   2   2     0       1.467     0.004   0.000   6.000   0.000
 C1   N1 #7      C4 #15     H8        3  10   2   5     0    -178.877     0.002   0.000   6.000   0.000
 C1   N1 #7      C7 #18     C8        3  10   1   1     0      79.019     0.274  -1.027   0.694   0.948
 C1   N1 #7      C7 #18     H9        3  10   1   5     0     -43.257    -1.170  -2.099   1.363   0.021
 C1   N2 #8      C2 #13     C3        3   9   3   2     0       0.443     0.001   0.000  16.000   0.000
 C2   C3 #14     C4 #15     H8        3   2   2   5     0    -179.742     0.000   0.000  12.000   0.000
 C3   C2 #13     N3 #9      C5        2   3  10   3     2     179.896     0.000   0.000   6.000   0.000
 C3   C2 #13     N3 #9      H3        2   3  10  28     2       2.264    -0.156  -0.287   7.142   0.120
 C3   C4 #15     N1 #7      C7        2   2  10   1     0     178.634     0.003   0.000   6.000   0.000
 C4   N1 #7      C7 #18     C8        2  10   1   1     0     -98.280     0.213   0.000   0.000   0.300
 C4   N1 #7      C7 #18     H9        2  10   1   5     0     139.443     0.229   0.000   0.000   0.300
 C7   O5 #5      C10 #21    C9        1   6   1   1     5      24.495    -0.341   0.000   0.243  -0.596
 C7   O5 #5      C10 #21    C11       1   6   1   1     0     149.026     0.548  -0.681   0.755   0.755
 C7   O5 #5      C10 #21    H13       1   6   1   5     0     -93.434     0.922   0.571   0.319   0.570
 C7   N1 #7      C4 #15     H8        1  10   2   5     0      -1.709     0.005   0.000   6.000   0.000
 C7   C8 #19     C9 #20     C10       1   1   1   1     5      37.210     0.285   0.144  -0.547   1.126
 C7   C8 #19     C9 #20     H12       1   1   1   5     0     -81.804    -0.175   0.639  -0.630   0.264
 C8   C7 #18     O5 #5      C10       1   1   6   1     5      -0.157    -0.596   0.000   0.243  -0.596
 C8   C9 #20     O4 #4      H1        1   1   6  21     0     162.618     0.070   0.000   0.270   0.237
 C8   C9 #20     C10 #21    C11       1   1   1   1     0    -160.960     0.151   0.103   0.681   0.332
 C8   C9 #20     C10 #21    H13       1   1   1   5     0      76.757    -0.157   0.639  -0.630   0.264
 C9   C8 #19     C7 #18     H9        1   1   1   5     0    -140.545     0.013   0.639  -0.630   0.264
 C9   C10 #21    C11 #22    H14       1   1   1   5     0     -70.200    -0.112   0.639  -0.630   0.264
 C9   C10 #21    C11 #22    H15       1   1   1   5     0     169.137     0.004   0.639  -0.630   0.264
 C10  O5 #5      C7 #18     H9        1   6   1   5     0     118.099     0.968   0.571   0.319   0.570
 C10  C9 #20     O4 #4      H1        1   1   6  21     0     -84.753     0.354   0.000   0.270   0.237
 C10  C9 #20     C8 #19     H10       1   1   1   5     0     161.032     0.011   0.639  -0.630   0.264
 C10  C9 #20     C8 #19     H11       1   1   1   5     0     -79.892    -0.170   0.639  -0.630   0.264
 C10  C11 #22    O6 #6      H2        1   1   6  21     0     171.992     0.016   0.000   0.270   0.237
 C11  C10 #21    C9 #20     H12       1   1   1   5     0     -44.485     0.279   0.639  -0.630   0.264
 H1   O4 #4      C9 #20     H12      21   6   1   5     0      41.749     0.471   0.596  -0.276   0.346
 H2   O6 #6      C11 #22    H14      21   6   1   5     0     -66.635     0.194   0.596  -0.276   0.346
 H2   O6 #6      C11 #22    H15      21   6   1   5     0      51.089     0.337   0.596  -0.276   0.346
 H7   C3 #14     C4 #15     H8        5   2   2   5     0       0.054     0.000   0.000  12.000   0.000
 H9   C7 #18     C8 #19     H10       5   1   1   5     0      96.806    -1.030   0.284  -1.386   0.314
 H9   C7 #18     C8 #19     H11       5   1   1   5     0     -23.681     0.256   0.284  -1.386   0.314
 H10  C8 #19     C9 #20     H12       5   1   1   5     0      42.018    -0.309   0.284  -1.386   0.314
 H11  C8 #19     C9 #20     H12       5   1   1   5     0     161.094    -0.067   0.284  -1.386   0.314
 H12  C9 #20     C10 #21    H13       5   1   1   5     0    -166.767    -0.033   0.284  -1.386   0.314
 H13  C10 #21    C11 #22    H14       5   1   1   5     0      53.513    -0.661   0.284  -1.386   0.314
 H13  C10 #21    C11 #22    H15       5   1   1   5     0     -67.150    -0.969   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    18.3198


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -220.591    30.253    69.644   -39.391  -262.070    11.226

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O2 #2       4.073   -0.045    0.010   -0.056   26.166  3.493  0.076 
 O5 #5      O1 #1       4.086   -0.047    0.011   -0.058   25.630  3.526  0.076 
 O5 #5      O4 #4       3.613   -0.075    0.063   -0.138   25.894  3.558  0.076 
 O6 #6      O4 #4       3.728   -0.071    0.042   -0.112   40.644  3.558  0.076 
 O6 #6      O5 #5       2.986    0.169    0.646   -0.477   31.237  3.558  0.076 
 N1 #7      O6 #6       4.257   -0.048    0.013   -0.061   24.592  3.742  0.071 
 N2 #8      O2 #2       4.150   -0.049    0.014   -0.062   29.789  3.655  0.072 
 N2 #8      O3 #3       4.209   -0.045    0.011   -0.057   29.375  3.655  0.072 
 N3 #9      N1 #7       4.040   -0.068    0.044   -0.113   18.661  3.890  0.072 
 N4 #10     N2 #8       2.687    2.561    4.006   -1.445   39.297  3.841  0.072 
 N5 #11     O2 #2       2.710    1.553    2.632   -1.079   54.864  3.717  0.070 
 N5 #11     N3 #9       4.212   -0.060    0.026   -0.086   30.541  3.890  0.072 
 C1 #12     O5 #5       3.651   -0.063    0.111   -0.174  -31.692  3.799  0.067 
 C1 #12     N3 #9       3.574   -0.028    0.234   -0.262  -28.316  3.938  0.070 
 C1 #12     N4 #10      3.981   -0.069    0.061   -0.130  -33.948  3.938  0.070 
 C2 #13     O1 #1       3.408   -0.020    0.236   -0.256  -20.347  3.776  0.066 
 C2 #13     O2 #2       3.574   -0.056    0.132   -0.188  -19.415  3.776  0.066 
 C2 #13     N1 #7       2.661    3.561    5.307   -1.746  -21.360  3.938  0.070 
 C2 #13     N4 #10      2.894    1.408    2.431   -1.023  -20.545  3.938  0.070 
 C3 #14     O1 #1       4.032   -0.059    0.042   -0.101    6.288  3.916  0.061 
 C3 #14     O5 #5       4.070   -0.060    0.041   -0.101    6.120  3.936  0.063 
 C3 #14     N4 #10      4.334   -0.059    0.029   -0.088    5.032  4.055  0.068 
 C3 #14     C1 #12      2.804    2.985    4.525   -1.540   -9.951  4.095  0.067 
 C4 #15     O1 #1       3.543   -0.021    0.212   -0.234    1.620  3.916  0.061 
 C4 #15     O5 #5       2.750    2.259    3.528   -1.268    2.042  3.936  0.063 
 C4 #15     O6 #6       3.646   -0.043    0.164   -0.207    2.505  3.936  0.063 
 C4 #15     N2 #8       2.775    2.685    4.124   -1.439    2.389  4.015  0.066 
 C4 #15     N3 #9       3.571    0.017    0.327   -0.311    1.382  4.055  0.068 
 C5 #16     O3 #3       3.504   -0.046    0.168   -0.214  -27.563  3.776  0.066 
 C5 #16     N2 #8       2.935    1.002    1.861   -0.859  -38.060  3.892  0.069 
 C5 #16     N5 #11      2.844    1.732    2.874   -1.142  -47.498  3.938  0.070 
 C5 #16     C1 #12      4.311   -0.056    0.024   -0.081   44.190  3.984  0.068 
 C5 #16     C3 #14      3.735   -0.032    0.212   -0.244   -6.157  4.095  0.067 
 C6 #17     O2 #2       2.895    0.757    1.491   -0.734  -33.260  3.776  0.066 
 C6 #17     N2 #8       3.866   -0.069    0.075   -0.144  -38.676  3.892  0.069 
 C6 #17     N3 #9       3.628   -0.043    0.195   -0.238  -22.893  3.938  0.070 
 C6 #17     C2 #13      4.225   -0.061    0.032   -0.092   26.560  3.984  0.068 
 C7 #18     O1 #1       2.703    1.677    2.776   -1.099  -29.914  3.747  0.067 
 C7 #18     O4 #4       3.626   -0.064    0.112   -0.176  -26.729  3.771  0.068 
 C7 #18     O6 #6       3.961   -0.062    0.036   -0.098  -32.661  3.771  0.068 
 C7 #18     N2 #8       3.698   -0.064    0.122   -0.185  -25.478  3.867  0.069 
 C7 #18     C2 #13      4.119   -0.064    0.041   -0.105   22.898  3.961  0.068 
 C7 #18     C3 #14      3.709   -0.030    0.216   -0.246   -5.212  4.075  0.067 
 C8 #19     O1 #1       3.184    0.104    0.488   -0.384    0.000  3.747  0.067 
 C8 #19     O6 #6       4.119   -0.055    0.022   -0.076    0.000  3.771  0.068 
 C8 #19     N2 #8       4.405   -0.046    0.013   -0.059    0.000  3.867  0.069 
 C8 #19     C1 #12      3.174    0.392    0.962   -0.571    0.000  3.961  0.068 
 C8 #19     C3 #14      4.549   -0.049    0.016   -0.065    0.000  4.075  0.067 
 C8 #19     C4 #15      3.405    0.165    0.592   -0.428    0.000  4.075  0.067 
 C9 #20     O6 #6       2.919    0.683    1.398   -0.715  -15.974  3.771  0.068 
 C9 #20     N1 #7       3.229    0.231    0.718   -0.487   -9.976  3.914  0.070 
 C9 #20     C1 #12      4.263   -0.058    0.026   -0.084   18.129  3.961  0.068 
 C9 #20     C4 #15      3.602    0.010    0.307   -0.297   -1.044  4.075  0.067 
 C10 #21    N1 #7       3.406    0.043    0.388   -0.345   -9.465  3.914  0.070 
 C10 #21    C4 #15      3.664   -0.016    0.251   -0.266   -1.027  4.075  0.067 
 C11 #22    O4 #4       3.220    0.092    0.472   -0.380  -14.503  3.771  0.068 
 C11 #22    N1 #7       4.390   -0.050    0.016   -0.066   -9.823  3.914  0.070 
 C11 #22    C4 #15      4.182   -0.065    0.048   -0.112   -0.901  4.075  0.067 
 C11 #22    C7 #18      3.630   -0.042    0.188   -0.231   10.993  3.938  0.068 
 C11 #22    C8 #19      3.740   -0.060    0.130   -0.190    0.000  3.938  0.068 
 H1 #23     C8 #19      3.229   -0.033    0.040   -0.073    0.000  3.276  0.033 
 H1 #23     C10 #21     2.809    0.039    0.219   -0.180    9.758  3.276  0.033 
 H1 #23     C11 #22     3.099   -0.028    0.067   -0.095   11.810  3.276  0.033 
 H2 #24     C10 #21     3.265   -0.033    0.034   -0.068    8.413  3.276  0.033 
 H3 #25     O2 #2       2.337   -0.017    0.033   -0.051  -22.009  2.443  0.019 
 H3 #25     C3 #14      2.495    0.649    1.115   -0.466   -4.909  3.403  0.031 
 H4 #26     O3 #3       2.418   -0.019    0.022   -0.041  -21.280  2.443  0.019 
 H4 #26     N2 #8       1.882    0.357    0.617   -0.259  -42.046  2.561  0.018 
 H4 #26     N3 #9       2.452   -0.014    0.037   -0.051  -18.050  2.602  0.017 
 H4 #26     C1 #12      3.068   -0.024    0.082   -0.105   33.138  3.299  0.033 
 H4 #26     C2 #13      2.479    0.498    0.915   -0.417   24.081  3.299  0.033 
 H5 #27     O3 #3       2.429   -0.019    0.020   -0.039  -21.187  2.443  0.019 
 H6 #28     O2 #2       1.956    0.111    0.273   -0.161  -34.913  2.443  0.019 
 H6 #28     N4 #10      2.499   -0.016    0.029   -0.045  -17.716  2.602  0.017 
 H6 #28     C5 #16      2.492    0.463    0.866   -0.403   33.348  3.299  0.033 
 H7 #29     N1 #7       3.362   -0.025    0.062   -0.087   -5.137  3.563  0.030 
 H7 #29     N2 #8       3.416   -0.031    0.041   -0.072   -7.124  3.489  0.031 
 H7 #29     N3 #9       2.627    0.577    1.005   -0.427   -6.839  3.563  0.030 
 H7 #29     C1 #12      3.883   -0.024    0.012   -0.035   10.651  3.633  0.027 
 H7 #29     H3 #25      2.296    0.075    0.225   -0.151    7.856  2.792  0.021 
 H8 #30     O5 #5       2.370    1.020    1.649   -0.629  -11.525  3.325  0.035 
 H8 #30     O6 #6       2.641    0.236    0.550   -0.314  -12.585  3.325  0.035 
 H8 #30     C1 #12      3.390   -0.021    0.066   -0.086    9.134  3.633  0.027 
 H8 #30     C2 #13      3.372   -0.019    0.070   -0.089    5.410  3.633  0.027 
 H8 #30     C7 #18      2.676    0.489    0.871   -0.382    7.950  3.599  0.028 
 H8 #30     C8 #19      3.521   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H8 #30     C9 #20      3.286   -0.014    0.088   -0.102    4.181  3.599  0.028 
 H8 #30     C10 #21     3.089    0.032    0.184   -0.152    4.444  3.599  0.028 
 H8 #30     C11 #22     3.280   -0.013    0.089   -0.103    4.188  3.599  0.028 
 H8 #30     H7 #29      2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H9 #31     O1 #1       2.452    0.589    1.065   -0.476    0.000  3.280  0.036 
 H9 #31     C1 #12      2.581    0.825    1.325   -0.500    0.000  3.633  0.027 
 H9 #31     C4 #15      3.276    0.022    0.149   -0.128    0.000  3.793  0.025 
 H9 #31     C9 #20      3.248   -0.009    0.101   -0.110    0.000  3.599  0.028 
 H9 #31     C10 #21     3.035    0.055    0.225   -0.170    0.000  3.599  0.028 
 H10 #32    O1 #1       2.886    0.010    0.176   -0.166    0.000  3.280  0.036 
 H10 #32    O4 #4       2.872    0.031    0.214   -0.183    0.000  3.325  0.035 
 H10 #32    O5 #5       3.317   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H10 #32    N1 #7       2.625    0.583    1.013   -0.430    0.000  3.563  0.030 
 H10 #32    C1 #12      2.924    0.147    0.372   -0.225    0.000  3.633  0.027 
 H10 #32    C4 #15      3.540   -0.018    0.059   -0.077    0.000  3.793  0.025 
 H10 #32    C10 #21     3.323   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H10 #32    H9 #31      2.803   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H11 #33    O1 #1       3.531   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H11 #33    O4 #4       2.545    0.417    0.816   -0.399    0.000  3.325  0.035 
 H11 #33    O5 #5       2.924    0.010    0.173   -0.163    0.000  3.325  0.035 
 H11 #33    N1 #7       3.358   -0.025    0.063   -0.088    0.000  3.563  0.030 
 H11 #33    C1 #12      3.851   -0.025    0.013   -0.037    0.000  3.633  0.027 
 H11 #33    C10 #21     2.732    0.372    0.707   -0.335    0.000  3.599  0.028 
 H11 #33    H9 #31      2.320    0.188    0.402   -0.214    0.000  2.970  0.022 
 H12 #34    O5 #5       2.792    0.077    0.297   -0.220    0.000  3.325  0.035 
 H12 #34    O6 #6       2.536    0.437    0.845   -0.408    0.000  3.325  0.035 
 H12 #34    N1 #7       3.142    0.006    0.141   -0.135    0.000  3.563  0.030 
 H12 #34    C4 #15      3.159    0.066    0.227   -0.161    0.000  3.793  0.025 
 H12 #34    C7 #18      2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H12 #34    C11 #22     2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H12 #34    H1 #23      2.186    0.179    0.385   -0.207    0.000  2.792  0.021 
 H12 #34    H8 #30      2.814   -0.019    0.043   -0.061    0.000  2.970  0.022 
 H12 #34    H10 #32     2.412    0.098    0.264   -0.167    0.000  2.970  0.022 
 H12 #34    H11 #33     3.033   -0.021    0.016   -0.038    0.000  2.970  0.022 
 H13 #35    O4 #4       2.615    0.278    0.613   -0.335    0.000  3.325  0.035 
 H13 #35    O6 #6       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H13 #35    C7 #18      2.833    0.218    0.483   -0.265    0.000  3.599  0.028 
 H13 #35    C8 #19      2.714    0.407    0.756   -0.349    0.000  3.599  0.028 
 H13 #35    H11 #33     2.657   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H13 #35    H12 #34     3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H14 #36    O4 #4       3.062   -0.022    0.099   -0.121    0.000  3.325  0.035 
 H14 #36    O5 #5       3.385   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H14 #36    C9 #20      2.910    0.138    0.360   -0.223    0.000  3.599  0.028 
 H14 #36    H1 #23      2.719   -0.021    0.030   -0.050    0.000  2.792  0.021 
 H14 #36    H2 #24      2.312    0.064    0.209   -0.144    0.000  2.792  0.021 
 H14 #36    H13 #35     2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H15 #37    O5 #5       2.631    0.252    0.574   -0.322    0.000  3.325  0.035 
 H15 #37    C9 #20      3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H15 #37    H2 #24      2.211    0.149    0.341   -0.192    0.000  2.792  0.021 
 H15 #37    H13 #35     2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIFRAO

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N3 #1        40    C14 #2       37    C15 #3       37    C16 #4       37
 C17 #5       37    C18 #6       37    C19 #7       37    S1 #8        18
 O1 #9        32    O2 #10       32    N4 #11       62    C20 #12      37
 N5 #13       38    C21 #14      37    C22 #15      37    C23 #16      37
 N6 #17       38    C24 #18       1    C25 #19       1    H12 #20      28
 H13 #21      28    H14 #22       5    H15 #23       5    H16 #24       5
 H17 #25       5    H18 #26       5    H19 #27       5    H20 #28       5
 H21 #29       5    H22 #30       5    H23 #31       5    H24 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N3 #1       NC=C   C14 #2      CB     C15 #3      CB     C16 #4      CB  
 C17 #5      CB     C18 #6      CB     C19 #7      CB     S1 #8       SO2N
 O1 #9       O2S    O2 #10      O2S    N4 #11      NM     C20 #12     CB  
 N5 #13      NPYD   C21 #14     CB     C22 #15     CB     C23 #16     CB  
 N6 #17      NPYD   C24 #18     CR     C25 #19     CR     H12 #20     HNCC
 H13 #21     HNCC   H14 #22     HC     H15 #23     HC     H16 #24     HC  
 H17 #25     HC     H18 #26     HC     H19 #27     HC     H20 #28     HC  
 H21 #29     HC     H22 #30     HC     H23 #31     HC     H24 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N3 #1     -0.900    C14 #2     0.100    C15 #3    -0.150    C16 #4    -0.150
 C17 #5    -0.009    C18 #6    -0.150    C19 #7    -0.150    S1 #8      0.849
 O1 #9     -0.650    O2 #10    -0.650    N4 #11    -0.288    C20 #12    0.368
 N5 #13    -0.620    C21 #14    0.167    C22 #15   -0.150    C23 #16    0.167
 N6 #17    -0.620    C24 #18    0.143    C25 #19    0.143    H12 #20    0.400
 H13 #21    0.400    H14 #22    0.150    H15 #23    0.150    H16 #24    0.150
 H17 #25    0.150    H18 #26    0.150    H19 #27    0.000    H20 #28    0.000
 H21 #29    0.000    H22 #30    0.000    H23 #31    0.000    H24 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N3 #1      0.000    C14 #2     0.000    C15 #3     0.000    C16 #4     0.000
 C17 #5     0.000    C18 #6     0.000    C19 #7     0.000    S1 #8      0.000
 O1 #9      0.000    O2 #10     0.000    N4 #11    -1.000    C20 #12    0.000
 N5 #13     0.000    C21 #14    0.000    C22 #15    0.000    C23 #16    0.000
 N6 #17     0.000    C24 #18    0.000    C25 #19    0.000    H12 #20    0.000
 H13 #21    0.000    H14 #22    0.000    H15 #23    0.000    H16 #24    0.000
 H17 #25    0.000    H18 #26    0.000    H19 #27    0.000    H20 #28    0.000
 H21 #29    0.000    H22 #30    0.000    H23 #31    0.000    H24 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     14.02576
 
 Bond Stretching          2.66303
 Angle Bending           12.36152
 Out-of-Plane Bending     0.80729
 Stretch-Bend             0.11323
 Bond Torsion
     Rotatable Bonds      3.18116
     Ring Bonds           0.52694
     Total Torsion        3.70810
 Nonbonded
     vdW Repulsion       69.17011
     vdW Attraction     -35.94811
     Net vdW             33.22199
 Electrostatic          -38.84941
 
     RMS gradient =  1.36E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N3 #1      C14 #2        40   37     0      1.406    1.398    0.008     0.026     6.168
 N3 #1      H12 #20       40   28     0      1.014    1.018   -0.004     0.006     6.576
 N3 #1      H13 #21       40   28     0      1.014    1.018   -0.004     0.006     6.576
 C14 #2     C15 #3        37   37     0      1.400    1.374    0.026     0.260     5.573
 C14 #2     C19 #7        37   37     0      1.400    1.374    0.026     0.255     5.573
 C15 #3     C16 #4        37   37     0      1.397    1.374    0.023     0.202     5.573
 C15 #3     H14 #22       37    5     0      1.085    1.084    0.001     0.000     5.306
 C16 #4     C17 #5        37   37     0      1.395    1.374    0.021     0.169     5.573
 C16 #4     H15 #23       37    5     0      1.086    1.084    0.002     0.001     5.306
 C17 #5     C18 #6        37   37     0      1.393    1.374    0.019     0.146     5.573
 C17 #5     S1 #8         37   18     0      1.818    1.770    0.048     0.495     3.281
 C18 #6     C19 #7        37   37     0      1.397    1.374    0.023     0.203     5.573
 C18 #6     H16 #24       37    5     0      1.086    1.084    0.002     0.002     5.306
 C19 #7     H17 #25       37    5     0      1.085    1.084    0.001     0.000     5.306
 S1 #8      O1 #9         18   32     0      1.465    1.450    0.015     0.165    10.748
 S1 #8      O2 #10        18   32     0      1.467    1.450    0.017     0.223    10.748
 S1 #8      N4 #11        18   62     0      1.588    1.570    0.018     0.120     5.510
 N4 #11     C20 #12       62   37     0      1.340    1.335    0.005     0.012     7.137
 C20 #12    N5 #13        37   38     0      1.348    1.333    0.015     0.092     5.737
 C20 #12    N6 #17        37   38     0      1.342    1.333    0.009     0.031     5.737
 N5 #13     C21 #14       38   37     0      1.347    1.333    0.014     0.079     5.737
 C21 #14    C22 #15       37   37     0      1.379    1.374    0.005     0.011     5.573
 C21 #14    C24 #18       37    1     0      1.497    1.486    0.011     0.041     4.957
 C22 #15    C23 #16       37   37     0      1.379    1.374    0.005     0.008     5.573
 C22 #15    H18 #26       37    5     0      1.080    1.084   -0.004     0.006     5.306
 C23 #16    N6 #17        37   38     0      1.345    1.333    0.012     0.058     5.737
 C23 #16    C25 #19       37    1     0      1.496    1.486    0.010     0.038     4.957
 C24 #18    H19 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C24 #18    H20 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C24 #18    H21 #29        1    5     0      1.094    1.093    0.001     0.001     4.766
 C25 #19    H22 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C25 #19    H23 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C25 #19    H24 #32        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.6630


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C14  N3 #1      H12   37   40   28    0     112.279    110.288      1.991      0.057      0.662
 C14  N3 #1      H13   37   40   28    0     112.234    110.288      1.946      0.054      0.662
 H12  N3 #1      H13   28   40   28    0     112.552    109.160      3.392      0.138      0.560
 N3   C14 #2     C15   40   37   37    0     120.123    121.633     -1.510      0.053      1.045
 N3   C14 #2     C19   40   37   37    0     120.127    121.633     -1.506      0.053      1.045
 C15  C14 #2     C19   37   37   37    0     119.013    119.977     -0.964      0.014      0.669
 C14  C15 #3     C16   37   37   37    0     120.615    119.977      0.638      0.006      0.669
 C14  C15 #3     H14   37   37    5    0     120.592    120.571      0.021      0.000      0.563
 C16  C15 #3     H14   37   37    5    0     118.791    120.571     -1.780      0.040      0.563
 C15  C16 #4     C17   37   37   37    0     119.348    119.977     -0.629      0.006      0.669
 C15  C16 #4     H15   37   37    5    0     120.859    120.571      0.288      0.001      0.563
 C17  C16 #4     H15   37   37    5    0     119.792    120.571     -0.779      0.008      0.563
 C16  C17 #5     C18   37   37   37    0     120.809    119.977      0.832      0.010      0.669
 C16  C17 #5     S1    37   37   18    0     118.819    113.991      4.828      0.508      1.029
 C18  C17 #5     S1    37   37   18    0     120.358    113.991      6.367      0.874      1.029
 C17  C18 #6     C19   37   37   37    0     119.355    119.977     -0.622      0.006      0.669
 C17  C18 #6     H16   37   37    5    0     119.800    120.571     -0.771      0.007      0.563
 C19  C18 #6     H16   37   37    5    0     120.827    120.571      0.256      0.001      0.563
 C14  C19 #7     C18   37   37   37    0     120.645    119.977      0.668      0.007      0.669
 C14  C19 #7     H17   37   37    5    0     120.662    120.571      0.091      0.000      0.563
 C18  C19 #7     H17   37   37    5    0     118.692    120.571     -1.879      0.044      0.563
 C17  S1 #8      O1    37   18   32    0     103.402    105.280     -1.878      0.117      1.497
 C17  S1 #8      O2    37   18   32    0     100.599    105.280     -4.681      0.743      1.497
 C17  S1 #8      N4    37   18   62    0     108.162    110.665     -2.503      0.165      1.178
 O1   S1 #8      O2    32   18   32    0     112.769    120.924     -8.155      2.418      1.569
 O1   S1 #8      N4    32   18   62    0     116.626    121.426     -4.800      0.692      1.326
 O2   S1 #8      N4    32   18   62    0     113.324    121.426     -8.102      2.016      1.326
 S1   N4 #11     C20   18   62   37    0     123.976    114.618      9.358      2.205      1.229
 N4   C20 #12    N5    62   37   38    0     114.873    118.349     -3.476      0.311      1.148
 N4   C20 #12    N6    62   37   38    0     121.614    118.349      3.265      0.262      1.148
 N5   C20 #12    N6    38   37   38    0     123.504    128.938     -5.434      0.487      0.725
 C20  N5 #13     C21   37   38   37    0     117.472    115.406      2.066      0.100      1.085
 N5   C21 #14    C22   38   37   37    0     122.505    126.139     -3.634      0.177      0.596
 N5   C21 #14    C24   38   37    1    0     117.094    118.432     -1.338      0.039      0.992
 C22  C21 #14    C24   37   37    1    0     120.401    120.419     -0.018      0.000      0.803
 C21  C22 #15    C23   37   37   37    0     116.279    119.977     -3.698      0.206      0.669
 C21  C22 #15    H18   37   37    5    0     121.917    120.571      1.346      0.022      0.563
 C23  C22 #15    H18   37   37    5    0     121.804    120.571      1.233      0.019      0.563
 C22  C23 #16    N6    37   37   38    0     122.370    126.139     -3.769      0.190      0.596
 C22  C23 #16    C25   37   37    1    0     120.649    120.419      0.230      0.001      0.803
 N6   C23 #16    C25   38   37    1    0     116.980    118.432     -1.452      0.046      0.992
 C20  N6 #17     C23   37   38   37    0     117.870    115.406      2.464      0.142      1.085
 C21  C24 #18    H19   37    1    5    0     110.247    109.491      0.756      0.008      0.627
 C21  C24 #18    H20   37    1    5    0     110.951    109.491      1.460      0.029      0.627
 C21  C24 #18    H21   37    1    5    0     110.241    109.491      0.750      0.008      0.627
 H19  C24 #18    H20    5    1    5    0     108.083    108.836     -0.753      0.006      0.516
 H19  C24 #18    H21    5    1    5    0     109.162    108.836      0.326      0.001      0.516
 H20  C24 #18    H21    5    1    5    0     108.090    108.836     -0.746      0.006      0.516
 C23  C25 #19    H22   37    1    5    0     110.265    109.491      0.774      0.008      0.627
 C23  C25 #19    H23   37    1    5    0     110.214    109.491      0.723      0.007      0.627
 C23  C25 #19    H24   37    1    5    0     110.978    109.491      1.487      0.030      0.627
 H22  C25 #19    H23    5    1    5    0     109.168    108.836      0.332      0.001      0.516
 H22  C25 #19    H24    5    1    5    0     108.057    108.836     -0.779      0.007      0.516
 H23  C25 #19    H24    5    1    5    0     108.092    108.836     -0.744      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.3615


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C14  N3 #1      H12   37   40   28    0     112.279      1.991      0.008      0.016      0.423
 H12  N3 #1      C14   28   40   37    0     112.279      1.991     -0.004     -0.003      0.186
 C14  N3 #1      H13   37   40   28    0     112.234      1.946      0.008      0.016      0.423
 H13  N3 #1      C14   28   40   37    0     112.234      1.946     -0.004     -0.003      0.186
 H12  N3 #1      H13   28   40   28    0     112.552      3.392     -0.004     -0.003      0.094
 H13  N3 #1      H12   28   40   28    0     112.552      3.392     -0.004     -0.003      0.094
 N3   C14 #2     C15   40   37   37    0     120.123     -1.510      0.008     -0.027      0.901
 C15  C14 #2     N3    37   37   40    0     120.123     -1.510      0.026     -0.043      0.429
 N3   C14 #2     C19   40   37   37    0     120.127     -1.506      0.008     -0.026      0.901
 C19  C14 #2     N3    37   37   40    0     120.127     -1.506      0.026     -0.042      0.429
 C15  C14 #2     C19   37   37   37    0     119.013     -0.964      0.026      0.026     -0.411
 C19  C14 #2     C15   37   37   37    0     119.013     -0.964      0.026      0.026     -0.411
 C14  C15 #3     C16   37   37   37    0     120.615      0.638      0.026     -0.017     -0.411
 C16  C15 #3     C14   37   37   37    0     120.615      0.638      0.023     -0.015     -0.411
 C14  C15 #3     H14   37   37    5    0     120.592      0.021      0.026      0.000      0.250
 H14  C15 #3     C14    5   37   37    0     120.592      0.021      0.001      0.000      0.279
 C16  C15 #3     H14   37   37    5    0     118.791     -1.780      0.023     -0.026      0.250
 H14  C15 #3     C16    5   37   37    0     118.791     -1.780      0.001     -0.001      0.279
 C15  C16 #4     C17   37   37   37    0     119.348     -0.629      0.023      0.015     -0.411
 C17  C16 #4     C15   37   37   37    0     119.348     -0.629      0.021      0.014     -0.411
 C15  C16 #4     H15   37   37    5    0     120.859      0.288      0.023      0.004      0.250
 H15  C16 #4     C15    5   37   37    0     120.859      0.288      0.002      0.000      0.279
 C17  C16 #4     H15   37   37    5    0     119.792     -0.779      0.021     -0.010      0.250
 H15  C16 #4     C17    5   37   37    0     119.792     -0.779      0.002     -0.001      0.279
 C16  C17 #5     C18   37   37   37    0     120.809      0.832      0.021     -0.018     -0.411
 C18  C17 #5     C16   37   37   37    0     120.809      0.832      0.019     -0.017     -0.411
 C16  C17 #5     S1    37   37   18    0     118.819      4.828      0.021      0.076      0.300
 S1   C17 #5     C16   18   37   37    0     118.819      4.828      0.048      0.291      0.500
 C18  C17 #5     S1    37   37   18    0     120.358      6.367      0.019      0.093      0.300
 S1   C17 #5     C18   18   37   37    0     120.358      6.367      0.048      0.384      0.500
 C17  C18 #6     C19   37   37   37    0     119.355     -0.622      0.019      0.012     -0.411
 C19  C18 #6     C17   37   37   37    0     119.355     -0.622      0.023      0.015     -0.411
 C17  C18 #6     H16   37   37    5    0     119.800     -0.771      0.019     -0.009      0.250
 H16  C18 #6     C17    5   37   37    0     119.800     -0.771      0.002     -0.001      0.279
 C19  C18 #6     H16   37   37    5    0     120.827      0.256      0.023      0.004      0.250
 H16  C18 #6     C19    5   37   37    0     120.827      0.256      0.002      0.000      0.279
 C14  C19 #7     C18   37   37   37    0     120.645      0.668      0.026     -0.018     -0.411
 C18  C19 #7     C14   37   37   37    0     120.645      0.668      0.023     -0.016     -0.411
 C14  C19 #7     H17   37   37    5    0     120.662      0.091      0.026      0.001      0.250
 H17  C19 #7     C14    5   37   37    0     120.662      0.091      0.001      0.000      0.279
 C18  C19 #7     H17   37   37    5    0     118.692     -1.879      0.023     -0.027      0.250
 H17  C19 #7     C18    5   37   37    0     118.692     -1.879      0.001     -0.001      0.279
 C17  S1 #8      O1    37   18   32    0     103.402     -1.878      0.048     -0.068      0.300
 O1   S1 #8      C17   32   18   37    0     103.402     -1.878      0.015     -0.021      0.300
 C17  S1 #8      O2    37   18   32    0     100.599     -4.681      0.048     -0.169      0.300
 O2   S1 #8      C17   32   18   37    0     100.599     -4.681      0.017     -0.061      0.300
 C17  S1 #8      N4    37   18   62    0     108.162     -2.503      0.048     -0.091      0.300
 N4   S1 #8      C17   62   18   37    0     108.162     -2.503      0.018     -0.033      0.300
 O1   S1 #8      O2    32   18   32    0     112.769     -8.155      0.015     -0.123      0.404
 O2   S1 #8      O1    32   18   32    0     112.769     -8.155      0.017     -0.143      0.404
 O1   S1 #8      N4    32   18   62    0     116.626     -4.800      0.015     -0.054      0.300
 N4   S1 #8      O1    62   18   32    0     116.626     -4.800      0.018     -0.064      0.300
 O2   S1 #8      N4    32   18   62    0     113.324     -8.102      0.017     -0.106      0.300
 N4   S1 #8      O2    62   18   32    0     113.324     -8.102      0.018     -0.108      0.300
 S1   N4 #11     C20   18   62   37    0     123.976      9.358      0.018      0.208      0.500
 C20  N4 #11     S1    37   62   18    0     123.976      9.358      0.005      0.035      0.300
 N4   C20 #12    N5    62   37   38    0     114.873     -3.476      0.005     -0.013      0.300
 N5   C20 #12    N4    38   37   62    0     114.873     -3.476      0.015     -0.040      0.300
 N4   C20 #12    N6    62   37   38    0     121.614      3.265      0.005      0.012      0.300
 N6   C20 #12    N4    38   37   62    0     121.614      3.265      0.009      0.021      0.300
 N5   C20 #12    N6    38   37   38    0     123.504     -5.434      0.015      0.107     -0.516
 N6   C20 #12    N5    38   37   38    0     123.504     -5.434      0.009      0.061     -0.516
 C20  N5 #13     C21   37   38   37    0     117.472      2.066      0.015     -0.027     -0.342
 C21  N5 #13     C20   37   38   37    0     117.472      2.066      0.014     -0.025     -0.342
 N5   C21 #14    C22   38   37   37    0     122.505     -3.634      0.014      0.060     -0.466
 C22  C21 #14    N5    37   37   38    0     122.505     -3.634      0.005      0.021     -0.424
 N5   C21 #14    C24   38   37    1    0     117.094     -1.338      0.014     -0.014      0.300
 C24  C21 #14    N5     1   37   38    0     117.094     -1.338      0.011     -0.011      0.300
 C22  C21 #14    C24   37   37    1    0     120.401     -0.018      0.005      0.000      0.311
 C24  C21 #14    C22    1   37   37    0     120.401     -0.018      0.011      0.000      0.485
 C21  C22 #15    C23   37   37   37    0     116.279     -3.698      0.005      0.020     -0.411
 C23  C22 #15    C21   37   37   37    0     116.279     -3.698      0.005      0.017     -0.411
 C21  C22 #15    H18   37   37    5    0     121.917      1.346      0.005      0.005      0.250
 H18  C22 #15    C21    5   37   37    0     121.917      1.346     -0.004     -0.004      0.279
 C23  C22 #15    H18   37   37    5    0     121.804      1.233      0.005      0.004      0.250
 H18  C22 #15    C23    5   37   37    0     121.804      1.233     -0.004     -0.003      0.279
 C22  C23 #16    N6    37   37   38    0     122.370     -3.769      0.005      0.018     -0.424
 N6   C23 #16    C22   38   37   37    0     122.370     -3.769      0.012      0.053     -0.466
 C22  C23 #16    C25   37   37    1    0     120.649      0.230      0.005      0.001      0.311
 C25  C23 #16    C22    1   37   37    0     120.649      0.230      0.010      0.003      0.485
 N6   C23 #16    C25   38   37    1    0     116.980     -1.452      0.012     -0.013      0.300
 C25  C23 #16    N6     1   37   38    0     116.980     -1.452      0.010     -0.011      0.300
 C20  N6 #17     C23   37   38   37    0     117.870      2.464      0.009     -0.018     -0.342
 C23  N6 #17     C20   37   38   37    0     117.870      2.464      0.012     -0.025     -0.342
 C21  C24 #18    H19   37    1    5    0     110.247      0.756      0.011      0.006      0.287
 H19  C24 #18    C21    5    1   37    0     110.247      0.756      0.001      0.000      0.074
 C21  C24 #18    H20   37    1    5    0     110.951      1.460      0.011      0.011      0.287
 H20  C24 #18    C21    5    1   37    0     110.951      1.460      0.002      0.001      0.074
 C21  C24 #18    H21   37    1    5    0     110.241      0.750      0.011      0.006      0.287
 H21  C24 #18    C21    5    1   37    0     110.241      0.750      0.001      0.000      0.074
 H19  C24 #18    H20    5    1    5    0     108.083     -0.753      0.001      0.000      0.115
 H20  C24 #18    H19    5    1    5    0     108.083     -0.753      0.002      0.000      0.115
 H19  C24 #18    H21    5    1    5    0     109.162      0.326      0.001      0.000      0.115
 H21  C24 #18    H19    5    1    5    0     109.162      0.326      0.001      0.000      0.115
 H20  C24 #18    H21    5    1    5    0     108.090     -0.746      0.002      0.000      0.115
 H21  C24 #18    H20    5    1    5    0     108.090     -0.746      0.001      0.000      0.115
 C23  C25 #19    H22   37    1    5    0     110.265      0.774      0.010      0.006      0.287
 H22  C25 #19    C23    5    1   37    0     110.265      0.774      0.001      0.000      0.074
 C23  C25 #19    H23   37    1    5    0     110.214      0.723      0.010      0.005      0.287
 H23  C25 #19    C23    5    1   37    0     110.214      0.723      0.001      0.000      0.074
 C23  C25 #19    H24   37    1    5    0     110.978      1.487      0.010      0.011      0.287
 H24  C25 #19    C23    5    1   37    0     110.978      1.487      0.002      0.001      0.074
 H22  C25 #19    H23    5    1    5    0     109.168      0.332      0.001      0.000      0.115
 H23  C25 #19    H22    5    1    5    0     109.168      0.332      0.001      0.000      0.115
 H22  C25 #19    H24    5    1    5    0     108.057     -0.779      0.001      0.000      0.115
 H24  C25 #19    H22    5    1    5    0     108.057     -0.779      0.002      0.000      0.115
 H23  C25 #19    H24    5    1    5    0     108.092     -0.744      0.001      0.000      0.115
 H24  C25 #19    H23    5    1    5    0     108.092     -0.744      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1132


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C14  N3   H12  H13 #21       37 40 28 28       -46.864       0.193      0.004
 C14  N3   H13  H12 #20       37 40 28 28        46.844       0.192      0.004
 H12  N3   H13  C14 #2        28 40 28 37       -46.984       0.194      0.004
 N3   C14  C15  C19 #7        40 37 37 37        -8.582       0.074      0.046
 N3   C14  C19  C15 #3        40 37 37 37         8.582       0.074      0.046
 C15  C14  C19  N3 #1         37 37 37 40        -8.487       0.073      0.046
 C14  C15  C16  H14 #22       37 37 37  5        -0.536       0.000      0.015
 C14  C15  H14  C16 #4        37 37  5 37         0.536       0.000      0.015
 C16  C15  H14  C14 #2        37 37  5 37        -0.526       0.000      0.015
 C15  C16  C17  H15 #23       37 37 37  5         0.374       0.000      0.015
 C15  C16  H15  C17 #5        37 37  5 37        -0.380       0.000      0.015
 C17  C16  H15  C15 #3        37 37  5 37         0.375       0.000      0.015
 C16  C17  C18  S1 #8         37 37 37 18        -1.140       0.001      0.035
 C16  C17  S1   C18 #6        37 37 18 37         1.118       0.001      0.035
 C18  C17  S1   C16 #4        37 37 18 37        -1.135       0.001      0.035
 C17  C18  C19  H16 #24       37 37 37  5         1.351       0.001      0.015
 C17  C18  H16  C19 #7        37 37  5 37        -1.357       0.001      0.015
 C19  C18  H16  C17 #5        37 37  5 37         1.371       0.001      0.015
 C14  C19  C18  H17 #25       37 37 37  5         0.351       0.000      0.015
 C14  C19  H17  C18 #6        37 37  5 37        -0.351       0.000      0.015
 C18  C19  H17  C14 #2        37 37  5 37         0.344       0.000      0.015
 N4   C20  N5   N6 #17        62 37 38 38        -0.910       0.001      0.035
 N4   C20  N6   N5 #13        62 37 38 38         0.970       0.001      0.035
 N5   C20  N6   N4 #11        38 37 38 62        -0.991       0.001      0.035
 N5   C21  C22  C24 #18       38 37 37  1         0.087       0.000      0.035
 N5   C21  C24  C22 #15       38 37  1 37        -0.082       0.000      0.035
 C22  C21  C24  N5 #13        37 37  1 38         0.085       0.000      0.035
 C21  C22  C23  H18 #26       37 37 37  5         0.000       0.000      0.015
 C21  C22  H18  C23 #16       37 37  5 37         0.000       0.000      0.015
 C23  C22  H18  C21 #14       37 37  5 37         0.000       0.000      0.015
 C22  C23  N6   C25 #19       37 37 38  1         0.224       0.000      0.035
 C22  C23  C25  N6 #17        37 37  1 38        -0.219       0.000      0.035
 N6   C23  C25  C22 #15       38 37  1 37         0.212       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.8073


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N3   C14 #2     C15 #3     C16      40  37  37  37     0     175.448     0.044   0.000   7.000   0.000
 N3   C14 #2     C15 #3     H14      40  37  37   5     0      -5.174     0.057   0.000   7.000   0.000
 N3   C14 #2     C19 #7     C18      40  37  37  37     0    -175.513     0.043   0.000   7.000   0.000
 N3   C14 #2     C19 #7     H17      40  37  37   5     0       4.895     0.051   0.000   7.000   0.000
 C14  C15 #3     C16 #4     C17      37  37  37  37     0      -2.498     0.013   0.000   7.000   0.000
 C14  C15 #3     C16 #4     H15      37  37  37   5     0     177.938     0.009   0.000   7.000   0.000
 C14  C19 #7     C18 #6     C17      37  37  37  37     0       2.625     0.015   0.000   7.000   0.000
 C14  C19 #7     C18 #6     H16      37  37  37   5     0    -178.949     0.002   0.000   7.000   0.000
 C15  C14 #2     N3 #1      H12      37  37  40  28     0      30.965     2.953   0.715   2.628   3.355
 C15  C14 #2     N3 #1      H13      37  37  40  28     0     158.933     1.285   0.715   2.628   3.355
 C15  C14 #2     C19 #7     C18      37  37  37  37     0      -5.338     0.061   0.000   7.000   0.000
 C15  C14 #2     C19 #7     H17      37  37  37   5     0     175.070     0.052   0.000   7.000   0.000
 C15  C16 #4     C17 #5     C18      37  37  37  37     0      -0.290     0.000   0.000   7.000   0.000
 C15  C16 #4     C17 #5     S1       37  37  37  18     0     178.408     0.005   0.000   7.000   0.000
 C16  C15 #3     C14 #2     C19      37  37  37  37     0       5.273     0.059   0.000   7.000   0.000
 C16  C17 #5     C18 #6     C19      37  37  37  37     0       0.228     0.000   0.000   7.000   0.000
 C16  C17 #5     C18 #6     H16      37  37  37   5     0    -178.215     0.007   0.000   7.000   0.000
 C16  C17 #5     S1 #8      O1       37  37  18  32     0    -162.621    -0.208  -0.173  -0.965  -0.610
 C16  C17 #5     S1 #8      O2       37  37  18  32     0     -45.920    -0.724  -0.173  -0.965  -0.610
 C16  C17 #5     S1 #8      N4       37  37  18  62     0      73.114    -1.133   0.000  -1.200  -0.300
 C17  C16 #4     C15 #3     H14      37  37  37   5     0     178.113     0.008   0.000   7.000   0.000
 C17  C18 #6     C19 #7     H17      37  37  37   5     0    -177.775     0.011   0.000   7.000   0.000
 C17  S1 #8      N4 #11     C20      37  18  62  37     0      58.730     0.001   0.000   0.000   0.500
 C18  C17 #5     C16 #4     H15      37  37  37   5     0     179.279     0.001   0.000   7.000   0.000
 C18  C17 #5     S1 #8      O1       37  37  18  32     0      16.083    -0.752  -0.173  -0.965  -0.610
 C18  C17 #5     S1 #8      O2       37  37  18  32     0     132.785    -1.092  -0.173  -0.965  -0.610
 C18  C17 #5     S1 #8      N4       37  37  18  62     0    -108.182    -1.355   0.000  -1.200  -0.300
 C19  C14 #2     N3 #1      H12      37  37  40  28     0    -158.970     1.281   0.715   2.628   3.355
 C19  C14 #2     N3 #1      H13      37  37  40  28     0     -31.001     2.951   0.715   2.628   3.355
 C19  C14 #2     C15 #3     H14      37  37  37   5     0    -175.350     0.046   0.000   7.000   0.000
 C19  C18 #6     C17 #5     S1       37  37  37  18     0    -178.450     0.005   0.000   7.000   0.000
 S1   C17 #5     C16 #4     H15      18  37  37   5     0      -2.023     0.009   0.000   7.000   0.000
 S1   C17 #5     C18 #6     H16      18  37  37   5     0       3.107     0.021   0.000   7.000   0.000
 S1   N4 #11     C20 #12    N5       18  62  37  38     0    -178.604     0.002   0.000   3.600   0.000
 S1   N4 #11     C20 #12    N6       18  62  37  38     0       0.327     0.000   0.000   3.600   0.000
 O1   S1 #8      N4 #11     C20      32  18  62  37     0     -57.203     0.003   0.000   0.000   0.500
 O2   S1 #8      N4 #11     C20      32  18  62  37     0     169.355     0.038   0.000   0.000   0.500
 N4   C20 #12    N5 #13     C21      62  37  38  37     0     179.297     0.001   0.000   7.000   0.000
 N4   C20 #12    N6 #17     C23      62  37  38  37     0    -179.132     0.002   0.000   7.000   0.000
 C20  N5 #13     C21 #14    C22      37  38  37  37     0      -0.281     0.000   0.000   7.000   0.000
 C20  N5 #13     C21 #14    C24      37  38  37   1     0     179.817     0.000   0.000   7.000   0.000
 C20  N6 #17     C23 #16    C22      37  38  37  37     0       0.089     0.000   0.000   7.000   0.000
 C20  N6 #17     C23 #16    C25      37  38  37   1     0     179.838     0.000   0.000   7.000   0.000
 N5   C20 #12    N6 #17     C23      38  37  38  37     0      -0.295     0.000   0.000   7.000   0.000
 N5   C21 #14    C22 #15    C23      38  37  37  37     0       0.094     0.000   0.000   7.000   0.000
 N5   C21 #14    C22 #15    H18      38  37  37   5     0    -179.873     0.000   0.000   7.000   0.000
 N5   C21 #14    C24 #18    H19      38  37   1   5     0    -119.928     0.200   0.000   0.000   0.200
 N5   C21 #14    C24 #18    H20      38  37   1   5     0      -0.226     0.200   0.000   0.000   0.200
 N5   C21 #14    C24 #18    H21      38  37   1   5     0     119.481     0.200   0.000   0.000   0.200
 C21  N5 #13     C20 #12    N6       37  38  37  38     0       0.388     0.000   0.000   7.000   0.000
 C21  C22 #15    C23 #16    N6       37  37  37  38     0       0.007     0.000   0.000   7.000   0.000
 C21  C22 #15    C23 #16    C25      37  37  37   1     0    -179.734     0.000   0.000   7.000   0.000
 C22  C21 #14    C24 #18    H19      37  37   1   5     0      60.167    -0.316   0.000  -0.420   0.391
 C22  C21 #14    C24 #18    H20      37  37   1   5     0     179.869     0.000   0.000  -0.420   0.391
 C22  C21 #14    C24 #18    H21      37  37   1   5     0     -60.423    -0.318   0.000  -0.420   0.391
 C22  C23 #16    C25 #19    H22      37  37   1   5     0     -59.338    -0.311   0.000  -0.420   0.391
 C22  C23 #16    C25 #19    H23      37  37   1   5     0      61.254    -0.322   0.000  -0.420   0.391
 C22  C23 #16    C25 #19    H24      37  37   1   5     0    -179.037     0.000   0.000  -0.420   0.391
 C23  C22 #15    C21 #14    C24      37  37  37   1     0     179.993     0.000   0.000   7.000   0.000
 N6   C23 #16    C22 #15    H18      38  37  37   5     0     179.973     0.000   0.000   7.000   0.000
 N6   C23 #16    C25 #19    H22      38  37   1   5     0     120.908     0.200   0.000   0.000   0.200
 N6   C23 #16    C25 #19    H23      38  37   1   5     0    -118.499     0.200   0.000   0.000   0.200
 N6   C23 #16    C25 #19    H24      38  37   1   5     0       1.209     0.200   0.000   0.000   0.200
 C24  C21 #14    C22 #15    H18       1  37  37   5     0       0.026     0.000   0.000   7.000   0.000
 C25  C23 #16    C22 #15    H18       1  37  37   5     0       0.233     0.000   0.000   7.000   0.000
 H14  C15 #3     C16 #4     H15       5  37  37   5     0      -1.451     0.004   0.000   7.000   0.000
 H16  C18 #6     C19 #7     H17       5  37  37   5     0       0.651     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.7081


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -2.446    33.222    69.170   -35.948   -38.849     3.181

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C16 #4     N3 #1       3.711   -0.036    0.206   -0.242    8.939  4.055  0.068 
 C17 #5     N3 #1       4.196   -0.065    0.044   -0.108    0.633  4.055  0.068 
 C17 #5     C14 #2      2.794    3.968    5.822   -1.854   -0.079  4.193  0.068 
 C18 #6     N3 #1       3.712   -0.036    0.206   -0.242    8.938  4.055  0.068 
 C18 #6     C15 #3      2.793    3.979    5.836   -1.858    1.971  4.193  0.068 
 C19 #7     C16 #4      2.793    3.987    5.847   -1.860    1.971  4.193  0.068 
 S1 #8      C14 #2      4.611   -0.094    0.029   -0.123    6.049  4.100  0.133 
 S1 #8      C15 #3      4.079   -0.133    0.143   -0.276   -7.683  4.100  0.133 
 S1 #8      C19 #7      4.092   -0.133    0.137   -0.270   -7.658  4.100  0.133 
 O1 #9      C16 #4      3.854   -0.063    0.089   -0.152    6.219  3.955  0.064 
 O1 #9      C18 #6      2.894    1.371    2.343   -0.971    8.249  3.955  0.064 
 O1 #9      C19 #7      4.278   -0.054    0.023   -0.077    7.481  3.955  0.064 
 O2 #10     C15 #3      4.282   -0.053    0.023   -0.076    7.473  3.955  0.064 
 O2 #10     C16 #4      2.957    1.047    1.894   -0.847    8.077  3.955  0.064 
 O2 #10     C18 #6      3.698   -0.049    0.150   -0.199    6.478  3.955  0.064 
 N4 #11     C15 #3      4.692   -0.050    0.015   -0.065    3.026  4.174  0.070 
 N4 #11     C16 #4      3.407    0.286    0.807   -0.522    3.113  4.174  0.070 
 N4 #11     C18 #6      3.736   -0.010    0.277   -0.288    2.843  4.174  0.070 
 C20 #12    C16 #4      3.976   -0.059    0.133   -0.192   -4.553  4.193  0.068 
 C20 #12    C17 #5      3.264    0.626    1.313   -0.688   -0.249  4.193  0.068 
 C20 #12    C18 #6      3.878   -0.045    0.181   -0.226   -4.666  4.193  0.068 
 C20 #12    O1 #9       3.214    0.288    0.783   -0.495  -18.250  3.955  0.064 
 C20 #12    O2 #10      3.809   -0.061    0.104   -0.165  -15.440  3.955  0.064 
 N5 #13     C17 #5      4.474   -0.047    0.015   -0.062    0.410  3.995  0.065 
 N5 #13     S1 #8       3.776   -0.133    0.190   -0.322  -34.270  3.876  0.136 
 C21 #14    S1 #8       4.889   -0.071    0.013   -0.084    9.506  4.100  0.133 
 C21 #14    N4 #11      3.497    0.162    0.603   -0.441   -3.368  4.174  0.070 
 C22 #15    N4 #11      4.049   -0.068    0.103   -0.170    3.501  4.174  0.070 
 C22 #15    C20 #12     2.710    5.285    7.533   -2.248   -4.980  4.193  0.068 
 C23 #16    C17 #5      4.296   -0.066    0.050   -0.116   -0.115  4.193  0.068 
 C23 #16    C18 #6      4.169   -0.068    0.073   -0.141   -1.966  4.193  0.068 
 C23 #16    S1 #8       4.281   -0.125    0.077   -0.201   10.841  4.100  0.133 
 C23 #16    O1 #9       4.370   -0.049    0.018   -0.067   -8.131  3.955  0.064 
 C23 #16    N4 #11      3.546    0.111    0.514   -0.403   -3.322  4.174  0.070 
 C23 #16    N5 #13      2.715    3.147    4.724   -1.578   -9.297  3.995  0.065 
 N6 #17     C16 #4      4.072   -0.064    0.051   -0.115    7.493  3.995  0.065 
 N6 #17     C17 #5      3.127    0.555    1.195   -0.640    0.583  3.995  0.065 
 N6 #17     C18 #6      3.231    0.320    0.839   -0.519    9.412  3.995  0.065 
 N6 #17     C19 #7      4.238   -0.058    0.030   -0.089    7.202  3.995  0.065 
 N6 #17     S1 #8       2.936    1.857    3.501   -1.643  -43.913  3.876  0.136 
 N6 #17     O1 #9       3.127    0.116    0.540   -0.425   42.119  3.680  0.074 
 N6 #17     C21 #14     2.711    3.196    4.789   -1.593   -9.311  3.995  0.065 
 C24 #18    N4 #11      4.691   -0.043    0.010   -0.053   -2.896  4.053  0.069 
 C24 #18    C20 #12     3.663   -0.015    0.251   -0.266    3.542  4.075  0.067 
 C24 #18    C23 #16     3.733   -0.036    0.200   -0.236    1.573  4.075  0.067 
 C24 #18    N6 #17      4.208   -0.055    0.021   -0.076   -6.939  3.843  0.069 
 C25 #19    C18 #6      4.264   -0.062    0.037   -0.099   -1.657  4.075  0.067 
 C25 #19    C20 #12     3.657   -0.013    0.256   -0.269    3.547  4.075  0.067 
 C25 #19    N5 #13      4.211   -0.055    0.021   -0.076   -6.934  3.843  0.069 
 C25 #19    C21 #14     3.734   -0.036    0.199   -0.235    1.572  4.075  0.067 
 H12 #20    C15 #3      2.572    0.441    0.826   -0.384   -5.700  3.403  0.031 
 H12 #20    C19 #7      3.269   -0.029    0.052   -0.081   -4.503  3.403  0.031 
 H13 #21    C15 #3      3.268   -0.029    0.052   -0.082   -4.503  3.403  0.031 
 H13 #21    C19 #7      2.571    0.443    0.828   -0.385   -5.701  3.403  0.031 
 H14 #22    N3 #1       2.674    0.458    0.839   -0.381  -12.341  3.563  0.030 
 H14 #22    C17 #5      3.387   -0.002    0.101   -0.103   -0.098  3.793  0.025 
 H14 #22    C18 #6      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H14 #22    C19 #7      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H14 #22    H12 #20     2.418    0.017    0.124   -0.108    8.073  2.792  0.021 
 H15 #23    C14 #2      3.417   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H15 #23    C18 #6      3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H15 #23    C19 #7      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H15 #23    S1 #8       2.886    0.381    0.873   -0.492   10.806  3.643  0.054 
 H15 #23    O2 #10      2.697    0.201    0.492   -0.291  -11.785  3.368  0.034 
 H15 #23    N4 #11      3.282    0.014    0.140   -0.126   -4.307  3.763  0.026 
 H15 #23    C20 #12     4.056   -0.021    0.010   -0.032    4.464  3.793  0.025 
 H15 #23    H14 #22     2.477    0.056    0.196   -0.140    2.218  2.970  0.022 
 H16 #24    C14 #2      3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H16 #24    C15 #3      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H16 #24    C16 #4      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H16 #24    S1 #8       2.921    0.310    0.766   -0.455   10.678  3.643  0.054 
 H16 #24    O1 #9       2.489    0.650    1.138   -0.488  -12.754  3.368  0.034 
 H16 #24    N4 #11      3.858   -0.025    0.019   -0.044   -3.672  3.763  0.026 
 H16 #24    C20 #12     3.875   -0.024    0.019   -0.043    4.670  3.793  0.025 
 H16 #24    C23 #16     3.906   -0.024    0.017   -0.041    2.097  3.793  0.025 
 H16 #24    N6 #17      3.029    0.011    0.160   -0.149  -10.029  3.450  0.032 
 H16 #24    C25 #19     3.833   -0.025    0.012   -0.037    1.841  3.599  0.028 
 H17 #25    N3 #1       2.675    0.456    0.836   -0.380  -12.337  3.563  0.030 
 H17 #25    C15 #3      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H17 #25    C16 #4      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H17 #25    C17 #5      3.385   -0.002    0.101   -0.103   -0.098  3.793  0.025 
 H17 #25    H13 #21     2.419    0.016    0.124   -0.107    8.069  2.792  0.021 
 H17 #25    H16 #24     2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H18 #26    C20 #12     3.790   -0.025    0.025   -0.049    4.773  3.793  0.025 
 H18 #26    N5 #13      3.371   -0.031    0.043   -0.074   -6.770  3.450  0.032 
 H18 #26    N6 #17      3.367   -0.031    0.044   -0.075   -6.779  3.450  0.032 
 H18 #26    C24 #18     2.734    0.369    0.702   -0.333    1.926  3.599  0.028 
 H18 #26    C25 #19     2.736    0.365    0.697   -0.332    1.924  3.599  0.028 
 H19 #27    N5 #13      3.149   -0.016    0.100   -0.116    0.000  3.450  0.032 
 H19 #27    C22 #15     2.807    0.455    0.800   -0.345    0.000  3.793  0.025 
 H19 #27    H18 #26     2.786   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H20 #28    C20 #12     3.854   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H20 #28    N5 #13      2.508    0.734    1.236   -0.502    0.000  3.450  0.032 
 H20 #28    C22 #15     3.403   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H21 #29    N5 #13      3.146   -0.015    0.101   -0.116    0.000  3.450  0.032 
 H21 #29    C22 #15     2.808    0.452    0.795   -0.344    0.000  3.793  0.025 
 H21 #29    H18 #26     2.789   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H22 #30    C22 #15     2.805    0.459    0.806   -0.347    0.000  3.793  0.025 
 H22 #30    N6 #17      3.152   -0.016    0.099   -0.115    0.000  3.450  0.032 
 H22 #30    H18 #26     2.778   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H23 #31    C22 #15     2.816    0.435    0.773   -0.337    0.000  3.793  0.025 
 H23 #31    N6 #17      3.137   -0.014    0.105   -0.119    0.000  3.450  0.032 
 H23 #31    H18 #26     2.803   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H24 #32    C18 #6      3.504   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H24 #32    C19 #7      3.995   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H24 #32    C20 #12     3.845   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H24 #32    C22 #15     3.404   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H24 #32    N6 #17      2.505    0.745    1.252   -0.506    0.000  3.450  0.032 
 H24 #32    H16 #24     2.940   -0.022    0.025   -0.046    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIGCEE

 RING  1 HAS   4 SUBRINGS
      PI PAIR ON SP2-N          12
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          12
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  4 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 SUBRING  4 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    C2 #2        64    C3 #3        64    C4 #4         3
 N1 #5         9    C5 #6        37    C6 #7        37    N2 #8        38
 C7 #9        37    C8 #10       37    C9 #11       37    N3 #12       39
 C10 #13      63    C11 #14      37    C12 #15      37    C13 #16      37
 C14 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    C2 #2       C5B    C3 #3       C5B    C4 #4       C=N 
 N1 #5       N=C    C5 #6       CB     C6 #7       CB     N2 #8       NPYD
 C7 #9       CB     C8 #10      CB     C9 #11      CB     N3 #12      NPYL
 C10 #13     C5A    C11 #14     CB     C12 #15     CB     C13 #16     CB  
 C14 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.302    C2 #2     -0.150    C3 #3     -0.150    C4 #4      0.475
 N1 #5     -0.629    C5 #6     -0.150    C6 #7     -0.150    N2 #8     -0.620
 C7 #9      0.160    C8 #10    -0.150    C9 #11    -0.150    N3 #12     0.326
 C10 #13   -0.237    C11 #14    0.179    C12 #15    0.310    C13 #16    0.000
 C14 #17   -0.023    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.060    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N1 #5      0.000    C5 #6      0.000    C6 #7      0.000    N2 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    N3 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    C13 #16    0.000
 C14 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.32187
 
 Bond Stretching          4.68721
 Angle Bending           10.26099
 Out-of-Plane Bending     0.09626
 Stretch-Bend             0.89910
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           3.87277
     Total Torsion        3.87277
 Nonbonded
     vdW Repulsion       72.17230
     vdW Attraction     -33.53673
     Net vdW             38.63556
 Electrostatic          -16.13003
 
     RMS gradient =  4.11E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         63   64     0      1.380    1.377    0.003     0.005     7.118
 C1 #1      N3 #12        63   39     0      1.377    1.364    0.013     0.070     6.301
 C1 #1      H1 #18        63    5     0      1.077    1.080   -0.003     0.003     5.531
 C2 #2      C3 #3         64   64     0      1.410    1.418   -0.008     0.019     4.313
 C2 #2      H2 #19        64    5     0      1.083    1.080    0.003     0.003     5.506
 C3 #3      C10 #13       64   63     0      1.378    1.377    0.001     0.001     7.118
 C3 #3      H3 #20        64    5     0      1.083    1.080    0.003     0.003     5.506
 C4 #4      N1 #5          3    9     0      1.294    1.290    0.004     0.011    10.077
 C4 #4      C10 #13        3   63     1      1.428    1.423    0.005     0.011     5.468
 C4 #4      H4 #21         3    5     0      1.102    1.101    0.001     0.001     4.650
 N1 #5      C11 #14        9   37     1      1.412    1.393    0.019     0.139     5.529
 C5 #6      C6 #7         37   37     0      1.392    1.374    0.018     0.131     5.573
 C5 #6      C11 #14       37   37     0      1.389    1.374    0.015     0.086     5.573
 C5 #6      H5 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #7      C12 #15       37   37     0      1.384    1.374    0.010     0.036     5.573
 C6 #7      H6 #23        37    5     0      1.088    1.084    0.004     0.006     5.306
 N2 #8      C7 #9         38   37     0      1.346    1.333    0.013     0.063     5.737
 N2 #8      C12 #15       38   37     0      1.343    1.333    0.010     0.043     5.737
 C7 #9      C8 #10        37   37     0      1.374    1.374    0.000     0.000     5.573
 C7 #9      H7 #24        37    5     0      1.086    1.084    0.002     0.001     5.306
 C8 #10     C9 #11        37   37     0      1.392    1.374    0.018     0.129     5.573
 C8 #10     H8 #25        37    5     0      1.084    1.084    0.000     0.000     5.306
 C9 #11     C13 #16       37   37     0      1.419    1.374    0.045     0.749     5.573
 C9 #11     H9 #26        37    5     0      1.083    1.084   -0.001     0.000     5.306
 N3 #12     C10 #13       39   63     0      1.380    1.364    0.016     0.113     6.301
 N3 #12     C14 #17       39   37     1      1.423    1.388    0.035     0.458     5.650
 C11 #14    C14 #17       37   37     0      1.415    1.374    0.041     0.619     5.573
 C12 #15    C13 #16       37   37     0      1.417    1.374    0.043     0.692     5.573
 C13 #16    C14 #17       37   37     0      1.434    1.374    0.060     1.291     5.573

      TOTAL BOND STRAIN ENERGY =     4.6872


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N3    64   63   39    0     108.954    107.255      1.699      0.051      0.813
 C2   C1 #1      H1    64   63    5    0     128.319    131.721     -3.402      0.150      0.577
 N3   C1 #1      H1    39   63    5    0     122.657    121.127      1.530      0.031      0.617
 C1   C2 #2      C3    63   64   64    0     107.241    108.239     -0.998      0.019      0.866
 C1   C2 #2      H2    63   64    5    0     125.635    126.170     -0.535      0.003      0.501
 C3   C2 #2      H2    64   64    5    0     127.009    127.405     -0.396      0.002      0.546
 C2   C3 #3      C10   64   64   63    0     106.819    108.239     -1.420      0.039      0.866
 C2   C3 #3      H3    64   64    5    0     126.877    127.405     -0.528      0.003      0.546
 C10  C3 #3      H3    63   64    5    0     126.204    126.170      0.034      0.000      0.501
 N1   C4 #4      C10    9    3   63    1     121.368    120.054      1.314      0.038      1.004
 N1   C4 #4      H4     9    3    5    0     119.429    119.491     -0.062      0.000      0.623
 C10  C4 #4      H4    63    3    5    1     119.188    118.000      1.188      0.017      0.559
 C4   N1 #5      C11    3    9   37    1     118.585    111.663      6.922      1.185      1.185
 C6   C5 #6      C11   37   37   37    0     120.350    119.977      0.373      0.002      0.669
 C6   C5 #6      H5    37   37    5    0     119.859    120.571     -0.712      0.006      0.563
 C11  C5 #6      H5    37   37    5    0     119.790    120.571     -0.781      0.008      0.563
 C5   C6 #7      C12   37   37   37    0     121.918    119.977      1.941      0.054      0.669
 C5   C6 #7      H6    37   37    5    0     119.083    120.571     -1.488      0.028      0.563
 C12  C6 #7      H6    37   37    5    0     118.958    120.571     -1.613      0.032      0.563
 C7   N2 #8      C12   37   38   37    0     118.632    115.406      3.226      0.242      1.085
 N2   C7 #9      C8    38   37   37    0     123.218    126.139     -2.921      0.114      0.596
 N2   C7 #9      H7    38   37    5    0     115.387    115.588     -0.201      0.001      0.693
 C8   C7 #9      H7    37   37    5    0     121.381    120.571      0.810      0.008      0.563
 C7   C8 #10     C9    37   37   37    0     117.791    119.977     -2.186      0.071      0.669
 C7   C8 #10     H8    37   37    5    0     120.944    120.571      0.373      0.002      0.563
 C9   C8 #10     H8    37   37    5    0     121.256    120.571      0.686      0.006      0.563
 C8   C9 #11     C13   37   37   37    0     121.757    119.977      1.780      0.046      0.669
 C8   C9 #11     H9    37   37    5    0     116.435    120.571     -4.136      0.217      0.563
 C13  C9 #11     H9    37   37    5    0     121.703    120.571      1.132      0.016      0.563
 C1   N3 #12     C10   63   39   63    0     107.151    109.599     -2.448      0.154      1.152
 C1   N3 #12     C14   63   39   37    1     131.797    125.312      6.485      0.812      0.922
 C10  N3 #12     C14   63   39   37    1     120.844    125.312     -4.468      0.416      0.922
 C3   C10 #13    C4    64   63    3    1     130.526    130.065      0.461      0.004      0.766
 C3   C10 #13    N3    64   63   39    0     109.200    107.255      1.945      0.066      0.813
 C4   C10 #13    N3     3   63   39    1     120.270    125.395     -5.125      0.537      0.900
 N1   C11 #14    C5     9   37   37    1     116.749    121.003     -4.254      0.398      0.974
 N1   C11 #14    C14    9   37   37    1     124.373    121.003      3.370      0.237      0.974
 C5   C11 #14    C14   37   37   37    0     118.876    119.977     -1.101      0.018      0.669
 C6   C12 #15    N2    37   37   38    0     116.301    126.139     -9.838      1.351      0.596
 C6   C12 #15    C13   37   37   37    0     119.728    119.977     -0.249      0.001      0.669
 N2   C12 #15    C13   38   37   37    0     123.951    126.139     -2.188      0.063      0.596
 C9   C13 #16    C12   37   37   37    0     114.444    119.977     -5.533      0.466      0.669
 C9   C13 #16    C14   37   37   37    0     127.615    119.977      7.638      0.810      0.669
 C12  C13 #16    C14   37   37   37    0     117.869    119.977     -2.108      0.066      0.669
 N3   C14 #17    C11   39   37   37    1     113.992    114.622     -0.630      0.009      1.078
 N3   C14 #17    C13   39   37   37    1     125.209    114.622     10.587      2.453      1.078
 C11  C14 #17    C13   37   37   37    0     120.788    119.977      0.811      0.010      0.669

     TOTAL ANGLE STRAIN ENERGY =    10.2610


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N3    64   63   39    0     108.954      1.699      0.003      0.005      0.409
 N3   C1 #1      C2    39   63   64    0     108.954      1.699      0.013      0.023      0.422
 C2   C1 #1      H1    64   63    5    0     128.319     -3.402      0.003     -0.010      0.370
 H1   C1 #1      C2     5   63   64    0     128.319     -3.402     -0.003      0.001      0.055
 N3   C1 #1      H1    39   63    5    0     122.657      1.530      0.013      0.032      0.654
 H1   C1 #1      N3     5   63   39    0     122.657      1.530     -0.003      0.000      0.009
 C1   C2 #2      C3    63   64   64    0     107.241     -0.998      0.003     -0.002      0.206
 C3   C2 #2      C1    64   64   63    0     107.241     -0.998     -0.008      0.001      0.030
 C1   C2 #2      H2    63   64    5    0     125.635     -0.535      0.003     -0.001      0.345
 H2   C2 #2      C1     5   64   63    0     125.635     -0.535      0.003      0.000      0.086
 C3   C2 #2      H2    64   64    5    0     127.009     -0.396     -0.008      0.003      0.369
 H2   C2 #2      C3     5   64   64    0     127.009     -0.396      0.003      0.000      0.085
 C2   C3 #3      C10   64   64   63    0     106.819     -1.420     -0.008      0.001      0.030
 C10  C3 #3      C2    63   64   64    0     106.819     -1.420      0.001     -0.001      0.206
 C2   C3 #3      H3    64   64    5    0     126.877     -0.528     -0.008      0.004      0.369
 H3   C3 #3      C2     5   64   64    0     126.877     -0.528      0.003      0.000      0.085
 C10  C3 #3      H3    63   64    5    0     126.204      0.034      0.001      0.000      0.345
 H3   C3 #3      C10    5   64   63    0     126.204      0.034      0.003      0.000      0.086
 N1   C4 #4      C10    9    3   63    2     121.368      1.314      0.004      0.004      0.300
 C10  C4 #4      N1    63    3    9    2     121.368      1.314      0.005      0.005      0.300
 N1   C4 #4      H4     9    3    5    0     119.429     -0.062      0.004      0.000      0.669
 H4   C4 #4      N1     5    3    9    0     119.429     -0.062      0.001      0.000      0.037
 C10  C4 #4      H4    63    3    5    2     119.188      1.188      0.005      0.005      0.300
 H4   C4 #4      C10    5    3   63    2     119.188      1.188      0.001      0.000      0.100
 C4   N1 #5      C11    3    9   37    2     118.585      6.922      0.004      0.021      0.300
 C11  N1 #5      C4    37    9    3    2     118.585      6.922      0.019      0.099      0.300
 C6   C5 #6      C11   37   37   37    0     120.350      0.373      0.018     -0.007     -0.411
 C11  C5 #6      C6    37   37   37    0     120.350      0.373      0.015     -0.006     -0.411
 C6   C5 #6      H5    37   37    5    0     119.859     -0.712      0.018     -0.008      0.250
 H5   C5 #6      C6     5   37   37    0     119.859     -0.712      0.003     -0.002      0.279
 C11  C5 #6      H5    37   37    5    0     119.790     -0.781      0.015     -0.007      0.250
 H5   C5 #6      C11    5   37   37    0     119.790     -0.781      0.003     -0.002      0.279
 C5   C6 #7      C12   37   37   37    0     121.918      1.941      0.018     -0.037     -0.411
 C12  C6 #7      C5    37   37   37    0     121.918      1.941      0.010     -0.019     -0.411
 C5   C6 #7      H6    37   37    5    0     119.083     -1.488      0.018     -0.017      0.250
 H6   C6 #7      C5     5   37   37    0     119.083     -1.488      0.004     -0.004      0.279
 C12  C6 #7      H6    37   37    5    0     118.958     -1.613      0.010     -0.010      0.250
 H6   C6 #7      C12    5   37   37    0     118.958     -1.613      0.004     -0.005      0.279
 C7   N2 #8      C12   37   38   37    0     118.632      3.226      0.013     -0.035     -0.342
 C12  N2 #8      C7    37   38   37    0     118.632      3.226      0.010     -0.028     -0.342
 N2   C7 #9      C8    38   37   37    0     123.218     -2.921      0.013      0.043     -0.466
 C8   C7 #9      N2    37   37   38    0     123.218     -2.921      0.000      0.001     -0.424
 N2   C7 #9      H7    38   37    5    0     115.387     -0.201      0.013     -0.002      0.389
 H7   C7 #9      N2     5   37   38    0     115.387     -0.201      0.002      0.000      0.267
 C8   C7 #9      H7    37   37    5    0     121.381      0.810      0.000      0.000      0.250
 H7   C7 #9      C8     5   37   37    0     121.381      0.810      0.002      0.001      0.279
 C7   C8 #10     C9    37   37   37    0     117.791     -2.186      0.000      0.000     -0.411
 C9   C8 #10     C7    37   37   37    0     117.791     -2.186      0.018      0.041     -0.411
 C7   C8 #10     H8    37   37    5    0     120.944      0.373      0.000      0.000      0.250
 H8   C8 #10     C7     5   37   37    0     120.944      0.373      0.000      0.000      0.279
 C9   C8 #10     H8    37   37    5    0     121.256      0.686      0.018      0.008      0.250
 H8   C8 #10     C9     5   37   37    0     121.256      0.686      0.000      0.000      0.279
 C8   C9 #11     C13   37   37   37    0     121.757      1.780      0.018     -0.034     -0.411
 C13  C9 #11     C8    37   37   37    0     121.757      1.780      0.045     -0.083     -0.411
 C8   C9 #11     H9    37   37    5    0     116.435     -4.136      0.018     -0.047      0.250
 H9   C9 #11     C8     5   37   37    0     116.435     -4.136     -0.001      0.003      0.279
 C13  C9 #11     H9    37   37    5    0     121.703      1.132      0.045      0.032      0.250
 H9   C9 #11     C13    5   37   37    0     121.703      1.132     -0.001     -0.001      0.279
 C1   N3 #12     C10   63   39   63    0     107.151     -2.448      0.013     -0.036      0.469
 C10  N3 #12     C1    63   39   63    0     107.151     -2.448      0.016     -0.046      0.469
 C1   N3 #12     C14   63   39   37    1     131.797      6.485      0.013      0.061      0.300
 C14  N3 #12     C1    37   39   63    1     131.797      6.485      0.035      0.170      0.300
 C10  N3 #12     C14   63   39   37    1     120.844     -4.468      0.016     -0.054      0.300
 C14  N3 #12     C10   37   39   63    1     120.844     -4.468      0.035     -0.117      0.300
 C3   C10 #13    C4    64   63    3    1     130.526      0.461      0.001      0.000      0.300
 C4   C10 #13    C3     3   63   64    1     130.526      0.461      0.005      0.002      0.300
 C3   C10 #13    N3    64   63   39    0     109.200      1.945      0.001      0.002      0.409
 N3   C10 #13    C3    39   63   64    0     109.200      1.945      0.016      0.033      0.422
 C4   C10 #13    N3     3   63   39    1     120.270     -5.125      0.005     -0.021      0.300
 N3   C10 #13    C4    39   63    3    1     120.270     -5.125      0.016     -0.062      0.300
 N1   C11 #14    C5     9   37   37    1     116.749     -4.254      0.019     -0.061      0.300
 C5   C11 #14    N1    37   37    9    1     116.749     -4.254      0.015     -0.048      0.300
 N1   C11 #14    C14    9   37   37    1     124.373      3.370      0.019      0.048      0.300
 C14  C11 #14    N1    37   37    9    1     124.373      3.370      0.041      0.104      0.300
 C5   C11 #14    C14   37   37   37    0     118.876     -1.101      0.015      0.017     -0.411
 C14  C11 #14    C5    37   37   37    0     118.876     -1.101      0.041      0.046     -0.411
 C6   C12 #15    N2    37   37   38    0     116.301     -9.838      0.010      0.100     -0.424
 N2   C12 #15    C6    38   37   37    0     116.301     -9.838      0.010      0.118     -0.466
 C6   C12 #15    C13   37   37   37    0     119.728     -0.249      0.010      0.002     -0.411
 C13  C12 #15    C6    37   37   37    0     119.728     -0.249      0.043      0.011     -0.411
 N2   C12 #15    C13   38   37   37    0     123.951     -2.188      0.010      0.026     -0.466
 C13  C12 #15    N2    37   37   38    0     123.951     -2.188      0.043      0.101     -0.424
 C9   C13 #16    C12   37   37   37    0     114.444     -5.533      0.045      0.258     -0.411
 C12  C13 #16    C9    37   37   37    0     114.444     -5.533      0.043      0.248     -0.411
 C9   C13 #16    C14   37   37   37    0     127.615      7.638      0.045     -0.356     -0.411
 C14  C13 #16    C9    37   37   37    0     127.615      7.638      0.060     -0.475     -0.411
 C12  C13 #16    C14   37   37   37    0     117.869     -2.108      0.043      0.094     -0.411
 C14  C13 #16    C12   37   37   37    0     117.869     -2.108      0.060      0.131     -0.411
 N3   C14 #17    C11   39   37   37    2     113.992     -0.630      0.035     -0.016      0.300
 C11  C14 #17    N3    37   37   39    2     113.992     -0.630      0.041     -0.019      0.300
 N3   C14 #17    C13   39   37   37    2     125.209     10.587      0.035      0.277      0.300
 C13  C14 #17    N3    37   37   39    2     125.209     10.587      0.060      0.480      0.300
 C11  C14 #17    C13   37   37   37    0     120.788      0.811      0.041     -0.034     -0.411
 C13  C14 #17    C11   37   37   37    0     120.788      0.811      0.060     -0.050     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8991


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N3   H1 #18        64 63 39  5         2.364       0.002      0.019
 C2   C1   H1   N3 #12        64 63  5 39        -2.850       0.003      0.019
 N3   C1   H1   C2 #2         39 63  5 64         2.655       0.003      0.019
 C1   C2   C3   H2 #19        63 64 64  5        -2.986       0.001      0.006
 C1   C2   H2   C3 #3         63 64  5 64         3.509       0.002      0.006
 C3   C2   H2   C1 #1         64 64  5 63        -3.571       0.002      0.006
 C2   C3   C10  H3 #20        64 64 63  5        -2.791       0.001      0.006
 C2   C3   H3   C10 #13       64 64  5 63         3.341       0.001      0.006
 C10  C3   H3   C2 #2         63 64  5 64        -3.312       0.001      0.006
 N1   C4   C10  H4 #21         9  3 63  5         1.212       0.003      0.081
 N1   C4   H4   C10 #13        9  3  5 63        -1.188       0.003      0.081
 C10  C4   H4   N1 #5         63  3  5  9         1.186       0.002      0.081
 C6   C5   C11  H5 #22        37 37 37  5         0.393       0.000      0.015
 C6   C5   H5   C11 #14       37 37  5 37        -0.391       0.000      0.015
 C11  C5   H5   C6 #7         37 37  5 37         0.391       0.000      0.015
 C5   C6   C12  H6 #23        37 37 37  5         2.047       0.001      0.015
 C5   C6   H6   C12 #15       37 37  5 37        -1.989       0.001      0.015
 C12  C6   H6   C5 #6         37 37  5 37         1.986       0.001      0.015
 N2   C7   C8   H7 #24        38 37 37  5         1.232       0.002      0.046
 N2   C7   H7   C8 #10        38 37  5 37        -1.141       0.001      0.046
 C8   C7   H7   N2 #8         37 37  5 38         1.207       0.001      0.046
 C7   C8   C9   H8 #25        37 37 37  5         0.863       0.000      0.015
 C7   C8   H8   C9 #11        37 37  5 37        -0.890       0.000      0.015
 C9   C8   H8   C7 #9         37 37  5 37         0.893       0.000      0.015
 C8   C9   C13  H9 #26        37 37 37  5         3.287       0.004      0.015
 C8   C9   H9   C13 #16       37 37  5 37        -3.121       0.003      0.015
 C13  C9   H9   C8 #10        37 37  5 37         3.286       0.004      0.015
 C1   N3   C10  C14 #17       63 39 63 37         3.997       0.007      0.020
 C1   N3   C14  C10 #13       63 39 37 63        -5.125       0.012      0.020
 C10  N3   C14  C1 #1         63 39 37 63         4.449       0.009      0.020
 C3   C10  C4   N3 #12        64 63  3 39         0.695       0.001      0.050
 C3   C10  N3   C4 #4         64 63 39  3        -0.559       0.000      0.050
 C4   C10  N3   C3 #3          3 63 39 64         0.612       0.000      0.050
 N1   C11  C5   C14 #17        9 37 37 37        -0.396       0.000      0.035
 N1   C11  C14  C5 #6          9 37 37 37         0.428       0.000      0.035
 C5   C11  C14  N1 #5         37 37 37  9        -0.404       0.000      0.035
 C6   C12  N2   C13 #16       37 37 38 37        -1.338       0.001      0.035
 C6   C12  C13  N2 #8         37 37 37 38         1.381       0.001      0.035
 N2   C12  C13  C6 #7         38 37 37 37        -1.446       0.002      0.035
 C9   C13  C12  C14 #17       37 37 37 37         2.514       0.005      0.035
 C9   C13  C14  C12 #15       37 37 37 37        -2.890       0.006      0.035
 C12  C13  C14  C9 #11        37 37 37 37         2.589       0.005      0.035
 N3   C14  C11  C13 #16       39 37 37 37         0.958       0.001      0.035
 N3   C14  C13  C11 #14       39 37 37 37        -1.071       0.001      0.035
 C11  C14  C13  N3 #12        37 37 37 39         1.019       0.001      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0963


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C10      63  64  64  63     0       0.164     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       63  64  64   5     0     176.673     0.024   0.000   7.000   0.000
 C1   N3 #12     C10 #13    C3       63  39  63  64     0       7.947     0.076   0.000   4.000   0.000
 C1   N3 #12     C10 #13    C4       63  39  63   3     0    -171.406     0.089   0.000   4.000   0.000
 C1   N3 #12     C14 #17    C11      63  39  37  37     1     165.744     0.364   0.000   6.000   0.000
 C1   N3 #12     C14 #17    C13      63  39  37  37     1     -13.083     0.307   0.000   6.000   0.000
 C2   C1 #1      N3 #12     C10      64  63  39  63     0      -7.814     0.074   0.000   4.000   0.000
 C2   C1 #1      N3 #12     C14      64  63  39  37     0     177.550     0.007   0.000   4.000   0.000
 C2   C3 #3      C10 #13    C4       64  64  63   3     0     174.248     0.070   0.000   7.000   0.000
 C2   C3 #3      C10 #13    N3       64  64  63  39     0      -5.016     0.054   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N3       64  64  63  39     0       4.752     0.048   0.000   7.000   0.000
 C3   C2 #2      C1 #1      H1       64  64  63   5     0    -172.235     0.128   0.000   7.000   0.000
 C3   C10 #13    C4 #4      N1       64  63   3   9     1    -177.424     0.005   0.000   2.500   0.000
 C3   C10 #13    C4 #4      H4       64  63   3   5     1       1.187     0.001   0.000   2.500   0.000
 C3   C10 #13    N3 #12     C14      64  63  39  37     0    -176.710     0.013   0.000   4.000   0.000
 C4   N1 #5      C11 #14    C5        3   9  37  37     1     177.513     0.003   0.000   1.800   0.000
 C4   N1 #5      C11 #14    C14       3   9  37  37     1      -2.966     0.005   0.000   1.800   0.000
 C4   C10 #13    C3 #3      H3        3  63  64   5     0      -2.291     0.011   0.000   7.000   0.000
 C4   C10 #13    N3 #12     C14       3  63  39  37     0       3.938     0.019   0.000   4.000   0.000
 N1   C4 #4      C10 #13    N3        9   3  63  39     1       1.771     0.002   0.000   2.500   0.000
 N1   C11 #14    C5 #6      C6        9  37  37  37     0     178.751     0.003   0.000   7.000   0.000
 N1   C11 #14    C5 #6      H5        9  37  37   5     0      -1.702     0.006   0.000   7.000   0.000
 N1   C11 #14    C14 #17    N3        9  37  37  39     0       8.064     0.138   0.000   7.000   0.000
 N1   C11 #14    C14 #17    C13       9  37  37  37     0    -173.051     0.102   0.000   7.000   0.000
 C5   C6 #7      C12 #15    N2       37  37  37  38     0    -176.963     0.020   0.000   7.000   0.000
 C5   C6 #7      C12 #15    C13      37  37  37  37     0       1.497     0.005   0.000   7.000   0.000
 C5   C11 #14    C14 #17    N3       37  37  37  39     0    -172.425     0.122   0.000   7.000   0.000
 C5   C11 #14    C14 #17    C13      37  37  37  37     0       6.460     0.089   0.000   7.000   0.000
 C6   C5 #6      C11 #14    C14      37  37  37  37     0      -0.797     0.001   0.000   7.000   0.000
 C6   C12 #15    N2 #8      C7       37  37  38  37     0     175.822     0.037   0.000   7.000   0.000
 C6   C12 #15    C13 #16    C9       37  37  37  37     0    -173.113     0.101   0.000   7.000   0.000
 C6   C12 #15    C13 #16    C14      37  37  37  37     0       4.043     0.035   0.000   7.000   0.000
 N2   C7 #9      C8 #10     C9       38  37  37  37     0       1.745     0.006   0.000   7.000   0.000
 N2   C7 #9      C8 #10     H8       38  37  37   5     0    -177.249     0.016   0.000   7.000   0.000
 N2   C12 #15    C6 #7      H6       38  37  37   5     0       0.697     0.001   0.000   7.000   0.000
 N2   C12 #15    C13 #16    C9       38  37  37  37     0       5.223     0.058   0.000   7.000   0.000
 N2   C12 #15    C13 #16    C14      38  37  37  37     0    -177.622     0.012   0.000   7.000   0.000
 C7   N2 #8      C12 #15    C13      37  38  37  37     0      -2.565     0.014   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C13      37  37  37  37     0       1.315     0.004   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H9       37  37  37   5     0    -175.014     0.053   0.000   7.000   0.000
 C8   C7 #9      N2 #8      C12      37  37  38  37     0      -1.171     0.003   0.000   7.000   0.000
 C8   C9 #11     C13 #16    C12      37  37  37  37     0      -4.486     0.043   0.000   7.000   0.000
 C8   C9 #11     C13 #16    C14      37  37  37  37     0     178.688     0.004   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H7       37  37  37   5     0    -179.698     0.000   0.000   7.000   0.000
 C9   C13 #16    C14 #17    N3       37  37  37  39     0     -12.563     0.331   0.000   7.000   0.000
 C9   C13 #16    C14 #17    C11      37  37  37  37     0     168.684     0.269   0.000   7.000   0.000
 N3   C1 #1      C2 #2      H2       39  63  64   5     0    -178.922     0.002   0.000   7.000   0.000
 N3   C10 #13    C3 #3      H3       39  63  64   5     0     178.444     0.005   0.000   7.000   0.000
 N3   C10 #13    C4 #4      H4       39  63   3   5     1    -179.617     0.000   0.000   2.500   0.000
 N3   C14 #17    C13 #16    C12      39  37  37  37     0     170.707     0.183   0.000   7.000   0.000
 C10  C3 #3      C2 #2      H2       63  64  64   5     0    -176.096     0.032   0.000   7.000   0.000
 C10  C4 #4      N1 #5      C11      63   3   9  37     0      -2.265     0.025   0.000  16.000   0.000
 C10  N3 #12     C1 #1      H1       63  39  63   5     0     169.378     0.136   0.000   4.000   0.000
 C10  N3 #12     C14 #17    C11      63  39  37  37     1      -8.283     0.125   0.000   6.000   0.000
 C10  N3 #12     C14 #17    C13      63  39  37  37     1     172.889     0.092   0.000   6.000   0.000
 C11  N1 #5      C4 #4      H4       37   9   3   5     0     179.127     0.004   0.000  16.000   0.000
 C11  C5 #6      C6 #7      C12      37  37  37  37     0      -3.227     0.022   0.000   7.000   0.000
 C11  C5 #6      C6 #7      H6       37  37  37   5     0     179.116     0.002   0.000   7.000   0.000
 C11  C14 #17    C13 #16    C12      37  37  37  37     0      -8.046     0.137   0.000   7.000   0.000
 C12  C6 #7      C5 #6      H5       37  37  37   5     0     177.226     0.016   0.000   7.000   0.000
 C12  N2 #8      C7 #9      H7       37  38  37   5     0    -179.808     0.000   0.000   7.000   0.000
 C12  C13 #16    C9 #11     H9       37  37  37   5     0     171.649     0.148   0.000   7.000   0.000
 C13  C9 #11     C8 #10     H8       37  37  37   5     0    -179.694     0.000   0.000   7.000   0.000
 C13  C12 #15    C6 #7      H6       37  37  37   5     0     179.157     0.002   0.000   7.000   0.000
 C14  N3 #12     C1 #1      H1       37  39  63   5     0      -5.257     0.034   0.000   4.000   0.000
 C14  C11 #14    C5 #6      H5       37  37  37   5     0     178.750     0.003   0.000   7.000   0.000
 C14  C13 #16    C9 #11     H9       37  37  37   5     0      -5.177     0.057   0.000   7.000   0.000
 H1   C1 #1      C2 #2      H2        5  63  64   5     0       4.091     0.036   0.000   7.000   0.000
 H2   C2 #2      C3 #3      H3        5  64  64   5     0       0.413     0.000   0.000   7.000   0.000
 H5   C5 #6      C6 #7      H6        5  37  37   5     0      -0.431     0.000   0.000   7.000   0.000
 H7   C7 #9      C8 #10     H8        5  37  37   5     0       1.308     0.004   0.000   7.000   0.000
 H8   C8 #10     C9 #11     H9        5  37  37   5     0       3.977     0.034   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.8728


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    22.506    38.636    72.172   -33.537   -16.130     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.569    0.038    0.365   -0.327   -9.858  4.095  0.067 
 C4 #4      C2 #2       3.645   -0.001    0.284   -0.286   -4.802  4.095  0.067 
 N1 #5      C1 #1       4.134   -0.064    0.046   -0.110   15.055  4.015  0.066 
 N1 #5      C2 #2       4.570   -0.044    0.012   -0.057    6.782  4.015  0.066 
 N1 #5      C3 #3       3.690   -0.039    0.191   -0.230    6.283  4.015  0.066 
 C5 #6      C4 #4       3.564    0.041    0.372   -0.331   -4.910  4.095  0.067 
 C6 #7      N1 #5       3.675   -0.035    0.201   -0.236    6.308  4.015  0.066 
 N2 #8      C5 #6       3.614   -0.023    0.229   -0.251    6.322  3.995  0.065 
 C7 #9      C5 #6       4.734   -0.047    0.014   -0.061   -1.666  4.193  0.068 
 C7 #9      C6 #7       3.553    0.116    0.515   -0.399   -1.659  4.193  0.068 
 C8 #10     C1 #1       4.504   -0.058    0.027   -0.085    3.299  4.193  0.068 
 C8 #10     C6 #7       4.122   -0.067    0.084   -0.152    1.791  4.193  0.068 
 C9 #11     C1 #1       3.192    0.864    1.659   -0.794    4.634  4.193  0.068 
 C9 #11     C2 #2       4.528   -0.057    0.025   -0.082    1.632  4.193  0.068 
 C9 #11     C5 #6       4.230   -0.067    0.061   -0.128    1.746  4.193  0.068 
 C9 #11     C6 #7       3.665    0.032    0.357   -0.326    1.508  4.193  0.068 
 C9 #11     N2 #8       2.763    2.634    4.047   -1.414    8.235  3.995  0.065 
 N3 #12     N1 #5       2.799    1.862    3.063   -1.201  -17.935  3.892  0.071 
 N3 #12     C5 #6       3.661   -0.008    0.278   -0.286   -3.284  4.095  0.069 
 N3 #12     C6 #7       4.188   -0.067    0.052   -0.119   -3.834  4.095  0.069 
 N3 #12     C8 #10      4.514   -0.053    0.019   -0.073   -3.560  4.095  0.069 
 N3 #12     C9 #11      3.131    0.826    1.611   -0.785   -3.831  4.095  0.069 
 C10 #13    C5 #6       4.100   -0.067    0.090   -0.157    2.840  4.193  0.068 
 C10 #13    C9 #11      4.491   -0.059    0.028   -0.087    2.596  4.193  0.068 
 C11 #14    C1 #1       3.714    0.007    0.305   -0.299   -3.572  4.193  0.068 
 C11 #14    C2 #2       4.551   -0.056    0.023   -0.079   -1.938  4.193  0.068 
 C11 #14    C3 #3       4.079   -0.066    0.096   -0.162   -2.159  4.193  0.068 
 C11 #14    N2 #8       4.166   -0.061    0.038   -0.099   -8.742  3.995  0.065 
 C11 #14    C9 #11      3.817   -0.031    0.220   -0.250   -1.729  4.193  0.068 
 C11 #14    C10 #13     2.714    5.226    7.458   -2.231   -3.817  4.193  0.068 
 C12 #15    C1 #1       4.560   -0.055    0.023   -0.078   -6.736  4.193  0.068 
 C12 #15    N1 #5       4.235   -0.060    0.033   -0.094  -15.110  4.015  0.066 
 C12 #15    C8 #10      2.742    4.743    6.832   -2.088   -4.148  4.193  0.068 
 C12 #15    N3 #12      3.782   -0.045    0.187   -0.231    6.572  4.095  0.069 
 C12 #15    C11 #14     2.827    3.544    5.268   -1.724    4.804  4.193  0.068 
 C13 #16    C1 #1       3.180    0.909    1.722   -0.813    0.000  4.193  0.068 
 C13 #16    C2 #2       4.490   -0.059    0.028   -0.087    0.000  4.193  0.068 
 C13 #16    C3 #3       4.778   -0.045    0.012   -0.058    0.000  4.193  0.068 
 C13 #16    C4 #4       4.259   -0.063    0.040   -0.103    0.000  4.095  0.067 
 C13 #16    N1 #5       3.796   -0.057    0.135   -0.192    0.000  4.015  0.066 
 C13 #16    C5 #6       2.823    3.587    5.324   -1.737    0.000  4.193  0.068 
 C13 #16    C7 #9       2.780    4.167    6.081   -1.915    0.000  4.193  0.068 
 C13 #16    C10 #13     3.779   -0.019    0.248   -0.267    0.000  4.193  0.068 
 C14 #17    C2 #2       3.645    0.044    0.382   -0.338    0.233  4.193  0.068 
 C14 #17    C3 #3       3.596    0.079    0.448   -0.369    0.236  4.193  0.068 
 C14 #17    C4 #4       2.831    2.705    4.155   -1.450   -0.944  4.095  0.067 
 C14 #17    C6 #7       2.776    4.225    6.158   -1.933    0.304  4.193  0.068 
 C14 #17    N2 #8       3.705   -0.045    0.169   -0.214    0.946  3.995  0.065 
 C14 #17    C7 #9       4.209   -0.068    0.065   -0.132   -0.287  4.193  0.068 
 C14 #17    C8 #10      3.814   -0.030    0.222   -0.252    0.222  4.193  0.068 
 H1 #18     C3 #3       3.296    0.016    0.139   -0.123   -1.675  3.793  0.025 
 H1 #18     C8 #10      3.812   -0.025    0.023   -0.048   -1.935  3.793  0.025 
 H1 #18     C9 #11      2.659    0.854    1.341   -0.487   -2.758  3.793  0.025 
 H1 #18     C10 #13     3.241    0.032    0.169   -0.137   -2.686  3.793  0.025 
 H1 #18     C13 #16     3.045    0.138    0.342   -0.205    0.000  3.793  0.025 
 H1 #18     C14 #17     2.912    0.279    0.551   -0.273   -0.290  3.793  0.025 
 H2 #19     N3 #12      3.287   -0.010    0.099   -0.109    3.652  3.633  0.028 
 H2 #19     C10 #13     3.289    0.018    0.142   -0.124   -2.647  3.793  0.025 
 H2 #19     H1 #18      2.680   -0.007    0.078   -0.084    2.053  2.970  0.022 
 H3 #20     C1 #1       3.296    0.016    0.139   -0.123   -3.367  3.793  0.025 
 H3 #20     C4 #4       2.954    0.122    0.332   -0.211    5.908  3.633  0.027 
 H3 #20     N3 #12      3.293   -0.011    0.097   -0.108    3.645  3.633  0.028 
 H3 #20     H2 #19      2.712   -0.011    0.067   -0.078    2.029  2.970  0.022 
 H4 #21     C3 #3       2.863    0.352    0.656   -0.304   -0.770  3.793  0.025 
 H4 #21     N3 #12      3.424   -0.024    0.060   -0.084    1.403  3.633  0.028 
 H4 #21     C11 #14     3.339    0.007    0.119   -0.113    0.789  3.793  0.025 
 H4 #21     C14 #17     3.932   -0.023    0.015   -0.039   -0.115  3.793  0.025 
 H4 #21     H3 #20      2.851   -0.020    0.036   -0.056    1.030  2.970  0.022 
 H5 #22     C4 #4       3.874   -0.024    0.012   -0.036    6.030  3.633  0.027 
 H5 #22     N1 #5       2.584    0.570    1.004   -0.435   -8.920  3.489  0.031 
 H5 #22     C12 #15     3.403   -0.005    0.095   -0.100    3.354  3.793  0.025 
 H5 #22     C13 #16     3.910   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H5 #22     C14 #17     3.404   -0.005    0.095   -0.100   -0.249  3.793  0.025 
 H6 #23     N2 #8       2.518    0.699    1.189   -0.489   -9.019  3.450  0.032 
 H6 #23     C7 #9       3.861   -0.024    0.020   -0.044    2.038  3.793  0.025 
 H6 #23     C11 #14     3.391   -0.003    0.099   -0.102    1.943  3.793  0.025 
 H6 #23     C13 #16     3.405   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H6 #23     C14 #17     3.864   -0.024    0.019   -0.044   -0.293  3.793  0.025 
 H6 #23     H5 #22      2.463    0.064    0.210   -0.146    2.230  2.970  0.022 
 H7 #24     C9 #11      3.371    0.000    0.106   -0.106   -1.638  3.793  0.025 
 H7 #24     C12 #15     3.270    0.023    0.153   -0.129    3.488  3.793  0.025 
 H7 #24     C13 #16     3.865   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H8 #25     N2 #8       3.368   -0.031    0.043   -0.075   -6.776  3.450  0.032 
 H8 #25     C12 #15     3.826   -0.024    0.022   -0.046    3.984  3.793  0.025 
 H8 #25     C13 #16     3.442   -0.010    0.083   -0.092    0.000  3.793  0.025 
 H8 #25     H7 #24      2.497    0.046    0.179   -0.133    2.200  2.970  0.022 
 H9 #26     C1 #1       2.608    1.049    1.600   -0.551   -5.651  3.793  0.025 
 H9 #26     C2 #2       3.834   -0.024    0.021   -0.046   -1.924  3.793  0.025 
 H9 #26     C7 #9       3.331    0.008    0.123   -0.115    1.768  3.793  0.025 
 H9 #26     N3 #12      2.937    0.140    0.366   -0.226    5.439  3.633  0.028 
 H9 #26     C12 #15     3.391   -0.003    0.099   -0.102    3.366  3.793  0.025 
 H9 #26     C14 #17     2.873    0.335    0.632   -0.297   -0.294  3.793  0.025 
 H9 #26     H1 #18      1.991    1.193    1.762   -0.569    3.661  2.970  0.022 
 H9 #26     H8 #25      2.438    0.079    0.234   -0.155    2.252  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIGMUE

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    S2 #2        15    S3 #3        15    S4 #4        15
 C1 #5        63    C2 #6        64    C3 #7        64    C4 #8        63
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C10 #14       1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   S2 #2       S      S3 #3       S      S4 #4       S   
 C1 #5       C5A    C2 #6       C5B    C3 #7       C5B    C4 #8       C5A 
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C10 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    S2 #2     -0.460    S3 #3     -0.460    S4 #4     -0.460
 C1 #5     -0.140    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.140
 C5 #9      0.410    C6 #10     0.230    C7 #11     0.230    C8 #12     0.230
 C9 #13     0.230    C10 #14    0.410    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    S4 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     44.82306
 
 Bond Stretching          1.62599
 Angle Bending            6.68709
 Out-of-Plane Bending     0.02110
 Stretch-Bend             0.26785
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           8.28978
     Total Torsion        8.28978
 Nonbonded
     vdW Repulsion       41.12322
     vdW Attraction     -30.52880
     Net vdW             10.59442
 Electrostatic           17.33683
 
     RMS gradient =  2.34E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         44   63     0      1.713    1.717   -0.004     0.005     3.589
 S1 #1      C4 #8         44   63     0      1.713    1.717   -0.004     0.004     3.589
 S2 #2      C5 #9         15    1     0      1.829    1.805    0.024     0.111     2.893
 S2 #2      C6 #10        15    1     0      1.834    1.805    0.029     0.163     2.893
 S3 #3      C7 #11        15    1     0      1.830    1.805    0.025     0.121     2.893
 S3 #3      C8 #12        15    1     0      1.832    1.805    0.027     0.145     2.893
 S4 #4      C9 #13        15    1     0      1.835    1.805    0.030     0.173     2.893
 S4 #4      C10 #14       15    1     0      1.832    1.805    0.027     0.139     2.893
 C1 #5      C2 #6         63   64     0      1.382    1.377    0.005     0.015     7.118
 C1 #5      C5 #9         63    1     0      1.498    1.471    0.027     0.226     4.481
 C2 #6      C3 #7         64   64     0      1.424    1.418    0.006     0.010     4.313
 C2 #6      H1 #15        64    5     0      1.084    1.080    0.004     0.006     5.506
 C3 #7      C4 #8         64   63     0      1.381    1.377    0.004     0.008     7.118
 C3 #7      H2 #16        64    5     0      1.084    1.080    0.004     0.007     5.506
 C4 #8      C10 #14       63    1     0      1.495    1.471    0.024     0.177     4.481
 C5 #9      H3 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #9      H4 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #10     C7 #11         1    1     0      1.530    1.508    0.022     0.148     4.258
 C6 #10     H5 #19         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #10     H6 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #11     H7 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #11     H8 #22         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #12     C9 #13         1    1     0      1.530    1.508    0.022     0.143     4.258
 C8 #12     H9 #23         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C8 #12     H10 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H11 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     H12 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #14    H13 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #14    H14 #28        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.6260


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.173     88.495      3.678      0.567      1.962
 C5   S2 #2      C6     1   15    1    0     101.815     97.335      4.480      0.705      1.654
 C7   S3 #3      C8     1   15    1    0     100.349     97.335      3.014      0.322      1.654
 C9   S4 #4      C10    1   15    1    0     100.828     97.335      3.493      0.432      1.654
 S1   C1 #5      C2    44   63   64    0     110.902    108.480      2.422      0.108      0.853
 S1   C1 #5      C5    44   63    1    0     121.555    122.101     -0.546      0.006      0.902
 C2   C1 #5      C5    64   63    1    0     127.520    131.378     -3.858      0.247      0.737
 C1   C2 #6      C3    63   64   64    0     112.357    108.239      4.118      0.313      0.866
 C1   C2 #6      H1    63   64    5    0     123.516    126.170     -2.654      0.079      0.501
 C3   C2 #6      H1    64   64    5    0     124.025    127.405     -3.380      0.140      0.546
 C2   C3 #7      C4    64   64   63    0     112.035    108.239      3.796      0.266      0.866
 C2   C3 #7      H2    64   64    5    0     124.353    127.405     -3.052      0.114      0.546
 C4   C3 #7      H2    63   64    5    0     123.409    126.170     -2.761      0.085      0.501
 S1   C4 #8      C3    44   63   64    0     111.064    108.480      2.584      0.123      0.853
 S1   C4 #8      C10   44   63    1    0     120.162    122.101     -1.939      0.075      0.902
 C3   C4 #8      C10   64   63    1    0     128.769    131.378     -2.609      0.112      0.737
 S2   C5 #9      C1    15    1   63    0     115.146    110.596      4.550      0.466      1.060
 S2   C5 #9      H3    15    1    5    0     107.808    109.609     -1.801      0.041      0.576
 S2   C5 #9      H4    15    1    5    0     107.267    109.609     -2.342      0.070      0.576
 C1   C5 #9      H3    63    1    5    0     109.576    110.467     -0.891      0.011      0.621
 C1   C5 #9      H4    63    1    5    0     110.020    110.467     -0.447      0.003      0.621
 H3   C5 #9      H4     5    1    5    0     106.659    108.836     -2.177      0.054      0.516
 S2   C6 #10     C7    15    1    1    0     109.561    107.397      2.164      0.075      0.743
 S2   C6 #10     H5    15    1    5    0     110.883    109.609      1.274      0.020      0.576
 S2   C6 #10     H6    15    1    5    0     107.170    109.609     -2.439      0.076      0.576
 C7   C6 #10     H5     1    1    5    0     112.583    110.549      2.034      0.057      0.636
 C7   C6 #10     H6     1    1    5    0     109.603    110.549     -0.946      0.013      0.636
 H5   C6 #10     H6     5    1    5    0     106.861    108.836     -1.975      0.045      0.516
 S3   C7 #11     C6    15    1    1    0     112.482    107.397      5.085      0.406      0.743
 S3   C7 #11     H7    15    1    5    0     106.676    109.609     -2.933      0.111      0.576
 S3   C7 #11     H8    15    1    5    0     108.691    109.609     -0.918      0.011      0.576
 C6   C7 #11     H7     1    1    5    0     109.326    110.549     -1.223      0.021      0.636
 C6   C7 #11     H8     1    1    5    0     112.598    110.549      2.049      0.058      0.636
 H7   C7 #11     H8     5    1    5    0     106.742    108.836     -2.094      0.050      0.516
 S3   C8 #12     C9    15    1    1    0     112.468    107.397      5.071      0.404      0.743
 S3   C8 #12     H9    15    1    5    0     108.528    109.609     -1.081      0.015      0.576
 S3   C8 #12     H10   15    1    5    0     106.428    109.609     -3.181      0.131      0.576
 C9   C8 #12     H9     1    1    5    0     112.700    110.549      2.151      0.064      0.636
 C9   C8 #12     H10    1    1    5    0     109.470    110.549     -1.079      0.016      0.636
 H9   C8 #12     H10    5    1    5    0     106.911    108.836     -1.925      0.042      0.516
 S4   C9 #13     C8    15    1    1    0     111.190    107.397      3.793      0.228      0.743
 S4   C9 #13     H11   15    1    5    0     109.673    109.609      0.064      0.000      0.576
 S4   C9 #13     H12   15    1    5    0     106.543    109.609     -3.066      0.121      0.576
 C8   C9 #13     H11    1    1    5    0     112.819    110.549      2.270      0.071      0.636
 C8   C9 #13     H12    1    1    5    0     109.397    110.549     -1.152      0.019      0.636
 H11  C9 #13     H12    5    1    5    0     106.938    108.836     -1.898      0.041      0.516
 S4   C10 #14    C4    15    1   63    0     112.181    110.596      1.585      0.058      1.060
 S4   C10 #14    H13   15    1    5    0     108.342    109.609     -1.267      0.020      0.576
 S4   C10 #14    H14   15    1    5    0     107.534    109.609     -2.075      0.055      0.576
 C4   C10 #14    H13   63    1    5    0     112.465    110.467      1.998      0.054      0.621
 C4   C10 #14    H14   63    1    5    0     109.170    110.467     -1.297      0.023      0.621
 H13  C10 #14    H14    5    1    5    0     106.901    108.836     -1.935      0.043      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.6871


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.173      3.678     -0.004     -0.023      0.591
 C4   S1 #1      C1    63   44   63    0      92.173      3.678     -0.004     -0.022      0.591
 C5   S2 #2      C6     1   15    1    0     101.815      4.480      0.024      0.033      0.125
 C6   S2 #2      C5     1   15    1    0     101.815      4.480      0.029      0.040      0.125
 C7   S3 #3      C8     1   15    1    0     100.349      3.014      0.025      0.023      0.125
 C8   S3 #3      C7     1   15    1    0     100.349      3.014      0.027      0.026      0.125
 C9   S4 #4      C10    1   15    1    0     100.828      3.493      0.030      0.033      0.125
 C10  S4 #4      C9     1   15    1    0     100.828      3.493      0.027      0.029      0.125
 S1   C1 #5      C2    44   63   64    0     110.902      2.422     -0.004     -0.015      0.581
 C2   C1 #5      S1    64   63   44    0     110.902      2.422      0.005      0.014      0.426
 S1   C1 #5      C5    44   63    1    0     121.555     -0.546     -0.004      0.003      0.500
 C5   C1 #5      S1     1   63   44    0     121.555     -0.546      0.027     -0.011      0.300
 C2   C1 #5      C5    64   63    1    0     127.520     -3.858      0.005     -0.016      0.300
 C5   C1 #5      C2     1   63   64    0     127.520     -3.858      0.027     -0.079      0.300
 C1   C2 #6      C3    63   64   64    0     112.357      4.118      0.005      0.012      0.206
 C3   C2 #6      C1    64   64   63    0     112.357      4.118      0.006      0.002      0.030
 C1   C2 #6      H1    63   64    5    0     123.516     -2.654      0.005     -0.012      0.345
 H1   C2 #6      C1     5   64   63    0     123.516     -2.654      0.004     -0.002      0.086
 C3   C2 #6      H1    64   64    5    0     124.025     -3.380      0.006     -0.018      0.369
 H1   C2 #6      C3     5   64   64    0     124.025     -3.380      0.004     -0.003      0.085
 C2   C3 #7      C4    64   64   63    0     112.035      3.796      0.006      0.002      0.030
 C4   C3 #7      C2    63   64   64    0     112.035      3.796      0.004      0.008      0.206
 C2   C3 #7      H2    64   64    5    0     124.353     -3.052      0.006     -0.016      0.369
 H2   C3 #7      C2     5   64   64    0     124.353     -3.052      0.004     -0.003      0.085
 C4   C3 #7      H2    63   64    5    0     123.409     -2.761      0.004     -0.010      0.345
 H2   C3 #7      C4     5   64   63    0     123.409     -2.761      0.004     -0.003      0.086
 S1   C4 #8      C3    44   63   64    0     111.064      2.584     -0.004     -0.015      0.581
 C3   C4 #8      S1    64   63   44    0     111.064      2.584      0.004      0.011      0.426
 S1   C4 #8      C10   44   63    1    0     120.162     -1.939     -0.004      0.010      0.500
 C10  C4 #8      S1     1   63   44    0     120.162     -1.939      0.024     -0.035      0.300
 C3   C4 #8      C10   64   63    1    0     128.769     -2.609      0.004     -0.008      0.300
 C10  C4 #8      C3     1   63   64    0     128.769     -2.609      0.024     -0.047      0.300
 S2   C5 #9      C1    15    1   63    0     115.146      4.550      0.024      0.135      0.500
 C1   C5 #9      S2    63    1   15    0     115.146      4.550      0.027      0.093      0.300
 S2   C5 #9      H3    15    1    5    0     107.808     -1.801      0.024     -0.027      0.255
 H3   C5 #9      S2     5    1   15    0     107.808     -1.801      0.003      0.000      0.018
 S2   C5 #9      H4    15    1    5    0     107.267     -2.342      0.024     -0.035      0.255
 H4   C5 #9      S2     5    1   15    0     107.267     -2.342      0.003      0.000      0.018
 C1   C5 #9      H3    63    1    5    0     109.576     -0.891      0.027     -0.018      0.300
 H3   C5 #9      C1     5    1   63    0     109.576     -0.891      0.003     -0.001      0.100
 C1   C5 #9      H4    63    1    5    0     110.020     -0.447      0.027     -0.009      0.300
 H4   C5 #9      C1     5    1   63    0     110.020     -0.447      0.003      0.000      0.100
 H3   C5 #9      H4     5    1    5    0     106.659     -2.177      0.003     -0.002      0.115
 H4   C5 #9      H3     5    1    5    0     106.659     -2.177      0.003     -0.002      0.115
 S2   C6 #10     C7    15    1    1    0     109.561      2.164      0.029      0.034      0.217
 C7   C6 #10     S2     1    1   15    0     109.561      2.164      0.022      0.017      0.139
 S2   C6 #10     H5    15    1    5    0     110.883      1.274      0.029      0.023      0.255
 H5   C6 #10     S2     5    1   15    0     110.883      1.274     -0.001      0.000      0.018
 S2   C6 #10     H6    15    1    5    0     107.170     -2.439      0.029     -0.045      0.255
 H6   C6 #10     S2     5    1   15    0     107.170     -2.439      0.003      0.000      0.018
 C7   C6 #10     H5     1    1    5    0     112.583      2.034      0.022      0.026      0.227
 H5   C6 #10     C7     5    1    1    0     112.583      2.034     -0.001      0.000      0.070
 C7   C6 #10     H6     1    1    5    0     109.603     -0.946      0.022     -0.012      0.227
 H6   C6 #10     C7     5    1    1    0     109.603     -0.946      0.003      0.000      0.070
 H5   C6 #10     H6     5    1    5    0     106.861     -1.975     -0.001      0.001      0.115
 H6   C6 #10     H5     5    1    5    0     106.861     -1.975      0.003     -0.002      0.115
 S3   C7 #11     C6    15    1    1    0     112.482      5.085      0.025      0.069      0.217
 C6   C7 #11     S3     1    1   15    0     112.482      5.085      0.022      0.040      0.139
 S3   C7 #11     H7    15    1    5    0     106.676     -2.933      0.025     -0.046      0.255
 H7   C7 #11     S3     5    1   15    0     106.676     -2.933      0.003      0.000      0.018
 S3   C7 #11     H8    15    1    5    0     108.691     -0.918      0.025     -0.015      0.255
 H8   C7 #11     S3     5    1   15    0     108.691     -0.918     -0.001      0.000      0.018
 C6   C7 #11     H7     1    1    5    0     109.326     -1.223      0.022     -0.016      0.227
 H7   C7 #11     C6     5    1    1    0     109.326     -1.223      0.003     -0.001      0.070
 C6   C7 #11     H8     1    1    5    0     112.598      2.049      0.022      0.026      0.227
 H8   C7 #11     C6     5    1    1    0     112.598      2.049     -0.001      0.000      0.070
 H7   C7 #11     H8     5    1    5    0     106.742     -2.094      0.003     -0.002      0.115
 H8   C7 #11     H7     5    1    5    0     106.742     -2.094     -0.001      0.001      0.115
 S3   C8 #12     C9    15    1    1    0     112.468      5.071      0.027      0.075      0.217
 C9   C8 #12     S3     1    1   15    0     112.468      5.071      0.022      0.039      0.139
 S3   C8 #12     H9    15    1    5    0     108.528     -1.081      0.027     -0.019      0.255
 H9   C8 #12     S3     5    1   15    0     108.528     -1.081     -0.002      0.000      0.018
 S3   C8 #12     H10   15    1    5    0     106.428     -3.181      0.027     -0.055      0.255
 H10  C8 #12     S3     5    1   15    0     106.428     -3.181      0.003      0.000      0.018
 C9   C8 #12     H9     1    1    5    0     112.700      2.151      0.022      0.027      0.227
 H9   C8 #12     C9     5    1    1    0     112.700      2.151     -0.002     -0.001      0.070
 C9   C8 #12     H10    1    1    5    0     109.470     -1.079      0.022     -0.014      0.227
 H10  C8 #12     C9     5    1    1    0     109.470     -1.079      0.003     -0.001      0.070
 H9   C8 #12     H10    5    1    5    0     106.911     -1.925     -0.002      0.001      0.115
 H10  C8 #12     H9     5    1    5    0     106.911     -1.925      0.003     -0.002      0.115
 S4   C9 #13     C8    15    1    1    0     111.190      3.793      0.030      0.061      0.217
 C8   C9 #13     S4     1    1   15    0     111.190      3.793      0.022      0.029      0.139
 S4   C9 #13     H11   15    1    5    0     109.673      0.064      0.030      0.001      0.255
 H11  C9 #13     S4     5    1   15    0     109.673      0.064      0.000      0.000      0.018
 S4   C9 #13     H12   15    1    5    0     106.543     -3.066      0.030     -0.058      0.255
 H12  C9 #13     S4     5    1   15    0     106.543     -3.066      0.003      0.000      0.018
 C8   C9 #13     H11    1    1    5    0     112.819      2.270      0.022      0.029      0.227
 H11  C9 #13     C8     5    1    1    0     112.819      2.270      0.000      0.000      0.070
 C8   C9 #13     H12    1    1    5    0     109.397     -1.152      0.022     -0.015      0.227
 H12  C9 #13     C8     5    1    1    0     109.397     -1.152      0.003     -0.001      0.070
 H11  C9 #13     H12    5    1    5    0     106.938     -1.898      0.000      0.000      0.115
 H12  C9 #13     H11    5    1    5    0     106.938     -1.898      0.003     -0.002      0.115
 S4   C10 #14    C4    15    1   63    0     112.181      1.585      0.027      0.053      0.500
 C4   C10 #14    S4    63    1   15    0     112.181      1.585      0.024      0.029      0.300
 S4   C10 #14    H13   15    1    5    0     108.342     -1.267      0.027     -0.022      0.255
 H13  C10 #14    S4     5    1   15    0     108.342     -1.267      0.002      0.000      0.018
 S4   C10 #14    H14   15    1    5    0     107.534     -2.075      0.027     -0.035      0.255
 H14  C10 #14    S4     5    1   15    0     107.534     -2.075      0.003      0.000      0.018
 C4   C10 #14    H13   63    1    5    0     112.465      1.998      0.024      0.036      0.300
 H13  C10 #14    C4     5    1   63    0     112.465      1.998      0.002      0.001      0.100
 C4   C10 #14    H14   63    1    5    0     109.170     -1.297      0.024     -0.023      0.300
 H14  C10 #14    C4     5    1   63    0     109.170     -1.297      0.003     -0.001      0.100
 H13  C10 #14    H14    5    1    5    0     106.901     -1.935      0.002     -0.001      0.115
 H14  C10 #14    H13    5    1    5    0     106.901     -1.935      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2678


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C5 #9         44 63 64  1        -1.391       0.002      0.050
 S1   C1   C5   C2 #6         44 63  1 64         1.525       0.003      0.050
 C2   C1   C5   S1 #1         64 63  1 44        -1.639       0.003      0.050
 C1   C2   C3   H1 #15        63 64 64  5         2.938       0.001      0.006
 C1   C2   H1   C3 #7         63 64  5 64        -3.260       0.001      0.006
 C3   C2   H1   C1 #5         64 64  5 63         3.279       0.001      0.006
 C2   C3   C4   H2 #16        64 64 63  5         4.160       0.002      0.006
 C2   C3   H2   C4 #8         64 64  5 63        -4.672       0.003      0.006
 C4   C3   H2   C2 #6         63 64  5 64         4.621       0.003      0.006
 S1   C4   C3   C10 #14       44 63 64  1         0.633       0.000      0.050
 S1   C4   C10  C3 #7         44 63  1 64        -0.683       0.001      0.050
 C3   C4   C10  S1 #1         64 63  1 44         0.758       0.001      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0211


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C2 #6      C3       44  63  64  64     0      -7.440     0.117   0.000   7.000   0.000
 S1   C1 #5      C2 #6      H1       44  63  64   5     0     176.085     0.033   0.000   7.000   0.000
 S1   C1 #5      C5 #9      S2       44  63   1  15     0      59.294     0.000   0.000   0.000   0.000
 S1   C1 #5      C5 #9      H3       44  63   1   5     0     -62.408     0.000   0.000   0.000   0.000
 S1   C1 #5      C5 #9      H4       44  63   1   5     0    -179.371     0.000   0.000   0.000   0.000
 S1   C4 #8      C3 #7      C2       44  63  64  64     0       8.905     0.168   0.000   7.000   0.000
 S1   C4 #8      C3 #7      H2       44  63  64   5     0    -176.081     0.033   0.000   7.000   0.000
 S1   C4 #8      C10 #14    S4       44  63   1  15     0    -117.831     0.000   0.000   0.000   0.000
 S1   C4 #8      C10 #14    H13      44  63   1   5     0       4.603     0.000   0.000   0.000   0.000
 S1   C4 #8      C10 #14    H14      44  63   1   5     0     123.079     0.000   0.000   0.000   0.000
 S2   C5 #9      C1 #5      C2       15   1  63  64     0    -122.629     0.000   0.000   0.000   0.000
 S2   C6 #10     C7 #11     S3       15   1   1  15     0     171.926     0.001  -0.177   0.000   0.049
 S2   C6 #10     C7 #11     H7       15   1   1   5     0     -69.764     0.225   1.142  -0.644   0.367
 S2   C6 #10     C7 #11     H8       15   1   1   5     0      48.701     0.616   1.142  -0.644   0.367
 S3   C7 #11     C6 #10     H5       15   1   1   5     0      48.043     0.631   1.142  -0.644   0.367
 S3   C7 #11     C6 #10     H6       15   1   1   5     0     -70.745     0.214   1.142  -0.644   0.367
 S3   C8 #12     C9 #13     S4       15   1   1  15     0     179.485     0.000  -0.177   0.000   0.049
 S3   C8 #12     C9 #13     H11      15   1   1   5     0      55.786     0.456   1.142  -0.644   0.367
 S3   C8 #12     C9 #13     H12      15   1   1   5     0     -63.111     0.319   1.142  -0.644   0.367
 S4   C9 #13     C8 #12     H9       15   1   1   5     0      56.409     0.443   1.142  -0.644   0.367
 S4   C9 #13     C8 #12     H10      15   1   1   5     0     -62.428     0.331   1.142  -0.644   0.367
 S4   C10 #14    C4 #8      C3       15   1  63  64     0      63.046     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #8      C3       63  44  63  64     0     -11.226     0.265   0.000   7.000   0.000
 C1   S1 #1      C4 #8      C10      63  44  63   1     0     169.506     0.232   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4       63  64  64  63     0      -0.943     0.002   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H2       63  64  64   5     0    -175.901     0.036   0.000   7.000   0.000
 C1   C5 #9      S2 #2      C6       63   1  15   1     0      46.636     0.047   0.000   0.000   0.400
 C2   C1 #5      S1 #1      C4       64  63  44  63     0      10.655     0.239   0.000   7.000   0.000
 C2   C1 #5      C5 #9      H3       64  63   1   5     0     115.669     0.000   0.000   0.000   0.000
 C2   C1 #5      C5 #9      H4       64  63   1   5     0      -1.294     0.000   0.000   0.000   0.000
 C2   C3 #7      C4 #8      C10      64  64  63   1     0    -171.907     0.139   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C5       64  64  63   1     0     174.314     0.069   0.000   7.000   0.000
 C3   C4 #8      C10 #14    H13      64  63   1   5     0    -174.521     0.000   0.000   0.000   0.000
 C3   C4 #8      C10 #14    H14      64  63   1   5     0     -56.044     0.000   0.000   0.000   0.000
 C4   S1 #1      C1 #5      C5       63  44  63   1     0    -170.977     0.172   0.000   7.000   0.000
 C4   C3 #7      C2 #6      H1       63  64  64   5     0     175.511     0.043   0.000   7.000   0.000
 C4   C10 #14    S4 #4      C9       63   1  15   1     0      61.228     0.000   0.000   0.000   0.400
 C5   S2 #2      C6 #10     C7        1  15   1   1     0    -117.351     0.247  -1.047   0.170   0.398
 C5   S2 #2      C6 #10     H5        1  15   1   5     0       7.522     1.564   1.143  -0.231   0.447
 C5   S2 #2      C6 #10     H6        1  15   1   5     0     123.804     0.537   1.143  -0.231   0.447
 C5   C1 #5      C2 #6      H1        1  63  64   5     0      -2.161     0.010   0.000   7.000   0.000
 C6   S2 #2      C5 #9      H3        1  15   1   5     0     169.290     0.036   1.143  -0.231   0.447
 C6   S2 #2      C5 #9      H4        1  15   1   5     0     -76.181     0.566   1.143  -0.231   0.447
 C6   C7 #11     S3 #3      C8        1   1  15   1     0     -81.439    -0.322  -1.047   0.170   0.398
 C7   S3 #3      C8 #12     C9        1  15   1   1     0     -78.327    -0.382  -1.047   0.170   0.398
 C7   S3 #3      C8 #12     H9        1  15   1   5     0      47.056     0.886   1.143  -0.231   0.447
 C7   S3 #3      C8 #12     H10       1  15   1   5     0     161.806     0.100   1.143  -0.231   0.447
 C8   S3 #3      C7 #11     H7        1  15   1   5     0     158.702     0.134   1.143  -0.231   0.447
 C8   S3 #3      C7 #11     H8        1  15   1   5     0      43.944     0.946   1.143  -0.231   0.447
 C8   C9 #13     S4 #4      C10       1   1  15   1     0    -101.418     0.054  -1.047   0.170   0.398
 C9   S4 #4      C10 #14    H13       1  15   1   5     0     -63.516     0.645   1.143  -0.231   0.447
 C9   S4 #4      C10 #14    H14       1  15   1   5     0    -178.726     0.001   1.143  -0.231   0.447
 C10  S4 #4      C9 #13     H11       1  15   1   5     0      24.055     1.347   1.143  -0.231   0.447
 C10  S4 #4      C9 #13     H12       1  15   1   5     0     139.456     0.380   1.143  -0.231   0.447
 C10  C4 #8      C3 #7      H2        1  63  64   5     0       3.107     0.021   0.000   7.000   0.000
 H1   C2 #6      C3 #7      H2        5  64  64   5     0       0.552     0.001   0.000   7.000   0.000
 H5   C6 #10     C7 #11     H7        5   1   1   5     0     166.354    -0.035   0.284  -1.386   0.314
 H5   C6 #10     C7 #11     H8        5   1   1   5     0     -75.181    -1.070   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H7        5   1   1   5     0      47.566    -0.485   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H8        5   1   1   5     0     166.031    -0.036   0.284  -1.386   0.314
 H9   C8 #12     C9 #13     H11       5   1   1   5     0     -67.290    -0.971   0.284  -1.386   0.314
 H9   C8 #12     C9 #13     H12       5   1   1   5     0     173.814    -0.007   0.284  -1.386   0.314
 H10  C8 #12     C9 #13     H11       5   1   1   5     0     173.873    -0.007   0.284  -1.386   0.314
 H10  C8 #12     C9 #13     H12       5   1   1   5     0      54.976    -0.701   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     8.2898


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    27.931    10.594    41.123   -30.529    17.337     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.530    1.338    3.480   -2.142    2.560  4.369  0.268 
 S3 #3      S1 #1       4.879   -0.196    0.064   -0.260    2.479  4.369  0.268 
 S3 #3      S2 #2       4.440   -0.264    0.218   -0.482   11.736  4.369  0.268 
 S4 #4      S1 #1       4.087   -0.207    0.623   -0.830    2.216  4.369  0.268 
 S4 #4      S3 #3       4.467   -0.262    0.202   -0.464   11.666  4.369  0.268 
 C1 #5      S3 #3       4.892   -0.088    0.024   -0.112    4.328  4.286  0.134 
 C1 #5      S4 #4       4.917   -0.086    0.022   -0.108    4.305  4.286  0.134 
 C2 #6      S2 #2       3.952   -0.084    0.370   -0.454    4.294  4.286  0.134 
 C2 #6      S3 #3       5.165   -0.067    0.011   -0.078    4.393  4.286  0.134 
 C2 #6      S4 #4       4.601   -0.115    0.053   -0.168    4.927  4.286  0.134 
 C3 #7      S2 #2       4.934   -0.085    0.021   -0.106    4.597  4.286  0.134 
 C3 #7      S3 #3       5.168   -0.067    0.011   -0.078    4.391  4.286  0.134 
 C3 #7      S4 #4       3.419    0.833    1.992   -1.159    4.954  4.286  0.134 
 C4 #8      S2 #2       4.792   -0.097    0.031   -0.128    4.416  4.286  0.134 
 C4 #8      S3 #3       4.874   -0.090    0.025   -0.115    4.343  4.286  0.134 
 C5 #9      C3 #7       3.782   -0.047    0.170   -0.216   -3.997  4.075  0.067 
 C5 #9      C4 #8       3.929   -0.063    0.106   -0.169   -3.593  4.075  0.067 
 C6 #10     S1 #1       3.822   -0.066    0.393   -0.460   -1.578  4.180  0.128 
 C6 #10     C1 #5       3.129    0.752    1.490   -0.738   -2.523  4.075  0.067 
 C6 #10     C2 #6       3.806   -0.051    0.157   -0.208   -2.971  4.075  0.067 
 C6 #10     C3 #7       4.549   -0.049    0.016   -0.065   -2.491  4.075  0.067 
 C6 #10     C4 #8       4.517   -0.050    0.017   -0.068   -2.341  4.075  0.067 
 C7 #11     S1 #1       3.832   -0.071    0.381   -0.452   -1.574  4.180  0.128 
 C7 #11     S4 #4       5.005   -0.066    0.012   -0.078   -6.951  4.180  0.128 
 C7 #11     C1 #5       3.810   -0.051    0.155   -0.206   -2.770  4.075  0.067 
 C7 #11     C2 #6       4.526   -0.050    0.017   -0.067   -2.503  4.075  0.067 
 C7 #11     C4 #8       4.447   -0.054    0.021   -0.075   -2.378  4.075  0.067 
 C7 #11     C5 #9       3.880   -0.067    0.082   -0.149    5.975  3.938  0.068 
 C8 #12     S1 #1       4.108   -0.127    0.160   -0.287   -1.470  4.180  0.128 
 C8 #12     S2 #2       4.928   -0.072    0.015   -0.087   -7.058  4.180  0.128 
 C8 #12     C1 #5       4.269   -0.062    0.036   -0.098   -2.476  4.075  0.067 
 C8 #12     C2 #6       4.184   -0.065    0.047   -0.112   -2.706  4.075  0.067 
 C8 #12     C3 #7       3.775   -0.045    0.174   -0.219   -2.995  4.075  0.067 
 C8 #12     C4 #8       3.525    0.055    0.397   -0.342   -2.991  4.075  0.067 
 C8 #12     C6 #10      3.467    0.018    0.328   -0.311    3.746  3.938  0.068 
 C9 #13     S1 #1       3.862   -0.083    0.346   -0.429   -1.562  4.180  0.128 
 C9 #13     C1 #5       4.615   -0.046    0.013   -0.059   -2.292  4.075  0.067 
 C9 #13     C2 #6       4.671   -0.043    0.011   -0.054   -2.426  4.075  0.067 
 C9 #13     C3 #7       3.943   -0.064    0.101   -0.165   -2.869  4.075  0.067 
 C9 #13     C4 #8       3.205    0.523    1.155   -0.631   -2.464  4.075  0.067 
 C9 #13     C6 #10      4.389   -0.050    0.017   -0.067    3.958  3.938  0.068 
 C9 #13     C7 #11      3.427    0.041    0.376   -0.335    3.789  3.938  0.068 
 C10 #14    C1 #5       3.918   -0.062    0.110   -0.172   -3.603  4.075  0.067 
 C10 #14    C2 #6       3.778   -0.046    0.172   -0.218   -4.001  4.075  0.067 
 C10 #14    C8 #12      3.708   -0.056    0.145   -0.201    6.249  3.938  0.068 
 H1 #15     S1 #1       3.603   -0.025    0.132   -0.157   -0.818  3.929  0.044 
 H1 #15     S2 #2       4.332   -0.034    0.012   -0.047   -5.228  3.929  0.044 
 H1 #15     C4 #8       3.352    0.004    0.114   -0.110   -1.537  3.793  0.025 
 H1 #15     C5 #9       2.908    0.140    0.364   -0.224    5.179  3.599  0.028 
 H2 #16     S1 #1       3.604   -0.025    0.131   -0.156   -0.818  3.929  0.044 
 H2 #16     S4 #4       3.410    0.031    0.255   -0.224   -6.621  3.929  0.044 
 H2 #16     C1 #5       3.359    0.003    0.111   -0.109   -1.534  3.793  0.025 
 H2 #16     C10 #14     2.926    0.124    0.339   -0.215    5.146  3.599  0.028 
 H2 #16     H1 #15      2.642    0.000    0.092   -0.092    2.081  2.970  0.022 
 H3 #17     S1 #1       3.070    0.388    0.828   -0.441    0.000  3.929  0.044 
 H3 #17     C2 #6       3.252    0.029    0.162   -0.134    0.000  3.793  0.025 
 H3 #17     C6 #10      3.800   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H4 #18     S1 #1       3.724   -0.039    0.088   -0.126    0.000  3.929  0.044 
 H4 #18     C2 #6       2.716    0.674    1.100   -0.425    0.000  3.793  0.025 
 H4 #18     C6 #10      3.133    0.017    0.155   -0.138    0.000  3.599  0.028 
 H4 #18     H1 #15      2.604    0.008    0.110   -0.102    0.000  2.970  0.022 
 H5 #19     S1 #1       3.613   -0.026    0.128   -0.154    0.000  3.929  0.044 
 H5 #19     S3 #3       2.935    0.730    1.318   -0.588    0.000  3.929  0.044 
 H5 #19     C1 #5       2.662    0.844    1.327   -0.483    0.000  3.793  0.025 
 H5 #19     C2 #6       2.982    0.195    0.429   -0.234    0.000  3.793  0.025 
 H5 #19     C3 #7       3.736   -0.024    0.030   -0.054    0.000  3.793  0.025 
 H5 #19     C4 #8       3.968   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #19     C5 #9       2.715    0.405    0.753   -0.348    0.000  3.599  0.028 
 H5 #19     C8 #12      3.079    0.036    0.191   -0.155    0.000  3.599  0.028 
 H5 #19     H4 #18      2.820   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H6 #20     S3 #3       3.086    0.359    0.785   -0.427    0.000  3.929  0.044 
 H6 #20     C5 #9       3.577   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H7 #21     S2 #2       3.018    0.501    0.994   -0.492    0.000  3.929  0.044 
 H7 #21     C8 #12      3.741   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H7 #21     H5 #19      3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #21     H6 #20      2.410    0.100    0.267   -0.168    0.000  2.970  0.022 
 H8 #22     S1 #1       3.023    0.489    0.976   -0.487    0.000  3.929  0.044 
 H8 #22     S2 #2       2.877    0.939    1.607   -0.668    0.000  3.929  0.044 
 H8 #22     C1 #5       3.437   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H8 #22     C4 #8       3.747   -0.025    0.029   -0.053    0.000  3.793  0.025 
 H8 #22     C5 #9       3.741   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H8 #22     C8 #12      2.816    0.240    0.516   -0.276    0.000  3.599  0.028 
 H8 #22     C9 #13      2.953    0.104    0.307   -0.203    0.000  3.599  0.028 
 H8 #22     H5 #19      2.670   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H8 #22     H6 #20      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #23     S1 #1       3.502   -0.002    0.186   -0.188    0.000  3.929  0.044 
 H9 #23     S2 #2       4.366   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H9 #23     S4 #4       2.978    0.602    1.138   -0.536    0.000  3.929  0.044 
 H9 #23     C1 #5       3.359    0.003    0.111   -0.109    0.000  3.793  0.025 
 H9 #23     C2 #6       3.139    0.076    0.244   -0.168    0.000  3.793  0.025 
 H9 #23     C3 #7       2.876    0.331    0.627   -0.295    0.000  3.793  0.025 
 H9 #23     C4 #8       2.898    0.297    0.578   -0.281    0.000  3.793  0.025 
 H9 #23     C6 #10      3.020    0.063    0.238   -0.176    0.000  3.599  0.028 
 H9 #23     C7 #11      2.839    0.211    0.472   -0.262    0.000  3.599  0.028 
 H9 #23     C10 #14     3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H9 #23     H5 #19      2.363    0.141    0.332   -0.190    0.000  2.970  0.022 
 H9 #23     H8 #22      2.833   -0.020    0.039   -0.059    0.000  2.970  0.022 
 H10 #24    S4 #4       2.984    0.586    1.115   -0.529    0.000  3.929  0.044 
 H10 #24    C7 #11      3.748   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H11 #25    S1 #1       3.221    0.168    0.492   -0.324    0.000  3.929  0.044 
 H11 #25    S3 #3       3.001    0.541    1.050   -0.510    0.000  3.929  0.044 
 H11 #25    C3 #7       4.002   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H11 #25    C4 #8       3.005    0.172    0.395   -0.223    0.000  3.793  0.025 
 H11 #25    C7 #11      3.049    0.048    0.213   -0.165    0.000  3.599  0.028 
 H11 #25    C10 #14     2.720    0.394    0.738   -0.344    0.000  3.599  0.028 
 H11 #25    H8 #22      2.290    0.229    0.462   -0.233    0.000  2.970  0.022 
 H11 #25    H9 #23      2.624    0.004    0.100   -0.097    0.000  2.970  0.022 
 H11 #25    H10 #24     3.087   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H12 #26    S3 #3       3.014    0.510    1.007   -0.497    0.000  3.929  0.044 
 H12 #26    C10 #14     3.663   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H12 #26    H9 #23      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H12 #26    H10 #24     2.453    0.070    0.219   -0.150    0.000  2.970  0.022 
 H13 #27    S1 #1       2.815    1.214    1.981   -0.768    0.000  3.929  0.044 
 H13 #27    C3 #7       3.474   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H13 #27    C9 #13      3.002    0.072    0.255   -0.183    0.000  3.599  0.028 
 H13 #27    H11 #25     2.561    0.020    0.133   -0.113    0.000  2.970  0.022 
 H14 #28    S1 #1       3.509   -0.004    0.182   -0.186    0.000  3.929  0.044 
 H14 #28    C3 #7       2.895    0.302    0.585   -0.283    0.000  3.793  0.025 
 H14 #28    C9 #13      3.793   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H14 #28    H2 #16      2.950   -0.022    0.024   -0.045    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIHZEC

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
  SUBRING           2 IS A 3-MEMBERED RING
  SUBRING           3 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    O3 #3         6    O4 #4         7
 O5 #5         6    C1 #6        22    C2 #7        22    C3 #8        22
 C4 #9        22    C5 #10        3    C6 #11        3    C7 #12        1
 C8 #13        3    C9 #14        1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       O=CO   O3 #3       OC=O   O4 #4       O=CO
 O5 #5       OC=O   C1 #6       CR3R   C2 #7       CR3R   C3 #8       CR3R
 C4 #9       CR3R   C5 #10      C=OR   C6 #11      COO    C7 #12      CR  
 C8 #13      COO    C9 #14      CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    O3 #3     -0.430    O4 #4     -0.570
 O5 #5     -0.430    C1 #6      0.000    C2 #7      0.000    C3 #8     -0.100
 C4 #9     -0.100    C5 #10     0.570    C6 #11     0.720    C7 #12     0.280
 C8 #13     0.720    C9 #14     0.280    H1 #15     0.100    H2 #16     0.100
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.85082
 
 Bond Stretching          1.18632
 Angle Bending           52.31717
 Out-of-Plane Bending     0.01370
 Stretch-Bend            -2.10216
 Bond Torsion
     Rotatable Bonds      3.31912
     Ring Bonds           6.79733
     Total Torsion       10.11645
 Nonbonded
     vdW Repulsion       26.61096
     vdW Attraction     -17.74520
     Net vdW              8.86577
 Electrostatic          -51.54643
 
     RMS gradient =  8.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C5 #10         7    3     0      1.209    1.222   -0.013     0.162    12.950
 O2 #2      C6 #11         7    3     0      1.220    1.222   -0.002     0.003    12.950
 O3 #3      C6 #11         6    3     0      1.358    1.355    0.003     0.005     5.801
 O3 #3      C7 #12         6    1     0      1.428    1.418    0.010     0.037     5.047
 O4 #4      C8 #13         7    3     0      1.220    1.222   -0.002     0.003    12.950
 O5 #5      C8 #13         6    3     0      1.357    1.355    0.002     0.002     5.801
 O5 #5      C9 #14         6    1     0      1.428    1.418    0.010     0.035     5.047
 C1 #6      C2 #7         22   22     0      1.516    1.499    0.017     0.082     3.969
 C1 #6      C3 #8         22   22     0      1.483    1.499   -0.016     0.071     3.969
 C1 #6      C4 #9         22   22     0      1.483    1.499   -0.016     0.078     3.969
 C1 #6      C6 #11        22    3     0      1.447    1.465   -0.018     0.112     4.593
 C2 #7      C3 #8         22   22     0      1.482    1.499   -0.017     0.084     3.969
 C2 #7      C4 #9         22   22     0      1.483    1.499   -0.016     0.079     3.969
 C2 #7      C8 #13        22    3     0      1.446    1.465   -0.019     0.125     4.593
 C3 #8      C5 #10        22    3     0      1.465    1.465    0.000     0.000     4.593
 C3 #8      H1 #15        22    5     0      1.062    1.082   -0.020     0.149     5.191
 C4 #9      C5 #10        22    3     0      1.466    1.465    0.001     0.000     4.593
 C4 #9      H2 #16        22    5     0      1.062    1.082   -0.020     0.155     5.191
 C7 #12     H3 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #12     H4 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #12     H5 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #14     H6 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #14     H7 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     H8 #22         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.1863


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C6   O3 #3      C7     3    6    1    0     113.719    108.055      5.664      0.624      0.923
 C8   O5 #5      C9     3    6    1    0     113.808    108.055      5.753      0.643      0.923
 C2   C1 #6      C3    22   22   22    3      59.211     60.000     -0.789      0.002      0.171
 C2   C1 #6      C4    22   22   22    3      59.246     60.000     -0.754      0.002      0.171
 C2   C1 #6      C6    22   22    3    0     117.289    119.252     -1.963      0.074      0.861
 C3   C1 #6      C4    22   22   22    4      84.079     91.653     -7.574      1.622      1.225
 C3   C1 #6      C6    22   22    3    0     134.588    119.252     15.336      3.964      0.861
 C4   C1 #6      C6    22   22    3    0     136.372    119.252     17.120      4.871      0.861
 C1   C2 #7      C3    22   22   22    3      59.292     60.000     -0.708      0.002      0.171
 C1   C2 #7      C4    22   22   22    3      59.250     60.000     -0.750      0.002      0.171
 C1   C2 #7      C8    22   22    3    0     117.232    119.252     -2.020      0.078      0.861
 C3   C2 #7      C4    22   22   22    4      84.125     91.653     -7.528      1.602      1.225
 C3   C2 #7      C8    22   22    3    0     135.254    119.252     16.002      4.293      0.861
 C4   C2 #7      C8    22   22    3    0     135.658    119.252     16.406      4.499      0.861
 C1   C3 #8      C2    22   22   22    3      61.498     60.000      1.498      0.008      0.171
 C1   C3 #8      C5    22   22    3    4      86.672     93.287     -6.615      1.200      1.196
 C1   C3 #8      H1    22   22    5    0     129.631    117.875     11.756      1.621      0.583
 C2   C3 #8      C5    22   22    3    4      86.718     93.287     -6.569      1.183      1.196
 C2   C3 #8      H1    22   22    5    0     130.271    117.875     12.396      1.794      0.583
 C5   C3 #8      H1     3   22    5    0     135.497    116.738     18.759      3.747      0.559
 C1   C4 #9      C2    22   22   22    3      61.504     60.000      1.504      0.008      0.171
 C1   C4 #9      C5    22   22    3    4      86.664     93.287     -6.623      1.203      1.196
 C1   C4 #9      H2    22   22    5    0     130.250    117.875     12.375      1.788      0.583
 C2   C4 #9      C5    22   22    3    4      86.666     93.287     -6.621      1.202      1.196
 C2   C4 #9      H2    22   22    5    0     130.105    117.875     12.230      1.749      0.583
 C5   C4 #9      H2     3   22    5    0     135.228    116.738     18.490      3.649      0.559
 O1   C5 #10     C3     7    3   22    0     137.522    121.851     15.671      5.241      1.093
 O1   C5 #10     C4     7    3   22    0     137.153    121.851     15.302      5.011      1.093
 C3   C5 #10     C4    22    3   22    4      85.322     83.915      1.407      0.064      1.496
 O2   C6 #11     O3     7    3    6    0     126.236    124.425      1.811      0.082      1.155
 O2   C6 #11     C1     7    3   22    0     121.867    121.851      0.016      0.000      1.093
 O3   C6 #11     C1     6    3   22    0     111.886    110.826      1.060      0.031      1.276
 O3   C7 #12     H3     6    1    5    0     108.026    108.577     -0.551      0.005      0.781
 O3   C7 #12     H4     6    1    5    0     110.508    108.577      1.931      0.063      0.781
 O3   C7 #12     H5     6    1    5    0     110.486    108.577      1.909      0.062      0.781
 H3   C7 #12     H4     5    1    5    0     108.480    108.836     -0.356      0.001      0.516
 H3   C7 #12     H5     5    1    5    0     108.427    108.836     -0.409      0.002      0.516
 H4   C7 #12     H5     5    1    5    0     110.823    108.836      1.987      0.044      0.516
 O4   C8 #13     O5     7    3    6    0     126.317    124.425      1.892      0.089      1.155
 O4   C8 #13     C2     7    3   22    0     122.204    121.851      0.353      0.003      1.093
 O5   C8 #13     C2     6    3   22    0     111.477    110.826      0.651      0.012      1.276
 O5   C9 #14     H6     6    1    5    0     110.516    108.577      1.939      0.064      0.781
 O5   C9 #14     H7     6    1    5    0     108.049    108.577     -0.528      0.005      0.781
 O5   C9 #14     H8     6    1    5    0     110.467    108.577      1.890      0.060      0.781
 H6   C9 #14     H7     5    1    5    0     108.476    108.836     -0.360      0.001      0.516
 H6   C9 #14     H8     5    1    5    0     110.799    108.836      1.963      0.043      0.516
 H7   C9 #14     H8     5    1    5    0     108.443    108.836     -0.393      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =    52.3172


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C6   O3 #3      C7     3    6    1    0     113.719      5.664      0.003      0.012      0.252
 C7   O3 #3      C6     1    6    3    0     113.719      5.664      0.010     -0.022     -0.153
 C8   O5 #5      C9     3    6    1    0     113.808      5.753      0.002      0.008      0.252
 C9   O5 #5      C8     1    6    3    0     113.808      5.753      0.010     -0.022     -0.153
 C2   C1 #6      C6    22   22    3    0     117.289     -1.963      0.017     -0.026      0.300
 C6   C1 #6      C2     3   22   22    0     117.289     -1.963     -0.018      0.027      0.300
 C3   C1 #6      C4    22   22   22    4      84.079     -7.574     -0.016      0.089      0.300
 C4   C1 #6      C3    22   22   22    4      84.079     -7.574     -0.016      0.093      0.300
 C3   C1 #6      C6    22   22    3    0     134.588     15.336     -0.016     -0.180      0.300
 C6   C1 #6      C3     3   22   22    0     134.588     15.336     -0.018     -0.209      0.300
 C4   C1 #6      C6    22   22    3    0     136.372     17.120     -0.016     -0.210      0.300
 C6   C1 #6      C4     3   22   22    0     136.372     17.120     -0.018     -0.233      0.300
 C1   C2 #7      C8    22   22    3    0     117.232     -2.020      0.017     -0.026      0.300
 C8   C2 #7      C1     3   22   22    0     117.232     -2.020     -0.019      0.029      0.300
 C3   C2 #7      C4    22   22   22    4      84.125     -7.528     -0.017      0.095      0.300
 C4   C2 #7      C3    22   22   22    4      84.125     -7.528     -0.016      0.093      0.300
 C3   C2 #7      C8    22   22    3    0     135.254     16.002     -0.017     -0.203      0.300
 C8   C2 #7      C3     3   22   22    0     135.254     16.002     -0.019     -0.230      0.300
 C4   C2 #7      C8    22   22    3    0     135.658     16.406     -0.016     -0.202      0.300
 C8   C2 #7      C4     3   22   22    0     135.658     16.406     -0.019     -0.236      0.300
 C1   C3 #8      C5    22   22    3    4      86.672     -6.615     -0.016      0.078      0.300
 C5   C3 #8      C1     3   22   22    4      86.672     -6.615      0.000      0.000      0.300
 C1   C3 #8      H1    22   22    5    0     129.631     11.756     -0.016     -0.050      0.108
 H1   C3 #8      C1     5   22   22    0     129.631     11.756     -0.020     -0.105      0.181
 C2   C3 #8      C5    22   22    3    4      86.718     -6.569     -0.017      0.083      0.300
 C5   C3 #8      C2     3   22   22    4      86.718     -6.569      0.000      0.000      0.300
 C2   C3 #8      H1    22   22    5    0     130.271     12.396     -0.017     -0.057      0.108
 H1   C3 #8      C2     5   22   22    0     130.271     12.396     -0.020     -0.110      0.181
 C5   C3 #8      H1     3   22    5    0     135.497     18.759      0.000      0.001      0.300
 H1   C3 #8      C5     5   22    3    0     135.497     18.759     -0.020     -0.092      0.100
 C1   C4 #9      C5    22   22    3    4      86.664     -6.623     -0.016      0.081      0.300
 C5   C4 #9      C1     3   22   22    4      86.664     -6.623      0.001     -0.005      0.300
 C1   C4 #9      H2    22   22    5    0     130.250     12.375     -0.016     -0.055      0.108
 H2   C4 #9      C1     5   22   22    0     130.250     12.375     -0.020     -0.113      0.181
 C2   C4 #9      C5    22   22    3    4      86.666     -6.621     -0.016      0.082      0.300
 C5   C4 #9      C2     3   22   22    4      86.666     -6.621      0.001     -0.005      0.300
 C2   C4 #9      H2    22   22    5    0     130.105     12.230     -0.016     -0.054      0.108
 H2   C4 #9      C2     5   22   22    0     130.105     12.230     -0.020     -0.111      0.181
 C5   C4 #9      H2     3   22    5    0     135.228     18.490      0.001      0.014      0.300
 H2   C4 #9      C5     5   22    3    0     135.228     18.490     -0.020     -0.093      0.100
 O1   C5 #10     C3     7    3   22    0     137.522     15.671     -0.013     -0.154      0.300
 C3   C5 #10     O1    22    3    7    0     137.522     15.671      0.000      0.001      0.300
 O1   C5 #10     C4     7    3   22    0     137.153     15.302     -0.013     -0.150      0.300
 C4   C5 #10     O1    22    3    7    0     137.153     15.302      0.001      0.012      0.300
 C3   C5 #10     C4    22    3   22    4      85.322      1.407      0.000      0.000      0.300
 C4   C5 #10     C3    22    3   22    4      85.322      1.407      0.001      0.001      0.300
 O2   C6 #11     O3     7    3    6    0     126.236      1.811     -0.002     -0.004      0.578
 O3   C6 #11     O2     6    3    7    0     126.236      1.811      0.003      0.007      0.494
 O2   C6 #11     C1     7    3   22    0     121.867      0.016     -0.002      0.000      0.300
 C1   C6 #11     O2    22    3    7    0     121.867      0.016     -0.018      0.000      0.300
 O3   C6 #11     C1     6    3   22    0     111.886      1.060      0.003      0.003      0.300
 C1   C6 #11     O3    22    3    6    0     111.886      1.060     -0.018     -0.014      0.300
 O3   C7 #12     H3     6    1    5    0     108.026     -0.551      0.010     -0.006      0.436
 H3   C7 #12     O3     5    1    6    0     108.026     -0.551      0.000      0.000      0.013
 O3   C7 #12     H4     6    1    5    0     110.508      1.931      0.010      0.022      0.436
 H4   C7 #12     O3     5    1    6    0     110.508      1.931      0.001      0.000      0.013
 O3   C7 #12     H5     6    1    5    0     110.486      1.909      0.010      0.021      0.436
 H5   C7 #12     O3     5    1    6    0     110.486      1.909      0.002      0.000      0.013
 H3   C7 #12     H4     5    1    5    0     108.480     -0.356      0.000      0.000      0.115
 H4   C7 #12     H3     5    1    5    0     108.480     -0.356      0.001      0.000      0.115
 H3   C7 #12     H5     5    1    5    0     108.427     -0.409      0.000      0.000      0.115
 H5   C7 #12     H3     5    1    5    0     108.427     -0.409      0.002      0.000      0.115
 H4   C7 #12     H5     5    1    5    0     110.823      1.987      0.001      0.001      0.115
 H5   C7 #12     H4     5    1    5    0     110.823      1.987      0.002      0.001      0.115
 O4   C8 #13     O5     7    3    6    0     126.317      1.892     -0.002     -0.005      0.578
 O5   C8 #13     O4     6    3    7    0     126.317      1.892      0.002      0.005      0.494
 O4   C8 #13     C2     7    3   22    0     122.204      0.353     -0.002      0.000      0.300
 C2   C8 #13     O4    22    3    7    0     122.204      0.353     -0.019     -0.005      0.300
 O5   C8 #13     C2     6    3   22    0     111.477      0.651      0.002      0.001      0.300
 C2   C8 #13     O5    22    3    6    0     111.477      0.651     -0.019     -0.009      0.300
 O5   C9 #14     H6     6    1    5    0     110.516      1.939      0.010      0.021      0.436
 H6   C9 #14     O5     5    1    6    0     110.516      1.939      0.001      0.000      0.013
 O5   C9 #14     H7     6    1    5    0     108.049     -0.528      0.010     -0.006      0.436
 H7   C9 #14     O5     5    1    6    0     108.049     -0.528      0.000      0.000      0.013
 O5   C9 #14     H8     6    1    5    0     110.467      1.890      0.010      0.021      0.436
 H8   C9 #14     O5     5    1    6    0     110.467      1.890      0.002      0.000      0.013
 H6   C9 #14     H7     5    1    5    0     108.476     -0.360      0.001      0.000      0.115
 H7   C9 #14     H6     5    1    5    0     108.476     -0.360      0.000      0.000      0.115
 H6   C9 #14     H8     5    1    5    0     110.799      1.963      0.001      0.001      0.115
 H8   C9 #14     H6     5    1    5    0     110.799      1.963      0.002      0.001      0.115
 H7   C9 #14     H8     5    1    5    0     108.443     -0.393      0.000      0.000      0.115
 H8   C9 #14     H7     5    1    5    0     108.443     -0.393      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.1022


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C5   C3   C4 #9          7  3 22 22        -0.596       0.001      0.130
 O1   C5   C4   C3 #8          7  3 22 22         0.592       0.001      0.130
 C3   C5   C4   O1 #1         22  3 22  7        -0.404       0.000      0.130
 O2   C6   O3   C1 #6          7  3  6 22         1.108       0.004      0.130
 O2   C6   C1   O3 #3          7  3 22  6        -1.053       0.003      0.130
 O3   C6   C1   O2 #2          6  3 22  7         0.964       0.003      0.130
 O4   C8   O5   C2 #7          7  3  6 22        -0.504       0.001      0.130
 O4   C8   C2   O5 #5          7  3 22  6         0.480       0.001      0.130
 O5   C8   C2   O4 #4          6  3 22  7        -0.436       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0137


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C5 #10     C3 #8      C1        7   3  22  22     0    -149.756     0.304   0.000   0.400   0.400
 O1   C5 #10     C3 #8      C2        7   3  22  22     0     148.633     0.323   0.000   0.400   0.400
 O1   C5 #10     C3 #8      H1        7   3  22   5     0      -1.288     0.400   0.000   0.400   0.400
 O1   C5 #10     C4 #9      C1        7   3  22  22     0     149.734     0.304   0.000   0.400   0.400
 O1   C5 #10     C4 #9      C2        7   3  22  22     0    -148.646     0.322   0.000   0.400   0.400
 O1   C5 #10     C4 #9      H2        7   3  22   5     0       0.393     0.400   0.000   0.400   0.400
 O2   C6 #11     O3 #3      C7        7   3   6   1     0       1.381    -0.248   0.682   7.184  -0.935
 O2   C6 #11     C1 #6      C2        7   3  22  22     0    -104.267     0.712   0.000   0.400   0.400
 O2   C6 #11     C1 #6      C3        7   3  22  22     0     -31.739     0.293   0.000   0.400   0.400
 O2   C6 #11     C1 #6      C4        7   3  22  22     0    -177.246     0.003   0.000   0.400   0.400
 O3   C6 #11     C1 #6      C2        6   3  22  22     0      76.868     0.000   0.000   0.000   0.000
 O3   C6 #11     C1 #6      C3        6   3  22  22     0     149.396     0.000   0.000   0.000   0.000
 O3   C6 #11     C1 #6      C4        6   3  22  22     0       3.889     0.000   0.000   0.000   0.000
 O4   C8 #13     O5 #5      C9        7   3   6   1     0      -0.813    -0.251   0.682   7.184  -0.935
 O4   C8 #13     C2 #7      C1        7   3  22  22     0      81.768     0.508   0.000   0.400   0.400
 O4   C8 #13     C2 #7      C3        7   3  22  22     0       9.024     0.388   0.000   0.400   0.400
 O4   C8 #13     C2 #7      C4        7   3  22  22     0     154.543     0.227   0.000   0.400   0.400
 O5   C8 #13     C2 #7      C1        6   3  22  22     0     -98.747     0.000   0.000   0.000   0.000
 O5   C8 #13     C2 #7      C3        6   3  22  22     0    -171.492     0.000   0.000   0.000   0.000
 O5   C8 #13     C2 #7      C4        6   3  22  22     0     -25.972     0.000   0.000   0.000   0.000
 C1   C2 #7      C3 #8      C5       22  22  22   3     0      87.993     0.106   0.000   0.000   0.236
 C1   C2 #7      C3 #8      H1       22  22  22   5     0    -119.422     0.236   0.000   0.000   0.236
 C1   C2 #7      C4 #9      C5       22  22  22   3     0     -88.011     0.106   0.000   0.000   0.236
 C1   C2 #7      C4 #9      H2       22  22  22   5     0     120.265     0.236   0.000   0.000   0.236
 C1   C3 #8      C2 #7      C4       22  22  22  22     0     -57.541     0.001   0.000   0.000   0.236
 C1   C3 #8      C2 #7      C8       22  22  22   3     0      99.020     0.172   0.000   0.000   0.236
 C1   C3 #8      C5 #10     C4       22  22   3  22     4      30.842     0.000   0.000   0.000   0.000
 C1   C4 #9      C2 #7      C3       22  22  22  22     0      57.579     0.001   0.000   0.000   0.236
 C1   C4 #9      C2 #7      C8       22  22  22   3     0     -98.802     0.170   0.000   0.000   0.236
 C1   C4 #9      C5 #10     C3       22  22   3  22     4     -30.860     0.000   0.000   0.000   0.000
 C1   C6 #11     O3 #3      C7       22   3   6   1     0    -179.814     0.000   0.000   5.500   0.000
 C2   C1 #6      C3 #8      C5       22  22  22   3     0     -88.070     0.106   0.000   0.000   0.236
 C2   C1 #6      C3 #8      H1       22  22  22   5     0     120.354     0.236   0.000   0.000   0.236
 C2   C1 #6      C4 #9      C5       22  22  22   3     0      88.015     0.106   0.000   0.000   0.236
 C2   C1 #6      C4 #9      H2       22  22  22   5     0    -120.054     0.236   0.000   0.000   0.236
 C2   C3 #8      C1 #6      C4       22  22  22  22     0      57.544     0.001   0.000   0.000   0.236
 C2   C3 #8      C1 #6      C6       22  22  22   3     0     -99.326     0.173   0.000   0.000   0.236
 C2   C3 #8      C5 #10     C4       22  22   3  22     4     -30.769     0.000   0.000   0.000   0.000
 C2   C4 #9      C1 #6      C3       22  22  22  22     0     -57.511     0.001   0.000   0.000   0.236
 C2   C4 #9      C1 #6      C6       22  22  22   3     0      98.568     0.169   0.000   0.000   0.236
 C2   C4 #9      C5 #10     C3       22  22   3  22     4      30.761     0.000   0.000   0.000   0.000
 C2   C8 #13     O5 #5      C9       22   3   6   1     0     179.729     0.000   0.000   5.500   0.000
 C3   C1 #6      C2 #7      C4       22  22  22  22     0     102.406     0.189   0.000   0.000   0.236
 C3   C1 #6      C2 #7      C8       22  22  22   3     0    -128.562     0.224   0.000   0.000   0.236
 C3   C1 #6      C4 #9      C5       22  22  22   3     4      30.504     0.115   0.000   0.000   0.236
 C3   C1 #6      C4 #9      H2       22  22  22   5     0    -177.566     0.001   0.000   0.000   0.236
 C3   C2 #7      C1 #6      C4       22  22  22  22     0    -102.406     0.189   0.000   0.000   0.236
 C3   C2 #7      C1 #6      C6       22  22  22   3     0     127.743     0.226   0.000   0.000   0.236
 C3   C2 #7      C4 #9      C5       22  22  22   3     4     -30.432     0.115   0.000   0.000   0.236
 C3   C2 #7      C4 #9      H2       22  22  22   5     0     177.844     0.001   0.000   0.000   0.236
 C3   C5 #10     C4 #9      H2       22   3  22   5     0     179.799     0.000   0.000   0.000   0.000
 C4   C1 #6      C2 #7      C8       22  22  22   3     0     129.032     0.223   0.000   0.000   0.236
 C4   C1 #6      C3 #8      C5       22  22  22   3     4     -30.526     0.115   0.000   0.000   0.236
 C4   C1 #6      C3 #8      H1       22  22  22   5     0     177.898     0.001   0.000   0.000   0.236
 C4   C2 #7      C1 #6      C6       22  22  22   3     0    -129.851     0.221   0.000   0.000   0.236
 C4   C2 #7      C3 #8      C5       22  22  22   3     4      30.452     0.115   0.000   0.000   0.236
 C4   C2 #7      C3 #8      H1       22  22  22   5     0    -176.963     0.001   0.000   0.000   0.236
 C4   C5 #10     C3 #8      H1       22   3  22   5     0     179.310     0.000   0.000   0.000   0.000
 C5   C3 #8      C1 #6      C6        3  22  22   3     0     172.605     0.009   0.000   0.000   0.236
 C5   C3 #8      C2 #7      C8        3  22  22   3     0    -172.987     0.008   0.000   0.000   0.236
 C5   C4 #9      C1 #6      C6        3  22  22   3     0    -173.417     0.007   0.000   0.000   0.236
 C5   C4 #9      C2 #7      C8        3  22  22   3     0     173.187     0.007   0.000   0.000   0.236
 C6   O3 #3      C7 #12     H3        3   6   1   5     0     179.406     0.000   0.572   0.000  -0.304
 C6   O3 #3      C7 #12     H4        3   6   1   5     0     -62.065     0.419   0.572   0.000  -0.304
 C6   O3 #3      C7 #12     H5        3   6   1   5     0      60.953     0.425   0.572   0.000  -0.304
 C6   C1 #6      C2 #7      C8        3  22  22   3     0      -0.820     0.236   0.000   0.000   0.236
 C6   C1 #6      C3 #8      H1        3  22  22   5     0      21.028     0.171   0.000   0.000   0.236
 C6   C1 #6      C4 #9      H2        3  22  22   5     0     -21.486     0.169   0.000   0.000   0.236
 C8   O5 #5      C9 #14     H6        3   6   1   5     0      61.730     0.421   0.572   0.000  -0.304
 C8   O5 #5      C9 #14     H7        3   6   1   5     0    -179.726     0.000   0.572   0.000  -0.304
 C8   O5 #5      C9 #14     H8        3   6   1   5     0     -61.250     0.423   0.572   0.000  -0.304
 C8   C2 #7      C3 #8      H1        3  22  22   5     0     -20.402     0.175   0.000   0.000   0.236
 C8   C2 #7      C4 #9      H2        3  22  22   5     0      21.462     0.169   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    10.1165


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -39.362     8.866    26.611   -17.745   -51.546     3.319

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O4 #4      O2 #2       3.536   -0.076    0.065   -0.141   30.089  3.493  0.076 
 O4 #4      O3 #3       3.722   -0.069    0.038   -0.107   21.578  3.526  0.076 
 O5 #5      O3 #3       3.227   -0.030    0.259   -0.289   18.738  3.558  0.076 
 C1 #6      O1 #1       3.179    0.135    0.537   -0.402    0.000  3.776  0.066 
 C1 #6      O4 #4       3.205    0.107    0.489   -0.382    0.000  3.776  0.066 
 C1 #6      O5 #5       3.299    0.046    0.383   -0.337    0.000  3.799  0.067 
 C2 #7      O1 #1       3.175    0.139    0.544   -0.405    0.000  3.776  0.066 
 C2 #7      O2 #2       3.368   -0.004    0.272   -0.277    0.000  3.776  0.066 
 C2 #7      O3 #3       3.106    0.267    0.764   -0.497    0.000  3.799  0.067 
 C3 #8      O2 #2       3.184    0.128    0.526   -0.398    4.389  3.776  0.066 
 C3 #8      O3 #3       3.737   -0.067    0.083   -0.150    2.828  3.799  0.067 
 C3 #8      O4 #4       3.153    0.165    0.589   -0.424    4.432  3.776  0.066 
 C3 #8      O5 #5       3.777   -0.067    0.072   -0.140    2.799  3.799  0.067 
 C4 #9      O2 #2       3.775   -0.066    0.066   -0.131    3.711  3.776  0.066 
 C4 #9      O3 #3       3.037    0.405    0.979   -0.574    3.469  3.799  0.067 
 C4 #9      O4 #4       3.747   -0.066    0.073   -0.138    3.739  3.776  0.066 
 C4 #9      O5 #5       3.055    0.364    0.917   -0.552    3.449  3.799  0.067 
 C5 #10     O2 #2       4.219   -0.048    0.015   -0.063  -25.272  3.776  0.066 
 C5 #10     O3 #3       4.191   -0.052    0.019   -0.071  -19.193  3.799  0.067 
 C5 #10     O4 #4       4.247   -0.046    0.014   -0.061  -25.106  3.776  0.066 
 C5 #10     O5 #5       4.153   -0.054    0.021   -0.075  -19.367  3.799  0.067 
 C6 #11     O4 #4       3.236    0.079    0.438   -0.359  -41.480  3.776  0.066 
 C6 #11     O5 #5       3.496   -0.040    0.190   -0.231  -28.991  3.799  0.067 
 C6 #11     C5 #10      3.467    0.042    0.377   -0.335   29.064  3.984  0.068 
 C7 #12     O2 #2       2.674    1.899    3.077   -1.178  -14.593  3.747  0.067 
 C7 #12     O5 #5       4.148   -0.053    0.020   -0.073   -9.525  3.771  0.068 
 C7 #12     C1 #6       3.624   -0.036    0.206   -0.242    0.000  3.961  0.068 
 C7 #12     C2 #7       4.396   -0.051    0.017   -0.068    0.000  3.961  0.068 
 C7 #12     C4 #9       4.464   -0.048    0.014   -0.062   -2.060  3.961  0.068 
 C8 #13     O2 #2       3.545   -0.053    0.145   -0.198  -37.908  3.776  0.066 
 C8 #13     O3 #3       3.122    0.241    0.722   -0.481  -32.412  3.799  0.067 
 C8 #13     C5 #10      3.466    0.042    0.378   -0.336   29.071  3.984  0.068 
 C8 #13     C6 #11      2.841    1.949    3.153   -1.204   44.654  3.984  0.068 
 C8 #13     C7 #12      4.122   -0.064    0.041   -0.104   16.046  3.961  0.068 
 C9 #14     O3 #3       4.006   -0.060    0.031   -0.091   -9.856  3.771  0.068 
 C9 #14     O4 #4       2.676    1.883    3.054   -1.172  -14.581  3.747  0.067 
 C9 #14     C1 #6       4.539   -0.044    0.011   -0.055    0.000  3.961  0.068 
 C9 #14     C2 #7       3.619   -0.034    0.210   -0.244    0.000  3.961  0.068 
 C9 #14     C4 #9       4.469   -0.047    0.014   -0.061   -2.057  3.961  0.068 
 C9 #14     C6 #11      4.422   -0.050    0.016   -0.066   14.970  3.961  0.068 
 C9 #14     C7 #12      4.522   -0.044    0.011   -0.055    5.695  3.938  0.068 
 H1 #15     O1 #1       3.115   -0.032    0.069   -0.101   -4.485  3.280  0.036 
 H1 #15     O2 #2       3.298   -0.036    0.034   -0.070   -5.653  3.280  0.036 
 H1 #15     O4 #4       3.276   -0.036    0.037   -0.073   -5.691  3.280  0.036 
 H1 #15     C4 #9       3.048    0.062    0.234   -0.172   -0.804  3.633  0.027 
 H1 #15     C6 #11      3.202    0.006    0.132   -0.125    5.515  3.633  0.027 
 H1 #15     C8 #13      3.219    0.003    0.123   -0.121    5.486  3.633  0.027 
 H2 #16     O1 #1       3.107   -0.031    0.072   -0.103   -4.496  3.280  0.036 
 H2 #16     O3 #3       3.111   -0.027    0.082   -0.109   -4.517  3.325  0.035 
 H2 #16     O5 #5       3.114   -0.028    0.081   -0.108   -4.513  3.325  0.035 
 H2 #16     C3 #8       3.048    0.062    0.234   -0.172   -0.804  3.633  0.027 
 H2 #16     C6 #11      3.239   -0.002    0.114   -0.116    5.452  3.633  0.027 
 H2 #16     C8 #13      3.225    0.001    0.121   -0.119    5.476  3.633  0.027 
 H3 #17     C6 #11      3.250   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H4 #18     O2 #2       2.672    0.154    0.428   -0.274    0.000  3.280  0.036 
 H4 #18     C6 #11      2.639    0.639    1.073   -0.434    0.000  3.633  0.027 
 H5 #19     O2 #2       2.673    0.153    0.426   -0.273    0.000  3.280  0.036 
 H5 #19     C6 #11      2.630    0.664    1.107   -0.443    0.000  3.633  0.027 
 H6 #20     O4 #4       2.674    0.152    0.425   -0.273    0.000  3.280  0.036 
 H6 #20     C8 #13      2.637    0.644    1.080   -0.436    0.000  3.633  0.027 
 H7 #21     C8 #13      3.250   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H8 #22     O4 #4       2.676    0.150    0.421   -0.271    0.000  3.280  0.036 
 H8 #22     C7 #12      3.886   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H8 #22     C8 #13      2.633    0.656    1.097   -0.440    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIJMOB01

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON DICOORD N           3
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           6           7
  EXOCYCLIC MULT BOND          12          11
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    N1 #3        62    C1 #4         3
 O2 #5         7    C2 #6        37    C3 #7        37    O3 #8         6
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 O1G #13      32    H1 #14       29    H2 #15        5    H3 #16        5
 H4 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    N1 #3       NM     C1 #4       C=ON
 O2 #5       O=CN   C2 #6       CB     C3 #7       CB     O3 #8       OC=C
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 O1G #13     O2S    H1 #14      HOCC   H2 #15      HC     H3 #16      HC  
 H4 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.849    O1 #2     -0.650    N1 #3     -0.320    C1 #4      0.264
 O2 #5     -0.570    C2 #6      0.086    C3 #7      0.083    O3 #8     -0.532
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.009
 O1G #13   -0.650    H1 #14     0.450    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3     -1.000    C1 #4      0.000
 O2 #5      0.000    C2 #6      0.000    C3 #7      0.000    O3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 O1G #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     24.15189
 
 Bond Stretching          2.26624
 Angle Bending           18.47740
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.71550
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -3.38285
     Total Torsion       -3.38285
 Nonbonded
     vdW Repulsion       33.75393
     vdW Attraction     -17.41129
     Net vdW             16.34265
 Electrostatic           -8.83605
 
     RMS gradient =  1.17E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.458    1.450    0.008     0.054    10.748
 S1 #1      N1 #3         18   62     0      1.605    1.570    0.035     0.450     5.510
 S1 #1      C7 #12        18   37     0      1.744    1.770   -0.026     0.164     3.281
 S1 #1      O1G #13       18   32     0      1.458    1.450    0.008     0.054    10.748
 N1 #3      C1 #4         62    3     0      1.344    1.322    0.022     0.261     7.568
 C1 #4      O2 #5          3    7     0      1.230    1.222    0.008     0.055    12.950
 C1 #4      C2 #6          3   37     1      1.474    1.457    0.017     0.091     4.488
 C2 #6      C3 #7         37   37     0      1.381    1.374    0.007     0.021     5.573
 C2 #6      C7 #12        37   37     0      1.373    1.374   -0.001     0.001     5.573
 C3 #7      O3 #8         37    6     0      1.365    1.376   -0.011     0.053     5.614
 C3 #7      C4 #9         37   37     0      1.395    1.374    0.021     0.170     5.573
 O3 #8      H1 #14         6   29     0      0.988    0.973    0.015     0.120     7.839
 C4 #9      C5 #10        37   37     0      1.412    1.374    0.038     0.529     5.573
 C4 #9      H2 #15        37    5     0      1.086    1.084    0.002     0.001     5.306
 C5 #10     C6 #11        37   37     0      1.399    1.374    0.025     0.234     5.573
 C5 #10     H3 #16        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #11     C7 #12        37   37     0      1.378    1.374    0.004     0.007     5.573
 C6 #11     H4 #17        37    5     0      1.083    1.084   -0.001     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     2.2662


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   62    0     116.236    121.426     -5.190      0.811      1.326
 O1   S1 #1      C7    32   18   37    0     103.042    105.280     -2.238      0.167      1.497
 O1   S1 #1      O1G   32   18   32    0     116.252    120.924     -4.672      0.775      1.569
 N1   S1 #1      C7    62   18   37    0      97.857    110.665    -12.808      4.615      1.178
 N1   S1 #1      O1G   62   18   32    0     116.236    121.426     -5.190      0.811      1.326
 C7   S1 #1      O1G   37   18   32    0     103.042    105.280     -2.238      0.167      1.497
 S1   N1 #3      C1    18   62    3    0     110.274    111.144     -0.870      0.022      1.311
 N1   C1 #4      O2    62    3    7    0     128.189    129.349     -1.160      0.034      1.129
 N1   C1 #4      C2    62    3   37    1     113.951    114.132     -0.181      0.001      1.085
 O2   C1 #4      C2     7    3   37    1     117.860    119.968     -2.108      0.073      0.734
 C1   C2 #6      C3     3   37   37    1     128.250    114.475     13.775      3.000      0.798
 C1   C2 #6      C7     3   37   37    1     111.645    114.475     -2.830      0.143      0.798
 C3   C2 #6      C7    37   37   37    0     120.105    119.977      0.128      0.000      0.669
 C2   C3 #7      O3    37   37    6    0     121.679    116.495      5.184      0.550      0.968
 C2   C3 #7      C4    37   37   37    0     118.635    119.977     -1.342      0.027      0.669
 O3   C3 #7      C4     6   37   37    0     119.686    116.495      3.191      0.211      0.968
 C3   O3 #8      H1    37    6   29    0     105.029    105.409     -0.380      0.002      0.726
 C3   C4 #9      C5    37   37   37    0     120.251    119.977      0.274      0.001      0.669
 C3   C4 #9      H2    37   37    5    0     119.650    120.571     -0.921      0.011      0.563
 C5   C4 #9      H2    37   37    5    0     120.099    120.571     -0.472      0.003      0.563
 C4   C5 #10     C6    37   37   37    0     120.720    119.977      0.743      0.008      0.669
 C4   C5 #10     H3    37   37    5    0     119.626    120.571     -0.945      0.011      0.563
 C6   C5 #10     H3    37   37    5    0     119.654    120.571     -0.917      0.010      0.563
 C5   C6 #11     C7    37   37   37    0     116.672    119.977     -3.305      0.164      0.669
 C5   C6 #11     H4    37   37    5    0     122.682    120.571      2.111      0.054      0.563
 C7   C6 #11     H4    37   37    5    0     120.646    120.571      0.075      0.000      0.563
 S1   C7 #12     C2    18   37   37    0     106.274    113.991     -7.717      1.416      1.029
 S1   C7 #12     C6    18   37   37    0     130.110    113.991     16.119      5.201      1.029
 C2   C7 #12     C6    37   37   37    0     123.616    119.977      3.639      0.189      0.669

     TOTAL ANGLE STRAIN ENERGY =    18.4774


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   62    0     116.236     -5.190      0.008     -0.033      0.300
 N1   S1 #1      O1    62   18   32    0     116.236     -5.190      0.035     -0.136      0.300
 O1   S1 #1      C7    32   18   37    0     103.042     -2.238      0.008     -0.014      0.300
 C7   S1 #1      O1    37   18   32    0     103.042     -2.238     -0.026      0.043      0.300
 O1   S1 #1      O1G   32   18   32    0     116.252     -4.672      0.008     -0.040      0.404
 O1G  S1 #1      O1    32   18   32    0     116.252     -4.672      0.008     -0.040      0.404
 N1   S1 #1      C7    62   18   37    0      97.857    -12.808      0.035     -0.337      0.300
 C7   S1 #1      N1    37   18   62    0      97.857    -12.808     -0.026      0.248      0.300
 N1   S1 #1      O1G   62   18   32    0     116.236     -5.190      0.035     -0.136      0.300
 O1G  S1 #1      N1    32   18   62    0     116.236     -5.190      0.008     -0.033      0.300
 C7   S1 #1      O1G   37   18   32    0     103.042     -2.238     -0.026      0.043      0.300
 O1G  S1 #1      C7    32   18   37    0     103.042     -2.238      0.008     -0.014      0.300
 S1   N1 #3      C1    18   62    3    0     110.274     -0.870      0.035     -0.038      0.500
 C1   N1 #3      S1     3   62   18    0     110.274     -0.870      0.022     -0.015      0.300
 N1   C1 #4      O2    62    3    7    0     128.189     -1.160      0.022     -0.020      0.300
 O2   C1 #4      N1     7    3   62    0     128.189     -1.160      0.008     -0.007      0.300
 N1   C1 #4      C2    62    3   37    1     113.951     -0.181      0.022     -0.003      0.300
 C2   C1 #4      N1    37    3   62    1     113.951     -0.181      0.017     -0.002      0.300
 O2   C1 #4      C2     7    3   37    2     117.860     -2.108      0.008     -0.029      0.707
 C2   C1 #4      O2    37    3    7    2     117.860     -2.108      0.017     -0.001      0.007
 C1   C2 #6      C3     3   37   37    1     128.250     13.775      0.017      0.106      0.179
 C3   C2 #6      C1    37   37    3    1     128.250     13.775      0.007      0.055      0.217
 C1   C2 #6      C7     3   37   37    1     111.645     -2.830      0.017     -0.022      0.179
 C7   C2 #6      C1    37   37    3    1     111.645     -2.830     -0.001      0.002      0.217
 C3   C2 #6      C7    37   37   37    0     120.105      0.128      0.007     -0.001     -0.411
 C7   C2 #6      C3    37   37   37    0     120.105      0.128     -0.001      0.000     -0.411
 C2   C3 #7      O3    37   37    6    0     121.679      5.184      0.007      0.032      0.339
 O3   C3 #7      C2     6   37   37    0     121.679      5.184     -0.011     -0.123      0.830
 C2   C3 #7      C4    37   37   37    0     118.635     -1.342      0.007      0.010     -0.411
 C4   C3 #7      C2    37   37   37    0     118.635     -1.342      0.021      0.029     -0.411
 O3   C3 #7      C4     6   37   37    0     119.686      3.191     -0.011     -0.075      0.830
 C4   C3 #7      O3    37   37    6    0     119.686      3.191      0.021      0.057      0.339
 C3   O3 #8      H1    37    6   29    0     105.029     -0.380     -0.011      0.003      0.241
 H1   O3 #8      C3    29    6   37    0     105.029     -0.380      0.015     -0.002      0.130
 C3   C4 #9      C5    37   37   37    0     120.251      0.274      0.021     -0.006     -0.411
 C5   C4 #9      C3    37   37   37    0     120.251      0.274      0.038     -0.011     -0.411
 C3   C4 #9      H2    37   37    5    0     119.650     -0.921      0.021     -0.012      0.250
 H2   C4 #9      C3     5   37   37    0     119.650     -0.921      0.002     -0.001      0.279
 C5   C4 #9      H2    37   37    5    0     120.099     -0.472      0.038     -0.011      0.250
 H2   C4 #9      C5     5   37   37    0     120.099     -0.472      0.002     -0.001      0.279
 C4   C5 #10     C6    37   37   37    0     120.720      0.743      0.038     -0.029     -0.411
 C6   C5 #10     C4    37   37   37    0     120.720      0.743      0.025     -0.019     -0.411
 C4   C5 #10     H3    37   37    5    0     119.626     -0.945      0.038     -0.022      0.250
 H3   C5 #10     C4     5   37   37    0     119.626     -0.945      0.003     -0.002      0.279
 C6   C5 #10     H3    37   37    5    0     119.654     -0.917      0.025     -0.014      0.250
 H3   C5 #10     C6     5   37   37    0     119.654     -0.917      0.003     -0.002      0.279
 C5   C6 #11     C7    37   37   37    0     116.672     -3.305      0.025      0.084     -0.411
 C7   C6 #11     C5    37   37   37    0     116.672     -3.305      0.004      0.014     -0.411
 C5   C6 #11     H4    37   37    5    0     122.682      2.111      0.025      0.033      0.250
 H4   C6 #11     C5     5   37   37    0     122.682      2.111     -0.001     -0.001      0.279
 C7   C6 #11     H4    37   37    5    0     120.646      0.075      0.004      0.000      0.250
 H4   C6 #11     C7     5   37   37    0     120.646      0.075     -0.001      0.000      0.279
 S1   C7 #12     C2    18   37   37    0     106.274     -7.717     -0.026      0.249      0.500
 C2   C7 #12     S1    37   37   18    0     106.274     -7.717     -0.001      0.007      0.300
 S1   C7 #12     C6    18   37   37    0     130.110     16.119     -0.026     -0.520      0.500
 C6   C7 #12     S1    37   37   18    0     130.110     16.119      0.004      0.051      0.300
 C2   C7 #12     C6    37   37   37    0     123.616      3.639     -0.001      0.005     -0.411
 C6   C7 #12     C2    37   37   37    0     123.616      3.639      0.004     -0.016     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7155


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   O2   C2 #6         62  3  7 37         0.000       0.000      0.116
 N1   C1   C2   O2 #5         62  3 37  7         0.000       0.000      0.116
 O2   C1   C2   N1 #3          7  3 37 62         0.000       0.000      0.116
 C1   C2   C3   C7 #12         3 37 37 37         0.000       0.000      0.027
 C1   C2   C7   C3 #7          3 37 37 37         0.000       0.000      0.027
 C3   C2   C7   C1 #4         37 37 37  3         0.000       0.000      0.027
 C2   C3   O3   C4 #9         37 37  6 37         0.000       0.000      0.048
 C2   C3   C4   O3 #8         37 37 37  6         0.000       0.000      0.048
 O3   C3   C4   C2 #6          6 37 37 37         0.000       0.000      0.048
 C3   C4   C5   H2 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #7         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #16        37 37 37  5         0.000       0.000      0.015
 C4   C5   H3   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C5   H3   C4 #9         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H4 #17        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #10        37 37  5 37         0.000       0.000      0.015
 S1   C7   C2   C6 #11        18 37 37 37         0.000       0.000      0.035
 S1   C7   C6   C2 #6         18 37 37 37         0.000       0.000      0.035
 C2   C7   C6   S1 #1         37 37 37 18         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      C1 #4      O2       18  62   3   7     0     180.000     0.000   0.000   3.600   0.000
 S1   N1 #3      C1 #4      C2       18  62   3  37     2       0.000     0.000   0.000   3.600   0.000
 S1   C7 #12     C2 #6      C1       18  37  37   3     0       0.000     0.000   0.000   7.000   0.000
 S1   C7 #12     C2 #6      C3       18  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C7 #12     C6 #11     C5       18  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C7 #12     C6 #11     H4       18  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 O1   S1 #1      N1 #3      C1       32  18  62   3     0     108.783     0.458   0.000   0.000   0.500
 O1   S1 #1      C7 #12     C2       32  18  37  37     0    -119.343    -1.387  -0.173  -0.965  -0.610
 O1   S1 #1      C7 #12     C6       32  18  37  37     0      60.657    -0.862  -0.173  -0.965  -0.610
 N1   S1 #1      C7 #12     C2       62  18  37  37     0       0.000    -0.300   0.000  -1.200  -0.300
 N1   S1 #1      C7 #12     C6       62  18  37  37     0     180.000     0.000   0.000  -1.200  -0.300
 N1   C1 #4      C2 #6      C3       62   3  37  37     1     180.000     0.000   0.000   2.500   0.000
 N1   C1 #4      C2 #6      C7       62   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 C1   N1 #3      S1 #1      C7        3  62  18  37     0       0.000     0.500   0.000   0.000   0.500
 C1   N1 #3      S1 #1      O1G       3  62  18  32     0    -108.783     0.458   0.000   0.000   0.500
 C1   C2 #6      C3 #7      O3        3  37  37   6     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #6      C7 #12     C6        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 O2   C1 #4      C2 #6      C3        7   3  37  37     1       0.000     0.000   0.000   2.256   0.000
 O2   C1 #4      C2 #6      C7        7   3  37  37     1     180.000     0.000   0.000   2.256   0.000
 C2   C3 #7      O3 #8      H1       37  37   6  29     0       0.000     0.000   0.000   2.801   0.000
 C2   C3 #7      C4 #9      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #9      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C7 #12     S1 #1      O1G      37  37  18  32     0     119.343    -1.387  -0.173  -0.965  -0.610
 C2   C7 #12     C6 #11     C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C7 #12     C6 #11     H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C3   C2 #6      C7 #12     C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 O3   C3 #7      C2 #6      C7        6  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 O3   C3 #7      C4 #9      C5        6  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 O3   C3 #7      C4 #9      H2        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C4   C3 #7      C2 #6      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C3 #7      O3 #8      H1       37  37   6  29     0     180.000     0.000   0.000   2.801   0.000
 C4   C5 #10     C6 #11     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C7 #12     S1 #1      O1G      37  37  18  32     0     -60.657    -0.862  -0.173  -0.965  -0.610
 C7   C6 #11     C5 #10     H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 H2   C4 #9      C5 #10     H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C5 #10     C6 #11     H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -3.3828


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     7.507    16.343    33.754   -17.411    -8.836     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      O1 #2       3.426   -0.012    0.267   -0.279  -12.286  3.823  0.068 
 O2 #5      S1 #1       3.632   -0.121    0.219   -0.340  -32.739  3.784  0.130 
 C2 #6      O1 #2       3.411    0.061    0.398   -0.337   -4.032  3.955  0.064 
 C3 #7      S1 #1       3.842   -0.105    0.303   -0.408    4.483  4.100  0.133 
 C3 #7      N1 #3       3.690    0.010    0.322   -0.312   -1.759  4.174  0.070 
 C3 #7      O2 #5       2.904    1.097    1.940   -0.843   -3.965  3.916  0.061 
 O3 #8      N1 #3       4.326   -0.050    0.018   -0.068   12.934  3.909  0.066 
 O3 #8      C1 #4       3.010    0.469    1.076   -0.607  -11.431  3.799  0.067 
 O3 #8      O2 #5       2.751    0.680    1.441   -0.762   35.984  3.526  0.076 
 C4 #9      S1 #1       4.455   -0.109    0.045   -0.155   -9.388  4.100  0.133 
 C4 #9      N1 #3       4.732   -0.048    0.014   -0.061    3.334  4.174  0.070 
 C4 #9      C1 #4       3.801   -0.047    0.171   -0.218   -2.559  4.095  0.067 
 C4 #9      O2 #5       4.286   -0.048    0.019   -0.067    6.548  3.916  0.061 
 C5 #10     S1 #1       4.059   -0.133    0.152   -0.285   -7.720  4.100  0.133 
 C5 #10     O1 #2       4.496   -0.043    0.012   -0.055    7.122  3.955  0.064 
 C5 #10     N1 #3       4.808   -0.044    0.011   -0.055    3.282  4.174  0.070 
 C5 #10     C1 #4       4.228   -0.064    0.044   -0.109   -3.071  4.095  0.067 
 C5 #10     C2 #6       2.768    4.341    6.309   -1.968   -1.143  4.193  0.068 
 C5 #10     O3 #8       3.677   -0.048    0.147   -0.195    5.337  3.936  0.063 
 C6 #11     O1 #2       3.230    0.262    0.742   -0.480    7.404  3.955  0.064 
 C6 #11     N1 #3       3.889   -0.052    0.170   -0.222    3.036  4.174  0.070 
 C6 #11     C1 #4       3.677   -0.014    0.256   -0.270   -2.644  4.095  0.067 
 C6 #11     C3 #7       2.829    3.513    5.228   -1.714   -1.071  4.193  0.068 
 C6 #11     O3 #8       4.194   -0.055    0.028   -0.083    6.250  3.936  0.063 
 C7 #12     O2 #5       3.480    0.001    0.263   -0.262    0.362  3.916  0.061 
 C7 #12     O3 #8       3.644   -0.042    0.165   -0.207    0.323  3.936  0.063 
 C7 #12     C4 #9       2.739    4.803    6.908   -2.106    0.121  4.193  0.068 
 O1G #13    C1 #4       3.426   -0.012    0.267   -0.279  -12.286  3.823  0.068 
 O1G #13    C2 #6       3.411    0.061    0.398   -0.337   -4.032  3.955  0.064 
 O1G #13    C5 #10      4.496   -0.043    0.012   -0.055    7.122  3.955  0.064 
 O1G #13    C6 #11      3.230    0.262    0.742   -0.480    7.404  3.955  0.064 
 H1 #14     C1 #4       2.443    0.602    1.060   -0.458   15.816  3.299  0.033 
 H1 #14     O2 #5       1.879    0.210    0.419   -0.209  -44.166  2.443  0.019 
 H1 #14     C2 #6       2.357    1.243    1.914   -0.671    4.014  3.403  0.031 
 H1 #14     C4 #9       3.168   -0.023    0.077   -0.100   -5.224  3.403  0.031 
 H2 #15     C2 #6       3.373    0.000    0.106   -0.106    0.941  3.793  0.025 
 H2 #15     O3 #8       2.619    0.271    0.603   -0.332   -7.453  3.325  0.035 
 H2 #15     C6 #11      3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H2 #15     C7 #12      3.824   -0.024    0.022   -0.047   -0.116  3.793  0.025 
 H3 #16     C2 #6       3.855   -0.024    0.020   -0.044    1.100  3.793  0.025 
 H3 #16     C3 #7       3.413   -0.006    0.091   -0.098    0.890  3.793  0.025 
 H3 #16     C7 #12      3.356    0.003    0.112   -0.109   -0.099  3.793  0.025 
 H3 #16     H2 #15      2.493    0.047    0.182   -0.135    2.203  2.970  0.022 
 H4 #17     S1 #1       3.081    0.098    0.421   -0.323   10.132  3.643  0.054 
 H4 #17     O1 #2       3.197   -0.030    0.066   -0.097   -9.970  3.368  0.034 
 H4 #17     C2 #6       3.398   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H4 #17     C3 #7       3.912   -0.024    0.017   -0.040    1.037  3.793  0.025 
 H4 #17     C4 #9       3.440   -0.010    0.083   -0.093   -1.606  3.793  0.025 
 H4 #17     O1G #13     3.197   -0.030    0.066   -0.097   -9.970  3.368  0.034 
 H4 #17     H3 #16      2.522    0.035    0.160   -0.125    2.179  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIKJIT

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND          10           9
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         3    O1 #4         7
 N1 #5        39    C4 #6        63    C5 #7        64    BR1 #8       13
 C6 #9        64    C7 #10       63    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=ON   O1 #4       O=CN
 N1 #5       NPYL   C4 #6       C5A    C5 #7       C5B    BR1 #8      BR  
 C6 #9       C5B    C7 #10      C5A    H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.105    C2 #2     -0.136    C3 #3      0.565    O1 #4     -0.570
 N1 #5      0.294    C4 #6     -0.302    C5 #7      0.057    BR1 #8    -0.057
 C6 #9     -0.150    C7 #10    -0.197    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O1 #4      0.000
 N1 #5      0.000    C4 #6      0.000    C5 #7      0.000    BR1 #8     0.000
 C6 #9      0.000    C7 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     37.86562
 
 Bond Stretching          0.46146
 Angle Bending           19.28655
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.45516
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        8.38056
     vdW Attraction      -7.45818
     Net vdW              0.92238
 Electrostatic           17.65040
 
     RMS gradient =  4.20E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.348    1.333    0.015     0.153     9.505
 C1 #1      C7 #10         2   63     1      1.405    1.400    0.005     0.013     6.030
 C1 #1      H1 #11         2    5     0      1.082    1.083   -0.001     0.001     5.170
 C2 #2      C3 #3          2    3     1      1.482    1.468    0.014     0.063     4.565
 C2 #2      H2 #12         2    5     0      1.075    1.083   -0.008     0.022     5.170
 C3 #3      O1 #4          3    7     0      1.212    1.222   -0.010     0.094    12.950
 C3 #3      N1 #5          3   39     1      1.378    1.375    0.003     0.005     5.978
 N1 #5      C4 #6         39   63     0      1.363    1.364   -0.001     0.000     6.301
 N1 #5      C7 #10        39   63     0      1.363    1.364   -0.001     0.001     6.301
 C4 #6      C5 #7         63   64     0      1.380    1.377    0.003     0.005     7.118
 C4 #6      H3 #13        63    5     0      1.081    1.080    0.001     0.001     5.531
 C5 #7      BR1 #8        64   13     0      1.874    1.891   -0.017     0.065     3.031
 C5 #7      C6 #9         64   64     0      1.422    1.418    0.004     0.004     4.313
 C6 #9      C7 #10        64   63     0      1.369    1.377   -0.008     0.035     7.118
 C6 #9      H4 #14        64    5     0      1.082    1.080    0.002     0.001     5.506

      TOTAL BOND STRAIN ENERGY =     0.4615


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C7     2    2   63    1     109.877    118.277     -8.400      1.552      0.948
 C2   C1 #1      H1     2    2    5    0     125.588    121.004      4.584      0.239      0.535
 C7   C1 #1      H1    63    2    5    1     124.535    120.000      4.535      0.240      0.550
 C1   C2 #2      C3     2    2    3    1     107.748    111.297     -3.549      0.154      0.545
 C1   C2 #2      H2     2    2    5    0     128.776    121.004      7.772      0.670      0.535
 C3   C2 #2      H2     3    2    5    1     123.476    117.291      6.185      0.391      0.487
 C2   C3 #3      O1     2    3    7    1     131.647    122.623      9.024      1.566      0.936
 C2   C3 #3      N1     2    3   39    2     103.520    107.592     -4.072      0.447      1.197
 O1   C3 #3      N1     7    3   39    1     124.833    116.727      8.106      1.837      1.352
 C3   N1 #5      C4     3   39   63    1     136.868    127.045      9.823      1.773      0.900
 C3   N1 #5      C7     3   39   63    1     112.516    127.045    -14.529      4.587      0.900
 C4   N1 #5      C7    63   39   63    0     110.615    109.599      1.016      0.026      1.152
 N1   C4 #6      C5    39   63   64    0     105.602    107.255     -1.653      0.049      0.813
 N1   C4 #6      H3    39   63    5    0     121.641    121.127      0.514      0.004      0.617
 C5   C4 #6      H3    64   63    5    0     132.757    131.721      1.036      0.013      0.577
 C4   C5 #7      BR1   63   64   13    0     126.531    123.004      3.527      0.225      0.845
 C4   C5 #7      C6    63   64   64    0     109.655    108.239      1.416      0.038      0.866
 BR1  C5 #7      C6    13   64   64    0     123.813    120.111      3.702      0.258      0.883
 C5   C6 #9      C7    64   64   63    0     105.055    108.239     -3.184      0.197      0.866
 C5   C6 #9      H4    64   64    5    0     127.744    127.405      0.339      0.001      0.546
 C7   C6 #9      H4    63   64    5    0     127.201    126.170      1.031      0.012      0.501
 C1   C7 #10     N1     2   63   39    1     106.338    117.864    -11.526      3.232      1.027
 C1   C7 #10     C6     2   63   64    1     144.589    133.818     10.771      1.717      0.730
 N1   C7 #10     C6    39   63   64    0     109.072    107.255      1.817      0.058      0.813

     TOTAL ANGLE STRAIN ENERGY =    19.2865


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C7     2    2   63    2     109.877     -8.400      0.015     -0.096      0.300
 C7   C1 #1      C2    63    2    2    2     109.877     -8.400      0.005     -0.034      0.300
 C2   C1 #1      H1     2    2    5    0     125.588      4.584      0.015      0.036      0.207
 H1   C1 #1      C2     5    2    2    0     125.588      4.584     -0.001     -0.002      0.157
 C7   C1 #1      H1    63    2    5    2     124.535      4.535      0.005      0.019      0.300
 H1   C1 #1      C7     5    2   63    2     124.535      4.535     -0.001     -0.001      0.100
 C1   C2 #2      C3     2    2    3    2     107.748     -3.549      0.015     -0.021      0.155
 C3   C2 #2      C1     3    2    2    2     107.748     -3.549      0.014     -0.014      0.112
 C1   C2 #2      H2     2    2    5    0     128.776      7.772      0.015      0.061      0.207
 H2   C2 #2      C1     5    2    2    0     128.776      7.772     -0.008     -0.024      0.157
 C3   C2 #2      H2     3    2    5    1     123.476      6.185      0.014      0.058      0.264
 H2   C2 #2      C3     5    2    3    1     123.476      6.185     -0.008     -0.019      0.156
 C2   C3 #3      O1     2    3    7    1     131.647      9.024      0.014      0.068      0.214
 O1   C3 #3      C2     7    3    2    1     131.647      9.024     -0.010     -0.179      0.794
 C2   C3 #3      N1     2    3   39    3     103.520     -4.072      0.014     -0.043      0.300
 N1   C3 #3      C2    39    3    2    3     103.520     -4.072      0.003     -0.011      0.300
 O1   C3 #3      N1     7    3   39    2     124.833      8.106     -0.010     -0.061      0.300
 N1   C3 #3      O1    39    3    7    2     124.833      8.106      0.003      0.021      0.300
 C3   N1 #5      C4     3   39   63    1     136.868      9.823      0.003      0.025      0.300
 C4   N1 #5      C3    63   39    3    1     136.868      9.823     -0.001     -0.006      0.300
 C3   N1 #5      C7     3   39   63    1     112.516    -14.529      0.003     -0.038      0.300
 C7   N1 #5      C3    63   39    3    1     112.516    -14.529     -0.001      0.012      0.300
 C4   N1 #5      C7    63   39   63    0     110.615      1.016     -0.001     -0.001      0.469
 C7   N1 #5      C4    63   39   63    0     110.615      1.016     -0.001     -0.001      0.469
 N1   C4 #6      C5    39   63   64    0     105.602     -1.653     -0.001      0.001      0.422
 C5   C4 #6      N1    64   63   39    0     105.602     -1.653      0.003     -0.005      0.409
 N1   C4 #6      H3    39   63    5    0     121.641      0.514     -0.001     -0.001      0.654
 H3   C4 #6      N1     5   63   39    0     121.641      0.514      0.001      0.000      0.009
 C5   C4 #6      H3    64   63    5    0     132.757      1.036      0.003      0.003      0.370
 H3   C4 #6      C5     5   63   64    0     132.757      1.036      0.001      0.000      0.055
 C4   C5 #7      BR1   63   64   13    0     126.531      3.527      0.003      0.008      0.300
 BR1  C5 #7      C4    13   64   63    0     126.531      3.527     -0.017     -0.075      0.500
 C4   C5 #7      C6    63   64   64    0     109.655      1.416      0.003      0.002      0.206
 C6   C5 #7      C4    64   64   63    0     109.655      1.416      0.004      0.000      0.030
 BR1  C5 #7      C6    13   64   64    0     123.813      3.702     -0.017     -0.079      0.500
 C6   C5 #7      BR1   64   64   13    0     123.813      3.702      0.004      0.010      0.300
 C5   C6 #9      C7    64   64   63    0     105.055     -3.184      0.004     -0.001      0.030
 C7   C6 #9      C5    63   64   64    0     105.055     -3.184     -0.008      0.013      0.206
 C5   C6 #9      H4    64   64    5    0     127.744      0.339      0.004      0.001      0.369
 H4   C6 #9      C5     5   64   64    0     127.744      0.339      0.002      0.000      0.085
 C7   C6 #9      H4    63   64    5    0     127.201      1.031     -0.008     -0.007      0.345
 H4   C6 #9      C7     5   64   63    0     127.201      1.031      0.002      0.000      0.086
 C1   C7 #10     N1     2   63   39    1     106.338    -11.526      0.005     -0.047      0.300
 N1   C7 #10     C1    39   63    2    1     106.338    -11.526     -0.001      0.009      0.300
 C1   C7 #10     C6     2   63   64    1     144.589     10.771      0.005      0.044      0.300
 C6   C7 #10     C1    64   63    2    1     144.589     10.771     -0.008     -0.066      0.300
 N1   C7 #10     C6    39   63   64    0     109.072      1.817     -0.001     -0.002      0.422
 C6   C7 #10     N1    64   63   39    0     109.072      1.817     -0.008     -0.015      0.409

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4552


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C7   H1 #11         2  2 63  5         0.000       0.000      0.013
 C2   C1   H1   C7 #10         2  2  5 63         0.000       0.000      0.013
 C7   C1   H1   C2 #2         63  2  5  2         0.000       0.000      0.013
 C1   C2   C3   H2 #12         2  2  3  5         0.000       0.000      0.012
 C1   C2   H2   C3 #3          2  2  5  3         0.000       0.000      0.012
 C3   C2   H2   C1 #1          3  2  5  2         0.000       0.000      0.012
 C2   C3   O1   N1 #5          2  3  7 39         0.000       0.000      0.116
 C2   C3   N1   O1 #4          2  3 39  7         0.000       0.000      0.116
 O1   C3   N1   C2 #2          7  3 39  2         0.000       0.000      0.116
 C3   N1   C4   C7 #10         3 39 63 63         0.000       0.000      0.020
 C3   N1   C7   C4 #6          3 39 63 63         0.000       0.000      0.020
 C4   N1   C7   C3 #3         63 39 63  3         0.000       0.000      0.020
 N1   C4   C5   H3 #13        39 63 64  5         0.000       0.000      0.019
 N1   C4   H3   C5 #7         39 63  5 64         0.000       0.000      0.019
 C5   C4   H3   N1 #5         64 63  5 39         0.000       0.000      0.019
 C4   C5   BR1  C6 #9         63 64 13 64         0.000       0.000      0.040
 C4   C5   C6   BR1 #8        63 64 64 13         0.000       0.000      0.040
 BR1  C5   C6   C4 #6         13 64 64 63         0.000       0.000      0.040
 C5   C6   C7   H4 #14        64 64 63  5         0.000       0.000      0.006
 C5   C6   H4   C7 #10        64 64  5 63         0.000       0.000      0.006
 C7   C6   H4   C5 #7         63 64  5 64         0.000       0.000      0.006
 C1   C7   N1   C6 #9          2 63 39 64         0.000       0.000      0.050
 C1   C7   C6   N1 #5          2 63 64 39         0.000       0.000      0.050
 N1   C7   C6   C1 #1         39 63 64  2         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      O1        2   2   3   7     1     180.000     0.000   0.362   1.978   0.000
 C1   C2 #2      C3 #3      N1        2   2   3  39     1       0.000     0.000   0.000   2.500   0.000
 C1   C7 #10     N1 #5      C3        2  63  39   3     0       0.000     0.000   0.000   4.000   0.000
 C1   C7 #10     N1 #5      C4        2  63  39  63     0     180.000     0.000   0.000   4.000   0.000
 C1   C7 #10     C6 #9      C5        2  63  64  64     0    -180.000     0.000   0.000   7.000   0.000
 C1   C7 #10     C6 #9      H4        2  63  64   5     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C7 #10     N1        2   2  63  39     1       0.000     0.000   0.000   1.800   0.000
 C2   C1 #1      C7 #10     C6        2   2  63  64     1     180.000     0.000   0.000   1.800   0.000
 C2   C3 #3      N1 #5      C4        2   3  39  63     1     180.000     0.000   0.000   5.500   0.000
 C2   C3 #3      N1 #5      C7        2   3  39  63     1       0.000     0.000   0.000   5.500   0.000
 C3   C2 #2      C1 #1      C7        3   2   2  63     0       0.000     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      H1        3   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C3   N1 #5      C4 #6      C5        3  39  63  64     0     180.000     0.000   0.000   4.000   0.000
 C3   N1 #5      C4 #6      H3        3  39  63   5     0       0.001     0.000   0.000   4.000   0.000
 C3   N1 #5      C7 #10     C6        3  39  63  64     0    -180.000     0.000   0.000   4.000   0.000
 O1   C3 #3      C2 #2      H2        7   3   2   5     1       0.000     0.000   0.000   2.046   0.000
 O1   C3 #3      N1 #5      C4        7   3  39  63     1       0.000     0.000   0.000   5.500   0.000
 O1   C3 #3      N1 #5      C7        7   3  39  63     1    -180.000     0.000   0.000   5.500   0.000
 N1   C3 #3      C2 #2      H2       39   3   2   5     1     180.000     0.000   0.000   2.500   0.000
 N1   C4 #6      C5 #7      BR1      39  63  64  13     0     180.000     0.000   0.000   7.000   0.000
 N1   C4 #6      C5 #7      C6       39  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C7 #10     C1 #1      H1       39  63   2   5     1     180.000     0.000   0.000   1.800   0.000
 N1   C7 #10     C6 #9      C5       39  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C7 #10     C6 #9      H4       39  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 C4   N1 #5      C7 #10     C6       63  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 C4   C5 #7      C6 #9      C7       63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #9      H4       63  64  64   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #6      N1 #5      C7       64  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 BR1  C5 #7      C4 #6      H3       13  64  63   5     0      -0.001     0.000   0.000   7.000   0.000
 BR1  C5 #7      C6 #9      C7       13  64  64  63     0    -180.000     0.000   0.000   7.000   0.000
 BR1  C5 #7      C6 #9      H4       13  64  64   5     0       0.001     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H3       64  64  63   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C7 #10     C1 #1      H1       64  63   2   5     1      -0.001     0.000   0.000   1.800   0.000
 C7   C1 #1      C2 #2      H2       63   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C7   N1 #5      C4 #6      H3       63  39  63   5     0    -180.000     0.000   0.000   4.000   0.000
 H1   C1 #1      C2 #2      H2        5   2   2   5     0       0.001     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.573     0.922     8.381    -7.458    17.650     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C1 #1       3.475    0.003    0.268   -0.265    4.228  3.916  0.061 
 C4 #6      C1 #1       3.449    0.238    0.720   -0.482    2.254  4.193  0.068 
 C4 #6      C2 #2       3.609    0.069    0.428   -0.360    2.783  4.193  0.068 
 C4 #6      O1 #4       3.066    0.514    1.108   -0.595   13.739  3.916  0.061 
 C5 #7      C1 #1       3.619    0.062    0.415   -0.353   -0.406  4.193  0.068 
 C5 #7      C2 #2       4.237   -0.067    0.059   -0.127   -0.599  4.193  0.068 
 C5 #7      C3 #3       3.559    0.044    0.377   -0.333    2.221  4.095  0.067 
 C5 #7      O1 #4       4.316   -0.047    0.017   -0.064   -2.471  3.916  0.061 
 BR1 #8     N1 #5       4.017   -0.152    0.264   -0.416   -1.027  4.175  0.162 
 C6 #9      C2 #2       3.623    0.059    0.410   -0.351    1.379  4.193  0.068 
 C6 #9      C3 #3       3.472    0.112    0.504   -0.391   -5.988  4.095  0.067 
 C7 #10     O1 #4       3.435    0.022    0.307   -0.286    8.007  3.916  0.061 
 C7 #10     BR1 #8      4.030   -0.137    0.331   -0.468    0.684  4.265  0.162 
 H1 #11     C3 #3       3.340   -0.016    0.079   -0.095    6.223  3.633  0.027 
 H1 #11     N1 #5       3.257   -0.005    0.111   -0.116    3.324  3.633  0.028 
 H1 #11     C6 #9       3.136    0.078    0.247   -0.169   -1.759  3.793  0.025 
 H2 #12     O1 #4       2.881    0.012    0.180   -0.168   -7.266  3.280  0.036 
 H2 #12     N1 #5       3.279   -0.009    0.102   -0.111    3.301  3.633  0.028 
 H2 #12     C7 #10      3.304    0.014    0.135   -0.121   -2.190  3.793  0.025 
 H2 #12     H1 #11      2.652   -0.002    0.088   -0.090    2.074  2.970  0.022 
 H3 #13     C3 #3       2.936    0.136    0.355   -0.219    7.063  3.633  0.027 
 H3 #13     O1 #4       3.019   -0.022    0.102   -0.124   -9.250  3.280  0.036 
 H3 #13     BR1 #8      3.307    0.092    0.412   -0.320   -0.634  3.900  0.055 
 H3 #13     C6 #9       3.357    0.003    0.112   -0.109   -1.645  3.793  0.025 
 H3 #13     C7 #10      3.261    0.026    0.158   -0.131   -2.218  3.793  0.025 
 H4 #14     C1 #1       3.169    0.061    0.219   -0.158   -1.219  3.793  0.025 
 H4 #14     N1 #5       3.273   -0.008    0.104   -0.112    3.307  3.633  0.028 
 H4 #14     C4 #6       3.337    0.007    0.120   -0.113   -3.326  3.793  0.025 
 H4 #14     BR1 #8      3.205    0.197    0.590   -0.393   -0.654  3.900  0.055 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIKNOD

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2         1    C2 #3         1    N1 #4        34
 C3 #5         1    C4 #6        41    O1 #7        32    O2 #8        32
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    H1 #15        5    H2 #16        5
 H3 #17       36    H4 #18       36    H5 #19       36    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       CR     C2 #3       CR     N1 #4       NR+ 
 C3 #5       CR     C4 #6       CO2M   O1 #7       O2CM   O2 #8       O2CM
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     H1 #15      HC     H2 #16      HC  
 H3 #17      HNR+   H4 #18      HNR+   H5 #19      HNR+   H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.332    C1 #2      0.124    C2 #3      0.503    N1 #4     -0.853
 C3 #5      0.000    C4 #6      0.906    O1 #7     -0.900    O2 #8     -0.900
 C5 #9      0.102    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.450    H4 #18     0.450    H5 #19     0.450    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.150    H10 #24    0.150
 H11 #25    0.150    H12 #26    0.150    H13 #27    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    N1 #4      1.000
 C3 #5      0.000    C4 #6      0.000    O1 #7     -0.500    O2 #8     -0.500
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -25.31661
 
 Bond Stretching          3.16791
 Angle Bending            6.65254
 Out-of-Plane Bending     0.80612
 Stretch-Bend             0.79274
 Bond Torsion
     Rotatable Bonds      2.74042
     Ring Bonds           0.07450
     Total Torsion        2.81493
 Nonbonded
     vdW Repulsion       67.82473
     vdW Attraction     -32.82558
     Net vdW             34.99915
 Electrostatic          -74.54999
 
     RMS gradient =  6.84E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         15    1     0      1.839    1.805    0.034     0.221     2.893
 S1 #1      C5 #9         15   37     0      1.781    1.765    0.016     0.067     3.565
 C1 #2      C2 #3          1    1     0      1.542    1.508    0.034     0.332     4.258
 C1 #2      C4 #6          1   41     0      1.546    1.510    0.036     0.324     3.830
 C1 #2      H1 #15         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #3      N1 #4          1   34     0      1.500    1.480    0.020     0.101     3.844
 C2 #3      C3 #5          1    1     0      1.532    1.508    0.024     0.165     4.258
 C2 #3      H2 #16         1    5     0      1.096    1.093    0.003     0.003     4.766
 N1 #4      H3 #17        34   36     0      1.022    1.028   -0.006     0.015     6.163
 N1 #4      H4 #18        34   36     0      1.020    1.028   -0.008     0.031     6.163
 N1 #4      H5 #19        34   36     0      1.063    1.028    0.035     0.495     6.163
 C3 #5      H6 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      H7 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #5      H8 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      O1 #7         41   32     0      1.279    1.261    0.018     0.208     9.756
 C4 #6      O2 #8         41   32     0      1.253    1.261   -0.008     0.040     9.756
 C5 #9      C6 #10        37   37     0      1.398    1.374    0.024     0.216     5.573
 C5 #9      C10 #14       37   37     0      1.398    1.374    0.024     0.221     5.573
 C6 #10     C7 #11        37   37     0      1.396    1.374    0.022     0.193     5.573
 C6 #10     H9 #23        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #11     C8 #12        37   37     0      1.394    1.374    0.020     0.156     5.573
 C7 #11     H10 #24       37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #12     C9 #13        37   37     0      1.394    1.374    0.020     0.154     5.573
 C8 #12     H11 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #13     C10 #14       37   37     0      1.396    1.374    0.022     0.190     5.573
 C9 #13     H12 #26       37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #14    H13 #27       37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     3.1679


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     1   15   37    0      99.718     97.111      2.607      0.210      1.439
 S1   C1 #2      C2    15    1    1    0     113.421    107.397      6.024      0.566      0.743
 S1   C1 #2      C4    15    1   41    0     106.954    100.981      5.973      0.947      1.263
 S1   C1 #2      H1    15    1    5    0     109.444    109.609     -0.165      0.000      0.576
 C2   C1 #2      C4     1    1   41    0     111.954     98.422     13.532      1.199      0.330
 C2   C1 #2      H1     1    1    5    0     109.152    110.549     -1.397      0.027      0.636
 C4   C1 #2      H1    41    1    5    0     105.599    108.904     -3.305      0.129      0.525
 C1   C2 #3      N1     1    1   34    0     110.288    106.493      3.795      0.362      1.179
 C1   C2 #3      C3     1    1    1    0     116.672    109.608      7.064      0.885      0.851
 C1   C2 #3      H2     1    1    5    0     109.389    110.549     -1.160      0.019      0.636
 N1   C2 #3      C3    34    1    1    0     106.892    106.493      0.399      0.004      1.179
 N1   C2 #3      H2    34    1    5    0     104.662    106.224     -1.562      0.047      0.872
 C3   C2 #3      H2     1    1    5    0     108.242    110.549     -2.307      0.075      0.636
 C2   N1 #4      H3     1   34   36    0     113.659    111.206      2.453      0.075      0.576
 C2   N1 #4      H4     1   34   36    0     115.682    111.206      4.476      0.245      0.576
 C2   N1 #4      H5     1   34   36    0     103.559    111.206     -7.647      0.778      0.576
 H3   N1 #4      H4    36   34   36    0     111.963    107.787      4.176      0.215      0.578
 H3   N1 #4      H5    36   34   36    0     103.843    107.787     -3.944      0.203      0.578
 H4   N1 #4      H5    36   34   36    0     106.757    107.787     -1.030      0.014      0.578
 C2   C3 #5      H6     1    1    5    0     110.762    110.549      0.213      0.001      0.636
 C2   C3 #5      H7     1    1    5    0     112.134    110.549      1.585      0.035      0.636
 C2   C3 #5      H8     1    1    5    0     111.560    110.549      1.011      0.014      0.636
 H6   C3 #5      H7     5    1    5    0     107.576    108.836     -1.260      0.018      0.516
 H6   C3 #5      H8     5    1    5    0     106.515    108.836     -2.321      0.062      0.516
 H7   C3 #5      H8     5    1    5    0     108.039    108.836     -0.797      0.007      0.516
 C1   C4 #6      O1     1   41   32    0     113.051    114.689     -1.638      0.072      1.209
 C1   C4 #6      O2     1   41   32    0     117.654    114.689      2.965      0.228      1.209
 O1   C4 #6      O2    32   41   32    0     128.605    130.600     -1.995      0.104      1.181
 S1   C5 #9      C6    15   37   37    0     119.568    121.037     -1.469      0.036      0.755
 S1   C5 #9      C10   15   37   37    0     120.989    121.037     -0.048      0.000      0.755
 C6   C5 #9      C10   37   37   37    0     119.439    119.977     -0.538      0.004      0.669
 C5   C6 #10     C7    37   37   37    0     120.259    119.977      0.282      0.001      0.669
 C5   C6 #10     H9    37   37    5    0     120.491    120.571     -0.080      0.000      0.563
 C7   C6 #10     H9    37   37    5    0     119.247    120.571     -1.324      0.022      0.563
 C6   C7 #11     C8    37   37   37    0     120.026    119.977      0.049      0.000      0.669
 C6   C7 #11     H10   37   37    5    0     119.966    120.571     -0.605      0.005      0.563
 C8   C7 #11     H10   37   37    5    0     120.001    120.571     -0.570      0.004      0.563
 C7   C8 #12     C9    37   37   37    0     119.966    119.977     -0.011      0.000      0.669
 C7   C8 #12     H11   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C9   C8 #12     H11   37   37    5    0     119.992    120.571     -0.579      0.004      0.563
 C8   C9 #13     C10   37   37   37    0     120.014    119.977      0.037      0.000      0.669
 C8   C9 #13     H12   37   37    5    0     120.070    120.571     -0.501      0.003      0.563
 C10  C9 #13     H12   37   37    5    0     119.908    120.571     -0.663      0.005      0.563
 C5   C10 #14    C9    37   37   37    0     120.279    119.977      0.302      0.001      0.669
 C5   C10 #14    H13   37   37    5    0     120.435    120.571     -0.136      0.000      0.563
 C9   C10 #14    H13   37   37    5    0     119.272    120.571     -1.299      0.021      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.6525


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     1   15   37    0      99.718      2.607      0.034      0.011      0.048
 C5   S1 #1      C1    37   15    1    0      99.718      2.607      0.016      0.025      0.229
 S1   C1 #2      C2    15    1    1    0     113.421      6.024      0.034      0.111      0.217
 C2   C1 #2      S1     1    1   15    0     113.421      6.024      0.034      0.072      0.139
 S1   C1 #2      C4    15    1   41    0     106.954      5.973      0.034      0.253      0.500
 C4   C1 #2      S1    41    1   15    0     106.954      5.973      0.036      0.160      0.300
 S1   C1 #2      H1    15    1    5    0     109.444     -0.165      0.034     -0.004      0.255
 H1   C1 #2      S1     5    1   15    0     109.444     -0.165      0.004      0.000      0.018
 C2   C1 #2      C4     1    1   41    0     111.954     13.532      0.034      0.141      0.122
 C4   C1 #2      C2    41    1    1    0     111.954     13.532      0.036      0.062      0.051
 C2   C1 #2      H1     1    1    5    0     109.152     -1.397      0.034     -0.027      0.227
 H1   C1 #2      C2     5    1    1    0     109.152     -1.397      0.004     -0.001      0.070
 C4   C1 #2      H1    41    1    5    0     105.599     -3.305      0.036     -0.035      0.118
 H1   C1 #2      C4     5    1   41    0     105.599     -3.305      0.004     -0.003      0.093
 C1   C2 #3      N1     1    1   34    0     110.288      3.795      0.034      0.077      0.236
 N1   C2 #3      C1    34    1    1    0     110.288      3.795      0.020      0.081      0.436
 C1   C2 #3      C3     1    1    1    0     116.672      7.064      0.034      0.124      0.206
 C3   C2 #3      C1     1    1    1    0     116.672      7.064      0.024      0.087      0.206
 C1   C2 #3      H2     1    1    5    0     109.389     -1.160      0.034     -0.023      0.227
 H2   C2 #3      C1     5    1    1    0     109.389     -1.160      0.003     -0.001      0.070
 N1   C2 #3      C3    34    1    1    0     106.892      0.399      0.020      0.009      0.436
 C3   C2 #3      N1     1    1   34    0     106.892      0.399      0.024      0.006      0.236
 N1   C2 #3      H2    34    1    5    0     104.662     -1.562      0.020     -0.026      0.342
 H2   C2 #3      N1     5    1   34    0     104.662     -1.562      0.003      0.000     -0.003
 C3   C2 #3      H2     1    1    5    0     108.242     -2.307      0.024     -0.031      0.227
 H2   C2 #3      C3     5    1    1    0     108.242     -2.307      0.003     -0.001      0.070
 C2   N1 #4      H3     1   34   36    0     113.659      2.453      0.020      0.019      0.160
 H3   N1 #4      C2    36   34    1    0     113.659      2.453     -0.006      0.000     -0.009
 C2   N1 #4      H4     1   34   36    0     115.682      4.476      0.020      0.035      0.160
 H4   N1 #4      C2    36   34    1    0     115.682      4.476     -0.008      0.001     -0.009
 C2   N1 #4      H5     1   34   36    0     103.559     -7.647      0.020     -0.060      0.160
 H5   N1 #4      C2    36   34    1    0     103.559     -7.647      0.035      0.006     -0.009
 H3   N1 #4      H4    36   34   36    0     111.963      4.176     -0.006     -0.005      0.087
 H4   N1 #4      H3    36   34   36    0     111.963      4.176     -0.008     -0.008      0.087
 H3   N1 #4      H5    36   34   36    0     103.843     -3.944     -0.006      0.005      0.087
 H5   N1 #4      H3    36   34   36    0     103.843     -3.944      0.035     -0.030      0.087
 H4   N1 #4      H5    36   34   36    0     106.757     -1.030     -0.008      0.002      0.087
 H5   N1 #4      H4    36   34   36    0     106.757     -1.030      0.035     -0.008      0.087
 C2   C3 #5      H6     1    1    5    0     110.762      0.213      0.024      0.003      0.227
 H6   C3 #5      C2     5    1    1    0     110.762      0.213      0.003      0.000      0.070
 C2   C3 #5      H7     1    1    5    0     112.134      1.585      0.024      0.021      0.227
 H7   C3 #5      C2     5    1    1    0     112.134      1.585      0.002      0.000      0.070
 C2   C3 #5      H8     1    1    5    0     111.560      1.011      0.024      0.014      0.227
 H8   C3 #5      C2     5    1    1    0     111.560      1.011      0.001      0.000      0.070
 H6   C3 #5      H7     5    1    5    0     107.576     -1.260      0.003     -0.001      0.115
 H7   C3 #5      H6     5    1    5    0     107.576     -1.260      0.002     -0.001      0.115
 H6   C3 #5      H8     5    1    5    0     106.515     -2.321      0.003     -0.002      0.115
 H8   C3 #5      H6     5    1    5    0     106.515     -2.321      0.001     -0.001      0.115
 H7   C3 #5      H8     5    1    5    0     108.039     -0.797      0.002      0.000      0.115
 H8   C3 #5      H7     5    1    5    0     108.039     -0.797      0.001      0.000      0.115
 C1   C4 #6      O1     1   41   32    0     113.051     -1.638      0.036     -0.074      0.503
 O1   C4 #6      C1    32   41    1    0     113.051     -1.638      0.018     -0.068      0.943
 C1   C4 #6      O2     1   41   32    0     117.654      2.965      0.036      0.133      0.503
 O2   C4 #6      C1    32   41    1    0     117.654      2.965     -0.008     -0.053      0.943
 O1   C4 #6      O2    32   41   32    0     128.605     -1.995      0.018     -0.057      0.652
 O2   C4 #6      O1    32   41   32    0     128.605     -1.995     -0.008      0.025      0.652
 S1   C5 #9      C6    15   37   37    0     119.568     -1.469      0.016     -0.040      0.650
 C6   C5 #9      S1    37   37   15    0     119.568     -1.469      0.024     -0.023      0.259
 S1   C5 #9      C10   15   37   37    0     120.989     -0.048      0.016     -0.001      0.650
 C10  C5 #9      S1    37   37   15    0     120.989     -0.048      0.024     -0.001      0.259
 C6   C5 #9      C10   37   37   37    0     119.439     -0.538      0.024      0.013     -0.411
 C10  C5 #9      C6    37   37   37    0     119.439     -0.538      0.024      0.013     -0.411
 C5   C6 #10     C7    37   37   37    0     120.259      0.282      0.024     -0.007     -0.411
 C7   C6 #10     C5    37   37   37    0     120.259      0.282      0.022     -0.007     -0.411
 C5   C6 #10     H9    37   37    5    0     120.491     -0.080      0.024     -0.001      0.250
 H9   C6 #10     C5     5   37   37    0     120.491     -0.080      0.004      0.000      0.279
 C7   C6 #10     H9    37   37    5    0     119.247     -1.324      0.022     -0.019      0.250
 H9   C6 #10     C7     5   37   37    0     119.247     -1.324      0.004     -0.003      0.279
 C6   C7 #11     C8    37   37   37    0     120.026      0.049      0.022     -0.001     -0.411
 C8   C7 #11     C6    37   37   37    0     120.026      0.049      0.020     -0.001     -0.411
 C6   C7 #11     H10   37   37    5    0     119.966     -0.605      0.022     -0.009      0.250
 H10  C7 #11     C6     5   37   37    0     119.966     -0.605      0.003     -0.001      0.279
 C8   C7 #11     H10   37   37    5    0     120.001     -0.570      0.020     -0.007      0.250
 H10  C7 #11     C8     5   37   37    0     120.001     -0.570      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     119.966     -0.011      0.020      0.000     -0.411
 C9   C8 #12     C7    37   37   37    0     119.966     -0.011      0.020      0.000     -0.411
 C7   C8 #12     H11   37   37    5    0     120.031     -0.540      0.020     -0.007      0.250
 H11  C8 #12     C7     5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C9   C8 #12     H11   37   37    5    0     119.992     -0.579      0.020     -0.007      0.250
 H11  C8 #12     C9     5   37   37    0     119.992     -0.579      0.003     -0.001      0.279
 C8   C9 #13     C10   37   37   37    0     120.014      0.037      0.020     -0.001     -0.411
 C10  C9 #13     C8    37   37   37    0     120.014      0.037      0.022     -0.001     -0.411
 C8   C9 #13     H12   37   37    5    0     120.070     -0.501      0.020     -0.006      0.250
 H12  C9 #13     C8     5   37   37    0     120.070     -0.501      0.003     -0.001      0.279
 C10  C9 #13     H12   37   37    5    0     119.908     -0.663      0.022     -0.009      0.250
 H12  C9 #13     C10    5   37   37    0     119.908     -0.663      0.003     -0.002      0.279
 C5   C10 #14    C9    37   37   37    0     120.279      0.302      0.024     -0.007     -0.411
 C9   C10 #14    C5    37   37   37    0     120.279      0.302      0.022     -0.007     -0.411
 C5   C10 #14    H13   37   37    5    0     120.435     -0.136      0.024     -0.002      0.250
 H13  C10 #14    C5     5   37   37    0     120.435     -0.136      0.004      0.000      0.279
 C9   C10 #14    H13   37   37    5    0     119.272     -1.299      0.022     -0.018      0.250
 H13  C10 #14    C9     5   37   37    0     119.272     -1.299      0.004     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7927


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C4   O1   O2 #8          1 41 32 32         7.693       0.231      0.178
 C1   C4   O2   O1 #7          1 41 32 32        -7.993       0.249      0.178
 O1   C4   O2   C1 #2         32 41 32  1         9.069       0.321      0.178
 S1   C5   C6   C10 #14       15 37 37 37         0.617       0.000      0.025
 S1   C5   C10  C6 #10        15 37 37 37        -0.626       0.000      0.025
 C6   C5   C10  S1 #1         37 37 37 15         0.616       0.000      0.025
 C5   C6   C7   H9 #23        37 37 37  5        -0.597       0.000      0.015
 C5   C6   H9   C7 #11        37 37  5 37         0.598       0.000      0.015
 C7   C6   H9   C5 #9         37 37  5 37        -0.591       0.000      0.015
 C6   C7   C8   H10 #24       37 37 37  5        -0.796       0.000      0.015
 C6   C7   H10  C8 #12        37 37  5 37         0.795       0.000      0.015
 C8   C7   H10  C6 #10        37 37  5 37        -0.796       0.000      0.015
 C7   C8   C9   H11 #25       37 37 37  5        -1.062       0.000      0.015
 C7   C8   H11  C9 #13        37 37  5 37         1.063       0.000      0.015
 C9   C8   H11  C7 #11        37 37  5 37        -1.062       0.000      0.015
 C8   C9   C10  H12 #26       37 37 37  5        -0.918       0.000      0.015
 C8   C9   H12  C10 #14       37 37  5 37         0.919       0.000      0.015
 C10  C9   H12  C8 #12        37 37  5 37        -0.917       0.000      0.015
 C5   C10  C9   H13 #27       37 37 37  5         1.188       0.000      0.015
 C5   C10  H13  C9 #13        37 37  5 37        -1.190       0.000      0.015
 C9   C10  H13  C5 #9         37 37  5 37         1.176       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.8061


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      N1       15   1   1  34     0     168.145     0.028   0.000   0.000   0.300
 S1   C1 #2      C2 #3      C3       15   1   1   1     0      45.979    -0.244  -0.714   0.698   0.000
 S1   C1 #2      C2 #3      H2       15   1   1   5     0     -77.261     0.154   1.142  -0.644   0.367
 S1   C1 #2      C4 #6      O1       15   1  41  32     0    -131.884     0.333   0.000   0.600   0.000
 S1   C1 #2      C4 #6      O2       15   1  41  32     0      56.808     0.420   0.000   0.600   0.000
 S1   C5 #9      C6 #10     C7       15  37  37  37     0     179.304     0.001   0.000   7.000   0.000
 S1   C5 #9      C6 #10     H9       15  37  37   5     0      -1.388     0.004   0.000   7.000   0.000
 S1   C5 #9      C10 #14    C9       15  37  37  37     0    -179.350     0.001   0.000   7.000   0.000
 S1   C5 #9      C10 #14    H13      15  37  37   5     0       2.029     0.009   0.000   7.000   0.000
 C1   S1 #1      C5 #9      C6        1  15  37  37     0    -116.189     1.753   0.000   2.177   0.000
 C1   S1 #1      C5 #9      C10       1  15  37  37     0      64.530     1.774   0.000   2.177   0.000
 C1   C2 #3      N1 #4      H3        1   1  34  36     0      57.390     0.001   0.000   0.000   0.187
 C1   C2 #3      N1 #4      H4        1   1  34  36     0    -171.022     0.010   0.000   0.000   0.187
 C1   C2 #3      N1 #4      H5        1   1  34  36     0     -54.595     0.004   0.000   0.000   0.187
 C1   C2 #3      C3 #5      H6        1   1   1   5     0     174.559     0.001   0.639  -0.630   0.264
 C1   C2 #3      C3 #5      H7        1   1   1   5     0      54.371     0.095   0.639  -0.630   0.264
 C1   C2 #3      C3 #5      H8        1   1   1   5     0     -66.972    -0.080   0.639  -0.630   0.264
 C2   C1 #2      S1 #1      C5        1   1  15  37     0      72.113     0.039   0.000   0.000   0.400
 C2   C1 #2      C4 #6      O1        1   1  41  32     0      -7.071     0.019   0.000   1.263   0.000
 C2   C1 #2      C4 #6      O2        1   1  41  32     0    -178.379     0.001   0.000   1.263   0.000
 N1   C2 #3      C1 #2      C4       34   1   1  41     0      46.999     0.033   0.000   0.000   0.300
 N1   C2 #3      C1 #2      H1       34   1   1   5     0     -69.547     0.019   0.692  -0.530   0.278
 N1   C2 #3      C3 #5      H6       34   1   1   5     0      50.636     0.265   0.692  -0.530   0.278
 N1   C2 #3      C3 #5      H7       34   1   1   5     0     -69.552     0.019   0.692  -0.530   0.278
 N1   C2 #3      C3 #5      H8       34   1   1   5     0     169.105     0.009   0.692  -0.530   0.278
 C3   C2 #3      C1 #2      C4        1   1   1  41     0     -75.167     0.045   0.000   0.000   0.300
 C3   C2 #3      C1 #2      H1        1   1   1   5     0     168.287     0.005   0.639  -0.630   0.264
 C3   C2 #3      N1 #4      H3        1   1  34  36     0    -174.846     0.003   0.000   0.000   0.187
 C3   C2 #3      N1 #4      H4        1   1  34  36     0     -43.258     0.034   0.000   0.000   0.187
 C3   C2 #3      N1 #4      H5        1   1  34  36     0      73.169     0.021   0.000   0.000   0.187
 C4   C1 #2      S1 #1      C5       41   1  15  37     0    -163.971     0.066   0.000   0.000   0.400
 C4   C1 #2      C2 #3      H2       41   1   1   5     0     161.593    -0.030   0.000   0.000  -0.141
 O1   C4 #6      C1 #2      H1       32  41   1   5     0     111.601    -0.101   0.000   0.000  -0.106
 O2   C4 #6      C1 #2      H1       32  41   1   5     0     -59.707     0.000   0.000   0.000  -0.106
 C5   S1 #1      C1 #2      H1       37  15   1   5     0     -50.033     0.031   0.000   0.000   0.459
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.500     0.001   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H10      37  37  37   5     0     179.581     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     C8       37  37  37  37     0      -0.429     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     H12      37  37  37   5     0    -179.370     0.001   0.000   7.000   0.000
 C6   C5 #9      C10 #14    C9       37  37  37  37     0       1.369     0.004   0.000   7.000   0.000
 C6   C5 #9      C10 #14    H13      37  37  37   5     0    -177.252     0.016   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.452     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H11      37  37  37   5     0     179.225     0.001   0.000   7.000   0.000
 C7   C6 #10     C5 #9      C10      37  37  37  37     0      -1.404     0.004   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -0.487     0.001   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H12      37  37  37   5     0     178.452     0.005   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H9       37  37  37   5     0    -178.816     0.003   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H13      37  37  37   5     0     178.209     0.007   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H10      37  37  37   5     0    -178.629     0.004   0.000   7.000   0.000
 C10  C5 #9      C6 #10     H9       37  37  37   5     0     177.903     0.009   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H11      37  37  37   5     0    -179.261     0.001   0.000   7.000   0.000
 H1   C1 #2      C2 #3      H2        5   1   1   5     0      45.047    -0.406   0.284  -1.386   0.314
 H2   C2 #3      N1 #4      H3        5   1  34  36     0     -60.163     0.000   0.000   0.000   0.259
 H2   C2 #3      N1 #4      H4        5   1  34  36     0      71.425     0.022   0.000   0.000   0.259
 H2   C2 #3      N1 #4      H5        5   1  34  36     0    -172.148     0.011   0.000   0.000   0.259
 H2   C2 #3      C3 #5      H6        5   1   1   5     0     -61.612    -0.863   0.284  -1.386   0.314
 H2   C2 #3      C3 #5      H7        5   1   1   5     0     178.201    -0.001   0.284  -1.386   0.314
 H2   C2 #3      C3 #5      H8        5   1   1   5     0      56.857    -0.750   0.284  -1.386   0.314
 H9   C6 #10     C7 #11     H10       5  37  37   5     0       0.265     0.000   0.000   7.000   0.000
 H10  C7 #11     C8 #12     H11       5  37  37   5     0       0.144     0.000   0.000   7.000   0.000
 H11  C8 #12     C9 #13     H12       5  37  37   5     0      -0.322     0.000   0.000   7.000   0.000
 H12  C9 #13     C10 #14    H13       5  37  37   5     0      -0.732     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.8149


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -36.810    34.999    67.825   -32.826   -74.550     2.740

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      S1 #1       4.156   -0.130    0.133   -0.263   16.745  4.162  0.130 
 C3 #5      S1 #1       3.205    1.474    2.905   -1.431    0.000  4.180  0.128 
 C4 #6      N1 #4       2.873    1.541    2.613   -1.072  -65.858  3.938  0.070 
 C4 #6      C3 #5       3.287    0.197    0.652   -0.455    0.000  3.961  0.068 
 O1 #7      S1 #1       3.729   -0.064    0.364   -0.428   19.661  4.075  0.120 
 O1 #7      C2 #3       2.640    2.612    4.049   -1.438  -41.917  3.795  0.069 
 O1 #7      N1 #4       2.390    6.635    9.323   -2.688  104.465  3.767  0.072 
 O1 #7      C3 #5       3.122    0.242    0.733   -0.491    0.000  3.795  0.069 
 O2 #8      S1 #1       3.047    1.948    3.526   -1.578   23.995  4.075  0.120 
 O2 #8      C2 #3       3.710   -0.068    0.092   -0.160  -29.986  3.795  0.069 
 O2 #8      N1 #4       4.057   -0.061    0.028   -0.089   62.072  3.767  0.072 
 C5 #9      C2 #3       3.337    0.257    0.744   -0.487    3.754  4.075  0.067 
 C5 #9      C3 #5       3.903   -0.061    0.115   -0.176    0.000  4.075  0.067 
 C5 #9      C4 #6       4.119   -0.067    0.062   -0.129    5.493  4.095  0.067 
 C5 #9      O2 #8       4.489   -0.044    0.012   -0.056   -6.683  3.955  0.064 
 C6 #10     C1 #2       3.801   -0.050    0.160   -0.210   -1.203  4.075  0.067 
 C6 #10     C2 #3       3.906   -0.062    0.114   -0.175   -6.333  4.075  0.067 
 C6 #10     C3 #5       4.071   -0.067    0.067   -0.134    0.000  4.075  0.067 
 C7 #11     S1 #1       4.059   -0.116    0.266   -0.381    3.014  4.286  0.134 
 C8 #12     S1 #1       4.580   -0.116    0.057   -0.173    3.567  4.286  0.134 
 C8 #12     C5 #9       2.798    3.910    5.747   -1.837   -1.331  4.193  0.068 
 C9 #13     S1 #1       4.072   -0.118    0.255   -0.373    3.004  4.286  0.134 
 C9 #13     C1 #2       4.528   -0.050    0.017   -0.067   -1.349  4.075  0.067 
 C9 #13     C6 #10      2.789    4.037    5.913   -1.876    1.974  4.193  0.068 
 C10 #14    C1 #2       3.280    0.355    0.900   -0.544   -1.391  4.075  0.067 
 C10 #14    C2 #3       3.998   -0.066    0.085   -0.151   -6.190  4.075  0.067 
 C10 #14    C4 #6       4.593   -0.048    0.015   -0.063   -9.719  4.095  0.067 
 C10 #14    C7 #11      2.789    4.043    5.921   -1.877    1.974  4.193  0.068 
 H1 #15     N1 #4       2.810    0.223    0.501   -0.277    0.000  3.563  0.030 
 H1 #15     C3 #5       3.526   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H1 #15     O1 #7       2.983    0.003    0.156   -0.152    0.000  3.368  0.034 
 H1 #15     O2 #8       2.652    0.266    0.591   -0.325    0.000  3.368  0.034 
 H1 #15     C5 #9       2.845    0.383    0.699   -0.316    0.000  3.793  0.025 
 H1 #15     C6 #10      4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H1 #15     C9 #13      4.031   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H1 #15     C10 #14     2.852    0.370    0.681   -0.311    0.000  3.793  0.025 
 H2 #16     S1 #1       3.178    0.218    0.571   -0.353    0.000  3.929  0.044 
 H2 #16     C4 #6       3.479   -0.025    0.047   -0.073    0.000  3.633  0.027 
 H2 #16     O1 #7       3.681   -0.028    0.011   -0.038    0.000  3.368  0.034 
 H2 #16     C5 #9       3.058    0.127    0.326   -0.199    0.000  3.793  0.025 
 H2 #16     C6 #10      3.450   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H2 #16     C10 #14     3.566   -0.020    0.054   -0.074    0.000  3.793  0.025 
 H2 #16     H1 #15      2.401    0.107    0.279   -0.172    0.000  2.970  0.022 
 H3 #17     C1 #2       2.736    0.083    0.296   -0.213    4.989  3.276  0.033 
 H3 #17     C3 #5       3.362   -0.032    0.024   -0.056    0.000  3.276  0.033 
 H3 #17     C4 #6       3.112   -0.027    0.068   -0.096   42.821  3.299  0.033 
 H3 #17     H1 #15      2.642   -0.018    0.043   -0.061    0.000  2.792  0.021 
 H3 #17     H2 #16      2.408    0.020    0.131   -0.111    0.000  2.792  0.021 
 H4 #18     C1 #2       3.420   -0.031    0.019   -0.050    4.005  3.276  0.033 
 H4 #18     C3 #5       2.593    0.234    0.535   -0.301    0.000  3.276  0.033 
 H4 #18     H2 #16      2.504   -0.004    0.082   -0.086    0.000  2.792  0.021 
 H5 #19     C1 #2       2.577    0.259    0.573   -0.314    5.290  3.276  0.033 
 H5 #19     C3 #5       2.674    0.136    0.383   -0.247    0.000  3.276  0.033 
 H5 #19     C4 #6       2.342    0.990    1.589   -0.599   56.594  3.299  0.033 
 H5 #19     O1 #7       1.490    2.849    3.865   -1.016  -87.320  2.494  0.019 
 H5 #19     H2 #16      2.910   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H6 #20     S1 #1       4.254   -0.037    0.016   -0.053    0.000  3.929  0.044 
 H6 #20     C1 #2       3.548   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H6 #20     N1 #4       2.607    0.634    1.083   -0.449    0.000  3.563  0.030 
 H6 #20     H2 #16      2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H6 #20     H4 #18      2.322    0.058    0.198   -0.140    0.000  2.792  0.021 
 H7 #21     S1 #1       3.419    0.027    0.247   -0.220    0.000  3.929  0.044 
 H7 #21     C1 #2       2.872    0.174    0.417   -0.243    0.000  3.599  0.028 
 H7 #21     N1 #4       2.781    0.264    0.560   -0.296    0.000  3.563  0.030 
 H7 #21     C4 #6       3.011    0.082    0.268   -0.186    0.000  3.633  0.027 
 H7 #21     O1 #7       2.647    0.274    0.602   -0.329    0.000  3.368  0.034 
 H7 #21     H2 #16      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #21     H5 #19      2.583   -0.014    0.056   -0.070    0.000  2.792  0.021 
 H8 #22     S1 #1       2.894    0.874    1.518   -0.644    0.000  3.929  0.044 
 H8 #22     C1 #2       2.955    0.102    0.304   -0.202    0.000  3.599  0.028 
 H8 #22     N1 #4       3.402   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H8 #22     C4 #6       3.833   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H8 #22     C5 #9       3.400   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H8 #22     C6 #10      3.290    0.018    0.142   -0.124    0.000  3.793  0.025 
 H8 #22     H2 #16      2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H9 #23     S1 #1       2.894    0.872    1.515   -0.643   -4.206  3.929  0.044 
 H9 #23     C3 #5       3.745   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H9 #23     C8 #12      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #23     C9 #13      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H9 #23     C10 #14     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H9 #23     H8 #22      2.776   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H10 #24    C5 #9       3.407   -0.005    0.094   -0.099    1.097  3.793  0.025 
 H10 #24    C9 #13      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H10 #24    C10 #14     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H10 #24    H9 #23      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H11 #25    C5 #9       3.886   -0.024    0.018   -0.042    1.285  3.793  0.025 
 H11 #25    C6 #10      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #25    C10 #14     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #25    H10 #24     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H12 #26    C5 #9       3.407   -0.005    0.094   -0.099    1.097  3.793  0.025 
 H12 #26    C6 #10      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H12 #26    C7 #11      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #26    H11 #25     2.482    0.053    0.191   -0.138    2.213  2.970  0.022 
 H13 #27    S1 #1       2.927    0.758    1.357   -0.599   -4.160  3.929  0.044 
 H13 #27    C1 #2       3.151    0.012    0.145   -0.133    1.930  3.599  0.028 
 H13 #27    C6 #10      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H13 #27    C7 #11      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H13 #27    C8 #12      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H13 #27    H1 #15      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H13 #27    H12 #26     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIKTUP

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S          11
       PI PAIR ON O OR S           9
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S          10
       PI PAIR ON O OR S          11
 SUBRING  2 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         2    C3 #3         2    C4 #4         1
 C5 #5         2    C6 #6         2    C7 #7         3    C8 #8         3
 O1 #9         6    O2 #10        6    O3 #11        6    O4 #12        7
 O5 #13        7    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=C    C3 #3       C=C    C4 #4       CR  
 C5 #5       C=C    C6 #6       C=C    C7 #7       C=OR   C8 #8       C=OR
 O1 #9       OC=C   O2 #10      OC=C   O3 #11      OR     O4 #12      O=CR
 O5 #13      O=CR   H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.698    C2 #2     -0.073    C3 #3     -0.124    C4 #4      0.698
 C5 #5     -0.073    C6 #6     -0.124    C7 #7      0.496    C8 #8      0.496
 O1 #9     -0.357    O2 #10    -0.357    O3 #11    -0.560    O4 #12    -0.570
 O5 #13    -0.570    H1 #14     0.000    H2 #15     0.150    H3 #16     0.000
 H4 #17     0.150    H5 #18     0.060    H6 #19     0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 O1 #9      0.000    O2 #10     0.000    O3 #11     0.000    O4 #12     0.000
 O5 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -36.16502
 
 Bond Stretching          0.89026
 Angle Bending            8.03536
 Out-of-Plane Bending     0.02085
 Stretch-Bend             0.53376
 Bond Torsion
     Rotatable Bonds     -3.17395
     Ring Bonds          -7.99313
     Total Torsion      -11.16708
 Nonbonded
     vdW Repulsion       46.04452
     vdW Attraction     -22.24719
     Net vdW             23.79733
 Electrostatic          -58.27548
 
     RMS gradient =  4.06E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C6 #6          1    2     0      1.494    1.482    0.012     0.046     4.539
 C1 #1      O1 #9          1    6     0      1.446    1.418    0.028     0.266     5.047
 C1 #1      O3 #11         1    6     0      1.435    1.418    0.017     0.102     5.047
 C1 #1      H1 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #2      C3 #3          2    2     0      1.338    1.333    0.005     0.017     9.505
 C2 #2      O1 #9          2    6     0      1.377    1.373    0.004     0.008     5.520
 C2 #2      H2 #15         2    5     0      1.082    1.083   -0.001     0.000     5.170
 C3 #3      C4 #4          2    1     0      1.494    1.482    0.012     0.046     4.539
 C3 #3      C7 #7          2    3     1      1.469    1.468    0.001     0.001     4.565
 C4 #4      O2 #10         1    6     0      1.446    1.418    0.028     0.265     5.047
 C4 #4      O3 #11         1    6     0      1.435    1.418    0.017     0.102     5.047
 C4 #4      H3 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      C6 #6          2    2     0      1.338    1.333    0.005     0.017     9.505
 C5 #5      O2 #10         2    6     0      1.377    1.373    0.004     0.008     5.520
 C5 #5      H4 #17         2    5     0      1.082    1.083   -0.001     0.000     5.170
 C6 #6      C8 #8          2    3     1      1.469    1.468    0.001     0.001     4.565
 C7 #7      O4 #12         3    7     0      1.224    1.222    0.002     0.004    12.950
 C7 #7      H5 #18         3    5     0      1.103    1.101    0.002     0.001     4.650
 C8 #8      O5 #13         3    7     0      1.224    1.222    0.002     0.004    12.950
 C8 #8      H6 #19         3    5     0      1.103    1.101    0.002     0.001     4.650

      TOTAL BOND STRAIN ENERGY =     0.8903


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C6   C1 #1      O1     2    1    6    0     110.766    108.699      2.067      0.099      1.074
 C6   C1 #1      O3     2    1    6    0     108.551    108.699     -0.148      0.001      1.074
 C6   C1 #1      H1     2    1    5    0     111.021    110.292      0.729      0.007      0.632
 O1   C1 #1      O3     6    1    6    0     112.530    111.368      1.162      0.034      1.156
 O1   C1 #1      H1     6    1    5    0     107.362    108.577     -1.215      0.025      0.781
 O3   C1 #1      H1     6    1    5    0     106.549    108.577     -2.028      0.071      0.781
 C3   C2 #2      O1     2    2    6    0     123.059    121.267      1.792      0.078      1.117
 C3   C2 #2      H2     2    2    5    0     126.080    121.004      5.076      0.292      0.535
 O1   C2 #2      H2     6    2    5    0     110.859    108.757      2.102      0.056      0.589
 C2   C3 #3      C4     2    2    1    0     120.124    122.141     -2.017      0.061      0.672
 C2   C3 #3      C7     2    2    3    1     120.430    111.297      9.133      0.933      0.545
 C4   C3 #3      C7     1    2    3    1     119.391    116.104      3.287      0.162      0.698
 C3   C4 #4      O2     2    1    6    0     110.766    108.699      2.067      0.099      1.074
 C3   C4 #4      O3     2    1    6    0     108.551    108.699     -0.148      0.001      1.074
 C3   C4 #4      H3     2    1    5    0     111.021    110.292      0.729      0.007      0.632
 O2   C4 #4      O3     6    1    6    0     112.530    111.368      1.162      0.034      1.156
 O2   C4 #4      H3     6    1    5    0     107.362    108.577     -1.215      0.025      0.781
 O3   C4 #4      H3     6    1    5    0     106.548    108.577     -2.029      0.071      0.781
 C6   C5 #5      O2     2    2    6    0     123.060    121.267      1.793      0.078      1.117
 C6   C5 #5      H4     2    2    5    0     126.081    121.004      5.077      0.292      0.535
 O2   C5 #5      H4     6    2    5    0     110.858    108.757      2.101      0.056      0.589
 C1   C6 #6      C5     1    2    2    0     120.124    122.141     -2.017      0.061      0.672
 C1   C6 #6      C8     1    2    3    1     119.391    116.104      3.287      0.162      0.698
 C5   C6 #6      C8     2    2    3    1     120.430    111.297      9.133      0.933      0.545
 C3   C7 #7      O4     2    3    7    1     122.453    122.623     -0.170      0.001      0.936
 C3   C7 #7      H5     2    3    5    1     116.010    115.350      0.660      0.009      0.901
 O4   C7 #7      H5     7    3    5    0     121.535    123.439     -1.904      0.054      0.670
 C6   C8 #8      O5     2    3    7    1     122.453    122.623     -0.170      0.001      0.936
 C6   C8 #8      H6     2    3    5    1     116.011    115.350      0.661      0.009      0.901
 O5   C8 #8      H6     7    3    5    0     121.535    123.439     -1.904      0.054      0.670
 C1   O1 #9      C2     1    6    2    0     113.997    103.614     10.383      2.120      0.967
 C4   O2 #10     C5     1    6    2    0     113.997    103.614     10.383      2.120      0.967
 C1   O3 #11     C4     1    6    1    0     108.047    106.926      1.121      0.033      1.197

     TOTAL ANGLE STRAIN ENERGY =     8.0354


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C6   C1 #1      O1     2    1    6    0     110.766      2.067      0.012      0.011      0.183
 O1   C1 #1      C6     6    1    2    0     110.766      2.067      0.028      0.056      0.387
 C6   C1 #1      O3     2    1    6    0     108.551     -0.148      0.012     -0.001      0.183
 O3   C1 #1      C6     6    1    2    0     108.551     -0.148      0.017     -0.002      0.387
 C6   C1 #1      H1     2    1    5    0     111.021      0.729      0.012      0.005      0.234
 H1   C1 #1      C6     5    1    2    0     111.021      0.729      0.002      0.000      0.088
 O1   C1 #1      O3     6    1    6    0     112.530      1.162      0.028      0.026      0.320
 O3   C1 #1      O1     6    1    6    0     112.530      1.162      0.017      0.016      0.320
 O1   C1 #1      H1     6    1    5    0     107.362     -1.215      0.028     -0.037      0.436
 H1   C1 #1      O1     5    1    6    0     107.362     -1.215      0.002      0.000      0.013
 O3   C1 #1      H1     6    1    5    0     106.549     -2.028      0.017     -0.038      0.436
 H1   C1 #1      O3     5    1    6    0     106.549     -2.028      0.002      0.000      0.013
 C3   C2 #2      O1     2    2    6    0     123.059      1.792      0.005      0.003      0.118
 O1   C2 #2      C3     6    2    2    0     123.059      1.792      0.004      0.011      0.576
 C3   C2 #2      H2     2    2    5    0     126.080      5.076      0.005      0.013      0.207
 H2   C2 #2      C3     5    2    2    0     126.080      5.076     -0.001     -0.002      0.157
 O1   C2 #2      H2     6    2    5    0     110.859      2.102      0.004      0.012      0.502
 H2   C2 #2      O1     5    2    6    0     110.859      2.102     -0.001     -0.001      0.213
 C2   C3 #3      C4     2    2    1    0     120.124     -2.017      0.005     -0.005      0.207
 C4   C3 #3      C2     1    2    2    0     120.124     -2.017      0.012     -0.012      0.203
 C2   C3 #3      C7     2    2    3    2     120.430      9.133      0.005      0.018      0.155
 C7   C3 #3      C2     3    2    2    2     120.430      9.133      0.001      0.003      0.112
 C4   C3 #3      C7     1    2    3    2     119.391      3.287      0.012      0.024      0.244
 C7   C3 #3      C4     3    2    1    2     119.391      3.287      0.001      0.003      0.292
 C3   C4 #4      O2     2    1    6    0     110.766      2.067      0.012      0.011      0.183
 O2   C4 #4      C3     6    1    2    0     110.766      2.067      0.028      0.056      0.387
 C3   C4 #4      O3     2    1    6    0     108.551     -0.148      0.012     -0.001      0.183
 O3   C4 #4      C3     6    1    2    0     108.551     -0.148      0.017     -0.002      0.387
 C3   C4 #4      H3     2    1    5    0     111.021      0.729      0.012      0.005      0.234
 H3   C4 #4      C3     5    1    2    0     111.021      0.729      0.002      0.000      0.088
 O2   C4 #4      O3     6    1    6    0     112.530      1.162      0.028      0.026      0.320
 O3   C4 #4      O2     6    1    6    0     112.530      1.162      0.017      0.016      0.320
 O2   C4 #4      H3     6    1    5    0     107.362     -1.215      0.028     -0.037      0.436
 H3   C4 #4      O2     5    1    6    0     107.362     -1.215      0.002      0.000      0.013
 O3   C4 #4      H3     6    1    5    0     106.548     -2.029      0.017     -0.038      0.436
 H3   C4 #4      O3     5    1    6    0     106.548     -2.029      0.002      0.000      0.013
 C6   C5 #5      O2     2    2    6    0     123.060      1.793      0.005      0.003      0.118
 O2   C5 #5      C6     6    2    2    0     123.060      1.793      0.004      0.011      0.576
 C6   C5 #5      H4     2    2    5    0     126.081      5.077      0.005      0.013      0.207
 H4   C5 #5      C6     5    2    2    0     126.081      5.077     -0.001     -0.002      0.157
 O2   C5 #5      H4     6    2    5    0     110.858      2.101      0.004      0.012      0.502
 H4   C5 #5      O2     5    2    6    0     110.858      2.101     -0.001     -0.001      0.213
 C1   C6 #6      C5     1    2    2    0     120.124     -2.017      0.012     -0.012      0.203
 C5   C6 #6      C1     2    2    1    0     120.124     -2.017      0.005     -0.005      0.207
 C1   C6 #6      C8     1    2    3    2     119.391      3.287      0.012      0.024      0.244
 C8   C6 #6      C1     3    2    1    2     119.391      3.287      0.001      0.003      0.292
 C5   C6 #6      C8     2    2    3    2     120.430      9.133      0.005      0.018      0.155
 C8   C6 #6      C5     3    2    2    2     120.430      9.133      0.001      0.003      0.112
 C3   C7 #7      O4     2    3    7    1     122.453     -0.170      0.001      0.000      0.214
 O4   C7 #7      C3     7    3    2    1     122.453     -0.170      0.002     -0.001      0.794
 C3   C7 #7      H5     2    3    5    1     116.010      0.660      0.001      0.001      0.407
 H5   C7 #7      C3     5    3    2    1     116.010      0.660      0.002      0.001      0.159
 O4   C7 #7      H5     7    3    5    0     121.535     -1.904      0.002     -0.008      0.805
 H5   C7 #7      O4     5    3    7    0     121.535     -1.904      0.002      0.000      0.032
 C6   C8 #8      O5     2    3    7    1     122.453     -0.170      0.001      0.000      0.214
 O5   C8 #8      C6     7    3    2    1     122.453     -0.170      0.002     -0.001      0.794
 C6   C8 #8      H6     2    3    5    1     116.011      0.661      0.001      0.001      0.407
 H6   C8 #8      C6     5    3    2    1     116.011      0.661      0.002      0.001      0.159
 O5   C8 #8      H6     7    3    5    0     121.535     -1.904      0.002     -0.008      0.805
 H6   C8 #8      O5     5    3    7    0     121.535     -1.904      0.002      0.000      0.032
 C1   O1 #9      C2     1    6    2    0     113.997     10.383      0.028      0.114      0.157
 C2   O1 #9      C1     2    6    1    0     113.997     10.383      0.004      0.043      0.375
 C4   O2 #10     C5     1    6    2    0     113.997     10.383      0.028      0.114      0.157
 C5   O2 #10     C4     2    6    1    0     113.997     10.383      0.004      0.043      0.375
 C1   O3 #11     C4     1    6    1    0     108.047      1.121      0.017      0.015      0.309
 C4   O3 #11     C1     1    6    1    0     108.047      1.121      0.017      0.015      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5338


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C2   O1   H2 #15         2  2  6  5        -0.427       0.000      0.027
 C3   C2   H2   O1 #9          2  2  5  6         0.443       0.000      0.027
 O1   C2   H2   C3 #3          6  2  5  2        -0.383       0.000      0.027
 C2   C3   C4   C7 #7          2  2  1  3        -2.338       0.003      0.026
 C2   C3   C7   C4 #4          2  2  3  1         2.345       0.003      0.026
 C4   C3   C7   C2 #2          1  2  3  2        -2.321       0.003      0.026
 C6   C5   O2   H4 #17         2  2  6  5        -0.426       0.000      0.027
 C6   C5   H4   O2 #10         2  2  5  6         0.441       0.000      0.027
 O2   C5   H4   C6 #6          6  2  5  2        -0.382       0.000      0.027
 C1   C6   C5   C8 #8          1  2  2  3         2.338       0.003      0.026
 C1   C6   C8   C5 #5          1  2  3  2        -2.321       0.003      0.026
 C5   C6   C8   C1 #1          2  2  3  1         2.345       0.003      0.026
 C3   C7   O4   H5 #18         2  3  7  5        -0.334       0.000      0.113
 C3   C7   H5   O4 #12         2  3  5  7         0.314       0.000      0.113
 O4   C7   H5   C3 #3          7  3  5  2        -0.331       0.000      0.113
 C6   C8   O5   H6 #19         2  3  7  5        -0.334       0.000      0.113
 C6   C8   H6   O5 #13         2  3  5  7         0.313       0.000      0.113
 O5   C8   H6   C6 #6          7  3  5  2        -0.330       0.000      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0208


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C6 #6      C5 #5      O2        1   2   2   6     0       2.923     0.031   0.000  12.000   0.000
 C1   C6 #6      C5 #5      H4        1   2   2   5     0    -177.603     0.021   0.000  12.000   0.000
 C1   C6 #6      C8 #8      O5        1   2   3   7     1       0.679    -0.719  -0.401   2.028  -0.318
 C1   C6 #6      C8 #8      H6        1   2   3   5     1    -179.693     0.000   0.497   2.405   0.357
 C1   O1 #9      C2 #2      C3        1   6   2   2     0       2.699    -2.993  -1.953   3.953  -1.055
 C1   O1 #9      C2 #2      H2        1   6   2   5     0    -176.844     0.021   1.951   3.936   1.130
 C1   O3 #11     C4 #4      C3        1   6   1   2     0     -56.990     0.001   0.000   0.000   0.200
 C1   O3 #11     C4 #4      O2        1   6   1   6     0      65.973    -0.414   0.229  -0.710   0.722
 C1   O3 #11     C4 #4      H3        1   6   1   5     0    -176.622     0.006   0.571   0.319   0.570
 C2   C3 #3      C4 #4      O2        2   2   1   6     0     -98.994    -0.293   0.425   0.168  -0.875
 C2   C3 #3      C4 #4      O3        2   2   1   6     0      25.027    -0.115   0.425   0.168  -0.875
 C2   C3 #3      C4 #4      H3        2   2   1   5     0     141.823    -0.482   0.501  -0.410  -0.535
 C2   C3 #3      C7 #7      O4        2   2   3   7     1    -176.628     0.007   0.362   1.978   0.000
 C2   C3 #3      C7 #7      H5        2   2   3   5     1       3.000    -0.876  -0.295   2.024  -0.590
 C2   O1 #9      C1 #1      C6        2   6   1   2     0      84.620     0.072   0.000   0.000   0.200
 C2   O1 #9      C1 #1      O3        2   6   1   6     0     -37.092     0.064   0.000   0.000   0.200
 C2   O1 #9      C1 #1      H1        2   6   1   5     0    -154.015     0.121   0.000   0.000   0.306
 C3   C4 #4      O2 #10     C5        2   1   6   2     0      84.620     0.072   0.000   0.000   0.200
 C4   C3 #3      C2 #2      O1        1   2   2   6     0       2.924     0.031   0.000  12.000   0.000
 C4   C3 #3      C2 #2      H2        1   2   2   5     0    -177.605     0.021   0.000  12.000   0.000
 C4   C3 #3      C7 #7      O4        1   2   3   7     1       0.679    -0.719  -0.401   2.028  -0.318
 C4   C3 #3      C7 #7      H5        1   2   3   5     1    -179.693     0.000   0.497   2.405   0.357
 C4   O2 #10     C5 #5      C6        1   6   2   2     0       2.700    -2.993  -1.953   3.953  -1.055
 C4   O2 #10     C5 #5      H4        1   6   2   5     0    -176.844     0.021   1.951   3.936   1.130
 C4   O3 #11     C1 #1      C6        1   6   1   2     0     -56.990     0.001   0.000   0.000   0.200
 C4   O3 #11     C1 #1      O1        1   6   1   6     0      65.972    -0.414   0.229  -0.710   0.722
 C4   O3 #11     C1 #1      H1        1   6   1   5     0    -176.622     0.006   0.571   0.319   0.570
 C5   C6 #6      C1 #1      O1        2   2   1   6     0     -98.993    -0.293   0.425   0.168  -0.875
 C5   C6 #6      C1 #1      O3        2   2   1   6     0      25.027    -0.115   0.425   0.168  -0.875
 C5   C6 #6      C1 #1      H1        2   2   1   5     0     141.823    -0.482   0.501  -0.410  -0.535
 C5   C6 #6      C8 #8      O5        2   2   3   7     1    -176.629     0.007   0.362   1.978   0.000
 C5   C6 #6      C8 #8      H6        2   2   3   5     1       2.999    -0.876  -0.295   2.024  -0.590
 C5   O2 #10     C4 #4      O3        2   6   1   6     0     -37.093     0.064   0.000   0.000   0.200
 C5   O2 #10     C4 #4      H3        2   6   1   5     0    -154.015     0.121   0.000   0.000   0.306
 C7   C3 #3      C2 #2      O1        3   2   2   6     0    -179.788     0.000   0.000  12.000   0.000
 C7   C3 #3      C2 #2      H2        3   2   2   5     0      -0.317     0.000   0.000  12.000   0.000
 C7   C3 #3      C4 #4      O2        3   2   1   6     2      83.690     0.000   0.000   0.000   0.000
 C7   C3 #3      C4 #4      O3        3   2   1   6     2    -152.289     0.000   0.000   0.000   0.000
 C7   C3 #3      C4 #4      H3        3   2   1   5     2     -35.494    -0.039   0.000   0.000  -0.108
 C8   C6 #6      C1 #1      O1        3   2   1   6     2      83.690     0.000   0.000   0.000   0.000
 C8   C6 #6      C1 #1      O3        3   2   1   6     2    -152.289     0.000   0.000   0.000   0.000
 C8   C6 #6      C1 #1      H1        3   2   1   5     2     -35.493    -0.039   0.000   0.000  -0.108
 C8   C6 #6      C5 #5      O2        3   2   2   6     0    -179.789     0.000   0.000  12.000   0.000
 C8   C6 #6      C5 #5      H4        3   2   2   5     0      -0.315     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =   -11.1671


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -37.652    23.797    46.045   -22.247   -58.275    -3.174

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       2.703    4.066    5.939   -1.872   -7.819  4.075  0.067 
 C5 #5      C2 #2       3.474    0.204    0.665   -0.461    0.506  4.193  0.068 
 C5 #5      C3 #3       3.104    1.250    2.199   -0.950    0.717  4.193  0.068 
 C6 #6      C2 #2       3.104    1.249    2.199   -0.950    0.717  4.193  0.068 
 C6 #6      C3 #3       3.228    0.738    1.478   -0.739    1.553  4.193  0.068 
 C6 #6      C4 #4       2.703    4.066    5.939   -1.872   -7.819  4.075  0.067 
 C7 #7      C1 #1       4.172   -0.062    0.035   -0.096   27.217  3.961  0.068 
 C7 #7      C5 #5       4.179   -0.066    0.052   -0.117   -2.853  4.095  0.067 
 C7 #7      C6 #6       4.566   -0.049    0.016   -0.066   -4.414  4.095  0.067 
 C8 #8      C2 #2       4.179   -0.066    0.052   -0.117   -2.853  4.095  0.067 
 C8 #8      C3 #3       4.566   -0.049    0.016   -0.066   -4.414  4.095  0.067 
 C8 #8      C4 #4       4.172   -0.062    0.035   -0.096   27.217  3.961  0.068 
 O1 #9      C4 #4       2.843    0.986    1.832   -0.846  -21.439  3.771  0.068 
 O1 #9      C5 #5       3.291    0.153    0.554   -0.402    1.949  3.936  0.063 
 O1 #9      C7 #7       3.727   -0.066    0.086   -0.152  -11.656  3.799  0.067 
 O1 #9      C8 #8       3.244    0.090    0.465   -0.375  -13.365  3.799  0.067 
 O2 #10     C1 #1       2.843    0.986    1.832   -0.846  -21.439  3.771  0.068 
 O2 #10     C2 #2       3.291    0.153    0.554   -0.402    1.949  3.936  0.063 
 O2 #10     C7 #7       3.244    0.090    0.465   -0.375  -13.365  3.799  0.067 
 O2 #10     C8 #8       3.727   -0.066    0.086   -0.152  -11.656  3.799  0.067 
 O2 #10     O1 #9       3.551   -0.076    0.078   -0.155   11.733  3.558  0.076 
 O3 #11     C2 #2       2.685    2.899    4.375   -1.476    3.737  3.936  0.063 
 O3 #11     C5 #5       2.685    2.899    4.375   -1.476    3.737  3.936  0.063 
 O3 #11     C7 #7       3.703   -0.066    0.093   -0.159  -18.418  3.799  0.067 
 O3 #11     C8 #8       3.703   -0.066    0.093   -0.159  -18.418  3.799  0.067 
 O4 #12     C2 #2       3.555   -0.025    0.204   -0.229    2.886  3.916  0.061 
 O4 #12     C4 #4       2.872    0.770    1.515   -0.746  -33.921  3.747  0.067 
 O4 #12     O2 #10      3.369   -0.069    0.136   -0.205   19.748  3.526  0.076 
 O5 #13     C1 #1       2.872    0.770    1.515   -0.746  -33.921  3.747  0.067 
 O5 #13     C5 #5       3.555   -0.025    0.204   -0.229    2.886  3.916  0.061 
 O5 #13     O1 #9       3.369   -0.069    0.136   -0.205   19.748  3.526  0.076 
 H1 #14     C2 #2       3.237    0.034    0.171   -0.138    0.000  3.793  0.025 
 H1 #14     C3 #3       3.710   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H1 #14     C4 #4       3.259   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H1 #14     C5 #5       3.284    0.019    0.145   -0.125    0.000  3.793  0.025 
 H1 #14     C8 #8       2.712    0.456    0.820   -0.365    0.000  3.633  0.027 
 H1 #14     O5 #13      2.606    0.241    0.563   -0.322    0.000  3.280  0.036 
 H2 #15     C1 #1       3.311   -0.017    0.080   -0.097    7.762  3.599  0.028 
 H2 #15     C4 #4       3.481   -0.027    0.043   -0.070    7.387  3.599  0.028 
 H2 #15     C6 #6       3.999   -0.022    0.012   -0.035   -1.523  3.793  0.025 
 H2 #15     C7 #7       2.748    0.383    0.718   -0.335    6.618  3.633  0.027 
 H3 #16     C1 #1       3.259   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H3 #16     C2 #2       3.284    0.019    0.145   -0.125    0.000  3.793  0.025 
 H3 #16     C5 #5       3.237    0.034    0.171   -0.138    0.000  3.793  0.025 
 H3 #16     C6 #6       3.710   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H3 #16     C7 #7       2.712    0.456    0.820   -0.365    0.000  3.633  0.027 
 H3 #16     O4 #12      2.606    0.241    0.563   -0.322    0.000  3.280  0.036 
 H4 #17     C1 #1       3.481   -0.027    0.043   -0.070    7.387  3.599  0.028 
 H4 #17     C3 #3       3.999   -0.022    0.012   -0.035   -1.523  3.793  0.025 
 H4 #17     C4 #4       3.311   -0.017    0.080   -0.097    7.762  3.599  0.028 
 H4 #17     C8 #8       2.748    0.383    0.718   -0.335    6.618  3.633  0.027 
 H5 #18     C2 #2       2.636    0.938    1.452   -0.514   -0.408  3.793  0.025 
 H5 #18     C4 #4       3.532   -0.028    0.036   -0.063    2.913  3.599  0.028 
 H5 #18     H2 #15      2.485    0.052    0.189   -0.137    1.179  2.970  0.022 
 H6 #19     C1 #1       3.532   -0.028    0.036   -0.063    2.913  3.599  0.028 
 H6 #19     C5 #5       2.636    0.938    1.452   -0.514   -0.408  3.793  0.025 
 H6 #19     H4 #17      2.485    0.052    0.189   -0.137    1.179  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIMJIV

 RING  1 HAS   4 SUBRINGS
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  4 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL3 #2       12    CL4 #3       12    CL11 #4      12
 N1 #5         9    C1 #6         1    C3 #7         3    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C10 #14       1    C11 #15       1    C12 #16       1
 H5 #17        5    H6 #18        5    H71 #19       5    H72 #20       5
 H81 #21       5    H82 #22       5    H9 #23        5    H10 #24       5
 H11 #25       5    H121 #26      5    H122 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL3 #2      CL     CL4 #3      CL     CL11 #4     CL  
 N1 #5       N=C    C1 #6       CR     C3 #7       C=N    C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C10 #14     CR     C11 #15     CR     C12 #16     CR  
 H5 #17      HC     H6 #18      HC     H71 #19     HC     H72 #20     HC  
 H81 #21     HC     H82 #22     HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H121 #26    HC     H122 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL3 #2    -0.209    CL4 #3    -0.290    CL11 #4   -0.290
 N1 #5     -0.696    C1 #6      0.536    C3 #7      0.598    C4 #8      0.351
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.290    C12 #16    0.000
 H5 #17     0.000    H6 #18     0.000    H71 #19    0.000    H72 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H121 #26   0.000    H122 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL3 #2     0.000    CL4 #3     0.000    CL11 #4    0.000
 N1 #5      0.000    C1 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    C12 #16    0.000
 H5 #17     0.000    H6 #18     0.000    H71 #19    0.000    H72 #20    0.000
 H81 #21    0.000    H82 #22    0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H121 #26   0.000    H122 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     85.50402
 
 Bond Stretching          5.81323
 Angle Bending           51.01630
 Out-of-Plane Bending     0.05902
 Stretch-Bend            -4.07978
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           5.56463
     Total Torsion        5.56463
 Nonbonded
     vdW Repulsion       64.35566
     vdW Attraction     -42.78821
     Net vdW             21.56745
 Electrostatic            5.56315
 
     RMS gradient =  8.92E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #6         12    1     0      1.751    1.773   -0.022     0.113     2.974
 CL3 #2     C3 #7         12    3     0      1.693    1.715   -0.022     0.123     3.449
 CL4 #3     C4 #8         12    1     0      1.743    1.773   -0.030     0.204     2.974
 CL11 #4    C11 #15       12    1     0      1.783    1.773    0.010     0.021     2.974
 N1 #5      C1 #6          9    1     0      1.491    1.458    0.033     0.354     4.763
 N1 #5      C3 #7          9    3     0      1.306    1.290    0.016     0.180    10.077
 C1 #6      C10 #14        1    1     0      1.553    1.508    0.045     0.562     4.258
 C1 #6      C11 #15        1    1     0      1.548    1.508    0.040     0.451     4.258
 C3 #7      C4 #8          3    1     0      1.500    1.492    0.008     0.017     4.190
 C4 #8      C5 #9          1    1     0      1.549    1.508    0.041     0.468     4.258
 C4 #8      C11 #15        1    1     0      1.536    1.508    0.028     0.235     4.258
 C5 #9      C6 #10         1    1     0      1.546    1.508    0.038     0.406     4.258
 C5 #9      C10 #14        1    1     0      1.554    1.508    0.046     0.598     4.258
 C5 #9      H5 #17         1    5     0      1.099    1.093    0.006     0.013     4.766
 C6 #10     C7 #11         1    1     0      1.549    1.508    0.041     0.465     4.258
 C6 #10     C12 #16        1    1     0      1.532    1.508    0.024     0.169     4.258
 C6 #10     H6 #18         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C7 #11     C8 #12         1    1     0      1.546    1.508    0.038     0.409     4.258
 C7 #11     H71 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #11     H72 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     C9 #13         1    1     0      1.548    1.508    0.040     0.462     4.258
 C8 #12     H81 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H82 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     C10 #14        1    1     0      1.544    1.508    0.036     0.369     4.258
 C9 #13     C12 #16        1    1     0      1.530    1.508    0.022     0.138     4.258
 C9 #13     H9 #23         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C10 #14    H10 #24        1    5     0      1.099    1.093    0.006     0.013     4.766
 C11 #15    H11 #25        1    5     0      1.096    1.093    0.003     0.004     4.766
 C12 #16    H121 #26       1    5     0      1.085    1.093   -0.008     0.023     4.766
 C12 #16    H122 #27       1    5     0      1.098    1.093    0.005     0.007     4.766

      TOTAL BOND STRAIN ENERGY =     5.8132


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #5      C3     1    9    3    0     100.008    106.409     -6.401      0.824      0.878
 CL1  C1 #6      N1    12    1    9    0     111.378    109.152      2.226      0.125      1.173
 CL1  C1 #6      C10   12    1    1    0     112.738    108.679      4.059      0.371      1.056
 CL1  C1 #6      C11   12    1    1    0     116.037    108.679      7.358      1.189      1.056
 N1   C1 #6      C10    9    1    1    0     111.010    108.194      2.816      0.194      1.136
 N1   C1 #6      C11    9    1    1    0     104.211    108.194     -3.983      0.406      1.136
 C10  C1 #6      C11    1    1    1    0     100.746    109.608     -8.862      1.556      0.851
 CL3  C3 #7      N1    12    3    9    0     121.637    118.046      3.591      0.291      1.056
 CL3  C3 #7      C4    12    3    1    0     123.892    113.972      9.920      2.022      1.007
 N1   C3 #7      C4     9    3    1    0     114.402    119.788     -5.386      0.645      0.978
 CL4  C4 #8      C3    12    1    3    0     117.048    106.064     10.984      2.774      1.136
 CL4  C4 #8      C5    12    1    1    0     113.957    108.679      5.278      0.621      1.056
 CL4  C4 #8      C11   12    1    1    0     116.781    108.679      8.102      1.434      1.056
 C3   C4 #8      C5     3    1    1    0     109.566    107.517      2.049      0.070      0.777
 C3   C4 #8      C11    3    1    1    0      95.952    107.517    -11.565      2.462      0.777
 C5   C4 #8      C11    1    1    1    0     101.169    109.608     -8.439      1.407      0.851
 C4   C5 #9      C6     1    1    1    0     122.326    109.608     12.718      2.750      0.851
 C4   C5 #9      C10    1    1    1    0     101.963    109.608     -7.645      1.149      0.851
 C4   C5 #9      H5     1    1    5    0     108.871    110.549     -1.678      0.040      0.636
 C6   C5 #9      C10    1    1    1    0     102.664    109.608     -6.944      0.943      0.851
 C6   C5 #9      H5     1    1    5    0     110.184    110.549     -0.365      0.002      0.636
 C10  C5 #9      H5     1    1    5    0     109.879    110.549     -0.670      0.006      0.636
 C5   C6 #10     C7     1    1    1    0     106.792    109.608     -2.816      0.151      0.851
 C5   C6 #10     C12    1    1    1    0     105.432    109.608     -4.176      0.335      0.851
 C5   C6 #10     H6     1    1    5    0     114.521    110.549      3.972      0.214      0.636
 C7   C6 #10     C12    1    1    1    0      99.080    109.608    -10.528      2.220      0.851
 C7   C6 #10     H6     1    1    5    0     113.562    110.549      3.013      0.124      0.636
 C12  C6 #10     H6     1    1    5    0     115.925    110.549      5.376      0.388      0.636
 C6   C7 #11     C8     1    1    1    0     102.942    109.608     -6.666      0.867      0.851
 C6   C7 #11     H71    1    1    5    0     110.821    110.549      0.272      0.001      0.636
 C6   C7 #11     H72    1    1    5    0     112.951    110.549      2.402      0.079      0.636
 C8   C7 #11     H71    1    1    5    0     110.021    110.549     -0.528      0.004      0.636
 C8   C7 #11     H72    1    1    5    0     112.068    110.549      1.519      0.032      0.636
 H71  C7 #11     H72    5    1    5    0     108.006    108.836     -0.830      0.008      0.516
 C7   C8 #12     C9     1    1    1    0     102.986    109.608     -6.622      0.856      0.851
 C7   C8 #12     H81    1    1    5    0     110.009    110.549     -0.540      0.004      0.636
 C7   C8 #12     H82    1    1    5    0     112.054    110.549      1.505      0.031      0.636
 C9   C8 #12     H81    1    1    5    0     110.839    110.549      0.290      0.001      0.636
 C9   C8 #12     H82    1    1    5    0     112.891    110.549      2.342      0.075      0.636
 H81  C8 #12     H82    5    1    5    0     108.029    108.836     -0.807      0.007      0.516
 C8   C9 #13     C10    1    1    1    0     107.002    109.608     -2.606      0.129      0.851
 C8   C9 #13     C12    1    1    1    0      99.227    109.608    -10.381      2.156      0.851
 C8   C9 #13     H9     1    1    5    0     113.585    110.549      3.036      0.126      0.636
 C10  C9 #13     C12    1    1    1    0     105.102    109.608     -4.506      0.391      0.851
 C10  C9 #13     H9     1    1    5    0     114.494    110.549      3.945      0.211      0.636
 C12  C9 #13     H9     1    1    5    0     115.920    110.549      5.371      0.387      0.636
 C1   C10 #14    C5     1    1    1    0     101.656    109.608     -7.952      1.245      0.851
 C1   C10 #14    C9     1    1    1    0     122.494    109.608     12.886      2.819      0.851
 C1   C10 #14    H10    1    1    5    0     108.899    110.549     -1.650      0.038      0.636
 C5   C10 #14    C9     1    1    1    0     103.006    109.608     -6.602      0.851      0.851
 C5   C10 #14    H10    1    1    5    0     109.665    110.549     -0.884      0.011      0.636
 C9   C10 #14    H10    1    1    5    0     110.118    110.549     -0.431      0.003      0.636
 CL11 C11 #15    C1    12    1    1    0     115.748    108.679      7.069      1.100      1.056
 CL11 C11 #15    C4    12    1    1    0     115.417    108.679      6.738      1.002      1.056
 CL11 C11 #15    H11   12    1    5    0     107.593    108.162     -0.569      0.005      0.698
 C1   C11 #15    C4     1    1    1    0      90.421    109.608    -19.187      7.788      0.851
 C1   C11 #15    H11    1    1    5    0     113.462    110.549      2.913      0.116      0.636
 C4   C11 #15    H11    1    1    5    0     113.709    110.549      3.160      0.136      0.636
 C6   C12 #16    C9     1    1    1    0      94.083    109.608    -15.525      4.984      0.851
 C6   C12 #16    H121   1    1    5    0     115.895    110.549      5.346      0.384      0.636
 C6   C12 #16    H122   1    1    5    0     112.533    110.549      1.984      0.054      0.636
 C9   C12 #16    H121   1    1    5    0     115.147    110.549      4.598      0.285      0.636
 C9   C12 #16    H122   1    1    5    0     112.593    110.549      2.044      0.057      0.636
 H121 C12 #16    H122   5    1    5    0     106.517    108.836     -2.319      0.062      0.516

     TOTAL ANGLE STRAIN ENERGY =    51.0163


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #5      C3     1    9    3    0     100.008     -6.401      0.033     -0.174      0.326
 C3   N1 #5      C1     3    9    1    0     100.008     -6.401      0.016     -0.149      0.580
 CL1  C1 #6      N1    12    1    9    0     111.378      2.226     -0.022     -0.063      0.500
 N1   C1 #6      CL1    9    1   12    0     111.378      2.226      0.033      0.056      0.300
 CL1  C1 #6      C10   12    1    1    0     112.738      4.059     -0.022     -0.089      0.386
 C10  C1 #6      CL1    1    1   12    0     112.738      4.059      0.045      0.080      0.176
 CL1  C1 #6      C11   12    1    1    0     116.037      7.358     -0.022     -0.160      0.386
 C11  C1 #6      CL1    1    1   12    0     116.037      7.358      0.040      0.130      0.176
 N1   C1 #6      C10    9    1    1    0     111.010      2.816      0.033      0.070      0.300
 C10  C1 #6      N1     1    1    9    0     111.010      2.816      0.045      0.095      0.300
 N1   C1 #6      C11    9    1    1    0     104.211     -3.983      0.033     -0.100      0.300
 C11  C1 #6      N1     1    1    9    0     104.211     -3.983      0.040     -0.120      0.300
 C10  C1 #6      C11    1    1    1    0     100.746     -8.862      0.045     -0.205      0.206
 C11  C1 #6      C10    1    1    1    0     100.746     -8.862      0.040     -0.183      0.206
 CL3  C3 #7      N1    12    3    9    0     121.637      3.591     -0.022     -0.098      0.500
 N1   C3 #7      CL3    9    3   12    0     121.637      3.591      0.016      0.043      0.300
 CL3  C3 #7      C4    12    3    1    0     123.892      9.920     -0.022     -0.271      0.500
 C4   C3 #7      CL3    1    3   12    0     123.892      9.920      0.008      0.056      0.300
 N1   C3 #7      C4     9    3    1    0     114.402     -5.386      0.016     -0.065      0.300
 C4   C3 #7      N1     1    3    9    0     114.402     -5.386      0.008     -0.030      0.300
 CL4  C4 #8      C3    12    1    3    0     117.048     10.984     -0.030     -0.414      0.500
 C3   C4 #8      CL4    3    1   12    0     117.048     10.984      0.008      0.062      0.300
 CL4  C4 #8      C5    12    1    1    0     113.957      5.278     -0.030     -0.153      0.386
 C5   C4 #8      CL4    1    1   12    0     113.957      5.278      0.041      0.095      0.176
 CL4  C4 #8      C11   12    1    1    0     116.781      8.102     -0.030     -0.236      0.386
 C11  C4 #8      CL4    1    1   12    0     116.781      8.102      0.028      0.102      0.176
 C3   C4 #8      C5     3    1    1    0     109.566      2.049      0.008      0.004      0.092
 C5   C4 #8      C3     1    1    3    0     109.566      2.049      0.041      0.044      0.211
 C3   C4 #8      C11    3    1    1    0      95.952    -11.565      0.008     -0.020      0.092
 C11  C4 #8      C3     1    1    3    0      95.952    -11.565      0.028     -0.175      0.211
 C5   C4 #8      C11    1    1    1    0     101.169     -8.439      0.041     -0.178      0.206
 C11  C4 #8      C5     1    1    1    0     101.169     -8.439      0.028     -0.124      0.206
 C4   C5 #9      C6     1    1    1    0     122.326     12.718      0.041      0.268      0.206
 C6   C5 #9      C4     1    1    1    0     122.326     12.718      0.038      0.249      0.206
 C4   C5 #9      C10    1    1    1    0     101.963     -7.645      0.041     -0.161      0.206
 C10  C5 #9      C4     1    1    1    0     101.963     -7.645      0.046     -0.183      0.206
 C4   C5 #9      H5     1    1    5    0     108.871     -1.678      0.041     -0.039      0.227
 H5   C5 #9      C4     5    1    1    0     108.871     -1.678      0.006     -0.002      0.070
 C6   C5 #9      C10    1    1    1    0     102.664     -6.944      0.038     -0.136      0.206
 C10  C5 #9      C6     1    1    1    0     102.664     -6.944      0.046     -0.166      0.206
 C6   C5 #9      H5     1    1    5    0     110.184     -0.365      0.038     -0.008      0.227
 H5   C5 #9      C6     5    1    1    0     110.184     -0.365      0.006      0.000      0.070
 C10  C5 #9      H5     1    1    5    0     109.879     -0.670      0.046     -0.018      0.227
 H5   C5 #9      C10    5    1    1    0     109.879     -0.670      0.006     -0.001      0.070
 C5   C6 #10     C7     1    1    1    0     106.792     -2.816      0.038     -0.055      0.206
 C7   C6 #10     C5     1    1    1    0     106.792     -2.816      0.041     -0.059      0.206
 C5   C6 #10     C12    1    1    1    0     105.432     -4.176      0.038     -0.082      0.206
 C12  C6 #10     C5     1    1    1    0     105.432     -4.176      0.024     -0.052      0.206
 C5   C6 #10     H6     1    1    5    0     114.521      3.972      0.038      0.086      0.227
 H6   C6 #10     C5     5    1    1    0     114.521      3.972     -0.002     -0.001      0.070
 C7   C6 #10     C12    1    1    1    0      99.080    -10.528      0.041     -0.221      0.206
 C12  C6 #10     C7     1    1    1    0      99.080    -10.528      0.024     -0.131      0.206
 C7   C6 #10     H6     1    1    5    0     113.562      3.013      0.041      0.070      0.227
 H6   C6 #10     C7     5    1    1    0     113.562      3.013     -0.002     -0.001      0.070
 C12  C6 #10     H6     1    1    5    0     115.925      5.376      0.024      0.074      0.227
 H6   C6 #10     C12    5    1    1    0     115.925      5.376     -0.002     -0.002      0.070
 C6   C7 #11     C8     1    1    1    0     102.942     -6.666      0.041     -0.140      0.206
 C8   C7 #11     C6     1    1    1    0     102.942     -6.666      0.038     -0.131      0.206
 C6   C7 #11     H71    1    1    5    0     110.821      0.272      0.041      0.006      0.227
 H71  C7 #11     C6     5    1    1    0     110.821      0.272      0.003      0.000      0.070
 C6   C7 #11     H72    1    1    5    0     112.951      2.402      0.041      0.056      0.227
 H72  C7 #11     C6     5    1    1    0     112.951      2.402      0.002      0.001      0.070
 C8   C7 #11     H71    1    1    5    0     110.021     -0.528      0.038     -0.011      0.227
 H71  C7 #11     C8     5    1    1    0     110.021     -0.528      0.003      0.000      0.070
 C8   C7 #11     H72    1    1    5    0     112.068      1.519      0.038      0.033      0.227
 H72  C7 #11     C8     5    1    1    0     112.068      1.519      0.002      0.000      0.070
 H71  C7 #11     H72    5    1    5    0     108.006     -0.830      0.003     -0.001      0.115
 H72  C7 #11     H71    5    1    5    0     108.006     -0.830      0.002      0.000      0.115
 C7   C8 #12     C9     1    1    1    0     102.986     -6.622      0.038     -0.130      0.206
 C9   C8 #12     C7     1    1    1    0     102.986     -6.622      0.040     -0.138      0.206
 C7   C8 #12     H81    1    1    5    0     110.009     -0.540      0.038     -0.012      0.227
 H81  C8 #12     C7     5    1    1    0     110.009     -0.540      0.003      0.000      0.070
 C7   C8 #12     H82    1    1    5    0     112.054      1.505      0.038      0.033      0.227
 H82  C8 #12     C7     5    1    1    0     112.054      1.505      0.002      0.000      0.070
 C9   C8 #12     H81    1    1    5    0     110.839      0.290      0.040      0.007      0.227
 H81  C8 #12     C9     5    1    1    0     110.839      0.290      0.003      0.000      0.070
 C9   C8 #12     H82    1    1    5    0     112.891      2.342      0.040      0.054      0.227
 H82  C8 #12     C9     5    1    1    0     112.891      2.342      0.002      0.001      0.070
 H81  C8 #12     H82    5    1    5    0     108.029     -0.807      0.003     -0.001      0.115
 H82  C8 #12     H81    5    1    5    0     108.029     -0.807      0.002      0.000      0.115
 C8   C9 #13     C10    1    1    1    0     107.002     -2.606      0.040     -0.054      0.206
 C10  C9 #13     C8     1    1    1    0     107.002     -2.606      0.036     -0.049      0.206
 C8   C9 #13     C12    1    1    1    0      99.227    -10.381      0.040     -0.217      0.206
 C12  C9 #13     C8     1    1    1    0      99.227    -10.381      0.022     -0.116      0.206
 C8   C9 #13     H9     1    1    5    0     113.585      3.036      0.040      0.070      0.227
 H9   C9 #13     C8     5    1    1    0     113.585      3.036     -0.002     -0.001      0.070
 C10  C9 #13     C12    1    1    1    0     105.102     -4.506      0.036     -0.084      0.206
 C12  C9 #13     C10    1    1    1    0     105.102     -4.506      0.022     -0.050      0.206
 C10  C9 #13     H9     1    1    5    0     114.494      3.945      0.036      0.081      0.227
 H9   C9 #13     C10    5    1    1    0     114.494      3.945     -0.002     -0.001      0.070
 C12  C9 #13     H9     1    1    5    0     115.920      5.371      0.022      0.066      0.227
 H9   C9 #13     C12    5    1    1    0     115.920      5.371     -0.002     -0.002      0.070
 C1   C10 #14    C5     1    1    1    0     101.656     -7.952      0.045     -0.184      0.206
 C5   C10 #14    C1     1    1    1    0     101.656     -7.952      0.046     -0.190      0.206
 C1   C10 #14    C9     1    1    1    0     122.494     12.886      0.045      0.299      0.206
 C9   C10 #14    C1     1    1    1    0     122.494     12.886      0.036      0.240      0.206
 C1   C10 #14    H10    1    1    5    0     108.899     -1.650      0.045     -0.042      0.227
 H10  C10 #14    C1     5    1    1    0     108.899     -1.650      0.006     -0.002      0.070
 C5   C10 #14    C9     1    1    1    0     103.006     -6.602      0.046     -0.158      0.206
 C9   C10 #14    C5     1    1    1    0     103.006     -6.602      0.036     -0.123      0.206
 C5   C10 #14    H10    1    1    5    0     109.665     -0.884      0.046     -0.023      0.227
 H10  C10 #14    C5     5    1    1    0     109.665     -0.884      0.006     -0.001      0.070
 C9   C10 #14    H10    1    1    5    0     110.118     -0.431      0.036     -0.009      0.227
 H10  C10 #14    C9     5    1    1    0     110.118     -0.431      0.006      0.000      0.070
 CL11 C11 #15    C1    12    1    1    0     115.748      7.069      0.010      0.068      0.386
 C1   C11 #15    CL11   1    1   12    0     115.748      7.069      0.040      0.125      0.176
 CL11 C11 #15    C4    12    1    1    0     115.417      6.738      0.010      0.065      0.386
 C4   C11 #15    CL11   1    1   12    0     115.417      6.738      0.028      0.085      0.176
 CL11 C11 #15    H11   12    1    5    0     107.593     -0.569      0.010     -0.005      0.380
 H11  C11 #15    CL11   5    1   12    0     107.593     -0.569      0.003      0.000     -0.018
 C1   C11 #15    C4     1    1    1    0      90.421    -19.187      0.040     -0.396      0.206
 C4   C11 #15    C1     1    1    1    0      90.421    -19.187      0.028     -0.283      0.206
 C1   C11 #15    H11    1    1    5    0     113.462      2.913      0.040      0.066      0.227
 H11  C11 #15    C1     5    1    1    0     113.462      2.913      0.003      0.002      0.070
 C4   C11 #15    H11    1    1    5    0     113.709      3.160      0.028      0.051      0.227
 H11  C11 #15    C4     5    1    1    0     113.709      3.160      0.003      0.002      0.070
 C6   C12 #16    C9     1    1    1    0      94.083    -15.525      0.024     -0.193      0.206
 C9   C12 #16    C6     1    1    1    0      94.083    -15.525      0.022     -0.174      0.206
 C6   C12 #16    H121   1    1    5    0     115.895      5.346      0.024      0.073      0.227
 H121 C12 #16    C6     5    1    1    0     115.895      5.346     -0.008     -0.008      0.070
 C6   C12 #16    H122   1    1    5    0     112.533      1.984      0.024      0.027      0.227
 H122 C12 #16    C6     5    1    1    0     112.533      1.984      0.005      0.002      0.070
 C9   C12 #16    H121   1    1    5    0     115.147      4.598      0.022      0.057      0.227
 H121 C12 #16    C9     5    1    1    0     115.147      4.598     -0.008     -0.007      0.070
 C9   C12 #16    H122   1    1    5    0     112.593      2.044      0.022      0.025      0.227
 H122 C12 #16    C9     5    1    1    0     112.593      2.044      0.005      0.002      0.070
 H121 C12 #16    H122   5    1    5    0     106.517     -2.319     -0.008      0.005      0.115
 H122 C12 #16    H121   5    1    5    0     106.517     -2.319      0.005     -0.003      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.0798


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL3  C3   N1   C4 #8         12  3  9  1        -2.660       0.020      0.130
 CL3  C3   C4   N1 #5         12  3  1  9         2.729       0.021      0.130
 N1   C3   C4   CL3 #2         9  3  1 12        -2.487       0.018      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0590


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #6      N1 #5      C3       12   1   9   3     0     159.268     0.000   0.000   0.000   0.000
 CL1  C1 #6      C10 #14    C5       12   1   1   1     0    -163.400     0.131  -0.678   0.417   0.624
 CL1  C1 #6      C10 #14    C9       12   1   1   1     0      82.782     0.226  -0.678   0.417   0.624
 CL1  C1 #6      C10 #14    H10      12   1   1   5     0     -47.691     0.278   0.678  -0.602   0.398
 CL1  C1 #6      C11 #15    CL11     12   1   1  12     0     -58.561     0.001   0.000   0.000   0.893
 CL1  C1 #6      C11 #15    C4       12   1   1   1     0    -177.252     0.004  -0.678   0.417   0.624
 CL1  C1 #6      C11 #15    H11      12   1   1   5     0      66.547    -0.021   0.678  -0.602   0.398
 CL3  C3 #7      N1 #5      C1       12   3   9   1     0    -179.186     0.003   0.000  16.000   0.000
 CL3  C3 #7      C4 #8      CL4      12   3   1  12     0      19.929     0.272   0.000   0.400   0.300
 CL3  C3 #7      C4 #8      C5       12   3   1   1     0    -111.778     0.631   0.000   0.400   0.300
 CL3  C3 #7      C4 #8      C11      12   3   1   1     0     144.114     0.333   0.000   0.400   0.300
 CL4  C4 #8      C3 #7      N1       12   1   3   9     0    -163.068     0.089   0.000   0.400   0.300
 CL4  C4 #8      C5 #9      C6       12   1   1   1     0     -81.696     0.201  -0.678   0.417   0.624
 CL4  C4 #8      C5 #9      C10      12   1   1   1     0     164.771     0.111  -0.678   0.417   0.624
 CL4  C4 #8      C5 #9      H5       12   1   1   5     0      48.682     0.257   0.678  -0.602   0.398
 CL4  C4 #8      C11 #15    CL11     12   1   1  12     0      56.251     0.009   0.000   0.000   0.893
 CL4  C4 #8      C11 #15    C1       12   1   1   1     0     175.228     0.011  -0.678   0.417   0.624
 CL4  C4 #8      C11 #15    H11      12   1   1   5     0     -68.791    -0.041   0.678  -0.602   0.398
 CL11 C11 #15    C1 #6      N1       12   1   1   9     0      64.274     0.004   0.000   0.000   0.300
 CL11 C11 #15    C1 #6      C10      12   1   1   1     0     179.394     0.000  -0.678   0.417   0.624
 CL11 C11 #15    C4 #8      C3       12   1   1   3     0     -68.134     0.013   0.000   0.000   0.300
 CL11 C11 #15    C4 #8      C5       12   1   1   1     0    -179.467     0.000  -0.678   0.417   0.624
 N1   C1 #6      C10 #14    C5        9   1   1   1     0      70.843     0.024   0.000   0.000   0.300
 N1   C1 #6      C10 #14    C9        9   1   1   1     0     -42.976     0.056   0.000   0.000   0.300
 N1   C1 #6      C10 #14    H10       9   1   1   5     0    -173.448     0.009   0.000   0.000   0.300
 N1   C1 #6      C11 #15    C4        9   1   1   1     5     -54.416    -0.339   0.200  -0.800   1.500
 N1   C1 #6      C11 #15    H11       9   1   1   5     0    -170.617     0.018   0.000   0.000   0.300
 N1   C3 #7      C4 #8      C5        9   3   1   1     0      65.225     0.335   0.000   0.400   0.300
 N1   C3 #7      C4 #8      C11       9   3   1   1     5     -38.882     0.000   0.000   0.000   0.000
 C1   N1 #5      C3 #7      C4        1   9   3   1     5       3.736     0.051   0.000  12.000   0.000
 C1   C10 #14    C5 #9      C4        1   1   1   1     5       0.509     1.270   0.144  -0.547   1.126
 C1   C10 #14    C5 #9      C6        1   1   1   1     0    -126.925     0.777   0.103   0.681   0.332
 C1   C10 #14    C5 #9      H5        1   1   1   5     0     115.862    -0.069   0.639  -0.630   0.264
 C1   C10 #14    C9 #13     C8        1   1   1   1     0    -175.469     0.009   0.103   0.681   0.332
 C1   C10 #14    C9 #13     C12       1   1   1   1     0      79.686     0.801   0.103   0.681   0.332
 C1   C10 #14    C9 #13     H9        1   1   1   5     0     -48.665     0.198   0.639  -0.630   0.264
 C1   C11 #15    C4 #8      C3        1   1   1   3     5      50.844    -0.233   0.200  -0.800   1.500
 C1   C11 #15    C4 #8      C5        1   1   1   1     5     -60.490    -0.307   0.144  -0.547   1.126
 C3   N1 #5      C1 #6      C10       3   9   1   1     0     -74.220     0.000   0.000   0.000   0.000
 C3   N1 #5      C1 #6      C11       3   9   1   1     5      33.436     0.000   0.000   0.000   0.000
 C3   C4 #8      C5 #9      C6        3   1   1   1     0      51.619    -0.036   0.066  -0.156   0.143
 C3   C4 #8      C5 #9      C10       3   1   1   1     0     -61.914    -0.073   0.066  -0.156   0.143
 C3   C4 #8      C5 #9      H5        3   1   1   5     0    -178.003     0.000  -0.256   0.058   0.000
 C3   C4 #8      C11 #15    H11       3   1   1   5     0     166.824     0.000  -0.256   0.058   0.000
 C4   C5 #9      C6 #10     C7        1   1   1   1     0     174.298     0.014   0.103   0.681   0.332
 C4   C5 #9      C6 #10     C12       1   1   1   1     0     -80.969     0.814   0.103   0.681   0.332
 C4   C5 #9      C6 #10     H6        1   1   1   5     0      47.672     0.217   0.639  -0.630   0.264
 C4   C5 #9      C10 #14    C9        1   1   1   1     0     128.143     0.758   0.103   0.681   0.332
 C4   C5 #9      C10 #14    H10       1   1   1   5     0    -114.637    -0.075   0.639  -0.630   0.264
 C4   C11 #15    C1 #6      C10       1   1   1   1     5      60.704    -0.308   0.144  -0.547   1.126
 C5   C4 #8      C11 #15    H11       1   1   1   5     0      55.491     0.076   0.639  -0.630   0.264
 C5   C6 #10     C7 #11     C8        1   1   1   1     0      71.959     0.715   0.103   0.681   0.332
 C5   C6 #10     C7 #11     H71       1   1   1   5     0    -170.446     0.003   0.639  -0.630   0.264
 C5   C6 #10     C7 #11     H72       1   1   1   5     0     -49.102     0.190   0.639  -0.630   0.264
 C5   C6 #10     C12 #16    C9        1   1   1   1     5     -50.691    -0.144   0.144  -0.547   1.126
 C5   C6 #10     C12 #16    H121      1   1   1   5     0      69.855    -0.109   0.639  -0.630   0.264
 C5   C6 #10     C12 #16    H122      1   1   1   5     0    -167.218     0.006   0.639  -0.630   0.264
 C5   C10 #14    C1 #6      C11       1   1   1   1     5     -39.069     0.216   0.144  -0.547   1.126
 C5   C10 #14    C9 #13     C8        1   1   1   1     0      71.392     0.708   0.103   0.681   0.332
 C5   C10 #14    C9 #13     C12       1   1   1   1     5     -33.453     0.428   0.144  -0.547   1.126
 C5   C10 #14    C9 #13     H9        1   1   1   5     0    -161.804     0.010   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      C11       1   1   1   1     0     152.126     0.302   0.103   0.681   0.332
 C6   C5 #9      C10 #14    C9        1   1   1   1     5       0.709     1.270   0.144  -0.547   1.126
 C6   C5 #9      C10 #14    H10       1   1   1   5     0     117.929    -0.059   0.639  -0.630   0.264
 C6   C7 #11     C8 #12     C9        1   1   1   1     5       0.303     1.270   0.144  -0.547   1.126
 C6   C7 #11     C8 #12     H81       1   1   1   5     0     118.501    -0.056   0.639  -0.630   0.264
 C6   C7 #11     C8 #12     H82       1   1   1   5     0    -121.307    -0.043   0.639  -0.630   0.264
 C6   C12 #16    C9 #13     C8        1   1   1   1     5     -59.484    -0.297   0.144  -0.547   1.126
 C6   C12 #16    C9 #13     C10       1   1   1   1     5      51.044    -0.153   0.144  -0.547   1.126
 C6   C12 #16    C9 #13     H9        1   1   1   5     0     178.534     0.000   0.639  -0.630   0.264
 C7   C6 #10     C5 #9      C10       1   1   1   1     0     -72.523     0.721   0.103   0.681   0.332
 C7   C6 #10     C5 #9      H5        1   1   1   5     0      44.473     0.280   0.639  -0.630   0.264
 C7   C6 #10     C12 #16    C9        1   1   1   1     5      59.651    -0.299   0.144  -0.547   1.126
 C7   C6 #10     C12 #16    H121      1   1   1   5     0    -179.803     0.000   0.639  -0.630   0.264
 C7   C6 #10     C12 #16    H122      1   1   1   5     0     -56.876     0.054   0.639  -0.630   0.264
 C7   C8 #12     C9 #13     C10       1   1   1   1     0     -72.137     0.717   0.103   0.681   0.332
 C7   C8 #12     C9 #13     C12       1   1   1   1     5      36.871     0.297   0.144  -0.547   1.126
 C7   C8 #12     C9 #13     H9        1   1   1   5     0     160.522     0.011   0.639  -0.630   0.264
 C8   C7 #11     C6 #10     C12       1   1   1   1     5     -37.292     0.282   0.144  -0.547   1.126
 C8   C7 #11     C6 #10     H6        1   1   1   5     0    -160.845     0.011   0.639  -0.630   0.264
 C8   C9 #13     C10 #14    H10       1   1   1   5     0     -45.508     0.259   0.639  -0.630   0.264
 C8   C9 #13     C12 #16    H121      1   1   1   5     0     179.371     0.000   0.639  -0.630   0.264
 C8   C9 #13     C12 #16    H122      1   1   1   5     0      56.993     0.052   0.639  -0.630   0.264
 C9   C8 #12     C7 #11     H71       1   1   1   5     0    -117.855    -0.059   0.639  -0.630   0.264
 C9   C8 #12     C7 #11     H72       1   1   1   5     0     121.965    -0.040   0.639  -0.630   0.264
 C9   C10 #14    C1 #6      C11       1   1   1   1     0    -152.887     0.288   0.103   0.681   0.332
 C9   C10 #14    C5 #9      H5        1   1   1   5     0    -116.504    -0.066   0.639  -0.630   0.264
 C9   C12 #16    C6 #10     H6        1   1   1   5     0    -178.491     0.000   0.639  -0.630   0.264
 C10  C1 #6      C11 #15    H11       1   1   1   5     0     -55.497     0.076   0.639  -0.630   0.264
 C10  C5 #9      C4 #8      C11       1   1   1   1     5      38.592     0.234   0.144  -0.547   1.126
 C10  C5 #9      C6 #10     C12       1   1   1   1     5      32.210     0.476   0.144  -0.547   1.126
 C10  C5 #9      C6 #10     H6        1   1   1   5     0     160.851     0.011   0.639  -0.630   0.264
 C10  C9 #13     C8 #12     H81       1   1   1   5     0     170.249     0.003   0.639  -0.630   0.264
 C10  C9 #13     C8 #12     H82       1   1   1   5     0      48.904     0.193   0.639  -0.630   0.264
 C10  C9 #13     C12 #16    H121      1   1   1   5     0     -70.100    -0.111   0.639  -0.630   0.264
 C10  C9 #13     C12 #16    H122      1   1   1   5     0     167.521     0.005   0.639  -0.630   0.264
 C11  C1 #6      C10 #14    H10       1   1   1   5     0      76.641    -0.156   0.639  -0.630   0.264
 C11  C4 #8      C5 #9      H5        1   1   1   5     0     -77.496    -0.160   0.639  -0.630   0.264
 C12  C6 #10     C5 #9      H5        1   1   1   5     0     149.206     0.017   0.639  -0.630   0.264
 C12  C6 #10     C7 #11     H71       1   1   1   5     0      80.304    -0.171   0.639  -0.630   0.264
 C12  C6 #10     C7 #11     H72       1   1   1   5     0    -158.353     0.013   0.639  -0.630   0.264
 C12  C9 #13     C8 #12     H81       1   1   1   5     0     -80.743    -0.172   0.639  -0.630   0.264
 C12  C9 #13     C8 #12     H82       1   1   1   5     0     157.912     0.013   0.639  -0.630   0.264
 C12  C9 #13     C10 #14    H10       1   1   1   5     0    -150.352     0.017   0.639  -0.630   0.264
 H5   C5 #9      C6 #10     H6        5   1   1   5     0     -82.153    -1.104   0.284  -1.386   0.314
 H5   C5 #9      C10 #14    H10       5   1   1   5     0       0.716     0.598   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H71       5   1   1   5     0     -43.250    -0.349   0.284  -1.386   0.314
 H6   C6 #10     C7 #11     H72       5   1   1   5     0      78.094    -1.090   0.284  -1.386   0.314
 H6   C6 #10     C12 #16    H121      5   1   1   5     0     -57.946    -0.777   0.284  -1.386   0.314
 H6   C6 #10     C12 #16    H122      5   1   1   5     0      64.981    -0.931   0.284  -1.386   0.314
 H71  C7 #11     C8 #12     H81       5   1   1   5     0       0.343     0.598   0.284  -1.386   0.314
 H71  C7 #11     C8 #12     H82       5   1   1   5     0     120.535    -0.644   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H81       5   1   1   5     0    -119.838    -0.658   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H82       5   1   1   5     0       0.354     0.598   0.284  -1.386   0.314
 H81  C8 #12     C9 #13     H9        5   1   1   5     0      42.909    -0.338   0.284  -1.386   0.314
 H82  C8 #12     C9 #13     H9        5   1   1   5     0     -78.437    -1.092   0.284  -1.386   0.314
 H9   C9 #13     C10 #14    H10       5   1   1   5     0      81.296    -1.103   0.284  -1.386   0.314
 H9   C9 #13     C12 #16    H121      5   1   1   5     0      57.390    -0.763   0.284  -1.386   0.314
 H9   C9 #13     C12 #16    H122      5   1   1   5     0     -64.989    -0.931   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.5646


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    27.131    21.567    64.356   -42.788     5.563     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL3 #2     CL1 #1      5.249   -0.096    0.010   -0.106    3.798  4.089  0.276 
 CL4 #3     CL3 #2      3.280    1.567    3.879   -2.312    4.533  4.089  0.276 
 CL11 #4    CL1 #1      3.460    0.491    2.128   -1.637    5.967  4.089  0.276 
 CL11 #4    CL3 #2      4.121   -0.275    0.250   -0.525    4.825  4.089  0.276 
 CL11 #4    CL4 #3      3.429    0.622    2.356   -1.734    6.020  4.089  0.276 
 N1 #5      CL4 #3      3.921   -0.137    0.152   -0.289   12.659  3.952  0.137 
 N1 #5      CL11 #4     3.144    0.900    2.113   -1.213   15.741  3.952  0.137 
 C1 #6      CL3 #2      3.806   -0.118    0.268   -0.387   -7.235  4.017  0.136 
 C1 #6      CL4 #3      3.881   -0.130    0.210   -0.340   -9.848  4.017  0.136 
 C3 #7      CL1 #1      3.713   -0.081    0.391   -0.472  -11.478  4.038  0.136 
 C3 #7      CL11 #4     3.011    2.290    4.114   -1.824  -14.110  4.038  0.136 
 C4 #8      CL1 #1      3.883   -0.130    0.209   -0.339   -6.445  4.017  0.136 
 C5 #9      CL1 #1      4.013   -0.136    0.138   -0.274    0.000  4.017  0.136 
 C5 #9      CL3 #2      3.795   -0.116    0.278   -0.394    0.000  4.017  0.136 
 C5 #9      CL11 #4     4.070   -0.135    0.115   -0.250    0.000  4.017  0.136 
 C5 #9      N1 #5       2.938    0.907    1.729   -0.822    0.000  3.867  0.069 
 C6 #10     CL3 #2      3.923   -0.134    0.183   -0.317    0.000  4.017  0.136 
 C6 #10     CL4 #3      3.626   -0.042    0.488   -0.530    0.000  4.017  0.136 
 C6 #10     N1 #5       3.572   -0.045    0.188   -0.233    0.000  3.867  0.069 
 C6 #10     C1 #6       3.495    0.003    0.298   -0.295    0.000  3.938  0.068 
 C6 #10     C3 #7       3.113    0.540    1.187   -0.647    0.000  3.961  0.068 
 C7 #11     CL4 #3      4.833   -0.069    0.012   -0.081    0.000  4.017  0.136 
 C7 #11     C1 #6       4.376   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C7 #11     C3 #7       4.540   -0.044    0.011   -0.055    0.000  3.961  0.068 
 C7 #11     C4 #8       3.966   -0.068    0.062   -0.129    0.000  3.938  0.068 
 C8 #12     CL1 #1      4.833   -0.069    0.012   -0.081    0.000  4.017  0.136 
 C8 #12     C1 #6       3.973   -0.067    0.060   -0.128    0.000  3.938  0.068 
 C8 #12     C4 #8       4.374   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C8 #12     C5 #9       2.926    1.191    2.119   -0.927    0.000  3.938  0.068 
 C9 #13     CL1 #1      3.624   -0.041    0.492   -0.532    0.000  4.017  0.136 
 C9 #13     CL3 #2      4.726   -0.077    0.016   -0.093    0.000  4.017  0.136 
 C9 #13     N1 #5       3.080    0.443    1.049   -0.606    0.000  3.867  0.069 
 C9 #13     C3 #7       3.501    0.010    0.313   -0.303    0.000  3.961  0.068 
 C9 #13     C4 #8       3.509   -0.003    0.284   -0.287    0.000  3.938  0.068 
 C10 #14    CL3 #2      4.372   -0.111    0.045   -0.156    0.000  4.017  0.136 
 C10 #14    CL4 #3      4.021   -0.136    0.134   -0.270    0.000  4.017  0.136 
 C10 #14    CL11 #4     4.078   -0.134    0.112   -0.246    0.000  4.017  0.136 
 C10 #14    C3 #7       2.814    2.039    3.275   -1.235    0.000  3.961  0.068 
 C10 #14    C7 #11      2.932    1.162    2.078   -0.916    0.000  3.938  0.068 
 C11 #15    CL3 #2      3.817   -0.120    0.259   -0.380   -3.904  4.017  0.136 
 C11 #15    C6 #10      3.822   -0.066    0.099   -0.165    0.000  3.938  0.068 
 C11 #15    C9 #13      3.830   -0.066    0.097   -0.163    0.000  3.938  0.068 
 C12 #16    CL1 #1      4.596   -0.089    0.023   -0.112    0.000  4.017  0.136 
 C12 #16    CL3 #2      3.798   -0.116    0.275   -0.392    0.000  4.017  0.136 
 C12 #16    CL4 #3      4.608   -0.088    0.023   -0.110    0.000  4.017  0.136 
 C12 #16    N1 #5       3.048    0.527    1.175   -0.649    0.000  3.867  0.069 
 C12 #16    C1 #6       3.304    0.152    0.577   -0.425    0.000  3.938  0.068 
 C12 #16    C3 #7       3.055    0.716    1.445   -0.729    0.000  3.961  0.068 
 C12 #16    C4 #8       3.320    0.133    0.544   -0.411    0.000  3.938  0.068 
 C12 #16    C11 #15     4.182   -0.060    0.031   -0.091    0.000  3.938  0.068 
 H5 #17     CL4 #3      2.873    0.531    1.085   -0.554    0.000  3.713  0.053 
 H5 #17     C1 #6       3.127    0.019    0.159   -0.140    0.000  3.599  0.028 
 H5 #17     C3 #7       3.436   -0.023    0.056   -0.079    0.000  3.633  0.027 
 H5 #17     C7 #11      2.590    0.728    1.199   -0.471    0.000  3.599  0.028 
 H5 #17     C8 #12      3.197    0.001    0.122   -0.122    0.000  3.599  0.028 
 H5 #17     C9 #13      3.146    0.013    0.148   -0.135    0.000  3.599  0.028 
 H5 #17     C11 #15     2.743    0.352    0.678   -0.326    0.000  3.599  0.028 
 H5 #17     C12 #16     3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H6 #18     CL3 #2      3.732   -0.052    0.049   -0.102    0.000  3.713  0.053 
 H6 #18     CL4 #3      3.410   -0.030    0.153   -0.183    0.000  3.713  0.053 
 H6 #18     C3 #7       3.359   -0.018    0.073   -0.092    0.000  3.633  0.027 
 H6 #18     C4 #8       2.990    0.079    0.267   -0.187    0.000  3.599  0.028 
 H6 #18     C8 #12      3.399   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H6 #18     C9 #13      3.282   -0.013    0.089   -0.102    0.000  3.599  0.028 
 H6 #18     C10 #14     3.406   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H6 #18     H5 #17      2.725   -0.012    0.063   -0.076    0.000  2.970  0.022 
 H71 #19    C5 #9       3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H71 #19    C9 #13      3.153    0.011    0.144   -0.133    0.000  3.599  0.028 
 H71 #19    C12 #16     2.751    0.338    0.658   -0.320    0.000  3.599  0.028 
 H71 #19    H6 #18      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H72 #20    C5 #9       2.668    0.508    0.897   -0.389    0.000  3.599  0.028 
 H72 #20    C9 #13      3.200    0.000    0.121   -0.121    0.000  3.599  0.028 
 H72 #20    C10 #14     3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H72 #20    C12 #16     3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H72 #20    H5 #17      2.299    0.216    0.443   -0.227    0.000  2.970  0.022 
 H72 #20    H6 #18      2.723   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H81 #21    C6 #10      3.157    0.010    0.142   -0.132    0.000  3.599  0.028 
 H81 #21    C10 #14     3.453   -0.026    0.047   -0.074    0.000  3.599  0.028 
 H81 #21    C12 #16     2.757    0.328    0.644   -0.316    0.000  3.599  0.028 
 H81 #21    H71 #19     2.296    0.220    0.449   -0.229    0.000  2.970  0.022 
 H81 #21    H72 #20     2.927   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H82 #22    C5 #9       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H82 #22    C6 #10      3.195    0.001    0.123   -0.122    0.000  3.599  0.028 
 H82 #22    C10 #14     2.669    0.506    0.894   -0.389    0.000  3.599  0.028 
 H82 #22    C12 #16     3.323   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H82 #22    H71 #19     2.931   -0.022    0.026   -0.047    0.000  2.970  0.022 
 H82 #22    H72 #20     2.368    0.136    0.323   -0.188    0.000  2.970  0.022 
 H9 #23     CL1 #1      3.413   -0.031    0.151   -0.182    0.000  3.713  0.053 
 H9 #23     N1 #5       3.271   -0.025    0.070   -0.095    0.000  3.489  0.031 
 H9 #23     C1 #6       2.999    0.074    0.257   -0.184    0.000  3.599  0.028 
 H9 #23     C5 #9       3.412   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H9 #23     C6 #10      3.282   -0.013    0.089   -0.102    0.000  3.599  0.028 
 H9 #23     C7 #11      3.399   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H9 #23     H81 #21     2.488    0.050    0.187   -0.136    0.000  2.970  0.022 
 H9 #23     H82 #22     2.725   -0.012    0.063   -0.076    0.000  2.970  0.022 
 H10 #24    CL1 #1      2.848    0.601    1.187   -0.586    0.000  3.713  0.053 
 H10 #24    N1 #5       3.445   -0.031    0.037   -0.068    0.000  3.489  0.031 
 H10 #24    C3 #7       3.782   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H10 #24    C4 #8       3.117    0.022    0.165   -0.143    0.000  3.599  0.028 
 H10 #24    C6 #10      3.151    0.012    0.145   -0.133    0.000  3.599  0.028 
 H10 #24    C7 #11      3.217   -0.003    0.113   -0.117    0.000  3.599  0.028 
 H10 #24    C8 #12      2.599    0.698    1.159   -0.460    0.000  3.599  0.028 
 H10 #24    C11 #15     2.737    0.362    0.693   -0.331    0.000  3.599  0.028 
 H10 #24    C12 #16     3.359   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H10 #24    H5 #17      2.298    0.218    0.446   -0.228    0.000  2.970  0.022 
 H10 #24    H82 #22     2.308    0.205    0.426   -0.221    0.000  2.970  0.022 
 H10 #24    H9 #23      2.717   -0.011    0.066   -0.077    0.000  2.970  0.022 
 H11 #25    CL1 #1      3.131    0.103    0.421   -0.318    0.000  3.713  0.053 
 H11 #25    CL4 #3      3.151    0.086    0.391   -0.305    0.000  3.713  0.053 
 H11 #25    N1 #5       3.390   -0.030    0.045   -0.075    0.000  3.489  0.031 
 H11 #25    C3 #7       3.271   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H11 #25    C5 #9       2.603    0.687    1.143   -0.456    0.000  3.599  0.028 
 H11 #25    C10 #14     2.602    0.689    1.146   -0.457    0.000  3.599  0.028 
 H11 #25    H5 #17      2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H11 #25    H10 #24     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H121 #26   CL3 #2      2.946    0.360    0.832   -0.472    0.000  3.713  0.053 
 H121 #26   N1 #5       2.415    1.241    1.910   -0.669    0.000  3.489  0.031 
 H121 #26   C1 #6       3.148    0.013    0.147   -0.134    0.000  3.599  0.028 
 H121 #26   C3 #7       2.444    1.465    2.172   -0.707    0.000  3.633  0.027 
 H121 #26   C4 #8       3.181    0.004    0.130   -0.125    0.000  3.599  0.028 
 H121 #26   C5 #9       2.831    0.221    0.487   -0.266    0.000  3.599  0.028 
 H121 #26   C7 #11      3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H121 #26   C8 #12      3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H121 #26   C10 #14     2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H121 #26   H6 #18      2.658   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H121 #26   H9 #23      2.642    0.000    0.092   -0.093    0.000  2.970  0.022 
 H122 #27   C5 #9       3.433   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H122 #27   C7 #11      2.549    0.872    1.392   -0.521    0.000  3.599  0.028 
 H122 #27   C8 #12      2.552    0.860    1.378   -0.517    0.000  3.599  0.028 
 H122 #27   C10 #14     3.426   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H122 #27   H6 #18      2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H122 #27   H71 #19     2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H122 #27   H81 #21     2.522    0.035    0.160   -0.125    0.000  2.970  0.022 
 H122 #27   H9 #23      2.654   -0.002    0.087   -0.090    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GINMUL

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           6
 SUBRING  2 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2         7    O2 #3         7    O3 #4         6
 N1 #5         9    N2 #6        40    C1 #7         2    C2 #8         2
 C3 #9         3    C4 #10        3    C5 #11        2    C6 #12        2
 C7 #13        1    C8 #14        3    C9 #15        1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       O=CN   O2 #3       O=CO   O3 #4       OC=O
 N1 #5       N=C    N2 #6       NC=N   C1 #7       C=C    C2 #8       C=C 
 C3 #9       C=ON   C4 #10      C=N    C5 #11      C=C    C6 #12      C=C 
 C7 #13      CR     C8 #14      COO    C9 #15      CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.242    O1 #2     -0.570    O2 #3     -0.570    O3 #4     -0.430
 N1 #5     -0.661    N2 #6     -0.250    C1 #7     -0.038    C2 #8     -0.136
 C3 #9      0.767    C4 #10     0.641    C5 #11    -0.049    C6 #12    -0.050
 C7 #13     0.199    C8 #14     0.659    C9 #15     0.280    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -6.11131
 
 Bond Stretching          1.91970
 Angle Bending           20.32027
 Out-of-Plane Bending     0.00610
 Stretch-Bend            -1.09231
 Bond Torsion
     Rotatable Bonds     -3.22429
     Ring Bonds           0.80790
     Total Torsion       -2.41639
 Nonbonded
     vdW Repulsion       39.16013
     vdW Attraction     -21.77651
     Net vdW             17.38362
 Electrostatic          -42.23231
 
     RMS gradient =  9.98E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C4 #10        15    3     0      1.777    1.748    0.029     0.198     3.536
 S1 #1      C5 #11        15    2     0      1.750    1.720    0.030     0.232     3.896
 O1 #2      C3 #9          7    3     0      1.226    1.222    0.004     0.017    12.950
 O2 #3      C8 #14         7    3     0      1.222    1.222    0.000     0.000    12.950
 O3 #4      C8 #14         6    3     0      1.365    1.355    0.010     0.043     5.801
 O3 #4      C9 #15         6    1     0      1.429    1.418    0.011     0.045     5.047
 N1 #5      C3 #9          9    3     1      1.375    1.364    0.011     0.057     6.273
 N1 #5      C4 #10         9    3     0      1.286    1.290   -0.004     0.011    10.077
 N2 #6      C1 #7         40    2     0      1.390    1.370    0.020     0.176     6.110
 N2 #6      C4 #10        40    3     0      1.391    1.370    0.021     0.179     6.110
 N2 #6      C6 #12        40    2     0      1.386    1.370    0.016     0.111     6.110
 C1 #7      C2 #8          2    2     0      1.347    1.333    0.014     0.124     9.505
 C1 #7      C7 #13         2    1     0      1.509    1.482    0.027     0.233     4.539
 C2 #8      C3 #9          2    3     1      1.495    1.468    0.027     0.229     4.565
 C2 #8      H1 #16         2    5     0      1.083    1.083    0.000     0.000     5.170
 C5 #11     C6 #12         2    2     0      1.342    1.333    0.009     0.050     9.505
 C5 #11     H2 #17         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C6 #12     H3 #18         2    5     0      1.081    1.083   -0.002     0.002     5.170
 C7 #13     C8 #14         1    3     0      1.519    1.492    0.027     0.203     4.190
 C7 #13     H4 #19         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #13     H5 #20         1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #15     H6 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #15     H7 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #15     H8 #23         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.9197


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   S1 #1      C5     3   15    2    0      90.518     98.813     -8.295      2.103      1.318
 C8   O3 #4      C9     3    6    1    0     114.025    108.055      5.970      0.691      0.923
 C3   N1 #5      C4     3    9    3    1     116.528    111.488      5.040      0.647      1.204
 C1   N2 #6      C4     2   40    3    0     117.588    121.660     -4.072      0.367      0.981
 C1   N2 #6      C6     2   40    2    0     129.454    120.651      8.803      1.590      0.997
 C4   N2 #6      C6     3   40    2    0     112.947    121.660     -8.713      1.732      0.981
 N2   C1 #7      C2    40    2    2    0     118.114    126.830     -8.716      1.366      0.773
 N2   C1 #7      C7    40    2    1    0     121.294    118.515      2.779      0.163      0.982
 C2   C1 #7      C7     2    2    1    0     120.570    122.141     -1.571      0.037      0.672
 C1   C2 #8      C3     2    2    3    1     120.801    111.297      9.504      1.008      0.545
 C1   C2 #8      H1     2    2    5    0     123.838    121.004      2.834      0.092      0.535
 C3   C2 #8      H1     3    2    5    1     115.360    117.291     -1.931      0.040      0.487
 O1   C3 #9      N1     7    3    9    1     123.518    127.084     -3.566      0.328      1.147
 O1   C3 #9      C2     7    3    2    1     117.927    122.623     -4.696      0.467      0.936
 N1   C3 #9      C2     9    3    2    2     118.551    111.408      7.143      1.190      1.120
 S1   C4 #10     N1    15    3    9    0     121.801    119.679      2.122      0.101      1.036
 S1   C4 #10     N2    15    3   40    0     109.784    117.388     -7.604      1.423      1.066
 N1   C4 #10     N2     9    3   40    0     128.414    128.078      0.336      0.002      0.844
 S1   C5 #11     C6    15    2    2    0     111.343    121.553    -10.210      2.279      0.931
 S1   C5 #11     H2    15    2    5    0     122.673    119.562      3.111      0.113      0.546
 C6   C5 #11     H2     2    2    5    0     125.983    121.004      4.979      0.281      0.535
 N2   C6 #12     C5    40    2    2    0     115.402    126.830    -11.428      2.390      0.773
 N2   C6 #12     H3    40    2    5    0     119.969    112.322      7.647      0.689      0.568
 C5   C6 #12     H3     2    2    5    0     124.626    121.004      3.622      0.150      0.535
 C1   C7 #13     C8     2    1    3    0     112.342    104.829      7.513      0.782      0.667
 C1   C7 #13     H4     2    1    5    0     110.271    110.292     -0.021      0.000      0.632
 C1   C7 #13     H5     2    1    5    0     110.075    110.292     -0.217      0.001      0.632
 C8   C7 #13     H4     3    1    5    0     107.335    108.385     -1.050      0.016      0.650
 C8   C7 #13     H5     3    1    5    0     109.203    108.385      0.818      0.009      0.650
 H4   C7 #13     H5     5    1    5    0     107.458    108.836     -1.378      0.022      0.516
 O2   C8 #14     O3     7    3    6    0     124.822    124.425      0.397      0.004      1.155
 O2   C8 #14     C7     7    3    1    0     126.079    124.410      1.669      0.057      0.938
 O3   C8 #14     C7     6    3    1    0     109.099    109.716     -0.617      0.009      1.043
 O3   C9 #15     H6     6    1    5    0     110.447    108.577      1.870      0.059      0.781
 O3   C9 #15     H7     6    1    5    0     110.488    108.577      1.911      0.062      0.781
 O3   C9 #15     H8     6    1    5    0     108.027    108.577     -0.550      0.005      0.781
 H6   C9 #15     H7     5    1    5    0     110.827    108.836      1.991      0.044      0.516
 H6   C9 #15     H8     5    1    5    0     108.483    108.836     -0.353      0.001      0.516
 H7   C9 #15     H8     5    1    5    0     108.480    108.836     -0.356      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    20.3203


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   S1 #1      C5     3   15    2    0      90.518     -8.295      0.029     -0.179      0.300
 C5   S1 #1      C4     2   15    3    0      90.518     -8.295      0.030     -0.185      0.300
 C8   O3 #4      C9     3    6    1    0     114.025      5.970      0.010      0.039      0.252
 C9   O3 #4      C8     1    6    3    0     114.025      5.970      0.011     -0.026     -0.153
 C3   N1 #5      C4     3    9    3    1     116.528      5.040      0.011      0.043      0.300
 C4   N1 #5      C3     3    9    3    1     116.528      5.040     -0.004     -0.015      0.300
 C1   N2 #6      C4     2   40    3    0     117.588     -4.072      0.020     -0.063      0.300
 C4   N2 #6      C1     3   40    2    0     117.588     -4.072      0.021     -0.063      0.300
 C1   N2 #6      C6     2   40    2    0     129.454      8.803      0.020      0.135      0.300
 C6   N2 #6      C1     2   40    2    0     129.454      8.803      0.016      0.107      0.300
 C4   N2 #6      C6     3   40    2    0     112.947     -8.713      0.021     -0.135      0.300
 C6   N2 #6      C4     2   40    3    0     112.947     -8.713      0.016     -0.106      0.300
 N2   C1 #7      C2    40    2    2    0     118.114     -8.716      0.020     -0.174      0.390
 C2   C1 #7      N2     2    2   40    0     118.114     -8.716      0.014     -0.086      0.289
 N2   C1 #7      C7    40    2    1    0     121.294      2.779      0.020      0.043      0.300
 C7   C1 #7      N2     1    2   40    0     121.294      2.779      0.027      0.058      0.300
 C2   C1 #7      C7     2    2    1    0     120.570     -1.571      0.014     -0.011      0.207
 C7   C1 #7      C2     1    2    2    0     120.570     -1.571      0.027     -0.022      0.203
 C1   C2 #8      C3     2    2    3    2     120.801      9.504      0.014      0.050      0.155
 C3   C2 #8      C1     3    2    2    2     120.801      9.504      0.027      0.073      0.112
 C1   C2 #8      H1     2    2    5    0     123.838      2.834      0.014      0.020      0.207
 H1   C2 #8      C1     5    2    2    0     123.838      2.834      0.000      0.000      0.157
 C3   C2 #8      H1     3    2    5    1     115.360     -1.931      0.027     -0.035      0.264
 H1   C2 #8      C3     5    2    3    1     115.360     -1.931      0.000      0.000      0.156
 O1   C3 #9      N1     7    3    9    2     123.518     -3.566      0.004     -0.011      0.300
 N1   C3 #9      O1     9    3    7    2     123.518     -3.566      0.011     -0.031      0.300
 O1   C3 #9      C2     7    3    2    1     117.927     -4.696      0.004     -0.040      0.794
 C2   C3 #9      O1     2    3    7    1     117.927     -4.696      0.027     -0.069      0.214
 N1   C3 #9      C2     9    3    2    3     118.551      7.143      0.011      0.061      0.300
 C2   C3 #9      N1     2    3    9    3     118.551      7.143      0.027      0.146      0.300
 S1   C4 #10     N1    15    3    9    0     121.801      2.122      0.029      0.076      0.500
 N1   C4 #10     S1     9    3   15    0     121.801      2.122     -0.004     -0.006      0.300
 S1   C4 #10     N2    15    3   40    0     109.784     -7.604      0.029     -0.274      0.500
 N2   C4 #10     S1    40    3   15    0     109.784     -7.604      0.021     -0.118      0.300
 N1   C4 #10     N2     9    3   40    0     128.414      0.336     -0.004     -0.002      0.680
 N2   C4 #10     N1    40    3    9    0     128.414      0.336      0.021      0.005      0.260
 S1   C5 #11     C6    15    2    2    0     111.343    -10.210      0.030     -0.380      0.500
 C6   C5 #11     S1     2    2   15    0     111.343    -10.210      0.009     -0.066      0.300
 S1   C5 #11     H2    15    2    5    0     122.673      3.111      0.030      0.081      0.350
 H2   C5 #11     S1     5    2   15    0     122.673      3.111     -0.002     -0.001      0.050
 C6   C5 #11     H2     2    2    5    0     125.983      4.979      0.009      0.022      0.207
 H2   C5 #11     C6     5    2    2    0     125.983      4.979     -0.002     -0.004      0.157
 N2   C6 #12     C5    40    2    2    0     115.402    -11.428      0.016     -0.181      0.390
 C5   C6 #12     N2     2    2   40    0     115.402    -11.428      0.009     -0.072      0.289
 N2   C6 #12     H3    40    2    5    0     119.969      7.647      0.016      0.144      0.463
 H3   C6 #12     N2     5    2   40    0     119.969      7.647     -0.002     -0.003      0.070
 C5   C6 #12     H3     2    2    5    0     124.626      3.622      0.009      0.016      0.207
 H3   C6 #12     C5     5    2    2    0     124.626      3.622     -0.002     -0.003      0.157
 C1   C7 #13     C8     2    1    3    0     112.342      7.513      0.027      0.107      0.206
 C8   C7 #13     C1     3    1    2    0     112.342      7.513      0.027      0.011      0.022
 C1   C7 #13     H4     2    1    5    0     110.271     -0.021      0.027      0.000      0.234
 H4   C7 #13     C1     5    1    2    0     110.271     -0.021      0.004      0.000      0.088
 C1   C7 #13     H5     2    1    5    0     110.075     -0.217      0.027     -0.004      0.234
 H5   C7 #13     C1     5    1    2    0     110.075     -0.217      0.003      0.000      0.088
 C8   C7 #13     H4     3    1    5    0     107.335     -1.050      0.027     -0.011      0.157
 H4   C7 #13     C8     5    1    3    0     107.335     -1.050      0.004     -0.001      0.115
 C8   C7 #13     H5     3    1    5    0     109.203      0.818      0.027      0.009      0.157
 H5   C7 #13     C8     5    1    3    0     109.203      0.818      0.003      0.001      0.115
 H4   C7 #13     H5     5    1    5    0     107.458     -1.378      0.004     -0.002      0.115
 H5   C7 #13     H4     5    1    5    0     107.458     -1.378      0.003     -0.001      0.115
 O2   C8 #14     O3     7    3    6    0     124.822      0.397      0.000      0.000      0.578
 O3   C8 #14     O2     6    3    7    0     124.822      0.397      0.010      0.005      0.494
 O2   C8 #14     C7     7    3    1    0     126.079      1.669      0.000      0.001      0.856
 C7   C8 #14     O2     1    3    7    0     126.079      1.669      0.027      0.017      0.154
 O3   C8 #14     C7     6    3    1    0     109.099     -0.617      0.010     -0.012      0.732
 C7   C8 #14     O3     1    3    6    0     109.099     -0.617      0.027     -0.014      0.338
 O3   C9 #15     H6     6    1    5    0     110.447      1.870      0.011      0.023      0.436
 H6   C9 #15     O3     5    1    6    0     110.447      1.870      0.001      0.000      0.013
 O3   C9 #15     H7     6    1    5    0     110.488      1.911      0.011      0.024      0.436
 H7   C9 #15     O3     5    1    6    0     110.488      1.911      0.001      0.000      0.013
 O3   C9 #15     H8     6    1    5    0     108.027     -0.550      0.011     -0.007      0.436
 H8   C9 #15     O3     5    1    6    0     108.027     -0.550      0.000      0.000      0.013
 H6   C9 #15     H7     5    1    5    0     110.827      1.991      0.001      0.001      0.115
 H7   C9 #15     H6     5    1    5    0     110.827      1.991      0.001      0.001      0.115
 H6   C9 #15     H8     5    1    5    0     108.483     -0.353      0.001      0.000      0.115
 H8   C9 #15     H6     5    1    5    0     108.483     -0.353      0.000      0.000      0.115
 H7   C9 #15     H8     5    1    5    0     108.480     -0.356      0.001      0.000      0.115
 H8   C9 #15     H7     5    1    5    0     108.480     -0.356      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0923


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   C4   C6 #12         2 40  3  2        -0.990       0.000     -0.005
 C1   N2   C6   C4 #10         2 40  2  3         1.137       0.000     -0.005
 C4   N2   C6   C1 #7          3 40  2  2        -0.953       0.000     -0.005
 N2   C1   C2   C7 #13        40  2  2  1        -1.464       0.001      0.020
 N2   C1   C7   C2 #8         40  2  1  2         1.511       0.001      0.020
 C2   C1   C7   N2 #6          2  2  1 40        -1.500       0.001      0.020
 C1   C2   C3   H1 #16         2  2  3  5         0.000       0.000      0.012
 C1   C2   H1   C3 #9          2  2  5  3         0.000       0.000      0.012
 C3   C2   H1   C1 #7          3  2  5  2         0.000       0.000      0.012
 O1   C3   N1   C2 #8          7  3  9  2         0.554       0.001      0.130
 O1   C3   C2   N1 #5          7  3  2  9        -0.523       0.001      0.130
 N1   C3   C2   O1 #2          9  3  2  7         0.526       0.001      0.130
 S1   C4   N1   N2 #6         15  3  9 40        -0.230       0.000      0.130
 S1   C4   N2   N1 #5         15  3 40  9         0.208       0.000      0.130
 N1   C4   N2   S1 #1          9  3 40 15        -0.250       0.000      0.130
 S1   C5   C6   H2 #17        15  2  2  5         0.365       0.000      0.020
 S1   C5   H2   C6 #12        15  2  5  2        -0.404       0.000      0.020
 C6   C5   H2   S1 #1          2  2  5 15         0.420       0.000      0.020
 N2   C6   C5   H3 #18        40  2  2  5        -0.568       0.000      0.012
 N2   C6   H3   C5 #11        40  2  5  2         0.592       0.000      0.012
 C5   C6   H3   N2 #6          2  2  5 40        -0.624       0.000      0.012
 O2   C8   O3   C7 #13         7  3  6  1         0.129       0.000      0.141
 O2   C8   C7   O3 #4          7  3  1  6        -0.131       0.000      0.141
 O3   C8   C7   O2 #3          6  3  1  7         0.112       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0061


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C4 #10     N1 #5      C3       15   3   9   3     0    -179.882     0.000   0.000  16.000   0.000
 S1   C4 #10     N2 #6      C1       15   3  40   2     0     179.737     0.000   0.000   3.900   0.000
 S1   C4 #10     N2 #6      C6       15   3  40   2     0       0.812     0.001   0.000   3.900   0.000
 S1   C5 #11     C6 #12     N2       15   2   2  40     0      -0.024     0.000   0.000  12.000   0.000
 S1   C5 #11     C6 #12     H3       15   2   2   5     0    -179.333     0.002   0.000  12.000   0.000
 O1   C3 #9      N1 #5      C4        7   3   9   3     1    -179.659     0.000   0.000   1.800   0.000
 O1   C3 #9      C2 #8      C1        7   3   2   2     1     179.747     0.000   0.362   1.978   0.000
 O1   C3 #9      C2 #8      H1        7   3   2   5     1      -0.261     0.000   0.000   2.046   0.000
 O2   C8 #14     O3 #4      C9        7   3   6   1     0       0.634    -0.252   0.682   7.184  -0.935
 O2   C8 #14     C7 #13     C1        7   3   1   2     0       1.814    -0.196  -0.758   0.112   0.563
 O2   C8 #14     C7 #13     H4        7   3   1   5     0    -119.565    -0.590   0.659  -1.407   0.308
 O2   C8 #14     C7 #13     H5        7   3   1   5     0     124.234    -0.513   0.659  -1.407   0.308
 O3   C8 #14     C7 #13     C1        6   3   1   2     0    -178.047     0.001   0.000   0.400   0.300
 O3   C8 #14     C7 #13     H4        6   3   1   5     0      60.574    -0.473   0.000  -0.624   0.330
 O3   C8 #14     C7 #13     H5        6   3   1   5     0     -55.627    -0.421   0.000  -0.624   0.330
 N1   C3 #9      C2 #8      C1        9   3   2   2     1       0.343     0.777   0.296   1.514   0.481
 N1   C3 #9      C2 #8      H1        9   3   2   5     1    -179.666     0.000  -0.290   1.519  -0.470
 N1   C4 #10     S1 #1      C5        9   3  15   2     0     179.555     0.000   0.000   1.423   0.000
 N1   C4 #10     N2 #6      C1        9   3  40   2     0      -0.529     0.000   0.000   3.900   0.000
 N1   C4 #10     N2 #6      C6        9   3  40   2     0    -179.454     0.000   0.000   3.900   0.000
 N2   C1 #7      C2 #8      C3       40   2   2   3     0      -0.452     0.001   0.000  12.000   0.000
 N2   C1 #7      C2 #8      H1       40   2   2   5     0     179.557     0.001   0.000  12.000   0.000
 N2   C1 #7      C7 #13     C8       40   2   1   3     0      77.350     0.000   0.000   0.000   0.000
 N2   C1 #7      C7 #13     H4       40   2   1   5     0    -162.966     0.000   0.000   0.000   0.000
 N2   C1 #7      C7 #13     H5       40   2   1   5     0     -44.575     0.000   0.000   0.000   0.000
 N2   C4 #10     S1 #1      C5       40   3  15   2     0      -0.690     0.000   0.000   1.423   0.000
 N2   C4 #10     N1 #5      C3       40   3   9   3     0       0.412     0.001   0.000  16.000   0.000
 N2   C6 #12     C5 #11     H2       40   2   2   5     0     179.525     0.001   0.000  12.000   0.000
 C1   N2 #6      C6 #12     C5        2  40   2   2     0    -179.296     0.001   0.000   3.700   0.000
 C1   N2 #6      C6 #12     H3        2  40   2   5     0       0.048     0.000   0.000   3.700   0.000
 C2   C1 #7      N2 #6      C4        2   2  40   3     0       0.512     0.000   0.000   3.700   0.000
 C2   C1 #7      N2 #6      C6        2   2  40   2     0     179.230     0.001   0.000   3.700   0.000
 C2   C1 #7      C7 #13     C8        2   2   1   3     0    -104.405    -1.029  -0.577  -0.482  -0.427
 C2   C1 #7      C7 #13     H4        2   2   1   5     0      15.279     0.010   0.501  -0.410  -0.535
 C2   C1 #7      C7 #13     H5        2   2   1   5     0     133.670    -0.606   0.501  -0.410  -0.535
 C2   C3 #9      N1 #5      C4        2   3   9   3     1      -0.290     0.000   0.000   1.800   0.000
 C3   C2 #8      C1 #7      C7        3   2   2   1     0    -178.751     0.006   0.000  12.000   0.000
 C4   S1 #1      C5 #11     C6        3  15   2   2     0       0.413     0.000   0.000   1.423   0.000
 C4   S1 #1      C5 #11     H2        3  15   2   5     0    -179.154     0.000   0.000   1.423   0.000
 C4   N2 #6      C1 #7      C7        3  40   2   1     0     178.799     0.002   0.000   3.700   0.000
 C4   N2 #6      C6 #12     C5        3  40   2   2     0      -0.530     0.000   0.000   3.700   0.000
 C4   N2 #6      C6 #12     H3        3  40   2   5     0     178.814     0.002   0.000   3.700   0.000
 C6   N2 #6      C1 #7      C7        2  40   2   1     0      -2.483     0.007   0.000   3.700   0.000
 C7   C1 #7      C2 #8      H1        1   2   2   5     0       1.257     0.006   0.000  12.000   0.000
 C7   C8 #14     O3 #4      C9        1   3   6   1     0    -179.503     0.000  -1.244   5.482   0.365
 C8   O3 #4      C9 #15     H6        3   6   1   5     0     -61.853     0.420   0.572   0.000  -0.304
 C8   O3 #4      C9 #15     H7        3   6   1   5     0      61.130     0.424   0.572   0.000  -0.304
 C8   O3 #4      C9 #15     H8        3   6   1   5     0     179.648     0.000   0.572   0.000  -0.304
 H2   C5 #11     C6 #12     H3        5   2   2   5     0       0.216     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.4164


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -28.073    17.384    39.160   -21.777   -42.232    -3.224

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      O1 #2       3.992   -0.060    0.028   -0.088   11.707  3.717  0.070 
 N2 #6      O2 #3       3.302    0.002    0.305   -0.303   14.119  3.717  0.070 
 C1 #7      S1 #1       3.922   -0.071    0.406   -0.477    0.580  4.286  0.134 
 C1 #7      O1 #2       3.554   -0.025    0.205   -0.229    1.505  3.916  0.061 
 C1 #7      O2 #3       2.842    1.429    2.396   -0.967    1.875  3.916  0.061 
 C1 #7      O3 #4       3.696   -0.051    0.138   -0.189    1.092  3.936  0.063 
 C1 #7      N1 #5       2.843    2.073    3.309   -1.236    2.174  4.015  0.066 
 C2 #8      S1 #1       4.434   -0.128    0.086   -0.214    2.430  4.286  0.134 
 C2 #8      O2 #3       3.635   -0.043    0.155   -0.198    6.965  3.916  0.061 
 C3 #9      S1 #1       3.944   -0.105    0.284   -0.389  -11.568  4.198  0.129 
 C3 #9      N2 #6       2.768    2.357    3.715   -1.358  -16.938  3.938  0.070 
 C4 #10     O1 #2       3.409   -0.021    0.235   -0.256  -26.305  3.776  0.066 
 C4 #10     O2 #3       4.342   -0.042    0.011   -0.052  -27.624  3.776  0.066 
 C4 #10     C2 #8       2.669    4.827    6.932   -2.105   -7.961  4.095  0.067 
 C5 #11     N1 #5       3.766   -0.053    0.149   -0.202    2.114  4.015  0.066 
 C5 #11     C1 #7       3.649    0.041    0.376   -0.335    0.126  4.193  0.068 
 C5 #11     C2 #8       4.630   -0.052    0.019   -0.071    0.471  4.193  0.068 
 C5 #11     C3 #9       4.703   -0.043    0.011   -0.054   -2.624  4.095  0.067 
 C6 #12     O2 #3       3.522   -0.015    0.228   -0.243    2.649  3.916  0.061 
 C6 #12     O3 #4       4.474   -0.042    0.012   -0.054    1.578  3.936  0.063 
 C6 #12     N1 #5       3.560    0.005    0.296   -0.291    2.280  4.015  0.066 
 C6 #12     C2 #8       3.680    0.024    0.341   -0.317    0.453  4.193  0.068 
 C6 #12     C3 #9       4.132   -0.067    0.060   -0.126   -3.044  4.095  0.067 
 C7 #13     N1 #5       4.352   -0.049    0.015   -0.064   -9.934  3.867  0.069 
 C7 #13     C3 #9       3.869   -0.067    0.091   -0.158    9.704  3.961  0.068 
 C7 #13     C4 #10      3.782   -0.062    0.122   -0.183    8.298  3.961  0.068 
 C7 #13     C5 #11      4.391   -0.056    0.025   -0.082   -0.730  4.075  0.067 
 C7 #13     C6 #12      3.064    1.004    1.848   -0.844   -0.797  4.075  0.067 
 C8 #14     N2 #6       3.247    0.233    0.721   -0.488  -12.445  3.938  0.070 
 C8 #14     C2 #8       3.437    0.149    0.567   -0.419   -6.383  4.095  0.067 
 C8 #14     C4 #10      4.493   -0.047    0.014   -0.062   30.878  3.984  0.068 
 C8 #14     C6 #12      3.475    0.109    0.498   -0.389   -3.104  4.095  0.067 
 C9 #15     O2 #3       2.662    1.995    3.205   -1.211  -14.655  3.747  0.067 
 C9 #15     C7 #13      3.672   -0.051    0.163   -0.214    3.732  3.938  0.068 
 H1 #16     O1 #2       2.535    0.371    0.755   -0.384   -8.236  3.280  0.036 
 H1 #16     N1 #5       3.410   -0.031    0.042   -0.072   -7.138  3.489  0.031 
 H1 #16     N2 #6       3.362   -0.025    0.062   -0.087   -2.737  3.563  0.030 
 H1 #16     C4 #10      3.747   -0.026    0.018   -0.045    8.409  3.633  0.027 
 H1 #16     C7 #13      2.747    0.345    0.669   -0.323    2.661  3.599  0.028 
 H1 #16     C8 #14      3.645   -0.027    0.026   -0.054    8.885  3.633  0.027 
 H2 #17     N2 #6       3.337   -0.023    0.068   -0.091   -2.757  3.563  0.030 
 H2 #17     C4 #10      3.569   -0.027    0.034   -0.062    6.617  3.633  0.027 
 H3 #18     S1 #1       3.615   -0.027    0.127   -0.153   -2.467  3.929  0.044 
 H3 #18     O2 #3       3.246   -0.036    0.041   -0.077   -8.614  3.280  0.036 
 H3 #18     C1 #7       2.813    0.442    0.782   -0.340   -0.498  3.793  0.025 
 H3 #18     C4 #10      3.318   -0.014    0.086   -0.099    7.111  3.633  0.027 
 H3 #18     C7 #13      2.791    0.274    0.566   -0.292    3.492  3.599  0.028 
 H3 #18     C8 #14      3.003    0.087    0.277   -0.189   10.752  3.633  0.027 
 H3 #18     H2 #17      2.591    0.011    0.116   -0.105    2.122  2.970  0.022 
 H4 #19     O2 #3       3.110   -0.032    0.071   -0.102    0.000  3.280  0.036 
 H4 #19     O3 #4       2.586    0.330    0.690   -0.360    0.000  3.325  0.035 
 H4 #19     N2 #6       3.410   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H4 #19     C2 #8       2.594    1.110    1.680   -0.570    0.000  3.793  0.025 
 H4 #19     H1 #16      2.415    0.096    0.261   -0.165    0.000  2.970  0.022 
 H5 #20     O2 #3       3.154   -0.034    0.059   -0.093    0.000  3.280  0.036 
 H5 #20     O3 #4       2.576    0.349    0.718   -0.369    0.000  3.325  0.035 
 H5 #20     N2 #6       2.744    0.322    0.645   -0.323    0.000  3.563  0.030 
 H5 #20     C2 #8       3.265    0.025    0.155   -0.130    0.000  3.793  0.025 
 H5 #20     C6 #12      2.886    0.315    0.604   -0.289    0.000  3.793  0.025 
 H5 #20     H3 #18      2.388    0.117    0.295   -0.178    0.000  2.970  0.022 
 H6 #21     O2 #3       2.661    0.167    0.448   -0.281    0.000  3.280  0.036 
 H6 #21     C8 #14      2.647    0.616    1.042   -0.426    0.000  3.633  0.027 
 H7 #22     O2 #3       2.659    0.169    0.452   -0.282    0.000  3.280  0.036 
 H7 #22     C8 #14      2.642    0.630    1.060   -0.431    0.000  3.633  0.027 
 H8 #23     C8 #14      3.260   -0.005    0.106   -0.111    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIPHES

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3         7    O4 #4         6
 C1 #5        41    C2 #6         1    C3 #7         3    C4 #8         1
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   O3 #3       O=CO   O4 #4       OC=O
 C1 #5       CO2M   C2 #6       CR     C3 #7       COO    C4 #8       CR  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    O3 #3     -0.570    O4 #4     -0.650
 C1 #5      0.906    C2 #6     -0.045    C3 #7      0.659    C4 #8      0.143
 C5 #9     -0.143    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150    H9 #23     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    O3 #3      0.000    O4 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -25.55737
 
 Bond Stretching          1.76707
 Angle Bending            5.65240
 Out-of-Plane Bending     0.15093
 Stretch-Bend             0.14658
 Bond Torsion
     Rotatable Bonds      4.82023
     Ring Bonds           0.00520
     Total Torsion        4.82544
 Nonbonded
     vdW Repulsion       45.90675
     vdW Attraction     -24.12086
     Net vdW             21.78589
 Electrostatic          -59.88568
 
     RMS gradient =  2.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #5         32   41     0      1.266    1.261    0.005     0.015     9.756
 O2 #2      C1 #5         32   41     0      1.264    1.261    0.003     0.007     9.756
 O3 #3      C3 #7          7    3     0      1.225    1.222    0.003     0.009    12.950
 O4 #4      C3 #7          6    3     0      1.349    1.355   -0.006     0.013     5.801
 O4 #4      H9 #23         6   24     0      0.977    0.981   -0.004     0.010     7.403
 C1 #5      C2 #6         41    1     0      1.521    1.510    0.011     0.034     3.830
 C2 #6      C3 #7          1    3     0      1.495    1.492    0.003     0.003     4.190
 C2 #6      C4 #8          1    1     0      1.528    1.508    0.020     0.119     4.258
 C2 #6      H1 #15         1    5     0      1.098    1.093    0.005     0.010     4.766
 C4 #8      C5 #9          1   37     0      1.515    1.486    0.029     0.291     4.957
 C4 #8      H2 #16         1    5     0      1.099    1.093    0.006     0.011     4.766
 C4 #8      H3 #17         1    5     0      1.098    1.093    0.005     0.010     4.766
 C5 #9      C6 #10        37   37     0      1.401    1.374    0.027     0.273     5.573
 C5 #9      C10 #14       37   37     0      1.401    1.374    0.027     0.277     5.573
 C6 #10     C7 #11        37   37     0      1.396    1.374    0.022     0.183     5.573
 C6 #10     H4 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #11     C8 #12        37   37     0      1.394    1.374    0.020     0.154     5.573
 C7 #11     H5 #19        37    5     0      1.086    1.084    0.002     0.001     5.306
 C8 #12     C9 #13        37   37     0      1.394    1.374    0.020     0.153     5.573
 C8 #12     H6 #20        37    5     0      1.086    1.084    0.002     0.001     5.306
 C9 #13     C10 #14       37   37     0      1.396    1.374    0.022     0.180     5.573
 C9 #13     H7 #21        37    5     0      1.086    1.084    0.002     0.001     5.306
 C10 #14    H8 #22        37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     1.7671


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   O4 #4      H9     3    6   24    0     102.137    111.948     -9.811      1.314      0.583
 O1   C1 #5      O2    32   41   32    0     127.991    130.600     -2.609      0.179      1.181
 O1   C1 #5      C2    32   41    1    0     115.264    114.689      0.575      0.009      1.209
 O2   C1 #5      C2    32   41    1    0     116.688    114.689      1.999      0.104      1.209
 C1   C2 #6      C3    41    1    3    0     108.097    108.216     -0.119      0.000      1.033
 C1   C2 #6      C4    41    1    1    0     113.314     98.422     14.892      1.438      0.330
 C1   C2 #6      H1    41    1    5    0     106.564    108.904     -2.340      0.064      0.525
 C3   C2 #6      C4     3    1    1    0     111.594    107.517      4.077      0.275      0.777
 C3   C2 #6      H1     3    1    5    0     107.441    108.385     -0.944      0.013      0.650
 C4   C2 #6      H1     1    1    5    0     109.548    110.549     -1.001      0.014      0.636
 O3   C3 #7      O4     7    3    6    0     118.673    124.425     -5.752      0.871      1.155
 O3   C3 #7      C2     7    3    1    0     126.217    124.410      1.807      0.066      0.938
 O4   C3 #7      C2     6    3    1    0     115.019    109.716      5.303      0.619      1.043
 C2   C4 #8      C5     1    1   37    0     113.536    108.617      4.919      0.387      0.756
 C2   C4 #8      H2     1    1    5    0     110.271    110.549     -0.278      0.001      0.636
 C2   C4 #8      H3     1    1    5    0     110.849    110.549      0.300      0.001      0.636
 C5   C4 #8      H2    37    1    5    0     107.330    109.491     -2.161      0.065      0.627
 C5   C4 #8      H3    37    1    5    0     109.218    109.491     -0.273      0.001      0.627
 H2   C4 #8      H3     5    1    5    0     105.250    108.836     -3.586      0.149      0.516
 C4   C5 #9      C6     1   37   37    0     120.535    120.419      0.116      0.000      0.803
 C4   C5 #9      C10    1   37   37    0     120.421    120.419      0.002      0.000      0.803
 C6   C5 #9      C10   37   37   37    0     119.041    119.977     -0.936      0.013      0.669
 C5   C6 #10     C7    37   37   37    0     120.452    119.977      0.475      0.003      0.669
 C5   C6 #10     H4    37   37    5    0     119.922    120.571     -0.649      0.005      0.563
 C7   C6 #10     H4    37   37    5    0     119.625    120.571     -0.946      0.011      0.563
 C6   C7 #11     C8    37   37   37    0     120.058    119.977      0.081      0.000      0.669
 C6   C7 #11     H5    37   37    5    0     119.779    120.571     -0.792      0.008      0.563
 C8   C7 #11     H5    37   37    5    0     120.163    120.571     -0.408      0.002      0.563
 C7   C8 #12     C9    37   37   37    0     119.935    119.977     -0.042      0.000      0.669
 C7   C8 #12     H6    37   37    5    0     120.048    120.571     -0.523      0.003      0.563
 C9   C8 #12     H6    37   37    5    0     120.015    120.571     -0.556      0.004      0.563
 C8   C9 #13     C10   37   37   37    0     120.046    119.977      0.069      0.000      0.669
 C8   C9 #13     H7    37   37    5    0     120.206    120.571     -0.365      0.002      0.563
 C10  C9 #13     H7    37   37    5    0     119.747    120.571     -0.824      0.008      0.563
 C5   C10 #14    C9    37   37   37    0     120.468    119.977      0.491      0.004      0.669
 C5   C10 #14    H8    37   37    5    0     119.852    120.571     -0.719      0.006      0.563
 C9   C10 #14    H8    37   37    5    0     119.679    120.571     -0.892      0.010      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.6524


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   O4 #4      H9     3    6   24    0     102.137     -9.811     -0.006      0.029      0.215
 H9   O4 #4      C3    24    6    3    0     102.137     -9.811     -0.004      0.007      0.064
 O1   C1 #5      O2    32   41   32    0     127.991     -2.609      0.005     -0.020      0.652
 O2   C1 #5      O1    32   41   32    0     127.991     -2.609      0.003     -0.014      0.652
 O1   C1 #5      C2    32   41    1    0     115.264      0.575      0.005      0.006      0.943
 C2   C1 #5      O1     1   41   32    0     115.264      0.575      0.011      0.008      0.503
 O2   C1 #5      C2    32   41    1    0     116.688      1.999      0.003      0.015      0.943
 C2   C1 #5      O2     1   41   32    0     116.688      1.999      0.011      0.028      0.503
 C1   C2 #6      C3    41    1    3    0     108.097     -0.119      0.011     -0.001      0.300
 C3   C2 #6      C1     3    1   41    0     108.097     -0.119      0.003      0.000      0.300
 C1   C2 #6      C4    41    1    1    0     113.314     14.892      0.011      0.021      0.051
 C4   C2 #6      C1     1    1   41    0     113.314     14.892      0.020      0.092      0.122
 C1   C2 #6      H1    41    1    5    0     106.564     -2.340      0.011     -0.008      0.118
 H1   C2 #6      C1     5    1   41    0     106.564     -2.340      0.005     -0.003      0.093
 C3   C2 #6      C4     3    1    1    0     111.594      4.077      0.003      0.003      0.092
 C4   C2 #6      C3     1    1    3    0     111.594      4.077      0.020      0.044      0.211
 C3   C2 #6      H1     3    1    5    0     107.441     -0.944      0.003     -0.001      0.157
 H1   C2 #6      C3     5    1    3    0     107.441     -0.944      0.005     -0.001      0.115
 C4   C2 #6      H1     1    1    5    0     109.548     -1.001      0.020     -0.011      0.227
 H1   C2 #6      C4     5    1    1    0     109.548     -1.001      0.005     -0.001      0.070
 O3   C3 #7      O4     7    3    6    0     118.673     -5.752      0.003     -0.027      0.578
 O4   C3 #7      O3     6    3    7    0     118.673     -5.752     -0.006      0.039      0.494
 O3   C3 #7      C2     7    3    1    0     126.217      1.807      0.003      0.012      0.856
 C2   C3 #7      O3     1    3    7    0     126.217      1.807      0.003      0.002      0.154
 O4   C3 #7      C2     6    3    1    0     115.019      5.303     -0.006     -0.054      0.732
 C2   C3 #7      O4     1    3    6    0     115.019      5.303      0.003      0.014      0.338
 C2   C4 #8      C5     1    1   37    0     113.536      4.919      0.020      0.038      0.152
 C5   C4 #8      C2    37    1    1    0     113.536      4.919      0.029      0.094      0.260
 C2   C4 #8      H2     1    1    5    0     110.271     -0.278      0.020     -0.003      0.227
 H2   C4 #8      C2     5    1    1    0     110.271     -0.278      0.006      0.000      0.070
 C2   C4 #8      H3     1    1    5    0     110.849      0.300      0.020      0.003      0.227
 H3   C4 #8      C2     5    1    1    0     110.849      0.300      0.005      0.000      0.070
 C5   C4 #8      H2    37    1    5    0     107.330     -2.161      0.029     -0.046      0.287
 H2   C4 #8      C5     5    1   37    0     107.330     -2.161      0.006     -0.002      0.074
 C5   C4 #8      H3    37    1    5    0     109.218     -0.273      0.029     -0.006      0.287
 H3   C4 #8      C5     5    1   37    0     109.218     -0.273      0.005      0.000      0.074
 H2   C4 #8      H3     5    1    5    0     105.250     -3.586      0.006     -0.006      0.115
 H3   C4 #8      H2     5    1    5    0     105.250     -3.586      0.005     -0.006      0.115
 C4   C5 #9      C6     1   37   37    0     120.535      0.116      0.029      0.004      0.485
 C6   C5 #9      C4    37   37    1    0     120.535      0.116      0.027      0.002      0.311
 C4   C5 #9      C10    1   37   37    0     120.421      0.002      0.029      0.000      0.485
 C10  C5 #9      C4    37   37    1    0     120.421      0.002      0.027      0.000      0.311
 C6   C5 #9      C10   37   37   37    0     119.041     -0.936      0.027      0.026     -0.411
 C10  C5 #9      C6    37   37   37    0     119.041     -0.936      0.027      0.026     -0.411
 C5   C6 #10     C7    37   37   37    0     120.452      0.475      0.027     -0.013     -0.411
 C7   C6 #10     C5    37   37   37    0     120.452      0.475      0.022     -0.011     -0.411
 C5   C6 #10     H4    37   37    5    0     119.922     -0.649      0.027     -0.011      0.250
 H4   C6 #10     C5     5   37   37    0     119.922     -0.649      0.004     -0.002      0.279
 C7   C6 #10     H4    37   37    5    0     119.625     -0.946      0.022     -0.013      0.250
 H4   C6 #10     C7     5   37   37    0     119.625     -0.946      0.004     -0.002      0.279
 C6   C7 #11     C8    37   37   37    0     120.058      0.081      0.022     -0.002     -0.411
 C8   C7 #11     C6    37   37   37    0     120.058      0.081      0.020     -0.002     -0.411
 C6   C7 #11     H5    37   37    5    0     119.779     -0.792      0.022     -0.011      0.250
 H5   C7 #11     C6     5   37   37    0     119.779     -0.792      0.002     -0.001      0.279
 C8   C7 #11     H5    37   37    5    0     120.163     -0.408      0.020     -0.005      0.250
 H5   C7 #11     C8     5   37   37    0     120.163     -0.408      0.002     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     119.935     -0.042      0.020      0.001     -0.411
 C9   C8 #12     C7    37   37   37    0     119.935     -0.042      0.020      0.001     -0.411
 C7   C8 #12     H6    37   37    5    0     120.048     -0.523      0.020     -0.007      0.250
 H6   C8 #12     C7     5   37   37    0     120.048     -0.523      0.002     -0.001      0.279
 C9   C8 #12     H6    37   37    5    0     120.015     -0.556      0.020     -0.007      0.250
 H6   C8 #12     C9     5   37   37    0     120.015     -0.556      0.002     -0.001      0.279
 C8   C9 #13     C10   37   37   37    0     120.046      0.069      0.020     -0.001     -0.411
 C10  C9 #13     C8    37   37   37    0     120.046      0.069      0.022     -0.002     -0.411
 C8   C9 #13     H7    37   37    5    0     120.206     -0.365      0.020     -0.005      0.250
 H7   C9 #13     C8     5   37   37    0     120.206     -0.365      0.002     -0.001      0.279
 C10  C9 #13     H7    37   37    5    0     119.747     -0.824      0.022     -0.011      0.250
 H7   C9 #13     C10    5   37   37    0     119.747     -0.824      0.002     -0.001      0.279
 C5   C10 #14    C9    37   37   37    0     120.468      0.491      0.027     -0.014     -0.411
 C9   C10 #14    C5    37   37   37    0     120.468      0.491      0.022     -0.011     -0.411
 C5   C10 #14    H8    37   37    5    0     119.852     -0.719      0.027     -0.012      0.250
 H8   C10 #14    C5     5   37   37    0     119.852     -0.719      0.004     -0.002      0.279
 C9   C10 #14    H8    37   37    5    0     119.679     -0.892      0.022     -0.012      0.250
 H8   C10 #14    C9     5   37   37    0     119.679     -0.892      0.004     -0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1466


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #6         32 41 32  1        -2.572       0.026      0.178
 O1   C1   C2   O2 #2         32 41  1 32         2.241       0.020      0.178
 O2   C1   C2   O1 #1         32 41  1 32        -2.269       0.020      0.178
 O3   C3   O4   C2 #6          7  3  6  1         2.953       0.027      0.141
 O3   C3   C2   O4 #4          7  3  1  6        -3.212       0.032      0.141
 O4   C3   C2   O3 #3          6  3  1  7         2.859       0.025      0.141
 C4   C5   C6   C10 #14        1 37 37 37         0.545       0.000      0.040
 C4   C5   C10  C6 #10         1 37 37 37        -0.545       0.000      0.040
 C6   C5   C10  C4 #8         37 37 37  1         0.537       0.000      0.040
 C5   C6   C7   H4 #18        37 37 37  5        -0.367       0.000      0.015
 C5   C6   H4   C7 #11        37 37  5 37         0.365       0.000      0.015
 C7   C6   H4   C5 #9         37 37  5 37        -0.364       0.000      0.015
 C6   C7   C8   H5 #19        37 37 37  5        -0.321       0.000      0.015
 C6   C7   H5   C8 #12        37 37  5 37         0.320       0.000      0.015
 C8   C7   H5   C6 #10        37 37  5 37        -0.321       0.000      0.015
 C7   C8   C9   H6 #20        37 37 37  5        -0.347       0.000      0.015
 C7   C8   H6   C9 #13        37 37  5 37         0.347       0.000      0.015
 C9   C8   H6   C7 #11        37 37  5 37        -0.347       0.000      0.015
 C8   C9   C10  H7 #21        37 37 37  5        -0.332       0.000      0.015
 C8   C9   H7   C10 #14       37 37  5 37         0.332       0.000      0.015
 C10  C9   H7   C8 #12        37 37  5 37        -0.331       0.000      0.015
 C5   C10  C9   H8 #22        37 37 37  5         0.297       0.000      0.015
 C5   C10  H8   C9 #13        37 37  5 37        -0.295       0.000      0.015
 C9   C10  H8   C5 #9         37 37  5 37         0.294       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1509


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #5      C2 #6      C3       32  41   1   3     0      57.125     0.423   0.000   0.600   0.000
 O1   C1 #5      C2 #6      C4       32  41   1   1     0    -178.650     0.001   0.000   1.263   0.000
 O1   C1 #5      C2 #6      H1       32  41   1   5     0     -58.099     0.000   0.000   0.000  -0.106
 O2   C1 #5      C2 #6      C3       32  41   1   3     0    -125.384     0.399   0.000   0.600   0.000
 O2   C1 #5      C2 #6      C4       32  41   1   1     0      -1.159     0.001   0.000   1.263   0.000
 O2   C1 #5      C2 #6      H1       32  41   1   5     0     119.392    -0.106   0.000   0.000  -0.106
 O3   C3 #7      O4 #4      H9        7   3   6  24     0       9.265     1.756   1.662   6.152  -0.058
 O3   C3 #7      C2 #6      C1        7   3   1  41     0    -118.088     0.710   0.000   0.400   0.400
 O3   C3 #7      C2 #6      C4        7   3   1   1     0     116.663     0.661   0.825   0.139   0.325
 O3   C3 #7      C2 #6      H1        7   3   1   5     0      -3.440     0.959   0.659  -1.407   0.308
 O4   C3 #7      C2 #6      C1        6   3   1  41     0      65.457     0.337   0.000   0.400   0.300
 O4   C3 #7      C2 #6      C4        6   3   1   1     0     -59.793    -0.337  -0.117  -0.333   0.202
 O4   C3 #7      C2 #6      H1        6   3   1   5     0    -179.895     0.000   0.000  -0.624   0.330
 C1   C2 #6      C4 #8      C5       41   1   1  37     0     172.475     0.011   0.000   0.000   0.300
 C1   C2 #6      C4 #8      H2       41   1   1   5     0      51.995    -0.006   0.000   0.000  -0.141
 C1   C2 #6      C4 #8      H3       41   1   1   5     0     -64.153    -0.002   0.000   0.000  -0.141
 C2   C3 #7      O4 #4      H9        1   3   6  24     0    -173.994     0.039  -1.166   5.078  -0.545
 C2   C4 #8      C5 #9      C6        1   1  37  37     0     103.948     0.423   0.000   0.449   0.000
 C2   C4 #8      C5 #9      C10       1   1  37  37     0     -75.419     0.421   0.000   0.449   0.000
 C3   C2 #6      C4 #8      C5        3   1   1  37     0     -65.225     0.006   0.000   0.000   0.300
 C3   C2 #6      C4 #8      H2        3   1   1   5     0     174.295     0.000  -0.256   0.058   0.000
 C3   C2 #6      C4 #8      H3        3   1   1   5     0      58.147    -0.154  -0.256   0.058   0.000
 C4   C5 #9      C6 #10     C7        1  37  37  37     0    -179.604     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H4        1  37  37   5     0      -0.028     0.000   0.000   7.000   0.000
 C4   C5 #9      C10 #14    C9        1  37  37  37     0     179.600     0.000   0.000   7.000   0.000
 C4   C5 #9      C10 #14    H8        1  37  37   5     0      -0.058     0.000   0.000   7.000   0.000
 C5   C4 #8      C2 #6      H1       37   1   1   5     0      53.631     0.011   0.000   0.000   0.389
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.082     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H5       37  37  37   5     0     179.712     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     C8       37  37  37  37     0      -0.072     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     H7       37  37  37   5     0    -179.690     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H2       37  37   1   5     0    -133.926     0.123   0.000  -0.420   0.391
 C6   C5 #9      C4 #8      H3       37  37   1   5     0     -20.312     0.240   0.000  -0.420   0.391
 C6   C5 #9      C10 #14    C9       37  37  37  37     0       0.223     0.000   0.000   7.000   0.000
 C6   C5 #9      C10 #14    H8       37  37  37   5     0    -179.435     0.001   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.073     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H6       37  37  37   5     0     179.672     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      C10      37  37  37  37     0      -0.228     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -0.077     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H7       37  37  37   5     0     179.539     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H4       37  37  37   5     0    -179.496     0.001   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H8       37  37  37   5     0     179.586     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H5       37  37  37   5     0    -179.556     0.000   0.000   7.000   0.000
 C10  C5 #9      C4 #8      H2       37  37   1   5     0      46.707    -0.177   0.000  -0.420   0.391
 C10  C5 #9      C4 #8      H3       37  37   1   5     0     160.321     0.047   0.000  -0.420   0.391
 C10  C5 #9      C6 #10     H4       37  37  37   5     0     179.348     0.001   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H6       37  37  37   5     0    -179.677     0.000   0.000   7.000   0.000
 H1   C2 #6      C4 #8      H2        5   1   1   5     0     -66.849    -0.964   0.284  -1.386   0.314
 H1   C2 #6      C4 #8      H3        5   1   1   5     0     177.002    -0.002   0.284  -1.386   0.314
 H4   C6 #10     C7 #11     H5        5  37  37   5     0       0.135     0.000   0.000   7.000   0.000
 H5   C7 #11     C8 #12     H6        5  37  37   5     0       0.043     0.000   0.000   7.000   0.000
 H6   C8 #12     C9 #13     H7        5  37  37   5     0      -0.060     0.000   0.000   7.000   0.000
 H7   C9 #13     C10 #14    H8        5  37  37   5     0      -0.032     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.8254


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -33.280    21.786    45.907   -24.121   -59.886     4.820

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       3.465   -0.074    0.107   -0.181   48.461  3.559  0.076 
 O4 #4      O1 #1       3.388   -0.064    0.158   -0.222   56.502  3.590  0.076 
 O4 #4      O2 #2       3.577   -0.076    0.080   -0.156   53.565  3.590  0.076 
 C1 #5      O3 #3       3.414   -0.022    0.231   -0.253  -37.126  3.776  0.066 
 C1 #5      O4 #4       2.926    0.726    1.456   -0.730  -49.287  3.799  0.067 
 C3 #7      O1 #1       2.818    1.324    2.305   -0.982  -51.497  3.823  0.068 
 C3 #7      O2 #2       3.417   -0.008    0.276   -0.284  -42.609  3.823  0.068 
 C4 #8      O1 #1       3.688   -0.067    0.099   -0.166   -8.606  3.795  0.069 
 C4 #8      O2 #2       2.708    1.974    3.196   -1.223  -11.663  3.795  0.069 
 C4 #8      O3 #3       3.463   -0.044    0.179   -0.223   -5.799  3.747  0.067 
 C4 #8      O4 #4       2.945    0.596    1.271   -0.675   -7.756  3.771  0.068 
 C5 #9      O2 #2       4.211   -0.057    0.029   -0.085   10.065  3.955  0.064 
 C5 #9      O3 #3       3.631   -0.042    0.157   -0.199    7.379  3.916  0.061 
 C5 #9      O4 #4       3.635   -0.041    0.170   -0.211    8.406  3.936  0.063 
 C5 #9      C1 #5       3.900   -0.060    0.124   -0.184   -8.197  4.095  0.067 
 C5 #9      C3 #7       3.073    1.033    1.892   -0.859   -7.541  4.095  0.067 
 C6 #10     O3 #3       3.931   -0.061    0.058   -0.119    7.132  3.916  0.061 
 C6 #10     O4 #4       3.699   -0.051    0.137   -0.188    8.636  3.936  0.063 
 C6 #10     C2 #6       3.505    0.070    0.424   -0.355    0.473  4.075  0.067 
 C6 #10     C3 #7       3.503    0.085    0.454   -0.370   -9.238  4.095  0.067 
 C7 #11     C2 #6       4.704   -0.042    0.010   -0.052    0.472  4.075  0.067 
 C7 #11     C3 #7       4.607   -0.047    0.014   -0.062   -7.049  4.095  0.067 
 C7 #11     C4 #8       3.818   -0.052    0.151   -0.204   -1.386  4.075  0.067 
 C8 #12     C4 #8       4.319   -0.059    0.031   -0.091   -1.636  4.075  0.067 
 C8 #12     C5 #9       2.804    3.836    5.649   -1.814    1.878  4.193  0.068 
 C9 #13     C2 #6       4.522   -0.050    0.017   -0.067    0.490  4.075  0.067 
 C9 #13     C4 #8       3.817   -0.052    0.152   -0.204   -1.386  4.075  0.067 
 C9 #13     C6 #10      2.789    4.044    5.921   -1.877    1.974  4.193  0.068 
 C10 #14    O3 #3       4.245   -0.050    0.021   -0.072    6.610  3.916  0.061 
 C10 #14    C1 #5       4.588   -0.048    0.015   -0.063   -9.729  4.095  0.067 
 C10 #14    C2 #6       3.257    0.402    0.972   -0.570    0.508  4.075  0.067 
 C10 #14    C3 #7       3.953   -0.064    0.105   -0.168   -8.200  4.095  0.067 
 C10 #14    C7 #11      2.788    4.049    5.928   -1.879    1.974  4.193  0.068 
 H1 #15     O1 #1       2.604    0.351    0.716   -0.365    0.000  3.368  0.034 
 H1 #15     O2 #2       3.053   -0.013    0.117   -0.131    0.000  3.368  0.034 
 H1 #15     O3 #3       2.550    0.341    0.712   -0.370    0.000  3.280  0.036 
 H1 #15     O4 #4       3.300   -0.035    0.039   -0.074    0.000  3.325  0.035 
 H1 #15     C5 #9       2.748    0.590    0.985   -0.395    0.000  3.793  0.025 
 H1 #15     C6 #10      3.880   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H1 #15     C10 #14     2.964    0.214    0.458   -0.243    0.000  3.793  0.025 
 H2 #16     O2 #2       2.550    0.472    0.890   -0.418    0.000  3.368  0.034 
 H2 #16     C1 #5       2.747    0.384    0.720   -0.336    0.000  3.633  0.027 
 H2 #16     C3 #7       3.449   -0.024    0.053   -0.077    0.000  3.633  0.027 
 H2 #16     C6 #10      3.292    0.017    0.141   -0.124    0.000  3.793  0.025 
 H2 #16     C9 #13      4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H2 #16     C10 #14     2.708    0.697    1.131   -0.433    0.000  3.793  0.025 
 H2 #16     H1 #15      2.545    0.026    0.144   -0.118    0.000  2.970  0.022 
 H3 #17     O2 #2       2.738    0.153    0.418   -0.265    0.000  3.368  0.034 
 H3 #17     O4 #4       2.656    0.216    0.519   -0.304    0.000  3.325  0.035 
 H3 #17     C1 #5       2.848    0.228    0.494   -0.266    0.000  3.633  0.027 
 H3 #17     C3 #7       2.753    0.373    0.705   -0.331    0.000  3.633  0.027 
 H3 #17     C6 #10      2.624    0.985    1.515   -0.530    0.000  3.793  0.025 
 H3 #17     C7 #11      4.008   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H3 #17     C10 #14     3.404   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H3 #17     H1 #15      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H4 #18     O4 #4       3.206   -0.034    0.056   -0.090   -9.944  3.325  0.035 
 H4 #18     C2 #6       3.653   -0.028    0.023   -0.051   -0.605  3.599  0.028 
 H4 #18     C3 #7       3.419   -0.022    0.059   -0.082    9.463  3.633  0.027 
 H4 #18     C4 #8       2.737    0.362    0.692   -0.330    1.923  3.599  0.028 
 H4 #18     C8 #12      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #18     C9 #13      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #18     C10 #14     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #18     H3 #17      2.395    0.112    0.286   -0.175    0.000  2.970  0.022 
 H5 #19     C5 #9       3.409   -0.006    0.093   -0.099   -1.550  3.793  0.025 
 H5 #19     C9 #13      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H5 #19     C10 #14     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #19     H4 #18      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H6 #20     C5 #9       3.890   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H6 #20     C6 #10      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H6 #20     C10 #14     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H6 #20     H5 #19      2.483    0.052    0.191   -0.138    2.212  2.970  0.022 
 H7 #21     C5 #9       3.409   -0.006    0.093   -0.099   -1.550  3.793  0.025 
 H7 #21     C6 #10      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H7 #21     C7 #11      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H7 #21     H6 #20      2.483    0.052    0.190   -0.138    2.212  2.970  0.022 
 H8 #22     C2 #6       3.217   -0.003    0.113   -0.117   -0.686  3.599  0.028 
 H8 #22     C4 #8       2.734    0.368    0.701   -0.333    1.926  3.599  0.028 
 H8 #22     C6 #10      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #22     C7 #11      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H8 #22     C8 #12      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #22     H1 #15      2.679   -0.006    0.078   -0.085    0.000  2.970  0.022 
 H8 #22     H2 #16      2.586    0.013    0.119   -0.106    0.000  2.970  0.022 
 H8 #22     H7 #21      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H9 #23     O3 #3       2.152    0.005    0.091   -0.087  -32.230  2.443  0.019 
 H9 #23     C2 #6       3.179   -0.032    0.048   -0.081   -1.736  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GIRDOA01

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           2
 SUBRING  1 has  2 PI electrons
      PI PAIR ON SP2-N          20
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    N1 #2         8    C1 #3        20    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 H6 #13        5    H7 #14        5    H8 #15        5    H9 #16        5
 H10 #17       5    C1B #18      20    P1B #19      26    N1B #20       8
 C4B #21       1    C3B #22       1    C2B #23       1    C5B #24       1
 H5B #25       5    H6B #26       5    H7B #27       5    H3B #28       5
 H4B #29       5    H1B #30       5    H2B #31       5    H8B #32       5
 H9B #33       5    H10B #34      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      N1 #2       NR     C1 #3       CR4R   C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 H6 #13      HC     H7 #14      HC     H8 #15      HC     H9 #16      HC  
 H10 #17     HC     C1B #18     CR4R   P1B #19     P      N1B #20     NR  
 C4B #21     CR     C3B #22     CR     C2B #23     CR     C5B #24     CR  
 H5B #25     HC     H6B #26     HC     H7B #27     HC     H3B #28     HC  
 H4B #29     HC     H1B #30     HC     H2B #31     HC     H8B #32     HC  
 H9B #33     HC     H10B #34    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.413    N1 #2     -0.750    C1 #3      0.456    C2 #4      0.270
 C3 #5      0.167    C4 #6      0.000    C5 #7      0.270    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    C1B #18    0.456    P1B #19   -0.413    N1B #20   -0.750
 C4B #21    0.000    C3B #22    0.167    C2B #23    0.270    C5B #24    0.270
 H5B #25    0.000    H6B #26    0.000    H7B #27    0.000    H3B #28    0.000
 H4B #29    0.000    H1B #30    0.000    H2B #31    0.000    H8B #32    0.000
 H9B #33    0.000    H10B #34   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    C1B #18    0.000    P1B #19    0.000    N1B #20    0.000
 C4B #21    0.000    C3B #22    0.000    C2B #23    0.000    C5B #24    0.000
 H5B #25    0.000    H6B #26    0.000    H7B #27    0.000    H3B #28    0.000
 H4B #29    0.000    H1B #30    0.000    H2B #31    0.000    H8B #32    0.000
 H9B #33    0.000    H10B #34   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -12.93127
 
 Bond Stretching          3.80461
 Angle Bending           15.29885
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.24133
 Bond Torsion
     Rotatable Bonds     -0.40943
     Ring Bonds           5.18756
     Total Torsion        4.77813
 Nonbonded
     vdW Repulsion       62.65171
     vdW Attraction     -39.22115
     Net vdW             23.43055
 Electrostatic          -58.00208
 
     RMS gradient =  2.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      C1 #3         26   20     0      1.927    1.853    0.074     0.889     2.588
 P1 #1      C3 #5         26    1     0      1.843    1.830    0.013     0.031     2.790
 P1 #1      C1B #18       26   20     0      1.877    1.853    0.024     0.101     2.588
 N1 #2      C1 #3          8   20     0      1.491    1.456    0.035     0.423     5.107
 N1 #2      C2 #4          8    1     0      1.464    1.451    0.013     0.062     5.084
 N1 #2      C5 #7          8    1     0      1.459    1.451    0.008     0.023     5.084
 C1 #3      C4 #6         20    1     0      1.534    1.504    0.030     0.291     4.650
 C1 #3      P1B #19       20   26     0      1.877    1.853    0.024     0.101     2.588
 C2 #4      C3 #5          1    1     0      1.522    1.508    0.014     0.057     4.258
 C2 #4      H1 #8          1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #4      H2 #9          1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      H3 #10         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      H4 #11         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #6      H5 #12         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #6      H6 #13         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #6      H7 #14         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #7      H8 #15         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #7      H9 #16         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #7      H10 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1B #18    P1B #19       20   26     0      1.927    1.853    0.074     0.889     2.588
 C1B #18    N1B #20       20    8     0      1.491    1.456    0.035     0.423     5.107
 C1B #18    C4B #21       20    1     0      1.534    1.504    0.030     0.290     4.650
 P1B #19    C3B #22       26    1     0      1.843    1.830    0.013     0.031     2.790
 N1B #20    C2B #23        8    1     0      1.464    1.451    0.013     0.062     5.084
 N1B #20    C5B #24        8    1     0      1.459    1.451    0.008     0.023     5.084
 C4B #21    H5B #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4B #21    H6B #26        1    5     0      1.097    1.093    0.004     0.006     4.766
 C4B #21    H7B #27        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3B #22    C2B #23        1    1     0      1.522    1.508    0.014     0.057     4.258
 C3B #22    H3B #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3B #22    H4B #29        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2B #23    H1B #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2B #23    H2B #31        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5B #24    H8B #32        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5B #24    H9B #33        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5B #24    H10B #34       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.8046


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C3    20   26    1    0      92.093     98.171     -6.078      0.908      1.075
 C1   P1 #1      C1B   20   26   20    4      84.811     83.624      1.187      0.038      1.252
 C3   P1 #1      C1B    1   26   20    0     104.625     98.171      6.454      0.937      1.075
 C1   N1 #2      C2    20    8    1    0     111.111    105.873      5.238      0.708      1.221
 C1   N1 #2      C5    20    8    1    0     114.236    105.873      8.363      1.763      1.221
 C2   N1 #2      C5     1    8    1    0     111.971    107.018      4.953      0.566      1.090
 P1   C1 #3      N1    26   20    8    0     103.809    111.782     -7.973      1.286      0.874
 P1   C1 #3      C4    26   20    1    0     113.415    117.611     -4.196      0.286      0.721
 P1   C1 #3      P1B   26   20   26    4      95.189     96.811     -1.622      0.046      0.789
 N1   C1 #3      C4     8   20    1    0     109.685    111.090     -1.405      0.047      1.080
 N1   C1 #3      P1B    8   20   26    0     114.139    111.782      2.357      0.105      0.874
 C4   C1 #3      P1B    1   20   26    0     118.872    117.611      1.261      0.025      0.721
 N1   C2 #4      C3     8    1    1    0     107.428    108.290     -0.862      0.013      0.777
 N1   C2 #4      H1     8    1    5    0     110.700    110.297      0.403      0.002      0.653
 N1   C2 #4      H2     8    1    5    0     111.926    110.297      1.629      0.038      0.653
 C3   C2 #4      H1     1    1    5    0     109.281    110.549     -1.268      0.023      0.636
 C3   C2 #4      H2     1    1    5    0     110.994    110.549      0.445      0.003      0.636
 H1   C2 #4      H2     5    1    5    0     106.519    108.836     -2.317      0.062      0.516
 P1   C3 #5      C2    26    1    1    0     107.158    109.879     -2.721      0.138      0.833
 P1   C3 #5      H3    26    1    5    0     107.565    111.172     -3.607      0.136      0.466
 P1   C3 #5      H4    26    1    5    0     113.148    111.172      1.976      0.039      0.466
 C2   C3 #5      H3     1    1    5    0     109.477    110.549     -1.072      0.016      0.636
 C2   C3 #5      H4     1    1    5    0     112.009    110.549      1.460      0.029      0.636
 H3   C3 #5      H4     5    1    5    0     107.367    108.836     -1.469      0.025      0.516
 C1   C4 #6      H5    20    1    5    0     112.483    111.000      1.483      0.034      0.706
 C1   C4 #6      H6    20    1    5    0     111.273    111.000      0.273      0.001      0.706
 C1   C4 #6      H7    20    1    5    0     111.474    111.000      0.474      0.003      0.706
 H5   C4 #6      H6     5    1    5    0     106.646    108.836     -2.190      0.055      0.516
 H5   C4 #6      H7     5    1    5    0     107.079    108.836     -1.757      0.035      0.516
 H6   C4 #6      H7     5    1    5    0     107.597    108.836     -1.239      0.018      0.516
 N1   C5 #7      H8     8    1    5    0     111.618    110.297      1.321      0.025      0.653
 N1   C5 #7      H9     8    1    5    0     109.750    110.297     -0.547      0.004      0.653
 N1   C5 #7      H10    8    1    5    0     113.264    110.297      2.967      0.123      0.653
 H8   C5 #7      H9     5    1    5    0     106.085    108.836     -2.751      0.087      0.516
 H8   C5 #7      H10    5    1    5    0     108.383    108.836     -0.453      0.002      0.516
 H9   C5 #7      H10    5    1    5    0     107.408    108.836     -1.428      0.023      0.516
 P1   C1B #18    P1B   26   20   26    4      95.189     96.811     -1.622      0.046      0.789
 P1   C1B #18    N1B   26   20    8    0     114.139    111.782      2.357      0.105      0.874
 P1   C1B #18    C4B   26   20    1    0     118.872    117.611      1.261      0.025      0.721
 P1B  C1B #18    N1B   26   20    8    0     103.810    111.782     -7.972      1.286      0.874
 P1B  C1B #18    C4B   26   20    1    0     113.415    117.611     -4.196      0.286      0.721
 N1B  C1B #18    C4B    8   20    1    0     109.685    111.090     -1.405      0.047      1.080
 C1   P1B #19    C1B   20   26   20    4      84.811     83.624      1.187      0.038      1.252
 C1   P1B #19    C3B   20   26    1    0     104.625     98.171      6.454      0.937      1.075
 C1B  P1B #19    C3B   20   26    1    0      92.093     98.171     -6.078      0.908      1.075
 C1B  N1B #20    C2B   20    8    1    0     111.111    105.873      5.238      0.707      1.221
 C1B  N1B #20    C5B   20    8    1    0     114.237    105.873      8.364      1.763      1.221
 C2B  N1B #20    C5B    1    8    1    0     111.971    107.018      4.953      0.566      1.090
 C1B  C4B #21    H5B   20    1    5    0     112.483    111.000      1.483      0.034      0.706
 C1B  C4B #21    H6B   20    1    5    0     111.273    111.000      0.273      0.001      0.706
 C1B  C4B #21    H7B   20    1    5    0     111.475    111.000      0.475      0.003      0.706
 H5B  C4B #21    H6B    5    1    5    0     106.646    108.836     -2.190      0.055      0.516
 H5B  C4B #21    H7B    5    1    5    0     107.079    108.836     -1.757      0.035      0.516
 H6B  C4B #21    H7B    5    1    5    0     107.596    108.836     -1.240      0.018      0.516
 P1B  C3B #22    C2B   26    1    1    0     107.158    109.879     -2.721      0.138      0.833
 P1B  C3B #22    H3B   26    1    5    0     107.566    111.172     -3.606      0.136      0.466
 P1B  C3B #22    H4B   26    1    5    0     113.148    111.172      1.976      0.039      0.466
 C2B  C3B #22    H3B    1    1    5    0     109.477    110.549     -1.072      0.016      0.636
 C2B  C3B #22    H4B    1    1    5    0     112.009    110.549      1.460      0.029      0.636
 H3B  C3B #22    H4B    5    1    5    0     107.368    108.836     -1.468      0.025      0.516
 N1B  C2B #23    C3B    8    1    1    0     107.428    108.290     -0.862      0.013      0.777
 N1B  C2B #23    H1B    8    1    5    0     110.700    110.297      0.403      0.002      0.653
 N1B  C2B #23    H2B    8    1    5    0     111.926    110.297      1.629      0.038      0.653
 C3B  C2B #23    H1B    1    1    5    0     109.281    110.549     -1.268      0.023      0.636
 C3B  C2B #23    H2B    1    1    5    0     110.993    110.549      0.444      0.003      0.636
 H1B  C2B #23    H2B    5    1    5    0     106.519    108.836     -2.317      0.062      0.516
 N1B  C5B #24    H8B    8    1    5    0     111.618    110.297      1.321      0.025      0.653
 N1B  C5B #24    H9B    8    1    5    0     109.750    110.297     -0.547      0.004      0.653
 N1B  C5B #24    H10B   8    1    5    0     113.264    110.297      2.967      0.123      0.653
 H8B  C5B #24    H9B    5    1    5    0     106.084    108.836     -2.752      0.087      0.516
 H8B  C5B #24    H10B   5    1    5    0     108.383    108.836     -0.453      0.002      0.516
 H9B  C5B #24    H10B   5    1    5    0     107.408    108.836     -1.428      0.023      0.516

     TOTAL ANGLE STRAIN ENERGY =    15.2989


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C3    20   26    1    0      92.093     -6.078      0.074     -0.340      0.300
 C3   P1 #1      C1     1   26   20    0      92.093     -6.078      0.013     -0.057      0.300
 C1   P1 #1      C1B   20   26   20    4      84.811      1.187      0.074      0.066      0.300
 C1B  P1 #1      C1    20   26   20    4      84.811      1.187      0.024      0.021      0.300
 C3   P1 #1      C1B    1   26   20    0     104.625      6.454      0.013      0.061      0.300
 C1B  P1 #1      C3    20   26    1    0     104.625      6.454      0.024      0.116      0.300
 C1   N1 #2      C2    20    8    1    0     111.111      5.238      0.035      0.139      0.300
 C2   N1 #2      C1     1    8   20    0     111.111      5.238      0.013      0.052      0.300
 C1   N1 #2      C5    20    8    1    0     114.236      8.363      0.035      0.221      0.300
 C5   N1 #2      C1     1    8   20    0     114.236      8.363      0.008      0.050      0.300
 C2   N1 #2      C5     1    8    1    0     111.971      4.953      0.013      0.051      0.312
 C5   N1 #2      C2     1    8    1    0     111.971      4.953      0.008      0.031      0.312
 P1   C1 #3      N1    26   20    8    0     103.809     -7.973      0.074     -0.744      0.500
 N1   C1 #3      P1     8   20   26    0     103.809     -7.973      0.035     -0.211      0.300
 P1   C1 #3      C4    26   20    1    0     113.415     -4.196      0.074     -0.392      0.500
 C4   C1 #3      P1     1   20   26    0     113.415     -4.196      0.030     -0.096      0.300
 P1   C1 #3      P1B   26   20   26    4      95.189     -1.622      0.074     -0.151      0.500
 P1B  C1 #3      P1    26   20   26    4      95.189     -1.622      0.024     -0.048      0.500
 N1   C1 #3      C4     8   20    1    0     109.685     -1.405      0.035     -0.037      0.300
 C4   C1 #3      N1     1   20    8    0     109.685     -1.405      0.030     -0.032      0.300
 N1   C1 #3      P1B    8   20   26    0     114.139      2.357      0.035      0.062      0.300
 P1B  C1 #3      N1    26   20    8    0     114.139      2.357      0.024      0.070      0.500
 C4   C1 #3      P1B    1   20   26    0     118.872      1.261      0.030      0.029      0.300
 P1B  C1 #3      C4    26   20    1    0     118.872      1.261      0.024      0.038      0.500
 N1   C2 #4      C3     8    1    1    0     107.428     -0.862      0.013     -0.008      0.282
 C3   C2 #4      N1     1    1    8    0     107.428     -0.862      0.014     -0.004      0.136
 N1   C2 #4      H1     8    1    5    0     110.700      0.403      0.013      0.005      0.358
 H1   C2 #4      N1     5    1    8    0     110.700      0.403      0.004      0.000      0.027
 N1   C2 #4      H2     8    1    5    0     111.926      1.629      0.013      0.019      0.358
 H2   C2 #4      N1     5    1    8    0     111.926      1.629      0.003      0.000      0.027
 C3   C2 #4      H1     1    1    5    0     109.281     -1.268      0.014     -0.010      0.227
 H1   C2 #4      C3     5    1    1    0     109.281     -1.268      0.004     -0.001      0.070
 C3   C2 #4      H2     1    1    5    0     110.994      0.445      0.014      0.004      0.227
 H2   C2 #4      C3     5    1    1    0     110.994      0.445      0.003      0.000      0.070
 H1   C2 #4      H2     5    1    5    0     106.519     -2.317      0.004     -0.002      0.115
 H2   C2 #4      H1     5    1    5    0     106.519     -2.317      0.003     -0.002      0.115
 P1   C3 #5      C2    26    1    1    0     107.158     -2.721      0.013     -0.043      0.500
 C2   C3 #5      P1     1    1   26    0     107.158     -2.721      0.014     -0.028      0.300
 P1   C3 #5      H3    26    1    5    0     107.565     -3.607      0.013     -0.040      0.350
 H3   C3 #5      P1     5    1   26    0     107.565     -3.607      0.003     -0.002      0.050
 P1   C3 #5      H4    26    1    5    0     113.148      1.976      0.013      0.022      0.350
 H4   C3 #5      P1     5    1   26    0     113.148      1.976      0.000      0.000      0.050
 C2   C3 #5      H3     1    1    5    0     109.477     -1.072      0.014     -0.008      0.227
 H3   C3 #5      C2     5    1    1    0     109.477     -1.072      0.003     -0.001      0.070
 C2   C3 #5      H4     1    1    5    0     112.009      1.460      0.014      0.012      0.227
 H4   C3 #5      C2     5    1    1    0     112.009      1.460      0.000      0.000      0.070
 H3   C3 #5      H4     5    1    5    0     107.367     -1.469      0.003     -0.001      0.115
 H4   C3 #5      H3     5    1    5    0     107.367     -1.469      0.000      0.000      0.115
 C1   C4 #6      H5    20    1    5    0     112.483      1.483      0.030      0.037      0.327
 H5   C4 #6      C1     5    1   20    0     112.483      1.483      0.001      0.000      0.069
 C1   C4 #6      H6    20    1    5    0     111.273      0.273      0.030      0.007      0.327
 H6   C4 #6      C1     5    1   20    0     111.273      0.273      0.004      0.000      0.069
 C1   C4 #6      H7    20    1    5    0     111.474      0.474      0.030      0.012      0.327
 H7   C4 #6      C1     5    1   20    0     111.474      0.474      0.003      0.000      0.069
 H5   C4 #6      H6     5    1    5    0     106.646     -2.190      0.001     -0.001      0.115
 H6   C4 #6      H5     5    1    5    0     106.646     -2.190      0.004     -0.003      0.115
 H5   C4 #6      H7     5    1    5    0     107.079     -1.757      0.001     -0.001      0.115
 H7   C4 #6      H5     5    1    5    0     107.079     -1.757      0.003     -0.001      0.115
 H6   C4 #6      H7     5    1    5    0     107.597     -1.239      0.004     -0.001      0.115
 H7   C4 #6      H6     5    1    5    0     107.597     -1.239      0.003     -0.001      0.115
 N1   C5 #7      H8     8    1    5    0     111.618      1.321      0.008      0.009      0.358
 H8   C5 #7      N1     5    1    8    0     111.618      1.321      0.001      0.000      0.027
 N1   C5 #7      H9     8    1    5    0     109.750     -0.547      0.008     -0.004      0.358
 H9   C5 #7      N1     5    1    8    0     109.750     -0.547      0.003      0.000      0.027
 N1   C5 #7      H10    8    1    5    0     113.264      2.967      0.008      0.021      0.358
 H10  C5 #7      N1     5    1    8    0     113.264      2.967      0.002      0.000      0.027
 H8   C5 #7      H9     5    1    5    0     106.085     -2.751      0.001     -0.001      0.115
 H9   C5 #7      H8     5    1    5    0     106.085     -2.751      0.003     -0.003      0.115
 H8   C5 #7      H10    5    1    5    0     108.383     -0.453      0.001      0.000      0.115
 H10  C5 #7      H8     5    1    5    0     108.383     -0.453      0.002      0.000      0.115
 H9   C5 #7      H10    5    1    5    0     107.408     -1.428      0.003     -0.001      0.115
 H10  C5 #7      H9     5    1    5    0     107.408     -1.428      0.002     -0.001      0.115
 P1   C1B #18    P1B   26   20   26    4      95.189     -1.622      0.024     -0.048      0.500
 P1B  C1B #18    P1    26   20   26    4      95.189     -1.622      0.074     -0.151      0.500
 P1   C1B #18    N1B   26   20    8    0     114.139      2.357      0.024      0.070      0.500
 N1B  C1B #18    P1     8   20   26    0     114.139      2.357      0.035      0.062      0.300
 P1   C1B #18    C4B   26   20    1    0     118.872      1.261      0.024      0.038      0.500
 C4B  C1B #18    P1     1   20   26    0     118.872      1.261      0.030      0.029      0.300
 P1B  C1B #18    N1B   26   20    8    0     103.810     -7.972      0.074     -0.744      0.500
 N1B  C1B #18    P1B    8   20   26    0     103.810     -7.972      0.035     -0.211      0.300
 P1B  C1B #18    C4B   26   20    1    0     113.415     -4.196      0.074     -0.392      0.500
 C4B  C1B #18    P1B    1   20   26    0     113.415     -4.196      0.030     -0.096      0.300
 N1B  C1B #18    C4B    8   20    1    0     109.685     -1.405      0.035     -0.037      0.300
 C4B  C1B #18    N1B    1   20    8    0     109.685     -1.405      0.030     -0.032      0.300
 C1   P1B #19    C1B   20   26   20    4      84.811      1.187      0.024      0.021      0.300
 C1B  P1B #19    C1    20   26   20    4      84.811      1.187      0.074      0.066      0.300
 C1   P1B #19    C3B   20   26    1    0     104.625      6.454      0.024      0.116      0.300
 C3B  P1B #19    C1     1   26   20    0     104.625      6.454      0.013      0.061      0.300
 C1B  P1B #19    C3B   20   26    1    0      92.093     -6.078      0.074     -0.340      0.300
 C3B  P1B #19    C1B    1   26   20    0      92.093     -6.078      0.013     -0.057      0.300
 C1B  N1B #20    C2B   20    8    1    0     111.111      5.238      0.035      0.139      0.300
 C2B  N1B #20    C1B    1    8   20    0     111.111      5.238      0.013      0.052      0.300
 C1B  N1B #20    C5B   20    8    1    0     114.237      8.364      0.035      0.221      0.300
 C5B  N1B #20    C1B    1    8   20    0     114.237      8.364      0.008      0.050      0.300
 C2B  N1B #20    C5B    1    8    1    0     111.971      4.953      0.013      0.051      0.312
 C5B  N1B #20    C2B    1    8    1    0     111.971      4.953      0.008      0.031      0.312
 C1B  C4B #21    H5B   20    1    5    0     112.483      1.483      0.030      0.037      0.327
 H5B  C4B #21    C1B    5    1   20    0     112.483      1.483      0.001      0.000      0.069
 C1B  C4B #21    H6B   20    1    5    0     111.273      0.273      0.030      0.007      0.327
 H6B  C4B #21    C1B    5    1   20    0     111.273      0.273      0.004      0.000      0.069
 C1B  C4B #21    H7B   20    1    5    0     111.475      0.475      0.030      0.012      0.327
 H7B  C4B #21    C1B    5    1   20    0     111.475      0.475      0.003      0.000      0.069
 H5B  C4B #21    H6B    5    1    5    0     106.646     -2.190      0.001     -0.001      0.115
 H6B  C4B #21    H5B    5    1    5    0     106.646     -2.190      0.004     -0.003      0.115
 H5B  C4B #21    H7B    5    1    5    0     107.079     -1.757      0.001     -0.001      0.115
 H7B  C4B #21    H5B    5    1    5    0     107.079     -1.757      0.003     -0.001      0.115
 H6B  C4B #21    H7B    5    1    5    0     107.596     -1.240      0.004     -0.001      0.115
 H7B  C4B #21    H6B    5    1    5    0     107.596     -1.240      0.003     -0.001      0.115
 P1B  C3B #22    C2B   26    1    1    0     107.158     -2.721      0.013     -0.043      0.500
 C2B  C3B #22    P1B    1    1   26    0     107.158     -2.721      0.014     -0.028      0.300
 P1B  C3B #22    H3B   26    1    5    0     107.566     -3.606      0.013     -0.040      0.350
 H3B  C3B #22    P1B    5    1   26    0     107.566     -3.606      0.003     -0.002      0.050
 P1B  C3B #22    H4B   26    1    5    0     113.148      1.976      0.013      0.022      0.350
 H4B  C3B #22    P1B    5    1   26    0     113.148      1.976      0.000      0.000      0.050
 C2B  C3B #22    H3B    1    1    5    0     109.477     -1.072      0.014     -0.008      0.227
 H3B  C3B #22    C2B    5    1    1    0     109.477     -1.072      0.003     -0.001      0.070
 C2B  C3B #22    H4B    1    1    5    0     112.009      1.460      0.014      0.012      0.227
 H4B  C3B #22    C2B    5    1    1    0     112.009      1.460      0.000      0.000      0.070
 H3B  C3B #22    H4B    5    1    5    0     107.368     -1.468      0.003     -0.001      0.115
 H4B  C3B #22    H3B    5    1    5    0     107.368     -1.468      0.000      0.000      0.115
 N1B  C2B #23    C3B    8    1    1    0     107.428     -0.862      0.013     -0.008      0.282
 C3B  C2B #23    N1B    1    1    8    0     107.428     -0.862      0.014     -0.004      0.136
 N1B  C2B #23    H1B    8    1    5    0     110.700      0.403      0.013      0.005      0.358
 H1B  C2B #23    N1B    5    1    8    0     110.700      0.403      0.004      0.000      0.027
 N1B  C2B #23    H2B    8    1    5    0     111.926      1.629      0.013      0.019      0.358
 H2B  C2B #23    N1B    5    1    8    0     111.926      1.629      0.003      0.000      0.027
 C3B  C2B #23    H1B    1    1    5    0     109.281     -1.268      0.014     -0.010      0.227
 H1B  C2B #23    C3B    5    1    1    0     109.281     -1.268      0.004     -0.001      0.070
 C3B  C2B #23    H2B    1    1    5    0     110.993      0.444      0.014      0.004      0.227
 H2B  C2B #23    C3B    5    1    1    0     110.993      0.444      0.003      0.000      0.070
 H1B  C2B #23    H2B    5    1    5    0     106.519     -2.317      0.004     -0.002      0.115
 H2B  C2B #23    H1B    5    1    5    0     106.519     -2.317      0.003     -0.002      0.115
 N1B  C5B #24    H8B    8    1    5    0     111.618      1.321      0.008      0.009      0.358
 H8B  C5B #24    N1B    5    1    8    0     111.618      1.321      0.001      0.000      0.027
 N1B  C5B #24    H9B    8    1    5    0     109.750     -0.547      0.008     -0.004      0.358
 H9B  C5B #24    N1B    5    1    8    0     109.750     -0.547      0.003      0.000      0.027
 N1B  C5B #24    H10B   8    1    5    0     113.264      2.967      0.008      0.021      0.358
 H10B C5B #24    N1B    5    1    8    0     113.264      2.967      0.002      0.000      0.027
 H8B  C5B #24    H9B    5    1    5    0     106.084     -2.752      0.001     -0.001      0.115
 H9B  C5B #24    H8B    5    1    5    0     106.084     -2.752      0.003     -0.003      0.115
 H8B  C5B #24    H10B   5    1    5    0     108.383     -0.453      0.001      0.000      0.115
 H10B C5B #24    H8B    5    1    5    0     108.383     -0.453      0.002      0.000      0.115
 H9B  C5B #24    H10B   5    1    5    0     107.408     -1.428      0.003     -0.001      0.115
 H10B C5B #24    H9B    5    1    5    0     107.408     -1.428      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.2413


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   P1   C3   C1B #18       20 26  1 20       -74.618       0.000      0.000
 C1   P1   C1B  C3 #5         20 26 20  1        75.353       0.000      0.000
 C3   P1   C1B  C1 #3          1 26 20 20       -84.747       0.000      0.000
 C1   N1   C2   C5 #7         20  8  1  1        46.054       0.000      0.000
 C1   N1   C5   C2 #4         20  8  1  1       -47.442       0.000      0.000
 C2   N1   C5   C1 #3          1  8  1 20        46.409       0.000      0.000
 C1   P1B  C1B  C3B #22       20 26 20  1        75.353       0.000      0.000
 C1   P1B  C3B  C1B #18       20 26  1 20       -84.748       0.000      0.000
 C1B  P1B  C3B  C1 #3         20 26  1 20        74.618       0.000      0.000
 C1B  N1B  C2B  C5B #24       20  8  1  1       -46.054       0.000      0.000
 C1B  N1B  C5B  C2B #23       20  8  1  1        47.443       0.000      0.000
 C2B  N1B  C5B  C1B #18        1  8  1 20       -46.409       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #3      N1 #2      C2       26  20   8   1     5     -35.813     0.104   0.000   0.000   0.297
 P1   C1 #3      N1 #2      C5       26  20   8   1     0    -163.665     0.060   0.000   0.000   0.350
 P1   C1 #3      C4 #6      H5       26  20   1   5     0      50.432     0.022   0.000   0.000   0.350
 P1   C1 #3      C4 #6      H6       26  20   1   5     0     -69.160     0.020   0.000   0.000   0.350
 P1   C1 #3      C4 #6      H7       26  20   1   5     0     170.721     0.020   0.000   0.000   0.350
 P1   C1 #3      P1B #19    C1B      26  20  26  20     4       0.000     0.376   0.000   0.000   0.376
 P1   C1 #3      P1B #19    C3B      26  20  26   1     0     -90.813     0.196   0.000   0.000   0.376
 P1   C3 #5      C2 #4      N1       26   1   1   8     5     -35.369     0.455   0.200  -0.800   1.500
 P1   C3 #5      C2 #4      H1       26   1   1   5     0    -155.522     0.107   0.000   0.000   0.300
 P1   C3 #5      C2 #4      H2       26   1   1   5     0      87.292     0.129   0.000   0.000   0.300
 P1   C1B #18    P1B #19    C1       26  20  26  20     4       0.000     0.376   0.000   0.000   0.376
 P1   C1B #18    P1B #19    C3B      26  20  26   1     0     104.500     0.317   0.000   0.000   0.376
 P1   C1B #18    N1B #20    C2B      26  20   8   1     0     -66.440     0.010   0.000   0.000   0.350
 P1   C1B #18    N1B #20    C5B      26  20   8   1     0      61.413     0.000   0.000   0.000   0.350
 P1   C1B #18    C4B #21    H5B      26  20   1   5     0      60.138     0.000   0.000   0.000   0.350
 P1   C1B #18    C4B #21    H6B      26  20   1   5     0     179.730     0.000   0.000   0.000   0.350
 P1   C1B #18    C4B #21    H7B      26  20   1   5     0     -60.153     0.000   0.000   0.000   0.350
 N1   C1 #3      P1 #1      C3        8  20  26   1     5      11.935     0.340   0.000   0.000   0.376
 N1   C1 #3      P1 #1      C1B       8  20  26  20     0     116.435     0.373   0.000   0.000   0.376
 N1   C1 #3      C4 #6      H5        8  20   1   5     0     165.974     0.045   0.000   0.000   0.350
 N1   C1 #3      C4 #6      H6        8  20   1   5     0      46.382     0.043   0.000   0.000   0.350
 N1   C1 #3      C4 #6      H7        8  20   1   5     0     -73.736     0.043   0.000   0.000   0.350
 N1   C1 #3      P1B #19    C1B       8  20  26  20     0    -107.658     0.338   0.000   0.000   0.376
 N1   C1 #3      P1B #19    C3B       8  20  26   1     0     161.528     0.081   0.000   0.000   0.376
 N1   C2 #4      C3 #5      H3        8   1   1   5     0      81.005    -1.543  -0.744  -1.235   0.337
 N1   C2 #4      C3 #5      H4        8   1   1   5     0    -160.019    -0.082  -0.744  -1.235   0.337
 C1   P1 #1      C3 #5      C2       20  26   1   1     5      12.791     0.335   0.000   0.000   0.376
 C1   P1 #1      C3 #5      H3       20  26   1   5     0    -104.839     0.383   0.000   0.000   0.450
 C1   P1 #1      C3 #5      H4       20  26   1   5     0     136.747     0.369   0.000   0.000   0.450
 C1   P1 #1      C1B #18    P1B      20  26  20  26     4       0.000     0.376   0.000   0.000   0.376
 C1   P1 #1      C1B #18    N1B      20  26  20   8     0     107.659     0.338   0.000   0.000   0.376
 C1   P1 #1      C1B #18    C4B      20  26  20   1     0    -120.380     0.376   0.000   0.000   0.376
 C1   N1 #2      C2 #4      C3       20   8   1   1     5      47.831     0.029   0.000   0.000   0.297
 C1   N1 #2      C2 #4      H1       20   8   1   5     0     167.079     0.040   0.000  -0.300   0.500
 C1   N1 #2      C2 #4      H2       20   8   1   5     0     -74.252    -0.211   0.000  -0.300   0.500
 C1   N1 #2      C5 #7      H8       20   8   1   5     0     -54.687    -0.190   0.000  -0.300   0.500
 C1   N1 #2      C5 #7      H9       20   8   1   5     0    -172.006     0.016   0.000  -0.300   0.500
 C1   N1 #2      C5 #7      H10      20   8   1   5     0      67.970    -0.236   0.000  -0.300   0.500
 C1   P1B #19    C1B #18    N1B      20  26  20   8     0    -116.435     0.373   0.000   0.000   0.376
 C1   P1B #19    C1B #18    C4B      20  26  20   1     0     124.589     0.371   0.000   0.000   0.376
 C1   P1B #19    C3B #22    C2B      20  26   1   1     0      72.391     0.046   0.000   0.000   0.450
 C1   P1B #19    C3B #22    H3B      20  26   1   5     0    -169.980     0.030   0.000   0.000   0.450
 C1   P1B #19    C3B #22    H4B      20  26   1   5     0     -51.565     0.022   0.000   0.000   0.450
 C2   N1 #2      C1 #3      C4        1   8  20   1     0    -157.316     0.110   0.000   0.000   0.350
 C2   N1 #2      C1 #3      P1B       1   8  20  26     0      66.440     0.010   0.000   0.000   0.350
 C2   N1 #2      C5 #7      H8        1   8   1   5     0     177.901     0.001   0.393  -0.385   0.562
 C2   N1 #2      C5 #7      H9        1   8   1   5     0      60.582     0.001   0.393  -0.385   0.562
 C2   N1 #2      C5 #7      H10       1   8   1   5     0     -59.442     0.011   0.393  -0.385   0.562
 C2   C3 #5      P1 #1      C1B       1   1  26  20     0     -72.391     0.046   0.000   0.000   0.450
 C3   P1 #1      C1 #3      C4        1  26  20   1     0     130.911     0.346   0.000   0.000   0.376
 C3   P1 #1      C1 #3      P1B       1  26  20  26     0    -104.500     0.317   0.000   0.000   0.376
 C3   P1 #1      C1B #18    P1B       1  26  20  26     0      90.813     0.196   0.000   0.000   0.376
 C3   P1 #1      C1B #18    N1B       1  26  20   8     0    -161.528     0.081   0.000   0.000   0.376
 C3   P1 #1      C1B #18    C4B       1  26  20   1     0     -29.567     0.192   0.000   0.000   0.376
 C3   C2 #4      N1 #2      C5        1   1   8   1     0     176.900     0.004  -0.439   0.786   0.272
 C4   C1 #3      P1 #1      C1B       1  20  26  20     0    -124.589     0.371   0.000   0.000   0.376
 C4   C1 #3      N1 #2      C5        1  20   8   1     0      74.832     0.050   0.000   0.000   0.350
 C4   C1 #3      P1B #19    C1B       1  20  26  20     0     120.381     0.376   0.000   0.000   0.376
 C4   C1 #3      P1B #19    C3B       1  20  26   1     0      29.567     0.192   0.000   0.000   0.376
 C5   N1 #2      C1 #3      P1B       1   8  20  26     0     -61.413     0.000   0.000   0.000   0.350
 C5   N1 #2      C2 #4      H1        1   8   1   5     0     -63.851    -0.021   0.393  -0.385   0.562
 C5   N1 #2      C2 #4      H2        1   8   1   5     0      54.818     0.063   0.393  -0.385   0.562
 H1   C2 #4      C3 #5      H3        5   1   1   5     0     -39.148    -0.216   0.284  -1.386   0.314
 H1   C2 #4      C3 #5      H4        5   1   1   5     0      79.828    -1.098   0.284  -1.386   0.314
 H2   C2 #4      C3 #5      H3        5   1   1   5     0    -156.334    -0.105   0.284  -1.386   0.314
 H2   C2 #4      C3 #5      H4        5   1   1   5     0     -37.358    -0.157   0.284  -1.386   0.314
 H3   C3 #5      P1 #1      C1B       5   1  26  20     0     169.980     0.030   0.000   0.000   0.450
 H4   C3 #5      P1 #1      C1B       5   1  26  20     0      51.565     0.022   0.000   0.000   0.450
 H5   C4 #6      C1 #3      P1B       5   1  20  26     0     -60.137     0.000   0.000   0.000   0.350
 H6   C4 #6      C1 #3      P1B       5   1  20  26     0    -179.729     0.000   0.000   0.000   0.350
 H7   C4 #6      C1 #3      P1B       5   1  20  26     0      60.152     0.000   0.000   0.000   0.350
 C1B  P1 #1      C1 #3      P1B      20  26  20  26     4       0.000     0.376   0.000   0.000   0.376
 C1B  P1B #19    C3B #22    C2B      20  26   1   1     5     -12.791     0.335   0.000   0.000   0.376
 C1B  P1B #19    C3B #22    H3B      20  26   1   5     0     104.839     0.383   0.000   0.000   0.450
 C1B  P1B #19    C3B #22    H4B      20  26   1   5     0    -136.746     0.369   0.000   0.000   0.450
 C1B  N1B #20    C2B #23    C3B      20   8   1   1     5     -47.831     0.029   0.000   0.000   0.297
 C1B  N1B #20    C2B #23    H1B      20   8   1   5     0    -167.079     0.040   0.000  -0.300   0.500
 C1B  N1B #20    C2B #23    H2B      20   8   1   5     0      74.252    -0.211   0.000  -0.300   0.500
 C1B  N1B #20    C5B #24    H8B      20   8   1   5     0      54.688    -0.190   0.000  -0.300   0.500
 C1B  N1B #20    C5B #24    H9B      20   8   1   5     0     172.005     0.016   0.000  -0.300   0.500
 C1B  N1B #20    C5B #24    H10B     20   8   1   5     0     -67.970    -0.236   0.000  -0.300   0.500
 P1B  C1B #18    N1B #20    C2B      26  20   8   1     5      35.812     0.104   0.000   0.000   0.297
 P1B  C1B #18    N1B #20    C5B      26  20   8   1     0     163.665     0.060   0.000   0.000   0.350
 P1B  C1B #18    C4B #21    H5B      26  20   1   5     0     -50.432     0.022   0.000   0.000   0.350
 P1B  C1B #18    C4B #21    H6B      26  20   1   5     0      69.161     0.020   0.000   0.000   0.350
 P1B  C1B #18    C4B #21    H7B      26  20   1   5     0    -170.722     0.020   0.000   0.000   0.350
 P1B  C3B #22    C2B #23    N1B      26   1   1   8     5      35.369     0.455   0.200  -0.800   1.500
 P1B  C3B #22    C2B #23    H1B      26   1   1   5     0     155.522     0.107   0.000   0.000   0.300
 P1B  C3B #22    C2B #23    H2B      26   1   1   5     0     -87.292     0.129   0.000   0.000   0.300
 N1B  C1B #18    P1B #19    C3B       8  20  26   1     5     -11.935     0.340   0.000   0.000   0.376
 N1B  C1B #18    C4B #21    H5B       8  20   1   5     0    -165.975     0.045   0.000   0.000   0.350
 N1B  C1B #18    C4B #21    H6B       8  20   1   5     0     -46.382     0.043   0.000   0.000   0.350
 N1B  C1B #18    C4B #21    H7B       8  20   1   5     0      73.735     0.043   0.000   0.000   0.350
 N1B  C2B #23    C3B #22    H3B       8   1   1   5     0     -81.005    -1.543  -0.744  -1.235   0.337
 N1B  C2B #23    C3B #22    H4B       8   1   1   5     0     160.018    -0.082  -0.744  -1.235   0.337
 C4B  C1B #18    P1B #19    C3B       1  20  26   1     0    -130.911     0.346   0.000   0.000   0.376
 C4B  C1B #18    N1B #20    C2B       1  20   8   1     0     157.316     0.110   0.000   0.000   0.350
 C4B  C1B #18    N1B #20    C5B       1  20   8   1     0     -74.832     0.050   0.000   0.000   0.350
 C3B  C2B #23    N1B #20    C5B       1   1   8   1     0    -176.900     0.004  -0.439   0.786   0.272
 C2B  N1B #20    C5B #24    H8B       1   8   1   5     0    -177.900     0.001   0.393  -0.385   0.562
 C2B  N1B #20    C5B #24    H9B       1   8   1   5     0     -60.583     0.001   0.393  -0.385   0.562
 C2B  N1B #20    C5B #24    H10B      1   8   1   5     0      59.442     0.011   0.393  -0.385   0.562
 C5B  N1B #20    C2B #23    H1B       1   8   1   5     0      63.852    -0.021   0.393  -0.385   0.562
 C5B  N1B #20    C2B #23    H2B       1   8   1   5     0     -54.818     0.063   0.393  -0.385   0.562
 H3B  C3B #22    C2B #23    H1B       5   1   1   5     0      39.149    -0.216   0.284  -1.386   0.314
 H3B  C3B #22    C2B #23    H2B       5   1   1   5     0     156.335    -0.105   0.284  -1.386   0.314
 H4B  C3B #22    C2B #23    H1B       5   1   1   5     0     -79.828    -1.098   0.284  -1.386   0.314
 H4B  C3B #22    C2B #23    H2B       5   1   1   5     0      37.358    -0.157   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.7781


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -34.981    23.431    62.652   -39.221   -58.002    -0.409

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      C2 #4       3.745   -0.060    0.128   -0.188    0.000  3.938  0.068 
 C4 #6      C3 #5       3.943   -0.068    0.067   -0.134    0.000  3.938  0.068 
 C5 #7      P1 #1       4.069   -0.100    0.247   -0.348   -6.741  4.310  0.119 
 C5 #7      C3 #5       3.734   -0.059    0.133   -0.192    2.966  3.938  0.068 
 C5 #7      C4 #6       3.106    0.510    1.142   -0.632    0.000  3.938  0.068 
 H1 #8      P1 #1       3.658   -0.006    0.156   -0.161    0.000  4.087  0.039 
 H1 #8      C1 #3       3.388   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H1 #8      C5 #7       2.722    0.391    0.734   -0.343    0.000  3.599  0.028 
 H2 #9      P1 #1       3.165    0.390    0.800   -0.410    0.000  4.087  0.039 
 H2 #9      C1 #3       2.831    0.221    0.487   -0.267    0.000  3.599  0.028 
 H2 #9      C5 #7       2.671    0.501    0.888   -0.387    0.000  3.599  0.028 
 H3 #10     N1 #2       2.825    0.299    0.600   -0.301    0.000  3.667  0.028 
 H3 #10     C1 #3       3.297   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H3 #10     H1 #8       2.354    0.150    0.345   -0.195    0.000  2.970  0.022 
 H3 #10     H2 #9       3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H4 #11     N1 #2       3.355   -0.015    0.084   -0.099    0.000  3.667  0.028 
 H4 #11     C1 #3       3.609   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H4 #11     H1 #8       2.644    0.000    0.092   -0.092    0.000  2.970  0.022 
 H4 #11     H2 #9       2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H5 #12     P1 #1       3.044    0.669    1.196   -0.528    0.000  4.087  0.039 
 H5 #12     N1 #2       3.432   -0.022    0.064   -0.086    0.000  3.667  0.028 
 H6 #13     P1 #1       3.189    0.349    0.741   -0.392    0.000  4.087  0.039 
 H6 #13     N1 #2       2.639    0.719    1.184   -0.465    0.000  3.667  0.028 
 H6 #13     C2 #4       3.882   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H6 #13     C5 #7       3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H7 #14     P1 #1       3.876   -0.034    0.077   -0.111    0.000  4.087  0.039 
 H7 #14     N1 #2       2.855    0.255    0.536   -0.281    0.000  3.667  0.028 
 H7 #14     C5 #7       2.945    0.109    0.316   -0.206    0.000  3.599  0.028 
 H8 #15     P1 #1       4.533   -0.030    0.010   -0.040    0.000  4.087  0.039 
 H8 #15     C1 #3       2.722    0.392    0.735   -0.343    0.000  3.599  0.028 
 H8 #15     C2 #4       3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H8 #15     C4 #6       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H8 #15     H6 #13      3.034   -0.021    0.016   -0.038    0.000  2.970  0.022 
 H8 #15     H7 #14      2.291    0.228    0.460   -0.232    0.000  2.970  0.022 
 H9 #16     C1 #3       3.414   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H9 #16     C2 #4       2.680    0.479    0.858   -0.378    0.000  3.599  0.028 
 H9 #16     H1 #8       2.515    0.037    0.165   -0.127    0.000  2.970  0.022 
 H9 #16     H2 #9       3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H10 #17    P1 #1       4.400   -0.033    0.015   -0.048    0.000  4.087  0.039 
 H10 #17    C1 #3       2.846    0.202    0.459   -0.257    0.000  3.599  0.028 
 H10 #17    C2 #4       2.723    0.388    0.730   -0.342    0.000  3.599  0.028 
 H10 #17    C4 #6       3.691   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H10 #17    H1 #8       3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H10 #17    H2 #9       2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 C1B #18    N1 #2       3.531    0.006    0.313   -0.307  -23.753  3.984  0.070 
 C1B #18    C2 #4       3.386    0.072    0.434   -0.363    8.918  3.938  0.068 
 C1B #18    C4 #6       3.751   -0.061    0.125   -0.186    0.000  3.938  0.068 
 C1B #18    C5 #7       4.522   -0.044    0.011   -0.055    8.934  3.938  0.068 
 C1B #18    H2 #9       3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 C1B #18    H3 #10      3.891   -0.023    0.010   -0.034    0.000  3.599  0.028 
 C1B #18    H4 #11      3.095    0.029    0.179   -0.150    0.000  3.599  0.028 
 C1B #18    H5 #12      3.744   -0.026    0.017   -0.043    0.000  3.599  0.028 
 P1B #19    C2 #4       3.270    1.596    3.025   -1.429   -8.364  4.310  0.119 
 P1B #19    C3 #5       3.646    0.215    0.924   -0.709   -4.644  4.310  0.119 
 P1B #19    C5 #7       3.269    1.599    3.028   -1.430   -8.365  4.310  0.119 
 P1B #19    H1 #8       4.312   -0.036    0.020   -0.055    0.000  4.087  0.039 
 P1B #19    H2 #9       2.977    0.880    1.488   -0.608    0.000  4.087  0.039 
 P1B #19    H4 #11      4.134   -0.039    0.034   -0.073    0.000  4.087  0.039 
 P1B #19    H5 #12      3.200    0.330    0.712   -0.382    0.000  4.087  0.039 
 P1B #19    H6 #13      3.894   -0.035    0.072   -0.107    0.000  4.087  0.039 
 P1B #19    H7 #14      3.186    0.355    0.748   -0.394    0.000  4.087  0.039 
 P1B #19    H8 #15      3.590    0.013    0.195   -0.182    0.000  4.087  0.039 
 P1B #19    H9 #16      4.293   -0.036    0.021   -0.057    0.000  4.087  0.039 
 P1B #19    H10 #17     2.948    0.987    1.634   -0.647    0.000  4.087  0.039 
 N1B #20    C1 #3       3.531    0.006    0.313   -0.307  -23.753  3.984  0.070 
 N1B #20    C3 #5       4.283   -0.060    0.027   -0.087   -7.191  3.984  0.070 
 N1B #20    C4 #6       4.291   -0.059    0.027   -0.086    0.000  3.984  0.070 
 N1B #20    H5 #12      3.897   -0.025    0.013   -0.037    0.000  3.667  0.028 
 C4B #21    N1 #2       4.291   -0.059    0.027   -0.086    0.000  3.984  0.070 
 C4B #21    C1 #3       3.751   -0.061    0.125   -0.186    0.000  3.938  0.068 
 C4B #21    C2 #4       3.636   -0.044    0.185   -0.228    0.000  3.938  0.068 
 C4B #21    C3 #5       3.213    0.281    0.790   -0.509    0.000  3.938  0.068 
 C4B #21    H2 #9       3.116    0.022    0.165   -0.143    0.000  3.599  0.028 
 C4B #21    H4 #11      2.849    0.199    0.454   -0.256    0.000  3.599  0.028 
 C3B #22    P1 #1       3.646    0.215    0.924   -0.709   -4.644  4.310  0.119 
 C3B #22    N1 #2       4.283   -0.060    0.027   -0.087   -7.191  3.984  0.070 
 C3B #22    C4 #6       3.213    0.281    0.790   -0.509    0.000  3.938  0.068 
 C3B #22    H5 #12      2.872    0.174    0.416   -0.243    0.000  3.599  0.028 
 C3B #22    H7 #14      3.359   -0.021    0.067   -0.088    0.000  3.599  0.028 
 C3B #22    C4B #21     3.943   -0.068    0.067   -0.134    0.000  3.938  0.068 
 C2B #23    P1 #1       3.270    1.596    3.025   -1.429   -8.364  4.310  0.119 
 C2B #23    C1 #3       3.386    0.072    0.434   -0.363    8.918  3.938  0.068 
 C2B #23    C4 #6       3.636   -0.044    0.185   -0.228    0.000  3.938  0.068 
 C2B #23    H5 #12      2.995    0.077    0.262   -0.185    0.000  3.599  0.028 
 C2B #23    C4B #21     3.745   -0.060    0.128   -0.188    0.000  3.938  0.068 
 C5B #24    P1 #1       3.269    1.599    3.029   -1.430   -8.365  4.310  0.119 
 C5B #24    C1 #3       4.522   -0.044    0.011   -0.055    8.934  3.938  0.068 
 C5B #24    P1B #19     4.069   -0.100    0.247   -0.348   -6.741  4.310  0.119 
 C5B #24    C4B #21     3.106    0.510    1.142   -0.632    0.000  3.938  0.068 
 C5B #24    C3B #22     3.734   -0.059    0.133   -0.192    2.966  3.938  0.068 
 H5B #25    P1 #1       3.200    0.330    0.712   -0.382    0.000  4.087  0.039 
 H5B #25    N1 #2       3.897   -0.025    0.013   -0.037    0.000  3.667  0.028 
 H5B #25    C1 #3       3.744   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H5B #25    C2 #4       2.995    0.077    0.262   -0.185    0.000  3.599  0.028 
 H5B #25    C3 #5       2.872    0.174    0.416   -0.243    0.000  3.599  0.028 
 H5B #25    H2 #9       2.289    0.231    0.465   -0.234    0.000  2.970  0.022 
 H5B #25    H4 #11      2.430    0.084    0.243   -0.159    0.000  2.970  0.022 
 H5B #25    P1B #19     3.044    0.669    1.196   -0.528    0.000  4.087  0.039 
 H5B #25    N1B #20     3.432   -0.022    0.064   -0.086    0.000  3.667  0.028 
 H6B #26    P1 #1       3.894   -0.035    0.072   -0.107    0.000  4.087  0.039 
 H6B #26    P1B #19     3.189    0.349    0.741   -0.392    0.000  4.087  0.039 
 H6B #26    N1B #20     2.639    0.719    1.184   -0.465    0.000  3.667  0.028 
 H6B #26    C2B #23     3.882   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H6B #26    C5B #24     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H7B #27    P1 #1       3.186    0.355    0.748   -0.394    0.000  4.087  0.039 
 H7B #27    C3 #5       3.359   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H7B #27    H4 #11      2.750   -0.015    0.057   -0.071    0.000  2.970  0.022 
 H7B #27    P1B #19     3.876   -0.034    0.076   -0.111    0.000  4.087  0.039 
 H7B #27    N1B #20     2.855    0.255    0.536   -0.281    0.000  3.667  0.028 
 H7B #27    C5B #24     2.945    0.109    0.316   -0.206    0.000  3.599  0.028 
 H3B #28    C1 #3       3.891   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H3B #28    C1B #18     3.297   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H3B #28    N1B #20     2.825    0.299    0.600   -0.301    0.000  3.667  0.028 
 H4B #29    P1 #1       4.134   -0.039    0.034   -0.073    0.000  4.087  0.039 
 H4B #29    C1 #3       3.095    0.029    0.179   -0.150    0.000  3.599  0.028 
 H4B #29    C4 #6       2.849    0.199    0.455   -0.256    0.000  3.599  0.028 
 H4B #29    H5 #12      2.430    0.084    0.243   -0.159    0.000  2.970  0.022 
 H4B #29    H7 #14      2.750   -0.015    0.057   -0.071    0.000  2.970  0.022 
 H4B #29    C1B #18     3.609   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H4B #29    N1B #20     3.355   -0.015    0.084   -0.099    0.000  3.667  0.028 
 H1B #30    P1 #1       4.312   -0.036    0.020   -0.055    0.000  4.087  0.039 
 H1B #30    C1B #18     3.388   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H1B #30    P1B #19     3.658   -0.006    0.156   -0.161    0.000  4.087  0.039 
 H1B #30    C5B #24     2.722    0.391    0.734   -0.343    0.000  3.599  0.028 
 H1B #30    H3B #28     2.354    0.150    0.345   -0.195    0.000  2.970  0.022 
 H1B #30    H4B #29     2.644    0.000    0.092   -0.092    0.000  2.970  0.022 
 H2B #31    P1 #1       2.977    0.880    1.488   -0.608    0.000  4.087  0.039 
 H2B #31    C1 #3       3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H2B #31    C4 #6       3.116    0.022    0.165   -0.143    0.000  3.599  0.028 
 H2B #31    H5 #12      2.289    0.231    0.465   -0.233    0.000  2.970  0.022 
 H2B #31    C1B #18     2.831    0.221    0.487   -0.267    0.000  3.599  0.028 
 H2B #31    P1B #19     3.165    0.390    0.800   -0.410    0.000  4.087  0.039 
 H2B #31    C5B #24     2.671    0.501    0.888   -0.387    0.000  3.599  0.028 
 H2B #31    H3B #28     3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H2B #31    H4B #29     2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H8B #32    P1 #1       3.590    0.013    0.195   -0.182    0.000  4.087  0.039 
 H8B #32    C1B #18     2.722    0.392    0.735   -0.343    0.000  3.599  0.028 
 H8B #32    P1B #19     4.533   -0.030    0.010   -0.040    0.000  4.087  0.039 
 H8B #32    C4B #21     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H8B #32    C2B #23     3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H8B #32    H6B #26     3.034   -0.021    0.016   -0.038    0.000  2.970  0.022 
 H8B #32    H7B #27     2.291    0.228    0.460   -0.232    0.000  2.970  0.022 
 H9B #33    P1 #1       4.293   -0.036    0.021   -0.057    0.000  4.087  0.039 
 H9B #33    C1B #18     3.414   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H9B #33    C2B #23     2.680    0.479    0.858   -0.378    0.000  3.599  0.028 
 H9B #33    H1B #30     2.515    0.037    0.165   -0.127    0.000  2.970  0.022 
 H9B #33    H2B #31     3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H10B #34   P1 #1       2.948    0.987    1.634   -0.647    0.000  4.087  0.039 
 H10B #34   C1B #18     2.846    0.202    0.459   -0.257    0.000  3.599  0.028 
 H10B #34   P1B #19     4.400   -0.033    0.015   -0.048    0.000  4.087  0.039 
 H10B #34   C4B #21     3.691   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H10B #34   C2B #23     2.723    0.388    0.730   -0.342    0.000  3.599  0.028 
 H10B #34   H1B #30     3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H10B #34   H2B #31     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GOHVUU

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
      PI PAIR ON SP2-N           7
 SUBRING  2 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    N2 #3        10    C2 #4         3
 N3 #5        10    C3 #6         3    N4 #7        10    C4 #8         3
 O1 #9         7    O2 #10        7    O3 #11        7    O4 #12        7
 H1 #13       28    H2 #14       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CONN   N2 #3       NC=O   C2 #4       CONN
 N3 #5       NC=O   C3 #6       CONN   N4 #7       NC=O   C4 #8       CONN
 O1 #9       O=CN   O2 #10      O=CN   O3 #11      O=CN   O4 #12      O=CN
 H1 #13      HNCO   H2 #14      HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.120    C1 #2      0.690    N2 #3     -0.490    C2 #4      0.690
 N3 #5     -0.120    C3 #6      0.690    N4 #7     -0.490    C4 #8      0.690
 O1 #9     -0.570    O2 #10    -0.570    O3 #11    -0.570    O4 #12    -0.570
 H1 #13     0.370    H2 #14     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 N3 #5      0.000    C3 #6      0.000    N4 #7      0.000    C4 #8      0.000
 O1 #9      0.000    O2 #10     0.000    O3 #11     0.000    O4 #12     0.000
 H1 #13     0.000    H2 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -157.88177
 
 Bond Stretching          2.47612
 Angle Bending           20.89394
 Out-of-Plane Bending    -6.48317
 Stretch-Bend            -4.65039
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          20.75888
     Total Torsion       20.75888
 Nonbonded
     vdW Repulsion        8.43431
     vdW Attraction      -7.60400
     Net vdW              0.83031
 Electrostatic         -191.70746
 
     RMS gradient =  8.58E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.400    1.369    0.031     0.374     5.829
 N1 #1      N3 #5         10   10     0      1.433    1.374    0.059     0.885     3.977
 N1 #1      C4 #8         10    3     0      1.400    1.369    0.031     0.375     5.829
 C1 #2      N2 #3          3   10     0      1.370    1.369    0.001     0.000     5.829
 C1 #2      O1 #9          3    7     0      1.220    1.222   -0.002     0.006    12.950
 N2 #3      C2 #4         10    3     0      1.370    1.369    0.001     0.000     5.829
 N2 #3      H1 #13        10   28     0      1.007    1.015   -0.008     0.035     6.663
 C2 #4      N3 #5          3   10     0      1.400    1.369    0.031     0.374     5.829
 C2 #4      O2 #10         3    7     0      1.219    1.222   -0.003     0.006    12.950
 N3 #5      C3 #6         10    3     0      1.400    1.369    0.031     0.375     5.829
 C3 #6      N4 #7          3   10     0      1.370    1.369    0.001     0.000     5.829
 C3 #6      O3 #11         3    7     0      1.220    1.222   -0.002     0.006    12.950
 N4 #7      C4 #8         10    3     0      1.370    1.369    0.001     0.000     5.829
 N4 #7      H2 #14        10   28     0      1.007    1.015   -0.008     0.035     6.663
 C4 #8      O4 #12         3    7     0      1.219    1.222   -0.003     0.006    12.950

      TOTAL BOND STRAIN ENERGY =     2.4761


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N3     3   10   10    0     106.847    115.377     -8.530      2.001      1.184
 C1   N1 #1      C4     3   10    3    0     121.984    120.274      1.710      0.045      0.709
 N3   N1 #1      C4    10   10    3    0     106.847    115.377     -8.530      2.001      1.184
 N1   C1 #2      N2    10    3   10    0     107.770    114.923     -7.153      1.898      1.612
 N1   C1 #2      O1    10    3    7    0     128.210    127.152      1.058      0.022      0.907
 N2   C1 #2      O1    10    3    7    0     123.988    127.152     -3.164      0.203      0.907
 C1   N2 #3      C2     3   10    3    0     110.035    120.274    -10.239      1.746      0.709
 C1   N2 #3      H1     3   10   28    0     124.354    120.277      4.077      0.204      0.575
 C2   N2 #3      H1     3   10   28    0     124.353    120.277      4.076      0.203      0.575
 N2   C2 #4      N3    10    3   10    0     107.770    114.923     -7.153      1.898      1.612
 N2   C2 #4      O2    10    3    7    0     123.988    127.152     -3.164      0.204      0.907
 N3   C2 #4      O2    10    3    7    0     128.211    127.152      1.059      0.022      0.907
 N1   N3 #5      C2    10   10    3    0     106.848    115.377     -8.529      2.001      1.184
 N1   N3 #5      C3    10   10    3    0     106.847    115.377     -8.530      2.001      1.184
 C2   N3 #5      C3     3   10    3    0     121.982    120.274      1.708      0.045      0.709
 N3   C3 #6      N4    10    3   10    0     107.771    114.923     -7.152      1.898      1.612
 N3   C3 #6      O3    10    3    7    0     128.211    127.152      1.059      0.022      0.907
 N4   C3 #6      O3    10    3    7    0     123.986    127.152     -3.166      0.204      0.907
 C3   N4 #7      C4     3   10    3    0     110.035    120.274    -10.239      1.746      0.709
 C3   N4 #7      H2     3   10   28    0     124.353    120.277      4.076      0.204      0.575
 C4   N4 #7      H2     3   10   28    0     124.353    120.277      4.076      0.203      0.575
 N1   C4 #8      N4    10    3   10    0     107.771    114.923     -7.152      1.898      1.612
 N1   C4 #8      O4    10    3    7    0     128.207    127.152      1.055      0.022      0.907
 N4   C4 #8      O4    10    3    7    0     123.990    127.152     -3.162      0.203      0.907

     TOTAL ANGLE STRAIN ENERGY =    20.8939


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N3     3   10   10    0     106.847     -8.530      0.031     -0.198      0.300
 N3   N1 #1      C1    10   10    3    0     106.847     -8.530      0.059     -0.379      0.300
 C1   N1 #1      C4     3   10    3    0     121.984      1.710      0.031     -0.029     -0.219
 C4   N1 #1      C1     3   10    3    0     121.984      1.710      0.031     -0.029     -0.219
 N3   N1 #1      C4    10   10    3    0     106.847     -8.530      0.059     -0.379      0.300
 C4   N1 #1      N3     3   10   10    0     106.847     -8.530      0.031     -0.198      0.300
 N1   C1 #2      N2    10    3   10    0     107.770     -7.153      0.031     -0.581      1.050
 N2   C1 #2      N1    10    3   10    0     107.770     -7.153      0.001     -0.011      1.050
 N1   C1 #2      O1    10    3    7    0     128.210      1.058      0.031      0.029      0.353
 O1   C1 #2      N1     7    3   10    0     128.210      1.058     -0.002     -0.005      0.771
 N2   C1 #2      O1    10    3    7    0     123.988     -3.164      0.001     -0.002      0.353
 O1   C1 #2      N2     7    3   10    0     123.988     -3.164     -0.002      0.015      0.771
 C1   N2 #3      C2     3   10    3    0     110.035    -10.239      0.001      0.003     -0.219
 C2   N2 #3      C1     3   10    3    0     110.035    -10.239      0.001      0.003     -0.219
 C1   N2 #3      H1     3   10   28    0     124.354      4.077      0.001      0.001      0.137
 H1   N2 #3      C1    28   10    3    0     124.354      4.077     -0.008     -0.006      0.066
 C2   N2 #3      H1     3   10   28    0     124.353      4.076      0.001      0.001      0.137
 H1   N2 #3      C2    28   10    3    0     124.353      4.076     -0.008     -0.006      0.066
 N2   C2 #4      N3    10    3   10    0     107.770     -7.153      0.001     -0.012      1.050
 N3   C2 #4      N2    10    3   10    0     107.770     -7.153      0.031     -0.581      1.050
 N2   C2 #4      O2    10    3    7    0     123.988     -3.164      0.001     -0.002      0.353
 O2   C2 #4      N2     7    3   10    0     123.988     -3.164     -0.003      0.015      0.771
 N3   C2 #4      O2    10    3    7    0     128.211      1.059      0.031      0.029      0.353
 O2   C2 #4      N3     7    3   10    0     128.211      1.059     -0.003     -0.005      0.771
 N1   N3 #5      C2    10   10    3    0     106.848     -8.529      0.059     -0.379      0.300
 C2   N3 #5      N1     3   10   10    0     106.848     -8.529      0.031     -0.198      0.300
 N1   N3 #5      C3    10   10    3    0     106.847     -8.530      0.059     -0.379      0.300
 C3   N3 #5      N1     3   10   10    0     106.847     -8.530      0.031     -0.198      0.300
 C2   N3 #5      C3     3   10    3    0     121.982      1.708      0.031     -0.029     -0.219
 C3   N3 #5      C2     3   10    3    0     121.982      1.708      0.031     -0.029     -0.219
 N3   C3 #6      N4    10    3   10    0     107.771     -7.152      0.031     -0.581      1.050
 N4   C3 #6      N3    10    3   10    0     107.771     -7.152      0.001     -0.012      1.050
 N3   C3 #6      O3    10    3    7    0     128.211      1.059      0.031      0.029      0.353
 O3   C3 #6      N3     7    3   10    0     128.211      1.059     -0.002     -0.005      0.771
 N4   C3 #6      O3    10    3    7    0     123.986     -3.166      0.001     -0.002      0.353
 O3   C3 #6      N4     7    3   10    0     123.986     -3.166     -0.002      0.015      0.771
 C3   N4 #7      C4     3   10    3    0     110.035    -10.239      0.001      0.004     -0.219
 C4   N4 #7      C3     3   10    3    0     110.035    -10.239      0.001      0.003     -0.219
 C3   N4 #7      H2     3   10   28    0     124.353      4.076      0.001      0.001      0.137
 H2   N4 #7      C3    28   10    3    0     124.353      4.076     -0.008     -0.006      0.066
 C4   N4 #7      H2     3   10   28    0     124.353      4.076      0.001      0.001      0.137
 H2   N4 #7      C4    28   10    3    0     124.353      4.076     -0.008     -0.006      0.066
 N1   C4 #8      N4    10    3   10    0     107.771     -7.152      0.031     -0.581      1.050
 N4   C4 #8      N1    10    3   10    0     107.771     -7.152      0.001     -0.011      1.050
 N1   C4 #8      O4    10    3    7    0     128.207      1.055      0.031      0.029      0.353
 O4   C4 #8      N1     7    3   10    0     128.207      1.055     -0.003     -0.005      0.771
 N4   C4 #8      O4    10    3    7    0     123.990     -3.162      0.001     -0.002      0.353
 O4   C4 #8      N4     7    3   10    0     123.990     -3.162     -0.003      0.015      0.771

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.6504


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   N3   C4 #8          3 10 10  3       -45.279      -0.899     -0.020
 C1   N1   C4   N3 #5          3 10  3 10        53.298      -1.245     -0.020
 N3   N1   C4   C1 #2         10 10  3  3       -45.279      -0.899     -0.020
 N1   C1   N2   O1 #9         10  3 10  7        -1.587       0.006      0.113
 N1   C1   O1   N2 #3         10  3  7 10         1.923       0.009      0.113
 N2   C1   O1   N1 #1         10  3  7 10        -1.822       0.008      0.113
 C1   N2   C2   H1 #13         3 10  3 28        10.184      -0.068     -0.030
 C1   N2   H1   C2 #4          3 10 28  3       -11.608      -0.089     -0.030
 C2   N2   H1   C1 #2          3 10 28  3        11.608      -0.089     -0.030
 N2   C2   N3   O2 #10        10  3 10  7        -1.587       0.006      0.113
 N2   C2   O2   N3 #5         10  3  7 10         1.823       0.008      0.113
 N3   C2   O2   N2 #3         10  3  7 10        -1.923       0.009      0.113
 N1   N3   C2   C3 #6         10 10  3  3       -45.281      -0.899     -0.020
 N1   N3   C3   C2 #4         10 10  3  3        45.281      -0.899     -0.020
 C2   N3   C3   N1 #1          3 10  3 10       -53.299      -1.246     -0.020
 N3   C3   N4   O3 #11        10  3 10  7        -1.588       0.006      0.113
 N3   C3   O3   N4 #7         10  3  7 10         1.924       0.009      0.113
 N4   C3   O3   N3 #5         10  3  7 10        -1.823       0.008      0.113
 C3   N4   C4   H2 #14         3 10  3 28        10.184      -0.068     -0.030
 C3   N4   H2   C4 #8          3 10 28  3       -11.607      -0.089     -0.030
 C4   N4   H2   C3 #6          3 10 28  3        11.607      -0.089     -0.030
 N1   C4   N4   O4 #12        10  3 10  7         1.584       0.006      0.113
 N1   C4   O4   N4 #7         10  3  7 10        -1.919       0.009      0.113
 N4   C4   O4   N1 #1         10  3  7 10         1.819       0.008      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -6.4832


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       10   3  10   3     0      -8.565     0.133   0.000   6.000   0.000
 N1   C1 #2      N2 #3      H1       10   3  10  28     0    -176.198     0.028   0.000   3.495   1.291
 N1   N3 #5      C2 #4      N2       10  10   3  10     0      -5.119     0.048   0.000   6.000   0.000
 N1   N3 #5      C2 #4      O2       10  10   3   7     0     176.901     0.018   0.000   6.000   0.000
 N1   N3 #5      C3 #6      N4       10  10   3  10     0       5.119     0.048   0.000   6.000   0.000
 N1   N3 #5      C3 #6      O3       10  10   3   7     0    -176.902     0.018   0.000   6.000   0.000
 N1   C4 #8      N4 #7      C3       10   3  10   3     0       8.563     0.133   0.000   6.000   0.000
 N1   C4 #8      N4 #7      H2       10   3  10  28     0     176.197     0.028   0.000   3.495   1.291
 C1   N1 #1      N3 #5      C2        3  10  10   3     0       0.001     0.000   0.000   0.000   0.000
 C1   N1 #1      N3 #5      C3        3  10  10   3     0     132.062     0.000   0.000   0.000   0.000
 C1   N1 #1      C4 #8      N4        3  10   3  10     0    -128.217     3.704   0.000   6.000   0.000
 C1   N1 #1      C4 #8      O4        3  10   3   7     0      53.798     0.232   0.776  -0.585  -0.145
 C1   N2 #3      C2 #4      N3        3  10   3  10     0       8.565     0.133   0.000   6.000   0.000
 C1   N2 #3      C2 #4      O2        3  10   3   7     0    -173.349    -0.010   0.776  -0.585  -0.145
 N2   C1 #2      N1 #1      N3       10   3  10  10     0       5.118     0.048   0.000   6.000   0.000
 N2   C1 #2      N1 #1      C4       10   3  10   3     0     128.219     3.704   0.000   6.000   0.000
 N2   C2 #4      N3 #5      C3       10   3  10   3     0    -128.218     3.704   0.000   6.000   0.000
 C2   N2 #3      C1 #2      O1        3  10   3   7     0     173.349    -0.010   0.776  -0.585  -0.145
 C2   N3 #5      N1 #1      C4        3  10  10   3     0    -132.062     0.000   0.000   0.000   0.000
 C2   N3 #5      C3 #6      N4        3  10   3  10     0     128.219     3.704   0.000   6.000   0.000
 C2   N3 #5      C3 #6      O3        3  10   3   7     0     -53.802     0.232   0.776  -0.585  -0.145
 N3   N1 #1      C1 #2      O1       10  10   3   7     0    -176.902     0.018   0.000   6.000   0.000
 N3   N1 #1      C4 #8      N4       10  10   3  10     0      -5.117     0.048   0.000   6.000   0.000
 N3   N1 #1      C4 #8      O4       10  10   3   7     0     176.899     0.018   0.000   6.000   0.000
 N3   C2 #4      N2 #3      H1       10   3  10  28     0     176.198     0.028   0.000   3.495   1.291
 N3   C3 #6      N4 #7      C4       10   3  10   3     0      -8.564     0.133   0.000   6.000   0.000
 N3   C3 #6      N4 #7      H2       10   3  10  28     0    -176.198     0.028   0.000   3.495   1.291
 C3   N3 #5      N1 #1      C4        3  10  10   3     0      -0.002     0.000   0.000   0.000   0.000
 C3   N3 #5      C2 #4      O2        3  10   3   7     0      53.801     0.232   0.776  -0.585  -0.145
 C3   N4 #7      C4 #8      O4        3  10   3   7     0    -173.347    -0.010   0.776  -0.585  -0.145
 C4   N1 #1      C1 #2      O1        3  10   3   7     0     -53.801     0.232   0.776  -0.585  -0.145
 C4   N4 #7      C3 #6      O3        3  10   3   7     0     173.351    -0.010   0.776  -0.585  -0.145
 O1   C1 #2      N2 #3      H1        7   3  10  28     0       5.716     1.037   1.435   4.975  -0.454
 O2   C2 #4      N2 #3      H1        7   3  10  28     0      -5.716     1.037   1.435   4.975  -0.454
 O3   C3 #6      N4 #7      H2        7   3  10  28     0       5.717     1.037   1.435   4.975  -0.454
 O4   C4 #8      N4 #7      H2        7   3  10  28     0      -5.713     1.037   1.435   4.975  -0.454

   TOTAL TORSION STRAIN ENERGY =    20.7589


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -190.877     0.830     8.434    -7.604  -191.707     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      C1 #2       3.321    0.177    0.619   -0.442   35.171  3.984  0.068 
 C3 #6      N2 #3       3.402    0.061    0.422   -0.361  -24.390  3.938  0.070 
 N4 #7      C1 #2       3.402    0.061    0.422   -0.361  -24.390  3.938  0.070 
 N4 #7      N2 #3       3.962   -0.071    0.057   -0.128   19.872  3.890  0.072 
 N4 #7      C2 #4       3.402    0.061    0.422   -0.361  -24.390  3.938  0.070 
 C4 #8      N2 #3       3.402    0.061    0.422   -0.361  -24.390  3.938  0.070 
 C4 #8      C2 #4       3.321    0.177    0.619   -0.442   35.171  3.984  0.068 
 O1 #9      C2 #4       3.408   -0.020    0.236   -0.256  -28.325  3.776  0.066 
 O1 #9      N3 #5       3.468   -0.053    0.167   -0.220    4.843  3.717  0.070 
 O1 #9      N4 #7       4.241   -0.046    0.012   -0.059   21.616  3.717  0.070 
 O1 #9      C4 #8       3.061    0.308    0.822   -0.513  -31.488  3.776  0.066 
 O2 #10     N1 #1       3.468   -0.053    0.167   -0.220    4.843  3.717  0.070 
 O2 #10     C1 #2       3.408   -0.020    0.236   -0.256  -28.325  3.776  0.066 
 O2 #10     C3 #6       3.061    0.308    0.822   -0.513  -31.488  3.776  0.066 
 O2 #10     N4 #7       4.241   -0.046    0.012   -0.059   21.616  3.717  0.070 
 O3 #11     N1 #1       3.468   -0.053    0.167   -0.220    4.843  3.717  0.070 
 O3 #11     N2 #3       4.241   -0.046    0.012   -0.059   21.616  3.717  0.070 
 O3 #11     C2 #4       3.061    0.308    0.822   -0.513  -31.488  3.776  0.066 
 O3 #11     C4 #8       3.408   -0.020    0.236   -0.256  -28.325  3.776  0.066 
 O3 #11     O2 #10      3.219   -0.047    0.213   -0.260   33.005  3.493  0.076 
 O4 #12     C1 #2       3.061    0.308    0.822   -0.513  -31.489  3.776  0.066 
 O4 #12     N2 #3       4.241   -0.046    0.012   -0.059   21.616  3.717  0.070 
 O4 #12     N3 #5       3.468   -0.052    0.167   -0.220    4.843  3.717  0.070 
 O4 #12     C3 #6       3.408   -0.020    0.236   -0.256  -28.325  3.776  0.066 
 O4 #12     O1 #9       3.219   -0.047    0.213   -0.260   33.006  3.493  0.076 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GOJCIR

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           6
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C1 #2         1    H1 #3         5    S1 #4        15
 C2 #5         1    S2 #6        15    C3 #7         1    H2 #8         5
 C4 #9         1    CL1 #10      12    CL2 #11      12    CL3 #12      12
 CL4 #13      12    C5 #14        1    CL5 #15      12    CL6 #16      12
 CL7 #17      12    C6 #18        1    CL8 #19      12    CL9 #20      12
 CL10 #21     12
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     C1 #2       CR     H1 #3       HC     S1 #4       S   
 C2 #5       CR     S2 #6       S      C3 #7       CR     H2 #8       HC  
 C4 #9       CR     CL1 #10     CL     CL2 #11     CL     CL3 #12     CL  
 CL4 #13     CL     C5 #14      CR     CL5 #15     CL     CL6 #16     CL  
 CL7 #17     CL     C6 #18      CR     CL8 #19     CL     CL9 #20     CL  
 CL10 #21    CL  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.560    C1 #2      0.510    H1 #3      0.000    S1 #4     -0.460
 C2 #5      0.750    S2 #6     -0.460    C3 #7      0.510    H2 #8      0.000
 C4 #9      0.870    CL1 #10   -0.290    CL2 #11   -0.290    CL3 #12   -0.290
 CL4 #13   -0.290    C5 #14     0.870    CL5 #15   -0.290    CL6 #16   -0.290
 CL7 #17   -0.290    C6 #18     0.870    CL8 #19   -0.290    CL9 #20   -0.290
 CL10 #21  -0.290
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    H1 #3      0.000    S1 #4      0.000
 C2 #5      0.000    S2 #6      0.000    C3 #7      0.000    H2 #8      0.000
 C4 #9      0.000    CL1 #10    0.000    CL2 #11    0.000    CL3 #12    0.000
 CL4 #13    0.000    C5 #14     0.000    CL5 #15    0.000    CL6 #16    0.000
 CL7 #17    0.000    C6 #18     0.000    CL8 #19    0.000    CL9 #20    0.000
 CL10 #21   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    130.47050
 
 Bond Stretching          8.79877
 Angle Bending           12.85126
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.39538
 Bond Torsion
     Rotatable Bonds      0.31683
     Ring Bonds           5.03895
     Total Torsion        5.35577
 Nonbonded
     vdW Repulsion       66.64571
     vdW Attraction     -45.04411
     Net vdW             21.60160
 Electrostatic           83.25848
 
     RMS gradient =  1.02E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          6    1     0      1.438    1.418    0.020     0.135     5.047
 O1 #1      C3 #7          6    1     0      1.437    1.418    0.019     0.123     5.047
 C1 #2      H1 #3          1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #2      S1 #4          1   15     0      1.835    1.805    0.030     0.177     2.893
 C1 #2      C4 #9          1    1     0      1.574    1.508    0.066     1.167     4.258
 S1 #4      C2 #5         15    1     0      1.865    1.805    0.060     0.658     2.893
 C2 #5      S2 #6          1   15     0      1.870    1.805    0.065     0.778     2.893
 C2 #5      CL4 #13        1   12     0      1.835    1.773    0.062     0.723     2.974
 C2 #5      C5 #14         1    1     0      1.590    1.508    0.082     1.749     4.258
 S2 #6      C3 #7         15    1     0      1.836    1.805    0.031     0.193     2.893
 C3 #7      H2 #8          1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #7      C6 #18         1    1     0      1.575    1.508    0.067     1.206     4.258
 C4 #9      CL1 #10        1   12     0      1.797    1.773    0.024     0.119     2.974
 C4 #9      CL2 #11        1   12     0      1.805    1.773    0.032     0.206     2.974
 C4 #9      CL3 #12        1   12     0      1.799    1.773    0.026     0.139     2.974
 C5 #14     CL5 #15        1   12     0      1.812    1.773    0.039     0.295     2.974
 C5 #14     CL6 #16        1   12     0      1.813    1.773    0.040     0.310     2.974
 C5 #14     CL7 #17        1   12     0      1.816    1.773    0.043     0.358     2.974
 C6 #18     CL8 #19        1   12     0      1.796    1.773    0.023     0.104     2.974
 C6 #18     CL9 #20        1   12     0      1.805    1.773    0.032     0.204     2.974
 C6 #18     CL10 #21       1   12     0      1.800    1.773    0.027     0.147     2.974

      TOTAL BOND STRAIN ENERGY =     8.7988


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C3     1    6    1    0     118.227    106.926     11.301      3.087      1.197
 O1   C1 #2      H1     6    1    5    0     107.478    108.577     -1.099      0.021      0.781
 O1   C1 #2      S1     6    1   15    0     111.350    112.012     -0.662      0.012      1.273
 O1   C1 #2      C4     6    1    1    0     109.839    108.133      1.706      0.063      0.992
 H1   C1 #2      S1     5    1   15    0     108.019    109.609     -1.590      0.032      0.576
 H1   C1 #2      C4     5    1    1    0     105.838    110.549     -4.711      0.320      0.636
 S1   C1 #2      C4    15    1    1    0     113.952    107.397      6.555      0.668      0.743
 C1   S1 #4      C2     1   15    1    0      99.136     97.335      1.801      0.116      1.654
 S1   C2 #5      S2    15    1   15    0     111.291    111.896     -0.605      0.009      1.147
 S1   C2 #5      CL4   15    1   12    0     104.788    111.064     -6.276      1.033      1.146
 S1   C2 #5      C5    15    1    1    0     112.674    107.397      5.277      0.437      0.743
 S2   C2 #5      CL4   15    1   12    0     104.508    111.064     -6.556      1.129      1.146
 S2   C2 #5      C5    15    1    1    0     112.915    107.397      5.518      0.477      0.743
 CL4  C2 #5      C5    12    1    1    0     110.020    108.679      1.341      0.041      1.056
 C2   S2 #6      C3     1   15    1    0     100.239     97.335      2.904      0.300      1.654
 O1   C3 #7      S2     6    1   15    0     111.483    112.012     -0.529      0.008      1.273
 O1   C3 #7      H2     6    1    5    0     107.601    108.577     -0.976      0.016      0.781
 O1   C3 #7      C6     6    1    1    0     109.774    108.133      1.641      0.058      0.992
 S2   C3 #7      H2    15    1    5    0     108.089    109.609     -1.520      0.029      0.576
 S2   C3 #7      C6    15    1    1    0     113.809    107.397      6.412      0.640      0.743
 H2   C3 #7      C6     5    1    1    0     105.727    110.549     -4.822      0.335      0.636
 C1   C4 #9      CL1    1    1   12    0     111.747    108.679      3.068      0.213      1.056
 C1   C4 #9      CL2    1    1   12    0     109.833    108.679      1.154      0.031      1.056
 C1   C4 #9      CL3    1    1   12    0     111.493    108.679      2.814      0.180      1.056
 CL1  C4 #9      CL2   12    1   12    0     107.734    110.422     -2.688      0.177      1.096
 CL1  C4 #9      CL3   12    1   12    0     108.843    110.422     -1.579      0.061      1.096
 CL2  C4 #9      CL3   12    1   12    0     107.008    110.422     -3.414      0.287      1.096
 C2   C5 #14     CL5    1    1   12    0     112.845    108.679      4.166      0.390      1.056
 C2   C5 #14     CL6    1    1   12    0     112.688    108.679      4.009      0.362      1.056
 C2   C5 #14     CL7    1    1   12    0     111.608    108.679      2.929      0.195      1.056
 CL5  C5 #14     CL6   12    1   12    0     106.409    110.422     -4.013      0.398      1.096
 CL5  C5 #14     CL7   12    1   12    0     106.539    110.422     -3.883      0.372      1.096
 CL6  C5 #14     CL7   12    1   12    0     106.284    110.422     -4.138      0.423      1.096
 C3   C6 #18     CL8    1    1   12    0     111.930    108.679      3.251      0.239      1.056
 C3   C6 #18     CL9    1    1   12    0     109.767    108.679      1.088      0.027      1.056
 C3   C6 #18     CL10   1    1   12    0     111.260    108.679      2.581      0.151      1.056
 CL8  C6 #18     CL9   12    1   12    0     107.832    110.422     -2.590      0.164      1.096
 CL8  C6 #18     CL10  12    1   12    0     108.916    110.422     -1.506      0.055      1.096
 CL9  C6 #18     CL10  12    1   12    0     106.954    110.422     -3.468      0.296      1.096

     TOTAL ANGLE STRAIN ENERGY =    12.8513


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C3     1    6    1    0     118.227     11.301      0.020      0.172      0.309
 C3   O1 #1      C1     1    6    1    0     118.227     11.301      0.019      0.165      0.309
 O1   C1 #2      H1     6    1    5    0     107.478     -1.099      0.020     -0.024      0.436
 H1   C1 #2      O1     5    1    6    0     107.478     -1.099      0.004      0.000      0.013
 O1   C1 #2      S1     6    1   15    0     111.350     -0.662      0.020     -0.010      0.300
 S1   C1 #2      O1    15    1    6    0     111.350     -0.662      0.030     -0.025      0.500
 O1   C1 #2      C4     6    1    1    0     109.839      1.706      0.020      0.035      0.417
 C4   C1 #2      O1     1    1    6    0     109.839      1.706      0.066      0.049      0.173
 H1   C1 #2      S1     5    1   15    0     108.019     -1.590      0.004      0.000      0.018
 S1   C1 #2      H1    15    1    5    0     108.019     -1.590      0.030     -0.031      0.255
 H1   C1 #2      C4     5    1    1    0     105.838     -4.711      0.004     -0.003      0.070
 C4   C1 #2      H1     1    1    5    0     105.838     -4.711      0.066     -0.177      0.227
 S1   C1 #2      C4    15    1    1    0     113.952      6.555      0.030      0.107      0.217
 C4   C1 #2      S1     1    1   15    0     113.952      6.555      0.066      0.151      0.139
 C1   S1 #4      C2     1   15    1    0      99.136      1.801      0.030      0.017      0.125
 C2   S1 #4      C1     1   15    1    0      99.136      1.801      0.060      0.034      0.125
 S1   C2 #5      S2    15    1   15    0     111.291     -0.605      0.060     -0.045      0.500
 S2   C2 #5      S1    15    1   15    0     111.291     -0.605      0.065     -0.049      0.500
 S1   C2 #5      CL4   15    1   12    0     104.788     -6.276      0.060     -0.470      0.500
 CL4  C2 #5      S1    12    1   15    0     104.788     -6.276      0.062     -0.487      0.500
 S1   C2 #5      C5    15    1    1    0     112.674      5.277      0.060      0.171      0.217
 C5   C2 #5      S1     1    1   15    0     112.674      5.277      0.082      0.151      0.139
 S2   C2 #5      CL4   15    1   12    0     104.508     -6.556      0.065     -0.537      0.500
 CL4  C2 #5      S2    12    1   15    0     104.508     -6.556      0.062     -0.508      0.500
 S2   C2 #5      C5    15    1    1    0     112.915      5.518      0.065      0.196      0.217
 C5   C2 #5      S2     1    1   15    0     112.915      5.518      0.082      0.158      0.139
 CL4  C2 #5      C5    12    1    1    0     110.020      1.341      0.062      0.080      0.386
 C5   C2 #5      CL4    1    1   12    0     110.020      1.341      0.082      0.049      0.176
 C2   S2 #6      C3     1   15    1    0     100.239      2.904      0.065      0.059      0.125
 C3   S2 #6      C2     1   15    1    0     100.239      2.904      0.031      0.029      0.125
 O1   C3 #7      S2     6    1   15    0     111.483     -0.529      0.019     -0.007      0.300
 S2   C3 #7      O1    15    1    6    0     111.483     -0.529      0.031     -0.021      0.500
 O1   C3 #7      H2     6    1    5    0     107.601     -0.976      0.019     -0.020      0.436
 H2   C3 #7      O1     5    1    6    0     107.601     -0.976      0.003      0.000      0.013
 O1   C3 #7      C6     6    1    1    0     109.774      1.641      0.019      0.032      0.417
 C6   C3 #7      O1     1    1    6    0     109.774      1.641      0.067      0.048      0.173
 S2   C3 #7      H2    15    1    5    0     108.089     -1.520      0.031     -0.031      0.255
 H2   C3 #7      S2     5    1   15    0     108.089     -1.520      0.003      0.000      0.018
 S2   C3 #7      C6    15    1    1    0     113.809      6.412      0.031      0.110      0.217
 C6   C3 #7      S2     1    1   15    0     113.809      6.412      0.067      0.150      0.139
 H2   C3 #7      C6     5    1    1    0     105.727     -4.822      0.003     -0.002      0.070
 C6   C3 #7      H2     1    1    5    0     105.727     -4.822      0.067     -0.184      0.227
 C1   C4 #9      CL1    1    1   12    0     111.747      3.068      0.066      0.089      0.176
 CL1  C4 #9      C1    12    1    1    0     111.747      3.068      0.024      0.072      0.386
 C1   C4 #9      CL2    1    1   12    0     109.833      1.154      0.066      0.034      0.176
 CL2  C4 #9      C1    12    1    1    0     109.833      1.154      0.032      0.036      0.386
 C1   C4 #9      CL3    1    1   12    0     111.493      2.814      0.066      0.082      0.176
 CL3  C4 #9      C1    12    1    1    0     111.493      2.814      0.026      0.071      0.386
 CL1  C4 #9      CL2   12    1   12    0     107.734     -2.688      0.024     -0.083      0.508
 CL2  C4 #9      CL1   12    1   12    0     107.734     -2.688      0.032     -0.110      0.508
 CL1  C4 #9      CL3   12    1   12    0     108.843     -1.579      0.024     -0.049      0.508
 CL3  C4 #9      CL1   12    1   12    0     108.843     -1.579      0.026     -0.053      0.508
 CL2  C4 #9      CL3   12    1   12    0     107.008     -3.414      0.032     -0.140      0.508
 CL3  C4 #9      CL2   12    1   12    0     107.008     -3.414      0.026     -0.114      0.508
 C2   C5 #14     CL5    1    1   12    0     112.845      4.166      0.082      0.151      0.176
 CL5  C5 #14     C2    12    1    1    0     112.845      4.166      0.039      0.156      0.386
 C2   C5 #14     CL6    1    1   12    0     112.688      4.009      0.082      0.145      0.176
 CL6  C5 #14     C2    12    1    1    0     112.688      4.009      0.040      0.154      0.386
 C2   C5 #14     CL7    1    1   12    0     111.608      2.929      0.082      0.106      0.176
 CL7  C5 #14     C2    12    1    1    0     111.608      2.929      0.043      0.121      0.386
 CL5  C5 #14     CL6   12    1   12    0     106.409     -4.013      0.039     -0.198      0.508
 CL6  C5 #14     CL5   12    1   12    0     106.409     -4.013      0.040     -0.203      0.508
 CL5  C5 #14     CL7   12    1   12    0     106.539     -3.883      0.039     -0.191      0.508
 CL7  C5 #14     CL5   12    1   12    0     106.539     -3.883      0.043     -0.212      0.508
 CL6  C5 #14     CL7   12    1   12    0     106.284     -4.138      0.040     -0.209      0.508
 CL7  C5 #14     CL6   12    1   12    0     106.284     -4.138      0.043     -0.225      0.508
 C3   C6 #18     CL8    1    1   12    0     111.930      3.251      0.067      0.096      0.176
 CL8  C6 #18     C3    12    1    1    0     111.930      3.251      0.023      0.071      0.386
 C3   C6 #18     CL9    1    1   12    0     109.767      1.088      0.067      0.032      0.176
 CL9  C6 #18     C3    12    1    1    0     109.767      1.088      0.032      0.034      0.386
 C3   C6 #18     CL10   1    1   12    0     111.260      2.581      0.067      0.076      0.176
 CL10 C6 #18     C3    12    1    1    0     111.260      2.581      0.027      0.067      0.386
 CL8  C6 #18     CL9   12    1   12    0     107.832     -2.590      0.023     -0.075      0.508
 CL9  C6 #18     CL8   12    1   12    0     107.832     -2.590      0.032     -0.105      0.508
 CL8  C6 #18     CL10  12    1   12    0     108.916     -1.506      0.023     -0.043      0.508
 CL10 C6 #18     CL8   12    1   12    0     108.916     -1.506      0.027     -0.052      0.508
 CL9  C6 #18     CL10  12    1   12    0     106.954     -3.468      0.032     -0.141      0.508
 CL10 C6 #18     CL9   12    1   12    0     106.954     -3.468      0.027     -0.119      0.508

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3954


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      S1 #4      C2        6   1  15   1     0      73.027     0.045   0.000   0.000   0.400
 O1   C1 #2      C4 #9      CL1       6   1   1  12     0      62.562     0.001   0.000   0.000   0.300
 O1   C1 #2      C4 #9      CL2       6   1   1  12     0     -56.942     0.002   0.000   0.000   0.300
 O1   C1 #2      C4 #9      CL3       6   1   1  12     0    -175.380     0.004   0.000   0.000   0.300
 O1   C3 #7      S2 #6      C2        6   1  15   1     0      70.429     0.029   0.000   0.000   0.400
 O1   C3 #7      C6 #18     CL8       6   1   1  12     0      62.617     0.001   0.000   0.000   0.300
 O1   C3 #7      C6 #18     CL9       6   1   1  12     0     -57.083     0.002   0.000   0.000   0.300
 O1   C3 #7      C6 #18     CL10      6   1   1  12     0    -175.267     0.005   0.000   0.000   0.300
 C1   O1 #1      C3 #7      S2        1   6   1  15     0     -39.834     0.051   0.000   0.000   0.200
 C1   O1 #1      C3 #7      H2        1   6   1   5     0      78.520     0.773   0.571   0.319   0.570
 C1   O1 #1      C3 #7      C6        1   6   1   1     0    -166.883     0.116  -0.681   0.755   0.755
 C1   S1 #4      C2 #5      S2        1  15   1  15     0     -31.632     0.183   0.000   0.000   0.400
 C1   S1 #4      C2 #5      CL4       1  15   1  12     0      80.761     0.107   0.000   0.000   0.400
 C1   S1 #4      C2 #5      C5        1  15   1   1     0    -159.634     0.091  -1.047   0.170   0.398
 H1   C1 #2      O1 #1      C3        5   1   6   1     0      81.360     0.801   0.571   0.319   0.570
 H1   C1 #2      S1 #4      C2        5   1  15   1     0     -44.764     0.930   1.143  -0.231   0.447
 H1   C1 #2      C4 #9      CL1       5   1   1  12     0     178.299     0.000   0.678  -0.602   0.398
 H1   C1 #2      C4 #9      CL2       5   1   1  12     0      58.795     0.075   0.678  -0.602   0.398
 H1   C1 #2      C4 #9      CL3       5   1   1  12     0     -59.643     0.062   0.678  -0.602   0.398
 S1   C1 #2      O1 #1      C3       15   1   6   1     0     -36.758     0.065   0.000   0.000   0.200
 S1   C1 #2      C4 #9      CL1      15   1   1  12     0     -63.155     0.002   0.000   0.000   0.300
 S1   C1 #2      C4 #9      CL2      15   1   1  12     0     177.341     0.001   0.000   0.000   0.300
 S1   C1 #2      C4 #9      CL3      15   1   1  12     0      58.903     0.000   0.000   0.000   0.300
 S1   C2 #5      S2 #6      C3       15   1  15   1     0     -24.199     0.260   0.000   0.000   0.400
 S1   C2 #5      C5 #14     CL5      15   1   1  12     0     -56.251     0.003   0.000   0.000   0.300
 S1   C2 #5      C5 #14     CL6      15   1   1  12     0    -176.806     0.002   0.000   0.000   0.300
 S1   C2 #5      C5 #14     CL7      15   1   1  12     0      63.690     0.003   0.000   0.000   0.300
 C2   S1 #4      C1 #2      C4        1  15   1   1     0    -162.057     0.072  -1.047   0.170   0.398
 C2   S2 #6      C3 #7      H2        1  15   1   5     0     -47.633     0.876   1.143  -0.231   0.447
 C2   S2 #6      C3 #7      C6        1  15   1   1     0    -164.748     0.053  -1.047   0.170   0.398
 S2   C2 #5      C5 #14     CL5      15   1   1  12     0     176.603     0.002   0.000   0.000   0.300
 S2   C2 #5      C5 #14     CL6      15   1   1  12     0      56.048     0.003   0.000   0.000   0.300
 S2   C2 #5      C5 #14     CL7      15   1   1  12     0     -63.456     0.002   0.000   0.000   0.300
 S2   C3 #7      C6 #18     CL8      15   1   1  12     0     -63.115     0.002   0.000   0.000   0.300
 S2   C3 #7      C6 #18     CL9      15   1   1  12     0     177.185     0.002   0.000   0.000   0.300
 S2   C3 #7      C6 #18     CL10     15   1   1  12     0      59.001     0.000   0.000   0.000   0.300
 C3   O1 #1      C1 #2      C4        1   6   1   1     0    -163.945     0.170  -0.681   0.755   0.755
 C3   S2 #6      C2 #5      CL4       1  15   1  12     0    -136.769     0.328   0.000   0.000   0.400
 C3   S2 #6      C2 #5      C5        1  15   1   1     0     103.673     0.090  -1.047   0.170   0.398
 H2   C3 #7      C6 #18     CL8       5   1   1  12     0     178.407     0.000   0.678  -0.602   0.398
 H2   C3 #7      C6 #18     CL9       5   1   1  12     0      58.707     0.076   0.678  -0.602   0.398
 H2   C3 #7      C6 #18     CL10      5   1   1  12     0     -59.478     0.065   0.678  -0.602   0.398
 CL4  C2 #5      C5 #14     CL5      12   1   1  12     0      60.276     0.000   0.000   0.000   0.893
 CL4  C2 #5      C5 #14     CL6      12   1   1  12     0     -60.278     0.000   0.000   0.000   0.893
 CL4  C2 #5      C5 #14     CL7      12   1   1  12     0    -179.783     0.000   0.000   0.000   0.893

   TOTAL TORSION STRAIN ENERGY =     5.3558


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   105.177    21.602    66.646   -45.044    83.258     0.317

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O1 #1       3.285    0.040    0.373   -0.334  -31.368  3.771  0.068 
 C2 #5      H1 #3       2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 S2 #6      C1 #2       2.997    3.471    5.673   -2.202  -19.177  4.180  0.128 
 S2 #6      H1 #3       2.825    1.165    1.915   -0.750    0.000  3.929  0.044 
 C3 #7      H1 #3       2.878    0.168    0.407   -0.239    0.000  3.599  0.028 
 C3 #7      S1 #4       2.969    3.859    6.196   -2.337  -19.354  4.180  0.128 
 H2 #8      C1 #2       2.857    0.190    0.441   -0.251    0.000  3.599  0.028 
 H2 #8      S1 #4       2.774    1.435    2.278   -0.844    0.000  3.929  0.044 
 H2 #8      C2 #5       2.861    0.186    0.435   -0.249    0.000  3.599  0.028 
 C4 #9      C2 #5       4.263   -0.056    0.024   -0.081   37.683  3.938  0.068 
 C4 #9      S2 #6       4.558   -0.104    0.042   -0.145  -28.841  4.180  0.128 
 C4 #9      C3 #7       3.798   -0.064    0.107   -0.172   28.716  3.938  0.068 
 CL1 #10    O1 #1       3.158    0.533    1.514   -0.980   12.607  3.866  0.132 
 CL1 #10    H1 #3       3.724   -0.052    0.051   -0.103    0.000  3.713  0.053 
 CL1 #10    S1 #4       3.461    1.093    3.083   -1.990    9.463  4.240  0.266 
 CL1 #10    C3 #7       4.332   -0.115    0.051   -0.166  -11.208  4.017  0.136 
 CL2 #11    O1 #1       3.059    0.942    2.146   -1.204   13.009  3.866  0.132 
 CL2 #11    H1 #3       2.884    0.501    1.041   -0.541    0.000  3.713  0.053 
 CL2 #11    S1 #4       4.470   -0.242    0.135   -0.377    7.351  4.240  0.266 
 CL2 #11    S2 #6       5.292   -0.109    0.014   -0.124    8.293  4.240  0.266 
 CL2 #11    C3 #7       4.468   -0.101    0.034   -0.135  -10.870  4.017  0.136 
 CL3 #12    O1 #1       4.068   -0.120    0.068   -0.189    9.822  3.866  0.132 
 CL3 #12    H1 #3       2.923    0.408    0.904   -0.496    0.000  3.713  0.053 
 CL3 #12    S1 #4       3.403    1.493    3.710   -2.217    9.621  4.240  0.266 
 CL3 #12    C2 #5       4.792   -0.072    0.013   -0.085  -14.915  4.017  0.136 
 CL4 #13    O1 #1       4.361   -0.092    0.027   -0.120   12.227  3.866  0.132 
 CL4 #13    C1 #2       3.505    0.072    0.732   -0.661  -10.362  4.017  0.136 
 CL4 #13    H1 #3       2.957    0.338    0.798   -0.461    0.000  3.713  0.053 
 CL4 #13    C3 #7       4.261   -0.121    0.063   -0.185   -8.545  4.017  0.136 
 CL4 #13    C4 #9       4.701   -0.079    0.017   -0.097  -17.636  4.017  0.136 
 CL4 #13    CL3 #12     4.667   -0.183    0.049   -0.232    5.921  4.089  0.276 
 C5 #14     C1 #2       4.253   -0.057    0.025   -0.082   25.684  3.938  0.068 
 C5 #14     C3 #7       3.820   -0.066    0.100   -0.165   28.557  3.938  0.068 
 C5 #14     H2 #8       3.468   -0.027    0.045   -0.071    0.000  3.599  0.028 
 CL5 #15    S1 #4       3.410    1.443    3.634   -2.190    9.602  4.240  0.266 
 CL5 #15    S2 #6       4.541   -0.230    0.109   -0.339    7.236  4.240  0.266 
 CL5 #15    CL4 #13     3.382    0.861    2.757   -1.896    6.103  4.089  0.276 
 CL6 #16    S1 #4       4.533   -0.231    0.112   -0.343    7.249  4.240  0.266 
 CL6 #16    S2 #6       3.413    1.419    3.597   -2.177    9.594  4.240  0.266 
 CL6 #16    C3 #7       4.822   -0.069    0.012   -0.082  -10.082  4.017  0.136 
 CL6 #16    CL4 #13     3.379    0.878    2.784   -1.907    6.108  4.089  0.276 
 CL7 #17    O1 #1       4.666   -0.065    0.011   -0.076   11.434  3.866  0.132 
 CL7 #17    C1 #2       4.776   -0.073    0.014   -0.087  -10.177  4.017  0.136 
 CL7 #17    S1 #4       3.478    0.989    2.916   -1.927    9.416  4.240  0.266 
 CL7 #17    S2 #6       3.484    0.957    2.864   -1.907    9.401  4.240  0.266 
 CL7 #17    C3 #7       3.685   -0.076    0.401   -0.477  -13.151  4.017  0.136 
 CL7 #17    H2 #8       2.916    0.423    0.926   -0.503    0.000  3.713  0.053 
 CL7 #17    CL4 #13     4.469   -0.221    0.087   -0.308    4.635  4.089  0.276 
 C6 #18     C1 #2       3.805   -0.065    0.105   -0.170   28.665  3.938  0.068 
 C6 #18     S1 #4       4.529   -0.106    0.045   -0.151  -29.020  4.180  0.128 
 C6 #18     C2 #5       4.295   -0.055    0.022   -0.077   37.401  3.938  0.068 
 C6 #18     CL7 #17     4.666   -0.082    0.019   -0.102  -17.765  4.017  0.136 
 CL8 #19    O1 #1       3.161    0.524    1.498   -0.975   12.596  3.866  0.132 
 CL8 #19    C1 #2       4.367   -0.111    0.046   -0.157  -11.120  4.017  0.136 
 CL8 #19    S2 #6       3.462    1.085    3.070   -1.985    9.459  4.240  0.266 
 CL8 #19    H2 #8       3.723   -0.052    0.051   -0.103    0.000  3.713  0.053 
 CL8 #19    CL2 #11     4.987   -0.129    0.020   -0.150    5.545  4.089  0.276 
 CL9 #20    O1 #1       3.058    0.946    2.151   -1.206   13.012  3.866  0.132 
 CL9 #20    C1 #2       4.457   -0.102    0.035   -0.137  -10.898  4.017  0.136 
 CL9 #20    S1 #4       5.252   -0.114    0.016   -0.130    8.355  4.240  0.266 
 CL9 #20    S2 #6       4.469   -0.242    0.135   -0.377    7.352  4.240  0.266 
 CL9 #20    H2 #8       2.881    0.510    1.054   -0.545    0.000  3.713  0.053 
 CL9 #20    CL1 #10     4.910   -0.141    0.025   -0.166    5.631  4.089  0.276 
 CL9 #20    CL2 #11     5.207   -0.101    0.011   -0.112    5.312  4.089  0.276 
 CL10 #21   O1 #1       4.065   -0.121    0.069   -0.190    9.828  3.866  0.132 
 CL10 #21   C2 #5       4.840   -0.068    0.012   -0.080  -14.771  4.017  0.136 
 CL10 #21   S2 #6       3.398    1.533    3.771   -2.239    9.635  4.240  0.266 
 CL10 #21   H2 #8       2.916    0.423    0.927   -0.504    0.000  3.713  0.053 
 CL10 #21   CL7 #17     4.394   -0.236    0.109   -0.345    6.284  4.089  0.276 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GOJKIZ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          10
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    N1 #2        38    C2 #3        37    C3 #4        37
 C4 #5        37    C5 #6        37    S1 #7        15    C6 #8        64
 N2 #9        65    N3 #10       39    C7 #11       63    N4 #12       66
 N5 #13       45    O1 #14       32    O2 #15       32    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19       23    H5 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     N1 #2       NPYD   C2 #3       CB     C3 #4       CB  
 C4 #5       CB     C5 #6       CB     S1 #7       S      C6 #8       C5B 
 N2 #9       N5A    N3 #10      NPYL   C7 #11      C5A    N4 #12      N5B 
 N5 #13      NO2    O1 #14      O2N    O2 #15      O2N    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HPYL   H5 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.411    N1 #2     -0.620    C2 #3      0.160    C3 #4     -0.150
 C4 #5     -0.150    C5 #6      0.133    S1 #7     -0.157    C6 #8      0.571
 N2 #9     -0.707    N3 #10     0.300    C7 #11     0.037    N4 #12    -0.565
 N5 #13     0.907    O1 #14    -0.520    O2 #15    -0.520    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.270    H5 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    S1 #7      0.000    C6 #8      0.000
 N2 #9      0.000    N3 #10     0.000    C7 #11     0.000    N4 #12     0.000
 N5 #13     0.000    O1 #14     0.000    O2 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     19.84592
 
 Bond Stretching          1.30449
 Angle Bending            5.87510
 Out-of-Plane Bending     0.15571
 Stretch-Bend             0.62712
 Bond Torsion
     Rotatable Bonds      6.36299
     Ring Bonds           0.10595
     Total Torsion        6.46895
 Nonbonded
     vdW Repulsion       40.65978
     vdW Attraction     -22.11487
     Net vdW             18.54491
 Electrostatic          -13.13036
 
     RMS gradient =  9.00E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2         37   38     0      1.365    1.333    0.032     0.388     5.737
 C1 #1      C5 #6         37   37     0      1.392    1.374    0.018     0.124     5.573
 C1 #1      S1 #7         37   15     0      1.779    1.765    0.014     0.050     3.565
 N1 #2      C2 #3         38   37     0      1.353    1.333    0.020     0.156     5.737
 C2 #3      C3 #4         37   37     0      1.383    1.374    0.009     0.033     5.573
 C2 #3      H1 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #4      C4 #5         37   37     0      1.389    1.374    0.015     0.089     5.573
 C3 #4      H2 #17        37    5     0      1.085    1.084    0.001     0.000     5.306
 C4 #5      C5 #6         37   37     0      1.402    1.374    0.028     0.306     5.573
 C4 #5      H3 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #6      N5 #13        37   45     0      1.445    1.431    0.014     0.068     4.705
 S1 #7      C6 #8         15   64     0      1.741    1.747   -0.006     0.008     3.548
 C6 #8      N2 #9         64   65     0      1.337    1.335    0.002     0.003     8.258
 C6 #8      N4 #12        64   66     0      1.371    1.369    0.002     0.001     4.456
 N2 #9      N3 #10        65   39     0      1.341    1.339    0.002     0.002     5.513
 N3 #10     C7 #11        39   63     0      1.358    1.364   -0.006     0.016     6.301
 N3 #10     H4 #19        39   23     0      1.014    1.012    0.002     0.002     7.112
 C7 #11     N4 #12        63   66     0      1.312    1.313   -0.001     0.000     8.326
 C7 #11     H5 #20        63    5     0      1.081    1.080    0.001     0.000     5.531
 N5 #13     O1 #14        45   32     0      1.240    1.233    0.007     0.032     9.420
 N5 #13     O2 #15        45   32     0      1.238    1.233    0.005     0.016     9.420

      TOTAL BOND STRAIN ENERGY =     1.3045


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      C5    38   37   37    0     120.390    126.139     -5.749      0.449      0.596
 N1   C1 #1      S1    38   37   15    0     113.236    119.421     -6.185      0.898      1.027
 C5   C1 #1      S1    37   37   15    0     126.374    121.037      5.337      0.454      0.755
 C1   N1 #2      C2    37   38   37    0     118.617    115.406      3.211      0.240      1.085
 N1   C2 #3      C3    38   37   37    0     123.789    126.139     -2.350      0.073      0.596
 N1   C2 #3      H1    38   37    5    0     115.093    115.588     -0.495      0.004      0.693
 C3   C2 #3      H1    37   37    5    0     121.118    120.571      0.547      0.004      0.563
 C2   C3 #4      C4    37   37   37    0     117.980    119.977     -1.997      0.059      0.669
 C2   C3 #4      H2    37   37    5    0     120.755    120.571      0.184      0.000      0.563
 C4   C3 #4      H2    37   37    5    0     121.265    120.571      0.694      0.006      0.563
 C3   C4 #5      C5    37   37   37    0     118.953    119.977     -1.024      0.015      0.669
 C3   C4 #5      H3    37   37    5    0     119.978    120.571     -0.593      0.004      0.563
 C5   C4 #5      H3    37   37    5    0     121.069    120.571      0.498      0.003      0.563
 C1   C5 #6      C4    37   37   37    0     120.247    119.977      0.270      0.001      0.669
 C1   C5 #6      N5    37   37   45    0     122.002    112.337      9.665      2.127      1.114
 C4   C5 #6      N5    37   37   45    0     117.738    112.337      5.401      0.685      1.114
 C1   S1 #7      C6    37   15   64    0     101.813     99.423      2.390      0.158      1.286
 S1   C6 #8      N2    15   64   65    0     121.558    121.049      0.509      0.006      1.008
 S1   C6 #8      N4    15   64   66    0     123.848    121.826      2.022      0.087      0.990
 N2   C6 #8      N4    65   64   66    0     114.566    115.369     -0.803      0.015      1.055
 C6   N2 #9      N3    64   65   39    0     101.684    101.550      0.134      0.001      1.738
 N2   N3 #10     C7    65   39   63    0     111.157    112.087     -0.930      0.024      1.284
 N2   N3 #10     H4    65   39   23    0     119.451    118.352      1.099      0.020      0.752
 C7   N3 #10     H4    63   39   23    0     129.391    127.770      1.621      0.031      0.551
 N3   C7 #11     N4    39   63   66    0     109.435    110.865     -1.430      0.046      1.012
 N3   C7 #11     H5    39   63    5    0     123.540    121.127      2.413      0.077      0.617
 N4   C7 #11     H5    66   63    5    0     127.024    125.134      1.890      0.050      0.643
 C6   N4 #12     C7    64   66   63    0     103.158    103.779     -0.621      0.010      1.206
 C5   N5 #13     O1    37   45   32    0     117.144    117.857     -0.713      0.015      1.298
 C5   N5 #13     O2    37   45   32    0     117.744    117.857     -0.113      0.000      1.298
 O1   N5 #13     O2    32   45   32    0     124.965    128.036     -3.071      0.310      1.467

     TOTAL ANGLE STRAIN ENERGY =     5.8751


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      C5    38   37   37    0     120.390     -5.749      0.032      0.213     -0.466
 C5   C1 #1      N1    37   37   38    0     120.390     -5.749      0.018      0.110     -0.424
 N1   C1 #1      S1    38   37   15    0     113.236     -6.185      0.032     -0.147      0.300
 S1   C1 #1      N1    15   37   38    0     113.236     -6.185      0.014     -0.110      0.500
 C5   C1 #1      S1    37   37   15    0     126.374      5.337      0.018      0.062      0.259
 S1   C1 #1      C5    15   37   37    0     126.374      5.337      0.014      0.123      0.650
 C1   N1 #2      C2    37   38   37    0     118.617      3.211      0.032     -0.087     -0.342
 C2   N1 #2      C1    37   38   37    0     118.617      3.211      0.020     -0.055     -0.342
 N1   C2 #3      C3    38   37   37    0     123.789     -2.350      0.020      0.055     -0.466
 C3   C2 #3      N1    37   37   38    0     123.789     -2.350      0.009      0.023     -0.424
 N1   C2 #3      H1    38   37    5    0     115.093     -0.495      0.020     -0.010      0.389
 H1   C2 #3      N1     5   37   38    0     115.093     -0.495      0.003     -0.001      0.267
 C3   C2 #3      H1    37   37    5    0     121.118      0.547      0.009      0.003      0.250
 H1   C2 #3      C3     5   37   37    0     121.118      0.547      0.003      0.001      0.279
 C2   C3 #4      C4    37   37   37    0     117.980     -1.997      0.009      0.019     -0.411
 C4   C3 #4      C2    37   37   37    0     117.980     -1.997      0.015      0.031     -0.411
 C2   C3 #4      H2    37   37    5    0     120.755      0.184      0.009      0.001      0.250
 H2   C3 #4      C2     5   37   37    0     120.755      0.184      0.001      0.000      0.279
 C4   C3 #4      H2    37   37    5    0     121.265      0.694      0.015      0.007      0.250
 H2   C3 #4      C4     5   37   37    0     121.265      0.694      0.001      0.000      0.279
 C3   C4 #5      C5    37   37   37    0     118.953     -1.024      0.015      0.016     -0.411
 C5   C4 #5      C3    37   37   37    0     118.953     -1.024      0.028      0.030     -0.411
 C3   C4 #5      H3    37   37    5    0     119.978     -0.593      0.015     -0.006      0.250
 H3   C4 #5      C3     5   37   37    0     119.978     -0.593      0.004     -0.002      0.279
 C5   C4 #5      H3    37   37    5    0     121.069      0.498      0.028      0.009      0.250
 H3   C4 #5      C5     5   37   37    0     121.069      0.498      0.004      0.001      0.279
 C1   C5 #6      C4    37   37   37    0     120.247      0.270      0.018     -0.005     -0.411
 C4   C5 #6      C1    37   37   37    0     120.247      0.270      0.028     -0.008     -0.411
 C1   C5 #6      N5    37   37   45    0     122.002      9.665      0.018      0.130      0.300
 N5   C5 #6      C1    45   37   37    0     122.002      9.665      0.014      0.105      0.300
 C4   C5 #6      N5    37   37   45    0     117.738      5.401      0.028      0.116      0.300
 N5   C5 #6      C4    45   37   37    0     117.738      5.401      0.014      0.058      0.300
 C1   S1 #7      C6    37   15   64    0     101.813      2.390      0.014      0.025      0.300
 C6   S1 #7      C1    64   15   37    0     101.813      2.390     -0.006     -0.010      0.300
 S1   C6 #8      N2    15   64   65    0     121.558      0.509     -0.006     -0.004      0.500
 N2   C6 #8      S1    65   64   15    0     121.558      0.509      0.002      0.001      0.300
 S1   C6 #8      N4    15   64   66    0     123.848      2.022     -0.006     -0.014      0.500
 N4   C6 #8      S1    66   64   15    0     123.848      2.022      0.002      0.003      0.300
 N2   C6 #8      N4    65   64   66    0     114.566     -0.803      0.002     -0.002      0.406
 N4   C6 #8      N2    66   64   65    0     114.566     -0.803      0.002      0.000      0.066
 C6   N2 #9      N3    64   65   39    0     101.684      0.134      0.002      0.000      0.644
 N3   N2 #9      C6    39   65   64    0     101.684      0.134      0.002      0.000      0.528
 N2   N3 #10     C7    65   39   63    0     111.157     -0.930      0.002     -0.002      0.506
 C7   N3 #10     N2    63   39   65    0     111.157     -0.930     -0.006      0.010      0.741
 N2   N3 #10     H4    65   39   23    0     119.451      1.099      0.002      0.002      0.281
 H4   N3 #10     N2    23   39   65    0     119.451      1.099      0.002     -0.001     -0.122
 C7   N3 #10     H4    63   39   23    0     129.391      1.621     -0.006     -0.010      0.422
 H4   N3 #10     C7    23   39   63    0     129.391      1.621      0.002     -0.001     -0.131
 N3   C7 #11     N4    39   63   66    0     109.435     -1.430     -0.006      0.009      0.436
 N4   C7 #11     N3    66   63   39    0     109.435     -1.430     -0.001      0.002      0.525
 N3   C7 #11     H5    39   63    5    0     123.540      2.413     -0.006     -0.024      0.654
 H5   C7 #11     N3     5   63   39    0     123.540      2.413      0.001      0.000      0.009
 N4   C7 #11     H5    66   63    5    0     127.024      1.890     -0.001     -0.002      0.464
 H5   C7 #11     N4     5   63   66    0     127.024      1.890      0.001      0.000      0.110
 C6   N4 #12     C7    64   66   63    0     103.158     -0.621      0.002      0.001     -0.173
 C7   N4 #12     C6    63   66   64    0     103.158     -0.621     -0.001      0.000      0.213
 C5   N5 #13     O1    37   45   32    0     117.144     -0.713      0.014     -0.008      0.300
 O1   N5 #13     C5    32   45   37    0     117.144     -0.713      0.007     -0.004      0.300
 C5   N5 #13     O2    37   45   32    0     117.744     -0.113      0.014     -0.001      0.300
 O2   N5 #13     C5    32   45   37    0     117.744     -0.113      0.005      0.000      0.300
 O1   N5 #13     O2    32   45   32    0     124.965     -3.071      0.007     -0.016      0.300
 O2   N5 #13     O1    32   45   32    0     124.965     -3.071      0.005     -0.011      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6271


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C5   S1 #7         38 37 37 15         0.000       0.000      0.035
 N1   C1   S1   C5 #6         38 37 15 37         0.000       0.000      0.035
 C5   C1   S1   N1 #2         37 37 15 38         0.000       0.000      0.035
 N1   C2   C3   H1 #16        38 37 37  5        -0.091       0.000      0.046
 N1   C2   H1   C3 #4         38 37  5 37         0.084       0.000      0.046
 C3   C2   H1   N1 #2         37 37  5 38        -0.089       0.000      0.046
 C2   C3   C4   H2 #17        37 37 37  5         0.255       0.000      0.015
 C2   C3   H2   C4 #5         37 37  5 37        -0.263       0.000      0.015
 C4   C3   H2   C2 #3         37 37  5 37         0.264       0.000      0.015
 C3   C4   C5   H3 #18        37 37 37  5         0.249       0.000      0.015
 C3   C4   H3   C5 #6         37 37  5 37        -0.252       0.000      0.015
 C5   C4   H3   C3 #4         37 37  5 37         0.254       0.000      0.015
 C1   C5   C4   N5 #13        37 37 37 45        -1.147       0.001      0.035
 C1   C5   N5   C4 #5         37 37 45 37         1.168       0.001      0.035
 C4   C5   N5   C1 #1         37 37 45 37        -1.120       0.001      0.035
 S1   C6   N2   N4 #12        15 64 65 66         1.695       0.003      0.040
 S1   C6   N4   N2 #9         15 64 66 65        -1.739       0.003      0.040
 N2   C6   N4   S1 #7         65 64 66 15         1.588       0.002      0.040
 N2   N3   C7   H4 #19        65 39 63 23        -0.227       0.000      0.021
 N2   N3   H4   C7 #11        65 39 23 63         0.243       0.000      0.021
 C7   N3   H4   N2 #9         63 39 23 65        -0.274       0.000      0.021
 N3   C7   N4   H5 #20        39 63 66  5        -0.165       0.000      0.068
 N3   C7   H5   N4 #12        39 63  5 66         0.186       0.000      0.068
 N4   C7   H5   N3 #10        66 63  5 39        -0.195       0.000      0.068
 C5   N5   O1   O2 #15        37 45 32 32        -3.717       0.045      0.150
 C5   N5   O2   O1 #14        37 45 32 32         3.737       0.046      0.150
 O1   N5   O2   C5 #6         32 45 32 37        -4.036       0.054      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1557


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #2      C2 #3      C3       37  38  37  37     0      -0.508     0.001   0.000   7.000   0.000
 C1   N1 #2      C2 #3      H1       37  38  37   5     0     179.391     0.001   0.000   7.000   0.000
 C1   C5 #6      C4 #5      C3       37  37  37  37     0       0.835     0.001   0.000   7.000   0.000
 C1   C5 #6      C4 #5      H3       37  37  37   5     0    -179.456     0.001   0.000   7.000   0.000
 C1   C5 #6      N5 #13     O1       37  37  45  32     0     133.029     0.962   0.000   1.800   0.000
 C1   C5 #6      N5 #13     O2       37  37  45  32     0     -51.172     1.092   0.000   1.800   0.000
 C1   S1 #7      C6 #8      N2       37  15  64  65     0    -178.325     0.001   0.000   1.423   0.000
 C1   S1 #7      C6 #8      N4       37  15  64  66     0       3.716     0.006   0.000   1.423   0.000
 N1   C1 #1      C5 #6      C4       38  37  37  37     0      -1.845     0.007   0.000   7.000   0.000
 N1   C1 #1      C5 #6      N5       38  37  37  45     0     176.802     0.022   0.000   7.000   0.000
 N1   C1 #1      S1 #7      C6       38  37  15  64     0     114.146     1.082   0.000   1.300   0.000
 N1   C2 #3      C3 #4      C4       38  37  37  37     0      -0.473     0.000   0.000   7.000   0.000
 N1   C2 #3      C3 #4      H2       38  37  37   5     0     179.824     0.000   0.000   7.000   0.000
 C2   N1 #2      C1 #1      C5       37  38  37  37     0       1.660     0.006   0.000   7.000   0.000
 C2   N1 #2      C1 #1      S1       37  38  37  15     0    -178.380     0.006   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C5       37  37  37  37     0       0.293     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      H3       37  37  37   5     0    -179.420     0.001   0.000   7.000   0.000
 C3   C4 #5      C5 #6      N5       37  37  37  45     0    -177.869     0.010   0.000   7.000   0.000
 C4   C3 #4      C2 #3      H1       37  37  37   5     0     179.633     0.000   0.000   7.000   0.000
 C4   C5 #6      C1 #1      S1       37  37  37  15     0     178.201     0.007   0.000   7.000   0.000
 C4   C5 #6      N5 #13     O1       37  37  45  32     0     -48.291     1.003   0.000   1.800   0.000
 C4   C5 #6      N5 #13     O2       37  37  45  32     0     127.508     1.133   0.000   1.800   0.000
 C5   C1 #1      S1 #7      C6       37  37  15  64     0     -65.898     1.083   0.000   1.300   0.000
 C5   C4 #5      C3 #4      H2       37  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 S1   C1 #1      C5 #6      N5       15  37  37  45     0      -3.152     0.021   0.000   7.000   0.000
 S1   C6 #8      N2 #9      N3       15  64  65  39     0    -178.171     0.007   0.000   7.000   0.000
 S1   C6 #8      N4 #12     C7       15  64  66  63     0     178.104     0.008   0.000   7.000   0.000
 C6   N2 #9      N3 #10     C7       64  65  39  63     0       0.039     0.000   0.000   4.000   0.000
 C6   N2 #9      N3 #10     H4       64  65  39  23     0     179.778     0.000   0.000   4.000   0.000
 C6   N4 #12     C7 #11     N3       64  66  63  39     0       0.009     0.000   0.000   7.000   0.000
 C6   N4 #12     C7 #11     H5       64  66  63   5     0    -179.784     0.000   0.000   7.000   0.000
 N2   C6 #8      N4 #12     C7       65  64  66  63     0       0.016     0.000   0.000   7.000   0.000
 N2   N3 #10     C7 #11     N4       65  39  63  66     0      -0.032     0.000   0.000   4.000   0.000
 N2   N3 #10     C7 #11     H5       65  39  63   5     0     179.770     0.000   0.000   4.000   0.000
 N3   N2 #9      C6 #8      N4       39  65  64  66     0      -0.034     0.000   0.000   7.000   0.000
 N4   C7 #11     N3 #10     H4       66  63  39  23     0    -179.738     0.000   0.000   4.000   0.000
 N5   C5 #6      C4 #5      H3       45  37  37   5     0       1.841     0.007   0.000   7.000   0.000
 H1   C2 #3      C3 #4      H2        5  37  37   5     0      -0.069     0.000   0.000   7.000   0.000
 H2   C3 #4      C4 #5      H3        5  37  37   5     0       0.281     0.000   0.000   7.000   0.000
 H4   N3 #10     C7 #11     H5       23  39  63   5     0       0.064     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.4689


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.778    18.545    40.660   -22.115   -13.130     6.363

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      C1 #1       2.776    4.224    6.156   -1.932   -5.440  4.193  0.068 
 C4 #5      N1 #2       2.789    2.380    3.710   -1.331    8.158  3.995  0.065 
 C5 #6      C2 #3       2.717    5.168    7.382   -2.214    1.915  4.193  0.068 
 S1 #7      C2 #3       3.916   -0.068    0.414   -0.482   -1.573  4.286  0.134 
 S1 #7      C3 #4       4.548   -0.119    0.062   -0.181    1.695  4.286  0.134 
 S1 #7      C4 #5       4.115   -0.125    0.224   -0.349    1.404  4.286  0.134 
 C6 #8      N1 #2       3.657   -0.035    0.198   -0.233  -23.782  3.995  0.065 
 C6 #8      C2 #3       4.775   -0.045    0.012   -0.058    6.288  4.193  0.068 
 C6 #8      C4 #5       4.620   -0.053    0.019   -0.072   -6.090  4.193  0.068 
 C6 #8      C5 #6       3.372    0.368    0.927   -0.558    5.527  4.193  0.068 
 N2 #9      C1 #1       4.021   -0.068    0.076   -0.143  -17.793  4.055  0.068 
 N2 #9      C5 #6       4.669   -0.043    0.011   -0.054   -6.614  4.055  0.068 
 N3 #10     C1 #1       4.735   -0.043    0.010   -0.053    8.556  4.095  0.069 
 N3 #10     S1 #7       3.765   -0.025    0.517   -0.541   -3.061  4.198  0.133 
 C7 #11     C1 #1       4.235   -0.067    0.060   -0.127    1.164  4.193  0.068 
 C7 #11     C5 #6       4.397   -0.063    0.037   -0.099    0.362  4.193  0.068 
 C7 #11     S1 #7       3.793    0.016    0.609   -0.593   -0.370  4.286  0.134 
 N4 #12     C1 #1       2.933    1.133    2.003   -0.871  -19.420  3.955  0.063 
 N4 #12     N1 #2       3.829   -0.068    0.043   -0.111   30.005  3.680  0.072 
 N4 #12     C4 #5       4.155   -0.058    0.033   -0.091    6.696  3.955  0.063 
 N4 #12     C5 #6       3.143    0.418    0.977   -0.559   -7.818  3.955  0.063 
 N5 #13     N1 #2       3.726   -0.064    0.123   -0.188  -37.093  3.895  0.070 
 N5 #13     C2 #3       4.161   -0.069    0.060   -0.129   11.443  4.115  0.069 
 N5 #13     C3 #4       3.711   -0.020    0.251   -0.272   -9.009  4.115  0.069 
 N5 #13     S1 #7       3.220    1.630    3.168   -1.538  -10.810  4.215  0.134 
 N5 #13     C6 #8       3.415    0.201    0.666   -0.465   49.632  4.115  0.069 
 N5 #13     N2 #9       4.517   -0.048    0.013   -0.061  -46.612  3.962  0.072 
 N5 #13     C7 #11      4.201   -0.068    0.053   -0.121    2.586  4.115  0.069 
 N5 #13     N4 #12      3.170    0.235    0.717   -0.483  -52.871  3.850  0.068 
 O1 #14     C1 #1       3.456    0.031    0.341   -0.310  -15.201  3.955  0.064 
 O1 #14     C3 #4       4.179   -0.058    0.032   -0.090    6.125  3.955  0.064 
 O1 #14     C4 #5       2.834    1.755    2.864   -1.109    6.736  3.955  0.064 
 O1 #14     S1 #7       4.216   -0.115    0.077   -0.192    6.334  4.075  0.120 
 O1 #14     C6 #8       3.968   -0.064    0.062   -0.126  -24.538  3.955  0.064 
 O1 #14     C7 #11      4.119   -0.060    0.038   -0.099   -1.512  3.955  0.064 
 O1 #14     N4 #12      3.332   -0.045    0.210   -0.255   28.862  3.620  0.074 
 O2 #15     C1 #1       2.930    1.175    2.071   -0.897  -17.883  3.955  0.064 
 O2 #15     N1 #2       4.221   -0.048    0.012   -0.060   25.066  3.680  0.074 
 O2 #15     C4 #5       3.398    0.070    0.415   -0.345    5.633  3.955  0.064 
 O2 #15     S1 #7       3.148    1.243    2.523   -1.280    8.451  4.075  0.120 
 O2 #15     C6 #8       3.615   -0.033    0.199   -0.231  -26.906  3.955  0.064 
 O2 #15     N4 #12      3.785   -0.069    0.042   -0.111   25.457  3.620  0.074 
 H1 #16     C1 #1       3.294    0.017    0.140   -0.123    4.597  3.793  0.025 
 H1 #16     C4 #5       3.376    0.000    0.104   -0.105   -1.636  3.793  0.025 
 H1 #16     C5 #6       3.803   -0.025    0.024   -0.048    1.719  3.793  0.025 
 H2 #17     C1 #1       3.861   -0.024    0.020   -0.044    5.242  3.793  0.025 
 H2 #17     N1 #2       3.386   -0.032    0.040   -0.072   -6.740  3.450  0.032 
 H2 #17     C5 #6       3.401   -0.004    0.096   -0.100    1.440  3.793  0.025 
 H2 #17     H1 #16      2.500    0.044    0.177   -0.132    2.198  2.970  0.022 
 H3 #18     C1 #1       3.414   -0.006    0.091   -0.098    4.438  3.793  0.025 
 H3 #18     C2 #3       3.368    0.001    0.107   -0.107    1.749  3.793  0.025 
 H3 #18     N5 #13      2.659    0.657    1.099   -0.443   12.506  3.667  0.028 
 H3 #18     O1 #14      2.666    0.244    0.558   -0.314   -9.535  3.368  0.034 
 H3 #18     O2 #15      3.650   -0.029    0.012   -0.041   -7.000  3.368  0.034 
 H3 #18     H2 #17      2.496    0.046    0.180   -0.134    2.201  2.970  0.022 
 H4 #19     C6 #8       3.043   -0.004    0.126   -0.130   12.413  3.403  0.031 
 H5 #20     C6 #8       3.163    0.064    0.224   -0.160    6.639  3.793  0.025 
 H5 #20     N2 #9       3.252   -0.015    0.093   -0.108   -7.995  3.563  0.030 
 H5 #20     H4 #19      2.601   -0.016    0.051   -0.067    3.804  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: GUANCH01

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    N1 #2        10    N2 #3         9    N3 #4        81
 N4 #5        81    N5 #6        40    C1 #7         3    C2 #8        78
 C3 #9        78    C4 #10        3    C5 #11       80    H3 #12       28
 H4 #13       36    H5 #14        5    H6 #15       36    H7 #16       28
 H8 #17       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   N1 #2       NC=O   N2 #3       N=C    N3 #4       NIM+
 N4 #5       NIM+   N5 #6       NC=N   C1 #7       CGD    C2 #8       C5  
 C3 #9       C5     C4 #10      C=ON   C5 #11      CIM+   H3 #12      HNCO
 H4 #13      HIM+   H5 #14      HC     H6 #15      HIM+   H7 #16      HNCN
 H8 #17      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    N1 #2     -0.490    N2 #3     -0.588    N3 #4     -0.700
 N4 #5     -0.700    N5 #6     -0.850    C1 #7      0.560    C2 #8      0.488
 C3 #9      0.277    C4 #10     0.703    C5 #11     0.650    H3 #12     0.370
 H4 #13     0.450    H5 #14     0.150    H6 #15     0.450    H7 #16     0.400
 H8 #17     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.500
 N4 #5      0.500    N5 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -102.11644
 
 Bond Stretching          0.62825
 Angle Bending            7.25898
 Out-of-Plane Bending    -0.55346
 Stretch-Bend            -0.26253
 Bond Torsion
     Rotatable Bonds      3.18956
     Ring Bonds           1.04218
     Total Torsion        4.23174
 Nonbonded
     vdW Repulsion       20.67794
     vdW Attraction     -10.30142
     Net vdW             10.37652
 Electrostatic         -123.79594
 
     RMS gradient =  1.92E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C4 #10         7    3     0      1.226    1.222    0.004     0.015    12.950
 N1 #2      C1 #7         10    3     0      1.382    1.369    0.013     0.070     5.829
 N1 #2      C4 #10        10    3     0      1.388    1.369    0.019     0.150     5.829
 N1 #2      H3 #12        10   28     0      1.012    1.015   -0.003     0.006     6.663
 N2 #3      C1 #7          9    3     0      1.304    1.290    0.014     0.133    10.077
 N2 #3      C2 #8          9   78     1      1.348    1.351   -0.003     0.005     6.644
 N3 #4      C3 #9         81   78     0      1.386    1.381    0.005     0.009     5.046
 N3 #4      C5 #11        81   80     0      1.336    1.335    0.001     0.001     8.237
 N3 #4      H4 #13        81   36     0      1.019    1.016    0.003     0.005     6.980
 N4 #5      C2 #8         81   78     0      1.372    1.381   -0.009     0.027     5.046
 N4 #5      C5 #11        81   80     0      1.335    1.335    0.000     0.000     8.237
 N4 #5      H6 #15        81   36     0      1.016    1.016    0.000     0.000     6.980
 N5 #6      C1 #7         40    3     0      1.352    1.370   -0.018     0.140     6.110
 N5 #6      H7 #16        40   28     0      1.013    1.018   -0.005     0.010     6.576
 N5 #6      H8 #17        40   28     0      1.017    1.018   -0.001     0.000     6.576
 C2 #8      C3 #9         78   78     0      1.371    1.374   -0.003     0.004     5.573
 C3 #9      C4 #10        78    3     1      1.421    1.413    0.008     0.028     5.705
 C5 #11     H5 #14        80    5     0      1.084    1.076    0.008     0.025     5.633

      TOTAL BOND STRAIN ENERGY =     0.6283


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C4     3   10    3    0     125.898    120.274      5.624      0.472      0.709
 C1   N1 #2      H3     3   10   28    0     118.979    120.277     -1.298      0.021      0.575
 C4   N1 #2      H3     3   10   28    0     115.019    120.277     -5.258      0.361      0.575
 C1   N2 #3      C2     3    9   78    1     112.173    106.641      5.532      0.853      1.323
 C3   N3 #4      C5    78   81   80    0     109.486    110.556     -1.070      0.024      0.957
 C3   N3 #4      H4    78   81   36    0     124.324    124.658     -0.334      0.001      0.578
 C5   N3 #4      H4    80   81   36    0     126.189    124.787      1.402      0.025      0.575
 C2   N4 #5      C5    78   81   80    0     111.037    110.556      0.481      0.005      0.957
 C2   N4 #5      H6    78   81   36    0     122.925    124.658     -1.733      0.038      0.578
 C5   N4 #5      H6    80   81   36    0     126.036    124.787      1.249      0.019      0.575
 C1   N5 #6      H7     3   40   28    0     120.004    114.808      5.196      0.399      0.700
 C1   N5 #6      H8     3   40   28    0     115.193    114.808      0.385      0.002      0.700
 H7   N5 #6      H8    28   40   28    0     112.884    109.160      3.724      0.166      0.560
 N1   C1 #7      N2    10    3    9    0     123.951    120.697      3.254      0.251      1.105
 N1   C1 #7      N5    10    3   40    0     115.948    119.697     -3.749      0.346      1.093
 N2   C1 #7      N5     9    3   40    0     120.101    128.078     -7.977      1.243      0.844
 N2   C2 #8      N4     9   78   81    1     126.476    125.857      0.619      0.008      0.991
 N2   C2 #8      C3     9   78   78    1     127.853    129.501     -1.648      0.052      0.863
 N4   C2 #8      C3    81   78   78    0     105.670    105.130      0.540      0.008      1.302
 N3   C3 #9      C2    81   78   78    0     106.926    105.130      1.796      0.091      1.302
 N3   C3 #9      C4    81   78    3    1     132.528    123.748      8.780      1.462      0.922
 C2   C3 #9      C4    78   78    3    1     120.545    125.468     -4.923      0.454      0.827
 O1   C4 #10     N1     7    3   10    0     121.655    127.152     -5.497      0.624      0.907
 O1   C4 #10     C3     7    3   78    1     128.776    132.047     -3.271      0.229      0.955
 N1   C4 #10     C3    10    3   78    1     109.569    109.543      0.026      0.000      1.182
 N3   C5 #11     N4    81   80   81    0     106.881    108.609     -1.728      0.080      1.205
 N3   C5 #11     H5    81   80    5    0     126.560    125.682      0.878      0.011      0.651
 N4   C5 #11     H5    81   80    5    0     126.559    125.682      0.877      0.011      0.651

     TOTAL ANGLE STRAIN ENERGY =     7.2590


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #2      C4     3   10    3    0     125.898      5.624      0.013     -0.040     -0.219
 C4   N1 #2      C1     3   10    3    0     125.898      5.624      0.019     -0.060     -0.219
 C1   N1 #2      H3     3   10   28    0     118.979     -1.298      0.013     -0.006      0.137
 H3   N1 #2      C1    28   10    3    0     118.979     -1.298     -0.003      0.001      0.066
 C4   N1 #2      H3     3   10   28    0     115.019     -5.258      0.019     -0.035      0.137
 H3   N1 #2      C4    28   10    3    0     115.019     -5.258     -0.003      0.003      0.066
 C1   N2 #3      C2     3    9   78    2     112.173      5.532      0.014      0.057      0.300
 C2   N2 #3      C1    78    9    3    2     112.173      5.532     -0.003     -0.014      0.300
 C3   N3 #4      C5    78   81   80    0     109.486     -1.070      0.005     -0.005      0.366
 C5   N3 #4      C3    80   81   78    0     109.486     -1.070      0.001     -0.001      0.419
 C3   N3 #4      H4    78   81   36    0     124.324     -0.334      0.005     -0.002      0.368
 H4   N3 #4      C3    36   81   78    0     124.324     -0.334      0.003      0.000      0.021
 C5   N3 #4      H4    80   81   36    0     126.189      1.402      0.001      0.001      0.422
 H4   N3 #4      C5    36   81   80    0     126.189      1.402      0.003      0.000      0.018
 C2   N4 #5      C5    78   81   80    0     111.037      0.481     -0.009     -0.004      0.366
 C5   N4 #5      C2    80   81   78    0     111.037      0.481      0.000      0.000      0.419
 C2   N4 #5      H6    78   81   36    0     122.925     -1.733     -0.009      0.014      0.368
 H6   N4 #5      C2    36   81   78    0     122.925     -1.733      0.000      0.000      0.021
 C5   N4 #5      H6    80   81   36    0     126.036      1.249      0.000     -0.001      0.422
 H6   N4 #5      C5    36   81   80    0     126.036      1.249      0.000      0.000      0.018
 C1   N5 #6      H7     3   40   28    0     120.004      5.196     -0.018     -0.052      0.228
 H7   N5 #6      C1    28   40    3    0     120.004      5.196     -0.005     -0.006      0.104
 C1   N5 #6      H8     3   40   28    0     115.193      0.385     -0.018     -0.004      0.228
 H8   N5 #6      C1    28   40    3    0     115.193      0.385     -0.001      0.000      0.104
 H7   N5 #6      H8    28   40   28    0     112.884      3.724     -0.005     -0.004      0.094
 H8   N5 #6      H7    28   40   28    0     112.884      3.724     -0.001     -0.001      0.094
 N1   C1 #7      N2    10    3    9    0     123.951      3.254      0.013      0.032      0.300
 N2   C1 #7      N1     9    3   10    0     123.951      3.254      0.014      0.034      0.300
 N1   C1 #7      N5    10    3   40    0     115.948     -3.749      0.013     -0.037      0.300
 N5   C1 #7      N1    40    3   10    0     115.948     -3.749     -0.018      0.050      0.300
 N2   C1 #7      N5     9    3   40    0     120.101     -7.977      0.014     -0.187      0.680
 N5   C1 #7      N2    40    3    9    0     120.101     -7.977     -0.018      0.091      0.260
 N2   C2 #8      N4     9   78   81    1     126.476      0.619     -0.003     -0.002      0.300
 N4   C2 #8      N2    81   78    9    1     126.476      0.619     -0.009     -0.004      0.300
 N2   C2 #8      C3     9   78   78    1     127.853     -1.648     -0.003      0.004      0.300
 C3   C2 #8      N2    78   78    9    1     127.853     -1.648     -0.003      0.004      0.300
 N4   C2 #8      C3    81   78   78    0     105.670      0.540     -0.009     -0.004      0.314
 C3   C2 #8      N4    78   78   81    0     105.670      0.540     -0.003      0.002     -0.398
 N3   C3 #9      C2    81   78   78    0     106.926      1.796      0.005      0.007      0.314
 C2   C3 #9      N3    78   78   81    0     106.926      1.796     -0.003      0.006     -0.398
 N3   C3 #9      C4    81   78    3    1     132.528      8.780      0.005      0.034      0.300
 C4   C3 #9      N3     3   78   81    1     132.528      8.780      0.008      0.055      0.300
 C2   C3 #9      C4    78   78    3    1     120.545     -4.923     -0.003      0.012      0.300
 C4   C3 #9      C2     3   78   78    1     120.545     -4.923      0.008     -0.031      0.300
 O1   C4 #10     N1     7    3   10    0     121.655     -5.497      0.004     -0.043      0.771
 N1   C4 #10     O1    10    3    7    0     121.655     -5.497      0.019     -0.094      0.353
 O1   C4 #10     C3     7    3   78    2     128.776     -3.271      0.004     -0.010      0.300
 C3   C4 #10     O1    78    3    7    2     128.776     -3.271      0.008     -0.021      0.300
 N1   C4 #10     C3    10    3   78    2     109.569      0.026      0.019      0.000      0.300
 C3   C4 #10     N1    78    3   10    2     109.569      0.026      0.008      0.000      0.300
 N3   C5 #11     N4    81   80   81    0     106.881     -1.728      0.001     -0.003      0.732
 N4   C5 #11     N3    81   80   81    0     106.881     -1.728      0.000      0.002      0.732
 N3   C5 #11     H5    81   80    5    0     126.560      0.878      0.001      0.002      0.691
 H5   C5 #11     N3     5   80   81    0     126.560      0.878      0.008     -0.002     -0.101
 N4   C5 #11     H5    81   80    5    0     126.559      0.877      0.000     -0.001      0.691
 H5   C5 #11     N4     5   80   81    0     126.559      0.877      0.008     -0.002     -0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2625


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H3 #12         3 10  3 28         3.423      -0.008     -0.030
 C1   N1   H3   C4 #10         3 10 28  3        -3.169      -0.007     -0.030
 C4   N1   H3   C1 #7          3 10 28  3         3.059      -0.006     -0.030
 C3   N3   C5   H4 #13        78 81 80 36         0.269       0.000      0.016
 C3   N3   H4   C5 #11        78 81 36 80        -0.307       0.000      0.016
 C5   N3   H4   C3 #9         80 81 36 78         0.314       0.000      0.016
 C2   N4   C5   H6 #15        78 81 80 36        -0.355       0.000      0.016
 C2   N4   H6   C5 #11        78 81 36 80         0.395       0.000      0.016
 C5   N4   H6   C2 #8         80 81 36 78        -0.410       0.000      0.016
 C1   N5   H7   H8 #17         3 40 28 28       -35.426      -0.193     -0.007
 C1   N5   H8   H7 #16         3 40 28 28        33.693      -0.174     -0.007
 H7   N5   H8   C1 #7         28 40 28  3       -33.015      -0.167     -0.007
 N1   C1   N2   N5 #6         10  3  9 40        -0.192       0.000      0.130
 N1   C1   N5   N2 #3         10  3 40  9         0.177       0.000      0.130
 N2   C1   N5   N1 #2          9  3 40 10        -0.184       0.000      0.130
 N2   C2   N4   C3 #9          9 78 81 78         0.210       0.000      0.045
 N2   C2   C3   N4 #5          9 78 78 81        -0.214       0.000      0.045
 N4   C2   C3   N2 #3         81 78 78  9         0.175       0.000      0.045
 N3   C3   C2   C4 #10        81 78 78  3        -0.242       0.000      0.045
 N3   C3   C4   C2 #8         81 78  3 78         0.315       0.000      0.045
 C2   C3   C4   N3 #4         78 78  3 81        -0.269       0.000      0.045
 O1   C4   N1   C3 #9          7  3 10 78         0.147       0.000      0.116
 O1   C4   C3   N1 #2          7  3 78 10        -0.161       0.000      0.116
 N1   C4   C3   O1 #1         10  3 78  7         0.133       0.000      0.116
 N3   C5   N4   H5 #14        81 80 81  5         0.000       0.000      0.057
 N3   C5   H5   N4 #5         81 80  5 81         0.000       0.000      0.057
 N4   C5   H5   N3 #4         81 80  5 81         0.000       0.000      0.057

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5535


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C4 #10     N1 #2      C1        7   3  10   3     0    -178.651     0.000   0.776  -0.585  -0.145
 O1   C4 #10     N1 #2      H3        7   3  10  28     0      -2.429     0.991   1.435   4.975  -0.454
 O1   C4 #10     C3 #9      N3        7   3  78  81     1      -0.395     0.000   0.000   2.500   0.000
 O1   C4 #10     C3 #9      C2        7   3  78  78     1     179.240     0.000   0.000   2.500   0.000
 N1   C1 #7      N2 #3      C2       10   3   9  78     0       0.527     0.001   0.000  16.000   0.000
 N1   C1 #7      N5 #6      H7       10   3  40  28     0      28.396     0.882   0.000   3.900   0.000
 N1   C1 #7      N5 #6      H8       10   3  40  28     0     168.561     0.153   0.000   3.900   0.000
 N1   C4 #10     C3 #9      N3       10   3  78  81     1     179.776     0.000   0.000   2.500   0.000
 N1   C4 #10     C3 #9      C2       10   3  78  78     1      -0.590     0.000   0.000   2.500   0.000
 N2   C1 #7      N1 #2      C4        9   3  10   3     0      -1.279     0.003   0.000   6.000   0.000
 N2   C1 #7      N1 #2      H3        9   3  10  28     0    -177.365     0.013   0.000   6.000   0.000
 N2   C1 #7      N5 #6      H7        9   3  40  28     0    -151.809     0.875   1.496   4.369  -0.417
 N2   C1 #7      N5 #6      H8        9   3  40  28     0     -11.644     1.279   1.496   4.369  -0.417
 N2   C2 #8      N4 #5      C5        9  78  81  80     0    -179.643     0.000   0.000   4.000   0.000
 N2   C2 #8      N4 #5      H6        9  78  81  36     0      -0.066     0.000   0.000   4.000   0.000
 N2   C2 #8      C3 #9      N3        9  78  78  81     0     179.740     0.000   0.000   7.000   0.000
 N2   C2 #8      C3 #9      C4        9  78  78   3     0       0.022     0.000   0.000   7.000   0.000
 N3   C3 #9      C2 #8      N4       81  78  78  81     0      -0.038     0.000   0.000   7.000   0.000
 N3   C5 #11     N4 #5      C2       81  80  81  78     0      -0.186     0.000   0.000   4.000   0.000
 N3   C5 #11     N4 #5      H6       81  80  81  36     0    -179.747     0.000   0.000   4.000   0.000
 N4   C2 #8      N2 #3      C1       81  78   9   3     1     179.784     0.000   0.000   1.800   0.000
 N4   C2 #8      C3 #9      C4       81  78  78   3     0    -179.756     0.000   0.000   7.000   0.000
 N4   C5 #11     N3 #4      C3       81  80  81  78     0       0.158     0.000   0.000   4.000   0.000
 N4   C5 #11     N3 #4      H4       81  80  81  36     0     179.825     0.000   0.000   4.000   0.000
 N5   C1 #7      N1 #2      C4       40   3  10   3     0     178.508     0.004   0.000   6.000   0.000
 N5   C1 #7      N1 #2      H3       40   3  10  28     0       2.421     0.011   0.000   6.000   0.000
 N5   C1 #7      N2 #3      C2       40   3   9  78     0    -179.251     0.003   0.000  16.000   0.000
 C1   N1 #2      C4 #10     C3        3  10   3  78     2       1.192     0.003   0.000   6.000   0.000
 C1   N2 #3      C2 #8      C3        3   9  78  78     1       0.050     0.000   0.000   1.800   0.000
 C2   N4 #5      C5 #11     H5       78  81  80   5     0     179.783     0.000   0.000   4.000   0.000
 C2   C3 #9      N3 #4      C5       78  78  81  80     0      -0.074     0.000   0.000   4.000   0.000
 C2   C3 #9      N3 #4      H4       78  78  81  36     0    -179.749     0.000   0.000   4.000   0.000
 C3   N3 #4      C5 #11     H5       78  81  80   5     0    -179.811     0.000   0.000   4.000   0.000
 C3   C2 #8      N4 #5      C5       78  78  81  80     0       0.139     0.000   0.000   4.000   0.000
 C3   C2 #8      N4 #5      H6       78  78  81  36     0     179.716     0.000   0.000   4.000   0.000
 C3   C4 #10     N1 #2      H3       78   3  10  28     2     177.415     0.012   0.000   6.000   0.000
 C4   C3 #9      N3 #4      C5        3  78  81  80     0     179.597     0.000   0.000   4.000   0.000
 C4   C3 #9      N3 #4      H4        3  78  81  36     0      -0.078     0.000   0.000   4.000   0.000
 H4   N3 #4      C5 #11     H5       36  81  80   5     0      -0.144     0.000   0.000   4.000   0.000
 H5   C5 #11     N4 #5      H6        5  80  81  36     0       0.222     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.2317


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -110.230    10.377    20.678   -10.301  -123.796     3.190

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      O1 #1       4.147   -0.049    0.014   -0.063   26.517  3.655  0.072 
 N3 #4      O1 #1       3.127    0.044    0.404   -0.360   31.280  3.592  0.073 
 N3 #4      N1 #2       3.660   -0.068    0.111   -0.179   23.023  3.791  0.071 
 N3 #4      N2 #3       3.533   -0.061    0.146   -0.207   28.612  3.736  0.072 
 N4 #5      N1 #2       3.939   -0.067    0.043   -0.111   28.555  3.791  0.071 
 C1 #7      O1 #1       3.572   -0.056    0.133   -0.189  -21.951  3.776  0.066 
 C1 #7      N3 #4       4.024   -0.063    0.038   -0.101  -31.954  3.846  0.068 
 C1 #7      N4 #5       3.520   -0.036    0.205   -0.241  -27.344  3.846  0.068 
 C2 #8      O1 #1       3.591   -0.034    0.180   -0.214  -19.029  3.916  0.061 
 C2 #8      N1 #2       2.586    5.972    8.422   -2.450  -22.591  4.055  0.068 
 C2 #8      N5 #6       3.471    0.084    0.457   -0.373  -29.337  4.055  0.068 
 C3 #9      N5 #6       4.032   -0.068    0.073   -0.141  -19.152  4.055  0.068 
 C3 #9      C1 #7       2.684    4.589    6.623   -2.034   14.131  4.095  0.067 
 C4 #10     N2 #3       2.925    1.048    1.926   -0.878  -34.610  3.892  0.069 
 C4 #10     N4 #5       3.543   -0.042    0.190   -0.231  -34.114  3.846  0.068 
 C4 #10     N5 #6       3.640   -0.046    0.187   -0.233  -40.330  3.938  0.070 
 C5 #11     N1 #2       4.437   -0.046    0.013   -0.059  -23.570  3.890  0.070 
 C5 #11     N2 #3       3.530   -0.041    0.201   -0.241  -26.587  3.841  0.070 
 C5 #11     C1 #7       4.400   -0.049    0.016   -0.065   27.160  3.938  0.068 
 C5 #11     C4 #10      3.622   -0.040    0.193   -0.233   30.991  3.938  0.068 
 H3 #12     O1 #1       2.463   -0.019    0.017   -0.036  -20.900  2.443  0.019 
 H3 #12     N5 #6       2.486   -0.016    0.031   -0.047  -30.880  2.602  0.017 
 H3 #12     C2 #8       3.596   -0.028    0.015   -0.044   16.444  3.403  0.031 
 H3 #12     C3 #9       3.216   -0.027    0.064   -0.091    7.816  3.403  0.031 
 H4 #13     N4 #5       3.133   -0.036    0.038   -0.074  -24.648  3.146  0.036 
 H4 #13     C2 #8       3.195   -0.025    0.070   -0.095   16.857  3.403  0.031 
 H4 #13     C4 #10      2.929    0.001    0.144   -0.142   26.450  3.299  0.033 
 H5 #14     C2 #8       3.278    0.021    0.148   -0.127    5.478  3.793  0.025 
 H5 #14     C3 #9       3.273    0.022    0.151   -0.128    3.114  3.793  0.025 
 H5 #14     H4 #13      2.584   -0.014    0.056   -0.070    6.383  2.792  0.021 
 H6 #15     N3 #4       3.129   -0.036    0.039   -0.075  -24.677  3.146  0.036 
 H6 #15     C3 #9       3.160   -0.022    0.080   -0.102    9.671  3.403  0.031 
 H6 #15     H5 #14      2.578   -0.014    0.057   -0.071    6.397  2.792  0.021 
 H7 #16     N1 #2       2.543   -0.017    0.023   -0.040  -18.825  2.602  0.017 
 H7 #16     H3 #12      2.332   -0.002    0.089   -0.091   20.630  2.614  0.022 
 H8 #17     N2 #3       2.457   -0.016    0.030   -0.046  -23.367  2.561  0.018 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: HYTPRD01

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          10
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    C1 #2         3    C2 #3        37    C3 #4        37
 O1 #5         6    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    N1 #10       10    C8 #11        1    C9 #12        1
 C10 #13       1    C11 #14       1    C12 #15       1    H1 #16       29
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H81 #21       5    H82 #22       5    H91 #23       5    H92 #24       5
 H101 #25      5    H102 #26      5    H111 #27      5    H112 #28      5
 H121 #29      5    H122 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    C1 #2       C=SN   C2 #3       CB     C3 #4       CB  
 O1 #5       OC=C   C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     N1 #10      NC=S   C8 #11      CR     C9 #12      CR  
 C10 #13     CR     C11 #14     CR     C12 #15     CR     H1 #16      HOCC
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H81 #21     HC     H82 #22     HC     H91 #23     HC     H92 #24     HC  
 H101 #25    HC     H102 #26    HC     H111 #27    HC     H112 #28    HC  
 H121 #29    HC     H122 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    C1 #2      0.354    C2 #3      0.086    C3 #4      0.083
 O1 #5     -0.532    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.150    N1 #10    -0.660    C8 #11     0.300    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.300    H1 #16     0.450
 H4 #17     0.150    H5 #18     0.150    H6 #19     0.150    H7 #20     0.150
 H81 #21    0.000    H82 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H111 #27   0.000    H112 #28   0.000
 H121 #29   0.000    H122 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 O1 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N1 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H81 #21    0.000    H82 #22    0.000    H91 #23    0.000    H92 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H111 #27   0.000    H112 #28   0.000
 H121 #29   0.000    H122 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.66664
 
 Bond Stretching          3.79908
 Angle Bending            5.24375
 Out-of-Plane Bending    -0.11860
 Stretch-Bend             0.66419
 Bond Torsion
     Rotatable Bonds     10.56874
     Ring Bonds          -9.43514
     Total Torsion        1.13361
 Nonbonded
     vdW Repulsion       69.31429
     vdW Attraction     -37.34905
     Net vdW             31.96524
 Electrostatic           -1.02064
 
     RMS gradient =  2.39E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         16    3     0      1.692    1.665    0.027     0.237     4.735
 C1 #2      C2 #3          3   37     1      1.487    1.457    0.030     0.282     4.488
 C1 #2      N1 #10         3   10     0      1.410    1.369    0.041     0.648     5.829
 C2 #3      C3 #4         37   37     0      1.400    1.374    0.026     0.251     5.573
 C2 #3      C7 #9         37   37     0      1.402    1.374    0.028     0.290     5.573
 C3 #4      O1 #5         37    6     0      1.366    1.376   -0.010     0.042     5.614
 C3 #4      C4 #6         37   37     0      1.395    1.374    0.021     0.166     5.573
 O1 #5      H1 #16         6   29     0      0.971    0.973   -0.002     0.003     7.839
 C4 #6      C5 #7         37   37     0      1.398    1.374    0.024     0.216     5.573
 C4 #6      H4 #17        37    5     0      1.086    1.084    0.002     0.001     5.306
 C5 #7      C6 #8         37   37     0      1.396    1.374    0.022     0.189     5.573
 C5 #7      H5 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #8      C7 #9         37   37     0      1.395    1.374    0.021     0.167     5.573
 C6 #8      H6 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #9      H7 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 N1 #10     C8 #11        10    1     0      1.470    1.436    0.034     0.370     4.664
 N1 #10     C12 #15       10    1     0      1.470    1.436    0.034     0.359     4.664
 C8 #11     C9 #12         1    1     0      1.528    1.508    0.020     0.121     4.258
 C8 #11     H81 #21        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C8 #11     H82 #22        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #12     C10 #13        1    1     0      1.530    1.508    0.022     0.143     4.258
 C9 #12     H91 #23        1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #12     H92 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #13    C11 #14        1    1     0      1.530    1.508    0.022     0.142     4.258
 C10 #13    H101 #25       1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #13    H102 #26       1    5     0      1.097    1.093    0.004     0.006     4.766
 C11 #14    C12 #15        1    1     0      1.529    1.508    0.021     0.125     4.258
 C11 #14    H111 #27       1    5     0      1.097    1.093    0.004     0.004     4.766
 C11 #14    H112 #28       1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #15    H121 #29       1    5     0      1.091    1.093   -0.002     0.001     4.766
 C12 #15    H122 #30       1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     3.7991


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C1 #2      C2    16    3   37    1     117.570    121.415     -3.845      0.311      0.934
 S1   C1 #2      N1    16    3   10    0     125.178    123.150      2.028      0.089      1.005
 C2   C1 #2      N1    37    3   10    1     117.191    112.495      4.696      0.515      1.101
 C1   C2 #3      C3     3   37   37    1     121.516    114.475      7.041      0.825      0.798
 C1   C2 #3      C7     3   37   37    1     118.305    114.475      3.830      0.250      0.798
 C3   C2 #3      C7    37   37   37    0     120.176    119.977      0.199      0.001      0.669
 C2   C3 #4      O1    37   37    6    0     120.166    116.495      3.671      0.279      0.968
 C2   C3 #4      C4    37   37   37    0     119.931    119.977     -0.046      0.000      0.669
 O1   C3 #4      C4     6   37   37    0     119.899    116.495      3.404      0.240      0.968
 C3   O1 #5      H1    37    6   29    0     109.172    105.409      3.763      0.219      0.726
 C3   C4 #6      C5    37   37   37    0     119.795    119.977     -0.182      0.000      0.669
 C3   C4 #6      H4    37   37    5    0     121.147    120.571      0.576      0.004      0.563
 C5   C4 #6      H4    37   37    5    0     119.057    120.571     -1.514      0.029      0.563
 C4   C5 #7      C6    37   37   37    0     120.386    119.977      0.409      0.002      0.669
 C4   C5 #7      H5    37   37    5    0     119.867    120.571     -0.704      0.006      0.563
 C6   C5 #7      H5    37   37    5    0     119.747    120.571     -0.824      0.008      0.563
 C5   C6 #8      C7    37   37   37    0     119.974    119.977     -0.003      0.000      0.669
 C5   C6 #8      H6    37   37    5    0     120.070    120.571     -0.501      0.003      0.563
 C7   C6 #8      H6    37   37    5    0     119.955    120.571     -0.616      0.005      0.563
 C2   C7 #9      C6    37   37   37    0     119.738    119.977     -0.239      0.001      0.669
 C2   C7 #9      H7    37   37    5    0     120.188    120.571     -0.383      0.002      0.563
 C6   C7 #9      H7    37   37    5    0     120.073    120.571     -0.498      0.003      0.563
 C1   N1 #10     C8     3   10    1    0     122.912    119.600      3.312      0.193      0.821
 C1   N1 #10     C12    3   10    1    0     123.179    119.600      3.579      0.225      0.821
 C8   N1 #10     C12    1   10    1    0     112.592    117.909     -5.317      0.718      1.117
 N1   C8 #11     C9    10    1    1    0     110.032    109.960      0.072      0.000      1.050
 N1   C8 #11     H81   10    1    5    0     112.635    107.646      4.989      0.390      0.740
 N1   C8 #11     H82   10    1    5    0     107.384    107.646     -0.262      0.001      0.740
 C9   C8 #11     H81    1    1    5    0     109.790    110.549     -0.759      0.008      0.636
 C9   C8 #11     H82    1    1    5    0     110.243    110.549     -0.306      0.001      0.636
 H81  C8 #11     H82    5    1    5    0     106.670    108.836     -2.166      0.054      0.516
 C8   C9 #12     C10    1    1    1    0     110.974    109.608      1.366      0.034      0.851
 C8   C9 #12     H91    1    1    5    0     109.573    110.549     -0.976      0.013      0.636
 C8   C9 #12     H92    1    1    5    0     109.944    110.549     -0.605      0.005      0.636
 C10  C9 #12     H91    1    1    5    0     109.159    110.549     -1.390      0.027      0.636
 C10  C9 #12     H92    1    1    5    0     109.770    110.549     -0.779      0.009      0.636
 H91  C9 #12     H92    5    1    5    0     107.344    108.836     -1.492      0.025      0.516
 C9   C10 #13    C11    1    1    1    0     111.420    109.608      1.812      0.060      0.851
 C9   C10 #13    H101   1    1    5    0     109.887    110.549     -0.662      0.006      0.636
 C9   C10 #13    H102   1    1    5    0     109.266    110.549     -1.283      0.023      0.636
 C11  C10 #13    H101   1    1    5    0     109.881    110.549     -0.668      0.006      0.636
 C11  C10 #13    H102   1    1    5    0     109.257    110.549     -1.292      0.023      0.636
 H101 C10 #13    H102   5    1    5    0     107.023    108.836     -1.813      0.038      0.516
 C10  C11 #14    C12    1    1    1    0     111.165    109.608      1.557      0.045      0.851
 C10  C11 #14    H111   1    1    5    0     109.032    110.549     -1.517      0.032      0.636
 C10  C11 #14    H112   1    1    5    0     109.779    110.549     -0.770      0.008      0.636
 C12  C11 #14    H111   1    1    5    0     109.619    110.549     -0.930      0.012      0.636
 C12  C11 #14    H112   1    1    5    0     109.909    110.549     -0.640      0.006      0.636
 H111 C11 #14    H112   5    1    5    0     107.249    108.836     -1.587      0.029      0.516
 N1   C12 #15    C11   10    1    1    0     110.188    109.960      0.228      0.001      1.050
 N1   C12 #15    H121  10    1    5    0     112.642    107.646      4.996      0.391      0.740
 N1   C12 #15    H122  10    1    5    0     107.361    107.646     -0.285      0.001      0.740
 C11  C12 #15    H121   1    1    5    0     109.625    110.549     -0.924      0.012      0.636
 C11  C12 #15    H122   1    1    5    0     110.223    110.549     -0.326      0.001      0.636
 H121 C12 #15    H122   5    1    5    0     106.713    108.836     -2.123      0.052      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.2437


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C1 #2      C2    16    3   37    2     117.570     -3.845      0.027     -0.131      0.500
 C2   C1 #2      S1    37    3   16    2     117.570     -3.845      0.030     -0.088      0.300
 S1   C1 #2      N1    16    3   10    0     125.178      2.028      0.027      0.069      0.500
 N1   C1 #2      S1    10    3   16    0     125.178      2.028      0.041      0.063      0.300
 C2   C1 #2      N1    37    3   10    2     117.191      4.696      0.030      0.108      0.300
 N1   C1 #2      C2    10    3   37    2     117.191      4.696      0.041      0.145      0.300
 C1   C2 #3      C3     3   37   37    1     121.516      7.041      0.030      0.096      0.179
 C3   C2 #3      C1    37   37    3    1     121.516      7.041      0.026      0.098      0.217
 C1   C2 #3      C7     3   37   37    1     118.305      3.830      0.030      0.052      0.179
 C7   C2 #3      C1    37   37    3    1     118.305      3.830      0.028      0.058      0.217
 C3   C2 #3      C7    37   37   37    0     120.176      0.199      0.026     -0.005     -0.411
 C7   C2 #3      C3    37   37   37    0     120.176      0.199      0.028     -0.006     -0.411
 C2   C3 #4      O1    37   37    6    0     120.166      3.671      0.026      0.080      0.339
 O1   C3 #4      C2     6   37   37    0     120.166      3.671     -0.010     -0.077      0.830
 C2   C3 #4      C4    37   37   37    0     119.931     -0.046      0.026      0.001     -0.411
 C4   C3 #4      C2    37   37   37    0     119.931     -0.046      0.021      0.001     -0.411
 O1   C3 #4      C4     6   37   37    0     119.899      3.404     -0.010     -0.071      0.830
 C4   C3 #4      O1    37   37    6    0     119.899      3.404      0.021      0.060      0.339
 C3   O1 #5      H1    37    6   29    0     109.172      3.763     -0.010     -0.023      0.241
 H1   O1 #5      C3    29    6   37    0     109.172      3.763     -0.002     -0.003      0.130
 C3   C4 #6      C5    37   37   37    0     119.795     -0.182      0.021      0.004     -0.411
 C5   C4 #6      C3    37   37   37    0     119.795     -0.182      0.024      0.004     -0.411
 C3   C4 #6      H4    37   37    5    0     121.147      0.576      0.021      0.008      0.250
 H4   C4 #6      C3     5   37   37    0     121.147      0.576      0.002      0.001      0.279
 C5   C4 #6      H4    37   37    5    0     119.057     -1.514      0.024     -0.023      0.250
 H4   C4 #6      C5     5   37   37    0     119.057     -1.514      0.002     -0.002      0.279
 C4   C5 #7      C6    37   37   37    0     120.386      0.409      0.024     -0.010     -0.411
 C6   C5 #7      C4    37   37   37    0     120.386      0.409      0.022     -0.009     -0.411
 C4   C5 #7      H5    37   37    5    0     119.867     -0.704      0.024     -0.011      0.250
 H5   C5 #7      C4     5   37   37    0     119.867     -0.704      0.004     -0.002      0.279
 C6   C5 #7      H5    37   37    5    0     119.747     -0.824      0.022     -0.011      0.250
 H5   C5 #7      C6     5   37   37    0     119.747     -0.824      0.004     -0.002      0.279
 C5   C6 #8      C7    37   37   37    0     119.974     -0.003      0.022      0.000     -0.411
 C7   C6 #8      C5    37   37   37    0     119.974     -0.003      0.021      0.000     -0.411
 C5   C6 #8      H6    37   37    5    0     120.070     -0.501      0.022     -0.007      0.250
 H6   C6 #8      C5     5   37   37    0     120.070     -0.501      0.003     -0.001      0.279
 C7   C6 #8      H6    37   37    5    0     119.955     -0.616      0.021     -0.008      0.250
 H6   C6 #8      C7     5   37   37    0     119.955     -0.616      0.003     -0.001      0.279
 C2   C7 #9      C6    37   37   37    0     119.738     -0.239      0.028      0.007     -0.411
 C6   C7 #9      C2    37   37   37    0     119.738     -0.239      0.021      0.005     -0.411
 C2   C7 #9      H7    37   37    5    0     120.188     -0.383      0.028     -0.007      0.250
 H7   C7 #9      C2     5   37   37    0     120.188     -0.383      0.003     -0.001      0.279
 C6   C7 #9      H7    37   37    5    0     120.073     -0.498      0.021     -0.007      0.250
 H7   C7 #9      C6     5   37   37    0     120.073     -0.498      0.003     -0.001      0.279
 C1   N1 #10     C8     3   10    1    0     122.912      3.312      0.041      0.116      0.340
 C8   N1 #10     C1     1   10    3    0     122.912      3.312      0.034     -0.006     -0.021
 C1   N1 #10     C12    3   10    1    0     123.179      3.579      0.041      0.125      0.340
 C12  N1 #10     C1     1   10    3    0     123.179      3.579      0.034     -0.006     -0.021
 C8   N1 #10     C12    1   10    1    0     112.592     -5.317      0.034     -0.029      0.063
 C12  N1 #10     C8     1   10    1    0     112.592     -5.317      0.034     -0.028      0.063
 N1   C8 #11     C9    10    1    1    0     110.032      0.072      0.034      0.002      0.338
 C9   C8 #11     N1     1    1   10    0     110.032      0.072      0.020      0.001      0.187
 N1   C8 #11     H81   10    1    5    0     112.635      4.989      0.034      0.112      0.261
 H81  C8 #11     N1     5    1   10    0     112.635      4.989     -0.002     -0.001      0.043
 N1   C8 #11     H82   10    1    5    0     107.384     -0.262      0.034     -0.006      0.261
 H82  C8 #11     N1     5    1   10    0     107.384     -0.262      0.004      0.000      0.043
 C9   C8 #11     H81    1    1    5    0     109.790     -0.759      0.020     -0.009      0.227
 H81  C8 #11     C9     5    1    1    0     109.790     -0.759     -0.002      0.000      0.070
 C9   C8 #11     H82    1    1    5    0     110.243     -0.306      0.020     -0.004      0.227
 H82  C8 #11     C9     5    1    1    0     110.243     -0.306      0.004      0.000      0.070
 H81  C8 #11     H82    5    1    5    0     106.670     -2.166     -0.002      0.001      0.115
 H82  C8 #11     H81    5    1    5    0     106.670     -2.166      0.004     -0.002      0.115
 C8   C9 #12     C10    1    1    1    0     110.974      1.366      0.020      0.014      0.206
 C10  C9 #12     C8     1    1    1    0     110.974      1.366      0.022      0.016      0.206
 C8   C9 #12     H91    1    1    5    0     109.573     -0.976      0.020     -0.011      0.227
 H91  C9 #12     C8     5    1    1    0     109.573     -0.976      0.004     -0.001      0.070
 C8   C9 #12     H92    1    1    5    0     109.944     -0.605      0.020     -0.007      0.227
 H92  C9 #12     C8     5    1    1    0     109.944     -0.605      0.002      0.000      0.070
 C10  C9 #12     H91    1    1    5    0     109.159     -1.390      0.022     -0.017      0.227
 H91  C9 #12     C10    5    1    1    0     109.159     -1.390      0.004     -0.001      0.070
 C10  C9 #12     H92    1    1    5    0     109.770     -0.779      0.022     -0.010      0.227
 H92  C9 #12     C10    5    1    1    0     109.770     -0.779      0.002      0.000      0.070
 H91  C9 #12     H92    5    1    5    0     107.344     -1.492      0.004     -0.002      0.115
 H92  C9 #12     H91    5    1    5    0     107.344     -1.492      0.002     -0.001      0.115
 C9   C10 #13    C11    1    1    1    0     111.420      1.812      0.022      0.021      0.206
 C11  C10 #13    C9     1    1    1    0     111.420      1.812      0.022      0.021      0.206
 C9   C10 #13    H101   1    1    5    0     109.887     -0.662      0.022     -0.008      0.227
 H101 C10 #13    C9     5    1    1    0     109.887     -0.662      0.003      0.000      0.070
 C9   C10 #13    H102   1    1    5    0     109.266     -1.283      0.022     -0.016      0.227
 H102 C10 #13    C9     5    1    1    0     109.266     -1.283      0.004     -0.001      0.070
 C11  C10 #13    H101   1    1    5    0     109.881     -0.668      0.022     -0.008      0.227
 H101 C10 #13    C11    5    1    1    0     109.881     -0.668      0.003      0.000      0.070
 C11  C10 #13    H102   1    1    5    0     109.257     -1.292      0.022     -0.016      0.227
 H102 C10 #13    C11    5    1    1    0     109.257     -1.292      0.004     -0.001      0.070
 H101 C10 #13    H102   5    1    5    0     107.023     -1.813      0.003     -0.001      0.115
 H102 C10 #13    H101   5    1    5    0     107.023     -1.813      0.004     -0.002      0.115
 C10  C11 #14    C12    1    1    1    0     111.165      1.557      0.022      0.018      0.206
 C12  C11 #14    C10    1    1    1    0     111.165      1.557      0.021      0.017      0.206
 C10  C11 #14    H111   1    1    5    0     109.032     -1.517      0.022     -0.019      0.227
 H111 C11 #14    C10    5    1    1    0     109.032     -1.517      0.004     -0.001      0.070
 C10  C11 #14    H112   1    1    5    0     109.779     -0.770      0.022     -0.010      0.227
 H112 C11 #14    C10    5    1    1    0     109.779     -0.770      0.002      0.000      0.070
 C12  C11 #14    H111   1    1    5    0     109.619     -0.930      0.021     -0.011      0.227
 H111 C11 #14    C12    5    1    1    0     109.619     -0.930      0.004     -0.001      0.070
 C12  C11 #14    H112   1    1    5    0     109.909     -0.640      0.021     -0.008      0.227
 H112 C11 #14    C12    5    1    1    0     109.909     -0.640      0.002      0.000      0.070
 H111 C11 #14    H112   5    1    5    0     107.249     -1.587      0.004     -0.002      0.115
 H112 C11 #14    H111   5    1    5    0     107.249     -1.587      0.002     -0.001      0.115
 N1   C12 #15    C11   10    1    1    0     110.188      0.228      0.034      0.007      0.338
 C11  C12 #15    N1     1    1   10    0     110.188      0.228      0.021      0.002      0.187
 N1   C12 #15    H121  10    1    5    0     112.642      4.996      0.034      0.111      0.261
 H121 C12 #15    N1     5    1   10    0     112.642      4.996     -0.002     -0.001      0.043
 N1   C12 #15    H122  10    1    5    0     107.361     -0.285      0.034     -0.006      0.261
 H122 C12 #15    N1     5    1   10    0     107.361     -0.285      0.004      0.000      0.043
 C11  C12 #15    H121   1    1    5    0     109.625     -0.924      0.021     -0.011      0.227
 H121 C12 #15    C11    5    1    1    0     109.625     -0.924     -0.002      0.000      0.070
 C11  C12 #15    H122   1    1    5    0     110.223     -0.326      0.021     -0.004      0.227
 H122 C12 #15    C11    5    1    1    0     110.223     -0.326      0.004      0.000      0.070
 H121 C12 #15    H122   5    1    5    0     106.713     -2.123     -0.002      0.001      0.115
 H122 C12 #15    H121   5    1    5    0     106.713     -2.123      0.004     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6642


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   N1 #10        16  3 37 10        -2.372       0.016      0.130
 S1   C1   N1   C2 #3         16  3 10 37         2.572       0.019      0.130
 C2   C1   N1   S1 #1         37  3 10 16        -2.364       0.016      0.130
 C1   C2   C3   C7 #9          3 37 37 37        -0.518       0.000      0.027
 C1   C2   C7   C3 #4          3 37 37 37         0.501       0.000      0.027
 C3   C2   C7   C1 #2         37 37 37  3        -0.510       0.000      0.027
 C2   C3   O1   C4 #6         37 37  6 37         0.658       0.000      0.048
 C2   C3   C4   O1 #5         37 37 37  6        -0.656       0.000      0.048
 O1   C3   C4   C2 #3          6 37 37 37         0.656       0.000      0.048
 C3   C4   C5   H4 #17        37 37 37  5        -0.235       0.000      0.015
 C3   C4   H4   C5 #7         37 37  5 37         0.239       0.000      0.015
 C5   C4   H4   C3 #4         37 37  5 37        -0.234       0.000      0.015
 C4   C5   C6   H5 #18        37 37 37  5         0.087       0.000      0.015
 C4   C5   H5   C6 #8         37 37  5 37        -0.086       0.000      0.015
 C6   C5   H5   C4 #6         37 37  5 37         0.086       0.000      0.015
 C5   C6   C7   H6 #19        37 37 37  5         0.260       0.000      0.015
 C5   C6   H6   C7 #9         37 37  5 37        -0.260       0.000      0.015
 C7   C6   H6   C5 #7         37 37  5 37         0.260       0.000      0.015
 C2   C7   C6   H7 #20        37 37 37  5        -0.296       0.000      0.015
 C2   C7   H7   C6 #8         37 37  5 37         0.297       0.000      0.015
 C6   C7   H7   C2 #3         37 37  5 37        -0.297       0.000      0.015
 C1   N1   C8   C12 #15        3 10  1  1       -11.753      -0.061     -0.020
 C1   N1   C12  C8 #11         3 10  1  1        11.789      -0.061     -0.020
 C8   N1   C12  C1 #2          1 10  1  3       -10.673      -0.050     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1186


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      C3       16   3  37  37     1     -90.353     2.500   0.000   2.500   0.000
 S1   C1 #2      C2 #3      C7       16   3  37  37     1      89.059     2.499   0.000   2.500   0.000
 S1   C1 #2      N1 #10     C8       16   3  10   1     0       7.250     0.096   0.000   6.000   0.000
 S1   C1 #2      N1 #10     C12      16   3  10   1     0     173.165     0.085   0.000   6.000   0.000
 C1   C2 #3      C3 #4      O1        3  37  37   6     0      -1.354     0.004   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4        3  37  37  37     0     179.405     0.001   0.000   7.000   0.000
 C1   C2 #3      C7 #9      C6        3  37  37  37     0    -179.447     0.001   0.000   7.000   0.000
 C1   C2 #3      C7 #9      H7        3  37  37   5     0       0.211     0.000   0.000   7.000   0.000
 C1   N1 #10     C8 #11     C9        3  10   1   1     0     106.887     1.112  -1.027   0.694   0.948
 C1   N1 #10     C8 #11     H81       3  10   1   5     0     -15.966    -1.938  -2.099   1.363   0.021
 C1   N1 #10     C8 #11     H82       3  10   1   5     0    -133.109     0.413  -2.099   1.363   0.021
 C1   N1 #10     C12 #15    C11       3  10   1   1     0    -107.229     1.118  -1.027   0.694   0.948
 C1   N1 #10     C12 #15    H121      3  10   1   5     0      15.530    -1.945  -2.099   1.363   0.021
 C1   N1 #10     C12 #15    H122      3  10   1   5     0     132.715     0.417  -2.099   1.363   0.021
 C2   C1 #2      N1 #10     C8       37   3  10   1     2    -175.642     0.035   0.000   6.000   0.000
 C2   C1 #2      N1 #10     C12      37   3  10   1     2      -9.728     0.171   0.000   6.000   0.000
 C2   C3 #4      O1 #5      H1       37  37   6  29     0     169.791     0.088   0.000   2.801   0.000
 C2   C3 #4      C4 #6      C5       37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #6      H4       37  37  37   5     0     179.732     0.000   0.000   7.000   0.000
 C2   C7 #9      C6 #8      C5       37  37  37  37     0       0.039     0.000   0.000   7.000   0.000
 C2   C7 #9      C6 #8      H6       37  37  37   5     0     179.739     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      N1       37  37   3  10     1      92.314     2.496   0.000   2.500   0.000
 C3   C2 #3      C7 #9      C6       37  37  37  37     0      -0.026     0.000   0.000   7.000   0.000
 C3   C2 #3      C7 #9      H7       37  37  37   5     0     179.631     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H5       37  37  37   5     0    -179.894     0.000   0.000   7.000   0.000
 O1   C3 #4      C2 #3      C7        6  37  37  37     0     179.245     0.001   0.000   7.000   0.000
 O1   C3 #4      C4 #6      C5        6  37  37  37     0    -179.236     0.001   0.000   7.000   0.000
 O1   C3 #4      C4 #6      H4        6  37  37   5     0       0.489     0.001   0.000   7.000   0.000
 C4   C3 #4      C2 #3      C7       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C4   C3 #4      O1 #5      H1       37  37   6  29     0     -10.968     0.101   0.000   2.801   0.000
 C4   C5 #7      C6 #8      C7       37  37  37  37     0      -0.029     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H6       37  37  37   5     0    -179.729     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H7       37  37  37   5     0    -179.619     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H4       37  37  37   5     0    -179.725     0.000   0.000   7.000   0.000
 C7   C2 #3      C1 #2      N1       37  37   3  10     1     -88.274     2.498   0.000   2.500   0.000
 C7   C6 #8      C5 #7      H5       37  37  37   5     0     179.871     0.000   0.000   7.000   0.000
 N1   C8 #11     C9 #12     C10      10   1   1   1     0      55.499     0.004   0.000   0.000   0.300
 N1   C8 #11     C9 #12     H91      10   1   1   5     0     -65.121     0.008   0.000   0.000   0.427
 N1   C8 #11     C9 #12     H92      10   1   1   5     0     177.131     0.002   0.000   0.000   0.427
 N1   C12 #15    C11 #14    C10      10   1   1   1     0     -54.783     0.006   0.000   0.000   0.300
 N1   C12 #15    C11 #14    H111     10   1   1   5     0      65.830     0.010   0.000   0.000   0.427
 N1   C12 #15    C11 #14    H112     10   1   1   5     0    -176.530     0.004   0.000   0.000   0.427
 C8   N1 #10     C12 #15    C11       1  10   1   1     0      59.986     0.000   0.000   0.000   0.300
 C8   N1 #10     C12 #15    H121      1  10   1   5     0    -177.255     0.004   0.000   0.000   0.779
 C8   N1 #10     C12 #15    H122      1  10   1   5     0     -60.069     0.000   0.000   0.000   0.779
 C8   C9 #12     C10 #13    C11       1   1   1   1     0     -52.138     0.521   0.103   0.681   0.332
 C8   C9 #12     C10 #13    H101      1   1   1   5     0    -174.169     0.001   0.639  -0.630   0.264
 C8   C9 #12     C10 #13    H102      1   1   1   5     0      68.687    -0.098   0.639  -0.630   0.264
 C9   C8 #11     N1 #10     C12       1   1  10   1     0     -60.368     0.000   0.000   0.000   0.300
 C9   C10 #13    C11 #14    C12       1   1   1   1     0      51.788     0.519   0.103   0.681   0.332
 C9   C10 #13    C11 #14    H111      1   1   1   5     0     -69.172    -0.102   0.639  -0.630   0.264
 C9   C10 #13    C11 #14    H112      1   1   1   5     0     173.610     0.002   0.639  -0.630   0.264
 C10  C9 #12     C8 #11     H81       1   1   1   5     0    -179.991     0.000   0.639  -0.630   0.264
 C10  C9 #12     C8 #11     H82       1   1   1   5     0     -62.757    -0.031   0.639  -0.630   0.264
 C10  C11 #14    C12 #15    H121      1   1   1   5     0    -179.295     0.000   0.639  -0.630   0.264
 C10  C11 #14    C12 #15    H122      1   1   1   5     0      63.528    -0.041   0.639  -0.630   0.264
 C11  C10 #13    C9 #12     H91       1   1   1   5     0      68.726    -0.098   0.639  -0.630   0.264
 C11  C10 #13    C9 #12     H92       1   1   1   5     0    -173.872     0.001   0.639  -0.630   0.264
 C12  N1 #10     C8 #11     H81       1  10   1   5     0     176.780     0.006   0.000   0.000   0.779
 C12  N1 #10     C8 #11     H82       1  10   1   5     0      59.636     0.000   0.000   0.000   0.779
 C12  C11 #14    C10 #13    H101      1   1   1   5     0     173.822     0.001   0.639  -0.630   0.264
 C12  C11 #14    C10 #13    H102      1   1   1   5     0     -69.043    -0.101   0.639  -0.630   0.264
 H4   C4 #6      C5 #7      H5        5  37  37   5     0       0.375     0.000   0.000   7.000   0.000
 H5   C5 #7      C6 #8      H6        5  37  37   5     0       0.172     0.000   0.000   7.000   0.000
 H6   C6 #8      C7 #9      H7        5  37  37   5     0       0.081     0.000   0.000   7.000   0.000
 H81  C8 #11     C9 #12     H91       5   1   1   5     0      59.389    -0.812   0.284  -1.386   0.314
 H81  C8 #11     C9 #12     H92       5   1   1   5     0     -58.359    -0.787   0.284  -1.386   0.314
 H82  C8 #11     C9 #12     H91       5   1   1   5     0     176.623    -0.002   0.284  -1.386   0.314
 H82  C8 #11     C9 #12     H92       5   1   1   5     0      58.875    -0.800   0.284  -1.386   0.314
 H91  C9 #12     C10 #13    H101      5   1   1   5     0     -53.305    -0.655   0.284  -1.386   0.314
 H91  C9 #12     C10 #13    H102      5   1   1   5     0    -170.449    -0.017   0.284  -1.386   0.314
 H92  C9 #12     C10 #13    H101      5   1   1   5     0      64.097    -0.914   0.284  -1.386   0.314
 H92  C9 #12     C10 #13    H102      5   1   1   5     0     -53.047    -0.647   0.284  -1.386   0.314
 H101 C10 #13    C11 #14    H111      5   1   1   5     0      52.862    -0.642   0.284  -1.386   0.314
 H101 C10 #13    C11 #14    H112      5   1   1   5     0     -64.356    -0.919   0.284  -1.386   0.314
 H102 C10 #13    C11 #14    H111      5   1   1   5     0     169.998    -0.019   0.284  -1.386   0.314
 H102 C10 #13    C11 #14    H112      5   1   1   5     0      52.779    -0.640   0.284  -1.386   0.314
 H111 C11 #14    C12 #15    H121      5   1   1   5     0     -58.682    -0.795   0.284  -1.386   0.314
 H111 C11 #14    C12 #15    H122      5   1   1   5     0    -175.859    -0.003   0.284  -1.386   0.314
 H112 C11 #14    C12 #15    H121      5   1   1   5     0      58.958    -0.802   0.284  -1.386   0.314
 H112 C11 #14    C12 #15    H122      5   1   1   5     0     -58.219    -0.784   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.1336


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    41.513    31.965    69.314   -37.349    -1.021    10.569

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      S1 #1       3.565    0.768    1.860   -1.092   -2.160  4.459  0.128 
 O1 #5      S1 #1       3.696    0.084    0.609   -0.525   17.937  4.273  0.102 
 O1 #5      C1 #2       2.865    0.972    1.807   -0.835  -16.096  3.799  0.067 
 C4 #6      S1 #1       4.785   -0.110    0.051   -0.161    3.915  4.459  0.128 
 C4 #6      C1 #2       3.793   -0.045    0.175   -0.221   -3.439  4.095  0.067 
 C5 #7      S1 #1       5.268   -0.071    0.014   -0.085    3.559  4.459  0.128 
 C5 #7      C1 #2       4.275   -0.063    0.038   -0.101   -4.075  4.095  0.067 
 C5 #7      C2 #3       2.788    4.059    5.941   -1.882   -1.135  4.193  0.068 
 C5 #7      O1 #5       3.663   -0.046    0.155   -0.200    5.357  3.936  0.063 
 C6 #8      S1 #1       4.744   -0.113    0.057   -0.170    3.948  4.459  0.128 
 C6 #8      C1 #2       3.767   -0.040    0.191   -0.231   -3.463  4.095  0.067 
 C6 #8      C3 #4       2.797    3.929    5.771   -1.842   -1.083  4.193  0.068 
 C6 #8      O1 #5       4.163   -0.056    0.030   -0.087    6.296  3.936  0.063 
 C7 #9      S1 #1       3.511    0.988    2.193   -1.205    3.986  4.459  0.128 
 C7 #9      O1 #5       3.676   -0.048    0.148   -0.196    5.339  3.936  0.063 
 C7 #9      C4 #6       2.800    3.887    5.717   -1.830    1.966  4.193  0.068 
 N1 #10     C3 #4       3.364    0.199    0.656   -0.457   -3.973  4.055  0.068 
 N1 #10     O1 #5       3.521   -0.058    0.154   -0.212   32.696  3.742  0.071 
 N1 #10     C4 #6       4.602   -0.046    0.013   -0.059    7.069  4.055  0.068 
 N1 #10     C6 #8       4.547   -0.049    0.015   -0.064    7.153  4.055  0.068 
 N1 #10     C7 #9       3.290    0.314    0.842   -0.528    7.385  4.055  0.068 
 C8 #11     S1 #1       3.191    2.589    4.398   -1.809   -8.762  4.372  0.118 
 C8 #11     C2 #3       3.857   -0.057    0.133   -0.191    1.649  4.075  0.067 
 C8 #11     C3 #4       4.691   -0.042    0.011   -0.053    1.734  4.075  0.067 
 C8 #11     C7 #9       4.663   -0.043    0.011   -0.055   -3.172  4.075  0.067 
 C9 #12     S1 #1       4.121   -0.098    0.249   -0.348    0.000  4.372  0.118 
 C9 #12     C1 #2       3.474    0.025    0.344   -0.319    0.000  3.961  0.068 
 C9 #12     C2 #3       4.657   -0.044    0.012   -0.055    0.000  4.075  0.067 
 C10 #13    S1 #1       5.172   -0.065    0.013   -0.078    0.000  4.372  0.118 
 C10 #13    C1 #2       4.091   -0.065    0.045   -0.110    0.000  3.961  0.068 
 C10 #13    N1 #10      2.893    1.314    2.303   -0.988    0.000  3.914  0.070 
 C11 #14    S1 #1       4.905   -0.085    0.026   -0.111    0.000  4.372  0.118 
 C11 #14    C1 #2       3.482    0.021    0.335   -0.314    0.000  3.961  0.068 
 C11 #14    C2 #3       3.883   -0.060    0.122   -0.182    0.000  4.075  0.067 
 C11 #14    C3 #4       4.010   -0.066    0.082   -0.148    0.000  4.075  0.067 
 C11 #14    O1 #5       3.729   -0.068    0.078   -0.146    0.000  3.771  0.068 
 C11 #14    C8 #11      2.919    1.230    2.173   -0.942    0.000  3.938  0.068 
 C12 #15    S1 #1       4.120   -0.098    0.250   -0.348   -6.811  4.372  0.118 
 C12 #15    C2 #3       2.904    1.933    3.122   -1.189    2.181  4.075  0.067 
 C12 #15    C3 #4       3.495    0.077    0.438   -0.361    2.319  4.075  0.067 
 C12 #15    O1 #5       3.710   -0.068    0.083   -0.151  -14.112  3.771  0.068 
 C12 #15    C4 #6       4.488   -0.052    0.019   -0.071   -3.294  4.075  0.067 
 C12 #15    C6 #8       4.530   -0.050    0.017   -0.066   -3.264  4.075  0.067 
 C12 #15    C7 #9       3.551    0.038    0.364   -0.326   -4.151  4.075  0.067 
 C12 #15    C9 #12      2.919    1.226    2.167   -0.941    0.000  3.938  0.068 
 H1 #16     C2 #3       3.193   -0.025    0.070   -0.095    2.979  3.403  0.031 
 H1 #16     C4 #6       2.406    0.992    1.579   -0.588   -6.844  3.403  0.031 
 H4 #17     C2 #3       3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H4 #17     O1 #5       2.650    0.224    0.532   -0.308   -7.369  3.325  0.035 
 H4 #17     C6 #8       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #17     C7 #9       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H4 #17     H1 #16      2.248    0.113    0.285   -0.173    9.756  2.792  0.021 
 H5 #18     C2 #3       3.875   -0.024    0.019   -0.043    1.094  3.793  0.025 
 H5 #18     C3 #4       3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H5 #18     C7 #9       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #18     H4 #17      2.467    0.061    0.206   -0.144    2.226  2.970  0.022 
 H6 #19     C2 #3       3.405   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H6 #19     C3 #4       3.884   -0.024    0.018   -0.042    1.044  3.793  0.025 
 H6 #19     C4 #6       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H6 #19     H5 #18      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #20     S1 #1       3.525    0.064    0.287   -0.223   -5.294  4.159  0.038 
 H7 #20     C1 #2       2.679    0.531    0.925   -0.394    4.843  3.633  0.027 
 H7 #20     C3 #4       3.414   -0.006    0.091   -0.098    0.890  3.793  0.025 
 H7 #20     C4 #6       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H7 #20     C5 #7       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #20     N1 #10      3.322   -0.022    0.072   -0.094   -9.753  3.563  0.030 
 H7 #20     C12 #15     3.733   -0.027    0.018   -0.044    3.951  3.599  0.028 
 H7 #20     H6 #19      2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H81 #21    S1 #1       2.705    2.803    4.016   -1.213    0.000  4.159  0.038 
 H81 #21    C1 #2       2.680    0.530    0.924   -0.394    0.000  3.633  0.027 
 H81 #21    C10 #13     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H81 #21    C12 #15     3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H82 #22    S1 #1       4.014   -0.036    0.060   -0.096    0.000  4.159  0.038 
 H82 #22    C1 #2       3.281   -0.009    0.098   -0.107    0.000  3.633  0.027 
 H82 #22    C10 #13     2.790    0.276    0.568   -0.293    0.000  3.599  0.028 
 H82 #22    C11 #14     3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H82 #22    C12 #15     2.662    0.524    0.919   -0.396    0.000  3.599  0.028 
 H91 #23    S1 #1       3.810   -0.021    0.114   -0.135    0.000  4.159  0.038 
 H91 #23    C1 #2       3.368   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H91 #23    N1 #10      2.745    0.321    0.643   -0.323    0.000  3.563  0.030 
 H91 #23    C11 #14     2.833    0.217    0.482   -0.265    0.000  3.599  0.028 
 H91 #23    C12 #15     3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H91 #23    H81 #21     2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H91 #23    H82 #22     3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H92 #24    N1 #10      3.405   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H92 #24    C11 #14     3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H92 #24    H81 #21     2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H92 #24    H82 #22     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H101 #25   N1 #10      3.864   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H101 #25   C8 #11      3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H101 #25   C12 #15     3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H101 #25   H91 #23     2.445    0.074    0.227   -0.153    0.000  2.970  0.022 
 H101 #25   H92 #24     2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H102 #26   N1 #10      3.352   -0.024    0.064   -0.089    0.000  3.563  0.030 
 H102 #26   C8 #11      2.826    0.227    0.497   -0.270    0.000  3.599  0.028 
 H102 #26   C12 #15     2.832    0.219    0.485   -0.266    0.000  3.599  0.028 
 H102 #26   H82 #22     2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H102 #26   H91 #23     3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H102 #26   H92 #24     2.444    0.075    0.229   -0.153    0.000  2.970  0.022 
 H111 #27   C1 #2       3.385   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H111 #27   C2 #3       3.634   -0.023    0.042   -0.065    0.000  3.793  0.025 
 H111 #27   C3 #4       3.422   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H111 #27   O1 #5       2.862    0.036    0.223   -0.187    0.000  3.325  0.035 
 H111 #27   N1 #10      2.754    0.306    0.621   -0.316    0.000  3.563  0.030 
 H111 #27   C8 #11      3.361   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H111 #27   C9 #12      2.835    0.215    0.479   -0.264    0.000  3.599  0.028 
 H111 #27   H91 #23     2.702   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H111 #27   H101 #25    2.440    0.078    0.232   -0.155    0.000  2.970  0.022 
 H111 #27   H102 #26    3.053   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H112 #28   N1 #10      3.406   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H112 #28   C8 #11      3.895   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H112 #28   C9 #12      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H112 #28   H101 #25    2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H112 #28   H102 #26    2.442    0.077    0.230   -0.154    0.000  2.970  0.022 
 H121 #29   S1 #1       4.375   -0.035    0.020   -0.055    0.000  4.159  0.038 
 H121 #29   C1 #2       2.683    0.521    0.911   -0.390    0.000  3.633  0.027 
 H121 #29   C2 #3       2.450    1.930    2.750   -0.819    0.000  3.793  0.025 
 H121 #29   C3 #4       2.911    0.279    0.552   -0.273    0.000  3.793  0.025 
 H121 #29   O1 #5       3.421   -0.034    0.024   -0.059    0.000  3.325  0.035 
 H121 #29   C4 #6       3.657   -0.023    0.039   -0.062    0.000  3.793  0.025 
 H121 #29   C5 #7       3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H121 #29   C6 #8       3.654   -0.023    0.039   -0.063    0.000  3.793  0.025 
 H121 #29   C7 #9       2.909    0.282    0.556   -0.274    0.000  3.793  0.025 
 H121 #29   C8 #11      3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H121 #29   C10 #13     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H121 #29   H111 #27    2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H121 #29   H112 #28    2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H122 #30   C1 #2       3.281   -0.009    0.098   -0.107    0.000  3.633  0.027 
 H122 #30   C2 #3       3.713   -0.024    0.032   -0.057    0.000  3.793  0.025 
 H122 #30   C7 #9       4.055   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H122 #30   C8 #11      2.665    0.516    0.909   -0.393    0.000  3.599  0.028 
 H122 #30   C9 #12      3.289   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H122 #30   C10 #13     2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H122 #30   H82 #22     2.407    0.101    0.270   -0.169    0.000  2.970  0.022 
 H122 #30   H102 #26    2.667   -0.005    0.082   -0.087    0.000  2.970  0.022 
 H122 #30   H111 #27    3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H122 #30   H112 #28    2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: ISTZCN10

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           6
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    S3 #3        15    S4 #4        15
 S5 #5        15    S6 #6        44    N1 #7        65    N2 #8        42
 C1 #9        64    C2 #10       64    C3 #11       63    C4 #12        4
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      S3 #3       S      S4 #4       S   
 S5 #5       S      S6 #6       STHI   N1 #7       N5A    N2 #8       NSP 
 C1 #9       C5B    C2 #10      C5B    C3 #11      C5A    C4 #12      CSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.055    S2 #2      0.000    S3 #3      0.000    S4 #4      0.000
 S5 #5     -0.055    S6 #6      0.181    N1 #7     -0.510    N2 #8     -0.557
 C1 #9      0.344    C2 #10     0.055    C3 #11     0.060    C4 #12     0.537
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    S4 #4      0.000
 S5 #5      0.000    S6 #6      0.000    N1 #7      0.000    N2 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -33.40207
 
 Bond Stretching          0.57094
 Angle Bending            2.05841
 Out-of-Plane Bending     0.00339
 Stretch-Bend            -0.34541
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds         -28.92358
     Total Torsion      -28.92358
 Nonbonded
     vdW Repulsion       14.81408
     vdW Attraction     -14.06269
     Net vdW              0.75139
 Electrostatic           -7.51723
 
     RMS gradient =  2.34E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S2 #2         15   15     0      2.055    2.050    0.005     0.004     2.531
 S1 #1      C1 #9         15   64     0      1.764    1.747    0.017     0.071     3.548
 S2 #2      S3 #3         15   15     0      2.050    2.050    0.000     0.000     2.531
 S3 #3      S4 #4         15   15     0      2.050    2.050    0.000     0.000     2.531
 S4 #4      S5 #5         15   15     0      2.054    2.050    0.004     0.003     2.531
 S5 #5      C2 #10        15   64     0      1.765    1.747    0.018     0.083     3.548
 S6 #6      N1 #7         44   65     0      1.654    1.684   -0.030     0.237     3.374
 S6 #6      C3 #11        44   63     0      1.706    1.717   -0.011     0.031     3.589
 N1 #7      C1 #9         65   64     0      1.333    1.335   -0.002     0.004     8.258
 N2 #8      C4 #12        42    4     0      1.160    1.160    0.000     0.000    16.582
 C1 #9      C2 #10        64   64     0      1.437    1.418    0.019     0.105     4.313
 C2 #10     C3 #11        64   63     0      1.383    1.377    0.006     0.016     7.118
 C3 #11     C4 #12        63    4     1      1.422    1.416    0.006     0.016     5.633

      TOTAL BOND STRAIN ENERGY =     0.5709


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      C1    15   15   64    0     102.830    102.040      0.790      0.018      1.332
 S1   S2 #2      S3    15   15   15    0     104.424    104.893     -0.469      0.007      1.413
 S2   S3 #3      S4    15   15   15    0     104.745    104.893     -0.148      0.001      1.413
 S3   S4 #4      S5    15   15   15    0     104.379    104.893     -0.514      0.008      1.413
 S4   S5 #5      C2    15   15   64    0     102.825    102.040      0.785      0.018      1.332
 N1   S6 #6      C3    65   44   63    0      96.247     94.137      2.110      0.217      2.261
 S6   N1 #7      C1    44   65   64    0     108.711    103.829      4.882      0.722      1.430
 S1   C1 #9      N1    15   64   65    0     117.365    121.049     -3.684      0.308      1.008
 S1   C1 #9      C2    15   64   64    0     126.218    123.309      2.909      0.160      0.882
 N1   C1 #9      C2    65   64   64    0     116.410    113.570      2.840      0.159      0.916
 S5   C2 #10     C1    15   64   64    0     126.125    123.309      2.816      0.150      0.882
 S5   C2 #10     C3    15   64   63    0     123.990    124.581     -0.591      0.007      0.870
 C1   C2 #10     C3    64   64   63    0     109.879    108.239      1.640      0.050      0.866
 S6   C3 #11     C2    44   63   64    0     108.749    108.480      0.269      0.001      0.853
 S6   C3 #11     C4    44   63    4    1     123.125    126.602     -3.477      0.230      0.848
 C2   C3 #11     C4    64   63    4    1     128.126    127.817      0.309      0.002      0.795
 N2   C4 #12     C3    42    4   63    1     179.915    180.000     -0.085      0.000      0.474

     TOTAL ANGLE STRAIN ENERGY =     2.0584


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      C1    15   15   64    0     102.830      0.790      0.005      0.002      0.250
 C1   S1 #1      S2    64   15   15    0     102.830      0.790      0.017      0.008      0.250
 S1   S2 #2      S3    15   15   15    0     104.424     -0.469      0.005     -0.001      0.250
 S3   S2 #2      S1    15   15   15    0     104.424     -0.469      0.000      0.000      0.250
 S2   S3 #3      S4    15   15   15    0     104.745     -0.148      0.000      0.000      0.250
 S4   S3 #3      S2    15   15   15    0     104.745     -0.148      0.000      0.000      0.250
 S3   S4 #4      S5    15   15   15    0     104.379     -0.514      0.000      0.000      0.250
 S5   S4 #4      S3    15   15   15    0     104.379     -0.514      0.004     -0.001      0.250
 S4   S5 #5      C2    15   15   64    0     102.825      0.785      0.004      0.002      0.250
 C2   S5 #5      S4    64   15   15    0     102.825      0.785      0.018      0.009      0.250
 N1   S6 #6      C3    65   44   63    0      96.247      2.110     -0.030     -0.157      0.978
 C3   S6 #6      N1    63   44   65    0      96.247      2.110     -0.011     -0.050      0.857
 S6   N1 #7      C1    44   65   64    0     108.711      4.882     -0.030     -0.304      0.816
 C1   N1 #7      S6    64   65   44    0     108.711      4.882     -0.002     -0.016      0.543
 S1   C1 #9      N1    15   64   65    0     117.365     -3.684      0.017     -0.079      0.500
 N1   C1 #9      S1    65   64   15    0     117.365     -3.684     -0.002      0.007      0.300
 S1   C1 #9      C2    15   64   64    0     126.218      2.909      0.017      0.062      0.500
 C2   C1 #9      S1    64   64   15    0     126.218      2.909      0.019      0.041      0.300
 N1   C1 #9      C2    65   64   64    0     116.410      2.840     -0.002     -0.007      0.403
 C2   C1 #9      N1    64   64   65    0     116.410      2.840      0.019      0.011      0.079
 S5   C2 #10     C1    15   64   64    0     126.125      2.816      0.018      0.065      0.500
 C1   C2 #10     S5    64   64   15    0     126.125      2.816      0.019      0.040      0.300
 S5   C2 #10     C3    15   64   63    0     123.990     -0.591      0.018     -0.014      0.500
 C3   C2 #10     S5    63   64   15    0     123.990     -0.591      0.006     -0.003      0.300
 C1   C2 #10     C3    64   64   63    0     109.879      1.640      0.019      0.002      0.030
 C3   C2 #10     C1    63   64   64    0     109.879      1.640      0.006      0.005      0.206
 S6   C3 #11     C2    44   63   64    0     108.749      0.269     -0.011     -0.004      0.581
 C2   C3 #11     S6    64   63   44    0     108.749      0.269      0.006      0.002      0.426
 S6   C3 #11     C4    44   63    4    1     123.125     -3.477     -0.011      0.048      0.500
 C4   C3 #11     S6     4   63   44    1     123.125     -3.477      0.006     -0.017      0.300
 C2   C3 #11     C4    64   63    4    1     128.126      0.309      0.006      0.001      0.300
 C4   C3 #11     C2     4   63   64    1     128.126      0.309      0.006      0.001      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3454


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   C2 #10        15 64 65 64        -0.798       0.001      0.040
 S1   C1   C2   N1 #7         15 64 64 65         0.878       0.001      0.040
 N1   C1   C2   S1 #1         65 64 64 15        -0.791       0.001      0.040
 S5   C2   C1   C3 #11        15 64 64 63        -0.811       0.001      0.040
 S5   C2   C3   C1 #9         15 64 63 64         0.790       0.001      0.040
 C1   C2   C3   S5 #5         64 64 63 15        -0.696       0.000      0.040
 S6   C3   C2   C4 #12        44 63 64  4        -0.124       0.000      0.050
 S6   C3   C4   C2 #10        44 63  4 64         0.140       0.000      0.050
 C2   C3   C4   S6 #6         64 63  4 44        -0.149       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0034


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   S2 #2      S3 #3      S4       15  15  15  15     0     -77.247    -8.560  -1.400  -8.300   1.000
 S1   C1 #9      N1 #7      S6       15  64  65  44     0     179.637     0.000   0.000   7.000   0.000
 S1   C1 #9      C2 #10     S5       15  64  64  15     0      -0.074     0.000   0.000   7.000   0.000
 S1   C1 #9      C2 #10     C3       15  64  64  63     0    -179.212     0.001   0.000   7.000   0.000
 S2   S1 #1      C1 #9      N1       15  15  64  65     0     105.587     1.320   0.000   1.423   0.000
 S2   S1 #1      C1 #9      C2       15  15  64  64     0     -75.402     1.333   0.000   1.423   0.000
 S2   S3 #3      S4 #4      S5       15  15  15  15     0      77.236    -8.559  -1.400  -8.300   1.000
 S3   S2 #2      S1 #1      C1       15  15  15  64     0      88.173    -8.562  -1.400  -8.300   1.000
 S3   S4 #4      S5 #5      C2       15  15  15  64     0     -88.209    -8.561  -1.400  -8.300   1.000
 S4   S5 #5      C2 #10     C1       15  15  64  64     0      75.546     1.334   0.000   1.423   0.000
 S4   S5 #5      C2 #10     C3       15  15  64  63     0    -105.432     1.322   0.000   1.423   0.000
 S5   C2 #10     C1 #9      N1       15  64  64  65     0     178.945     0.002   0.000   7.000   0.000
 S5   C2 #10     C3 #11     S6       15  64  63  44     0    -179.389     0.001   0.000   7.000   0.000
 S5   C2 #10     C3 #11     C4       15  64  63   4     0       0.768     0.001   0.000   7.000   0.000
 S6   N1 #7      C1 #9      C2       44  65  64  64     0       0.527     0.001   0.000   7.000   0.000
 S6   C3 #11     C2 #10     C1       44  63  64  64     0      -0.229     0.000   0.000   7.000   0.000
 N1   S6 #6      C3 #11     C2       65  44  63  64     0       0.463     0.000   0.000   7.000   0.000
 N1   S6 #6      C3 #11     C4       65  44  63   4     0    -179.685     0.000   0.000   7.000   0.000
 N1   C1 #9      C2 #10     C3       65  64  64  63     0      -0.193     0.000   0.000   7.000   0.000
 C1   N1 #7      S6 #6      C3       64  65  44  63     0      -0.563     0.001   0.000   7.000   0.000
 C1   C2 #10     C3 #11     C4       64  64  63   4     0     179.928     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =   -28.9236


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -6.766     0.751    14.814   -14.063    -7.517     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S4 #4      S1 #1       3.957   -0.098    0.926   -1.024    0.000  4.369  0.268 
 S5 #5      S1 #1       3.520    1.411    3.594   -2.183    0.211  4.369  0.268 
 S5 #5      S2 #2       3.955   -0.096    0.930   -1.026    0.000  4.369  0.268 
 S6 #6      S1 #1       4.119   -0.223    0.565   -0.788   -0.594  4.369  0.268 
 S6 #6      S2 #2       5.088   -0.161    0.036   -0.197    0.000  4.369  0.268 
 S6 #6      S4 #4       5.181   -0.146    0.029   -0.175    0.000  4.369  0.268 
 S6 #6      S5 #5       4.242   -0.260    0.390   -0.650   -0.577  4.369  0.268 
 N1 #7      S2 #2       3.836   -0.080    0.363   -0.443    0.000  4.162  0.130 
 N1 #7      S4 #4       4.821   -0.080    0.019   -0.099    0.000  4.162  0.130 
 N1 #7      S5 #5       4.036   -0.126    0.193   -0.318    1.708  4.162  0.130 
 N2 #8      S5 #5       4.006   -0.123    0.212   -0.334    2.509  4.162  0.130 
 N2 #8      S6 #6       3.794   -0.061    0.415   -0.476   -6.523  4.162  0.130 
 C1 #9      S3 #3       3.928   -0.073    0.399   -0.473    0.000  4.286  0.134 
 C1 #9      S4 #4       3.690    0.135    0.843   -0.709    0.000  4.286  0.134 
 C2 #10     S2 #2       3.689    0.136    0.846   -0.710    0.000  4.286  0.134 
 C2 #10     S3 #3       3.928   -0.073    0.399   -0.473    0.000  4.286  0.134 
 C2 #10     N2 #8       3.605    0.001    0.293   -0.292   -2.088  4.055  0.068 
 C3 #11     S1 #1       4.014   -0.105    0.305   -0.410   -0.202  4.286  0.134 
 C3 #11     S2 #2       4.819   -0.095    0.029   -0.124    0.000  4.286  0.134 
 C3 #11     S3 #3       5.174   -0.066    0.011   -0.077    0.000  4.286  0.134 
 C3 #11     S4 #4       3.939   -0.078    0.385   -0.464    0.000  4.286  0.134 
 C4 #12     S4 #4       4.406   -0.128    0.089   -0.216    0.000  4.268  0.133 
 C4 #12     S5 #5       3.266    1.579    3.087   -1.509   -2.219  4.268  0.133 
 C4 #12     N1 #7       3.890   -0.065    0.108   -0.173  -17.299  4.032  0.068 
 C4 #12     C1 #9       3.696    0.007    0.306   -0.299   12.277  4.174  0.068 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JABGAU

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        16    C1 #3         3    N1 #4        10
 C2 #5         2    C3 #6         2    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13       1    C11 #14       1    C12 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S=C    C1 #3       C=SN   N1 #4       NC=S
 C2 #5       C=C    C3 #6       C=C    C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CR     C11 #14     CR     C12 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.242    S2 #2     -0.380    C1 #3      0.581    N1 #4     -0.286
 C2 #5     -0.029    C3 #6     -0.049    C4 #7      0.117    C5 #8     -0.143
 C6 #9     -0.143    C7 #10    -0.150    C8 #11    -0.150    C9 #12    -0.150
 C10 #13    0.143    C11 #14    0.143    C12 #15    0.138    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    C1 #3      0.000    N1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     58.72261
 
 Bond Stretching          4.12306
 Angle Bending            9.32650
 Out-of-Plane Bending     0.01795
 Stretch-Bend            -0.30690
 Bond Torsion
     Rotatable Bonds     20.67445
     Ring Bonds           0.19698
     Total Torsion       20.87143
 Nonbonded
     vdW Repulsion       59.71895
     vdW Attraction     -34.12905
     Net vdW             25.58990
 Electrostatic           -0.89934
 
     RMS gradient =  1.45E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         15    3     0      1.780    1.748    0.032     0.241     3.536
 S1 #1      C3 #6         15    2     0      1.729    1.720    0.009     0.025     3.896
 S2 #2      C1 #3         16    3     0      1.670    1.665    0.005     0.008     4.735
 C1 #3      N1 #4          3   10     0      1.408    1.369    0.039     0.581     5.829
 N1 #4      C2 #5         10    2     0      1.397    1.362    0.035     0.518     6.329
 N1 #4      C4 #7         10   37     0      1.421    1.395    0.026     0.252     5.482
 C2 #5      C3 #6          2    2     0      1.340    1.333    0.007     0.030     9.505
 C2 #5      C12 #15        2    1     0      1.495    1.482    0.013     0.051     4.539
 C3 #6      H4 #19         2    5     0      1.082    1.083   -0.001     0.001     5.170
 C4 #7      C5 #8         37   37     0      1.413    1.374    0.039     0.557     5.573
 C4 #7      C9 #12        37   37     0      1.402    1.374    0.028     0.300     5.573
 C5 #8      C6 #9         37   37     0      1.416    1.374    0.042     0.637     5.573
 C5 #8      C11 #14       37    1     0      1.508    1.486    0.022     0.171     4.957
 C6 #9      C7 #10        37   37     0      1.405    1.374    0.031     0.356     5.573
 C6 #9      C10 #13       37    1     0      1.506    1.486    0.020     0.139     4.957
 C7 #10     C8 #11        37   37     0      1.392    1.374    0.018     0.127     5.573
 C7 #10     H1 #16        37    5     0      1.089    1.084    0.005     0.008     5.306
 C8 #11     C9 #12        37   37     0      1.390    1.374    0.016     0.105     5.573
 C8 #11     H2 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #12     H3 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #13    H11 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H12 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #13    H13 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #14    H5 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #14    H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #14    H7 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H8 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H9 #24         1    5     0      1.096    1.093    0.003     0.002     4.766
 C12 #15    H10 #25        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.1231


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     3   15    2    0      91.724     98.813     -7.089      1.524      1.318
 S1   C1 #3      S2    15    3   16    0     122.315    124.329     -2.014      0.088      0.981
 S1   C1 #3      N1    15    3   10    0     107.706    112.206     -4.500      0.534      1.167
 S2   C1 #3      N1    16    3   10    0     129.956    123.150      6.806      0.972      1.005
 C1   N1 #4      C2     3   10    2    0     114.289    120.703     -6.414      0.942      1.000
 C1   N1 #4      C4     3   10   37    0     122.078    118.596      3.482      0.265      1.023
 C2   N1 #4      C4     2   10   37    0     123.526    121.506      2.020      0.086      0.977
 N1   C2 #5      C3    10    2    2    0     113.850    120.828     -6.978      1.123      1.003
 N1   C2 #5      C12   10    2    1    0     121.870    116.707      5.163      0.572      1.015
 C3   C2 #5      C12    2    2    1    0     124.241    122.141      2.100      0.064      0.672
 S1   C3 #6      C2    15    2    2    0     112.384    121.553     -9.169      1.826      0.931
 S1   C3 #6      H4    15    2    5    0     122.181    119.562      2.619      0.081      0.546
 C2   C3 #6      H4     2    2    5    0     125.433    121.004      4.429      0.223      0.535
 N1   C4 #7      C5    10   37   37    0     121.745    117.918      3.827      0.320      1.025
 N1   C4 #7      C9    10   37   37    0     117.775    117.918     -0.143      0.000      1.025
 C5   C4 #7      C9    37   37   37    0     120.477    119.977      0.500      0.004      0.669
 C4   C5 #8      C6    37   37   37    0     118.690    119.977     -1.287      0.025      0.669
 C4   C5 #8      C11   37   37    1    0     121.514    120.419      1.095      0.021      0.803
 C6   C5 #8      C11   37   37    1    0     119.793    120.419     -0.626      0.007      0.803
 C5   C6 #9      C7    37   37   37    0     119.714    119.977     -0.263      0.001      0.669
 C5   C6 #9      C10   37   37    1    0     121.675    120.419      1.256      0.028      0.803
 C7   C6 #9      C10   37   37    1    0     118.598    120.419     -1.821      0.059      0.803
 C6   C7 #10     C8    37   37   37    0     120.920    119.977      0.943      0.013      0.669
 C6   C7 #10     H1    37   37    5    0     120.264    120.571     -0.307      0.001      0.563
 C8   C7 #10     H1    37   37    5    0     118.816    120.571     -1.755      0.038      0.563
 C7   C8 #11     C9    37   37   37    0     119.767    119.977     -0.210      0.001      0.669
 C7   C8 #11     H2    37   37    5    0     120.088    120.571     -0.483      0.003      0.563
 C9   C8 #11     H2    37   37    5    0     120.140    120.571     -0.431      0.002      0.563
 C4   C9 #12     C8    37   37   37    0     120.378    119.977      0.401      0.002      0.669
 C4   C9 #12     H3    37   37    5    0     120.293    120.571     -0.278      0.001      0.563
 C8   C9 #12     H3    37   37    5    0     119.317    120.571     -1.254      0.020      0.563
 C6   C10 #13    H11   37    1    5    0     110.649    109.491      1.158      0.018      0.627
 C6   C10 #13    H12   37    1    5    0     110.150    109.491      0.659      0.006      0.627
 C6   C10 #13    H13   37    1    5    0     111.456    109.491      1.965      0.052      0.627
 H11  C10 #13    H12    5    1    5    0     109.601    108.836      0.765      0.007      0.516
 H11  C10 #13    H13    5    1    5    0     106.969    108.836     -1.867      0.040      0.516
 H12  C10 #13    H13    5    1    5    0     107.921    108.836     -0.915      0.010      0.516
 C5   C11 #14    H5    37    1    5    0     112.615    109.491      3.124      0.131      0.627
 C5   C11 #14    H6    37    1    5    0     110.629    109.491      1.138      0.018      0.627
 C5   C11 #14    H7    37    1    5    0     110.124    109.491      0.633      0.005      0.627
 H5   C11 #14    H6     5    1    5    0     105.778    108.836     -3.058      0.108      0.516
 H5   C11 #14    H7     5    1    5    0     108.489    108.836     -0.347      0.001      0.516
 H6   C11 #14    H7     5    1    5    0     109.058    108.836      0.222      0.001      0.516
 C2   C12 #15    H8     2    1    5    0     110.928    110.292      0.636      0.006      0.632
 C2   C12 #15    H9     2    1    5    0     111.294    110.292      1.002      0.014      0.632
 C2   C12 #15    H10    2    1    5    0     111.019    110.292      0.727      0.007      0.632
 H8   C12 #15    H9     5    1    5    0     107.230    108.836     -1.606      0.030      0.516
 H8   C12 #15    H10    5    1    5    0     108.934    108.836      0.098      0.000      0.516
 H9   C12 #15    H10    5    1    5    0     107.281    108.836     -1.555      0.028      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.3265


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     3   15    2    0      91.724     -7.089      0.032     -0.170      0.300
 C3   S1 #1      C1     2   15    3    0      91.724     -7.089      0.009     -0.050      0.300
 S1   C1 #3      S2    15    3   16    0     122.315     -2.014      0.032     -0.080      0.500
 S2   C1 #3      S1    16    3   15    0     122.315     -2.014      0.005     -0.012      0.500
 S1   C1 #3      N1    15    3   10    0     107.706     -4.500      0.032     -0.180      0.500
 N1   C1 #3      S1    10    3   15    0     107.706     -4.500      0.039     -0.131      0.300
 S2   C1 #3      N1    16    3   10    0     129.956      6.806      0.005      0.041      0.500
 N1   C1 #3      S2    10    3   16    0     129.956      6.806      0.039      0.198      0.300
 C1   N1 #4      C2     3   10    2    0     114.289     -6.414      0.039     -0.187      0.300
 C2   N1 #4      C1     2   10    3    0     114.289     -6.414      0.035     -0.169      0.300
 C1   N1 #4      C4     3   10   37    0     122.078      3.482      0.039      0.102      0.300
 C4   N1 #4      C1    37   10    3    0     122.078      3.482      0.026      0.068      0.300
 C2   N1 #4      C4     2   10   37    0     123.526      2.020      0.035      0.053      0.300
 C4   N1 #4      C2    37   10    2    0     123.526      2.020      0.026      0.040      0.300
 N1   C2 #5      C3    10    2    2    0     113.850     -6.978      0.035     -0.184      0.300
 C3   C2 #5      N1     2    2   10    0     113.850     -6.978      0.007     -0.035      0.300
 N1   C2 #5      C12   10    2    1    0     121.870      5.163      0.035      0.136      0.300
 C12  C2 #5      N1     1    2   10    0     121.870      5.163      0.013      0.049      0.300
 C3   C2 #5      C12    2    2    1    0     124.241      2.100      0.007      0.007      0.207
 C12  C2 #5      C3     1    2    2    0     124.241      2.100      0.013      0.014      0.203
 S1   C3 #6      C2    15    2    2    0     112.384     -9.169      0.009     -0.109      0.500
 C2   C3 #6      S1     2    2   15    0     112.384     -9.169      0.007     -0.046      0.300
 S1   C3 #6      H4    15    2    5    0     122.181      2.619      0.009      0.022      0.350
 H4   C3 #6      S1     5    2   15    0     122.181      2.619     -0.001      0.000      0.050
 C2   C3 #6      H4     2    2    5    0     125.433      4.429      0.007      0.015      0.207
 H4   C3 #6      C2     5    2    2    0     125.433      4.429     -0.001     -0.002      0.157
 N1   C4 #7      C5    10   37   37    0     121.745      3.827      0.026      0.075      0.300
 C5   C4 #7      N1    37   37   10    0     121.745      3.827      0.039      0.112      0.300
 N1   C4 #7      C9    10   37   37    0     117.775     -0.143      0.026     -0.003      0.300
 C9   C4 #7      N1    37   37   10    0     117.775     -0.143      0.028     -0.003      0.300
 C5   C4 #7      C9    37   37   37    0     120.477      0.500      0.039     -0.020     -0.411
 C9   C4 #7      C5    37   37   37    0     120.477      0.500      0.028     -0.015     -0.411
 C4   C5 #8      C6    37   37   37    0     118.690     -1.287      0.039      0.051     -0.411
 C6   C5 #8      C4    37   37   37    0     118.690     -1.287      0.042      0.055     -0.411
 C4   C5 #8      C11   37   37    1    0     121.514      1.095      0.039      0.033      0.311
 C11  C5 #8      C4     1   37   37    0     121.514      1.095      0.022      0.030      0.485
 C6   C5 #8      C11   37   37    1    0     119.793     -0.626      0.042     -0.020      0.311
 C11  C5 #8      C6     1   37   37    0     119.793     -0.626      0.022     -0.017      0.485
 C5   C6 #9      C7    37   37   37    0     119.714     -0.263      0.042      0.011     -0.411
 C7   C6 #9      C5    37   37   37    0     119.714     -0.263      0.031      0.008     -0.411
 C5   C6 #9      C10   37   37    1    0     121.675      1.256      0.042      0.041      0.311
 C10  C6 #9      C5     1   37   37    0     121.675      1.256      0.020      0.031      0.485
 C7   C6 #9      C10   37   37    1    0     118.598     -1.821      0.031     -0.044      0.311
 C10  C6 #9      C7     1   37   37    0     118.598     -1.821      0.020     -0.045      0.485
 C6   C7 #10     C8    37   37   37    0     120.920      0.943      0.031     -0.030     -0.411
 C8   C7 #10     C6    37   37   37    0     120.920      0.943      0.018     -0.018     -0.411
 C6   C7 #10     H1    37   37    5    0     120.264     -0.307      0.031     -0.006      0.250
 H1   C7 #10     C6     5   37   37    0     120.264     -0.307      0.005     -0.001      0.279
 C8   C7 #10     H1    37   37    5    0     118.816     -1.755      0.018     -0.020      0.250
 H1   C7 #10     C8     5   37   37    0     118.816     -1.755      0.005     -0.006      0.279
 C7   C8 #11     C9    37   37   37    0     119.767     -0.210      0.018      0.004     -0.411
 C9   C8 #11     C7    37   37   37    0     119.767     -0.210      0.016      0.004     -0.411
 C7   C8 #11     H2    37   37    5    0     120.088     -0.483      0.018     -0.005      0.250
 H2   C8 #11     C7     5   37   37    0     120.088     -0.483      0.003     -0.001      0.279
 C9   C8 #11     H2    37   37    5    0     120.140     -0.431      0.016     -0.004      0.250
 H2   C8 #11     C9     5   37   37    0     120.140     -0.431      0.003     -0.001      0.279
 C4   C9 #12     C8    37   37   37    0     120.378      0.401      0.028     -0.012     -0.411
 C8   C9 #12     C4    37   37   37    0     120.378      0.401      0.016     -0.007     -0.411
 C4   C9 #12     H3    37   37    5    0     120.293     -0.278      0.028     -0.005      0.250
 H3   C9 #12     C4     5   37   37    0     120.293     -0.278      0.003     -0.001      0.279
 C8   C9 #12     H3    37   37    5    0     119.317     -1.254      0.016     -0.013      0.250
 H3   C9 #12     C8     5   37   37    0     119.317     -1.254      0.003     -0.003      0.279
 C6   C10 #13    H11   37    1    5    0     110.649      1.158      0.020      0.017      0.287
 H11  C10 #13    C6     5    1   37    0     110.649      1.158      0.002      0.000      0.074
 C6   C10 #13    H12   37    1    5    0     110.150      0.659      0.020      0.010      0.287
 H12  C10 #13    C6     5    1   37    0     110.150      0.659      0.001      0.000      0.074
 C6   C10 #13    H13   37    1    5    0     111.456      1.965      0.020      0.028      0.287
 H13  C10 #13    C6     5    1   37    0     111.456      1.965      0.002      0.001      0.074
 H11  C10 #13    H12    5    1    5    0     109.601      0.765      0.002      0.000      0.115
 H12  C10 #13    H11    5    1    5    0     109.601      0.765      0.001      0.000      0.115
 H11  C10 #13    H13    5    1    5    0     106.969     -1.867      0.002     -0.001      0.115
 H13  C10 #13    H11    5    1    5    0     106.969     -1.867      0.002     -0.001      0.115
 H12  C10 #13    H13    5    1    5    0     107.921     -0.915      0.001      0.000      0.115
 H13  C10 #13    H12    5    1    5    0     107.921     -0.915      0.002     -0.001      0.115
 C5   C11 #14    H5    37    1    5    0     112.615      3.124      0.022      0.050      0.287
 H5   C11 #14    C5     5    1   37    0     112.615      3.124      0.001      0.000      0.074
 C5   C11 #14    H6    37    1    5    0     110.629      1.138      0.022      0.018      0.287
 H6   C11 #14    C5     5    1   37    0     110.629      1.138      0.002      0.000      0.074
 C5   C11 #14    H7    37    1    5    0     110.124      0.633      0.022      0.010      0.287
 H7   C11 #14    C5     5    1   37    0     110.124      0.633      0.001      0.000      0.074
 H5   C11 #14    H6     5    1    5    0     105.778     -3.058      0.001      0.000      0.115
 H6   C11 #14    H5     5    1    5    0     105.778     -3.058      0.002     -0.002      0.115
 H5   C11 #14    H7     5    1    5    0     108.489     -0.347      0.001      0.000      0.115
 H7   C11 #14    H5     5    1    5    0     108.489     -0.347      0.001      0.000      0.115
 H6   C11 #14    H7     5    1    5    0     109.058      0.222      0.002      0.000      0.115
 H7   C11 #14    H6     5    1    5    0     109.058      0.222      0.001      0.000      0.115
 C2   C12 #15    H8     2    1    5    0     110.928      0.636      0.013      0.005      0.234
 H8   C12 #15    C2     5    1    2    0     110.928      0.636      0.002      0.000      0.088
 C2   C12 #15    H9     2    1    5    0     111.294      1.002      0.013      0.007      0.234
 H9   C12 #15    C2     5    1    2    0     111.294      1.002      0.003      0.001      0.088
 C2   C12 #15    H10    2    1    5    0     111.019      0.727      0.013      0.005      0.234
 H10  C12 #15    C2     5    1    2    0     111.019      0.727      0.001      0.000      0.088
 H8   C12 #15    H9     5    1    5    0     107.230     -1.606      0.002     -0.001      0.115
 H9   C12 #15    H8     5    1    5    0     107.230     -1.606      0.003     -0.001      0.115
 H8   C12 #15    H10    5    1    5    0     108.934      0.098      0.002      0.000      0.115
 H10  C12 #15    H8     5    1    5    0     108.934      0.098      0.001      0.000      0.115
 H9   C12 #15    H10    5    1    5    0     107.281     -1.555      0.003     -0.001      0.115
 H10  C12 #15    H9     5    1    5    0     107.281     -1.555      0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3069


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   N1 #4         15  3 16 10        -1.525       0.007      0.130
 S1   C1   N1   S2 #2         15  3 10 16         1.353       0.005      0.130
 S2   C1   N1   S1 #1         16  3 10 15        -1.681       0.008      0.130
 C1   N1   C2   C4 #7          3 10  2 37         3.073      -0.004     -0.020
 C1   N1   C4   C2 #5          3 10 37  2        -3.306      -0.005     -0.020
 C2   N1   C4   C1 #3          2 10 37  3         3.360      -0.005     -0.020
 N1   C2   C3   C12 #15       10  2  2  1        -1.855       0.002      0.020
 N1   C2   C12  C3 #6         10  2  1  2         1.998       0.002      0.020
 C3   C2   C12  N1 #4          2  2  1 10        -2.052       0.002      0.020
 S1   C3   C2   H4 #19        15  2  2  5         0.436       0.000      0.020
 S1   C3   H4   C2 #5         15  2  5  2        -0.477       0.000      0.020
 C2   C3   H4   S1 #1          2  2  5 15         0.495       0.000      0.020
 N1   C4   C5   C9 #12        10 37 37 37         0.564       0.000      0.035
 N1   C4   C9   C5 #8         10 37 37 37        -0.542       0.000      0.035
 C5   C4   C9   N1 #4         37 37 37 10         0.557       0.000      0.035
 C4   C5   C6   C11 #14       37 37 37  1         0.511       0.000      0.040
 C4   C5   C11  C6 #9         37 37  1 37        -0.526       0.000      0.040
 C6   C5   C11  C4 #7         37 37  1 37         0.517       0.000      0.040
 C5   C6   C7   C10 #13       37 37 37  1        -1.124       0.001      0.040
 C5   C6   C10  C7 #10        37 37  1 37         1.147       0.001      0.040
 C7   C6   C10  C5 #8         37 37  1 37        -1.112       0.001      0.040
 C6   C7   C8   H1 #16        37 37 37  5         0.264       0.000      0.015
 C6   C7   H1   C8 #11        37 37  5 37        -0.262       0.000      0.015
 C8   C7   H1   C6 #9         37 37  5 37         0.259       0.000      0.015
 C7   C8   C9   H2 #17        37 37 37  5         0.700       0.000      0.015
 C7   C8   H2   C9 #12        37 37  5 37        -0.702       0.000      0.015
 C9   C8   H2   C7 #10        37 37  5 37         0.703       0.000      0.015
 C4   C9   C8   H3 #18        37 37 37  5        -1.119       0.000      0.015
 C4   C9   H3   C8 #11        37 37  5 37         1.118       0.000      0.015
 C8   C9   H3   C4 #7         37 37  5 37        -1.107       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0179


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #3      N1 #4      C2       15   3  10   2     0      -2.320     0.010   0.000   6.000   0.000
 S1   C1 #3      N1 #4      C4       15   3  10  37     0    -178.693     0.003   0.000   6.000   0.000
 S1   C3 #6      C2 #5      N1       15   2   2  10     0      -0.537     0.001   0.000  12.000   0.000
 S1   C3 #6      C2 #5      C12      15   2   2   1     0    -178.293     0.011   0.000  12.000   0.000
 S2   C1 #3      S1 #1      C3       16   3  15   2     0    -176.724     0.005   0.000   1.423   0.000
 S2   C1 #3      N1 #4      C2       16   3  10   2     0     175.915     0.030   0.000   6.000   0.000
 S2   C1 #3      N1 #4      C4       16   3  10  37     0      -0.458     0.000   0.000   6.000   0.000
 C1   S1 #1      C3 #6      C2        3  15   2   2     0      -0.695     0.000   0.000   1.423   0.000
 C1   S1 #1      C3 #6      H4        3  15   2   5     0     179.821     0.000   0.000   1.423   0.000
 C1   N1 #4      C2 #5      C3        3  10   2   2     0       1.937     0.007   0.000   6.000   0.000
 C1   N1 #4      C2 #5      C12       3  10   2   1     0     179.752     0.000   0.000   6.000   0.000
 C1   N1 #4      C4 #7      C5        3  10  37  37     0     -77.338     5.712   0.000   6.000   0.000
 C1   N1 #4      C4 #7      C9        3  10  37  37     0     103.300     5.682   0.000   6.000   0.000
 N1   C1 #3      S1 #1      C3       10   3  15   2     0       1.676     0.001   0.000   1.423   0.000
 N1   C2 #5      C3 #6      H4       10   2   2   5     0     178.928     0.004   0.000  12.000   0.000
 N1   C2 #5      C12 #15    H8       10   2   1   5     0     -54.114     0.000   0.000   0.000   0.000
 N1   C2 #5      C12 #15    H9       10   2   1   5     0    -173.416     0.000   0.000   0.000   0.000
 N1   C2 #5      C12 #15    H10      10   2   1   5     0      67.158     0.000   0.000   0.000   0.000
 N1   C4 #7      C5 #8      C6       10  37  37  37     0     177.925     0.009   0.000   7.000   0.000
 N1   C4 #7      C5 #8      C11      10  37  37   1     0      -1.476     0.005   0.000   7.000   0.000
 N1   C4 #7      C9 #12     C8       10  37  37  37     0    -179.296     0.001   0.000   7.000   0.000
 N1   C4 #7      C9 #12     H3       10  37  37   5     0      -0.592     0.001   0.000   7.000   0.000
 C2   N1 #4      C4 #7      C5        2  10  37  37     0     106.629     5.509   0.000   6.000   0.000
 C2   N1 #4      C4 #7      C9        2  10  37  37     0     -72.734     5.471   0.000   6.000   0.000
 C3   C2 #5      N1 #4      C4        2   2  10  37     0     178.250     0.006   0.000   6.000   0.000
 C3   C2 #5      C12 #15    H8        2   2   1   5     0     123.470    -0.704   0.501  -0.410  -0.535
 C3   C2 #5      C12 #15    H9        2   2   1   5     0       4.168    -0.030   0.501  -0.410  -0.535
 C3   C2 #5      C12 #15    H10       2   2   1   5     0    -115.259    -0.719   0.501  -0.410  -0.535
 C4   N1 #4      C2 #5      C12      37  10   2   1     0      -3.934     0.028   0.000   6.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       2.599     0.014   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C10      37  37  37   1     0    -178.721     0.003   0.000   7.000   0.000
 C4   C5 #8      C11 #14    H5       37  37   1   5     0     -17.647     0.275   0.000  -0.420   0.391
 C4   C5 #8      C11 #14    H6       37  37   1   5     0    -135.783     0.124   0.000  -0.420   0.391
 C4   C5 #8      C11 #14    H7       37  37   1   5     0     103.586    -0.074   0.000  -0.420   0.391
 C4   C9 #12     C8 #11     C7       37  37  37  37     0       0.229     0.000   0.000   7.000   0.000
 C4   C9 #12     C8 #11     H2       37  37  37   5     0     179.420     0.001   0.000   7.000   0.000
 C5   C4 #7      C9 #12     C8       37  37  37  37     0       1.334     0.004   0.000   7.000   0.000
 C5   C4 #7      C9 #12     H3       37  37  37   5     0    -179.962     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0      -1.097     0.003   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H1       37  37  37   5     0     179.209     0.001   0.000   7.000   0.000
 C5   C6 #9      C10 #13    H11      37  37   1   5     0      50.458    -0.226   0.000  -0.420   0.391
 C5   C6 #9      C10 #13    H12      37  37   1   5     0     -70.885    -0.344   0.000  -0.420   0.391
 C5   C6 #9      C10 #13    H13      37  37   1   5     0     169.354     0.015   0.000  -0.420   0.391
 C6   C5 #8      C4 #7      C9       37  37  37  37     0      -2.730     0.016   0.000   7.000   0.000
 C6   C5 #8      C11 #14    H5       37  37   1   5     0     162.959     0.037   0.000  -0.420   0.391
 C6   C5 #8      C11 #14    H6       37  37   1   5     0      44.824    -0.150   0.000  -0.420   0.391
 C6   C5 #8      C11 #14    H7       37  37   1   5     0     -75.808    -0.332   0.000  -0.420   0.391
 C6   C7 #10     C8 #11     C9       37  37  37  37     0      -0.342     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H2       37  37  37   5     0    -179.534     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      C11      37  37  37   1     0    -177.990     0.009   0.000   7.000   0.000
 C7   C6 #9      C10 #13    H11      37  37   1   5     0    -130.848     0.120   0.000  -0.420   0.391
 C7   C6 #9      C10 #13    H12      37  37   1   5     0     107.809    -0.028   0.000  -0.420   0.391
 C7   C6 #9      C10 #13    H13      37  37   1   5     0     -11.952     0.336   0.000  -0.420   0.391
 C7   C8 #11     C9 #12     H3       37  37  37   5     0    -178.488     0.005   0.000   7.000   0.000
 C8   C7 #10     C6 #9      C10      37  37  37   1     0    -179.817     0.000   0.000   7.000   0.000
 C9   C4 #7      C5 #8      C11      37  37  37   1     0     177.869     0.010   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H1       37  37  37   5     0     179.356     0.001   0.000   7.000   0.000
 C10  C6 #9      C5 #8      C11       1  37  37   1     0       0.689     0.001   0.000   7.000   0.000
 C10  C6 #9      C7 #10     H1        1  37  37   5     0       0.489     0.001   0.000   7.000   0.000
 C12  C2 #5      C3 #6      H4        1   2   2   5     0       1.172     0.005   0.000  12.000   0.000
 H1   C7 #10     C8 #11     H2        5  37  37   5     0       0.165     0.000   0.000   7.000   0.000
 H2   C8 #11     C9 #12     H3        5  37  37   5     0       0.703     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    20.8714


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    45.365    25.590    59.719   -34.129    -0.899    20.674

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      S2 #2       3.980   -0.011    0.525   -0.536    0.686  4.459  0.128 
 C3 #6      S2 #2       4.156   -0.095    0.310   -0.404    1.103  4.459  0.128 
 C4 #7      S1 #1       3.964   -0.089    0.356   -0.445   -1.757  4.286  0.134 
 C4 #7      S2 #2       3.236    3.007    5.040   -2.033   -3.370  4.459  0.128 
 C4 #7      C3 #6       3.636    0.050    0.393   -0.343   -0.387  4.193  0.068 
 C5 #8      S1 #1       4.816   -0.095    0.029   -0.124    2.370  4.286  0.134 
 C5 #8      S2 #2       3.672    0.439    1.342   -0.903    4.865  4.459  0.128 
 C5 #8      C1 #3       3.274    0.403    0.975   -0.572   -6.248  4.095  0.067 
 C5 #8      C2 #5       3.496    0.177    0.620   -0.442    0.294  4.193  0.068 
 C5 #8      C3 #6       4.601   -0.053    0.020   -0.074    0.502  4.193  0.068 
 C6 #9      S2 #2       4.682   -0.118    0.068   -0.186    3.826  4.459  0.128 
 C6 #9      C1 #3       4.550   -0.050    0.017   -0.067   -6.019  4.095  0.067 
 C6 #9      N1 #4       3.750   -0.045    0.181   -0.226    2.690  4.055  0.068 
 C6 #9      C2 #5       4.732   -0.047    0.014   -0.061    0.291  4.193  0.068 
 C7 #10     S2 #2       5.239   -0.073    0.015   -0.089    3.579  4.459  0.128 
 C7 #10     N1 #4       4.211   -0.064    0.042   -0.106    3.344  4.055  0.068 
 C7 #10     C4 #7       2.791    4.018    5.887   -1.869   -1.539  4.193  0.068 
 C8 #11     S2 #2       4.966   -0.095    0.031   -0.126    3.774  4.459  0.128 
 C8 #11     C1 #3       4.641   -0.046    0.013   -0.059   -6.170  4.095  0.067 
 C8 #11     N1 #4       3.701   -0.033    0.213   -0.247    2.849  4.055  0.068 
 C8 #11     C2 #5       4.486   -0.059    0.028   -0.087    0.321  4.193  0.068 
 C8 #11     C5 #8       2.822    3.601    5.343   -1.742    1.867  4.193  0.068 
 C9 #12     S1 #1       4.807   -0.096    0.030   -0.126    2.482  4.286  0.134 
 C9 #12     S2 #2       4.020   -0.036    0.466   -0.502    4.651  4.459  0.128 
 C9 #12     C1 #3       3.407    0.184    0.626   -0.443   -6.279  4.095  0.067 
 C9 #12     C2 #5       3.184    0.895    1.702   -0.807    0.337  4.193  0.068 
 C9 #12     C3 #6       4.359   -0.064    0.041   -0.105    0.554  4.193  0.068 
 C9 #12     C6 #9       2.804    3.832    5.645   -1.813    1.878  4.193  0.068 
 C10 #13    C4 #7       3.831   -0.054    0.145   -0.199    1.077  4.075  0.067 
 C10 #13    C8 #11      3.795   -0.049    0.163   -0.212   -1.394  4.075  0.067 
 C10 #13    C9 #12      4.310   -0.060    0.032   -0.092   -1.640  4.075  0.067 
 C11 #14    S1 #1       4.703   -0.091    0.028   -0.118   -2.426  4.180  0.128 
 C11 #14    S2 #2       3.782    0.097    0.704   -0.607   -4.725  4.372  0.118 
 C11 #14    C1 #3       3.413    0.066    0.423   -0.357    7.994  3.961  0.068 
 C11 #14    N1 #4       2.950    1.020    1.892   -0.872   -3.407  3.914  0.070 
 C11 #14    C2 #5       3.817   -0.052    0.152   -0.204   -0.360  4.075  0.067 
 C11 #14    C3 #6       4.655   -0.044    0.012   -0.055   -0.496  4.075  0.067 
 C11 #14    C7 #10      3.819   -0.052    0.151   -0.203   -1.386  4.075  0.067 
 C11 #14    C8 #11      4.330   -0.059    0.030   -0.089   -1.632  4.075  0.067 
 C11 #14    C9 #12      3.834   -0.055    0.143   -0.198   -1.380  4.075  0.067 
 C11 #14    C10 #13     2.956    1.043    1.912   -0.868    1.706  3.938  0.068 
 C12 #15    S1 #1       4.012   -0.119    0.216   -0.335   -2.051  4.180  0.128 
 C12 #15    C1 #3       3.763   -0.060    0.130   -0.189    5.244  3.961  0.068 
 C12 #15    C4 #7       2.973    1.465    2.487   -1.022    1.332  4.075  0.067 
 C12 #15    C5 #8       3.835   -0.055    0.143   -0.198   -1.695  4.075  0.067 
 C12 #15    C8 #11      4.413   -0.055    0.024   -0.079   -1.543  4.075  0.067 
 C12 #15    C9 #12      3.348    0.239    0.716   -0.477   -2.026  4.075  0.067 
 C12 #15    C11 #14     4.317   -0.054    0.021   -0.074    1.508  3.938  0.068 
 H1 #16     C4 #7       3.879   -0.024    0.018   -0.042    1.483  3.793  0.025 
 H1 #16     C5 #8       3.429   -0.008    0.087   -0.095   -1.541  3.793  0.025 
 H1 #16     C9 #12      3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H1 #16     C10 #13     2.701    0.432    0.792   -0.360    1.948  3.599  0.028 
 H2 #17     C4 #7       3.408   -0.005    0.093   -0.099    1.264  3.793  0.025 
 H2 #17     C5 #8       3.909   -0.024    0.017   -0.040   -1.806  3.793  0.025 
 H2 #17     C6 #9       3.416   -0.007    0.091   -0.097   -1.547  3.793  0.025 
 H2 #17     H1 #16      2.462    0.064    0.211   -0.146    2.231  2.970  0.022 
 H3 #18     S2 #2       4.253   -0.037    0.029   -0.066   -4.399  4.159  0.038 
 H3 #18     C1 #3       3.509   -0.026    0.043   -0.069    8.131  3.633  0.027 
 H3 #18     N1 #4       2.632    0.562    0.984   -0.422   -3.984  3.563  0.030 
 H3 #18     C2 #5       3.118    0.088    0.264   -0.176   -0.459  3.793  0.025 
 H3 #18     C5 #8       3.430   -0.008    0.086   -0.095   -1.541  3.793  0.025 
 H3 #18     C6 #9       3.891   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H3 #18     C7 #10      3.388   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H3 #18     C12 #15     3.308   -0.016    0.081   -0.097    2.050  3.599  0.028 
 H3 #18     H2 #17      2.468    0.060    0.204   -0.144    2.225  2.970  0.022 
 H4 #19     C1 #3       3.581   -0.027    0.033   -0.060    5.977  3.633  0.027 
 H4 #19     N1 #4       3.327   -0.023    0.070   -0.093   -3.164  3.563  0.030 
 H4 #19     C12 #15     2.830    0.221    0.488   -0.267    1.793  3.599  0.028 
 H5 #20     S1 #1       3.910   -0.045    0.047   -0.092    0.000  3.929  0.044 
 H5 #20     S2 #2       3.672    0.007    0.178   -0.171    0.000  4.159  0.038 
 H5 #20     C1 #3       2.949    0.125    0.338   -0.213    0.000  3.633  0.027 
 H5 #20     N1 #4       2.552    0.815    1.329   -0.514    0.000  3.563  0.030 
 H5 #20     C2 #5       3.162    0.064    0.224   -0.160    0.000  3.793  0.025 
 H5 #20     C3 #6       3.808   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H5 #20     C4 #7       2.696    0.735    1.181   -0.446    0.000  3.793  0.025 
 H5 #20     C6 #9       3.439   -0.010    0.084   -0.093    0.000  3.793  0.025 
 H5 #20     C12 #15     3.801   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H6 #21     N1 #4       3.850   -0.025    0.011   -0.036    0.000  3.563  0.030 
 H6 #21     C4 #7       3.347    0.005    0.116   -0.111    0.000  3.793  0.025 
 H6 #21     C6 #9       2.742    0.603    1.003   -0.400    0.000  3.793  0.025 
 H6 #21     C10 #13     2.721    0.394    0.737   -0.344    0.000  3.599  0.028 
 H7 #22     S2 #2       3.451    0.110    0.366   -0.255    0.000  4.159  0.038 
 H7 #22     C1 #3       3.560   -0.027    0.036   -0.063    0.000  3.633  0.027 
 H7 #22     N1 #4       3.499   -0.029    0.037   -0.067    0.000  3.563  0.030 
 H7 #22     C4 #7       3.157    0.066    0.228   -0.162    0.000  3.793  0.025 
 H7 #22     C6 #9       2.940    0.242    0.498   -0.256    0.000  3.793  0.025 
 H7 #22     C10 #13     3.121    0.021    0.162   -0.142    0.000  3.599  0.028 
 H8 #23     N1 #4       2.813    0.220    0.496   -0.275    0.000  3.563  0.030 
 H8 #23     C3 #6       3.239    0.033    0.171   -0.137    0.000  3.793  0.025 
 H8 #23     C4 #7       2.914    0.276    0.547   -0.271    0.000  3.793  0.025 
 H8 #23     C5 #8       3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H8 #23     C9 #12      3.465   -0.012    0.076   -0.089    0.000  3.793  0.025 
 H8 #23     C11 #14     3.746   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H9 #24     S1 #1       4.346   -0.034    0.012   -0.046    0.000  3.929  0.044 
 H9 #24     N1 #4       3.431   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H9 #24     C3 #6       2.649    0.891    1.390   -0.499    0.000  3.793  0.025 
 H9 #24     C4 #7       4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H9 #24     H4 #19      2.526    0.033    0.156   -0.124    0.000  2.970  0.022 
 H10 #25    N1 #4       2.898    0.131    0.358   -0.227    0.000  3.563  0.030 
 H10 #25    C3 #6       3.195    0.049    0.199   -0.150    0.000  3.793  0.025 
 H10 #25    C4 #7       3.035    0.146    0.355   -0.209    0.000  3.793  0.025 
 H10 #25    C5 #8       4.056   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H10 #25    C8 #11      3.881   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H10 #25    C9 #12      2.919    0.268    0.536   -0.268    0.000  3.793  0.025 
 H10 #25    H3 #18      2.684   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H11 #26    C5 #8       2.806    0.456    0.801   -0.345    0.000  3.793  0.025 
 H11 #26    C7 #10      3.286    0.019    0.144   -0.125    0.000  3.793  0.025 
 H11 #26    C11 #14     2.800    0.261    0.546   -0.286    0.000  3.599  0.028 
 H11 #26    H6 #21      2.655   -0.002    0.087   -0.090    0.000  2.970  0.022 
 H11 #26    H7 #22      2.585    0.013    0.120   -0.107    0.000  2.970  0.022 
 H12 #27    C5 #8       2.932    0.252    0.513   -0.261    0.000  3.793  0.025 
 H12 #27    C7 #10      3.144    0.073    0.240   -0.167    0.000  3.793  0.025 
 H12 #27    C11 #14     3.059    0.044    0.206   -0.162    0.000  3.599  0.028 
 H12 #27    H6 #21      2.448    0.072    0.224   -0.151    0.000  2.970  0.022 
 H13 #28    C5 #8       3.454   -0.011    0.079   -0.091    0.000  3.793  0.025 
 H13 #28    C7 #10      2.599    1.091    1.654   -0.564    0.000  3.793  0.025 
 H13 #28    C8 #11      3.987   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H13 #28    H1 #16      2.339    0.166    0.370   -0.203    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JADLIJ

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           3
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    S1 #2        15    S2 #3        15    S3 #4        16
 C1 #5         3    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    H1 #12        5
 H2 #13        5    H3 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     S1 #2       S      S2 #3       S      S3 #4       S=C 
 C1 #5       CSS    C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     H1 #12      HC  
 H2 #13      HC     H3 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    S1 #2     -0.102    S2 #3     -0.141    S3 #4     -0.380
 C1 #5      0.435    C2 #6      0.086    C3 #7     -0.150    C4 #8     -0.150
 C5 #9      0.177    C6 #10    -0.150    C7 #11     0.102    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    S1 #2      0.000    S2 #3      0.000    S3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     24.70380
 
 Bond Stretching          1.77406
 Angle Bending            3.61925
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24709
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.40000
     Total Torsion       -0.40000
 Nonbonded
     vdW Repulsion       31.85837
     vdW Attraction     -15.98007
     Net vdW             15.87830
 Electrostatic            3.58510
 
     RMS gradient =  2.73E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C5 #9         12   37     0      1.720    1.721   -0.001     0.000     3.378
 S1 #2      S2 #3         15   15     0      2.041    2.050   -0.009     0.016     2.531
 S1 #2      C7 #11        15   37     0      1.771    1.765    0.006     0.008     3.565
 S2 #3      C1 #5         15    3     0      1.771    1.748    0.023     0.127     3.536
 S3 #4      C1 #5         16    3     0      1.676    1.665    0.011     0.041     4.735
 C1 #5      C2 #6          3   37     1      1.488    1.457    0.031     0.289     4.488
 C2 #6      C3 #7         37   37     0      1.401    1.374    0.027     0.270     5.573
 C2 #6      C7 #11        37   37     0      1.401    1.374    0.027     0.283     5.573
 C3 #7      C4 #8         37   37     0      1.398    1.374    0.024     0.229     5.573
 C3 #7      H1 #12        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #8      C5 #9         37   37     0      1.396    1.374    0.022     0.179     5.573
 C4 #8      H2 #13        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #9      C6 #10        37   37     0      1.393    1.374    0.019     0.144     5.573
 C6 #10     C7 #11        37   37     0      1.395    1.374    0.021     0.175     5.573
 C6 #10     H3 #14        37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     1.7741


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #2      C7    15   15   37    0      95.596    100.790     -5.194      0.834      1.361
 S1   S2 #3      C1    15   15    3    0      97.728     99.399     -1.671      0.087      1.403
 S2   C1 #5      S3    15    3   16    0     120.822    124.329     -3.507      0.271      0.981
 S2   C1 #5      C2    15    3   37    1     113.336    113.305      0.031      0.000      1.037
 S3   C1 #5      C2    16    3   37    1     125.841    121.415      4.426      0.389      0.934
 C1   C2 #6      C3     3   37   37    1     124.314    114.475      9.839      1.577      0.798
 C1   C2 #6      C7     3   37   37    1     116.081    114.475      1.606      0.045      0.798
 C3   C2 #6      C7    37   37   37    0     119.605    119.977     -0.372      0.002      0.669
 C2   C3 #7      C4    37   37   37    0     119.727    119.977     -0.250      0.001      0.669
 C2   C3 #7      H1    37   37    5    0     121.634    120.571      1.063      0.014      0.563
 C4   C3 #7      H1    37   37    5    0     118.639    120.571     -1.932      0.047      0.563
 C3   C4 #8      C5    37   37   37    0     120.069    119.977      0.092      0.000      0.669
 C3   C4 #8      H2    37   37    5    0     119.627    120.571     -0.944      0.011      0.563
 C5   C4 #8      H2    37   37    5    0     120.304    120.571     -0.267      0.001      0.563
 CL1  C5 #9      C4    12   37   37    0     119.667    118.495      1.172      0.028      0.950
 CL1  C5 #9      C6    12   37   37    0     119.718    118.495      1.223      0.031      0.950
 C4   C5 #9      C6    37   37   37    0     120.615    119.977      0.638      0.006      0.669
 C5   C6 #10     C7    37   37   37    0     119.272    119.977     -0.705      0.007      0.669
 C5   C6 #10     H3    37   37    5    0     120.174    120.571     -0.397      0.002      0.563
 C7   C6 #10     H3    37   37    5    0     120.553    120.571     -0.018      0.000      0.563
 S1   C7 #11     C2    15   37   37    0     117.258    121.037     -3.779      0.243      0.755
 S1   C7 #11     C6    15   37   37    0     122.030    121.037      0.993      0.016      0.755
 C2   C7 #11     C6    37   37   37    0     120.712    119.977      0.735      0.008      0.669

     TOTAL ANGLE STRAIN ENERGY =     3.6192


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #2      C7    15   15   37    0      95.596     -5.194     -0.009      0.030      0.250
 C7   S1 #2      S2    37   15   15    0      95.596     -5.194      0.006     -0.019      0.250
 S1   S2 #3      C1    15   15    3    0      97.728     -1.671     -0.009      0.010      0.250
 C1   S2 #3      S1     3   15   15    0      97.728     -1.671      0.023     -0.024      0.250
 S2   C1 #5      S3    15    3   16    0     120.822     -3.507      0.023     -0.101      0.500
 S3   C1 #5      S2    16    3   15    0     120.822     -3.507      0.011     -0.049      0.500
 S2   C1 #5      C2    15    3   37    2     113.336      0.031      0.023      0.001      0.500
 C2   C1 #5      S2    37    3   15    2     113.336      0.031      0.031      0.001      0.300
 S3   C1 #5      C2    16    3   37    2     125.841      4.426      0.011      0.062      0.500
 C2   C1 #5      S3    37    3   16    2     125.841      4.426      0.031      0.103      0.300
 C1   C2 #6      C3     3   37   37    1     124.314      9.839      0.031      0.136      0.179
 C3   C2 #6      C1    37   37    3    1     124.314      9.839      0.027      0.143      0.217
 C1   C2 #6      C7     3   37   37    1     116.081      1.606      0.031      0.022      0.179
 C7   C2 #6      C1    37   37    3    1     116.081      1.606      0.027      0.024      0.217
 C3   C2 #6      C7    37   37   37    0     119.605     -0.372      0.027      0.010     -0.411
 C7   C2 #6      C3    37   37   37    0     119.605     -0.372      0.027      0.010     -0.411
 C2   C3 #7      C4    37   37   37    0     119.727     -0.250      0.027      0.007     -0.411
 C4   C3 #7      C2    37   37   37    0     119.727     -0.250      0.024      0.006     -0.411
 C2   C3 #7      H1    37   37    5    0     121.634      1.063      0.027      0.018      0.250
 H1   C3 #7      C2     5   37   37    0     121.634      1.063      0.003      0.003      0.279
 C4   C3 #7      H1    37   37    5    0     118.639     -1.932      0.024     -0.030      0.250
 H1   C3 #7      C4     5   37   37    0     118.639     -1.932      0.003     -0.005      0.279
 C3   C4 #8      C5    37   37   37    0     120.069      0.092      0.024     -0.002     -0.411
 C5   C4 #8      C3    37   37   37    0     120.069      0.092      0.022     -0.002     -0.411
 C3   C4 #8      H2    37   37    5    0     119.627     -0.944      0.024     -0.015      0.250
 H2   C4 #8      C3     5   37   37    0     119.627     -0.944      0.004     -0.003      0.279
 C5   C4 #8      H2    37   37    5    0     120.304     -0.267      0.022     -0.004      0.250
 H2   C4 #8      C5     5   37   37    0     120.304     -0.267      0.004     -0.001      0.279
 CL1  C5 #9      C4    12   37   37    0     119.667      1.172     -0.001     -0.002      0.500
 C4   C5 #9      CL1   37   37   12    0     119.667      1.172      0.022      0.019      0.300
 CL1  C5 #9      C6    12   37   37    0     119.718      1.223     -0.001     -0.002      0.500
 C6   C5 #9      CL1   37   37   12    0     119.718      1.223      0.019      0.018      0.300
 C4   C5 #9      C6    37   37   37    0     120.615      0.638      0.022     -0.014     -0.411
 C6   C5 #9      C4    37   37   37    0     120.615      0.638      0.019     -0.013     -0.411
 C5   C6 #10     C7    37   37   37    0     119.272     -0.705      0.019      0.014     -0.411
 C7   C6 #10     C5    37   37   37    0     119.272     -0.705      0.021      0.016     -0.411
 C5   C6 #10     H3    37   37    5    0     120.174     -0.397      0.019     -0.005      0.250
 H3   C6 #10     C5     5   37   37    0     120.174     -0.397      0.003     -0.001      0.279
 C7   C6 #10     H3    37   37    5    0     120.553     -0.018      0.021      0.000      0.250
 H3   C6 #10     C7     5   37   37    0     120.553     -0.018      0.003      0.000      0.279
 S1   C7 #11     C2    15   37   37    0     117.258     -3.779      0.006     -0.035      0.650
 C2   C7 #11     S1    37   37   15    0     117.258     -3.779      0.027     -0.067      0.259
 S1   C7 #11     C6    15   37   37    0     122.030      0.993      0.006      0.009      0.650
 C6   C7 #11     S1    37   37   15    0     122.030      0.993      0.021      0.014      0.259
 C2   C7 #11     C6    37   37   37    0     120.712      0.735      0.027     -0.021     -0.411
 C6   C7 #11     C2    37   37   37    0     120.712      0.735      0.021     -0.016     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2471


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C1   S3   C2 #6         15  3 16 37         0.000       0.000      0.130
 S2   C1   C2   S3 #4         15  3 37 16         0.000       0.000      0.130
 S3   C1   C2   S2 #3         16  3 37 15         0.000       0.000      0.130
 C1   C2   C3   C7 #11         3 37 37 37         0.000       0.000      0.027
 C1   C2   C7   C3 #7          3 37 37 37         0.000       0.000      0.027
 C3   C2   C7   C1 #5         37 37 37  3         0.000       0.000      0.027
 C2   C3   C4   H1 #12        37 37 37  5         0.000       0.000      0.015
 C2   C3   H1   C4 #8         37 37  5 37         0.000       0.000      0.015
 C4   C3   H1   C2 #6         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H2 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #9         37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #7         37 37  5 37         0.000       0.000      0.015
 CL1  C5   C4   C6 #10        12 37 37 37         0.000       0.000      0.035
 CL1  C5   C6   C4 #8         12 37 37 37         0.000       0.000      0.035
 C4   C5   C6   CL1 #1        37 37 37 12         0.000       0.000      0.035
 C5   C6   C7   H3 #14        37 37 37  5         0.000       0.000      0.015
 C5   C6   H3   C7 #11        37 37  5 37         0.000       0.000      0.015
 C7   C6   H3   C5 #9         37 37  5 37         0.000       0.000      0.015
 S1   C7   C2   C6 #10        15 37 37 37         0.000       0.000      0.025
 S1   C7   C6   C2 #6         15 37 37 37         0.000       0.000      0.025
 C2   C7   C6   S1 #2         37 37 37 15         0.000       0.000      0.025

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C5 #9      C4 #8      C3       12  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 CL1  C5 #9      C4 #8      H2       12  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 CL1  C5 #9      C6 #10     C7       12  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 CL1  C5 #9      C6 #10     H3       12  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 S1   S2 #3      C1 #5      S3       15  15   3  16     0     180.000     0.000   0.000   1.423   0.000
 S1   S2 #3      C1 #5      C2       15  15   3  37     2       0.000     0.000   0.000   1.423   0.000
 S1   C7 #11     C2 #6      C1       15  37  37   3     0       0.000     0.000   0.000   7.000   0.000
 S1   C7 #11     C2 #6      C3       15  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 S1   C7 #11     C6 #10     C5       15  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C7 #11     C6 #10     H3       15  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 S2   S1 #2      C7 #11     C2       15  15  37  37     0       0.000     0.000   0.000   1.300   0.000
 S2   S1 #2      C7 #11     C6       15  15  37  37     0    -180.000     0.000   0.000   1.300   0.000
 S2   C1 #5      C2 #6      C3       15   3  37  37     1     180.000     0.000   0.000   2.500   0.000
 S2   C1 #5      C2 #6      C7       15   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 S3   C1 #5      C2 #6      C3       16   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 S3   C1 #5      C2 #6      C7       16   3  37  37     1     180.000     0.000   0.000   2.500   0.000
 C1   S2 #3      S1 #2      C7        3  15  15  37     0       0.000    -0.400  -1.400  -8.300   1.000
 C1   C2 #6      C3 #7      C4        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H1        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #6      C7 #11     C6        3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C7 #11     C6 #10     C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C7 #11     C6 #10     H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #6      C7 #11     C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C3 #7      C2 #6      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H1       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C2 #6      C3 #7      H1       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 H1   C3 #7      C4 #8      H2        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.4000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.463    15.878    31.858   -15.980     3.585     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S3 #4      S1 #2       4.518   -0.263    0.271   -0.533    2.103  4.529  0.263 
 C2 #6      CL1 #1      4.512   -0.111    0.045   -0.156   -1.111  4.142  0.136 
 C3 #7      CL1 #1      4.000   -0.130    0.212   -0.342    1.632  4.142  0.136 
 C3 #7      S1 #2       4.029   -0.109    0.292   -0.401    0.930  4.286  0.134 
 C3 #7      S2 #3       4.077   -0.119    0.252   -0.371    1.277  4.286  0.134 
 C3 #7      S3 #4       3.265    2.696    4.614   -1.919    4.282  4.459  0.128 
 C4 #8      S1 #2       4.556   -0.118    0.061   -0.179    1.098  4.286  0.134 
 C4 #8      S2 #3       5.124   -0.070    0.013   -0.083    1.357  4.286  0.134 
 C4 #8      S3 #4       4.663   -0.119    0.072   -0.191    4.016  4.459  0.128 
 C4 #8      C1 #5       3.817   -0.050    0.162   -0.212   -4.200  4.095  0.067 
 C5 #9      S1 #2       4.059   -0.116    0.266   -0.381   -1.089  4.286  0.134 
 C5 #9      S2 #3       5.170   -0.066    0.011   -0.078   -1.588  4.286  0.134 
 C5 #9      C1 #5       4.277   -0.062    0.038   -0.101    5.906  4.095  0.067 
 C5 #9      C2 #6       2.792    3.995    5.857   -1.862    1.337  4.193  0.068 
 C6 #10     S2 #3       4.204   -0.132    0.171   -0.303    1.238  4.286  0.134 
 C6 #10     S3 #4       5.243   -0.073    0.015   -0.088    3.576  4.459  0.128 
 C6 #10     C1 #5       3.754   -0.037    0.199   -0.236   -4.270  4.095  0.067 
 C6 #10     C3 #7       2.806    3.810    5.616   -1.806    1.962  4.193  0.068 
 C7 #11     CL1 #1      3.990   -0.129    0.219   -0.348   -1.107  4.142  0.136 
 C7 #11     S3 #4       4.046   -0.051    0.431   -0.482   -2.345  4.459  0.128 
 C7 #11     C4 #8       2.786    4.077    5.965   -1.888   -1.337  4.193  0.068 
 H1 #12     S3 #4       2.925    1.278    2.017   -0.739   -6.363  4.159  0.038 
 H1 #12     C1 #5       2.826    0.257    0.536   -0.280    5.648  3.633  0.027 
 H1 #12     C5 #9       3.396   -0.004    0.097   -0.101    1.919  3.793  0.025 
 H1 #12     C6 #10      3.893   -0.024    0.018   -0.041   -1.895  3.793  0.025 
 H1 #12     C7 #11      3.419   -0.007    0.090   -0.097    1.093  3.793  0.025 
 H2 #13     CL1 #1      2.850    0.595    1.178   -0.583   -2.280  3.713  0.053 
 H2 #13     C2 #6       3.405   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H2 #13     C6 #10      3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #13     C7 #11      3.874   -0.024    0.019   -0.043    1.288  3.793  0.025 
 H2 #13     H1 #12      2.458    0.067    0.214   -0.148    2.235  2.970  0.022 
 H3 #14     CL1 #1      2.847    0.606    1.193   -0.588   -2.283  3.713  0.053 
 H3 #14     S1 #2       2.942    0.709    1.288   -0.580   -1.267  3.929  0.044 
 H3 #14     C2 #6       3.417   -0.007    0.090   -0.097    0.929  3.793  0.025 
 H3 #14     C3 #7       3.893   -0.024    0.018   -0.041   -1.895  3.793  0.025 
 H3 #14     C4 #8       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JADXER

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           5
 SUBRING  1 has  4 PI electrons

 RING  3 HAS   1 SUBRINGS
       PI PAIR ON O OR S           6
       PI PAIR ON O OR S           7
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2        32    O3 #3        32    O4 #4         6
 O5 #5         6    O6 #6         6    O7 #7         6    N1 #8        45
 C1 #9        22    C2 #10       22    C3 #11        1    C4 #12        1
 C5 #13        1    C6 #14        1    C7 #15        1    C8 #16        1
 C9 #17        1    C10 #18       1    C11 #19       1    C12 #20       1
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 H16 #33       5    H17 #34       5    H18 #35       5    H19 #36       5
 H5 #37        5    H6 #38        5    H10 #39       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       O2N    O3 #3       O2N    O4 #4       OR  
 O5 #5       OR     O6 #6       OR     O7 #7       OR     N1 #8       NO2 
 C1 #9       CR3R   C2 #10      CR3R   C3 #11      CR     C4 #12      CR  
 C5 #13      CR     C6 #14      CR     C7 #15      CR     C8 #16      CR  
 C9 #17      CR     C10 #18     CR     C11 #19     CR     C12 #20     CR  
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 H16 #33     HC     H17 #34     HC     H18 #35     HC     H19 #36     HC  
 H5 #37      HC     H6 #38      HC     H10 #39     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.296    O2 #2     -0.520    O3 #3     -0.520    O4 #4     -0.560
 O5 #5     -0.560    O6 #6     -0.560    O7 #7     -0.560    N1 #8      0.875
 C1 #9      0.213    C2 #10    -0.047    C3 #11     0.375    C4 #12     0.280
 C5 #13     0.280    C6 #14     0.280    C7 #15     0.560    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.560    C11 #19    0.000    C12 #20    0.000
 H1 #21     0.100    H2 #22     0.100    H3 #23     0.000    H4 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.000    H17 #34    0.000    H18 #35    0.000    H19 #36    0.000
 H5 #37     0.000    H6 #38     0.000    H10 #39    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    O6 #6      0.000    O7 #7      0.000    N1 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    C12 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.000    H17 #34    0.000    H18 #35    0.000    H19 #36    0.000
 H5 #37     0.000    H6 #38     0.000    H10 #39    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     60.29233
 
 Bond Stretching          1.38484
 Angle Bending            6.35386
 Out-of-Plane Bending     0.05297
 Stretch-Bend             0.14215
 Bond Torsion
     Rotatable Bonds      8.08606
     Ring Bonds          20.42745
     Total Torsion       28.51350
 Nonbonded
     vdW Repulsion       49.24118
     vdW Attraction     -36.82287
     Net vdW             12.41831
 Electrostatic           11.42670
 
     RMS gradient =  2.74E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #9          6   22     0      1.440    1.433    0.007     0.016     4.556
 O1 #1      C2 #10         6   22     0      1.438    1.433    0.005     0.010     4.556
 O2 #2      N1 #8         32   45     0      1.236    1.233    0.003     0.006     9.420
 O3 #3      N1 #8         32   45     0      1.238    1.233    0.005     0.014     9.420
 O4 #4      C3 #11         6    1     0      1.438    1.418    0.020     0.137     5.047
 O4 #4      C7 #15         6    1     0      1.432    1.418    0.014     0.065     5.047
 O5 #5      C4 #12         6    1     0      1.435    1.418    0.017     0.101     5.047
 O5 #5      C7 #15         6    1     0      1.431    1.418    0.013     0.063     5.047
 O6 #6      C5 #13         6    1     0      1.432    1.418    0.014     0.069     5.047
 O6 #6      C10 #18        6    1     0      1.438    1.418    0.020     0.141     5.047
 O7 #7      C6 #14         6    1     0      1.427    1.418    0.009     0.030     5.047
 O7 #7      C10 #18        6    1     0      1.432    1.418    0.014     0.069     5.047
 N1 #8      C1 #9         45   22     0      1.461    1.452    0.009     0.024     4.311
 C1 #9      C2 #10        22   22     0      1.507    1.499    0.008     0.018     3.969
 C1 #9      H1 #21        22    5     0      1.078    1.082   -0.004     0.007     5.191
 C2 #10     C3 #11        22    1     0      1.495    1.482    0.013     0.049     4.286
 C2 #10     H2 #22        22    5     0      1.081    1.082   -0.001     0.000     5.191
 C3 #11     C4 #12         1    1     0      1.523    1.508    0.015     0.065     4.258
 C3 #11     H3 #23         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #12     C5 #13         1    1     0      1.532    1.508    0.024     0.165     4.258
 C4 #12     H4 #24         1    5     0      1.098    1.093    0.005     0.007     4.766
 C5 #13     C6 #14         1    1     0      1.514    1.508    0.006     0.009     4.258
 C5 #13     H5 #37         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #14     H7 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #14     H6 #38         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #15     C8 #16         1    1     0      1.523    1.508    0.015     0.066     4.258
 C7 #15     C9 #17         1    1     0      1.523    1.508    0.015     0.067     4.258
 C8 #16     H8 #26         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #16     H9 #27         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     H10 #39        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #17     H11 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #17     H12 #29        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #17     H13 #30        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #18    C11 #19        1    1     0      1.522    1.508    0.014     0.061     4.258
 C10 #18    C12 #20        1    1     0      1.526    1.508    0.018     0.092     4.258
 C11 #19    H14 #31        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #19    H15 #32        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #19    H16 #33        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #20    H17 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #20    H18 #35        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #20    H19 #36        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.3848


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2    22    6   22    3      63.139     58.680      4.459      0.102      0.242
 C3   O4 #4      C7     1    6    1    0     105.730    106.926     -1.196      0.038      1.197
 C4   O5 #5      C7     1    6    1    0     105.379    106.926     -1.547      0.063      1.197
 C5   O6 #6      C10    1    6    1    0     106.141    106.926     -0.785      0.016      1.197
 C6   O7 #7      C10    1    6    1    0     104.649    106.926     -2.277      0.138      1.197
 O2   N1 #8      O3    32   45   32    0     126.284    128.036     -1.752      0.100      1.467
 O2   N1 #8      C1    32   45   22    0     117.039    117.503     -0.464      0.006      1.293
 O3   N1 #8      C1    32   45   22    0     116.622    117.503     -0.881      0.022      1.293
 O1   C1 #9      N1     6   22   45    0     111.412    108.368      3.044      0.283      1.422
 O1   C1 #9      C2     6   22   22    3      58.380     60.711     -2.331      0.025      0.205
 O1   C1 #9      H1     6   22    5    0     118.921    117.836      1.085      0.017      0.683
 N1   C1 #9      C2    45   22   22    0     118.316    114.380      3.936      0.338      1.022
 N1   C1 #9      H1    45   22    5    0     114.523    112.000      2.523      0.091      0.665
 C2   C1 #9      H1    22   22    5    0     122.631    117.875      4.756      0.280      0.583
 O1   C2 #10     C1     6   22   22    3      58.481     60.711     -2.230      0.023      0.205
 O1   C2 #10     C3     6   22    1    0     114.848    113.545      1.303      0.043      1.179
 O1   C2 #10     H2     6   22    5    0     115.877    117.836     -1.959      0.058      0.683
 C1   C2 #10     C3    22   22    1    0     121.807    118.246      3.561      0.236      0.871
 C1   C2 #10     H2    22   22    5    0     120.232    117.875      2.357      0.070      0.583
 C3   C2 #10     H2     1   22    5    0     113.542    111.788      1.754      0.040      0.604
 O4   C3 #11     C2     6    1   22    0     110.314    108.913      1.401      0.055      1.287
 O4   C3 #11     C4     6    1    1    0     102.711    108.133     -5.422      0.664      0.992
 O4   C3 #11     H3     6    1    5    0     107.392    108.577     -1.185      0.024      0.781
 C2   C3 #11     C4    22    1    1    0     114.324    110.125      4.199      0.376      1.001
 C2   C3 #11     H3    22    1    5    0     110.260    110.380     -0.120      0.000      0.618
 C4   C3 #11     H3     1    1    5    0     111.394    110.549      0.845      0.010      0.636
 O5   C4 #12     C3     6    1    1    0     103.410    108.133     -4.723      0.501      0.992
 O5   C4 #12     C5     6    1    1    0     110.081    108.133      1.948      0.081      0.992
 O5   C4 #12     H4     6    1    5    0     107.749    108.577     -0.828      0.012      0.781
 C3   C4 #12     C5     1    1    1    0     114.000    109.608      4.392      0.349      0.851
 C3   C4 #12     H4     1    1    5    0     110.152    110.549     -0.397      0.002      0.636
 C5   C4 #12     H4     1    1    5    0     111.028    110.549      0.479      0.003      0.636
 O6   C5 #13     C4     6    1    1    0     110.927    108.133      2.794      0.166      0.992
 O6   C5 #13     C6     6    1    1    0     104.132    108.133     -4.001      0.358      0.992
 O6   C5 #13     H5     6    1    5    0     109.700    108.577      1.123      0.021      0.781
 C4   C5 #13     C6     1    1    1    0     112.462    109.608      2.854      0.149      0.851
 C4   C5 #13     H5     1    1    5    0     109.527    110.549     -1.022      0.015      0.636
 C6   C5 #13     H5     1    1    5    0     109.972    110.549     -0.577      0.005      0.636
 O7   C6 #14     C5     6    1    1    0     103.547    108.133     -4.586      0.472      0.992
 O7   C6 #14     H7     6    1    5    0     107.962    108.577     -0.615      0.006      0.781
 O7   C6 #14     H6     6    1    5    0     110.538    108.577      1.961      0.065      0.781
 C5   C6 #14     H7     1    1    5    0     111.175    110.549      0.626      0.005      0.636
 C5   C6 #14     H6     1    1    5    0     114.836    110.549      4.287      0.249      0.636
 H7   C6 #14     H6     5    1    5    0     108.530    108.836     -0.306      0.001      0.516
 O4   C7 #15     O5     6    1    6    0     109.736    111.368     -1.632      0.068      1.156
 O4   C7 #15     C8     6    1    1    0     109.276    108.133      1.143      0.028      0.992
 O4   C7 #15     C9     6    1    1    0     108.549    108.133      0.416      0.004      0.992
 O5   C7 #15     C8     6    1    1    0     108.628    108.133      0.495      0.005      0.992
 O5   C7 #15     C9     6    1    1    0     109.265    108.133      1.132      0.028      0.992
 C8   C7 #15     C9     1    1    1    0     111.373    109.608      1.765      0.057      0.851
 C7   C8 #16     H8     1    1    5    0     110.501    110.549     -0.048      0.000      0.636
 C7   C8 #16     H9     1    1    5    0     111.312    110.549      0.763      0.008      0.636
 C7   C8 #16     H10    1    1    5    0     111.317    110.549      0.768      0.008      0.636
 H8   C8 #16     H9     5    1    5    0     107.171    108.836     -1.665      0.032      0.516
 H8   C8 #16     H10    5    1    5    0     107.126    108.836     -1.710      0.033      0.516
 H9   C8 #16     H10    5    1    5    0     109.239    108.836      0.403      0.002      0.516
 C7   C9 #17     H11    1    1    5    0     111.313    110.549      0.764      0.008      0.636
 C7   C9 #17     H12    1    1    5    0     110.502    110.549     -0.047      0.000      0.636
 C7   C9 #17     H13    1    1    5    0     111.313    110.549      0.764      0.008      0.636
 H11  C9 #17     H12    5    1    5    0     107.179    108.836     -1.657      0.031      0.516
 H11  C9 #17     H13    5    1    5    0     109.247    108.836      0.411      0.002      0.516
 H12  C9 #17     H13    5    1    5    0     107.111    108.836     -1.725      0.034      0.516
 O6   C10 #18    O7     6    1    6    0     109.344    111.368     -2.024      0.105      1.156
 O6   C10 #18    C11    6    1    1    0     109.460    108.133      1.327      0.038      0.992
 O6   C10 #18    C12    6    1    1    0     108.563    108.133      0.430      0.004      0.992
 O7   C10 #18    C11    6    1    1    0     108.811    108.133      0.678      0.010      0.992
 O7   C10 #18    C12    6    1    1    0     109.724    108.133      1.591      0.054      0.992
 C11  C10 #18    C12    1    1    1    0     110.919    109.608      1.311      0.032      0.851
 C10  C11 #19    H14    1    1    5    0     110.603    110.549      0.054      0.000      0.636
 C10  C11 #19    H15    1    1    5    0     111.332    110.549      0.783      0.008      0.636
 C10  C11 #19    H16    1    1    5    0     111.294    110.549      0.745      0.008      0.636
 H14  C11 #19    H15    5    1    5    0     107.243    108.836     -1.593      0.029      0.516
 H14  C11 #19    H16    5    1    5    0     106.959    108.836     -1.877      0.040      0.516
 H15  C11 #19    H16    5    1    5    0     109.231    108.836      0.395      0.002      0.516
 C10  C12 #20    H17    1    1    5    0     111.238    110.549      0.689      0.007      0.636
 C10  C12 #20    H18    1    1    5    0     111.206    110.549      0.657      0.006      0.636
 C10  C12 #20    H19    1    1    5    0     110.845    110.549      0.296      0.001      0.636
 H17  C12 #20    H18    5    1    5    0     109.216    108.836      0.380      0.002      0.516
 H17  C12 #20    H19    5    1    5    0     107.179    108.836     -1.657      0.031      0.516
 H18  C12 #20    H19    5    1    5    0     106.981    108.836     -1.855      0.039      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.3539


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2    22    6   22    5      63.139      4.459      0.007      0.024      0.300
 C2   O1 #1      C1    22    6   22    5      63.139      4.459      0.005      0.018      0.300
 C3   O4 #4      C7     1    6    1    0     105.730     -1.196      0.020     -0.018      0.309
 C7   O4 #4      C3     1    6    1    0     105.730     -1.196      0.014     -0.013      0.309
 C4   O5 #5      C7     1    6    1    0     105.379     -1.547      0.017     -0.020      0.309
 C7   O5 #5      C4     1    6    1    0     105.379     -1.547      0.013     -0.016      0.309
 C5   O6 #6      C10    1    6    1    0     106.141     -0.785      0.014     -0.009      0.309
 C10  O6 #6      C5     1    6    1    0     106.141     -0.785      0.020     -0.012      0.309
 C6   O7 #7      C10    1    6    1    0     104.649     -2.277      0.009     -0.016      0.309
 C10  O7 #7      C6     1    6    1    0     104.649     -2.277      0.014     -0.025      0.309
 O2   N1 #8      O3    32   45   32    0     126.284     -1.752      0.003     -0.004      0.300
 O3   N1 #8      O2    32   45   32    0     126.284     -1.752      0.005     -0.006      0.300
 O2   N1 #8      C1    32   45   22    0     117.039     -0.464      0.003     -0.001      0.300
 C1   N1 #8      O2    22   45   32    0     117.039     -0.464      0.009     -0.003      0.300
 O3   N1 #8      C1    32   45   22    0     116.622     -0.881      0.005     -0.003      0.300
 C1   N1 #8      O3    22   45   32    0     116.622     -0.881      0.009     -0.006      0.300
 O1   C1 #9      N1     6   22   45    0     111.412      3.044      0.007      0.016      0.300
 N1   C1 #9      O1    45   22    6    0     111.412      3.044      0.009      0.021      0.300
 O1   C1 #9      C2     6   22   22    5      58.380     -2.331      0.007     -0.012      0.300
 C2   C1 #9      O1    22   22    6    5      58.380     -2.331      0.008     -0.014      0.300
 O1   C1 #9      H1     6   22    5    0     118.921      1.085      0.007      0.006      0.300
 H1   C1 #9      O1     5   22    6    0     118.921      1.085     -0.004     -0.001      0.100
 N1   C1 #9      C2    45   22   22    0     118.316      3.936      0.009      0.027      0.300
 C2   C1 #9      N1    22   22   45    0     118.316      3.936      0.008      0.024      0.300
 N1   C1 #9      H1    45   22    5    0     114.523      2.523      0.009      0.017      0.300
 H1   C1 #9      N1     5   22   45    0     114.523      2.523     -0.004     -0.003      0.100
 C2   C1 #9      H1    22   22    5    0     122.631      4.756      0.008      0.010      0.108
 H1   C1 #9      C2     5   22   22    0     122.631      4.756     -0.004     -0.010      0.181
 O1   C2 #10     C1     6   22   22    5      58.481     -2.230      0.005     -0.009      0.300
 C1   C2 #10     O1    22   22    6    5      58.481     -2.230      0.008     -0.013      0.300
 O1   C2 #10     C3     6   22    1    0     114.848      1.303      0.005      0.005      0.300
 C3   C2 #10     O1     1   22    6    0     114.848      1.303      0.013      0.013      0.300
 O1   C2 #10     H2     6   22    5    0     115.877     -1.959      0.005     -0.008      0.300
 H2   C2 #10     O1     5   22    6    0     115.877     -1.959     -0.001      0.000      0.100
 C1   C2 #10     C3    22   22    1    0     121.807      3.561      0.008      0.003      0.039
 C3   C2 #10     C1     1   22   22    0     121.807      3.561      0.013      0.023      0.199
 C1   C2 #10     H2    22   22    5    0     120.232      2.357      0.008      0.005      0.108
 H2   C2 #10     C1     5   22   22    0     120.232      2.357     -0.001     -0.001      0.181
 C3   C2 #10     H2     1   22    5    0     113.542      1.754      0.013      0.004      0.067
 H2   C2 #10     C3     5   22    1    0     113.542      1.754     -0.001     -0.001      0.174
 O4   C3 #11     C2     6    1   22    0     110.314      1.401      0.020      0.021      0.300
 C2   C3 #11     O4    22    1    6    0     110.314      1.401      0.013      0.013      0.300
 O4   C3 #11     C4     6    1    1    0     102.711     -5.422      0.020     -0.113      0.417
 C4   C3 #11     O4     1    1    6    0     102.711     -5.422      0.015     -0.035      0.173
 O4   C3 #11     H3     6    1    5    0     107.392     -1.185      0.020     -0.026      0.436
 H3   C3 #11     O4     5    1    6    0     107.392     -1.185      0.004      0.000      0.013
 C2   C3 #11     C4    22    1    1    0     114.324      4.199      0.013      0.040      0.300
 C4   C3 #11     C2     1    1   22    0     114.324      4.199      0.015      0.047      0.300
 C2   C3 #11     H3    22    1    5    0     110.260     -0.120      0.013     -0.001      0.267
 H3   C3 #11     C2     5    1   22    0     110.260     -0.120      0.004      0.000      0.055
 C4   C3 #11     H3     1    1    5    0     111.394      0.845      0.015      0.007      0.227
 H3   C3 #11     C4     5    1    1    0     111.394      0.845      0.004      0.001      0.070
 O5   C4 #12     C3     6    1    1    0     103.410     -4.723      0.017     -0.084      0.417
 C3   C4 #12     O5     1    1    6    0     103.410     -4.723      0.015     -0.030      0.173
 O5   C4 #12     C5     6    1    1    0     110.081      1.948      0.017      0.035      0.417
 C5   C4 #12     O5     1    1    6    0     110.081      1.948      0.024      0.020      0.173
 O5   C4 #12     H4     6    1    5    0     107.749     -0.828      0.017     -0.015      0.436
 H4   C4 #12     O5     5    1    6    0     107.749     -0.828      0.005      0.000      0.013
 C3   C4 #12     C5     1    1    1    0     114.000      4.392      0.015      0.034      0.206
 C5   C4 #12     C3     1    1    1    0     114.000      4.392      0.024      0.054      0.206
 C3   C4 #12     H4     1    1    5    0     110.152     -0.397      0.015     -0.003      0.227
 H4   C4 #12     C3     5    1    1    0     110.152     -0.397      0.005      0.000      0.070
 C5   C4 #12     H4     1    1    5    0     111.028      0.479      0.024      0.006      0.227
 H4   C4 #12     C5     5    1    1    0     111.028      0.479      0.005      0.000      0.070
 O6   C5 #13     C4     6    1    1    0     110.927      2.794      0.014      0.041      0.417
 C4   C5 #13     O6     1    1    6    0     110.927      2.794      0.024      0.029      0.173
 O6   C5 #13     C6     6    1    1    0     104.132     -4.001      0.014     -0.059      0.417
 C6   C5 #13     O6     1    1    6    0     104.132     -4.001      0.006     -0.010      0.173
 O6   C5 #13     H5     6    1    5    0     109.700      1.123      0.014      0.017      0.436
 H5   C5 #13     O6     5    1    6    0     109.700      1.123      0.003      0.000      0.013
 C4   C5 #13     C6     1    1    1    0     112.462      2.854      0.024      0.035      0.206
 C6   C5 #13     C4     1    1    1    0     112.462      2.854      0.006      0.008      0.206
 C4   C5 #13     H5     1    1    5    0     109.527     -1.022      0.024     -0.014      0.227
 H5   C5 #13     C4     5    1    1    0     109.527     -1.022      0.003     -0.001      0.070
 C6   C5 #13     H5     1    1    5    0     109.972     -0.577      0.006     -0.002      0.227
 H5   C5 #13     C6     5    1    1    0     109.972     -0.577      0.003      0.000      0.070
 O7   C6 #14     C5     6    1    1    0     103.547     -4.586      0.009     -0.044      0.417
 C5   C6 #14     O7     1    1    6    0     103.547     -4.586      0.006     -0.011      0.173
 O7   C6 #14     H7     6    1    5    0     107.962     -0.615      0.009     -0.006      0.436
 H7   C6 #14     O7     5    1    6    0     107.962     -0.615      0.003      0.000      0.013
 O7   C6 #14     H6     6    1    5    0     110.538      1.961      0.009      0.020      0.436
 H6   C6 #14     O7     5    1    6    0     110.538      1.961      0.000      0.000      0.013
 C5   C6 #14     H7     1    1    5    0     111.175      0.626      0.006      0.002      0.227
 H7   C6 #14     C5     5    1    1    0     111.175      0.626      0.003      0.000      0.070
 C5   C6 #14     H6     1    1    5    0     114.836      4.287      0.006      0.014      0.227
 H6   C6 #14     C5     5    1    1    0     114.836      4.287      0.000      0.000      0.070
 H7   C6 #14     H6     5    1    5    0     108.530     -0.306      0.003      0.000      0.115
 H6   C6 #14     H7     5    1    5    0     108.530     -0.306      0.000      0.000      0.115
 O4   C7 #15     O5     6    1    6    0     109.736     -1.632      0.014     -0.018      0.320
 O5   C7 #15     O4     6    1    6    0     109.736     -1.632      0.013     -0.017      0.320
 O4   C7 #15     C8     6    1    1    0     109.276      1.143      0.014      0.016      0.417
 C8   C7 #15     O4     1    1    6    0     109.276      1.143      0.015      0.007      0.173
 O4   C7 #15     C9     6    1    1    0     108.549      0.416      0.014      0.006      0.417
 C9   C7 #15     O4     1    1    6    0     108.549      0.416      0.015      0.003      0.173
 O5   C7 #15     C8     6    1    1    0     108.628      0.495      0.013      0.007      0.417
 C8   C7 #15     O5     1    1    6    0     108.628      0.495      0.015      0.003      0.173
 O5   C7 #15     C9     6    1    1    0     109.265      1.132      0.013      0.016      0.417
 C9   C7 #15     O5     1    1    6    0     109.265      1.132      0.015      0.007      0.173
 C8   C7 #15     C9     1    1    1    0     111.373      1.765      0.015      0.014      0.206
 C9   C7 #15     C8     1    1    1    0     111.373      1.765      0.015      0.014      0.206
 C7   C8 #16     H8     1    1    5    0     110.501     -0.048      0.015      0.000      0.227
 H8   C8 #16     C7     5    1    1    0     110.501     -0.048      0.003      0.000      0.070
 C7   C8 #16     H9     1    1    5    0     111.312      0.763      0.015      0.006      0.227
 H9   C8 #16     C7     5    1    1    0     111.312      0.763      0.002      0.000      0.070
 C7   C8 #16     H10    1    1    5    0     111.317      0.768      0.015      0.007      0.227
 H10  C8 #16     C7     5    1    1    0     111.317      0.768      0.002      0.000      0.070
 H8   C8 #16     H9     5    1    5    0     107.171     -1.665      0.003     -0.001      0.115
 H9   C8 #16     H8     5    1    5    0     107.171     -1.665      0.002     -0.001      0.115
 H8   C8 #16     H10    5    1    5    0     107.126     -1.710      0.003     -0.002      0.115
 H10  C8 #16     H8     5    1    5    0     107.126     -1.710      0.002     -0.001      0.115
 H9   C8 #16     H10    5    1    5    0     109.239      0.403      0.002      0.000      0.115
 H10  C8 #16     H9     5    1    5    0     109.239      0.403      0.002      0.000      0.115
 C7   C9 #17     H11    1    1    5    0     111.313      0.764      0.015      0.007      0.227
 H11  C9 #17     C7     5    1    1    0     111.313      0.764      0.002      0.000      0.070
 C7   C9 #17     H12    1    1    5    0     110.502     -0.047      0.015      0.000      0.227
 H12  C9 #17     C7     5    1    1    0     110.502     -0.047      0.003      0.000      0.070
 C7   C9 #17     H13    1    1    5    0     111.313      0.764      0.015      0.007      0.227
 H13  C9 #17     C7     5    1    1    0     111.313      0.764      0.002      0.000      0.070
 H11  C9 #17     H12    5    1    5    0     107.179     -1.657      0.002     -0.001      0.115
 H12  C9 #17     H11    5    1    5    0     107.179     -1.657      0.003     -0.002      0.115
 H11  C9 #17     H13    5    1    5    0     109.247      0.411      0.002      0.000      0.115
 H13  C9 #17     H11    5    1    5    0     109.247      0.411      0.002      0.000      0.115
 H12  C9 #17     H13    5    1    5    0     107.111     -1.725      0.003     -0.002      0.115
 H13  C9 #17     H12    5    1    5    0     107.111     -1.725      0.002     -0.001      0.115
 O6   C10 #18    O7     6    1    6    0     109.344     -2.024      0.020     -0.033      0.320
 O7   C10 #18    O6     6    1    6    0     109.344     -2.024      0.014     -0.023      0.320
 O6   C10 #18    C11    6    1    1    0     109.460      1.327      0.020      0.028      0.417
 C11  C10 #18    O6     1    1    6    0     109.460      1.327      0.014      0.008      0.173
 O6   C10 #18    C12    6    1    1    0     108.563      0.430      0.020      0.009      0.417
 C12  C10 #18    O6     1    1    6    0     108.563      0.430      0.018      0.003      0.173
 O7   C10 #18    C11    6    1    1    0     108.811      0.678      0.014      0.010      0.417
 C11  C10 #18    O7     1    1    6    0     108.811      0.678      0.014      0.004      0.173
 O7   C10 #18    C12    6    1    1    0     109.724      1.591      0.014      0.023      0.417
 C12  C10 #18    O7     1    1    6    0     109.724      1.591      0.018      0.012      0.173
 C11  C10 #18    C12    1    1    1    0     110.919      1.311      0.014      0.010      0.206
 C12  C10 #18    C11    1    1    1    0     110.919      1.311      0.018      0.012      0.206
 C10  C11 #19    H14    1    1    5    0     110.603      0.054      0.014      0.000      0.227
 H14  C11 #19    C10    5    1    1    0     110.603      0.054      0.002      0.000      0.070
 C10  C11 #19    H15    1    1    5    0     111.332      0.783      0.014      0.006      0.227
 H15  C11 #19    C10    5    1    1    0     111.332      0.783      0.002      0.000      0.070
 C10  C11 #19    H16    1    1    5    0     111.294      0.745      0.014      0.006      0.227
 H16  C11 #19    C10    5    1    1    0     111.294      0.745      0.002      0.000      0.070
 H14  C11 #19    H15    5    1    5    0     107.243     -1.593      0.002     -0.001      0.115
 H15  C11 #19    H14    5    1    5    0     107.243     -1.593      0.002     -0.001      0.115
 H14  C11 #19    H16    5    1    5    0     106.959     -1.877      0.002     -0.001      0.115
 H16  C11 #19    H14    5    1    5    0     106.959     -1.877      0.002     -0.001      0.115
 H15  C11 #19    H16    5    1    5    0     109.231      0.395      0.002      0.000      0.115
 H16  C11 #19    H15    5    1    5    0     109.231      0.395      0.002      0.000      0.115
 C10  C12 #20    H17    1    1    5    0     111.238      0.689      0.018      0.007      0.227
 H17  C12 #20    C10    5    1    1    0     111.238      0.689      0.002      0.000      0.070
 C10  C12 #20    H18    1    1    5    0     111.206      0.657      0.018      0.007      0.227
 H18  C12 #20    C10    5    1    1    0     111.206      0.657      0.002      0.000      0.070
 C10  C12 #20    H19    1    1    5    0     110.845      0.296      0.018      0.003      0.227
 H19  C12 #20    C10    5    1    1    0     110.845      0.296      0.003      0.000      0.070
 H17  C12 #20    H18    5    1    5    0     109.216      0.380      0.002      0.000      0.115
 H18  C12 #20    H17    5    1    5    0     109.216      0.380      0.002      0.000      0.115
 H17  C12 #20    H19    5    1    5    0     107.179     -1.657      0.002     -0.001      0.115
 H19  C12 #20    H17    5    1    5    0     107.179     -1.657      0.003     -0.001      0.115
 H18  C12 #20    H19    5    1    5    0     106.981     -1.855      0.002     -0.001      0.115
 H19  C12 #20    H18    5    1    5    0     106.981     -1.855      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1421


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   N1   O3   C1 #9         32 45 32 22         2.474       0.020      0.150
 O2   N1   C1   O3 #3         32 45 22 32        -2.239       0.016      0.150
 O3   N1   C1   O2 #2         32 45 22 32         2.231       0.016      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0530


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #9      N1 #8      O2        6  22  45  32     0     -70.646     0.000   0.000   0.000   0.000
 O1   C1 #9      N1 #8      O3        6  22  45  32     0     111.858     0.000   0.000   0.000   0.000
 O1   C1 #9      C2 #10     C3        6  22  22   1     0     101.520     0.185   0.000   0.000   0.236
 O1   C1 #9      C2 #10     H2        6  22  22   5     0    -103.602     0.195   0.000   0.000   0.236
 O1   C2 #10     C1 #9      N1        6  22  22  45     0      98.931     0.171   0.000   0.000   0.236
 O1   C2 #10     C1 #9      H1        6  22  22   5     0    -106.268     0.207   0.000   0.000   0.236
 O1   C2 #10     C3 #11     O4        6  22   1   6     0      53.826     0.006   0.000   0.000   0.236
 O1   C2 #10     C3 #11     C4        6  22   1   1     0     168.965     0.019   0.000   0.000   0.236
 O1   C2 #10     C3 #11     H3        6  22   1   5     0     -64.624     0.003   0.000   0.000   0.236
 O2   N1 #8      C1 #9      C2       32  45  22  22     0    -135.279     0.000   0.000   0.000   0.000
 O2   N1 #8      C1 #9      H1       32  45  22   5     0      67.931     0.000   0.000   0.000   0.000
 O3   N1 #8      C1 #9      C2       32  45  22  22     0      47.225     0.000   0.000   0.000   0.000
 O3   N1 #8      C1 #9      H1       32  45  22   5     0    -109.564     0.000   0.000   0.000   0.000
 O4   C3 #11     C2 #10     C1        6   1  22  22     0     -13.175     0.209   0.000   0.000   0.236
 O4   C3 #11     C2 #10     H2        6   1  22   5     0    -169.590     0.017   0.000   0.000   0.236
 O4   C3 #11     C4 #12     O5        6   1   1   6     5     -36.407     0.465   0.313  -1.035   1.631
 O4   C3 #11     C4 #12     C5        6   1   1   1     0    -155.913     0.429  -0.688   1.757   0.477
 O4   C3 #11     C4 #12     H4        6   1   1   5     0      78.511     0.698  -0.654   1.072   0.279
 O4   C7 #15     O5 #5      C4        6   1   6   1     5     -11.902     0.036   0.000   0.000   0.040
 O4   C7 #15     C8 #16     H8        6   1   1   5     0     -60.317     0.320  -0.654   1.072   0.279
 O4   C7 #15     C8 #16     H9        6   1   1   5     0      58.643     0.285  -0.654   1.072   0.279
 O4   C7 #15     C8 #16     H10       6   1   1   5     0    -179.223     0.000  -0.654   1.072   0.279
 O4   C7 #15     C9 #17     H11       6   1   1   5     0     178.300     0.001  -0.654   1.072   0.279
 O4   C7 #15     C9 #17     H12       6   1   1   5     0      59.329     0.299  -0.654   1.072   0.279
 O4   C7 #15     C9 #17     H13       6   1   1   5     0     -59.558     0.304  -0.654   1.072   0.279
 O5   C4 #12     C3 #11     C2        6   1   1  22     0    -155.913     0.104   0.000   0.000   0.300
 O5   C4 #12     C3 #11     H3        6   1   1   5     0      78.267     0.693  -0.654   1.072   0.279
 O5   C4 #12     C5 #13     O6        6   1   1   6     0    -179.521     0.000   0.408   1.397   0.961
 O5   C4 #12     C5 #13     C6        6   1   1   1     0      64.314     0.940  -0.688   1.757   0.477
 O5   C4 #12     C5 #13     H5        6   1   1   5     0     -58.286     0.277  -0.654   1.072   0.279
 O5   C7 #15     O4 #4      C3        6   1   6   1     5     -11.809     0.036   0.000   0.000   0.040
 O5   C7 #15     C8 #16     H8        6   1   1   5     0      59.380     0.300  -0.654   1.072   0.279
 O5   C7 #15     C8 #16     H9        6   1   1   5     0     178.339     0.001  -0.654   1.072   0.279
 O5   C7 #15     C8 #16     H10       6   1   1   5     0     -59.527     0.304  -0.654   1.072   0.279
 O5   C7 #15     C9 #17     H11       6   1   1   5     0      58.657     0.285  -0.654   1.072   0.279
 O5   C7 #15     C9 #17     H12       6   1   1   5     0     -60.314     0.320  -0.654   1.072   0.279
 O5   C7 #15     C9 #17     H13       6   1   1   5     0    -179.200     0.000  -0.654   1.072   0.279
 O6   C5 #13     C4 #12     C3        6   1   1   1     0     -63.860     0.925  -0.688   1.757   0.477
 O6   C5 #13     C4 #12     H4        6   1   1   5     0      61.252     0.340  -0.654   1.072   0.279
 O6   C5 #13     C6 #14     O7        6   1   1   6     5     -33.876     0.616   0.313  -1.035   1.631
 O6   C5 #13     C6 #14     H7        6   1   1   5     0      81.815     0.758  -0.654   1.072   0.279
 O6   C5 #13     C6 #14     H6        6   1   1   5     0    -154.485     0.274  -0.654   1.072   0.279
 O6   C10 #18    O7 #7      C6        6   1   6   1     5     -21.036     0.029   0.000   0.000   0.040
 O6   C10 #18    C11 #19    H14       6   1   1   5     0     -61.573     0.347  -0.654   1.072   0.279
 O6   C10 #18    C11 #19    H15       6   1   1   5     0      57.556     0.262  -0.654   1.072   0.279
 O6   C10 #18    C11 #19    H16       6   1   1   5     0     179.678     0.000  -0.654   1.072   0.279
 O6   C10 #18    C12 #20    H17       6   1   1   5     0     177.630     0.003  -0.654   1.072   0.279
 O6   C10 #18    C12 #20    H18       6   1   1   5     0     -60.395     0.322  -0.654   1.072   0.279
 O6   C10 #18    C12 #20    H19       6   1   1   5     0      58.483     0.282  -0.654   1.072   0.279
 O7   C6 #14     C5 #13     C4        6   1   1   1     0      86.300     1.576  -0.688   1.757   0.477
 O7   C6 #14     C5 #13     H5        6   1   1   5     0    -151.350     0.336  -0.654   1.072   0.279
 O7   C10 #18    O6 #6      C5        6   1   6   1     5      -0.780     0.040   0.000   0.000   0.040
 O7   C10 #18    C11 #19    H14       6   1   1   5     0      57.866     0.269  -0.654   1.072   0.279
 O7   C10 #18    C11 #19    H15       6   1   1   5     0     176.995     0.004  -0.654   1.072   0.279
 O7   C10 #18    C11 #19    H16       6   1   1   5     0     -60.883     0.332  -0.654   1.072   0.279
 O7   C10 #18    C12 #20    H17       6   1   1   5     0      58.184     0.275  -0.654   1.072   0.279
 O7   C10 #18    C12 #20    H18       6   1   1   5     0    -179.840     0.000  -0.654   1.072   0.279
 O7   C10 #18    C12 #20    H19       6   1   1   5     0     -60.963     0.334  -0.654   1.072   0.279
 N1   C1 #9      O1 #1      C2       45  22   6  22     0    -110.910     0.205   0.000   0.000   0.217
 N1   C1 #9      C2 #10     C3       45  22  22   1     0    -159.549     0.061   0.000   0.000   0.236
 N1   C1 #9      C2 #10     H2       45  22  22   5     0      -4.671     0.232   0.000   0.000   0.236
 C1   O1 #1      C2 #10     C3       22   6  22   1     0    -113.413     0.211   0.000   0.000   0.217
 C1   O1 #1      C2 #10     H2       22   6  22   5     0     111.038     0.205   0.000   0.000   0.217
 C1   C2 #10     C3 #11     C4       22  22   1   1     0     101.965     0.187   0.000   0.000   0.236
 C1   C2 #10     C3 #11     H3       22  22   1   5     0    -131.625     0.215   0.000   0.000   0.236
 C2   O1 #1      C1 #9      H1       22   6  22   5     0     112.538     0.209   0.000   0.000   0.217
 C2   C3 #11     O4 #4      C7       22   1   6   1     0     151.335     0.093   0.000   0.000   0.200
 C2   C3 #11     C4 #12     C5       22   1   1   1     0      84.580     0.108   0.000   0.000   0.300
 C2   C3 #11     C4 #12     H4       22   1   1   5     0     -40.996     0.068   0.000   0.000   0.300
 C3   O4 #4      C7 #15     C8        1   6   1   1     0     107.203     1.123  -0.681   0.755   0.755
 C3   O4 #4      C7 #15     C9        1   6   1   1     0    -131.156     1.004  -0.681   0.755   0.755
 C3   C2 #10     C1 #9      H1        1  22  22   5     0      -4.748     0.232   0.000   0.000   0.236
 C3   C4 #12     O5 #5      C7        1   1   6   1     5      29.306    -0.251   0.000   0.243  -0.596
 C3   C4 #12     C5 #13     C6        1   1   1   1     0     179.976     0.000   0.103   0.681   0.332
 C3   C4 #12     C5 #13     H5        1   1   1   5     0      57.375     0.046   0.639  -0.630   0.264
 C4   O5 #5      C7 #15     C8        1   6   1   1     0    -131.311     1.001  -0.681   0.755   0.755
 C4   O5 #5      C7 #15     C9        1   6   1   1     0     107.006     1.120  -0.681   0.755   0.755
 C4   C3 #11     O4 #4      C7        1   1   6   1     5      29.075    -0.255   0.000   0.243  -0.596
 C4   C3 #11     C2 #10     H2        1   1  22   5     0     -54.451     0.005   0.000   0.000   0.236
 C4   C5 #13     O6 #6      C10       1   1   6   1     0    -100.272     1.022  -0.681   0.755   0.755
 C4   C5 #13     C6 #14     H7        1   1   1   5     0    -158.009     0.013   0.639  -0.630   0.264
 C4   C5 #13     C6 #14     H6        1   1   1   5     0     -34.309     0.486   0.639  -0.630   0.264
 C5   O6 #6      C10 #18    C11       1   6   1   1     0     118.330     1.160  -0.681   0.755   0.755
 C5   O6 #6      C10 #18    C12       1   6   1   1     0    -120.463     1.148  -0.681   0.755   0.755
 C5   C4 #12     O5 #5      C7        1   1   6   1     0     151.470     0.479  -0.681   0.755   0.755
 C5   C4 #12     C3 #11     H3        1   1   1   5     0     -41.239     0.345   0.639  -0.630   0.264
 C5   C6 #14     O7 #7      C10       1   1   6   1     5      33.068    -0.178   0.000   0.243  -0.596
 C6   O7 #7      C10 #18    C11       1   6   1   1     0    -140.546     0.784  -0.681   0.755   0.755
 C6   O7 #7      C10 #18    C12       1   6   1   1     0      97.930     0.977  -0.681   0.755   0.755
 C6   C5 #13     O6 #6      C10       1   1   6   1     5      20.933    -0.403   0.000   0.243  -0.596
 C6   C5 #13     C4 #12     H4        1   1   1   5     0     -54.913     0.086   0.639  -0.630   0.264
 C7   O4 #4      C3 #11     H3        1   6   1   5     0     -88.474     0.874   0.571   0.319   0.570
 C7   O5 #5      C4 #12     H4        1   6   1   5     0     -87.321     0.862   0.571   0.319   0.570
 C8   C7 #15     C9 #17     H11       1   1   1   5     0     -61.352    -0.012   0.639  -0.630   0.264
 C8   C7 #15     C9 #17     H12       1   1   1   5     0     179.677     0.000   0.639  -0.630   0.264
 C8   C7 #15     C9 #17     H13       1   1   1   5     0      60.790    -0.004   0.639  -0.630   0.264
 C9   C7 #15     C8 #16     H8        1   1   1   5     0     179.765     0.000   0.639  -0.630   0.264
 C9   C7 #15     C8 #16     H9        1   1   1   5     0     -61.276    -0.011   0.639  -0.630   0.264
 C9   C7 #15     C8 #16     H10       1   1   1   5     0      60.858    -0.005   0.639  -0.630   0.264
 C10  O6 #6      C5 #13     H5        1   6   1   5     0     138.595     0.656   0.571   0.319   0.570
 C10  O7 #7      C6 #14     H7        1   6   1   5     0     -84.882     0.837   0.571   0.319   0.570
 C10  O7 #7      C6 #14     H6        1   6   1   5     0     156.548     0.263   0.571   0.319   0.570
 C11  C10 #18    C12 #20    H17       1   1   1   5     0     -62.066    -0.022   0.639  -0.630   0.264
 C11  C10 #18    C12 #20    H18       1   1   1   5     0      59.910     0.008   0.639  -0.630   0.264
 C11  C10 #18    C12 #20    H19       1   1   1   5     0     178.787     0.000   0.639  -0.630   0.264
 C12  C10 #18    C11 #19    H14       1   1   1   5     0     178.657     0.000   0.639  -0.630   0.264
 C12  C10 #18    C11 #19    H15       1   1   1   5     0     -62.214    -0.024   0.639  -0.630   0.264
 C12  C10 #18    C11 #19    H16       1   1   1   5     0      59.908     0.008   0.639  -0.630   0.264
 H1   C1 #9      C2 #10     H2        5  22  22   5     0     150.130     0.117   0.000   0.000   0.236
 H2   C2 #10     C3 #11     H3        5  22   1   5     0      71.960     0.022   0.000   0.000   0.236
 H3   C3 #11     C4 #12     H4        5   1   1   5     0    -166.815    -0.032   0.284  -1.386   0.314
 H4   C4 #12     C5 #13     H5        5   1   1   5     0    -177.513    -0.001   0.284  -1.386   0.314
 H7   C6 #14     C5 #13     H5        5   1   1   5     0     -35.659    -0.102   0.284  -1.386   0.314
 H5   C5 #13     C6 #14     H6        5   1   1   5     0      88.041    -1.097   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    28.5135


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    31.931    12.418    49.241   -36.823    11.427     8.086

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.920    0.335    0.917   -0.582   12.907  3.590  0.076 
 O3 #3      O1 #1       3.253   -0.029    0.260   -0.289   11.605  3.590  0.076 
 O4 #4      O1 #1       2.863    0.410    1.036   -0.626   14.173  3.558  0.076 
 O6 #6      O5 #5       3.693   -0.072    0.047   -0.119   20.864  3.558  0.076 
 O7 #7      O5 #5       3.887   -0.061    0.024   -0.085   26.453  3.558  0.076 
 N1 #8      O4 #4       4.246   -0.052    0.018   -0.069  -37.874  3.827  0.069 
 C1 #9      O4 #4       2.805    1.277    2.232   -0.955  -10.404  3.799  0.067 
 C2 #10     O2 #2       3.541   -0.046    0.178   -0.225    1.695  3.823  0.068 
 C2 #10     O3 #3       2.906    0.887    1.694   -0.807    2.059  3.823  0.068 
 C2 #10     O5 #5       3.658   -0.063    0.108   -0.172    1.768  3.799  0.067 
 C2 #10     O6 #6       3.138    0.217    0.682   -0.465    2.742  3.799  0.067 
 C3 #11     O3 #3       4.227   -0.051    0.017   -0.068  -15.139  3.795  0.069 
 C3 #11     O6 #6       3.029    0.376    0.939   -0.563  -16.987  3.771  0.068 
 C3 #11     N1 #8       3.906   -0.069    0.090   -0.159   20.658  3.984  0.070 
 C4 #12     O1 #1       3.823   -0.067    0.057   -0.124   -5.329  3.771  0.068 
 C4 #12     O7 #7       3.098    0.245    0.733   -0.487  -12.407  3.771  0.068 
 C4 #12     C1 #9       3.579   -0.022    0.241   -0.263    4.093  3.961  0.068 
 C5 #13     O4 #4       3.684   -0.067    0.091   -0.158  -10.458  3.771  0.068 
 C5 #13     C2 #10      3.329    0.146    0.566   -0.420   -0.970  3.961  0.068 
 C6 #14     O5 #5       2.985    0.481    1.099   -0.618  -12.865  3.771  0.068 
 C6 #14     C3 #11      3.903   -0.068    0.076   -0.144    6.615  3.938  0.068 
 C7 #15     O1 #1       4.262   -0.047    0.014   -0.061  -12.765  3.771  0.068 
 C7 #15     C1 #9       4.074   -0.066    0.047   -0.113    9.605  3.961  0.068 
 C7 #15     C2 #10      3.571   -0.019    0.247   -0.266   -1.810  3.961  0.068 
 C7 #15     C5 #13      3.597   -0.034    0.210   -0.245   10.707  3.938  0.068 
 C7 #15     C6 #14      4.375   -0.051    0.017   -0.068   11.767  3.938  0.068 
 C8 #16     C3 #11      3.250    0.223    0.695   -0.472    0.000  3.938  0.068 
 C8 #16     C4 #12      3.452    0.026    0.346   -0.320    0.000  3.938  0.068 
 C8 #16     C5 #13      4.452   -0.047    0.014   -0.061    0.000  3.938  0.068 
 C9 #17     C1 #9       4.491   -0.046    0.013   -0.059    0.000  3.961  0.068 
 C9 #17     C2 #10      4.428   -0.049    0.016   -0.065    0.000  3.961  0.068 
 C9 #17     C3 #11      3.457    0.023    0.340   -0.317    0.000  3.938  0.068 
 C9 #17     C4 #12      3.241    0.236    0.717   -0.481    0.000  3.938  0.068 
 C10 #18    C2 #10      4.103   -0.065    0.043   -0.108   -2.105  3.961  0.068 
 C10 #18    C3 #11      4.128   -0.063    0.037   -0.100   16.693  3.938  0.068 
 C10 #18    C4 #12      3.212    0.282    0.791   -0.509   11.970  3.938  0.068 
 C11 #19    O3 #3       3.573   -0.057    0.148   -0.205    0.000  3.795  0.069 
 C11 #19    N1 #8       4.529   -0.047    0.013   -0.060    0.000  3.984  0.070 
 C11 #19    C2 #10      3.930   -0.068    0.075   -0.143    0.000  3.961  0.068 
 C11 #19    C3 #11      4.404   -0.049    0.016   -0.065    0.000  3.938  0.068 
 C11 #19    C4 #12      3.720   -0.057    0.139   -0.197    0.000  3.938  0.068 
 C11 #19    C5 #13      3.364    0.090    0.468   -0.378    0.000  3.938  0.068 
 C11 #19    C6 #14      3.503    0.000    0.290   -0.291    0.000  3.938  0.068 
 C12 #20    C5 #13      3.375    0.080    0.450   -0.370    0.000  3.938  0.068 
 C12 #20    C6 #14      3.137    0.433    1.025   -0.593    0.000  3.938  0.068 
 H1 #21     O2 #2       2.732    0.159    0.428   -0.268   -4.655  3.368  0.034 
 H1 #21     O3 #3       2.996    0.000    0.147   -0.148   -4.252  3.368  0.034 
 H1 #21     O4 #4       2.537    0.435    0.843   -0.407   -7.188  3.325  0.035 
 H1 #21     C3 #11      2.900    0.147    0.375   -0.228    3.166  3.599  0.028 
 H1 #21     C4 #12      3.757   -0.026    0.016   -0.042    2.443  3.599  0.028 
 H1 #21     C7 #15      3.702   -0.027    0.020   -0.047    4.956  3.599  0.028 
 H1 #21     C9 #17      3.817   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H2 #22     O3 #3       2.736    0.155    0.421   -0.266   -6.198  3.368  0.034 
 H2 #22     O4 #4       3.364   -0.035    0.030   -0.065   -4.086  3.325  0.035 
 H2 #22     O6 #6       2.467    0.631    1.118   -0.487   -7.388  3.325  0.035 
 H2 #22     N1 #8       2.768    0.396    0.739   -0.343    7.733  3.667  0.028 
 H2 #22     C4 #12      2.798    0.264    0.551   -0.287    2.448  3.599  0.028 
 H2 #22     C5 #13      3.104    0.026    0.173   -0.147    2.948  3.599  0.028 
 H2 #22     C10 #18     3.393   -0.023    0.059   -0.082    5.401  3.599  0.028 
 H2 #22     C11 #19     3.202    0.000    0.120   -0.120    0.000  3.599  0.028 
 H3 #23     O1 #1       2.785    0.082    0.305   -0.223    0.000  3.325  0.035 
 H3 #23     O5 #5       2.739    0.121    0.370   -0.249    0.000  3.325  0.035 
 H3 #23     O6 #6       3.196   -0.033    0.058   -0.091    0.000  3.325  0.035 
 H3 #23     C1 #9       3.402   -0.021    0.063   -0.084    0.000  3.633  0.027 
 H3 #23     C5 #13      2.708    0.419    0.773   -0.354    0.000  3.599  0.028 
 H3 #23     C7 #15      2.749    0.342    0.663   -0.322    0.000  3.599  0.028 
 H3 #23     C8 #16      3.217   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H3 #23     H2 #22      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H4 #24     O4 #4       2.715    0.144    0.408   -0.263    0.000  3.325  0.035 
 H4 #24     O6 #6       2.731    0.127    0.381   -0.253    0.000  3.325  0.035 
 H4 #24     O7 #7       2.850    0.042    0.234   -0.192    0.000  3.325  0.035 
 H4 #24     C1 #9       3.360   -0.018    0.073   -0.091    0.000  3.633  0.027 
 H4 #24     C2 #10      2.671    0.553    0.955   -0.402    0.000  3.633  0.027 
 H4 #24     C6 #14      2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H4 #24     C7 #15      2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H4 #24     C9 #17      3.200    0.000    0.121   -0.121    0.000  3.599  0.028 
 H4 #24     C10 #18     3.064    0.042    0.202   -0.160    0.000  3.599  0.028 
 H4 #24     C11 #19     3.189    0.002    0.126   -0.123    0.000  3.599  0.028 
 H4 #24     H2 #22      2.895   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H4 #24     H3 #23      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #25     O6 #6       2.770    0.094    0.325   -0.231    0.000  3.325  0.035 
 H7 #25     C4 #12      3.457   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H7 #25     C10 #18     2.697    0.442    0.806   -0.364    0.000  3.599  0.028 
 H7 #25     C12 #20     3.029    0.058    0.230   -0.172    0.000  3.599  0.028 
 H8 #26     O4 #4       2.677    0.187    0.475   -0.288    0.000  3.325  0.035 
 H8 #26     O5 #5       2.658    0.213    0.515   -0.302    0.000  3.325  0.035 
 H8 #26     C3 #11      3.118    0.022    0.165   -0.143    0.000  3.599  0.028 
 H8 #26     C4 #12      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H8 #26     C9 #17      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H8 #26     H3 #23      2.721   -0.012    0.065   -0.076    0.000  2.970  0.022 
 H9 #27     O4 #4       2.676    0.189    0.478   -0.289    0.000  3.325  0.035 
 H9 #27     O5 #5       3.362   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H9 #27     C3 #11      3.792   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H9 #27     C9 #17      2.791    0.274    0.565   -0.292    0.000  3.599  0.028 
 H11 #28    O4 #4       3.361   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H11 #28    O5 #5       2.676    0.189    0.478   -0.289    0.000  3.325  0.035 
 H11 #28    C4 #12      3.785   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H11 #28    C8 #16      2.792    0.273    0.564   -0.291    0.000  3.599  0.028 
 H12 #29    O4 #4       2.656    0.215    0.518   -0.303    0.000  3.325  0.035 
 H12 #29    O5 #5       2.677    0.187    0.476   -0.288    0.000  3.325  0.035 
 H12 #29    C3 #11      3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H12 #29    C4 #12      3.108    0.025    0.171   -0.146    0.000  3.599  0.028 
 H12 #29    C8 #16      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H12 #29    H4 #24      2.701   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H13 #30    O4 #4       2.670    0.197    0.490   -0.293    0.000  3.325  0.035 
 H13 #30    O5 #5       3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H13 #30    C8 #16      2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H13 #30    H9 #27      2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H14 #31    O3 #3       2.947    0.015    0.180   -0.165    0.000  3.368  0.034 
 H14 #31    O6 #6       2.695    0.166    0.442   -0.276    0.000  3.325  0.035 
 H14 #31    O7 #7       2.650    0.223    0.530   -0.308    0.000  3.325  0.035 
 H14 #31    N1 #8       3.821   -0.026    0.016   -0.042    0.000  3.667  0.028 
 H14 #31    C1 #9       3.813   -0.025    0.015   -0.040    0.000  3.633  0.027 
 H14 #31    C2 #10      3.358   -0.018    0.074   -0.092    0.000  3.633  0.027 
 H14 #31    C3 #11      3.841   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H14 #31    C4 #12      3.198    0.000    0.122   -0.121    0.000  3.599  0.028 
 H14 #31    C5 #13      3.313   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H14 #31    C6 #14      3.587   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H14 #31    C12 #20     3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H14 #31    H2 #22      2.884   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H14 #31    H4 #24      2.445    0.074    0.227   -0.153    0.000  2.970  0.022 
 H15 #32    O3 #3       3.168   -0.028    0.074   -0.103    0.000  3.368  0.034 
 H15 #32    O6 #6       2.675    0.190    0.480   -0.290    0.000  3.325  0.035 
 H15 #32    O7 #7       3.364   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H15 #32    C2 #10      3.822   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H15 #32    C5 #13      3.890   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H15 #32    C12 #20     2.792    0.273    0.564   -0.291    0.000  3.599  0.028 
 H15 #32    H2 #22      2.921   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H16 #33    O6 #6       3.377   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H16 #33    O7 #7       2.684    0.178    0.462   -0.283    0.000  3.325  0.035 
 H16 #33    C12 #20     2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H17 #34    O6 #6       3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H17 #34    O7 #7       2.682    0.181    0.465   -0.285    0.000  3.325  0.035 
 H17 #34    C6 #14      3.674   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H17 #34    C11 #19     2.790    0.276    0.568   -0.293    0.000  3.599  0.028 
 H17 #34    H16 #33     2.604    0.008    0.110   -0.102    0.000  2.970  0.022 
 H18 #35    O6 #6       2.681    0.182    0.468   -0.286    0.000  3.325  0.035 
 H18 #35    O7 #7       3.376   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H18 #35    C11 #19     2.772    0.302    0.607   -0.305    0.000  3.599  0.028 
 H18 #35    H15 #32     2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H18 #35    H16 #33     3.130   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H19 #36    O6 #6       2.661    0.208    0.508   -0.300    0.000  3.325  0.035 
 H19 #36    O7 #7       2.698    0.162    0.436   -0.274    0.000  3.325  0.035 
 H19 #36    C5 #13      3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H19 #36    C6 #14      2.963    0.097    0.295   -0.198    0.000  3.599  0.028 
 H19 #36    C11 #19     3.468   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H19 #36    H7 #25      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H5 #37     O5 #5       2.671    0.195    0.487   -0.292    0.000  3.325  0.035 
 H5 #37     O7 #7       3.230   -0.034    0.051   -0.085    0.000  3.325  0.035 
 H5 #37     C2 #10      3.752   -0.026    0.018   -0.044    0.000  3.633  0.027 
 H5 #37     C3 #11      2.791    0.274    0.566   -0.292    0.000  3.599  0.028 
 H5 #37     C7 #15      3.741   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H5 #37     C10 #18     3.155    0.011    0.143   -0.132    0.000  3.599  0.028 
 H5 #37     H3 #23      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H5 #37     H4 #24      3.080   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H5 #37     H7 #25      2.369    0.135    0.323   -0.187    0.000  2.970  0.022 
 H6 #38     O5 #5       2.631    0.252    0.574   -0.322    0.000  3.325  0.035 
 H6 #38     O6 #6       3.285   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H6 #38     C4 #12      2.685    0.467    0.841   -0.374    0.000  3.599  0.028 
 H6 #38     C10 #18     3.208   -0.001    0.117   -0.119    0.000  3.599  0.028 
 H6 #38     H4 #24      2.836   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H6 #38     H5 #37      2.736   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H10 #39    O4 #4       3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H10 #39    O5 #5       2.671    0.195    0.488   -0.293    0.000  3.325  0.035 
 H10 #39    C9 #17      2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H10 #39    H11 #28     2.618    0.005    0.103   -0.098    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JAHKOS

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    O3 #4         6
 C1 #5        22    C2 #6        22    C3 #7         1    C4 #8         1
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    O3 #4       OR  
 C1 #5       CR3R   C2 #6       CR3R   C3 #7       CR     C4 #8       CR  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.172    O1 #2     -0.650    O2 #3     -0.650    O3 #4     -0.296
 C1 #5      0.076    C2 #6      0.080    C3 #7      0.095    C4 #8      0.105
 C5 #9     -0.032    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    H1 #15     0.100    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.150    H9 #23     0.150    H10 #24    0.150
 H11 #25    0.150    H12 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     38.38559
 
 Bond Stretching          2.02373
 Angle Bending            6.42856
 Out-of-Plane Bending     0.00128
 Stretch-Bend            -1.40378
 Bond Torsion
     Rotatable Bonds      2.87413
     Ring Bonds           2.21767
     Total Torsion        5.09180
 Nonbonded
     vdW Repulsion       40.48029
     vdW Attraction     -23.29691
     Net vdW             17.18338
 Electrostatic            9.06062
 
     RMS gradient =  1.11E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      O2 #3         18   32     0      1.451    1.450    0.001     0.000    10.748
 S1 #1      C1 #5         18   22     0      1.799    1.822   -0.023     0.107     2.757
 S1 #1      C4 #8         18    1     0      1.772    1.772    0.000     0.000     3.258
 O3 #4      C1 #5          6   22     0      1.431    1.433   -0.002     0.001     4.556
 O3 #4      C2 #6          6   22     0      1.447    1.433    0.014     0.066     4.556
 C1 #5      C2 #6         22   22     0      1.509    1.499    0.010     0.028     3.969
 C1 #5      C3 #7         22    1     0      1.480    1.482   -0.002     0.002     4.286
 C2 #6      C5 #9         22   37     0      1.507    1.471    0.036     0.395     4.481
 C2 #6      H1 #15        22    5     0      1.086    1.082    0.004     0.007     5.191
 C3 #7      H2 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H3 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H4 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #8      H5 #19         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C4 #8      H6 #20         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C4 #8      H7 #21         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #9      C6 #10        37   37     0      1.405    1.374    0.031     0.357     5.573
 C5 #9      C10 #14       37   37     0      1.405    1.374    0.031     0.373     5.573
 C6 #10     C7 #11        37   37     0      1.397    1.374    0.023     0.205     5.573
 C6 #10     H8 #22        37    5     0      1.089    1.084    0.005     0.008     5.306
 C7 #11     C8 #12        37   37     0      1.392    1.374    0.018     0.122     5.573
 C7 #11     H9 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #12     C9 #13        37   37     0      1.392    1.374    0.018     0.123     5.573
 C8 #12     H10 #24       37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #13     C10 #14       37   37     0      1.397    1.374    0.023     0.206     5.573
 C9 #13     H11 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #14    H12 #26       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     2.0237


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.310    120.924     -0.614      0.013      1.569
 O1   S1 #1      C1    32   18   22    0     106.814    105.247      1.567      0.078      1.465
 O1   S1 #1      C4    32   18    1    0     107.774    107.066      0.708      0.016      1.446
 O2   S1 #1      C1    32   18   22    0     108.442    105.247      3.195      0.321      1.465
 O2   S1 #1      C4    32   18    1    0     107.888    107.066      0.822      0.021      1.446
 C1   S1 #1      C4    22   18    1    0     104.538    101.417      3.121      0.252      1.207
 C1   O3 #4      C2    22    6   22    3      63.232     58.680      4.552      0.106      0.242
 S1   C1 #5      O3    18   22    6    0     111.345    107.009      4.336      0.552      1.381
 S1   C1 #5      C2    18   22   22    0     115.941    109.054      6.887      1.067      1.078
 S1   C1 #5      C3    18   22    1    0     115.113    108.265      6.848      1.074      1.097
 O3   C1 #5      C2     6   22   22    3      58.917     60.711     -1.794      0.015      0.205
 O3   C1 #5      C3     6   22    1    0     115.096    113.545      1.551      0.061      1.179
 C2   C1 #5      C3    22   22    1    0     126.040    118.246      7.794      1.097      0.871
 O3   C2 #6      C1     6   22   22    3      57.851     60.711     -2.860      0.037      0.205
 O3   C2 #6      C5     6   22   37    0     117.991    118.170     -0.179      0.001      1.093
 O3   C2 #6      H1     6   22    5    0     115.596    117.836     -2.240      0.076      0.683
 C1   C2 #6      C5    22   22   37    0     120.483    120.135      0.348      0.002      0.847
 C1   C2 #6      H1    22   22    5    0     118.485    117.875      0.610      0.005      0.583
 C5   C2 #6      H1    37   22    5    0     114.577    119.438     -4.861      0.285      0.532
 C1   C3 #7      H2    22    1    5    0     110.574    110.380      0.194      0.001      0.618
 C1   C3 #7      H3    22    1    5    0     111.232    110.380      0.852      0.010      0.618
 C1   C3 #7      H4    22    1    5    0     112.034    110.380      1.654      0.037      0.618
 H2   C3 #7      H3     5    1    5    0     108.219    108.836     -0.617      0.004      0.516
 H2   C3 #7      H4     5    1    5    0     107.587    108.836     -1.249      0.018      0.516
 H3   C3 #7      H4     5    1    5    0     107.009    108.836     -1.827      0.038      0.516
 S1   C4 #8      H5    18    1    5    0     109.143    106.855      2.288      0.075      0.663
 S1   C4 #8      H6    18    1    5    0     109.075    106.855      2.220      0.071      0.663
 S1   C4 #8      H7    18    1    5    0     108.084    106.855      1.229      0.022      0.663
 H5   C4 #8      H6     5    1    5    0     110.844    108.836      2.008      0.045      0.516
 H5   C4 #8      H7     5    1    5    0     109.784    108.836      0.948      0.010      0.516
 H6   C4 #8      H7     5    1    5    0     109.857    108.836      1.021      0.012      0.516
 C2   C5 #9      C6    22   37   37    0     121.700    125.777     -4.077      0.302      0.805
 C2   C5 #9      C10   22   37   37    0     120.825    125.777     -4.952      0.448      0.805
 C6   C5 #9      C10   37   37   37    0     117.470    119.977     -2.507      0.094      0.669
 C5   C6 #10     C7    37   37   37    0     121.395    119.977      1.418      0.029      0.669
 C5   C6 #10     H8    37   37    5    0     119.524    120.571     -1.047      0.014      0.563
 C7   C6 #10     H8    37   37    5    0     119.081    120.571     -1.490      0.028      0.563
 C6   C7 #11     C8    37   37   37    0     119.989    119.977      0.012      0.000      0.669
 C6   C7 #11     H9    37   37    5    0     119.931    120.571     -0.640      0.005      0.563
 C8   C7 #11     H9    37   37    5    0     120.080    120.571     -0.491      0.003      0.563
 C7   C8 #12     C9    37   37   37    0     119.780    119.977     -0.197      0.001      0.669
 C7   C8 #12     H10   37   37    5    0     120.104    120.571     -0.467      0.003      0.563
 C9   C8 #12     H10   37   37    5    0     120.116    120.571     -0.455      0.003      0.563
 C8   C9 #13     C10   37   37   37    0     119.990    119.977      0.013      0.000      0.669
 C8   C9 #13     H11   37   37    5    0     120.040    120.571     -0.531      0.003      0.563
 C10  C9 #13     H11   37   37    5    0     119.970    120.571     -0.601      0.004      0.563
 C5   C10 #14    C9    37   37   37    0     121.374    119.977      1.397      0.028      0.669
 C5   C10 #14    H12   37   37    5    0     119.732    120.571     -0.839      0.009      0.563
 C9   C10 #14    H12   37   37    5    0     118.894    120.571     -1.677      0.035      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.4286


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.310     -0.614      0.001     -0.001      0.404
 O2   S1 #1      O1    32   18   32    0     120.310     -0.614      0.001      0.000      0.404
 O1   S1 #1      C1    32   18   22    0     106.814      1.567      0.001      0.001      0.300
 C1   S1 #1      O1    22   18   32    0     106.814      1.567     -0.023     -0.027      0.300
 O1   S1 #1      C4    32   18    1    0     107.774      0.708      0.001      0.001      0.390
 C4   S1 #1      O1     1   18   32    0     107.774      0.708      0.000      0.000     -0.091
 O2   S1 #1      C1    32   18   22    0     108.442      3.195      0.001      0.002      0.300
 C1   S1 #1      O2    22   18   32    0     108.442      3.195     -0.023     -0.055      0.300
 O2   S1 #1      C4    32   18    1    0     107.888      0.822      0.001      0.001      0.390
 C4   S1 #1      O2     1   18   32    0     107.888      0.822      0.000      0.000     -0.091
 C1   S1 #1      C4    22   18    1    0     104.538      3.121     -0.023     -0.053      0.300
 C4   S1 #1      C1     1   18   22    0     104.538      3.121      0.000      0.001      0.300
 C1   O3 #4      C2    22    6   22    5      63.232      4.552     -0.002     -0.007      0.300
 C2   O3 #4      C1    22    6   22    5      63.232      4.552      0.014      0.049      0.300
 S1   C1 #5      O3    18   22    6    0     111.345      4.336     -0.023     -0.123      0.500
 O3   C1 #5      S1     6   22   18    0     111.345      4.336     -0.002     -0.007      0.300
 S1   C1 #5      C2    18   22   22    0     115.941      6.887     -0.023     -0.196      0.500
 C2   C1 #5      S1    22   22   18    0     115.941      6.887      0.010      0.051      0.300
 S1   C1 #5      C3    18   22    1    0     115.113      6.848     -0.023     -0.195      0.500
 C3   C1 #5      S1     1   22   18    0     115.113      6.848     -0.002     -0.012      0.300
 O3   C1 #5      C2     6   22   22    5      58.917     -1.794     -0.002      0.003      0.300
 C2   C1 #5      O3    22   22    6    5      58.917     -1.794      0.010     -0.013      0.300
 O3   C1 #5      C3     6   22    1    0     115.096      1.551     -0.002     -0.002      0.300
 C3   C1 #5      O3     1   22    6    0     115.096      1.551     -0.002     -0.003      0.300
 C2   C1 #5      C3    22   22    1    0     126.040      7.794      0.010      0.008      0.039
 C3   C1 #5      C2     1   22   22    0     126.040      7.794     -0.002     -0.009      0.199
 O3   C2 #6      C1     6   22   22    5      57.851     -2.860      0.014     -0.031      0.300
 C1   C2 #6      O3    22   22    6    5      57.851     -2.860      0.010     -0.021      0.300
 O3   C2 #6      C5     6   22   37    0     117.991     -0.179      0.014     -0.002      0.300
 C5   C2 #6      O3    37   22    6    0     117.991     -0.179      0.036     -0.005      0.300
 O3   C2 #6      H1     6   22    5    0     115.596     -2.240      0.014     -0.024      0.300
 H1   C2 #6      O3     5   22    6    0     115.596     -2.240      0.004     -0.003      0.100
 C1   C2 #6      C5    22   22   37    0     120.483      0.348      0.010      0.003      0.300
 C5   C2 #6      C1    37   22   22    0     120.483      0.348      0.036      0.010      0.300
 C1   C2 #6      H1    22   22    5    0     118.485      0.610      0.010      0.002      0.108
 H1   C2 #6      C1     5   22   22    0     118.485      0.610      0.004      0.001      0.181
 C5   C2 #6      H1    37   22    5    0     114.577     -4.861      0.036     -0.133      0.300
 H1   C2 #6      C5     5   22   37    0     114.577     -4.861      0.004     -0.005      0.100
 C1   C3 #7      H2    22    1    5    0     110.574      0.194     -0.002      0.000      0.267
 H2   C3 #7      C1     5    1   22    0     110.574      0.194      0.002      0.000      0.055
 C1   C3 #7      H3    22    1    5    0     111.232      0.852     -0.002     -0.001      0.267
 H3   C3 #7      C1     5    1   22    0     111.232      0.852      0.002      0.000      0.055
 C1   C3 #7      H4    22    1    5    0     112.034      1.654     -0.002     -0.003      0.267
 H4   C3 #7      C1     5    1   22    0     112.034      1.654      0.002      0.000      0.055
 H2   C3 #7      H3     5    1    5    0     108.219     -0.617      0.002      0.000      0.115
 H3   C3 #7      H2     5    1    5    0     108.219     -0.617      0.002      0.000      0.115
 H2   C3 #7      H4     5    1    5    0     107.587     -1.249      0.002     -0.001      0.115
 H4   C3 #7      H2     5    1    5    0     107.587     -1.249      0.002     -0.001      0.115
 H3   C3 #7      H4     5    1    5    0     107.009     -1.827      0.002     -0.001      0.115
 H4   C3 #7      H3     5    1    5    0     107.009     -1.827      0.002     -0.001      0.115
 S1   C4 #8      H5    18    1    5    0     109.143      2.288      0.000      0.000      0.218
 H5   C4 #8      S1     5    1   18    0     109.143      2.288     -0.002     -0.001      0.121
 S1   C4 #8      H6    18    1    5    0     109.075      2.220      0.000      0.000      0.218
 H6   C4 #8      S1     5    1   18    0     109.075      2.220     -0.002     -0.001      0.121
 S1   C4 #8      H7    18    1    5    0     108.084      1.229      0.000      0.000      0.218
 H7   C4 #8      S1     5    1   18    0     108.084      1.229     -0.001      0.000      0.121
 H5   C4 #8      H6     5    1    5    0     110.844      2.008     -0.002     -0.001      0.115
 H6   C4 #8      H5     5    1    5    0     110.844      2.008     -0.002     -0.001      0.115
 H5   C4 #8      H7     5    1    5    0     109.784      0.948     -0.002      0.000      0.115
 H7   C4 #8      H5     5    1    5    0     109.784      0.948     -0.001      0.000      0.115
 H6   C4 #8      H7     5    1    5    0     109.857      1.021     -0.002     -0.001      0.115
 H7   C4 #8      H6     5    1    5    0     109.857      1.021     -0.001      0.000      0.115
 C2   C5 #9      C6    22   37   37    0     121.700     -4.077      0.036     -0.111      0.300
 C6   C5 #9      C2    37   37   22    0     121.700     -4.077      0.031     -0.094      0.300
 C2   C5 #9      C10   22   37   37    0     120.825     -4.952      0.036     -0.135      0.300
 C10  C5 #9      C2    37   37   22    0     120.825     -4.952      0.031     -0.117      0.300
 C6   C5 #9      C10   37   37   37    0     117.470     -2.507      0.031      0.080     -0.411
 C10  C5 #9      C6    37   37   37    0     117.470     -2.507      0.031      0.081     -0.411
 C5   C6 #10     C7    37   37   37    0     121.395      1.418      0.031     -0.045     -0.411
 C7   C6 #10     C5    37   37   37    0     121.395      1.418      0.023     -0.034     -0.411
 C5   C6 #10     H8    37   37    5    0     119.524     -1.047      0.031     -0.020      0.250
 H8   C6 #10     C5     5   37   37    0     119.524     -1.047      0.005     -0.003      0.279
 C7   C6 #10     H8    37   37    5    0     119.081     -1.490      0.023     -0.022      0.250
 H8   C6 #10     C7     5   37   37    0     119.081     -1.490      0.005     -0.005      0.279
 C6   C7 #11     C8    37   37   37    0     119.989      0.012      0.023      0.000     -0.411
 C8   C7 #11     C6    37   37   37    0     119.989      0.012      0.018      0.000     -0.411
 C6   C7 #11     H9    37   37    5    0     119.931     -0.640      0.023     -0.009      0.250
 H9   C7 #11     C6     5   37   37    0     119.931     -0.640      0.003     -0.001      0.279
 C8   C7 #11     H9    37   37    5    0     120.080     -0.491      0.018     -0.005      0.250
 H9   C7 #11     C8     5   37   37    0     120.080     -0.491      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     119.780     -0.197      0.018      0.004     -0.411
 C9   C8 #12     C7    37   37   37    0     119.780     -0.197      0.018      0.004     -0.411
 C7   C8 #12     H10   37   37    5    0     120.104     -0.467      0.018     -0.005      0.250
 H10  C8 #12     C7     5   37   37    0     120.104     -0.467      0.003     -0.001      0.279
 C9   C8 #12     H10   37   37    5    0     120.116     -0.455      0.018     -0.005      0.250
 H10  C8 #12     C9     5   37   37    0     120.116     -0.455      0.003     -0.001      0.279
 C8   C9 #13     C10   37   37   37    0     119.990      0.013      0.018      0.000     -0.411
 C10  C9 #13     C8    37   37   37    0     119.990      0.013      0.023      0.000     -0.411
 C8   C9 #13     H11   37   37    5    0     120.040     -0.531      0.018     -0.006      0.250
 H11  C9 #13     C8     5   37   37    0     120.040     -0.531      0.003     -0.001      0.279
 C10  C9 #13     H11   37   37    5    0     119.970     -0.601      0.023     -0.009      0.250
 H11  C9 #13     C10    5   37   37    0     119.970     -0.601      0.003     -0.001      0.279
 C5   C10 #14    C9    37   37   37    0     121.374      1.397      0.031     -0.045     -0.411
 C9   C10 #14    C5    37   37   37    0     121.374      1.397      0.023     -0.033     -0.411
 C5   C10 #14    H12   37   37    5    0     119.732     -0.839      0.031     -0.017      0.250
 H12  C10 #14    C5     5   37   37    0     119.732     -0.839      0.005     -0.003      0.279
 C9   C10 #14    H12   37   37    5    0     118.894     -1.677      0.023     -0.024      0.250
 H12  C10 #14    C9     5   37   37    0     118.894     -1.677      0.005     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.4038


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C5   C6   C10 #14       22 37 37 37         0.728       0.000      0.035
 C2   C5   C10  C6 #10        22 37 37 37        -0.721       0.000      0.035
 C6   C5   C10  C2 #6         37 37 37 22         0.698       0.000      0.035
 C5   C6   C7   H8 #22        37 37 37  5         0.099       0.000      0.015
 C5   C6   H8   C7 #11        37 37  5 37        -0.098       0.000      0.015
 C7   C6   H8   C5 #9         37 37  5 37         0.097       0.000      0.015
 C6   C7   C8   H9 #23        37 37 37  5        -0.108       0.000      0.015
 C6   C7   H9   C8 #12        37 37  5 37         0.108       0.000      0.015
 C8   C7   H9   C6 #10        37 37  5 37        -0.108       0.000      0.015
 C7   C8   C9   H10 #24       37 37 37  5        -0.205       0.000      0.015
 C7   C8   H10  C9 #13        37 37  5 37         0.205       0.000      0.015
 C9   C8   H10  C7 #11        37 37  5 37        -0.205       0.000      0.015
 C8   C9   C10  H11 #25       37 37 37  5        -0.170       0.000      0.015
 C8   C9   H11  C10 #14       37 37  5 37         0.170       0.000      0.015
 C10  C9   H11  C8 #12        37 37  5 37        -0.169       0.000      0.015
 C5   C10  C9   H12 #26       37 37 37  5         0.108       0.000      0.015
 C5   C10  H12  C9 #13        37 37  5 37        -0.106       0.000      0.015
 C9   C10  H12  C5 #9         37 37  5 37         0.105       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0013


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      O3 #4      C2       18  22   6  22     0    -108.230     0.197   0.000   0.000   0.217
 S1   C1 #5      C2 #6      O3       18  22  22   6     0     100.333     0.179   0.000   0.000   0.236
 S1   C1 #5      C2 #6      C5       18  22  22  37     0    -153.808     0.095   0.000   0.000   0.236
 S1   C1 #5      C2 #6      H1       18  22  22   5     0      -3.525     0.234   0.000   0.000   0.236
 S1   C1 #5      C3 #7      H2       18  22   1   5     0      71.491     0.021   0.000   0.000   0.236
 S1   C1 #5      C3 #7      H3       18  22   1   5     0     -48.782     0.020   0.000   0.000   0.236
 S1   C1 #5      C3 #7      H4       18  22   1   5     0    -168.504     0.021   0.000   0.000   0.236
 O1   S1 #1      C1 #5      O3       32  18  22   6     0    -164.038     0.018   0.000   0.000   0.112
 O1   S1 #1      C1 #5      C2       32  18  22  22     0     131.195     0.103   0.000   0.000   0.112
 O1   S1 #1      C1 #5      C3       32  18  22   1     0     -30.718     0.054   0.000   0.000   0.112
 O1   S1 #1      C4 #8      H5       32  18   1   5     0     176.190     0.006   0.000   0.585   0.388
 O1   S1 #1      C4 #8      H6       32  18   1   5     0      54.953     0.399   0.000   0.585   0.388
 O1   S1 #1      C4 #8      H7       32  18   1   5     0     -64.453     0.481   0.000   0.585   0.388
 O2   S1 #1      C1 #5      O3       32  18  22   6     0      64.926     0.002   0.000   0.000   0.112
 O2   S1 #1      C1 #5      C2       32  18  22  22     0       0.159     0.112   0.000   0.000   0.112
 O2   S1 #1      C1 #5      C3       32  18  22   1     0    -161.754     0.024   0.000   0.000   0.112
 O2   S1 #1      C4 #8      H5       32  18   1   5     0     -52.482     0.383   0.000   0.585   0.388
 O2   S1 #1      C4 #8      H6       32  18   1   5     0    -173.719     0.017   0.000   0.585   0.388
 O2   S1 #1      C4 #8      H7       32  18   1   5     0      66.875     0.507   0.000   0.585   0.388
 O3   C1 #5      S1 #1      C4        6  22  18   1     0     -49.971     0.008   0.000   0.000   0.112
 O3   C1 #5      C2 #6      C5        6  22  22  37     0     105.859     0.205   0.000   0.000   0.236
 O3   C1 #5      C2 #6      H1        6  22  22   5     0    -103.857     0.196   0.000   0.000   0.236
 O3   C1 #5      C3 #7      H2        6  22   1   5     0    -156.950     0.076   0.000   0.000   0.236
 O3   C1 #5      C3 #7      H3        6  22   1   5     0      82.778     0.074   0.000   0.000   0.236
 O3   C1 #5      C3 #7      H4        6  22   1   5     0     -36.944     0.076   0.000   0.000   0.236
 O3   C2 #6      C1 #5      C3        6  22  22   1     0    -100.011     0.177   0.000   0.000   0.236
 O3   C2 #6      C5 #9      C6        6  22  37  37     0     -38.174     0.000   0.000   0.000   0.000
 O3   C2 #6      C5 #9      C10       6  22  37  37     0     142.674     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #8      H5       22  18   1   5     0      62.803     0.001   0.000   0.000   0.100
 C1   S1 #1      C4 #8      H6       22  18   1   5     0     -58.434     0.000   0.000   0.000   0.100
 C1   S1 #1      C4 #8      H7       22  18   1   5     0    -177.840     0.000   0.000   0.000   0.100
 C1   O3 #4      C2 #6      C5       22   6  22  37     0    -110.149     0.203   0.000   0.000   0.217
 C1   O3 #4      C2 #6      H1       22   6  22   5     0     108.876     0.199   0.000   0.000   0.217
 C1   C2 #6      C5 #9      C6       22  22  37  37     0    -105.442     0.000   0.000   0.000   0.000
 C1   C2 #6      C5 #9      C10      22  22  37  37     0      75.405     0.000   0.000   0.000   0.000
 C2   O3 #4      C1 #5      C3       22   6  22   1     0     118.442     0.217   0.000   0.000   0.217
 C2   C1 #5      S1 #1      C4       22  22  18   1     0    -114.738     0.110   0.000   0.000   0.112
 C2   C1 #5      C3 #7      H2       22  22   1   5     0     -88.311     0.108   0.000   0.000   0.236
 C2   C1 #5      C3 #7      H3       22  22   1   5     0     151.416     0.109   0.000   0.000   0.236
 C2   C1 #5      C3 #7      H4       22  22   1   5     0      31.694     0.108   0.000   0.000   0.236
 C2   C5 #9      C6 #10     C7       22  37  37  37     0    -179.788     0.000   0.000   7.000   0.000
 C2   C5 #9      C6 #10     H8       22  37  37   5     0       0.327     0.000   0.000   7.000   0.000
 C2   C5 #9      C10 #14    C9       22  37  37  37     0     179.791     0.000   0.000   7.000   0.000
 C2   C5 #9      C10 #14    H12      22  37  37   5     0      -0.085     0.000   0.000   7.000   0.000
 C3   C1 #5      S1 #1      C4        1  22  18   1     0      83.349     0.037   0.000   0.000   0.112
 C3   C1 #5      C2 #6      C5        1  22  22  37     0       5.848     0.231   0.000   0.000   0.236
 C3   C1 #5      C2 #6      H1        1  22  22   5     0     156.131     0.081   0.000   0.000   0.236
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.252     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H9       37  37  37   5     0    -179.873     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     C8       37  37  37  37     0      -0.243     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     H11      37  37  37   5     0     179.953     0.000   0.000   7.000   0.000
 C6   C5 #9      C2 #6      H1       37  37  22   5     0     103.185     0.000   0.000   0.000   0.000
 C6   C5 #9      C10 #14    C9       37  37  37  37     0       0.604     0.001   0.000   7.000   0.000
 C6   C5 #9      C10 #14    H12      37  37  37   5     0    -179.273     0.001   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.132     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H10      37  37  37   5     0     179.895     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      C10      37  37  37  37     0      -0.608     0.001   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -0.136     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H11      37  37  37   5     0     179.668     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H8       37  37  37   5     0    -179.862     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H12      37  37  37   5     0     179.635     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H9       37  37  37   5     0    -179.743     0.000   0.000   7.000   0.000
 C10  C5 #9      C2 #6      H1       37  37  22   5     0     -75.968     0.000   0.000   0.000   0.000
 C10  C5 #9      C6 #10     H8       37  37  37   5     0     179.506     0.001   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H10      37  37  37   5     0    -179.900     0.000   0.000   7.000   0.000
 H8   C6 #10     C7 #11     H9        5  37  37   5     0       0.013     0.000   0.000   7.000   0.000
 H9   C7 #11     C8 #12     H10       5  37  37   5     0       0.020     0.000   0.000   7.000   0.000
 H10  C8 #12     C9 #13     H11       5  37  37   5     0      -0.096     0.000   0.000   7.000   0.000
 H11  C9 #13     C10 #14    H12       5  37  37   5     0      -0.170     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.0918


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.118    17.183    40.480   -23.297     9.061     2.874

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O1 #2       3.843   -0.066    0.031   -0.097   12.308  3.590  0.076 
 O3 #4      O2 #3       3.137    0.037    0.403   -0.367   15.037  3.590  0.076 
 C2 #6      O1 #2       3.813   -0.068    0.070   -0.139   -3.352  3.823  0.068 
 C2 #6      O2 #3       2.918    0.836    1.621   -0.785   -4.363  3.823  0.068 
 C3 #7      O1 #2       2.938    0.692    1.418   -0.726   -5.147  3.795  0.069 
 C3 #7      O2 #3       3.940   -0.065    0.043   -0.108   -3.855  3.795  0.069 
 C4 #8      O3 #4       3.070    0.294    0.810   -0.517   -2.486  3.771  0.068 
 C4 #8      C2 #6       3.895   -0.067    0.084   -0.151    0.531  3.961  0.068 
 C4 #8      C3 #7       3.529   -0.012    0.265   -0.277    0.695  3.938  0.068 
 C5 #9      S1 #1       4.177   -0.131    0.105   -0.236   -2.210  4.100  0.133 
 C5 #9      O2 #3       4.341   -0.051    0.019   -0.070    1.573  3.955  0.064 
 C5 #9      C3 #7       3.148    0.687    1.395   -0.708   -0.237  4.075  0.067 
 C6 #10     O3 #4       3.036    0.664    1.339   -0.675    3.584  3.936  0.063 
 C6 #10     C1 #5       3.607    0.016    0.322   -0.306   -0.776  4.095  0.067 
 C6 #10     C3 #7       3.973   -0.065    0.092   -0.157   -1.176  4.075  0.067 
 C7 #11     O3 #4       4.398   -0.046    0.015   -0.060    3.315  3.936  0.063 
 C7 #11     C2 #6       3.831   -0.052    0.155   -0.207   -0.770  4.095  0.067 
 C8 #12     C2 #6       4.332   -0.060    0.032   -0.093   -0.909  4.095  0.067 
 C8 #12     C5 #9       2.825    3.569    5.300   -1.731    0.416  4.193  0.068 
 C9 #13     C1 #5       4.654   -0.045    0.013   -0.058   -0.805  4.095  0.067 
 C9 #13     C2 #6       3.824   -0.051    0.158   -0.209   -0.771  4.095  0.067 
 C9 #13     C3 #7       4.660   -0.044    0.012   -0.055   -1.005  4.075  0.067 
 C9 #13     C6 #10      2.781    4.148    6.057   -1.909    1.979  4.193  0.068 
 C10 #14    S1 #1       4.759   -0.081    0.019   -0.100  -12.138  4.100  0.133 
 C10 #14    O3 #4       3.741   -0.056    0.119   -0.175    2.917  3.936  0.063 
 C10 #14    C1 #5       3.364    0.242    0.723   -0.481   -0.832  4.095  0.067 
 C10 #14    C3 #7       3.604    0.009    0.305   -0.296   -1.295  4.075  0.067 
 C10 #14    C7 #11      2.781    4.147    6.056   -1.909    1.979  4.193  0.068 
 H1 #15     S1 #1       2.892    0.367    0.851   -0.485    9.919  3.643  0.054 
 H1 #15     O2 #3       2.446    0.802    1.347   -0.545   -8.647  3.368  0.034 
 H1 #15     C3 #7       3.582   -0.028    0.030   -0.058    0.651  3.599  0.028 
 H1 #15     C6 #10      3.197    0.049    0.198   -0.149   -1.151  3.793  0.025 
 H1 #15     C10 #14     3.006    0.172    0.394   -0.222   -1.223  3.793  0.025 
 H2 #16     S1 #1       3.091    0.090    0.406   -0.316    0.000  3.643  0.054 
 H2 #16     O1 #2       2.801    0.095    0.324   -0.229    0.000  3.368  0.034 
 H2 #16     O3 #4       3.359   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H2 #16     C2 #6       3.169    0.015    0.149   -0.134    0.000  3.633  0.027 
 H2 #16     C5 #9       3.471   -0.013    0.075   -0.088    0.000  3.793  0.025 
 H2 #16     C10 #14     3.492   -0.015    0.069   -0.084    0.000  3.793  0.025 
 H3 #17     S1 #1       2.911    0.329    0.794   -0.465    0.000  3.643  0.054 
 H3 #17     O1 #2       2.932    0.021    0.191   -0.170    0.000  3.368  0.034 
 H3 #17     O3 #4       2.925    0.010    0.173   -0.163    0.000  3.325  0.035 
 H3 #17     C2 #6       3.515   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H3 #17     C4 #8       3.159    0.010    0.141   -0.131    0.000  3.599  0.028 
 H4 #18     S1 #1       3.738   -0.053    0.039   -0.092    0.000  3.643  0.054 
 H4 #18     O3 #4       2.616    0.276    0.610   -0.334    0.000  3.325  0.035 
 H4 #18     C2 #6       2.851    0.224    0.488   -0.264    0.000  3.633  0.027 
 H4 #18     C5 #9       2.867    0.345    0.646   -0.301    0.000  3.793  0.025 
 H4 #18     C6 #10      3.368    0.001    0.108   -0.107    0.000  3.793  0.025 
 H4 #18     C10 #14     3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H5 #19     O1 #2       3.526   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H5 #19     O2 #3       2.805    0.092    0.318   -0.226    0.000  3.368  0.034 
 H5 #19     O3 #4       2.741    0.118    0.365   -0.247    0.000  3.325  0.035 
 H5 #19     C1 #5       3.020    0.077    0.259   -0.182    0.000  3.633  0.027 
 H5 #19     C2 #6       3.754   -0.026    0.018   -0.044    0.000  3.633  0.027 
 H6 #20     O1 #2       2.820    0.081    0.300   -0.219    0.000  3.368  0.034 
 H6 #20     O2 #3       3.525   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H6 #20     O3 #4       3.292   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H6 #20     C1 #5       2.979    0.103    0.302   -0.199    0.000  3.633  0.027 
 H6 #20     C3 #7       3.213   -0.002    0.115   -0.118    0.000  3.599  0.028 
 H6 #20     H3 #17      2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H7 #21     O1 #2       2.877    0.046    0.238   -0.192    0.000  3.368  0.034 
 H7 #21     O2 #3       2.898    0.036    0.219   -0.183    0.000  3.368  0.034 
 H7 #21     C1 #5       3.781   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H8 #22     O3 #4       2.773    0.091    0.321   -0.230   -5.223  3.325  0.035 
 H8 #22     C1 #5       3.738   -0.027    0.019   -0.046    0.999  3.633  0.027 
 H8 #22     C2 #6       2.754    0.372    0.702   -0.330    1.066  3.633  0.027 
 H8 #22     C8 #12      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H8 #22     C9 #13      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H8 #22     C10 #14     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #23     C5 #9       3.423   -0.008    0.088   -0.096   -0.344  3.793  0.025 
 H9 #23     C9 #13      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #23     C10 #14     3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H9 #23     H8 #22      2.469    0.060    0.204   -0.144    2.225  2.970  0.022 
 H10 #24    C5 #9       3.911   -0.024    0.017   -0.040   -0.402  3.793  0.025 
 H10 #24    C6 #10      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H10 #24    C10 #14     3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H10 #24    H9 #23      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H11 #25    C5 #9       3.424   -0.008    0.088   -0.096   -0.344  3.793  0.025 
 H11 #25    C6 #10      3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H11 #25    C7 #11      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H11 #25    H10 #24     2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H12 #26    C1 #5       3.311   -0.013    0.088   -0.101    1.126  3.633  0.027 
 H12 #26    C2 #6       2.740    0.397    0.738   -0.341    1.071  3.633  0.027 
 H12 #26    C3 #7       3.582   -0.028    0.030   -0.058    1.303  3.599  0.028 
 H12 #26    C6 #10      3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H12 #26    C7 #11      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H12 #26    C8 #12      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H12 #26    H1 #15      3.031   -0.021    0.017   -0.038    1.617  2.970  0.022 
 H12 #26    H11 #25     2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JAHTOB

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3        22    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 O1 #13        6    CL1 #14      12    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       CR3R   C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 O1 #13      OC=C   CL1 #14     CL     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.037    C2 #2     -0.068    C3 #3     -0.110    C4 #4      0.095
 C5 #5      0.095    C6 #6      0.280    C7 #7      0.028    C8 #8     -0.150
 C9 #9     -0.150    C10 #10    0.177    C11 #11   -0.150    C12 #12   -0.150
 O1 #13    -0.357    CL1 #14   -0.177    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.150
 H11 #25    0.150    H12 #26    0.150    H13 #27    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 O1 #13     0.000    CL1 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     61.73877
 
 Bond Stretching          4.49182
 Angle Bending           49.63995
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -5.58498
 Bond Torsion
     Rotatable Bonds     -1.20409
     Ring Bonds           0.00000
     Total Torsion       -1.20409
 Nonbonded
     vdW Repulsion       44.92489
     vdW Attraction     -24.50382
     Net vdW             20.42107
 Electrostatic           -6.02499
 
     RMS gradient =  1.56E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.305    1.333   -0.028     0.579     9.505
 C1 #1      C3 #3          2   22     0      1.428    1.448   -0.020     0.144     4.926
 C1 #1      O1 #13         2    6     0      1.312    1.373   -0.061     1.696     5.520
 C2 #2      C3 #3          2   22     0      1.480    1.448    0.032     0.333     4.926
 C2 #2      C7 #7          2   37     1      1.423    1.449   -0.026     0.263     5.007
 C3 #3      C4 #4         22    1     0      1.501    1.482    0.019     0.108     4.286
 C3 #3      C5 #5         22    1     0      1.501    1.482    0.019     0.109     4.286
 C4 #4      H1 #15         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #4      H2 #16         1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #4      H3 #17         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #5      H4 #18         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #5      H5 #19         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #5      H6 #20         1    5     0      1.097    1.093    0.004     0.004     4.766
 C6 #6      O1 #13         1    6     0      1.421    1.418    0.003     0.003     5.047
 C6 #6      H7 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #6      H8 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #6      H9 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #7      C8 #8         37   37     0      1.401    1.374    0.027     0.268     5.573
 C7 #7      C12 #12       37   37     0      1.399    1.374    0.025     0.235     5.573
 C8 #8      C9 #9         37   37     0      1.398    1.374    0.024     0.223     5.573
 C8 #8      H10 #24       37    5     0      1.088    1.084    0.004     0.006     5.306
 C9 #9      C10 #10       37   37     0      1.392    1.374    0.018     0.130     5.573
 C9 #9      H11 #25       37    5     0      1.087    1.084    0.003     0.002     5.306
 C10 #10    C11 #11       37   37     0      1.393    1.374    0.019     0.134     5.573
 C10 #10    CL1 #14       37   12     0      1.720    1.721   -0.001     0.000     3.378
 C11 #11    C12 #12       37   37     0      1.399    1.374    0.025     0.231     5.573
 C11 #11    H12 #26       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #12    H13 #27       37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     4.4918


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     2    2   22    3      65.376     66.165     -0.789      0.002      0.149
 C2   C1 #1      O1     2    2    6    0     151.494    121.267     30.227     17.652      1.117
 C3   C1 #1      O1    22    2    6    0     143.131    120.560     22.571     10.161      1.080
 C1   C2 #2      C3     2    2   22    3      61.342     66.165     -4.823      0.079      0.149
 C1   C2 #2      C7     2    2   37    1     155.642    117.508     38.134     13.989      0.598
 C3   C2 #2      C7    22    2   37    1     143.016    124.693     18.323      5.173      0.806
 C1   C3 #3      C2     2   22    2    3      53.283     48.820      4.463      0.111      0.263
 C1   C3 #3      C4     2   22    1    0     118.539    118.360      0.179      0.001      0.884
 C1   C3 #3      C5     2   22    1    0     118.539    118.360      0.179      0.001      0.884
 C2   C3 #3      C4     2   22    1    0     118.223    118.360     -0.137      0.000      0.884
 C2   C3 #3      C5     2   22    1    0     118.224    118.360     -0.136      0.000      0.884
 C4   C3 #3      C5     1   22    1    0     115.743    116.483     -0.740      0.011      0.903
 C3   C4 #4      H1    22    1    5    0     110.313    110.380     -0.067      0.000      0.618
 C3   C4 #4      H2    22    1    5    0     112.800    110.380      2.420      0.078      0.618
 C3   C4 #4      H3    22    1    5    0     110.312    110.380     -0.068      0.000      0.618
 H1   C4 #4      H2     5    1    5    0     107.620    108.836     -1.216      0.017      0.516
 H1   C4 #4      H3     5    1    5    0     107.975    108.836     -0.861      0.008      0.516
 H2   C4 #4      H3     5    1    5    0     107.649    108.836     -1.187      0.016      0.516
 C3   C5 #5      H4    22    1    5    0     110.312    110.380     -0.068      0.000      0.618
 C3   C5 #5      H5    22    1    5    0     110.313    110.380     -0.067      0.000      0.618
 C3   C5 #5      H6    22    1    5    0     112.798    110.380      2.418      0.078      0.618
 H4   C5 #5      H5     5    1    5    0     107.976    108.836     -0.860      0.008      0.516
 H4   C5 #5      H6     5    1    5    0     107.648    108.836     -1.188      0.016      0.516
 H5   C5 #5      H6     5    1    5    0     107.622    108.836     -1.214      0.017      0.516
 O1   C6 #6      H7     6    1    5    0     111.013    108.577      2.436      0.100      0.781
 O1   C6 #6      H8     6    1    5    0     108.078    108.577     -0.499      0.004      0.781
 O1   C6 #6      H9     6    1    5    0     111.013    108.577      2.436      0.100      0.781
 H7   C6 #6      H8     5    1    5    0     108.021    108.836     -0.815      0.008      0.516
 H7   C6 #6      H9     5    1    5    0     110.564    108.836      1.728      0.033      0.516
 H8   C6 #6      H9     5    1    5    0     108.022    108.836     -0.814      0.008      0.516
 C2   C7 #7      C8     2   37   37    1     119.911    119.695      0.216      0.001      0.712
 C2   C7 #7      C12    2   37   37    1     121.113    119.695      1.418      0.031      0.712
 C8   C7 #7      C12   37   37   37    0     118.976    119.977     -1.001      0.015      0.669
 C7   C8 #8      C9    37   37   37    0     120.623    119.977      0.646      0.006      0.669
 C7   C8 #8      H10   37   37    5    0     120.409    120.571     -0.162      0.000      0.563
 C9   C8 #8      H10   37   37    5    0     118.968    120.571     -1.603      0.032      0.563
 C8   C9 #9      C10   37   37   37    0     119.732    119.977     -0.245      0.001      0.669
 C8   C9 #9      H11   37   37    5    0     119.746    120.571     -0.825      0.008      0.563
 C10  C9 #9      H11   37   37    5    0     120.522    120.571     -0.049      0.000      0.563
 C9   C10 #10    C11   37   37   37    0     120.299    119.977      0.322      0.002      0.669
 C9   C10 #10    CL1   37   37   12    0     119.854    118.495      1.359      0.038      0.950
 C11  C10 #10    CL1   37   37   12    0     119.846    118.495      1.351      0.038      0.950
 C10  C11 #11    C12   37   37   37    0     119.814    119.977     -0.163      0.000      0.669
 C10  C11 #11    H12   37   37    5    0     120.454    120.571     -0.117      0.000      0.563
 C12  C11 #11    H12   37   37    5    0     119.732    120.571     -0.839      0.009      0.563
 C7   C12 #12    C11   37   37   37    0     120.556    119.977      0.579      0.005      0.669
 C7   C12 #12    H13   37   37    5    0     120.625    120.571      0.054      0.000      0.563
 C11  C12 #12    H13   37   37    5    0     118.819    120.571     -1.752      0.038      0.563
 C1   O1 #13     C6     2    6    1    0     113.000    103.614      9.386      1.745      0.967

     TOTAL ANGLE STRAIN ENERGY =    49.6400


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     2    2   22    5      65.376     -0.789     -0.028      0.017      0.300
 C3   C1 #1      C2    22    2    2    5      65.376     -0.789     -0.020      0.012      0.300
 C2   C1 #1      O1     2    2    6    0     151.494     30.227     -0.028     -0.253      0.118
 O1   C1 #1      C2     6    2    2    0     151.494     30.227     -0.061     -2.686      0.576
 C3   C1 #1      O1    22    2    6    0     143.131     22.571     -0.020     -0.336      0.300
 O1   C1 #1      C3     6    2   22    0     143.131     22.571     -0.061     -1.045      0.300
 C1   C2 #2      C3     2    2   22    5      61.342     -4.823     -0.028      0.103      0.300
 C3   C2 #2      C1    22    2    2    5      61.342     -4.823      0.032     -0.115      0.300
 C1   C2 #2      C7     2    2   37    2     155.642     38.134     -0.028     -0.387      0.143
 C7   C2 #2      C1    37    2    2    2     155.642     38.134     -0.026     -0.434      0.172
 C3   C2 #2      C7    22    2   37    2     143.016     18.323      0.032      0.437      0.300
 C7   C2 #2      C3    37    2   22    2     143.016     18.323     -0.026     -0.363      0.300
 C1   C3 #3      C2     2   22    2    5      53.283      4.463     -0.020     -0.066      0.300
 C2   C3 #3      C1     2   22    2    5      53.283      4.463      0.032      0.106      0.300
 C1   C3 #3      C4     2   22    1    0     118.539      0.179     -0.020     -0.003      0.300
 C4   C3 #3      C1     1   22    2    0     118.539      0.179      0.019      0.003      0.300
 C1   C3 #3      C5     2   22    1    0     118.539      0.179     -0.020     -0.003      0.300
 C5   C3 #3      C1     1   22    2    0     118.539      0.179      0.019      0.003      0.300
 C2   C3 #3      C4     2   22    1    0     118.223     -0.137      0.032     -0.003      0.300
 C4   C3 #3      C2     1   22    2    0     118.223     -0.137      0.019     -0.002      0.300
 C2   C3 #3      C5     2   22    1    0     118.224     -0.136      0.032     -0.003      0.300
 C5   C3 #3      C2     1   22    2    0     118.224     -0.136      0.019     -0.002      0.300
 C4   C3 #3      C5     1   22    1    0     115.743     -0.740      0.019     -0.011      0.300
 C5   C3 #3      C4     1   22    1    0     115.743     -0.740      0.019     -0.011      0.300
 C3   C4 #4      H1    22    1    5    0     110.313     -0.067      0.019     -0.001      0.267
 H1   C4 #4      C3     5    1   22    0     110.313     -0.067      0.003      0.000      0.055
 C3   C4 #4      H2    22    1    5    0     112.800      2.420      0.019      0.031      0.267
 H2   C4 #4      C3     5    1   22    0     112.800      2.420      0.004      0.001      0.055
 C3   C4 #4      H3    22    1    5    0     110.312     -0.068      0.019     -0.001      0.267
 H3   C4 #4      C3     5    1   22    0     110.312     -0.068      0.003      0.000      0.055
 H1   C4 #4      H2     5    1    5    0     107.620     -1.216      0.003     -0.001      0.115
 H2   C4 #4      H1     5    1    5    0     107.620     -1.216      0.004     -0.001      0.115
 H1   C4 #4      H3     5    1    5    0     107.975     -0.861      0.003     -0.001      0.115
 H3   C4 #4      H1     5    1    5    0     107.975     -0.861      0.003     -0.001      0.115
 H2   C4 #4      H3     5    1    5    0     107.649     -1.187      0.004     -0.001      0.115
 H3   C4 #4      H2     5    1    5    0     107.649     -1.187      0.003     -0.001      0.115
 C3   C5 #5      H4    22    1    5    0     110.312     -0.068      0.019     -0.001      0.267
 H4   C5 #5      C3     5    1   22    0     110.312     -0.068      0.003      0.000      0.055
 C3   C5 #5      H5    22    1    5    0     110.313     -0.067      0.019     -0.001      0.267
 H5   C5 #5      C3     5    1   22    0     110.313     -0.067      0.003      0.000      0.055
 C3   C5 #5      H6    22    1    5    0     112.798      2.418      0.019      0.031      0.267
 H6   C5 #5      C3     5    1   22    0     112.798      2.418      0.004      0.001      0.055
 H4   C5 #5      H5     5    1    5    0     107.976     -0.860      0.003     -0.001      0.115
 H5   C5 #5      H4     5    1    5    0     107.976     -0.860      0.003     -0.001      0.115
 H4   C5 #5      H6     5    1    5    0     107.648     -1.188      0.003     -0.001      0.115
 H6   C5 #5      H4     5    1    5    0     107.648     -1.188      0.004     -0.001      0.115
 H5   C5 #5      H6     5    1    5    0     107.622     -1.214      0.003     -0.001      0.115
 H6   C5 #5      H5     5    1    5    0     107.622     -1.214      0.004     -0.001      0.115
 O1   C6 #6      H7     6    1    5    0     111.013      2.436      0.003      0.007      0.436
 H7   C6 #6      O1     5    1    6    0     111.013      2.436      0.003      0.000      0.013
 O1   C6 #6      H8     6    1    5    0     108.078     -0.499      0.003     -0.001      0.436
 H8   C6 #6      O1     5    1    6    0     108.078     -0.499      0.001      0.000      0.013
 O1   C6 #6      H9     6    1    5    0     111.013      2.436      0.003      0.007      0.436
 H9   C6 #6      O1     5    1    6    0     111.013      2.436      0.003      0.000      0.013
 H7   C6 #6      H8     5    1    5    0     108.021     -0.815      0.003     -0.001      0.115
 H8   C6 #6      H7     5    1    5    0     108.021     -0.815      0.001      0.000      0.115
 H7   C6 #6      H9     5    1    5    0     110.564      1.728      0.003      0.001      0.115
 H9   C6 #6      H7     5    1    5    0     110.564      1.728      0.003      0.001      0.115
 H8   C6 #6      H9     5    1    5    0     108.022     -0.814      0.001      0.000      0.115
 H9   C6 #6      H8     5    1    5    0     108.022     -0.814      0.003     -0.001      0.115
 C2   C7 #7      C8     2   37   37    1     119.911      0.216     -0.026     -0.005      0.321
 C8   C7 #7      C2    37   37    2    1     119.911      0.216      0.027      0.003      0.235
 C2   C7 #7      C12    2   37   37    1     121.113      1.418     -0.026     -0.030      0.321
 C12  C7 #7      C2    37   37    2    1     121.113      1.418      0.025      0.021      0.235
 C8   C7 #7      C12   37   37   37    0     118.976     -1.001      0.027      0.027     -0.411
 C12  C7 #7      C8    37   37   37    0     118.976     -1.001      0.025      0.026     -0.411
 C7   C8 #8      C9    37   37   37    0     120.623      0.646      0.027     -0.018     -0.411
 C9   C8 #8      C7    37   37   37    0     120.623      0.646      0.024     -0.016     -0.411
 C7   C8 #8      H10   37   37    5    0     120.409     -0.162      0.027     -0.003      0.250
 H10  C8 #8      C7     5   37   37    0     120.409     -0.162      0.004      0.000      0.279
 C9   C8 #8      H10   37   37    5    0     118.968     -1.603      0.024     -0.024      0.250
 H10  C8 #8      C9     5   37   37    0     118.968     -1.603      0.004     -0.005      0.279
 C8   C9 #9      C10   37   37   37    0     119.732     -0.245      0.024      0.006     -0.411
 C10  C9 #9      C8    37   37   37    0     119.732     -0.245      0.018      0.005     -0.411
 C8   C9 #9      H11   37   37    5    0     119.746     -0.825      0.024     -0.013      0.250
 H11  C9 #9      C8     5   37   37    0     119.746     -0.825      0.003     -0.001      0.279
 C10  C9 #9      H11   37   37    5    0     120.522     -0.049      0.018     -0.001      0.250
 H11  C9 #9      C10    5   37   37    0     120.522     -0.049      0.003      0.000      0.279
 C9   C10 #10    C11   37   37   37    0     120.299      0.322      0.018     -0.006     -0.411
 C11  C10 #10    C9    37   37   37    0     120.299      0.322      0.019     -0.006     -0.411
 C9   C10 #10    CL1   37   37   12    0     119.854      1.359      0.018      0.019      0.300
 CL1  C10 #10    C9    12   37   37    0     119.854      1.359     -0.001     -0.002      0.500
 C11  C10 #10    CL1   37   37   12    0     119.846      1.351      0.019      0.019      0.300
 CL1  C10 #10    C11   12   37   37    0     119.846      1.351     -0.001     -0.002      0.500
 C10  C11 #11    C12   37   37   37    0     119.814     -0.163      0.019      0.003     -0.411
 C12  C11 #11    C10   37   37   37    0     119.814     -0.163      0.025      0.004     -0.411
 C10  C11 #11    H12   37   37    5    0     120.454     -0.117      0.019     -0.001      0.250
 H12  C11 #11    C10    5   37   37    0     120.454     -0.117      0.003      0.000      0.279
 C12  C11 #11    H12   37   37    5    0     119.732     -0.839      0.025     -0.013      0.250
 H12  C11 #11    C12    5   37   37    0     119.732     -0.839      0.003     -0.002      0.279
 C7   C12 #12    C11   37   37   37    0     120.556      0.579      0.025     -0.015     -0.411
 C11  C12 #12    C7    37   37   37    0     120.556      0.579      0.025     -0.015     -0.411
 C7   C12 #12    H13   37   37    5    0     120.625      0.054      0.025      0.001      0.250
 H13  C12 #12    C7     5   37   37    0     120.625      0.054      0.002      0.000      0.279
 C11  C12 #12    H13   37   37    5    0     118.819     -1.752      0.025     -0.027      0.250
 H13  C12 #12    C11    5   37   37    0     118.819     -1.752      0.002     -0.003      0.279
 C1   O1 #13     C6     2    6    1    0     113.000      9.386     -0.061     -0.543      0.375
 C6   O1 #13     C1     1    6    2    0     113.000      9.386      0.003      0.010      0.157

     TOTAL STRETCH-BEND STRAIN ENERGY =    -5.5850


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   O1 #13         2  2 22  6         0.000       0.000      0.020
 C2   C1   O1   C3 #3          2  2  6 22         0.000       0.000      0.020
 C3   C1   O1   C2 #2         22  2  6  2         0.000       0.000      0.020
 C1   C2   C3   C7 #7          2  2 22 37         0.000       0.000      0.020
 C1   C2   C7   C3 #3          2  2 37 22         0.000       0.000      0.020
 C3   C2   C7   C1 #1         22  2 37  2         0.000       0.000      0.020
 C2   C7   C8   C12 #12        2 37 37 37         0.000       0.000      0.031
 C2   C7   C12  C8 #8          2 37 37 37         0.000       0.000      0.031
 C8   C7   C12  C2 #2         37 37 37  2         0.000       0.000      0.031
 C7   C8   C9   H10 #24       37 37 37  5         0.000       0.000      0.015
 C7   C8   H10  C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C8   H10  C7 #7         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H11 #25       37 37 37  5         0.000       0.000      0.015
 C8   C9   H11  C10 #10       37 37  5 37         0.000       0.000      0.015
 C10  C9   H11  C8 #8         37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  CL1 #14       37 37 37 12         0.000       0.000      0.035
 C9   C10  CL1  C11 #11       37 37 12 37         0.000       0.000      0.035
 C11  C10  CL1  C9 #9         37 37 12 37         0.000       0.000      0.035
 C10  C11  C12  H12 #26       37 37 37  5         0.000       0.000      0.015
 C10  C11  H12  C12 #12       37 37  5 37         0.000       0.000      0.015
 C12  C11  H12  C10 #10       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  H13 #27       37 37 37  5         0.000       0.000      0.015
 C7   C12  H13  C11 #11       37 37  5 37         0.000       0.000      0.015
 C11  C12  H13  C7 #7         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        2   2  22   1     0     106.029     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      C5        2   2  22   1     0    -106.028     0.000   0.000   0.000   0.000
 C1   C2 #2      C7 #7      C8        2   2  37  37     1     179.995     0.000   0.000   1.542   0.434
 C1   C2 #2      C7 #7      C12       2   2  37  37     1      -0.008     0.434   0.000   1.542   0.434
 C1   C3 #3      C2 #2      C7        2  22   2  37     2     179.996     0.000   0.000   0.000   0.000
 C1   C3 #3      C4 #4      H1        2  22   1   5     0     150.694     0.114   0.000   0.000   0.236
 C1   C3 #3      C4 #4      H2        2  22   1   5     0      30.314     0.116   0.000   0.000   0.236
 C1   C3 #3      C4 #4      H3        2  22   1   5     0     -90.103     0.119   0.000   0.000   0.236
 C1   C3 #3      C5 #5      H4        2  22   1   5     0      90.103     0.119   0.000   0.000   0.236
 C1   C3 #3      C5 #5      H5        2  22   1   5     0    -150.693     0.114   0.000   0.000   0.236
 C1   C3 #3      C5 #5      H6        2  22   1   5     0     -30.311     0.116   0.000   0.000   0.236
 C1   O1 #13     C6 #6      H7        2   6   1   5     0      61.706     0.001   0.000   0.000   0.306
 C1   O1 #13     C6 #6      H8        2   6   1   5     0     180.000     0.000   0.000   0.000   0.306
 C1   O1 #13     C6 #6      H9        2   6   1   5     0     -61.704     0.001   0.000   0.000   0.306
 C2   C1 #1      C3 #3      C4        2   2  22   1     0    -105.422     0.000   0.000   0.000   0.000
 C2   C1 #1      C3 #3      C5        2   2  22   1     0     105.424     0.000   0.000   0.000   0.000
 C2   C1 #1      O1 #13     C6        2   2   6   1     0      -0.004    -3.008  -1.953   3.953  -1.055
 C2   C3 #3      C1 #1      O1        2  22   2   6     0     179.997     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      H1        2  22   1   5     0      89.412     0.114   0.000   0.000   0.236
 C2   C3 #3      C4 #4      H2        2  22   1   5     0     -30.968     0.112   0.000   0.000   0.236
 C2   C3 #3      C4 #4      H3        2  22   1   5     0    -151.385     0.109   0.000   0.000   0.236
 C2   C3 #3      C5 #5      H4        2  22   1   5     0     151.385     0.109   0.000   0.000   0.236
 C2   C3 #3      C5 #5      H5        2  22   1   5     0     -89.411     0.114   0.000   0.000   0.236
 C2   C3 #3      C5 #5      H6        2  22   1   5     0      30.971     0.112   0.000   0.000   0.236
 C2   C7 #7      C8 #8      C9        2  37  37  37     0     179.997     0.000   0.000   7.000   0.000
 C2   C7 #7      C8 #8      H10       2  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C2   C7 #7      C12 #12    C11       2  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C2   C7 #7      C12 #12    H13       2  37  37   5     0       0.006     0.000   0.000   7.000   0.000
 C3   C1 #1      C2 #2      C7       22   2   2  37     0    -179.995     0.000   0.000  12.000   0.000
 C3   C1 #1      O1 #13     C6       22   2   6   1     0    -179.998     0.000   0.000   3.100   0.000
 C3   C2 #2      C1 #1      O1       22   2   2   6     0    -179.996     0.000   0.000  12.000   0.000
 C3   C2 #2      C7 #7      C8       22   2  37  37     1       0.003     0.000   0.000   2.000   0.000
 C3   C2 #2      C7 #7      C12      22   2  37  37     1     180.000     0.000   0.000   2.000   0.000
 C4   C3 #3      C1 #1      O1        1  22   2   6     0      74.575     0.000   0.000   0.000   0.000
 C4   C3 #3      C2 #2      C7        1  22   2  37     2     -73.974     0.000   0.000   0.000   0.000
 C4   C3 #3      C5 #5      H4        1  22   1   5     0     -59.893     0.000   0.000   0.000   0.236
 C4   C3 #3      C5 #5      H5        1  22   1   5     0      59.310     0.000   0.000   0.000   0.236
 C4   C3 #3      C5 #5      H6        1  22   1   5     0     179.693     0.000   0.000   0.000   0.236
 C5   C3 #3      C1 #1      O1        1  22   2   6     0     -74.579     0.000   0.000   0.000   0.000
 C5   C3 #3      C2 #2      C7        1  22   2  37     2      73.968     0.000   0.000   0.000   0.000
 C5   C3 #3      C4 #4      H1        1  22   1   5     0     -59.310     0.000   0.000   0.000   0.236
 C5   C3 #3      C4 #4      H2        1  22   1   5     0    -179.690     0.000   0.000   0.000   0.236
 C5   C3 #3      C4 #4      H3        1  22   1   5     0      59.893     0.000   0.000   0.000   0.236
 C7   C2 #2      C1 #1      O1       37   2   2   6     0       0.009     0.000   0.000  12.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H11      37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C7   C12 #12    C11 #11    C10      37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C7   C12 #12    C11 #11    H12      37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C8   C7 #7      C12 #12    C11      37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C8   C7 #7      C12 #12    H13      37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C11      37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    CL1      37  37  37  12     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      C12      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    C12      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H12      37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H10      37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H13      37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H11      37  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 C12  C7 #7      C8 #8      H10      37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    CL1      37  37  37  12     0     179.996     0.000   0.000   7.000   0.000
 CL1  C10 #10    C9 #9      H11      12  37  37   5     0       0.008     0.000   0.000   7.000   0.000
 CL1  C10 #10    C11 #11    H12      12  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H10  C8 #8      C9 #9      H11       5  37  37   5     0      -0.006     0.000   0.000   7.000   0.000
 H12  C11 #11    C12 #12    H13       5  37  37   5     0      -0.006     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.2041


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.192    20.421    44.925   -24.504    -6.025    -1.204

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      C2 #2       3.090    0.894    1.693   -0.799   -1.519  4.075  0.067 
 C6 #6      C3 #3       3.707   -0.053    0.156   -0.209   -2.042  3.961  0.068 
 C7 #7      C4 #4       3.594    0.014    0.315   -0.301    0.184  4.075  0.067 
 C7 #7      C5 #5       3.594    0.014    0.315   -0.301    0.184  4.075  0.067 
 C7 #7      C6 #6       3.898   -0.061    0.117   -0.178    0.669  4.075  0.067 
 C8 #8      C1 #1       3.745   -0.007    0.277   -0.283   -0.361  4.193  0.068 
 C8 #8      C3 #3       3.319    0.315    0.839   -0.524    1.220  4.095  0.067 
 C8 #8      C4 #4       3.886   -0.060    0.122   -0.182   -1.202  4.075  0.067 
 C8 #8      C5 #5       3.886   -0.060    0.122   -0.182   -1.202  4.075  0.067 
 C9 #9      C2 #2       3.728    0.000    0.292   -0.292    0.676  4.193  0.068 
 C9 #9      C3 #3       4.713   -0.042    0.011   -0.053    1.150  4.095  0.067 
 C10 #10    C2 #2       4.225   -0.068    0.062   -0.129   -0.940  4.193  0.068 
 C10 #10    C7 #7       2.802    3.861    5.682   -1.822    0.439  4.193  0.068 
 C11 #11    C1 #1       4.776   -0.045    0.012   -0.058   -0.379  4.193  0.068 
 C11 #11    C2 #2       3.737   -0.003    0.284   -0.287    0.675  4.193  0.068 
 C11 #11    C8 #8       2.788    4.049    5.928   -1.879    1.974  4.193  0.068 
 C12 #12    C1 #1       3.399    0.319    0.849   -0.530   -0.398  4.193  0.068 
 C12 #12    C3 #3       3.928   -0.062    0.113   -0.176    1.033  4.095  0.067 
 C12 #12    C6 #6       3.782   -0.047    0.170   -0.216   -3.640  4.075  0.067 
 C12 #12    C9 #9       2.790    4.020    5.890   -1.870    1.973  4.193  0.068 
 O1 #13     C4 #4       3.466   -0.040    0.196   -0.235   -2.400  3.771  0.068 
 O1 #13     C5 #5       3.466   -0.040    0.196   -0.235   -2.400  3.771  0.068 
 O1 #13     C7 #7       3.754   -0.057    0.114   -0.171   -0.663  3.936  0.063 
 O1 #13     C12 #12     4.144   -0.057    0.032   -0.089    4.236  3.936  0.063 
 CL1 #14    C7 #7       4.522   -0.110    0.044   -0.153   -0.365  4.142  0.136 
 CL1 #14    C8 #8       3.997   -0.130    0.215   -0.344    1.634  4.142  0.136 
 CL1 #14    C12 #12     3.998   -0.130    0.214   -0.344    1.633  4.142  0.136 
 H1 #15     C1 #1       3.384   -0.002    0.102   -0.103    0.000  3.793  0.025 
 H1 #15     C2 #2       3.064    0.123    0.319   -0.196    0.000  3.793  0.025 
 H1 #15     C5 #5       2.808    0.250    0.531   -0.281    0.000  3.599  0.028 
 H1 #15     C7 #7       3.782   -0.025    0.026   -0.050    0.000  3.793  0.025 
 H1 #15     C8 #8       3.663   -0.023    0.038   -0.062    0.000  3.793  0.025 
 H2 #16     C1 #1       2.685    0.768    1.226   -0.458    0.000  3.793  0.025 
 H2 #16     C2 #2       2.712    0.686    1.115   -0.429    0.000  3.793  0.025 
 H2 #16     C5 #5       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H2 #16     C7 #7       3.597   -0.021    0.048   -0.069    0.000  3.793  0.025 
 H2 #16     C8 #8       4.012   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H2 #16     O1 #13      3.484   -0.033    0.019   -0.052    0.000  3.325  0.035 
 H3 #17     C1 #1       3.034    0.146    0.355   -0.209    0.000  3.793  0.025 
 H3 #17     C2 #2       3.431   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H3 #17     C5 #5       2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H4 #18     C1 #1       3.034    0.146    0.355   -0.209    0.000  3.793  0.025 
 H4 #18     C2 #2       3.431   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H4 #18     C4 #4       2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H4 #18     H3 #17      2.638    0.001    0.094   -0.093    0.000  2.970  0.022 
 H5 #19     C1 #1       3.384   -0.002    0.102   -0.103    0.000  3.793  0.025 
 H5 #19     C2 #2       3.064    0.123    0.319   -0.196    0.000  3.793  0.025 
 H5 #19     C4 #4       2.808    0.250    0.531   -0.281    0.000  3.599  0.028 
 H5 #19     C7 #7       3.782   -0.025    0.026   -0.050    0.000  3.793  0.025 
 H5 #19     C8 #8       3.663   -0.023    0.038   -0.062    0.000  3.793  0.025 
 H5 #19     H1 #15      2.629    0.002    0.098   -0.096    0.000  2.970  0.022 
 H6 #20     C1 #1       2.685    0.768    1.226   -0.458    0.000  3.793  0.025 
 H6 #20     C2 #2       2.712    0.686    1.115   -0.429    0.000  3.793  0.025 
 H6 #20     C4 #4       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H6 #20     C7 #7       3.597   -0.021    0.048   -0.069    0.000  3.793  0.025 
 H6 #20     C8 #8       4.012   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H6 #20     O1 #13      3.484   -0.033    0.019   -0.052    0.000  3.325  0.035 
 H7 #21     C1 #1       2.597    1.098    1.664   -0.566    0.000  3.793  0.025 
 H7 #21     C2 #2       3.121    0.086    0.260   -0.175    0.000  3.793  0.025 
 H7 #21     C7 #7       3.692   -0.024    0.035   -0.059    0.000  3.793  0.025 
 H7 #21     C12 #12     3.408   -0.005    0.093   -0.099    0.000  3.793  0.025 
 H8 #22     C1 #1       3.196    0.049    0.199   -0.150    0.000  3.793  0.025 
 H9 #23     C1 #1       2.597    1.098    1.664   -0.566    0.000  3.793  0.025 
 H9 #23     C2 #2       3.121    0.086    0.260   -0.175    0.000  3.793  0.025 
 H9 #23     C7 #7       3.692   -0.024    0.035   -0.059    0.000  3.793  0.025 
 H9 #23     C12 #12     3.408   -0.005    0.093   -0.099    0.000  3.793  0.025 
 H10 #24    C1 #1       3.867   -0.024    0.019   -0.043    0.467  3.793  0.025 
 H10 #24    C2 #2       2.677    0.794    1.261   -0.467   -0.937  3.793  0.025 
 H10 #24    C3 #3       3.042    0.065    0.239   -0.174   -1.772  3.633  0.027 
 H10 #24    C4 #4       3.406   -0.024    0.056   -0.080    1.369  3.599  0.028 
 H10 #24    C5 #5       3.406   -0.024    0.056   -0.080    1.369  3.599  0.028 
 H10 #24    C10 #10     3.393   -0.003    0.098   -0.102    1.921  3.793  0.025 
 H10 #24    C11 #11     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H10 #24    C12 #12     3.404   -0.005    0.095   -0.100   -1.622  3.793  0.025 
 H10 #24    H1 #15      2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H10 #24    H5 #19      2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H11 #25    C7 #7       3.412   -0.006    0.092   -0.098    0.306  3.793  0.025 
 H11 #25    C11 #11     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #25    C12 #12     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #25    CL1 #14     2.855    0.581    1.158   -0.577   -2.276  3.713  0.053 
 H11 #25    H10 #24     2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H12 #26    C7 #7       3.410   -0.006    0.093   -0.098    0.307  3.793  0.025 
 H12 #26    C8 #8       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H12 #26    C9 #9       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #26    CL1 #14     2.854    0.584    1.163   -0.578   -2.277  3.713  0.053 
 H13 #27    C1 #1       3.250    0.029    0.164   -0.134    0.554  3.793  0.025 
 H13 #27    C2 #2       2.702    0.715    1.155   -0.439   -0.928  3.793  0.025 
 H13 #27    C6 #6       2.978    0.087    0.279   -0.192    4.605  3.599  0.028 
 H13 #27    C8 #8       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H13 #27    C9 #9       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H13 #27    C10 #10     3.392   -0.003    0.099   -0.102    1.921  3.793  0.025 
 H13 #27    O1 #13      3.656   -0.028    0.010   -0.038   -4.794  3.325  0.035 
 H13 #27    H7 #21      2.574    0.016    0.126   -0.110    0.000  2.970  0.022 
 H13 #27    H9 #23      2.574    0.016    0.126   -0.110    0.000  2.970  0.022 
 H13 #27    H12 #26     2.461    0.065    0.211   -0.146    2.231  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JAHYEW

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  2 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    N1 #4         8
 C1 #5         1    C2 #6         1    C3 #7         1    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5    H12 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     N1 #4       NR  
 C1 #5       CR     C2 #6       CR     C3 #7       CR     C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC     H12 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    CL3 #3    -0.290    N1 #4     -0.810
 C1 #5      0.270    C2 #6      0.000    C3 #7      0.000    C4 #8      0.290
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.270    C8 #12     0.850
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     36.60584
 
 Bond Stretching          4.06098
 Angle Bending            9.61510
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.17321
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -9.47749
     Total Torsion       -9.47749
 Nonbonded
     vdW Repulsion       63.56942
     vdW Attraction     -38.28883
     Net vdW             25.28059
 Electrostatic            5.95345
 
     RMS gradient =  7.90E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #8         12    1     0      1.813    1.773    0.040     0.323     2.974
 CL2 #2     C8 #12        12    1     0      1.811    1.773    0.038     0.280     2.974
 CL3 #3     C8 #12        12    1     0      1.811    1.773    0.038     0.280     2.974
 N1 #4      C1 #5          8    1     0      1.476    1.451    0.025     0.224     5.084
 N1 #4      C7 #11         8    1     0      1.476    1.451    0.025     0.224     5.084
 N1 #4      C8 #12         8    1     0      1.483    1.451    0.032     0.352     5.084
 C1 #5      C2 #6          1    1     0      1.533    1.508    0.025     0.184     4.258
 C1 #5      H1 #13         1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #5      H2 #14         1    5     0      1.098    1.093    0.005     0.009     4.766
 C2 #6      C3 #7          1    1     0      1.531    1.508    0.023     0.149     4.258
 C2 #6      H3 #15         1    5     0      1.097    1.093    0.004     0.007     4.766
 C2 #6      H4 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #7      C4 #8          1    1     0      1.549    1.508    0.041     0.486     4.258
 C3 #7      H5 #17         1    5     0      1.098    1.093    0.005     0.009     4.766
 C3 #7      H6 #18         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #8      C5 #9          1    1     0      1.549    1.508    0.041     0.486     4.258
 C4 #8      C8 #12         1    1     0      1.557    1.508    0.049     0.667     4.258
 C5 #9      C6 #10         1    1     0      1.531    1.508    0.023     0.148     4.258
 C5 #9      H7 #19         1    5     0      1.098    1.093    0.005     0.009     4.766
 C5 #9      H8 #20         1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #10     C7 #11         1    1     0      1.533    1.508    0.025     0.184     4.258
 C6 #10     H9 #21         1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #10     H10 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     H11 #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #11     H12 #24        1    5     0      1.098    1.093    0.005     0.009     4.766

      TOTAL BOND STRAIN ENERGY =     4.0610


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C7     1    8    1    0     111.037    107.018      4.019      0.375      1.090
 C1   N1 #4      C8     1    8    1    0     111.446    107.018      4.428      0.454      1.090
 C7   N1 #4      C8     1    8    1    0     111.444    107.018      4.426      0.454      1.090
 N1   C1 #5      C2     8    1    1    0     116.196    108.290      7.906      1.006      0.777
 N1   C1 #5      H1     8    1    5    0     109.148    110.297     -1.149      0.019      0.653
 N1   C1 #5      H2     8    1    5    0     109.776    110.297     -0.521      0.004      0.653
 C2   C1 #5      H1     1    1    5    0     108.491    110.549     -2.058      0.060      0.636
 C2   C1 #5      H2     1    1    5    0     108.976    110.549     -1.573      0.035      0.636
 H1   C1 #5      H2     5    1    5    0     103.490    108.836     -5.346      0.335      0.516
 C1   C2 #6      C3     1    1    1    0     114.259    109.608      4.651      0.390      0.851
 C1   C2 #6      H3     1    1    5    0     108.966    110.549     -1.583      0.035      0.636
 C1   C2 #6      H4     1    1    5    0     110.009    110.549     -0.540      0.004      0.636
 C3   C2 #6      H3     1    1    5    0     108.859    110.549     -1.690      0.040      0.636
 C3   C2 #6      H4     1    1    5    0     109.663    110.549     -0.886      0.011      0.636
 H3   C2 #6      H4     5    1    5    0     104.632    108.836     -4.204      0.206      0.516
 C2   C3 #7      C4     1    1    1    0     114.155    109.608      4.547      0.373      0.851
 C2   C3 #7      H5     1    1    5    0     107.575    110.549     -2.974      0.126      0.636
 C2   C3 #7      H6     1    1    5    0     108.959    110.549     -1.590      0.036      0.636
 C4   C3 #7      H5     1    1    5    0     109.746    110.549     -0.803      0.009      0.636
 C4   C3 #7      H6     1    1    5    0     110.546    110.549     -0.003      0.000      0.636
 H5   C3 #7      H6     5    1    5    0     105.458    108.836     -3.378      0.132      0.516
 CL1  C4 #8      C3    12    1    1    0     106.898    108.679     -1.781      0.074      1.056
 CL1  C4 #8      C5    12    1    1    0     106.898    108.679     -1.781      0.074      1.056
 CL1  C4 #8      C8    12    1    1    0     112.677    108.679      3.998      0.360      1.056
 C3   C4 #8      C5     1    1    1    0     111.340    109.608      1.732      0.055      0.851
 C3   C4 #8      C8     1    1    1    0     109.503    109.608     -0.105      0.000      0.851
 C5   C4 #8      C8     1    1    1    0     109.503    109.608     -0.105      0.000      0.851
 C4   C5 #9      C6     1    1    1    0     114.155    109.608      4.547      0.373      0.851
 C4   C5 #9      H7     1    1    5    0     109.747    110.549     -0.802      0.009      0.636
 C4   C5 #9      H8     1    1    5    0     110.546    110.549     -0.003      0.000      0.636
 C6   C5 #9      H7     1    1    5    0     107.575    110.549     -2.974      0.126      0.636
 C6   C5 #9      H8     1    1    5    0     108.958    110.549     -1.591      0.036      0.636
 H7   C5 #9      H8     5    1    5    0     105.458    108.836     -3.378      0.132      0.516
 C5   C6 #10     C7     1    1    1    0     114.259    109.608      4.651      0.390      0.851
 C5   C6 #10     H9     1    1    5    0     108.859    110.549     -1.690      0.040      0.636
 C5   C6 #10     H10    1    1    5    0     109.663    110.549     -0.886      0.011      0.636
 C7   C6 #10     H9     1    1    5    0     108.966    110.549     -1.583      0.035      0.636
 C7   C6 #10     H10    1    1    5    0     110.009    110.549     -0.540      0.004      0.636
 H9   C6 #10     H10    5    1    5    0     104.632    108.836     -4.204      0.206      0.516
 N1   C7 #11     C6     8    1    1    0     116.197    108.290      7.907      1.006      0.777
 N1   C7 #11     H11    8    1    5    0     109.148    110.297     -1.149      0.019      0.653
 N1   C7 #11     H12    8    1    5    0     109.776    110.297     -0.521      0.004      0.653
 C6   C7 #11     H11    1    1    5    0     108.493    110.549     -2.056      0.060      0.636
 C6   C7 #11     H12    1    1    5    0     108.977    110.549     -1.572      0.035      0.636
 H11  C7 #11     H12    5    1    5    0     103.485    108.836     -5.351      0.336      0.516
 CL2  C8 #12     CL3   12    1   12    0     103.845    110.422     -6.577      1.087      1.096
 CL2  C8 #12     N1    12    1    8    0     108.314    107.251      1.063      0.030      1.217
 CL2  C8 #12     C4    12    1    1    0     113.288    108.679      4.609      0.476      1.056
 CL3  C8 #12     N1    12    1    8    0     108.315    107.251      1.064      0.030      1.217
 CL3  C8 #12     C4    12    1    1    0     113.288    108.679      4.609      0.476      1.056
 N1   C8 #12     C4     8    1    1    0     109.498    108.290      1.208      0.025      0.777

     TOTAL ANGLE STRAIN ENERGY =     9.6151


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C7     1    8    1    0     111.037      4.019      0.025      0.080      0.312
 C7   N1 #4      C1     1    8    1    0     111.037      4.019      0.025      0.080      0.312
 C1   N1 #4      C8     1    8    1    0     111.446      4.428      0.025      0.088      0.312
 C8   N1 #4      C1     1    8    1    0     111.446      4.428      0.032      0.111      0.312
 C7   N1 #4      C8     1    8    1    0     111.444      4.426      0.025      0.088      0.312
 C8   N1 #4      C7     1    8    1    0     111.444      4.426      0.032      0.111      0.312
 N1   C1 #5      C2     8    1    1    0     116.196      7.906      0.025      0.142      0.282
 C2   C1 #5      N1     1    1    8    0     116.196      7.906      0.025      0.068      0.136
 N1   C1 #5      H1     8    1    5    0     109.148     -1.149      0.025     -0.026      0.358
 H1   C1 #5      N1     5    1    8    0     109.148     -1.149      0.004      0.000      0.027
 N1   C1 #5      H2     8    1    5    0     109.776     -0.521      0.025     -0.012      0.358
 H2   C1 #5      N1     5    1    8    0     109.776     -0.521      0.005      0.000      0.027
 C2   C1 #5      H1     1    1    5    0     108.491     -2.058      0.025     -0.029      0.227
 H1   C1 #5      C2     5    1    1    0     108.491     -2.058      0.004     -0.001      0.070
 C2   C1 #5      H2     1    1    5    0     108.976     -1.573      0.025     -0.023      0.227
 H2   C1 #5      C2     5    1    1    0     108.976     -1.573      0.005     -0.001      0.070
 H1   C1 #5      H2     5    1    5    0     103.490     -5.346      0.004     -0.006      0.115
 H2   C1 #5      H1     5    1    5    0     103.490     -5.346      0.005     -0.008      0.115
 C1   C2 #6      C3     1    1    1    0     114.259      4.651      0.025      0.060      0.206
 C3   C2 #6      C1     1    1    1    0     114.259      4.651      0.023      0.054      0.206
 C1   C2 #6      H3     1    1    5    0     108.966     -1.583      0.025     -0.023      0.227
 H3   C2 #6      C1     5    1    1    0     108.966     -1.583      0.004     -0.001      0.070
 C1   C2 #6      H4     1    1    5    0     110.009     -0.540      0.025     -0.008      0.227
 H4   C2 #6      C1     5    1    1    0     110.009     -0.540      0.000      0.000      0.070
 C3   C2 #6      H3     1    1    5    0     108.859     -1.690      0.023     -0.022      0.227
 H3   C2 #6      C3     5    1    1    0     108.859     -1.690      0.004     -0.001      0.070
 C3   C2 #6      H4     1    1    5    0     109.663     -0.886      0.023     -0.011      0.227
 H4   C2 #6      C3     5    1    1    0     109.663     -0.886      0.000      0.000      0.070
 H3   C2 #6      H4     5    1    5    0     104.632     -4.204      0.004     -0.005      0.115
 H4   C2 #6      H3     5    1    5    0     104.632     -4.204      0.000      0.000      0.115
 C2   C3 #7      C4     1    1    1    0     114.155      4.547      0.023      0.053      0.206
 C4   C3 #7      C2     1    1    1    0     114.155      4.547      0.041      0.098      0.206
 C2   C3 #7      H5     1    1    5    0     107.575     -2.974      0.023     -0.038      0.227
 H5   C3 #7      C2     5    1    1    0     107.575     -2.974      0.005     -0.003      0.070
 C2   C3 #7      H6     1    1    5    0     108.959     -1.590      0.023     -0.020      0.227
 H6   C3 #7      C2     5    1    1    0     108.959     -1.590      0.005     -0.001      0.070
 C4   C3 #7      H5     1    1    5    0     109.746     -0.803      0.041     -0.019      0.227
 H5   C3 #7      C4     5    1    1    0     109.746     -0.803      0.005     -0.001      0.070
 C4   C3 #7      H6     1    1    5    0     110.546     -0.003      0.041      0.000      0.227
 H6   C3 #7      C4     5    1    1    0     110.546     -0.003      0.005      0.000      0.070
 H5   C3 #7      H6     5    1    5    0     105.458     -3.378      0.005     -0.005      0.115
 H6   C3 #7      H5     5    1    5    0     105.458     -3.378      0.005     -0.005      0.115
 CL1  C4 #8      C3    12    1    1    0     106.898     -1.781      0.040     -0.070      0.386
 C3   C4 #8      CL1    1    1   12    0     106.898     -1.781      0.041     -0.033      0.176
 CL1  C4 #8      C5    12    1    1    0     106.898     -1.781      0.040     -0.070      0.386
 C5   C4 #8      CL1    1    1   12    0     106.898     -1.781      0.041     -0.033      0.176
 CL1  C4 #8      C8    12    1    1    0     112.677      3.998      0.040      0.157      0.386
 C8   C4 #8      CL1    1    1   12    0     112.677      3.998      0.049      0.087      0.176
 C3   C4 #8      C5     1    1    1    0     111.340      1.732      0.041      0.037      0.206
 C5   C4 #8      C3     1    1    1    0     111.340      1.732      0.041      0.037      0.206
 C3   C4 #8      C8     1    1    1    0     109.503     -0.105      0.041     -0.002      0.206
 C8   C4 #8      C3     1    1    1    0     109.503     -0.105      0.049     -0.003      0.206
 C5   C4 #8      C8     1    1    1    0     109.503     -0.105      0.041     -0.002      0.206
 C8   C4 #8      C5     1    1    1    0     109.503     -0.105      0.049     -0.003      0.206
 C4   C5 #9      C6     1    1    1    0     114.155      4.547      0.041      0.098      0.206
 C6   C5 #9      C4     1    1    1    0     114.155      4.547      0.023      0.053      0.206
 C4   C5 #9      H7     1    1    5    0     109.747     -0.802      0.041     -0.019      0.227
 H7   C5 #9      C4     5    1    1    0     109.747     -0.802      0.005     -0.001      0.070
 C4   C5 #9      H8     1    1    5    0     110.546     -0.003      0.041      0.000      0.227
 H8   C5 #9      C4     5    1    1    0     110.546     -0.003      0.005      0.000      0.070
 C6   C5 #9      H7     1    1    5    0     107.575     -2.974      0.023     -0.038      0.227
 H7   C5 #9      C6     5    1    1    0     107.575     -2.974      0.005     -0.003      0.070
 C6   C5 #9      H8     1    1    5    0     108.958     -1.591      0.023     -0.020      0.227
 H8   C5 #9      C6     5    1    1    0     108.958     -1.591      0.005     -0.001      0.070
 H7   C5 #9      H8     5    1    5    0     105.458     -3.378      0.005     -0.005      0.115
 H8   C5 #9      H7     5    1    5    0     105.458     -3.378      0.005     -0.005      0.115
 C5   C6 #10     C7     1    1    1    0     114.259      4.651      0.023      0.054      0.206
 C7   C6 #10     C5     1    1    1    0     114.259      4.651      0.025      0.060      0.206
 C5   C6 #10     H9     1    1    5    0     108.859     -1.690      0.023     -0.022      0.227
 H9   C6 #10     C5     5    1    1    0     108.859     -1.690      0.004     -0.001      0.070
 C5   C6 #10     H10    1    1    5    0     109.663     -0.886      0.023     -0.011      0.227
 H10  C6 #10     C5     5    1    1    0     109.663     -0.886      0.000      0.000      0.070
 C7   C6 #10     H9     1    1    5    0     108.966     -1.583      0.025     -0.023      0.227
 H9   C6 #10     C7     5    1    1    0     108.966     -1.583      0.004     -0.001      0.070
 C7   C6 #10     H10    1    1    5    0     110.009     -0.540      0.025     -0.008      0.227
 H10  C6 #10     C7     5    1    1    0     110.009     -0.540      0.000      0.000      0.070
 H9   C6 #10     H10    5    1    5    0     104.632     -4.204      0.004     -0.005      0.115
 H10  C6 #10     H9     5    1    5    0     104.632     -4.204      0.000      0.000      0.115
 N1   C7 #11     C6     8    1    1    0     116.197      7.907      0.025      0.142      0.282
 C6   C7 #11     N1     1    1    8    0     116.197      7.907      0.025      0.068      0.136
 N1   C7 #11     H11    8    1    5    0     109.148     -1.149      0.025     -0.026      0.358
 H11  C7 #11     N1     5    1    8    0     109.148     -1.149      0.004      0.000      0.027
 N1   C7 #11     H12    8    1    5    0     109.776     -0.521      0.025     -0.012      0.358
 H12  C7 #11     N1     5    1    8    0     109.776     -0.521      0.005      0.000      0.027
 C6   C7 #11     H11    1    1    5    0     108.493     -2.056      0.025     -0.029      0.227
 H11  C7 #11     C6     5    1    1    0     108.493     -2.056      0.004     -0.001      0.070
 C6   C7 #11     H12    1    1    5    0     108.977     -1.572      0.025     -0.023      0.227
 H12  C7 #11     C6     5    1    1    0     108.977     -1.572      0.005     -0.001      0.070
 H11  C7 #11     H12    5    1    5    0     103.485     -5.351      0.004     -0.006      0.115
 H12  C7 #11     H11    5    1    5    0     103.485     -5.351      0.005     -0.008      0.115
 CL2  C8 #12     CL3   12    1   12    0     103.845     -6.577      0.038     -0.315      0.508
 CL3  C8 #12     CL2   12    1   12    0     103.845     -6.577      0.038     -0.315      0.508
 CL2  C8 #12     N1    12    1    8    0     108.314      1.063      0.038      0.050      0.500
 N1   C8 #12     CL2    8    1   12    0     108.314      1.063      0.032      0.026      0.300
 CL2  C8 #12     C4    12    1    1    0     113.288      4.609      0.038      0.168      0.386
 C4   C8 #12     CL2    1    1   12    0     113.288      4.609      0.049      0.100      0.176
 CL3  C8 #12     N1    12    1    8    0     108.315      1.064      0.038      0.050      0.500
 N1   C8 #12     CL3    8    1   12    0     108.315      1.064      0.032      0.026      0.300
 CL3  C8 #12     C4    12    1    1    0     113.288      4.609      0.038      0.168      0.386
 C4   C8 #12     CL3    1    1   12    0     113.288      4.609      0.049      0.100      0.176
 N1   C8 #12     C4     8    1    1    0     109.498      1.208      0.032      0.027      0.282
 C4   C8 #12     N1     1    1    8    0     109.498      1.208      0.049      0.020      0.136

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1732


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C7   C8 #12         1  8  1  1        49.776       0.000      0.000
 C1   N1   C8   C7 #11         1  8  1  1       -49.964       0.000      0.000
 C7   N1   C8   C1 #5          1  8  1  1        49.963       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #8      C3 #7      C2       12   1   1   1     0     171.381     0.037  -0.678   0.417   0.624
 CL1  C4 #8      C3 #7      H5       12   1   1   5     0      50.545     0.219   0.678  -0.602   0.398
 CL1  C4 #8      C3 #7      H6       12   1   1   5     0     -65.366    -0.009   0.678  -0.602   0.398
 CL1  C4 #8      C5 #9      C6       12   1   1   1     0    -171.382     0.037  -0.678   0.417   0.624
 CL1  C4 #8      C5 #9      H7       12   1   1   5     0     -50.545     0.219   0.678  -0.602   0.398
 CL1  C4 #8      C5 #9      H8       12   1   1   5     0      65.366    -0.009   0.678  -0.602   0.398
 CL1  C4 #8      C8 #12     CL2      12   1   1  12     0     -58.981     0.001   0.000   0.000   0.893
 CL1  C4 #8      C8 #12     CL3      12   1   1  12     0      58.981     0.001   0.000   0.000   0.893
 CL1  C4 #8      C8 #12     N1       12   1   1   8     0    -179.999     0.000   0.000   0.000   0.300
 CL2  C8 #12     N1 #4      C1       12   1   8   1     0     -61.658    -0.231   0.000  -0.300   0.500
 CL2  C8 #12     N1 #4      C7       12   1   8   1     0     173.687     0.010   0.000  -0.300   0.500
 CL2  C8 #12     C4 #8      C3       12   1   1   1     0      59.847    -0.197  -0.678   0.417   0.624
 CL2  C8 #12     C4 #8      C5       12   1   1   1     0    -177.809     0.002  -0.678   0.417   0.624
 CL3  C8 #12     N1 #4      C1       12   1   8   1     0    -173.686     0.010   0.000  -0.300   0.500
 CL3  C8 #12     N1 #4      C7       12   1   8   1     0      61.658    -0.231   0.000  -0.300   0.500
 CL3  C8 #12     C4 #8      C3       12   1   1   1     0     177.809     0.002  -0.678   0.417   0.624
 CL3  C8 #12     C4 #8      C5       12   1   1   1     0     -59.847    -0.197  -0.678   0.417   0.624
 N1   C1 #5      C2 #6      C3        8   1   1   1     0      38.358    -0.985  -1.420  -0.092   1.101
 N1   C1 #5      C2 #6      H3        8   1   1   5     0     160.348    -0.080  -0.744  -1.235   0.337
 N1   C1 #5      C2 #6      H4        8   1   1   5     0     -85.483    -1.500  -0.744  -1.235   0.337
 N1   C7 #11     C6 #10     C5        8   1   1   1     0     -38.358    -0.985  -1.420  -0.092   1.101
 N1   C7 #11     C6 #10     H9        8   1   1   5     0    -160.349    -0.080  -0.744  -1.235   0.337
 N1   C7 #11     C6 #10     H10       8   1   1   5     0      85.483    -1.500  -0.744  -1.235   0.337
 N1   C8 #12     C4 #8      C3        8   1   1   1     0     -61.171    -1.122  -1.420  -0.092   1.101
 N1   C8 #12     C4 #8      C5        8   1   1   1     0      61.172    -1.122  -1.420  -0.092   1.101
 C1   N1 #4      C7 #11     C6        1   8   1   1     0     -73.686     0.476  -0.439   0.786   0.272
 C1   N1 #4      C7 #11     H11       1   8   1   5     0     163.288     0.077   0.393  -0.385   0.562
 C1   N1 #4      C7 #11     H12       1   8   1   5     0      50.510     0.126   0.393  -0.385   0.562
 C1   N1 #4      C8 #12     C4        1   8   1   1     0      62.328     0.296  -0.439   0.786   0.272
 C1   C2 #6      C3 #7      C4        1   1   1   1     0     -37.674     0.448   0.103   0.681   0.332
 C1   C2 #6      C3 #7      H5        1   1   1   5     0      84.362    -0.179   0.639  -0.630   0.264
 C1   C2 #6      C3 #7      H6        1   1   1   5     0    -161.782     0.010   0.639  -0.630   0.264
 C2   C1 #5      N1 #4      C7        1   1   8   1     0      73.685     0.476  -0.439   0.786   0.272
 C2   C1 #5      N1 #4      C8        1   1   8   1     0     -51.199     0.135  -0.439   0.786   0.272
 C2   C3 #7      C4 #8      C5        1   1   1   1     0     -72.206     0.717   0.103   0.681   0.332
 C2   C3 #7      C4 #8      C8        1   1   1   1     0      49.034     0.500   0.103   0.681   0.332
 C3   C2 #6      C1 #5      H1        1   1   1   5     0     -85.008    -0.180   0.639  -0.630   0.264
 C3   C2 #6      C1 #5      H2        1   1   1   5     0     162.962     0.009   0.639  -0.630   0.264
 C3   C4 #8      C5 #9      C6        1   1   1   1     0      72.206     0.717   0.103   0.681   0.332
 C3   C4 #8      C5 #9      H7        1   1   1   5     0    -166.957     0.006   0.639  -0.630   0.264
 C3   C4 #8      C5 #9      H8        1   1   1   5     0     -51.046     0.154   0.639  -0.630   0.264
 C4   C3 #7      C2 #6      H3        1   1   1   5     0    -159.723     0.012   0.639  -0.630   0.264
 C4   C3 #7      C2 #6      H4        1   1   1   5     0      86.353    -0.181   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     C7        1   1   1   1     0      37.674     0.448   0.103   0.681   0.332
 C4   C5 #9      C6 #10     H9        1   1   1   5     0     159.722     0.012   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     H10       1   1   1   5     0     -86.353    -0.181   0.639  -0.630   0.264
 C4   C8 #12     N1 #4      C7        1   1   8   1     0     -62.328     0.296  -0.439   0.786   0.272
 C5   C4 #8      C3 #7      H5        1   1   1   5     0     166.957     0.006   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H6        1   1   1   5     0      51.047     0.154   0.639  -0.630   0.264
 C5   C6 #10     C7 #11     H11       1   1   1   5     0      85.010    -0.180   0.639  -0.630   0.264
 C5   C6 #10     C7 #11     H12       1   1   1   5     0    -162.964     0.009   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      C8        1   1   1   1     0     -49.034     0.500   0.103   0.681   0.332
 C6   C7 #11     N1 #4      C8        1   1   8   1     0      51.199     0.135  -0.439   0.786   0.272
 C7   N1 #4      C1 #5      H1        1   8   1   5     0    -163.291     0.077   0.393  -0.385   0.562
 C7   N1 #4      C1 #5      H2        1   8   1   5     0     -50.508     0.126   0.393  -0.385   0.562
 C7   C6 #10     C5 #9      H7        1   1   1   5     0     -84.363    -0.179   0.639  -0.630   0.264
 C7   C6 #10     C5 #9      H8        1   1   1   5     0     161.782     0.010   0.639  -0.630   0.264
 C8   N1 #4      C1 #5      H1        1   8   1   5     0      71.825    -0.038   0.393  -0.385   0.562
 C8   N1 #4      C1 #5      H2        1   8   1   5     0    -175.391     0.006   0.393  -0.385   0.562
 C8   N1 #4      C7 #11     H11       1   8   1   5     0     -71.828    -0.038   0.393  -0.385   0.562
 C8   N1 #4      C7 #11     H12       1   8   1   5     0     175.394     0.006   0.393  -0.385   0.562
 C8   C4 #8      C3 #7      H5        1   1   1   5     0     -71.802    -0.125   0.639  -0.630   0.264
 C8   C4 #8      C3 #7      H6        1   1   1   5     0     172.287     0.002   0.639  -0.630   0.264
 C8   C4 #8      C5 #9      H7        1   1   1   5     0      71.803    -0.125   0.639  -0.630   0.264
 C8   C4 #8      C5 #9      H8        1   1   1   5     0    -172.287     0.002   0.639  -0.630   0.264
 H1   C1 #5      C2 #6      H3        5   1   1   5     0      36.983    -0.145   0.284  -1.386   0.314
 H1   C1 #5      C2 #6      H4        5   1   1   5     0     151.151    -0.158   0.284  -1.386   0.314
 H2   C1 #5      C2 #6      H3        5   1   1   5     0     -75.048    -1.069   0.284  -1.386   0.314
 H2   C1 #5      C2 #6      H4        5   1   1   5     0      39.121    -0.215   0.284  -1.386   0.314
 H3   C2 #6      C3 #7      H5        5   1   1   5     0     -37.687    -0.168   0.284  -1.386   0.314
 H3   C2 #6      C3 #7      H6        5   1   1   5     0      76.169    -1.078   0.284  -1.386   0.314
 H4   C2 #6      C3 #7      H5        5   1   1   5     0    -151.611    -0.152   0.284  -1.386   0.314
 H4   C2 #6      C3 #7      H6        5   1   1   5     0     -37.755    -0.170   0.284  -1.386   0.314
 H7   C5 #9      C6 #10     H9        5   1   1   5     0      37.686    -0.168   0.284  -1.386   0.314
 H7   C5 #9      C6 #10     H10       5   1   1   5     0     151.610    -0.152   0.284  -1.386   0.314
 H8   C5 #9      C6 #10     H9        5   1   1   5     0     -76.169    -1.078   0.284  -1.386   0.314
 H8   C5 #9      C6 #10     H10       5   1   1   5     0      37.755    -0.170   0.284  -1.386   0.314
 H9   C6 #10     C7 #11     H11       5   1   1   5     0     -36.981    -0.145   0.284  -1.386   0.314
 H9   C6 #10     C7 #11     H12       5   1   1   5     0      75.046    -1.069   0.284  -1.386   0.314
 H10  C6 #10     C7 #11     H11       5   1   1   5     0    -151.149    -0.158   0.284  -1.386   0.314
 H10  C6 #10     C7 #11     H12       5   1   1   5     0     -39.123    -0.215   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -9.4775


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    31.234    25.281    63.569   -38.289     5.953     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      3.396    0.788    2.637   -1.848    6.079  4.089  0.276 
 CL3 #3     CL1 #1      3.396    0.788    2.637   -1.848    6.079  4.089  0.276 
 N1 #4      CL1 #1      4.123   -0.139    0.115   -0.254   14.018  4.059  0.141 
 C1 #5      CL1 #1      4.615   -0.087    0.022   -0.109   -5.574  4.017  0.136 
 C1 #5      CL2 #2      3.052    1.775    3.385   -1.610   -6.286  4.017  0.136 
 C1 #5      CL3 #3      4.032   -0.136    0.130   -0.265   -4.778  4.017  0.136 
 C2 #6      CL1 #1      4.130   -0.132    0.095   -0.227    0.000  4.017  0.136 
 C2 #6      CL2 #2      3.618   -0.037    0.501   -0.538    0.000  4.017  0.136 
 C2 #6      CL3 #3      4.686   -0.081    0.018   -0.099    0.000  4.017  0.136 
 C3 #7      CL2 #2      3.201    0.865    2.053   -1.188    0.000  4.017  0.136 
 C3 #7      CL3 #3      4.188   -0.128    0.079   -0.207    0.000  4.017  0.136 
 C3 #7      N1 #4       2.953    1.267    2.237   -0.970    0.000  3.984  0.070 
 C4 #8      C1 #5       2.938    1.129    2.031   -0.902    6.526  3.938  0.068 
 C5 #9      CL2 #2      4.188   -0.128    0.079   -0.207    0.000  4.017  0.136 
 C5 #9      CL3 #3      3.201    0.865    2.053   -1.188    0.000  4.017  0.136 
 C5 #9      N1 #4       2.953    1.267    2.237   -0.970    0.000  3.984  0.070 
 C5 #9      C1 #5       3.585   -0.031    0.220   -0.250    0.000  3.938  0.068 
 C5 #9      C2 #6       3.210    0.285    0.796   -0.511    0.000  3.938  0.068 
 C6 #10     CL1 #1      4.130   -0.132    0.095   -0.227    0.000  4.017  0.136 
 C6 #10     CL2 #2      4.686   -0.081    0.018   -0.099    0.000  4.017  0.136 
 C6 #10     CL3 #3      3.618   -0.037    0.501   -0.538    0.000  4.017  0.136 
 C6 #10     C1 #5       3.150    0.403    0.979   -0.577    0.000  3.938  0.068 
 C6 #10     C2 #6       3.112    0.494    1.118   -0.624    0.000  3.938  0.068 
 C6 #10     C3 #7       3.210    0.285    0.796   -0.511    0.000  3.938  0.068 
 C7 #11     CL1 #1      4.615   -0.087    0.022   -0.109   -5.574  4.017  0.136 
 C7 #11     CL2 #2      4.032   -0.136    0.130   -0.265   -4.778  4.017  0.136 
 C7 #11     CL3 #3      3.052    1.775    3.385   -1.610   -6.286  4.017  0.136 
 C7 #11     C2 #6       3.150    0.403    0.979   -0.577    0.000  3.938  0.068 
 C7 #11     C3 #7       3.585   -0.031    0.220   -0.250    0.000  3.938  0.068 
 C7 #11     C4 #8       2.938    1.129    2.031   -0.902    6.526  3.938  0.068 
 C8 #12     C2 #6       2.947    1.088    1.974   -0.886    0.000  3.938  0.068 
 C8 #12     C6 #10      2.947    1.088    1.974   -0.886    0.000  3.938  0.068 
 H1 #13     CL2 #2      2.678    1.329    2.199   -0.869    0.000  3.713  0.053 
 H1 #13     C3 #7       3.013    0.066    0.245   -0.178    0.000  3.599  0.028 
 H1 #13     C4 #8       3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H1 #13     C7 #11      3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H1 #13     C8 #12      2.783    0.287    0.584   -0.298    0.000  3.599  0.028 
 H2 #14     CL2 #2      4.051   -0.042    0.017   -0.059    0.000  3.713  0.053 
 H2 #14     C3 #7       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2 #14     C4 #8       3.892   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H2 #14     C6 #10      3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H2 #14     C7 #11      2.610    0.666    1.115   -0.449    0.000  3.599  0.028 
 H2 #14     C8 #12      3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H3 #15     CL2 #2      4.075   -0.041    0.016   -0.057    0.000  3.713  0.053 
 H3 #15     N1 #4       3.447   -0.023    0.061   -0.083    0.000  3.667  0.028 
 H3 #15     C4 #8       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H3 #15     C8 #12      3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H3 #15     H1 #13      2.333    0.174    0.380   -0.207    0.000  2.970  0.022 
 H3 #15     H2 #14      2.578    0.015    0.123   -0.108    0.000  2.970  0.022 
 H4 #16     N1 #4       3.024    0.092    0.287   -0.194    0.000  3.667  0.028 
 H4 #16     C4 #8       3.048    0.049    0.215   -0.166    0.000  3.599  0.028 
 H4 #16     C5 #9       3.141    0.014    0.151   -0.136    0.000  3.599  0.028 
 H4 #16     C6 #10      2.743    0.352    0.678   -0.326    0.000  3.599  0.028 
 H4 #16     C7 #11      3.105    0.026    0.173   -0.147    0.000  3.599  0.028 
 H4 #16     C8 #12      3.600   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H4 #16     H1 #13      3.016   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H4 #16     H2 #14      2.368    0.136    0.324   -0.188    0.000  2.970  0.022 
 H5 #17     CL1 #1      2.791    0.794    1.461   -0.667    0.000  3.713  0.053 
 H5 #17     CL2 #2      2.862    0.561    1.129   -0.568    0.000  3.713  0.053 
 H5 #17     N1 #4       3.482   -0.024    0.053   -0.078    0.000  3.667  0.028 
 H5 #17     C1 #5       2.995    0.076    0.261   -0.185    0.000  3.599  0.028 
 H5 #17     C5 #9       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H5 #17     C8 #12      2.869    0.177    0.422   -0.245    0.000  3.599  0.028 
 H5 #17     H1 #13      3.039   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H5 #17     H3 #15      2.317    0.193    0.408   -0.216    0.000  2.970  0.022 
 H5 #17     H4 #16      3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H6 #18     CL1 #1      2.940    0.372    0.850   -0.478    0.000  3.713  0.053 
 H6 #18     N1 #4       3.901   -0.025    0.012   -0.037    0.000  3.667  0.028 
 H6 #18     C1 #5       3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H6 #18     C5 #9       2.742    0.354    0.681   -0.327    0.000  3.599  0.028 
 H6 #18     C6 #10      3.509   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H6 #18     C8 #12      3.496   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H6 #18     H3 #15      2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H6 #18     H4 #16      2.352    0.152    0.348   -0.196    0.000  2.970  0.022 
 H7 #19     CL1 #1      2.791    0.794    1.461   -0.667    0.000  3.713  0.053 
 H7 #19     CL3 #3      2.862    0.561    1.129   -0.568    0.000  3.713  0.053 
 H7 #19     N1 #4       3.482   -0.024    0.053   -0.078    0.000  3.667  0.028 
 H7 #19     C3 #7       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H7 #19     C7 #11      2.995    0.076    0.261   -0.185    0.000  3.599  0.028 
 H7 #19     C8 #12      2.869    0.177    0.422   -0.245    0.000  3.599  0.028 
 H8 #20     CL1 #1      2.940    0.372    0.850   -0.478    0.000  3.713  0.053 
 H8 #20     N1 #4       3.901   -0.025    0.012   -0.037    0.000  3.667  0.028 
 H8 #20     C2 #6       3.509   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H8 #20     C3 #7       2.742    0.354    0.681   -0.327    0.000  3.599  0.028 
 H8 #20     C7 #11      3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H8 #20     C8 #12      3.496   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H8 #20     H6 #18      2.467    0.062    0.206   -0.144    0.000  2.970  0.022 
 H9 #21     CL3 #3      4.075   -0.041    0.016   -0.057    0.000  3.713  0.053 
 H9 #21     N1 #4       3.447   -0.023    0.061   -0.083    0.000  3.667  0.028 
 H9 #21     C4 #8       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H9 #21     C8 #12      3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H9 #21     H7 #19      2.317    0.193    0.408   -0.216    0.000  2.970  0.022 
 H9 #21     H8 #20      2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H10 #22    N1 #4       3.024    0.092    0.287   -0.194    0.000  3.667  0.028 
 H10 #22    C1 #5       3.105    0.026    0.172   -0.147    0.000  3.599  0.028 
 H10 #22    C2 #6       2.743    0.352    0.678   -0.326    0.000  3.599  0.028 
 H10 #22    C3 #7       3.141    0.014    0.151   -0.136    0.000  3.599  0.028 
 H10 #22    C4 #8       3.048    0.049    0.215   -0.166    0.000  3.599  0.028 
 H10 #22    C8 #12      3.600   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H10 #22    H4 #16      2.034    0.963    1.459   -0.497    0.000  2.970  0.022 
 H10 #22    H7 #19      3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H10 #22    H8 #20      2.352    0.152    0.348   -0.196    0.000  2.970  0.022 
 H11 #23    CL3 #3      2.678    1.329    2.198   -0.869    0.000  3.713  0.053 
 H11 #23    C1 #5       3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H11 #23    C4 #8       3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H11 #23    C5 #9       3.013    0.066    0.245   -0.178    0.000  3.599  0.028 
 H11 #23    C8 #12      2.783    0.287    0.584   -0.298    0.000  3.599  0.028 
 H11 #23    H7 #19      3.039   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H11 #23    H9 #21      2.333    0.173    0.380   -0.207    0.000  2.970  0.022 
 H11 #23    H10 #22     3.016   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H12 #24    CL3 #3      4.051   -0.042    0.017   -0.059    0.000  3.713  0.053 
 H12 #24    C1 #5       2.610    0.666    1.115   -0.449    0.000  3.599  0.028 
 H12 #24    C2 #6       3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H12 #24    C4 #8       3.892   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H12 #24    C5 #9       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H12 #24    C8 #12      3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H12 #24    H2 #14      2.302    0.212    0.437   -0.225    0.000  2.970  0.022 
 H12 #24    H9 #21      2.578    0.015    0.123   -0.108    0.000  2.970  0.022 
 H12 #24    H10 #22     2.368    0.136    0.324   -0.188    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JAKGUX

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    P2 #2        26    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9         1    C8 #10        1    C9 #11        1    C10 #12       1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5    H12 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      P2 #2       P      C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CR     C8 #10      CR     C9 #11      CR     C10 #12     CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC     H12 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.349    P2 #2     -0.349    C1 #3      0.015    C2 #4      0.015
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9      0.167    C8 #10     0.167    C9 #11     0.167    C10 #12    0.167
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     50.86397
 
 Bond Stretching          3.08578
 Angle Bending            6.18935
 Out-of-Plane Bending     0.03173
 Stretch-Bend            -0.45591
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           8.99923
     Total Torsion        8.99923
 Nonbonded
     vdW Repulsion       51.43465
     vdW Attraction     -26.42428
     Net vdW             25.01037
 Electrostatic            8.00341
 
     RMS gradient =  7.02E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      C1 #3         26   37     0      1.829    1.788    0.041     0.364     3.207
 P1 #1      C7 #9         26    1     0      1.853    1.830    0.023     0.098     2.790
 P1 #1      C9 #11        26    1     0      1.860    1.830    0.030     0.165     2.790
 P2 #2      C2 #4         26   37     0      1.829    1.788    0.041     0.363     3.207
 P2 #2      C8 #10        26    1     0      1.860    1.830    0.030     0.165     2.790
 P2 #2      C10 #12       26    1     0      1.853    1.830    0.023     0.098     2.790
 C1 #3      C2 #4         37   37     0      1.410    1.374    0.036     0.493     5.573
 C1 #3      C6 #8         37   37     0      1.400    1.374    0.026     0.250     5.573
 C2 #4      C3 #5         37   37     0      1.400    1.374    0.026     0.250     5.573
 C3 #5      C4 #6         37   37     0      1.396    1.374    0.022     0.182     5.573
 C3 #5      H1 #13        37    5     0      1.087    1.084    0.003     0.005     5.306
 C4 #6      C5 #7         37   37     0      1.394    1.374    0.020     0.152     5.573
 C4 #6      H2 #14        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #7      C6 #8         37   37     0      1.396    1.374    0.022     0.182     5.573
 C5 #7      H3 #15        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #8      H4 #16        37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #9      C8 #10         1    1     0      1.529    1.508    0.021     0.132     4.258
 C7 #9      H5 #17         1    5     0      1.097    1.093    0.004     0.004     4.766
 C7 #9      H6 #18         1    5     0      1.097    1.093    0.004     0.007     4.766
 C8 #10     H7 #19         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #10     H8 #20         1    5     0      1.097    1.093    0.004     0.007     4.766
 C9 #11     C10 #12        1    1     0      1.529    1.508    0.021     0.132     4.258
 C9 #11     H9 #21         1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #11     H10 #22        1    5     0      1.097    1.093    0.004     0.007     4.766
 C10 #12    H11 #23        1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #12    H12 #24        1    5     0      1.097    1.093    0.004     0.007     4.766

      TOTAL BOND STRAIN ENERGY =     3.0858


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C7    37   26    1    0     101.100     98.754      2.346      0.128      1.081
 C1   P1 #1      C9    37   26    1    0      96.246     98.754     -2.508      0.152      1.081
 C7   P1 #1      C9     1   26    1    0      97.605     98.054     -0.449      0.005      1.085
 C2   P2 #2      C8    37   26    1    0      96.246     98.754     -2.508      0.152      1.081
 C2   P2 #2      C10   37   26    1    0     101.101     98.754      2.347      0.128      1.081
 C8   P2 #2      C10    1   26    1    0      97.605     98.054     -0.449      0.005      1.085
 P1   C1 #3      C2    26   37   37    0     120.383    122.967     -2.584      0.103      0.691
 P1   C1 #3      C6    26   37   37    0     119.905    122.967     -3.062      0.145      0.691
 C2   C1 #3      C6    37   37   37    0     119.644    119.977     -0.333      0.002      0.669
 P2   C2 #4      C1    26   37   37    0     120.382    122.967     -2.585      0.103      0.691
 P2   C2 #4      C3    26   37   37    0     119.906    122.967     -3.061      0.145      0.691
 C1   C2 #4      C3    37   37   37    0     119.644    119.977     -0.333      0.002      0.669
 C2   C3 #5      C4    37   37   37    0     120.233    119.977      0.256      0.001      0.669
 C2   C3 #5      H1    37   37    5    0     120.572    120.571      0.001      0.000      0.563
 C4   C3 #5      H1    37   37    5    0     119.193    120.571     -1.378      0.024      0.563
 C3   C4 #6      C5    37   37   37    0     120.124    119.977      0.147      0.000      0.669
 C3   C4 #6      H2    37   37    5    0     119.874    120.571     -0.697      0.006      0.563
 C5   C4 #6      H2    37   37    5    0     120.001    120.571     -0.570      0.004      0.563
 C4   C5 #7      C6    37   37   37    0     120.123    119.977      0.146      0.000      0.669
 C4   C5 #7      H3    37   37    5    0     120.004    120.571     -0.567      0.004      0.563
 C6   C5 #7      H3    37   37    5    0     119.873    120.571     -0.698      0.006      0.563
 C1   C6 #8      C5    37   37   37    0     120.233    119.977      0.256      0.001      0.669
 C1   C6 #8      H4    37   37    5    0     120.573    120.571      0.002      0.000      0.563
 C5   C6 #8      H4    37   37    5    0     119.192    120.571     -1.379      0.024      0.563
 P1   C7 #9      C8    26    1    1    0     117.466    109.879      7.587      0.995      0.833
 P1   C7 #9      H5    26    1    5    0     108.526    111.172     -2.646      0.073      0.466
 P1   C7 #9      H6    26    1    5    0     107.006    111.172     -4.166      0.182      0.466
 C8   C7 #9      H5     1    1    5    0     108.674    110.549     -1.875      0.050      0.636
 C8   C7 #9      H6     1    1    5    0     109.034    110.549     -1.515      0.032      0.636
 H5   C7 #9      H6     5    1    5    0     105.490    108.836     -3.346      0.130      0.516
 P2   C8 #10     C7    26    1    1    0     116.149    109.879      6.270      0.687      0.833
 P2   C8 #10     H7    26    1    5    0     108.657    111.172     -2.515      0.066      0.466
 P2   C8 #10     H8    26    1    5    0     107.474    111.172     -3.698      0.143      0.466
 C7   C8 #10     H7     1    1    5    0     108.997    110.549     -1.552      0.034      0.636
 C7   C8 #10     H8     1    1    5    0     109.353    110.549     -1.196      0.020      0.636
 H7   C8 #10     H8     5    1    5    0     105.706    108.836     -3.130      0.113      0.516
 P1   C9 #11     C10   26    1    1    0     116.150    109.879      6.271      0.687      0.833
 P1   C9 #11     H9    26    1    5    0     108.657    111.172     -2.515      0.066      0.466
 P1   C9 #11     H10   26    1    5    0     107.474    111.172     -3.698      0.143      0.466
 C10  C9 #11     H9     1    1    5    0     108.997    110.549     -1.552      0.034      0.636
 C10  C9 #11     H10    1    1    5    0     109.352    110.549     -1.197      0.020      0.636
 H9   C9 #11     H10    5    1    5    0     105.706    108.836     -3.130      0.113      0.516
 P2   C10 #12    C9    26    1    1    0     117.466    109.879      7.587      0.995      0.833
 P2   C10 #12    H11   26    1    5    0     108.526    111.172     -2.646      0.073      0.466
 P2   C10 #12    H12   26    1    5    0     107.006    111.172     -4.166      0.182      0.466
 C9   C10 #12    H11    1    1    5    0     108.674    110.549     -1.875      0.050      0.636
 C9   C10 #12    H12    1    1    5    0     109.034    110.549     -1.515      0.032      0.636
 H11  C10 #12    H12    5    1    5    0     105.490    108.836     -3.346      0.130      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.1893


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C7    37   26    1    0     101.100      2.346      0.041      0.073      0.300
 C7   P1 #1      C1     1   26   37    0     101.100      2.346      0.023      0.040      0.300
 C1   P1 #1      C9    37   26    1    0      96.246     -2.508      0.041     -0.078      0.300
 C9   P1 #1      C1     1   26   37    0      96.246     -2.508      0.030     -0.056      0.300
 C7   P1 #1      C9     1   26    1    0      97.605     -0.449      0.023     -0.008      0.300
 C9   P1 #1      C7     1   26    1    0      97.605     -0.449      0.030     -0.010      0.300
 C2   P2 #2      C8    37   26    1    0      96.246     -2.508      0.041     -0.078      0.300
 C8   P2 #2      C2     1   26   37    0      96.246     -2.508      0.030     -0.056      0.300
 C2   P2 #2      C10   37   26    1    0     101.101      2.347      0.041      0.073      0.300
 C10  P2 #2      C2     1   26   37    0     101.101      2.347      0.023      0.040      0.300
 C8   P2 #2      C10    1   26    1    0      97.605     -0.449      0.030     -0.010      0.300
 C10  P2 #2      C8     1   26    1    0      97.605     -0.449      0.023     -0.008      0.300
 P1   C1 #3      C2    26   37   37    0     120.383     -2.584      0.041     -0.134      0.500
 C2   C1 #3      P1    37   37   26    0     120.383     -2.584      0.036     -0.071      0.300
 P1   C1 #3      C6    26   37   37    0     119.905     -3.062      0.041     -0.159      0.500
 C6   C1 #3      P1    37   37   26    0     119.905     -3.062      0.026     -0.059      0.300
 C2   C1 #3      C6    37   37   37    0     119.644     -0.333      0.036      0.013     -0.411
 C6   C1 #3      C2    37   37   37    0     119.644     -0.333      0.026      0.009     -0.411
 P2   C2 #4      C1    26   37   37    0     120.382     -2.585      0.041     -0.134      0.500
 C1   C2 #4      P2    37   37   26    0     120.382     -2.585      0.036     -0.071      0.300
 P2   C2 #4      C3    26   37   37    0     119.906     -3.061      0.041     -0.159      0.500
 C3   C2 #4      P2    37   37   26    0     119.906     -3.061      0.026     -0.059      0.300
 C1   C2 #4      C3    37   37   37    0     119.644     -0.333      0.036      0.013     -0.411
 C3   C2 #4      C1    37   37   37    0     119.644     -0.333      0.026      0.009     -0.411
 C2   C3 #5      C4    37   37   37    0     120.233      0.256      0.026     -0.007     -0.411
 C4   C3 #5      C2    37   37   37    0     120.233      0.256      0.022     -0.006     -0.411
 C2   C3 #5      H1    37   37    5    0     120.572      0.001      0.026      0.000      0.250
 H1   C3 #5      C2     5   37   37    0     120.572      0.001      0.003      0.000      0.279
 C4   C3 #5      H1    37   37    5    0     119.193     -1.378      0.022     -0.019      0.250
 H1   C3 #5      C4     5   37   37    0     119.193     -1.378      0.003     -0.003      0.279
 C3   C4 #6      C5    37   37   37    0     120.124      0.147      0.022     -0.003     -0.411
 C5   C4 #6      C3    37   37   37    0     120.124      0.147      0.020     -0.003     -0.411
 C3   C4 #6      H2    37   37    5    0     119.874     -0.697      0.022     -0.010      0.250
 H2   C4 #6      C3     5   37   37    0     119.874     -0.697      0.003     -0.001      0.279
 C5   C4 #6      H2    37   37    5    0     120.001     -0.570      0.020     -0.007      0.250
 H2   C4 #6      C5     5   37   37    0     120.001     -0.570      0.003     -0.001      0.279
 C4   C5 #7      C6    37   37   37    0     120.123      0.146      0.020     -0.003     -0.411
 C6   C5 #7      C4    37   37   37    0     120.123      0.146      0.022     -0.003     -0.411
 C4   C5 #7      H3    37   37    5    0     120.004     -0.567      0.020     -0.007      0.250
 H3   C5 #7      C4     5   37   37    0     120.004     -0.567      0.003     -0.001      0.279
 C6   C5 #7      H3    37   37    5    0     119.873     -0.698      0.022     -0.010      0.250
 H3   C5 #7      C6     5   37   37    0     119.873     -0.698      0.003     -0.001      0.279
 C1   C6 #8      C5    37   37   37    0     120.233      0.256      0.026     -0.007     -0.411
 C5   C6 #8      C1    37   37   37    0     120.233      0.256      0.022     -0.006     -0.411
 C1   C6 #8      H4    37   37    5    0     120.573      0.002      0.026      0.000      0.250
 H4   C6 #8      C1     5   37   37    0     120.573      0.002      0.003      0.000      0.279
 C5   C6 #8      H4    37   37    5    0     119.192     -1.379      0.022     -0.019      0.250
 H4   C6 #8      C5     5   37   37    0     119.192     -1.379      0.003     -0.003      0.279
 P1   C7 #9      C8    26    1    1    0     117.466      7.587      0.023      0.215      0.500
 C8   C7 #9      P1     1    1   26    0     117.466      7.587      0.021      0.121      0.300
 P1   C7 #9      H5    26    1    5    0     108.526     -2.646      0.023     -0.053      0.350
 H5   C7 #9      P1     5    1   26    0     108.526     -2.646      0.004     -0.001      0.050
 P1   C7 #9      H6    26    1    5    0     107.006     -4.166      0.023     -0.083      0.350
 H6   C7 #9      P1     5    1   26    0     107.006     -4.166      0.004     -0.002      0.050
 C8   C7 #9      H5     1    1    5    0     108.674     -1.875      0.021     -0.023      0.227
 H5   C7 #9      C8     5    1    1    0     108.674     -1.875      0.004     -0.001      0.070
 C8   C7 #9      H6     1    1    5    0     109.034     -1.515      0.021     -0.018      0.227
 H6   C7 #9      C8     5    1    1    0     109.034     -1.515      0.004     -0.001      0.070
 H5   C7 #9      H6     5    1    5    0     105.490     -3.346      0.004     -0.003      0.115
 H6   C7 #9      H5     5    1    5    0     105.490     -3.346      0.004     -0.004      0.115
 P2   C8 #10     C7    26    1    1    0     116.149      6.270      0.030      0.233      0.500
 C7   C8 #10     P2     1    1   26    0     116.149      6.270      0.021      0.100      0.300
 P2   C8 #10     H7    26    1    5    0     108.657     -2.515      0.030     -0.065      0.350
 H7   C8 #10     P2     5    1   26    0     108.657     -2.515      0.003     -0.001      0.050
 P2   C8 #10     H8    26    1    5    0     107.474     -3.698      0.030     -0.096      0.350
 H8   C8 #10     P2     5    1   26    0     107.474     -3.698      0.004     -0.002      0.050
 C7   C8 #10     H7     1    1    5    0     108.997     -1.552      0.021     -0.019      0.227
 H7   C8 #10     C7     5    1    1    0     108.997     -1.552      0.003     -0.001      0.070
 C7   C8 #10     H8     1    1    5    0     109.353     -1.196      0.021     -0.014      0.227
 H8   C8 #10     C7     5    1    1    0     109.353     -1.196      0.004     -0.001      0.070
 H7   C8 #10     H8     5    1    5    0     105.706     -3.130      0.003     -0.003      0.115
 H8   C8 #10     H7     5    1    5    0     105.706     -3.130      0.004     -0.004      0.115
 P1   C9 #11     C10   26    1    1    0     116.150      6.271      0.030      0.232      0.500
 C10  C9 #11     P1     1    1   26    0     116.150      6.271      0.021      0.100      0.300
 P1   C9 #11     H9    26    1    5    0     108.657     -2.515      0.030     -0.065      0.350
 H9   C9 #11     P1     5    1   26    0     108.657     -2.515      0.003     -0.001      0.050
 P1   C9 #11     H10   26    1    5    0     107.474     -3.698      0.030     -0.096      0.350
 H10  C9 #11     P1     5    1   26    0     107.474     -3.698      0.004     -0.002      0.050
 C10  C9 #11     H9     1    1    5    0     108.997     -1.552      0.021     -0.019      0.227
 H9   C9 #11     C10    5    1    1    0     108.997     -1.552      0.003     -0.001      0.070
 C10  C9 #11     H10    1    1    5    0     109.352     -1.197      0.021     -0.014      0.227
 H10  C9 #11     C10    5    1    1    0     109.352     -1.197      0.004     -0.001      0.070
 H9   C9 #11     H10    5    1    5    0     105.706     -3.130      0.003     -0.003      0.115
 H10  C9 #11     H9     5    1    5    0     105.706     -3.130      0.004     -0.004      0.115
 P2   C10 #12    C9    26    1    1    0     117.466      7.587      0.023      0.215      0.500
 C9   C10 #12    P2     1    1   26    0     117.466      7.587      0.021      0.121      0.300
 P2   C10 #12    H11   26    1    5    0     108.526     -2.646      0.023     -0.053      0.350
 H11  C10 #12    P2     5    1   26    0     108.526     -2.646      0.004     -0.001      0.050
 P2   C10 #12    H12   26    1    5    0     107.006     -4.166      0.023     -0.083      0.350
 H12  C10 #12    P2     5    1   26    0     107.006     -4.166      0.004     -0.002      0.050
 C9   C10 #12    H11    1    1    5    0     108.674     -1.875      0.021     -0.023      0.227
 H11  C10 #12    C9     5    1    1    0     108.674     -1.875      0.004     -0.001      0.070
 C9   C10 #12    H12    1    1    5    0     109.034     -1.515      0.021     -0.018      0.227
 H12  C10 #12    C9     5    1    1    0     109.034     -1.515      0.004     -0.001      0.070
 H11  C10 #12    H12    5    1    5    0     105.490     -3.346      0.004     -0.003      0.115
 H12  C10 #12    H11    5    1    5    0     105.490     -3.346      0.004     -0.004      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4559


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   P1   C7   C9 #11        37 26  1  1       -79.026       0.000      0.000
 C1   P1   C9   C7 #9         37 26  1  1        75.720       0.000      0.000
 C7   P1   C9   C1 #3          1 26  1 37       -76.384       0.000      0.000
 C2   P2   C8   C10 #12       37 26  1  1        75.719       0.000      0.000
 C2   P2   C10  C8 #10        37 26  1  1       -79.026       0.000      0.000
 C8   P2   C10  C2 #4          1 26  1 37        76.384       0.000      0.000
 P1   C1   C2   C6 #8         26 37 37 37         2.615       0.005      0.035
 P1   C1   C6   C2 #4         26 37 37 37        -2.602       0.005      0.035
 C2   C1   C6   P1 #1         37 37 37 26         2.596       0.005      0.035
 P2   C2   C1   C3 #5         26 37 37 37         2.615       0.005      0.035
 P2   C2   C3   C1 #3         26 37 37 37        -2.602       0.005      0.035
 C1   C2   C3   P2 #2         37 37 37 26         2.595       0.005      0.035
 C2   C3   C4   H1 #13        37 37 37  5         0.451       0.000      0.015
 C2   C3   H1   C4 #6         37 37  5 37        -0.453       0.000      0.015
 C4   C3   H1   C2 #4         37 37  5 37         0.447       0.000      0.015
 C3   C4   C5   H2 #14        37 37 37  5         0.239       0.000      0.015
 C3   C4   H2   C5 #7         37 37  5 37        -0.239       0.000      0.015
 C5   C4   H2   C3 #5         37 37  5 37         0.239       0.000      0.015
 C4   C5   C6   H3 #15        37 37 37  5        -0.240       0.000      0.015
 C4   C5   H3   C6 #8         37 37  5 37         0.239       0.000      0.015
 C6   C5   H3   C4 #6         37 37  5 37        -0.239       0.000      0.015
 C1   C6   C5   H4 #16        37 37 37  5         0.452       0.000      0.015
 C1   C6   H4   C5 #7         37 37  5 37        -0.453       0.000      0.015
 C5   C6   H4   C1 #3         37 37  5 37         0.447       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0317


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #3      C2 #4      P2       26  37  37  26     0       5.938     0.075   0.000   7.000   0.000
 P1   C1 #3      C2 #4      C3       26  37  37  37     0    -177.071     0.018   0.000   7.000   0.000
 P1   C1 #3      C6 #8      C5       26  37  37  37     0     177.132     0.018   0.000   7.000   0.000
 P1   C1 #3      C6 #8      H4       26  37  37   5     0      -2.344     0.012   0.000   7.000   0.000
 P1   C7 #9      C8 #10     P2       26   1   1  26     0      21.976     0.211   0.000   0.000   0.300
 P1   C7 #9      C8 #10     H7       26   1   1   5     0     145.064     0.188   0.000   0.000   0.300
 P1   C7 #9      C8 #10     H8       26   1   1   5     0     -99.826     0.224   0.000   0.000   0.300
 P1   C9 #11     C10 #12    P2       26   1   1  26     0      21.976     0.211   0.000   0.000   0.300
 P1   C9 #11     C10 #12    H11      26   1   1   5     0     145.596     0.184   0.000   0.000   0.300
 P1   C9 #11     C10 #12    H12      26   1   1   5     0     -99.896     0.224   0.000   0.000   0.300
 P2   C2 #4      C1 #3      C6       26  37  37  37     0    -177.071     0.018   0.000   7.000   0.000
 P2   C2 #4      C3 #5      C4       26  37  37  37     0     177.132     0.018   0.000   7.000   0.000
 P2   C2 #4      C3 #5      H1       26  37  37   5     0      -2.344     0.012   0.000   7.000   0.000
 P2   C8 #10     C7 #9      H5       26   1   1   5     0     145.596     0.184   0.000   0.000   0.300
 P2   C8 #10     C7 #9      H6       26   1   1   5     0     -99.896     0.224   0.000   0.000   0.300
 P2   C10 #12    C9 #11     H9       26   1   1   5     0     145.065     0.188   0.000   0.000   0.300
 P2   C10 #12    C9 #11     H10      26   1   1   5     0     -99.826     0.224   0.000   0.000   0.300
 C1   P1 #1      C7 #9      C8       37  26   1   1     0      33.326     0.186   0.000   0.000   0.450
 C1   P1 #1      C7 #9      H5       37  26   1   5     0     -90.369     0.229   0.000   0.000   0.450
 C1   P1 #1      C7 #9      H6       37  26   1   5     0     156.238     0.153   0.000   0.000   0.450
 C1   P1 #1      C9 #11     C10      37  26   1   1     0     -62.724     0.002   0.000   0.000   0.450
 C1   P1 #1      C9 #11     H9       37  26   1   5     0     174.010     0.011   0.000   0.000   0.450
 C1   P1 #1      C9 #11     H10      37  26   1   5     0      60.067     0.000   0.000   0.000   0.450
 C1   C2 #4      P2 #2      C8       37  37  26   1     0      48.671     0.802   0.000   1.423   0.000
 C1   C2 #4      P2 #2      C10      37  37  26   1     0     -50.370     0.844   0.000   1.423   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0       0.126     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H1       37  37  37   5     0    -179.350     0.001   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0      -0.218     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H3       37  37  37   5     0    -179.942     0.000   0.000   7.000   0.000
 C2   P2 #2      C8 #10     C7       37  26   1   1     0     -62.725     0.002   0.000   0.000   0.450
 C2   P2 #2      C8 #10     H7       37  26   1   5     0     174.010     0.011   0.000   0.000   0.450
 C2   P2 #2      C8 #10     H8       37  26   1   5     0      60.067     0.000   0.000   0.000   0.450
 C2   P2 #2      C10 #12    C9       37  26   1   1     0      33.326     0.186   0.000   0.000   0.450
 C2   P2 #2      C10 #12    H11      37  26   1   5     0     -90.369     0.229   0.000   0.000   0.450
 C2   P2 #2      C10 #12    H12      37  26   1   5     0     156.237     0.153   0.000   0.000   0.450
 C2   C1 #3      P1 #1      C7       37  37  26   1     0     -50.370     0.844   0.000   1.423   0.000
 C2   C1 #3      P1 #1      C9       37  37  26   1     0      48.671     0.802   0.000   1.423   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0       0.126     0.000   0.000   7.000   0.000
 C2   C1 #3      C6 #8      H4       37  37  37   5     0    -179.349     0.001   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.218     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H2       37  37  37   5     0    -179.942     0.000   0.000   7.000   0.000
 C3   C2 #4      P2 #2      C8       37  37  26   1     0    -128.312     0.876   0.000   1.423   0.000
 C3   C2 #4      P2 #2      C10      37  37  26   1     0     132.647     0.770   0.000   1.423   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0      -0.080     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.263     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H3       37  37  37   5     0     179.987     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H4       37  37  37   5     0     179.264     0.001   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H1       37  37  37   5     0     179.265     0.001   0.000   7.000   0.000
 C6   C1 #3      P1 #1      C7       37  37  26   1     0     132.647     0.770   0.000   1.423   0.000
 C6   C1 #3      P1 #1      C9       37  37  26   1     0    -128.312     0.876   0.000   1.423   0.000
 C6   C5 #7      C4 #6      H2       37  37  37   5     0     179.987     0.000   0.000   7.000   0.000
 C7   P1 #1      C9 #11     C10       1  26   1   1     0      39.398     0.119   0.000   0.000   0.450
 C7   P1 #1      C9 #11     H9        1  26   1   5     0     -83.867     0.154   0.000   0.000   0.450
 C7   P1 #1      C9 #11     H10       1  26   1   5     0     162.190     0.091   0.000   0.000   0.450
 C7   C8 #10     P2 #2      C10       1   1  26   1     0      39.399     0.119   0.000   0.000   0.450
 C8   P2 #2      C10 #12    C9        1  26   1   1     0     -64.610     0.007   0.000   0.000   0.450
 C8   P2 #2      C10 #12    H11       1  26   1   5     0     171.695     0.021   0.000   0.000   0.450
 C8   P2 #2      C10 #12    H12       1  26   1   5     0      58.302     0.001   0.000   0.000   0.450
 C8   C7 #9      P1 #1      C9        1   1  26   1     0     -64.609     0.007   0.000   0.000   0.450
 C9   P1 #1      C7 #9      H5        1  26   1   5     0     171.696     0.021   0.000   0.000   0.450
 C9   P1 #1      C7 #9      H6        1  26   1   5     0      58.303     0.001   0.000   0.000   0.450
 C10  P2 #2      C8 #10     H7        1  26   1   5     0     -83.867     0.154   0.000   0.000   0.450
 C10  P2 #2      C8 #10     H8        1  26   1   5     0     162.190     0.091   0.000   0.000   0.450
 H1   C3 #5      C4 #6      H2        5  37  37   5     0      -0.459     0.000   0.000   7.000   0.000
 H2   C4 #6      C5 #7      H3        5  37  37   5     0      -0.289     0.000   0.000   7.000   0.000
 H3   C5 #7      C6 #8      H4        5  37  37   5     0      -0.459     0.000   0.000   7.000   0.000
 H5   C7 #9      C8 #10     H7        5   1   1   5     0     -91.316    -1.079   0.284  -1.386   0.314
 H5   C7 #9      C8 #10     H8        5   1   1   5     0      23.794     0.253   0.284  -1.386   0.314
 H6   C7 #9      C8 #10     H7        5   1   1   5     0      23.192     0.269   0.284  -1.386   0.314
 H6   C7 #9      C8 #10     H8        5   1   1   5     0     138.302    -0.330   0.284  -1.386   0.314
 H9   C9 #11     C10 #12    H11       5   1   1   5     0     -91.316    -1.079   0.284  -1.386   0.314
 H9   C9 #11     C10 #12    H12       5   1   1   5     0      23.192     0.269   0.284  -1.386   0.314
 H10  C9 #11     C10 #12    H11       5   1   1   5     0      23.794     0.253   0.284  -1.386   0.314
 H10  C9 #11     C10 #12    H12       5   1   1   5     0     138.302    -0.330   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     8.9992


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.014    25.010    51.435   -26.424     8.003     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 P2 #2      P1 #1       3.265    7.378   11.959   -4.582    9.141  4.573  0.260 
 C3 #5      P1 #1       4.120   -0.099    0.295   -0.394    3.125  4.403  0.128 
 C4 #6      P1 #1       4.628   -0.117    0.067   -0.184    3.714  4.403  0.128 
 C4 #6      P2 #2       4.108   -0.096    0.306   -0.402    3.134  4.403  0.128 
 C4 #6      C1 #3       2.800    3.888    5.718   -1.830   -0.197  4.193  0.068 
 C5 #7      P1 #1       4.108   -0.096    0.306   -0.402    3.134  4.403  0.128 
 C5 #7      P2 #2       4.628   -0.117    0.067   -0.184    3.714  4.403  0.128 
 C5 #7      C2 #4       2.800    3.888    5.718   -1.830   -0.197  4.193  0.068 
 C6 #8      P2 #2       4.120   -0.099    0.295   -0.394    3.125  4.403  0.128 
 C6 #8      C3 #5       2.795    3.959    5.811   -1.852    1.970  4.193  0.068 
 C7 #9      C2 #4       3.220    0.486    1.098   -0.613    0.191  4.075  0.067 
 C7 #9      C3 #5       4.540   -0.049    0.016   -0.065   -1.811  4.075  0.067 
 C7 #9      C6 #8       4.010   -0.066    0.082   -0.148   -1.536  4.075  0.067 
 C8 #10     C1 #3       3.076    0.951    1.774   -0.822    0.199  4.075  0.067 
 C8 #10     C3 #5       3.888   -0.060    0.120   -0.181   -1.583  4.075  0.067 
 C8 #10     C6 #8       4.350   -0.058    0.029   -0.087   -1.889  4.075  0.067 
 C9 #11     C2 #4       3.076    0.951    1.774   -0.822    0.199  4.075  0.067 
 C9 #11     C3 #5       4.350   -0.058    0.029   -0.087   -1.889  4.075  0.067 
 C9 #11     C6 #8       3.888   -0.060    0.120   -0.181   -1.583  4.075  0.067 
 C9 #11     C8 #10      3.310    0.145    0.564   -0.419    2.065  3.938  0.068 
 C10 #12    C1 #3       3.220    0.486    1.098   -0.613    0.191  4.075  0.067 
 C10 #12    C3 #5       4.010   -0.066    0.082   -0.148   -1.536  4.075  0.067 
 C10 #12    C6 #8       4.540   -0.049    0.016   -0.065   -1.811  4.075  0.067 
 C10 #12    C7 #9       3.014    0.802    1.570   -0.767    2.265  3.938  0.068 
 H1 #13     P2 #2       2.938    1.029    1.690   -0.661   -4.361  4.087  0.039 
 H1 #13     C1 #3       3.420   -0.007    0.089   -0.096    0.161  3.793  0.025 
 H1 #13     C5 #7       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H1 #13     C6 #8       3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H2 #14     C1 #3       3.887   -0.024    0.018   -0.042    0.190  3.793  0.025 
 H2 #14     C2 #4       3.407   -0.005    0.093   -0.099    0.162  3.793  0.025 
 H2 #14     C6 #8       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H2 #14     H1 #13      2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H3 #15     C1 #3       3.407   -0.005    0.094   -0.099    0.162  3.793  0.025 
 H3 #15     C2 #4       3.887   -0.024    0.018   -0.042    0.190  3.793  0.025 
 H3 #15     C3 #5       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #15     H2 #14      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #16     P1 #1       2.938    1.029    1.690   -0.661   -4.361  4.087  0.039 
 H4 #16     C2 #4       3.420   -0.007    0.089   -0.096    0.161  3.793  0.025 
 H4 #16     C3 #5       3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H4 #16     C4 #6       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #16     H3 #15      2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H5 #17     P2 #2       3.744   -0.021    0.118   -0.139    0.000  4.087  0.039 
 H5 #17     C1 #3       3.293    0.017    0.140   -0.123    0.000  3.793  0.025 
 H5 #17     C2 #4       3.829   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H5 #17     C9 #11      3.776   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H6 #18     P2 #2       3.433    0.085    0.329   -0.243    0.000  4.087  0.039 
 H6 #18     C1 #3       3.762   -0.025    0.027   -0.052    0.000  3.793  0.025 
 H6 #18     C9 #11      2.885    0.161    0.398   -0.236    0.000  3.599  0.028 
 H6 #18     C10 #12     3.106    0.026    0.172   -0.146    0.000  3.599  0.028 
 H7 #19     P1 #1       3.752   -0.022    0.114   -0.137    0.000  4.087  0.039 
 H7 #19     C2 #4       3.735   -0.024    0.030   -0.054    0.000  3.793  0.025 
 H7 #19     C10 #12     3.174    0.006    0.133   -0.127    0.000  3.599  0.028 
 H7 #19     H5 #17      2.685   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H7 #19     H6 #18      2.282    0.241    0.478   -0.238    0.000  2.970  0.022 
 H8 #20     P1 #1       3.450    0.075    0.310   -0.236    0.000  4.087  0.039 
 H8 #20     C1 #3       3.236    0.034    0.172   -0.138    0.000  3.793  0.025 
 H8 #20     C2 #4       2.865    0.349    0.652   -0.303    0.000  3.793  0.025 
 H8 #20     C3 #5       3.736   -0.024    0.030   -0.054    0.000  3.793  0.025 
 H8 #20     C10 #12     3.749   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H8 #20     H5 #17      2.284    0.238    0.474   -0.236    0.000  2.970  0.022 
 H8 #20     H6 #18      2.970   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H9 #21     P2 #2       3.752   -0.022    0.114   -0.137    0.000  4.087  0.039 
 H9 #21     C1 #3       3.735   -0.024    0.030   -0.054    0.000  3.793  0.025 
 H9 #21     C7 #9       3.174    0.006    0.133   -0.127    0.000  3.599  0.028 
 H9 #21     H6 #18      2.882   -0.021    0.032   -0.052    0.000  2.970  0.022 
 H10 #22    P2 #2       3.450    0.075    0.310   -0.236    0.000  4.087  0.039 
 H10 #22    C1 #3       2.865    0.349    0.652   -0.303    0.000  3.793  0.025 
 H10 #22    C2 #4       3.236    0.034    0.172   -0.138    0.000  3.793  0.025 
 H10 #22    C6 #8       3.736   -0.024    0.030   -0.054    0.000  3.793  0.025 
 H10 #22    C7 #9       3.749   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H11 #23    P1 #1       3.744   -0.021    0.118   -0.139    0.000  4.087  0.039 
 H11 #23    C1 #3       3.829   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H11 #23    C2 #4       3.293    0.017    0.140   -0.123    0.000  3.793  0.025 
 H11 #23    C8 #10      3.776   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H11 #23    H9 #21      2.685   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H11 #23    H10 #22     2.284    0.238    0.474   -0.236    0.000  2.970  0.022 
 H12 #24    P1 #1       3.433    0.085    0.329   -0.243    0.000  4.087  0.039 
 H12 #24    C2 #4       3.762   -0.025    0.027   -0.052    0.000  3.793  0.025 
 H12 #24    C7 #9       3.106    0.026    0.172   -0.146    0.000  3.599  0.028 
 H12 #24    C8 #10      2.885    0.161    0.398   -0.236    0.000  3.599  0.028 
 H12 #24    H6 #18      2.847   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H12 #24    H7 #19      2.882   -0.021    0.032   -0.052    0.000  2.970  0.022 
 H12 #24    H9 #21      2.282    0.241    0.478   -0.238    0.000  2.970  0.022 
 H12 #24    H10 #22     2.970   -0.022    0.022   -0.043    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JAKJOU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    N1 #7        40    C7 #8         1
 N2 #9        46    O1 #10        7    C8 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18       28    H8 #19        5    H9 #20        5
 H10 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     N1 #7       NC=C   C7 #8       CR  
 N2 #9       N=O    O1 #10      O=N    C8 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HNCC   H8 #19      HC     H9 #20      HC  
 H10 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2      0.302    C3 #3     -0.150    C4 #4     -0.143
 C5 #5     -0.150    C6 #6     -0.150    N1 #7     -0.869    C7 #8      0.369
 N2 #9     -0.140    O1 #10    -0.162    C8 #11     0.143    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.400    H8 #19     0.150    H9 #20     0.150
 H10 #21    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    C7 #8      0.000
 N2 #9      0.000    O1 #10     0.000    C8 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     53.34609
 
 Bond Stretching          2.77871
 Angle Bending            3.23310
 Out-of-Plane Bending    -0.60814
 Stretch-Bend             0.24716
 Bond Torsion
     Rotatable Bonds      9.12594
     Ring Bonds           0.27943
     Total Torsion        9.40537
 Nonbonded
     vdW Repulsion       43.71162
     vdW Attraction     -20.62098
     Net vdW             23.09064
 Electrostatic           15.19925
 
     RMS gradient =  2.61E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.425    1.374    0.051     0.938     5.573
 C1 #1      C6 #6         37   37     0      1.405    1.374    0.031     0.368     5.573
 C1 #1      N1 #7         37   40     0      1.416    1.398    0.018     0.142     6.168
 C2 #2      C3 #3         37   37     0      1.406    1.374    0.032     0.394     5.573
 C2 #2      N2 #9         37   46     0      1.385    1.367    0.018     0.140     6.191
 C3 #3      C4 #4         37   37     0      1.399    1.374    0.025     0.241     5.573
 C3 #3      H8 #19        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #4      C5 #5         37   37     0      1.395    1.374    0.021     0.175     5.573
 C4 #4      C8 #11        37    1     0      1.500    1.486    0.014     0.064     4.957
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.261     5.573
 C5 #5      H9 #20        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #6      H10 #21       37    5     0      1.086    1.084    0.002     0.002     5.306
 N1 #7      C7 #8         40    1     0      1.453    1.446    0.007     0.016     4.922
 N1 #7      H7 #18        40   28     0      1.023    1.018    0.005     0.010     6.576
 C7 #8      H1 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      H2 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      H3 #14         1    5     0      1.094    1.093    0.001     0.001     4.766
 N2 #9      O1 #10        46    7     0      1.238    1.235    0.003     0.005     9.329
 C8 #11     H4 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #11     H5 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #11     H6 #17         1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.7787


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     117.483    119.977     -2.494      0.093      0.669
 C2   C1 #1      N1    37   37   40    0     121.018    121.633     -0.615      0.009      1.045
 C6   C1 #1      N1    37   37   40    0     121.132    121.633     -0.501      0.006      1.045
 C1   C2 #2      C3    37   37   37    0     120.234    119.977      0.257      0.001      0.669
 C1   C2 #2      N2    37   37   46    0     122.587    120.038      2.549      0.140      0.999
 C3   C2 #2      N2    37   37   46    0     117.169    120.038     -2.869      0.184      0.999
 C2   C3 #3      C4    37   37   37    0     121.213    119.977      1.236      0.022      0.669
 C2   C3 #3      H8    37   37    5    0     119.217    120.571     -1.354      0.023      0.563
 C4   C3 #3      H8    37   37    5    0     119.570    120.571     -1.001      0.012      0.563
 C3   C4 #4      C5    37   37   37    0     118.682    119.977     -1.295      0.025      0.669
 C3   C4 #4      C8    37   37    1    0     120.564    120.419      0.145      0.000      0.803
 C5   C4 #4      C8    37   37    1    0     120.666    120.419      0.247      0.001      0.803
 C4   C5 #5      C6    37   37   37    0     120.708    119.977      0.731      0.008      0.669
 C4   C5 #5      H9    37   37    5    0     120.300    120.571     -0.271      0.001      0.563
 C6   C5 #5      H9    37   37    5    0     118.986    120.571     -1.585      0.031      0.563
 C1   C6 #6      C5    37   37   37    0     121.597    119.977      1.620      0.038      0.669
 C1   C6 #6      H10   37   37    5    0     120.782    120.571      0.211      0.001      0.563
 C5   C6 #6      H10   37   37    5    0     117.613    120.571     -2.958      0.110      0.563
 C1   N1 #7      C7    37   40    1    0     118.681    107.349     11.332      2.165      0.835
 C1   N1 #7      H7    37   40   28    0     109.822    110.288     -0.466      0.003      0.662
 C7   N1 #7      H7     1   40   28    0     111.868    112.374     -0.506      0.004      0.689
 N1   C7 #8      H1    40    1    5    0     109.032    109.870     -0.838      0.011      0.719
 N1   C7 #8      H2    40    1    5    0     111.483    109.870      1.613      0.041      0.719
 N1   C7 #8      H3    40    1    5    0     111.509    109.870      1.639      0.042      0.719
 H1   C7 #8      H2     5    1    5    0     107.759    108.836     -1.077      0.013      0.516
 H1   C7 #8      H3     5    1    5    0     107.064    108.836     -1.772      0.036      0.516
 H2   C7 #8      H3     5    1    5    0     109.819    108.836      0.983      0.011      0.516
 C2   N2 #9      O1    37   46    7    0     112.459    110.569      1.890      0.117      1.519
 C4   C8 #11     H4    37    1    5    0     110.866    109.491      1.375      0.026      0.627
 C4   C8 #11     H5    37    1    5    0     110.899    109.491      1.408      0.027      0.627
 C4   C8 #11     H6    37    1    5    0     110.010    109.491      0.519      0.004      0.627
 H4   C8 #11     H5     5    1    5    0     107.228    108.836     -1.608      0.030      0.516
 H4   C8 #11     H6     5    1    5    0     108.896    108.836      0.060      0.000      0.516
 H5   C8 #11     H6     5    1    5    0     108.863    108.836      0.027      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.2331


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     117.483     -2.494      0.051      0.131     -0.411
 C6   C1 #1      C2    37   37   37    0     117.483     -2.494      0.031      0.081     -0.411
 C2   C1 #1      N1    37   37   40    0     121.018     -0.615      0.051     -0.034      0.429
 N1   C1 #1      C2    40   37   37    0     121.018     -0.615      0.018     -0.025      0.901
 C6   C1 #1      N1    37   37   40    0     121.132     -0.501      0.031     -0.017      0.429
 N1   C1 #1      C6    40   37   37    0     121.132     -0.501      0.018     -0.021      0.901
 C1   C2 #2      C3    37   37   37    0     120.234      0.257      0.051     -0.014     -0.411
 C3   C2 #2      C1    37   37   37    0     120.234      0.257      0.032     -0.009     -0.411
 C1   C2 #2      N2    37   37   46    0     122.587      2.549      0.051      0.098      0.300
 N2   C2 #2      C1    46   37   37    0     122.587      2.549      0.018      0.035      0.300
 C3   C2 #2      N2    37   37   46    0     117.169     -2.869      0.032     -0.070      0.300
 N2   C2 #2      C3    46   37   37    0     117.169     -2.869      0.018     -0.039      0.300
 C2   C3 #3      C4    37   37   37    0     121.213      1.236      0.032     -0.041     -0.411
 C4   C3 #3      C2    37   37   37    0     121.213      1.236      0.025     -0.032     -0.411
 C2   C3 #3      H8    37   37    5    0     119.217     -1.354      0.032     -0.028      0.250
 H8   C3 #3      C2     5   37   37    0     119.217     -1.354      0.005     -0.004      0.279
 C4   C3 #3      H8    37   37    5    0     119.570     -1.001      0.025     -0.016      0.250
 H8   C3 #3      C4     5   37   37    0     119.570     -1.001      0.005     -0.003      0.279
 C3   C4 #4      C5    37   37   37    0     118.682     -1.295      0.025      0.034     -0.411
 C5   C4 #4      C3    37   37   37    0     118.682     -1.295      0.021      0.029     -0.411
 C3   C4 #4      C8    37   37    1    0     120.564      0.145      0.025      0.003      0.311
 C8   C4 #4      C3     1   37   37    0     120.564      0.145      0.014      0.002      0.485
 C5   C4 #4      C8    37   37    1    0     120.666      0.247      0.021      0.004      0.311
 C8   C4 #4      C5     1   37   37    0     120.666      0.247      0.014      0.004      0.485
 C4   C5 #5      C6    37   37   37    0     120.708      0.731      0.021     -0.016     -0.411
 C6   C5 #5      C4    37   37   37    0     120.708      0.731      0.026     -0.020     -0.411
 C4   C5 #5      H9    37   37    5    0     120.300     -0.271      0.021     -0.004      0.250
 H9   C5 #5      C4     5   37   37    0     120.300     -0.271      0.005     -0.001      0.279
 C6   C5 #5      H9    37   37    5    0     118.986     -1.585      0.026     -0.026      0.250
 H9   C5 #5      C6     5   37   37    0     118.986     -1.585      0.005     -0.005      0.279
 C1   C6 #6      C5    37   37   37    0     121.597      1.620      0.031     -0.052     -0.411
 C5   C6 #6      C1    37   37   37    0     121.597      1.620      0.026     -0.044     -0.411
 C1   C6 #6      H10   37   37    5    0     120.782      0.211      0.031      0.004      0.250
 H10  C6 #6      C1     5   37   37    0     120.782      0.211      0.002      0.000      0.279
 C5   C6 #6      H10   37   37    5    0     117.613     -2.958      0.026     -0.049      0.250
 H10  C6 #6      C5     5   37   37    0     117.613     -2.958      0.002     -0.004      0.279
 C1   N1 #7      C7    37   40    1    0     118.681     11.332      0.018      0.306      0.590
 C7   N1 #7      C1     1   40   37    0     118.681     11.332      0.007      0.029      0.153
 C1   N1 #7      H7    37   40   28    0     109.822     -0.466      0.018     -0.009      0.423
 H7   N1 #7      C1    28   40   37    0     109.822     -0.466      0.005     -0.001      0.186
 C7   N1 #7      H7     1   40   28    0     111.868     -0.506      0.007     -0.002      0.238
 H7   N1 #7      C7    28   40    1    0     111.868     -0.506      0.005     -0.001      0.091
 N1   C7 #8      H1    40    1    5    0     109.032     -0.838      0.007     -0.005      0.335
 H1   C7 #8      N1     5    1   40    0     109.032     -0.838      0.002      0.000      0.023
 N1   C7 #8      H2    40    1    5    0     111.483      1.613      0.007      0.009      0.335
 H2   C7 #8      N1     5    1   40    0     111.483      1.613      0.002      0.000      0.023
 N1   C7 #8      H3    40    1    5    0     111.509      1.639      0.007      0.009      0.335
 H3   C7 #8      N1     5    1   40    0     111.509      1.639      0.001      0.000      0.023
 H1   C7 #8      H2     5    1    5    0     107.759     -1.077      0.002     -0.001      0.115
 H2   C7 #8      H1     5    1    5    0     107.759     -1.077      0.002     -0.001      0.115
 H1   C7 #8      H3     5    1    5    0     107.064     -1.772      0.002     -0.001      0.115
 H3   C7 #8      H1     5    1    5    0     107.064     -1.772      0.001     -0.001      0.115
 H2   C7 #8      H3     5    1    5    0     109.819      0.983      0.002      0.001      0.115
 H3   C7 #8      H2     5    1    5    0     109.819      0.983      0.001      0.000      0.115
 C2   N2 #9      O1    37   46    7    0     112.459      1.890      0.018      0.026      0.300
 O1   N2 #9      C2     7   46   37    0     112.459      1.890      0.003      0.004      0.300
 C4   C8 #11     H4    37    1    5    0     110.866      1.375      0.014      0.013      0.287
 H4   C8 #11     C4     5    1   37    0     110.866      1.375      0.002      0.001      0.074
 C4   C8 #11     H5    37    1    5    0     110.899      1.408      0.014      0.014      0.287
 H5   C8 #11     C4     5    1   37    0     110.899      1.408      0.002      0.001      0.074
 C4   C8 #11     H6    37    1    5    0     110.010      0.519      0.014      0.005      0.287
 H6   C8 #11     C4     5    1   37    0     110.010      0.519      0.001      0.000      0.074
 H4   C8 #11     H5     5    1    5    0     107.228     -1.608      0.002     -0.001      0.115
 H5   C8 #11     H4     5    1    5    0     107.228     -1.608      0.002     -0.001      0.115
 H4   C8 #11     H6     5    1    5    0     108.896      0.060      0.002      0.000      0.115
 H6   C8 #11     H4     5    1    5    0     108.896      0.060      0.001      0.000      0.115
 H5   C8 #11     H6     5    1    5    0     108.863      0.027      0.002      0.000      0.115
 H6   C8 #11     H5     5    1    5    0     108.863      0.027      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2472


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N1 #7         37 37 37 40         5.889       0.035      0.046
 C2   C1   N1   C6 #6         37 37 40 37        -6.097       0.037      0.046
 C6   C1   N1   C2 #2         37 37 40 37         6.105       0.038      0.046
 C1   C2   C3   N2 #9         37 37 37 46        -1.010       0.001      0.035
 C1   C2   N2   C3 #3         37 37 46 37         1.036       0.001      0.035
 C3   C2   N2   C1 #1         37 37 46 37        -0.981       0.001      0.035
 C2   C3   C4   H8 #19        37 37 37  5         0.000       0.000      0.015
 C2   C3   H8   C4 #4         37 37  5 37         0.000       0.000      0.015
 C4   C3   H8   C2 #2         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   C8 #11        37 37 37  1        -2.921       0.007      0.040
 C3   C4   C8   C5 #5         37 37  1 37         2.976       0.008      0.040
 C5   C4   C8   C3 #3         37 37  1 37        -2.980       0.008      0.040
 C4   C5   C6   H9 #20        37 37 37  5        -0.714       0.000      0.015
 C4   C5   H9   C6 #6         37 37  5 37         0.711       0.000      0.015
 C6   C5   H9   C4 #4         37 37  5 37        -0.702       0.000      0.015
 C1   C6   C5   H10 #21       37 37 37  5         0.915       0.000      0.015
 C1   C6   H10  C5 #5         37 37  5 37        -0.907       0.000      0.015
 C5   C6   H10  C1 #1         37 37  5 37         0.880       0.000      0.015
 C1   N1   C7   H7 #18        37 40  1 28       -45.736      -0.275     -0.006
 C1   N1   H7   C7 #8         37 40 28  1        41.901      -0.231     -0.006
 C7   N1   H7   C1 #1          1 40 28 37       -42.608      -0.239     -0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6081


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -0.081     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H8       37  37  37   5     0     179.900     0.000   0.000   7.000   0.000
 C1   C2 #2      N2 #9      O1       37  37  46   7     0      61.282     1.384   0.000   1.800   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.933     0.002   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H9       37  37  37   5     0     179.884     0.000   0.000   7.000   0.000
 C1   N1 #7      C7 #8      H1       37  40   1   5     0     170.688     0.019   0.000   0.000   0.329
 C1   N1 #7      C7 #8      H2       37  40   1   5     0      51.838     0.015   0.000   0.000   0.329
 C1   N1 #7      C7 #8      H3       37  40   1   5     0     -71.305     0.028   0.000   0.000   0.329
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       2.898     0.018   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H10      37  37  37   5     0    -176.036     0.033   0.000   7.000   0.000
 C2   C1 #1      N1 #7      C7       37  37  40   1     0    -154.436     0.950   0.000   4.336   0.370
 C2   C1 #1      N1 #7      H7       37  37  40  28     0     -24.010     3.314   0.715   2.628   3.355
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       2.100     0.009   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C8       37  37  37   1     0     178.707     0.004   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -2.382     0.012   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N1       37  37  37  40     0    -175.506     0.043   0.000   7.000   0.000
 C3   C2 #2      N2 #9      O1       37  37  46   7     0    -119.882     1.353   0.000   1.800   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -1.609     0.006   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H9       37  37  37   5     0     177.564     0.013   0.000   7.000   0.000
 C3   C4 #4      C8 #11     H4       37  37   1   5     0      32.899     0.042   0.000  -0.420   0.391
 C3   C4 #4      C8 #11     H5       37  37   1   5     0     151.902     0.083   0.000  -0.420   0.391
 C3   C4 #4      C8 #11     H6       37  37   1   5     0     -87.610    -0.248   0.000  -0.420   0.391
 C4   C3 #3      C2 #2      N2       37  37  37  46     0    -178.946     0.002   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H10      37  37  37   5     0     178.035     0.008   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H8       37  37  37   5     0    -177.881     0.010   0.000   7.000   0.000
 C5   C4 #4      C8 #11     H4       37  37   1   5     0    -150.562     0.088   0.000  -0.420   0.391
 C5   C4 #4      C8 #11     H5       37  37   1   5     0     -31.559     0.065   0.000  -0.420   0.391
 C5   C4 #4      C8 #11     H6       37  37   1   5     0      88.929    -0.235   0.000  -0.420   0.391
 C5   C6 #6      C1 #1      N1       37  37  37  40     0     176.014     0.034   0.000   7.000   0.000
 C6   C1 #1      C2 #2      N2       37  37  37  46     0     176.419     0.027   0.000   7.000   0.000
 C6   C1 #1      N1 #7      C7       37  37  40   1     0      32.692     1.424   0.000   4.336   0.370
 C6   C1 #1      N1 #7      H7       37  37  40  28     0     163.118     0.851   0.715   2.628   3.355
 C6   C5 #5      C4 #4      C8       37  37  37   1     0    -178.212     0.007   0.000   7.000   0.000
 N1   C1 #1      C2 #2      N2       40  37  37  46     0       3.296     0.023   0.000   7.000   0.000
 N1   C1 #1      C6 #6      H10      40  37  37   5     0      -2.921     0.018   0.000   7.000   0.000
 N2   C2 #2      C3 #3      H8       46  37  37   5     0       1.035     0.002   0.000   7.000   0.000
 C8   C4 #4      C3 #3      H8        1  37  37   5     0      -1.274     0.003   0.000   7.000   0.000
 C8   C4 #4      C5 #5      H9        1  37  37   5     0       0.961     0.002   0.000   7.000   0.000
 H1   C7 #8      N1 #7      H7        5   1  40  28     0      41.191     0.003   0.000  -0.097   0.203
 H2   C7 #8      N1 #7      H7        5   1  40  28     0     -77.658    -0.052   0.000  -0.097   0.203
 H3   C7 #8      N1 #7      H7        5   1  40  28     0     159.198     0.042   0.000  -0.097   0.203
 H9   C5 #5      C6 #6      H10       5  37  37   5     0      -1.149     0.003   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.4054


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    47.416    23.091    43.712   -20.621    15.199     9.126

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.849    3.273    4.912   -1.639   -1.233  4.193  0.068 
 C5 #5      C2 #2       2.798    3.916    5.754   -1.838   -3.961  4.193  0.068 
 C6 #6      C3 #3       2.782    4.137    6.043   -1.906    1.979  4.193  0.068 
 N1 #7      C3 #3       3.753   -0.045    0.180   -0.225    8.537  4.055  0.068 
 N1 #7      C4 #4       4.263   -0.062    0.036   -0.098    9.602  4.055  0.068 
 N1 #7      C5 #5       3.744   -0.044    0.185   -0.228    8.557  4.055  0.068 
 C7 #8      C2 #2       3.746   -0.039    0.191   -0.230    7.313  4.075  0.067 
 C7 #8      C5 #5       4.310   -0.060    0.032   -0.092   -4.217  4.075  0.067 
 C7 #8      C6 #6       2.925    1.777    2.911   -1.134   -4.635  4.075  0.067 
 N2 #9      C4 #4       3.679    0.016    0.333   -0.318    1.344  4.174  0.070 
 N2 #9      C5 #5       4.181   -0.070    0.068   -0.138    1.651  4.174  0.070 
 N2 #9      C6 #6       3.711    0.000    0.301   -0.301    1.393  4.174  0.070 
 N2 #9      N1 #7       2.902    1.832    3.018   -1.185   10.281  4.032  0.071 
 N2 #9      C7 #8       4.273   -0.063    0.035   -0.098   -3.975  4.053  0.069 
 O1 #10     C1 #1       2.885    1.191    2.070   -0.879   -1.373  3.916  0.061 
 O1 #10     C3 #3       3.248    0.179    0.589   -0.410    1.833  3.916  0.061 
 O1 #10     C4 #4       4.460   -0.041    0.011   -0.052    1.710  3.916  0.061 
 O1 #10     C6 #6       4.199   -0.052    0.025   -0.077    1.897  3.916  0.061 
 O1 #10     N1 #7       2.970    0.424    1.023   -0.600   15.462  3.717  0.070 
 O1 #10     C7 #8       4.117   -0.052    0.020   -0.072   -4.760  3.747  0.067 
 C8 #11     C1 #1       4.348   -0.058    0.029   -0.087    1.083  4.075  0.067 
 C8 #11     C2 #2       3.818   -0.052    0.151   -0.204    2.791  4.075  0.067 
 C8 #11     C6 #6       3.806   -0.051    0.157   -0.208   -1.390  4.075  0.067 
 H1 #12     C1 #1       3.369    0.001    0.107   -0.106    0.000  3.793  0.025 
 H1 #12     C6 #6       3.993   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H2 #13     C1 #1       2.727    0.645    1.059   -0.415    0.000  3.793  0.025 
 H2 #13     C2 #2       3.930   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H2 #13     C6 #6       3.016    0.162    0.380   -0.218    0.000  3.793  0.025 
 H3 #14     C1 #1       2.862    0.354    0.659   -0.305    0.000  3.793  0.025 
 H3 #14     C6 #6       2.870    0.341    0.640   -0.299    0.000  3.793  0.025 
 H4 #15     C2 #2       4.065   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H4 #15     C3 #3       2.682    0.778    1.238   -0.461    0.000  3.793  0.025 
 H4 #15     C5 #5       3.375    0.000    0.105   -0.105    0.000  3.793  0.025 
 H5 #16     C3 #3       3.382   -0.002    0.102   -0.104    0.000  3.793  0.025 
 H5 #16     C5 #5       2.677    0.795    1.262   -0.467    0.000  3.793  0.025 
 H5 #16     C6 #6       4.056   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H6 #17     C3 #3       3.015    0.163    0.381   -0.218    0.000  3.793  0.025 
 H6 #17     C5 #5       3.023    0.156    0.370   -0.214    0.000  3.793  0.025 
 H7 #18     C2 #2       2.551    0.492    0.897   -0.405   11.568  3.403  0.031 
 H7 #18     C6 #6       3.284   -0.030    0.049   -0.079   -4.482  3.403  0.031 
 H7 #18     N2 #9       2.481    0.682    1.171   -0.489   -7.359  3.384  0.033 
 H7 #18     O1 #10      2.242   -0.011    0.056   -0.067   -9.378  2.443  0.019 
 H7 #18     H1 #12      2.301    0.072    0.220   -0.149    0.000  2.792  0.021 
 H7 #18     H2 #13      2.553   -0.011    0.065   -0.076    0.000  2.792  0.021 
 H7 #18     H3 #14      2.956   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H8 #19     C1 #1       3.436   -0.009    0.084   -0.094    1.072  3.793  0.025 
 H8 #19     C5 #5       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #19     C6 #6       3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H8 #19     N2 #9       2.586    1.117    1.702   -0.585   -1.987  3.763  0.026 
 H8 #19     O1 #10      3.463   -0.033    0.018   -0.051   -2.294  3.280  0.036 
 H8 #19     C8 #11      2.721    0.393    0.737   -0.344    1.935  3.599  0.028 
 H8 #19     H4 #15      2.488    0.050    0.187   -0.137    0.000  2.970  0.022 
 H8 #19     H6 #17      3.116   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H9 #20     C1 #1       3.423   -0.007    0.089   -0.096    1.076  3.793  0.025 
 H9 #20     C2 #2       3.886   -0.024    0.018   -0.042    3.822  3.793  0.025 
 H9 #20     C3 #3       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #20     C8 #11      2.732    0.372    0.707   -0.335    1.927  3.599  0.028 
 H9 #20     H5 #16      2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H9 #20     H6 #17      3.142   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H10 #21    C2 #2       3.417   -0.007    0.090   -0.097    3.254  3.793  0.025 
 H10 #21    C3 #3       3.867   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H10 #21    C4 #4       3.394   -0.003    0.098   -0.101   -1.557  3.793  0.025 
 H10 #21    N1 #7       2.708    0.387    0.738   -0.351  -11.771  3.563  0.030 
 H10 #21    C7 #8       2.650    0.553    0.960   -0.407    6.810  3.599  0.028 
 H10 #21    H2 #13      2.758   -0.015    0.055   -0.070    0.000  2.970  0.022 
 H10 #21    H3 #14      2.243    0.307    0.573   -0.266    0.000  2.970  0.022 
 H10 #21    H9 #20      2.431    0.084    0.242   -0.158    2.258  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JALSOE

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        73    S2 #2        72    O1 #3        32    C1 #4         1
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13       1    H4 #14        5    H5 #15        5    H7 #16        5
 H8 #17        5    H9 #18        5    H10 #19       5    H11 #20       5
 H12 #21       5    H13 #22       5    H14 #23       5    H15 #24       5
 H16 #25       5    H17 #26       5    H18 #27       5    H19 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SSOM   S2 #2       SSMO   O1 #3       OSMS   C1 #4       CR  
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     CR     H4 #14      HC     H5 #15      HC     H7 #16      HC  
 H8 #17      HC     H9 #18      HC     H10 #19     HC     H11 #20     HC  
 H12 #21     HC     H13 #22     HC     H14 #23     HC     H15 #24     HC  
 H16 #25     HC     H17 #26     HC     H18 #27     HC     H19 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.212    S2 #2     -0.700    O1 #3     -0.600    C1 #4      0.088
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    H4 #14     0.000    H5 #15     0.000    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000    H10 #19    0.000    H11 #20    0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000    H15 #24    0.000
 H16 #25    0.000    H17 #26    0.000    H18 #27    0.000    H19 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2     -0.500    O1 #3     -0.500    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    H4 #14     0.000    H5 #15     0.000    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000    H10 #19    0.000    H11 #20    0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000    H15 #24    0.000
 H16 #25    0.000    H17 #26    0.000    H18 #27    0.000    H19 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     36.00393
 
 Bond Stretching          3.83105
 Angle Bending            5.17247
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.45250
 Bond Torsion
     Rotatable Bonds      0.00602
     Ring Bonds          -0.51457
     Total Torsion       -0.50855
 Nonbonded
     vdW Repulsion       65.90973
     vdW Attraction     -38.85328
     Net vdW             27.05645
 Electrostatic            0.00000
 
     RMS gradient =  1.24E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S2 #2         73   72     0      2.043    2.035    0.008     0.013     2.628
 S1 #1      O1 #3         73   32     0      1.511    1.510    0.001     0.000     8.427
 S1 #1      C1 #4         73    1     0      1.859    1.839    0.020     0.075     2.608
 C1 #4      C2 #5          1    1     0      1.551    1.508    0.043     0.529     4.258
 C1 #4      C6 #9          1    1     0      1.543    1.508    0.035     0.343     4.258
 C1 #4      C7 #10         1    1     0      1.540    1.508    0.032     0.288     4.258
 C2 #5      C3 #6          1    1     0      1.540    1.508    0.032     0.286     4.258
 C2 #5      H4 #14         1    5     0      1.099    1.093    0.006     0.010     4.766
 C2 #5      H5 #15         1    5     0      1.098    1.093    0.005     0.009     4.766
 C3 #6      C4 #7          1    1     0      1.537    1.508    0.029     0.237     4.258
 C3 #6      C9 #12         1    1     0      1.538    1.508    0.030     0.255     4.258
 C3 #6      H7 #16         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #7      C5 #8          1    1     0      1.537    1.508    0.029     0.240     4.258
 C4 #7      H8 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #7      H9 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #8      C6 #9          1    1     0      1.541    1.508    0.033     0.321     4.258
 C5 #8      C10 #13        1    1     0      1.540    1.508    0.032     0.286     4.258
 C5 #8      H10 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #9      H11 #20        1    5     0      1.098    1.093    0.005     0.009     4.766
 C6 #9      H12 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     C8 #11         1    1     0      1.542    1.508    0.034     0.337     4.258
 C7 #10     H13 #22        1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #10     H14 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #11     C9 #12         1    1     0      1.538    1.508    0.030     0.257     4.258
 C8 #11     C10 #13        1    1     0      1.540    1.508    0.032     0.286     4.258
 C8 #11     H15 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H16 #25        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #12     H17 #26        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #13    H18 #27        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #13    H19 #28        1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     3.8311


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      O1    72   73   32    0     114.712    115.134     -0.422      0.005      1.326
 S2   S1 #1      C1    72   73    1    0     104.085     96.166      7.919      1.924      1.481
 O1   S1 #1      C1    32   73    1    0     102.124    100.180      1.944      0.130      1.590
 S1   C1 #4      C2    73    1    1    0     106.461    104.658      1.803      0.082      1.160
 S1   C1 #4      C6    73    1    1    0     110.392    104.658      5.734      0.803      1.160
 S1   C1 #4      C7    73    1    1    0     112.088    104.658      7.430      1.331      1.160
 C2   C1 #4      C6     1    1    1    0     108.103    109.608     -1.505      0.043      0.851
 C2   C1 #4      C7     1    1    1    0     108.914    109.608     -0.694      0.009      0.851
 C6   C1 #4      C7     1    1    1    0     110.704    109.608      1.096      0.022      0.851
 C1   C2 #5      C3     1    1    1    0     110.115    109.608      0.507      0.005      0.851
 C1   C2 #5      H4     1    1    5    0     110.871    110.549      0.322      0.001      0.636
 C1   C2 #5      H5     1    1    5    0     111.224    110.549      0.675      0.006      0.636
 C3   C2 #5      H4     1    1    5    0     109.341    110.549     -1.208      0.021      0.636
 C3   C2 #5      H5     1    1    5    0     108.730    110.549     -1.819      0.047      0.636
 H4   C2 #5      H5     5    1    5    0     106.464    108.836     -2.372      0.065      0.516
 C2   C3 #6      C4     1    1    1    0     109.162    109.608     -0.446      0.004      0.851
 C2   C3 #6      C9     1    1    1    0     109.103    109.608     -0.505      0.005      0.851
 C2   C3 #6      H7     1    1    5    0     109.752    110.549     -0.797      0.009      0.636
 C4   C3 #6      C9     1    1    1    0     109.343    109.608     -0.265      0.001      0.851
 C4   C3 #6      H7     1    1    5    0     109.726    110.549     -0.823      0.009      0.636
 C9   C3 #6      H7     1    1    5    0     109.738    110.549     -0.811      0.009      0.636
 C3   C4 #7      C5     1    1    1    0     109.939    109.608      0.331      0.002      0.851
 C3   C4 #7      H8     1    1    5    0     109.996    110.549     -0.553      0.004      0.636
 C3   C4 #7      H9     1    1    5    0     109.997    110.549     -0.552      0.004      0.636
 C5   C4 #7      H8     1    1    5    0     109.998    110.549     -0.551      0.004      0.636
 C5   C4 #7      H9     1    1    5    0     109.982    110.549     -0.567      0.004      0.636
 H8   C4 #7      H9     5    1    5    0     106.881    108.836     -1.955      0.044      0.516
 C4   C5 #8      C6     1    1    1    0     109.310    109.608     -0.298      0.002      0.851
 C4   C5 #8      C10    1    1    1    0     109.247    109.608     -0.361      0.002      0.851
 C4   C5 #8      H10    1    1    5    0     109.678    110.549     -0.871      0.011      0.636
 C6   C5 #8      C10    1    1    1    0     109.207    109.608     -0.401      0.003      0.851
 C6   C5 #8      H10    1    1    5    0     109.661    110.549     -0.888      0.011      0.636
 C10  C5 #8      H10    1    1    5    0     109.723    110.549     -0.826      0.010      0.636
 C1   C6 #9      C5     1    1    1    0     109.685    109.608      0.077      0.000      0.851
 C1   C6 #9      H11    1    1    5    0     110.978    110.549      0.429      0.003      0.636
 C1   C6 #9      H12    1    1    5    0     111.838    110.549      1.289      0.023      0.636
 C5   C6 #9      H11    1    1    5    0     109.600    110.549     -0.949      0.013      0.636
 C5   C6 #9      H12    1    1    5    0     108.081    110.549     -2.468      0.086      0.636
 H11  C6 #9      H12    5    1    5    0     106.563    108.836     -2.273      0.059      0.516
 C1   C7 #10     C8     1    1    1    0     109.462    109.608     -0.146      0.000      0.851
 C1   C7 #10     H13    1    1    5    0     111.233    110.549      0.684      0.006      0.636
 C1   C7 #10     H14    1    1    5    0     111.782    110.549      1.233      0.021      0.636
 C8   C7 #10     H13    1    1    5    0     109.316    110.549     -1.233      0.021      0.636
 C8   C7 #10     H14    1    1    5    0     108.386    110.549     -2.163      0.066      0.636
 H13  C7 #10     H14    5    1    5    0     106.569    108.836     -2.267      0.059      0.516
 C7   C8 #11     C9     1    1    1    0     109.350    109.608     -0.258      0.001      0.851
 C7   C8 #11     C10    1    1    1    0     109.293    109.608     -0.315      0.002      0.851
 C7   C8 #11     H15    1    1    5    0     109.615    110.549     -0.934      0.012      0.636
 C9   C8 #11     C10    1    1    1    0     109.173    109.608     -0.435      0.004      0.851
 C9   C8 #11     H15    1    1    5    0     109.681    110.549     -0.868      0.011      0.636
 C10  C8 #11     H15    1    1    5    0     109.713    110.549     -0.836      0.010      0.636
 C3   C9 #12     C8     1    1    1    0     110.067    109.608      0.459      0.004      0.851
 C3   C9 #12     H16    1    1    5    0     109.990    110.549     -0.559      0.004      0.636
 C3   C9 #12     H17    1    1    5    0     109.945    110.549     -0.604      0.005      0.636
 C8   C9 #12     H16    1    1    5    0     109.965    110.549     -0.584      0.005      0.636
 C8   C9 #12     H17    1    1    5    0     109.951    110.549     -0.598      0.005      0.636
 H16  C9 #12     H17    5    1    5    0     106.872    108.836     -1.964      0.044      0.516
 C5   C10 #13    C8     1    1    1    0     110.276    109.608      0.668      0.008      0.851
 C5   C10 #13    H18    1    1    5    0     109.863    110.549     -0.686      0.007      0.636
 C5   C10 #13    H19    1    1    5    0     109.963    110.549     -0.586      0.005      0.636
 C8   C10 #13    H18    1    1    5    0     109.864    110.549     -0.685      0.007      0.636
 C8   C10 #13    H19    1    1    5    0     109.955    110.549     -0.594      0.005      0.636
 H18  C10 #13    H19    5    1    5    0     106.860    108.836     -1.976      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.1725


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      O1    72   73   32    0     114.712     -0.422      0.008     -0.002      0.250
 O1   S1 #1      S2    32   73   72    0     114.712     -0.422      0.001      0.000      0.250
 S2   S1 #1      C1    72   73    1    0     104.085      7.919      0.008      0.041      0.250
 C1   S1 #1      S2     1   73   72    0     104.085      7.919      0.020      0.101      0.250
 O1   S1 #1      C1    32   73    1    0     102.124      1.944      0.001      0.001      0.300
 C1   S1 #1      O1     1   73   32    0     102.124      1.944      0.020      0.030      0.300
 S1   C1 #4      C2    73    1    1    0     106.461      1.803      0.020      0.046      0.500
 C2   C1 #4      S1     1    1   73    0     106.461      1.803      0.043      0.059      0.300
 S1   C1 #4      C6    73    1    1    0     110.392      5.734      0.020      0.146      0.500
 C6   C1 #4      S1     1    1   73    0     110.392      5.734      0.035      0.150      0.300
 S1   C1 #4      C7    73    1    1    0     112.088      7.430      0.020      0.190      0.500
 C7   C1 #4      S1     1    1   73    0     112.088      7.430      0.032      0.177      0.300
 C2   C1 #4      C6     1    1    1    0     108.103     -1.505      0.043     -0.034      0.206
 C6   C1 #4      C2     1    1    1    0     108.103     -1.505      0.035     -0.027      0.206
 C2   C1 #4      C7     1    1    1    0     108.914     -0.694      0.043     -0.016      0.206
 C7   C1 #4      C2     1    1    1    0     108.914     -0.694      0.032     -0.011      0.206
 C6   C1 #4      C7     1    1    1    0     110.704      1.096      0.035      0.020      0.206
 C7   C1 #4      C6     1    1    1    0     110.704      1.096      0.032      0.018      0.206
 C1   C2 #5      C3     1    1    1    0     110.115      0.507      0.043      0.011      0.206
 C3   C2 #5      C1     1    1    1    0     110.115      0.507      0.032      0.008      0.206
 C1   C2 #5      H4     1    1    5    0     110.871      0.322      0.043      0.008      0.227
 H4   C2 #5      C1     5    1    1    0     110.871      0.322      0.006      0.000      0.070
 C1   C2 #5      H5     1    1    5    0     111.224      0.675      0.043      0.017      0.227
 H5   C2 #5      C1     5    1    1    0     111.224      0.675      0.005      0.001      0.070
 C3   C2 #5      H4     1    1    5    0     109.341     -1.208      0.032     -0.022      0.227
 H4   C2 #5      C3     5    1    1    0     109.341     -1.208      0.006     -0.001      0.070
 C3   C2 #5      H5     1    1    5    0     108.730     -1.819      0.032     -0.033      0.227
 H5   C2 #5      C3     5    1    1    0     108.730     -1.819      0.005     -0.002      0.070
 H4   C2 #5      H5     5    1    5    0     106.464     -2.372      0.006     -0.004      0.115
 H5   C2 #5      H4     5    1    5    0     106.464     -2.372      0.005     -0.003      0.115
 C2   C3 #6      C4     1    1    1    0     109.162     -0.446      0.032     -0.007      0.206
 C4   C3 #6      C2     1    1    1    0     109.162     -0.446      0.029     -0.007      0.206
 C2   C3 #6      C9     1    1    1    0     109.103     -0.505      0.032     -0.008      0.206
 C9   C3 #6      C2     1    1    1    0     109.103     -0.505      0.030     -0.008      0.206
 C2   C3 #6      H7     1    1    5    0     109.752     -0.797      0.032     -0.014      0.227
 H7   C3 #6      C2     5    1    1    0     109.752     -0.797      0.003      0.000      0.070
 C4   C3 #6      C9     1    1    1    0     109.343     -0.265      0.029     -0.004      0.206
 C9   C3 #6      C4     1    1    1    0     109.343     -0.265      0.030     -0.004      0.206
 C4   C3 #6      H7     1    1    5    0     109.726     -0.823      0.029     -0.013      0.227
 H7   C3 #6      C4     5    1    1    0     109.726     -0.823      0.003      0.000      0.070
 C9   C3 #6      H7     1    1    5    0     109.738     -0.811      0.030     -0.014      0.227
 H7   C3 #6      C9     5    1    1    0     109.738     -0.811      0.003      0.000      0.070
 C3   C4 #7      C5     1    1    1    0     109.939      0.331      0.029      0.005      0.206
 C5   C4 #7      C3     1    1    1    0     109.939      0.331      0.029      0.005      0.206
 C3   C4 #7      H8     1    1    5    0     109.996     -0.553      0.029     -0.009      0.227
 H8   C4 #7      C3     5    1    1    0     109.996     -0.553      0.004      0.000      0.070
 C3   C4 #7      H9     1    1    5    0     109.997     -0.552      0.029     -0.009      0.227
 H9   C4 #7      C3     5    1    1    0     109.997     -0.552      0.004      0.000      0.070
 C5   C4 #7      H8     1    1    5    0     109.998     -0.551      0.029     -0.009      0.227
 H8   C4 #7      C5     5    1    1    0     109.998     -0.551      0.004      0.000      0.070
 C5   C4 #7      H9     1    1    5    0     109.982     -0.567      0.029     -0.009      0.227
 H9   C4 #7      C5     5    1    1    0     109.982     -0.567      0.004      0.000      0.070
 H8   C4 #7      H9     5    1    5    0     106.881     -1.955      0.004     -0.002      0.115
 H9   C4 #7      H8     5    1    5    0     106.881     -1.955      0.004     -0.002      0.115
 C4   C5 #8      C6     1    1    1    0     109.310     -0.298      0.029     -0.004      0.206
 C6   C5 #8      C4     1    1    1    0     109.310     -0.298      0.033     -0.005      0.206
 C4   C5 #8      C10    1    1    1    0     109.247     -0.361      0.029     -0.005      0.206
 C10  C5 #8      C4     1    1    1    0     109.247     -0.361      0.032     -0.006      0.206
 C4   C5 #8      H10    1    1    5    0     109.678     -0.871      0.029     -0.014      0.227
 H10  C5 #8      C4     5    1    1    0     109.678     -0.871      0.003      0.000      0.070
 C6   C5 #8      C10    1    1    1    0     109.207     -0.401      0.033     -0.007      0.206
 C10  C5 #8      C6     1    1    1    0     109.207     -0.401      0.032     -0.007      0.206
 C6   C5 #8      H10    1    1    5    0     109.661     -0.888      0.033     -0.017      0.227
 H10  C5 #8      C6     5    1    1    0     109.661     -0.888      0.003      0.000      0.070
 C10  C5 #8      H10    1    1    5    0     109.723     -0.826      0.032     -0.015      0.227
 H10  C5 #8      C10    5    1    1    0     109.723     -0.826      0.003      0.000      0.070
 C1   C6 #9      C5     1    1    1    0     109.685      0.077      0.035      0.001      0.206
 C5   C6 #9      C1     1    1    1    0     109.685      0.077      0.033      0.001      0.206
 C1   C6 #9      H11    1    1    5    0     110.978      0.429      0.035      0.008      0.227
 H11  C6 #9      C1     5    1    1    0     110.978      0.429      0.005      0.000      0.070
 C1   C6 #9      H12    1    1    5    0     111.838      1.289      0.035      0.025      0.227
 H12  C6 #9      C1     5    1    1    0     111.838      1.289      0.003      0.001      0.070
 C5   C6 #9      H11    1    1    5    0     109.600     -0.949      0.033     -0.018      0.227
 H11  C6 #9      C5     5    1    1    0     109.600     -0.949      0.005     -0.001      0.070
 C5   C6 #9      H12    1    1    5    0     108.081     -2.468      0.033     -0.047      0.227
 H12  C6 #9      C5     5    1    1    0     108.081     -2.468      0.003     -0.001      0.070
 H11  C6 #9      H12    5    1    5    0     106.563     -2.273      0.005     -0.003      0.115
 H12  C6 #9      H11    5    1    5    0     106.563     -2.273      0.003     -0.002      0.115
 C1   C7 #10     C8     1    1    1    0     109.462     -0.146      0.032     -0.002      0.206
 C8   C7 #10     C1     1    1    1    0     109.462     -0.146      0.034     -0.003      0.206
 C1   C7 #10     H13    1    1    5    0     111.233      0.684      0.032      0.012      0.227
 H13  C7 #10     C1     5    1    1    0     111.233      0.684      0.005      0.001      0.070
 C1   C7 #10     H14    1    1    5    0     111.782      1.233      0.032      0.022      0.227
 H14  C7 #10     C1     5    1    1    0     111.782      1.233      0.003      0.001      0.070
 C8   C7 #10     H13    1    1    5    0     109.316     -1.233      0.034     -0.024      0.227
 H13  C7 #10     C8     5    1    1    0     109.316     -1.233      0.005     -0.001      0.070
 C8   C7 #10     H14    1    1    5    0     108.386     -2.163      0.034     -0.042      0.227
 H14  C7 #10     C8     5    1    1    0     108.386     -2.163      0.003     -0.001      0.070
 H13  C7 #10     H14    5    1    5    0     106.569     -2.267      0.005     -0.003      0.115
 H14  C7 #10     H13    5    1    5    0     106.569     -2.267      0.003     -0.002      0.115
 C7   C8 #11     C9     1    1    1    0     109.350     -0.258      0.034     -0.005      0.206
 C9   C8 #11     C7     1    1    1    0     109.350     -0.258      0.030     -0.004      0.206
 C7   C8 #11     C10    1    1    1    0     109.293     -0.315      0.034     -0.006      0.206
 C10  C8 #11     C7     1    1    1    0     109.293     -0.315      0.032     -0.005      0.206
 C7   C8 #11     H15    1    1    5    0     109.615     -0.934      0.034     -0.018      0.227
 H15  C8 #11     C7     5    1    1    0     109.615     -0.934      0.003      0.000      0.070
 C9   C8 #11     C10    1    1    1    0     109.173     -0.435      0.030     -0.007      0.206
 C10  C8 #11     C9     1    1    1    0     109.173     -0.435      0.032     -0.007      0.206
 C9   C8 #11     H15    1    1    5    0     109.681     -0.868      0.030     -0.015      0.227
 H15  C8 #11     C9     5    1    1    0     109.681     -0.868      0.003      0.000      0.070
 C10  C8 #11     H15    1    1    5    0     109.713     -0.836      0.032     -0.015      0.227
 H15  C8 #11     C10    5    1    1    0     109.713     -0.836      0.003      0.000      0.070
 C3   C9 #12     C8     1    1    1    0     110.067      0.459      0.030      0.007      0.206
 C8   C9 #12     C3     1    1    1    0     110.067      0.459      0.030      0.007      0.206
 C3   C9 #12     H16    1    1    5    0     109.990     -0.559      0.030     -0.009      0.227
 H16  C9 #12     C3     5    1    1    0     109.990     -0.559      0.004      0.000      0.070
 C3   C9 #12     H17    1    1    5    0     109.945     -0.604      0.030     -0.010      0.227
 H17  C9 #12     C3     5    1    1    0     109.945     -0.604      0.004      0.000      0.070
 C8   C9 #12     H16    1    1    5    0     109.965     -0.584      0.030     -0.010      0.227
 H16  C9 #12     C8     5    1    1    0     109.965     -0.584      0.004      0.000      0.070
 C8   C9 #12     H17    1    1    5    0     109.951     -0.598      0.030     -0.010      0.227
 H17  C9 #12     C8     5    1    1    0     109.951     -0.598      0.004      0.000      0.070
 H16  C9 #12     H17    5    1    5    0     106.872     -1.964      0.004     -0.002      0.115
 H17  C9 #12     H16    5    1    5    0     106.872     -1.964      0.004     -0.002      0.115
 C5   C10 #13    C8     1    1    1    0     110.276      0.668      0.032      0.011      0.206
 C8   C10 #13    C5     1    1    1    0     110.276      0.668      0.032      0.011      0.206
 C5   C10 #13    H18    1    1    5    0     109.863     -0.686      0.032     -0.012      0.227
 H18  C10 #13    C5     5    1    1    0     109.863     -0.686      0.004      0.000      0.070
 C5   C10 #13    H19    1    1    5    0     109.963     -0.586      0.032     -0.011      0.227
 H19  C10 #13    C5     5    1    1    0     109.963     -0.586      0.004      0.000      0.070
 C8   C10 #13    H18    1    1    5    0     109.864     -0.685      0.032     -0.012      0.227
 H18  C10 #13    C8     5    1    1    0     109.864     -0.685      0.004      0.000      0.070
 C8   C10 #13    H19    1    1    5    0     109.955     -0.594      0.032     -0.011      0.227
 H19  C10 #13    C8     5    1    1    0     109.955     -0.594      0.004      0.000      0.070
 H18  C10 #13    H19    5    1    5    0     106.860     -1.976      0.004     -0.002      0.115
 H19  C10 #13    H18    5    1    5    0     106.860     -1.976      0.004     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4525


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   S1   O1   C1 #4         72 73 32  1       -65.120       0.000      0.000
 S2   S1   C1   O1 #3         72 73  1 32        58.174       0.000      0.000
 O1   S1   C1   S2 #2         32 73  1 72       -57.449       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      C2 #5      C3       73   1   1   1     0    -179.066     0.000   0.000   0.000   0.300
 S1   C1 #4      C2 #5      H4       73   1   1   5     0     -57.927     0.001   0.000   0.000   0.300
 S1   C1 #4      C2 #5      H5       73   1   1   5     0      60.332     0.000   0.000   0.000   0.300
 S1   C1 #4      C6 #9      C5       73   1   1   1     0     176.654     0.002   0.000   0.000   0.300
 S1   C1 #4      C6 #9      H11      73   1   1   5     0      55.407     0.004   0.000   0.000   0.300
 S1   C1 #4      C6 #9      H12      73   1   1   5     0     -63.446     0.002   0.000   0.000   0.300
 S1   C1 #4      C7 #10     C8       73   1   1   1     0    -177.577     0.001   0.000   0.000   0.300
 S1   C1 #4      C7 #10     H13      73   1   1   5     0     -56.669     0.002   0.000   0.000   0.300
 S1   C1 #4      C7 #10     H14      73   1   1   5     0      62.326     0.001   0.000   0.000   0.300
 S2   S1 #1      C1 #4      C2       72  73   1   1     0     179.152     0.000   0.000   0.000   0.500
 S2   S1 #1      C1 #4      C6       72  73   1   1     0      62.055     0.001   0.000   0.000   0.500
 S2   S1 #1      C1 #4      C7       72  73   1   1     0     -61.856     0.001   0.000   0.000   0.500
 O1   S1 #1      C1 #4      C2       32  73   1   1     0     -61.194     0.000   0.000   0.000   0.500
 O1   S1 #1      C1 #4      C6       32  73   1   1     0    -178.292     0.001   0.000   0.000   0.500
 O1   S1 #1      C1 #4      C7       32  73   1   1     0      57.797     0.002   0.000   0.000   0.500
 C1   C2 #5      C3 #6      C4        1   1   1   1     0      60.046     0.588   0.103   0.681   0.332
 C1   C2 #5      C3 #6      C9        1   1   1   1     0     -59.390     0.582   0.103   0.681   0.332
 C1   C2 #5      C3 #6      H7        1   1   1   5     0    -179.661     0.000   0.639  -0.630   0.264
 C1   C6 #9      C5 #8      C4        1   1   1   1     0     -60.821     0.596   0.103   0.681   0.332
 C1   C6 #9      C5 #8      C10       1   1   1   1     0      58.648     0.575   0.103   0.681   0.332
 C1   C6 #9      C5 #8      H10       1   1   1   5     0     178.910     0.000   0.639  -0.630   0.264
 C1   C7 #10     C8 #11     C9        1   1   1   1     0      60.474     0.593   0.103   0.681   0.332
 C1   C7 #10     C8 #11     C10       1   1   1   1     0     -58.980     0.578   0.103   0.681   0.332
 C1   C7 #10     C8 #11     H15       1   1   1   5     0    -179.256     0.000   0.639  -0.630   0.264
 C2   C1 #4      C6 #9      C5        1   1   1   1     0      60.578     0.594   0.103   0.681   0.332
 C2   C1 #4      C6 #9      H11       1   1   1   5     0     -60.669    -0.003   0.639  -0.630   0.264
 C2   C1 #4      C6 #9      H12       1   1   1   5     0    -179.523     0.000   0.639  -0.630   0.264
 C2   C1 #4      C7 #10     C8        1   1   1   1     0     -60.041     0.588   0.103   0.681   0.332
 C2   C1 #4      C7 #10     H13       1   1   1   5     0      60.867    -0.006   0.639  -0.630   0.264
 C2   C1 #4      C7 #10     H14       1   1   1   5     0     179.862     0.000   0.639  -0.630   0.264
 C2   C3 #6      C4 #7      C5        1   1   1   1     0     -59.434     0.583   0.103   0.681   0.332
 C2   C3 #6      C4 #7      H8        1   1   1   5     0     179.290     0.000   0.639  -0.630   0.264
 C2   C3 #6      C4 #7      H9        1   1   1   5     0      61.822    -0.019   0.639  -0.630   0.264
 C2   C3 #6      C9 #12     C8        1   1   1   1     0      59.526     0.584   0.103   0.681   0.332
 C2   C3 #6      C9 #12     H16       1   1   1   5     0     -61.786    -0.018   0.639  -0.630   0.264
 C2   C3 #6      C9 #12     H17       1   1   1   5     0    -179.208     0.000   0.639  -0.630   0.264
 C3   C2 #5      C1 #4      C6        1   1   1   1     0     -60.456     0.592   0.103   0.681   0.332
 C3   C2 #5      C1 #4      C7        1   1   1   1     0      59.889     0.587   0.103   0.681   0.332
 C3   C4 #7      C5 #8      C6        1   1   1   1     0      59.909     0.587   0.103   0.681   0.332
 C3   C4 #7      C5 #8      C10       1   1   1   1     0     -59.535     0.584   0.103   0.681   0.332
 C3   C4 #7      C5 #8      H10       1   1   1   5     0    -179.832     0.000   0.639  -0.630   0.264
 C3   C9 #12     C8 #11     C7        1   1   1   1     0     -60.226     0.590   0.103   0.681   0.332
 C3   C9 #12     C8 #11     C10       1   1   1   1     0      59.303     0.581   0.103   0.681   0.332
 C3   C9 #12     C8 #11     H15       1   1   1   5     0     179.544     0.000   0.639  -0.630   0.264
 C4   C3 #6      C2 #5      H4        1   1   1   5     0     -62.004    -0.021   0.639  -0.630   0.264
 C4   C3 #6      C2 #5      H5        1   1   1   5     0    -177.863     0.000   0.639  -0.630   0.264
 C4   C3 #6      C9 #12     C8        1   1   1   1     0     -59.796     0.586   0.103   0.681   0.332
 C4   C3 #6      C9 #12     H16       1   1   1   5     0     178.892     0.000   0.639  -0.630   0.264
 C4   C3 #6      C9 #12     H17       1   1   1   5     0      61.469    -0.014   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H11       1   1   1   5     0      61.253    -0.011   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H12       1   1   1   5     0     177.011     0.000   0.639  -0.630   0.264
 C4   C5 #8      C10 #13    C8        1   1   1   1     0      59.345     0.582   0.103   0.681   0.332
 C4   C5 #8      C10 #13    H18       1   1   1   5     0     -61.894    -0.020   0.639  -0.630   0.264
 C4   C5 #8      C10 #13    H19       1   1   1   5     0    -179.237     0.000   0.639  -0.630   0.264
 C5   C4 #7      C3 #6      C9        1   1   1   1     0      59.851     0.587   0.103   0.681   0.332
 C5   C4 #7      C3 #6      H7        1   1   1   5     0    -179.744     0.000   0.639  -0.630   0.264
 C5   C6 #9      C1 #4      C7        1   1   1   1     0     -58.640     0.575   0.103   0.681   0.332
 C5   C10 #13    C8 #11     C7        1   1   1   1     0      60.394     0.592   0.103   0.681   0.332
 C5   C10 #13    C8 #11     C9        1   1   1   1     0     -59.170     0.580   0.103   0.681   0.332
 C5   C10 #13    C8 #11     H15       1   1   1   5     0    -179.391     0.000   0.639  -0.630   0.264
 C6   C1 #4      C2 #5      H4        1   1   1   5     0      60.683    -0.003   0.639  -0.630   0.264
 C6   C1 #4      C2 #5      H5        1   1   1   5     0     178.942     0.000   0.639  -0.630   0.264
 C6   C1 #4      C7 #10     C8        1   1   1   1     0      58.686     0.576   0.103   0.681   0.332
 C6   C1 #4      C7 #10     H13       1   1   1   5     0     179.595     0.000   0.639  -0.630   0.264
 C6   C1 #4      C7 #10     H14       1   1   1   5     0     -61.411    -0.013   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      H8        1   1   1   5     0    -178.817     0.000   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      H9        1   1   1   5     0     -61.356    -0.012   0.639  -0.630   0.264
 C6   C5 #8      C10 #13    C8        1   1   1   1     0     -60.162     0.590   0.103   0.681   0.332
 C6   C5 #8      C10 #13    H18       1   1   1   5     0     178.599     0.000   0.639  -0.630   0.264
 C6   C5 #8      C10 #13    H19       1   1   1   5     0      61.256    -0.011   0.639  -0.630   0.264
 C7   C1 #4      C2 #5      H4        1   1   1   5     0    -178.972     0.000   0.639  -0.630   0.264
 C7   C1 #4      C2 #5      H5        1   1   1   5     0     -60.713    -0.003   0.639  -0.630   0.264
 C7   C1 #4      C6 #9      H11       1   1   1   5     0    -179.887     0.000   0.639  -0.630   0.264
 C7   C1 #4      C6 #9      H12       1   1   1   5     0      61.259    -0.011   0.639  -0.630   0.264
 C7   C8 #11     C9 #12     H16       1   1   1   5     0      61.101    -0.009   0.639  -0.630   0.264
 C7   C8 #11     C9 #12     H17       1   1   1   5     0     178.513     0.000   0.639  -0.630   0.264
 C7   C8 #11     C10 #13    H18       1   1   1   5     0    -178.368     0.000   0.639  -0.630   0.264
 C7   C8 #11     C10 #13    H19       1   1   1   5     0     -61.029    -0.008   0.639  -0.630   0.264
 C8   C9 #12     C3 #6      H7        1   1   1   5     0     179.806     0.000   0.639  -0.630   0.264
 C8   C10 #13    C5 #8      H10       1   1   1   5     0     179.614     0.000   0.639  -0.630   0.264
 C9   C3 #6      C2 #5      H4        1   1   1   5     0     178.561     0.000   0.639  -0.630   0.264
 C9   C3 #6      C2 #5      H5        1   1   1   5     0      62.701    -0.030   0.639  -0.630   0.264
 C9   C3 #6      C4 #7      H8        1   1   1   5     0     -61.424    -0.013   0.639  -0.630   0.264
 C9   C3 #6      C4 #7      H9        1   1   1   5     0    -178.892     0.000   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H13       1   1   1   5     0     -61.591    -0.015   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H14       1   1   1   5     0    -177.373     0.000   0.639  -0.630   0.264
 C9   C8 #11     C10 #13    H18       1   1   1   5     0      62.068    -0.022   0.639  -0.630   0.264
 C9   C8 #11     C10 #13    H19       1   1   1   5     0     179.408     0.000   0.639  -0.630   0.264
 C10  C5 #8      C4 #7      H8        1   1   1   5     0      61.739    -0.017   0.639  -0.630   0.264
 C10  C5 #8      C4 #7      H9        1   1   1   5     0     179.200     0.000   0.639  -0.630   0.264
 C10  C5 #8      C6 #9      H11       1   1   1   5     0    -179.279     0.000   0.639  -0.630   0.264
 C10  C5 #8      C6 #9      H12       1   1   1   5     0     -63.520    -0.041   0.639  -0.630   0.264
 C10  C8 #11     C7 #10     H13       1   1   1   5     0     178.955     0.000   0.639  -0.630   0.264
 C10  C8 #11     C7 #10     H14       1   1   1   5     0      63.173    -0.036   0.639  -0.630   0.264
 C10  C8 #11     C9 #12     H16       1   1   1   5     0    -179.370     0.000   0.639  -0.630   0.264
 C10  C8 #11     C9 #12     H17       1   1   1   5     0     -61.959    -0.020   0.639  -0.630   0.264
 H4   C2 #5      C3 #6      H7        5   1   1   5     0      58.290    -0.786   0.284  -1.386   0.314
 H5   C2 #5      C3 #6      H7        5   1   1   5     0     -57.570    -0.768   0.284  -1.386   0.314
 H7   C3 #6      C4 #7      H8        5   1   1   5     0      58.981    -0.803   0.284  -1.386   0.314
 H7   C3 #6      C4 #7      H9        5   1   1   5     0     -58.487    -0.791   0.284  -1.386   0.314
 H7   C3 #6      C9 #12     H16       5   1   1   5     0      58.494    -0.791   0.284  -1.386   0.314
 H7   C3 #6      C9 #12     H17       5   1   1   5     0     -58.929    -0.801   0.284  -1.386   0.314
 H8   C4 #7      C5 #8      H10       5   1   1   5     0     -58.558    -0.792   0.284  -1.386   0.314
 H9   C4 #7      C5 #8      H10       5   1   1   5     0      58.903    -0.801   0.284  -1.386   0.314
 H10  C5 #8      C6 #9      H11       5   1   1   5     0     -59.017    -0.803   0.284  -1.386   0.314
 H10  C5 #8      C6 #9      H12       5   1   1   5     0      56.741    -0.747   0.284  -1.386   0.314
 H10  C5 #8      C10 #13    H18       5   1   1   5     0      58.375    -0.788   0.284  -1.386   0.314
 H10  C5 #8      C10 #13    H19       5   1   1   5     0     -58.968    -0.802   0.284  -1.386   0.314
 H13  C7 #10     C8 #11     H15       5   1   1   5     0      58.680    -0.795   0.284  -1.386   0.314
 H14  C7 #10     C8 #11     H15       5   1   1   5     0     -57.102    -0.756   0.284  -1.386   0.314
 H15  C8 #11     C9 #12     H16       5   1   1   5     0     -59.129    -0.806   0.284  -1.386   0.314
 H15  C8 #11     C9 #12     H17       5   1   1   5     0      58.283    -0.786   0.284  -1.386   0.314
 H15  C8 #11     C10 #13    H18       5   1   1   5     0     -58.153    -0.782   0.284  -1.386   0.314
 H15  C8 #11     C10 #13    H19       5   1   1   5     0      59.186    -0.807   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.5085


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    27.062    27.056    65.910   -38.853     0.000     0.006

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      S2 #2       4.456   -0.116    0.097   -0.213    0.000  4.393  0.117 
 C2 #5      O1 #3       3.020    0.448    1.056   -0.608    0.000  3.795  0.069 
 C3 #6      S1 #1       4.150   -0.128    0.140   -0.269    0.000  4.180  0.128 
 C4 #7      S1 #1       4.641   -0.096    0.033   -0.129    0.000  4.180  0.128 
 C4 #7      C1 #4       2.960    1.026    1.887   -0.861    0.000  3.938  0.068 
 C5 #8      S1 #1       4.188   -0.128    0.125   -0.253    0.000  4.180  0.128 
 C5 #8      S2 #2       4.824   -0.092    0.035   -0.126    0.000  4.393  0.117 
 C5 #8      C2 #5       2.941    1.115    2.012   -0.897    0.000  3.938  0.068 
 C6 #9      S2 #2       3.422    1.068    2.249   -1.181    0.000  4.393  0.117 
 C6 #9      O1 #3       3.988   -0.063    0.036   -0.100    0.000  3.795  0.069 
 C6 #9      C3 #6       2.950    1.071    1.950   -0.879    0.000  3.938  0.068 
 C7 #10     S2 #2       3.452    0.934    2.051   -1.117    0.000  4.393  0.117 
 C7 #10     O1 #3       3.093    0.293    0.814   -0.522    0.000  3.795  0.069 
 C7 #10     C3 #6       2.959    1.031    1.894   -0.863    0.000  3.938  0.068 
 C7 #10     C4 #7       3.564   -0.024    0.236   -0.260    0.000  3.938  0.068 
 C7 #10     C5 #8       2.966    0.998    1.847   -0.850    0.000  3.938  0.068 
 C8 #11     S1 #1       4.203   -0.128    0.119   -0.247    0.000  4.180  0.128 
 C8 #11     S2 #2       4.845   -0.090    0.033   -0.123    0.000  4.393  0.117 
 C8 #11     C2 #5       2.945    1.097    1.986   -0.890    0.000  3.938  0.068 
 C8 #11     C4 #7       2.951    1.067    1.945   -0.878    0.000  3.938  0.068 
 C8 #11     C6 #9       2.961    1.019    1.877   -0.858    0.000  3.938  0.068 
 C9 #12     S1 #1       4.651   -0.095    0.032   -0.127    0.000  4.180  0.128 
 C9 #12     C1 #4       2.952    1.062    1.938   -0.876    0.000  3.938  0.068 
 C9 #12     C5 #8       2.948    1.080    1.964   -0.883    0.000  3.938  0.068 
 C9 #12     C6 #9       3.555   -0.021    0.243   -0.264    0.000  3.938  0.068 
 C10 #13    S1 #1       4.679   -0.093    0.029   -0.122    0.000  4.180  0.128 
 C10 #13    S2 #2       5.046   -0.075    0.019   -0.094    0.000  4.393  0.117 
 C10 #13    C1 #4       2.936    1.141    2.049   -0.907    0.000  3.938  0.068 
 C10 #13    C2 #5       3.538   -0.015    0.257   -0.272    0.000  3.938  0.068 
 C10 #13    C3 #6       2.944    1.101    1.993   -0.891    0.000  3.938  0.068 
 H4 #14     S1 #1       2.896    0.865    1.505   -0.640    0.000  3.929  0.044 
 H4 #14     O1 #3       3.354   -0.034    0.036   -0.071    0.000  3.368  0.034 
 H4 #14     C4 #7       2.751    0.338    0.659   -0.320    0.000  3.599  0.028 
 H4 #14     C5 #8       3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H4 #14     C6 #9       2.756    0.329    0.645   -0.316    0.000  3.599  0.028 
 H4 #14     C7 #10      3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H4 #14     C9 #12      3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H5 #15     S1 #1       2.924    0.767    1.369   -0.603    0.000  3.929  0.044 
 H5 #15     O1 #3       2.624    0.313    0.661   -0.347    0.000  3.368  0.034 
 H5 #15     C4 #7       3.457   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H5 #15     C6 #9       3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H5 #15     C7 #10      2.775    0.298    0.600   -0.303    0.000  3.599  0.028 
 H5 #15     C8 #11      3.341   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H5 #15     C9 #12      2.747    0.345    0.669   -0.323    0.000  3.599  0.028 
 H7 #16     C1 #4       3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #16     C5 #8       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H7 #16     C8 #11      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H7 #16     H4 #14      2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H7 #16     H5 #15      2.472    0.058    0.200   -0.142    0.000  2.970  0.022 
 H8 #17     C2 #5       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H8 #17     C6 #9       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H8 #17     C8 #11      3.341   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H8 #17     C9 #12      2.756    0.328    0.644   -0.316    0.000  3.599  0.028 
 H8 #17     C10 #13     2.759    0.325    0.639   -0.315    0.000  3.599  0.028 
 H8 #17     H7 #16      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H9 #18     C1 #4       3.357   -0.021    0.068   -0.088    0.000  3.599  0.028 
 H9 #18     C2 #5       2.757    0.327    0.642   -0.315    0.000  3.599  0.028 
 H9 #18     C6 #9       2.758    0.326    0.642   -0.315    0.000  3.599  0.028 
 H9 #18     C9 #12      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H9 #18     C10 #13     3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H9 #18     H4 #14      2.545    0.026    0.144   -0.118    0.000  2.970  0.022 
 H9 #18     H7 #16      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H10 #19    C1 #4       3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H10 #19    C3 #6       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H10 #19    C8 #11      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H10 #19    H8 #17      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H10 #19    H9 #18      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H11 #20    S1 #1       2.955    0.667    1.230   -0.563    0.000  3.929  0.044 
 H11 #20    S2 #2       3.754   -0.008    0.143   -0.151    0.000  4.182  0.037 
 H11 #20    C2 #5       2.755    0.331    0.648   -0.317    0.000  3.599  0.028 
 H11 #20    C3 #6       3.337   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H11 #20    C4 #7       2.753    0.335    0.654   -0.319    0.000  3.599  0.028 
 H11 #20    C7 #10      3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H11 #20    C10 #13     3.468   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #20    H4 #14      2.550    0.024    0.140   -0.116    0.000  2.970  0.022 
 H11 #20    H9 #18      2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 H11 #20    H10 #19     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H12 #21    S1 #1       3.039    0.451    0.922   -0.470    0.000  3.929  0.044 
 H12 #21    S2 #2       2.939    1.267    1.997   -0.730    0.000  4.182  0.037 
 H12 #21    C2 #5       3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H12 #21    C4 #7       3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H12 #21    C7 #10      2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H12 #21    C8 #11      3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H12 #21    C10 #13     2.748    0.343    0.666   -0.322    0.000  3.599  0.028 
 H12 #21    H10 #19     2.457    0.067    0.215   -0.148    0.000  2.970  0.022 
 H13 #22    S1 #1       3.005    0.532    1.039   -0.506    0.000  3.929  0.044 
 H13 #22    S2 #2       3.807   -0.017    0.121   -0.138    0.000  4.182  0.037 
 H13 #22    O1 #3       2.707    0.189    0.474   -0.285    0.000  3.368  0.034 
 H13 #22    C2 #5       2.773    0.301    0.605   -0.304    0.000  3.599  0.028 
 H13 #22    C3 #6       3.349   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H13 #22    C6 #9       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H13 #22    C9 #12      2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H13 #22    C10 #13     3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H13 #22    H5 #15      2.581    0.014    0.122   -0.107    0.000  2.970  0.022 
 H14 #23    S1 #1       3.062    0.405    0.853   -0.449    0.000  3.929  0.044 
 H14 #23    S2 #2       2.973    1.117    1.796   -0.679    0.000  4.182  0.037 
 H14 #23    O1 #3       3.486   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H14 #23    C2 #5       3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H14 #23    C5 #8       3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H14 #23    C6 #9       2.814    0.242    0.518   -0.277    0.000  3.599  0.028 
 H14 #23    C9 #12      3.457   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H14 #23    C10 #13     2.752    0.336    0.656   -0.320    0.000  3.599  0.028 
 H14 #23    H12 #21     2.651   -0.002    0.089   -0.091    0.000  2.970  0.022 
 H15 #24    C1 #4       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H15 #24    C3 #6       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H15 #24    C5 #8       3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H15 #24    H13 #22     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H15 #24    H14 #23     2.464    0.063    0.209   -0.145    0.000  2.970  0.022 
 H16 #25    C1 #4       3.345   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H16 #25    C2 #5       2.757    0.328    0.643   -0.316    0.000  3.599  0.028 
 H16 #25    C4 #7       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H16 #25    C7 #10      2.757    0.327    0.642   -0.315    0.000  3.599  0.028 
 H16 #25    C10 #13     3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H16 #25    H5 #15      2.540    0.027    0.147   -0.119    0.000  2.970  0.022 
 H16 #25    H7 #16      2.495    0.047    0.180   -0.134    0.000  2.970  0.022 
 H16 #25    H13 #22     2.542    0.027    0.146   -0.119    0.000  2.970  0.022 
 H16 #25    H15 #24     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H17 #26    C2 #5       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H17 #26    C4 #7       2.756    0.329    0.645   -0.316    0.000  3.599  0.028 
 H17 #26    C5 #8       3.340   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H17 #26    C7 #10      3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H17 #26    C10 #13     2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H17 #26    H7 #16      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H17 #26    H8 #17      2.550    0.024    0.141   -0.116    0.000  2.970  0.022 
 H17 #26    H15 #24     2.493    0.048    0.183   -0.135    0.000  2.970  0.022 
 H18 #27    C3 #6       3.339   -0.020    0.072   -0.092    0.000  3.599  0.028 
 H18 #27    C4 #7       2.759    0.325    0.639   -0.315    0.000  3.599  0.028 
 H18 #27    C6 #9       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H18 #27    C7 #10      3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H18 #27    C9 #12      2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H18 #27    H8 #17      2.554    0.023    0.138   -0.115    0.000  2.970  0.022 
 H18 #27    H10 #19     2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H18 #27    H15 #24     2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H18 #27    H17 #26     2.556    0.022    0.137   -0.115    0.000  2.970  0.022 
 H19 #28    C1 #4       3.319   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H19 #28    C4 #7       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H19 #28    C6 #9       2.757    0.328    0.643   -0.316    0.000  3.599  0.028 
 H19 #28    C7 #10      2.757    0.327    0.643   -0.316    0.000  3.599  0.028 
 H19 #28    C9 #12      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H19 #28    H10 #19     2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H19 #28    H12 #21     2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H19 #28    H14 #23     2.541    0.027    0.147   -0.119    0.000  2.970  0.022 
 H19 #28    H15 #24     2.500    0.044    0.176   -0.132    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115561

 
 
 New Structure Name/Conformational Index: JAMREU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        56    N2 #2        56    C1 #3        57    N3 #4        56
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11        3    O1 #12        7
 O2 #13        6    C9 #14       37    C10 #15      37    C11 #16      37
 C12 #17      37    C13 #18      37    C14 #19      37    C15 #20       1
 C16 #21       3    O3 #22        7    O4 #23        6    C17 #24       1
 C18 #25       3    O5 #26        7    N4 #27       10    C19 #28       1
 C20 #29       1    H1 #30       36    H2 #31       36    H3 #32       36
 H4 #33       36    H5 #34       36    H6 #35        5    H7 #36        5
 H8 #37        5    H9 #38        5    H10 #39       5    H11 #40       5
 H12 #41       5    H13 #42       5    H14 #43       5    H15 #44       5
 H16 #45       5    H17 #46       5    H18 #47       5    H19 #48       5
 H20 #49       5    H21 #50       5    H22 #51       5    H23 #52       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NGD+   N2 #2       NGD+   C1 #3       CGD+   N3 #4       NGD+
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      COO    O1 #12      O=CO
 O2 #13      OC=O   C9 #14      CB     C10 #15     CB     C11 #16     CB  
 C12 #17     CB     C13 #18     CB     C14 #19     CB     C15 #20     CR  
 C16 #21     COO    O3 #22      O=CO   O4 #23      OC=O   C17 #24     CR  
 C18 #25     C=ON   O5 #26      O=CN   N4 #27      NC=O   C19 #28     CR  
 C20 #29     CR     H1 #30      HGD+   H2 #31      HGD+   H3 #32      HGD+
 H4 #33      HGD+   H5 #34      HGD+   H6 #35      HC     H7 #36      HC  
 H8 #37      HC     H9 #38      HC     H10 #39     HC     H11 #40     HC  
 H12 #41     HC     H13 #42     HC     H14 #43     HC     H15 #44     HC  
 H16 #45     HC     H17 #46     HC     H18 #47     HC     H19 #48     HC  
 H20 #49     HC     H21 #50     HC     H22 #51     HC     H23 #52     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.967    N2 #2     -0.967    C1 #3      1.200    N3 #4     -0.828
 C2 #5      0.311    C3 #6     -0.150    C4 #7     -0.150    C5 #8      0.086
 C6 #9     -0.150    C7 #10    -0.150    C8 #11     0.634    O1 #12    -0.570
 O2 #13    -0.232    C9 #14     0.083    C10 #15   -0.150    C11 #16   -0.150
 C12 #17   -0.143    C13 #18   -0.150    C14 #19   -0.150    C15 #20    0.204
 C16 #21    0.659    O3 #22    -0.570    O4 #23    -0.430    C17 #24    0.341
 C18 #25    0.569    O5 #26    -0.570    N4 #27    -0.660    C19 #28    0.300
 C20 #29    0.300    H1 #30     0.450    H2 #31     0.450    H3 #32     0.450
 H4 #33     0.450    H5 #34     0.450    H6 #35     0.150    H7 #36     0.150
 H8 #37     0.150    H9 #38     0.150    H10 #39    0.150    H11 #40    0.150
 H12 #41    0.150    H13 #42    0.150    H14 #43    0.000    H15 #44    0.000
 H16 #45    0.000    H17 #46    0.000    H18 #47    0.000    H19 #48    0.000
 H20 #49    0.000    H21 #50    0.000    H22 #51    0.000    H23 #52    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.333    N2 #2      0.333    C1 #3      0.000    N3 #4      0.333
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    O1 #12     0.000
 O2 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    C13 #18    0.000    C14 #19    0.000    C15 #20    0.000
 C16 #21    0.000    O3 #22     0.000    O4 #23     0.000    C17 #24    0.000
 C18 #25    0.000    O5 #26     0.000    N4 #27     0.000    C19 #28    0.000
 C20 #29    0.000    H1 #30     0.000    H2 #31     0.000    H3 #32     0.000
 H4 #33     0.000    H5 #34     0.000    H6 #35     0.000    H7 #36     0.000
 H8 #37     0.000    H9 #38     0.000    H10 #39    0.000    H11 #40    0.000
 H12 #41    0.000    H13 #42    0.000    H14 #43    0.000    H15 #44    0.000
 H16 #45    0.000    H17 #46    0.000    H18 #47    0.000    H19 #48    0.000
 H20 #49    0.000    H21 #50    0.000    H22 #51    0.000    H23 #52    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -90.81299
 
 Bond Stretching          7.24514
 Angle Bending           16.81979
 Out-of-Plane Bending    -0.01583
 Stretch-Bend             0.43872
 Bond Torsion
     Rotatable Bonds      8.77410
     Ring Bonds           0.30643
     Total Torsion        9.08053
 Nonbonded
     vdW Repulsion      112.94537
     vdW Attraction     -57.62072
     Net vdW             55.32465
 Electrostatic         -179.70598
 
     RMS gradient =  2.35E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3         56   57     0      1.339    1.383   -0.044     0.635     4.137
 N1 #1      H1 #30        56   36     0      1.013    1.017   -0.004     0.009     6.490
 N1 #1      H2 #31        56   36     0      1.012    1.017   -0.005     0.012     6.490
 N2 #2      C1 #3         56   57     0      1.336    1.383   -0.047     0.713     4.137
 N2 #2      H3 #32        56   36     0      1.011    1.017   -0.006     0.015     6.490
 N2 #2      H4 #33        56   36     0      1.013    1.017   -0.004     0.009     6.490
 C1 #3      N3 #4         57   56     0      1.345    1.383   -0.038     0.468     4.137
 N3 #4      C2 #5         56   37     0      1.422    1.414    0.008     0.022     5.055
 N3 #4      H5 #34        56   36     0      1.014    1.017   -0.003     0.004     6.490
 C2 #5      C3 #6         37   37     0      1.396    1.374    0.022     0.192     5.573
 C2 #5      C7 #10        37   37     0      1.397    1.374    0.023     0.196     5.573
 C3 #6      C4 #7         37   37     0      1.399    1.374    0.025     0.247     5.573
 C3 #6      H6 #35        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #7      C5 #8         37   37     0      1.401    1.374    0.027     0.274     5.573
 C4 #7      H7 #36        37    5     0      1.091    1.084    0.007     0.017     5.306
 C5 #8      C6 #9         37   37     0      1.401    1.374    0.027     0.282     5.573
 C5 #8      C8 #11        37    3     1      1.491    1.457    0.034     0.355     4.488
 C6 #9      C7 #10        37   37     0      1.402    1.374    0.028     0.305     5.573
 C6 #9      H8 #37        37    5     0      1.089    1.084    0.005     0.011     5.306
 C7 #10     H9 #38        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #11     O1 #12         3    7     0      1.221    1.222   -0.001     0.002    12.950
 C8 #11     O2 #13         3    6     0      1.380    1.355    0.025     0.256     5.801
 O2 #13     C9 #14         6   37     0      1.401    1.376    0.025     0.239     5.614
 C9 #14     C10 #15       37   37     0      1.392    1.374    0.018     0.130     5.573
 C9 #14     C14 #19       37   37     0      1.394    1.374    0.020     0.147     5.573
 C10 #15    C11 #16       37   37     0      1.395    1.374    0.021     0.163     5.573
 C10 #15    H10 #39       37    5     0      1.085    1.084    0.001     0.001     5.306
 C11 #16    C12 #17       37   37     0      1.405    1.374    0.031     0.354     5.573
 C11 #16    H11 #40       37    5     0      1.090    1.084    0.006     0.012     5.306
 C12 #17    C13 #18       37   37     0      1.403    1.374    0.029     0.315     5.573
 C12 #17    C15 #20       37    1     0      1.511    1.486    0.025     0.213     4.957
 C13 #18    C14 #19       37   37     0      1.396    1.374    0.022     0.183     5.573
 C13 #18    H12 #41       37    5     0      1.088    1.084    0.004     0.005     5.306
 C14 #19    H13 #42       37    5     0      1.085    1.084    0.001     0.001     5.306
 C15 #20    C16 #21        1    3     0      1.513    1.492    0.021     0.130     4.190
 C15 #20    H14 #43        1    5     0      1.096    1.093    0.003     0.003     4.766
 C15 #20    H15 #44        1    5     0      1.097    1.093    0.004     0.006     4.766
 C16 #21    O3 #22         3    7     0      1.224    1.222    0.002     0.004    12.950
 C16 #21    O4 #23         3    6     0      1.366    1.355    0.011     0.049     5.801
 O4 #23     C17 #24        6    1     0      1.429    1.418    0.011     0.045     5.047
 C17 #24    C18 #25        1    3     0      1.538    1.492    0.046     0.584     4.190
 C17 #24    H16 #45        1    5     0      1.095    1.093    0.002     0.002     4.766
 C17 #24    H17 #46        1    5     0      1.095    1.093    0.002     0.001     4.766
 C18 #25    O5 #26         3    7     0      1.235    1.222    0.013     0.145    12.950
 C18 #25    N4 #27         3   10     0      1.395    1.369    0.026     0.270     5.829
 N4 #27     C19 #28       10    1     0      1.455    1.436    0.019     0.112     4.664
 N4 #27     C20 #29       10    1     0      1.454    1.436    0.018     0.103     4.664
 C19 #28    H18 #47        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C19 #28    H19 #48        1    5     0      1.094    1.093    0.001     0.000     4.766
 C19 #28    H20 #49        1    5     0      1.094    1.093    0.001     0.000     4.766
 C20 #29    H21 #50        1    5     0      1.094    1.093    0.001     0.000     4.766
 C20 #29    H22 #51        1    5     0      1.093    1.093    0.000     0.000     4.766
 C20 #29    H23 #52        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     7.2451


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1    57   56   36    0     121.482    120.649      0.833      0.010      0.646
 C1   N1 #1      H2    57   56   36    0     121.594    120.649      0.945      0.013      0.646
 H1   N1 #1      H2    36   56   36    0     116.838    117.534     -0.696      0.005      0.450
 C1   N2 #2      H3    57   56   36    0     121.931    120.649      1.282      0.023      0.646
 C1   N2 #2      H4    57   56   36    0     120.586    120.649     -0.063      0.000      0.646
 H3   N2 #2      H4    36   56   36    0     116.983    117.534     -0.551      0.003      0.450
 N1   C1 #3      N2    56   57   56    0     118.010    120.010     -2.000      0.119      1.342
 N1   C1 #3      N3    56   57   56    0     118.709    120.010     -1.301      0.050      1.342
 N2   C1 #3      N3    56   57   56    0     123.231    120.010      3.221      0.298      1.342
 C1   N3 #4      C2    57   56   37    0     126.502    115.912     10.590      2.409      1.058
 C1   N3 #4      H5    57   56   36    0     116.723    120.649     -3.926      0.224      0.646
 C2   N3 #4      H5    37   56   36    0     116.715    120.000     -3.285      0.146      0.602
 N3   C2 #5      C3    56   37   37    0     117.305    117.801     -0.496      0.006      1.020
 N3   C2 #5      C7    56   37   37    0     123.407    117.801      5.606      0.675      1.020
 C3   C2 #5      C7    37   37   37    0     119.188    119.977     -0.789      0.009      0.669
 C2   C3 #6      C4    37   37   37    0     120.493    119.977      0.516      0.004      0.669
 C2   C3 #6      H6    37   37    5    0     121.079    120.571      0.508      0.003      0.563
 C4   C3 #6      H6    37   37    5    0     118.421    120.571     -2.150      0.058      0.563
 C3   C4 #7      C5    37   37   37    0     120.523    119.977      0.546      0.004      0.669
 C3   C4 #7      H7    37   37    5    0     119.428    120.571     -1.143      0.016      0.563
 C5   C4 #7      H7    37   37    5    0     120.049    120.571     -0.522      0.003      0.563
 C4   C5 #8      C6    37   37   37    0     118.885    119.977     -1.092      0.018      0.669
 C4   C5 #8      C8    37   37    3    1     118.075    114.475      3.600      0.221      0.798
 C6   C5 #8      C8    37   37    3    1     123.037    114.475      8.562      1.206      0.798
 C5   C6 #9      C7    37   37   37    0     120.421    119.977      0.444      0.003      0.669
 C5   C6 #9      H8    37   37    5    0     120.808    120.571      0.237      0.001      0.563
 C7   C6 #9      H8    37   37    5    0     118.762    120.571     -1.809      0.041      0.563
 C2   C7 #10     C6    37   37   37    0     120.444    119.977      0.467      0.003      0.669
 C2   C7 #10     H9    37   37    5    0     121.830    120.571      1.259      0.019      0.563
 C6   C7 #10     H9    37   37    5    0     117.644    120.571     -2.927      0.108      0.563
 C5   C8 #11     O1    37    3    7    1     122.494    119.968      2.526      0.101      0.734
 C5   C8 #11     O2    37    3    6    1     109.466    102.881      6.585      0.733      0.808
 O1   C8 #11     O2     7    3    6    0     128.040    124.425      3.615      0.323      1.155
 C8   O2 #13     C9     3    6   37    0     116.124     95.300     20.824      4.988      0.614
 O2   C9 #14     C10    6   37   37    0     117.268    116.495      0.773      0.013      0.968
 O2   C9 #14     C14    6   37   37    0     121.447    116.495      4.952      0.502      0.968
 C10  C9 #14     C14   37   37   37    0     121.113    119.977      1.136      0.019      0.669
 C9   C10 #15    C11   37   37   37    0     119.365    119.977     -0.612      0.006      0.669
 C9   C10 #15    H10   37   37    5    0     120.777    120.571      0.206      0.001      0.563
 C11  C10 #15    H10   37   37    5    0     119.858    120.571     -0.713      0.006      0.563
 C10  C11 #16    C12   37   37   37    0     120.450    119.977      0.473      0.003      0.669
 C10  C11 #16    H11   37   37    5    0     119.280    120.571     -1.291      0.021      0.563
 C12  C11 #16    H11   37   37    5    0     120.266    120.571     -0.305      0.001      0.563
 C11  C12 #17    C13   37   37   37    0     119.278    119.977     -0.699      0.007      0.669
 C11  C12 #17    C15   37   37    1    0     119.971    120.419     -0.448      0.004      0.803
 C13  C12 #17    C15   37   37    1    0     120.749    120.419      0.330      0.002      0.803
 C12  C13 #18    C14   37   37   37    0     120.418    119.977      0.441      0.003      0.669
 C12  C13 #18    H12   37   37    5    0     120.479    120.571     -0.092      0.000      0.563
 C14  C13 #18    H12   37   37    5    0     119.102    120.571     -1.469      0.027      0.563
 C9   C14 #19    C13   37   37   37    0     119.352    119.977     -0.625      0.006      0.669
 C9   C14 #19    H13   37   37    5    0     120.921    120.571      0.350      0.002      0.563
 C13  C14 #19    H13   37   37    5    0     119.726    120.571     -0.845      0.009      0.563
 C12  C15 #20    C16   37    1    3    0     113.579    109.833      3.746      0.303      1.011
 C12  C15 #20    H14   37    1    5    0     110.783    109.491      1.292      0.023      0.627
 C12  C15 #20    H15   37    1    5    0     107.873    109.491     -1.618      0.036      0.627
 C16  C15 #20    H14    3    1    5    0     107.807    108.385     -0.578      0.005      0.650
 C16  C15 #20    H15    3    1    5    0     109.262    108.385      0.877      0.011      0.650
 H14  C15 #20    H15    5    1    5    0     107.357    108.836     -1.479      0.025      0.516
 C15  C16 #21    O3     1    3    7    0     126.009    124.410      1.599      0.052      0.938
 C15  C16 #21    O4     1    3    6    0     109.447    109.716     -0.269      0.002      1.043
 O3   C16 #21    O4     7    3    6    0     124.516    124.425      0.091      0.000      1.155
 C16  O4 #23     C17    3    6    1    0     113.835    108.055      5.780      0.649      0.923
 O4   C17 #24    C18    6    1    3    0     112.364    104.112      8.252      0.743      0.528
 O4   C17 #24    H16    6    1    5    0     110.071    108.577      1.494      0.038      0.781
 O4   C17 #24    H17    6    1    5    0     106.816    108.577     -1.761      0.054      0.781
 C18  C17 #24    H16    3    1    5    0     111.067    108.385      2.682      0.101      0.650
 C18  C17 #24    H17    3    1    5    0     107.914    108.385     -0.471      0.003      0.650
 H16  C17 #24    H17    5    1    5    0     108.418    108.836     -0.418      0.002      0.516
 C17  C18 #25    O5     1    3    7    0     120.677    124.410     -3.733      0.294      0.938
 C17  C18 #25    N4     1    3   10    0     117.154    112.735      4.419      0.408      0.984
 O5   C18 #25    N4     7    3   10    0     122.157    127.152     -4.995      0.513      0.907
 C18  N4 #27     C19    3   10    1    0     123.675    119.600      4.075      0.290      0.821
 C18  N4 #27     C20    3   10    1    0     118.136    119.600     -1.464      0.039      0.821
 C19  N4 #27     C20    1   10    1    0     116.075    117.909     -1.834      0.083      1.117
 N4   C19 #28    H18   10    1    5    0     111.590    107.646      3.944      0.245      0.740
 N4   C19 #28    H19   10    1    5    0     109.491    107.646      1.845      0.054      0.740
 N4   C19 #28    H20   10    1    5    0     108.559    107.646      0.913      0.013      0.740
 H18  C19 #28    H19    5    1    5    0     108.219    108.836     -0.617      0.004      0.516
 H18  C19 #28    H20    5    1    5    0     109.244    108.836      0.408      0.002      0.516
 H19  C19 #28    H20    5    1    5    0     109.724    108.836      0.888      0.009      0.516
 N4   C20 #29    H21   10    1    5    0     109.212    107.646      1.566      0.039      0.740
 N4   C20 #29    H22   10    1    5    0     111.884    107.646      4.238      0.283      0.740
 N4   C20 #29    H23   10    1    5    0     108.606    107.646      0.960      0.015      0.740
 H21  C20 #29    H22    5    1    5    0     108.551    108.836     -0.285      0.001      0.516
 H21  C20 #29    H23    5    1    5    0     109.654    108.836      0.818      0.008      0.516
 H22  C20 #29    H23    5    1    5    0     108.914    108.836      0.078      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.8198


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1    57   56   36    0     121.482      0.833     -0.044     -0.006      0.068
 H1   N1 #1      C1    36   56   57    0     121.482      0.833     -0.004     -0.001      0.108
 C1   N1 #1      H2    57   56   36    0     121.594      0.945     -0.044     -0.007      0.068
 H2   N1 #1      C1    36   56   57    0     121.594      0.945     -0.005     -0.001      0.108
 H1   N1 #1      H2    36   56   36    0     116.838     -0.696     -0.004      0.001      0.101
 H2   N1 #1      H1    36   56   36    0     116.838     -0.696     -0.005      0.001      0.101
 C1   N2 #2      H3    57   56   36    0     121.931      1.282     -0.047     -0.010      0.068
 H3   N2 #2      C1    36   56   57    0     121.931      1.282     -0.006     -0.002      0.108
 C1   N2 #2      H4    57   56   36    0     120.586     -0.063     -0.047      0.001      0.068
 H4   N2 #2      C1    36   56   57    0     120.586     -0.063     -0.004      0.000      0.108
 H3   N2 #2      H4    36   56   36    0     116.983     -0.551     -0.006      0.001      0.101
 H4   N2 #2      H3    36   56   36    0     116.983     -0.551     -0.004      0.001      0.101
 N1   C1 #3      N2    56   57   56    0     118.010     -2.000     -0.044      0.096      0.431
 N2   C1 #3      N1    56   57   56    0     118.010     -2.000     -0.047      0.101      0.431
 N1   C1 #3      N3    56   57   56    0     118.709     -1.301     -0.044      0.062      0.431
 N3   C1 #3      N1    56   57   56    0     118.709     -1.301     -0.038      0.054      0.431
 N2   C1 #3      N3    56   57   56    0     123.231      3.221     -0.047     -0.163      0.431
 N3   C1 #3      N2    56   57   56    0     123.231      3.221     -0.038     -0.133      0.431
 C1   N3 #4      C2    57   56   37    0     126.502     10.590     -0.038     -0.304      0.300
 C2   N3 #4      C1    37   56   57    0     126.502     10.590      0.008      0.063      0.300
 C1   N3 #4      H5    57   56   36    0     116.723     -3.926     -0.038      0.026      0.068
 H5   N3 #4      C1    36   56   57    0     116.723     -3.926     -0.003      0.003      0.108
 C2   N3 #4      H5    37   56   36    0     116.715     -3.285      0.008     -0.020      0.300
 H5   N3 #4      C2    36   56   37    0     116.715     -3.285     -0.003      0.002      0.100
 N3   C2 #5      C3    56   37   37    0     117.305     -0.496      0.008     -0.003      0.300
 C3   C2 #5      N3    37   37   56    0     117.305     -0.496      0.022     -0.008      0.300
 N3   C2 #5      C7    56   37   37    0     123.407      5.606      0.008      0.033      0.300
 C7   C2 #5      N3    37   37   56    0     123.407      5.606      0.023      0.095      0.300
 C3   C2 #5      C7    37   37   37    0     119.188     -0.789      0.022      0.018     -0.411
 C7   C2 #5      C3    37   37   37    0     119.188     -0.789      0.023      0.018     -0.411
 C2   C3 #6      C4    37   37   37    0     120.493      0.516      0.022     -0.012     -0.411
 C4   C3 #6      C2    37   37   37    0     120.493      0.516      0.025     -0.014     -0.411
 C2   C3 #6      H6    37   37    5    0     121.079      0.508      0.022      0.007      0.250
 H6   C3 #6      C2     5   37   37    0     121.079      0.508      0.003      0.001      0.279
 C4   C3 #6      H6    37   37    5    0     118.421     -2.150      0.025     -0.034      0.250
 H6   C3 #6      C4     5   37   37    0     118.421     -2.150      0.003     -0.005      0.279
 C3   C4 #7      C5    37   37   37    0     120.523      0.546      0.025     -0.014     -0.411
 C5   C4 #7      C3    37   37   37    0     120.523      0.546      0.027     -0.015     -0.411
 C3   C4 #7      H7    37   37    5    0     119.428     -1.143      0.025     -0.018      0.250
 H7   C4 #7      C3     5   37   37    0     119.428     -1.143      0.007     -0.005      0.279
 C5   C4 #7      H7    37   37    5    0     120.049     -0.522      0.027     -0.009      0.250
 H7   C4 #7      C5     5   37   37    0     120.049     -0.522      0.007     -0.002      0.279
 C4   C5 #8      C6    37   37   37    0     118.885     -1.092      0.027      0.030     -0.411
 C6   C5 #8      C4    37   37   37    0     118.885     -1.092      0.027      0.031     -0.411
 C4   C5 #8      C8    37   37    3    1     118.075      3.600      0.027      0.053      0.217
 C8   C5 #8      C4     3   37   37    1     118.075      3.600      0.034      0.055      0.179
 C6   C5 #8      C8    37   37    3    1     123.037      8.562      0.027      0.127      0.217
 C8   C5 #8      C6     3   37   37    1     123.037      8.562      0.034      0.132      0.179
 C5   C6 #9      C7    37   37   37    0     120.421      0.444      0.027     -0.012     -0.411
 C7   C6 #9      C5    37   37   37    0     120.421      0.444      0.028     -0.013     -0.411
 C5   C6 #9      H8    37   37    5    0     120.808      0.237      0.027      0.004      0.250
 H8   C6 #9      C5     5   37   37    0     120.808      0.237      0.005      0.001      0.279
 C7   C6 #9      H8    37   37    5    0     118.762     -1.809      0.028     -0.032      0.250
 H8   C6 #9      C7     5   37   37    0     118.762     -1.809      0.005     -0.007      0.279
 C2   C7 #10     C6    37   37   37    0     120.444      0.467      0.023     -0.011     -0.411
 C6   C7 #10     C2    37   37   37    0     120.444      0.467      0.028     -0.014     -0.411
 C2   C7 #10     H9    37   37    5    0     121.830      1.259      0.023      0.018      0.250
 H9   C7 #10     C2     5   37   37    0     121.830      1.259      0.002      0.002      0.279
 C6   C7 #10     H9    37   37    5    0     117.644     -2.927      0.028     -0.052      0.250
 H9   C7 #10     C6     5   37   37    0     117.644     -2.927      0.002     -0.004      0.279
 C5   C8 #11     O1    37    3    7    2     122.494      2.526      0.034      0.002      0.007
 O1   C8 #11     C5     7    3   37    2     122.494      2.526     -0.001     -0.007      0.707
 C5   C8 #11     O2    37    3    6    2     109.466      6.585      0.034      0.099      0.175
 O2   C8 #11     C5     6    3   37    2     109.466      6.585      0.025      0.147      0.350
 O1   C8 #11     O2     7    3    6    0     128.040      3.615     -0.001     -0.008      0.578
 O2   C8 #11     O1     6    3    7    0     128.040      3.615      0.025      0.114      0.494
 C8   O2 #13     C9     3    6   37    0     116.124     20.824      0.025     -0.299     -0.225
 C9   O2 #13     C8    37    6    3    0     116.124     20.824      0.025     -0.417     -0.320
 O2   C9 #14     C10    6   37   37    0     117.268      0.773      0.025      0.040      0.830
 C10  C9 #14     O2    37   37    6    0     117.268      0.773      0.018      0.012      0.339
 O2   C9 #14     C14    6   37   37    0     121.447      4.952      0.025      0.257      0.830
 C14  C9 #14     O2    37   37    6    0     121.447      4.952      0.020      0.082      0.339
 C10  C9 #14     C14   37   37   37    0     121.113      1.136      0.018     -0.022     -0.411
 C14  C9 #14     C10   37   37   37    0     121.113      1.136      0.020     -0.023     -0.411
 C9   C10 #15    C11   37   37   37    0     119.365     -0.612      0.018      0.012     -0.411
 C11  C10 #15    C9    37   37   37    0     119.365     -0.612      0.021      0.013     -0.411
 C9   C10 #15    H10   37   37    5    0     120.777      0.206      0.018      0.002      0.250
 H10  C10 #15    C9     5   37   37    0     120.777      0.206      0.001      0.000      0.279
 C11  C10 #15    H10   37   37    5    0     119.858     -0.713      0.021     -0.009      0.250
 H10  C10 #15    C11    5   37   37    0     119.858     -0.713      0.001     -0.001      0.279
 C10  C11 #16    C12   37   37   37    0     120.450      0.473      0.021     -0.010     -0.411
 C12  C11 #16    C10   37   37   37    0     120.450      0.473      0.031     -0.015     -0.411
 C10  C11 #16    H11   37   37    5    0     119.280     -1.291      0.021     -0.017      0.250
 H11  C11 #16    C10    5   37   37    0     119.280     -1.291      0.006     -0.005      0.279
 C12  C11 #16    H11   37   37    5    0     120.266     -0.305      0.031     -0.006      0.250
 H11  C11 #16    C12    5   37   37    0     120.266     -0.305      0.006     -0.001      0.279
 C11  C12 #17    C13   37   37   37    0     119.278     -0.699      0.031      0.022     -0.411
 C13  C12 #17    C11   37   37   37    0     119.278     -0.699      0.029      0.021     -0.411
 C11  C12 #17    C15   37   37    1    0     119.971     -0.448      0.031     -0.011      0.311
 C15  C12 #17    C11    1   37   37    0     119.971     -0.448      0.025     -0.014      0.485
 C13  C12 #17    C15   37   37    1    0     120.749      0.330      0.029      0.007      0.311
 C15  C12 #17    C13    1   37   37    0     120.749      0.330      0.025      0.010      0.485
 C12  C13 #18    C14   37   37   37    0     120.418      0.441      0.029     -0.013     -0.411
 C14  C13 #18    C12   37   37   37    0     120.418      0.441      0.022     -0.010     -0.411
 C12  C13 #18    H12   37   37    5    0     120.479     -0.092      0.029     -0.002      0.250
 H12  C13 #18    C12    5   37   37    0     120.479     -0.092      0.004      0.000      0.279
 C14  C13 #18    H12   37   37    5    0     119.102     -1.469      0.022     -0.020      0.250
 H12  C13 #18    C14    5   37   37    0     119.102     -1.469      0.004     -0.004      0.279
 C9   C14 #19    C13   37   37   37    0     119.352     -0.625      0.020      0.013     -0.411
 C13  C14 #19    C9    37   37   37    0     119.352     -0.625      0.022      0.014     -0.411
 C9   C14 #19    H13   37   37    5    0     120.921      0.350      0.020      0.004      0.250
 H13  C14 #19    C9     5   37   37    0     120.921      0.350      0.001      0.000      0.279
 C13  C14 #19    H13   37   37    5    0     119.726     -0.845      0.022     -0.012      0.250
 H13  C14 #19    C13    5   37   37    0     119.726     -0.845      0.001     -0.001      0.279
 C12  C15 #20    C16   37    1    3    0     113.579      3.746      0.025      0.071      0.300
 C16  C15 #20    C12    3    1   37    0     113.579      3.746      0.021      0.060      0.300
 C12  C15 #20    H14   37    1    5    0     110.783      1.292      0.025      0.023      0.287
 H14  C15 #20    C12    5    1   37    0     110.783      1.292      0.003      0.001      0.074
 C12  C15 #20    H15   37    1    5    0     107.873     -1.618      0.025     -0.029      0.287
 H15  C15 #20    C12    5    1   37    0     107.873     -1.618      0.004     -0.001      0.074
 C16  C15 #20    H14    3    1    5    0     107.807     -0.578      0.021     -0.005      0.157
 H14  C15 #20    C16    5    1    3    0     107.807     -0.578      0.003      0.000      0.115
 C16  C15 #20    H15    3    1    5    0     109.262      0.877      0.021      0.007      0.157
 H15  C15 #20    C16    5    1    3    0     109.262      0.877      0.004      0.001      0.115
 H14  C15 #20    H15    5    1    5    0     107.357     -1.479      0.003     -0.001      0.115
 H15  C15 #20    H14    5    1    5    0     107.357     -1.479      0.004     -0.002      0.115
 C15  C16 #21    O3     1    3    7    0     126.009      1.599      0.021      0.013      0.154
 O3   C16 #21    C15    7    3    1    0     126.009      1.599      0.002      0.007      0.856
 C15  C16 #21    O4     1    3    6    0     109.447     -0.269      0.021     -0.005      0.338
 O4   C16 #21    C15    6    3    1    0     109.447     -0.269      0.011     -0.005      0.732
 O3   C16 #21    O4     7    3    6    0     124.516      0.091      0.002      0.000      0.578
 O4   C16 #21    O3     6    3    7    0     124.516      0.091      0.011      0.001      0.494
 C16  O4 #23     C17    3    6    1    0     113.835      5.780      0.011      0.040      0.252
 C17  O4 #23     C16    1    6    3    0     113.835      5.780      0.011     -0.025     -0.153
 O4   C17 #24    C18    6    1    3    0     112.364      8.252      0.011      0.106      0.456
 C18  C17 #24    O4     3    1    6    0     112.364      8.252      0.046     -0.034     -0.036
 O4   C17 #24    H16    6    1    5    0     110.071      1.494      0.011      0.018      0.436
 H16  C17 #24    O4     5    1    6    0     110.071      1.494      0.002      0.000      0.013
 O4   C17 #24    H17    6    1    5    0     106.816     -1.761      0.011     -0.022      0.436
 H17  C17 #24    O4     5    1    6    0     106.816     -1.761      0.002      0.000      0.013
 C18  C17 #24    H16    3    1    5    0     111.067      2.682      0.046      0.049      0.157
 H16  C17 #24    C18    5    1    3    0     111.067      2.682      0.002      0.002      0.115
 C18  C17 #24    H17    3    1    5    0     107.914     -0.471      0.046     -0.009      0.157
 H17  C17 #24    C18    5    1    3    0     107.914     -0.471      0.002      0.000      0.115
 H16  C17 #24    H17    5    1    5    0     108.418     -0.418      0.002      0.000      0.115
 H17  C17 #24    H16    5    1    5    0     108.418     -0.418      0.002      0.000      0.115
 C17  C18 #25    O5     1    3    7    0     120.677     -3.733      0.046     -0.066      0.154
 O5   C18 #25    C17    7    3    1    0     120.677     -3.733      0.013     -0.101      0.856
 C17  C18 #25    N4     1    3   10    0     117.154      4.419      0.046      0.114      0.223
 N4   C18 #25    C17   10    3    1    0     117.154      4.419      0.026      0.211      0.732
 O5   C18 #25    N4     7    3   10    0     122.157     -4.995      0.013     -0.122      0.771
 N4   C18 #25    O5    10    3    7    0     122.157     -4.995      0.026     -0.115      0.353
 C18  N4 #27     C19    3   10    1    0     123.675      4.075      0.026      0.091      0.340
 C19  N4 #27     C18    1   10    3    0     123.675      4.075      0.019     -0.004     -0.021
 C18  N4 #27     C20    3   10    1    0     118.136     -1.464      0.026     -0.033      0.340
 C20  N4 #27     C18    1   10    3    0     118.136     -1.464      0.018      0.001     -0.021
 C19  N4 #27     C20    1   10    1    0     116.075     -1.834      0.019     -0.005      0.063
 C20  N4 #27     C19    1   10    1    0     116.075     -1.834      0.018     -0.005      0.063
 N4   C19 #28    H18   10    1    5    0     111.590      3.944      0.019      0.048      0.261
 H18  C19 #28    N4     5    1   10    0     111.590      3.944     -0.001     -0.001      0.043
 N4   C19 #28    H19   10    1    5    0     109.491      1.845      0.019      0.023      0.261
 H19  C19 #28    N4     5    1   10    0     109.491      1.845      0.001      0.000      0.043
 N4   C19 #28    H20   10    1    5    0     108.559      0.913      0.019      0.011      0.261
 H20  C19 #28    N4     5    1   10    0     108.559      0.913      0.001      0.000      0.043
 H18  C19 #28    H19    5    1    5    0     108.219     -0.617     -0.001      0.000      0.115
 H19  C19 #28    H18    5    1    5    0     108.219     -0.617      0.001      0.000      0.115
 H18  C19 #28    H20    5    1    5    0     109.244      0.408     -0.001      0.000      0.115
 H20  C19 #28    H18    5    1    5    0     109.244      0.408      0.001      0.000      0.115
 H19  C19 #28    H20    5    1    5    0     109.724      0.888      0.001      0.000      0.115
 H20  C19 #28    H19    5    1    5    0     109.724      0.888      0.001      0.000      0.115
 N4   C20 #29    H21   10    1    5    0     109.212      1.566      0.018      0.018      0.261
 H21  C20 #29    N4     5    1   10    0     109.212      1.566      0.001      0.000      0.043
 N4   C20 #29    H22   10    1    5    0     111.884      4.238      0.018      0.050      0.261
 H22  C20 #29    N4     5    1   10    0     111.884      4.238      0.000      0.000      0.043
 N4   C20 #29    H23   10    1    5    0     108.606      0.960      0.018      0.011      0.261
 H23  C20 #29    N4     5    1   10    0     108.606      0.960      0.001      0.000      0.043
 H21  C20 #29    H22    5    1    5    0     108.551     -0.285      0.001      0.000      0.115
 H22  C20 #29    H21    5    1    5    0     108.551     -0.285      0.000      0.000      0.115
 H21  C20 #29    H23    5    1    5    0     109.654      0.818      0.001      0.000      0.115
 H23  C20 #29    H21    5    1    5    0     109.654      0.818      0.001      0.000      0.115
 H22  C20 #29    H23    5    1    5    0     108.914      0.078      0.000      0.000      0.115
 H23  C20 #29    H22    5    1    5    0     108.914      0.078      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4387


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   H1   H2 #31        57 56 36 36        -2.974       0.004      0.020
 C1   N1   H2   H1 #30        57 56 36 36         2.977       0.004      0.020
 H1   N1   H2   C1 #3         36 56 36 57        -2.842       0.004      0.020
 C1   N2   H3   H4 #33        57 56 36 36         7.189       0.023      0.020
 C1   N2   H4   H3 #32        57 56 36 36        -7.086       0.022      0.020
 H3   N2   H4   C1 #3         36 56 36 57         6.844       0.021      0.020
 N1   C1   N2   N3 #4         56 57 56 56         2.175       0.016      0.158
 N1   C1   N3   N2 #2         56 57 56 56        -2.190       0.017      0.158
 N2   C1   N3   N1 #1         56 57 56 56         2.296       0.018      0.158
 C1   N3   C2   H5 #34        57 56 37 36         2.608       0.003      0.020
 C1   N3   H5   C2 #5         57 56 36 37        -2.347       0.002      0.020
 C2   N3   H5   C1 #3         37 56 36 57         2.346       0.002      0.020
 N3   C2   C3   C7 #10        56 37 37 37         3.065       0.007      0.035
 N3   C2   C7   C3 #6         56 37 37 37        -3.263       0.008      0.035
 C3   C2   C7   N3 #4         37 37 37 56         3.120       0.007      0.035
 C2   C3   C4   H6 #35        37 37 37  5         0.886       0.000      0.015
 C2   C3   H6   C4 #7         37 37  5 37        -0.891       0.000      0.015
 C4   C3   H6   C2 #5         37 37  5 37         0.868       0.000      0.015
 C3   C4   C5   H7 #36        37 37 37  5        -0.235       0.000      0.015
 C3   C4   H7   C5 #8         37 37  5 37         0.233       0.000      0.015
 C5   C4   H7   C3 #6         37 37  5 37        -0.234       0.000      0.015
 C4   C5   C6   C8 #11        37 37 37  3        -0.527       0.000      0.027
 C4   C5   C8   C6 #9         37 37  3 37         0.523       0.000      0.027
 C6   C5   C8   C4 #7         37 37  3 37        -0.551       0.000      0.027
 C5   C6   C7   H8 #37        37 37 37  5        -0.993       0.000      0.015
 C5   C6   H8   C7 #10        37 37  5 37         0.997       0.000      0.015
 C7   C6   H8   C5 #8         37 37  5 37        -0.977       0.000      0.015
 C2   C7   C6   H9 #38        37 37 37  5         2.859       0.003      0.015
 C2   C7   H9   C6 #9         37 37  5 37        -2.901       0.003      0.015
 C6   C7   H9   C2 #5         37 37  5 37         2.782       0.003      0.015
 C5   C8   O1   O2 #13        37  3  7  6         0.000       0.000      0.127
 C5   C8   O2   O1 #12        37  3  6  7         0.000       0.000      0.127
 O1   C8   O2   C5 #8          7  3  6 37         0.000       0.000      0.127
 O2   C9   C10  C14 #19        6 37 37 37         4.015       0.017      0.048
 O2   C9   C14  C10 #15        6 37 37 37        -4.184       0.018      0.048
 C10  C9   C14  O2 #13        37 37 37  6         4.169       0.018      0.048
 C9   C10  C11  H10 #39       37 37 37  5        -0.179       0.000      0.015
 C9   C10  H10  C11 #16       37 37  5 37         0.182       0.000      0.015
 C11  C10  H10  C9 #14        37 37  5 37        -0.180       0.000      0.015
 C10  C11  C12  H11 #40       37 37 37  5        -0.677       0.000      0.015
 C10  C11  H11  C12 #17       37 37  5 37         0.670       0.000      0.015
 C12  C11  H11  C10 #15       37 37  5 37        -0.676       0.000      0.015
 C11  C12  C13  C15 #20       37 37 37  1        -0.356       0.000      0.040
 C11  C12  C15  C13 #18       37 37  1 37         0.358       0.000      0.040
 C13  C12  C15  C11 #16       37 37  1 37        -0.361       0.000      0.040
 C12  C13  C14  H12 #41       37 37 37  5        -0.274       0.000      0.015
 C12  C13  H12  C14 #19       37 37  5 37         0.274       0.000      0.015
 C14  C13  H12  C12 #17       37 37  5 37        -0.271       0.000      0.015
 C9   C14  C13  H13 #42       37 37 37  5        -0.220       0.000      0.015
 C9   C14  H13  C13 #18       37 37  5 37         0.223       0.000      0.015
 C13  C14  H13  C9 #14        37 37  5 37        -0.220       0.000      0.015
 C15  C16  O3   O4 #23         1  3  7  6         1.759       0.010      0.141
 C15  C16  O4   O3 #22         1  3  6  7        -1.509       0.007      0.141
 O3   C16  O4   C15 #20        7  3  6  1         1.727       0.009      0.141
 C17  C18  O5   N4 #27         1  3  7 10        -1.083       0.003      0.129
 C17  C18  N4   O5 #26         1  3 10  7         1.047       0.003      0.129
 O5   C18  N4   C17 #24        7  3 10  1        -1.100       0.003      0.129
 C18  N4   C19  C20 #29        3 10  1  1       -15.115      -0.100     -0.020
 C18  N4   C20  C19 #28        3 10  1  1        14.246      -0.089     -0.020
 C19  N4   C20  C18 #25        1 10  1  3       -13.981      -0.086     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0158


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      N2 #2      H3       56  57  56  36     0       3.592     0.124   0.000   4.688   0.107
 N1   C1 #3      N2 #2      H4       56  57  56  36     0    -168.050     0.211   0.000   4.688   0.107
 N1   C1 #3      N3 #4      C2       56  57  56  37     0    -162.233     0.559   0.000   6.000   0.000
 N1   C1 #3      N3 #4      H5       56  57  56  36     0      20.687     0.664   0.000   4.688   0.107
 N2   C1 #3      N1 #1      H1       56  57  56  36     0    -177.212     0.012   0.000   4.688   0.107
 N2   C1 #3      N1 #1      H2       56  57  56  36     0      -0.703     0.108   0.000   4.688   0.107
 N2   C1 #3      N3 #4      C2       56  57  56  37     0      20.386     0.728   0.000   6.000   0.000
 N2   C1 #3      N3 #4      H5       56  57  56  36     0    -156.695     0.769   0.000   4.688   0.107
 C1   N3 #4      C2 #5      C3       57  56  37  37     0    -157.778     0.687   0.000   4.800   0.000
 C1   N3 #4      C2 #5      C7       57  56  37  37     0      25.895     0.915   0.000   4.800   0.000
 N3   C1 #3      N1 #1      H1       56  57  56  36     0       5.269     0.145   0.000   4.688   0.107
 N3   C1 #3      N1 #1      H2       56  57  56  36     0    -178.223     0.005   0.000   4.688   0.107
 N3   C1 #3      N2 #2      H3       56  57  56  36     0    -179.009     0.001   0.000   4.688   0.107
 N3   C1 #3      N2 #2      H4       56  57  56  36     0       9.349     0.224   0.000   4.688   0.107
 N3   C2 #5      C3 #6      C4       56  37  37  37     0    -178.939     0.002   0.000   7.000   0.000
 N3   C2 #5      C3 #6      H6       56  37  37   5     0       2.095     0.009   0.000   7.000   0.000
 N3   C2 #5      C7 #10     C6       56  37  37  37     0     178.561     0.004   0.000   7.000   0.000
 N3   C2 #5      C7 #10     H9       56  37  37   5     0       1.926     0.008   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       1.073     0.002   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H7       37  37  37   5     0    -179.198     0.001   0.000   7.000   0.000
 C2   C7 #10     C6 #9      C5       37  37  37  37     0      -0.769     0.001   0.000   7.000   0.000
 C2   C7 #10     C6 #9      H8       37  37  37   5     0    -179.636     0.000   0.000   7.000   0.000
 C3   C2 #5      N3 #4      H5       37  37  56  36     0      19.303     0.524   0.000   4.800   0.000
 C3   C2 #5      C7 #10     C6       37  37  37  37     0       2.299     0.011   0.000   7.000   0.000
 C3   C2 #5      C7 #10     H9       37  37  37   5     0    -174.336     0.068   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.478     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C8       37  37  37   3     0     179.880     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      C7       37  37  37  37     0      -2.451     0.013   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0      -0.627     0.001   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H8       37  37  37   5     0     178.217     0.007   0.000   7.000   0.000
 C4   C5 #8      C8 #11     O1       37  37   3   7     1       1.364     0.001   0.000   2.256   0.000
 C4   C5 #8      C8 #11     O2       37  37   3   6     1    -178.581     0.001   0.000   1.743   0.000
 C5   C4 #7      C3 #6      H6       37  37  37   5     0    -179.934     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H9       37  37  37   5     0     176.003     0.034   0.000   7.000   0.000
 C5   C8 #11     O2 #13     C9       37   3   6  37     2    -179.596     0.000   0.000   5.500   0.000
 C6   C5 #8      C4 #7      H7       37  37  37   5     0    -179.251     0.001   0.000   7.000   0.000
 C6   C5 #8      C8 #11     O1       37  37   3   7     1    -179.260     0.000   0.000   2.256   0.000
 C6   C5 #8      C8 #11     O2       37  37   3   6     1       0.795     0.000   0.000   1.743   0.000
 C7   C2 #5      N3 #4      H5       37  37  56  36     0    -157.025     0.731   0.000   4.800   0.000
 C7   C2 #5      C3 #6      H6       37  37  37   5     0     178.583     0.004   0.000   7.000   0.000
 C7   C6 #9      C5 #8      C8       37  37  37   3     0    -179.998     0.000   0.000   7.000   0.000
 C8   C5 #8      C4 #7      H7        3  37  37   5     0       0.152     0.000   0.000   7.000   0.000
 C8   C5 #8      C6 #9      H8        3  37  37   5     0      -1.155     0.003   0.000   7.000   0.000
 C8   O2 #13     C9 #14     C10       3   6  37  37     0    -123.014     1.811   0.000   2.576   0.000
 C8   O2 #13     C9 #14     C14       3   6  37  37     0      61.694     1.997   0.000   2.576   0.000
 O1   C8 #11     O2 #13     C9        7   3   6  37     0       0.463     0.189   0.635   5.890  -0.446
 O2   C9 #14     C10 #15    C11       6  37  37  37     0    -176.981     0.019   0.000   7.000   0.000
 O2   C9 #14     C10 #15    H10       6  37  37   5     0       2.810     0.017   0.000   7.000   0.000
 O2   C9 #14     C14 #19    C13       6  37  37  37     0     176.835     0.021   0.000   7.000   0.000
 O2   C9 #14     C14 #19    H13       6  37  37   5     0      -3.421     0.025   0.000   7.000   0.000
 C9   C10 #15    C11 #16    C12      37  37  37  37     0       0.609     0.001   0.000   7.000   0.000
 C9   C10 #15    C11 #16    H11      37  37  37   5     0     179.832     0.000   0.000   7.000   0.000
 C9   C14 #19    C13 #18    C12      37  37  37  37     0      -0.709     0.001   0.000   7.000   0.000
 C9   C14 #19    C13 #18    H12      37  37  37   5     0     179.604     0.000   0.000   7.000   0.000
 C10  C9 #14     C14 #19    C13      37  37  37  37     0       1.723     0.006   0.000   7.000   0.000
 C10  C9 #14     C14 #19    H13      37  37  37   5     0    -178.533     0.005   0.000   7.000   0.000
 C10  C11 #16    C12 #17    C13      37  37  37  37     0       0.373     0.000   0.000   7.000   0.000
 C10  C11 #16    C12 #17    C15      37  37  37   1     0     179.962     0.000   0.000   7.000   0.000
 C11  C10 #15    C9 #14     C14      37  37  37  37     0      -1.673     0.006   0.000   7.000   0.000
 C11  C12 #17    C13 #18    C14      37  37  37  37     0      -0.322     0.000   0.000   7.000   0.000
 C11  C12 #17    C13 #18    H12      37  37  37   5     0     179.360     0.001   0.000   7.000   0.000
 C11  C12 #17    C15 #20    C16      37  37   1   3     0     -69.931     0.013   0.000   0.000   0.200
 C11  C12 #17    C15 #20    H14      37  37   1   5     0     168.567     0.017   0.000  -0.420   0.391
 C11  C12 #17    C15 #20    H15      37  37   1   5     0      51.331    -0.236   0.000  -0.420   0.391
 C12  C11 #16    C10 #15    H10      37  37  37   5     0    -179.184     0.001   0.000   7.000   0.000
 C12  C13 #18    C14 #19    H13      37  37  37   5     0     179.544     0.000   0.000   7.000   0.000
 C12  C15 #20    C16 #21    O3       37   1   3   7     0     -27.739     0.310   0.000   0.400   0.400
 C12  C15 #20    C16 #21    O4       37   1   3   6     0     154.127     0.194   0.000   0.400   0.300
 C13  C12 #17    C11 #16    H11      37  37  37   5     0    -178.843     0.003   0.000   7.000   0.000
 C13  C12 #17    C15 #20    C16      37  37   1   3     0     109.652     0.186   0.000   0.000   0.200
 C13  C12 #17    C15 #20    H14      37  37   1   5     0     -11.850     0.337   0.000  -0.420   0.391
 C13  C12 #17    C15 #20    H15      37  37   1   5     0    -129.086     0.116   0.000  -0.420   0.391
 C14  C9 #14     C10 #15    H10      37  37  37   5     0     178.118     0.008   0.000   7.000   0.000
 C14  C13 #18    C12 #17    C15      37  37  37   1     0    -179.908     0.000   0.000   7.000   0.000
 C15  C12 #17    C11 #16    H11       1  37  37   5     0       0.747     0.001   0.000   7.000   0.000
 C15  C12 #17    C13 #18    H12       1  37  37   5     0      -0.226     0.000   0.000   7.000   0.000
 C15  C16 #21    O4 #23     C17       1   3   6   1     0    -170.618     0.159  -1.244   5.482   0.365
 C16  O4 #23     C17 #24    C18       3   6   1   3     0      73.643     0.024   0.000   0.000   0.200
 C16  O4 #23     C17 #24    H16       3   6   1   5     0     -50.700     0.449   0.572   0.000  -0.304
 C16  O4 #23     C17 #24    H17       3   6   1   5     0    -168.205    -0.022   0.572   0.000  -0.304
 O3   C16 #21    C15 #20    H14       7   3   1   5     0      95.410    -0.899   0.659  -1.407   0.308
 O3   C16 #21    C15 #20    H15       7   3   1   5     0    -148.220    -0.173   0.659  -1.407   0.308
 O3   C16 #21    O4 #23     C17       7   3   6   1     0      11.213     0.090   0.682   7.184  -0.935
 O4   C16 #21    C15 #20    H14       6   3   1   5     0     -82.725    -0.510   0.000  -0.624   0.330
 O4   C16 #21    C15 #20    H15       6   3   1   5     0      33.646    -0.058   0.000  -0.624   0.330
 O4   C17 #24    C18 #25    O5        6   1   3   7     0       5.386    -0.524  -0.395   0.730  -0.139
 O4   C17 #24    C18 #25    N4        6   1   3  10     0    -175.831     0.006   0.000   0.400   0.300
 C17  C18 #25    N4 #27     C19       1   3  10   1     0      10.691     1.322   0.647   6.159   0.507
 C17  C18 #25    N4 #27     C20       1   3  10   1     0     173.491     0.096   0.647   6.159   0.507
 C18  N4 #27     C19 #28    H18       3  10   1   5     0     -34.062    -1.483  -2.099   1.363   0.021
 C18  N4 #27     C19 #28    H19       3  10   1   5     0    -153.847     0.166  -2.099   1.363   0.021
 C18  N4 #27     C19 #28    H20       3  10   1   5     0      86.387     0.250  -2.099   1.363   0.021
 C18  N4 #27     C20 #29    H21       3  10   1   5     0     143.624     0.289  -2.099   1.363   0.021
 C18  N4 #27     C20 #29    H22       3  10   1   5     0      23.423    -1.783  -2.099   1.363   0.021
 C18  N4 #27     C20 #29    H23       3  10   1   5     0     -96.829     0.433  -2.099   1.363   0.021
 O5   C18 #25    C17 #24    H16       7   3   1   5     0     129.176    -0.434   0.659  -1.407   0.308
 O5   C18 #25    C17 #24    H17       7   3   1   5     0    -112.116    -0.707   0.659  -1.407   0.308
 O5   C18 #25    N4 #27     C19       7   3  10   1     0    -170.545     0.159  -0.319   6.294  -0.147
 O5   C18 #25    N4 #27     C20       7   3  10   1     0      -7.745    -0.344  -0.319   6.294  -0.147
 N4   C18 #25    C17 #24    H16      10   3   1   5     0     -52.041     0.102  -0.412   0.693   0.087
 N4   C18 #25    C17 #24    H17      10   3   1   5     0      66.667     0.299  -0.412   0.693   0.087
 C19  N4 #27     C20 #29    H21       1  10   1   5     0     -52.276     0.031   0.000   0.000   0.779
 C19  N4 #27     C20 #29    H22       1  10   1   5     0    -172.478     0.030   0.000   0.000   0.779
 C19  N4 #27     C20 #29    H23       1  10   1   5     0      67.270     0.028   0.000   0.000   0.779
 C20  N4 #27     C19 #28    H18       1  10   1   5     0     162.814     0.147   0.000   0.000   0.779
 C20  N4 #27     C19 #28    H19       1  10   1   5     0      43.029     0.144   0.000   0.000   0.779
 C20  N4 #27     C19 #28    H20       1  10   1   5     0     -76.737     0.140   0.000   0.000   0.779
 H6   C3 #6      C4 #7      H7        5  37  37   5     0      -0.205     0.000   0.000   7.000   0.000
 H8   C6 #9      C7 #10     H9        5  37  37   5     0      -2.864     0.017   0.000   7.000   0.000
 H10  C10 #15    C11 #16    H11       5  37  37   5     0       0.039     0.000   0.000   7.000   0.000
 H12  C13 #18    C14 #19    H13       5  37  37   5     0      -0.143     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.0805


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -115.607    55.325   112.945   -57.621  -179.706     8.774

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #1       3.643   -0.035    0.192   -0.227  -20.274  3.975  0.064 
 C2 #5      N2 #2       2.950    1.146    2.030   -0.885  -24.955  3.975  0.064 
 C3 #6      N2 #2       4.229   -0.057    0.029   -0.086   11.254  3.975  0.064 
 C3 #6      C1 #3       3.659   -0.020    0.238   -0.258  -12.088  4.055  0.066 
 C4 #7      N3 #4       3.702   -0.047    0.157   -0.204    8.240  3.975  0.064 
 C5 #8      N3 #4       4.240   -0.056    0.028   -0.084   -5.523  3.975  0.064 
 C5 #8      C2 #5       2.820    3.632    5.383   -1.751    2.327  4.193  0.068 
 C6 #9      N2 #2       4.292   -0.054    0.024   -0.078   11.089  3.975  0.064 
 C6 #9      C1 #3       4.421   -0.053    0.021   -0.075  -13.368  4.055  0.066 
 C6 #9      N3 #4       3.754   -0.054    0.132   -0.187    8.128  3.975  0.064 
 C6 #9      C3 #6       2.789    4.046    5.924   -1.878    1.974  4.193  0.068 
 C7 #10     N1 #1       4.276   -0.055    0.025   -0.080   11.129  3.975  0.064 
 C7 #10     N2 #2       3.006    0.899    1.684   -0.786   15.758  3.975  0.064 
 C7 #10     C1 #3       3.034    1.061    1.924   -0.863  -14.536  4.055  0.066 
 C7 #10     C4 #7       2.788    4.053    5.933   -1.880    1.974  4.193  0.068 
 C8 #11     C2 #5       4.310   -0.061    0.035   -0.096   15.013  4.095  0.067 
 C8 #11     C3 #6       3.778   -0.042    0.184   -0.226   -6.186  4.095  0.067 
 C8 #11     C7 #10      3.821   -0.050    0.160   -0.210   -6.117  4.095  0.067 
 O1 #12     C3 #6       4.213   -0.052    0.024   -0.075    6.660  3.916  0.061 
 O1 #12     C4 #7       2.814    1.605    2.636   -1.031    7.435  3.916  0.061 
 O1 #12     C6 #9       3.651   -0.045    0.147   -0.192    5.753  3.916  0.061 
 O2 #13     C4 #7       3.640   -0.042    0.167   -0.209    2.354  3.936  0.063 
 O2 #13     C6 #9       2.718    2.558    3.924   -1.366    3.138  3.936  0.063 
 O2 #13     C7 #10      4.121   -0.058    0.035   -0.093    2.777  3.936  0.063 
 C9 #14     C4 #7       4.828   -0.043    0.011   -0.054   -0.843  4.193  0.068 
 C9 #14     C5 #8       3.649    0.042    0.377   -0.335    0.479  4.193  0.068 
 C9 #14     C6 #9       4.117   -0.067    0.086   -0.153   -0.986  4.193  0.068 
 C9 #14     O1 #12      2.765    1.955    3.107   -1.152   -4.160  3.916  0.061 
 C10 #15    C5 #8       4.601   -0.053    0.020   -0.074   -0.923  4.193  0.068 
 C10 #15    C8 #11      3.427    0.159    0.586   -0.426   -6.810  4.095  0.067 
 C10 #15    O1 #12      3.822   -0.060    0.083   -0.143    7.333  3.916  0.061 
 C11 #16    C8 #11      4.625   -0.047    0.014   -0.060   -6.753  4.095  0.067 
 C11 #16    O2 #13      3.666   -0.046    0.153   -0.199    2.338  3.936  0.063 
 C12 #17    O2 #13      4.188   -0.055    0.028   -0.083    2.614  3.936  0.063 
 C12 #17    C9 #14      2.789    4.037    5.913   -1.876   -1.038  4.193  0.068 
 C13 #18    C8 #11      4.324   -0.061    0.033   -0.094   -7.218  4.095  0.067 
 C13 #18    O1 #12      4.180   -0.053    0.026   -0.079    6.712  3.916  0.061 
 C13 #18    O2 #13      3.701   -0.051    0.136   -0.187    2.315  3.936  0.063 
 C13 #18    C10 #15     2.798    3.923    5.763   -1.840    1.968  4.193  0.068 
 C14 #19    C5 #8       4.372   -0.064    0.040   -0.103   -0.971  4.193  0.068 
 C14 #19    C8 #11      3.006    1.369    2.358   -0.989   -7.748  4.095  0.067 
 C14 #19    O1 #12      3.019    0.647    1.304   -0.657    9.250  3.916  0.061 
 C14 #19    C11 #16     2.797    3.935    5.780   -1.844    1.969  4.193  0.068 
 C15 #20    C9 #14      4.300   -0.060    0.033   -0.094    1.288  4.075  0.067 
 C15 #20    C10 #15     3.811   -0.051    0.155   -0.206   -1.979  4.075  0.067 
 C15 #20    C14 #19     3.817   -0.052    0.152   -0.204   -1.976  4.075  0.067 
 C16 #21    C10 #15     4.473   -0.054    0.021   -0.075   -7.258  4.095  0.067 
 C16 #21    C11 #16     3.192    0.606    1.280   -0.674   -7.594  4.095  0.067 
 C16 #21    C13 #18     3.540    0.057    0.402   -0.346   -6.858  4.095  0.067 
 C16 #21    C14 #19     4.728   -0.042    0.010   -0.052   -6.870  4.095  0.067 
 O3 #22     C10 #15     4.492   -0.039    0.010   -0.049    6.251  3.916  0.061 
 O3 #22     C11 #16     3.434    0.023    0.309   -0.286    8.149  3.916  0.061 
 O3 #22     C12 #17     2.919    1.026    1.841   -0.815    6.861  3.916  0.061 
 O3 #22     C13 #18     3.699   -0.052    0.125   -0.177    7.573  3.916  0.061 
 O4 #23     C11 #16     4.206   -0.055    0.027   -0.081    5.033  3.936  0.063 
 O4 #23     C12 #17     3.661   -0.045    0.156   -0.201    4.141  3.936  0.063 
 C17 #24    C15 #20     3.663   -0.049    0.169   -0.218    4.678  3.938  0.068 
 C17 #24    O3 #22      2.663    1.986    3.193   -1.207  -17.840  3.747  0.067 
 C18 #25    C15 #20     4.277   -0.057    0.025   -0.082    8.929  3.961  0.068 
 C18 #25    C16 #21     3.028    0.882    1.684   -0.802   30.339  3.984  0.068 
 C18 #25    O3 #22      3.123    0.206    0.657   -0.451  -33.943  3.776  0.066 
 O5 #26     C11 #16     4.215   -0.052    0.023   -0.075    6.658  3.916  0.061 
 O5 #26     C15 #20     3.970   -0.060    0.031   -0.091   -9.628  3.747  0.067 
 O5 #26     C16 #21     3.042    0.345    0.879   -0.534  -40.342  3.776  0.066 
 O5 #26     O3 #22      3.281   -0.062    0.168   -0.229   32.390  3.493  0.076 
 O5 #26     O4 #23      2.726    0.777    1.584   -0.807   21.986  3.526  0.076 
 N4 #27     C16 #21     4.274   -0.057    0.024   -0.081  -33.409  3.938  0.070 
 N4 #27     O3 #22      4.112   -0.053    0.019   -0.072   30.025  3.717  0.070 
 N4 #27     O4 #23      3.735   -0.071    0.073   -0.144   18.680  3.742  0.071 
 C19 #28    O4 #23      4.327   -0.044    0.011   -0.055   -9.790  3.771  0.068 
 C19 #28    C17 #24     2.918    1.235    2.179   -0.944    8.588  3.938  0.068 
 C19 #28    O5 #26      3.637   -0.065    0.097   -0.162  -11.555  3.747  0.067 
 C20 #29    C17 #24     3.840   -0.066    0.093   -0.160    6.552  3.938  0.068 
 C20 #29    O5 #26      2.752    1.349    2.328   -0.979  -15.202  3.747  0.067 
 H1 #30     N2 #2       3.225   -0.035    0.026   -0.061  -33.084  3.146  0.036 
 H1 #30     N3 #4       2.535    0.189    0.481   -0.292  -35.883  3.146  0.036 
 H2 #31     N2 #2       2.517    0.214    0.521   -0.306  -42.209  3.146  0.036 
 H2 #31     N3 #4       3.239   -0.035    0.025   -0.059  -28.202  3.146  0.036 
 H3 #32     N1 #1       2.522    0.207    0.510   -0.303  -42.129  3.146  0.036 
 H3 #32     N3 #4       3.276   -0.034    0.021   -0.055  -27.885  3.146  0.036 
 H3 #32     H2 #31      2.322    0.001    0.094   -0.093   28.355  2.614  0.022 
 H4 #33     N1 #1       3.213   -0.035    0.027   -0.063  -33.199  3.146  0.036 
 H4 #33     N3 #4       2.606    0.109    0.354   -0.245  -34.926  3.146  0.036 
 H4 #33     C2 #5       2.715    0.195    0.467   -0.271   16.808  3.403  0.031 
 H4 #33     C6 #9       3.660   -0.027    0.012   -0.039   -6.041  3.403  0.031 
 H4 #33     C7 #10      2.552    0.488    0.892   -0.403   -8.614  3.403  0.031 
 H5 #34     N1 #1       2.486    0.262    0.594   -0.331  -42.714  3.146  0.036 
 H5 #34     N2 #2       3.217   -0.035    0.027   -0.062  -33.166  3.146  0.036 
 H5 #34     C3 #6       2.565    0.457    0.847   -0.391   -6.428  3.403  0.031 
 H5 #34     C7 #10      3.336   -0.031    0.040   -0.071   -4.965  3.403  0.031 
 H5 #34     H1 #30      2.321    0.001    0.094   -0.094   28.362  2.614  0.022 
 H6 #35     N3 #4       2.631    0.343    0.695   -0.351  -11.532  3.409  0.033 
 H6 #35     C5 #8       3.404   -0.005    0.095   -0.099    0.932  3.793  0.025 
 H6 #35     C6 #9       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H6 #35     C7 #10      3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H6 #35     H5 #34      2.373    0.033    0.155   -0.122    9.252  2.792  0.021 
 H7 #36     C2 #5       3.410   -0.006    0.093   -0.098    3.358  3.793  0.025 
 H7 #36     C6 #9       3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #36     C7 #10      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H7 #36     C8 #11      2.675    0.542    0.940   -0.398    8.690  3.633  0.027 
 H7 #36     O1 #12      2.502    0.449    0.867   -0.418  -11.127  3.280  0.036 
 H7 #36     H6 #35      2.453    0.070    0.219   -0.150    2.239  2.970  0.022 
 H8 #37     C2 #5       3.406   -0.005    0.094   -0.099    3.362  3.793  0.025 
 H8 #37     C3 #6       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H8 #37     C4 #7       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H8 #37     C8 #11      2.790    0.309    0.613   -0.304    8.337  3.633  0.027 
 H8 #37     O2 #13      2.392    0.920    1.513   -0.594   -4.743  3.325  0.035 
 H8 #37     C9 #14      3.691   -0.024    0.035   -0.059    1.098  3.793  0.025 
 H9 #38     N2 #2       2.552    0.523    0.950   -0.427  -18.503  3.409  0.033 
 H9 #38     C1 #3       2.842    0.180    0.430   -0.250   20.669  3.563  0.029 
 H9 #38     N3 #4       2.765    0.152    0.407   -0.255  -10.983  3.409  0.033 
 H9 #38     C3 #6       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H9 #38     C4 #7       3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H9 #38     C5 #8       3.398   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H9 #38     H4 #33      2.238    0.121    0.299   -0.178    9.796  2.792  0.021 
 H9 #38     H8 #37      2.431    0.084    0.242   -0.158    2.259  2.970  0.022 
 H10 #39    C8 #11      3.649   -0.027    0.026   -0.053    8.536  3.633  0.027 
 H10 #39    O2 #13      2.609    0.288    0.629   -0.340   -3.267  3.325  0.035 
 H10 #39    C12 #17     3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H10 #39    C13 #18     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H10 #39    C14 #19     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H11 #40    C9 #14      3.390   -0.003    0.099   -0.102    0.896  3.793  0.025 
 H11 #40    C13 #18     3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H11 #40    C14 #19     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H11 #40    C15 #20     2.734    0.369    0.702   -0.333    2.745  3.599  0.028 
 H11 #40    C16 #21     3.114    0.033    0.182   -0.150   10.375  3.633  0.027 
 H11 #40    O3 #22      3.463   -0.033    0.018   -0.051   -8.081  3.280  0.036 
 H11 #40    O5 #26      3.353   -0.035    0.027   -0.063   -8.344  3.280  0.036 
 H11 #40    H10 #39     2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H12 #41    C9 #14      3.390   -0.003    0.100   -0.102    0.896  3.793  0.025 
 H12 #41    C10 #15     3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H12 #41    C11 #16     3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H12 #41    C15 #20     2.751    0.338    0.658   -0.320    2.728  3.599  0.028 
 H12 #41    C16 #21     3.732   -0.027    0.019   -0.046    8.680  3.633  0.027 
 H13 #42    C8 #11      2.916    0.154    0.383   -0.229   10.645  3.633  0.027 
 H13 #42    O1 #12      2.832    0.032    0.221   -0.188   -9.851  3.280  0.036 
 H13 #42    O2 #13      2.696    0.165    0.440   -0.276   -3.163  3.325  0.035 
 H13 #42    C10 #15     3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H13 #42    C11 #16     3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H13 #42    C12 #17     3.410   -0.006    0.093   -0.098   -1.550  3.793  0.025 
 H13 #42    H12 #41     2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H14 #43    C11 #16     3.427   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H14 #43    C13 #18     2.633    0.949    1.467   -0.518    0.000  3.793  0.025 
 H14 #43    C14 #19     4.023   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H14 #43    O3 #22      2.976   -0.014    0.122   -0.136    0.000  3.280  0.036 
 H14 #43    O4 #23      2.777    0.088    0.316   -0.228    0.000  3.325  0.035 
 H14 #43    H12 #41     2.401    0.106    0.278   -0.172    0.000  2.970  0.022 
 H15 #44    C11 #16     2.735    0.621    1.028   -0.407    0.000  3.793  0.025 
 H15 #44    C13 #18     3.273    0.023    0.151   -0.128    0.000  3.793  0.025 
 H15 #44    O3 #22      3.245   -0.036    0.041   -0.078    0.000  3.280  0.036 
 H15 #44    O4 #23      2.437    0.735    1.262   -0.527    0.000  3.325  0.035 
 H15 #44    C17 #24     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H15 #44    H11 #40     2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H16 #45    C16 #21     2.559    0.909    1.437   -0.528    0.000  3.633  0.027 
 H16 #45    O3 #22      2.455    0.580    1.053   -0.473    0.000  3.280  0.036 
 H16 #45    O5 #26      3.179   -0.035    0.054   -0.089    0.000  3.280  0.036 
 H16 #45    N4 #27      2.761    0.294    0.605   -0.311    0.000  3.563  0.030 
 H16 #45    C19 #28     2.715    0.404    0.752   -0.348    0.000  3.599  0.028 
 H17 #46    C16 #21     3.241   -0.002    0.114   -0.116    0.000  3.633  0.027 
 H17 #46    O5 #26      3.053   -0.026    0.089   -0.116    0.000  3.280  0.036 
 H17 #46    N4 #27      2.812    0.221    0.497   -0.276    0.000  3.563  0.030 
 H17 #46    C19 #28     3.013    0.066    0.245   -0.178    0.000  3.599  0.028 
 H18 #47    C17 #24     2.536    0.924    1.462   -0.539    0.000  3.599  0.028 
 H18 #47    C18 #25     2.710    0.460    0.827   -0.366    0.000  3.633  0.027 
 H18 #47    C20 #29     3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H18 #47    H16 #45     2.276    0.251    0.493   -0.242    0.000  2.970  0.022 
 H18 #47    H17 #46     2.354    0.150    0.344   -0.195    0.000  2.970  0.022 
 H19 #48    C17 #24     3.897   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H19 #48    C18 #25     3.359   -0.018    0.073   -0.092    0.000  3.633  0.027 
 H19 #48    C20 #29     2.616    0.646    1.087   -0.441    0.000  3.599  0.028 
 H20 #49    C17 #24     3.309   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H20 #49    C18 #25     2.985    0.099    0.296   -0.197    0.000  3.633  0.027 
 H20 #49    C20 #29     2.850    0.198    0.453   -0.255    0.000  3.599  0.028 
 H20 #49    H16 #45     2.794   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H21 #50    C18 #25     3.277   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H21 #50    C19 #28     2.672    0.498    0.883   -0.386    0.000  3.599  0.028 
 H21 #50    H19 #48     2.354    0.150    0.345   -0.195    0.000  2.970  0.022 
 H22 #51    C18 #25     2.569    0.870    1.385   -0.515    0.000  3.633  0.027 
 H22 #51    O5 #26      2.368    0.903    1.497   -0.594    0.000  3.280  0.036 
 H22 #51    C19 #28     3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H23 #52    C18 #25     2.991    0.095    0.289   -0.194    0.000  3.633  0.027 
 H23 #52    O5 #26      3.268   -0.036    0.038   -0.074    0.000  3.280  0.036 
 H23 #52    C19 #28     2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H23 #52    H19 #48     2.986   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H23 #52    H20 #49     2.725   -0.012    0.063   -0.076    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JANDOR

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         2    C3 #3         2    N1 #4        10
 C4 #5        20    C5 #6        20    C6 #7         3    C7 #8         1
 C8 #9         1    O1 #10        6    O2 #11        6    C9 #12        1
 S1 #13       15    C10 #14      37    N2 #15       38    C11 #16      37
 C12 #17      37    C13 #18      37    N3 #19       38    C14 #20       3
 O3 #21        7    O4 #22        6    C15 #23       1    C16 #24      37
 C17 #25      37    C18 #26      37    C19 #27      37    C20 #28      37
 C21 #29      37    N4 #30       45    O5 #31       32    O6 #32       32
 O7 #33        7    H1 #34        5    H2 #35        5    H3 #36        5
 H4 #37        5    H5 #38        5    H6 #39        5    H7 #40        5
 H8 #41        5    H9 #42        5    H10 #43       5    H11 #44       5
 H12 #45       5    H13 #46       5    H14 #47       5    H15 #48       5
 H16 #49       5    H17 #50      21    H18 #51       5    H19 #52       5
 H20 #53       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=C    C3 #3       C=C    N1 #4       NC=O
 C4 #5       CR4R   C5 #6       CR4R   C6 #7       C=ON   C7 #8       CR  
 C8 #9       CR     O1 #10      OR     O2 #11      OR     C9 #12      CR  
 S1 #13      S      C10 #14     CB     N2 #15      NPYD   C11 #16     CB  
 C12 #17     CB     C13 #18     CB     N3 #19      NPYD   C14 #20     COO 
 O3 #21      O=CO   O4 #22      OC=O   C15 #23     CR     C16 #24     CB  
 C17 #25     CB     C18 #26     CB     C19 #27     CB     C20 #28     CB  
 C21 #29     CB     N4 #30      NO2    O5 #31      O2N    O6 #32      O2N 
 O7 #33      O=CN   H1 #34      HC     H2 #35      HC     H3 #36      HC  
 H4 #37      HC     H5 #38      HC     H6 #39      HC     H7 #40      HC  
 H8 #41      HC     H9 #42      HC     H10 #43     HC     H11 #44     HC  
 H12 #45     HC     H13 #46     HC     H14 #47     HC     H15 #48     HC  
 H16 #49     HC     H17 #50     HOR    H18 #51     HC     H19 #52     HC  
 H20 #53     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.418    C2 #2     -0.037    C3 #3      0.123    N1 #4     -0.394
 C4 #5      0.225    C5 #6      0.053    C6 #7      0.577    C7 #8      0.280
 C8 #9      0.000    O1 #10    -0.680    O2 #11    -0.560    C9 #12     0.280
 S1 #13    -0.203    C10 #14    0.722    N2 #15    -0.620    C11 #16    0.160
 C12 #17   -0.150    C13 #18    0.160    N3 #19    -0.620    C14 #20    0.706
 O3 #21    -0.570    O4 #22    -0.430    C15 #23    0.423    C16 #24   -0.143
 C17 #25   -0.150    C18 #26   -0.150    C19 #27    0.133    C20 #28   -0.150
 C21 #29   -0.150    N4 #30     0.907    O5 #31    -0.520    O6 #32    -0.520
 O7 #33    -0.570    H1 #34     0.000    H2 #35     0.000    H3 #36     0.000
 H4 #37     0.000    H5 #38     0.000    H6 #39     0.000    H7 #40     0.000
 H8 #41     0.150    H9 #42     0.150    H10 #43    0.150    H11 #44    0.000
 H12 #45    0.000    H13 #46    0.150    H14 #47    0.150    H15 #48    0.150
 H16 #49    0.150    H17 #50    0.400    H18 #51    0.000    H19 #52    0.000
 H20 #53    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N1 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    O1 #10     0.000    O2 #11     0.000    C9 #12     0.000
 S1 #13     0.000    C10 #14    0.000    N2 #15     0.000    C11 #16    0.000
 C12 #17    0.000    C13 #18    0.000    N3 #19     0.000    C14 #20    0.000
 O3 #21     0.000    O4 #22     0.000    C15 #23    0.000    C16 #24    0.000
 C17 #25    0.000    C18 #26    0.000    C19 #27    0.000    C20 #28    0.000
 C21 #29    0.000    N4 #30     0.000    O5 #31     0.000    O6 #32     0.000
 O7 #33     0.000    H1 #34     0.000    H2 #35     0.000    H3 #36     0.000
 H4 #37     0.000    H5 #38     0.000    H6 #39     0.000    H7 #40     0.000
 H8 #41     0.000    H9 #42     0.000    H10 #43    0.000    H11 #44    0.000
 H12 #45    0.000    H13 #46    0.000    H14 #47    0.000    H15 #48    0.000
 H16 #49    0.000    H17 #50    0.000    H18 #51    0.000    H19 #52    0.000
 H20 #53    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     68.91078
 
 Bond Stretching          4.74338
 Angle Bending           20.19917
 Out-of-Plane Bending    -4.23124
 Stretch-Bend             0.29121
 Bond Torsion
     Rotatable Bonds      6.92941
     Ring Bonds          22.93729
     Total Torsion       29.86670
 Nonbonded
     vdW Repulsion      118.68239
     vdW Attraction     -67.74989
     Net vdW             50.93250
 Electrostatic          -32.89095
 
     RMS gradient =  2.22E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    2     0      1.508    1.482    0.026     0.213     4.539
 C1 #1      C4 #5          1   20     0      1.535    1.504    0.031     0.311     4.650
 C1 #1      O2 #11         1    6     0      1.426    1.418    0.008     0.025     5.047
 C1 #1      H1 #34         1    5     0      1.097    1.093    0.004     0.006     4.766
 C2 #2      C3 #3          2    2     0      1.344    1.333    0.011     0.081     9.505
 C2 #2      S1 #13         2   15     0      1.724    1.720    0.004     0.004     3.896
 C3 #3      N1 #4          2   10     0      1.386    1.362    0.024     0.252     6.329
 C3 #3      C14 #20        2    3     1      1.494    1.468    0.026     0.206     4.565
 N1 #4      C4 #5         10   20     0      1.492    1.456    0.036     0.376     4.240
 N1 #4      C6 #7         10    3     0      1.371    1.369    0.002     0.002     5.829
 C4 #5      C5 #6         20   20     0      1.559    1.526    0.033     0.274     3.663
 C4 #5      H2 #35        20    5     0      1.098    1.093    0.005     0.009     4.852
 C5 #6      C6 #7         20    3     0      1.531    1.530    0.001     0.001     3.298
 C5 #6      C7 #8         20    1     0      1.519    1.504    0.015     0.077     4.650
 C5 #6      H3 #36        20    5     0      1.099    1.093    0.006     0.013     4.852
 C6 #7      O7 #33         3    7     0      1.211    1.222   -0.011     0.122    12.950
 C7 #8      C8 #9          1    1     0      1.522    1.508    0.014     0.060     4.258
 C7 #8      O1 #10         1    6     0      1.425    1.418    0.007     0.017     5.047
 C7 #8      H4 #37         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #9      H5 #38         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #9      H6 #39         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #9      H7 #40         1    5     0      1.094    1.093    0.001     0.001     4.766
 O1 #10     H17 #50        6   21     0      0.974    0.972    0.002     0.003     7.794
 O2 #11     C9 #12         6    1     0      1.422    1.418    0.004     0.005     5.047
 C9 #12     H18 #51        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #12     H19 #52        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #12     H20 #53        1    5     0      1.093    1.093    0.000     0.000     4.766
 S1 #13     C10 #14       15   37     0      1.780    1.765    0.015     0.059     3.565
 C10 #14    N2 #15        37   38     0      1.344    1.333    0.011     0.048     5.737
 C10 #14    N3 #19        37   38     0      1.348    1.333    0.015     0.091     5.737
 N2 #15     C11 #16       38   37     0      1.345    1.333    0.012     0.061     5.737
 C11 #16    C12 #17       37   37     0      1.374    1.374    0.000     0.000     5.573
 C11 #16    H8 #41        37    5     0      1.086    1.084    0.002     0.002     5.306
 C12 #17    C13 #18       37   37     0      1.374    1.374    0.000     0.000     5.573
 C12 #17    H9 #42        37    5     0      1.081    1.084   -0.003     0.003     5.306
 C13 #18    N3 #19        37   38     0      1.346    1.333    0.013     0.070     5.737
 C13 #18    H10 #43       37    5     0      1.086    1.084    0.002     0.002     5.306
 C14 #20    O3 #21         3    7     0      1.221    1.222   -0.001     0.000    12.950
 C14 #20    O4 #22         3    6     0      1.359    1.355    0.004     0.007     5.801
 O4 #22     C15 #23        6    1     0      1.431    1.418    0.013     0.060     5.047
 C15 #23    C16 #24        1   37     0      1.510    1.486    0.024     0.199     4.957
 C15 #23    H11 #44        1    5     0      1.097    1.093    0.004     0.006     4.766
 C15 #23    H12 #45        1    5     0      1.096    1.093    0.003     0.004     4.766
 C16 #24    C17 #25       37   37     0      1.403    1.374    0.029     0.311     5.573
 C16 #24    C21 #29       37   37     0      1.403    1.374    0.029     0.324     5.573
 C17 #25    C18 #26       37   37     0      1.397    1.374    0.023     0.207     5.573
 C17 #25    H13 #46       37    5     0      1.089    1.084    0.005     0.010     5.306
 C18 #26    C19 #27       37   37     0      1.401    1.374    0.027     0.268     5.573
 C18 #26    H14 #47       37    5     0      1.088    1.084    0.004     0.006     5.306
 C19 #27    C20 #28       37   37     0      1.399    1.374    0.025     0.246     5.573
 C19 #27    N4 #30        37   45     0      1.468    1.431    0.037     0.421     4.705
 C20 #28    C21 #29       37   37     0      1.397    1.374    0.023     0.195     5.573
 C20 #28    H15 #48       37    5     0      1.088    1.084    0.004     0.005     5.306
 C21 #29    H16 #49       37    5     0      1.090    1.084    0.006     0.013     5.306
 N4 #30     O5 #31        45   32     0      1.240    1.233    0.007     0.033     9.420
 N4 #30     O6 #32        45   32     0      1.240    1.233    0.007     0.031     9.420

      TOTAL BOND STRAIN ENERGY =     4.7434


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4     2    1   20    0     102.283    107.448     -5.165      0.638      1.053
 C2   C1 #1      O2     2    1    6    0     111.386    108.699      2.687      0.167      1.074
 C2   C1 #1      H1     2    1    5    0     111.810    110.292      1.518      0.032      0.632
 C4   C1 #1      O2    20    1    6    0     109.184    108.202      0.982      0.027      1.293
 C4   C1 #1      H1    20    1    5    0     109.604    111.000     -1.396      0.030      0.706
 O2   C1 #1      H1     6    1    5    0     112.101    108.577      3.524      0.207      0.781
 C1   C2 #2      C3     1    2    2    0     111.100    122.141    -11.041      1.934      0.672
 C1   C2 #2      S1     1    2   15    0     121.407    119.465      1.942      0.077      0.939
 C3   C2 #2      S1     2    2   15    0     127.473    121.553      5.920      0.686      0.931
 C2   C3 #3      N1     2    2   10    0     112.412    120.828     -8.416      1.649      1.003
 C2   C3 #3      C14    2    2    3    1     126.905    111.297     15.608      2.594      0.545
 N1   C3 #3      C14   10    2    3    1     120.680    115.698      4.982      0.546      1.039
 C3   N1 #4      C4     2   10   20    0     108.159    111.544     -3.385      0.291      1.132
 C3   N1 #4      C6     2   10    3    0     120.016    120.703     -0.687      0.010      1.000
 C4   N1 #4      C6    20   10    3    4      94.330     93.349      0.981      0.029      1.371
 C1   C4 #5      N1     1   20   10    0     106.030    110.057     -4.027      0.402      1.100
 C1   C4 #5      C5     1   20   20    0     123.314    113.313     10.001      1.024      0.502
 C1   C4 #5      H2     1   20    5    0     111.429    114.057     -2.628      0.064      0.417
 N1   C4 #5      C5    10   20   20    4      87.189     87.497     -0.308      0.003      1.468
 N1   C4 #5      H2    10   20    5    0     110.448    112.010     -1.562      0.036      0.663
 C5   C4 #5      H2    20   20    5    0     114.585    113.940      0.645      0.005      0.564
 C4   C5 #6      C6    20   20    3    4      85.671     88.961     -3.290      0.370      1.524
 C4   C5 #6      C7    20   20    1    0     119.112    113.313      5.799      0.355      0.502
 C4   C5 #6      H3    20   20    5    0     114.180    113.940      0.240      0.001      0.564
 C6   C5 #6      C7     3   20    1    0     115.959    114.940      1.019      0.020      0.906
 C6   C5 #6      H3     3   20    5    0     109.598    112.989     -3.391      0.161      0.624
 C7   C5 #6      H3     1   20    5    0     110.161    114.057     -3.896      0.143      0.417
 N1   C6 #7      C5    10    3   20    4      92.798     92.724      0.074      0.000      1.338
 N1   C6 #7      O7    10    3    7    0     132.048    127.152      4.896      0.460      0.907
 C5   C6 #7      O7    20    3    7    0     134.881    129.492      5.389      0.437      0.713
 C5   C7 #8      C8    20    1    1    0     110.144    108.659      1.485      0.049      1.021
 C5   C7 #8      O1    20    1    6    0     110.303    108.202      2.101      0.123      1.293
 C5   C7 #8      H4    20    1    5    0     109.935    111.000     -1.065      0.018      0.706
 C8   C7 #8      O1     1    1    6    0     108.478    108.133      0.345      0.003      0.992
 C8   C7 #8      H4     1    1    5    0     109.655    110.549     -0.894      0.011      0.636
 O1   C7 #8      H4     6    1    5    0     108.287    108.577     -0.290      0.001      0.781
 C7   C8 #9      H5     1    1    5    0     110.560    110.549      0.011      0.000      0.636
 C7   C8 #9      H6     1    1    5    0     111.040    110.549      0.491      0.003      0.636
 C7   C8 #9      H7     1    1    5    0     111.346    110.549      0.797      0.009      0.636
 H5   C8 #9      H6     5    1    5    0     106.819    108.836     -2.017      0.047      0.516
 H5   C8 #9      H7     5    1    5    0     108.702    108.836     -0.134      0.000      0.516
 H6   C8 #9      H7     5    1    5    0     108.222    108.836     -0.614      0.004      0.516
 C7   O1 #10     H17    1    6   21    0     107.436    106.503      0.933      0.015      0.793
 C1   O2 #11     C9     1    6    1    0     112.705    106.926      5.779      0.841      1.197
 O2   C9 #12     H18    6    1    5    0     111.012    108.577      2.435      0.100      0.781
 O2   C9 #12     H19    6    1    5    0     110.214    108.577      1.637      0.045      0.781
 O2   C9 #12     H20    6    1    5    0     108.282    108.577     -0.295      0.001      0.781
 H18  C9 #12     H19    5    1    5    0     110.140    108.836      1.304      0.019      0.516
 H18  C9 #12     H20    5    1    5    0     108.604    108.836     -0.232      0.001      0.516
 H19  C9 #12     H20    5    1    5    0     108.518    108.836     -0.318      0.001      0.516
 C2   S1 #13     C10    2   15   37    0     100.523     96.942      3.581      0.373      1.362
 S1   C10 #14    N2    15   37   38    0     116.544    119.421     -2.877      0.190      1.027
 S1   C10 #14    N3    15   37   38    0     118.982    119.421     -0.439      0.004      1.027
 N2   C10 #14    N3    38   37   38    0     124.473    128.938     -4.465      0.327      0.725
 C10  N2 #15     C11   37   38   37    0     116.588    115.406      1.182      0.033      1.085
 N2   C11 #16    C12   38   37   37    0     123.503    126.139     -2.636      0.092      0.596
 N2   C11 #16    H8    38   37    5    0     115.246    115.588     -0.342      0.002      0.693
 C12  C11 #16    H8    37   37    5    0     121.250    120.571      0.679      0.006      0.563
 C11  C12 #17    C13   37   37   37    0     115.464    119.977     -4.513      0.308      0.669
 C11  C12 #17    H9    37   37    5    0     122.221    120.571      1.650      0.033      0.563
 C13  C12 #17    H9    37   37    5    0     122.315    120.571      1.744      0.037      0.563
 C12  C13 #18    N3    37   37   38    0     123.547    126.139     -2.592      0.089      0.596
 C12  C13 #18    H10   37   37    5    0     121.105    120.571      0.534      0.004      0.563
 N3   C13 #18    H10   38   37    5    0     115.347    115.588     -0.241      0.001      0.693
 C10  N3 #19     C13   37   38   37    0     116.410    115.406      1.004      0.024      1.085
 C3   C14 #20    O3     2    3    7    1     125.277    122.623      2.654      0.142      0.936
 C3   C14 #20    O4     2    3    6    1     109.562    106.510      3.052      0.186      0.932
 O3   C14 #20    O4     7    3    6    0     125.139    124.425      0.714      0.013      1.155
 C14  O4 #22     C15    3    6    1    0     115.286    108.055      7.231      1.005      0.923
 O4   C15 #23    C16    6    1   37    0     111.101    107.978      3.123      0.184      0.878
 O4   C15 #23    H11    6    1    5    0     111.088    108.577      2.511      0.106      0.781
 O4   C15 #23    H12    6    1    5    0     107.393    108.577     -1.184      0.024      0.781
 C16  C15 #23    H11   37    1    5    0     112.228    109.491      2.737      0.101      0.627
 C16  C15 #23    H12   37    1    5    0     108.628    109.491     -0.863      0.010      0.627
 H11  C15 #23    H12    5    1    5    0     106.131    108.836     -2.705      0.084      0.516
 C15  C16 #24    C17    1   37   37    0     120.496    120.419      0.077      0.000      0.803
 C15  C16 #24    C21    1   37   37    0     120.284    120.419     -0.135      0.000      0.803
 C17  C16 #24    C21   37   37   37    0     119.220    119.977     -0.757      0.008      0.669
 C16  C17 #25    C18   37   37   37    0     120.552    119.977      0.575      0.005      0.669
 C16  C17 #25    H13   37   37    5    0     120.229    120.571     -0.342      0.001      0.563
 C18  C17 #25    H13   37   37    5    0     119.210    120.571     -1.361      0.023      0.563
 C17  C18 #26    C19   37   37   37    0     119.526    119.977     -0.451      0.003      0.669
 C17  C18 #26    H14   37   37    5    0     119.085    120.571     -1.486      0.028      0.563
 C19  C18 #26    H14   37   37    5    0     121.387    120.571      0.816      0.008      0.563
 C18  C19 #27    C20   37   37   37    0     120.577    119.977      0.600      0.005      0.669
 C18  C19 #27    N4    37   37   45    0     119.707    112.337      7.370      1.258      1.114
 C20  C19 #27    N4    37   37   45    0     119.715    112.337      7.378      1.261      1.114
 C19  C20 #28    C21   37   37   37    0     119.426    119.977     -0.551      0.004      0.669
 C19  C20 #28    H15   37   37    5    0     121.581    120.571      1.010      0.013      0.563
 C21  C20 #28    H15   37   37    5    0     118.987    120.571     -1.584      0.031      0.563
 C16  C21 #29    C20   37   37   37    0     120.699    119.977      0.722      0.008      0.669
 C16  C21 #29    H16   37   37    5    0     120.018    120.571     -0.553      0.004      0.563
 C20  C21 #29    H16   37   37    5    0     119.262    120.571     -1.309      0.021      0.563
 C19  N4 #30     O5    37   45   32    0     117.783    117.857     -0.074      0.000      1.298
 C19  N4 #30     O6    37   45   32    0     117.869    117.857      0.012      0.000      1.298
 O5   N4 #30     O6    32   45   32    0     124.347    128.036     -3.689      0.449      1.467

     TOTAL ANGLE STRAIN ENERGY =    20.1992


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4     2    1   20    0     102.283     -5.165      0.026     -0.102      0.300
 C4   C1 #1      C2    20    1    2    0     102.283     -5.165      0.031     -0.122      0.300
 C2   C1 #1      O2     2    1    6    0     111.386      2.687      0.026      0.032      0.183
 O2   C1 #1      C2     6    1    2    0     111.386      2.687      0.008      0.022      0.387
 C2   C1 #1      H1     2    1    5    0     111.810      1.518      0.026      0.023      0.234
 H1   C1 #1      C2     5    1    2    0     111.810      1.518      0.004      0.001      0.088
 C4   C1 #1      O2    20    1    6    0     109.184      0.982      0.031      0.023      0.300
 O2   C1 #1      C4     6    1   20    0     109.184      0.982      0.008      0.006      0.300
 C4   C1 #1      H1    20    1    5    0     109.604     -1.396      0.031     -0.036      0.327
 H1   C1 #1      C4     5    1   20    0     109.604     -1.396      0.004     -0.001      0.069
 O2   C1 #1      H1     6    1    5    0     112.101      3.524      0.008      0.032      0.436
 H1   C1 #1      O2     5    1    6    0     112.101      3.524      0.004      0.000      0.013
 C1   C2 #2      C3     1    2    2    0     111.100    -11.041      0.026     -0.147      0.203
 C3   C2 #2      C1     2    2    1    0     111.100    -11.041      0.011     -0.063      0.207
 C1   C2 #2      S1     1    2   15    0     121.407      1.942      0.026      0.038      0.300
 S1   C2 #2      C1    15    2    1    0     121.407      1.942      0.004      0.009      0.500
 C3   C2 #2      S1     2    2   15    0     127.473      5.920      0.011      0.049      0.300
 S1   C2 #2      C3    15    2    2    0     127.473      5.920      0.004      0.027      0.500
 C2   C3 #3      N1     2    2   10    0     112.412     -8.416      0.011     -0.070      0.300
 N1   C3 #3      C2    10    2    2    0     112.412     -8.416      0.024     -0.153      0.300
 C2   C3 #3      C14    2    2    3    2     126.905     15.608      0.011      0.067      0.155
 C14  C3 #3      C2     3    2    2    2     126.905     15.608      0.026      0.113      0.112
 N1   C3 #3      C14   10    2    3    1     120.680      4.982      0.024      0.090      0.300
 C14  C3 #3      N1     3    2   10    1     120.680      4.982      0.026      0.096      0.300
 C3   N1 #4      C4     2   10   20    0     108.159     -3.385      0.024     -0.061      0.300
 C4   N1 #4      C3    20   10    2    0     108.159     -3.385      0.036     -0.093      0.300
 C3   N1 #4      C6     2   10    3    0     120.016     -0.687      0.024     -0.012      0.300
 C6   N1 #4      C3     3   10    2    0     120.016     -0.687      0.002     -0.001      0.300
 C4   N1 #4      C6    20   10    3    4      94.330      0.981      0.036      0.027      0.300
 C6   N1 #4      C4     3   10   20    4      94.330      0.981      0.002      0.002      0.300
 C1   C4 #5      N1     1   20   10    0     106.030     -4.027      0.031     -0.095      0.300
 N1   C4 #5      C1    10   20    1    0     106.030     -4.027      0.036     -0.110      0.300
 C1   C4 #5      C5     1   20   20    0     123.314     10.001      0.031      0.141      0.179
 C5   C4 #5      C1    20   20    1    0     123.314     10.001      0.033      0.003      0.004
 C1   C4 #5      H2     1   20    5    0     111.429     -2.628      0.031     -0.060      0.290
 H2   C4 #5      C1     5   20    1    0     111.429     -2.628      0.005     -0.003      0.098
 N1   C4 #5      C5    10   20   20    4      87.189     -0.308      0.036     -0.008      0.300
 C5   C4 #5      N1    20   20   10    4      87.189     -0.308      0.033     -0.008      0.300
 N1   C4 #5      H2    10   20    5    0     110.448     -1.562      0.036     -0.043      0.300
 H2   C4 #5      N1     5   20   10    0     110.448     -1.562      0.005     -0.002      0.100
 C5   C4 #5      H2    20   20    5    0     114.585      0.645      0.033      0.004      0.079
 H2   C4 #5      C5     5   20   20    0     114.585      0.645      0.005      0.001      0.101
 C4   C5 #6      C6    20   20    3    4      85.671     -3.290      0.033     -0.120      0.437
 C6   C5 #6      C4     3   20   20    4      85.671     -3.290      0.001     -0.007      0.607
 C4   C5 #6      C7    20   20    1    0     119.112      5.799      0.033      0.002      0.004
 C7   C5 #6      C4     1   20   20    0     119.112      5.799      0.015      0.040      0.179
 C4   C5 #6      H3    20   20    5    0     114.180      0.240      0.033      0.002      0.079
 H3   C5 #6      C4     5   20   20    0     114.180      0.240      0.006      0.000      0.101
 C6   C5 #6      C7     3   20    1    0     115.959      1.019      0.001      0.001      0.300
 C7   C5 #6      C6     1   20    3    0     115.959      1.019      0.015      0.012      0.300
 C6   C5 #6      H3     3   20    5    0     109.598     -3.391      0.001      0.001     -0.049
 H3   C5 #6      C6     5   20    3    0     109.598     -3.391      0.006     -0.009      0.171
 C7   C5 #6      H3     1   20    5    0     110.161     -3.896      0.015     -0.044      0.290
 H3   C5 #6      C7     5   20    1    0     110.161     -3.896      0.006     -0.006      0.098
 N1   C6 #7      C5    10    3   20    4      92.798      0.074      0.002      0.000      0.300
 C5   C6 #7      N1    20    3   10    4      92.798      0.074      0.001      0.000      0.300
 N1   C6 #7      O7    10    3    7    0     132.048      4.896      0.002      0.009      0.353
 O7   C6 #7      N1     7    3   10    0     132.048      4.896     -0.011     -0.107      0.771
 C5   C6 #7      O7    20    3    7    0     134.881      5.389      0.001     -0.004     -0.181
 O7   C6 #7      C5     7    3   20    0     134.881      5.389     -0.011     -0.133      0.865
 C5   C7 #8      C8    20    1    1    0     110.144      1.485      0.015      0.017      0.300
 C8   C7 #8      C5     1    1   20    0     110.144      1.485      0.014      0.016      0.300
 C5   C7 #8      O1    20    1    6    0     110.303      2.101      0.015      0.024      0.300
 O1   C7 #8      C5     6    1   20    0     110.303      2.101      0.007      0.011      0.300
 C5   C7 #8      H4    20    1    5    0     109.935     -1.065      0.015     -0.013      0.327
 H4   C7 #8      C5     5    1   20    0     109.935     -1.065      0.003     -0.001      0.069
 C8   C7 #8      O1     1    1    6    0     108.478      0.345      0.014      0.002      0.173
 O1   C7 #8      C8     6    1    1    0     108.478      0.345      0.007      0.002      0.417
 C8   C7 #8      H4     1    1    5    0     109.655     -0.894      0.014     -0.007      0.227
 H4   C7 #8      C8     5    1    1    0     109.655     -0.894      0.003      0.000      0.070
 O1   C7 #8      H4     6    1    5    0     108.287     -0.290      0.007     -0.002      0.436
 H4   C7 #8      O1     5    1    6    0     108.287     -0.290      0.003      0.000      0.013
 C7   C8 #9      H5     1    1    5    0     110.560      0.011      0.014      0.000      0.227
 H5   C8 #9      C7     5    1    1    0     110.560      0.011      0.002      0.000      0.070
 C7   C8 #9      H6     1    1    5    0     111.040      0.491      0.014      0.004      0.227
 H6   C8 #9      C7     5    1    1    0     111.040      0.491      0.003      0.000      0.070
 C7   C8 #9      H7     1    1    5    0     111.346      0.797      0.014      0.006      0.227
 H7   C8 #9      C7     5    1    1    0     111.346      0.797      0.001      0.000      0.070
 H5   C8 #9      H6     5    1    5    0     106.819     -2.017      0.002     -0.001      0.115
 H6   C8 #9      H5     5    1    5    0     106.819     -2.017      0.003     -0.002      0.115
 H5   C8 #9      H7     5    1    5    0     108.702     -0.134      0.002      0.000      0.115
 H7   C8 #9      H5     5    1    5    0     108.702     -0.134      0.001      0.000      0.115
 H6   C8 #9      H7     5    1    5    0     108.222     -0.614      0.003     -0.001      0.115
 H7   C8 #9      H6     5    1    5    0     108.222     -0.614      0.001      0.000      0.115
 C7   O1 #10     H17    1    6   21    0     107.436      0.933      0.007      0.004      0.256
 H17  O1 #10     C7    21    6    1    0     107.436      0.933      0.002      0.001      0.143
 C1   O2 #11     C9     1    6    1    0     112.705      5.779      0.008      0.037      0.309
 C9   O2 #11     C1     1    6    1    0     112.705      5.779      0.004      0.016      0.309
 O2   C9 #12     H18    6    1    5    0     111.012      2.435      0.004      0.010      0.436
 H18  C9 #12     O2     5    1    6    0     111.012      2.435      0.001      0.000      0.013
 O2   C9 #12     H19    6    1    5    0     110.214      1.637      0.004      0.006      0.436
 H19  C9 #12     O2     5    1    6    0     110.214      1.637      0.001      0.000      0.013
 O2   C9 #12     H20    6    1    5    0     108.282     -0.295      0.004     -0.001      0.436
 H20  C9 #12     O2     5    1    6    0     108.282     -0.295      0.000      0.000      0.013
 H18  C9 #12     H19    5    1    5    0     110.140      1.304      0.001      0.000      0.115
 H19  C9 #12     H18    5    1    5    0     110.140      1.304      0.001      0.001      0.115
 H18  C9 #12     H20    5    1    5    0     108.604     -0.232      0.001      0.000      0.115
 H20  C9 #12     H18    5    1    5    0     108.604     -0.232      0.000      0.000      0.115
 H19  C9 #12     H20    5    1    5    0     108.518     -0.318      0.001      0.000      0.115
 H20  C9 #12     H19    5    1    5    0     108.518     -0.318      0.000      0.000      0.115
 C2   S1 #13     C10    2   15   37    0     100.523      3.581      0.004      0.010      0.300
 C10  S1 #13     C2    37   15    2    0     100.523      3.581      0.015      0.042      0.300
 S1   C10 #14    N2    15   37   38    0     116.544     -2.877      0.015     -0.056      0.500
 N2   C10 #14    S1    38   37   15    0     116.544     -2.877      0.011     -0.024      0.300
 S1   C10 #14    N3    15   37   38    0     118.982     -0.439      0.015     -0.008      0.500
 N3   C10 #14    S1    38   37   15    0     118.982     -0.439      0.015     -0.005      0.300
 N2   C10 #14    N3    38   37   38    0     124.473     -4.465      0.011      0.063     -0.516
 N3   C10 #14    N2    38   37   38    0     124.473     -4.465      0.015      0.087     -0.516
 C10  N2 #15     C11   37   38   37    0     116.588      1.182      0.011     -0.011     -0.342
 C11  N2 #15     C10   37   38   37    0     116.588      1.182      0.012     -0.013     -0.342
 N2   C11 #16    C12   38   37   37    0     123.503     -2.636      0.012      0.038     -0.466
 C12  C11 #16    N2    37   37   38    0     123.503     -2.636      0.000     -0.001     -0.424
 N2   C11 #16    H8    38   37    5    0     115.246     -0.342      0.012     -0.004      0.389
 H8   C11 #16    N2     5   37   38    0     115.246     -0.342      0.002     -0.001      0.267
 C12  C11 #16    H8    37   37    5    0     121.250      0.679      0.000      0.000      0.250
 H8   C11 #16    C12    5   37   37    0     121.250      0.679      0.002      0.001      0.279
 C11  C12 #17    C13   37   37   37    0     115.464     -4.513      0.000     -0.002     -0.411
 C13  C12 #17    C11   37   37   37    0     115.464     -4.513      0.000     -0.002     -0.411
 C11  C12 #17    H9    37   37    5    0     122.221      1.650      0.000      0.000      0.250
 H9   C12 #17    C11    5   37   37    0     122.221      1.650     -0.003     -0.003      0.279
 C13  C12 #17    H9    37   37    5    0     122.315      1.744      0.000      0.000      0.250
 H9   C12 #17    C13    5   37   37    0     122.315      1.744     -0.003     -0.004      0.279
 C12  C13 #18    N3    37   37   38    0     123.547     -2.592      0.000     -0.001     -0.424
 N3   C13 #18    C12   38   37   37    0     123.547     -2.592      0.013      0.040     -0.466
 C12  C13 #18    H10   37   37    5    0     121.105      0.534      0.000      0.000      0.250
 H10  C13 #18    C12    5   37   37    0     121.105      0.534      0.002      0.001      0.279
 N3   C13 #18    H10   38   37    5    0     115.347     -0.241      0.013     -0.003      0.389
 H10  C13 #18    N3     5   37   38    0     115.347     -0.241      0.002      0.000      0.267
 C10  N3 #19     C13   37   38   37    0     116.410      1.004      0.015     -0.013     -0.342
 C13  N3 #19     C10   37   38   37    0     116.410      1.004      0.013     -0.011     -0.342
 C3   C14 #20    O3     2    3    7    1     125.277      2.654      0.026      0.037      0.214
 O3   C14 #20    C3     7    3    2    1     125.277      2.654     -0.001     -0.003      0.794
 C3   C14 #20    O4     2    3    6    1     109.562      3.052      0.026      0.084      0.429
 O4   C14 #20    C3     6    3    2    1     109.562      3.052      0.004      0.015      0.473
 O3   C14 #20    O4     7    3    6    0     125.139      0.714     -0.001     -0.001      0.578
 O4   C14 #20    O3     6    3    7    0     125.139      0.714      0.004      0.004      0.494
 C14  O4 #22     C15    3    6    1    0     115.286      7.231      0.004      0.018      0.252
 C15  O4 #22     C14    1    6    3    0     115.286      7.231      0.013     -0.036     -0.153
 O4   C15 #23    C16    6    1   37    0     111.101      3.123      0.013      0.032      0.310
 C16  C15 #23    O4    37    1    6    0     111.101      3.123      0.024      0.030      0.160
 O4   C15 #23    H11    6    1    5    0     111.088      2.511      0.013      0.036      0.436
 H11  C15 #23    O4     5    1    6    0     111.088      2.511      0.004      0.000      0.013
 O4   C15 #23    H12    6    1    5    0     107.393     -1.184      0.013     -0.017      0.436
 H12  C15 #23    O4     5    1    6    0     107.393     -1.184      0.003      0.000      0.013
 C16  C15 #23    H11   37    1    5    0     112.228      2.737      0.024      0.048      0.287
 H11  C15 #23    C16    5    1   37    0     112.228      2.737      0.004      0.002      0.074
 C16  C15 #23    H12   37    1    5    0     108.628     -0.863      0.024     -0.015      0.287
 H12  C15 #23    C16    5    1   37    0     108.628     -0.863      0.003     -0.001      0.074
 H11  C15 #23    H12    5    1    5    0     106.131     -2.705      0.004     -0.003      0.115
 H12  C15 #23    H11    5    1    5    0     106.131     -2.705      0.003     -0.003      0.115
 C15  C16 #24    C17    1   37   37    0     120.496      0.077      0.024      0.002      0.485
 C17  C16 #24    C15   37   37    1    0     120.496      0.077      0.029      0.002      0.311
 C15  C16 #24    C21    1   37   37    0     120.284     -0.135      0.024     -0.004      0.485
 C21  C16 #24    C15   37   37    1    0     120.284     -0.135      0.029     -0.003      0.311
 C17  C16 #24    C21   37   37   37    0     119.220     -0.757      0.029      0.022     -0.411
 C21  C16 #24    C17   37   37   37    0     119.220     -0.757      0.029      0.023     -0.411
 C16  C17 #25    C18   37   37   37    0     120.552      0.575      0.029     -0.017     -0.411
 C18  C17 #25    C16   37   37   37    0     120.552      0.575      0.023     -0.014     -0.411
 C16  C17 #25    H13   37   37    5    0     120.229     -0.342      0.029     -0.006      0.250
 H13  C17 #25    C16    5   37   37    0     120.229     -0.342      0.005     -0.001      0.279
 C18  C17 #25    H13   37   37    5    0     119.210     -1.361      0.023     -0.020      0.250
 H13  C17 #25    C18    5   37   37    0     119.210     -1.361      0.005     -0.005      0.279
 C17  C18 #26    C19   37   37   37    0     119.526     -0.451      0.023      0.011     -0.411
 C19  C18 #26    C17   37   37   37    0     119.526     -0.451      0.027      0.012     -0.411
 C17  C18 #26    H14   37   37    5    0     119.085     -1.486      0.023     -0.022      0.250
 H14  C18 #26    C17    5   37   37    0     119.085     -1.486      0.004     -0.004      0.279
 C19  C18 #26    H14   37   37    5    0     121.387      0.816      0.027      0.014      0.250
 H14  C18 #26    C19    5   37   37    0     121.387      0.816      0.004      0.002      0.279
 C18  C19 #27    C20   37   37   37    0     120.577      0.600      0.027     -0.016     -0.411
 C20  C19 #27    C18   37   37   37    0     120.577      0.600      0.025     -0.016     -0.411
 C18  C19 #27    N4    37   37   45    0     119.707      7.370      0.027      0.147      0.300
 N4   C19 #27    C18   45   37   37    0     119.707      7.370      0.037      0.203      0.300
 C20  C19 #27    N4    37   37   45    0     119.715      7.378      0.025      0.141      0.300
 N4   C19 #27    C20   45   37   37    0     119.715      7.378      0.037      0.203      0.300
 C19  C20 #28    C21   37   37   37    0     119.426     -0.551      0.025      0.014     -0.411
 C21  C20 #28    C19   37   37   37    0     119.426     -0.551      0.023      0.013     -0.411
 C19  C20 #28    H15   37   37    5    0     121.581      1.010      0.025      0.016      0.250
 H15  C20 #28    C19    5   37   37    0     121.581      1.010      0.004      0.003      0.279
 C21  C20 #28    H15   37   37    5    0     118.987     -1.584      0.023     -0.022      0.250
 H15  C20 #28    C21    5   37   37    0     118.987     -1.584      0.004     -0.004      0.279
 C16  C21 #29    C20   37   37   37    0     120.699      0.722      0.029     -0.022     -0.411
 C20  C21 #29    C16   37   37   37    0     120.699      0.722      0.023     -0.017     -0.411
 C16  C21 #29    H16   37   37    5    0     120.018     -0.553      0.029     -0.010      0.250
 H16  C21 #29    C16    5   37   37    0     120.018     -0.553      0.006     -0.002      0.279
 C20  C21 #29    H16   37   37    5    0     119.262     -1.309      0.023     -0.019      0.250
 H16  C21 #29    C20    5   37   37    0     119.262     -1.309      0.006     -0.005      0.279
 C19  N4 #30     O5    37   45   32    0     117.783     -0.074      0.037     -0.002      0.300
 O5   N4 #30     C19   32   45   37    0     117.783     -0.074      0.007      0.000      0.300
 C19  N4 #30     O6    37   45   32    0     117.869      0.012      0.037      0.000      0.300
 O6   N4 #30     C19   32   45   37    0     117.869      0.012      0.007      0.000      0.300
 O5   N4 #30     O6    32   45   32    0     124.347     -3.689      0.007     -0.019      0.300
 O6   N4 #30     O5    32   45   32    0     124.347     -3.689      0.007     -0.019      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2912


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   S1 #13         1  2  2 15        -1.284       0.001      0.020
 C1   C2   S1   C3 #3          1  2 15  2         1.404       0.001      0.020
 C3   C2   S1   C1 #1          2  2 15  1        -1.510       0.001      0.020
 C2   C3   N1   C14 #20        2  2 10  3        -0.492       0.000      0.020
 C2   C3   C14  N1 #4          2  2  3 10         0.569       0.000      0.020
 N1   C3   C14  C2 #2         10  2  3  2        -0.529       0.000      0.020
 C3   N1   C4   C6 #7          2 10 20  3        56.195      -1.385     -0.020
 C3   N1   C6   C4 #5          2 10  3 20       -65.760      -1.896     -0.020
 C4   N1   C6   C3 #3         20 10  3  2        52.355      -1.202     -0.020
 N1   C6   C5   O7 #33        10  3 20  7         4.060       0.047      0.129
 N1   C6   O7   C5 #6         10  3  7 20        -5.465       0.084      0.129
 C5   C6   O7   N1 #4         20  3  7 10         5.728       0.093      0.129
 S1   C10  N2   N3 #19        15 37 38 38         0.357       0.000      0.035
 S1   C10  N3   N2 #15        15 37 38 38        -0.365       0.000      0.035
 N2   C10  N3   S1 #13        38 37 38 15         0.387       0.000      0.035
 N2   C11  C12  H8 #41        38 37 37  5         0.163       0.000      0.046
 N2   C11  H8   C12 #17       38 37  5 37        -0.150       0.000      0.046
 C12  C11  H8   N2 #15        37 37  5 38         0.159       0.000      0.046
 C11  C12  C13  H9 #42        37 37 37  5         0.156       0.000      0.015
 C11  C12  H9   C13 #18       37 37  5 37        -0.167       0.000      0.015
 C13  C12  H9   C11 #16       37 37  5 37         0.167       0.000      0.015
 C12  C13  N3   H10 #43       37 37 38  5         0.129       0.000      0.046
 C12  C13  H10  N3 #19        37 37  5 38        -0.126       0.000      0.046
 N3   C13  H10  C12 #17       38 37  5 37         0.119       0.000      0.046
 C3   C14  O3   O4 #22         2  3  7  6         1.547       0.007      0.127
 C3   C14  O4   O3 #21         2  3  6  7        -1.341       0.005      0.127
 O3   C14  O4   C3 #3          7  3  6  2         1.545       0.007      0.127
 C15  C16  C17  C21 #29        1 37 37 37        -0.270       0.000      0.040
 C15  C16  C21  C17 #25        1 37 37 37         0.270       0.000      0.040
 C17  C16  C21  C15 #23       37 37 37  1        -0.267       0.000      0.040
 C16  C17  C18  H13 #46       37 37 37  5         0.991       0.000      0.015
 C16  C17  H13  C18 #26       37 37  5 37        -0.988       0.000      0.015
 C18  C17  H13  C16 #24       37 37  5 37         0.978       0.000      0.015
 C17  C18  C19  H14 #47       37 37 37  5         0.494       0.000      0.015
 C17  C18  H14  C19 #27       37 37  5 37        -0.491       0.000      0.015
 C19  C18  H14  C17 #25       37 37  5 37         0.503       0.000      0.015
 C18  C19  C20  N4 #30        37 37 37 45         0.109       0.000      0.035
 C18  C19  N4   C20 #28       37 37 45 37        -0.108       0.000      0.035
 C20  C19  N4   C18 #26       37 37 45 37         0.108       0.000      0.035
 C19  C20  C21  H15 #48       37 37 37  5         0.706       0.000      0.015
 C19  C20  H15  C21 #29       37 37  5 37        -0.722       0.000      0.015
 C21  C20  H15  C19 #27       37 37  5 37         0.703       0.000      0.015
 C16  C21  C20  H16 #49       37 37 37  5        -1.450       0.001      0.015
 C16  C21  H16  C20 #28       37 37  5 37         1.440       0.001      0.015
 C20  C21  H16  C16 #24       37 37  5 37        -1.429       0.001      0.015
 C19  N4   O5   O6 #32        37 45 32 32         0.392       0.001      0.150
 C19  N4   O6   O5 #31        37 45 32 32        -0.392       0.001      0.150
 O5   N4   O6   C19 #27       32 45 32 37         0.420       0.001      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -4.2312


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      N1        1   2   2  10     5       1.054     0.004   0.000  12.000   0.000
 C1   C2 #2      C3 #3      C14       1   2   2   3     0    -179.561     0.001   0.000  12.000   0.000
 C1   C2 #2      S1 #13     C10       1   2  15  37     0     -70.477     1.264   0.000   1.423   0.000
 C1   C4 #5      N1 #4      C3        1  20  10   2     5      -0.490     0.000   0.000   0.000   0.000
 C1   C4 #5      N1 #4      C6        1  20  10   3     0     123.070     0.000   0.000   0.000   0.000
 C1   C4 #5      C5 #6      C6        1  20  20   3     0    -106.612     0.176   0.000   0.000   0.200
 C1   C4 #5      C5 #6      C7        1  20  20   1     0     135.982     0.167   0.000   0.000   0.200
 C1   C4 #5      C5 #6      H3        1  20  20   5     0       2.945     0.412   0.067   0.081   0.347
 C1   O2 #11     C9 #12     H18       1   6   1   5     0     -59.314     0.667   0.571   0.319   0.570
 C1   O2 #11     C9 #12     H19       1   6   1   5     0      62.995     0.672   0.571   0.319   0.570
 C1   O2 #11     C9 #12     H20       1   6   1   5     0    -178.444     0.001   0.571   0.319   0.570
 C2   C1 #1      C4 #5      N1        2   1  20  10     5       1.009     0.350   0.000   0.000   0.350
 C2   C1 #1      C4 #5      C5        2   1  20  20     0      98.350     0.249   0.000   0.000   0.350
 C2   C1 #1      C4 #5      H2        2   1  20   5     0    -119.206     0.350   0.000   0.000   0.350
 C2   C1 #1      O2 #11     C9        2   1   6   1     0     112.864     0.193   0.000   0.000   0.200
 C2   C3 #3      N1 #4      C4        2   2  10  20     0      -0.334     0.000   0.000   6.000   0.000
 C2   C3 #3      N1 #4      C6        2   2  10   3     0    -106.669     5.506   0.000   6.000   0.000
 C2   C3 #3      C14 #20    O3        2   2   3   7     1      14.538     0.481   0.362   1.978   0.000
 C2   C3 #3      C14 #20    O4        2   2   3   6     1    -163.820     0.111  -0.143   1.466   0.000
 C2   S1 #13     C10 #14    N2        2  15  37  38     0     158.881     0.169   0.000   1.300   0.000
 C2   S1 #13     C10 #14    N3        2  15  37  38     0     -20.711     0.163   0.000   1.300   0.000
 C3   C2 #2      C1 #1      C4        2   2   1  20     5      -1.267    -0.649   0.000   0.000  -0.650
 C3   C2 #2      C1 #1      O2        2   2   1   6     0     115.248    -0.602   0.425   0.168  -0.875
 C3   C2 #2      C1 #1      H1        2   2   1   5     0    -118.459    -0.720   0.501  -0.410  -0.535
 C3   C2 #2      S1 #13     C10       2   2  15  37     0     107.754     1.291   0.000   1.423   0.000
 C3   N1 #4      C4 #5      C5        2  10  20  20     0    -124.409     0.000   0.000   0.000   0.000
 C3   N1 #4      C4 #5      H2        2  10  20   5     0     120.362     0.000   0.000   0.000   0.000
 C3   N1 #4      C6 #7      C5        2  10   3  20     0     114.737     4.949   0.000   6.000   0.000
 C3   N1 #4      C6 #7      O7        2  10   3   7     0     -59.791     4.481   0.000   6.000   0.000
 C3   C14 #20    O4 #22     C15       2   3   6   1     2    -178.721     0.003   0.000   5.500   0.000
 N1   C3 #3      C2 #2      S1       10   2   2  15     0    -177.328     0.026   0.000  12.000   0.000
 N1   C3 #3      C14 #20    O3       10   2   3   7     1    -166.124     0.144   0.000   2.500   0.000
 N1   C3 #3      C14 #20    O4       10   2   3   6     1      15.519     0.179   0.000   2.500   0.000
 N1   C4 #5      C1 #1      O2       10  20   1   6     0    -117.082     0.348   0.000   0.000   0.350
 N1   C4 #5      C1 #1      H1       10  20   1   5     0     119.771     0.350   0.000   0.000   0.350
 N1   C4 #5      C5 #6      C6       10  20  20   3     4       0.760     0.000   0.000   0.000   0.000
 N1   C4 #5      C5 #6      C7       10  20  20   1     0    -116.646     0.198   0.000   0.000   0.200
 N1   C4 #5      C5 #6      H3       10  20  20   5     0     110.317     0.187   0.000   0.000   0.200
 N1   C6 #7      C5 #6      C4       10   3  20  20     4      -0.828    -0.300   0.000   0.000  -0.300
 N1   C6 #7      C5 #6      C7       10   3  20   1     0     119.558    -0.300   0.000   0.000  -0.300
 N1   C6 #7      C5 #6      H3       10   3  20   5     0    -114.975    -0.295   0.000   0.000  -0.300
 C4   C1 #1      C2 #2      S1       20   1   2  15     0     177.228     0.000   0.000   0.000   0.000
 C4   C1 #1      O2 #11     C9       20   1   6   1     0    -134.917     0.171   0.000   0.000   0.200
 C4   N1 #4      C3 #3      C14      20  10   2   3     2    -179.761     0.000   0.000   6.000   0.000
 C4   N1 #4      C6 #7      C5       20  10   3  20     4       0.865     0.001   0.000   6.000   0.000
 C4   N1 #4      C6 #7      O7       20  10   3   7     0    -173.664     0.073   0.000   6.000   0.000
 C4   C5 #6      C6 #7      O7       20  20   3   7     0     173.438     0.000   0.000   0.000   0.000
 C4   C5 #6      C7 #8      C8       20  20   1   1     0     -79.268     0.082   0.000   0.000   0.350
 C4   C5 #6      C7 #8      O1       20  20   1   6     0      40.445     0.084   0.000   0.000   0.350
 C4   C5 #6      C7 #8      H4       20  20   1   5     0     159.791     0.092   0.000   0.000   0.361
 C5   C4 #5      C1 #1      O2       20  20   1   6     0     -19.742     0.265   0.000   0.000   0.350
 C5   C4 #5      C1 #1      H1       20  20   1   5     0    -142.888     0.246   0.000   0.000   0.361
 C5   C4 #5      N1 #4      C6       20  20  10   3     4      -0.849     0.000   0.000   0.000   0.000
 C5   C7 #8      C8 #9      H5       20   1   1   5     0     179.526     0.000   0.000   0.000   0.300
 C5   C7 #8      C8 #9      H6       20   1   1   5     0      61.141     0.000   0.000   0.000   0.300
 C5   C7 #8      C8 #9      H7       20   1   1   5     0     -59.525     0.000   0.000   0.000   0.300
 C5   C7 #8      O1 #10     H17      20   1   6  21     0     168.564     0.017   0.000   0.000   0.200
 C6   N1 #4      C3 #3      C14       3  10   2   3     2      73.903     5.539   0.000   6.000   0.000
 C6   N1 #4      C4 #5      H2        3  10  20   5     0    -116.079     0.000   0.000   0.000   0.000
 C6   C5 #6      C4 #5      H2        3  20  20   5     0     111.995     0.079   0.000   0.000   0.083
 C6   C5 #6      C7 #8      C8        3  20   1   1     0    -179.349     0.000   0.000   0.000   0.350
 C6   C5 #6      C7 #8      O1        3  20   1   6     0     -59.635     0.000   0.000   0.000   0.350
 C6   C5 #6      C7 #8      H4        3  20   1   5     0      59.711     0.000   0.000   0.000   0.350
 C7   C5 #6      C4 #5      H2        1  20  20   5     0      -5.412     0.408   0.067   0.081   0.347
 C7   C5 #6      C6 #7      O7        1  20   3   7     0     -66.177     0.345   0.000   0.400   0.400
 C8   C7 #8      C5 #6      H3        1   1  20   5     0      55.472     0.005   0.000   0.000   0.350
 C8   C7 #8      O1 #10     H17       1   1   6  21     0     -70.719     0.259   0.000   0.270   0.237
 O1   C7 #8      C5 #6      H3        6   1  20   5     0     175.185     0.006   0.000   0.000   0.350
 O1   C7 #8      C8 #9      H5        6   1   1   5     0      58.711     0.286  -0.654   1.072   0.279
 O1   C7 #8      C8 #9      H6        6   1   1   5     0     -59.673     0.307  -0.654   1.072   0.279
 O1   C7 #8      C8 #9      H7        6   1   1   5     0     179.660     0.000  -0.654   1.072   0.279
 O2   C1 #1      C2 #2      S1        6   1   2  15     0     -66.257     0.000   0.000   0.000   0.000
 O2   C1 #1      C4 #5      H2        6   1  20   5     0     122.702     0.348   0.000   0.000   0.350
 C9   O2 #11     C1 #1      H1        1   6   1   5     0     -13.269     1.084   0.571   0.319   0.570
 S1   C2 #2      C1 #1      H1       15   2   1   5     0      60.036     0.000   0.000   0.000   0.000
 S1   C2 #2      C3 #3      C14      15   2   2   3     0       2.057     0.015   0.000  12.000   0.000
 S1   C10 #14    N2 #15     C11      15  37  38  37     0     179.073     0.002   0.000   7.000   0.000
 S1   C10 #14    N3 #19     C13      15  37  38  37     0    -178.935     0.002   0.000   7.000   0.000
 C10  N2 #15     C11 #16    C12      37  38  37  37     0       0.486     0.001   0.000   7.000   0.000
 C10  N2 #15     C11 #16    H8       37  38  37   5     0    -179.334     0.001   0.000   7.000   0.000
 C10  N3 #19     C13 #18    C12      37  38  37  37     0      -0.797     0.001   0.000   7.000   0.000
 C10  N3 #19     C13 #18    H10      37  38  37   5     0     179.060     0.002   0.000   7.000   0.000
 N2   C10 #14    N3 #19     C13      38  37  38  37     0       1.508     0.005   0.000   7.000   0.000
 N2   C11 #16    C12 #17    C13      38  37  37  37     0       0.133     0.000   0.000   7.000   0.000
 N2   C11 #16    C12 #17    H9       38  37  37   5     0    -179.682     0.000   0.000   7.000   0.000
 C11  N2 #15     C10 #14    N3       37  38  37  38     0      -1.360     0.004   0.000   7.000   0.000
 C11  C12 #17    C13 #18    N3       37  37  37  38     0       0.032     0.000   0.000   7.000   0.000
 C11  C12 #17    C13 #18    H10      37  37  37   5     0    -179.816     0.000   0.000   7.000   0.000
 C13  C12 #17    C11 #16    H8       37  37  37   5     0     179.942     0.000   0.000   7.000   0.000
 N3   C13 #18    C12 #17    H9       38  37  37   5     0     179.847     0.000   0.000   7.000   0.000
 C14  O4 #22     C15 #23    C16       3   6   1  37     0      84.462     0.071   0.000   0.000   0.200
 C14  O4 #22     C15 #23    H11       3   6   1   5     0     -41.227     0.433   0.572   0.000  -0.304
 C14  O4 #22     C15 #23    H12       3   6   1   5     0    -156.875    -0.075   0.572   0.000  -0.304
 O3   C14 #20    O4 #22     C15       7   3   6   1     0       2.919    -0.229   0.682   7.184  -0.935
 O4   C15 #23    C16 #24    C17       6   1  37  37     0    -123.061     0.149   0.000   0.000   0.150
 O4   C15 #23    C16 #24    C21       6   1  37  37     0      56.626     0.001   0.000   0.000   0.150
 C15  C16 #24    C17 #25    C18       1  37  37  37     0     179.796     0.000   0.000   7.000   0.000
 C15  C16 #24    C17 #25    H13       1  37  37   5     0       0.943     0.002   0.000   7.000   0.000
 C15  C16 #24    C21 #29    C20       1  37  37  37     0    -179.691     0.000   0.000   7.000   0.000
 C15  C16 #24    C21 #29    H16       1  37  37   5     0      -1.365     0.004   0.000   7.000   0.000
 C16  C17 #25    C18 #26    C19      37  37  37  37     0      -0.094     0.000   0.000   7.000   0.000
 C16  C17 #25    C18 #26    H14      37  37  37   5     0    -179.529     0.000   0.000   7.000   0.000
 C16  C21 #29    C20 #28    C19      37  37  37  37     0      -0.116     0.000   0.000   7.000   0.000
 C16  C21 #29    C20 #28    H15      37  37  37   5     0     179.077     0.002   0.000   7.000   0.000
 C17  C16 #24    C15 #23    H11      37  37   1   5     0       1.990     0.389   0.000  -0.420   0.391
 C17  C16 #24    C15 #23    H12      37  37   1   5     0     119.021     0.070   0.000  -0.420   0.391
 C17  C16 #24    C21 #29    C20      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C17  C16 #24    C21 #29    H16      37  37  37   5     0     178.326     0.006   0.000   7.000   0.000
 C17  C18 #26    C19 #27    C20      37  37  37  37     0      -0.024     0.000   0.000   7.000   0.000
 C17  C18 #26    C19 #27    N4       37  37  37  45     0    -179.899     0.000   0.000   7.000   0.000
 C18  C17 #25    C16 #24    C21      37  37  37  37     0       0.106     0.000   0.000   7.000   0.000
 C18  C19 #27    C20 #28    C21      37  37  37  37     0       0.128     0.000   0.000   7.000   0.000
 C18  C19 #27    C20 #28    H15      37  37  37   5     0    -179.043     0.002   0.000   7.000   0.000
 C18  C19 #27    N4 #30     O5       37  37  45  32     0       1.245     0.001   0.000   1.800   0.000
 C18  C19 #27    N4 #30     O6       37  37  45  32     0    -178.312     0.002   0.000   1.800   0.000
 C19  C18 #26    C17 #25    H13      37  37  37   5     0     178.771     0.003   0.000   7.000   0.000
 C19  C20 #28    C21 #29    H16      37  37  37   5     0    -178.454     0.005   0.000   7.000   0.000
 C20  C19 #27    C18 #26    H14      37  37  37   5     0     179.398     0.001   0.000   7.000   0.000
 C20  C19 #27    N4 #30     O5       37  37  45  32     0    -178.630     0.001   0.000   1.800   0.000
 C20  C19 #27    N4 #30     O6       37  37  45  32     0       1.813     0.002   0.000   1.800   0.000
 C21  C16 #24    C15 #23    H11      37  37   1   5     0    -178.323     0.000   0.000  -0.420   0.391
 C21  C16 #24    C15 #23    H12      37  37   1   5     0     -61.292    -0.323   0.000  -0.420   0.391
 C21  C16 #24    C17 #25    H13      37  37  37   5     0    -178.747     0.003   0.000   7.000   0.000
 C21  C20 #28    C19 #27    N4       37  37  37  45     0    -179.997     0.000   0.000   7.000   0.000
 N4   C19 #27    C18 #26    H14      45  37  37   5     0      -0.477     0.000   0.000   7.000   0.000
 N4   C19 #27    C20 #28    H15      45  37  37   5     0       0.832     0.001   0.000   7.000   0.000
 O7   C6 #7      C5 #6      H3        7   3  20   5     0      59.290     0.000   0.000   0.000  -0.131
 H1   C1 #1      C4 #5      H2        5   1  20   5     0      -0.444     0.344   0.000   0.000   0.344
 H2   C4 #5      C5 #6      H3        5  20  20   5     0    -138.449     0.333   0.000   0.000   0.424
 H3   C5 #6      C7 #8      H4        5  20   1   5     0     -65.469     0.007   0.000   0.000   0.344
 H4   C7 #8      C8 #9      H5        5   1   1   5     0     -59.366    -0.812   0.284  -1.386   0.314
 H4   C7 #8      C8 #9      H6        5   1   1   5     0    -177.750    -0.001   0.284  -1.386   0.314
 H4   C7 #8      C8 #9      H7        5   1   1   5     0      61.583    -0.862   0.284  -1.386   0.314
 H4   C7 #8      O1 #10     H17       5   1   6  21     0      48.223     0.375   0.596  -0.276   0.346
 H8   C11 #16    C12 #17    H9        5  37  37   5     0       0.127     0.000   0.000   7.000   0.000
 H9   C12 #17    C13 #18    H10       5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H13  C17 #25    C18 #26    H14       5  37  37   5     0      -0.665     0.001   0.000   7.000   0.000
 H15  C20 #28    C21 #29    H16       5  37  37   5     0       0.739     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    29.8667


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.971    50.933   118.682   -67.750   -32.891     6.929

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      C2 #2       3.433    0.134    0.539   -0.406   -0.141  4.075  0.067 
 C5 #6      C3 #3       3.145    0.696    1.409   -0.713    0.510  4.075  0.067 
 C6 #7      C1 #1       3.214    0.312    0.839   -0.527   18.412  3.961  0.068 
 C6 #7      C2 #2       3.237    0.486    1.101   -0.615   -1.626  4.095  0.067 
 C7 #8      C1 #1       3.966   -0.068    0.062   -0.129    7.262  3.938  0.068 
 C7 #8      C3 #3       4.514   -0.050    0.018   -0.068    2.514  4.075  0.067 
 C7 #8      N1 #4       3.273    0.170    0.617   -0.447   -8.269  3.914  0.070 
 C8 #9      C1 #1       4.281   -0.055    0.023   -0.078    0.000  3.938  0.068 
 C8 #9      N1 #4       4.383   -0.050    0.016   -0.066    0.000  3.914  0.070 
 C8 #9      C4 #5       3.321    0.133    0.544   -0.411    0.000  3.938  0.068 
 C8 #9      C6 #7       3.904   -0.067    0.082   -0.149    0.000  3.961  0.068 
 O1 #10     N1 #4       3.354   -0.012    0.278   -0.291   26.139  3.742  0.071 
 O1 #10     C4 #5       2.925    0.660    1.365   -0.705  -12.807  3.771  0.068 
 O1 #10     C6 #7       3.004    0.485    1.100   -0.616  -31.994  3.799  0.067 
 O2 #11     C3 #3       3.327    0.115    0.489   -0.374   -5.097  3.936  0.063 
 O2 #11     N1 #4       3.387   -0.026    0.247   -0.273   15.989  3.742  0.071 
 O2 #11     C5 #6       2.897    0.762    1.512   -0.750   -2.509  3.771  0.068 
 O2 #11     C6 #7       3.711   -0.066    0.091   -0.157  -28.532  3.799  0.067 
 O2 #11     C7 #8       4.093   -0.056    0.023   -0.079  -12.568  3.771  0.068 
 O2 #11     C8 #9       4.101   -0.055    0.023   -0.078    0.000  3.771  0.068 
 C9 #12     C2 #2       3.391    0.181    0.621   -0.439   -0.754  4.075  0.067 
 C9 #12     C3 #3       4.520   -0.050    0.017   -0.067    2.511  4.075  0.067 
 C9 #12     C4 #5       3.558   -0.022    0.241   -0.263    4.349  3.938  0.068 
 C9 #12     C5 #6       4.161   -0.061    0.033   -0.094    1.170  3.938  0.068 
 S1 #13     N1 #4       3.943   -0.113    0.258   -0.370    4.976  4.162  0.130 
 S1 #13     C4 #5       4.037   -0.122    0.200   -0.322   -2.777  4.180  0.128 
 S1 #13     C5 #6       5.064   -0.062    0.010   -0.072   -0.697  4.180  0.128 
 S1 #13     C6 #7       4.859   -0.080    0.019   -0.099   -7.904  4.198  0.129 
 S1 #13     O2 #11      3.304    0.500    1.384   -0.884    8.419  4.057  0.117 
 S1 #13     C9 #12      3.757   -0.029    0.485   -0.514   -4.946  4.180  0.128 
 C10 #14    C1 #1       3.354    0.231    0.702   -0.471   22.075  4.075  0.067 
 C10 #14    C3 #3       3.682    0.023    0.339   -0.316    5.942  4.193  0.068 
 C10 #14    N1 #4       4.669   -0.043    0.011   -0.054  -20.005  4.055  0.068 
 C10 #14    C4 #5       4.569   -0.048    0.015   -0.063   11.670  4.075  0.067 
 C10 #14    O2 #11      4.155   -0.057    0.031   -0.088  -31.910  3.936  0.063 
 C10 #14    C9 #12      4.236   -0.063    0.040   -0.103   15.652  4.075  0.067 
 N2 #15     C2 #2       3.922   -0.065    0.083   -0.147    1.446  3.995  0.065 
 C11 #16    S1 #13      3.916   -0.068    0.414   -0.482   -2.035  4.286  0.134 
 C12 #17    S1 #13      4.486   -0.124    0.074   -0.198    2.224  4.286  0.134 
 C12 #17    C10 #14     2.706    5.369    7.642   -2.273   -9.781  4.193  0.068 
 C13 #18    C1 #1       4.413   -0.055    0.024   -0.079    4.979  4.075  0.067 
 C13 #18    C2 #2       4.166   -0.068    0.074   -0.141   -0.469  4.193  0.068 
 C13 #18    C3 #3       4.810   -0.044    0.011   -0.055    1.349  4.193  0.068 
 C13 #18    S1 #13      3.940   -0.079    0.383   -0.463   -2.022  4.286  0.134 
 C13 #18    N2 #15      2.709    3.218    4.817   -1.600   -8.953  3.995  0.065 
 N3 #19     C1 #1       3.292    0.084    0.461   -0.377  -25.765  3.843  0.069 
 N3 #19     C2 #2       2.842    1.935    3.115   -1.180    1.986  3.995  0.065 
 N3 #19     C3 #3       3.535    0.008    0.298   -0.290   -7.087  3.995  0.065 
 N3 #19     N1 #4       4.259   -0.052    0.017   -0.070   18.823  3.816  0.072 
 N3 #19     C4 #5       4.174   -0.057    0.024   -0.080  -10.967  3.843  0.069 
 N3 #19     C11 #16     2.711    3.202    4.797   -1.595   -8.949  3.995  0.065 
 C14 #20    C1 #1       3.810   -0.064    0.111   -0.175   19.038  3.961  0.068 
 C14 #20    C4 #5       3.760   -0.059    0.131   -0.191   10.379  3.961  0.068 
 C14 #20    C5 #6       4.353   -0.053    0.020   -0.073    2.820  3.961  0.068 
 C14 #20    C6 #7       3.201    0.373    0.935   -0.561   31.190  3.984  0.068 
 C14 #20    S1 #13      3.294    1.054    2.301   -1.247  -10.640  4.198  0.129 
 C14 #20    C10 #14     4.270   -0.063    0.039   -0.102   39.134  4.095  0.067 
 C14 #20    N3 #19      4.198   -0.056    0.024   -0.080  -34.198  3.869  0.068 
 O3 #21     C2 #2       3.019    0.650    1.307   -0.658    1.721  3.916  0.061 
 O3 #21     N1 #4       3.629   -0.069    0.095   -0.163   15.203  3.717  0.070 
 O3 #21     C6 #7       4.262   -0.046    0.014   -0.059  -25.326  3.776  0.066 
 O3 #21     S1 #13      3.112    1.214    2.436   -1.222   12.122  4.040  0.113 
 O3 #21     C10 #14     4.213   -0.052    0.024   -0.075  -32.033  3.916  0.061 
 O4 #22     C2 #2       3.610   -0.035    0.185   -0.220    1.088  3.936  0.063 
 O4 #22     N1 #4       2.678    1.964    3.199   -1.236   15.466  3.742  0.071 
 O4 #22     C4 #5       4.143   -0.053    0.020   -0.073   -7.663  3.771  0.068 
 O4 #22     C6 #7       3.182    0.156    0.581   -0.425  -25.490  3.799  0.067 
 O4 #22     S1 #13      4.589   -0.080    0.023   -0.104    6.232  4.057  0.117 
 C15 #23    C3 #3       3.661   -0.014    0.253   -0.268    3.508  4.075  0.067 
 C15 #23    N1 #4       4.099   -0.065    0.039   -0.103  -13.355  3.914  0.070 
 C15 #23    C6 #7       4.444   -0.049    0.015   -0.064   18.056  3.961  0.068 
 C15 #23    O3 #21      2.690    1.772    2.905   -1.133  -21.940  3.747  0.067 
 C16 #24    C3 #3       4.370   -0.064    0.040   -0.103   -1.330  4.193  0.068 
 C16 #24    C6 #7       4.680   -0.044    0.012   -0.056   -5.813  4.095  0.067 
 C16 #24    C14 #20     3.113    0.870    1.661   -0.791   -7.973  4.095  0.067 
 C16 #24    O3 #21      3.251    0.175    0.583   -0.408    8.228  3.916  0.061 
 C17 #25    C14 #20     3.838   -0.053    0.151   -0.204   -9.039  4.095  0.067 
 C17 #25    O3 #21      3.517   -0.013    0.232   -0.245    7.959  3.916  0.061 
 C17 #25    O4 #22      3.535   -0.014    0.239   -0.252    4.481  3.936  0.063 
 C18 #26    C15 #23     3.816   -0.052    0.152   -0.204   -4.092  4.075  0.067 
 C19 #27    C15 #23     4.311   -0.060    0.032   -0.092    4.289  4.075  0.067 
 C19 #27    C16 #24     2.800    3.882    5.711   -1.828   -1.668  4.193  0.068 
 C20 #28    O4 #22      4.303   -0.050    0.020   -0.070    4.920  3.936  0.063 
 C20 #28    C15 #23     3.815   -0.052    0.153   -0.204   -4.093  4.075  0.067 
 C20 #28    C17 #25     2.801    3.875    5.701   -1.826    1.965  4.193  0.068 
 C21 #29    C3 #3       4.750   -0.046    0.013   -0.060   -1.280  4.193  0.068 
 C21 #29    C6 #7       4.321   -0.061    0.033   -0.094   -6.576  4.095  0.067 
 C21 #29    C14 #20     3.819   -0.050    0.161   -0.211   -9.085  4.095  0.067 
 C21 #29    O3 #21      4.238   -0.051    0.022   -0.073    6.622  3.916  0.061 
 C21 #29    O4 #22      2.990    0.821    1.565   -0.744    5.284  3.936  0.063 
 C21 #29    C18 #26     2.798    3.916    5.755   -1.839    1.968  4.193  0.068 
 N4 #30     C16 #24     4.268   -0.066    0.043   -0.109  -10.009  4.115  0.069 
 N4 #30     C17 #25     3.760   -0.035    0.214   -0.250   -8.894  4.115  0.069 
 N4 #30     C21 #29     3.757   -0.035    0.216   -0.251   -8.900  4.115  0.069 
 O5 #31     C17 #25     4.139   -0.060    0.036   -0.096    6.184  3.955  0.064 
 O5 #31     C18 #26     2.742    2.520    3.888   -1.368    6.957  3.955  0.064 
 O5 #31     C20 #28     3.585   -0.024    0.220   -0.244    5.345  3.955  0.064 
 O6 #32     C18 #26     3.586   -0.025    0.219   -0.244    5.343  3.955  0.064 
 O6 #32     C20 #28     2.744    2.508    3.872   -1.364    6.954  3.955  0.064 
 O6 #32     C21 #29     4.139   -0.060    0.036   -0.096    6.183  3.955  0.064 
 O7 #33     C1 #1       4.315   -0.042    0.011   -0.053  -18.136  3.747  0.067 
 O7 #33     C2 #2       4.091   -0.057    0.035   -0.091    1.701  3.916  0.061 
 O7 #33     C3 #3       3.071    0.501    1.090   -0.589   -5.613  3.916  0.061 
 O7 #33     C4 #5       3.309    0.012    0.311   -0.299   -9.510  3.747  0.067 
 O7 #33     C7 #8       3.311    0.010    0.308   -0.298  -11.826  3.747  0.067 
 O7 #33     O1 #10      3.732   -0.068    0.037   -0.105   34.034  3.526  0.076 
 O7 #33     C14 #20     3.379   -0.009    0.262   -0.271  -38.951  3.776  0.066 
 O7 #33     O4 #22      3.112    0.014    0.358   -0.343   25.736  3.526  0.076 
 O7 #33     C15 #23     4.091   -0.054    0.021   -0.075  -19.359  3.747  0.067 
 O7 #33     C16 #24     3.974   -0.060    0.050   -0.111    6.750  3.916  0.061 
 O7 #33     C20 #28     4.043   -0.058    0.040   -0.099    6.936  3.916  0.061 
 O7 #33     C21 #29     3.355    0.074    0.407   -0.333    8.339  3.916  0.061 
 H1 #34     C3 #3       3.096    0.101    0.285   -0.184    0.000  3.793  0.025 
 H1 #34     N1 #4       3.156    0.003    0.134   -0.131    0.000  3.563  0.030 
 H1 #34     C5 #6       3.540   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H1 #34     C9 #12      2.421    1.500    2.223   -0.724    0.000  3.599  0.028 
 H1 #34     S1 #13      3.102    0.330    0.742   -0.412    0.000  3.929  0.044 
 H1 #34     C10 #14     3.024    0.155    0.368   -0.214    0.000  3.793  0.025 
 H1 #34     C13 #18     3.665   -0.023    0.038   -0.062    0.000  3.793  0.025 
 H1 #34     N3 #19      2.765    0.183    0.452   -0.269    0.000  3.450  0.032 
 H2 #35     C2 #2       3.128    0.082    0.254   -0.172    0.000  3.793  0.025 
 H2 #35     C3 #3       3.081    0.111    0.301   -0.190    0.000  3.793  0.025 
 H2 #35     C6 #7       2.843    0.234    0.503   -0.269    0.000  3.633  0.027 
 H2 #35     C7 #8       2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H2 #35     C8 #9       3.288   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H2 #35     O1 #10      2.574    0.353    0.724   -0.371    0.000  3.325  0.035 
 H2 #35     O2 #11      3.183   -0.033    0.061   -0.094    0.000  3.325  0.035 
 H2 #35     H1 #34      2.305    0.209    0.432   -0.223    0.000  2.970  0.022 
 H3 #36     C1 #1       2.867    0.179    0.425   -0.245    0.000  3.599  0.028 
 H3 #36     C2 #2       3.572   -0.020    0.052   -0.073    0.000  3.793  0.025 
 H3 #36     C3 #3       3.523   -0.017    0.062   -0.080    0.000  3.793  0.025 
 H3 #36     N1 #4       2.831    0.198    0.463   -0.264    0.000  3.563  0.030 
 H3 #36     C8 #9       2.703    0.430    0.789   -0.359    0.000  3.599  0.028 
 H3 #36     O1 #10      3.365   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H3 #36     O2 #11      2.499    0.535    0.983   -0.449    0.000  3.325  0.035 
 H3 #36     C9 #12      3.746   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H3 #36     O7 #33      2.913    0.001    0.158   -0.157    0.000  3.280  0.036 
 H3 #36     H2 #35      3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H4 #37     N1 #4       3.867   -0.024    0.010   -0.035    0.000  3.563  0.030 
 H4 #37     C4 #5       3.547   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H4 #37     C6 #7       2.846    0.231    0.498   -0.268    0.000  3.633  0.027 
 H4 #37     O7 #33      3.172   -0.035    0.055   -0.090    0.000  3.280  0.036 
 H4 #37     H3 #36      2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H5 #38     C5 #6       3.452   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H5 #38     O1 #10      2.646    0.230    0.541   -0.311    0.000  3.325  0.035 
 H5 #38     H4 #37      2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H6 #39     C1 #1       3.815   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H6 #39     C4 #5       3.043    0.051    0.218   -0.167    0.000  3.599  0.028 
 H6 #39     C5 #6       2.761    0.322    0.635   -0.313    0.000  3.599  0.028 
 H6 #39     O1 #10      2.661    0.208    0.508   -0.300    0.000  3.325  0.035 
 H6 #39     H2 #35      2.793   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H6 #39     H3 #36      3.058   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #39     H4 #37      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #40     C4 #5       3.731   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H7 #40     C5 #6       2.752    0.337    0.656   -0.320    0.000  3.599  0.028 
 H7 #40     O1 #10      3.354   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H7 #40     H3 #36      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H7 #40     H4 #37      2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H8 #41     C10 #14     3.253    0.029    0.162   -0.134    8.161  3.793  0.025 
 H8 #41     C13 #18     3.331    0.008    0.123   -0.115    1.768  3.793  0.025 
 H9 #42     C10 #14     3.787   -0.025    0.025   -0.050    9.367  3.793  0.025 
 H9 #42     N2 #15      3.376   -0.032    0.042   -0.074   -6.761  3.450  0.032 
 H9 #42     N3 #19      3.378   -0.032    0.042   -0.073   -6.757  3.450  0.032 
 H9 #42     H8 #41      2.514    0.038    0.166   -0.128    2.186  2.970  0.022 
 H10 #43    C10 #14     3.256    0.027    0.160   -0.133    8.152  3.793  0.025 
 H10 #43    C11 #16     3.330    0.008    0.123   -0.115    1.768  3.793  0.025 
 H10 #43    H9 #42      2.513    0.038    0.166   -0.128    2.187  2.970  0.022 
 H11 #44    C3 #3       3.968   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H11 #44    C14 #20     2.541    0.981    1.533   -0.552    0.000  3.633  0.027 
 H11 #44    O3 #21      2.441    0.623    1.113   -0.490    0.000  3.280  0.036 
 H11 #44    C17 #25     2.644    0.908    1.412   -0.505    0.000  3.793  0.025 
 H11 #44    C18 #26     4.039   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H11 #44    C21 #29     3.448   -0.011    0.081   -0.091    0.000  3.793  0.025 
 H12 #45    C14 #20     3.231    0.000    0.118   -0.118    0.000  3.633  0.027 
 H12 #45    C17 #25     3.221    0.039    0.182   -0.142    0.000  3.793  0.025 
 H12 #45    C21 #29     2.816    0.435    0.773   -0.337    0.000  3.793  0.025 
 H13 #46    C14 #20     3.895   -0.024    0.011   -0.035    8.910  3.633  0.027 
 H13 #46    O3 #21      3.291   -0.036    0.035   -0.071   -8.498  3.280  0.036 
 H13 #46    C15 #23     2.741    0.355    0.683   -0.328    5.668  3.599  0.028 
 H13 #46    C19 #27     3.401   -0.004    0.096   -0.100    1.440  3.793  0.025 
 H13 #46    C20 #28     3.890   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H13 #46    C21 #29     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H13 #46    H11 #44     2.396    0.111    0.285   -0.174    0.000  2.970  0.022 
 H14 #47    C16 #24     3.409   -0.006    0.093   -0.098   -1.550  3.793  0.025 
 H14 #47    C20 #28     3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H14 #47    C21 #29     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H14 #47    N4 #30      2.717    0.506    0.893   -0.386   12.248  3.667  0.028 
 H14 #47    O5 #31      2.460    0.750    1.276   -0.526  -10.320  3.368  0.034 
 H14 #47    H13 #46     2.458    0.067    0.214   -0.148    2.235  2.970  0.022 
 H15 #48    C16 #24     3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H15 #48    C17 #25     3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H15 #48    C18 #26     3.426   -0.008    0.088   -0.095   -1.612  3.793  0.025 
 H15 #48    N4 #30      2.719    0.501    0.885   -0.384   12.237  3.667  0.028 
 H15 #48    O6 #32      2.465    0.730    1.249   -0.519  -10.298  3.368  0.034 
 H16 #49    C6 #7       3.737   -0.027    0.019   -0.046    7.589  3.633  0.027 
 H16 #49    C14 #20     3.852   -0.025    0.013   -0.037    9.007  3.633  0.027 
 H16 #49    O4 #22      2.834    0.050    0.250   -0.200   -7.427  3.325  0.035 
 H16 #49    C15 #23     2.734    0.368    0.701   -0.333    5.683  3.599  0.028 
 H16 #49    C17 #25     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H16 #49    C18 #26     3.888   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H16 #49    C19 #27     3.399   -0.004    0.096   -0.100    1.441  3.793  0.025 
 H16 #49    O7 #33      2.793    0.053    0.259   -0.206   -9.986  3.280  0.036 
 H16 #49    H12 #45     2.782   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H16 #49    H15 #48     2.456    0.067    0.216   -0.148    2.236  2.970  0.022 
 H17 #50    C5 #6       3.245   -0.033    0.037   -0.070    1.603  3.276  0.033 
 H17 #50    C8 #9       2.627    0.189    0.467   -0.277    0.000  3.276  0.033 
 H17 #50    H4 #37      2.215    0.145    0.335   -0.190    0.000  2.792  0.021 
 H17 #50    H5 #38      2.467    0.003    0.098   -0.095    0.000  2.792  0.021 
 H18 #51    C1 #1       2.644    0.568    0.980   -0.412    0.000  3.599  0.028 
 H18 #51    C2 #2       3.294    0.017    0.140   -0.123    0.000  3.793  0.025 
 H18 #51    S1 #13      3.171    0.227    0.585   -0.358    0.000  3.929  0.044 
 H18 #51    C10 #14     3.469   -0.013    0.075   -0.088    0.000  3.793  0.025 
 H18 #51    H1 #34      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H19 #52    C1 #1       2.661    0.524    0.920   -0.396    0.000  3.599  0.028 
 H19 #52    C2 #2       3.949   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H19 #52    C4 #5       3.610   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H19 #52    H1 #34      2.369    0.134    0.321   -0.187    0.000  2.970  0.022 
 H20 #53    C1 #1       3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JANMAM

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4        32
 O4 #5         6    N1 #6         9    C1 #7         1    C2 #8         3
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H6 #23       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       O2P    O3 #4       O2P 
 O4 #5       -O-    N1 #6       N=C    C1 #7       CR     C2 #8       C=N 
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H6 #23      HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.278    O1 #2     -0.551    O2 #3     -0.950    O3 #4     -0.950
 O4 #5     -0.337    N1 #6     -0.513    C1 #7      0.280    C2 #8      0.257
 C3 #9      0.086    C4 #10    -0.150    C5 #11    -0.150    C6 #12    -0.150
 C7 #13    -0.150    C8 #14    -0.150    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H6 #23     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3     -0.500    O3 #4     -0.500
 O4 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     97.69500
 
 Bond Stretching          3.34595
 Angle Bending            5.49485
 Out-of-Plane Bending     0.01196
 Stretch-Bend             0.42099
 Bond Torsion
     Rotatable Bonds      6.50670
     Ring Bonds           0.04705
     Total Torsion        6.55375
 Nonbonded
     vdW Repulsion       42.28495
     vdW Attraction     -22.52764
     Net vdW             19.75731
 Electrostatic           62.11019
 
     RMS gradient =  1.60E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.636    1.630    0.006     0.014     5.243
 P1 #1      O2 #3         25   32     0      1.518    1.510    0.008     0.039     8.296
 P1 #1      O3 #4         25   32     0      1.519    1.510    0.009     0.048     8.296
 P1 #1      C2 #8         25    3     0      1.881    1.792    0.089     1.519     3.164
 O1 #2      C1 #7          6    1     0      1.410    1.418   -0.008     0.021     5.047
 O4 #5      N1 #6          6    9     0      1.398    1.395    0.003     0.004     4.491
 O4 #5      H6 #23         6   21     0      0.973    0.972    0.001     0.001     7.794
 N1 #6      C2 #8          9    3     0      1.309    1.290    0.019     0.242    10.077
 C1 #7      H7 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #7      H8 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #7      H9 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #8      C3 #9          3   37     1      1.486    1.457    0.029     0.260     4.488
 C3 #9      C4 #10        37   37     0      1.399    1.374    0.025     0.242     5.573
 C3 #9      C8 #14        37   37     0      1.397    1.374    0.023     0.209     5.573
 C4 #10     C5 #11        37   37     0      1.397    1.374    0.023     0.199     5.573
 C4 #10     H1 #15        37    5     0      1.086    1.084    0.002     0.001     5.306
 C5 #11     C6 #12        37   37     0      1.395    1.374    0.021     0.167     5.573
 C5 #11     H2 #16        37    5     0      1.086    1.084    0.002     0.001     5.306
 C6 #12     C7 #13        37   37     0      1.395    1.374    0.021     0.167     5.573
 C6 #12     H3 #17        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #13     C8 #14        37   37     0      1.397    1.374    0.023     0.196     5.573
 C7 #13     H4 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #14     H5 #19        37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     3.3460


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     107.115    109.688     -2.573      0.222      1.501
 O1   P1 #1      O3     6   25   32    0     107.296    109.688     -2.392      0.191      1.501
 O1   P1 #1      C2     6   25    3    0     105.311    103.026      2.285      0.144      1.277
 O2   P1 #1      O3    32   25   32    0     119.398    122.857     -3.459      0.335      1.248
 O2   P1 #1      C2    32   25    3    0     108.428    109.307     -0.879      0.020      1.164
 O3   P1 #1      C2    32   25    3    0     108.428    109.307     -0.879      0.020      1.164
 P1   O1 #2      C1    25    6    1    0     116.376    115.581      0.795      0.015      1.095
 N1   O4 #5      H6     9    6   21    0     101.472    101.592     -0.120      0.000      1.115
 O4   N1 #6      C2     6    9    3    0     113.468    106.872      6.596      1.437      1.579
 O1   C1 #7      H7     6    1    5    0     111.450    108.577      2.873      0.139      0.781
 O1   C1 #7      H8     6    1    5    0     109.733    108.577      1.156      0.023      0.781
 O1   C1 #7      H9     6    1    5    0     108.656    108.577      0.079      0.000      0.781
 H7   C1 #7      H8     5    1    5    0     109.705    108.836      0.869      0.008      0.516
 H7   C1 #7      H9     5    1    5    0     108.630    108.836     -0.206      0.000      0.516
 H8   C1 #7      H9     5    1    5    0     108.608    108.836     -0.228      0.001      0.516
 P1   C2 #8      N1    25    3    9    0     112.838    109.442      3.396      0.236      0.955
 P1   C2 #8      C3    25    3   37    1     119.644    123.404     -3.760      0.215      0.677
 N1   C2 #8      C3     9    3   37    1     127.516    119.569      7.947      1.304      0.997
 C2   C3 #9      C4     3   37   37    1     121.281    114.475      6.806      0.772      0.798
 C2   C3 #9      C8     3   37   37    1     119.028    114.475      4.553      0.351      0.798
 C4   C3 #9      C8    37   37   37    0     119.646    119.977     -0.331      0.002      0.669
 C3   C4 #10     C5    37   37   37    0     120.164    119.977      0.187      0.001      0.669
 C3   C4 #10     H1    37   37    5    0     120.043    120.571     -0.528      0.003      0.563
 C5   C4 #10     H1    37   37    5    0     119.784    120.571     -0.787      0.008      0.563
 C4   C5 #11     C6    37   37   37    0     119.991    119.977      0.014      0.000      0.669
 C4   C5 #11     H2    37   37    5    0     119.800    120.571     -0.771      0.007      0.563
 C6   C5 #11     H2    37   37    5    0     120.205    120.571     -0.366      0.002      0.563
 C5   C6 #12     C7    37   37   37    0     119.980    119.977      0.003      0.000      0.669
 C5   C6 #12     H3    37   37    5    0     120.114    120.571     -0.457      0.003      0.563
 C7   C6 #12     H3    37   37    5    0     119.902    120.571     -0.669      0.006      0.563
 C6   C7 #13     C8    37   37   37    0     120.106    119.977      0.129      0.000      0.669
 C6   C7 #13     H4    37   37    5    0     120.454    120.571     -0.117      0.000      0.563
 C8   C7 #13     H4    37   37    5    0     119.437    120.571     -1.134      0.016      0.563
 C3   C8 #14     C7    37   37   37    0     120.099    119.977      0.122      0.000      0.669
 C3   C8 #14     H5    37   37    5    0     120.426    120.571     -0.145      0.000      0.563
 C7   C8 #14     H5    37   37    5    0     119.474    120.571     -1.097      0.015      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.4948


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     107.115     -2.573      0.006     -0.012      0.300
 O2   P1 #1      O1    32   25    6    0     107.115     -2.573      0.008     -0.016      0.300
 O1   P1 #1      O3     6   25   32    0     107.296     -2.392      0.006     -0.011      0.300
 O3   P1 #1      O1    32   25    6    0     107.296     -2.392      0.009     -0.016      0.300
 O1   P1 #1      C2     6   25    3    0     105.311      2.285      0.006      0.010      0.300
 C2   P1 #1      O1     3   25    6    0     105.311      2.285      0.089      0.153      0.300
 O2   P1 #1      O3    32   25   32    0     119.398     -3.459      0.008     -0.021      0.300
 O3   P1 #1      O2    32   25   32    0     119.398     -3.459      0.009     -0.024      0.300
 O2   P1 #1      C2    32   25    3    0     108.428     -0.879      0.008     -0.005      0.300
 C2   P1 #1      O2     3   25   32    0     108.428     -0.879      0.089     -0.059      0.300
 O3   P1 #1      C2    32   25    3    0     108.428     -0.879      0.009     -0.006      0.300
 C2   P1 #1      O3     3   25   32    0     108.428     -0.879      0.089     -0.059      0.300
 P1   O1 #2      C1    25    6    1    0     116.376      0.795      0.006      0.006      0.500
 C1   O1 #2      P1     1    6   25    0     116.376      0.795     -0.008     -0.005      0.300
 N1   O4 #5      H6     9    6   21    0     101.472     -0.120      0.003      0.000      0.300
 H6   O4 #5      N1    21    6    9    0     101.472     -0.120      0.001      0.000      0.100
 O4   N1 #6      C2     6    9    3    0     113.468      6.596      0.003      0.017      0.300
 C2   N1 #6      O4     3    9    6    0     113.468      6.596      0.019      0.093      0.300
 O1   C1 #7      H7     6    1    5    0     111.450      2.873     -0.008     -0.024      0.436
 H7   C1 #7      O1     5    1    6    0     111.450      2.873      0.000      0.000      0.013
 O1   C1 #7      H8     6    1    5    0     109.733      1.156     -0.008     -0.010      0.436
 H8   C1 #7      O1     5    1    6    0     109.733      1.156      0.000      0.000      0.013
 O1   C1 #7      H9     6    1    5    0     108.656      0.079     -0.008     -0.001      0.436
 H9   C1 #7      O1     5    1    6    0     108.656      0.079      0.000      0.000      0.013
 H7   C1 #7      H8     5    1    5    0     109.705      0.869      0.000      0.000      0.115
 H8   C1 #7      H7     5    1    5    0     109.705      0.869      0.000      0.000      0.115
 H7   C1 #7      H9     5    1    5    0     108.630     -0.206      0.000      0.000      0.115
 H9   C1 #7      H7     5    1    5    0     108.630     -0.206      0.000      0.000      0.115
 H8   C1 #7      H9     5    1    5    0     108.608     -0.228      0.000      0.000      0.115
 H9   C1 #7      H8     5    1    5    0     108.608     -0.228      0.000      0.000      0.115
 P1   C2 #8      N1    25    3    9    0     112.838      3.396      0.089      0.380      0.500
 N1   C2 #8      P1     9    3   25    0     112.838      3.396      0.019      0.048      0.300
 P1   C2 #8      C3    25    3   37    2     119.644     -3.760      0.089     -0.421      0.500
 C3   C2 #8      P1    37    3   25    2     119.644     -3.760      0.029     -0.083      0.300
 N1   C2 #8      C3     9    3   37    2     127.516      7.947      0.019      0.111      0.300
 C3   C2 #8      N1    37    3    9    2     127.516      7.947      0.029      0.175      0.300
 C2   C3 #9      C4     3   37   37    1     121.281      6.806      0.029      0.089      0.179
 C4   C3 #9      C2    37   37    3    1     121.281      6.806      0.025      0.094      0.217
 C2   C3 #9      C8     3   37   37    1     119.028      4.553      0.029      0.060      0.179
 C8   C3 #9      C2    37   37    3    1     119.028      4.553      0.023      0.058      0.217
 C4   C3 #9      C8    37   37   37    0     119.646     -0.331      0.025      0.009     -0.411
 C8   C3 #9      C4    37   37   37    0     119.646     -0.331      0.023      0.008     -0.411
 C3   C4 #10     C5    37   37   37    0     120.164      0.187      0.025     -0.005     -0.411
 C5   C4 #10     C3    37   37   37    0     120.164      0.187      0.023     -0.004     -0.411
 C3   C4 #10     H1    37   37    5    0     120.043     -0.528      0.025     -0.008      0.250
 H1   C4 #10     C3     5   37   37    0     120.043     -0.528      0.002     -0.001      0.279
 C5   C4 #10     H1    37   37    5    0     119.784     -0.787      0.023     -0.011      0.250
 H1   C4 #10     C5     5   37   37    0     119.784     -0.787      0.002     -0.001      0.279
 C4   C5 #11     C6    37   37   37    0     119.991      0.014      0.023      0.000     -0.411
 C6   C5 #11     C4    37   37   37    0     119.991      0.014      0.021      0.000     -0.411
 C4   C5 #11     H2    37   37    5    0     119.800     -0.771      0.023     -0.011      0.250
 H2   C5 #11     C4     5   37   37    0     119.800     -0.771      0.002     -0.001      0.279
 C6   C5 #11     H2    37   37    5    0     120.205     -0.366      0.021     -0.005      0.250
 H2   C5 #11     C6     5   37   37    0     120.205     -0.366      0.002      0.000      0.279
 C5   C6 #12     C7    37   37   37    0     119.980      0.003      0.021      0.000     -0.411
 C7   C6 #12     C5    37   37   37    0     119.980      0.003      0.021      0.000     -0.411
 C5   C6 #12     H3    37   37    5    0     120.114     -0.457      0.021     -0.006      0.250
 H3   C6 #12     C5     5   37   37    0     120.114     -0.457      0.002     -0.001      0.279
 C7   C6 #12     H3    37   37    5    0     119.902     -0.669      0.021     -0.009      0.250
 H3   C6 #12     C7     5   37   37    0     119.902     -0.669      0.002     -0.001      0.279
 C6   C7 #13     C8    37   37   37    0     120.106      0.129      0.021     -0.003     -0.411
 C8   C7 #13     C6    37   37   37    0     120.106      0.129      0.023     -0.003     -0.411
 C6   C7 #13     H4    37   37    5    0     120.454     -0.117      0.021     -0.002      0.250
 H4   C7 #13     C6     5   37   37    0     120.454     -0.117      0.002      0.000      0.279
 C8   C7 #13     H4    37   37    5    0     119.437     -1.134      0.023     -0.016      0.250
 H4   C7 #13     C8     5   37   37    0     119.437     -1.134      0.002     -0.002      0.279
 C3   C8 #14     C7    37   37   37    0     120.099      0.122      0.023     -0.003     -0.411
 C7   C8 #14     C3    37   37   37    0     120.099      0.122      0.023     -0.003     -0.411
 C3   C8 #14     H5    37   37    5    0     120.426     -0.145      0.023     -0.002      0.250
 H5   C8 #14     C3     5   37   37    0     120.426     -0.145      0.005     -0.001      0.279
 C7   C8 #14     H5    37   37    5    0     119.474     -1.097      0.023     -0.016      0.250
 H5   C8 #14     C7     5   37   37    0     119.474     -1.097      0.005     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4210


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   C2   N1   C3 #9         25  3  9 37        -0.463       0.001      0.130
 P1   C2   C3   N1 #6         25  3 37  9         0.491       0.001      0.130
 N1   C2   C3   P1 #1          9  3 37 25        -0.538       0.001      0.130
 C2   C3   C4   C8 #14         3 37 37 37         2.126       0.003      0.027
 C2   C3   C8   C4 #10         3 37 37 37        -2.078       0.003      0.027
 C4   C3   C8   C2 #8         37 37 37  3         2.091       0.003      0.027
 C3   C4   C5   H1 #15        37 37 37  5        -0.979       0.000      0.015
 C3   C4   H1   C5 #11        37 37  5 37         0.978       0.000      0.015
 C5   C4   H1   C3 #9         37 37  5 37        -0.976       0.000      0.015
 C4   C5   C6   H2 #16        37 37 37  5        -0.575       0.000      0.015
 C4   C5   H2   C6 #12        37 37  5 37         0.574       0.000      0.015
 C6   C5   H2   C4 #10        37 37  5 37        -0.576       0.000      0.015
 C5   C6   C7   H3 #17        37 37 37  5        -0.670       0.000      0.015
 C5   C6   H3   C7 #13        37 37  5 37         0.671       0.000      0.015
 C7   C6   H3   C5 #11        37 37  5 37        -0.670       0.000      0.015
 C6   C7   C8   H4 #18        37 37 37  5        -0.541       0.000      0.015
 C6   C7   H4   C8 #14        37 37  5 37         0.543       0.000      0.015
 C8   C7   H4   C6 #12        37 37  5 37        -0.538       0.000      0.015
 C3   C8   C7   H5 #19        37 37 37  5         0.151       0.000      0.015
 C3   C8   H5   C7 #13        37 37  5 37        -0.151       0.000      0.015
 C7   C8   H5   C3 #9         37 37  5 37         0.150       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0120


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #2      C1 #7      H7       25   6   1   5     0     -44.041     0.010   0.000   0.000   0.061
 P1   O1 #2      C1 #7      H8       25   6   1   5     0      77.682     0.012   0.000   0.000   0.061
 P1   O1 #2      C1 #7      H9       25   6   1   5     0    -163.705     0.010   0.000   0.000   0.061
 P1   C2 #8      N1 #6      O4       25   3   9   6     0     175.420     0.102   0.000  16.000   0.000
 P1   C2 #8      C3 #9      C4       25   3  37  37     1     137.898     1.124   0.000   2.500   0.000
 P1   C2 #8      C3 #9      C8       25   3  37  37     1     -39.670     1.019   0.000   2.500   0.000
 O1   P1 #1      C2 #8      N1        6  25   3   9     0      10.832     0.000   0.000   0.000   0.000
 O1   P1 #1      C2 #8      C3        6  25   3  37     2    -169.700     0.000   0.000   0.000   0.000
 O2   P1 #1      O1 #2      C1       32  25   6   1     0    -166.967     0.131   1.205   0.914   0.612
 O2   P1 #1      C2 #8      N1       32  25   3   9     0    -103.551     0.000   0.000   0.000   0.000
 O2   P1 #1      C2 #8      C3       32  25   3  37     2      75.916     0.000   0.000   0.000   0.000
 O3   P1 #1      O1 #2      C1       32  25   6   1     0     -37.633     1.607   1.205   0.914   0.612
 O3   P1 #1      C2 #8      N1       32  25   3   9     0     125.423     0.000   0.000   0.000   0.000
 O3   P1 #1      C2 #8      C3       32  25   3  37     2     -55.110     0.000   0.000   0.000   0.000
 O4   N1 #6      C2 #8      C3        6   9   3  37     0      -3.996     0.078   0.000  16.000   0.000
 N1   C2 #8      C3 #9      C4        9   3  37  37     1     -42.721     1.151   0.000   2.500   0.000
 N1   C2 #8      C3 #9      C8        9   3  37  37     1     139.711     1.045   0.000   2.500   0.000
 C1   O1 #2      P1 #1      C2        1   6  25   3     0      77.741     0.130   0.000   0.000   0.650
 C2   N1 #6      O4 #5      H6        3   9   6  21     0    -171.033     0.087   0.000   3.600   0.000
 C2   C3 #9      C4 #10     C5        3  37  37  37     0    -178.867     0.003   0.000   7.000   0.000
 C2   C3 #9      C4 #10     H1        3  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 C2   C3 #9      C8 #14     C7        3  37  37  37     0     178.875     0.003   0.000   7.000   0.000
 C2   C3 #9      C8 #14     H5        3  37  37   5     0      -0.950     0.002   0.000   7.000   0.000
 C3   C4 #10     C5 #11     C6       37  37  37  37     0       0.528     0.001   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H2       37  37  37   5     0     179.865     0.000   0.000   7.000   0.000
 C3   C8 #14     C7 #13     C6       37  37  37  37     0      -0.437     0.000   0.000   7.000   0.000
 C3   C8 #14     C7 #13     H4       37  37  37   5     0    -179.816     0.000   0.000   7.000   0.000
 C4   C3 #9      C8 #14     C7       37  37  37  37     0       1.267     0.003   0.000   7.000   0.000
 C4   C3 #9      C8 #14     H5       37  37  37   5     0    -178.559     0.004   0.000   7.000   0.000
 C4   C5 #11     C6 #12     C7       37  37  37  37     0       0.308     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H3       37  37  37   5     0     179.533     0.000   0.000   7.000   0.000
 C5   C4 #10     C3 #9      C8       37  37  37  37     0      -1.313     0.004   0.000   7.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0      -0.354     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H4       37  37  37   5     0     179.018     0.002   0.000   7.000   0.000
 C6   C5 #11     C4 #10     H1       37  37  37   5     0    -178.343     0.006   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H5       37  37  37   5     0     179.390     0.001   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H2       37  37  37   5     0    -179.026     0.002   0.000   7.000   0.000
 C8   C3 #9      C4 #10     H1       37  37  37   5     0     177.555     0.013   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H3       37  37  37   5     0    -179.581     0.000   0.000   7.000   0.000
 H1   C4 #10     C5 #11     H2        5  37  37   5     0       0.994     0.002   0.000   7.000   0.000
 H2   C5 #11     C6 #12     H3        5  37  37   5     0       0.199     0.000   0.000   7.000   0.000
 H3   C6 #12     C7 #13     H4        5  37  37   5     0      -0.209     0.000   0.000   7.000   0.000
 H4   C7 #13     C8 #14     H5        5  37  37   5     0       0.011     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.5537


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    88.374    19.757    42.285   -22.528    62.110     6.507

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O4 #5      P1 #1       3.978   -0.112    0.045   -0.158  -26.636  3.651  0.138 
 N1 #6      O1 #2       2.857    0.703    1.455   -0.752   24.223  3.682  0.073 
 N1 #6      O2 #3       3.546   -0.067    0.130   -0.197   33.753  3.709  0.073 
 N1 #6      O3 #4       3.712   -0.073    0.073   -0.146   32.264  3.709  0.073 
 C1 #7      O2 #3       3.823   -0.069    0.063   -0.132  -17.105  3.795  0.069 
 C1 #7      O3 #4       2.857    1.020    1.888   -0.867  -22.786  3.795  0.069 
 C1 #7      N1 #6       3.274    0.121    0.531   -0.409  -14.350  3.867  0.069 
 C2 #8      C1 #7       3.395    0.080    0.450   -0.369    5.198  3.961  0.068 
 C3 #9      O1 #2       4.179   -0.056    0.029   -0.085   -2.798  3.936  0.063 
 C3 #9      O2 #3       3.525   -0.003    0.270   -0.273   -5.705  3.955  0.064 
 C3 #9      O3 #4       3.347    0.114    0.495   -0.381   -6.004  3.955  0.064 
 C3 #9      O4 #5       2.774    2.057    3.258   -1.201   -2.562  3.936  0.063 
 C3 #9      C1 #7       4.707   -0.041    0.010   -0.052    1.685  4.075  0.067 
 C4 #10     P1 #1       4.109   -0.120    0.087   -0.207  -11.482  3.995  0.125 
 C4 #10     O3 #4       4.295   -0.053    0.022   -0.075   10.891  3.955  0.064 
 C4 #10     O4 #5       2.857    1.467    2.461   -0.995    5.774  3.936  0.063 
 C4 #10     N1 #6       3.121    0.626    1.305   -0.679    6.043  4.015  0.066 
 C5 #11     O4 #5       4.090   -0.059    0.038   -0.097    4.054  3.936  0.063 
 C5 #11     N1 #6       4.484   -0.049    0.016   -0.064    5.636  4.015  0.066 
 C5 #11     C2 #8       3.794   -0.046    0.175   -0.220   -2.496  4.095  0.067 
 C6 #12     C2 #8       4.283   -0.062    0.038   -0.100   -2.952  4.095  0.067 
 C6 #12     C3 #9       2.797    3.929    5.771   -1.842   -1.131  4.193  0.068 
 C7 #13     P1 #1       4.605   -0.078    0.019   -0.098  -13.677  3.995  0.125 
 C7 #13     C2 #8       3.773   -0.041    0.187   -0.228   -2.509  4.095  0.067 
 C7 #13     C4 #10      2.790    4.026    5.898   -1.872    1.973  4.193  0.068 
 C8 #14     P1 #1       3.266    0.496    1.417   -0.922  -14.400  3.995  0.125 
 C8 #14     O2 #3       3.346    0.115    0.497   -0.382   13.933  3.955  0.064 
 C8 #14     O3 #4       3.606   -0.030    0.205   -0.235   12.944  3.955  0.064 
 C8 #14     O4 #5       3.987   -0.062    0.053   -0.115    4.158  3.936  0.063 
 C8 #14     N1 #6       3.643   -0.027    0.224   -0.250    5.189  4.015  0.066 
 C8 #14     C5 #11      2.792    3.993    5.855   -1.862    1.971  4.193  0.068 
 H1 #15     O4 #5       2.478    0.595    1.068   -0.473   -6.639  3.325  0.035 
 H1 #15     N1 #6       2.934    0.065    0.258   -0.192   -8.563  3.489  0.031 
 H1 #15     C2 #8       2.735    0.408    0.754   -0.346    3.445  3.633  0.027 
 H1 #15     C6 #12      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H1 #15     C7 #13      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H1 #15     C8 #14      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H2 #16     C3 #9       3.405   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H2 #16     C7 #13      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #16     C8 #14      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #16     H1 #15      2.476    0.056    0.197   -0.141    2.219  2.970  0.022 
 H3 #17     C3 #9       3.883   -0.024    0.018   -0.042    1.092  3.793  0.025 
 H3 #17     C4 #10      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #17     C8 #14      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #17     H2 #16      2.486    0.051    0.188   -0.137    2.210  2.970  0.022 
 H4 #18     C3 #9       3.401   -0.004    0.096   -0.100    0.933  3.793  0.025 
 H4 #18     C4 #10      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #18     C5 #11      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #18     H3 #17      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 H5 #19     P1 #1       2.897    0.131    0.508   -0.377   21.605  3.449  0.061 
 H5 #19     O2 #3       2.539    0.500    0.929   -0.429  -18.275  3.368  0.034 
 H5 #19     O3 #4       3.395   -0.034    0.031   -0.065  -13.737  3.368  0.034 
 H5 #19     C2 #8       2.694    0.494    0.874   -0.380    3.496  3.633  0.027 
 H5 #19     C4 #10      3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H5 #19     C5 #11      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H5 #19     C6 #12      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #19     H4 #18      2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 H7 #20     P1 #1       2.734    0.419    0.966   -0.547    0.000  3.449  0.061 
 H7 #20     O3 #4       2.860    0.055    0.255   -0.200    0.000  3.368  0.034 
 H7 #20     N1 #6       2.797    0.178    0.440   -0.262    0.000  3.489  0.031 
 H7 #20     C2 #8       2.963    0.115    0.321   -0.206    0.000  3.633  0.027 
 H8 #21     P1 #1       2.974    0.057    0.375   -0.318    0.000  3.449  0.061 
 H8 #21     O3 #4       2.739    0.152    0.416   -0.264    0.000  3.368  0.034 
 H9 #22     P1 #1       3.510   -0.060    0.048   -0.108    0.000  3.449  0.061 
 H9 #22     N1 #6       3.718   -0.027    0.014   -0.041    0.000  3.489  0.031 
 H6 #23     C2 #8       3.013   -0.016    0.102   -0.118    8.352  3.299  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAPFAH

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           6
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           6
 SUBRING  2 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2         1    C2 #3         1    C3 #4         3
 N1 #5         9    N2 #6        10    C4 #7         3    O1 #8         7
 C5 #9         2    C6 #10        2    C7 #11       37    C8 #12       37
 C9 #13       37    N3 #14       45    O2 #15       32    O3 #16       32
 C10 #17      37    C11 #18      37    C12 #19      37    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       CR     C2 #3       CR     C3 #4       C=N 
 N1 #5       N=C    N2 #6       NC=O   C4 #7       C=ON   O1 #8       O=CN
 C5 #9       C=C    C6 #10      C=C    C7 #11      CB     C8 #12      CB  
 C9 #13      CB     N3 #14      NO2    O2 #15      O2N    O3 #16      O2N 
 C10 #17     CB     C11 #18     CB     C12 #19     CB     H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    C1 #2      0.300    C2 #3      0.230    C3 #4      0.651
 N1 #5     -0.621    N2 #6     -0.420    C4 #7      0.616    O1 #8     -0.570
 C5 #9      0.185    C6 #10    -0.178    C7 #11     0.028    C8 #12    -0.150
 C9 #13     0.133    N3 #14     0.907    O2 #15    -0.520    O3 #16    -0.520
 C10 #17   -0.150    C11 #18   -0.150    C12 #19   -0.150    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.150
 H6 #25     0.150    H7 #26     0.150    H8 #27     0.150    H9 #28     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C4 #7      0.000    O1 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    N3 #14     0.000    O2 #15     0.000    O3 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.49033
 
 Bond Stretching          3.92600
 Angle Bending           21.75899
 Out-of-Plane Bending    -0.09912
 Stretch-Bend            -0.47424
 Bond Torsion
     Rotatable Bonds      2.48444
     Ring Bonds           1.32389
     Total Torsion        3.80833
 Nonbonded
     vdW Repulsion       53.34116
     vdW Attraction     -28.42921
     Net vdW             24.91195
 Electrostatic          -23.34158
 
     RMS gradient =  8.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #3         15    1     0      1.836    1.805    0.031     0.191     2.893
 S1 #1      C3 #4         15    3     0      1.720    1.748   -0.028     0.210     3.536
 C1 #2      C2 #3          1    1     0      1.526    1.508    0.018     0.094     4.258
 C1 #2      N2 #6          1   10     0      1.435    1.436   -0.001     0.000     4.664
 C1 #2      H1 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C1 #2      H2 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      H3 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #3      H4 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #4      N1 #5          3    9     0      1.289    1.290   -0.001     0.000    10.077
 C3 #4      N2 #6          3   10     0      1.344    1.369   -0.025     0.275     5.829
 N1 #5      C5 #9          9    2     1      1.386    1.360    0.026     0.294     6.385
 N2 #6      C4 #7         10    3     0      1.349    1.369   -0.020     0.169     5.829
 C4 #7      O1 #8          3    7     0      1.214    1.222   -0.008     0.059    12.950
 C4 #7      C5 #9          3    2     1      1.505    1.468    0.037     0.409     4.565
 C5 #9      C6 #10         2    2     0      1.339    1.333    0.006     0.023     9.505
 C6 #10     C7 #11         2   37     1      1.470    1.449    0.021     0.152     5.007
 C6 #10     H5 #24         2    5     0      1.089    1.083    0.006     0.012     5.170
 C7 #11     C8 #12        37   37     0      1.401    1.374    0.027     0.277     5.573
 C7 #11     C12 #19       37   37     0      1.404    1.374    0.030     0.331     5.573
 C8 #12     C9 #13        37   37     0      1.402    1.374    0.028     0.298     5.573
 C8 #12     H6 #25        37    5     0      1.089    1.084    0.005     0.008     5.306
 C9 #13     N3 #14        37   45     0      1.467    1.431    0.036     0.408     4.705
 C9 #13     C10 #17       37   37     0      1.400    1.374    0.026     0.265     5.573
 N3 #14     O2 #15        45   32     0      1.240    1.233    0.007     0.032     9.420
 N3 #14     O3 #16        45   32     0      1.239    1.233    0.006     0.025     9.420
 C10 #17    C11 #18       37   37     0      1.393    1.374    0.019     0.146     5.573
 C10 #17    H7 #26        37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #18    C12 #19       37   37     0      1.398    1.374    0.024     0.221     5.573
 C11 #18    H8 #27        37    5     0      1.088    1.084    0.004     0.005     5.306
 C12 #19    H9 #28        37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     3.9260


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     1   15    3    0      92.116     97.326     -5.210      0.817      1.325
 C2   C1 #2      N2     1    1   10    0     106.213    109.960     -3.747      0.332      1.050
 C2   C1 #2      H1     1    1    5    0     111.253    110.549      0.704      0.007      0.636
 C2   C1 #2      H2     1    1    5    0     113.007    110.549      2.458      0.083      0.636
 N2   C1 #2      H1    10    1    5    0     107.825    107.646      0.179      0.001      0.740
 N2   C1 #2      H2    10    1    5    0     110.443    107.646      2.797      0.124      0.740
 H1   C1 #2      H2     5    1    5    0     107.993    108.836     -0.843      0.008      0.516
 S1   C2 #3      C1    15    1    1    0     105.225    107.397     -2.172      0.078      0.743
 S1   C2 #3      H3    15    1    5    0     107.812    109.609     -1.797      0.041      0.576
 S1   C2 #3      H4    15    1    5    0     111.751    109.609      2.142      0.057      0.576
 C1   C2 #3      H3     1    1    5    0     110.499    110.549     -0.050      0.000      0.636
 C1   C2 #3      H4     1    1    5    0     112.413    110.549      1.864      0.048      0.636
 H3   C2 #3      H4     5    1    5    0     109.013    108.836      0.177      0.000      0.516
 S1   C3 #4      N1    15    3    9    0     130.840    119.679     11.161      2.609      1.036
 S1   C3 #4      N2    15    3   10    0     111.579    112.206     -0.627      0.010      1.167
 N1   C3 #4      N2     9    3   10    0     117.580    120.697     -3.117      0.240      1.105
 C3   N1 #5      C5     3    9    2    1     102.452    109.856     -7.404      1.570      1.242
 C1   N2 #6      C3     1   10    3    0     118.076    119.600     -1.524      0.042      0.821
 C1   N2 #6      C4     1   10    3    0     132.712    119.600     13.112      2.811      0.821
 C3   N2 #6      C4     3   10    3    0     108.184    120.274    -12.090      2.463      0.709
 N2   C4 #7      O1    10    3    7    0     129.837    127.152      2.685      0.141      0.907
 N2   C4 #7      C5    10    3    2    1     101.776    111.721     -9.945      2.416      1.042
 O1   C4 #7      C5     7    3    2    1     128.363    122.623      5.740      0.649      0.936
 N1   C5 #9      C4     9    2    3    2     109.890    117.648     -7.758      1.398      1.005
 N1   C5 #9      C6     9    2    2    1     128.334    123.536      4.798      0.468      0.960
 C4   C5 #9      C6     3    2    2    1     121.776    111.297     10.479      1.216      0.545
 C5   C6 #10     C7     2    2   37    1     126.000    117.508      8.492      0.889      0.598
 C5   C6 #10     H5     2    2    5    0     118.649    121.004     -2.355      0.066      0.535
 C7   C6 #10     H5    37    2    5    1     115.337    117.423     -2.086      0.048      0.491
 C6   C7 #11     C8     2   37   37    1     122.467    119.695      2.772      0.118      0.712
 C6   C7 #11     C12    2   37   37    1     118.569    119.695     -1.126      0.020      0.712
 C8   C7 #11     C12   37   37   37    0     118.904    119.977     -1.073      0.017      0.669
 C7   C8 #12     C9    37   37   37    0     119.901    119.977     -0.076      0.000      0.669
 C7   C8 #12     H6    37   37    5    0     119.922    120.571     -0.649      0.005      0.563
 C9   C8 #12     H6    37   37    5    0     120.177    120.571     -0.394      0.002      0.563
 C8   C9 #13     N3    37   37   45    0     119.654    112.337      7.317      1.241      1.114
 C8   C9 #13     C10   37   37   37    0     120.843    119.977      0.866      0.011      0.669
 N3   C9 #13     C10   45   37   37    0     119.501    112.337      7.164      1.191      1.114
 C9   N3 #14     O2    37   45   32    0     117.616    117.857     -0.241      0.002      1.298
 C9   N3 #14     O3    37   45   32    0     117.901    117.857      0.044      0.000      1.298
 O2   N3 #14     O3    32   45   32    0     124.480    128.036     -3.556      0.417      1.467
 C9   C10 #17    C11   37   37   37    0     119.302    119.977     -0.675      0.007      0.669
 C9   C10 #17    H7    37   37    5    0     121.378    120.571      0.807      0.008      0.563
 C11  C10 #17    H7    37   37    5    0     119.319    120.571     -1.252      0.020      0.563
 C10  C11 #18    C12   37   37   37    0     120.029    119.977      0.052      0.000      0.669
 C10  C11 #18    H8    37   37    5    0     120.059    120.571     -0.512      0.003      0.563
 C12  C11 #18    H8    37   37    5    0     119.912    120.571     -0.659      0.005      0.563
 C7   C12 #19    C11   37   37   37    0     121.004    119.977      1.027      0.015      0.669
 C7   C12 #19    H9    37   37    5    0     120.305    120.571     -0.266      0.001      0.563
 C11  C12 #19    H9    37   37    5    0     118.687    120.571     -1.884      0.044      0.563

     TOTAL ANGLE STRAIN ENERGY =    21.7590


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3     1   15    3    0      92.116     -5.210      0.031     -0.123      0.300
 C3   S1 #1      C2     3   15    1    0      92.116     -5.210     -0.028      0.110      0.300
 C2   C1 #2      N2     1    1   10    0     106.213     -3.747      0.018     -0.031      0.187
 N2   C1 #2      C2    10    1    1    0     106.213     -3.747     -0.001      0.003      0.338
 C2   C1 #2      H1     1    1    5    0     111.253      0.704      0.018      0.007      0.227
 H1   C1 #2      C2     5    1    1    0     111.253      0.704      0.003      0.000      0.070
 C2   C1 #2      H2     1    1    5    0     113.007      2.458      0.018      0.025      0.227
 H2   C1 #2      C2     5    1    1    0     113.007      2.458      0.001      0.000      0.070
 N2   C1 #2      H1    10    1    5    0     107.825      0.179     -0.001      0.000      0.261
 H1   C1 #2      N2     5    1   10    0     107.825      0.179      0.003      0.000      0.043
 N2   C1 #2      H2    10    1    5    0     110.443      2.797     -0.001     -0.002      0.261
 H2   C1 #2      N2     5    1   10    0     110.443      2.797      0.001      0.000      0.043
 H1   C1 #2      H2     5    1    5    0     107.993     -0.843      0.003     -0.001      0.115
 H2   C1 #2      H1     5    1    5    0     107.993     -0.843      0.001      0.000      0.115
 S1   C2 #3      C1    15    1    1    0     105.225     -2.172      0.031     -0.037      0.217
 C1   C2 #3      S1     1    1   15    0     105.225     -2.172      0.018     -0.014      0.139
 S1   C2 #3      H3    15    1    5    0     107.812     -1.797      0.031     -0.036      0.255
 H3   C2 #3      S1     5    1   15    0     107.812     -1.797      0.002      0.000      0.018
 S1   C2 #3      H4    15    1    5    0     111.751      2.142      0.031      0.043      0.255
 H4   C2 #3      S1     5    1   15    0     111.751      2.142      0.000      0.000      0.018
 C1   C2 #3      H3     1    1    5    0     110.499     -0.050      0.018     -0.001      0.227
 H3   C2 #3      C1     5    1    1    0     110.499     -0.050      0.002      0.000      0.070
 C1   C2 #3      H4     1    1    5    0     112.413      1.864      0.018      0.019      0.227
 H4   C2 #3      C1     5    1    1    0     112.413      1.864      0.000      0.000      0.070
 H3   C2 #3      H4     5    1    5    0     109.013      0.177      0.002      0.000      0.115
 H4   C2 #3      H3     5    1    5    0     109.013      0.177      0.000      0.000      0.115
 S1   C3 #4      N1    15    3    9    0     130.840     11.161     -0.028     -0.392      0.500
 N1   C3 #4      S1     9    3   15    0     130.840     11.161     -0.001     -0.006      0.300
 S1   C3 #4      N2    15    3   10    0     111.579     -0.627     -0.028      0.022      0.500
 N2   C3 #4      S1    10    3   15    0     111.579     -0.627     -0.025      0.012      0.300
 N1   C3 #4      N2     9    3   10    0     117.580     -3.117     -0.001      0.002      0.300
 N2   C3 #4      N1    10    3    9    0     117.580     -3.117     -0.025      0.059      0.300
 C3   N1 #5      C5     3    9    2    1     102.452     -7.404     -0.001      0.004      0.300
 C5   N1 #5      C3     2    9    3    1     102.452     -7.404      0.026     -0.145      0.300
 C1   N2 #6      C3     1   10    3    0     118.076     -1.524     -0.001      0.000     -0.021
 C3   N2 #6      C1     3   10    1    0     118.076     -1.524     -0.025      0.032      0.340
 C1   N2 #6      C4     1   10    3    0     132.712     13.112     -0.001      0.001     -0.021
 C4   N2 #6      C1     3   10    1    0     132.712     13.112     -0.020     -0.220      0.340
 C3   N2 #6      C4     3   10    3    0     108.184    -12.090     -0.025     -0.166     -0.219
 C4   N2 #6      C3     3   10    3    0     108.184    -12.090     -0.020     -0.131     -0.219
 N2   C4 #7      O1    10    3    7    0     129.837      2.685     -0.020     -0.047      0.353
 O1   C4 #7      N2     7    3   10    0     129.837      2.685     -0.008     -0.041      0.771
 N2   C4 #7      C5    10    3    2    1     101.776     -9.945     -0.020      0.295      0.600
 C5   C4 #7      N2     2    3   10    1     101.776     -9.945      0.037     -0.272      0.298
 O1   C4 #7      C5     7    3    2    1     128.363      5.740     -0.008     -0.090      0.794
 C5   C4 #7      O1     2    3    7    1     128.363      5.740      0.037      0.113      0.214
 N1   C5 #9      C4     9    2    3    3     109.890     -7.758      0.026     -0.152      0.300
 C4   C5 #9      N1     3    2    9    3     109.890     -7.758      0.037     -0.214      0.300
 N1   C5 #9      C6     9    2    2    2     128.334      4.798      0.026      0.094      0.300
 C6   C5 #9      N1     2    2    9    2     128.334      4.798      0.006      0.021      0.300
 C4   C5 #9      C6     3    2    2    2     121.776     10.479      0.037      0.108      0.112
 C6   C5 #9      C4     2    2    3    2     121.776     10.479      0.006      0.024      0.155
 C5   C6 #10     C7     2    2   37    2     126.000      8.492      0.006      0.018      0.143
 C7   C6 #10     C5    37    2    2    2     126.000      8.492      0.021      0.077      0.172
 C5   C6 #10     H5     2    2    5    0     118.649     -2.355      0.006     -0.007      0.207
 H5   C6 #10     C5     5    2    2    0     118.649     -2.355      0.006     -0.005      0.157
 C7   C6 #10     H5    37    2    5    2     115.337     -2.086      0.021     -0.032      0.288
 H5   C6 #10     C7     5    2   37    2     115.337     -2.086      0.006     -0.005      0.153
 C6   C7 #11     C8     2   37   37    1     122.467      2.772      0.021      0.047      0.321
 C8   C7 #11     C6    37   37    2    1     122.467      2.772      0.027      0.044      0.235
 C6   C7 #11     C12    2   37   37    1     118.569     -1.126      0.021     -0.019      0.321
 C12  C7 #11     C6    37   37    2    1     118.569     -1.126      0.030     -0.020      0.235
 C8   C7 #11     C12   37   37   37    0     118.904     -1.073      0.027      0.030     -0.411
 C12  C7 #11     C8    37   37   37    0     118.904     -1.073      0.030      0.033     -0.411
 C7   C8 #12     C9    37   37   37    0     119.901     -0.076      0.027      0.002     -0.411
 C9   C8 #12     C7    37   37   37    0     119.901     -0.076      0.028      0.002     -0.411
 C7   C8 #12     H6    37   37    5    0     119.922     -0.649      0.027     -0.011      0.250
 H6   C8 #12     C7     5   37   37    0     119.922     -0.649      0.005     -0.002      0.279
 C9   C8 #12     H6    37   37    5    0     120.177     -0.394      0.028     -0.007      0.250
 H6   C8 #12     C9     5   37   37    0     120.177     -0.394      0.005     -0.001      0.279
 C8   C9 #13     N3    37   37   45    0     119.654      7.317      0.028      0.155      0.300
 N3   C9 #13     C8    45   37   37    0     119.654      7.317      0.036      0.198      0.300
 C8   C9 #13     C10   37   37   37    0     120.843      0.866      0.028     -0.025     -0.411
 C10  C9 #13     C8    37   37   37    0     120.843      0.866      0.026     -0.024     -0.411
 N3   C9 #13     C10   45   37   37    0     119.501      7.164      0.036      0.194      0.300
 C10  C9 #13     N3    37   37   45    0     119.501      7.164      0.026      0.142      0.300
 C9   N3 #14     O2    37   45   32    0     117.616     -0.241      0.036     -0.007      0.300
 O2   N3 #14     C9    32   45   37    0     117.616     -0.241      0.007     -0.001      0.300
 C9   N3 #14     O3    37   45   32    0     117.901      0.044      0.036      0.001      0.300
 O3   N3 #14     C9    32   45   37    0     117.901      0.044      0.006      0.000      0.300
 O2   N3 #14     O3    32   45   32    0     124.480     -3.556      0.007     -0.019      0.300
 O3   N3 #14     O2    32   45   32    0     124.480     -3.556      0.006     -0.016      0.300
 C9   C10 #17    C11   37   37   37    0     119.302     -0.675      0.026      0.018     -0.411
 C11  C10 #17    C9    37   37   37    0     119.302     -0.675      0.019      0.014     -0.411
 C9   C10 #17    H7    37   37    5    0     121.378      0.807      0.026      0.013      0.250
 H7   C10 #17    C9     5   37   37    0     121.378      0.807      0.004      0.002      0.279
 C11  C10 #17    H7    37   37    5    0     119.319     -1.252      0.019     -0.015      0.250
 H7   C10 #17    C11    5   37   37    0     119.319     -1.252      0.004     -0.004      0.279
 C10  C11 #18    C12   37   37   37    0     120.029      0.052      0.019     -0.001     -0.411
 C12  C11 #18    C10   37   37   37    0     120.029      0.052      0.024     -0.001     -0.411
 C10  C11 #18    H8    37   37    5    0     120.059     -0.512      0.019     -0.006      0.250
 H8   C11 #18    C10    5   37   37    0     120.059     -0.512      0.004     -0.001      0.279
 C12  C11 #18    H8    37   37    5    0     119.912     -0.659      0.024     -0.010      0.250
 H8   C11 #18    C12    5   37   37    0     119.912     -0.659      0.004     -0.002      0.279
 C7   C12 #19    C11   37   37   37    0     121.004      1.027      0.030     -0.031     -0.411
 C11  C12 #19    C7    37   37   37    0     121.004      1.027      0.024     -0.025     -0.411
 C7   C12 #19    H9    37   37    5    0     120.305     -0.266      0.030     -0.005      0.250
 H9   C12 #19    C7     5   37   37    0     120.305     -0.266      0.005     -0.001      0.279
 C11  C12 #19    H9    37   37    5    0     118.687     -1.884      0.024     -0.028      0.250
 H9   C12 #19    C11    5   37   37    0     118.687     -1.884      0.005     -0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4742


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C3   N1   N2 #6         15  3  9 10         0.190       0.000      0.130
 S1   C3   N2   N1 #5         15  3 10  9        -0.155       0.000      0.130
 N1   C3   N2   S1 #1          9  3 10 15         0.162       0.000      0.130
 C1   N2   C3   C4 #7          1 10  3  3         9.619      -0.041     -0.020
 C1   N2   C4   C3 #4          1 10  3  3       -11.575      -0.059     -0.020
 C3   N2   C4   C1 #2          3 10  3  1         8.928      -0.035     -0.020
 N2   C4   O1   C5 #9         10  3  7  2        -1.668       0.007      0.116
 N2   C4   C5   O1 #8         10  3  2  7         1.308       0.004      0.116
 O1   C4   C5   N2 #6          7  3  2 10        -1.634       0.007      0.116
 N1   C5   C4   C6 #10         9  2  3  2         0.083       0.000      0.020
 N1   C5   C6   C4 #7          9  2  2  3        -0.099       0.000      0.020
 C4   C5   C6   N1 #5          3  2  2  9         0.092       0.000      0.020
 C5   C6   C7   H5 #24         2  2 37  5        -1.251       0.001      0.017
 C5   C6   H5   C7 #11         2  2  5 37         1.153       0.000      0.017
 C7   C6   H5   C5 #9         37  2  5  2        -1.119       0.000      0.017
 C6   C7   C8   C12 #19        2 37 37 37         2.486       0.004      0.031
 C6   C7   C12  C8 #12         2 37 37 37        -2.388       0.004      0.031
 C8   C7   C12  C6 #10        37 37 37  2         2.395       0.004      0.031
 C7   C8   C9   H6 #25        37 37 37  5         0.139       0.000      0.015
 C7   C8   H6   C9 #13        37 37  5 37        -0.139       0.000      0.015
 C9   C8   H6   C7 #11        37 37  5 37         0.140       0.000      0.015
 C8   C9   N3   C10 #17       37 37 45 37         0.391       0.000      0.035
 C8   C9   C10  N3 #14        37 37 37 45        -0.396       0.000      0.035
 N3   C9   C10  C8 #12        45 37 37 37         0.391       0.000      0.035
 C9   N3   O2   O3 #16        37 45 32 32        -0.474       0.001      0.150
 C9   N3   O3   O2 #15        37 45 32 32         0.475       0.001      0.150
 O2   N3   O3   C9 #13        32 45 32 37        -0.509       0.001      0.150
 C9   C10  C11  H7 #26        37 37 37  5        -0.307       0.000      0.015
 C9   C10  H7   C11 #18       37 37  5 37         0.313       0.000      0.015
 C11  C10  H7   C9 #13        37 37  5 37        -0.307       0.000      0.015
 C10  C11  C12  H8 #27        37 37 37  5         0.000       0.000      0.015
 C10  C11  H8   C12 #19       37 37  5 37         0.000       0.000      0.015
 C12  C11  H8   C10 #17       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  H9 #28        37 37 37  5        -0.597       0.000      0.015
 C7   C12  H9   C11 #18       37 37  5 37         0.593       0.000      0.015
 C11  C12  H9   C7 #11        37 37  5 37        -0.584       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0991


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #3      C1 #2      N2       15   1   1  10     5      26.371     0.923   0.200  -0.800   1.500
 S1   C2 #3      C1 #2      H1       15   1   1   5     0     -90.704     0.110   1.142  -0.644   0.367
 S1   C2 #3      C1 #2      H2       15   1   1   5     0     147.612     0.110   1.142  -0.644   0.367
 S1   C3 #4      N1 #5      C5       15   3   9   2     0    -178.430     0.012   0.000  16.000   0.000
 S1   C3 #4      N2 #6      C1       15   3  10   1     5       6.659     0.081   0.000   6.000   0.000
 S1   C3 #4      N2 #6      C4       15   3  10   3     0     176.529     0.022   0.000   6.000   0.000
 C1   C2 #3      S1 #1      C3        1   1  15   3     5     -20.753     0.246   0.000   0.000   0.336
 C1   N2 #6      C3 #4      N1        1  10   3   9     0    -173.167     0.085   0.000   6.000   0.000
 C1   N2 #6      C4 #7      O1        1  10   3   7     0      -7.180    -0.361  -0.319   6.294  -0.147
 C1   N2 #6      C4 #7      C5        1  10   3   2     2     171.116     0.143   0.000   6.000   0.000
 C2   S1 #1      C3 #4      N1        1  15   3   9     0    -170.940     0.035   0.000   1.423   0.000
 C2   S1 #1      C3 #4      N2        1  15   3  10     5       9.264     0.037   0.000   1.423   0.000
 C2   C1 #2      N2 #6      C3        1   1  10   3     5     -22.616     0.000   0.000   0.000   0.000
 C2   C1 #2      N2 #6      C4        1   1  10   3     0     170.529     0.069  -1.027   0.694   0.948
 C3   S1 #1      C2 #3      H3        3  15   1   5     0      97.194     0.274   0.000   0.000   0.400
 C3   S1 #1      C2 #3      H4        3  15   1   5     0    -143.031     0.271   0.000   0.000   0.400
 C3   N1 #5      C5 #9      C4        3   9   2   3     1       0.919     0.000   0.000   1.800   0.000
 C3   N1 #5      C5 #9      C6        3   9   2   2     1    -178.976     0.001   0.000   1.800   0.000
 C3   N2 #6      C1 #2      H1        3  10   1   5     0      96.727     0.432  -2.099   1.363   0.021
 C3   N2 #6      C1 #2      H2        3  10   1   5     0    -145.489     0.266  -2.099   1.363   0.021
 C3   N2 #6      C4 #7      O1        3  10   3   7     0    -174.987    -0.005   0.776  -0.585  -0.145
 C3   N2 #6      C4 #7      C5        3  10   3   2     2       3.309     0.020   0.000   6.000   0.000
 N1   C3 #4      N2 #6      C4        9   3  10   3     0      -3.297     0.020   0.000   6.000   0.000
 N1   C5 #9      C4 #7      N2        9   2   3  10     1      -2.700     0.006   0.000   2.500   0.000
 N1   C5 #9      C4 #7      O1        9   2   3   7     1     175.631     0.015   0.000   2.500   0.000
 N1   C5 #9      C6 #10     C7        9   2   2  37     0       0.164     0.000   0.000  12.000   0.000
 N1   C5 #9      C6 #10     H5        9   2   2   5     0     178.739     0.006   0.000  12.000   0.000
 N2   C1 #2      C2 #3      H3       10   1   1   5     0     -89.746     0.211   0.000   0.000   0.427
 N2   C1 #2      C2 #3      H4       10   1   1   5     0     148.220     0.233   0.000   0.000   0.427
 N2   C3 #4      N1 #5      C5       10   3   9   2     0       1.355     0.009   0.000  16.000   0.000
 N2   C4 #7      C5 #9      C6       10   3   2   2     1     177.203     0.006   0.095   1.583   0.380
 C4   N2 #6      C1 #2      H1        3  10   1   5     0     -70.128    -0.199  -2.099   1.363   0.021
 C4   N2 #6      C1 #2      H2        3  10   1   5     0      47.656    -1.010  -2.099   1.363   0.021
 C4   C5 #9      C6 #10     C7        3   2   2  37     0    -179.719     0.000   0.000  12.000   0.000
 C4   C5 #9      C6 #10     H5        3   2   2   5     0      -1.144     0.005   0.000  12.000   0.000
 O1   C4 #7      C5 #9      C6        7   3   2   2     1      -4.466     0.373   0.362   1.978   0.000
 C5   C6 #10     C7 #11     C8        2   2  37  37     1     -40.117     0.748   0.000   1.542   0.434
 C5   C6 #10     C7 #11     C12       2   2  37  37     1     142.713     0.864   0.000   1.542   0.434
 C6   C7 #11     C8 #12     C9        2  37  37  37     0    -178.630     0.004   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H6        2  37  37   5     0       1.530     0.005   0.000   7.000   0.000
 C6   C7 #11     C12 #19    C11       2  37  37  37     0     178.776     0.003   0.000   7.000   0.000
 C6   C7 #11     C12 #19    H9        2  37  37   5     0      -1.916     0.008   0.000   7.000   0.000
 C7   C8 #12     C9 #13     N3       37  37  37  45     0    -179.882     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0       0.574     0.001   0.000   7.000   0.000
 C7   C12 #19    C11 #18    C10      37  37  37  37     0      -0.617     0.001   0.000   7.000   0.000
 C7   C12 #19    C11 #18    H8       37  37  37   5     0     179.380     0.001   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H5       37  37   2   5     1     141.266     0.255   0.000   1.308  -0.357
 C8   C7 #11     C12 #19    C11      37  37  37  37     0       1.504     0.005   0.000   7.000   0.000
 C8   C7 #11     C12 #19    H9       37  37  37   5     0    -179.188     0.001   0.000   7.000   0.000
 C8   C9 #13     N3 #14     O2       37  37  45  32     0     169.088     0.065   0.000   1.800   0.000
 C8   C9 #13     N3 #14     O3       37  37  45  32     0     -11.448     0.071   0.000   1.800   0.000
 C8   C9 #13     C10 #17    C11      37  37  37  37     0       0.326     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #17    H7       37  37  37   5     0     179.967     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     C12      37  37  37  37     0      -1.470     0.005   0.000   7.000   0.000
 C9   C10 #17    C11 #18    C12      37  37  37  37     0      -0.307     0.000   0.000   7.000   0.000
 C9   C10 #17    C11 #18    H8       37  37  37   5     0     179.696     0.000   0.000   7.000   0.000
 N3   C9 #13     C8 #12     H6       45  37  37   5     0      -0.042     0.000   0.000   7.000   0.000
 N3   C9 #13     C10 #17    C11      45  37  37  37     0    -179.218     0.001   0.000   7.000   0.000
 N3   C9 #13     C10 #17    H7       45  37  37   5     0       0.423     0.000   0.000   7.000   0.000
 O2   N3 #14     C9 #13     C10      32  45  37  37     0     -11.362     0.070   0.000   1.800   0.000
 O3   N3 #14     C9 #13     C10      32  45  37  37     0     168.102     0.077   0.000   1.800   0.000
 C10  C9 #13     C8 #12     H6       37  37  37   5     0    -179.586     0.000   0.000   7.000   0.000
 C10  C11 #18    C12 #19    H9       37  37  37   5     0    -179.936     0.000   0.000   7.000   0.000
 C12  C7 #11     C6 #10     H5       37  37   2   5     1     -35.903     0.326   0.000   1.308  -0.357
 C12  C7 #11     C8 #12     H6       37  37  37   5     0     178.691     0.004   0.000   7.000   0.000
 C12  C11 #18    C10 #17    H7       37  37  37   5     0    -179.955     0.000   0.000   7.000   0.000
 H1   C1 #2      C2 #3      H3        5   1   1   5     0     153.179    -0.136   0.284  -1.386   0.314
 H1   C1 #2      C2 #3      H4        5   1   1   5     0      31.146     0.040   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H3        5   1   1   5     0      31.495     0.030   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H4        5   1   1   5     0     -90.538    -1.084   0.284  -1.386   0.314
 H7   C10 #17    C11 #18    H8        5  37  37   5     0       0.048     0.000   0.000   7.000   0.000
 H8   C11 #18    C12 #19    H9        5  37  37   5     0       0.061     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.8083


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     4.055    24.912    53.341   -28.429   -23.342     2.484

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      C1 #2       3.554   -0.041    0.200   -0.241  -12.880  3.867  0.069 
 N1 #5      C2 #3       3.844   -0.069    0.075   -0.144   -9.135  3.867  0.069 
 C4 #7      S1 #1       3.748   -0.011    0.531   -0.542  -14.978  4.198  0.129 
 C4 #7      C2 #3       3.702   -0.052    0.159   -0.211    9.399  3.961  0.068 
 O1 #8      S1 #1       4.846   -0.058    0.010   -0.068   14.343  4.040  0.113 
 O1 #8      C1 #2       3.105    0.199    0.650   -0.451  -13.501  3.747  0.067 
 O1 #8      C3 #4       3.370   -0.005    0.270   -0.276  -27.023  3.776  0.066 
 O1 #8      N1 #5       3.540   -0.069    0.108   -0.177   24.558  3.655  0.072 
 C5 #9      S1 #1       3.796    0.014    0.604   -0.590   -4.455  4.286  0.134 
 C5 #9      C1 #2       3.642   -0.008    0.269   -0.276    3.753  4.075  0.067 
 C5 #9      C2 #3       4.411   -0.055    0.024   -0.079    3.174  4.075  0.067 
 C6 #10     S1 #1       5.083   -0.073    0.014   -0.087    4.282  4.286  0.134 
 C6 #10     C3 #4       3.399    0.193    0.642   -0.449   -8.386  4.095  0.067 
 C6 #10     N2 #6       3.495    0.065    0.422   -0.357    5.265  4.055  0.068 
 C6 #10     O1 #8       2.970    0.816    1.545   -0.730    8.386  3.916  0.061 
 C7 #11     C3 #4       4.274   -0.063    0.039   -0.101    1.420  4.095  0.067 
 C7 #11     N1 #5       3.064    0.817    1.582   -0.765   -1.410  4.015  0.066 
 C7 #11     C4 #7       3.881   -0.058    0.132   -0.190    1.108  4.095  0.067 
 C7 #11     O1 #8       4.440   -0.042    0.012   -0.053   -1.197  3.916  0.061 
 C8 #12     C3 #4       4.397   -0.057    0.027   -0.084   -7.291  4.095  0.067 
 C8 #12     N1 #5       3.132    0.594    1.259   -0.665    9.722  4.015  0.066 
 C8 #12     C4 #7       4.575   -0.049    0.016   -0.065   -6.630  4.095  0.067 
 C8 #12     C5 #9       3.109    1.224    2.164   -0.940   -2.192  4.193  0.068 
 C9 #13     N1 #5       4.396   -0.053    0.020   -0.073   -6.168  4.015  0.066 
 C9 #13     C5 #9       4.478   -0.059    0.029   -0.088    1.808  4.193  0.068 
 C9 #13     C6 #10      3.791   -0.023    0.238   -0.261   -1.538  4.193  0.068 
 N3 #14     C7 #11      3.766   -0.037    0.210   -0.247    1.681  4.115  0.069 
 O2 #15     C8 #12      3.578   -0.022    0.225   -0.247    5.354  3.955  0.064 
 O3 #16     C7 #11      4.150   -0.059    0.035   -0.094   -1.168  3.955  0.064 
 O3 #16     C8 #12      2.753    2.419    3.754   -1.335    6.931  3.955  0.064 
 C10 #17    C6 #10      4.287   -0.066    0.051   -0.117    2.049  4.193  0.068 
 C10 #17    C7 #11      2.818    3.647    5.403   -1.756   -0.370  4.193  0.068 
 C10 #17    O2 #15      2.744    2.508    3.872   -1.364    6.954  3.955  0.064 
 C10 #17    O3 #16      3.576   -0.022    0.227   -0.248    5.358  3.955  0.064 
 C11 #18    C6 #10      3.766   -0.015    0.258   -0.273    1.746  4.193  0.068 
 C11 #18    C8 #12      2.801    3.873    5.698   -1.825    1.965  4.193  0.068 
 C11 #18    N3 #14      3.752   -0.033    0.220   -0.253   -8.912  4.115  0.069 
 C11 #18    O2 #15      4.134   -0.060    0.036   -0.096    6.191  3.955  0.064 
 C12 #19    N1 #5       4.317   -0.057    0.026   -0.083    7.084  4.015  0.066 
 C12 #19    C5 #9       3.659    0.035    0.364   -0.329   -1.867  4.193  0.068 
 C12 #19    C9 #13      2.779    4.189    6.111   -1.922   -1.757  4.193  0.068 
 C12 #19    N3 #14      4.245   -0.067    0.046   -0.113  -10.518  4.115  0.069 
 H1 #20     S1 #1       3.164    0.235    0.598   -0.363    0.000  3.929  0.044 
 H1 #20     C3 #4       2.926    0.145    0.369   -0.224    0.000  3.633  0.027 
 H1 #20     C4 #7       2.930    0.142    0.364   -0.222    0.000  3.633  0.027 
 H1 #20     O1 #8       3.316   -0.036    0.031   -0.067    0.000  3.280  0.036 
 H1 #20     C5 #9       4.036   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2 #21     S1 #1       3.619   -0.027    0.125   -0.152    0.000  3.929  0.044 
 H2 #21     C3 #4       3.235   -0.001    0.116   -0.117    0.000  3.633  0.027 
 H2 #21     C4 #7       2.852    0.223    0.488   -0.264    0.000  3.633  0.027 
 H2 #21     O1 #8       3.053   -0.026    0.089   -0.116    0.000  3.280  0.036 
 H3 #22     C3 #4       3.079    0.047    0.208   -0.161    0.000  3.633  0.027 
 H3 #22     N2 #6       2.876    0.151    0.389   -0.239    0.000  3.563  0.030 
 H3 #22     H1 #20      3.047   -0.021    0.016   -0.036    0.000  2.970  0.022 
 H3 #22     H2 #21      2.401    0.106    0.278   -0.172    0.000  2.970  0.022 
 H4 #23     C3 #4       3.476   -0.025    0.048   -0.073    0.000  3.633  0.027 
 H4 #23     N2 #6       3.283   -0.018    0.083   -0.101    0.000  3.563  0.030 
 H4 #23     H1 #20      2.403    0.105    0.276   -0.171    0.000  2.970  0.022 
 H4 #23     H2 #21      2.770   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H5 #24     N1 #5       3.402   -0.031    0.043   -0.074   -6.721  3.489  0.031 
 H5 #24     C4 #7       2.673    0.547    0.946   -0.400    8.446  3.633  0.027 
 H5 #24     O1 #8       2.680    0.146    0.414   -0.269  -10.399  3.280  0.036 
 H5 #24     C8 #12      3.377   -0.001    0.104   -0.105   -1.635  3.793  0.025 
 H5 #24     C12 #19     2.706    0.705    1.141   -0.436   -2.034  3.793  0.025 
 H6 #25     C3 #4       3.803   -0.025    0.015   -0.041    8.416  3.633  0.027 
 H6 #25     N1 #5       2.640    0.432    0.811   -0.380  -11.500  3.489  0.031 
 H6 #25     C5 #9       2.909    0.282    0.556   -0.274    3.121  3.793  0.025 
 H6 #25     C6 #10      2.749    0.586    0.979   -0.394   -2.381  3.793  0.025 
 H6 #25     N3 #14      2.696    0.557    0.963   -0.406   12.340  3.667  0.028 
 H6 #25     O3 #16      2.457    0.759    1.288   -0.529  -10.330  3.368  0.034 
 H6 #25     C10 #17     3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H6 #25     C11 #18     3.890   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H6 #25     C12 #19     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #26     C7 #11      3.906   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H7 #26     C8 #12      3.429   -0.008    0.086   -0.095   -1.611  3.793  0.025 
 H7 #26     N3 #14      2.712    0.518    0.909   -0.391   12.269  3.667  0.028 
 H7 #26     O2 #15      2.467    0.724    1.241   -0.517  -10.292  3.368  0.034 
 H7 #26     C12 #19     3.399   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #27     C7 #11      3.420   -0.007    0.089   -0.096    0.306  3.793  0.025 
 H8 #27     C8 #12      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H8 #27     C9 #13      3.400   -0.004    0.096   -0.100    1.440  3.793  0.025 
 H8 #27     H7 #26      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H9 #28     C5 #9       3.892   -0.024    0.018   -0.042    2.343  3.793  0.025 
 H9 #28     C6 #10      2.679    0.786    1.250   -0.464   -2.442  3.793  0.025 
 H9 #28     C8 #12      3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H9 #28     C9 #13      3.867   -0.024    0.019   -0.043    1.691  3.793  0.025 
 H9 #28     C10 #17     3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H9 #28     H5 #24      2.534    0.030    0.151   -0.121    2.891  2.970  0.022 
 H9 #28     H8 #27      2.463    0.063    0.209   -0.146    2.230  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JATBIP
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C1 #2         3    O1 #3         6    C2 #4         1
 O2 #5         6    C3 #6         1    H1 #7         5    H2 #8         5
 H3 #9         5    H4 #10        5    H5 #11        5    H6 #12        5
 N1B #13       9    C1B #14       3    O1B #15       6    O2B #16       6
 C2B #17       1    C3B #18       1    H1B #19       5    H2B #20       5
 H3B #21       5    H4B #22       5    H5B #23       5    H6B #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C1 #2       C=N    O1 #3       OC=N   C2 #4       CR  
 O2 #5       OC=N   C3 #6       CR     H1 #7       HC     H2 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HC     H6 #12      HC  
 N1B #13     N=C    C1B #14     C=N    O1B #15     OC=N   O2B #16     OC=N
 C2B #17     CR     C3B #18     CR     H1B #19     HC     H2B #20     HC  
 H3B #21     HC     H4B #22     HC     H5B #23     HC     H6B #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.450    C1 #2      0.750    O1 #3     -0.430    C2 #4      0.280
 O2 #5     -0.430    C3 #6      0.280    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 N1B #13   -0.450    C1B #14    0.750    O1B #15   -0.430    O2B #16   -0.430
 C2B #17    0.280    C3B #18    0.280    H1B #19    0.000    H2B #20    0.000
 H3B #21    0.000    H4B #22    0.000    H5B #23    0.000    H6B #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3      0.000    C2 #4      0.000
 O2 #5      0.000    C3 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 N1B #13    0.000    C1B #14    0.000    O1B #15    0.000    O2B #16    0.000
 C2B #17    0.000    C3B #18    0.000    H1B #19    0.000    H2B #20    0.000
 H3B #21    0.000    H4B #22    0.000    H5B #23    0.000    H6B #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.42045
 
 Bond Stretching          0.37737
 Angle Bending           11.26867
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.54995
 Bond Torsion
     Rotatable Bonds      3.36745
     Ring Bonds           0.00000
     Total Torsion        3.36745
 Nonbonded
     vdW Repulsion       39.75058
     vdW Attraction     -18.96166
     Net vdW             20.78891
 Electrostatic          -40.77280
 
     RMS gradient =  2.73E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2          9    3     0      1.295    1.290    0.005     0.020    10.077
 N1 #1      N1B #13        9    9     1      1.401    1.384    0.017     0.074     3.808
 C1 #2      O1 #3          3    6     0      1.362    1.355    0.007     0.019     5.801
 C1 #2      O2 #5          3    6     0      1.361    1.355    0.006     0.014     5.801
 O1 #3      C2 #4          6    1     0      1.430    1.418    0.012     0.049     5.047
 C2 #4      H1 #7          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H2 #8          1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #4      H3 #9          1    5     0      1.094    1.093    0.001     0.001     4.766
 O2 #5      C3 #6          6    1     0      1.429    1.418    0.011     0.046     5.047
 C3 #6      H4 #10         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H5 #11         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H6 #12         1    5     0      1.094    1.093    0.001     0.001     4.766
 N1B #13    C1B #14        9    3     0      1.295    1.290    0.005     0.020    10.077
 C1B #14    O1B #15        3    6     0      1.362    1.355    0.007     0.019     5.801
 C1B #14    O2B #16        3    6     0      1.361    1.355    0.006     0.014     5.801
 O1B #15    C2B #17        6    1     0      1.430    1.418    0.012     0.049     5.047
 O2B #16    C3B #18        6    1     0      1.429    1.418    0.011     0.046     5.047
 C2B #17    H1B #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2B #17    H2B #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2B #17    H3B #21        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3B #18    H4B #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3B #18    H5B #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3B #18    H6B #24        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.3774


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N1B    3    9    9    1     113.640    108.355      5.285      0.820      1.390
 N1   C1 #2      O1     9    3    6    0     123.572    119.478      4.094      0.455      1.275
 N1   C1 #2      O2     9    3    6    0     123.119    119.478      3.641      0.361      1.275
 O1   C1 #2      O2     6    3    6    0     113.309    109.094      4.215      0.634      1.678
 C1   O1 #3      C2     3    6    1    0     118.178    108.055     10.123      1.927      0.923
 O1   C2 #4      H1     6    1    5    0     107.906    108.577     -0.671      0.008      0.781
 O1   C2 #4      H2     6    1    5    0     110.525    108.577      1.948      0.064      0.781
 O1   C2 #4      H3     6    1    5    0     110.525    108.577      1.948      0.064      0.781
 H1   C2 #4      H2     5    1    5    0     108.331    108.836     -0.505      0.003      0.516
 H1   C2 #4      H3     5    1    5    0     108.331    108.836     -0.505      0.003      0.516
 H2   C2 #4      H3     5    1    5    0     111.114    108.836      2.278      0.058      0.516
 C1   O2 #5      C3     3    6    1    0     115.386    108.055      7.331      1.032      0.923
 O2   C3 #6      H4     6    1    5    0     107.901    108.577     -0.676      0.008      0.781
 O2   C3 #6      H5     6    1    5    0     110.600    108.577      2.023      0.069      0.781
 O2   C3 #6      H6     6    1    5    0     110.600    108.577      2.023      0.069      0.781
 H4   C3 #6      H5     5    1    5    0     108.302    108.836     -0.534      0.003      0.516
 H4   C3 #6      H6     5    1    5    0     108.302    108.836     -0.534      0.003      0.516
 H5   C3 #6      H6     5    1    5    0     111.025    108.836      2.189      0.053      0.516
 N1   N1B #13    C1B    9    9    3    1     113.640    108.355      5.285      0.820      1.390
 N1B  C1B #14    O1B    9    3    6    0     123.572    119.478      4.094      0.455      1.275
 N1B  C1B #14    O2B    9    3    6    0     123.119    119.478      3.641      0.361      1.275
 O1B  C1B #14    O2B    6    3    6    0     113.309    109.094      4.215      0.634      1.678
 C1B  O1B #15    C2B    3    6    1    0     118.178    108.055     10.123      1.927      0.923
 C1B  O2B #16    C3B    3    6    1    0     115.386    108.055      7.331      1.032      0.923
 O1B  C2B #17    H1B    6    1    5    0     107.906    108.577     -0.671      0.008      0.781
 O1B  C2B #17    H2B    6    1    5    0     110.525    108.577      1.948      0.064      0.781
 O1B  C2B #17    H3B    6    1    5    0     110.525    108.577      1.948      0.064      0.781
 H1B  C2B #17    H2B    5    1    5    0     108.331    108.836     -0.505      0.003      0.516
 H1B  C2B #17    H3B    5    1    5    0     108.331    108.836     -0.505      0.003      0.516
 H2B  C2B #17    H3B    5    1    5    0     111.114    108.836      2.278      0.058      0.516
 O2B  C3B #18    H4B    6    1    5    0     107.901    108.577     -0.676      0.008      0.781
 O2B  C3B #18    H5B    6    1    5    0     110.600    108.577      2.023      0.069      0.781
 O2B  C3B #18    H6B    6    1    5    0     110.600    108.577      2.023      0.069      0.781
 H4B  C3B #18    H5B    5    1    5    0     108.302    108.836     -0.534      0.003      0.516
 H4B  C3B #18    H6B    5    1    5    0     108.302    108.836     -0.534      0.003      0.516
 H5B  C3B #18    H6B    5    1    5    0     111.025    108.836      2.189      0.053      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.2687


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N1B    3    9    9    2     113.640      5.285      0.005      0.021      0.300
 N1B  N1 #1      C1     9    9    3    2     113.640      5.285      0.017      0.066      0.300
 N1   C1 #2      O1     9    3    6    0     123.572      4.094      0.005      0.016      0.300
 O1   C1 #2      N1     6    3    9    0     123.572      4.094      0.007      0.021      0.300
 N1   C1 #2      O2     9    3    6    0     123.119      3.641      0.005      0.014      0.300
 O2   C1 #2      N1     6    3    9    0     123.119      3.641      0.006      0.016      0.300
 O1   C1 #2      O2     6    3    6    0     113.309      4.215      0.007      0.022      0.300
 O2   C1 #2      O1     6    3    6    0     113.309      4.215      0.006      0.019      0.300
 C1   O1 #3      C2     3    6    1    0     118.178     10.123      0.007      0.044      0.252
 C2   O1 #3      C1     1    6    3    0     118.178     10.123      0.012     -0.046     -0.153
 O1   C2 #4      H1     6    1    5    0     107.906     -0.671      0.012     -0.009      0.436
 H1   C2 #4      O1     5    1    6    0     107.906     -0.671      0.001      0.000      0.013
 O1   C2 #4      H2     6    1    5    0     110.525      1.948      0.012      0.025      0.436
 H2   C2 #4      O1     5    1    6    0     110.525      1.948      0.001      0.000      0.013
 O1   C2 #4      H3     6    1    5    0     110.525      1.948      0.012      0.025      0.436
 H3   C2 #4      O1     5    1    6    0     110.525      1.948      0.001      0.000      0.013
 H1   C2 #4      H2     5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H2   C2 #4      H1     5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H1   C2 #4      H3     5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H3   C2 #4      H1     5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H2   C2 #4      H3     5    1    5    0     111.114      2.278      0.001      0.001      0.115
 H3   C2 #4      H2     5    1    5    0     111.114      2.278      0.001      0.001      0.115
 C1   O2 #5      C3     3    6    1    0     115.386      7.331      0.006      0.027      0.252
 C3   O2 #5      C1     1    6    3    0     115.386      7.331      0.011     -0.032     -0.153
 O2   C3 #6      H4     6    1    5    0     107.901     -0.676      0.011     -0.008      0.436
 H4   C3 #6      O2     5    1    6    0     107.901     -0.676      0.001      0.000      0.013
 O2   C3 #6      H5     6    1    5    0     110.600      2.023      0.011      0.025      0.436
 H5   C3 #6      O2     5    1    6    0     110.600      2.023      0.001      0.000      0.013
 O2   C3 #6      H6     6    1    5    0     110.600      2.023      0.011      0.025      0.436
 H6   C3 #6      O2     5    1    6    0     110.600      2.023      0.001      0.000      0.013
 H4   C3 #6      H5     5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H5   C3 #6      H4     5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H4   C3 #6      H6     5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H6   C3 #6      H4     5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H5   C3 #6      H6     5    1    5    0     111.025      2.189      0.001      0.001      0.115
 H6   C3 #6      H5     5    1    5    0     111.025      2.189      0.001      0.001      0.115
 N1   N1B #13    C1B    9    9    3    2     113.640      5.285      0.017      0.066      0.300
 C1B  N1B #13    N1     3    9    9    2     113.640      5.285      0.005      0.021      0.300
 N1B  C1B #14    O1B    9    3    6    0     123.572      4.094      0.005      0.016      0.300
 O1B  C1B #14    N1B    6    3    9    0     123.572      4.094      0.007      0.021      0.300
 N1B  C1B #14    O2B    9    3    6    0     123.119      3.641      0.005      0.014      0.300
 O2B  C1B #14    N1B    6    3    9    0     123.119      3.641      0.006      0.016      0.300
 O1B  C1B #14    O2B    6    3    6    0     113.309      4.215      0.007      0.022      0.300
 O2B  C1B #14    O1B    6    3    6    0     113.309      4.215      0.006      0.019      0.300
 C1B  O1B #15    C2B    3    6    1    0     118.178     10.123      0.007      0.044      0.252
 C2B  O1B #15    C1B    1    6    3    0     118.178     10.123      0.012     -0.046     -0.153
 C1B  O2B #16    C3B    3    6    1    0     115.386      7.331      0.006      0.027      0.252
 C3B  O2B #16    C1B    1    6    3    0     115.386      7.331      0.011     -0.032     -0.153
 O1B  C2B #17    H1B    6    1    5    0     107.906     -0.671      0.012     -0.009      0.436
 H1B  C2B #17    O1B    5    1    6    0     107.906     -0.671      0.001      0.000      0.013
 O1B  C2B #17    H2B    6    1    5    0     110.525      1.948      0.012      0.025      0.436
 H2B  C2B #17    O1B    5    1    6    0     110.525      1.948      0.001      0.000      0.013
 O1B  C2B #17    H3B    6    1    5    0     110.525      1.948      0.012      0.025      0.436
 H3B  C2B #17    O1B    5    1    6    0     110.525      1.948      0.001      0.000      0.013
 H1B  C2B #17    H2B    5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H2B  C2B #17    H1B    5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H1B  C2B #17    H3B    5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H3B  C2B #17    H1B    5    1    5    0     108.331     -0.505      0.001      0.000      0.115
 H2B  C2B #17    H3B    5    1    5    0     111.114      2.278      0.001      0.001      0.115
 H3B  C2B #17    H2B    5    1    5    0     111.114      2.278      0.001      0.001      0.115
 O2B  C3B #18    H4B    6    1    5    0     107.901     -0.676      0.011     -0.008      0.436
 H4B  C3B #18    O2B    5    1    6    0     107.901     -0.676      0.001      0.000      0.013
 O2B  C3B #18    H5B    6    1    5    0     110.600      2.023      0.011      0.025      0.436
 H5B  C3B #18    O2B    5    1    6    0     110.600      2.023      0.001      0.000      0.013
 O2B  C3B #18    H6B    6    1    5    0     110.600      2.023      0.011      0.025      0.436
 H6B  C3B #18    O2B    5    1    6    0     110.600      2.023      0.001      0.000      0.013
 H4B  C3B #18    H5B    5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H5B  C3B #18    H4B    5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H4B  C3B #18    H6B    5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H6B  C3B #18    H4B    5    1    5    0     108.302     -0.534      0.001      0.000      0.115
 H5B  C3B #18    H6B    5    1    5    0     111.025      2.189      0.001      0.001      0.115
 H6B  C3B #18    H5B    5    1    5    0     111.025      2.189      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5500


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   O1   O2 #5          9  3  6  6         0.000       0.000      0.130
 N1   C1   O2   O1 #3          9  3  6  6         0.000       0.000      0.130
 O1   C1   O2   N1 #1          6  3  6  9         0.000       0.000      0.130
 N1B  C1B  O1B  O2B #16        9  3  6  6         0.000       0.000      0.130
 N1B  C1B  O2B  O1B #15        9  3  6  6         0.000       0.000      0.130
 O1B  C1B  O2B  N1B #13        6  3  6  9         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      O1 #3      C2        9   3   6   1     0     180.000     0.000   0.000   5.500   0.000
 N1   C1 #2      O2 #5      C3        9   3   6   1     0       0.001     0.000   0.000   5.500   0.000
 N1   N1B #13    C1B #14    O1B       9   9   3   6     0      -0.001     0.000   0.000  16.000   0.000
 N1   N1B #13    C1B #14    O2B       9   9   3   6     0    -180.000     0.000   0.000  16.000   0.000
 C1   N1 #1      N1B #13    C1B       3   9   9   3     1     180.000     0.000   0.000   1.800   0.000
 C1   O1 #3      C2 #4      H1        3   6   1   5     0    -180.000     0.000   0.572   0.000  -0.304
 C1   O1 #3      C2 #4      H2        3   6   1   5     0      61.713     0.421   0.572   0.000  -0.304
 C1   O1 #3      C2 #4      H3        3   6   1   5     0     -61.713     0.421   0.572   0.000  -0.304
 C1   O2 #5      C3 #6      H4        3   6   1   5     0     180.000     0.000   0.572   0.000  -0.304
 C1   O2 #5      C3 #6      H5        3   6   1   5     0      61.708     0.421   0.572   0.000  -0.304
 C1   O2 #5      C3 #6      H6        3   6   1   5     0     -61.710     0.421   0.572   0.000  -0.304
 O1   C1 #2      N1 #1      N1B       6   3   9   9     0       0.001     0.000   0.000  16.000   0.000
 O1   C1 #2      O2 #5      C3        6   3   6   1     0    -180.000     0.000   0.000   5.500   0.000
 C2   O1 #3      C1 #2      O2        1   6   3   6     0       0.000     0.000   0.000   5.500   0.000
 O2   C1 #2      N1 #1      N1B       6   3   9   9     0     180.000     0.000   0.000  16.000   0.000
 N1B  C1B #14    O1B #15    C2B       9   3   6   1     0    -180.000     0.000   0.000   5.500   0.000
 N1B  C1B #14    O2B #16    C3B       9   3   6   1     0      -0.001     0.000   0.000   5.500   0.000
 C1B  O1B #15    C2B #17    H1B       3   6   1   5     0     180.000     0.000   0.572   0.000  -0.304
 C1B  O1B #15    C2B #17    H2B       3   6   1   5     0     -61.713     0.421   0.572   0.000  -0.304
 C1B  O1B #15    C2B #17    H3B       3   6   1   5     0      61.713     0.421   0.572   0.000  -0.304
 C1B  O2B #16    C3B #18    H4B       3   6   1   5     0    -180.000     0.000   0.572   0.000  -0.304
 C1B  O2B #16    C3B #18    H5B       3   6   1   5     0     -61.708     0.421   0.572   0.000  -0.304
 C1B  O2B #16    C3B #18    H6B       3   6   1   5     0      61.710     0.421   0.572   0.000  -0.304
 O1B  C1B #14    O2B #16    C3B       6   3   6   1     0     180.000     0.000   0.000   5.500   0.000
 O2B  C1B #14    O1B #15    C2B       6   3   6   1     0       0.000     0.000   0.000   5.500   0.000

   TOTAL TORSION STRAIN ENERGY =     3.3674


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -16.616    20.789    39.751   -18.962   -40.773     3.367

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       3.613   -0.053    0.163   -0.216   -8.567  3.867  0.069 
 O2 #5      C2 #4       2.576    3.110    4.698   -1.589  -11.421  3.771  0.068 
 C3 #6      N1 #1       2.689    2.628    4.073   -1.445  -11.456  3.867  0.069 
 C3 #6      O1 #3       3.574   -0.059    0.134   -0.193   -8.274  3.771  0.068 
 C3 #6      C2 #4       4.004   -0.067    0.055   -0.122    6.422  3.938  0.068 
 H1 #7      C1 #2       3.290   -0.010    0.095   -0.105    0.000  3.633  0.027 
 H1 #7      O2 #5       3.656   -0.028    0.010   -0.038    0.000  3.325  0.035 
 H2 #8      C1 #2       2.713    0.453    0.816   -0.364    0.000  3.633  0.027 
 H2 #8      O2 #5       2.563    0.376    0.757   -0.381    0.000  3.325  0.035 
 H3 #9      C1 #2       2.713    0.453    0.816   -0.364    0.000  3.633  0.027 
 H3 #9      O2 #5       2.563    0.376    0.757   -0.381    0.000  3.325  0.035 
 H4 #10     N1 #1       3.766   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H4 #10     C1 #2       3.267   -0.006    0.103   -0.110    0.000  3.633  0.027 
 H5 #11     N1 #1       2.682    0.346    0.689   -0.343    0.000  3.489  0.031 
 H5 #11     C1 #2       2.668    0.559    0.964   -0.405    0.000  3.633  0.027 
 H6 #12     N1 #1       2.682    0.346    0.689   -0.343    0.000  3.489  0.031 
 H6 #12     C1 #2       2.668    0.559    0.964   -0.405    0.000  3.633  0.027 
 N1B #13    O1 #3       2.614    2.198    3.527   -1.328   18.089  3.682  0.073 
 N1B #13    C2 #4       4.043   -0.065    0.039   -0.103  -10.222  3.867  0.069 
 N1B #13    O2 #5       3.554   -0.069    0.114   -0.183   13.371  3.682  0.073 
 N1B #13    C3 #6       4.086   -0.063    0.034   -0.097  -10.115  3.867  0.069 
 C1B #14    C1 #2       3.403    0.090    0.468   -0.378   40.568  3.984  0.068 
 C1B #14    O1 #3       3.908   -0.065    0.047   -0.112  -27.057  3.799  0.067 
 O1B #15    N1 #1       2.614    2.198    3.527   -1.328   18.089  3.682  0.073 
 O1B #15    C1 #2       3.908   -0.065    0.047   -0.112  -27.057  3.799  0.067 
 O2B #16    N1 #1       3.554   -0.069    0.114   -0.183   13.371  3.682  0.073 
 C2B #17    N1 #1       4.043   -0.065    0.039   -0.103  -10.222  3.867  0.069 
 C2B #17    N1B #13     3.613   -0.053    0.163   -0.216   -8.567  3.867  0.069 
 C2B #17    O2B #16     2.576    3.110    4.698   -1.589  -11.421  3.771  0.068 
 C3B #18    N1 #1       4.086   -0.063    0.034   -0.097  -10.115  3.867  0.069 
 C3B #18    N1B #13     2.689    2.628    4.073   -1.445  -11.456  3.867  0.069 
 C3B #18    O1B #15     3.574   -0.059    0.134   -0.193   -8.274  3.771  0.068 
 C3B #18    C2B #17     4.004   -0.067    0.055   -0.122    6.422  3.938  0.068 
 H1B #19    C1B #14     3.290   -0.010    0.095   -0.105    0.000  3.633  0.027 
 H1B #19    O2B #16     3.656   -0.028    0.010   -0.038    0.000  3.325  0.035 
 H2B #20    C1B #14     2.713    0.453    0.816   -0.364    0.000  3.633  0.027 
 H2B #20    O2B #16     2.563    0.376    0.757   -0.381    0.000  3.325  0.035 
 H3B #21    C1B #14     2.713    0.453    0.816   -0.364    0.000  3.633  0.027 
 H3B #21    O2B #16     2.563    0.376    0.757   -0.381    0.000  3.325  0.035 
 H4B #22    N1B #13     3.766   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H4B #22    C1B #14     3.267   -0.006    0.103   -0.110    0.000  3.633  0.027 
 H5B #23    N1B #13     2.682    0.346    0.689   -0.343    0.000  3.489  0.031 
 H5B #23    C1B #14     2.668    0.559    0.964   -0.405    0.000  3.633  0.027 
 H6B #24    N1B #13     2.682    0.346    0.689   -0.343    0.000  3.489  0.031 
 H6B #24    C1B #14     2.668    0.559    0.964   -0.405    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JATCOW

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    N1 #3        66    N2 #4        38
 C2 #5        37    N3 #6        38    C3 #7        37    C4 #8        63
 C5 #9        64    CL1 #10      12    N4 #11       40    H1 #12        5
 H2 #13       28    H3 #14       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    N1 #3       N5B    N2 #4       NPYD
 C2 #5       CB     N3 #6       NPYD   C3 #7       CB     C4 #8       C5A 
 C5 #9       C5B    CL1 #10     CL     N4 #11      NC=N   H1 #12      HC  
 H2 #13      HNCN   H3 #14      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2      0.502    N1 #3     -0.565    N2 #4     -0.566
 C2 #5      0.470    N3 #6     -0.620    C3 #7      0.410    C4 #8      0.040
 C5 #9      0.483    CL1 #10   -0.124    N4 #11    -0.900    H1 #12     0.150
 H2 #13     0.400    H3 #14     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    N3 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    CL1 #10    0.000    N4 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -65.81452
 
 Bond Stretching          0.69326
 Angle Bending            4.61051
 Out-of-Plane Bending     0.36434
 Stretch-Bend            -0.34004
 Bond Torsion
     Rotatable Bonds      2.05759
     Ring Bonds           0.00344
     Total Torsion        2.06103
 Nonbonded
     vdW Repulsion       23.54809
     vdW Attraction     -11.47008
     Net vdW             12.07800
 Electrostatic          -85.28162
 
     RMS gradient =  2.09E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.697    1.717   -0.020     0.110     3.589
 S1 #1      C4 #8         44   63     0      1.720    1.717    0.003     0.003     3.589
 C1 #2      N1 #3         63   66     0      1.307    1.313   -0.006     0.025     8.326
 C1 #2      CL1 #10       63   12     0      1.717    1.718   -0.001     0.000     3.413
 N1 #3      C5 #9         66   64     0      1.379    1.369    0.010     0.031     4.456
 N2 #4      C2 #5         38   37     0      1.334    1.333    0.001     0.000     5.737
 N2 #4      C5 #9         38   64     0      1.350    1.340    0.010     0.045     6.978
 C2 #5      N3 #6         37   38     0      1.344    1.333    0.011     0.047     5.737
 C2 #5      H1 #12        37    5     0      1.086    1.084    0.002     0.002     5.306
 N3 #6      C3 #7         38   37     0      1.344    1.333    0.011     0.045     5.737
 C3 #7      C4 #8         37   63     0      1.390    1.372    0.018     0.131     6.095
 C3 #7      N4 #11        37   40     0      1.384    1.398   -0.014     0.085     6.168
 C4 #8      C5 #9         63   64     0      1.394    1.377    0.017     0.137     7.118
 N4 #11     H2 #13        40   28     0      1.011    1.018   -0.007     0.024     6.576
 N4 #11     H3 #14        40   28     0      1.014    1.018   -0.004     0.009     6.576

      TOTAL BOND STRAIN ENERGY =     0.6933


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      88.884     88.495      0.389      0.006      1.962
 S1   C1 #2      N1    44   63   66    0     118.145    114.516      3.629      0.240      0.854
 S1   C1 #2      CL1   44   63   12    0     119.633    119.321      0.312      0.002      1.035
 N1   C1 #2      CL1   66   63   12    0     122.221    122.280     -0.059      0.000      0.980
 C1   N1 #3      C5    63   66   64    0     108.111    103.779      4.332      0.481      1.206
 C2   N2 #4      C5    37   38   64    0     113.613    111.032      2.581      0.173      1.207
 N2   C2 #5      N3    38   37   38    0     127.567    128.938     -1.371      0.030      0.725
 N2   C2 #5      H1    38   37    5    0     116.310    115.588      0.722      0.008      0.693
 N3   C2 #5      H1    38   37    5    0     116.123    115.588      0.535      0.004      0.693
 C2   N3 #6      C3    37   38   37    0     118.641    115.406      3.235      0.243      1.085
 N3   C3 #7      C4    38   37   63    0     118.169    115.386      2.783      0.182      1.095
 N3   C3 #7      N4    38   37   40    0     117.677    123.755     -6.078      0.865      1.024
 C4   C3 #7      N4    63   37   40    0     124.153    122.904      1.249      0.032      0.943
 S1   C4 #8      C3    44   63   37    0     132.007    133.930     -1.923      0.063      0.764
 S1   C4 #8      C5    44   63   64    0     109.016    108.480      0.536      0.005      0.853
 C3   C4 #8      C5    37   63   64    0     118.977    122.881     -3.904      0.233      0.679
 N1   C5 #9      N2    66   64   38    0     121.126    124.454     -3.328      0.254      1.022
 N1   C5 #9      C4    66   64   63    0     115.844    111.621      4.223      0.394      1.038
 N2   C5 #9      C4    38   64   63    0     123.031    121.242      1.789      0.068      0.988
 C3   N4 #11     H2    37   40   28    0     116.668    110.288      6.380      0.564      0.662
 C3   N4 #11     H3    37   40   28    0     112.055    110.288      1.767      0.045      0.662
 H2   N4 #11     H3    28   40   28    0     117.018    109.160      7.858      0.716      0.560

     TOTAL ANGLE STRAIN ENERGY =     4.6105


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      88.884      0.389     -0.020     -0.012      0.591
 C4   S1 #1      C1    63   44   63    0      88.884      0.389      0.003      0.002      0.591
 S1   C1 #2      N1    44   63   66    0     118.145      3.629     -0.020     -0.100      0.542
 N1   C1 #2      S1    66   63   44    0     118.145      3.629     -0.006     -0.021      0.365
 S1   C1 #2      CL1   44   63   12    0     119.633      0.312     -0.020     -0.008      0.500
 CL1  C1 #2      S1    12   63   44    0     119.633      0.312     -0.001      0.000      0.500
 N1   C1 #2      CL1   66   63   12    0     122.221     -0.059     -0.006      0.000      0.300
 CL1  C1 #2      N1    12   63   66    0     122.221     -0.059     -0.001      0.000      0.500
 C1   N1 #3      C5    63   66   64    0     108.111      4.332     -0.006     -0.015      0.213
 C5   N1 #3      C1    64   66   63    0     108.111      4.332      0.010     -0.019     -0.173
 C2   N2 #4      C5    37   38   64    0     113.613      2.581      0.001      0.002      0.300
 C5   N2 #4      C2    64   38   37    0     113.613      2.581      0.010      0.019      0.300
 N2   C2 #5      N3    38   37   38    0     127.567     -1.371      0.001      0.002     -0.516
 N3   C2 #5      N2    38   37   38    0     127.567     -1.371      0.011      0.019     -0.516
 N2   C2 #5      H1    38   37    5    0     116.310      0.722      0.001      0.001      0.389
 H1   C2 #5      N2     5   37   38    0     116.310      0.722      0.002      0.001      0.267
 N3   C2 #5      H1    38   37    5    0     116.123      0.535      0.011      0.006      0.389
 H1   C2 #5      N3     5   37   38    0     116.123      0.535      0.002      0.001      0.267
 C2   N3 #6      C3    37   38   37    0     118.641      3.235      0.011     -0.030     -0.342
 C3   N3 #6      C2    37   38   37    0     118.641      3.235      0.011     -0.029     -0.342
 N3   C3 #7      C4    38   37   63    0     118.169      2.783      0.011      0.022      0.300
 C4   C3 #7      N3    63   37   38    0     118.169      2.783      0.018      0.037      0.300
 N3   C3 #7      N4    38   37   40    0     117.677     -6.078      0.011     -0.048      0.300
 N4   C3 #7      N3    40   37   38    0     117.677     -6.078     -0.014      0.062      0.300
 C4   C3 #7      N4    63   37   40    0     124.153      1.249      0.018      0.017      0.300
 N4   C3 #7      C4    40   37   63    0     124.153      1.249     -0.014     -0.013      0.300
 S1   C4 #8      C3    44   63   37    0     132.007     -1.923      0.003     -0.008      0.500
 C3   C4 #8      S1    37   63   44    0     132.007     -1.923      0.018     -0.025      0.300
 S1   C4 #8      C5    44   63   64    0     109.016      0.536      0.003      0.003      0.581
 C5   C4 #8      S1    64   63   44    0     109.016      0.536      0.017      0.010      0.426
 C3   C4 #8      C5    37   63   64    0     118.977     -3.904      0.018      0.008     -0.045
 C5   C4 #8      C3    64   63   37    0     118.977     -3.904      0.017     -0.081      0.497
 N1   C5 #9      N2    66   64   38    0     121.126     -3.328      0.010     -0.025      0.300
 N2   C5 #9      N1    38   64   66    0     121.126     -3.328      0.010     -0.024      0.300
 N1   C5 #9      C4    66   64   63    0     115.844      4.223      0.010      0.008      0.078
 C4   C5 #9      N1    63   64   66    0     115.844      4.223      0.017      0.030      0.171
 N2   C5 #9      C4    38   64   63    0     123.031      1.789      0.010      0.013      0.300
 C4   C5 #9      N2    63   64   38    0     123.031      1.789      0.017      0.022      0.300
 C3   N4 #11     H2    37   40   28    0     116.668      6.380     -0.014     -0.092      0.423
 H2   N4 #11     C3    28   40   37    0     116.668      6.380     -0.007     -0.021      0.186
 C3   N4 #11     H3    37   40   28    0     112.055      1.767     -0.014     -0.026      0.423
 H3   N4 #11     C3    28   40   37    0     112.055      1.767     -0.004     -0.004      0.186
 H2   N4 #11     H3    28   40   28    0     117.018      7.858     -0.007     -0.013      0.094
 H3   N4 #11     H2    28   40   28    0     117.018      7.858     -0.004     -0.008      0.094

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3400


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   CL1 #10       44 63 66 12        -0.214       0.000      0.050
 S1   C1   CL1  N1 #3         44 63 12 66         0.217       0.000      0.050
 N1   C1   CL1  S1 #1         66 63 12 44        -0.223       0.000      0.050
 N2   C2   N3   H1 #12        38 37 38  5        -0.115       0.000      0.084
 N2   C2   H1   N3 #6         38 37  5 38         0.102       0.000      0.084
 N3   C2   H1   N2 #4         38 37  5 38        -0.102       0.000      0.084
 N3   C3   C4   N4 #11        38 37 63 40        -0.294       0.000      0.035
 N3   C3   N4   C4 #8         38 37 40 63         0.292       0.000      0.035
 C4   C3   N4   N3 #6         63 37 40 38        -0.313       0.000      0.035
 S1   C4   C3   C5 #9         44 63 37 64         0.062       0.000      0.050
 S1   C4   C5   C3 #7         44 63 64 37         0.000       0.000      0.050
 C3   C4   C5   S1 #1         37 63 64 44         0.000       0.000      0.050
 N1   C5   N2   C4 #8         66 64 38 63         0.144       0.000      0.040
 N1   C5   C4   N2 #4         66 64 63 38        -0.137       0.000      0.040
 N2   C5   C4   N1 #3         38 64 63 66         0.147       0.000      0.040
 C3   N4   H2   H3 #14        37 40 28 28       -37.659       0.124      0.004
 C3   N4   H3   H2 #13        37 40 28 28        36.092       0.114      0.004
 H2   N4   H3   C3 #7         28 40 28 37       -37.796       0.125      0.004

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3643


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      C5       44  63  66  64     0      -0.315     0.000   0.000   7.000   0.000
 S1   C4 #8      C3 #7      N3       44  63  37  38     0     179.686     0.000   0.000   7.000   0.000
 S1   C4 #8      C3 #7      N4       44  63  37  40     0       0.041     0.000   0.000   7.000   0.000
 S1   C4 #8      C5 #9      N1       44  63  64  66     0      -0.081     0.000   0.000   7.000   0.000
 S1   C4 #8      C5 #9      N2       44  63  64  38     0    -179.917     0.000   0.000   7.000   0.000
 C1   S1 #1      C4 #8      C3       63  44  63  37     0     179.858     0.000   0.000   7.000   0.000
 C1   S1 #1      C4 #8      C5       63  44  63  64     0      -0.077     0.000   0.000   7.000   0.000
 C1   N1 #3      C5 #9      N2       63  66  64  38     0    -179.916     0.000   0.000   7.000   0.000
 C1   N1 #3      C5 #9      C4       63  66  64  63     0       0.244     0.000   0.000   7.000   0.000
 N1   C1 #2      S1 #1      C4       66  63  44  63     0       0.239     0.000   0.000   7.000   0.000
 N1   C5 #9      N2 #4      C2       66  64  38  37     0    -179.912     0.000   0.000   7.000   0.000
 N1   C5 #9      C4 #8      C3       66  64  63  37     0     179.975     0.000   0.000   7.000   0.000
 N2   C2 #5      N3 #6      C3       38  37  38  37     0      -0.579     0.001   0.000   7.000   0.000
 N2   C5 #9      C4 #8      C3       38  64  63  37     0       0.139     0.000   0.000   7.000   0.000
 C2   N2 #4      C5 #9      C4       37  38  64  63     0      -0.084     0.000   0.000   7.000   0.000
 C2   N3 #6      C3 #7      C4       37  38  37  63     0       0.576     0.001   0.000   7.000   0.000
 C2   N3 #6      C3 #7      N4       37  38  37  40     0    -179.755     0.000   0.000   7.000   0.000
 N3   C2 #5      N2 #4      C5       38  37  38  64     0       0.312     0.000   0.000   7.000   0.000
 N3   C3 #7      C4 #8      C5       38  37  63  64     0      -0.385     0.000   0.000   7.000   0.000
 N3   C3 #7      N4 #11     H2       38  37  40  28     0    -154.730     0.729   0.000   4.000   0.000
 N3   C3 #7      N4 #11     H3       38  37  40  28     0     -15.969     0.303   0.000   4.000   0.000
 C3   N3 #6      C2 #5      H1       37  38  37   5     0     179.549     0.000   0.000   7.000   0.000
 C4   S1 #1      C1 #2      CL1      63  44  63  12     0     179.993     0.000   0.000   7.000   0.000
 C4   C3 #7      N4 #11     H2       63  37  40  28     0      24.916     0.710   0.000   4.000   0.000
 C4   C3 #7      N4 #11     H3       63  37  40  28     0     163.677     0.316   0.000   4.000   0.000
 C5   N1 #3      C1 #2      CL1      64  66  63  12     0     179.938     0.000   0.000   7.000   0.000
 C5   N2 #4      C2 #5      H1       64  38  37   5     0    -179.817     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      N4       64  63  37  40     0     179.970     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.0610


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -71.146    12.078    23.548   -11.470   -85.282     2.058

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      S1 #1       3.852   -0.098    0.279   -0.377    2.890  4.110  0.123 
 N2 #4      C1 #2       3.451    0.058    0.397   -0.339  -20.216  3.995  0.065 
 C2 #5      S1 #1       4.338   -0.133    0.114   -0.247   -2.845  4.286  0.134 
 C2 #5      C1 #2       4.407   -0.062    0.036   -0.098   17.584  4.193  0.068 
 C2 #5      N1 #3       3.538   -0.008    0.252   -0.260  -18.444  3.955  0.063 
 N3 #6      S1 #1       4.018   -0.122    0.164   -0.286    3.037  4.110  0.123 
 N3 #6      C1 #2       4.602   -0.041    0.010   -0.052  -22.223  3.995  0.065 
 N3 #6      N1 #3       4.076   -0.054    0.019   -0.073   28.208  3.680  0.072 
 C3 #7      C1 #2       3.781   -0.020    0.246   -0.266   13.383  4.193  0.068 
 C3 #7      N1 #3       3.627   -0.035    0.187   -0.221  -15.700  3.955  0.063 
 C3 #7      N2 #4       2.804    2.250    3.537   -1.287  -20.253  3.995  0.065 
 C4 #8      C2 #5       2.644    6.593    9.221   -2.629    1.738  4.193  0.068 
 C5 #9      N3 #6       2.699    3.342    4.980   -1.639  -27.140  3.995  0.065 
 CL1 #10    C4 #8       4.078   -0.136    0.167   -0.302   -0.299  4.142  0.136 
 CL1 #10    C5 #9       3.829   -0.089    0.367   -0.456   -3.847  4.142  0.136 
 N4 #11     S1 #1       3.321    0.811    1.938   -1.127    5.320  4.162  0.130 
 N4 #11     C1 #2       4.671   -0.043    0.011   -0.054  -31.787  4.055  0.068 
 N4 #11     N2 #4       4.186   -0.056    0.022   -0.078   39.930  3.816  0.072 
 N4 #11     C2 #5       3.565    0.021    0.335   -0.314  -29.146  4.055  0.068 
 N4 #11     C5 #9       3.697   -0.032    0.216   -0.248  -28.905  4.055  0.068 
 H1 #12     C3 #7       3.274    0.022    0.150   -0.128    4.607  3.793  0.025 
 H1 #12     C4 #8       3.730   -0.024    0.030   -0.055    0.527  3.793  0.025 
 H1 #12     C5 #9       3.230    0.036    0.176   -0.140    5.503  3.793  0.025 
 H2 #13     S1 #1       3.003   -0.025    0.012   -0.037   -3.480  2.793  0.030 
 H2 #13     C4 #8       2.666    0.262    0.567   -0.305    1.467  3.403  0.031 
 H3 #14     N3 #6       2.420   -0.016    0.033   -0.049  -25.006  2.540  0.018 
 H3 #14     C4 #8       3.280   -0.030    0.050   -0.080    1.197  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JATLOF

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    N1 #3        66    C2 #4        64
 C3 #5        63    N2 #6        56    C4 #7        57    N3 #8        56
 N4 #9        56    C5 #10        1    S2 #11       15    C6 #12        1
 C7 #13        1    C8 #14        3    N5 #15       40    N6 #16        9
 S3 #17       18    N7 #18       43    O1 #19       32    O2 #20       32
 H1 #21        5    H2 #22       36    H3 #23       36    H4 #24       36
 H5 #25       36    H6 #26       36    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32       5
 H13 #33      28    H14 #34      28    H15 #35      28    H16 #36      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    N1 #3       N5B    C2 #4       C5B 
 C3 #5       C5A    N2 #6       NGD+   C4 #7       CGD+   N3 #8       NGD+
 N4 #9       NGD+   C5 #10      CR     S2 #11      S      C6 #12      CR  
 C7 #13      CR     C8 #14      C=N    N5 #15      NC=N   N6 #16      N=C 
 S3 #17      SO2N   N7 #18      NSO2   O1 #19      O2S    O2 #20      O2S 
 H1 #21      HC     H2 #22      HGD+   H3 #23      HGD+   H4 #24      HGD+
 H5 #25      HGD+   H6 #26      HGD+   H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HC  
 H13 #33     HNCN   H14 #34     HNCN   H15 #35     HNSO   H16 #36     HNSO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2      0.636    N1 #3     -0.565    C2 #4      0.046
 C3 #5     -0.110    N2 #6     -0.775    C4 #7      1.200    N3 #8     -0.967
 N4 #9     -0.967    C5 #10     0.411    S2 #11    -0.460    C6 #12     0.230
 C7 #13     0.061    C8 #14     0.439    N5 #15    -0.850    N6 #16    -0.638
 S3 #17     1.626    N7 #18    -0.978    O1 #19    -0.650    O2 #20    -0.650
 H1 #21     0.150    H2 #22     0.450    H3 #23     0.450    H4 #24     0.450
 H5 #25     0.450    H6 #26     0.450    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.400    H14 #34    0.400    H15 #35    0.420    H16 #36    0.420
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N2 #6      0.333    C4 #7      0.000    N3 #8      0.333
 N4 #9      0.333    C5 #10     0.000    S2 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    N5 #15     0.000    N6 #16     0.000
 S3 #17     0.000    N7 #18     0.000    O1 #19     0.000    O2 #20     0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -377.45704
 
 Bond Stretching          3.42478
 Angle Bending           12.60965
 Out-of-Plane Bending    -0.69887
 Stretch-Bend             0.48145
 Bond Torsion
     Rotatable Bonds      8.42074
     Ring Bonds           0.02522
     Total Torsion        8.44596
 Nonbonded
     vdW Repulsion       45.01926
     vdW Attraction     -31.13599
     Net vdW             13.88327
 Electrostatic         -415.60328
 
     RMS gradient =  3.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.712    1.717   -0.005     0.007     3.589
 S1 #1      C3 #5         44   63     0      1.713    1.717   -0.004     0.004     3.589
 C1 #2      N1 #3         63   66     0      1.313    1.313    0.000     0.000     8.326
 C1 #2      N2 #6         63   56     0      1.378    1.378    0.000     0.000     5.900
 N1 #3      C2 #4         66   64     0      1.393    1.369    0.024     0.175     4.456
 C2 #4      C3 #5         64   63     0      1.384    1.377    0.007     0.022     7.118
 C2 #4      C5 #10        64    1     0      1.498    1.469    0.029     0.255     4.518
 C3 #5      H1 #21        63    5     0      1.083    1.080    0.003     0.003     5.531
 N2 #6      C4 #7         56   57     0      1.344    1.383   -0.039     0.489     4.137
 N2 #6      H2 #22        56   36     0      1.009    1.017   -0.008     0.031     6.490
 C4 #7      N3 #8         57   56     0      1.343    1.383   -0.040     0.526     4.137
 C4 #7      N4 #9         57   56     0      1.337    1.383   -0.046     0.688     4.137
 N3 #8      H3 #23        56   36     0      1.012    1.017   -0.005     0.014     6.490
 N3 #8      H4 #24        56   36     0      1.013    1.017   -0.004     0.010     6.490
 N4 #9      H5 #25        56   36     0      1.009    1.017   -0.008     0.030     6.490
 N4 #9      H6 #26        56   36     0      1.024    1.017    0.007     0.023     6.490
 C5 #10     S2 #11         1   15     0      1.828    1.805    0.023     0.107     2.893
 C5 #10     H7 #27         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #10     H8 #28         1    5     0      1.096    1.093    0.003     0.002     4.766
 S2 #11     C6 #12        15    1     0      1.827    1.805    0.022     0.100     2.893
 C6 #12     C7 #13         1    1     0      1.525    1.508    0.017     0.085     4.258
 C6 #12     H9 #29         1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #12     H10 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #13     C8 #14         1    3     0      1.525    1.492    0.033     0.302     4.190
 C7 #13     H11 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H12 #32        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #14     N5 #15         3   40     0      1.371    1.370    0.001     0.000     6.110
 C8 #14     N6 #16         3    9     0      1.290    1.290    0.000     0.000    10.077
 N5 #15     H13 #33       40   28     0      1.025    1.018    0.007     0.020     6.576
 N5 #15     H14 #34       40   28     0      1.016    1.018   -0.002     0.001     6.576
 N6 #16     S3 #17         9   18     0      1.604    1.626   -0.022     0.157     4.465
 S3 #17     N7 #18        18   43     0      1.676    1.710   -0.034     0.288     3.301
 S3 #17     O1 #19        18   32     0      1.445    1.450   -0.005     0.022    10.748
 S3 #17     O2 #20        18   32     0      1.447    1.450   -0.003     0.007    10.748
 N7 #18     H15 #35       43   28     0      1.021    1.028   -0.007     0.023     6.265
 N7 #18     H16 #36       43   28     0      1.021    1.028   -0.007     0.024     6.265

      TOTAL BOND STRAIN ENERGY =     3.4248


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      89.731     88.495      1.236      0.065      1.962
 S1   C1 #2      N1    44   63   66    0     115.578    114.516      1.062      0.021      0.854
 S1   C1 #2      N2    44   63   56    0     116.413    120.178     -3.765      0.329      1.030
 N1   C1 #2      N2    66   63   56    0     128.009    134.888     -6.879      0.951      0.875
 C1   N1 #3      C2    63   66   64    0     110.297    103.779      6.518      1.072      1.206
 N1   C2 #4      C3    66   64   63    0     114.207    111.621      2.586      0.149      1.038
 N1   C2 #4      C5    66   64    1    0     119.440    120.685     -1.245      0.033      0.952
 C3   C2 #4      C5    63   64    1    0     126.353    128.041     -1.688      0.049      0.776
 S1   C3 #5      C2    44   63   64    0     110.171    108.480      1.691      0.053      0.853
 S1   C3 #5      H1    44   63    5    0     121.038    126.141     -5.103      0.232      0.393
 C2   C3 #5      H1    64   63    5    0     128.780    131.721     -2.941      0.112      0.577
 C1   N2 #6      C4    63   56   57    0     121.704    118.915      2.789      0.170      1.019
 C1   N2 #6      H2    63   56   36    0     118.915    123.766     -4.851      0.309      0.579
 C4   N2 #6      H2    57   56   36    0     119.378    120.649     -1.271      0.023      0.646
 N2   C4 #7      N3    56   57   56    0     119.264    120.010     -0.746      0.016      1.342
 N2   C4 #7      N4    56   57   56    0     122.869    120.010      2.859      0.236      1.342
 N3   C4 #7      N4    56   57   56    0     117.867    120.010     -2.143      0.137      1.342
 C4   N3 #8      H3    57   56   36    0     122.261    120.649      1.612      0.036      0.646
 C4   N3 #8      H4    57   56   36    0     120.823    120.649      0.174      0.000      0.646
 H3   N3 #8      H4    36   56   36    0     116.915    117.534     -0.619      0.004      0.450
 C4   N4 #9      H5    57   56   36    0     123.859    120.649      3.210      0.143      0.646
 C4   N4 #9      H6    57   56   36    0     118.596    120.649     -2.053      0.061      0.646
 H5   N4 #9      H6    36   56   36    0     117.544    117.534      0.010      0.000      0.450
 C2   C5 #10     S2    64    1   15    0     112.780    110.703      2.077      0.099      1.059
 C2   C5 #10     H7    64    1    5    0     111.492    110.457      1.035      0.014      0.622
 C2   C5 #10     H8    64    1    5    0     108.596    110.457     -1.861      0.048      0.622
 S2   C5 #10     H7    15    1    5    0     109.814    109.609      0.205      0.001      0.576
 S2   C5 #10     H8    15    1    5    0     107.294    109.609     -2.315      0.069      0.576
 H7   C5 #10     H8     5    1    5    0     106.578    108.836     -2.258      0.059      0.516
 C5   S2 #11     C6     1   15    1    0     101.066     97.335      3.731      0.492      1.654
 S2   C6 #12     C7    15    1    1    0     113.306    107.397      5.909      0.545      0.743
 S2   C6 #12     H9    15    1    5    0     107.147    109.609     -2.462      0.078      0.576
 S2   C6 #12     H10   15    1    5    0     108.879    109.609     -0.730      0.007      0.576
 C7   C6 #12     H9     1    1    5    0     108.828    110.549     -1.721      0.042      0.636
 C7   C6 #12     H10    1    1    5    0     112.657    110.549      2.108      0.061      0.636
 H9   C6 #12     H10    5    1    5    0     105.595    108.836     -3.241      0.122      0.516
 C6   C7 #13     C8     1    1    3    0     109.493    107.517      1.976      0.066      0.777
 C6   C7 #13     H11    1    1    5    0     112.366    110.549      1.817      0.045      0.636
 C6   C7 #13     H12    1    1    5    0     110.498    110.549     -0.051      0.000      0.636
 C8   C7 #13     H11    3    1    5    0     106.545    108.385     -1.840      0.049      0.650
 C8   C7 #13     H12    3    1    5    0     110.384    108.385      1.999      0.056      0.650
 H11  C7 #13     H12    5    1    5    0     107.470    108.836     -1.366      0.021      0.516
 C7   C8 #14     N5     1    3   40    0     116.641    118.457     -1.816      0.072      0.979
 C7   C8 #14     N6     1    3    9    0     114.928    119.788     -4.860      0.524      0.978
 N5   C8 #14     N6    40    3    9    0     128.431    128.078      0.353      0.002      0.844
 C8   N5 #15     H13    3   40   28    0     115.147    114.808      0.339      0.002      0.700
 C8   N5 #15     H14    3   40   28    0     117.754    114.808      2.946      0.130      0.700
 H13  N5 #15     H14   28   40   28    0     111.368    109.160      2.208      0.059      0.560
 C8   N6 #16     S3     3    9   18    0     123.332    114.743      8.589      1.832      1.205
 N6   S3 #17     N7     9   18   43    0     107.199    109.227     -2.028      0.121      1.323
 N6   S3 #17     O1     9   18   32    0     108.747    109.945     -1.198      0.050      1.583
 N6   S3 #17     O2     9   18   32    0     110.561    109.945      0.616      0.013      1.583
 N7   S3 #17     O1    43   18   32    0     103.971    108.548     -4.577      0.744      1.569
 N7   S3 #17     O2    43   18   32    0     104.359    108.548     -4.189      0.621      1.569
 O1   S3 #17     O2    32   18   32    0     120.935    120.924      0.011      0.000      1.569
 S3   N7 #18     H15   18   43   28    0     108.308    116.881     -8.573      1.072      0.628
 S3   N7 #18     H16   18   43   28    0     107.550    116.881     -9.331      1.277      0.628
 H15  N7 #18     H16   28   43   28    0     111.307    112.596     -1.289      0.018      0.477

     TOTAL ANGLE STRAIN ENERGY =    12.6096


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      89.731      1.236     -0.005     -0.009      0.591
 C3   S1 #1      C1    63   44   63    0      89.731      1.236     -0.004     -0.007      0.591
 S1   C1 #2      N1    44   63   66    0     115.578      1.062     -0.005     -0.007      0.542
 N1   C1 #2      S1    66   63   44    0     115.578      1.062      0.000      0.000      0.365
 S1   C1 #2      N2    44   63   56    0     116.413     -3.765     -0.005      0.024      0.500
 N2   C1 #2      S1    56   63   44    0     116.413     -3.765      0.000     -0.001      0.300
 N1   C1 #2      N2    66   63   56    0     128.009     -6.879      0.000      0.002      0.300
 N2   C1 #2      N1    56   63   66    0     128.009     -6.879      0.000     -0.003      0.300
 C1   N1 #3      C2    63   66   64    0     110.297      6.518      0.000     -0.001      0.213
 C2   N1 #3      C1    64   66   63    0     110.297      6.518      0.024     -0.068     -0.173
 N1   C2 #4      C3    66   64   63    0     114.207      2.586      0.024      0.012      0.078
 C3   C2 #4      N1    63   64   66    0     114.207      2.586      0.007      0.007      0.171
 N1   C2 #4      C5    66   64    1    0     119.440     -1.245      0.024     -0.022      0.300
 C5   C2 #4      N1     1   64   66    0     119.440     -1.245      0.029     -0.027      0.300
 C3   C2 #4      C5    63   64    1    0     126.353     -1.688      0.007     -0.008      0.300
 C5   C2 #4      C3     1   64   63    0     126.353     -1.688      0.029     -0.037      0.300
 S1   C3 #5      C2    44   63   64    0     110.171      1.691     -0.004     -0.010      0.581
 C2   C3 #5      S1    64   63   44    0     110.171      1.691      0.007      0.012      0.426
 S1   C3 #5      H1    44   63    5    0     121.038     -5.103     -0.004      0.023      0.446
 H1   C3 #5      S1     5   63   44    0     121.038     -5.103      0.003      0.001     -0.015
 C2   C3 #5      H1    64   63    5    0     128.780     -2.941      0.007     -0.018      0.370
 H1   C3 #5      C2     5   63   64    0     128.780     -2.941      0.003     -0.001      0.055
 C1   N2 #6      C4    63   56   57    0     121.704      2.789      0.000      0.001      0.300
 C4   N2 #6      C1    57   56   63    0     121.704      2.789     -0.039     -0.082      0.300
 C1   N2 #6      H2    63   56   36    0     118.915     -4.851      0.000     -0.002      0.300
 H2   N2 #6      C1    36   56   63    0     118.915     -4.851     -0.008      0.010      0.100
 C4   N2 #6      H2    57   56   36    0     119.378     -1.271     -0.039      0.008      0.068
 H2   N2 #6      C4    36   56   57    0     119.378     -1.271     -0.008      0.003      0.108
 N2   C4 #7      N3    56   57   56    0     119.264     -0.746     -0.039      0.031      0.431
 N3   C4 #7      N2    56   57   56    0     119.264     -0.746     -0.040      0.033      0.431
 N2   C4 #7      N4    56   57   56    0     122.869      2.859     -0.039     -0.121      0.431
 N4   C4 #7      N2    56   57   56    0     122.869      2.859     -0.046     -0.142      0.431
 N3   C4 #7      N4    56   57   56    0     117.867     -2.143     -0.040      0.094      0.431
 N4   C4 #7      N3    56   57   56    0     117.867     -2.143     -0.046      0.107      0.431
 C4   N3 #8      H3    57   56   36    0     122.261      1.612     -0.040     -0.011      0.068
 H3   N3 #8      C4    36   56   57    0     122.261      1.612     -0.005     -0.002      0.108
 C4   N3 #8      H4    57   56   36    0     120.823      0.174     -0.040     -0.001      0.068
 H4   N3 #8      C4    36   56   57    0     120.823      0.174     -0.004      0.000      0.108
 H3   N3 #8      H4    36   56   36    0     116.915     -0.619     -0.005      0.001      0.101
 H4   N3 #8      H3    36   56   36    0     116.915     -0.619     -0.004      0.001      0.101
 C4   N4 #9      H5    57   56   36    0     123.859      3.210     -0.046     -0.025      0.068
 H5   N4 #9      C4    36   56   57    0     123.859      3.210     -0.008     -0.007      0.108
 C4   N4 #9      H6    57   56   36    0     118.596     -2.053     -0.046      0.016      0.068
 H6   N4 #9      C4    36   56   57    0     118.596     -2.053      0.007     -0.004      0.108
 H5   N4 #9      H6    36   56   36    0     117.544      0.010     -0.008      0.000      0.101
 H6   N4 #9      H5    36   56   36    0     117.544      0.010      0.007      0.000      0.101
 C2   C5 #10     S2    64    1   15    0     112.780      2.077      0.029      0.045      0.300
 S2   C5 #10     C2    15    1   64    0     112.780      2.077      0.023      0.061      0.500
 C2   C5 #10     H7    64    1    5    0     111.492      1.035      0.029      0.022      0.300
 H7   C5 #10     C2     5    1   64    0     111.492      1.035      0.001      0.000      0.100
 C2   C5 #10     H8    64    1    5    0     108.596     -1.861      0.029     -0.040      0.300
 H8   C5 #10     C2     5    1   64    0     108.596     -1.861      0.003     -0.001      0.100
 S2   C5 #10     H7    15    1    5    0     109.814      0.205      0.023      0.003      0.255
 H7   C5 #10     S2     5    1   15    0     109.814      0.205      0.001      0.000      0.018
 S2   C5 #10     H8    15    1    5    0     107.294     -2.315      0.023     -0.034      0.255
 H8   C5 #10     S2     5    1   15    0     107.294     -2.315      0.003      0.000      0.018
 H7   C5 #10     H8     5    1    5    0     106.578     -2.258      0.001     -0.001      0.115
 H8   C5 #10     H7     5    1    5    0     106.578     -2.258      0.003     -0.002      0.115
 C5   S2 #11     C6     1   15    1    0     101.066      3.731      0.023      0.027      0.125
 C6   S2 #11     C5     1   15    1    0     101.066      3.731      0.022      0.026      0.125
 S2   C6 #12     C7    15    1    1    0     113.306      5.909      0.022      0.072      0.217
 C7   C6 #12     S2     1    1   15    0     113.306      5.909      0.017      0.035      0.139
 S2   C6 #12     H9    15    1    5    0     107.147     -2.462      0.022     -0.035      0.255
 H9   C6 #12     S2     5    1   15    0     107.147     -2.462      0.003      0.000      0.018
 S2   C6 #12     H10   15    1    5    0     108.879     -0.730      0.022     -0.010      0.255
 H10  C6 #12     S2     5    1   15    0     108.879     -0.730      0.001      0.000      0.018
 C7   C6 #12     H9     1    1    5    0     108.828     -1.721      0.017     -0.017      0.227
 H9   C6 #12     C7     5    1    1    0     108.828     -1.721      0.003     -0.001      0.070
 C7   C6 #12     H10    1    1    5    0     112.657      2.108      0.017      0.020      0.227
 H10  C6 #12     C7     5    1    1    0     112.657      2.108      0.001      0.001      0.070
 H9   C6 #12     H10    5    1    5    0     105.595     -3.241      0.003     -0.003      0.115
 H10  C6 #12     H9     5    1    5    0     105.595     -3.241      0.001     -0.001      0.115
 C6   C7 #13     C8     1    1    3    0     109.493      1.976      0.017      0.018      0.211
 C8   C7 #13     C6     3    1    1    0     109.493      1.976      0.033      0.015      0.092
 C6   C7 #13     H11    1    1    5    0     112.366      1.817      0.017      0.018      0.227
 H11  C7 #13     C6     5    1    1    0     112.366      1.817      0.002      0.001      0.070
 C6   C7 #13     H12    1    1    5    0     110.498     -0.051      0.017      0.000      0.227
 H12  C7 #13     C6     5    1    1    0     110.498     -0.051      0.003      0.000      0.070
 C8   C7 #13     H11    3    1    5    0     106.545     -1.840      0.033     -0.024      0.157
 H11  C7 #13     C8     5    1    3    0     106.545     -1.840      0.002     -0.001      0.115
 C8   C7 #13     H12    3    1    5    0     110.384      1.999      0.033      0.026      0.157
 H12  C7 #13     C8     5    1    3    0     110.384      1.999      0.003      0.002      0.115
 H11  C7 #13     H12    5    1    5    0     107.470     -1.366      0.002     -0.001      0.115
 H12  C7 #13     H11    5    1    5    0     107.470     -1.366      0.003     -0.001      0.115
 C7   C8 #14     N5     1    3   40    0     116.641     -1.816      0.033     -0.045      0.300
 N5   C8 #14     C7    40    3    1    0     116.641     -1.816      0.001     -0.001      0.300
 C7   C8 #14     N6     1    3    9    0     114.928     -4.860      0.033     -0.120      0.300
 N6   C8 #14     C7     9    3    1    0     114.928     -4.860      0.000      0.001      0.300
 N5   C8 #14     N6    40    3    9    0     128.431      0.353      0.001      0.000      0.260
 N6   C8 #14     N5     9    3   40    0     128.431      0.353      0.000      0.000      0.680
 C8   N5 #15     H13    3   40   28    0     115.147      0.339      0.001      0.000      0.228
 H13  N5 #15     C8    28   40    3    0     115.147      0.339      0.007      0.001      0.104
 C8   N5 #15     H14    3   40   28    0     117.754      2.946      0.001      0.001      0.228
 H14  N5 #15     C8    28   40    3    0     117.754      2.946     -0.002     -0.001      0.104
 H13  N5 #15     H14   28   40   28    0     111.368      2.208      0.007      0.003      0.094
 H14  N5 #15     H13   28   40   28    0     111.368      2.208     -0.002     -0.001      0.094
 C8   N6 #16     S3     3    9   18    0     123.332      8.589      0.000     -0.002      0.300
 S3   N6 #16     C8    18    9    3    0     123.332      8.589     -0.022     -0.233      0.500
 N6   S3 #17     N7     9   18   43    0     107.199     -2.028     -0.022      0.033      0.300
 N7   S3 #17     N6    43   18    9    0     107.199     -2.028     -0.034      0.051      0.300
 N6   S3 #17     O1     9   18   32    0     108.747     -1.198     -0.022      0.020      0.300
 O1   S3 #17     N6    32   18    9    0     108.747     -1.198     -0.005      0.005      0.300
 N6   S3 #17     O2     9   18   32    0     110.561      0.616     -0.022     -0.010      0.300
 O2   S3 #17     N6    32   18    9    0     110.561      0.616     -0.003     -0.001      0.300
 N7   S3 #17     O1    43   18   32    0     103.971     -4.577     -0.034      0.109      0.281
 O1   S3 #17     N7    32   18   43    0     103.971     -4.577     -0.005      0.023      0.384
 N7   S3 #17     O2    43   18   32    0     104.359     -4.189     -0.034      0.100      0.281
 O2   S3 #17     N7    32   18   43    0     104.359     -4.189     -0.003      0.012      0.384
 O1   S3 #17     O2    32   18   32    0     120.935      0.011     -0.005      0.000      0.404
 O2   S3 #17     O1    32   18   32    0     120.935      0.011     -0.003      0.000      0.404
 S3   N7 #18     H15   18   43   28    0     108.308     -8.573     -0.034      0.254      0.350
 H15  N7 #18     S3    28   43   18    0     108.308     -8.573     -0.007      0.008      0.050
 S3   N7 #18     H16   18   43   28    0     107.550     -9.331     -0.034      0.276      0.350
 H16  N7 #18     S3    28   43   18    0     107.550     -9.331     -0.007      0.009      0.050
 H15  N7 #18     H16   28   43   28    0     111.307     -1.289     -0.007      0.003      0.150
 H16  N7 #18     H15   28   43   28    0     111.307     -1.289     -0.007      0.004      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4815


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   N2 #6         44 63 66 56         0.073       0.000      0.050
 S1   C1   N2   N1 #3         44 63 56 66        -0.073       0.000      0.050
 N1   C1   N2   S1 #1         66 63 56 44         0.084       0.000      0.050
 N1   C2   C3   C5 #10        66 64 63  1         0.096       0.000      0.040
 N1   C2   C5   C3 #5         66 64  1 63        -0.101       0.000      0.040
 C3   C2   C5   N1 #3         63 64  1 66         0.109       0.000      0.040
 S1   C3   C2   H1 #21        44 63 64  5        -0.953       0.000      0.014
 S1   C3   H1   C2 #4         44 63  5 64         1.044       0.000      0.014
 C2   C3   H1   S1 #1         64 63  5 44        -1.147       0.000      0.014
 C1   N2   C4   H2 #22        63 56 57 36         0.543       0.000      0.020
 C1   N2   H2   C4 #7         63 56 36 57        -0.528       0.000      0.020
 C4   N2   H2   C1 #2         57 56 36 63         0.530       0.000      0.020
 N2   C4   N3   N4 #9         56 57 56 56        -0.139       0.000      0.158
 N2   C4   N4   N3 #8         56 57 56 56         0.144       0.000      0.158
 N3   C4   N4   N2 #6         56 57 56 56        -0.137       0.000      0.158
 C4   N3   H3   H4 #24        57 56 36 36         0.279       0.000      0.020
 C4   N3   H4   H3 #23        57 56 36 36        -0.274       0.000      0.020
 H3   N3   H4   C4 #7         36 56 36 57         0.264       0.000      0.020
 C4   N4   H5   H6 #26        57 56 36 36        -0.420       0.000      0.020
 C4   N4   H6   H5 #25        57 56 36 36         0.397       0.000      0.020
 H5   N4   H6   C4 #7         36 56 36 57        -0.393       0.000      0.020
 C7   C8   N5   N6 #16         1  3 40  9         0.000       0.000      0.130
 C7   C8   N6   N5 #15         1  3  9 40         0.000       0.000      0.130
 N5   C8   N6   C7 #13        40  3  9  1         0.000       0.000      0.130
 C8   N5   H13  H14 #34        3 40 28 28       -39.077      -0.234     -0.007
 C8   N5   H14  H13 #33        3 40 28 28        40.150      -0.247     -0.007
 H13  N5   H14  C8 #14        28 40 28  3       -37.788      -0.219     -0.007
 S3   N7   H15  H16 #36       18 43 28 28        55.320       0.000      0.000
 S3   N7   H16  H15 #35       18 43 28 28       -54.968       0.000      0.000
 H15  N7   H16  S3 #17        28 43 28 18        56.930       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6989


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      C2       44  63  66  64     0      -1.318     0.004   0.000   7.000   0.000
 S1   C1 #2      N2 #6      C4       44  63  56  57     0     178.241     0.005   0.000   4.800   0.000
 S1   C1 #2      N2 #6      H2       44  63  56  36     0      -1.138     0.002   0.000   4.800   0.000
 S1   C3 #5      C2 #4      N1       44  63  64  66     0      -0.798     0.001   0.000   7.000   0.000
 S1   C3 #5      C2 #4      C5       44  63  64   1     0     179.083     0.002   0.000   7.000   0.000
 C1   S1 #1      C3 #5      C2       63  44  63  64     0       0.052     0.000   0.000   7.000   0.000
 C1   S1 #1      C3 #5      H1       63  44  63   5     0     178.940     0.002   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C3       63  66  64  63     0       1.349     0.004   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C5       63  66  64   1     0    -178.541     0.005   0.000   7.000   0.000
 C1   N2 #6      C4 #7      N3       63  56  57  56     0     179.426     0.001   0.000   6.000   0.000
 C1   N2 #6      C4 #7      N4       63  56  57  56     0      -0.739     0.001   0.000   6.000   0.000
 N1   C1 #2      S1 #1      C3       66  63  44  63     0       0.758     0.001   0.000   7.000   0.000
 N1   C1 #2      N2 #6      C4       66  63  56  57     0      -1.665     0.004   0.000   4.800   0.000
 N1   C1 #2      N2 #6      H2       66  63  56  36     0     178.955     0.002   0.000   4.800   0.000
 N1   C2 #4      C3 #5      H1       66  64  63   5     0    -179.576     0.000   0.000   7.000   0.000
 N1   C2 #4      C5 #10     S2       66  64   1  15     0      63.746     0.000   0.000   0.000   0.000
 N1   C2 #4      C5 #10     H7       66  64   1   5     0    -172.166     0.000   0.000   0.000   0.000
 N1   C2 #4      C5 #10     H8       66  64   1   5     0     -55.037     0.000   0.000   0.000   0.000
 C2   N1 #3      C1 #2      N2       64  66  63  56     0     178.590     0.004   0.000   7.000   0.000
 C2   C5 #10     S2 #11     C6       64   1  15   1     0      57.253     0.002   0.000   0.000   0.400
 C3   S1 #1      C1 #2      N2       63  44  63  56     0    -179.161     0.002   0.000   7.000   0.000
 C3   C2 #4      C5 #10     S2       63  64   1  15     0    -116.129     0.000   0.000   0.000   0.000
 C3   C2 #4      C5 #10     H7       63  64   1   5     0       7.959     0.000   0.000   0.000   0.000
 C3   C2 #4      C5 #10     H8       63  64   1   5     0     125.088     0.000   0.000   0.000   0.000
 N2   C4 #7      N3 #8      H3       56  57  56  36     0      -0.383     0.107   0.000   4.688   0.107
 N2   C4 #7      N3 #8      H4       56  57  56  36     0     179.941     0.000   0.000   4.688   0.107
 N2   C4 #7      N4 #9      H5       56  57  56  36     0    -179.695     0.000   0.000   4.688   0.107
 N2   C4 #7      N4 #9      H6       56  57  56  36     0      -0.173     0.107   0.000   4.688   0.107
 N3   C4 #7      N2 #6      H2       56  57  56  36     0      -1.197     0.109   0.000   4.688   0.107
 N3   C4 #7      N4 #9      H5       56  57  56  36     0       0.142     0.107   0.000   4.688   0.107
 N3   C4 #7      N4 #9      H6       56  57  56  36     0     179.664     0.000   0.000   4.688   0.107
 N4   C4 #7      N2 #6      H2       56  57  56  36     0     178.638     0.003   0.000   4.688   0.107
 N4   C4 #7      N3 #8      H3       56  57  56  36     0     179.774     0.000   0.000   4.688   0.107
 N4   C4 #7      N3 #8      H4       56  57  56  36     0       0.098     0.107   0.000   4.688   0.107
 C5   C2 #4      C3 #5      H1        1  64  63   5     0       0.305     0.000   0.000   7.000   0.000
 C5   S2 #11     C6 #12     C7        1  15   1   1     0      66.403    -0.579  -1.047   0.170   0.398
 C5   S2 #11     C6 #12     H9        1  15   1   5     0    -173.553     0.013   1.143  -0.231   0.447
 C5   S2 #11     C6 #12     H10       1  15   1   5     0     -59.797     0.686   1.143  -0.231   0.447
 S2   C6 #12     C7 #13     C8       15   1   1   3     0    -163.385     0.053   0.000   0.000   0.300
 S2   C6 #12     C7 #13     H11      15   1   1   5     0     -45.201     0.701   1.142  -0.644   0.367
 S2   C6 #12     C7 #13     H12      15   1   1   5     0      74.825     0.173   1.142  -0.644   0.367
 C6   S2 #11     C5 #10     H7        1  15   1   5     0     -67.754     0.608   1.143  -0.231   0.447
 C6   S2 #11     C5 #10     H8        1  15   1   5     0     176.791     0.003   1.143  -0.231   0.447
 C6   C7 #13     C8 #14     N5        1   1   3  40     0    -110.303     0.633   0.000   0.400   0.300
 C6   C7 #13     C8 #14     N6        1   1   3   9     0      69.716     0.371   0.000   0.400   0.300
 C7   C8 #14     N5 #15     H13       1   3  40  28     0    -158.112     0.542   0.000   3.900   0.000
 C7   C8 #14     N5 #15     H14       1   3  40  28     0     -23.536     0.622   0.000   3.900   0.000
 C7   C8 #14     N6 #16     S3        1   3   9  18     0    -179.293     0.002   0.000  16.000   0.000
 C8   C7 #13     C6 #12     H9        3   1   1   5     0      77.533    -0.100  -0.256   0.058   0.000
 C8   C7 #13     C6 #12     H10       3   1   1   5     0     -39.218    -0.204  -0.256   0.058   0.000
 C8   N6 #16     S3 #17     N7        3   9  18  43     0      85.893     0.000   0.000   0.000   0.000
 C8   N6 #16     S3 #17     O1        3   9  18  32     0    -162.271     0.000   0.000   0.000   0.000
 C8   N6 #16     S3 #17     O2        3   9  18  32     0     -27.272     0.000   0.000   0.000   0.000
 N5   C8 #14     C7 #13     H11      40   3   1   5     0     127.945     0.536   0.000   0.400   0.300
 N5   C8 #14     C7 #13     H12      40   3   1   5     0      11.555     0.289   0.000   0.400   0.300
 N5   C8 #14     N6 #16     S3       40   3   9  18     0       0.729     0.003   0.000  16.000   0.000
 N6   C8 #14     C7 #13     H11       9   3   1   5     0     -52.036     0.261   0.000   0.400   0.300
 N6   C8 #14     C7 #13     H12       9   3   1   5     0    -168.426     0.043   0.000   0.400   0.300
 N6   C8 #14     N5 #15     H13       9   3  40  28     0      21.866     1.754   1.496   4.369  -0.417
 N6   C8 #14     N5 #15     H14       9   3  40  28     0     156.442     0.621   1.496   4.369  -0.417
 N6   S3 #17     N7 #18     H15       9  18  43  28     0    -109.399     0.324   0.000   0.000   0.350
 N6   S3 #17     N7 #18     H16       9  18  43  28     0     130.199     0.326   0.000   0.000   0.350
 O1   S3 #17     N7 #18     H15      32  18  43  28     0     135.533     0.243   0.528   0.342   0.000
 O1   S3 #17     N7 #18     H16      32  18  43  28     0      15.131     0.542   0.528   0.342   0.000
 O2   S3 #17     N7 #18     H15      32  18  43  28     0       7.907     0.532   0.528   0.342   0.000
 O2   S3 #17     N7 #18     H16      32  18  43  28     0    -112.495     0.455   0.528   0.342   0.000
 H9   C6 #12     C7 #13     H11       5   1   1   5     0    -164.283    -0.046   0.284  -1.386   0.314
 H9   C6 #12     C7 #13     H12       5   1   1   5     0     -44.257    -0.381   0.284  -1.386   0.314
 H10  C6 #12     C7 #13     H11       5   1   1   5     0      78.966    -1.095   0.284  -1.386   0.314
 H10  C6 #12     C7 #13     H12       5   1   1   5     0    -161.008    -0.068   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     8.4460


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -393.299    13.883    45.019   -31.136  -415.603     8.421

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      C2 #4       3.566   -0.012    0.248   -0.261   -2.465  3.975  0.064 
 N2 #6      C3 #5       3.749   -0.054    0.135   -0.188    5.586  3.975  0.064 
 C4 #7      S1 #1       3.907   -0.101    0.281   -0.383   -6.042  4.162  0.127 
 C4 #7      N1 #3       2.895    0.756    1.505   -0.749  -57.361  3.767  0.068 
 C4 #7      C2 #4       4.253   -0.061    0.036   -0.097    4.278  4.055  0.066 
 N3 #8      S1 #1       4.939   -0.060    0.010   -0.070    5.147  4.092  0.121 
 N3 #8      C1 #2       3.594   -0.022    0.226   -0.248  -42.022  3.975  0.064 
 N3 #8      N1 #3       4.235   -0.044    0.010   -0.054   42.350  3.650  0.072 
 N4 #9      S1 #1       4.499   -0.094    0.035   -0.129    5.645  4.092  0.121 
 N4 #9      C1 #2       2.795    2.168    3.418   -1.250  -53.835  3.975  0.064 
 N4 #9      N1 #3       2.667    1.557    2.653   -1.096   66.777  3.650  0.072 
 N4 #9      C2 #4       4.040   -0.063    0.052   -0.116   -3.626  3.975  0.064 
 C5 #10     S1 #1       4.014   -0.120    0.214   -0.334   -2.015  4.180  0.128 
 C5 #10     C1 #2       3.620    0.002    0.289   -0.288   17.740  4.075  0.067 
 S2 #11     S1 #1       5.092   -0.160    0.036   -0.196    2.376  4.369  0.268 
 S2 #11     C1 #2       4.448   -0.127    0.083   -0.210  -21.604  4.286  0.134 
 S2 #11     N1 #3       3.295    0.577    1.510   -0.934   19.361  4.075  0.118 
 S2 #11     C3 #5       3.859   -0.035    0.494   -0.530    3.224  4.286  0.134 
 C6 #12     S1 #1       4.811   -0.081    0.020   -0.102   -1.257  4.180  0.128 
 C6 #12     C1 #2       4.598   -0.046    0.014   -0.060   10.453  4.075  0.067 
 C6 #12     N1 #3       3.834   -0.067    0.059   -0.126  -11.116  3.795  0.067 
 C6 #12     C2 #4       3.171    0.617    1.294   -0.676    0.822  4.075  0.067 
 C6 #12     C3 #5       3.697   -0.026    0.225   -0.251   -2.242  4.075  0.067 
 C7 #13     C2 #4       3.799   -0.049    0.161   -0.210    0.243  4.075  0.067 
 C7 #13     C3 #5       3.949   -0.064    0.099   -0.163   -0.557  4.075  0.067 
 C7 #13     C5 #10      3.303    0.153    0.579   -0.426    1.862  3.938  0.068 
 C8 #14     C2 #4       4.538   -0.051    0.018   -0.068    1.468  4.095  0.067 
 C8 #14     C3 #5       4.272   -0.063    0.039   -0.102   -3.711  4.095  0.067 
 C8 #14     C5 #10      4.464   -0.048    0.014   -0.062   13.272  3.961  0.068 
 C8 #14     S2 #11      4.136   -0.129    0.156   -0.285  -12.015  4.198  0.129 
 N5 #15     C6 #12      3.435    0.024    0.351   -0.327  -13.970  3.914  0.070 
 N6 #16     S1 #1       4.344   -0.115    0.065   -0.180    3.857  4.127  0.126 
 N6 #16     C2 #4       4.131   -0.064    0.046   -0.110   -2.341  4.015  0.066 
 N6 #16     C3 #5       3.528    0.021    0.329   -0.308    6.513  4.015  0.066 
 N6 #16     C5 #10      4.460   -0.044    0.011   -0.054  -19.306  3.867  0.069 
 N6 #16     S2 #11      4.534   -0.099    0.037   -0.136   21.262  4.127  0.126 
 N6 #16     C6 #12      2.985    0.725    1.467   -0.742  -12.042  3.867  0.069 
 S3 #17     S1 #1       4.898   -0.154    0.035   -0.189   -8.729  4.203  0.258 
 S3 #17     C3 #5       4.541   -0.101    0.035   -0.136  -12.938  4.100  0.133 
 S3 #17     C6 #12      4.465   -0.095    0.029   -0.124   27.507  3.968  0.135 
 S3 #17     C7 #13      3.916   -0.134    0.159   -0.294    6.229  3.968  0.135 
 S3 #17     N5 #15      3.035    1.521    3.037   -1.516 -111.581  3.945  0.138 
 N7 #18     C8 #14      3.371    0.086    0.469   -0.383  -31.252  3.938  0.070 
 N7 #18     N5 #15      3.659   -0.059    0.156   -0.215   74.432  3.890  0.072 
 O1 #19     S1 #1       4.291   -0.110    0.062   -0.171    3.978  4.075  0.120 
 O1 #19     C3 #5       4.234   -0.056    0.027   -0.082    5.542  3.955  0.064 
 O1 #19     C8 #14      3.682   -0.065    0.110   -0.175  -19.045  3.823  0.068 
 O2 #20     C7 #13      4.390   -0.043    0.010   -0.053   -2.965  3.795  0.069 
 O2 #20     C8 #14      2.891    0.950    1.783   -0.833  -24.160  3.823  0.068 
 O2 #20     N5 #15      2.734    1.695    2.842   -1.147   65.911  3.767  0.072 
 H1 #21     C1 #2       3.477   -0.014    0.073   -0.087    6.738  3.793  0.025 
 H1 #21     N1 #3       3.377   -0.034    0.032   -0.066   -6.163  3.368  0.034 
 H1 #21     C5 #10      2.972    0.091    0.286   -0.195    5.081  3.599  0.028 
 H1 #21     S2 #11      4.273   -0.036    0.015   -0.051   -5.300  3.929  0.044 
 H1 #21     C7 #13      3.726   -0.027    0.018   -0.045    0.805  3.599  0.028 
 H1 #21     C8 #14      3.903   -0.023    0.011   -0.034    5.532  3.633  0.027 
 H1 #21     N6 #16      3.123   -0.005    0.124   -0.128  -10.016  3.489  0.031 
 H1 #21     S3 #17      4.093   -0.039    0.012   -0.050   19.549  3.643  0.054 
 H2 #22     S1 #1       2.707   -0.029    0.045   -0.073   -3.252  2.793  0.030 
 H2 #22     N3 #8       2.512    0.221    0.531   -0.310  -42.279  3.146  0.036 
 H2 #22     N4 #9       3.254   -0.034    0.023   -0.058  -32.794  3.146  0.036 
 H3 #23     N2 #6       2.559    0.158    0.433   -0.275  -33.273  3.146  0.036 
 H3 #23     N4 #9       3.231   -0.035    0.026   -0.060  -33.020  3.146  0.036 
 H3 #23     H2 #22      2.334   -0.002    0.088   -0.090   28.204  2.614  0.022 
 H4 #24     N2 #6       3.242   -0.035    0.024   -0.059  -26.371  3.146  0.036 
 H4 #24     N4 #9       2.506    0.231    0.546   -0.315  -42.386  3.146  0.036 
 H5 #25     N2 #6       3.283   -0.034    0.021   -0.054  -26.049  3.146  0.036 
 H5 #25     N3 #8       2.551    0.168    0.449   -0.281  -41.656  3.146  0.036 
 H5 #25     H4 #24      2.340   -0.003    0.085   -0.089   28.133  2.614  0.022 
 H6 #26     C1 #2       2.457    0.783    1.298   -0.515   37.919  3.403  0.031 
 H6 #26     N1 #3       1.890    0.246    0.464   -0.219  -43.544  2.494  0.018 
 H6 #26     C2 #4       3.179   -0.024    0.074   -0.098    2.138  3.403  0.031 
 H6 #26     N2 #6       2.567    0.149    0.419   -0.270  -33.176  3.146  0.036 
 H6 #26     N3 #8       3.222   -0.035    0.027   -0.062  -33.116  3.146  0.036 
 H7 #27     S1 #1       4.383   -0.033    0.011   -0.043    0.000  3.929  0.044 
 H7 #27     N1 #3       3.410   -0.033    0.029   -0.062    0.000  3.368  0.034 
 H7 #27     C3 #5       2.724    0.651    1.068   -0.417    0.000  3.793  0.025 
 H7 #27     C6 #12      3.063    0.042    0.203   -0.160    0.000  3.599  0.028 
 H7 #27     C7 #13      3.002    0.073    0.255   -0.183    0.000  3.599  0.028 
 H7 #27     H1 #21      2.703   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H8 #28     C1 #2       3.949   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H8 #28     N1 #3       2.742    0.145    0.401   -0.255    0.000  3.368  0.034 
 H8 #28     C3 #5       3.281    0.020    0.147   -0.126    0.000  3.793  0.025 
 H8 #28     C6 #12      3.786   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H9 #29     C5 #10      3.783   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H9 #29     C8 #14      2.863    0.209    0.467   -0.257    0.000  3.633  0.027 
 H9 #29     N5 #15      3.421   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H9 #29     N6 #16      3.563   -0.031    0.024   -0.054    0.000  3.489  0.031 
 H10 #30    S1 #1       3.937   -0.044    0.043   -0.088    0.000  3.929  0.044 
 H10 #30    C1 #2       3.778   -0.025    0.026   -0.050    0.000  3.793  0.025 
 H10 #30    N1 #3       3.257   -0.032    0.051   -0.084    0.000  3.368  0.034 
 H10 #30    C2 #4       2.769    0.539    0.915   -0.376    0.000  3.793  0.025 
 H10 #30    C3 #5       3.112    0.091    0.269   -0.178    0.000  3.793  0.025 
 H10 #30    C5 #10      2.972    0.090    0.285   -0.195    0.000  3.599  0.028 
 H10 #30    C8 #14      2.620    0.695    1.149   -0.454    0.000  3.633  0.027 
 H10 #30    N5 #15      3.709   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H10 #30    N6 #16      2.644    0.423    0.799   -0.376    0.000  3.489  0.031 
 H10 #30    S3 #17      3.965   -0.044    0.018   -0.062    0.000  3.643  0.054 
 H11 #31    C2 #4       3.389   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H11 #31    C3 #5       3.430   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H11 #31    C5 #10      2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H11 #31    S2 #11      2.924    0.768    1.372   -0.603    0.000  3.929  0.044 
 H11 #31    N5 #15      3.192   -0.005    0.117   -0.122    0.000  3.563  0.030 
 H11 #31    N6 #16      2.574    0.600    1.047   -0.447    0.000  3.489  0.031 
 H11 #31    S3 #17      4.126   -0.037    0.011   -0.048    0.000  3.643  0.054 
 H11 #31    H1 #21      3.034   -0.021    0.016   -0.038    0.000  2.970  0.022 
 H11 #31    H7 #27      2.215    0.361    0.649   -0.288    0.000  2.970  0.022 
 H11 #31    H9 #29      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #31    H10 #30     2.690   -0.008    0.074   -0.082    0.000  2.970  0.022 
 H12 #32    S2 #11      3.145    0.261    0.639   -0.377    0.000  3.929  0.044 
 H12 #32    N5 #15      2.539    0.864    1.395   -0.531    0.000  3.563  0.030 
 H12 #32    N6 #16      3.283   -0.026    0.067   -0.093    0.000  3.489  0.031 
 H12 #32    H9 #29      2.392    0.114    0.289   -0.176    0.000  2.970  0.022 
 H12 #32    H10 #30     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #33    C7 #13      3.356   -0.032    0.024   -0.056    1.784  3.276  0.033 
 H13 #33    N6 #16      2.635   -0.017    0.012   -0.029  -23.676  2.561  0.018 
 H13 #33    S3 #17      2.714    0.238    0.706   -0.468   78.147  3.305  0.065 
 H13 #33    O2 #20      1.969    0.138    0.311   -0.173  -42.764  2.494  0.019 
 H14 #34    C7 #13      2.609    0.212    0.502   -0.290    2.285  3.276  0.033 
 H14 #34    H12 #32     2.243    0.117    0.292   -0.175    0.000  2.792  0.021 
 H15 #35    O2 #20      2.401   -0.018    0.030   -0.048  -27.744  2.494  0.019 
 H16 #36    O1 #19      2.392   -0.017    0.032   -0.049  -27.844  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JATMEW

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    N1 #3        66    C2 #4        64
 C3 #5        63    N2 #6        40    N3 #7         8    C4 #8         1
 C5 #9         1    C6 #10        1    S2 #11       15    C7 #12        1
 C8 #13        1    C9 #14        3    N4 #15       40    N5 #16        9
 S3 #17       18    N6 #18       43    O1 #19       32    O2 #20       32
 H1 #21        5    H2 #22       28    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32       5
 H13 #33       5    H14 #34       5    H15 #35      28    H16 #36      28
 H17 #37      28    H18 #38      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    N1 #3       N5B    C2 #4       C5B 
 C3 #5       C5A    N2 #6       NC=N   N3 #7       NR     C4 #8       CR  
 C5 #9       CR     C6 #10      CR     S2 #11      S      C7 #12      CR  
 C8 #13      CR     C9 #14      C=N    N4 #15      NC=N   N5 #16      N=C 
 S3 #17      SO2N   N6 #18      NSO2   O1 #19      O2S    O2 #20      O2S 
 H1 #21      HC     H2 #22      HNCN   H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HC  
 H13 #33     HC     H14 #34     HC     H15 #35     HNCN   H16 #36     HNCN
 H17 #37     HNSO   H18 #38     HNSO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2      0.462    N1 #3     -0.565    C2 #4      0.046
 C3 #5     -0.110    N2 #6     -0.495    N3 #7     -0.529    C4 #8      0.270
 C5 #9      0.270    C6 #10     0.411    S2 #11    -0.460    C7 #12     0.230
 C8 #13     0.061    C9 #14     0.439    N4 #15    -0.850    N5 #16    -0.638
 S3 #17     1.626    N6 #18    -0.978    O1 #19    -0.650    O2 #20    -0.650
 H1 #21     0.150    H2 #22     0.400    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.400    H16 #36    0.400
 H17 #37    0.420    H18 #38    0.420
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N2 #6      0.000    N3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    S2 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    N4 #15     0.000    N5 #16     0.000
 S3 #17     0.000    N6 #18     0.000    O1 #19     0.000    O2 #20     0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 H17 #37    0.000    H18 #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -130.46676
 
 Bond Stretching          2.06830
 Angle Bending           14.81705
 Out-of-Plane Bending    -1.10547
 Stretch-Bend             1.20849
 Bond Torsion
     Rotatable Bonds      9.86346
     Ring Bonds           0.02380
     Total Torsion        9.88725
 Nonbonded
     vdW Repulsion       47.60058
     vdW Attraction     -32.54591
     Net vdW             15.05467
 Electrostatic         -172.39705
 
     RMS gradient =  3.97E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.730    1.717    0.013     0.044     3.589
 S1 #1      C3 #5         44   63     0      1.709    1.717   -0.008     0.016     3.589
 C1 #2      N1 #3         63   66     0      1.317    1.313    0.004     0.009     8.326
 C1 #2      N2 #6         63   40     0      1.365    1.348    0.017     0.128     6.733
 N1 #3      C2 #4         66   64     0      1.388    1.369    0.019     0.116     4.456
 C2 #4      C3 #5         64   63     0      1.382    1.377    0.005     0.011     7.118
 C2 #4      C6 #10        64    1     0      1.494    1.469    0.025     0.192     4.518
 C3 #5      H1 #21        63    5     0      1.081    1.080    0.001     0.000     5.531
 N2 #6      N3 #7         40    8     0      1.421    1.390    0.031     0.236     3.710
 N2 #6      H2 #22        40   28     0      1.019    1.018    0.001     0.001     6.576
 N3 #7      C4 #8          8    1     0      1.464    1.451    0.013     0.065     5.084
 N3 #7      C5 #9          8    1     0      1.467    1.451    0.016     0.089     5.084
 C4 #8      H3 #23         1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #8      H4 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #8      H5 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #9      H6 #26         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #9      H7 #27         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #9      H8 #28         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #10     S2 #11         1   15     0      1.827    1.805    0.022     0.100     2.893
 C6 #10     H9 #29         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #10     H10 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 S2 #11     C7 #12        15    1     0      1.825    1.805    0.020     0.082     2.893
 C7 #12     C8 #13         1    1     0      1.523    1.508    0.015     0.071     4.258
 C7 #12     H11 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #12     H12 #32        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #13     C9 #14         1    3     0      1.523    1.492    0.031     0.278     4.190
 C8 #13     H13 #33        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #13     H14 #34        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #14     N4 #15         3   40     0      1.372    1.370    0.002     0.002     6.110
 C9 #14     N5 #16         3    9     0      1.290    1.290    0.000     0.000    10.077
 N4 #15     H15 #35       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N4 #15     H16 #36       40   28     0      1.022    1.018    0.004     0.009     6.576
 N5 #16     S3 #17         9   18     0      1.603    1.626   -0.023     0.171     4.465
 S3 #17     N6 #18        18   43     0      1.675    1.710   -0.035     0.321     3.301
 S3 #17     O1 #19        18   32     0      1.444    1.450   -0.006     0.026    10.748
 S3 #17     O2 #20        18   32     0      1.448    1.450   -0.002     0.003    10.748
 N6 #18     H17 #37       43   28     0      1.020    1.028   -0.008     0.028     6.265
 N6 #18     H18 #38       43   28     0      1.019    1.028   -0.009     0.038     6.265

      TOTAL BOND STRAIN ENERGY =     2.0683


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      90.136     88.495      1.641      0.115      1.962
 S1   C1 #2      N1    44   63   66    0     114.063    114.516     -0.453      0.004      0.854
 S1   C1 #2      N2    44   63   40    0     124.675    125.881     -1.206      0.030      0.943
 N1   C1 #2      N2    66   63   40    0     121.231    130.926     -9.695      2.068      0.940
 C1   N1 #3      C2    63   66   64    0     111.262    103.779      7.483      1.403      1.206
 N1   C2 #4      C3    66   64   63    0     114.307    111.621      2.686      0.161      1.038
 N1   C2 #4      C6    66   64    1    0     119.241    120.685     -1.444      0.044      0.952
 C3   C2 #4      C6    63   64    1    0     126.445    128.041     -1.596      0.044      0.776
 S1   C3 #5      C2    44   63   64    0     110.215    108.480      1.735      0.056      0.853
 S1   C3 #5      H1    44   63    5    0     121.033    126.141     -5.108      0.233      0.393
 C2   C3 #5      H1    64   63    5    0     128.739    131.721     -2.982      0.115      0.577
 C1   N2 #6      N3    63   40    8    0     114.974    108.085      6.889      1.338      1.351
 C1   N2 #6      H2    63   40   28    0     112.875    116.188     -3.313      0.165      0.670
 N3   N2 #6      H2     8   40   28    0     117.154    111.915      5.239      0.443      0.764
 N2   N3 #7      C4    40    8    1    0     108.065    105.609      2.456      0.177      1.363
 N2   N3 #7      C5    40    8    1    0     109.754    105.609      4.145      0.498      1.363
 C4   N3 #7      C5     1    8    1    0     110.671    107.018      3.653      0.311      1.090
 N3   C4 #8      H3     8    1    5    0     112.322    110.297      2.025      0.058      0.653
 N3   C4 #8      H4     8    1    5    0     110.434    110.297      0.137      0.000      0.653
 N3   C4 #8      H5     8    1    5    0     110.434    110.297      0.137      0.000      0.653
 H3   C4 #8      H4     5    1    5    0     108.253    108.836     -0.583      0.004      0.516
 H3   C4 #8      H5     5    1    5    0     108.410    108.836     -0.426      0.002      0.516
 H4   C4 #8      H5     5    1    5    0     106.798    108.836     -2.038      0.048      0.516
 N3   C5 #9      H6     8    1    5    0     110.712    110.297      0.415      0.002      0.653
 N3   C5 #9      H7     8    1    5    0     112.278    110.297      1.981      0.055      0.653
 N3   C5 #9      H8     8    1    5    0     110.306    110.297      0.009      0.000      0.653
 H6   C5 #9      H7     5    1    5    0     108.242    108.836     -0.594      0.004      0.516
 H6   C5 #9      H8     5    1    5    0     106.738    108.836     -2.098      0.051      0.516
 H7   C5 #9      H8     5    1    5    0     108.370    108.836     -0.466      0.002      0.516
 C2   C6 #10     S2    64    1   15    0     113.831    110.703      3.128      0.222      1.059
 C2   C6 #10     H9    64    1    5    0     108.794    110.457     -1.663      0.038      0.622
 C2   C6 #10     H10   64    1    5    0     111.081    110.457      0.624      0.005      0.622
 S2   C6 #10     H9    15    1    5    0     107.193    109.609     -2.416      0.075      0.576
 S2   C6 #10     H10   15    1    5    0     109.246    109.609     -0.363      0.002      0.576
 H9   C6 #10     H10    5    1    5    0     106.355    108.836     -2.481      0.071      0.516
 C6   S2 #11     C7     1   15    1    0     101.186     97.335      3.851      0.523      1.654
 S2   C7 #12     C8    15    1    1    0     112.447    107.397      5.050      0.401      0.743
 S2   C7 #12     H11   15    1    5    0     110.026    109.609      0.417      0.002      0.576
 S2   C7 #12     H12   15    1    5    0     106.982    109.609     -2.627      0.089      0.576
 C8   C7 #12     H11    1    1    5    0     112.280    110.549      1.731      0.041      0.636
 C8   C7 #12     H12    1    1    5    0     109.037    110.549     -1.512      0.032      0.636
 H11  C7 #12     H12    5    1    5    0     105.702    108.836     -3.134      0.114      0.516
 C7   C8 #13     C9     1    1    3    0     109.159    107.517      1.642      0.045      0.777
 C7   C8 #13     H13    1    1    5    0     110.804    110.549      0.255      0.001      0.636
 C7   C8 #13     H14    1    1    5    0     111.971    110.549      1.422      0.028      0.636
 C9   C8 #13     H13    3    1    5    0     109.752    108.385      1.367      0.026      0.650
 C9   C8 #13     H14    3    1    5    0     107.499    108.385     -0.886      0.011      0.650
 H13  C8 #13     H14    5    1    5    0     107.580    108.836     -1.256      0.018      0.516
 C8   C9 #14     N4     1    3   40    0     116.439    118.457     -2.018      0.089      0.979
 C8   C9 #14     N5     1    3    9    0     115.256    119.788     -4.532      0.454      0.978
 N4   C9 #14     N5    40    3    9    0     128.304    128.078      0.226      0.001      0.844
 C9   N4 #15     H15    3   40   28    0     117.847    114.808      3.039      0.139      0.700
 C9   N4 #15     H16    3   40   28    0     115.754    114.808      0.946      0.014      0.700
 H15  N4 #15     H16   28   40   28    0     112.025    109.160      2.865      0.099      0.560
 C9   N5 #16     S3     3    9   18    0     121.757    114.743      7.014      1.236      1.205
 N5   S3 #17     N6     9   18   43    0     106.626    109.227     -2.601      0.200      1.323
 N5   S3 #17     O1     9   18   32    0     109.548    109.945     -0.397      0.005      1.583
 N5   S3 #17     O2     9   18   32    0     110.243    109.945      0.298      0.003      1.583
 N6   S3 #17     O1    43   18   32    0     104.019    108.548     -4.529      0.728      1.569
 N6   S3 #17     O2    43   18   32    0     104.742    108.548     -3.806      0.511      1.569
 O1   S3 #17     O2    32   18   32    0     120.528    120.924     -0.396      0.005      1.569
 S3   N6 #18     H17   18   43   28    0     107.995    116.881     -8.886      1.155      0.628
 S3   N6 #18     H18   18   43   28    0     108.585    116.881     -8.296      1.002      0.628
 H17  N6 #18     H18   28   43   28    0     112.333    112.596     -0.263      0.001      0.477

     TOTAL ANGLE STRAIN ENERGY =    14.8170


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      90.136      1.641      0.013      0.032      0.591
 C3   S1 #1      C1    63   44   63    0      90.136      1.641     -0.008     -0.019      0.591
 S1   C1 #2      N1    44   63   66    0     114.063     -0.453      0.013     -0.008      0.542
 N1   C1 #2      S1    66   63   44    0     114.063     -0.453      0.004     -0.002      0.365
 S1   C1 #2      N2    44   63   40    0     124.675     -1.206      0.013     -0.020      0.500
 N2   C1 #2      S1    40   63   44    0     124.675     -1.206      0.017     -0.015      0.300
 N1   C1 #2      N2    66   63   40    0     121.231     -9.695      0.004     -0.029      0.300
 N2   C1 #2      N1    40   63   66    0     121.231     -9.695      0.017     -0.121      0.300
 C1   N1 #3      C2    63   66   64    0     111.262      7.483      0.004      0.016      0.213
 C2   N1 #3      C1    64   66   63    0     111.262      7.483      0.019     -0.063     -0.173
 N1   C2 #4      C3    66   64   63    0     114.307      2.686      0.019      0.010      0.078
 C3   C2 #4      N1    63   64   66    0     114.307      2.686      0.005      0.005      0.171
 N1   C2 #4      C6    66   64    1    0     119.241     -1.444      0.019     -0.021      0.300
 C6   C2 #4      N1     1   64   66    0     119.241     -1.444      0.025     -0.027      0.300
 C3   C2 #4      C6    63   64    1    0     126.445     -1.596      0.005     -0.005      0.300
 C6   C2 #4      C3     1   64   63    0     126.445     -1.596      0.025     -0.030      0.300
 S1   C3 #5      C2    44   63   64    0     110.215      1.735     -0.008     -0.020      0.581
 C2   C3 #5      S1    64   63   44    0     110.215      1.735      0.005      0.008      0.426
 S1   C3 #5      H1    44   63    5    0     121.033     -5.108     -0.008      0.045      0.446
 H1   C3 #5      S1     5   63   44    0     121.033     -5.108      0.001      0.000     -0.015
 C2   C3 #5      H1    64   63    5    0     128.739     -2.982      0.005     -0.013      0.370
 H1   C3 #5      C2     5   63   64    0     128.739     -2.982      0.001      0.000      0.055
 C1   N2 #6      N3    63   40    8    0     114.974      6.889      0.017      0.086      0.300
 N3   N2 #6      C1     8   40   63    0     114.974      6.889      0.031      0.159      0.300
 C1   N2 #6      H2    63   40   28    0     112.875     -3.313      0.017     -0.041      0.300
 H2   N2 #6      C1    28   40   63    0     112.875     -3.313      0.001     -0.001      0.100
 N3   N2 #6      H2     8   40   28    0     117.154      5.239      0.031      0.121      0.300
 H2   N2 #6      N3    28   40    8    0     117.154      5.239      0.001      0.001      0.100
 N2   N3 #7      C4    40    8    1    0     108.065      2.456      0.031      0.057      0.300
 C4   N3 #7      N2     1    8   40    0     108.065      2.456      0.013      0.025      0.300
 N2   N3 #7      C5    40    8    1    0     109.754      4.145      0.031      0.096      0.300
 C5   N3 #7      N2     1    8   40    0     109.754      4.145      0.016      0.049      0.300
 C4   N3 #7      C5     1    8    1    0     110.671      3.653      0.013      0.039      0.312
 C5   N3 #7      C4     1    8    1    0     110.671      3.653      0.016      0.045      0.312
 N3   C4 #8      H3     8    1    5    0     112.322      2.025      0.013      0.025      0.358
 H3   C4 #8      N3     5    1    8    0     112.322      2.025      0.004      0.000      0.027
 N3   C4 #8      H4     8    1    5    0     110.434      0.137      0.013      0.002      0.358
 H4   C4 #8      N3     5    1    8    0     110.434      0.137      0.003      0.000      0.027
 N3   C4 #8      H5     8    1    5    0     110.434      0.137      0.013      0.002      0.358
 H5   C4 #8      N3     5    1    8    0     110.434      0.137      0.003      0.000      0.027
 H3   C4 #8      H4     5    1    5    0     108.253     -0.583      0.004     -0.001      0.115
 H4   C4 #8      H3     5    1    5    0     108.253     -0.583      0.003     -0.001      0.115
 H3   C4 #8      H5     5    1    5    0     108.410     -0.426      0.004      0.000      0.115
 H5   C4 #8      H3     5    1    5    0     108.410     -0.426      0.003      0.000      0.115
 H4   C4 #8      H5     5    1    5    0     106.798     -2.038      0.003     -0.002      0.115
 H5   C4 #8      H4     5    1    5    0     106.798     -2.038      0.003     -0.002      0.115
 N3   C5 #9      H6     8    1    5    0     110.712      0.415      0.016      0.006      0.358
 H6   C5 #9      N3     5    1    8    0     110.712      0.415      0.003      0.000      0.027
 N3   C5 #9      H7     8    1    5    0     112.278      1.981      0.016      0.028      0.358
 H7   C5 #9      N3     5    1    8    0     112.278      1.981      0.003      0.000      0.027
 N3   C5 #9      H8     8    1    5    0     110.306      0.009      0.016      0.000      0.358
 H8   C5 #9      N3     5    1    8    0     110.306      0.009      0.003      0.000      0.027
 H6   C5 #9      H7     5    1    5    0     108.242     -0.594      0.003      0.000      0.115
 H7   C5 #9      H6     5    1    5    0     108.242     -0.594      0.003     -0.001      0.115
 H6   C5 #9      H8     5    1    5    0     106.738     -2.098      0.003     -0.002      0.115
 H8   C5 #9      H6     5    1    5    0     106.738     -2.098      0.003     -0.002      0.115
 H7   C5 #9      H8     5    1    5    0     108.370     -0.466      0.003      0.000      0.115
 H8   C5 #9      H7     5    1    5    0     108.370     -0.466      0.003      0.000      0.115
 C2   C6 #10     S2    64    1   15    0     113.831      3.128      0.025      0.059      0.300
 S2   C6 #10     C2    15    1   64    0     113.831      3.128      0.022      0.088      0.500
 C2   C6 #10     H9    64    1    5    0     108.794     -1.663      0.025     -0.031      0.300
 H9   C6 #10     C2     5    1   64    0     108.794     -1.663      0.003     -0.001      0.100
 C2   C6 #10     H10   64    1    5    0     111.081      0.624      0.025      0.012      0.300
 H10  C6 #10     C2     5    1   64    0     111.081      0.624      0.001      0.000      0.100
 S2   C6 #10     H9    15    1    5    0     107.193     -2.416      0.022     -0.035      0.255
 H9   C6 #10     S2     5    1   15    0     107.193     -2.416      0.003      0.000      0.018
 S2   C6 #10     H10   15    1    5    0     109.246     -0.363      0.022     -0.005      0.255
 H10  C6 #10     S2     5    1   15    0     109.246     -0.363      0.001      0.000      0.018
 H9   C6 #10     H10    5    1    5    0     106.355     -2.481      0.003     -0.002      0.115
 H10  C6 #10     H9     5    1    5    0     106.355     -2.481      0.001     -0.001      0.115
 C6   S2 #11     C7     1   15    1    0     101.186      3.851      0.022      0.027      0.125
 C7   S2 #11     C6     1   15    1    0     101.186      3.851      0.020      0.024      0.125
 S2   C7 #12     C8    15    1    1    0     112.447      5.050      0.020      0.056      0.217
 C8   C7 #12     S2     1    1   15    0     112.447      5.050      0.015      0.027      0.139
 S2   C7 #12     H11   15    1    5    0     110.026      0.417      0.020      0.005      0.255
 H11  C7 #12     S2     5    1   15    0     110.026      0.417      0.001      0.000      0.018
 S2   C7 #12     H12   15    1    5    0     106.982     -2.627      0.020     -0.034      0.255
 H12  C7 #12     S2     5    1   15    0     106.982     -2.627      0.003      0.000      0.018
 C8   C7 #12     H11    1    1    5    0     112.280      1.731      0.015      0.015      0.227
 H11  C7 #12     C8     5    1    1    0     112.280      1.731      0.001      0.000      0.070
 C8   C7 #12     H12    1    1    5    0     109.037     -1.512      0.015     -0.013      0.227
 H12  C7 #12     C8     5    1    1    0     109.037     -1.512      0.003     -0.001      0.070
 H11  C7 #12     H12    5    1    5    0     105.702     -3.134      0.001     -0.001      0.115
 H12  C7 #12     H11    5    1    5    0     105.702     -3.134      0.003     -0.003      0.115
 C7   C8 #13     C9     1    1    3    0     109.159      1.642      0.015      0.013      0.211
 C9   C8 #13     C7     3    1    1    0     109.159      1.642      0.031      0.012      0.092
 C7   C8 #13     H13    1    1    5    0     110.804      0.255      0.015      0.002      0.227
 H13  C8 #13     C7     5    1    1    0     110.804      0.255      0.003      0.000      0.070
 C7   C8 #13     H14    1    1    5    0     111.971      1.422      0.015      0.013      0.227
 H14  C8 #13     C7     5    1    1    0     111.971      1.422      0.002      0.001      0.070
 C9   C8 #13     H13    3    1    5    0     109.752      1.367      0.031      0.017      0.157
 H13  C8 #13     C9     5    1    3    0     109.752      1.367      0.003      0.001      0.115
 C9   C8 #13     H14    3    1    5    0     107.499     -0.886      0.031     -0.011      0.157
 H14  C8 #13     C9     5    1    3    0     107.499     -0.886      0.002     -0.001      0.115
 H13  C8 #13     H14    5    1    5    0     107.580     -1.256      0.003     -0.001      0.115
 H14  C8 #13     H13    5    1    5    0     107.580     -1.256      0.002     -0.001      0.115
 C8   C9 #14     N4     1    3   40    0     116.439     -2.018      0.031     -0.048      0.300
 N4   C9 #14     C8    40    3    1    0     116.439     -2.018      0.002     -0.003      0.300
 C8   C9 #14     N5     1    3    9    0     115.256     -4.532      0.031     -0.107      0.300
 N5   C9 #14     C8     9    3    1    0     115.256     -4.532      0.000      0.001      0.300
 N4   C9 #14     N5    40    3    9    0     128.304      0.226      0.002      0.000      0.260
 N5   C9 #14     N4     9    3   40    0     128.304      0.226      0.000      0.000      0.680
 C9   N4 #15     H15    3   40   28    0     117.847      3.039      0.002      0.003      0.228
 H15  N4 #15     C9    28   40    3    0     117.847      3.039     -0.003     -0.002      0.104
 C9   N4 #15     H16    3   40   28    0     115.754      0.946      0.002      0.001      0.228
 H16  N4 #15     C9    28   40    3    0     115.754      0.946      0.004      0.001      0.104
 H15  N4 #15     H16   28   40   28    0     112.025      2.865     -0.003     -0.002      0.094
 H16  N4 #15     H15   28   40   28    0     112.025      2.865      0.004      0.003      0.094
 C9   N5 #16     S3     3    9   18    0     121.757      7.014      0.000     -0.001      0.300
 S3   N5 #16     C9    18    9    3    0     121.757      7.014     -0.023     -0.199      0.500
 N5   S3 #17     N6     9   18   43    0     106.626     -2.601     -0.023      0.044      0.300
 N6   S3 #17     N5    43   18    9    0     106.626     -2.601     -0.035      0.070      0.300
 N5   S3 #17     O1     9   18   32    0     109.548     -0.397     -0.023      0.007      0.300
 O1   S3 #17     N5    32   18    9    0     109.548     -0.397     -0.006      0.002      0.300
 N5   S3 #17     O2     9   18   32    0     110.243      0.298     -0.023     -0.005      0.300
 O2   S3 #17     N5    32   18    9    0     110.243      0.298     -0.002      0.000      0.300
 N6   S3 #17     O1    43   18   32    0     104.019     -4.529     -0.035      0.113      0.281
 O1   S3 #17     N6    32   18   43    0     104.019     -4.529     -0.006      0.025      0.384
 N6   S3 #17     O2    43   18   32    0     104.742     -3.806     -0.035      0.095      0.281
 O2   S3 #17     N6    32   18   43    0     104.742     -3.806     -0.002      0.007      0.384
 O1   S3 #17     O2    32   18   32    0     120.528     -0.396     -0.006      0.002      0.404
 O2   S3 #17     O1    32   18   32    0     120.528     -0.396     -0.002      0.001      0.404
 S3   N6 #18     H17   18   43   28    0     107.995     -8.886     -0.035      0.277      0.350
 H17  N6 #18     S3    28   43   18    0     107.995     -8.886     -0.008      0.009      0.050
 S3   N6 #18     H18   18   43   28    0     108.585     -8.296     -0.035      0.259      0.350
 H18  N6 #18     S3    28   43   18    0     108.585     -8.296     -0.009      0.009      0.050
 H17  N6 #18     H18   28   43   28    0     112.333     -0.263     -0.008      0.001      0.150
 H18  N6 #18     H17   28   43   28    0     112.333     -0.263     -0.009      0.001      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2085


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   N2 #6         44 63 66 40        -1.667       0.003      0.050
 S1   C1   N2   N1 #3         44 63 40 66         1.850       0.004      0.050
 N1   C1   N2   S1 #1         66 63 40 44        -1.780       0.003      0.050
 N1   C2   C3   C6 #10        66 64 63  1         0.782       0.001      0.040
 N1   C2   C6   C3 #5         66 64  1 63        -0.817       0.001      0.040
 C3   C2   C6   N1 #3         63 64  1 66         0.886       0.001      0.040
 S1   C3   C2   H1 #21        44 63 64  5         1.064       0.000      0.014
 S1   C3   H1   C2 #4         44 63  5 64        -1.165       0.000      0.014
 C2   C3   H1   S1 #1         64 63  5 44         1.280       0.001      0.014
 C1   N2   N3   H2 #22        63 40  8 28       -38.078      -0.159     -0.005
 C1   N2   H2   N3 #7         63 40 28  8        37.358      -0.153     -0.005
 N3   N2   H2   C1 #2          8 40 28 63       -38.927      -0.166     -0.005
 N2   N3   C4   C5 #9         40  8  1  1        53.962       0.000      0.000
 N2   N3   C5   C4 #8         40  8  1  1       -54.769       0.000      0.000
 C4   N3   C5   N2 #6          1  8  1 40        55.252       0.000      0.000
 C8   C9   N4   N5 #16         1  3 40  9         0.318       0.000      0.130
 C8   C9   N5   N4 #15         1  3  9 40        -0.315       0.000      0.130
 N4   C9   N5   C8 #13        40  3  9  1         0.363       0.000      0.130
 C9   N4   H15  H16 #36        3 40 28 28       -38.288      -0.225     -0.007
 C9   N4   H16  H15 #35        3 40 28 28        37.466      -0.215     -0.007
 H15  N4   H16  C9 #14        28 40 28  3       -36.228      -0.201     -0.007
 S3   N6   H17  H18 #38       18 43 28 28       -53.450       0.000      0.000
 S3   N6   H18  H17 #37       18 43 28 28        53.714       0.000      0.000
 H17  N6   H18  S3 #17        28 43 28 18       -55.690       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.1055


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      C2       44  63  66  64     0      -0.051     0.000   0.000   7.000   0.000
 S1   C1 #2      N2 #6      N3       44  63  40   8     0      37.551     1.337   0.000   3.600   0.000
 S1   C1 #2      N2 #6      H2       44  63  40  28     0     175.532     0.022   0.000   3.600   0.000
 S1   C3 #5      C2 #4      N1       44  63  64  66     0       1.441     0.004   0.000   7.000   0.000
 S1   C3 #5      C2 #4      C6       44  63  64   1     0    -179.532     0.000   0.000   7.000   0.000
 C1   S1 #1      C3 #5      C2       63  44  63  64     0      -1.193     0.003   0.000   7.000   0.000
 C1   S1 #1      C3 #5      H1       63  44  63   5     0    -179.952     0.000   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C3       63  66  64  63     0      -0.907     0.002   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C6       63  66  64   1     0     179.989     0.000   0.000   7.000   0.000
 C1   N2 #6      N3 #7      C4       63  40   8   1     0    -143.453     0.251   0.000   0.000   0.375
 C1   N2 #6      N3 #7      C5       63  40   8   1     0      95.772     0.243   0.000   0.000   0.375
 N1   C1 #2      S1 #1      C3       66  63  44  63     0       0.737     0.001   0.000   7.000   0.000
 N1   C1 #2      N2 #6      N3       66  63  40   8     0    -144.613     1.207   0.000   3.600   0.000
 N1   C1 #2      N2 #6      H2       66  63  40  28     0      -6.632     0.048   0.000   3.600   0.000
 N1   C2 #4      C3 #5      H1       66  64  63   5     0    -179.923     0.000   0.000   7.000   0.000
 N1   C2 #4      C6 #10     S2       66  64   1  15     0     -74.886     0.000   0.000   0.000   0.000
 N1   C2 #4      C6 #10     H9       66  64   1   5     0      44.562     0.000   0.000   0.000   0.000
 N1   C2 #4      C6 #10     H10      66  64   1   5     0     161.303     0.000   0.000   0.000   0.000
 C2   N1 #3      C1 #2      N2       64  66  63  40     0    -178.102     0.008   0.000   7.000   0.000
 C2   C6 #10     S2 #11     C7       64   1  15   1     0     -55.945     0.004   0.000   0.000   0.400
 C3   S1 #1      C1 #2      N2       63  44  63  40     0     178.710     0.004   0.000   7.000   0.000
 C3   C2 #4      C6 #10     S2       63  64   1  15     0     106.129     0.000   0.000   0.000   0.000
 C3   C2 #4      C6 #10     H9       63  64   1   5     0    -134.422     0.000   0.000   0.000   0.000
 C3   C2 #4      C6 #10     H10      63  64   1   5     0     -17.681     0.000   0.000   0.000   0.000
 N2   N3 #7      C4 #8      H3       40   8   1   5     0     -60.151    -0.226   0.000  -0.300   0.500
 N2   N3 #7      C4 #8      H4       40   8   1   5     0      60.799    -0.228   0.000  -0.300   0.500
 N2   N3 #7      C4 #8      H5       40   8   1   5     0     178.699     0.000   0.000  -0.300   0.500
 N2   N3 #7      C5 #9      H6       40   8   1   5     0     -61.556    -0.231   0.000  -0.300   0.500
 N2   N3 #7      C5 #9      H7       40   8   1   5     0      59.546    -0.223   0.000  -0.300   0.500
 N2   N3 #7      C5 #9      H8       40   8   1   5     0    -179.474     0.000   0.000  -0.300   0.500
 C4   N3 #7      N2 #6      H2        1   8  40  28     0      80.425     0.097   0.000   0.000   0.375
 C4   N3 #7      C5 #9      H6        1   8   1   5     0     179.258     0.000   0.393  -0.385   0.562
 C4   N3 #7      C5 #9      H7        1   8   1   5     0     -59.641     0.009   0.393  -0.385   0.562
 C4   N3 #7      C5 #9      H8        1   8   1   5     0      61.339    -0.005   0.393  -0.385   0.562
 C5   N3 #7      N2 #6      H2        1   8  40  28     0     -40.349     0.091   0.000   0.000   0.375
 C5   N3 #7      C4 #8      H3        1   8   1   5     0      60.050     0.006   0.393  -0.385   0.562
 C5   N3 #7      C4 #8      H4        1   8   1   5     0    -179.000     0.000   0.393  -0.385   0.562
 C5   N3 #7      C4 #8      H5        1   8   1   5     0     -61.100    -0.003   0.393  -0.385   0.562
 C6   C2 #4      C3 #5      H1        1  64  63   5     0      -0.896     0.002   0.000   7.000   0.000
 C6   S2 #11     C7 #12     C8        1  15   1   1     0     -68.843    -0.544  -1.047   0.170   0.398
 C6   S2 #11     C7 #12     H11       1  15   1   5     0      57.115     0.721   1.143  -0.231   0.447
 C6   S2 #11     C7 #12     H12       1  15   1   5     0     171.476     0.023   1.143  -0.231   0.447
 S2   C7 #12     C8 #13     C9       15   1   1   3     0     172.806     0.011   0.000   0.000   0.300
 S2   C7 #12     C8 #13     H13      15   1   1   5     0     -66.215     0.272   1.142  -0.644   0.367
 S2   C7 #12     C8 #13     H14      15   1   1   5     0      53.896     0.496   1.142  -0.644   0.367
 C7   S2 #11     C6 #10     H9        1  15   1   5     0    -176.298     0.004   1.143  -0.231   0.447
 C7   S2 #11     C6 #10     H10       1  15   1   5     0      68.853     0.600   1.143  -0.231   0.447
 C7   C8 #13     C9 #14     N4        1   1   3  40     0      96.469     0.595   0.000   0.400   0.300
 C7   C8 #13     C9 #14     N5        1   1   3   9     0     -83.179     0.492   0.000   0.400   0.300
 C8   C9 #14     N4 #15     H15       1   3  40  28     0      21.442     0.521   0.000   3.900   0.000
 C8   C9 #14     N4 #15     H16       1   3  40  28     0     157.973     0.549   0.000   3.900   0.000
 C8   C9 #14     N5 #16     S3        1   3   9  18     0     177.150     0.040   0.000  16.000   0.000
 C9   C8 #13     C7 #12     H11       3   1   1   5     0      48.078    -0.181  -0.256   0.058   0.000
 C9   C8 #13     C7 #12     H12       3   1   1   5     0     -68.715    -0.124  -0.256   0.058   0.000
 C9   N5 #16     S3 #17     N6        3   9  18  43     0     155.544     0.000   0.000   0.000   0.000
 C9   N5 #16     S3 #17     O1        3   9  18  32     0     -92.475     0.000   0.000   0.000   0.000
 C9   N5 #16     S3 #17     O2        3   9  18  32     0      42.392     0.000   0.000   0.000   0.000
 N4   C9 #14     C8 #13     H13      40   3   1   5     0     -25.149     0.260   0.000   0.400   0.300
 N4   C9 #14     C8 #13     H14      40   3   1   5     0    -141.873     0.364   0.000   0.400   0.300
 N4   C9 #14     N5 #16     S3       40   3   9  18     0      -2.448     0.029   0.000  16.000   0.000
 N5   C9 #14     C8 #13     H13       9   3   1   5     0     155.203     0.180   0.000   0.400   0.300
 N5   C9 #14     C8 #13     H14       9   3   1   5     0      38.479     0.240   0.000   0.400   0.300
 N5   C9 #14     N4 #15     H15       9   3  40  28     0    -158.963     0.499   1.496   4.369  -0.417
 N5   C9 #14     N4 #15     H16       9   3  40  28     0     -22.432     1.787   1.496   4.369  -0.417
 N5   S3 #17     N6 #18     H17       9  18  43  28     0      99.290     0.257   0.000   0.000   0.350
 N5   S3 #17     N6 #18     H18       9  18  43  28     0    -138.654     0.273   0.000   0.000   0.350
 O1   S3 #17     N6 #18     H17      32  18  43  28     0     -16.462     0.545   0.528   0.342   0.000
 O1   S3 #17     N6 #18     H18      32  18  43  28     0     105.593     0.510   0.528   0.342   0.000
 O2   S3 #17     N6 #18     H17      32  18  43  28     0    -143.840     0.170   0.528   0.342   0.000
 O2   S3 #17     N6 #18     H18      32  18  43  28     0     -21.785     0.556   0.528   0.342   0.000
 H11  C7 #12     C8 #13     H13       5   1   1   5     0     169.056    -0.022   0.284  -1.386   0.314
 H11  C7 #12     C8 #13     H14       5   1   1   5     0     -70.832    -1.023   0.284  -1.386   0.314
 H12  C7 #12     C8 #13     H13       5   1   1   5     0      52.264    -0.625   0.284  -1.386   0.314
 H12  C7 #12     C8 #13     H14       5   1   1   5     0     172.375    -0.011   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     9.8873


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -147.479    15.055    47.601   -32.546  -172.397     9.863

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      C2 #4       3.528    0.043    0.379   -0.336   -1.592  4.055  0.068 
 N2 #6      C3 #5       3.784   -0.051    0.162   -0.213    3.537  4.055  0.068 
 N3 #7      S1 #1       3.078    2.937    4.994   -2.056    3.370  4.215  0.134 
 N3 #7      N1 #3       3.507   -0.032    0.220   -0.251   20.939  3.850  0.068 
 N3 #7      C2 #4       4.526   -0.054    0.020   -0.074   -1.774  4.115  0.069 
 N3 #7      C3 #5       4.469   -0.057    0.024   -0.081    4.276  4.115  0.069 
 C4 #8      S1 #1       4.156   -0.128    0.138   -0.266   -1.705  4.180  0.128 
 C4 #8      C1 #2       3.499    0.074    0.433   -0.359    8.756  4.075  0.067 
 C5 #9      S1 #1       4.013   -0.120    0.215   -0.334   -1.765  4.180  0.128 
 C5 #9      C1 #2       3.161    0.647    1.338   -0.690    9.677  4.075  0.067 
 C5 #9      N1 #3       4.020   -0.060    0.032   -0.092  -12.454  3.795  0.067 
 C6 #10     S1 #1       4.006   -0.119    0.220   -0.338   -2.019  4.180  0.128 
 C6 #10     C1 #2       3.625   -0.001    0.284   -0.285   12.870  4.075  0.067 
 S2 #11     S1 #1       5.077   -0.162    0.038   -0.200    2.383  4.369  0.268 
 S2 #11     C1 #2       4.552   -0.119    0.061   -0.180  -15.339  4.286  0.134 
 S2 #11     N1 #3       3.417    0.266    1.004   -0.738   18.679  4.075  0.118 
 S2 #11     C3 #5       3.792    0.016    0.610   -0.593    3.280  4.286  0.134 
 C7 #12     S1 #1       4.764   -0.085    0.023   -0.108   -1.269  4.180  0.128 
 C7 #12     N1 #3       3.994   -0.062    0.035   -0.096  -10.678  3.795  0.067 
 C7 #12     C2 #4       3.176    0.602    1.271   -0.669    0.820  4.075  0.067 
 C7 #12     C3 #5       3.565    0.030    0.348   -0.318   -2.324  4.075  0.067 
 C8 #13     C2 #4       3.822   -0.053    0.149   -0.202    0.242  4.075  0.067 
 C8 #13     C3 #5       3.859   -0.057    0.132   -0.190   -0.570  4.075  0.067 
 C8 #13     C6 #10      3.317    0.137    0.551   -0.414    1.855  3.938  0.068 
 C9 #14     C2 #4       4.701   -0.043    0.011   -0.054    1.418  4.095  0.067 
 C9 #14     C3 #5       4.344   -0.060    0.031   -0.091   -3.649  4.095  0.067 
 C9 #14     C6 #10      4.575   -0.042    0.010   -0.053   12.954  3.961  0.068 
 C9 #14     S2 #11      4.139   -0.129    0.155   -0.284  -12.006  4.198  0.129 
 N4 #15     S2 #11      4.964   -0.069    0.013   -0.082   25.895  4.162  0.130 
 N4 #15     C7 #12      3.304    0.133    0.553   -0.420  -14.516  3.914  0.070 
 N5 #16     S1 #1       4.694   -0.085    0.023   -0.108    3.572  4.127  0.126 
 N5 #16     C2 #4       4.477   -0.049    0.016   -0.065   -2.162  4.015  0.066 
 N5 #16     C3 #5       3.765   -0.053    0.149   -0.202    6.109  4.015  0.066 
 N5 #16     S2 #11      4.701   -0.084    0.023   -0.107   20.514  4.127  0.126 
 N5 #16     C7 #12      3.107    0.381    0.954   -0.573  -11.575  3.867  0.069 
 S3 #17     C3 #5       4.902   -0.070    0.013   -0.082  -11.994  4.100  0.133 
 S3 #17     C7 #12      4.537   -0.088    0.023   -0.112   27.071  3.968  0.135 
 S3 #17     C8 #13      3.906   -0.134    0.164   -0.298    6.244  3.968  0.135 
 S3 #17     N4 #15      2.998    1.805    3.443   -1.638 -112.922  3.945  0.138 
 N6 #18     C9 #14      3.822   -0.067    0.102   -0.170  -27.618  3.938  0.070 
 N6 #18     N4 #15      4.521   -0.044    0.010   -0.054   60.389  3.890  0.072 
 O1 #19     C9 #14      3.291    0.069    0.431   -0.362  -21.270  3.823  0.068 
 O1 #19     N4 #15      3.638   -0.069    0.112   -0.181   49.747  3.767  0.072 
 O2 #20     C9 #14      2.932    0.784    1.547   -0.763  -23.835  3.823  0.068 
 O2 #20     N4 #15      2.834    1.076    1.987   -0.910   63.610  3.767  0.072 
 H1 #21     C1 #2       3.494   -0.015    0.069   -0.084    4.871  3.793  0.025 
 H1 #21     N1 #3       3.370   -0.034    0.033   -0.067   -6.175  3.368  0.034 
 H1 #21     C6 #10      2.967    0.094    0.291   -0.197    5.089  3.599  0.028 
 H1 #21     S2 #11      4.137   -0.041    0.023   -0.063   -5.473  3.929  0.044 
 H1 #21     C7 #12      3.644   -0.028    0.024   -0.052    3.101  3.599  0.028 
 H1 #21     C8 #13      3.498   -0.027    0.040   -0.068    0.856  3.599  0.028 
 H1 #21     C9 #14      3.822   -0.025    0.014   -0.039    5.647  3.633  0.027 
 H1 #21     N5 #16      3.132   -0.006    0.120   -0.126   -9.988  3.489  0.031 
 H2 #22     N1 #3       2.454   -0.018    0.022   -0.040  -22.495  2.494  0.018 
 H2 #22     C4 #8       2.796    0.045    0.231   -0.185    9.452  3.276  0.033 
 H2 #22     C5 #9       2.548    0.309    0.647   -0.337   10.354  3.276  0.033 
 H3 #23     C1 #2       3.957   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H3 #23     N2 #6       2.623    0.588    1.019   -0.432    0.000  3.563  0.030 
 H3 #23     C5 #9       2.697    0.441    0.804   -0.363    0.000  3.599  0.028 
 H3 #23     H2 #22      2.679   -0.020    0.036   -0.055    0.000  2.792  0.021 
 H4 #24     S1 #1       4.025   -0.043    0.033   -0.076    0.000  3.929  0.044 
 H4 #24     C1 #2       3.584   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H4 #24     N2 #6       2.600    0.654    1.111   -0.456    0.000  3.563  0.030 
 H4 #24     C5 #9       3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H5 #25     N2 #6       3.299   -0.020    0.078   -0.098    0.000  3.563  0.030 
 H5 #25     C5 #9       2.677    0.486    0.867   -0.381    0.000  3.599  0.028 
 H6 #26     S1 #1       3.769   -0.041    0.075   -0.117    0.000  3.929  0.044 
 H6 #26     C1 #2       2.989    0.188    0.419   -0.231    0.000  3.793  0.025 
 H6 #26     N1 #3       3.628   -0.028    0.013   -0.041    0.000  3.368  0.034 
 H6 #26     N2 #6       2.643    0.535    0.946   -0.411    0.000  3.563  0.030 
 H6 #26     C4 #8       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H6 #26     H2 #22      2.814   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H7 #27     C1 #2       3.652   -0.023    0.040   -0.063    0.000  3.793  0.025 
 H7 #27     N2 #6       2.650    0.515    0.919   -0.404    0.000  3.563  0.030 
 H7 #27     C4 #8       2.694    0.448    0.814   -0.366    0.000  3.599  0.028 
 H7 #27     H2 #22      2.410    0.019    0.129   -0.110    0.000  2.792  0.021 
 H7 #27     H3 #23      2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H7 #27     H5 #25      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H8 #28     N2 #6       3.318   -0.022    0.073   -0.095    0.000  3.563  0.030 
 H8 #28     C4 #8       2.678    0.484    0.865   -0.380    0.000  3.599  0.028 
 H8 #28     H3 #23      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #28     H5 #25      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H9 #29     C1 #2       3.909   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H9 #29     N1 #3       2.670    0.232    0.535   -0.303    0.000  3.368  0.034 
 H9 #29     C3 #5       3.323    0.010    0.126   -0.116    0.000  3.793  0.025 
 H9 #29     C7 #12      3.784   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H10 #30    S1 #1       4.375   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H10 #30    N1 #3       3.382   -0.034    0.032   -0.065    0.000  3.368  0.034 
 H10 #30    C3 #5       2.730    0.637    1.050   -0.412    0.000  3.793  0.025 
 H10 #30    C7 #12      3.066    0.041    0.200   -0.159    0.000  3.599  0.028 
 H10 #30    C8 #13      3.021    0.062    0.237   -0.175    0.000  3.599  0.028 
 H10 #30    H1 #21      2.724   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H11 #31    S1 #1       3.873   -0.044    0.053   -0.098    0.000  3.929  0.044 
 H11 #31    C1 #2       3.951   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H11 #31    N1 #3       3.444   -0.033    0.025   -0.058    0.000  3.368  0.034 
 H11 #31    C2 #4       2.768    0.539    0.916   -0.377    0.000  3.793  0.025 
 H11 #31    C3 #5       2.942    0.239    0.494   -0.255    0.000  3.793  0.025 
 H11 #31    C6 #10      2.966    0.095    0.293   -0.197    0.000  3.599  0.028 
 H11 #31    C9 #14      2.663    0.571    0.980   -0.409    0.000  3.633  0.027 
 H11 #31    N4 #15      3.639   -0.029    0.023   -0.052    0.000  3.563  0.030 
 H11 #31    N5 #16      2.849    0.127    0.359   -0.232    0.000  3.489  0.031 
 H11 #31    S3 #17      4.133   -0.037    0.010   -0.047    0.000  3.643  0.054 
 H12 #32    C6 #10      3.779   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H12 #32    C9 #14      2.780    0.325    0.636   -0.311    0.000  3.633  0.027 
 H12 #32    N4 #15      3.156    0.003    0.134   -0.131    0.000  3.563  0.030 
 H12 #32    N5 #16      3.615   -0.030    0.020   -0.049    0.000  3.489  0.031 
 H13 #33    C6 #10      3.852   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H13 #33    S2 #11      3.051    0.425    0.884   -0.458    0.000  3.929  0.044 
 H13 #33    N4 #15      2.560    0.786    1.291   -0.504    0.000  3.563  0.030 
 H13 #33    N5 #16      3.253   -0.023    0.075   -0.098    0.000  3.489  0.031 
 H13 #33    H11 #31     3.087   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H13 #33    H12 #32     2.445    0.074    0.227   -0.153    0.000  2.970  0.022 
 H14 #34    C2 #4       3.384   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H14 #34    C3 #5       3.302    0.015    0.136   -0.121    0.000  3.793  0.025 
 H14 #34    C6 #10      2.862    0.185    0.434   -0.249    0.000  3.599  0.028 
 H14 #34    S2 #11      2.962    0.646    1.201   -0.554    0.000  3.929  0.044 
 H14 #34    N4 #15      3.269   -0.017    0.087   -0.104    0.000  3.563  0.030 
 H14 #34    N5 #16      2.514    0.797    1.317   -0.519    0.000  3.489  0.031 
 H14 #34    S3 #17      4.093   -0.039    0.012   -0.050    0.000  3.643  0.054 
 H14 #34    H1 #21      2.781   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H14 #34    H10 #30     2.279    0.246    0.486   -0.240    0.000  2.970  0.022 
 H14 #34    H11 #31     2.626    0.003    0.099   -0.096    0.000  2.970  0.022 
 H14 #34    H12 #32     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #35    C7 #12      3.503   -0.029    0.014   -0.043    8.598  3.276  0.033 
 H15 #35    C8 #13      2.600    0.225    0.521   -0.296    2.293  3.276  0.033 
 H15 #35    H13 #33     2.253    0.108    0.278   -0.170    0.000  2.792  0.021 
 H16 #36    C8 #13      3.355   -0.032    0.024   -0.057    1.784  3.276  0.033 
 H16 #36    N5 #16      2.644   -0.017    0.012   -0.029  -23.592  2.561  0.018 
 H16 #36    S3 #17      2.689    0.284    0.781   -0.496   78.844  3.305  0.065 
 H16 #36    O2 #20      2.094    0.041    0.157   -0.116  -40.267  2.494  0.019 
 H17 #37    O1 #19      2.402   -0.018    0.030   -0.048  -27.727  2.494  0.019 
 H18 #38    O2 #20      2.447   -0.019    0.024   -0.042  -27.228  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAVGAO

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2        32    O2 #3        32    N1 #4         8
 N2 #5        45    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    C7C #20       1
 H5C #21       5    H6C #22       5    H7C #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       O2N    O2 #3       O2N    N1 #4       NR  
 N2 #5       NO2    C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     C7C #20     CR  
 H5C #21     HC     H6C #22     HC     H7C #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.085    O1 #2     -0.520    O2 #3     -0.520    N1 #4     -0.557
 N2 #5      0.907    C1 #6      0.102    C2 #7      0.133    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    C7 #12     0.270
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    C7C #20    0.270
 H5C #21    0.000    H6C #22    0.000    H7C #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    C7C #20    0.000
 H5C #21    0.000    H6C #22    0.000    H7C #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.27513
 
 Bond Stretching          2.06298
 Angle Bending            3.10355
 Out-of-Plane Bending     0.06298
 Stretch-Bend             0.41281
 Bond Torsion
     Rotatable Bonds      8.87509
     Ring Bonds           0.03058
     Total Torsion        8.90567
 Nonbonded
     vdW Repulsion       45.89398
     vdW Attraction     -24.24304
     Net vdW             21.65094
 Electrostatic           16.07620
 
     RMS gradient =  2.88E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #4         15    8     0      1.674    1.652    0.022     0.134     4.060
 S1 #1      C1 #6         15   37     0      1.789    1.765    0.024     0.140     3.565
 O1 #2      N2 #5         32   45     0      1.239    1.233    0.006     0.020     9.420
 O2 #3      N2 #5         32   45     0      1.238    1.233    0.005     0.018     9.420
 N1 #4      C7 #12         8    1     0      1.470    1.451    0.019     0.122     5.084
 N1 #4      C7C #20        8    1     0      1.468    1.451    0.017     0.097     5.084
 N2 #5      C2 #7         45   37     0      1.444    1.431    0.013     0.055     4.705
 C1 #6      C2 #7         37   37     0      1.399    1.374    0.025     0.239     5.573
 C1 #6      C6 #11        37   37     0      1.403    1.374    0.029     0.312     5.573
 C2 #7      C3 #8         37   37     0      1.402    1.374    0.028     0.303     5.573
 C3 #8      C4 #9         37   37     0      1.393    1.374    0.019     0.135     5.573
 C3 #8      H1 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #9      C5 #10        37   37     0      1.395    1.374    0.021     0.174     5.573
 C4 #9      H2 #14        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #10     C6 #11        37   37     0      1.401    1.374    0.027     0.268     5.573
 C5 #10     H3 #15        37    5     0      1.088    1.084    0.004     0.007     5.306
 C6 #11     H4 #16        37    5     0      1.089    1.084    0.005     0.009     5.306
 C7 #12     H5 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #12     H6 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #12     H7 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7C #20    H5C #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7C #20    H6C #22        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7C #20    H7C #23        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.0630


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1     8   15   37    0     100.544     98.976      1.568      0.077      1.446
 S1   N1 #4      C7    15    8    1    0     118.116    118.283     -0.167      0.001      1.085
 S1   N1 #4      C7C   15    8    1    0     117.634    118.283     -0.649      0.010      1.085
 C7   N1 #4      C7C    1    8    1    0     108.918    107.018      1.900      0.085      1.090
 O1   N2 #5      O2    32   45   32    0     125.933    128.036     -2.103      0.144      1.467
 O1   N2 #5      C2    32   45   37    0     117.124    117.857     -0.733      0.015      1.298
 O2   N2 #5      C2    32   45   37    0     116.883    117.857     -0.974      0.027      1.298
 S1   C1 #6      C2    15   37   37    0     123.632    121.037      2.595      0.109      0.755
 S1   C1 #6      C6    15   37   37    0     118.985    121.037     -2.052      0.071      0.755
 C2   C1 #6      C6    37   37   37    0     117.360    119.977     -2.617      0.102      0.669
 N2   C2 #7      C1    45   37   37    0     120.341    112.337      8.004      1.477      1.114
 N2   C2 #7      C3    45   37   37    0     117.214    112.337      4.877      0.561      1.114
 C1   C2 #7      C3    37   37   37    0     122.444    119.977      2.467      0.088      0.669
 C2   C3 #8      C4    37   37   37    0     119.020    119.977     -0.957      0.014      0.669
 C2   C3 #8      H1    37   37    5    0     120.934    120.571      0.363      0.002      0.563
 C4   C3 #8      H1    37   37    5    0     120.046    120.571     -0.525      0.003      0.563
 C3   C4 #9      C5    37   37   37    0     119.794    119.977     -0.183      0.000      0.669
 C3   C4 #9      H2    37   37    5    0     120.203    120.571     -0.368      0.002      0.563
 C5   C4 #9      H2    37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C4   C5 #10     C6    37   37   37    0     120.429    119.977      0.452      0.003      0.669
 C4   C5 #10     H3    37   37    5    0     119.915    120.571     -0.656      0.005      0.563
 C6   C5 #10     H3    37   37    5    0     119.656    120.571     -0.915      0.010      0.563
 C1   C6 #11     C5    37   37   37    0     120.953    119.977      0.976      0.014      0.669
 C1   C6 #11     H4    37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C5   C6 #11     H4    37   37    5    0     118.943    120.571     -1.628      0.033      0.563
 N1   C7 #12     H5     8    1    5    0     111.553    110.297      1.256      0.022      0.653
 N1   C7 #12     H6     8    1    5    0     111.077    110.297      0.780      0.009      0.653
 N1   C7 #12     H7     8    1    5    0     111.044    110.297      0.747      0.008      0.653
 H5   C7 #12     H6     5    1    5    0     108.216    108.836     -0.620      0.004      0.516
 H5   C7 #12     H7     5    1    5    0     108.558    108.836     -0.278      0.001      0.516
 H6   C7 #12     H7     5    1    5    0     106.190    108.836     -2.646      0.081      0.516
 N1   C7C #20    H5C    8    1    5    0     111.650    110.297      1.353      0.026      0.653
 N1   C7C #20    H6C    8    1    5    0     110.793    110.297      0.496      0.004      0.653
 N1   C7C #20    H7C    8    1    5    0     111.104    110.297      0.807      0.009      0.653
 H5C  C7C #20    H6C    5    1    5    0     108.207    108.836     -0.629      0.004      0.516
 H5C  C7C #20    H7C    5    1    5    0     108.584    108.836     -0.252      0.001      0.516
 H6C  C7C #20    H7C    5    1    5    0     106.305    108.836     -2.531      0.074      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.1036


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1     8   15   37    0     100.544      1.568      0.022      0.026      0.300
 C1   S1 #1      N1    37   15    8    0     100.544      1.568      0.024      0.028      0.300
 S1   N1 #4      C7    15    8    1    0     118.116     -0.167      0.022     -0.005      0.500
 C7   N1 #4      S1     1    8   15    0     118.116     -0.167      0.019     -0.002      0.300
 S1   N1 #4      C7C   15    8    1    0     117.634     -0.649      0.022     -0.018      0.500
 C7C  N1 #4      S1     1    8   15    0     117.634     -0.649      0.017     -0.008      0.300
 C7   N1 #4      C7C    1    8    1    0     108.918      1.900      0.019      0.028      0.312
 C7C  N1 #4      C7     1    8    1    0     108.918      1.900      0.017      0.025      0.312
 O1   N2 #5      O2    32   45   32    0     125.933     -2.103      0.006     -0.009      0.300
 O2   N2 #5      O1    32   45   32    0     125.933     -2.103      0.005     -0.008      0.300
 O1   N2 #5      C2    32   45   37    0     117.124     -0.733      0.006     -0.003      0.300
 C2   N2 #5      O1    37   45   32    0     117.124     -0.733      0.013     -0.007      0.300
 O2   N2 #5      C2    32   45   37    0     116.883     -0.974      0.005     -0.004      0.300
 C2   N2 #5      O2    37   45   32    0     116.883     -0.974      0.013     -0.009      0.300
 S1   C1 #6      C2    15   37   37    0     123.632      2.595      0.024      0.101      0.650
 C2   C1 #6      S1    37   37   15    0     123.632      2.595      0.025      0.042      0.259
 S1   C1 #6      C6    15   37   37    0     118.985     -2.052      0.024     -0.080      0.650
 C6   C1 #6      S1    37   37   15    0     118.985     -2.052      0.029     -0.038      0.259
 C2   C1 #6      C6    37   37   37    0     117.360     -2.617      0.025      0.068     -0.411
 C6   C1 #6      C2    37   37   37    0     117.360     -2.617      0.029      0.078     -0.411
 N2   C2 #7      C1    45   37   37    0     120.341      8.004      0.013      0.078      0.300
 C1   C2 #7      N2    37   37   45    0     120.341      8.004      0.025      0.151      0.300
 N2   C2 #7      C3    45   37   37    0     117.214      4.877      0.013      0.047      0.300
 C3   C2 #7      N2    37   37   45    0     117.214      4.877      0.028      0.104      0.300
 C1   C2 #7      C3    37   37   37    0     122.444      2.467      0.025     -0.064     -0.411
 C3   C2 #7      C1    37   37   37    0     122.444      2.467      0.028     -0.072     -0.411
 C2   C3 #8      C4    37   37   37    0     119.020     -0.957      0.028      0.028     -0.411
 C4   C3 #8      C2    37   37   37    0     119.020     -0.957      0.019      0.018     -0.411
 C2   C3 #8      H1    37   37    5    0     120.934      0.363      0.028      0.006      0.250
 H1   C3 #8      C2     5   37   37    0     120.934      0.363      0.004      0.001      0.279
 C4   C3 #8      H1    37   37    5    0     120.046     -0.525      0.019     -0.006      0.250
 H1   C3 #8      C4     5   37   37    0     120.046     -0.525      0.004     -0.001      0.279
 C3   C4 #9      C5    37   37   37    0     119.794     -0.183      0.019      0.004     -0.411
 C5   C4 #9      C3    37   37   37    0     119.794     -0.183      0.021      0.004     -0.411
 C3   C4 #9      H2    37   37    5    0     120.203     -0.368      0.019     -0.004      0.250
 H2   C4 #9      C3     5   37   37    0     120.203     -0.368      0.004     -0.001      0.279
 C5   C4 #9      H2    37   37    5    0     120.003     -0.568      0.021     -0.008      0.250
 H2   C4 #9      C5     5   37   37    0     120.003     -0.568      0.004     -0.002      0.279
 C4   C5 #10     C6    37   37   37    0     120.429      0.452      0.021     -0.010     -0.411
 C6   C5 #10     C4    37   37   37    0     120.429      0.452      0.027     -0.012     -0.411
 C4   C5 #10     H3    37   37    5    0     119.915     -0.656      0.021     -0.009      0.250
 H3   C5 #10     C4     5   37   37    0     119.915     -0.656      0.004     -0.002      0.279
 C6   C5 #10     H3    37   37    5    0     119.656     -0.915      0.027     -0.015      0.250
 H3   C5 #10     C6     5   37   37    0     119.656     -0.915      0.004     -0.003      0.279
 C1   C6 #11     C5    37   37   37    0     120.953      0.976      0.029     -0.029     -0.411
 C5   C6 #11     C1    37   37   37    0     120.953      0.976      0.027     -0.027     -0.411
 C1   C6 #11     H4    37   37    5    0     120.105     -0.466      0.029     -0.008      0.250
 H4   C6 #11     C1     5   37   37    0     120.105     -0.466      0.005     -0.002      0.279
 C5   C6 #11     H4    37   37    5    0     118.943     -1.628      0.027     -0.027      0.250
 H4   C6 #11     C5     5   37   37    0     118.943     -1.628      0.005     -0.006      0.279
 N1   C7 #12     H5     8    1    5    0     111.553      1.256      0.019      0.021      0.358
 H5   C7 #12     N1     5    1    8    0     111.553      1.256      0.003      0.000      0.027
 N1   C7 #12     H6     8    1    5    0     111.077      0.780      0.019      0.013      0.358
 H6   C7 #12     N1     5    1    8    0     111.077      0.780      0.003      0.000      0.027
 N1   C7 #12     H7     8    1    5    0     111.044      0.747      0.019      0.013      0.358
 H7   C7 #12     N1     5    1    8    0     111.044      0.747      0.003      0.000      0.027
 H5   C7 #12     H6     5    1    5    0     108.216     -0.620      0.003     -0.001      0.115
 H6   C7 #12     H5     5    1    5    0     108.216     -0.620      0.003     -0.001      0.115
 H5   C7 #12     H7     5    1    5    0     108.558     -0.278      0.003      0.000      0.115
 H7   C7 #12     H5     5    1    5    0     108.558     -0.278      0.003      0.000      0.115
 H6   C7 #12     H7     5    1    5    0     106.190     -2.646      0.003     -0.002      0.115
 H7   C7 #12     H6     5    1    5    0     106.190     -2.646      0.003     -0.002      0.115
 N1   C7C #20    H5C    8    1    5    0     111.650      1.353      0.017      0.020      0.358
 H5C  C7C #20    N1     5    1    8    0     111.650      1.353      0.003      0.000      0.027
 N1   C7C #20    H6C    8    1    5    0     110.793      0.496      0.017      0.007      0.358
 H6C  C7C #20    N1     5    1    8    0     110.793      0.496      0.003      0.000      0.027
 N1   C7C #20    H7C    8    1    5    0     111.104      0.807      0.017      0.012      0.358
 H7C  C7C #20    N1     5    1    8    0     111.104      0.807      0.003      0.000      0.027
 H5C  C7C #20    H6C    5    1    5    0     108.207     -0.629      0.003     -0.001      0.115
 H6C  C7C #20    H5C    5    1    5    0     108.207     -0.629      0.003     -0.001      0.115
 H5C  C7C #20    H7C    5    1    5    0     108.584     -0.252      0.003      0.000      0.115
 H7C  C7C #20    H5C    5    1    5    0     108.584     -0.252      0.003      0.000      0.115
 H6C  C7C #20    H7C    5    1    5    0     106.305     -2.531      0.003     -0.003      0.115
 H7C  C7C #20    H6C    5    1    5    0     106.305     -2.531      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4128


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C7   C7C #20       15  8  1  1        39.590       0.000      0.000
 S1   N1   C7C  C7 #12        15  8  1  1       -39.380       0.000      0.000
 C7   N1   C7C  S1 #1          1  8  1 15        36.454       0.000      0.000
 O1   N2   O2   C2 #7         32 45 32 37         2.592       0.022      0.150
 O1   N2   C2   O2 #3         32 45 37 32        -2.358       0.018      0.150
 O2   N2   C2   O1 #2         32 45 37 32         2.353       0.018      0.150
 S1   C1   C2   C6 #11        15 37 37 37        -1.599       0.001      0.025
 S1   C1   C6   C2 #7         15 37 37 37         1.522       0.001      0.025
 C2   C1   C6   S1 #1         37 37 37 15        -1.499       0.001      0.025
 N2   C2   C1   C3 #8         45 37 37 37        -0.449       0.000      0.035
 N2   C2   C3   C1 #6         45 37 37 37         0.435       0.000      0.035
 C1   C2   C3   N2 #5         37 37 37 45        -0.459       0.000      0.035
 C2   C3   C4   H1 #13        37 37 37  5         0.000       0.000      0.015
 C2   C3   H1   C4 #9         37 37  5 37         0.000       0.000      0.015
 C4   C3   H1   C2 #7         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H2 #14        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #8         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #15        37 37 37  5         0.125       0.000      0.015
 C4   C5   H3   C6 #11        37 37  5 37        -0.125       0.000      0.015
 C6   C5   H3   C4 #9         37 37  5 37         0.124       0.000      0.015
 C1   C6   C5   H4 #16        37 37 37  5         0.000       0.000      0.015
 C1   C6   H4   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C6   H4   C1 #6         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0630


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      C7 #12     H5       15   8   1   5     0     -69.326    -0.233   0.000  -0.300   0.500
 S1   N1 #4      C7 #12     H6       15   8   1   5     0      51.500    -0.159   0.000  -0.300   0.500
 S1   N1 #4      C7 #12     H7       15   8   1   5     0     169.435     0.027   0.000  -0.300   0.500
 S1   N1 #4      C7C #20    H5C      15   8   1   5     0      70.398    -0.230   0.000  -0.300   0.500
 S1   N1 #4      C7C #20    H6C      15   8   1   5     0     -50.286    -0.146   0.000  -0.300   0.500
 S1   N1 #4      C7C #20    H7C      15   8   1   5     0    -168.220     0.034   0.000  -0.300   0.500
 S1   C1 #6      C2 #7      N2       15  37  37  45     0      -2.304     0.011   0.000   7.000   0.000
 S1   C1 #6      C2 #7      C3       15  37  37  37     0     178.228     0.007   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       15  37  37  37     0    -178.500     0.005   0.000   7.000   0.000
 S1   C1 #6      C6 #11     H4       15  37  37   5     0       1.549     0.005   0.000   7.000   0.000
 O1   N2 #5      C2 #7      C1       32  45  37  37     0     -81.019     1.756   0.000   1.800   0.000
 O1   N2 #5      C2 #7      C3       32  45  37  37     0      98.477     1.761   0.000   1.800   0.000
 O2   N2 #5      C2 #7      C1       32  45  37  37     0     101.625     1.727   0.000   1.800   0.000
 O2   N2 #5      C2 #7      C3       32  45  37  37     0     -78.879     1.733   0.000   1.800   0.000
 N1   S1 #1      C1 #6      C2        8  15  37  37     0     119.346     0.988   0.000   1.300   0.000
 N1   S1 #1      C1 #6      C6        8  15  37  37     0     -62.482     1.022   0.000   1.300   0.000
 N2   C2 #7      C1 #6      C6       45  37  37  37     0     179.497     0.001   0.000   7.000   0.000
 N2   C2 #7      C3 #8      C4       45  37  37  37     0    -179.380     0.001   0.000   7.000   0.000
 N2   C2 #7      C3 #8      H1       45  37  37   5     0       0.583     0.001   0.000   7.000   0.000
 C1   S1 #1      N1 #4      C7       37  15   8   1     0     -84.756     0.155   0.000   0.000   0.424
 C1   S1 #1      N1 #4      C7C      37  15   8   1     0     141.244     0.306   0.000   0.000   0.424
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.104     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H1       37  37  37   5     0    -179.933     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0       0.269     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H3       37  37  37   5     0    -179.875     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C5       37  37  37  37     0      -0.214     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H4       37  37  37   5     0     179.835     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0      -0.053     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H2       37  37  37   5     0     179.957     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0       0.028     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -0.130     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H3       37  37  37   5     0    -179.986     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H4       37  37  37   5     0    -179.780     0.000   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H1       37  37  37   5     0     179.984     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H2       37  37  37   5     0     179.860     0.000   0.000   7.000   0.000
 C7   N1 #4      C7C #20    H5C       1   8   1   5     0     -67.481    -0.035   0.393  -0.385   0.562
 C7   N1 #4      C7C #20    H6C       1   8   1   5     0     171.834     0.020   0.393  -0.385   0.562
 C7   N1 #4      C7C #20    H7C       1   8   1   5     0      53.900     0.075   0.393  -0.385   0.562
 H1   C3 #8      C4 #9      H2        5  37  37   5     0      -0.006     0.000   0.000   7.000   0.000
 H2   C4 #9      C5 #10     H3        5  37  37   5     0       0.004     0.000   0.000   7.000   0.000
 H3   C5 #10     C6 #11     H4        5  37  37   5     0       0.076     0.000   0.000   7.000   0.000
 H5   C7 #12     N1 #4      C7C       5   1   8   1     0      68.323    -0.037   0.393  -0.385   0.562
 H6   C7 #12     N1 #4      C7C       5   1   8   1     0    -170.851     0.024   0.393  -0.385   0.562
 H7   C7 #12     N1 #4      C7C       5   1   8   1     0     -52.916     0.089   0.393  -0.385   0.562

   TOTAL TORSION STRAIN ENERGY =     8.9057


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    46.602    21.651    45.894   -24.243    16.076     8.875

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.469    0.179    0.864   -0.685    4.147  4.075  0.120 
 O2 #3      S1 #1       3.739   -0.068    0.353   -0.421    3.851  4.075  0.120 
 N1 #4      O1 #2       4.134   -0.060    0.028   -0.088   22.989  3.850  0.070 
 N2 #5      S1 #1       3.129    2.391    4.241   -1.849   -6.004  4.215  0.134 
 N2 #5      N1 #4       4.196   -0.068    0.043   -0.111  -39.514  4.028  0.072 
 C1 #6      O1 #2       3.103    0.526    1.147   -0.620   -4.169  3.955  0.064 
 C1 #6      O2 #3       3.250    0.231    0.692   -0.461   -3.983  3.955  0.064 
 C2 #7      N1 #4       3.766   -0.037    0.210   -0.247   -4.835  4.115  0.069 
 C3 #8      S1 #1       4.125   -0.126    0.217   -0.343    0.756  4.286  0.134 
 C3 #8      O1 #2       3.193    0.325    0.841   -0.516    5.990  3.955  0.064 
 C3 #8      O2 #3       3.040    0.717    1.426   -0.709    6.287  3.955  0.064 
 C4 #9      S1 #1       4.617   -0.113    0.051   -0.164    0.902  4.286  0.134 
 C4 #9      O1 #2       4.428   -0.047    0.015   -0.061    5.784  3.955  0.064 
 C4 #9      O2 #3       4.320   -0.052    0.020   -0.072    5.927  3.955  0.064 
 C4 #9      N2 #5       3.709   -0.020    0.253   -0.273   -9.014  4.115  0.069 
 C4 #9      C1 #6       2.829    3.518    5.234   -1.716   -1.317  4.193  0.068 
 C5 #10     S1 #1       4.073   -0.118    0.255   -0.373    0.766  4.286  0.134 
 C5 #10     N1 #4       4.462   -0.057    0.024   -0.081    6.149  4.115  0.069 
 C5 #10     N2 #5       4.210   -0.068    0.052   -0.119  -10.606  4.115  0.069 
 C5 #10     C2 #7       2.766    4.369    6.345   -1.976   -1.764  4.193  0.068 
 C6 #11     O1 #2       4.362   -0.050    0.018   -0.068    5.870  3.955  0.064 
 C6 #11     O2 #3       4.465   -0.045    0.013   -0.058    5.737  3.955  0.064 
 C6 #11     N1 #4       3.170    0.746    1.498   -0.752    6.463  4.115  0.069 
 C6 #11     N2 #5       3.728   -0.026    0.238   -0.264   -8.968  4.115  0.069 
 C6 #11     C3 #8       2.797    3.935    5.779   -1.844    1.969  4.193  0.068 
 C7 #12     O1 #2       3.772   -0.069    0.075   -0.144  -12.199  3.795  0.069 
 C7 #12     N2 #5       4.261   -0.061    0.029   -0.090   18.866  3.984  0.070 
 C7 #12     C1 #6       3.408    0.161    0.587   -0.425    1.974  4.075  0.067 
 C7 #12     C2 #7       4.110   -0.066    0.060   -0.126    2.866  4.075  0.067 
 C7 #12     C6 #11      4.073   -0.067    0.067   -0.133   -3.262  4.075  0.067 
 H1 #13     O1 #2       3.311   -0.034    0.043   -0.077   -7.706  3.368  0.034 
 H1 #13     O2 #3       3.046   -0.012    0.121   -0.133   -8.367  3.368  0.034 
 H1 #13     N2 #5       2.645    0.700    1.158   -0.458   12.572  3.667  0.028 
 H1 #13     C1 #6       3.438   -0.009    0.084   -0.093    1.087  3.793  0.025 
 H1 #13     C5 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H1 #13     C6 #11      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #14     C1 #6       3.916   -0.024    0.016   -0.040    1.275  3.793  0.025 
 H2 #14     C2 #7       3.400   -0.004    0.096   -0.100    1.440  3.793  0.025 
 H2 #14     C6 #11      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #14     H1 #13      2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H3 #15     C1 #6       3.420   -0.007    0.089   -0.097    1.093  3.793  0.025 
 H3 #15     C2 #7       3.854   -0.024    0.020   -0.044    1.697  3.793  0.025 
 H3 #15     C3 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H3 #15     H2 #14      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H4 #16     S1 #1       2.884    0.911    1.569   -0.658   -1.076  3.929  0.044 
 H4 #16     N1 #4       2.988    0.118    0.327   -0.210   -9.132  3.667  0.028 
 H4 #16     C2 #7       3.390   -0.003    0.100   -0.102    1.445  3.793  0.025 
 H4 #16     C3 #8       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H4 #16     C4 #9       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H4 #16     H3 #15      2.466    0.062    0.206   -0.145    2.227  2.970  0.022 
 H5 #17     S1 #1       3.039    0.451    0.922   -0.470    0.000  3.929  0.044 
 H6 #18     S1 #1       2.895    0.869    1.511   -0.642    0.000  3.929  0.044 
 H6 #18     O1 #2       2.967    0.008    0.166   -0.157    0.000  3.368  0.034 
 H6 #18     N2 #5       3.572   -0.027    0.039   -0.066    0.000  3.667  0.028 
 H6 #18     C1 #6       3.075    0.115    0.307   -0.192    0.000  3.793  0.025 
 H6 #18     C2 #7       3.453   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H6 #18     C6 #11      3.832   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H7 #19     S1 #1       3.637   -0.030    0.117   -0.147    0.000  3.929  0.044 
 C7C #20    C1 #6       3.942   -0.064    0.101   -0.165    1.710  4.075  0.067 
 C7C #20    C6 #11      4.207   -0.064    0.044   -0.108   -3.159  4.075  0.067 
 C7C #20    H4 #16      3.682   -0.027    0.021   -0.048    3.604  3.599  0.028 
 C7C #20    H5 #17      2.727    0.382    0.721   -0.339    0.000  3.599  0.028 
 C7C #20    H6 #18      3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 C7C #20    H7 #19      2.595    0.713    1.178   -0.466    0.000  3.599  0.028 
 H5C #21    S1 #1       3.039    0.452    0.922   -0.470    0.000  3.929  0.044 
 H5C #21    C7 #12      2.720    0.394    0.738   -0.344    0.000  3.599  0.028 
 H5C #21    H5 #17      2.601    0.009    0.111   -0.102    0.000  2.970  0.022 
 H5C #21    H7 #19      3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H6C #22    S1 #1       2.871    0.964    1.642   -0.678    0.000  3.929  0.044 
 H6C #22    C1 #6       4.041   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H6C #22    C7 #12      3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H7C #23    S1 #1       3.630   -0.029    0.120   -0.149    0.000  3.929  0.044 
 H7C #23    C7 #12      2.602    0.688    1.145   -0.457    0.000  3.599  0.028 
 H7C #23    H5 #17      3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H7C #23    H7 #19      2.323    0.186    0.398   -0.212    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAWJIA

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           7
      PI PAIR ON SP2-N           9
 SUBRING  2 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          21
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    N2 #3         9    C2 #4         2
 C3 #5         2    C4 #6         3    N3 #7        10    C5 #8         3
 N4 #9        10    N5 #10       40    O1 #11        7    C6 #12        1
 O2 #13        7    C7 #14        1    C8 #15        1    C9 #16        1
 C10 #17       1    C11 #18       1    O3 #19        6    O4 #20        6
 O5 #21        6    O6 #22        6    H1 #23       28    H2 #24       28
 H3 #25       28    H4 #26        5    H5 #27        5    H6 #28        5
 H7 #29        5    H8 #30        5    H9 #31        5    H10 #32       5
 H11 #33       5    H12 #34       5    H13 #35      21    H14 #36      21
 H15 #37      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CGD    N2 #3       N=C    C2 #4       C=C 
 C3 #5       C=C    C4 #6       C=ON   N3 #7       NC=O   C5 #8       CONN
 N4 #9       NC=O   N5 #10      NC=N   O1 #11      O=CN   C6 #12      CR  
 O2 #13      O=CN   C7 #14      CR     C8 #15      CR     C9 #16      CR  
 C10 #17     CR     C11 #18     CR     O3 #19      OR     O4 #20      OR  
 O5 #21      OR     O6 #22      OR     H1 #23      HNCO   H2 #24      HNCN
 H3 #25      HNCN   H4 #26      HC     H5 #27      HC     H6 #28      HC  
 H7 #29      HC     H8 #30      HC     H9 #31      HC     H10 #32     HC  
 H11 #33     HC     H12 #34     HC     H13 #35     HOR    H14 #36     HOR 
 H15 #37     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.490    C1 #2      0.560    N2 #3     -0.621    C2 #4      0.280
 C3 #5      0.123    C4 #6      0.616    N3 #7     -0.469    C5 #8      0.690
 N4 #9     -0.469    N5 #10    -0.850    O1 #11    -0.570    C6 #12     0.300
 O2 #13    -0.570    C7 #14     0.580    C8 #15     0.280    C9 #16     0.280
 C10 #17    0.280    C11 #18    0.280    O3 #19    -0.680    O4 #20    -0.680
 O5 #21    -0.560    O6 #22    -0.680    H1 #23     0.370    H2 #24     0.400
 H3 #25     0.400    H4 #26     0.000    H5 #27     0.000    H6 #28     0.000
 H7 #29     0.000    H8 #30     0.000    H9 #31     0.000    H10 #32    0.000
 H11 #33    0.000    H12 #34    0.000    H13 #35    0.400    H14 #36    0.400
 H15 #37    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    C5 #8      0.000
 N4 #9      0.000    N5 #10     0.000    O1 #11     0.000    C6 #12     0.000
 O2 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    O3 #19     0.000    O4 #20     0.000
 O5 #21     0.000    O6 #22     0.000    H1 #23     0.000    H2 #24     0.000
 H3 #25     0.000    H4 #26     0.000    H5 #27     0.000    H6 #28     0.000
 H7 #29     0.000    H8 #30     0.000    H9 #31     0.000    H10 #32    0.000
 H11 #33    0.000    H12 #34    0.000    H13 #35    0.000    H14 #36    0.000
 H15 #37    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -79.23239
 
 Bond Stretching          3.47347
 Angle Bending           36.61528
 Out-of-Plane Bending    -0.86635
 Stretch-Bend            -3.10849
 Bond Torsion
     Rotatable Bonds      5.27330
     Ring Bonds          11.92667
     Total Torsion       17.19997
 Nonbonded
     vdW Repulsion       64.63781
     vdW Attraction     -41.64176
     Net vdW             22.99604
 Electrostatic         -155.54230
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.370    1.369    0.001     0.001     5.829
 N1 #1      C4 #6         10    3     0      1.377    1.369    0.008     0.024     5.829
 N1 #1      H1 #23        10   28     0      1.007    1.015   -0.008     0.029     6.663
 C1 #2      N2 #3          3    9     0      1.300    1.290    0.010     0.075    10.077
 C1 #2      N5 #10         3   40     0      1.355    1.370   -0.015     0.100     6.110
 N2 #3      C2 #4          9    2     1      1.362    1.360    0.002     0.001     6.385
 C2 #4      C3 #5          2    2     0      1.336    1.333    0.003     0.008     9.505
 C2 #4      N4 #9          2   10     0      1.374    1.362    0.012     0.063     6.329
 C3 #5      C4 #6          2    3     1      1.462    1.468   -0.006     0.013     4.565
 C3 #5      N3 #7          2   10     0      1.369    1.362    0.007     0.023     6.329
 C4 #6      O1 #11         3    7     0      1.224    1.222    0.002     0.005    12.950
 N3 #7      C5 #8         10    3     0      1.414    1.369    0.045     0.781     5.829
 N3 #7      C6 #12        10    1     0      1.435    1.436   -0.001     0.000     4.664
 C5 #8      N4 #9          3   10     0      1.417    1.369    0.048     0.890     5.829
 C5 #8      O2 #13         3    7     0      1.219    1.222   -0.003     0.008    12.950
 N4 #9      C7 #14        10    1     0      1.436    1.436    0.000     0.000     4.664
 N5 #10     H2 #24        40   28     0      1.019    1.018    0.001     0.001     6.576
 N5 #10     H3 #25        40   28     0      1.012    1.018   -0.006     0.018     6.576
 C6 #12     H4 #26         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #12     H5 #27         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #12     H6 #28         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #14     C8 #15         1    1     0      1.534    1.508    0.026     0.195     4.258
 C7 #14     O5 #21         1    6     0      1.441    1.418    0.023     0.177     5.047
 C7 #14     H7 #29         1    5     0      1.097    1.093    0.004     0.006     4.766
 C8 #15     C9 #16         1    1     0      1.520    1.508    0.012     0.044     4.258
 C8 #15     O3 #19         1    6     0      1.427    1.418    0.009     0.031     5.047
 C8 #15     H8 #30         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #16     C10 #17        1    1     0      1.531    1.508    0.023     0.157     4.258
 C9 #16     O4 #20         1    6     0      1.443    1.418    0.025     0.219     5.047
 C9 #16     H9 #31         1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #17    C11 #18        1    1     0      1.532    1.508    0.024     0.162     4.258
 C10 #17    O5 #21         1    6     0      1.446    1.418    0.028     0.275     5.047
 C10 #17    H10 #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #18    O6 #22         1    6     0      1.423    1.418    0.005     0.011     5.047
 C11 #18    H11 #33        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #18    H12 #34        1    5     0      1.094    1.093    0.001     0.000     4.766
 O3 #19     H13 #35        6   21     0      0.980    0.972    0.008     0.034     7.794
 O4 #20     H14 #36        6   21     0      0.974    0.972    0.002     0.003     7.794
 O6 #22     H15 #37        6   21     0      0.986    0.972    0.014     0.113     7.794

      TOTAL BOND STRAIN ENERGY =     3.4735


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    3    0     123.557    120.274      3.283      0.164      0.709
 C1   N1 #1      H1     3   10   28    0     120.263    120.277     -0.014      0.000      0.575
 C4   N1 #1      H1     3   10   28    0     116.047    120.277     -4.230      0.232      0.575
 N1   C1 #2      N2    10    3    9    0     123.321    120.697      2.624      0.164      1.105
 N1   C1 #2      N5    10    3   40    0     116.849    119.697     -2.848      0.198      1.093
 N2   C1 #2      N5     9    3   40    0     119.829    128.078     -8.249      1.332      0.844
 C1   N2 #3      C2     3    9    2    1     115.331    109.856      5.475      0.785      1.242
 N2   C2 #4      C3     9    2    2    1     126.361    123.536      2.825      0.165      0.960
 N2   C2 #4      N4     9    2   10    1     125.473    119.802      5.671      0.744      1.098
 C3   C2 #4      N4     2    2   10    0     108.153    120.828    -12.675      3.845      1.003
 C2   C3 #5      C4     2    2    3    1     118.458    111.297      7.161      0.582      0.545
 C2   C3 #5      N3     2    2   10    0     110.453    120.828    -10.375      2.538      1.003
 C4   C3 #5      N3     3    2   10    1     131.078    115.698     15.380      4.809      1.039
 N1   C4 #6      C3    10    3    2    1     112.944    111.721      1.223      0.034      1.042
 N1   C4 #6      O1    10    3    7    0     123.019    127.152     -4.133      0.349      0.907
 C3   C4 #6      O1     2    3    7    1     124.037    122.623      1.414      0.041      0.936
 C3   N3 #7      C5     2   10    3    0     107.774    120.703    -12.929      3.995      1.000
 C3   N3 #7      C6     2   10    1    0     126.443    118.916      7.527      1.181      1.004
 C5   N3 #7      C6     3   10    1    0     125.750    119.600      6.150      0.651      0.821
 N3   C5 #8      N4    10    3   10    0     104.783    114.923    -10.140      3.891      1.612
 N3   C5 #8      O2    10    3    7    0     127.346    127.152      0.194      0.001      0.907
 N4   C5 #8      O2    10    3    7    0     127.871    127.152      0.719      0.010      0.907
 C2   N4 #9      C5     2   10    3    0     108.819    120.703    -11.884      3.353      1.000
 C2   N4 #9      C7     2   10    1    0     127.971    118.916      9.055      1.691      1.004
 C5   N4 #9      C7     3   10    1    0     123.019    119.600      3.419      0.205      0.821
 C1   N5 #10     H2     3   40   28    0     112.760    114.808     -2.048      0.065      0.700
 C1   N5 #10     H3     3   40   28    0     116.923    114.808      2.115      0.068      0.700
 H2   N5 #10     H3    28   40   28    0     111.968    109.160      2.808      0.095      0.560
 N3   C6 #12     H4    10    1    5    0     109.268    107.646      1.622      0.042      0.740
 N3   C6 #12     H5    10    1    5    0     110.297    107.646      2.651      0.112      0.740
 N3   C6 #12     H6    10    1    5    0     109.326    107.646      1.680      0.045      0.740
 H4   C6 #12     H5     5    1    5    0     108.995    108.836      0.159      0.000      0.516
 H4   C6 #12     H6     5    1    5    0     109.886    108.836      1.050      0.012      0.516
 H5   C6 #12     H6     5    1    5    0     109.057    108.836      0.221      0.001      0.516
 N4   C7 #14     C8    10    1    1    0     114.381    109.960      4.421      0.436      1.050
 N4   C7 #14     O5    10    1    6    0     109.886    108.568      1.318      0.054      1.432
 N4   C7 #14     H7    10    1    5    0     108.348    107.646      0.702      0.008      0.740
 C8   C7 #14     O5     1    1    6    0     106.682    108.133     -1.451      0.046      0.992
 C8   C7 #14     H7     1    1    5    0     109.935    110.549     -0.614      0.005      0.636
 O5   C7 #14     H7     6    1    5    0     107.393    108.577     -1.184      0.024      0.781
 C7   C8 #15     C9     1    1    1    0     100.854    109.608     -8.754      1.517      0.851
 C7   C8 #15     O3     1    1    6    0     113.958    108.133      5.825      0.708      0.992
 C7   C8 #15     H8     1    1    5    0     111.852    110.549      1.303      0.023      0.636
 C9   C8 #15     O3     1    1    6    0     111.504    108.133      3.371      0.241      0.992
 C9   C8 #15     H8     1    1    5    0     110.504    110.549     -0.045      0.000      0.636
 O3   C8 #15     H8     6    1    5    0     108.077    108.577     -0.500      0.004      0.781
 C8   C9 #16     C10    1    1    1    0     103.476    109.608     -6.132      0.731      0.851
 C8   C9 #16     O4     1    1    6    0     107.503    108.133     -0.630      0.009      0.992
 C8   C9 #16     H9     1    1    5    0     113.340    110.549      2.791      0.107      0.636
 C10  C9 #16     O4     1    1    6    0     110.364    108.133      2.231      0.107      0.992
 C10  C9 #16     H9     1    1    5    0     114.746    110.549      4.197      0.238      0.636
 O4   C9 #16     H9     6    1    5    0     107.218    108.577     -1.359      0.032      0.781
 C9   C10 #17    C11    1    1    1    0     113.918    109.608      4.310      0.336      0.851
 C9   C10 #17    O5     1    1    6    0     107.400    108.133     -0.733      0.012      0.992
 C9   C10 #17    H10    1    1    5    0     111.076    110.549      0.527      0.004      0.636
 C11  C10 #17    O5     1    1    6    0     108.536    108.133      0.403      0.004      0.992
 C11  C10 #17    H10    1    1    5    0     108.742    110.549     -1.807      0.046      0.636
 O5   C10 #17    H10    6    1    5    0     106.902    108.577     -1.675      0.049      0.781
 C10  C11 #18    O6     1    1    6    0     112.131    108.133      3.998      0.338      0.992
 C10  C11 #18    H11    1    1    5    0     110.557    110.549      0.008      0.000      0.636
 C10  C11 #18    H12    1    1    5    0     110.340    110.549     -0.209      0.001      0.636
 O6   C11 #18    H11    6    1    5    0     107.487    108.577     -1.090      0.021      0.781
 O6   C11 #18    H12    6    1    5    0     107.709    108.577     -0.868      0.013      0.781
 H11  C11 #18    H12    5    1    5    0     108.480    108.836     -0.356      0.001      0.516
 C8   O3 #19     H13    1    6   21    0     105.152    106.503     -1.351      0.032      0.793
 C9   O4 #20     H14    1    6   21    0     107.414    106.503      0.911      0.014      0.793
 C7   O5 #21     C10    1    6    1    0     108.123    106.926      1.197      0.037      1.197
 C11  O6 #22     H15    1    6   21    0     105.535    106.503     -0.968      0.016      0.793

     TOTAL ANGLE STRAIN ENERGY =    36.6153


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    3    0     123.557      3.283      0.001     -0.003     -0.219
 C4   N1 #1      C1     3   10    3    0     123.557      3.283      0.008     -0.014     -0.219
 C1   N1 #1      H1     3   10   28    0     120.263     -0.014      0.001      0.000      0.137
 H1   N1 #1      C1    28   10    3    0     120.263     -0.014     -0.008      0.000      0.066
 C4   N1 #1      H1     3   10   28    0     116.047     -4.230      0.008     -0.011      0.137
 H1   N1 #1      C4    28   10    3    0     116.047     -4.230     -0.008      0.005      0.066
 N1   C1 #2      N2    10    3    9    0     123.321      2.624      0.001      0.003      0.300
 N2   C1 #2      N1     9    3   10    0     123.321      2.624      0.010      0.020      0.300
 N1   C1 #2      N5    10    3   40    0     116.849     -2.848      0.001     -0.003      0.300
 N5   C1 #2      N1    40    3   10    0     116.849     -2.848     -0.015      0.032      0.300
 N2   C1 #2      N5     9    3   40    0     119.829     -8.249      0.010     -0.145      0.680
 N5   C1 #2      N2    40    3    9    0     119.829     -8.249     -0.015      0.080      0.260
 C1   N2 #3      C2     3    9    2    1     115.331      5.475      0.010      0.042      0.300
 C2   N2 #3      C1     2    9    3    1     115.331      5.475      0.002      0.006      0.300
 N2   C2 #4      C3     9    2    2    2     126.361      2.825      0.002      0.003      0.300
 C3   C2 #4      N2     2    2    9    2     126.361      2.825      0.003      0.007      0.300
 N2   C2 #4      N4     9    2   10    1     125.473      5.671      0.002      0.007      0.300
 N4   C2 #4      N2    10    2    9    1     125.473      5.671      0.012      0.051      0.300
 C3   C2 #4      N4     2    2   10    0     108.153    -12.675      0.003     -0.033      0.300
 N4   C2 #4      C3    10    2    2    0     108.153    -12.675      0.012     -0.113      0.300
 C2   C3 #5      C4     2    2    3    2     118.458      7.161      0.003      0.010      0.155
 C4   C3 #5      C2     3    2    2    2     118.458      7.161     -0.006     -0.013      0.112
 C2   C3 #5      N3     2    2   10    0     110.453    -10.375      0.003     -0.027      0.300
 N3   C3 #5      C2    10    2    2    0     110.453    -10.375      0.007     -0.056      0.300
 C4   C3 #5      N3     3    2   10    1     131.078     15.380     -0.006     -0.073      0.300
 N3   C3 #5      C4    10    2    3    1     131.078     15.380      0.007      0.084      0.300
 N1   C4 #6      C3    10    3    2    1     112.944      1.223      0.008      0.014      0.600
 C3   C4 #6      N1     2    3   10    1     112.944      1.223     -0.006     -0.006      0.298
 N1   C4 #6      O1    10    3    7    0     123.019     -4.133      0.008     -0.028      0.353
 O1   C4 #6      N1     7    3   10    0     123.019     -4.133      0.002     -0.018      0.771
 C3   C4 #6      O1     2    3    7    1     124.037      1.414     -0.006     -0.005      0.214
 O1   C4 #6      C3     7    3    2    1     124.037      1.414      0.002      0.006      0.794
 C3   N3 #7      C5     2   10    3    0     107.774    -12.929      0.007     -0.070      0.300
 C5   N3 #7      C3     3   10    2    0     107.774    -12.929      0.045     -0.440      0.300
 C3   N3 #7      C6     2   10    1    0     126.443      7.527      0.007      0.041      0.300
 C6   N3 #7      C3     1   10    2    0     126.443      7.527     -0.001     -0.004      0.300
 C5   N3 #7      C6     3   10    1    0     125.750      6.150      0.045      0.237      0.340
 C6   N3 #7      C5     1   10    3    0     125.750      6.150     -0.001      0.000     -0.021
 N3   C5 #8      N4    10    3   10    0     104.783    -10.140      0.045     -1.207      1.050
 N4   C5 #8      N3    10    3   10    0     104.783    -10.140      0.048     -1.292      1.050
 N3   C5 #8      O2    10    3    7    0     127.346      0.194      0.045      0.008      0.353
 O2   C5 #8      N3     7    3   10    0     127.346      0.194     -0.003     -0.001      0.771
 N4   C5 #8      O2    10    3    7    0     127.871      0.719      0.048      0.031      0.353
 O2   C5 #8      N4     7    3   10    0     127.871      0.719     -0.003     -0.004      0.771
 C2   N4 #9      C5     2   10    3    0     108.819    -11.884      0.012     -0.106      0.300
 C5   N4 #9      C2     3   10    2    0     108.819    -11.884      0.048     -0.433      0.300
 C2   N4 #9      C7     2   10    1    0     127.971      9.055      0.012      0.081      0.300
 C7   N4 #9      C2     1   10    2    0     127.971      9.055      0.000     -0.003      0.300
 C5   N4 #9      C7     3   10    1    0     123.019      3.419      0.048      0.141      0.340
 C7   N4 #9      C5     1   10    3    0     123.019      3.419      0.000      0.000     -0.021
 C1   N5 #10     H2     3   40   28    0     112.760     -2.048     -0.015      0.017      0.228
 H2   N5 #10     C1    28   40    3    0     112.760     -2.048      0.001     -0.001      0.104
 C1   N5 #10     H3     3   40   28    0     116.923      2.115     -0.015     -0.018      0.228
 H3   N5 #10     C1    28   40    3    0     116.923      2.115     -0.006     -0.003      0.104
 H2   N5 #10     H3    28   40   28    0     111.968      2.808      0.001      0.001      0.094
 H3   N5 #10     H2    28   40   28    0     111.968      2.808     -0.006     -0.004      0.094
 N3   C6 #12     H4    10    1    5    0     109.268      1.622     -0.001     -0.001      0.261
 H4   C6 #12     N3     5    1   10    0     109.268      1.622      0.001      0.000      0.043
 N3   C6 #12     H5    10    1    5    0     110.297      2.651     -0.001     -0.001      0.261
 H5   C6 #12     N3     5    1   10    0     110.297      2.651      0.000      0.000      0.043
 N3   C6 #12     H6    10    1    5    0     109.326      1.680     -0.001     -0.001      0.261
 H6   C6 #12     N3     5    1   10    0     109.326      1.680      0.001      0.000      0.043
 H4   C6 #12     H5     5    1    5    0     108.995      0.159      0.001      0.000      0.115
 H5   C6 #12     H4     5    1    5    0     108.995      0.159      0.000      0.000      0.115
 H4   C6 #12     H6     5    1    5    0     109.886      1.050      0.001      0.000      0.115
 H6   C6 #12     H4     5    1    5    0     109.886      1.050      0.001      0.000      0.115
 H5   C6 #12     H6     5    1    5    0     109.057      0.221      0.000      0.000      0.115
 H6   C6 #12     H5     5    1    5    0     109.057      0.221      0.001      0.000      0.115
 N4   C7 #14     C8    10    1    1    0     114.381      4.421      0.000     -0.002      0.338
 C8   C7 #14     N4     1    1   10    0     114.381      4.421      0.026      0.054      0.187
 N4   C7 #14     O5    10    1    6    0     109.886      1.318      0.000      0.000      0.300
 O5   C7 #14     N4     6    1   10    0     109.886      1.318      0.023      0.022      0.300
 N4   C7 #14     H7    10    1    5    0     108.348      0.702      0.000      0.000      0.261
 H7   C7 #14     N4     5    1   10    0     108.348      0.702      0.004      0.000      0.043
 C8   C7 #14     O5     1    1    6    0     106.682     -1.451      0.026     -0.016      0.173
 O5   C7 #14     C8     6    1    1    0     106.682     -1.451      0.023     -0.034      0.417
 C8   C7 #14     H7     1    1    5    0     109.935     -0.614      0.026     -0.009      0.227
 H7   C7 #14     C8     5    1    1    0     109.935     -0.614      0.004      0.000      0.070
 O5   C7 #14     H7     6    1    5    0     107.393     -1.184      0.023     -0.029      0.436
 H7   C7 #14     O5     5    1    6    0     107.393     -1.184      0.004      0.000      0.013
 C7   C8 #15     C9     1    1    1    0     100.854     -8.754      0.026     -0.117      0.206
 C9   C8 #15     C7     1    1    1    0     100.854     -8.754      0.012     -0.055      0.206
 C7   C8 #15     O3     1    1    6    0     113.958      5.825      0.026      0.065      0.173
 O3   C8 #15     C7     6    1    1    0     113.958      5.825      0.009      0.057      0.417
 C7   C8 #15     H8     1    1    5    0     111.852      1.303      0.026      0.019      0.227
 H8   C8 #15     C7     5    1    1    0     111.852      1.303      0.001      0.000      0.070
 C9   C8 #15     O3     1    1    6    0     111.504      3.371      0.012      0.018      0.173
 O3   C8 #15     C9     6    1    1    0     111.504      3.371      0.009      0.033      0.417
 C9   C8 #15     H8     1    1    5    0     110.504     -0.045      0.012      0.000      0.227
 H8   C8 #15     C9     5    1    1    0     110.504     -0.045      0.001      0.000      0.070
 O3   C8 #15     H8     6    1    5    0     108.077     -0.500      0.009     -0.005      0.436
 H8   C8 #15     O3     5    1    6    0     108.077     -0.500      0.001      0.000      0.013
 C8   C9 #16     C10    1    1    1    0     103.476     -6.132      0.012     -0.039      0.206
 C10  C9 #16     C8     1    1    1    0     103.476     -6.132      0.023     -0.074      0.206
 C8   C9 #16     O4     1    1    6    0     107.503     -0.630      0.012     -0.003      0.173
 O4   C9 #16     C8     6    1    1    0     107.503     -0.630      0.025     -0.017      0.417
 C8   C9 #16     H9     1    1    5    0     113.340      2.791      0.012      0.019      0.227
 H9   C9 #16     C8     5    1    1    0     113.340      2.791      0.001      0.000      0.070
 C10  C9 #16     O4     1    1    6    0     110.364      2.231      0.023      0.022      0.173
 O4   C9 #16     C10    6    1    1    0     110.364      2.231      0.025      0.059      0.417
 C10  C9 #16     H9     1    1    5    0     114.746      4.197      0.023      0.055      0.227
 H9   C9 #16     C10    5    1    1    0     114.746      4.197      0.001      0.001      0.070
 O4   C9 #16     H9     6    1    5    0     107.218     -1.359      0.025     -0.037      0.436
 H9   C9 #16     O4     5    1    6    0     107.218     -1.359      0.001      0.000      0.013
 C9   C10 #17    C11    1    1    1    0     113.918      4.310      0.023      0.052      0.206
 C11  C10 #17    C9     1    1    1    0     113.918      4.310      0.024      0.052      0.206
 C9   C10 #17    O5     1    1    6    0     107.400     -0.733      0.023     -0.007      0.173
 O5   C10 #17    C9     6    1    1    0     107.400     -0.733      0.028     -0.022      0.417
 C9   C10 #17    H10    1    1    5    0     111.076      0.527      0.023      0.007      0.227
 H10  C10 #17    C9     5    1    1    0     111.076      0.527      0.003      0.000      0.070
 C11  C10 #17    O5     1    1    6    0     108.536      0.403      0.024      0.004      0.173
 O5   C10 #17    C11    6    1    1    0     108.536      0.403      0.028      0.012      0.417
 C11  C10 #17    H10    1    1    5    0     108.742     -1.807      0.024     -0.024      0.227
 H10  C10 #17    C11    5    1    1    0     108.742     -1.807      0.003     -0.001      0.070
 O5   C10 #17    H10    6    1    5    0     106.902     -1.675      0.028     -0.052      0.436
 H10  C10 #17    O5     5    1    6    0     106.902     -1.675      0.003      0.000      0.013
 C10  C11 #18    O6     1    1    6    0     112.131      3.998      0.024      0.041      0.173
 O6   C11 #18    C10    6    1    1    0     112.131      3.998      0.005      0.023      0.417
 C10  C11 #18    H11    1    1    5    0     110.557      0.008      0.024      0.000      0.227
 H11  C11 #18    C10    5    1    1    0     110.557      0.008      0.002      0.000      0.070
 C10  C11 #18    H12    1    1    5    0     110.340     -0.209      0.024     -0.003      0.227
 H12  C11 #18    C10    5    1    1    0     110.340     -0.209      0.001      0.000      0.070
 O6   C11 #18    H11    6    1    5    0     107.487     -1.090      0.005     -0.006      0.436
 H11  C11 #18    O6     5    1    6    0     107.487     -1.090      0.002      0.000      0.013
 O6   C11 #18    H12    6    1    5    0     107.709     -0.868      0.005     -0.005      0.436
 H12  C11 #18    O6     5    1    6    0     107.709     -0.868      0.001      0.000      0.013
 H11  C11 #18    H12    5    1    5    0     108.480     -0.356      0.002      0.000      0.115
 H12  C11 #18    H11    5    1    5    0     108.480     -0.356      0.001      0.000      0.115
 C8   O3 #19     H13    1    6   21    0     105.152     -1.351      0.009     -0.008      0.256
 H13  O3 #19     C8    21    6    1    0     105.152     -1.351      0.008     -0.004      0.143
 C9   O4 #20     H14    1    6   21    0     107.414      0.911      0.025      0.015      0.256
 H14  O4 #20     C9    21    6    1    0     107.414      0.911      0.002      0.001      0.143
 C7   O5 #21     C10    1    6    1    0     108.123      1.197      0.023      0.021      0.309
 C10  O5 #21     C7     1    6    1    0     108.123      1.197      0.028      0.026      0.309
 C11  O6 #22     H15    1    6   21    0     105.535     -0.968      0.005     -0.003      0.256
 H15  O6 #22     C11   21    6    1    0     105.535     -0.968      0.014     -0.005      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.1085


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H1 #23         3 10  3 28        -3.778      -0.009     -0.030
 C1   N1   H1   C4 #6          3 10 28  3         3.645      -0.009     -0.030
 C4   N1   H1   C1 #2          3 10 28  3        -3.504      -0.008     -0.030
 N1   C1   N2   N5 #10        10  3  9 40        -0.285       0.000      0.130
 N1   C1   N5   N2 #3         10  3 40  9         0.267       0.000      0.130
 N2   C1   N5   N1 #1          9  3 40 10        -0.275       0.000      0.130
 N2   C2   C3   N4 #9          9  2  2 10        -1.188       0.001      0.020
 N2   C2   N4   C3 #5          9  2 10  2         1.175       0.001      0.020
 C3   C2   N4   N2 #3          2  2 10  9        -1.007       0.000      0.020
 C2   C3   C4   N3 #7          2  2  3 10        -0.978       0.000      0.020
 C2   C3   N3   C4 #6          2  2 10  3         0.918       0.000      0.020
 C4   C3   N3   C2 #4          3  2 10  2        -1.141       0.001      0.020
 N1   C4   C3   O1 #11        10  3  2  7         0.128       0.000      0.116
 N1   C4   O1   C3 #5         10  3  7  2        -0.141       0.000      0.116
 C3   C4   O1   N1 #1          2  3  7 10         0.143       0.000      0.116
 C3   N3   C5   C6 #12         2 10  3  1         1.635      -0.001     -0.020
 C3   N3   C6   C5 #8          2 10  1  3        -1.935      -0.002     -0.020
 C5   N3   C6   C3 #5          3 10  1  2         1.918      -0.002     -0.020
 N3   C5   N4   O2 #13        10  3 10  7         0.070       0.000      0.113
 N3   C5   O2   N4 #9         10  3  7 10        -0.085       0.000      0.113
 N4   C5   O2   N3 #7         10  3  7 10         0.085       0.000      0.113
 C2   N4   C5   C7 #14         2 10  3  1        -3.910      -0.007     -0.020
 C2   N4   C7   C5 #8          2 10  1  3         4.697      -0.010     -0.020
 C5   N4   C7   C2 #4          3 10  1  2        -4.415      -0.009     -0.020
 C1   N5   H2   H3 #25         3 40 28 28       -41.565      -0.265     -0.007
 C1   N5   H3   H2 #24         3 40 28 28        43.329      -0.288     -0.007
 H2   N5   H3   C1 #2         28 40 28  3       -41.278      -0.261     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8663


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       10   3   9   2     0       0.366     0.001   0.000  16.000   0.000
 N1   C1 #2      N5 #10     H2       10   3  40  28     0    -166.684     0.207   0.000   3.900   0.000
 N1   C1 #2      N5 #10     H3       10   3  40  28     0     -34.768     1.268   0.000   3.900   0.000
 N1   C4 #6      C3 #5      C2       10   3   2   2     1       1.604     0.476   0.095   1.583   0.380
 N1   C4 #6      C3 #5      N3       10   3   2  10     1    -177.099     0.006   0.000   2.500   0.000
 C1   N1 #1      C4 #6      C3        3  10   3   2     2      -1.892     0.007   0.000   6.000   0.000
 C1   N1 #1      C4 #6      O1        3  10   3   7     0     178.261    -0.001   0.776  -0.585  -0.145
 C1   N2 #3      C2 #4      C3        3   9   2   2     1      -0.592     0.000   0.000   1.800   0.000
 C1   N2 #3      C2 #4      N4        3   9   2  10     1     177.949     0.002   0.000   1.800   0.000
 N2   C1 #2      N1 #1      C4        9   3  10   3     0       0.973     0.002   0.000   6.000   0.000
 N2   C1 #2      N1 #1      H1        9   3  10  28     0     176.597     0.021   0.000   6.000   0.000
 N2   C1 #2      N5 #10     H2        9   3  40  28     0      13.008     1.328   1.496   4.369  -0.417
 N2   C1 #2      N5 #10     H3        9   3  40  28     0     144.924     1.315   1.496   4.369  -0.417
 N2   C2 #4      C3 #5      C4        9   2   2   3     0      -0.450     0.001   0.000  12.000   0.000
 N2   C2 #4      C3 #5      N3        9   2   2  10     0     178.506     0.008   0.000  12.000   0.000
 N2   C2 #4      N4 #9      C5        9   2  10   3     2    -177.736     0.009   0.000   6.000   0.000
 N2   C2 #4      N4 #9      C7        9   2  10   1     2      -2.698     0.013   0.000   6.000   0.000
 C2   N2 #3      C1 #2      N5        2   9   3  40     0    -179.305     0.002   0.000  16.000   0.000
 C2   C3 #5      C4 #6      O1        2   2   3   7     1    -178.551     0.001   0.362   1.978   0.000
 C2   C3 #5      N3 #7      C5        2   2  10   3     0      -0.633     0.001   0.000   6.000   0.000
 C2   C3 #5      N3 #7      C6        2   2  10   1     0    -178.601     0.004   0.000   6.000   0.000
 C2   N4 #9      C5 #8      N3        2  10   3  10     0      -1.368     0.003   0.000   6.000   0.000
 C2   N4 #9      C5 #8      O2        2  10   3   7     0     178.543     0.004   0.000   6.000   0.000
 C2   N4 #9      C7 #14     C8        2  10   1   1     0     -64.521     0.004   0.000   0.000   0.300
 C2   N4 #9      C7 #14     O5        2  10   1   6     0      55.419     0.004   0.000   0.000   0.300
 C2   N4 #9      C7 #14     H7        2  10   1   5     0     172.475     0.011   0.000   0.000   0.300
 C3   C2 #4      N4 #9      C5        2   2  10   3     0       1.028     0.002   0.000   6.000   0.000
 C3   C2 #4      N4 #9      C7        2   2  10   1     0     176.066     0.028   0.000   6.000   0.000
 C3   C4 #6      N1 #1      H1        2   3  10  28     2    -177.686     0.012  -0.287   7.142   0.120
 C3   N3 #7      C5 #8      N4        2  10   3  10     0       1.207     0.003   0.000   6.000   0.000
 C3   N3 #7      C5 #8      O2        2  10   3   7     0    -178.705     0.003   0.000   6.000   0.000
 C3   N3 #7      C6 #12     H4        2  10   1   5     0      60.396     0.000   0.000   0.000   0.300
 C3   N3 #7      C6 #12     H5        2  10   1   5     0    -179.808     0.000   0.000   0.000   0.300
 C3   N3 #7      C6 #12     H6        2  10   1   5     0     -59.899     0.000   0.000   0.000   0.300
 C4   N1 #1      C1 #2      N5        3  10   3  40     0    -179.347     0.001   0.000   6.000   0.000
 C4   C3 #5      C2 #4      N4        3   2   2  10     0    -179.200     0.002   0.000  12.000   0.000
 C4   C3 #5      N3 #7      C5        3   2  10   3     2     178.149     0.006   0.000   6.000   0.000
 C4   C3 #5      N3 #7      C6        3   2  10   1     2       0.181     0.000   0.000   6.000   0.000
 N3   C3 #5      C2 #4      N4       10   2   2  10     0      -0.244     0.000   0.000  12.000   0.000
 N3   C3 #5      C4 #6      O1       10   2   3   7     1       2.747     0.006   0.000   2.500   0.000
 N3   C5 #8      N4 #9      C7       10   3  10   1     0    -176.703     0.020   0.000   6.000   0.000
 C5   N3 #7      C6 #12     H4        3  10   1   5     0    -117.220     0.529  -2.099   1.363   0.021
 C5   N3 #7      C6 #12     H5        3  10   1   5     0       2.576    -2.074  -2.099   1.363   0.021
 C5   N3 #7      C6 #12     H6        3  10   1   5     0     122.485     0.505  -2.099   1.363   0.021
 C5   N4 #9      C7 #14     C8        3  10   1   1     0     109.875     1.158  -1.027   0.694   0.948
 C5   N4 #9      C7 #14     O5        3  10   1   6     0    -130.185     0.931   0.000   0.000   1.000
 C5   N4 #9      C7 #14     H7        3  10   1   5     0     -13.129    -1.983  -2.099   1.363   0.021
 N4   C5 #8      N3 #7      C6       10   3  10   1     0     179.193     0.001   0.000   6.000   0.000
 N4   C7 #14     C8 #15     C9       10   1   1   1     0     157.044     0.096   0.000   0.000   0.300
 N4   C7 #14     C8 #15     O3       10   1   1   6     0     -83.376     0.099   0.000   0.000   0.300
 N4   C7 #14     C8 #15     H8       10   1   1   5     0      39.583     0.111   0.000   0.000   0.427
 N4   C7 #14     O5 #21     C10      10   1   6   1     0    -146.698     0.117   0.000   0.000   0.200
 N5   C1 #2      N1 #1      H1       40   3  10  28     0      -3.722     0.025   0.000   6.000   0.000
 O1   C4 #6      N1 #1      H1        7   3  10  28     0       2.467     0.991   1.435   4.975  -0.454
 C6   N3 #7      C5 #8      O2        1  10   3   7     0      -0.719    -0.465  -0.319   6.294  -0.147
 O2   C5 #8      N4 #9      C7        7   3  10   1     0       3.208    -0.445  -0.319   6.294  -0.147
 C7   C8 #15     C9 #16     C10       1   1   1   1     5     -34.117     0.402   0.144  -0.547   1.126
 C7   C8 #15     C9 #16     O4        1   1   1   6     0      82.677     1.490  -0.688   1.757   0.477
 C7   C8 #15     C9 #16     H9        1   1   1   5     0    -159.021     0.012   0.639  -0.630   0.264
 C7   C8 #15     O3 #19     H13       1   1   6  21     0     -76.030     0.294   0.000   0.270   0.237
 C7   O5 #21     C10 #17    C9        1   6   1   1     5      -0.364    -0.596   0.000   0.243  -0.596
 C7   O5 #21     C10 #17    C11       1   6   1   1     0     123.222     1.124  -0.681   0.755   0.755
 C7   O5 #21     C10 #17    H10       1   6   1   5     0    -119.644     0.955   0.571   0.319   0.570
 C8   C7 #14     O5 #21     C10       1   1   6   1     5     -22.180    -0.382   0.000   0.243  -0.596
 C8   C9 #16     C10 #17    C11       1   1   1   1     0     -97.601     0.944   0.103   0.681   0.332
 C8   C9 #16     C10 #17    O5        1   1   1   6     5      22.626     0.037   0.000   0.000   0.054
 C8   C9 #16     C10 #17    H10       1   1   1   5     0     139.196     0.011   0.639  -0.630   0.264
 C8   C9 #16     O4 #20     H14       1   1   6  21     0     177.116     0.002   0.000   0.270   0.237
 C9   C8 #15     C7 #14     O5        1   1   1   6     5      35.330     0.020   0.000   0.000   0.054
 C9   C8 #15     C7 #14     H7        1   1   1   5     0     -80.814    -0.173   0.639  -0.630   0.264
 C9   C8 #15     O3 #19     H13       1   1   6  21     0      37.332     0.173   0.000   0.270   0.237
 C9   C10 #17    C11 #18    O6        1   1   1   6     0      53.671     0.606  -0.688   1.757   0.477
 C9   C10 #17    C11 #18    H11       1   1   1   5     0     173.602     0.002   0.639  -0.630   0.264
 C9   C10 #17    C11 #18    H12       1   1   1   5     0     -66.394    -0.074   0.639  -0.630   0.264
 C10  C9 #16     C8 #15     O3        1   1   1   6     0    -155.445     0.444  -0.688   1.757   0.477
 C10  C9 #16     C8 #15     H8        1   1   1   5     0      84.329    -0.179   0.639  -0.630   0.264
 C10  C9 #16     O4 #20     H14       1   1   6  21     0     -70.692     0.259   0.000   0.270   0.237
 C10  C11 #18    O6 #22     H15       1   1   6  21     0      58.104     0.195   0.000   0.270   0.237
 C10  O5 #21     C7 #14     H7        1   6   1   5     0      95.650     0.941   0.571   0.319   0.570
 C11  C10 #17    C9 #16     O4        1   1   1   6     0     147.638     0.718  -0.688   1.757   0.477
 C11  C10 #17    C9 #16     H9        1   1   1   5     0      26.389     0.638   0.639  -0.630   0.264
 O3   C8 #15     C7 #14     O5        6   1   1   6     0     154.910     0.629   0.408   1.397   0.961
 O3   C8 #15     C7 #14     H7        6   1   1   5     0      38.765    -0.084  -0.654   1.072   0.279
 O3   C8 #15     C9 #16     O4        6   1   1   6     0     -38.651     1.178   0.408   1.397   0.961
 O3   C8 #15     C9 #16     H9        6   1   1   5     0      79.651     0.719  -0.654   1.072   0.279
 O4   C9 #16     C8 #15     H8        6   1   1   5     0    -158.877     0.194  -0.654   1.072   0.279
 O4   C9 #16     C10 #17    O5        6   1   1   6     0     -92.135     2.126   0.408   1.397   0.961
 O4   C9 #16     C10 #17    H10       6   1   1   5     0      24.435    -0.262  -0.654   1.072   0.279
 O5   C7 #14     C8 #15     H8        6   1   1   5     0     -82.131     0.764  -0.654   1.072   0.279
 O5   C10 #17    C9 #16     H9        6   1   1   5     0     146.616     0.435  -0.654   1.072   0.279
 O5   C10 #17    C11 #18    O6        6   1   1   6     0     -65.915     1.474   0.408   1.397   0.961
 O5   C10 #17    C11 #18    H11       6   1   1   5     0      54.016     0.190  -0.654   1.072   0.279
 O5   C10 #17    C11 #18    H12       6   1   1   5     0     174.020     0.017  -0.654   1.072   0.279
 O6   C11 #18    C10 #17    H10       6   1   1   5     0     178.135     0.002  -0.654   1.072   0.279
 H7   C7 #14     C8 #15     H8        5   1   1   5     0     161.724    -0.063   0.284  -1.386   0.314
 H8   C8 #15     C9 #16     H9        5   1   1   5     0     -40.575    -0.262   0.284  -1.386   0.314
 H8   C8 #15     O3 #19     H13       5   1   6  21     0     158.975     0.079   0.596  -0.276   0.346
 H9   C9 #16     C10 #17    H10       5   1   1   5     0     -96.814    -1.030   0.284  -1.386   0.314
 H9   C9 #16     O4 #20     H14       5   1   6  21     0      54.932     0.290   0.596  -0.276   0.346
 H10  C10 #17    C11 #18    H11       5   1   1   5     0     -61.934    -0.870   0.284  -1.386   0.314
 H10  C10 #17    C11 #18    H12       5   1   1   5     0      58.070    -0.780   0.284  -1.386   0.314
 H11  C11 #18    O6 #22     H15       5   1   6  21     0     -63.601     0.212   0.596  -0.276   0.346
 H12  C11 #18    O6 #22     H15       5   1   6  21     0     179.689     0.000   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    17.2000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -127.273    22.996    64.638   -41.642  -155.542     5.273

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.637    5.005    7.172   -2.167  -12.717  4.055  0.068 
 C3 #5      C1 #2       2.712    4.157    6.061   -1.904    6.231  4.095  0.067 
 C4 #6      N2 #3       2.846    1.477    2.521   -1.044  -32.872  3.892  0.069 
 N3 #7      N1 #1       3.699   -0.064    0.136   -0.200   15.269  3.890  0.072 
 N3 #7      C1 #2       4.054   -0.067    0.048   -0.115  -21.253  3.938  0.070 
 N3 #7      N2 #3       3.541   -0.045    0.200   -0.245   20.206  3.841  0.072 
 C5 #8      N1 #1       4.543   -0.044    0.011   -0.055  -24.447  3.938  0.070 
 C5 #8      C1 #2       4.488   -0.048    0.014   -0.062   28.272  3.984  0.068 
 C5 #8      N2 #3       3.588   -0.043    0.192   -0.235  -29.335  3.892  0.069 
 C5 #8      C4 #6       3.690   -0.046    0.177   -0.223   28.283  3.984  0.068 
 N4 #9      N1 #1       4.001   -0.070    0.050   -0.120   18.842  3.890  0.072 
 N4 #9      C1 #2       3.554   -0.021    0.251   -0.272  -18.152  3.938  0.070 
 N4 #9      C4 #6       3.573   -0.028    0.235   -0.263  -19.851  3.938  0.070 
 N5 #10     C2 #4       3.511    0.054    0.401   -0.347  -16.646  4.055  0.068 
 N5 #10     C3 #5       4.066   -0.068    0.066   -0.133   -8.462  4.055  0.068 
 N5 #10     C4 #6       3.616   -0.040    0.203   -0.243  -35.544  3.938  0.070 
 O1 #11     C1 #2       3.542   -0.052    0.147   -0.199  -22.129  3.776  0.066 
 O1 #11     N2 #3       4.070   -0.053    0.018   -0.071   28.529  3.655  0.072 
 O1 #11     C2 #4       3.541   -0.021    0.213   -0.234  -11.068  3.916  0.061 
 O1 #11     N3 #7       3.047    0.263    0.772   -0.508   21.502  3.717  0.070 
 C6 #12     N1 #1       4.515   -0.044    0.011   -0.055  -10.696  3.914  0.070 
 C6 #12     C2 #4       3.609    0.007    0.301   -0.294    5.720  4.075  0.067 
 C6 #12     C4 #6       3.183    0.373    0.934   -0.561   14.233  3.961  0.068 
 C6 #12     N4 #9       3.642   -0.051    0.173   -0.224   -9.497  3.914  0.070 
 C6 #12     O1 #11      3.084    0.231    0.703   -0.472  -18.128  3.747  0.067 
 O2 #13     C2 #4       3.453    0.013    0.289   -0.276  -11.346  3.916  0.061 
 O2 #13     C3 #5       3.432    0.024    0.311   -0.287   -5.031  3.916  0.061 
 O2 #13     C6 #12      2.999    0.393    0.958   -0.565  -13.974  3.747  0.067 
 C7 #14     C1 #2       4.334   -0.054    0.021   -0.075   24.608  3.961  0.068 
 C7 #14     N2 #3       3.048    0.527    1.177   -0.649  -28.963  3.867  0.069 
 C7 #14     C3 #5       3.593    0.015    0.317   -0.302    4.894  4.075  0.067 
 C7 #14     N3 #7       3.628   -0.048    0.182   -0.229  -18.428  3.914  0.070 
 C7 #14     O2 #13      2.958    0.492    1.109   -0.616  -27.374  3.747  0.067 
 C8 #15     C1 #2       4.565   -0.043    0.011   -0.053   11.282  3.961  0.068 
 C8 #15     N2 #3       3.362    0.045    0.390   -0.345  -16.924  3.867  0.069 
 C8 #15     C2 #4       3.212    0.507    1.130   -0.623    5.987  4.075  0.067 
 C8 #15     C3 #5       4.331   -0.059    0.030   -0.089    2.619  4.075  0.067 
 C8 #15     N3 #7       4.529   -0.043    0.010   -0.054   -9.526  3.914  0.070 
 C8 #15     C5 #8       3.545   -0.009    0.270   -0.280   13.386  3.961  0.068 
 C8 #15     O2 #13      3.970   -0.060    0.031   -0.091  -13.184  3.747  0.067 
 C9 #16     N2 #3       4.213   -0.056    0.023   -0.079  -13.546  3.867  0.069 
 C9 #16     C2 #4       4.348   -0.058    0.029   -0.087    5.920  4.075  0.067 
 C9 #16     N4 #9       3.654   -0.053    0.166   -0.219   -8.831  3.914  0.070 
 C10 #17    N2 #3       3.805   -0.069    0.085   -0.154  -14.977  3.867  0.069 
 C10 #17    C2 #4       4.080   -0.066    0.065   -0.132    6.303  4.075  0.067 
 C10 #17    N4 #9       3.532   -0.021    0.252   -0.273   -9.134  3.914  0.070 
 C11 #18    C1 #2       4.538   -0.044    0.011   -0.055   11.348  3.961  0.068 
 C11 #18    N2 #3       3.612   -0.053    0.164   -0.216  -15.769  3.867  0.069 
 C11 #18    C2 #4       4.366   -0.057    0.027   -0.085    5.896  4.075  0.067 
 C11 #18    N4 #9       4.291   -0.055    0.021   -0.076  -10.048  3.914  0.070 
 C11 #18    C7 #14      3.440    0.033    0.360   -0.327   11.592  3.938  0.068 
 C11 #18    C8 #15      3.313    0.141    0.558   -0.417    5.806  3.938  0.068 
 O3 #19     C2 #4       4.072   -0.060    0.040   -0.100  -15.339  3.936  0.063 
 O3 #19     C5 #8       3.796   -0.067    0.068   -0.135  -40.509  3.799  0.067 
 O3 #19     N4 #9       3.216    0.077    0.458   -0.382   24.328  3.742  0.071 
 O3 #19     O2 #13      3.910   -0.057    0.020   -0.077   32.500  3.526  0.076 
 O3 #19     C10 #17     3.652   -0.065    0.102   -0.167  -12.809  3.771  0.068 
 O4 #20     N4 #9       4.344   -0.043    0.010   -0.053   24.107  3.742  0.071 
 O4 #20     C7 #14      2.944    0.600    1.277   -0.677  -32.815  3.771  0.068 
 O4 #20     C11 #18     3.746   -0.068    0.074   -0.142  -12.491  3.771  0.068 
 O4 #20     O3 #19      2.634    1.402    2.469   -1.067   42.899  3.558  0.076 
 O5 #21     C1 #2       4.319   -0.045    0.013   -0.058  -23.836  3.799  0.067 
 O5 #21     N2 #3       3.071    0.188    0.660   -0.472   36.999  3.682  0.073 
 O5 #21     C2 #4       3.003    0.772    1.495   -0.723  -12.790  3.936  0.063 
 O5 #21     C3 #5       4.204   -0.055    0.027   -0.081   -5.395  3.936  0.063 
 O5 #21     C5 #8       3.550   -0.051    0.158   -0.209  -26.731  3.799  0.067 
 O5 #21     O2 #13      4.072   -0.048    0.012   -0.059   25.716  3.526  0.076 
 O5 #21     O3 #19      3.640   -0.074    0.057   -0.131   25.700  3.558  0.076 
 O5 #21     O4 #20      3.155    0.005    0.339   -0.334   29.590  3.558  0.076 
 O6 #22     C1 #2       3.467   -0.033    0.211   -0.244  -35.954  3.799  0.067 
 O6 #22     N2 #3       2.723    1.354    2.378   -1.023   50.565  3.682  0.073 
 O6 #22     C2 #4       3.748   -0.056    0.116   -0.172  -16.646  3.936  0.063 
 O6 #22     N4 #9       4.032   -0.060    0.027   -0.087   25.948  3.742  0.071 
 O6 #22     N5 #10      3.362   -0.016    0.270   -0.286   56.258  3.742  0.071 
 O6 #22     C7 #14      3.532   -0.053    0.155   -0.208  -36.569  3.771  0.068 
 O6 #22     C8 #15      3.158    0.159    0.589   -0.430  -19.709  3.771  0.068 
 O6 #22     C9 #16      2.956    0.562    1.221   -0.659  -15.774  3.771  0.068 
 O6 #22     O5 #21      2.921    0.280    0.829   -0.550   31.923  3.558  0.076 
 H1 #23     C2 #4       3.643   -0.027    0.013   -0.040    9.315  3.403  0.031 
 H1 #23     C3 #5       3.282   -0.030    0.050   -0.079    3.413  3.403  0.031 
 H1 #23     N5 #10      2.514   -0.017    0.027   -0.043  -30.550  2.602  0.017 
 H1 #23     O1 #11      2.489   -0.019    0.015   -0.034  -20.684  2.443  0.019 
 H2 #24     N2 #3       2.415   -0.015    0.037   -0.052  -25.098  2.561  0.018 
 H2 #24     O6 #22      2.547   -0.018    0.013   -0.031  -34.786  2.469  0.019 
 H3 #25     N1 #1       2.532   -0.017    0.024   -0.041  -18.904  2.602  0.017 
 H3 #25     H1 #23      2.376   -0.009    0.071   -0.080   20.257  2.614  0.022 
 H4 #26     C2 #4       3.996   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H4 #26     C3 #5       2.822    0.424    0.757   -0.333    0.000  3.793  0.025 
 H4 #26     C4 #6       3.186    0.010    0.140   -0.129    0.000  3.633  0.027 
 H4 #26     C5 #8       3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H4 #26     O1 #11      2.888    0.009    0.175   -0.166    0.000  3.280  0.036 
 H5 #27     C3 #5       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H5 #27     C5 #8       2.644    0.624    1.052   -0.429    0.000  3.633  0.027 
 H5 #27     O2 #13      2.625    0.214    0.521   -0.307    0.000  3.280  0.036 
 H6 #28     C2 #4       4.009   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H6 #28     C3 #5       2.820    0.428    0.763   -0.335    0.000  3.793  0.025 
 H6 #28     C4 #6       3.178    0.012    0.143   -0.131    0.000  3.633  0.027 
 H6 #28     C5 #8       3.246   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H6 #28     O1 #11      2.845    0.026    0.209   -0.182    0.000  3.280  0.036 
 H7 #29     C2 #4       3.375    0.000    0.105   -0.105    0.000  3.793  0.025 
 H7 #29     C5 #8       2.570    0.865    1.379   -0.514    0.000  3.633  0.027 
 H7 #29     O2 #13      2.537    0.368    0.750   -0.383    0.000  3.280  0.036 
 H7 #29     C9 #16      2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H7 #29     C10 #17     2.862    0.185    0.433   -0.248    0.000  3.599  0.028 
 H7 #29     O3 #19      2.618    0.272    0.605   -0.333    0.000  3.325  0.035 
 H7 #29     O4 #20      2.782    0.084    0.309   -0.225    0.000  3.325  0.035 
 H8 #30     C1 #2       3.798   -0.026    0.016   -0.041    0.000  3.633  0.027 
 H8 #30     N2 #3       2.740    0.251    0.550   -0.299    0.000  3.489  0.031 
 H8 #30     C2 #4       2.892    0.306    0.591   -0.285    0.000  3.793  0.025 
 H8 #30     C3 #5       4.022   -0.022    0.012   -0.033    0.000  3.793  0.025 
 H8 #30     C5 #8       3.822   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H8 #30     N4 #9       2.667    0.475    0.863   -0.388    0.000  3.563  0.030 
 H8 #30     C10 #17     2.841    0.208    0.468   -0.260    0.000  3.599  0.028 
 H8 #30     C11 #18     3.258   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H8 #30     O4 #20      3.322   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H8 #30     O5 #21      2.845    0.044    0.239   -0.195    0.000  3.325  0.035 
 H8 #30     O6 #22      2.637    0.242    0.560   -0.318    0.000  3.325  0.035 
 H8 #30     H7 #29      3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #31     C7 #14      3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H9 #31     C11 #18     2.696    0.445    0.809   -0.365    0.000  3.599  0.028 
 H9 #31     O3 #19      2.903    0.018    0.189   -0.171    0.000  3.325  0.035 
 H9 #31     O5 #21      3.323   -0.035    0.035   -0.071    0.000  3.325  0.035 
 H9 #31     O6 #22      2.909    0.016    0.184   -0.169    0.000  3.325  0.035 
 H9 #31     H8 #30      2.440    0.078    0.232   -0.155    0.000  2.970  0.022 
 H10 #32    C7 #14      3.048    0.049    0.214   -0.165    0.000  3.599  0.028 
 H10 #32    C8 #15      3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H10 #32    O4 #20      2.500    0.532    0.979   -0.448    0.000  3.325  0.035 
 H10 #32    O6 #22      3.377   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H10 #32    H9 #31      2.820   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H11 #33    N2 #3       3.754   -0.026    0.012   -0.039    0.000  3.489  0.031 
 H11 #33    C9 #16      3.507   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H11 #33    O5 #21      2.631    0.251    0.574   -0.322    0.000  3.325  0.035 
 H11 #33    H10 #32     2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H12 #34    C9 #16      2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H12 #34    O5 #21      3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H12 #34    H9 #31      2.646   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H12 #34    H10 #32     2.476    0.057    0.197   -0.141    0.000  2.970  0.022 
 H13 #35    C7 #14      2.746    0.076    0.284   -0.208   20.672  3.276  0.033 
 H13 #35    C9 #16      2.406    0.672    1.159   -0.487   11.358  3.276  0.033 
 H13 #35    O4 #20      2.043    0.058    0.188   -0.129  -43.160  2.469  0.019 
 H13 #35    H7 #29      2.537   -0.009    0.070   -0.079    0.000  2.792  0.021 
 H13 #35    H8 #30      2.811   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H13 #35    H9 #31      2.949   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H14 #36    C8 #15      3.235   -0.033    0.039   -0.072    8.492  3.276  0.033 
 H14 #36    C10 #17     2.680    0.129    0.373   -0.243   10.216  3.276  0.033 
 H14 #36    H9 #31      2.253    0.107    0.277   -0.170    0.000  2.792  0.021 
 H14 #36    H10 #32     2.423    0.015    0.121   -0.106    0.000  2.792  0.021 
 H15 #37    C1 #2       2.643    0.190    0.466   -0.276   27.621  3.299  0.033 
 H15 #37    N2 #3       1.774    0.697    1.074   -0.377  -45.215  2.561  0.018 
 H15 #37    C2 #4       2.811    0.101    0.317   -0.217   12.998  3.403  0.031 
 H15 #37    C7 #14      3.020   -0.021    0.092   -0.112   25.099  3.276  0.033 
 H15 #37    C8 #15      2.959   -0.011    0.118   -0.128   12.360  3.276  0.033 
 H15 #37    C9 #16      3.161   -0.031    0.052   -0.084   11.583  3.276  0.033 
 H15 #37    C10 #17     2.573    0.266    0.583   -0.317   10.635  3.276  0.033 
 H15 #37    O5 #21      2.509   -0.019    0.015   -0.034  -29.069  2.469  0.019 
 H15 #37    H2 #24      2.256    0.020    0.132   -0.113   23.041  2.614  0.022 
 H15 #37    H8 #30      2.409    0.019    0.130   -0.110    0.000  2.792  0.021 
 H15 #37    H11 #33     2.276    0.089    0.249   -0.160    0.000  2.792  0.021 
 H15 #37    H12 #34     2.838   -0.021    0.017   -0.038    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAWMAV

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    N1 #2         8    C1 #3        20    C2 #4        20
 H1 #5         5    H2 #6         5    H3 #7         5    H4 #8        23
 H5 #9        21    C2G #10      20    H2G #11       5    H3G #12       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     N1 #2       NR     C1 #3       CR4R   C2 #4       CR4R
 H1 #5       HC     H2 #6       HC     H3 #7       HC     H4 #8       HNR 
 H5 #9       HOR    C2G #10     CR4R   H2G #11     HC     H3G #12     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.658    N1 #2     -0.779    C1 #3      0.258    C2 #4      0.210
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H4 #8      0.360
 H5 #9      0.400    C2G #10    0.210    H2G #11    0.000    H3G #12    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H5 #9      0.000    C2G #10    0.000    H2G #11    0.000    H3G #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.08004
 
 Bond Stretching          0.57695
 Angle Bending            1.56002
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.40396
 Bond Torsion
     Rotatable Bonds      0.06270
     Ring Bonds           5.23242
     Total Torsion        5.29513
 Nonbonded
     vdW Repulsion        6.80566
     vdW Attraction      -4.32475
     Net vdW              2.48091
 Electrostatic           23.57099
 
     RMS gradient =  3.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #3          6   20     0      1.444    1.433    0.011     0.052     5.623
 O1 #1      H5 #9          6   21     0      0.972    0.972    0.000     0.000     7.794
 N1 #2      C2 #4          8   20     0      1.476    1.456    0.020     0.146     5.107
 N1 #2      H4 #8          8   23     0      1.019    1.019    0.000     0.000     6.490
 N1 #2      C2G #10        8   20     0      1.476    1.456    0.020     0.146     5.107
 C1 #3      C2 #4         20   20     0      1.547    1.526    0.021     0.109     3.663
 C1 #3      H1 #5         20    5     0      1.097    1.093    0.004     0.007     4.852
 C1 #3      C2G #10       20   20     0      1.547    1.526    0.021     0.109     3.663
 C2 #4      H2 #6         20    5     0      1.096    1.093    0.003     0.004     4.852
 C2 #4      H3 #7         20    5     0      1.093    1.093    0.000     0.000     4.852
 C2G #10    H2G #11       20    5     0      1.096    1.093    0.003     0.004     4.852
 C2G #10    H3G #12       20    5     0      1.093    1.093    0.000     0.000     4.852

      TOTAL BOND STRAIN ENERGY =     0.5770


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H5    20    6   21    0     105.345    104.587      0.758      0.012      0.944
 C2   N1 #2      H4    20    8   23    0     115.205    113.359      1.846      0.050      0.684
 C2   N1 #2      C2G   20    8   20    4      89.659     90.370     -0.711      0.012      1.103
 H4   N1 #2      C2G   23    8   20    0     115.206    113.359      1.847      0.050      0.684
 O1   C1 #3      C2     6   20   20    0     117.196    116.117      1.079      0.028      1.109
 O1   C1 #3      H1     6   20    5    0     110.224    111.352     -1.128      0.023      0.818
 O1   C1 #3      C2G    6   20   20    0     117.196    116.117      1.079      0.028      1.109
 C2   C1 #3      H1    20   20    5    0     112.817    113.940     -1.123      0.016      0.564
 C2   C1 #3      C2G   20   20   20    4      84.585     90.294     -5.709      0.854      1.149
 H1   C1 #3      C2G    5   20   20    0     112.817    113.940     -1.123      0.016      0.564
 N1   C2 #4      C1     8   20   20    4      88.784     91.244     -2.460      0.201      1.486
 N1   C2 #4      H2     8   20    5    0     113.805    114.011     -0.206      0.001      0.728
 N1   C2 #4      H3     8   20    5    0     114.458    114.011      0.447      0.003      0.728
 C1   C2 #4      H2    20   20    5    0     114.458    113.940      0.518      0.003      0.564
 C1   C2 #4      H3    20   20    5    0     115.432    113.940      1.492      0.027      0.564
 H2   C2 #4      H3     5   20    5    0     108.920    109.107     -0.187      0.000      0.439
 N1   C2G #10    C1     8   20   20    4      88.784     91.244     -2.460      0.201      1.486
 N1   C2G #10    H2G    8   20    5    0     113.805    114.011     -0.206      0.001      0.728
 N1   C2G #10    H3G    8   20    5    0     114.459    114.011      0.448      0.003      0.728
 C1   C2G #10    H2G   20   20    5    0     114.458    113.940      0.518      0.003      0.564
 C1   C2G #10    H3G   20   20    5    0     115.432    113.940      1.492      0.027      0.564
 H2G  C2G #10    H3G    5   20    5    0     108.919    109.107     -0.188      0.000      0.439

     TOTAL ANGLE STRAIN ENERGY =     1.5600


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H5    20    6   21    0     105.345      0.758      0.011      0.007      0.300
 H5   O1 #1      C1    21    6   20    0     105.345      0.758      0.000      0.000      0.100
 C2   N1 #2      H4    20    8   23    0     115.205      1.846      0.020      0.012      0.128
 H4   N1 #2      C2    23    8   20    0     115.205      1.846      0.000      0.000      0.122
 C2   N1 #2      C2G   20    8   20    4      89.659     -0.711      0.020     -0.024      0.653
 C2G  N1 #2      C2    20    8   20    4      89.659     -0.711      0.020     -0.024      0.653
 H4   N1 #2      C2G   23    8   20    0     115.206      1.847      0.000      0.000      0.122
 C2G  N1 #2      H4    20    8   23    0     115.206      1.847      0.020      0.012      0.128
 O1   C1 #3      C2     6   20   20    0     117.196      1.079      0.011      0.009      0.300
 C2   C1 #3      O1    20   20    6    0     117.196      1.079      0.021      0.017      0.300
 O1   C1 #3      H1     6   20    5    0     110.224     -1.128      0.011     -0.010      0.312
 H1   C1 #3      O1     5   20    6    0     110.224     -1.128      0.004     -0.001      0.051
 O1   C1 #3      C2G    6   20   20    0     117.196      1.079      0.011      0.009      0.300
 C2G  C1 #3      O1    20   20    6    0     117.196      1.079      0.021      0.017      0.300
 C2   C1 #3      H1    20   20    5    0     112.817     -1.123      0.021     -0.005      0.079
 H1   C1 #3      C2     5   20   20    0     112.817     -1.123      0.004     -0.001      0.101
 C2   C1 #3      C2G   20   20   20    4      84.585     -5.709      0.021     -0.084      0.283
 C2G  C1 #3      C2    20   20   20    4      84.585     -5.709      0.021     -0.084      0.283
 H1   C1 #3      C2G    5   20   20    0     112.817     -1.123      0.004     -0.001      0.101
 C2G  C1 #3      H1    20   20    5    0     112.817     -1.123      0.021     -0.005      0.079
 N1   C2 #4      C1     8   20   20    4      88.784     -2.460      0.020     -0.088      0.701
 C1   C2 #4      N1    20   20    8    4      88.784     -2.460      0.021     -0.047      0.369
 N1   C2 #4      H2     8   20    5    0     113.805     -0.206      0.020     -0.002      0.226
 H2   C2 #4      N1     5   20    8    0     113.805     -0.206      0.003      0.000      0.072
 N1   C2 #4      H3     8   20    5    0     114.458      0.447      0.020      0.005      0.226
 H3   C2 #4      N1     5   20    8    0     114.458      0.447      0.000      0.000      0.072
 C1   C2 #4      H2    20   20    5    0     114.458      0.518      0.021      0.002      0.079
 H2   C2 #4      C1     5   20   20    0     114.458      0.518      0.003      0.000      0.101
 C1   C2 #4      H3    20   20    5    0     115.432      1.492      0.021      0.006      0.079
 H3   C2 #4      C1     5   20   20    0     115.432      1.492      0.000      0.000      0.101
 H2   C2 #4      H3     5   20    5    0     108.920     -0.187      0.003      0.000      0.182
 H3   C2 #4      H2     5   20    5    0     108.920     -0.187      0.000      0.000      0.182
 N1   C2G #10    C1     8   20   20    4      88.784     -2.460      0.020     -0.088      0.701
 C1   C2G #10    N1    20   20    8    4      88.784     -2.460      0.021     -0.047      0.369
 N1   C2G #10    H2G    8   20    5    0     113.805     -0.206      0.020     -0.002      0.226
 H2G  C2G #10    N1     5   20    8    0     113.805     -0.206      0.003      0.000      0.072
 N1   C2G #10    H3G    8   20    5    0     114.459      0.448      0.020      0.005      0.226
 H3G  C2G #10    N1     5   20    8    0     114.459      0.448      0.000      0.000      0.072
 C1   C2G #10    H2G   20   20    5    0     114.458      0.518      0.021      0.002      0.079
 H2G  C2G #10    C1     5   20   20    0     114.458      0.518      0.003      0.000      0.101
 C1   C2G #10    H3G   20   20    5    0     115.432      1.492      0.021      0.006      0.079
 H3G  C2G #10    C1     5   20   20    0     115.432      1.492      0.000      0.000      0.101
 H2G  C2G #10    H3G    5   20    5    0     108.919     -0.188      0.003      0.000      0.182
 H3G  C2G #10    H2G    5   20    5    0     108.919     -0.188      0.000      0.000      0.182

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4040


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   H4   C2G #10       20  8 23 20        62.100       0.000      0.000
 C2   N1   C2G  H4 #8         20  8 20 23       -53.095       0.000      0.000
 H4   N1   C2G  C2 #4         23  8 20 20        62.101       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #3      C2 #4      N1        6  20  20   8     0    -138.806     0.155   0.000   0.000   0.200
 O1   C1 #3      C2 #4      H2        6  20  20   5     0     -23.093    -0.054   0.000   0.000  -0.080
 O1   C1 #3      C2 #4      H3        6  20  20   5     0     104.549    -0.068   0.000   0.000  -0.080
 O1   C1 #3      C2G #10    N1        6  20  20   8     0     138.806     0.155   0.000   0.000   0.200
 O1   C1 #3      C2G #10    H2G       6  20  20   5     0      23.094    -0.054   0.000   0.000  -0.080
 O1   C1 #3      C2G #10    H3G       6  20  20   5     0    -104.548    -0.068   0.000   0.000  -0.080
 N1   C2 #4      C1 #3      H1        8  20  20   5     0      91.563     0.370   0.000   0.127   0.450
 N1   C2 #4      C1 #3      C2G       8  20  20  20     4     -20.938     0.128   0.000  -0.091   0.192
 N1   C2G #10    C1 #3      C2        8  20  20  20     4      20.938     0.128   0.000  -0.091   0.192
 N1   C2G #10    C1 #3      H1        8  20  20   5     0     -91.564     0.370   0.000   0.127   0.450
 C1   C2 #4      N1 #2      H4       20  20   8  23     0     139.782     0.232   0.107   0.253   0.151
 C1   C2 #4      N1 #2      C2G      20  20   8  20     4      21.884     0.128   0.000  -0.097   0.200
 C1   C2G #10    N1 #2      C2       20  20   8  20     4     -21.884     0.128   0.000  -0.097   0.200
 C1   C2G #10    N1 #2      H4       20  20   8  23     0    -139.782     0.232   0.107   0.253   0.151
 C2   N1 #2      C2G #10    H2G      20   8  20   5     0      94.428     0.410   0.000   0.120   0.472
 C2   N1 #2      C2G #10    H3G      20   8  20   5     0    -139.416     0.411   0.000   0.120   0.472
 C2   C1 #3      O1 #1      H5       20  20   6  21     0      49.161     0.031   0.000   0.000   0.400
 C2   C1 #3      C2G #10    H2G      20  20  20   5     0     -94.775     0.165  -0.057   0.000   0.307
 C2   C1 #3      C2G #10    H3G      20  20  20   5     0     137.584     0.239  -0.057   0.000   0.307
 H1   C1 #3      O1 #1      H5        5  20   6  21     0     180.000     0.000   0.000   0.000   0.400
 H1   C1 #3      C2 #4      H2        5  20  20   5     0    -152.723     0.182   0.000   0.000   0.424
 H1   C1 #3      C2 #4      H3        5  20  20   5     0     -25.081     0.266   0.000   0.000   0.424
 H1   C1 #3      C2G #10    H2G       5  20  20   5     0     152.724     0.182   0.000   0.000   0.424
 H1   C1 #3      C2G #10    H3G       5  20  20   5     0      25.082     0.266   0.000   0.000   0.424
 H2   C2 #4      N1 #2      H4        5  20   8  23     0      23.470     0.099  -0.101  -0.324   0.371
 H2   C2 #4      N1 #2      C2G       5  20   8  20     0     -94.428     0.410   0.000   0.120   0.472
 H2   C2 #4      C1 #3      C2G       5  20  20  20     0      94.775     0.165  -0.057   0.000   0.307
 H3   C2 #4      N1 #2      H4        5  20   8  23     0    -102.687    -0.048  -0.101  -0.324   0.371
 H3   C2 #4      N1 #2      C2G       5  20   8  20     0     139.415     0.411   0.000   0.120   0.472
 H3   C2 #4      C1 #3      C2G       5  20  20  20     0    -137.583     0.239  -0.057   0.000   0.307
 H4   N1 #2      C2G #10    H2G      23   8  20   5     0     -23.469     0.099  -0.101  -0.324   0.371
 H4   N1 #2      C2G #10    H3G      23   8  20   5     0     102.687    -0.048  -0.101  -0.324   0.371
 H5   O1 #1      C1 #3      C2G      21   6  20  20     0     -49.162     0.031   0.000   0.000   0.400

   TOTAL TORSION STRAIN ENERGY =     5.2951


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    26.115     2.481     6.806    -4.325    23.571     0.063

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #2      O1 #1       3.379    0.013    0.322   -0.309   37.235  3.827  0.069 
 H1 #5      N1 #2       2.655    0.669    1.116   -0.447    0.000  3.667  0.028 
 H2 #6      O1 #1       2.714    0.144    0.408   -0.264    0.000  3.325  0.035 
 H2 #6      H1 #5       3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H3 #7      O1 #1       3.229   -0.034    0.051   -0.085    0.000  3.325  0.035 
 H3 #7      H1 #5       2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H4 #8      C1 #3       2.991   -0.016    0.103   -0.120    7.605  3.276  0.033 
 H4 #8      H2 #6       2.386    0.028    0.145   -0.117    0.000  2.792  0.021 
 H4 #8      H3 #7       2.798   -0.021    0.021   -0.042    0.000  2.792  0.021 
 H5 #9      C2 #4       2.624    0.192    0.471   -0.279    7.808  3.276  0.033 
 H5 #9      H1 #5       2.864   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H5 #9      H2 #6       2.420    0.016    0.123   -0.107    0.000  2.792  0.021 
 C2G #10    H2 #6       2.658    0.534    0.933   -0.399    0.000  3.599  0.028 
 C2G #10    H3 #7       3.015    0.065    0.243   -0.178    0.000  3.599  0.028 
 C2G #10    H5 #9       2.624    0.192    0.471   -0.279    7.808  3.276  0.033 
 H2G #11    O1 #1       2.714    0.144    0.408   -0.264    0.000  3.325  0.035 
 H2G #11    C2 #4       2.658    0.534    0.933   -0.399    0.000  3.599  0.028 
 H2G #11    H1 #5       3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H2G #11    H2 #6       2.815   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H2G #11    H4 #8       2.386    0.028    0.145   -0.117    0.000  2.792  0.021 
 H2G #11    H5 #9       2.420    0.016    0.123   -0.107    0.000  2.792  0.021 
 H3G #12    O1 #1       3.229   -0.034    0.051   -0.085    0.000  3.325  0.035 
 H3G #12    C2 #4       3.015    0.065    0.243   -0.178    0.000  3.599  0.028 
 H3G #12    H1 #5       2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H3G #12    H4 #8       2.798   -0.021    0.021   -0.042    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAWVEI

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         6    C1 #4         2
 C2 #5         1    C3 #6        22    C4 #7        22    C5 #8         1
 C6 #9         1    C7 #10        4    C8 #11        2    C9 #12        2
 C10 #13       2    C11 #14       1    H1 #15       21    H2 #16       21
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     O3 #3       OR     C1 #4       C=C 
 C2 #5       CR     C3 #6       CR3R   C4 #7       CR3R   C5 #8       CR  
 C6 #9       CR     C7 #10      =C=    C8 #11      C=C    C9 #12      C=C 
 C10 #13     C=C    C11 #14     CR     H1 #15      HOR    H2 #16      HOR 
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.680    O2 #2     -0.296    O3 #3     -0.680    C1 #4     -0.211
 C2 #5      0.513    C3 #6     -0.047    C4 #7     -0.047    C5 #8      0.375
 C6 #9      0.138    C7 #10    -0.130    C8 #11    -0.085    C9 #12    -0.138
 C10 #13   -0.300    C11 #14    0.138    H1 #15     0.400    H2 #16     0.400
 H3 #17     0.000    H4 #18     0.100    H5 #19     0.100    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.150    H10 #24    0.150
 H11 #25    0.150    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.97104
 
 Bond Stretching          2.06249
 Angle Bending            3.23737
 Out-of-Plane Bending     0.00414
 Stretch-Bend            -0.08851
 Bond Torsion
     Rotatable Bonds     -1.08691
     Ring Bonds           3.29073
     Total Torsion        2.20382
 Nonbonded
     vdW Repulsion       42.48840
     vdW Attraction     -25.42304
     Net vdW             17.06536
 Electrostatic            2.48637
 
     RMS gradient =  9.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #5          6    1     0      1.430    1.418    0.012     0.053     5.047
 O1 #1      H1 #15         6   21     0      0.978    0.972    0.006     0.023     7.794
 O2 #2      C3 #6          6   22     0      1.437    1.433    0.004     0.006     4.556
 O2 #2      C4 #7          6   22     0      1.436    1.433    0.003     0.003     4.556
 O3 #3      C5 #8          6    1     0      1.433    1.418    0.015     0.075     5.047
 O3 #3      H2 #16         6   21     0      0.975    0.972    0.003     0.003     7.794
 C1 #4      C2 #5          2    1     0      1.519    1.482    0.037     0.414     4.539
 C1 #4      C6 #9          2    1     0      1.520    1.482    0.038     0.443     4.539
 C1 #4      C7 #10         2    4     0      1.308    1.297    0.011     0.075     9.538
 C2 #5      C3 #6          1   22     0      1.502    1.482    0.020     0.124     4.286
 C2 #5      H3 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #6      C4 #7         22   22     0      1.498    1.499   -0.001     0.000     3.969
 C3 #6      H4 #18        22    5     0      1.080    1.082   -0.002     0.001     5.191
 C4 #7      C5 #8         22    1     0      1.497    1.482    0.015     0.067     4.286
 C4 #7      H5 #19        22    5     0      1.080    1.082   -0.002     0.002     5.191
 C5 #8      C6 #9          1    1     0      1.540    1.508    0.032     0.287     4.258
 C5 #8      H6 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #9      H7 #21         1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #9      H8 #22         1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #10     C8 #11         4    2     0      1.301    1.297    0.004     0.011     9.538
 C8 #11     C9 #12         2    2     1      1.453    1.430    0.023     0.186     5.310
 C8 #11     H9 #23         2    5     0      1.087    1.083    0.004     0.005     5.170
 C9 #12     C10 #13        2    2     0      1.343    1.333    0.010     0.072     9.505
 C9 #12     C11 #14        2    1     0      1.506    1.482    0.024     0.181     4.539
 C10 #13    H10 #24        2    5     0      1.086    1.083    0.003     0.003     5.170
 C10 #13    H11 #25        2    5     0      1.086    1.083    0.003     0.003     5.170
 C11 #14    H12 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #14    H13 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #14    H14 #28        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.0625


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      H1     1    6   21    0     105.975    106.503     -0.528      0.005      0.793
 C3   O2 #2      C4    22    6   22    3      62.873     58.680      4.193      0.091      0.242
 C5   O3 #3      H2     1    6   21    0     106.892    106.503      0.389      0.003      0.793
 C2   C1 #4      C6     1    2    1    0     117.131    118.043     -0.912      0.014      0.752
 C2   C1 #4      C7     1    2    4    0     121.861    125.045     -3.184      0.188      0.828
 C6   C1 #4      C7     1    2    4    0     120.977    125.045     -4.068      0.309      0.828
 O1   C2 #5      C1     6    1    2    0     107.285    108.699     -1.414      0.048      1.074
 O1   C2 #5      C3     6    1   22    0     107.223    108.913     -1.690      0.081      1.287
 O1   C2 #5      H3     6    1    5    0     107.296    108.577     -1.281      0.028      0.781
 C1   C2 #5      C3     2    1   22    0     116.397    114.020      2.377      0.115      0.942
 C1   C2 #5      H3     2    1    5    0     109.898    110.292     -0.394      0.002      0.632
 C3   C2 #5      H3    22    1    5    0     108.356    110.380     -2.024      0.056      0.618
 O2   C3 #6      C2     6   22    1    0     117.592    113.545      4.047      0.411      1.179
 O2   C3 #6      C4     6   22   22    3      58.519     60.711     -2.192      0.022      0.205
 O2   C3 #6      H4     6   22    5    0     118.681    117.836      0.845      0.011      0.683
 C2   C3 #6      C4     1   22   22    0     117.395    118.246     -0.851      0.014      0.871
 C2   C3 #6      H4     1   22    5    0     114.043    111.788      2.255      0.066      0.604
 C4   C3 #6      H4    22   22    5    0     119.725    117.875      1.850      0.043      0.583
 O2   C4 #7      C3     6   22   22    3      58.608     60.711     -2.103      0.020      0.205
 O2   C4 #7      C5     6   22    1    0     116.721    113.545      3.176      0.255      1.179
 O2   C4 #7      H5     6   22    5    0     119.249    117.836      1.413      0.030      0.683
 C3   C4 #7      C5    22   22    1    0     117.095    118.246     -1.151      0.026      0.871
 C3   C4 #7      H5    22   22    5    0     119.359    117.875      1.484      0.028      0.583
 C5   C4 #7      H5     1   22    5    0     114.592    111.788      2.804      0.102      0.604
 O3   C5 #8      C4     6    1   22    0     107.535    108.913     -1.378      0.054      1.287
 O3   C5 #8      C6     6    1    1    0     109.224    108.133      1.091      0.026      0.992
 O3   C5 #8      H6     6    1    5    0     107.879    108.577     -0.698      0.008      0.781
 C4   C5 #8      C6    22    1    1    0     112.497    110.125      2.372      0.121      1.001
 C4   C5 #8      H6    22    1    5    0     109.598    110.380     -0.782      0.008      0.618
 C6   C5 #8      H6     1    1    5    0     109.972    110.549     -0.577      0.005      0.636
 C1   C6 #9      C5     2    1    1    0     114.003    109.445      4.558      0.325      0.736
 C1   C6 #9      H7     2    1    5    0     108.897    110.292     -1.395      0.027      0.632
 C1   C6 #9      H8     2    1    5    0     108.118    110.292     -2.174      0.066      0.632
 C5   C6 #9      H7     1    1    5    0     108.990    110.549     -1.559      0.034      0.636
 C5   C6 #9      H8     1    1    5    0     109.173    110.549     -1.376      0.027      0.636
 H7   C6 #9      H8     5    1    5    0     107.461    108.836     -1.375      0.022      0.516
 C1   C7 #10     C8     2    4    2    0     179.855    180.000     -0.145      0.000      0.442
 C7   C8 #11     C9     4    2    2    1     123.716    121.053      2.663      0.138      0.902
 C7   C8 #11     H9     4    2    5    0     118.091    121.000     -2.909      0.108      0.573
 C9   C8 #11     H9     2    2    5    1     118.192    118.442     -0.250      0.001      0.463
 C8   C9 #12     C10    2    2    2    1     120.135    121.550     -1.415      0.033      0.747
 C8   C9 #12     C11    2    2    1    1     118.885    116.929      1.956      0.057      0.684
 C10  C9 #12     C11    2    2    1    0     120.980    122.141     -1.161      0.020      0.672
 C9   C10 #13    H10    2    2    5    0     122.141    121.004      1.137      0.015      0.535
 C9   C10 #13    H11    2    2    5    0     121.359    121.004      0.355      0.001      0.535
 H10  C10 #13    H11    5    2    5    0     116.499    119.523     -3.024      0.075      0.365
 C9   C11 #14    H12    2    1    5    0     110.781    110.292      0.489      0.003      0.632
 C9   C11 #14    H13    2    1    5    0     110.814    110.292      0.522      0.004      0.632
 C9   C11 #14    H14    2    1    5    0     111.838    110.292      1.546      0.033      0.632
 H12  C11 #14    H13    5    1    5    0     108.806    108.836     -0.030      0.000      0.516
 H12  C11 #14    H14    5    1    5    0     107.224    108.836     -1.612      0.030      0.516
 H13  C11 #14    H14    5    1    5    0     107.219    108.836     -1.617      0.030      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.2374


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      H1     1    6   21    0     105.975     -0.528      0.012     -0.004      0.256
 H1   O1 #1      C2    21    6    1    0     105.975     -0.528      0.006     -0.001      0.143
 C3   O2 #2      C4    22    6   22    5      62.873      4.193      0.004      0.013      0.300
 C4   O2 #2      C3    22    6   22    5      62.873      4.193      0.003      0.009      0.300
 C5   O3 #3      H2     1    6   21    0     106.892      0.389      0.015      0.004      0.256
 H2   O3 #3      C5    21    6    1    0     106.892      0.389      0.003      0.000      0.143
 C2   C1 #4      C6     1    2    1    0     117.131     -0.912      0.037     -0.021      0.250
 C6   C1 #4      C2     1    2    1    0     117.131     -0.912      0.038     -0.022      0.250
 C2   C1 #4      C7     1    2    4    0     121.861     -3.184      0.037     -0.089      0.300
 C7   C1 #4      C2     4    2    1    0     121.861     -3.184      0.011     -0.025      0.300
 C6   C1 #4      C7     1    2    4    0     120.977     -4.068      0.038     -0.117      0.300
 C7   C1 #4      C6     4    2    1    0     120.977     -4.068      0.011     -0.032      0.300
 O1   C2 #5      C1     6    1    2    0     107.285     -1.414      0.012     -0.017      0.387
 C1   C2 #5      O1     2    1    6    0     107.285     -1.414      0.037     -0.024      0.183
 O1   C2 #5      C3     6    1   22    0     107.223     -1.690      0.012     -0.016      0.300
 C3   C2 #5      O1    22    1    6    0     107.223     -1.690      0.020     -0.026      0.300
 O1   C2 #5      H3     6    1    5    0     107.296     -1.281      0.012     -0.017      0.436
 H3   C2 #5      O1     5    1    6    0     107.296     -1.281      0.003      0.000      0.013
 C1   C2 #5      C3     2    1   22    0     116.397      2.377      0.037      0.066      0.300
 C3   C2 #5      C1    22    1    2    0     116.397      2.377      0.020      0.037      0.300
 C1   C2 #5      H3     2    1    5    0     109.898     -0.394      0.037     -0.009      0.234
 H3   C2 #5      C1     5    1    2    0     109.898     -0.394      0.003      0.000      0.088
 C3   C2 #5      H3    22    1    5    0     108.356     -2.024      0.020     -0.028      0.267
 H3   C2 #5      C3     5    1   22    0     108.356     -2.024      0.003     -0.001      0.055
 O2   C3 #6      C2     6   22    1    0     117.592      4.047      0.004      0.013      0.300
 C2   C3 #6      O2     1   22    6    0     117.592      4.047      0.020      0.062      0.300
 O2   C3 #6      C4     6   22   22    5      58.519     -2.192      0.004     -0.007      0.300
 C4   C3 #6      O2    22   22    6    5      58.519     -2.192     -0.001      0.001      0.300
 O2   C3 #6      H4     6   22    5    0     118.681      0.845      0.004      0.003      0.300
 H4   C3 #6      O2     5   22    6    0     118.681      0.845     -0.002      0.000      0.100
 C2   C3 #6      C4     1   22   22    0     117.395     -0.851      0.020     -0.009      0.199
 C4   C3 #6      C2    22   22    1    0     117.395     -0.851     -0.001      0.000      0.039
 C2   C3 #6      H4     1   22    5    0     114.043      2.255      0.020      0.008      0.067
 H4   C3 #6      C2     5   22    1    0     114.043      2.255     -0.002     -0.002      0.174
 C4   C3 #6      H4    22   22    5    0     119.725      1.850     -0.001      0.000      0.108
 H4   C3 #6      C4     5   22   22    0     119.725      1.850     -0.002     -0.001      0.181
 O2   C4 #7      C3     6   22   22    5      58.608     -2.103      0.003     -0.005      0.300
 C3   C4 #7      O2    22   22    6    5      58.608     -2.103     -0.001      0.001      0.300
 O2   C4 #7      C5     6   22    1    0     116.721      3.176      0.003      0.007      0.300
 C5   C4 #7      O2     1   22    6    0     116.721      3.176      0.015      0.036      0.300
 O2   C4 #7      H5     6   22    5    0     119.249      1.413      0.003      0.003      0.300
 H5   C4 #7      O2     5   22    6    0     119.249      1.413     -0.002     -0.001      0.100
 C3   C4 #7      C5    22   22    1    0     117.095     -1.151     -0.001      0.000      0.039
 C5   C4 #7      C3     1   22   22    0     117.095     -1.151      0.015     -0.009      0.199
 C3   C4 #7      H5    22   22    5    0     119.359      1.484     -0.001      0.000      0.108
 H5   C4 #7      C3     5   22   22    0     119.359      1.484     -0.002     -0.001      0.181
 C5   C4 #7      H5     1   22    5    0     114.592      2.804      0.015      0.007      0.067
 H5   C4 #7      C5     5   22    1    0     114.592      2.804     -0.002     -0.003      0.174
 O3   C5 #8      C4     6    1   22    0     107.535     -1.378      0.015     -0.015      0.300
 C4   C5 #8      O3    22    1    6    0     107.535     -1.378      0.015     -0.016      0.300
 O3   C5 #8      C6     6    1    1    0     109.224      1.091      0.015      0.017      0.417
 C6   C5 #8      O3     1    1    6    0     109.224      1.091      0.032      0.015      0.173
 O3   C5 #8      H6     6    1    5    0     107.879     -0.698      0.015     -0.011      0.436
 H6   C5 #8      O3     5    1    6    0     107.879     -0.698      0.002      0.000      0.013
 C4   C5 #8      C6    22    1    1    0     112.497      2.372      0.015      0.027      0.300
 C6   C5 #8      C4     1    1   22    0     112.497      2.372      0.032      0.056      0.300
 C4   C5 #8      H6    22    1    5    0     109.598     -0.782      0.015     -0.008      0.267
 H6   C5 #8      C4     5    1   22    0     109.598     -0.782      0.002      0.000      0.055
 C6   C5 #8      H6     1    1    5    0     109.972     -0.577      0.032     -0.010      0.227
 H6   C5 #8      C6     5    1    1    0     109.972     -0.577      0.002      0.000      0.070
 C1   C6 #9      C5     2    1    1    0     114.003      4.558      0.038      0.086      0.197
 C5   C6 #9      C1     1    1    2    0     114.003      4.558      0.032      0.049      0.136
 C1   C6 #9      H7     2    1    5    0     108.897     -1.395      0.038     -0.031      0.234
 H7   C6 #9      C1     5    1    2    0     108.897     -1.395      0.005     -0.001      0.088
 C1   C6 #9      H8     2    1    5    0     108.118     -2.174      0.038     -0.049      0.234
 H8   C6 #9      C1     5    1    2    0     108.118     -2.174      0.005     -0.002      0.088
 C5   C6 #9      H7     1    1    5    0     108.990     -1.559      0.032     -0.028      0.227
 H7   C6 #9      C5     5    1    1    0     108.990     -1.559      0.005     -0.001      0.070
 C5   C6 #9      H8     1    1    5    0     109.173     -1.376      0.032     -0.025      0.227
 H8   C6 #9      C5     5    1    1    0     109.173     -1.376      0.005     -0.001      0.070
 H7   C6 #9      H8     5    1    5    0     107.461     -1.375      0.005     -0.002      0.115
 H8   C6 #9      H7     5    1    5    0     107.461     -1.375      0.005     -0.002      0.115
 C7   C8 #11     C9     4    2    2    1     123.716      2.663      0.004      0.008      0.300
 C9   C8 #11     C7     2    2    4    1     123.716      2.663      0.023      0.045      0.300
 C7   C8 #11     H9     4    2    5    0     118.091     -2.909      0.004     -0.009      0.300
 H9   C8 #11     C7     5    2    4    0     118.091     -2.909      0.004     -0.003      0.100
 C9   C8 #11     H9     2    2    5    1     118.192     -0.250      0.023     -0.004      0.267
 H9   C8 #11     C9     5    2    2    1     118.192     -0.250      0.004      0.000      0.159
 C8   C9 #12     C10    2    2    2    1     120.135     -1.415      0.023     -0.020      0.250
 C10  C9 #12     C8     2    2    2    1     120.135     -1.415      0.010     -0.008      0.219
 C8   C9 #12     C11    2    2    1    2     118.885      1.956      0.023      0.030      0.269
 C11  C9 #12     C8     1    2    2    2     118.885      1.956      0.024      0.026      0.222
 C10  C9 #12     C11    2    2    1    0     120.980     -1.161      0.010     -0.006      0.207
 C11  C9 #12     C10    1    2    2    0     120.980     -1.161      0.024     -0.014      0.203
 C9   C10 #13    H10    2    2    5    0     122.141      1.137      0.010      0.006      0.207
 H10  C10 #13    C9     5    2    2    0     122.141      1.137      0.003      0.001      0.157
 C9   C10 #13    H11    2    2    5    0     121.359      0.355      0.010      0.002      0.207
 H11  C10 #13    C9     5    2    2    0     121.359      0.355      0.003      0.000      0.157
 H10  C10 #13    H11    5    2    5    0     116.499     -3.024      0.003     -0.003      0.140
 H11  C10 #13    H10    5    2    5    0     116.499     -3.024      0.003     -0.003      0.140
 C9   C11 #14    H12    2    1    5    0     110.781      0.489      0.024      0.007      0.234
 H12  C11 #14    C9     5    1    2    0     110.781      0.489      0.002      0.000      0.088
 C9   C11 #14    H13    2    1    5    0     110.814      0.522      0.024      0.007      0.234
 H13  C11 #14    C9     5    1    2    0     110.814      0.522      0.002      0.000      0.088
 C9   C11 #14    H14    2    1    5    0     111.838      1.546      0.024      0.022      0.234
 H14  C11 #14    C9     5    1    2    0     111.838      1.546      0.003      0.001      0.088
 H12  C11 #14    H13    5    1    5    0     108.806     -0.030      0.002      0.000      0.115
 H13  C11 #14    H12    5    1    5    0     108.806     -0.030      0.002      0.000      0.115
 H12  C11 #14    H14    5    1    5    0     107.224     -1.612      0.002     -0.001      0.115
 H14  C11 #14    H12    5    1    5    0     107.224     -1.612      0.003     -0.001      0.115
 H13  C11 #14    H14    5    1    5    0     107.219     -1.617      0.002     -0.001      0.115
 H14  C11 #14    H13    5    1    5    0     107.219     -1.617      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0885


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #10         1  2  1  4        -1.700       0.001      0.020
 C2   C1   C7   C6 #9          1  2  4  1         1.781       0.001      0.020
 C6   C1   C7   C2 #5          1  2  4  1        -1.764       0.001      0.020
 C7   C8   C9   H9 #23         4  2  2  5        -0.259       0.000      0.020
 C7   C8   H9   C9 #12         4  2  5  2         0.244       0.000      0.020
 C9   C8   H9   C7 #10         2  2  5  4        -0.244       0.000      0.020
 C8   C9   C10  C11 #14        2  2  2  1         0.135       0.000      0.027
 C8   C9   C11  C10 #13        2  2  1  2        -0.134       0.000      0.027
 C10  C9   C11  C8 #11         2  2  1  2         0.137       0.000      0.027
 C9   C10  H10  H11 #25        2  2  5  5         0.101       0.000      0.006
 C9   C10  H11  H10 #24        2  2  5  5        -0.101       0.000      0.006
 H10  C10  H11  C9 #12         5  2  5  2         0.096       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0041


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #5      C1 #4      C6        6   1   2   1     0      95.916     0.110  -0.467   0.000   0.490
 O1   C2 #5      C1 #4      C7        6   1   2   4     0     -86.085     0.000   0.000   0.000   0.000
 O1   C2 #5      C3 #6      O2        6   1  22   6     0    -152.539     0.102   0.000   0.000   0.236
 O1   C2 #5      C3 #6      C4        6   1  22  22     0     -85.669     0.091   0.000   0.000   0.236
 O1   C2 #5      C3 #6      H4        6   1  22   5     0      61.761     0.001   0.000   0.000   0.236
 O2   C3 #6      C2 #5      C1        6  22   1   2     0     -32.463     0.103   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H3        6  22   1   5     0      91.941     0.130   0.000   0.000   0.236
 O2   C3 #6      C4 #7      C5        6  22  22   1     0     106.231     0.207   0.000   0.000   0.236
 O2   C3 #6      C4 #7      H5        6  22  22   5     0    -108.269     0.214   0.000   0.000   0.236
 O2   C4 #7      C3 #6      C2        6  22  22   1     0    -107.119     0.210   0.000   0.000   0.236
 O2   C4 #7      C3 #6      H4        6  22  22   5     0     107.361     0.211   0.000   0.000   0.236
 O2   C4 #7      C5 #8      O3        6  22   1   6     0     145.659     0.145   0.000   0.000   0.236
 O2   C4 #7      C5 #8      C6        6  22   1   1     0      25.353     0.146   0.000   0.000   0.236
 O2   C4 #7      C5 #8      H6        6  22   1   5     0     -97.323     0.162   0.000   0.000   0.236
 O3   C5 #8      C4 #7      C3        6   1  22  22     0      79.081     0.054   0.000   0.000   0.236
 O3   C5 #8      C4 #7      H5        6   1  22   5     0     -68.037     0.010   0.000   0.000   0.236
 O3   C5 #8      C6 #9      C1        6   1   1   2     0     -68.829     0.016   0.000   0.000   0.300
 O3   C5 #8      C6 #9      H7        6   1   1   5     0      53.052     0.170  -0.654   1.072   0.279
 O3   C5 #8      C6 #9      H8        6   1   1   5     0     170.158     0.045  -0.654   1.072   0.279
 C1   C2 #5      O1 #1      H1        2   1   6  21     0     -61.014     0.428   0.102   0.460  -0.128
 C1   C2 #5      C3 #6      C4        2   1  22  22     0      34.408     0.091   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H4        2   1  22   5     0    -178.163     0.001   0.000   0.000   0.236
 C1   C6 #9      C5 #8      C4        2   1   1  22     0      50.498     0.018   0.000   0.000   0.300
 C1   C6 #9      C5 #8      H6        2   1   1   5     0     172.963     0.000   0.321  -0.411   0.144
 C2   C1 #4      C6 #9      C5        1   2   1   1     0     -17.819     0.662   0.419   0.296   0.282
 C2   C1 #4      C6 #9      H7        1   2   1   5     0    -139.752     0.089   0.000  -0.184   0.220
 C2   C1 #4      C6 #9      H8        1   2   1   5     0     103.780     0.009   0.000  -0.184   0.220
 C2   C3 #6      O2 #2      C4        1  22   6  22     0     106.784     0.192   0.000   0.000   0.217
 C2   C3 #6      C4 #7      C5        1  22  22   1     0      -0.889     0.236   0.000   0.000   0.236
 C2   C3 #6      C4 #7      H5        1  22  22   5     0     144.611     0.151   0.000   0.000   0.236
 C3   O2 #2      C4 #7      C5       22   6  22   1     0    -106.868     0.192   0.000   0.000   0.217
 C3   O2 #2      C4 #7      H5       22   6  22   5     0     108.455     0.198   0.000   0.000   0.217
 C3   C2 #5      O1 #1      H1       22   1   6  21     0      64.714     0.003   0.000   0.000   0.200
 C3   C2 #5      C1 #4      C6       22   1   2   1     0     -24.127     0.000   0.000   0.000   0.000
 C3   C2 #5      C1 #4      C7       22   1   2   4     0     153.871     0.000   0.000   0.000   0.000
 C3   C4 #7      C5 #8      C6       22  22   1   1     0     -41.224     0.053   0.000   0.000   0.236
 C3   C4 #7      C5 #8      H6       22  22   1   5     0    -163.901     0.039   0.000   0.000   0.236
 C4   O2 #2      C3 #6      H4       22   6  22   5     0    -109.133     0.200   0.000   0.000   0.217
 C4   C3 #6      C2 #5      H3       22  22   1   5     0     158.812     0.065   0.000   0.000   0.236
 C4   C5 #8      O3 #3      H2       22   1   6  21     0     173.971     0.005   0.000   0.000   0.200
 C4   C5 #8      C6 #9      H7       22   1   1   5     0     172.379     0.012   0.000   0.000   0.300
 C4   C5 #8      C6 #9      H8       22   1   1   5     0     -70.516     0.022   0.000   0.000   0.300
 C5   C4 #7      C3 #6      H4        1  22  22   5     0    -146.408     0.140   0.000   0.000   0.236
 C5   C6 #9      C1 #4      C7        1   1   2   4     0     164.163     0.000   0.000   0.000   0.000
 C6   C1 #4      C2 #5      H3        1   2   1   5     0    -147.738     0.071   0.000  -0.184   0.220
 C6   C5 #8      O3 #3      H2        1   1   6  21     0     -63.674     0.219   0.000   0.270   0.237
 C6   C5 #8      C4 #7      H5        1   1  22   5     0     171.657     0.011   0.000   0.000   0.236
 C7   C1 #4      C2 #5      H3        4   2   1   5     0      30.260     0.000   0.000   0.000   0.000
 C7   C1 #4      C6 #9      H7        4   2   1   5     0      42.231     0.000   0.000   0.000   0.000
 C7   C1 #4      C6 #9      H8        4   2   1   5     0     -74.238     0.000   0.000   0.000   0.000
 C7   C8 #11     C9 #12     C10       4   2   2   2     1    -179.713     0.000   0.000   1.800   0.000
 C7   C8 #11     C9 #12     C11       4   2   2   1     1       0.442     0.000   0.000   1.800   0.000
 C8   C9 #12     C10 #13    H10       2   2   2   5     0       0.018     0.000   0.000  12.000   0.000
 C8   C9 #12     C10 #13    H11       2   2   2   5     0    -179.864     0.000   0.000  12.000   0.000
 C8   C9 #12     C11 #14    H12       2   2   1   5     2     -60.856     0.000   0.000   0.000   0.055
 C8   C9 #12     C11 #14    H13       2   2   1   5     2      60.016     0.000   0.000   0.000   0.055
 C8   C9 #12     C11 #14    H14       2   2   1   5     2     179.588     0.000   0.000   0.000   0.055
 C10  C9 #12     C8 #11     H9        2   2   2   5     1       0.581    -0.553   0.317   1.421  -0.870
 C10  C9 #12     C11 #14    H12       2   2   1   5     0     119.300    -0.719   0.501  -0.410  -0.535
 C10  C9 #12     C11 #14    H13       2   2   1   5     0    -119.828    -0.718   0.501  -0.410  -0.535
 C10  C9 #12     C11 #14    H14       2   2   1   5     0      -0.256    -0.034   0.501  -0.410  -0.535
 C11  C9 #12     C8 #11     H9        1   2   2   5     1    -179.264     0.000   0.412   2.120   0.269
 C11  C9 #12     C10 #13    H10       1   2   2   5     0     179.860     0.000   0.000  12.000   0.000
 C11  C9 #12     C10 #13    H11       1   2   2   5     0      -0.021     0.000   0.000  12.000   0.000
 H1   O1 #1      C2 #5      H3       21   6   1   5     0    -179.064     0.000   0.596  -0.276   0.346
 H2   O3 #3      C5 #8      H6       21   6   1   5     0      55.836     0.280   0.596  -0.276   0.346
 H3   C2 #5      C3 #6      H4        5   1  22   5     0     -53.759     0.006   0.000   0.000   0.236
 H4   C3 #6      C4 #7      H5        5  22  22   5     0      -0.908     0.236   0.000   0.000   0.236
 H5   C4 #7      C5 #8      H6        5  22   1   5     0      48.981     0.019   0.000   0.000   0.236
 H6   C5 #8      C6 #9      H7        5   1   1   5     0     -65.155    -0.934   0.284  -1.386   0.314
 H6   C5 #8      C6 #9      H8        5   1   1   5     0      51.950    -0.616   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.2038


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.465    17.065    42.488   -25.423     2.486    -1.087

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.646   -0.074    0.056   -0.130   13.563  3.558  0.076 
 O3 #3      O1 #1       2.943    0.238    0.762   -0.523   51.301  3.558  0.076 
 O3 #3      O2 #2       3.610   -0.075    0.063   -0.139   13.697  3.558  0.076 
 C1 #4      O2 #2       2.938    1.036    1.867   -0.831    5.215  3.936  0.063 
 C1 #4      O3 #3       3.052    0.612    1.263   -0.651   11.540  3.936  0.063 
 C2 #5      O3 #3       3.170    0.144    0.564   -0.420  -35.990  3.771  0.068 
 C3 #6      O3 #3       3.126    0.234    0.711   -0.476    2.506  3.799  0.067 
 C4 #7      O1 #1       3.194    0.142    0.557   -0.415    2.454  3.799  0.067 
 C4 #7      C1 #4       2.976    1.547    2.603   -1.055    0.818  4.095  0.067 
 C5 #8      O1 #1       3.308    0.025    0.343   -0.319  -25.217  3.771  0.068 
 C5 #8      C2 #5       2.872    1.503    2.547   -1.045   16.405  3.938  0.068 
 C6 #9      O1 #1       3.321    0.017    0.327   -0.311   -6.942  3.771  0.068 
 C6 #9      O2 #2       2.799    1.210    2.146   -0.935   -3.576  3.771  0.068 
 C6 #9      C3 #6       2.935    1.235    2.178   -0.944   -0.542  3.961  0.068 
 C7 #10     O1 #1       3.135    0.362    0.894   -0.533    6.912  3.909  0.064 
 C7 #10     O2 #2       4.074   -0.060    0.037   -0.097    3.098  3.909  0.064 
 C7 #10     O3 #3       4.146   -0.057    0.030   -0.086    6.995  3.909  0.064 
 C7 #10     C3 #6       3.742   -0.039    0.194   -0.234    0.401  4.073  0.067 
 C7 #10     C4 #7       4.275   -0.062    0.036   -0.098    0.469  4.073  0.067 
 C7 #10     C5 #8       3.771   -0.048    0.166   -0.214   -3.178  4.053  0.067 
 C8 #11     O1 #1       4.168   -0.056    0.030   -0.086    4.550  3.936  0.063 
 C8 #11     C2 #5       3.645   -0.009    0.266   -0.275   -2.940  4.075  0.067 
 C8 #11     C6 #9       3.634   -0.004    0.277   -0.281   -0.794  4.075  0.067 
 C9 #12     C1 #4       3.623    0.059    0.410   -0.351    1.981  4.193  0.068 
 C9 #12     C6 #9       4.372   -0.057    0.027   -0.084   -1.434  4.075  0.067 
 C10 #13    C7 #10      3.627    0.045    0.383   -0.338    2.642  4.174  0.068 
 C11 #14    C1 #4       3.729   -0.035    0.202   -0.237   -2.567  4.075  0.067 
 C11 #14    C6 #9       4.119   -0.063    0.038   -0.101    1.521  3.938  0.068 
 C11 #14    C7 #10      2.912    1.766    2.899   -1.133   -1.511  4.053  0.067 
 H1 #15     O3 #3       2.055    0.051    0.175   -0.124  -42.905  2.469  0.019 
 H1 #15     C1 #4       2.508    0.609    1.060   -0.451   -8.232  3.403  0.031 
 H1 #15     C3 #6       2.528    0.381    0.749   -0.368   -1.816  3.299  0.033 
 H1 #15     C4 #7       2.875    0.019    0.179   -0.160   -2.134  3.299  0.033 
 H1 #15     C5 #8       2.722    0.093    0.313   -0.220   17.967  3.276  0.033 
 H1 #15     C6 #9       3.014   -0.020    0.094   -0.114    5.992  3.276  0.033 
 H1 #15     C7 #10      3.428   -0.031    0.027   -0.058   -4.965  3.384  0.032 
 H2 #16     C1 #4       3.399   -0.031    0.032   -0.063   -8.141  3.403  0.031 
 H2 #16     C4 #7       3.201   -0.032    0.048   -0.080   -1.440  3.299  0.033 
 H2 #16     C6 #9       2.592    0.236    0.538   -0.302    5.210  3.276  0.033 
 H2 #16     H1 #15      2.694   -0.021    0.015   -0.035   19.363  2.614  0.022 
 H3 #17     O2 #2       3.018   -0.014    0.118   -0.133    0.000  3.325  0.035 
 H3 #17     C4 #7       3.445   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H3 #17     C6 #9       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H3 #17     C7 #10      2.643    0.854    1.346   -0.491    0.000  3.763  0.025 
 H3 #17     C8 #11      3.564   -0.020    0.054   -0.074    0.000  3.793  0.025 
 H3 #17     H1 #15      2.837   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H4 #18     O1 #1       2.676    0.188    0.477   -0.289   -6.212  3.325  0.035 
 H4 #18     C1 #4       3.516   -0.017    0.064   -0.081   -1.477  3.793  0.025 
 H4 #18     C5 #8       3.481   -0.027    0.043   -0.070    2.645  3.599  0.028 
 H4 #18     H3 #17      2.465    0.062    0.207   -0.145    0.000  2.970  0.022 
 H5 #19     O3 #3       2.735    0.124    0.375   -0.251   -6.080  3.325  0.035 
 H5 #19     C1 #4       4.026   -0.022    0.011   -0.033   -1.722  3.793  0.025 
 H5 #19     C2 #5       3.479   -0.027    0.043   -0.070    3.621  3.599  0.028 
 H5 #19     C6 #9       3.490   -0.027    0.041   -0.069    0.972  3.599  0.028 
 H5 #19     H4 #18      2.564    0.020    0.132   -0.112    0.953  2.970  0.022 
 H6 #20     O2 #2       3.057   -0.021    0.101   -0.122    0.000  3.325  0.035 
 H6 #20     C1 #4       3.498   -0.015    0.068   -0.083    0.000  3.793  0.025 
 H6 #20     C3 #6       3.461   -0.025    0.051   -0.075    0.000  3.633  0.027 
 H6 #20     H2 #16      2.253    0.108    0.278   -0.170    0.000  2.792  0.021 
 H6 #20     H5 #19      2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H7 #21     O3 #3       2.613    0.281    0.618   -0.337    0.000  3.325  0.035 
 H7 #21     C2 #5       3.412   -0.024    0.055   -0.079    0.000  3.599  0.028 
 H7 #21     C4 #7       3.455   -0.024    0.052   -0.076    0.000  3.633  0.027 
 H7 #21     C7 #10      2.666    0.777    1.242   -0.465    0.000  3.763  0.025 
 H7 #21     C8 #11      3.606   -0.022    0.047   -0.068    0.000  3.793  0.025 
 H7 #21     H2 #16      2.361    0.038    0.164   -0.126    0.000  2.792  0.021 
 H7 #21     H6 #20      2.529    0.032    0.155   -0.123    0.000  2.970  0.022 
 H8 #22     O2 #2       2.687    0.176    0.457   -0.282    0.000  3.325  0.035 
 H8 #22     O3 #3       3.361   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H8 #22     C2 #5       3.180    0.005    0.130   -0.126    0.000  3.599  0.028 
 H8 #22     C3 #6       3.305   -0.012    0.090   -0.102    0.000  3.633  0.027 
 H8 #22     C4 #7       2.854    0.220    0.483   -0.263    0.000  3.633  0.027 
 H8 #22     C7 #10      2.852    0.339    0.642   -0.302    0.000  3.763  0.025 
 H8 #22     C8 #11      3.886   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H8 #22     C11 #14     3.651   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H8 #22     H6 #20      2.448    0.073    0.224   -0.152    0.000  2.970  0.022 
 H9 #23     C1 #4       3.263    0.025    0.156   -0.131   -2.384  3.793  0.025 
 H9 #23     C10 #13     2.648    0.894    1.393   -0.500   -4.154  3.793  0.025 
 H9 #23     C11 #14     3.527   -0.028    0.036   -0.064    1.444  3.599  0.028 
 H10 #24    C7 #10      3.971   -0.023    0.013   -0.035   -1.610  3.763  0.025 
 H10 #24    C8 #11      2.672    0.812    1.285   -0.473   -1.167  3.793  0.025 
 H10 #24    C11 #14     3.487   -0.027    0.042   -0.069    1.460  3.599  0.028 
 H10 #24    H9 #23      2.433    0.083    0.241   -0.158    3.010  2.970  0.022 
 H11 #25    C8 #11      3.424   -0.008    0.088   -0.096   -0.914  3.793  0.025 
 H11 #25    C11 #14     2.708    0.418    0.772   -0.354    1.872  3.599  0.028 
 H12 #26    C1 #4       3.504   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H12 #26    C6 #9       3.498   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H12 #26    C7 #10      2.914    0.250    0.513   -0.263    0.000  3.763  0.025 
 H12 #26    C8 #11      2.853    0.368    0.679   -0.311    0.000  3.793  0.025 
 H12 #26    C10 #13     3.197    0.049    0.198   -0.149    0.000  3.793  0.025 
 H12 #26    H8 #22      2.952   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H13 #27    C1 #4       3.499   -0.016    0.068   -0.083    0.000  3.793  0.025 
 H13 #27    C7 #10      2.909    0.256    0.523   -0.266    0.000  3.763  0.025 
 H13 #27    C8 #11      2.848    0.378    0.692   -0.314    0.000  3.793  0.025 
 H13 #27    C10 #13     3.200    0.048    0.196   -0.148    0.000  3.793  0.025 
 H14 #28    C7 #10      3.991   -0.022    0.012   -0.034    0.000  3.763  0.025 
 H14 #28    C8 #11      3.476   -0.013    0.073   -0.087    0.000  3.793  0.025 
 H14 #28    C10 #13     2.609    1.047    1.597   -0.550    0.000  3.793  0.025 
 H14 #28    H11 #25     2.370    0.134    0.320   -0.187    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAWZEM

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    O2 #3        32    N1 #4        39
 N2 #5        66    N3 #6        39    N4 #7        66    C1 #8        63
 C2 #9        63    C3 #10       64    C4 #11       63    C5 #12       64
 C6 #13       63    H1 #14        5    H2 #15        5    H3 #16       23
 H4 #17        5    H5 #18        5    H6 #19       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    O1 #2       O2P    O2 #3       O2P    N1 #4       NPYL
 N2 #5       N5B    N3 #6       NPYL   N4 #7       N5B    C1 #8       C5A 
 C2 #9       C5A    C3 #10      C5B    C4 #11      C5A    C5 #12      C5B 
 C6 #13      C5A    H1 #14      HC     H2 #15      HC     H3 #16      HPYL
 H4 #17      HC     H5 #18      HC     H6 #19      HPYL
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.284    O1 #2     -0.950    O2 #3     -0.950    N1 #4      0.033
 N2 #5     -0.565    N3 #6      0.033    N4 #7     -0.565    C1 #8     -0.006
 C2 #9     -0.302    C3 #10     0.077    C4 #11    -0.006    C5 #12     0.077
 C6 #13    -0.302    H1 #14     0.150    H2 #15     0.150    H3 #16     0.270
 H4 #17     0.150    H5 #18     0.150    H6 #19     0.270
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2     -0.500    O2 #3     -0.500    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     99.41011
 
 Bond Stretching          2.88594
 Angle Bending            8.42805
 Out-of-Plane Bending     0.00162
 Stretch-Bend            -2.67330
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00243
     Total Torsion        0.00243
 Nonbonded
     vdW Repulsion        6.39299
     vdW Attraction      -7.50250
     Net vdW             -1.10951
 Electrostatic           91.87487
 
     RMS gradient =  5.86E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.520    1.510    0.010     0.055     8.296
 P1 #1      O2 #3         25   32     0      1.520    1.510    0.010     0.055     8.296
 P1 #1      C1 #8         25   63     0      1.813    1.745    0.068     1.068     3.711
 P1 #1      C4 #11        25   63     0      1.813    1.745    0.068     1.068     3.711
 N1 #4      C1 #8         39   63     0      1.381    1.364    0.017     0.128     6.301
 N1 #4      C2 #9         39   63     0      1.363    1.364   -0.001     0.001     6.301
 N1 #4      H3 #16        39   23     0      1.012    1.012    0.000     0.000     7.112
 N2 #5      C1 #8         66   63     0      1.331    1.313    0.018     0.182     8.326
 N2 #5      C3 #10        66   64     0      1.370    1.369    0.001     0.001     4.456
 N3 #6      C4 #11        39   63     0      1.381    1.364    0.017     0.128     6.301
 N3 #6      C6 #13        39   63     0      1.363    1.364   -0.001     0.001     6.301
 N3 #6      H6 #19        39   23     0      1.012    1.012    0.000     0.000     7.112
 N4 #7      C4 #11        66   63     0      1.331    1.313    0.018     0.182     8.326
 N4 #7      C5 #12        66   64     0      1.370    1.369    0.001     0.001     4.456
 C2 #9      C3 #10        63   64     0      1.373    1.377   -0.004     0.008     7.118
 C2 #9      H2 #15        63    5     0      1.079    1.080   -0.001     0.001     5.531
 C3 #10     H1 #14        64    5     0      1.081    1.080    0.001     0.000     5.506
 C5 #12     C6 #13        64   63     0      1.373    1.377   -0.004     0.008     7.118
 C5 #12     H4 #17        64    5     0      1.081    1.080    0.001     0.000     5.506
 C6 #13     H5 #18        63    5     0      1.079    1.080   -0.001     0.001     5.531

      TOTAL BOND STRAIN ENERGY =     2.8859


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25   32    0     120.968    122.857     -1.889      0.099      1.248
 O1   P1 #1      C1    32   25   63    0     110.041    108.168      1.873      0.092      1.211
 O1   P1 #1      C4    32   25   63    0     105.665    108.168     -2.503      0.169      1.211
 O2   P1 #1      C1    32   25   63    0     105.665    108.168     -2.503      0.169      1.211
 O2   P1 #1      C4    32   25   63    0     110.041    108.168      1.873      0.092      1.211
 C1   P1 #1      C4    63   25   63    0     103.101    102.950      0.151      0.001      1.032
 C1   N1 #4      C2    63   39   63    0     108.853    109.599     -0.746      0.014      1.152
 C1   N1 #4      H3    63   39   23    0     121.563    127.770     -6.207      0.486      0.551
 C2   N1 #4      H3    63   39   23    0     129.583    127.770      1.813      0.039      0.551
 C1   N2 #5      C3    63   66   64    0     105.943    103.779      2.164      0.122      1.206
 C4   N3 #6      C6    63   39   63    0     108.853    109.599     -0.746      0.014      1.152
 C4   N3 #6      H6    63   39   23    0     121.563    127.770     -6.207      0.486      0.551
 C6   N3 #6      H6    63   39   23    0     129.583    127.770      1.813      0.039      0.551
 C4   N4 #7      C5    63   66   64    0     105.944    103.779      2.165      0.122      1.206
 P1   C1 #8      N1    25   63   39    0     125.299    139.439    -14.140      2.875      0.597
 P1   C1 #8      N2    25   63   66    0     125.317    122.699      2.618      0.114      0.776
 N1   C1 #8      N2    39   63   66    0     109.381    110.865     -1.484      0.049      1.012
 N1   C2 #9      C3    39   63   64    0     104.652    107.255     -2.603      0.123      0.813
 N1   C2 #9      H2    39   63    5    0     122.411    121.127      1.284      0.022      0.617
 C3   C2 #9      H2    64   63    5    0     132.937    131.721      1.216      0.019      0.577
 N2   C3 #10     C2    66   64   63    0     111.170    111.621     -0.451      0.005      1.038
 N2   C3 #10     H1    66   64    5    0     120.948    120.478      0.470      0.003      0.699
 C2   C3 #10     H1    63   64    5    0     127.882    126.170      1.712      0.032      0.501
 P1   C4 #11     N3    25   63   39    0     125.299    139.439    -14.140      2.875      0.597
 P1   C4 #11     N4    25   63   66    0     125.317    122.699      2.618      0.114      0.776
 N3   C4 #11     N4    39   63   66    0     109.382    110.865     -1.483      0.049      1.012
 N4   C5 #12     C6    66   64   63    0     111.169    111.621     -0.452      0.005      1.038
 N4   C5 #12     H4    66   64    5    0     120.949    120.478      0.471      0.003      0.699
 C6   C5 #12     H4    63   64    5    0     127.881    126.170      1.711      0.032      0.501
 N3   C6 #13     C5    39   63   64    0     104.652    107.255     -2.603      0.123      0.813
 N3   C6 #13     H5    39   63    5    0     122.411    121.127      1.284      0.022      0.617
 C5   C6 #13     H5    64   63    5    0     132.937    131.721      1.216      0.019      0.577

     TOTAL ANGLE STRAIN ENERGY =     8.4280


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25   32    0     120.968     -1.889      0.010     -0.014      0.300
 O2   P1 #1      O1    32   25   32    0     120.968     -1.889      0.010     -0.014      0.300
 O1   P1 #1      C1    32   25   63    0     110.041      1.873      0.010      0.014      0.300
 C1   P1 #1      O1    63   25   32    0     110.041      1.873      0.068      0.095      0.300
 O1   P1 #1      C4    32   25   63    0     105.665     -2.503      0.010     -0.018      0.300
 C4   P1 #1      O1    63   25   32    0     105.665     -2.503      0.068     -0.127      0.300
 O2   P1 #1      C1    32   25   63    0     105.665     -2.503      0.010     -0.018      0.300
 C1   P1 #1      O2    63   25   32    0     105.665     -2.503      0.068     -0.128      0.300
 O2   P1 #1      C4    32   25   63    0     110.041      1.873      0.010      0.014      0.300
 C4   P1 #1      O2    63   25   32    0     110.041      1.873      0.068      0.095      0.300
 C1   P1 #1      C4    63   25   63    0     103.101      0.151      0.068      0.008      0.300
 C4   P1 #1      C1    63   25   63    0     103.101      0.151      0.068      0.008      0.300
 C1   N1 #4      C2    63   39   63    0     108.853     -0.746      0.017     -0.015      0.469
 C2   N1 #4      C1    63   39   63    0     108.853     -0.746     -0.001      0.001      0.469
 C1   N1 #4      H3    63   39   23    0     121.563     -6.207      0.017     -0.112      0.422
 H3   N1 #4      C1    23   39   63    0     121.563     -6.207      0.000      0.000     -0.131
 C2   N1 #4      H3    63   39   23    0     129.583      1.813     -0.001     -0.002      0.422
 H3   N1 #4      C2    23   39   63    0     129.583      1.813      0.000      0.000     -0.131
 C1   N2 #5      C3    63   66   64    0     105.943      2.164      0.018      0.021      0.213
 C3   N2 #5      C1    64   66   63    0     105.943      2.164      0.001     -0.001     -0.173
 C4   N3 #6      C6    63   39   63    0     108.853     -0.746      0.017     -0.015      0.469
 C6   N3 #6      C4    63   39   63    0     108.853     -0.746     -0.001      0.001      0.469
 C4   N3 #6      H6    63   39   23    0     121.563     -6.207      0.017     -0.112      0.422
 H6   N3 #6      C4    23   39   63    0     121.563     -6.207      0.000      0.000     -0.131
 C6   N3 #6      H6    63   39   23    0     129.583      1.813     -0.001     -0.002      0.422
 H6   N3 #6      C6    23   39   63    0     129.583      1.813      0.000      0.000     -0.131
 C4   N4 #7      C5    63   66   64    0     105.944      2.165      0.018      0.021      0.213
 C5   N4 #7      C4    64   66   63    0     105.944      2.165      0.001     -0.001     -0.173
 P1   C1 #8      N1    25   63   39    0     125.299    -14.140      0.068     -1.200      0.500
 N1   C1 #8      P1    39   63   25    0     125.299    -14.140      0.017     -0.182      0.300
 P1   C1 #8      N2    25   63   66    0     125.317      2.618      0.068      0.222      0.500
 N2   C1 #8      P1    66   63   25    0     125.317      2.618      0.018      0.035      0.300
 N1   C1 #8      N2    39   63   66    0     109.381     -1.484      0.017     -0.028      0.436
 N2   C1 #8      N1    66   63   39    0     109.381     -1.484      0.018     -0.035      0.525
 N1   C2 #9      C3    39   63   64    0     104.652     -2.603     -0.001      0.003      0.422
 C3   C2 #9      N1    64   63   39    0     104.652     -2.603     -0.004      0.010      0.409
 N1   C2 #9      H2    39   63    5    0     122.411      1.284     -0.001     -0.002      0.654
 H2   C2 #9      N1     5   63   39    0     122.411      1.284     -0.001      0.000      0.009
 C3   C2 #9      H2    64   63    5    0     132.937      1.216     -0.004     -0.004      0.370
 H2   C2 #9      C3     5   63   64    0     132.937      1.216     -0.001      0.000      0.055
 N2   C3 #10     C2    66   64   63    0     111.170     -0.451      0.001      0.000      0.078
 C2   C3 #10     N2    63   64   66    0     111.170     -0.451     -0.004      0.001      0.171
 N2   C3 #10     H1    66   64    5    0     120.948      0.470      0.001      0.001      0.452
 H1   C3 #10     N2     5   64   66    0     120.948      0.470      0.001      0.000      0.113
 C2   C3 #10     H1    63   64    5    0     127.882      1.712     -0.004     -0.006      0.345
 H1   C3 #10     C2     5   64   63    0     127.882      1.712      0.001      0.000      0.086
 P1   C4 #11     N3    25   63   39    0     125.299    -14.140      0.068     -1.200      0.500
 N3   C4 #11     P1    39   63   25    0     125.299    -14.140      0.017     -0.182      0.300
 P1   C4 #11     N4    25   63   66    0     125.317      2.618      0.068      0.222      0.500
 N4   C4 #11     P1    66   63   25    0     125.317      2.618      0.018      0.035      0.300
 N3   C4 #11     N4    39   63   66    0     109.382     -1.483      0.017     -0.028      0.436
 N4   C4 #11     N3    66   63   39    0     109.382     -1.483      0.018     -0.035      0.525
 N4   C5 #12     C6    66   64   63    0     111.169     -0.452      0.001      0.000      0.078
 C6   C5 #12     N4    63   64   66    0     111.169     -0.452     -0.004      0.001      0.171
 N4   C5 #12     H4    66   64    5    0     120.949      0.471      0.001      0.001      0.452
 H4   C5 #12     N4     5   64   66    0     120.949      0.471      0.001      0.000      0.113
 C6   C5 #12     H4    63   64    5    0     127.881      1.711     -0.004     -0.006      0.345
 H4   C5 #12     C6     5   64   63    0     127.881      1.711      0.001      0.000      0.086
 N3   C6 #13     C5    39   63   64    0     104.652     -2.603     -0.001      0.003      0.422
 C5   C6 #13     N3    64   63   39    0     104.652     -2.603     -0.004      0.010      0.409
 N3   C6 #13     H5    39   63    5    0     122.411      1.284     -0.001     -0.002      0.654
 H5   C6 #13     N3     5   63   39    0     122.411      1.284     -0.001      0.000      0.009
 C5   C6 #13     H5    64   63    5    0     132.937      1.216     -0.004     -0.004      0.370
 H5   C6 #13     C5     5   63   64    0     132.937      1.216     -0.001      0.000      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.6733


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   H3 #16        63 39 63 23         0.187       0.000     -0.014
 C1   N1   H3   C2 #9         63 39 23 63        -0.208       0.000     -0.014
 C2   N1   H3   C1 #8         63 39 23 63         0.230       0.000     -0.014
 C4   N3   C6   H6 #19        63 39 63 23         0.188       0.000     -0.014
 C4   N3   H6   C6 #13        63 39 23 63        -0.208       0.000     -0.014
 C6   N3   H6   C4 #11        63 39 23 63         0.230       0.000     -0.014
 P1   C1   N1   N2 #5         25 63 39 66        -0.525       0.000      0.050
 P1   C1   N2   N1 #4         25 63 66 39         0.525       0.000      0.050
 N1   C1   N2   P1 #1         39 63 66 25        -0.454       0.000      0.050
 N1   C2   C3   H2 #15        39 63 64  5         0.072       0.000      0.019
 N1   C2   H2   C3 #10        39 63  5 64        -0.082       0.000      0.019
 C3   C2   H2   N1 #4         64 63  5 39         0.095       0.000      0.019
 N2   C3   C2   H1 #14        66 64 63  5         0.000       0.000      0.043
 N2   C3   H1   C2 #9         66 64  5 63         0.059       0.000      0.043
 C2   C3   H1   N2 #5         63 64  5 66        -0.064       0.000      0.043
 P1   C4   N3   N4 #7         25 63 39 66        -0.525       0.000      0.050
 P1   C4   N4   N3 #6         25 63 66 39         0.525       0.000      0.050
 N3   C4   N4   P1 #1         39 63 66 25        -0.454       0.000      0.050
 N4   C5   C6   H4 #17        66 64 63  5         0.000       0.000      0.043
 N4   C5   H4   C6 #13        66 64  5 63         0.060       0.000      0.043
 C6   C5   H4   N4 #7         63 64  5 66        -0.065       0.000      0.043
 N3   C6   C5   H5 #18        39 63 64  5         0.071       0.000      0.019
 N3   C6   H5   C5 #12        39 63  5 64        -0.081       0.000      0.019
 C5   C6   H5   N3 #6         64 63  5 39         0.093       0.000      0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0016


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #8      N1 #4      C2       25  63  39  63     0     179.674     0.000   0.000   4.000   0.000
 P1   C1 #8      N1 #4      H3       25  63  39  23     0      -0.106     0.000   0.000   4.000   0.000
 P1   C1 #8      N2 #5      C3       25  63  66  64     0    -179.696     0.000   0.000   7.000   0.000
 P1   C4 #11     N3 #6      C6       25  63  39  63     0     179.674     0.000   0.000   4.000   0.000
 P1   C4 #11     N3 #6      H6       25  63  39  23     0      -0.106     0.000   0.000   4.000   0.000
 P1   C4 #11     N4 #7      C5       25  63  66  64     0    -179.696     0.000   0.000   7.000   0.000
 O1   P1 #1      C1 #8      N1       32  25  63  39     0     134.215     0.000   0.000   0.000   0.000
 O1   P1 #1      C1 #8      N2       32  25  63  66     0     -46.429     0.000   0.000   0.000   0.000
 O1   P1 #1      C4 #11     N3       32  25  63  39     0       2.059     0.000   0.000   0.000   0.000
 O1   P1 #1      C4 #11     N4       32  25  63  66     0    -178.585     0.000   0.000   0.000   0.000
 O2   P1 #1      C1 #8      N1       32  25  63  39     0       2.059     0.000   0.000   0.000   0.000
 O2   P1 #1      C1 #8      N2       32  25  63  66     0    -178.585     0.000   0.000   0.000   0.000
 O2   P1 #1      C4 #11     N3       32  25  63  39     0     134.215     0.000   0.000   0.000   0.000
 O2   P1 #1      C4 #11     N4       32  25  63  66     0     -46.429     0.000   0.000   0.000   0.000
 N1   C1 #8      P1 #1      C4       39  63  25  63     0    -113.452     0.000   0.000   0.000   0.000
 N1   C1 #8      N2 #5      C3       39  63  66  64     0      -0.253     0.000   0.000   7.000   0.000
 N1   C2 #9      C3 #10     N2       39  63  64  66     0      -0.052     0.000   0.000   7.000   0.000
 N1   C2 #9      C3 #10     H1       39  63  64   5     0    -179.984     0.000   0.000   7.000   0.000
 N2   C1 #8      P1 #1      C4       66  63  25  63     0      65.904     0.000   0.000   0.000   0.000
 N2   C1 #8      N1 #4      C2       66  63  39  63     0       0.231     0.000   0.000   4.000   0.000
 N2   C1 #8      N1 #4      H3       66  63  39  23     0    -179.550     0.000   0.000   4.000   0.000
 N2   C3 #10     C2 #9      H2       66  64  63   5     0     179.850     0.000   0.000   7.000   0.000
 N3   C4 #11     P1 #1      C1       39  63  25  63     0    -113.453     0.000   0.000   0.000   0.000
 N3   C4 #11     N4 #7      C5       39  63  66  64     0      -0.253     0.000   0.000   7.000   0.000
 N3   C6 #13     C5 #12     N4       39  63  64  66     0      -0.053     0.000   0.000   7.000   0.000
 N3   C6 #13     C5 #12     H4       39  63  64   5     0    -179.983     0.000   0.000   7.000   0.000
 N4   C4 #11     P1 #1      C1       66  63  25  63     0      65.904     0.000   0.000   0.000   0.000
 N4   C4 #11     N3 #6      C6       66  63  39  63     0       0.230     0.000   0.000   4.000   0.000
 N4   C4 #11     N3 #6      H6       66  63  39  23     0    -179.550     0.000   0.000   4.000   0.000
 N4   C5 #12     C6 #13     H5       66  64  63   5     0     179.851     0.000   0.000   7.000   0.000
 C1   N1 #4      C2 #9      C3       63  39  63  64     0      -0.104     0.000   0.000   4.000   0.000
 C1   N1 #4      C2 #9      H2       63  39  63   5     0     179.981     0.000   0.000   4.000   0.000
 C1   N2 #5      C3 #10     C2       63  66  64  63     0       0.192     0.000   0.000   7.000   0.000
 C1   N2 #5      C3 #10     H1       63  66  64   5     0    -179.871     0.000   0.000   7.000   0.000
 C3   C2 #9      N1 #4      H3       64  63  39  23     0     179.653     0.000   0.000   4.000   0.000
 C4   N3 #6      C6 #13     C5       63  39  63  64     0      -0.104     0.000   0.000   4.000   0.000
 C4   N3 #6      C6 #13     H5       63  39  63   5     0     179.980     0.000   0.000   4.000   0.000
 C4   N4 #7      C5 #12     C6       63  66  64  63     0       0.192     0.000   0.000   7.000   0.000
 C4   N4 #7      C5 #12     H4       63  66  64   5     0    -179.872     0.000   0.000   7.000   0.000
 C5   C6 #13     N3 #6      H6       64  63  39  23     0     179.653     0.000   0.000   4.000   0.000
 H1   C3 #10     C2 #9      H2        5  64  63   5     0      -0.082     0.000   0.000   7.000   0.000
 H2   C2 #9      N1 #4      H3        5  63  39  23     0      -0.262     0.000   0.000   4.000   0.000
 H4   C5 #12     C6 #13     H5        5  64  63   5     0      -0.080     0.000   0.000   7.000   0.000
 H5   C6 #13     N3 #6      H6        5  63  39  23     0      -0.264     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0024


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    90.765    -1.110     6.393    -7.503    91.875     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      O1 #2       3.919   -0.069    0.051   -0.120   -1.979  3.823  0.071 
 N1 #4      O2 #3       3.040    0.465    1.091   -0.626   -2.542  3.823  0.071 
 N2 #5      O1 #2       3.272   -0.025    0.262   -0.287   40.260  3.620  0.074 
 N2 #5      O2 #3       3.931   -0.061    0.025   -0.086   33.600  3.620  0.074 
 N3 #6      O1 #2       3.040    0.465    1.091   -0.626   -2.542  3.823  0.071 
 N3 #6      O2 #3       3.919   -0.069    0.051   -0.120   -1.979  3.823  0.071 
 N3 #6      N2 #5       4.127   -0.058    0.026   -0.084   -1.492  3.823  0.069 
 N4 #7      O1 #2       3.931   -0.061    0.025   -0.086   33.600  3.620  0.074 
 N4 #7      O2 #3       3.272   -0.025    0.262   -0.287   40.260  3.620  0.074 
 N4 #7      N1 #4       4.127   -0.058    0.026   -0.084   -1.492  3.823  0.069 
 N4 #7      N2 #5       4.016   -0.054    0.019   -0.073   26.098  3.620  0.072 
 C1 #8      N3 #6       3.886   -0.060    0.134   -0.194   -0.012  4.095  0.069 
 C1 #8      N4 #7       3.419    0.054    0.379   -0.325    0.223  3.955  0.063 
 C2 #9      P1 #1       3.987   -0.125    0.128   -0.252  -23.889  3.995  0.125 
 C2 #9      O2 #3       4.388   -0.048    0.017   -0.065   21.438  3.955  0.064 
 C3 #10     P1 #1       3.926   -0.124    0.156   -0.279    6.209  3.995  0.125 
 C3 #10     O1 #2       4.531   -0.042    0.011   -0.053   -5.316  3.955  0.064 
 C4 #11     N1 #4       3.886   -0.060    0.134   -0.194   -0.012  4.095  0.069 
 C4 #11     N2 #5       3.419    0.054    0.379   -0.325    0.223  3.955  0.063 
 C4 #11     C2 #9       4.839   -0.042    0.010   -0.053    0.113  4.193  0.068 
 C4 #11     C3 #10      4.577   -0.055    0.022   -0.076   -0.030  4.193  0.068 
 C5 #12     P1 #1       3.926   -0.124    0.156   -0.279    6.209  3.995  0.125 
 C5 #12     O2 #3       4.531   -0.042    0.011   -0.053   -5.316  3.955  0.064 
 C5 #12     C1 #8       4.577   -0.055    0.022   -0.076   -0.030  4.193  0.068 
 C6 #13     P1 #1       3.987   -0.125    0.128   -0.252  -23.889  3.995  0.125 
 C6 #13     O1 #2       4.388   -0.048    0.017   -0.065   21.438  3.955  0.064 
 C6 #13     C1 #8       4.839   -0.042    0.010   -0.053    0.113  4.193  0.068 
 H1 #14     N1 #4       3.223    0.002    0.126   -0.124    0.379  3.633  0.028 
 H1 #14     C1 #8       3.181    0.055    0.209   -0.154   -0.064  3.793  0.025 
 H2 #15     N2 #5       3.324   -0.033    0.040   -0.073   -6.259  3.368  0.034 
 H2 #15     C1 #8       3.258    0.027    0.159   -0.132   -0.062  3.793  0.025 
 H2 #15     H1 #14      2.772   -0.016    0.051   -0.068    1.985  2.970  0.022 
 H3 #16     P1 #1       3.022   -0.060    0.125   -0.185   28.107  3.174  0.067 
 H3 #16     C3 #10      3.161   -0.022    0.079   -0.101    1.617  3.403  0.031 
 H3 #16     H2 #15      2.589   -0.015    0.054   -0.069    3.822  2.792  0.021 
 H4 #17     N3 #6       3.223    0.002    0.126   -0.124    0.379  3.633  0.028 
 H4 #17     C4 #11      3.181    0.055    0.209   -0.154   -0.064  3.793  0.025 
 H5 #18     N4 #7       3.324   -0.033    0.040   -0.073   -6.259  3.368  0.034 
 H5 #18     C4 #11      3.258    0.027    0.159   -0.132   -0.062  3.793  0.025 
 H5 #18     H4 #17      2.772   -0.016    0.051   -0.068    1.985  2.970  0.022 
 H6 #19     P1 #1       3.022   -0.060    0.125   -0.185   28.107  3.174  0.067 
 H6 #19     C5 #12      3.161   -0.022    0.079   -0.101    1.617  3.403  0.031 
 H6 #19     H5 #18      2.589   -0.015    0.054   -0.069    3.822  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAZGOG

 RING  1 HAS   4 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
      PI PAIR ON SP2-N           7
 SUBRING  2 has  2 PI electrons
       PI PAIR ON O OR S           6
 SUBRING  3 has  2 PI electrons
 SUBRING  4 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    O3 #4         6
 O4 #5         7    O5 #6         6    N1 #7        43    C1 #8         3
 C2 #9        22    C3 #10        1    C4 #11        1    C5 #12        1
 C6 #13        1    C7 #14        1    C8 #15        1    C9 #16        1
 C10 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    O3 #4       OR  
 O4 #5       O=CO   O5 #6       OC=O   N1 #7       NSO2   C1 #8       COO 
 C2 #9       CR3R   C3 #10      CR     C4 #11      CR     C5 #12      CR  
 C6 #13      CR     C7 #14      CR     C8 #15      CR     C9 #16      CR  
 C10 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    O1 #2     -0.650    O2 #3     -0.650    O3 #4     -0.065
 O4 #5     -0.570    O5 #6     -0.430    N1 #7     -0.452    C1 #8      0.720
 C2 #9      0.284    C3 #10     0.095    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.280    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.105    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    O5 #6      0.000    N1 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.41242
 
 Bond Stretching          3.88832
 Angle Bending           15.85752
 Out-of-Plane Bending     0.00016
 Stretch-Bend            -0.29658
 Bond Torsion
     Rotatable Bonds      0.21769
     Ring Bonds          15.81310
     Total Torsion       16.03079
 Nonbonded
     vdW Repulsion       60.57493
     vdW Attraction     -39.83848
     Net vdW             20.73645
 Electrostatic          -27.80425
 
     RMS gradient =  1.82E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.446    1.450   -0.004     0.012    10.748
 S1 #1      O2 #3         18   32     0      1.447    1.450   -0.003     0.009    10.748
 S1 #1      N1 #7         18   43     0      1.714    1.710    0.004     0.003     3.301
 S1 #1      C10 #17       18    1     0      1.787    1.772    0.015     0.054     3.258
 O3 #4      N1 #7          6   43     0      1.431    1.426    0.005     0.008     3.937
 O3 #4      C2 #9          6   22     0      1.434    1.433    0.001     0.001     4.556
 O4 #5      C1 #8          7    3     0      1.223    1.222    0.001     0.001    12.950
 O5 #6      C1 #8          6    3     0      1.372    1.355    0.017     0.115     5.801
 O5 #6      C6 #13         6    1     0      1.453    1.418    0.035     0.419     5.047
 N1 #7      C2 #9         43   22     0      1.470    1.466    0.004     0.004     4.070
 C1 #8      C2 #9          3   22     0      1.483    1.465    0.018     0.103     4.593
 C2 #9      C3 #10        22    1     0      1.510    1.482    0.028     0.229     4.286
 C3 #10     C4 #11         1    1     0      1.550    1.508    0.042     0.486     4.258
 C3 #10     C7 #14         1    1     0      1.560    1.508    0.052     0.747     4.258
 C3 #10     C10 #17        1    1     0      1.523    1.508    0.015     0.063     4.258
 C4 #11     C5 #12         1    1     0      1.539    1.508    0.031     0.269     4.258
 C4 #11     H1 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #11     H2 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #12     C6 #13         1    1     0      1.538    1.508    0.030     0.258     4.258
 C5 #12     H3 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #12     H4 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #13     C7 #14         1    1     0      1.546    1.508    0.038     0.402     4.258
 C6 #13     H5 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #14     C8 #15         1    1     0      1.547    1.508    0.039     0.422     4.258
 C7 #14     C9 #16         1    1     0      1.538    1.508    0.030     0.259     4.258
 C8 #15     H6 #23         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     H7 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H8 #25         1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #16     H9 #26         1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #16     H10 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #16     H11 #28        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C10 #17    H12 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #17    H13 #30        1    5     0      1.091    1.093   -0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.8883


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.098    120.924      1.174      0.047      1.569
 O1   S1 #1      N1    32   18   43    0     109.861    108.548      1.313      0.059      1.569
 O1   S1 #1      C10   32   18    1    0     108.421    107.066      1.355      0.058      1.446
 O2   S1 #1      N1    32   18   43    0     108.384    108.548     -0.164      0.001      1.569
 O2   S1 #1      C10   32   18    1    0     107.883    107.066      0.817      0.021      1.446
 N1   S1 #1      C10   43   18    1    0      97.344     98.014     -0.670      0.014      1.449
 N1   O3 #4      C2    43    6   22    3      61.706     57.087      4.619      0.126      0.279
 C1   O5 #6      C6     3    6    1    0     120.922    108.055     12.867      3.049      0.923
 S1   N1 #7      O3    18   43    6    0     105.962    104.311      1.651      0.099      1.673
 S1   N1 #7      C2    18   43   22    0     108.753    112.379     -3.626      0.346      1.171
 O3   N1 #7      C2     6   43   22    3      59.248     54.827      4.421      0.116      0.279
 O4   C1 #8      O5     7    3    6    0     122.129    124.425     -2.296      0.136      1.155
 O4   C1 #8      C2     7    3   22    0     123.604    121.851      1.753      0.073      1.093
 O5   C1 #8      C2     6    3   22    0     114.266    110.826      3.440      0.323      1.276
 O3   C2 #9      N1     6   22   43    3      59.046     68.138     -9.092      0.345      0.179
 O3   C2 #9      C1     6   22    3    0     115.741    113.646      2.095      0.112      1.184
 O3   C2 #9      C3     6   22    1    0     115.761    113.545      2.216      0.125      1.179
 N1   C2 #9      C1    43   22    3    0     114.880    109.441      5.439      0.701      1.124
 N1   C2 #9      C3    43   22    1    0     114.162    114.899     -0.737      0.012      1.014
 C1   C2 #9      C3     3   22    1    0     121.514    121.424      0.090      0.000      0.836
 C2   C3 #10     C4    22    1    1    0     107.120    110.125     -3.005      0.202      1.001
 C2   C3 #10     C7    22    1    1    0     108.435    110.125     -1.690      0.063      1.001
 C2   C3 #10     C10   22    1    1    0     107.705    110.125     -2.420      0.131      1.001
 C4   C3 #10     C7     1    1    1    0     102.643    109.608     -6.965      0.949      0.851
 C4   C3 #10     C10    1    1    1    0     112.692    109.608      3.084      0.174      0.851
 C7   C3 #10     C10    1    1    1    0     117.724    109.608      8.116      1.159      0.851
 C3   C4 #11     C5     1    1    1    0     104.723    109.608     -4.885      0.460      0.851
 C3   C4 #11     H1     1    1    5    0     112.705    110.549      2.156      0.064      0.636
 C3   C4 #11     H2     1    1    5    0     111.576    110.549      1.027      0.015      0.636
 C5   C4 #11     H1     1    1    5    0     110.814    110.549      0.265      0.001      0.636
 C5   C4 #11     H2     1    1    5    0     110.054    110.549     -0.495      0.003      0.636
 H1   C4 #11     H2     5    1    5    0     107.012    108.836     -1.824      0.038      0.516
 C4   C5 #12     C6     1    1    1    0     104.818    109.608     -4.790      0.442      0.851
 C4   C5 #12     H3     1    1    5    0     111.092    110.549      0.543      0.004      0.636
 C4   C5 #12     H4     1    1    5    0     109.503    110.549     -1.046      0.015      0.636
 C6   C5 #12     H3     1    1    5    0     112.209    110.549      1.660      0.038      0.636
 C6   C5 #12     H4     1    1    5    0     111.020    110.549      0.471      0.003      0.636
 H3   C5 #12     H4     5    1    5    0     108.180    108.836     -0.656      0.005      0.516
 O5   C6 #13     C5     6    1    1    0     108.427    108.133      0.294      0.002      0.992
 O5   C6 #13     C7     6    1    1    0     111.760    108.133      3.627      0.279      0.992
 O5   C6 #13     H5     6    1    5    0     107.076    108.577     -1.501      0.039      0.781
 C5   C6 #13     C7     1    1    1    0     104.917    109.608     -4.691      0.424      0.851
 C5   C6 #13     H5     1    1    5    0     111.669    110.549      1.120      0.017      0.636
 C7   C6 #13     H5     1    1    5    0     112.972    110.549      2.423      0.080      0.636
 C3   C7 #14     C6     1    1    1    0      97.169    109.608    -12.439      3.137      0.851
 C3   C7 #14     C8     1    1    1    0     113.705    109.608      4.097      0.304      0.851
 C3   C7 #14     C9     1    1    1    0     116.061    109.608      6.453      0.742      0.851
 C6   C7 #14     C8     1    1    1    0     110.790    109.608      1.182      0.026      0.851
 C6   C7 #14     C9     1    1    1    0     112.400    109.608      2.792      0.143      0.851
 C8   C7 #14     C9     1    1    1    0     106.629    109.608     -2.979      0.169      0.851
 C7   C8 #15     H6     1    1    5    0     111.226    110.549      0.677      0.006      0.636
 C7   C8 #15     H7     1    1    5    0     113.686    110.549      3.137      0.134      0.636
 C7   C8 #15     H8     1    1    5    0     110.371    110.549     -0.178      0.000      0.636
 H6   C8 #15     H7     5    1    5    0     107.208    108.836     -1.628      0.030      0.516
 H6   C8 #15     H8     5    1    5    0     107.228    108.836     -1.608      0.030      0.516
 H7   C8 #15     H8     5    1    5    0     106.808    108.836     -2.028      0.047      0.516
 C7   C9 #16     H9     1    1    5    0     110.294    110.549     -0.255      0.001      0.636
 C7   C9 #16     H10    1    1    5    0     110.959    110.549      0.410      0.002      0.636
 C7   C9 #16     H11    1    1    5    0     113.958    110.549      3.409      0.158      0.636
 H9   C9 #16     H10    5    1    5    0     107.115    108.836     -1.721      0.034      0.516
 H9   C9 #16     H11    5    1    5    0     106.710    108.836     -2.126      0.052      0.516
 H10  C9 #16     H11    5    1    5    0     107.483    108.836     -1.353      0.021      0.516
 S1   C10 #17    C3    18    1    1    0     106.686    109.315     -2.629      0.169      1.093
 S1   C10 #17    H12   18    1    5    0     106.342    106.855     -0.513      0.004      0.663
 S1   C10 #17    H13   18    1    5    0     108.973    106.855      2.118      0.064      0.663
 C3   C10 #17    H12    1    1    5    0     111.153    110.549      0.604      0.005      0.636
 C3   C10 #17    H13    1    1    5    0     114.454    110.549      3.905      0.207      0.636
 H12  C10 #17    H13    5    1    5    0     108.885    108.836      0.049      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    15.8575


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.098      1.174     -0.004     -0.005      0.404
 O2   S1 #1      O1    32   18   32    0     122.098      1.174     -0.003     -0.004      0.404
 O1   S1 #1      N1    32   18   43    0     109.861      1.313     -0.004     -0.005      0.384
 N1   S1 #1      O1    43   18   32    0     109.861      1.313      0.004      0.003      0.281
 O1   S1 #1      C10   32   18    1    0     108.421      1.355     -0.004     -0.005      0.390
 C10  S1 #1      O1     1   18   32    0     108.421      1.355      0.015     -0.005     -0.091
 O2   S1 #1      N1    32   18   43    0     108.384     -0.164     -0.003      0.001      0.384
 N1   S1 #1      O2    43   18   32    0     108.384     -0.164      0.004      0.000      0.281
 O2   S1 #1      C10   32   18    1    0     107.883      0.817     -0.003     -0.003      0.390
 C10  S1 #1      O2     1   18   32    0     107.883      0.817      0.015     -0.003     -0.091
 N1   S1 #1      C10   43   18    1    0      97.344     -0.670      0.004     -0.004      0.607
 C10  S1 #1      N1     1   18   43    0      97.344     -0.670      0.015      0.000     -0.008
 N1   O3 #4      C2    43    6   22    5      61.706      4.619      0.005      0.019      0.300
 C2   O3 #4      N1    22    6   43    5      61.706      4.619      0.001      0.005      0.300
 C1   O5 #6      C6     3    6    1    0     120.922     12.867      0.017      0.137      0.252
 C6   O5 #6      C1     1    6    3    0     120.922     12.867      0.035     -0.174     -0.153
 S1   N1 #7      O3    18   43    6    0     105.962      1.651      0.004      0.007      0.500
 O3   N1 #7      S1     6   43   18    0     105.962      1.651      0.005      0.007      0.300
 S1   N1 #7      C2    18   43   22    0     108.753     -3.626      0.004     -0.016      0.500
 C2   N1 #7      S1    22   43   18    0     108.753     -3.626      0.004     -0.010      0.300
 O3   N1 #7      C2     6   43   22    5      59.248      4.421      0.005      0.018      0.300
 C2   N1 #7      O3    22   43    6    5      59.248      4.421      0.004      0.013      0.300
 O4   C1 #8      O5     7    3    6    0     122.129     -2.296      0.001     -0.004      0.578
 O5   C1 #8      O4     6    3    7    0     122.129     -2.296      0.017     -0.048      0.494
 O4   C1 #8      C2     7    3   22    0     123.604      1.753      0.001      0.001      0.300
 C2   C1 #8      O4    22    3    7    0     123.604      1.753      0.018      0.024      0.300
 O5   C1 #8      C2     6    3   22    0     114.266      3.440      0.017      0.044      0.300
 C2   C1 #8      O5    22    3    6    0     114.266      3.440      0.018      0.047      0.300
 O3   C2 #9      N1     6   22   43    5      59.046     -9.092      0.001     -0.010      0.300
 N1   C2 #9      O3    43   22    6    5      59.046     -9.092      0.004     -0.026      0.300
 O3   C2 #9      C1     6   22    3    0     115.741      2.095      0.001      0.002      0.300
 C1   C2 #9      O3     3   22    6    0     115.741      2.095      0.018      0.028      0.300
 O3   C2 #9      C3     6   22    1    0     115.761      2.216      0.001      0.002      0.300
 C3   C2 #9      O3     1   22    6    0     115.761      2.216      0.028      0.047      0.300
 N1   C2 #9      C1    43   22    3    0     114.880      5.439      0.004      0.015      0.300
 C1   C2 #9      N1     3   22   43    0     114.880      5.439      0.018      0.074      0.300
 N1   C2 #9      C3    43   22    1    0     114.162     -0.737      0.004     -0.002      0.300
 C3   C2 #9      N1     1   22   43    0     114.162     -0.737      0.028     -0.016      0.300
 C1   C2 #9      C3     3   22    1    0     121.514      0.090      0.018      0.001      0.300
 C3   C2 #9      C1     1   22    3    0     121.514      0.090      0.028      0.002      0.300
 C2   C3 #10     C4    22    1    1    0     107.120     -3.005      0.028     -0.063      0.300
 C4   C3 #10     C2     1    1   22    0     107.120     -3.005      0.042     -0.094      0.300
 C2   C3 #10     C7    22    1    1    0     108.435     -1.690      0.028     -0.036      0.300
 C7   C3 #10     C2     1    1   22    0     108.435     -1.690      0.052     -0.066      0.300
 C2   C3 #10     C10   22    1    1    0     107.705     -2.420      0.028     -0.051      0.300
 C10  C3 #10     C2     1    1   22    0     107.705     -2.420      0.015     -0.027      0.300
 C4   C3 #10     C7     1    1    1    0     102.643     -6.965      0.042     -0.150      0.206
 C7   C3 #10     C4     1    1    1    0     102.643     -6.965      0.052     -0.187      0.206
 C4   C3 #10     C10    1    1    1    0     112.692      3.084      0.042      0.066      0.206
 C10  C3 #10     C4     1    1    1    0     112.692      3.084      0.015      0.023      0.206
 C7   C3 #10     C10    1    1    1    0     117.724      8.116      0.052      0.218      0.206
 C10  C3 #10     C7     1    1    1    0     117.724      8.116      0.015      0.061      0.206
 C3   C4 #11     C5     1    1    1    0     104.723     -4.885      0.042     -0.105      0.206
 C5   C4 #11     C3     1    1    1    0     104.723     -4.885      0.031     -0.077      0.206
 C3   C4 #11     H1     1    1    5    0     112.705      2.156      0.042      0.051      0.227
 H1   C4 #11     C3     5    1    1    0     112.705      2.156      0.003      0.001      0.070
 C3   C4 #11     H2     1    1    5    0     111.576      1.027      0.042      0.024      0.227
 H2   C4 #11     C3     5    1    1    0     111.576      1.027      0.003      0.001      0.070
 C5   C4 #11     H1     1    1    5    0     110.814      0.265      0.031      0.005      0.227
 H1   C4 #11     C5     5    1    1    0     110.814      0.265      0.003      0.000      0.070
 C5   C4 #11     H2     1    1    5    0     110.054     -0.495      0.031     -0.009      0.227
 H2   C4 #11     C5     5    1    1    0     110.054     -0.495      0.003      0.000      0.070
 H1   C4 #11     H2     5    1    5    0     107.012     -1.824      0.003     -0.002      0.115
 H2   C4 #11     H1     5    1    5    0     107.012     -1.824      0.003     -0.002      0.115
 C4   C5 #12     C6     1    1    1    0     104.818     -4.790      0.031     -0.076      0.206
 C6   C5 #12     C4     1    1    1    0     104.818     -4.790      0.030     -0.074      0.206
 C4   C5 #12     H3     1    1    5    0     111.092      0.543      0.031      0.009      0.227
 H3   C5 #12     C4     5    1    1    0     111.092      0.543      0.002      0.000      0.070
 C4   C5 #12     H4     1    1    5    0     109.503     -1.046      0.031     -0.018      0.227
 H4   C5 #12     C4     5    1    1    0     109.503     -1.046      0.002      0.000      0.070
 C6   C5 #12     H3     1    1    5    0     112.209      1.660      0.030      0.028      0.227
 H3   C5 #12     C6     5    1    1    0     112.209      1.660      0.002      0.001      0.070
 C6   C5 #12     H4     1    1    5    0     111.020      0.471      0.030      0.008      0.227
 H4   C5 #12     C6     5    1    1    0     111.020      0.471      0.002      0.000      0.070
 H3   C5 #12     H4     5    1    5    0     108.180     -0.656      0.002      0.000      0.115
 H4   C5 #12     H3     5    1    5    0     108.180     -0.656      0.002      0.000      0.115
 O5   C6 #13     C5     6    1    1    0     108.427      0.294      0.035      0.011      0.417
 C5   C6 #13     O5     1    1    6    0     108.427      0.294      0.030      0.004      0.173
 O5   C6 #13     C7     6    1    1    0     111.760      3.627      0.035      0.134      0.417
 C7   C6 #13     O5     1    1    6    0     111.760      3.627      0.038      0.059      0.173
 O5   C6 #13     H5     6    1    5    0     107.076     -1.501      0.035     -0.058      0.436
 H5   C6 #13     O5     5    1    6    0     107.076     -1.501      0.002      0.000      0.013
 C5   C6 #13     C7     1    1    1    0     104.917     -4.691      0.030     -0.073      0.206
 C7   C6 #13     C5     1    1    1    0     104.917     -4.691      0.038     -0.091      0.206
 C5   C6 #13     H5     1    1    5    0     111.669      1.120      0.030      0.019      0.227
 H5   C6 #13     C5     5    1    1    0     111.669      1.120      0.002      0.000      0.070
 C7   C6 #13     H5     1    1    5    0     112.972      2.423      0.038      0.052      0.227
 H5   C6 #13     C7     5    1    1    0     112.972      2.423      0.002      0.001      0.070
 C3   C7 #14     C6     1    1    1    0      97.169    -12.439      0.052     -0.335      0.206
 C6   C7 #14     C3     1    1    1    0      97.169    -12.439      0.038     -0.242      0.206
 C3   C7 #14     C8     1    1    1    0     113.705      4.097      0.052      0.110      0.206
 C8   C7 #14     C3     1    1    1    0     113.705      4.097      0.039      0.082      0.206
 C3   C7 #14     C9     1    1    1    0     116.061      6.453      0.052      0.174      0.206
 C9   C7 #14     C3     1    1    1    0     116.061      6.453      0.030      0.100      0.206
 C6   C7 #14     C8     1    1    1    0     110.790      1.182      0.038      0.023      0.206
 C8   C7 #14     C6     1    1    1    0     110.790      1.182      0.039      0.024      0.206
 C6   C7 #14     C9     1    1    1    0     112.400      2.792      0.038      0.054      0.206
 C9   C7 #14     C6     1    1    1    0     112.400      2.792      0.030      0.043      0.206
 C8   C7 #14     C9     1    1    1    0     106.629     -2.979      0.039     -0.059      0.206
 C9   C7 #14     C8     1    1    1    0     106.629     -2.979      0.030     -0.046      0.206
 C7   C8 #15     H6     1    1    5    0     111.226      0.677      0.039      0.015      0.227
 H6   C8 #15     C7     5    1    1    0     111.226      0.677      0.002      0.000      0.070
 C7   C8 #15     H7     1    1    5    0     113.686      3.137      0.039      0.069      0.227
 H7   C8 #15     C7     5    1    1    0     113.686      3.137      0.000      0.000      0.070
 C7   C8 #15     H8     1    1    5    0     110.371     -0.178      0.039     -0.004      0.227
 H8   C8 #15     C7     5    1    1    0     110.371     -0.178      0.003      0.000      0.070
 H6   C8 #15     H7     5    1    5    0     107.208     -1.628      0.002     -0.001      0.115
 H7   C8 #15     H6     5    1    5    0     107.208     -1.628      0.000      0.000      0.115
 H6   C8 #15     H8     5    1    5    0     107.228     -1.608      0.002     -0.001      0.115
 H8   C8 #15     H6     5    1    5    0     107.228     -1.608      0.003     -0.002      0.115
 H7   C8 #15     H8     5    1    5    0     106.808     -2.028      0.000      0.000      0.115
 H8   C8 #15     H7     5    1    5    0     106.808     -2.028      0.003     -0.002      0.115
 C7   C9 #16     H9     1    1    5    0     110.294     -0.255      0.030     -0.004      0.227
 H9   C9 #16     C7     5    1    1    0     110.294     -0.255      0.004      0.000      0.070
 C7   C9 #16     H10    1    1    5    0     110.959      0.410      0.030      0.007      0.227
 H10  C9 #16     C7     5    1    1    0     110.959      0.410      0.002      0.000      0.070
 C7   C9 #16     H11    1    1    5    0     113.958      3.409      0.030      0.058      0.227
 H11  C9 #16     C7     5    1    1    0     113.958      3.409     -0.001      0.000      0.070
 H9   C9 #16     H10    5    1    5    0     107.115     -1.721      0.004     -0.002      0.115
 H10  C9 #16     H9     5    1    5    0     107.115     -1.721      0.002     -0.001      0.115
 H9   C9 #16     H11    5    1    5    0     106.710     -2.126      0.004     -0.002      0.115
 H11  C9 #16     H9     5    1    5    0     106.710     -2.126     -0.001      0.000      0.115
 H10  C9 #16     H11    5    1    5    0     107.483     -1.353      0.002     -0.001      0.115
 H11  C9 #16     H10    5    1    5    0     107.483     -1.353     -0.001      0.000      0.115
 S1   C10 #17    C3    18    1    1    0     106.686     -2.629      0.015     -0.051      0.500
 C3   C10 #17    S1     1    1   18    0     106.686     -2.629      0.015     -0.029      0.300
 S1   C10 #17    H12   18    1    5    0     106.342     -0.513      0.015     -0.004      0.218
 H12  C10 #17    S1     5    1   18    0     106.342     -0.513      0.003      0.000      0.121
 S1   C10 #17    H13   18    1    5    0     108.973      2.118      0.015      0.018      0.218
 H13  C10 #17    S1     5    1   18    0     108.973      2.118     -0.002     -0.001      0.121
 C3   C10 #17    H12    1    1    5    0     111.153      0.604      0.015      0.005      0.227
 H12  C10 #17    C3     5    1    1    0     111.153      0.604      0.003      0.000      0.070
 C3   C10 #17    H13    1    1    5    0     114.454      3.905      0.015      0.033      0.227
 H13  C10 #17    C3     5    1    1    0     114.454      3.905     -0.002     -0.001      0.070
 H12  C10 #17    H13    5    1    5    0     108.885      0.049      0.003      0.000      0.115
 H13  C10 #17    H12    5    1    5    0     108.885      0.049     -0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2966


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   O3   C2 #9         18 43  6 22       -56.987       0.000      0.000
 S1   N1   C2   O3 #4         18 43 22  6        58.366       0.000      0.000
 O3   N1   C2   S1 #1          6 43 22 18       -69.739       0.000      0.000
 O4   C1   O5   C2 #9          7  3  6 22        -0.138       0.000      0.130
 O4   C1   C2   O5 #6          7  3 22  6         0.140       0.000      0.130
 O5   C1   C2   O4 #5          6  3 22  7        -0.128       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0002


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #7      O3 #4      C2       18  43   6  22     0     102.645     0.221   0.000   0.000   0.274
 S1   N1 #7      C2 #9      O3       18  43  22   6     0     -97.813     0.208   0.000   0.000   0.297
 S1   N1 #7      C2 #9      C1       18  43  22   3     0     155.922     0.103   0.000   0.000   0.297
 S1   N1 #7      C2 #9      C3       18  43  22   1     5       8.829     0.281   0.000   0.000   0.297
 S1   C10 #17    C3 #10     C2       18   1   1  22     5      23.710     1.055   0.200  -0.800   1.500
 S1   C10 #17    C3 #10     C4       18   1   1   1     0     141.642     0.214   0.000   0.000   0.300
 S1   C10 #17    C3 #10     C7       18   1   1   1     0     -99.164     0.219   0.000   0.000   0.300
 O1   S1 #1      N1 #7      O3       32  18  43   6     0      55.730     0.004   0.000   0.000   0.350
 O1   S1 #1      N1 #7      C2       32  18  43  22     0     118.051     0.349   0.000   0.000   0.350
 O1   S1 #1      C10 #17    C3       32  18   1   1     0    -131.272     0.092   0.000   0.000   0.100
 O1   S1 #1      C10 #17    H12      32  18   1   5     0     -12.555     0.375   0.000   0.585   0.388
 O1   S1 #1      C10 #17    H13      32  18   1   5     0     104.670     0.876   0.000   0.585   0.388
 O2   S1 #1      N1 #7      O3       32  18  43   6     0    -168.593     0.030   0.000   0.000   0.350
 O2   S1 #1      N1 #7      C2       32  18  43  22     0    -106.273     0.307   0.000   0.000   0.350
 O2   S1 #1      C10 #17    C3       32  18   1   1     0      94.624     0.062   0.000   0.000   0.100
 O2   S1 #1      C10 #17    H12      32  18   1   5     0    -146.659     0.404   0.000   0.585   0.388
 O2   S1 #1      C10 #17    H13      32  18   1   5     0     -29.434     0.341   0.000   0.585   0.388
 O3   N1 #7      S1 #1      C10       6  43  18   1     0     -56.933     0.002   0.000   0.000   0.350
 O3   N1 #7      C2 #9      C1        6  43  22   3     0    -106.265     0.260   0.000   0.000   0.297
 O3   N1 #7      C2 #9      C3        6  43  22   1     0     106.642     0.262   0.000   0.000   0.297
 O3   C2 #9      C1 #8      O4        6  22   3   7     0     -24.503     0.326   0.000   0.400   0.400
 O3   C2 #9      C1 #8      O5        6  22   3   6     0     155.344     0.000   0.000   0.000   0.000
 O3   C2 #9      C3 #10     C4        6  22   1   1     0     -77.235     0.045   0.000   0.000   0.236
 O3   C2 #9      C3 #10     C7        6  22   1   1     0     172.639     0.009   0.000   0.000   0.236
 O3   C2 #9      C3 #10     C10       6  22   1   1     0      44.236     0.038   0.000   0.000   0.236
 O4   C1 #8      O5 #6      C6        7   3   6   1     0     170.873     0.133   0.682   7.184  -0.935
 O4   C1 #8      C2 #9      N1        7   3  22  43     0      41.554     0.262   0.000   0.400   0.400
 O4   C1 #8      C2 #9      C3        7   3  22   1     0    -173.998     0.014   0.000   0.400   0.400
 O5   C1 #8      C2 #9      N1        6   3  22  43     0    -138.600     0.000   0.000   0.000   0.000
 O5   C1 #8      C2 #9      C3        6   3  22   1     0       5.849     0.000   0.000   0.000   0.000
 O5   C6 #13     C5 #12     C4        6   1   1   1     0      93.031     1.702  -0.688   1.757   0.477
 O5   C6 #13     C5 #12     H3        6   1   1   5     0     -27.638    -0.229  -0.654   1.072   0.279
 O5   C6 #13     C5 #12     H4        6   1   1   5     0    -148.830     0.388  -0.654   1.072   0.279
 O5   C6 #13     C7 #14     C3        6   1   1   1     0     -71.152     1.158  -0.688   1.757   0.477
 O5   C6 #13     C7 #14     C8        6   1   1   1     0     170.087     0.078  -0.688   1.757   0.477
 O5   C6 #13     C7 #14     C9        6   1   1   1     0      50.905     0.524  -0.688   1.757   0.477
 N1   S1 #1      C10 #17    C3       43  18   1   1     5     -17.445     0.090   0.000   0.000   0.112
 N1   S1 #1      C10 #17    H12      43  18   1   5     0     101.271    -0.302   0.000  -0.412   0.121
 N1   S1 #1      C10 #17    H13      43  18   1   5     0    -141.504    -0.073   0.000  -0.412   0.121
 N1   O3 #4      C2 #9      C1       43   6  22   3     0     104.800     0.184   0.000   0.000   0.217
 N1   O3 #4      C2 #9      C3       43   6  22   1     0    -103.918     0.181   0.000   0.000   0.217
 N1   C2 #9      C3 #10     C4       43  22   1   1     0    -143.065     0.160   0.000   0.000   0.236
 N1   C2 #9      C3 #10     C7       43  22   1   1     0     106.809     0.209   0.000   0.000   0.236
 N1   C2 #9      C3 #10     C10      43  22   1   1     5     -21.593     0.168   0.000   0.000   0.236
 C1   O5 #6      C6 #13     C5        3   6   1   1     0     -69.228    -0.352  -0.547   0.000   0.320
 C1   O5 #6      C6 #13     C7        3   6   1   1     0      45.932    -0.422  -0.547   0.000   0.320
 C1   O5 #6      C6 #13     H5        3   6   1   5     0     170.141    -0.016   0.572   0.000  -0.304
 C1   C2 #9      C3 #10     C4        3  22   1   1     0      72.254     0.023   0.000   0.000   0.236
 C1   C2 #9      C3 #10     C7        3  22   1   1     0     -37.872     0.071   0.000   0.000   0.236
 C1   C2 #9      C3 #10     C10       3  22   1   1     0    -166.275     0.029   0.000   0.000   0.236
 C2   N1 #7      S1 #1      C10      22  43  18   1     5       5.388     0.138   0.000   0.000   0.141
 C2   C1 #8      O5 #6      C6       22   3   6   1     0      -8.976     0.134   0.000   5.500   0.000
 C2   C3 #10     C4 #11     C5       22   1   1   1     0     -80.212     0.076   0.000   0.000   0.300
 C2   C3 #10     C4 #11     H1       22   1   1   5     0      40.333     0.073   0.000   0.000   0.300
 C2   C3 #10     C4 #11     H2       22   1   1   5     0     160.765     0.070   0.000   0.000   0.300
 C2   C3 #10     C7 #14     C6       22   1   1   1     0      64.611     0.004   0.000   0.000   0.300
 C2   C3 #10     C7 #14     C8       22   1   1   1     0    -178.906     0.000   0.000   0.000   0.300
 C2   C3 #10     C7 #14     C9       22   1   1   1     0     -54.667     0.006   0.000   0.000   0.300
 C2   C3 #10     C10 #17    H12      22   1   1   5     0     -91.818     0.164   0.000   0.000   0.300
 C2   C3 #10     C10 #17    H13      22   1   1   5     0     144.319     0.194   0.000   0.000   0.300
 C3   C4 #11     C5 #12     C6        1   1   1   1     5      -4.772     1.248   0.144  -0.547   1.126
 C3   C4 #11     C5 #12     H3        1   1   1   5     0     116.634    -0.065   0.639  -0.630   0.264
 C3   C4 #11     C5 #12     H4        1   1   1   5     0    -123.936    -0.031   0.639  -0.630   0.264
 C3   C7 #14     C6 #13     C5        1   1   1   1     5      46.142    -0.021   0.144  -0.547   1.126
 C3   C7 #14     C6 #13     H5        1   1   1   5     0     168.011     0.005   0.639  -0.630   0.264
 C3   C7 #14     C8 #15     H6        1   1   1   5     0      71.028    -0.119   0.639  -0.630   0.264
 C3   C7 #14     C8 #15     H7        1   1   1   5     0     -50.101     0.171   0.639  -0.630   0.264
 C3   C7 #14     C8 #15     H8        1   1   1   5     0    -170.082     0.003   0.639  -0.630   0.264
 C3   C7 #14     C9 #16     H9        1   1   1   5     0     169.452     0.004   0.639  -0.630   0.264
 C3   C7 #14     C9 #16     H10       1   1   1   5     0     -72.016    -0.127   0.639  -0.630   0.264
 C3   C7 #14     C9 #16     H11       1   1   1   5     0      49.468     0.183   0.639  -0.630   0.264
 C4   C3 #10     C7 #14     C6        1   1   1   1     5     -48.516    -0.089   0.144  -0.547   1.126
 C4   C3 #10     C7 #14     C8        1   1   1   1     0      67.966     0.670   0.103   0.681   0.332
 C4   C3 #10     C7 #14     C9        1   1   1   1     0    -167.795     0.064   0.103   0.681   0.332
 C4   C3 #10     C10 #17    H12       1   1   1   5     0      26.114     0.643   0.639  -0.630   0.264
 C4   C3 #10     C10 #17    H13       1   1   1   5     0     -97.749    -0.158   0.639  -0.630   0.264
 C4   C5 #12     C6 #13     C7        1   1   1   1     5     -26.516     0.693   0.144  -0.547   1.126
 C4   C5 #12     C6 #13     H5        1   1   1   5     0    -149.230     0.017   0.639  -0.630   0.264
 C5   C4 #11     C3 #10     C7        1   1   1   1     5      33.881     0.411   0.144  -0.547   1.126
 C5   C4 #11     C3 #10     C10       1   1   1   1     0     161.512     0.143   0.103   0.681   0.332
 C5   C6 #13     C7 #14     C8        1   1   1   1     0     -72.619     0.722   0.103   0.681   0.332
 C5   C6 #13     C7 #14     C9        1   1   1   1     0     168.199     0.060   0.103   0.681   0.332
 C6   C5 #12     C4 #11     H1        1   1   1   5     0    -126.564    -0.021   0.639  -0.630   0.264
 C6   C5 #12     C4 #11     H2        1   1   1   5     0     115.273    -0.072   0.639  -0.630   0.264
 C6   C7 #14     C3 #10     C10       1   1   1   1     0    -172.886     0.022   0.103   0.681   0.332
 C6   C7 #14     C8 #15     H6        1   1   1   5     0     179.237     0.000   0.639  -0.630   0.264
 C6   C7 #14     C8 #15     H7        1   1   1   5     0      58.108     0.035   0.639  -0.630   0.264
 C6   C7 #14     C8 #15     H8        1   1   1   5     0     -61.873    -0.019   0.639  -0.630   0.264
 C6   C7 #14     C9 #16     H9        1   1   1   5     0      58.853     0.024   0.639  -0.630   0.264
 C6   C7 #14     C9 #16     H10       1   1   1   5     0     177.385     0.000   0.639  -0.630   0.264
 C6   C7 #14     C9 #16     H11       1   1   1   5     0     -61.132    -0.009   0.639  -0.630   0.264
 C7   C3 #10     C4 #11     H1        1   1   1   5     0     154.425     0.016   0.639  -0.630   0.264
 C7   C3 #10     C4 #11     H2        1   1   1   5     0     -85.143    -0.180   0.639  -0.630   0.264
 C7   C3 #10     C10 #17    H12       1   1   1   5     0     145.308     0.017   0.639  -0.630   0.264
 C7   C3 #10     C10 #17    H13       1   1   1   5     0      21.445     0.722   0.639  -0.630   0.264
 C7   C6 #13     C5 #12     H3        1   1   1   5     0    -147.185     0.017   0.639  -0.630   0.264
 C7   C6 #13     C5 #12     H4        1   1   1   5     0      91.623    -0.176   0.639  -0.630   0.264
 C8   C7 #14     C3 #10     C10       1   1   1   1     0     -56.403     0.555   0.103   0.681   0.332
 C8   C7 #14     C6 #13     H5        1   1   1   5     0      49.249     0.187   0.639  -0.630   0.264
 C8   C7 #14     C9 #16     H9        1   1   1   5     0     -62.732    -0.031   0.639  -0.630   0.264
 C8   C7 #14     C9 #16     H10       1   1   1   5     0      55.800     0.071   0.639  -0.630   0.264
 C8   C7 #14     C9 #16     H11       1   1   1   5     0     177.283     0.000   0.639  -0.630   0.264
 C9   C7 #14     C3 #10     C10       1   1   1   1     0      67.836     0.669   0.103   0.681   0.332
 C9   C7 #14     C6 #13     H5        1   1   1   5     0     -69.932    -0.109   0.639  -0.630   0.264
 C9   C7 #14     C8 #15     H6        1   1   1   5     0     -58.162     0.034   0.639  -0.630   0.264
 C9   C7 #14     C8 #15     H7        1   1   1   5     0    -179.290     0.000   0.639  -0.630   0.264
 C9   C7 #14     C8 #15     H8        1   1   1   5     0      60.729    -0.004   0.639  -0.630   0.264
 C10  C3 #10     C4 #11     H1        1   1   1   5     0     -77.944    -0.162   0.639  -0.630   0.264
 C10  C3 #10     C4 #11     H2        1   1   1   5     0      42.488     0.319   0.639  -0.630   0.264
 H1   C4 #11     C5 #12     H3        5   1   1   5     0      -5.158     0.581   0.284  -1.386   0.314
 H1   C4 #11     C5 #12     H4        5   1   1   5     0     114.272    -0.761   0.284  -1.386   0.314
 H2   C4 #11     C5 #12     H3        5   1   1   5     0    -123.321    -0.592   0.284  -1.386   0.314
 H2   C4 #11     C5 #12     H4        5   1   1   5     0      -3.890     0.588   0.284  -1.386   0.314
 H3   C5 #12     C6 #13     H5        5   1   1   5     0      90.101    -1.086   0.284  -1.386   0.314
 H4   C5 #12     C6 #13     H5        5   1   1   5     0     -31.091     0.042   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    16.0308


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -6.850    20.736    60.575   -39.838   -27.804     0.218

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O1 #2       2.896    0.390    1.003   -0.614    3.572  3.590  0.076 
 O3 #4      O2 #3       3.749   -0.071    0.044   -0.115    2.770  3.590  0.076 
 O4 #5      S1 #1       4.577   -0.064    0.011   -0.074  -54.526  3.784  0.130 
 O4 #5      O3 #4       2.838    0.406    1.029   -0.623    3.195  3.526  0.076 
 O5 #6      O3 #4       3.647   -0.074    0.056   -0.130    1.883  3.558  0.076 
 N1 #7      O4 #5       2.916    0.573    1.249   -0.675   21.636  3.717  0.070 
 N1 #7      O5 #6       3.598   -0.067    0.117   -0.184   13.269  3.742  0.071 
 C1 #8      S1 #1       3.927   -0.134    0.165   -0.299   60.093  3.990  0.135 
 C2 #9      O1 #2       3.569   -0.052    0.162   -0.214  -12.705  3.823  0.068 
 C2 #9      O2 #3       3.446   -0.019    0.249   -0.269  -13.152  3.823  0.068 
 C3 #10     O1 #2       3.720   -0.068    0.089   -0.157   -4.079  3.795  0.069 
 C3 #10     O2 #3       3.386   -0.005    0.284   -0.290   -4.475  3.795  0.069 
 C3 #10     O4 #5       3.742   -0.067    0.068   -0.134   -3.557  3.747  0.067 
 C3 #10     O5 #6       2.839    1.004    1.858   -0.853   -3.521  3.771  0.068 
 C4 #11     S1 #1       3.969   -0.135    0.134   -0.269    0.000  3.968  0.135 
 C4 #11     O3 #4       3.118    0.213    0.681   -0.467    0.000  3.771  0.068 
 C4 #11     O4 #5       4.256   -0.045    0.013   -0.058    0.000  3.747  0.067 
 C4 #11     O5 #6       3.169    0.145    0.565   -0.420    0.000  3.771  0.068 
 C4 #11     N1 #7       3.709   -0.061    0.138   -0.198    0.000  3.914  0.070 
 C4 #11     C1 #8       3.188    0.362    0.917   -0.555    0.000  3.961  0.068 
 C5 #12     O3 #4       4.025   -0.059    0.029   -0.089    0.000  3.771  0.068 
 C5 #12     O4 #5       4.097   -0.053    0.021   -0.074    0.000  3.747  0.067 
 C5 #12     N1 #7       4.486   -0.045    0.012   -0.057    0.000  3.914  0.070 
 C5 #12     C1 #8       3.048    0.743    1.485   -0.741    0.000  3.961  0.068 
 C5 #12     C2 #9       3.042    0.763    1.512   -0.750    0.000  3.961  0.068 
 C6 #13     S1 #1       4.734   -0.071    0.013   -0.084   25.906  3.968  0.135 
 C6 #13     O3 #4       4.074   -0.057    0.025   -0.082   -1.465  3.771  0.068 
 C6 #13     O4 #5       3.584   -0.061    0.117   -0.178  -10.938  3.747  0.067 
 C6 #13     N1 #7       4.049   -0.067    0.045   -0.112  -10.252  3.914  0.070 
 C6 #13     C2 #9       2.738    2.745    4.216   -1.470    7.105  3.961  0.068 
 C7 #14     S1 #1       3.636   -0.074    0.403   -0.476    0.000  3.968  0.135 
 C7 #14     O2 #3       3.792   -0.069    0.070   -0.139    0.000  3.795  0.069 
 C7 #14     O3 #4       3.815   -0.067    0.059   -0.126    0.000  3.771  0.068 
 C7 #14     O4 #5       4.125   -0.052    0.019   -0.071    0.000  3.747  0.067 
 C7 #14     N1 #7       3.453    0.014    0.331   -0.316    0.000  3.914  0.070 
 C7 #14     C1 #8       2.925    1.289    2.254   -0.965    0.000  3.961  0.068 
 C8 #15     S1 #1       4.515   -0.090    0.025   -0.115    0.000  3.968  0.135 
 C8 #15     O5 #6       3.833   -0.067    0.055   -0.122    0.000  3.771  0.068 
 C8 #15     C1 #8       4.436   -0.049    0.015   -0.064    0.000  3.961  0.068 
 C8 #15     C2 #9       3.897   -0.067    0.083   -0.151    0.000  3.961  0.068 
 C8 #15     C4 #11      3.007    0.829    1.608   -0.779    0.000  3.938  0.068 
 C8 #15     C5 #12      3.036    0.722    1.453   -0.732    0.000  3.938  0.068 
 C9 #16     S1 #1       3.637   -0.074    0.401   -0.476    0.000  3.968  0.135 
 C9 #16     O2 #3       3.255    0.080    0.455   -0.375    0.000  3.795  0.069 
 C9 #16     O3 #4       4.315   -0.044    0.012   -0.056    0.000  3.771  0.068 
 C9 #16     O4 #5       4.237   -0.046    0.013   -0.059    0.000  3.747  0.067 
 C9 #16     O5 #6       2.925    0.662    1.368   -0.706    0.000  3.771  0.068 
 C9 #16     N1 #7       3.449    0.016    0.335   -0.318    0.000  3.914  0.070 
 C9 #16     C1 #8       3.241    0.265    0.764   -0.499    0.000  3.961  0.068 
 C9 #16     C2 #9       3.005    0.904    1.714   -0.810    0.000  3.961  0.068 
 C9 #16     C4 #11      3.861   -0.067    0.087   -0.154    0.000  3.938  0.068 
 C9 #16     C5 #12      3.841   -0.067    0.093   -0.159    0.000  3.938  0.068 
 C10 #17    O3 #4       2.798    1.214    2.150   -0.937   -0.598  3.771  0.068 
 C10 #17    O5 #6       4.295   -0.045    0.012   -0.058   -3.457  3.771  0.068 
 C10 #17    C1 #8       3.849   -0.066    0.097   -0.163    4.838  3.961  0.068 
 C10 #17    C5 #12      3.813   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C10 #17    C6 #13      3.785   -0.064    0.112   -0.176    1.913  3.938  0.068 
 C10 #17    C8 #15      3.172    0.357    0.909   -0.552    0.000  3.938  0.068 
 C10 #17    C9 #16      3.315    0.139    0.555   -0.416    0.000  3.938  0.068 
 H1 #18     O3 #4       2.759    0.102    0.339   -0.237    0.000  3.325  0.035 
 H1 #18     O5 #6       3.601   -0.029    0.013   -0.042    0.000  3.325  0.035 
 H1 #18     N1 #7       3.740   -0.027    0.016   -0.043    0.000  3.563  0.030 
 H1 #18     C1 #8       3.312   -0.013    0.087   -0.100    0.000  3.633  0.027 
 H1 #18     C2 #9       2.593    0.784    1.269   -0.486    0.000  3.633  0.027 
 H1 #18     C6 #13      3.235   -0.006    0.106   -0.113    0.000  3.599  0.028 
 H1 #18     C7 #14      3.387   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H1 #18     C10 #17     2.993    0.078    0.264   -0.186    0.000  3.599  0.028 
 H2 #19     C2 #9       3.413   -0.022    0.060   -0.083    0.000  3.633  0.027 
 H2 #19     C6 #13      3.147    0.013    0.147   -0.135    0.000  3.599  0.028 
 H2 #19     C7 #14      2.891    0.156    0.388   -0.233    0.000  3.599  0.028 
 H2 #19     C8 #15      2.899    0.148    0.377   -0.229    0.000  3.599  0.028 
 H2 #19     C10 #17     2.711    0.412    0.763   -0.351    0.000  3.599  0.028 
 H3 #20     O5 #6       2.503    0.523    0.966   -0.444    0.000  3.325  0.035 
 H3 #20     C1 #8       3.019    0.077    0.260   -0.183    0.000  3.633  0.027 
 H3 #20     C2 #9       3.332   -0.015    0.081   -0.096    0.000  3.633  0.027 
 H3 #20     C3 #10      3.174    0.006    0.133   -0.127    0.000  3.599  0.028 
 H3 #20     C7 #14      3.365   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H3 #20     H1 #18      2.324    0.184    0.396   -0.212    0.000  2.970  0.022 
 H3 #20     H2 #19      2.931   -0.022    0.026   -0.047    0.000  2.970  0.022 
 H4 #21     O5 #6       3.327   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H4 #21     C3 #10      3.213   -0.002    0.115   -0.118    0.000  3.599  0.028 
 H4 #21     C7 #14      2.964    0.096    0.294   -0.198    0.000  3.599  0.028 
 H4 #21     C8 #15      3.004    0.071    0.253   -0.182    0.000  3.599  0.028 
 H4 #21     H1 #18      2.872   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H4 #21     H2 #19      2.281    0.242    0.481   -0.239    0.000  2.970  0.022 
 H5 #22     C1 #8       3.325   -0.014    0.083   -0.098    0.000  3.633  0.027 
 H5 #22     C2 #9       3.793   -0.026    0.016   -0.041    0.000  3.633  0.027 
 H5 #22     C3 #10      3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H5 #22     C4 #11      3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H5 #22     C8 #15      2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H5 #22     C9 #16      2.933    0.119    0.331   -0.212    0.000  3.599  0.028 
 H5 #22     H3 #20      2.760   -0.015    0.054   -0.070    0.000  2.970  0.022 
 H5 #22     H4 #21      2.398    0.109    0.282   -0.173    0.000  2.970  0.022 
 H6 #23     C3 #10      2.956    0.101    0.303   -0.201    0.000  3.599  0.028 
 H6 #23     C4 #11      3.614   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H6 #23     C6 #13      3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H6 #23     C9 #16      2.703    0.429    0.788   -0.358    0.000  3.599  0.028 
 H6 #23     C10 #17     2.987    0.081    0.269   -0.188    0.000  3.599  0.028 
 H7 #24     C3 #10      2.835    0.216    0.480   -0.264    0.000  3.599  0.028 
 H7 #24     C4 #11      2.670    0.503    0.891   -0.388    0.000  3.599  0.028 
 H7 #24     C5 #12      2.741    0.355    0.683   -0.328    0.000  3.599  0.028 
 H7 #24     C6 #13      2.826    0.227    0.497   -0.270    0.000  3.599  0.028 
 H7 #24     C9 #16      3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H7 #24     C10 #17     3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H7 #24     H2 #19      2.245    0.302    0.567   -0.264    0.000  2.970  0.022 
 H7 #24     H4 #21      2.418    0.093    0.257   -0.164    0.000  2.970  0.022 
 H7 #24     H5 #22      3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H8 #25     C3 #10      3.538   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H8 #25     C4 #11      3.885   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H8 #25     C5 #12      3.531   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H8 #25     C6 #13      2.807    0.252    0.533   -0.281    0.000  3.599  0.028 
 H8 #25     C9 #16      2.712    0.410    0.761   -0.351    0.000  3.599  0.028 
 H8 #25     H5 #22      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H9 #26     O5 #6       3.222   -0.034    0.053   -0.087    0.000  3.325  0.035 
 H9 #26     C1 #8       3.871   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H9 #26     C3 #10      3.554   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H9 #26     C6 #13      2.805    0.255    0.538   -0.283    0.000  3.599  0.028 
 H9 #26     C8 #15      2.726    0.383    0.723   -0.340    0.000  3.599  0.028 
 H9 #26     H5 #22      2.749   -0.014    0.057   -0.071    0.000  2.970  0.022 
 H9 #26     H6 #23      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #26     H8 #25      2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H10 #27    S1 #1       3.329   -0.028    0.168   -0.195    0.000  3.643  0.054 
 H10 #27    O2 #3       2.612    0.336    0.694   -0.358    0.000  3.368  0.034 
 H10 #27    N1 #7       3.628   -0.029    0.024   -0.053    0.000  3.563  0.030 
 H10 #27    C2 #9       3.527   -0.027    0.040   -0.067    0.000  3.633  0.027 
 H10 #27    C3 #10      2.994    0.077    0.263   -0.186    0.000  3.599  0.028 
 H10 #27    C6 #13      3.514   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H10 #27    C8 #15      2.677    0.487    0.869   -0.382    0.000  3.599  0.028 
 H10 #27    C10 #17     3.156    0.011    0.143   -0.132    0.000  3.599  0.028 
 H10 #27    H6 #23      2.441    0.077    0.232   -0.154    0.000  2.970  0.022 
 H10 #27    H8 #25      3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H11 #28    S1 #1       3.469   -0.049    0.101   -0.149    0.000  3.643  0.054 
 H11 #28    O2 #3       3.132   -0.025    0.086   -0.111    0.000  3.368  0.034 
 H11 #28    O4 #5       3.464   -0.033    0.018   -0.051    0.000  3.280  0.036 
 H11 #28    O5 #6       2.668    0.199    0.494   -0.295    0.000  3.325  0.035 
 H11 #28    N1 #7       2.884    0.143    0.377   -0.234    0.000  3.563  0.030 
 H11 #28    C1 #8       2.678    0.533    0.928   -0.395    0.000  3.633  0.027 
 H11 #28    C2 #9       2.665    0.566    0.973   -0.407    0.000  3.633  0.027 
 H11 #28    C3 #10      2.873    0.173    0.415   -0.242    0.000  3.599  0.028 
 H11 #28    C6 #13      2.876    0.170    0.411   -0.241    0.000  3.599  0.028 
 H11 #28    C8 #15      3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H11 #28    C10 #17     3.603   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H12 #29    O1 #2       2.586    0.389    0.770   -0.382    0.000  3.368  0.034 
 H12 #29    O2 #3       3.445   -0.034    0.026   -0.059    0.000  3.368  0.034 
 H12 #29    O3 #4       2.891    0.023    0.198   -0.175    0.000  3.325  0.035 
 H12 #29    N1 #7       3.170    0.000    0.127   -0.127    0.000  3.563  0.030 
 H12 #29    C2 #9       2.976    0.105    0.306   -0.201    0.000  3.633  0.027 
 H12 #29    C4 #11      2.606    0.676    1.128   -0.452    0.000  3.599  0.028 
 H12 #29    C7 #14      3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H12 #29    H1 #18      2.726   -0.012    0.063   -0.076    0.000  2.970  0.022 
 H12 #29    H2 #19      2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H13 #30    O1 #2       3.228   -0.032    0.059   -0.091    0.000  3.368  0.034 
 H13 #30    O2 #3       2.679    0.226    0.531   -0.305    0.000  3.368  0.034 
 H13 #30    N1 #7       3.503   -0.030    0.037   -0.066    0.000  3.563  0.030 
 H13 #30    C2 #9       3.361   -0.018    0.073   -0.091    0.000  3.633  0.027 
 H13 #30    C4 #11      3.167    0.008    0.137   -0.129    0.000  3.599  0.028 
 H13 #30    C7 #14      2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H13 #30    C8 #15      2.796    0.267    0.556   -0.289    0.000  3.599  0.028 
 H13 #30    C9 #16      3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H13 #30    H2 #19      3.029   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H13 #30    H6 #23      2.270    0.260    0.506   -0.246    0.000  2.970  0.022 
 H13 #30    H7 #24      3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H13 #30    H10 #27     2.875   -0.021    0.033   -0.053    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAZVIP10

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          16
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    N3 #4        66
 C2 #5        63    C3 #6         3    S1 #7        16    N4 #8        10
 C4 #9         1    C5 #10        1    C6 #11        1    C7 #12        1
 C8 #13        1    O1 #14        6    O2 #15        6    O3 #16        6
 O4 #17        6    S2 #18       18    O5 #19       32    O6 #20       32
 N5 #21       43    H1 #22        5    H2 #23       28    H3 #24       28
 H4 #25        5    H5 #26        5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5    H10 #31      21    H11 #32      21
 H12 #33      28    H13 #34      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    N3 #4       N5B 
 C2 #5       C5A    C3 #6       C=SN   S1 #7       S=C    N4 #8       NC=S
 C4 #9       CR     C5 #10      CR     C6 #11      CR     C7 #12      CR  
 C8 #13      CR     O1 #14      OR     O2 #15      OR     O3 #16      OR  
 O4 #17      OSO2   S2 #18      SO3    O5 #19      O2S    O6 #20      O2S 
 N5 #21      NSO3   H1 #22      HC     H2 #23      HNCS   H3 #24      HNCS
 H4 #25      HC     H5 #26      HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC     H10 #31     HOR    H11 #32     HOR 
 H12 #33     HNSO   H13 #34     HNSO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.314    N2 #2     -0.707    C1 #3      0.430    N3 #4     -0.565
 C2 #5      0.037    C3 #6      0.526    S1 #7     -0.380    N4 #8     -0.800
 C4 #9      0.536    C5 #10     0.280    C6 #11     0.280    C7 #12     0.280
 C8 #13     0.280    O1 #14    -0.680    O2 #15    -0.680    O3 #16    -0.560
 O4 #17    -0.464    S2 #18     1.622    O5 #19    -0.650    O6 #20    -0.650
 N5 #21    -0.978    H1 #22     0.150    H2 #23     0.370    H3 #24     0.370
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.400    H11 #32    0.400
 H12 #33    0.420    H13 #34    0.420
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    N3 #4      0.000
 C2 #5      0.000    C3 #6      0.000    S1 #7      0.000    N4 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    O1 #14     0.000    O2 #15     0.000    O3 #16     0.000
 O4 #17     0.000    S2 #18     0.000    O5 #19     0.000    O6 #20     0.000
 N5 #21     0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -26.12245
 
 Bond Stretching          2.75776
 Angle Bending           11.14083
 Out-of-Plane Bending     0.00758
 Stretch-Bend             1.24631
 Bond Torsion
     Rotatable Bonds      4.44057
     Ring Bonds          10.75256
     Total Torsion       15.19313
 Nonbonded
     vdW Repulsion       50.64593
     vdW Attraction     -36.02336
     Net vdW             14.62257
 Electrostatic          -71.09064
 
     RMS gradient =  1.83E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.357    1.339    0.018     0.117     5.513
 N1 #1      C2 #5         39   63     0      1.359    1.364   -0.005     0.009     6.301
 N1 #1      C4 #9         39    1     0      1.453    1.445    0.008     0.026     6.114
 N2 #2      C1 #3         65   64     0      1.351    1.335    0.016     0.155     8.258
 C1 #3      N3 #4         64   66     0      1.388    1.369    0.019     0.110     4.456
 C1 #3      C3 #6         64    3     1      1.467    1.431    0.036     0.469     5.288
 N3 #4      C2 #5         66   63     0      1.310    1.313   -0.003     0.007     8.326
 C2 #5      H1 #22        63    5     0      1.082    1.080    0.002     0.001     5.531
 C3 #6      S1 #7          3   16     0      1.660    1.665   -0.005     0.010     4.735
 C3 #6      N4 #8          3   10     0      1.370    1.369    0.001     0.000     5.829
 N4 #8      H2 #23        10   28     0      1.015    1.015    0.000     0.000     6.663
 N4 #8      H3 #24        10   28     0      1.011    1.015   -0.004     0.009     6.663
 C4 #9      C5 #10         1    1     0      1.526    1.508    0.018     0.093     4.258
 C4 #9      O3 #16         1    6     0      1.440    1.418    0.022     0.172     5.047
 C4 #9      H4 #25         1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #10     C6 #11         1    1     0      1.521    1.508    0.013     0.051     4.258
 C5 #10     O1 #14         1    6     0      1.431    1.418    0.013     0.058     5.047
 C5 #10     H5 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #11     C7 #12         1    1     0      1.531    1.508    0.023     0.160     4.258
 C6 #11     O2 #15         1    6     0      1.437    1.418    0.019     0.132     5.047
 C6 #11     H6 #27         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #12     C8 #13         1    1     0      1.530    1.508    0.022     0.140     4.258
 C7 #12     O3 #16         1    6     0      1.453    1.418    0.035     0.405     5.047
 C7 #12     H7 #28         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #13     O4 #17         1    6     0      1.419    1.418    0.001     0.000     5.047
 C8 #13     H8 #29         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #13     H9 #30         1    5     0      1.095    1.093    0.002     0.001     4.766
 O1 #14     H10 #31        6   21     0      0.977    0.972    0.005     0.011     7.794
 O2 #15     H11 #32        6   21     0      0.980    0.972    0.008     0.038     7.794
 O4 #17     S2 #18         6   18     0      1.619    1.630   -0.011     0.047     5.326
 S2 #18     O5 #19        18   32     0      1.443    1.450   -0.007     0.035    10.748
 S2 #18     O6 #20        18   32     0      1.443    1.450   -0.007     0.042    10.748
 S2 #18     N5 #21        18   43     0      1.670    1.710   -0.040     0.421     3.301
 N5 #21     H12 #33       43   28     0      1.032    1.028    0.004     0.006     6.265
 N5 #21     H13 #34       43   28     0      1.022    1.028   -0.006     0.017     6.265

      TOTAL BOND STRAIN ENERGY =     2.7578


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     111.169    112.087     -0.918      0.024      1.284
 N2   N1 #1      C4    65   39    1    0     122.920    118.049      4.871      0.558      1.111
 C2   N1 #1      C4    63   39    1    0     125.843    123.380      2.463      0.112      0.854
 N1   N2 #2      C1    39   65   64    0     101.842    101.550      0.292      0.003      1.738
 N2   C1 #3      N3    65   64   66    0     113.404    115.369     -1.965      0.091      1.055
 N2   C1 #3      C3    65   64    3    1     126.447    120.954      5.493      0.619      0.973
 N3   C1 #3      C3    66   64    3    1     120.149    121.821     -1.672      0.059      0.949
 C1   N3 #4      C2    64   66   63    0     103.946    103.779      0.167      0.001      1.206
 N1   C2 #5      N3    39   63   66    0     109.632    110.865     -1.233      0.034      1.012
 N1   C2 #5      H1    39   63    5    0     123.812    121.127      2.685      0.096      0.617
 N3   C2 #5      H1    66   63    5    0     126.555    125.134      1.421      0.028      0.643
 C1   C3 #6      S1    64    3   16    1     122.244    114.110      8.134      1.456      1.064
 C1   C3 #6      N4    64    3   10    1     116.261    113.233      3.028      0.216      1.098
 S1   C3 #6      N4    16    3   10    0     121.495    123.150     -1.655      0.061      1.005
 C3   N4 #8      H2     3   10   28    0     119.567    120.277     -0.710      0.006      0.575
 C3   N4 #8      H3     3   10   28    0     120.718    120.277      0.441      0.002      0.575
 H2   N4 #8      H3    28   10   28    0     119.695    115.630      4.065      0.153      0.435
 N1   C4 #9      C5    39    1    1    0     113.457    109.170      4.287      0.362      0.927
 N1   C4 #9      O3    39    1    6    0     109.595    106.464      3.131      0.312      1.485
 N1   C4 #9      H4    39    1    5    0     107.172    106.299      0.873      0.013      0.811
 C5   C4 #9      O3     1    1    6    0     107.228    108.133     -0.905      0.018      0.992
 C5   C4 #9      H4     1    1    5    0     111.241    110.549      0.692      0.007      0.636
 O3   C4 #9      H4     6    1    5    0     108.032    108.577     -0.545      0.005      0.781
 C4   C5 #10     C6     1    1    1    0     100.159    109.608     -9.449      1.776      0.851
 C4   C5 #10     O1     1    1    6    0     113.860    108.133      5.727      0.685      0.992
 C4   C5 #10     H5     1    1    5    0     112.684    110.549      2.135      0.063      0.636
 C6   C5 #10     O1     1    1    6    0     110.436    108.133      2.303      0.113      0.992
 C6   C5 #10     H5     1    1    5    0     110.620    110.549      0.071      0.000      0.636
 O1   C5 #10     H5     6    1    5    0     108.849    108.577      0.272      0.001      0.781
 C5   C6 #11     C7     1    1    1    0     103.528    109.608     -6.080      0.719      0.851
 C5   C6 #11     O2     1    1    6    0     108.574    108.133      0.441      0.004      0.992
 C5   C6 #11     H6     1    1    5    0     113.788    110.549      3.239      0.143      0.636
 C7   C6 #11     O2     1    1    6    0     109.423    108.133      1.290      0.036      0.992
 C7   C6 #11     H6     1    1    5    0     114.319    110.549      3.770      0.193      0.636
 O2   C6 #11     H6     6    1    5    0     107.070    108.577     -1.507      0.039      0.781
 C6   C7 #12     C8     1    1    1    0     113.857    109.608      4.249      0.327      0.851
 C6   C7 #12     O3     1    1    6    0     106.775    108.133     -1.358      0.040      0.992
 C6   C7 #12     H7     1    1    5    0     111.569    110.549      1.020      0.014      0.636
 C8   C7 #12     O3     1    1    6    0     108.434    108.133      0.301      0.002      0.992
 C8   C7 #12     H7     1    1    5    0     109.150    110.549     -1.399      0.028      0.636
 O3   C7 #12     H7     6    1    5    0     106.743    108.577     -1.834      0.058      0.781
 C7   C8 #13     O4     1    1    6    0     109.610    108.133      1.477      0.047      0.992
 C7   C8 #13     H8     1    1    5    0     109.241    110.549     -1.308      0.024      0.636
 C7   C8 #13     H9     1    1    5    0     110.269    110.549     -0.280      0.001      0.636
 O4   C8 #13     H8     6    1    5    0     111.018    108.577      2.441      0.100      0.781
 O4   C8 #13     H9     6    1    5    0     107.906    108.577     -0.671      0.008      0.781
 H8   C8 #13     H9     5    1    5    0     108.783    108.836     -0.053      0.000      0.516
 C5   O1 #14     H10    1    6   21    0     107.168    106.503      0.665      0.008      0.793
 C6   O2 #15     H11    1    6   21    0     105.292    106.503     -1.211      0.026      0.793
 C4   O3 #16     C7     1    6    1    0     107.777    106.926      0.851      0.019      1.197
 C8   O4 #17     S2     1    6   18    0     118.889    116.346      2.543      0.191      1.370
 O4   S2 #18     O5     6   18   32    0     108.878    108.063      0.815      0.027      1.837
 O4   S2 #18     O6     6   18   32    0     107.745    108.063     -0.318      0.004      1.837
 O4   S2 #18     N5     6   18   43    0     102.886    103.815     -0.929      0.031      1.644
 O5   S2 #18     O6    32   18   32    0     121.735    120.924      0.811      0.023      1.569
 O5   S2 #18     N5    32   18   43    0     107.696    108.548     -0.852      0.025      1.569
 O6   S2 #18     N5    32   18   43    0     106.304    108.548     -2.244      0.176      1.569
 S2   N5 #21     H12   18   43   28    0     109.584    116.881     -7.297      0.770      0.628
 S2   N5 #21     H13   18   43   28    0     108.780    116.881     -8.101      0.955      0.628
 H12  N5 #21     H13   28   43   28    0     107.987    112.596     -4.609      0.229      0.477

     TOTAL ANGLE STRAIN ENERGY =    11.1408


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     111.169     -0.918      0.018     -0.020      0.506
 C2   N1 #1      N2    63   39   65    0     111.169     -0.918     -0.005      0.008      0.741
 N2   N1 #1      C4    65   39    1    0     122.920      4.871      0.018      0.064      0.300
 C4   N1 #1      N2     1   39   65    0     122.920      4.871      0.008      0.029      0.300
 C2   N1 #1      C4    63   39    1    0     125.843      2.463     -0.005     -0.014      0.500
 C4   N1 #1      C2     1   39   63    0     125.843      2.463      0.008      0.015      0.313
 N1   N2 #2      C1    39   65   64    0     101.842      0.292      0.018      0.007      0.528
 C1   N2 #2      N1    64   65   39    0     101.842      0.292      0.016      0.008      0.644
 N2   C1 #3      N3    65   64   66    0     113.404     -1.965      0.016     -0.033      0.406
 N3   C1 #3      N2    66   64   65    0     113.404     -1.965      0.019     -0.006      0.066
 N2   C1 #3      C3    65   64    3    1     126.447      5.493      0.016      0.068      0.300
 C3   C1 #3      N2     3   64   65    1     126.447      5.493      0.036      0.151      0.300
 N3   C1 #3      C3    66   64    3    1     120.149     -1.672      0.019     -0.024      0.300
 C3   C1 #3      N3     3   64   66    1     120.149     -1.672      0.036     -0.046      0.300
 C1   N3 #4      C2    64   66   63    0     103.946      0.167      0.019     -0.001     -0.173
 C2   N3 #4      C1    63   66   64    0     103.946      0.167     -0.003      0.000      0.213
 N1   C2 #5      N3    39   63   66    0     109.632     -1.233     -0.005      0.006      0.436
 N3   C2 #5      N1    66   63   39    0     109.632     -1.233     -0.003      0.005      0.525
 N1   C2 #5      H1    39   63    5    0     123.812      2.685     -0.005     -0.020      0.654
 H1   C2 #5      N1     5   63   39    0     123.812      2.685      0.002      0.000      0.009
 N3   C2 #5      H1    66   63    5    0     126.555      1.421     -0.003     -0.005      0.464
 H1   C2 #5      N3     5   63   66    0     126.555      1.421      0.002      0.001      0.110
 C1   C3 #6      S1    64    3   16    2     122.244      8.134      0.036      0.223      0.300
 S1   C3 #6      C1    16    3   64    2     122.244      8.134     -0.005     -0.054      0.500
 C1   C3 #6      N4    64    3   10    2     116.261      3.028      0.036      0.083      0.300
 N4   C3 #6      C1    10    3   64    2     116.261      3.028      0.001      0.002      0.300
 S1   C3 #6      N4    16    3   10    0     121.495     -1.655     -0.005      0.011      0.500
 N4   C3 #6      S1    10    3   16    0     121.495     -1.655      0.001     -0.001      0.300
 C3   N4 #8      H2     3   10   28    0     119.567     -0.710      0.001      0.000      0.137
 H2   N4 #8      C3    28   10    3    0     119.567     -0.710      0.000      0.000      0.066
 C3   N4 #8      H3     3   10   28    0     120.718      0.441      0.001      0.000      0.137
 H3   N4 #8      C3    28   10    3    0     120.718      0.441     -0.004      0.000      0.066
 H2   N4 #8      H3    28   10   28    0     119.695      4.065      0.000      0.000      0.081
 H3   N4 #8      H2    28   10   28    0     119.695      4.065     -0.004     -0.004      0.081
 N1   C4 #9      C5    39    1    1    0     113.457      4.287      0.008      0.050      0.595
 C5   C4 #9      N1     1    1   39    0     113.457      4.287      0.018      0.028      0.144
 N1   C4 #9      O3    39    1    6    0     109.595      3.131      0.008      0.018      0.300
 O3   C4 #9      N1     6    1   39    0     109.595      3.131      0.022      0.053      0.300
 N1   C4 #9      H4    39    1    5    0     107.172      0.873      0.008      0.010      0.607
 H4   C4 #9      N1     5    1   39    0     107.172      0.873      0.004      0.001      0.092
 C5   C4 #9      O3     1    1    6    0     107.228     -0.905      0.018     -0.007      0.173
 O3   C4 #9      C5     6    1    1    0     107.228     -0.905      0.022     -0.021      0.417
 C5   C4 #9      H4     1    1    5    0     111.241      0.692      0.018      0.007      0.227
 H4   C4 #9      C5     5    1    1    0     111.241      0.692      0.004      0.001      0.070
 O3   C4 #9      H4     6    1    5    0     108.032     -0.545      0.022     -0.013      0.436
 H4   C4 #9      O3     5    1    6    0     108.032     -0.545      0.004      0.000      0.013
 C4   C5 #10     C6     1    1    1    0     100.159     -9.449      0.018     -0.087      0.206
 C6   C5 #10     C4     1    1    1    0     100.159     -9.449      0.013     -0.064      0.206
 C4   C5 #10     O1     1    1    6    0     113.860      5.727      0.018      0.044      0.173
 O1   C5 #10     C4     6    1    1    0     113.860      5.727      0.013      0.077      0.417
 C4   C5 #10     H5     1    1    5    0     112.684      2.135      0.018      0.022      0.227
 H5   C5 #10     C4     5    1    1    0     112.684      2.135      0.002      0.001      0.070
 C6   C5 #10     O1     1    1    6    0     110.436      2.303      0.013      0.013      0.173
 O1   C5 #10     C6     6    1    1    0     110.436      2.303      0.013      0.031      0.417
 C6   C5 #10     H5     1    1    5    0     110.620      0.071      0.013      0.001      0.227
 H5   C5 #10     C6     5    1    1    0     110.620      0.071      0.002      0.000      0.070
 O1   C5 #10     H5     6    1    5    0     108.849      0.272      0.013      0.004      0.436
 H5   C5 #10     O1     5    1    6    0     108.849      0.272      0.002      0.000      0.013
 C5   C6 #11     C7     1    1    1    0     103.528     -6.080      0.013     -0.041      0.206
 C7   C6 #11     C5     1    1    1    0     103.528     -6.080      0.023     -0.074      0.206
 C5   C6 #11     O2     1    1    6    0     108.574      0.441      0.013      0.003      0.173
 O2   C6 #11     C5     6    1    1    0     108.574      0.441      0.019      0.009      0.417
 C5   C6 #11     H6     1    1    5    0     113.788      3.239      0.013      0.024      0.227
 H6   C6 #11     C5     5    1    1    0     113.788      3.239      0.001      0.000      0.070
 C7   C6 #11     O2     1    1    6    0     109.423      1.290      0.023      0.013      0.173
 O2   C6 #11     C7     6    1    1    0     109.423      1.290      0.019      0.026      0.417
 C7   C6 #11     H6     1    1    5    0     114.319      3.770      0.023      0.050      0.227
 H6   C6 #11     C7     5    1    1    0     114.319      3.770      0.001      0.000      0.070
 O2   C6 #11     H6     6    1    5    0     107.070     -1.507      0.019     -0.032      0.436
 H6   C6 #11     O2     5    1    6    0     107.070     -1.507      0.001      0.000      0.013
 C6   C7 #12     C8     1    1    1    0     113.857      4.249      0.023      0.051      0.206
 C8   C7 #12     C6     1    1    1    0     113.857      4.249      0.022      0.048      0.206
 C6   C7 #12     O3     1    1    6    0     106.775     -1.358      0.023     -0.014      0.173
 O3   C7 #12     C6     6    1    1    0     106.775     -1.358      0.035     -0.049      0.417
 C6   C7 #12     H7     1    1    5    0     111.569      1.020      0.023      0.014      0.227
 H7   C7 #12     C6     5    1    1    0     111.569      1.020      0.003      0.000      0.070
 C8   C7 #12     O3     1    1    6    0     108.434      0.301      0.022      0.003      0.173
 O3   C7 #12     C8     6    1    1    0     108.434      0.301      0.035      0.011      0.417
 C8   C7 #12     H7     1    1    5    0     109.150     -1.399      0.022     -0.017      0.227
 H7   C7 #12     C8     5    1    1    0     109.150     -1.399      0.003     -0.001      0.070
 O3   C7 #12     H7     6    1    5    0     106.743     -1.834      0.035     -0.069      0.436
 H7   C7 #12     O3     5    1    6    0     106.743     -1.834      0.003      0.000      0.013
 C7   C8 #13     O4     1    1    6    0     109.610      1.477      0.022      0.014      0.173
 O4   C8 #13     C7     6    1    1    0     109.610      1.477      0.001      0.002      0.417
 C7   C8 #13     H8     1    1    5    0     109.241     -1.308      0.022     -0.016      0.227
 H8   C8 #13     C7     5    1    1    0     109.241     -1.308      0.003     -0.001      0.070
 C7   C8 #13     H9     1    1    5    0     110.269     -0.280      0.022     -0.003      0.227
 H9   C8 #13     C7     5    1    1    0     110.269     -0.280      0.002      0.000      0.070
 O4   C8 #13     H8     6    1    5    0     111.018      2.441      0.001      0.003      0.436
 H8   C8 #13     O4     5    1    6    0     111.018      2.441      0.003      0.000      0.013
 O4   C8 #13     H9     6    1    5    0     107.906     -0.671      0.001     -0.001      0.436
 H9   C8 #13     O4     5    1    6    0     107.906     -0.671      0.002      0.000      0.013
 H8   C8 #13     H9     5    1    5    0     108.783     -0.053      0.003      0.000      0.115
 H9   C8 #13     H8     5    1    5    0     108.783     -0.053      0.002      0.000      0.115
 C5   O1 #14     H10    1    6   21    0     107.168      0.665      0.013      0.005      0.256
 H10  O1 #14     C5    21    6    1    0     107.168      0.665      0.005      0.001      0.143
 C6   O2 #15     H11    1    6   21    0     105.292     -1.211      0.019     -0.015      0.256
 H11  O2 #15     C6    21    6    1    0     105.292     -1.211      0.008     -0.004      0.143
 C4   O3 #16     C7     1    6    1    0     107.777      0.851      0.022      0.015      0.309
 C7   O3 #16     C4     1    6    1    0     107.777      0.851      0.035      0.023      0.309
 C8   O4 #17     S2     1    6   18    0     118.889      2.543      0.001      0.002      0.300
 S2   O4 #17     C8    18    6    1    0     118.889      2.543     -0.011     -0.035      0.500
 O4   S2 #18     O5     6   18   32    0     108.878      0.815     -0.011     -0.003      0.123
 O5   S2 #18     O4    32   18    6    0     108.878      0.815     -0.007     -0.005      0.369
 O4   S2 #18     O6     6   18   32    0     107.745     -0.318     -0.011      0.001      0.123
 O6   S2 #18     O4    32   18    6    0     107.745     -0.318     -0.007      0.002      0.369
 O4   S2 #18     N5     6   18   43    0     102.886     -0.929     -0.011      0.008      0.300
 N5   S2 #18     O4    43   18    6    0     102.886     -0.929     -0.040      0.028      0.300
 O5   S2 #18     O6    32   18   32    0     121.735      0.811     -0.007     -0.005      0.404
 O6   S2 #18     O5    32   18   32    0     121.735      0.811     -0.007     -0.006      0.404
 O5   S2 #18     N5    32   18   43    0     107.696     -0.852     -0.007      0.005      0.384
 N5   S2 #18     O5    43   18   32    0     107.696     -0.852     -0.040      0.024      0.281
 O6   S2 #18     N5    32   18   43    0     106.304     -2.244     -0.007      0.016      0.384
 N5   S2 #18     O6    43   18   32    0     106.304     -2.244     -0.040      0.064      0.281
 S2   N5 #21     H12   18   43   28    0     109.584     -7.297     -0.040      0.259      0.350
 H12  N5 #21     S2    28   43   18    0     109.584     -7.297      0.004     -0.003      0.050
 S2   N5 #21     H13   18   43   28    0     108.780     -8.101     -0.040      0.288      0.350
 H13  N5 #21     S2    28   43   18    0     108.780     -8.101     -0.006      0.006      0.050
 H12  N5 #21     H13   28   43   28    0     107.987     -4.609      0.004     -0.007      0.150
 H13  N5 #21     H12   28   43   28    0     107.987     -4.609     -0.006      0.011      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2463


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C2   C4 #9         65 39 63  1        -2.377       0.002      0.020
 N2   N1   C4   C2 #5         65 39  1 63         2.640       0.003      0.020
 C2   N1   C4   N2 #2         63 39  1 65        -2.734       0.003      0.020
 N2   C1   N3   C3 #6         65 64 66  3         0.209       0.000      0.040
 N2   C1   C3   N3 #4         65 64  3 66        -0.239       0.000      0.040
 N3   C1   C3   N2 #2         66 64  3 65         0.222       0.000      0.040
 N1   C2   N3   H1 #22        39 63 66  5        -0.349       0.000      0.068
 N1   C2   H1   N3 #4         39 63  5 66         0.396       0.000      0.068
 N3   C2   H1   N1 #1         66 63  5 39        -0.410       0.000      0.068
 C1   C3   S1   N4 #8         64  3 16 10         0.193       0.000      0.130
 C1   C3   N4   S1 #7         64  3 10 16        -0.182       0.000      0.130
 S1   C3   N4   C1 #3         16  3 10 64         0.191       0.000      0.130
 C3   N4   H2   H3 #24         3 10 28 28        -1.359      -0.001     -0.019
 C3   N4   H3   H2 #23         3 10 28 28         1.375      -0.001     -0.019
 H2   N4   H3   C3 #6         28 10 28  3        -1.361      -0.001     -0.019
 S2   N5   H12  H13 #34       18 43 28 28        56.835       0.000      0.000
 S2   N5   H13  H12 #33       18 43 28 28       -56.411       0.000      0.000
 H12  N5   H13  S2 #18        28 43 28 18        56.017       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0076


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      N3       39  65  64  66     0      -0.339     0.000   0.000   7.000   0.000
 N1   N2 #2      C1 #3      C3       39  65  64   3     0     179.922     0.000   0.000   7.000   0.000
 N1   C2 #5      N3 #4      C1       39  63  66  64     0      -0.865     0.002   0.000   7.000   0.000
 N1   C4 #9      C5 #10     C6       39   1   1   1     0     157.305     0.094   0.000   0.000   0.300
 N1   C4 #9      C5 #10     O1       39   1   1   6     0     -84.848     0.110   0.000   0.000   0.300
 N1   C4 #9      C5 #10     H5       39   1   1   5     0      39.746     0.071   0.000   0.000   0.278
 N1   C4 #9      O3 #16     C7       39   1   6   1     0    -145.341     0.124   0.000   0.000   0.200
 N2   N1 #1      C2 #5      N3       65  39  63  66     0       0.727     0.001   0.000   4.000   0.000
 N2   N1 #1      C2 #5      H1       65  39  63   5     0    -179.693     0.000   0.000   4.000   0.000
 N2   N1 #1      C4 #9      C5       65  39   1   1     0     -60.392     0.000   0.000   0.000   0.000
 N2   N1 #1      C4 #9      O3       65  39   1   6     0      59.421     0.000   0.000   0.000   0.000
 N2   N1 #1      C4 #9      H4       65  39   1   5     0     176.416     0.000   0.000   0.000   0.000
 N2   C1 #3      N3 #4      C2       65  64  66  63     0       0.770     0.001   0.000   7.000   0.000
 N2   C1 #3      C3 #6      S1       65  64   3  16     1      -0.868     0.001   0.000   2.500   0.000
 N2   C1 #3      C3 #6      N4       65  64   3  10     1     179.347     0.000   0.000   2.500   0.000
 C1   N2 #2      N1 #1      C2       64  65  39  63     0      -0.219     0.000   0.000   4.000   0.000
 C1   N2 #2      N1 #1      C4       64  65  39   1     0     176.949     0.011   0.000   4.000   0.000
 C1   N3 #4      C2 #5      H1       64  66  63   5     0     179.570     0.000   0.000   7.000   0.000
 C1   C3 #6      N4 #8      H2       64   3  10  28     2       0.802     0.001   0.000   6.000   0.000
 C1   C3 #6      N4 #8      H3       64   3  10  28     2     179.220     0.001   0.000   6.000   0.000
 N3   C1 #3      C3 #6      S1       66  64   3  16     1     179.409     0.000   0.000   2.500   0.000
 N3   C1 #3      C3 #6      N4       66  64   3  10     1      -0.376     0.000   0.000   2.500   0.000
 N3   C2 #5      N1 #1      C4       66  63  39   1     0    -176.341     0.016   0.000   4.000   0.000
 C2   N1 #1      C4 #9      C5       63  39   1   1     0     116.350    -0.120   0.000  -0.080  -0.056
 C2   N1 #1      C4 #9      O3       63  39   1   6     0    -123.837     0.000   0.000   0.000   0.000
 C2   N1 #1      C4 #9      H4       63  39   1   5     0      -6.842    -0.109   0.000   0.000  -0.113
 C2   N3 #4      C1 #3      C3       63  66  64   3     0    -179.473     0.001   0.000   7.000   0.000
 S1   C3 #6      N4 #8      H2       16   3  10  28     0    -178.985     0.002   0.000   6.000   0.000
 S1   C3 #6      N4 #8      H3       16   3  10  28     0      -0.566     0.001   0.000   6.000   0.000
 C4   N1 #1      C2 #5      H1        1  39  63   5     0       3.239     0.013   0.000   4.000   0.000
 C4   C5 #10     C6 #11     C7        1   1   1   1     5     -35.822     0.337   0.144  -0.547   1.126
 C4   C5 #10     C6 #11     O2        1   1   1   6     0      80.388     1.430  -0.688   1.757   0.477
 C4   C5 #10     C6 #11     H6        1   1   1   5     0    -160.498     0.011   0.639  -0.630   0.264
 C4   C5 #10     O1 #14     H10       1   1   6  21     0      93.886     0.411   0.000   0.270   0.237
 C4   O3 #16     C7 #12     C6        1   6   1   1     5      -2.010    -0.594   0.000   0.243  -0.596
 C4   O3 #16     C7 #12     C8        1   6   1   1     0     121.066     1.144  -0.681   0.755   0.755
 C4   O3 #16     C7 #12     H7        1   6   1   5     0    -121.459     0.938   0.571   0.319   0.570
 C5   C4 #9      O3 #16     C7        1   1   6   1     5     -21.785    -0.389   0.000   0.243  -0.596
 C5   C6 #11     C7 #12     C8        1   1   1   1     0     -94.924     0.931   0.103   0.681   0.332
 C5   C6 #11     C7 #12     O3        1   1   1   6     5      24.708     0.034   0.000   0.000   0.054
 C5   C6 #11     C7 #12     H7        1   1   1   5     0     140.985     0.014   0.639  -0.630   0.264
 C5   C6 #11     O2 #15     H11       1   1   6  21     0      46.391     0.170   0.000   0.270   0.237
 C6   C5 #10     C4 #9      O3        1   1   1   6     5      36.154     0.018   0.000   0.000   0.054
 C6   C5 #10     C4 #9      H4        1   1   1   5     0     -81.767    -0.175   0.639  -0.630   0.264
 C6   C5 #10     O1 #14     H10       1   1   6  21     0    -154.360     0.142   0.000   0.270   0.237
 C6   C7 #12     C8 #13     O4        1   1   1   6     0      47.275     0.422  -0.688   1.757   0.477
 C6   C7 #12     C8 #13     H8        1   1   1   5     0     169.121     0.004   0.639  -0.630   0.264
 C6   C7 #12     C8 #13     H9        1   1   1   5     0     -71.378    -0.121   0.639  -0.630   0.264
 C7   C6 #11     C5 #10     O1        1   1   1   6     0    -156.174     0.420  -0.688   1.757   0.477
 C7   C6 #11     C5 #10     H5        1   1   1   5     0      83.257    -0.178   0.639  -0.630   0.264
 C7   C6 #11     O2 #15     H11       1   1   6  21     0     158.734     0.102   0.000   0.270   0.237
 C7   C8 #13     O4 #17     S2        1   1   6  18     0     142.468     0.138   0.000   0.000   0.200
 C7   O3 #16     C4 #9      H4        1   6   1   5     0      98.205     0.961   0.571   0.319   0.570
 C8   C7 #12     C6 #11     O2        1   1   1   6     0     149.468     0.651  -0.688   1.757   0.477
 C8   C7 #12     C6 #11     H6        1   1   1   5     0      29.407     0.582   0.639  -0.630   0.264
 C8   O4 #17     S2 #18     O5        1   6  18  32     0      40.281     0.024   0.000   0.000   0.100
 C8   O4 #17     S2 #18     O6        1   6  18  32     0     174.156     0.002   0.000   0.000   0.100
 C8   O4 #17     S2 #18     N5        1   6  18  43     0     -73.784     0.012   0.000   0.000   0.100
 O1   C5 #10     C4 #9      O3        6   1   1   6     0     154.001     0.670   0.408   1.397   0.961
 O1   C5 #10     C4 #9      H4        6   1   1   5     0      36.081    -0.124  -0.654   1.072   0.279
 O1   C5 #10     C6 #11     O2        6   1   1   6     0     -39.964     1.178   0.408   1.397   0.961
 O1   C5 #10     C6 #11     H6        6   1   1   5     0      79.150     0.710  -0.654   1.072   0.279
 O2   C6 #11     C5 #10     H5        6   1   1   5     0    -160.533     0.167  -0.654   1.072   0.279
 O2   C6 #11     C7 #12     O3        6   1   1   6     0     -90.900     2.101   0.408   1.397   0.961
 O2   C6 #11     C7 #12     H7        6   1   1   5     0      25.376    -0.253  -0.654   1.072   0.279
 O3   C4 #9      C5 #10     H5        6   1   1   5     0     -81.405     0.751  -0.654   1.072   0.279
 O3   C7 #12     C6 #11     H6        6   1   1   5     0     149.040     0.384  -0.654   1.072   0.279
 O3   C7 #12     C8 #13     O4        6   1   1   6     0     -71.414     1.607   0.408   1.397   0.961
 O3   C7 #12     C8 #13     H8        6   1   1   5     0      50.432     0.119  -0.654   1.072   0.279
 O3   C7 #12     C8 #13     H9        6   1   1   5     0     169.934     0.047  -0.654   1.072   0.279
 O4   C8 #13     C7 #12     H7        6   1   1   5     0     172.661     0.025  -0.654   1.072   0.279
 O4   S2 #18     N5 #21     H12       6  18  43  28     0     -44.300     0.056   0.000   0.000   0.350
 O4   S2 #18     N5 #21     H13       6  18  43  28     0    -162.150     0.071   0.000   0.000   0.350
 S2   O4 #17     C8 #13     H8       18   6   1   5     0      21.693     0.142   0.000   0.000   0.200
 S2   O4 #17     C8 #13     H9       18   6   1   5     0     -97.427     0.138   0.000   0.000   0.200
 O5   S2 #18     N5 #21     H12      32  18  43  28     0    -159.222     0.060   0.528   0.342   0.000
 O5   S2 #18     N5 #21     H13      32  18  43  28     0      82.928     0.633   0.528   0.342   0.000
 O6   S2 #18     N5 #21     H12      32  18  43  28     0      68.821     0.657   0.528   0.342   0.000
 O6   S2 #18     N5 #21     H13      32  18  43  28     0     -49.029     0.632   0.528   0.342   0.000
 H4   C4 #9      C5 #10     H5        5   1   1   5     0     160.675    -0.070   0.284  -1.386   0.314
 H5   C5 #10     C6 #11     H6        5   1   1   5     0     -41.419    -0.289   0.284  -1.386   0.314
 H5   C5 #10     O1 #14     H10       5   1   6  21     0     -32.738     0.616   0.596  -0.276   0.346
 H6   C6 #11     C7 #12     H7        5   1   1   5     0     -94.684    -1.051   0.284  -1.386   0.314
 H6   C6 #11     O2 #15     H11       5   1   6  21     0     -76.860     0.167   0.596  -0.276   0.346
 H7   C7 #12     C8 #13     H8        5   1   1   5     0     -65.493    -0.940   0.284  -1.386   0.314
 H7   C7 #12     C8 #13     H9        5   1   1   5     0      54.008    -0.674   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    15.1931


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -52.027    14.623    50.646   -36.023   -71.091     4.441

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      N1 #1       3.542    0.000    0.301   -0.301   11.451  3.984  0.070 
 C3 #6      C2 #5       3.522    0.070    0.426   -0.357    1.338  4.095  0.067 
 S1 #7      N1 #1       4.477   -0.121    0.095   -0.216   -8.753  4.387  0.123 
 S1 #7      N2 #2       3.172    2.699    4.555   -1.855   20.763  4.358  0.119 
 S1 #7      N3 #4       4.010   -0.080    0.241   -0.321   13.177  4.287  0.104 
 S1 #7      C2 #5       4.854   -0.104    0.042   -0.146   -0.939  4.459  0.128 
 N4 #8      N1 #1       4.467   -0.049    0.014   -0.063  -18.467  3.938  0.072 
 N4 #8      N2 #2       3.693   -0.063    0.139   -0.203   37.628  3.890  0.072 
 N4 #8      N3 #4       2.771    1.403    2.430   -1.026   39.930  3.767  0.070 
 N4 #8      C2 #5       4.047   -0.068    0.070   -0.137   -2.366  4.055  0.068 
 C4 #9      C1 #3       3.512    0.065    0.415   -0.350   16.105  4.075  0.067 
 C4 #9      N3 #4       3.582   -0.057    0.140   -0.196  -20.761  3.795  0.067 
 C5 #10     N2 #2       3.083    0.537    1.194   -0.657  -15.731  3.914  0.070 
 C5 #10     C1 #3       4.216   -0.064    0.043   -0.106    9.373  4.075  0.067 
 C5 #10     C2 #5       3.564    0.030    0.349   -0.318    0.704  4.075  0.067 
 C6 #11     N1 #1       3.651   -0.043    0.195   -0.238    5.917  3.961  0.070 
 C6 #11     N2 #2       4.225   -0.059    0.026   -0.085  -15.371  3.914  0.070 
 C7 #12     N1 #1       3.539   -0.007    0.284   -0.291    6.102  3.961  0.070 
 C7 #12     N2 #2       3.983   -0.069    0.056   -0.125  -16.297  3.914  0.070 
 C8 #13     N1 #1       4.263   -0.059    0.027   -0.086    6.769  3.961  0.070 
 C8 #13     N2 #2       4.221   -0.059    0.026   -0.085  -15.387  3.914  0.070 
 C8 #13     C4 #9       3.419    0.047    0.388   -0.340   10.768  3.938  0.068 
 C8 #13     C5 #10      3.283    0.177    0.619   -0.442    5.858  3.938  0.068 
 O1 #14     N1 #1       3.221    0.118    0.525   -0.408  -16.259  3.799  0.070 
 O1 #14     N2 #2       3.973   -0.063    0.033   -0.096   39.670  3.742  0.071 
 O1 #14     C2 #5       3.880   -0.062    0.075   -0.138   -2.097  3.936  0.063 
 O1 #14     C7 #12      3.650   -0.065    0.103   -0.168  -12.815  3.771  0.068 
 O2 #15     N1 #1       4.333   -0.046    0.012   -0.059  -16.178  3.799  0.070 
 O2 #15     C4 #9       2.912    0.704    1.429   -0.725  -30.619  3.771  0.068 
 O2 #15     C8 #13      3.738   -0.068    0.076   -0.144  -12.520  3.771  0.068 
 O2 #15     O1 #14      2.645    1.332    2.371   -1.039   42.729  3.558  0.076 
 O3 #16     N2 #2       2.951    0.535    1.199   -0.664   32.844  3.742  0.071 
 O3 #16     C1 #3       4.123   -0.058    0.034   -0.092  -19.162  3.936  0.063 
 O3 #16     C2 #5       3.491    0.004    0.278   -0.274   -1.438  3.936  0.063 
 O3 #16     O1 #14      3.640   -0.074    0.057   -0.132   25.705  3.558  0.076 
 O3 #16     O2 #15      3.119    0.029    0.389   -0.359   29.925  3.558  0.076 
 O4 #17     N1 #1       3.991   -0.064    0.037   -0.101  -11.964  3.799  0.070 
 O4 #17     N2 #2       3.610   -0.068    0.112   -0.180   29.738  3.742  0.071 
 O4 #17     C4 #9       3.472   -0.041    0.192   -0.233  -23.419  3.771  0.068 
 O4 #17     C5 #10      3.026    0.382    0.949   -0.567  -14.016  3.771  0.068 
 O4 #17     C6 #11      2.846    0.972    1.812   -0.840  -11.165  3.771  0.068 
 O4 #17     O3 #16      2.931    0.261    0.798   -0.538   21.696  3.558  0.076 
 S2 #18     N1 #1       4.691   -0.079    0.017   -0.096   35.667  3.990  0.139 
 S2 #18     N2 #2       3.868   -0.137    0.178   -0.315  -97.139  3.945  0.138 
 S2 #18     C1 #3       4.955   -0.066    0.011   -0.077   46.263  4.100  0.133 
 S2 #18     S1 #7       4.511   -0.232    0.169   -0.402  -44.866  4.391  0.240 
 S2 #18     C4 #9       4.605   -0.082    0.019   -0.101   61.963  3.968  0.135 
 S2 #18     C5 #10      4.378   -0.104    0.037   -0.141   34.052  3.968  0.135 
 S2 #18     C6 #11      4.440   -0.098    0.031   -0.129   33.580  3.968  0.135 
 S2 #18     C7 #12      3.833   -0.129    0.208   -0.337   29.121  3.968  0.135 
 S2 #18     O3 #16      4.015   -0.121    0.067   -0.188  -74.196  3.807  0.133 
 O5 #19     C7 #12      4.390   -0.043    0.010   -0.053  -13.612  3.795  0.069 
 O5 #19     C8 #13      2.916    0.772    1.534   -0.762  -15.284  3.795  0.069 
 O6 #20     N2 #2       4.065   -0.061    0.027   -0.088   37.077  3.767  0.072 
 O6 #20     S1 #7       4.070   -0.093    0.204   -0.297   19.909  4.287  0.106 
 O6 #20     C8 #13      3.789   -0.069    0.070   -0.139  -11.806  3.795  0.069 
 N5 #21     N1 #1       3.947   -0.072    0.070   -0.142  -25.514  3.938  0.072 
 N5 #21     N2 #2       2.981    0.839    1.649   -0.810   75.738  3.890  0.072 
 N5 #21     C1 #3       3.865   -0.061    0.125   -0.186  -35.673  4.055  0.068 
 N5 #21     C3 #6       4.133   -0.064    0.037   -0.102  -40.843  3.938  0.070 
 N5 #21     S1 #7       3.491    0.690    1.692   -1.002   34.849  4.358  0.119 
 N5 #21     C4 #9       4.246   -0.058    0.024   -0.082  -40.493  3.914  0.070 
 N5 #21     C7 #12      4.043   -0.067    0.046   -0.113  -22.215  3.914  0.070 
 N5 #21     C8 #13      3.198    0.281    0.800   -0.519  -20.996  3.914  0.070 
 N5 #21     O3 #16      3.630   -0.069    0.105   -0.174   49.426  3.742  0.071 
 H1 #22     N2 #2       3.270   -0.017    0.087   -0.104   -7.954  3.563  0.030 
 H1 #22     C1 #3       3.186    0.054    0.206   -0.153    4.965  3.793  0.025 
 H1 #22     C4 #9       2.827    0.226    0.495   -0.269    6.956  3.599  0.028 
 H2 #23     C1 #3       2.557    0.476    0.875   -0.398   15.198  3.403  0.031 
 H2 #23     N3 #4       2.366   -0.016    0.035   -0.051  -28.754  2.494  0.018 
 H2 #23     C2 #5       3.672   -0.026    0.012   -0.038    1.205  3.403  0.031 
 H3 #24     C1 #3       3.347   -0.031    0.039   -0.070   11.665  3.403  0.031 
 H3 #24     S1 #7       2.807   -0.026    0.044   -0.071  -12.257  2.912  0.028 
 H4 #25     N2 #2       3.332   -0.023    0.069   -0.092    0.000  3.563  0.030 
 H4 #25     C2 #5       2.577    1.189    1.784   -0.595    0.000  3.793  0.025 
 H4 #25     C6 #11      2.766    0.312    0.621   -0.309    0.000  3.599  0.028 
 H4 #25     C7 #12      2.891    0.155    0.388   -0.233    0.000  3.599  0.028 
 H4 #25     O1 #14      2.618    0.272    0.605   -0.333    0.000  3.325  0.035 
 H4 #25     O2 #15      2.774    0.090    0.319   -0.229    0.000  3.325  0.035 
 H4 #25     H1 #22      2.448    0.073    0.224   -0.152    0.000  2.970  0.022 
 H5 #26     N1 #1       2.666    0.583    1.003   -0.420    0.000  3.633  0.028 
 H5 #26     N2 #2       2.747    0.317    0.637   -0.321    0.000  3.563  0.030 
 H5 #26     C1 #3       3.909   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H5 #26     C2 #5       3.834   -0.024    0.021   -0.046    0.000  3.793  0.025 
 H5 #26     C7 #12      2.835    0.215    0.479   -0.264    0.000  3.599  0.028 
 H5 #26     C8 #13      3.209   -0.002    0.117   -0.119    0.000  3.599  0.028 
 H5 #26     O2 #15      3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H5 #26     O3 #16      2.852    0.041    0.232   -0.191    0.000  3.325  0.035 
 H5 #26     O4 #17      2.485    0.575    1.040   -0.465    0.000  3.325  0.035 
 H5 #26     S2 #18      3.640   -0.054    0.055   -0.109    0.000  3.643  0.054 
 H5 #26     H4 #25      3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H6 #27     C4 #9       3.327   -0.018    0.075   -0.094    0.000  3.599  0.028 
 H6 #27     C8 #13      2.699    0.438    0.800   -0.362    0.000  3.599  0.028 
 H6 #27     O1 #14      2.890    0.023    0.199   -0.176    0.000  3.325  0.035 
 H6 #27     O3 #16      3.327   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H6 #27     O4 #17      2.793    0.077    0.296   -0.220    0.000  3.325  0.035 
 H6 #27     H5 #26      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H7 #28     C4 #9       3.059    0.044    0.205   -0.162    0.000  3.599  0.028 
 H7 #28     C5 #10      3.288   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H7 #28     O2 #15      2.490    0.561    1.021   -0.459    0.000  3.325  0.035 
 H7 #28     O4 #17      3.346   -0.035    0.032   -0.068    0.000  3.325  0.035 
 H7 #28     H6 #27      2.808   -0.018    0.044   -0.062    0.000  2.970  0.022 
 H8 #29     C4 #9       3.836   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H8 #29     C6 #11      3.490   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H8 #29     O3 #16      2.584    0.334    0.696   -0.362    0.000  3.325  0.035 
 H8 #29     S2 #18      2.663    1.168    1.991   -0.823    0.000  3.643  0.054 
 H8 #29     O5 #19      2.671    0.238    0.548   -0.311    0.000  3.368  0.034 
 H8 #29     N5 #21      2.842    0.186    0.444   -0.258    0.000  3.563  0.030 
 H8 #29     H7 #28      2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 H9 #30     C6 #11      2.914    0.135    0.356   -0.221    0.000  3.599  0.028 
 H9 #30     O3 #16      3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H9 #30     S2 #18      3.149    0.046    0.326   -0.280    0.000  3.643  0.054 
 H9 #30     O5 #19      3.086   -0.019    0.103   -0.122    0.000  3.368  0.034 
 H9 #30     H6 #27      2.698   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H9 #30     H7 #28      2.454    0.069    0.218   -0.149    0.000  2.970  0.022 
 H10 #31    N1 #1       3.218   -0.033    0.047   -0.080   12.762  3.299  0.034 
 H10 #31    C4 #9       2.907    0.002    0.146   -0.144   18.043  3.276  0.033 
 H10 #31    C6 #11      3.219   -0.033    0.041   -0.074    8.532  3.276  0.033 
 H10 #31    H5 #26      2.148    0.232    0.463   -0.231    0.000  2.792  0.021 
 H11 #32    C4 #9       3.173   -0.032    0.050   -0.081   22.073  3.276  0.033 
 H11 #32    C5 #10      2.418    0.632    1.103   -0.472   11.302  3.276  0.033 
 H11 #32    C7 #12      3.223   -0.033    0.041   -0.074    8.522  3.276  0.033 
 H11 #32    O1 #14      2.104    0.027    0.134   -0.107  -41.938  2.469  0.019 
 H11 #32    H4 #25      2.954   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H11 #32    H6 #27      2.368    0.035    0.159   -0.123    0.000  2.792  0.021 
 H12 #33    N1 #1       2.976   -0.010    0.123   -0.133   14.474  3.299  0.034 
 H12 #33    N2 #2       1.949    0.273    0.498   -0.224  -49.306  2.602  0.017 
 H12 #33    C1 #3       2.890    0.050    0.232   -0.181   20.399  3.403  0.031 
 H12 #33    C3 #6       3.356   -0.032    0.026   -0.059   21.542  3.299  0.033 
 H12 #33    S1 #7       3.054   -0.026    0.015   -0.041  -17.073  2.912  0.028 
 H12 #33    C4 #9       3.461   -0.030    0.016   -0.046   21.278  3.276  0.033 
 H12 #33    C8 #13      3.310   -0.033    0.029   -0.062   11.622  3.276  0.033 
 H13 #34    S1 #7       2.966   -0.027    0.022   -0.049  -17.574  2.912  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JAZZOZ10

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           9
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          22
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C1 #2        37    N2 #3        38    C2 #4        63
 C3 #5        64    C4 #6        37    N3 #7        66    C5 #8        63
 N4 #9        39    N5 #10       40    S1 #11       18    O1 #12       32
 O2 #13       32    N6 #14       43    C6 #15        1    C7 #16        1
 C8 #17        1    C9 #18        1    C10 #19       1    O3 #20        6
 O4 #21        6    O5 #22        6    O6 #23        6    H1 #24        5
 H2 #25       28    H3 #26       28    H4 #27       28    H5 #28       28
 H6 #29        5    H7 #30        5    H8 #31        5    H9 #32        5
 H10 #33       5    H11 #34       5    H12 #35      21    H13 #36      21
 H14 #37      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C1 #2       CB     N2 #3       NPYD   C2 #4       C5A 
 C3 #5       C5B    C4 #6       CB     N3 #7       N5B    C5 #8       C5A 
 N4 #9       NPYL   N5 #10      NC=N   S1 #11      SO2N   O1 #12      O2S 
 O2 #13      O2S    N6 #14      NSO2   C6 #15      CR     C7 #16      CR  
 C8 #17      CR     C9 #18      CR     C10 #19     CR     O3 #20      OR  
 O4 #21      OR     O5 #22      OR     O6 #23      OR     H1 #24      HC  
 H2 #25      HNCN   H3 #26      HNCN   H4 #27      HNSO   H5 #28      HNSO
 H6 #29      HC     H7 #30      HC     H8 #31      HC     H9 #32      HC  
 H10 #33     HC     H11 #34     HC     H12 #35     HOR    H13 #36     HOR 
 H14 #37     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C1 #2      0.720    N2 #3     -0.567    C2 #4      0.105
 C3 #5      0.227    C4 #6      0.301    N3 #7     -0.565    C5 #8      0.037
 N4 #9      0.048    N5 #10    -0.900    S1 #11     1.447    O1 #12    -0.650
 O2 #13    -0.650    N6 #14    -0.978    C6 #15     0.536    C7 #16     0.280
 C8 #17     0.280    C9 #18     0.280    C10 #19    0.280    O3 #20    -0.680
 O4 #21    -0.680    O5 #22    -0.560    O6 #23    -0.680    H1 #24     0.150
 H2 #25     0.400    H3 #26     0.400    H4 #27     0.420    H5 #28     0.420
 H6 #29     0.000    H7 #30     0.000    H8 #31     0.000    H9 #32     0.000
 H10 #33    0.000    H11 #34    0.000    H12 #35    0.400    H13 #36    0.400
 H14 #37    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    C5 #8      0.000
 N4 #9      0.000    N5 #10     0.000    S1 #11     0.000    O1 #12     0.000
 O2 #13     0.000    N6 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    C9 #18     0.000    C10 #19    0.000    O3 #20     0.000
 O4 #21     0.000    O5 #22     0.000    O6 #23     0.000    H1 #24     0.000
 H2 #25     0.000    H3 #26     0.000    H4 #27     0.000    H5 #28     0.000
 H6 #29     0.000    H7 #30     0.000    H8 #31     0.000    H9 #32     0.000
 H10 #33    0.000    H11 #34    0.000    H12 #35    0.000    H13 #36    0.000
 H14 #37    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -32.67302
 
 Bond Stretching          2.51437
 Angle Bending           17.86724
 Out-of-Plane Bending     0.46466
 Stretch-Bend             0.34936
 Bond Torsion
     Rotatable Bonds     -6.76018
     Ring Bonds          10.98535
     Total Torsion        4.22518
 Nonbonded
     vdW Repulsion       63.79968
     vdW Attraction     -40.69973
     Net vdW             23.09996
 Electrostatic          -81.19377
 
     RMS gradient =  1.86E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         38   37     0      1.338    1.333    0.005     0.010     5.737
 N1 #1      C4 #6         38   37     0      1.370    1.333    0.037     0.525     5.737
 C1 #2      N2 #3         37   38     0      1.341    1.333    0.008     0.029     5.737
 C1 #2      N5 #10        37   40     0      1.375    1.398   -0.023     0.244     6.168
 N2 #3      C2 #4         38   63     0      1.343    1.330    0.013     0.091     7.299
 C2 #4      C3 #5         63   64     0      1.385    1.377    0.008     0.035     7.118
 C2 #4      N4 #9         63   39     0      1.369    1.364    0.005     0.012     6.301
 C3 #5      C4 #6         64   37     0      1.380    1.379    0.001     0.001     6.161
 C3 #5      N3 #7         64   66     0      1.372    1.369    0.003     0.004     4.456
 C4 #6      S1 #11        37   18     0      1.756    1.770   -0.014     0.045     3.281
 N3 #7      C5 #8         66   63     0      1.316    1.313    0.003     0.007     8.326
 C5 #8      N4 #9         63   39     0      1.370    1.364    0.006     0.019     6.301
 C5 #8      H1 #24        63    5     0      1.084    1.080    0.004     0.006     5.531
 N4 #9      C6 #15        39    1     0      1.449    1.445    0.004     0.006     6.114
 N5 #10     H2 #25        40   28     0      1.012    1.018   -0.006     0.016     6.576
 N5 #10     H3 #26        40   28     0      1.009    1.018   -0.009     0.038     6.576
 S1 #11     O1 #12        18   32     0      1.447    1.450   -0.003     0.009    10.748
 S1 #11     O2 #13        18   32     0      1.444    1.450   -0.006     0.026    10.748
 S1 #11     N6 #14        18   43     0      1.706    1.710   -0.004     0.005     3.301
 N6 #14     H4 #27        43   28     0      1.025    1.028   -0.003     0.003     6.265
 N6 #14     H5 #28        43   28     0      1.021    1.028   -0.007     0.025     6.265
 C6 #15     C7 #16         1    1     0      1.528    1.508    0.020     0.120     4.258
 C6 #15     O5 #22         1    6     0      1.441    1.418    0.023     0.180     5.047
 C6 #15     H6 #29         1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #16     C8 #17         1    1     0      1.520    1.508    0.012     0.041     4.258
 C7 #16     O3 #20         1    6     0      1.429    1.418    0.011     0.044     5.047
 C7 #16     H7 #30         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #17     C9 #18         1    1     0      1.531    1.508    0.023     0.154     4.258
 C8 #17     O4 #21         1    6     0      1.438    1.418    0.020     0.140     5.047
 C8 #17     H8 #31         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #18     C10 #19        1    1     0      1.531    1.508    0.023     0.149     4.258
 C9 #18     O5 #22         1    6     0      1.452    1.418    0.034     0.393     5.047
 C9 #18     H9 #32         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #19    O6 #23         1    6     0      1.425    1.418    0.007     0.019     5.047
 C10 #19    H10 #33        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #19    H11 #34        1    5     0      1.094    1.093    0.001     0.000     4.766
 O3 #20     H12 #35        6   21     0      0.976    0.972    0.004     0.009     7.794
 O4 #21     H13 #36        6   21     0      0.979    0.972    0.007     0.025     7.794
 O6 #23     H14 #37        6   21     0      0.984    0.972    0.012     0.075     7.794

      TOTAL BOND STRAIN ENERGY =     2.5144


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     117.444    115.406      2.038      0.097      1.085
 N1   C1 #2      N2    38   37   38    0     126.586    128.938     -2.352      0.089      0.725
 N1   C1 #2      N5    38   37   40    0     116.924    123.755     -6.831      1.098      1.024
 N2   C1 #2      N5    38   37   40    0     116.474    123.755     -7.281      1.251      1.024
 C1   N2 #3      C2    37   38   63    0     113.123    110.181      2.942      0.229      1.230
 N2   C2 #4      C3    38   63   64    0     126.887    126.513      0.374      0.003      0.910
 N2   C2 #4      N4    38   63   39    0     127.997    124.814      3.183      0.222      1.022
 C3   C2 #4      N4    64   63   39    0     105.114    107.255     -2.141      0.083      0.813
 C2   C3 #5      C4    63   64   37    0     114.610    117.966     -3.356      0.229      0.906
 C2   C3 #5      N3    63   64   66    0     110.623    111.621     -0.998      0.023      1.038
 C4   C3 #5      N3    37   64   66    0     134.764    130.337      4.427      0.352      0.845
 N1   C4 #6      C3    38   37   64    0     121.337    116.605      4.732      0.508      1.070
 N1   C4 #6      S1    38   37   18    0     115.041    106.908      8.133      1.748      1.278
 C3   C4 #6      S1    64   37   18    0     123.618    117.029      6.589      0.885      0.975
 C3   N3 #7      C5    64   66   63    0     105.170    103.779      1.391      0.051      1.206
 N3   C5 #8      N4    66   63   39    0     111.884    110.865      1.019      0.023      1.012
 N3   C5 #8      H1    66   63    5    0     125.293    125.134      0.159      0.000      0.643
 N4   C5 #8      H1    39   63    5    0     122.823    121.127      1.696      0.038      0.617
 C2   N4 #9      C5    63   39   63    0     107.204    109.599     -2.395      0.147      1.152
 C2   N4 #9      C6    63   39    1    0     127.731    123.380      4.351      0.344      0.854
 C5   N4 #9      C6    63   39    1    0     125.061    123.380      1.681      0.052      0.854
 C1   N5 #10     H2    37   40   28    0     112.300    110.288      2.012      0.058      0.662
 C1   N5 #10     H3    37   40   28    0     112.488    110.288      2.200      0.069      0.662
 H2   N5 #10     H3    28   40   28    0     117.143    109.160      7.983      0.739      0.560
 C4   S1 #11     O1    37   18   32    0     108.745    105.280      3.465      0.385      1.497
 C4   S1 #11     O2    37   18   32    0     109.408    105.280      4.128      0.543      1.497
 C4   S1 #11     N6    37   18   43    0     102.388     99.200      3.188      0.309      1.416
 O1   S1 #11     O2    32   18   32    0     123.535    120.924      2.611      0.230      1.569
 O1   S1 #11     N6    32   18   43    0     104.226    108.548     -4.322      0.662      1.569
 O2   S1 #11     N6    32   18   43    0     106.369    108.548     -2.179      0.166      1.569
 S1   N6 #14     H4    18   43   28    0     108.746    116.881     -8.135      0.963      0.628
 S1   N6 #14     H5    18   43   28    0     107.830    116.881     -9.051      1.199      0.628
 H4   N6 #14     H5    28   43   28    0     111.312    112.596     -1.284      0.017      0.477
 N4   C6 #15     C7    39    1    1    0     114.259    109.170      5.089      0.508      0.927
 N4   C6 #15     O5    39    1    6    0     109.302    106.464      2.838      0.257      1.485
 N4   C6 #15     H6    39    1    5    0     107.343    106.299      1.044      0.019      0.811
 C7   C6 #15     O5     1    1    6    0     106.809    108.133     -1.324      0.038      0.992
 C7   C6 #15     H6     1    1    5    0     111.113    110.549      0.564      0.004      0.636
 O5   C6 #15     H6     6    1    5    0     107.845    108.577     -0.732      0.009      0.781
 C6   C7 #16     C8     1    1    1    0     100.500    109.608     -9.108      1.646      0.851
 C6   C7 #16     O3     1    1    6    0     113.244    108.133      5.111      0.548      0.992
 C6   C7 #16     H7     1    1    5    0     111.942    110.549      1.393      0.027      0.636
 C8   C7 #16     O3     1    1    6    0     110.935    108.133      2.802      0.167      0.992
 C8   C7 #16     H7     1    1    5    0     111.291    110.549      0.742      0.008      0.636
 O3   C7 #16     H7     6    1    5    0     108.779    108.577      0.202      0.001      0.781
 C7   C8 #17     C9     1    1    1    0     103.474    109.608     -6.134      0.732      0.851
 C7   C8 #17     O4     1    1    6    0     108.989    108.133      0.856      0.016      0.992
 C7   C8 #17     H8     1    1    5    0     113.589    110.549      3.040      0.126      0.636
 C9   C8 #17     O4     1    1    6    0     109.238    108.133      1.105      0.026      0.992
 C9   C8 #17     H8     1    1    5    0     114.422    110.549      3.873      0.204      0.636
 O4   C8 #17     H8     6    1    5    0     107.009    108.577     -1.568      0.043      0.781
 C8   C9 #18     C10    1    1    1    0     113.358    109.608      3.750      0.255      0.851
 C8   C9 #18     O5     1    1    6    0     107.045    108.133     -1.088      0.026      0.992
 C8   C9 #18     H9     1    1    5    0     111.433    110.549      0.884      0.011      0.636
 C10  C9 #18     O5     1    1    6    0     108.635    108.133      0.502      0.005      0.992
 C10  C9 #18     H9     1    1    5    0     109.095    110.549     -1.454      0.030      0.636
 O5   C9 #18     H9     6    1    5    0     107.029    108.577     -1.548      0.041      0.781
 C9   C10 #19    O6     1    1    6    0     111.512    108.133      3.379      0.242      0.992
 C9   C10 #19    H10    1    1    5    0     110.825    110.549      0.276      0.001      0.636
 C9   C10 #19    H11    1    1    5    0     110.390    110.549     -0.159      0.000      0.636
 O6   C10 #19    H10    6    1    5    0     107.692    108.577     -0.885      0.013      0.781
 O6   C10 #19    H11    6    1    5    0     107.738    108.577     -0.839      0.012      0.781
 H10  C10 #19    H11    5    1    5    0     108.560    108.836     -0.276      0.001      0.516
 C7   O3 #20     H12    1    6   21    0     107.155    106.503      0.652      0.007      0.793
 C8   O4 #21     H13    1    6   21    0     106.501    106.503     -0.002      0.000      0.793
 C6   O5 #22     C9     1    6    1    0     107.814    106.926      0.888      0.021      1.197
 C10  O6 #23     H14    1    6   21    0     105.714    106.503     -0.789      0.011      0.793

     TOTAL ANGLE STRAIN ENERGY =    17.8672


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     117.444      2.038      0.005     -0.009     -0.342
 C4   N1 #1      C1    37   38   37    0     117.444      2.038      0.037     -0.065     -0.342
 N1   C1 #2      N2    38   37   38    0     126.586     -2.352      0.005      0.015     -0.516
 N2   C1 #2      N1    38   37   38    0     126.586     -2.352      0.008      0.026     -0.516
 N1   C1 #2      N5    38   37   40    0     116.924     -6.831      0.005     -0.025      0.300
 N5   C1 #2      N1    40   37   38    0     116.924     -6.831     -0.023      0.118      0.300
 N2   C1 #2      N5    38   37   40    0     116.474     -7.281      0.008     -0.046      0.300
 N5   C1 #2      N2    40   37   38    0     116.474     -7.281     -0.023      0.126      0.300
 C1   N2 #3      C2    37   38   63    0     113.123      2.942      0.008      0.019      0.300
 C2   N2 #3      C1    63   38   37    0     113.123      2.942      0.013      0.030      0.300
 N2   C2 #4      C3    38   63   64    0     126.887      0.374      0.013      0.004      0.300
 C3   C2 #4      N2    64   63   38    0     126.887      0.374      0.008      0.002      0.300
 N2   C2 #4      N4    38   63   39    0     127.997      3.183      0.013      0.032      0.300
 N4   C2 #4      N2    39   63   38    0     127.997      3.183      0.005      0.012      0.300
 C3   C2 #4      N4    64   63   39    0     105.114     -2.141      0.008     -0.018      0.409
 N4   C2 #4      C3    39   63   64    0     105.114     -2.141      0.005     -0.012      0.422
 C2   C3 #5      C4    63   64   37    0     114.610     -3.356      0.008     -0.021      0.299
 C4   C3 #5      C2    37   64   63    0     114.610     -3.356      0.001     -0.001      0.059
 C2   C3 #5      N3    63   64   66    0     110.623     -0.998      0.008     -0.004      0.171
 N3   C3 #5      C2    66   64   63    0     110.623     -0.998      0.003     -0.001      0.078
 C4   C3 #5      N3    37   64   66    0     134.764      4.427      0.001      0.005      0.300
 N3   C3 #5      C4    66   64   37    0     134.764      4.427      0.003      0.012      0.300
 N1   C4 #6      C3    38   37   64    0     121.337      4.732      0.037      0.132      0.300
 C3   C4 #6      N1    64   37   38    0     121.337      4.732      0.001      0.005      0.300
 N1   C4 #6      S1    38   37   18    0     115.041      8.133      0.037      0.227      0.300
 S1   C4 #6      N1    18   37   38    0     115.041      8.133     -0.014     -0.138      0.500
 C3   C4 #6      S1    64   37   18    0     123.618      6.589      0.001      0.007      0.300
 S1   C4 #6      C3    18   37   64    0     123.618      6.589     -0.014     -0.112      0.500
 C3   N3 #7      C5    64   66   63    0     105.170      1.391      0.003     -0.002     -0.173
 C5   N3 #7      C3    63   66   64    0     105.170      1.391      0.003      0.002      0.213
 N3   C5 #8      N4    66   63   39    0     111.884      1.019      0.003      0.004      0.525
 N4   C5 #8      N3    39   63   66    0     111.884      1.019      0.006      0.007      0.436
 N3   C5 #8      H1    66   63    5    0     125.293      0.159      0.003      0.001      0.464
 H1   C5 #8      N3     5   63   66    0     125.293      0.159      0.004      0.000      0.110
 N4   C5 #8      H1    39   63    5    0     122.823      1.696      0.006      0.018      0.654
 H1   C5 #8      N4     5   63   39    0     122.823      1.696      0.004      0.000      0.009
 C2   N4 #9      C5    63   39   63    0     107.204     -2.395      0.005     -0.014      0.469
 C5   N4 #9      C2    63   39   63    0     107.204     -2.395      0.006     -0.018      0.469
 C2   N4 #9      C6    63   39    1    0     127.731      4.351      0.005      0.028      0.500
 C6   N4 #9      C2     1   39   63    0     127.731      4.351      0.004      0.013      0.313
 C5   N4 #9      C6    63   39    1    0     125.061      1.681      0.006      0.014      0.500
 C6   N4 #9      C5     1   39   63    0     125.061      1.681      0.004      0.005      0.313
 C1   N5 #10     H2    37   40   28    0     112.300      2.012     -0.023     -0.049      0.423
 H2   N5 #10     C1    28   40   37    0     112.300      2.012     -0.006     -0.005      0.186
 C1   N5 #10     H3    37   40   28    0     112.488      2.200     -0.023     -0.054      0.423
 H3   N5 #10     C1    28   40   37    0     112.488      2.200     -0.009     -0.009      0.186
 H2   N5 #10     H3    28   40   28    0     117.143      7.983     -0.006     -0.011      0.094
 H3   N5 #10     H2    28   40   28    0     117.143      7.983     -0.009     -0.017      0.094
 C4   S1 #11     O1    37   18   32    0     108.745      3.465     -0.014     -0.035      0.300
 O1   S1 #11     C4    32   18   37    0     108.745      3.465     -0.003     -0.009      0.300
 C4   S1 #11     O2    37   18   32    0     109.408      4.128     -0.014     -0.042      0.300
 O2   S1 #11     C4    32   18   37    0     109.408      4.128     -0.006     -0.018      0.300
 C4   S1 #11     N6    37   18   43    0     102.388      3.188     -0.014     -0.033      0.300
 N6   S1 #11     C4    43   18   37    0     102.388      3.188     -0.004     -0.010      0.300
 O1   S1 #11     O2    32   18   32    0     123.535      2.611     -0.003     -0.009      0.404
 O2   S1 #11     O1    32   18   32    0     123.535      2.611     -0.006     -0.015      0.404
 O1   S1 #11     N6    32   18   43    0     104.226     -4.322     -0.003      0.014      0.384
 N6   S1 #11     O1    43   18   32    0     104.226     -4.322     -0.004      0.013      0.281
 O2   S1 #11     N6    32   18   43    0     106.369     -2.179     -0.006      0.012      0.384
 N6   S1 #11     O2    43   18   32    0     106.369     -2.179     -0.004      0.007      0.281
 S1   N6 #14     H4    18   43   28    0     108.746     -8.135     -0.004      0.031      0.350
 H4   N6 #14     S1    28   43   18    0     108.746     -8.135     -0.003      0.003      0.050
 S1   N6 #14     H5    18   43   28    0     107.830     -9.051     -0.004      0.035      0.350
 H5   N6 #14     S1    28   43   18    0     107.830     -9.051     -0.007      0.008      0.050
 H4   N6 #14     H5    28   43   28    0     111.312     -1.284     -0.003      0.001      0.150
 H5   N6 #14     H4    28   43   28    0     111.312     -1.284     -0.007      0.004      0.150
 N4   C6 #15     C7    39    1    1    0     114.259      5.089      0.004      0.028      0.595
 C7   C6 #15     N4     1    1   39    0     114.259      5.089      0.020      0.037      0.144
 N4   C6 #15     O5    39    1    6    0     109.302      2.838      0.004      0.008      0.300
 O5   C6 #15     N4     6    1   39    0     109.302      2.838      0.023      0.049      0.300
 N4   C6 #15     H6    39    1    5    0     107.343      1.044      0.004      0.006      0.607
 H6   C6 #15     N4     5    1   39    0     107.343      1.044      0.005      0.001      0.092
 C7   C6 #15     O5     1    1    6    0     106.809     -1.324      0.020     -0.012      0.173
 O5   C6 #15     C7     6    1    1    0     106.809     -1.324      0.023     -0.032      0.417
 C7   C6 #15     H6     1    1    5    0     111.113      0.564      0.020      0.006      0.227
 H6   C6 #15     C7     5    1    1    0     111.113      0.564      0.005      0.000      0.070
 O5   C6 #15     H6     6    1    5    0     107.845     -0.732      0.023     -0.018      0.436
 H6   C6 #15     O5     5    1    6    0     107.845     -0.732      0.005      0.000      0.013
 C6   C7 #16     C8     1    1    1    0     100.500     -9.108      0.020     -0.095      0.206
 C8   C7 #16     C6     1    1    1    0     100.500     -9.108      0.012     -0.055      0.206
 C6   C7 #16     O3     1    1    6    0     113.244      5.111      0.020      0.045      0.173
 O3   C7 #16     C6     6    1    1    0     113.244      5.111      0.011      0.060      0.417
 C6   C7 #16     H7     1    1    5    0     111.942      1.393      0.020      0.016      0.227
 H7   C7 #16     C6     5    1    1    0     111.942      1.393      0.002      0.000      0.070
 C8   C7 #16     O3     1    1    6    0     110.935      2.802      0.012      0.014      0.173
 O3   C7 #16     C8     6    1    1    0     110.935      2.802      0.011      0.033      0.417
 C8   C7 #16     H7     1    1    5    0     111.291      0.742      0.012      0.005      0.227
 H7   C7 #16     C8     5    1    1    0     111.291      0.742      0.002      0.000      0.070
 O3   C7 #16     H7     6    1    5    0     108.779      0.202      0.011      0.002      0.436
 H7   C7 #16     O3     5    1    6    0     108.779      0.202      0.002      0.000      0.013
 C7   C8 #17     C9     1    1    1    0     103.474     -6.134      0.012     -0.037      0.206
 C9   C8 #17     C7     1    1    1    0     103.474     -6.134      0.023     -0.073      0.206
 C7   C8 #17     O4     1    1    6    0     108.989      0.856      0.012      0.004      0.173
 O4   C8 #17     C7     6    1    1    0     108.989      0.856      0.020      0.018      0.417
 C7   C8 #17     H8     1    1    5    0     113.589      3.040      0.012      0.020      0.227
 H8   C8 #17     C7     5    1    1    0     113.589      3.040      0.001      0.000      0.070
 C9   C8 #17     O4     1    1    6    0     109.238      1.105      0.023      0.011      0.173
 O4   C8 #17     C9     6    1    1    0     109.238      1.105      0.020      0.023      0.417
 C9   C8 #17     H8     1    1    5    0     114.422      3.873      0.023      0.051      0.227
 H8   C8 #17     C9     5    1    1    0     114.422      3.873      0.001      0.000      0.070
 O4   C8 #17     H8     6    1    5    0     107.009     -1.568      0.020     -0.034      0.436
 H8   C8 #17     O4     5    1    6    0     107.009     -1.568      0.001      0.000      0.013
 C8   C9 #18     C10    1    1    1    0     113.358      3.750      0.023      0.045      0.206
 C10  C9 #18     C8     1    1    1    0     113.358      3.750      0.023      0.044      0.206
 C8   C9 #18     O5     1    1    6    0     107.045     -1.088      0.023     -0.011      0.173
 O5   C9 #18     C8     6    1    1    0     107.045     -1.088      0.034     -0.039      0.417
 C8   C9 #18     H9     1    1    5    0     111.433      0.884      0.023      0.012      0.227
 H9   C9 #18     C8     5    1    1    0     111.433      0.884      0.003      0.000      0.070
 C10  C9 #18     O5     1    1    6    0     108.635      0.502      0.023      0.005      0.173
 O5   C9 #18     C10    6    1    1    0     108.635      0.502      0.034      0.018      0.417
 C10  C9 #18     H9     1    1    5    0     109.095     -1.454      0.023     -0.019      0.227
 H9   C9 #18     C10    5    1    1    0     109.095     -1.454      0.003     -0.001      0.070
 O5   C9 #18     H9     6    1    5    0     107.029     -1.548      0.034     -0.058      0.436
 H9   C9 #18     O5     5    1    6    0     107.029     -1.548      0.003      0.000      0.013
 C9   C10 #19    O6     1    1    6    0     111.512      3.379      0.023      0.033      0.173
 O6   C10 #19    C9     6    1    1    0     111.512      3.379      0.007      0.026      0.417
 C9   C10 #19    H10    1    1    5    0     110.825      0.276      0.023      0.004      0.227
 H10  C10 #19    C9     5    1    1    0     110.825      0.276      0.002      0.000      0.070
 C9   C10 #19    H11    1    1    5    0     110.390     -0.159      0.023     -0.002      0.227
 H11  C10 #19    C9     5    1    1    0     110.390     -0.159      0.001      0.000      0.070
 O6   C10 #19    H10    6    1    5    0     107.692     -0.885      0.007     -0.007      0.436
 H10  C10 #19    O6     5    1    6    0     107.692     -0.885      0.002      0.000      0.013
 O6   C10 #19    H11    6    1    5    0     107.738     -0.839      0.007     -0.007      0.436
 H11  C10 #19    O6     5    1    6    0     107.738     -0.839      0.001      0.000      0.013
 H10  C10 #19    H11    5    1    5    0     108.560     -0.276      0.002      0.000      0.115
 H11  C10 #19    H10    5    1    5    0     108.560     -0.276      0.001      0.000      0.115
 C7   O3 #20     H12    1    6   21    0     107.155      0.652      0.011      0.005      0.256
 H12  O3 #20     C7    21    6    1    0     107.155      0.652      0.004      0.001      0.143
 C8   O4 #21     H13    1    6   21    0     106.501     -0.002      0.020      0.000      0.256
 H13  O4 #21     C8    21    6    1    0     106.501     -0.002      0.007      0.000      0.143
 C6   O5 #22     C9     1    6    1    0     107.814      0.888      0.023      0.016      0.309
 C9   O5 #22     C6     1    6    1    0     107.814      0.888      0.034      0.023      0.309
 C10  O6 #23     H14    1    6   21    0     105.714     -0.789      0.007     -0.004      0.256
 H14  O6 #23     C10   21    6    1    0     105.714     -0.789      0.012     -0.003      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3494


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   N5 #10        38 37 38 40        -1.341       0.001      0.035
 N1   C1   N5   N2 #3         38 37 40 38         1.208       0.001      0.035
 N2   C1   N5   N1 #1         38 37 40 38        -1.203       0.001      0.035
 N2   C2   C3   N4 #9         38 63 64 39        -0.401       0.000      0.050
 N2   C2   N4   C3 #5         38 63 39 64         0.407       0.000      0.050
 C3   C2   N4   N2 #3         64 63 39 38        -0.332       0.000      0.050
 C2   C3   C4   N3 #7         63 64 37 66        -0.509       0.000      0.040
 C2   C3   N3   C4 #6         63 64 66 37         0.495       0.000      0.040
 C4   C3   N3   C2 #4         37 64 66 63        -0.652       0.000      0.040
 N1   C4   C3   S1 #11        38 37 64 18         0.607       0.000      0.035
 N1   C4   S1   C3 #5         38 37 18 64        -0.572       0.000      0.035
 C3   C4   S1   N1 #1         64 37 18 38         0.622       0.000      0.035
 N3   C5   N4   H1 #24        66 63 39  5         0.000       0.000      0.068
 N3   C5   H1   N4 #9         66 63  5 39         0.000       0.000      0.068
 N4   C5   H1   N3 #7         39 63  5 66         0.000       0.000      0.068
 C2   N4   C5   C6 #15        63 39 63  1        -0.589       0.000      0.012
 C2   N4   C6   C5 #8         63 39  1 63         0.711       0.000      0.012
 C5   N4   C6   C2 #4         63 39  1 63        -0.687       0.000      0.012
 C1   N5   H2   H3 #26        37 40 28 28       -41.048       0.148      0.004
 C1   N5   H3   H2 #25        37 40 28 28        41.115       0.148      0.004
 H2   N5   H3   C1 #2         28 40 28 37       -43.060       0.163      0.004
 S1   N6   H4   H5 #28        18 43 28 28       -54.840       0.000      0.000
 S1   N6   H5   H4 #27        18 43 28 28        54.413       0.000      0.000
 H4   N6   H5   S1 #11        28 43 28 18       -56.202       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.4647


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       38  37  38  63     0      -1.003     0.002   0.000   7.000   0.000
 N1   C1 #2      N5 #10     H2       38  37  40  28     0    -157.429     0.589   0.000   4.000   0.000
 N1   C1 #2      N5 #10     H3       38  37  40  28     0     -22.723     0.597   0.000   4.000   0.000
 N1   C4 #6      C3 #5      C2       38  37  64  63     0       0.787     0.001   0.000   7.000   0.000
 N1   C4 #6      C3 #5      N3       38  37  64  66     0    -178.495     0.005   0.000   7.000   0.000
 N1   C4 #6      S1 #11     O1       38  37  18  32     0     106.158    -1.369   0.000  -1.200  -0.300
 N1   C4 #6      S1 #11     O2       38  37  18  32     0    -116.273    -1.262   0.000  -1.200  -0.300
 N1   C4 #6      S1 #11     N6       38  37  18  43     0      -3.733    -0.302   0.000  -1.200  -0.300
 C1   N1 #1      C4 #6      C3       37  38  37  64     0      -1.110     0.003   0.000   7.000   0.000
 C1   N1 #1      C4 #6      S1       37  38  37  18     0     179.560     0.000   0.000   7.000   0.000
 C1   N2 #3      C2 #4      C3       37  38  63  64     0       0.649     0.001   0.000   7.000   0.000
 C1   N2 #3      C2 #4      N4       37  38  63  39     0    -179.859     0.000   0.000   7.000   0.000
 N2   C1 #2      N1 #1      C4       38  37  38  37     0       1.265     0.003   0.000   7.000   0.000
 N2   C1 #2      N5 #10     H2       38  37  40  28     0      21.222     0.524   0.000   4.000   0.000
 N2   C1 #2      N5 #10     H3       38  37  40  28     0     155.927     0.666   0.000   4.000   0.000
 N2   C2 #4      C3 #5      C4       38  63  64  37     0      -0.584     0.001   0.000   7.000   0.000
 N2   C2 #4      C3 #5      N3       38  63  64  66     0     178.872     0.003   0.000   7.000   0.000
 N2   C2 #4      N4 #9      C5       38  63  39  63     0    -179.043     0.001   0.000   4.000   0.000
 N2   C2 #4      N4 #9      C6       38  63  39   1     0       0.213     0.000   0.000   4.000   0.000
 C2   N2 #3      C1 #2      N5       63  38  37  40     0    -179.505     0.001   0.000   7.000   0.000
 C2   C3 #5      C4 #6      S1       63  64  37  18     0    -179.941     0.000   0.000   7.000   0.000
 C2   C3 #5      N3 #7      C5       63  64  66  63     0       0.600     0.001   0.000   7.000   0.000
 C2   N4 #9      C5 #8      N3       63  39  63  66     0      -0.190     0.000   0.000   4.000   0.000
 C2   N4 #9      C5 #8      H1       63  39  63   5     0     179.760     0.000   0.000   4.000   0.000
 C2   N4 #9      C6 #15     C7       63  39   1   1     0     -65.635    -0.068   0.000  -0.080  -0.056
 C2   N4 #9      C6 #15     O5       63  39   1   6     0      53.964     0.000   0.000   0.000   0.000
 C2   N4 #9      C6 #15     H6       63  39   1   5     0     170.678    -0.007   0.000   0.000  -0.113
 C3   C2 #4      N4 #9      C5       64  63  39  63     0       0.536     0.000   0.000   4.000   0.000
 C3   C2 #4      N4 #9      C6       64  63  39   1     0     179.792     0.000   0.000   4.000   0.000
 C3   C4 #6      S1 #11     O1       64  37  18  32     0     -73.155    -1.133   0.000  -1.200  -0.300
 C3   C4 #6      S1 #11     O2       64  37  18  32     0      64.415    -0.980   0.000  -1.200  -0.300
 C3   C4 #6      S1 #11     N6       64  37  18  43     0     176.954    -0.005   0.000  -1.200  -0.300
 C3   N3 #7      C5 #8      N4       64  66  63  39     0      -0.248     0.000   0.000   7.000   0.000
 C3   N3 #7      C5 #8      H1       64  66  63   5     0     179.804     0.000   0.000   7.000   0.000
 C4   N1 #1      C1 #2      N5       37  38  37  40     0     179.761     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      N4       37  64  63  39     0     179.831     0.000   0.000   7.000   0.000
 C4   C3 #5      N3 #7      C5       37  64  66  63     0     179.904     0.000   0.000   7.000   0.000
 C4   S1 #11     N6 #14     H4       37  18  43  28     0      -7.196    -4.027  -2.014  -1.646  -2.068
 C4   S1 #11     N6 #14     H5       37  18  43  28     0     113.623    -3.996  -2.014  -1.646  -2.068
 N3   C3 #5      C2 #4      N4       66  64  63  39     0      -0.713     0.001   0.000   7.000   0.000
 N3   C3 #5      C4 #6      S1       66  64  37  18     0       0.776     0.001   0.000   7.000   0.000
 N3   C5 #8      N4 #9      C6       66  63  39   1     0    -179.470     0.000   0.000   4.000   0.000
 C5   N4 #9      C6 #15     C7       63  39   1   1     0     113.496    -0.122   0.000  -0.080  -0.056
 C5   N4 #9      C6 #15     O5       63  39   1   6     0    -126.905     0.000   0.000   0.000   0.000
 C5   N4 #9      C6 #15     H6       63  39   1   5     0     -10.191    -0.105   0.000   0.000  -0.113
 N4   C6 #15     C7 #16     C8       39   1   1   1     0     157.425     0.093   0.000   0.000   0.300
 N4   C6 #15     C7 #16     O3       39   1   1   6     0     -84.209     0.105   0.000   0.000   0.300
 N4   C6 #15     C7 #16     H7       39   1   1   5     0      39.209     0.075   0.000   0.000   0.278
 N4   C6 #15     O5 #22     C9       39   1   6   1     0    -146.915     0.116   0.000   0.000   0.200
 O1   S1 #11     N6 #14     H4       32  18  43  28     0    -120.470     0.384   0.528   0.342   0.000
 O1   S1 #11     N6 #14     H5       32  18  43  28     0       0.349     0.528   0.528   0.342   0.000
 O2   S1 #11     N6 #14     H4       32  18  43  28     0     107.582     0.495   0.528   0.342   0.000
 O2   S1 #11     N6 #14     H5       32  18  43  28     0    -131.599     0.280   0.528   0.342   0.000
 C6   N4 #9      C5 #8      H1        1  39  63   5     0       0.479     0.000   0.000   4.000   0.000
 C6   C7 #16     C8 #17     C9        1   1   1   1     5     -35.247     0.359   0.144  -0.547   1.126
 C6   C7 #16     C8 #17     O4        1   1   1   6     0      80.907     1.444  -0.688   1.757   0.477
 C6   C7 #16     C8 #17     H8        1   1   1   5     0    -159.896     0.012   0.639  -0.630   0.264
 C6   C7 #16     O3 #20     H12       1   1   6  21     0     163.976     0.060   0.000   0.270   0.237
 C6   O5 #22     C9 #18     C8        1   6   1   1     5      -0.508    -0.596   0.000   0.243  -0.596
 C6   O5 #22     C9 #18     C10       1   6   1   1     0     122.244     1.134  -0.681   0.755   0.755
 C6   O5 #22     C9 #18     H9        1   6   1   5     0    -120.088     0.951   0.571   0.319   0.570
 C7   C6 #15     O5 #22     C9        1   1   6   1     5     -22.820    -0.371   0.000   0.243  -0.596
 C7   C8 #17     C9 #18     C10       1   1   1   1     0     -96.368     0.939   0.103   0.681   0.332
 C7   C8 #17     C9 #18     O5        1   1   1   6     5      23.399     0.036   0.000   0.000   0.054
 C7   C8 #17     C9 #18     H9        1   1   1   5     0     140.105     0.013   0.639  -0.630   0.264
 C7   C8 #17     O4 #21     H13       1   1   6  21     0      37.682     0.173   0.000   0.270   0.237
 C8   C7 #16     C6 #15     O5        1   1   1   6     5      36.435     0.018   0.000   0.000   0.054
 C8   C7 #16     C6 #15     H6        1   1   1   5     0     -80.939    -0.173   0.639  -0.630   0.264
 C8   C7 #16     O3 #20     H12       1   1   6  21     0     -83.896     0.348   0.000   0.270   0.237
 C8   C9 #18     C10 #19    O6        1   1   1   6     0      53.549     0.602  -0.688   1.757   0.477
 C8   C9 #18     C10 #19    H10       1   1   1   5     0     173.510     0.002   0.639  -0.630   0.264
 C8   C9 #18     C10 #19    H11       1   1   1   5     0     -66.179    -0.072   0.639  -0.630   0.264
 C9   C8 #17     C7 #16     O3        1   1   1   6     0    -155.290     0.449  -0.688   1.757   0.477
 C9   C8 #17     C7 #16     H7        1   1   1   5     0      83.445    -0.178   0.639  -0.630   0.264
 C9   C8 #17     O4 #21     H13       1   1   6  21     0     150.083     0.185   0.000   0.270   0.237
 C9   C10 #19    O6 #23     H14       1   1   6  21     0      66.929     0.236   0.000   0.270   0.237
 C9   O5 #22     C6 #15     H6        1   6   1   5     0      96.689     0.950   0.571   0.319   0.570
 C10  C9 #18     C8 #17     O4        1   1   1   6     0     147.655     0.717  -0.688   1.757   0.477
 C10  C9 #18     C8 #17     H8        1   1   1   5     0      27.739     0.613   0.639  -0.630   0.264
 O3   C7 #16     C6 #15     O5        6   1   1   6     0     154.801     0.634   0.408   1.397   0.961
 O3   C7 #16     C6 #15     H6        6   1   1   5     0      37.427    -0.104  -0.654   1.072   0.279
 O3   C7 #16     C8 #17     O4        6   1   1   6     0     -39.136     1.178   0.408   1.397   0.961
 O3   C7 #16     C8 #17     H8        6   1   1   5     0      80.061     0.727  -0.654   1.072   0.279
 O4   C8 #17     C7 #16     H7        6   1   1   5     0    -160.401     0.169  -0.654   1.072   0.279
 O4   C8 #17     C9 #18     O5        6   1   1   6     0     -92.578     2.134   0.408   1.397   0.961
 O4   C8 #17     C9 #18     H9        6   1   1   5     0      24.128    -0.265  -0.654   1.072   0.279
 O5   C6 #15     C7 #16     H7        6   1   1   5     0     -81.781     0.758  -0.654   1.072   0.279
 O5   C9 #18     C8 #17     H8        6   1   1   5     0     147.505     0.416  -0.654   1.072   0.279
 O5   C9 #18     C10 #19    O6        6   1   1   6     0     -65.306     1.461   0.408   1.397   0.961
 O5   C9 #18     C10 #19    H10       6   1   1   5     0      54.656     0.203  -0.654   1.072   0.279
 O5   C9 #18     C10 #19    H11       6   1   1   5     0     174.967     0.012  -0.654   1.072   0.279
 O6   C10 #19    C9 #18     H9        6   1   1   5     0     178.348     0.001  -0.654   1.072   0.279
 H6   C6 #15     C7 #16     H7        5   1   1   5     0     160.845    -0.069   0.284  -1.386   0.314
 H7   C7 #16     C8 #17     H8        5   1   1   5     0     -41.204    -0.283   0.284  -1.386   0.314
 H7   C7 #16     O3 #20     H12       5   1   6  21     0      38.835     0.517   0.596  -0.276   0.346
 H8   C8 #17     C9 #18     H9        5   1   1   5     0     -95.788    -1.040   0.284  -1.386   0.314
 H8   C8 #17     O4 #21     H13       5   1   6  21     0     -85.536     0.180   0.596  -0.276   0.346
 H9   C9 #18     C10 #19    H10       5   1   1   5     0     -61.691    -0.864   0.284  -1.386   0.314
 H9   C9 #18     C10 #19    H11       5   1   1   5     0      58.620    -0.794   0.284  -1.386   0.314
 H10  C10 #19    O6 #23     H14       5   1   6  21     0     -54.863     0.291   0.596  -0.276   0.346
 H11  C10 #19    O6 #23     H14       5   1   6  21     0    -171.788     0.013   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     4.2252


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -64.854    23.100    63.800   -40.700   -81.194    -6.760

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.671    3.702    5.452   -1.750   -5.981  3.995  0.065 
 C3 #5      C1 #2       2.705    5.388    7.666   -2.279   14.790  4.193  0.068 
 C4 #6      N2 #3       2.772    2.537    3.919   -1.382  -15.060  3.995  0.065 
 N3 #7      N1 #1       3.736   -0.071    0.059   -0.130   23.055  3.680  0.072 
 N3 #7      C1 #2       4.051   -0.061    0.046   -0.107  -32.954  3.955  0.063 
 N3 #7      N2 #3       3.567   -0.069    0.107   -0.176   22.073  3.680  0.072 
 C5 #8      N1 #1       4.462   -0.048    0.016   -0.063   -1.666  3.995  0.065 
 C5 #8      C1 #2       4.392   -0.063    0.037   -0.100    1.965  4.193  0.068 
 C5 #8      N2 #3       3.518    0.017    0.317   -0.300   -1.445  3.995  0.065 
 C5 #8      C4 #6       3.507    0.164    0.598   -0.434    0.769  4.193  0.068 
 N4 #9      N1 #1       4.022   -0.067    0.043   -0.110   -2.406  3.869  0.071 
 N4 #9      C1 #2       3.565    0.042    0.381   -0.340    2.361  4.095  0.069 
 N4 #9      C4 #6       3.465    0.122    0.530   -0.408    1.015  4.095  0.069 
 N5 #10     C2 #4       3.499    0.062    0.417   -0.355   -6.657  4.055  0.068 
 N5 #10     C3 #5       4.080   -0.068    0.063   -0.131  -16.443  4.055  0.068 
 N5 #10     C4 #6       3.561    0.023    0.339   -0.316  -18.684  4.055  0.068 
 S1 #11     C1 #2       3.895   -0.118    0.255   -0.373   65.766  4.100  0.133 
 S1 #11     N2 #3       4.524   -0.080    0.018   -0.098  -59.560  3.876  0.136 
 S1 #11     C2 #4       3.999   -0.131    0.183   -0.314    9.380  4.100  0.133 
 S1 #11     N3 #7       3.355    0.054    0.681   -0.627  -59.829  3.830  0.132 
 S1 #11     C5 #8       4.607   -0.095    0.029   -0.124    3.766  4.100  0.133 
 O1 #12     N1 #1       3.494   -0.065    0.142   -0.207   28.318  3.680  0.074 
 O1 #12     C3 #5       3.346    0.115    0.496   -0.381  -10.829  3.955  0.064 
 O1 #12     N3 #7       3.664   -0.074    0.064   -0.137   32.858  3.620  0.074 
 O2 #13     N1 #1       3.581   -0.072    0.104   -0.176   27.642  3.680  0.074 
 O2 #13     C2 #4       4.551   -0.041    0.010   -0.051   -4.945  3.955  0.064 
 O2 #13     C3 #5       3.291    0.176    0.602   -0.425  -11.010  3.955  0.064 
 O2 #13     N3 #7       3.549   -0.073    0.095   -0.169   33.904  3.620  0.074 
 N6 #14     N1 #1       2.737    1.931    3.158   -1.227   54.186  3.816  0.072 
 N6 #14     C1 #2       4.057   -0.068    0.068   -0.135  -56.940  4.055  0.068 
 N6 #14     C3 #5       4.032   -0.068    0.073   -0.141  -13.558  4.055  0.068 
 C6 #15     C1 #2       4.400   -0.056    0.025   -0.080   28.775  4.075  0.067 
 C6 #15     N2 #3       3.084    0.388    0.963   -0.575  -24.135  3.843  0.069 
 C6 #15     C3 #5       3.607    0.007    0.302   -0.294    8.286  4.075  0.067 
 C6 #15     N3 #7       3.612   -0.060    0.126   -0.186  -20.590  3.795  0.067 
 C7 #16     C1 #2       4.671   -0.043    0.011   -0.054   14.182  4.075  0.067 
 C7 #16     N2 #3       3.398    0.010    0.316   -0.307  -15.288  3.843  0.069 
 C7 #16     C2 #4       3.219    0.488    1.103   -0.614    2.248  4.075  0.067 
 C7 #16     C3 #5       4.380   -0.057    0.026   -0.083    4.769  4.075  0.067 
 C7 #16     C5 #8       3.556    0.035    0.358   -0.323    0.706  4.075  0.067 
 C8 #17     N2 #3       4.266   -0.052    0.018   -0.069  -12.214  3.843  0.069 
 C8 #17     C2 #4       4.352   -0.058    0.028   -0.086    2.226  4.075  0.067 
 C8 #17     N4 #9       3.658   -0.045    0.190   -0.235    0.895  3.961  0.070 
 C9 #18     N2 #3       3.855   -0.069    0.066   -0.135  -13.500  3.843  0.069 
 C9 #18     C2 #4       4.076   -0.067    0.066   -0.133    2.375  4.075  0.067 
 C9 #18     N4 #9       3.541   -0.008    0.283   -0.290    0.924  3.961  0.070 
 C10 #19    C1 #2       4.657   -0.044    0.012   -0.055   14.222  4.075  0.067 
 C10 #19    N2 #3       3.651   -0.061    0.132   -0.193  -14.246  3.843  0.069 
 C10 #19    C2 #4       4.350   -0.058    0.029   -0.087    2.227  4.075  0.067 
 C10 #19    N4 #9       4.289   -0.058    0.025   -0.083    1.020  3.961  0.070 
 C10 #19    C6 #15      3.432    0.038    0.370   -0.332   10.726  3.938  0.068 
 C10 #19    C7 #16      3.291    0.167    0.603   -0.436    5.845  3.938  0.068 
 O3 #20     C2 #4       4.087   -0.059    0.039   -0.098   -5.753  3.936  0.063 
 O3 #20     C5 #8       3.838   -0.061    0.086   -0.148   -2.120  3.936  0.063 
 O3 #20     N4 #9       3.216    0.123    0.534   -0.412   -2.468  3.799  0.070 
 O3 #20     C9 #18      3.648   -0.065    0.103   -0.169  -12.824  3.771  0.068 
 O4 #21     N4 #9       4.349   -0.045    0.012   -0.057   -2.443  3.799  0.070 
 O4 #21     C6 #15      2.932    0.638    1.332   -0.694  -30.419  3.771  0.068 
 O4 #21     C10 #19     3.723   -0.068    0.080   -0.148  -12.568  3.771  0.068 
 O4 #21     O3 #20      2.656    1.261    2.273   -1.012   42.552  3.558  0.076 
 O5 #22     C1 #2       4.381   -0.046    0.016   -0.062  -30.215  3.936  0.063 
 O5 #22     N2 #3       3.105    0.113    0.534   -0.421   33.419  3.652  0.073 
 O5 #22     C2 #4       2.987    0.833    1.582   -0.749   -4.840  3.936  0.063 
 O5 #22     C3 #5       4.197   -0.055    0.027   -0.082   -9.948  3.936  0.063 
 O5 #22     C5 #8       3.506   -0.003    0.263   -0.266   -1.431  3.936  0.063 
 O5 #22     O3 #20      3.633   -0.075    0.058   -0.133   25.751  3.558  0.076 
 O5 #22     O4 #21      3.138    0.016    0.362   -0.346   29.749  3.558  0.076 
 O6 #23     C1 #2       3.612   -0.036    0.184   -0.220  -44.403  3.936  0.063 
 O6 #23     N2 #3       2.752    1.071    1.985   -0.915   45.695  3.652  0.073 
 O6 #23     C2 #4       3.719   -0.053    0.128   -0.181   -6.315  3.936  0.063 
 O6 #23     N4 #9       4.003   -0.063    0.035   -0.099   -2.652  3.799  0.070 
 O6 #23     N5 #10      3.518   -0.058    0.155   -0.213   56.951  3.742  0.071 
 O6 #23     C6 #15      3.499   -0.047    0.174   -0.221  -34.074  3.771  0.068 
 O6 #23     C7 #16      3.105    0.234    0.714   -0.480  -20.040  3.771  0.068 
 O6 #23     C8 #17      2.932    0.638    1.333   -0.695  -15.903  3.771  0.068 
 O6 #23     O5 #22      2.909    0.303    0.868   -0.564   32.050  3.558  0.076 
 H1 #24     C2 #4       3.241    0.032    0.169   -0.137    1.196  3.793  0.025 
 H1 #24     C3 #5       3.190    0.052    0.203   -0.151    2.619  3.793  0.025 
 H1 #24     C6 #15      2.804    0.256    0.540   -0.284    7.012  3.599  0.028 
 H1 #24     C7 #16      3.856   -0.024    0.011   -0.036    3.570  3.599  0.028 
 H2 #25     N2 #3       2.404   -0.015    0.036   -0.051  -23.019  2.540  0.018 
 H3 #26     N1 #1       2.417   -0.016    0.033   -0.049  -25.035  2.540  0.018 
 H4 #27     N1 #1       2.076    0.071    0.203   -0.132  -40.667  2.540  0.018 
 H4 #27     C1 #2       3.300   -0.030    0.046   -0.077   29.977  3.403  0.031 
 H4 #27     C4 #6       2.529    0.548    0.975   -0.427   12.206  3.403  0.031 
 H5 #28     C4 #6       3.310   -0.030    0.045   -0.075    9.370  3.403  0.031 
 H5 #28     O1 #12      2.412   -0.018    0.028   -0.046  -27.612  2.494  0.019 
 H6 #29     C2 #4       3.367    0.001    0.108   -0.107    0.000  3.793  0.025 
 H6 #29     C5 #8       2.571    1.214    1.816   -0.603    0.000  3.793  0.025 
 H6 #29     C8 #17      2.764    0.315    0.626   -0.310    0.000  3.599  0.028 
 H6 #29     C9 #18      2.876    0.170    0.410   -0.240    0.000  3.599  0.028 
 H6 #29     O3 #20      2.613    0.282    0.619   -0.337    0.000  3.325  0.035 
 H6 #29     O4 #21      2.788    0.080    0.302   -0.222    0.000  3.325  0.035 
 H6 #29     H1 #24      2.424    0.089    0.251   -0.162    0.000  2.970  0.022 
 H7 #30     C1 #2       3.920   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H7 #30     N2 #3       2.773    0.175    0.439   -0.264    0.000  3.450  0.032 
 H7 #30     C2 #4       2.900    0.294    0.574   -0.280    0.000  3.793  0.025 
 H7 #30     C5 #8       3.819   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H7 #30     N4 #9       2.666    0.582    1.002   -0.420    0.000  3.633  0.028 
 H7 #30     C9 #18      2.843    0.206    0.466   -0.259    0.000  3.599  0.028 
 H7 #30     C10 #19     3.232   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H7 #30     O4 #21      3.345   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H7 #30     O5 #22      2.841    0.046    0.243   -0.196    0.000  3.325  0.035 
 H7 #30     O6 #23      2.577    0.348    0.716   -0.368    0.000  3.325  0.035 
 H7 #30     H6 #29      3.080   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #31     C6 #15      3.330   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H8 #31     C10 #19     2.683    0.474    0.850   -0.376    0.000  3.599  0.028 
 H8 #31     O3 #20      2.901    0.019    0.190   -0.172    0.000  3.325  0.035 
 H8 #31     O5 #22      3.324   -0.035    0.035   -0.071    0.000  3.325  0.035 
 H8 #31     O6 #23      2.894    0.022    0.196   -0.174    0.000  3.325  0.035 
 H8 #31     H7 #30      2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H9 #32     C6 #15      3.053    0.046    0.210   -0.164    0.000  3.599  0.028 
 H9 #32     C7 #16      3.280   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H9 #32     O4 #21      2.478    0.596    1.070   -0.473    0.000  3.325  0.035 
 H9 #32     O6 #23      3.375   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H9 #32     H8 #31      2.814   -0.019    0.043   -0.061    0.000  2.970  0.022 
 H10 #33    C8 #17      3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H10 #33    O5 #22      2.645    0.231    0.543   -0.312    0.000  3.325  0.035 
 H10 #33    H9 #32      2.511    0.039    0.168   -0.129    0.000  2.970  0.022 
 H11 #34    C8 #17      2.865    0.182    0.428   -0.247    0.000  3.599  0.028 
 H11 #34    O5 #22      3.377   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H11 #34    H8 #31      2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H11 #34    H9 #32      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H12 #35    C6 #15      3.277   -0.033    0.033   -0.066   16.036  3.276  0.033 
 H12 #35    C8 #17      2.777    0.056    0.250   -0.194    9.868  3.276  0.033 
 H12 #35    H7 #30      2.173    0.196    0.411   -0.215    0.000  2.792  0.021 
 H12 #35    H8 #31      2.880   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H13 #36    C6 #15      3.101   -0.028    0.066   -0.095   22.578  3.276  0.033 
 H13 #36    C7 #16      2.387    0.740    1.252   -0.512   11.446  3.276  0.033 
 H13 #36    C9 #18      3.202   -0.033    0.044   -0.077    8.578  3.276  0.033 
 H13 #36    O3 #20      2.078    0.039    0.155   -0.116  -42.444  2.469  0.019 
 H13 #36    H6 #29      2.848   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H13 #36    H8 #31      2.443    0.009    0.110   -0.101    0.000  2.792  0.021 
 H13 #36    H12 #35     2.526   -0.021    0.033   -0.054   20.629  2.614  0.022 
 H14 #37    C1 #2       2.752    0.154    0.403   -0.249   34.137  3.403  0.031 
 H14 #37    N2 #3       1.828    0.460    0.758   -0.298  -40.095  2.540  0.018 
 H14 #37    C2 #4       2.842    0.078    0.280   -0.202    4.841  3.403  0.031 
 H14 #37    N4 #9       3.305   -0.034    0.033   -0.067    1.884  3.299  0.034 
 H14 #37    C6 #15      3.105   -0.029    0.065   -0.094   22.553  3.276  0.033 
 H14 #37    C7 #16      3.052   -0.024    0.081   -0.105   11.991  3.276  0.033 
 H14 #37    C8 #17      3.255   -0.033    0.036   -0.069   11.254  3.276  0.033 
 H14 #37    C9 #18      2.635    0.179    0.450   -0.272   10.389  3.276  0.033 
 H14 #37    O5 #22      2.566   -0.018    0.011   -0.029  -28.437  2.469  0.019 
 H14 #37    H2 #25      2.355   -0.006    0.079   -0.085   22.090  2.614  0.022 
 H14 #37    H7 #30      2.496   -0.003    0.085   -0.088    0.000  2.792  0.021 
 H14 #37    H10 #33     2.224    0.135    0.320   -0.185    0.000  2.792  0.021 
 H14 #37    H11 #34     2.835   -0.021    0.017   -0.038    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEBFEB01

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N          21
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    N1 #3        40    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 H1 #13       28    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 N1B #21      40    C7B #22      37    C9B #23      37    H1B #24      28
 C8B #25      37    H8B #26       5    H7B #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO     O1 #2       OP     N1 #3       NC=C   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 H1 #13      HNCC   H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 N1B #21     NC=C   C7B #22     CB     C9B #23     CB     H1B #24     HNCC
 C8B #25     CB     H8B #26     HC     H7B #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.391    O1 #2     -0.700    N1 #3     -0.776    C1 #4     -0.139
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    C7 #10     0.100    C8 #11    -0.150    C9 #12    -0.150
 H1 #13     0.400    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.150    H8 #20     0.150
 N1B #21   -0.776    C7B #22    0.100    C9B #23   -0.150    H1B #24    0.400
 C8B #25   -0.150    H8B #26    0.150    H7B #27    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 N1B #21    0.000    C7B #22    0.000    C9B #23    0.000    H1B #24    0.000
 C8B #25    0.000    H8B #26    0.000    H7B #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -30.89478
 
 Bond Stretching          3.22061
 Angle Bending           10.53175
 Out-of-Plane Bending    -1.31315
 Stretch-Bend            -2.19903
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          15.78318
     Total Torsion       15.78318
 Nonbonded
     vdW Repulsion       48.58450
     vdW Attraction     -24.61494
     Net vdW             23.96957
 Electrostatic          -80.88771
 
     RMS gradient =  9.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.510    1.510    0.000     0.000     8.296
 P1 #1      N1 #3         25   40     0      1.687    1.660    0.027     0.232     4.629
 P1 #1      C1 #4         25   37     0      1.791    1.755    0.036     0.309     3.586
 P1 #1      N1B #21       25   40     0      1.687    1.660    0.027     0.232     4.629
 N1 #3      C7 #10        40   37     0      1.407    1.398    0.009     0.032     6.168
 N1 #3      H1 #13        40   28     0      1.010    1.018   -0.008     0.028     6.576
 C1 #4      C2 #5         37   37     0      1.402    1.374    0.028     0.289     5.573
 C1 #4      C6 #9         37   37     0      1.402    1.374    0.028     0.307     5.573
 C2 #5      C3 #6         37   37     0      1.396    1.374    0.022     0.179     5.573
 C2 #5      H2 #14        37    5     0      1.089    1.084    0.005     0.008     5.306
 C3 #6      C4 #7         37   37     0      1.394    1.374    0.020     0.157     5.573
 C3 #6      H3 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #7      C5 #8         37   37     0      1.394    1.374    0.020     0.154     5.573
 C4 #7      H4 #16        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #8      C6 #9         37   37     0      1.395    1.374    0.021     0.173     5.573
 C5 #8      H5 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #9      H6 #18        37    5     0      1.089    1.084    0.005     0.009     5.306
 C7 #10     C8 #11        37   37     0      1.381    1.374    0.007     0.022     5.573
 C7 #10     C7B #22       37   37     0      1.397    1.374    0.023     0.205     5.573
 C8 #11     C9 #12        37   37     0      1.398    1.374    0.024     0.212     5.573
 C8 #11     H7 #19        37    5     0      1.084    1.084    0.000     0.000     5.306
 C9 #12     H8 #20        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #12     C9B #23       37   37     0      1.405    1.374    0.031     0.358     5.573
 N1B #21    C7B #22       40   37     0      1.407    1.398    0.009     0.032     6.168
 N1B #21    H1B #24       40   28     0      1.010    1.018   -0.008     0.028     6.576
 C7B #22    C8B #25       37   37     0      1.382    1.374    0.008     0.022     5.573
 C9B #23    C8B #25       37   37     0      1.398    1.374    0.024     0.212     5.573
 C9B #23    H8B #26       37    5     0      1.088    1.084    0.004     0.005     5.306
 C8B #25    H7B #27       37    5     0      1.084    1.084    0.000     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     3.2206


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      N1    32   25   40    0     114.271    119.057     -4.786      0.582      1.122
 O1   P1 #1      C1    32   25   37    0     112.835    113.430     -0.595      0.009      1.097
 O1   P1 #1      N1B   32   25   40    0     114.271    119.057     -4.786      0.582      1.122
 N1   P1 #1      C1    40   25   37    0     110.544    112.107     -1.563      0.052      0.965
 N1   P1 #1      N1B   40   25   40    0      92.784     95.270     -2.486      0.206      1.496
 C1   P1 #1      N1B   37   25   40    0     110.544    112.107     -1.563      0.052      0.965
 P1   N1 #3      C7    25   40   37    0     110.600    117.977     -7.377      1.089      0.868
 P1   N1 #3      H1    25   40   28    0     115.074    120.000     -4.926      0.267      0.485
 C7   N1 #3      H1    37   40   28    0     112.258    110.288      1.970      0.056      0.662
 P1   C1 #4      C2    25   37   37    0     120.779    121.600     -0.821      0.011      0.718
 P1   C1 #4      C6    25   37   37    0     120.241    121.600     -1.359      0.029      0.718
 C2   C1 #4      C6    37   37   37    0     118.981    119.977     -0.996      0.015      0.669
 C1   C2 #5      C3    37   37   37    0     120.476    119.977      0.499      0.004      0.669
 C1   C2 #5      H2    37   37    5    0     119.814    120.571     -0.757      0.007      0.563
 C3   C2 #5      H2    37   37    5    0     119.709    120.571     -0.862      0.009      0.563
 C2   C3 #6      C4    37   37   37    0     120.005    119.977      0.028      0.000      0.669
 C2   C3 #6      H3    37   37    5    0     119.967    120.571     -0.604      0.005      0.563
 C4   C3 #6      H3    37   37    5    0     120.028    120.571     -0.543      0.004      0.563
 C3   C4 #7      C5    37   37   37    0     120.056    119.977      0.079      0.000      0.669
 C3   C4 #7      H4    37   37    5    0     119.973    120.571     -0.598      0.004      0.563
 C5   C4 #7      H4    37   37    5    0     119.971    120.571     -0.600      0.004      0.563
 C4   C5 #8      C6    37   37   37    0     119.959    119.977     -0.018      0.000      0.669
 C4   C5 #8      H5    37   37    5    0     120.066    120.571     -0.505      0.003      0.563
 C6   C5 #8      H5    37   37    5    0     119.974    120.571     -0.597      0.004      0.563
 C1   C6 #9      C5    37   37   37    0     120.522    119.977      0.545      0.004      0.669
 C1   C6 #9      H6    37   37    5    0     119.635    120.571     -0.936      0.011      0.563
 C5   C6 #9      H6    37   37    5    0     119.843    120.571     -0.728      0.007      0.563
 N1   C7 #10     C8    40   37   37    0     126.822    121.633      5.189      0.594      1.045
 N1   C7 #10     C7B   40   37   37    0     111.829    121.633     -9.804      2.352      1.045
 C8   C7 #10     C7B   37   37   37    0     121.219    119.977      1.242      0.022      0.669
 C7   C8 #11     C9    37   37   37    0     118.133    119.977     -1.844      0.051      0.669
 C7   C8 #11     H7    37   37    5    0     121.260    120.571      0.689      0.006      0.563
 C9   C8 #11     H7    37   37    5    0     120.604    120.571      0.033      0.000      0.563
 C8   C9 #12     H8    37   37    5    0     119.737    120.571     -0.834      0.009      0.563
 C8   C9 #12     C9B   37   37   37    0     120.637    119.977      0.660      0.006      0.669
 H8   C9 #12     C9B    5   37   37    0     119.620    120.571     -0.951      0.011      0.563
 P1   N1B #21    C7B   25   40   37    0     110.599    117.977     -7.378      1.089      0.868
 P1   N1B #21    H1B   25   40   28    0     115.074    120.000     -4.926      0.267      0.485
 C7B  N1B #21    H1B   37   40   28    0     112.259    110.288      1.971      0.056      0.662
 C7   C7B #22    N1B   37   37   40    0     111.830    121.633     -9.803      2.352      1.045
 C7   C7B #22    C8B   37   37   37    0     121.218    119.977      1.241      0.022      0.669
 N1B  C7B #22    C8B   40   37   37    0     126.823    121.633      5.190      0.595      1.045
 C9   C9B #23    C8B   37   37   37    0     120.639    119.977      0.662      0.006      0.669
 C9   C9B #23    H8B   37   37    5    0     119.620    120.571     -0.951      0.011      0.563
 C8B  C9B #23    H8B   37   37    5    0     119.735    120.571     -0.836      0.009      0.563
 C7B  C8B #25    C9B   37   37   37    0     118.133    119.977     -1.844      0.050      0.669
 C7B  C8B #25    H7B   37   37    5    0     121.256    120.571      0.685      0.006      0.563
 C9B  C8B #25    H7B   37   37    5    0     120.608    120.571      0.037      0.000      0.563

     TOTAL ANGLE STRAIN ENERGY =    10.5317


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      N1    32   25   40    0     114.271     -4.786      0.000      0.001      0.300
 N1   P1 #1      O1    40   25   32    0     114.271     -4.786      0.027     -0.098      0.300
 O1   P1 #1      C1    32   25   37    0     112.835     -0.595      0.000      0.000      0.300
 C1   P1 #1      O1    37   25   32    0     112.835     -0.595      0.036     -0.016      0.300
 O1   P1 #1      N1B   32   25   40    0     114.271     -4.786      0.000      0.001      0.300
 N1B  P1 #1      O1    40   25   32    0     114.271     -4.786      0.027     -0.098      0.300
 N1   P1 #1      C1    40   25   37    0     110.544     -1.563      0.027     -0.032      0.300
 C1   P1 #1      N1    37   25   40    0     110.544     -1.563      0.036     -0.042      0.300
 N1   P1 #1      N1B   40   25   40    0      92.784     -2.486      0.027     -0.051      0.300
 N1B  P1 #1      N1    40   25   40    0      92.784     -2.486      0.027     -0.051      0.300
 C1   P1 #1      N1B   37   25   40    0     110.544     -1.563      0.036     -0.042      0.300
 N1B  P1 #1      C1    40   25   37    0     110.544     -1.563      0.027     -0.032      0.300
 P1   N1 #3      C7    25   40   37    0     110.600     -7.377      0.027     -0.251      0.500
 C7   N1 #3      P1    37   40   25    0     110.600     -7.377      0.009     -0.048      0.300
 P1   N1 #3      H1    25   40   28    0     115.074     -4.926      0.027     -0.117      0.350
 H1   N1 #3      P1    28   40   25    0     115.074     -4.926     -0.008      0.005      0.050
 C7   N1 #3      H1    37   40   28    0     112.258      1.970      0.009      0.018      0.423
 H1   N1 #3      C7    28   40   37    0     112.258      1.970     -0.008     -0.007      0.186
 P1   C1 #4      C2    25   37   37    0     120.779     -0.821      0.036     -0.037      0.500
 C2   C1 #4      P1    37   37   25    0     120.779     -0.821      0.028     -0.017      0.300
 P1   C1 #4      C6    25   37   37    0     120.241     -1.359      0.036     -0.061      0.500
 C6   C1 #4      P1    37   37   25    0     120.241     -1.359      0.028     -0.029      0.300
 C2   C1 #4      C6    37   37   37    0     118.981     -0.996      0.028      0.028     -0.411
 C6   C1 #4      C2    37   37   37    0     118.981     -0.996      0.028      0.029     -0.411
 C1   C2 #5      C3    37   37   37    0     120.476      0.499      0.028     -0.014     -0.411
 C3   C2 #5      C1    37   37   37    0     120.476      0.499      0.022     -0.011     -0.411
 C1   C2 #5      H2    37   37    5    0     119.814     -0.757      0.028     -0.013      0.250
 H2   C2 #5      C1     5   37   37    0     119.814     -0.757      0.005     -0.002      0.279
 C3   C2 #5      H2    37   37    5    0     119.709     -0.862      0.022     -0.012      0.250
 H2   C2 #5      C3     5   37   37    0     119.709     -0.862      0.005     -0.003      0.279
 C2   C3 #6      C4    37   37   37    0     120.005      0.028      0.022     -0.001     -0.411
 C4   C3 #6      C2    37   37   37    0     120.005      0.028      0.020     -0.001     -0.411
 C2   C3 #6      H3    37   37    5    0     119.967     -0.604      0.022     -0.008      0.250
 H3   C3 #6      C2     5   37   37    0     119.967     -0.604      0.003     -0.001      0.279
 C4   C3 #6      H3    37   37    5    0     120.028     -0.543      0.020     -0.007      0.250
 H3   C3 #6      C4     5   37   37    0     120.028     -0.543      0.003     -0.001      0.279
 C3   C4 #7      C5    37   37   37    0     120.056      0.079      0.020     -0.002     -0.411
 C5   C4 #7      C3    37   37   37    0     120.056      0.079      0.020     -0.002     -0.411
 C3   C4 #7      H4    37   37    5    0     119.973     -0.598      0.020     -0.008      0.250
 H4   C4 #7      C3     5   37   37    0     119.973     -0.598      0.003     -0.001      0.279
 C5   C4 #7      H4    37   37    5    0     119.971     -0.600      0.020     -0.008      0.250
 H4   C4 #7      C5     5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C4   C5 #8      C6    37   37   37    0     119.959     -0.018      0.020      0.000     -0.411
 C6   C5 #8      C4    37   37   37    0     119.959     -0.018      0.021      0.000     -0.411
 C4   C5 #8      H5    37   37    5    0     120.066     -0.505      0.020     -0.006      0.250
 H5   C5 #8      C4     5   37   37    0     120.066     -0.505      0.003     -0.001      0.279
 C6   C5 #8      H5    37   37    5    0     119.974     -0.597      0.021     -0.008      0.250
 H5   C5 #8      C6     5   37   37    0     119.974     -0.597      0.003     -0.001      0.279
 C1   C6 #9      C5    37   37   37    0     120.522      0.545      0.028     -0.016     -0.411
 C5   C6 #9      C1    37   37   37    0     120.522      0.545      0.021     -0.012     -0.411
 C1   C6 #9      H6    37   37    5    0     119.635     -0.936      0.028     -0.017      0.250
 H6   C6 #9      C1     5   37   37    0     119.635     -0.936      0.005     -0.003      0.279
 C5   C6 #9      H6    37   37    5    0     119.843     -0.728      0.021     -0.010      0.250
 H6   C6 #9      C5     5   37   37    0     119.843     -0.728      0.005     -0.002      0.279
 N1   C7 #10     C8    40   37   37    0     126.822      5.189      0.009      0.101      0.901
 C8   C7 #10     N1    37   37   40    0     126.822      5.189      0.007      0.042      0.429
 N1   C7 #10     C7B   40   37   37    0     111.829     -9.804      0.009     -0.190      0.901
 C7B  C7 #10     N1    37   37   40    0     111.829     -9.804      0.023     -0.244      0.429
 C8   C7 #10     C7B   37   37   37    0     121.219      1.242      0.007     -0.010     -0.411
 C7B  C7 #10     C8    37   37   37    0     121.219      1.242      0.023     -0.030     -0.411
 C7   C8 #11     C9    37   37   37    0     118.133     -1.844      0.007      0.014     -0.411
 C9   C8 #11     C7    37   37   37    0     118.133     -1.844      0.024      0.045     -0.411
 C7   C8 #11     H7    37   37    5    0     121.260      0.689      0.007      0.003      0.250
 H7   C8 #11     C7     5   37   37    0     121.260      0.689      0.000      0.000      0.279
 C9   C8 #11     H7    37   37    5    0     120.604      0.033      0.024      0.000      0.250
 H7   C8 #11     C9     5   37   37    0     120.604      0.033      0.000      0.000      0.279
 C8   C9 #12     H8    37   37    5    0     119.737     -0.834      0.024     -0.012      0.250
 H8   C9 #12     C8     5   37   37    0     119.737     -0.834      0.004     -0.002      0.279
 C8   C9 #12     C9B   37   37   37    0     120.637      0.660      0.024     -0.016     -0.411
 C9B  C9 #12     C8    37   37   37    0     120.637      0.660      0.031     -0.021     -0.411
 H8   C9 #12     C9B    5   37   37    0     119.620     -0.951      0.004     -0.002      0.279
 C9B  C9 #12     H8    37   37    5    0     119.620     -0.951      0.031     -0.018      0.250
 P1   N1B #21    C7B   25   40   37    0     110.599     -7.378      0.027     -0.251      0.500
 C7B  N1B #21    P1    37   40   25    0     110.599     -7.378      0.009     -0.048      0.300
 P1   N1B #21    H1B   25   40   28    0     115.074     -4.926      0.027     -0.117      0.350
 H1B  N1B #21    P1    28   40   25    0     115.074     -4.926     -0.008      0.005      0.050
 C7B  N1B #21    H1B   37   40   28    0     112.259      1.971      0.009      0.018      0.423
 H1B  N1B #21    C7B   28   40   37    0     112.259      1.971     -0.008     -0.007      0.186
 C7   C7B #22    N1B   37   37   40    0     111.830     -9.803      0.023     -0.244      0.429
 N1B  C7B #22    C7    40   37   37    0     111.830     -9.803      0.009     -0.190      0.901
 C7   C7B #22    C8B   37   37   37    0     121.218      1.241      0.023     -0.030     -0.411
 C8B  C7B #22    C7    37   37   37    0     121.218      1.241      0.008     -0.010     -0.411
 N1B  C7B #22    C8B   40   37   37    0     126.823      5.190      0.009      0.101      0.901
 C8B  C7B #22    N1B   37   37   40    0     126.823      5.190      0.008      0.042      0.429
 C9   C9B #23    C8B   37   37   37    0     120.639      0.662      0.031     -0.021     -0.411
 C8B  C9B #23    C9    37   37   37    0     120.639      0.662      0.024     -0.016     -0.411
 C9   C9B #23    H8B   37   37    5    0     119.620     -0.951      0.031     -0.018      0.250
 H8B  C9B #23    C9     5   37   37    0     119.620     -0.951      0.004     -0.002      0.279
 C8B  C9B #23    H8B   37   37    5    0     119.735     -0.836      0.024     -0.012      0.250
 H8B  C9B #23    C8B    5   37   37    0     119.735     -0.836      0.004     -0.002      0.279
 C7B  C8B #25    C9B   37   37   37    0     118.133     -1.844      0.008      0.014     -0.411
 C9B  C8B #25    C7B   37   37   37    0     118.133     -1.844      0.024      0.045     -0.411
 C7B  C8B #25    H7B   37   37    5    0     121.256      0.685      0.008      0.003      0.250
 H7B  C8B #25    C7B    5   37   37    0     121.256      0.685      0.000      0.000      0.279
 C9B  C8B #25    H7B   37   37    5    0     120.608      0.037      0.024      0.001      0.250
 H7B  C8B #25    C9B    5   37   37    0     120.608      0.037      0.000      0.000      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.1990


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C7   H1 #13        25 40 37 28       -45.137      -0.223     -0.005
 P1   N1   H1   C7 #10        25 40 28 37        47.096      -0.243     -0.005
 C7   N1   H1   P1 #1         37 40 28 25       -45.798      -0.230     -0.005
 P1   C1   C2   C6 #9         25 37 37 37         0.000       0.000      0.035
 P1   C1   C6   C2 #5         25 37 37 37         0.000       0.000      0.035
 C2   C1   C6   P1 #1         37 37 37 25         0.000       0.000      0.035
 C1   C2   C3   H2 #14        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #6         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #4         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #15        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #5         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #16        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H6 #18        37 37 37  5         0.000       0.000      0.015
 C1   C6   H6   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C6   H6   C1 #4         37 37  5 37         0.000       0.000      0.015
 N1   C7   C8   C7B #22       40 37 37 37        -3.840       0.015      0.046
 N1   C7   C7B  C8 #11        40 37 37 37         3.311       0.011      0.046
 C8   C7   C7B  N1 #3         37 37 37 40        -3.594       0.013      0.046
 C7   C8   C9   H7 #19        37 37 37  5         0.486       0.000      0.015
 C7   C8   H7   C9 #12        37 37  5 37        -0.502       0.000      0.015
 C9   C8   H7   C7 #10        37 37  5 37         0.498       0.000      0.015
 C8   C9   H8   C9B #23       37 37  5 37        -0.784       0.000      0.015
 C8   C9   C9B  H8 #20        37 37 37  5         0.791       0.000      0.015
 H8   C9   C9B  C8 #11         5 37 37 37        -0.783       0.000      0.015
 P1   N1B  C7B  H1B #24       25 40 37 28        45.136      -0.223     -0.005
 P1   N1B  H1B  C7B #22       25 40 28 37       -47.096      -0.243     -0.005
 C7B  N1B  H1B  P1 #1         37 40 28 25        45.798      -0.230     -0.005
 C7   C7B  N1B  C8B #25       37 37 40 37         3.307       0.011      0.046
 C7   C7B  C8B  N1B #21       37 37 37 40        -3.590       0.013      0.046
 N1B  C7B  C8B  C7 #10        40 37 37 37         3.836       0.015      0.046
 C9   C9B  C8B  H8B #26       37 37 37  5         0.787       0.000      0.015
 C9   C9B  H8B  C8B #25       37 37  5 37        -0.779       0.000      0.015
 C8B  C9B  H8B  C9 #12        37 37  5 37         0.780       0.000      0.015
 C7B  C8B  C9B  H7B #27       37 37 37  5        -0.497       0.000      0.015
 C7B  C8B  H7B  C9B #23       37 37  5 37         0.513       0.000      0.015
 C9B  C8B  H7B  C7B #22       37 37  5 37        -0.509       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.3131


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #3      C7 #10     C8       25  40  37  37     0     173.825     0.046   0.000   4.000   0.000
 P1   N1 #3      C7 #10     C7B      25  40  37  37     0     -10.312     0.128   0.000   4.000   0.000
 P1   C1 #4      C2 #5      C3       25  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 P1   C1 #4      C2 #5      H2       25  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 P1   C1 #4      C6 #9      C5       25  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 P1   C1 #4      C6 #9      H6       25  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 P1   N1B #21    C7B #22    C7       25  40  37  37     0      10.312     0.128   0.000   4.000   0.000
 P1   N1B #21    C7B #22    C8B      25  40  37  37     0    -173.821     0.046   0.000   4.000   0.000
 O1   P1 #1      N1 #3      C7       32  25  40  37     0    -104.311     0.266   0.000   0.000   0.316
 O1   P1 #1      N1 #3      H1       32  25  40  28     0      24.196     0.205   0.000   0.000   0.316
 O1   P1 #1      C1 #4      C2       32  25  37  37     0       0.000     0.000   0.000   0.000   0.000
 O1   P1 #1      C1 #4      C6       32  25  37  37     0    -180.000     0.000   0.000   0.000   0.000
 O1   P1 #1      N1B #21    C7B      32  25  40  37     0     104.312     0.266   0.000   0.000   0.316
 O1   P1 #1      N1B #21    H1B      32  25  40  28     0     -24.196     0.205   0.000   0.000   0.316
 N1   P1 #1      C1 #4      C2       40  25  37  37     0     129.353     0.000   0.000   0.000   0.000
 N1   P1 #1      C1 #4      C6       40  25  37  37     0     -50.647     0.000   0.000   0.000   0.000
 N1   P1 #1      N1B #21    C7B      40  25  40  37     0     -13.941     0.276   0.000   0.000   0.316
 N1   P1 #1      N1B #21    H1B      40  25  40  28     0    -142.449     0.219   0.000   0.000   0.316
 N1   C7 #10     C8 #11     C9       40  37  37  37     0     176.682     0.023   0.000   7.000   0.000
 N1   C7 #10     C8 #11     H7       40  37  37   5     0      -2.749     0.016   0.000   7.000   0.000
 N1   C7 #10     C7B #22    N1B      40  37  37  40     0       0.000     0.000   0.000   7.000   0.000
 N1   C7 #10     C7B #22    C8B      40  37  37  37     0    -176.132     0.032   0.000   7.000   0.000
 C1   P1 #1      N1 #3      C7       37  25  40  37     0     127.110     0.305   0.000   0.000   0.316
 C1   P1 #1      N1 #3      H1       37  25  40  28     0    -104.384     0.266   0.000   0.000   0.316
 C1   P1 #1      N1B #21    C7B      37  25  40  37     0    -127.109     0.305   0.000   0.000   0.316
 C1   P1 #1      N1B #21    H1B      37  25  40  28     0     104.383     0.266   0.000   0.000   0.316
 C1   C2 #5      C3 #6      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #4      P1 #1      N1B      37  37  25  40     0    -129.353     0.000   0.000   0.000   0.000
 C2   C1 #4      C6 #9      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H2       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C1 #4      P1 #1      N1B      37  37  25  40     0      50.647     0.000   0.000   0.000   0.000
 C6   C1 #4      C2 #5      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   N1 #3      P1 #1      N1B      37  40  25  40     0      13.942     0.276   0.000   0.000   0.316
 C7   C8 #11     C9 #12     H8       37  37  37   5     0     179.744     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C9B      37  37  37  37     0      -1.167     0.003   0.000   7.000   0.000
 C7   C7B #22    N1B #21    H1B      37  37  40  28     0     140.329     3.644   0.715   2.628   3.355
 C7   C7B #22    C8B #25    C9B      37  37  37  37     0      -1.166     0.003   0.000   7.000   0.000
 C7   C7B #22    C8B #25    H7B      37  37  37   5     0     178.252     0.007   0.000   7.000   0.000
 C8   C7 #10     N1 #3      H1       37  37  40  28     0      43.808     2.442   0.715   2.628   3.355
 C8   C7 #10     C7B #22    N1B      37  37  37  40     0     176.128     0.032   0.000   7.000   0.000
 C8   C7 #10     C7B #22    C8B      37  37  37  37     0      -0.004     0.000   0.000   7.000   0.000
 C8   C9 #12     C9B #23    C8B      37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C8   C9 #12     C9B #23    H8B      37  37  37   5     0    -179.091     0.002   0.000   7.000   0.000
 C9   C8 #11     C7 #10     C7B      37  37  37  37     0       1.174     0.003   0.000   7.000   0.000
 C9   C9B #23    C8B #25    C7B      37  37  37  37     0       1.159     0.003   0.000   7.000   0.000
 C9   C9B #23    C8B #25    H7B      37  37  37   5     0    -178.263     0.006   0.000   7.000   0.000
 H1   N1 #3      P1 #1      N1B      28  40  25  40     0     142.449     0.219   0.000   0.000   0.316
 H1   N1 #3      C7 #10     C7B      28  40  37  37     0    -140.329     3.644   0.715   2.628   3.355
 H2   C2 #5      C3 #6      H3        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H3   C3 #6      C4 #7      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H4   C4 #7      C5 #8      H5        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C5 #8      C6 #9      H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H7   C8 #11     C7 #10     C7B       5  37  37  37     0    -178.257     0.006   0.000   7.000   0.000
 H7   C8 #11     C9 #12     H8        5  37  37   5     0      -0.821     0.001   0.000   7.000   0.000
 H7   C8 #11     C9 #12     C9B       5  37  37  37     0     178.268     0.006   0.000   7.000   0.000
 H8   C9 #12     C9B #23    C8B       5  37  37  37     0     179.094     0.002   0.000   7.000   0.000
 H8   C9 #12     C9B #23    H8B       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N1B  C7B #22    C8B #25    C9B      40  37  37  37     0    -176.680     0.023   0.000   7.000   0.000
 N1B  C7B #22    C8B #25    H7B      40  37  37   5     0       2.739     0.016   0.000   7.000   0.000
 C7B  C8B #25    C9B #23    H8B      37  37  37   5     0    -179.747     0.000   0.000   7.000   0.000
 H1B  N1B #21    C7B #22    C8B      28  40  37  37     0     -43.804     2.443   0.715   2.628   3.355
 H8B  C9B #23    C8B #25    H7B       5  37  37   5     0       0.830     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.7832


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -56.918    23.970    48.585   -24.615   -80.888     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O1 #2       3.100    0.536    1.161   -0.625    8.303  3.955  0.064 
 C2 #5      N1 #3       3.996   -0.068    0.082   -0.149    7.165  4.055  0.068 
 C3 #6      P1 #1       4.083   -0.122    0.094   -0.216  -12.573  3.995  0.125 
 C3 #6      O1 #2       4.494   -0.043    0.012   -0.056    7.674  3.955  0.064 
 C4 #7      P1 #1       4.594   -0.079    0.020   -0.099  -14.918  3.995  0.125 
 C4 #7      C1 #4       2.804    3.840    5.656   -1.815    1.820  4.193  0.068 
 C5 #8      P1 #1       4.079   -0.122    0.095   -0.217  -12.587  3.995  0.125 
 C5 #8      N1 #3       4.653   -0.044    0.011   -0.055    8.219  4.055  0.068 
 C5 #8      C2 #5       2.790    4.023    5.894   -1.871    1.973  4.193  0.068 
 C6 #9      O1 #2       4.035   -0.063    0.050   -0.113    6.402  3.955  0.064 
 C6 #9      N1 #3       3.329    0.249    0.739   -0.490    8.580  4.055  0.068 
 C6 #9      C3 #6       2.789    4.040    5.917   -1.876    1.974  4.193  0.068 
 C7 #10     O1 #2       3.518    0.000    0.276   -0.276   -4.886  3.955  0.064 
 C7 #10     C1 #4       3.887   -0.047    0.176   -0.222   -0.879  4.193  0.068 
 C7 #10     C6 #9       4.130   -0.067    0.082   -0.150   -1.192  4.193  0.068 
 C8 #11     P1 #1       3.897   -0.122    0.171   -0.293  -13.165  3.995  0.125 
 C9 #12     N1 #3       3.724   -0.039    0.197   -0.236    7.680  4.055  0.068 
 H1 #13     C1 #4       3.455   -0.031    0.026   -0.057   -3.950  3.403  0.031 
 H1 #13     C8 #11      2.730    0.177    0.439   -0.262   -5.375  3.403  0.031 
 H2 #14     P1 #1       2.920    0.106    0.463   -0.358   17.495  3.449  0.061 
 H2 #14     O1 #2       2.670    0.238    0.549   -0.311  -12.818  3.368  0.034 
 H2 #14     C4 #7       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #14     C5 #8       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #14     C6 #9       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #15     C1 #4       3.412   -0.006    0.092   -0.098   -1.500  3.793  0.025 
 H3 #15     C5 #8       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #15     C6 #9       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H3 #15     H2 #14      2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H4 #16     C1 #4       3.891   -0.024    0.018   -0.042   -1.757  3.793  0.025 
 H4 #16     C2 #5       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #16     C6 #9       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #16     H3 #15      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H5 #17     C1 #4       3.413   -0.006    0.092   -0.098   -1.500  3.793  0.025 
 H5 #17     C2 #5       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5 #17     C3 #6       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #17     H4 #16      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H6 #18     P1 #1       2.906    0.122    0.491   -0.370   17.582  3.449  0.061 
 H6 #18     N1 #3       3.047    0.038    0.203   -0.164  -12.481  3.563  0.030 
 H6 #18     C2 #5       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #18     C3 #6       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H6 #18     C4 #7       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H6 #18     C7 #10      3.537   -0.018    0.059   -0.078    1.389  3.793  0.025 
 H6 #18     H5 #17      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H7 #19     N1 #3       2.795    0.244    0.532   -0.287  -10.191  3.563  0.030 
 H7 #19     H1 #13      2.707   -0.020    0.031   -0.052    7.228  2.792  0.021 
 H8 #20     C7 #10      3.373    0.000    0.106   -0.106    1.091  3.793  0.025 
 H8 #20     H7 #19      2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 N1B #21    C2 #5       3.996   -0.068    0.082   -0.149    7.165  4.055  0.068 
 N1B #21    C5 #8       4.653   -0.044    0.011   -0.055    8.219  4.055  0.068 
 N1B #21    C6 #9       3.329    0.249    0.739   -0.490    8.580  4.055  0.068 
 N1B #21    C8 #11      3.623   -0.007    0.276   -0.283    7.892  4.055  0.068 
 N1B #21    C9 #12      4.160   -0.066    0.049   -0.115    9.182  4.055  0.068 
 N1B #21    H6 #18      3.047    0.038    0.203   -0.164  -12.481  3.563  0.030 
 C7B #22    O1 #2       3.518    0.000    0.276   -0.276   -4.886  3.955  0.064 
 C7B #22    C1 #4       3.887   -0.047    0.176   -0.222   -0.879  4.193  0.068 
 C7B #22    C6 #9       4.130   -0.067    0.082   -0.150   -1.192  4.193  0.068 
 C7B #22    C9 #12      2.765    4.389    6.371   -1.982   -1.327  4.193  0.068 
 C7B #22    H1 #13      3.123   -0.018    0.092   -0.110    3.140  3.403  0.031 
 C7B #22    H6 #18      3.537   -0.018    0.059   -0.078    1.389  3.793  0.025 
 C7B #22    H7 #19      3.409   -0.006    0.093   -0.099    1.080  3.793  0.025 
 C7B #22    H8 #20      3.853   -0.024    0.020   -0.044    1.276  3.793  0.025 
 C9B #23    N1 #3       4.160   -0.066    0.049   -0.115    9.182  4.055  0.068 
 C9B #23    C7 #10      2.765    4.389    6.371   -1.982   -1.327  4.193  0.068 
 C9B #23    H7 #19      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 C9B #23    N1B #21     3.724   -0.039    0.197   -0.236    7.680  4.055  0.068 
 H1B #24    C1 #4       3.455   -0.031    0.026   -0.057   -3.950  3.403  0.031 
 H1B #24    C7 #10      3.123   -0.018    0.092   -0.110    3.140  3.403  0.031 
 C8B #25    P1 #1       3.897   -0.122    0.171   -0.293  -13.165  3.995  0.125 
 C8B #25    N1 #3       3.623   -0.007    0.275   -0.283    7.892  4.055  0.068 
 C8B #25    C8 #11      2.829    3.511    5.225   -1.714    1.946  4.193  0.068 
 C8B #25    H7 #19      3.913   -0.024    0.016   -0.040   -1.885  3.793  0.025 
 C8B #25    H8 #20      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 C8B #25    H1B #24     2.730    0.177    0.439   -0.262   -5.375  3.403  0.031 
 H8B #26    C7 #10      3.853   -0.024    0.020   -0.044    1.276  3.793  0.025 
 H8B #26    C8 #11      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H8B #26    H8 #20      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H8B #26    C7B #22     3.373    0.000    0.106   -0.106    1.091  3.793  0.025 
 H7B #27    C7 #10      3.409   -0.006    0.093   -0.099    1.080  3.793  0.025 
 H7B #27    C8 #11      3.913   -0.024    0.016   -0.040   -1.885  3.793  0.025 
 H7B #27    C9 #12      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H7B #27    N1B #21     2.795    0.244    0.532   -0.287  -10.191  3.563  0.030 
 H7B #27    H1B #24     2.707   -0.020    0.031   -0.052    7.228  2.792  0.021 
 H7B #27    H8B #26     2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JECVES

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C1 #2        63    N2 #3        66    C2 #4        64
 C3 #5        63    N3 #6        45    O1 #7        32    O2 #8        32
 C4 #9         1    C5 #10        1    O3 #11        6    C6 #12        1
 N4 #13        8    C7 #14       22    C8 #15       22    C9 #16        1
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22       21    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5    H14 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C1 #2       C5A    N2 #3       N5B    C2 #4       C5B 
 C3 #5       C5A    N3 #6       NO2    O1 #7       O2N    O2 #8       O2N 
 C4 #9       CR     C5 #10      CR     O3 #11      OR     C6 #12      CR  
 N4 #13      NR     C7 #14      CR3R   C8 #15      CR3R   C9 #16      CR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HOR    H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC     H14 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.048    C1 #2      0.267    N2 #3     -0.565    C2 #4      0.077
 C3 #5     -0.302    N3 #6      0.960    O1 #7     -0.520    O2 #8     -0.520
 C4 #9      0.256    C5 #10     0.280    O3 #11    -0.680    C6 #12     0.270
 N4 #13    -0.586    C7 #14    -0.042    C8 #15    -0.037    C9 #16     0.095
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.400    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.100    H10 #26    0.100    H11 #27    0.100    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N3 #6      0.000    O1 #7      0.000    O2 #8      0.000
 C4 #9      0.000    C5 #10     0.000    O3 #11     0.000    C6 #12     0.000
 N4 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     99.89048
 
 Bond Stretching          1.30302
 Angle Bending            7.52099
 Out-of-Plane Bending     0.01396
 Stretch-Bend             0.82796
 Bond Torsion
     Rotatable Bonds     -0.39733
     Ring Bonds           4.23285
     Total Torsion        3.83552
 Nonbonded
     vdW Repulsion       40.62652
     vdW Attraction     -26.72506
     Net vdW             13.90146
 Electrostatic           72.48758
 
     RMS gradient =  2.55E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         39   63     0      1.370    1.364    0.006     0.015     6.301
 N1 #1      C3 #5         39   63     0      1.377    1.364    0.013     0.073     6.301
 N1 #1      C4 #9         39    1     0      1.456    1.445    0.011     0.052     6.114
 C1 #2      N2 #3         63   66     0      1.320    1.313    0.007     0.027     8.326
 C1 #2      N3 #6         63   45     0      1.435    1.411    0.024     0.205     5.119
 N2 #3      C2 #4         66   64     0      1.370    1.369    0.001     0.000     4.456
 C2 #4      C3 #5         64   63     0      1.376    1.377   -0.001     0.001     7.118
 C2 #4      H1 #17        64    5     0      1.083    1.080    0.003     0.005     5.506
 C3 #5      H2 #18        63    5     0      1.083    1.080    0.003     0.003     5.531
 N3 #6      O1 #7         45   32     0      1.239    1.233    0.006     0.021     9.420
 N3 #6      O2 #8         45   32     0      1.237    1.233    0.004     0.011     9.420
 C4 #9      C5 #10         1    1     0      1.537    1.508    0.029     0.239     4.258
 C4 #9      H3 #19         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #9      H4 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C5 #10     O3 #11         1    6     0      1.437    1.418    0.019     0.132     5.047
 C5 #10     C6 #12         1    1     0      1.542    1.508    0.034     0.324     4.258
 C5 #10     H5 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 O3 #11     H6 #22         6   21     0      0.974    0.972    0.002     0.003     7.794
 C6 #12     N4 #13         1    8     0      1.466    1.451    0.015     0.084     5.084
 C6 #12     H7 #23         1    5     0      1.100    1.093    0.007     0.015     4.766
 C6 #12     H8 #24         1    5     0      1.098    1.093    0.005     0.009     4.766
 N4 #13     C7 #14         8   22     0      1.461    1.457    0.004     0.006     4.223
 N4 #13     C8 #15         8   22     0      1.460    1.457    0.003     0.002     4.223
 C7 #14     C8 #15        22   22     0      1.511    1.499    0.012     0.040     3.969
 C7 #14     H9 #25        22    5     0      1.083    1.082    0.001     0.001     5.191
 C7 #14     H10 #26       22    5     0      1.084    1.082    0.002     0.001     5.191
 C8 #15     C9 #16        22    1     0      1.490    1.482    0.008     0.020     4.286
 C8 #15     H11 #27       22    5     0      1.084    1.082    0.002     0.002     5.191
 C9 #16     H12 #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #16     H13 #29        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #16     H14 #30        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.3030


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3    63   39   63    0     106.440    109.599     -3.159      0.258      1.152
 C1   N1 #1      C4    63   39    1    0     129.367    123.380      5.987      0.643      0.854
 C3   N1 #1      C4    63   39    1    0     124.043    123.380      0.663      0.008      0.854
 N1   C1 #2      N2    39   63   66    0     112.192    110.865      1.327      0.039      1.012
 N1   C1 #2      N3    39   63   45    0     124.736    115.115      9.621      2.207      1.166
 N2   C1 #2      N3    66   63   45    0     123.068    116.157      6.911      1.160      1.164
 C1   N2 #3      C2    63   66   64    0     104.984    103.779      1.205      0.038      1.206
 N2   C2 #4      C3    66   64   63    0     110.809    111.621     -0.812      0.015      1.038
 N2   C2 #4      H1    66   64    5    0     121.348    120.478      0.870      0.012      0.699
 C3   C2 #4      H1    63   64    5    0     127.842    126.170      1.672      0.030      0.501
 N1   C3 #5      C2    39   63   64    0     105.573    107.255     -1.682      0.051      0.813
 N1   C3 #5      H2    39   63    5    0     122.403    121.127      1.276      0.022      0.617
 C2   C3 #5      H2    64   63    5    0     132.020    131.721      0.299      0.001      0.577
 C1   N3 #6      O1    63   45   32    0     116.938    116.765      0.173      0.001      1.335
 C1   N3 #6      O2    63   45   32    0     117.434    116.765      0.669      0.013      1.335
 O1   N3 #6      O2    32   45   32    0     125.628    128.036     -2.408      0.190      1.467
 N1   C4 #9      C5    39    1    1    0     113.019    109.170      3.849      0.293      0.927
 N1   C4 #9      H3    39    1    5    0     107.313    106.299      1.014      0.018      0.811
 N1   C4 #9      H4    39    1    5    0     106.266    106.299     -0.033      0.000      0.811
 C5   C4 #9      H3     1    1    5    0     112.782    110.549      2.233      0.068      0.636
 C5   C4 #9      H4     1    1    5    0     109.999    110.549     -0.550      0.004      0.636
 H3   C4 #9      H4     5    1    5    0     107.084    108.836     -1.752      0.035      0.516
 C4   C5 #10     O3     1    1    6    0     110.055    108.133      1.922      0.079      0.992
 C4   C5 #10     C6     1    1    1    0     111.423    109.608      1.815      0.061      0.851
 C4   C5 #10     H5     1    1    5    0     111.350    110.549      0.801      0.009      0.636
 O3   C5 #10     C6     6    1    1    0     107.368    108.133     -0.765      0.013      0.992
 O3   C5 #10     H5     6    1    5    0     107.071    108.577     -1.506      0.039      0.781
 C6   C5 #10     H5     1    1    5    0     109.401    110.549     -1.148      0.019      0.636
 C5   O3 #11     H6     1    6   21    0     107.667    106.503      1.164      0.023      0.793
 C5   C6 #12     N4     1    1    8    0     111.991    108.290      3.701      0.227      0.777
 C5   C6 #12     H7     1    1    5    0     108.695    110.549     -1.854      0.049      0.636
 C5   C6 #12     H8     1    1    5    0     108.888    110.549     -1.661      0.039      0.636
 N4   C6 #12     H7     8    1    5    0     113.253    110.297      2.956      0.123      0.653
 N4   C6 #12     H8     8    1    5    0     108.666    110.297     -1.631      0.038      0.653
 H7   C6 #12     H8     5    1    5    0     105.047    108.836     -3.789      0.167      0.516
 C6   N4 #13     C7     1    8   22    0     113.229    109.200      4.029      0.397      1.147
 C6   N4 #13     C8     1    8   22    0     113.676    109.200      4.476      0.488      1.147
 C7   N4 #13     C8    22    8   22    3      62.292     57.087      5.205      0.120      0.209
 N4   C7 #14     C8     8   22   22    3      58.801     61.507     -2.706      0.029      0.176
 N4   C7 #14     H9     8   22    5    0     118.742    115.758      2.984      0.119      0.621
 N4   C7 #14     H10    8   22    5    0     115.697    115.758     -0.061      0.000      0.621
 C8   C7 #14     H9    22   22    5    0     118.526    117.875      0.651      0.005      0.583
 C8   C7 #14     H10   22   22    5    0     118.674    117.875      0.799      0.008      0.583
 H9   C7 #14     H10    5   22    5    0     114.954    114.938      0.016      0.000      0.242
 N4   C8 #15     C7     8   22   22    3      58.907     61.507     -2.600      0.027      0.176
 N4   C8 #15     C9     8   22    1    0     118.985    117.469      1.516      0.049      0.973
 N4   C8 #15     H11    8   22    5    0     119.074    115.758      3.316      0.146      0.621
 C7   C8 #15     C9    22   22    1    0     120.104    118.246      1.858      0.065      0.871
 C7   C8 #15     H11   22   22    5    0     118.263    117.875      0.388      0.002      0.583
 C9   C8 #15     H11    1   22    5    0     112.078    111.788      0.290      0.001      0.604
 C8   C9 #16     H12   22    1    5    0     110.200    110.380     -0.180      0.000      0.618
 C8   C9 #16     H13   22    1    5    0     112.348    110.380      1.968      0.052      0.618
 C8   C9 #16     H14   22    1    5    0     110.000    110.380     -0.380      0.002      0.618
 H12  C9 #16     H13    5    1    5    0     108.114    108.836     -0.722      0.006      0.516
 H12  C9 #16     H14    5    1    5    0     107.974    108.836     -0.862      0.008      0.516
 H13  C9 #16     H14    5    1    5    0     108.075    108.836     -0.761      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.5210


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3    63   39   63    0     106.440     -3.159      0.006     -0.021      0.469
 C3   N1 #1      C1    63   39   63    0     106.440     -3.159      0.013     -0.048      0.469
 C1   N1 #1      C4    63   39    1    0     129.367      5.987      0.006      0.043      0.500
 C4   N1 #1      C1     1   39   63    0     129.367      5.987      0.011      0.052      0.313
 C3   N1 #1      C4    63   39    1    0     124.043      0.663      0.013      0.011      0.500
 C4   N1 #1      C3     1   39   63    0     124.043      0.663      0.011      0.006      0.313
 N1   C1 #2      N2    39   63   66    0     112.192      1.327      0.006      0.008      0.436
 N2   C1 #2      N1    66   63   39    0     112.192      1.327      0.007      0.012      0.525
 N1   C1 #2      N3    39   63   45    0     124.736      9.621      0.006      0.042      0.300
 N3   C1 #2      N1    45   63   39    0     124.736      9.621      0.024      0.175      0.300
 N2   C1 #2      N3    66   63   45    0     123.068      6.911      0.007      0.035      0.300
 N3   C1 #2      N2    45   63   66    0     123.068      6.911      0.024      0.126      0.300
 C1   N2 #3      C2    63   66   64    0     104.984      1.205      0.007      0.004      0.213
 C2   N2 #3      C1    64   66   63    0     104.984      1.205      0.001      0.000     -0.173
 N2   C2 #4      C3    66   64   63    0     110.809     -0.812      0.001      0.000      0.078
 C3   C2 #4      N2    63   64   66    0     110.809     -0.812     -0.001      0.000      0.171
 N2   C2 #4      H1    66   64    5    0     121.348      0.870      0.001      0.001      0.452
 H1   C2 #4      N2     5   64   66    0     121.348      0.870      0.003      0.001      0.113
 C3   C2 #4      H1    63   64    5    0     127.842      1.672     -0.001     -0.002      0.345
 H1   C2 #4      C3     5   64   63    0     127.842      1.672      0.003      0.001      0.086
 N1   C3 #5      C2    39   63   64    0     105.573     -1.682      0.013     -0.023      0.422
 C2   C3 #5      N1    64   63   39    0     105.573     -1.682     -0.001      0.002      0.409
 N1   C3 #5      H2    39   63    5    0     122.403      1.276      0.013      0.027      0.654
 H2   C3 #5      N1     5   63   39    0     122.403      1.276      0.003      0.000      0.009
 C2   C3 #5      H2    64   63    5    0     132.020      0.299     -0.001      0.000      0.370
 H2   C3 #5      C2     5   63   64    0     132.020      0.299      0.003      0.000      0.055
 C1   N3 #6      O1    63   45   32    0     116.938      0.173      0.024      0.003      0.300
 O1   N3 #6      C1    32   45   63    0     116.938      0.173      0.006      0.001      0.300
 C1   N3 #6      O2    63   45   32    0     117.434      0.669      0.024      0.012      0.300
 O2   N3 #6      C1    32   45   63    0     117.434      0.669      0.004      0.002      0.300
 O1   N3 #6      O2    32   45   32    0     125.628     -2.408      0.006     -0.010      0.300
 O2   N3 #6      O1    32   45   32    0     125.628     -2.408      0.004     -0.007      0.300
 N1   C4 #9      C5    39    1    1    0     113.019      3.849      0.011      0.063      0.595
 C5   C4 #9      N1     1    1   39    0     113.019      3.849      0.029      0.040      0.144
 N1   C4 #9      H3    39    1    5    0     107.313      1.014      0.011      0.017      0.607
 H3   C4 #9      N1     5    1   39    0     107.313      1.014      0.001      0.000      0.092
 N1   C4 #9      H4    39    1    5    0     106.266     -0.033      0.011     -0.001      0.607
 H4   C4 #9      N1     5    1   39    0     106.266     -0.033      0.005      0.000      0.092
 C5   C4 #9      H3     1    1    5    0     112.782      2.233      0.029      0.037      0.227
 H3   C4 #9      C5     5    1    1    0     112.782      2.233      0.001      0.001      0.070
 C5   C4 #9      H4     1    1    5    0     109.999     -0.550      0.029     -0.009      0.227
 H4   C4 #9      C5     5    1    1    0     109.999     -0.550      0.005      0.000      0.070
 H3   C4 #9      H4     5    1    5    0     107.084     -1.752      0.001     -0.001      0.115
 H4   C4 #9      H3     5    1    5    0     107.084     -1.752      0.005     -0.002      0.115
 C4   C5 #10     O3     1    1    6    0     110.055      1.922      0.029      0.024      0.173
 O3   C5 #10     C4     6    1    1    0     110.055      1.922      0.019      0.039      0.417
 C4   C5 #10     C6     1    1    1    0     111.423      1.815      0.029      0.027      0.206
 C6   C5 #10     C4     1    1    1    0     111.423      1.815      0.034      0.032      0.206
 C4   C5 #10     H5     1    1    5    0     111.350      0.801      0.029      0.013      0.227
 H5   C5 #10     C4     5    1    1    0     111.350      0.801      0.003      0.000      0.070
 O3   C5 #10     C6     6    1    1    0     107.368     -0.765      0.019     -0.016      0.417
 C6   C5 #10     O3     1    1    6    0     107.368     -0.765      0.034     -0.011      0.173
 O3   C5 #10     H5     6    1    5    0     107.071     -1.506      0.019     -0.032      0.436
 H5   C5 #10     O3     5    1    6    0     107.071     -1.506      0.003      0.000      0.013
 C6   C5 #10     H5     1    1    5    0     109.401     -1.148      0.034     -0.022      0.227
 H5   C5 #10     C6     5    1    1    0     109.401     -1.148      0.003     -0.001      0.070
 C5   O3 #11     H6     1    6   21    0     107.667      1.164      0.019      0.015      0.256
 H6   O3 #11     C5    21    6    1    0     107.667      1.164      0.002      0.001      0.143
 C5   C6 #12     N4     1    1    8    0     111.991      3.701      0.034      0.043      0.136
 N4   C6 #12     C5     8    1    1    0     111.991      3.701      0.015      0.040      0.282
 C5   C6 #12     H7     1    1    5    0     108.695     -1.854      0.034     -0.036      0.227
 H7   C6 #12     C5     5    1    1    0     108.695     -1.854      0.007     -0.002      0.070
 C5   C6 #12     H8     1    1    5    0     108.888     -1.661      0.034     -0.032      0.227
 H8   C6 #12     C5     5    1    1    0     108.888     -1.661      0.005     -0.002      0.070
 N4   C6 #12     H7     8    1    5    0     113.253      2.956      0.015      0.041      0.358
 H7   C6 #12     N4     5    1    8    0     113.253      2.956      0.007      0.001      0.027
 N4   C6 #12     H8     8    1    5    0     108.666     -1.631      0.015     -0.023      0.358
 H8   C6 #12     N4     5    1    8    0     108.666     -1.631      0.005     -0.001      0.027
 H7   C6 #12     H8     5    1    5    0     105.047     -3.789      0.007     -0.007      0.115
 H8   C6 #12     H7     5    1    5    0     105.047     -3.789      0.005     -0.006      0.115
 C6   N4 #13     C7     1    8   22    0     113.229      4.029      0.015      0.047      0.300
 C7   N4 #13     C6    22    8    1    0     113.229      4.029      0.004      0.014      0.300
 C6   N4 #13     C8     1    8   22    0     113.676      4.476      0.015      0.052      0.300
 C8   N4 #13     C6    22    8    1    0     113.676      4.476      0.003      0.010      0.300
 C7   N4 #13     C8    22    8   22    5      62.292      5.205      0.004      0.018      0.300
 C8   N4 #13     C7    22    8   22    5      62.292      5.205      0.003      0.011      0.300
 N4   C7 #14     C8     8   22   22    5      58.801     -2.706      0.004     -0.009      0.300
 C8   C7 #14     N4    22   22    8    5      58.801     -2.706      0.012     -0.024      0.300
 N4   C7 #14     H9     8   22    5    0     118.742      2.984      0.004      0.010      0.300
 H9   C7 #14     N4     5   22    8    0     118.742      2.984      0.001      0.001      0.100
 N4   C7 #14     H10    8   22    5    0     115.697     -0.061      0.004      0.000      0.300
 H10  C7 #14     N4     5   22    8    0     115.697     -0.061      0.002      0.000      0.100
 C8   C7 #14     H9    22   22    5    0     118.526      0.651      0.012      0.002      0.108
 H9   C7 #14     C8     5   22   22    0     118.526      0.651      0.001      0.000      0.181
 C8   C7 #14     H10   22   22    5    0     118.674      0.799      0.012      0.003      0.108
 H10  C7 #14     C8     5   22   22    0     118.674      0.799      0.002      0.001      0.181
 H9   C7 #14     H10    5   22    5    0     114.954      0.016      0.001      0.000      0.254
 H10  C7 #14     H9     5   22    5    0     114.954      0.016      0.002      0.000      0.254
 N4   C8 #15     C7     8   22   22    5      58.907     -2.600      0.003     -0.006      0.300
 C7   C8 #15     N4    22   22    8    5      58.907     -2.600      0.012     -0.023      0.300
 N4   C8 #15     C9     8   22    1    0     118.985      1.516      0.003      0.003      0.300
 C9   C8 #15     N4     1   22    8    0     118.985      1.516      0.008      0.009      0.300
 N4   C8 #15     H11    8   22    5    0     119.074      3.316      0.003      0.007      0.300
 H11  C8 #15     N4     5   22    8    0     119.074      3.316      0.002      0.002      0.100
 C7   C8 #15     C9    22   22    1    0     120.104      1.858      0.012      0.002      0.039
 C9   C8 #15     C7     1   22   22    0     120.104      1.858      0.008      0.007      0.199
 C7   C8 #15     H11   22   22    5    0     118.263      0.388      0.012      0.001      0.108
 H11  C8 #15     C7     5   22   22    0     118.263      0.388      0.002      0.000      0.181
 C9   C8 #15     H11    1   22    5    0     112.078      0.290      0.008      0.000      0.067
 H11  C8 #15     C9     5   22    1    0     112.078      0.290      0.002      0.000      0.174
 C8   C9 #16     H12   22    1    5    0     110.200     -0.180      0.008     -0.001      0.267
 H12  C9 #16     C8     5    1   22    0     110.200     -0.180      0.001      0.000      0.055
 C8   C9 #16     H13   22    1    5    0     112.348      1.968      0.008      0.011      0.267
 H13  C9 #16     C8     5    1   22    0     112.348      1.968      0.002      0.001      0.055
 C8   C9 #16     H14   22    1    5    0     110.000     -0.380      0.008     -0.002      0.267
 H14  C9 #16     C8     5    1   22    0     110.000     -0.380      0.002      0.000      0.055
 H12  C9 #16     H13    5    1    5    0     108.114     -0.722      0.001      0.000      0.115
 H13  C9 #16     H12    5    1    5    0     108.114     -0.722      0.002      0.000      0.115
 H12  C9 #16     H14    5    1    5    0     107.974     -0.862      0.001      0.000      0.115
 H14  C9 #16     H12    5    1    5    0     107.974     -0.862      0.002      0.000      0.115
 H13  C9 #16     H14    5    1    5    0     108.075     -0.761      0.002     -0.001      0.115
 H14  C9 #16     H13    5    1    5    0     108.075     -0.761      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8280


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   C4 #9         63 39 63  1         3.381       0.003      0.012
 C1   N1   C4   C3 #5         63 39  1 63        -4.196       0.005      0.012
 C3   N1   C4   C1 #2         63 39  1 63         3.915       0.004      0.012
 N1   C1   N2   N3 #6         39 63 66 45         0.616       0.000      0.050
 N1   C1   N3   N2 #3         39 63 45 66        -0.695       0.001      0.050
 N2   C1   N3   N1 #1         66 63 45 39         0.681       0.001      0.050
 N2   C2   C3   H1 #17        66 64 63  5        -0.279       0.000      0.043
 N2   C2   H1   C3 #5         66 64  5 63         0.305       0.000      0.043
 C3   C2   H1   N2 #3         63 64  5 66        -0.330       0.000      0.043
 N1   C3   C2   H2 #18        39 63 64  5         0.490       0.000      0.019
 N1   C3   H2   C2 #4         39 63  5 64        -0.559       0.000      0.019
 C2   C3   H2   N1 #1         64 63  5 39         0.635       0.000      0.019
 C1   N3   O1   O2 #8         63 45 32 32        -0.127       0.000      0.150
 C1   N3   O2   O1 #7         63 45 32 32         0.128       0.000      0.150
 O1   N3   O2   C1 #2         32 45 32 63        -0.140       0.000      0.150
 C6   N4   C7   C8 #15         1  8 22 22       -58.528       0.000      0.000
 C6   N4   C8   C7 #14         1  8 22 22        58.847       0.000      0.000
 C7   N4   C8   C6 #12        22  8 22  1       -62.285       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0140


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       39  63  66  64     0       0.341     0.000   0.000   7.000   0.000
 N1   C1 #2      N3 #6      O1       39  63  45  32     0      33.100     0.537   0.000   1.800   0.000
 N1   C1 #2      N3 #6      O2       39  63  45  32     0    -147.043     0.533   0.000   1.800   0.000
 N1   C3 #5      C2 #4      N2       39  63  64  66     0      -0.099     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      H1       39  63  64   5     0    -179.745     0.000   0.000   7.000   0.000
 N1   C4 #9      C5 #10     O3       39   1   1   6     0     -64.150     0.004   0.000   0.000   0.300
 N1   C4 #9      C5 #10     C6       39   1   1   1     0     176.865     0.002   0.000   0.000   0.300
 N1   C4 #9      C5 #10     H5       39   1   1   5     0      54.420     0.006   0.000   0.000   0.278
 C1   N1 #1      C3 #5      C2       63  39  63  64     0       0.293     0.000   0.000   4.000   0.000
 C1   N1 #1      C3 #5      H2       63  39  63   5     0    -179.127     0.001   0.000   4.000   0.000
 C1   N1 #1      C4 #9      C5       63  39   1   1     0     -92.856    -0.112   0.000  -0.080  -0.056
 C1   N1 #1      C4 #9      H3       63  39   1   5     0      32.113    -0.050   0.000   0.000  -0.113
 C1   N1 #1      C4 #9      H4       63  39   1   5     0     146.411    -0.067   0.000   0.000  -0.113
 C1   N2 #3      C2 #4      C3       63  66  64  63     0      -0.144     0.000   0.000   7.000   0.000
 C1   N2 #3      C2 #4      H1       63  66  64   5     0     179.530     0.000   0.000   7.000   0.000
 N2   C1 #2      N1 #1      C3       66  63  39  63     0      -0.410     0.000   0.000   4.000   0.000
 N2   C1 #2      N1 #1      C4       66  63  39   1     0    -176.034     0.019   0.000   4.000   0.000
 N2   C1 #2      N3 #6      O1       66  63  45  32     0    -146.071     0.561   0.000   1.800   0.000
 N2   C1 #2      N3 #6      O2       66  63  45  32     0      33.786     0.557   0.000   1.800   0.000
 N2   C2 #4      C3 #5      H2       66  64  63   5     0     179.242     0.001   0.000   7.000   0.000
 C2   N2 #3      C1 #2      N3       64  66  63  45     0     179.606     0.000   0.000   7.000   0.000
 C2   C3 #5      N1 #1      C4       64  63  39   1     0     176.212     0.017   0.000   4.000   0.000
 C3   N1 #1      C1 #2      N3       63  39  63  45     0    -179.660     0.000   0.000   4.000   0.000
 C3   N1 #1      C4 #9      C5       63  39   1   1     0      92.210    -0.111   0.000  -0.080  -0.056
 C3   N1 #1      C4 #9      H3       63  39   1   5     0    -142.821    -0.077   0.000   0.000  -0.113
 C3   N1 #1      C4 #9      H4       63  39   1   5     0     -28.523    -0.061   0.000   0.000  -0.113
 N3   C1 #2      N1 #1      C4       45  63  39   1     0       4.716     0.027   0.000   4.000   0.000
 C4   N1 #1      C3 #5      H2        1  39  63   5     0      -3.209     0.013   0.000   4.000   0.000
 C4   C5 #10     O3 #11     H6        1   1   6  21     0      77.661     0.305   0.000   0.270   0.237
 C4   C5 #10     C6 #12     N4        1   1   1   8     0     -58.249    -1.148  -1.420  -0.092   1.101
 C4   C5 #10     C6 #12     H7        1   1   1   5     0     175.867     0.001   0.639  -0.630   0.264
 C4   C5 #10     C6 #12     H8        1   1   1   5     0      61.949    -0.020   0.639  -0.630   0.264
 C5   C6 #12     N4 #13     C7        1   1   8  22     0    -161.716     0.077   0.000  -0.300   0.500
 C5   C6 #12     N4 #13     C8        1   1   8  22     0     -93.080    -0.009   0.000  -0.300   0.500
 O3   C5 #10     C4 #9      H3        6   1   1   5     0     173.904     0.017  -0.654   1.072   0.279
 O3   C5 #10     C4 #9      H4        6   1   1   5     0      54.437     0.198  -0.654   1.072   0.279
 O3   C5 #10     C6 #12     N4        6   1   1   8     0    -178.825     0.000   0.000   0.000   0.300
 O3   C5 #10     C6 #12     H7        6   1   1   5     0      55.291     0.215  -0.654   1.072   0.279
 O3   C5 #10     C6 #12     H8        6   1   1   5     0     -58.628     0.285  -0.654   1.072   0.279
 C6   C5 #10     C4 #9      H3        1   1   1   5     0      54.918     0.086   0.639  -0.630   0.264
 C6   C5 #10     C4 #9      H4        1   1   1   5     0     -64.549    -0.053   0.639  -0.630   0.264
 C6   C5 #10     O3 #11     H6        1   1   6  21     0    -160.901     0.083   0.000   0.270   0.237
 C6   N4 #13     C7 #14     C8        1   8  22  22     0     105.556     0.257   0.000   0.000   0.297
 C6   N4 #13     C7 #14     H9        1   8  22   5     0      -2.179     0.296   0.000   0.000   0.297
 C6   N4 #13     C7 #14     H10       1   8  22   5     0    -145.108     0.186   0.000   0.000   0.297
 C6   N4 #13     C8 #15     C7        1   8  22  22     0    -104.842     0.253   0.000   0.000   0.297
 C6   N4 #13     C8 #15     C9        1   8  22   1     0     145.555     0.183   0.000   0.000   0.297
 C6   N4 #13     C8 #15     H11       1   8  22   5     0       2.458     0.296   0.000   0.000   0.297
 N4   C6 #12     C5 #10     H5        8   1   1   5     0      65.311    -1.540  -0.744  -1.235   0.337
 N4   C7 #14     C8 #15     C9        8  22  22   1     0     107.727     0.212   0.000   0.000   0.236
 N4   C7 #14     C8 #15     H11       8  22  22   5     0    -108.666     0.216   0.000   0.000   0.236
 N4   C8 #15     C7 #14     H9        8  22  22   5     0     108.100     0.214   0.000   0.000   0.236
 N4   C8 #15     C7 #14     H10       8  22  22   5     0    -104.275     0.198   0.000   0.000   0.236
 N4   C8 #15     C9 #16     H12       8  22   1   5     0     -89.523     0.115   0.000   0.000   0.236
 N4   C8 #15     C9 #16     H13       8  22   1   5     0      31.104     0.111   0.000   0.000   0.236
 N4   C8 #15     C9 #16     H14       8  22   1   5     0     151.542     0.108   0.000   0.000   0.236
 C7   N4 #13     C6 #12     H7       22   8   1   5     0     -38.364     0.028   0.000  -0.300   0.500
 C7   N4 #13     C6 #12     H8       22   8   1   5     0      77.957    -0.184   0.000  -0.300   0.500
 C7   N4 #13     C8 #15     C9       22   8  22   1     0    -109.603     0.276   0.000   0.000   0.297
 C7   N4 #13     C8 #15     H11      22   8  22   5     0     107.300     0.265   0.000   0.000   0.297
 C7   C8 #15     C9 #16     H12      22  22   1   5     0    -158.346     0.068   0.000   0.000   0.236
 C7   C8 #15     C9 #16     H13      22  22   1   5     0     -37.720     0.072   0.000   0.000   0.236
 C7   C8 #15     C9 #16     H14      22  22   1   5     0      82.718     0.074   0.000   0.000   0.236
 C8   N4 #13     C6 #12     H7       22   8   1   5     0      30.272     0.170   0.000  -0.300   0.500
 C8   N4 #13     C6 #12     H8       22   8   1   5     0     146.593     0.203   0.000  -0.300   0.500
 C8   N4 #13     C7 #14     H9       22   8  22   5     0    -107.735     0.267   0.000   0.000   0.297
 C8   N4 #13     C7 #14     H10      22   8  22   5     0     109.337     0.274   0.000   0.000   0.297
 C9   C8 #15     C7 #14     H9        1  22  22   5     0    -144.174     0.153   0.000   0.000   0.236
 C9   C8 #15     C7 #14     H10       1  22  22   5     0       3.452     0.234   0.000   0.000   0.236
 H1   C2 #4      C3 #5      H2        5  64  63   5     0      -0.404     0.000   0.000   7.000   0.000
 H3   C4 #9      C5 #10     H5        5   1   1   5     0     -67.527    -0.975   0.284  -1.386   0.314
 H4   C4 #9      C5 #10     H5        5   1   1   5     0     173.006    -0.009   0.284  -1.386   0.314
 H5   C5 #10     O3 #11     H6        5   1   6  21     0     -43.506     0.444   0.596  -0.276   0.346
 H5   C5 #10     C6 #12     H7        5   1   1   5     0     -60.573    -0.840   0.284  -1.386   0.314
 H5   C5 #10     C6 #12     H8        5   1   1   5     0    -174.492    -0.006   0.284  -1.386   0.314
 H9   C7 #14     C8 #15     H11       5  22  22   5     0      -0.566     0.236   0.000   0.000   0.236
 H10  C7 #14     C8 #15     H11       5  22  22   5     0     147.059     0.136   0.000   0.000   0.236
 H11  C8 #15     C9 #16     H12       5  22   1   5     0      55.982     0.003   0.000   0.000   0.236
 H11  C8 #15     C9 #16     H13       5  22   1   5     0     176.609     0.002   0.000   0.000   0.236
 H11  C8 #15     C9 #16     H14       5  22   1   5     0     -62.953     0.001   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     3.8355


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    85.992    13.901    40.627   -26.725    72.488    -0.397

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #6      C2 #4       3.524    0.085    0.465   -0.380    5.165  4.115  0.069 
 N3 #6      C3 #5       3.590    0.036    0.373   -0.337  -19.808  4.115  0.069 
 O1 #7      N1 #1       2.849    1.199    2.149   -0.950   -2.127  3.823  0.071 
 O1 #7      N2 #3       3.442   -0.066    0.140   -0.206   20.965  3.620  0.074 
 O1 #7      C2 #4       4.367   -0.049    0.018   -0.067   -3.018  3.955  0.064 
 O1 #7      C3 #5       4.134   -0.060    0.036   -0.096   12.448  3.955  0.064 
 O2 #8      N1 #1       3.508   -0.040    0.208   -0.248   -1.733  3.823  0.071 
 O2 #8      N2 #3       2.799    0.755    1.540   -0.785   25.693  3.620  0.074 
 O2 #8      C2 #4       4.081   -0.062    0.043   -0.105   -3.227  3.955  0.064 
 O2 #8      C3 #5       4.441   -0.046    0.014   -0.060   11.596  3.955  0.064 
 C4 #9      N2 #3       3.647   -0.063    0.112   -0.175   -9.734  3.795  0.067 
 C4 #9      C2 #4       3.600    0.011    0.309   -0.298    1.346  4.075  0.067 
 C4 #9      N3 #6       3.113    0.609    1.301   -0.692   19.321  3.984  0.070 
 C4 #9      O1 #7       2.951    0.647    1.352   -0.705  -14.706  3.795  0.069 
 C4 #9      O2 #8       4.223   -0.051    0.017   -0.068  -10.329  3.795  0.069 
 C5 #10     C1 #2       3.440    0.127    0.528   -0.401    5.326  4.075  0.067 
 C5 #10     C2 #4       4.460   -0.053    0.021   -0.074    1.592  4.075  0.067 
 C5 #10     C3 #5       3.380    0.196    0.644   -0.449   -6.132  4.075  0.067 
 C5 #10     N3 #6       3.801   -0.063    0.127   -0.190   23.179  3.984  0.070 
 C5 #10     O1 #7       3.220    0.113    0.515   -0.402  -14.785  3.795  0.069 
 O3 #11     N1 #1       2.966    0.615    1.309   -0.693   -2.673  3.799  0.070 
 O3 #11     C1 #2       4.054   -0.060    0.043   -0.103  -14.665  3.936  0.063 
 O3 #11     C2 #4       4.411   -0.045    0.014   -0.059   -3.908  3.936  0.063 
 O3 #11     C3 #5       3.277    0.169    0.581   -0.412   20.470  3.936  0.063 
 C6 #12     N1 #1       3.850   -0.068    0.100   -0.168    0.821  3.961  0.070 
 C6 #12     O1 #7       4.120   -0.057    0.024   -0.081  -11.181  3.795  0.069 
 N4 #13     N1 #1       4.313   -0.061    0.028   -0.089   -2.123  4.006  0.072 
 N4 #13     O1 #7       3.827   -0.070    0.075   -0.146   26.098  3.850  0.070 
 N4 #13     C4 #9       2.980    1.126    2.041   -0.915  -12.311  3.984  0.070 
 N4 #13     O3 #11      3.716   -0.067    0.100   -0.167   26.351  3.827  0.069 
 C7 #14     C4 #9       4.419   -0.050    0.016   -0.066   -0.798  3.961  0.068 
 C7 #14     C5 #10      3.789   -0.062    0.119   -0.181   -0.763  3.961  0.068 
 C8 #15     O1 #7       3.913   -0.067    0.051   -0.117    1.612  3.823  0.068 
 C8 #15     C4 #9       4.050   -0.066    0.051   -0.117   -0.766  3.961  0.068 
 C8 #15     C5 #10      3.309    0.168    0.604   -0.436   -0.768  3.961  0.068 
 C9 #16     O1 #7       3.696   -0.067    0.097   -0.164   -4.379  3.795  0.069 
 C9 #16     C5 #10      4.292   -0.055    0.022   -0.077    2.034  3.938  0.068 
 C9 #16     C6 #12      3.751   -0.061    0.126   -0.186    1.681  3.938  0.068 
 H1 #17     N1 #1       3.251   -0.004    0.113   -0.117    0.539  3.633  0.028 
 H1 #17     C1 #2       3.165    0.063    0.222   -0.159    3.097  3.793  0.025 
 H2 #18     C1 #2       3.234    0.035    0.173   -0.139    3.031  3.793  0.025 
 H2 #18     N2 #3       3.322   -0.033    0.040   -0.073   -6.262  3.368  0.034 
 H2 #18     C4 #9       2.788    0.278    0.572   -0.294    3.364  3.599  0.028 
 H2 #18     C5 #10      3.519   -0.028    0.037   -0.065    3.908  3.599  0.028 
 H2 #18     O3 #11      3.093   -0.026    0.088   -0.113  -10.776  3.325  0.035 
 H2 #18     H1 #17      2.765   -0.016    0.053   -0.069    1.990  2.970  0.022 
 H3 #19     C1 #2       2.714    0.682    1.110   -0.428    0.000  3.793  0.025 
 H3 #19     C3 #5       3.287    0.019    0.143   -0.125    0.000  3.793  0.025 
 H3 #19     N3 #6       2.818    0.309    0.614   -0.305    0.000  3.667  0.028 
 H3 #19     O1 #7       2.573    0.418    0.812   -0.394    0.000  3.368  0.034 
 H3 #19     O3 #11      3.401   -0.034    0.026   -0.061    0.000  3.325  0.035 
 H3 #19     C6 #12      2.790    0.276    0.569   -0.293    0.000  3.599  0.028 
 H3 #19     N4 #13      2.645    0.701    1.160   -0.459    0.000  3.667  0.028 
 H3 #19     C8 #15      3.669   -0.027    0.024   -0.051    0.000  3.633  0.027 
 H4 #20     C1 #2       3.319    0.011    0.128   -0.117    0.000  3.793  0.025 
 H4 #20     C2 #4       3.865   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H4 #20     C3 #5       2.593    1.116    1.688   -0.572    0.000  3.793  0.025 
 H4 #20     O3 #11      2.655    0.216    0.520   -0.304    0.000  3.325  0.035 
 H4 #20     C6 #12      2.824    0.229    0.499   -0.270    0.000  3.599  0.028 
 H4 #20     N4 #13      3.393   -0.018    0.074   -0.092    0.000  3.667  0.028 
 H4 #20     H2 #18      2.487    0.051    0.187   -0.137    0.000  2.970  0.022 
 H5 #21     N1 #1       2.742    0.406    0.757   -0.351    0.000  3.633  0.028 
 H5 #21     C1 #2       3.279    0.021    0.148   -0.127    0.000  3.793  0.025 
 H5 #21     C3 #5       3.749   -0.025    0.029   -0.053    0.000  3.793  0.025 
 H5 #21     N3 #6       3.368   -0.016    0.081   -0.097    0.000  3.667  0.028 
 H5 #21     O1 #7       2.602    0.355    0.722   -0.367    0.000  3.368  0.034 
 H5 #21     N4 #13      2.787    0.361    0.689   -0.328    0.000  3.667  0.028 
 H5 #21     C8 #15      3.123    0.029    0.176   -0.147    0.000  3.633  0.027 
 H5 #21     H3 #19      2.615    0.005    0.104   -0.099    0.000  2.970  0.022 
 H5 #21     H4 #20      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H6 #22     N1 #1       2.765    0.078    0.292   -0.214    2.246  3.299  0.034 
 H6 #22     C1 #2       3.678   -0.026    0.011   -0.038    9.494  3.403  0.031 
 H6 #22     C3 #5       2.895    0.048    0.227   -0.179  -13.601  3.403  0.031 
 H6 #22     C4 #9       2.735    0.083    0.297   -0.214    9.142  3.276  0.033 
 H6 #22     C6 #12      3.228   -0.033    0.040   -0.073    8.206  3.276  0.033 
 H6 #22     H2 #18      2.858   -0.021    0.016   -0.036    6.851  2.792  0.021 
 H6 #22     H5 #21      2.184    0.181    0.389   -0.208    0.000  2.792  0.021 
 H7 #23     C4 #9       3.483   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H7 #23     O3 #11      2.596    0.312    0.664   -0.352    0.000  3.325  0.035 
 H7 #23     C7 #14      2.614    0.714    1.176   -0.461    0.000  3.633  0.027 
 H7 #23     C8 #15      2.580    0.827    1.328   -0.501    0.000  3.633  0.027 
 H7 #23     H5 #21      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H8 #24     C4 #9       2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H8 #24     O3 #11      2.625    0.262    0.589   -0.327    0.000  3.325  0.035 
 H8 #24     C7 #14      2.835    0.245    0.519   -0.274    0.000  3.633  0.027 
 H8 #24     C8 #15      3.312   -0.013    0.087   -0.100    0.000  3.633  0.027 
 H8 #24     H3 #19      3.120   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H8 #24     H4 #20      2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H8 #24     H5 #21      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #25     C6 #12      2.592    0.722    1.190   -0.469    2.545  3.599  0.028 
 H9 #25     C9 #16      3.502   -0.027    0.040   -0.067    0.666  3.599  0.028 
 H9 #25     H7 #23      2.385    0.120    0.299   -0.179    0.000  2.970  0.022 
 H9 #25     H8 #24      2.804   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H10 #26    C6 #12      3.351   -0.021    0.069   -0.090    1.977  3.599  0.028 
 H10 #26    C9 #16      2.800    0.262    0.548   -0.286    0.830  3.599  0.028 
 H11 #27    C5 #10      3.317   -0.017    0.078   -0.096    2.761  3.599  0.028 
 H11 #27    C6 #12      2.606    0.677    1.129   -0.453    2.532  3.599  0.028 
 H11 #27    H5 #21      2.922   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H11 #27    H7 #23      2.327    0.180    0.389   -0.210    0.000  2.970  0.022 
 H11 #27    H9 #25      2.542    0.027    0.146   -0.119    0.961  2.970  0.022 
 H11 #27    H10 #26     3.132   -0.020    0.011   -0.030    0.783  2.970  0.022 
 H12 #28    O1 #7       2.893    0.038    0.223   -0.185    0.000  3.368  0.034 
 H12 #28    N4 #13      3.049    0.077    0.261   -0.184    0.000  3.667  0.028 
 H12 #28    C7 #14      3.486   -0.026    0.046   -0.072    0.000  3.633  0.027 
 H12 #28    H11 #27     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H13 #29    N4 #13      2.697    0.554    0.959   -0.405    0.000  3.667  0.028 
 H13 #29    C7 #14      2.782    0.323    0.632   -0.310    0.000  3.633  0.027 
 H13 #29    H10 #26     2.606    0.008    0.109   -0.101    0.000  2.970  0.022 
 H13 #29    H11 #27     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H14 #30    N4 #13      3.408   -0.020    0.070   -0.089    0.000  3.667  0.028 
 H14 #30    C7 #14      3.050    0.061    0.232   -0.171    0.000  3.633  0.027 
 H14 #30    H10 #26     3.136   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H14 #30    H11 #27     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JECVUI
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    O1 #3         7    N1 #4        10
 O2 #5         6    C3 #6         3    O3 #7         7    N2 #8        10
 C4 #9         1    C5 #10        3    O4 #11        7    N3 #12       10
 C6 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17       28    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21       28    H9 #22        5    H10 #23       5    H11 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=ON   O1 #3       O=CN   N1 #4       NC=O
 O2 #5       OC=O   C3 #6       C=ON   O3 #7       O=CN   N2 #8       NC=O
 C4 #9       CR     C5 #10      CONN   O4 #11      O=CN   N3 #12      NC=O
 C6 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HNCO   H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HNCO   H9 #22      HC     H10 #23     HC     H11 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.061    C2 #2      0.569    O1 #3     -0.570    N1 #4     -0.084
 O2 #5     -0.185    C3 #6      0.780    O3 #7     -0.570    N2 #8     -0.730
 C4 #9      0.300    C5 #10     0.690    O4 #11    -0.570    N3 #12    -0.730
 C6 #13     0.300    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.370    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.370    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    O1 #3      0.000    N1 #4      0.000
 O2 #5      0.000    C3 #6      0.000    O3 #7      0.000    N2 #8      0.000
 C4 #9      0.000    C5 #10     0.000    O4 #11     0.000    N3 #12     0.000
 C6 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -82.36050
 
 Bond Stretching          0.85116
 Angle Bending            5.54957
 Out-of-Plane Bending    -1.02475
 Stretch-Bend            -0.30310
 Bond Torsion
     Rotatable Bonds      1.92047
     Ring Bonds           0.00000
     Total Torsion        1.92047
 Nonbonded
     vdW Repulsion       35.13263
     vdW Attraction     -20.15456
     Net vdW             14.97807
 Electrostatic         -104.33191
 
     RMS gradient =  5.87E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.509    1.492    0.017     0.084     4.190
 C1 #1      H1 #14         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #1      H2 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H3 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      O1 #3          3    7     0      1.235    1.222    0.013     0.144    12.950
 C2 #2      N1 #4          3   10     0      1.384    1.369    0.015     0.093     5.829
 N1 #4      O2 #5         10    6     0      1.417    1.410    0.007     0.021     5.982
 N1 #4      C5 #10        10    3     0      1.398    1.369    0.029     0.323     5.829
 O2 #5      C3 #6          6    3     0      1.366    1.355    0.011     0.049     5.801
 C3 #6      O3 #7          3    7     0      1.223    1.222    0.001     0.001    12.950
 C3 #6      N2 #8          3   10     0      1.366    1.369   -0.003     0.004     5.829
 N2 #8      C4 #9         10    1     0      1.438    1.436    0.002     0.001     4.664
 N2 #8      H4 #17        10   28     0      1.011    1.015   -0.004     0.007     6.663
 C4 #9      H5 #18         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C4 #9      H6 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #9      H7 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #10     O4 #11         3    7     0      1.232    1.222    0.010     0.093    12.950
 C5 #10     N3 #12         3   10     0      1.376    1.369    0.007     0.021     5.829
 N3 #12     C6 #13        10    1     0      1.438    1.436    0.002     0.002     4.664
 N3 #12     H8 #21        10   28     0      1.019    1.015    0.004     0.006     6.663
 C6 #13     H9 #22         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #13     H10 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #13     H11 #24        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.8512


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     109.295    108.385      0.910      0.012      0.650
 C2   C1 #1      H2     3    1    5    0     110.528    108.385      2.143      0.064      0.650
 C2   C1 #1      H3     3    1    5    0     110.071    108.385      1.686      0.040      0.650
 H1   C1 #1      H2     5    1    5    0     107.911    108.836     -0.925      0.010      0.516
 H1   C1 #1      H3     5    1    5    0     108.592    108.836     -0.244      0.001      0.516
 H2   C1 #1      H3     5    1    5    0     110.388    108.836      1.552      0.027      0.516
 C1   C2 #2      O1     1    3    7    0     120.260    124.410     -4.150      0.364      0.938
 C1   C2 #2      N1     1    3   10    0     116.117    112.735      3.382      0.241      0.984
 O1   C2 #2      N1     7    3   10    0     123.568    127.152     -3.584      0.262      0.907
 C2   N1 #4      O2     3   10    6    0     117.202    110.133      7.069      1.000      0.960
 C2   N1 #4      C5     3   10    3    0     128.654    120.274      8.380      1.028      0.709
 O2   N1 #4      C5     6   10    3    0     111.953    110.133      1.820      0.069      0.960
 N1   O2 #5      C3    10    6    3    0     111.582    108.437      3.145      0.338      1.596
 O2   C3 #6      O3     6    3    7    0     124.798    124.425      0.373      0.004      1.155
 O2   C3 #6      N2     6    3   10    0     109.866    112.187     -2.321      0.169      1.405
 O3   C3 #6      N2     7    3   10    0     125.329    127.152     -1.823      0.067      0.907
 C3   N2 #8      C4     3   10    1    0     121.177    119.600      1.577      0.044      0.821
 C3   N2 #8      H4     3   10   28    0     115.507    120.277     -4.770      0.296      0.575
 C4   N2 #8      H4     1   10   28    0     119.297    120.066     -0.769      0.007      0.552
 N2   C4 #9      H5    10    1    5    0     108.589    107.646      0.943      0.014      0.740
 N2   C4 #9      H6    10    1    5    0     108.710    107.646      1.064      0.018      0.740
 N2   C4 #9      H7    10    1    5    0     110.313    107.646      2.667      0.113      0.740
 H5   C4 #9      H6     5    1    5    0     109.818    108.836      0.982      0.011      0.516
 H5   C4 #9      H7     5    1    5    0     110.021    108.836      1.185      0.016      0.516
 H6   C4 #9      H7     5    1    5    0     109.368    108.836      0.532      0.003      0.516
 N1   C5 #10     O4    10    3    7    0     123.108    127.152     -4.044      0.334      0.907
 N1   C5 #10     N3    10    3   10    0     114.895    114.923     -0.028      0.000      1.612
 O4   C5 #10     N3     7    3   10    0     121.965    127.152     -5.187      0.554      0.907
 C5   N3 #12     C6     3   10    1    0     121.945    119.600      2.345      0.097      0.821
 C5   N3 #12     H8     3   10   28    0     116.836    120.277     -3.441      0.153      0.575
 C6   N3 #12     H8     1   10   28    0     118.962    120.066     -1.104      0.015      0.552
 N3   C6 #13     H9    10    1    5    0     108.580    107.646      0.934      0.014      0.740
 N3   C6 #13     H10   10    1    5    0     108.659    107.646      1.013      0.017      0.740
 N3   C6 #13     H11   10    1    5    0     110.370    107.646      2.724      0.118      0.740
 H9   C6 #13     H10    5    1    5    0     109.813    108.836      0.977      0.011      0.516
 H9   C6 #13     H11    5    1    5    0     109.975    108.836      1.139      0.015      0.516
 H10  C6 #13     H11    5    1    5    0     109.421    108.836      0.585      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.5496


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     109.295      0.910      0.017      0.006      0.157
 H1   C1 #1      C2     5    1    3    0     109.295      0.910      0.001      0.000      0.115
 C2   C1 #1      H2     3    1    5    0     110.528      2.143      0.017      0.014      0.157
 H2   C1 #1      C2     5    1    3    0     110.528      2.143      0.000      0.000      0.115
 C2   C1 #1      H3     3    1    5    0     110.071      1.686      0.017      0.011      0.157
 H3   C1 #1      C2     5    1    3    0     110.071      1.686      0.000      0.000      0.115
 H1   C1 #1      H2     5    1    5    0     107.911     -0.925      0.001      0.000      0.115
 H2   C1 #1      H1     5    1    5    0     107.911     -0.925      0.000      0.000      0.115
 H1   C1 #1      H3     5    1    5    0     108.592     -0.244      0.001      0.000      0.115
 H3   C1 #1      H1     5    1    5    0     108.592     -0.244      0.000      0.000      0.115
 H2   C1 #1      H3     5    1    5    0     110.388      1.552      0.000      0.000      0.115
 H3   C1 #1      H2     5    1    5    0     110.388      1.552      0.000      0.000      0.115
 C1   C2 #2      O1     1    3    7    0     120.260     -4.150      0.017     -0.027      0.154
 O1   C2 #2      C1     7    3    1    0     120.260     -4.150      0.013     -0.112      0.856
 C1   C2 #2      N1     1    3   10    0     116.117      3.382      0.017      0.032      0.223
 N1   C2 #2      C1    10    3    1    0     116.117      3.382      0.015      0.094      0.732
 O1   C2 #2      N1     7    3   10    0     123.568     -3.584      0.013     -0.087      0.771
 N1   C2 #2      O1    10    3    7    0     123.568     -3.584      0.015     -0.048      0.353
 C2   N1 #4      O2     3   10    6    0     117.202      7.069      0.015      0.133      0.497
 O2   N1 #4      C2     6   10    3    0     117.202      7.069      0.007      0.064      0.513
 C2   N1 #4      C5     3   10    3    0     128.654      8.380      0.015     -0.070     -0.219
 C5   N1 #4      C2     3   10    3    0     128.654      8.380      0.029     -0.132     -0.219
 O2   N1 #4      C5     6   10    3    0     111.953      1.820      0.007      0.017      0.513
 C5   N1 #4      O2     3   10    6    0     111.953      1.820      0.029      0.065      0.497
 N1   O2 #5      C3    10    6    3    0     111.582      3.145      0.007      0.017      0.300
 C3   O2 #5      N1     3    6   10    0     111.582      3.145      0.011      0.026      0.300
 O2   C3 #6      O3     6    3    7    0     124.798      0.373      0.011      0.005      0.494
 O3   C3 #6      O2     7    3    6    0     124.798      0.373      0.001      0.001      0.578
 O2   C3 #6      N2     6    3   10    0     109.866     -2.321      0.011     -0.019      0.300
 N2   C3 #6      O2    10    3    6    0     109.866     -2.321     -0.003      0.005      0.300
 O3   C3 #6      N2     7    3   10    0     125.329     -1.823      0.001     -0.003      0.771
 N2   C3 #6      O3    10    3    7    0     125.329     -1.823     -0.003      0.005      0.353
 C3   N2 #8      C4     3   10    1    0     121.177      1.577     -0.003     -0.004      0.340
 C4   N2 #8      C3     1   10    3    0     121.177      1.577      0.002      0.000     -0.021
 C3   N2 #8      H4     3   10   28    0     115.507     -4.770     -0.003      0.005      0.137
 H4   N2 #8      C3    28   10    3    0     115.507     -4.770     -0.004      0.003      0.066
 C4   N2 #8      H4     1   10   28    0     119.297     -0.769      0.002     -0.001      0.155
 H4   N2 #8      C4    28   10    1    0     119.297     -0.769     -0.004      0.000     -0.051
 N2   C4 #9      H5    10    1    5    0     108.589      0.943      0.002      0.001      0.261
 H5   C4 #9      N2     5    1   10    0     108.589      0.943     -0.001      0.000      0.043
 N2   C4 #9      H6    10    1    5    0     108.710      1.064      0.002      0.001      0.261
 H6   C4 #9      N2     5    1   10    0     108.710      1.064      0.000      0.000      0.043
 N2   C4 #9      H7    10    1    5    0     110.313      2.667      0.002      0.004      0.261
 H7   C4 #9      N2     5    1   10    0     110.313      2.667      0.000      0.000      0.043
 H5   C4 #9      H6     5    1    5    0     109.818      0.982     -0.001      0.000      0.115
 H6   C4 #9      H5     5    1    5    0     109.818      0.982      0.000      0.000      0.115
 H5   C4 #9      H7     5    1    5    0     110.021      1.185     -0.001      0.000      0.115
 H7   C4 #9      H5     5    1    5    0     110.021      1.185      0.000      0.000      0.115
 H6   C4 #9      H7     5    1    5    0     109.368      0.532      0.000      0.000      0.115
 H7   C4 #9      H6     5    1    5    0     109.368      0.532      0.000      0.000      0.115
 N1   C5 #10     O4    10    3    7    0     123.108     -4.044      0.029     -0.102      0.353
 O4   C5 #10     N1     7    3   10    0     123.108     -4.044      0.010     -0.079      0.771
 N1   C5 #10     N3    10    3   10    0     114.895     -0.028      0.029     -0.002      1.050
 N3   C5 #10     N1    10    3   10    0     114.895     -0.028      0.007     -0.001      1.050
 O4   C5 #10     N3     7    3   10    0     121.965     -5.187      0.010     -0.101      0.771
 N3   C5 #10     O4    10    3    7    0     121.965     -5.187      0.007     -0.033      0.353
 C5   N3 #12     C6     3   10    1    0     121.945      2.345      0.007      0.014      0.340
 C6   N3 #12     C5     1   10    3    0     121.945      2.345      0.002      0.000     -0.021
 C5   N3 #12     H8     3   10   28    0     116.836     -3.441      0.007     -0.008      0.137
 H8   N3 #12     C5    28   10    3    0     116.836     -3.441      0.004     -0.002      0.066
 C6   N3 #12     H8     1   10   28    0     118.962     -1.104      0.002     -0.001      0.155
 H8   N3 #12     C6    28   10    1    0     118.962     -1.104      0.004      0.001     -0.051
 N3   C6 #13     H9    10    1    5    0     108.580      0.934      0.002      0.002      0.261
 H9   C6 #13     N3     5    1   10    0     108.580      0.934     -0.001      0.000      0.043
 N3   C6 #13     H10   10    1    5    0     108.659      1.013      0.002      0.002      0.261
 H10  C6 #13     N3     5    1   10    0     108.659      1.013      0.000      0.000      0.043
 N3   C6 #13     H11   10    1    5    0     110.370      2.724      0.002      0.004      0.261
 H11  C6 #13     N3     5    1   10    0     110.370      2.724      0.000      0.000      0.043
 H9   C6 #13     H10    5    1    5    0     109.813      0.977     -0.001      0.000      0.115
 H10  C6 #13     H9     5    1    5    0     109.813      0.977      0.000      0.000      0.115
 H9   C6 #13     H11    5    1    5    0     109.975      1.139     -0.001      0.000      0.115
 H11  C6 #13     H9     5    1    5    0     109.975      1.139      0.000      0.000      0.115
 H10  C6 #13     H11    5    1    5    0     109.421      0.585      0.000      0.000      0.115
 H11  C6 #13     H10    5    1    5    0     109.421      0.585      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3031


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   O1   N1 #4          1  3  7 10        -2.333       0.015      0.129
 C1   C2   N1   O1 #3          1  3 10  7         2.244       0.014      0.129
 O1   C2   N1   C1 #1          7  3 10  1        -2.418       0.017      0.129
 C2   N1   O2   C5 #10         3 10  6  3       -14.202      -0.088     -0.020
 C2   N1   C5   O2 #5          3 10  3  6        16.225      -0.115     -0.020
 O2   N1   C5   C2 #2          6 10  3  3       -13.607      -0.081     -0.020
 O2   C3   O3   N2 #8          6  3  7 10        -0.820       0.002      0.130
 O2   C3   N2   O3 #7          6  3 10  7         0.716       0.001      0.130
 O3   C3   N2   O2 #5          7  3 10  6        -0.826       0.002      0.130
 C3   N2   C4   H4 #17         3 10  1 28        20.402      -0.182     -0.020
 C3   N2   H4   C4 #9          3 10 28  1       -19.297      -0.163     -0.020
 C4   N2   H4   C3 #6          1 10 28  3        19.999      -0.175     -0.020
 N1   C5   O4   N3 #12        10  3  7 10        -1.828       0.008      0.113
 N1   C5   N3   O4 #11        10  3 10  7         1.688       0.007      0.113
 O4   C5   N3   N1 #4          7  3 10 10        -1.805       0.008      0.113
 C5   N3   C6   H8 #21         3 10  1 28        15.349      -0.103     -0.020
 C5   N3   H8   C6 #13         3 10 28  1       -14.579      -0.093     -0.020
 C6   N3   H8   C5 #10         1 10 28  3        14.875      -0.097     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0248


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      N1 #4      O2        1   3  10   6     0       3.148     0.446  -1.035   8.791   1.464
 C1   C2 #2      N1 #4      C5        1   3  10   3     0     164.838     0.410   0.000   6.000   0.000
 C2   N1 #4      O2 #5      C3        3  10   6   3     0    -101.080     0.192   1.200   0.500  -1.000
 C2   N1 #4      C5 #10     O4        3  10   3   7     0    -165.823    -0.042   0.776  -0.585  -0.145
 C2   N1 #4      C5 #10     N3        3  10   3  10     0      12.162     0.266   0.000   6.000   0.000
 O1   C2 #2      C1 #1      H1        7   3   1   5     0       9.496     0.906   0.659  -1.407   0.308
 O1   C2 #2      C1 #1      H2        7   3   1   5     0     128.118    -0.450   0.659  -1.407   0.308
 O1   C2 #2      C1 #1      H3        7   3   1   5     0    -109.684    -0.743   0.659  -1.407   0.308
 O1   C2 #2      N1 #4      O2        7   3  10   6     0    -179.545     0.000   1.107   8.631  -0.452
 O1   C2 #2      N1 #4      C5        7   3  10   3     0     -17.855     0.587   0.776  -0.585  -0.145
 N1   C2 #2      C1 #1      H1       10   3   1   5     0    -173.102     0.011  -0.412   0.693   0.087
 N1   C2 #2      C1 #1      H2       10   3   1   5     0     -54.481     0.135  -0.412   0.693   0.087
 N1   C2 #2      C1 #1      H3       10   3   1   5     0      67.718     0.313  -0.412   0.693   0.087
 N1   O2 #5      C3 #6      O3       10   6   3   7     0       9.923     0.514   0.700   6.500  -0.400
 N1   O2 #5      C3 #6      N2       10   6   3  10     0    -170.950     0.136   0.000   5.500   0.000
 N1   C5 #10     N3 #12     C6       10   3  10   1     0     174.324     0.059   0.000   6.000   0.000
 N1   C5 #10     N3 #12     H8       10   3  10  28     0      11.580     1.317   0.000   3.495   1.291
 O2   N1 #4      C5 #10     O4        6  10   3   7     0      -3.356     0.687   1.107   8.631  -0.452
 O2   N1 #4      C5 #10     N3        6  10   3  10     0     174.629     0.053   0.000   6.000   0.000
 O2   C3 #6      N2 #8      C4        6   3  10   1     0     171.479     0.132   0.000   6.000   0.000
 O2   C3 #6      N2 #8      H4        6   3  10  28     0      14.201     0.361   0.000   6.000   0.000
 C3   O2 #5      N1 #4      C5        3   6  10   3     0      94.258     0.442   1.200   0.500  -1.000
 C3   N2 #8      C4 #9      H5        3  10   1   5     0     164.182     0.065  -2.099   1.363   0.021
 C3   N2 #8      C4 #9      H6        3  10   1   5     0     -76.375    -0.006  -2.099   1.363   0.021
 C3   N2 #8      C4 #9      H7        3  10   1   5     0      43.541    -1.160  -2.099   1.363   0.021
 O3   C3 #6      N2 #8      C4        7   3  10   1     0      -9.399    -0.287  -0.319   6.294  -0.147
 O3   C3 #6      N2 #8      H4        7   3  10  28     0    -166.677     0.230   1.435   4.975  -0.454
 C5   N3 #12     C6 #13     H9        3  10   1   5     0     163.364     0.072  -2.099   1.363   0.021
 C5   N3 #12     C6 #13     H10       3  10   1   5     0     -77.233     0.019  -2.099   1.363   0.021
 C5   N3 #12     C6 #13     H11       3  10   1   5     0      42.750    -1.188  -2.099   1.363   0.021
 O4   C5 #10     N3 #12     C6        7   3  10   1     0      -7.665    -0.347  -0.319   6.294  -0.147
 O4   C5 #10     N3 #12     H8        7   3  10  28     0    -170.409     0.120   1.435   4.975  -0.454
 H4   N2 #8      C4 #9      H5       28  10   1   5     0     -39.379    -0.474  -0.616   0.000   0.274
 H4   N2 #8      C4 #9      H6       28  10   1   5     0      80.063    -0.292  -0.616   0.000   0.274
 H4   N2 #8      C4 #9      H7       28  10   1   5     0    -160.021     0.050  -0.616   0.000   0.274
 H8   N3 #12     C6 #13     H9       28  10   1   5     0     -34.246    -0.456  -0.616   0.000   0.274
 H8   N3 #12     C6 #13     H10      28  10   1   5     0      85.157    -0.231  -0.616   0.000   0.274
 H8   N3 #12     C6 #13     H11      28  10   1   5     0    -154.859     0.073  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     1.9205


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -87.433    14.978    35.133   -20.155  -104.332     1.920

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #5      C1 #1       2.699    1.876    3.056   -1.180   -1.025  3.771  0.068 
 O2 #5      O1 #3       3.551   -0.076    0.070   -0.145    7.313  3.526  0.076 
 C3 #6      C1 #1       3.363    0.109    0.502   -0.393    4.629  3.961  0.068 
 C3 #6      C2 #2       3.201    0.374    0.936   -0.562   34.005  3.984  0.068 
 C3 #6      O1 #3       4.296   -0.044    0.012   -0.056  -33.972  3.776  0.066 
 O3 #7      C1 #1       3.627   -0.064    0.100   -0.165   -3.140  3.747  0.067 
 O3 #7      C2 #2       3.315    0.022    0.329   -0.307  -32.008  3.776  0.066 
 O3 #7      N1 #4       2.612    2.373    3.739   -1.366    4.507  3.717  0.070 
 N2 #8      C1 #1       4.301   -0.055    0.021   -0.075   -3.399  3.914  0.070 
 N2 #8      C2 #2       4.403   -0.051    0.016   -0.067  -30.979  3.938  0.070 
 N2 #8      N1 #4       3.501   -0.019    0.268   -0.287    4.326  3.890  0.072 
 C4 #9      O2 #5       3.594   -0.061    0.125   -0.186   -3.804  3.771  0.068 
 C4 #9      O3 #7       2.833    0.929    1.743   -0.814  -14.776  3.747  0.067 
 C5 #10     C1 #1       3.797   -0.063    0.116   -0.179    2.725  3.961  0.068 
 C5 #10     O1 #3       2.959    0.548    1.187   -0.639  -32.557  3.776  0.066 
 C5 #10     C3 #6       3.082    0.685    1.401   -0.715   42.792  3.984  0.068 
 C5 #10     O3 #7       3.313    0.024    0.332   -0.308  -38.840  3.776  0.066 
 C5 #10     N2 #8       4.165   -0.063    0.034   -0.097  -39.691  3.938  0.070 
 O4 #11     C2 #2       3.607   -0.060    0.117   -0.177  -22.087  3.776  0.066 
 O4 #11     O2 #5       2.616    1.362    2.412   -1.050    9.876  3.526  0.076 
 O4 #11     C3 #6       3.199    0.113    0.499   -0.386  -45.438  3.776  0.066 
 O4 #11     O3 #7       3.608   -0.073    0.050   -0.123   29.491  3.493  0.076 
 O4 #11     N2 #8       3.971   -0.061    0.030   -0.091   34.369  3.717  0.070 
 N3 #12     C1 #1       4.344   -0.052    0.018   -0.070   -3.366  3.914  0.070 
 N3 #12     C2 #2       2.857    1.644    2.755   -1.110  -35.592  3.938  0.070 
 N3 #12     O1 #3       2.698    1.638    2.748   -1.110   50.289  3.717  0.070 
 N3 #12     O2 #5       3.583   -0.066    0.123   -0.189    9.285  3.742  0.071 
 N3 #12     C3 #6       4.310   -0.055    0.022   -0.077  -43.369  3.938  0.070 
 N3 #12     O3 #7       4.302   -0.043    0.010   -0.054   31.756  3.717  0.070 
 C6 #13     C2 #2       4.294   -0.056    0.024   -0.080   13.054  3.961  0.068 
 C6 #13     O1 #3       4.019   -0.057    0.027   -0.084  -13.961  3.747  0.067 
 C6 #13     N1 #4       3.689   -0.058    0.148   -0.206   -1.689  3.914  0.070 
 C6 #13     O4 #11      2.799    1.091    1.970   -0.879  -14.953  3.747  0.067 
 H1 #14     O1 #3       2.499    0.456    0.877   -0.421    0.000  3.280  0.036 
 H1 #14     N1 #4       3.363   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H2 #15     O1 #3       3.139   -0.033    0.063   -0.096    0.000  3.280  0.036 
 H2 #15     N1 #4       2.715    0.373    0.719   -0.346    0.000  3.563  0.030 
 H2 #15     O2 #5       2.552    0.402    0.794   -0.393    0.000  3.325  0.035 
 H2 #15     C3 #6       3.430   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H3 #16     O1 #3       3.035   -0.024    0.096   -0.120    0.000  3.280  0.036 
 H3 #16     N1 #4       2.801    0.235    0.518   -0.283    0.000  3.563  0.030 
 H3 #16     O2 #5       2.777    0.088    0.315   -0.227    0.000  3.325  0.035 
 H3 #16     C3 #6       2.973    0.108    0.310   -0.202    0.000  3.633  0.027 
 H3 #16     O3 #7       3.054   -0.026    0.089   -0.115    0.000  3.280  0.036 
 H3 #16     N2 #8       3.855   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H4 #17     O2 #5       2.312   -0.015    0.043   -0.058   -7.238  2.469  0.019 
 H5 #18     C3 #6       3.314   -0.013    0.087   -0.100    0.000  3.633  0.027 
 H5 #18     H4 #17      2.375    0.032    0.153   -0.121    0.000  2.792  0.021 
 H6 #19     C3 #6       2.846    0.231    0.498   -0.268    0.000  3.633  0.027 
 H6 #19     O3 #7       3.100   -0.031    0.074   -0.105    0.000  3.280  0.036 
 H6 #19     H4 #17      2.598   -0.015    0.052   -0.068    0.000  2.792  0.021 
 H7 #20     C3 #6       2.656    0.590    1.007   -0.416    0.000  3.633  0.027 
 H7 #20     O3 #7       2.620    0.221    0.531   -0.311    0.000  3.280  0.036 
 H8 #21     C2 #2       2.469    0.524    0.951   -0.427   27.752  3.299  0.033 
 H8 #21     O1 #3       1.930    0.139    0.314   -0.175  -35.362  2.443  0.019 
 H8 #21     N1 #4       2.460   -0.015    0.035   -0.050   -3.102  2.602  0.017 
 H9 #22     C5 #10      3.328   -0.015    0.082   -0.097    0.000  3.633  0.027 
 H9 #22     H8 #21      2.353    0.042    0.170   -0.128    0.000  2.792  0.021 
 H10 #23    C5 #10      2.869    0.202    0.456   -0.254    0.000  3.633  0.027 
 H10 #23    O4 #11      3.068   -0.028    0.084   -0.112    0.000  3.280  0.036 
 H10 #23    H8 #21      2.630   -0.018    0.045   -0.062    0.000  2.792  0.021 
 H11 #24    C5 #10      2.673    0.547    0.946   -0.400    0.000  3.633  0.027 
 H11 #24    O4 #11      2.581    0.282    0.624   -0.342    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JECYIZ

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    N1 #3         8    N2 #4         8
 N3 #5         9    N4 #6        53    N5 #7        47    C1 #8         1
 C2 #9         1    C3 #10        1    C4 #11        1    C5 #12        1
 C6 #13        1    C7 #14        1    C8 #15        1    C9 #16        1
 C10 #17       1    C11 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 H15 #33       5    H16 #34       5    H17 #35       5    H18 #36       5
 H19 #37       5    H20 #38       5    H21 #39       5    H22 #40       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO     O1 #2       OP     N1 #3       NR     N2 #4       NR  
 N3 #5       N=N    N4 #6       =N=    N5 #7       NAZT   C1 #8       CR  
 C2 #9       CR     C3 #10      CR     C4 #11      CR     C5 #12      CR  
 C6 #13      CR     C7 #14      CR     C8 #15      CR     C9 #16      CR  
 C10 #17     CR     C11 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 H15 #33     HC     H16 #34     HC     H17 #35     HC     H18 #36     HC  
 H19 #37     HC     H20 #38     HC     H21 #39     HC     H22 #40     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.236    O1 #2     -0.700    N1 #3     -0.808    N2 #4     -0.808
 N3 #5     -0.564    N4 #6      0.688    N5 #7     -0.370    C1 #8      0.270
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.270    C7 #14     0.270    C8 #15     0.270    C9 #16     0.246
 C10 #17    0.000    C11 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000    H21 #39    0.000    H22 #40    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    N5 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000    H21 #39    0.000    H22 #40    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -10.09203
 
 Bond Stretching          2.51143
 Angle Bending           16.97349
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.05559
 Bond Torsion
     Rotatable Bonds     -4.52707
     Ring Bonds         -10.65086
     Total Torsion      -15.17793
 Nonbonded
     vdW Repulsion       59.39796
     vdW Attraction     -42.81988
     Net vdW             16.57808
 Electrostatic          -31.03269
 
     RMS gradient =  4.24E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.500    1.510   -0.010     0.062     8.296
 P1 #1      N1 #3         25    8     0      1.677    1.660    0.017     0.097     4.629
 P1 #1      N2 #4         25    8     0      1.665    1.660    0.005     0.008     4.629
 P1 #1      C9 #16        25    1     0      1.833    1.810    0.023     0.112     2.980
 N1 #3      C1 #8          8    1     0      1.477    1.451    0.026     0.235     5.084
 N1 #3      C8 #15         8    1     0      1.457    1.451    0.006     0.015     5.084
 N2 #4      C6 #13         8    1     0      1.469    1.451    0.018     0.112     5.084
 N2 #4      C7 #14         8    1     0      1.447    1.451   -0.004     0.005     5.084
 N3 #5      N4 #6          9   53     0      1.247    1.242    0.005     0.015     7.291
 N3 #5      C9 #16         9    1     0      1.484    1.458    0.026     0.216     4.763
 N4 #6      N5 #7         53   47     0      1.139    1.140   -0.001     0.001    12.192
 C1 #8      C2 #9          1    1     0      1.528    1.508    0.020     0.113     4.258
 C1 #8      C6 #13         1    1     0      1.552    1.508    0.044     0.548     4.258
 C1 #8      H1 #19         1    5     0      1.101    1.093    0.008     0.022     4.766
 C2 #9      C3 #10         1    1     0      1.533    1.508    0.025     0.179     4.258
 C2 #9      H2 #20         1    5     0      1.097    1.093    0.004     0.006     4.766
 C2 #9      H3 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #10     C4 #11         1    1     0      1.531    1.508    0.023     0.158     4.258
 C3 #10     H4 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #10     H5 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #11     C5 #12         1    1     0      1.533    1.508    0.025     0.184     4.258
 C4 #11     H6 #24         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #11     H7 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #12     C6 #13         1    1     0      1.528    1.508    0.020     0.119     4.258
 C5 #12     H8 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #12     H9 #27         1    5     0      1.097    1.093    0.004     0.006     4.766
 C6 #13     H10 #28        1    5     0      1.100    1.093    0.007     0.019     4.766
 C7 #14     H11 #29        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #14     H12 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #14     H13 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #15     H14 #32        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     H15 #33        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #15     H16 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #16     C10 #17        1    1     0      1.533    1.508    0.025     0.184     4.258
 C9 #16     H17 #35        1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #17    C11 #18        1    1     0      1.522    1.508    0.014     0.056     4.258
 C10 #17    H18 #36        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #17    H19 #37        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #18    H20 #38        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #18    H21 #39        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #18    H22 #40        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.5114


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      N1    32   25    8    0     115.371    114.325      1.046      0.029      1.217
 O1   P1 #1      N2    32   25    8    0     115.276    114.325      0.951      0.024      1.217
 O1   P1 #1      C9    32   25    1    0     112.496    107.891      4.605      0.534      1.186
 N1   P1 #1      N2     8   25    8    0      97.215    105.341     -8.126      1.873      1.224
 N1   P1 #1      C9     8   25    1    0     105.498    101.775      3.723      0.340      1.150
 N2   P1 #1      C9     8   25    1    0     109.641    101.775      7.866      1.474      1.150
 P1   N1 #3      C1    25    8    1    0     107.375    117.482    -10.107      2.074      0.865
 P1   N1 #3      C8    25    8    1    0     116.645    117.482     -0.837      0.013      0.865
 C1   N1 #3      C8     1    8    1    0     111.665    107.018      4.647      0.499      1.090
 P1   N2 #4      C6    25    8    1    0     108.036    117.482     -9.446      1.803      0.865
 P1   N2 #4      C7    25    8    1    0     121.299    117.482      3.817      0.269      0.865
 C6   N2 #4      C7     1    8    1    0     114.152    107.018      7.134      1.155      1.090
 N4   N3 #5      C9    53    9    1    0     117.413    113.995      3.418      0.304      1.216
 N3   N4 #6      N5     9   53   47    0     177.713    180.000     -2.287      0.074      0.649
 N1   C1 #8      C2     8    1    1    0     116.217    108.290      7.927      1.011      0.777
 N1   C1 #8      C6     8    1    1    0     104.118    108.290     -4.172      0.305      0.777
 N1   C1 #8      H1     8    1    5    0     108.926    110.297     -1.371      0.027      0.653
 C2   C1 #8      C6     1    1    1    0     109.633    109.608      0.025      0.000      0.851
 C2   C1 #8      H1     1    1    5    0     109.066    110.549     -1.483      0.031      0.636
 C6   C1 #8      H1     1    1    5    0     108.590    110.549     -1.959      0.054      0.636
 C1   C2 #9      C3     1    1    1    0     109.861    109.608      0.253      0.001      0.851
 C1   C2 #9      H2     1    1    5    0     110.394    110.549     -0.155      0.000      0.636
 C1   C2 #9      H3     1    1    5    0     110.885    110.549      0.336      0.002      0.636
 C3   C2 #9      H2     1    1    5    0     109.558    110.549     -0.991      0.014      0.636
 C3   C2 #9      H3     1    1    5    0     109.001    110.549     -1.548      0.034      0.636
 H2   C2 #9      H3     5    1    5    0     107.086    108.836     -1.750      0.035      0.516
 C2   C3 #10     C4     1    1    1    0     112.768    109.608      3.160      0.182      0.851
 C2   C3 #10     H4     1    1    5    0     109.566    110.549     -0.983      0.014      0.636
 C2   C3 #10     H5     1    1    5    0     109.047    110.549     -1.502      0.032      0.636
 C4   C3 #10     H4     1    1    5    0     109.556    110.549     -0.993      0.014      0.636
 C4   C3 #10     H5     1    1    5    0     108.944    110.549     -1.605      0.036      0.636
 H4   C3 #10     H5     5    1    5    0     106.778    108.836     -2.058      0.049      0.516
 C3   C4 #11     C5     1    1    1    0     112.819    109.608      3.211      0.188      0.851
 C3   C4 #11     H6     1    1    5    0     108.930    110.549     -1.619      0.037      0.636
 C3   C4 #11     H7     1    1    5    0     109.552    110.549     -0.997      0.014      0.636
 C5   C4 #11     H6     1    1    5    0     109.028    110.549     -1.521      0.033      0.636
 C5   C4 #11     H7     1    1    5    0     109.556    110.549     -0.993      0.014      0.636
 H6   C4 #11     H7     5    1    5    0     106.772    108.836     -2.064      0.049      0.516
 C4   C5 #12     C6     1    1    1    0     109.898    109.608      0.290      0.002      0.851
 C4   C5 #12     H8     1    1    5    0     108.841    110.549     -1.708      0.041      0.636
 C4   C5 #12     H9     1    1    5    0     109.590    110.549     -0.959      0.013      0.636
 C6   C5 #12     H8     1    1    5    0     110.861    110.549      0.312      0.001      0.636
 C6   C5 #12     H9     1    1    5    0     110.437    110.549     -0.112      0.000      0.636
 H8   C5 #12     H9     5    1    5    0     107.158    108.836     -1.678      0.032      0.516
 N2   C6 #13     C1     8    1    1    0     102.768    108.290     -5.522      0.539      0.777
 N2   C6 #13     C5     8    1    1    0     117.565    108.290      9.275      1.371      0.777
 N2   C6 #13     H10    8    1    5    0     108.576    110.297     -1.721      0.043      0.653
 C1   C6 #13     C5     1    1    1    0     109.508    109.608     -0.100      0.000      0.851
 C1   C6 #13     H10    1    1    5    0     109.270    110.549     -1.279      0.023      0.636
 C5   C6 #13     H10    1    1    5    0     108.836    110.549     -1.713      0.041      0.636
 N2   C7 #14     H11    8    1    5    0     111.474    110.297      1.177      0.020      0.653
 N2   C7 #14     H12    8    1    5    0     110.112    110.297     -0.185      0.000      0.653
 N2   C7 #14     H13    8    1    5    0     111.938    110.297      1.641      0.038      0.653
 H11  C7 #14     H12    5    1    5    0     106.195    108.836     -2.641      0.080      0.516
 H11  C7 #14     H13    5    1    5    0     108.475    108.836     -0.361      0.001      0.516
 H12  C7 #14     H13    5    1    5    0     108.436    108.836     -0.400      0.002      0.516
 N1   C8 #15     H14    8    1    5    0     111.867    110.297      1.570      0.035      0.653
 N1   C8 #15     H15    8    1    5    0     111.392    110.297      1.095      0.017      0.653
 N1   C8 #15     H16    8    1    5    0     109.995    110.297     -0.302      0.001      0.653
 H14  C8 #15     H15    5    1    5    0     108.816    108.836     -0.020      0.000      0.516
 H14  C8 #15     H16    5    1    5    0     107.826    108.836     -1.010      0.012      0.516
 H15  C8 #15     H16    5    1    5    0     106.749    108.836     -2.087      0.050      0.516
 P1   C9 #16     N3    25    1    9    0     109.363    102.432      6.931      1.062      1.060
 P1   C9 #16     C10   25    1    1    0     113.458    112.356      1.102      0.021      0.803
 P1   C9 #16     H17   25    1    5    0     106.758    109.486     -2.728      0.081      0.487
 N3   C9 #16     C10    9    1    1    0     111.093    108.194      2.899      0.205      1.136
 N3   C9 #16     H17    9    1    5    0     107.280    109.894     -2.614      0.112      0.733
 C10  C9 #16     H17    1    1    5    0     108.612    110.549     -1.937      0.053      0.636
 C9   C10 #17    C11    1    1    1    0     112.926    109.608      3.318      0.201      0.851
 C9   C10 #17    H18    1    1    5    0     110.490    110.549     -0.059      0.000      0.636
 C9   C10 #17    H19    1    1    5    0     109.108    110.549     -1.441      0.029      0.636
 C11  C10 #17    H18    1    1    5    0     109.517    110.549     -1.032      0.015      0.636
 C11  C10 #17    H19    1    1    5    0     108.333    110.549     -2.216      0.070      0.636
 H18  C10 #17    H19    5    1    5    0     106.221    108.836     -2.615      0.079      0.516
 C10  C11 #18    H20    1    1    5    0     110.963    110.549      0.414      0.002      0.636
 C10  C11 #18    H21    1    1    5    0     110.083    110.549     -0.466      0.003      0.636
 C10  C11 #18    H22    1    1    5    0     111.516    110.549      0.967      0.013      0.636
 H20  C11 #18    H21    5    1    5    0     107.998    108.836     -0.838      0.008      0.516
 H20  C11 #18    H22    5    1    5    0     108.386    108.836     -0.450      0.002      0.516
 H21  C11 #18    H22    5    1    5    0     107.767    108.836     -1.069      0.013      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.9735


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      N1    32   25    8    0     115.371      1.046     -0.010     -0.008      0.300
 N1   P1 #1      O1     8   25   32    0     115.371      1.046      0.017      0.014      0.300
 O1   P1 #1      N2    32   25    8    0     115.276      0.951     -0.010     -0.007      0.300
 N2   P1 #1      O1     8   25   32    0     115.276      0.951      0.005      0.004      0.300
 O1   P1 #1      C9    32   25    1    0     112.496      4.605     -0.010     -0.035      0.300
 C9   P1 #1      O1     1   25   32    0     112.496      4.605      0.023      0.081      0.300
 N1   P1 #1      N2     8   25    8    0      97.215     -8.126      0.017     -0.106      0.300
 N2   P1 #1      N1     8   25    8    0      97.215     -8.126      0.005     -0.030      0.300
 N1   P1 #1      C9     8   25    1    0     105.498      3.723      0.017      0.049      0.300
 C9   P1 #1      N1     1   25    8    0     105.498      3.723      0.023      0.066      0.300
 N2   P1 #1      C9     8   25    1    0     109.641      7.866      0.005      0.029      0.300
 C9   P1 #1      N2     1   25    8    0     109.641      7.866      0.023      0.139      0.300
 P1   N1 #3      C1    25    8    1    0     107.375    -10.107      0.017     -0.221      0.500
 C1   N1 #3      P1     1    8   25    0     107.375    -10.107      0.026     -0.198      0.300
 P1   N1 #3      C8    25    8    1    0     116.645     -0.837      0.017     -0.018      0.500
 C8   N1 #3      P1     1    8   25    0     116.645     -0.837      0.006     -0.004      0.300
 C1   N1 #3      C8     1    8    1    0     111.665      4.647      0.026      0.095      0.312
 C8   N1 #3      C1     1    8    1    0     111.665      4.647      0.006      0.024      0.312
 P1   N2 #4      C6    25    8    1    0     108.036     -9.446      0.005     -0.058      0.500
 C6   N2 #4      P1     1    8   25    0     108.036     -9.446      0.018     -0.127      0.300
 P1   N2 #4      C7    25    8    1    0     121.299      3.817      0.005      0.023      0.500
 C7   N2 #4      P1     1    8   25    0     121.299      3.817     -0.004     -0.010      0.300
 C6   N2 #4      C7     1    8    1    0     114.152      7.134      0.018      0.099      0.312
 C7   N2 #4      C6     1    8    1    0     114.152      7.134     -0.004     -0.020      0.312
 N4   N3 #5      C9    53    9    1    0     117.413      3.418      0.005      0.014      0.300
 C9   N3 #5      N4     1    9   53    0     117.413      3.418      0.026      0.066      0.300
 N1   C1 #8      C2     8    1    1    0     116.217      7.927      0.026      0.146      0.282
 C2   C1 #8      N1     1    1    8    0     116.217      7.927      0.020      0.053      0.136
 N1   C1 #8      C6     8    1    1    0     104.118     -4.172      0.026     -0.077      0.282
 C6   C1 #8      N1     1    1    8    0     104.118     -4.172      0.044     -0.063      0.136
 N1   C1 #8      H1     8    1    5    0     108.926     -1.371      0.026     -0.032      0.358
 H1   C1 #8      N1     5    1    8    0     108.926     -1.371      0.008     -0.001      0.027
 C2   C1 #8      C6     1    1    1    0     109.633      0.025      0.020      0.000      0.206
 C6   C1 #8      C2     1    1    1    0     109.633      0.025      0.044      0.001      0.206
 C2   C1 #8      H1     1    1    5    0     109.066     -1.483      0.020     -0.017      0.227
 H1   C1 #8      C2     5    1    1    0     109.066     -1.483      0.008     -0.002      0.070
 C6   C1 #8      H1     1    1    5    0     108.590     -1.959      0.044     -0.049      0.227
 H1   C1 #8      C6     5    1    1    0     108.590     -1.959      0.008     -0.003      0.070
 C1   C2 #9      C3     1    1    1    0     109.861      0.253      0.020      0.003      0.206
 C3   C2 #9      C1     1    1    1    0     109.861      0.253      0.025      0.003      0.206
 C1   C2 #9      H2     1    1    5    0     110.394     -0.155      0.020     -0.002      0.227
 H2   C2 #9      C1     5    1    1    0     110.394     -0.155      0.004      0.000      0.070
 C1   C2 #9      H3     1    1    5    0     110.885      0.336      0.020      0.004      0.227
 H3   C2 #9      C1     5    1    1    0     110.885      0.336      0.002      0.000      0.070
 C3   C2 #9      H2     1    1    5    0     109.558     -0.991      0.025     -0.014      0.227
 H2   C2 #9      C3     5    1    1    0     109.558     -0.991      0.004     -0.001      0.070
 C3   C2 #9      H3     1    1    5    0     109.001     -1.548      0.025     -0.022      0.227
 H3   C2 #9      C3     5    1    1    0     109.001     -1.548      0.002     -0.001      0.070
 H2   C2 #9      H3     5    1    5    0     107.086     -1.750      0.004     -0.002      0.115
 H3   C2 #9      H2     5    1    5    0     107.086     -1.750      0.002     -0.001      0.115
 C2   C3 #10     C4     1    1    1    0     112.768      3.160      0.025      0.041      0.206
 C4   C3 #10     C2     1    1    1    0     112.768      3.160      0.023      0.038      0.206
 C2   C3 #10     H4     1    1    5    0     109.566     -0.983      0.025     -0.014      0.227
 H4   C3 #10     C2     5    1    1    0     109.566     -0.983      0.003     -0.001      0.070
 C2   C3 #10     H5     1    1    5    0     109.047     -1.502      0.025     -0.021      0.227
 H5   C3 #10     C2     5    1    1    0     109.047     -1.502      0.004     -0.001      0.070
 C4   C3 #10     H4     1    1    5    0     109.556     -0.993      0.023     -0.013      0.227
 H4   C3 #10     C4     5    1    1    0     109.556     -0.993      0.003     -0.001      0.070
 C4   C3 #10     H5     1    1    5    0     108.944     -1.605      0.023     -0.021      0.227
 H5   C3 #10     C4     5    1    1    0     108.944     -1.605      0.004     -0.001      0.070
 H4   C3 #10     H5     5    1    5    0     106.778     -2.058      0.003     -0.002      0.115
 H5   C3 #10     H4     5    1    5    0     106.778     -2.058      0.004     -0.003      0.115
 C3   C4 #11     C5     1    1    1    0     112.819      3.211      0.023      0.039      0.206
 C5   C4 #11     C3     1    1    1    0     112.819      3.211      0.025      0.042      0.206
 C3   C4 #11     H6     1    1    5    0     108.930     -1.619      0.023     -0.021      0.227
 H6   C4 #11     C3     5    1    1    0     108.930     -1.619      0.004     -0.001      0.070
 C3   C4 #11     H7     1    1    5    0     109.552     -0.997      0.023     -0.013      0.227
 H7   C4 #11     C3     5    1    1    0     109.552     -0.997      0.003     -0.001      0.070
 C5   C4 #11     H6     1    1    5    0     109.028     -1.521      0.025     -0.022      0.227
 H6   C4 #11     C5     5    1    1    0     109.028     -1.521      0.004     -0.001      0.070
 C5   C4 #11     H7     1    1    5    0     109.556     -0.993      0.025     -0.014      0.227
 H7   C4 #11     C5     5    1    1    0     109.556     -0.993      0.003     -0.001      0.070
 H6   C4 #11     H7     5    1    5    0     106.772     -2.064      0.004     -0.003      0.115
 H7   C4 #11     H6     5    1    5    0     106.772     -2.064      0.003     -0.002      0.115
 C4   C5 #12     C6     1    1    1    0     109.898      0.290      0.025      0.004      0.206
 C6   C5 #12     C4     1    1    1    0     109.898      0.290      0.020      0.003      0.206
 C4   C5 #12     H8     1    1    5    0     108.841     -1.708      0.025     -0.024      0.227
 H8   C5 #12     C4     5    1    1    0     108.841     -1.708      0.002     -0.001      0.070
 C4   C5 #12     H9     1    1    5    0     109.590     -0.959      0.025     -0.014      0.227
 H9   C5 #12     C4     5    1    1    0     109.590     -0.959      0.004     -0.001      0.070
 C6   C5 #12     H8     1    1    5    0     110.861      0.312      0.020      0.004      0.227
 H8   C5 #12     C6     5    1    1    0     110.861      0.312      0.002      0.000      0.070
 C6   C5 #12     H9     1    1    5    0     110.437     -0.112      0.020     -0.001      0.227
 H9   C5 #12     C6     5    1    1    0     110.437     -0.112      0.004      0.000      0.070
 H8   C5 #12     H9     5    1    5    0     107.158     -1.678      0.002     -0.001      0.115
 H9   C5 #12     H8     5    1    5    0     107.158     -1.678      0.004     -0.002      0.115
 N2   C6 #13     C1     8    1    1    0     102.768     -5.522      0.018     -0.070      0.282
 C1   C6 #13     N2     1    1    8    0     102.768     -5.522      0.044     -0.083      0.136
 N2   C6 #13     C5     8    1    1    0     117.565      9.275      0.018      0.117      0.282
 C5   C6 #13     N2     1    1    8    0     117.565      9.275      0.020      0.064      0.136
 N2   C6 #13     H10    8    1    5    0     108.576     -1.721      0.018     -0.028      0.358
 H10  C6 #13     N2     5    1    8    0     108.576     -1.721      0.007     -0.001      0.027
 C1   C6 #13     C5     1    1    1    0     109.508     -0.100      0.044     -0.002      0.206
 C5   C6 #13     C1     1    1    1    0     109.508     -0.100      0.020     -0.001      0.206
 C1   C6 #13     H10    1    1    5    0     109.270     -1.279      0.044     -0.032      0.227
 H10  C6 #13     C1     5    1    1    0     109.270     -1.279      0.007     -0.002      0.070
 C5   C6 #13     H10    1    1    5    0     108.836     -1.713      0.020     -0.020      0.227
 H10  C6 #13     C5     5    1    1    0     108.836     -1.713      0.007     -0.002      0.070
 N2   C7 #14     H11    8    1    5    0     111.474      1.177     -0.004     -0.004      0.358
 H11  C7 #14     N2     5    1    8    0     111.474      1.177      0.001      0.000      0.027
 N2   C7 #14     H12    8    1    5    0     110.112     -0.185     -0.004      0.001      0.358
 H12  C7 #14     N2     5    1    8    0     110.112     -0.185      0.001      0.000      0.027
 N2   C7 #14     H13    8    1    5    0     111.938      1.641     -0.004     -0.005      0.358
 H13  C7 #14     N2     5    1    8    0     111.938      1.641      0.001      0.000      0.027
 H11  C7 #14     H12    5    1    5    0     106.195     -2.641      0.001     -0.001      0.115
 H12  C7 #14     H11    5    1    5    0     106.195     -2.641      0.001     -0.001      0.115
 H11  C7 #14     H13    5    1    5    0     108.475     -0.361      0.001      0.000      0.115
 H13  C7 #14     H11    5    1    5    0     108.475     -0.361      0.001      0.000      0.115
 H12  C7 #14     H13    5    1    5    0     108.436     -0.400      0.001      0.000      0.115
 H13  C7 #14     H12    5    1    5    0     108.436     -0.400      0.001      0.000      0.115
 N1   C8 #15     H14    8    1    5    0     111.867      1.570      0.006      0.009      0.358
 H14  C8 #15     N1     5    1    8    0     111.867      1.570      0.002      0.000      0.027
 N1   C8 #15     H15    8    1    5    0     111.392      1.095      0.006      0.006      0.358
 H15  C8 #15     N1     5    1    8    0     111.392      1.095      0.001      0.000      0.027
 N1   C8 #15     H16    8    1    5    0     109.995     -0.302      0.006     -0.002      0.358
 H16  C8 #15     N1     5    1    8    0     109.995     -0.302      0.002      0.000      0.027
 H14  C8 #15     H15    5    1    5    0     108.816     -0.020      0.002      0.000      0.115
 H15  C8 #15     H14    5    1    5    0     108.816     -0.020      0.001      0.000      0.115
 H14  C8 #15     H16    5    1    5    0     107.826     -1.010      0.002     -0.001      0.115
 H16  C8 #15     H14    5    1    5    0     107.826     -1.010      0.002     -0.001      0.115
 H15  C8 #15     H16    5    1    5    0     106.749     -2.087      0.001     -0.001      0.115
 H16  C8 #15     H15    5    1    5    0     106.749     -2.087      0.002     -0.001      0.115
 P1   C9 #16     N3    25    1    9    0     109.363      6.931      0.023      0.204      0.500
 N3   C9 #16     P1     9    1   25    0     109.363      6.931      0.026      0.134      0.300
 P1   C9 #16     C10   25    1    1    0     113.458      1.102      0.023      0.032      0.500
 C10  C9 #16     P1     1    1   25    0     113.458      1.102      0.025      0.021      0.300
 P1   C9 #16     H17   25    1    5    0     106.758     -2.728      0.023     -0.056      0.350
 H17  C9 #16     P1     5    1   25    0     106.758     -2.728      0.003     -0.001      0.050
 N3   C9 #16     C10    9    1    1    0     111.093      2.899      0.026      0.056      0.300
 C10  C9 #16     N3     1    1    9    0     111.093      2.899      0.025      0.055      0.300
 N3   C9 #16     H17    9    1    5    0     107.280     -2.614      0.026     -0.071      0.418
 H17  C9 #16     N3     5    1    9    0     107.280     -2.614      0.003     -0.001      0.040
 C10  C9 #16     H17    1    1    5    0     108.612     -1.937      0.025     -0.028      0.227
 H17  C9 #16     C10    5    1    1    0     108.612     -1.937      0.003     -0.001      0.070
 C9   C10 #17    C11    1    1    1    0     112.926      3.318      0.025      0.043      0.206
 C11  C10 #17    C9     1    1    1    0     112.926      3.318      0.014      0.024      0.206
 C9   C10 #17    H18    1    1    5    0     110.490     -0.059      0.025     -0.001      0.227
 H18  C10 #17    C9     5    1    1    0     110.490     -0.059      0.003      0.000      0.070
 C9   C10 #17    H19    1    1    5    0     109.108     -1.441      0.025     -0.021      0.227
 H19  C10 #17    C9     5    1    1    0     109.108     -1.441      0.002     -0.001      0.070
 C11  C10 #17    H18    1    1    5    0     109.517     -1.032      0.014     -0.008      0.227
 H18  C10 #17    C11    5    1    1    0     109.517     -1.032      0.003     -0.001      0.070
 C11  C10 #17    H19    1    1    5    0     108.333     -2.216      0.014     -0.017      0.227
 H19  C10 #17    C11    5    1    1    0     108.333     -2.216      0.002     -0.001      0.070
 H18  C10 #17    H19    5    1    5    0     106.221     -2.615      0.003     -0.002      0.115
 H19  C10 #17    H18    5    1    5    0     106.221     -2.615      0.002     -0.002      0.115
 C10  C11 #18    H20    1    1    5    0     110.963      0.414      0.014      0.003      0.227
 H20  C11 #18    C10    5    1    1    0     110.963      0.414      0.002      0.000      0.070
 C10  C11 #18    H21    1    1    5    0     110.083     -0.466      0.014     -0.004      0.227
 H21  C11 #18    C10    5    1    1    0     110.083     -0.466      0.002      0.000      0.070
 C10  C11 #18    H22    1    1    5    0     111.516      0.967      0.014      0.008      0.227
 H22  C11 #18    C10    5    1    1    0     111.516      0.967      0.001      0.000      0.070
 H20  C11 #18    H21    5    1    5    0     107.998     -0.838      0.002      0.000      0.115
 H21  C11 #18    H20    5    1    5    0     107.998     -0.838      0.002      0.000      0.115
 H20  C11 #18    H22    5    1    5    0     108.386     -0.450      0.002      0.000      0.115
 H22  C11 #18    H20    5    1    5    0     108.386     -0.450      0.001      0.000      0.115
 H21  C11 #18    H22    5    1    5    0     107.767     -1.069      0.002     -0.001      0.115
 H22  C11 #18    H21    5    1    5    0     107.767     -1.069      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0556


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   C8 #15        25  8  1  1        46.203       0.000      0.000
 P1   N1   C8   C1 #8         25  8  1  1       -50.417       0.000      0.000
 C1   N1   C8   P1 #1          1  8  1 25        47.835       0.000      0.000
 P1   N2   C6   C7 #14        25  8  1  1        37.510       0.000      0.000
 P1   N2   C7   C6 #13        25  8  1  1       -42.656       0.000      0.000
 C6   N2   C7   P1 #1          1  8  1 25        39.384       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #3      C1 #8      C2       25   8   1   1     0     155.862     0.124   0.000  -0.300   0.500
 P1   N1 #3      C1 #8      C6       25   8   1   1     5      35.194     0.109   0.000   0.000   0.297
 P1   N1 #3      C1 #8      H1       25   8   1   5     0     -80.512    -0.161   0.000  -0.300   0.500
 P1   N1 #3      C8 #15     H14      25   8   1   5     0      64.209    -0.237   0.000  -0.300   0.500
 P1   N1 #3      C8 #15     H15      25   8   1   5     0    -173.754     0.010   0.000  -0.300   0.500
 P1   N1 #3      C8 #15     H16      25   8   1   5     0     -55.597    -0.198   0.000  -0.300   0.500
 P1   N2 #4      C6 #13     C1       25   8   1   1     5      38.727     0.083   0.000   0.000   0.297
 P1   N2 #4      C6 #13     C5       25   8   1   1     0     159.028     0.098   0.000  -0.300   0.500
 P1   N2 #4      C6 #13     H10      25   8   1   5     0     -76.940    -0.193   0.000  -0.300   0.500
 P1   N2 #4      C7 #14     H11      25   8   1   5     0    -166.966     0.041   0.000  -0.300   0.500
 P1   N2 #4      C7 #14     H12      25   8   1   5     0     -49.371    -0.135   0.000  -0.300   0.500
 P1   N2 #4      C7 #14     H13      25   8   1   5     0      71.329    -0.227   0.000  -0.300   0.500
 P1   C9 #16     N3 #5      N4       25   1   9  53     0      62.327     0.000   0.000   0.000   0.000
 P1   C9 #16     C10 #17    C11      25   1   1   1     0     175.842     0.004   0.000   0.000   0.300
 P1   C9 #16     C10 #17    H18      25   1   1   5     0     -61.113     0.000   0.000   0.000   0.295
 P1   C9 #16     C10 #17    H19      25   1   1   5     0      55.314     0.004   0.000   0.000   0.295
 O1   P1 #1      N1 #3      C1       32  25   8   1     0     110.650     0.297   0.000   0.000   0.316
 O1   P1 #1      N1 #3      C8       32  25   8   1     0     -15.492     0.267   0.000   0.000   0.316
 O1   P1 #1      N2 #4      C6       32  25   8   1     0    -139.687     0.239   0.000   0.000   0.316
 O1   P1 #1      N2 #4      C7       32  25   8   1     0      85.761     0.123   0.000   0.000   0.316
 O1   P1 #1      C9 #16     N3       32  25   1   9     0     -61.049     0.000   0.000   0.000   0.300
 O1   P1 #1      C9 #16     C10      32  25   1   1     0      63.584     0.233   0.000   0.288   0.218
 O1   P1 #1      C9 #16     H17      32  25   1   5     0    -176.811     0.001   0.000  -0.130   0.214
 N1   P1 #1      N2 #4      C6        8  25   8   1     5     -17.180     0.256   0.000   0.000   0.316
 N1   P1 #1      N2 #4      C7        8  25   8   1     0    -151.732     0.144   0.000   0.000   0.316
 N1   P1 #1      C9 #16     N3        8  25   1   9     0     172.360     0.012   0.000   0.000   0.300
 N1   P1 #1      C9 #16     C10       8  25   1   1     0     -63.007     0.002   0.000   0.000   0.300
 N1   P1 #1      C9 #16     H17       8  25   1   5     0      56.598     0.002   0.000   0.000   0.300
 N1   C1 #8      C2 #9      C3        8   1   1   1     0    -176.649     0.007  -1.420  -0.092   1.101
 N1   C1 #8      C2 #9      H2        8   1   1   5     0     -55.716    -1.420  -0.744  -1.235   0.337
 N1   C1 #8      C2 #9      H3        8   1   1   5     0      62.797    -1.517  -0.744  -1.235   0.337
 N1   C1 #8      C6 #13     N2        8   1   1   8     5     -46.568    -0.075   0.200  -0.800   1.500
 N1   C1 #8      C6 #13     C5        8   1   1   1     0    -172.277     0.036  -1.420  -0.092   1.101
 N1   C1 #8      C6 #13     H10       8   1   1   5     0      68.598    -1.562  -0.744  -1.235   0.337
 N2   P1 #1      N1 #3      C1        8  25   8   1     5     -11.786     0.287   0.000   0.000   0.316
 N2   P1 #1      N1 #3      C8        8  25   8   1     0    -137.929     0.251   0.000   0.000   0.316
 N2   P1 #1      C9 #16     N3        8  25   1   9     0      68.631     0.015   0.000   0.000   0.300
 N2   P1 #1      C9 #16     C10       8  25   1   1     0    -166.736     0.035   0.000   0.000   0.300
 N2   P1 #1      C9 #16     H17       8  25   1   5     0     -47.131     0.033   0.000   0.000   0.300
 N2   C6 #13     C1 #8      C2        8   1   1   1     0    -171.554     0.043  -1.420  -0.092   1.101
 N2   C6 #13     C1 #8      H1        8   1   1   5     0      69.374    -1.565  -0.744  -1.235   0.337
 N2   C6 #13     C5 #12     C4        8   1   1   1     0    -175.578     0.012  -1.420  -0.092   1.101
 N2   C6 #13     C5 #12     H8        8   1   1   5     0      64.061    -1.530  -0.744  -1.235   0.337
 N2   C6 #13     C5 #12     H9        8   1   1   5     0     -54.554    -1.401  -0.744  -1.235   0.337
 N3   C9 #16     C10 #17    C11       9   1   1   1     0     -60.465     0.000   0.000   0.000   0.300
 N3   C9 #16     C10 #17    H18       9   1   1   5     0      62.580     0.001   0.000   0.000   0.300
 N3   C9 #16     C10 #17    H19       9   1   1   5     0     179.008     0.000   0.000   0.000   0.300
 N4   N3 #5      C9 #16     C10      53   9   1   1     0     -63.674     0.000   0.000   0.000   0.000
 N4   N3 #5      C9 #16     H17      53   9   1   5     0     177.756     0.000   0.000   0.000   0.097
 C1   N1 #3      P1 #1      C9        1   8  25   1     0    -124.535     0.312   0.000   0.000   0.316
 C1   N1 #3      C8 #15     H14       1   8   1   5     0     -59.766     0.008   0.393  -0.385   0.562
 C1   N1 #3      C8 #15     H15       1   8   1   5     0      62.272    -0.012   0.393  -0.385   0.562
 C1   N1 #3      C8 #15     H16       1   8   1   5     0    -179.571     0.000   0.393  -0.385   0.562
 C1   C2 #9      C3 #10     C4        1   1   1   1     0      53.443     0.531   0.103   0.681   0.332
 C1   C2 #9      C3 #10     H4        1   1   1   5     0     175.749     0.001   0.639  -0.630   0.264
 C1   C2 #9      C3 #10     H5        1   1   1   5     0     -67.712    -0.088   0.639  -0.630   0.264
 C1   C6 #13     N2 #4      C7        1   1   8   1     0     176.867     0.004  -0.439   0.786   0.272
 C1   C6 #13     C5 #12     C4        1   1   1   1     0     -58.871     0.577   0.103   0.681   0.332
 C1   C6 #13     C5 #12     H8        1   1   1   5     0    -179.233     0.000   0.639  -0.630   0.264
 C1   C6 #13     C5 #12     H9        1   1   1   5     0      62.153    -0.023   0.639  -0.630   0.264
 C2   C1 #8      N1 #3      C8        1   1   8   1     0     -75.094     0.498  -0.439   0.786   0.272
 C2   C1 #8      C6 #13     C5        1   1   1   1     0      62.737     0.615   0.103   0.681   0.332
 C2   C1 #8      C6 #13     H10       1   1   1   5     0     -56.388     0.062   0.639  -0.630   0.264
 C2   C3 #10     C4 #11     C5        1   1   1   1     0     -51.126     0.514   0.103   0.681   0.332
 C2   C3 #10     C4 #11     H6        1   1   1   5     0      70.088    -0.111   0.639  -0.630   0.264
 C2   C3 #10     C4 #11     H7        1   1   1   5     0    -173.456     0.002   0.639  -0.630   0.264
 C3   C2 #9      C1 #8      C6        1   1   1   1     0     -58.982     0.578   0.103   0.681   0.332
 C3   C2 #9      C1 #8      H1        1   1   1   5     0      59.797     0.010   0.639  -0.630   0.264
 C3   C4 #11     C5 #12     C6        1   1   1   1     0      53.440     0.531   0.103   0.681   0.332
 C3   C4 #11     C5 #12     H8        1   1   1   5     0     175.017     0.001   0.639  -0.630   0.264
 C3   C4 #11     C5 #12     H9        1   1   1   5     0     -68.093    -0.092   0.639  -0.630   0.264
 C4   C3 #10     C2 #9      H2        1   1   1   5     0     -67.992    -0.091   0.639  -0.630   0.264
 C4   C3 #10     C2 #9      H3        1   1   1   5     0     175.130     0.001   0.639  -0.630   0.264
 C4   C5 #12     C6 #13     H10       1   1   1   5     0      60.521    -0.001   0.639  -0.630   0.264
 C5   C4 #11     C3 #10     H4        1   1   1   5     0    -173.437     0.002   0.639  -0.630   0.264
 C5   C4 #11     C3 #10     H5        1   1   1   5     0      70.088    -0.111   0.639  -0.630   0.264
 C5   C6 #13     N2 #4      C7        1   1   8   1     0     -62.832     0.304  -0.439   0.786   0.272
 C5   C6 #13     C1 #8      H1        1   1   1   5     0     -56.335     0.063   0.639  -0.630   0.264
 C6   N2 #4      P1 #1      C9        1   8  25   1     0      92.159     0.176   0.000   0.000   0.316
 C6   N2 #4      C7 #14     H11       1   8   1   5     0      60.987    -0.002   0.393  -0.385   0.562
 C6   N2 #4      C7 #14     H12       1   8   1   5     0     178.582     0.001   0.393  -0.385   0.562
 C6   N2 #4      C7 #14     H13       1   8   1   5     0     -60.718     0.000   0.393  -0.385   0.562
 C6   C1 #8      N1 #3      C8        1   1   8   1     0     164.239     0.093  -0.439   0.786   0.272
 C6   C1 #8      C2 #9      H2        1   1   1   5     0      61.951    -0.020   0.639  -0.630   0.264
 C6   C1 #8      C2 #9      H3        1   1   1   5     0    -179.535     0.000   0.639  -0.630   0.264
 C6   C5 #12     C4 #11     H6        1   1   1   5     0     -67.718    -0.088   0.639  -0.630   0.264
 C6   C5 #12     C4 #11     H7        1   1   1   5     0     175.767     0.001   0.639  -0.630   0.264
 C7   N2 #4      P1 #1      C9        1   8  25   1     0     -42.394     0.063   0.000   0.000   0.316
 C7   N2 #4      C6 #13     H10       1   8   1   5     0      61.200    -0.004   0.393  -0.385   0.562
 C8   N1 #3      P1 #1      C9        1   8  25   1     0     109.322     0.292   0.000   0.000   0.316
 C8   N1 #3      C1 #8      H1        1   8   1   5     0      48.533     0.160   0.393  -0.385   0.562
 C9   C10 #17    C11 #18    H20       1   1   1   5     0     -57.240     0.048   0.639  -0.630   0.264
 C9   C10 #17    C11 #18    H21       1   1   1   5     0    -176.738     0.000   0.639  -0.630   0.264
 C9   C10 #17    C11 #18    H22       1   1   1   5     0      63.699    -0.043   0.639  -0.630   0.264
 C11  C10 #17    C9 #16     H17       1   1   1   5     0      57.300     0.047   0.639  -0.630   0.264
 H1   C1 #8      C2 #9      H2        5   1   1   5     0    -179.270     0.000   0.284  -1.386   0.314
 H1   C1 #8      C2 #9      H3        5   1   1   5     0     -60.757    -0.844   0.284  -1.386   0.314
 H1   C1 #8      C6 #13     H10       5   1   1   5     0    -175.460    -0.004   0.284  -1.386   0.314
 H2   C2 #9      C3 #10     H4        5   1   1   5     0      54.314    -0.683   0.284  -1.386   0.314
 H2   C2 #9      C3 #10     H5        5   1   1   5     0     170.853    -0.016   0.284  -1.386   0.314
 H3   C2 #9      C3 #10     H4        5   1   1   5     0     -62.565    -0.883   0.284  -1.386   0.314
 H3   C2 #9      C3 #10     H5        5   1   1   5     0      53.974    -0.673   0.284  -1.386   0.314
 H4   C3 #10     C4 #11     H6        5   1   1   5     0     -52.223    -0.624   0.284  -1.386   0.314
 H4   C3 #10     C4 #11     H7        5   1   1   5     0      64.233    -0.917   0.284  -1.386   0.314
 H5   C3 #10     C4 #11     H6        5   1   1   5     0    -168.698    -0.024   0.284  -1.386   0.314
 H5   C3 #10     C4 #11     H7        5   1   1   5     0     -52.242    -0.625   0.284  -1.386   0.314
 H6   C4 #11     C5 #12     H8        5   1   1   5     0      53.859    -0.670   0.284  -1.386   0.314
 H6   C4 #11     C5 #12     H9        5   1   1   5     0     170.750    -0.016   0.284  -1.386   0.314
 H7   C4 #11     C5 #12     H8        5   1   1   5     0     -62.655    -0.885   0.284  -1.386   0.314
 H7   C4 #11     C5 #12     H9        5   1   1   5     0      54.235    -0.680   0.284  -1.386   0.314
 H8   C5 #12     C6 #13     H10       5   1   1   5     0     -59.841    -0.823   0.284  -1.386   0.314
 H9   C5 #12     C6 #13     H10       5   1   1   5     0    -178.455     0.000   0.284  -1.386   0.314
 H17  C9 #16     C10 #17    H18       5   1   1   5     0    -179.655     0.000   0.284  -1.386   0.314
 H17  C9 #16     C10 #17    H19       5   1   1   5     0     -63.227    -0.897   0.284  -1.386   0.314
 H18  C10 #17    C11 #18    H20       5   1   1   5     0     179.176     0.000   0.284  -1.386   0.314
 H18  C10 #17    C11 #18    H21       5   1   1   5     0      59.678    -0.819   0.284  -1.386   0.314
 H18  C10 #17    C11 #18    H22       5   1   1   5     0     -59.885    -0.824   0.284  -1.386   0.314
 H19  C10 #17    C11 #18    H20       5   1   1   5     0      63.730    -0.907   0.284  -1.386   0.314
 H19  C10 #17    C11 #18    H21       5   1   1   5     0     -55.769    -0.722   0.284  -1.386   0.314
 H19  C10 #17    C11 #18    H22       5   1   1   5     0    -175.332    -0.004   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -15.1779


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.982    16.578    59.398   -42.820   -31.033    -4.527

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #5      O1 #2       3.226    0.046    0.410   -0.364   30.009  3.709  0.073 
 N3 #5      N1 #3       4.093   -0.066    0.040   -0.106   27.389  3.917  0.071 
 N3 #5      N2 #4       3.338    0.103    0.504   -0.402   33.491  3.917  0.071 
 N4 #6      P1 #1       3.090    0.651    1.721   -1.070   67.436  3.816  0.136 
 N4 #6      O1 #2       2.986    0.501    1.153   -0.652  -52.675  3.767  0.072 
 N4 #6      N2 #4       3.878   -0.071    0.094   -0.165  -46.981  3.962  0.072 
 N5 #7      P1 #1       3.807   -0.136    0.140   -0.276  -39.364  3.816  0.136 
 N5 #7      O1 #2       3.246    0.069    0.449   -0.380   26.091  3.767  0.072 
 C1 #8      O1 #2       3.577   -0.058    0.146   -0.203  -12.978  3.795  0.069 
 C2 #9      P1 #1       3.935   -0.128    0.096   -0.224    0.000  3.842  0.131 
 C2 #9      N2 #4       3.730   -0.054    0.160   -0.215    0.000  3.984  0.070 
 C3 #10     N1 #3       3.866   -0.068    0.102   -0.170    0.000  3.984  0.070 
 C3 #10     N2 #4       4.301   -0.059    0.026   -0.084    0.000  3.984  0.070 
 C4 #11     N1 #3       4.311   -0.058    0.025   -0.083    0.000  3.984  0.070 
 C4 #11     N2 #4       3.869   -0.068    0.101   -0.169    0.000  3.984  0.070 
 C4 #11     C1 #8       2.938    1.128    2.031   -0.902    0.000  3.938  0.068 
 C5 #12     P1 #1       3.948   -0.127    0.092   -0.219    0.000  3.842  0.131 
 C5 #12     N1 #3       3.753   -0.058    0.148   -0.206    0.000  3.984  0.070 
 C5 #12     C2 #9       2.980    0.937    1.761   -0.824    0.000  3.938  0.068 
 C6 #13     O1 #2       3.781   -0.069    0.072   -0.141  -12.287  3.795  0.069 
 C6 #13     N3 #5       4.356   -0.049    0.015   -0.063  -11.475  3.867  0.069 
 C6 #13     C3 #10      2.941    1.117    2.015   -0.898    0.000  3.938  0.068 
 C7 #14     O1 #2       3.531   -0.050    0.171   -0.221  -13.145  3.795  0.069 
 C7 #14     N1 #3       3.851   -0.067    0.108   -0.174  -13.928  3.984  0.070 
 C7 #14     N3 #5       3.115    0.364    0.928   -0.564  -15.973  3.867  0.069 
 C7 #14     N4 #6       3.686   -0.058    0.149   -0.207   16.508  3.914  0.070 
 C7 #14     N5 #7       4.472   -0.046    0.012   -0.058   -7.336  3.914  0.070 
 C7 #14     C1 #8       3.716   -0.057    0.141   -0.198    4.821  3.938  0.068 
 C7 #14     C4 #11      4.506   -0.044    0.012   -0.056    0.000  3.938  0.068 
 C7 #14     C5 #12      3.100    0.527    1.167   -0.640    0.000  3.938  0.068 
 C8 #15     O1 #2       2.996    0.513    1.153   -0.640  -15.455  3.795  0.069 
 C8 #15     N2 #4       3.751   -0.058    0.149   -0.207  -14.292  3.984  0.070 
 C8 #15     C2 #9       3.161    0.379    0.943   -0.564    0.000  3.938  0.068 
 C8 #15     C3 #10      4.517   -0.044    0.011   -0.055    0.000  3.938  0.068 
 C8 #15     C6 #13      3.709   -0.056    0.144   -0.200    4.830  3.938  0.068 
 C9 #16     N5 #7       3.354    0.084    0.465   -0.382   -6.659  3.914  0.070 
 C9 #16     C1 #8       3.839   -0.066    0.094   -0.160    4.254  3.938  0.068 
 C9 #16     C6 #13      3.549   -0.019    0.248   -0.267    4.596  3.938  0.068 
 C9 #16     C7 #14      3.249    0.223    0.696   -0.473    5.014  3.938  0.068 
 C9 #16     C8 #15      3.781   -0.063    0.113   -0.177    4.318  3.938  0.068 
 C10 #17    O1 #2       3.357    0.009    0.316   -0.307    0.000  3.795  0.069 
 C10 #17    N1 #3       3.300    0.212    0.687   -0.475    0.000  3.984  0.070 
 C10 #17    N2 #4       4.213   -0.063    0.034   -0.097    0.000  3.984  0.070 
 C10 #17    N4 #6       2.946    1.039    1.919   -0.880    0.000  3.914  0.070 
 C10 #17    N5 #7       3.709   -0.061    0.138   -0.199    0.000  3.914  0.070 
 C10 #17    C8 #15      3.788   -0.064    0.111   -0.175    0.000  3.938  0.068 
 C11 #18    P1 #1       4.201   -0.105    0.041   -0.146    0.000  3.842  0.131 
 C11 #18    N3 #5       3.007    0.649    1.357   -0.708    0.000  3.867  0.069 
 C11 #18    N4 #6       3.559   -0.030    0.229   -0.260    0.000  3.914  0.070 
 C11 #18    N5 #7       4.320   -0.054    0.019   -0.073    0.000  3.914  0.070 
 H1 #19     P1 #1       2.924    0.102    0.457   -0.355    0.000  3.449  0.061 
 H1 #19     O1 #2       3.545   -0.031    0.018   -0.049    0.000  3.368  0.034 
 H1 #19     N2 #4       2.655    0.669    1.116   -0.447    0.000  3.667  0.028 
 H1 #19     C3 #10      2.730    0.376    0.713   -0.337    0.000  3.599  0.028 
 H1 #19     C4 #11      3.247   -0.008    0.101   -0.110    0.000  3.599  0.028 
 H1 #19     C5 #12      2.706    0.423    0.779   -0.356    0.000  3.599  0.028 
 H1 #19     C8 #15      2.584    0.747    1.224   -0.478    0.000  3.599  0.028 
 H2 #20     N1 #3       2.801    0.338    0.655   -0.318    0.000  3.667  0.028 
 H2 #20     C4 #11      2.860    0.186    0.436   -0.249    0.000  3.599  0.028 
 H2 #20     C5 #12      3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H2 #20     C6 #13      2.774    0.301    0.604   -0.304    0.000  3.599  0.028 
 H2 #20     C8 #15      3.572   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H2 #20     H1 #19      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H3 #21     N1 #3       2.859    0.251    0.529   -0.279    0.000  3.667  0.028 
 H3 #21     C4 #11      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H3 #21     C6 #13      3.483   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H3 #21     C8 #15      2.936    0.117    0.327   -0.211    0.000  3.599  0.028 
 H3 #21     H1 #19      2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H4 #22     C1 #8       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H4 #22     C5 #12      3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H4 #22     H2 #20      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H4 #22     H3 #21      2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H5 #23     C1 #8       2.796    0.267    0.556   -0.289    0.000  3.599  0.028 
 H5 #23     C5 #12      2.870    0.176    0.420   -0.244    0.000  3.599  0.028 
 H5 #23     C6 #13      3.410   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H5 #23     H1 #19      2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 H5 #23     H2 #20      3.060   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #23     H3 #21      2.436    0.080    0.236   -0.156    0.000  2.970  0.022 
 H6 #24     C1 #8       3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H6 #24     C2 #9       2.868    0.178    0.422   -0.245    0.000  3.599  0.028 
 H6 #24     C6 #13      2.797    0.266    0.553   -0.288    0.000  3.599  0.028 
 H6 #24     H2 #20      2.744   -0.014    0.058   -0.072    0.000  2.970  0.022 
 H6 #24     H4 #22      2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 H6 #24     H5 #23      3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #25     C2 #9       3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #25     C6 #13      3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H7 #25     H4 #22      2.517    0.037    0.163   -0.127    0.000  2.970  0.022 
 H7 #25     H5 #23      2.432    0.083    0.242   -0.158    0.000  2.970  0.022 
 H8 #26     N2 #4       2.886    0.217    0.479   -0.262    0.000  3.667  0.028 
 H8 #26     C1 #8       3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H8 #26     C3 #10      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H8 #26     C7 #14      2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H8 #26     H6 #24      2.433    0.082    0.240   -0.157    0.000  2.970  0.022 
 H8 #26     H7 #25      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H9 #27     N2 #4       2.813    0.318    0.627   -0.309    0.000  3.667  0.028 
 H9 #27     C1 #8       2.774    0.300    0.603   -0.304    0.000  3.599  0.028 
 H9 #27     C2 #9       3.399   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H9 #27     C3 #10      2.863    0.184    0.432   -0.248    0.000  3.599  0.028 
 H9 #27     C7 #14      3.429   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H9 #27     H1 #19      2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H9 #27     H5 #23      2.747   -0.014    0.057   -0.072    0.000  2.970  0.022 
 H9 #27     H6 #24      3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H9 #27     H7 #25      2.456    0.068    0.216   -0.148    0.000  2.970  0.022 
 H10 #28    P1 #1       2.881    0.151    0.542   -0.391    0.000  3.449  0.061 
 H10 #28    N1 #3       2.688    0.578    0.992   -0.414    0.000  3.667  0.028 
 H10 #28    C2 #9       2.719    0.397    0.742   -0.345    0.000  3.599  0.028 
 H10 #28    C3 #10      3.257   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H10 #28    C4 #11      2.733    0.370    0.703   -0.334    0.000  3.599  0.028 
 H10 #28    C7 #14      2.706    0.424    0.780   -0.356    0.000  3.599  0.028 
 H10 #28    C9 #16      3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H10 #28    H1 #19      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H10 #28    H2 #20      2.518    0.036    0.163   -0.126    0.000  2.970  0.022 
 H10 #28    H6 #24      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H10 #28    H8 #26      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H10 #28    H9 #27      3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #29    P1 #1       3.639   -0.055    0.030   -0.085    0.000  3.449  0.061 
 H11 #29    C5 #12      2.805    0.254    0.537   -0.283    0.000  3.599  0.028 
 H11 #29    C6 #13      2.740    0.358    0.686   -0.329    0.000  3.599  0.028 
 H11 #29    H8 #26      2.306    0.207    0.429   -0.222    0.000  2.970  0.022 
 H11 #29    H9 #27      3.015   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H11 #29    H10 #28     3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H12 #30    P1 #1       2.899    0.129    0.504   -0.375    0.000  3.449  0.061 
 H12 #30    O1 #2       3.283   -0.034    0.048   -0.081    0.000  3.368  0.034 
 H12 #30    N3 #5       2.826    0.149    0.394   -0.245    0.000  3.489  0.031 
 H12 #30    N4 #6       3.058    0.034    0.195   -0.161    0.000  3.563  0.030 
 H12 #30    N5 #7       3.664   -0.029    0.021   -0.049    0.000  3.563  0.030 
 H12 #30    C6 #13      3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H12 #30    C9 #16      3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H13 #31    P1 #1       3.088   -0.009    0.240   -0.249    0.000  3.449  0.061 
 H13 #31    N3 #5       2.811    0.163    0.417   -0.254    0.000  3.489  0.031 
 H13 #31    N4 #6       3.671   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H13 #31    C5 #12      3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H13 #31    C6 #13      2.745    0.349    0.674   -0.325    0.000  3.599  0.028 
 H13 #31    C9 #16      3.013    0.066    0.244   -0.178    0.000  3.599  0.028 
 H13 #31    H8 #26      3.139   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H13 #31    H10 #28     2.542    0.027    0.145   -0.119    0.000  2.970  0.022 
 H14 #32    P1 #1       2.968    0.062    0.385   -0.322    0.000  3.449  0.061 
 H14 #32    O1 #2       2.871    0.049    0.243   -0.195    0.000  3.368  0.034 
 H14 #32    N2 #4       3.875   -0.025    0.014   -0.039    0.000  3.667  0.028 
 H14 #32    C1 #8       2.706    0.422    0.778   -0.356    0.000  3.599  0.028 
 H14 #32    C2 #9       3.593   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H14 #32    H1 #19      2.392    0.114    0.290   -0.176    0.000  2.970  0.022 
 H15 #33    P1 #1       3.623   -0.056    0.032   -0.088    0.000  3.449  0.061 
 H15 #33    C1 #8       2.718    0.398    0.743   -0.346    0.000  3.599  0.028 
 H15 #33    C2 #9       2.884    0.162    0.398   -0.236    0.000  3.599  0.028 
 H15 #33    H1 #19      2.936   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H15 #33    H3 #21      2.329    0.178    0.387   -0.209    0.000  2.970  0.022 
 H16 #34    P1 #1       2.871    0.164    0.564   -0.400    0.000  3.449  0.061 
 H16 #34    O1 #2       2.948    0.015    0.179   -0.164    0.000  3.368  0.034 
 H16 #34    C1 #8       3.379   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H16 #34    C9 #16      3.596   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H16 #34    C10 #17     3.205   -0.001    0.119   -0.119    0.000  3.599  0.028 
 H17 #35    O1 #2       3.653   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H17 #35    N1 #3       2.932    0.167    0.404   -0.237    0.000  3.667  0.028 
 H17 #35    N2 #4       2.943    0.156    0.387   -0.231    0.000  3.667  0.028 
 H17 #35    N4 #6       3.213   -0.009    0.108   -0.117    0.000  3.563  0.030 
 H17 #35    C1 #8       3.714   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H17 #35    C6 #13      3.235   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H17 #35    C7 #14      3.237   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H17 #35    C11 #18     2.757    0.328    0.643   -0.316    0.000  3.599  0.028 
 H17 #35    H10 #28     2.664   -0.004    0.083   -0.088    0.000  2.970  0.022 
 H17 #35    H13 #31     2.723   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H18 #36    P1 #1       3.036    0.016    0.294   -0.278    0.000  3.449  0.061 
 H18 #36    O1 #2       3.047   -0.012    0.120   -0.132    0.000  3.368  0.034 
 H18 #36    N1 #3       3.698   -0.028    0.025   -0.053    0.000  3.667  0.028 
 H18 #36    N3 #5       2.769    0.212    0.491   -0.279    0.000  3.489  0.031 
 H18 #36    N4 #6       2.735    0.337    0.667   -0.330    0.000  3.563  0.030 
 H18 #36    N5 #7       3.183   -0.003    0.121   -0.124    0.000  3.563  0.030 
 H18 #36    C8 #15      3.891   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H18 #36    H16 #34     3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H18 #36    H17 #35     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H19 #37    P1 #1       2.965    0.064    0.389   -0.324    0.000  3.449  0.061 
 H19 #37    O1 #2       3.616   -0.030    0.014   -0.043    0.000  3.368  0.034 
 H19 #37    N1 #3       2.845    0.269    0.556   -0.287    0.000  3.667  0.028 
 H19 #37    N3 #5       3.426   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H19 #37    C8 #15      3.124    0.020    0.161   -0.141    0.000  3.599  0.028 
 H19 #37    H16 #34     2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H19 #37    H17 #35     2.491    0.048    0.184   -0.135    0.000  2.970  0.022 
 H20 #38    N3 #5       3.353   -0.029    0.052   -0.081    0.000  3.489  0.031 
 H20 #38    C9 #16      2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H20 #38    H17 #35     2.549    0.024    0.141   -0.117    0.000  2.970  0.022 
 H20 #38    H18 #36     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H20 #38    H19 #37     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H21 #39    C9 #16      3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H21 #39    H18 #36     2.485    0.051    0.189   -0.137    0.000  2.970  0.022 
 H21 #39    H19 #37     2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H22 #40    N3 #5       2.729    0.267    0.574   -0.307    0.000  3.489  0.031 
 H22 #40    N4 #6       3.121    0.012    0.153   -0.141    0.000  3.563  0.030 
 H22 #40    N5 #7       3.800   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H22 #40    C9 #16      2.847    0.201    0.457   -0.257    0.000  3.599  0.028 
 H22 #40    H18 #36     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 H22 #40    H19 #37     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEFRAN

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        16    N1 #3         9    N2 #4         9
 N3 #5         9    N4 #6        10    N5 #7        40    N6 #8        40
 C1 #9         3    C2 #10        3    C3 #11        3    C4 #12        3
 C5 #13        1    C6 #14        1    C7 #15        1    C8 #16        1
 C9 #17        1    C10 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 H15 #33       5    H16 #34       5    H17 #35       5    H18 #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S=C    N1 #3       N=C    N2 #4       N=C 
 N3 #5       N=C    N4 #6       NC=S   N5 #7       NC=N   N6 #8       NC=N
 C1 #9       C=N    C2 #10      C=N    C3 #11      C=N    C4 #12      C=SN
 C5 #13      CR     C6 #14      CR     C7 #15      CR     C8 #16      CR  
 C9 #17      CR     C10 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 H15 #33     HC     H16 #34     HC     H17 #35     HC     H18 #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.282    S2 #2     -0.380    N1 #3     -0.661    N2 #4     -0.661
 N3 #5     -0.661    N4 #6     -0.660    N5 #7     -0.788    N6 #8     -0.788
 C1 #9      0.641    C2 #10     0.641    C3 #11     0.872    C4 #12     0.651
 C5 #13     0.300    C6 #14     0.300    C7 #15     0.369    C8 #16     0.369
 C9 #17     0.369    C10 #18    0.369    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    N5 #7      0.000    N6 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -210.24982
 
 Bond Stretching          2.14278
 Angle Bending            9.63205
 Out-of-Plane Bending    -0.24067
 Stretch-Bend             0.27332
 Bond Torsion
     Rotatable Bonds      6.39858
     Ring Bonds           4.65521
     Total Torsion       11.05379
 Nonbonded
     vdW Repulsion       88.64196
     vdW Attraction     -45.51869
     Net vdW             43.12327
 Electrostatic         -276.23436
 
     RMS gradient =  2.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #9         15    3     0      1.757    1.748    0.009     0.022     3.536
 S1 #1      C2 #10        15    3     0      1.757    1.748    0.009     0.018     3.536
 S2 #2      C4 #12        16    3     0      1.698    1.665    0.033     0.345     4.735
 N1 #3      C1 #9          9    3     0      1.294    1.290    0.004     0.010    10.077
 N1 #3      C3 #11         9    3     1      1.357    1.364   -0.007     0.022     6.273
 N2 #4      C2 #10         9    3     0      1.294    1.290    0.004     0.012    10.077
 N2 #4      C3 #11         9    3     1      1.358    1.364   -0.006     0.015     6.273
 N3 #5      C3 #11         9    3     0      1.292    1.290    0.002     0.003    10.077
 N3 #5      C4 #12         9    3     1      1.370    1.364    0.006     0.018     6.273
 N4 #6      C4 #12        10    3     0      1.407    1.369    0.038     0.569     5.829
 N4 #6      C5 #13        10    1     0      1.459    1.436    0.023     0.170     4.664
 N4 #6      C6 #14        10    1     0      1.458    1.436    0.022     0.152     4.664
 N5 #7      C1 #9         40    3     0      1.395    1.370    0.025     0.269     6.110
 N5 #7      C7 #15        40    1     0      1.463    1.446    0.017     0.102     4.922
 N5 #7      C8 #16        40    1     0      1.459    1.446    0.013     0.059     4.922
 N6 #8      C2 #10        40    3     0      1.393    1.370    0.023     0.218     6.110
 N6 #8      C9 #17        40    1     0      1.460    1.446    0.014     0.072     4.922
 N6 #8      C10 #18       40    1     0      1.457    1.446    0.011     0.042     4.922
 C5 #13     H1 #19         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C5 #13     H2 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #13     H3 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H4 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #14     H5 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #14     H6 #24         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #15     H7 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #15     H8 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #15     H9 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #16     H10 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     H11 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #16     H12 #30        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #17     H13 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #17     H14 #32        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #17     H15 #33        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #18    H16 #34        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #18    H17 #35        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #18    H18 #36        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.1428


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     3   15    3    0      97.004     95.424      1.580      0.076      1.402
 C1   N1 #3      C3     3    9    3    1     117.400    111.488      5.912      0.884      1.204
 C2   N2 #4      C3     3    9    3    1     117.319    111.488      5.831      0.861      1.204
 C3   N3 #5      C4     3    9    3    1     117.866    111.488      6.378      1.026      1.204
 C4   N4 #6      C5     3   10    1    0     122.619    119.600      3.019      0.161      0.821
 C4   N4 #6      C6     3   10    1    0     120.235    119.600      0.635      0.007      0.821
 C5   N4 #6      C6     1   10    1    0     114.938    117.909     -2.971      0.221      1.117
 C1   N5 #7      C7     3   40    1    0     118.064    118.319     -0.255      0.001      1.007
 C1   N5 #7      C8     3   40    1    0     122.837    118.319      4.518      0.436      1.007
 C7   N5 #7      C8     1   40    1    0     114.606    113.703      0.903      0.019      1.064
 C2   N6 #8      C9     3   40    1    0     118.847    118.319      0.528      0.006      1.007
 C2   N6 #8      C10    3   40    1    0     123.405    118.319      5.086      0.551      1.007
 C9   N6 #8      C10    1   40    1    0     115.450    113.703      1.747      0.070      1.064
 S1   C1 #9      N1    15    3    9    0     121.326    119.679      1.647      0.061      1.036
 S1   C1 #9      N5    15    3   40    0     117.667    117.388      0.279      0.002      1.066
 N1   C1 #9      N5     9    3   40    0     121.005    128.078     -7.073      0.971      0.844
 S1   C2 #10     N2    15    3    9    0     121.380    119.679      1.701      0.065      1.036
 S1   C2 #10     N6    15    3   40    0     117.680    117.388      0.292      0.002      1.066
 N2   C2 #10     N6     9    3   40    0     120.914    128.078     -7.164      0.997      0.844
 N1   C3 #11     N2     9    3    9    2     122.643    124.131     -1.488      0.050      1.021
 N1   C3 #11     N3     9    3    9    1     115.467    120.094     -4.627      0.542      1.119
 N2   C3 #11     N3     9    3    9    1     121.758    120.094      1.664      0.067      1.119
 S2   C4 #12     N3    16    3    9    1     120.859    127.665     -6.806      0.996      0.936
 S2   C4 #12     N4    16    3   10    0     123.559    123.150      0.409      0.004      1.005
 N3   C4 #12     N4     9    3   10    1     115.428    116.608     -1.180      0.036      1.154
 N4   C5 #13     H1    10    1    5    0     112.699    107.646      5.053      0.400      0.740
 N4   C5 #13     H2    10    1    5    0     108.398    107.646      0.752      0.009      0.740
 N4   C5 #13     H3    10    1    5    0     109.413    107.646      1.767      0.050      0.740
 H1   C5 #13     H2     5    1    5    0     109.120    108.836      0.284      0.001      0.516
 H1   C5 #13     H3     5    1    5    0     107.713    108.836     -1.123      0.014      0.516
 H2   C5 #13     H3     5    1    5    0     109.462    108.836      0.626      0.004      0.516
 N4   C6 #14     H4    10    1    5    0     112.025    107.646      4.379      0.302      0.740
 N4   C6 #14     H5    10    1    5    0     108.614    107.646      0.968      0.015      0.740
 N4   C6 #14     H6    10    1    5    0     109.500    107.646      1.854      0.055      0.740
 H4   C6 #14     H5     5    1    5    0     109.307    108.836      0.471      0.003      0.516
 H4   C6 #14     H6     5    1    5    0     107.804    108.836     -1.032      0.012      0.516
 H5   C6 #14     H6     5    1    5    0     109.566    108.836      0.730      0.006      0.516
 N5   C7 #15     H7    40    1    5    0     111.336    109.870      1.466      0.034      0.719
 N5   C7 #15     H8    40    1    5    0     110.347    109.870      0.477      0.004      0.719
 N5   C7 #15     H9    40    1    5    0     111.227    109.870      1.357      0.029      0.719
 H7   C7 #15     H8     5    1    5    0     108.365    108.836     -0.471      0.003      0.516
 H7   C7 #15     H9     5    1    5    0     106.466    108.836     -2.370      0.065      0.516
 H8   C7 #15     H9     5    1    5    0     108.969    108.836      0.133      0.000      0.516
 N5   C8 #16     H10   40    1    5    0     111.221    109.870      1.351      0.029      0.719
 N5   C8 #16     H11   40    1    5    0     111.624    109.870      1.754      0.048      0.719
 N5   C8 #16     H12   40    1    5    0     110.594    109.870      0.724      0.008      0.719
 H10  C8 #16     H11    5    1    5    0     106.191    108.836     -2.645      0.081      0.516
 H10  C8 #16     H12    5    1    5    0     109.408    108.836      0.572      0.004      0.516
 H11  C8 #16     H12    5    1    5    0     107.638    108.836     -1.198      0.016      0.516
 N6   C9 #17     H13   40    1    5    0     110.225    109.870      0.355      0.002      0.719
 N6   C9 #17     H14   40    1    5    0     111.525    109.870      1.655      0.043      0.719
 N6   C9 #17     H15   40    1    5    0     111.304    109.870      1.434      0.032      0.719
 H13  C9 #17     H14    5    1    5    0     108.340    108.836     -0.496      0.003      0.516
 H13  C9 #17     H15    5    1    5    0     108.858    108.836      0.022      0.000      0.516
 H14  C9 #17     H15    5    1    5    0     106.454    108.836     -2.382      0.065      0.516
 N6   C10 #18    H16   40    1    5    0     110.567    109.870      0.697      0.008      0.719
 N6   C10 #18    H17   40    1    5    0     111.026    109.870      1.156      0.021      0.719
 N6   C10 #18    H18   40    1    5    0     111.915    109.870      2.045      0.065      0.719
 H16  C10 #18    H17    5    1    5    0     109.353    108.836      0.517      0.003      0.516
 H16  C10 #18    H18    5    1    5    0     107.354    108.836     -1.482      0.025      0.516
 H17  C10 #18    H18    5    1    5    0     106.465    108.836     -2.371      0.065      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.6320


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     3   15    3    0      97.004      1.580      0.009      0.011      0.300
 C2   S1 #1      C1     3   15    3    0      97.004      1.580      0.009      0.010      0.300
 C1   N1 #3      C3     3    9    3    1     117.400      5.912      0.004      0.016      0.300
 C3   N1 #3      C1     3    9    3    1     117.400      5.912     -0.007     -0.031      0.300
 C2   N2 #4      C3     3    9    3    1     117.319      5.831      0.004      0.018      0.300
 C3   N2 #4      C2     3    9    3    1     117.319      5.831     -0.006     -0.025      0.300
 C3   N3 #5      C4     3    9    3    1     117.866      6.378      0.002      0.009      0.300
 C4   N3 #5      C3     3    9    3    1     117.866      6.378      0.006      0.031      0.300
 C4   N4 #6      C5     3   10    1    0     122.619      3.019      0.038      0.099      0.340
 C5   N4 #6      C4     1   10    3    0     122.619      3.019      0.023     -0.004     -0.021
 C4   N4 #6      C6     3   10    1    0     120.235      0.635      0.038      0.021      0.340
 C6   N4 #6      C4     1   10    3    0     120.235      0.635      0.022     -0.001     -0.021
 C5   N4 #6      C6     1   10    1    0     114.938     -2.971      0.023     -0.011      0.063
 C6   N4 #6      C5     1   10    1    0     114.938     -2.971      0.022     -0.010      0.063
 C1   N5 #7      C7     3   40    1    0     118.064     -0.255      0.025     -0.005      0.300
 C7   N5 #7      C1     1   40    3    0     118.064     -0.255      0.017     -0.003      0.300
 C1   N5 #7      C8     3   40    1    0     122.837      4.518      0.025      0.086      0.300
 C8   N5 #7      C1     1   40    3    0     122.837      4.518      0.013      0.045      0.300
 C7   N5 #7      C8     1   40    1    0     114.606      0.903      0.017      0.012      0.300
 C8   N5 #7      C7     1   40    1    0     114.606      0.903      0.013      0.009      0.300
 C2   N6 #8      C9     3   40    1    0     118.847      0.528      0.023      0.009      0.300
 C9   N6 #8      C2     1   40    3    0     118.847      0.528      0.014      0.006      0.300
 C2   N6 #8      C10    3   40    1    0     123.405      5.086      0.023      0.087      0.300
 C10  N6 #8      C2     1   40    3    0     123.405      5.086      0.011      0.042      0.300
 C9   N6 #8      C10    1   40    1    0     115.450      1.747      0.014      0.019      0.300
 C10  N6 #8      C9     1   40    1    0     115.450      1.747      0.011      0.015      0.300
 S1   C1 #9      N1    15    3    9    0     121.326      1.647      0.009      0.019      0.500
 N1   C1 #9      S1     9    3   15    0     121.326      1.647      0.004      0.005      0.300
 S1   C1 #9      N5    15    3   40    0     117.667      0.279      0.009      0.003      0.500
 N5   C1 #9      S1    40    3   15    0     117.667      0.279      0.025      0.005      0.300
 N1   C1 #9      N5     9    3   40    0     121.005     -7.073      0.004     -0.045      0.680
 N5   C1 #9      N1    40    3    9    0     121.005     -7.073      0.025     -0.117      0.260
 S1   C2 #10     N2    15    3    9    0     121.380      1.701      0.009      0.018      0.500
 N2   C2 #10     S1     9    3   15    0     121.380      1.701      0.004      0.005      0.300
 S1   C2 #10     N6    15    3   40    0     117.680      0.292      0.009      0.003      0.500
 N6   C2 #10     S1    40    3   15    0     117.680      0.292      0.023      0.005      0.300
 N2   C2 #10     N6     9    3   40    0     120.914     -7.164      0.004     -0.050      0.680
 N6   C2 #10     N2    40    3    9    0     120.914     -7.164      0.023     -0.107      0.260
 N1   C3 #11     N2     9    3    9    3     122.643     -1.488     -0.007      0.008      0.300
 N2   C3 #11     N1     9    3    9    3     122.643     -1.488     -0.006      0.006      0.300
 N1   C3 #11     N3     9    3    9    1     115.467     -4.627     -0.007      0.024      0.300
 N3   C3 #11     N1     9    3    9    1     115.467     -4.627      0.002     -0.007      0.300
 N2   C3 #11     N3     9    3    9    1     121.758      1.664     -0.006     -0.007      0.300
 N3   C3 #11     N2     9    3    9    1     121.758      1.664      0.002      0.002      0.300
 S2   C4 #12     N3    16    3    9    1     120.859     -6.806      0.033     -0.281      0.500
 N3   C4 #12     S2     9    3   16    1     120.859     -6.806      0.006     -0.033      0.300
 S2   C4 #12     N4    16    3   10    0     123.559      0.409      0.033      0.017      0.500
 N4   C4 #12     S2    10    3   16    0     123.559      0.409      0.038      0.012      0.300
 N3   C4 #12     N4     9    3   10    1     115.428     -1.180      0.006     -0.006      0.300
 N4   C4 #12     N3    10    3    9    1     115.428     -1.180      0.038     -0.034      0.300
 N4   C5 #13     H1    10    1    5    0     112.699      5.053      0.023      0.076      0.261
 H1   C5 #13     N4     5    1   10    0     112.699      5.053     -0.002     -0.001      0.043
 N4   C5 #13     H2    10    1    5    0     108.398      0.752      0.023      0.011      0.261
 H2   C5 #13     N4     5    1   10    0     108.398      0.752      0.001      0.000      0.043
 N4   C5 #13     H3    10    1    5    0     109.413      1.767      0.023      0.027      0.261
 H3   C5 #13     N4     5    1   10    0     109.413      1.767      0.001      0.000      0.043
 H1   C5 #13     H2     5    1    5    0     109.120      0.284     -0.002      0.000      0.115
 H2   C5 #13     H1     5    1    5    0     109.120      0.284      0.001      0.000      0.115
 H1   C5 #13     H3     5    1    5    0     107.713     -1.123     -0.002      0.001      0.115
 H3   C5 #13     H1     5    1    5    0     107.713     -1.123      0.001      0.000      0.115
 H2   C5 #13     H3     5    1    5    0     109.462      0.626      0.001      0.000      0.115
 H3   C5 #13     H2     5    1    5    0     109.462      0.626      0.001      0.000      0.115
 N4   C6 #14     H4    10    1    5    0     112.025      4.379      0.022      0.062      0.261
 H4   C6 #14     N4     5    1   10    0     112.025      4.379      0.000      0.000      0.043
 N4   C6 #14     H5    10    1    5    0     108.614      0.968      0.022      0.014      0.261
 H5   C6 #14     N4     5    1   10    0     108.614      0.968      0.001      0.000      0.043
 N4   C6 #14     H6    10    1    5    0     109.500      1.854      0.022      0.026      0.261
 H6   C6 #14     N4     5    1   10    0     109.500      1.854      0.001      0.000      0.043
 H4   C6 #14     H5     5    1    5    0     109.307      0.471      0.000      0.000      0.115
 H5   C6 #14     H4     5    1    5    0     109.307      0.471      0.001      0.000      0.115
 H4   C6 #14     H6     5    1    5    0     107.804     -1.032      0.000      0.000      0.115
 H6   C6 #14     H4     5    1    5    0     107.804     -1.032      0.001      0.000      0.115
 H5   C6 #14     H6     5    1    5    0     109.566      0.730      0.001      0.000      0.115
 H6   C6 #14     H5     5    1    5    0     109.566      0.730      0.001      0.000      0.115
 N5   C7 #15     H7    40    1    5    0     111.336      1.466      0.017      0.021      0.335
 H7   C7 #15     N5     5    1   40    0     111.336      1.466      0.002      0.000      0.023
 N5   C7 #15     H8    40    1    5    0     110.347      0.477      0.017      0.007      0.335
 H8   C7 #15     N5     5    1   40    0     110.347      0.477      0.002      0.000      0.023
 N5   C7 #15     H9    40    1    5    0     111.227      1.357      0.017      0.020      0.335
 H9   C7 #15     N5     5    1   40    0     111.227      1.357      0.002      0.000      0.023
 H7   C7 #15     H8     5    1    5    0     108.365     -0.471      0.002      0.000      0.115
 H8   C7 #15     H7     5    1    5    0     108.365     -0.471      0.002      0.000      0.115
 H7   C7 #15     H9     5    1    5    0     106.466     -2.370      0.002     -0.002      0.115
 H9   C7 #15     H7     5    1    5    0     106.466     -2.370      0.002     -0.002      0.115
 H8   C7 #15     H9     5    1    5    0     108.969      0.133      0.002      0.000      0.115
 H9   C7 #15     H8     5    1    5    0     108.969      0.133      0.002      0.000      0.115
 N5   C8 #16     H10   40    1    5    0     111.221      1.351      0.013      0.015      0.335
 H10  C8 #16     N5     5    1   40    0     111.221      1.351      0.002      0.000      0.023
 N5   C8 #16     H11   40    1    5    0     111.624      1.754      0.013      0.019      0.335
 H11  C8 #16     N5     5    1   40    0     111.624      1.754      0.003      0.000      0.023
 N5   C8 #16     H12   40    1    5    0     110.594      0.724      0.013      0.008      0.335
 H12  C8 #16     N5     5    1   40    0     110.594      0.724      0.002      0.000      0.023
 H10  C8 #16     H11    5    1    5    0     106.191     -2.645      0.002     -0.001      0.115
 H11  C8 #16     H10    5    1    5    0     106.191     -2.645      0.003     -0.002      0.115
 H10  C8 #16     H12    5    1    5    0     109.408      0.572      0.002      0.000      0.115
 H12  C8 #16     H10    5    1    5    0     109.408      0.572      0.002      0.000      0.115
 H11  C8 #16     H12    5    1    5    0     107.638     -1.198      0.003     -0.001      0.115
 H12  C8 #16     H11    5    1    5    0     107.638     -1.198      0.002     -0.001      0.115
 N6   C9 #17     H13   40    1    5    0     110.225      0.355      0.014      0.004      0.335
 H13  C9 #17     N6     5    1   40    0     110.225      0.355      0.002      0.000      0.023
 N6   C9 #17     H14   40    1    5    0     111.525      1.655      0.014      0.020      0.335
 H14  C9 #17     N6     5    1   40    0     111.525      1.655      0.002      0.000      0.023
 N6   C9 #17     H15   40    1    5    0     111.304      1.434      0.014      0.017      0.335
 H15  C9 #17     N6     5    1   40    0     111.304      1.434      0.003      0.000      0.023
 H13  C9 #17     H14    5    1    5    0     108.340     -0.496      0.002      0.000      0.115
 H14  C9 #17     H13    5    1    5    0     108.340     -0.496      0.002      0.000      0.115
 H13  C9 #17     H15    5    1    5    0     108.858      0.022      0.002      0.000      0.115
 H15  C9 #17     H13    5    1    5    0     108.858      0.022      0.003      0.000      0.115
 H14  C9 #17     H15    5    1    5    0     106.454     -2.382      0.002     -0.002      0.115
 H15  C9 #17     H14    5    1    5    0     106.454     -2.382      0.003     -0.002      0.115
 N6   C10 #18    H16   40    1    5    0     110.567      0.697      0.011      0.006      0.335
 H16  C10 #18    N6     5    1   40    0     110.567      0.697      0.002      0.000      0.023
 N6   C10 #18    H17   40    1    5    0     111.026      1.156      0.011      0.011      0.335
 H17  C10 #18    N6     5    1   40    0     111.026      1.156      0.002      0.000      0.023
 N6   C10 #18    H18   40    1    5    0     111.915      2.045      0.011      0.019      0.335
 H18  C10 #18    N6     5    1   40    0     111.915      2.045      0.003      0.000      0.023
 H16  C10 #18    H17    5    1    5    0     109.353      0.517      0.002      0.000      0.115
 H17  C10 #18    H16    5    1    5    0     109.353      0.517      0.002      0.000      0.115
 H16  C10 #18    H18    5    1    5    0     107.354     -1.482      0.002     -0.001      0.115
 H18  C10 #18    H16    5    1    5    0     107.354     -1.482      0.003     -0.001      0.115
 H17  C10 #18    H18    5    1    5    0     106.465     -2.371      0.002     -0.001      0.115
 H18  C10 #18    H17    5    1    5    0     106.465     -2.371      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2733


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N4   C5   C6 #14         3 10  1  1       -15.266      -0.102     -0.020
 C4   N4   C6   C5 #13         3 10  1  1        14.874      -0.097     -0.020
 C5   N4   C6   C4 #12         1 10  1  3       -14.157      -0.088     -0.020
 C1   N5   C7   C8 #16         3 40  1  1        20.870      -0.048     -0.005
 C1   N5   C8   C7 #15         3 40  1  1       -21.972      -0.053     -0.005
 C7   N5   C8   C1 #9          1 40  1  3        20.229      -0.045     -0.005
 C2   N6   C9   C10 #18        3 40  1  1        14.964      -0.025     -0.005
 C2   N6   C10  C9 #17         3 40  1  1       -15.719      -0.027     -0.005
 C9   N6   C10  C2 #10         1 40  1  3        14.505      -0.023     -0.005
 S1   C1   N1   N5 #7         15  3  9 40         0.533       0.001      0.130
 S1   C1   N5   N1 #3         15  3 40  9        -0.514       0.001      0.130
 N1   C1   N5   S1 #1          9  3 40 15         0.531       0.001      0.130
 S1   C2   N2   N6 #8         15  3  9 40        -1.640       0.008      0.130
 S1   C2   N6   N2 #4         15  3 40  9         1.581       0.007      0.130
 N2   C2   N6   S1 #1          9  3 40 15        -1.632       0.008      0.130
 N1   C3   N2   N3 #5          9  3  9  9        -3.711       0.039      0.130
 N1   C3   N3   N2 #4          9  3  9  9         3.461       0.034      0.130
 N2   C3   N3   N1 #3          9  3  9  9        -3.675       0.038      0.130
 S2   C4   N3   N4 #6         16  3  9 10        -3.922       0.044      0.130
 S2   C4   N4   N3 #5         16  3 10  9         4.041       0.047      0.130
 N3   C4   N4   S2 #2          9  3 10 16        -3.728       0.040      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2407


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #9      N1 #3      C3       15   3   9   3     0       0.008     0.000   0.000  16.000   0.000
 S1   C1 #9      N5 #7      C7       15   3  40   1     0     173.082     0.057   0.000   3.900   0.000
 S1   C1 #9      N5 #7      C8       15   3  40   1     0      18.169     0.379   0.000   3.900   0.000
 S1   C2 #10     N2 #4      C3       15   3   9   3     0      -0.698     0.002   0.000  16.000   0.000
 S1   C2 #10     N6 #8      C9       15   3  40   1     0     178.271     0.004   0.000   3.900   0.000
 S1   C2 #10     N6 #8      C10      15   3  40   1     0      16.288     0.307   0.000   3.900   0.000
 S2   C4 #12     N3 #5      C3       16   3   9   3     1     -87.797     1.797   0.000   1.800   0.000
 S2   C4 #12     N4 #6      C5       16   3  10   1     0      16.014     0.457   0.000   6.000   0.000
 S2   C4 #12     N4 #6      C6       16   3  10   1     0     178.270     0.005   0.000   6.000   0.000
 N1   C1 #9      S1 #1      C2        9   3  15   3     0     -30.590     0.369   0.000   1.423   0.000
 N1   C1 #9      N5 #7      C7        9   3  40   1     0      -6.319     0.047   0.000   3.900   0.000
 N1   C1 #9      N5 #7      C8        9   3  40   1     0    -161.231     0.404   0.000   3.900   0.000
 N1   C3 #11     N2 #4      C2        9   3   9   3     1     -43.779     0.862   0.000   1.800   0.000
 N1   C3 #11     N3 #5      C4        9   3   9   3     0    -179.703     0.000   0.000  16.000   0.000
 N2   C2 #10     S1 #1      C1        9   3  15   3     0      30.951     0.376   0.000   1.423   0.000
 N2   C2 #10     N6 #8      C9        9   3  40   1     0      -3.572     0.015   0.000   3.900   0.000
 N2   C2 #10     N6 #8      C10       9   3  40   1     0    -165.555     0.243   0.000   3.900   0.000
 N2   C3 #11     N1 #3      C1        9   3   9   3     1      44.173     0.874   0.000   1.800   0.000
 N2   C3 #11     N3 #5      C4        9   3   9   3     0      -3.774     0.069   0.000  16.000   0.000
 N3   C3 #11     N1 #3      C1        9   3   9   3     1    -139.938     0.746   0.000   1.800   0.000
 N3   C3 #11     N2 #4      C2        9   3   9   3     1     140.587     0.726   0.000   1.800   0.000
 N3   C4 #12     N4 #6      C5        9   3  10   1     2    -168.461     0.240   0.000   6.000   0.000
 N3   C4 #12     N4 #6      C6        9   3  10   1     2      -6.205     0.070   0.000   6.000   0.000
 N4   C4 #12     N3 #5      C3       10   3   9   3     1      96.547     1.777   0.000   1.800   0.000
 N5   C1 #9      S1 #1      C2       40   3  15   3     0     150.012     0.355   0.000   1.423   0.000
 N5   C1 #9      N1 #3      C3       40   3   9   3     0     179.386     0.002   0.000  16.000   0.000
 N6   C2 #10     S1 #1      C1       40   3  15   3     0    -150.901     0.337   0.000   1.423   0.000
 N6   C2 #10     N2 #4      C3       40   3   9   3     0    -178.786     0.007   0.000  16.000   0.000
 C1   N5 #7      C7 #15     H7        3  40   1   5     0     166.279     0.031   0.000   0.000   0.250
 C1   N5 #7      C7 #15     H8        3  40   1   5     0     -73.348     0.029   0.000   0.000   0.250
 C1   N5 #7      C7 #15     H9        3  40   1   5     0      47.714     0.025   0.000   0.000   0.250
 C1   N5 #7      C8 #16     H10       3  40   1   5     0     -60.502     0.000   0.000   0.000   0.250
 C1   N5 #7      C8 #16     H11       3  40   1   5     0    -178.907     0.000   0.000   0.000   0.250
 C1   N5 #7      C8 #16     H12       3  40   1   5     0      61.281     0.000   0.000   0.000   0.250
 C2   N6 #8      C9 #17     H13       3  40   1   5     0     -75.777     0.040   0.000   0.000   0.250
 C2   N6 #8      C9 #17     H14       3  40   1   5     0     163.839     0.042   0.000   0.000   0.250
 C2   N6 #8      C9 #17     H15       3  40   1   5     0      45.113     0.036   0.000   0.000   0.250
 C2   N6 #8      C10 #18    H16       3  40   1   5     0      59.198     0.000   0.000   0.000   0.250
 C2   N6 #8      C10 #18    H17       3  40   1   5     0     -62.364     0.001   0.000   0.000   0.250
 C2   N6 #8      C10 #18    H18       3  40   1   5     0     178.824     0.000   0.000   0.000   0.250
 C4   N4 #6      C5 #13     H1        3  10   1   5     0     -33.059    -1.515  -2.099   1.363   0.021
 C4   N4 #6      C5 #13     H2        3  10   1   5     0      87.825     0.281  -2.099   1.363   0.021
 C4   N4 #6      C5 #13     H3        3  10   1   5     0    -152.866     0.177  -2.099   1.363   0.021
 C4   N4 #6      C6 #14     H4        3  10   1   5     0      32.463    -1.533  -2.099   1.363   0.021
 C4   N4 #6      C6 #14     H5        3  10   1   5     0     -88.374     0.292  -2.099   1.363   0.021
 C4   N4 #6      C6 #14     H6        3  10   1   5     0     152.012     0.187  -2.099   1.363   0.021
 C5   N4 #6      C6 #14     H4        1  10   1   5     0    -163.982     0.129   0.000   0.000   0.779
 C5   N4 #6      C6 #14     H5        1  10   1   5     0      75.181     0.117   0.000   0.000   0.779
 C5   N4 #6      C6 #14     H6        1  10   1   5     0     -44.433     0.122   0.000   0.000   0.779
 C6   N4 #6      C5 #13     H1        1  10   1   5     0     163.822     0.132   0.000   0.000   0.779
 C6   N4 #6      C5 #13     H2        1  10   1   5     0     -75.294     0.118   0.000   0.000   0.779
 C6   N4 #6      C5 #13     H3        1  10   1   5     0      44.014     0.129   0.000   0.000   0.779
 C7   N5 #7      C8 #16     H10       1  40   1   5     0     143.799     0.165   0.000   0.000   0.250
 C7   N5 #7      C8 #16     H11       1  40   1   5     0      25.393     0.155   0.000   0.000   0.250
 C7   N5 #7      C8 #16     H12       1  40   1   5     0     -94.418     0.154   0.000   0.000   0.250
 C8   N5 #7      C7 #15     H7        1  40   1   5     0     -36.789     0.081   0.000   0.000   0.250
 C8   N5 #7      C7 #15     H8        1  40   1   5     0      83.583     0.084   0.000   0.000   0.250
 C8   N5 #7      C7 #15     H9        1  40   1   5     0    -155.355     0.090   0.000   0.000   0.250
 C9   N6 #8      C10 #18    H16       1  40   1   5     0    -103.343     0.205   0.000   0.000   0.250
 C9   N6 #8      C10 #18    H17       1  40   1   5     0     135.096     0.213   0.000   0.000   0.250
 C9   N6 #8      C10 #18    H18       1  40   1   5     0      16.284     0.207   0.000   0.000   0.250
 C10  N6 #8      C9 #17     H13       1  40   1   5     0      87.607     0.109   0.000   0.000   0.250
 C10  N6 #8      C9 #17     H14       1  40   1   5     0     -32.777     0.107   0.000   0.000   0.250
 C10  N6 #8      C9 #17     H15       1  40   1   5     0    -151.503     0.115   0.000   0.000   0.250

   TOTAL TORSION STRAIN ENERGY =    11.0538


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -226.713    43.123    88.642   -45.519  -276.234     6.399

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       5.027   -0.197    0.067   -0.265    7.009  4.529  0.263 
 N1 #3      S2 #2       4.566   -0.103    0.057   -0.160   18.070  4.330  0.114 
 N2 #4      S2 #2       3.480    0.622    1.560   -0.938   23.630  4.330  0.114 
 N3 #5      S1 #1       3.958   -0.117    0.214   -0.331   15.445  4.127  0.126 
 N4 #6      N1 #3       4.309   -0.052    0.016   -0.068   33.242  3.841  0.072 
 N4 #6      N2 #4       3.322    0.060    0.430   -0.370   42.977  3.841  0.072 
 N5 #7      N2 #4       4.178   -0.059    0.024   -0.083   40.921  3.841  0.072 
 N6 #8      S2 #2       4.930   -0.082    0.024   -0.106   19.972  4.358  0.119 
 N6 #8      N1 #3       4.175   -0.059    0.024   -0.083   40.947  3.841  0.072 
 C1 #9      S2 #2       5.239   -0.063    0.012   -0.075  -15.293  4.387  0.120 
 C1 #9      N2 #4       2.820    1.652    2.760   -1.108  -36.769  3.892  0.069 
 C1 #9      N3 #5       3.320    0.097    0.485   -0.388  -31.316  3.892  0.069 
 C1 #9      N6 #8       3.896   -0.070    0.080   -0.150  -31.891  3.938  0.070 
 C2 #10     S2 #2       4.223   -0.113    0.195   -0.308  -18.931  4.387  0.120 
 C2 #10     N1 #3       2.817    1.673    2.789   -1.116  -36.808  3.892  0.069 
 C2 #10     N3 #5       3.378    0.049    0.396   -0.347  -30.786  3.892  0.069 
 C2 #10     N5 #7       3.894   -0.070    0.081   -0.150  -31.907  3.938  0.070 
 C3 #11     S1 #1       2.847    6.361    9.526   -3.165  -21.138  4.198  0.129 
 C3 #11     S2 #2       3.376    1.314    2.626   -1.312  -24.090  4.387  0.120 
 C3 #11     N4 #6       3.146    0.424    1.022   -0.598  -44.858  3.938  0.070 
 C3 #11     N5 #7       3.566   -0.025    0.241   -0.266  -47.337  3.938  0.070 
 C3 #11     N6 #8       3.564   -0.025    0.243   -0.267  -47.369  3.938  0.070 
 C4 #12     S1 #1       4.722   -0.092    0.028   -0.120  -12.775  4.198  0.129 
 C4 #12     N1 #3       3.502   -0.017    0.257   -0.274  -30.168  3.892  0.069 
 C4 #12     N2 #4       2.649    3.273    4.922   -1.649  -39.706  3.892  0.069 
 C4 #12     C1 #9       4.473   -0.048    0.015   -0.063   30.636  3.984  0.068 
 C4 #12     C2 #10      3.772   -0.058    0.135   -0.194   36.258  3.984  0.068 
 C5 #13     S2 #2       3.159    2.921    4.851   -1.930   -8.850  4.372  0.118 
 C5 #13     N2 #4       4.242   -0.055    0.021   -0.076  -15.349  3.867  0.069 
 C5 #13     N3 #5       3.710   -0.065    0.117   -0.182  -13.140  3.867  0.069 
 C5 #13     C3 #11      4.400   -0.051    0.017   -0.068   19.527  3.961  0.068 
 C6 #14     S2 #2       4.079   -0.088    0.283   -0.372   -6.879  4.372  0.118 
 C6 #14     N1 #3       4.161   -0.059    0.027   -0.086  -15.641  3.867  0.069 
 C6 #14     N2 #4       3.598   -0.050    0.172   -0.222  -18.056  3.867  0.069 
 C6 #14     N3 #5       2.733    2.204    3.509   -1.304  -17.751  3.867  0.069 
 C6 #14     C3 #11      3.298    0.183    0.629   -0.446   25.959  3.961  0.068 
 C7 #15     S1 #1       4.061   -0.124    0.185   -0.310   -6.306  4.180  0.128 
 C7 #15     N1 #3       2.759    1.980    3.208   -1.227  -21.629  3.867  0.069 
 C7 #15     C3 #11      4.115   -0.064    0.042   -0.106   25.663  3.961  0.068 
 C8 #16     S1 #1       3.052    2.798    4.758   -1.959   -8.357  4.180  0.128 
 C8 #16     N1 #3       3.667   -0.060    0.136   -0.196  -16.348  3.867  0.069 
 C9 #17     S1 #1       4.065   -0.125    0.183   -0.308   -6.300  4.180  0.128 
 C9 #17     S2 #2       5.017   -0.076    0.020   -0.096   -9.191  4.372  0.118 
 C9 #17     N2 #4       2.768    1.908    3.109   -1.202  -21.559  3.867  0.069 
 C9 #17     C3 #11      4.127   -0.064    0.040   -0.104   25.590  3.961  0.068 
 C10 #18    S1 #1       3.055    2.766    4.713   -1.947   -8.349  4.180  0.128 
 C10 #18    N2 #4       3.675   -0.061    0.132   -0.193  -16.312  3.867  0.069 
 C10 #18    C1 #9       4.491   -0.046    0.013   -0.059   17.302  3.961  0.068 
 H1 #19     S2 #2       2.739    2.491    3.612   -1.120    0.000  4.159  0.038 
 H1 #19     C4 #12      2.717    0.445    0.805   -0.360    0.000  3.633  0.027 
 H1 #19     C6 #14      3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H2 #20     S2 #2       3.587    0.036    0.235   -0.199    0.000  4.159  0.038 
 H2 #20     C4 #12      2.993    0.094    0.287   -0.193    0.000  3.633  0.027 
 H2 #20     C6 #14      2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H3 #21     S2 #2       4.115   -0.038    0.043   -0.081    0.000  4.159  0.038 
 H3 #21     C4 #12      3.363   -0.018    0.072   -0.091    0.000  3.633  0.027 
 H3 #21     C6 #14      2.606    0.677    1.130   -0.453    0.000  3.599  0.028 
 H4 #22     S2 #2       4.335   -0.036    0.022   -0.058    0.000  4.159  0.038 
 H4 #22     N1 #3       3.549   -0.031    0.025   -0.056    0.000  3.489  0.031 
 H4 #22     N2 #4       3.654   -0.029    0.017   -0.046    0.000  3.489  0.031 
 H4 #22     N3 #5       2.379    1.451    2.188   -0.737    0.000  3.489  0.031 
 H4 #22     C3 #11      2.979    0.103    0.302   -0.199    0.000  3.633  0.027 
 H4 #22     C4 #12      2.658    0.586    1.001   -0.415    0.000  3.633  0.027 
 H4 #22     C5 #13      3.394   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H5 #23     S2 #2       4.513   -0.031    0.013   -0.044    0.000  4.159  0.038 
 H5 #23     N2 #4       3.233   -0.021    0.081   -0.102    0.000  3.489  0.031 
 H5 #23     N3 #5       3.128   -0.006    0.121   -0.127    0.000  3.489  0.031 
 H5 #23     C3 #11      3.269   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H5 #23     C4 #12      2.968    0.111    0.315   -0.204    0.000  3.633  0.027 
 H5 #23     C5 #13      2.827    0.226    0.495   -0.269    0.000  3.599  0.028 
 H5 #23     H2 #20      2.760   -0.015    0.054   -0.070    0.000  2.970  0.022 
 H5 #23     H3 #21      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H6 #24     N3 #5       3.719   -0.027    0.014   -0.041    0.000  3.489  0.031 
 H6 #24     C4 #12      3.342   -0.016    0.078   -0.095    0.000  3.633  0.027 
 H6 #24     C5 #13      2.610    0.666    1.115   -0.449    0.000  3.599  0.028 
 H6 #24     H2 #20      3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H6 #24     H3 #21      2.279    0.246    0.487   -0.240    0.000  2.970  0.022 
 H7 #25     C1 #9       3.367   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H7 #25     C8 #16      2.594    0.714    1.180   -0.466    0.000  3.599  0.028 
 H8 #26     N1 #3       2.965    0.049    0.229   -0.180    0.000  3.489  0.031 
 H8 #26     C1 #9       2.846    0.231    0.498   -0.268    0.000  3.633  0.027 
 H8 #26     C8 #16      2.919    0.130    0.349   -0.219    0.000  3.599  0.028 
 H9 #27     S1 #1       4.400   -0.032    0.010   -0.042    0.000  3.929  0.044 
 H9 #27     N1 #3       2.564    0.627    1.084   -0.457    0.000  3.489  0.031 
 H9 #27     C1 #9       2.683    0.521    0.912   -0.390    0.000  3.633  0.027 
 H9 #27     C3 #11      3.860   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H9 #27     C8 #16      3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H10 #28    S1 #1       2.846    1.069    1.785   -0.716    0.000  3.929  0.044 
 H10 #28    C1 #9       2.839    0.239    0.511   -0.272    0.000  3.633  0.027 
 H10 #28    C7 #15      3.328   -0.019    0.075   -0.094    0.000  3.599  0.028 
 H11 #29    S1 #1       4.130   -0.041    0.023   -0.064    0.000  3.929  0.044 
 H11 #29    C1 #9       3.415   -0.022    0.060   -0.082    0.000  3.633  0.027 
 H11 #29    C7 #15      2.544    0.893    1.421   -0.528    0.000  3.599  0.028 
 H11 #29    H7 #25      2.205    0.384    0.681   -0.297    0.000  2.970  0.022 
 H11 #29    H8 #26      3.025   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H12 #30    S1 #1       3.140    0.270    0.652   -0.382    0.000  3.929  0.044 
 H12 #30    C1 #9       2.835    0.245    0.519   -0.274    0.000  3.633  0.027 
 H12 #30    C7 #15      3.008    0.069    0.249   -0.180    0.000  3.599  0.028 
 H12 #30    H8 #26      3.089   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H13 #31    N2 #4       2.991    0.037    0.207   -0.170    0.000  3.489  0.031 
 H13 #31    C2 #10      2.869    0.202    0.456   -0.254    0.000  3.633  0.027 
 H13 #31    C10 #18     2.958    0.100    0.301   -0.201    0.000  3.599  0.028 
 H14 #32    C2 #10      3.367   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H14 #32    C10 #18     2.590    0.728    1.199   -0.471    0.000  3.599  0.028 
 H15 #33    S1 #1       4.379   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H15 #33    S2 #2       4.146   -0.038    0.040   -0.078    0.000  4.159  0.038 
 H15 #33    N2 #4       2.565    0.626    1.083   -0.456    0.000  3.489  0.031 
 H15 #33    C2 #10      2.679    0.532    0.926   -0.394    0.000  3.633  0.027 
 H15 #33    C3 #11      3.853   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H15 #33    C10 #18     3.363   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H16 #34    S1 #1       3.098    0.336    0.752   -0.416    0.000  3.929  0.044 
 H16 #34    C2 #10      2.826    0.256    0.536   -0.280    0.000  3.633  0.027 
 H16 #34    C9 #17      3.084    0.034    0.187   -0.153    0.000  3.599  0.028 
 H17 #35    S1 #1       2.887    0.900    1.553   -0.654    0.000  3.929  0.044 
 H17 #35    C2 #10      2.853    0.221    0.485   -0.263    0.000  3.633  0.027 
 H17 #35    C9 #17      3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H18 #36    S1 #1       4.140   -0.041    0.023   -0.063    0.000  3.929  0.044 
 H18 #36    C2 #10      3.418   -0.022    0.059   -0.082    0.000  3.633  0.027 
 H18 #36    C9 #17      2.533    0.935    1.477   -0.542    0.000  3.599  0.028 
 H18 #36    H13 #31     3.011   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H18 #36    H14 #32     2.193    0.411    0.719   -0.307    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEHCUU01

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           9
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C1 #2        37    N2 #3        38    C2 #4        63
 C3 #5        64    C4 #6        37    N3 #7        66    C5 #8        63
 N4 #9        39    N5 #10       40    O1 #11        6    C6 #12        1
 C7 #13        1    H1 #14       28    H2 #15       28    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H3 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C1 #2       CB     N2 #3       NPYD   C2 #4       C5A 
 C3 #5       C5B    C4 #6       CB     N3 #7       N5B    C5 #8       C5A 
 N4 #9       NPYL   N5 #10      NC=N   O1 #11      OC=N   C6 #12      CR  
 C7 #13      CR     H1 #14      HNCN   H2 #15      HNCN   H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H3 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C1 #2      0.720    N2 #3     -0.567    C2 #4      0.105
 C3 #5      0.227    C4 #6      0.393    N3 #7     -0.565    C5 #8      0.037
 N4 #9      0.048    N5 #10    -0.900    O1 #11    -0.363    C6 #12     0.280
 C7 #13     0.256    H1 #14     0.400    H2 #15     0.400    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.150    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H3 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    C5 #8      0.000
 N4 #9      0.000    N5 #10     0.000    O1 #11     0.000    C6 #12     0.000
 C7 #13     0.000    H1 #14     0.000    H2 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H3 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -57.90105
 
 Bond Stretching          0.85623
 Angle Bending            8.70901
 Out-of-Plane Bending     0.58166
 Stretch-Bend             0.34345
 Bond Torsion
     Rotatable Bonds      2.47846
     Ring Bonds           0.01977
     Total Torsion        2.49823
 Nonbonded
     vdW Repulsion       37.74042
     vdW Attraction     -18.56496
     Net vdW             19.17546
 Electrostatic          -90.06508
 
     RMS gradient =  5.42E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         38   37     0      1.343    1.333    0.010     0.039     5.737
 N1 #1      C4 #6         38   37     0      1.360    1.333    0.027     0.277     5.737
 C1 #2      N2 #3         37   38     0      1.341    1.333    0.008     0.026     5.737
 C1 #2      N5 #10        37   40     0      1.381    1.398   -0.017     0.132     6.168
 N2 #3      C2 #4         38   63     0      1.342    1.330    0.012     0.068     7.299
 C2 #4      C3 #5         63   64     0      1.385    1.377    0.008     0.029     7.118
 C2 #4      N4 #9         63   39     0      1.366    1.364    0.002     0.002     6.301
 C3 #5      C4 #6         64   37     0      1.396    1.379    0.017     0.122     6.161
 C3 #5      N3 #7         64   66     0      1.381    1.369    0.012     0.043     4.456
 C4 #6      O1 #11        37    6     0      1.382    1.376    0.006     0.014     5.614
 N3 #7      C5 #8         66   63     0      1.317    1.313    0.004     0.008     8.326
 C5 #8      N4 #9         63   39     0      1.367    1.364    0.003     0.003     6.301
 C5 #8      H6 #18        63    5     0      1.083    1.080    0.003     0.003     5.531
 N4 #9      C7 #13        39    1     0      1.438    1.445   -0.007     0.019     6.114
 N5 #10     H1 #14        40   28     0      1.010    1.018   -0.008     0.031     6.576
 N5 #10     H2 #15        40   28     0      1.010    1.018   -0.008     0.028     6.576
 O1 #11     C6 #12         6    1     0      1.422    1.418    0.004     0.005     5.047
 C6 #12     H4 #16         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #12     H5 #17         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #12     H3 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #13     H7 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     H8 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     H9 #21         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.8562


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     118.717    115.406      3.311      0.255      1.085
 N1   C1 #2      N2    38   37   38    0     126.963    128.938     -1.975      0.063      0.725
 N1   C1 #2      N5    38   37   40    0     116.329    123.755     -7.426      1.302      1.024
 N2   C1 #2      N5    38   37   40    0     116.670    123.755     -7.085      1.183      1.024
 C1   N2 #3      C2    37   38   63    0     112.094    110.181      1.913      0.097      1.230
 N2   C2 #4      C3    38   63   64    0     127.377    126.513      0.864      0.015      0.910
 N2   C2 #4      N4    38   63   39    0     127.678    124.814      2.864      0.180      1.022
 C3   C2 #4      N4    64   63   39    0     104.945    107.255     -2.310      0.097      0.813
 C2   C3 #5      C4    63   64   37    0     115.437    117.966     -2.529      0.129      0.906
 C2   C3 #5      N3    63   64   66    0     110.529    111.621     -1.092      0.027      1.038
 C4   C3 #5      N3    37   64   66    0     134.034    130.337      3.697      0.247      0.845
 N1   C4 #6      C3    38   37   64    0     119.392    116.605      2.787      0.179      1.070
 N1   C4 #6      O1    38   37    6    0     120.292    115.886      4.406      0.546      1.324
 C3   C4 #6      O1    64   37    6    0     120.314    118.868      1.446      0.052      1.139
 C3   N3 #7      C5    64   66   63    0     105.020    103.779      1.241      0.040      1.206
 N3   C5 #8      N4    66   63   39    0     111.729    110.865      0.864      0.016      1.012
 N3   C5 #8      H6    66   63    5    0     125.313    125.134      0.179      0.000      0.643
 N4   C5 #8      H6    39   63    5    0     122.958    121.127      1.831      0.045      0.617
 C2   N4 #9      C5    63   39   63    0     107.777    109.599     -1.822      0.085      1.152
 C2   N4 #9      C7    63   39    1    0     125.644    123.380      2.264      0.094      0.854
 C5   N4 #9      C7    63   39    1    0     126.579    123.380      3.199      0.187      0.854
 C1   N5 #10     H1    37   40   28    0     110.057    110.288     -0.231      0.001      0.662
 C1   N5 #10     H2    37   40   28    0     109.788    110.288     -0.500      0.004      0.662
 H1   N5 #10     H2    28   40   28    0     117.433    109.160      8.273      0.792      0.560
 C4   O1 #11     C6    37    6    1    0     113.128    102.846     10.282      2.313      1.075
 O1   C6 #12     H4     6    1    5    0     111.311    108.577      2.734      0.126      0.781
 O1   C6 #12     H5     6    1    5    0     111.216    108.577      2.639      0.117      0.781
 O1   C6 #12     H3     6    1    5    0     107.770    108.577     -0.807      0.011      0.781
 H4   C6 #12     H5     5    1    5    0     111.022    108.836      2.186      0.053      0.516
 H4   C6 #12     H3     5    1    5    0     107.671    108.836     -1.165      0.015      0.516
 H5   C6 #12     H3     5    1    5    0     107.659    108.836     -1.177      0.016      0.516
 N4   C7 #13     H7    39    1    5    0     109.591    106.299      3.292      0.188      0.811
 N4   C7 #13     H8    39    1    5    0     108.592    106.299      2.293      0.092      0.811
 N4   C7 #13     H9    39    1    5    0     108.581    106.299      2.282      0.091      0.811
 H7   C7 #13     H8     5    1    5    0     109.755    108.836      0.919      0.009      0.516
 H7   C7 #13     H9     5    1    5    0     109.756    108.836      0.920      0.010      0.516
 H8   C7 #13     H9     5    1    5    0     110.538    108.836      1.702      0.032      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.7090


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     118.717      3.311      0.010     -0.028     -0.342
 C4   N1 #1      C1    37   38   37    0     118.717      3.311      0.027     -0.076     -0.342
 N1   C1 #2      N2    38   37   38    0     126.963     -1.975      0.010      0.025     -0.516
 N2   C1 #2      N1    38   37   38    0     126.963     -1.975      0.008      0.020     -0.516
 N1   C1 #2      N5    38   37   40    0     116.329     -7.426      0.010     -0.055      0.300
 N5   C1 #2      N1    40   37   38    0     116.329     -7.426     -0.017      0.095      0.300
 N2   C1 #2      N5    38   37   40    0     116.670     -7.085      0.008     -0.043      0.300
 N5   C1 #2      N2    40   37   38    0     116.670     -7.085     -0.017      0.090      0.300
 C1   N2 #3      C2    37   38   63    0     112.094      1.913      0.008      0.012      0.300
 C2   N2 #3      C1    63   38   37    0     112.094      1.913      0.012      0.017      0.300
 N2   C2 #4      C3    38   63   64    0     127.377      0.864      0.012      0.008      0.300
 C3   C2 #4      N2    64   63   38    0     127.377      0.864      0.008      0.005      0.300
 N2   C2 #4      N4    38   63   39    0     127.678      2.864      0.012      0.025      0.300
 N4   C2 #4      N2    39   63   38    0     127.678      2.864      0.002      0.005      0.300
 C3   C2 #4      N4    64   63   39    0     104.945     -2.310      0.008     -0.018      0.409
 N4   C2 #4      C3    39   63   64    0     104.945     -2.310      0.002     -0.005      0.422
 C2   C3 #5      C4    63   64   37    0     115.437     -2.529      0.008     -0.014      0.299
 C4   C3 #5      C2    37   64   63    0     115.437     -2.529      0.017     -0.006      0.059
 C2   C3 #5      N3    63   64   66    0     110.529     -1.092      0.008     -0.004      0.171
 N3   C3 #5      C2    66   64   63    0     110.529     -1.092      0.012     -0.003      0.078
 C4   C3 #5      N3    37   64   66    0     134.034      3.697      0.017      0.047      0.300
 N3   C3 #5      C4    66   64   37    0     134.034      3.697      0.012      0.033      0.300
 N1   C4 #6      C3    38   37   64    0     119.392      2.787      0.027      0.056      0.300
 C3   C4 #6      N1    64   37   38    0     119.392      2.787      0.017      0.035      0.300
 N1   C4 #6      O1    38   37    6    0     120.292      4.406      0.027      0.088      0.300
 O1   C4 #6      N1     6   37   38    0     120.292      4.406      0.006      0.020      0.300
 C3   C4 #6      O1    64   37    6    0     120.314      1.446      0.017      0.018      0.300
 O1   C4 #6      C3     6   37   64    0     120.314      1.446      0.006      0.006      0.300
 C3   N3 #7      C5    64   66   63    0     105.020      1.241      0.012     -0.006     -0.173
 C5   N3 #7      C3    63   66   64    0     105.020      1.241      0.004      0.003      0.213
 N3   C5 #8      N4    66   63   39    0     111.729      0.864      0.004      0.004      0.525
 N4   C5 #8      N3    39   63   66    0     111.729      0.864      0.003      0.002      0.436
 N3   C5 #8      H6    66   63    5    0     125.313      0.179      0.004      0.001      0.464
 H6   C5 #8      N3     5   63   66    0     125.313      0.179      0.003      0.000      0.110
 N4   C5 #8      H6    39   63    5    0     122.958      1.831      0.003      0.008      0.654
 H6   C5 #8      N4     5   63   39    0     122.958      1.831      0.003      0.000      0.009
 C2   N4 #9      C5    63   39   63    0     107.777     -1.822      0.002     -0.004      0.469
 C5   N4 #9      C2    63   39   63    0     107.777     -1.822      0.003     -0.006      0.469
 C2   N4 #9      C7    63   39    1    0     125.644      2.264      0.002      0.006      0.500
 C7   N4 #9      C2     1   39   63    0     125.644      2.264     -0.007     -0.012      0.313
 C5   N4 #9      C7    63   39    1    0     126.579      3.199      0.003      0.010      0.500
 C7   N4 #9      C5     1   39   63    0     126.579      3.199     -0.007     -0.017      0.313
 C1   N5 #10     H1    37   40   28    0     110.057     -0.231     -0.017      0.004      0.423
 H1   N5 #10     C1    28   40   37    0     110.057     -0.231     -0.008      0.001      0.186
 C1   N5 #10     H2    37   40   28    0     109.788     -0.500     -0.017      0.009      0.423
 H2   N5 #10     C1    28   40   37    0     109.788     -0.500     -0.008      0.002      0.186
 H1   N5 #10     H2    28   40   28    0     117.433      8.273     -0.008     -0.016      0.094
 H2   N5 #10     H1    28   40   28    0     117.433      8.273     -0.008     -0.015      0.094
 C4   O1 #11     C6    37    6    1    0     113.128     10.282      0.006      0.058      0.375
 C6   O1 #11     C4     1    6   37    0     113.128     10.282      0.004      0.016      0.163
 O1   C6 #12     H4     6    1    5    0     111.311      2.734      0.004      0.012      0.436
 H4   C6 #12     O1     5    1    6    0     111.311      2.734      0.003      0.000      0.013
 O1   C6 #12     H5     6    1    5    0     111.216      2.639      0.004      0.011      0.436
 H5   C6 #12     O1     5    1    6    0     111.216      2.639      0.003      0.000      0.013
 O1   C6 #12     H3     6    1    5    0     107.770     -0.807      0.004     -0.003      0.436
 H3   C6 #12     O1     5    1    6    0     107.770     -0.807      0.001      0.000      0.013
 H4   C6 #12     H5     5    1    5    0     111.022      2.186      0.003      0.002      0.115
 H5   C6 #12     H4     5    1    5    0     111.022      2.186      0.003      0.002      0.115
 H4   C6 #12     H3     5    1    5    0     107.671     -1.165      0.003     -0.001      0.115
 H3   C6 #12     H4     5    1    5    0     107.671     -1.165      0.001      0.000      0.115
 H5   C6 #12     H3     5    1    5    0     107.659     -1.177      0.003     -0.001      0.115
 H3   C6 #12     H5     5    1    5    0     107.659     -1.177      0.001      0.000      0.115
 N4   C7 #13     H7    39    1    5    0     109.591      3.292     -0.007     -0.033      0.607
 H7   C7 #13     N4     5    1   39    0     109.591      3.292      0.000      0.000      0.092
 N4   C7 #13     H8    39    1    5    0     108.592      2.293     -0.007     -0.023      0.607
 H8   C7 #13     N4     5    1   39    0     108.592      2.293      0.000      0.000      0.092
 N4   C7 #13     H9    39    1    5    0     108.581      2.282     -0.007     -0.023      0.607
 H9   C7 #13     N4     5    1   39    0     108.581      2.282      0.000      0.000      0.092
 H7   C7 #13     H8     5    1    5    0     109.755      0.919      0.000      0.000      0.115
 H8   C7 #13     H7     5    1    5    0     109.755      0.919      0.000      0.000      0.115
 H7   C7 #13     H9     5    1    5    0     109.756      0.920      0.000      0.000      0.115
 H9   C7 #13     H7     5    1    5    0     109.756      0.920      0.000      0.000      0.115
 H8   C7 #13     H9     5    1    5    0     110.538      1.702      0.000      0.000      0.115
 H9   C7 #13     H8     5    1    5    0     110.538      1.702      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3434


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   N5 #10        38 37 38 40         2.079       0.003      0.035
 N1   C1   N5   N2 #3         38 37 40 38        -1.853       0.003      0.035
 N2   C1   N5   N1 #1         38 37 40 38         1.859       0.003      0.035
 N2   C2   C3   N4 #9         38 63 64 39         0.000       0.000      0.050
 N2   C2   N4   C3 #5         38 63 39 64         0.000       0.000      0.050
 C3   C2   N4   N2 #3         64 63 39 38         0.000       0.000      0.050
 C2   C3   C4   N3 #7         63 64 37 66         0.087       0.000      0.040
 C2   C3   N3   C4 #6         63 64 66 37        -0.084       0.000      0.040
 C4   C3   N3   C2 #4         37 64 66 63         0.109       0.000      0.040
 N1   C4   C3   O1 #11        38 37 64  6        -0.524       0.000      0.035
 N1   C4   O1   C3 #5         38 37  6 64         0.529       0.000      0.035
 C3   C4   O1   N1 #1         64 37  6 38        -0.529       0.000      0.035
 N3   C5   N4   H6 #18        66 63 39  5         0.000       0.000      0.068
 N3   C5   H6   N4 #9         66 63  5 39         0.000       0.000      0.068
 N4   C5   H6   N3 #7         39 63  5 66         0.000       0.000      0.068
 C2   N4   C5   C7 #13        63 39 63  1        -0.165       0.000      0.012
 C2   N4   C7   C5 #8         63 39  1 63         0.194       0.000      0.012
 C5   N4   C7   C2 #4         63 39  1 63        -0.196       0.000      0.012
 C1   N5   H1   H2 #15        37 40 28 28        45.477       0.181      0.004
 C1   N5   H2   H1 #14        37 40 28 28       -45.378       0.181      0.004
 H1   N5   H2   C1 #2         28 40 28 37        48.989       0.210      0.004

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.5817


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       38  37  38  63     0       1.586     0.005   0.000   7.000   0.000
 N1   C1 #2      N5 #10     H1       38  37  40  28     0     153.877     0.775   0.000   4.000   0.000
 N1   C1 #2      N5 #10     H2       38  37  40  28     0      23.140     0.618   0.000   4.000   0.000
 N1   C4 #6      C3 #5      C2       38  37  64  63     0      -0.160     0.000   0.000   7.000   0.000
 N1   C4 #6      C3 #5      N3       38  37  64  66     0     179.719     0.000   0.000   7.000   0.000
 N1   C4 #6      O1 #11     C6       38  37   6   1     0       4.405     0.019   0.000   3.200   0.000
 C1   N1 #1      C4 #6      C3       37  38  37  64     0       0.882     0.002   0.000   7.000   0.000
 C1   N1 #1      C4 #6      O1       37  38  37   6     0    -179.725     0.000   0.000   7.000   0.000
 C1   N2 #3      C2 #4      C3       37  38  63  64     0      -0.749     0.001   0.000   7.000   0.000
 C1   N2 #3      C2 #4      N4       37  38  63  39     0     179.225     0.001   0.000   7.000   0.000
 N2   C1 #2      N1 #1      C4       38  37  38  37     0      -1.730     0.006   0.000   7.000   0.000
 N2   C1 #2      N5 #10     H1       38  37  40  28     0     -24.049     0.664   0.000   4.000   0.000
 N2   C1 #2      N5 #10     H2       38  37  40  28     0    -154.786     0.726   0.000   4.000   0.000
 N2   C2 #4      C3 #5      C4       38  63  64  37     0       0.118     0.000   0.000   7.000   0.000
 N2   C2 #4      C3 #5      N3       38  63  64  66     0    -179.789     0.000   0.000   7.000   0.000
 N2   C2 #4      N4 #9      C5       38  63  39  63     0     179.868     0.000   0.000   4.000   0.000
 N2   C2 #4      N4 #9      C7       38  63  39   1     0      -0.335     0.000   0.000   4.000   0.000
 C2   N2 #3      C1 #2      N5       63  38  37  40     0     179.260     0.001   0.000   7.000   0.000
 C2   C3 #5      C4 #6      O1       63  64  37   6     0    -179.553     0.000   0.000   7.000   0.000
 C2   C3 #5      N3 #7      C5       63  64  66  63     0      -0.220     0.000   0.000   7.000   0.000
 C2   N4 #9      C5 #8      N3       63  39  63  66     0       0.022     0.000   0.000   4.000   0.000
 C2   N4 #9      C5 #8      H6       63  39  63   5     0     179.989     0.000   0.000   4.000   0.000
 C2   N4 #9      C7 #13     H7       63  39   1   5     0    -179.803     0.000   0.000   0.000  -0.113
 C2   N4 #9      C7 #13     H8       63  39   1   5     0     -59.919     0.000   0.000   0.000  -0.113
 C2   N4 #9      C7 #13     H9       63  39   1   5     0      60.319     0.000   0.000   0.000  -0.113
 C3   C2 #4      N4 #9      C5       64  63  39  63     0      -0.153     0.000   0.000   4.000   0.000
 C3   C2 #4      N4 #9      C7       64  63  39   1     0     179.643     0.000   0.000   4.000   0.000
 C3   C4 #6      O1 #11     C6       64  37   6   1     0    -176.208     0.014   0.000   3.200   0.000
 C3   N3 #7      C5 #8      N4       64  66  63  39     0       0.120     0.000   0.000   7.000   0.000
 C3   N3 #7      C5 #8      H6       64  66  63   5     0    -179.847     0.000   0.000   7.000   0.000
 C4   N1 #1      C1 #2      N5       37  38  37  40     0    -179.411     0.001   0.000   7.000   0.000
 C4   C3 #5      C2 #4      N4       37  64  63  39     0    -179.860     0.000   0.000   7.000   0.000
 C4   C3 #5      N3 #7      C5       37  64  66  63     0     179.897     0.000   0.000   7.000   0.000
 C4   O1 #11     C6 #12     H4       37   6   1   5     0      60.584     0.000   0.000   0.000   0.106
 C4   O1 #11     C6 #12     H5       37   6   1   5     0     -63.783     0.001   0.000   0.000   0.106
 C4   O1 #11     C6 #12     H3       37   6   1   5     0     178.435     0.000   0.000   0.000   0.106
 N3   C3 #5      C2 #4      N4       66  64  63  39     0       0.233     0.000   0.000   7.000   0.000
 N3   C3 #5      C4 #6      O1       66  64  37   6     0       0.326     0.000   0.000   7.000   0.000
 N3   C5 #8      N4 #9      C7       66  63  39   1     0    -179.772     0.000   0.000   4.000   0.000
 C5   N4 #9      C7 #13     H7       63  39   1   5     0      -0.044    -0.113   0.000   0.000  -0.113
 C5   N4 #9      C7 #13     H8       63  39   1   5     0     119.840    -0.113   0.000   0.000  -0.113
 C5   N4 #9      C7 #13     H9       63  39   1   5     0    -119.922    -0.113   0.000   0.000  -0.113
 C7   N4 #9      C5 #8      H6        1  39  63   5     0       0.195     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.4982


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -68.411    19.175    37.740   -18.565   -90.065     2.478

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.659    3.877    5.681   -1.804   -6.009  3.995  0.065 
 C3 #5      C1 #2       2.690    5.654    8.011   -2.357   14.868  4.193  0.068 
 C4 #6      N2 #3       2.805    2.236    3.518   -1.283  -19.412  3.995  0.065 
 N3 #7      N1 #1       3.725   -0.071    0.061   -0.132   23.121  3.680  0.072 
 N3 #7      C1 #2       4.044   -0.061    0.047   -0.109  -33.010  3.955  0.063 
 N3 #7      N2 #3       3.573   -0.070    0.104   -0.174   22.035  3.680  0.072 
 C5 #8      N1 #1       4.449   -0.048    0.016   -0.065   -1.670  3.995  0.065 
 C5 #8      C1 #2       4.380   -0.063    0.039   -0.102    1.970  4.193  0.068 
 C5 #8      N2 #3       3.516    0.018    0.318   -0.301   -1.445  3.995  0.065 
 C5 #8      C4 #6       3.525    0.144    0.563   -0.419    0.998  4.193  0.068 
 N4 #9      N1 #1       4.005   -0.067    0.045   -0.113   -2.417  3.869  0.071 
 N4 #9      C1 #2       3.548    0.053    0.404   -0.351    2.372  4.095  0.069 
 N4 #9      C4 #6       3.481    0.107    0.504   -0.396    1.318  4.095  0.069 
 N5 #10     C2 #4       3.495    0.065    0.423   -0.357   -6.665  4.055  0.068 
 N5 #10     C3 #5       4.071   -0.068    0.065   -0.132  -16.478  4.055  0.068 
 N5 #10     C4 #6       3.565    0.020    0.334   -0.314  -24.336  4.055  0.068 
 O1 #11     C1 #2       3.595   -0.031    0.195   -0.226  -17.835  3.936  0.063 
 O1 #11     N2 #3       4.187   -0.047    0.012   -0.060   16.109  3.652  0.073 
 O1 #11     C2 #4       3.633   -0.040    0.171   -0.211   -2.584  3.936  0.063 
 O1 #11     N3 #7       3.060    0.106    0.525   -0.419   16.412  3.590  0.074 
 O1 #11     C5 #8       4.288   -0.051    0.021   -0.071   -1.013  3.936  0.063 
 C6 #12     N1 #1       2.631    3.073    4.658   -1.585  -16.125  3.843  0.069 
 C6 #12     C1 #2       3.973   -0.065    0.092   -0.157   16.640  4.075  0.067 
 C6 #12     C2 #4       4.683   -0.043    0.011   -0.053    2.071  4.075  0.067 
 C6 #12     C3 #5       3.647   -0.010    0.265   -0.274    4.285  4.075  0.067 
 C7 #13     C1 #2       4.341   -0.059    0.029   -0.088   13.917  4.075  0.067 
 C7 #13     N2 #3       3.026    0.532    1.180   -0.649  -11.733  3.843  0.069 
 C7 #13     C3 #5       3.584    0.019    0.326   -0.307    3.980  4.075  0.067 
 C7 #13     N3 #7       3.607   -0.060    0.128   -0.188   -9.841  3.795  0.067 
 H1 #14     N2 #3       2.384   -0.014    0.039   -0.054  -23.203  2.540  0.018 
 H1 #14     C2 #4       3.692   -0.026    0.011   -0.037    3.741  3.403  0.031 
 H2 #15     N1 #1       2.372   -0.014    0.042   -0.056  -25.506  2.540  0.018 
 H2 #15     C4 #6       3.715   -0.025    0.010   -0.035   13.848  3.403  0.031 
 H4 #16     N1 #1       2.615    0.431    0.815   -0.384    0.000  3.450  0.032 
 H4 #16     C1 #2       3.861   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H4 #16     C3 #5       3.947   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H4 #16     C4 #6       2.639    0.926    1.437   -0.511    0.000  3.793  0.025 
 H5 #17     N1 #1       2.597    0.473    0.874   -0.402    0.000  3.450  0.032 
 H5 #17     C1 #2       3.869   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H5 #17     C3 #5       4.000   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H5 #17     C4 #6       2.662    0.845    1.328   -0.484    0.000  3.793  0.025 
 H6 #18     C2 #4       3.242    0.032    0.168   -0.136    1.196  3.793  0.025 
 H6 #18     C3 #5       3.195    0.050    0.200   -0.150    2.616  3.793  0.025 
 H6 #18     C7 #13      2.824    0.230    0.500   -0.271    3.323  3.599  0.028 
 H7 #19     C2 #4       3.368    0.001    0.107   -0.107    0.000  3.793  0.025 
 H7 #19     C5 #8       2.620    1.001    1.536   -0.535    0.000  3.793  0.025 
 H7 #19     H6 #18      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H8 #20     N2 #3       3.027    0.011    0.161   -0.150    0.000  3.450  0.032 
 H8 #20     C2 #4       2.797    0.475    0.827   -0.353    0.000  3.793  0.025 
 H8 #20     C3 #5       3.980   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H8 #20     C5 #8       3.190    0.052    0.203   -0.152    0.000  3.793  0.025 
 H9 #21     N2 #3       3.029    0.011    0.160   -0.149    0.000  3.450  0.032 
 H9 #21     C2 #4       2.800    0.470    0.821   -0.351    0.000  3.793  0.025 
 H9 #21     C3 #5       3.984   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H9 #21     C5 #8       3.190    0.052    0.203   -0.151    0.000  3.793  0.025 
 H3 #22     N1 #1       3.717   -0.027    0.012   -0.039    0.000  3.450  0.032 
 H3 #22     C4 #6       3.261    0.026    0.158   -0.131    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEHXOJ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S2 #1        18    O4 #2        32    O5 #3        32    N1 #4        43
 N2 #5        34    C7 #6        37    C8 #7        37    C9 #8        37
 C10 #9       37    C11 #10      37    C12 #11      37    H1 #12       28
 H2 #13       36    H3 #14       36    H4 #15       36    H10 #16       5
 H11 #17       5    H12 #18       5    H13 #19       5    H14 #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S2 #1       SO2N   O4 #2       O2S    O5 #3       O2S    N1 #4       NSO2
 N2 #5       NR+    C7 #6       CB     C8 #7       CB     C9 #8       CB  
 C10 #9      CB     C11 #10     CB     C12 #11     CB     H1 #12      HNSO
 H2 #13      HNR+   H3 #14      HNR+   H4 #15      HNR+   H10 #16     HC  
 H11 #17     HC     H12 #18     HC     H13 #19     HC     H14 #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S2 #1      1.447    O4 #2     -0.650    O5 #3     -0.650    N1 #4     -0.393
 N2 #5     -0.515    C7 #6     -0.009    C8 #7     -0.150    C9 #8     -0.150
 C10 #9    -0.150    C11 #10   -0.150    C12 #11   -0.150    H1 #12     0.420
 H2 #13     0.450    H3 #14     0.450    H4 #15     0.450    H10 #16    0.150
 H11 #17    0.150    H12 #18    0.150    H13 #19    0.150    H14 #20    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S2 #1      0.000    O4 #2      0.000    O5 #3      0.000    N1 #4      0.000
 N2 #5      1.000    C7 #6      0.000    C8 #7      0.000    C9 #8      0.000
 C10 #9     0.000    C11 #10    0.000    C12 #11    0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H10 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H13 #19    0.000    H14 #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     88.72617
 
 Bond Stretching          2.68034
 Angle Bending            7.81785
 Out-of-Plane Bending     0.00868
 Stretch-Bend            -0.07552
 Bond Torsion
     Rotatable Bonds     -7.85483
     Ring Bonds           0.05591
     Total Torsion       -7.79892
 Nonbonded
     vdW Repulsion       32.34107
     vdW Attraction     -16.26552
     Net vdW             16.07556
 Electrostatic           70.01817
 
     RMS gradient =  1.75E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S2 #1      O4 #2         18   32     0      1.443    1.450   -0.007     0.040    10.748
 S2 #1      O5 #3         18   32     0      1.450    1.450    0.000     0.000    10.748
 S2 #1      N1 #4         18   43     0      1.745    1.710    0.035     0.267     3.301
 S2 #1      C7 #6         18   37     0      1.758    1.770   -0.012     0.036     3.281
 N1 #4      N2 #5         43   34     0      1.411    1.351    0.060     1.003     4.401
 N1 #4      H1 #12        43   28     0      1.035    1.028    0.007     0.022     6.265
 N2 #5      H2 #13        34   36     0      1.035    1.028    0.007     0.021     6.163
 N2 #5      H3 #14        34   36     0      1.044    1.028    0.016     0.115     6.163
 N2 #5      H4 #15        34   36     0      1.031    1.028    0.003     0.003     6.163
 C7 #6      C8 #7         37   37     0      1.398    1.374    0.024     0.226     5.573
 C7 #6      C12 #11       37   37     0      1.398    1.374    0.024     0.225     5.573
 C8 #7      C9 #8         37   37     0      1.395    1.374    0.021     0.164     5.573
 C8 #7      H10 #16       37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #8      C10 #9        37   37     0      1.396    1.374    0.022     0.178     5.573
 C9 #8      H11 #17       37    5     0      1.089    1.084    0.005     0.009     5.306
 C10 #9     C11 #10       37   37     0      1.396    1.374    0.022     0.179     5.573
 C10 #9     H12 #18       37    5     0      1.089    1.084    0.005     0.009     5.306
 C11 #10    C12 #11       37   37     0      1.395    1.374    0.021     0.164     5.573
 C11 #10    H13 #19       37    5     0      1.089    1.084    0.005     0.008     5.306
 C12 #11    H14 #20       37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     2.6803


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O4   S2 #1      O5    32   18   32    0     122.368    120.924      1.444      0.071      1.569
 O4   S2 #1      N1    32   18   43    0     104.403    108.548     -4.145      0.608      1.569
 O4   S2 #1      C7    32   18   37    0     111.301    105.280      6.021      1.140      1.497
 O5   S2 #1      N1    32   18   43    0     103.319    108.548     -5.229      0.975      1.569
 O5   S2 #1      C7    32   18   37    0     110.866    105.280      5.586      0.984      1.497
 N1   S2 #1      C7    43   18   37    0     101.919     99.200      2.719      0.225      1.416
 S2   N1 #4      N2    18   43   34    0     112.014    111.347      0.667      0.013      1.324
 S2   N1 #4      H1    18   43   28    0     107.059    116.881     -9.822      1.419      0.628
 N2   N1 #4      H1    34   43   28    0     113.612    110.000      3.612      0.226      0.810
 N1   N2 #5      H2    43   34   36    0     111.565    108.000      3.565      0.228      0.840
 N1   N2 #5      H3    43   34   36    0     108.313    108.000      0.313      0.002      0.840
 N1   N2 #5      H4    43   34   36    0     111.907    108.000      3.907      0.273      0.840
 H2   N2 #5      H3    36   34   36    0     105.731    107.787     -2.056      0.054      0.578
 H2   N2 #5      H4    36   34   36    0     110.599    107.787      2.812      0.098      0.578
 H3   N2 #5      H4    36   34   36    0     108.460    107.787      0.673      0.006      0.578
 S2   C7 #6      C8    18   37   37    0     119.512    113.991      5.521      0.661      1.029
 S2   C7 #6      C12   18   37   37    0     119.633    113.991      5.642      0.690      1.029
 C8   C7 #6      C12   37   37   37    0     120.830    119.977      0.853      0.011      0.669
 C7   C8 #7      C9    37   37   37    0     119.350    119.977     -0.627      0.006      0.669
 C7   C8 #7      H10   37   37    5    0     121.618    120.571      1.047      0.013      0.563
 C9   C8 #7      H10   37   37    5    0     119.026    120.571     -1.545      0.030      0.563
 C8   C9 #8      C10   37   37   37    0     120.073    119.977      0.096      0.000      0.669
 C8   C9 #8      H11   37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C10  C9 #8      H11   37   37    5    0     119.672    120.571     -0.899      0.010      0.563
 C9   C10 #9     C11   37   37   37    0     120.308    119.977      0.331      0.002      0.669
 C9   C10 #9     H12   37   37    5    0     119.830    120.571     -0.741      0.007      0.563
 C11  C10 #9     H12   37   37    5    0     119.855    120.571     -0.716      0.006      0.563
 C10  C11 #10    C12   37   37   37    0     120.072    119.977      0.095      0.000      0.669
 C10  C11 #10    H13   37   37    5    0     119.639    120.571     -0.932      0.011      0.563
 C12  C11 #10    H13   37   37    5    0     120.283    120.571     -0.288      0.001      0.563
 C7   C12 #11    C11   37   37   37    0     119.350    119.977     -0.627      0.006      0.669
 C7   C12 #11    H14   37   37    5    0     121.587    120.571      1.016      0.013      0.563
 C11  C12 #11    H14   37   37    5    0     119.058    120.571     -1.513      0.029      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.8179


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O4   S2 #1      O5    32   18   32    0     122.368      1.444     -0.007     -0.010      0.404
 O5   S2 #1      O4    32   18   32    0     122.368      1.444      0.000     -0.001      0.404
 O4   S2 #1      N1    32   18   43    0     104.403     -4.145     -0.007      0.028      0.384
 N1   S2 #1      O4    43   18   32    0     104.403     -4.145      0.035     -0.102      0.281
 O4   S2 #1      C7    32   18   37    0     111.301      6.021     -0.007     -0.032      0.300
 C7   S2 #1      O4    37   18   32    0     111.301      6.021     -0.012     -0.055      0.300
 O5   S2 #1      N1    32   18   43    0     103.319     -5.229      0.000      0.002      0.384
 N1   S2 #1      O5    43   18   32    0     103.319     -5.229      0.035     -0.128      0.281
 O5   S2 #1      C7    32   18   37    0     110.866      5.586      0.000     -0.002      0.300
 C7   S2 #1      O5    37   18   32    0     110.866      5.586     -0.012     -0.051      0.300
 N1   S2 #1      C7    43   18   37    0     101.919      2.719      0.035      0.071      0.300
 C7   S2 #1      N1    37   18   43    0     101.919      2.719     -0.012     -0.025      0.300
 S2   N1 #4      N2    18   43   34    0     112.014      0.667      0.035      0.029      0.500
 N2   N1 #4      S2    34   43   18    0     112.014      0.667      0.060      0.030      0.300
 S2   N1 #4      H1    18   43   28    0     107.059     -9.822      0.035     -0.300      0.350
 H1   N1 #4      S2    28   43   18    0     107.059     -9.822      0.007     -0.009      0.050
 N2   N1 #4      H1    34   43   28    0     113.612      3.612      0.060      0.163      0.300
 H1   N1 #4      N2    28   43   34    0     113.612      3.612      0.007      0.006      0.100
 N1   N2 #5      H2    43   34   36    0     111.565      3.565      0.060      0.160      0.300
 H2   N2 #5      N1    36   34   43    0     111.565      3.565      0.007      0.006      0.100
 N1   N2 #5      H3    43   34   36    0     108.313      0.313      0.060      0.014      0.300
 H3   N2 #5      N1    36   34   43    0     108.313      0.313      0.016      0.001      0.100
 N1   N2 #5      H4    43   34   36    0     111.907      3.907      0.060      0.176      0.300
 H4   N2 #5      N1    36   34   43    0     111.907      3.907      0.003      0.003      0.100
 H2   N2 #5      H3    36   34   36    0     105.731     -2.056      0.007     -0.003      0.087
 H3   N2 #5      H2    36   34   36    0     105.731     -2.056      0.016     -0.007      0.087
 H2   N2 #5      H4    36   34   36    0     110.599      2.812      0.007      0.004      0.087
 H4   N2 #5      H2    36   34   36    0     110.599      2.812      0.003      0.002      0.087
 H3   N2 #5      H4    36   34   36    0     108.460      0.673      0.016      0.002      0.087
 H4   N2 #5      H3    36   34   36    0     108.460      0.673      0.003      0.000      0.087
 S2   C7 #6      C8    18   37   37    0     119.512      5.521     -0.012     -0.084      0.500
 C8   C7 #6      S2    37   37   18    0     119.512      5.521      0.024      0.101      0.300
 S2   C7 #6      C12   18   37   37    0     119.633      5.642     -0.012     -0.086      0.500
 C12  C7 #6      S2    37   37   18    0     119.633      5.642      0.024      0.103      0.300
 C8   C7 #6      C12   37   37   37    0     120.830      0.853      0.024     -0.021     -0.411
 C12  C7 #6      C8    37   37   37    0     120.830      0.853      0.024     -0.021     -0.411
 C7   C8 #7      C9    37   37   37    0     119.350     -0.627      0.024      0.016     -0.411
 C9   C8 #7      C7    37   37   37    0     119.350     -0.627      0.021      0.013     -0.411
 C7   C8 #7      H10   37   37    5    0     121.618      1.047      0.024      0.016      0.250
 H10  C8 #7      C7     5   37   37    0     121.618      1.047      0.004      0.003      0.279
 C9   C8 #7      H10   37   37    5    0     119.026     -1.545      0.021     -0.020      0.250
 H10  C8 #7      C9     5   37   37    0     119.026     -1.545      0.004     -0.005      0.279
 C8   C9 #8      C10   37   37   37    0     120.073      0.096      0.021     -0.002     -0.411
 C10  C9 #8      C8    37   37   37    0     120.073      0.096      0.022     -0.002     -0.411
 C8   C9 #8      H11   37   37    5    0     120.250     -0.321      0.021     -0.004      0.250
 H11  C9 #8      C8     5   37   37    0     120.250     -0.321      0.005     -0.001      0.279
 C10  C9 #8      H11   37   37    5    0     119.672     -0.899      0.022     -0.012      0.250
 H11  C9 #8      C10    5   37   37    0     119.672     -0.899      0.005     -0.003      0.279
 C9   C10 #9     C11   37   37   37    0     120.308      0.331      0.022     -0.007     -0.411
 C11  C10 #9     C9    37   37   37    0     120.308      0.331      0.022     -0.007     -0.411
 C9   C10 #9     H12   37   37    5    0     119.830     -0.741      0.022     -0.010      0.250
 H12  C10 #9     C9     5   37   37    0     119.830     -0.741      0.005     -0.003      0.279
 C11  C10 #9     H12   37   37    5    0     119.855     -0.716      0.022     -0.010      0.250
 H12  C10 #9     C11    5   37   37    0     119.855     -0.716      0.005     -0.002      0.279
 C10  C11 #10    C12   37   37   37    0     120.072      0.095      0.022     -0.002     -0.411
 C12  C11 #10    C10   37   37   37    0     120.072      0.095      0.021     -0.002     -0.411
 C10  C11 #10    H13   37   37    5    0     119.639     -0.932      0.022     -0.013      0.250
 H13  C11 #10    C10    5   37   37    0     119.639     -0.932      0.005     -0.003      0.279
 C12  C11 #10    H13   37   37    5    0     120.283     -0.288      0.021     -0.004      0.250
 H13  C11 #10    C12    5   37   37    0     120.283     -0.288      0.005     -0.001      0.279
 C7   C12 #11    C11   37   37   37    0     119.350     -0.627      0.024      0.016     -0.411
 C11  C12 #11    C7    37   37   37    0     119.350     -0.627      0.021      0.013     -0.411
 C7   C12 #11    H14   37   37    5    0     121.587      1.016      0.024      0.015      0.250
 H14  C12 #11    C7     5   37   37    0     121.587      1.016      0.004      0.003      0.279
 C11  C12 #11    H14   37   37    5    0     119.058     -1.513      0.021     -0.020      0.250
 H14  C12 #11    C11    5   37   37    0     119.058     -1.513      0.004     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0755


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   N1   N2   H1 #12        18 43 34 28        51.397       0.000      0.000
 S2   N1   H1   N2 #5         18 43 28 34       -49.275       0.000      0.000
 N2   N1   H1   S2 #1         34 43 28 18        52.252       0.000      0.000
 S2   C7   C8   C12 #11       18 37 37 37         1.575       0.002      0.035
 S2   C7   C12  C8 #7         18 37 37 37        -1.577       0.002      0.035
 C8   C7   C12  S2 #1         37 37 37 18         1.596       0.002      0.035
 C7   C8   C9   H10 #16       37 37 37  5        -0.807       0.000      0.015
 C7   C8   H10  C9 #8         37 37  5 37         0.826       0.000      0.015
 C9   C8   H10  C7 #6         37 37  5 37        -0.804       0.000      0.015
 C8   C9   C10  H11 #17       37 37 37  5        -0.734       0.000      0.015
 C8   C9   H11  C10 #9        37 37  5 37         0.735       0.000      0.015
 C10  C9   H11  C8 #7         37 37  5 37        -0.731       0.000      0.015
 C9   C10  C11  H12 #18       37 37 37  5        -0.871       0.000      0.015
 C9   C10  H12  C11 #10       37 37  5 37         0.866       0.000      0.015
 C11  C10  H12  C9 #8         37 37  5 37        -0.867       0.000      0.015
 C10  C11  C12  H13 #19       37 37 37  5        -0.701       0.000      0.015
 C10  C11  H13  C12 #11       37 37  5 37         0.698       0.000      0.015
 C12  C11  H13  C10 #9        37 37  5 37        -0.703       0.000      0.015
 C7   C12  C11  H14 #20       37 37 37  5         0.712       0.000      0.015
 C7   C12  H14  C11 #10       37 37  5 37        -0.728       0.000      0.015
 C11  C12  H14  C7 #6         37 37  5 37         0.710       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0087


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S2   N1 #4      N2 #5      H2       18  43  34  36     0     -73.611     0.030   0.000   0.000   0.250
 S2   N1 #4      N2 #5      H3       18  43  34  36     0      42.358     0.050   0.000   0.000   0.250
 S2   N1 #4      N2 #5      H4       18  43  34  36     0     161.869     0.052   0.000   0.000   0.250
 S2   C7 #6      C8 #7      C9       18  37  37  37     0    -179.660     0.000   0.000   7.000   0.000
 S2   C7 #6      C8 #7      H10      18  37  37   5     0      -0.608     0.001   0.000   7.000   0.000
 S2   C7 #6      C12 #11    C11      18  37  37  37     0     179.654     0.000   0.000   7.000   0.000
 S2   C7 #6      C12 #11    H14      18  37  37   5     0       0.489     0.001   0.000   7.000   0.000
 O4   S2 #1      N1 #4      N2       32  18  43  34     0      99.779     0.261   0.000   0.000   0.350
 O4   S2 #1      N1 #4      H1       32  18  43  28     0     -25.390     0.565   0.528   0.342   0.000
 O4   S2 #1      C7 #6      C8       32  18  37  37     0      17.426    -0.747  -0.173  -0.965  -0.610
 O4   S2 #1      C7 #6      C12      32  18  37  37     0    -160.762    -0.252  -0.173  -0.965  -0.610
 O5   S2 #1      N1 #4      N2       32  18  43  34     0     -29.183     0.182   0.000   0.000   0.350
 O5   S2 #1      N1 #4      H1       32  18  43  28     0    -154.353     0.090   0.528   0.342   0.000
 O5   S2 #1      C7 #6      C8       32  18  37  37     0     157.205    -0.344  -0.173  -0.965  -0.610
 O5   S2 #1      C7 #6      C12      32  18  37  37     0     -20.982    -0.735  -0.173  -0.965  -0.610
 N1   S2 #1      C7 #6      C8       43  18  37  37     0     -93.378    -1.846   0.228  -1.741  -0.371
 N1   S2 #1      C7 #6      C12      43  18  37  37     0      88.434    -1.793   0.228  -1.741  -0.371
 N2   N1 #4      S2 #1      C7       34  43  18  37     0    -144.275     0.227   0.000   0.000   0.350
 C7   S2 #1      N1 #4      H1       37  18  43  28     0      90.556    -3.707  -2.014  -1.646  -2.068
 C7   C8 #7      C9 #8      C10      37  37  37  37     0       0.526     0.001   0.000   7.000   0.000
 C7   C8 #7      C9 #8      H11      37  37  37   5     0     179.677     0.000   0.000   7.000   0.000
 C7   C12 #11    C11 #10    C10      37  37  37  37     0      -0.518     0.001   0.000   7.000   0.000
 C7   C12 #11    C11 #10    H13      37  37  37   5     0    -179.706     0.000   0.000   7.000   0.000
 C8   C7 #6      C12 #11    C11      37  37  37  37     0       1.490     0.005   0.000   7.000   0.000
 C8   C7 #6      C12 #11    H14      37  37  37   5     0    -177.674     0.012   0.000   7.000   0.000
 C8   C9 #8      C10 #9     C11      37  37  37  37     0       0.429     0.000   0.000   7.000   0.000
 C8   C9 #8      C10 #9     H12      37  37  37   5     0     179.426     0.001   0.000   7.000   0.000
 C9   C8 #7      C7 #6      C12      37  37  37  37     0      -1.495     0.005   0.000   7.000   0.000
 C9   C10 #9     C11 #10    C12      37  37  37  37     0      -0.434     0.000   0.000   7.000   0.000
 C9   C10 #9     C11 #10    H13      37  37  37   5     0     178.759     0.003   0.000   7.000   0.000
 C10  C9 #8      C8 #7      H10      37  37  37   5     0    -178.551     0.004   0.000   7.000   0.000
 C10  C11 #10    C12 #11    H14      37  37  37   5     0     178.668     0.004   0.000   7.000   0.000
 C11  C10 #9     C9 #8      H11      37  37  37   5     0    -178.726     0.003   0.000   7.000   0.000
 C12  C7 #6      C8 #7      H10      37  37  37   5     0     177.558     0.013   0.000   7.000   0.000
 C12  C11 #10    C10 #9     H12      37  37  37   5     0    -179.430     0.001   0.000   7.000   0.000
 H1   N1 #4      N2 #5      H2       28  43  34  36     0      47.861     0.024   0.000   0.000   0.250
 H1   N1 #4      N2 #5      H3       28  43  34  36     0     163.831     0.042   0.000   0.000   0.250
 H1   N1 #4      N2 #5      H4       28  43  34  36     0     -76.659     0.045   0.000   0.000   0.250
 H10  C8 #7      C9 #8      H11       5  37  37   5     0       0.599     0.001   0.000   7.000   0.000
 H11  C9 #8      C10 #9     H12       5  37  37   5     0       0.271     0.000   0.000   7.000   0.000
 H12  C10 #9     C11 #10    H13       5  37  37   5     0      -0.237     0.000   0.000   7.000   0.000
 H13  C11 #10    C12 #11    H14       5  37  37   5     0      -0.520     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -7.7989


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    78.239    16.076    32.341   -16.266    70.018    -7.855

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      O4 #2       3.349    0.001    0.311   -0.311   24.530  3.767  0.072 
 N2 #5      O5 #3       2.698    1.978    3.226   -1.248   30.342  3.767  0.072 
 C7 #6      N2 #5       3.908   -0.064    0.108   -0.173    0.292  4.055  0.068 
 C8 #7      O4 #2       2.999    0.867    1.640   -0.773    7.965  3.955  0.064 
 C8 #7      O5 #3       3.890   -0.064    0.079   -0.143    6.163  3.955  0.064 
 C8 #7      N1 #4       3.538    0.036    0.366   -0.330    4.092  4.055  0.068 
 C9 #8      S2 #1       4.028   -0.132    0.167   -0.299  -13.255  4.100  0.133 
 C9 #8      O4 #2       4.384   -0.049    0.017   -0.065    7.302  3.955  0.064 
 C10 #9     S2 #1       4.537   -0.101    0.036   -0.137  -15.713  4.100  0.133 
 C10 #9     C7 #6       2.779    4.177    6.096   -1.918    0.119  4.193  0.068 
 C11 #10    S2 #1       4.029   -0.132    0.167   -0.299  -13.251  4.100  0.133 
 C11 #10    O5 #3       4.387   -0.048    0.017   -0.065    7.298  3.955  0.064 
 C11 #10    N1 #4       4.686   -0.042    0.010   -0.052    4.133  4.055  0.068 
 C11 #10    C8 #7       2.799    3.907    5.743   -1.836    1.967  4.193  0.068 
 C12 #11    O4 #2       3.900   -0.064    0.077   -0.141    6.147  3.955  0.064 
 C12 #11    O5 #3       3.005    0.841    1.604   -0.762    7.948  3.955  0.064 
 C12 #11    N1 #4       3.489    0.070    0.432   -0.361    4.149  4.055  0.068 
 C12 #11    N2 #5       4.445   -0.054    0.021   -0.074    5.707  4.055  0.068 
 C12 #11    C9 #8       2.799    3.907    5.742   -1.836    1.967  4.193  0.068 
 H1 #12     O4 #2       2.496   -0.019    0.018   -0.037  -26.708  2.494  0.019 
 H1 #12     C7 #6       3.128   -0.018    0.090   -0.108   -0.296  3.403  0.031 
 H1 #12     C8 #7       3.555   -0.029    0.018   -0.047   -5.802  3.403  0.031 
 H2 #13     S2 #1       2.940    0.000    0.279   -0.279   54.242  3.305  0.065 
 H2 #13     H1 #12      2.338   -0.003    0.086   -0.089   19.712  2.614  0.022 
 H3 #14     S2 #1       2.637    0.405    0.968   -0.563   60.350  3.305  0.065 
 H3 #14     O5 #3       2.153    0.017    0.114   -0.097  -44.082  2.494  0.019 
 H4 #15     S2 #1       3.531   -0.057    0.028   -0.084   45.283  3.305  0.065 
 H4 #15     H1 #12      2.506   -0.020    0.037   -0.057   18.417  2.614  0.022 
 H10 #16    S2 #1       2.898    0.354    0.833   -0.478   18.335  3.643  0.054 
 H10 #16    O4 #2       2.631    0.301    0.643   -0.342  -12.077  3.368  0.034 
 H10 #16    N1 #4       3.647   -0.029    0.022   -0.051   -5.295  3.563  0.030 
 H10 #16    C10 #9      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H10 #16    C11 #10     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H10 #16    C12 #11     3.426   -0.008    0.088   -0.095   -1.612  3.793  0.025 
 H11 #17    C7 #6       3.402   -0.005    0.095   -0.100   -0.097  3.793  0.025 
 H11 #17    C11 #10     3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H11 #17    C12 #11     3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H11 #17    H10 #16     2.471    0.059    0.201   -0.143    2.223  2.970  0.022 
 H12 #18    C7 #6       3.868   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H12 #18    C8 #7       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #18    C12 #11     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #18    H11 #17     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H13 #19    C7 #6       3.402   -0.005    0.095   -0.100   -0.097  3.793  0.025 
 H13 #19    C8 #7       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H13 #19    C9 #8       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H13 #19    H12 #18     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H14 #20    S2 #1       2.900    0.350    0.827   -0.476   18.323  3.643  0.054 
 H14 #20    O5 #3       2.647    0.274    0.602   -0.329  -12.004  3.368  0.034 
 H14 #20    N1 #4       3.559   -0.030    0.030   -0.060   -5.424  3.563  0.030 
 H14 #20    C8 #7       3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H14 #20    C9 #8       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H14 #20    C10 #9      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H14 #20    H13 #19     2.472    0.058    0.201   -0.142    2.222  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JELKUG

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    P1 #3        25    O1 #4        32
 O2 #5         6    C1 #6         1    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        1    C6 #11        1    H1 #12       21
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20        5
 H10 #21       5    H11 #22       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     P1 #3       PO     O1 #4       OP  
 O2 #5       OR     C1 #6       CR     C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      CR     C6 #11      CR     H1 #12      HOR 
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HC  
 H10 #21     HC     H11 #22     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.316    CL2 #2    -0.316    P1 #3      1.332    O1 #4     -0.700
 O2 #5     -0.680    C1 #6      0.280    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.400
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H11 #22    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    P1 #3      0.000    O1 #4      0.000
 O2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 H10 #21    0.000    H11 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     73.20361
 
 Bond Stretching          1.49064
 Angle Bending            8.69757
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.02113
 Bond Torsion
     Rotatable Bonds      0.69369
     Ring Bonds          -4.24943
     Total Torsion       -3.55575
 Nonbonded
     vdW Repulsion       27.86055
     vdW Attraction     -20.40447
     Net vdW              7.45608
 Electrostatic           59.13620
 
     RMS gradient =  9.09E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     P1 #3         12   25     0      2.003    2.023   -0.020     0.090     3.063
 CL2 #2     P1 #3         12   25     0      2.009    2.023   -0.014     0.047     3.063
 P1 #3      O1 #4         25   32     0      1.502    1.510   -0.008     0.038     8.296
 P1 #3      C1 #6         25    1     0      1.831    1.810    0.021     0.090     2.980
 O2 #5      C1 #6          6    1     0      1.444    1.418    0.026     0.239     5.047
 O2 #5      H1 #12         6   21     0      0.976    0.972    0.004     0.008     7.794
 C1 #6      C2 #7          1    1     0      1.540    1.508    0.032     0.293     4.258
 C1 #6      C6 #11         1    1     0      1.538    1.508    0.030     0.262     4.258
 C2 #7      C3 #8          1    1     0      1.528    1.508    0.020     0.114     4.258
 C2 #7      H2 #13         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #7      H3 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #8      C4 #9          1    1     0      1.524    1.508    0.016     0.075     4.258
 C3 #8      H4 #15         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #8      H5 #16         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #9      C5 #10         1    1     0      1.524    1.508    0.016     0.074     4.258
 C4 #9      H6 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #9      H7 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #10     C6 #11         1    1     0      1.528    1.508    0.020     0.121     4.258
 C5 #10     H8 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #10     H9 #20         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #11     H10 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #11     H11 #22        1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     1.4906


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  P1 #3      CL2   12   25   12    0     103.612     99.224      4.388      0.533      1.303
 CL1  P1 #3      O1    12   25   32    0     111.991    106.320      5.671      0.884      1.305
 CL1  P1 #3      C1    12   25    1    0     108.232     98.890      9.342      2.110      1.180
 CL2  P1 #3      O1    12   25   32    0     111.259    106.320      4.939      0.674      1.305
 CL2  P1 #3      C1    12   25    1    0     105.718     98.890      6.828      1.149      1.180
 O1   P1 #3      C1    32   25    1    0     115.213    107.891      7.322      1.323      1.186
 C1   O2 #5      H1     1    6   21    0     108.712    106.503      2.209      0.083      0.793
 P1   C1 #6      O2    25    1    6    0     108.554    103.598      4.956      0.609      1.171
 P1   C1 #6      C2    25    1    1    0     111.009    112.356     -1.347      0.032      0.803
 P1   C1 #6      C6    25    1    1    0     110.921    112.356     -1.435      0.037      0.803
 O2   C1 #6      C2     6    1    1    0     108.498    108.133      0.365      0.003      0.992
 O2   C1 #6      C6     6    1    1    0     107.629    108.133     -0.504      0.006      0.992
 C2   C1 #6      C6     1    1    1    0     110.122    109.608      0.514      0.005      0.851
 C1   C2 #7      C3     1    1    1    0     112.879    109.608      3.271      0.195      0.851
 C1   C2 #7      H2     1    1    5    0     109.403    110.549     -1.146      0.018      0.636
 C1   C2 #7      H3     1    1    5    0     110.112    110.549     -0.437      0.003      0.636
 C3   C2 #7      H2     1    1    5    0     109.313    110.549     -1.236      0.021      0.636
 C3   C2 #7      H3     1    1    5    0     108.218    110.549     -2.331      0.077      0.636
 H2   C2 #7      H3     5    1    5    0     106.722    108.836     -2.114      0.051      0.516
 C2   C3 #8      C4     1    1    1    0     111.546    109.608      1.938      0.069      0.851
 C2   C3 #8      H4     1    1    5    0     109.739    110.549     -0.810      0.009      0.636
 C2   C3 #8      H5     1    1    5    0     109.517    110.549     -1.032      0.015      0.636
 C4   C3 #8      H4     1    1    5    0     109.574    110.549     -0.975      0.013      0.636
 C4   C3 #8      H5     1    1    5    0     109.571    110.549     -0.978      0.013      0.636
 H4   C3 #8      H5     5    1    5    0     106.776    108.836     -2.060      0.049      0.516
 C3   C4 #9      C5     1    1    1    0     111.422    109.608      1.814      0.061      0.851
 C3   C4 #9      H6     1    1    5    0     109.471    110.549     -1.078      0.016      0.636
 C3   C4 #9      H7     1    1    5    0     109.718    110.549     -0.831      0.010      0.636
 C5   C4 #9      H6     1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 C5   C4 #9      H7     1    1    5    0     109.714    110.549     -0.835      0.010      0.636
 H6   C4 #9      H7     5    1    5    0     106.947    108.836     -1.889      0.041      0.516
 C4   C5 #10     C6     1    1    1    0     111.675    109.608      2.067      0.079      0.851
 C4   C5 #10     H8     1    1    5    0     109.579    110.549     -0.970      0.013      0.636
 C4   C5 #10     H9     1    1    5    0     109.514    110.549     -1.035      0.015      0.636
 C6   C5 #10     H8     1    1    5    0     109.503    110.549     -1.046      0.015      0.636
 C6   C5 #10     H9     1    1    5    0     109.701    110.549     -0.848      0.010      0.636
 H8   C5 #10     H9     5    1    5    0     106.743    108.836     -2.093      0.050      0.516
 C1   C6 #11     C5     1    1    1    0     112.955    109.608      3.347      0.204      0.851
 C1   C6 #11     H10    1    1    5    0     110.017    110.549     -0.532      0.004      0.636
 C1   C6 #11     H11    1    1    5    0     109.414    110.549     -1.135      0.018      0.636
 C5   C6 #11     H10    1    1    5    0     108.047    110.549     -2.502      0.089      0.636
 C5   C6 #11     H11    1    1    5    0     109.374    110.549     -1.175      0.019      0.636
 H10  C6 #11     H11    5    1    5    0     106.843    108.836     -1.993      0.046      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.6976


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  P1 #3      CL2   12   25   12    0     103.612      4.388     -0.020     -0.055      0.250
 CL2  P1 #3      CL1   12   25   12    0     103.612      4.388     -0.014     -0.039      0.250
 CL1  P1 #3      O1    12   25   32    0     111.991      5.671     -0.020     -0.071      0.250
 O1   P1 #3      CL1   32   25   12    0     111.991      5.671     -0.008     -0.028      0.250
 CL1  P1 #3      C1    12   25    1    0     108.232      9.342     -0.020     -0.116      0.250
 C1   P1 #3      CL1    1   25   12    0     108.232      9.342      0.021      0.122      0.250
 CL2  P1 #3      O1    12   25   32    0     111.259      4.939     -0.014     -0.044      0.250
 O1   P1 #3      CL2   32   25   12    0     111.259      4.939     -0.008     -0.024      0.250
 CL2  P1 #3      C1    12   25    1    0     105.718      6.828     -0.014     -0.061      0.250
 C1   P1 #3      CL2    1   25   12    0     105.718      6.828      0.021      0.090      0.250
 O1   P1 #3      C1    32   25    1    0     115.213      7.322     -0.008     -0.043      0.300
 C1   P1 #3      O1     1   25   32    0     115.213      7.322      0.021      0.115      0.300
 C1   O2 #5      H1     1    6   21    0     108.712      2.209      0.026      0.037      0.256
 H1   O2 #5      C1    21    6    1    0     108.712      2.209      0.004      0.003      0.143
 P1   C1 #6      O2    25    1    6    0     108.554      4.956      0.021      0.130      0.500
 O2   C1 #6      P1     6    1   25    0     108.554      4.956      0.026      0.098      0.300
 P1   C1 #6      C2    25    1    1    0     111.009     -1.347      0.021     -0.035      0.500
 C2   C1 #6      P1     1    1   25    0     111.009     -1.347      0.032     -0.032      0.300
 P1   C1 #6      C6    25    1    1    0     110.921     -1.435      0.021     -0.038      0.500
 C6   C1 #6      P1     1    1   25    0     110.921     -1.435      0.030     -0.033      0.300
 O2   C1 #6      C2     6    1    1    0     108.498      0.365      0.026      0.010      0.417
 C2   C1 #6      O2     1    1    6    0     108.498      0.365      0.032      0.005      0.173
 O2   C1 #6      C6     6    1    1    0     107.629     -0.504      0.026     -0.014      0.417
 C6   C1 #6      O2     1    1    6    0     107.629     -0.504      0.030     -0.007      0.173
 C2   C1 #6      C6     1    1    1    0     110.122      0.514      0.032      0.008      0.206
 C6   C1 #6      C2     1    1    1    0     110.122      0.514      0.030      0.008      0.206
 C1   C2 #7      C3     1    1    1    0     112.879      3.271      0.032      0.054      0.206
 C3   C2 #7      C1     1    1    1    0     112.879      3.271      0.020      0.033      0.206
 C1   C2 #7      H2     1    1    5    0     109.403     -1.146      0.032     -0.021      0.227
 H2   C2 #7      C1     5    1    1    0     109.403     -1.146      0.004     -0.001      0.070
 C1   C2 #7      H3     1    1    5    0     110.112     -0.437      0.032     -0.008      0.227
 H3   C2 #7      C1     5    1    1    0     110.112     -0.437      0.003      0.000      0.070
 C3   C2 #7      H2     1    1    5    0     109.313     -1.236      0.020     -0.014      0.227
 H2   C2 #7      C3     5    1    1    0     109.313     -1.236      0.004     -0.001      0.070
 C3   C2 #7      H3     1    1    5    0     108.218     -2.331      0.020     -0.026      0.227
 H3   C2 #7      C3     5    1    1    0     108.218     -2.331      0.003     -0.001      0.070
 H2   C2 #7      H3     5    1    5    0     106.722     -2.114      0.004     -0.002      0.115
 H3   C2 #7      H2     5    1    5    0     106.722     -2.114      0.003     -0.002      0.115
 C2   C3 #8      C4     1    1    1    0     111.546      1.938      0.020      0.020      0.206
 C4   C3 #8      C2     1    1    1    0     111.546      1.938      0.016      0.016      0.206
 C2   C3 #8      H4     1    1    5    0     109.739     -0.810      0.020     -0.009      0.227
 H4   C3 #8      C2     5    1    1    0     109.739     -0.810      0.004     -0.001      0.070
 C2   C3 #8      H5     1    1    5    0     109.517     -1.032      0.020     -0.012      0.227
 H5   C3 #8      C2     5    1    1    0     109.517     -1.032      0.003     -0.001      0.070
 C4   C3 #8      H4     1    1    5    0     109.574     -0.975      0.016     -0.009      0.227
 H4   C3 #8      C4     5    1    1    0     109.574     -0.975      0.004     -0.001      0.070
 C4   C3 #8      H5     1    1    5    0     109.571     -0.978      0.016     -0.009      0.227
 H5   C3 #8      C4     5    1    1    0     109.571     -0.978      0.003     -0.001      0.070
 H4   C3 #8      H5     5    1    5    0     106.776     -2.060      0.004     -0.002      0.115
 H5   C3 #8      H4     5    1    5    0     106.776     -2.060      0.003     -0.002      0.115
 C3   C4 #9      C5     1    1    1    0     111.422      1.814      0.016      0.015      0.206
 C5   C4 #9      C3     1    1    1    0     111.422      1.814      0.016      0.015      0.206
 C3   C4 #9      H6     1    1    5    0     109.471     -1.078      0.016     -0.010      0.227
 H6   C4 #9      C3     5    1    1    0     109.471     -1.078      0.004     -0.001      0.070
 C3   C4 #9      H7     1    1    5    0     109.718     -0.831      0.016     -0.008      0.227
 H7   C4 #9      C3     5    1    1    0     109.718     -0.831      0.003      0.000      0.070
 C5   C4 #9      H6     1    1    5    0     109.463     -1.086      0.016     -0.010      0.227
 H6   C4 #9      C5     5    1    1    0     109.463     -1.086      0.004     -0.001      0.070
 C5   C4 #9      H7     1    1    5    0     109.714     -0.835      0.016     -0.008      0.227
 H7   C4 #9      C5     5    1    1    0     109.714     -0.835      0.003      0.000      0.070
 H6   C4 #9      H7     5    1    5    0     106.947     -1.889      0.004     -0.002      0.115
 H7   C4 #9      H6     5    1    5    0     106.947     -1.889      0.003     -0.002      0.115
 C4   C5 #10     C6     1    1    1    0     111.675      2.067      0.016      0.017      0.206
 C6   C5 #10     C4     1    1    1    0     111.675      2.067      0.020      0.022      0.206
 C4   C5 #10     H8     1    1    5    0     109.579     -0.970      0.016     -0.009      0.227
 H8   C5 #10     C4     5    1    1    0     109.579     -0.970      0.003     -0.001      0.070
 C4   C5 #10     H9     1    1    5    0     109.514     -1.035      0.016     -0.009      0.227
 H9   C5 #10     C4     5    1    1    0     109.514     -1.035      0.004     -0.001      0.070
 C6   C5 #10     H8     1    1    5    0     109.503     -1.046      0.020     -0.012      0.227
 H8   C5 #10     C6     5    1    1    0     109.503     -1.046      0.003     -0.001      0.070
 C6   C5 #10     H9     1    1    5    0     109.701     -0.848      0.020     -0.010      0.227
 H9   C5 #10     C6     5    1    1    0     109.701     -0.848      0.004     -0.001      0.070
 H8   C5 #10     H9     5    1    5    0     106.743     -2.093      0.003     -0.002      0.115
 H9   C5 #10     H8     5    1    5    0     106.743     -2.093      0.004     -0.002      0.115
 C1   C6 #11     C5     1    1    1    0     112.955      3.347      0.030      0.052      0.206
 C5   C6 #11     C1     1    1    1    0     112.955      3.347      0.020      0.035      0.206
 C1   C6 #11     H10    1    1    5    0     110.017     -0.532      0.030     -0.009      0.227
 H10  C6 #11     C1     5    1    1    0     110.017     -0.532      0.003      0.000      0.070
 C1   C6 #11     H11    1    1    5    0     109.414     -1.135      0.030     -0.019      0.227
 H11  C6 #11     C1     5    1    1    0     109.414     -1.135      0.004     -0.001      0.070
 C5   C6 #11     H10    1    1    5    0     108.047     -2.502      0.020     -0.029      0.227
 H10  C6 #11     C5     5    1    1    0     108.047     -2.502      0.003     -0.001      0.070
 C5   C6 #11     H11    1    1    5    0     109.374     -1.175      0.020     -0.014      0.227
 H11  C6 #11     C5     5    1    1    0     109.374     -1.175      0.004     -0.001      0.070
 H10  C6 #11     H11    5    1    5    0     106.843     -1.993      0.003     -0.002      0.115
 H11  C6 #11     H10    5    1    5    0     106.843     -1.993      0.004     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0211


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  P1 #3      C1 #6      O2       12  25   1   6     0      58.220     0.001   0.000   0.000   0.300
 CL1  P1 #3      C1 #6      C2       12  25   1   1     0     177.391     0.001   0.000   0.000   0.300
 CL1  P1 #3      C1 #6      C6       12  25   1   1     0     -59.835     0.000   0.000   0.000   0.300
 CL2  P1 #3      C1 #6      O2       12  25   1   6     0     -52.274     0.012   0.000   0.000   0.300
 CL2  P1 #3      C1 #6      C2       12  25   1   1     0      66.897     0.010   0.000   0.000   0.300
 CL2  P1 #3      C1 #6      C6       12  25   1   1     0    -170.329     0.019   0.000   0.000   0.300
 P1   C1 #6      O2 #5      H1       25   1   6  21     0      65.327     0.004   0.000   0.000   0.200
 P1   C1 #6      C2 #7      C3       25   1   1   1     0     175.874     0.003   0.000   0.000   0.300
 P1   C1 #6      C2 #7      H2       25   1   1   5     0      53.921     0.007   0.000   0.000   0.295
 P1   C1 #6      C2 #7      H3       25   1   1   5     0     -63.069     0.002   0.000   0.000   0.295
 P1   C1 #6      C6 #11     C5       25   1   1   1     0    -175.703     0.004   0.000   0.000   0.300
 P1   C1 #6      C6 #11     H10      25   1   1   5     0      63.475     0.002   0.000   0.000   0.295
 P1   C1 #6      C6 #11     H11      25   1   1   5     0     -53.613     0.008   0.000   0.000   0.295
 O1   P1 #3      C1 #6      O2       32  25   1   6     0    -175.561     0.004   0.000   0.000   0.300
 O1   P1 #3      C1 #6      C2       32  25   1   1     0     -56.390     0.202   0.000   0.288   0.218
 O1   P1 #3      C1 #6      C6       32  25   1   1     0      66.384     0.248   0.000   0.288   0.218
 O2   C1 #6      C2 #7      C3        6   1   1   1     0     -64.922     0.959  -0.688   1.757   0.477
 O2   C1 #6      C2 #7      H2        6   1   1   5     0     173.125     0.022  -0.654   1.072   0.279
 O2   C1 #6      C2 #7      H3        6   1   1   5     0      56.135     0.233  -0.654   1.072   0.279
 O2   C1 #6      C6 #11     C5        6   1   1   1     0      65.682     0.984  -0.688   1.757   0.477
 O2   C1 #6      C6 #11     H10       6   1   1   5     0     -55.141     0.212  -0.654   1.072   0.279
 O2   C1 #6      C6 #11     H11       6   1   1   5     0    -172.228     0.028  -0.654   1.072   0.279
 C1   C2 #7      C3 #8      C4        1   1   1   1     0     -54.604     0.540   0.103   0.681   0.332
 C1   C2 #7      C3 #8      H4        1   1   1   5     0      67.020    -0.081   0.639  -0.630   0.264
 C1   C2 #7      C3 #8      H5        1   1   1   5     0    -176.074     0.001   0.639  -0.630   0.264
 C1   C6 #11     C5 #10     C4        1   1   1   1     0      54.219     0.537   0.103   0.681   0.332
 C1   C6 #11     C5 #10     H8        1   1   1   5     0     175.774     0.001   0.639  -0.630   0.264
 C1   C6 #11     C5 #10     H9        1   1   1   5     0     -67.390    -0.085   0.639  -0.630   0.264
 C2   C1 #6      O2 #5      H1        1   1   6  21     0     -55.408     0.186   0.000   0.270   0.237
 C2   C1 #6      C6 #11     C5        1   1   1   1     0     -52.416     0.523   0.103   0.681   0.332
 C2   C1 #6      C6 #11     H10       1   1   1   5     0    -173.239     0.002   0.639  -0.630   0.264
 C2   C1 #6      C6 #11     H11       1   1   1   5     0      69.674    -0.107   0.639  -0.630   0.264
 C2   C3 #8      C4 #9      C5        1   1   1   1     0      54.806     0.542   0.103   0.681   0.332
 C2   C3 #8      C4 #9      H6        1   1   1   5     0     -66.415    -0.074   0.639  -0.630   0.264
 C2   C3 #8      C4 #9      H7        1   1   1   5     0     176.511     0.000   0.639  -0.630   0.264
 C3   C2 #7      C1 #6      C6        1   1   1   1     0      52.639     0.525   0.103   0.681   0.332
 C3   C4 #9      C5 #10     C6        1   1   1   1     0     -54.614     0.541   0.103   0.681   0.332
 C3   C4 #9      C5 #10     H8        1   1   1   5     0    -176.126     0.001   0.639  -0.630   0.264
 C3   C4 #9      C5 #10     H9        1   1   1   5     0      67.103    -0.082   0.639  -0.630   0.264
 C4   C3 #8      C2 #7      H2        1   1   1   5     0      67.400    -0.085   0.639  -0.630   0.264
 C4   C3 #8      C2 #7      H3        1   1   1   5     0    -176.731     0.000   0.639  -0.630   0.264
 C4   C5 #10     C6 #11     H10       1   1   1   5     0     176.156     0.001   0.639  -0.630   0.264
 C4   C5 #10     C6 #11     H11       1   1   1   5     0     -67.893    -0.090   0.639  -0.630   0.264
 C5   C4 #9      C3 #8      H4        1   1   1   5     0     -66.914    -0.080   0.639  -0.630   0.264
 C5   C4 #9      C3 #8      H5        1   1   1   5     0     176.245     0.001   0.639  -0.630   0.264
 C6   C1 #6      O2 #5      H1        1   1   6  21     0    -174.548     0.007   0.000   0.270   0.237
 C6   C1 #6      C2 #7      H2        1   1   1   5     0     -69.314    -0.104   0.639  -0.630   0.264
 C6   C1 #6      C2 #7      H3        1   1   1   5     0     173.696     0.001   0.639  -0.630   0.264
 C6   C5 #10     C4 #9      H6        1   1   1   5     0      66.611    -0.077   0.639  -0.630   0.264
 C6   C5 #10     C4 #9      H7        1   1   1   5     0    -176.322     0.001   0.639  -0.630   0.264
 H2   C2 #7      C3 #8      H4        5   1   1   5     0    -170.976    -0.015   0.284  -1.386   0.314
 H2   C2 #7      C3 #8      H5        5   1   1   5     0     -54.070    -0.676   0.284  -1.386   0.314
 H3   C2 #7      C3 #8      H4        5   1   1   5     0     -55.107    -0.704   0.284  -1.386   0.314
 H3   C2 #7      C3 #8      H5        5   1   1   5     0      61.799    -0.867   0.284  -1.386   0.314
 H4   C3 #8      C4 #9      H6        5   1   1   5     0     171.865    -0.012   0.284  -1.386   0.314
 H4   C3 #8      C4 #9      H7        5   1   1   5     0      54.791    -0.696   0.284  -1.386   0.314
 H5   C3 #8      C4 #9      H6        5   1   1   5     0      55.024    -0.702   0.284  -1.386   0.314
 H5   C3 #8      C4 #9      H7        5   1   1   5     0     -62.050    -0.872   0.284  -1.386   0.314
 H6   C4 #9      C5 #10     H8        5   1   1   5     0     -54.900    -0.699   0.284  -1.386   0.314
 H6   C4 #9      C5 #10     H9        5   1   1   5     0    -171.672    -0.013   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H8        5   1   1   5     0      62.167    -0.875   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H9        5   1   1   5     0     -54.605    -0.691   0.284  -1.386   0.314
 H8   C5 #10     C6 #11     H10       5   1   1   5     0     -62.289    -0.877   0.284  -1.386   0.314
 H8   C5 #10     C6 #11     H11       5   1   1   5     0      53.662    -0.665   0.284  -1.386   0.314
 H9   C5 #10     C6 #11     H10       5   1   1   5     0      54.546    -0.689   0.284  -1.386   0.314
 H9   C5 #10     C6 #11     H11       5   1   1   5     0     170.498    -0.017   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -3.5557


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    67.286     7.456    27.861   -20.404    59.136     0.694

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #5      CL1 #1      3.356    0.093    0.756   -0.663   15.714  3.866  0.132 
 O2 #5      CL2 #2      3.226    0.337    1.191   -0.854   16.335  3.866  0.132 
 O2 #5      O1 #4       4.002   -0.056    0.018   -0.075   29.254  3.590  0.076 
 C2 #7      CL1 #1      4.495   -0.099    0.031   -0.130    0.000  4.017  0.136 
 C2 #7      CL2 #2      3.492    0.089    0.766   -0.677    0.000  4.017  0.136 
 C2 #7      O1 #4       3.300    0.044    0.387   -0.343    0.000  3.795  0.069 
 C3 #8      CL2 #2      4.886   -0.065    0.010   -0.075    0.000  4.017  0.136 
 C3 #8      P1 #3       4.182   -0.107    0.044   -0.150    0.000  3.842  0.131 
 C3 #8      O2 #5       2.990    0.468    1.080   -0.612    0.000  3.771  0.068 
 C4 #9      P1 #3       4.660   -0.063    0.010   -0.074    0.000  3.842  0.131 
 C4 #9      O2 #5       3.566   -0.058    0.137   -0.196    0.000  3.771  0.068 
 C4 #9      C1 #6       2.984    0.918    1.734   -0.817    0.000  3.938  0.068 
 C5 #10     CL1 #1      4.886   -0.065    0.010   -0.075    0.000  4.017  0.136 
 C5 #10     P1 #3       4.181   -0.107    0.044   -0.151    0.000  3.842  0.131 
 C5 #10     O2 #5       2.982    0.490    1.112   -0.623    0.000  3.771  0.068 
 C5 #10     C2 #7       2.947    1.086    1.971   -0.885    0.000  3.938  0.068 
 C6 #11     CL1 #1      3.461    0.132    0.849   -0.717    0.000  4.017  0.136 
 C6 #11     CL2 #2      4.453   -0.103    0.036   -0.138    0.000  4.017  0.136 
 C6 #11     O1 #4       3.386   -0.005    0.285   -0.290    0.000  3.795  0.069 
 C6 #11     C3 #8       2.948    1.081    1.964   -0.883    0.000  3.938  0.068 
 H1 #12     CL2 #2      2.728   -0.032    0.026   -0.058  -15.112  2.681  0.032 
 H1 #12     P1 #3       2.829   -0.003    0.281   -0.284   46.092  3.174  0.067 
 H1 #12     C2 #7       2.549    0.307    0.643   -0.336    0.000  3.276  0.033 
 H1 #12     C3 #8       3.238   -0.033    0.038   -0.071    0.000  3.276  0.033 
 H1 #12     C6 #11      3.262   -0.033    0.035   -0.068    0.000  3.276  0.033 
 H2 #13     CL2 #2      3.816   -0.051    0.037   -0.088    0.000  3.713  0.053 
 H2 #13     P1 #3       2.910    0.117    0.483   -0.366    0.000  3.449  0.061 
 H2 #13     O1 #4       2.884    0.042    0.232   -0.189    0.000  3.368  0.034 
 H2 #13     O2 #5       3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H2 #13     C4 #9       2.821    0.233    0.506   -0.273    0.000  3.599  0.028 
 H2 #13     C5 #10      3.382   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H2 #13     C6 #11      2.832    0.219    0.484   -0.265    0.000  3.599  0.028 
 H3 #14     CL2 #2      3.013    0.242    0.650   -0.408    0.000  3.713  0.053 
 H3 #14     P1 #3       3.001    0.037    0.337   -0.300    0.000  3.449  0.061 
 H3 #14     O1 #4       3.614   -0.030    0.014   -0.043    0.000  3.368  0.034 
 H3 #14     O2 #5       2.647    0.228    0.538   -0.310    0.000  3.325  0.035 
 H3 #14     C4 #9       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H3 #14     C6 #11      3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H3 #14     H1 #12      2.346    0.046    0.177   -0.131    0.000  2.792  0.021 
 H4 #15     O2 #5       2.726    0.132    0.389   -0.256    0.000  3.325  0.035 
 H4 #15     C1 #6       2.858    0.189    0.439   -0.250    0.000  3.599  0.028 
 H4 #15     C5 #10      2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H4 #15     C6 #11      3.376   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H4 #15     H1 #12      2.870   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H4 #15     H2 #13      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H4 #15     H3 #14      2.437    0.079    0.235   -0.156    0.000  2.970  0.022 
 H5 #16     C1 #6       3.495   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H5 #16     C5 #10      3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H5 #16     H2 #13      2.445    0.075    0.228   -0.153    0.000  2.970  0.022 
 H5 #16     H3 #14      2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H6 #17     C1 #6       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H6 #17     C2 #7       2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H6 #17     C6 #11      2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H6 #17     H2 #13      2.669   -0.005    0.082   -0.087    0.000  2.970  0.022 
 H6 #17     H4 #15      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #17     H5 #16      2.450    0.071    0.222   -0.151    0.000  2.970  0.022 
 H7 #18     C2 #7       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H7 #18     C6 #11      3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H7 #18     H4 #15      2.453    0.070    0.219   -0.150    0.000  2.970  0.022 
 H7 #18     H5 #16      2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H8 #19     C1 #6       3.495   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H8 #19     C3 #8       3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H8 #19     H6 #17      2.450    0.072    0.223   -0.151    0.000  2.970  0.022 
 H8 #19     H7 #18      2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H9 #20     O2 #5       2.720    0.139    0.399   -0.260    0.000  3.325  0.035 
 H9 #20     C1 #6       2.861    0.185    0.434   -0.249    0.000  3.599  0.028 
 H9 #20     C2 #7       3.378   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H9 #20     C3 #8       2.815    0.240    0.516   -0.276    0.000  3.599  0.028 
 H9 #20     H4 #15      2.669   -0.005    0.082   -0.086    0.000  2.970  0.022 
 H9 #20     H6 #17      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9 #20     H7 #18      2.450    0.071    0.222   -0.151    0.000  2.970  0.022 
 H10 #21    CL1 #1      2.977    0.300    0.740   -0.440    0.000  3.713  0.053 
 H10 #21    P1 #3       3.000    0.038    0.338   -0.300    0.000  3.449  0.061 
 H10 #21    O2 #5       2.619    0.271    0.602   -0.332    0.000  3.325  0.035 
 H10 #21    C2 #7       3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H10 #21    C4 #9       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H10 #21    H8 #19      2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H10 #21    H9 #20      2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 H11 #22    CL1 #1      3.714   -0.053    0.052   -0.105    0.000  3.713  0.053 
 H11 #22    P1 #3       2.904    0.124    0.495   -0.371    0.000  3.449  0.061 
 H11 #22    O1 #4       2.986    0.002    0.153   -0.151    0.000  3.368  0.034 
 H11 #22    O2 #5       3.356   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H11 #22    C2 #7       2.835    0.215    0.479   -0.264    0.000  3.599  0.028 
 H11 #22    C3 #8       3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H11 #22    C4 #9       2.828    0.224    0.491   -0.268    0.000  3.599  0.028 
 H11 #22    H2 #13      2.706   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H11 #22    H6 #17      2.680   -0.007    0.078   -0.084    0.000  2.970  0.022 
 H11 #22    H8 #19      2.443    0.076    0.229   -0.153    0.000  2.970  0.022 
 H11 #22    H9 #20      3.060   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JELREX

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    N1 #2        67    C1 #3         3    C2 #4         3
 O2 #5         7    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    N2 #12       38
 C9 #13       37    N3 #14       38    C10 #15      37    C11 #16      37
 C12 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OXN    N1 #2       N2OX   C1 #3       C=N    C2 #4       C=OR
 O2 #5       O=CR   C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     N2 #12      NPYD
 C9 #13      CB     N3 #14      NPYD   C10 #15     CB     C11 #16     CB  
 C12 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.633    N1 #2      0.657    C1 #3     -0.082    C2 #4      0.484
 O2 #5     -0.570    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.028    C8 #11     0.086    N2 #12    -0.620
 C9 #13     0.706    N3 #14    -0.620    C10 #15    0.160    C11 #16   -0.150
 C12 #17    0.160    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 O2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    N2 #12     0.000
 C9 #13     0.000    N3 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -14.54886
 
 Bond Stretching          1.92111
 Angle Bending           23.35781
 Out-of-Plane Bending     0.06757
 Stretch-Bend            -1.09581
 Bond Torsion
     Rotatable Bonds      6.18206
     Ring Bonds           0.06723
     Total Torsion        6.24929
 Nonbonded
     vdW Repulsion       53.96899
     vdW Attraction     -26.31055
     Net vdW             27.65844
 Electrostatic          -72.70728
 
     RMS gradient =  2.39E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #2         32   67     0      1.268    1.269   -0.001     0.000     7.926
 N1 #2      C1 #3         67    3     0      1.305    1.304    0.001     0.000     8.217
 N1 #2      C7 #10        67   37     1      1.437    1.430    0.007     0.015     4.725
 C1 #3      C2 #4          3    3     1      1.493    1.489    0.004     0.005     4.418
 C1 #3      C9 #13         3   37     1      1.425    1.457   -0.032     0.361     4.488
 C2 #4      O2 #5          3    7     0      1.206    1.222   -0.016     0.244    12.950
 C2 #4      C8 #11         3   37     1      1.455    1.457   -0.002     0.001     4.488
 C3 #6      C4 #7         37   37     0      1.398    1.374    0.024     0.228     5.573
 C3 #6      C8 #11        37   37     0      1.378    1.374    0.004     0.005     5.573
 C3 #6      H1 #18        37    5     0      1.085    1.084    0.001     0.000     5.306
 C4 #7      C5 #8         37   37     0      1.412    1.374    0.038     0.549     5.573
 C4 #7      H2 #19        37    5     0      1.089    1.084    0.005     0.008     5.306
 C5 #8      C6 #9         37   37     0      1.399    1.374    0.025     0.237     5.573
 C5 #8      H3 #20        37    5     0      1.089    1.084    0.005     0.009     5.306
 C6 #9      C7 #10        37   37     0      1.381    1.374    0.007     0.017     5.573
 C6 #9      H4 #21        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #10     C8 #11        37   37     0      1.385    1.374    0.011     0.048     5.573
 N2 #12     C9 #13        38   37     0      1.341    1.333    0.008     0.028     5.737
 N2 #12     C12 #17       38   37     0      1.345    1.333    0.012     0.061     5.737
 C9 #13     N3 #14        37   38     0      1.341    1.333    0.008     0.028     5.737
 N3 #14     C10 #15       38   37     0      1.345    1.333    0.012     0.060     5.737
 C10 #15    C11 #16       37   37     0      1.377    1.374    0.003     0.003     5.573
 C10 #15    H5 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 C11 #16    C12 #17       37   37     0      1.377    1.374    0.003     0.003     5.573
 C11 #16    H6 #23        37    5     0      1.081    1.084   -0.003     0.003     5.306
 C12 #17    H7 #24        37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     1.9211


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #2      C1    32   67    3    0     127.233    120.945      6.288      1.069      1.290
 O1   N1 #2      C7    32   67   37    1     123.289    120.019      3.270      0.284      1.240
 C1   N1 #2      C7     3   67   37    1     109.424    113.631     -4.207      0.448      1.122
 N1   C1 #3      C2    67    3    3    1     108.811    111.860     -3.049      0.233      1.119
 N1   C1 #3      C9    67    3   37    1     125.395    114.460     10.935      2.624      1.084
 C2   C1 #3      C9     3    3   37    2     125.791    114.949     10.842      2.220      0.932
 C1   C2 #4      O2     3    3    7    1     126.372    117.024      9.348      1.646      0.919
 C1   C2 #4      C8     3    3   37    2     105.773    114.949     -9.176      1.831      0.932
 O2   C2 #4      C8     7    3   37    1     127.814    119.968      7.846      0.936      0.734
 C4   C3 #6      C8    37   37   37    0     116.775    119.977     -3.202      0.154      0.669
 C4   C3 #6      H1    37   37    5    0     121.796    120.571      1.225      0.018      0.563
 C8   C3 #6      H1    37   37    5    0     121.429    120.571      0.858      0.009      0.563
 C3   C4 #7      C5    37   37   37    0     120.960    119.977      0.983      0.014      0.669
 C3   C4 #7      H2    37   37    5    0     119.667    120.571     -0.904      0.010      0.563
 C5   C4 #7      H2    37   37    5    0     119.373    120.571     -1.198      0.018      0.563
 C4   C5 #8      C6    37   37   37    0     121.047    119.977      1.070      0.017      0.669
 C4   C5 #8      H3    37   37    5    0     119.374    120.571     -1.197      0.018      0.563
 C6   C5 #8      H3    37   37    5    0     119.579    120.571     -0.992      0.012      0.563
 C5   C6 #9      C7    37   37   37    0     116.890    119.977     -3.087      0.143      0.669
 C5   C6 #9      H4    37   37    5    0     121.560    120.571      0.989      0.012      0.563
 C7   C6 #9      H4    37   37    5    0     121.551    120.571      0.980      0.012      0.563
 N1   C7 #10     C6    67   37   37    1     127.861    114.980     12.881      3.522      1.064
 N1   C7 #10     C8    67   37   37    1     110.254    114.980     -4.726      0.538      1.064
 C6   C7 #10     C8    37   37   37    0     121.884    119.977      1.907      0.053      0.669
 C2   C8 #11     C3     3   37   37    1     131.820    114.475     17.345      4.626      0.798
 C2   C8 #11     C7     3   37   37    1     105.734    114.475     -8.741      1.418      0.798
 C3   C8 #11     C7    37   37   37    0     122.444    119.977      2.467      0.088      0.669
 C9   N2 #12     C12   37   38   37    0     115.365    115.406     -0.041      0.000      1.085
 C1   C9 #13     N2     3   37   38    1     116.407    112.724      3.683      0.321      1.109
 C1   C9 #13     N3     3   37   38    1     117.056    112.724      4.332      0.442      1.109
 N2   C9 #13     N3    38   37   38    0     126.514    128.938     -2.424      0.095      0.725
 C9   N3 #14     C10   37   38   37    0     115.379    115.406     -0.027      0.000      1.085
 N3   C10 #15    C11   38   37   37    0     123.491    126.139     -2.648      0.093      0.596
 N3   C10 #15    H5    38   37    5    0     115.314    115.588     -0.274      0.001      0.693
 C11  C10 #15    H5    37   37    5    0     121.195    120.571      0.624      0.005      0.563
 C10  C11 #16    C12   37   37   37    0     115.744    119.977     -4.233      0.271      0.669
 C10  C11 #16    H6    37   37    5    0     122.124    120.571      1.553      0.029      0.563
 C12  C11 #16    H6    37   37    5    0     122.132    120.571      1.561      0.030      0.563
 N2   C12 #17    C11   38   37   37    0     123.500    126.139     -2.639      0.093      0.596
 N2   C12 #17    H7    38   37    5    0     115.320    115.588     -0.268      0.001      0.693
 C11  C12 #17    H7    37   37    5    0     121.180    120.571      0.609      0.005      0.563

     TOTAL ANGLE STRAIN ENERGY =    23.3578


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #2      C1    32   67    3    0     127.233      6.288     -0.001     -0.003      0.300
 C1   N1 #2      O1     3   67   32    0     127.233      6.288      0.001      0.002      0.300
 O1   N1 #2      C7    32   67   37    2     123.289      3.270     -0.001     -0.002      0.300
 C7   N1 #2      O1    37   67   32    2     123.289      3.270      0.007      0.017      0.300
 C1   N1 #2      C7     3   67   37    2     109.424     -4.207      0.001     -0.002      0.300
 C7   N1 #2      C1    37   67    3    2     109.424     -4.207      0.007     -0.022      0.300
 N1   C1 #3      C2    67    3    3    1     108.811     -3.049      0.001     -0.001      0.300
 C2   C1 #3      N1     3    3   67    1     108.811     -3.049      0.004     -0.010      0.300
 N1   C1 #3      C9    67    3   37    1     125.395     10.935      0.001      0.004      0.300
 C9   C1 #3      N1    37    3   67    1     125.395     10.935     -0.032     -0.267      0.300
 C2   C1 #3      C9     3    3   37    3     125.791     10.842      0.004      0.034      0.300
 C9   C1 #3      C2    37    3    3    3     125.791     10.842     -0.032     -0.265      0.300
 C1   C2 #4      O2     3    3    7    1     126.372      9.348      0.004     -0.009     -0.093
 O2   C2 #4      C1     7    3    3    1     126.372      9.348     -0.016     -0.324      0.866
 C1   C2 #4      C8     3    3   37    3     105.773     -9.176      0.004     -0.029      0.300
 C8   C2 #4      C1    37    3    3    3     105.773     -9.176     -0.002      0.014      0.300
 O2   C2 #4      C8     7    3   37    2     127.814      7.846     -0.016     -0.222      0.707
 C8   C2 #4      O2    37    3    7    2     127.814      7.846     -0.002      0.000      0.007
 C4   C3 #6      C8    37   37   37    0     116.775     -3.202      0.024      0.081     -0.411
 C8   C3 #6      C4    37   37   37    0     116.775     -3.202      0.004      0.012     -0.411
 C4   C3 #6      H1    37   37    5    0     121.796      1.225      0.024      0.019      0.250
 H1   C3 #6      C4     5   37   37    0     121.796      1.225      0.001      0.001      0.279
 C8   C3 #6      H1    37   37    5    0     121.429      0.858      0.004      0.002      0.250
 H1   C3 #6      C8     5   37   37    0     121.429      0.858      0.001      0.000      0.279
 C3   C4 #7      C5    37   37   37    0     120.960      0.983      0.024     -0.025     -0.411
 C5   C4 #7      C3    37   37   37    0     120.960      0.983      0.038     -0.039     -0.411
 C3   C4 #7      H2    37   37    5    0     119.667     -0.904      0.024     -0.014      0.250
 H2   C4 #7      C3     5   37   37    0     119.667     -0.904      0.005     -0.003      0.279
 C5   C4 #7      H2    37   37    5    0     119.373     -1.198      0.038     -0.029      0.250
 H2   C4 #7      C5     5   37   37    0     119.373     -1.198      0.005     -0.004      0.279
 C4   C5 #8      C6    37   37   37    0     121.047      1.070      0.038     -0.042     -0.411
 C6   C5 #8      C4    37   37   37    0     121.047      1.070      0.025     -0.028     -0.411
 C4   C5 #8      H3    37   37    5    0     119.374     -1.197      0.038     -0.029      0.250
 H3   C5 #8      C4     5   37   37    0     119.374     -1.197      0.005     -0.004      0.279
 C6   C5 #8      H3    37   37    5    0     119.579     -0.992      0.025     -0.016      0.250
 H3   C5 #8      C6     5   37   37    0     119.579     -0.992      0.005     -0.003      0.279
 C5   C6 #9      C7    37   37   37    0     116.890     -3.087      0.025      0.079     -0.411
 C7   C6 #9      C5    37   37   37    0     116.890     -3.087      0.007      0.021     -0.411
 C5   C6 #9      H4    37   37    5    0     121.560      0.989      0.025      0.015      0.250
 H4   C6 #9      C5     5   37   37    0     121.560      0.989      0.002      0.001      0.279
 C7   C6 #9      H4    37   37    5    0     121.551      0.980      0.007      0.004      0.250
 H4   C6 #9      C7     5   37   37    0     121.551      0.980      0.002      0.001      0.279
 N1   C7 #10     C6    67   37   37    2     127.861     12.881      0.007      0.066      0.300
 C6   C7 #10     N1    37   37   67    2     127.861     12.881      0.007      0.064      0.300
 N1   C7 #10     C8    67   37   37    2     110.254     -4.726      0.007     -0.024      0.300
 C8   C7 #10     N1    37   37   67    2     110.254     -4.726      0.011     -0.039      0.300
 C6   C7 #10     C8    37   37   37    0     121.884      1.907      0.007     -0.013     -0.411
 C8   C7 #10     C6    37   37   37    0     121.884      1.907      0.011     -0.022     -0.411
 C2   C8 #11     C3     3   37   37    1     131.820     17.345     -0.002     -0.016      0.179
 C3   C8 #11     C2    37   37    3    1     131.820     17.345      0.004      0.035      0.217
 C2   C8 #11     C7     3   37   37    1     105.734     -8.741     -0.002      0.008      0.179
 C7   C8 #11     C2    37   37    3    1     105.734     -8.741      0.011     -0.052      0.217
 C3   C8 #11     C7    37   37   37    0     122.444      2.467      0.004     -0.009     -0.411
 C7   C8 #11     C3    37   37   37    0     122.444      2.467      0.011     -0.028     -0.411
 C9   N2 #12     C12   37   38   37    0     115.365     -0.041      0.008      0.000     -0.342
 C12  N2 #12     C9    37   38   37    0     115.365     -0.041      0.012      0.000     -0.342
 C1   C9 #13     N2     3   37   38    1     116.407      3.683     -0.032     -0.090      0.300
 N2   C9 #13     C1    38   37    3    1     116.407      3.683      0.008      0.023      0.300
 C1   C9 #13     N3     3   37   38    1     117.056      4.332     -0.032     -0.106      0.300
 N3   C9 #13     C1    38   37    3    1     117.056      4.332      0.008      0.027      0.300
 N2   C9 #13     N3    38   37   38    0     126.514     -2.424      0.008      0.026     -0.516
 N3   C9 #13     N2    38   37   38    0     126.514     -2.424      0.008      0.026     -0.516
 C9   N3 #14     C10   37   38   37    0     115.379     -0.027      0.008      0.000     -0.342
 C10  N3 #14     C9    37   38   37    0     115.379     -0.027      0.012      0.000     -0.342
 N3   C10 #15    C11   38   37   37    0     123.491     -2.648      0.012      0.038     -0.466
 C11  C10 #15    N3    37   37   38    0     123.491     -2.648      0.003      0.007     -0.424
 N3   C10 #15    H5    38   37    5    0     115.314     -0.274      0.012     -0.003      0.389
 H5   C10 #15    N3     5   37   38    0     115.314     -0.274      0.002      0.000      0.267
 C11  C10 #15    H5    37   37    5    0     121.195      0.624      0.003      0.001      0.250
 H5   C10 #15    C11    5   37   37    0     121.195      0.624      0.002      0.001      0.279
 C10  C11 #16    C12   37   37   37    0     115.744     -4.233      0.003      0.011     -0.411
 C12  C11 #16    C10   37   37   37    0     115.744     -4.233      0.003      0.011     -0.411
 C10  C11 #16    H6    37   37    5    0     122.124      1.553      0.003      0.002      0.250
 H6   C11 #16    C10    5   37   37    0     122.124      1.553     -0.003     -0.003      0.279
 C12  C11 #16    H6    37   37    5    0     122.132      1.561      0.003      0.003      0.250
 H6   C11 #16    C12    5   37   37    0     122.132      1.561     -0.003     -0.003      0.279
 N2   C12 #17    C11   38   37   37    0     123.500     -2.639      0.012      0.038     -0.466
 C11  C12 #17    N2    37   37   38    0     123.500     -2.639      0.003      0.007     -0.424
 N2   C12 #17    H7    38   37    5    0     115.320     -0.268      0.012     -0.003      0.389
 H7   C12 #17    N2     5   37   38    0     115.320     -0.268      0.002      0.000      0.267
 C11  C12 #17    H7    37   37    5    0     121.180      0.609      0.003      0.001      0.250
 H7   C12 #17    C11    5   37   37    0     121.180      0.609      0.002      0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0958


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C1   C7 #10        32 67  3 37        -2.463       0.009      0.070
 O1   N1   C7   C1 #3         32 67 37  3         2.346       0.008      0.070
 C1   N1   C7   O1 #1          3 67 37 32        -2.079       0.007      0.070
 N1   C1   C2   C9 #13        67  3  3 37         0.534       0.001      0.130
 N1   C1   C9   C2 #4         67  3 37  3        -0.620       0.001      0.130
 C2   C1   C9   N1 #2          3  3 37 67         0.624       0.001      0.130
 C1   C2   O2   C8 #11         3  3  7 37         2.099       0.013      0.130
 C1   C2   C8   O2 #5          3  3 37  7        -1.756       0.009      0.130
 O2   C2   C8   C1 #3          7  3 37  3         2.139       0.013      0.130
 C4   C3   C8   H1 #18        37 37 37  5         0.000       0.000      0.015
 C4   C3   H1   C8 #11        37 37  5 37         0.000       0.000      0.015
 C8   C3   H1   C4 #7         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H2 #19        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #20        37 37 37  5         0.000       0.000      0.015
 C4   C5   H3   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H4 #21        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #10        37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 N1   C7   C6   C8 #11        67 37 37 37         0.287       0.000      0.035
 N1   C7   C8   C6 #9         67 37 37 37        -0.242       0.000      0.035
 C6   C7   C8   N1 #2         37 37 37 67         0.267       0.000      0.035
 C2   C8   C3   C7 #10         3 37 37 37         0.530       0.000      0.027
 C2   C8   C7   C3 #6          3 37 37 37        -0.411       0.000      0.027
 C3   C8   C7   C2 #4         37 37 37  3         0.468       0.000      0.027
 C1   C9   N2   N3 #14         3 37 38 38        -1.443       0.002      0.035
 C1   C9   N3   N2 #12         3 37 38 38         1.451       0.002      0.035
 N2   C9   N3   C1 #3         38 37 38  3        -1.608       0.002      0.035
 N3   C10  C11  H5 #22        38 37 37  5        -0.088       0.000      0.046
 N3   C10  H5   C11 #16       38 37  5 37         0.081       0.000      0.046
 C11  C10  H5   N3 #14        37 37  5 38        -0.086       0.000      0.046
 C10  C11  C12  H6 #23        37 37 37  5        -0.067       0.000      0.015
 C10  C11  H6   C12 #17       37 37  5 37         0.071       0.000      0.015
 C12  C11  H6   C10 #15       37 37  5 37        -0.071       0.000      0.015
 N2   C12  C11  H7 #24        38 37 37  5         0.000       0.000      0.046
 N2   C12  H7   C11 #16       38 37  5 37         0.000       0.000      0.046
 C11  C12  H7   N2 #12        37 37  5 38         0.000       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0676


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #2      C1 #3      C2       32  67   3   3     0     177.617     0.021   0.000  12.000   0.000
 O1   N1 #2      C1 #3      C9       32  67   3  37     0      -1.727     0.011   0.000  12.000   0.000
 O1   N1 #2      C7 #10     C6       32  67  37  37     1       2.356     0.003   0.000   1.800   0.000
 O1   N1 #2      C7 #10     C8       32  67  37  37     1    -177.338     0.004   0.000   1.800   0.000
 N1   C1 #3      C2 #4      O2       67   3   3   7     1     177.290     0.001   0.000   0.600   0.000
 N1   C1 #3      C2 #4      C8       67   3   3  37     1      -0.529     0.000   0.000   0.600   0.000
 N1   C1 #3      C9 #13     N2       67   3  37  38     1     128.587     1.527   0.000   2.500   0.000
 N1   C1 #3      C9 #13     N3       67   3  37  38     1     -53.034     1.596   0.000   2.500   0.000
 N1   C7 #10     C6 #9      C5       67  37  37  37     0    -179.816     0.000   0.000   7.000   0.000
 N1   C7 #10     C6 #9      H4       67  37  37   5     0       0.170     0.000   0.000   7.000   0.000
 N1   C7 #10     C8 #11     C2       67  37  37   3     0      -0.500     0.001   0.000   7.000   0.000
 N1   C7 #10     C8 #11     C3       67  37  37  37     0     179.986     0.000   0.000   7.000   0.000
 C1   N1 #2      C7 #10     C6        3  67  37  37     1     179.869     0.000   0.000   1.800   0.000
 C1   N1 #2      C7 #10     C8        3  67  37  37     1       0.175     0.000   0.000   1.800   0.000
 C1   C2 #4      C8 #11     C3        3   3  37  37     1    -179.941     0.000   0.000   2.500   0.000
 C1   C2 #4      C8 #11     C7        3   3  37  37     1       0.610     0.000   0.000   2.500   0.000
 C1   C9 #13     N2 #12     C12       3  37  38  37     0     178.755     0.003   0.000   7.000   0.000
 C1   C9 #13     N3 #14     C10       3  37  38  37     0    -179.168     0.001   0.000   7.000   0.000
 C2   C1 #3      N1 #2      C7        3   3  67  37     0       0.229     0.000   0.000  12.000   0.000
 C2   C1 #3      C9 #13     N2        3   3  37  38     1     -50.648     1.495   0.000   2.500   0.000
 C2   C1 #3      C9 #13     N3        3   3  37  38     1     127.731     1.564   0.000   2.500   0.000
 C2   C8 #11     C3 #6      C4        3  37  37  37     0    -179.591     0.000   0.000   7.000   0.000
 C2   C8 #11     C3 #6      H1        3  37  37   5     0       0.381     0.000   0.000   7.000   0.000
 C2   C8 #11     C7 #10     C6        3  37  37  37     0     179.784     0.000   0.000   7.000   0.000
 O2   C2 #4      C1 #3      C9        7   3   3  37     1      -3.369     0.002   0.000   0.600   0.000
 O2   C2 #4      C8 #11     C3        7   3  37  37     1       2.282     0.004   0.000   2.256   0.000
 O2   C2 #4      C8 #11     C7        7   3  37  37     1    -177.167     0.006   0.000   2.256   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.030     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H3       37  37  37   5     0    -179.982     0.000   0.000   7.000   0.000
 C3   C8 #11     C7 #10     C6       37  37  37  37     0       0.271     0.000   0.000   7.000   0.000
 C4   C3 #6      C8 #11     C7       37  37  37  37     0      -0.220     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       0.009     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H4       37  37  37   5     0    -179.977     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      C8       37  37  37  37     0       0.072     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H1       37  37  37   5     0    -179.900     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0      -0.154     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H2       37  37  37   5     0    -179.945     0.000   0.000   7.000   0.000
 C7   N1 #2      C1 #3      C9       37  67   3  37     0    -179.115     0.003   0.000  12.000   0.000
 C7   C6 #9      C5 #8      H3       37  37  37   5     0    -179.980     0.000   0.000   7.000   0.000
 C7   C8 #11     C3 #6      H1       37  37  37   5     0     179.753     0.000   0.000   7.000   0.000
 C8   C2 #4      C1 #3      C9       37   3   3  37     1     178.812     0.000   0.000   0.600   0.000
 C8   C3 #6      C4 #7      H2       37  37  37   5     0    -179.953     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      H4       37  37  37   5     0     179.832     0.000   0.000   7.000   0.000
 N2   C9 #13     N3 #14     C10      38  37  38  37     0      -0.974     0.002   0.000   7.000   0.000
 N2   C12 #17    C11 #16    C10      38  37  37  37     0      -0.298     0.000   0.000   7.000   0.000
 N2   C12 #17    C11 #16    H6       38  37  37   5     0     179.781     0.000   0.000   7.000   0.000
 C9   N2 #12     C12 #17    C11      37  38  37  37     0       0.131     0.000   0.000   7.000   0.000
 C9   N2 #12     C12 #17    H7       37  38  37   5     0    -179.865     0.000   0.000   7.000   0.000
 C9   N3 #14     C10 #15    C11      37  38  37  37     0       0.751     0.001   0.000   7.000   0.000
 C9   N3 #14     C10 #15    H5       37  38  37   5     0    -179.346     0.001   0.000   7.000   0.000
 N3   C9 #13     N2 #12     C12      38  37  38  37     0       0.550     0.001   0.000   7.000   0.000
 N3   C10 #15    C11 #16    C12      38  37  37  37     0      -0.173     0.000   0.000   7.000   0.000
 N3   C10 #15    C11 #16    H6       38  37  37   5     0     179.748     0.000   0.000   7.000   0.000
 C10  C11 #16    C12 #17    H7       37  37  37   5     0     179.698     0.000   0.000   7.000   0.000
 C12  C11 #16    C10 #15    H5       37  37  37   5     0     179.930     0.000   0.000   7.000   0.000
 H1   C3 #6      C4 #7      H2        5  37  37   5     0       0.075     0.000   0.000   7.000   0.000
 H2   C4 #7      C5 #8      H3        5  37  37   5     0       0.044     0.000   0.000   7.000   0.000
 H3   C5 #8      C6 #9      H4        5  37  37   5     0       0.034     0.000   0.000   7.000   0.000
 H5   C10 #15    C11 #16    H6        5  37  37   5     0      -0.149     0.000   0.000   7.000   0.000
 H6   C11 #16    C12 #17    H7        5  37  37   5     0      -0.223     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.2493


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -38.867    27.658    53.969   -26.311   -72.707     6.182

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       3.520   -0.042    0.192   -0.234  -21.365  3.823  0.068 
 O2 #5      N1 #2       3.432   -0.052    0.174   -0.226  -26.789  3.686  0.071 
 C3 #6      N1 #2       3.630   -0.016    0.251   -0.268   -6.670  4.035  0.067 
 C3 #6      C1 #3       3.714   -0.026    0.227   -0.253    0.816  4.095  0.067 
 C3 #6      O2 #5       3.114    0.400    0.938   -0.538    6.730  3.916  0.061 
 C4 #7      N1 #2       4.173   -0.064    0.044   -0.108   -7.750  4.035  0.067 
 C4 #7      C1 #3       4.634   -0.046    0.013   -0.059    0.874  4.095  0.067 
 C4 #7      C2 #4       3.783   -0.043    0.181   -0.225   -4.716  4.095  0.067 
 C4 #7      O2 #5       4.473   -0.040    0.011   -0.051    6.277  3.916  0.061 
 C5 #8      O1 #1       4.360   -0.050    0.018   -0.068    7.149  3.955  0.064 
 C5 #8      N1 #2       3.749   -0.048    0.169   -0.217   -6.461  4.035  0.067 
 C5 #8      C1 #3       4.578   -0.049    0.016   -0.064    0.885  4.095  0.067 
 C5 #8      C2 #4       4.170   -0.066    0.053   -0.119   -5.711  4.095  0.067 
 C6 #9      O1 #1       2.981    0.940    1.744   -0.804    7.803  3.955  0.064 
 C6 #9      C1 #3       3.574    0.035    0.360   -0.325    0.847  4.095  0.067 
 C6 #9      C2 #4       3.593    0.024    0.337   -0.313   -4.961  4.095  0.067 
 C6 #9      C3 #6       2.853    3.224    4.848   -1.624    1.930  4.193  0.068 
 C7 #10     O2 #5       3.439    0.020    0.304   -0.284    1.139  3.916  0.061 
 C7 #10     C4 #7       2.752    4.591    6.634   -2.043    0.373  4.193  0.068 
 C8 #11     O1 #1       3.520   -0.001    0.274   -0.275   -3.807  3.955  0.064 
 C8 #11     C5 #8       2.746    4.687    6.759   -2.071   -1.152  4.193  0.068 
 N2 #12     O1 #1       3.964   -0.062    0.028   -0.090   32.464  3.680  0.074 
 N2 #12     N1 #2       3.447   -0.031    0.235   -0.267  -29.015  3.790  0.072 
 N2 #12     C2 #4       3.073    0.459    1.069   -0.610  -23.922  3.869  0.068 
 N2 #12     O2 #5       3.147    0.050    0.412   -0.363   36.707  3.624  0.072 
 N2 #12     C7 #10      4.488   -0.047    0.014   -0.061    1.270  3.995  0.065 
 N2 #12     C8 #11      4.356   -0.053    0.021   -0.074   -4.028  3.995  0.065 
 C9 #13     O1 #1       2.901    1.329    2.284   -0.955  -37.724  3.955  0.064 
 C9 #13     O2 #5       3.048    0.563    1.181   -0.618  -32.363  3.916  0.061 
 C9 #13     C7 #10      3.624    0.058    0.409   -0.351   -1.341  4.193  0.068 
 C9 #13     C8 #11      3.734   -0.002    0.287   -0.289    4.007  4.193  0.068 
 N3 #14     O1 #1       3.034    0.246    0.763   -0.516   42.255  3.680  0.074 
 N3 #14     N1 #2       2.969    0.601    1.300   -0.700  -33.602  3.790  0.072 
 N3 #14     C2 #4       3.622   -0.053    0.157   -0.210  -20.343  3.869  0.068 
 N3 #14     O2 #5       4.097   -0.050    0.015   -0.065   28.300  3.624  0.072 
 N3 #14     C7 #10      4.284   -0.056    0.026   -0.083    1.330  3.995  0.065 
 C10 #15    O1 #1       4.193   -0.058    0.030   -0.088   -7.927  3.955  0.064 
 C10 #15    N1 #2       4.256   -0.061    0.034   -0.095    8.106  4.035  0.067 
 C10 #15    C1 #3       3.571    0.036    0.363   -0.326   -0.905  4.095  0.067 
 C10 #15    N2 #12      2.720    3.098    4.660   -1.562   -8.921  3.995  0.065 
 C11 #16    C1 #3       4.105   -0.067    0.065   -0.132    0.985  4.095  0.067 
 C11 #16    C9 #13      2.680    5.842    8.253   -2.412   -9.662  4.193  0.068 
 C12 #17    N1 #2       4.595   -0.045    0.012   -0.057    7.516  4.035  0.067 
 C12 #17    C1 #3       3.566    0.040    0.369   -0.329   -0.906  4.095  0.067 
 C12 #17    C2 #4       4.355   -0.059    0.030   -0.089    5.835  4.095  0.067 
 C12 #17    O2 #5       4.292   -0.048    0.018   -0.067   -6.975  3.916  0.061 
 C12 #17    N3 #14      2.719    3.101    4.665   -1.563   -8.921  3.995  0.065 
 H1 #18     C2 #4       2.918    0.153    0.380   -0.228    6.090  3.633  0.027 
 H1 #18     O2 #5       3.014   -0.021    0.105   -0.126   -9.266  3.280  0.036 
 H1 #18     C5 #8       3.438   -0.009    0.084   -0.093   -1.606  3.793  0.025 
 H1 #18     C6 #9       3.938   -0.023    0.015   -0.038   -1.874  3.793  0.025 
 H1 #18     C7 #10      3.406   -0.005    0.094   -0.099   -0.303  3.793  0.025 
 H2 #19     C6 #9       3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H2 #19     C7 #10      3.840   -0.024    0.021   -0.045   -0.359  3.793  0.025 
 H2 #19     C8 #11      3.358    0.003    0.111   -0.109    0.945  3.793  0.025 
 H2 #19     H1 #18      2.509    0.040    0.169   -0.129    2.190  2.970  0.022 
 H3 #20     C3 #6       3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H3 #20     C7 #10      3.362    0.002    0.110   -0.108   -0.307  3.793  0.025 
 H3 #20     C8 #11      3.834   -0.024    0.021   -0.046    1.105  3.793  0.025 
 H3 #20     H2 #19      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #21     O1 #1       2.802    0.094    0.322   -0.228  -11.056  3.368  0.034 
 H4 #21     N1 #2       2.838    0.163    0.412   -0.249    8.498  3.526  0.030 
 H4 #21     C3 #6       3.939   -0.023    0.015   -0.038   -1.873  3.793  0.025 
 H4 #21     C4 #7       3.439   -0.009    0.084   -0.093   -1.606  3.793  0.025 
 H4 #21     C8 #11      3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H4 #21     H3 #20      2.505    0.042    0.173   -0.131    2.193  2.970  0.022 
 H5 #22     C9 #13      3.240    0.033    0.170   -0.137    8.018  3.793  0.025 
 H5 #22     C12 #17     3.338    0.007    0.120   -0.113    1.764  3.793  0.025 
 H6 #23     N2 #12      3.378   -0.032    0.042   -0.073   -6.757  3.450  0.032 
 H6 #23     C9 #13      3.762   -0.025    0.027   -0.052    9.229  3.793  0.025 
 H6 #23     N3 #14      3.377   -0.032    0.042   -0.073   -6.758  3.450  0.032 
 H6 #23     H5 #22      2.514    0.038    0.165   -0.128    2.185  2.970  0.022 
 H7 #24     C9 #13      3.240    0.033    0.170   -0.137    8.018  3.793  0.025 
 H7 #24     C10 #15     3.338    0.007    0.120   -0.113    1.764  3.793  0.025 
 H7 #24     H6 #23      2.514    0.038    0.166   -0.128    2.185  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JELRIB

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        67    O1 #2        32    C1 #3         3    C2 #4         3
 O2 #5         7    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12        3
 O3 #13        7    O4 #14        6    C10 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N2OX   O1 #2       OXN    C1 #3       C=N    C2 #4       C=OR
 O2 #5       O=CR   C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      COO 
 O3 #13      O=CO   O4 #14      OC=O   C10 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.657    O1 #2     -0.633    C1 #3      0.004    C2 #4      0.484
 O2 #5     -0.570    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.028    C8 #11     0.086    C9 #12     0.720
 O3 #13    -0.570    O4 #14    -0.430    C10 #15    0.280    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 O2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 O3 #13     0.000    O4 #14     0.000    C10 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -26.11275
 
 Bond Stretching          1.86572
 Angle Bending           22.49807
 Out-of-Plane Bending     0.02160
 Stretch-Bend            -1.36254
 Bond Torsion
     Rotatable Bonds      2.99540
     Ring Bonds           0.01178
     Total Torsion        3.00718
 Nonbonded
     vdW Repulsion       37.97393
     vdW Attraction     -20.40646
     Net vdW             17.56747
 Electrostatic          -69.71025
 
     RMS gradient =  1.79E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      O1 #2         67   32     0      1.267    1.269   -0.002     0.002     7.926
 N1 #1      C1 #3         67    3     0      1.303    1.304   -0.001     0.000     8.217
 N1 #1      C7 #10        67   37     1      1.436    1.430    0.006     0.010     4.725
 C1 #3      C2 #4          3    3     1      1.486    1.489   -0.003     0.003     4.418
 C1 #3      C9 #12         3    3     1      1.458    1.489   -0.031     0.320     4.418
 C2 #4      O2 #5          3    7     0      1.206    1.222   -0.016     0.254    12.950
 C2 #4      C8 #11         3   37     1      1.454    1.457   -0.003     0.002     4.488
 C3 #6      C4 #7         37   37     0      1.398    1.374    0.024     0.227     5.573
 C3 #6      C8 #11        37   37     0      1.377    1.374    0.003     0.004     5.573
 C3 #6      H1 #16        37    5     0      1.085    1.084    0.001     0.000     5.306
 C4 #7      C5 #8         37   37     0      1.413    1.374    0.039     0.560     5.573
 C4 #7      H2 #17        37    5     0      1.089    1.084    0.005     0.010     5.306
 C5 #8      C6 #9         37   37     0      1.399    1.374    0.025     0.237     5.573
 C5 #8      H3 #18        37    5     0      1.089    1.084    0.005     0.010     5.306
 C6 #9      C7 #10        37   37     0      1.380    1.374    0.006     0.014     5.573
 C6 #9      H4 #19        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #10     C8 #11        37   37     0      1.386    1.374    0.012     0.058     5.573
 C9 #12     O3 #13         3    7     0      1.214    1.222   -0.008     0.059    12.950
 C9 #12     O4 #14         3    6     0      1.343    1.355   -0.012     0.061     5.801
 O4 #14     C10 #15        6    1     0      1.427    1.418    0.009     0.031     5.047
 C10 #15    H5 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #15    H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #15    H7 #22         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.8657


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      C1    32   67    3    0     126.545    120.945      5.600      0.852      1.290
 O1   N1 #1      C7    32   67   37    1     123.938    120.019      3.919      0.406      1.240
 C1   N1 #1      C7     3   67   37    1     109.515    113.631     -4.116      0.429      1.122
 N1   C1 #3      C2    67    3    3    1     108.788    111.860     -3.072      0.236      1.119
 N1   C1 #3      C9    67    3    3    1     120.228    111.860      8.368      1.617      1.119
 C2   C1 #3      C9     3    3    3    2     130.984    121.775      9.209      1.430      0.822
 C1   C2 #4      O2     3    3    7    1     124.848    117.024      7.824      1.166      0.919
 C1   C2 #4      C8     3    3   37    2     106.029    114.949     -8.920      1.727      0.932
 O2   C2 #4      C8     7    3   37    1     129.119    119.968      9.151      1.261      0.734
 C4   C3 #6      C8    37   37   37    0     116.692    119.977     -3.285      0.162      0.669
 C4   C3 #6      H1    37   37    5    0     121.731    120.571      1.160      0.016      0.563
 C8   C3 #6      H1    37   37    5    0     121.577    120.571      1.006      0.012      0.563
 C3   C4 #7      C5    37   37   37    0     121.005    119.977      1.028      0.015      0.669
 C3   C4 #7      H2    37   37    5    0     119.671    120.571     -0.900      0.010      0.563
 C5   C4 #7      H2    37   37    5    0     119.324    120.571     -1.247      0.019      0.563
 C4   C5 #8      C6    37   37   37    0     121.088    119.977      1.111      0.018      0.669
 C4   C5 #8      H3    37   37    5    0     119.329    120.571     -1.242      0.019      0.563
 C6   C5 #8      H3    37   37    5    0     119.584    120.571     -0.987      0.012      0.563
 C5   C6 #9      C7    37   37   37    0     116.806    119.977     -3.171      0.151      0.669
 C5   C6 #9      H4    37   37    5    0     121.492    120.571      0.921      0.010      0.563
 C7   C6 #9      H4    37   37    5    0     121.702    120.571      1.131      0.016      0.563
 N1   C7 #10     C6    67   37   37    1     127.958    114.980     12.978      3.573      1.064
 N1   C7 #10     C8    67   37   37    1     110.116    114.980     -4.864      0.571      1.064
 C6   C7 #10     C8    37   37   37    0     121.927    119.977      1.950      0.055      0.669
 C2   C8 #11     C3     3   37   37    1     131.965    114.475     17.490      4.698      0.798
 C2   C8 #11     C7     3   37   37    1     105.551    114.475     -8.924      1.480      0.798
 C3   C8 #11     C7    37   37   37    0     122.483    119.977      2.506      0.090      0.669
 C1   C9 #12     O3     3    3    7    1     121.518    117.024      4.494      0.394      0.919
 C1   C9 #12     O4     3    3    6    1     108.634    103.030      5.604      0.618      0.935
 O3   C9 #12     O4     7    3    6    0     129.829    124.425      5.404      0.712      1.155
 C9   O4 #14     C10    3    6    1    0     113.351    108.055      5.296      0.547      0.923
 O4   C10 #15    H5     6    1    5    0     110.489    108.577      1.912      0.062      0.781
 O4   C10 #15    H6     6    1    5    0     110.552    108.577      1.975      0.066      0.781
 O4   C10 #15    H7     6    1    5    0     108.081    108.577     -0.496      0.004      0.781
 H5   C10 #15    H6     5    1    5    0     110.709    108.836      1.873      0.039      0.516
 H5   C10 #15    H7     5    1    5    0     108.469    108.836     -0.367      0.002      0.516
 H6   C10 #15    H7     5    1    5    0     108.454    108.836     -0.382      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =    22.4981


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      C1    32   67    3    0     126.545      5.600     -0.002     -0.007      0.300
 C1   N1 #1      O1     3   67   32    0     126.545      5.600     -0.001     -0.002      0.300
 O1   N1 #1      C7    32   67   37    2     123.938      3.919     -0.002     -0.005      0.300
 C7   N1 #1      O1    37   67   32    2     123.938      3.919      0.006      0.016      0.300
 C1   N1 #1      C7     3   67   37    2     109.515     -4.116     -0.001      0.002      0.300
 C7   N1 #1      C1    37   67    3    2     109.515     -4.116      0.006     -0.017      0.300
 N1   C1 #3      C2    67    3    3    1     108.788     -3.072     -0.001      0.001      0.300
 C2   C1 #3      N1     3    3   67    1     108.788     -3.072     -0.003      0.007      0.300
 N1   C1 #3      C9    67    3    3    1     120.228      8.368     -0.001     -0.003      0.300
 C9   C1 #3      N1     3    3   67    1     120.228      8.368     -0.031     -0.194      0.300
 C2   C1 #3      C9     3    3    3    3     130.984      9.209     -0.003     -0.021      0.300
 C9   C1 #3      C2     3    3    3    3     130.984      9.209     -0.031     -0.213      0.300
 C1   C2 #4      O2     3    3    7    1     124.848      7.824     -0.003      0.006     -0.093
 O2   C2 #4      C1     7    3    3    1     124.848      7.824     -0.016     -0.277      0.866
 C1   C2 #4      C8     3    3   37    3     106.029     -8.920     -0.003      0.020      0.300
 C8   C2 #4      C1    37    3    3    3     106.029     -8.920     -0.003      0.017      0.300
 O2   C2 #4      C8     7    3   37    2     129.119      9.151     -0.016     -0.264      0.707
 C8   C2 #4      O2    37    3    7    2     129.119      9.151     -0.003      0.000      0.007
 C4   C3 #6      C8    37   37   37    0     116.692     -3.285      0.024      0.083     -0.411
 C8   C3 #6      C4    37   37   37    0     116.692     -3.285      0.003      0.011     -0.411
 C4   C3 #6      H1    37   37    5    0     121.731      1.160      0.024      0.018      0.250
 H1   C3 #6      C4     5   37   37    0     121.731      1.160      0.001      0.001      0.279
 C8   C3 #6      H1    37   37    5    0     121.577      1.006      0.003      0.002      0.250
 H1   C3 #6      C8     5   37   37    0     121.577      1.006      0.001      0.001      0.279
 C3   C4 #7      C5    37   37   37    0     121.005      1.028      0.024     -0.026     -0.411
 C5   C4 #7      C3    37   37   37    0     121.005      1.028      0.039     -0.041     -0.411
 C3   C4 #7      H2    37   37    5    0     119.671     -0.900      0.024     -0.014      0.250
 H2   C4 #7      C3     5   37   37    0     119.671     -0.900      0.005     -0.003      0.279
 C5   C4 #7      H2    37   37    5    0     119.324     -1.247      0.039     -0.030      0.250
 H2   C4 #7      C5     5   37   37    0     119.324     -1.247      0.005     -0.004      0.279
 C4   C5 #8      C6    37   37   37    0     121.088      1.111      0.039     -0.045     -0.411
 C6   C5 #8      C4    37   37   37    0     121.088      1.111      0.025     -0.029     -0.411
 C4   C5 #8      H3    37   37    5    0     119.329     -1.242      0.039     -0.030      0.250
 H3   C5 #8      C4     5   37   37    0     119.329     -1.242      0.005     -0.004      0.279
 C6   C5 #8      H3    37   37    5    0     119.584     -0.987      0.025     -0.015      0.250
 H3   C5 #8      C6     5   37   37    0     119.584     -0.987      0.005     -0.004      0.279
 C5   C6 #9      C7    37   37   37    0     116.806     -3.171      0.025      0.082     -0.411
 C7   C6 #9      C5    37   37   37    0     116.806     -3.171      0.006      0.019     -0.411
 C5   C6 #9      H4    37   37    5    0     121.492      0.921      0.025      0.014      0.250
 H4   C6 #9      C5     5   37   37    0     121.492      0.921      0.002      0.001      0.279
 C7   C6 #9      H4    37   37    5    0     121.702      1.131      0.006      0.004      0.250
 H4   C6 #9      C7     5   37   37    0     121.702      1.131      0.002      0.002      0.279
 N1   C7 #10     C6    67   37   37    2     127.958     12.978      0.006      0.054      0.300
 C6   C7 #10     N1    37   37   67    2     127.958     12.978      0.006      0.058      0.300
 N1   C7 #10     C8    67   37   37    2     110.116     -4.864      0.006     -0.020      0.300
 C8   C7 #10     N1    37   37   67    2     110.116     -4.864      0.012     -0.044      0.300
 C6   C7 #10     C8    37   37   37    0     121.927      1.950      0.006     -0.012     -0.411
 C8   C7 #10     C6    37   37   37    0     121.927      1.950      0.012     -0.024     -0.411
 C2   C8 #11     C3     3   37   37    1     131.965     17.490     -0.003     -0.020      0.179
 C3   C8 #11     C2    37   37    3    1     131.965     17.490      0.003      0.030      0.217
 C2   C8 #11     C7     3   37   37    1     105.551     -8.924     -0.003      0.010      0.179
 C7   C8 #11     C2    37   37    3    1     105.551     -8.924      0.012     -0.059      0.217
 C3   C8 #11     C7    37   37   37    0     122.483      2.506      0.003     -0.008     -0.411
 C7   C8 #11     C3    37   37   37    0     122.483      2.506      0.012     -0.031     -0.411
 C1   C9 #12     O3     3    3    7    1     121.518      4.494     -0.031      0.032     -0.093
 O3   C9 #12     C1     7    3    3    1     121.518      4.494     -0.008     -0.077      0.866
 C1   C9 #12     O4     3    3    6    1     108.634      5.604     -0.031     -0.029      0.066
 O4   C9 #12     C1     6    3    3    1     108.634      5.604     -0.012     -0.113      0.668
 O3   C9 #12     O4     7    3    6    0     129.829      5.404     -0.008     -0.062      0.578
 O4   C9 #12     O3     6    3    7    0     129.829      5.404     -0.012     -0.080      0.494
 C9   O4 #14     C10    3    6    1    0     113.351      5.296     -0.012     -0.040      0.252
 C10  O4 #14     C9     1    6    3    0     113.351      5.296      0.009     -0.019     -0.153
 O4   C10 #15    H5     6    1    5    0     110.489      1.912      0.009      0.020      0.436
 H5   C10 #15    O4     5    1    6    0     110.489      1.912      0.002      0.000      0.013
 O4   C10 #15    H6     6    1    5    0     110.552      1.975      0.009      0.020      0.436
 H6   C10 #15    O4     5    1    6    0     110.552      1.975      0.002      0.000      0.013
 O4   C10 #15    H7     6    1    5    0     108.081     -0.496      0.009     -0.005      0.436
 H7   C10 #15    O4     5    1    6    0     108.081     -0.496      0.000      0.000      0.013
 H5   C10 #15    H6     5    1    5    0     110.709      1.873      0.002      0.001      0.115
 H6   C10 #15    H5     5    1    5    0     110.709      1.873      0.002      0.001      0.115
 H5   C10 #15    H7     5    1    5    0     108.469     -0.367      0.002      0.000      0.115
 H7   C10 #15    H5     5    1    5    0     108.469     -0.367      0.000      0.000      0.115
 H6   C10 #15    H7     5    1    5    0     108.454     -0.382      0.002      0.000      0.115
 H7   C10 #15    H6     5    1    5    0     108.454     -0.382      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3625


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C1   C7 #10        32 67  3 37         0.479       0.000      0.070
 O1   N1   C7   C1 #3         32 67 37  3        -0.464       0.000      0.070
 C1   N1   C7   O1 #2          3 67 37 32         0.408       0.000      0.070
 N1   C1   C2   C9 #12        67  3  3  3         0.205       0.000      0.130
 N1   C1   C9   C2 #4         67  3  3  3        -0.225       0.000      0.130
 C2   C1   C9   N1 #1          3  3  3 67         0.257       0.000      0.130
 C1   C2   O2   C8 #11         3  3  7 37         0.705       0.001      0.130
 C1   C2   C8   O2 #5          3  3 37  7        -0.602       0.001      0.130
 O2   C2   C8   C1 #3          7  3 37  3         0.746       0.002      0.130
 C4   C3   C8   H1 #16        37 37 37  5         0.000       0.000      0.015
 C4   C3   H1   C8 #11        37 37  5 37         0.000       0.000      0.015
 C8   C3   H1   C4 #7         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H2 #17        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #18        37 37 37  5         0.000       0.000      0.015
 C4   C5   H3   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H4 #19        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #10        37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 N1   C7   C6   C8 #11        67 37 37 37         0.000       0.000      0.035
 N1   C7   C8   C6 #9         67 37 37 37         0.000       0.000      0.035
 C6   C7   C8   N1 #1         37 37 37 67         0.000       0.000      0.035
 C2   C8   C3   C7 #10         3 37 37 37         0.237       0.000      0.027
 C2   C8   C7   C3 #6          3 37 37 37        -0.183       0.000      0.027
 C3   C8   C7   C2 #4         37 37 37  3         0.209       0.000      0.027
 C1   C9   O3   O4 #14         3  3  7  6        -1.378       0.005      0.127
 C1   C9   O4   O3 #13         3  3  6  7         1.240       0.004      0.127
 O3   C9   O4   C1 #3          7  3  6  3        -1.530       0.007      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0216


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      C2 #4      O2       67   3   3   7     1     178.825     0.000   0.000   0.600   0.000
 N1   C1 #3      C2 #4      C8       67   3   3  37     1      -0.441     0.000   0.000   0.600   0.000
 N1   C1 #3      C9 #12     O3       67   3   3   7     1      91.013     0.600   0.000   0.600   0.000
 N1   C1 #3      C9 #12     O4       67   3   3   6     1     -90.441     0.600   0.000   0.600   0.000
 N1   C7 #10     C6 #9      C5       67  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 N1   C7 #10     C6 #9      H4       67  37  37   5     0      -0.045     0.000   0.000   7.000   0.000
 N1   C7 #10     C8 #11     C2       67  37  37   3     0      -0.162     0.000   0.000   7.000   0.000
 N1   C7 #10     C8 #11     C3       67  37  37  37     0    -179.945     0.000   0.000   7.000   0.000
 O1   N1 #1      C1 #3      C2       32  67   3   3     0    -179.146     0.003   0.000  12.000   0.000
 O1   N1 #1      C1 #3      C9       32  67   3   3     0       1.091     0.004   0.000  12.000   0.000
 O1   N1 #1      C7 #10     C6       32  67  37  37     1      -0.630     0.000   0.000   1.800   0.000
 O1   N1 #1      C7 #10     C8       32  67  37  37     1     179.387     0.000   0.000   1.800   0.000
 C1   N1 #1      C7 #10     C6        3  67  37  37     1     179.862     0.000   0.000   1.800   0.000
 C1   N1 #1      C7 #10     C8        3  67  37  37     1      -0.121     0.000   0.000   1.800   0.000
 C1   C2 #4      C8 #11     C3        3   3  37  37     1    -179.895     0.000   0.000   2.500   0.000
 C1   C2 #4      C8 #11     C7        3   3  37  37     1       0.351     0.000   0.000   2.500   0.000
 C1   C9 #12     O4 #14     C10       3   3   6   1     2    -179.675     0.000   0.000   5.500   0.000
 C2   C1 #3      N1 #1      C7        3   3  67  37     0       0.346     0.000   0.000  12.000   0.000
 C2   C1 #3      C9 #12     O3        3   3   3   7     1     -88.689     0.600   0.000   0.600   0.000
 C2   C1 #3      C9 #12     O4        3   3   3   6     1      89.856     0.600   0.000   0.600   0.000
 C2   C8 #11     C3 #6      C4        3  37  37  37     0    -179.798     0.000   0.000   7.000   0.000
 C2   C8 #11     C3 #6      H1        3  37  37   5     0       0.220     0.000   0.000   7.000   0.000
 C2   C8 #11     C7 #10     C6        3  37  37  37     0     179.854     0.000   0.000   7.000   0.000
 O2   C2 #4      C1 #3      C9        7   3   3   3     1      -1.446     0.000   0.000   0.600   0.000
 O2   C2 #4      C8 #11     C3        7   3  37  37     1       0.881     0.001   0.000   2.256   0.000
 O2   C2 #4      C8 #11     C7        7   3  37  37     1    -178.873     0.001   0.000   2.256   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H3       37  37  37   5     0    -179.969     0.000   0.000   7.000   0.000
 C3   C8 #11     C7 #10     C6       37  37  37  37     0       0.071     0.000   0.000   7.000   0.000
 C4   C3 #6      C8 #11     C7       37  37  37  37     0      -0.079     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0      -0.014     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H4       37  37  37   5     0    -179.972     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      C8       37  37  37  37     0       0.042     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H1       37  37  37   5     0    -179.976     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0      -0.022     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H2       37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 C7   N1 #1      C1 #3      C9       37  67   3   3     0    -179.417     0.001   0.000  12.000   0.000
 C7   C6 #9      C5 #8      H3       37  37  37   5     0     179.958     0.000   0.000   7.000   0.000
 C7   C8 #11     C3 #6      H1       37  37  37   5     0     179.938     0.000   0.000   7.000   0.000
 C8   C2 #4      C1 #3      C9       37   3   3   3     1     179.287     0.000   0.000   0.600   0.000
 C8   C3 #6      C4 #7      H2       37  37  37   5     0    -179.945     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      H4       37  37  37   5     0     179.936     0.000   0.000   7.000   0.000
 C9   O4 #14     C10 #15    H5        3   6   1   5     0      62.182     0.418   0.572   0.000  -0.304
 C9   O4 #14     C10 #15    H6        3   6   1   5     0     -60.723     0.426   0.572   0.000  -0.304
 C9   O4 #14     C10 #15    H7        3   6   1   5     0    -179.279     0.000   0.572   0.000  -0.304
 O3   C9 #12     O4 #14     C10       7   3   6   1     0      -1.290    -0.248   0.682   7.184  -0.935
 H1   C3 #6      C4 #7      H2        5  37  37   5     0       0.038     0.000   0.000   7.000   0.000
 H2   C4 #7      C5 #8      H3        5  37  37   5     0       0.018     0.000   0.000   7.000   0.000
 H3   C5 #8      C6 #9      H4        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.0072


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -49.147    17.567    37.974   -20.406   -69.710     2.995

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #2       3.509   -0.039    0.200   -0.239  -21.429  3.823  0.068 
 O2 #5      N1 #1       3.417   -0.049    0.184   -0.232  -26.901  3.686  0.071 
 C3 #6      N1 #1       3.628   -0.016    0.253   -0.269   -6.674  4.035  0.067 
 C3 #6      C1 #3       3.711   -0.025    0.229   -0.254   -0.040  4.095  0.067 
 C3 #6      O2 #5       3.137    0.353    0.866   -0.513    6.681  3.916  0.061 
 C4 #7      N1 #1       4.170   -0.064    0.044   -0.108   -7.755  4.035  0.067 
 C4 #7      C1 #3       4.630   -0.046    0.013   -0.060   -0.043  4.095  0.067 
 C4 #7      C2 #4       3.782   -0.043    0.182   -0.225   -4.717  4.095  0.067 
 C4 #7      O2 #5       4.494   -0.039    0.010   -0.049    6.249  3.916  0.061 
 C5 #8      N1 #1       3.747   -0.047    0.171   -0.218   -6.464  4.035  0.067 
 C5 #8      O1 #2       4.371   -0.049    0.018   -0.067    7.132  3.955  0.064 
 C5 #8      C1 #3       4.575   -0.049    0.016   -0.065   -0.043  4.095  0.067 
 C5 #8      C2 #4       4.167   -0.066    0.053   -0.119   -5.714  4.095  0.067 
 C6 #9      O1 #2       2.992    0.893    1.678   -0.784    7.773  3.955  0.064 
 C6 #9      C1 #3       3.573    0.036    0.361   -0.325   -0.041  4.095  0.067 
 C6 #9      C2 #4       3.591    0.025    0.340   -0.315   -4.964  4.095  0.067 
 C6 #9      C3 #6       2.855    3.200    4.816   -1.616    1.929  4.193  0.068 
 C7 #10     O2 #5       3.442    0.019    0.300   -0.282    1.138  3.916  0.061 
 C7 #10     C4 #7       2.751    4.607    6.654   -2.047    0.373  4.193  0.068 
 C8 #11     O1 #2       3.521   -0.002    0.273   -0.274   -3.805  3.955  0.064 
 C8 #11     C5 #8       2.745    4.703    6.779   -2.076   -1.152  4.193  0.068 
 C9 #12     O1 #2       2.803    1.418    2.435   -1.017  -39.789  3.823  0.068 
 C9 #12     O2 #5       3.133    0.191    0.632   -0.441  -32.108  3.776  0.066 
 C9 #12     C7 #10      3.628    0.006    0.301   -0.294   -1.365  4.095  0.067 
 C9 #12     C8 #11      3.786   -0.044    0.179   -0.223    4.030  4.095  0.067 
 O3 #13     N1 #1       3.153    0.091    0.483   -0.392  -29.123  3.686  0.071 
 O3 #13     O1 #2       3.392   -0.068    0.139   -0.208   34.813  3.559  0.076 
 O3 #13     C2 #4       3.418   -0.024    0.227   -0.251  -19.801  3.776  0.066 
 O3 #13     O2 #5       3.735   -0.066    0.032   -0.098   28.506  3.493  0.076 
 O3 #13     C7 #10      4.372   -0.045    0.014   -0.059    1.198  3.916  0.061 
 O4 #14     N1 #1       3.063    0.237    0.740   -0.502  -22.605  3.712  0.072 
 O4 #14     O1 #2       3.323   -0.051    0.201   -0.252   26.799  3.590  0.076 
 O4 #14     C2 #4       3.326    0.029    0.348   -0.319  -15.348  3.799  0.067 
 O4 #14     O2 #5       3.658   -0.072    0.048   -0.120   21.952  3.526  0.076 
 O4 #14     C7 #10      4.248   -0.053    0.023   -0.076    0.930  3.936  0.063 
 O4 #14     C8 #11      4.404   -0.045    0.014   -0.060   -2.763  3.936  0.063 
 C10 #15    N1 #1       4.356   -0.050    0.016   -0.066   13.866  3.891  0.070 
 C10 #15    O1 #2       4.385   -0.043    0.010   -0.053  -13.272  3.795  0.069 
 C10 #15    C1 #3       3.590   -0.026    0.232   -0.257    0.077  3.961  0.068 
 C10 #15    O3 #13      2.713    1.605    2.679   -1.073  -14.386  3.747  0.067 
 H1 #16     C2 #4       2.922    0.149    0.374   -0.226    6.081  3.633  0.027 
 H1 #16     O2 #5       3.046   -0.025    0.092   -0.117   -9.171  3.280  0.036 
 H1 #16     C5 #8       3.439   -0.009    0.084   -0.093   -1.606  3.793  0.025 
 H1 #16     C6 #9       3.940   -0.023    0.015   -0.038   -1.872  3.793  0.025 
 H1 #16     C7 #10      3.408   -0.006    0.093   -0.099   -0.302  3.793  0.025 
 H2 #17     C6 #9       3.425   -0.008    0.088   -0.096   -1.612  3.793  0.025 
 H2 #17     C7 #10      3.840   -0.024    0.021   -0.045   -0.359  3.793  0.025 
 H2 #17     C8 #11      3.357    0.003    0.112   -0.109    0.945  3.793  0.025 
 H2 #17     H1 #16      2.508    0.041    0.170   -0.129    2.190  2.970  0.022 
 H3 #18     C3 #6       3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H3 #18     C7 #10      3.361    0.002    0.110   -0.108   -0.307  3.793  0.025 
 H3 #18     C8 #11      3.834   -0.024    0.021   -0.046    1.106  3.793  0.025 
 H3 #18     H2 #17      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H4 #19     N1 #1       2.841    0.160    0.407   -0.248    8.489  3.526  0.030 
 H4 #19     O1 #2       2.819    0.081    0.300   -0.219  -10.989  3.368  0.034 
 H4 #19     C3 #6       3.941   -0.023    0.015   -0.038   -1.872  3.793  0.025 
 H4 #19     C4 #7       3.439   -0.010    0.083   -0.093   -1.606  3.793  0.025 
 H4 #19     C8 #11      3.408   -0.005    0.093   -0.099    0.931  3.793  0.025 
 H4 #19     H3 #18      2.504    0.042    0.173   -0.131    2.194  2.970  0.022 
 H5 #20     C9 #12      2.623    0.685    1.136   -0.451    0.000  3.633  0.027 
 H5 #20     O3 #13      2.718    0.109    0.354   -0.246    0.000  3.280  0.036 
 H6 #21     C9 #12      2.613    0.716    1.178   -0.462    0.000  3.633  0.027 
 H6 #21     O3 #13      2.713    0.113    0.362   -0.248    0.000  3.280  0.036 
 H7 #22     C9 #12      3.233    0.000    0.117   -0.117    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEMHIS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4        32
 F1 #5        11    C1 #6         1    F2 #7        11    N1 #8        34
 C2 #9         1    H1 #10       24    H2 #11       36    H3 #12       36
 H4 #13       36    H5 #14        5    H6 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       O2P    O3 #4       O2P 
 F1 #5       F      C1 #6       CR     F2 #7       F      N1 #8       NR+ 
 C2 #9       CR     H1 #10      HOP    H2 #11      HNR+   H3 #12      HNR+
 H4 #13      HNR+   H5 #14      HC     H6 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.171    O1 #2     -0.771    O2 #3     -0.950    O3 #4     -0.950
 F1 #5     -0.340    C1 #6      0.680    F2 #7     -0.340    N1 #8     -0.853
 C2 #9      0.503    H1 #10     0.500    H2 #11     0.450    H3 #12     0.450
 H4 #13     0.450    H5 #14     0.000    H6 #15     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3     -0.500    O3 #4     -0.500
 F1 #5      0.000    C1 #6      0.000    F2 #7      0.000    N1 #8      1.000
 C2 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -8.33007
 
 Bond Stretching          0.50068
 Angle Bending           12.71814
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.82084
 Bond Torsion
     Rotatable Bonds    -12.50145
     Ring Bonds           0.00000
     Total Torsion      -12.50145
 Nonbonded
     vdW Repulsion        8.18079
     vdW Attraction      -6.63089
     Net vdW              1.54990
 Electrostatic           -9.77651
 
     RMS gradient =  2.05E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.623    1.630   -0.007     0.016     5.243
 P1 #1      O2 #3         25   32     0      1.509    1.510   -0.001     0.001     8.296
 P1 #1      O3 #4         25   32     0      1.502    1.510   -0.008     0.039     8.296
 P1 #1      C1 #6         25    1     0      1.784    1.810   -0.026     0.150     2.980
 O1 #2      H1 #10         6   24     0      0.978    0.981   -0.003     0.004     7.403
 F1 #5      C1 #6         11    1     0      1.357    1.360   -0.003     0.003     6.011
 C1 #6      F2 #7          1   11     0      1.356    1.360   -0.004     0.005     6.011
 C1 #6      C2 #9          1    1     0      1.506    1.508   -0.002     0.001     4.258
 N1 #8      C2 #9         34    1     0      1.512    1.480    0.032     0.271     3.844
 N1 #8      H2 #11        34   36     0      1.024    1.028   -0.004     0.008     6.163
 N1 #8      H3 #12        34   36     0      1.030    1.028    0.002     0.002     6.163
 N1 #8      H4 #13        34   36     0      1.030    1.028    0.002     0.001     6.163
 C2 #9      H5 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #9      H6 #15         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.5007


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     103.969    109.688     -5.719      1.119      1.501
 O1   P1 #1      O3     6   25   32    0     104.911    109.688     -4.777      0.776      1.501
 O1   P1 #1      C1     6   25    1    0     101.431     98.288      3.143      0.295      1.394
 O2   P1 #1      O3    32   25   32    0     122.034    122.857     -0.823      0.019      1.248
 O2   P1 #1      C1    32   25    1    0     108.156    107.891      0.265      0.002      1.186
 O3   P1 #1      C1    32   25    1    0     113.736    107.891      5.845      0.852      1.186
 P1   O1 #2      H1    25    6   24    0     104.936    118.533    -13.597      2.694      0.607
 P1   C1 #6      F1    25    1   11    0     108.324     97.532     10.792      2.937      1.244
 P1   C1 #6      F2    25    1   11    0     108.879     97.532     11.347      3.233      1.244
 P1   C1 #6      C2    25    1    1    0     112.053    112.356     -0.303      0.002      0.803
 F1   C1 #6      F2    11    1   11    0     107.719    106.081      1.638      0.095      1.638
 F1   C1 #6      C2    11    1    1    0     109.554    108.313      1.241      0.041      1.225
 F2   C1 #6      C2    11    1    1    0     110.196    108.313      1.883      0.094      1.225
 C2   N1 #8      H2     1   34   36    0     111.779    111.206      0.573      0.004      0.576
 C2   N1 #8      H3     1   34   36    0     108.835    111.206     -2.371      0.072      0.576
 C2   N1 #8      H4     1   34   36    0     109.256    111.206     -1.950      0.049      0.576
 H2   N1 #8      H3    36   34   36    0     109.628    107.787      1.841      0.042      0.578
 H2   N1 #8      H4    36   34   36    0     109.952    107.787      2.165      0.059      0.578
 H3   N1 #8      H4    36   34   36    0     107.277    107.787     -0.510      0.003      0.578
 C1   C2 #9      N1     1    1   34    0     109.323    106.493      2.830      0.203      1.179
 C1   C2 #9      H5     1    1    5    0     112.377    110.549      1.828      0.046      0.636
 C1   C2 #9      H6     1    1    5    0     112.538    110.549      1.989      0.054      0.636
 N1   C2 #9      H5    34    1    5    0     106.138    106.224     -0.086      0.000      0.872
 N1   C2 #9      H6    34    1    5    0     105.774    106.224     -0.450      0.004      0.872
 H5   C2 #9      H6     5    1    5    0     110.273    108.836      1.437      0.023      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.7181


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     103.969     -5.719     -0.007      0.028      0.300
 O2   P1 #1      O1    32   25    6    0     103.969     -5.719     -0.001      0.004      0.300
 O1   P1 #1      O3     6   25   32    0     104.911     -4.777     -0.007      0.024      0.300
 O3   P1 #1      O1    32   25    6    0     104.911     -4.777     -0.008      0.029      0.300
 O1   P1 #1      C1     6   25    1    0     101.431      3.143     -0.007     -0.016      0.300
 C1   P1 #1      O1     1   25    6    0     101.431      3.143     -0.026     -0.061      0.300
 O2   P1 #1      O3    32   25   32    0     122.034     -0.823     -0.001      0.001      0.300
 O3   P1 #1      O2    32   25   32    0     122.034     -0.823     -0.008      0.005      0.300
 O2   P1 #1      C1    32   25    1    0     108.156      0.265     -0.001      0.000      0.300
 C1   P1 #1      O2     1   25   32    0     108.156      0.265     -0.026     -0.005      0.300
 O3   P1 #1      C1    32   25    1    0     113.736      5.845     -0.008     -0.035      0.300
 C1   P1 #1      O3     1   25   32    0     113.736      5.845     -0.026     -0.113      0.300
 P1   O1 #2      H1    25    6   24    0     104.936    -13.597     -0.007      0.078      0.350
 H1   O1 #2      P1    24    6   25    0     104.936    -13.597     -0.003      0.005      0.050
 P1   C1 #6      F1    25    1   11    0     108.324     10.792     -0.026     -0.349      0.500
 F1   C1 #6      P1    11    1   25    0     108.324     10.792     -0.003     -0.021      0.300
 P1   C1 #6      F2    25    1   11    0     108.879     11.347     -0.026     -0.367      0.500
 F2   C1 #6      P1    11    1   25    0     108.879     11.347     -0.004     -0.030      0.300
 P1   C1 #6      C2    25    1    1    0     112.053     -0.303     -0.026      0.010      0.500
 C2   C1 #6      P1     1    1   25    0     112.053     -0.303     -0.002      0.000      0.300
 F1   C1 #6      F2    11    1   11    0     107.719      1.638     -0.003     -0.006      0.586
 F2   C1 #6      F1    11    1   11    0     107.719      1.638     -0.004     -0.009      0.586
 F1   C1 #6      C2    11    1    1    0     109.554      1.241     -0.003     -0.005      0.633
 C2   C1 #6      F1     1    1   11    0     109.554      1.241     -0.002     -0.001      0.209
 F2   C1 #6      C2    11    1    1    0     110.196      1.883     -0.004     -0.011      0.633
 C2   C1 #6      F2     1    1   11    0     110.196      1.883     -0.002     -0.002      0.209
 C2   N1 #8      H2     1   34   36    0     111.779      0.573      0.032      0.007      0.160
 H2   N1 #8      C2    36   34    1    0     111.779      0.573     -0.004      0.000     -0.009
 C2   N1 #8      H3     1   34   36    0     108.835     -2.371      0.032     -0.031      0.160
 H3   N1 #8      C2    36   34    1    0     108.835     -2.371      0.002      0.000     -0.009
 C2   N1 #8      H4     1   34   36    0     109.256     -1.950      0.032     -0.025      0.160
 H4   N1 #8      C2    36   34    1    0     109.256     -1.950      0.002      0.000     -0.009
 H2   N1 #8      H3    36   34   36    0     109.628      1.841     -0.004     -0.002      0.087
 H3   N1 #8      H2    36   34   36    0     109.628      1.841      0.002      0.001      0.087
 H2   N1 #8      H4    36   34   36    0     109.952      2.165     -0.004     -0.002      0.087
 H4   N1 #8      H2    36   34   36    0     109.952      2.165      0.002      0.001      0.087
 H3   N1 #8      H4    36   34   36    0     107.277     -0.510      0.002      0.000      0.087
 H4   N1 #8      H3    36   34   36    0     107.277     -0.510      0.002      0.000      0.087
 C1   C2 #9      N1     1    1   34    0     109.323      2.830     -0.002     -0.003      0.236
 N1   C2 #9      C1    34    1    1    0     109.323      2.830      0.032      0.100      0.436
 C1   C2 #9      H5     1    1    5    0     112.377      1.828     -0.002     -0.002      0.227
 H5   C2 #9      C1     5    1    1    0     112.377      1.828      0.000      0.000      0.070
 C1   C2 #9      H6     1    1    5    0     112.538      1.989     -0.002     -0.002      0.227
 H6   C2 #9      C1     5    1    1    0     112.538      1.989      0.000      0.000      0.070
 N1   C2 #9      H5    34    1    5    0     106.138     -0.086      0.032     -0.002      0.342
 H5   C2 #9      N1     5    1   34    0     106.138     -0.086      0.000      0.000     -0.003
 N1   C2 #9      H6    34    1    5    0     105.774     -0.450      0.032     -0.013      0.342
 H6   C2 #9      N1     5    1   34    0     105.774     -0.450      0.000      0.000     -0.003
 H5   C2 #9      H6     5    1    5    0     110.273      1.437      0.000      0.000      0.115
 H6   C2 #9      H5     5    1    5    0     110.273      1.437      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8208


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #6      C2 #9      N1       25   1   1  34     0    -179.467     0.000   0.000   0.000   0.300
 P1   C1 #6      C2 #9      H5       25   1   1   5     0      62.959     0.002   0.000   0.000   0.295
 P1   C1 #6      C2 #9      H6       25   1   1   5     0     -62.248     0.001   0.000   0.000   0.295
 O1   P1 #1      C1 #6      F1        6  25   1  11     0     168.445     0.027   0.000   0.000   0.300
 O1   P1 #1      C1 #6      F2        6  25   1  11     0      51.567     0.014   0.000   0.000   0.300
 O1   P1 #1      C1 #6      C2        6  25   1   1     0     -70.586     0.022   0.000   0.000   0.300
 O2   P1 #1      O1 #2      H1       32  25   6  24     0      73.527    -6.810  -5.891  -3.332   0.290
 O2   P1 #1      C1 #6      F1       32  25   1  11     0     -82.560     0.093   0.000   0.000   0.300
 O2   P1 #1      C1 #6      F2       32  25   1  11     0     160.563     0.071   0.000   0.000   0.300
 O2   P1 #1      C1 #6      C2       32  25   1   1     0      38.409     0.174   0.000   0.288   0.218
 O3   P1 #1      O1 #2      H1       32  25   6  24     0     -55.661    -6.875  -5.891  -3.332   0.290
 O3   P1 #1      C1 #6      F1       32  25   1  11     0      56.378     0.003   0.000   0.000   0.300
 O3   P1 #1      C1 #6      F2       32  25   1  11     0     -60.500     0.000   0.000   0.000   0.300
 O3   P1 #1      C1 #6      C2       32  25   1   1     0     177.347     0.002   0.000   0.288   0.218
 F1   C1 #6      C2 #9      N1       11   1   1  34     0     -59.212     0.000   0.000   0.000   0.300
 F1   C1 #6      C2 #9      H5       11   1   1   5     0    -176.786     0.004   0.000   0.516   0.291
 F1   C1 #6      C2 #9      H6       11   1   1   5     0      58.007     0.372   0.000   0.516   0.291
 C1   P1 #1      O1 #2      H1        1  25   6  24     0    -174.269     0.015   0.000   0.000   0.650
 C1   C2 #9      N1 #8      H2        1   1  34  36     0     179.706     0.000   0.000   0.000   0.187
 C1   C2 #9      N1 #8      H3        1   1  34  36     0      58.474     0.000   0.000   0.000   0.187
 C1   C2 #9      N1 #8      H4        1   1  34  36     0     -58.369     0.000   0.000   0.000   0.187
 F2   C1 #6      C2 #9      N1       11   1   1  34     0      59.133     0.000   0.000   0.000   0.300
 F2   C1 #6      C2 #9      H5       11   1   1   5     0     -58.440     0.375   0.000   0.516   0.291
 F2   C1 #6      C2 #9      H6       11   1   1   5     0     176.352     0.005   0.000   0.516   0.291
 H2   N1 #8      C2 #9      H5       36  34   1   5     0     -58.866     0.000   0.000   0.000   0.259
 H2   N1 #8      C2 #9      H6       36  34   1   5     0      58.299     0.001   0.000   0.000   0.259
 H3   N1 #8      C2 #9      H5       36  34   1   5     0     179.902     0.000   0.000   0.000   0.259
 H3   N1 #8      C2 #9      H6       36  34   1   5     0     -62.932     0.002   0.000   0.000   0.259
 H4   N1 #8      C2 #9      H5       36  34   1   5     0      63.059     0.002   0.000   0.000   0.259
 H4   N1 #8      C2 #9      H6       36  34   1   5     0    -179.775     0.000   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =   -12.5015


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.728     1.550     8.181    -6.631    -9.777   -12.501

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 F1 #5      O1 #2       3.824   -0.044    0.011   -0.055   16.856  3.331  0.068 
 F1 #5      O2 #3       3.229   -0.061    0.115   -0.175   24.532  3.374  0.066 
 F1 #5      O3 #4       3.085   -0.034    0.202   -0.236   25.661  3.374  0.066 
 F2 #7      O1 #2       2.849    0.087    0.461   -0.375   22.526  3.331  0.068 
 F2 #7      O2 #3       3.799   -0.046    0.014   -0.060   20.903  3.374  0.066 
 F2 #7      O3 #4       3.130   -0.046    0.169   -0.215   25.298  3.374  0.066 
 N1 #8      P1 #1       4.081   -0.118    0.057   -0.175  -60.230  3.816  0.136 
 N1 #8      F1 #5       2.804    0.443    0.971   -0.529   25.312  3.568  0.055 
 N1 #8      F2 #7       2.814    0.417    0.934   -0.516   25.221  3.568  0.055 
 C2 #9      O1 #2       3.184    0.128    0.535   -0.408  -29.869  3.771  0.068 
 C2 #9      O2 #3       2.970    0.587    1.264   -0.677  -39.409  3.795  0.069 
 C2 #9      O3 #4       4.050   -0.060    0.030   -0.090  -29.027  3.795  0.069 
 H1 #10     O3 #4       2.563   -0.018    0.013   -0.031  -45.273  2.494  0.019 
 H1 #10     C1 #6       3.494   -0.029    0.014   -0.043   23.890  3.276  0.033 
 H2 #11     C1 #6       3.368   -0.032    0.023   -0.055   22.298  3.276  0.033 
 H3 #12     C1 #6       2.648    0.163    0.426   -0.263   28.246  3.276  0.033 
 H4 #13     C1 #6       2.653    0.158    0.418   -0.260   28.193  3.276  0.033 
 H5 #14     P1 #1       2.993    0.043    0.349   -0.305    0.000  3.449  0.061 
 H5 #14     O1 #2       2.857    0.038    0.228   -0.190    0.000  3.325  0.035 
 H5 #14     O2 #3       3.225   -0.032    0.060   -0.091    0.000  3.368  0.034 
 H5 #14     F1 #5       3.300   -0.030    0.011   -0.041    0.000  2.981  0.040 
 H5 #14     F2 #7       2.648    0.001    0.174   -0.173    0.000  2.981  0.040 
 H5 #14     H2 #11      2.408    0.020    0.131   -0.111    0.000  2.792  0.021 
 H5 #14     H3 #12      2.952   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H5 #14     H4 #13      2.402    0.022    0.134   -0.113    0.000  2.792  0.021 
 H6 #15     P1 #1       2.989    0.046    0.354   -0.308    0.000  3.449  0.061 
 H6 #15     O2 #3       2.676    0.230    0.536   -0.307    0.000  3.368  0.034 
 H6 #15     F1 #5       2.636    0.006    0.184   -0.178    0.000  2.981  0.040 
 H6 #15     F2 #7       3.306   -0.030    0.010   -0.040    0.000  2.981  0.040 
 H6 #15     H2 #11      2.398    0.023    0.137   -0.114    0.000  2.792  0.021 
 H6 #15     H3 #12      2.390    0.026    0.143   -0.116    0.000  2.792  0.021 
 H6 #15     H4 #13      2.952   -0.019    0.010   -0.029    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEMWUT

 RING  1 HAS   1 SUBRINGS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C1 #2         1    C2 #3         1    O2 #4         6
 C3 #5         2    C4 #6         2    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10        1    F1 #11       11    F2 #12       11
 F3 #13       11    F4 #14       11    F5 #15       11    F6 #16       11
 F7 #17       11    F8 #18       11    F9 #19       11    F10 #20      11
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     C1 #2       CR     C2 #3       CR     O2 #4       OC=C
 C3 #5       C=C    C4 #6       C=C    C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      CR     F1 #11      F      F2 #12      F   
 F3 #13      F      F4 #14      F      F5 #15      F      F6 #16      F   
 F7 #17      F      F8 #18      F      F9 #19      F      F10 #20     F   
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.560    C1 #2      0.280    C2 #3      0.280    O2 #4     -0.357
 C3 #5     -0.061    C4 #6     -0.276    C5 #7      1.098    C6 #8      0.818
 C7 #9      1.020    C8 #10     1.158    F1 #11    -0.340    F2 #12    -0.340
 F3 #13    -0.340    F4 #14    -0.340    F5 #15    -0.340    F6 #16    -0.340
 F7 #17    -0.340    F8 #18    -0.340    F9 #19    -0.340    F10 #20   -0.340
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    F1 #11     0.000    F2 #12     0.000
 F3 #13     0.000    F4 #14     0.000    F5 #15     0.000    F6 #16     0.000
 F7 #17     0.000    F8 #18     0.000    F9 #19     0.000    F10 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.84541
 
 Bond Stretching          2.07347
 Angle Bending           11.07370
 Out-of-Plane Bending     0.00951
 Stretch-Bend             0.65391
 Bond Torsion
     Rotatable Bonds     -5.36107
     Ring Bonds           2.15637
     Total Torsion       -3.20470
 Nonbonded
     vdW Repulsion       44.92768
     vdW Attraction     -27.10751
     Net vdW             17.82017
 Electrostatic           -0.58064
 
     RMS gradient =  2.15E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          6    1     0      1.422    1.418    0.004     0.006     5.047
 O1 #1      C5 #7          6    1     0      1.417    1.418   -0.001     0.000     5.047
 C1 #2      C2 #3          1    1     0      1.524    1.508    0.016     0.076     4.258
 C1 #2      H1 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #2      H2 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #3      O2 #4          1    6     0      1.431    1.418    0.013     0.062     5.047
 C2 #3      H3 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C2 #3      H4 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 O2 #4      C3 #5          6    2     0      1.392    1.373    0.019     0.138     5.520
 C3 #5      C4 #6          2    2     0      1.360    1.333    0.027     0.482     9.505
 C3 #5      C6 #8          2    1     0      1.536    1.482    0.054     0.859     4.539
 C4 #6      C5 #7          2    1     0      1.484    1.482    0.002     0.001     4.539
 C4 #6      C8 #10         2    1     0      1.485    1.482    0.003     0.002     4.539
 C5 #7      F9 #19         1   11     0      1.356    1.360   -0.004     0.008     6.011
 C5 #7      F10 #20        1   11     0      1.357    1.360   -0.003     0.004     6.011
 C6 #8      C7 #9          1    1     0      1.541    1.508    0.033     0.309     4.258
 C6 #8      F1 #11         1   11     0      1.365    1.360    0.005     0.011     6.011
 C6 #8      F2 #12         1   11     0      1.371    1.360    0.011     0.049     6.011
 C7 #9      F3 #13         1   11     0      1.355    1.360   -0.005     0.009     6.011
 C7 #9      F4 #14         1   11     0      1.357    1.360   -0.003     0.004     6.011
 C7 #9      F5 #15         1   11     0      1.358    1.360   -0.002     0.002     6.011
 C8 #10     F6 #16         1   11     0      1.358    1.360   -0.002     0.002     6.011
 C8 #10     F7 #17         1   11     0      1.356    1.360   -0.004     0.007     6.011
 C8 #10     F8 #18         1   11     0      1.352    1.360   -0.008     0.029     6.011

      TOTAL BOND STRAIN ENERGY =     2.0735


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C5     1    6    1    0     114.326    106.926      7.400      1.363      1.197
 O1   C1 #2      C2     6    1    1    0     113.297    108.133      5.164      0.559      0.992
 O1   C1 #2      H1     6    1    5    0     109.881    108.577      1.304      0.029      0.781
 O1   C1 #2      H2     6    1    5    0     106.063    108.577     -2.514      0.110      0.781
 C2   C1 #2      H1     1    1    5    0     110.877    110.549      0.328      0.002      0.636
 C2   C1 #2      H2     1    1    5    0     109.223    110.549     -1.326      0.025      0.636
 H1   C1 #2      H2     5    1    5    0     107.209    108.836     -1.627      0.030      0.516
 C1   C2 #3      O2     1    1    6    0     110.670    108.133      2.537      0.137      0.992
 C1   C2 #3      H3     1    1    5    0     112.331    110.549      1.782      0.044      0.636
 C1   C2 #3      H4     1    1    5    0     109.298    110.549     -1.251      0.022      0.636
 O2   C2 #3      H3     6    1    5    0     110.307    108.577      1.730      0.051      0.781
 O2   C2 #3      H4     6    1    5    0     107.825    108.577     -0.752      0.010      0.781
 H3   C2 #3      H4     5    1    5    0     106.210    108.836     -2.626      0.079      0.516
 C2   O2 #4      C3     1    6    2    0     116.091    103.614     12.477      3.013      0.967
 O2   C3 #5      C4     6    2    2    0     123.644    121.267      2.377      0.136      1.117
 O2   C3 #5      C6     6    2    1    0     111.532    115.518     -3.986      0.415      1.160
 C4   C3 #5      C6     2    2    1    0     124.754    122.141      2.613      0.099      0.672
 C3   C4 #6      C5     2    2    1    0     126.103    122.141      3.962      0.225      0.672
 C3   C4 #6      C8     2    2    1    0     125.646    122.141      3.505      0.177      0.672
 C5   C4 #6      C8     1    2    1    0     108.249    118.043     -9.794      1.690      0.752
 O1   C5 #7      C4     6    1    2    0     112.410    108.699      3.711      0.316      1.074
 O1   C5 #7      F9     6    1   11    0     105.072    106.900     -1.828      0.118      1.593
 O1   C5 #7      F10    6    1   11    0     108.524    106.900      1.624      0.091      1.593
 C4   C5 #7      F9     2    1   11    0     112.191    110.419      1.772      0.081      1.192
 C4   C5 #7      F10    2    1   11    0     111.654    110.419      1.235      0.040      1.192
 F9   C5 #7      F10   11    1   11    0     106.599    106.081      0.518      0.010      1.638
 C3   C6 #8      C7     2    1    1    0     113.153    109.445      3.708      0.216      0.736
 C3   C6 #8      F1     2    1   11    0     110.408    110.419     -0.011      0.000      1.192
 C3   C6 #8      F2     2    1   11    0     108.850    110.419     -1.569      0.065      1.192
 C7   C6 #8      F1     1    1   11    0     110.706    108.313      2.393      0.151      1.225
 C7   C6 #8      F2     1    1   11    0     109.249    108.313      0.936      0.023      1.225
 F1   C6 #8      F2    11    1   11    0     104.057    106.081     -2.024      0.149      1.638
 C6   C7 #9      F3     1    1   11    0     112.106    108.313      3.793      0.376      1.225
 C6   C7 #9      F4     1    1   11    0     111.951    108.313      3.638      0.346      1.225
 C6   C7 #9      F5     1    1   11    0     112.095    108.313      3.782      0.374      1.225
 F3   C7 #9      F4    11    1   11    0     107.067    106.081      0.986      0.035      1.638
 F3   C7 #9      F5    11    1   11    0     106.891    106.081      0.810      0.023      1.638
 F4   C7 #9      F5    11    1   11    0     106.360    106.081      0.279      0.003      1.638
 C4   C8 #10     F6     2    1   11    0     111.658    110.419      1.239      0.040      1.192
 C4   C8 #10     F7     2    1   11    0     112.866    110.419      2.447      0.154      1.192
 C4   C8 #10     F8     2    1   11    0     112.183    110.419      1.764      0.080      1.192
 F6   C8 #10     F7    11    1   11    0     104.945    106.081     -1.136      0.047      1.638
 F6   C8 #10     F8    11    1   11    0     107.190    106.081      1.109      0.044      1.638
 F7   C8 #10     F8    11    1   11    0     107.557    106.081      1.476      0.077      1.638

     TOTAL ANGLE STRAIN ENERGY =    11.0737


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C5     1    6    1    0     114.326      7.400      0.004      0.024      0.309
 C5   O1 #1      C1     1    6    1    0     114.326      7.400     -0.001     -0.003      0.309
 O1   C1 #2      C2     6    1    1    0     113.297      5.164      0.004      0.022      0.417
 C2   C1 #2      O1     1    1    6    0     113.297      5.164      0.016      0.036      0.173
 O1   C1 #2      H1     6    1    5    0     109.881      1.304      0.004      0.006      0.436
 H1   C1 #2      O1     5    1    6    0     109.881      1.304      0.002      0.000      0.013
 O1   C1 #2      H2     6    1    5    0     106.063     -2.514      0.004     -0.011      0.436
 H2   C1 #2      O1     5    1    6    0     106.063     -2.514      0.002      0.000      0.013
 C2   C1 #2      H1     1    1    5    0     110.877      0.328      0.016      0.003      0.227
 H1   C1 #2      C2     5    1    1    0     110.877      0.328      0.002      0.000      0.070
 C2   C1 #2      H2     1    1    5    0     109.223     -1.326      0.016     -0.012      0.227
 H2   C1 #2      C2     5    1    1    0     109.223     -1.326      0.002     -0.001      0.070
 H1   C1 #2      H2     5    1    5    0     107.209     -1.627      0.002     -0.001      0.115
 H2   C1 #2      H1     5    1    5    0     107.209     -1.627      0.002     -0.001      0.115
 C1   C2 #3      O2     1    1    6    0     110.670      2.537      0.016      0.018      0.173
 O2   C2 #3      C1     6    1    1    0     110.670      2.537      0.013      0.035      0.417
 C1   C2 #3      H3     1    1    5    0     112.331      1.782      0.016      0.016      0.227
 H3   C2 #3      C1     5    1    1    0     112.331      1.782      0.004      0.001      0.070
 C1   C2 #3      H4     1    1    5    0     109.298     -1.251      0.016     -0.011      0.227
 H4   C2 #3      C1     5    1    1    0     109.298     -1.251      0.002     -0.001      0.070
 O2   C2 #3      H3     6    1    5    0     110.307      1.730      0.013      0.025      0.436
 H3   C2 #3      O2     5    1    6    0     110.307      1.730      0.004      0.000      0.013
 O2   C2 #3      H4     6    1    5    0     107.825     -0.752      0.013     -0.011      0.436
 H4   C2 #3      O2     5    1    6    0     107.825     -0.752      0.002      0.000      0.013
 H3   C2 #3      H4     5    1    5    0     106.210     -2.626      0.004     -0.003      0.115
 H4   C2 #3      H3     5    1    5    0     106.210     -2.626      0.002     -0.002      0.115
 C2   O2 #4      C3     1    6    2    0     116.091     12.477      0.013      0.065      0.157
 C3   O2 #4      C2     2    6    1    0     116.091     12.477      0.019      0.223      0.375
 O2   C3 #5      C4     6    2    2    0     123.644      2.377      0.019      0.065      0.576
 C4   C3 #5      O2     2    2    6    0     123.644      2.377      0.027      0.019      0.118
 O2   C3 #5      C6     6    2    1    0     111.532     -3.986      0.019     -0.057      0.300
 C6   C3 #5      O2     1    2    6    0     111.532     -3.986      0.054     -0.163      0.300
 C4   C3 #5      C6     2    2    1    0     124.754      2.613      0.027      0.037      0.207
 C6   C3 #5      C4     1    2    2    0     124.754      2.613      0.054      0.072      0.203
 C3   C4 #6      C5     2    2    1    0     126.103      3.962      0.027      0.056      0.207
 C5   C4 #6      C3     1    2    2    0     126.103      3.962      0.002      0.003      0.203
 C3   C4 #6      C8     2    2    1    0     125.646      3.505      0.027      0.050      0.207
 C8   C4 #6      C3     1    2    2    0     125.646      3.505      0.003      0.005      0.203
 C5   C4 #6      C8     1    2    1    0     108.249     -9.794      0.002     -0.010      0.250
 C8   C4 #6      C5     1    2    1    0     108.249     -9.794      0.003     -0.016      0.250
 O1   C5 #7      C4     6    1    2    0     112.410      3.711     -0.001     -0.002      0.387
 C4   C5 #7      O1     2    1    6    0     112.410      3.711      0.002      0.003      0.183
 O1   C5 #7      F9     6    1   11    0     105.072     -1.828     -0.001      0.001      0.300
 F9   C5 #7      O1    11    1    6    0     105.072     -1.828     -0.004      0.006      0.300
 O1   C5 #7      F10    6    1   11    0     108.524      1.624     -0.001     -0.001      0.300
 F10  C5 #7      O1    11    1    6    0     108.524      1.624     -0.003     -0.004      0.300
 C4   C5 #7      F9     2    1   11    0     112.191      1.772      0.002      0.002      0.300
 F9   C5 #7      C4    11    1    2    0     112.191      1.772     -0.004     -0.006      0.300
 C4   C5 #7      F10    2    1   11    0     111.654      1.235      0.002      0.002      0.300
 F10  C5 #7      C4    11    1    2    0     111.654      1.235     -0.003     -0.003      0.300
 F9   C5 #7      F10   11    1   11    0     106.599      0.518     -0.004     -0.003      0.586
 F10  C5 #7      F9    11    1   11    0     106.599      0.518     -0.003     -0.002      0.586
 C3   C6 #8      C7     2    1    1    0     113.153      3.708      0.054      0.099      0.197
 C7   C6 #8      C3     1    1    2    0     113.153      3.708      0.033      0.042      0.136
 C3   C6 #8      F1     2    1   11    0     110.408     -0.011      0.054      0.000      0.300
 F1   C6 #8      C3    11    1    2    0     110.408     -0.011      0.005      0.000      0.300
 C3   C6 #8      F2     2    1   11    0     108.850     -1.569      0.054     -0.064      0.300
 F2   C6 #8      C3    11    1    2    0     108.850     -1.569      0.011     -0.013      0.300
 C7   C6 #8      F1     1    1   11    0     110.706      2.393      0.033      0.041      0.209
 F1   C6 #8      C7    11    1    1    0     110.706      2.393      0.005      0.019      0.633
 C7   C6 #8      F2     1    1   11    0     109.249      0.936      0.033      0.016      0.209
 F2   C6 #8      C7    11    1    1    0     109.249      0.936      0.011      0.016      0.633
 F1   C6 #8      F2    11    1   11    0     104.057     -2.024      0.005     -0.015      0.586
 F2   C6 #8      F1    11    1   11    0     104.057     -2.024      0.011     -0.032      0.586
 C6   C7 #9      F3     1    1   11    0     112.106      3.793      0.033      0.065      0.209
 F3   C7 #9      C6    11    1    1    0     112.106      3.793     -0.005     -0.028      0.633
 C6   C7 #9      F4     1    1   11    0     111.951      3.638      0.033      0.063      0.209
 F4   C7 #9      C6    11    1    1    0     111.951      3.638     -0.003     -0.017      0.633
 C6   C7 #9      F5     1    1   11    0     112.095      3.782      0.033      0.065      0.209
 F5   C7 #9      C6    11    1    1    0     112.095      3.782     -0.002     -0.013      0.633
 F3   C7 #9      F4    11    1   11    0     107.067      0.986     -0.005     -0.007      0.586
 F4   C7 #9      F3    11    1   11    0     107.067      0.986     -0.003     -0.004      0.586
 F3   C7 #9      F5    11    1   11    0     106.891      0.810     -0.005     -0.006      0.586
 F5   C7 #9      F3    11    1   11    0     106.891      0.810     -0.002     -0.003      0.586
 F4   C7 #9      F5    11    1   11    0     106.360      0.279     -0.003     -0.001      0.586
 F5   C7 #9      F4    11    1   11    0     106.360      0.279     -0.002     -0.001      0.586
 C4   C8 #10     F6     2    1   11    0     111.658      1.239      0.003      0.002      0.300
 F6   C8 #10     C4    11    1    2    0     111.658      1.239     -0.002     -0.002      0.300
 C4   C8 #10     F7     2    1   11    0     112.866      2.447      0.003      0.005      0.300
 F7   C8 #10     C4    11    1    2    0     112.866      2.447     -0.004     -0.007      0.300
 C4   C8 #10     F8     2    1   11    0     112.183      1.764      0.003      0.004      0.300
 F8   C8 #10     C4    11    1    2    0     112.183      1.764     -0.008     -0.011      0.300
 F6   C8 #10     F7    11    1   11    0     104.945     -1.136     -0.002      0.004      0.586
 F7   C8 #10     F6    11    1   11    0     104.945     -1.136     -0.004      0.007      0.586
 F6   C8 #10     F8    11    1   11    0     107.190      1.109     -0.002     -0.004      0.586
 F8   C8 #10     F6    11    1   11    0     107.190      1.109     -0.008     -0.013      0.586
 F7   C8 #10     F8    11    1   11    0     107.557      1.476     -0.004     -0.008      0.586
 F8   C8 #10     F7    11    1   11    0     107.557      1.476     -0.008     -0.018      0.586

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6539


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   C3   C4   C6 #8          6  2  2  1         2.716       0.003      0.020
 O2   C3   C6   C4 #6          6  2  1  2        -2.430       0.003      0.020
 C4   C3   C6   O2 #4          2  2  1  6         2.752       0.003      0.020
 C3   C4   C5   C8 #10         2  2  1  1         0.453       0.000      0.030
 C3   C4   C8   C5 #7          2  2  1  1        -0.450       0.000      0.030
 C5   C4   C8   C3 #5          1  2  1  2         0.385       0.000      0.030

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0095


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      O2        6   1   1   6     0     -43.349     1.182   0.408   1.397   0.961
 O1   C1 #2      C2 #3      H3        6   1   1   5     0      80.428     0.733  -0.654   1.072   0.279
 O1   C1 #2      C2 #3      H4        6   1   1   5     0    -161.953     0.145  -0.654   1.072   0.279
 O1   C5 #7      C4 #6      C3        6   1   2   2     0     -27.501    -0.058   0.425   0.168  -0.875
 O1   C5 #7      C4 #6      C8        6   1   2   1     0     152.022     0.192  -0.467   0.000   0.490
 C1   O1 #1      C5 #7      C4        1   6   1   2     0      82.804     0.063   0.000   0.000   0.200
 C1   O1 #1      C5 #7      F9        1   6   1  11     0    -154.910     0.075   0.000   0.000   0.200
 C1   O1 #1      C5 #7      F10       1   6   1  11     0     -41.192     0.045   0.000   0.000   0.200
 C1   C2 #3      O2 #4      C3        1   1   6   2     0      84.062     0.069   0.000   0.000   0.200
 C2   C1 #2      O1 #1      C5        1   1   6   1     0     -47.562    -0.082  -0.681   0.755   0.755
 C2   O2 #4      C3 #5      C4        1   6   2   2     0     -32.796    -1.088  -1.953   3.953  -1.055
 C2   O2 #4      C3 #5      C6        1   6   2   1     0     150.124     0.769   0.000   3.100   0.000
 O2   C2 #3      C1 #2      H1        6   1   1   5     0    -167.441     0.072  -0.654   1.072   0.279
 O2   C2 #3      C1 #2      H2        6   1   1   5     0      74.632     0.622  -0.654   1.072   0.279
 O2   C3 #5      C4 #6      C5        6   2   2   1     0      -8.554     0.265   0.000  12.000   0.000
 O2   C3 #5      C4 #6      C8        6   2   2   1     0     172.003     0.232   0.000  12.000   0.000
 O2   C3 #5      C6 #8      C7        6   2   1   1     0     -78.439     0.000   0.000   0.000   0.000
 O2   C3 #5      C6 #8      F1        6   2   1  11     0     156.853     0.000   0.000   0.000   0.000
 O2   C3 #5      C6 #8      F2        6   2   1  11     0      43.220     0.000   0.000   0.000   0.000
 C3   O2 #4      C2 #3      H3        2   6   1   5     0     -40.871     0.071   0.000   0.000   0.306
 C3   O2 #4      C2 #3      H4        2   6   1   5     0    -156.444     0.102   0.000   0.000   0.306
 C3   C4 #6      C5 #7      F9        2   2   1  11     0    -145.664    -0.398   0.000   0.000  -0.650
 C3   C4 #6      C5 #7      F10       2   2   1  11     0      94.739    -0.405   0.000   0.000  -0.650
 C3   C4 #6      C8 #10     F6        2   2   1  11     0     -27.597    -0.366   0.000   0.000  -0.650
 C3   C4 #6      C8 #10     F7        2   2   1  11     0    -145.541    -0.400   0.000   0.000  -0.650
 C3   C4 #6      C8 #10     F8        2   2   1  11     0      92.757    -0.372   0.000   0.000  -0.650
 C3   C6 #8      C7 #9      F3        2   1   1  11     0    -179.301     0.000   0.000   0.000   0.300
 C3   C6 #8      C7 #9      F4        2   1   1  11     0     -58.954     0.000   0.000   0.000   0.300
 C3   C6 #8      C7 #9      F5        2   1   1  11     0      60.477     0.000   0.000   0.000   0.300
 C4   C3 #5      C6 #8      C7        2   2   1   1     0     104.520    -0.460  -0.494   0.274  -0.630
 C4   C3 #5      C6 #8      F1        2   2   1  11     0     -20.189    -0.485   0.000   0.000  -0.650
 C4   C3 #5      C6 #8      F2        2   2   1  11     0    -133.821    -0.569   0.000   0.000  -0.650
 C5   O1 #1      C1 #2      H1        1   6   1   5     0      77.070     0.759   0.571   0.319   0.570
 C5   O1 #1      C1 #2      H2        1   6   1   5     0    -167.365     0.082   0.571   0.319   0.570
 C5   C4 #6      C3 #5      C6        1   2   2   1     0     168.140     0.503  -0.403  12.000   0.000
 C5   C4 #6      C8 #10     F6        1   2   1  11     0     152.877     0.000   0.000   0.000   0.000
 C5   C4 #6      C8 #10     F7        1   2   1  11     0      34.933     0.000   0.000   0.000   0.000
 C5   C4 #6      C8 #10     F8        1   2   1  11     0     -86.770     0.000   0.000   0.000   0.000
 C6   C3 #5      C4 #6      C8        1   2   2   1     0     -11.303     0.062  -0.403  12.000   0.000
 C8   C4 #6      C5 #7      F9        1   2   1  11     0      33.859     0.000   0.000   0.000   0.000
 C8   C4 #6      C5 #7      F10       1   2   1  11     0     -85.738     0.000   0.000   0.000   0.000
 F1   C6 #8      C7 #9      F3       11   1   1  11     0     -54.755    -0.641  -0.387  -0.543   1.405
 F1   C6 #8      C7 #9      F4       11   1   1  11     0      65.593    -0.694  -0.387  -0.543   1.405
 F1   C6 #8      C7 #9      F5       11   1   1  11     0    -174.976     0.019  -0.387  -0.543   1.405
 F2   C6 #8      C7 #9      F3       11   1   1  11     0      59.264    -0.693  -0.387  -0.543   1.405
 F2   C6 #8      C7 #9      F4       11   1   1  11     0     179.611     0.000  -0.387  -0.543   1.405
 F2   C6 #8      C7 #9      F5       11   1   1  11     0     -60.958    -0.702  -0.387  -0.543   1.405
 H1   C1 #2      C2 #3      H3        5   1   1   5     0     -43.663    -0.362   0.284  -1.386   0.314
 H1   C1 #2      C2 #3      H4        5   1   1   5     0      73.955    -1.059   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H3        5   1   1   5     0    -161.590    -0.064   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H4        5   1   1   5     0     -43.972    -0.372   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -3.2047


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.878    17.820    44.928   -27.108    -0.581    -5.361

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      O1 #1       2.770    0.704    1.478   -0.774   17.643  3.558  0.076 
 C3 #5      O1 #1       2.890    1.275    2.199   -0.924    2.917  3.936  0.063 
 C3 #5      C1 #2       3.145    0.698    1.411   -0.713   -1.342  4.075  0.067 
 C4 #6      C1 #2       3.117    0.794    1.549   -0.756   -6.086  4.075  0.067 
 C4 #6      C2 #3       2.862    2.273    3.577   -1.304   -6.620  4.075  0.067 
 C5 #7      C2 #3       2.827    1.806    2.961   -1.154   26.617  3.938  0.068 
 C5 #7      O2 #4       3.011    0.417    1.002   -0.585  -31.871  3.771  0.068 
 C6 #8      O1 #1       4.354   -0.042    0.010   -0.053  -34.548  3.771  0.068 
 C6 #8      C2 #3       3.683   -0.052    0.158   -0.210   15.285  3.938  0.068 
 C6 #8      C5 #7       3.958   -0.068    0.064   -0.131   55.837  3.938  0.068 
 C7 #9      C2 #3       4.164   -0.061    0.033   -0.094   22.505  3.938  0.068 
 C7 #9      O2 #4       3.160    0.156    0.585   -0.429  -28.228  3.771  0.068 
 C7 #9      C4 #6       3.544    0.042    0.372   -0.330  -19.536  4.075  0.067 
 C8 #10     O1 #1       3.628   -0.064    0.111   -0.175  -43.917  3.771  0.068 
 C8 #10     C1 #2       4.510   -0.044    0.012   -0.056   23.618  3.938  0.068 
 C8 #10     C2 #3       4.283   -0.055    0.023   -0.078   24.852  3.938  0.068 
 C8 #10     O2 #4       3.814   -0.067    0.059   -0.126  -26.627  3.771  0.068 
 C8 #10     C6 #8       3.111    0.496    1.122   -0.625   74.660  3.938  0.068 
 C8 #10     C7 #9       3.925   -0.068    0.071   -0.139   98.698  3.938  0.068 
 F1 #11     O2 #4       3.567   -0.059    0.028   -0.086    8.350  3.331  0.068 
 F1 #11     C4 #6       2.824    0.776    1.382   -0.606    8.145  3.797  0.045 
 F1 #11     C8 #10      2.736    0.684    1.299   -0.616  -46.937  3.604  0.052 
 F2 #12     O2 #4       2.667    0.398    0.972   -0.574   11.118  3.331  0.068 
 F2 #12     C4 #6       3.539   -0.033    0.108   -0.141    6.521  3.797  0.045 
 F3 #13     C3 #5       3.764   -0.045    0.050   -0.094    1.365  3.797  0.045 
 F3 #13     F1 #11      2.788   -0.059    0.195   -0.254   10.143  2.992  0.080 
 F3 #13     F2 #12      2.803   -0.063    0.183   -0.246   10.093  2.992  0.080 
 F4 #14     O2 #4       3.758   -0.047    0.014   -0.061   10.575  3.331  0.068 
 F4 #14     C3 #5       2.963    0.397    0.842   -0.445    1.728  3.797  0.045 
 F4 #14     C4 #6       3.493   -0.027    0.127   -0.154    8.808  3.797  0.045 
 F4 #14     C8 #10      3.546   -0.051    0.064   -0.115  -36.365  3.604  0.052 
 F4 #14     F1 #11      2.879   -0.076    0.130   -0.206    9.828  2.992  0.080 
 F5 #15     C2 #3       3.758   -0.048    0.030   -0.079   -8.303  3.604  0.052 
 F5 #15     O2 #4       2.957    0.003    0.297   -0.294   13.393  3.331  0.068 
 F5 #15     C3 #5       2.980    0.364    0.793   -0.429    1.719  3.797  0.045 
 F5 #15     C4 #6       4.128   -0.036    0.015   -0.052    7.469  3.797  0.045 
 F5 #15     F2 #12      2.819   -0.066    0.170   -0.237   10.037  2.992  0.080 
 F6 #16     C3 #5       2.839    0.722    1.307   -0.585    1.802  3.797  0.045 
 F6 #16     C5 #7       3.570   -0.052    0.058   -0.110  -25.686  3.604  0.052 
 F6 #16     C6 #8       2.814    0.454    0.968   -0.514  -32.251  3.604  0.052 
 F6 #16     C7 #9       3.189    0.006    0.235   -0.229  -35.552  3.604  0.052 
 F6 #16     F1 #11      2.305    0.865    1.736   -0.870   16.303  2.992  0.080 
 F6 #16     F4 #14      2.584    0.071    0.488   -0.416   14.574  2.992  0.080 
 F7 #17     C3 #5       3.595   -0.038    0.089   -0.127    1.429  3.797  0.045 
 F7 #17     C5 #7       2.606    1.266    2.107   -0.841  -35.012  3.604  0.052 
 F8 #18     C3 #5       3.270    0.044    0.280   -0.236    1.568  3.797  0.045 
 F8 #18     C5 #7       3.067    0.078    0.373   -0.295  -29.838  3.604  0.052 
 F8 #18     C6 #8       3.607   -0.052    0.051   -0.103  -25.258  3.604  0.052 
 F8 #18     F1 #11      2.825   -0.068    0.166   -0.233   13.354  2.992  0.080 
 F9 #19     C1 #2       3.466   -0.049    0.085   -0.133   -6.743  3.604  0.052 
 F9 #19     C3 #5       3.590   -0.038    0.091   -0.129    1.431  3.797  0.045 
 F9 #19     C8 #10      2.584    1.396    2.282   -0.887  -37.229  3.604  0.052 
 F9 #19     F7 #17      2.479    0.241    0.785   -0.544   15.177  2.992  0.080 
 F9 #19     F8 #18      2.755   -0.049    0.226   -0.275   13.687  2.992  0.080 
 F10 #20    C1 #2       2.598    1.311    2.168   -0.857   -8.953  3.604  0.052 
 F10 #20    C2 #3       2.908    0.263    0.679   -0.416  -10.686  3.604  0.052 
 F10 #20    O2 #4       3.576   -0.058    0.027   -0.085   11.105  3.331  0.068 
 F10 #20    C3 #5       3.285    0.037    0.266   -0.229    1.562  3.797  0.045 
 F10 #20    C8 #10      3.052    0.090    0.395   -0.305  -31.619  3.604  0.052 
 F10 #20    F7 #17      2.749   -0.047    0.232   -0.279   13.715  2.992  0.080 
 H1 #21     O2 #4       3.372   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H1 #21     C3 #5       4.013   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H1 #21     C4 #6       3.786   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H1 #21     C5 #7       2.791    0.274    0.565   -0.292    0.000  3.599  0.028 
 H1 #21     F10 #20     2.502    0.089    0.338   -0.250    0.000  2.981  0.040 
 H2 #22     O2 #4       2.800    0.072    0.287   -0.216    0.000  3.325  0.035 
 H2 #22     C3 #5       3.746   -0.025    0.029   -0.053    0.000  3.793  0.025 
 H2 #22     C4 #6       3.925   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H2 #22     C5 #7       3.280   -0.013    0.089   -0.103    0.000  3.599  0.028 
 H3 #23     O1 #1       2.926    0.009    0.172   -0.162    0.000  3.325  0.035 
 H3 #23     C3 #5       2.560    1.269    1.889   -0.620    0.000  3.793  0.025 
 H3 #23     C4 #6       2.780    0.513    0.880   -0.367    0.000  3.793  0.025 
 H3 #23     C5 #7       2.796    0.267    0.556   -0.289    0.000  3.599  0.028 
 H3 #23     C6 #8       3.810   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H3 #23     F10 #20     2.457    0.135    0.416   -0.281    0.000  2.981  0.040 
 H3 #23     H1 #21      2.451    0.070    0.221   -0.150    0.000  2.970  0.022 
 H3 #23     H2 #22      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4 #24     O1 #1       3.367   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H4 #24     C3 #5       3.271    0.023    0.152   -0.129    0.000  3.793  0.025 
 H4 #24     C4 #6       3.925   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H4 #24     H1 #21      2.591    0.011    0.116   -0.105    0.000  2.970  0.022 
 H4 #24     H2 #22      2.376    0.128    0.311   -0.183    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JESFES
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    N1 #2         8    H1 #3        23    C1 #4         1
 H2 #5         5    H3 #6         5    H4 #7         5    N1K #8        8
 N1E #9        8    N1N #10       8    H1K #11      23    C1K #12       1
 H1E #13      23    C1E #14       1    H1N #15      23    C1N #16       1
 H2K #17       5    H3K #18       5    H4K #19       5    H2E #20       5
 H3E #21       5    H4E #22       5    H2N #23       5    H3N #24       5
 H4N #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     N1 #2       NR     H1 #3       HNR    C1 #4       CR  
 H2 #5       HC     H3 #6       HC     H4 #7       HC     N1K #8      NR  
 N1E #9      NR     N1N #10     NR     H1K #11     HNR    C1K #12     CR  
 H1E #13     HNR    C1E #14     CR     H1N #15     HNR    C1N #16     CR  
 H2K #17     HC     H3K #18     HC     H4K #19     HC     H2E #20     HC  
 H3E #21     HC     H4E #22     HC     H2N #23     HC     H3N #24     HC  
 H4N #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     1.388    N1 #2     -0.977    H1 #3      0.360    C1 #4      0.270
 H2 #5      0.000    H3 #6      0.000    H4 #7      0.000    N1K #8    -0.977
 N1E #9    -0.977    N1N #10   -0.977    H1K #11    0.360    C1K #12    0.270
 H1E #13    0.360    C1E #14    0.270    H1N #15    0.360    C1N #16    0.270
 H2K #17    0.000    H3K #18    0.000    H4K #19    0.000    H2E #20    0.000
 H3E #21    0.000    H4E #22    0.000    H2N #23    0.000    H3N #24    0.000
 H4N #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    N1 #2      0.000    H1 #3      0.000    C1 #4      0.000
 H2 #5      0.000    H3 #6      0.000    H4 #7      0.000    N1K #8     0.000
 N1E #9     0.000    N1N #10    0.000    H1K #11    0.000    C1K #12    0.000
 H1E #13    0.000    C1E #14    0.000    H1N #15    0.000    C1N #16    0.000
 H2K #17    0.000    H3K #18    0.000    H4K #19    0.000    H2E #20    0.000
 H3E #21    0.000    H4E #22    0.000    H2N #23    0.000    H3N #24    0.000
 H4N #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -342.47108
 
 Bond Stretching          4.45693
 Angle Bending            3.96213
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.98667
 Bond Torsion
     Rotatable Bonds     -4.81419
     Ring Bonds           0.00000
     Total Torsion       -4.81419
 Nonbonded
     vdW Repulsion       20.04527
     vdW Attraction     -13.99719
     Net vdW              6.04808
 Electrostatic         -351.13737
 
     RMS gradient =  2.77E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     N1 #2         19    8     0      1.643    1.700   -0.057     1.096     4.254
 SI1 #1     N1K #8        19    8     0      1.643    1.700   -0.057     1.096     4.254
 SI1 #1     N1E #9        19    8     0      1.643    1.700   -0.057     1.096     4.254
 SI1 #1     N1N #10       19    8     0      1.643    1.700   -0.057     1.096     4.254
 N1 #2      H1 #3          8   23     0      1.014    1.019   -0.005     0.010     6.490
 N1 #2      C1 #4          8    1     0      1.449    1.451   -0.002     0.002     5.084
 C1 #4      H2 #5          1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #4      H3 #6          1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #4      H4 #7          1    5     0      1.096    1.093    0.003     0.002     4.766
 N1K #8     H1K #11        8   23     0      1.014    1.019   -0.005     0.010     6.490
 N1K #8     C1K #12        8    1     0      1.449    1.451   -0.002     0.002     5.084
 N1E #9     H1E #13        8   23     0      1.014    1.019   -0.005     0.010     6.490
 N1E #9     C1E #14        8    1     0      1.449    1.451   -0.002     0.002     5.084
 N1N #10    H1N #15        8   23     0      1.014    1.019   -0.005     0.010     6.490
 N1N #10    C1N #16        8    1     0      1.449    1.451   -0.002     0.002     5.084
 C1K #12    H2K #17        1    5     0      1.096    1.093    0.003     0.002     4.766
 C1K #12    H3K #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1K #12    H4K #19        1    5     0      1.096    1.093    0.003     0.002     4.766
 C1E #14    H2E #20        1    5     0      1.096    1.093    0.003     0.002     4.766
 C1E #14    H3E #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1E #14    H4E #22        1    5     0      1.096    1.093    0.003     0.002     4.766
 C1N #16    H2N #23        1    5     0      1.096    1.093    0.003     0.002     4.766
 C1N #16    H3N #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1N #16    H4N #25        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     4.4569


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   SI1 #1     N1K    8   19    8    0     108.742    108.099      0.643      0.008      0.862
 N1   SI1 #1     N1E    8   19    8    0     110.940    108.099      2.841      0.150      0.862
 N1   SI1 #1     N1N    8   19    8    0     108.742    108.099      0.643      0.008      0.862
 N1K  SI1 #1     N1E    8   19    8    0     108.742    108.099      0.643      0.008      0.862
 N1K  SI1 #1     N1N    8   19    8    0     110.940    108.099      2.841      0.150      0.862
 N1E  SI1 #1     N1N    8   19    8    0     108.742    108.099      0.643      0.008      0.862
 SI1  N1 #2      H1    19    8   23    0     106.257    112.000     -5.743      0.408      0.542
 SI1  N1 #2      C1    19    8    1    0     127.587    122.759      4.828      0.385      0.779
 H1   N1 #2      C1    23    8    1    0     109.230    109.062      0.168      0.000      0.763
 N1   C1 #4      H2     8    1    5    0     111.747    110.297      1.450      0.030      0.653
 N1   C1 #4      H3     8    1    5    0     109.627    110.297     -0.670      0.006      0.653
 N1   C1 #4      H4     8    1    5    0     111.776    110.297      1.479      0.031      0.653
 H2   C1 #4      H3     5    1    5    0     107.151    108.836     -1.685      0.032      0.516
 H2   C1 #4      H4     5    1    5    0     108.670    108.836     -0.166      0.000      0.516
 H3   C1 #4      H4     5    1    5    0     107.682    108.836     -1.154      0.015      0.516
 SI1  N1K #8     H1K   19    8   23    0     106.257    112.000     -5.743      0.408      0.542
 SI1  N1K #8     C1K   19    8    1    0     127.587    122.759      4.828      0.385      0.779
 H1K  N1K #8     C1K   23    8    1    0     109.230    109.062      0.168      0.000      0.763
 SI1  N1E #9     H1E   19    8   23    0     106.257    112.000     -5.743      0.408      0.542
 SI1  N1E #9     C1E   19    8    1    0     127.587    122.759      4.828      0.385      0.779
 H1E  N1E #9     C1E   23    8    1    0     109.230    109.062      0.168      0.000      0.763
 SI1  N1N #10    H1N   19    8   23    0     106.257    112.000     -5.743      0.408      0.542
 SI1  N1N #10    C1N   19    8    1    0     127.587    122.759      4.828      0.385      0.779
 H1N  N1N #10    C1N   23    8    1    0     109.230    109.062      0.168      0.000      0.763
 N1K  C1K #12    H2K    8    1    5    0     111.747    110.297      1.450      0.030      0.653
 N1K  C1K #12    H3K    8    1    5    0     109.626    110.297     -0.671      0.006      0.653
 N1K  C1K #12    H4K    8    1    5    0     111.777    110.297      1.480      0.031      0.653
 H2K  C1K #12    H3K    5    1    5    0     107.151    108.836     -1.685      0.032      0.516
 H2K  C1K #12    H4K    5    1    5    0     108.670    108.836     -0.166      0.000      0.516
 H3K  C1K #12    H4K    5    1    5    0     107.681    108.836     -1.155      0.015      0.516
 N1E  C1E #14    H2E    8    1    5    0     111.747    110.297      1.450      0.030      0.653
 N1E  C1E #14    H3E    8    1    5    0     109.626    110.297     -0.671      0.006      0.653
 N1E  C1E #14    H4E    8    1    5    0     111.777    110.297      1.480      0.031      0.653
 H2E  C1E #14    H3E    5    1    5    0     107.151    108.836     -1.685      0.032      0.516
 H2E  C1E #14    H4E    5    1    5    0     108.670    108.836     -0.166      0.000      0.516
 H3E  C1E #14    H4E    5    1    5    0     107.681    108.836     -1.155      0.015      0.516
 N1N  C1N #16    H2N    8    1    5    0     111.747    110.297      1.450      0.030      0.653
 N1N  C1N #16    H3N    8    1    5    0     109.626    110.297     -0.671      0.006      0.653
 N1N  C1N #16    H4N    8    1    5    0     111.777    110.297      1.480      0.031      0.653
 H2N  C1N #16    H3N    5    1    5    0     107.150    108.836     -1.686      0.033      0.516
 H2N  C1N #16    H4N    5    1    5    0     108.670    108.836     -0.166      0.000      0.516
 H3N  C1N #16    H4N    5    1    5    0     107.682    108.836     -1.154      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9621


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   SI1 #1     N1K    8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 N1K  SI1 #1     N1     8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 N1   SI1 #1     N1E    8   19    8    0     110.940      2.841     -0.057     -0.121      0.300
 N1E  SI1 #1     N1     8   19    8    0     110.940      2.841     -0.057     -0.121      0.300
 N1   SI1 #1     N1N    8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 N1N  SI1 #1     N1     8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 N1K  SI1 #1     N1E    8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 N1E  SI1 #1     N1K    8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 N1K  SI1 #1     N1N    8   19    8    0     110.940      2.841     -0.057     -0.121      0.300
 N1N  SI1 #1     N1K    8   19    8    0     110.940      2.841     -0.057     -0.121      0.300
 N1E  SI1 #1     N1N    8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 N1N  SI1 #1     N1E    8   19    8    0     108.742      0.643     -0.057     -0.027      0.300
 SI1  N1 #2      H1    19    8   23    0     106.257     -5.743     -0.057      0.285      0.350
 H1   N1 #2      SI1   23    8   19    0     106.257     -5.743     -0.005      0.003      0.050
 SI1  N1 #2      C1    19    8    1    0     127.587      4.828     -0.057     -0.343      0.500
 C1   N1 #2      SI1    1    8   19    0     127.587      4.828     -0.002     -0.008      0.300
 H1   N1 #2      C1    23    8    1    0     109.230      0.168     -0.005      0.000      0.135
 C1   N1 #2      H1     1    8   23    0     109.230      0.168     -0.002      0.000      0.309
 N1   C1 #4      H2     8    1    5    0     111.747      1.450     -0.002     -0.003      0.358
 H2   C1 #4      N1     5    1    8    0     111.747      1.450      0.003      0.000      0.027
 N1   C1 #4      H3     8    1    5    0     109.627     -0.670     -0.002      0.001      0.358
 H3   C1 #4      N1     5    1    8    0     109.627     -0.670      0.002      0.000      0.027
 N1   C1 #4      H4     8    1    5    0     111.776      1.479     -0.002     -0.003      0.358
 H4   C1 #4      N1     5    1    8    0     111.776      1.479      0.003      0.000      0.027
 H2   C1 #4      H3     5    1    5    0     107.151     -1.685      0.003     -0.001      0.115
 H3   C1 #4      H2     5    1    5    0     107.151     -1.685      0.002     -0.001      0.115
 H2   C1 #4      H4     5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H4   C1 #4      H2     5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H3   C1 #4      H4     5    1    5    0     107.682     -1.154      0.002     -0.001      0.115
 H4   C1 #4      H3     5    1    5    0     107.682     -1.154      0.003     -0.001      0.115
 SI1  N1K #8     H1K   19    8   23    0     106.257     -5.743     -0.057      0.285      0.350
 H1K  N1K #8     SI1   23    8   19    0     106.257     -5.743     -0.005      0.003      0.050
 SI1  N1K #8     C1K   19    8    1    0     127.587      4.828     -0.057     -0.343      0.500
 C1K  N1K #8     SI1    1    8   19    0     127.587      4.828     -0.002     -0.008      0.300
 H1K  N1K #8     C1K   23    8    1    0     109.230      0.168     -0.005      0.000      0.135
 C1K  N1K #8     H1K    1    8   23    0     109.230      0.168     -0.002      0.000      0.309
 SI1  N1E #9     H1E   19    8   23    0     106.257     -5.743     -0.057      0.285      0.350
 H1E  N1E #9     SI1   23    8   19    0     106.257     -5.743     -0.005      0.003      0.050
 SI1  N1E #9     C1E   19    8    1    0     127.587      4.828     -0.057     -0.343      0.500
 C1E  N1E #9     SI1    1    8   19    0     127.587      4.828     -0.002     -0.008      0.300
 H1E  N1E #9     C1E   23    8    1    0     109.230      0.168     -0.005      0.000      0.135
 C1E  N1E #9     H1E    1    8   23    0     109.230      0.168     -0.002      0.000      0.309
 SI1  N1N #10    H1N   19    8   23    0     106.257     -5.743     -0.057      0.285      0.350
 H1N  N1N #10    SI1   23    8   19    0     106.257     -5.743     -0.005      0.003      0.050
 SI1  N1N #10    C1N   19    8    1    0     127.587      4.828     -0.057     -0.343      0.500
 C1N  N1N #10    SI1    1    8   19    0     127.587      4.828     -0.002     -0.008      0.300
 H1N  N1N #10    C1N   23    8    1    0     109.230      0.168     -0.005      0.000      0.135
 C1N  N1N #10    H1N    1    8   23    0     109.230      0.168     -0.002      0.000      0.309
 N1K  C1K #12    H2K    8    1    5    0     111.747      1.450     -0.002     -0.003      0.358
 H2K  C1K #12    N1K    5    1    8    0     111.747      1.450      0.003      0.000      0.027
 N1K  C1K #12    H3K    8    1    5    0     109.626     -0.671     -0.002      0.001      0.358
 H3K  C1K #12    N1K    5    1    8    0     109.626     -0.671      0.002      0.000      0.027
 N1K  C1K #12    H4K    8    1    5    0     111.777      1.480     -0.002     -0.003      0.358
 H4K  C1K #12    N1K    5    1    8    0     111.777      1.480      0.003      0.000      0.027
 H2K  C1K #12    H3K    5    1    5    0     107.151     -1.685      0.003     -0.001      0.115
 H3K  C1K #12    H2K    5    1    5    0     107.151     -1.685      0.002     -0.001      0.115
 H2K  C1K #12    H4K    5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H4K  C1K #12    H2K    5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H3K  C1K #12    H4K    5    1    5    0     107.681     -1.155      0.002     -0.001      0.115
 H4K  C1K #12    H3K    5    1    5    0     107.681     -1.155      0.003     -0.001      0.115
 N1E  C1E #14    H2E    8    1    5    0     111.747      1.450     -0.002     -0.003      0.358
 H2E  C1E #14    N1E    5    1    8    0     111.747      1.450      0.003      0.000      0.027
 N1E  C1E #14    H3E    8    1    5    0     109.626     -0.671     -0.002      0.001      0.358
 H3E  C1E #14    N1E    5    1    8    0     109.626     -0.671      0.002      0.000      0.027
 N1E  C1E #14    H4E    8    1    5    0     111.777      1.480     -0.002     -0.003      0.358
 H4E  C1E #14    N1E    5    1    8    0     111.777      1.480      0.003      0.000      0.027
 H2E  C1E #14    H3E    5    1    5    0     107.151     -1.685      0.003     -0.001      0.115
 H3E  C1E #14    H2E    5    1    5    0     107.151     -1.685      0.002     -0.001      0.115
 H2E  C1E #14    H4E    5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H4E  C1E #14    H2E    5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H3E  C1E #14    H4E    5    1    5    0     107.681     -1.155      0.002     -0.001      0.115
 H4E  C1E #14    H3E    5    1    5    0     107.681     -1.155      0.003     -0.001      0.115
 N1N  C1N #16    H2N    8    1    5    0     111.747      1.450     -0.002     -0.003      0.358
 H2N  C1N #16    N1N    5    1    8    0     111.747      1.450      0.003      0.000      0.027
 N1N  C1N #16    H3N    8    1    5    0     109.626     -0.671     -0.002      0.001      0.358
 H3N  C1N #16    N1N    5    1    8    0     109.626     -0.671      0.002      0.000      0.027
 N1N  C1N #16    H4N    8    1    5    0     111.777      1.480     -0.002     -0.003      0.358
 H4N  C1N #16    N1N    5    1    8    0     111.777      1.480      0.003      0.000      0.027
 H2N  C1N #16    H3N    5    1    5    0     107.150     -1.686      0.003     -0.001      0.115
 H3N  C1N #16    H2N    5    1    5    0     107.150     -1.686      0.002     -0.001      0.115
 H2N  C1N #16    H4N    5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H4N  C1N #16    H2N    5    1    5    0     108.670     -0.166      0.003      0.000      0.115
 H3N  C1N #16    H4N    5    1    5    0     107.682     -1.154      0.002     -0.001      0.115
 H4N  C1N #16    H3N    5    1    5    0     107.682     -1.154      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9867


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 SI1  N1   H1   C1 #4         19  8 23  1        36.664       0.000      0.000
 SI1  N1   C1   H1 #3         19  8  1 23       -46.337       0.000      0.000
 H1   N1   C1   SI1 #1        23  8  1 19        37.382       0.000      0.000
 SI1  N1K  H1K  C1K #12       19  8 23  1       -36.664       0.000      0.000
 SI1  N1K  C1K  H1K #11       19  8  1 23        46.337       0.000      0.000
 H1K  N1K  C1K  SI1 #1        23  8  1 19       -37.382       0.000      0.000
 SI1  N1E  H1E  C1E #14       19  8 23  1        36.664       0.000      0.000
 SI1  N1E  C1E  H1E #13       19  8  1 23       -46.337       0.000      0.000
 H1E  N1E  C1E  SI1 #1        23  8  1 19        37.382       0.000      0.000
 SI1  N1N  H1N  C1N #16       19  8 23  1       -36.665       0.000      0.000
 SI1  N1N  C1N  H1N #15       19  8  1 23        46.337       0.000      0.000
 H1N  N1N  C1N  SI1 #1        23  8  1 19       -37.382       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  N1 #2      C1 #4      H2       19   8   1   5     0     -57.268    -0.210   0.000  -0.300   0.500
 SI1  N1 #2      C1 #4      H3       19   8   1   5     0    -175.908     0.004   0.000  -0.300   0.500
 SI1  N1 #2      C1 #4      H4       19   8   1   5     0      64.770    -0.238   0.000  -0.300   0.500
 SI1  N1K #8     C1K #12    H2K      19   8   1   5     0      57.268    -0.210   0.000  -0.300   0.500
 SI1  N1K #8     C1K #12    H3K      19   8   1   5     0     175.908     0.004   0.000  -0.300   0.500
 SI1  N1K #8     C1K #12    H4K      19   8   1   5     0     -64.771    -0.238   0.000  -0.300   0.500
 SI1  N1E #9     C1E #14    H2E      19   8   1   5     0     -57.268    -0.210   0.000  -0.300   0.500
 SI1  N1E #9     C1E #14    H3E      19   8   1   5     0    -175.908     0.004   0.000  -0.300   0.500
 SI1  N1E #9     C1E #14    H4E      19   8   1   5     0      64.771    -0.238   0.000  -0.300   0.500
 SI1  N1N #10    C1N #16    H2N      19   8   1   5     0      57.268    -0.210   0.000  -0.300   0.500
 SI1  N1N #10    C1N #16    H3N      19   8   1   5     0     175.908     0.004   0.000  -0.300   0.500
 SI1  N1N #10    C1N #16    H4N      19   8   1   5     0     -64.770    -0.238   0.000  -0.300   0.500
 N1   SI1 #1     N1K #8     H1K       8  19   8  23     0      44.962     0.033   0.000   0.000   0.225
 N1   SI1 #1     N1K #8     C1K       8  19   8   1     0     176.064     0.002   0.000   0.000   0.225
 N1   SI1 #1     N1E #9     H1E       8  19   8  23     0      74.584     0.031   0.000   0.000   0.225
 N1   SI1 #1     N1E #9     C1E       8  19   8   1     0     -56.518     0.002   0.000   0.000   0.225
 N1   SI1 #1     N1N #10    H1N       8  19   8  23     0     165.870     0.029   0.000   0.000   0.225
 N1   SI1 #1     N1N #10    C1N       8  19   8   1     0     -63.028     0.001   0.000   0.000   0.225
 H1   N1 #2      SI1 #1     N1K      23   8  19   8     0    -165.870     0.029   0.000   0.000   0.225
 H1   N1 #2      SI1 #1     N1E      23   8  19   8     0      74.584     0.031   0.000   0.000   0.225
 H1   N1 #2      SI1 #1     N1N      23   8  19   8     0     -44.963     0.033   0.000   0.000   0.225
 H1   N1 #2      C1 #4      H2       23   8   1   5     0     172.743     0.005  -0.152  -0.440   0.357
 H1   N1 #2      C1 #4      H3       23   8   1   5     0      54.102    -0.401  -0.152  -0.440   0.357
 H1   N1 #2      C1 #4      H4       23   8   1   5     0     -65.219    -0.464  -0.152  -0.440   0.357
 C1   N1 #2      SI1 #1     N1K       1   8  19   8     0      63.028     0.001   0.000   0.000   0.225
 C1   N1 #2      SI1 #1     N1E       1   8  19   8     0     -56.518     0.002   0.000   0.000   0.225
 C1   N1 #2      SI1 #1     N1N       1   8  19   8     0    -176.065     0.002   0.000   0.000   0.225
 N1K  SI1 #1     N1E #9     H1E       8  19   8  23     0     -44.963     0.033   0.000   0.000   0.225
 N1K  SI1 #1     N1E #9     C1E       8  19   8   1     0    -176.065     0.002   0.000   0.000   0.225
 N1K  SI1 #1     N1N #10    H1N       8  19   8  23     0     -74.584     0.031   0.000   0.000   0.225
 N1K  SI1 #1     N1N #10    C1N       8  19   8   1     0      56.518     0.002   0.000   0.000   0.225
 N1E  SI1 #1     N1K #8     H1K       8  19   8  23     0     165.870     0.029   0.000   0.000   0.225
 N1E  SI1 #1     N1K #8     C1K       8  19   8   1     0     -63.028     0.001   0.000   0.000   0.225
 N1E  SI1 #1     N1N #10    H1N       8  19   8  23     0      44.962     0.033   0.000   0.000   0.225
 N1E  SI1 #1     N1N #10    C1N       8  19   8   1     0     176.064     0.002   0.000   0.000   0.225
 N1N  SI1 #1     N1K #8     H1K       8  19   8  23     0     -74.584     0.031   0.000   0.000   0.225
 N1N  SI1 #1     N1K #8     C1K       8  19   8   1     0      56.518     0.002   0.000   0.000   0.225
 N1N  SI1 #1     N1E #9     H1E       8  19   8  23     0    -165.870     0.029   0.000   0.000   0.225
 N1N  SI1 #1     N1E #9     C1E       8  19   8   1     0      63.028     0.001   0.000   0.000   0.225
 H1K  N1K #8     C1K #12    H2K      23   8   1   5     0    -172.742     0.005  -0.152  -0.440   0.357
 H1K  N1K #8     C1K #12    H3K      23   8   1   5     0     -54.102    -0.401  -0.152  -0.440   0.357
 H1K  N1K #8     C1K #12    H4K      23   8   1   5     0      65.219    -0.464  -0.152  -0.440   0.357
 H1E  N1E #9     C1E #14    H2E      23   8   1   5     0     172.743     0.005  -0.152  -0.440   0.357
 H1E  N1E #9     C1E #14    H3E      23   8   1   5     0      54.102    -0.401  -0.152  -0.440   0.357
 H1E  N1E #9     C1E #14    H4E      23   8   1   5     0     -65.219    -0.464  -0.152  -0.440   0.357
 H1N  N1N #10    C1N #16    H2N      23   8   1   5     0    -172.742     0.005  -0.152  -0.440   0.357
 H1N  N1N #10    C1N #16    H3N      23   8   1   5     0     -54.102    -0.401  -0.152  -0.440   0.357
 H1N  N1N #10    C1N #16    H4N      23   8   1   5     0      65.219    -0.464  -0.152  -0.440   0.357

   TOTAL TORSION STRAIN ENERGY =    -4.8142


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -349.903     6.048    20.045   -13.997  -351.137    -4.814

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H2 #5      SI1 #1      3.076    0.902    1.475   -0.573    0.000  4.290  0.033 
 H2 #5      H1 #3       2.946   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H3 #6      SI1 #1      3.659    0.047    0.235   -0.188    0.000  4.290  0.033 
 H3 #6      H1 #3       2.334    0.052    0.187   -0.135    0.000  2.792  0.021 
 H4 #7      SI1 #1      3.125    0.748    1.266   -0.517    0.000  4.290  0.033 
 H4 #7      H1 #3       2.435    0.011    0.115   -0.103    0.000  2.792  0.021 
 N1K #8     C1 #4       3.384    0.111    0.515   -0.403  -19.130  3.984  0.070 
 N1K #8     H2 #5       3.116    0.044    0.204   -0.160    0.000  3.667  0.028 
 N1K #8     H4 #7       3.891   -0.025    0.013   -0.038    0.000  3.667  0.028 
 N1E #9     C1 #4       3.381    0.115    0.521   -0.406  -19.149  3.984  0.070 
 N1E #9     H2 #5       3.748   -0.027    0.021   -0.048    0.000  3.667  0.028 
 N1E #9     H4 #7       3.167    0.025    0.168   -0.144    0.000  3.667  0.028 
 N1N #10    H1 #3       2.694   -0.017    0.014   -0.031  -31.928  2.657  0.017 
 N1N #10    C1 #4       4.079   -0.068    0.052   -0.120  -15.911  3.984  0.070 
 H1K #11    N1 #2       2.694   -0.017    0.014   -0.031  -31.929  2.657  0.017 
 H1K #11    C1 #4       3.388   -0.032    0.021   -0.053    9.389  3.276  0.033 
 C1K #12    N1 #2       4.079   -0.068    0.052   -0.120  -15.911  3.984  0.070 
 C1K #12    N1E #9      3.384    0.111    0.515   -0.403  -19.130  3.984  0.070 
 C1K #12    N1N #10     3.381    0.115    0.521   -0.406  -19.149  3.984  0.070 
 H1E #13    C1 #4       3.230   -0.033    0.040   -0.073    9.841  3.276  0.033 
 H1E #13    H4 #7       2.883   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H1E #13    N1K #8      2.694   -0.017    0.014   -0.031  -31.929  2.657  0.017 
 H1E #13    C1K #12     3.388   -0.032    0.021   -0.053    9.389  3.276  0.033 
 C1E #14    N1 #2       3.381    0.115    0.521   -0.406  -19.149  3.984  0.070 
 C1E #14    H1 #3       3.230   -0.033    0.040   -0.073    9.841  3.276  0.033 
 C1E #14    C1 #4       3.942   -0.068    0.067   -0.135    6.064  3.938  0.068 
 C1E #14    H4 #7       3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 C1E #14    N1K #8      4.079   -0.068    0.052   -0.120  -15.911  3.984  0.070 
 C1E #14    N1N #10     3.384    0.111    0.515   -0.403  -19.130  3.984  0.070 
 H1N #15    N1E #9      2.694   -0.017    0.014   -0.031  -31.929  2.657  0.017 
 H1N #15    C1K #12     3.230   -0.033    0.040   -0.073    9.841  3.276  0.033 
 H1N #15    C1E #14     3.388   -0.032    0.021   -0.053    9.389  3.276  0.033 
 C1N #16    N1 #2       3.384    0.111    0.515   -0.403  -19.130  3.984  0.070 
 C1N #16    H1 #3       3.388   -0.032    0.021   -0.053    9.389  3.276  0.033 
 C1N #16    N1K #8      3.381    0.115    0.521   -0.406  -19.149  3.984  0.070 
 C1N #16    N1E #9      4.079   -0.068    0.052   -0.120  -15.911  3.984  0.070 
 C1N #16    H1K #11     3.230   -0.033    0.040   -0.073    9.841  3.276  0.033 
 C1N #16    C1K #12     3.942   -0.068    0.067   -0.135    6.064  3.938  0.068 
 H2K #17    SI1 #1      3.076    0.902    1.475   -0.573    0.000  4.290  0.033 
 H2K #17    N1E #9      3.116    0.044    0.204   -0.160    0.000  3.667  0.028 
 H2K #17    N1N #10     3.748   -0.027    0.021   -0.048    0.000  3.667  0.028 
 H2K #17    H1K #11     2.946   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H3K #18    SI1 #1      3.659    0.047    0.235   -0.188    0.000  4.290  0.033 
 H3K #18    H1K #11     2.334    0.052    0.187   -0.135    0.000  2.792  0.021 
 H4K #19    SI1 #1      3.125    0.748    1.266   -0.517    0.000  4.290  0.033 
 H4K #19    N1E #9      3.891   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H4K #19    N1N #10     3.167    0.025    0.168   -0.144    0.000  3.667  0.028 
 H4K #19    H1K #11     2.435    0.011    0.115   -0.103    0.000  2.792  0.021 
 H4K #19    H1N #15     2.883   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H4K #19    C1N #16     3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H2E #20    SI1 #1      3.076    0.902    1.475   -0.573    0.000  4.290  0.033 
 H2E #20    N1 #2       3.748   -0.027    0.021   -0.048    0.000  3.667  0.028 
 H2E #20    N1N #10     3.116    0.044    0.204   -0.160    0.000  3.667  0.028 
 H2E #20    H1E #13     2.946   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H3E #21    SI1 #1      3.659    0.047    0.235   -0.188    0.000  4.290  0.033 
 H3E #21    H1E #13     2.334    0.052    0.187   -0.135    0.000  2.792  0.021 
 H4E #22    SI1 #1      3.125    0.748    1.266   -0.517    0.000  4.290  0.033 
 H4E #22    N1 #2       3.167    0.025    0.168   -0.144    0.000  3.667  0.028 
 H4E #22    H1 #3       2.883   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H4E #22    C1 #4       3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H4E #22    H4 #7       2.781   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H4E #22    N1N #10     3.891   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H4E #22    H1E #13     2.435    0.011    0.115   -0.103    0.000  2.792  0.021 
 H2N #23    SI1 #1      3.076    0.902    1.475   -0.573    0.000  4.290  0.033 
 H2N #23    N1 #2       3.116    0.044    0.204   -0.160    0.000  3.667  0.028 
 H2N #23    N1K #8      3.748   -0.027    0.021   -0.048    0.000  3.667  0.028 
 H2N #23    H1N #15     2.946   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H3N #24    SI1 #1      3.659    0.047    0.235   -0.188    0.000  4.290  0.033 
 H3N #24    H1N #15     2.334    0.052    0.187   -0.135    0.000  2.792  0.021 
 H4N #25    SI1 #1      3.125    0.748    1.266   -0.517    0.000  4.290  0.033 
 H4N #25    N1 #2       3.891   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H4N #25    N1K #8      3.167    0.025    0.168   -0.144    0.000  3.667  0.028 
 H4N #25    H1K #11     2.883   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H4N #25    C1K #12     3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H4N #25    H1N #15     2.435    0.011    0.115   -0.103    0.000  2.792  0.021 
 H4N #25    H4K #19     2.781   -0.017    0.049   -0.066    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JETJUN
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    P2 #2        25    C1 #3         1    C2 #4         1
 O1 #5         6    O2 #6         6    O3 #7        32    O4 #8         6
 O5 #9        32    O6 #10        6    O7 #11       32    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15       24    H5 #16       24
 H6 #17       24    H9 #18       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    P2 #2       PO3    C1 #3       CR     C2 #4       CR  
 O1 #5       OR     O2 #6       OPO2   O3 #7       OP     O4 #8       OPO2
 O5 #9       O2P    O6 #10      OPO2   O7 #11      O2P    H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HOP    H5 #16      HOP 
 H6 #17      HOP    H9 #18      HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.242    P2 #2      1.171    C1 #3      0.280    C2 #4      0.000
 O1 #5     -0.680    O2 #6     -0.771    O3 #7     -0.700    O4 #8     -0.771
 O5 #9     -0.950    O6 #10    -0.771    O7 #11    -0.950    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.500    H5 #16     0.500
 H6 #17     0.500    H9 #18     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 O1 #5      0.000    O2 #6      0.000    O3 #7      0.000    O4 #8      0.000
 O5 #9     -0.500    O6 #10     0.000    O7 #11    -0.500    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H9 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -122.48312
 
 Bond Stretching          2.65835
 Angle Bending           17.44509
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.76717
 Bond Torsion
     Rotatable Bonds    -33.12490
     Ring Bonds           0.00000
     Total Torsion      -33.12490
 Nonbonded
     vdW Repulsion       21.50982
     vdW Attraction     -13.93297
     Net vdW              7.57685
 Electrostatic         -116.27135
 
     RMS gradient =  3.05E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      C1 #3         25    1     0      1.825    1.810    0.015     0.046     2.980
 P1 #1      O2 #6         25    6     0      1.611    1.630   -0.019     0.138     5.243
 P1 #1      O3 #7         25   32     0      1.500    1.510   -0.010     0.067     8.296
 P1 #1      O4 #8         25    6     0      1.616    1.630   -0.014     0.077     5.243
 P2 #2      C1 #3         25    1     0      1.872    1.810    0.062     0.730     2.980
 P2 #2      O5 #9         25   32     0      1.510    1.510    0.000     0.000     8.296
 P2 #2      O6 #10        25    6     0      1.609    1.630   -0.021     0.175     5.243
 P2 #2      O7 #11        25   32     0      1.507    1.510   -0.003     0.006     8.296
 C1 #3      C2 #4          1    1     0      1.520    1.508    0.012     0.046     4.258
 C1 #3      O1 #5          1    6     0      1.464    1.418    0.046     0.713     5.047
 C2 #4      H1 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #4      H2 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #4      H3 #14         1    5     0      1.094    1.093    0.001     0.000     4.766
 O1 #5      H9 #18         6   21     0      0.988    0.972    0.016     0.136     7.794
 O2 #6      H5 #16         6   24     0      1.011    0.981    0.030     0.450     7.403
 O4 #8      H4 #15         6   24     0      0.972    0.981   -0.009     0.043     7.403
 O6 #10     H6 #17         6   24     0      0.974    0.981   -0.007     0.028     7.403

      TOTAL BOND STRAIN ENERGY =     2.6583


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      O2     1   25    6    0     107.684     98.288      9.396      2.521      1.394
 C1   P1 #1      O3     1   25   32    0     117.983    107.891     10.092      2.462      1.186
 C1   P1 #1      O4     1   25    6    0     106.141     98.288      7.853      1.781      1.394
 O2   P1 #1      O3     6   25   32    0     113.447    109.688      3.759      0.453      1.501
 O2   P1 #1      O4     6   25    6    0      99.518     99.311      0.207      0.002      1.769
 O3   P1 #1      O4    32   25    6    0     110.260    109.688      0.572      0.011      1.501
 C1   P2 #2      O5     1   25   32    0     108.072    107.891      0.181      0.001      1.186
 C1   P2 #2      O6     1   25    6    0     104.238     98.288      5.950      1.037      1.394
 C1   P2 #2      O7     1   25   32    0     107.226    107.891     -0.665      0.012      1.186
 O5   P2 #2      O6    32   25    6    0     107.599    109.688     -2.089      0.146      1.501
 O5   P2 #2      O7    32   25   32    0     121.104    122.857     -1.753      0.085      1.248
 O6   P2 #2      O7     6   25   32    0     107.382    109.688     -2.306      0.178      1.501
 P1   C1 #3      P2    25    1   25    0     111.370    127.138    -15.768      3.334      0.551
 P1   C1 #3      C2    25    1    1    0     112.759    112.356      0.403      0.003      0.803
 P1   C1 #3      O1    25    1    6    0     109.480    103.598      5.882      0.852      1.171
 P2   C1 #3      C2    25    1    1    0     112.641    112.356      0.285      0.001      0.803
 P2   C1 #3      O1    25    1    6    0     103.388    103.598     -0.210      0.001      1.171
 C2   C1 #3      O1     1    1    6    0     106.625    108.133     -1.508      0.050      0.992
 C1   C2 #4      H1     1    1    5    0     110.950    110.549      0.401      0.002      0.636
 C1   C2 #4      H2     1    1    5    0     110.585    110.549      0.036      0.000      0.636
 C1   C2 #4      H3     1    1    5    0     111.059    110.549      0.510      0.004      0.636
 H1   C2 #4      H2     5    1    5    0     107.451    108.836     -1.385      0.022      0.516
 H1   C2 #4      H3     5    1    5    0     108.493    108.836     -0.343      0.001      0.516
 H2   C2 #4      H3     5    1    5    0     108.177    108.836     -0.659      0.005      0.516
 C1   O1 #5      H9     1    6   21    0     103.234    106.503     -3.269      0.190      0.793
 P1   O2 #6      H5    25    6   24    0     110.078    118.533     -8.455      1.007      0.607
 P1   O4 #8      H4    25    6   24    0     108.903    118.533     -9.630      1.317      0.607
 P2   O6 #10     H6    25    6   24    0     106.839    118.533    -11.694      1.968      0.607

     TOTAL ANGLE STRAIN ENERGY =    17.4451


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      O2     1   25    6    0     107.684      9.396      0.015      0.105      0.300
 O2   P1 #1      C1     6   25    1    0     107.684      9.396     -0.019     -0.133      0.300
 C1   P1 #1      O3     1   25   32    0     117.983     10.092      0.015      0.113      0.300
 O3   P1 #1      C1    32   25    1    0     117.983     10.092     -0.010     -0.080      0.300
 C1   P1 #1      O4     1   25    6    0     106.141      7.853      0.015      0.088      0.300
 O4   P1 #1      C1     6   25    1    0     106.141      7.853     -0.014     -0.083      0.300
 O2   P1 #1      O3     6   25   32    0     113.447      3.759     -0.019     -0.053      0.300
 O3   P1 #1      O2    32   25    6    0     113.447      3.759     -0.010     -0.030      0.300
 O2   P1 #1      O4     6   25    6    0      99.518      0.207     -0.019     -0.003      0.300
 O4   P1 #1      O2     6   25    6    0      99.518      0.207     -0.014     -0.002      0.300
 O3   P1 #1      O4    32   25    6    0     110.260      0.572     -0.010     -0.005      0.300
 O4   P1 #1      O3     6   25   32    0     110.260      0.572     -0.014     -0.006      0.300
 C1   P2 #2      O5     1   25   32    0     108.072      0.181      0.062      0.008      0.300
 O5   P2 #2      C1    32   25    1    0     108.072      0.181      0.000      0.000      0.300
 C1   P2 #2      O6     1   25    6    0     104.238      5.950      0.062      0.278      0.300
 O6   P2 #2      C1     6   25    1    0     104.238      5.950     -0.021     -0.095      0.300
 C1   P2 #2      O7     1   25   32    0     107.226     -0.665      0.062     -0.031      0.300
 O7   P2 #2      C1    32   25    1    0     107.226     -0.665     -0.003      0.002      0.300
 O5   P2 #2      O6    32   25    6    0     107.599     -2.089      0.000      0.001      0.300
 O6   P2 #2      O5     6   25   32    0     107.599     -2.089     -0.021      0.033      0.300
 O5   P2 #2      O7    32   25   32    0     121.104     -1.753      0.000      0.001      0.300
 O7   P2 #2      O5    32   25   32    0     121.104     -1.753     -0.003      0.004      0.300
 O6   P2 #2      O7     6   25   32    0     107.382     -2.306     -0.021      0.037      0.300
 O7   P2 #2      O6    32   25    6    0     107.382     -2.306     -0.003      0.006      0.300
 P1   C1 #3      P2    25    1   25    0     111.370    -15.768      0.015     -0.294      0.500
 P2   C1 #3      P1    25    1   25    0     111.370    -15.768      0.062     -1.229      0.500
 P1   C1 #3      C2    25    1    1    0     112.759      0.403      0.015      0.008      0.500
 C2   C1 #3      P1     1    1   25    0     112.759      0.403      0.012      0.004      0.300
 P1   C1 #3      O1    25    1    6    0     109.480      5.882      0.015      0.110      0.500
 O1   C1 #3      P1     6    1   25    0     109.480      5.882      0.046      0.206      0.300
 P2   C1 #3      C2    25    1    1    0     112.641      0.285      0.062      0.022      0.500
 C2   C1 #3      P2     1    1   25    0     112.641      0.285      0.012      0.003      0.300
 P2   C1 #3      O1    25    1    6    0     103.388     -0.210      0.062     -0.016      0.500
 O1   C1 #3      P2     6    1   25    0     103.388     -0.210      0.046     -0.007      0.300
 C2   C1 #3      O1     1    1    6    0     106.625     -1.508      0.012     -0.008      0.173
 O1   C1 #3      C2     6    1    1    0     106.625     -1.508      0.046     -0.073      0.417
 C1   C2 #4      H1     1    1    5    0     110.950      0.401      0.012      0.003      0.227
 H1   C2 #4      C1     5    1    1    0     110.950      0.401      0.002      0.000      0.070
 C1   C2 #4      H2     1    1    5    0     110.585      0.036      0.012      0.000      0.227
 H2   C2 #4      C1     5    1    1    0     110.585      0.036      0.002      0.000      0.070
 C1   C2 #4      H3     1    1    5    0     111.059      0.510      0.012      0.004      0.227
 H3   C2 #4      C1     5    1    1    0     111.059      0.510      0.001      0.000      0.070
 H1   C2 #4      H2     5    1    5    0     107.451     -1.385      0.002     -0.001      0.115
 H2   C2 #4      H1     5    1    5    0     107.451     -1.385      0.002     -0.001      0.115
 H1   C2 #4      H3     5    1    5    0     108.493     -0.343      0.002      0.000      0.115
 H3   C2 #4      H1     5    1    5    0     108.493     -0.343      0.001      0.000      0.115
 H2   C2 #4      H3     5    1    5    0     108.177     -0.659      0.002      0.000      0.115
 H3   C2 #4      H2     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 C1   O1 #5      H9     1    6   21    0     103.234     -3.269      0.046     -0.098      0.256
 H9   O1 #5      C1    21    6    1    0     103.234     -3.269      0.016     -0.019      0.143
 P1   O2 #6      H5    25    6   24    0     110.078     -8.455     -0.019      0.140      0.350
 H5   O2 #6      P1    24    6   25    0     110.078     -8.455      0.030     -0.032      0.050
 P1   O4 #8      H4    25    6   24    0     108.903     -9.630     -0.014      0.119      0.350
 H4   O4 #8      P1    24    6   25    0     108.903     -9.630     -0.009      0.011      0.050
 P2   O6 #10     H6    25    6   24    0     106.839    -11.694     -0.021      0.217      0.350
 H6   O6 #10     P2    24    6   25    0     106.839    -11.694     -0.007      0.011      0.050

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7672


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #3      P2 #2      O5       25   1  25  32     0      23.056     0.203   0.000   0.000   0.300
 P1   C1 #3      P2 #2      O6       25   1  25   6     0     -91.207     0.159   0.000   0.000   0.300
 P1   C1 #3      P2 #2      O7       25   1  25  32     0     155.131     0.110   0.000   0.000   0.300
 P1   C1 #3      C2 #4      H1       25   1   1   5     0    -178.709     0.000   0.000   0.000   0.295
 P1   C1 #3      C2 #4      H2       25   1   1   5     0     -59.577     0.000   0.000   0.000   0.295
 P1   C1 #3      C2 #4      H3       25   1   1   5     0      60.536     0.000   0.000   0.000   0.295
 P1   C1 #3      O1 #5      H9       25   1   6  21     0    -140.733     0.147   0.000   0.000   0.200
 P2   C1 #3      P1 #1      O2       25   1  25   6     0     -41.323     0.066   0.000   0.000   0.300
 P2   C1 #3      P1 #1      O3       25   1  25  32     0      88.644     0.139   0.000   0.000   0.300
 P2   C1 #3      P1 #1      O4       25   1  25   6     0    -147.163     0.172   0.000   0.000   0.300
 P2   C1 #3      C2 #4      H1       25   1   1   5     0      54.197     0.007   0.000   0.000   0.295
 P2   C1 #3      C2 #4      H2       25   1   1   5     0     173.329     0.009   0.000   0.000   0.295
 P2   C1 #3      C2 #4      H3       25   1   1   5     0     -66.558     0.009   0.000   0.000   0.295
 P2   C1 #3      O1 #5      H9       25   1   6  21     0     -21.950     0.141   0.000   0.000   0.200
 C1   P1 #1      O2 #6      H5        1  25   6  24     0      33.692     0.263   0.000   0.000   0.650
 C1   P1 #1      O4 #8      H4        1  25   6  24     0    -179.486     0.000   0.000   0.000   0.650
 C1   P2 #2      O6 #10     H6        1  25   6  24     0    -177.886     0.002   0.000   0.000   0.650
 C2   C1 #3      P1 #1      O2        1   1  25   6     0    -169.089     0.024   0.000   0.000   0.300
 C2   C1 #3      P1 #1      O3        1   1  25  32     0     -39.122     0.174   0.000   0.288   0.218
 C2   C1 #3      P1 #1      O4        1   1  25   6     0      85.071     0.112   0.000   0.000   0.300
 C2   C1 #3      P2 #2      O5        1   1  25  32     0     150.886     0.172   0.000   0.288   0.218
 C2   C1 #3      P2 #2      O6        1   1  25   6     0      36.623     0.099   0.000   0.000   0.300
 C2   C1 #3      P2 #2      O7        1   1  25  32     0     -77.040     0.314   0.000   0.288   0.218
 C2   C1 #3      O1 #5      H9        1   1   6  21     0      97.000     0.427   0.000   0.270   0.237
 O1   C1 #3      P1 #1      O2        6   1  25   6     0      72.389     0.030   0.000   0.000   0.300
 O1   C1 #3      P1 #1      O3        6   1  25  32     0    -157.644     0.092   0.000   0.000   0.300
 O1   C1 #3      P1 #1      O4        6   1  25   6     0     -33.451     0.123   0.000   0.000   0.300
 O1   C1 #3      P2 #2      O5        6   1  25  32     0     -94.411     0.184   0.000   0.000   0.300
 O1   C1 #3      P2 #2      O6        6   1  25   6     0     151.326     0.140   0.000   0.000   0.300
 O1   C1 #3      P2 #2      O7        6   1  25  32     0      37.664     0.091   0.000   0.000   0.300
 O1   C1 #3      C2 #4      H1        6   1   1   5     0     -58.531     0.283  -0.654   1.072   0.279
 O1   C1 #3      C2 #4      H2        6   1   1   5     0      60.601     0.326  -0.654   1.072   0.279
 O1   C1 #3      C2 #4      H3        6   1   1   5     0    -179.286     0.000  -0.654   1.072   0.279
 O2   P1 #1      O4 #8      H4        6  25   6  24     0      68.849    -8.757  -3.209  -7.622   1.065
 O3   P1 #1      O2 #6      H5       32  25   6  24     0     -98.769    -5.542  -5.891  -3.332   0.290
 O3   P1 #1      O4 #8      H4       32  25   6  24     0     -50.620    -6.788  -5.891  -3.332   0.290
 O4   P1 #1      O2 #6      H5        6  25   6  24     0     144.138    -2.227  -3.209  -7.622   1.065
 O5   P2 #2      O6 #10     H6       32  25   6  24     0      67.516    -6.906  -5.891  -3.332   0.290
 O7   P2 #2      O6 #10     H6       32  25   6  24     0     -64.335    -6.924  -5.891  -3.332   0.290

   TOTAL TORSION STRAIN ENERGY =   -33.1249


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -141.819     7.577    21.510   -13.933  -116.271   -33.125

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #6      P2 #2       3.218    0.032    0.662   -0.630  -68.838  3.651  0.138 
 O2 #6      C2 #4       4.120   -0.054    0.022   -0.076    0.000  3.771  0.068 
 O2 #6      O1 #5       3.292   -0.051    0.203   -0.253   39.085  3.558  0.076 
 O3 #7      P2 #2       3.872   -0.127    0.072   -0.200  -52.063  3.679  0.139 
 O3 #7      C2 #4       3.248    0.086    0.466   -0.380    0.000  3.795  0.069 
 O3 #7      O1 #5       4.018   -0.055    0.018   -0.073   29.144  3.590  0.076 
 O4 #8      P2 #2       4.328   -0.076    0.015   -0.090  -51.378  3.651  0.138 
 O4 #8      C2 #4       3.492   -0.046    0.178   -0.224    0.000  3.771  0.068 
 O4 #8      O1 #5       2.893    0.338    0.922   -0.585   44.377  3.558  0.076 
 O5 #9      P1 #1       3.081    0.327    1.211   -0.884  -93.892  3.679  0.139 
 O5 #9      C2 #4       4.013   -0.062    0.033   -0.096    0.000  3.795  0.069 
 O5 #9      O1 #5       3.403   -0.066    0.149   -0.216   46.590  3.590  0.076 
 O5 #9      O2 #6       2.496    2.893    4.482   -1.590   95.552  3.590  0.076 
 O5 #9      O3 #7       3.886   -0.065    0.030   -0.096   56.109  3.620  0.076 
 O6 #10     P1 #1       3.746   -0.134    0.099   -0.234  -62.864  3.651  0.138 
 O6 #10     C2 #4       3.005    0.432    1.025   -0.593    0.000  3.771  0.068 
 O6 #10     O1 #5       3.893   -0.061    0.024   -0.085   33.124  3.558  0.076 
 O6 #10     O3 #7       3.974   -0.058    0.020   -0.078   44.546  3.590  0.076 
 O7 #11     P1 #1       4.277   -0.084    0.019   -0.104  -67.927  3.679  0.139 
 O7 #11     C2 #4       3.401   -0.012    0.270   -0.282    0.000  3.795  0.069 
 O7 #11     O1 #5       2.814    0.633    1.373   -0.740   56.185  3.590  0.076 
 H1 #12     P1 #1       3.764   -0.049    0.019   -0.068    0.000  3.449  0.061 
 H1 #12     P2 #2       2.982    0.051    0.363   -0.312    0.000  3.449  0.061 
 H1 #12     O1 #5       2.636    0.244    0.562   -0.318    0.000  3.325  0.035 
 H1 #12     O6 #10      3.108   -0.027    0.083   -0.110    0.000  3.325  0.035 
 H1 #12     O7 #11      3.064   -0.015    0.113   -0.128    0.000  3.368  0.034 
 H2 #13     P1 #1       2.992    0.043    0.349   -0.305    0.000  3.449  0.061 
 H2 #13     P2 #2       3.801   -0.047    0.017   -0.064    0.000  3.449  0.061 
 H2 #13     O1 #5       2.648    0.227    0.536   -0.310    0.000  3.325  0.035 
 H2 #13     O3 #7       3.404   -0.034    0.030   -0.064    0.000  3.368  0.034 
 H2 #13     O4 #8       3.191   -0.033    0.059   -0.092    0.000  3.325  0.035 
 H3 #14     P1 #1       3.007    0.033    0.329   -0.296    0.000  3.449  0.061 
 H3 #14     P2 #2       3.092   -0.011    0.236   -0.247    0.000  3.449  0.061 
 H3 #14     O1 #5       3.364   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H3 #14     O3 #7       2.957    0.012    0.173   -0.161    0.000  3.368  0.034 
 H3 #14     O6 #10      2.714    0.145    0.409   -0.264    0.000  3.325  0.035 
 H5 #16     P2 #2       2.558    0.351    0.896   -0.546   74.566  3.174  0.067 
 H5 #16     C1 #3       2.737    0.082    0.295   -0.213   12.511  3.276  0.033 
 H5 #16     O5 #9       1.545    2.116    2.926   -0.810  -98.897  2.494  0.019 
 H9 #18     P1 #1       3.425   -0.057    0.025   -0.082   35.616  3.174  0.067 
 H9 #18     P2 #2       2.346    1.261    2.211   -0.950   48.695  3.174  0.067 
 H9 #18     C2 #4       2.812    0.037    0.216   -0.179    0.000  3.276  0.033 
 H9 #18     O7 #11      2.042    0.072    0.209   -0.137  -60.316  2.494  0.019 
 H9 #18     H1 #12      2.721   -0.021    0.029   -0.050    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEVXIR

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         7    N1 #4        40
 C1 #5         2    C2 #6         3    C3 #7         1    C4 #8         1
 C5 #9         1    C6 #10        3    C7 #11        2    C8 #12        1
 C9 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20       21
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5    H13 #26      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -O-    O2 #2       O=CR   O3 #3       O=CR   N1 #4       NC=C
 C1 #5       C=C    C2 #6       C=OR   C3 #7       CR     C4 #8       CR  
 C5 #9       CR     C6 #10      C=OR   C7 #11      C=C    C8 #12      CR  
 C9 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HO  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.379    O2 #2     -0.570    O3 #3     -0.570    N1 #4     -0.521
 C1 #5      0.029    C2 #6      0.495    C3 #7      0.061    C4 #8      0.000
 C5 #9      0.061    C6 #10     0.495    C7 #11    -0.050    C8 #12     0.000
 C9 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.150
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.400
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.45553
 
 Bond Stretching          2.11757
 Angle Bending            4.87501
 Out-of-Plane Bending    -0.37568
 Stretch-Bend             0.28377
 Bond Torsion
     Rotatable Bonds      2.39476
     Ring Bonds           0.79282
     Total Torsion        3.18758
 Nonbonded
     vdW Repulsion       45.65190
     vdW Attraction     -26.14735
     Net vdW             19.50455
 Electrostatic           12.86273
 
     RMS gradient =  2.05E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #4          6   40     0      1.390    1.389    0.001     0.000     4.609
 O1 #1      H7 #20         6   21     0      0.976    0.972    0.004     0.009     7.794
 O2 #2      C2 #6          7    3     0      1.230    1.222    0.008     0.063    12.950
 O3 #3      C6 #10         7    3     0      1.233    1.222    0.011     0.103    12.950
 N1 #4      C7 #11        40    2     0      1.378    1.370    0.008     0.029     6.110
 N1 #4      H13 #26       40   28     0      1.032    1.018    0.014     0.096     6.576
 C1 #5      C2 #6          2    3     1      1.489    1.468    0.021     0.139     4.565
 C1 #5      C6 #10         2    3     1      1.490    1.468    0.022     0.150     4.565
 C1 #5      C7 #11         2    2     0      1.344    1.333    0.011     0.087     9.505
 C2 #6      C3 #7          3    1     0      1.513    1.492    0.021     0.130     4.190
 C3 #7      C4 #8          1    1     0      1.537    1.508    0.029     0.240     4.258
 C3 #7      H1 #14         1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #7      H8 #21         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #8      C5 #9          1    1     0      1.537    1.508    0.029     0.239     4.258
 C4 #8      C8 #12         1    1     0      1.541    1.508    0.033     0.320     4.258
 C4 #8      C9 #13         1    1     0      1.542    1.508    0.034     0.324     4.258
 C5 #9      C6 #10         1    3     0      1.513    1.492    0.021     0.132     4.190
 C5 #9      H2 #15         1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #9      H9 #22         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #11     H3 #16         2    5     0      1.090    1.083    0.007     0.016     5.170
 C8 #12     H4 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H10 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H11 #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H5 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H6 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H12 #25        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.1176


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H7    40    6   21    0     103.062    101.417      1.645      0.066      1.124
 O1   N1 #4      C7     6   40    2    0     117.492    115.626      1.866      0.099      1.316
 O1   N1 #4      H13    6   40   28    0     114.414    110.000      4.414      0.368      0.889
 C7   N1 #4      H13    2   40   28    0     113.019    111.053      1.966      0.064      0.767
 C2   C1 #5      C6     3    2    3    2     121.097    120.370      0.727      0.010      0.853
 C2   C1 #5      C7     3    2    2    1     118.376    111.297      7.079      0.569      0.545
 C6   C1 #5      C7     3    2    2    1     120.527    111.297      9.230      0.952      0.545
 O2   C2 #6      C1     7    3    2    1     121.900    122.623     -0.723      0.011      0.936
 O2   C2 #6      C3     7    3    1    0     120.264    124.410     -4.146      0.364      0.938
 C1   C2 #6      C3     2    3    1    1     117.793    116.853      0.940      0.021      1.106
 C2   C3 #7      C4     3    1    1    0     113.755    107.517      6.238      0.634      0.777
 C2   C3 #7      H1     3    1    5    0     107.847    108.385     -0.538      0.004      0.650
 C2   C3 #7      H8     3    1    5    0     106.948    108.385     -1.437      0.030      0.650
 C4   C3 #7      H1     1    1    5    0     109.718    110.549     -0.831      0.010      0.636
 C4   C3 #7      H8     1    1    5    0     110.760    110.549      0.211      0.001      0.636
 H1   C3 #7      H8     5    1    5    0     107.574    108.836     -1.262      0.018      0.516
 C3   C4 #8      C5     1    1    1    0     109.786    109.608      0.178      0.001      0.851
 C3   C4 #8      C8     1    1    1    0     108.586    109.608     -1.022      0.020      0.851
 C3   C4 #8      C9     1    1    1    0     110.980    109.608      1.372      0.035      0.851
 C5   C4 #8      C8     1    1    1    0     108.597    109.608     -1.011      0.019      0.851
 C5   C4 #8      C9     1    1    1    0     110.923    109.608      1.315      0.032      0.851
 C8   C4 #8      C9     1    1    1    0     107.888    109.608     -1.720      0.056      0.851
 C4   C5 #9      C6     1    1    3    0     114.106    107.517      6.589      0.706      0.777
 C4   C5 #9      H2     1    1    5    0     109.742    110.549     -0.807      0.009      0.636
 C4   C5 #9      H9     1    1    5    0     110.575    110.549      0.026      0.000      0.636
 C6   C5 #9      H2     3    1    5    0     107.824    108.385     -0.561      0.005      0.650
 C6   C5 #9      H9     3    1    5    0     106.740    108.385     -1.645      0.039      0.650
 H2   C5 #9      H9     5    1    5    0     107.602    108.836     -1.234      0.017      0.516
 O3   C6 #10     C1     7    3    2    1     121.630    122.623     -0.993      0.020      0.936
 O3   C6 #10     C5     7    3    1    0     120.212    124.410     -4.198      0.373      0.938
 C1   C6 #10     C5     2    3    1    1     118.084    116.853      1.231      0.036      1.106
 N1   C7 #11     C1    40    2    2    0     128.810    126.830      1.980      0.066      0.773
 N1   C7 #11     H3    40    2    5    0     110.961    112.322     -1.361      0.023      0.568
 C1   C7 #11     H3     2    2    5    0     120.228    121.004     -0.776      0.007      0.535
 C4   C8 #12     H4     1    1    5    0     111.171    110.549      0.622      0.005      0.636
 C4   C8 #12     H10    1    1    5    0     111.173    110.549      0.624      0.005      0.636
 C4   C8 #12     H11    1    1    5    0     111.299    110.549      0.750      0.008      0.636
 H4   C8 #12     H10    5    1    5    0     107.760    108.836     -1.076      0.013      0.516
 H4   C8 #12     H11    5    1    5    0     107.635    108.836     -1.201      0.016      0.516
 H10  C8 #12     H11    5    1    5    0     107.627    108.836     -1.209      0.017      0.516
 C4   C9 #13     H5     1    1    5    0     110.943    110.549      0.394      0.002      0.636
 C4   C9 #13     H6     1    1    5    0     110.944    110.549      0.395      0.002      0.636
 C4   C9 #13     H12    1    1    5    0     112.494    110.549      1.945      0.052      0.636
 H5   C9 #13     H6     5    1    5    0     107.526    108.836     -1.310      0.020      0.516
 H5   C9 #13     H12    5    1    5    0     107.329    108.836     -1.507      0.026      0.516
 H6   C9 #13     H12    5    1    5    0     107.374    108.836     -1.462      0.024      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.8750


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H7    40    6   21    0     103.062      1.645      0.001      0.001      0.300
 H7   O1 #1      N1    21    6   40    0     103.062      1.645      0.004      0.002      0.100
 O1   N1 #4      C7     6   40    2    0     117.492      1.866      0.001      0.001      0.300
 C7   N1 #4      O1     2   40    6    0     117.492      1.866      0.008      0.012      0.300
 O1   N1 #4      H13    6   40   28    0     114.414      4.414      0.001      0.002      0.300
 H13  N1 #4      O1    28   40    6    0     114.414      4.414      0.014      0.016      0.100
 C7   N1 #4      H13    2   40   28    0     113.019      1.966      0.008      0.014      0.342
 H13  N1 #4      C7    28   40    2    0     113.019      1.966      0.014      0.011      0.156
 C2   C1 #5      C6     3    2    3    3     121.097      0.727      0.021      0.012      0.300
 C6   C1 #5      C2     3    2    3    3     121.097      0.727      0.022      0.012      0.300
 C2   C1 #5      C7     3    2    2    2     118.376      7.079      0.021      0.042      0.112
 C7   C1 #5      C2     2    2    3    2     118.376      7.079      0.011      0.031      0.155
 C6   C1 #5      C7     3    2    2    2     120.527      9.230      0.022      0.057      0.112
 C7   C1 #5      C6     2    2    3    2     120.527      9.230      0.011      0.041      0.155
 O2   C2 #6      C1     7    3    2    1     121.900     -0.723      0.008     -0.012      0.794
 C1   C2 #6      O2     2    3    7    1     121.900     -0.723      0.021     -0.008      0.214
 O2   C2 #6      C3     7    3    1    0     120.264     -4.146      0.008     -0.074      0.856
 C3   C2 #6      O2     1    3    7    0     120.264     -4.146      0.021     -0.034      0.154
 C1   C2 #6      C3     2    3    1    2     117.793      0.940      0.021      0.020      0.409
 C3   C2 #6      C1     1    3    2    2     117.793      0.940      0.021      0.012      0.246
 C2   C3 #7      C4     3    1    1    0     113.755      6.238      0.021      0.031      0.092
 C4   C3 #7      C2     1    1    3    0     113.755      6.238      0.029      0.095      0.211
 C2   C3 #7      H1     3    1    5    0     107.847     -0.538      0.021     -0.004      0.157
 H1   C3 #7      C2     5    1    3    0     107.847     -0.538      0.004     -0.001      0.115
 C2   C3 #7      H8     3    1    5    0     106.948     -1.437      0.021     -0.012      0.157
 H8   C3 #7      C2     5    1    3    0     106.948     -1.437      0.004     -0.002      0.115
 C4   C3 #7      H1     1    1    5    0     109.718     -0.831      0.029     -0.014      0.227
 H1   C3 #7      C4     5    1    1    0     109.718     -0.831      0.004     -0.001      0.070
 C4   C3 #7      H8     1    1    5    0     110.760      0.211      0.029      0.003      0.227
 H8   C3 #7      C4     5    1    1    0     110.760      0.211      0.004      0.000      0.070
 H1   C3 #7      H8     5    1    5    0     107.574     -1.262      0.004     -0.002      0.115
 H8   C3 #7      H1     5    1    5    0     107.574     -1.262      0.004     -0.002      0.115
 C3   C4 #8      C5     1    1    1    0     109.786      0.178      0.029      0.003      0.206
 C5   C4 #8      C3     1    1    1    0     109.786      0.178      0.029      0.003      0.206
 C3   C4 #8      C8     1    1    1    0     108.586     -1.022      0.029     -0.015      0.206
 C8   C4 #8      C3     1    1    1    0     108.586     -1.022      0.033     -0.018      0.206
 C3   C4 #8      C9     1    1    1    0     110.980      1.372      0.029      0.020      0.206
 C9   C4 #8      C3     1    1    1    0     110.980      1.372      0.034      0.024      0.206
 C5   C4 #8      C8     1    1    1    0     108.597     -1.011      0.029     -0.015      0.206
 C8   C4 #8      C5     1    1    1    0     108.597     -1.011      0.033     -0.017      0.206
 C5   C4 #8      C9     1    1    1    0     110.923      1.315      0.029      0.020      0.206
 C9   C4 #8      C5     1    1    1    0     110.923      1.315      0.034      0.023      0.206
 C8   C4 #8      C9     1    1    1    0     107.888     -1.720      0.033     -0.030      0.206
 C9   C4 #8      C8     1    1    1    0     107.888     -1.720      0.034     -0.030      0.206
 C4   C5 #9      C6     1    1    3    0     114.106      6.589      0.029      0.100      0.211
 C6   C5 #9      C4     3    1    1    0     114.106      6.589      0.021      0.033      0.092
 C4   C5 #9      H2     1    1    5    0     109.742     -0.807      0.029     -0.013      0.227
 H2   C5 #9      C4     5    1    1    0     109.742     -0.807      0.004     -0.001      0.070
 C4   C5 #9      H9     1    1    5    0     110.575      0.026      0.029      0.000      0.227
 H9   C5 #9      C4     5    1    1    0     110.575      0.026      0.004      0.000      0.070
 C6   C5 #9      H2     3    1    5    0     107.824     -0.561      0.021     -0.005      0.157
 H2   C5 #9      C6     5    1    3    0     107.824     -0.561      0.004     -0.001      0.115
 C6   C5 #9      H9     3    1    5    0     106.740     -1.645      0.021     -0.014      0.157
 H9   C5 #9      C6     5    1    3    0     106.740     -1.645      0.004     -0.002      0.115
 H2   C5 #9      H9     5    1    5    0     107.602     -1.234      0.004     -0.001      0.115
 H9   C5 #9      H2     5    1    5    0     107.602     -1.234      0.004     -0.002      0.115
 O3   C6 #10     C1     7    3    2    1     121.630     -0.993      0.011     -0.021      0.794
 C1   C6 #10     O3     2    3    7    1     121.630     -0.993      0.022     -0.012      0.214
 O3   C6 #10     C5     7    3    1    0     120.212     -4.198      0.011     -0.096      0.856
 C5   C6 #10     O3     1    3    7    0     120.212     -4.198      0.021     -0.035      0.154
 C1   C6 #10     C5     2    3    1    2     118.084      1.231      0.022      0.028      0.409
 C5   C6 #10     C1     1    3    2    2     118.084      1.231      0.021      0.016      0.246
 N1   C7 #11     C1    40    2    2    0     128.810      1.980      0.008      0.016      0.390
 C1   C7 #11     N1     2    2   40    0     128.810      1.980      0.011      0.016      0.289
 N1   C7 #11     H3    40    2    5    0     110.961     -1.361      0.008     -0.013      0.463
 H3   C7 #11     N1     5    2   40    0     110.961     -1.361      0.007     -0.002      0.070
 C1   C7 #11     H3     2    2    5    0     120.228     -0.776      0.011     -0.005      0.207
 H3   C7 #11     C1     5    2    2    0     120.228     -0.776      0.007     -0.002      0.157
 C4   C8 #12     H4     1    1    5    0     111.171      0.622      0.033      0.012      0.227
 H4   C8 #12     C4     5    1    1    0     111.171      0.622      0.003      0.000      0.070
 C4   C8 #12     H10    1    1    5    0     111.173      0.624      0.033      0.012      0.227
 H10  C8 #12     C4     5    1    1    0     111.173      0.624      0.003      0.000      0.070
 C4   C8 #12     H11    1    1    5    0     111.299      0.750      0.033      0.014      0.227
 H11  C8 #12     C4     5    1    1    0     111.299      0.750      0.003      0.000      0.070
 H4   C8 #12     H10    5    1    5    0     107.760     -1.076      0.003     -0.001      0.115
 H10  C8 #12     H4     5    1    5    0     107.760     -1.076      0.003     -0.001      0.115
 H4   C8 #12     H11    5    1    5    0     107.635     -1.201      0.003     -0.001      0.115
 H11  C8 #12     H4     5    1    5    0     107.635     -1.201      0.003     -0.001      0.115
 H10  C8 #12     H11    5    1    5    0     107.627     -1.209      0.003     -0.001      0.115
 H11  C8 #12     H10    5    1    5    0     107.627     -1.209      0.003     -0.001      0.115
 C4   C9 #13     H5     1    1    5    0     110.943      0.394      0.034      0.008      0.227
 H5   C9 #13     C4     5    1    1    0     110.943      0.394      0.003      0.000      0.070
 C4   C9 #13     H6     1    1    5    0     110.944      0.395      0.034      0.008      0.227
 H6   C9 #13     C4     5    1    1    0     110.944      0.395      0.003      0.000      0.070
 C4   C9 #13     H12    1    1    5    0     112.494      1.945      0.034      0.037      0.227
 H12  C9 #13     C4     5    1    1    0     112.494      1.945      0.001      0.000      0.070
 H5   C9 #13     H6     5    1    5    0     107.526     -1.310      0.003     -0.001      0.115
 H6   C9 #13     H5     5    1    5    0     107.526     -1.310      0.003     -0.001      0.115
 H5   C9 #13     H12    5    1    5    0     107.329     -1.507      0.003     -0.001      0.115
 H12  C9 #13     H5     5    1    5    0     107.329     -1.507      0.001     -0.001      0.115
 H6   C9 #13     H12    5    1    5    0     107.374     -1.462      0.003     -0.001      0.115
 H12  C9 #13     H6     5    1    5    0     107.374     -1.462      0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2838


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C7   H13 #26        6 40  2 28        39.169      -0.168     -0.005
 O1   N1   H13  C7 #11         6 40 28  2       -37.974      -0.158     -0.005
 C7   N1   H13  O1 #1          2 40 28  6        37.500      -0.154     -0.005
 C2   C1   C6   C7 #11         3  2  3  2         0.000       0.000      0.020
 C2   C1   C7   C6 #10         3  2  2  3         0.000       0.000      0.020
 C6   C1   C7   C2 #6          3  2  2  3         0.000       0.000      0.020
 O2   C2   C1   C3 #7          7  3  2  1        -2.087       0.013      0.138
 O2   C2   C3   C1 #5          7  3  1  2         2.051       0.013      0.138
 C1   C2   C3   O2 #2          2  3  1  7        -2.003       0.012      0.138
 O3   C6   C1   C5 #9          7  3  2  1         2.755       0.023      0.138
 O3   C6   C5   C1 #5          7  3  1  2        -2.714       0.022      0.138
 C1   C6   C5   O3 #3          2  3  1  7         2.659       0.021      0.138
 N1   C7   C1   H3 #16        40  2  2  5         0.225       0.000      0.012
 N1   C7   H3   C1 #5         40  2  5  2        -0.188       0.000      0.012
 C1   C7   H3   N1 #4          2  2  5 40         0.203       0.000      0.012

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3757


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #4      C7 #11     C1        6  40   2   2     0    -151.067     0.866   0.000   3.700   0.000
 O1   N1 #4      C7 #11     H3        6  40   2   5     0      29.174     0.879   0.000   3.700   0.000
 O2   C2 #6      C1 #5      C6        7   3   2   3     1     178.371     0.002   0.000   2.500   0.000
 O2   C2 #6      C1 #5      C7        7   3   2   2     1      -1.610     0.363   0.362   1.978   0.000
 O2   C2 #6      C3 #7      C4        7   3   1   1     0     152.970     0.211   0.825   0.139   0.325
 O2   C2 #6      C3 #7      H1        7   3   1   5     0      31.034     0.384   0.659  -1.407   0.308
 O2   C2 #6      C3 #7      H8        7   3   1   5     0     -84.416    -0.923   0.659  -1.407   0.308
 O3   C6 #10     C1 #5      C2        7   3   2   3     1    -176.103     0.012   0.000   2.500   0.000
 O3   C6 #10     C1 #5      C7        7   3   2   2     1       3.878     0.371   0.362   1.978   0.000
 O3   C6 #10     C5 #9      C4        7   3   1   1     0    -156.637     0.163   0.825   0.139   0.325
 O3   C6 #10     C5 #9      H2        7   3   1   5     0     -34.457     0.269   0.659  -1.407   0.308
 O3   C6 #10     C5 #9      H9        7   3   1   5     0      80.909    -0.907   0.659  -1.407   0.308
 N1   C7 #11     C1 #5      C2       40   2   2   3     0    -178.673     0.006   0.000  12.000   0.000
 N1   C7 #11     C1 #5      C6       40   2   2   3     0       1.346     0.007   0.000  12.000   0.000
 C1   C2 #6      C3 #7      C4        2   3   1   1     2     -29.349     0.301   0.000   0.500   0.350
 C1   C2 #6      C3 #7      H1        2   3   1   5     2    -151.285     0.054   0.000   0.000   0.115
 C1   C2 #6      C3 #7      H8        2   3   1   5     2      93.265     0.067   0.000   0.000   0.115
 C1   C6 #10     C5 #9      C4        2   3   1   1     2      26.440     0.307   0.000   0.500   0.350
 C1   C6 #10     C5 #9      H2        2   3   1   5     2     148.619     0.062   0.000   0.000   0.115
 C1   C6 #10     C5 #9      H9        2   3   1   5     2     -96.014     0.075   0.000   0.000   0.115
 C1   C7 #11     N1 #4      H13       2   2  40  28     0     -14.402    -0.226   0.000   3.756  -0.530
 C2   C1 #5      C6 #10     C5        3   2   3   1     1       0.774     0.000   0.000   2.500   0.000
 C2   C1 #5      C7 #11     H3        3   2   2   5     0       1.066     0.004   0.000  12.000   0.000
 C2   C3 #7      C4 #8      C5        3   1   1   1     0      55.191    -0.051   0.066  -0.156   0.143
 C2   C3 #7      C4 #8      C8        3   1   1   1     0     173.782     0.002   0.066  -0.156   0.143
 C2   C3 #7      C4 #8      C9        3   1   1   1     0     -67.793    -0.082   0.066  -0.156   0.143
 C3   C2 #6      C1 #5      C6        1   3   2   3     1       0.730     0.000   0.000   2.500   0.000
 C3   C2 #6      C1 #5      C7        1   3   2   2     1    -179.251     0.000  -0.325   1.553  -0.487
 C3   C4 #8      C5 #9      C6        1   1   1   3     0     -53.698    -0.045   0.066  -0.156   0.143
 C3   C4 #8      C5 #9      H2        1   1   1   5     0    -174.819     0.001   0.639  -0.630   0.264
 C3   C4 #8      C5 #9      H9        1   1   1   5     0      66.634    -0.077   0.639  -0.630   0.264
 C3   C4 #8      C8 #12     H4        1   1   1   5     0    -179.511     0.000   0.639  -0.630   0.264
 C3   C4 #8      C8 #12     H10       1   1   1   5     0      60.437     0.001   0.639  -0.630   0.264
 C3   C4 #8      C8 #12     H11       1   1   1   5     0     -59.533     0.014   0.639  -0.630   0.264
 C3   C4 #8      C9 #13     H5        1   1   1   5     0    -178.286     0.000   0.639  -0.630   0.264
 C3   C4 #8      C9 #13     H6        1   1   1   5     0     -58.832     0.024   0.639  -0.630   0.264
 C3   C4 #8      C9 #13     H12       1   1   1   5     0      61.470    -0.014   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H1        1   1   1   5     0     176.086     0.001   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H8        1   1   1   5     0     -65.302    -0.062   0.639  -0.630   0.264
 C5   C4 #8      C8 #12     H4        1   1   1   5     0     -60.174     0.004   0.639  -0.630   0.264
 C5   C4 #8      C8 #12     H10       1   1   1   5     0     179.775     0.000   0.639  -0.630   0.264
 C5   C4 #8      C8 #12     H11       1   1   1   5     0      59.805     0.010   0.639  -0.630   0.264
 C5   C4 #8      C9 #13     H5        1   1   1   5     0      59.388     0.016   0.639  -0.630   0.264
 C5   C4 #8      C9 #13     H6        1   1   1   5     0     178.842     0.000   0.639  -0.630   0.264
 C5   C4 #8      C9 #13     H12       1   1   1   5     0     -60.856    -0.005   0.639  -0.630   0.264
 C5   C6 #10     C1 #5      C7        1   3   2   2     1    -179.245     0.000  -0.325   1.553  -0.487
 C6   C1 #5      C7 #11     H3        3   2   2   5     0    -178.914     0.004   0.000  12.000   0.000
 C6   C5 #9      C4 #8      C8        3   1   1   1     0    -172.281     0.003   0.066  -0.156   0.143
 C6   C5 #9      C4 #8      C9        3   1   1   1     0      69.321    -0.084   0.066  -0.156   0.143
 C7   N1 #4      O1 #1      H7        2  40   6  21     0    -118.233     0.273   0.000   0.000   0.274
 C8   C4 #8      C3 #7      H1        1   1   1   5     0     -65.324    -0.062   0.639  -0.630   0.264
 C8   C4 #8      C3 #7      H8        1   1   1   5     0      53.288     0.114   0.639  -0.630   0.264
 C8   C4 #8      C5 #9      H2        1   1   1   5     0      66.598    -0.076   0.639  -0.630   0.264
 C8   C4 #8      C5 #9      H9        1   1   1   5     0     -51.949     0.137   0.639  -0.630   0.264
 C8   C4 #8      C9 #13     H5        1   1   1   5     0     -59.440     0.015   0.639  -0.630   0.264
 C8   C4 #8      C9 #13     H6        1   1   1   5     0      60.015     0.007   0.639  -0.630   0.264
 C8   C4 #8      C9 #13     H12       1   1   1   5     0    -179.683     0.000   0.639  -0.630   0.264
 C9   C4 #8      C3 #7      H1        1   1   1   5     0      53.101     0.117   0.639  -0.630   0.264
 C9   C4 #8      C3 #7      H8        1   1   1   5     0     171.714     0.002   0.639  -0.630   0.264
 C9   C4 #8      C5 #9      H2        1   1   1   5     0     -51.800     0.140   0.639  -0.630   0.264
 C9   C4 #8      C5 #9      H9        1   1   1   5     0    -170.348     0.003   0.639  -0.630   0.264
 C9   C4 #8      C8 #12     H4        1   1   1   5     0      60.126     0.005   0.639  -0.630   0.264
 C9   C4 #8      C8 #12     H10       1   1   1   5     0     -59.925     0.008   0.639  -0.630   0.264
 C9   C4 #8      C8 #12     H11       1   1   1   5     0    -179.895     0.000   0.639  -0.630   0.264
 H3   C7 #11     N1 #4      H13       5   2  40  28     0     165.839     0.261   0.073   3.698   0.291
 H7   O1 #1      N1 #4      H13      21   6  40  28     0     105.685     0.237   0.000   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     3.1876


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    34.762    19.505    45.652   -26.147    12.863     2.395

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       3.949   -0.055    0.017   -0.072   17.939  3.526  0.076 
 N1 #4      O2 #2       4.152   -0.051    0.017   -0.068   23.470  3.717  0.070 
 N1 #4      O3 #3       2.723    1.467    2.514   -1.047   35.566  3.717  0.070 
 C1 #5      O1 #1       3.615   -0.036    0.182   -0.218   -0.742  3.936  0.063 
 C2 #6      O3 #3       3.720   -0.065    0.079   -0.145  -18.624  3.776  0.066 
 C2 #6      N1 #4       3.766   -0.064    0.123   -0.187  -16.817  3.938  0.070 
 C3 #7      O3 #3       4.195   -0.048    0.015   -0.063   -2.720  3.747  0.067 
 C4 #8      O2 #2       3.653   -0.065    0.092   -0.157    0.000  3.747  0.067 
 C4 #8      O3 #3       3.670   -0.066    0.087   -0.152    0.000  3.747  0.067 
 C4 #8      C1 #5       2.911    1.879    3.049   -1.170    0.000  4.075  0.067 
 C5 #9      O2 #2       4.202   -0.048    0.015   -0.063   -2.716  3.747  0.067 
 C5 #9      N1 #4       4.479   -0.046    0.012   -0.058   -2.330  3.914  0.070 
 C5 #9      C2 #6       2.972    1.050    1.920   -0.871    2.486  3.961  0.068 
 C6 #10     O1 #1       4.263   -0.048    0.015   -0.063  -14.433  3.799  0.067 
 C6 #10     O2 #2       3.721   -0.065    0.079   -0.145  -18.621  3.776  0.066 
 C6 #10     N1 #4       2.972    0.998    1.860   -0.862  -21.234  3.938  0.070 
 C6 #10     C3 #7       2.965    1.084    1.968   -0.884    2.492  3.961  0.068 
 C7 #11     O2 #2       2.782    1.830    2.939   -1.109    2.507  3.916  0.061 
 C7 #11     O3 #3       2.822    1.551    2.563   -1.011    2.471  3.916  0.061 
 C7 #11     C3 #7       3.793   -0.048    0.164   -0.212   -0.198  4.075  0.067 
 C7 #11     C4 #8       4.231   -0.063    0.041   -0.104    0.000  4.075  0.067 
 C7 #11     C5 #9       3.813   -0.052    0.154   -0.205   -0.197  4.075  0.067 
 C8 #12     C1 #5       4.383   -0.057    0.026   -0.083    0.000  4.075  0.067 
 C8 #12     C2 #6       3.877   -0.067    0.089   -0.156    0.000  3.961  0.068 
 C8 #12     C6 #10      3.879   -0.067    0.088   -0.155    0.000  3.961  0.068 
 C9 #13     O2 #2       4.041   -0.056    0.025   -0.081    0.000  3.747  0.067 
 C9 #13     O3 #3       4.095   -0.053    0.021   -0.074    0.000  3.747  0.067 
 C9 #13     C1 #5       3.374    0.203    0.656   -0.453    0.000  4.075  0.067 
 C9 #13     C2 #6       3.125    0.509    1.140   -0.631    0.000  3.961  0.068 
 C9 #13     C6 #10      3.146    0.456    1.061   -0.605    0.000  3.961  0.068 
 C9 #13     C7 #11      4.486   -0.052    0.019   -0.071    0.000  4.075  0.067 
 H1 #14     O2 #2       2.533    0.376    0.762   -0.386    0.000  3.280  0.036 
 H1 #14     C1 #5       3.422   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H1 #14     C5 #9       3.468   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H1 #14     C8 #12      2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H1 #14     C9 #13      2.720    0.394    0.738   -0.344    0.000  3.599  0.028 
 H2 #15     O3 #3       2.547    0.346    0.718   -0.372    0.000  3.280  0.036 
 H2 #15     C1 #5       3.416   -0.007    0.091   -0.097    0.000  3.793  0.025 
 H2 #15     C3 #7       3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H2 #15     C8 #12      2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H2 #15     C9 #13      2.710    0.416    0.768   -0.353    0.000  3.599  0.028 
 H3 #16     O1 #1       2.484    0.578    1.045   -0.466   -5.588  3.325  0.035 
 H3 #16     O2 #2       2.455    0.577    1.049   -0.471  -11.332  3.280  0.036 
 H3 #16     C2 #6       2.627    0.675    1.121   -0.447    6.903  3.633  0.027 
 H3 #16     C6 #10      3.460   -0.025    0.051   -0.076    5.265  3.633  0.027 
 H4 #17     C3 #7       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H4 #17     C5 #9       2.753    0.335    0.654   -0.319    0.000  3.599  0.028 
 H4 #17     C9 #13      2.741    0.355    0.682   -0.327    0.000  3.599  0.028 
 H4 #17     H2 #15      2.589    0.012    0.118   -0.106    0.000  2.970  0.022 
 H5 #18     C3 #7       3.495   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H5 #18     C5 #9       2.788    0.279    0.572   -0.294    0.000  3.599  0.028 
 H5 #18     C6 #10      3.542   -0.027    0.038   -0.065    0.000  3.633  0.027 
 H5 #18     C8 #12      2.732    0.371    0.706   -0.334    0.000  3.599  0.028 
 H5 #18     H2 #15      2.508    0.040    0.170   -0.129    0.000  2.970  0.022 
 H5 #18     H4 #17      2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H6 #19     C2 #6       3.509   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H6 #19     C3 #7       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H6 #19     C5 #9       3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H6 #19     C8 #12      2.737    0.362    0.693   -0.331    0.000  3.599  0.028 
 H6 #19     H1 #14      2.514    0.038    0.165   -0.127    0.000  2.970  0.022 
 H6 #19     H4 #17      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H7 #20     C7 #11      2.923    0.034    0.203   -0.168   -1.675  3.403  0.031 
 H7 #20     H3 #16      2.949   -0.019    0.010   -0.030    6.643  2.792  0.021 
 H8 #21     O2 #2       2.834    0.032    0.219   -0.187    0.000  3.280  0.036 
 H8 #21     C1 #5       3.063    0.124    0.321   -0.197    0.000  3.793  0.025 
 H8 #21     C5 #9       2.808    0.250    0.530   -0.281    0.000  3.599  0.028 
 H8 #21     C6 #10      3.355   -0.018    0.075   -0.092    0.000  3.633  0.027 
 H8 #21     C8 #12      2.690    0.457    0.826   -0.369    0.000  3.599  0.028 
 H8 #21     C9 #13      3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H9 #22     O3 #3       2.808    0.045    0.243   -0.199    0.000  3.280  0.036 
 H9 #22     C1 #5       3.087    0.107    0.295   -0.187    0.000  3.793  0.025 
 H9 #22     C2 #6       3.390   -0.021    0.066   -0.086    0.000  3.633  0.027 
 H9 #22     C3 #7       2.817    0.238    0.514   -0.275    0.000  3.599  0.028 
 H9 #22     C8 #12      2.677    0.486    0.868   -0.381    0.000  3.599  0.028 
 H9 #22     C9 #13      3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H9 #22     H4 #17      2.996   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H9 #22     H8 #21      2.667   -0.005    0.082   -0.087    0.000  2.970  0.022 
 H10 #23    C3 #7       2.755    0.332    0.649   -0.317    0.000  3.599  0.028 
 H10 #23    C5 #9       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H10 #23    C9 #13      2.740    0.358    0.686   -0.329    0.000  3.599  0.028 
 H10 #23    H1 #14      2.577    0.015    0.124   -0.109    0.000  2.970  0.022 
 H10 #23    H5 #18      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H10 #23    H6 #19      2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H10 #23    H8 #21      3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H11 #24    C3 #7       2.749    0.341    0.663   -0.322    0.000  3.599  0.028 
 H11 #24    C5 #9       2.752    0.337    0.657   -0.320    0.000  3.599  0.028 
 H11 #24    C9 #13      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H11 #24    H1 #14      3.149   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H11 #24    H8 #21      2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H11 #24    H9 #22      2.470    0.060    0.203   -0.143    0.000  2.970  0.022 
 H12 #25    C1 #5       2.854    0.367    0.677   -0.310    0.000  3.793  0.025 
 H12 #25    C2 #6       2.845    0.232    0.500   -0.268    0.000  3.633  0.027 
 H12 #25    C3 #7       2.828    0.224    0.492   -0.268    0.000  3.599  0.028 
 H12 #25    C5 #9       2.822    0.232    0.503   -0.272    0.000  3.599  0.028 
 H12 #25    C6 #10      2.865    0.207    0.463   -0.256    0.000  3.633  0.027 
 H12 #25    C7 #11      3.744   -0.024    0.029   -0.054    0.000  3.793  0.025 
 H12 #25    C8 #12      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H12 #25    H1 #14      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H12 #25    H2 #15      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H13 #26    O3 #3       1.972    0.096    0.249   -0.153  -37.441  2.443  0.019 
 H13 #26    C1 #5       2.638    0.308    0.634   -0.326    1.067  3.403  0.031 
 H13 #26    C6 #10      2.600    0.249    0.555   -0.307   24.788  3.299  0.033 
 H13 #26    H3 #16      2.920   -0.020    0.012   -0.031    5.031  2.792  0.021 
 H13 #26    H7 #20      2.534   -0.021    0.032   -0.053   15.422  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEWFAS

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
      PI PAIR ON SP2-N           6
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    CL1 #2       12    CL2 #3       12    O1 #4         6
 O2 #5        32    N1 #6         8    N2 #7         8    N3 #8        38
 C1 #9         1    C2 #10        1    C3 #11        1    C4 #12        1
 C5 #13        1    C6 #14        1    C7 #15        1    C8 #16       37
 C9 #17       37    C10 #18      37    C11 #19      37    C12 #20      37
 H1 #21       23    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32       5
 H13 #33       5    H14 #34       5    H15 #35       5    H16 #36       5
 H17 #37       5    H18 #38       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    CL1 #2      CL     CL2 #3      CL     O1 #4       OPO 
 O2 #5       OP     N1 #6       NR     N2 #7       NR     N3 #8       NPYD
 C1 #9       CR     C2 #10      CR     C3 #11      CR     C4 #12      CR  
 C5 #13      CR     C6 #14      CR     C7 #15      CR     C8 #16      CB  
 C9 #17      CB     C10 #18     CB     C11 #19     CB     C12 #20     CB  
 H1 #21      HNR    H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HC  
 H13 #33     HC     H14 #34     HC     H15 #35     HC     H16 #36     HC  
 H17 #37     HC     H18 #38     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.507    CL1 #2    -0.290    CL2 #3    -0.290    O1 #4     -0.551
 O2 #5     -0.700    N1 #6     -0.898    N2 #7     -0.808    N3 #8     -0.620
 C1 #9      0.413    C2 #10     0.000    C3 #11     0.280    C4 #12     0.270
 C5 #13     0.290    C6 #14     0.270    C7 #15     0.290    C8 #16     0.160
 C9 #17    -0.143    C10 #18   -0.150    C11 #19   -0.150    C12 #20    0.160
 H1 #21     0.360    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.150    H16 #36    0.150
 H17 #37    0.150    H18 #38    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    CL1 #2     0.000    CL2 #3     0.000    O1 #4      0.000
 O2 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    C12 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 H17 #37    0.000    H18 #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -165.02652
 
 Bond Stretching          2.97938
 Angle Bending            4.83510
 Out-of-Plane Bending     0.00263
 Stretch-Bend             0.88775
 Bond Torsion
     Rotatable Bonds     -6.42110
     Ring Bonds          -4.05405
     Total Torsion      -10.47515
 Nonbonded
     vdW Repulsion       72.96131
     vdW Attraction     -44.74454
     Net vdW             28.21676
 Electrostatic         -191.47299
 
     RMS gradient =  8.66E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #4         25    6     0      1.612    1.630   -0.018     0.122     5.243
 P1 #1      O2 #5         25   32     0      1.496    1.510   -0.014     0.116     8.296
 P1 #1      N1 #6         25    8     0      1.634    1.660   -0.026     0.240     4.629
 P1 #1      N2 #7         25    8     0      1.641    1.660   -0.019     0.127     4.629
 CL1 #2     C5 #13        12    1     0      1.784    1.773    0.011     0.026     2.974
 CL2 #3     C7 #15        12    1     0      1.782    1.773    0.009     0.018     2.974
 O1 #4      C3 #11         6    1     0      1.419    1.418    0.001     0.000     5.047
 N1 #6      C1 #9          8    1     0      1.463    1.451    0.012     0.049     5.084
 N1 #6      H1 #21         8   23     0      1.015    1.019   -0.004     0.007     6.490
 N2 #7      C4 #12         8    1     0      1.474    1.451    0.023     0.183     5.084
 N2 #7      C6 #14         8    1     0      1.477    1.451    0.026     0.227     5.084
 N3 #8      C8 #16        38   37     0      1.352    1.333    0.019     0.148     5.737
 N3 #8      C12 #20       38   37     0      1.350    1.333    0.017     0.110     5.737
 C1 #9      C2 #10         1    1     0      1.540    1.508    0.032     0.303     4.258
 C1 #9      C9 #17         1   37     0      1.512    1.486    0.026     0.227     4.957
 C1 #9      H2 #22         1    5     0      1.098    1.093    0.005     0.009     4.766
 C2 #10     C3 #11         1    1     0      1.525    1.508    0.017     0.089     4.258
 C2 #10     H3 #23         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #10     H4 #24         1    5     0      1.098    1.093    0.005     0.009     4.766
 C3 #11     H5 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #11     H6 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #12     C5 #13         1    1     0      1.532    1.508    0.024     0.170     4.258
 C4 #12     H7 #27         1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #12     H8 #28         1    5     0      1.098    1.093    0.005     0.008     4.766
 C5 #13     H9 #29         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #13     H10 #30        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C6 #14     C7 #15         1    1     0      1.533    1.508    0.025     0.185     4.258
 C6 #14     H11 #31        1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #14     H12 #32        1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #15     H13 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #15     H14 #34        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #16     C9 #17        37   37     0      1.393    1.374    0.019     0.143     5.573
 C8 #16     H15 #35       37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #17     C10 #18       37   37     0      1.400    1.374    0.026     0.262     5.573
 C10 #18    C11 #19       37   37     0      1.392    1.374    0.018     0.125     5.573
 C10 #18    H16 #36       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #19    C12 #20       37   37     0      1.384    1.374    0.010     0.039     5.573
 C11 #19    H17 #37       37    5     0      1.084    1.084    0.000     0.000     5.306
 C12 #20    H18 #38       37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.9794


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     111.147    109.688      1.459      0.069      1.501
 O1   P1 #1      N1     6   25    8    0     103.323    104.161     -0.838      0.022      1.419
 O1   P1 #1      N2     6   25    8    0     106.293    104.161      2.132      0.139      1.419
 O2   P1 #1      N1    32   25    8    0     113.106    114.325     -1.219      0.040      1.217
 O2   P1 #1      N2    32   25    8    0     116.241    114.325      1.916      0.097      1.217
 N1   P1 #1      N2     8   25    8    0     105.693    105.341      0.352      0.003      1.224
 P1   O1 #4      C3    25    6    1    0     115.234    115.581     -0.347      0.003      1.095
 P1   N1 #6      C1    25    8    1    0     114.256    117.482     -3.226      0.202      0.865
 P1   N1 #6      H1    25    8   23    0     109.937    117.000     -7.063      0.585      0.510
 C1   N1 #6      H1     1    8   23    0     108.395    109.062     -0.667      0.007      0.763
 P1   N2 #7      C4    25    8    1    0     120.000    117.482      2.518      0.118      0.865
 P1   N2 #7      C6    25    8    1    0     115.725    117.482     -1.757      0.059      0.865
 C4   N2 #7      C6     1    8    1    0     110.606    107.018      3.588      0.300      1.090
 C8   N3 #8      C12   37   38   37    0     116.768    115.406      1.362      0.044      1.085
 N1   C1 #9      C2     8    1    1    0     110.388    108.290      2.098      0.074      0.777
 N1   C1 #9      C9     8    1   37    0     111.078    110.992      0.086      0.000      1.090
 N1   C1 #9      H2     8    1    5    0     107.740    110.297     -2.557      0.095      0.653
 C2   C1 #9      C9     1    1   37    0     110.653    108.617      2.036      0.068      0.756
 C2   C1 #9      H2     1    1    5    0     108.382    110.549     -2.167      0.066      0.636
 C9   C1 #9      H2    37    1    5    0     108.494    109.491     -0.997      0.014      0.627
 C1   C2 #10     C3     1    1    1    0     111.547    109.608      1.939      0.069      0.851
 C1   C2 #10     H3     1    1    5    0     110.230    110.549     -0.319      0.001      0.636
 C1   C2 #10     H4     1    1    5    0     109.876    110.549     -0.673      0.006      0.636
 C3   C2 #10     H3     1    1    5    0     109.353    110.549     -1.196      0.020      0.636
 C3   C2 #10     H4     1    1    5    0     108.710    110.549     -1.839      0.048      0.636
 H3   C2 #10     H4     5    1    5    0     107.005    108.836     -1.831      0.038      0.516
 O1   C3 #11     C2     6    1    1    0     110.192    108.133      2.059      0.091      0.992
 O1   C3 #11     H5     6    1    5    0     107.984    108.577     -0.593      0.006      0.781
 O1   C3 #11     H6     6    1    5    0     109.441    108.577      0.864      0.013      0.781
 C2   C3 #11     H5     1    1    5    0     110.008    110.549     -0.541      0.004      0.636
 C2   C3 #11     H6     1    1    5    0     111.352    110.549      0.803      0.009      0.636
 H5   C3 #11     H6     5    1    5    0     107.772    108.836     -1.064      0.013      0.516
 N2   C4 #12     C5     8    1    1    0     114.044    108.290      5.754      0.541      0.777
 N2   C4 #12     H7     8    1    5    0     109.981    110.297     -0.316      0.001      0.653
 N2   C4 #12     H8     8    1    5    0     109.093    110.297     -1.204      0.021      0.653
 C5   C4 #12     H7     1    1    5    0     109.238    110.549     -1.311      0.024      0.636
 C5   C4 #12     H8     1    1    5    0     107.308    110.549     -3.241      0.150      0.636
 H7   C4 #12     H8     5    1    5    0     106.905    108.836     -1.931      0.043      0.516
 CL1  C5 #13     C4    12    1    1    0     110.388    108.679      1.709      0.067      1.056
 CL1  C5 #13     H9    12    1    5    0     107.375    108.162     -0.787      0.010      0.698
 CL1  C5 #13     H10   12    1    5    0     106.389    108.162     -1.773      0.049      0.698
 C4   C5 #13     H9     1    1    5    0     111.318    110.549      0.769      0.008      0.636
 C4   C5 #13     H10    1    1    5    0     111.929    110.549      1.380      0.026      0.636
 H9   C5 #13     H10    5    1    5    0     109.222    108.836      0.386      0.002      0.516
 N2   C6 #14     C7     8    1    1    0     114.806    108.290      6.516      0.690      0.777
 N2   C6 #14     H11    8    1    5    0     109.522    110.297     -0.775      0.009      0.653
 N2   C6 #14     H12    8    1    5    0     108.078    110.297     -2.219      0.072      0.653
 C7   C6 #14     H11    1    1    5    0     109.976    110.549     -0.573      0.005      0.636
 C7   C6 #14     H12    1    1    5    0     109.180    110.549     -1.369      0.026      0.636
 H11  C6 #14     H12    5    1    5    0     104.782    108.836     -4.054      0.191      0.516
 CL2  C7 #15     C6    12    1    1    0     110.344    108.679      1.665      0.063      1.056
 CL2  C7 #15     H13   12    1    5    0     107.428    108.162     -0.734      0.008      0.698
 CL2  C7 #15     H14   12    1    5    0     106.972    108.162     -1.190      0.022      0.698
 C6   C7 #15     H13    1    1    5    0     111.796    110.549      1.247      0.022      0.636
 C6   C7 #15     H14    1    1    5    0     111.555    110.549      1.006      0.014      0.636
 H13  C7 #15     H14    5    1    5    0     108.538    108.836     -0.298      0.001      0.516
 N3   C8 #16     C9    38   37   37    0     124.360    126.139     -1.779      0.042      0.596
 N3   C8 #16     H15   38   37    5    0     114.172    115.588     -1.416      0.031      0.693
 C9   C8 #16     H15   37   37    5    0     121.468    120.571      0.897      0.010      0.563
 C1   C9 #17     C8     1   37   37    0     120.525    120.419      0.106      0.000      0.803
 C1   C9 #17     C10    1   37   37    0     122.535    120.419      2.116      0.078      0.803
 C8   C9 #17     C10   37   37   37    0     116.930    119.977     -3.047      0.139      0.669
 C9   C10 #18    C11   37   37   37    0     119.981    119.977      0.004      0.000      0.669
 C9   C10 #18    H16   37   37    5    0     120.580    120.571      0.009      0.000      0.563
 C11  C10 #18    H16   37   37    5    0     119.439    120.571     -1.132      0.016      0.563
 C10  C11 #19    C12   37   37   37    0     118.261    119.977     -1.716      0.044      0.669
 C10  C11 #19    H17   37   37    5    0     121.073    120.571      0.502      0.003      0.563
 C12  C11 #19    H17   37   37    5    0     120.666    120.571      0.095      0.000      0.563
 N3   C12 #20    C11   38   37   37    0     123.700    126.139     -2.439      0.079      0.596
 N3   C12 #20    H18   38   37    5    0     115.257    115.588     -0.331      0.002      0.693
 C11  C12 #20    H18   37   37    5    0     121.043    120.571      0.472      0.003      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.8351


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     111.147      1.459     -0.018     -0.019      0.300
 O2   P1 #1      O1    32   25    6    0     111.147      1.459     -0.014     -0.015      0.300
 O1   P1 #1      N1     6   25    8    0     103.323     -0.838     -0.018      0.011      0.300
 N1   P1 #1      O1     8   25    6    0     103.323     -0.838     -0.026      0.016      0.300
 O1   P1 #1      N2     6   25    8    0     106.293      2.132     -0.018     -0.028      0.300
 N2   P1 #1      O1     8   25    6    0     106.293      2.132     -0.019     -0.031      0.300
 O2   P1 #1      N1    32   25    8    0     113.106     -1.219     -0.014      0.013      0.300
 N1   P1 #1      O2     8   25   32    0     113.106     -1.219     -0.026      0.024      0.300
 O2   P1 #1      N2    32   25    8    0     116.241      1.916     -0.014     -0.020      0.300
 N2   P1 #1      O2     8   25   32    0     116.241      1.916     -0.019     -0.028      0.300
 N1   P1 #1      N2     8   25    8    0     105.693      0.352     -0.026     -0.007      0.300
 N2   P1 #1      N1     8   25    8    0     105.693      0.352     -0.019     -0.005      0.300
 P1   O1 #4      C3    25    6    1    0     115.234     -0.347     -0.018      0.008      0.500
 C3   O1 #4      P1     1    6   25    0     115.234     -0.347      0.001      0.000      0.300
 P1   N1 #6      C1    25    8    1    0     114.256     -3.226     -0.026      0.106      0.500
 C1   N1 #6      P1     1    8   25    0     114.256     -3.226      0.012     -0.028      0.300
 P1   N1 #6      H1    25    8   23    0     109.937     -7.063     -0.026      0.162      0.350
 H1   N1 #6      P1    23    8   25    0     109.937     -7.063     -0.004      0.003      0.050
 C1   N1 #6      H1     1    8   23    0     108.395     -0.667      0.012     -0.006      0.309
 H1   N1 #6      C1    23    8    1    0     108.395     -0.667     -0.004      0.001      0.135
 P1   N2 #7      C4    25    8    1    0     120.000      2.518     -0.019     -0.061      0.500
 C4   N2 #7      P1     1    8   25    0     120.000      2.518      0.023      0.043      0.300
 P1   N2 #7      C6    25    8    1    0     115.725     -1.757     -0.019      0.042      0.500
 C6   N2 #7      P1     1    8   25    0     115.725     -1.757      0.026     -0.034      0.300
 C4   N2 #7      C6     1    8    1    0     110.606      3.588      0.023      0.064      0.312
 C6   N2 #7      C4     1    8    1    0     110.606      3.588      0.026      0.072      0.312
 C8   N3 #8      C12   37   38   37    0     116.768      1.362      0.019     -0.023     -0.342
 C12  N3 #8      C8    37   38   37    0     116.768      1.362      0.017     -0.019     -0.342
 N1   C1 #9      C2     8    1    1    0     110.388      2.098      0.012      0.017      0.282
 C2   C1 #9      N1     1    1    8    0     110.388      2.098      0.032      0.023      0.136
 N1   C1 #9      C9     8    1   37    0     111.078      0.086      0.012      0.001      0.300
 C9   C1 #9      N1    37    1    8    0     111.078      0.086      0.026      0.002      0.300
 N1   C1 #9      H2     8    1    5    0     107.740     -2.557      0.012     -0.027      0.358
 H2   C1 #9      N1     5    1    8    0     107.740     -2.557      0.005     -0.001      0.027
 C2   C1 #9      C9     1    1   37    0     110.653      2.036      0.032      0.025      0.152
 C9   C1 #9      C2    37    1    1    0     110.653      2.036      0.026      0.034      0.260
 C2   C1 #9      H2     1    1    5    0     108.382     -2.167      0.032     -0.040      0.227
 H2   C1 #9      C2     5    1    1    0     108.382     -2.167      0.005     -0.002      0.070
 C9   C1 #9      H2    37    1    5    0     108.494     -0.997      0.026     -0.019      0.287
 H2   C1 #9      C9     5    1   37    0     108.494     -0.997      0.005     -0.001      0.074
 C1   C2 #10     C3     1    1    1    0     111.547      1.939      0.032      0.033      0.206
 C3   C2 #10     C1     1    1    1    0     111.547      1.939      0.017      0.017      0.206
 C1   C2 #10     H3     1    1    5    0     110.230     -0.319      0.032     -0.006      0.227
 H3   C2 #10     C1     5    1    1    0     110.230     -0.319      0.004      0.000      0.070
 C1   C2 #10     H4     1    1    5    0     109.876     -0.673      0.032     -0.012      0.227
 H4   C2 #10     C1     5    1    1    0     109.876     -0.673      0.005     -0.001      0.070
 C3   C2 #10     H3     1    1    5    0     109.353     -1.196      0.017     -0.012      0.227
 H3   C2 #10     C3     5    1    1    0     109.353     -1.196      0.004     -0.001      0.070
 C3   C2 #10     H4     1    1    5    0     108.710     -1.839      0.017     -0.018      0.227
 H4   C2 #10     C3     5    1    1    0     108.710     -1.839      0.005     -0.002      0.070
 H3   C2 #10     H4     5    1    5    0     107.005     -1.831      0.004     -0.002      0.115
 H4   C2 #10     H3     5    1    5    0     107.005     -1.831      0.005     -0.003      0.115
 O1   C3 #11     C2     6    1    1    0     110.192      2.059      0.001      0.002      0.417
 C2   C3 #11     O1     1    1    6    0     110.192      2.059      0.017      0.016      0.173
 O1   C3 #11     H5     6    1    5    0     107.984     -0.593      0.001     -0.001      0.436
 H5   C3 #11     O1     5    1    6    0     107.984     -0.593      0.001      0.000      0.013
 O1   C3 #11     H6     6    1    5    0     109.441      0.864      0.001      0.001      0.436
 H6   C3 #11     O1     5    1    6    0     109.441      0.864      0.002      0.000      0.013
 C2   C3 #11     H5     1    1    5    0     110.008     -0.541      0.017     -0.005      0.227
 H5   C3 #11     C2     5    1    1    0     110.008     -0.541      0.001      0.000      0.070
 C2   C3 #11     H6     1    1    5    0     111.352      0.803      0.017      0.008      0.227
 H6   C3 #11     C2     5    1    1    0     111.352      0.803      0.002      0.000      0.070
 H5   C3 #11     H6     5    1    5    0     107.772     -1.064      0.001      0.000      0.115
 H6   C3 #11     H5     5    1    5    0     107.772     -1.064      0.002     -0.001      0.115
 N2   C4 #12     C5     8    1    1    0     114.044      5.754      0.023      0.093      0.282
 C5   C4 #12     N2     1    1    8    0     114.044      5.754      0.024      0.047      0.136
 N2   C4 #12     H7     8    1    5    0     109.981     -0.316      0.023     -0.007      0.358
 H7   C4 #12     N2     5    1    8    0     109.981     -0.316      0.004      0.000      0.027
 N2   C4 #12     H8     8    1    5    0     109.093     -1.204      0.023     -0.025      0.358
 H8   C4 #12     N2     5    1    8    0     109.093     -1.204      0.005      0.000      0.027
 C5   C4 #12     H7     1    1    5    0     109.238     -1.311      0.024     -0.018      0.227
 H7   C4 #12     C5     5    1    1    0     109.238     -1.311      0.004     -0.001      0.070
 C5   C4 #12     H8     1    1    5    0     107.308     -3.241      0.024     -0.045      0.227
 H8   C4 #12     C5     5    1    1    0     107.308     -3.241      0.005     -0.003      0.070
 H7   C4 #12     H8     5    1    5    0     106.905     -1.931      0.004     -0.002      0.115
 H8   C4 #12     H7     5    1    5    0     106.905     -1.931      0.005     -0.003      0.115
 CL1  C5 #13     C4    12    1    1    0     110.388      1.709      0.011      0.018      0.386
 C4   C5 #13     CL1    1    1   12    0     110.388      1.709      0.024      0.018      0.176
 CL1  C5 #13     H9    12    1    5    0     107.375     -0.787      0.011     -0.008      0.380
 H9   C5 #13     CL1    5    1   12    0     107.375     -0.787      0.001      0.000     -0.018
 CL1  C5 #13     H10   12    1    5    0     106.389     -1.773      0.011     -0.019      0.380
 H10  C5 #13     CL1    5    1   12    0     106.389     -1.773     -0.001      0.000     -0.018
 C4   C5 #13     H9     1    1    5    0     111.318      0.769      0.024      0.011      0.227
 H9   C5 #13     C4     5    1    1    0     111.318      0.769      0.001      0.000      0.070
 C4   C5 #13     H10    1    1    5    0     111.929      1.380      0.024      0.019      0.227
 H10  C5 #13     C4     5    1    1    0     111.929      1.380     -0.001      0.000      0.070
 H9   C5 #13     H10    5    1    5    0     109.222      0.386      0.001      0.000      0.115
 H10  C5 #13     H9     5    1    5    0     109.222      0.386     -0.001      0.000      0.115
 N2   C6 #14     C7     8    1    1    0     114.806      6.516      0.026      0.118      0.282
 C7   C6 #14     N2     1    1    8    0     114.806      6.516      0.025      0.056      0.136
 N2   C6 #14     H11    8    1    5    0     109.522     -0.775      0.026     -0.018      0.358
 H11  C6 #14     N2     5    1    8    0     109.522     -0.775      0.005      0.000      0.027
 N2   C6 #14     H12    8    1    5    0     108.078     -2.219      0.026     -0.051      0.358
 H12  C6 #14     N2     5    1    8    0     108.078     -2.219      0.005     -0.001      0.027
 C7   C6 #14     H11    1    1    5    0     109.976     -0.573      0.025     -0.008      0.227
 H11  C6 #14     C7     5    1    1    0     109.976     -0.573      0.005      0.000      0.070
 C7   C6 #14     H12    1    1    5    0     109.180     -1.369      0.025     -0.020      0.227
 H12  C6 #14     C7     5    1    1    0     109.180     -1.369      0.005     -0.001      0.070
 H11  C6 #14     H12    5    1    5    0     104.782     -4.054      0.005     -0.006      0.115
 H12  C6 #14     H11    5    1    5    0     104.782     -4.054      0.005     -0.005      0.115
 CL2  C7 #15     C6    12    1    1    0     110.344      1.665      0.009      0.015      0.386
 C6   C7 #15     CL2    1    1   12    0     110.344      1.665      0.025      0.019      0.176
 CL2  C7 #15     H13   12    1    5    0     107.428     -0.734      0.009     -0.006      0.380
 H13  C7 #15     CL2    5    1   12    0     107.428     -0.734      0.000      0.000     -0.018
 CL2  C7 #15     H14   12    1    5    0     106.972     -1.190      0.009     -0.010      0.380
 H14  C7 #15     CL2    5    1   12    0     106.972     -1.190      0.000      0.000     -0.018
 C6   C7 #15     H13    1    1    5    0     111.796      1.247      0.025      0.018      0.227
 H13  C7 #15     C6     5    1    1    0     111.796      1.247      0.000      0.000      0.070
 C6   C7 #15     H14    1    1    5    0     111.555      1.006      0.025      0.014      0.227
 H14  C7 #15     C6     5    1    1    0     111.555      1.006      0.000      0.000      0.070
 H13  C7 #15     H14    5    1    5    0     108.538     -0.298      0.000      0.000      0.115
 H14  C7 #15     H13    5    1    5    0     108.538     -0.298      0.000      0.000      0.115
 N3   C8 #16     C9    38   37   37    0     124.360     -1.779      0.019      0.040     -0.466
 C9   C8 #16     N3    37   37   38    0     124.360     -1.779      0.019      0.036     -0.424
 N3   C8 #16     H15   38   37    5    0     114.172     -1.416      0.019     -0.027      0.389
 H15  C8 #16     N3     5   37   38    0     114.172     -1.416      0.003     -0.003      0.267
 C9   C8 #16     H15   37   37    5    0     121.468      0.897      0.019      0.011      0.250
 H15  C8 #16     C9     5   37   37    0     121.468      0.897      0.003      0.002      0.279
 C1   C9 #17     C8     1   37   37    0     120.525      0.106      0.026      0.003      0.485
 C8   C9 #17     C1    37   37    1    0     120.525      0.106      0.019      0.002      0.311
 C1   C9 #17     C10    1   37   37    0     122.535      2.116      0.026      0.067      0.485
 C10  C9 #17     C1    37   37    1    0     122.535      2.116      0.026      0.043      0.311
 C8   C9 #17     C10   37   37   37    0     116.930     -3.047      0.019      0.061     -0.411
 C10  C9 #17     C8    37   37   37    0     116.930     -3.047      0.026      0.083     -0.411
 C9   C10 #18    C11   37   37   37    0     119.981      0.004      0.026      0.000     -0.411
 C11  C10 #18    C9    37   37   37    0     119.981      0.004      0.018      0.000     -0.411
 C9   C10 #18    H16   37   37    5    0     120.580      0.009      0.026      0.000      0.250
 H16  C10 #18    C9     5   37   37    0     120.580      0.009      0.003      0.000      0.279
 C11  C10 #18    H16   37   37    5    0     119.439     -1.132      0.018     -0.013      0.250
 H16  C10 #18    C11    5   37   37    0     119.439     -1.132      0.003     -0.003      0.279
 C10  C11 #19    C12   37   37   37    0     118.261     -1.716      0.018      0.032     -0.411
 C12  C11 #19    C10   37   37   37    0     118.261     -1.716      0.010      0.018     -0.411
 C10  C11 #19    H17   37   37    5    0     121.073      0.502      0.018      0.006      0.250
 H17  C11 #19    C10    5   37   37    0     121.073      0.502      0.000      0.000      0.279
 C12  C11 #19    H17   37   37    5    0     120.666      0.095      0.010      0.001      0.250
 H17  C11 #19    C12    5   37   37    0     120.666      0.095      0.000      0.000      0.279
 N3   C12 #20    C11   38   37   37    0     123.700     -2.439      0.017      0.047     -0.466
 C11  C12 #20    N3    37   37   38    0     123.700     -2.439      0.010      0.026     -0.424
 N3   C12 #20    H18   38   37    5    0     115.257     -0.331      0.017     -0.005      0.389
 H18  C12 #20    N3     5   37   38    0     115.257     -0.331      0.002     -0.001      0.267
 C11  C12 #20    H18   37   37    5    0     121.043      0.472      0.010      0.003      0.250
 H18  C12 #20    C11    5   37   37    0     121.043      0.472      0.002      0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8878


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   H1 #21        25  8  1 23       -52.771       0.000      0.000
 P1   N1   H1   C1 #9         25  8 23  1        50.553       0.000      0.000
 C1   N1   H1   P1 #1          1  8 23 25       -49.909       0.000      0.000
 P1   N2   C4   C6 #14        25  8  1  1        38.056       0.000      0.000
 P1   N2   C6   C4 #12        25  8  1  1       -36.340       0.000      0.000
 C4   N2   C6   P1 #1          1  8  1 25        34.773       0.000      0.000
 N3   C8   C9   H15 #35       38 37 37  5         0.000       0.000      0.046
 N3   C8   H15  C9 #17        38 37  5 37         0.000       0.000      0.046
 C9   C8   H15  N3 #8         37 37  5 38         0.000       0.000      0.046
 C1   C9   C8   C10 #18        1 37 37 37         1.000       0.001      0.040
 C1   C9   C10  C8 #16         1 37 37 37        -1.022       0.001      0.040
 C8   C9   C10  C1 #9         37 37 37  1         0.966       0.001      0.040
 C9   C10  C11  H16 #36       37 37 37  5        -0.084       0.000      0.015
 C9   C10  H16  C11 #19       37 37  5 37         0.084       0.000      0.015
 C11  C10  H16  C9 #17        37 37  5 37        -0.083       0.000      0.015
 C10  C11  C12  H17 #37       37 37 37  5         0.000       0.000      0.015
 C10  C11  H17  C12 #20       37 37  5 37         0.000       0.000      0.015
 C12  C11  H17  C10 #18       37 37  5 37         0.000       0.000      0.015
 N3   C12  C11  H18 #38       38 37 37  5         0.000       0.000      0.046
 N3   C12  H18  C11 #19       38 37  5 37         0.000       0.000      0.046
 C11  C12  H18  N3 #8         37 37  5 38         0.000       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0026


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #4      C3 #11     C2       25   6   1   1     0      60.480     0.000   0.000   0.000   0.200
 P1   O1 #4      C3 #11     H5       25   6   1   5     0    -179.343     0.000   0.000   0.000   0.061
 P1   O1 #4      C3 #11     H6       25   6   1   5     0     -62.286     0.000   0.000   0.000   0.061
 P1   N1 #6      C1 #9      C2       25   8   1   1     0     -56.333    -0.203   0.000  -0.300   0.500
 P1   N1 #6      C1 #9      C9       25   8   1  37     0    -179.461     0.000   0.000  -0.300   0.500
 P1   N1 #6      C1 #9      H2       25   8   1   5     0      61.839    -0.232   0.000  -0.300   0.500
 P1   N2 #7      C4 #12     C5       25   8   1   1     0      58.550    -0.218   0.000  -0.300   0.500
 P1   N2 #7      C4 #12     H7       25   8   1   5     0     -64.551    -0.238   0.000  -0.300   0.500
 P1   N2 #7      C4 #12     H8       25   8   1   5     0     178.494     0.001   0.000  -0.300   0.500
 P1   N2 #7      C6 #14     C7       25   8   1   1     0      66.981    -0.238   0.000  -0.300   0.500
 P1   N2 #7      C6 #14     H11      25   8   1   5     0    -168.743     0.031   0.000  -0.300   0.500
 P1   N2 #7      C6 #14     H12      25   8   1   5     0     -55.134    -0.194   0.000  -0.300   0.500
 CL1  C5 #13     C4 #12     N2       12   1   1   8     0     174.120     0.007   0.000   0.000   0.300
 CL1  C5 #13     C4 #12     H7       12   1   1   5     0     -62.376     0.025   0.678  -0.602   0.398
 CL1  C5 #13     C4 #12     H8       12   1   1   5     0      53.176     0.169   0.678  -0.602   0.398
 CL2  C7 #15     C6 #14     N2       12   1   1   8     0     179.079     0.000   0.000   0.000   0.300
 CL2  C7 #15     C6 #14     H11      12   1   1   5     0      55.043     0.136   0.678  -0.602   0.398
 CL2  C7 #15     C6 #14     H12      12   1   1   5     0     -59.405     0.066   0.678  -0.602   0.398
 O1   P1 #1      N1 #6      C1        6  25   8   1     0      52.568     0.012   0.000   0.000   0.316
 O1   P1 #1      N1 #6      H1        6  25   8  23     0     174.683     0.006   0.000   0.000   0.316
 O1   P1 #1      N2 #7      C4        6  25   8   1     0      31.723     0.144   0.000   0.000   0.316
 O1   P1 #1      N2 #7      C6        6  25   8   1     0    -105.101     0.270   0.000   0.000   0.316
 O1   C3 #11     C2 #10     C1        6   1   1   1     0     -58.421     0.752  -0.688   1.757   0.477
 O1   C3 #11     C2 #10     H3        6   1   1   5     0     179.390     0.000  -0.654   1.072   0.279
 O1   C3 #11     C2 #10     H4        6   1   1   5     0      62.888     0.375  -0.654   1.072   0.279
 O2   P1 #1      O1 #4      C3       32  25   6   1     0      66.477     1.629   1.205   0.914   0.612
 O2   P1 #1      N1 #6      C1       32  25   8   1     0     -67.704     0.013   0.000   0.000   0.316
 O2   P1 #1      N1 #6      H1       32  25   8  23     0      54.411     0.007   0.000   0.000   0.316
 O2   P1 #1      N2 #7      C4       32  25   8   1     0     155.995     0.109   0.000   0.000   0.316
 O2   P1 #1      N2 #7      C6       32  25   8   1     0      19.171     0.243   0.000   0.000   0.316
 N1   P1 #1      O1 #4      C3        8  25   6   1     0     -55.124     0.011   0.000   0.000   0.650
 N1   P1 #1      N2 #7      C4        8  25   8   1     0     -77.638     0.063   0.000   0.000   0.316
 N1   P1 #1      N2 #7      C6        8  25   8   1     0     145.538     0.195   0.000   0.000   0.316
 N1   C1 #9      C2 #10     C3        8   1   1   1     0      56.682    -1.156  -1.420  -0.092   1.101
 N1   C1 #9      C2 #10     H3        8   1   1   5     0     178.365    -0.001  -0.744  -1.235   0.337
 N1   C1 #9      C2 #10     H4        8   1   1   5     0     -63.946    -1.529  -0.744  -1.235   0.337
 N1   C1 #9      C9 #17     C8        8   1  37  37     0    -130.780     0.184   0.000   0.000   0.200
 N1   C1 #9      C9 #17     C10       8   1  37  37     0      50.406     0.012   0.000   0.000   0.200
 N2   P1 #1      O1 #4      C3        8  25   6   1     0    -166.152     0.082   0.000   0.000   0.650
 N2   P1 #1      N1 #6      C1        8  25   8   1     0     164.038     0.052   0.000   0.000   0.316
 N2   P1 #1      N1 #6      H1        8  25   8  23     0     -73.847     0.040   0.000   0.000   0.316
 N2   C4 #12     C5 #13     H9        8   1   1   5     0      54.975    -1.408  -0.744  -1.235   0.337
 N2   C4 #12     C5 #13     H10       8   1   1   5     0     -67.579    -1.556  -0.744  -1.235   0.337
 N2   C6 #14     C7 #15     H13       8   1   1   5     0     -61.429    -1.502  -0.744  -1.235   0.337
 N2   C6 #14     C7 #15     H14       8   1   1   5     0      60.315    -1.488  -0.744  -1.235   0.337
 N3   C8 #16     C9 #17     C1       38  37  37   1     0    -179.153     0.002   0.000   7.000   0.000
 N3   C8 #16     C9 #17     C10      38  37  37  37     0      -0.275     0.000   0.000   7.000   0.000
 N3   C12 #20    C11 #19    C10      38  37  37  37     0      -0.046     0.000   0.000   7.000   0.000
 N3   C12 #20    C11 #19    H17      38  37  37   5     0     179.913     0.000   0.000   7.000   0.000
 C1   C2 #10     C3 #11     H5        1   1   1   5     0    -177.369     0.000   0.639  -0.630   0.264
 C1   C2 #10     C3 #11     H6        1   1   1   5     0      63.216    -0.037   0.639  -0.630   0.264
 C1   C9 #17     C8 #16     H15       1  37  37   5     0       0.809     0.001   0.000   7.000   0.000
 C1   C9 #17     C10 #18    C11       1  37  37  37     0     179.203     0.001   0.000   7.000   0.000
 C1   C9 #17     C10 #18    H16       1  37  37   5     0      -0.894     0.002   0.000   7.000   0.000
 C2   C1 #9      N1 #6      H1        1   1   8  23     0    -179.288     0.000  -0.428   0.323   0.280
 C2   C1 #9      C9 #17     C8        1   1  37  37     0     106.244     0.414   0.000   0.449   0.000
 C2   C1 #9      C9 #17     C10       1   1  37  37     0     -72.570     0.409   0.000   0.449   0.000
 C3   C2 #10     C1 #9      C9        1   1   1  37     0    -179.943     0.000   0.000   0.000   0.300
 C3   C2 #10     C1 #9      H2        1   1   1   5     0     -61.096    -0.009   0.639  -0.630   0.264
 C4   N2 #7      C6 #14     C7        1   8   1   1     0     -73.742     0.477  -0.439   0.786   0.272
 C4   N2 #7      C6 #14     H11       1   8   1   5     0      50.534     0.126   0.393  -0.385   0.562
 C4   N2 #7      C6 #14     H12       1   8   1   5     0     164.144     0.070   0.393  -0.385   0.562
 C5   C4 #12     N2 #7      C6        1   1   8   1     0    -162.640     0.112  -0.439   0.786   0.272
 C6   N2 #7      C4 #12     H7        1   8   1   5     0      74.259    -0.032   0.393  -0.385   0.562
 C6   N2 #7      C4 #12     H8        1   8   1   5     0     -42.695     0.272   0.393  -0.385   0.562
 C8   N3 #8      C12 #20    C11      37  38  37  37     0       0.129     0.000   0.000   7.000   0.000
 C8   N3 #8      C12 #20    H18      37  38  37   5     0    -179.917     0.000   0.000   7.000   0.000
 C8   C9 #17     C1 #9      H2       37  37   1   5     0     -12.535     0.331   0.000  -0.420   0.391
 C8   C9 #17     C10 #18    C11      37  37  37  37     0       0.349     0.000   0.000   7.000   0.000
 C8   C9 #17     C10 #18    H16      37  37  37   5     0    -179.748     0.000   0.000   7.000   0.000
 C9   C1 #9      N1 #6      H1       37   1   8  23     0      57.584    -0.212   0.000  -0.300   0.500
 C9   C1 #9      C2 #10     H3       37   1   1   5     0     -58.259     0.001   0.000   0.000   0.389
 C9   C1 #9      C2 #10     H4       37   1   1   5     0      59.429     0.000   0.000   0.000   0.389
 C9   C8 #16     N3 #8      C12      37  37  38  37     0       0.039     0.000   0.000   7.000   0.000
 C9   C10 #18    C11 #19    C12      37  37  37  37     0      -0.203     0.000   0.000   7.000   0.000
 C9   C10 #18    C11 #19    H17      37  37  37   5     0     179.838     0.000   0.000   7.000   0.000
 C10  C9 #17     C1 #9      H2       37  37   1   5     0     168.651     0.017   0.000  -0.420   0.391
 C10  C9 #17     C8 #16     H15      37  37  37   5     0     179.688     0.000   0.000   7.000   0.000
 C10  C11 #19    C12 #20    H18      37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C12  N3 #8      C8 #16     H15      37  38  37   5     0    -179.926     0.000   0.000   7.000   0.000
 C12  C11 #19    C10 #18    H16      37  37  37   5     0     179.893     0.000   0.000   7.000   0.000
 H1   N1 #6      C1 #9      H2       23   8   1   5     0     -61.116    -0.450  -0.152  -0.440   0.357
 H2   C1 #9      C2 #10     H3        5   1   1   5     0      60.587    -0.840   0.284  -1.386   0.314
 H2   C1 #9      C2 #10     H4        5   1   1   5     0     178.276    -0.001   0.284  -1.386   0.314
 H3   C2 #10     C3 #11     H5        5   1   1   5     0      60.442    -0.837   0.284  -1.386   0.314
 H3   C2 #10     C3 #11     H6        5   1   1   5     0     -58.973    -0.802   0.284  -1.386   0.314
 H4   C2 #10     C3 #11     H5        5   1   1   5     0     -56.060    -0.729   0.284  -1.386   0.314
 H4   C2 #10     C3 #11     H6        5   1   1   5     0    -175.474    -0.004   0.284  -1.386   0.314
 H7   C4 #12     C5 #13     H9        5   1   1   5     0     178.479     0.000   0.284  -1.386   0.314
 H7   C4 #12     C5 #13     H10       5   1   1   5     0      55.925    -0.726   0.284  -1.386   0.314
 H8   C4 #12     C5 #13     H9        5   1   1   5     0     -65.969    -0.949   0.284  -1.386   0.314
 H8   C4 #12     C5 #13     H10       5   1   1   5     0     171.478    -0.013   0.284  -1.386   0.314
 H11  C6 #14     C7 #15     H13       5   1   1   5     0     174.535    -0.006   0.284  -1.386   0.314
 H11  C6 #14     C7 #15     H14       5   1   1   5     0     -63.721    -0.906   0.284  -1.386   0.314
 H12  C6 #14     C7 #15     H13       5   1   1   5     0      60.086    -0.828   0.284  -1.386   0.314
 H12  C6 #14     C7 #15     H14       5   1   1   5     0    -178.169    -0.001   0.284  -1.386   0.314
 H16  C10 #18    C11 #19    H17       5  37  37   5     0      -0.066     0.000   0.000   7.000   0.000
 H17  C11 #19    C12 #20    H18       5  37  37   5     0      -0.039     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =   -10.4752


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -169.677    28.217    72.961   -44.745  -191.473    -6.421

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL1 #2     P1 #1       4.921   -0.104    0.013   -0.117  -29.192  3.930  0.258 
 CL2 #3     P1 #1       4.860   -0.112    0.016   -0.128  -29.557  3.930  0.258 
 O1 #4      CL1 #2      4.697   -0.063    0.010   -0.073   11.183  3.866  0.132 
 O2 #5      CL2 #3      4.618   -0.073    0.014   -0.087   14.441  3.888  0.135 
 N1 #6      CL1 #2      4.854   -0.074    0.013   -0.087   17.633  4.059  0.141 
 N2 #7      CL1 #2      4.083   -0.141    0.131   -0.271   14.118  4.059  0.141 
 N2 #7      CL2 #3      4.093   -0.140    0.127   -0.267   14.084  4.059  0.141 
 C1 #9      O1 #4       2.914    0.700    1.423   -0.723  -19.154  3.771  0.068 
 C1 #9      O2 #5       3.200    0.135    0.553   -0.418  -22.178  3.795  0.069 
 C1 #9      N2 #7       3.937   -0.070    0.081   -0.151  -20.868  3.984  0.070 
 C1 #9      N3 #8       3.795   -0.069    0.081   -0.149  -16.606  3.843  0.069 
 C2 #10     P1 #1       3.009    1.106    2.385   -1.280    0.000  3.842  0.131 
 C2 #10     O2 #5       3.759   -0.069    0.078   -0.147    0.000  3.795  0.069 
 C2 #10     N2 #7       4.332   -0.057    0.024   -0.081    0.000  3.984  0.070 
 C3 #11     O2 #5       3.125    0.237    0.724   -0.488  -15.374  3.795  0.069 
 C3 #11     N1 #6       2.927    1.412    2.438   -1.025  -21.031  3.984  0.070 
 C3 #11     N2 #7       3.902   -0.069    0.091   -0.160  -14.257  3.984  0.070 
 C4 #12     CL2 #3      4.683   -0.081    0.018   -0.099   -5.494  4.017  0.136 
 C4 #12     O1 #4       2.945    0.596    1.271   -0.675  -12.375  3.771  0.068 
 C4 #12     O2 #5       3.975   -0.064    0.038   -0.102  -11.696  3.795  0.069 
 C4 #12     N1 #6       3.346    0.152    0.587   -0.434  -17.780  3.984  0.070 
 C4 #12     C3 #11      4.268   -0.056    0.024   -0.080    5.813  3.938  0.068 
 C5 #13     P1 #1       3.228    0.283    1.096   -0.813   33.204  3.842  0.131 
 C5 #13     O1 #4       3.329    0.013    0.319   -0.306  -15.711  3.771  0.068 
 C5 #13     N1 #6       3.126    0.571    1.245   -0.673  -27.227  3.984  0.070 
 C5 #13     C1 #9       4.182   -0.060    0.031   -0.091    9.409  3.938  0.068 
 C5 #13     C2 #10      4.223   -0.058    0.027   -0.086    0.000  3.938  0.068 
 C5 #13     C3 #11      4.332   -0.053    0.020   -0.072    6.153  3.938  0.068 
 C6 #14     O1 #4       3.565   -0.058    0.138   -0.196  -10.252  3.771  0.068 
 C6 #14     O2 #5       2.977    0.566    1.233   -0.667  -15.551  3.795  0.069 
 C6 #14     N1 #6       3.888   -0.068    0.095   -0.164  -15.334  3.984  0.070 
 C6 #14     C5 #13      3.796   -0.064    0.108   -0.172    5.070  3.938  0.068 
 C7 #15     P1 #1       3.246    0.245    1.030   -0.785   33.028  3.842  0.131 
 C7 #15     O1 #4       3.593   -0.061    0.125   -0.186  -14.571  3.771  0.068 
 C7 #15     O2 #5       3.347    0.015    0.328   -0.313  -19.846  3.795  0.069 
 C7 #15     C4 #12      3.119    0.477    1.092   -0.616    6.154  3.938  0.068 
 C8 #16     N1 #6       3.603    0.029    0.358   -0.329   -9.795  4.115  0.069 
 C8 #16     C2 #10      3.481    0.088    0.459   -0.371    0.000  4.075  0.067 
 C9 #17     P1 #1       3.947   -0.124    0.145   -0.269  -13.474  3.995  0.125 
 C9 #17     O1 #4       4.307   -0.050    0.019   -0.069    6.029  3.936  0.063 
 C9 #17     C3 #11      3.869   -0.058    0.128   -0.187   -2.554  4.075  0.067 
 C10 #18    P1 #1       4.567   -0.082    0.022   -0.103  -16.260  3.995  0.125 
 C10 #18    N1 #6       2.999    1.547    2.620   -1.072   11.003  4.115  0.069 
 C10 #18    N3 #8       2.794    2.338    3.655   -1.317    8.145  3.995  0.065 
 C10 #18    C2 #10      3.215    0.497    1.116   -0.619    0.000  4.075  0.067 
 C10 #18    C3 #11      4.614   -0.046    0.013   -0.059   -2.991  4.075  0.067 
 C10 #18    C5 #13      4.394   -0.056    0.025   -0.081   -3.251  4.075  0.067 
 C11 #19    N1 #6       4.323   -0.064    0.037   -0.100   10.228  4.115  0.069 
 C11 #19    C1 #9       3.823   -0.053    0.149   -0.202   -3.989  4.075  0.067 
 C11 #19    C2 #10      4.466   -0.053    0.020   -0.073    0.000  4.075  0.067 
 C11 #19    C8 #16      2.727    4.995    7.158   -2.163   -2.152  4.193  0.068 
 C12 #20    C1 #9       4.258   -0.062    0.038   -0.100    5.100  4.075  0.067 
 C12 #20    C9 #17      2.747    4.668    6.734   -2.066   -2.044  4.193  0.068 
 H1 #21     C2 #10      3.343   -0.032    0.025   -0.058    0.000  3.276  0.033 
 H1 #21     C8 #16      3.550   -0.029    0.018   -0.047    5.313  3.403  0.031 
 H1 #21     C9 #17      2.622    0.337    0.676   -0.339   -4.815  3.403  0.031 
 H1 #21     C10 #18     3.170   -0.023    0.076   -0.099   -5.569  3.403  0.031 
 H2 #22     P1 #1       2.817    0.245    0.697   -0.451    0.000  3.449  0.061 
 H2 #22     O1 #4       3.279   -0.035    0.042   -0.077    0.000  3.325  0.035 
 H2 #22     O2 #5       2.857    0.057    0.258   -0.201    0.000  3.368  0.034 
 H2 #22     C3 #11      2.767    0.311    0.619   -0.308    0.000  3.599  0.028 
 H2 #22     C8 #16      2.584    1.153    1.737   -0.584    0.000  3.793  0.025 
 H2 #22     C10 #18     3.423   -0.008    0.088   -0.096    0.000  3.793  0.025 
 H2 #22     H1 #21      2.352    0.042    0.171   -0.129    0.000  2.792  0.021 
 H3 #23     O1 #4       3.355   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H3 #23     N1 #6       3.415   -0.020    0.068   -0.088    0.000  3.667  0.028 
 H3 #23     C8 #16      3.344    0.005    0.117   -0.112    0.000  3.793  0.025 
 H3 #23     C9 #17      2.747    0.592    0.987   -0.396    0.000  3.793  0.025 
 H3 #23     C10 #18     3.551   -0.019    0.056   -0.076    0.000  3.793  0.025 
 H3 #23     H2 #22      2.495    0.046    0.180   -0.134    0.000  2.970  0.022 
 H4 #24     P1 #1       3.407   -0.060    0.071   -0.131    0.000  3.449  0.061 
 H4 #24     O1 #4       2.683    0.180    0.464   -0.284    0.000  3.325  0.035 
 H4 #24     N1 #6       2.752    0.428    0.783   -0.355    0.000  3.667  0.028 
 H4 #24     C5 #13      3.660   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H4 #24     C8 #16      3.910   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H4 #24     C9 #17      2.751    0.580    0.972   -0.392    0.000  3.793  0.025 
 H4 #24     C10 #18     2.947    0.234    0.486   -0.252    0.000  3.793  0.025 
 H4 #24     H2 #22      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #25     P1 #1       3.496   -0.060    0.051   -0.111    0.000  3.449  0.061 
 H5 #25     N1 #6       3.915   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H5 #25     C1 #9       3.483   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H5 #25     H3 #23      2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H5 #25     H4 #24      2.453    0.070    0.219   -0.150    0.000  2.970  0.022 
 H6 #26     P1 #1       2.810    0.257    0.715   -0.458    0.000  3.449  0.061 
 H6 #26     O2 #5       2.804    0.093    0.319   -0.227    0.000  3.368  0.034 
 H6 #26     N1 #6       3.333   -0.012    0.092   -0.103    0.000  3.667  0.028 
 H6 #26     C1 #9       2.824    0.229    0.499   -0.270    0.000  3.599  0.028 
 H6 #26     H2 #22      2.609    0.007    0.107   -0.100    0.000  2.970  0.022 
 H6 #26     H3 #23      2.501    0.044    0.175   -0.132    0.000  2.970  0.022 
 H6 #26     H4 #24      3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #27     P1 #1       2.991    0.044    0.351   -0.306    0.000  3.449  0.061 
 H7 #27     CL1 #2      2.931    0.391    0.879   -0.488    0.000  3.713  0.053 
 H7 #27     O1 #4       2.685    0.178    0.461   -0.283    0.000  3.325  0.035 
 H7 #27     N1 #6       3.896   -0.025    0.013   -0.037    0.000  3.667  0.028 
 H7 #27     C6 #14      2.794    0.269    0.559   -0.290    0.000  3.599  0.028 
 H7 #27     C7 #15      2.913    0.136    0.358   -0.222    0.000  3.599  0.028 
 H8 #28     P1 #1       3.617   -0.056    0.033   -0.089    0.000  3.449  0.061 
 H8 #28     CL1 #2      2.819    0.695    1.321   -0.626    0.000  3.713  0.053 
 H8 #28     C6 #14      2.533    0.937    1.481   -0.543    0.000  3.599  0.028 
 H8 #28     C7 #15      3.303   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H9 #29     P1 #1       3.501   -0.060    0.050   -0.110    0.000  3.449  0.061 
 H9 #29     N1 #6       3.031    0.088    0.279   -0.191    0.000  3.667  0.028 
 H9 #29     N2 #7       2.771    0.391    0.731   -0.340    0.000  3.667  0.028 
 H9 #29     C10 #18     4.018   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H9 #29     H7 #27      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #29     H8 #28      2.522    0.035    0.160   -0.125    0.000  2.970  0.022 
 H10 #30    P1 #1       2.992    0.044    0.350   -0.306    0.000  3.449  0.061 
 H10 #30    O1 #4       2.763    0.099    0.335   -0.235    0.000  3.325  0.035 
 H10 #30    N1 #6       2.693    0.563    0.972   -0.408    0.000  3.667  0.028 
 H10 #30    N2 #7       2.872    0.233    0.503   -0.270    0.000  3.667  0.028 
 H10 #30    C1 #9       3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H10 #30    C2 #10      3.250   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H10 #30    C3 #11      3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H10 #30    C9 #17      4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H10 #30    C10 #18     3.723   -0.024    0.031   -0.056    0.000  3.793  0.025 
 H10 #30    H4 #24      2.592    0.011    0.116   -0.105    0.000  2.970  0.022 
 H10 #30    H7 #27      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H10 #30    H8 #28      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H11 #31    P1 #1       3.576   -0.058    0.038   -0.096    0.000  3.449  0.061 
 H11 #31    CL2 #3      2.876    0.522    1.073   -0.550    0.000  3.713  0.053 
 H11 #31    C4 #12      2.596    0.708    1.172   -0.464    0.000  3.599  0.028 
 H11 #31    H7 #27      3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H11 #31    H8 #28      2.218    0.356    0.641   -0.286    0.000  2.970  0.022 
 H12 #32    P1 #1       2.812    0.254    0.711   -0.456    0.000  3.449  0.061 
 H12 #32    CL2 #3      2.902    0.457    0.976   -0.520    0.000  3.713  0.053 
 H12 #32    O2 #5       2.663    0.250    0.566   -0.317    0.000  3.368  0.034 
 H12 #32    N1 #6       3.955   -0.023    0.010   -0.034    0.000  3.667  0.028 
 H12 #32    C4 #12      3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H13 #33    P1 #1       2.950    0.077    0.412   -0.335    0.000  3.449  0.061 
 H13 #33    O1 #4       3.124   -0.029    0.077   -0.106    0.000  3.325  0.035 
 H13 #33    O2 #5       2.756    0.135    0.388   -0.254    0.000  3.368  0.034 
 H13 #33    N2 #7       2.841    0.275    0.565   -0.290    0.000  3.667  0.028 
 H13 #33    C4 #12      3.607   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H13 #33    H11 #31     3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H13 #33    H12 #32     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H14 #34    P1 #1       3.665   -0.054    0.028   -0.081    0.000  3.449  0.061 
 H14 #34    O1 #4       3.626   -0.029    0.011   -0.040    0.000  3.325  0.035 
 H14 #34    N2 #7       2.829    0.292    0.590   -0.298    0.000  3.667  0.028 
 H14 #34    C4 #12      2.867    0.180    0.425   -0.246    0.000  3.599  0.028 
 H14 #34    H7 #27      2.353    0.151    0.347   -0.196    0.000  2.970  0.022 
 H14 #34    H8 #28      2.991   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H14 #34    H11 #31     2.551    0.024    0.140   -0.116    0.000  2.970  0.022 
 H14 #34    H12 #32     3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H15 #35    N1 #6       3.918   -0.024    0.012   -0.036  -11.272  3.667  0.028 
 H15 #35    C1 #9       2.754    0.332    0.649   -0.318    5.508  3.599  0.028 
 H15 #35    C2 #10      3.687   -0.027    0.021   -0.048    0.000  3.599  0.028 
 H15 #35    C10 #18     3.387   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H15 #35    C11 #19     3.813   -0.025    0.023   -0.047   -1.934  3.793  0.025 
 H15 #35    C12 #20     3.258    0.027    0.159   -0.132    1.807  3.793  0.025 
 H15 #35    H2 #22      2.363    0.140    0.330   -0.190    0.000  2.970  0.022 
 H16 #36    N1 #6       2.829    0.293    0.591   -0.298  -15.536  3.667  0.028 
 H16 #36    C1 #9       2.787    0.280    0.574   -0.294    5.445  3.599  0.028 
 H16 #36    C2 #10      3.202    0.000    0.120   -0.120    0.000  3.599  0.028 
 H16 #36    C5 #13      3.443   -0.026    0.049   -0.075    4.135  3.599  0.028 
 H16 #36    C8 #16      3.380   -0.001    0.103   -0.104    1.743  3.793  0.025 
 H16 #36    C12 #20     3.370    0.001    0.107   -0.106    1.748  3.793  0.025 
 H16 #36    H4 #24      2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H16 #36    H9 #29      3.111   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H16 #36    H10 #30     2.803   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H17 #37    N3 #8       3.382   -0.032    0.041   -0.073   -6.749  3.450  0.032 
 H17 #37    C8 #16      3.811   -0.025    0.023   -0.048    2.064  3.793  0.025 
 H17 #37    C9 #17      3.408   -0.005    0.093   -0.099   -1.550  3.793  0.025 
 H17 #37    H16 #36     2.486    0.051    0.188   -0.137    2.210  2.970  0.022 
 H18 #38    C8 #16      3.265    0.025    0.155   -0.130    1.803  3.793  0.025 
 H18 #38    C9 #17      3.832   -0.024    0.022   -0.046   -1.841  3.793  0.025 
 H18 #38    C10 #18     3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H18 #38    H17 #37     2.497    0.046    0.179   -0.133    2.200  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEWPIK

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
      PI PAIR ON SP2-N           5
       PI PAIR ON O OR S          15
 SUBRING  3 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    C2 #3         2    C3 #4         2
 N2 #5        40    C4 #6         2    C5 #7         2    C6 #8         3
 O1 #9         7    O2 #10        7    CL1 #11      12    CL2 #12      12
 C7 #13        1    C8 #14        1    S1 #15       15    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       C=ON   C2 #3       C=C    C3 #4       C=C 
 N2 #5       NC=C   C4 #6       C=C    C5 #7       C=C    C6 #8       C=ON
 O1 #9       O=CN   O2 #10      O=CN   CL1 #11     CL     CL2 #12     CL  
 C7 #13      CR     C8 #14      CR     S1 #15      S      H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.100    C1 #2      0.616    C2 #3      0.154    C3 #4     -0.038
 N2 #5     -0.220    C4 #6     -0.038    C5 #7      0.154    C6 #8      0.616
 O1 #9     -0.570    O2 #10    -0.570    CL1 #11   -0.140    CL2 #12   -0.140
 C7 #13     0.368    C8 #14     0.368    S1 #15    -0.460    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 N2 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 O1 #9      0.000    O2 #10     0.000    CL1 #11    0.000    CL2 #12    0.000
 C7 #13     0.000    C8 #14     0.000    S1 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     59.51936
 
 Bond Stretching          2.98823
 Angle Bending           26.95117
 Out-of-Plane Bending    -3.00157
 Stretch-Bend            -3.41955
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          15.74500
     Total Torsion       15.74500
 Nonbonded
     vdW Repulsion       28.18026
     vdW Attraction     -21.05467
     Net vdW              7.12559
 Electrostatic           13.13049
 
     RMS gradient =  2.56E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.403    1.369    0.034     0.456     5.829
 N1 #1      N2 #5         10   40     0      1.404    1.382    0.022     0.128     3.841
 N1 #1      C6 #8         10    3     0      1.403    1.369    0.034     0.456     5.829
 C1 #2      C2 #3          3    2     1      1.499    1.468    0.031     0.300     4.565
 C1 #2      O1 #9          3    7     0      1.219    1.222   -0.003     0.008    12.950
 C2 #3      C3 #4          2    2     0      1.339    1.333    0.006     0.027     9.505
 C2 #3      CL1 #11        2   12     0      1.686    1.720   -0.034     0.304     3.390
 C3 #4      N2 #5          2   40     0      1.385    1.370    0.015     0.094     6.110
 C3 #4      C7 #13         2    1     0      1.495    1.482    0.013     0.053     4.539
 N2 #5      C4 #6         40    2     0      1.385    1.370    0.015     0.094     6.110
 C4 #6      C5 #7          2    2     0      1.339    1.333    0.006     0.027     9.505
 C4 #6      C8 #14         2    1     0      1.495    1.482    0.013     0.053     4.539
 C5 #7      C6 #8          2    3     1      1.499    1.468    0.031     0.300     4.565
 C5 #7      CL2 #12        2   12     0      1.686    1.720   -0.034     0.304     3.390
 C6 #8      O2 #10         3    7     0      1.219    1.222   -0.003     0.008    12.950
 C7 #13     S1 #15         1   15     0      1.836    1.805    0.031     0.187     2.893
 C7 #13     H1 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #13     H2 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     S1 #15         1   15     0      1.836    1.805    0.031     0.187     2.893
 C8 #14     H3 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     H4 #19         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.9882


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N2     3   10   40    0     107.017    113.680     -6.663      1.238      1.216
 C1   N1 #1      C6     3   10    3    0     124.767    120.274      4.493      0.304      0.709
 N2   N1 #1      C6    40   10    3    0     107.017    113.680     -6.663      1.238      1.216
 N1   C1 #2      C2    10    3    2    1     106.508    111.721     -5.213      0.643      1.042
 N1   C1 #2      O1    10    3    7    0     128.622    127.152      1.470      0.043      0.907
 C2   C1 #2      O1     2    3    7    1     124.792    122.623      2.169      0.095      0.936
 C1   C2 #3      C3     3    2    2    1     106.152    111.297     -5.145      0.328      0.545
 C1   C2 #3      CL1    3    2   12    1     123.843    114.732      9.111      1.699      0.997
 C3   C2 #3      CL1    2    2   12    0     129.624    120.132      9.492      1.717      0.931
 C2   C3 #4      N2     2    2   40    0     110.854    126.830    -15.976      4.807      0.773
 C2   C3 #4      C7     2    2    1    0     129.775    122.141      7.634      0.813      0.672
 N2   C3 #4      C7    40    2    1    0     119.214    118.515      0.699      0.010      0.982
 N1   N2 #5      C3    10   40    2    0     109.238    117.260     -8.022      1.701      1.142
 N1   N2 #5      C4    10   40    2    0     109.238    117.260     -8.022      1.701      1.142
 C3   N2 #5      C4     2   40    2    0     122.697    120.651      2.046      0.090      0.997
 N2   C4 #6      C5    40    2    2    0     110.855    126.830    -15.975      4.807      0.773
 N2   C4 #6      C8    40    2    1    0     119.215    118.515      0.700      0.010      0.982
 C5   C4 #6      C8     2    2    1    0     129.775    122.141      7.634      0.813      0.672
 C4   C5 #7      C6     2    2    3    1     106.151    111.297     -5.146      0.328      0.545
 C4   C5 #7      CL2    2    2   12    0     129.624    120.132      9.492      1.717      0.931
 C6   C5 #7      CL2    3    2   12    1     123.843    114.732      9.111      1.699      0.997
 N1   C6 #8      C5    10    3    2    1     106.508    111.721     -5.213      0.643      1.042
 N1   C6 #8      O2    10    3    7    0     128.622    127.152      1.470      0.043      0.907
 C5   C6 #8      O2     2    3    7    1     124.792    122.623      2.169      0.095      0.936
 C3   C7 #13     S1     2    1   15    0     109.848    109.560      0.288      0.002      1.078
 C3   C7 #13     H1     2    1    5    0     112.020    110.292      1.728      0.041      0.632
 C3   C7 #13     H2     2    1    5    0     110.434    110.292      0.142      0.000      0.632
 S1   C7 #13     H1    15    1    5    0     107.913    109.609     -1.696      0.037      0.576
 S1   C7 #13     H2    15    1    5    0     108.729    109.609     -0.880      0.010      0.576
 H1   C7 #13     H2     5    1    5    0     107.797    108.836     -1.039      0.012      0.516
 C4   C8 #14     S1     2    1   15    0     109.848    109.560      0.288      0.002      1.078
 C4   C8 #14     H3     2    1    5    0     110.434    110.292      0.142      0.000      0.632
 C4   C8 #14     H4     2    1    5    0     112.020    110.292      1.728      0.041      0.632
 S1   C8 #14     H3    15    1    5    0     108.729    109.609     -0.880      0.010      0.576
 S1   C8 #14     H4    15    1    5    0     107.912    109.609     -1.697      0.037      0.576
 H3   C8 #14     H4     5    1    5    0     107.797    108.836     -1.039      0.012      0.516
 C7   S1 #15     C8     1   15    1    0      99.480     97.335      2.145      0.164      1.654

     TOTAL ANGLE STRAIN ENERGY =    26.9512


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N2     3   10   40    0     107.017     -6.663      0.034     -0.171      0.300
 N2   N1 #1      C1    40   10    3    0     107.017     -6.663      0.022     -0.111      0.300
 C1   N1 #1      C6     3   10    3    0     124.767      4.493      0.034     -0.084     -0.219
 C6   N1 #1      C1     3   10    3    0     124.767      4.493      0.034     -0.084     -0.219
 N2   N1 #1      C6    40   10    3    0     107.017     -6.663      0.022     -0.111      0.300
 C6   N1 #1      N2     3   10   40    0     107.017     -6.663      0.034     -0.171      0.300
 N1   C1 #2      C2    10    3    2    1     106.508     -5.213      0.034     -0.268      0.600
 C2   C1 #2      N1     2    3   10    1     106.508     -5.213      0.031     -0.122      0.298
 N1   C1 #2      O1    10    3    7    0     128.622      1.470      0.034      0.044      0.353
 O1   C1 #2      N1     7    3   10    0     128.622      1.470     -0.003     -0.008      0.771
 C2   C1 #2      O1     2    3    7    1     124.792      2.169      0.031      0.036      0.214
 O1   C1 #2      C2     7    3    2    1     124.792      2.169     -0.003     -0.013      0.794
 C1   C2 #3      C3     3    2    2    2     106.152     -5.145      0.031     -0.045      0.112
 C3   C2 #3      C1     2    2    3    2     106.152     -5.145      0.006     -0.013      0.155
 C1   C2 #3      CL1    3    2   12    1     123.843      9.111      0.031      0.214      0.300
 CL1  C2 #3      C1    12    2    3    1     123.843      9.111     -0.034     -0.390      0.500
 C3   C2 #3      CL1    2    2   12    0     129.624      9.492      0.006      0.046      0.300
 CL1  C2 #3      C3    12    2    2    0     129.624      9.492     -0.034     -0.407      0.500
 C2   C3 #4      N2     2    2   40    0     110.854    -15.976      0.006     -0.074      0.289
 N2   C3 #4      C2    40    2    2    0     110.854    -15.976      0.015     -0.232      0.390
 C2   C3 #4      C7     2    2    1    0     129.775      7.634      0.006      0.025      0.207
 C7   C3 #4      C2     1    2    2    0     129.775      7.634      0.013      0.050      0.203
 N2   C3 #4      C7    40    2    1    0     119.214      0.699      0.015      0.008      0.300
 C7   C3 #4      N2     1    2   40    0     119.214      0.699      0.013      0.007      0.300
 N1   N2 #5      C3    10   40    2    0     109.238     -8.022      0.022     -0.133      0.300
 C3   N2 #5      N1     2   40   10    0     109.238     -8.022      0.015     -0.090      0.300
 N1   N2 #5      C4    10   40    2    0     109.238     -8.022      0.022     -0.133      0.300
 C4   N2 #5      N1     2   40   10    0     109.238     -8.022      0.015     -0.090      0.300
 C3   N2 #5      C4     2   40    2    0     122.697      2.046      0.015      0.023      0.300
 C4   N2 #5      C3     2   40    2    0     122.697      2.046      0.015      0.023      0.300
 N2   C4 #6      C5    40    2    2    0     110.855    -15.975      0.015     -0.232      0.390
 C5   C4 #6      N2     2    2   40    0     110.855    -15.975      0.006     -0.074      0.289
 N2   C4 #6      C8    40    2    1    0     119.215      0.700      0.015      0.008      0.300
 C8   C4 #6      N2     1    2   40    0     119.215      0.700      0.013      0.007      0.300
 C5   C4 #6      C8     2    2    1    0     129.775      7.634      0.006      0.025      0.207
 C8   C4 #6      C5     1    2    2    0     129.775      7.634      0.013      0.050      0.203
 C4   C5 #7      C6     2    2    3    2     106.151     -5.146      0.006     -0.013      0.155
 C6   C5 #7      C4     3    2    2    2     106.151     -5.146      0.031     -0.045      0.112
 C4   C5 #7      CL2    2    2   12    0     129.624      9.492      0.006      0.046      0.300
 CL2  C5 #7      C4    12    2    2    0     129.624      9.492     -0.034     -0.407      0.500
 C6   C5 #7      CL2    3    2   12    1     123.843      9.111      0.031      0.214      0.300
 CL2  C5 #7      C6    12    2    3    1     123.843      9.111     -0.034     -0.390      0.500
 N1   C6 #8      C5    10    3    2    1     106.508     -5.213      0.034     -0.268      0.600
 C5   C6 #8      N1     2    3   10    1     106.508     -5.213      0.031     -0.122      0.298
 N1   C6 #8      O2    10    3    7    0     128.622      1.470      0.034      0.044      0.353
 O2   C6 #8      N1     7    3   10    0     128.622      1.470     -0.003     -0.008      0.771
 C5   C6 #8      O2     2    3    7    1     124.792      2.169      0.031      0.036      0.214
 O2   C6 #8      C5     7    3    2    1     124.792      2.169     -0.003     -0.013      0.794
 C3   C7 #13     S1     2    1   15    0     109.848      0.288      0.013      0.003      0.300
 S1   C7 #13     C3    15    1    2    0     109.848      0.288      0.031      0.011      0.500
 C3   C7 #13     H1     2    1    5    0     112.020      1.728      0.013      0.013      0.234
 H1   C7 #13     C3     5    1    2    0     112.020      1.728      0.001      0.000      0.088
 C3   C7 #13     H2     2    1    5    0     110.434      0.142      0.013      0.001      0.234
 H2   C7 #13     C3     5    1    2    0     110.434      0.142      0.002      0.000      0.088
 S1   C7 #13     H1    15    1    5    0     107.913     -1.696      0.031     -0.034      0.255
 H1   C7 #13     S1     5    1   15    0     107.913     -1.696      0.001      0.000      0.018
 S1   C7 #13     H2    15    1    5    0     108.729     -0.880      0.031     -0.017      0.255
 H2   C7 #13     S1     5    1   15    0     108.729     -0.880      0.002      0.000      0.018
 H1   C7 #13     H2     5    1    5    0     107.797     -1.039      0.001      0.000      0.115
 H2   C7 #13     H1     5    1    5    0     107.797     -1.039      0.002     -0.001      0.115
 C4   C8 #14     S1     2    1   15    0     109.848      0.288      0.013      0.003      0.300
 S1   C8 #14     C4    15    1    2    0     109.848      0.288      0.031      0.011      0.500
 C4   C8 #14     H3     2    1    5    0     110.434      0.142      0.013      0.001      0.234
 H3   C8 #14     C4     5    1    2    0     110.434      0.142      0.002      0.000      0.088
 C4   C8 #14     H4     2    1    5    0     112.020      1.728      0.013      0.013      0.234
 H4   C8 #14     C4     5    1    2    0     112.020      1.728      0.001      0.000      0.088
 S1   C8 #14     H3    15    1    5    0     108.729     -0.880      0.031     -0.017      0.255
 H3   C8 #14     S1     5    1   15    0     108.729     -0.880      0.002      0.000      0.018
 S1   C8 #14     H4    15    1    5    0     107.912     -1.697      0.031     -0.034      0.255
 H4   C8 #14     S1     5    1   15    0     107.912     -1.697      0.001      0.000      0.018
 H3   C8 #14     H4     5    1    5    0     107.797     -1.039      0.002     -0.001      0.115
 H4   C8 #14     H3     5    1    5    0     107.797     -1.039      0.001      0.000      0.115
 C7   S1 #15     C8     1   15    1    0      99.480      2.145      0.031      0.021      0.125
 C8   S1 #15     C7     1   15    1    0      99.480      2.145      0.031      0.021      0.125

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.4196


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   N2   C6 #8          3 10 40  3        41.777      -0.765     -0.020
 C1   N1   C6   N2 #5          3 10  3 40       -50.851      -1.134     -0.020
 N2   N1   C6   C1 #2         40 10  3  3        41.777      -0.765     -0.020
 N1   C1   C2   O1 #9         10  3  2  7         2.444       0.015      0.116
 N1   C1   O1   C2 #3         10  3  7  2        -3.000       0.023      0.116
 C2   C1   O1   N1 #1          2  3  7 10         2.854       0.021      0.116
 C1   C2   C3   CL1 #11        3  2  2 12        -5.390       0.013      0.020
 C1   C2   CL1  C3 #4          3  2 12  2         6.237       0.017      0.020
 C3   C2   CL1  C1 #2          2  2 12  3        -6.727       0.020      0.020
 C2   C3   N2   C7 #13         2  2 40  1        -3.578       0.006      0.020
 C2   C3   C7   N2 #5          2  2  1 40         4.351       0.008      0.020
 N2   C3   C7   C2 #3         40  2  1  2        -3.831       0.006      0.020
 N1   N2   C3   C4 #6         10 40  2  2        40.355      -0.179     -0.005
 N1   N2   C4   C3 #4         10 40  2  2       -40.355      -0.179     -0.005
 C3   N2   C4   N1 #1          2 40  2 10        46.592      -0.238     -0.005
 N2   C4   C5   C8 #14        40  2  2  1        -3.578       0.006      0.020
 N2   C4   C8   C5 #7         40  2  1  2         3.831       0.006      0.020
 C5   C4   C8   N2 #5          2  2  1 40        -4.351       0.008      0.020
 C4   C5   C6   CL2 #12        2  2  3 12        -5.390       0.013      0.020
 C4   C5   CL2  C6 #8          2  2 12  3         6.727       0.020      0.020
 C6   C5   CL2  C4 #6          3  2 12  2        -6.236       0.017      0.020
 N1   C6   C5   O2 #10        10  3  2  7        -2.444       0.015      0.116
 N1   C6   O2   C5 #7         10  3  7  2         2.999       0.023      0.116
 C5   C6   O2   N1 #1          2  3  7 10        -2.853       0.021      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -3.0016


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3       10   3   2   2     1       4.766     0.480   0.095   1.583   0.380
 N1   C1 #2      C2 #3      CL1      10   3   2  12     1     178.272     0.002   0.000   2.500   0.000
 N1   N2 #5      C3 #4      C2       10  40   2   2     0       2.805     0.009   0.000   3.700   0.000
 N1   N2 #5      C3 #4      C7       10  40   2   1     0    -173.095     0.053   0.000   3.700   0.000
 N1   N2 #5      C4 #6      C5       10  40   2   2     0      -2.805     0.009   0.000   3.700   0.000
 N1   N2 #5      C4 #6      C8       10  40   2   1     0     173.095     0.053   0.000   3.700   0.000
 N1   C6 #8      C5 #7      C4       10   3   2   2     1      -4.766     0.480   0.095   1.583   0.380
 N1   C6 #8      C5 #7      CL2      10   3   2  12     1    -178.272     0.002   0.000   2.500   0.000
 C1   N1 #1      N2 #5      C3        3  10  40   2     0       0.433     0.000   0.000   0.000   0.000
 C1   N1 #1      N2 #5      C4        3  10  40   2     0    -136.267     0.000   0.000   0.000   0.000
 C1   N1 #1      C6 #8      C5        3  10   3   2     2     128.901     3.634   0.000   6.000   0.000
 C1   N1 #1      C6 #8      O2        3  10   3   7     0     -54.227     0.226   0.776  -0.585  -0.145
 C1   C2 #3      C3 #4      N2        3   2   2  40     0      -4.605     0.077   0.000  12.000   0.000
 C1   C2 #3      C3 #4      C7        3   2   2   1     0     170.738     0.311   0.000  12.000   0.000
 C2   C1 #2      N1 #1      N2        2   3  10  40     2      -3.097     0.018   0.000   6.000   0.000
 C2   C1 #2      N1 #1      C6        2   3  10   3     2    -128.901     3.634   0.000   6.000   0.000
 C2   C3 #4      N2 #5      C4        2   2  40   2     0     132.501     2.011   0.000   3.700   0.000
 C2   C3 #4      C7 #13     S1        2   2   1  15     0    -125.260    -0.638   0.000   0.000  -0.650
 C2   C3 #4      C7 #13     H1        2   2   1   5     0      -5.346    -0.028   0.501  -0.410  -0.535
 C2   C3 #4      C7 #13     H2        2   2   1   5     0     114.821    -0.718   0.501  -0.410  -0.535
 C3   C2 #3      C1 #2      O1        2   2   3   7     1    -178.211     0.002   0.362   1.978   0.000
 C3   N2 #5      N1 #1      C6        2  40  10   3     0     136.267     0.000   0.000   0.000   0.000
 C3   N2 #5      C4 #6      C5        2  40   2   2     0    -132.501     2.011   0.000   3.700   0.000
 C3   N2 #5      C4 #6      C8        2  40   2   1     0      43.399     1.747   0.000   3.700   0.000
 C3   C7 #13     S1 #15     C8        2   1  15   1     0     -50.903     0.022   0.000   0.000   0.400
 N2   N1 #1      C1 #2      O1       40  10   3   7     0    -179.967     0.000   0.000   6.000   0.000
 N2   N1 #1      C6 #8      C5       40  10   3   2     2       3.096     0.018   0.000   6.000   0.000
 N2   N1 #1      C6 #8      O2       40  10   3   7     0     179.968     0.000   0.000   6.000   0.000
 N2   C3 #4      C2 #3      CL1      40   2   2  12     0    -177.599     0.021   0.000  12.000   0.000
 N2   C3 #4      C7 #13     S1       40   2   1  15     0      49.753     0.000   0.000   0.000   0.000
 N2   C3 #4      C7 #13     H1       40   2   1   5     0     169.667     0.000   0.000   0.000   0.000
 N2   C3 #4      C7 #13     H2       40   2   1   5     0     -70.167     0.000   0.000   0.000   0.000
 N2   C4 #6      C5 #7      C6       40   2   2   3     0       4.605     0.077   0.000  12.000   0.000
 N2   C4 #6      C5 #7      CL2      40   2   2  12     0     177.600     0.021   0.000  12.000   0.000
 N2   C4 #6      C8 #14     S1       40   2   1  15     0     -49.753     0.000   0.000   0.000   0.000
 N2   C4 #6      C8 #14     H3       40   2   1   5     0      70.166     0.000   0.000   0.000   0.000
 N2   C4 #6      C8 #14     H4       40   2   1   5     0    -169.667     0.000   0.000   0.000   0.000
 C4   N2 #5      N1 #1      C6        2  40  10   3     0      -0.433     0.000   0.000   0.000   0.000
 C4   N2 #5      C3 #4      C7        2  40   2   1     0     -43.399     1.747   0.000   3.700   0.000
 C4   C5 #7      C6 #8      O2        2   2   3   7     1     178.210     0.002   0.362   1.978   0.000
 C4   C8 #14     S1 #15     C7        2   1  15   1     0      50.903     0.022   0.000   0.000   0.400
 C5   C4 #6      C8 #14     S1        2   2   1  15     0     125.260    -0.638   0.000   0.000  -0.650
 C5   C4 #6      C8 #14     H3        2   2   1   5     0    -114.821    -0.718   0.501  -0.410  -0.535
 C5   C4 #6      C8 #14     H4        2   2   1   5     0       5.345    -0.028   0.501  -0.410  -0.535
 C6   N1 #1      C1 #2      O1        3  10   3   7     0      54.228     0.226   0.776  -0.585  -0.145
 C6   C5 #7      C4 #6      C8        3   2   2   1     0    -170.738     0.311   0.000  12.000   0.000
 O1   C1 #2      C2 #3      CL1       7   3   2  12     1      -4.705     0.017   0.000   2.500   0.000
 O2   C6 #8      C5 #7      CL2       7   3   2  12     1       4.704     0.017   0.000   2.500   0.000
 CL1  C2 #3      C3 #4      C7       12   2   2   1     0      -2.257     0.019   0.000  12.000   0.000
 CL2  C5 #7      C4 #6      C8       12   2   2   1     0       2.257     0.019   0.000  12.000   0.000
 C7   S1 #15     C8 #14     H3        1  15   1   5     0     -70.049     0.593   1.143  -0.231   0.447
 C7   S1 #15     C8 #14     H4        1  15   1   5     0     173.287     0.014   1.143  -0.231   0.447
 C8   S1 #15     C7 #13     H1        1  15   1   5     0    -173.286     0.014   1.143  -0.231   0.447
 C8   S1 #15     C7 #13     H2        1  15   1   5     0      70.049     0.593   1.143  -0.231   0.447

   TOTAL TORSION STRAIN ENERGY =    15.7450


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    20.256     7.126    28.180   -21.055    13.130     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      C1 #2       3.347    0.268    0.764   -0.496   -1.724  4.095  0.067 
 C4 #6      C2 #3       3.421    0.280    0.789   -0.508   -0.423  4.193  0.068 
 C5 #7      C1 #2       3.520    0.072    0.430   -0.359    6.631  4.095  0.067 
 C5 #7      C2 #3       4.078   -0.066    0.097   -0.163    1.918  4.193  0.068 
 C5 #7      C3 #4       3.421    0.280    0.789   -0.508   -0.423  4.193  0.068 
 C6 #8      C2 #3       3.520    0.072    0.430   -0.359    6.631  4.095  0.067 
 C6 #8      C3 #4       3.347    0.268    0.764   -0.496   -1.724  4.095  0.067 
 O1 #9      C3 #4       3.438    0.020    0.304   -0.284    1.555  3.916  0.061 
 O1 #9      N2 #5       3.449   -0.049    0.179   -0.228    8.925  3.717  0.070 
 O1 #9      C4 #6       4.460   -0.041    0.011   -0.052    1.603  3.916  0.061 
 O1 #9      C5 #7       4.399   -0.043    0.013   -0.057   -6.568  3.916  0.061 
 O1 #9      C6 #8       3.121    0.209    0.662   -0.453  -27.563  3.776  0.066 
 O2 #10     C1 #2       3.121    0.209    0.662   -0.453  -27.563  3.776  0.066 
 O2 #10     C2 #3       4.399   -0.043    0.013   -0.057   -6.568  3.916  0.061 
 O2 #10     C3 #4       4.460   -0.041    0.011   -0.052    1.603  3.916  0.061 
 O2 #10     N2 #5       3.449   -0.049    0.179   -0.228    8.925  3.717  0.070 
 O2 #10     C4 #6       3.438    0.020    0.304   -0.284    1.555  3.916  0.061 
 O2 #10     O1 #9       3.319   -0.067    0.146   -0.213   32.027  3.493  0.076 
 CL1 #11    N1 #1       3.948   -0.139    0.162   -0.302    0.872  3.995  0.139 
 CL1 #11    N2 #5       3.895   -0.137    0.193   -0.329    1.944  3.995  0.139 
 CL1 #11    C4 #6       4.999   -0.068    0.012   -0.079    0.352  4.142  0.136 
 CL1 #11    O1 #9       3.160    0.458    1.376   -0.918    6.191  3.845  0.128 
 CL2 #12    N1 #1       3.948   -0.139    0.162   -0.302    0.872  3.995  0.139 
 CL2 #12    C3 #4       4.999   -0.068    0.012   -0.079    0.352  4.142  0.136 
 CL2 #12    N2 #5       3.895   -0.137    0.193   -0.329    1.944  3.995  0.139 
 CL2 #12    O2 #10      3.160    0.458    1.376   -0.918    6.191  3.845  0.128 
 C7 #13     N1 #1       3.679   -0.057    0.153   -0.209   -2.459  3.914  0.070 
 C7 #13     C1 #2       3.744   -0.058    0.138   -0.196   14.879  3.961  0.068 
 C7 #13     C4 #6       3.007    1.273    2.223   -0.950   -1.146  4.075  0.067 
 C7 #13     C5 #7       4.245   -0.063    0.039   -0.102    4.396  4.075  0.067 
 C7 #13     C6 #8       4.581   -0.042    0.010   -0.052   16.253  3.961  0.068 
 C7 #13     CL1 #11     3.375    0.294    1.138   -0.844   -3.749  4.017  0.136 
 C8 #14     N1 #1       3.679   -0.057    0.153   -0.209   -2.459  3.914  0.070 
 C8 #14     C1 #2       4.581   -0.042    0.010   -0.052   16.253  3.961  0.068 
 C8 #14     C2 #3       4.245   -0.063    0.039   -0.102    4.396  4.075  0.067 
 C8 #14     C3 #4       3.007    1.273    2.223   -0.950   -1.146  4.075  0.067 
 C8 #14     C6 #8       3.744   -0.058    0.138   -0.196   14.879  3.961  0.068 
 C8 #14     CL2 #12     3.375    0.294    1.138   -0.844   -3.749  4.017  0.136 
 S1 #15     N1 #1       4.329   -0.123    0.078   -0.201    3.488  4.162  0.130 
 S1 #15     C1 #2       4.716   -0.092    0.028   -0.121  -19.731  4.198  0.129 
 S1 #15     C2 #3       3.866   -0.040    0.484   -0.524   -4.517  4.286  0.134 
 S1 #15     N2 #5       3.091    2.304    4.090   -1.785    8.025  4.162  0.130 
 S1 #15     C5 #7       3.866   -0.040    0.484   -0.524   -4.517  4.286  0.134 
 S1 #15     C6 #8       4.716   -0.092    0.028   -0.121  -19.731  4.198  0.129 
 S1 #15     CL1 #11     4.775   -0.187    0.056   -0.244    4.432  4.240  0.266 
 S1 #15     CL2 #12     4.775   -0.187    0.056   -0.244    4.432  4.240  0.266 
 H1 #16     C2 #3       2.764    0.551    0.932   -0.381    0.000  3.793  0.025 
 H1 #16     N2 #5       3.400   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H1 #16     C4 #6       3.995   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H1 #16     CL1 #11     2.974    0.305    0.749   -0.444    0.000  3.713  0.053 
 H1 #16     C8 #14      3.772   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H2 #17     C2 #3       3.236    0.034    0.172   -0.138    0.000  3.793  0.025 
 H2 #17     N2 #5       2.862    0.165    0.411   -0.247    0.000  3.563  0.030 
 H2 #17     C4 #6       3.403   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H2 #17     CL1 #11     4.046   -0.043    0.017   -0.060    0.000  3.713  0.053 
 H2 #17     C8 #14      3.045    0.050    0.217   -0.167    0.000  3.599  0.028 
 H3 #18     C3 #4       3.403   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H3 #18     N2 #5       2.862    0.165    0.411   -0.247    0.000  3.563  0.030 
 H3 #18     C5 #7       3.236    0.034    0.172   -0.138    0.000  3.793  0.025 
 H3 #18     CL2 #12     4.046   -0.043    0.017   -0.060    0.000  3.713  0.053 
 H3 #18     C7 #13      3.045    0.050    0.217   -0.167    0.000  3.599  0.028 
 H3 #18     H2 #17      2.881   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H4 #19     C3 #4       3.995   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H4 #19     N2 #5       3.400   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H4 #19     C5 #7       2.764    0.551    0.932   -0.381    0.000  3.793  0.025 
 H4 #19     CL2 #12     2.974    0.305    0.749   -0.444    0.000  3.713  0.053 
 H4 #19     C7 #13      3.772   -0.026    0.015   -0.041    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEXREJ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    O1 #3        32    O2 #4        32
 O3 #5        32    O4 #6        32    N1 #7        40    N2 #8        43
 C1 #9        37    C2 #10       37    C3 #11       37    C4 #12       37
 C5 #13       37    C6 #14       37    C7 #15        1    C8 #16        1
 C9 #17        1    C10 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 H15 #33       5    H16 #34       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   S2 #2       SO2N   O1 #3       O2S    O2 #4       O2S 
 O3 #5       O2S    O4 #6       O2S    N1 #7       NC=C   N2 #8       NSO2
 C1 #9       CB     C2 #10      CB     C3 #11      CB     C4 #12      CB  
 C5 #13      CB     C6 #14      CB     C7 #15      CR     C8 #16      CR  
 C9 #17      CR     C10 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 H15 #33     HC     H16 #34     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    S2 #2      1.333    O1 #3     -0.650    O2 #4     -0.650
 O3 #5     -0.650    O4 #6     -0.650    N1 #7     -0.838    N2 #8     -0.475
 C1 #9      0.100    C2 #10    -0.150    C3 #11    -0.150    C4 #12     0.199
 C5 #13    -0.150    C6 #14    -0.150    C7 #15     0.369    C8 #16     0.369
 C9 #17     0.105    C10 #18    0.105    H1 #19     0.150    H2 #20     0.150
 H3 #21     0.150    H4 #22     0.150    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    N1 #7      0.000    N2 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -92.70123
 
 Bond Stretching          2.62469
 Angle Bending           10.65876
 Out-of-Plane Bending    -0.16683
 Stretch-Bend            -0.64573
 Bond Torsion
     Rotatable Bonds     22.19440
     Ring Bonds           0.15070
     Total Torsion       22.34510
 Nonbonded
     vdW Repulsion       74.91422
     vdW Attraction     -42.43911
     Net vdW             32.47511
 Electrostatic         -159.99234
 
     RMS gradient =  1.46E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      O2 #4         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      N2 #8         18   43     0      1.676    1.710   -0.034     0.285     3.301
 S1 #1      C9 #17        18    1     0      1.785    1.772    0.013     0.036     3.258
 S2 #2      O3 #5         18   32     0      1.449    1.450   -0.001     0.002    10.748
 S2 #2      O4 #6         18   32     0      1.452    1.450    0.002     0.004    10.748
 S2 #2      N2 #8         18   43     0      1.675    1.710   -0.035     0.321     3.301
 S2 #2      C10 #18       18    1     0      1.783    1.772    0.011     0.027     3.258
 N1 #7      C1 #9         40   37     0      1.400    1.398    0.002     0.001     6.168
 N1 #7      C7 #15        40    1     0      1.464    1.446    0.018     0.106     4.922
 N1 #7      C8 #16        40    1     0      1.462    1.446    0.016     0.091     4.922
 N2 #8      C4 #12        43   37     0      1.437    1.428    0.009     0.028     4.764
 C1 #9      C2 #10        37   37     0      1.406    1.374    0.032     0.379     5.573
 C1 #9      C6 #14        37   37     0      1.406    1.374    0.032     0.393     5.573
 C2 #10     C3 #11        37   37     0      1.403    1.374    0.029     0.316     5.573
 C2 #10     H1 #19        37    5     0      1.086    1.084    0.002     0.002     5.306
 C3 #11     C4 #12        37   37     0      1.392    1.374    0.018     0.122     5.573
 C3 #11     H2 #20        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #12     C5 #13        37   37     0      1.394    1.374    0.020     0.153     5.573
 C5 #13     C6 #14        37   37     0      1.403    1.374    0.029     0.313     5.573
 C5 #13     H3 #21        37    5     0      1.087    1.084    0.003     0.005     5.306
 C6 #14     H4 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 C7 #15     H5 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #15     H6 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #15     H7 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #16     H8 #26         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #16     H9 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #16     H10 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #17     H11 #29        1    5     0      1.088    1.093   -0.005     0.008     4.766
 C9 #17     H12 #30        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C9 #17     H13 #31        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #18    H14 #32        1    5     0      1.088    1.093   -0.005     0.009     4.766
 C10 #18    H15 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #18    H16 #34        1    5     0      1.092    1.093   -0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.6247


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     118.602    120.924     -2.322      0.188      1.569
 O1   S1 #1      N2    32   18   43    0     109.039    108.548      0.491      0.008      1.569
 O1   S1 #1      C9    32   18    1    0     107.601    107.066      0.535      0.009      1.446
 O2   S1 #1      N2    32   18   43    0     109.234    108.548      0.686      0.016      1.569
 O2   S1 #1      C9    32   18    1    0     107.345    107.066      0.279      0.002      1.446
 N2   S1 #1      C9    43   18    1    0     104.026     98.014      6.012      1.100      1.449
 O3   S2 #2      O4    32   18   32    0     119.300    120.924     -1.624      0.092      1.569
 O3   S2 #2      N2    32   18   43    0     109.120    108.548      0.572      0.011      1.569
 O3   S2 #2      C10   32   18    1    0     109.149    107.066      2.083      0.136      1.446
 O4   S2 #2      N2    32   18   43    0     109.046    108.548      0.498      0.009      1.569
 O4   S2 #2      C10   32   18    1    0     105.655    107.066     -1.411      0.064      1.446
 N2   S2 #2      C10   43   18    1    0     103.376     98.014      5.362      0.879      1.449
 C1   N1 #7      C7    37   40    1    0     118.401    107.349     11.052      2.063      0.835
 C1   N1 #7      C8    37   40    1    0     119.282    107.349     11.933      2.390      0.835
 C7   N1 #7      C8     1   40    1    0     115.312    113.703      1.609      0.060      1.064
 S1   N2 #8      S2    18   43   18    0     120.182    120.463     -0.281      0.002      1.144
 S1   N2 #8      C4    18   43   37    0     116.665    112.132      4.533      0.517      1.185
 S2   N2 #8      C4    18   43   37    0     117.050    112.132      4.918      0.607      1.185
 N1   C1 #9      C2    40   37   37    0     122.400    121.633      0.767      0.013      1.045
 N1   C1 #9      C6    40   37   37    0     121.800    121.633      0.167      0.001      1.045
 C2   C1 #9      C6    37   37   37    0     115.757    119.977     -4.220      0.269      0.669
 C1   C2 #10     C3    37   37   37    0     122.351    119.977      2.374      0.081      0.669
 C1   C2 #10     H1    37   37    5    0     121.074    120.571      0.503      0.003      0.563
 C3   C2 #10     H1    37   37    5    0     116.575    120.571     -3.996      0.203      0.563
 C2   C3 #11     C4    37   37   37    0     120.490    119.977      0.513      0.004      0.669
 C2   C3 #11     H2    37   37    5    0     118.883    120.571     -1.688      0.036      0.563
 C4   C3 #11     H2    37   37    5    0     120.624    120.571      0.053      0.000      0.563
 N2   C4 #12     C3    43   37   37    0     119.470    117.860      1.610      0.057      1.013
 N2   C4 #12     C5    43   37   37    0     121.751    117.860      3.891      0.327      1.013
 C3   C4 #12     C5    37   37   37    0     118.579    119.977     -1.398      0.029      0.669
 C4   C5 #13     C6    37   37   37    0     120.356    119.977      0.379      0.002      0.669
 C4   C5 #13     H3    37   37    5    0     121.235    120.571      0.664      0.005      0.563
 C6   C5 #13     H3    37   37    5    0     118.407    120.571     -2.164      0.059      0.563
 C1   C6 #14     C5    37   37   37    0     122.422    119.977      2.445      0.086      0.669
 C1   C6 #14     H4    37   37    5    0     120.808    120.571      0.237      0.001      0.563
 C5   C6 #14     H4    37   37    5    0     116.767    120.571     -3.804      0.183      0.563
 N1   C7 #15     H5    40    1    5    0     111.108    109.870      1.238      0.024      0.719
 N1   C7 #15     H6    40    1    5    0     111.209    109.870      1.339      0.028      0.719
 N1   C7 #15     H7    40    1    5    0     111.324    109.870      1.454      0.033      0.719
 H5   C7 #15     H6     5    1    5    0     109.668    108.836      0.832      0.008      0.516
 H5   C7 #15     H7     5    1    5    0     107.446    108.836     -1.390      0.022      0.516
 H6   C7 #15     H7     5    1    5    0     105.889    108.836     -2.947      0.100      0.516
 N1   C8 #16     H8    40    1    5    0     111.073    109.870      1.203      0.023      0.719
 N1   C8 #16     H9    40    1    5    0     111.275    109.870      1.405      0.031      0.719
 N1   C8 #16     H10   40    1    5    0     111.084    109.870      1.214      0.023      0.719
 H8   C8 #16     H9     5    1    5    0     109.718    108.836      0.882      0.009      0.516
 H8   C8 #16     H10    5    1    5    0     107.693    108.836     -1.143      0.015      0.516
 H9   C8 #16     H10    5    1    5    0     105.804    108.836     -3.032      0.106      0.516
 S1   C9 #17     H11   18    1    5    0     110.383    106.855      3.528      0.176      0.663
 S1   C9 #17     H12   18    1    5    0     109.512    106.855      2.657      0.101      0.663
 S1   C9 #17     H13   18    1    5    0     107.315    106.855      0.460      0.003      0.663
 H11  C9 #17     H12    5    1    5    0     111.411    108.836      2.575      0.074      0.516
 H11  C9 #17     H13    5    1    5    0     109.064    108.836      0.228      0.001      0.516
 H12  C9 #17     H13    5    1    5    0     109.056    108.836      0.220      0.001      0.516
 S2   C10 #18    H14   18    1    5    0     110.741    106.855      3.886      0.214      0.663
 S2   C10 #18    H15   18    1    5    0     107.439    106.855      0.584      0.005      0.663
 S2   C10 #18    H16   18    1    5    0     108.953    106.855      2.098      0.063      0.663
 H14  C10 #18    H15    5    1    5    0     108.692    108.836     -0.144      0.000      0.516
 H14  C10 #18    H16    5    1    5    0     111.647    108.836      2.811      0.088      0.516
 H15  C10 #18    H16    5    1    5    0     109.268    108.836      0.432      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.6588


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     118.602     -2.322     -0.001      0.003      0.404
 O2   S1 #1      O1    32   18   32    0     118.602     -2.322      0.001     -0.002      0.404
 O1   S1 #1      N2    32   18   43    0     109.039      0.491     -0.001     -0.001      0.384
 N2   S1 #1      O1    43   18   32    0     109.039      0.491     -0.034     -0.012      0.281
 O1   S1 #1      C9    32   18    1    0     107.601      0.535     -0.001     -0.001      0.390
 C9   S1 #1      O1     1   18   32    0     107.601      0.535      0.013     -0.002     -0.091
 O2   S1 #1      N2    32   18   43    0     109.234      0.686      0.001      0.001      0.384
 N2   S1 #1      O2    43   18   32    0     109.234      0.686     -0.034     -0.016      0.281
 O2   S1 #1      C9    32   18    1    0     107.345      0.279      0.001      0.000      0.390
 C9   S1 #1      O2     1   18   32    0     107.345      0.279      0.013     -0.001     -0.091
 N2   S1 #1      C9    43   18    1    0     104.026      6.012     -0.034     -0.307      0.607
 C9   S1 #1      N2     1   18   43    0     104.026      6.012      0.013     -0.002     -0.008
 O3   S2 #2      O4    32   18   32    0     119.300     -1.624     -0.001      0.002      0.404
 O4   S2 #2      O3    32   18   32    0     119.300     -1.624      0.002     -0.004      0.404
 O3   S2 #2      N2    32   18   43    0     109.120      0.572     -0.001     -0.001      0.384
 N2   S2 #2      O3    43   18   32    0     109.120      0.572     -0.035     -0.014      0.281
 O3   S2 #2      C10   32   18    1    0     109.149      2.083     -0.001     -0.003      0.390
 C10  S2 #2      O3     1   18   32    0     109.149      2.083      0.011     -0.005     -0.091
 O4   S2 #2      N2    32   18   43    0     109.046      0.498      0.002      0.001      0.384
 N2   S2 #2      O4    43   18   32    0     109.046      0.498     -0.035     -0.012      0.281
 O4   S2 #2      C10   32   18    1    0     105.655     -1.411      0.002     -0.003      0.390
 C10  S2 #2      O4     1   18   32    0     105.655     -1.411      0.011      0.003     -0.091
 N2   S2 #2      C10   43   18    1    0     103.376      5.362     -0.035     -0.290      0.607
 C10  S2 #2      N2     1   18   43    0     103.376      5.362      0.011     -0.001     -0.008
 C1   N1 #7      C7    37   40    1    0     118.401     11.052      0.002      0.026      0.590
 C7   N1 #7      C1     1   40   37    0     118.401     11.052      0.018      0.075      0.153
 C1   N1 #7      C8    37   40    1    0     119.282     11.933      0.002      0.028      0.590
 C8   N1 #7      C1     1   40   37    0     119.282     11.933      0.016      0.075      0.153
 C7   N1 #7      C8     1   40    1    0     115.312      1.609      0.018      0.021      0.300
 C8   N1 #7      C7     1   40    1    0     115.312      1.609      0.016      0.020      0.300
 S1   N2 #8      S2    18   43   18    0     120.182     -0.281     -0.034      0.012      0.500
 S2   N2 #8      S1    18   43   18    0     120.182     -0.281     -0.035      0.013      0.500
 S1   N2 #8      C4    18   43   37    0     116.665      4.533     -0.034     -0.191      0.500
 C4   N2 #8      S1    37   43   18    0     116.665      4.533      0.009      0.031      0.300
 S2   N2 #8      C4    18   43   37    0     117.050      4.918     -0.035     -0.219      0.500
 C4   N2 #8      S2    37   43   18    0     117.050      4.918      0.009      0.034      0.300
 N1   C1 #9      C2    40   37   37    0     122.400      0.767      0.002      0.003      0.901
 C2   C1 #9      N1    37   37   40    0     122.400      0.767      0.032      0.026      0.429
 N1   C1 #9      C6    40   37   37    0     121.800      0.167      0.002      0.001      0.901
 C6   C1 #9      N1    37   37   40    0     121.800      0.167      0.032      0.006      0.429
 C2   C1 #9      C6    37   37   37    0     115.757     -4.220      0.032      0.138     -0.411
 C6   C1 #9      C2    37   37   37    0     115.757     -4.220      0.032      0.141     -0.411
 C1   C2 #10     C3    37   37   37    0     122.351      2.374      0.032     -0.078     -0.411
 C3   C2 #10     C1    37   37   37    0     122.351      2.374      0.029     -0.071     -0.411
 C1   C2 #10     H1    37   37    5    0     121.074      0.503      0.032      0.010      0.250
 H1   C2 #10     C1     5   37   37    0     121.074      0.503      0.002      0.001      0.279
 C3   C2 #10     H1    37   37    5    0     116.575     -3.996      0.029     -0.072      0.250
 H1   C2 #10     C3     5   37   37    0     116.575     -3.996      0.002     -0.006      0.279
 C2   C3 #11     C4    37   37   37    0     120.490      0.513      0.029     -0.015     -0.411
 C4   C3 #11     C2    37   37   37    0     120.490      0.513      0.018     -0.009     -0.411
 C2   C3 #11     H2    37   37    5    0     118.883     -1.688      0.029     -0.031      0.250
 H2   C3 #11     C2     5   37   37    0     118.883     -1.688      0.004     -0.004      0.279
 C4   C3 #11     H2    37   37    5    0     120.624      0.053      0.018      0.001      0.250
 H2   C3 #11     C4     5   37   37    0     120.624      0.053      0.004      0.000      0.279
 N2   C4 #12     C3    43   37   37    0     119.470      1.610      0.009      0.011      0.300
 C3   C4 #12     N2    37   37   43    0     119.470      1.610      0.018      0.022      0.300
 N2   C4 #12     C5    43   37   37    0     121.751      3.891      0.009      0.027      0.300
 C5   C4 #12     N2    37   37   43    0     121.751      3.891      0.020      0.058      0.300
 C3   C4 #12     C5    37   37   37    0     118.579     -1.398      0.018      0.026     -0.411
 C5   C4 #12     C3    37   37   37    0     118.579     -1.398      0.020      0.029     -0.411
 C4   C5 #13     C6    37   37   37    0     120.356      0.379      0.020     -0.008     -0.411
 C6   C5 #13     C4    37   37   37    0     120.356      0.379      0.029     -0.011     -0.411
 C4   C5 #13     H3    37   37    5    0     121.235      0.664      0.020      0.008      0.250
 H3   C5 #13     C4     5   37   37    0     121.235      0.664      0.003      0.002      0.279
 C6   C5 #13     H3    37   37    5    0     118.407     -2.164      0.029     -0.039      0.250
 H3   C5 #13     C6     5   37   37    0     118.407     -2.164      0.003     -0.005      0.279
 C1   C6 #14     C5    37   37   37    0     122.422      2.445      0.032     -0.082     -0.411
 C5   C6 #14     C1    37   37   37    0     122.422      2.445      0.029     -0.073     -0.411
 C1   C6 #14     H4    37   37    5    0     120.808      0.237      0.032      0.005      0.250
 H4   C6 #14     C1     5   37   37    0     120.808      0.237      0.002      0.000      0.279
 C5   C6 #14     H4    37   37    5    0     116.767     -3.804      0.029     -0.069      0.250
 H4   C6 #14     C5     5   37   37    0     116.767     -3.804      0.002     -0.006      0.279
 N1   C7 #15     H5    40    1    5    0     111.108      1.238      0.018      0.018      0.335
 H5   C7 #15     N1     5    1   40    0     111.108      1.238      0.003      0.000      0.023
 N1   C7 #15     H6    40    1    5    0     111.209      1.339      0.018      0.020      0.335
 H6   C7 #15     N1     5    1   40    0     111.209      1.339      0.002      0.000      0.023
 N1   C7 #15     H7    40    1    5    0     111.324      1.454      0.018      0.021      0.335
 H7   C7 #15     N1     5    1   40    0     111.324      1.454      0.003      0.000      0.023
 H5   C7 #15     H6     5    1    5    0     109.668      0.832      0.003      0.001      0.115
 H6   C7 #15     H5     5    1    5    0     109.668      0.832      0.002      0.000      0.115
 H5   C7 #15     H7     5    1    5    0     107.446     -1.390      0.003     -0.001      0.115
 H7   C7 #15     H5     5    1    5    0     107.446     -1.390      0.003     -0.001      0.115
 H6   C7 #15     H7     5    1    5    0     105.889     -2.947      0.002     -0.002      0.115
 H7   C7 #15     H6     5    1    5    0     105.889     -2.947      0.003     -0.002      0.115
 N1   C8 #16     H8    40    1    5    0     111.073      1.203      0.016      0.016      0.335
 H8   C8 #16     N1     5    1   40    0     111.073      1.203      0.003      0.000      0.023
 N1   C8 #16     H9    40    1    5    0     111.275      1.405      0.016      0.019      0.335
 H9   C8 #16     N1     5    1   40    0     111.275      1.405      0.002      0.000      0.023
 N1   C8 #16     H10   40    1    5    0     111.084      1.214      0.016      0.017      0.335
 H10  C8 #16     N1     5    1   40    0     111.084      1.214      0.003      0.000      0.023
 H8   C8 #16     H9     5    1    5    0     109.718      0.882      0.003      0.001      0.115
 H9   C8 #16     H8     5    1    5    0     109.718      0.882      0.002      0.001      0.115
 H8   C8 #16     H10    5    1    5    0     107.693     -1.143      0.003     -0.001      0.115
 H10  C8 #16     H8     5    1    5    0     107.693     -1.143      0.003     -0.001      0.115
 H9   C8 #16     H10    5    1    5    0     105.804     -3.032      0.002     -0.002      0.115
 H10  C8 #16     H9     5    1    5    0     105.804     -3.032      0.003     -0.003      0.115
 S1   C9 #17     H11   18    1    5    0     110.383      3.528      0.013      0.024      0.218
 H11  C9 #17     S1     5    1   18    0     110.383      3.528     -0.005     -0.005      0.121
 S1   C9 #17     H12   18    1    5    0     109.512      2.657      0.013      0.018      0.218
 H12  C9 #17     S1     5    1   18    0     109.512      2.657     -0.002     -0.002      0.121
 S1   C9 #17     H13   18    1    5    0     107.315      0.460      0.013      0.003      0.218
 H13  C9 #17     S1     5    1   18    0     107.315      0.460      0.000      0.000      0.121
 H11  C9 #17     H12    5    1    5    0     111.411      2.575     -0.005     -0.003      0.115
 H12  C9 #17     H11    5    1    5    0     111.411      2.575     -0.002     -0.002      0.115
 H11  C9 #17     H13    5    1    5    0     109.064      0.228     -0.005      0.000      0.115
 H13  C9 #17     H11    5    1    5    0     109.064      0.228      0.000      0.000      0.115
 H12  C9 #17     H13    5    1    5    0     109.056      0.220     -0.002      0.000      0.115
 H13  C9 #17     H12    5    1    5    0     109.056      0.220      0.000      0.000      0.115
 S2   C10 #18    H14   18    1    5    0     110.741      3.886      0.011      0.023      0.218
 H14  C10 #18    S2     5    1   18    0     110.741      3.886     -0.005     -0.006      0.121
 S2   C10 #18    H15   18    1    5    0     107.439      0.584      0.011      0.003      0.218
 H15  C10 #18    S2     5    1   18    0     107.439      0.584      0.000      0.000      0.121
 S2   C10 #18    H16   18    1    5    0     108.953      2.098      0.011      0.012      0.218
 H16  C10 #18    S2     5    1   18    0     108.953      2.098     -0.001     -0.001      0.121
 H14  C10 #18    H15    5    1    5    0     108.692     -0.144     -0.005      0.000      0.115
 H15  C10 #18    H14    5    1    5    0     108.692     -0.144      0.000      0.000      0.115
 H14  C10 #18    H16    5    1    5    0     111.647      2.811     -0.005     -0.004      0.115
 H16  C10 #18    H14    5    1    5    0     111.647      2.811     -0.001     -0.001      0.115
 H15  C10 #18    H16    5    1    5    0     109.268      0.432      0.000      0.000      0.115
 H16  C10 #18    H15    5    1    5    0     109.268      0.432     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6457


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C7   C8 #16        37 40  1  1        26.384      -0.076     -0.005
 C1   N1   C8   C7 #15        37 40  1  1       -26.626      -0.078     -0.005
 C7   N1   C8   C1 #9          1 40  1 37        25.621      -0.072     -0.005
 S1   N2   S2   C4 #12        18 43 18 37       -25.037       0.000      0.000
 S1   N2   C4   S2 #2         18 43 37 18        24.165       0.000      0.000
 S2   N2   C4   S1 #1         18 43 37 18       -24.253       0.000      0.000
 N1   C1   C2   C6 #14        40 37 37 37        -2.115       0.005      0.046
 N1   C1   C6   C2 #10        40 37 37 37         2.101       0.004      0.046
 C2   C1   C6   N1 #7         37 37 37 40        -1.982       0.004      0.046
 C1   C2   C3   H1 #19        37 37 37  5         0.082       0.000      0.015
 C1   C2   H1   C3 #11        37 37  5 37        -0.080       0.000      0.015
 C3   C2   H1   C1 #9         37 37  5 37         0.077       0.000      0.015
 C2   C3   C4   H2 #20        37 37 37  5         0.523       0.000      0.015
 C2   C3   H2   C4 #12        37 37  5 37        -0.514       0.000      0.015
 C4   C3   H2   C2 #10        37 37  5 37         0.523       0.000      0.015
 N2   C4   C3   C5 #13        43 37 37 37         4.422       0.015      0.035
 N2   C4   C5   C3 #11        43 37 37 37        -4.528       0.016      0.035
 C3   C4   C5   N2 #8         37 37 37 43         4.384       0.015      0.035
 C4   C5   C6   H3 #21        37 37 37  5        -0.400       0.000      0.015
 C4   C5   H3   C6 #14        37 37  5 37         0.404       0.000      0.015
 C6   C5   H3   C4 #12        37 37  5 37        -0.393       0.000      0.015
 C1   C6   C5   H4 #22        37 37 37  5        -0.577       0.000      0.015
 C1   C6   H4   C5 #13        37 37  5 37         0.567       0.000      0.015
 C5   C6   H4   C1 #9         37 37  5 37        -0.545       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1668


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N2 #8      S2 #2      O3       18  43  18  32     0      44.936     0.052   0.000   0.000   0.350
 S1   N2 #8      S2 #2      O4       18  43  18  32     0     176.820     0.002   0.000   0.000   0.350
 S1   N2 #8      S2 #2      C10      18  43  18   1     0     -71.123     0.029   0.000   0.000   0.350
 S1   N2 #8      C4 #12     C3       18  43  37  37     0      76.382     2.739   0.372   2.284   2.034
 S1   N2 #8      C4 #12     C5       18  43  37  37     0     -98.416     3.845   0.372   2.284   2.034
 S2   N2 #8      S1 #1      O1       18  43  18  32     0      34.764     0.132   0.000   0.000   0.350
 S2   N2 #8      S1 #1      O2       18  43  18  32     0     165.818     0.046   0.000   0.000   0.350
 S2   N2 #8      S1 #1      C9       18  43  18   1     0     -79.813     0.086   0.000   0.000   0.350
 S2   N2 #8      C4 #12     C3       18  43  37  37     0    -130.983     3.236   0.372   2.284   2.034
 S2   N2 #8      C4 #12     C5       18  43  37  37     0      54.219     1.844   0.372   2.284   2.034
 O1   S1 #1      N2 #8      C4       32  18  43  37     0    -173.502     0.058   0.812   1.513   1.266
 O1   S1 #1      C9 #17     H11      32  18   1   5     0     -54.013     0.392   0.000   0.585   0.388
 O1   S1 #1      C9 #17     H12      32  18   1   5     0    -177.026     0.004   0.000   0.585   0.388
 O1   S1 #1      C9 #17     H13      32  18   1   5     0      64.725     0.484   0.000   0.585   0.388
 O2   S1 #1      N2 #8      C4       32  18  43  37     0     -42.449     1.644   0.812   1.513   1.266
 O2   S1 #1      C9 #17     H11      32  18   1   5     0     177.287     0.003   0.000   0.585   0.388
 O2   S1 #1      C9 #17     H12      32  18   1   5     0      54.274     0.394   0.000   0.585   0.388
 O2   S1 #1      C9 #17     H13      32  18   1   5     0     -63.975     0.477   0.000   0.585   0.388
 O3   S2 #2      N2 #8      C4       32  18  43  37     0    -106.692     2.796   0.812   1.513   1.266
 O3   S2 #2      C10 #18    H14      32  18   1   5     0     -40.057     0.339   0.000   0.585   0.388
 O3   S2 #2      C10 #18    H15      32  18   1   5     0      78.508     0.646   0.000   0.585   0.388
 O3   S2 #2      C10 #18    H16      32  18   1   5     0    -163.225     0.119   0.000   0.585   0.388
 O4   S2 #2      N2 #8      C4       32  18  43  37     0      25.191     1.838   0.812   1.513   1.266
 O4   S2 #2      C10 #18    H14      32  18   1   5     0    -169.501     0.048   0.000   0.585   0.388
 O4   S2 #2      C10 #18    H15      32  18   1   5     0     -50.936     0.374   0.000   0.585   0.388
 O4   S2 #2      C10 #18    H16      32  18   1   5     0      67.331     0.512   0.000   0.585   0.388
 N1   C1 #9      C2 #10     C3       40  37  37  37     0     179.275     0.001   0.000   7.000   0.000
 N1   C1 #9      C2 #10     H1       40  37  37   5     0      -0.630     0.001   0.000   7.000   0.000
 N1   C1 #9      C6 #14     C5       40  37  37  37     0    -179.007     0.002   0.000   7.000   0.000
 N1   C1 #9      C6 #14     H4       40  37  37   5     0       0.322     0.000   0.000   7.000   0.000
 N2   S1 #1      C9 #17     H11      43  18   1   5     0      61.581    -0.318   0.000  -0.412   0.121
 N2   S1 #1      C9 #17     H12      43  18   1   5     0     -61.432    -0.318   0.000  -0.412   0.121
 N2   S1 #1      C9 #17     H13      43  18   1   5     0    -179.680     0.000   0.000  -0.412   0.121
 N2   S2 #2      C10 #18    H14      43  18   1   5     0      75.981    -0.368   0.000  -0.412   0.121
 N2   S2 #2      C10 #18    H15      43  18   1   5     0    -165.455    -0.009   0.000  -0.412   0.121
 N2   S2 #2      C10 #18    H16      43  18   1   5     0     -47.188    -0.209   0.000  -0.412   0.121
 N2   C4 #12     C3 #11     C2       43  37  37  37     0    -176.685     0.023   0.000   7.000   0.000
 N2   C4 #12     C3 #11     H2       43  37  37   5     0       2.708     0.016   0.000   7.000   0.000
 N2   C4 #12     C5 #13     C6       43  37  37  37     0     176.839     0.021   0.000   7.000   0.000
 N2   C4 #12     C5 #13     H3       43  37  37   5     0      -3.629     0.028   0.000   7.000   0.000
 C1   N1 #7      C7 #15     H5       37  40   1   5     0     -55.967     0.004   0.000   0.000   0.329
 C1   N1 #7      C7 #15     H6       37  40   1   5     0      66.497     0.009   0.000   0.000   0.329
 C1   N1 #7      C7 #15     H7       37  40   1   5     0    -175.681     0.004   0.000   0.000   0.329
 C1   N1 #7      C8 #16     H8       37  40   1   5     0      63.251     0.002   0.000   0.000   0.329
 C1   N1 #7      C8 #16     H9       37  40   1   5     0     -59.300     0.000   0.000   0.000   0.329
 C1   N1 #7      C8 #16     H10      37  40   1   5     0    -176.905     0.002   0.000   0.000   0.329
 C1   C2 #10     C3 #11     C4       37  37  37  37     0      -0.124     0.000   0.000   7.000   0.000
 C1   C2 #10     C3 #11     H2       37  37  37   5     0    -179.527     0.000   0.000   7.000   0.000
 C1   C6 #14     C5 #13     C4       37  37  37  37     0      -0.447     0.000   0.000   7.000   0.000
 C1   C6 #14     C5 #13     H3       37  37  37   5     0    -179.992     0.000   0.000   7.000   0.000
 C2   C1 #9      N1 #7      C7       37  37  40   1     0     158.854     0.667   0.000   4.336   0.370
 C2   C1 #9      N1 #7      C8       37  37  40   1     0       9.484     0.465   0.000   4.336   0.370
 C2   C1 #9      C6 #14     C5       37  37  37  37     0      -1.340     0.004   0.000   7.000   0.000
 C2   C1 #9      C6 #14     H4       37  37  37   5     0     177.989     0.009   0.000   7.000   0.000
 C2   C3 #11     C4 #12     C5       37  37  37  37     0      -1.722     0.006   0.000   7.000   0.000
 C3   C2 #10     C1 #9      C6       37  37  37  37     0       1.623     0.006   0.000   7.000   0.000
 C3   C4 #12     C5 #13     C6       37  37  37  37     0       1.996     0.008   0.000   7.000   0.000
 C3   C4 #12     C5 #13     H3       37  37  37   5     0    -178.472     0.005   0.000   7.000   0.000
 C4   N2 #8      S1 #1      C9       37  43  18   1     0      71.921    -0.636   0.823  -1.220  -0.770
 C4   N2 #8      S2 #2      C10      37  43  18   1     0     137.249    -1.076   0.823  -1.220  -0.770
 C4   C3 #11     C2 #10     H1       37  37  37   5     0     179.785     0.000   0.000   7.000   0.000
 C4   C5 #13     C6 #14     H4       37  37  37   5     0    -179.801     0.000   0.000   7.000   0.000
 C5   C4 #12     C3 #11     H2       37  37  37   5     0     177.671     0.012   0.000   7.000   0.000
 C6   C1 #9      N1 #7      C7       37  37  40   1     0     -23.635     0.942   0.000   4.336   0.370
 C6   C1 #9      N1 #7      C8       37  37  40   1     0    -173.005     0.077   0.000   4.336   0.370
 C6   C1 #9      C2 #10     H1       37  37  37   5     0    -178.282     0.006   0.000   7.000   0.000
 C7   N1 #7      C8 #16     H8        1  40   1   5     0     -87.029     0.106   0.000   0.000   0.250
 C7   N1 #7      C8 #16     H9        1  40   1   5     0     150.420     0.122   0.000   0.000   0.250
 C7   N1 #7      C8 #16     H10       1  40   1   5     0      32.815     0.107   0.000   0.000   0.250
 C8   N1 #7      C7 #15     H5        1  40   1   5     0      94.588     0.155   0.000   0.000   0.250
 C8   N1 #7      C7 #15     H6        1  40   1   5     0    -142.948     0.170   0.000   0.000   0.250
 C8   N1 #7      C7 #15     H7        1  40   1   5     0     -25.126     0.157   0.000   0.000   0.250
 H1   C2 #10     C3 #11     H2        5  37  37   5     0       0.382     0.000   0.000   7.000   0.000
 H3   C5 #13     C6 #14     H4        5  37  37   5     0       0.654     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    22.3451


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -105.323    32.475    74.914   -42.439  -159.992    22.194

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S2 #2       3.108    0.624    1.677   -1.053  -68.321  3.830  0.136 
 O2 #4      S2 #2       4.098   -0.118    0.056   -0.174  -52.012  3.830  0.136 
 O3 #5      S1 #1       3.181    0.388    1.296   -0.907  -66.786  3.830  0.136 
 O3 #5      O1 #3       3.204    0.009    0.347   -0.338   43.120  3.620  0.076 
 O4 #6      S1 #1       4.112   -0.116    0.054   -0.170  -51.846  3.830  0.136 
 C1 #9      N2 #8       4.297   -0.061    0.032   -0.093   -3.629  4.055  0.068 
 C2 #10     S1 #1       4.580   -0.097    0.032   -0.129  -14.337  4.100  0.133 
 C2 #10     S2 #2       4.969   -0.065    0.011   -0.075  -13.227  4.100  0.133 
 C2 #10     O2 #4       4.124   -0.060    0.038   -0.098    7.757  3.955  0.064 
 C2 #10     N2 #8       3.734   -0.042    0.191   -0.232    4.689  4.055  0.068 
 C3 #11     S1 #1       3.334    0.589    1.611   -1.021  -14.712  4.100  0.133 
 C3 #11     S2 #2       3.792   -0.088    0.357   -0.444  -12.961  4.100  0.133 
 C3 #11     O1 #3       4.539   -0.041    0.011   -0.052    7.055  3.955  0.064 
 C3 #11     O2 #4       3.037    0.727    1.440   -0.713   10.488  3.955  0.064 
 C3 #11     O4 #6       3.846   -0.063    0.092   -0.154    8.310  3.955  0.064 
 C3 #11     N1 #7       3.748   -0.044    0.182   -0.227    8.244  4.055  0.068 
 C4 #12     O1 #3       3.851   -0.063    0.090   -0.153   -8.259  3.955  0.064 
 C4 #12     O2 #4       2.961    1.028    1.866   -0.839  -10.700  3.955  0.064 
 C4 #12     O3 #5       3.517    0.000    0.276   -0.276   -9.031  3.955  0.064 
 C4 #12     O4 #6       2.862    1.562    2.602   -1.041  -11.061  3.955  0.064 
 C4 #12     N1 #7       4.261   -0.062    0.036   -0.098  -12.849  4.055  0.068 
 C4 #12     C1 #9       2.861    3.134    4.730   -1.595    1.702  4.193  0.068 
 C5 #13     S1 #1       3.566    0.086    0.748   -0.662  -13.771  4.100  0.133 
 C5 #13     S2 #2       3.187    1.258    2.623   -1.365  -15.380  4.100  0.133 
 C5 #13     O2 #4       3.988   -0.064    0.058   -0.122    8.018  3.955  0.064 
 C5 #13     O3 #5       3.667   -0.044    0.167   -0.211    8.711  3.955  0.064 
 C5 #13     O4 #6       3.122    0.480    1.077   -0.597   10.209  3.955  0.064 
 C5 #13     N1 #7       3.744   -0.044    0.185   -0.228    8.253  4.055  0.068 
 C5 #13     C2 #10      2.771    4.304    6.261   -1.956    1.987  4.193  0.068 
 C6 #14     S1 #1       4.752   -0.082    0.019   -0.101  -13.826  4.100  0.133 
 C6 #14     S2 #2       4.526   -0.103    0.037   -0.139  -14.509  4.100  0.133 
 C6 #14     O4 #6       4.211   -0.057    0.029   -0.085    7.599  3.955  0.064 
 C6 #14     N2 #8       3.753   -0.045    0.179   -0.225    4.666  4.055  0.068 
 C6 #14     C3 #11      2.769    4.329    6.293   -1.964    1.988  4.193  0.068 
 C7 #15     C2 #10      3.746   -0.039    0.191   -0.230   -3.632  4.075  0.067 
 C7 #15     C5 #13      4.273   -0.061    0.036   -0.097   -4.253  4.075  0.067 
 C7 #15     C6 #14      2.883    2.090    3.333   -1.243   -4.701  4.075  0.067 
 C8 #16     C2 #10      2.877    2.146    3.408   -1.262   -4.712  4.075  0.067 
 C8 #16     C3 #11      4.277   -0.061    0.036   -0.097   -4.249  4.075  0.067 
 C8 #16     C6 #14      3.773   -0.045    0.175   -0.220   -3.607  4.075  0.067 
 C9 #17     S2 #2       3.594   -0.050    0.464   -0.514    9.584  3.968  0.135 
 C9 #17     O3 #5       3.199    0.137    0.556   -0.420   -6.990  3.795  0.069 
 C9 #17     C3 #11      4.249   -0.062    0.039   -0.101   -1.219  4.075  0.067 
 C9 #17     C4 #12      3.294    0.329    0.858   -0.530    1.559  4.075  0.067 
 C9 #17     C5 #13      3.530    0.051    0.390   -0.338   -1.464  4.075  0.067 
 C9 #17     C6 #14      4.638   -0.045    0.012   -0.057   -1.118  4.075  0.067 
 C10 #18    S1 #1       3.474    0.057    0.697   -0.640    9.910  3.968  0.135 
 C10 #18    O1 #3       3.004    0.489    1.118   -0.629   -7.435  3.795  0.069 
 C10 #18    C3 #11      4.696   -0.042    0.010   -0.052   -1.104  4.075  0.067 
 C10 #18    C4 #12      3.926   -0.063    0.107   -0.170    1.311  4.075  0.067 
 H1 #19     N1 #7       2.728    0.350    0.685   -0.336  -11.273  3.563  0.030 
 H1 #19     C4 #12      3.383   -0.002    0.102   -0.104    2.166  3.793  0.025 
 H1 #19     C5 #13      3.855   -0.024    0.020   -0.044   -1.913  3.793  0.025 
 H1 #19     C6 #14      3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H1 #19     C8 #16      2.555    0.849    1.362   -0.513    7.057  3.599  0.028 
 H2 #20     S1 #1       3.307   -0.022    0.182   -0.204   19.775  3.643  0.054 
 H2 #20     S2 #2       4.058   -0.040    0.013   -0.053   16.162  3.643  0.054 
 H2 #20     O2 #4       2.786    0.108    0.344   -0.237  -11.418  3.368  0.034 
 H2 #20     N2 #8       2.672    0.464    0.847   -0.383   -6.519  3.563  0.030 
 H2 #20     C1 #9       3.430   -0.008    0.086   -0.095    1.074  3.793  0.025 
 H2 #20     C5 #13      3.390   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H2 #20     C6 #14      3.856   -0.024    0.020   -0.044   -1.913  3.793  0.025 
 H2 #20     H1 #19      2.414    0.096    0.262   -0.166    2.274  2.970  0.022 
 H3 #21     S1 #1       3.730   -0.053    0.040   -0.093   17.564  3.643  0.054 
 H3 #21     S2 #2       2.986    0.205    0.599   -0.394   21.864  3.643  0.054 
 H3 #21     O3 #5       3.062   -0.015    0.113   -0.128  -10.402  3.368  0.034 
 H3 #21     O4 #6       3.008   -0.003    0.141   -0.144  -10.588  3.368  0.034 
 H3 #21     N2 #8       2.731    0.345    0.678   -0.333   -6.382  3.563  0.030 
 H3 #21     C1 #9       3.427   -0.008    0.087   -0.095    1.074  3.793  0.025 
 H3 #21     C2 #10      3.857   -0.024    0.020   -0.044   -1.912  3.793  0.025 
 H3 #21     C3 #11      3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H3 #21     C9 #17      3.327   -0.018    0.075   -0.094    1.552  3.599  0.028 
 H4 #22     N1 #7       2.712    0.379    0.727   -0.348  -11.336  3.563  0.030 
 H4 #22     C2 #10      3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H4 #22     C3 #11      3.854   -0.024    0.020   -0.044   -1.914  3.793  0.025 
 H4 #22     C4 #12      3.385   -0.002    0.101   -0.103    2.164  3.793  0.025 
 H4 #22     C7 #15      2.585    0.743    1.220   -0.476    6.977  3.599  0.028 
 H4 #22     H3 #21      2.409    0.100    0.268   -0.168    2.279  2.970  0.022 
 H5 #23     C1 #9       2.743    0.603    1.003   -0.400    0.000  3.793  0.025 
 H5 #23     C2 #10      3.959   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #23     C6 #14      2.962    0.216    0.460   -0.244    0.000  3.793  0.025 
 H5 #23     C8 #16      3.029    0.058    0.230   -0.172    0.000  3.599  0.028 
 H5 #23     H4 #22      2.648   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H6 #24     C1 #9       2.817    0.435    0.773   -0.337    0.000  3.793  0.025 
 H6 #24     C6 #14      2.804    0.461    0.808   -0.347    0.000  3.793  0.025 
 H6 #24     C8 #16      3.334   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H6 #24     H4 #22      2.174    0.457    0.782   -0.325    0.000  2.970  0.022 
 H7 #25     C1 #9       3.384   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H7 #25     C6 #14      3.961   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #25     C8 #16      2.556    0.847    1.359   -0.512    0.000  3.599  0.028 
 H8 #26     C1 #9       2.805    0.459    0.805   -0.346    0.000  3.793  0.025 
 H8 #26     C2 #10      2.959    0.220    0.466   -0.246    0.000  3.793  0.025 
 H8 #26     C7 #15      2.969    0.093    0.289   -0.196    0.000  3.599  0.028 
 H8 #26     H1 #19      2.529    0.032    0.155   -0.123    0.000  2.970  0.022 
 H8 #26     H7 #25      3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H9 #27     C1 #9       2.781    0.510    0.876   -0.366    0.000  3.793  0.025 
 H9 #27     C2 #10      2.787    0.498    0.859   -0.361    0.000  3.793  0.025 
 H9 #27     C7 #15      3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H9 #27     H1 #19      2.203    0.387    0.685   -0.298    0.000  2.970  0.022 
 H10 #28    C1 #9       3.389   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H10 #28    C2 #10      3.954   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H10 #28    C7 #15      2.585    0.743    1.220   -0.476    0.000  3.599  0.028 
 H10 #28    H7 #25      2.191    0.414    0.722   -0.308    0.000  2.970  0.022 
 H11 #29    S2 #2       3.277   -0.013    0.203   -0.216    0.000  3.643  0.054 
 H11 #29    O1 #3       2.839    0.068    0.277   -0.209    0.000  3.368  0.034 
 H11 #29    O2 #4       3.539   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H11 #29    O3 #5       2.480    0.677    1.176   -0.499    0.000  3.368  0.034 
 H11 #29    N2 #8       2.952    0.090    0.292   -0.202    0.000  3.563  0.030 
 H11 #29    C4 #12      3.665   -0.024    0.038   -0.061    0.000  3.793  0.025 
 H11 #29    C5 #13      3.709   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H12 #30    S2 #2       3.972   -0.044    0.018   -0.061    0.000  3.643  0.054 
 H12 #30    O1 #3       3.534   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H12 #30    O2 #4       2.824    0.078    0.294   -0.217    0.000  3.368  0.034 
 H12 #30    N2 #8       2.938    0.099    0.307   -0.208    0.000  3.563  0.030 
 H12 #30    C3 #11      3.877   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H12 #30    C4 #12      2.993    0.184    0.413   -0.229    0.000  3.793  0.025 
 H12 #30    C5 #13      2.939    0.244    0.501   -0.257    0.000  3.793  0.025 
 H12 #30    C6 #14      3.831   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H12 #30    H3 #21      2.832   -0.019    0.039   -0.059    0.000  2.970  0.022 
 H13 #31    O1 #3       2.874    0.048    0.241   -0.193    0.000  3.368  0.034 
 H13 #31    O2 #4       2.864    0.053    0.251   -0.198    0.000  3.368  0.034 
 H13 #31    N2 #8       3.669   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H14 #32    S1 #1       3.279   -0.014    0.201   -0.215    0.000  3.643  0.054 
 H14 #32    O1 #3       2.388    1.058    1.694   -0.636    0.000  3.368  0.034 
 H14 #32    O3 #5       2.786    0.107    0.343   -0.236    0.000  3.368  0.034 
 H14 #32    O4 #6       3.513   -0.032    0.020   -0.052    0.000  3.368  0.034 
 H14 #32    N2 #8       3.069    0.030    0.187   -0.157    0.000  3.563  0.030 
 H15 #33    O3 #5       3.013   -0.005    0.138   -0.142    0.000  3.368  0.034 
 H15 #33    O4 #6       2.733    0.159    0.427   -0.268    0.000  3.368  0.034 
 H15 #33    N2 #8       3.643   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H16 #34    S1 #1       3.619   -0.054    0.059   -0.113    0.000  3.643  0.054 
 H16 #34    O1 #3       3.299   -0.034    0.045   -0.079    0.000  3.368  0.034 
 H16 #34    O3 #5       3.531   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H16 #34    O4 #6       2.882    0.043    0.233   -0.190    0.000  3.368  0.034 
 H16 #34    N2 #8       2.794    0.245    0.532   -0.287    0.000  3.563  0.030 
 H16 #34    C4 #12      3.836   -0.024    0.021   -0.046    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JEYBUK

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C1 #2        63    C2 #3        64    C3 #4        37
 C4 #5        37    O1 #6         6    C5 #7        37    C6 #8        37
 C7 #9        63    C8 #10       64    C9 #11        1    C10 #12       3
 O2 #13        7    O3 #14        6    H1 #15       23    H2 #16        5
 H3 #17        5    H4 #18       29    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C1 #2       C5A    C2 #3       C5B    C3 #4       CB  
 C4 #5       CB     O1 #6       OC=C   C5 #7       CB     C6 #8       CB  
 C7 #9       C5A    C8 #10      C5B    C9 #11      CR     C10 #12     COO 
 O2 #13      O=CO   O3 #14      OC=O   H1 #15      HPYL   H2 #16      HC  
 H3 #17      HC     H4 #18      HOCC   H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.033    C1 #2     -0.302    C2 #3     -0.181    C3 #4     -0.150
 C4 #5      0.083    O1 #6     -0.532    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.152    C8 #10     0.000    C9 #11     0.242    C10 #12    0.659
 O2 #13    -0.570    O3 #14    -0.650    H1 #15     0.270    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.450    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    O1 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 O2 #13     0.000    O3 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.50214
 
 Bond Stretching          1.98520
 Angle Bending            4.54884
 Out-of-Plane Bending     0.00217
 Stretch-Bend            -0.61637
 Bond Torsion
     Rotatable Bonds      0.00481
     Ring Bonds           0.01205
     Total Torsion        0.01687
 Nonbonded
     vdW Repulsion       35.32361
     vdW Attraction     -19.60461
     Net vdW             15.71899
 Electrostatic          -19.15356
 
     RMS gradient =  2.21E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         39   63     0      1.369    1.364    0.005     0.010     6.301
 N1 #1      C7 #9         39   63     0      1.375    1.364    0.011     0.051     6.301
 N1 #1      H1 #15        39   23     0      1.010    1.012   -0.002     0.001     7.112
 C1 #2      C2 #3         63   64     0      1.382    1.377    0.005     0.014     7.118
 C1 #2      H2 #16        63    5     0      1.082    1.080    0.002     0.002     5.531
 C2 #3      C8 #10        64   64     0      1.434    1.418    0.016     0.078     4.313
 C2 #3      C9 #11        64    1     0      1.496    1.469    0.027     0.225     4.518
 C3 #4      C4 #5         37   37     0      1.397    1.374    0.023     0.205     5.573
 C3 #4      C8 #10        37   64     0      1.412    1.379    0.033     0.445     6.161
 C3 #4      H3 #17        37    5     0      1.084    1.084    0.000     0.000     5.306
 C4 #5      O1 #6         37    6     0      1.366    1.376   -0.010     0.040     5.614
 C4 #5      C5 #7         37   37     0      1.388    1.374    0.014     0.079     5.573
 O1 #6      H4 #18         6   29     0      0.971    0.973   -0.002     0.002     7.839
 C5 #7      C6 #8         37   37     0      1.397    1.374    0.023     0.204     5.573
 C5 #7      H5 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #8      C7 #9         37   63     0      1.400    1.372    0.028     0.334     6.095
 C6 #8      H6 #20        37    5     0      1.085    1.084    0.001     0.000     5.306
 C7 #9      C8 #10        63   64     0      1.396    1.377    0.019     0.174     7.118
 C9 #11     C10 #12        1    3     0      1.510    1.492    0.018     0.099     4.190
 C9 #11     H7 #21         1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #11     H8 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #12    O2 #13         3    7     0      1.219    1.222   -0.003     0.009    12.950
 C10 #12    O3 #14         3    6     0      1.353    1.355   -0.002     0.001     5.801
 O3 #14     H9 #23         6   24     0      0.981    0.981    0.000     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     1.9852


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C7    63   39   63    0     110.281    109.599      0.682      0.012      1.152
 C1   N1 #1      H1    63   39   23    0     125.279    127.770     -2.491      0.076      0.551
 C7   N1 #1      H1    63   39   23    0     124.440    127.770     -3.330      0.137      0.551
 N1   C1 #2      C2    39   63   64    0     108.374    107.255      1.119      0.022      0.813
 N1   C1 #2      H2    39   63    5    0     120.410    121.127     -0.717      0.007      0.617
 C2   C1 #2      H2    64   63    5    0     131.215    131.721     -0.506      0.003      0.577
 C1   C2 #3      C8    63   64   64    0     106.785    108.239     -1.454      0.041      0.866
 C1   C2 #3      C9    63   64    1    0     126.379    128.041     -1.662      0.048      0.776
 C8   C2 #3      C9    64   64    1    0     126.829    128.061     -1.232      0.026      0.766
 C4   C3 #4      C8    37   37   64    0     118.813    112.567      6.246      0.346      0.423
 C4   C3 #4      H3    37   37    5    0     121.268    120.571      0.697      0.006      0.563
 C8   C3 #4      H3    64   37    5    0     119.918    121.446     -1.528      0.027      0.523
 C3   C4 #5      O1    37   37    6    0     120.956    116.495      4.461      0.409      0.968
 C3   C4 #5      C5    37   37   37    0     121.595    119.977      1.618      0.038      0.669
 O1   C4 #5      C5     6   37   37    0     117.448    116.495      0.953      0.019      0.968
 C4   O1 #6      H4    37    6   29    0     108.351    105.409      2.942      0.135      0.726
 C4   C5 #7      C6    37   37   37    0     120.604    119.977      0.627      0.006      0.669
 C4   C5 #7      H5    37   37    5    0     119.639    120.571     -0.932      0.011      0.563
 C6   C5 #7      H5    37   37    5    0     119.757    120.571     -0.814      0.008      0.563
 C5   C6 #8      C7    37   37   63    0     117.555    111.243      6.312      0.399      0.478
 C5   C6 #8      H6    37   37    5    0     120.752    120.571      0.181      0.000      0.563
 C7   C6 #8      H6    63   37    5    0     121.693    121.238      0.455      0.003      0.702
 N1   C7 #9      C6    39   63   37    0     129.977    132.046     -2.069      0.096      1.011
 N1   C7 #9      C8    39   63   64    0     107.136    107.255     -0.119      0.000      0.813
 C6   C7 #9      C8    37   63   64    0     122.887    122.881      0.006      0.000      0.679
 C2   C8 #10     C3    64   64   37    0     134.035    136.087     -2.052      0.080      0.854
 C2   C8 #10     C7    64   64   63    0     107.420    108.239     -0.819      0.013      0.866
 C3   C8 #10     C7    37   64   63    0     118.545    117.966      0.579      0.007      0.906
 C2   C9 #11     C10   64    1    3    0     113.407    109.186      4.221      0.390      1.028
 C2   C9 #11     H7    64    1    5    0     109.653    110.457     -0.804      0.009      0.622
 C2   C9 #11     H8    64    1    5    0     109.216    110.457     -1.241      0.021      0.622
 C10  C9 #11     H7     3    1    5    0     107.920    108.385     -0.465      0.003      0.650
 C10  C9 #11     H8     3    1    5    0     108.285    108.385     -0.100      0.000      0.650
 H7   C9 #11     H8     5    1    5    0     108.225    108.836     -0.611      0.004      0.516
 C9   C10 #12    O2     1    3    7    0     129.025    124.410      4.615      0.424      0.938
 C9   C10 #12    O3     1    3    6    0     111.555    109.716      1.839      0.076      1.043
 O2   C10 #12    O3     7    3    6    0     119.421    124.425     -5.004      0.656      1.155
 C10  O3 #14     H9     3    6   24    0     103.396    111.948     -8.552      0.990      0.583

     TOTAL ANGLE STRAIN ENERGY =     4.5488


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C7    63   39   63    0     110.281      0.682      0.005      0.004      0.469
 C7   N1 #1      C1    63   39   63    0     110.281      0.682      0.011      0.009      0.469
 C1   N1 #1      H1    63   39   23    0     125.279     -2.491      0.005     -0.012      0.422
 H1   N1 #1      C1    23   39   63    0     125.279     -2.491     -0.002     -0.001     -0.131
 C7   N1 #1      H1    63   39   23    0     124.440     -3.330      0.011     -0.038      0.422
 H1   N1 #1      C7    23   39   63    0     124.440     -3.330     -0.002     -0.002     -0.131
 N1   C1 #2      C2    39   63   64    0     108.374      1.119      0.005      0.006      0.422
 C2   C1 #2      N1    64   63   39    0     108.374      1.119      0.005      0.006      0.409
 N1   C1 #2      H2    39   63    5    0     120.410     -0.717      0.005     -0.005      0.654
 H2   C1 #2      N1     5   63   39    0     120.410     -0.717      0.002      0.000      0.009
 C2   C1 #2      H2    64   63    5    0     131.215     -0.506      0.005     -0.003      0.370
 H2   C1 #2      C2     5   63   64    0     131.215     -0.506      0.002      0.000      0.055
 C1   C2 #3      C8    63   64   64    0     106.785     -1.454      0.005     -0.004      0.206
 C8   C2 #3      C1    64   64   63    0     106.785     -1.454      0.016     -0.002      0.030
 C1   C2 #3      C9    63   64    1    0     126.379     -1.662      0.005     -0.007      0.300
 C9   C2 #3      C1     1   64   63    0     126.379     -1.662      0.027     -0.034      0.300
 C8   C2 #3      C9    64   64    1    0     126.829     -1.232      0.016     -0.015      0.300
 C9   C2 #3      C8     1   64   64    0     126.829     -1.232      0.027     -0.025      0.300
 C4   C3 #4      C8    37   37   64    0     118.813      6.246      0.023     -0.083     -0.229
 C8   C3 #4      C4    64   37   37    0     118.813      6.246      0.033     -0.118     -0.229
 C4   C3 #4      H3    37   37    5    0     121.268      0.697      0.023      0.010      0.250
 H3   C3 #4      C4     5   37   37    0     121.268      0.697      0.000      0.000      0.279
 C8   C3 #4      H3    64   37    5    0     119.918     -1.528      0.033     -0.046      0.364
 H3   C3 #4      C8     5   37   64    0     119.918     -1.528      0.000      0.000      0.167
 C3   C4 #5      O1    37   37    6    0     120.956      4.461      0.023      0.088      0.339
 O1   C4 #5      C3     6   37   37    0     120.956      4.461     -0.010     -0.092      0.830
 C3   C4 #5      C5    37   37   37    0     121.595      1.618      0.023     -0.039     -0.411
 C5   C4 #5      C3    37   37   37    0     121.595      1.618      0.014     -0.024     -0.411
 O1   C4 #5      C5     6   37   37    0     117.448      0.953     -0.010     -0.020      0.830
 C5   C4 #5      O1    37   37    6    0     117.448      0.953      0.014      0.012      0.339
 C4   O1 #6      H4    37    6   29    0     108.351      2.942     -0.010     -0.018      0.241
 H4   O1 #6      C4    29    6   37    0     108.351      2.942     -0.002     -0.002      0.130
 C4   C5 #7      C6    37   37   37    0     120.604      0.627      0.014     -0.009     -0.411
 C6   C5 #7      C4    37   37   37    0     120.604      0.627      0.023     -0.015     -0.411
 C4   C5 #7      H5    37   37    5    0     119.639     -0.932      0.014     -0.008      0.250
 H5   C5 #7      C4     5   37   37    0     119.639     -0.932      0.003     -0.002      0.279
 C6   C5 #7      H5    37   37    5    0     119.757     -0.814      0.023     -0.012      0.250
 H5   C5 #7      C6     5   37   37    0     119.757     -0.814      0.003     -0.002      0.279
 C5   C6 #8      C7    37   37   63    0     117.555      6.312      0.023     -0.063     -0.173
 C7   C6 #8      C5    63   37   37    0     117.555      6.312      0.028     -0.097     -0.215
 C5   C6 #8      H6    37   37    5    0     120.752      0.181      0.023      0.003      0.250
 H6   C6 #8      C5     5   37   37    0     120.752      0.181      0.001      0.000      0.279
 C7   C6 #8      H6    63   37    5    0     121.693      0.455      0.028      0.014      0.434
 H6   C6 #8      C7     5   37   63    0     121.693      0.455      0.001      0.000      0.216
 N1   C7 #9      C6    39   63   37    0     129.977     -2.069      0.011     -0.029      0.523
 C6   C7 #9      N1    37   63   39    0     129.977     -2.069      0.028     -0.026      0.178
 N1   C7 #9      C8    39   63   64    0     107.136     -0.119      0.011     -0.001      0.422
 C8   C7 #9      N1    64   63   39    0     107.136     -0.119      0.019     -0.002      0.409
 C6   C7 #9      C8    37   63   64    0     122.887      0.006      0.028      0.000     -0.045
 C8   C7 #9      C6    64   63   37    0     122.887      0.006      0.019      0.000      0.497
 C2   C8 #10     C3    64   64   37    0     134.035     -2.052      0.016     -0.031      0.377
 C3   C8 #10     C2    37   64   64    0     134.035     -2.052      0.033     -0.047      0.277
 C2   C8 #10     C7    64   64   63    0     107.420     -0.819      0.016     -0.001      0.030
 C7   C8 #10     C2    63   64   64    0     107.420     -0.819      0.019     -0.008      0.206
 C3   C8 #10     C7    37   64   63    0     118.545      0.579      0.033      0.003      0.059
 C7   C8 #10     C3    63   64   37    0     118.545      0.579      0.019      0.008      0.299
 C2   C9 #11     C10   64    1    3    0     113.407      4.221      0.027      0.086      0.300
 C10  C9 #11     C2     3    1   64    0     113.407      4.221      0.018      0.059      0.300
 C2   C9 #11     H7    64    1    5    0     109.653     -0.804      0.027     -0.016      0.300
 H7   C9 #11     C2     5    1   64    0     109.653     -0.804      0.003     -0.001      0.100
 C2   C9 #11     H8    64    1    5    0     109.216     -1.241      0.027     -0.025      0.300
 H8   C9 #11     C2     5    1   64    0     109.216     -1.241      0.003     -0.001      0.100
 C10  C9 #11     H7     3    1    5    0     107.920     -0.465      0.018     -0.003      0.157
 H7   C9 #11     C10    5    1    3    0     107.920     -0.465      0.003      0.000      0.115
 C10  C9 #11     H8     3    1    5    0     108.285     -0.100      0.018     -0.001      0.157
 H8   C9 #11     C10    5    1    3    0     108.285     -0.100      0.003      0.000      0.115
 H7   C9 #11     H8     5    1    5    0     108.225     -0.611      0.003     -0.001      0.115
 H8   C9 #11     H7     5    1    5    0     108.225     -0.611      0.003     -0.001      0.115
 C9   C10 #12    O2     1    3    7    0     129.025      4.615      0.018      0.033      0.154
 O2   C10 #12    C9     7    3    1    0     129.025      4.615     -0.003     -0.030      0.856
 C9   C10 #12    O3     1    3    6    0     111.555      1.839      0.018      0.029      0.338
 O3   C10 #12    C9     6    3    1    0     111.555      1.839     -0.002     -0.006      0.732
 O2   C10 #12    O3     7    3    6    0     119.421     -5.004     -0.003      0.022      0.578
 O3   C10 #12    O2     6    3    7    0     119.421     -5.004     -0.002      0.012      0.494
 C10  O3 #14     H9     3    6   24    0     103.396     -8.552     -0.002      0.009      0.215
 H9   O3 #14     C10   24    6    3    0     103.396     -8.552      0.000      0.000      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6164


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C7   H1 #15        63 39 63 23         0.128       0.000     -0.014
 C1   N1   H1   C7 #9         63 39 23 63        -0.147       0.000     -0.014
 C7   N1   H1   C1 #2         63 39 23 63         0.145       0.000     -0.014
 N1   C1   C2   H2 #16        39 63 64  5         0.278       0.000      0.019
 N1   C1   H2   C2 #3         39 63  5 64        -0.305       0.000      0.019
 C2   C1   H2   N1 #1         64 63  5 39         0.350       0.000      0.019
 C1   C2   C8   C9 #11        63 64 64  1        -0.756       0.001      0.040
 C1   C2   C9   C8 #10        63 64  1 64         0.899       0.001      0.040
 C8   C2   C9   C1 #2         64 64  1 63        -0.904       0.001      0.040
 C4   C3   C8   H3 #17        37 37 64  5        -0.205       0.000      0.012
 C4   C3   H3   C8 #10        37 37  5 64         0.210       0.000      0.012
 C8   C3   H3   C4 #5         64 37  5 37        -0.207       0.000      0.012
 C3   C4   O1   C5 #7         37 37  6 37         0.000       0.000      0.048
 C3   C4   C5   O1 #6         37 37 37  6         0.000       0.000      0.048
 O1   C4   C5   C3 #4          6 37 37 37         0.000       0.000      0.048
 C4   C5   C6   H5 #19        37 37 37  5         0.257       0.000      0.015
 C4   C5   H5   C6 #8         37 37  5 37        -0.255       0.000      0.015
 C6   C5   H5   C4 #5         37 37  5 37         0.255       0.000      0.015
 C5   C6   C7   H6 #20        37 37 63  5         0.125       0.000      0.008
 C5   C6   H6   C7 #9         37 37  5 63        -0.129       0.000      0.008
 C7   C6   H6   C5 #7         63 37  5 37         0.130       0.000      0.008
 N1   C7   C6   C8 #10        39 63 37 64         0.163       0.000      0.010
 N1   C7   C8   C6 #8         39 63 64 37        -0.131       0.000      0.010
 C6   C7   C8   N1 #1         37 63 64 39         0.149       0.000      0.010
 C2   C8   C3   C7 #9         64 64 37 63         0.000       0.000     -0.011
 C2   C8   C7   C3 #4         64 64 63 37         0.000       0.000     -0.011
 C3   C8   C7   C2 #3         37 64 63 64         0.000       0.000     -0.011
 C9   C10  O2   O3 #14         1  3  7  6         0.000       0.000      0.141
 C9   C10  O3   O2 #13         1  3  6  7         0.000       0.000      0.141
 O2   C10  O3   C9 #11         7  3  6  1         0.000       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0022


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C8       39  63  64  64     0       0.405     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #3      C9       39  63  64   1     0     179.466     0.001   0.000   7.000   0.000
 N1   C7 #9      C6 #8      C5       39  63  37  37     0    -179.726     0.000   0.000   7.000   0.000
 N1   C7 #9      C6 #8      H6       39  63  37   5     0       0.127     0.000   0.000   7.000   0.000
 N1   C7 #9      C8 #10     C2       39  63  64  64     0      -0.423     0.000   0.000   7.000   0.000
 N1   C7 #9      C8 #10     C3       39  63  64  37     0     179.591     0.000   0.000   7.000   0.000
 C1   N1 #1      C7 #9      C6       63  39  63  37     0    -179.478     0.000   0.000   4.000   0.000
 C1   N1 #1      C7 #9      C8       63  39  63  64     0       0.692     0.001   0.000   4.000   0.000
 C1   C2 #3      C8 #10     C3       63  64  64  37     0     179.997     0.000   0.000   7.000   0.000
 C1   C2 #3      C8 #10     C7       63  64  64  63     0       0.014     0.000   0.000   7.000   0.000
 C1   C2 #3      C9 #11     C10      63  64   1   3     0     103.673     0.000   0.000   0.000   0.000
 C1   C2 #3      C9 #11     H7       63  64   1   5     0     -17.032     0.000   0.000   0.000   0.000
 C1   C2 #3      C9 #11     H8       63  64   1   5     0    -135.467     0.000   0.000   0.000   0.000
 C2   C1 #2      N1 #1      C7       64  63  39  63     0      -0.692     0.001   0.000   4.000   0.000
 C2   C1 #2      N1 #1      H1       64  63  39  23     0     179.464     0.000   0.000   4.000   0.000
 C2   C8 #10     C3 #4      C4       64  64  37  37     0    -179.819     0.000   0.000   7.000   0.000
 C2   C8 #10     C3 #4      H3       64  64  37   5     0       0.418     0.000   0.000   7.000   0.000
 C2   C8 #10     C7 #9      C6       64  64  63  37     0     179.733     0.000   0.000   7.000   0.000
 C2   C9 #11     C10 #12    O2       64   1   3   7     0      -1.765     0.400   0.000   0.400   0.400
 C2   C9 #11     C10 #12    O3       64   1   3   6     0     178.274     0.001   0.000   0.400   0.300
 C3   C4 #5      O1 #6      H4       37  37   6  29     0       3.244     0.009   0.000   2.801   0.000
 C3   C4 #5      C5 #7      C6       37  37  37  37     0      -0.273     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #7      H5       37  37  37   5     0    -179.977     0.000   0.000   7.000   0.000
 C3   C8 #10     C2 #3      C9       37  64  64   1     0       0.942     0.002   0.000   7.000   0.000
 C3   C8 #10     C7 #9      C6       37  64  63  37     0      -0.253     0.000   0.000   7.000   0.000
 C4   C3 #4      C8 #10     C7       37  37  64  63     0       0.163     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C7       37  37  37  63     0       0.184     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H6       37  37  37   5     0    -179.671     0.000   0.000   7.000   0.000
 O1   C4 #5      C3 #4      C8        6  37  37  64     0    -179.864     0.000   0.000   7.000   0.000
 O1   C4 #5      C3 #4      H3        6  37  37   5     0      -0.104     0.000   0.000   7.000   0.000
 O1   C4 #5      C5 #7      C6        6  37  37  37     0     179.686     0.000   0.000   7.000   0.000
 O1   C4 #5      C5 #7      H5        6  37  37   5     0      -0.019     0.000   0.000   7.000   0.000
 C5   C4 #5      C3 #4      C8       37  37  37  64     0       0.094     0.000   0.000   7.000   0.000
 C5   C4 #5      C3 #4      H3       37  37  37   5     0     179.854     0.000   0.000   7.000   0.000
 C5   C4 #5      O1 #6      H4       37  37   6  29     0    -176.716     0.009   0.000   2.801   0.000
 C5   C6 #8      C7 #9      C8       37  37  63  64     0       0.080     0.000   0.000   7.000   0.000
 C6   C7 #9      N1 #1      H1       37  63  39  23     0       0.367     0.000   0.000   4.000   0.000
 C7   N1 #1      C1 #2      H2       63  39  63   5     0     179.630     0.000   0.000   4.000   0.000
 C7   C6 #8      C5 #7      H5       63  37  37   5     0     179.888     0.000   0.000   7.000   0.000
 C7   C8 #10     C2 #3      C9       63  64  64   1     0    -179.041     0.002   0.000   7.000   0.000
 C7   C8 #10     C3 #4      H3       63  64  37   5     0    -179.601     0.000   0.000   7.000   0.000
 C8   C2 #3      C1 #2      H2       64  64  63   5     0    -179.964     0.000   0.000   7.000   0.000
 C8   C2 #3      C9 #11     C10      64  64   1   3     0     -77.451     0.000   0.000   0.000   0.000
 C8   C2 #3      C9 #11     H7       64  64   1   5     0     161.844     0.000   0.000   0.000   0.000
 C8   C2 #3      C9 #11     H8       64  64   1   5     0      43.409     0.000   0.000   0.000   0.000
 C8   C7 #9      N1 #1      H1       64  63  39  23     0    -179.462     0.000   0.000   4.000   0.000
 C8   C7 #9      C6 #8      H6       64  63  37   5     0     179.933     0.000   0.000   7.000   0.000
 C9   C2 #3      C1 #2      H2        1  64  63   5     0      -0.903     0.002   0.000   7.000   0.000
 C9   C10 #12    O3 #14     H9        1   3   6  24     0     179.330     0.000  -1.166   5.078  -0.545
 O2   C10 #12    C9 #11     H7        7   3   1   5     0     119.914    -0.584   0.659  -1.407   0.308
 O2   C10 #12    C9 #11     H8        7   3   1   5     0    -123.148    -0.531   0.659  -1.407   0.308
 O2   C10 #12    O3 #14     H9        7   3   6  24     0      -0.636     1.605   1.662   6.152  -0.058
 O3   C10 #12    C9 #11     H7        6   3   1   5     0     -60.047    -0.468   0.000  -0.624   0.330
 O3   C10 #12    C9 #11     H8        6   3   1   5     0      56.891    -0.436   0.000  -0.624   0.330
 H1   N1 #1      C1 #2      H2       23  39  63   5     0      -0.214     0.000   0.000   4.000   0.000
 H5   C5 #7      C6 #8      H6        5  37  37   5     0       0.033     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0169


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.430    15.719    35.324   -19.605   -19.154     0.005

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       3.557    0.047    0.392   -0.345   -0.344  4.095  0.069 
 C3 #4      C1 #2       3.659    0.036    0.365   -0.329    3.038  4.193  0.068 
 C4 #5      N1 #1       4.109   -0.069    0.066   -0.135    0.219  4.095  0.069 
 C4 #5      C1 #2       4.606   -0.053    0.020   -0.073   -1.775  4.193  0.068 
 C4 #5      C2 #3       3.819   -0.031    0.218   -0.249   -0.961  4.193  0.068 
 C5 #7      N1 #1       3.720   -0.029    0.229   -0.258   -0.329  4.095  0.069 
 C5 #7      C1 #2       4.599   -0.054    0.020   -0.074    3.232  4.193  0.068 
 C5 #7      C2 #3       4.211   -0.068    0.064   -0.132    2.116  4.193  0.068 
 C6 #8      C1 #2       3.621    0.060    0.413   -0.352    3.069  4.193  0.068 
 C6 #8      C2 #3       3.627    0.056    0.404   -0.348    1.839  4.193  0.068 
 C6 #8      C3 #4       2.832    3.483    5.187   -1.705    1.945  4.193  0.068 
 C6 #8      O1 #6       3.644   -0.042    0.165   -0.207    5.385  3.936  0.063 
 C7 #9      C4 #5       2.752    4.587    6.629   -2.042   -1.112  4.193  0.068 
 C7 #9      O1 #6       4.118   -0.058    0.035   -0.093    6.432  3.936  0.063 
 C8 #10     O1 #6       3.678   -0.048    0.147   -0.195    0.000  3.936  0.063 
 C8 #10     C5 #7       2.805    3.817    5.625   -1.808    0.000  4.193  0.068 
 C9 #11     N1 #1       3.683   -0.050    0.175   -0.225    0.536  3.961  0.070 
 C9 #11     C3 #4       3.317    0.288    0.794   -0.506   -2.685  4.075  0.067 
 C9 #11     C4 #5       4.692   -0.042    0.011   -0.053    1.398  4.075  0.067 
 C9 #11     C7 #9       3.735   -0.037    0.198   -0.235   -2.414  4.075  0.067 
 C10 #12    N1 #1       4.546   -0.046    0.012   -0.059    1.581  3.984  0.070 
 C10 #12    C1 #2       3.520    0.071    0.429   -0.358  -13.865  4.095  0.067 
 C10 #12    C3 #4       3.777   -0.042    0.185   -0.227   -8.577  4.095  0.067 
 C10 #12    C7 #9       4.504   -0.052    0.019   -0.072   -7.285  4.095  0.067 
 C10 #12    C8 #10      3.359    0.249    0.734   -0.485    0.000  4.095  0.067 
 O2 #13     C1 #2       3.754   -0.056    0.104   -0.160   15.008  3.916  0.061 
 O2 #13     C2 #3       2.904    1.097    1.940   -0.843    8.699  3.916  0.061 
 O2 #13     C3 #4       3.819   -0.060    0.084   -0.143    7.338  3.916  0.061 
 O2 #13     C7 #9       4.440   -0.042    0.012   -0.053    6.390  3.916  0.061 
 O2 #13     C8 #10      3.458    0.011    0.284   -0.274    0.000  3.916  0.061 
 O3 #14     C2 #3       3.700   -0.051    0.136   -0.188    7.813  3.936  0.063 
 H1 #15     C2 #3       3.204   -0.026    0.067   -0.093   -3.740  3.403  0.031 
 H1 #15     C6 #8       2.856    0.070    0.265   -0.196   -3.471  3.403  0.031 
 H1 #15     C8 #10      3.202   -0.026    0.067   -0.093    0.000  3.403  0.031 
 H2 #16     C7 #9       3.266    0.025    0.155   -0.130   -1.708  3.793  0.025 
 H2 #16     C8 #10      3.329    0.009    0.124   -0.115    0.000  3.793  0.025 
 H2 #16     C9 #11      3.008    0.069    0.249   -0.180    2.956  3.599  0.028 
 H2 #16     C10 #12     3.901   -0.023    0.011   -0.034    8.308  3.633  0.027 
 H2 #16     H1 #15      2.502   -0.004    0.083   -0.086    3.952  2.792  0.021 
 H3 #17     C2 #3       2.950    0.229    0.480   -0.251   -2.254  3.793  0.025 
 H3 #17     O1 #6       2.674    0.192    0.482   -0.291   -7.304  3.325  0.035 
 H3 #17     C5 #7       3.415   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H3 #17     C6 #8       3.915   -0.024    0.016   -0.040   -1.884  3.793  0.025 
 H3 #17     C7 #9       3.398   -0.004    0.097   -0.101   -1.642  3.793  0.025 
 H3 #17     C9 #11      3.133    0.017    0.156   -0.139    3.787  3.599  0.028 
 H3 #17     C10 #12     3.401   -0.021    0.063   -0.084    9.512  3.633  0.027 
 H3 #17     O2 #13      3.580   -0.029    0.012   -0.041   -7.822  3.280  0.036 
 H4 #18     C3 #4       2.407    0.988    1.574   -0.586   -6.842  3.403  0.031 
 H4 #18     C5 #7       3.159   -0.022    0.080   -0.102   -5.239  3.403  0.031 
 H4 #18     H3 #17      2.256    0.106    0.274   -0.169    9.722  2.792  0.021 
 H5 #19     C3 #4       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H5 #19     O1 #6       2.569    0.363    0.738   -0.375   -7.594  3.325  0.035 
 H5 #19     C7 #9       3.384   -0.002    0.101   -0.103   -1.649  3.793  0.025 
 H5 #19     C8 #10      3.892   -0.024    0.018   -0.041    0.000  3.793  0.025 
 H6 #20     N1 #1       2.857    0.225    0.495   -0.270    0.427  3.633  0.028 
 H6 #20     C3 #4       3.916   -0.024    0.016   -0.040   -1.884  3.793  0.025 
 H6 #20     C4 #5       3.405   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H6 #20     C8 #10      3.440   -0.010    0.083   -0.093    0.000  3.793  0.025 
 H6 #20     H1 #15      2.808   -0.021    0.020   -0.041    4.705  2.792  0.021 
 H6 #20     H5 #19      2.491    0.048    0.184   -0.135    2.205  2.970  0.022 
 H7 #21     C1 #2       2.705    0.708    1.145   -0.437    0.000  3.793  0.025 
 H7 #21     C8 #10      3.472   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H7 #21     O2 #13      3.132   -0.033    0.065   -0.098    0.000  3.280  0.036 
 H7 #21     O3 #14      2.619    0.271    0.603   -0.332    0.000  3.325  0.035 
 H7 #21     H2 #16      2.741   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H8 #22     C1 #2       3.334    0.007    0.121   -0.114    0.000  3.793  0.025 
 H8 #22     C3 #4       3.154    0.068    0.232   -0.163    0.000  3.793  0.025 
 H8 #22     C8 #10      2.836    0.399    0.722   -0.323    0.000  3.793  0.025 
 H8 #22     O2 #13      3.152   -0.034    0.060   -0.094    0.000  3.280  0.036 
 H8 #22     O3 #14      2.601    0.302    0.649   -0.347    0.000  3.325  0.035 
 H8 #22     H3 #17      2.735   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H9 #23     C9 #11      3.182   -0.032    0.048   -0.080    9.325  3.276  0.033 
 H9 #23     O2 #13      2.182   -0.002    0.078   -0.079  -31.803  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIDHIN

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C1 #2        37    C2 #3        37    C3 #4        37
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8         1
 C8 #9        22    C9 #10       22    C10 #11       1    C11 #12       1
 N1 #13       43    O1 #14       32    O2 #15       32    O3 #16        6
 O4 #17        6    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31      21    H15 #32      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   C1 #2       CB     C2 #3       CB     C3 #4       CB  
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       CR  
 C8 #9       CR3R   C9 #10      CR3R   C10 #11     CR     C11 #12     CR  
 N1 #13      NSO2   O1 #14      O2S    O2 #15      O2S    O3 #16      OR  
 O4 #17      OR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HOR    H15 #32     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.447    C1 #2     -0.143    C2 #3     -0.150    C3 #4     -0.150
 C4 #5     -0.009    C5 #6     -0.150    C6 #7     -0.150    C7 #8      0.143
 C8 #9      0.036    C9 #10     0.036    C10 #11    0.375    C11 #12    0.375
 N1 #13    -0.600    O1 #14    -0.650    O2 #15    -0.650    O3 #16    -0.680
 O4 #17    -0.680    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.100    H9 #26     0.100    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.400    H15 #32    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 N1 #13     0.000    O1 #14     0.000    O2 #15     0.000    O3 #16     0.000
 O4 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     47.98424
 
 Bond Stretching          1.59733
 Angle Bending            5.34068
 Out-of-Plane Bending     0.01548
 Stretch-Bend             0.42949
 Bond Torsion
     Rotatable Bonds     -3.13381
     Ring Bonds           4.23190
     Total Torsion        1.09809
 Nonbonded
     vdW Repulsion       52.70248
     vdW Attraction     -30.66695
     Net vdW             22.03554
 Electrostatic           17.46763
 
     RMS gradient =  1.75E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C4 #5         18   37     0      1.774    1.770    0.004     0.004     3.281
 S1 #1      N1 #13        18   43     0      1.711    1.710    0.001     0.000     3.301
 S1 #1      O1 #14        18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      O2 #15        18   32     0      1.449    1.450   -0.001     0.001    10.748
 C1 #2      C2 #3         37   37     0      1.402    1.374    0.028     0.296     5.573
 C1 #2      C6 #7         37   37     0      1.402    1.374    0.028     0.291     5.573
 C1 #2      C7 #8         37    1     0      1.501    1.486    0.015     0.076     4.957
 C2 #3      C3 #4         37   37     0      1.396    1.374    0.022     0.189     5.573
 C2 #3      H1 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C3 #4      C4 #5         37   37     0      1.396    1.374    0.022     0.193     5.573
 C3 #4      H2 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #5      C5 #6         37   37     0      1.397    1.374    0.023     0.207     5.573
 C5 #6      C6 #7         37   37     0      1.396    1.374    0.022     0.180     5.573
 C5 #6      H3 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #7      H4 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #8      H5 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      H6 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      H7 #24         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #9      C9 #10        22   22     0      1.509    1.499    0.010     0.028     3.969
 C8 #9      C10 #11       22    1     0      1.489    1.482    0.007     0.015     4.286
 C8 #9      N1 #13        22   43     0      1.475    1.466    0.009     0.024     4.070
 C8 #9      H8 #25        22    5     0      1.085    1.082    0.003     0.003     5.191
 C9 #10     C11 #12       22    1     0      1.490    1.482    0.008     0.019     4.286
 C9 #10     N1 #13        22   43     0      1.473    1.466    0.007     0.015     4.070
 C9 #10     H9 #26        22    5     0      1.083    1.082    0.001     0.000     5.191
 C10 #11    O3 #16         1    6     0      1.422    1.418    0.004     0.005     5.047
 C10 #11    H10 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #11    H11 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #12    O4 #17         1    6     0      1.424    1.418    0.006     0.014     5.047
 C11 #12    H12 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #12    H13 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 O3 #16     H14 #31        6   21     0      0.976    0.972    0.004     0.009     7.794
 O4 #17     H15 #32        6   21     0      0.972    0.972    0.000     0.000     7.794

      TOTAL BOND STRAIN ENERGY =     1.5973


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   S1 #1      N1    37   18   43    0     101.160     99.200      1.960      0.118      1.416
 C4   S1 #1      O1    37   18   32    0     108.232    105.280      2.952      0.280      1.497
 C4   S1 #1      O2    37   18   32    0     107.625    105.280      2.345      0.178      1.497
 N1   S1 #1      O1    43   18   32    0     106.870    108.548     -1.678      0.098      1.569
 N1   S1 #1      O2    43   18   32    0     109.936    108.548      1.388      0.066      1.569
 O1   S1 #1      O2    32   18   32    0     121.190    120.924      0.266      0.002      1.569
 C2   C1 #2      C6    37   37   37    0     119.358    119.977     -0.619      0.006      0.669
 C2   C1 #2      C7    37   37    1    0     120.299    120.419     -0.120      0.000      0.803
 C6   C1 #2      C7    37   37    1    0     120.288    120.419     -0.131      0.000      0.803
 C1   C2 #3      C3    37   37   37    0     120.502    119.977      0.525      0.004      0.669
 C1   C2 #3      H1    37   37    5    0     120.265    120.571     -0.306      0.001      0.563
 C3   C2 #3      H1    37   37    5    0     119.234    120.571     -1.337      0.022      0.563
 C2   C3 #4      C4    37   37   37    0     119.455    119.977     -0.522      0.004      0.669
 C2   C3 #4      H2    37   37    5    0     119.589    120.571     -0.982      0.012      0.563
 C4   C3 #4      H2    37   37    5    0     120.956    120.571      0.385      0.002      0.563
 S1   C4 #5      C3    18   37   37    0     120.121    113.991      6.130      0.811      1.029
 S1   C4 #5      C5    18   37   37    0     119.171    113.991      5.180      0.583      1.029
 C3   C4 #5      C5    37   37   37    0     120.704    119.977      0.727      0.008      0.669
 C4   C5 #6      C6    37   37   37    0     119.518    119.977     -0.459      0.003      0.669
 C4   C5 #6      H3    37   37    5    0     120.754    120.571      0.183      0.000      0.563
 C6   C5 #6      H3    37   37    5    0     119.728    120.571     -0.843      0.009      0.563
 C1   C6 #7      C5    37   37   37    0     120.450    119.977      0.473      0.003      0.669
 C1   C6 #7      H4    37   37    5    0     120.325    120.571     -0.246      0.001      0.563
 C5   C6 #7      H4    37   37    5    0     119.225    120.571     -1.346      0.023      0.563
 C1   C7 #8      H5    37    1    5    0     110.890    109.491      1.399      0.027      0.627
 C1   C7 #8      H6    37    1    5    0     110.891    109.491      1.400      0.027      0.627
 C1   C7 #8      H7    37    1    5    0     109.976    109.491      0.485      0.003      0.627
 H5   C7 #8      H6     5    1    5    0     107.228    108.836     -1.608      0.030      0.516
 H5   C7 #8      H7     5    1    5    0     108.890    108.836      0.054      0.000      0.516
 H6   C7 #8      H7     5    1    5    0     108.890    108.836      0.054      0.000      0.516
 C9   C8 #9      C10   22   22    1    0     124.513    118.246      6.267      0.717      0.871
 C9   C8 #9      N1    22   22   43    3      59.152     61.536     -2.384      0.022      0.176
 C9   C8 #9      H8    22   22    5    0     117.992    117.875      0.117      0.000      0.583
 C10  C8 #9      N1     1   22   43    0     115.714    114.899      0.815      0.015      1.014
 C10  C8 #9      H8     1   22    5    0     112.684    111.788      0.896      0.011      0.604
 N1   C8 #9      H8    43   22    5    0     115.687    112.128      3.559      0.178      0.658
 C8   C9 #10     C11   22   22    1    0     123.906    118.246      5.660      0.587      0.871
 C8   C9 #10     N1    22   22   43    3      59.278     61.536     -2.258      0.020      0.176
 C8   C9 #10     H9    22   22    5    0     117.057    117.875     -0.818      0.009      0.583
 C11  C9 #10     N1     1   22   43    0     116.834    114.899      1.935      0.082      1.014
 C11  C9 #10     H9     1   22    5    0     112.629    111.788      0.841      0.009      0.604
 N1   C9 #10     H9    43   22    5    0     116.943    112.128      4.815      0.323      0.658
 C8   C10 #11    O3    22    1    6    0     109.227    108.913      0.314      0.003      1.287
 C8   C10 #11    H10   22    1    5    0     113.112    110.380      2.732      0.099      0.618
 C8   C10 #11    H11   22    1    5    0     110.131    110.380     -0.249      0.001      0.618
 O3   C10 #11    H10    6    1    5    0     107.973    108.577     -0.604      0.006      0.781
 O3   C10 #11    H11    6    1    5    0     108.082    108.577     -0.495      0.004      0.781
 H10  C10 #11    H11    5    1    5    0     108.174    108.836     -0.662      0.005      0.516
 C9   C11 #12    O4    22    1    6    0     109.579    108.913      0.666      0.012      1.287
 C9   C11 #12    H12   22    1    5    0     112.523    110.380      2.143      0.061      0.618
 C9   C11 #12    H13   22    1    5    0     110.596    110.380      0.216      0.001      0.618
 O4   C11 #12    H12    6    1    5    0     107.415    108.577     -1.162      0.023      0.781
 O4   C11 #12    H13    6    1    5    0     108.490    108.577     -0.087      0.000      0.781
 H12  C11 #12    H13    5    1    5    0     108.108    108.836     -0.728      0.006      0.516
 S1   N1 #13     C8    18   43   22    0     114.881    112.379      2.502      0.158      1.171
 S1   N1 #13     C9    18   43   22    0     117.072    112.379      4.693      0.547      1.171
 C8   N1 #13     C9    22   43   22    3      61.570     57.032      4.538      0.091      0.209
 C10  O3 #16     H14    1    6   21    0     106.824    106.503      0.321      0.002      0.793
 C11  O4 #17     H15    1    6   21    0     107.750    106.503      1.247      0.027      0.793

     TOTAL ANGLE STRAIN ENERGY =     5.3407


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   S1 #1      N1    37   18   43    0     101.160      1.960      0.004      0.006      0.300
 N1   S1 #1      C4    43   18   37    0     101.160      1.960      0.001      0.001      0.300
 C4   S1 #1      O1    37   18   32    0     108.232      2.952      0.004      0.009      0.300
 O1   S1 #1      C4    32   18   37    0     108.232      2.952      0.000     -0.001      0.300
 C4   S1 #1      O2    37   18   32    0     107.625      2.345      0.004      0.008      0.300
 O2   S1 #1      C4    32   18   37    0     107.625      2.345     -0.001     -0.002      0.300
 N1   S1 #1      O1    43   18   32    0     106.870     -1.678      0.001     -0.001      0.281
 O1   S1 #1      N1    32   18   43    0     106.870     -1.678      0.000      0.000      0.384
 N1   S1 #1      O2    43   18   32    0     109.936      1.388      0.001      0.001      0.281
 O2   S1 #1      N1    32   18   43    0     109.936      1.388     -0.001     -0.002      0.384
 O1   S1 #1      O2    32   18   32    0     121.190      0.266      0.000      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     121.190      0.266     -0.001      0.000      0.404
 C2   C1 #2      C6    37   37   37    0     119.358     -0.619      0.028      0.018     -0.411
 C6   C1 #2      C2    37   37   37    0     119.358     -0.619      0.028      0.018     -0.411
 C2   C1 #2      C7    37   37    1    0     120.299     -0.120      0.028     -0.003      0.311
 C7   C1 #2      C2     1   37   37    0     120.299     -0.120      0.015     -0.002      0.485
 C6   C1 #2      C7    37   37    1    0     120.288     -0.131      0.028     -0.003      0.311
 C7   C1 #2      C6     1   37   37    0     120.288     -0.131      0.015     -0.002      0.485
 C1   C2 #3      C3    37   37   37    0     120.502      0.525      0.028     -0.015     -0.411
 C3   C2 #3      C1    37   37   37    0     120.502      0.525      0.022     -0.012     -0.411
 C1   C2 #3      H1    37   37    5    0     120.265     -0.306      0.028     -0.005      0.250
 H1   C2 #3      C1     5   37   37    0     120.265     -0.306      0.004     -0.001      0.279
 C3   C2 #3      H1    37   37    5    0     119.234     -1.337      0.022     -0.019      0.250
 H1   C2 #3      C3     5   37   37    0     119.234     -1.337      0.004     -0.004      0.279
 C2   C3 #4      C4    37   37   37    0     119.455     -0.522      0.022      0.012     -0.411
 C4   C3 #4      C2    37   37   37    0     119.455     -0.522      0.022      0.012     -0.411
 C2   C3 #4      H2    37   37    5    0     119.589     -0.982      0.022     -0.014      0.250
 H2   C3 #4      C2     5   37   37    0     119.589     -0.982      0.004     -0.002      0.279
 C4   C3 #4      H2    37   37    5    0     120.956      0.385      0.022      0.005      0.250
 H2   C3 #4      C4     5   37   37    0     120.956      0.385      0.004      0.001      0.279
 S1   C4 #5      C3    18   37   37    0     120.121      6.130      0.004      0.033      0.500
 C3   C4 #5      S1    37   37   18    0     120.121      6.130      0.022      0.104      0.300
 S1   C4 #5      C5    18   37   37    0     119.171      5.180      0.004      0.028      0.500
 C5   C4 #5      S1    37   37   18    0     119.171      5.180      0.023      0.091      0.300
 C3   C4 #5      C5    37   37   37    0     120.704      0.727      0.022     -0.017     -0.411
 C5   C4 #5      C3    37   37   37    0     120.704      0.727      0.023     -0.017     -0.411
 C4   C5 #6      C6    37   37   37    0     119.518     -0.459      0.023      0.011     -0.411
 C6   C5 #6      C4    37   37   37    0     119.518     -0.459      0.022      0.010     -0.411
 C4   C5 #6      H3    37   37    5    0     120.754      0.183      0.023      0.003      0.250
 H3   C5 #6      C4     5   37   37    0     120.754      0.183      0.003      0.000      0.279
 C6   C5 #6      H3    37   37    5    0     119.728     -0.843      0.022     -0.011      0.250
 H3   C5 #6      C6     5   37   37    0     119.728     -0.843      0.003     -0.002      0.279
 C1   C6 #7      C5    37   37   37    0     120.450      0.473      0.028     -0.014     -0.411
 C5   C6 #7      C1    37   37   37    0     120.450      0.473      0.022     -0.011     -0.411
 C1   C6 #7      H4    37   37    5    0     120.325     -0.246      0.028     -0.004      0.250
 H4   C6 #7      C1     5   37   37    0     120.325     -0.246      0.004     -0.001      0.279
 C5   C6 #7      H4    37   37    5    0     119.225     -1.346      0.022     -0.018      0.250
 H4   C6 #7      C5     5   37   37    0     119.225     -1.346      0.004     -0.004      0.279
 C1   C7 #8      H5    37    1    5    0     110.890      1.399      0.015      0.015      0.287
 H5   C7 #8      C1     5    1   37    0     110.890      1.399      0.002      0.001      0.074
 C1   C7 #8      H6    37    1    5    0     110.891      1.400      0.015      0.015      0.287
 H6   C7 #8      C1     5    1   37    0     110.891      1.400      0.002      0.001      0.074
 C1   C7 #8      H7    37    1    5    0     109.976      0.485      0.015      0.005      0.287
 H7   C7 #8      C1     5    1   37    0     109.976      0.485      0.001      0.000      0.074
 H5   C7 #8      H6     5    1    5    0     107.228     -1.608      0.002     -0.001      0.115
 H6   C7 #8      H5     5    1    5    0     107.228     -1.608      0.002     -0.001      0.115
 H5   C7 #8      H7     5    1    5    0     108.890      0.054      0.002      0.000      0.115
 H7   C7 #8      H5     5    1    5    0     108.890      0.054      0.001      0.000      0.115
 H6   C7 #8      H7     5    1    5    0     108.890      0.054      0.002      0.000      0.115
 H7   C7 #8      H6     5    1    5    0     108.890      0.054      0.001      0.000      0.115
 C9   C8 #9      C10   22   22    1    0     124.513      6.267      0.010      0.006      0.039
 C10  C8 #9      C9     1   22   22    0     124.513      6.267      0.007      0.022      0.199
 C9   C8 #9      N1    22   22   43    5      59.152     -2.384      0.010     -0.018      0.300
 N1   C8 #9      C9    43   22   22    5      59.152     -2.384      0.009     -0.016      0.300
 C9   C8 #9      H8    22   22    5    0     117.992      0.117      0.010      0.000      0.108
 H8   C8 #9      C9     5   22   22    0     117.992      0.117      0.003      0.000      0.181
 C10  C8 #9      N1     1   22   43    0     115.714      0.815      0.007      0.004      0.300
 N1   C8 #9      C10   43   22    1    0     115.714      0.815      0.009      0.006      0.300
 C10  C8 #9      H8     1   22    5    0     112.684      0.896      0.007      0.001      0.067
 H8   C8 #9      C10    5   22    1    0     112.684      0.896      0.003      0.001      0.174
 N1   C8 #9      H8    43   22    5    0     115.687      3.559      0.009      0.025      0.300
 H8   C8 #9      N1     5   22   43    0     115.687      3.559      0.003      0.002      0.100
 C8   C9 #10     C11   22   22    1    0     123.906      5.660      0.010      0.006      0.039
 C11  C9 #10     C8     1   22   22    0     123.906      5.660      0.008      0.022      0.199
 C8   C9 #10     N1    22   22   43    5      59.278     -2.258      0.010     -0.017      0.300
 N1   C9 #10     C8    43   22   22    5      59.278     -2.258      0.007     -0.012      0.300
 C8   C9 #10     H9    22   22    5    0     117.057     -0.818      0.010     -0.002      0.108
 H9   C9 #10     C8     5   22   22    0     117.057     -0.818      0.001      0.000      0.181
 C11  C9 #10     N1     1   22   43    0     116.834      1.935      0.008      0.011      0.300
 N1   C9 #10     C11   43   22    1    0     116.834      1.935      0.007      0.011      0.300
 C11  C9 #10     H9     1   22    5    0     112.629      0.841      0.008      0.001      0.067
 H9   C9 #10     C11    5   22    1    0     112.629      0.841      0.001      0.000      0.174
 N1   C9 #10     H9    43   22    5    0     116.943      4.815      0.007      0.026      0.300
 H9   C9 #10     N1     5   22   43    0     116.943      4.815      0.001      0.001      0.100
 C8   C10 #11    O3    22    1    6    0     109.227      0.314      0.007      0.002      0.300
 O3   C10 #11    C8     6    1   22    0     109.227      0.314      0.004      0.001      0.300
 C8   C10 #11    H10   22    1    5    0     113.112      2.732      0.007      0.013      0.267
 H10  C10 #11    C8     5    1   22    0     113.112      2.732      0.001      0.000      0.055
 C8   C10 #11    H11   22    1    5    0     110.131     -0.249      0.007     -0.001      0.267
 H11  C10 #11    C8     5    1   22    0     110.131     -0.249      0.001      0.000      0.055
 O3   C10 #11    H10    6    1    5    0     107.973     -0.604      0.004     -0.003      0.436
 H10  C10 #11    O3     5    1    6    0     107.973     -0.604      0.001      0.000      0.013
 O3   C10 #11    H11    6    1    5    0     108.082     -0.495      0.004     -0.002      0.436
 H11  C10 #11    O3     5    1    6    0     108.082     -0.495      0.001      0.000      0.013
 H10  C10 #11    H11    5    1    5    0     108.174     -0.662      0.001      0.000      0.115
 H11  C10 #11    H10    5    1    5    0     108.174     -0.662      0.001      0.000      0.115
 C9   C11 #12    O4    22    1    6    0     109.579      0.666      0.008      0.004      0.300
 O4   C11 #12    C9     6    1   22    0     109.579      0.666      0.006      0.003      0.300
 C9   C11 #12    H12   22    1    5    0     112.523      2.143      0.008      0.011      0.267
 H12  C11 #12    C9     5    1   22    0     112.523      2.143      0.001      0.000      0.055
 C9   C11 #12    H13   22    1    5    0     110.596      0.216      0.008      0.001      0.267
 H13  C11 #12    C9     5    1   22    0     110.596      0.216      0.001      0.000      0.055
 O4   C11 #12    H12    6    1    5    0     107.415     -1.162      0.006     -0.008      0.436
 H12  C11 #12    O4     5    1    6    0     107.415     -1.162      0.001      0.000      0.013
 O4   C11 #12    H13    6    1    5    0     108.490     -0.087      0.006     -0.001      0.436
 H13  C11 #12    O4     5    1    6    0     108.490     -0.087      0.001      0.000      0.013
 H12  C11 #12    H13    5    1    5    0     108.108     -0.728      0.001      0.000      0.115
 H13  C11 #12    H12    5    1    5    0     108.108     -0.728      0.001      0.000      0.115
 S1   N1 #13     C8    18   43   22    0     114.881      2.502      0.001      0.002      0.500
 C8   N1 #13     S1    22   43   18    0     114.881      2.502      0.009      0.017      0.300
 S1   N1 #13     C9    18   43   22    0     117.072      4.693      0.001      0.003      0.500
 C9   N1 #13     S1    22   43   18    0     117.072      4.693      0.007      0.026      0.300
 C8   N1 #13     C9    22   43   22    5      61.570      4.538      0.009      0.031      0.300
 C9   N1 #13     C8    22   43   22    5      61.570      4.538      0.007      0.025      0.300
 C10  O3 #16     H14    1    6   21    0     106.824      0.321      0.004      0.001      0.256
 H14  O3 #16     C10   21    6    1    0     106.824      0.321      0.004      0.000      0.143
 C11  O4 #17     H15    1    6   21    0     107.750      1.247      0.006      0.005      0.256
 H15  O4 #17     C11   21    6    1    0     107.750      1.247      0.000      0.000      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4295


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #8         37 37 37  1        -2.329       0.005      0.040
 C2   C1   C7   C6 #7         37 37  1 37         2.351       0.005      0.040
 C6   C1   C7   C2 #3         37 37  1 37        -2.350       0.005      0.040
 C1   C2   C3   H1 #18        37 37 37  5         0.000       0.000      0.015
 C1   C2   H1   C3 #4         37 37  5 37         0.000       0.000      0.015
 C3   C2   H1   C1 #2         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5         0.208       0.000      0.015
 C2   C3   H2   C4 #5         37 37  5 37        -0.209       0.000      0.015
 C4   C3   H2   C2 #3         37 37  5 37         0.212       0.000      0.015
 S1   C4   C3   C5 #6         18 37 37 37         0.641       0.000      0.035
 S1   C4   C5   C3 #4         18 37 37 37        -0.635       0.000      0.035
 C3   C4   C5   S1 #1         37 37 37 18         0.645       0.000      0.035
 C4   C5   C6   H3 #20        37 37 37  5        -0.184       0.000      0.015
 C4   C5   H3   C6 #7         37 37  5 37         0.186       0.000      0.015
 C6   C5   H3   C4 #5         37 37  5 37        -0.184       0.000      0.015
 C1   C6   C5   H4 #21        37 37 37  5         0.130       0.000      0.015
 C1   C6   H4   C5 #6         37 37  5 37        -0.129       0.000      0.015
 C5   C6   H4   C1 #2         37 37  5 37         0.128       0.000      0.015
 S1   N1   C8   C9 #10        18 43 22 22       -56.444       0.000      0.000
 S1   N1   C9   C8 #9         18 43 22 22        58.104       0.000      0.000
 C8   N1   C9   S1 #1         22 43 22 18       -59.279       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0155


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C4 #5      C3 #4      C2       18  37  37  37     0    -179.724     0.000   0.000   7.000   0.000
 S1   C4 #5      C3 #4      H2       18  37  37   5     0       0.033     0.000   0.000   7.000   0.000
 S1   C4 #5      C5 #6      C6       18  37  37  37     0     179.814     0.000   0.000   7.000   0.000
 S1   C4 #5      C5 #6      H3       18  37  37   5     0      -0.400     0.000   0.000   7.000   0.000
 S1   N1 #13     C8 #9      C9       18  43  22  22     0     108.626     0.271   0.000   0.000   0.297
 S1   N1 #13     C8 #9      C10      18  43  22   1     0    -134.959     0.254   0.000   0.000   0.297
 S1   N1 #13     C8 #9      H8       18  43  22   5     0       0.001     0.297   0.000   0.000   0.297
 S1   N1 #13     C9 #10     C8       18  43  22  22     0    -105.106     0.254   0.000   0.000   0.297
 S1   N1 #13     C9 #10     C11      18  43  22   1     0     139.644     0.225   0.000   0.000   0.297
 S1   N1 #13     C9 #10     H9       18  43  22   5     0       1.842     0.296   0.000   0.000   0.297
 C1   C2 #3      C3 #4      C4       37  37  37  37     0      -0.448     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H2       37  37  37   5     0     179.792     0.000   0.000   7.000   0.000
 C1   C6 #7      C5 #6      C4       37  37  37  37     0       0.282     0.000   0.000   7.000   0.000
 C1   C6 #7      C5 #6      H3       37  37  37   5     0    -179.506     0.001   0.000   7.000   0.000
 C2   C1 #2      C6 #7      C5       37  37  37  37     0      -1.182     0.003   0.000   7.000   0.000
 C2   C1 #2      C6 #7      H4       37  37  37   5     0     178.968     0.002   0.000   7.000   0.000
 C2   C1 #2      C7 #8      H5       37  37   1   5     0      31.853     0.060   0.000  -0.420   0.391
 C2   C1 #2      C7 #8      H6       37  37   1   5     0     150.865     0.087   0.000  -0.420   0.391
 C2   C1 #2      C7 #8      H7       37  37   1   5     0     -88.640    -0.238   0.000  -0.420   0.391
 C2   C3 #4      C4 #5      C5       37  37  37  37     0      -0.470     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C6       37  37  37  37     0       1.266     0.003   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C7       37  37  37   1     0     178.569     0.004   0.000   7.000   0.000
 C3   C4 #5      S1 #1      N1       37  37  18  43     0    -117.388    -1.680   0.228  -1.741  -0.371
 C3   C4 #5      S1 #1      O1       37  37  18  32     0      -5.277    -0.779  -0.173  -0.965  -0.610
 C3   C4 #5      S1 #1      O2       37  37  18  32     0     127.314    -1.232  -0.173  -0.965  -0.610
 C3   C4 #5      C5 #6      C6       37  37  37  37     0       0.552     0.001   0.000   7.000   0.000
 C3   C4 #5      C5 #6      H3       37  37  37   5     0    -179.662     0.000   0.000   7.000   0.000
 C4   S1 #1      N1 #13     C8       37  18  43  22     0     172.294     0.014   0.000   0.000   0.350
 C4   S1 #1      N1 #13     C9       37  18  43  22     0    -118.336     0.349   0.000   0.000   0.350
 C4   C3 #4      C2 #3      H1       37  37  37   5     0     179.581     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H4       37  37  37   5     0    -179.866     0.000   0.000   7.000   0.000
 C5   C4 #5      S1 #1      N1       37  37  18  43     0      63.347    -1.228   0.228  -1.741  -0.371
 C5   C4 #5      S1 #1      O1       37  37  18  32     0     175.458    -0.015  -0.173  -0.965  -0.610
 C5   C4 #5      S1 #1      O2       37  37  18  32     0     -51.951    -0.765  -0.173  -0.965  -0.610
 C5   C4 #5      C3 #4      H2       37  37  37   5     0     179.287     0.001   0.000   7.000   0.000
 C5   C6 #7      C1 #2      C7       37  37  37   1     0    -178.485     0.005   0.000   7.000   0.000
 C6   C1 #2      C2 #3      H1       37  37  37   5     0    -178.763     0.003   0.000   7.000   0.000
 C6   C1 #2      C7 #8      H5       37  37   1   5     0    -150.869     0.087   0.000  -0.420   0.391
 C6   C1 #2      C7 #8      H6       37  37   1   5     0     -31.857     0.060   0.000  -0.420   0.391
 C6   C1 #2      C7 #8      H7       37  37   1   5     0      88.637    -0.238   0.000  -0.420   0.391
 C7   C1 #2      C2 #3      H1        1  37  37   5     0      -1.461     0.005   0.000   7.000   0.000
 C7   C1 #2      C6 #7      H4        1  37  37   5     0       1.665     0.006   0.000   7.000   0.000
 C8   C9 #10     C11 #12    O4       22  22   1   6     0    -157.592     0.072   0.000   0.000   0.236
 C8   C9 #10     C11 #12    H12      22  22   1   5     0     -38.162     0.069   0.000   0.000   0.236
 C8   C9 #10     C11 #12    H13      22  22   1   5     0      82.854     0.075   0.000   0.000   0.236
 C8   C10 #11    O3 #16     H14      22   1   6  21     0     -50.433     0.012   0.000   0.000   0.200
 C8   N1 #13     S1 #1      O1       22  43  18  32     0      59.149     0.000   0.000   0.000   0.350
 C8   N1 #13     S1 #1      O2       22  43  18  32     0     -74.138     0.046   0.000   0.000   0.350
 C8   N1 #13     C9 #10     C11      22  43  22   1     0    -115.250     0.292   0.000   0.000   0.297
 C8   N1 #13     C9 #10     H9       22  43  22   5     0     106.948     0.264   0.000   0.000   0.297
 C9   C8 #9      C10 #11    O3       22  22   1   6     0     152.993     0.100   0.000   0.000   0.236
 C9   C8 #9      C10 #11    H10      22  22   1   5     0      32.717     0.101   0.000   0.000   0.236
 C9   C8 #9      C10 #11    H11      22  22   1   5     0     -88.456     0.108   0.000   0.000   0.236
 C9   C11 #12    O4 #17     H15      22   1   6  21     0     -66.581     0.006   0.000   0.000   0.200
 C9   N1 #13     S1 #1      O1       22  43  18  32     0     128.520     0.333   0.000   0.000   0.350
 C9   N1 #13     S1 #1      O2       22  43  18  32     0      -4.767     0.345   0.000   0.000   0.350
 C9   N1 #13     C8 #9      C10      22  43  22   1     0     116.415     0.294   0.000   0.000   0.297
 C9   N1 #13     C8 #9      H8       22  43  22   5     0    -108.625     0.271   0.000   0.000   0.297
 C10  C8 #9      C9 #10     C11       1  22  22   1     0       1.798     0.235   0.000   0.000   0.236
 C10  C8 #9      C9 #10     N1        1  22  22  43     0    -101.692     0.186   0.000   0.000   0.236
 C10  C8 #9      C9 #10     H9        1  22  22   5     0     151.552     0.108   0.000   0.000   0.236
 C11  C9 #10     C8 #9      N1        1  22  22  43     0     103.490     0.195   0.000   0.000   0.236
 C11  C9 #10     C8 #9      H8        1  22  22   5     0    -151.777     0.107   0.000   0.000   0.236
 N1   C8 #9      C9 #10     H9       43  22  22   5     0    -106.756     0.209   0.000   0.000   0.236
 N1   C8 #9      C10 #11    O3       43  22   1   6     0      84.065     0.082   0.000   0.000   0.236
 N1   C8 #9      C10 #11    H10      43  22   1   5     0     -36.211     0.080   0.000   0.000   0.236
 N1   C8 #9      C10 #11    H11      43  22   1   5     0    -157.384     0.074   0.000   0.000   0.236
 N1   C9 #10     C8 #9      H8       43  22  22   5     0     104.733     0.200   0.000   0.000   0.236
 N1   C9 #10     C11 #12    O4       43  22   1   6     0     -88.068     0.106   0.000   0.000   0.236
 N1   C9 #10     C11 #12    H12      43  22   1   5     0      31.362     0.110   0.000   0.000   0.236
 N1   C9 #10     C11 #12    H13      43  22   1   5     0     152.378     0.103   0.000   0.000   0.236
 O3   C10 #11    C8 #9      H8        6   1  22   5     0     -52.215     0.010   0.000   0.000   0.236
 O4   C11 #12    C9 #10     H9        6   1  22   5     0      51.486     0.012   0.000   0.000   0.236
 H1   C2 #3      C3 #4      H2        5  37  37   5     0      -0.179     0.000   0.000   7.000   0.000
 H3   C5 #6      C6 #7      H4        5  37  37   5     0       0.346     0.000   0.000   7.000   0.000
 H8   C8 #9      C9 #10     H9        5  22  22   5     0      -2.023     0.235   0.000   0.000   0.236
 H8   C8 #9      C10 #11    H10       5  22   1   5     0    -172.491     0.009   0.000   0.000   0.236
 H8   C8 #9      C10 #11    H11       5  22   1   5     0      66.336     0.006   0.000   0.000   0.236
 H9   C9 #10     C11 #12    H12       5  22   1   5     0     170.916     0.013   0.000   0.000   0.236
 H9   C9 #10     C11 #12    H13       5  22   1   5     0     -68.069     0.010   0.000   0.000   0.236
 H10  C10 #11    O3 #16     H14       5   1   6  21     0      72.946     0.171   0.596  -0.276   0.346
 H11  C10 #11    O3 #16     H14       5   1   6  21     0    -170.255     0.018   0.596  -0.276   0.346
 H12  C11 #12    O4 #17     H15       5   1   6  21     0     170.896     0.016   0.596  -0.276   0.346
 H13  C11 #12    O4 #17     H15       5   1   6  21     0      54.258     0.298   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     1.0981


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.369    22.036    52.702   -30.667    17.468    -3.134

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #2      S1 #1       4.569   -0.098    0.033   -0.131  -14.929  4.100  0.133 
 C2 #3      S1 #1       4.050   -0.133    0.156   -0.289  -13.184  4.100  0.133 
 C4 #5      C1 #2       2.794    3.965    5.818   -1.853    0.113  4.193  0.068 
 C5 #6      C2 #3       2.796    3.937    5.782   -1.845    1.969  4.193  0.068 
 C6 #7      S1 #1       4.042   -0.133    0.160   -0.293  -13.210  4.100  0.133 
 C6 #7      C3 #4       2.798    3.917    5.755   -1.839    1.968  4.193  0.068 
 C7 #8      C3 #4       3.804   -0.050    0.158   -0.209   -1.391  4.075  0.067 
 C7 #8      C4 #5       4.295   -0.061    0.034   -0.094   -0.099  4.075  0.067 
 C7 #8      C5 #6       3.802   -0.050    0.159   -0.209   -1.392  4.075  0.067 
 C8 #9      C4 #5       4.073   -0.067    0.072   -0.139   -0.020  4.095  0.067 
 C8 #9      C5 #6       4.639   -0.046    0.013   -0.059   -0.382  4.095  0.067 
 C9 #10     C4 #5       3.787   -0.044    0.179   -0.223   -0.021  4.095  0.067 
 C9 #10     C5 #6       3.902   -0.060    0.123   -0.183   -0.454  4.095  0.067 
 C10 #11    S1 #1       3.901   -0.134    0.167   -0.301   34.201  3.968  0.135 
 C11 #12    S1 #1       3.965   -0.135    0.136   -0.270   33.655  3.968  0.135 
 C11 #12    C4 #5       4.593   -0.047    0.014   -0.061   -0.241  4.075  0.067 
 C11 #12    C5 #6       4.333   -0.059    0.030   -0.089   -4.262  4.075  0.067 
 C11 #12    C10 #11     3.184    0.333    0.872   -0.539   10.829  3.938  0.068 
 N1 #13     C3 #4       3.744   -0.043    0.185   -0.229    5.909  4.055  0.068 
 N1 #13     C5 #6       3.199    0.510    1.143   -0.633    6.900  4.055  0.068 
 N1 #13     C6 #7       4.470   -0.053    0.019   -0.072    6.613  4.055  0.068 
 O1 #14     C2 #3       4.330   -0.051    0.020   -0.071    7.391  3.955  0.064 
 O1 #14     C3 #4       2.936    1.146    2.031   -0.885    8.133  3.955  0.064 
 O1 #14     C5 #6       3.898   -0.064    0.077   -0.141    6.150  3.955  0.064 
 O1 #14     C8 #9       3.063    0.394    0.969   -0.575   -1.872  3.823  0.068 
 O1 #14     C9 #10      3.710   -0.066    0.100   -0.166   -1.550  3.823  0.068 
 O1 #14     C10 #11     3.976   -0.064    0.038   -0.102  -20.107  3.795  0.069 
 O2 #15     C3 #4       3.725   -0.053    0.137   -0.190    6.432  3.955  0.064 
 O2 #15     C5 #6       3.113    0.500    1.107   -0.608    7.676  3.955  0.064 
 O2 #15     C6 #7       4.440   -0.046    0.014   -0.060    7.210  3.955  0.064 
 O2 #15     C8 #9       3.261    0.096    0.480   -0.384   -1.760  3.823  0.068 
 O2 #15     C9 #10      2.878    1.013    1.872   -0.859   -1.991  3.823  0.068 
 O2 #15     C11 #12     4.152   -0.055    0.021   -0.077  -19.262  3.795  0.069 
 O3 #16     S1 #1       4.136   -0.109    0.045   -0.155  -78.061  3.807  0.133 
 O3 #16     C9 #10      3.773   -0.067    0.073   -0.141   -1.595  3.799  0.067 
 O3 #16     N1 #13      3.154    0.141    0.574   -0.433   31.717  3.742  0.071 
 O3 #16     O1 #14      3.706   -0.073    0.051   -0.124   39.081  3.590  0.076 
 O4 #17     S1 #1       4.284   -0.094    0.029   -0.123  -75.387  3.807  0.133 
 O4 #17     C4 #5       4.483   -0.042    0.011   -0.053    0.448  3.936  0.063 
 O4 #17     C5 #6       3.805   -0.060    0.096   -0.156    8.787  3.936  0.063 
 O4 #17     C8 #9       3.790   -0.067    0.069   -0.136   -1.588  3.799  0.067 
 O4 #17     N1 #13      3.215    0.077    0.459   -0.382   31.119  3.742  0.071 
 H1 #18     C4 #5       3.395   -0.003    0.098   -0.101   -0.098  3.793  0.025 
 H1 #18     C5 #6       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H1 #18     C6 #7       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H1 #18     C7 #8       2.731    0.374    0.709   -0.335    1.928  3.599  0.028 
 H2 #19     S1 #1       2.909    0.333    0.799   -0.467   18.268  3.643  0.054 
 H2 #19     C1 #2       3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H2 #19     C5 #6       3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H2 #19     C6 #7       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #19     O1 #14      2.532    0.520    0.957   -0.437  -12.540  3.368  0.034 
 H2 #19     H1 #18      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 H3 #20     S1 #1       2.884    0.384    0.877   -0.493   18.422  3.643  0.054 
 H3 #20     C1 #2       3.410   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H3 #20     C2 #3       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H3 #20     C3 #4       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H3 #20     C9 #10      3.321   -0.014    0.085   -0.099    0.532  3.633  0.027 
 H3 #20     C11 #12     3.612   -0.028    0.027   -0.055    5.101  3.599  0.028 
 H3 #20     N1 #13      3.039    0.042    0.209   -0.167   -9.674  3.563  0.030 
 H3 #20     O2 #15      2.904    0.033    0.214   -0.181  -10.962  3.368  0.034 
 H3 #20     O4 #17      2.899    0.019    0.192   -0.172  -11.486  3.325  0.035 
 H4 #21     C2 #3       3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #21     C3 #4       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H4 #21     C4 #5       3.396   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H4 #21     C7 #8       2.732    0.373    0.708   -0.335    1.927  3.599  0.028 
 H4 #21     H3 #20      2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 H5 #22     C2 #3       2.676    0.798    1.265   -0.468    0.000  3.793  0.025 
 H5 #22     C3 #4       4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H5 #22     C6 #7       3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H5 #22     H1 #18      2.488    0.050    0.187   -0.137    0.000  2.970  0.022 
 H6 #23     C2 #3       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H6 #23     C5 #6       4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H6 #23     C6 #7       2.676    0.799    1.267   -0.468    0.000  3.793  0.025 
 H6 #23     H4 #21      2.488    0.050    0.187   -0.137    0.000  2.970  0.022 
 H7 #24     C2 #3       3.022    0.157    0.372   -0.215    0.000  3.793  0.025 
 H7 #24     C6 #7       3.021    0.157    0.372   -0.215    0.000  3.793  0.025 
 H7 #24     H1 #18      3.139   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H7 #24     H4 #21      3.140   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H8 #25     S1 #1       2.726    0.869    1.578   -0.708   12.981  3.643  0.054 
 H8 #25     C11 #12     3.557   -0.028    0.033   -0.061    2.589  3.599  0.028 
 H8 #25     O1 #14      2.796    0.099    0.330   -0.231   -7.583  3.368  0.034 
 H8 #25     O2 #15      3.088   -0.019    0.102   -0.121   -6.879  3.368  0.034 
 H8 #25     O3 #16      2.608    0.290    0.631   -0.341   -6.372  3.325  0.035 
 H9 #26     S1 #1       2.799    0.607    1.206   -0.599   12.650  3.643  0.054 
 H9 #26     C4 #5       3.962   -0.023    0.014   -0.037   -0.074  3.793  0.025 
 H9 #26     C5 #6       3.999   -0.022    0.012   -0.035   -1.230  3.793  0.025 
 H9 #26     C10 #11     3.551   -0.028    0.033   -0.061    2.593  3.599  0.028 
 H9 #26     O2 #15      2.390    1.049    1.682   -0.632   -8.847  3.368  0.034 
 H9 #26     O4 #17      2.610    0.286    0.626   -0.339   -6.367  3.325  0.035 
 H9 #26     H8 #25      2.511    0.039    0.168   -0.129    0.973  2.970  0.022 
 H10 #27    C9 #10      2.854    0.220    0.483   -0.263    0.000  3.633  0.027 
 H10 #27    C11 #12     2.910    0.138    0.361   -0.223    0.000  3.599  0.028 
 H10 #27    N1 #13      2.677    0.452    0.830   -0.378    0.000  3.563  0.030 
 H10 #27    H8 #25      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H11 #28    C9 #10      3.152    0.020    0.158   -0.138    0.000  3.633  0.027 
 H11 #28    C11 #12     3.530   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H11 #28    N1 #13      3.409   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H11 #28    H8 #25      2.539    0.028    0.147   -0.120    0.000  2.970  0.022 
 H12 #29    C8 #9       2.858    0.216    0.477   -0.261    0.000  3.633  0.027 
 H12 #29    C10 #11     2.931    0.120    0.333   -0.213    0.000  3.599  0.028 
 H12 #29    N1 #13      2.666    0.478    0.867   -0.389    0.000  3.563  0.030 
 H12 #29    H9 #26      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H12 #29    H10 #27     2.304    0.209    0.433   -0.224    0.000  2.970  0.022 
 H13 #30    C8 #9       3.111    0.034    0.184   -0.151    0.000  3.633  0.027 
 H13 #30    C10 #11     3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H13 #30    N1 #13      3.408   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H13 #30    H9 #26      2.556    0.022    0.136   -0.114    0.000  2.970  0.022 
 H14 #31    S1 #1       3.536   -0.056    0.027   -0.084   53.600  3.305  0.065 
 H14 #31    C8 #9       2.448    0.585    1.037   -0.452    1.436  3.299  0.033 
 H14 #31    H8 #25      2.709   -0.020    0.031   -0.051    4.814  2.792  0.021 
 H14 #31    H10 #27     2.357    0.040    0.167   -0.127    0.000  2.792  0.021 
 H14 #31    H11 #28     2.837   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H15 #32    C9 #10      2.593    0.261    0.573   -0.312    1.357  3.299  0.033 
 H15 #32    H9 #26      2.414    0.018    0.127   -0.109    5.391  2.792  0.021 
 H15 #32    H12 #29     2.837   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H15 #32    H13 #30     2.256    0.105    0.274   -0.169    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIFYUS

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    N1 #3        55    N2 #4         8
 N3 #5        55    C1 #6        57    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19       36    H7 #20       23
 H8 #21       36    O1B #22      32    H5B #23       5    H7B #24      23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    N1 #3       NCN+   N2 #4       NR  
 N3 #5       NCN+   C1 #6       CNN+   C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HNN+   H7 #20      HNR 
 H8 #21      HNN+   O1B #22     O2S    H5B #23     HC     H7B #24     HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.667    O1 #2     -0.650    N1 #3     -0.662    N2 #4     -0.990
 N3 #5     -0.653    C1 #6      0.604    C2 #7     -0.150    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11     0.349    C7 #12    -0.009
 C8 #13     0.375    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.000    H6 #19     0.450    H7 #20     0.360
 H8 #21     0.450    O1B #22   -0.650    H5B #23    0.000    H7B #24    0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.500    N2 #4      0.000
 N3 #5      0.500    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    O1B #22    0.000    H5B #23    0.000    H7B #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -80.05364
 
 Bond Stretching          2.64780
 Angle Bending            8.25968
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.16566
 Bond Torsion
     Rotatable Bonds     -1.23422
     Ring Bonds          -5.03210
     Total Torsion       -6.26632
 Nonbonded
     vdW Repulsion       43.22123
     vdW Attraction     -23.13964
     Net vdW             20.08160
 Electrostatic         -104.61075
 
     RMS gradient =  2.59E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.446    1.450   -0.004     0.015    10.748
 S1 #1      N1 #3         18   55     0      1.596    1.628   -0.032     0.345     4.432
 S1 #1      C7 #12        18   37     0      1.745    1.770   -0.025     0.157     3.281
 S1 #1      O1B #22       18   32     0      1.446    1.450   -0.004     0.015    10.748
 N1 #3      C1 #6         55   57     0      1.308    1.319   -0.011     0.069     7.227
 N1 #3      H8 #21        55   36     0      1.007    1.014   -0.007     0.027     6.744
 N2 #4      C8 #13         8    1     0      1.456    1.451    0.005     0.008     5.084
 N2 #4      H7 #20         8   23     0      1.017    1.019   -0.002     0.002     6.490
 N2 #4      H7B #24        8   23     0      1.017    1.019   -0.002     0.002     6.490
 N3 #5      C1 #6         55   57     0      1.323    1.319    0.004     0.008     7.227
 N3 #5      C6 #11        55   37     0      1.361    1.352    0.009     0.040     6.615
 N3 #5      H6 #19        55   36     0      1.020    1.014    0.006     0.015     6.744
 C1 #6      C8 #13        57    1     0      1.512    1.461    0.051     0.785     4.669
 C2 #7      C3 #8         37   37     0      1.400    1.374    0.026     0.253     5.573
 C2 #7      C6 #11        37   37     0      1.401    1.374    0.027     0.276     5.573
 C2 #7      H1 #14        37    5     0      1.088    1.084    0.004     0.007     5.306
 C3 #8      C4 #9         37   37     0      1.393    1.374    0.019     0.140     5.573
 C3 #8      H2 #15        37    5     0      1.090    1.084    0.006     0.013     5.306
 C4 #9      C5 #10        37   37     0      1.391    1.374    0.017     0.111     5.573
 C4 #9      H3 #16        37    5     0      1.090    1.084    0.006     0.012     5.306
 C5 #10     C7 #12        37   37     0      1.400    1.374    0.026     0.266     5.573
 C5 #10     H4 #17        37    5     0      1.090    1.084    0.006     0.012     5.306
 C6 #11     C7 #12        37   37     0      1.386    1.374    0.012     0.060     5.573
 C8 #13     H5 #18         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #13     H5B #23        1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     2.6478


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   55    0     108.734    112.548     -3.814      0.494      1.509
 O1   S1 #1      C7    32   18   37    0     106.194    105.280      0.914      0.027      1.497
 O1   S1 #1      O1B   32   18   32    0     120.856    120.924     -0.068      0.000      1.569
 N1   S1 #1      C7    55   18   37    0     104.990    100.926      4.064      0.492      1.397
 N1   S1 #1      O1B   55   18   32    0     108.734    112.548     -3.814      0.494      1.509
 C7   S1 #1      O1B   37   18   32    0     106.194    105.280      0.914      0.027      1.497
 S1   N1 #3      C1    18   55   57    0     124.160    122.320      1.840      0.077      1.054
 S1   N1 #3      H8    18   55   36    0     117.312    125.000     -7.688      0.789      0.578
 C1   N1 #3      H8    57   55   36    0     118.529    119.499     -0.970      0.014      0.663
 C8   N2 #4      H7     1    8   23    0     116.328    109.062      7.266      0.838      0.763
 C8   N2 #4      H7B    1    8   23    0     116.328    109.062      7.266      0.838      0.763
 H7   N2 #4      H7B   23    8   23    0     113.617    105.998      7.619      0.717      0.595
 C1   N3 #5      C6    57   55   37    0     122.370    115.816      6.554      0.997      1.110
 C1   N3 #5      H6    57   55   36    0     118.568    119.499     -0.931      0.013      0.663
 C6   N3 #5      H6    37   55   36    0     119.062    120.405     -1.343      0.025      0.623
 N1   C1 #6      N3    55   57   55    0     126.333    126.476     -0.143      0.000      0.855
 N1   C1 #6      C8    55   57    1    0     116.359    117.865     -1.506      0.051      1.017
 N3   C1 #6      C8    55   57    1    0     117.308    117.865     -0.557      0.007      1.017
 C3   C2 #7      C6    37   37   37    0     120.967    119.977      0.990      0.014      0.669
 C3   C2 #7      H1    37   37    5    0     118.004    120.571     -2.567      0.083      0.563
 C6   C2 #7      H1    37   37    5    0     121.028    120.571      0.457      0.003      0.563
 C2   C3 #8      C4    37   37   37    0     120.213    119.977      0.236      0.001      0.669
 C2   C3 #8      H2    37   37    5    0     120.126    120.571     -0.445      0.002      0.563
 C4   C3 #8      H2    37   37    5    0     119.661    120.571     -0.910      0.010      0.563
 C3   C4 #9      C5    37   37   37    0     119.688    119.977     -0.289      0.001      0.669
 C3   C4 #9      H3    37   37    5    0     120.051    120.571     -0.520      0.003      0.563
 C5   C4 #9      H3    37   37    5    0     120.261    120.571     -0.310      0.001      0.563
 C4   C5 #10     C7    37   37   37    0     119.138    119.977     -0.839      0.010      0.669
 C4   C5 #10     H4    37   37    5    0     119.747    120.571     -0.824      0.008      0.563
 C7   C5 #10     H4    37   37    5    0     121.116    120.571      0.545      0.004      0.563
 N3   C6 #11     C2    55   37   37    0     118.370    120.163     -1.793      0.071      1.002
 N3   C6 #11     C7    55   37   37    0     124.072    120.163      3.909      0.327      1.002
 C2   C6 #11     C7    37   37   37    0     117.558    119.977     -2.419      0.087      0.669
 S1   C7 #12     C5    18   37   37    0     119.489    113.991      5.498      0.656      1.029
 S1   C7 #12     C6    18   37   37    0     118.075    113.991      4.084      0.366      1.029
 C5   C7 #12     C6    37   37   37    0     122.436    119.977      2.459      0.087      0.669
 N2   C8 #13     C1     8    1   57    0     117.653    114.266      3.387      0.255      1.038
 N2   C8 #13     H5     8    1    5    0     108.066    110.297     -2.231      0.072      0.653
 N2   C8 #13     H5B    8    1    5    0     108.066    110.297     -2.231      0.072      0.653
 C1   C8 #13     H5    57    1    5    0     107.994    110.420     -2.426      0.082      0.626
 C1   C8 #13     H5B   57    1    5    0     107.994    110.420     -2.426      0.082      0.626
 H5   C8 #13     H5B    5    1    5    0     106.554    108.836     -2.282      0.060      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.2597


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1    32   18   55    0     108.734     -3.814     -0.004      0.013      0.300
 N1   S1 #1      O1    55   18   32    0     108.734     -3.814     -0.032      0.092      0.300
 O1   S1 #1      C7    32   18   37    0     106.194      0.914     -0.004     -0.003      0.300
 C7   S1 #1      O1    37   18   32    0     106.194      0.914     -0.025     -0.017      0.300
 O1   S1 #1      O1B   32   18   32    0     120.856     -0.068     -0.004      0.000      0.404
 O1B  S1 #1      O1    32   18   32    0     120.856     -0.068     -0.004      0.000      0.404
 N1   S1 #1      C7    55   18   37    0     104.990      4.064     -0.032     -0.098      0.300
 C7   S1 #1      N1    37   18   55    0     104.990      4.064     -0.025     -0.077      0.300
 N1   S1 #1      O1B   55   18   32    0     108.734     -3.814     -0.032      0.092      0.300
 O1B  S1 #1      N1    32   18   55    0     108.734     -3.814     -0.004      0.013      0.300
 C7   S1 #1      O1B   37   18   32    0     106.194      0.914     -0.025     -0.017      0.300
 O1B  S1 #1      C7    32   18   37    0     106.194      0.914     -0.004     -0.003      0.300
 S1   N1 #3      C1    18   55   57    0     124.160      1.840     -0.032     -0.074      0.500
 C1   N1 #3      S1    57   55   18    0     124.160      1.840     -0.011     -0.016      0.300
 S1   N1 #3      H8    18   55   36    0     117.312     -7.688     -0.032      0.215      0.350
 H8   N1 #3      S1    36   55   18    0     117.312     -7.688     -0.007      0.007      0.050
 C1   N1 #3      H8    57   55   36    0     118.529     -0.970     -0.011      0.002      0.080
 H8   N1 #3      C1    36   55   57    0     118.529     -0.970     -0.007      0.002      0.093
 C8   N2 #4      H7     1    8   23    0     116.328      7.266      0.005      0.027      0.309
 H7   N2 #4      C8    23    8    1    0     116.328      7.266     -0.002     -0.006      0.135
 C8   N2 #4      H7B    1    8   23    0     116.328      7.266      0.005      0.027      0.309
 H7B  N2 #4      C8    23    8    1    0     116.328      7.266     -0.002     -0.006      0.135
 H7   N2 #4      H7B   23    8   23    0     113.617      7.619     -0.002     -0.008      0.190
 H7B  N2 #4      H7    23    8   23    0     113.617      7.619     -0.002     -0.008      0.190
 C1   N3 #5      C6    57   55   37    0     122.370      6.554      0.004      0.020      0.300
 C6   N3 #5      C1    37   55   57    0     122.370      6.554      0.009      0.046      0.300
 C1   N3 #5      H6    57   55   36    0     118.568     -0.931      0.004     -0.001      0.080
 H6   N3 #5      C1    36   55   57    0     118.568     -0.931      0.006     -0.001      0.093
 C6   N3 #5      H6    37   55   36    0     119.062     -1.343      0.009     -0.009      0.300
 H6   N3 #5      C6    36   55   37    0     119.062     -1.343      0.006     -0.002      0.100
 N1   C1 #6      N3    55   57   55    0     126.333     -0.143     -0.011      0.001      0.125
 N3   C1 #6      N1    55   57   55    0     126.333     -0.143      0.004      0.000      0.125
 N1   C1 #6      C8    55   57    1    0     116.359     -1.506     -0.011      0.013      0.300
 C8   C1 #6      N1     1   57   55    0     116.359     -1.506      0.051     -0.058      0.300
 N3   C1 #6      C8    55   57    1    0     117.308     -0.557      0.004     -0.002      0.300
 C8   C1 #6      N3     1   57   55    0     117.308     -0.557      0.051     -0.021      0.300
 C3   C2 #7      C6    37   37   37    0     120.967      0.990      0.026     -0.026     -0.411
 C6   C2 #7      C3    37   37   37    0     120.967      0.990      0.027     -0.028     -0.411
 C3   C2 #7      H1    37   37    5    0     118.004     -2.567      0.026     -0.042      0.250
 H1   C2 #7      C3     5   37   37    0     118.004     -2.567      0.004     -0.008      0.279
 C6   C2 #7      H1    37   37    5    0     121.028      0.457      0.027      0.008      0.250
 H1   C2 #7      C6     5   37   37    0     121.028      0.457      0.004      0.001      0.279
 C2   C3 #8      C4    37   37   37    0     120.213      0.236      0.026     -0.006     -0.411
 C4   C3 #8      C2    37   37   37    0     120.213      0.236      0.019     -0.005     -0.411
 C2   C3 #8      H2    37   37    5    0     120.126     -0.445      0.026     -0.007      0.250
 H2   C3 #8      C2     5   37   37    0     120.126     -0.445      0.006     -0.002      0.279
 C4   C3 #8      H2    37   37    5    0     119.661     -0.910      0.019     -0.011      0.250
 H2   C3 #8      C4     5   37   37    0     119.661     -0.910      0.006     -0.004      0.279
 C3   C4 #9      C5    37   37   37    0     119.688     -0.289      0.019      0.006     -0.411
 C5   C4 #9      C3    37   37   37    0     119.688     -0.289      0.017      0.005     -0.411
 C3   C4 #9      H3    37   37    5    0     120.051     -0.520      0.019     -0.006      0.250
 H3   C4 #9      C3     5   37   37    0     120.051     -0.520      0.006     -0.002      0.279
 C5   C4 #9      H3    37   37    5    0     120.261     -0.310      0.017     -0.003      0.250
 H3   C4 #9      C5     5   37   37    0     120.261     -0.310      0.006     -0.001      0.279
 C4   C5 #10     C7    37   37   37    0     119.138     -0.839      0.017      0.015     -0.411
 C7   C5 #10     C4    37   37   37    0     119.138     -0.839      0.026      0.023     -0.411
 C4   C5 #10     H4    37   37    5    0     119.747     -0.824      0.017     -0.009      0.250
 H4   C5 #10     C4     5   37   37    0     119.747     -0.824      0.006     -0.003      0.279
 C7   C5 #10     H4    37   37    5    0     121.116      0.545      0.026      0.009      0.250
 H4   C5 #10     C7     5   37   37    0     121.116      0.545      0.006      0.002      0.279
 N3   C6 #11     C2    55   37   37    0     118.370     -1.793      0.009     -0.012      0.300
 C2   C6 #11     N3    37   37   55    0     118.370     -1.793      0.027     -0.036      0.300
 N3   C6 #11     C7    55   37   37    0     124.072      3.909      0.009      0.027      0.300
 C7   C6 #11     N3    37   37   55    0     124.072      3.909      0.012      0.036      0.300
 C2   C6 #11     C7    37   37   37    0     117.558     -2.419      0.027      0.067     -0.411
 C7   C6 #11     C2    37   37   37    0     117.558     -2.419      0.012      0.031     -0.411
 S1   C7 #12     C5    18   37   37    0     119.489      5.498     -0.025     -0.174      0.500
 C5   C7 #12     S1    37   37   18    0     119.489      5.498      0.026      0.110      0.300
 S1   C7 #12     C6    18   37   37    0     118.075      4.084     -0.025     -0.129      0.500
 C6   C7 #12     S1    37   37   18    0     118.075      4.084      0.012      0.038      0.300
 C5   C7 #12     C6    37   37   37    0     122.436      2.459      0.026     -0.067     -0.411
 C6   C7 #12     C5    37   37   37    0     122.436      2.459      0.012     -0.031     -0.411
 N2   C8 #13     C1     8    1   57    0     117.653      3.387      0.005      0.012      0.300
 C1   C8 #13     N2    57    1    8    0     117.653      3.387      0.051      0.130      0.300
 N2   C8 #13     H5     8    1    5    0     108.066     -2.231      0.005     -0.010      0.358
 H5   C8 #13     N2     5    1    8    0     108.066     -2.231      0.003     -0.001      0.027
 N2   C8 #13     H5B    8    1    5    0     108.066     -2.231      0.005     -0.010      0.358
 H5B  C8 #13     N2     5    1    8    0     108.066     -2.231      0.003     -0.001      0.027
 C1   C8 #13     H5    57    1    5    0     107.994     -2.426      0.051     -0.093      0.300
 H5   C8 #13     C1     5    1   57    0     107.994     -2.426      0.003     -0.002      0.100
 C1   C8 #13     H5B   57    1    5    0     107.994     -2.426      0.051     -0.093      0.300
 H5B  C8 #13     C1     5    1   57    0     107.994     -2.426      0.003     -0.002      0.100
 H5   C8 #13     H5B    5    1    5    0     106.554     -2.282      0.003     -0.002      0.115
 H5B  C8 #13     H5     5    1    5    0     106.554     -2.282      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1657


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C1   H8 #21        18 55 57 36         0.000       0.000      0.020
 S1   N1   H8   C1 #6         18 55 36 57         0.000       0.000      0.020
 C1   N1   H8   S1 #1         57 55 36 18         0.000       0.000      0.020
 C8   N2   H7   H7B #24        1  8 23 23        36.820       0.000      0.000
 C8   N2   H7B  H7 #20         1  8 23 23       -36.820       0.000      0.000
 H7   N2   H7B  C8 #13        23  8 23  1        35.890       0.000      0.000
 C1   N3   C6   H6 #19        57 55 37 36         0.000       0.000      0.020
 C1   N3   H6   C6 #11        57 55 36 37         0.000       0.000      0.020
 C6   N3   H6   C1 #6         37 55 36 57         0.000       0.000      0.020
 N1   C1   N3   C8 #13        55 57 55  1         0.000       0.000      0.080
 N1   C1   C8   N3 #5         55 57  1 55         0.000       0.000      0.080
 N3   C1   C8   N1 #3         55 57  1 55         0.000       0.000      0.080
 C3   C2   C6   H1 #14        37 37 37  5         0.000       0.000      0.015
 C3   C2   H1   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C2   H1   C3 #8         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H2 #15        37 37 37  5         0.000       0.000      0.015
 C2   C3   H2   C4 #9         37 37  5 37         0.000       0.000      0.015
 C4   C3   H2   C2 #7         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H3 #16        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #8         37 37  5 37         0.000       0.000      0.015
 C4   C5   C7   H4 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H4   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C5   H4   C4 #9         37 37  5 37         0.000       0.000      0.015
 N3   C6   C2   C7 #12        55 37 37 37         0.000       0.000      0.035
 N3   C6   C7   C2 #7         55 37 37 37         0.000       0.000      0.035
 C2   C6   C7   N3 #5         37 37 37 55         0.000       0.000      0.035
 S1   C7   C5   C6 #11        18 37 37 37         0.000       0.000      0.035
 S1   C7   C6   C5 #10        18 37 37 37         0.000       0.000      0.035
 C5   C7   C6   S1 #1         37 37 37 18         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      C1 #6      N3       18  55  57  55     0       0.000     0.000   0.000  10.000   0.000
 S1   N1 #3      C1 #6      C8       18  55  57   1     0     180.000     0.000   0.000  10.000   0.000
 S1   C7 #12     C5 #10     C4       18  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C7 #12     C5 #10     H4       18  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 S1   C7 #12     C6 #11     N3       18  37  37  55     0       0.000     0.000   0.000   7.000   0.000
 S1   C7 #12     C6 #11     C2       18  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 O1   S1 #1      N1 #3      C1       32  18  55  57     0     113.308     0.000   0.000   0.000   0.000
 O1   S1 #1      N1 #3      H8       32  18  55  36     0     -66.692     0.000   0.000   0.000   0.000
 O1   S1 #1      C7 #12     C5       32  18  37  37     0      64.913    -0.925  -0.173  -0.965  -0.610
 O1   S1 #1      C7 #12     C6       32  18  37  37     0    -115.087    -1.441  -0.173  -0.965  -0.610
 N1   S1 #1      C7 #12     C5       55  18  37  37     0     180.000     0.000   0.000  -1.200  -0.300
 N1   S1 #1      C7 #12     C6       55  18  37  37     0       0.000    -0.300   0.000  -1.200  -0.300
 N1   C1 #6      N3 #5      C6       55  57  55  37     0       0.000     0.000   0.000  10.000   0.000
 N1   C1 #6      N3 #5      H6       55  57  55  36     0     180.000     0.000   0.273   8.025   0.692
 N1   C1 #6      C8 #13     N2       55  57   1   8     0       0.000     0.000   0.000   0.000   0.000
 N1   C1 #6      C8 #13     H5       55  57   1   5     0    -122.568     0.000   0.000   0.000   0.000
 N1   C1 #6      C8 #13     H5B      55  57   1   5     0     122.567     0.000   0.000   0.000   0.000
 N2   C8 #13     C1 #6      N3        8   1  57  55     0     180.000     0.000   0.000   0.000   0.000
 N3   C1 #6      N1 #3      H8       55  57  55  36     0     180.000     0.000   0.273   8.025   0.692
 N3   C1 #6      C8 #13     H5       55  57   1   5     0      57.432     0.000   0.000   0.000   0.000
 N3   C1 #6      C8 #13     H5B      55  57   1   5     0     -57.433     0.000   0.000   0.000   0.000
 N3   C6 #11     C2 #7      C3       55  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N3   C6 #11     C2 #7      H1       55  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N3   C6 #11     C7 #12     C5       55  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C1   N1 #3      S1 #1      C7       57  55  18  37     0       0.000     0.000   0.000   0.000   0.000
 C1   N1 #3      S1 #1      O1B      57  55  18  32     0    -113.308     0.000   0.000   0.000   0.000
 C1   N3 #5      C6 #11     C2       57  55  37  37     0     180.000     0.000   0.000   4.800   0.000
 C1   N3 #5      C6 #11     C7       57  55  37  37     0       0.000     0.000   0.000   4.800   0.000
 C1   C8 #13     N2 #4      H7       57   1   8  23     0      69.018    -0.234   0.000  -0.300   0.500
 C1   C8 #13     N2 #4      H7B      57   1   8  23     0     -69.018    -0.234   0.000  -0.300   0.500
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C6 #11     N3 #5      H6       37  37  55  36     0       0.000     0.000   0.000   4.800   0.000
 C2   C6 #11     C7 #12     C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #7      C6 #11     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H1       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C5 #10     C7 #12     C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C7 #12     S1 #1      O1B      37  37  18  32     0     -64.913    -0.925  -0.173  -0.965  -0.610
 C6   N3 #5      C1 #6      C8       37  55  57   1     0     180.000     0.000   0.000  10.000   0.000
 C6   C2 #7      C3 #8      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C7 #12     S1 #1      O1B      37  37  18  32     0     115.087    -1.441  -0.173  -0.965  -0.610
 C6   C7 #12     C5 #10     H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   S1 #1      N1 #3      H8       37  18  55  36     0     180.000     0.000   0.000   0.000   0.000
 C7   C5 #10     C4 #9      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C6 #11     N3 #5      H6       37  37  55  36     0     180.000     0.000   0.000   4.800   0.000
 C7   C6 #11     C2 #7      H1       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C1 #6      N1 #3      H8        1  57  55  36     0       0.000     0.000   0.000  10.000   0.000
 C8   C1 #6      N3 #5      H6        1  57  55  36     0       0.000     0.000   0.000  10.000   0.000
 H1   C2 #7      C3 #8      H2        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C3 #8      C4 #9      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C4 #9      C5 #10     H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C8 #13     N2 #4      H7        5   1   8  23     0    -168.451     0.012  -0.152  -0.440   0.357
 H5   C8 #13     N2 #4      H7B       5   1   8  23     0      53.513    -0.395  -0.152  -0.440   0.357
 H7   N2 #4      C8 #13     H5B      23   8   1   5     0     -53.512    -0.395  -0.152  -0.440   0.357
 H8   N1 #3      S1 #1      O1B      36  55  18  32     0      66.692     0.000   0.000   0.000   0.000
 H5B  C8 #13     N2 #4      H7B       5   1   8  23     0     168.451     0.012  -0.152  -0.440   0.357

   TOTAL TORSION STRAIN ENERGY =    -6.2663


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -85.763    20.082    43.221   -23.140  -104.611    -1.234

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      S1 #1       4.351   -0.115    0.049   -0.164 -124.535  4.013  0.139 
 N2 #4      N1 #3       2.771    1.924    3.131   -1.208   57.904  3.872  0.069 
 N3 #5      S1 #1       2.999    1.246    2.611   -1.365  -88.983  3.853  0.134 
 N3 #5      O1 #2       3.919   -0.063    0.029   -0.093   35.534  3.650  0.074 
 N3 #5      N2 #4       3.726   -0.065    0.113   -0.178   42.661  3.872  0.069 
 C1 #6      O1 #2       3.468   -0.042    0.196   -0.239  -27.784  3.767  0.070 
 C2 #7      S1 #1       3.986   -0.130    0.191   -0.321  -15.428  4.100  0.133 
 C2 #7      N1 #3       4.224   -0.057    0.029   -0.086    7.720  3.975  0.064 
 C2 #7      C1 #6       3.606    0.000    0.283   -0.283   -6.169  4.055  0.066 
 C3 #8      S1 #1       4.508   -0.104    0.039   -0.143  -18.219  4.100  0.133 
 C3 #8      N3 #5       3.662   -0.040    0.180   -0.219    6.575  3.975  0.064 
 C4 #9      S1 #1       4.012   -0.131    0.176   -0.307  -15.331  4.100  0.133 
 C4 #9      O1 #2       4.455   -0.045    0.014   -0.059    7.187  3.955  0.064 
 C4 #9      N3 #5       4.182   -0.059    0.033   -0.092    7.691  3.975  0.064 
 C5 #10     O1 #2       3.167    0.377    0.922   -0.545    7.549  3.955  0.064 
 C5 #10     N1 #3       3.966   -0.064    0.066   -0.130    6.162  3.975  0.064 
 C5 #10     N3 #5       3.707   -0.048    0.155   -0.203    6.497  3.975  0.064 
 C5 #10     C1 #6       4.246   -0.061    0.036   -0.098   -7.001  4.055  0.066 
 C5 #10     C2 #7       2.786    4.078    5.966   -1.888    1.976  4.193  0.068 
 C6 #11     O1 #2       3.565   -0.018    0.235   -0.253  -15.631  3.955  0.064 
 C6 #11     N1 #3       2.828    1.899    3.058   -1.159  -20.004  3.975  0.064 
 C6 #11     C4 #9       2.822    3.606    5.349   -1.743   -4.540  4.193  0.068 
 C7 #12     C1 #6       2.846    2.265    3.562   -1.297   -0.467  4.055  0.066 
 C7 #12     C3 #8       2.763    4.422    6.414   -1.992    0.120  4.193  0.068 
 C8 #13     S1 #1       3.927   -0.135    0.153   -0.288   39.144  3.968  0.135 
 C8 #13     C6 #11      3.708   -0.030    0.216   -0.246    8.672  4.075  0.067 
 C8 #13     C7 #12      4.355   -0.058    0.028   -0.086   -0.254  4.075  0.067 
 H1 #14     N3 #5       2.622    0.361    0.720   -0.359   -9.135  3.409  0.033 
 H1 #14     C4 #9       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H1 #14     C5 #10      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H1 #14     C7 #12      3.384   -0.002    0.102   -0.103   -0.098  3.793  0.025 
 H2 #15     C5 #10      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #15     C6 #11      3.422   -0.007    0.089   -0.096    3.755  3.793  0.025 
 H2 #15     C7 #12      3.853   -0.024    0.020   -0.044   -0.115  3.793  0.025 
 H2 #15     H1 #14      2.458    0.067    0.214   -0.148    2.234  2.970  0.022 
 H3 #16     C2 #7       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H3 #16     C6 #11      3.911   -0.024    0.017   -0.040    4.388  3.793  0.025 
 H3 #16     C7 #12      3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H3 #16     H2 #15      2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H4 #17     S1 #1       2.883    0.387    0.883   -0.495   21.236  3.643  0.054 
 H4 #17     O1 #2       3.062   -0.015    0.113   -0.128  -10.403  3.368  0.034 
 H4 #17     C2 #7       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #17     C3 #8       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H4 #17     C6 #11      3.428   -0.008    0.087   -0.095    3.749  3.793  0.025 
 H4 #17     H3 #16      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #18     N1 #3       3.112   -0.016    0.103   -0.119    0.000  3.409  0.033 
 H5 #18     N3 #5       2.681    0.258    0.569   -0.311    0.000  3.409  0.033 
 H5 #18     C6 #11      3.982   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H6 #19     N1 #3       3.238   -0.035    0.025   -0.060  -22.582  3.146  0.036 
 H6 #19     C2 #7       2.545    0.506    0.917   -0.411   -6.478  3.403  0.031 
 H6 #19     C7 #12      3.331   -0.031    0.041   -0.072   -0.298  3.403  0.031 
 H6 #19     C8 #13      2.544    0.316    0.657   -0.341   16.202  3.276  0.033 
 H6 #19     H1 #14      2.347    0.045    0.176   -0.131    9.352  2.792  0.021 
 H6 #19     H5 #18      2.541   -0.009    0.069   -0.078    0.000  2.792  0.021 
 H7 #20     N1 #3       2.898   -0.022    0.101   -0.123  -26.862  3.146  0.036 
 H7 #20     C1 #6       2.925   -0.008    0.125   -0.133   18.199  3.252  0.033 
 H8 #21     N2 #4       2.300    0.013    0.100   -0.086  -62.953  2.657  0.017 
 H8 #21     N3 #5       3.228   -0.035    0.026   -0.061  -22.340  3.146  0.036 
 H8 #21     C7 #12      3.599   -0.028    0.015   -0.043   -0.276  3.403  0.031 
 H8 #21     C8 #13      2.504    0.398    0.775   -0.377   16.455  3.276  0.033 
 H8 #21     H7 #20      2.280    0.012    0.117   -0.105   23.091  2.614  0.022 
 O1B #22    N3 #5       3.919   -0.063    0.029   -0.093   35.534  3.650  0.074 
 O1B #22    C1 #6       3.468   -0.042    0.196   -0.239  -27.784  3.767  0.070 
 O1B #22    C4 #9       4.455   -0.045    0.014   -0.059    7.187  3.955  0.064 
 O1B #22    C5 #10      3.167    0.377    0.922   -0.545    7.549  3.955  0.064 
 O1B #22    C6 #11      3.565   -0.018    0.235   -0.253  -15.631  3.955  0.064 
 O1B #22    H4 #17      3.062   -0.015    0.113   -0.128  -10.403  3.368  0.034 
 H5B #23    N1 #3       3.112   -0.016    0.103   -0.119    0.000  3.409  0.033 
 H5B #23    N3 #5       2.681    0.258    0.569   -0.311    0.000  3.409  0.033 
 H5B #23    C6 #11      3.982   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H5B #23    H6 #19      2.541   -0.009    0.069   -0.078    0.000  2.792  0.021 
 H5B #23    H7 #20      2.416    0.017    0.126   -0.108    0.000  2.792  0.021 
 H7B #24    N1 #3       2.898   -0.022    0.101   -0.123  -26.862  3.146  0.036 
 H7B #24    C1 #6       2.925   -0.008    0.125   -0.133   18.199  3.252  0.033 
 H7B #24    H5 #18      2.416    0.017    0.126   -0.108    0.000  2.792  0.021 
 H7B #24    H8 #21      2.280    0.012    0.117   -0.105   23.091  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIGCIL

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           2
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           8           6
  EXOCYCLIC MULT BOND           7           3
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    O1 #2        59    N1 #3        65    N2 #4        65
 N3 #5        40    C1 #6        63    C2 #7        78    C3 #8        64
 C4 #9        64    C5 #10        1    H1 #11       28    H2 #12       28
 H3 #13        5    H4 #14        5    H5 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   O1 #2       OFUR   N1 #3       N5A    N2 #4       N5A 
 N3 #5       NC=C   C1 #6       C5A    C2 #7       C5     C3 #8       C5B 
 C4 #9       C5B    C5 #10      CR     H1 #11      HNCC   H2 #12      HNCC
 H3 #13      HC     H4 #14      HC     H5 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.181    O1 #2     -0.048    N1 #3     -0.528    N2 #4     -0.410
 N3 #5     -0.884    C1 #6      0.124    C2 #7      0.489    C3 #8     -0.013
 C4 #9      0.108    C5 #10     0.181    H1 #11     0.400    H2 #12     0.400
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.17531
 
 Bond Stretching          2.15960
 Angle Bending           29.61146
 Out-of-Plane Bending    -0.31868
 Stretch-Bend             0.31860
 Bond Torsion
     Rotatable Bonds      1.06530
     Ring Bonds           0.00489
     Total Torsion        1.07019
 Nonbonded
     vdW Repulsion        7.51903
     vdW Attraction      -6.87915
     Net vdW              0.63988
 Electrostatic           18.69425
 
     RMS gradient =  2.50E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #3         44   65     0      1.703    1.684    0.019     0.082     3.374
 S1 #1      C1 #6         44   63     0      1.759    1.717    0.042     0.429     3.589
 O1 #2      N2 #4         59   65     0      1.417    1.388    0.029     0.271     4.756
 O1 #2      C2 #7         59   78     0      1.371    1.364    0.007     0.021     6.127
 N1 #3      C2 #7         65   78     0      1.301    1.298    0.003     0.007     8.447
 N2 #4      C4 #9         65   64     0      1.358    1.335    0.023     0.298     8.258
 N3 #5      C1 #6         40   63     0      1.350    1.348    0.002     0.002     6.733
 N3 #5      H1 #11        40   28     0      1.016    1.018   -0.002     0.002     6.576
 N3 #5      H2 #12        40   28     0      1.017    1.018   -0.001     0.000     6.576
 C1 #6      C3 #8         63   64     0      1.353    1.377   -0.024     0.309     7.118
 C2 #7      C3 #8         78   64     0      1.382    1.422   -0.040     0.686     5.492
 C3 #8      C4 #9         64   64     0      1.410    1.418   -0.008     0.021     4.313
 C4 #9      C5 #10        64    1     0      1.479    1.469    0.010     0.030     4.518
 C5 #10     H3 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #10     H4 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #10     H5 #15         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.1596


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1    65   44   63    0      96.816     94.137      2.679      0.349      2.261
 N2   O1 #2      C2    65   59   78    0     106.261    107.142     -0.881      0.028      1.644
 S1   N1 #3      C2    44   65   78    0     104.174    104.213     -0.039      0.000      1.419
 O1   N2 #4      C4    59   65   64    0     107.050    103.452      3.598      0.495      1.788
 C1   N3 #5      H1    63   40   28    0     120.637    116.188      4.449      0.282      0.670
 C1   N3 #5      H2    63   40   28    0     119.087    116.188      2.899      0.121      0.670
 H1   N3 #5      H2    28   40   28    0     113.213    109.160      4.053      0.196      0.560
 S1   C1 #6      N3    44   63   40    0     123.936    125.881     -1.945      0.079      0.943
 S1   C1 #6      C3    44   63   64    0     104.741    108.480     -3.739      0.268      0.853
 N3   C1 #6      C3    40   63   64    0     131.323    130.865      0.458      0.004      0.845
 O1   C2 #7      N1    59   78   65    0     127.108    128.375     -1.267      0.039      1.097
 O1   C2 #7      C3    59   78   64    0     111.753    128.471    -16.718      6.589      0.963
 N1   C2 #7      C3    65   78   64    0     121.139    131.530    -10.391      2.120      0.835
 C1   C3 #8      C2    63   64   78    0     113.126    105.176      7.950      1.534      1.172
 C1   C3 #8      C4    63   64   64    0     142.940    108.239     34.701     17.322      0.866
 C2   C3 #8      C4    78   64   64    0     103.934    103.479      0.455      0.005      1.194
 N2   C4 #9      C3    65   64   64    0     111.002    113.570     -2.568      0.135      0.916
 N2   C4 #9      C5    65   64    1    0     120.451    120.640     -0.189      0.001      0.963
 C3   C4 #9      C5    64   64    1    0     128.547    128.061      0.486      0.004      0.766
 C4   C5 #10     H3    64    1    5    0     110.439    110.457     -0.018      0.000      0.622
 C4   C5 #10     H4    64    1    5    0     110.367    110.457     -0.090      0.000      0.622
 C4   C5 #10     H5    64    1    5    0     111.675    110.457      1.218      0.020      0.622
 H3   C5 #10     H4     5    1    5    0     108.332    108.836     -0.504      0.003      0.516
 H3   C5 #10     H5     5    1    5    0     107.925    108.836     -0.911      0.009      0.516
 H4   C5 #10     H5     5    1    5    0     107.990    108.836     -0.846      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =    29.6115


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1    65   44   63    0      96.816      2.679      0.019      0.123      0.978
 C1   S1 #1      N1    63   44   65    0      96.816      2.679      0.042      0.245      0.857
 N2   O1 #2      C2    65   59   78    0     106.261     -0.881      0.029     -0.019      0.300
 C2   O1 #2      N2    78   59   65    0     106.261     -0.881      0.007     -0.005      0.300
 S1   N1 #3      C2    44   65   78    0     104.174     -0.039      0.019     -0.001      0.500
 C2   N1 #3      S1    78   65   44    0     104.174     -0.039      0.003      0.000      0.300
 O1   N2 #4      C4    59   65   64    0     107.050      3.598      0.029      0.308      1.177
 C4   N2 #4      O1    64   65   59    0     107.050      3.598      0.023      0.123      0.594
 C1   N3 #5      H1    63   40   28    0     120.637      4.449      0.002      0.006      0.300
 H1   N3 #5      C1    28   40   63    0     120.637      4.449     -0.002     -0.002      0.100
 C1   N3 #5      H2    63   40   28    0     119.087      2.899      0.002      0.004      0.300
 H2   N3 #5      C1    28   40   63    0     119.087      2.899     -0.001      0.000      0.100
 H1   N3 #5      H2    28   40   28    0     113.213      4.053     -0.002     -0.002      0.094
 H2   N3 #5      H1    28   40   28    0     113.213      4.053     -0.001     -0.001      0.094
 S1   C1 #6      N3    44   63   40    0     123.936     -1.945      0.042     -0.104      0.500
 N3   C1 #6      S1    40   63   44    0     123.936     -1.945      0.002     -0.003      0.300
 S1   C1 #6      C3    44   63   64    0     104.741     -3.739      0.042     -0.232      0.581
 C3   C1 #6      S1    64   63   44    0     104.741     -3.739     -0.024      0.096      0.426
 N3   C1 #6      C3    40   63   64    0     131.323      0.458      0.002      0.001      0.300
 C3   C1 #6      N3    64   63   40    0     131.323      0.458     -0.024     -0.008      0.300
 O1   C2 #7      N1    59   78   65    0     127.108     -1.267      0.007     -0.007      0.300
 N1   C2 #7      O1    65   78   59    0     127.108     -1.267      0.003     -0.003      0.300
 O1   C2 #7      C3    59   78   64    0     111.753    -16.718      0.007     -0.088      0.300
 C3   C2 #7      O1    64   78   59    0     111.753    -16.718     -0.040      0.504      0.300
 N1   C2 #7      C3    65   78   64    0     121.139    -10.391      0.003     -0.026      0.300
 C3   C2 #7      N1    64   78   65    0     121.139    -10.391     -0.040      0.313      0.300
 C1   C3 #8      C2    63   64   78    0     113.126      7.950     -0.024     -0.144      0.300
 C2   C3 #8      C1    78   64   63    0     113.126      7.950     -0.040     -0.240      0.300
 C1   C3 #8      C4    63   64   64    0     142.940     34.701     -0.024     -0.431      0.206
 C4   C3 #8      C1    64   64   63    0     142.940     34.701     -0.008     -0.021      0.030
 C2   C3 #8      C4    78   64   64    0     103.934      0.455     -0.040     -0.014      0.300
 C4   C3 #8      C2    64   64   78    0     103.934      0.455     -0.008     -0.003      0.300
 N2   C4 #9      C3    65   64   64    0     111.002     -2.568      0.023     -0.060      0.403
 C3   C4 #9      N2    64   64   65    0     111.002     -2.568     -0.008      0.004      0.079
 N2   C4 #9      C5    65   64    1    0     120.451     -0.189      0.023     -0.003      0.300
 C5   C4 #9      N2     1   64   65    0     120.451     -0.189      0.010     -0.001      0.300
 C3   C4 #9      C5    64   64    1    0     128.547      0.486     -0.008     -0.003      0.300
 C5   C4 #9      C3     1   64   64    0     128.547      0.486      0.010      0.004      0.300
 C4   C5 #10     H3    64    1    5    0     110.439     -0.018      0.010      0.000      0.300
 H3   C5 #10     C4     5    1   64    0     110.439     -0.018      0.002      0.000      0.100
 C4   C5 #10     H4    64    1    5    0     110.367     -0.090      0.010     -0.001      0.300
 H4   C5 #10     C4     5    1   64    0     110.367     -0.090      0.002      0.000      0.100
 C4   C5 #10     H5    64    1    5    0     111.675      1.218      0.010      0.009      0.300
 H5   C5 #10     C4     5    1   64    0     111.675      1.218      0.002      0.001      0.100
 H3   C5 #10     H4     5    1    5    0     108.332     -0.504      0.002      0.000      0.115
 H4   C5 #10     H3     5    1    5    0     108.332     -0.504      0.002      0.000      0.115
 H3   C5 #10     H5     5    1    5    0     107.925     -0.911      0.002      0.000      0.115
 H5   C5 #10     H3     5    1    5    0     107.925     -0.911      0.002      0.000      0.115
 H4   C5 #10     H5     5    1    5    0     107.990     -0.846      0.002      0.000      0.115
 H5   C5 #10     H4     5    1    5    0     107.990     -0.846      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3186


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N3   H1   H2 #12        63 40 28 28        27.073      -0.112     -0.007
 C1   N3   H2   H1 #11        63 40 28 28       -26.623      -0.109     -0.007
 H1   N3   H2   C1 #6         28 40 28 63        25.220      -0.098     -0.007
 S1   C1   N3   C3 #8         44 63 40 64         0.151       0.000      0.050
 S1   C1   C3   N3 #5         44 63 64 40        -0.129       0.000      0.050
 N3   C1   C3   S1 #1         40 63 64 44         0.166       0.000      0.050
 O1   C2   N1   C3 #8         59 78 65 64        -0.112       0.000      0.045
 O1   C2   C3   N1 #3         59 78 64 65         0.096       0.000      0.045
 N1   C2   C3   O1 #2         65 78 64 59        -0.104       0.000      0.045
 C1   C3   C2   C4 #9         63 64 78 64        -0.127       0.000      0.040
 C1   C3   C4   C2 #7         63 64 64 78         0.193       0.000      0.040
 C2   C3   C4   C1 #6         78 64 64 63        -0.120       0.000      0.040
 N2   C4   C3   C5 #10        65 64 64  1         0.000       0.000      0.040
 N2   C4   C5   C3 #8         65 64  1 64         0.000       0.000      0.040
 C3   C4   C5   N2 #4         64 64  1 65         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3187


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      C2 #7      O1       44  65  78  59     0    -179.762     0.000   0.000   6.000   0.000
 S1   N1 #3      C2 #7      C3       44  65  78  64     0       0.369     0.000   0.000   6.000   0.000
 S1   C1 #6      N3 #5      H1       44  63  40  28     0     162.639     0.321   0.000   3.600   0.000
 S1   C1 #6      N3 #5      H2       44  63  40  28     0      14.026     0.211   0.000   3.600   0.000
 S1   C1 #6      C3 #8      C2       44  63  64  78     0      -0.401     0.000   0.000   7.000   0.000
 S1   C1 #6      C3 #8      C4       44  63  64  64     0     179.389     0.001   0.000   7.000   0.000
 O1   N2 #4      C4 #9      C3       59  65  64  64     0       0.288     0.000   0.000   7.000   0.000
 O1   N2 #4      C4 #9      C5       59  65  64   1     0    -179.659     0.000   0.000   7.000   0.000
 O1   C2 #7      C3 #8      C1       59  78  64  63     0    -179.856     0.000   0.000   6.000   0.000
 O1   C2 #7      C3 #8      C4       59  78  64  64     0       0.275     0.000   0.000   6.000   0.000
 N1   S1 #1      C1 #6      N3       65  44  63  40     0    -179.624     0.000   0.000   7.000   0.000
 N1   S1 #1      C1 #6      C3       65  44  63  64     0       0.531     0.001   0.000   7.000   0.000
 N1   C2 #7      O1 #2      N2       65  78  59  65     0    -179.990     0.000   0.000   3.600   0.000
 N1   C2 #7      C3 #8      C1       65  78  64  63     0       0.032     0.000   0.000   6.000   0.000
 N1   C2 #7      C3 #8      C4       65  78  64  64     0    -179.838     0.000   0.000   6.000   0.000
 N2   O1 #2      C2 #7      C3       65  59  78  64     0      -0.111     0.000   0.000   3.600   0.000
 N2   C4 #9      C3 #8      C1       65  64  64  63     0     179.853     0.000   0.000   7.000   0.000
 N2   C4 #9      C3 #8      C2       65  64  64  78     0      -0.346     0.000   0.000   7.000   0.000
 N2   C4 #9      C5 #10     H3       65  64   1   5     0     122.651     0.000   0.000   0.000   0.000
 N2   C4 #9      C5 #10     H4       65  64   1   5     0    -117.588     0.000   0.000   0.000   0.000
 N2   C4 #9      C5 #10     H5       65  64   1   5     0       2.548     0.000   0.000   0.000   0.000
 N3   C1 #6      C3 #8      C2       40  63  64  78     0     179.771     0.000   0.000   7.000   0.000
 N3   C1 #6      C3 #8      C4       40  63  64  64     0      -0.439     0.000   0.000   7.000   0.000
 C1   S1 #1      N1 #3      C2       63  44  65  78     0      -0.504     0.001   0.000   7.000   0.000
 C1   C3 #8      C4 #9      C5       63  64  64   1     0      -0.204     0.000   0.000   7.000   0.000
 C2   O1 #2      N2 #4      C4       78  59  65  64     0      -0.109     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       78  64  64   1     0     179.597     0.000   0.000   7.000   0.000
 C3   C1 #6      N3 #5      H1       64  63  40  28     0     -17.561     0.328   0.000   3.600   0.000
 C3   C1 #6      N3 #5      H2       64  63  40  28     0    -166.174     0.206   0.000   3.600   0.000
 C3   C4 #9      C5 #10     H3       64  64   1   5     0     -57.287     0.000   0.000   0.000   0.000
 C3   C4 #9      C5 #10     H4       64  64   1   5     0      62.474     0.000   0.000   0.000   0.000
 C3   C4 #9      C5 #10     H5       64  64   1   5     0    -177.389     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.0702


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    20.399     0.640     7.519    -6.879    18.694     1.065

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.743   -0.077    0.294   -0.371   -0.571  4.040  0.113 
 N2 #4      S1 #1       4.471   -0.111    0.051   -0.163   -5.438  4.162  0.130 
 N2 #4      N1 #3       3.503   -0.019    0.267   -0.286   15.157  3.890  0.072 
 N3 #5      N1 #3       3.908   -0.072    0.068   -0.140   29.354  3.890  0.072 
 C1 #6      O1 #2       3.493   -0.004    0.252   -0.256   -0.419  3.916  0.061 
 C1 #6      N2 #4       3.633   -0.011    0.267   -0.278   -3.436  4.055  0.068 
 C2 #7      N3 #5       3.604    0.001    0.294   -0.293  -29.465  4.055  0.068 
 C4 #9      S1 #1       3.882   -0.050    0.460   -0.510    1.234  4.286  0.134 
 C4 #9      N1 #3       3.449    0.104    0.493   -0.389   -4.049  4.055  0.068 
 C4 #9      N3 #5       3.373    0.186    0.636   -0.449   -6.933  4.055  0.068 
 C5 #10     S1 #1       5.002   -0.067    0.012   -0.079    2.150  4.180  0.128 
 C5 #10     O1 #2       3.644   -0.065    0.095   -0.160   -0.587  3.747  0.067 
 C5 #10     N3 #5       3.652   -0.052    0.167   -0.219  -14.351  3.914  0.070 
 C5 #10     C1 #6       3.428    0.139    0.548   -0.409    1.607  4.075  0.067 
 C5 #10     C2 #7       3.652   -0.011    0.261   -0.272    5.955  4.075  0.067 
 H1 #11     C3 #8       2.780    0.127    0.360   -0.233   -0.458  3.403  0.031 
 H1 #11     C4 #9       3.288   -0.030    0.049   -0.078    4.290  3.403  0.031 
 H1 #11     C5 #10      3.159   -0.031    0.052   -0.084    7.492  3.276  0.033 
 H2 #12     S1 #1       2.897   -0.028    0.019   -0.047    6.108  2.793  0.030 
 H2 #12     C3 #8       3.328   -0.031    0.042   -0.072   -0.383  3.403  0.031 
 H3 #13     N2 #4       3.196   -0.006    0.115   -0.121    0.000  3.563  0.030 
 H3 #13     N3 #5       3.449   -0.029    0.045   -0.073    0.000  3.563  0.030 
 H3 #13     C1 #6       3.473   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H3 #13     C3 #8       2.924    0.262    0.527   -0.265    0.000  3.793  0.025 
 H3 #13     H1 #11      2.929   -0.020    0.011   -0.031    0.000  2.792  0.021 
 H4 #14     N2 #4       3.167    0.000    0.129   -0.128    0.000  3.563  0.030 
 H4 #14     N3 #5       3.518   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H4 #14     C1 #6       3.527   -0.018    0.061   -0.079    0.000  3.793  0.025 
 H4 #14     C3 #8       2.953    0.226    0.475   -0.249    0.000  3.793  0.025 
 H4 #14     H1 #11      2.837   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H5 #15     N2 #4       2.576    0.729    1.213   -0.484    0.000  3.563  0.030 
 H5 #15     C3 #8       3.481   -0.014    0.072   -0.086    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIGRAS

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    O1 #4         7
 O2 #5         6    O3 #6         7    C1 #7         2    C2 #8         3
 C3 #9         2    C4 #10        2    C5 #11        3    C6 #12        2
 C7 #13        4    C8 #14        4    C9 #15        2    C10 #16       2
 C11 #17       1    H1 #18       29    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     O1 #4       O=CR
 O2 #5       OC=C   O3 #6       O=CR   C1 #7       C=C    C2 #8       C=OR
 C3 #9       C=C    C4 #10      C=C    C5 #11      C=OR   C6 #12      C=C 
 C7 #13      CSP    C8 #14      CSP    C9 #15      C=C    C10 #16     C=C 
 C11 #17     CR     H1 #18      HOCC   H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    CL2 #2    -0.140    CL3 #3    -0.140    O1 #4     -0.570
 O2 #5     -0.527    O3 #6     -0.570    C1 #7      0.154    C2 #8      0.541
 C3 #9      0.091    C4 #10     0.154    C5 #11     0.541    C6 #12     0.079
 C7 #13    -0.065    C8 #14    -0.065    C9 #15    -0.073    C10 #16   -0.010
 C11 #17    0.138    H1 #18     0.450    H2 #19     0.150    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    O1 #4      0.000
 O2 #5      0.000    O3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.95941
 
 Bond Stretching          1.15862
 Angle Bending            8.07855
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.48850
 Bond Torsion
     Rotatable Bonds     -1.46651
     Ring Bonds           0.00000
     Total Torsion       -1.46651
 Nonbonded
     vdW Repulsion       44.16533
     vdW Attraction     -24.63165
     Net vdW             19.53368
 Electrostatic           19.16656
 
     RMS gradient =  4.21E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #7         12    2     0      1.735    1.720    0.015     0.054     3.390
 CL2 #2     C4 #10        12    2     0      1.729    1.720    0.009     0.021     3.390
 CL3 #3     C10 #16       12    2     0      1.714    1.720   -0.006     0.010     3.390
 O1 #4      C2 #8          7    3     0      1.229    1.222    0.007     0.040    12.950
 O2 #5      C3 #9          6    2     0      1.388    1.373    0.015     0.088     5.520
 O2 #5      H1 #18         6   29     0      0.982    0.973    0.009     0.050     7.839
 O3 #6      C5 #11         7    3     0      1.228    1.222    0.006     0.034    12.950
 C1 #7      C2 #8          2    3     1      1.482    1.468    0.014     0.059     4.565
 C1 #7      C6 #12         2    2     0      1.341    1.333    0.008     0.042     9.505
 C2 #8      C3 #9          3    2     1      1.482    1.468    0.014     0.062     4.565
 C3 #9      C4 #10         2    2     0      1.337    1.333    0.004     0.009     9.505
 C4 #10     C5 #11         2    3     1      1.486    1.468    0.018     0.104     4.565
 C5 #11     C6 #12         3    2     1      1.494    1.468    0.026     0.217     4.565
 C6 #12     C7 #13         2    4     1      1.429    1.415    0.014     0.079     5.657
 C7 #13     C8 #14         4    4     0      1.201    1.200    0.001     0.001    15.206
 C8 #14     C9 #15         4    2     1      1.430    1.415    0.015     0.086     5.657
 C9 #15     C10 #16        2    2     0      1.341    1.333    0.008     0.045     9.505
 C9 #15     C11 #17        2    1     0      1.504    1.482    0.022     0.150     4.539
 C10 #16    H2 #19         2    5     0      1.085    1.083    0.002     0.001     5.170
 C11 #17    H3 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #17    H4 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #17    H5 #22         1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.1586


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   O2 #5      H1     2    6   29    0     106.093    105.727      0.366      0.002      0.816
 CL1  C1 #7      C2    12    2    3    1     115.598    114.732      0.866      0.016      0.997
 CL1  C1 #7      C6    12    2    2    0     122.831    120.132      2.699      0.146      0.931
 C2   C1 #7      C6     3    2    2    1     121.571    111.297     10.274      1.171      0.545
 O1   C2 #8      C1     7    3    2    1     123.974    122.623      1.351      0.037      0.936
 O1   C2 #8      C3     7    3    2    1     117.851    122.623     -4.772      0.483      0.936
 C1   C2 #8      C3     2    3    2    2     118.175    112.562      5.613      0.648      0.976
 O2   C3 #9      C2     6    2    3    1     116.610    116.738     -0.128      0.000      1.142
 O2   C3 #9      C4     6    2    2    0     122.770    121.267      1.503      0.055      1.117
 C2   C3 #9      C4     3    2    2    1     120.619    111.297      9.322      0.971      0.545
 CL2  C4 #10     C3    12    2    2    0     121.478    120.132      1.346      0.037      0.931
 CL2  C4 #10     C5    12    2    3    1     116.907    114.732      2.175      0.102      0.997
 C3   C4 #10     C5     2    2    3    1     121.614    111.297     10.317      1.180      0.545
 O3   C5 #11     C4     7    3    2    1     121.701    122.623     -0.922      0.018      0.936
 O3   C5 #11     C6     7    3    2    1     120.569    122.623     -2.054      0.088      0.936
 C4   C5 #11     C6     2    3    2    2     117.731    112.562      5.169      0.551      0.976
 C1   C6 #12     C5     2    2    3    1     120.289    111.297      8.992      0.905      0.545
 C1   C6 #12     C7     2    2    4    1     121.839    121.053      0.786      0.012      0.902
 C5   C6 #12     C7     3    2    4    2     117.872    119.739     -1.867      0.068      0.878
 C6   C7 #13     C8     2    4    4    1     179.355    180.000     -0.645      0.004      0.432
 C7   C8 #14     C9     4    4    2    1     179.781    180.000     -0.219      0.000      0.432
 C8   C9 #15     C10    4    2    2    1     117.532    121.053     -3.521      0.251      0.902
 C8   C9 #15     C11    4    2    1    1     117.471    121.613     -4.142      0.327      0.846
 C10  C9 #15     C11    2    2    1    0     124.997    122.141      2.856      0.118      0.672
 CL3  C10 #16    C9    12    2    2    0     125.784    120.132      5.652      0.626      0.931
 CL3  C10 #16    H2    12    2    5    0     110.843    110.650      0.193      0.001      0.622
 C9   C10 #16    H2     2    2    5    0     123.373    121.004      2.369      0.065      0.535
 C9   C11 #17    H3     2    1    5    0     113.512    110.292      3.220      0.140      0.632
 C9   C11 #17    H4     2    1    5    0     110.139    110.292     -0.153      0.000      0.632
 C9   C11 #17    H5     2    1    5    0     110.135    110.292     -0.157      0.000      0.632
 H3   C11 #17    H4     5    1    5    0     107.345    108.836     -1.491      0.025      0.516
 H3   C11 #17    H5     5    1    5    0     107.346    108.836     -1.490      0.025      0.516
 H4   C11 #17    H5     5    1    5    0     108.174    108.836     -0.662      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.0785


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   O2 #5      H1     2    6   29    0     106.093      0.366      0.015      0.004      0.259
 H1   O2 #5      C3    29    6    2    0     106.093      0.366      0.009      0.001      0.163
 CL1  C1 #7      C2    12    2    3    1     115.598      0.866      0.015      0.016      0.500
 C2   C1 #7      CL1    3    2   12    1     115.598      0.866      0.014      0.009      0.300
 CL1  C1 #7      C6    12    2    2    0     122.831      2.699      0.015      0.051      0.500
 C6   C1 #7      CL1    2    2   12    0     122.831      2.699      0.008      0.016      0.300
 C2   C1 #7      C6     3    2    2    2     121.571     10.274      0.014      0.039      0.112
 C6   C1 #7      C2     2    2    3    2     121.571     10.274      0.008      0.031      0.155
 O1   C2 #8      C1     7    3    2    1     123.974      1.351      0.007      0.018      0.794
 C1   C2 #8      O1     2    3    7    1     123.974      1.351      0.014      0.010      0.214
 O1   C2 #8      C3     7    3    2    1     117.851     -4.772      0.007     -0.063      0.794
 C3   C2 #8      O1     2    3    7    1     117.851     -4.772      0.014     -0.036      0.214
 C1   C2 #8      C3     2    3    2    3     118.175      5.613      0.014      0.058      0.300
 C3   C2 #8      C1     2    3    2    3     118.175      5.613      0.014      0.059      0.300
 O2   C3 #9      C2     6    2    3    1     116.610     -0.128      0.015     -0.001      0.300
 C2   C3 #9      O2     3    2    6    1     116.610     -0.128      0.014     -0.001      0.300
 O2   C3 #9      C4     6    2    2    0     122.770      1.503      0.015      0.033      0.576
 C4   C3 #9      O2     2    2    6    0     122.770      1.503      0.004      0.002      0.118
 C2   C3 #9      C4     3    2    2    2     120.619      9.322      0.014      0.037      0.112
 C4   C3 #9      C2     2    2    3    2     120.619      9.322      0.004      0.013      0.155
 CL2  C4 #10     C3    12    2    2    0     121.478      1.346      0.009      0.016      0.500
 C3   C4 #10     CL2    2    2   12    0     121.478      1.346      0.004      0.004      0.300
 CL2  C4 #10     C5    12    2    3    1     116.907      2.175      0.009      0.026      0.500
 C5   C4 #10     CL2    3    2   12    1     116.907      2.175      0.018      0.030      0.300
 C3   C4 #10     C5     2    2    3    2     121.614     10.317      0.004      0.014      0.155
 C5   C4 #10     C3     3    2    2    2     121.614     10.317      0.018      0.053      0.112
 O3   C5 #11     C4     7    3    2    1     121.701     -0.922      0.006     -0.011      0.794
 C4   C5 #11     O3     2    3    7    1     121.701     -0.922      0.018     -0.009      0.214
 O3   C5 #11     C6     7    3    2    1     120.569     -2.054      0.006     -0.025      0.794
 C6   C5 #11     O3     2    3    7    1     120.569     -2.054      0.026     -0.029      0.214
 C4   C5 #11     C6     2    3    2    3     117.731      5.169      0.018      0.071      0.300
 C6   C5 #11     C4     2    3    2    3     117.731      5.169      0.026      0.103      0.300
 C1   C6 #12     C5     2    2    3    2     120.289      8.992      0.008      0.028      0.155
 C5   C6 #12     C1     3    2    2    2     120.289      8.992      0.026      0.067      0.112
 C1   C6 #12     C7     2    2    4    2     121.839      0.786      0.008      0.005      0.300
 C7   C6 #12     C1     4    2    2    2     121.839      0.786      0.014      0.008      0.300
 C5   C6 #12     C7     3    2    4    3     117.872     -1.867      0.026     -0.037      0.300
 C7   C6 #12     C5     4    2    3    3     117.872     -1.867      0.014     -0.020      0.300
 C8   C9 #15     C10    4    2    2    2     117.532     -3.521      0.015     -0.039      0.300
 C10  C9 #15     C8     2    2    4    2     117.532     -3.521      0.008     -0.022      0.300
 C8   C9 #15     C11    4    2    1    2     117.471     -4.142      0.015     -0.046      0.300
 C11  C9 #15     C8     1    2    4    2     117.471     -4.142      0.022     -0.068      0.300
 C10  C9 #15     C11    2    2    1    0     124.997      2.856      0.008      0.012      0.207
 C11  C9 #15     C10    1    2    2    0     124.997      2.856      0.022      0.032      0.203
 CL3  C10 #16    C9    12    2    2    0     125.784      5.652     -0.006     -0.046      0.500
 C9   C10 #16    CL3    2    2   12    0     125.784      5.652      0.008      0.035      0.300
 CL3  C10 #16    H2    12    2    5    0     110.843      0.193     -0.006     -0.001      0.350
 H2   C10 #16    CL3    5    2   12    0     110.843      0.193      0.002      0.000      0.050
 C9   C10 #16    H2     2    2    5    0     123.373      2.369      0.008      0.010      0.207
 H2   C10 #16    C9     5    2    2    0     123.373      2.369      0.002      0.002      0.157
 C9   C11 #17    H3     2    1    5    0     113.512      3.220      0.022      0.042      0.234
 H3   C11 #17    C9     5    1    2    0     113.512      3.220      0.000      0.000      0.088
 C9   C11 #17    H4     2    1    5    0     110.139     -0.153      0.022     -0.002      0.234
 H4   C11 #17    C9     5    1    2    0     110.139     -0.153      0.003      0.000      0.088
 C9   C11 #17    H5     2    1    5    0     110.135     -0.157      0.022     -0.002      0.234
 H5   C11 #17    C9     5    1    2    0     110.135     -0.157      0.003      0.000      0.088
 H3   C11 #17    H4     5    1    5    0     107.345     -1.491      0.000      0.000      0.115
 H4   C11 #17    H3     5    1    5    0     107.345     -1.491      0.003     -0.001      0.115
 H3   C11 #17    H5     5    1    5    0     107.346     -1.490      0.000      0.000      0.115
 H5   C11 #17    H3     5    1    5    0     107.346     -1.490      0.003     -0.001      0.115
 H4   C11 #17    H5     5    1    5    0     108.174     -0.662      0.003      0.000      0.115
 H5   C11 #17    H4     5    1    5    0     108.174     -0.662      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4885


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   C2   C6 #12        12  2  3  2         0.000       0.000      0.020
 CL1  C1   C6   C2 #8         12  2  2  3         0.000       0.000      0.020
 C2   C1   C6   CL1 #1         3  2  2 12         0.000       0.000      0.020
 O1   C2   C1   C3 #9          7  3  2  2         0.000       0.000      0.130
 O1   C2   C3   C1 #7          7  3  2  2         0.000       0.000      0.130
 C1   C2   C3   O1 #4          2  3  2  7         0.000       0.000      0.130
 O2   C3   C2   C4 #10         6  2  3  2         0.000       0.000      0.020
 O2   C3   C4   C2 #8          6  2  2  3         0.000       0.000      0.020
 C2   C3   C4   O2 #5          3  2  2  6         0.000       0.000      0.020
 CL2  C4   C3   C5 #11        12  2  2  3         0.000       0.000      0.020
 CL2  C4   C5   C3 #9         12  2  3  2         0.000       0.000      0.020
 C3   C4   C5   CL2 #2         2  2  3 12         0.000       0.000      0.020
 O3   C5   C4   C6 #12         7  3  2  2         0.000       0.000      0.130
 O3   C5   C6   C4 #10         7  3  2  2         0.000       0.000      0.130
 C4   C5   C6   O3 #6          2  3  2  7         0.000       0.000      0.130
 C1   C6   C5   C7 #13         2  2  3  4         0.000       0.000      0.020
 C1   C6   C7   C5 #11         2  2  4  3         0.000       0.000      0.020
 C5   C6   C7   C1 #7          3  2  4  2         0.000       0.000      0.020
 C8   C9   C10  C11 #17        4  2  2  1         0.000       0.000      0.020
 C8   C9   C11  C10 #16        4  2  1  2         0.000       0.000      0.020
 C10  C9   C11  C8 #14         2  2  1  4         0.000       0.000      0.020
 CL3  C10  C9   H2 #19        12  2  2  5         0.000       0.000      0.020
 CL3  C10  H2   C9 #15        12  2  5  2         0.000       0.000      0.020
 C9   C10  H2   CL3 #3         2  2  5 12         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #7      C2 #8      O1       12   2   3   7     1       0.000     0.000   0.000   2.500   0.000
 CL1  C1 #7      C2 #8      C3       12   2   3   2     1     180.000     0.000   0.000   2.500   0.000
 CL1  C1 #7      C6 #12     C5       12   2   2   3     0    -180.000     0.000   0.000  12.000   0.000
 CL1  C1 #7      C6 #12     C7       12   2   2   4     0       0.001     0.000   0.000  12.000   0.000
 CL2  C4 #10     C3 #9      O2       12   2   2   6     0       0.001     0.000   0.000  12.000   0.000
 CL2  C4 #10     C3 #9      C2       12   2   2   3     0    -180.000     0.000   0.000  12.000   0.000
 CL2  C4 #10     C5 #11     O3       12   2   3   7     1      -0.002     0.000   0.000   2.500   0.000
 CL2  C4 #10     C5 #11     C6       12   2   3   2     1     180.000     0.000   0.000   2.500   0.000
 CL3  C10 #16    C9 #15     C8       12   2   2   4     0     179.999     0.000   0.000  12.000   0.000
 CL3  C10 #16    C9 #15     C11      12   2   2   1     0       0.001     0.000   0.000  12.000   0.000
 O1   C2 #8      C1 #7      C6        7   3   2   2     1    -180.000     0.000   0.362   1.978   0.000
 O1   C2 #8      C3 #9      O2        7   3   2   6     1       0.000     0.000   0.000   2.500   0.000
 O1   C2 #8      C3 #9      C4        7   3   2   2     1    -180.000     0.000   0.362   1.978   0.000
 O2   C3 #9      C2 #8      C1        6   2   3   2     1     180.000     0.000   0.000   2.500   0.000
 O2   C3 #9      C4 #10     C5        6   2   2   3     0     180.000     0.000   0.000  12.000   0.000
 O3   C5 #11     C4 #10     C3        7   3   2   2     1     180.000     0.000   0.362   1.978   0.000
 O3   C5 #11     C6 #12     C1        7   3   2   2     1    -179.999     0.000   0.362   1.978   0.000
 O3   C5 #11     C6 #12     C7        7   3   2   4     1       0.000     0.000   0.000   2.500   0.000
 C1   C2 #8      C3 #9      C4        2   3   2   2     1       0.001     0.000   0.000   2.500   0.000
 C1   C6 #12     C5 #11     C4        2   2   3   2     1      -0.001     0.000   0.000   2.500   0.000
 C2   C1 #7      C6 #12     C5        3   2   2   3     0       0.000     0.000   0.000  12.000   0.000
 C2   C1 #7      C6 #12     C7        3   2   2   4     0    -179.999     0.000   0.000  12.000   0.000
 C2   C3 #9      O2 #5      H1        3   2   6  29     2       0.000     0.000   0.000   3.600   0.000
 C2   C3 #9      C4 #10     C5        3   2   2   3     0      -0.001     0.000   0.000  12.000   0.000
 C3   C2 #8      C1 #7      C6        2   3   2   2     1       0.000     0.000   0.000   2.500   0.000
 C3   C4 #10     C5 #11     C6        2   2   3   2     1       0.001     0.000   0.000   2.500   0.000
 C4   C3 #9      O2 #5      H1        2   2   6  29     0     179.999     0.000  -0.215   2.810  -0.456
 C4   C5 #11     C6 #12     C7        2   3   2   4     1     179.999     0.000   0.000   2.500   0.000
 C8   C9 #15     C10 #16    H2        4   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C8   C9 #15     C11 #17    H3        4   2   1   5     2     180.000     0.000   0.000   0.000   0.000
 C8   C9 #15     C11 #17    H4        4   2   1   5     2     -59.614     0.000   0.000   0.000   0.000
 C8   C9 #15     C11 #17    H5        4   2   1   5     2      59.615     0.000   0.000   0.000   0.000
 C10  C9 #15     C11 #17    H3        2   2   1   5     0      -0.002    -0.034   0.501  -0.410  -0.535
 C10  C9 #15     C11 #17    H4        2   2   1   5     0     120.385    -0.716   0.501  -0.410  -0.535
 C10  C9 #15     C11 #17    H5        2   2   1   5     0    -120.387    -0.716   0.501  -0.410  -0.535
 C11  C9 #15     C10 #16    H2        1   2   2   5     0    -179.998     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.4665


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    37.234    19.534    44.165   -24.632    19.167    -1.467

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      CL1 #1      2.968    1.340    2.714   -1.374    6.584  3.845  0.128 
 O2 #5      CL2 #2      3.007    1.234    2.579   -1.345    6.008  3.866  0.132 
 O2 #5      O1 #4       2.682    0.981    1.877   -0.896   27.367  3.526  0.076 
 O3 #6      CL2 #2      2.956    1.422    2.833   -1.411    6.611  3.845  0.128 
 C1 #7      CL2 #2      4.593   -0.103    0.036   -0.138   -1.546  4.142  0.136 
 C1 #7      O2 #5       3.788   -0.059    0.102   -0.161   -5.278  3.936  0.063 
 C1 #7      O3 #6       3.567   -0.028    0.196   -0.224   -6.061  3.916  0.061 
 C2 #8      CL2 #2      4.066   -0.136    0.125   -0.261   -4.585  4.038  0.136 
 C2 #8      O3 #6       4.098   -0.054    0.023   -0.077  -24.693  3.776  0.066 
 C3 #9      CL1 #1      4.103   -0.136    0.154   -0.290   -0.765  4.142  0.136 
 C3 #9      O3 #6       3.576   -0.030    0.190   -0.220   -3.567  3.916  0.061 
 C4 #10     CL1 #1      4.596   -0.103    0.035   -0.138   -1.545  4.142  0.136 
 C4 #10     O1 #4       3.534   -0.019    0.219   -0.237   -6.115  3.916  0.061 
 C4 #10     C1 #7       2.867    3.076    4.653   -1.577    2.036  4.193  0.068 
 C5 #11     CL1 #1      4.095   -0.135    0.114   -0.249   -4.553  4.038  0.136 
 C5 #11     O1 #4       4.098   -0.054    0.023   -0.077  -24.697  3.776  0.066 
 C5 #11     O2 #5       3.760   -0.067    0.077   -0.144  -18.633  3.799  0.067 
 C5 #11     C2 #8       2.870    1.734    2.862   -1.129   24.978  3.984  0.068 
 C6 #12     CL2 #2      4.122   -0.136    0.145   -0.281   -0.664  4.142  0.136 
 C6 #12     O1 #4       3.593   -0.034    0.179   -0.213   -3.094  3.916  0.061 
 C6 #12     O2 #5       4.273   -0.052    0.022   -0.073   -3.213  3.936  0.063 
 C6 #12     C3 #9       2.888    2.848    4.352   -1.504    0.613  4.193  0.068 
 C7 #13     CL1 #1      3.045    2.581    4.519   -1.938    0.732  4.122  0.137 
 C7 #13     O3 #6       2.795    1.629    2.676   -1.046    3.244  3.889  0.062 
 C7 #13     C2 #8       3.791   -0.049    0.166   -0.215   -2.281  4.073  0.067 
 C7 #13     C3 #9       4.315   -0.065    0.044   -0.109   -0.450  4.174  0.068 
 C7 #13     C4 #10      3.846   -0.042    0.189   -0.231   -0.641  4.174  0.068 
 C8 #14     CL1 #1      3.760   -0.066    0.431   -0.497    0.793  4.122  0.137 
 C8 #14     CL3 #3      4.011   -0.133    0.193   -0.326    0.558  4.122  0.137 
 C8 #14     O3 #6       3.571   -0.036    0.180   -0.215    3.397  3.889  0.062 
 C8 #14     C1 #7       3.531    0.121    0.524   -0.402   -0.698  4.174  0.068 
 C8 #14     C5 #11      3.576    0.023    0.336   -0.314   -2.416  4.073  0.067 
 C9 #15     CL1 #1      4.870   -0.078    0.016   -0.094    0.692  4.142  0.136 
 C9 #15     C6 #12      4.060   -0.065    0.102   -0.167   -0.352  4.193  0.068 
 C10 #16    C6 #12      4.822   -0.043    0.011   -0.054   -0.054  4.193  0.068 
 C10 #16    C7 #13      3.460    0.201    0.660   -0.459    0.046  4.174  0.068 
 C11 #17    CL3 #3      3.210    0.825    1.991   -1.166   -1.478  4.017  0.136 
 C11 #17    C7 #13      3.584    0.009    0.307   -0.298   -0.616  4.053  0.067 
 H1 #18     O1 #4       2.121    0.013    0.109   -0.095  -39.233  2.443  0.019 
 H1 #18     C2 #8       2.355    0.930    1.508   -0.578   25.217  3.299  0.033 
 H1 #18     C4 #10      3.156   -0.022    0.081   -0.102    5.398  3.403  0.031 
 H2 #19     C7 #13      3.459   -0.015    0.072   -0.087   -0.923  3.763  0.025 
 H2 #19     C8 #14      2.624    0.924    1.439   -0.514   -0.908  3.763  0.025 
 H2 #19     C11 #17     3.523   -0.028    0.037   -0.065    1.445  3.599  0.028 
 H3 #20     CL3 #3      2.746    0.979    1.720   -0.740    0.000  3.713  0.053 
 H3 #20     C8 #14      3.452   -0.014    0.074   -0.088    0.000  3.763  0.025 
 H3 #20     C10 #16     2.711    0.689    1.120   -0.431    0.000  3.793  0.025 
 H4 #21     CL3 #3      3.952   -0.046    0.023   -0.070    0.000  3.713  0.053 
 H4 #21     C7 #13      3.698   -0.025    0.031   -0.056    0.000  3.763  0.025 
 H4 #21     C8 #14      2.793    0.446    0.791   -0.345    0.000  3.763  0.025 
 H4 #21     C10 #16     3.230    0.036    0.176   -0.140    0.000  3.793  0.025 
 H5 #22     CL3 #3      3.952   -0.046    0.023   -0.070    0.000  3.713  0.053 
 H5 #22     C7 #13      3.698   -0.025    0.031   -0.056    0.000  3.763  0.025 
 H5 #22     C8 #14      2.793    0.446    0.791   -0.345    0.000  3.763  0.025 
 H5 #22     C10 #16     3.230    0.036    0.176   -0.140    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIHVEB
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    N1 #2        45    O2 #3        32    C1 #4         3
 N2 #5         9    C2 #6         1    O3 #7         6    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2N    N1 #2       NO2    O2 #3       O2N    C1 #4       C=N 
 N2 #5       N=C    C2 #6       CR     O3 #7       -O-    H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.520    N1 #2      0.875    O2 #3     -0.520    C1 #4      0.554
 N2 #5     -0.513    C2 #6      0.061    O3 #7     -0.337    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 N2 #5      0.000    C2 #6      0.000    O3 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     83.07172
 
 Bond Stretching          0.39858
 Angle Bending            8.02534
 Out-of-Plane Bending     0.09499
 Stretch-Bend             0.59255
 Bond Torsion
     Rotatable Bonds      3.90992
     Ring Bonds           0.00000
     Total Torsion        3.90992
 Nonbonded
     vdW Repulsion       13.43709
     vdW Attraction      -6.85301
     Net vdW              6.58408
 Electrostatic           63.46626
 
     RMS gradient =  2.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #2         32   45     0      1.240    1.233    0.007     0.032     9.420
 N1 #2      O2 #3         45   32     0      1.240    1.233    0.007     0.037     9.420
 N1 #2      C1 #4         45    3     0      1.468    1.440    0.028     0.241     4.531
 C1 #4      N2 #5          3    9     0      1.299    1.290    0.009     0.055    10.077
 C1 #4      C2 #6          3    1     0      1.490    1.492   -0.002     0.002     4.190
 N2 #5      O3 #7          9    6     0      1.402    1.395    0.007     0.014     4.491
 C2 #6      H1 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H2 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H3 #10         1    5     0      1.094    1.093    0.001     0.000     4.766
 O3 #7      H4 #11         6   21     0      0.978    0.972    0.006     0.019     7.794

      TOTAL BOND STRAIN ENERGY =     0.3986


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #2      O2    32   45   32    0     125.573    128.036     -2.463      0.198      1.467
 O1   N1 #2      C1    32   45    3    0     118.358    115.589      2.769      0.221      1.343
 O2   N1 #2      C1    32   45    3    0     116.048    115.589      0.459      0.006      1.343
 N1   C1 #4      N2    45    3    9    0     111.883    102.140      9.743      2.903      1.497
 N1   C1 #4      C2    45    3    1    0     117.663    109.019      8.644      1.742      1.132
 N2   C1 #4      C2     9    3    1    0     130.366    119.788     10.578      2.222      0.978
 C1   N2 #5      O3     3    9    6    0     110.806    106.872      3.934      0.521      1.579
 C1   C2 #6      H1     3    1    5    0     111.023    108.385      2.638      0.097      0.650
 C1   C2 #6      H2     3    1    5    0     110.601    108.385      2.216      0.069      0.650
 C1   C2 #6      H3     3    1    5    0     109.193    108.385      0.808      0.009      0.650
 H1   C2 #6      H2     5    1    5    0     107.965    108.836     -0.871      0.009      0.516
 H1   C2 #6      H3     5    1    5    0     109.195    108.836      0.359      0.001      0.516
 H2   C2 #6      H3     5    1    5    0     108.819    108.836     -0.017      0.000      0.516
 N2   O3 #7      H4     9    6   21    0     102.615    101.592      1.023      0.025      1.115

     TOTAL ANGLE STRAIN ENERGY =     8.0253


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #2      O2    32   45   32    0     125.573     -2.463      0.007     -0.013      0.300
 O2   N1 #2      O1    32   45   32    0     125.573     -2.463      0.007     -0.014      0.300
 O1   N1 #2      C1    32   45    3    0     118.358      2.769      0.007      0.014      0.300
 C1   N1 #2      O1     3   45   32    0     118.358      2.769      0.028      0.058      0.300
 O2   N1 #2      C1    32   45    3    0     116.048      0.459      0.007      0.003      0.300
 C1   N1 #2      O2     3   45   32    0     116.048      0.459      0.028      0.010      0.300
 N1   C1 #4      N2    45    3    9    0     111.883      9.743      0.028      0.205      0.300
 N2   C1 #4      N1     9    3   45    0     111.883      9.743      0.009      0.065      0.300
 N1   C1 #4      C2    45    3    1    0     117.663      8.644      0.028      0.182      0.300
 C2   C1 #4      N1     1    3   45    0     117.663      8.644     -0.002     -0.016      0.300
 N2   C1 #4      C2     9    3    1    0     130.366     10.578      0.009      0.070      0.300
 C2   C1 #4      N2     1    3    9    0     130.366     10.578     -0.002     -0.019      0.300
 C1   N2 #5      O3     3    9    6    0     110.806      3.934      0.009      0.026      0.300
 O3   N2 #5      C1     6    9    3    0     110.806      3.934      0.007      0.019      0.300
 C1   C2 #6      H1     3    1    5    0     111.023      2.638     -0.002     -0.003      0.157
 H1   C2 #6      C1     5    1    3    0     111.023      2.638      0.001      0.000      0.115
 C1   C2 #6      H2     3    1    5    0     110.601      2.216     -0.002     -0.002      0.157
 H2   C2 #6      C1     5    1    3    0     110.601      2.216      0.000      0.000      0.115
 C1   C2 #6      H3     3    1    5    0     109.193      0.808     -0.002     -0.001      0.157
 H3   C2 #6      C1     5    1    3    0     109.193      0.808      0.001      0.000      0.115
 H1   C2 #6      H2     5    1    5    0     107.965     -0.871      0.001      0.000      0.115
 H2   C2 #6      H1     5    1    5    0     107.965     -0.871      0.000      0.000      0.115
 H1   C2 #6      H3     5    1    5    0     109.195      0.359      0.001      0.000      0.115
 H3   C2 #6      H1     5    1    5    0     109.195      0.359      0.001      0.000      0.115
 H2   C2 #6      H3     5    1    5    0     108.819     -0.017      0.000      0.000      0.115
 H3   C2 #6      H2     5    1    5    0     108.819     -0.017      0.001      0.000      0.115
 N2   O3 #7      H4     9    6   21    0     102.615      1.023      0.007      0.005      0.300
 H4   O3 #7      N2    21    6    9    0     102.615      1.023      0.006      0.001      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5926


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C1 #4         32 45 32  3         1.513       0.008      0.150
 O1   N1   C1   O2 #3         32 45  3 32        -1.399       0.006      0.150
 O2   N1   C1   O1 #1         32 45  3 32         1.370       0.006      0.150
 N1   C1   N2   C2 #6         45  3  9  1         2.708       0.021      0.130
 N1   C1   C2   N2 #5         45  3  1  9        -2.837       0.023      0.130
 N2   C1   C2   N1 #2          9  3  1 45         3.299       0.031      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0950


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #2      C1 #4      N2       32  45   3   9     0     -32.836     0.529   0.000   1.800   0.000
 O1   N1 #2      C1 #4      C2       32  45   3   1     0     150.221     0.444   0.000   1.800   0.000
 N1   C1 #4      N2 #5      O3       45   3   9   6     0    -177.699     0.026   0.000  16.000   0.000
 N1   C1 #4      C2 #6      H1       45   3   1   5     0     -32.651     0.246   0.000   0.400   0.300
 N1   C1 #4      C2 #6      H2       45   3   1   5     0    -152.484     0.216   0.000   0.400   0.300
 N1   C1 #4      C2 #6      H3       45   3   1   5     0      87.797     0.532   0.000   0.400   0.300
 O2   N1 #2      C1 #4      N2       32  45   3   9     0     148.721     0.485   0.000   1.800   0.000
 O2   N1 #2      C1 #4      C2       32  45   3   1     0     -28.221     0.403   0.000   1.800   0.000
 C1   N2 #5      O3 #7      H4        3   9   6  21     0    -179.067     0.001   0.000   3.600   0.000
 N2   C1 #4      C2 #6      H1        9   3   1   5     0     151.074     0.235   0.000   0.400   0.300
 N2   C1 #4      C2 #6      H2        9   3   1   5     0      31.241     0.248   0.000   0.400   0.300
 N2   C1 #4      C2 #6      H3        9   3   1   5     0     -88.478     0.538   0.000   0.400   0.300
 C2   C1 #4      N2 #5      O3        1   3   9   6     0      -1.254     0.008   0.000  16.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.9099


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    73.960     6.584    13.437    -6.853    63.466     3.910

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      O1 #1       2.625    2.301    3.669   -1.369   24.838  3.709  0.073 
 N2 #5      O2 #3       3.350   -0.024    0.261   -0.285   19.539  3.709  0.073 
 C2 #6      O1 #1       3.603   -0.061    0.133   -0.194   -2.162  3.795  0.069 
 C2 #6      O2 #3       2.776    1.476    2.520   -1.044   -2.796  3.795  0.069 
 O3 #7      O1 #1       4.002   -0.056    0.018   -0.075   14.361  3.590  0.076 
 O3 #7      N1 #2       3.554   -0.048    0.174   -0.223  -20.377  3.827  0.069 
 O3 #7      C2 #6       2.767    1.395    2.402   -1.006   -1.817  3.771  0.068 
 H1 #8      N1 #2       2.659    0.659    1.102   -0.443    0.000  3.667  0.028 
 H1 #8      O2 #3       2.618    0.325    0.678   -0.353    0.000  3.368  0.034 
 H1 #8      N2 #5       3.347   -0.029    0.053   -0.082    0.000  3.489  0.031 
 H2 #9      N1 #2       3.410   -0.020    0.069   -0.089    0.000  3.667  0.028 
 H2 #9      N2 #5       2.769    0.212    0.491   -0.279    0.000  3.489  0.031 
 H2 #9      O3 #7       2.493    0.552    1.007   -0.456    0.000  3.325  0.035 
 H3 #10     N1 #2       3.010    0.102    0.302   -0.200    0.000  3.667  0.028 
 H3 #10     O2 #3       2.958    0.011    0.171   -0.160    0.000  3.368  0.034 
 H3 #10     N2 #5       3.038    0.018    0.172   -0.153    0.000  3.489  0.031 
 H3 #10     O3 #7       3.159   -0.031    0.067   -0.099    0.000  3.325  0.035 
 H4 #11     C1 #4       3.002   -0.015    0.106   -0.121   18.083  3.299  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIKHUG

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          17
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    O1 #3         7    N2 #4        10
 C2 #5         3    O2 #6         7    C3 #7         2    I1 #8        14
 C4 #9         2    C5 #10        1    C6 #11        1    C7 #12        1
 O3 #13        6    C8 #14        1    O4 #15        6    C9 #16        1
 O5 #17        6    H1 #18       28    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24       21
 H8 #25        5    H9 #26       21    H10 #27       5    H11 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CONN   O1 #3       O=CN   N2 #4       NC=O
 C2 #5       C=ON   O2 #6       O=CN   C3 #7       C=C    I1 #8       I   
 C4 #9       C=C    C5 #10      CR     C6 #11      CR     C7 #12      CR  
 O3 #13      OR     C8 #14      CR     O4 #15      OR     C9 #16      CR  
 O5 #17      OR     H1 #18      HNCO   H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HOR 
 H8 #25      HC     H9 #26      HOR    H10 #27     HC     H11 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.469    C1 #2      0.690    O1 #3     -0.570    N2 #4     -0.490
 C2 #5      0.616    O2 #6     -0.570    C3 #7      0.104    I1 #8     -0.090
 C4 #9     -0.041    C5 #10     0.580    C6 #11     0.000    C7 #12     0.280
 O3 #13    -0.680    C8 #14     0.280    O4 #15    -0.680    C9 #16     0.280
 O5 #17    -0.560    H1 #18     0.370    H2 #19     0.150    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.400
 H8 #25     0.000    H9 #26     0.400    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    O2 #6      0.000    C3 #7      0.000    I1 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 O3 #13     0.000    C8 #14     0.000    O4 #15     0.000    C9 #16     0.000
 O5 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -40.26738
 
 Bond Stretching          1.90462
 Angle Bending            5.81878
 Out-of-Plane Bending    -0.03004
 Stretch-Bend             0.56026
 Bond Torsion
     Rotatable Bonds      1.10611
     Ring Bonds           7.60896
     Total Torsion        8.71508
 Nonbonded
     vdW Repulsion       58.88531
     vdW Attraction     -32.89291
     Net vdW             25.99240
 Electrostatic          -83.22848
 
     RMS gradient =  2.60E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.388    1.369    0.019     0.143     5.829
 N1 #1      C4 #9         10    2     0      1.386    1.362    0.024     0.243     6.329
 N1 #1      C5 #10        10    1     0      1.468    1.436    0.032     0.321     4.664
 C1 #2      O1 #3          3    7     0      1.228    1.222    0.006     0.032    12.950
 C1 #2      N2 #4          3   10     0      1.370    1.369    0.001     0.000     5.829
 N2 #4      C2 #5         10    3     0      1.369    1.369    0.000     0.000     5.829
 N2 #4      H1 #18        10   28     0      1.008    1.015   -0.007     0.022     6.663
 C2 #5      O2 #6          3    7     0      1.227    1.222    0.005     0.023    12.950
 C2 #5      C3 #7          3    2     1      1.488    1.468    0.020     0.131     4.565
 C3 #7      I1 #8          2   14     0      2.043    2.025    0.018     0.049     2.062
 C3 #7      C4 #9          2    2     0      1.339    1.333    0.006     0.026     9.505
 C4 #9      H2 #19         2    5     0      1.087    1.083    0.004     0.006     5.170
 C5 #10     C6 #11         1    1     0      1.535    1.508    0.027     0.213     4.258
 C5 #10     O5 #17         1    6     0      1.436    1.418    0.018     0.115     5.047
 C5 #10     H3 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #11     C7 #12         1    1     0      1.523    1.508    0.015     0.068     4.258
 C6 #11     H4 #21         1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #11     H5 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #12     O3 #13         1    6     0      1.431    1.418    0.013     0.058     5.047
 C7 #12     C8 #14         1    1     0      1.534    1.508    0.026     0.193     4.258
 C7 #12     H6 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 O3 #13     H7 #24         6   21     0      0.978    0.972    0.006     0.023     7.794
 C8 #14     O4 #15         1    6     0      1.429    1.418    0.011     0.043     5.047
 C8 #14     C9 #16         1    1     0      1.529    1.508    0.021     0.127     4.258
 C8 #14     H8 #25         1    5     0      1.097    1.093    0.004     0.005     4.766
 O4 #15     H9 #26         6   21     0      0.974    0.972    0.002     0.003     7.794
 C9 #16     O5 #17         1    6     0      1.428    1.418    0.010     0.034     5.047
 C9 #16     H10 #27        1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #16     H11 #28        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.9046


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     121.467    120.703      0.764      0.013      1.000
 C1   N1 #1      C5     3   10    1    0     117.535    119.600     -2.065      0.078      0.821
 C4   N1 #1      C5     2   10    1    0     120.855    118.916      1.939      0.082      1.004
 N1   C1 #2      O1    10    3    7    0     124.443    127.152     -2.709      0.149      0.907
 N1   C1 #2      N2    10    3   10    0     115.550    114.923      0.627      0.014      1.612
 O1   C1 #2      N2     7    3   10    0     120.004    127.152     -7.148      1.067      0.907
 C1   N2 #4      C2     3   10    3    0     126.578    120.274      6.304      0.591      0.709
 C1   N2 #4      H1     3   10   28    0     116.488    120.277     -3.789      0.186      0.575
 C2   N2 #4      H1     3   10   28    0     116.853    120.277     -3.424      0.151      0.575
 N2   C2 #5      O2    10    3    7    0     120.877    127.152     -6.275      0.817      0.907
 N2   C2 #5      C3    10    3    2    1     115.671    111.721      3.950      0.346      1.042
 O2   C2 #5      C3     7    3    2    1     123.449    122.623      0.826      0.014      0.936
 C2   C3 #7      I1     3    2   14    1     120.017    117.111      2.906      0.162      0.891
 C2   C3 #7      C4     3    2    2    1     117.655    111.297      6.358      0.462      0.545
 I1   C3 #7      C4    14    2    2    0     122.326    122.584     -0.258      0.001      0.818
 N1   C4 #9      C3    10    2    2    0     122.990    120.828      2.162      0.101      1.003
 N1   C4 #9      H2    10    2    5    0     116.226    114.859      1.367      0.027      0.667
 C3   C4 #9      H2     2    2    5    0     120.784    121.004     -0.220      0.001      0.535
 N1   C5 #10     C6    10    1    1    0     111.032    109.960      1.072      0.026      1.050
 N1   C5 #10     O5    10    1    6    0     108.893    108.568      0.325      0.003      1.432
 N1   C5 #10     H3    10    1    5    0     108.249    107.646      0.603      0.006      0.740
 C6   C5 #10     O5     1    1    6    0     110.055    108.133      1.922      0.079      0.992
 C6   C5 #10     H3     1    1    5    0     110.366    110.549     -0.183      0.000      0.636
 O5   C5 #10     H3     6    1    5    0     108.171    108.577     -0.406      0.003      0.781
 C5   C6 #11     C7     1    1    1    0     110.745    109.608      1.137      0.024      0.851
 C5   C6 #11     H4     1    1    5    0     109.529    110.549     -1.020      0.015      0.636
 C5   C6 #11     H5     1    1    5    0     109.866    110.549     -0.683      0.007      0.636
 C7   C6 #11     H4     1    1    5    0     108.491    110.549     -2.058      0.060      0.636
 C7   C6 #11     H5     1    1    5    0     110.465    110.549     -0.084      0.000      0.636
 H4   C6 #11     H5     5    1    5    0     107.677    108.836     -1.159      0.015      0.516
 C6   C7 #12     O3     1    1    6    0     109.072    108.133      0.939      0.019      0.992
 C6   C7 #12     C8     1    1    1    0     111.431    109.608      1.823      0.061      0.851
 C6   C7 #12     H6     1    1    5    0     110.378    110.549     -0.171      0.000      0.636
 O3   C7 #12     C8     6    1    1    0     109.626    108.133      1.493      0.048      0.992
 O3   C7 #12     H6     6    1    5    0     106.261    108.577     -2.316      0.093      0.781
 C8   C7 #12     H6     1    1    5    0     109.933    110.549     -0.616      0.005      0.636
 C7   O3 #13     H7     1    6   21    0     106.459    106.503     -0.044      0.000      0.793
 C7   C8 #14     O4     1    1    6    0     109.350    108.133      1.217      0.032      0.992
 C7   C8 #14     C9     1    1    1    0     110.013    109.608      0.405      0.003      0.851
 C7   C8 #14     H8     1    1    5    0     109.419    110.549     -1.130      0.018      0.636
 O4   C8 #14     C9     6    1    1    0     110.181    108.133      2.048      0.090      0.992
 O4   C8 #14     H8     6    1    5    0     108.883    108.577      0.306      0.002      0.781
 C9   C8 #14     H8     1    1    5    0     108.973    110.549     -1.576      0.035      0.636
 C8   O4 #15     H9     1    6   21    0     107.450    106.503      0.947      0.015      0.793
 C8   C9 #16     O5     1    1    6    0     110.704    108.133      2.571      0.141      0.992
 C8   C9 #16     H10    1    1    5    0     111.971    110.549      1.422      0.028      0.636
 C8   C9 #16     H11    1    1    5    0     109.612    110.549     -0.937      0.012      0.636
 O5   C9 #16     H10    6    1    5    0     110.202    108.577      1.625      0.045      0.781
 O5   C9 #16     H11    6    1    5    0     108.026    108.577     -0.551      0.005      0.781
 H10  C9 #16     H11    5    1    5    0     106.149    108.836     -2.687      0.083      0.516
 C5   O5 #17     C9     1    6    1    0     111.725    106.926      4.799      0.584      1.197

     TOTAL ANGLE STRAIN ENERGY =     5.8188


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     121.467      0.764      0.019      0.011      0.300
 C4   N1 #1      C1     2   10    3    0     121.467      0.764      0.024      0.014      0.300
 C1   N1 #1      C5     3   10    1    0     117.535     -2.065      0.019     -0.033      0.340
 C5   N1 #1      C1     1   10    3    0     117.535     -2.065      0.032      0.003     -0.021
 C4   N1 #1      C5     2   10    1    0     120.855      1.939      0.024      0.035      0.300
 C5   N1 #1      C4     1   10    2    0     120.855      1.939      0.032      0.047      0.300
 N1   C1 #2      O1    10    3    7    0     124.443     -2.709      0.019     -0.045      0.353
 O1   C1 #2      N1     7    3   10    0     124.443     -2.709      0.006     -0.031      0.771
 N1   C1 #2      N2    10    3   10    0     115.550      0.627      0.019      0.031      1.050
 N2   C1 #2      N1    10    3   10    0     115.550      0.627      0.001      0.001      1.050
 O1   C1 #2      N2     7    3   10    0     120.004     -7.148      0.006     -0.082      0.771
 N2   C1 #2      O1    10    3    7    0     120.004     -7.148      0.001     -0.004      0.353
 C1   N2 #4      C2     3   10    3    0     126.578      6.304      0.001     -0.002     -0.219
 C2   N2 #4      C1     3   10    3    0     126.578      6.304      0.000      0.001     -0.219
 C1   N2 #4      H1     3   10   28    0     116.488     -3.789      0.001     -0.001      0.137
 H1   N2 #4      C1    28   10    3    0     116.488     -3.789     -0.007      0.004      0.066
 C2   N2 #4      H1     3   10   28    0     116.853     -3.424      0.000      0.000      0.137
 H1   N2 #4      C2    28   10    3    0     116.853     -3.424     -0.007      0.004      0.066
 N2   C2 #5      O2    10    3    7    0     120.877     -6.275      0.000      0.002      0.353
 O2   C2 #5      N2     7    3   10    0     120.877     -6.275      0.005     -0.060      0.771
 N2   C2 #5      C3    10    3    2    1     115.671      3.950      0.000     -0.002      0.600
 C3   C2 #5      N2     2    3   10    1     115.671      3.950      0.020      0.060      0.298
 O2   C2 #5      C3     7    3    2    1     123.449      0.826      0.005      0.008      0.794
 C3   C2 #5      O2     2    3    7    1     123.449      0.826      0.020      0.009      0.214
 C2   C3 #7      I1     3    2   14    1     120.017      2.906      0.020      0.045      0.300
 I1   C3 #7      C2    14    2    3    1     120.017      2.906      0.018      0.067      0.500
 C2   C3 #7      C4     3    2    2    2     117.655      6.358      0.020      0.036      0.112
 C4   C3 #7      C2     2    2    3    2     117.655      6.358      0.006      0.015      0.155
 I1   C3 #7      C4    14    2    2    0     122.326     -0.258      0.018     -0.006      0.500
 C4   C3 #7      I1     2    2   14    0     122.326     -0.258      0.006     -0.001      0.300
 N1   C4 #9      C3    10    2    2    0     122.990      2.162      0.024      0.038      0.300
 C3   C4 #9      N1     2    2   10    0     122.990      2.162      0.006      0.010      0.300
 N1   C4 #9      H2    10    2    5    0     116.226      1.367      0.024      0.024      0.300
 H2   C4 #9      N1     5    2   10    0     116.226      1.367      0.004      0.001      0.100
 C3   C4 #9      H2     2    2    5    0     120.784     -0.220      0.006     -0.001      0.207
 H2   C4 #9      C3     5    2    2    0     120.784     -0.220      0.004      0.000      0.157
 N1   C5 #10     C6    10    1    1    0     111.032      1.072      0.032      0.029      0.338
 C6   C5 #10     N1     1    1   10    0     111.032      1.072      0.027      0.014      0.187
 N1   C5 #10     O5    10    1    6    0     108.893      0.325      0.032      0.008      0.300
 O5   C5 #10     N1     6    1   10    0     108.893      0.325      0.018      0.004      0.300
 N1   C5 #10     H3    10    1    5    0     108.249      0.603      0.032      0.013      0.261
 H3   C5 #10     N1     5    1   10    0     108.249      0.603      0.005      0.000      0.043
 C6   C5 #10     O5     1    1    6    0     110.055      1.922      0.027      0.023      0.173
 O5   C5 #10     C6     6    1    1    0     110.055      1.922      0.018      0.036      0.417
 C6   C5 #10     H3     1    1    5    0     110.366     -0.183      0.027     -0.003      0.227
 H3   C5 #10     C6     5    1    1    0     110.366     -0.183      0.005      0.000      0.070
 O5   C5 #10     H3     6    1    5    0     108.171     -0.406      0.018     -0.008      0.436
 H3   C5 #10     O5     5    1    6    0     108.171     -0.406      0.005      0.000      0.013
 C5   C6 #11     C7     1    1    1    0     110.745      1.137      0.027      0.016      0.206
 C7   C6 #11     C5     1    1    1    0     110.745      1.137      0.015      0.009      0.206
 C5   C6 #11     H4     1    1    5    0     109.529     -1.020      0.027     -0.016      0.227
 H4   C6 #11     C5     5    1    1    0     109.529     -1.020      0.004     -0.001      0.070
 C5   C6 #11     H5     1    1    5    0     109.866     -0.683      0.027     -0.011      0.227
 H5   C6 #11     C5     5    1    1    0     109.866     -0.683      0.003      0.000      0.070
 C7   C6 #11     H4     1    1    5    0     108.491     -2.058      0.015     -0.018      0.227
 H4   C6 #11     C7     5    1    1    0     108.491     -2.058      0.004     -0.002      0.070
 C7   C6 #11     H5     1    1    5    0     110.465     -0.084      0.015     -0.001      0.227
 H5   C6 #11     C7     5    1    1    0     110.465     -0.084      0.003      0.000      0.070
 H4   C6 #11     H5     5    1    5    0     107.677     -1.159      0.004     -0.001      0.115
 H5   C6 #11     H4     5    1    5    0     107.677     -1.159      0.003     -0.001      0.115
 C6   C7 #12     O3     1    1    6    0     109.072      0.939      0.015      0.006      0.173
 O3   C7 #12     C6     6    1    1    0     109.072      0.939      0.013      0.013      0.417
 C6   C7 #12     C8     1    1    1    0     111.431      1.823      0.015      0.014      0.206
 C8   C7 #12     C6     1    1    1    0     111.431      1.823      0.026      0.024      0.206
 C6   C7 #12     H6     1    1    5    0     110.378     -0.171      0.015     -0.001      0.227
 H6   C7 #12     C6     5    1    1    0     110.378     -0.171      0.003      0.000      0.070
 O3   C7 #12     C8     6    1    1    0     109.626      1.493      0.013      0.020      0.417
 C8   C7 #12     O3     1    1    6    0     109.626      1.493      0.026      0.017      0.173
 O3   C7 #12     H6     6    1    5    0     106.261     -2.316      0.013     -0.032      0.436
 H6   C7 #12     O3     5    1    6    0     106.261     -2.316      0.003      0.000      0.013
 C8   C7 #12     H6     1    1    5    0     109.933     -0.616      0.026     -0.009      0.227
 H6   C7 #12     C8     5    1    1    0     109.933     -0.616      0.003      0.000      0.070
 C7   O3 #13     H7     1    6   21    0     106.459     -0.044      0.013      0.000      0.256
 H7   O3 #13     C7    21    6    1    0     106.459     -0.044      0.006      0.000      0.143
 C7   C8 #14     O4     1    1    6    0     109.350      1.217      0.026      0.014      0.173
 O4   C8 #14     C7     6    1    1    0     109.350      1.217      0.011      0.014      0.417
 C7   C8 #14     C9     1    1    1    0     110.013      0.405      0.026      0.005      0.206
 C9   C8 #14     C7     1    1    1    0     110.013      0.405      0.021      0.004      0.206
 C7   C8 #14     H8     1    1    5    0     109.419     -1.130      0.026     -0.017      0.227
 H8   C8 #14     C7     5    1    1    0     109.419     -1.130      0.004     -0.001      0.070
 O4   C8 #14     C9     6    1    1    0     110.181      2.048      0.011      0.023      0.417
 C9   C8 #14     O4     1    1    6    0     110.181      2.048      0.021      0.019      0.173
 O4   C8 #14     H8     6    1    5    0     108.883      0.306      0.011      0.004      0.436
 H8   C8 #14     O4     5    1    6    0     108.883      0.306      0.004      0.000      0.013
 C9   C8 #14     H8     1    1    5    0     108.973     -1.576      0.021     -0.019      0.227
 H8   C8 #14     C9     5    1    1    0     108.973     -1.576      0.004     -0.001      0.070
 C8   O4 #15     H9     1    6   21    0     107.450      0.947      0.011      0.007      0.256
 H9   O4 #15     C8    21    6    1    0     107.450      0.947      0.002      0.001      0.143
 C8   C9 #16     O5     1    1    6    0     110.704      2.571      0.021      0.023      0.173
 O5   C9 #16     C8     6    1    1    0     110.704      2.571      0.010      0.026      0.417
 C8   C9 #16     H10    1    1    5    0     111.971      1.422      0.021      0.017      0.227
 H10  C9 #16     C8     5    1    1    0     111.971      1.422      0.004      0.001      0.070
 C8   C9 #16     H11    1    1    5    0     109.612     -0.937      0.021     -0.011      0.227
 H11  C9 #16     C8     5    1    1    0     109.612     -0.937      0.003      0.000      0.070
 O5   C9 #16     H10    6    1    5    0     110.202      1.625      0.010      0.018      0.436
 H10  C9 #16     O5     5    1    6    0     110.202      1.625      0.004      0.000      0.013
 O5   C9 #16     H11    6    1    5    0     108.026     -0.551      0.010     -0.006      0.436
 H11  C9 #16     O5     5    1    6    0     108.026     -0.551      0.003      0.000      0.013
 H10  C9 #16     H11    5    1    5    0     106.149     -2.687      0.004     -0.003      0.115
 H11  C9 #16     H10    5    1    5    0     106.149     -2.687      0.003     -0.002      0.115
 C5   O5 #17     C9     1    6    1    0     111.725      4.799      0.018      0.067      0.309
 C9   O5 #17     C5     1    6    1    0     111.725      4.799      0.010      0.037      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5603


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C5 #10         3 10  2  1         3.826      -0.006     -0.020
 C1   N1   C5   C4 #9          3 10  1  2        -3.680      -0.006     -0.020
 C4   N1   C5   C1 #2          2 10  1  3         3.801      -0.006     -0.020
 N1   C1   O1   N2 #4         10  3  7 10         0.518       0.001      0.113
 N1   C1   N2   O1 #3         10  3 10  7        -0.474       0.001      0.113
 O1   C1   N2   N1 #1          7  3 10 10         0.494       0.001      0.113
 C1   N2   C2   H1 #18         3 10  3 28        -3.026      -0.006     -0.030
 C1   N2   H1   C2 #5          3 10 28  3         2.715      -0.005     -0.030
 C2   N2   H1   C1 #2          3 10 28  3        -2.724      -0.005     -0.030
 N2   C2   O2   C3 #7         10  3  7  2         0.556       0.001      0.116
 N2   C2   C3   O2 #6         10  3  2  7        -0.529       0.001      0.116
 O2   C2   C3   N2 #4          7  3  2 10         0.572       0.001      0.116
 C2   C3   I1   C4 #9          3  2 14  2         0.396       0.000      0.020
 C2   C3   C4   I1 #8          3  2  2 14        -0.387       0.000      0.020
 I1   C3   C4   C2 #5         14  2  2  3         0.406       0.000      0.020
 N1   C4   C3   H2 #19        10  2  2  5        -0.189       0.000      0.020
 N1   C4   H2   C3 #7         10  2  5  2         0.177       0.000      0.020
 C3   C4   H2   N1 #1          2  2  5 10        -0.185       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0300


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #4      C2       10   3  10   3     0       3.429     0.021   0.000   6.000   0.000
 N1   C1 #2      N2 #4      H1       10   3  10  28     0    -179.953     0.000   0.000   3.495   1.291
 N1   C4 #9      C3 #7      C2       10   2   2   3     0      -0.466     0.001   0.000  12.000   0.000
 N1   C4 #9      C3 #7      I1       10   2   2  14     0     179.992     0.000   0.000  12.000   0.000
 N1   C5 #10     C6 #11     C7       10   1   1   1     0     176.070     0.003   0.000   0.000   0.300
 N1   C5 #10     C6 #11     H4       10   1   1   5     0      56.455     0.004   0.000   0.000   0.427
 N1   C5 #10     C6 #11     H5       10   1   1   5     0     -61.627     0.001   0.000   0.000   0.427
 N1   C5 #10     O5 #17     C9       10   1   6   1     0     175.321     0.003   0.000   0.000   0.200
 C1   N1 #1      C4 #9      C3        3  10   2   2     0       2.065     0.008   0.000   6.000   0.000
 C1   N1 #1      C4 #9      H2        3  10   2   5     0    -178.146     0.006   0.000   6.000   0.000
 C1   N1 #1      C5 #10     C6        3  10   1   1     0      87.391     0.565  -1.027   0.694   0.948
 C1   N1 #1      C5 #10     O5        3  10   1   6     0    -151.282     0.466   0.000   0.000   1.000
 C1   N1 #1      C5 #10     H3        3  10   1   5     0     -33.900    -1.488  -2.099   1.363   0.021
 C1   N2 #4      C2 #5      O2        3  10   3   7     0     177.416    -0.001   0.776  -0.585  -0.145
 C1   N2 #4      C2 #5      C3        3  10   3   2     2      -1.967     0.007   0.000   6.000   0.000
 O1   C1 #2      N1 #1      C4        7   3  10   2     0     176.093     0.028   0.000   6.000   0.000
 O1   C1 #2      N1 #1      C5        7   3  10   1     0       0.408    -0.466  -0.319   6.294  -0.147
 O1   C1 #2      N2 #4      C2        7   3  10   3     0    -176.024    -0.003   0.776  -0.585  -0.145
 O1   C1 #2      N2 #4      H1        7   3  10  28     0       0.594     0.982   1.435   4.975  -0.454
 N2   C1 #2      N1 #1      C4       10   3  10   2     0      -3.333     0.020   0.000   6.000   0.000
 N2   C1 #2      N1 #1      C5       10   3  10   1     0    -179.017     0.002   0.000   6.000   0.000
 N2   C2 #5      C3 #7      I1       10   3   2  14     1     179.899     0.000   0.000   2.500   0.000
 N2   C2 #5      C3 #7      C4       10   3   2   2     1       0.345     0.475   0.095   1.583   0.380
 C2   C3 #7      C4 #9      H2        3   2   2   5     0     179.754     0.000   0.000  12.000   0.000
 O2   C2 #5      N2 #4      H1        7   3  10  28     0       0.809     0.982   1.435   4.975  -0.454
 O2   C2 #5      C3 #7      I1        7   3   2  14     1       0.533     0.000   0.000   2.500   0.000
 O2   C2 #5      C3 #7      C4        7   3   2   2     1    -179.020     0.001   0.362   1.978   0.000
 C3   C2 #5      N2 #4      H1        2   3  10  28     2    -178.574     0.005  -0.287   7.142   0.120
 C3   C4 #9      N1 #1      C5        2   2  10   1     0     177.607     0.010   0.000   6.000   0.000
 I1   C3 #7      C4 #9      H2       14   2   2   5     0       0.212     0.000   0.000  12.000   0.000
 C4   N1 #1      C5 #10     C6        2  10   1   1     0     -88.321     0.137   0.000   0.000   0.300
 C4   N1 #1      C5 #10     O5        2  10   1   6     0      33.006     0.126   0.000   0.000   0.300
 C4   N1 #1      C5 #10     H3        2  10   1   5     0     150.387     0.147   0.000   0.000   0.300
 C5   N1 #1      C4 #9      H2        1  10   2   5     0      -2.604     0.012   0.000   6.000   0.000
 C5   C6 #11     C7 #12     O3        1   1   1   6     0      71.012     1.154  -0.688   1.757   0.477
 C5   C6 #11     C7 #12     C8        1   1   1   1     0     -50.152     0.507   0.103   0.681   0.332
 C5   C6 #11     C7 #12     H6        1   1   1   5     0    -172.598     0.002   0.639  -0.630   0.264
 C5   O5 #17     C9 #16     C8        1   6   1   1     0      63.552     0.120  -0.681   0.755   0.755
 C5   O5 #17     C9 #16     H10       1   6   1   5     0     -60.869     0.668   0.571   0.319   0.570
 C5   O5 #17     C9 #16     H11       1   6   1   5     0    -176.426     0.007   0.571   0.319   0.570
 C6   C5 #10     O5 #17     C9        1   1   6   1     0     -62.757     0.104  -0.681   0.755   0.755
 C6   C7 #12     O3 #13     H7        1   1   6  21     0    -161.441     0.079   0.000   0.270   0.237
 C6   C7 #12     C8 #14     O4        1   1   1   6     0     171.268     0.061  -0.688   1.757   0.477
 C6   C7 #12     C8 #14     C9        1   1   1   1     0      50.134     0.507   0.103   0.681   0.332
 C6   C7 #12     C8 #14     H8        1   1   1   5     0     -69.555    -0.106   0.639  -0.630   0.264
 C7   C6 #11     C5 #10     O5        1   1   1   6     0      55.428     0.659  -0.688   1.757   0.477
 C7   C6 #11     C5 #10     H3        1   1   1   5     0     -63.889    -0.045   0.639  -0.630   0.264
 C7   C8 #14     O4 #15     H9        1   1   6  21     0      73.536     0.277   0.000   0.270   0.237
 C7   C8 #14     C9 #16     O5        1   1   1   6     0     -56.066     0.678  -0.688   1.757   0.477
 C7   C8 #14     C9 #16     H10       1   1   1   5     0      67.340    -0.084   0.639  -0.630   0.264
 C7   C8 #14     C9 #16     H11       1   1   1   5     0    -175.135     0.001   0.639  -0.630   0.264
 O3   C7 #12     C6 #11     H4        6   1   1   5     0    -168.751     0.058  -0.654   1.072   0.279
 O3   C7 #12     C6 #11     H5        6   1   1   5     0     -50.941     0.129  -0.654   1.072   0.279
 O3   C7 #12     C8 #14     O4        6   1   1   6     0      50.428     1.223   0.408   1.397   0.961
 O3   C7 #12     C8 #14     C9        6   1   1   1     0     -70.707     1.144  -0.688   1.757   0.477
 O3   C7 #12     C8 #14     H8        6   1   1   5     0     169.604     0.050  -0.654   1.072   0.279
 C8   C7 #12     C6 #11     H4        1   1   1   5     0      70.085    -0.111   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H5        1   1   1   5     0    -172.104     0.002   0.639  -0.630   0.264
 C8   C7 #12     O3 #13     H7        1   1   6  21     0     -39.183     0.171   0.000   0.270   0.237
 O4   C8 #14     C7 #12     H6        6   1   1   5     0     -66.031     0.442  -0.654   1.072   0.279
 O4   C8 #14     C9 #16     O5        6   1   1   6     0    -176.701     0.012   0.408   1.397   0.961
 O4   C8 #14     C9 #16     H10       6   1   1   5     0     -53.295     0.175  -0.654   1.072   0.279
 O4   C8 #14     C9 #16     H11       6   1   1   5     0      64.230     0.404  -0.654   1.072   0.279
 C9   C8 #14     C7 #12     H6        1   1   1   5     0     172.835     0.002   0.639  -0.630   0.264
 C9   C8 #14     O4 #15     H9        1   1   6  21     0    -165.431     0.050   0.000   0.270   0.237
 C9   O5 #17     C5 #10     H3        1   6   1   5     0      57.890     0.668   0.571   0.319   0.570
 O5   C5 #10     C6 #11     H4        6   1   1   5     0     -64.188     0.403  -0.654   1.072   0.279
 O5   C5 #10     C6 #11     H5        6   1   1   5     0     177.730     0.002  -0.654   1.072   0.279
 O5   C9 #16     C8 #14     H8        6   1   1   5     0      63.894     0.396  -0.654   1.072   0.279
 H3   C5 #10     C6 #11     H4        5   1   1   5     0     176.495    -0.002   0.284  -1.386   0.314
 H3   C5 #10     C6 #11     H5        5   1   1   5     0      58.413    -0.789   0.284  -1.386   0.314
 H4   C6 #11     C7 #12     H6        5   1   1   5     0     -52.361    -0.628   0.284  -1.386   0.314
 H5   C6 #11     C7 #12     H6        5   1   1   5     0      65.450    -0.939   0.284  -1.386   0.314
 H6   C7 #12     O3 #13     H7        5   1   6  21     0      79.570     0.168   0.596  -0.276   0.346
 H6   C7 #12     C8 #14     H8        5   1   1   5     0      53.146    -0.650   0.284  -1.386   0.314
 H8   C8 #14     O4 #15     H9        5   1   6  21     0     -45.972     0.407   0.596  -0.276   0.346
 H8   C8 #14     C9 #16     H10       5   1   1   5     0    -172.700    -0.010   0.284  -1.386   0.314
 H8   C8 #14     C9 #16     H11       5   1   1   5     0     -55.175    -0.706   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     8.7151


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -56.130    25.992    58.885   -32.893   -83.228     1.106

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #1       2.789    2.170    3.465   -1.295  -25.335  3.938  0.070 
 C2 #5      O1 #3       3.536   -0.051    0.150   -0.201  -24.367  3.776  0.066 
 O2 #6      N1 #1       4.015   -0.059    0.026   -0.084   21.844  3.717  0.070 
 O2 #6      C1 #2       3.543   -0.052    0.146   -0.199  -27.261  3.776  0.066 
 C3 #7      C1 #2       2.840    2.612    4.032   -1.420    6.207  4.095  0.067 
 C3 #7      O1 #3       4.067   -0.058    0.037   -0.095   -4.800  3.916  0.061 
 I1 #8      N1 #1       4.301   -0.166    0.220   -0.386    2.417  4.394  0.168 
 I1 #8      C1 #2       4.883   -0.130    0.047   -0.177   -4.180  4.421  0.170 
 I1 #8      N2 #4       4.319   -0.167    0.209   -0.376    2.514  4.394  0.168 
 I1 #8      O2 #6       3.273    1.742    3.350   -1.608    3.845  4.297  0.138 
 C4 #9      O1 #3       3.561   -0.027    0.200   -0.226    1.612  3.916  0.061 
 C4 #9      N2 #4       2.703    3.958    5.810   -1.852    1.817  4.055  0.068 
 C4 #9      O2 #6       3.556   -0.025    0.203   -0.228    1.614  3.916  0.061 
 C5 #10     O1 #3       2.776    1.213    2.139   -0.927  -29.140  3.747  0.067 
 C5 #10     N2 #4       3.674   -0.056    0.155   -0.211  -19.010  3.914  0.070 
 C5 #10     C2 #5       4.256   -0.058    0.027   -0.085   27.541  3.961  0.068 
 C5 #10     C3 #7       3.729   -0.035    0.202   -0.238    3.992  4.075  0.067 
 C5 #10     I1 #8       5.448   -0.072    0.010   -0.083   -3.153  4.407  0.167 
 C6 #11     C1 #2       3.238    0.270    0.772   -0.502    0.000  3.961  0.068 
 C6 #11     O1 #3       3.387   -0.022    0.235   -0.257    0.000  3.747  0.067 
 C6 #11     N2 #4       4.413   -0.049    0.015   -0.064    0.000  3.914  0.070 
 C6 #11     C3 #7       4.460   -0.053    0.021   -0.074    0.000  4.075  0.067 
 C6 #11     C4 #9       3.289    0.338    0.873   -0.535    0.000  4.075  0.067 
 C7 #12     N1 #1       3.817   -0.068    0.096   -0.165   -8.460  3.914  0.070 
 C7 #12     C4 #9       4.603   -0.046    0.014   -0.060   -0.819  4.075  0.067 
 O3 #13     N1 #1       4.346   -0.043    0.010   -0.053   24.097  3.742  0.071 
 O3 #13     C5 #10      3.008    0.424    1.012   -0.589  -32.125  3.771  0.068 
 C8 #14     N1 #1       4.246   -0.058    0.024   -0.082  -10.152  3.914  0.070 
 C8 #14     C5 #10      2.894    1.367    2.362   -0.995   13.741  3.938  0.068 
 O4 #15     C5 #10      4.165   -0.052    0.019   -0.071  -31.079  3.771  0.068 
 O4 #15     C6 #11      3.766   -0.068    0.069   -0.137    0.000  3.771  0.068 
 O4 #15     O3 #13      2.740    0.826    1.655   -0.829   41.277  3.558  0.076 
 C9 #16     N1 #1       3.649   -0.052    0.169   -0.221   -8.844  3.914  0.070 
 C9 #16     C4 #9       4.158   -0.065    0.051   -0.117   -0.906  4.075  0.067 
 C9 #16     C6 #11      2.880    1.452    2.479   -1.026    0.000  3.938  0.068 
 C9 #16     O3 #13      3.007    0.428    1.018   -0.591  -15.514  3.771  0.068 
 O5 #17     C1 #2       3.595   -0.058    0.135   -0.193  -26.404  3.799  0.067 
 O5 #17     O1 #3       4.087   -0.047    0.011   -0.058   25.624  3.526  0.076 
 O5 #17     C3 #7       4.059   -0.060    0.042   -0.102   -4.724  3.936  0.063 
 O5 #17     C4 #9       2.746    2.299    3.581   -1.282    2.045  3.936  0.063 
 O5 #17     C7 #12      2.874    0.853    1.643   -0.790  -13.357  3.771  0.068 
 O5 #17     O3 #13      3.559   -0.076    0.076   -0.152   35.041  3.558  0.076 
 O5 #17     O4 #15      3.680   -0.073    0.049   -0.122   25.425  3.558  0.076 
 H1 #18     O1 #3       2.439   -0.019    0.019   -0.038  -21.106  2.443  0.019 
 H1 #18     O2 #6       2.459   -0.019    0.018   -0.036  -20.938  2.443  0.019 
 H1 #18     C3 #7       3.334   -0.031    0.041   -0.072    2.843  3.403  0.031 
 H1 #18     C4 #9       3.711   -0.025    0.010   -0.035   -1.339  3.403  0.031 
 H2 #19     C1 #2       3.372   -0.019    0.070   -0.089    7.533  3.633  0.027 
 H2 #19     N2 #4       3.788   -0.026    0.013   -0.040   -6.359  3.563  0.030 
 H2 #19     C2 #5       3.429   -0.023    0.057   -0.080    6.610  3.633  0.027 
 H2 #19     I1 #8       3.092    1.049    1.821   -0.772   -1.070  4.198  0.053 
 H2 #19     C5 #10      2.635    0.593    1.016   -0.422    8.072  3.599  0.028 
 H2 #19     C6 #11      3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H2 #19     C9 #16      3.699   -0.027    0.020   -0.047    3.720  3.599  0.028 
 H2 #19     O5 #17      2.372    1.010    1.636   -0.626  -11.516  3.325  0.035 
 H3 #20     C1 #2       2.548    0.953    1.496   -0.543    0.000  3.633  0.027 
 H3 #20     O1 #3       2.439    0.628    1.120   -0.492    0.000  3.280  0.036 
 H3 #20     C4 #9       3.320    0.011    0.128   -0.117    0.000  3.793  0.025 
 H3 #20     C7 #12      2.799    0.263    0.550   -0.287    0.000  3.599  0.028 
 H3 #20     O3 #13      2.731    0.127    0.381   -0.253    0.000  3.325  0.035 
 H3 #20     C8 #14      3.260   -0.010    0.096   -0.107    0.000  3.599  0.028 
 H3 #20     C9 #16      2.588    0.734    1.207   -0.473    0.000  3.599  0.028 
 H4 #21     N1 #1       2.698    0.407    0.767   -0.360    0.000  3.563  0.030 
 H4 #21     C1 #2       3.630   -0.027    0.028   -0.055    0.000  3.633  0.027 
 H4 #21     C4 #9       3.051    0.133    0.334   -0.202    0.000  3.793  0.025 
 H4 #21     O3 #13      3.338   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H4 #21     C8 #14      2.832    0.219    0.484   -0.266    0.000  3.599  0.028 
 H4 #21     C9 #16      3.323   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H4 #21     O5 #17      2.722    0.137    0.396   -0.259    0.000  3.325  0.035 
 H4 #21     H2 #19      2.900   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H4 #21     H3 #20      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H5 #22     N1 #1       2.743    0.323    0.647   -0.324    0.000  3.563  0.030 
 H5 #22     C1 #2       3.029    0.072    0.251   -0.179    0.000  3.633  0.027 
 H5 #22     O1 #3       2.920   -0.001    0.154   -0.154    0.000  3.280  0.036 
 H5 #22     C4 #9       3.725   -0.024    0.031   -0.055    0.000  3.793  0.025 
 H5 #22     O3 #13      2.602    0.301    0.647   -0.346    0.000  3.325  0.035 
 H5 #22     C8 #14      3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H5 #22     C9 #16      3.854   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H5 #22     O5 #17      3.380   -0.035    0.029   -0.063    0.000  3.325  0.035 
 H5 #22     H3 #20      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H6 #23     C5 #10      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H6 #23     O4 #15      2.724    0.135    0.393   -0.258    0.000  3.325  0.035 
 H6 #23     C9 #16      3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H6 #23     H4 #21      2.430    0.084    0.243   -0.159    0.000  2.970  0.022 
 H6 #23     H5 #22      2.543    0.027    0.145   -0.118    0.000  2.970  0.022 
 H7 #24     C6 #11      3.222   -0.033    0.041   -0.074    0.000  3.276  0.033 
 H7 #24     C8 #14      2.410    0.658    1.140   -0.482   11.339  3.276  0.033 
 H7 #24     O4 #15      2.187    0.002    0.085   -0.083  -40.383  2.469  0.019 
 H7 #24     C9 #16      3.079   -0.027    0.072   -0.099   11.885  3.276  0.033 
 H7 #24     H6 #23      2.385    0.028    0.146   -0.118    0.000  2.792  0.021 
 H8 #25     C5 #10      3.336   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H8 #25     C6 #11      2.843    0.206    0.465   -0.259    0.000  3.599  0.028 
 H8 #25     O3 #13      3.360   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H8 #25     O5 #17      2.712    0.147    0.413   -0.265    0.000  3.325  0.035 
 H8 #25     H4 #21      2.711   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H8 #25     H6 #23      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H9 #26     C7 #12      2.677    0.133    0.378   -0.246   10.229  3.276  0.033 
 H9 #26     C9 #16      3.250   -0.033    0.037   -0.070    8.453  3.276  0.033 
 H9 #26     H6 #23      2.577   -0.014    0.058   -0.071    0.000  2.792  0.021 
 H9 #26     H7 #24      2.611   -0.022    0.022   -0.043   19.965  2.614  0.022 
 H9 #26     H8 #25      2.216    0.144    0.333   -0.189    0.000  2.792  0.021 
 H10 #27    C5 #10      2.640    0.579    0.996   -0.417    0.000  3.599  0.028 
 H10 #27    C6 #11      3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H10 #27    C7 #12      2.838    0.212    0.474   -0.262    0.000  3.599  0.028 
 H10 #27    O3 #13      2.780    0.086    0.312   -0.226    0.000  3.325  0.035 
 H10 #27    O4 #15      2.668    0.199    0.493   -0.295    0.000  3.325  0.035 
 H10 #27    H3 #20      2.375    0.129    0.313   -0.184    0.000  2.970  0.022 
 H10 #27    H7 #24      2.754   -0.021    0.025   -0.046    0.000  2.792  0.021 
 H10 #27    H8 #25      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H11 #28    C5 #10      3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H11 #28    C6 #11      3.873   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H11 #28    C7 #12      3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H11 #28    O4 #15      2.715    0.144    0.407   -0.263    0.000  3.325  0.035 
 H11 #28    H8 #25      2.448    0.072    0.224   -0.151    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JILWUW

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON DICOORD N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        76    N2 #2        76    C1 #3        78    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        78
 C7 #9        78    N3 #10       45    O1 #11       32    O2 #12       32
 N4 #13       45    O3 #14       32    O4 #15       32    H1 #16        5
 H2 #17        5    H3 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5M    N2 #2       N5M    C1 #3       C5     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       C5  
 C7 #9       C5     N3 #10      NO2    O1 #11      O2N    O2 #12      O2N 
 N4 #13      NO2    O3 #14      O2N    O4 #15      O2N    H1 #16      HC  
 H2 #17      HC     H3 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.775    N2 #2     -0.775    C1 #3      0.367    C2 #4     -0.109
 C3 #5      0.133    C4 #6     -0.150    C5 #7     -0.109    C6 #8      0.234
 C7 #9     -0.041    N3 #10     0.948    O1 #11    -0.520    O2 #12    -0.520
 N4 #13     0.907    O3 #14    -0.520    O4 #15    -0.520    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1     -0.500    N2 #2     -0.500    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N3 #10     0.000    O1 #11     0.000    O2 #12     0.000
 N4 #13     0.000    O3 #14     0.000    O4 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    116.51674
 
 Bond Stretching          3.32060
 Angle Bending            9.51318
 Out-of-Plane Bending     0.06543
 Stretch-Bend             0.50457
 Bond Torsion
     Rotatable Bonds      1.85326
     Ring Bonds           0.01735
     Total Torsion        1.87061
 Nonbonded
     vdW Repulsion       45.60095
     vdW Attraction     -21.82851
     Net vdW             23.77244
 Electrostatic           77.46990
 
     RMS gradient =  4.00E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         76   76     0      1.351    1.357   -0.006     0.010     4.286
 N1 #1      C6 #8         76   78     0      1.347    1.345    0.002     0.003     6.824
 N2 #2      C1 #3         76   78     0      1.357    1.345    0.012     0.065     6.824
 C1 #3      C7 #9         78   78     0      1.382    1.374    0.008     0.026     5.573
 C1 #3      N3 #10        78   45     0      1.425    1.385    0.040     0.611     5.724
 C2 #4      C3 #5         37   37     0      1.405    1.374    0.031     0.359     5.573
 C2 #4      C7 #9         37   78     0      1.395    1.375    0.020     0.194     6.719
 C2 #4      H1 #16        37    5     0      1.083    1.084   -0.001     0.000     5.306
 C3 #5      C4 #6         37   37     0      1.411    1.374    0.037     0.508     5.573
 C3 #5      N4 #13        37   45     0      1.468    1.431    0.037     0.436     4.705
 C4 #6      C5 #7         37   37     0      1.398    1.374    0.024     0.225     5.573
 C4 #6      H2 #17        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #7      C6 #8         37   78     0      1.404    1.375    0.029     0.383     6.719
 C5 #7      H3 #18        37    5     0      1.082    1.084   -0.002     0.001     5.306
 C6 #8      C7 #9         78   78     0      1.400    1.374    0.026     0.266     5.573
 N3 #10     O1 #11        45   32     0      1.242    1.233    0.009     0.055     9.420
 N3 #10     O2 #12        45   32     0      1.246    1.233    0.013     0.106     9.420
 N4 #13     O3 #14        45   32     0      1.240    1.233    0.007     0.030     9.420
 N4 #13     O4 #15        45   32     0      1.241    1.233    0.008     0.038     9.420

      TOTAL BOND STRAIN ENERGY =     3.3206


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    76   76   78    0     107.858    103.519      4.339      0.597      1.493
 N1   N2 #2      C1    76   76   78    0     107.109    103.519      3.590      0.411      1.493
 N2   C1 #3      C7    76   78   78    0     111.780    111.900     -0.120      0.000      1.159
 N2   C1 #3      N3    76   78   45    0     120.076    114.467      5.609      0.795      1.199
 C7   C1 #3      N3    78   78   45    0     128.128    125.050      3.078      0.186      0.915
 C3   C2 #4      C7    37   37   78    0     115.323    116.439     -1.116      0.027      0.974
 C3   C2 #4      H1    37   37    5    0     123.446    120.571      2.875      0.100      0.563
 C7   C2 #4      H1    78   37    5    0     121.231    119.432      1.799      0.039      0.563
 C2   C3 #5      C4    37   37   37    0     122.160    119.977      2.183      0.069      0.669
 C2   C3 #5      N4    37   37   45    0     118.804    112.337      6.467      0.975      1.114
 C4   C3 #5      N4    37   37   45    0     119.035    112.337      6.698      1.045      1.114
 C3   C4 #6      C5    37   37   37    0     120.860    119.977      0.883      0.011      0.669
 C3   C4 #6      H2    37   37    5    0     121.059    120.571      0.488      0.003      0.563
 C5   C4 #6      H2    37   37    5    0     118.080    120.571     -2.491      0.078      0.563
 C4   C5 #7      C6    37   37   78    0     118.007    116.439      1.568      0.052      0.974
 C4   C5 #7      H3    37   37    5    0     123.237    120.571      2.666      0.086      0.563
 C6   C5 #7      H3    78   37    5    0     118.756    119.432     -0.676      0.006      0.563
 N1   C6 #8      C5    76   78   37    0     129.174    137.282     -8.108      1.172      0.770
 N1   C6 #8      C7    76   78   78    0     111.170    111.900     -0.730      0.014      1.159
 C5   C6 #8      C7    37   78   78    0     119.656    128.249     -8.593      1.378      0.803
 C1   C7 #9      C2    78   78   37    0     133.925    128.249      5.676      0.545      0.803
 C1   C7 #9      C6    78   78   78    0     102.082     99.459      2.623      0.198      1.336
 C2   C7 #9      C6    37   78   78    0     123.993    128.249     -4.256      0.328      0.803
 C1   N3 #10     O1    78   45   32    0     119.126    114.962      4.164      0.514      1.394
 C1   N3 #10     O2    78   45   32    0     116.014    114.962      1.052      0.034      1.394
 O1   N3 #10     O2    32   45   32    0     124.799    128.036     -3.237      0.345      1.467
 C3   N4 #13     O3    37   45   32    0     117.987    117.857      0.130      0.000      1.298
 C3   N4 #13     O4    37   45   32    0     117.887    117.857      0.030      0.000      1.298
 O3   N4 #13     O4    32   45   32    0     124.126    128.036     -3.910      0.505      1.467

     TOTAL ANGLE STRAIN ENERGY =     9.5132


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    76   76   78    0     107.858      4.339     -0.006     -0.018      0.300
 C6   N1 #1      N2    78   76   76    0     107.858      4.339      0.002      0.008      0.300
 N1   N2 #2      C1    76   76   78    0     107.109      3.590     -0.006     -0.015      0.300
 C1   N2 #2      N1    78   76   76    0     107.109      3.590      0.012      0.031      0.300
 N2   C1 #3      C7    76   78   78    0     111.780     -0.120      0.012     -0.001      0.300
 C7   C1 #3      N2    78   78   76    0     111.780     -0.120      0.008     -0.001      0.300
 N2   C1 #3      N3    76   78   45    0     120.076      5.609      0.012      0.049      0.300
 N3   C1 #3      N2    45   78   76    0     120.076      5.609      0.040      0.169      0.300
 C7   C1 #3      N3    78   78   45    0     128.128      3.078      0.008      0.019      0.300
 N3   C1 #3      C7    45   78   78    0     128.128      3.078      0.040      0.093      0.300
 C3   C2 #4      C7    37   37   78    0     115.323     -1.116      0.031     -0.026      0.300
 C7   C2 #4      C3    78   37   37    0     115.323     -1.116      0.020     -0.017      0.300
 C3   C2 #4      H1    37   37    5    0     123.446      2.875      0.031      0.056      0.250
 H1   C2 #4      C3     5   37   37    0     123.446      2.875     -0.001     -0.001      0.279
 C7   C2 #4      H1    78   37    5    0     121.231      1.799      0.020      0.028      0.300
 H1   C2 #4      C7     5   37   78    0     121.231      1.799     -0.001      0.000      0.100
 C2   C3 #5      C4    37   37   37    0     122.160      2.183      0.031     -0.070     -0.411
 C4   C3 #5      C2    37   37   37    0     122.160      2.183      0.037     -0.083     -0.411
 C2   C3 #5      N4    37   37   45    0     118.804      6.467      0.031      0.150      0.300
 N4   C3 #5      C2    45   37   37    0     118.804      6.467      0.037      0.181      0.300
 C4   C3 #5      N4    37   37   45    0     119.035      6.698      0.037      0.186      0.300
 N4   C3 #5      C4    45   37   37    0     119.035      6.698      0.037      0.188      0.300
 C3   C4 #6      C5    37   37   37    0     120.860      0.883      0.037     -0.034     -0.411
 C5   C4 #6      C3    37   37   37    0     120.860      0.883      0.024     -0.022     -0.411
 C3   C4 #6      H2    37   37    5    0     121.059      0.488      0.037      0.011      0.250
 H2   C4 #6      C3     5   37   37    0     121.059      0.488      0.004      0.001      0.279
 C5   C4 #6      H2    37   37    5    0     118.080     -2.491      0.024     -0.038      0.250
 H2   C4 #6      C5     5   37   37    0     118.080     -2.491      0.004     -0.007      0.279
 C4   C5 #7      C6    37   37   78    0     118.007      1.568      0.024      0.029      0.300
 C6   C5 #7      C4    78   37   37    0     118.007      1.568      0.029      0.034      0.300
 C4   C5 #7      H3    37   37    5    0     123.237      2.666      0.024      0.041      0.250
 H3   C5 #7      C4     5   37   37    0     123.237      2.666     -0.002     -0.004      0.279
 C6   C5 #7      H3    78   37    5    0     118.756     -0.676      0.029     -0.015      0.300
 H3   C5 #7      C6     5   37   78    0     118.756     -0.676     -0.002      0.000      0.100
 N1   C6 #8      C5    76   78   37    0     129.174     -8.108      0.002     -0.015      0.300
 C5   C6 #8      N1    37   78   76    0     129.174     -8.108      0.029     -0.177      0.300
 N1   C6 #8      C7    76   78   78    0     111.170     -0.730      0.002     -0.001      0.300
 C7   C6 #8      N1    78   78   76    0     111.170     -0.730      0.026     -0.015      0.300
 C5   C6 #8      C7    37   78   78    0     119.656     -8.593      0.029     -0.188      0.300
 C7   C6 #8      C5    78   78   37    0     119.656     -8.593      0.026     -0.171      0.300
 C1   C7 #9      C2    78   78   37    0     133.925      5.676      0.008      0.035      0.300
 C2   C7 #9      C1    37   78   78    0     133.925      5.676      0.020      0.087      0.300
 C1   C7 #9      C6    78   78   78    0     102.082      2.623      0.008      0.016      0.300
 C6   C7 #9      C1    78   78   78    0     102.082      2.623      0.026      0.052      0.300
 C2   C7 #9      C6    37   78   78    0     123.993     -4.256      0.020     -0.066      0.300
 C6   C7 #9      C2    78   78   37    0     123.993     -4.256      0.026     -0.085      0.300
 C1   N3 #10     O1    78   45   32    0     119.126      4.164      0.040      0.126      0.300
 O1   N3 #10     C1    32   45   78    0     119.126      4.164      0.009      0.028      0.300
 C1   N3 #10     O2    78   45   32    0     116.014      1.052      0.040      0.032      0.300
 O2   N3 #10     C1    32   45   78    0     116.014      1.052      0.013      0.010      0.300
 O1   N3 #10     O2    32   45   32    0     124.799     -3.237      0.009     -0.022      0.300
 O2   N3 #10     O1    32   45   32    0     124.799     -3.237      0.013     -0.031      0.300
 C3   N4 #13     O3    37   45   32    0     117.987      0.130      0.037      0.004      0.300
 O3   N4 #13     C3    32   45   37    0     117.987      0.130      0.007      0.001      0.300
 C3   N4 #13     O4    37   45   32    0     117.887      0.030      0.037      0.001      0.300
 O4   N4 #13     C3    32   45   37    0     117.887      0.030      0.008      0.000      0.300
 O3   N4 #13     O4    32   45   32    0     124.126     -3.910      0.007     -0.020      0.300
 O4   N4 #13     O3    32   45   32    0     124.126     -3.910      0.008     -0.022      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5046


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   C7   N3 #10        76 78 78 45        -1.145       0.001      0.045
 N2   C1   N3   C7 #9         76 78 45 78         1.229       0.001      0.045
 C7   C1   N3   N2 #2         78 78 45 76        -1.352       0.002      0.045
 C3   C2   C7   H1 #16        37 37 78  5         0.096       0.000      0.035
 C3   C2   H1   C7 #9         37 37  5 78        -0.104       0.000      0.035
 C7   C2   H1   C3 #5         78 37  5 37         0.101       0.000      0.035
 C2   C3   C4   N4 #13        37 37 37 45         0.095       0.000      0.035
 C2   C3   N4   C4 #6         37 37 45 37        -0.092       0.000      0.035
 C4   C3   N4   C2 #4         37 37 45 37         0.092       0.000      0.035
 C3   C4   C5   H2 #17        37 37 37  5         0.060       0.000      0.015
 C3   C4   H2   C5 #7         37 37  5 37        -0.060       0.000      0.015
 C5   C4   H2   C3 #5         37 37  5 37         0.059       0.000      0.015
 C4   C5   C6   H3 #18        37 37 78  5         0.000       0.000      0.035
 C4   C5   H3   C6 #8         37 37  5 78         0.000       0.000      0.035
 C6   C5   H3   C4 #6         78 37  5 37         0.000       0.000      0.035
 N1   C6   C5   C7 #9         76 78 37 78        -0.071       0.000      0.045
 N1   C6   C7   C5 #7         76 78 78 37         0.059       0.000      0.045
 C5   C6   C7   N1 #1         37 78 78 76        -0.064       0.000      0.045
 C1   C7   C2   C6 #8         78 78 37 78        -0.193       0.000      0.045
 C1   C7   C6   C2 #4         78 78 78 37         0.142       0.000      0.045
 C2   C7   C6   C1 #3         37 78 78 78        -0.168       0.000      0.045
 C1   N3   O1   O2 #12        78 45 32 32        -2.445       0.020      0.150
 C1   N3   O2   O1 #11        78 45 32 32         2.377       0.019      0.150
 O1   N3   O2   C1 #3         32 45 32 78        -2.601       0.022      0.150
 C3   N4   O3   O4 #15        37 45 32 32        -0.147       0.000      0.150
 C3   N4   O4   O3 #14        37 45 32 32         0.147       0.000      0.150
 O3   N4   O4   C3 #5         32 45 32 37        -0.157       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0654


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C7       76  76  78  78     0      -0.375     0.000   0.000   3.600   0.000
 N1   N2 #2      C1 #3      N3       76  76  78  45     0     178.302     0.003   0.000   3.600   0.000
 N1   C6 #8      C5 #7      C4       76  78  37  37     0     179.982     0.000   0.000   6.000   0.000
 N1   C6 #8      C5 #7      H3       76  78  37   5     0      -0.017     0.000   0.000   6.000   0.000
 N1   C6 #8      C7 #9      C1       76  78  78  78     0       0.081     0.000   0.000   7.000   0.000
 N1   C6 #8      C7 #9      C2       76  78  78  37     0     179.910     0.000   0.000   7.000   0.000
 N2   N1 #1      C6 #8      C5       76  76  78  37     0     179.766     0.000   0.000   3.600   0.000
 N2   N1 #1      C6 #8      C7       76  76  78  78     0      -0.311     0.000   0.000   3.600   0.000
 N2   C1 #3      C7 #9      C2       76  78  78  37     0    -179.621     0.000   0.000   7.000   0.000
 N2   C1 #3      C7 #9      C6       76  78  78  78     0       0.181     0.000   0.000   7.000   0.000
 N2   C1 #3      N3 #10     O1       76  78  45  32     0      32.198     0.511   0.000   1.800   0.000
 N2   C1 #3      N3 #10     O2       76  78  45  32     0    -150.523     0.436   0.000   1.800   0.000
 C1   N2 #2      N1 #1      C6       78  76  76  78     0       0.410     0.000   0.000   3.600   0.000
 C1   C7 #9      C2 #4      C3       78  78  37  37     0     179.906     0.000   0.000   6.000   0.000
 C1   C7 #9      C2 #4      H1       78  78  37   5     0      -0.206     0.000   0.000   6.000   0.000
 C1   C7 #9      C6 #8      C5       78  78  78  37     0    -179.987     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.050     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H2       37  37  37   5     0    -179.979     0.000   0.000   7.000   0.000
 C2   C3 #5      N4 #13     O3       37  37  45  32     0       4.532     0.011   0.000   1.800   0.000
 C2   C3 #5      N4 #13     O4       37  37  45  32     0    -175.634     0.010   0.000   1.800   0.000
 C2   C7 #9      C1 #3      N3       37  78  78  45     0       1.834     0.007   0.000   7.000   0.000
 C2   C7 #9      C6 #8      C5       37  78  78  37     0      -0.158     0.000   0.000   7.000   0.000
 C3   C2 #4      C7 #9      C6       37  37  78  78     0       0.139     0.000   0.000   6.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  78     0       0.034     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H3       37  37  37   5     0    -179.967     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      C7       37  37  37  78     0      -0.034     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H1       37  37  37   5     0    -179.919     0.000   0.000   7.000   0.000
 C4   C3 #5      N4 #13     O3       37  37  45  32     0    -175.362     0.012   0.000   1.800   0.000
 C4   C3 #5      N4 #13     O4       37  37  45  32     0       4.471     0.011   0.000   1.800   0.000
 C4   C5 #7      C6 #8      C7       37  37  78  78     0       0.064     0.000   0.000   6.000   0.000
 C5   C4 #6      C3 #5      N4       37  37  37  45     0     179.841     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H2       78  37  37   5     0     179.966     0.000   0.000   7.000   0.000
 C6   C7 #9      C1 #3      N3       78  78  78  45     0    -178.363     0.006   0.000   7.000   0.000
 C6   C7 #9      C2 #4      H1       78  78  37   5     0    -179.973     0.000   0.000   6.000   0.000
 C7   C1 #3      N3 #10     O1       78  78  45  32     0    -149.364     0.467   0.000   1.800   0.000
 C7   C1 #3      N3 #10     O2       78  78  45  32     0      27.915     0.395   0.000   1.800   0.000
 C7   C2 #4      C3 #5      N4       78  37  37  45     0    -179.925     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      H3       78  78  37   5     0    -179.935     0.000   0.000   6.000   0.000
 N4   C3 #5      C2 #4      H1       45  37  37   5     0       0.190     0.000   0.000   7.000   0.000
 N4   C3 #5      C4 #6      H2       45  37  37   5     0      -0.089     0.000   0.000   7.000   0.000
 H2   C4 #6      C5 #7      H3        5  37  37   5     0      -0.035     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.8706


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   103.096    23.772    45.601   -21.829    77.470     1.853

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       3.597    0.043    0.388   -0.344    5.769  4.134  0.070 
 C2 #4      N2 #2       3.643    0.016    0.333   -0.317    5.697  4.134  0.070 
 C3 #5      N1 #1       4.113   -0.070    0.074   -0.144   -8.221  4.134  0.070 
 C3 #5      N2 #2       4.562   -0.054    0.019   -0.073   -7.421  4.134  0.070 
 C3 #5      C1 #3       3.724    0.002    0.296   -0.294    3.222  4.193  0.068 
 C4 #6      N1 #1       3.698   -0.009    0.279   -0.288    7.726  4.134  0.070 
 C4 #6      N2 #2       4.538   -0.055    0.021   -0.076    8.415  4.134  0.070 
 C4 #6      C1 #3       4.094   -0.067    0.092   -0.158   -4.411  4.193  0.068 
 C5 #7      N2 #2       3.557    0.072    0.442   -0.370    5.832  4.134  0.070 
 C5 #7      C1 #3       3.507    0.164    0.597   -0.433   -2.801  4.193  0.068 
 C5 #7      C2 #4       2.876    2.974    4.518   -1.544    1.011  4.193  0.068 
 C6 #8      C3 #5       2.781    4.148    6.057   -1.909    2.738  4.193  0.068 
 C7 #9      C4 #6       2.754    4.564    6.599   -2.035    0.546  4.193  0.068 
 N3 #10     N1 #1       3.531    0.040    0.393   -0.352  -51.101  4.050  0.072 
 N3 #10     C2 #4       3.232    0.556    1.219   -0.663   -7.840  4.115  0.069 
 N3 #10     C3 #5       4.596   -0.051    0.016   -0.067    9.011  4.115  0.069 
 N3 #10     C6 #8       3.568    0.051    0.402   -0.351   15.271  4.115  0.069 
 O1 #11     N1 #1       4.073   -0.064    0.037   -0.100   32.457  3.877  0.069 
 O1 #11     N2 #2       2.782    1.853    3.035   -1.182   35.438  3.877  0.069 
 O1 #11     C2 #4       4.369   -0.049    0.018   -0.067    4.259  3.955  0.064 
 O1 #11     C6 #8       4.413   -0.047    0.015   -0.063   -9.054  3.955  0.064 
 O1 #11     C7 #9       3.564   -0.018    0.236   -0.254    1.469  3.955  0.064 
 O2 #12     N1 #1       4.406   -0.047    0.013   -0.060   30.034  3.877  0.069 
 O2 #12     N2 #2       3.457   -0.004    0.288   -0.292   28.622  3.877  0.069 
 O2 #12     C2 #4       3.071    0.619    1.283   -0.664    6.032  3.955  0.064 
 O2 #12     C3 #5       4.456   -0.045    0.014   -0.059   -5.097  3.955  0.064 
 O2 #12     C6 #8       4.144   -0.060    0.035   -0.095   -9.635  3.955  0.064 
 O2 #12     C7 #9       2.875    1.485    2.498   -1.013    1.816  3.955  0.064 
 N4 #13     C5 #7       3.774   -0.039    0.205   -0.244   -6.440  4.115  0.069 
 N4 #13     C6 #8       4.249   -0.066    0.046   -0.112   16.393  4.115  0.069 
 N4 #13     C7 #9       3.719   -0.023    0.245   -0.268   -2.457  4.115  0.069 
 O3 #14     C2 #4       2.732    2.624    4.026   -1.402    5.075  3.955  0.064 
 O3 #14     C4 #6       3.590   -0.026    0.216   -0.242    5.336  3.955  0.064 
 O3 #14     C7 #9       4.121   -0.060    0.038   -0.098    1.697  3.955  0.064 
 O4 #15     C2 #4       3.583   -0.024    0.221   -0.245    3.886  3.955  0.064 
 O4 #15     C4 #6       2.738    2.561    3.942   -1.381    6.967  3.955  0.064 
 O4 #15     C5 #7       4.136   -0.060    0.036   -0.096    4.497  3.955  0.064 
 H1 #16     C1 #3       2.917    0.271    0.541   -0.270    4.621  3.793  0.025 
 H1 #16     C4 #6       3.462   -0.012    0.077   -0.089   -1.596  3.793  0.025 
 H1 #16     C5 #7       3.959   -0.023    0.014   -0.037   -1.354  3.793  0.025 
 H1 #16     C6 #8       3.445   -0.010    0.082   -0.092    2.501  3.793  0.025 
 H1 #16     N3 #10      3.096    0.052    0.219   -0.167   15.008  3.667  0.028 
 H1 #16     O2 #12      2.582    0.398    0.784   -0.386   -9.842  3.368  0.034 
 H1 #16     N4 #13      2.736    0.462    0.831   -0.369   12.161  3.667  0.028 
 H1 #16     O3 #14      2.481    0.676    1.174   -0.498  -10.235  3.368  0.034 
 H2 #17     C2 #4       3.449   -0.011    0.081   -0.091   -1.164  3.793  0.025 
 H2 #17     C6 #8       3.382   -0.002    0.102   -0.104    2.547  3.793  0.025 
 H2 #17     C7 #9       3.841   -0.024    0.021   -0.045   -0.525  3.793  0.025 
 H2 #17     N4 #13      2.708    0.527    0.922   -0.395   12.287  3.667  0.028 
 H2 #17     O4 #15      2.446    0.804    1.349   -0.546  -10.379  3.368  0.034 
 H3 #18     N1 #1       2.777    0.417    0.765   -0.347  -10.240  3.700  0.027 
 H3 #18     C2 #4       3.958   -0.023    0.014   -0.037   -1.355  3.793  0.025 
 H3 #18     C3 #5       3.442   -0.010    0.083   -0.092    1.423  3.793  0.025 
 H3 #18     C7 #9       3.397   -0.004    0.097   -0.101   -0.444  3.793  0.025 
 H3 #18     H2 #17      2.504    0.042    0.173   -0.131    2.194  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JINDAL

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         6    O2 #3        32    O3 #4        32
 N1 #5        43    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18       21    H7 #19        5    H8 #20        5
 H9 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       -O-    O2 #3       O2S    O3 #4       O2S 
 N1 #5       NSO2   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HO     H7 #19      HC     H8 #20      HC  
 H9 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    O1 #2     -0.317    O2 #3     -0.650    O3 #4     -0.650
 N1 #5     -0.420    C1 #6     -0.150    C2 #7     -0.150    C3 #8     -0.150
 C4 #9      0.199    C5 #10    -0.150    C6 #11    -0.150    C7 #12     0.105
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.400    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     48.34693
 
 Bond Stretching          1.44444
 Angle Bending            4.27625
 Out-of-Plane Bending     0.02232
 Stretch-Bend             0.37211
 Bond Torsion
     Rotatable Bonds     11.42686
     Ring Bonds           0.07658
     Total Torsion       11.50344
 Nonbonded
     vdW Repulsion       39.95078
     vdW Attraction     -21.26713
     Net vdW             18.68365
 Electrostatic           12.04472
 
     RMS gradient =  1.57E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O2 #3         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      O3 #4         18   32     0      1.453    1.450    0.003     0.007    10.748
 S1 #1      N1 #5         18   43     0      1.715    1.710    0.005     0.005     3.301
 S1 #1      C7 #12        18    1     0      1.784    1.772    0.012     0.035     3.258
 O1 #2      N1 #5          6   43     0      1.445    1.426    0.019     0.100     3.937
 O1 #2      H6 #18         6   21     0      0.982    0.972    0.010     0.050     7.794
 N1 #5      C4 #9         43   37     0      1.439    1.428    0.011     0.038     4.764
 C1 #6      C2 #7         37   37     0      1.394    1.374    0.020     0.150     5.573
 C1 #6      C6 #11        37   37     0      1.393    1.374    0.019     0.146     5.573
 C1 #6      H1 #13        37    5     0      1.087    1.084    0.003     0.004     5.306
 C2 #7      C3 #8         37   37     0      1.397    1.374    0.023     0.208     5.573
 C2 #7      H2 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #8      C4 #9         37   37     0      1.400    1.374    0.026     0.260     5.573
 C3 #8      H3 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #9      C5 #10        37   37     0      1.398    1.374    0.024     0.225     5.573
 C5 #10     C6 #11        37   37     0      1.396    1.374    0.022     0.194     5.573
 C5 #10     H4 #16        37    5     0      1.088    1.084    0.004     0.007     5.306
 C6 #11     H5 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #12     H7 #19         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C7 #12     H8 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #12     H9 #21         1    5     0      1.091    1.093   -0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.4444


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     120.641    120.924     -0.283      0.003      1.569
 O2   S1 #1      N1    32   18   43    0     109.820    108.548      1.272      0.055      1.569
 O2   S1 #1      C7    32   18    1    0     108.456    107.066      1.390      0.061      1.446
 O3   S1 #1      N1    32   18   43    0     106.065    108.548     -2.483      0.216      1.569
 O3   S1 #1      C7    32   18    1    0     107.598    107.066      0.532      0.009      1.446
 N1   S1 #1      C7    43   18    1    0     102.814     98.014      4.800      0.707      1.449
 N1   O1 #2      H6    43    6   21    0     103.817    103.253      0.564      0.007      1.058
 S1   N1 #5      O1    18   43    6    0     108.005    104.311      3.694      0.488      1.673
 S1   N1 #5      C4    18   43   37    0     118.003    112.132      5.871      0.859      1.185
 O1   N1 #5      C4     6   43   37    0     111.624    105.833      5.791      1.072      1.519
 C2   C1 #6      C6    37   37   37    0     119.936    119.977     -0.041      0.000      0.669
 C2   C1 #6      H1    37   37    5    0     120.078    120.571     -0.493      0.003      0.563
 C6   C1 #6      H1    37   37    5    0     119.987    120.571     -0.584      0.004      0.563
 C1   C2 #7      C3    37   37   37    0     120.052    119.977      0.075      0.000      0.669
 C1   C2 #7      H2    37   37    5    0     119.978    120.571     -0.593      0.004      0.563
 C3   C2 #7      H2    37   37    5    0     119.970    120.571     -0.601      0.004      0.563
 C2   C3 #8      C4    37   37   37    0     120.379    119.977      0.402      0.002      0.669
 C2   C3 #8      H3    37   37    5    0     118.816    120.571     -1.755      0.038      0.563
 C4   C3 #8      H3    37   37    5    0     120.804    120.571      0.233      0.001      0.563
 N1   C4 #9      C3    43   37   37    0     122.155    117.860      4.295      0.397      1.013
 N1   C4 #9      C5    43   37   37    0     118.638    117.860      0.778      0.013      1.013
 C3   C4 #9      C5    37   37   37    0     119.109    119.977     -0.868      0.011      0.669
 C4   C5 #10     C6    37   37   37    0     120.525    119.977      0.548      0.004      0.669
 C4   C5 #10     H4    37   37    5    0     120.232    120.571     -0.339      0.001      0.563
 C6   C5 #10     H4    37   37    5    0     119.244    120.571     -1.327      0.022      0.563
 C1   C6 #11     C5    37   37   37    0     119.994    119.977      0.017      0.000      0.669
 C1   C6 #11     H5    37   37    5    0     120.146    120.571     -0.425      0.002      0.563
 C5   C6 #11     H5    37   37    5    0     119.859    120.571     -0.712      0.006      0.563
 S1   C7 #12     H7    18    1    5    0     109.517    106.855      2.662      0.101      0.663
 S1   C7 #12     H8    18    1    5    0     107.533    106.855      0.678      0.007      0.663
 S1   C7 #12     H9    18    1    5    0     109.376    106.855      2.521      0.091      0.663
 H7   C7 #12     H8     5    1    5    0     109.357    108.836      0.521      0.003      0.516
 H7   C7 #12     H9     5    1    5    0     111.494    108.836      2.658      0.078      0.516
 H8   C7 #12     H9     5    1    5    0     109.478    108.836      0.642      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.2762


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     120.641     -0.283     -0.002      0.001      0.404
 O3   S1 #1      O2    32   18   32    0     120.641     -0.283      0.003     -0.001      0.404
 O2   S1 #1      N1    32   18   43    0     109.820      1.272     -0.002     -0.002      0.384
 N1   S1 #1      O2    43   18   32    0     109.820      1.272      0.005      0.004      0.281
 O2   S1 #1      C7    32   18    1    0     108.456      1.390     -0.002     -0.003      0.390
 C7   S1 #1      O2     1   18   32    0     108.456      1.390      0.012     -0.004     -0.091
 O3   S1 #1      N1    32   18   43    0     106.065     -2.483      0.003     -0.007      0.384
 N1   S1 #1      O3    43   18   32    0     106.065     -2.483      0.005     -0.008      0.281
 O3   S1 #1      C7    32   18    1    0     107.598      0.532      0.003      0.002      0.390
 C7   S1 #1      O3     1   18   32    0     107.598      0.532      0.012     -0.002     -0.091
 N1   S1 #1      C7    43   18    1    0     102.814      4.800      0.005      0.034      0.607
 C7   S1 #1      N1     1   18   43    0     102.814      4.800      0.012     -0.001     -0.008
 N1   O1 #2      H6    43    6   21    0     103.817      0.564      0.019      0.008      0.300
 H6   O1 #2      N1    21    6   43    0     103.817      0.564      0.010      0.001      0.100
 S1   N1 #5      O1    18   43    6    0     108.005      3.694      0.005      0.022      0.500
 O1   N1 #5      S1     6   43   18    0     108.005      3.694      0.019      0.053      0.300
 S1   N1 #5      C4    18   43   37    0     118.003      5.871      0.005      0.035      0.500
 C4   N1 #5      S1    37   43   18    0     118.003      5.871      0.011      0.047      0.300
 O1   N1 #5      C4     6   43   37    0     111.624      5.791      0.019      0.084      0.300
 C4   N1 #5      O1    37   43    6    0     111.624      5.791      0.011      0.047      0.300
 C2   C1 #6      C6    37   37   37    0     119.936     -0.041      0.020      0.001     -0.411
 C6   C1 #6      C2    37   37   37    0     119.936     -0.041      0.019      0.001     -0.411
 C2   C1 #6      H1    37   37    5    0     120.078     -0.493      0.020     -0.006      0.250
 H1   C1 #6      C2     5   37   37    0     120.078     -0.493      0.003     -0.001      0.279
 C6   C1 #6      H1    37   37    5    0     119.987     -0.584      0.019     -0.007      0.250
 H1   C1 #6      C6     5   37   37    0     119.987     -0.584      0.003     -0.001      0.279
 C1   C2 #7      C3    37   37   37    0     120.052      0.075      0.020     -0.002     -0.411
 C3   C2 #7      C1    37   37   37    0     120.052      0.075      0.023     -0.002     -0.411
 C1   C2 #7      H2    37   37    5    0     119.978     -0.593      0.020     -0.007      0.250
 H2   C2 #7      C1     5   37   37    0     119.978     -0.593      0.003     -0.001      0.279
 C3   C2 #7      H2    37   37    5    0     119.970     -0.601      0.023     -0.009      0.250
 H2   C2 #7      C3     5   37   37    0     119.970     -0.601      0.003     -0.001      0.279
 C2   C3 #8      C4    37   37   37    0     120.379      0.402      0.023     -0.010     -0.411
 C4   C3 #8      C2    37   37   37    0     120.379      0.402      0.026     -0.011     -0.411
 C2   C3 #8      H3    37   37    5    0     118.816     -1.755      0.023     -0.026      0.250
 H3   C3 #8      C2     5   37   37    0     118.816     -1.755      0.002     -0.003      0.279
 C4   C3 #8      H3    37   37    5    0     120.804      0.233      0.026      0.004      0.250
 H3   C3 #8      C4     5   37   37    0     120.804      0.233      0.002      0.000      0.279
 N1   C4 #9      C3    43   37   37    0     122.155      4.295      0.011      0.035      0.300
 C3   C4 #9      N1    37   37   43    0     122.155      4.295      0.026      0.085      0.300
 N1   C4 #9      C5    43   37   37    0     118.638      0.778      0.011      0.006      0.300
 C5   C4 #9      N1    37   37   43    0     118.638      0.778      0.024      0.014      0.300
 C3   C4 #9      C5    37   37   37    0     119.109     -0.868      0.026      0.023     -0.411
 C5   C4 #9      C3    37   37   37    0     119.109     -0.868      0.024      0.022     -0.411
 C4   C5 #10     C6    37   37   37    0     120.525      0.548      0.024     -0.014     -0.411
 C6   C5 #10     C4    37   37   37    0     120.525      0.548      0.022     -0.013     -0.411
 C4   C5 #10     H4    37   37    5    0     120.232     -0.339      0.024     -0.005      0.250
 H4   C5 #10     C4     5   37   37    0     120.232     -0.339      0.004     -0.001      0.279
 C6   C5 #10     H4    37   37    5    0     119.244     -1.327      0.022     -0.019      0.250
 H4   C5 #10     C6     5   37   37    0     119.244     -1.327      0.004     -0.004      0.279
 C1   C6 #11     C5    37   37   37    0     119.994      0.017      0.019      0.000     -0.411
 C5   C6 #11     C1    37   37   37    0     119.994      0.017      0.022      0.000     -0.411
 C1   C6 #11     H5    37   37    5    0     120.146     -0.425      0.019     -0.005      0.250
 H5   C6 #11     C1     5   37   37    0     120.146     -0.425      0.003     -0.001      0.279
 C5   C6 #11     H5    37   37    5    0     119.859     -0.712      0.022     -0.010      0.250
 H5   C6 #11     C5     5   37   37    0     119.859     -0.712      0.003     -0.002      0.279
 S1   C7 #12     H7    18    1    5    0     109.517      2.662      0.012      0.018      0.218
 H7   C7 #12     S1     5    1   18    0     109.517      2.662     -0.002     -0.002      0.121
 S1   C7 #12     H8    18    1    5    0     107.533      0.678      0.012      0.005      0.218
 H8   C7 #12     S1     5    1   18    0     107.533      0.678      0.000      0.000      0.121
 S1   C7 #12     H9    18    1    5    0     109.376      2.521      0.012      0.017      0.218
 H9   C7 #12     S1     5    1   18    0     109.376      2.521     -0.002     -0.001      0.121
 H7   C7 #12     H8     5    1    5    0     109.357      0.521     -0.002      0.000      0.115
 H8   C7 #12     H7     5    1    5    0     109.357      0.521      0.000      0.000      0.115
 H7   C7 #12     H9     5    1    5    0     111.494      2.658     -0.002     -0.002      0.115
 H9   C7 #12     H7     5    1    5    0     111.494      2.658     -0.002     -0.001      0.115
 H8   C7 #12     H9     5    1    5    0     109.478      0.642      0.000      0.000      0.115
 H9   C7 #12     H8     5    1    5    0     109.478      0.642     -0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3721


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   O1   C4 #9         18 43  6 37       -44.304       0.000      0.000
 S1   N1   C4   O1 #2         18 43 37  6        48.794       0.000      0.000
 O1   N1   C4   S1 #1          6 43 37 18       -45.607       0.000      0.000
 C2   C1   C6   H1 #13        37 37 37  5         0.000       0.000      0.015
 C2   C1   H1   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C1   H1   C2 #7         37 37  5 37         0.000       0.000      0.015
 C1   C2   C3   H2 #14        37 37 37  5         0.064       0.000      0.015
 C1   C2   H2   C3 #8         37 37  5 37        -0.064       0.000      0.015
 C3   C2   H2   C1 #6         37 37  5 37         0.064       0.000      0.015
 C2   C3   C4   H3 #15        37 37 37  5         0.302       0.000      0.015
 C2   C3   H3   C4 #9         37 37  5 37        -0.297       0.000      0.015
 C4   C3   H3   C2 #7         37 37  5 37         0.303       0.000      0.015
 N1   C4   C3   C5 #10        43 37 37 37        -3.175       0.008      0.035
 N1   C4   C5   C3 #8         43 37 37 37         3.063       0.007      0.035
 C3   C4   C5   N1 #5         37 37 37 43        -3.077       0.007      0.035
 C4   C5   C6   H4 #16        37 37 37  5         0.150       0.000      0.015
 C4   C5   H4   C6 #11        37 37  5 37        -0.149       0.000      0.015
 C6   C5   H4   C4 #9         37 37  5 37         0.148       0.000      0.015
 C1   C6   C5   H5 #17        37 37 37  5         0.059       0.000      0.015
 C1   C6   H5   C5 #10        37 37  5 37        -0.059       0.000      0.015
 C5   C6   H5   C1 #6         37 37  5 37         0.059       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0223


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      O1 #2      H6       18  43   6  21     0     -59.137     0.000   0.000   0.000   0.274
 S1   N1 #5      C4 #9      C3       18  43  37  37     0    -104.645     4.000   0.372   2.284   2.034
 S1   N1 #5      C4 #9      C5       18  43  37  37     0      71.737     2.490   0.372   2.284   2.034
 O1   N1 #5      S1 #1      O2        6  43  18  32     0     175.264     0.005   0.000   0.000   0.350
 O1   N1 #5      S1 #1      O3        6  43  18  32     0      43.386     0.062   0.000   0.000   0.350
 O1   N1 #5      S1 #1      C7        6  43  18   1     0     -69.454     0.021   0.000   0.000   0.350
 O1   N1 #5      C4 #9      C3        6  43  37  37     0      21.327     1.559   0.000   2.000   1.800
 O1   N1 #5      C4 #9      C5        6  43  37  37     0    -162.291     0.545   0.000   2.000   1.800
 O2   S1 #1      N1 #5      C4       32  18  43  37     0     -57.023     1.699   0.812   1.513   1.266
 O2   S1 #1      C7 #12     H7       32  18   1   5     0      49.817     0.368   0.000   0.585   0.388
 O2   S1 #1      C7 #12     H8       32  18   1   5     0     -68.919     0.530   0.000   0.585   0.388
 O2   S1 #1      C7 #12     H9       32  18   1   5     0     172.279     0.026   0.000   0.585   0.388
 O3   S1 #1      N1 #5      C4       32  18  43  37     0     171.099     0.109   0.812   1.513   1.266
 O3   S1 #1      C7 #12     H7       32  18   1   5     0    -178.153     0.002   0.000   0.585   0.388
 O3   S1 #1      C7 #12     H8       32  18   1   5     0      63.111     0.468   0.000   0.585   0.388
 O3   S1 #1      C7 #12     H9       32  18   1   5     0     -55.691     0.404   0.000   0.585   0.388
 N1   S1 #1      C7 #12     H7       43  18   1   5     0     -66.446    -0.343   0.000  -0.412   0.121
 N1   S1 #1      C7 #12     H8       43  18   1   5     0     174.818    -0.001   0.000  -0.412   0.121
 N1   S1 #1      C7 #12     H9       43  18   1   5     0      56.016    -0.282   0.000  -0.412   0.121
 N1   C4 #9      C3 #8      C2       43  37  37  37     0     177.235     0.016   0.000   7.000   0.000
 N1   C4 #9      C3 #8      H3       43  37  37   5     0      -3.117     0.021   0.000   7.000   0.000
 N1   C4 #9      C5 #10     C6       43  37  37  37     0    -177.290     0.016   0.000   7.000   0.000
 N1   C4 #9      C5 #10     H4       43  37  37   5     0       2.883     0.018   0.000   7.000   0.000
 C1   C2 #7      C3 #8      C4       37  37  37  37     0      -0.474     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H3       37  37  37   5     0     179.871     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0       0.326     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H4       37  37  37   5     0    -179.845     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       0.081     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H5       37  37  37   5     0    -179.851     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.870     0.002   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -0.007     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      H1       37  37  37   5     0     179.947     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -0.797     0.001   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H4       37  37  37   5     0     179.377     0.001   0.000   7.000   0.000
 C4   N1 #5      S1 #1      C7       37  43  18   1     0      58.259    -0.256   0.823  -1.220  -0.770
 C4   N1 #5      O1 #2      H6       37  43   6  21     0     169.570     0.020   0.000   0.000   0.274
 C4   C3 #8      C2 #7      H2       37  37  37   5     0     179.452     0.001   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5       37  37  37   5     0    -179.742     0.000   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H3       37  37  37   5     0    -179.482     0.001   0.000   7.000   0.000
 C5   C6 #11     C1 #6      H1       37  37  37   5     0    -179.873     0.000   0.000   7.000   0.000
 C6   C1 #6      C2 #7      H2       37  37  37   5     0    -179.933     0.000   0.000   7.000   0.000
 H1   C1 #6      C2 #7      H2        5  37  37   5     0       0.022     0.000   0.000   7.000   0.000
 H1   C1 #6      C6 #11     H5        5  37  37   5     0       0.195     0.000   0.000   7.000   0.000
 H2   C2 #7      C3 #8      H3        5  37  37   5     0      -0.204     0.000   0.000   7.000   0.000
 H4   C5 #10     C6 #11     H5        5  37  37   5     0       0.087     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.5034


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    42.155    18.684    39.951   -21.267    12.045    11.427

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      O1 #2       3.810   -0.068    0.035   -0.103   13.296  3.590  0.076 
 O3 #4      O1 #2       2.761    0.841    1.677   -0.836   18.259  3.590  0.076 
 C1 #6      N1 #5       4.241   -0.063    0.038   -0.101    4.876  4.055  0.068 
 C2 #7      S1 #1       4.851   -0.074    0.015   -0.088  -13.547  4.100  0.133 
 C2 #7      O1 #2       4.149   -0.057    0.032   -0.089    3.760  3.936  0.063 
 C2 #7      N1 #5       3.758   -0.046    0.177   -0.223    4.121  4.055  0.068 
 C3 #8      S1 #1       3.679   -0.026    0.514   -0.540  -13.351  4.100  0.133 
 C3 #8      O1 #2       2.761    2.167    3.405   -1.238    4.213  3.936  0.063 
 C3 #8      O2 #3       4.308   -0.052    0.021   -0.073    7.430  3.955  0.064 
 C4 #9      O2 #3       3.144    0.426    0.996   -0.570  -10.085  3.955  0.064 
 C4 #9      O3 #4       3.855   -0.063    0.089   -0.152   -8.249  3.955  0.064 
 C4 #9      C1 #6       2.803    3.844    5.661   -1.817   -2.605  4.193  0.068 
 C5 #10     S1 #1       3.335    0.586    1.606   -1.019  -14.708  4.100  0.133 
 C5 #10     O1 #2       3.665   -0.046    0.154   -0.200    3.188  3.936  0.063 
 C5 #10     O2 #3       3.139    0.439    1.015   -0.577   10.154  3.955  0.064 
 C5 #10     C2 #7       2.787    4.067    5.952   -1.885    1.975  4.193  0.068 
 C6 #11     S1 #1       4.594   -0.096    0.030   -0.126  -14.294  4.100  0.133 
 C6 #11     O2 #3       4.299   -0.053    0.022   -0.074    7.444  3.955  0.064 
 C6 #11     N1 #5       3.728   -0.040    0.195   -0.235    4.153  4.055  0.068 
 C6 #11     C3 #8       2.789    4.043    5.920   -1.877    1.974  4.193  0.068 
 C7 #12     O1 #2       3.127    0.201    0.660   -0.459   -2.614  3.771  0.068 
 C7 #12     C2 #7       4.545   -0.049    0.016   -0.065   -1.140  4.075  0.067 
 C7 #12     C3 #8       3.526    0.054    0.395   -0.341   -1.465  4.075  0.067 
 C7 #12     C4 #9       3.174    0.608    1.279   -0.672    1.617  4.075  0.067 
 C7 #12     C5 #10      3.986   -0.066    0.088   -0.154   -1.298  4.075  0.067 
 H1 #13     C3 #8       3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H1 #13     C4 #9       3.891   -0.024    0.018   -0.042    2.515  3.793  0.025 
 H1 #13     C5 #10      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H2 #14     C4 #9       3.411   -0.006    0.092   -0.098    2.148  3.793  0.025 
 H2 #14     C5 #10      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H2 #14     C6 #11      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H2 #14     H1 #13      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H3 #15     S1 #1       3.867   -0.048    0.025   -0.073   16.949  3.643  0.054 
 H3 #15     O1 #2       2.439    0.729    1.253   -0.524   -6.344  3.325  0.035 
 H3 #15     N1 #5       2.738    0.333    0.661   -0.328   -5.629  3.563  0.030 
 H3 #15     C1 #6       3.393   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #15     C5 #10      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #15     C6 #11      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H3 #15     C7 #12      3.491   -0.027    0.041   -0.068    1.480  3.599  0.028 
 H3 #15     H2 #14      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H4 #16     S1 #1       3.252   -0.005    0.223   -0.227   20.107  3.643  0.054 
 H4 #16     O2 #3       2.709    0.187    0.470   -0.284  -11.737  3.368  0.034 
 H4 #16     N1 #5       2.656    0.502    0.900   -0.398   -5.799  3.563  0.030 
 H4 #16     C1 #6       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #16     C2 #7       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4 #16     C3 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #17     C2 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H5 #17     C3 #8       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5 #17     C4 #9       3.409   -0.006    0.093   -0.098    2.149  3.793  0.025 
 H5 #17     H1 #13      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H5 #17     H4 #16      2.469    0.060    0.203   -0.143    2.224  2.970  0.022 
 H6 #18     S1 #1       2.618    0.456    1.046   -0.590   49.761  3.305  0.065 
 H6 #18     O3 #4       2.296   -0.011    0.053   -0.064  -36.804  2.494  0.019 
 H6 #18     C4 #9       3.176   -0.024    0.075   -0.098    6.145  3.403  0.031 
 H6 #18     C7 #12      3.460   -0.030    0.016   -0.046    3.981  3.276  0.033 
 H7 #19     O1 #2       3.589   -0.030    0.013   -0.043    0.000  3.325  0.035 
 H7 #19     O2 #3       2.814    0.085    0.307   -0.222    0.000  3.368  0.034 
 H7 #19     O3 #4       3.538   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H7 #19     N1 #5       2.979    0.072    0.263   -0.190    0.000  3.563  0.030 
 H7 #19     C2 #7       3.845   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H7 #19     C3 #8       3.093    0.103    0.288   -0.185    0.000  3.793  0.025 
 H7 #19     C4 #9       2.899    0.296    0.576   -0.280    0.000  3.793  0.025 
 H7 #19     C5 #10      3.516   -0.017    0.064   -0.081    0.000  3.793  0.025 
 H8 #20     O2 #3       2.925    0.023    0.196   -0.172    0.000  3.368  0.034 
 H8 #20     O3 #4       2.866    0.052    0.248   -0.197    0.000  3.368  0.034 
 H8 #20     N1 #5       3.684   -0.028    0.019   -0.048    0.000  3.563  0.030 
 H9 #21     O1 #2       2.742    0.117    0.364   -0.247    0.000  3.325  0.035 
 H9 #21     O2 #3       3.540   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H9 #21     O3 #4       2.838    0.068    0.278   -0.210    0.000  3.368  0.034 
 H9 #21     N1 #5       2.884    0.144    0.379   -0.235    0.000  3.563  0.030 
 H9 #21     C3 #8       3.428   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H9 #21     C4 #9       3.386   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H9 #21     H3 #15      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JINDOZ

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         6    O2 #3        32    O3 #4        32
 O4 #5        32    N1 #6        39    N2 #7        34    C1 #8        63
 C2 #9        64    C3 #10       64    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14       37    C8 #15       63    C9 #16        1
 C10 #17       1    C11 #18       1    C12 #19       1    H1 #20       23
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H13 #32       5
 H14 #33       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO4    O1 #2       OSO3   O2 #3       O3S    O3 #4       O3S 
 O4 #5       O3S    N1 #6       NPYL   N2 #7       NR+    C1 #8       C5A 
 C2 #9       C5B    C3 #10      C5B    C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CB     C8 #15      C5A    C9 #16      CR  
 C10 #17     CR     C11 #18     CR     C12 #19     CR     H1 #20      HPYL
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H13 #32     HC  
 H14 #33     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.634    O1 #2     -0.266    O2 #3     -0.817    O3 #4     -0.817
 O4 #5     -0.817    N1 #6      0.033    N2 #7     -0.873    C1 #8     -0.302
 C2 #9     -0.181    C3 #10     0.000    C4 #11     0.364    C5 #12     0.083
 C6 #13    -0.150    C7 #14    -0.150    C8 #15    -0.152    C9 #16     0.181
 C10 #17    0.503    C11 #18    0.503    C12 #19    0.503    H1 #20     0.270
 H2 #21     0.150    H3 #22     0.150    H4 #23     0.150    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 H14 #33    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3     -0.333    O3 #4     -0.333
 O4 #5     -0.333    N1 #6      0.000    N2 #7      1.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 H14 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      3.59888
 
 Bond Stretching          7.12219
 Angle Bending           19.00063
 Out-of-Plane Bending     0.01101
 Stretch-Bend             1.13045
 Bond Torsion
     Rotatable Bonds      7.24780
     Ring Bonds          -2.01310
     Total Torsion        5.23470
 Nonbonded
     vdW Repulsion       82.54242
     vdW Attraction     -46.90306
     Net vdW             35.63936
 Electrostatic          -64.53947
 
     RMS gradient =  3.00E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18    6     0      1.643    1.630    0.013     0.067     5.326
 S1 #1      O2 #3         18   32     0      1.456    1.450    0.006     0.023    10.748
 S1 #1      O3 #4         18   32     0      1.463    1.450    0.013     0.129    10.748
 S1 #1      O4 #5         18   32     0      1.461    1.450    0.011     0.088    10.748
 O1 #2      C5 #12         6   37     0      1.366    1.376   -0.010     0.043     5.614
 N1 #6      C1 #8         39   63     0      1.380    1.364    0.016     0.109     6.301
 N1 #6      C8 #15        39   63     0      1.379    1.364    0.015     0.099     6.301
 N1 #6      H1 #20        39   23     0      1.012    1.012    0.000     0.000     7.112
 N2 #7      C4 #11        34   37     0      1.534    1.450    0.084     1.872     4.347
 N2 #7      C10 #17       34    1     0      1.564    1.480    0.084     1.648     3.844
 N2 #7      C11 #18       34    1     0      1.525    1.480    0.045     0.502     3.844
 N2 #7      C12 #19       34    1     0      1.521    1.480    0.041     0.428     3.844
 C1 #8      C2 #9         63   64     0      1.374    1.377   -0.003     0.005     7.118
 C1 #8      H2 #21        63    5     0      1.083    1.080    0.003     0.002     5.531
 C2 #9      C3 #10        64   64     0      1.412    1.418   -0.006     0.013     4.313
 C2 #9      C9 #16        64    1     0      1.480    1.469    0.011     0.039     4.518
 C3 #10     C4 #11        64   37     0      1.406    1.379    0.027     0.304     6.161
 C3 #10     C8 #15        64   63     0      1.385    1.377    0.008     0.036     7.118
 C4 #11     C5 #12        37   37     0      1.401    1.374    0.027     0.270     5.573
 C5 #12     C6 #13        37   37     0      1.403    1.374    0.029     0.321     5.573
 C6 #13     C7 #14        37   37     0      1.403    1.374    0.029     0.320     5.573
 C6 #13     H3 #22        37    5     0      1.091    1.084    0.007     0.017     5.306
 C7 #14     C8 #15        37   63     0      1.396    1.372    0.024     0.243     6.095
 C7 #14     H4 #23        37    5     0      1.086    1.084    0.002     0.001     5.306
 C9 #16     C10 #17        1    1     0      1.550    1.508    0.042     0.502     4.258
 C9 #16     H5 #24         1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #16     H6 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #17    H7 #26         1    5     0      1.099    1.093    0.006     0.011     4.766
 C10 #17    H8 #27         1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #18    H9 #28         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #18    H10 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #18    H11 #30        1    5     0      1.088    1.093   -0.005     0.009     4.766
 C12 #19    H12 #31        1    5     0      1.088    1.093   -0.005     0.008     4.766
 C12 #19    H13 #32        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #19    H14 #33        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     7.1222


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18   32    0     103.567    108.063     -4.496      0.840      1.837
 O1   S1 #1      O3     6   18   32    0     104.934    108.063     -3.129      0.403      1.837
 O1   S1 #1      O4     6   18   32    0     101.947    108.063     -6.116      1.571      1.837
 O2   S1 #1      O3    32   18   32    0     115.262    120.924     -5.662      1.146      1.569
 O2   S1 #1      O4    32   18   32    0     115.795    120.924     -5.129      0.937      1.569
 O3   S1 #1      O4    32   18   32    0     113.147    120.924     -7.777      2.193      1.569
 S1   O1 #2      C5    18    6   37    0     117.972    114.473      3.499      0.374      1.429
 C1   N1 #6      C8    63   39   63    0     110.205    109.599      0.606      0.009      1.152
 C1   N1 #6      H1    63   39   23    0     125.223    127.770     -2.547      0.080      0.551
 C8   N1 #6      H1    63   39   23    0     124.570    127.770     -3.200      0.126      0.551
 C4   N2 #7      C10   37   34    1    0     110.104    109.045      1.059      0.028      1.141
 C4   N2 #7      C11   37   34    1    0     107.926    109.045     -1.119      0.032      1.141
 C4   N2 #7      C12   37   34    1    0     110.262    109.045      1.217      0.037      1.141
 C10  N2 #7      C11    1   34    1    0     110.893    112.251     -1.358      0.035      0.862
 C10  N2 #7      C12    1   34    1    0     107.641    112.251     -4.610      0.415      0.862
 C11  N2 #7      C12    1   34    1    0     110.027    112.251     -2.224      0.095      0.862
 N1   C1 #8      C2    39   63   64    0     107.448    107.255      0.193      0.001      0.813
 N1   C1 #8      H2    39   63    5    0     120.377    121.127     -0.750      0.008      0.617
 C2   C1 #8      H2    64   63    5    0     132.174    131.721      0.453      0.003      0.577
 C1   C2 #9      C3    63   64   64    0     107.561    108.239     -0.678      0.009      0.866
 C1   C2 #9      C9    63   64    1    0     133.886    128.041      5.845      0.557      0.776
 C3   C2 #9      C9    64   64    1    0     118.553    128.061     -9.508      1.619      0.766
 C2   C3 #10     C4    64   64   37    0     129.576    136.087     -6.511      0.830      0.854
 C2   C3 #10     C8    64   64   63    0     108.369    108.239      0.130      0.000      0.866
 C4   C3 #10     C8    37   64   63    0     122.055    117.966      4.089      0.323      0.906
 N2   C4 #11     C3    34   37   64    0     114.751    113.905      0.846      0.017      1.074
 N2   C4 #11     C5    34   37   37    0     128.591    116.423     12.168      3.059      1.030
 C3   C4 #11     C5    64   37   37    0     116.634    112.567      4.067      0.149      0.423
 O1   C5 #12     C4     6   37   37    0     121.303    116.495      4.808      0.474      0.968
 O1   C5 #12     C6     6   37   37    0     117.573    116.495      1.078      0.024      0.968
 C4   C5 #12     C6    37   37   37    0     121.124    119.977      1.147      0.019      0.669
 C5   C6 #13     C7    37   37   37    0     121.653    119.977      1.676      0.041      0.669
 C5   C6 #13     H3    37   37    5    0     119.036    120.571     -1.535      0.029      0.563
 C7   C6 #13     H3    37   37    5    0     119.269    120.571     -1.302      0.021      0.563
 C6   C7 #14     C8    37   37   63    0     116.852    111.243      5.609      0.317      0.478
 C6   C7 #14     H4    37   37    5    0     120.870    120.571      0.299      0.001      0.563
 C8   C7 #14     H4    63   37    5    0     122.255    121.238      1.017      0.016      0.702
 N1   C8 #15     C3    39   63   64    0     106.412    107.255     -0.843      0.013      0.813
 N1   C8 #15     C7    39   63   37    0     131.957    132.046     -0.089      0.000      1.011
 C3   C8 #15     C7    64   63   37    0     121.627    122.881     -1.254      0.024      0.679
 C2   C9 #16     C10   64    1    1    0     109.100    111.064     -1.964      0.085      0.988
 C2   C9 #16     H5    64    1    5    0     109.900    110.457     -0.557      0.004      0.622
 C2   C9 #16     H6    64    1    5    0     110.629    110.457      0.172      0.000      0.622
 C10  C9 #16     H5     1    1    5    0     110.212    110.549     -0.337      0.002      0.636
 C10  C9 #16     H6     1    1    5    0     109.317    110.549     -1.232      0.021      0.636
 H5   C9 #16     H6     5    1    5    0     107.670    108.836     -1.166      0.016      0.516
 N2   C10 #17    C9    34    1    1    0     114.808    106.493      8.315      1.683      1.179
 N2   C10 #17    H7    34    1    5    0     106.212    106.224     -0.012      0.000      0.872
 N2   C10 #17    H8    34    1    5    0     107.054    106.224      0.830      0.013      0.872
 C9   C10 #17    H7     1    1    5    0     110.105    110.549     -0.444      0.003      0.636
 C9   C10 #17    H8     1    1    5    0     110.199    110.549     -0.350      0.002      0.636
 H7   C10 #17    H8     5    1    5    0     108.186    108.836     -0.650      0.005      0.516
 N2   C11 #18    H9    34    1    5    0     109.764    106.224      3.540      0.234      0.872
 N2   C11 #18    H10   34    1    5    0     107.677    106.224      1.453      0.040      0.872
 N2   C11 #18    H11   34    1    5    0     109.847    106.224      3.623      0.245      0.872
 H9   C11 #18    H10    5    1    5    0     109.718    108.836      0.882      0.009      0.516
 H9   C11 #18    H11    5    1    5    0     111.696    108.836      2.860      0.091      0.516
 H10  C11 #18    H11    5    1    5    0     108.039    108.836     -0.797      0.007      0.516
 N2   C12 #19    H12   34    1    5    0     110.776    106.224      4.552      0.384      0.872
 N2   C12 #19    H13   34    1    5    0     107.798    106.224      1.574      0.047      0.872
 N2   C12 #19    H14   34    1    5    0     108.974    106.224      2.750      0.142      0.872
 H12  C12 #19    H13    5    1    5    0     108.004    108.836     -0.832      0.008      0.516
 H12  C12 #19    H14    5    1    5    0     111.540    108.836      2.704      0.081      0.516
 H13  C12 #19    H14    5    1    5    0     109.669    108.836      0.833      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =    19.0006


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18   32    0     103.567     -4.496      0.013     -0.019      0.123
 O2   S1 #1      O1    32   18    6    0     103.567     -4.496      0.006     -0.023      0.369
 O1   S1 #1      O3     6   18   32    0     104.934     -3.129      0.013     -0.013      0.123
 O3   S1 #1      O1    32   18    6    0     104.934     -3.129      0.013     -0.038      0.369
 O1   S1 #1      O4     6   18   32    0     101.947     -6.116      0.013     -0.025      0.123
 O4   S1 #1      O1    32   18    6    0     101.947     -6.116      0.011     -0.061      0.369
 O2   S1 #1      O3    32   18   32    0     115.262     -5.662      0.006     -0.032      0.404
 O3   S1 #1      O2    32   18   32    0     115.262     -5.662      0.013     -0.075      0.404
 O2   S1 #1      O4    32   18   32    0     115.795     -5.129      0.006     -0.029      0.404
 O4   S1 #1      O2    32   18   32    0     115.795     -5.129      0.011     -0.056      0.404
 O3   S1 #1      O4    32   18   32    0     113.147     -7.777      0.013     -0.103      0.404
 O4   S1 #1      O3    32   18   32    0     113.147     -7.777      0.011     -0.085      0.404
 S1   O1 #2      C5    18    6   37    0     117.972      3.499      0.013      0.059      0.500
 C5   O1 #2      S1    37    6   18    0     117.972      3.499     -0.010     -0.027      0.300
 C1   N1 #6      C8    63   39   63    0     110.205      0.606      0.016      0.011      0.469
 C8   N1 #6      C1    63   39   63    0     110.205      0.606      0.015      0.011      0.469
 C1   N1 #6      H1    63   39   23    0     125.223     -2.547      0.016     -0.043      0.422
 H1   N1 #6      C1    23   39   63    0     125.223     -2.547      0.000      0.000     -0.131
 C8   N1 #6      H1    63   39   23    0     124.570     -3.200      0.015     -0.051      0.422
 H1   N1 #6      C8    23   39   63    0     124.570     -3.200      0.000      0.000     -0.131
 C4   N2 #7      C10   37   34    1    0     110.104      1.059      0.084      0.067      0.300
 C10  N2 #7      C4     1   34   37    0     110.104      1.059      0.084      0.067      0.300
 C4   N2 #7      C11   37   34    1    0     107.926     -1.119      0.084     -0.071      0.300
 C11  N2 #7      C4     1   34   37    0     107.926     -1.119      0.045     -0.038      0.300
 C4   N2 #7      C12   37   34    1    0     110.262      1.217      0.084      0.077      0.300
 C12  N2 #7      C4     1   34   37    0     110.262      1.217      0.041      0.038      0.300
 C10  N2 #7      C11    1   34    1    0     110.893     -1.358      0.084     -0.058      0.202
 C11  N2 #7      C10    1   34    1    0     110.893     -1.358      0.045     -0.031      0.202
 C10  N2 #7      C12    1   34    1    0     107.641     -4.610      0.084     -0.196      0.202
 C12  N2 #7      C10    1   34    1    0     107.641     -4.610      0.041     -0.096      0.202
 C11  N2 #7      C12    1   34    1    0     110.027     -2.224      0.045     -0.050      0.202
 C12  N2 #7      C11    1   34    1    0     110.027     -2.224      0.041     -0.046      0.202
 N1   C1 #8      C2    39   63   64    0     107.448      0.193      0.016      0.003      0.422
 C2   C1 #8      N1    64   63   39    0     107.448      0.193     -0.003     -0.001      0.409
 N1   C1 #8      H2    39   63    5    0     120.377     -0.750      0.016     -0.019      0.654
 H2   C1 #8      N1     5   63   39    0     120.377     -0.750      0.003      0.000      0.009
 C2   C1 #8      H2    64   63    5    0     132.174      0.453     -0.003     -0.001      0.370
 H2   C1 #8      C2     5   63   64    0     132.174      0.453      0.003      0.000      0.055
 C1   C2 #9      C3    63   64   64    0     107.561     -0.678     -0.003      0.001      0.206
 C3   C2 #9      C1    64   64   63    0     107.561     -0.678     -0.006      0.000      0.030
 C1   C2 #9      C9    63   64    1    0     133.886      5.845     -0.003     -0.013      0.300
 C9   C2 #9      C1     1   64   63    0     133.886      5.845      0.011      0.049      0.300
 C3   C2 #9      C9    64   64    1    0     118.553     -9.508     -0.006      0.046      0.300
 C9   C2 #9      C3     1   64   64    0     118.553     -9.508      0.011     -0.079      0.300
 C2   C3 #10     C4    64   64   37    0     129.576     -6.511     -0.006      0.040      0.377
 C4   C3 #10     C2    37   64   64    0     129.576     -6.511      0.027     -0.122      0.277
 C2   C3 #10     C8    64   64   63    0     108.369      0.130     -0.006      0.000      0.030
 C8   C3 #10     C2    63   64   64    0     108.369      0.130      0.008      0.001      0.206
 C4   C3 #10     C8    37   64   63    0     122.055      4.089      0.027      0.016      0.059
 C8   C3 #10     C4    63   64   37    0     122.055      4.089      0.008      0.026      0.299
 N2   C4 #11     C3    34   37   64    0     114.751      0.846      0.084      0.054      0.300
 C3   C4 #11     N2    64   37   34    0     114.751      0.846      0.027      0.017      0.300
 N2   C4 #11     C5    34   37   37    0     128.591     12.168      0.084      0.770      0.300
 C5   C4 #11     N2    37   37   34    0     128.591     12.168      0.027      0.244      0.300
 C3   C4 #11     C5    64   37   37    0     116.634      4.067      0.027     -0.063     -0.229
 C5   C4 #11     C3    37   37   64    0     116.634      4.067      0.027     -0.062     -0.229
 O1   C5 #12     C4     6   37   37    0     121.303      4.808     -0.010     -0.103      0.830
 C4   C5 #12     O1    37   37    6    0     121.303      4.808      0.027      0.109      0.339
 O1   C5 #12     C6     6   37   37    0     117.573      1.078     -0.010     -0.023      0.830
 C6   C5 #12     O1    37   37    6    0     117.573      1.078      0.029      0.027      0.339
 C4   C5 #12     C6    37   37   37    0     121.124      1.147      0.027     -0.032     -0.411
 C6   C5 #12     C4    37   37   37    0     121.124      1.147      0.029     -0.035     -0.411
 C5   C6 #13     C7    37   37   37    0     121.653      1.676      0.029     -0.050     -0.411
 C7   C6 #13     C5    37   37   37    0     121.653      1.676      0.029     -0.050     -0.411
 C5   C6 #13     H3    37   37    5    0     119.036     -1.535      0.029     -0.028      0.250
 H3   C6 #13     C5     5   37   37    0     119.036     -1.535      0.007     -0.007      0.279
 C7   C6 #13     H3    37   37    5    0     119.269     -1.302      0.029     -0.024      0.250
 H3   C6 #13     C7     5   37   37    0     119.269     -1.302      0.007     -0.006      0.279
 C6   C7 #14     C8    37   37   63    0     116.852      5.609      0.029     -0.071     -0.173
 C8   C7 #14     C6    63   37   37    0     116.852      5.609      0.024     -0.073     -0.215
 C6   C7 #14     H4    37   37    5    0     120.870      0.299      0.029      0.005      0.250
 H4   C7 #14     C6     5   37   37    0     120.870      0.299      0.002      0.000      0.279
 C8   C7 #14     H4    63   37    5    0     122.255      1.017      0.024      0.027      0.434
 H4   C7 #14     C8     5   37   63    0     122.255      1.017      0.002      0.001      0.216
 N1   C8 #15     C3    39   63   64    0     106.412     -0.843      0.015     -0.013      0.422
 C3   C8 #15     N1    64   63   39    0     106.412     -0.843      0.008     -0.007      0.409
 N1   C8 #15     C7    39   63   37    0     131.957     -0.089      0.015     -0.002      0.523
 C7   C8 #15     N1    37   63   39    0     131.957     -0.089      0.024     -0.001      0.178
 C3   C8 #15     C7    64   63   37    0     121.627     -1.254      0.008     -0.013      0.497
 C7   C8 #15     C3    37   63   64    0     121.627     -1.254      0.024      0.003     -0.045
 C2   C9 #16     C10   64    1    1    0     109.100     -1.964      0.011     -0.016      0.300
 C10  C9 #16     C2     1    1   64    0     109.100     -1.964      0.042     -0.062      0.300
 C2   C9 #16     H5    64    1    5    0     109.900     -0.557      0.011     -0.005      0.300
 H5   C9 #16     C2     5    1   64    0     109.900     -0.557      0.003      0.000      0.100
 C2   C9 #16     H6    64    1    5    0     110.629      0.172      0.011      0.001      0.300
 H6   C9 #16     C2     5    1   64    0     110.629      0.172      0.002      0.000      0.100
 C10  C9 #16     H5     1    1    5    0     110.212     -0.337      0.042     -0.008      0.227
 H5   C9 #16     C10    5    1    1    0     110.212     -0.337      0.003      0.000      0.070
 C10  C9 #16     H6     1    1    5    0     109.317     -1.232      0.042     -0.030      0.227
 H6   C9 #16     C10    5    1    1    0     109.317     -1.232      0.002     -0.001      0.070
 H5   C9 #16     H6     5    1    5    0     107.670     -1.166      0.003     -0.001      0.115
 H6   C9 #16     H5     5    1    5    0     107.670     -1.166      0.002     -0.001      0.115
 N2   C10 #17    C9    34    1    1    0     114.808      8.315      0.084      0.763      0.436
 C9   C10 #17    N2     1    1   34    0     114.808      8.315      0.042      0.208      0.236
 N2   C10 #17    H7    34    1    5    0     106.212     -0.012      0.084     -0.001      0.342
 H7   C10 #17    N2     5    1   34    0     106.212     -0.012      0.006      0.000     -0.003
 N2   C10 #17    H8    34    1    5    0     107.054      0.830      0.084      0.060      0.342
 H8   C10 #17    N2     5    1   34    0     107.054      0.830      0.003      0.000     -0.003
 C9   C10 #17    H7     1    1    5    0     110.105     -0.444      0.042     -0.011      0.227
 H7   C10 #17    C9     5    1    1    0     110.105     -0.444      0.006      0.000      0.070
 C9   C10 #17    H8     1    1    5    0     110.199     -0.350      0.042     -0.008      0.227
 H8   C10 #17    C9     5    1    1    0     110.199     -0.350      0.003      0.000      0.070
 H7   C10 #17    H8     5    1    5    0     108.186     -0.650      0.006     -0.001      0.115
 H8   C10 #17    H7     5    1    5    0     108.186     -0.650      0.003     -0.001      0.115
 N2   C11 #18    H9    34    1    5    0     109.764      3.540      0.045      0.135      0.342
 H9   C11 #18    N2     5    1   34    0     109.764      3.540      0.001      0.000     -0.003
 N2   C11 #18    H10   34    1    5    0     107.677      1.453      0.045      0.056      0.342
 H10  C11 #18    N2     5    1   34    0     107.677      1.453      0.002      0.000     -0.003
 N2   C11 #18    H11   34    1    5    0     109.847      3.623      0.045      0.139      0.342
 H11  C11 #18    N2     5    1   34    0     109.847      3.623     -0.005      0.000     -0.003
 H9   C11 #18    H10    5    1    5    0     109.718      0.882      0.001      0.000      0.115
 H10  C11 #18    H9     5    1    5    0     109.718      0.882      0.002      0.000      0.115
 H9   C11 #18    H11    5    1    5    0     111.696      2.860      0.001      0.001      0.115
 H11  C11 #18    H9     5    1    5    0     111.696      2.860     -0.005     -0.004      0.115
 H10  C11 #18    H11    5    1    5    0     108.039     -0.797      0.002      0.000      0.115
 H11  C11 #18    H10    5    1    5    0     108.039     -0.797     -0.005      0.001      0.115
 N2   C12 #19    H12   34    1    5    0     110.776      4.552      0.041      0.160      0.342
 H12  C12 #19    N2     5    1   34    0     110.776      4.552     -0.005      0.000     -0.003
 N2   C12 #19    H13   34    1    5    0     107.798      1.574      0.041      0.055      0.342
 H13  C12 #19    N2     5    1   34    0     107.798      1.574      0.002      0.000     -0.003
 N2   C12 #19    H14   34    1    5    0     108.974      2.750      0.041      0.097      0.342
 H14  C12 #19    N2     5    1   34    0     108.974      2.750      0.002      0.000     -0.003
 H12  C12 #19    H13    5    1    5    0     108.004     -0.832     -0.005      0.001      0.115
 H13  C12 #19    H12    5    1    5    0     108.004     -0.832      0.002     -0.001      0.115
 H12  C12 #19    H14    5    1    5    0     111.540      2.704     -0.005     -0.004      0.115
 H14  C12 #19    H12    5    1    5    0     111.540      2.704      0.002      0.001      0.115
 H13  C12 #19    H14    5    1    5    0     109.669      0.833      0.002      0.001      0.115
 H14  C12 #19    H13    5    1    5    0     109.669      0.833      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1304


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C8   H1 #20        63 39 63 23        -0.396       0.000     -0.014
 C1   N1   H1   C8 #15        63 39 23 63         0.454       0.000     -0.014
 C8   N1   H1   C1 #8         63 39 23 63        -0.451       0.000     -0.014
 N1   C1   C2   H2 #21        39 63 64  5         0.331       0.000      0.019
 N1   C1   H2   C2 #9         39 63  5 64        -0.366       0.000      0.019
 C2   C1   H2   N1 #6         64 63  5 39         0.426       0.000      0.019
 C1   C2   C3   C9 #16        63 64 64  1         0.000       0.000      0.040
 C1   C2   C9   C3 #10        63 64  1 64         0.066       0.000      0.040
 C3   C2   C9   C1 #8         64 64  1 63         0.000       0.000      0.040
 C2   C3   C4   C8 #15        64 64 37 63         0.248       0.000     -0.011
 C2   C3   C8   C4 #11        64 64 63 37        -0.202       0.000     -0.011
 C4   C3   C8   C2 #9         37 64 63 64         0.226       0.000     -0.011
 N2   C4   C3   C5 #12        34 37 64 37         1.462       0.002      0.035
 N2   C4   C5   C3 #10        34 37 37 64        -1.699       0.002      0.035
 C3   C4   C5   N2 #7         64 37 37 34         1.486       0.002      0.035
 O1   C5   C4   C6 #13         6 37 37 37         0.000       0.000      0.048
 O1   C5   C6   C4 #11         6 37 37 37         0.000       0.000      0.048
 C4   C5   C6   O1 #2         37 37 37  6         0.000       0.000      0.048
 C5   C6   C7   H3 #22        37 37 37  5         2.075       0.001      0.015
 C5   C6   H3   C7 #14        37 37  5 37        -2.020       0.001      0.015
 C7   C6   H3   C5 #12        37 37  5 37         2.025       0.001      0.015
 C6   C7   C8   H4 #23        37 37 63  5         1.450       0.000      0.008
 C6   C7   H4   C8 #15        37 37  5 63        -1.507       0.000      0.008
 C8   C7   H4   C6 #13        63 37  5 37         1.530       0.000      0.008
 N1   C8   C3   C7 #14        39 63 64 37        -0.479       0.000      0.010
 N1   C8   C7   C3 #10        39 63 37 64         0.618       0.000      0.010
 C3   C8   C7   N1 #6         64 63 37 39        -0.540       0.000      0.010

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0110


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O1 #2      C5 #12     C4       18   6  37  37     0      93.540     3.188   0.000   3.200   0.000
 S1   O1 #2      C5 #12     C6       18   6  37  37     0     -86.401     3.187   0.000   3.200   0.000
 O1   C5 #12     C4 #11     N2        6  37  37  34     0       0.952     0.002   0.000   7.000   0.000
 O1   C5 #12     C4 #11     C3        6  37  37  64     0    -177.147     0.017   0.000   7.000   0.000
 O1   C5 #12     C6 #13     C7        6  37  37  37     0     178.023     0.008   0.000   7.000   0.000
 O1   C5 #12     C6 #13     H3        6  37  37   5     0       0.396     0.000   0.000   7.000   0.000
 O2   S1 #1      O1 #2      C5       32  18   6  37     0     102.559     0.081   0.000   0.000   0.100
 O3   S1 #1      O1 #2      C5       32  18   6  37     0     -18.688     0.078   0.000   0.000   0.100
 O4   S1 #1      O1 #2      C5       32  18   6  37     0    -136.869     0.082   0.000   0.000   0.100
 N1   C1 #8      C2 #9      C3       39  63  64  64     0      -0.019     0.000   0.000   7.000   0.000
 N1   C1 #8      C2 #9      C9       39  63  64   1     0     179.912     0.000   0.000   7.000   0.000
 N1   C8 #15     C3 #10     C2       39  63  64  64     0      -0.733     0.001   0.000   7.000   0.000
 N1   C8 #15     C3 #10     C4       39  63  64  37     0     179.505     0.001   0.000   7.000   0.000
 N1   C8 #15     C7 #14     C6       39  63  37  37     0    -178.365     0.006   0.000   7.000   0.000
 N1   C8 #15     C7 #14     H4       39  63  37   5     0      -0.080     0.000   0.000   7.000   0.000
 N2   C4 #11     C3 #10     C2       34  37  64  64     0       0.021     0.000   0.000   7.000   0.000
 N2   C4 #11     C3 #10     C8       34  37  64  63     0     179.728     0.000   0.000   7.000   0.000
 N2   C4 #11     C5 #12     C6       34  37  37  37     0    -179.109     0.002   0.000   7.000   0.000
 N2   C10 #17    C9 #16     C2       34   1   1  64     0     -52.264     0.012   0.000   0.000   0.300
 N2   C10 #17    C9 #16     H5       34   1   1   5     0      68.489     0.028   0.692  -0.530   0.278
 N2   C10 #17    C9 #16     H6       34   1   1   5     0    -173.359     0.004   0.692  -0.530   0.278
 C1   N1 #6      C8 #15     C3       63  39  63  64     0       0.735     0.001   0.000   4.000   0.000
 C1   N1 #6      C8 #15     C7       63  39  63  37     0    -179.909     0.000   0.000   4.000   0.000
 C1   C2 #9      C3 #10     C4       63  64  64  37     0    -179.788     0.000   0.000   7.000   0.000
 C1   C2 #9      C3 #10     C8       63  64  64  63     0       0.473     0.000   0.000   7.000   0.000
 C1   C2 #9      C9 #16     C10      63  64   1   1     0    -154.836     0.000   0.000   0.000   0.000
 C1   C2 #9      C9 #16     H5       63  64   1   5     0      84.220     0.000   0.000   0.000   0.000
 C1   C2 #9      C9 #16     H6       63  64   1   5     0     -34.543     0.000   0.000   0.000   0.000
 C2   C1 #8      N1 #6      C8       64  63  39  63     0      -0.449     0.000   0.000   4.000   0.000
 C2   C1 #8      N1 #6      H1       64  63  39  23     0     179.067     0.001   0.000   4.000   0.000
 C2   C3 #10     C4 #11     C5       64  64  37  37     0     178.385     0.006   0.000   7.000   0.000
 C2   C3 #10     C8 #15     C7       64  64  63  37     0     179.830     0.000   0.000   7.000   0.000
 C2   C9 #16     C10 #17    H7       64   1   1   5     0      67.521     0.011   0.000   0.000   0.300
 C2   C9 #16     C10 #17    H8       64   1   1   5     0    -173.216     0.009   0.000   0.000   0.300
 C3   C2 #9      C1 #8      H2       64  64  63   5     0     179.534     0.000   0.000   7.000   0.000
 C3   C2 #9      C9 #16     C10      64  64   1   1     0      25.089     0.000   0.000   0.000   0.000
 C3   C2 #9      C9 #16     H5       64  64   1   5     0     -95.855     0.000   0.000   0.000   0.000
 C3   C2 #9      C9 #16     H6       64  64   1   5     0     145.382     0.000   0.000   0.000   0.000
 C3   C4 #11     N2 #7      C10      64  37  34   1     0     -25.542     0.000   0.000   0.000   0.000
 C3   C4 #11     N2 #7      C11      64  37  34   1     0      95.626     0.000   0.000   0.000   0.000
 C3   C4 #11     N2 #7      C12      64  37  34   1     0    -144.170     0.000   0.000   0.000   0.000
 C3   C4 #11     C5 #12     C6       64  37  37  37     0       2.792     0.017   0.000   7.000   0.000
 C3   C8 #15     N1 #6      H1       64  63  39  23     0    -178.784     0.002   0.000   4.000   0.000
 C3   C8 #15     C7 #14     C6       64  63  37  37     0       0.909     0.002   0.000   7.000   0.000
 C3   C8 #15     C7 #14     H4       64  63  37   5     0     179.194     0.001   0.000   7.000   0.000
 C4   N2 #7      C10 #17    C9       37  34   1   1     0      53.067     0.008   0.000   0.000   0.250
 C4   N2 #7      C10 #17    H7       37  34   1   5     0     -68.856     0.013   0.000   0.000   0.250
 C4   N2 #7      C10 #17    H8       37  34   1   5     0     175.729     0.003   0.000   0.000   0.250
 C4   N2 #7      C11 #18    H9       37  34   1   5     0     -44.254     0.040   0.000   0.000   0.250
 C4   N2 #7      C11 #18    H10      37  34   1   5     0    -163.646     0.043   0.000   0.000   0.250
 C4   N2 #7      C11 #18    H11      37  34   1   5     0      78.930     0.057   0.000   0.000   0.250
 C4   N2 #7      C12 #19    H12      37  34   1   5     0     -73.188     0.029   0.000   0.000   0.250
 C4   N2 #7      C12 #19    H13      37  34   1   5     0     168.844     0.021   0.000   0.000   0.250
 C4   N2 #7      C12 #19    H14      37  34   1   5     0      49.884     0.017   0.000   0.000   0.250
 C4   C3 #10     C2 #9      C9       37  64  64   1     0       0.268     0.000   0.000   7.000   0.000
 C4   C3 #10     C8 #15     C7       37  64  63  37     0       0.068     0.000   0.000   7.000   0.000
 C4   C5 #12     C6 #13     C7       37  37  37  37     0      -1.918     0.008   0.000   7.000   0.000
 C4   C5 #12     C6 #13     H3       37  37  37   5     0    -179.545     0.000   0.000   7.000   0.000
 C5   C4 #11     N2 #7      C10      37  37  34   1     0     156.329     0.000   0.000   0.000   0.000
 C5   C4 #11     N2 #7      C11      37  37  34   1     0     -82.503     0.000   0.000   0.000   0.000
 C5   C4 #11     N2 #7      C12      37  37  34   1     0      37.701     0.000   0.000   0.000   0.000
 C5   C4 #11     C3 #10     C8       37  37  64  63     0      -1.908     0.008   0.000   7.000   0.000
 C5   C6 #13     C7 #14     C8       37  37  37  63     0       0.001     0.000   0.000   7.000   0.000
 C5   C6 #13     C7 #14     H4       37  37  37   5     0    -178.310     0.006   0.000   7.000   0.000
 C7   C8 #15     N1 #6      H1       37  63  39  23     0       0.571     0.000   0.000   4.000   0.000
 C8   N1 #6      C1 #8      H2       63  39  63   5     0     179.935     0.000   0.000   4.000   0.000
 C8   C3 #10     C2 #9      C9       63  64  64   1     0    -179.470     0.001   0.000   7.000   0.000
 C8   C7 #14     C6 #13     H3       63  37  37   5     0     177.622     0.012   0.000   7.000   0.000
 C9   C2 #9      C1 #8      H2        1  64  63   5     0      -0.534     0.001   0.000   7.000   0.000
 C9   C10 #17    N2 #7      C11       1   1  34   1     0     -66.310     0.007   0.000   0.000   0.250
 C9   C10 #17    N2 #7      C12       1   1  34   1     0     173.290     0.008   0.000   0.000   0.250
 C10  N2 #7      C11 #18    H9        1  34   1   5     0      76.422     0.043   0.000   0.000   0.247
 C10  N2 #7      C11 #18    H10       1  34   1   5     0     -42.970     0.046   0.000   0.000   0.247
 C10  N2 #7      C11 #18    H11       1  34   1   5     0    -160.394     0.060   0.000   0.000   0.247
 C10  N2 #7      C12 #19    H12       1  34   1   5     0     166.688     0.029   0.000   0.000   0.247
 C10  N2 #7      C12 #19    H13       1  34   1   5     0      48.719     0.021   0.000   0.000   0.247
 C10  N2 #7      C12 #19    H14       1  34   1   5     0     -70.240     0.017   0.000   0.000   0.247
 C11  N2 #7      C10 #17    H7        1  34   1   5     0     171.768     0.011   0.000   0.000   0.247
 C11  N2 #7      C10 #17    H8        1  34   1   5     0      56.352     0.002   0.000   0.000   0.247
 C11  N2 #7      C12 #19    H12       1  34   1   5     0      45.744     0.033   0.000   0.000   0.247
 C11  N2 #7      C12 #19    H13       1  34   1   5     0     -72.225     0.024   0.000   0.000   0.247
 C11  N2 #7      C12 #19    H14       1  34   1   5     0     168.815     0.021   0.000   0.000   0.247
 C12  N2 #7      C10 #17    H7        1  34   1   5     0      51.368     0.012   0.000   0.000   0.247
 C12  N2 #7      C10 #17    H8        1  34   1   5     0     -64.048     0.003   0.000   0.000   0.247
 C12  N2 #7      C11 #18    H9        1  34   1   5     0    -164.606     0.038   0.000   0.000   0.247
 C12  N2 #7      C11 #18    H10       1  34   1   5     0      76.002     0.041   0.000   0.000   0.247
 C12  N2 #7      C11 #18    H11       1  34   1   5     0     -41.422     0.054   0.000   0.000   0.247
 H1   N1 #6      C1 #8      H2       23  39  63   5     0      -0.549     0.000   0.000   4.000   0.000
 H3   C6 #13     C7 #14     H4        5  37  37   5     0      -0.689     0.001   0.000   7.000   0.000
 H5   C9 #16     C10 #17    H7        5   1   1   5     0    -171.726    -0.013   0.284  -1.386   0.314
 H5   C9 #16     C10 #17    H8        5   1   1   5     0     -52.463    -0.631   0.284  -1.386   0.314
 H6   C9 #16     C10 #17    H7        5   1   1   5     0     -53.574    -0.662   0.284  -1.386   0.314
 H6   C9 #16     C10 #17    H8        5   1   1   5     0      65.688    -0.944   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.2347


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -21.652    35.639    82.542   -46.903   -64.539     7.248

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #7      S1 #1       3.880   -0.138    0.171   -0.309 -120.512  3.945  0.138 
 N2 #7      O1 #2       3.067    0.268    0.786   -0.518   18.567  3.742  0.071 
 N2 #7      O3 #4       3.640   -0.069    0.111   -0.180   64.156  3.767  0.072 
 N2 #7      O4 #5       4.036   -0.062    0.030   -0.092   57.941  3.767  0.072 
 C1 #8      N2 #7       4.300   -0.061    0.032   -0.092   20.099  4.055  0.068 
 C2 #9      N2 #7       2.963    1.468    2.501   -1.033   13.061  4.055  0.068 
 C3 #10     S1 #1       4.635   -0.092    0.027   -0.119    0.000  4.100  0.133 
 C3 #10     O1 #2       3.658   -0.045    0.157   -0.202    0.000  3.936  0.063 
 C3 #10     O3 #4       4.106   -0.061    0.040   -0.101    0.000  3.955  0.064 
 C4 #11     S1 #1       3.458    0.261    1.068   -0.808   42.219  4.100  0.133 
 C4 #11     O2 #3       4.509   -0.043    0.012   -0.054  -21.654  3.955  0.064 
 C4 #11     O3 #4       3.192    0.328    0.846   -0.518  -30.453  3.955  0.064 
 C4 #11     O4 #5       4.144   -0.060    0.035   -0.095  -23.539  3.955  0.064 
 C4 #11     N1 #6       3.561    0.044    0.387   -0.342    0.834  4.095  0.069 
 C4 #11     C1 #8       3.625    0.058    0.408   -0.350   -7.441  4.193  0.068 
 C5 #12     O2 #3       3.330    0.131    0.525   -0.394   -4.964  3.955  0.064 
 C5 #12     O3 #4       2.703    2.933    4.434   -1.501   -6.096  3.955  0.064 
 C5 #12     O4 #5       3.564   -0.018    0.236   -0.254   -4.643  3.955  0.064 
 C5 #12     N1 #6       4.122   -0.069    0.063   -0.132    0.218  4.095  0.069 
 C5 #12     C1 #8       4.586   -0.054    0.021   -0.075   -1.782  4.193  0.068 
 C5 #12     C2 #9       3.752   -0.009    0.270   -0.280   -0.978  4.193  0.068 
 C6 #13     S1 #1       3.345    0.554    1.555   -1.001  -17.977  4.100  0.133 
 C6 #13     O2 #3       3.566   -0.018    0.234   -0.253   11.249  3.955  0.064 
 C6 #13     O3 #4       3.390    0.077    0.428   -0.351   11.827  3.955  0.064 
 C6 #13     N1 #6       3.728   -0.031    0.223   -0.254   -0.328  4.095  0.069 
 C6 #13     N2 #7       3.907   -0.064    0.109   -0.173    8.242  4.055  0.068 
 C6 #13     C1 #8       4.587   -0.054    0.021   -0.075    3.240  4.193  0.068 
 C6 #13     C2 #9       4.149   -0.068    0.078   -0.145    2.147  4.193  0.068 
 C6 #13     C3 #10      2.757    4.505    6.522   -2.017    0.000  4.193  0.068 
 C7 #14     S1 #1       4.590   -0.097    0.031   -0.127  -17.540  4.100  0.133 
 C7 #14     O1 #2       3.669   -0.047    0.151   -0.198    2.674  3.936  0.063 
 C7 #14     O3 #4       4.307   -0.052    0.021   -0.074    9.337  3.955  0.064 
 C7 #14     N2 #7       4.389   -0.056    0.024   -0.081    9.795  4.055  0.068 
 C7 #14     C1 #8       3.636    0.050    0.393   -0.343    3.057  4.193  0.068 
 C7 #14     C2 #9       3.600    0.076    0.442   -0.366    1.853  4.193  0.068 
 C7 #14     C4 #11      2.864    3.107    4.694   -1.587   -4.667  4.193  0.068 
 C8 #15     O1 #2       4.135   -0.058    0.033   -0.091    3.203  3.936  0.063 
 C8 #15     N2 #7       3.787   -0.051    0.161   -0.212    8.591  4.055  0.068 
 C8 #15     C5 #12      2.770    4.307    6.264   -1.957   -1.104  4.193  0.068 
 C9 #16     N1 #6       3.687   -0.051    0.172   -0.223    0.400  3.961  0.070 
 C9 #16     C4 #11      3.022    1.196    2.116   -0.920    5.341  4.075  0.067 
 C9 #16     C5 #12      4.411   -0.055    0.024   -0.079    1.111  4.075  0.067 
 C9 #16     C8 #15      3.656   -0.013    0.257   -0.270   -1.844  4.075  0.067 
 C10 #17    N1 #6       4.551   -0.045    0.011   -0.056    1.205  3.961  0.070 
 C10 #17    C1 #8       3.794   -0.049    0.163   -0.212   -9.829  4.075  0.067 
 C10 #17    C3 #10      2.735    3.632    5.371   -1.739    0.000  4.075  0.067 
 C10 #17    C5 #12      3.870   -0.059    0.128   -0.186    2.637  4.075  0.067 
 C10 #17    C8 #15      4.085   -0.066    0.064   -0.131   -6.124  4.075  0.067 
 C11 #18    S1 #1       3.690   -0.097    0.336   -0.433   72.967  3.968  0.135 
 C11 #18    O1 #2       3.549   -0.056    0.146   -0.202  -12.354  3.771  0.068 
 C11 #18    O3 #4       3.067    0.342    0.893   -0.550  -43.763  3.795  0.069 
 C11 #18    O4 #5       3.712   -0.068    0.091   -0.159  -36.258  3.795  0.069 
 C11 #18    C2 #9       3.640   -0.007    0.271   -0.278   -8.193  4.075  0.067 
 C11 #18    C3 #10      3.289    0.339    0.874   -0.535    0.000  4.075  0.067 
 C11 #18    C5 #12      3.341    0.250    0.733   -0.483    3.047  4.075  0.067 
 C11 #18    C6 #13      4.567   -0.048    0.015   -0.063   -5.426  4.075  0.067 
 C11 #18    C8 #15      4.514   -0.050    0.018   -0.068   -5.549  4.075  0.067 
 C11 #18    C9 #16      3.163    0.376    0.938   -0.562    7.057  3.938  0.068 
 C12 #19    S1 #1       3.845   -0.130    0.201   -0.331   70.066  3.968  0.135 
 C12 #19    O1 #2       2.903    0.737    1.476   -0.739  -15.055  3.771  0.068 
 C12 #19    O3 #4       4.139   -0.056    0.022   -0.078  -32.564  3.795  0.069 
 C12 #19    O4 #5       3.595   -0.060    0.137   -0.197  -37.428  3.795  0.069 
 C12 #19    C2 #9       4.311   -0.060    0.032   -0.092   -6.933  4.075  0.067 
 C12 #19    C3 #10      3.693   -0.025    0.227   -0.253    0.000  4.075  0.067 
 C12 #19    C5 #12      3.062    1.013    1.860   -0.847    3.322  4.075  0.067 
 C12 #19    C6 #13      4.414   -0.055    0.024   -0.079   -5.612  4.075  0.067 
 C12 #19    C9 #16      3.910   -0.068    0.074   -0.142    5.726  3.938  0.068 
 H1 #20     C2 #9       3.195   -0.025    0.069   -0.094   -3.750  3.403  0.031 
 H1 #20     C3 #10      3.189   -0.025    0.071   -0.096    0.000  3.403  0.031 
 H1 #20     C7 #14      2.894    0.048    0.228   -0.180   -3.426  3.403  0.031 
 H2 #21     C3 #10      3.316    0.011    0.129   -0.118    0.000  3.793  0.025 
 H2 #21     C8 #15      3.277    0.021    0.149   -0.127   -1.702  3.793  0.025 
 H2 #21     C9 #16      3.138    0.015    0.153   -0.137    2.121  3.599  0.028 
 H2 #21     H1 #20      2.513   -0.005    0.078   -0.084    3.935  2.792  0.021 
 H3 #22     S1 #1       3.334   -0.029    0.165   -0.193   24.048  3.643  0.054 
 H3 #22     O1 #2       2.578    0.346    0.714   -0.368   -3.785  3.325  0.035 
 H3 #22     O2 #3       3.098   -0.021    0.098   -0.119  -12.924  3.368  0.034 
 H3 #22     O3 #4       3.650   -0.029    0.012   -0.041  -10.994  3.368  0.034 
 H3 #22     C3 #10      3.848   -0.024    0.020   -0.045    0.000  3.793  0.025 
 H3 #22     C4 #11      3.419   -0.007    0.090   -0.097    3.920  3.793  0.025 
 H3 #22     C8 #15      3.378   -0.001    0.104   -0.104   -1.652  3.793  0.025 
 H4 #23     N1 #6       2.899    0.176    0.421   -0.245    0.421  3.633  0.028 
 H4 #23     C3 #10      3.421   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H4 #23     C4 #11      3.949   -0.023    0.015   -0.038    4.534  3.793  0.025 
 H4 #23     C5 #12      3.434   -0.009    0.085   -0.094    0.885  3.793  0.025 
 H4 #23     H1 #20      2.877   -0.020    0.014   -0.035    4.595  2.792  0.021 
 H4 #23     H3 #22      2.493    0.047    0.182   -0.135    2.203  2.970  0.022 
 H5 #24     N2 #7       2.947    0.093    0.297   -0.204    0.000  3.563  0.030 
 H5 #24     C1 #8       3.116    0.089    0.265   -0.176    0.000  3.793  0.025 
 H5 #24     C3 #10      3.041    0.141    0.347   -0.206    0.000  3.793  0.025 
 H5 #24     C4 #11      3.475   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H5 #24     C11 #18     2.922    0.128    0.346   -0.217    0.000  3.599  0.028 
 H6 #25     N2 #7       3.549   -0.030    0.031   -0.061    0.000  3.563  0.030 
 H6 #25     C1 #8       2.881    0.322    0.614   -0.292    0.000  3.793  0.025 
 H6 #25     C3 #10      3.337    0.007    0.120   -0.113    0.000  3.793  0.025 
 H6 #25     C4 #11      3.987   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H6 #25     H2 #21      3.063   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H7 #26     C1 #8       3.953   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #26     C2 #9       2.781    0.509    0.875   -0.366    0.000  3.793  0.025 
 H7 #26     C3 #10      2.949    0.231    0.483   -0.251    0.000  3.793  0.025 
 H7 #26     C4 #11      2.800    0.468    0.819   -0.350    0.000  3.793  0.025 
 H7 #26     C5 #12      3.988   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H7 #26     C11 #18     3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H7 #26     C12 #19     2.596    0.708    1.172   -0.464    0.000  3.599  0.028 
 H7 #26     H5 #24      3.089   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H7 #26     H6 #25      2.472    0.058    0.201   -0.142    0.000  2.970  0.022 
 H8 #27     C2 #9       3.420   -0.007    0.089   -0.097    0.000  3.793  0.025 
 H8 #27     C3 #10      3.791   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H8 #27     C4 #11      3.465   -0.012    0.076   -0.089    0.000  3.793  0.025 
 H8 #27     C11 #18     2.715    0.404    0.752   -0.348    0.000  3.599  0.028 
 H8 #27     C12 #19     2.716    0.403    0.751   -0.348    0.000  3.599  0.028 
 H8 #27     H5 #24      2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H8 #27     H6 #25      2.550    0.024    0.141   -0.116    0.000  2.970  0.022 
 H9 #28     S1 #1       3.981   -0.043    0.017   -0.061    0.000  3.643  0.054 
 H9 #28     O3 #4       2.993    0.000    0.149   -0.149    0.000  3.368  0.034 
 H9 #28     C2 #9       3.231    0.036    0.175   -0.139    0.000  3.793  0.025 
 H9 #28     C3 #10      2.994    0.183    0.411   -0.228    0.000  3.793  0.025 
 H9 #28     C4 #11      2.576    1.190    1.785   -0.595    0.000  3.793  0.025 
 H9 #28     C5 #12      3.472   -0.013    0.074   -0.088    0.000  3.793  0.025 
 H9 #28     C9 #16      2.974    0.089    0.283   -0.194    0.000  3.599  0.028 
 H9 #28     C10 #17     2.916    0.133    0.354   -0.220    0.000  3.599  0.028 
 H9 #28     C12 #19     3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H9 #28     H5 #24      2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H10 #29    C4 #11      3.401   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H10 #29    C9 #16      3.280   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H10 #29    C10 #17     2.612    0.659    1.105   -0.446    0.000  3.599  0.028 
 H10 #29    C12 #19     2.840    0.210    0.471   -0.261    0.000  3.599  0.028 
 H10 #29    H5 #24      2.891   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H10 #29    H8 #27      2.329    0.177    0.386   -0.209    0.000  2.970  0.022 
 H11 #30    S1 #1       2.881    0.390    0.887   -0.497    0.000  3.643  0.054 
 H11 #30    O1 #2       3.102   -0.026    0.085   -0.111    0.000  3.325  0.035 
 H11 #30    O3 #4       2.417    0.922    1.511   -0.588    0.000  3.368  0.034 
 H11 #30    O4 #5       2.711    0.184    0.466   -0.282    0.000  3.368  0.034 
 H11 #30    C3 #10      3.933   -0.023    0.015   -0.039    0.000  3.793  0.025 
 H11 #30    C4 #11      2.864    0.350    0.653   -0.303    0.000  3.793  0.025 
 H11 #30    C5 #12      3.290    0.018    0.142   -0.124    0.000  3.793  0.025 
 H11 #30    C10 #17     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H11 #30    C12 #19     2.594    0.716    1.182   -0.467    0.000  3.599  0.028 
 H12 #31    S1 #1       3.032    0.147    0.505   -0.358    0.000  3.643  0.054 
 H12 #31    O1 #2       2.375    0.997    1.619   -0.621    0.000  3.325  0.035 
 H12 #31    O3 #4       3.563   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H12 #31    O4 #5       2.562    0.443    0.848   -0.405    0.000  3.368  0.034 
 H12 #31    C4 #11      2.864    0.349    0.652   -0.303    0.000  3.793  0.025 
 H12 #31    C5 #12      2.990    0.187    0.417   -0.230    0.000  3.793  0.025 
 H12 #31    C10 #17     3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H12 #31    C11 #18     2.637    0.588    1.008   -0.420    0.000  3.599  0.028 
 H12 #31    H10 #29     3.099   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H12 #31    H11 #30     2.268    0.263    0.511   -0.248    0.000  2.970  0.022 
 H13 #32    C4 #11      3.435   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H13 #32    C10 #17     2.586    0.742    1.219   -0.476    0.000  3.599  0.028 
 H13 #32    C11 #18     2.807    0.251    0.532   -0.281    0.000  3.599  0.028 
 H13 #32    H7 #26      2.735   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H13 #32    H8 #27      2.354    0.150    0.345   -0.195    0.000  2.970  0.022 
 H13 #32    H10 #29     2.715   -0.011    0.066   -0.077    0.000  2.970  0.022 
 H13 #32    H11 #30     2.990   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H14 #33    O1 #2       2.996   -0.010    0.129   -0.139    0.000  3.325  0.035 
 H14 #33    C3 #10      3.711   -0.024    0.032   -0.057    0.000  3.793  0.025 
 H14 #33    C4 #11      2.650    0.888    1.386   -0.498    0.000  3.793  0.025 
 H14 #33    C5 #12      3.052    0.132    0.333   -0.201    0.000  3.793  0.025 
 H14 #33    C10 #17     2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H14 #33    C11 #18     3.433   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H14 #33    H7 #26      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIRJID
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    C1 #4         1
 C2 #5         2    C3 #6         2    C4 #7         4    N1 #8        42
 H1 #9         5    H2 #10        5    H3 #11        5    H4 #12        5
 H5 #13        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    C1 #4       CR  
 C2 #5       C=C    C3 #6       C=C    C4 #7       CSP    N1 #8       NSP 
 H1 #9       HC     H2 #10      HC     H3 #11      HC     H4 #12      HC  
 H5 #13      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.212    O1 #2     -0.650    O2 #3     -0.650    C1 #4      0.105
 C2 #5     -0.167    C3 #6     -0.085    C4 #7      0.492    N1 #8     -0.557
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.150
 H5 #13     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    N1 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.19969
 
 Bond Stretching          0.04691
 Angle Bending            0.82521
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.03651
 Bond Torsion
     Rotatable Bonds      1.79289
     Ring Bonds           0.00000
     Total Torsion        1.79289
 Nonbonded
     vdW Repulsion        8.76147
     vdW Attraction      -6.02014
     Net vdW              2.74133
 Electrostatic          -18.64255
 
     RMS gradient =  4.09E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.449    1.450   -0.001     0.000    10.748
 S1 #1      O2 #3         18   32     0      1.449    1.450   -0.001     0.000    10.748
 S1 #1      C1 #4         18    1     0      1.774    1.772    0.002     0.001     3.258
 S1 #1      C2 #5         18    2     0      1.730    1.728    0.002     0.002     3.789
 C1 #4      H1 #9          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #4      H2 #10         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C1 #4      H3 #11         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C2 #5      C3 #6          2    2     0      1.340    1.333    0.007     0.033     9.505
 C2 #5      H4 #12         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C3 #6      C4 #7          2    4     1      1.418    1.415    0.003     0.003     5.657
 C3 #6      H5 #13         2    5     0      1.086    1.083    0.003     0.004     5.170
 C4 #7      N1 #8          4   42     0      1.159    1.160   -0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     0.0469


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.672    120.924     -0.252      0.002      1.569
 O1   S1 #1      C1    32   18    1    0     107.622    107.066      0.556      0.010      1.446
 O1   S1 #1      C2    32   18    2    0     108.311    108.979     -0.668      0.014      1.422
 O2   S1 #1      C1    32   18    1    0     107.622    107.066      0.556      0.010      1.446
 O2   S1 #1      C2    32   18    2    0     108.311    108.979     -0.668      0.014      1.422
 C1   S1 #1      C2     1   18    2    0     102.881    100.420      2.461      0.165      1.264
 S1   C1 #4      H1    18    1    5    0     108.066    106.855      1.211      0.021      0.663
 S1   C1 #4      H2    18    1    5    0     109.106    106.855      2.251      0.072      0.663
 S1   C1 #4      H3    18    1    5    0     109.106    106.855      2.251      0.073      0.663
 H1   C1 #4      H2     5    1    5    0     109.814    108.836      0.978      0.011      0.516
 H1   C1 #4      H3     5    1    5    0     109.815    108.836      0.979      0.011      0.516
 H2   C1 #4      H3     5    1    5    0     110.878    108.836      2.042      0.047      0.516
 S1   C2 #5      C3    18    2    2    0     117.454    114.561      2.893      0.188      1.044
 S1   C2 #5      H4    18    2    5    0     119.208    119.053      0.155      0.000      0.548
 C3   C2 #5      H4     2    2    5    0     123.337    121.004      2.333      0.063      0.535
 C2   C3 #6      C4     2    2    4    1     121.438    121.053      0.385      0.003      0.902
 C2   C3 #6      H5     2    2    5    0     121.491    121.004      0.487      0.003      0.535
 C4   C3 #6      H5     4    2    5    1     117.071    120.000     -2.929      0.105      0.545
 C3   C4 #7      N1     2    4   42    1     178.788    180.000     -1.212      0.015      0.474

     TOTAL ANGLE STRAIN ENERGY =     0.8252


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.672     -0.252     -0.001      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     120.672     -0.252     -0.001      0.000      0.404
 O1   S1 #1      C1    32   18    1    0     107.622      0.556     -0.001      0.000      0.390
 C1   S1 #1      O1     1   18   32    0     107.622      0.556      0.002      0.000     -0.091
 O1   S1 #1      C2    32   18    2    0     108.311     -0.668     -0.001      0.000      0.300
 C2   S1 #1      O1     2   18   32    0     108.311     -0.668      0.002     -0.001      0.300
 O2   S1 #1      C1    32   18    1    0     107.622      0.556     -0.001      0.000      0.390
 C1   S1 #1      O2     1   18   32    0     107.622      0.556      0.002      0.000     -0.091
 O2   S1 #1      C2    32   18    2    0     108.311     -0.668     -0.001      0.000      0.300
 C2   S1 #1      O2     2   18   32    0     108.311     -0.668      0.002     -0.001      0.300
 C1   S1 #1      C2     1   18    2    0     102.881      2.461      0.002      0.004      0.300
 C2   S1 #1      C1     2   18    1    0     102.881      2.461      0.002      0.004      0.300
 S1   C1 #4      H1    18    1    5    0     108.066      1.211      0.002      0.002      0.218
 H1   C1 #4      S1     5    1   18    0     108.066      1.211     -0.001      0.000      0.121
 S1   C1 #4      H2    18    1    5    0     109.106      2.251      0.002      0.003      0.218
 H2   C1 #4      S1     5    1   18    0     109.106      2.251     -0.001     -0.001      0.121
 S1   C1 #4      H3    18    1    5    0     109.106      2.251      0.002      0.003      0.218
 H3   C1 #4      S1     5    1   18    0     109.106      2.251     -0.001     -0.001      0.121
 H1   C1 #4      H2     5    1    5    0     109.814      0.978     -0.001      0.000      0.115
 H2   C1 #4      H1     5    1    5    0     109.814      0.978     -0.001      0.000      0.115
 H1   C1 #4      H3     5    1    5    0     109.815      0.979     -0.001      0.000      0.115
 H3   C1 #4      H1     5    1    5    0     109.815      0.979     -0.001      0.000      0.115
 H2   C1 #4      H3     5    1    5    0     110.878      2.042     -0.001     -0.001      0.115
 H3   C1 #4      H2     5    1    5    0     110.878      2.042     -0.001     -0.001      0.115
 S1   C2 #5      C3    18    2    2    0     117.454      2.893      0.002      0.009      0.500
 C3   C2 #5      S1     2    2   18    0     117.454      2.893      0.007      0.015      0.300
 S1   C2 #5      H4    18    2    5    0     119.208      0.155      0.002      0.000      0.350
 H4   C2 #5      S1     5    2   18    0     119.208      0.155     -0.002      0.000      0.050
 C3   C2 #5      H4     2    2    5    0     123.337      2.333      0.007      0.008      0.207
 H4   C2 #5      C3     5    2    2    0     123.337      2.333     -0.002     -0.002      0.157
 C2   C3 #6      C4     2    2    4    2     121.438      0.385      0.007      0.002      0.300
 C4   C3 #6      C2     4    2    2    2     121.438      0.385      0.003      0.001      0.300
 C2   C3 #6      H5     2    2    5    0     121.491      0.487      0.007      0.002      0.207
 H5   C3 #6      C2     5    2    2    0     121.491      0.487      0.003      0.001      0.157
 C4   C3 #6      H5     4    2    5    1     117.071     -2.929      0.003     -0.006      0.300
 H5   C3 #6      C4     5    2    4    1     117.071     -2.929      0.003     -0.002      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0365


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   C3   H4 #12        18  2  2  5         0.000       0.000      0.020
 S1   C2   H4   C3 #6         18  2  5  2         0.000       0.000      0.020
 C3   C2   H4   S1 #1          2  2  5 18         0.000       0.000      0.020
 C2   C3   C4   H5 #13         2  2  4  5         0.000       0.000      0.020
 C2   C3   H5   C4 #7          2  2  5  4         0.000       0.000      0.020
 C4   C3   H5   C2 #5          4  2  5  2         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #5      C3 #6      C4       18   2   2   4     0     180.000     0.000   0.000  12.000   0.000
 S1   C2 #5      C3 #6      H5       18   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 O1   S1 #1      C1 #4      H1       32  18   1   5     0      65.744     0.495   0.000   0.585   0.388
 O1   S1 #1      C1 #4      H2       32  18   1   5     0     -53.617     0.390   0.000   0.585   0.388
 O1   S1 #1      C1 #4      H3       32  18   1   5     0    -174.892     0.012   0.000   0.585   0.388
 O1   S1 #1      C2 #5      C3       32  18   2   2     0     -66.247     0.000   0.000   0.000   0.000
 O1   S1 #1      C2 #5      H4       32  18   2   5     0     113.754     0.000   0.000   0.000   0.000
 O2   S1 #1      C1 #4      H1       32  18   1   5     0     -65.746     0.495   0.000   0.585   0.388
 O2   S1 #1      C1 #4      H2       32  18   1   5     0     174.893     0.012   0.000   0.585   0.388
 O2   S1 #1      C1 #4      H3       32  18   1   5     0      53.618     0.390   0.000   0.585   0.388
 O2   S1 #1      C2 #5      C3       32  18   2   2     0      66.246     0.000   0.000   0.000   0.000
 O2   S1 #1      C2 #5      H4       32  18   2   5     0    -113.753     0.000   0.000   0.000   0.000
 C1   S1 #1      C2 #5      C3        1  18   2   2     0     180.000     0.000   0.000   0.000   0.000
 C1   S1 #1      C2 #5      H4        1  18   2   5     0       0.000     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #4      H1        2  18   1   5     0     180.000     0.000   0.000   0.000   0.100
 C2   S1 #1      C1 #4      H2        2  18   1   5     0      60.638     0.000   0.000   0.000   0.100
 C2   S1 #1      C1 #4      H3        2  18   1   5     0     -60.637     0.000   0.000   0.000   0.100
 C4   C3 #6      C2 #5      H4        4   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H4   C2 #5      C3 #6      H5        5   2   2   5     0     180.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.7929


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -14.108     2.741     8.761    -6.020   -18.643     1.793

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      O1 #2       3.138    0.439    1.017   -0.577    4.316  3.955  0.064 
 C3 #6      O2 #3       3.138    0.439    1.017   -0.577    4.316  3.955  0.064 
 C3 #6      C1 #4       4.006   -0.066    0.083   -0.149   -0.549  4.075  0.067 
 C4 #7      S1 #1       3.977   -0.131    0.185   -0.316   36.882  4.079  0.134 
 C4 #7      O1 #2       4.463   -0.044    0.012   -0.056  -23.538  3.930  0.065 
 C4 #7      O2 #3       4.463   -0.044    0.012   -0.056  -23.538  3.930  0.065 
 N1 #8      C2 #5       3.461    0.093    0.473   -0.380    6.599  4.055  0.068 
 H1 #9      O1 #2       2.885    0.042    0.231   -0.189    0.000  3.368  0.034 
 H1 #9      O2 #3       2.885    0.042    0.231   -0.189    0.000  3.368  0.034 
 H1 #9      C2 #5       3.697   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H2 #10     O1 #2       2.809    0.089    0.313   -0.224    0.000  3.368  0.034 
 H2 #10     O2 #3       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H2 #10     C2 #5       2.923    0.264    0.530   -0.266    0.000  3.793  0.025 
 H3 #11     O1 #2       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H3 #11     O2 #3       2.809    0.089    0.313   -0.224    0.000  3.368  0.034 
 H3 #11     C2 #5       2.922    0.264    0.530   -0.266    0.000  3.793  0.025 
 H4 #12     O1 #2       3.346   -0.034    0.037   -0.072   -7.151  3.368  0.034 
 H4 #12     O2 #3       3.346   -0.034    0.037   -0.072   -7.151  3.368  0.034 
 H4 #12     C1 #4       2.768    0.310    0.618   -0.308    1.395  3.599  0.028 
 H4 #12     C4 #7       2.691    0.698    1.136   -0.438    6.706  3.763  0.025 
 H4 #12     N1 #8       3.510   -0.030    0.036   -0.066   -7.795  3.563  0.030 
 H4 #12     H2 #10      2.717   -0.011    0.066   -0.077    0.000  2.970  0.022 
 H4 #12     H3 #11      2.717   -0.011    0.066   -0.077    0.000  2.970  0.022 
 H5 #13     S1 #1       2.773    0.692    1.327   -0.635   16.037  3.643  0.054 
 H5 #13     O1 #2       3.011   -0.004    0.139   -0.143  -10.576  3.368  0.034 
 H5 #13     O2 #3       3.011   -0.004    0.139   -0.143  -10.576  3.368  0.034 
 H5 #13     N1 #8       3.227   -0.011    0.102   -0.113   -6.350  3.563  0.030 
 H5 #13     H4 #12      3.099   -0.020    0.012   -0.033    1.779  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JISZAM

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    N1 #3        34    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13       1    C11 #14       1    C12 #15       1    H1 #16       21
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5    H16 #31       5    H17 #32       5
 H18 #33       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   O2 #2       OR     N1 #3       NR+    C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     CR     C11 #14     CR     C12 #15     CR     H1 #16      HOR 
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC     H16 #31     HC     H17 #32     HC  
 H18 #33     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.363    O2 #2     -0.680    N1 #3     -1.012    C1 #4     -0.143
 C2 #5      0.083    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9     -0.143    C7 #10     0.646    C8 #11     0.926    C9 #12     0.280
 C10 #13    0.000    C11 #14    0.503    C12 #15    0.503    H1 #16     0.400
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      1.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -32.18179
 
 Bond Stretching          4.48877
 Angle Bending           21.12679
 Out-of-Plane Bending     0.01407
 Stretch-Bend            -1.22528
 Bond Torsion
     Rotatable Bonds      0.24286
     Ring Bonds           2.40958
     Total Torsion        2.65245
 Nonbonded
     vdW Repulsion       74.28619
     vdW Attraction     -39.72369
     Net vdW             34.56250
 Electrostatic          -93.80109
 
     RMS gradient =  4.88E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #5          6   37     0      1.363    1.376   -0.013     0.069     5.614
 O1 #1      C9 #12         6    1     0      1.427    1.418    0.009     0.030     5.047
 O2 #2      C8 #11         6    1     0      1.410    1.418   -0.008     0.023     5.047
 O2 #2      H1 #16         6   21     0      0.977    0.972    0.005     0.013     7.794
 N1 #3      C7 #10        34    1     0      1.558    1.480    0.078     1.433     3.844
 N1 #3      C8 #11        34    1     0      1.542    1.480    0.062     0.931     3.844
 N1 #3      C11 #14       34    1     0      1.510    1.480    0.030     0.232     3.844
 N1 #3      C12 #15       34    1     0      1.518    1.480    0.038     0.377     3.844
 C1 #4      C2 #5         37   37     0      1.387    1.374    0.013     0.065     5.573
 C1 #4      C6 #9         37   37     0      1.400    1.374    0.026     0.257     5.573
 C1 #4      C8 #11        37    1     0      1.498    1.486    0.012     0.048     4.957
 C2 #5      C3 #6         37   37     0      1.395    1.374    0.021     0.165     5.573
 C3 #6      C4 #7         37   37     0      1.407    1.374    0.033     0.415     5.573
 C3 #6      H2 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #7      C5 #8         37   37     0      1.397    1.374    0.023     0.196     5.573
 C4 #7      H3 #18        37    5     0      1.090    1.084    0.006     0.013     5.306
 C5 #8      C6 #9         37   37     0      1.384    1.374    0.010     0.038     5.573
 C5 #8      H4 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #9      C7 #10        37    1     0      1.501    1.486    0.015     0.083     4.957
 C7 #10     C10 #13        1    1     0      1.523    1.508    0.015     0.071     4.258
 C7 #10     H5 #20         1    5     0      1.098    1.093    0.005     0.010     4.766
 C8 #11     H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H7 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #12     H8 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #12     H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H10 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H11 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #13    H12 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #14    H13 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #14    H14 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #14    H15 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H16 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #15    H17 #32        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H18 #33        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.4888


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C9    37    6    1    0     116.561    102.846     13.715      4.009      1.075
 C8   O2 #2      H1     1    6   21    0     105.986    106.503     -0.517      0.005      0.793
 C7   N1 #3      C8     1   34    1    0     102.557    112.251     -9.694      1.896      0.862
 C7   N1 #3      C11    1   34    1    0     111.585    112.251     -0.666      0.008      0.862
 C7   N1 #3      C12    1   34    1    0     113.571    112.251      1.320      0.033      0.862
 C8   N1 #3      C11    1   34    1    0     111.016    112.251     -1.235      0.029      0.862
 C8   N1 #3      C12    1   34    1    0     108.240    112.251     -4.011      0.313      0.862
 C11  N1 #3      C12    1   34    1    0     109.646    112.251     -2.605      0.131      0.862
 C2   C1 #4      C6    37   37   37    0     121.983    119.977      2.006      0.058      0.669
 C2   C1 #4      C8    37   37    1    0     127.662    120.419      7.243      0.877      0.803
 C6   C1 #4      C8    37   37    1    0     110.350    120.419    -10.069      1.910      0.803
 O1   C2 #5      C1     6   37   37    0     115.493    116.495     -1.002      0.021      0.968
 O1   C2 #5      C3     6   37   37    0     126.860    116.495     10.365      2.115      0.968
 C1   C2 #5      C3    37   37   37    0     117.645    119.977     -2.332      0.081      0.669
 C2   C3 #6      C4    37   37   37    0     120.581    119.977      0.604      0.005      0.669
 C2   C3 #6      H2    37   37    5    0     121.844    120.571      1.273      0.020      0.563
 C4   C3 #6      H2    37   37    5    0     117.574    120.571     -2.997      0.113      0.563
 C3   C4 #7      C5    37   37   37    0     121.095    119.977      1.118      0.018      0.669
 C3   C4 #7      H3    37   37    5    0     119.247    120.571     -1.324      0.022      0.563
 C5   C4 #7      H3    37   37    5    0     119.654    120.571     -0.917      0.010      0.563
 C4   C5 #8      C6    37   37   37    0     118.132    119.977     -1.845      0.051      0.669
 C4   C5 #8      H4    37   37    5    0     119.779    120.571     -0.792      0.008      0.563
 C6   C5 #8      H4    37   37    5    0     122.087    120.571      1.516      0.028      0.563
 C1   C6 #9      C5    37   37   37    0     120.557    119.977      0.580      0.005      0.669
 C1   C6 #9      C7    37   37    1    0     109.326    120.419    -11.093      2.334      0.803
 C5   C6 #9      C7    37   37    1    0     130.072    120.419      9.653      1.530      0.803
 N1   C7 #10     C6    34    1   37    0     104.945    111.275     -6.330      0.986      1.075
 N1   C7 #10     C10   34    1    1    0     113.005    106.493      6.512      1.046      1.179
 N1   C7 #10     H5    34    1    5    0     106.263    106.224      0.039      0.000      0.872
 C6   C7 #10     C10   37    1    1    0     115.484    108.617      6.867      0.744      0.756
 C6   C7 #10     H5    37    1    5    0     107.461    109.491     -2.030      0.057      0.627
 C10  C7 #10     H5     1    1    5    0     109.147    110.549     -1.402      0.028      0.636
 O2   C8 #11     N1     6    1   34    0     112.772    114.975     -2.203      0.136      1.257
 O2   C8 #11     C1     6    1   37    0     109.353    107.978      1.375      0.036      0.878
 O2   C8 #11     H6     6    1    5    0     109.113    108.577      0.536      0.005      0.781
 N1   C8 #11     C1    34    1   37    0     105.211    111.275     -6.064      0.903      1.075
 N1   C8 #11     H6    34    1    5    0     108.264    106.224      2.040      0.078      0.872
 C1   C8 #11     H6    37    1    5    0     112.129    109.491      2.638      0.094      0.627
 O1   C9 #12     H7     6    1    5    0     107.691    108.577     -0.886      0.014      0.781
 O1   C9 #12     H8     6    1    5    0     111.036    108.577      2.459      0.102      0.781
 O1   C9 #12     H9     6    1    5    0     111.002    108.577      2.425      0.099      0.781
 H7   C9 #12     H8     5    1    5    0     107.825    108.836     -1.011      0.012      0.516
 H7   C9 #12     H9     5    1    5    0     107.821    108.836     -1.015      0.012      0.516
 H8   C9 #12     H9     5    1    5    0     111.288    108.836      2.452      0.067      0.516
 C7   C10 #13    H10    1    1    5    0     111.358    110.549      0.809      0.009      0.636
 C7   C10 #13    H11    1    1    5    0     110.282    110.549     -0.267      0.001      0.636
 C7   C10 #13    H12    1    1    5    0     112.365    110.549      1.816      0.045      0.636
 H10  C10 #13    H11    5    1    5    0     107.195    108.836     -1.641      0.031      0.516
 H10  C10 #13    H12    5    1    5    0     108.734    108.836     -0.102      0.000      0.516
 H11  C10 #13    H12    5    1    5    0     106.666    108.836     -2.170      0.054      0.516
 N1   C11 #14    H13   34    1    5    0     109.701    106.224      3.477      0.226      0.872
 N1   C11 #14    H14   34    1    5    0     108.263    106.224      2.039      0.078      0.872
 N1   C11 #14    H15   34    1    5    0     108.551    106.224      2.327      0.102      0.872
 H13  C11 #14    H14    5    1    5    0     109.506    108.836      0.670      0.005      0.516
 H13  C11 #14    H15    5    1    5    0     110.621    108.836      1.785      0.036      0.516
 H14  C11 #14    H15    5    1    5    0     110.156    108.836      1.320      0.020      0.516
 N1   C12 #15    H16   34    1    5    0     109.317    106.224      3.093      0.179      0.872
 N1   C12 #15    H17   34    1    5    0     108.448    106.224      2.224      0.093      0.872
 N1   C12 #15    H18   34    1    5    0     108.937    106.224      2.713      0.138      0.872
 H16  C12 #15    H17    5    1    5    0     110.222    108.836      1.386      0.022      0.516
 H16  C12 #15    H18    5    1    5    0     110.747    108.836      1.911      0.041      0.516
 H17  C12 #15    H18    5    1    5    0     109.124    108.836      0.288      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    21.1268


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C9    37    6    1    0     116.561     13.715     -0.013     -0.167      0.375
 C9   O1 #1      C2     1    6   37    0     116.561     13.715      0.009      0.052      0.163
 C8   O2 #2      H1     1    6   21    0     105.986     -0.517     -0.008      0.003      0.256
 H1   O2 #2      C8    21    6    1    0     105.986     -0.517      0.005     -0.001      0.143
 C7   N1 #3      C8     1   34    1    0     102.557     -9.694      0.078     -0.382      0.202
 C8   N1 #3      C7     1   34    1    0     102.557     -9.694      0.062     -0.303      0.202
 C7   N1 #3      C11    1   34    1    0     111.585     -0.666      0.078     -0.026      0.202
 C11  N1 #3      C7     1   34    1    0     111.585     -0.666      0.030     -0.010      0.202
 C7   N1 #3      C12    1   34    1    0     113.571      1.320      0.078      0.052      0.202
 C12  N1 #3      C7     1   34    1    0     113.571      1.320      0.038      0.026      0.202
 C8   N1 #3      C11    1   34    1    0     111.016     -1.235      0.062     -0.039      0.202
 C11  N1 #3      C8     1   34    1    0     111.016     -1.235      0.030     -0.019      0.202
 C8   N1 #3      C12    1   34    1    0     108.240     -4.011      0.062     -0.125      0.202
 C12  N1 #3      C8     1   34    1    0     108.240     -4.011      0.038     -0.078      0.202
 C11  N1 #3      C12    1   34    1    0     109.646     -2.605      0.030     -0.039      0.202
 C12  N1 #3      C11    1   34    1    0     109.646     -2.605      0.038     -0.051      0.202
 C2   C1 #4      C6    37   37   37    0     121.983      2.006      0.013     -0.027     -0.411
 C6   C1 #4      C2    37   37   37    0     121.983      2.006      0.026     -0.054     -0.411
 C2   C1 #4      C8    37   37    1    0     127.662      7.243      0.013      0.073      0.311
 C8   C1 #4      C2     1   37   37    0     127.662      7.243      0.012      0.104      0.485
 C6   C1 #4      C8    37   37    1    0     110.350    -10.069      0.026     -0.205      0.311
 C8   C1 #4      C6     1   37   37    0     110.350    -10.069      0.012     -0.144      0.485
 O1   C2 #5      C1     6   37   37    0     115.493     -1.002     -0.013      0.027      0.830
 C1   C2 #5      O1    37   37    6    0     115.493     -1.002      0.013     -0.011      0.339
 O1   C2 #5      C3     6   37   37    0     126.860     10.365     -0.013     -0.279      0.830
 C3   C2 #5      O1    37   37    6    0     126.860     10.365      0.021      0.183      0.339
 C1   C2 #5      C3    37   37   37    0     117.645     -2.332      0.013      0.031     -0.411
 C3   C2 #5      C1    37   37   37    0     117.645     -2.332      0.021      0.050     -0.411
 C2   C3 #6      C4    37   37   37    0     120.581      0.604      0.021     -0.013     -0.411
 C4   C3 #6      C2    37   37   37    0     120.581      0.604      0.033     -0.021     -0.411
 C2   C3 #6      H2    37   37    5    0     121.844      1.273      0.021      0.017      0.250
 H2   C3 #6      C2     5   37   37    0     121.844      1.273      0.003      0.003      0.279
 C4   C3 #6      H2    37   37    5    0     117.574     -2.997      0.033     -0.063      0.250
 H2   C3 #6      C4     5   37   37    0     117.574     -2.997      0.003     -0.006      0.279
 C3   C4 #7      C5    37   37   37    0     121.095      1.118      0.033     -0.038     -0.411
 C5   C4 #7      C3    37   37   37    0     121.095      1.118      0.023     -0.026     -0.411
 C3   C4 #7      H3    37   37    5    0     119.247     -1.324      0.033     -0.028      0.250
 H3   C4 #7      C3     5   37   37    0     119.247     -1.324      0.006     -0.005      0.279
 C5   C4 #7      H3    37   37    5    0     119.654     -0.917      0.023     -0.013      0.250
 H3   C4 #7      C5     5   37   37    0     119.654     -0.917      0.006     -0.004      0.279
 C4   C5 #8      C6    37   37   37    0     118.132     -1.845      0.023      0.043     -0.411
 C6   C5 #8      C4    37   37   37    0     118.132     -1.845      0.010      0.019     -0.411
 C4   C5 #8      H4    37   37    5    0     119.779     -0.792      0.023     -0.011      0.250
 H4   C5 #8      C4     5   37   37    0     119.779     -0.792      0.003     -0.002      0.279
 C6   C5 #8      H4    37   37    5    0     122.087      1.516      0.010      0.009      0.250
 H4   C5 #8      C6     5   37   37    0     122.087      1.516      0.003      0.003      0.279
 C1   C6 #9      C5    37   37   37    0     120.557      0.580      0.026     -0.016     -0.411
 C5   C6 #9      C1    37   37   37    0     120.557      0.580      0.010     -0.006     -0.411
 C1   C6 #9      C7    37   37    1    0     109.326    -11.093      0.026     -0.225      0.311
 C7   C6 #9      C1     1   37   37    0     109.326    -11.093      0.015     -0.209      0.485
 C5   C6 #9      C7    37   37    1    0     130.072      9.653      0.010      0.074      0.311
 C7   C6 #9      C5     1   37   37    0     130.072      9.653      0.015      0.182      0.485
 N1   C7 #10     C6    34    1   37    0     104.945     -6.330      0.078     -0.371      0.300
 C6   C7 #10     N1    37    1   34    0     104.945     -6.330      0.015     -0.074      0.300
 N1   C7 #10     C10   34    1    1    0     113.005      6.512      0.078      0.554      0.436
 C10  C7 #10     N1     1    1   34    0     113.005      6.512      0.015      0.060      0.236
 N1   C7 #10     H5    34    1    5    0     106.263      0.039      0.078      0.003      0.342
 H5   C7 #10     N1     5    1   34    0     106.263      0.039      0.005      0.000     -0.003
 C6   C7 #10     C10   37    1    1    0     115.484      6.867      0.015      0.069      0.260
 C10  C7 #10     C6     1    1   37    0     115.484      6.867      0.015      0.041      0.152
 C6   C7 #10     H5    37    1    5    0     107.461     -2.030      0.015     -0.023      0.287
 H5   C7 #10     C6     5    1   37    0     107.461     -2.030      0.005     -0.002      0.074
 C10  C7 #10     H5     1    1    5    0     109.147     -1.402      0.015     -0.012      0.227
 H5   C7 #10     C10    5    1    1    0     109.147     -1.402      0.005     -0.001      0.070
 O2   C8 #11     N1     6    1   34    0     112.772     -2.203     -0.008      0.013      0.300
 N1   C8 #11     O2    34    1    6    0     112.772     -2.203      0.062     -0.102      0.300
 O2   C8 #11     C1     6    1   37    0     109.353      1.375     -0.008     -0.008      0.310
 C1   C8 #11     O2    37    1    6    0     109.353      1.375      0.012      0.007      0.160
 O2   C8 #11     H6     6    1    5    0     109.113      0.536     -0.008     -0.005      0.436
 H6   C8 #11     O2     5    1    6    0     109.113      0.536      0.003      0.000      0.013
 N1   C8 #11     C1    34    1   37    0     105.211     -6.064      0.062     -0.282      0.300
 C1   C8 #11     N1    37    1   34    0     105.211     -6.064      0.012     -0.054      0.300
 N1   C8 #11     H6    34    1    5    0     108.264      2.040      0.062      0.108      0.342
 H6   C8 #11     N1     5    1   34    0     108.264      2.040      0.003      0.000     -0.003
 C1   C8 #11     H6    37    1    5    0     112.129      2.638      0.012      0.022      0.287
 H6   C8 #11     C1     5    1   37    0     112.129      2.638      0.003      0.001      0.074
 O1   C9 #12     H7     6    1    5    0     107.691     -0.886      0.009     -0.009      0.436
 H7   C9 #12     O1     5    1    6    0     107.691     -0.886      0.001      0.000      0.013
 O1   C9 #12     H8     6    1    5    0     111.036      2.459      0.009      0.025      0.436
 H8   C9 #12     O1     5    1    6    0     111.036      2.459      0.002      0.000      0.013
 O1   C9 #12     H9     6    1    5    0     111.002      2.425      0.009      0.025      0.436
 H9   C9 #12     O1     5    1    6    0     111.002      2.425      0.002      0.000      0.013
 H7   C9 #12     H8     5    1    5    0     107.825     -1.011      0.001      0.000      0.115
 H8   C9 #12     H7     5    1    5    0     107.825     -1.011      0.002     -0.001      0.115
 H7   C9 #12     H9     5    1    5    0     107.821     -1.015      0.001      0.000      0.115
 H9   C9 #12     H7     5    1    5    0     107.821     -1.015      0.002     -0.001      0.115
 H8   C9 #12     H9     5    1    5    0     111.288      2.452      0.002      0.001      0.115
 H9   C9 #12     H8     5    1    5    0     111.288      2.452      0.002      0.001      0.115
 C7   C10 #13    H10    1    1    5    0     111.358      0.809      0.015      0.007      0.227
 H10  C10 #13    C7     5    1    1    0     111.358      0.809      0.002      0.000      0.070
 C7   C10 #13    H11    1    1    5    0     110.282     -0.267      0.015     -0.002      0.227
 H11  C10 #13    C7     5    1    1    0     110.282     -0.267      0.003      0.000      0.070
 C7   C10 #13    H12    1    1    5    0     112.365      1.816      0.015      0.016      0.227
 H12  C10 #13    C7     5    1    1    0     112.365      1.816      0.002      0.001      0.070
 H10  C10 #13    H11    5    1    5    0     107.195     -1.641      0.002     -0.001      0.115
 H11  C10 #13    H10    5    1    5    0     107.195     -1.641      0.003     -0.001      0.115
 H10  C10 #13    H12    5    1    5    0     108.734     -0.102      0.002      0.000      0.115
 H12  C10 #13    H10    5    1    5    0     108.734     -0.102      0.002      0.000      0.115
 H11  C10 #13    H12    5    1    5    0     106.666     -2.170      0.003     -0.002      0.115
 H12  C10 #13    H11    5    1    5    0     106.666     -2.170      0.002     -0.001      0.115
 N1   C11 #14    H13   34    1    5    0     109.701      3.477      0.030      0.089      0.342
 H13  C11 #14    N1     5    1   34    0     109.701      3.477      0.001      0.000     -0.003
 N1   C11 #14    H14   34    1    5    0     108.263      2.039      0.030      0.052      0.342
 H14  C11 #14    N1     5    1   34    0     108.263      2.039      0.001      0.000     -0.003
 N1   C11 #14    H15   34    1    5    0     108.551      2.327      0.030      0.060      0.342
 H15  C11 #14    N1     5    1   34    0     108.551      2.327      0.001      0.000     -0.003
 H13  C11 #14    H14    5    1    5    0     109.506      0.670      0.001      0.000      0.115
 H14  C11 #14    H13    5    1    5    0     109.506      0.670      0.001      0.000      0.115
 H13  C11 #14    H15    5    1    5    0     110.621      1.785      0.001      0.000      0.115
 H15  C11 #14    H13    5    1    5    0     110.621      1.785      0.001      0.001      0.115
 H14  C11 #14    H15    5    1    5    0     110.156      1.320      0.001      0.000      0.115
 H15  C11 #14    H14    5    1    5    0     110.156      1.320      0.001      0.000      0.115
 N1   C12 #15    H16   34    1    5    0     109.317      3.093      0.038      0.102      0.342
 H16  C12 #15    N1     5    1   34    0     109.317      3.093      0.001      0.000     -0.003
 N1   C12 #15    H17   34    1    5    0     108.448      2.224      0.038      0.073      0.342
 H17  C12 #15    N1     5    1   34    0     108.448      2.224      0.002      0.000     -0.003
 N1   C12 #15    H18   34    1    5    0     108.937      2.713      0.038      0.089      0.342
 H18  C12 #15    N1     5    1   34    0     108.937      2.713      0.001      0.000     -0.003
 H16  C12 #15    H17    5    1    5    0     110.222      1.386      0.001      0.000      0.115
 H17  C12 #15    H16    5    1    5    0     110.222      1.386      0.002      0.001      0.115
 H16  C12 #15    H18    5    1    5    0     110.747      1.911      0.001      0.000      0.115
 H18  C12 #15    H16    5    1    5    0     110.747      1.911      0.001      0.000      0.115
 H17  C12 #15    H18    5    1    5    0     109.124      0.288      0.002      0.000      0.115
 H18  C12 #15    H17    5    1    5    0     109.124      0.288      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.2253


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C8 #11        37 37 37  1         0.661       0.000      0.040
 C2   C1   C8   C6 #9         37 37  1 37        -0.708       0.000      0.040
 C6   C1   C8   C2 #5         37 37  1 37         0.598       0.000      0.040
 O1   C2   C1   C3 #6          6 37 37 37        -0.461       0.000      0.048
 O1   C2   C3   C1 #4          6 37 37 37         0.520       0.000      0.048
 C1   C2   C3   O1 #1         37 37 37  6        -0.470       0.000      0.048
 C2   C3   C4   H2 #17        37 37 37  5        -0.438       0.000      0.015
 C2   C3   H2   C4 #7         37 37  5 37         0.444       0.000      0.015
 C4   C3   H2   C2 #5         37 37  5 37        -0.426       0.000      0.015
 C3   C4   C5   H3 #18        37 37 37  5        -0.562       0.000      0.015
 C3   C4   H3   C5 #8         37 37  5 37         0.552       0.000      0.015
 C5   C4   H3   C3 #6         37 37  5 37        -0.554       0.000      0.015
 C4   C5   C6   H4 #19        37 37 37  5        -0.417       0.000      0.015
 C4   C5   H4   C6 #9         37 37  5 37         0.424       0.000      0.015
 C6   C5   H4   C4 #7         37 37  5 37        -0.434       0.000      0.015
 C1   C6   C5   C7 #10        37 37 37  1         2.059       0.004      0.040
 C1   C6   C7   C5 #8         37 37  1 37        -1.879       0.003      0.040
 C5   C6   C7   C1 #4         37 37  1 37         2.317       0.005      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0141


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #5      C1 #4      C6        6  37  37  37     0     178.824     0.003   0.000   7.000   0.000
 O1   C2 #5      C1 #4      C8        6  37  37   1     0      -0.342     0.000   0.000   7.000   0.000
 O1   C2 #5      C3 #6      C4        6  37  37  37     0    -178.859     0.003   0.000   7.000   0.000
 O1   C2 #5      C3 #6      H2        6  37  37   5     0       0.625     0.001   0.000   7.000   0.000
 O2   C8 #11     N1 #3      C7        6   1  34   1     0      93.492     0.148   0.000   0.000   0.250
 O2   C8 #11     N1 #3      C11       6   1  34   1     0     -25.805     0.152   0.000   0.000   0.250
 O2   C8 #11     N1 #3      C12       6   1  34   1     0    -146.192     0.150   0.000   0.000   0.250
 O2   C8 #11     C1 #4      C2        6   1  37  37     0      73.721     0.019   0.000   0.000   0.150
 O2   C8 #11     C1 #4      C6        6   1  37  37     0    -105.524     0.129   0.000   0.000   0.150
 N1   C7 #10     C6 #9      C1       34   1  37  37     5     -18.136     0.000   0.000   0.000   0.000
 N1   C7 #10     C6 #9      C5       34   1  37  37     0     164.319     0.032   0.000   0.000   0.200
 N1   C7 #10     C10 #13    H10      34   1   1   5     0      53.945     0.210   0.692  -0.530   0.278
 N1   C7 #10     C10 #13    H11      34   1   1   5     0     172.821     0.004   0.692  -0.530   0.278
 N1   C7 #10     C10 #13    H12      34   1   1   5     0     -68.318     0.029   0.692  -0.530   0.278
 N1   C8 #11     O2 #2      H1       34   1   6  21     0    -166.505     0.024   0.000   0.000   0.200
 N1   C8 #11     C1 #4      C2       34   1  37  37     0    -164.904     0.030   0.000   0.000   0.200
 N1   C8 #11     C1 #4      C6       34   1  37  37     5      15.851     0.000   0.000   0.000   0.000
 C1   C2 #5      O1 #1      C9       37  37   6   1     0     179.560     0.000   0.000   4.382   0.000
 C1   C2 #5      C3 #6      C4       37  37  37  37     0       0.553     0.001   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H2       37  37  37   5     0    -179.963     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      C4       37  37  37  37     0       0.581     0.001   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H4       37  37  37   5     0    -178.927     0.002   0.000   7.000   0.000
 C1   C6 #9      C7 #10     C10      37  37   1   1     0    -143.258     0.161   0.000   0.449   0.000
 C1   C6 #9      C7 #10     H5       37  37   1   5     0      94.682    -0.174   0.000  -0.420   0.391
 C1   C8 #11     O2 #2      H1       37   1   6  21     0     -49.823     1.321   0.712   1.320  -0.507
 C1   C8 #11     N1 #3      C7       37   1  34   1     5     -25.624     0.121   0.000   0.000   0.198
 C1   C8 #11     N1 #3      C11      37   1  34   1     0    -144.921     0.158   0.000   0.000   0.250
 C1   C8 #11     N1 #3      C12      37   1  34   1     0      94.692     0.155   0.000   0.000   0.250
 C2   O1 #1      C9 #12     H7       37   6   1   5     0    -179.565     0.000   0.000   0.000   0.106
 C2   O1 #1      C9 #12     H8       37   6   1   5     0     -61.730     0.000   0.000   0.000   0.106
 C2   O1 #1      C9 #12     H9       37   6   1   5     0      62.625     0.000   0.000   0.000   0.106
 C2   C1 #4      C6 #9      C5       37  37  37  37     0       0.087     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      C7       37  37  37   1     0    -177.731     0.011   0.000   7.000   0.000
 C2   C1 #4      C8 #11     H6       37  37   1   5     0     -47.441    -0.187   0.000  -0.420   0.391
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       0.108     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H3       37  37  37   5     0     179.464     0.001   0.000   7.000   0.000
 C3   C2 #5      O1 #1      C9       37  37   6   1     0      -1.017     0.001   0.000   4.382   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  37     0      -0.656     0.001   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C8       37  37  37   1     0    -179.821     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0      -0.678     0.001   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H4       37  37  37   5     0     178.842     0.003   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37   1     0     177.890     0.009   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H2       37  37  37   5     0    -179.398     0.001   0.000   7.000   0.000
 C5   C6 #9      C1 #4      C8       37  37  37   1     0     179.383     0.001   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C10      37  37   1   1     0      39.197     0.179   0.000   0.449   0.000
 C5   C6 #9      C7 #10     H5       37  37   1   5     0     -82.863    -0.289   0.000  -0.420   0.391
 C6   C1 #4      C8 #11     H6       37  37   1   5     0     133.314     0.123   0.000  -0.420   0.391
 C6   C5 #8      C4 #7      H3       37  37  37   5     0     179.969     0.000   0.000   7.000   0.000
 C6   C7 #10     N1 #3      C8       37   1  34   1     5      26.542     0.117   0.000   0.000   0.198
 C6   C7 #10     N1 #3      C11      37   1  34   1     0     145.440     0.155   0.000   0.000   0.250
 C6   C7 #10     N1 #3      C12      37   1  34   1     0     -90.012     0.125   0.000   0.000   0.250
 C6   C7 #10     C10 #13    H10      37   1   1   5     0     174.791     0.007   0.000   0.000   0.389
 C6   C7 #10     C10 #13    H11      37   1   1   5     0     -66.333     0.011   0.000   0.000   0.389
 C6   C7 #10     C10 #13    H12      37   1   1   5     0      52.528     0.015   0.000   0.000   0.389
 C7   N1 #3      C8 #11     H6        1  34   1   5     0    -145.679     0.151   0.000   0.000   0.247
 C7   N1 #3      C11 #14    H13       1  34   1   5     0     -51.218     0.013   0.000   0.000   0.247
 C7   N1 #3      C11 #14    H14       1  34   1   5     0      68.231     0.011   0.000   0.000   0.247
 C7   N1 #3      C11 #14    H15       1  34   1   5     0    -172.199     0.010   0.000   0.000   0.247
 C7   N1 #3      C12 #15    H16       1  34   1   5     0      53.141     0.008   0.000   0.000   0.247
 C7   N1 #3      C12 #15    H17       1  34   1   5     0     173.344     0.007   0.000   0.000   0.247
 C7   N1 #3      C12 #15    H18       1  34   1   5     0     -67.998     0.011   0.000   0.000   0.247
 C7   C6 #9      C1 #4      C8        1  37  37   1     5       1.565     0.004   0.000   6.000   0.000
 C7   C6 #9      C5 #8      H4        1  37  37   5     0      -1.618     0.006   0.000   7.000   0.000
 C8   N1 #3      C7 #10     C10       1  34   1   1     0     153.206     0.104   0.000   0.000   0.250
 C8   N1 #3      C7 #10     H5        1  34   1   5     0     -87.122     0.105   0.000   0.000   0.247
 C8   N1 #3      C11 #14    H13       1  34   1   5     0      62.515     0.001   0.000   0.000   0.247
 C8   N1 #3      C11 #14    H14       1  34   1   5     0    -178.036     0.001   0.000   0.000   0.247
 C8   N1 #3      C11 #14    H15       1  34   1   5     0     -58.466     0.000   0.000   0.000   0.247
 C8   N1 #3      C12 #15    H16       1  34   1   5     0     -60.034     0.000   0.000   0.000   0.247
 C8   N1 #3      C12 #15    H17       1  34   1   5     0      60.169     0.000   0.000   0.000   0.247
 C8   N1 #3      C12 #15    H18       1  34   1   5     0     178.827     0.000   0.000   0.000   0.247
 C10  C7 #10     N1 #3      C11       1   1  34   1     0     -87.896     0.111   0.000   0.000   0.250
 C10  C7 #10     N1 #3      C12       1   1  34   1     0      36.652     0.082   0.000   0.000   0.250
 C11  N1 #3      C7 #10     H5        1  34   1   5     0      31.776     0.112   0.000   0.000   0.247
 C11  N1 #3      C8 #11     H6        1  34   1   5     0      95.025     0.156   0.000   0.000   0.247
 C11  N1 #3      C12 #15    H16       1  34   1   5     0     178.729     0.000   0.000   0.000   0.247
 C11  N1 #3      C12 #15    H17       1  34   1   5     0     -61.069     0.000   0.000   0.000   0.247
 C11  N1 #3      C12 #15    H18       1  34   1   5     0      57.589     0.001   0.000   0.000   0.247
 C12  N1 #3      C7 #10     H5        1  34   1   5     0     156.324     0.083   0.000   0.000   0.247
 C12  N1 #3      C8 #11     H6        1  34   1   5     0     -25.362     0.153   0.000   0.000   0.247
 C12  N1 #3      C11 #14    H13       1  34   1   5     0    -177.935     0.001   0.000   0.000   0.247
 C12  N1 #3      C11 #14    H14       1  34   1   5     0     -58.487     0.000   0.000   0.000   0.247
 C12  N1 #3      C11 #14    H15       1  34   1   5     0      61.084     0.000   0.000   0.000   0.247
 H1   O2 #2      C8 #11     H6       21   6   1   5     0      73.151     0.171   0.596  -0.276   0.346
 H2   C3 #6      C4 #7      H3        5  37  37   5     0      -0.042     0.000   0.000   7.000   0.000
 H3   C4 #7      C5 #8      H4        5  37  37   5     0      -0.511     0.001   0.000   7.000   0.000
 H5   C7 #10     C10 #13    H10       5   1   1   5     0     -64.055    -0.913   0.284  -1.386   0.314
 H5   C7 #10     C10 #13    H11       5   1   1   5     0      54.821    -0.696   0.284  -1.386   0.314
 H5   C7 #10     C10 #13    H12       5   1   1   5     0     173.682    -0.007   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.6524


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -58.996    34.563    74.286   -39.724   -93.801     0.243

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.195   -0.016    0.292   -0.308   25.227  3.558  0.076 
 N1 #3      O1 #1       4.333   -0.044    0.010   -0.054   27.794  3.742  0.071 
 C2 #5      O2 #2       3.173    0.326    0.834   -0.508   -4.335  3.936  0.063 
 C2 #5      N1 #3       3.759   -0.047    0.176   -0.223   -5.459  4.055  0.068 
 C3 #6      O2 #2       4.402   -0.046    0.015   -0.060    7.609  3.936  0.063 
 C4 #7      O1 #1       3.725   -0.054    0.126   -0.180    3.588  3.936  0.063 
 C4 #7      C1 #4       2.754    4.554    6.585   -2.032    1.912  4.193  0.068 
 C5 #8      O1 #1       4.196   -0.055    0.027   -0.082    4.253  3.936  0.063 
 C5 #8      O2 #2       4.452   -0.043    0.013   -0.056    7.524  3.936  0.063 
 C5 #8      N1 #3       3.776   -0.050    0.166   -0.216    9.880  4.055  0.068 
 C5 #8      C2 #5       2.838    3.402    5.082   -1.680   -1.067  4.193  0.068 
 C6 #9      O1 #1       3.636   -0.041    0.170   -0.210    3.515  3.936  0.063 
 C6 #9      O2 #2       3.231    0.229    0.681   -0.452    7.407  3.936  0.063 
 C6 #9      C3 #6       2.776    4.226    6.159   -1.933    1.897  4.193  0.068 
 C7 #10     O2 #2       3.183    0.130    0.539   -0.409  -33.870  3.771  0.068 
 C7 #10     C2 #5       3.694   -0.026    0.227   -0.252    3.548  4.075  0.067 
 C7 #10     C3 #6       4.257   -0.062    0.038   -0.100   -7.477  4.075  0.067 
 C7 #10     C4 #7       3.836   -0.055    0.142   -0.197   -6.214  4.075  0.067 
 C8 #11     O1 #1       2.889    0.791    1.554   -0.763  -28.461  3.771  0.068 
 C8 #11     C3 #6       3.816   -0.052    0.152   -0.204   -8.954  4.075  0.067 
 C8 #11     C4 #7       4.238   -0.063    0.040   -0.103  -10.762  4.075  0.067 
 C8 #11     C5 #8       3.691   -0.025    0.229   -0.253   -9.251  4.075  0.067 
 C9 #12     C1 #4       3.625   -0.001    0.284   -0.285   -2.723  4.075  0.067 
 C9 #12     C3 #6       2.843    2.443    3.804   -1.361   -3.616  4.075  0.067 
 C9 #12     C4 #7       4.248   -0.062    0.039   -0.101   -3.245  4.075  0.067 
 C9 #12     C8 #11      4.316   -0.054    0.021   -0.074   19.730  3.938  0.068 
 C10 #13    C1 #4       3.663   -0.015    0.252   -0.267    0.000  4.075  0.067 
 C10 #13    C4 #7       4.517   -0.050    0.017   -0.068    0.000  4.075  0.067 
 C10 #13    C5 #8       3.169    0.623    1.302   -0.679    0.000  4.075  0.067 
 C10 #13    C8 #11      3.767   -0.062    0.119   -0.181    0.000  3.938  0.068 
 C11 #14    O2 #2       2.700    1.869    3.046   -1.177  -30.980  3.771  0.068 
 C11 #14    C1 #4       3.680   -0.021    0.238   -0.259   -4.820  4.075  0.067 
 C11 #14    C6 #9       3.699   -0.027    0.223   -0.250   -4.795  4.075  0.067 
 C11 #14    C10 #13     3.336    0.117    0.516   -0.399    0.000  3.938  0.068 
 C12 #15    O2 #2       3.668   -0.066    0.097   -0.163  -22.913  3.771  0.068 
 C12 #15    C1 #4       3.212    0.506    1.129   -0.623   -5.511  4.075  0.067 
 C12 #15    C2 #5       4.371   -0.057    0.027   -0.084    3.117  4.075  0.067 
 C12 #15    C5 #8       4.428   -0.055    0.023   -0.077   -5.595  4.075  0.067 
 C12 #15    C6 #9       3.249    0.419    0.998   -0.579   -5.449  4.075  0.067 
 C12 #15    C10 #13     2.897    1.352    2.340   -0.989    0.000  3.938  0.068 
 H1 #16     O1 #1       2.544   -0.018    0.013   -0.031  -18.565  2.469  0.019 
 H1 #16     N1 #3       3.268   -0.035    0.033   -0.067  -30.388  3.252  0.035 
 H1 #16     C1 #4       2.429    0.893    1.447   -0.554   -5.767  3.403  0.031 
 H1 #16     C2 #5       2.779    0.127    0.361   -0.233    3.873  3.403  0.031 
 H1 #16     C6 #9       3.517   -0.030    0.020   -0.050   -5.343  3.403  0.031 
 H2 #17     O1 #1       2.791    0.078    0.298   -0.220   -4.767  3.325  0.035 
 H2 #17     C1 #4       3.384   -0.002    0.102   -0.103   -1.561  3.793  0.025 
 H2 #17     C5 #8       3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #17     C6 #9       3.862   -0.024    0.020   -0.044   -1.827  3.793  0.025 
 H2 #17     C9 #12      2.588    0.736    1.209   -0.474    5.288  3.599  0.028 
 H3 #18     C1 #4       3.844   -0.024    0.021   -0.045   -1.836  3.793  0.025 
 H3 #18     C2 #5       3.413   -0.006    0.092   -0.098    0.890  3.793  0.025 
 H3 #18     C6 #9       3.376    0.000    0.105   -0.105   -1.565  3.793  0.025 
 H3 #18     H2 #17      2.443    0.076    0.229   -0.154    2.248  2.970  0.022 
 H4 #19     C1 #4       3.416   -0.007    0.091   -0.097   -1.547  3.793  0.025 
 H4 #19     C2 #5       3.925   -0.023    0.016   -0.039    1.034  3.793  0.025 
 H4 #19     C3 #6       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H4 #19     C7 #10      2.937    0.116    0.326   -0.210    8.086  3.599  0.028 
 H4 #19     C10 #13     3.023    0.061    0.235   -0.175    0.000  3.599  0.028 
 H4 #19     H3 #18      2.476    0.057    0.197   -0.141    2.219  2.970  0.022 
 H5 #20     O2 #2       3.110   -0.027    0.082   -0.109    0.000  3.325  0.035 
 H5 #20     C1 #4       2.887    0.314    0.602   -0.288    0.000  3.793  0.025 
 H5 #20     C5 #8       3.058    0.127    0.326   -0.199    0.000  3.793  0.025 
 H5 #20     C8 #11      2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H5 #20     C11 #14     2.535    0.928    1.468   -0.540    0.000  3.599  0.028 
 H5 #20     C12 #15     3.442   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H6 #21     O1 #1       2.794    0.075    0.294   -0.219    0.000  3.325  0.035 
 H6 #21     C2 #5       2.887    0.314    0.602   -0.288    0.000  3.793  0.025 
 H6 #21     C6 #9       3.214    0.042    0.186   -0.144    0.000  3.793  0.025 
 H6 #21     C7 #10      3.310   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H6 #21     C11 #14     3.036    0.055    0.225   -0.170    0.000  3.599  0.028 
 H6 #21     C12 #15     2.454    1.308    1.972   -0.664    0.000  3.599  0.028 
 H6 #21     H1 #16      2.354    0.041    0.169   -0.128    0.000  2.792  0.021 
 H7 #22     C2 #5       3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H7 #22     C3 #6       3.919   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H8 #23     C1 #4       3.983   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H8 #23     C2 #5       2.693    0.742    1.191   -0.449    0.000  3.793  0.025 
 H8 #23     C3 #6       2.835    0.400    0.724   -0.324    0.000  3.793  0.025 
 H8 #23     H2 #17      2.392    0.114    0.290   -0.176    0.000  2.970  0.022 
 H9 #24     C1 #4       3.991   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H9 #24     C2 #5       2.699    0.724    1.167   -0.443    0.000  3.793  0.025 
 H9 #24     C3 #6       2.834    0.402    0.726   -0.324    0.000  3.793  0.025 
 H9 #24     H2 #17      2.386    0.119    0.298   -0.179    0.000  2.970  0.022 
 H10 #25    N1 #3       2.789    0.252    0.543   -0.291    0.000  3.563  0.030 
 H10 #25    C6 #9       3.496   -0.015    0.068   -0.084    0.000  3.793  0.025 
 H10 #25    C11 #14     3.081    0.035    0.189   -0.154    0.000  3.599  0.028 
 H10 #25    C12 #15     3.019    0.063    0.239   -0.176    0.000  3.599  0.028 
 H10 #25    H5 #20      2.530    0.032    0.154   -0.123    0.000  2.970  0.022 
 H11 #26    N1 #3       3.514   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H11 #26    C5 #8       3.048    0.135    0.339   -0.203    0.000  3.793  0.025 
 H11 #26    C6 #9       2.877    0.330    0.625   -0.295    0.000  3.793  0.025 
 H11 #26    H4 #19      2.545    0.026    0.144   -0.118    0.000  2.970  0.022 
 H11 #26    H5 #20      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H12 #27    N1 #3       2.916    0.116    0.334   -0.218    0.000  3.563  0.030 
 H12 #27    C1 #4       3.806   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H12 #27    C5 #8       3.276    0.022    0.149   -0.127    0.000  3.793  0.025 
 H12 #27    C6 #9       2.807    0.454    0.798   -0.345    0.000  3.793  0.025 
 H12 #27    C12 #15     2.707    0.421    0.776   -0.355    0.000  3.599  0.028 
 H12 #27    H5 #20      3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #28    O2 #2       2.462    0.649    1.143   -0.494    0.000  3.325  0.035 
 H13 #28    C1 #4       3.787   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H13 #28    C6 #9       3.775   -0.025    0.026   -0.051    0.000  3.793  0.025 
 H13 #28    C7 #10      2.702    0.431    0.791   -0.359    0.000  3.599  0.028 
 H13 #28    C8 #11      2.770    0.305    0.611   -0.306    0.000  3.599  0.028 
 H13 #28    C10 #13     3.692   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H13 #28    C12 #15     3.429   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H13 #28    H5 #20      2.252    0.290    0.549   -0.259    0.000  2.970  0.022 
 H14 #29    C7 #10      2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 H14 #29    C8 #11      3.453   -0.026    0.047   -0.074    0.000  3.599  0.028 
 H14 #29    C10 #13     3.100    0.028    0.176   -0.148    0.000  3.599  0.028 
 H14 #29    C12 #15     2.675    0.491    0.874   -0.383    0.000  3.599  0.028 
 H14 #29    H5 #20      2.835   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H14 #29    H10 #25     2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H15 #30    O2 #2       2.780    0.086    0.312   -0.226    0.000  3.325  0.035 
 H15 #30    C7 #10      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H15 #30    C8 #11      2.720    0.395    0.739   -0.344    0.000  3.599  0.028 
 H15 #30    C12 #15     2.701    0.433    0.793   -0.360    0.000  3.599  0.028 
 H15 #30    H6 #21      2.878   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H16 #31    C1 #4       2.949    0.231    0.482   -0.251    0.000  3.793  0.025 
 H16 #31    C2 #5       3.912   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H16 #31    C5 #8       3.939   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H16 #31    C6 #9       2.968    0.209    0.450   -0.241    0.000  3.793  0.025 
 H16 #31    C7 #10      2.757    0.327    0.643   -0.316    0.000  3.599  0.028 
 H16 #31    C8 #11      2.699    0.439    0.801   -0.362    0.000  3.599  0.028 
 H16 #31    C10 #13     2.991    0.079    0.266   -0.187    0.000  3.599  0.028 
 H16 #31    C11 #14     3.424   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H16 #31    H6 #21      2.597    0.010    0.113   -0.103    0.000  2.970  0.022 
 H16 #31    H12 #27     2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H17 #32    C1 #4       3.715   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H17 #32    C7 #10      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H17 #32    C8 #11      2.687    0.464    0.836   -0.372    0.000  3.599  0.028 
 H17 #32    C11 #14     2.702    0.431    0.791   -0.359    0.000  3.599  0.028 
 H17 #32    H6 #21      2.259    0.277    0.531   -0.254    0.000  2.970  0.022 
 H17 #32    H14 #29     3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H17 #32    H15 #30     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H18 #33    C6 #9       3.845   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H18 #33    C7 #10      2.869    0.177    0.421   -0.244    0.000  3.599  0.028 
 H18 #33    C8 #11      3.434   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H18 #33    C10 #13     2.657    0.535    0.935   -0.400    0.000  3.599  0.028 
 H18 #33    C11 #14     2.680    0.479    0.857   -0.378    0.000  3.599  0.028 
 H18 #33    H10 #25     2.450    0.071    0.222   -0.151    0.000  2.970  0.022 
 H18 #33    H12 #27     2.443    0.076    0.229   -0.154    0.000  2.970  0.022 
 H18 #33    H14 #29     2.413    0.097    0.263   -0.166    0.000  2.970  0.022 
 H18 #33    H15 #30     3.023   -0.021    0.017   -0.038    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JITMII

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          13
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         6    C1 #3         1    C2 #4         2
 C3 #5         2    O2 #6        32    O3 #7        32    C4 #8         1
 F1 #9        11    F2 #10       11    F3 #11       11    C5 #12        1
 N1 #13       40    C6 #14        1    C7 #15        1    C8 #16        1
 C9 #17        1    C10 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    O1 #2       OSO2   C1 #3       CR     C2 #4       C=C 
 C3 #5       C=C    O2 #6       O2S    O3 #7       O2S    C4 #8       CR  
 F1 #9       F      F2 #10      F      F3 #11      F      C5 #12      CR  
 N1 #13      NC=C   C6 #14      CR     C7 #15      CR     C8 #16      CR  
 C9 #17      CR     C10 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.501    O1 #2     -0.464    C1 #3      0.418    C2 #4     -0.038
 C3 #5     -0.167    O2 #6     -0.650    O3 #7     -0.650    C4 #8      1.020
 F1 #9     -0.340    F2 #10    -0.340    F3 #11    -0.340    C5 #12     0.000
 N1 #13    -0.838    C6 #14     0.369    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.369    H1 #19     0.150    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    O2 #6      0.000    O3 #7      0.000    C4 #8      0.000
 F1 #9      0.000    F2 #10     0.000    F3 #11     0.000    C5 #12     0.000
 N1 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     36.88547
 
 Bond Stretching          4.89344
 Angle Bending            9.75596
 Out-of-Plane Bending    -0.09359
 Stretch-Bend             0.41572
 Bond Torsion
     Rotatable Bonds      4.26131
     Ring Bonds          -8.32472
     Total Torsion       -4.06341
 Nonbonded
     vdW Repulsion       50.29878
     vdW Attraction     -34.45193
     Net vdW             15.84685
 Electrostatic           10.13051
 
     RMS gradient =  6.26E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18    6     0      1.621    1.630   -0.009     0.031     5.326
 S1 #1      C3 #5         18    2     0      1.713    1.728   -0.015     0.059     3.789
 S1 #1      O2 #6         18   32     0      1.445    1.450   -0.005     0.020    10.748
 S1 #1      O3 #7         18   32     0      1.446    1.450   -0.004     0.013    10.748
 O1 #2      C1 #3          6    1     0      1.452    1.418    0.034     0.392     5.047
 C1 #3      C2 #4          1    2     0      1.553    1.482    0.071     1.419     4.539
 C1 #3      C4 #8          1    1     0      1.547    1.508    0.039     0.426     4.258
 C1 #3      C5 #12         1    1     0      1.532    1.508    0.024     0.164     4.258
 C2 #4      C3 #5          2    2     0      1.346    1.333    0.013     0.108     9.505
 C2 #4      N1 #13         2   40     0      1.413    1.370    0.043     0.745     6.110
 C3 #5      H1 #19         2    5     0      1.074    1.083   -0.009     0.028     5.170
 C4 #8      F1 #9          1   11     0      1.352    1.360   -0.008     0.029     6.011
 C4 #8      F2 #10         1   11     0      1.352    1.360   -0.008     0.026     6.011
 C4 #8      F3 #11         1   11     0      1.357    1.360   -0.003     0.005     6.011
 C5 #12     H2 #20         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #12     H3 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #12     H4 #22         1    5     0      1.092    1.093   -0.001     0.001     4.766
 N1 #13     C6 #14        40    1     0      1.484    1.446    0.038     0.484     4.922
 N1 #13     C10 #18       40    1     0      1.477    1.446    0.031     0.325     4.922
 C6 #14     C7 #15         1    1     0      1.529    1.508    0.021     0.129     4.258
 C6 #14     H5 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #14     H6 #24         1    5     0      1.098    1.093    0.005     0.008     4.766
 C7 #15     C8 #16         1    1     0      1.530    1.508    0.022     0.147     4.258
 C7 #15     H7 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #15     H8 #26         1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #16     C9 #17         1    1     0      1.530    1.508    0.022     0.148     4.258
 C8 #16     H9 #27         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #16     H10 #28        1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #17     C10 #18        1    1     0      1.529    1.508    0.021     0.134     4.258
 C9 #17     H11 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #17     H12 #30        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #18    H13 #31        1    5     0      1.098    1.093    0.005     0.008     4.766
 C10 #18    H14 #32        1    5     0      1.087    1.093   -0.006     0.012     4.766

      TOTAL BOND STRAIN ENERGY =     4.8934


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C3     6   18    2    0      94.363     98.668     -4.305      0.696      1.664
 O1   S1 #1      O2     6   18   32    0     108.395    108.063      0.332      0.004      1.837
 O1   S1 #1      O3     6   18   32    0     108.296    108.063      0.233      0.002      1.837
 C3   S1 #1      O2     2   18   32    0     110.179    108.979      1.200      0.044      1.422
 C3   S1 #1      O3     2   18   32    0     109.696    108.979      0.717      0.016      1.422
 O2   S1 #1      O3    32   18   32    0     122.274    120.924      1.350      0.062      1.569
 S1   O1 #2      C1    18    6    1    0     112.767    116.346     -3.579      0.394      1.370
 O1   C1 #3      C2     6    1    2    0     105.174    108.699     -3.525      0.300      1.074
 O1   C1 #3      C4     6    1    1    0     107.070    108.133     -1.063      0.025      0.992
 O1   C1 #3      C5     6    1    1    0     103.869    108.133     -4.264      0.407      0.992
 C2   C1 #3      C4     2    1    1    0     114.487    109.445      5.042      0.396      0.736
 C2   C1 #3      C5     2    1    1    0     113.434    109.445      3.989      0.250      0.736
 C4   C1 #3      C5     1    1    1    0     111.773    109.608      2.165      0.086      0.851
 C1   C2 #4      C3     1    2    2    0     111.296    122.141    -10.845      1.864      0.672
 C1   C2 #4      N1     1    2   40    0     124.428    118.515      5.913      0.722      0.982
 C3   C2 #4      N1     2    2   40    0     124.157    126.830     -2.673      0.123      0.773
 S1   C3 #5      C2    18    2    2    0     112.192    114.561     -2.369      0.131      1.044
 S1   C3 #5      H1    18    2    5    0     119.536    119.053      0.483      0.003      0.548
 C2   C3 #5      H1     2    2    5    0     128.239    121.004      7.235      0.583      0.535
 C1   C4 #8      F1     1    1   11    0     112.060    108.313      3.747      0.367      1.225
 C1   C4 #8      F2     1    1   11    0     112.897    108.313      4.584      0.546      1.225
 C1   C4 #8      F3     1    1   11    0     111.008    108.313      2.695      0.191      1.225
 F1   C4 #8      F2    11    1   11    0     107.069    106.081      0.988      0.035      1.638
 F1   C4 #8      F3    11    1   11    0     107.188    106.081      1.107      0.044      1.638
 F2   C4 #8      F3    11    1   11    0     106.258    106.081      0.177      0.001      1.638
 C1   C5 #12     H2     1    1    5    0     110.539    110.549     -0.010      0.000      0.636
 C1   C5 #12     H3     1    1    5    0     110.836    110.549      0.287      0.001      0.636
 C1   C5 #12     H4     1    1    5    0     113.313    110.549      2.764      0.104      0.636
 H2   C5 #12     H3     5    1    5    0     106.142    108.836     -2.694      0.084      0.516
 H2   C5 #12     H4     5    1    5    0     107.612    108.836     -1.224      0.017      0.516
 H3   C5 #12     H4     5    1    5    0     108.085    108.836     -0.751      0.006      0.516
 C2   N1 #13     C6     2   40    1    0     122.218    118.873      3.345      0.239      0.998
 C2   N1 #13     C10    2   40    1    0     124.545    118.873      5.672      0.676      0.998
 C6   N1 #13     C10    1   40    1    0     109.731    113.703     -3.972      0.378      1.064
 N1   C6 #14     C7    40    1    1    0     109.270    108.678      0.592      0.009      1.130
 N1   C6 #14     H5    40    1    5    0     112.182    109.870      2.312      0.083      0.719
 N1   C6 #14     H6    40    1    5    0     109.125    109.870     -0.745      0.009      0.719
 C7   C6 #14     H5     1    1    5    0     110.836    110.549      0.287      0.001      0.636
 C7   C6 #14     H6     1    1    5    0     109.853    110.549     -0.696      0.007      0.636
 H5   C6 #14     H6     5    1    5    0     105.495    108.836     -3.341      0.129      0.516
 C6   C7 #15     C8     1    1    1    0     110.969    109.608      1.361      0.034      0.851
 C6   C7 #15     H7     1    1    5    0     109.892    110.549     -0.657      0.006      0.636
 C6   C7 #15     H8     1    1    5    0     109.828    110.549     -0.721      0.007      0.636
 C8   C7 #15     H7     1    1    5    0     109.679    110.549     -0.870      0.011      0.636
 C8   C7 #15     H8     1    1    5    0     109.193    110.549     -1.356      0.026      0.636
 H7   C7 #15     H8     5    1    5    0     107.201    108.836     -1.635      0.031      0.516
 C7   C8 #16     C9     1    1    1    0     111.590    109.608      1.982      0.072      0.851
 C7   C8 #16     H9     1    1    5    0     109.954    110.549     -0.595      0.005      0.636
 C7   C8 #16     H10    1    1    5    0     109.129    110.549     -1.420      0.028      0.636
 C9   C8 #16     H9     1    1    5    0     109.958    110.549     -0.591      0.005      0.636
 C9   C8 #16     H10    1    1    5    0     109.127    110.549     -1.422      0.028      0.636
 H9   C8 #16     H10    5    1    5    0     106.965    108.836     -1.871      0.040      0.516
 C8   C9 #17     C10    1    1    1    0     110.991    109.608      1.383      0.035      0.851
 C8   C9 #17     H11    1    1    5    0     109.235    110.549     -1.314      0.024      0.636
 C8   C9 #17     H12    1    1    5    0     109.645    110.549     -0.904      0.011      0.636
 C10  C9 #17     H11    1    1    5    0     109.758    110.549     -0.791      0.009      0.636
 C10  C9 #17     H12    1    1    5    0     109.883    110.549     -0.666      0.006      0.636
 H11  C9 #17     H12    5    1    5    0     107.250    108.836     -1.586      0.029      0.516
 N1   C10 #18    C9    40    1    1    0     109.065    108.678      0.387      0.004      1.130
 N1   C10 #18    H13   40    1    5    0     109.203    109.870     -0.667      0.007      0.719
 N1   C10 #18    H14   40    1    5    0     112.988    109.870      3.118      0.150      0.719
 C9   C10 #18    H13    1    1    5    0     109.777    110.549     -0.772      0.008      0.636
 C9   C10 #18    H14    1    1    5    0     110.392    110.549     -0.157      0.000      0.636
 H13  C10 #18    H14    5    1    5    0     105.335    108.836     -3.501      0.142      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.7560


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C3     6   18    2    0      94.363     -4.305     -0.009      0.029      0.300
 C3   S1 #1      O1     2   18    6    0      94.363     -4.305     -0.015      0.047      0.300
 O1   S1 #1      O2     6   18   32    0     108.395      0.332     -0.009     -0.001      0.123
 O2   S1 #1      O1    32   18    6    0     108.395      0.332     -0.005     -0.002      0.369
 O1   S1 #1      O3     6   18   32    0     108.296      0.233     -0.009     -0.001      0.123
 O3   S1 #1      O1    32   18    6    0     108.296      0.233     -0.004     -0.001      0.369
 C3   S1 #1      O2     2   18   32    0     110.179      1.200     -0.015     -0.013      0.300
 O2   S1 #1      C3    32   18    2    0     110.179      1.200     -0.005     -0.005      0.300
 C3   S1 #1      O3     2   18   32    0     109.696      0.717     -0.015     -0.008      0.300
 O3   S1 #1      C3    32   18    2    0     109.696      0.717     -0.004     -0.002      0.300
 O2   S1 #1      O3    32   18   32    0     122.274      1.350     -0.005     -0.007      0.404
 O3   S1 #1      O2    32   18   32    0     122.274      1.350     -0.004     -0.006      0.404
 S1   O1 #2      C1    18    6    1    0     112.767     -3.579     -0.009      0.040      0.500
 C1   O1 #2      S1     1    6   18    0     112.767     -3.579      0.034     -0.092      0.300
 O1   C1 #3      C2     6    1    2    0     105.174     -3.525      0.034     -0.117      0.387
 C2   C1 #3      O1     2    1    6    0     105.174     -3.525      0.071     -0.115      0.183
 O1   C1 #3      C4     6    1    1    0     107.070     -1.063      0.034     -0.038      0.417
 C4   C1 #3      O1     1    1    6    0     107.070     -1.063      0.039     -0.018      0.173
 O1   C1 #3      C5     6    1    1    0     103.869     -4.264      0.034     -0.152      0.417
 C5   C1 #3      O1     1    1    6    0     103.869     -4.264      0.024     -0.044      0.173
 C2   C1 #3      C4     2    1    1    0     114.487      5.042      0.071      0.176      0.197
 C4   C1 #3      C2     1    1    2    0     114.487      5.042      0.039      0.067      0.136
 C2   C1 #3      C5     2    1    1    0     113.434      3.989      0.071      0.140      0.197
 C5   C1 #3      C2     1    1    2    0     113.434      3.989      0.024      0.032      0.136
 C4   C1 #3      C5     1    1    1    0     111.773      2.165      0.039      0.043      0.206
 C5   C1 #3      C4     1    1    1    0     111.773      2.165      0.024      0.027      0.206
 C1   C2 #4      C3     1    2    2    0     111.296    -10.845      0.071     -0.391      0.203
 C3   C2 #4      C1     2    2    1    0     111.296    -10.845      0.013     -0.072      0.207
 C1   C2 #4      N1     1    2   40    0     124.428      5.913      0.071      0.315      0.300
 N1   C2 #4      C1    40    2    1    0     124.428      5.913      0.043      0.191      0.300
 C3   C2 #4      N1     2    2   40    0     124.157     -2.673      0.013     -0.025      0.289
 N1   C2 #4      C3    40    2    2    0     124.157     -2.673      0.043     -0.113      0.390
 S1   C3 #5      C2    18    2    2    0     112.192     -2.369     -0.015      0.043      0.500
 C2   C3 #5      S1     2    2   18    0     112.192     -2.369      0.013     -0.023      0.300
 S1   C3 #5      H1    18    2    5    0     119.536      0.483     -0.015     -0.006      0.350
 H1   C3 #5      S1     5    2   18    0     119.536      0.483     -0.009     -0.001      0.050
 C2   C3 #5      H1     2    2    5    0     128.239      7.235      0.013      0.048      0.207
 H1   C3 #5      C2     5    2    2    0     128.239      7.235     -0.009     -0.024      0.157
 C1   C4 #8      F1     1    1   11    0     112.060      3.747      0.039      0.076      0.209
 F1   C4 #8      C1    11    1    1    0     112.060      3.747     -0.008     -0.048      0.633
 C1   C4 #8      F2     1    1   11    0     112.897      4.584      0.039      0.093      0.209
 F2   C4 #8      C1    11    1    1    0     112.897      4.584     -0.008     -0.056      0.633
 C1   C4 #8      F3     1    1   11    0     111.008      2.695      0.039      0.055      0.209
 F3   C4 #8      C1    11    1    1    0     111.008      2.695     -0.003     -0.015      0.633
 F1   C4 #8      F2    11    1   11    0     107.069      0.988     -0.008     -0.012      0.586
 F2   C4 #8      F1    11    1   11    0     107.069      0.988     -0.008     -0.011      0.586
 F1   C4 #8      F3    11    1   11    0     107.188      1.107     -0.008     -0.013      0.586
 F3   C4 #8      F1    11    1   11    0     107.188      1.107     -0.003     -0.006      0.586
 F2   C4 #8      F3    11    1   11    0     106.258      0.177     -0.008     -0.002      0.586
 F3   C4 #8      F2    11    1   11    0     106.258      0.177     -0.003     -0.001      0.586
 C1   C5 #12     H2     1    1    5    0     110.539     -0.010      0.024      0.000      0.227
 H2   C5 #12     C1     5    1    1    0     110.539     -0.010      0.004      0.000      0.070
 C1   C5 #12     H3     1    1    5    0     110.836      0.287      0.024      0.004      0.227
 H3   C5 #12     C1     5    1    1    0     110.836      0.287      0.004      0.000      0.070
 C1   C5 #12     H4     1    1    5    0     113.313      2.764      0.024      0.037      0.227
 H4   C5 #12     C1     5    1    1    0     113.313      2.764     -0.001     -0.001      0.070
 H2   C5 #12     H3     5    1    5    0     106.142     -2.694      0.004     -0.003      0.115
 H3   C5 #12     H2     5    1    5    0     106.142     -2.694      0.004     -0.003      0.115
 H2   C5 #12     H4     5    1    5    0     107.612     -1.224      0.004     -0.001      0.115
 H4   C5 #12     H2     5    1    5    0     107.612     -1.224     -0.001      0.000      0.115
 H3   C5 #12     H4     5    1    5    0     108.085     -0.751      0.004     -0.001      0.115
 H4   C5 #12     H3     5    1    5    0     108.085     -0.751     -0.001      0.000      0.115
 C2   N1 #13     C6     2   40    1    0     122.218      3.345      0.043      0.108      0.300
 C6   N1 #13     C2     1   40    2    0     122.218      3.345      0.038      0.097      0.300
 C2   N1 #13     C10    2   40    1    0     124.545      5.672      0.043      0.184      0.300
 C10  N1 #13     C2     1   40    2    0     124.545      5.672      0.031      0.133      0.300
 C6   N1 #13     C10    1   40    1    0     109.731     -3.972      0.038     -0.115      0.300
 C10  N1 #13     C6     1   40    1    0     109.731     -3.972      0.031     -0.093      0.300
 N1   C6 #14     C7    40    1    1    0     109.270      0.592      0.038      0.017      0.300
 C7   C6 #14     N1     1    1   40    0     109.270      0.592      0.021      0.009      0.300
 N1   C6 #14     H5    40    1    5    0     112.182      2.312      0.038      0.075      0.335
 H5   C6 #14     N1     5    1   40    0     112.182      2.312      0.002      0.000      0.023
 N1   C6 #14     H6    40    1    5    0     109.125     -0.745      0.038     -0.024      0.335
 H6   C6 #14     N1     5    1   40    0     109.125     -0.745      0.005      0.000      0.023
 C7   C6 #14     H5     1    1    5    0     110.836      0.287      0.021      0.003      0.227
 H5   C6 #14     C7     5    1    1    0     110.836      0.287      0.002      0.000      0.070
 C7   C6 #14     H6     1    1    5    0     109.853     -0.696      0.021     -0.008      0.227
 H6   C6 #14     C7     5    1    1    0     109.853     -0.696      0.005     -0.001      0.070
 H5   C6 #14     H6     5    1    5    0     105.495     -3.341      0.002     -0.002      0.115
 H6   C6 #14     H5     5    1    5    0     105.495     -3.341      0.005     -0.005      0.115
 C6   C7 #15     C8     1    1    1    0     110.969      1.361      0.021      0.015      0.206
 C8   C7 #15     C6     1    1    1    0     110.969      1.361      0.022      0.016      0.206
 C6   C7 #15     H7     1    1    5    0     109.892     -0.657      0.021     -0.008      0.227
 H7   C7 #15     C6     5    1    1    0     109.892     -0.657      0.003      0.000      0.070
 C6   C7 #15     H8     1    1    5    0     109.828     -0.721      0.021     -0.009      0.227
 H8   C7 #15     C6     5    1    1    0     109.828     -0.721      0.004      0.000      0.070
 C8   C7 #15     H7     1    1    5    0     109.679     -0.870      0.022     -0.011      0.227
 H7   C7 #15     C8     5    1    1    0     109.679     -0.870      0.003      0.000      0.070
 C8   C7 #15     H8     1    1    5    0     109.193     -1.356      0.022     -0.017      0.227
 H8   C7 #15     C8     5    1    1    0     109.193     -1.356      0.004     -0.001      0.070
 H7   C7 #15     H8     5    1    5    0     107.201     -1.635      0.003     -0.001      0.115
 H8   C7 #15     H7     5    1    5    0     107.201     -1.635      0.004     -0.002      0.115
 C7   C8 #16     C9     1    1    1    0     111.590      1.982      0.022      0.023      0.206
 C9   C8 #16     C7     1    1    1    0     111.590      1.982      0.022      0.023      0.206
 C7   C8 #16     H9     1    1    5    0     109.954     -0.595      0.022     -0.008      0.227
 H9   C8 #16     C7     5    1    1    0     109.954     -0.595      0.003      0.000      0.070
 C7   C8 #16     H10    1    1    5    0     109.129     -1.420      0.022     -0.018      0.227
 H10  C8 #16     C7     5    1    1    0     109.129     -1.420      0.004     -0.001      0.070
 C9   C8 #16     H9     1    1    5    0     109.958     -0.591      0.022     -0.008      0.227
 H9   C8 #16     C9     5    1    1    0     109.958     -0.591      0.003      0.000      0.070
 C9   C8 #16     H10    1    1    5    0     109.127     -1.422      0.022     -0.018      0.227
 H10  C8 #16     C9     5    1    1    0     109.127     -1.422      0.004     -0.001      0.070
 H9   C8 #16     H10    5    1    5    0     106.965     -1.871      0.003     -0.001      0.115
 H10  C8 #16     H9     5    1    5    0     106.965     -1.871      0.004     -0.002      0.115
 C8   C9 #17     C10    1    1    1    0     110.991      1.383      0.022      0.016      0.206
 C10  C9 #17     C8     1    1    1    0     110.991      1.383      0.021      0.015      0.206
 C8   C9 #17     H11    1    1    5    0     109.235     -1.314      0.022     -0.017      0.227
 H11  C9 #17     C8     5    1    1    0     109.235     -1.314      0.004     -0.001      0.070
 C8   C9 #17     H12    1    1    5    0     109.645     -0.904      0.022     -0.012      0.227
 H12  C9 #17     C8     5    1    1    0     109.645     -0.904      0.003      0.000      0.070
 C10  C9 #17     H11    1    1    5    0     109.758     -0.791      0.021     -0.010      0.227
 H11  C9 #17     C10    5    1    1    0     109.758     -0.791      0.004     -0.001      0.070
 C10  C9 #17     H12    1    1    5    0     109.883     -0.666      0.021     -0.008      0.227
 H12  C9 #17     C10    5    1    1    0     109.883     -0.666      0.003      0.000      0.070
 H11  C9 #17     H12    5    1    5    0     107.250     -1.586      0.004     -0.002      0.115
 H12  C9 #17     H11    5    1    5    0     107.250     -1.586      0.003     -0.001      0.115
 N1   C10 #18    C9    40    1    1    0     109.065      0.387      0.031      0.009      0.300
 C9   C10 #18    N1     1    1   40    0     109.065      0.387      0.021      0.006      0.300
 N1   C10 #18    H13   40    1    5    0     109.203     -0.667      0.031     -0.018      0.335
 H13  C10 #18    N1     5    1   40    0     109.203     -0.667      0.005      0.000      0.023
 N1   C10 #18    H14   40    1    5    0     112.988      3.118      0.031      0.082      0.335
 H14  C10 #18    N1     5    1   40    0     112.988      3.118     -0.006     -0.001      0.023
 C9   C10 #18    H13    1    1    5    0     109.777     -0.772      0.021     -0.009      0.227
 H13  C10 #18    C9     5    1    1    0     109.777     -0.772      0.005     -0.001      0.070
 C9   C10 #18    H14    1    1    5    0     110.392     -0.157      0.021     -0.002      0.227
 H14  C10 #18    C9     5    1    1    0     110.392     -0.157     -0.006      0.000      0.070
 H13  C10 #18    H14    5    1    5    0     105.335     -3.501      0.005     -0.005      0.115
 H14  C10 #18    H13    5    1    5    0     105.335     -3.501     -0.006      0.006      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4157


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   N1 #13         1  2  2 40        -3.169       0.004      0.020
 C1   C2   N1   C3 #5          1  2 40  2         3.580       0.006      0.020
 C3   C2   N1   C1 #3          2  2 40  1        -3.568       0.006      0.020
 S1   C3   C2   H1 #19        18  2  2  5         1.672       0.001      0.020
 S1   C3   H1   C2 #4         18  2  5  2        -1.779       0.001      0.020
 C2   C3   H1   S1 #1          2  2  5 18         1.971       0.002      0.020
 C2   N1   C6   C10 #18        2 40  1  1        19.032      -0.040     -0.005
 C2   N1   C10  C6 #14         2 40  1  1       -19.569      -0.042     -0.005
 C6   N1   C10  C2 #4          1 40  1  2        17.043      -0.032     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0936


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O1 #2      C1 #3      C2       18   6   1   2     5      21.436     0.260   0.000  -0.200   0.400
 S1   O1 #2      C1 #3      C4       18   6   1   1     0    -100.740     0.153   0.000   0.000   0.200
 S1   O1 #2      C1 #3      C5       18   6   1   1     0     140.869     0.146   0.000   0.000   0.200
 S1   C3 #5      C2 #4      C1       18   2   2   1     5       1.232     0.006   0.000  12.000   0.000
 S1   C3 #5      C2 #4      N1       18   2   2  40     0    -174.938     0.093   0.000  12.000   0.000
 O1   S1 #1      C3 #5      C2        6  18   2   2     0      10.131     0.000   0.000   0.000   0.000
 O1   S1 #1      C3 #5      H1        6  18   2   5     0    -167.947     0.000   0.000   0.000   0.000
 O1   C1 #3      C2 #4      C3        6   1   2   2     5     -13.778    -0.569   0.000   0.000  -0.650
 O1   C1 #3      C2 #4      N1        6   1   2  40     0     162.379     0.000   0.000   0.000   0.000
 O1   C1 #3      C4 #8      F1        6   1   1  11     0      70.348     0.021   0.000   0.000   0.300
 O1   C1 #3      C4 #8      F2        6   1   1  11     0    -168.658     0.026   0.000   0.000   0.300
 O1   C1 #3      C4 #8      F3        6   1   1  11     0     -49.466     0.022   0.000   0.000   0.300
 O1   C1 #3      C5 #12     H2        6   1   1   5     0      53.863     0.186  -0.654   1.072   0.279
 O1   C1 #3      C5 #12     H3        6   1   1   5     0     -63.540     0.389  -0.654   1.072   0.279
 O1   C1 #3      C5 #12     H4        6   1   1   5     0     174.746     0.013  -0.654   1.072   0.279
 C1   O1 #2      S1 #1      C3        1   6  18   2     5     -19.084     0.079   0.000   0.000   0.103
 C1   O1 #2      S1 #1      O2        1   6  18  32     0      93.868     0.060   0.000   0.000   0.100
 C1   O1 #2      S1 #1      O3        1   6  18  32     0    -131.493     0.091   0.000   0.000   0.100
 C1   C2 #4      C3 #5      H1        1   2   2   5     0     179.104     0.003   0.000  12.000   0.000
 C1   C2 #4      N1 #13     C6        1   2  40   1     0    -173.279     0.051   0.000   3.700   0.000
 C1   C2 #4      N1 #13     C10       1   2  40   1     0      30.043     0.927   0.000   3.700   0.000
 C2   C1 #3      C4 #8      F1        2   1   1  11     0     -45.802     0.040   0.000   0.000   0.300
 C2   C1 #3      C4 #8      F2        2   1   1  11     0      75.192     0.045   0.000   0.000   0.300
 C2   C1 #3      C4 #8      F3        2   1   1  11     0    -165.617     0.041   0.000   0.000   0.300
 C2   C1 #3      C5 #12     H2        2   1   1   5     0     167.495    -0.001   0.321  -0.411   0.144
 C2   C1 #3      C5 #12     H3        2   1   1   5     0      50.092     0.031   0.321  -0.411   0.144
 C2   C1 #3      C5 #12     H4        2   1   1   5     0     -71.621    -0.146   0.321  -0.411   0.144
 C2   C3 #5      S1 #1      O2        2   2  18  32     0    -101.290     0.000   0.000   0.000   0.000
 C2   C3 #5      S1 #1      O3        2   2  18  32     0     121.337     0.000   0.000   0.000   0.000
 C2   N1 #13     C6 #14     C7        2  40   1   1     0     -95.186     0.159   0.000   0.000   0.250
 C2   N1 #13     C6 #14     H5        2  40   1   5     0      28.145     0.137   0.000   0.000   0.250
 C2   N1 #13     C6 #14     H6        2  40   1   5     0     144.681     0.159   0.000   0.000   0.250
 C2   N1 #13     C10 #18    C9        2  40   1   1     0      94.404     0.154   0.000   0.000   0.250
 C2   N1 #13     C10 #18    H13       2  40   1   5     0    -145.632     0.153   0.000   0.000   0.250
 C2   N1 #13     C10 #18    H14       2  40   1   5     0     -28.762     0.133   0.000   0.000   0.250
 C3   C2 #4      C1 #3      C4        2   2   1   1     0     103.463    -0.449  -0.494   0.274  -0.630
 C3   C2 #4      C1 #3      C5        2   2   1   1     0    -126.623    -0.534  -0.494   0.274  -0.630
 C3   C2 #4      N1 #13     C6        2   2  40   1     0       2.394     0.006   0.000   3.700   0.000
 C3   C2 #4      N1 #13     C10       2   2  40   1     0    -154.284     0.697   0.000   3.700   0.000
 O2   S1 #1      C3 #5      H1       32  18   2   5     0      80.632     0.000   0.000   0.000   0.000
 O3   S1 #1      C3 #5      H1       32  18   2   5     0     -56.742     0.000   0.000   0.000   0.000
 C4   C1 #3      C2 #4      N1        1   1   2  40     0     -80.380     0.000   0.000   0.000   0.000
 C4   C1 #3      C5 #12     H2        1   1   1   5     0     -61.237    -0.011   0.639  -0.630   0.264
 C4   C1 #3      C5 #12     H3        1   1   1   5     0    -178.641     0.000   0.639  -0.630   0.264
 C4   C1 #3      C5 #12     H4        1   1   1   5     0      59.646     0.012   0.639  -0.630   0.264
 F1   C4 #8      C1 #3      C5       11   1   1   1     0    -176.532     0.012   0.593   0.662   1.120
 F2   C4 #8      C1 #3      C5       11   1   1   1     0     -55.538     0.930   0.593   0.662   1.120
 F3   C4 #8      C1 #3      C5       11   1   1   1     0      63.654     0.970   0.593   0.662   1.120
 C5   C1 #3      C2 #4      N1        1   1   2  40     0      49.534     0.000   0.000   0.000   0.000
 N1   C2 #4      C3 #5      H1       40   2   2   5     0       2.934     0.031   0.000  12.000   0.000
 N1   C6 #14     C7 #15     C8       40   1   1   1     0     -56.861     0.002   0.000   0.000   0.300
 N1   C6 #14     C7 #15     H7       40   1   1   5     0    -178.340     0.001   0.000   0.000   0.300
 N1   C6 #14     C7 #15     H8       40   1   1   5     0      63.965     0.003   0.000   0.000   0.300
 N1   C10 #18    C9 #17     C8       40   1   1   1     0      57.531     0.001   0.000   0.000   0.300
 N1   C10 #18    C9 #17     H11      40   1   1   5     0     -63.316     0.002   0.000   0.000   0.300
 N1   C10 #18    C9 #17     H12      40   1   1   5     0     178.975     0.000   0.000   0.000   0.300
 C6   N1 #13     C10 #18    C9        1  40   1   1     0     -64.752     0.004   0.000   0.000   0.250
 C6   N1 #13     C10 #18    H13       1  40   1   5     0      55.212     0.004   0.000   0.000   0.250
 C6   N1 #13     C10 #18    H14       1  40   1   5     0     172.082     0.011   0.000   0.000   0.250
 C6   C7 #15     C8 #16     C9        1   1   1   1     0      50.623     0.511   0.103   0.681   0.332
 C6   C7 #15     C8 #16     H9        1   1   1   5     0     172.913     0.002   0.639  -0.630   0.264
 C6   C7 #15     C8 #16     H10       1   1   1   5     0     -70.055    -0.110   0.639  -0.630   0.264
 C7   C6 #14     N1 #13     C10       1   1  40   1     0      64.545     0.004   0.000   0.000   0.250
 C7   C8 #16     C9 #17     C10       1   1   1   1     0     -50.940     0.513   0.103   0.681   0.332
 C7   C8 #16     C9 #17     H11       1   1   1   5     0      70.215    -0.112   0.639  -0.630   0.264
 C7   C8 #16     C9 #17     H12       1   1   1   5     0    -172.524     0.002   0.639  -0.630   0.264
 C8   C7 #15     C6 #14     H5        1   1   1   5     0     179.013     0.000   0.639  -0.630   0.264
 C8   C7 #15     C6 #14     H6        1   1   1   5     0      62.825    -0.032   0.639  -0.630   0.264
 C8   C9 #17     C10 #18    H13       1   1   1   5     0     -62.078    -0.022   0.639  -0.630   0.264
 C8   C9 #17     C10 #18    H14       1   1   1   5     0    -177.768     0.000   0.639  -0.630   0.264
 C9   C8 #16     C7 #15     H7        1   1   1   5     0     172.227     0.002   0.639  -0.630   0.264
 C9   C8 #16     C7 #15     H8        1   1   1   5     0     -70.577    -0.115   0.639  -0.630   0.264
 C10  N1 #13     C6 #14     H5        1  40   1   5     0    -172.124     0.010   0.000   0.000   0.250
 C10  N1 #13     C6 #14     H6        1  40   1   5     0     -55.588     0.003   0.000   0.000   0.250
 C10  C9 #17     C8 #16     H9        1   1   1   5     0    -173.227     0.002   0.639  -0.630   0.264
 C10  C9 #17     C8 #16     H10       1   1   1   5     0      69.740    -0.108   0.639  -0.630   0.264
 H5   C6 #14     C7 #15     H7        5   1   1   5     0      57.535    -0.767   0.284  -1.386   0.314
 H5   C6 #14     C7 #15     H8        5   1   1   5     0     -60.161    -0.830   0.284  -1.386   0.314
 H6   C6 #14     C7 #15     H7        5   1   1   5     0     -58.654    -0.795   0.284  -1.386   0.314
 H6   C6 #14     C7 #15     H8        5   1   1   5     0    -176.349    -0.002   0.284  -1.386   0.314
 H7   C7 #15     C8 #16     H9        5   1   1   5     0     -65.484    -0.940   0.284  -1.386   0.314
 H7   C7 #15     C8 #16     H10       5   1   1   5     0      51.548    -0.605   0.284  -1.386   0.314
 H8   C7 #15     C8 #16     H9        5   1   1   5     0      51.712    -0.609   0.284  -1.386   0.314
 H8   C7 #15     C8 #16     H10       5   1   1   5     0     168.744    -0.024   0.284  -1.386   0.314
 H9   C8 #16     C9 #17     H11       5   1   1   5     0     -52.072    -0.620   0.284  -1.386   0.314
 H9   C8 #16     C9 #17     H12       5   1   1   5     0      65.189    -0.935   0.284  -1.386   0.314
 H10  C8 #16     C9 #17     H11       5   1   1   5     0    -169.105    -0.022   0.284  -1.386   0.314
 H10  C8 #16     C9 #17     H12       5   1   1   5     0     -51.844    -0.613   0.284  -1.386   0.314
 H11  C9 #17     C10 #18    H13       5   1   1   5     0     177.075    -0.002   0.284  -1.386   0.314
 H11  C9 #17     C10 #18    H14       5   1   1   5     0      61.385    -0.858   0.284  -1.386   0.314
 H12  C9 #17     C10 #18    H13       5   1   1   5     0      59.366    -0.812   0.284  -1.386   0.314
 H12  C9 #17     C10 #18    H14       5   1   1   5     0     -56.323    -0.736   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.0634


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    30.239    15.847    50.299   -34.452    10.131     4.261

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #6      C1 #3       3.299    0.045    0.388   -0.344  -20.215  3.795  0.069 
 O2 #6      C2 #4       3.384    0.081    0.436   -0.355    1.801  3.955  0.064 
 O3 #7      C1 #3       3.615   -0.062    0.128   -0.190  -18.474  3.795  0.069 
 O3 #7      C2 #4       3.537   -0.008    0.259   -0.267    1.724  3.955  0.064 
 C4 #8      S1 #1       3.415    0.137    0.852   -0.715  110.023  3.968  0.135 
 C4 #8      C3 #5       3.402    0.169    0.599   -0.430  -12.291  4.075  0.067 
 C4 #8      O2 #6       3.530   -0.050    0.171   -0.221  -61.492  3.795  0.069 
 F1 #9      S1 #1       3.298   -0.034    0.350   -0.384  -50.603  3.648  0.100 
 F1 #9      O1 #2       2.912    0.032    0.357   -0.325   13.256  3.331  0.068 
 F1 #9      C2 #4       2.894    0.558    1.075   -0.517    1.099  3.797  0.045 
 F1 #9      C3 #5       3.298    0.031    0.254   -0.223    5.633  3.797  0.045 
 F1 #9      O2 #6       2.916    0.056    0.396   -0.340   24.742  3.374  0.066 
 F2 #10     O1 #2       3.621   -0.055    0.023   -0.078   10.695  3.331  0.068 
 F2 #10     C2 #4       3.167    0.116    0.406   -0.290    1.006  3.797  0.045 
 F2 #10     C3 #5       4.246   -0.032    0.010   -0.043    4.389  3.797  0.045 
 F3 #11     S1 #1       3.943   -0.083    0.036   -0.120  -42.431  3.648  0.100 
 F3 #11     O1 #2       2.701    0.317    0.846   -0.529   14.275  3.331  0.068 
 F3 #11     C2 #4       3.772   -0.045    0.048   -0.093    0.846  3.797  0.045 
 C5 #12     S1 #1       3.725   -0.108    0.298   -0.406    0.000  3.968  0.135 
 C5 #12     C3 #5       3.560    0.032    0.353   -0.321    0.000  4.075  0.067 
 C5 #12     F1 #9       3.746   -0.049    0.031   -0.080    0.000  3.604  0.052 
 C5 #12     F2 #10      2.923    0.240    0.642   -0.403    0.000  3.604  0.052 
 C5 #12     F3 #11      2.966    0.180    0.547   -0.367    0.000  3.604  0.052 
 N1 #13     S1 #1       3.917   -0.138    0.152   -0.290  -78.972  3.945  0.138 
 N1 #13     O1 #2       3.728   -0.071    0.075   -0.146   25.623  3.742  0.071 
 N1 #13     C4 #8       3.427    0.029    0.361   -0.332  -61.233  3.914  0.070 
 N1 #13     F1 #9       3.760   -0.050    0.028   -0.078   24.837  3.568  0.055 
 N1 #13     F2 #10      3.444   -0.053    0.087   -0.140   27.086  3.568  0.055 
 N1 #13     C5 #12      3.158    0.357    0.920   -0.563    0.000  3.914  0.070 
 C6 #14     S1 #1       4.658   -0.077    0.016   -0.094   39.069  3.968  0.135 
 C6 #14     C1 #3       3.989   -0.067    0.057   -0.125    9.518  3.938  0.068 
 C6 #14     C3 #5       2.964    1.523    2.566   -1.043   -5.094  4.075  0.067 
 C6 #14     C5 #12      4.536   -0.043    0.011   -0.054    0.000  3.938  0.068 
 C7 #15     C2 #4       3.368    0.211    0.670   -0.459    0.000  4.075  0.067 
 C7 #15     C3 #5       3.652   -0.011    0.261   -0.272    0.000  4.075  0.067 
 C8 #16     C2 #4       3.986   -0.066    0.088   -0.154    0.000  4.075  0.067 
 C8 #16     C3 #5       4.640   -0.045    0.012   -0.057    0.000  4.075  0.067 
 C8 #16     N1 #13      2.899    1.280    2.255   -0.975    0.000  3.914  0.070 
 C9 #17     C1 #3       4.101   -0.064    0.040   -0.104    0.000  3.938  0.068 
 C9 #17     C2 #4       3.379    0.196    0.646   -0.449    0.000  4.075  0.067 
 C9 #17     C3 #5       4.353   -0.058    0.028   -0.086    0.000  4.075  0.067 
 C9 #17     C4 #8       3.951   -0.068    0.065   -0.133    0.000  3.938  0.068 
 C9 #17     F1 #9       3.991   -0.039    0.014   -0.053    0.000  3.604  0.052 
 C9 #17     F2 #10      3.251   -0.015    0.187   -0.202    0.000  3.604  0.052 
 C9 #17     C6 #14      2.908    1.286    2.249   -0.963    0.000  3.938  0.068 
 C10 #18    C1 #3       3.195    0.312    0.839   -0.527   11.846  3.938  0.068 
 C10 #18    C3 #5       3.768   -0.044    0.178   -0.222   -4.021  4.075  0.067 
 C10 #18    C4 #8       3.502    0.000    0.291   -0.291   35.194  3.938  0.068 
 C10 #18    F1 #9       3.984   -0.039    0.014   -0.054  -10.330  3.604  0.052 
 C10 #18    F2 #10      2.938    0.218    0.608   -0.390  -13.948  3.604  0.052 
 C10 #18    C5 #12      3.431    0.039    0.372   -0.333    0.000  3.938  0.068 
 C10 #18    C7 #15      2.912    1.265    2.221   -0.956    0.000  3.938  0.068 
 H1 #19     O1 #2       3.470   -0.033    0.020   -0.053   -4.921  3.325  0.035 
 H1 #19     C1 #3       3.446   -0.026    0.049   -0.075    4.469  3.599  0.028 
 H1 #19     O2 #6       3.133   -0.025    0.085   -0.110   -7.629  3.368  0.034 
 H1 #19     O3 #7       2.964    0.009    0.167   -0.158   -8.056  3.368  0.034 
 H1 #19     N1 #13      2.823    0.208    0.477   -0.269  -10.898  3.563  0.030 
 H1 #19     C6 #14      2.781    0.289    0.587   -0.298    6.494  3.599  0.028 
 H1 #19     C7 #15      3.326   -0.018    0.075   -0.094    0.000  3.599  0.028 
 H2 #20     S1 #1       4.119   -0.037    0.011   -0.048    0.000  3.643  0.054 
 H2 #20     O1 #2       2.542    0.423    0.825   -0.402    0.000  3.325  0.035 
 H2 #20     C2 #4       3.516   -0.017    0.064   -0.081    0.000  3.793  0.025 
 H2 #20     C4 #8       2.811    0.247    0.526   -0.279    0.000  3.599  0.028 
 H2 #20     F2 #10      3.271   -0.031    0.012   -0.043    0.000  2.981  0.040 
 H2 #20     F3 #11      2.691   -0.012    0.144   -0.156    0.000  2.981  0.040 
 H3 #21     S1 #1       3.771   -0.052    0.035   -0.086    0.000  3.643  0.054 
 H3 #21     O1 #2       2.627    0.258    0.583   -0.325    0.000  3.325  0.035 
 H3 #21     C2 #4       2.767    0.543    0.921   -0.378    0.000  3.793  0.025 
 H3 #21     C3 #5       3.548   -0.019    0.057   -0.076    0.000  3.793  0.025 
 H3 #21     C4 #8       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H3 #21     N1 #13      3.274   -0.017    0.086   -0.103    0.000  3.563  0.030 
 H3 #21     C10 #18     3.817   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H4 #22     O1 #2       3.339   -0.035    0.033   -0.069    0.000  3.325  0.035 
 H4 #22     C2 #4       2.966    0.212    0.454   -0.242    0.000  3.793  0.025 
 H4 #22     C4 #8       2.837    0.213    0.475   -0.262    0.000  3.599  0.028 
 H4 #22     F2 #10      2.677   -0.008    0.153   -0.161    0.000  2.981  0.040 
 H4 #22     N1 #13      3.075    0.027    0.182   -0.155    0.000  3.563  0.030 
 H4 #22     C10 #18     2.888    0.158    0.392   -0.234    0.000  3.599  0.028 
 H5 #23     C2 #4       2.711    0.691    1.122   -0.431    0.000  3.793  0.025 
 H5 #23     C3 #5       2.663    0.842    1.324   -0.483    0.000  3.793  0.025 
 H5 #23     C8 #16      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H5 #23     C10 #18     3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H5 #23     H1 #19      2.188    0.423    0.735   -0.312    0.000  2.970  0.022 
 H6 #24     C2 #4       3.358    0.003    0.111   -0.109    0.000  3.793  0.025 
 H6 #24     C3 #5       3.921   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H6 #24     C8 #16      2.786    0.282    0.577   -0.295    0.000  3.599  0.028 
 H6 #24     C9 #17      3.257   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H6 #24     C10 #18     2.621    0.633    1.070   -0.437    0.000  3.599  0.028 
 H7 #25     N1 #13      3.410   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H7 #25     C9 #17      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H7 #25     C10 #18     3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H7 #25     H5 #23      2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H7 #25     H6 #24      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H8 #26     C2 #4       3.197    0.049    0.198   -0.149    0.000  3.793  0.025 
 H8 #26     C3 #5       3.213    0.042    0.187   -0.145    0.000  3.793  0.025 
 H8 #26     N1 #13      2.734    0.339    0.669   -0.331    0.000  3.563  0.030 
 H8 #26     C9 #17      2.853    0.194    0.448   -0.253    0.000  3.599  0.028 
 H8 #26     C10 #18     3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H8 #26     H1 #19      2.848   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H8 #26     H5 #23      2.511    0.039    0.168   -0.128    0.000  2.970  0.022 
 H8 #26     H6 #24      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #27     N1 #13      3.856   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H9 #27     C6 #14      3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H9 #27     C10 #18     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H9 #27     H7 #25      2.532    0.031    0.153   -0.122    0.000  2.970  0.022 
 H9 #27     H8 #26      2.437    0.079    0.235   -0.156    0.000  2.970  0.022 
 H10 #28    N1 #13      3.387   -0.026    0.056   -0.083    0.000  3.563  0.030 
 H10 #28    C6 #14      2.836    0.214    0.478   -0.263    0.000  3.599  0.028 
 H10 #28    C10 #18     2.834    0.217    0.481   -0.265    0.000  3.599  0.028 
 H10 #28    H6 #24      2.659   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H10 #28    H7 #25      2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 H10 #28    H8 #26      3.053   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H11 #29    C1 #3       3.778   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H11 #29    C2 #4       3.203    0.046    0.194   -0.147    0.000  3.793  0.025 
 H11 #29    C3 #5       4.043   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H11 #29    C4 #8       3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H11 #29    F1 #9       3.105   -0.038    0.024   -0.061    0.000  2.981  0.040 
 H11 #29    F2 #10      2.781   -0.030    0.096   -0.126    0.000  2.981  0.040 
 H11 #29    N1 #13      2.720    0.365    0.706   -0.342    0.000  3.563  0.030 
 H11 #29    C6 #14      3.358   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H11 #29    C7 #15      2.851    0.197    0.452   -0.255    0.000  3.599  0.028 
 H11 #29    H8 #26      2.738   -0.013    0.060   -0.073    0.000  2.970  0.022 
 H11 #29    H9 #27      2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H11 #29    H10 #28     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H12 #30    N1 #13      3.402   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H12 #30    C6 #14      3.882   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H12 #30    C7 #15      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H12 #30    H9 #27      2.530    0.032    0.154   -0.123    0.000  2.970  0.022 
 H12 #30    H10 #28     2.433    0.083    0.241   -0.158    0.000  2.970  0.022 
 H13 #31    C2 #4       3.375    0.000    0.105   -0.105    0.000  3.793  0.025 
 H13 #31    C6 #14      2.617    0.645    1.086   -0.441    0.000  3.599  0.028 
 H13 #31    C7 #15      3.251   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H13 #31    C8 #16      2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H13 #31    H6 #24      2.334    0.172    0.378   -0.206    0.000  2.970  0.022 
 H13 #31    H10 #28     2.649   -0.002    0.089   -0.091    0.000  2.970  0.022 
 H13 #31    H11 #29     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #31    H12 #30     2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 H14 #32    C1 #3       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H14 #32    C2 #4       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H14 #32    C4 #8       2.920    0.129    0.348   -0.218    0.000  3.599  0.028 
 H14 #32    F2 #10      2.155    0.984    1.635   -0.652    0.000  2.981  0.040 
 H14 #32    C5 #12      2.815    0.240    0.516   -0.276    0.000  3.599  0.028 
 H14 #32    C6 #14      3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H14 #32    C8 #16      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H14 #32    H4 #22      2.104    0.670    1.070   -0.400    0.000  2.970  0.022 
 H14 #32    H11 #29     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 H14 #32    H12 #30     2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIWKOP

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        69    O1 #2        32    C1 #3        37    C2 #4        37
 O2 #5         6    C3 #6        37    O3 #7         6    C4 #8        37
 C5 #9        37    H1 #10       29    H2 #11       29    H3 #12        5
 H4 #13        5    C1B #14      37    N1B #15      69    C2B #16      37
 O1B #17      32    C5B #18      37    O2B #19       6    C3B #20      37
 C4B #21      37    H4B #22       5    H1B #23      29    O3B #24       6
 H3B #25       5    H2B #26      29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPOX   O1 #2       OXN    C1 #3       CB     C2 #4       CB  
 O2 #5       OC=C   C3 #6       CB     O3 #7       OC=C   C4 #8       CB  
 C5 #9       CB     H1 #10      HOCC   H2 #11      HOCC   H3 #12      HC  
 H4 #13      HC     C1B #14     CB     N1B #15     NPOX   C2B #16     CB  
 O1B #17     OXN    C5B #18     CB     O2B #19     OC=C   C3B #20     CB  
 C4B #21     CB     H4B #22     HC     H1B #23     HOCC   O3B #24     OC=C
 H3B #25     HC     H2B #26     HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.571    O1 #2     -0.750    C1 #3      0.089    C2 #4      0.083
 O2 #5     -0.532    C3 #6      0.083    O3 #7     -0.532    C4 #8     -0.150
 C5 #9     -0.060    H1 #10     0.450    H2 #11     0.450    H3 #12     0.150
 H4 #13     0.150    C1B #14    0.089    N1B #15    0.571    C2B #16    0.083
 O1B #17   -0.750    C5B #18   -0.060    O2B #19   -0.532    C3B #20    0.083
 C4B #21   -0.150    H4B #22    0.150    H1B #23    0.450    O3B #24   -0.532
 H3B #25    0.150    H2B #26    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 O2 #5      0.000    C3 #6      0.000    O3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    C1B #14    0.000    N1B #15    0.000    C2B #16    0.000
 O1B #17    0.000    C5B #18    0.000    O2B #19    0.000    C3B #20    0.000
 C4B #21    0.000    H4B #22    0.000    H1B #23    0.000    O3B #24    0.000
 H3B #25    0.000    H2B #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     13.05414
 
 Bond Stretching          4.13250
 Angle Bending            5.43317
 Out-of-Plane Bending     0.01785
 Stretch-Bend            -1.48003
 Bond Torsion
     Rotatable Bonds      8.01688
     Ring Bonds           0.11725
     Total Torsion        8.13412
 Nonbonded
     vdW Repulsion       70.48884
     vdW Attraction     -34.26549
     Net vdW             36.22335
 Electrostatic          -39.40684
 
     RMS gradient =  3.33E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      O1 #2         69   32     0      1.278    1.261    0.017     0.130     6.098
 N1 #1      C1 #3         69   37     0      1.394    1.352    0.042     0.622     5.396
 N1 #1      C5 #9         69   37     0      1.395    1.352    0.043     0.657     5.396
 C1 #3      C2 #4         37   37     0      1.400    1.374    0.026     0.249     5.573
 C1 #3      C1B #14       37   37     1      1.451    1.436    0.015     0.079     5.178
 C2 #4      O2 #5         37    6     0      1.372    1.376   -0.004     0.007     5.614
 C2 #4      C3 #6         37   37     0      1.393    1.374    0.019     0.132     5.573
 O2 #5      H1 #10         6   29     0      0.979    0.973    0.006     0.017     7.839
 C3 #6      O3 #7         37    6     0      1.367    1.376   -0.009     0.033     5.614
 C3 #6      C4 #8         37   37     0      1.383    1.374    0.009     0.029     5.573
 O3 #7      H2 #11         6   29     0      0.974    0.973    0.001     0.000     7.839
 C4 #8      C5 #9         37   37     0      1.393    1.374    0.019     0.145     5.573
 C4 #8      H3 #12        37    5     0      1.084    1.084    0.000     0.000     5.306
 C5 #9      H4 #13        37    5     0      1.080    1.084   -0.004     0.006     5.306
 C1B #14    N1B #15       37   69     0      1.394    1.352    0.042     0.622     5.396
 C1B #14    C2B #16       37   37     0      1.400    1.374    0.026     0.249     5.573
 N1B #15    O1B #17       69   32     0      1.278    1.261    0.017     0.130     6.098
 N1B #15    C5B #18       69   37     0      1.395    1.352    0.043     0.657     5.396
 C2B #16    O2B #19       37    6     0      1.372    1.376   -0.004     0.007     5.614
 C2B #16    C3B #20       37   37     0      1.393    1.374    0.019     0.132     5.573
 C5B #18    C4B #21       37   37     0      1.393    1.374    0.019     0.145     5.573
 C5B #18    H4B #22       37    5     0      1.080    1.084   -0.004     0.006     5.306
 O2B #19    H1B #23        6   29     0      0.979    0.973    0.006     0.017     7.839
 C3B #20    C4B #21       37   37     0      1.383    1.374    0.009     0.029     5.573
 C3B #20    O3B #24       37    6     0      1.367    1.376   -0.009     0.033     5.614
 C4B #21    H3B #25       37    5     0      1.084    1.084    0.000     0.000     5.306
 O3B #24    H2B #26        6   29     0      0.974    0.973    0.001     0.000     7.839

      TOTAL BOND STRAIN ENERGY =     4.1325


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      C1    32   69   37    0     122.518    121.777      0.741      0.013      1.123
 O1   N1 #1      C5    32   69   37    0     118.603    121.777     -3.174      0.254      1.123
 C1   N1 #1      C5    37   69   37    0     118.870    116.447      2.423      0.155      1.223
 N1   C1 #3      C2    69   37   37    0     119.147    116.778      2.369      0.105      0.872
 N1   C1 #3      C1B   69   37   37    1     117.269    116.438      0.831      0.016      1.042
 C2   C1 #3      C1B   37   37   37    1     123.564    122.227      1.337      0.034      0.864
 C1   C2 #4      O2    37   37    6    0     120.423    116.495      3.928      0.318      0.968
 C1   C2 #4      C3    37   37   37    0     120.881    119.977      0.904      0.012      0.669
 O2   C2 #4      C3     6   37   37    0     118.696    116.495      2.201      0.101      0.968
 C2   O2 #5      H1    37    6   29    0     105.133    105.409     -0.276      0.001      0.726
 C2   C3 #6      O3    37   37    6    0     117.578    116.495      1.083      0.025      0.968
 C2   C3 #6      C4    37   37   37    0     120.565    119.977      0.588      0.005      0.669
 O3   C3 #6      C4     6   37   37    0     121.857    116.495      5.362      0.587      0.968
 C3   O3 #7      H2    37    6   29    0     108.878    105.409      3.469      0.187      0.726
 C3   C4 #8      C5    37   37   37    0     118.177    119.977     -1.800      0.048      0.669
 C3   C4 #8      H3    37   37    5    0     122.199    120.571      1.628      0.032      0.563
 C5   C4 #8      H3    37   37    5    0     119.623    120.571     -0.948      0.011      0.563
 N1   C5 #9      C4    69   37   37    0     122.359    116.778      5.581      0.572      0.872
 N1   C5 #9      H4    69   37    5    0     112.830    111.638      1.192      0.025      0.794
 C4   C5 #9      H4    37   37    5    0     124.811    120.571      4.240      0.215      0.563
 C1   C1B #14    N1B   37   37   69    1     117.269    116.438      0.831      0.016      1.042
 C1   C1B #14    C2B   37   37   37    1     123.564    122.227      1.337      0.034      0.864
 N1B  C1B #14    C2B   69   37   37    0     119.146    116.778      2.368      0.105      0.872
 C1B  N1B #15    O1B   37   69   32    0     122.517    121.777      0.740      0.013      1.123
 C1B  N1B #15    C5B   37   69   37    0     118.870    116.447      2.423      0.155      1.223
 O1B  N1B #15    C5B   32   69   37    0     118.604    121.777     -3.173      0.253      1.123
 C1B  C2B #16    O2B   37   37    6    0     120.423    116.495      3.928      0.318      0.968
 C1B  C2B #16    C3B   37   37   37    0     120.881    119.977      0.904      0.012      0.669
 O2B  C2B #16    C3B    6   37   37    0     118.695    116.495      2.200      0.101      0.968
 N1B  C5B #18    C4B   69   37   37    0     122.358    116.778      5.580      0.572      0.872
 N1B  C5B #18    H4B   69   37    5    0     112.829    111.638      1.191      0.025      0.794
 C4B  C5B #18    H4B   37   37    5    0     124.812    120.571      4.241      0.215      0.563
 C2B  O2B #19    H1B   37    6   29    0     105.133    105.409     -0.276      0.001      0.726
 C2B  C3B #20    C4B   37   37   37    0     120.565    119.977      0.588      0.005      0.669
 C2B  C3B #20    O3B   37   37    6    0     117.578    116.495      1.083      0.025      0.968
 C4B  C3B #20    O3B   37   37    6    0     121.857    116.495      5.362      0.587      0.968
 C5B  C4B #21    C3B   37   37   37    0     118.178    119.977     -1.799      0.048      0.669
 C5B  C4B #21    H3B   37   37    5    0     119.623    120.571     -0.948      0.011      0.563
 C3B  C4B #21    H3B   37   37    5    0     122.199    120.571      1.628      0.032      0.563
 C3B  O3B #24    H2B   37    6   29    0     108.879    105.409      3.470      0.187      0.726

     TOTAL ANGLE STRAIN ENERGY =     5.4332


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #1      C1    32   69   37    0     122.518      0.741      0.017      0.033      1.018
 C1   N1 #1      O1    37   69   32    0     122.518      0.741      0.042      0.032      0.418
 O1   N1 #1      C5    32   69   37    0     118.603     -3.174      0.017     -0.142      1.018
 C5   N1 #1      O1    37   69   32    0     118.603     -3.174      0.043     -0.143      0.418
 C1   N1 #1      C5    37   69   37    0     118.870      2.423      0.042     -0.043     -0.169
 C5   N1 #1      C1    37   69   37    0     118.870      2.423      0.043     -0.044     -0.169
 N1   C1 #3      C2    69   37   37    0     119.147      2.369      0.042     -0.138     -0.555
 C2   C1 #3      N1    37   37   69    0     119.147      2.369      0.026     -0.037     -0.244
 N1   C1 #3      C1B   69   37   37    1     117.269      0.831      0.042      0.026      0.300
 C1B  C1 #3      N1    37   37   69    1     117.269      0.831      0.015      0.009      0.300
 C2   C1 #3      C1B   37   37   37    1     123.564      1.337      0.026      0.026      0.300
 C1B  C1 #3      C2    37   37   37    1     123.564      1.337      0.015      0.015      0.300
 C1   C2 #4      O2    37   37    6    0     120.423      3.928      0.026      0.085      0.339
 O2   C2 #4      C1     6   37   37    0     120.423      3.928     -0.004     -0.033      0.830
 C1   C2 #4      C3    37   37   37    0     120.881      0.904      0.026     -0.024     -0.411
 C3   C2 #4      C1    37   37   37    0     120.881      0.904      0.019     -0.017     -0.411
 O2   C2 #4      C3     6   37   37    0     118.696      2.201     -0.004     -0.019      0.830
 C3   C2 #4      O2    37   37    6    0     118.696      2.201      0.019      0.035      0.339
 C2   O2 #5      H1    37    6   29    0     105.133     -0.276     -0.004      0.001      0.241
 H1   O2 #5      C2    29    6   37    0     105.133     -0.276      0.006      0.000      0.130
 C2   C3 #6      O3    37   37    6    0     117.578      1.083      0.019      0.017      0.339
 O3   C3 #6      C2     6   37   37    0     117.578      1.083     -0.009     -0.020      0.830
 C2   C3 #6      C4    37   37   37    0     120.565      0.588      0.019     -0.011     -0.411
 C4   C3 #6      C2    37   37   37    0     120.565      0.588      0.009     -0.005     -0.411
 O3   C3 #6      C4     6   37   37    0     121.857      5.362     -0.009     -0.100      0.830
 C4   C3 #6      O3    37   37    6    0     121.857      5.362      0.009      0.039      0.339
 C3   O3 #7      H2    37    6   29    0     108.878      3.469     -0.009     -0.019      0.241
 H2   O3 #7      C3    29    6   37    0     108.878      3.469      0.001      0.001      0.130
 C3   C4 #8      C5    37   37   37    0     118.177     -1.800      0.009      0.016     -0.411
 C5   C4 #8      C3    37   37   37    0     118.177     -1.800      0.019      0.036     -0.411
 C3   C4 #8      H3    37   37    5    0     122.199      1.628      0.009      0.009      0.250
 H3   C4 #8      C3     5   37   37    0     122.199      1.628      0.000      0.000      0.279
 C5   C4 #8      H3    37   37    5    0     119.623     -0.948      0.019     -0.012      0.250
 H3   C4 #8      C5     5   37   37    0     119.623     -0.948      0.000      0.000      0.279
 N1   C5 #9      C4    69   37   37    0     122.359      5.581      0.043     -0.334     -0.555
 C4   C5 #9      N1    37   37   69    0     122.359      5.581      0.019     -0.066     -0.244
 N1   C5 #9      H4    69   37    5    0     112.830      1.192      0.043      0.050      0.391
 H4   C5 #9      N1     5   37   69    0     112.830      1.192     -0.004     -0.003      0.273
 C4   C5 #9      H4    37   37    5    0     124.811      4.240      0.019      0.052      0.250
 H4   C5 #9      C4     5   37   37    0     124.811      4.240     -0.004     -0.012      0.279
 C1   C1B #14    N1B   37   37   69    1     117.269      0.831      0.015      0.009      0.300
 N1B  C1B #14    C1    69   37   37    1     117.269      0.831      0.042      0.026      0.300
 C1   C1B #14    C2B   37   37   37    1     123.564      1.337      0.015      0.015      0.300
 C2B  C1B #14    C1    37   37   37    1     123.564      1.337      0.026      0.026      0.300
 N1B  C1B #14    C2B   69   37   37    0     119.146      2.368      0.042     -0.138     -0.555
 C2B  C1B #14    N1B   37   37   69    0     119.146      2.368      0.026     -0.037     -0.244
 C1B  N1B #15    O1B   37   69   32    0     122.517      0.740      0.042      0.032      0.418
 O1B  N1B #15    C1B   32   69   37    0     122.517      0.740      0.017      0.033      1.018
 C1B  N1B #15    C5B   37   69   37    0     118.870      2.423      0.042     -0.043     -0.169
 C5B  N1B #15    C1B   37   69   37    0     118.870      2.423      0.043     -0.044     -0.169
 O1B  N1B #15    C5B   32   69   37    0     118.604     -3.173      0.017     -0.142      1.018
 C5B  N1B #15    O1B   37   69   32    0     118.604     -3.173      0.043     -0.143      0.418
 C1B  C2B #16    O2B   37   37    6    0     120.423      3.928      0.026      0.085      0.339
 O2B  C2B #16    C1B    6   37   37    0     120.423      3.928     -0.004     -0.033      0.830
 C1B  C2B #16    C3B   37   37   37    0     120.881      0.904      0.026     -0.024     -0.411
 C3B  C2B #16    C1B   37   37   37    0     120.881      0.904      0.019     -0.017     -0.411
 O2B  C2B #16    C3B    6   37   37    0     118.695      2.200     -0.004     -0.019      0.830
 C3B  C2B #16    O2B   37   37    6    0     118.695      2.200      0.019      0.035      0.339
 N1B  C5B #18    C4B   69   37   37    0     122.358      5.580      0.043     -0.334     -0.555
 C4B  C5B #18    N1B   37   37   69    0     122.358      5.580      0.019     -0.066     -0.244
 N1B  C5B #18    H4B   69   37    5    0     112.829      1.191      0.043      0.050      0.391
 H4B  C5B #18    N1B    5   37   69    0     112.829      1.191     -0.004     -0.003      0.273
 C4B  C5B #18    H4B   37   37    5    0     124.812      4.241      0.019      0.052      0.250
 H4B  C5B #18    C4B    5   37   37    0     124.812      4.241     -0.004     -0.012      0.279
 C2B  O2B #19    H1B   37    6   29    0     105.133     -0.276     -0.004      0.001      0.241
 H1B  O2B #19    C2B   29    6   37    0     105.133     -0.276      0.006      0.000      0.130
 C2B  C3B #20    C4B   37   37   37    0     120.565      0.588      0.019     -0.011     -0.411
 C4B  C3B #20    C2B   37   37   37    0     120.565      0.588      0.009     -0.005     -0.411
 C2B  C3B #20    O3B   37   37    6    0     117.578      1.083      0.019      0.017      0.339
 O3B  C3B #20    C2B    6   37   37    0     117.578      1.083     -0.009     -0.020      0.830
 C4B  C3B #20    O3B   37   37    6    0     121.857      5.362      0.009      0.039      0.339
 O3B  C3B #20    C4B    6   37   37    0     121.857      5.362     -0.009     -0.100      0.830
 C5B  C4B #21    C3B   37   37   37    0     118.178     -1.799      0.019      0.036     -0.411
 C3B  C4B #21    C5B   37   37   37    0     118.178     -1.799      0.009      0.016     -0.411
 C5B  C4B #21    H3B   37   37    5    0     119.623     -0.948      0.019     -0.012      0.250
 H3B  C4B #21    C5B    5   37   37    0     119.623     -0.948      0.000      0.000      0.279
 C3B  C4B #21    H3B   37   37    5    0     122.199      1.628      0.009      0.009      0.250
 H3B  C4B #21    C3B    5   37   37    0     122.199      1.628      0.000      0.000      0.279
 C3B  O3B #24    H2B   37    6   29    0     108.879      3.470     -0.009     -0.019      0.241
 H2B  O3B #24    C3B   29    6   37    0     108.879      3.470      0.001      0.001      0.130

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.4800


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C1   C5 #9         32 69 37 37         0.968       0.001      0.067
 O1   N1   C5   C1 #3         32 69 37 37        -0.929       0.001      0.067
 C1   N1   C5   O1 #2         37 69 37 32         0.932       0.001      0.067
 N1   C1   C2   C1B #14       69 37 37 37         1.419       0.002      0.035
 N1   C1   C1B  C2 #4         69 37 37 37        -1.394       0.001      0.035
 C2   C1   C1B  N1 #1         37 37 37 69         1.487       0.002      0.035
 C1   C2   O2   C3 #6         37 37  6 37        -0.264       0.000      0.048
 C1   C2   C3   O2 #5         37 37 37  6         0.265       0.000      0.048
 O2   C2   C3   C1 #3          6 37 37 37        -0.259       0.000      0.048
 C2   C3   O3   C4 #8         37 37  6 37        -0.127       0.000      0.048
 C2   C3   C4   O3 #7         37 37 37  6         0.131       0.000      0.048
 O3   C3   C4   C2 #4          6 37 37 37        -0.132       0.000      0.048
 C3   C4   C5   H3 #12        37 37 37  5        -0.062       0.000      0.015
 C3   C4   H3   C5 #9         37 37  5 37         0.065       0.000      0.015
 C5   C4   H3   C3 #6         37 37  5 37        -0.063       0.000      0.015
 N1   C5   C4   H4 #13        69 37 37  5         0.000       0.000      0.016
 N1   C5   H4   C4 #8         69 37  5 37         0.000       0.000      0.016
 C4   C5   H4   N1 #1         37 37  5 69         0.000       0.000      0.016
 C1   C1B  N1B  C2B #16       37 37 69 37         1.394       0.001      0.035
 C1   C1B  C2B  N1B #15       37 37 37 69        -1.487       0.002      0.035
 N1B  C1B  C2B  C1 #3         69 37 37 37         1.419       0.002      0.035
 C1B  N1B  O1B  C5B #18       37 69 32 37        -0.967       0.001      0.067
 C1B  N1B  C5B  O1B #17       37 69 37 32         0.931       0.001      0.067
 O1B  N1B  C5B  C1B #14       32 69 37 37        -0.929       0.001      0.067
 C1B  C2B  O2B  C3B #20       37 37  6 37        -0.264       0.000      0.048
 C1B  C2B  C3B  O2B #19       37 37 37  6         0.265       0.000      0.048
 O2B  C2B  C3B  C1B #14        6 37 37 37        -0.259       0.000      0.048
 N1B  C5B  C4B  H4B #22       69 37 37  5         0.000       0.000      0.016
 N1B  C5B  H4B  C4B #21       69 37  5 37         0.000       0.000      0.016
 C4B  C5B  H4B  N1B #15       37 37  5 69         0.000       0.000      0.016
 C2B  C3B  C4B  O3B #24       37 37 37  6         0.130       0.000      0.048
 C2B  C3B  O3B  C4B #21       37 37  6 37        -0.126       0.000      0.048
 C4B  C3B  O3B  C2B #16       37 37  6 37         0.132       0.000      0.048
 C5B  C4B  C3B  H3B #25       37 37 37  5         0.062       0.000      0.015
 C5B  C4B  H3B  C3B #20       37 37  5 37        -0.063       0.000      0.015
 C3B  C4B  H3B  C5B #18       37 37  5 37         0.065       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0178


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      C2 #4      O2       69  37  37   6     0     179.911     0.000   0.000   7.000   0.000
 N1   C1 #3      C2 #4      C3       69  37  37  37     0      -0.397     0.000   0.000   7.000   0.000
 N1   C1 #3      C1B #14    N1B      69  37  37  69     1      86.143     1.991   0.000   2.000   0.000
 N1   C1 #3      C1B #14    C2B      69  37  37  37     1     -92.184     1.997   0.000   2.000   0.000
 N1   C5 #9      C4 #8      C3       69  37  37  37     0      -0.160     0.000   0.000   7.000   0.000
 N1   C5 #9      C4 #8      H3       69  37  37   5     0     179.912     0.000   0.000   7.000   0.000
 O1   N1 #1      C1 #3      C2       32  69  37  37     0    -178.461     0.005   0.000   7.000   0.000
 O1   N1 #1      C1 #3      C1B      32  69  37  37     0       3.135     0.021   0.000   7.000   0.000
 O1   N1 #1      C5 #9      C4       32  69  37  37     0     178.777     0.003   0.000   7.000   0.000
 O1   N1 #1      C5 #9      H4       32  69  37   5     0      -1.190     0.003   0.000   7.000   0.000
 C1   N1 #1      C5 #9      C4       37  69  37  37     0      -0.162     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #9      H4       37  69  37   5     0     179.872     0.000   0.000   7.000   0.000
 C1   C2 #4      O2 #5      H1       37  37   6  29     0     177.971     0.004   0.000   2.801   0.000
 C1   C2 #4      C3 #6      O3       37  37  37   6     0    -179.780     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #6      C4       37  37  37  37     0       0.072     0.000   0.000   7.000   0.000
 C1   C1B #14    N1B #15    O1B      37  37  69  32     0       3.135     0.021   0.000   7.000   0.000
 C1   C1B #14    N1B #15    C5B      37  37  69  37     0    -177.969     0.009   0.000   7.000   0.000
 C1   C1B #14    C2B #16    O2B      37  37  37   6     0      -1.792     0.007   0.000   7.000   0.000
 C1   C1B #14    C2B #16    C3B      37  37  37  37     0     177.901     0.009   0.000   7.000   0.000
 C2   C1 #3      N1 #1      C5       37  37  69  37     0       0.434     0.000   0.000   7.000   0.000
 C2   C1 #3      C1B #14    N1B      37  37  37  69     1     -92.184     1.997   0.000   2.000   0.000
 C2   C1 #3      C1B #14    C2B      37  37  37  37     1      89.489     2.000   0.000   2.000   0.000
 C2   C3 #6      O3 #7      H2       37  37   6  29     0     177.518     0.005   0.000   2.801   0.000
 C2   C3 #6      C4 #8      C5       37  37  37  37     0       0.203     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #8      H3       37  37  37   5     0    -179.870     0.000   0.000   7.000   0.000
 O2   C2 #4      C1 #3      C1B       6  37  37  37     0      -1.792     0.007   0.000   7.000   0.000
 O2   C2 #4      C3 #6      O3        6  37  37   6     0      -0.083     0.000   0.000   7.000   0.000
 O2   C2 #4      C3 #6      C4        6  37  37  37     0     179.770     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C1B      37  37  37  37     0     177.901     0.009   0.000   7.000   0.000
 C3   C2 #4      O2 #5      H1       37  37   6  29     0      -1.728     0.003   0.000   2.801   0.000
 C3   C4 #8      C5 #9      H4       37  37  37   5     0     179.803     0.000   0.000   7.000   0.000
 O3   C3 #6      C4 #8      C5        6  37  37  37     0    -179.950     0.000   0.000   7.000   0.000
 O3   C3 #6      C4 #8      H3        6  37  37   5     0      -0.024     0.000   0.000   7.000   0.000
 C4   C3 #6      O3 #7      H2       37  37   6  29     0      -2.332     0.005   0.000   2.801   0.000
 C5   N1 #1      C1 #3      C1B      37  69  37  37     0    -177.970     0.009   0.000   7.000   0.000
 H3   C4 #8      C5 #9      H4        5  37  37   5     0      -0.126     0.000   0.000   7.000   0.000
 C1B  N1B #15    C5B #18    C4B      37  69  37  37     0      -0.163     0.000   0.000   7.000   0.000
 C1B  N1B #15    C5B #18    H4B      37  69  37   5     0     179.872     0.000   0.000   7.000   0.000
 C1B  C2B #16    O2B #19    H1B      37  37   6  29     0     177.972     0.004   0.000   2.801   0.000
 C1B  C2B #16    C3B #20    C4B      37  37  37  37     0       0.072     0.000   0.000   7.000   0.000
 C1B  C2B #16    C3B #20    O3B      37  37  37   6     0    -179.781     0.000   0.000   7.000   0.000
 N1B  C1B #14    C2B #16    O2B      69  37  37   6     0     179.911     0.000   0.000   7.000   0.000
 N1B  C1B #14    C2B #16    C3B      69  37  37  37     0      -0.397     0.000   0.000   7.000   0.000
 N1B  C5B #18    C4B #21    C3B      69  37  37  37     0      -0.159     0.000   0.000   7.000   0.000
 N1B  C5B #18    C4B #21    H3B      69  37  37   5     0     179.912     0.000   0.000   7.000   0.000
 C2B  C1B #14    N1B #15    O1B      37  37  69  32     0    -178.461     0.005   0.000   7.000   0.000
 C2B  C1B #14    N1B #15    C5B      37  37  69  37     0       0.434     0.000   0.000   7.000   0.000
 C2B  C3B #20    C4B #21    C5B      37  37  37  37     0       0.203     0.000   0.000   7.000   0.000
 C2B  C3B #20    C4B #21    H3B      37  37  37   5     0    -179.870     0.000   0.000   7.000   0.000
 C2B  C3B #20    O3B #24    H2B      37  37   6  29     0     177.518     0.005   0.000   2.801   0.000
 O1B  N1B #15    C5B #18    C4B      32  69  37  37     0     178.777     0.003   0.000   7.000   0.000
 O1B  N1B #15    C5B #18    H4B      32  69  37   5     0      -1.189     0.003   0.000   7.000   0.000
 C5B  C4B #21    C3B #20    O3B      37  37  37   6     0    -179.950     0.000   0.000   7.000   0.000
 O2B  C2B #16    C3B #20    C4B       6  37  37  37     0     179.770     0.000   0.000   7.000   0.000
 O2B  C2B #16    C3B #20    O3B       6  37  37   6     0      -0.083     0.000   0.000   7.000   0.000
 C3B  C2B #16    O2B #19    H1B      37  37   6  29     0      -1.728     0.003   0.000   2.801   0.000
 C3B  C4B #21    C5B #18    H4B      37  37  37   5     0     179.803     0.000   0.000   7.000   0.000
 C4B  C3B #20    O3B #24    H2B      37  37   6  29     0      -2.333     0.005   0.000   2.801   0.000
 H4B  C5B #18    C4B #21    H3B       5  37  37   5     0      -0.126     0.000   0.000   7.000   0.000
 O3B  C3B #20    C4B #21    H3B       6  37  37   5     0      -0.023     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.1341


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     4.833    36.223    70.489   -34.265   -39.407     8.017

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #2       3.595   -0.027    0.212   -0.240   -4.228  3.955  0.064 
 O2 #5      N1 #1       3.668   -0.072    0.084   -0.156  -20.370  3.712  0.072 
 C3 #6      N1 #1       2.793    2.678    4.121   -1.444    4.127  4.035  0.067 
 C3 #6      O1 #2       4.070   -0.062    0.044   -0.107   -4.987  3.955  0.064 
 O3 #7      N1 #1       4.159   -0.052    0.016   -0.068  -23.989  3.712  0.072 
 O3 #7      C1 #3       3.654   -0.044    0.160   -0.204   -3.205  3.936  0.063 
 O3 #7      O2 #5       2.684    1.100    2.046   -0.947   25.829  3.558  0.076 
 C4 #8      O1 #2       3.587   -0.025    0.218   -0.243    7.704  3.955  0.064 
 C4 #8      C1 #3       2.814    3.704    5.478   -1.773   -1.167  4.193  0.068 
 C4 #8      O2 #5       3.649   -0.043    0.162   -0.205    5.378  3.936  0.063 
 C5 #9      C2 #4       2.749    4.638    6.695   -2.057   -0.444  4.193  0.068 
 C5 #9      O2 #5       4.121   -0.058    0.035   -0.093    2.565  3.936  0.063 
 C5 #9      O3 #7       3.652   -0.044    0.160   -0.204    2.167  3.936  0.063 
 H1 #10     C1 #3       3.176   -0.023    0.075   -0.098    3.110  3.403  0.031 
 H1 #10     C3 #6       2.313    1.508    2.264   -0.756    3.913  3.403  0.031 
 H1 #10     O3 #7       2.089    0.034    0.146   -0.112  -37.202  2.469  0.019 
 H1 #10     C4 #8       3.692   -0.026    0.011   -0.037   -5.990  3.403  0.031 
 H2 #11     C2 #4       3.171   -0.023    0.076   -0.099    2.870  3.403  0.031 
 H2 #11     C4 #8       2.425    0.908    1.467   -0.559   -6.791  3.403  0.031 
 H3 #12     N1 #1       3.414   -0.029    0.046   -0.075    6.157  3.526  0.030 
 H3 #12     C1 #3       3.898   -0.024    0.017   -0.041    1.129  3.793  0.025 
 H3 #12     C2 #4       3.406   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H3 #12     O3 #7       2.693    0.168    0.446   -0.278   -7.252  3.325  0.035 
 H3 #12     H2 #11      2.295    0.076    0.227   -0.151    9.560  2.792  0.021 
 H4 #13     O1 #2       2.429    0.869    1.438   -0.569  -11.300  3.368  0.034 
 H4 #13     C1 #3       3.331    0.008    0.123   -0.115    0.989  3.793  0.025 
 H4 #13     C2 #4       3.825   -0.024    0.022   -0.047    1.061  3.793  0.025 
 H4 #13     C3 #6       3.395   -0.003    0.098   -0.101    0.895  3.793  0.025 
 H4 #13     H3 #12      2.547    0.025    0.143   -0.117    2.158  2.970  0.022 
 C1B #14    O1 #2       2.755    2.404    3.733   -1.330   -5.961  3.955  0.064 
 C1B #14    O2 #5       2.897    1.241    2.152   -0.911   -4.028  3.936  0.063 
 C1B #14    C3 #6       3.779   -0.019    0.248   -0.267    0.480  4.193  0.068 
 C1B #14    C4 #8       4.263   -0.067    0.055   -0.122   -1.034  4.193  0.068 
 C1B #14    C5 #9       3.710    0.008    0.309   -0.301   -0.359  4.193  0.068 
 N1B #15    N1 #1       3.210    0.177    0.640   -0.463   24.909  3.840  0.072 
 N1B #15    O1 #2       3.337   -0.006    0.299   -0.305  -41.990  3.738  0.073 
 N1B #15    C2 #4       3.347    0.197    0.650   -0.453    3.454  4.035  0.067 
 N1B #15    O2 #5       3.567   -0.067    0.119   -0.187  -27.914  3.712  0.072 
 N1B #15    C3 #6       4.565   -0.046    0.013   -0.060    3.390  4.035  0.067 
 N1B #15    C5 #9       4.454   -0.052    0.019   -0.070   -2.547  4.035  0.067 
 C2B #16    N1 #1       3.347    0.197    0.650   -0.453    3.454  4.035  0.067 
 C2B #16    O1 #2       3.443    0.039    0.356   -0.317   -5.882  3.955  0.064 
 C2B #16    C2 #4       3.418    0.285    0.796   -0.511    0.489  4.193  0.068 
 C2B #16    O2 #5       3.567   -0.024    0.214   -0.238   -4.033  3.936  0.063 
 C2B #16    C3 #6       4.681   -0.050    0.016   -0.066    0.478  4.193  0.068 
 C2B #16    C5 #9       4.618   -0.053    0.019   -0.072   -0.355  4.193  0.068 
 O1B #17    N1 #1       3.337   -0.006    0.299   -0.305  -41.991  3.738  0.073 
 O1B #17    O1 #2       3.589   -0.076    0.085   -0.161   51.325  3.620  0.076 
 O1B #17    C1 #3       2.755    2.404    3.734   -1.330   -5.961  3.955  0.064 
 O1B #17    C2 #4       3.443    0.039    0.356   -0.317   -5.882  3.955  0.064 
 O1B #17    O2 #5       3.767   -0.070    0.041   -0.111   34.743  3.590  0.076 
 O1B #17    C3 #6       4.429   -0.046    0.015   -0.061   -4.588  3.955  0.064 
 O1B #17    C5 #9       4.334   -0.051    0.020   -0.071    3.437  3.955  0.064 
 O1B #17    C2B #16     3.595   -0.027    0.212   -0.240   -4.228  3.955  0.064 
 C5B #18    N1 #1       4.454   -0.052    0.019   -0.070   -2.547  4.035  0.067 
 C5B #18    O1 #2       4.334   -0.051    0.020   -0.071    3.437  3.955  0.064 
 C5B #18    C1 #3       3.710    0.008    0.309   -0.301   -0.359  4.193  0.068 
 C5B #18    C2 #4       4.618   -0.053    0.019   -0.072   -0.355  4.193  0.068 
 C5B #18    C2B #16     2.749    4.638    6.695   -2.057   -0.444  4.193  0.068 
 O2B #19    N1 #1       3.567   -0.067    0.119   -0.187  -27.914  3.712  0.072 
 O2B #19    O1 #2       3.767   -0.070    0.041   -0.111   34.743  3.590  0.076 
 O2B #19    C1 #3       2.897    1.241    2.152   -0.911   -4.028  3.936  0.063 
 O2B #19    C2 #4       3.567   -0.024    0.214   -0.238   -4.033  3.936  0.063 
 O2B #19    O2 #5       3.779   -0.068    0.035   -0.103   24.593  3.558  0.076 
 O2B #19    N1B #15     3.668   -0.072    0.084   -0.156  -20.370  3.712  0.072 
 O2B #19    C5B #18     4.121   -0.058    0.035   -0.093    2.565  3.936  0.063 
 C3B #20    N1 #1       4.565   -0.046    0.013   -0.060    3.390  4.035  0.067 
 C3B #20    O1 #2       4.429   -0.046    0.015   -0.061   -4.588  3.955  0.064 
 C3B #20    C1 #3       3.779   -0.019    0.248   -0.267    0.480  4.193  0.068 
 C3B #20    C2 #4       4.681   -0.050    0.016   -0.066    0.478  4.193  0.068 
 C3B #20    N1B #15     2.793    2.678    4.121   -1.444    4.127  4.035  0.067 
 C3B #20    O1B #17     4.070   -0.062    0.044   -0.107   -4.987  3.955  0.064 
 C4B #21    C1 #3       4.263   -0.067    0.055   -0.122   -1.034  4.193  0.068 
 C4B #21    C1B #14     2.814    3.704    5.478   -1.773   -1.167  4.193  0.068 
 C4B #21    O1B #17     3.587   -0.025    0.218   -0.243    7.704  3.955  0.064 
 C4B #21    O2B #19     3.649   -0.043    0.162   -0.205    5.378  3.936  0.063 
 H4B #22    C1B #14     3.331    0.008    0.123   -0.115    0.989  3.793  0.025 
 H4B #22    C2B #16     3.825   -0.024    0.022   -0.047    1.061  3.793  0.025 
 H4B #22    O1B #17     2.429    0.869    1.438   -0.569  -11.300  3.368  0.034 
 H4B #22    C3B #20     3.395   -0.003    0.098   -0.101    0.895  3.793  0.025 
 H1B #23    C1B #14     3.176   -0.023    0.075   -0.098    3.110  3.403  0.031 
 H1B #23    C3B #20     2.313    1.508    2.264   -0.756    3.913  3.403  0.031 
 H1B #23    C4B #21     3.692   -0.026    0.011   -0.037   -5.990  3.403  0.031 
 O3B #24    C1B #14     3.654   -0.044    0.160   -0.204   -3.205  3.936  0.063 
 O3B #24    N1B #15     4.159   -0.052    0.016   -0.068  -23.988  3.712  0.072 
 O3B #24    C5B #18     3.652   -0.044    0.160   -0.204    2.167  3.936  0.063 
 O3B #24    O2B #19     2.684    1.100    2.046   -0.947   25.829  3.558  0.076 
 O3B #24    H1B #23     2.089    0.034    0.146   -0.112  -37.202  2.469  0.019 
 H3B #25    C1B #14     3.898   -0.024    0.017   -0.041    1.129  3.793  0.025 
 H3B #25    N1B #15     3.414   -0.029    0.046   -0.075    6.157  3.526  0.030 
 H3B #25    C2B #16     3.406   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H3B #25    H4B #22     2.547    0.025    0.143   -0.117    2.158  2.970  0.022 
 H3B #25    O3B #24     2.693    0.168    0.446   -0.277   -7.252  3.325  0.035 
 H2B #26    C2B #16     3.171   -0.023    0.076   -0.099    2.870  3.403  0.031 
 H2B #26    C4B #21     2.425    0.908    1.466   -0.559   -6.791  3.403  0.031 
 H2B #26    H3B #25     2.295    0.076    0.227   -0.151    9.560  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIXBAT

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         3    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9         2    C10 #10       4    C11 #11       1    N1 #12        9
 N2 #13       40    N3 #14       42    O1 #15        6    O2 #16        6
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25       29    H10 #26      28    H11 #27      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=N    C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       C=C    C10 #10     CSP    C11 #11     CR     N1 #12      N=C 
 N2 #13      NC=C   N3 #14      NSP    O1 #15      OC=C   O2 #16      OC=C
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HOCC   H10 #26     HNCC   H11 #27     HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.236    C2 #2      0.304    C3 #3      0.086    C4 #4     -0.150
 C5 #5     -0.150    C6 #6      0.083    C7 #7     -0.150    C8 #8     -0.150
 C9 #9      0.177    C10 #10    0.492    C11 #11    0.280    N1 #12    -0.621
 N2 #13    -0.900    N3 #14    -0.557    O1 #15    -0.357    O2 #16    -0.532
 H1 #17     0.060    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.450    H10 #26    0.400    H11 #27    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N1 #12     0.000
 N2 #13     0.000    N3 #14     0.000    O1 #15     0.000    O2 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     58.99277
 
 Bond Stretching          2.44095
 Angle Bending            5.18959
 Out-of-Plane Bending    -1.27270
 Stretch-Bend            -0.01271
 Bond Torsion
     Rotatable Bonds     10.00375
     Ring Bonds           0.00084
     Total Torsion       10.00460
 Nonbonded
     vdW Repulsion       53.74466
     vdW Attraction     -26.10985
     Net vdW             27.63481
 Electrostatic           15.00822
 
     RMS gradient =  2.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C9 #9          2    2     0      1.356    1.333    0.023     0.337     9.505
 C1 #1      C10 #10        2    4     1      1.438    1.415    0.023     0.200     5.657
 C1 #1      N1 #12         2    9     1      1.388    1.360    0.028     0.345     6.385
 C2 #2      C3 #3          3   37     1      1.477    1.457    0.020     0.125     4.488
 C2 #2      N1 #12         3    9     0      1.297    1.290    0.007     0.035    10.077
 C2 #2      H1 #17         3    5     0      1.107    1.101    0.006     0.014     4.650
 C3 #3      C4 #4         37   37     0      1.398    1.374    0.024     0.224     5.573
 C3 #3      C8 #8         37   37     0      1.399    1.374    0.025     0.243     5.573
 C4 #4      C5 #5         37   37     0      1.395    1.374    0.021     0.177     5.573
 C4 #4      H2 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.391    1.374    0.017     0.113     5.573
 C5 #5      H3 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #6      C7 #7         37   37     0      1.393    1.374    0.019     0.133     5.573
 C6 #6      O2 #16        37    6     0      1.363    1.376   -0.013     0.070     5.614
 C7 #7      C8 #8         37   37     0      1.397    1.374    0.023     0.210     5.573
 C7 #7      H4 #20        37    5     0      1.086    1.084    0.002     0.001     5.306
 C8 #8      H5 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #9      N2 #13         2   40     0      1.387    1.370    0.017     0.122     6.110
 C9 #9      O1 #15         2    6     0      1.382    1.373    0.009     0.029     5.520
 C10 #10    N3 #14         4   42     0      1.162    1.160    0.002     0.006    16.582
 C11 #11    O1 #15         1    6     0      1.427    1.418    0.009     0.030     5.047
 C11 #11    H6 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H7 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #11    H8 #24         1    5     0      1.094    1.093    0.001     0.000     4.766
 N2 #13     H10 #26       40   28     0      1.017    1.018   -0.001     0.000     6.576
 N2 #13     H11 #27       40   28     0      1.023    1.018    0.005     0.010     6.576
 O2 #16     H9 #25         6   29     0      0.971    0.973   -0.002     0.002     7.839

      TOTAL BOND STRAIN ENERGY =     2.4410


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C9   C1 #1      C10    2    2    4    1     120.075    121.053     -0.978      0.019      0.902
 C9   C1 #1      N1     2    2    9    1     120.022    123.536     -3.514      0.266      0.960
 C10  C1 #1      N1     4    2    9    2     119.855    120.845     -0.990      0.021      0.973
 C3   C2 #2      N1    37    3    9    1     121.830    119.569      2.261      0.110      0.997
 C3   C2 #2      H1    37    3    5    1     116.199    116.400     -0.201      0.000      0.564
 N1   C2 #2      H1     9    3    5    0     121.969    119.491      2.478      0.082      0.623
 C2   C3 #3      C4     3   37   37    1     120.898    114.475      6.423      0.689      0.798
 C2   C3 #3      C8     3   37   37    1     118.787    114.475      4.312      0.315      0.798
 C4   C3 #3      C8    37   37   37    0     120.316    119.977      0.339      0.002      0.669
 C3   C4 #4      C5    37   37   37    0     119.696    119.977     -0.281      0.001      0.669
 C3   C4 #4      H2    37   37    5    0     120.752    120.571      0.181      0.000      0.563
 C5   C4 #4      H2    37   37    5    0     119.552    120.571     -1.019      0.013      0.563
 C4   C5 #5      C6    37   37   37    0     119.733    119.977     -0.244      0.001      0.669
 C4   C5 #5      H3    37   37    5    0     120.223    120.571     -0.348      0.001      0.563
 C6   C5 #5      H3    37   37    5    0     120.044    120.571     -0.527      0.003      0.563
 C5   C6 #6      C7    37   37   37    0     120.978    119.977      1.001      0.015      0.669
 C5   C6 #6      O2    37   37    6    0     117.640    116.495      1.145      0.028      0.968
 C7   C6 #6      O2    37   37    6    0     121.382    116.495      4.887      0.490      0.968
 C6   C7 #7      C8    37   37   37    0     119.454    119.977     -0.523      0.004      0.669
 C6   C7 #7      H4    37   37    5    0     121.165    120.571      0.594      0.004      0.563
 C8   C7 #7      H4    37   37    5    0     119.380    120.571     -1.191      0.018      0.563
 C3   C8 #8      C7    37   37   37    0     119.824    119.977     -0.153      0.000      0.669
 C3   C8 #8      H5    37   37    5    0     120.892    120.571      0.321      0.001      0.563
 C7   C8 #8      H5    37   37    5    0     119.284    120.571     -1.287      0.021      0.563
 C1   C9 #9      N2     2    2   40    0     123.194    126.830     -3.636      0.230      0.773
 C1   C9 #9      O1     2    2    6    0     120.709    121.267     -0.558      0.008      1.117
 N2   C9 #9      O1    40    2    6    0     115.972    119.073     -3.101      0.267      1.239
 C1   C10 #10    N3     2    4   42    1     177.558    180.000     -2.442      0.062      0.474
 O1   C11 #11    H6     6    1    5    0     111.062    108.577      2.485      0.104      0.781
 O1   C11 #11    H7     6    1    5    0     111.197    108.577      2.620      0.115      0.781
 O1   C11 #11    H8     6    1    5    0     107.840    108.577     -0.737      0.009      0.781
 H6   C11 #11    H7     5    1    5    0     110.528    108.836      1.692      0.032      0.516
 H6   C11 #11    H8     5    1    5    0     107.939    108.836     -0.897      0.009      0.516
 H7   C11 #11    H8     5    1    5    0     108.132    108.836     -0.704      0.006      0.516
 C1   N1 #12     C2     2    9    3    1     114.494    109.856      4.638      0.567      1.242
 C9   N2 #13     H10    2   40   28    0     109.974    111.053     -1.079      0.020      0.767
 C9   N2 #13     H11    2   40   28    0     109.346    111.053     -1.707      0.050      0.767
 H10  N2 #13     H11   28   40   28    0     111.071    109.160      1.911      0.044      0.560
 C9   O1 #15     C11    2    6    1    0     111.887    103.614      8.273      1.367      0.967
 C6   O2 #16     H9    37    6   29    0     108.951    105.409      3.542      0.195      0.726

     TOTAL ANGLE STRAIN ENERGY =     5.1896


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C9   C1 #1      C10    2    2    4    2     120.075     -0.978      0.023     -0.017      0.300
 C10  C1 #1      C9     4    2    2    2     120.075     -0.978      0.023     -0.017      0.300
 C9   C1 #1      N1     2    2    9    2     120.022     -3.514      0.023     -0.060      0.300
 N1   C1 #1      C9     9    2    2    2     120.022     -3.514      0.028     -0.075      0.300
 C10  C1 #1      N1     4    2    9    3     119.855     -0.990      0.023     -0.017      0.300
 N1   C1 #1      C10    9    2    4    3     119.855     -0.990      0.028     -0.021      0.300
 C3   C2 #2      N1    37    3    9    2     121.830      2.261      0.020      0.034      0.300
 N1   C2 #2      C3     9    3   37    2     121.830      2.261      0.007      0.012      0.300
 C3   C2 #2      H1    37    3    5    2     116.199     -0.201      0.020     -0.003      0.300
 H1   C2 #2      C3     5    3   37    2     116.199     -0.201      0.006      0.000      0.100
 N1   C2 #2      H1     9    3    5    0     121.969      2.478      0.007      0.029      0.669
 H1   C2 #2      N1     5    3    9    0     121.969      2.478      0.006      0.001      0.037
 C2   C3 #3      C4     3   37   37    1     120.898      6.423      0.020      0.058      0.179
 C4   C3 #3      C2    37   37    3    1     120.898      6.423      0.024      0.085      0.217
 C2   C3 #3      C8     3   37   37    1     118.787      4.312      0.020      0.039      0.179
 C8   C3 #3      C2    37   37    3    1     118.787      4.312      0.025      0.059      0.217
 C4   C3 #3      C8    37   37   37    0     120.316      0.339      0.024     -0.008     -0.411
 C8   C3 #3      C4    37   37   37    0     120.316      0.339      0.025     -0.009     -0.411
 C3   C4 #4      C5    37   37   37    0     119.696     -0.281      0.024      0.007     -0.411
 C5   C4 #4      C3    37   37   37    0     119.696     -0.281      0.021      0.006     -0.411
 C3   C4 #4      H2    37   37    5    0     120.752      0.181      0.024      0.003      0.250
 H2   C4 #4      C3     5   37   37    0     120.752      0.181      0.003      0.000      0.279
 C5   C4 #4      H2    37   37    5    0     119.552     -1.019      0.021     -0.014      0.250
 H2   C4 #4      C5     5   37   37    0     119.552     -1.019      0.003     -0.002      0.279
 C4   C5 #5      C6    37   37   37    0     119.733     -0.244      0.021      0.005     -0.411
 C6   C5 #5      C4    37   37   37    0     119.733     -0.244      0.017      0.004     -0.411
 C4   C5 #5      H3    37   37    5    0     120.223     -0.348      0.021     -0.005      0.250
 H3   C5 #5      C4     5   37   37    0     120.223     -0.348      0.003     -0.001      0.279
 C6   C5 #5      H3    37   37    5    0     120.044     -0.527      0.017     -0.006      0.250
 H3   C5 #5      C6     5   37   37    0     120.044     -0.527      0.003     -0.001      0.279
 C5   C6 #6      C7    37   37   37    0     120.978      1.001      0.017     -0.018     -0.411
 C7   C6 #6      C5    37   37   37    0     120.978      1.001      0.019     -0.019     -0.411
 C5   C6 #6      O2    37   37    6    0     117.640      1.145      0.017      0.017      0.339
 O2   C6 #6      C5     6   37   37    0     117.640      1.145     -0.013     -0.031      0.830
 C7   C6 #6      O2    37   37    6    0     121.382      4.887      0.019      0.077      0.339
 O2   C6 #6      C7     6   37   37    0     121.382      4.887     -0.013     -0.133      0.830
 C6   C7 #7      C8    37   37   37    0     119.454     -0.523      0.019      0.010     -0.411
 C8   C7 #7      C6    37   37   37    0     119.454     -0.523      0.023      0.013     -0.411
 C6   C7 #7      H4    37   37    5    0     121.165      0.594      0.019      0.007      0.250
 H4   C7 #7      C6     5   37   37    0     121.165      0.594      0.002      0.001      0.279
 C8   C7 #7      H4    37   37    5    0     119.380     -1.191      0.023     -0.018      0.250
 H4   C7 #7      C8     5   37   37    0     119.380     -1.191      0.002     -0.001      0.279
 C3   C8 #8      C7    37   37   37    0     119.824     -0.153      0.025      0.004     -0.411
 C7   C8 #8      C3    37   37   37    0     119.824     -0.153      0.023      0.004     -0.411
 C3   C8 #8      H5    37   37    5    0     120.892      0.321      0.025      0.005      0.250
 H5   C8 #8      C3     5   37   37    0     120.892      0.321      0.003      0.001      0.279
 C7   C8 #8      H5    37   37    5    0     119.284     -1.287      0.023     -0.019      0.250
 H5   C8 #8      C7     5   37   37    0     119.284     -1.287      0.003     -0.003      0.279
 C1   C9 #9      N2     2    2   40    0     123.194     -3.636      0.023     -0.060      0.289
 N2   C9 #9      C1    40    2    2    0     123.194     -3.636      0.017     -0.060      0.390
 C1   C9 #9      O1     2    2    6    0     120.709     -0.558      0.023     -0.004      0.118
 O1   C9 #9      C1     6    2    2    0     120.709     -0.558      0.009     -0.007      0.576
 N2   C9 #9      O1    40    2    6    0     115.972     -3.101      0.017     -0.040      0.300
 O1   C9 #9      N2     6    2   40    0     115.972     -3.101      0.009     -0.020      0.300
 O1   C11 #11    H6     6    1    5    0     111.062      2.485      0.009      0.025      0.436
 H6   C11 #11    O1     5    1    6    0     111.062      2.485      0.002      0.000      0.013
 O1   C11 #11    H7     6    1    5    0     111.197      2.620      0.009      0.026      0.436
 H7   C11 #11    O1     5    1    6    0     111.197      2.620      0.003      0.000      0.013
 O1   C11 #11    H8     6    1    5    0     107.840     -0.737      0.009     -0.007      0.436
 H8   C11 #11    O1     5    1    6    0     107.840     -0.737      0.001      0.000      0.013
 H6   C11 #11    H7     5    1    5    0     110.528      1.692      0.002      0.001      0.115
 H7   C11 #11    H6     5    1    5    0     110.528      1.692      0.003      0.001      0.115
 H6   C11 #11    H8     5    1    5    0     107.939     -0.897      0.002      0.000      0.115
 H8   C11 #11    H6     5    1    5    0     107.939     -0.897      0.001      0.000      0.115
 H7   C11 #11    H8     5    1    5    0     108.132     -0.704      0.003     -0.001      0.115
 H8   C11 #11    H7     5    1    5    0     108.132     -0.704      0.001      0.000      0.115
 C1   N1 #12     C2     2    9    3    1     114.494      4.638      0.028      0.098      0.300
 C2   N1 #12     C1     3    9    2    1     114.494      4.638      0.007      0.024      0.300
 C9   N2 #13     H10    2   40   28    0     109.974     -1.079      0.017     -0.016      0.342
 H10  N2 #13     C9    28   40    2    0     109.974     -1.079     -0.001      0.000      0.156
 C9   N2 #13     H11    2   40   28    0     109.346     -1.707      0.017     -0.025      0.342
 H11  N2 #13     C9    28   40    2    0     109.346     -1.707      0.005     -0.003      0.156
 H10  N2 #13     H11   28   40   28    0     111.071      1.911     -0.001      0.000      0.094
 H11  N2 #13     H10   28   40   28    0     111.071      1.911      0.005      0.002      0.094
 C9   O1 #15     C11    2    6    1    0     111.887      8.273      0.009      0.067      0.375
 C11  O1 #15     C9     1    6    2    0     111.887      8.273      0.009      0.030      0.157
 C6   O2 #16     H9    37    6   29    0     108.951      3.542     -0.013     -0.028      0.241
 H9   O2 #16     C6    29    6   37    0     108.951      3.542     -0.002     -0.002      0.130

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0127


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C9   C1   C10  N1 #12         2  2  4  9        -2.191       0.002      0.020
 C9   C1   N1   C10 #10        2  2  9  4         2.190       0.002      0.020
 C10  C1   N1   C9 #9          4  2  9  2        -2.186       0.002      0.020
 C3   C2   N1   H1 #17        37  3  9  5         0.346       0.000      0.081
 C3   C2   H1   N1 #12        37  3  5  9        -0.327       0.000      0.081
 N1   C2   H1   C3 #3          9  3  5 37         0.346       0.000      0.081
 C2   C3   C4   C8 #8          3 37 37 37         0.000       0.000      0.027
 C2   C3   C8   C4 #4          3 37 37 37         0.000       0.000      0.027
 C4   C3   C8   C2 #2         37 37 37  3         0.000       0.000      0.027
 C3   C4   C5   H2 #18        37 37 37  5        -0.183       0.000      0.015
 C3   C4   H2   C5 #5         37 37  5 37         0.185       0.000      0.015
 C5   C4   H2   C3 #3         37 37  5 37        -0.183       0.000      0.015
 C4   C5   C6   H3 #19        37 37 37  5        -0.116       0.000      0.015
 C4   C5   H3   C6 #6         37 37  5 37         0.117       0.000      0.015
 C6   C5   H3   C4 #4         37 37  5 37        -0.117       0.000      0.015
 C5   C6   C7   O2 #16        37 37 37  6         0.000       0.000      0.048
 C5   C6   O2   C7 #7         37 37  6 37         0.000       0.000      0.048
 C7   C6   O2   C5 #5         37 37  6 37         0.000       0.000      0.048
 C6   C7   C8   H4 #20        37 37 37  5         0.000       0.000      0.015
 C6   C7   H4   C8 #8         37 37  5 37         0.000       0.000      0.015
 C8   C7   H4   C6 #6         37 37  5 37         0.000       0.000      0.015
 C3   C8   C7   H5 #21        37 37 37  5         0.000       0.000      0.015
 C3   C8   H5   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C8   H5   C3 #3         37 37  5 37         0.000       0.000      0.015
 C1   C9   N2   O1 #15         2  2 40  6        -3.625       0.006      0.020
 C1   C9   O1   N2 #13         2  2  6 40         3.528       0.005      0.020
 N2   C9   O1   C1 #1         40  2  6  2        -3.374       0.005      0.020
 C9   N2   H10  H11 #27        2 40 28 28        52.970      -0.431     -0.007
 C9   N2   H11  H10 #26        2 40 28 28       -52.674      -0.426     -0.007
 H10  N2   H11  C9 #9         28 40 28  2        53.520      -0.440     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.2727


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C9 #9      N2 #13     H10       2   2  40  28     0     137.176     1.306   0.000   3.756  -0.530
 C1   C9 #9      N2 #13     H11       2   2  40  28     0      14.965    -0.202   0.000   3.756  -0.530
 C1   C9 #9      O1 #15     C11       2   2   6   1     0     123.171     1.280  -1.953   3.953  -1.055
 C1   N1 #12     C2 #2      C3        2   9   3  37     0     179.714     0.000   0.000  16.000   0.000
 C1   N1 #12     C2 #2      H1        2   9   3   5     0      -0.694     0.002   0.000  16.000   0.000
 C2   C3 #3      C4 #4      C5        3  37  37  37     0     179.901     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H2        3  37  37   5     0      -0.312     0.000   0.000   7.000   0.000
 C2   C3 #3      C8 #8      C7        3  37  37  37     0    -179.922     0.000   0.000   7.000   0.000
 C2   C3 #3      C8 #8      H5        3  37  37   5     0       0.114     0.000   0.000   7.000   0.000
 C2   N1 #12     C1 #1      C9        3   9   2   2     1     109.206     1.605   0.000   1.800   0.000
 C2   N1 #12     C1 #1      C10       3   9   2   4     1     -73.319     1.652   0.000   1.800   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.053     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H3       37  37  37   5     0     179.918     0.000   0.000   7.000   0.000
 C3   C8 #8      C7 #7      C6       37  37  37  37     0      -0.011     0.000   0.000   7.000   0.000
 C3   C8 #8      C7 #7      H4       37  37  37   5     0    -179.989     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      N1       37  37   3   9     1      -1.094     0.001   0.000   2.500   0.000
 C4   C3 #3      C2 #2      H1       37  37   3   5     1     179.292     0.000   0.000   2.500   0.000
 C4   C3 #3      C8 #8      C7       37  37  37  37     0       0.080     0.000   0.000   7.000   0.000
 C4   C3 #3      C8 #8      H5       37  37  37   5     0    -179.885     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0       0.016     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      O2       37  37  37   6     0     179.985     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      C8       37  37  37  37     0      -0.101     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.037     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H4       37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C5   C6 #6      O2 #16     H9       37  37   6  29     0    -179.131     0.001   0.000   2.801   0.000
 C6   C5 #5      C4 #4      H2       37  37  37   5     0    -179.737     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H5       37  37  37   5     0     179.954     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H3       37  37  37   5     0    -179.850     0.000   0.000   7.000   0.000
 C7   C6 #6      O2 #16     H9       37  37   6  29     0       0.838     0.001   0.000   2.801   0.000
 C8   C3 #3      C2 #2      N1       37  37   3   9     1     178.908     0.001   0.000   2.500   0.000
 C8   C3 #3      C2 #2      H1       37  37   3   5     1      -0.706     0.000   0.000   2.500   0.000
 C8   C3 #3      C4 #4      H2       37  37  37   5     0     179.686     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      O2       37  37  37   6     0     179.995     0.000   0.000   7.000   0.000
 C9   O1 #15     C11 #11    H6        2   6   1   5     0      71.338     0.026   0.000   0.000   0.306
 C9   O1 #15     C11 #11    H7        2   6   1   5     0     -52.194     0.013   0.000   0.000   0.306
 C9   O1 #15     C11 #11    H8        2   6   1   5     0    -170.584     0.018   0.000   0.000   0.306
 C10  C1 #1      C9 #9      N2        4   2   2  40     0    -177.349     0.026   0.000  12.000   0.000
 C10  C1 #1      C9 #9      O1        4   2   2   6     0      -1.566     0.009   0.000  12.000   0.000
 C11  O1 #15     C9 #9      N2        1   6   2  40     0     -60.754     2.360   0.000   3.100   0.000
 N1   C1 #1      C9 #9      N2        9   2   2  40     0       0.120     0.000   0.000  12.000   0.000
 N1   C1 #1      C9 #9      O1        9   2   2   6     0     175.903     0.061   0.000  12.000   0.000
 O1   C9 #9      N2 #13     H10       6   2  40  28     0     -38.791     1.452   0.000   3.700   0.000
 O1   C9 #9      N2 #13     H11       6   2  40  28     0    -161.002     0.392   0.000   3.700   0.000
 O2   C6 #6      C5 #5      H3        6  37  37   5     0       0.120     0.000   0.000   7.000   0.000
 O2   C6 #6      C7 #7      H4        6  37  37   5     0      -0.027     0.000   0.000   7.000   0.000
 H2   C4 #4      C5 #5      H3        5  37  37   5     0       0.129     0.000   0.000   7.000   0.000
 H4   C7 #7      C8 #8      H5        5  37  37   5     0      -0.024     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    10.0046


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    52.647    27.635    53.745   -26.110    15.008    10.004

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       3.657    0.037    0.368   -0.331    1.367  4.193  0.068 
 C4 #4      C1 #1       4.265   -0.067    0.055   -0.121   -2.724  4.193  0.068 
 C5 #5      C2 #2       3.776   -0.042    0.185   -0.227   -2.966  4.095  0.067 
 C6 #6      C2 #2       4.255   -0.063    0.041   -0.104    1.933  4.095  0.067 
 C6 #6      C3 #3       2.778    4.196    6.119   -1.924    0.626  4.193  0.068 
 C7 #7      C2 #2       3.762   -0.039    0.194   -0.233   -2.977  4.095  0.067 
 C7 #7      C4 #4       2.800    3.889    5.719   -1.830    1.966  4.193  0.068 
 C8 #8      C1 #1       4.729   -0.047    0.014   -0.062   -2.460  4.193  0.068 
 C8 #8      C5 #5       2.796    3.946    5.794   -1.848    1.969  4.193  0.068 
 C9 #9      C2 #2       3.235    0.491    1.109   -0.618    4.070  4.095  0.067 
 C9 #9      C3 #3       4.570   -0.055    0.022   -0.077    1.095  4.193  0.068 
 C10 #10    C2 #2       3.013    1.248    2.193   -0.945   12.154  4.073  0.067 
 C10 #10    C3 #3       4.393   -0.062    0.035   -0.097    3.170  4.174  0.068 
 C11 #11    C1 #1       3.405    0.165    0.593   -0.428    4.764  4.075  0.067 
 C11 #11    C10 #10     3.830   -0.057    0.136   -0.193   11.792  4.053  0.067 
 N1 #12     C4 #4       2.881    1.781    2.916   -1.135    7.916  4.015  0.066 
 N1 #12     C5 #5       4.275   -0.058    0.029   -0.088    7.152  4.015  0.066 
 N1 #12     C8 #8       3.668   -0.034    0.206   -0.239    6.239  4.015  0.066 
 N2 #13     C2 #2       3.606   -0.038    0.210   -0.247  -24.831  3.938  0.070 
 N2 #13     C3 #3       4.665   -0.043    0.011   -0.054   -5.464  4.055  0.068 
 N2 #13     C10 #10     3.717   -0.043    0.189   -0.232  -29.278  4.032  0.068 
 N2 #13     C11 #11     2.837    1.664    2.782   -1.119  -21.737  3.914  0.070 
 N2 #13     N1 #12      2.810    1.534    2.621   -1.086   48.671  3.841  0.072 
 N3 #14     C2 #2       3.887   -0.069    0.082   -0.152  -14.274  3.938  0.070 
 N3 #14     C9 #9       3.494    0.067    0.425   -0.358   -6.919  4.055  0.068 
 N3 #14     C11 #11     4.507   -0.044    0.011   -0.055  -11.366  3.914  0.070 
 N3 #14     N1 #12      3.493   -0.031    0.236   -0.267   24.321  3.841  0.072 
 O1 #15     C10 #10     2.782    1.870    3.015   -1.144  -15.434  3.909  0.064 
 O1 #15     N1 #12      3.647   -0.073    0.082   -0.155   14.924  3.682  0.073 
 O1 #15     N3 #14      3.551   -0.062    0.138   -0.201   18.327  3.742  0.071 
 O2 #16     C3 #3       4.141   -0.057    0.033   -0.090   -3.637  3.936  0.063 
 O2 #16     C4 #4       3.637   -0.041    0.169   -0.210    5.396  3.936  0.063 
 O2 #16     C8 #8       3.667   -0.046    0.153   -0.199    5.352  3.936  0.063 
 H1 #17     C1 #1       2.480    1.722    2.479   -0.758    1.394  3.793  0.025 
 H1 #17     C4 #4       3.466   -0.013    0.076   -0.088   -0.637  3.793  0.025 
 H1 #17     C7 #7       4.045   -0.022    0.011   -0.032   -0.730  3.793  0.025 
 H1 #17     C8 #8       2.650    0.887    1.384   -0.498   -0.830  3.793  0.025 
 H1 #17     C9 #9       3.372    0.000    0.106   -0.106    1.029  3.793  0.025 
 H1 #17     C10 #10     2.936    0.223    0.474   -0.251    3.283  3.763  0.025 
 H1 #17     N3 #14      3.659   -0.029    0.021   -0.050   -2.992  3.563  0.030 
 H2 #18     C1 #1       3.937   -0.023    0.015   -0.038    2.948  3.793  0.025 
 H2 #18     C2 #2       2.733    0.411    0.758   -0.347    4.078  3.633  0.027 
 H2 #18     C6 #6       3.393   -0.003    0.098   -0.102    0.895  3.793  0.025 
 H2 #18     C7 #7       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H2 #18     C8 #8       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H2 #18     N1 #12      2.588    0.560    0.991   -0.431  -11.727  3.489  0.031 
 H3 #19     C3 #3       3.403   -0.005    0.095   -0.100    0.933  3.793  0.025 
 H3 #19     C7 #7       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H3 #19     C8 #8       3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H3 #19     O2 #16      2.581    0.339    0.704   -0.364   -7.560  3.325  0.035 
 H3 #19     H2 #18      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H4 #20     C3 #3       3.400   -0.004    0.096   -0.100    0.933  3.793  0.025 
 H4 #20     C4 #4       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H4 #20     C5 #5       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #20     O2 #16      2.674    0.191    0.481   -0.290   -7.302  3.325  0.035 
 H5 #21     C2 #2       2.693    0.498    0.879   -0.381    4.138  3.633  0.027 
 H5 #21     C4 #4       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H5 #21     C5 #5       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H5 #21     C6 #6       3.391   -0.003    0.099   -0.102    0.896  3.793  0.025 
 H5 #21     H1 #17      2.397    0.110    0.284   -0.174    1.222  2.970  0.022 
 H5 #21     H4 #20      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H6 #22     C1 #1       3.972   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H6 #22     C9 #9       2.703    0.714    1.153   -0.439    0.000  3.793  0.025 
 H6 #22     N2 #13      2.655    0.504    0.903   -0.399    0.000  3.563  0.030 
 H7 #23     C1 #1       3.364    0.002    0.109   -0.107    0.000  3.793  0.025 
 H7 #23     C9 #9       2.559    1.273    1.894   -0.621    0.000  3.793  0.025 
 H7 #23     C10 #10     3.751   -0.025    0.026   -0.051    0.000  3.763  0.025 
 H7 #23     N2 #13      3.112    0.015    0.159   -0.144    0.000  3.563  0.030 
 H8 #24     C9 #9       3.248    0.030    0.165   -0.135    0.000  3.793  0.025 
 H8 #24     N2 #13      3.867   -0.024    0.010   -0.035    0.000  3.563  0.030 
 H9 #25     C5 #5       3.166   -0.023    0.078   -0.100   -5.227  3.403  0.031 
 H9 #25     C7 #7       2.419    0.936    1.505   -0.569   -6.810  3.403  0.031 
 H9 #25     H4 #20      2.268    0.095    0.258   -0.163    9.670  2.792  0.021 
 H10 #26    C1 #1       3.150   -0.021    0.083   -0.104    7.346  3.403  0.031 
 H10 #26    C11 #11     2.937   -0.006    0.129   -0.135   12.452  3.276  0.033 
 H10 #26    O1 #15      2.465   -0.019    0.019   -0.038  -14.126  2.469  0.019 
 H10 #26    H6 #22      2.519   -0.006    0.076   -0.083    0.000  2.792  0.021 
 H11 #27    C1 #1       2.489    0.671    1.145   -0.474    9.261  3.403  0.031 
 H11 #27    C2 #2       3.171   -0.031    0.054   -0.085   12.528  3.299  0.033 
 H11 #27    N1 #12      2.353   -0.010    0.051   -0.061  -34.328  2.561  0.018 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIYJAC

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         6    F1 #4        11
 F2 #5        11    F3 #6        11    F4 #7        11    C1 #8         2
 C2 #9         2    C3 #10        2    C4 #11        2    C5 #12        2
 C6 #13        2    C7 #14        2    C8 #15        2    C9 #16        3
 C10 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   O2 #2       O=CO   O3 #3       OC=C   F1 #4       F   
 F2 #5       F      F3 #6       F      F4 #7       F      C1 #8       C=C 
 C2 #9       C=C    C3 #10      C=C    C4 #11      C=C    C5 #12      C=C 
 C6 #13      C=C    C7 #14      C=C    C8 #15      C=C    C9 #16      COO 
 C10 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.227    O2 #2     -0.570    O3 #3     -0.357    F1 #4     -0.149
 F2 #5     -0.149    F3 #6     -0.149    F4 #7     -0.149    C1 #8      0.000
 C2 #9      0.077    C3 #10     0.077    C4 #11     0.149    C5 #12     0.149
 C6 #13     0.149    C7 #14     0.149    C8 #15    -0.136    C9 #16     0.706
 C10 #17    0.280    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    F1 #4      0.000
 F2 #5      0.000    F3 #6      0.000    F4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.58200
 
 Bond Stretching          0.92899
 Angle Bending           13.79814
 Out-of-Plane Bending     0.02654
 Stretch-Bend             0.18569
 Bond Torsion
     Rotatable Bonds      5.96718
     Ring Bonds           3.86363
     Total Torsion        9.83080
 Nonbonded
     vdW Repulsion       33.48709
     vdW Attraction     -20.34643
     Net vdW             13.14066
 Electrostatic           -5.32882
 
     RMS gradient =  1.65E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #9          6    2     0      1.396    1.373    0.023     0.195     5.520
 O1 #1      C9 #16         6    3     0      1.364    1.355    0.009     0.030     5.801
 O2 #2      C9 #16         7    3     0      1.219    1.222   -0.003     0.010    12.950
 O3 #3      C3 #10         6    2     0      1.391    1.373    0.018     0.120     5.520
 O3 #3      C10 #17        6    1     0      1.428    1.418    0.010     0.038     5.047
 F1 #4      C7 #14        11    2     0      1.355    1.350    0.005     0.012     6.283
 F2 #5      C6 #13        11    2     0      1.356    1.350    0.006     0.014     6.283
 F3 #6      C5 #12        11    2     0      1.357    1.350    0.007     0.020     6.283
 F4 #7      C4 #11        11    2     0      1.358    1.350    0.008     0.027     6.283
 C1 #8      C2 #9          2    2     1      1.432    1.430    0.002     0.001     5.310
 C1 #8      C7 #14         2    2     1      1.439    1.430    0.009     0.034     5.310
 C1 #8      C8 #15         2    2     0      1.332    1.333   -0.001     0.001     9.505
 C2 #9      C3 #10         2    2     0      1.343    1.333    0.010     0.065     9.505
 C3 #10     C4 #11         2    2     1      1.453    1.430    0.023     0.188     5.310
 C4 #11     C5 #12         2    2     0      1.341    1.333    0.008     0.048     9.505
 C5 #12     C6 #13         2    2     1      1.441    1.430    0.011     0.044     5.310
 C6 #13     C7 #14         2    2     0      1.339    1.333    0.006     0.023     9.505
 C8 #15     C9 #16         2    3     1      1.458    1.468   -0.010     0.035     4.565
 C8 #15     H4 #21         2    5     0      1.076    1.083   -0.007     0.020     5.170
 C10 #17    H1 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #17    H2 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #17    H3 #20         1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     0.9290


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C9     2    6    3    0     105.103     98.438      6.665      0.623      0.671
 C3   O3 #3      C10    2    6    1    0     111.336    103.614      7.722      1.196      0.967
 C2   C1 #8      C7     2    2    2    2     129.618    126.284      3.334      0.189      0.796
 C2   C1 #8      C8     2    2    2    1     107.814    121.550    -13.736      3.386      0.747
 C7   C1 #8      C8     2    2    2    1     122.567    121.550      1.017      0.017      0.747
 O1   C2 #9      C1     6    2    2    1     109.972    114.538     -4.566      0.568      1.204
 O1   C2 #9      C3     6    2    2    0     121.273    121.267      0.006      0.000      1.117
 C1   C2 #9      C3     2    2    2    1     128.755    121.550      7.205      0.807      0.747
 O3   C3 #10     C2     6    2    2    0     119.242    121.267     -2.025      0.102      1.117
 O3   C3 #10     C4     6    2    2    1     113.666    114.538     -0.872      0.020      1.204
 C2   C3 #10     C4     2    2    2    1     126.901    121.550      5.351      0.451      0.747
 F4   C4 #11     C3    11    2    2    1     114.708    116.828     -2.120      0.109      1.090
 F4   C4 #11     C5    11    2    2    0     115.893    119.100     -3.207      0.251      1.089
 C3   C4 #11     C5     2    2    2    1     129.397    121.550      7.847      0.953      0.747
 F3   C5 #12     C4    11    2    2    0     116.355    119.100     -2.745      0.183      1.089
 F3   C5 #12     C6    11    2    2    1     113.959    116.828     -2.869      0.201      1.090
 C4   C5 #12     C6     2    2    2    1     129.685    121.550      8.135      1.022      0.747
 F2   C6 #13     C5    11    2    2    1     114.545    116.828     -2.283      0.127      1.090
 F2   C6 #13     C7    11    2    2    0     116.719    119.100     -2.381      0.138      1.089
 C5   C6 #13     C7     2    2    2    1     128.737    121.550      7.187      0.803      0.747
 F1   C7 #14     C1    11    2    2    1     115.849    116.828     -0.979      0.023      1.090
 F1   C7 #14     C6    11    2    2    0     117.325    119.100     -1.775      0.076      1.089
 C1   C7 #14     C6     2    2    2    1     126.826    121.550      5.276      0.439      0.747
 C1   C8 #15     C9     2    2    3    1     106.766    111.297     -4.531      0.253      0.545
 C1   C8 #15     H4     2    2    5    0     129.796    121.004      8.792      0.851      0.535
 C9   C8 #15     H4     3    2    5    1     123.438    117.291      6.147      0.386      0.487
 O1   C9 #16     O2     6    3    7    0     125.720    124.425      1.295      0.042      1.155
 O1   C9 #16     C8     6    3    2    1     110.344    106.510      3.834      0.292      0.932
 O2   C9 #16     C8     7    3    2    1     123.934    122.623      1.311      0.035      0.936
 O3   C10 #17    H1     6    1    5    0     107.901    108.577     -0.676      0.008      0.781
 O3   C10 #17    H2     6    1    5    0     111.201    108.577      2.624      0.116      0.781
 O3   C10 #17    H3     6    1    5    0     111.005    108.577      2.428      0.099      0.781
 H1   C10 #17    H2     5    1    5    0     108.185    108.836     -0.651      0.005      0.516
 H1   C10 #17    H3     5    1    5    0     108.201    108.836     -0.635      0.005      0.516
 H2   C10 #17    H3     5    1    5    0     110.228    108.836      1.392      0.022      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.7981


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C9     2    6    3    0     105.103      6.665      0.023     -0.086     -0.228
 C9   O1 #1      C2     3    6    2    0     105.103      6.665      0.009      0.007      0.052
 C3   O3 #3      C10    2    6    1    0     111.336      7.722      0.018      0.129      0.375
 C10  O3 #3      C3     1    6    2    0     111.336      7.722      0.010      0.031      0.157
 C2   C1 #8      C7     2    2    2    3     129.618      3.334      0.002      0.005      0.300
 C7   C1 #8      C2     2    2    2    3     129.618      3.334      0.009      0.024      0.300
 C2   C1 #8      C8     2    2    2    1     107.814    -13.736      0.002     -0.017      0.250
 C8   C1 #8      C2     2    2    2    1     107.814    -13.736     -0.001      0.009      0.219
 C7   C1 #8      C8     2    2    2    1     122.567      1.017      0.009      0.006      0.250
 C8   C1 #8      C7     2    2    2    1     122.567      1.017     -0.001     -0.001      0.219
 O1   C2 #9      C1     6    2    2    1     109.972     -4.566      0.023     -0.078      0.300
 C1   C2 #9      O1     2    2    6    1     109.972     -4.566      0.002     -0.007      0.300
 O1   C2 #9      C3     6    2    2    0     121.273      0.006      0.023      0.000      0.576
 C3   C2 #9      O1     2    2    6    0     121.273      0.006      0.010      0.000      0.118
 C1   C2 #9      C3     2    2    2    1     128.755      7.205      0.002      0.009      0.250
 C3   C2 #9      C1     2    2    2    1     128.755      7.205      0.010      0.039      0.219
 O3   C3 #10     C2     6    2    2    0     119.242     -2.025      0.018     -0.052      0.576
 C2   C3 #10     O3     2    2    6    0     119.242     -2.025      0.010     -0.006      0.118
 O3   C3 #10     C4     6    2    2    1     113.666     -0.872      0.018     -0.012      0.300
 C4   C3 #10     O3     2    2    6    1     113.666     -0.872      0.023     -0.015      0.300
 C2   C3 #10     C4     2    2    2    1     126.901      5.351      0.010      0.029      0.219
 C4   C3 #10     C2     2    2    2    1     126.901      5.351      0.023      0.076      0.250
 F4   C4 #11     C3    11    2    2    1     114.708     -2.120      0.008     -0.012      0.300
 C3   C4 #11     F4     2    2   11    1     114.708     -2.120      0.023     -0.036      0.300
 F4   C4 #11     C5    11    2    2    0     115.893     -3.207      0.008     -0.019      0.300
 C5   C4 #11     F4     2    2   11    0     115.893     -3.207      0.008     -0.020      0.300
 C3   C4 #11     C5     2    2    2    1     129.397      7.847      0.023      0.112      0.250
 C5   C4 #11     C3     2    2    2    1     129.397      7.847      0.008      0.037      0.219
 F3   C5 #12     C4    11    2    2    0     116.355     -2.745      0.007     -0.014      0.300
 C4   C5 #12     F3     2    2   11    0     116.355     -2.745      0.008     -0.018      0.300
 F3   C5 #12     C6    11    2    2    1     113.959     -2.869      0.007     -0.014      0.300
 C6   C5 #12     F3     2    2   11    1     113.959     -2.869      0.011     -0.023      0.300
 C4   C5 #12     C6     2    2    2    1     129.685      8.135      0.008      0.038      0.219
 C6   C5 #12     C4     2    2    2    1     129.685      8.135      0.011      0.055      0.250
 F2   C6 #13     C5    11    2    2    1     114.545     -2.283      0.006     -0.010      0.300
 C5   C6 #13     F2     2    2   11    1     114.545     -2.283      0.011     -0.019      0.300
 F2   C6 #13     C7    11    2    2    0     116.719     -2.381      0.006     -0.010      0.300
 C7   C6 #13     F2     2    2   11    0     116.719     -2.381      0.006     -0.010      0.300
 C5   C6 #13     C7     2    2    2    1     128.737      7.187      0.011      0.049      0.250
 C7   C6 #13     C5     2    2    2    1     128.737      7.187      0.006      0.023      0.219
 F1   C7 #14     C1    11    2    2    1     115.849     -0.979      0.005     -0.004      0.300
 C1   C7 #14     F1     2    2   11    1     115.849     -0.979      0.009     -0.007      0.300
 F1   C7 #14     C6    11    2    2    0     117.325     -1.775      0.005     -0.007      0.300
 C6   C7 #14     F1     2    2   11    0     117.325     -1.775      0.006     -0.008      0.300
 C1   C7 #14     C6     2    2    2    1     126.826      5.276      0.009      0.031      0.250
 C6   C7 #14     C1     2    2    2    1     126.826      5.276      0.006      0.017      0.219
 C1   C8 #15     C9     2    2    3    2     106.766     -4.531     -0.001      0.002      0.155
 C9   C8 #15     C1     3    2    2    2     106.766     -4.531     -0.010      0.013      0.112
 C1   C8 #15     H4     2    2    5    0     129.796      8.792     -0.001     -0.006      0.207
 H4   C8 #15     C1     5    2    2    0     129.796      8.792     -0.007     -0.025      0.157
 C9   C8 #15     H4     3    2    5    1     123.438      6.147     -0.010     -0.042      0.264
 H4   C8 #15     C9     5    2    3    1     123.438      6.147     -0.007     -0.017      0.156
 O1   C9 #16     O2     6    3    7    0     125.720      1.295      0.009      0.014      0.494
 O2   C9 #16     O1     7    3    6    0     125.720      1.295     -0.003     -0.006      0.578
 O1   C9 #16     C8     6    3    2    1     110.344      3.834      0.009      0.039      0.473
 C8   C9 #16     O1     2    3    6    1     110.344      3.834     -0.010     -0.042      0.429
 O2   C9 #16     C8     7    3    2    1     123.934      1.311     -0.003     -0.009      0.794
 C8   C9 #16     O2     2    3    7    1     123.934      1.311     -0.010     -0.007      0.214
 O3   C10 #17    H1     6    1    5    0     107.901     -0.676      0.010     -0.008      0.436
 H1   C10 #17    O3     5    1    6    0     107.901     -0.676      0.001      0.000      0.013
 O3   C10 #17    H2     6    1    5    0     111.201      2.624      0.010      0.030      0.436
 H2   C10 #17    O3     5    1    6    0     111.201      2.624      0.002      0.000      0.013
 O3   C10 #17    H3     6    1    5    0     111.005      2.428      0.010      0.027      0.436
 H3   C10 #17    O3     5    1    6    0     111.005      2.428      0.002      0.000      0.013
 H1   C10 #17    H2     5    1    5    0     108.185     -0.651      0.001      0.000      0.115
 H2   C10 #17    H1     5    1    5    0     108.185     -0.651      0.002      0.000      0.115
 H1   C10 #17    H3     5    1    5    0     108.201     -0.635      0.001      0.000      0.115
 H3   C10 #17    H1     5    1    5    0     108.201     -0.635      0.002      0.000      0.115
 H2   C10 #17    H3     5    1    5    0     110.228      1.392      0.002      0.001      0.115
 H3   C10 #17    H2     5    1    5    0     110.228      1.392      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1857


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C7   C8 #15         2  2  2  2        -0.290       0.000      0.020
 C2   C1   C8   C7 #14         2  2  2  2         0.234       0.000      0.020
 C7   C1   C8   C2 #9          2  2  2  2        -0.265       0.000      0.020
 O1   C2   C1   C3 #10         6  2  2  2         0.190       0.000      0.020
 O1   C2   C3   C1 #8          6  2  2  2        -0.209       0.000      0.020
 C1   C2   C3   O1 #1          2  2  2  6         0.229       0.000      0.020
 O3   C3   C2   C4 #11         6  2  2  2        -4.275       0.008      0.020
 O3   C3   C4   C2 #9          6  2  2  2         4.073       0.007      0.020
 C2   C3   C4   O3 #3          2  2  2  6        -4.666       0.010      0.020
 F4   C4   C3   C5 #12        11  2  2  2         0.397       0.000      0.020
 F4   C4   C5   C3 #10        11  2  2  2        -0.401       0.000      0.020
 C3   C4   C5   F4 #7          2  2  2 11         0.466       0.000      0.020
 F3   C5   C4   C6 #13        11  2  2  2         0.203       0.000      0.020
 F3   C5   C6   C4 #11        11  2  2  2        -0.199       0.000      0.020
 C4   C5   C6   F3 #6          2  2  2 11         0.236       0.000      0.020
 F2   C6   C5   C7 #14        11  2  2  2        -0.167       0.000      0.020
 F2   C6   C7   C5 #12        11  2  2  2         0.170       0.000      0.020
 C5   C6   C7   F2 #5          2  2  2 11        -0.195       0.000      0.020
 F1   C7   C1   C6 #13        11  2  2  2         0.000       0.000      0.020
 F1   C7   C6   C1 #8         11  2  2  2         0.000       0.000      0.020
 C1   C7   C6   F1 #4          2  2  2 11         0.000       0.000      0.020
 C1   C8   C9   H4 #21         2  2  3  5         0.141       0.000      0.012
 C1   C8   H4   C9 #16         2  2  5  3        -0.176       0.000      0.012
 C9   C8   H4   C1 #8          3  2  5  2         0.162       0.000      0.012
 O1   C9   O2   C8 #15         6  3  7  2         0.398       0.000      0.127
 O1   C9   C8   O2 #2          6  3  2  7        -0.345       0.000      0.127
 O2   C9   C8   O1 #1          7  3  2  6         0.390       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0265


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #9      C1 #8      C7        6   2   2   2     1    -179.538     0.000   0.000   1.800   0.000
 O1   C2 #9      C1 #8      C8        6   2   2   2     1       0.157     0.000   0.000   1.800   0.000
 O1   C2 #9      C3 #10     O3        6   2   2   6     0      -2.904     0.031   0.000  12.000   0.000
 O1   C2 #9      C3 #10     C4        6   2   2   2     0    -177.554     0.022   0.000  12.000   0.000
 O1   C9 #16     C8 #15     C1        6   3   2   2     1      -0.005    -0.143  -0.143   1.466   0.000
 O1   C9 #16     C8 #15     H4        6   3   2   5     1     179.826     0.000   0.359   1.539   0.194
 O2   C9 #16     O1 #1      C2        7   3   6   2     0     179.674     0.000  -0.168   6.572  -0.151
 O2   C9 #16     C8 #15     C1        7   3   2   2     1    -179.589     0.000   0.362   1.978   0.000
 O2   C9 #16     C8 #15     H4        7   3   2   5     1       0.242     0.000   0.000   2.046   0.000
 O3   C3 #10     C2 #9      C1        6   2   2   2     0     177.365     0.025   0.000  12.000   0.000
 O3   C3 #10     C4 #11     F4        6   2   2  11     1       2.531     0.004   0.000   1.800   0.000
 O3   C3 #10     C4 #11     C5        6   2   2   2     1    -177.982     0.002   0.000   1.800   0.000
 F1   C7 #14     C1 #8      C2       11   2   2   2     1     178.372     0.001   0.000   1.800   0.000
 F1   C7 #14     C1 #8      C8       11   2   2   2     1      -1.284     0.001   0.000   1.800   0.000
 F1   C7 #14     C6 #13     F2       11   2   2  11     0       0.033     0.000   0.000  12.000   0.000
 F1   C7 #14     C6 #13     C5       11   2   2   2     0     179.815     0.000   0.000  12.000   0.000
 F2   C6 #13     C5 #12     F3       11   2   2  11     1       1.161     0.001   0.000   1.800   0.000
 F2   C6 #13     C5 #12     C4       11   2   2   2     1    -178.581     0.001   0.000   1.800   0.000
 F2   C6 #13     C7 #14     C1       11   2   2   2     0     179.982     0.000   0.000  12.000   0.000
 F3   C5 #12     C4 #11     F4       11   2   2  11     0       0.020     0.000   0.000  12.000   0.000
 F3   C5 #12     C4 #11     C3       11   2   2   2     0    -179.462     0.001   0.000  12.000   0.000
 F3   C5 #12     C6 #13     C7       11   2   2   2     1    -178.625     0.001   0.000   1.800   0.000
 F4   C4 #11     C3 #10     C2       11   2   2   2     1     177.436     0.004   0.000   1.800   0.000
 F4   C4 #11     C5 #12     C6       11   2   2   2     0     179.757     0.000   0.000  12.000   0.000
 C1   C2 #9      O1 #1      C9        2   2   6   3     2      -0.155     0.000   0.000   3.600   0.000
 C1   C2 #9      C3 #10     C4        2   2   2   2     0       2.714     0.027   0.000  12.000   0.000
 C1   C7 #14     C6 #13     C5        2   2   2   2     0      -0.236     0.000   0.000  12.000   0.000
 C2   O1 #1      C9 #16     C8        2   6   3   2     2       0.099     0.000   0.000   5.500   0.000
 C2   C1 #8      C7 #14     C6        2   2   2   2     1      -1.578     0.971   0.094   1.621   0.877
 C2   C1 #8      C8 #15     C9        2   2   2   3     0      -0.090     0.000   0.000  12.000   0.000
 C2   C1 #8      C8 #15     H4        2   2   2   5     0    -179.907     0.000   0.000  12.000   0.000
 C2   C3 #10     O3 #3      C10       2   2   6   1     0      95.071     2.366  -1.953   3.953  -1.055
 C2   C3 #10     C4 #11     C5        2   2   2   2     1      -3.078     0.970   0.094   1.621   0.877
 C3   O3 #3      C10 #17    H1        2   6   1   5     0    -179.231     0.000   0.000   0.000   0.306
 C3   O3 #3      C10 #17    H2        2   6   1   5     0      62.275     0.001   0.000   0.000   0.306
 C3   O3 #3      C10 #17    H3        2   6   1   5     0     -60.831     0.000   0.000   0.000   0.306
 C3   C2 #9      O1 #1      C9        2   2   6   3     0    -179.932     0.000  -1.712   2.596  -0.330
 C3   C2 #9      C1 #8      C7        2   2   2   2     1       0.218     0.971   0.094   1.621   0.877
 C3   C2 #9      C1 #8      C8        2   2   2   2     1     179.913     0.000   0.094   1.621   0.877
 C3   C4 #11     C5 #12     C6        2   2   2   2     0       0.275     0.000   0.000  12.000   0.000
 C4   C3 #10     O3 #3      C10       2   2   6   1     2     -89.598     3.600   0.000   3.600   0.000
 C4   C5 #12     C6 #13     C7        2   2   2   2     1       1.633     0.971   0.094   1.621   0.877
 C6   C7 #14     C1 #8      C8        2   2   2   2     1     178.766     0.002   0.094   1.621   0.877
 C7   C1 #8      C8 #15     C9        2   2   2   3     0     179.632     0.000   0.000  12.000   0.000
 C7   C1 #8      C8 #15     H4        2   2   2   5     0      -0.185     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.8308


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.779    13.141    33.487   -20.346    -5.329     5.967

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       2.747    0.794    1.609   -0.815    7.199  3.558  0.076 
 F2 #5      F1 #4       2.570    0.088    0.518   -0.431    2.124  2.992  0.080 
 F3 #6      F2 #5       2.555    0.108    0.556   -0.448    2.137  2.992  0.080 
 F4 #7      O3 #3       2.579    0.677    1.388   -0.711    5.051  3.331  0.068 
 F4 #7      F3 #6       2.537    0.135    0.604   -0.469    2.152  2.992  0.080 
 C1 #8      O2 #2       3.404    0.040    0.342   -0.303    0.000  3.916  0.061 
 C1 #8      O3 #3       3.734   -0.055    0.122   -0.177    0.000  3.936  0.063 
 C1 #8      F2 #5       3.672   -0.043    0.068   -0.111    0.000  3.797  0.045 
 C2 #9      O2 #2       3.378    0.057    0.376   -0.319   -3.177  3.916  0.061 
 C2 #9      F1 #4       3.749   -0.044    0.052   -0.097   -0.752  3.797  0.045 
 C2 #9      F4 #7       3.648   -0.042    0.074   -0.116   -0.772  3.797  0.045 
 C3 #10     F3 #6       3.699   -0.044    0.062   -0.106   -0.762  3.797  0.045 
 C4 #11     O1 #1       3.766   -0.058    0.110   -0.167   -2.212  3.936  0.063 
 C4 #11     F2 #5       3.649   -0.042    0.074   -0.116   -1.505  3.797  0.045 
 C4 #11     C1 #8       3.112    1.208    2.141   -0.934    0.000  4.193  0.068 
 C5 #12     O1 #1       4.501   -0.041    0.011   -0.052   -2.473  3.936  0.063 
 C5 #12     O3 #3       3.678   -0.048    0.147   -0.195   -3.562  3.936  0.063 
 C5 #12     F1 #4       3.690   -0.043    0.064   -0.108   -1.489  3.797  0.045 
 C5 #12     C1 #8       3.103    1.253    2.204   -0.951    0.000  4.193  0.068 
 C5 #12     C2 #9       3.111    1.214    2.149   -0.936    0.903  4.193  0.068 
 C6 #13     O1 #1       4.491   -0.042    0.011   -0.053   -2.478  3.936  0.063 
 C6 #13     F4 #7       3.685   -0.043    0.065   -0.108   -1.490  3.797  0.045 
 C6 #13     C2 #9       3.155    1.010    1.865   -0.855    0.891  4.193  0.068 
 C6 #13     C3 #10      3.184    0.896    1.704   -0.807    0.883  4.193  0.068 
 C7 #14     O1 #1       3.721   -0.054    0.127   -0.181   -2.238  3.936  0.063 
 C7 #14     F3 #6       3.636   -0.041    0.077   -0.118   -1.510  3.797  0.045 
 C7 #14     C3 #10      3.191    0.868    1.663   -0.795    0.881  4.193  0.068 
 C7 #14     C4 #11      3.135    1.099    1.989   -0.890    1.748  4.193  0.068 
 C8 #15     F1 #4       2.749    1.077    1.796   -0.719    1.804  3.797  0.045 
 C8 #15     C3 #10      3.542    0.127    0.534   -0.407   -0.721  4.193  0.068 
 C8 #15     C4 #11      4.387   -0.063    0.038   -0.101   -1.517  4.193  0.068 
 C8 #15     C5 #12      4.432   -0.061    0.033   -0.094   -1.502  4.193  0.068 
 C8 #15     C6 #13      3.683    0.022    0.337   -0.315   -1.352  4.193  0.068 
 C9 #16     O3 #3       4.076   -0.058    0.027   -0.085  -20.255  3.799  0.067 
 C9 #16     C3 #10      3.473    0.111    0.502   -0.391    3.825  4.095  0.067 
 C9 #16     C4 #11      4.686   -0.044    0.012   -0.055    7.397  4.095  0.067 
 C9 #16     C6 #13      4.717   -0.042    0.011   -0.053    7.348  4.095  0.067 
 C9 #16     C7 #14      3.632    0.004    0.297   -0.292    7.135  4.095  0.067 
 C10 #17    O1 #1       3.377   -0.011    0.268   -0.279   -6.151  3.771  0.068 
 C10 #17    F4 #7       3.102    0.053    0.327   -0.275   -4.411  3.604  0.052 
 C10 #17    C1 #8       4.477   -0.052    0.020   -0.072    0.000  4.075  0.067 
 C10 #17    C2 #9       3.163    0.641    1.329   -0.688    1.665  4.075  0.067 
 C10 #17    C4 #11      3.120    0.783    1.534   -0.751    3.289  4.075  0.067 
 C10 #17    C5 #12      4.362   -0.058    0.028   -0.085    3.151  4.075  0.067 
 H1 #18     C3 #10      3.258    0.027    0.159   -0.132    0.000  3.793  0.025 
 H1 #18     C4 #11      4.030   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2 #19     F4 #7       2.645    0.002    0.177   -0.174    0.000  2.981  0.040 
 H2 #19     C2 #9       3.652   -0.023    0.040   -0.063    0.000  3.793  0.025 
 H2 #19     C3 #10      2.631    0.960    1.481   -0.521    0.000  3.793  0.025 
 H2 #19     C4 #11      2.910    0.280    0.554   -0.273    0.000  3.793  0.025 
 H2 #19     C5 #12      4.046   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H3 #20     O1 #1       2.960   -0.001    0.150   -0.151    0.000  3.325  0.035 
 H3 #20     C2 #9       3.007    0.171    0.392   -0.222    0.000  3.793  0.025 
 H3 #20     C3 #10      2.617    1.015    1.554   -0.539    0.000  3.793  0.025 
 H3 #20     C4 #11      3.626   -0.022    0.043   -0.066    0.000  3.793  0.025 
 H4 #21     O1 #1       3.333   -0.035    0.034   -0.069   -2.503  3.325  0.035 
 H4 #21     O2 #2       2.733    0.096    0.332   -0.237   -7.651  3.280  0.036 
 H4 #21     F1 #4       2.593    0.025    0.223   -0.198   -2.817  2.981  0.040 
 H4 #21     C2 #9       3.292    0.017    0.141   -0.124    0.857  3.793  0.025 
 H4 #21     C7 #14      2.822    0.425    0.759   -0.333    1.945  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIYREO

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        81    C1 #2        80    N2 #3        81    C2 #4        78
 C3 #5        78    C4 #6         1    C5 #7         1    N3 #8        45
 O1 #9        32    O2 #10       32    H1 #11        5    H2 #12       36
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NIM+   C1 #2       CIM+   N2 #3       NIM+   C2 #4       C5  
 C3 #5       C5     C4 #6       CR     C5 #7       CR     N3 #8       NO2 
 O1 #9       O2N    O2 #10      O2N    H1 #11      HC     H2 #12      HIM+
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.764    C1 #2      0.650    N2 #3     -0.700    C2 #4      0.200
 C3 #5      0.442    C4 #6      0.514    C5 #7      0.000    N3 #8      0.948
 O1 #9     -0.520    O2 #10    -0.520    H1 #11     0.150    H2 #12     0.450
 H3 #13     0.150    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.500    C1 #2      0.000    N2 #3      0.500    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    N3 #8      0.000
 O1 #9      0.000    O2 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     64.27237
 
 Bond Stretching          1.26491
 Angle Bending            6.85972
 Out-of-Plane Bending     0.00123
 Stretch-Bend             0.73769
 Bond Torsion
     Rotatable Bonds     -3.27373
     Ring Bonds           0.00502
     Total Torsion       -3.26871
 Nonbonded
     vdW Repulsion       19.88339
     vdW Attraction     -12.76586
     Net vdW              7.11753
 Electrostatic           51.56000
 
     RMS gradient =  2.82E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         81   80     0      1.344    1.335    0.009     0.052     8.237
 N1 #1      C3 #5         81   78     0      1.423    1.381    0.042     0.591     5.046
 N1 #1      C4 #6         81    1     0      1.472    1.441    0.031     0.300     4.512
 C1 #2      N2 #3         80   81     0      1.335    1.335    0.000     0.000     8.237
 C1 #2      H1 #11        80    5     0      1.085    1.076    0.009     0.031     5.633
 N2 #3      C2 #4         81   78     0      1.376    1.381   -0.005     0.009     5.046
 N2 #3      H2 #12        81   36     0      1.020    1.016    0.004     0.008     6.980
 C2 #4      C3 #5         78   78     0      1.373    1.374   -0.001     0.000     5.573
 C2 #4      H3 #13        78    5     0      1.077    1.080   -0.003     0.003     5.506
 C3 #5      N3 #8         78   45     0      1.410    1.385    0.025     0.239     5.724
 C4 #6      C5 #7          1    1     0      1.517    1.508    0.009     0.022     4.258
 C4 #6      H4 #14         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #6      H5 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #7      H6 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #7      H7 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #7      H8 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 N3 #8      O1 #9         45   32     0      1.235    1.233    0.002     0.002     9.420
 N3 #8      O2 #10        45   32     0      1.233    1.233    0.000     0.000     9.420

      TOTAL BOND STRAIN ENERGY =     1.2649


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3    80   81   78    0     108.713    110.556     -1.843      0.072      0.957
 C1   N1 #1      C4    80   81    1    0     122.883    126.324     -3.441      0.238      0.895
 C3   N1 #1      C4    78   81    1    0     128.404    126.535      1.869      0.066      0.879
 N1   C1 #2      N2    81   80   81    0     107.856    108.609     -0.753      0.015      1.205
 N1   C1 #2      H1    81   80    5    0     126.294    125.682      0.612      0.005      0.651
 N2   C1 #2      H1    81   80    5    0     125.850    125.682      0.168      0.000      0.651
 C1   N2 #3      C2    80   81   78    0     110.536    110.556     -0.020      0.000      0.957
 C1   N2 #3      H2    80   81   36    0     124.080    124.787     -0.707      0.006      0.575
 C2   N2 #3      H2    78   81   36    0     125.384    124.658      0.726      0.007      0.578
 N2   C2 #4      C3    81   78   78    0     107.118    105.130      1.988      0.111      1.302
 N2   C2 #4      H3    81   78    5    0     118.950    109.881      9.069      0.915      0.542
 C3   C2 #4      H3    78   78    5    0     133.932    128.000      5.932      0.404      0.546
 N1   C3 #5      C2    81   78   78    0     105.773    105.130      0.643      0.012      1.302
 N1   C3 #5      N3    81   78   45    0     126.246    112.926     13.320      4.290      1.216
 C2   C3 #5      N3    78   78   45    0     127.981    125.050      2.931      0.169      0.915
 N1   C4 #6      C5    81    1    1    0     111.499    109.837      1.662      0.066      1.108
 N1   C4 #6      H4    81    1    5    0     107.458    107.870     -0.412      0.003      0.721
 N1   C4 #6      H5    81    1    5    0     110.196    107.870      2.326      0.084      0.721
 C5   C4 #6      H4     1    1    5    0     109.196    110.549     -1.353      0.026      0.636
 C5   C4 #6      H5     1    1    5    0     112.171    110.549      1.622      0.036      0.636
 H4   C4 #6      H5     5    1    5    0     106.059    108.836     -2.777      0.089      0.516
 C4   C5 #7      H6     1    1    5    0     110.607    110.549      0.058      0.000      0.636
 C4   C5 #7      H7     1    1    5    0     111.504    110.549      0.955      0.013      0.636
 C4   C5 #7      H8     1    1    5    0     110.462    110.549     -0.087      0.000      0.636
 H6   C5 #7      H7     5    1    5    0     107.465    108.836     -1.371      0.021      0.516
 H6   C5 #7      H8     5    1    5    0     108.299    108.836     -0.537      0.003      0.516
 H7   C5 #7      H8     5    1    5    0     108.387    108.836     -0.449      0.002      0.516
 C3   N3 #8      O1    78   45   32    0     115.239    114.962      0.277      0.002      1.394
 C3   N3 #8      O2    78   45   32    0     117.449    114.962      2.487      0.186      1.394
 O1   N3 #8      O2    32   45   32    0     127.311    128.036     -0.725      0.017      1.467

     TOTAL ANGLE STRAIN ENERGY =     6.8597


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3    80   81   78    0     108.713     -1.843      0.009     -0.018      0.419
 C3   N1 #1      C1    78   81   80    0     108.713     -1.843      0.042     -0.071      0.366
 C1   N1 #1      C4    80   81    1    0     122.883     -3.441      0.009     -0.025      0.300
 C4   N1 #1      C1     1   81   80    0     122.883     -3.441      0.031     -0.081      0.300
 C3   N1 #1      C4    78   81    1    0     128.404      1.869      0.042      0.059      0.300
 C4   N1 #1      C3     1   81   78    0     128.404      1.869      0.031      0.044      0.300
 N1   C1 #2      N2    81   80   81    0     107.856     -0.753      0.009     -0.013      0.732
 N2   C1 #2      N1    81   80   81    0     107.856     -0.753      0.000      0.000      0.732
 N1   C1 #2      H1    81   80    5    0     126.294      0.612      0.009      0.010      0.691
 H1   C1 #2      N1     5   80   81    0     126.294      0.612      0.009     -0.001     -0.101
 N2   C1 #2      H1    81   80    5    0     125.850      0.168      0.000      0.000      0.691
 H1   C1 #2      N2     5   80   81    0     125.850      0.168      0.009      0.000     -0.101
 C1   N2 #3      C2    80   81   78    0     110.536     -0.020      0.000      0.000      0.419
 C2   N2 #3      C1    78   81   80    0     110.536     -0.020     -0.005      0.000      0.366
 C1   N2 #3      H2    80   81   36    0     124.080     -0.707      0.000      0.000      0.422
 H2   N2 #3      C1    36   81   80    0     124.080     -0.707      0.004      0.000      0.018
 C2   N2 #3      H2    78   81   36    0     125.384      0.726     -0.005     -0.003      0.368
 H2   N2 #3      C2    36   81   78    0     125.384      0.726      0.004      0.000      0.021
 N2   C2 #4      C3    81   78   78    0     107.118      1.988     -0.005     -0.008      0.314
 C3   C2 #4      N2    78   78   81    0     107.118      1.988     -0.001      0.002     -0.398
 N2   C2 #4      H3    81   78    5    0     118.950      9.069     -0.005     -0.028      0.250
 H3   C2 #4      N2     5   78   81    0     118.950      9.069     -0.003     -0.005      0.083
 C3   C2 #4      H3    78   78    5    0     133.932      5.932     -0.001     -0.003      0.250
 H3   C2 #4      C3     5   78   78    0     133.932      5.932     -0.003     -0.011      0.279
 N1   C3 #5      C2    81   78   78    0     105.773      0.643      0.042      0.021      0.314
 C2   C3 #5      N1    78   78   81    0     105.773      0.643     -0.001      0.001     -0.398
 N1   C3 #5      N3    81   78   45    0     126.246     13.320      0.042      0.422      0.300
 N3   C3 #5      N1    45   78   81    0     126.246     13.320      0.025      0.248      0.300
 C2   C3 #5      N3    78   78   45    0     127.981      2.931     -0.001     -0.002      0.300
 N3   C3 #5      C2    45   78   78    0     127.981      2.931      0.025      0.055      0.300
 N1   C4 #6      C5    81    1    1    0     111.499      1.662      0.031      0.039      0.300
 C5   C4 #6      N1     1    1   81    0     111.499      1.662      0.009      0.011      0.300
 N1   C4 #6      H4    81    1    5    0     107.458     -0.412      0.031     -0.010      0.300
 H4   C4 #6      N1     5    1   81    0     107.458     -0.412      0.004      0.000      0.100
 N1   C4 #6      H5    81    1    5    0     110.196      2.326      0.031      0.055      0.300
 H5   C4 #6      N1     5    1   81    0     110.196      2.326      0.000      0.000      0.100
 C5   C4 #6      H4     1    1    5    0     109.196     -1.353      0.009     -0.007      0.227
 H4   C4 #6      C5     5    1    1    0     109.196     -1.353      0.004     -0.001      0.070
 C5   C4 #6      H5     1    1    5    0     112.171      1.622      0.009      0.008      0.227
 H5   C4 #6      C5     5    1    1    0     112.171      1.622      0.000      0.000      0.070
 H4   C4 #6      H5     5    1    5    0     106.059     -2.777      0.004     -0.003      0.115
 H5   C4 #6      H4     5    1    5    0     106.059     -2.777      0.000      0.000      0.115
 C4   C5 #7      H6     1    1    5    0     110.607      0.058      0.009      0.000      0.227
 H6   C5 #7      C4     5    1    1    0     110.607      0.058      0.002      0.000      0.070
 C4   C5 #7      H7     1    1    5    0     111.504      0.955      0.009      0.005      0.227
 H7   C5 #7      C4     5    1    1    0     111.504      0.955      0.001      0.000      0.070
 C4   C5 #7      H8     1    1    5    0     110.462     -0.087      0.009      0.000      0.227
 H8   C5 #7      C4     5    1    1    0     110.462     -0.087      0.001      0.000      0.070
 H6   C5 #7      H7     5    1    5    0     107.465     -1.371      0.002     -0.001      0.115
 H7   C5 #7      H6     5    1    5    0     107.465     -1.371      0.001      0.000      0.115
 H6   C5 #7      H8     5    1    5    0     108.299     -0.537      0.002      0.000      0.115
 H8   C5 #7      H6     5    1    5    0     108.299     -0.537      0.001      0.000      0.115
 H7   C5 #7      H8     5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 H8   C5 #7      H7     5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 C3   N3 #8      O1    78   45   32    0     115.239      0.277      0.025      0.005      0.300
 O1   N3 #8      C3    32   45   78    0     115.239      0.277      0.002      0.000      0.300
 C3   N3 #8      O2    78   45   32    0     117.449      2.487      0.025      0.046      0.300
 O2   N3 #8      C3    32   45   78    0     117.449      2.487      0.000      0.000      0.300
 O1   N3 #8      O2    32   45   32    0     127.311     -0.725      0.002     -0.001      0.300
 O2   N3 #8      O1    32   45   32    0     127.311     -0.725      0.000      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7377


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   C4 #6         80 81 78  1         0.142       0.000      0.025
 C1   N1   C4   C3 #5         80 81  1 78        -0.160       0.000      0.025
 C3   N1   C4   C1 #2         78 81  1 80         0.172       0.000      0.025
 N1   C1   N2   H1 #11        81 80 81  5        -0.109       0.000      0.057
 N1   C1   H1   N2 #3         81 80  5 81         0.129       0.000      0.057
 N2   C1   H1   N1 #1         81 80  5 81        -0.128       0.000      0.057
 C1   N2   C2   H2 #12        80 81 78 36         0.000       0.000      0.016
 C1   N2   H2   C2 #4         80 81 36 78         0.000       0.000      0.016
 C2   N2   H2   C1 #2         78 81 36 80         0.000       0.000      0.016
 N2   C2   C3   H3 #13        81 78 78  5         0.201       0.000      0.046
 N2   C2   H3   C3 #5         81 78  5 78        -0.220       0.000      0.046
 C3   C2   H3   N2 #3         78 78  5 81         0.267       0.000      0.046
 N1   C3   C2   N3 #8         81 78 78 45         0.000       0.000      0.045
 N1   C3   N3   C2 #4         81 78 45 78         0.000       0.000      0.045
 C2   C3   N3   N1 #1         78 78 45 81         0.000       0.000      0.045
 C3   N3   O1   O2 #10        78 45 32 32        -0.296       0.000      0.150
 C3   N3   O2   O1 #9         78 45 32 32         0.302       0.000      0.150
 O1   N3   O2   C3 #5         32 45 32 78        -0.337       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0012


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       81  80  81  78     0      -0.249     0.000   0.000   4.000   0.000
 N1   C1 #2      N2 #3      H2       81  80  81  36     0     179.804     0.000   0.000   4.000   0.000
 N1   C3 #5      C2 #4      N2       81  78  78  81     0       0.419     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      H3       81  78  78   5     0    -179.861     0.000   0.000   7.000   0.000
 N1   C3 #5      N3 #8      O1       81  78  45  32     0     176.214     0.008   0.000   1.800   0.000
 N1   C3 #5      N3 #8      O2       81  78  45  32     0      -4.119     0.009   0.000   1.800   0.000
 N1   C4 #6      C5 #7      H6       81   1   1   5     0      59.138     0.000   0.000   0.000   0.300
 N1   C4 #6      C5 #7      H7       81   1   1   5     0     -60.384     0.000   0.000   0.000   0.300
 N1   C4 #6      C5 #7      H8       81   1   1   5     0     179.027     0.000   0.000   0.000   0.300
 C1   N1 #1      C3 #5      C2       80  81  78  78     0      -0.581     0.000   0.000   4.000   0.000
 C1   N1 #1      C3 #5      N3       80  81  78  45     0     179.368     0.000   0.000   4.000   0.000
 C1   N1 #1      C4 #6      C5       80  81   1   1     0     -93.715     0.000   0.000   0.000   0.000
 C1   N1 #1      C4 #6      H4       80  81   1   5     0      25.911     0.000   0.000   0.000   0.000
 C1   N1 #1      C4 #6      H5       80  81   1   5     0     141.041     0.000   0.000   0.000   0.000
 C1   N2 #3      C2 #4      C3       80  81  78  78     0      -0.122     0.000   0.000   4.000   0.000
 C1   N2 #3      C2 #4      H3       80  81  78   5     0    -179.892     0.000   0.000   4.000   0.000
 N2   C1 #2      N1 #1      C3       81  80  81  78     0       0.512     0.000   0.000   4.000   0.000
 N2   C1 #2      N1 #1      C4       81  80  81   1     0    -179.318     0.001   0.000   4.000   0.000
 N2   C2 #4      C3 #5      N3       81  78  78  45     0    -179.529     0.000   0.000   7.000   0.000
 C2   N2 #3      C1 #2      H1       78  81  80   5     0     179.885     0.000   0.000   4.000   0.000
 C2   C3 #5      N1 #1      C4       78  78  81   1     0     179.238     0.001   0.000   4.000   0.000
 C2   C3 #5      N3 #8      O1       78  78  45  32     0      -3.848     0.008   0.000   1.800   0.000
 C2   C3 #5      N3 #8      O2       78  78  45  32     0     175.818     0.010   0.000   1.800   0.000
 C3   N1 #1      C1 #2      H1       78  81  80   5     0    -179.623     0.000   0.000   4.000   0.000
 C3   N1 #1      C4 #6      C5       78  81   1   1     0      86.490     0.000   0.000   0.000   0.000
 C3   N1 #1      C4 #6      H4       78  81   1   5     0    -153.884     0.000   0.000   0.000   0.000
 C3   N1 #1      C4 #6      H5       78  81   1   5     0     -38.754     0.000   0.000   0.000   0.000
 C3   C2 #4      N2 #3      H2       78  78  81  36     0     179.823     0.000   0.000   4.000   0.000
 C4   N1 #1      C1 #2      H1        1  81  80   5     0       0.546     0.000   0.000   4.000   0.000
 C4   N1 #1      C3 #5      N3        1  81  78  45     0      -0.813     0.001   0.000   4.000   0.000
 N3   C3 #5      C2 #4      H3       45  78  78   5     0       0.192     0.000   0.000   7.000   0.000
 H1   C1 #2      N2 #3      H2        5  80  81  36     0      -0.061     0.000   0.000   4.000   0.000
 H2   N2 #3      C2 #4      H3       36  81  78   5     0       0.053     0.000   0.000   4.000   0.000
 H4   C4 #6      C5 #7      H6        5   1   1   5     0     -59.454    -0.814   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H7        5   1   1   5     0    -178.976     0.000   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H8        5   1   1   5     0      60.435    -0.836   0.284  -1.386   0.314
 H5   C4 #6      C5 #7      H6        5   1   1   5     0    -176.723    -0.002   0.284  -1.386   0.314
 H5   C4 #6      C5 #7      H7        5   1   1   5     0      63.754    -0.907   0.284  -1.386   0.314
 H5   C4 #6      C5 #7      H8        5   1   1   5     0     -56.834    -0.749   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -3.2687


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    55.404     7.118    19.883   -12.766    51.560    -3.274

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      N2 #3       3.578   -0.054    0.155   -0.209  -24.697  3.819  0.068 
 C4 #6      C2 #4       3.671   -0.018    0.245   -0.263    6.881  4.075  0.067 
 C5 #7      C1 #2       3.329    0.104    0.493   -0.389    0.000  3.914  0.068 
 C5 #7      N2 #3       4.379   -0.044    0.011   -0.056    0.000  3.819  0.068 
 C5 #7      C2 #4       4.444   -0.054    0.022   -0.075    0.000  4.075  0.067 
 C5 #7      C3 #5       3.395    0.177    0.613   -0.436    0.000  4.075  0.067 
 N3 #8      C1 #2       3.610   -0.032    0.223   -0.255   41.927  3.962  0.070 
 N3 #8      N2 #3       3.590   -0.048    0.180   -0.227  -45.406  3.872  0.069 
 N3 #8      C4 #6       3.171    0.452    1.066   -0.614   37.674  3.984  0.070 
 N3 #8      C5 #7       3.754   -0.058    0.148   -0.206    0.000  3.984  0.070 
 O1 #9      N1 #1       3.583   -0.073    0.094   -0.167   27.236  3.650  0.074 
 O1 #9      N2 #3       4.101   -0.053    0.016   -0.069   29.117  3.650  0.074 
 O1 #9      C2 #4       2.782    2.156    3.403   -1.247   -9.145  3.955  0.064 
 O1 #9      C4 #6       4.389   -0.043    0.010   -0.053  -19.996  3.795  0.069 
 O2 #10     N1 #1       2.821    0.760    1.547   -0.787   34.463  3.650  0.074 
 O2 #10     C1 #2       4.117   -0.056    0.022   -0.078  -26.938  3.767  0.070 
 O2 #10     C2 #4       3.564   -0.018    0.236   -0.254   -7.168  3.955  0.064 
 O2 #10     C4 #6       2.845    1.083    1.975   -0.892  -30.663  3.795  0.069 
 O2 #10     C5 #7       3.237    0.097    0.485   -0.389    0.000  3.795  0.069 
 H1 #11     C2 #4       3.274    0.022    0.150   -0.128    2.248  3.793  0.025 
 H1 #11     C3 #5       3.303    0.015    0.136   -0.121    4.925  3.793  0.025 
 H1 #11     C4 #6       2.809    0.248    0.528   -0.280    6.715  3.599  0.028 
 H1 #11     C5 #7       3.547   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H2 #12     N1 #1       3.145   -0.036    0.036   -0.072  -26.800  3.146  0.036 
 H2 #12     C3 #5       3.197   -0.025    0.069   -0.094   15.258  3.403  0.031 
 H2 #12     H1 #11      2.542   -0.010    0.068   -0.078    6.485  2.792  0.021 
 H3 #13     N1 #1       3.300   -0.032    0.050   -0.081   -8.520  3.409  0.033 
 H3 #13     C1 #2       3.226   -0.010    0.100   -0.110    7.413  3.563  0.029 
 H3 #13     N3 #8       3.007    0.104    0.305   -0.201   11.585  3.667  0.028 
 H3 #13     O1 #9       2.827    0.076    0.291   -0.215   -9.004  3.368  0.034 
 H3 #13     H2 #12      2.491   -0.002    0.087   -0.089    6.617  2.792  0.021 
 H4 #14     C1 #2       2.579    0.697    1.161   -0.465    0.000  3.563  0.029 
 H4 #14     C3 #5       3.413   -0.006    0.092   -0.098    0.000  3.793  0.025 
 H4 #14     H1 #11      2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H5 #15     C1 #2       3.284   -0.018    0.080   -0.098    0.000  3.563  0.029 
 H5 #15     C2 #4       4.055   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H5 #15     C3 #5       2.826    0.418    0.748   -0.330    0.000  3.793  0.025 
 H5 #15     N3 #8       2.968    0.134    0.353   -0.219    0.000  3.667  0.028 
 H5 #15     O2 #10      2.376    1.118    1.774   -0.656    0.000  3.368  0.034 
 H6 #16     N1 #1       2.729    0.193    0.470   -0.278    0.000  3.409  0.033 
 H6 #16     C1 #2       3.164    0.001    0.126   -0.125    0.000  3.563  0.029 
 H6 #16     C3 #5       3.760   -0.025    0.028   -0.052    0.000  3.793  0.025 
 H6 #16     H4 #14      2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H6 #16     H5 #15      3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H7 #17     N1 #1       2.752    0.166    0.430   -0.263    0.000  3.409  0.033 
 H7 #17     C1 #2       3.762   -0.026    0.014   -0.040    0.000  3.563  0.029 
 H7 #17     C3 #5       3.221    0.039    0.181   -0.142    0.000  3.793  0.025 
 H7 #17     N3 #8       3.267   -0.001    0.117   -0.118    0.000  3.667  0.028 
 H7 #17     O2 #10      2.695    0.203    0.496   -0.293    0.000  3.368  0.034 
 H7 #17     H4 #14      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #17     H5 #15      2.565    0.019    0.131   -0.112    0.000  2.970  0.022 
 H8 #18     N1 #1       3.418   -0.033    0.032   -0.064    0.000  3.409  0.033 
 H8 #18     H4 #14      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H8 #18     H5 #15      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIYTOA

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C1 #2        37    O1 #3        35    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C1 #2       CB     O1 #3       OM2    C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C1 #2      0.139    O1 #3     -0.829    C2 #4     -0.150
 C3 #5     -0.150    C4 #6     -0.150    C5 #7      0.160    H1 #8      0.150
 H2 #9      0.150    H3 #10     0.150    H4 #11     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3     -1.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -14.13829
 
 Bond Stretching          0.84857
 Angle Bending            4.41722
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.12930
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       22.36664
     vdW Attraction      -8.75421
     Net vdW             13.61244
 Electrostatic          -32.88722
 
     RMS gradient =  3.25E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         38   37     0      1.355    1.333    0.022     0.196     5.737
 N1 #1      C5 #7         38   37     0      1.351    1.333    0.018     0.134     5.737
 C1 #2      O1 #3         37   35     0      1.270    1.262    0.008     0.049     9.767
 C1 #2      C2 #4         37   37     0      1.398    1.374    0.024     0.225     5.573
 C2 #4      C3 #5         37   37     0      1.396    1.374    0.022     0.189     5.573
 C2 #4      H1 #8         37    5     0      1.086    1.084    0.002     0.002     5.306
 C3 #5      C4 #6         37   37     0      1.383    1.374    0.009     0.031     5.573
 C3 #5      H2 #9         37    5     0      1.083    1.084   -0.001     0.000     5.306
 C4 #6      C5 #7         37   37     0      1.381    1.374    0.007     0.018     5.573
 C4 #6      H3 #10        37    5     0      1.081    1.084   -0.003     0.004     5.306
 C5 #7      H4 #11        37    5     0      1.084    1.084    0.000     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     0.8486


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   38   37    0     119.255    115.406      3.849      0.343      1.085
 N1   C1 #2      O1    38   37   35    0     117.489    124.980     -7.491      1.537      1.187
 N1   C1 #2      C2    38   37   37    0     118.909    126.139     -7.230      0.718      0.596
 O1   C1 #2      C2    35   37   37    0     123.603    131.858     -8.255      1.523      0.964
 C1   C2 #4      C3    37   37   37    0     121.276    119.977      1.299      0.025      0.669
 C1   C2 #4      H1    37   37    5    0     118.723    120.571     -1.848      0.043      0.563
 C3   C2 #4      H1    37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C2   C3 #5      C4    37   37   37    0     118.989    119.977     -0.988      0.014      0.669
 C2   C3 #5      H2    37   37    5    0     119.892    120.571     -0.679      0.006      0.563
 C4   C3 #5      H2    37   37    5    0     121.119    120.571      0.548      0.004      0.563
 C3   C4 #6      C5    37   37   37    0     117.260    119.977     -2.717      0.110      0.669
 C3   C4 #6      H3    37   37    5    0     121.667    120.571      1.096      0.015      0.563
 C5   C4 #6      H3    37   37    5    0     121.073    120.571      0.502      0.003      0.563
 N1   C5 #7      C4    38   37   37    0     124.311    126.139     -1.828      0.044      0.596
 N1   C5 #7      H4    38   37    5    0     114.373    115.588     -1.215      0.023      0.693
 C4   C5 #7      H4    37   37    5    0     121.316    120.571      0.745      0.007      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.4172


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   38   37    0     119.255      3.849      0.022     -0.074     -0.342
 C5   N1 #1      C1    37   38   37    0     119.255      3.849      0.018     -0.061     -0.342
 N1   C1 #2      O1    38   37   35    0     117.489     -7.491      0.022     -0.126      0.300
 O1   C1 #2      N1    35   37   38    0     117.489     -7.491      0.008     -0.047      0.300
 N1   C1 #2      C2    38   37   37    0     118.909     -7.230      0.022      0.189     -0.466
 C2   C1 #2      N1    37   37   38    0     118.909     -7.230      0.024      0.187     -0.424
 O1   C1 #2      C2    35   37   37    0     123.603     -8.255      0.008     -0.052      0.300
 C2   C1 #2      O1    37   37   35    0     123.603     -8.255      0.024     -0.151      0.300
 C1   C2 #4      C3    37   37   37    0     121.276      1.299      0.024     -0.033     -0.411
 C3   C2 #4      C1    37   37   37    0     121.276      1.299      0.022     -0.030     -0.411
 C1   C2 #4      H1    37   37    5    0     118.723     -1.848      0.024     -0.028      0.250
 H1   C2 #4      C1     5   37   37    0     118.723     -1.848      0.002     -0.003      0.279
 C3   C2 #4      H1    37   37    5    0     120.000     -0.571      0.022     -0.008      0.250
 H1   C2 #4      C3     5   37   37    0     120.000     -0.571      0.002     -0.001      0.279
 C2   C3 #5      C4    37   37   37    0     118.989     -0.988      0.022      0.023     -0.411
 C4   C3 #5      C2    37   37   37    0     118.989     -0.988      0.009      0.009     -0.411
 C2   C3 #5      H2    37   37    5    0     119.892     -0.679      0.022     -0.009      0.250
 H2   C3 #5      C2     5   37   37    0     119.892     -0.679     -0.001      0.000      0.279
 C4   C3 #5      H2    37   37    5    0     121.119      0.548      0.009      0.003      0.250
 H2   C3 #5      C4     5   37   37    0     121.119      0.548     -0.001      0.000      0.279
 C3   C4 #6      C5    37   37   37    0     117.260     -2.717      0.009      0.025     -0.411
 C5   C4 #6      C3    37   37   37    0     117.260     -2.717      0.007      0.019     -0.411
 C3   C4 #6      H3    37   37    5    0     121.667      1.096      0.009      0.006      0.250
 H3   C4 #6      C3     5   37   37    0     121.667      1.096     -0.003     -0.003      0.279
 C5   C4 #6      H3    37   37    5    0     121.073      0.502      0.007      0.002      0.250
 H3   C4 #6      C5     5   37   37    0     121.073      0.502     -0.003     -0.001      0.279
 N1   C5 #7      C4    38   37   37    0     124.311     -1.828      0.018      0.039     -0.466
 C4   C5 #7      N1    37   37   38    0     124.311     -1.828      0.007      0.013     -0.424
 N1   C5 #7      H4    38   37    5    0     114.373     -1.215      0.018     -0.022      0.389
 H4   C5 #7      N1     5   37   38    0     114.373     -1.215      0.000      0.000      0.267
 C4   C5 #7      H4    37   37    5    0     121.316      0.745      0.007      0.003      0.250
 H4   C5 #7      C4     5   37   37    0     121.316      0.745      0.000      0.000      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1293


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   O1   C2 #4         38 37 35 37         0.000       0.000      0.035
 N1   C1   C2   O1 #3         38 37 37 35         0.000       0.000      0.035
 O1   C1   C2   N1 #1         35 37 37 38         0.000       0.000      0.035
 C1   C2   C3   H1 #8         37 37 37  5         0.000       0.000      0.015
 C1   C2   H1   C3 #5         37 37  5 37         0.000       0.000      0.015
 C3   C2   H1   C1 #2         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H2 #9         37 37 37  5         0.000       0.000      0.015
 C2   C3   H2   C4 #6         37 37  5 37         0.000       0.000      0.015
 C4   C3   H2   C2 #4         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H3 #10        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #7         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #5         37 37  5 37         0.000       0.000      0.015
 N1   C5   C4   H4 #11        38 37 37  5         0.000       0.000      0.046
 N1   C5   H4   C4 #6         38 37  5 37         0.000       0.000      0.046
 C4   C5   H4   N1 #1         37 37  5 38         0.000       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #4      C3       38  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #4      H1       38  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 N1   C5 #7      C4 #6      C3       38  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 N1   C5 #7      C4 #6      H3       38  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #7      C4       37  38  37  37     0       0.001     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #7      H4       37  38  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 O1   C1 #2      N1 #1      C5       35  37  38  37     0    -180.000     0.000   0.000   7.000   0.000
 O1   C1 #2      C2 #4      C3       35  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 O1   C1 #2      C2 #4      H1       35  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C2   C1 #2      N1 #1      C5       37  37  38  37     0      -0.001     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H4       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H1       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H2       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 H1   C2 #4      C3 #5      H2        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H2   C3 #5      C4 #6      H3        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H3   C4 #6      C5 #7      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -19.275    13.612    22.367    -8.754   -32.887     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      N1 #1       2.778    2.482    3.846   -1.364    8.189  3.995  0.065 
 C3 #5      O1 #3       3.613    0.112    0.524   -0.412    8.454  4.251  0.072 
 C4 #6      C1 #2       2.792    3.994    5.856   -1.862   -1.827  4.193  0.068 
 C4 #6      O1 #3       4.062   -0.065    0.127   -0.193   10.043  4.251  0.072 
 C5 #7      O1 #3       3.477    0.283    0.812   -0.529   -9.367  4.251  0.072 
 C5 #7      C2 #4       2.692    5.621    7.968   -2.347   -2.180  4.193  0.068 
 H1 #8      N1 #1       3.348   -0.031    0.047   -0.078   -6.817  3.450  0.032 
 H1 #8      O1 #3       2.625    1.243    1.856   -0.613  -11.576  3.879  0.025 
 H1 #8      C4 #6       3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H1 #8      C5 #7       3.778   -0.025    0.026   -0.050    2.082  3.793  0.025 
 H2 #9      C1 #2       3.412   -0.006    0.092   -0.098    1.500  3.793  0.025 
 H2 #9      C5 #7       3.358    0.003    0.112   -0.109    1.754  3.793  0.025 
 H2 #9      H1 #8       2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H3 #10     N1 #1       3.385   -0.032    0.041   -0.072   -6.742  3.450  0.032 
 H3 #10     C1 #2       3.872   -0.024    0.019   -0.043    1.765  3.793  0.025 
 H3 #10     C2 #4       3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H3 #10     H2 #9       2.510    0.040    0.169   -0.129    2.189  2.970  0.022 
 H4 #11     C1 #2       3.281    0.020    0.147   -0.126    1.559  3.793  0.025 
 H4 #11     C2 #4       3.774   -0.025    0.026   -0.051   -1.954  3.793  0.025 
 H4 #11     C3 #5       3.360    0.002    0.111   -0.108   -1.643  3.793  0.025 
 H4 #11     H3 #10      2.502    0.043    0.175   -0.132    2.196  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JIZWUK
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 H1 #1         5    H2 #2         5    H3 #3         5    H4 #4         5
 H5 #5         5    H6 #6         5    H7 #7         5    H8 #8         5
 H9 #9         5    S1 #10       15    N1 #11        8    SI1 #12      19
 CL1 #13      12    CL2 #14      12    CL3 #15      12    C1 #16        1
 C2 #17        1    C3 #18        1    C4 #19        1    N1F #20       8
 SI1F #21     19    C1F #22       1    CL1F #23     12    CL2F #24     12
 CL3F #25     12    C2F #26       1    C3F #27       1    C4F #28       1
 H1F #29       5    H2F #30       5    H3F #31       5    H4F #32       5
 H5F #33       5    H6F #34       5    H7F #35       5    H8F #36       5
 H9F #37       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 H1 #1       HC     H2 #2       HC     H3 #3       HC     H4 #4       HC  
 H5 #5       HC     H6 #6       HC     H7 #7       HC     H8 #8       HC  
 H9 #9       HC     S1 #10      S      N1 #11      NR     SI1 #12     SI  
 CL1 #13     CL     CL2 #14     CL     CL3 #15     CL     C1 #16      CR  
 C2 #17      CR     C3 #18      CR     C4 #19      CR     N1F #20     NR  
 SI1F #21    SI     C1F #22     CR     CL1F #23    CL     CL2F #24    CL  
 CL3F #25    CL     C2F #26     CR     C3F #27     CR     C4F #28     CR  
 H1F #29     HC     H2F #30     HC     H3F #31     HC     H4F #32     HC  
 H5F #33     HC     H6F #34     HC     H7F #35     HC     H8F #36     HC  
 H9F #37     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 H1 #1      0.000    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000    S1 #10     0.034    N1 #11    -0.634    SI1 #12    1.457
 CL1 #13   -0.370    CL2 #14   -0.370    CL3 #15   -0.370    C1 #16     0.270
 C2 #17     0.000    C3 #18     0.000    C4 #19     0.000    N1F #20   -0.634
 SI1F #21   1.457    C1F #22    0.270    CL1F #23  -0.370    CL2F #24  -0.370
 CL3F #25  -0.370    C2F #26    0.000    C3F #27    0.000    C4F #28    0.000
 H1F #29    0.000    H2F #30    0.000    H3F #31    0.000    H4F #32    0.000
 H5F #33    0.000    H6F #34    0.000    H7F #35    0.000    H8F #36    0.000
 H9F #37    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 H1 #1      0.000    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000    S1 #10     0.000    N1 #11     0.000    SI1 #12    0.000
 CL1 #13    0.000    CL2 #14    0.000    CL3 #15    0.000    C1 #16     0.000
 C2 #17     0.000    C3 #18     0.000    C4 #19     0.000    N1F #20    0.000
 SI1F #21   0.000    C1F #22    0.000    CL1F #23   0.000    CL2F #24   0.000
 CL3F #25   0.000    C2F #26    0.000    C3F #27    0.000    C4F #28    0.000
 H1F #29    0.000    H2F #30    0.000    H3F #31    0.000    H4F #32    0.000
 H5F #33    0.000    H6F #34    0.000    H7F #35    0.000    H8F #36    0.000
 H9F #37    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.13028
 
 Bond Stretching         11.92023
 Angle Bending           12.82501
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.95609
 Bond Torsion
     Rotatable Bonds    -15.69669
     Ring Bonds           0.00000
     Total Torsion      -15.69669
 Nonbonded
     vdW Repulsion       94.86556
     vdW Attraction     -63.18959
     Net vdW             31.67597
 Electrostatic          -42.89871
 
     RMS gradient =  1.85E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 H1 #1      C2 #17         5    1     0      1.090    1.093   -0.003     0.003     4.766
 H2 #2      C2 #17         5    1     0      1.097    1.093    0.004     0.006     4.766
 H3 #3      C2 #17         5    1     0      1.094    1.093    0.001     0.001     4.766
 H4 #4      C3 #18         5    1     0      1.096    1.093    0.003     0.002     4.766
 H5 #5      C3 #18         5    1     0      1.094    1.093    0.001     0.000     4.766
 H6 #6      C3 #18         5    1     0      1.098    1.093    0.005     0.007     4.766
 H7 #7      C4 #19         5    1     0      1.097    1.093    0.004     0.005     4.766
 H8 #8      C4 #19         5    1     0      1.093    1.093    0.000     0.000     4.766
 H9 #9      C4 #19         5    1     0      1.095    1.093    0.002     0.001     4.766
 S1 #10     N1 #11        15    8     0      1.712    1.652    0.060     0.934     4.060
 S1 #10     N1F #20       15    8     0      1.712    1.652    0.060     0.934     4.060
 N1 #11     SI1 #12        8   19     0      1.778    1.700    0.078     1.617     4.254
 N1 #11     C1 #16         8    1     0      1.527    1.451    0.076     1.811     5.084
 SI1 #12    CL1 #13       19   12     0      2.042    2.050   -0.008     0.014     2.838
 SI1 #12    CL2 #14       19   12     0      2.047    2.050   -0.003     0.002     2.838
 SI1 #12    CL3 #15       19   12     0      2.052    2.050    0.002     0.001     2.838
 C1 #16     C2 #17         1    1     0      1.550    1.508    0.042     0.504     4.258
 C1 #16     C3 #18         1    1     0      1.554    1.508    0.046     0.601     4.258
 C1 #16     C4 #19         1    1     0      1.548    1.508    0.040     0.450     4.258
 N1F #20    SI1F #21       8   19     0      1.778    1.700    0.078     1.617     4.254
 N1F #20    C1F #22        8    1     0      1.527    1.451    0.076     1.811     5.084
 SI1F #21   CL1F #23      19   12     0      2.042    2.050   -0.008     0.014     2.838
 SI1F #21   CL2F #24      19   12     0      2.047    2.050   -0.003     0.002     2.838
 SI1F #21   CL3F #25      19   12     0      2.052    2.050    0.002     0.001     2.838
 C1F #22    C2F #26        1    1     0      1.550    1.508    0.042     0.504     4.258
 C1F #22    C3F #27        1    1     0      1.554    1.508    0.046     0.601     4.258
 C1F #22    C4F #28        1    1     0      1.548    1.508    0.040     0.450     4.258
 C2F #26    H1F #29        1    5     0      1.090    1.093   -0.003     0.003     4.766
 C2F #26    H2F #30        1    5     0      1.097    1.093    0.004     0.006     4.766
 C2F #26    H3F #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3F #27    H4F #32        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3F #27    H5F #33        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3F #27    H6F #34        1    5     0      1.098    1.093    0.005     0.007     4.766
 C4F #28    H7F #35        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4F #28    H8F #36        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4F #28    H9F #37        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =    11.9202


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #10     N1F    8   15    8    0     110.303    105.143      5.160      0.813      1.444
 S1   N1 #11     SI1   15    8   19    0     113.628    125.674    -12.046      2.914      0.845
 S1   N1 #11     C1    15    8    1    0     118.510    118.283      0.227      0.001      1.085
 SI1  N1 #11     C1    19    8    1    0     121.365    122.759     -1.394      0.033      0.779
 N1   SI1 #12    CL1    8   19   12    0     113.755    110.683      3.072      0.159      0.786
 N1   SI1 #12    CL2    8   19   12    0     112.264    110.683      1.581      0.043      0.786
 N1   SI1 #12    CL3    8   19   12    0     115.110    110.683      4.427      0.327      0.786
 CL1  SI1 #12    CL2   12   19   12    0     106.558    104.597      1.961      0.073      0.879
 CL1  SI1 #12    CL3   12   19   12    0     104.748    104.597      0.151      0.000      0.879
 CL2  SI1 #12    CL3   12   19   12    0     103.454    104.597     -1.143      0.025      0.879
 N1   C1 #16     C2     8    1    1    0     111.579    108.290      3.289      0.180      0.777
 N1   C1 #16     C3     8    1    1    0     114.161    108.290      5.871      0.563      0.777
 N1   C1 #16     C4     8    1    1    0     111.610    108.290      3.320      0.183      0.777
 C2   C1 #16     C3     1    1    1    0     103.841    109.608     -5.767      0.645      0.851
 C2   C1 #16     C4     1    1    1    0     107.630    109.608     -1.978      0.074      0.851
 C3   C1 #16     C4     1    1    1    0     107.526    109.608     -2.082      0.082      0.851
 H1   C2 #17     H2     5    1    5    0     105.313    108.836     -3.523      0.144      0.516
 H1   C2 #17     H3     5    1    5    0     109.198    108.836      0.362      0.001      0.516
 H1   C2 #17     C1     5    1    1    0     112.253    110.549      1.704      0.040      0.636
 H2   C2 #17     H3     5    1    5    0     106.846    108.836     -1.990      0.045      0.516
 H2   C2 #17     C1     5    1    1    0     111.257    110.549      0.708      0.007      0.636
 H3   C2 #17     C1     5    1    1    0     111.644    110.549      1.095      0.017      0.636
 H4   C3 #18     H5     5    1    5    0     109.218    108.836      0.382      0.002      0.516
 H4   C3 #18     H6     5    1    5    0     106.656    108.836     -2.180      0.055      0.516
 H4   C3 #18     C1     5    1    1    0     111.337    110.549      0.788      0.009      0.636
 H5   C3 #18     H6     5    1    5    0     105.517    108.836     -3.319      0.127      0.516
 H5   C3 #18     C1     5    1    1    0     112.817    110.549      2.268      0.071      0.636
 H6   C3 #18     C1     5    1    1    0     110.958    110.549      0.409      0.002      0.636
 H7   C4 #19     H8     5    1    5    0     106.862    108.836     -1.974      0.045      0.516
 H7   C4 #19     H9     5    1    5    0     106.719    108.836     -2.117      0.051      0.516
 H7   C4 #19     C1     5    1    1    0     110.732    110.549      0.183      0.000      0.636
 H8   C4 #19     H9     5    1    5    0     107.841    108.836     -0.995      0.011      0.516
 H8   C4 #19     C1     5    1    1    0     112.236    110.549      1.687      0.039      0.636
 H9   C4 #19     C1     5    1    1    0     112.147    110.549      1.598      0.035      0.636
 S1   N1F #20    SI1F  15    8   19    0     113.628    125.674    -12.046      2.914      0.845
 S1   N1F #20    C1F   15    8    1    0     118.510    118.283      0.227      0.001      1.085
 SI1F N1F #20    C1F   19    8    1    0     121.365    122.759     -1.394      0.034      0.779
 N1F  SI1F #21   CL1F   8   19   12    0     113.755    110.683      3.072      0.159      0.786
 N1F  SI1F #21   CL2F   8   19   12    0     112.264    110.683      1.581      0.043      0.786
 N1F  SI1F #21   CL3F   8   19   12    0     115.110    110.683      4.427      0.327      0.786
 CL1F SI1F #21   CL2F  12   19   12    0     106.558    104.597      1.961      0.073      0.879
 CL1F SI1F #21   CL3F  12   19   12    0     104.748    104.597      0.151      0.000      0.879
 CL2F SI1F #21   CL3F  12   19   12    0     103.454    104.597     -1.143      0.025      0.879
 N1F  C1F #22    C2F    8    1    1    0     111.579    108.290      3.289      0.180      0.777
 N1F  C1F #22    C3F    8    1    1    0     114.161    108.290      5.871      0.563      0.777
 N1F  C1F #22    C4F    8    1    1    0     111.611    108.290      3.321      0.183      0.777
 C2F  C1F #22    C3F    1    1    1    0     103.842    109.608     -5.766      0.645      0.851
 C2F  C1F #22    C4F    1    1    1    0     107.630    109.608     -1.978      0.074      0.851
 C3F  C1F #22    C4F    1    1    1    0     107.526    109.608     -2.082      0.082      0.851
 C1F  C2F #26    H1F    1    1    5    0     112.253    110.549      1.704      0.040      0.636
 C1F  C2F #26    H2F    1    1    5    0     111.257    110.549      0.708      0.007      0.636
 C1F  C2F #26    H3F    1    1    5    0     111.644    110.549      1.095      0.017      0.636
 H1F  C2F #26    H2F    5    1    5    0     105.313    108.836     -3.523      0.144      0.516
 H1F  C2F #26    H3F    5    1    5    0     109.198    108.836      0.362      0.001      0.516
 H2F  C2F #26    H3F    5    1    5    0     106.846    108.836     -1.990      0.045      0.516
 C1F  C3F #27    H4F    1    1    5    0     111.337    110.549      0.788      0.009      0.636
 C1F  C3F #27    H5F    1    1    5    0     112.817    110.549      2.268      0.071      0.636
 C1F  C3F #27    H6F    1    1    5    0     110.958    110.549      0.409      0.002      0.636
 H4F  C3F #27    H5F    5    1    5    0     109.219    108.836      0.383      0.002      0.516
 H4F  C3F #27    H6F    5    1    5    0     106.655    108.836     -2.181      0.055      0.516
 H5F  C3F #27    H6F    5    1    5    0     105.517    108.836     -3.319      0.127      0.516
 C1F  C4F #28    H7F    1    1    5    0     110.733    110.549      0.184      0.000      0.636
 C1F  C4F #28    H8F    1    1    5    0     112.236    110.549      1.687      0.039      0.636
 C1F  C4F #28    H9F    1    1    5    0     112.147    110.549      1.598      0.035      0.636
 H7F  C4F #28    H8F    5    1    5    0     106.862    108.836     -1.974      0.045      0.516
 H7F  C4F #28    H9F    5    1    5    0     106.719    108.836     -2.117      0.051      0.516
 H8F  C4F #28    H9F    5    1    5    0     107.841    108.836     -0.995      0.011      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.8250


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #10     N1F    8   15    8    0     110.303      5.160      0.060      0.233      0.300
 N1F  S1 #10     N1     8   15    8    0     110.303      5.160      0.060      0.233      0.300
 S1   N1 #11     SI1   15    8   19    0     113.628    -12.046      0.060     -0.908      0.500
 SI1  N1 #11     S1    19    8   15    0     113.628    -12.046      0.078     -1.188      0.500
 S1   N1 #11     C1    15    8    1    0     118.510      0.227      0.060      0.017      0.500
 C1   N1 #11     S1     1    8   15    0     118.510      0.227      0.076      0.013      0.300
 SI1  N1 #11     C1    19    8    1    0     121.365     -1.394      0.078     -0.137      0.500
 C1   N1 #11     SI1    1    8   19    0     121.365     -1.394      0.076     -0.080      0.300
 N1   SI1 #12    CL1    8   19   12    0     113.755      3.072      0.078      0.151      0.250
 CL1  SI1 #12    N1    12   19    8    0     113.755      3.072     -0.008     -0.016      0.250
 N1   SI1 #12    CL2    8   19   12    0     112.264      1.581      0.078      0.078      0.250
 CL2  SI1 #12    N1    12   19    8    0     112.264      1.581     -0.003     -0.003      0.250
 N1   SI1 #12    CL3    8   19   12    0     115.110      4.427      0.078      0.218      0.250
 CL3  SI1 #12    N1    12   19    8    0     115.110      4.427      0.002      0.006      0.250
 CL1  SI1 #12    CL2   12   19   12    0     106.558      1.961     -0.008     -0.010      0.250
 CL2  SI1 #12    CL1   12   19   12    0     106.558      1.961     -0.003     -0.004      0.250
 CL1  SI1 #12    CL3   12   19   12    0     104.748      0.151     -0.008     -0.001      0.250
 CL3  SI1 #12    CL1   12   19   12    0     104.748      0.151      0.002      0.000      0.250
 CL2  SI1 #12    CL3   12   19   12    0     103.454     -1.143     -0.003      0.002      0.250
 CL3  SI1 #12    CL2   12   19   12    0     103.454     -1.143      0.002     -0.001      0.250
 N1   C1 #16     C2     8    1    1    0     111.579      3.289      0.076      0.177      0.282
 C2   C1 #16     N1     1    1    8    0     111.579      3.289      0.042      0.048      0.136
 N1   C1 #16     C3     8    1    1    0     114.161      5.871      0.076      0.315      0.282
 C3   C1 #16     N1     1    1    8    0     114.161      5.871      0.046      0.093      0.136
 N1   C1 #16     C4     8    1    1    0     111.610      3.320      0.076      0.178      0.282
 C4   C1 #16     N1     1    1    8    0     111.610      3.320      0.040      0.045      0.136
 C2   C1 #16     C3     1    1    1    0     103.841     -5.767      0.042     -0.126      0.206
 C3   C1 #16     C2     1    1    1    0     103.841     -5.767      0.046     -0.138      0.206
 C2   C1 #16     C4     1    1    1    0     107.630     -1.978      0.042     -0.043      0.206
 C4   C1 #16     C2     1    1    1    0     107.630     -1.978      0.040     -0.041      0.206
 C3   C1 #16     C4     1    1    1    0     107.526     -2.082      0.046     -0.050      0.206
 C4   C1 #16     C3     1    1    1    0     107.526     -2.082      0.040     -0.043      0.206
 H1   C2 #17     H2     5    1    5    0     105.313     -3.523     -0.003      0.003      0.115
 H2   C2 #17     H1     5    1    5    0     105.313     -3.523      0.004     -0.004      0.115
 H1   C2 #17     H3     5    1    5    0     109.198      0.362     -0.003      0.000      0.115
 H3   C2 #17     H1     5    1    5    0     109.198      0.362      0.001      0.000      0.115
 H1   C2 #17     C1     5    1    1    0     112.253      1.704     -0.003     -0.001      0.070
 C1   C2 #17     H1     1    1    5    0     112.253      1.704      0.042      0.041      0.227
 H2   C2 #17     H3     5    1    5    0     106.846     -1.990      0.004     -0.003      0.115
 H3   C2 #17     H2     5    1    5    0     106.846     -1.990      0.001     -0.001      0.115
 H2   C2 #17     C1     5    1    1    0     111.257      0.708      0.004      0.001      0.070
 C1   C2 #17     H2     1    1    5    0     111.257      0.708      0.042      0.017      0.227
 H3   C2 #17     C1     5    1    1    0     111.644      1.095      0.001      0.000      0.070
 C1   C2 #17     H3     1    1    5    0     111.644      1.095      0.042      0.026      0.227
 H4   C3 #18     H5     5    1    5    0     109.218      0.382      0.003      0.000      0.115
 H5   C3 #18     H4     5    1    5    0     109.218      0.382      0.001      0.000      0.115
 H4   C3 #18     H6     5    1    5    0     106.656     -2.180      0.003     -0.002      0.115
 H6   C3 #18     H4     5    1    5    0     106.656     -2.180      0.005     -0.003      0.115
 H4   C3 #18     C1     5    1    1    0     111.337      0.788      0.003      0.000      0.070
 C1   C3 #18     H4     1    1    5    0     111.337      0.788      0.046      0.021      0.227
 H5   C3 #18     H6     5    1    5    0     105.517     -3.319      0.001     -0.001      0.115
 H6   C3 #18     H5     5    1    5    0     105.517     -3.319      0.005     -0.004      0.115
 H5   C3 #18     C1     5    1    1    0     112.817      2.268      0.001      0.000      0.070
 C1   C3 #18     H5     1    1    5    0     112.817      2.268      0.046      0.060      0.227
 H6   C3 #18     C1     5    1    1    0     110.958      0.409      0.005      0.000      0.070
 C1   C3 #18     H6     1    1    5    0     110.958      0.409      0.046      0.011      0.227
 H7   C4 #19     H8     5    1    5    0     106.862     -1.974      0.004     -0.002      0.115
 H8   C4 #19     H7     5    1    5    0     106.862     -1.974      0.000      0.000      0.115
 H7   C4 #19     H9     5    1    5    0     106.719     -2.117      0.004     -0.002      0.115
 H9   C4 #19     H7     5    1    5    0     106.719     -2.117      0.002     -0.001      0.115
 H7   C4 #19     C1     5    1    1    0     110.732      0.183      0.004      0.000      0.070
 C1   C4 #19     H7     1    1    5    0     110.732      0.183      0.040      0.004      0.227
 H8   C4 #19     H9     5    1    5    0     107.841     -0.995      0.000      0.000      0.115
 H9   C4 #19     H8     5    1    5    0     107.841     -0.995      0.002      0.000      0.115
 H8   C4 #19     C1     5    1    1    0     112.236      1.687      0.000      0.000      0.070
 C1   C4 #19     H8     1    1    5    0     112.236      1.687      0.040      0.038      0.227
 H9   C4 #19     C1     5    1    1    0     112.147      1.598      0.002      0.000      0.070
 C1   C4 #19     H9     1    1    5    0     112.147      1.598      0.040      0.036      0.227
 S1   N1F #20    SI1F  15    8   19    0     113.628    -12.046      0.060     -0.908      0.500
 SI1F N1F #20    S1    19    8   15    0     113.628    -12.046      0.078     -1.188      0.500
 S1   N1F #20    C1F   15    8    1    0     118.510      0.227      0.060      0.017      0.500
 C1F  N1F #20    S1     1    8   15    0     118.510      0.227      0.076      0.013      0.300
 SI1F N1F #20    C1F   19    8    1    0     121.365     -1.394      0.078     -0.137      0.500
 C1F  N1F #20    SI1F   1    8   19    0     121.365     -1.394      0.076     -0.080      0.300
 N1F  SI1F #21   CL1F   8   19   12    0     113.755      3.072      0.078      0.151      0.250
 CL1F SI1F #21   N1F   12   19    8    0     113.755      3.072     -0.008     -0.016      0.250
 N1F  SI1F #21   CL2F   8   19   12    0     112.264      1.581      0.078      0.078      0.250
 CL2F SI1F #21   N1F   12   19    8    0     112.264      1.581     -0.003     -0.003      0.250
 N1F  SI1F #21   CL3F   8   19   12    0     115.110      4.427      0.078      0.218      0.250
 CL3F SI1F #21   N1F   12   19    8    0     115.110      4.427      0.002      0.006      0.250
 CL1F SI1F #21   CL2F  12   19   12    0     106.558      1.961     -0.008     -0.010      0.250
 CL2F SI1F #21   CL1F  12   19   12    0     106.558      1.961     -0.003     -0.004      0.250
 CL1F SI1F #21   CL3F  12   19   12    0     104.748      0.151     -0.008     -0.001      0.250
 CL3F SI1F #21   CL1F  12   19   12    0     104.748      0.151      0.002      0.000      0.250
 CL2F SI1F #21   CL3F  12   19   12    0     103.454     -1.143     -0.003      0.002      0.250
 CL3F SI1F #21   CL2F  12   19   12    0     103.454     -1.143      0.002     -0.001      0.250
 N1F  C1F #22    C2F    8    1    1    0     111.579      3.289      0.076      0.177      0.282
 C2F  C1F #22    N1F    1    1    8    0     111.579      3.289      0.042      0.048      0.136
 N1F  C1F #22    C3F    8    1    1    0     114.161      5.871      0.076      0.315      0.282
 C3F  C1F #22    N1F    1    1    8    0     114.161      5.871      0.046      0.093      0.136
 N1F  C1F #22    C4F    8    1    1    0     111.611      3.321      0.076      0.178      0.282
 C4F  C1F #22    N1F    1    1    8    0     111.611      3.321      0.040      0.045      0.136
 C2F  C1F #22    C3F    1    1    1    0     103.842     -5.766      0.042     -0.126      0.206
 C3F  C1F #22    C2F    1    1    1    0     103.842     -5.766      0.046     -0.138      0.206
 C2F  C1F #22    C4F    1    1    1    0     107.630     -1.978      0.042     -0.043      0.206
 C4F  C1F #22    C2F    1    1    1    0     107.630     -1.978      0.040     -0.041      0.206
 C3F  C1F #22    C4F    1    1    1    0     107.526     -2.082      0.046     -0.050      0.206
 C4F  C1F #22    C3F    1    1    1    0     107.526     -2.082      0.040     -0.043      0.206
 C1F  C2F #26    H1F    1    1    5    0     112.253      1.704      0.042      0.041      0.227
 H1F  C2F #26    C1F    5    1    1    0     112.253      1.704     -0.003     -0.001      0.070
 C1F  C2F #26    H2F    1    1    5    0     111.257      0.708      0.042      0.017      0.227
 H2F  C2F #26    C1F    5    1    1    0     111.257      0.708      0.004      0.001      0.070
 C1F  C2F #26    H3F    1    1    5    0     111.644      1.095      0.042      0.026      0.227
 H3F  C2F #26    C1F    5    1    1    0     111.644      1.095      0.001      0.000      0.070
 H1F  C2F #26    H2F    5    1    5    0     105.313     -3.523     -0.003      0.003      0.115
 H2F  C2F #26    H1F    5    1    5    0     105.313     -3.523      0.004     -0.004      0.115
 H1F  C2F #26    H3F    5    1    5    0     109.198      0.362     -0.003      0.000      0.115
 H3F  C2F #26    H1F    5    1    5    0     109.198      0.362      0.001      0.000      0.115
 H2F  C2F #26    H3F    5    1    5    0     106.846     -1.990      0.004     -0.003      0.115
 H3F  C2F #26    H2F    5    1    5    0     106.846     -1.990      0.001     -0.001      0.115
 C1F  C3F #27    H4F    1    1    5    0     111.337      0.788      0.046      0.021      0.227
 H4F  C3F #27    C1F    5    1    1    0     111.337      0.788      0.003      0.000      0.070
 C1F  C3F #27    H5F    1    1    5    0     112.817      2.268      0.046      0.060      0.227
 H5F  C3F #27    C1F    5    1    1    0     112.817      2.268      0.001      0.000      0.070
 C1F  C3F #27    H6F    1    1    5    0     110.958      0.409      0.046      0.011      0.227
 H6F  C3F #27    C1F    5    1    1    0     110.958      0.409      0.005      0.000      0.070
 H4F  C3F #27    H5F    5    1    5    0     109.219      0.383      0.003      0.000      0.115
 H5F  C3F #27    H4F    5    1    5    0     109.219      0.383      0.001      0.000      0.115
 H4F  C3F #27    H6F    5    1    5    0     106.655     -2.181      0.003     -0.002      0.115
 H6F  C3F #27    H4F    5    1    5    0     106.655     -2.181      0.005     -0.003      0.115
 H5F  C3F #27    H6F    5    1    5    0     105.517     -3.319      0.001     -0.001      0.115
 H6F  C3F #27    H5F    5    1    5    0     105.517     -3.319      0.005     -0.004      0.115
 C1F  C4F #28    H7F    1    1    5    0     110.733      0.184      0.040      0.004      0.227
 H7F  C4F #28    C1F    5    1    1    0     110.733      0.184      0.004      0.000      0.070
 C1F  C4F #28    H8F    1    1    5    0     112.236      1.687      0.040      0.038      0.227
 H8F  C4F #28    C1F    5    1    1    0     112.236      1.687      0.000      0.000      0.070
 C1F  C4F #28    H9F    1    1    5    0     112.147      1.598      0.040      0.036      0.227
 H9F  C4F #28    C1F    5    1    1    0     112.147      1.598      0.002      0.000      0.070
 H7F  C4F #28    H8F    5    1    5    0     106.862     -1.974      0.004     -0.002      0.115
 H8F  C4F #28    H7F    5    1    5    0     106.862     -1.974      0.000      0.000      0.115
 H7F  C4F #28    H9F    5    1    5    0     106.719     -2.117      0.004     -0.002      0.115
 H9F  C4F #28    H7F    5    1    5    0     106.719     -2.117      0.002     -0.001      0.115
 H8F  C4F #28    H9F    5    1    5    0     107.841     -0.995      0.000      0.000      0.115
 H9F  C4F #28    H8F    5    1    5    0     107.841     -0.995      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.9561


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   SI1  C1 #16        15  8 19  1       -24.240       0.000      0.000
 S1   N1   C1   SI1 #12       15  8  1 19        25.344       0.000      0.000
 SI1  N1   C1   S1 #10        19  8  1 15       -26.137       0.000      0.000
 S1   N1F  SI1F C1F #22       15  8 19  1       -24.240       0.000      0.000
 S1   N1F  C1F  SI1F #21      15  8  1 19        25.344       0.000      0.000
 SI1F N1F  C1F  S1 #10        19  8  1 15       -26.137       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H1   C2 #17     C1 #16     N1        5   1   1   8     0     -72.585    -1.572  -0.744  -1.235   0.337
 H1   C2 #17     C1 #16     C3        5   1   1   1     0     163.996     0.008   0.639  -0.630   0.264
 H1   C2 #17     C1 #16     C4        5   1   1   1     0      50.185     0.169   0.639  -0.630   0.264
 H2   C2 #17     C1 #16     N1        5   1   1   8     0     169.682    -0.022  -0.744  -1.235   0.337
 H2   C2 #17     C1 #16     C3        5   1   1   1     0      46.264     0.244   0.639  -0.630   0.264
 H2   C2 #17     C1 #16     C4        5   1   1   1     0     -67.548    -0.086   0.639  -0.630   0.264
 H3   C2 #17     C1 #16     N1        5   1   1   8     0      50.413    -1.322  -0.744  -1.235   0.337
 H3   C2 #17     C1 #16     C3        5   1   1   1     0     -73.006    -0.134   0.639  -0.630   0.264
 H3   C2 #17     C1 #16     C4        5   1   1   1     0     173.183     0.002   0.639  -0.630   0.264
 H4   C3 #18     C1 #16     N1        5   1   1   8     0     -57.331    -1.446  -0.744  -1.235   0.337
 H4   C3 #18     C1 #16     C2        5   1   1   1     0      64.383    -0.051   0.639  -0.630   0.264
 H4   C3 #18     C1 #16     C4        5   1   1   1     0     178.269     0.000   0.639  -0.630   0.264
 H5   C3 #18     C1 #16     N1        5   1   1   8     0      65.880    -1.545  -0.744  -1.235   0.337
 H5   C3 #18     C1 #16     C2        5   1   1   1     0    -172.406     0.002   0.639  -0.630   0.264
 H5   C3 #18     C1 #16     C4        5   1   1   1     0     -58.520     0.029   0.639  -0.630   0.264
 H6   C3 #18     C1 #16     N1        5   1   1   8     0    -175.960    -0.003  -0.744  -1.235   0.337
 H6   C3 #18     C1 #16     C2        5   1   1   1     0     -54.246     0.097   0.639  -0.630   0.264
 H6   C3 #18     C1 #16     C4        5   1   1   1     0      59.640     0.012   0.639  -0.630   0.264
 H7   C4 #19     C1 #16     N1        5   1   1   8     0     178.118    -0.001  -0.744  -1.235   0.337
 H7   C4 #19     C1 #16     C2        5   1   1   1     0      55.368     0.078   0.639  -0.630   0.264
 H7   C4 #19     C1 #16     C3        5   1   1   1     0     -55.954     0.069   0.639  -0.630   0.264
 H8   C4 #19     C1 #16     N1        5   1   1   8     0     -62.554    -1.515  -0.744  -1.235   0.337
 H8   C4 #19     C1 #16     C2        5   1   1   1     0     174.696     0.001   0.639  -0.630   0.264
 H8   C4 #19     C1 #16     C3        5   1   1   1     0      63.374    -0.039   0.639  -0.630   0.264
 H9   C4 #19     C1 #16     N1        5   1   1   8     0      59.030    -1.471  -0.744  -1.235   0.337
 H9   C4 #19     C1 #16     C2        5   1   1   1     0     -63.720    -0.043   0.639  -0.630   0.264
 H9   C4 #19     C1 #16     C3        5   1   1   1     0    -175.042     0.001   0.639  -0.630   0.264
 S1   N1 #11     SI1 #12    CL1      15   8  19  12     0     100.101     0.169   0.000   0.000   0.225
 S1   N1 #11     SI1 #12    CL2      15   8  19  12     0    -138.792     0.175   0.000   0.000   0.225
 S1   N1 #11     SI1 #12    CL3      15   8  19  12     0     -20.791     0.165   0.000   0.000   0.225
 S1   N1 #11     C1 #16     C2       15   8   1   1     0      56.626    -0.205   0.000  -0.300   0.500
 S1   N1 #11     C1 #16     C3       15   8   1   1     0     173.974     0.009   0.000  -0.300   0.500
 S1   N1 #11     C1 #16     C4       15   8   1   1     0     -63.838    -0.237   0.000  -0.300   0.500
 S1   N1F #20    SI1F #21   CL1F     15   8  19  12     0     100.101     0.169   0.000   0.000   0.225
 S1   N1F #20    SI1F #21   CL2F     15   8  19  12     0    -138.792     0.175   0.000   0.000   0.225
 S1   N1F #20    SI1F #21   CL3F     15   8  19  12     0     -20.791     0.165   0.000   0.000   0.225
 S1   N1F #20    C1F #22    C2F      15   8   1   1     0      56.626    -0.205   0.000  -0.300   0.500
 S1   N1F #20    C1F #22    C3F      15   8   1   1     0     173.974     0.009   0.000  -0.300   0.500
 S1   N1F #20    C1F #22    C4F      15   8   1   1     0     -63.838    -0.237   0.000  -0.300   0.500
 N1   S1 #10     N1F #20    SI1F      8  15   8  19     0     131.194     0.389   0.000   0.000   0.424
 N1   S1 #10     N1F #20    C1F       8  15   8   1     0     -76.660     0.076   0.000   0.000   0.424
 SI1  N1 #11     S1 #10     N1F      19   8  15   8     0     131.194     0.389   0.000   0.000   0.424
 SI1  N1 #11     C1 #16     C2       19   8   1   1     0    -153.460     0.145   0.000  -0.300   0.500
 SI1  N1 #11     C1 #16     C3       19   8   1   1     0     -36.113     0.067   0.000  -0.300   0.500
 SI1  N1 #11     C1 #16     C4       19   8   1   1     0      86.076    -0.100   0.000  -0.300   0.500
 CL1  SI1 #12    N1 #11     C1       12  19   8   1     0     -51.160     0.012   0.000   0.000   0.225
 CL2  SI1 #12    N1 #11     C1       12  19   8   1     0      69.947     0.015   0.000   0.000   0.225
 CL3  SI1 #12    N1 #11     C1       12  19   8   1     0    -172.052     0.010   0.000   0.000   0.225
 C1   N1 #11     S1 #10     N1F       1   8  15   8     0     -76.660     0.076   0.000   0.000   0.424
 N1F  C1F #22    C2F #26    H1F       8   1   1   5     0     -72.584    -1.572  -0.744  -1.235   0.337
 N1F  C1F #22    C2F #26    H2F       8   1   1   5     0     169.683    -0.022  -0.744  -1.235   0.337
 N1F  C1F #22    C2F #26    H3F       8   1   1   5     0      50.414    -1.322  -0.744  -1.235   0.337
 N1F  C1F #22    C3F #27    H4F       8   1   1   5     0     -57.332    -1.446  -0.744  -1.235   0.337
 N1F  C1F #22    C3F #27    H5F       8   1   1   5     0      65.880    -1.545  -0.744  -1.235   0.337
 N1F  C1F #22    C3F #27    H6F       8   1   1   5     0    -175.960    -0.003  -0.744  -1.235   0.337
 N1F  C1F #22    C4F #28    H7F       8   1   1   5     0     178.118    -0.001  -0.744  -1.235   0.337
 N1F  C1F #22    C4F #28    H8F       8   1   1   5     0     -62.554    -1.515  -0.744  -1.235   0.337
 N1F  C1F #22    C4F #28    H9F       8   1   1   5     0      59.030    -1.471  -0.744  -1.235   0.337
 SI1F N1F #20    C1F #22    C2F      19   8   1   1     0    -153.460     0.145   0.000  -0.300   0.500
 SI1F N1F #20    C1F #22    C3F      19   8   1   1     0     -36.112     0.067   0.000  -0.300   0.500
 SI1F N1F #20    C1F #22    C4F      19   8   1   1     0      86.076    -0.100   0.000  -0.300   0.500
 C1F  N1F #20    SI1F #21   CL1F      1   8  19  12     0     -51.160     0.012   0.000   0.000   0.225
 C1F  N1F #20    SI1F #21   CL2F      1   8  19  12     0      69.947     0.015   0.000   0.000   0.225
 C1F  N1F #20    SI1F #21   CL3F      1   8  19  12     0    -172.052     0.010   0.000   0.000   0.225
 C2F  C1F #22    C3F #27    H4F       1   1   1   5     0      64.382    -0.051   0.639  -0.630   0.264
 C2F  C1F #22    C3F #27    H5F       1   1   1   5     0    -172.406     0.002   0.639  -0.630   0.264
 C2F  C1F #22    C3F #27    H6F       1   1   1   5     0     -54.246     0.097   0.639  -0.630   0.264
 C2F  C1F #22    C4F #28    H7F       1   1   1   5     0      55.368     0.078   0.639  -0.630   0.264
 C2F  C1F #22    C4F #28    H8F       1   1   1   5     0     174.696     0.001   0.639  -0.630   0.264
 C2F  C1F #22    C4F #28    H9F       1   1   1   5     0     -63.720    -0.043   0.639  -0.630   0.264
 C3F  C1F #22    C2F #26    H1F       1   1   1   5     0     163.996     0.008   0.639  -0.630   0.264
 C3F  C1F #22    C2F #26    H2F       1   1   1   5     0      46.263     0.244   0.639  -0.630   0.264
 C3F  C1F #22    C2F #26    H3F       1   1   1   5     0     -73.005    -0.134   0.639  -0.630   0.264
 C3F  C1F #22    C4F #28    H7F       1   1   1   5     0     -55.953     0.069   0.639  -0.630   0.264
 C3F  C1F #22    C4F #28    H8F       1   1   1   5     0      63.375    -0.039   0.639  -0.630   0.264
 C3F  C1F #22    C4F #28    H9F       1   1   1   5     0    -175.042     0.001   0.639  -0.630   0.264
 C4F  C1F #22    C2F #26    H1F       1   1   1   5     0      50.185     0.169   0.639  -0.630   0.264
 C4F  C1F #22    C2F #26    H2F       1   1   1   5     0     -67.548    -0.086   0.639  -0.630   0.264
 C4F  C1F #22    C2F #26    H3F       1   1   1   5     0     173.183     0.002   0.639  -0.630   0.264
 C4F  C1F #22    C3F #27    H4F       1   1   1   5     0     178.268     0.000   0.639  -0.630   0.264
 C4F  C1F #22    C3F #27    H5F       1   1   1   5     0     -58.520     0.029   0.639  -0.630   0.264
 C4F  C1F #22    C3F #27    H6F       1   1   1   5     0      59.640     0.012   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =   -15.6967


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -26.919    31.676    94.866   -63.190   -42.899   -15.697

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      H2 #2       2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H4 #4      H3 #3       2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H6 #6      H2 #2       2.264    0.269    0.520   -0.250    0.000  2.970  0.022 
 H6 #6      H3 #3       3.107   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7 #7      H1 #1       2.914   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H7 #7      H2 #2       2.567    0.019    0.130   -0.112    0.000  2.970  0.022 
 H7 #7      H5 #5       3.034   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H7 #7      H6 #6       2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H8 #8      H5 #5       2.600    0.009    0.112   -0.103    0.000  2.970  0.022 
 H8 #8      H6 #6       3.138   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H9 #9      H1 #1       2.529    0.032    0.155   -0.123    0.000  2.970  0.022 
 S1 #10     H1 #1       3.012    0.514    1.012   -0.498    0.000  3.929  0.044 
 S1 #10     H2 #2       4.292   -0.036    0.014   -0.050    0.000  3.929  0.044 
 S1 #10     H3 #3       3.424    0.026    0.244   -0.218    0.000  3.929  0.044 
 S1 #10     H7 #7       4.289   -0.036    0.014   -0.050    0.000  3.929  0.044 
 S1 #10     H8 #8       3.709   -0.038    0.092   -0.130    0.000  3.929  0.044 
 S1 #10     H9 #9       2.953    0.675    1.241   -0.566    0.000  3.929  0.044 
 N1 #11     H1 #1       2.924    0.174    0.416   -0.241    0.000  3.667  0.028 
 N1 #11     H2 #2       3.495   -0.025    0.051   -0.076    0.000  3.667  0.028 
 N1 #11     H3 #3       2.745    0.442    0.803   -0.361    0.000  3.667  0.028 
 N1 #11     H4 #4       2.845    0.270    0.557   -0.288    0.000  3.667  0.028 
 N1 #11     H5 #5       2.930    0.168    0.406   -0.238    0.000  3.667  0.028 
 N1 #11     H6 #6       3.529   -0.026    0.045   -0.071    0.000  3.667  0.028 
 N1 #11     H7 #7       3.496   -0.025    0.051   -0.076    0.000  3.667  0.028 
 N1 #11     H8 #8       2.843    0.272    0.560   -0.289    0.000  3.667  0.028 
 N1 #11     H9 #9       2.815    0.314    0.621   -0.307    0.000  3.667  0.028 
 SI1 #12    H1 #1       4.682   -0.027    0.011   -0.038    0.000  4.290  0.033 
 SI1 #12    H3 #3       4.273   -0.033    0.035   -0.068    0.000  4.290  0.033 
 SI1 #12    H4 #4       3.353    0.289    0.619   -0.330    0.000  4.290  0.033 
 SI1 #12    H5 #5       2.982    1.274    1.972   -0.699    0.000  4.290  0.033 
 SI1 #12    H6 #6       4.295   -0.033    0.033   -0.066    0.000  4.290  0.033 
 SI1 #12    H7 #7       4.594   -0.029    0.014   -0.043    0.000  4.290  0.033 
 SI1 #12    H8 #8       3.387    0.247    0.556   -0.309    0.000  4.290  0.033 
 SI1 #12    H9 #9       4.071   -0.029    0.065   -0.094    0.000  4.290  0.033 
 CL1 #13    H5 #5       3.058    0.180    0.550   -0.371    0.000  3.713  0.053 
 CL1 #13    H8 #8       2.857    0.575    1.149   -0.574    0.000  3.713  0.053 
 CL1 #13    H9 #9       4.187   -0.037    0.011   -0.048    0.000  3.713  0.053 
 CL1 #13    S1 #10      4.217   -0.266    0.285   -0.551   -0.734  4.240  0.266 
 CL2 #14    H4 #4       2.955    0.342    0.804   -0.463    0.000  3.713  0.053 
 CL2 #14    H5 #5       3.078    0.156    0.511   -0.355    0.000  3.713  0.053 
 CL2 #14    S1 #10      4.584   -0.222    0.097   -0.319   -0.676  4.240  0.266 
 CL3 #15    S1 #10      3.404    1.487    3.701   -2.214   -0.907  4.240  0.266 
 C1 #16     CL1 #13     3.697   -0.082    0.385   -0.467   -6.642  4.017  0.136 
 C1 #16     CL2 #14     3.848   -0.126    0.234   -0.360   -6.384  4.017  0.136 
 C1 #16     CL3 #15     4.670   -0.082    0.019   -0.101   -5.272  4.017  0.136 
 C2 #17     H4 #4       2.716    0.402    0.749   -0.347    0.000  3.599  0.028 
 C2 #17     H5 #5       3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 C2 #17     H6 #6       2.624    0.623    1.057   -0.433    0.000  3.599  0.028 
 C2 #17     H7 #7       2.702    0.432    0.791   -0.359    0.000  3.599  0.028 
 C2 #17     H8 #8       3.477   -0.027    0.043   -0.070    0.000  3.599  0.028 
 C2 #17     H9 #9       2.791    0.274    0.566   -0.292    0.000  3.599  0.028 
 C2 #17     S1 #10      3.232    1.307    2.663   -1.357    0.000  4.180  0.128 
 C2 #17     SI1 #12     4.176   -0.077    0.266   -0.343    0.000  4.490  0.107 
 C3 #18     H1 #1       3.417   -0.025    0.054   -0.079    0.000  3.599  0.028 
 C3 #18     H2 #2       2.564    0.819    1.321   -0.503    0.000  3.599  0.028 
 C3 #18     H3 #3       2.797    0.265    0.553   -0.288    0.000  3.599  0.028 
 C3 #18     H7 #7       2.707    0.421    0.776   -0.355    0.000  3.599  0.028 
 C3 #18     H8 #8       2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 C3 #18     H9 #9       3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 C3 #18     S1 #10      4.171   -0.128    0.132   -0.260    0.000  4.180  0.128 
 C3 #18     SI1 #12     3.221    2.873    4.702   -1.829    0.000  4.490  0.107 
 C3 #18     CL1 #13     3.797   -0.116    0.276   -0.392    0.000  4.017  0.136 
 C3 #18     CL2 #14     3.377    0.288    1.127   -0.840    0.000  4.017  0.136 
 C4 #19     H1 #1       2.684    0.471    0.847   -0.375    0.000  3.599  0.028 
 C4 #19     H2 #2       2.813    0.244    0.522   -0.278    0.000  3.599  0.028 
 C4 #19     H3 #3       3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 C4 #19     H4 #4       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 C4 #19     H5 #5       2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 C4 #19     H6 #6       2.743    0.352    0.679   -0.326    0.000  3.599  0.028 
 C4 #19     S1 #10      3.304    0.932    2.110   -1.178    0.000  4.180  0.128 
 C4 #19     SI1 #12     3.635    0.514    1.357   -0.843    0.000  4.490  0.107 
 C4 #19     CL1 #13     3.670   -0.069    0.421   -0.490    0.000  4.017  0.136 
 N1F #20    H1 #1       2.804    0.332    0.648   -0.316    0.000  3.667  0.028 
 N1F #20    H3 #3       3.028    0.090    0.282   -0.192    0.000  3.667  0.028 
 N1F #20    H9 #9       3.957   -0.023    0.010   -0.034    0.000  3.667  0.028 
 N1F #20    SI1 #12     4.218   -0.087    0.269   -0.356  -53.913  4.516  0.114 
 N1F #20    CL3 #15     4.576   -0.099    0.030   -0.128   16.845  4.059  0.141 
 N1F #20    C1 #16      3.549   -0.002    0.294   -0.297  -11.847  3.984  0.070 
 N1F #20    C2 #17      3.220    0.347    0.904   -0.557    0.000  3.984  0.070 
 N1F #20    C4 #19      4.342   -0.057    0.023   -0.079    0.000  3.984  0.070 
 SI1F #21   H1 #1       3.061    0.953    1.544   -0.591    0.000  4.290  0.033 
 SI1F #21   H3 #3       3.968   -0.022    0.089   -0.111    0.000  4.290  0.033 
 SI1F #21   H9 #9       4.252   -0.033    0.037   -0.071    0.000  4.290  0.033 
 SI1F #21   N1 #11      4.218   -0.087    0.269   -0.356  -53.913  4.516  0.114 
 SI1F #21   SI1 #12     5.755   -0.134    0.026   -0.160  121.489  4.835  0.251 
 SI1F #21   C1 #16      4.575   -0.105    0.084   -0.189   28.249  4.490  0.107 
 SI1F #21   C2 #17      3.925    0.050    0.563   -0.513    0.000  4.490  0.107 
 SI1F #21   C4 #19      4.946   -0.083    0.030   -0.113    0.000  4.490  0.107 
 C1F #22    H3 #3       3.588   -0.028    0.029   -0.057    0.000  3.599  0.028 
 C1F #22    N1 #11      3.549   -0.002    0.294   -0.297  -11.847  3.984  0.070 
 C1F #22    SI1 #12     4.575   -0.105    0.084   -0.189   28.249  4.490  0.107 
 C1F #22    CL3 #15     4.569   -0.091    0.025   -0.117   -7.185  4.017  0.136 
 C1F #22    C1 #16      4.490   -0.045    0.012   -0.057    5.333  3.938  0.068 
 C1F #22    C2 #17      4.159   -0.061    0.033   -0.095    0.000  3.938  0.068 
 CL1F #23   S1 #10      4.217   -0.266    0.285   -0.551   -0.734  4.240  0.266 
 CL1F #23   C1F #22     3.697   -0.082    0.385   -0.467   -6.642  4.017  0.136 
 CL2F #24   H1 #1       3.331   -0.010    0.203   -0.213    0.000  3.713  0.053 
 CL2F #24   H3 #3       4.026   -0.043    0.018   -0.062    0.000  3.713  0.053 
 CL2F #24   S1 #10      4.584   -0.222    0.097   -0.319   -0.676  4.240  0.266 
 CL2F #24   C2 #17      4.167   -0.129    0.085   -0.214    0.000  4.017  0.136 
 CL2F #24   C1F #22     3.848   -0.126    0.234   -0.360   -6.384  4.017  0.136 
 CL3F #25   H1 #1       3.122    0.111    0.435   -0.324    0.000  3.713  0.053 
 CL3F #25   H9 #9       3.286    0.006    0.239   -0.233    0.000  3.713  0.053 
 CL3F #25   S1 #10      3.404    1.487    3.701   -2.214   -0.907  4.240  0.266 
 CL3F #25   N1 #11      4.576   -0.099    0.030   -0.128   16.845  4.059  0.141 
 CL3F #25   C1 #16      4.569   -0.091    0.025   -0.117   -7.185  4.017  0.136 
 CL3F #25   C2 #17      4.146   -0.131    0.090   -0.221    0.000  4.017  0.136 
 CL3F #25   C4 #19      4.262   -0.121    0.063   -0.185    0.000  4.017  0.136 
 CL3F #25   C1F #22     4.670   -0.082    0.019   -0.101   -5.272  4.017  0.136 
 C2F #26    H3 #3       3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 C2F #26    S1 #10      3.232    1.307    2.664   -1.357    0.000  4.180  0.128 
 C2F #26    N1 #11      3.220    0.347    0.904   -0.557    0.000  3.984  0.070 
 C2F #26    SI1 #12     3.925    0.050    0.563   -0.513    0.000  4.490  0.107 
 C2F #26    CL2 #14     4.167   -0.129    0.085   -0.214    0.000  4.017  0.136 
 C2F #26    CL3 #15     4.146   -0.131    0.090   -0.221    0.000  4.017  0.136 
 C2F #26    C1 #16      4.159   -0.061    0.033   -0.095    0.000  3.938  0.068 
 C2F #26    C2 #17      4.013   -0.067    0.053   -0.120    0.000  3.938  0.068 
 C2F #26    SI1F #21    4.176   -0.077    0.266   -0.343    0.000  4.490  0.107 
 C3F #27    S1 #10      4.171   -0.128    0.132   -0.260    0.000  4.180  0.128 
 C3F #27    SI1F #21    3.221    2.873    4.702   -1.829    0.000  4.490  0.107 
 C3F #27    CL1F #23    3.797   -0.116    0.276   -0.392    0.000  4.017  0.136 
 C3F #27    CL2F #24    3.377    0.288    1.128   -0.840    0.000  4.017  0.136 
 C4F #28    S1 #10      3.304    0.932    2.110   -1.178    0.000  4.180  0.128 
 C4F #28    N1 #11      4.342   -0.057    0.023   -0.079    0.000  3.984  0.070 
 C4F #28    SI1 #12     4.946   -0.083    0.030   -0.113    0.000  4.490  0.107 
 C4F #28    CL3 #15     4.262   -0.121    0.063   -0.185    0.000  4.017  0.136 
 C4F #28    SI1F #21    3.635    0.514    1.357   -0.843    0.000  4.490  0.107 
 C4F #28    CL1F #23    3.670   -0.069    0.421   -0.490    0.000  4.017  0.136 
 H1F #29    S1 #10      3.012    0.514    1.012   -0.498    0.000  3.929  0.044 
 H1F #29    N1 #11      2.804    0.332    0.648   -0.316    0.000  3.667  0.028 
 H1F #29    SI1 #12     3.061    0.953    1.544   -0.591    0.000  4.290  0.033 
 H1F #29    CL2 #14     3.331   -0.010    0.203   -0.213    0.000  3.713  0.053 
 H1F #29    CL3 #15     3.122    0.111    0.435   -0.324    0.000  3.713  0.053 
 H1F #29    N1F #20     2.924    0.174    0.416   -0.241    0.000  3.667  0.028 
 H1F #29    SI1F #21    4.682   -0.027    0.011   -0.038    0.000  4.290  0.033 
 H1F #29    C3F #27     3.417   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H1F #29    C4F #28     2.684    0.471    0.847   -0.375    0.000  3.599  0.028 
 H2F #30    S1 #10      4.292   -0.036    0.014   -0.050    0.000  3.929  0.044 
 H2F #30    N1F #20     3.495   -0.025    0.051   -0.076    0.000  3.667  0.028 
 H2F #30    C3F #27     2.564    0.818    1.321   -0.503    0.000  3.599  0.028 
 H2F #30    C4F #28     2.813    0.244    0.522   -0.278    0.000  3.599  0.028 
 H3F #31    H3 #3       2.334    0.172    0.379   -0.206    0.000  2.970  0.022 
 H3F #31    S1 #10      3.424    0.026    0.244   -0.218    0.000  3.929  0.044 
 H3F #31    N1 #11      3.028    0.090    0.282   -0.192    0.000  3.667  0.028 
 H3F #31    SI1 #12     3.968   -0.022    0.089   -0.111    0.000  4.290  0.033 
 H3F #31    CL2 #14     4.026   -0.043    0.018   -0.062    0.000  3.713  0.053 
 H3F #31    C1 #16      3.588   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H3F #31    C2 #17      3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H3F #31    N1F #20     2.745    0.442    0.803   -0.361    0.000  3.667  0.028 
 H3F #31    SI1F #21    4.273   -0.033    0.035   -0.068    0.000  4.290  0.033 
 H3F #31    C3F #27     2.797    0.265    0.553   -0.288    0.000  3.599  0.028 
 H3F #31    C4F #28     3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H4F #32    N1F #20     2.845    0.269    0.557   -0.288    0.000  3.667  0.028 
 H4F #32    SI1F #21    3.353    0.289    0.619   -0.330    0.000  4.290  0.033 
 H4F #32    CL2F #24    2.955    0.342    0.804   -0.463    0.000  3.713  0.053 
 H4F #32    C2F #26     2.716    0.402    0.749   -0.347    0.000  3.599  0.028 
 H4F #32    C4F #28     3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H4F #32    H2F #30     2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H4F #32    H3F #31     2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H5F #33    N1F #20     2.930    0.168    0.406   -0.238    0.000  3.667  0.028 
 H5F #33    SI1F #21    2.982    1.274    1.972   -0.699    0.000  4.290  0.033 
 H5F #33    CL1F #23    3.058    0.180    0.550   -0.371    0.000  3.713  0.053 
 H5F #33    CL2F #24    3.078    0.156    0.511   -0.355    0.000  3.713  0.053 
 H5F #33    C2F #26     3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H5F #33    C4F #28     2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H6F #34    N1F #20     3.529   -0.026    0.045   -0.071    0.000  3.667  0.028 
 H6F #34    SI1F #21    4.295   -0.033    0.033   -0.066    0.000  4.290  0.033 
 H6F #34    C2F #26     2.624    0.623    1.057   -0.433    0.000  3.599  0.028 
 H6F #34    C4F #28     2.743    0.352    0.678   -0.326    0.000  3.599  0.028 
 H6F #34    H2F #30     2.264    0.269    0.520   -0.250    0.000  2.970  0.022 
 H6F #34    H3F #31     3.107   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7F #35    S1 #10      4.289   -0.036    0.014   -0.050    0.000  3.929  0.044 
 H7F #35    N1F #20     3.496   -0.025    0.051   -0.076    0.000  3.667  0.028 
 H7F #35    SI1F #21    4.594   -0.029    0.014   -0.043    0.000  4.290  0.033 
 H7F #35    C2F #26     2.702    0.432    0.791   -0.359    0.000  3.599  0.028 
 H7F #35    C3F #27     2.707    0.421    0.776   -0.355    0.000  3.599  0.028 
 H7F #35    H1F #29     2.914   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H7F #35    H2F #30     2.567    0.019    0.130   -0.112    0.000  2.970  0.022 
 H7F #35    H5F #33     3.034   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H7F #35    H6F #34     2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H8F #36    S1 #10      3.709   -0.038    0.092   -0.130    0.000  3.929  0.044 
 H8F #36    N1F #20     2.843    0.272    0.560   -0.289    0.000  3.667  0.028 
 H8F #36    SI1F #21    3.387    0.247    0.556   -0.309    0.000  4.290  0.033 
 H8F #36    CL1F #23    2.857    0.575    1.149   -0.574    0.000  3.713  0.053 
 H8F #36    C2F #26     3.477   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H8F #36    C3F #27     2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H8F #36    H5F #33     2.600    0.009    0.112   -0.103    0.000  2.970  0.022 
 H8F #36    H6F #34     3.138   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H9F #37    S1 #10      2.953    0.675    1.241   -0.566    0.000  3.929  0.044 
 H9F #37    N1 #11      3.957   -0.023    0.010   -0.034    0.000  3.667  0.028 
 H9F #37    SI1 #12     4.252   -0.033    0.037   -0.071    0.000  4.290  0.033 
 H9F #37    CL3 #15     3.286    0.006    0.239   -0.233    0.000  3.713  0.053 
 H9F #37    N1F #20     2.815    0.314    0.621   -0.307    0.000  3.667  0.028 
 H9F #37    SI1F #21    4.071   -0.029    0.065   -0.094    0.000  4.290  0.033 
 H9F #37    CL1F #23    4.187   -0.037    0.011   -0.048    0.000  3.713  0.053 
 H9F #37    C2F #26     2.791    0.274    0.566   -0.292    0.000  3.599  0.028 
 H9F #37    C3F #27     3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H9F #37    H1F #29     2.529    0.032    0.155   -0.123    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: JOFDUD
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    CL1 #2       12    C1 #3         1    C2 #4         1
 C3 #5         1    N1 #6         9    C4 #7         4    O1 #8         7
 H1 #9         5    H2 #10        5    H3 #11        5    H4 #12        5
 H5 #13        5    H6 #14        5    H7 #15        5    H8 #16        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     CL1 #2      CL     C1 #3       CR     C2 #4       CR  
 C3 #5       CR     N1 #6       N=C    C4 #7       =C=    O1 #8       O=C 
 H1 #9       HC     H2 #10      HC     H3 #11      HC     H4 #12      HC  
 H5 #13      HC     H6 #14      HC     H7 #15      HC     H8 #16      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.641    CL1 #2    -0.290    C1 #3      0.209    C2 #4     -0.081
 C3 #5     -0.081    N1 #6     -0.700    C4 #7      0.787    O1 #8     -0.487
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    H8 #16     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    CL1 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N1 #6      0.000    C4 #7      0.000    O1 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    H8 #16     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -11.44908
 
 Bond Stretching          0.25235
 Angle Bending            0.45938
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.34032
 Bond Torsion
     Rotatable Bonds      0.04243
     Ring Bonds           0.00000
     Total Torsion        0.04243
 Nonbonded
     vdW Repulsion        3.98955
     vdW Attraction      -5.33313
     Net vdW             -1.34358
 Electrostatic          -10.51935
 
     RMS gradient =  1.94E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     C1 #3         19    1     0      1.845    1.830    0.015     0.047     2.866
 SI1 #1     C2 #4         19    1     0      1.852    1.830    0.022     0.093     2.866
 SI1 #1     C3 #5         19    1     0      1.852    1.830    0.022     0.093     2.866
 SI1 #1     N1 #6         19    9     0      1.742    1.741    0.001     0.000     3.687
 CL1 #2     C1 #3         12    1     0      1.779    1.773    0.006     0.008     2.974
 C1 #3      H1 #9          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #3      H2 #10         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H3 #11         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #4      H4 #12         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #4      H5 #13         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H6 #14         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H7 #15         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H8 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 N1 #6      C4 #7          9    4     0      1.170    1.172   -0.002     0.004    15.589
 C4 #7      O1 #8          4    7     0      1.174    1.176   -0.002     0.003    14.916

      TOTAL BOND STRAIN ENERGY =     0.2524


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     C2     1   19    1    0     113.082    113.339     -0.257      0.001      0.616
 C1   SI1 #1     C3     1   19    1    0     113.082    113.339     -0.257      0.001      0.616
 C1   SI1 #1     N1     1   19    9    0     106.718    106.380      0.338      0.002      0.779
 C2   SI1 #1     C3     1   19    1    0     112.182    113.339     -1.157      0.018      0.616
 C2   SI1 #1     N1     1   19    9    0     105.506    106.380     -0.874      0.013      0.779
 C3   SI1 #1     N1     1   19    9    0     105.507    106.380     -0.873      0.013      0.779
 SI1  C1 #3      CL1   19    1   12    0     109.668    108.971      0.697      0.010      0.932
 SI1  C1 #3      H1    19    1    5    0     111.918    113.195     -1.277      0.016      0.450
 SI1  C1 #3      H2    19    1    5    0     111.918    113.195     -1.277      0.016      0.450
 CL1  C1 #3      H1    12    1    5    0     107.490    108.162     -0.672      0.007      0.698
 CL1  C1 #3      H2    12    1    5    0     107.490    108.162     -0.672      0.007      0.698
 H1   C1 #3      H2     5    1    5    0     108.161    108.836     -0.675      0.005      0.516
 SI1  C2 #4      H3    19    1    5    0     111.187    113.195     -2.008      0.040      0.450
 SI1  C2 #4      H4    19    1    5    0     111.177    113.195     -2.018      0.041      0.450
 SI1  C2 #4      H5    19    1    5    0     111.191    113.195     -2.004      0.040      0.450
 H3   C2 #4      H4     5    1    5    0     107.725    108.836     -1.111      0.014      0.516
 H3   C2 #4      H5     5    1    5    0     107.763    108.836     -1.073      0.013      0.516
 H4   C2 #4      H5     5    1    5    0     107.625    108.836     -1.211      0.017      0.516
 SI1  C3 #5      H6    19    1    5    0     111.178    113.195     -2.017      0.041      0.450
 SI1  C3 #5      H7    19    1    5    0     111.186    113.195     -2.009      0.040      0.450
 SI1  C3 #5      H8    19    1    5    0     111.191    113.195     -2.004      0.040      0.450
 H6   C3 #5      H7     5    1    5    0     107.725    108.836     -1.111      0.014      0.516
 H6   C3 #5      H8     5    1    5    0     107.626    108.836     -1.210      0.017      0.516
 H7   C3 #5      H8     5    1    5    0     107.763    108.836     -1.073      0.013      0.516
 SI1  N1 #6      C4    19    9    4    0     160.357    161.741     -1.384      0.019      0.456
 N1   C4 #7      O1     9    4    7    0     179.910    180.000     -0.090      0.000      0.648

     TOTAL ANGLE STRAIN ENERGY =     0.4594


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     C2     1   19    1    0     113.082     -0.257      0.015     -0.003      0.300
 C2   SI1 #1     C1     1   19    1    0     113.082     -0.257      0.022     -0.004      0.300
 C1   SI1 #1     C3     1   19    1    0     113.082     -0.257      0.015     -0.003      0.300
 C3   SI1 #1     C1     1   19    1    0     113.082     -0.257      0.022     -0.004      0.300
 C1   SI1 #1     N1     1   19    9    0     106.718      0.338      0.015      0.004      0.300
 N1   SI1 #1     C1     9   19    1    0     106.718      0.338      0.001      0.000      0.300
 C2   SI1 #1     C3     1   19    1    0     112.182     -1.157      0.022     -0.019      0.300
 C3   SI1 #1     C2     1   19    1    0     112.182     -1.157      0.022     -0.019      0.300
 C2   SI1 #1     N1     1   19    9    0     105.506     -0.874      0.022     -0.014      0.300
 N1   SI1 #1     C2     9   19    1    0     105.506     -0.874      0.001     -0.001      0.300
 C3   SI1 #1     N1     1   19    9    0     105.507     -0.873      0.022     -0.014      0.300
 N1   SI1 #1     C3     9   19    1    0     105.507     -0.873      0.001     -0.001      0.300
 SI1  C1 #3      CL1   19    1   12    0     109.668      0.697      0.015      0.013      0.500
 CL1  C1 #3      SI1   12    1   19    0     109.668      0.697      0.006      0.005      0.500
 SI1  C1 #3      H1    19    1    5    0     111.918     -1.277      0.015     -0.017      0.350
 H1   C1 #3      SI1    5    1   19    0     111.918     -1.277      0.001      0.000      0.050
 SI1  C1 #3      H2    19    1    5    0     111.918     -1.277      0.015     -0.017      0.350
 H2   C1 #3      SI1    5    1   19    0     111.918     -1.277      0.001      0.000      0.050
 CL1  C1 #3      H1    12    1    5    0     107.490     -0.672      0.006     -0.004      0.380
 H1   C1 #3      CL1    5    1   12    0     107.490     -0.672      0.001      0.000     -0.018
 CL1  C1 #3      H2    12    1    5    0     107.490     -0.672      0.006     -0.004      0.380
 H2   C1 #3      CL1    5    1   12    0     107.490     -0.672      0.001      0.000     -0.018
 H1   C1 #3      H2     5    1    5    0     108.161     -0.675      0.001      0.000      0.115
 H2   C1 #3      H1     5    1    5    0     108.161     -0.675      0.001      0.000      0.115
 SI1  C2 #4      H3    19    1    5    0     111.187     -2.008      0.022     -0.038      0.350
 H3   C2 #4      SI1    5    1   19    0     111.187     -2.008      0.001      0.000      0.050
 SI1  C2 #4      H4    19    1    5    0     111.177     -2.018      0.022     -0.039      0.350
 H4   C2 #4      SI1    5    1   19    0     111.177     -2.018      0.001      0.000      0.050
 SI1  C2 #4      H5    19    1    5    0     111.191     -2.004      0.022     -0.038      0.350
 H5   C2 #4      SI1    5    1   19    0     111.191     -2.004      0.001      0.000      0.050
 H3   C2 #4      H4     5    1    5    0     107.725     -1.111      0.001      0.000      0.115
 H4   C2 #4      H3     5    1    5    0     107.725     -1.111      0.001      0.000      0.115
 H3   C2 #4      H5     5    1    5    0     107.763     -1.073      0.001      0.000      0.115
 H5   C2 #4      H3     5    1    5    0     107.763     -1.073      0.001      0.000      0.115
 H4   C2 #4      H5     5    1    5    0     107.625     -1.211      0.001      0.000      0.115
 H5   C2 #4      H4     5    1    5    0     107.625     -1.211      0.001     -0.001      0.115
 SI1  C3 #5      H6    19    1    5    0     111.178     -2.017      0.022     -0.039      0.350
 H6   C3 #5      SI1    5    1   19    0     111.178     -2.017      0.001      0.000      0.050
 SI1  C3 #5      H7    19    1    5    0     111.186     -2.009      0.022     -0.038      0.350
 H7   C3 #5      SI1    5    1   19    0     111.186     -2.009      0.001      0.000      0.050
 SI1  C3 #5      H8    19    1    5    0     111.191     -2.004      0.022     -0.038      0.350
 H8   C3 #5      SI1    5    1   19    0     111.191     -2.004      0.001      0.000      0.050
 H6   C3 #5      H7     5    1    5    0     107.725     -1.111      0.001      0.000      0.115
 H7   C3 #5      H6     5    1    5    0     107.725     -1.111      0.001      0.000      0.115
 H6   C3 #5      H8     5    1    5    0     107.626     -1.210      0.001      0.000      0.115
 H8   C3 #5      H6     5    1    5    0     107.626     -1.210      0.001     -0.001      0.115
 H7   C3 #5      H8     5    1    5    0     107.763     -1.073      0.001      0.000      0.115
 H8   C3 #5      H7     5    1    5    0     107.763     -1.073      0.001      0.000      0.115
 SI1  N1 #6      C4    19    9    4    0     160.357     -1.384      0.001     -0.002      0.500
 C4   N1 #6      SI1    4    9   19    0     160.357     -1.384     -0.002      0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3403


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #3      SI1 #1     C2       12   1  19   1     0     -64.441     0.002   0.000   0.000   0.150
 CL1  C1 #3      SI1 #1     C3       12   1  19   1     0      64.441     0.002   0.000   0.000   0.150
 CL1  C1 #3      SI1 #1     N1       12   1  19   9     0    -180.000     0.000   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      H3        1  19   1   5     0     -54.397     0.003   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      H4        1  19   1   5     0      65.625     0.003   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      H5        1  19   1   5     0    -174.476     0.003   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H6        1  19   1   5     0     -65.625     0.003   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H7        1  19   1   5     0      54.397     0.003   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H8        1  19   1   5     0     174.476     0.003   0.000   0.000   0.150
 C1   SI1 #1     N1 #6      C4        1  19   9   4     0    -179.999     0.000   0.000   0.000   0.000
 C2   SI1 #1     C1 #3      H1        1  19   1   5     0     176.360     0.001   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H2        1  19   1   5     0      54.757     0.003   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H6        1  19   1   5     0      63.719     0.001   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H7        1  19   1   5     0    -176.259     0.001   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H8        1  19   1   5     0     -56.181     0.001   0.000   0.000   0.150
 C2   SI1 #1     N1 #6      C4        1  19   9   4     0      59.461     0.000   0.000   0.000   0.000
 C3   SI1 #1     C1 #3      H1        1  19   1   5     0     -54.757     0.003   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H2        1  19   1   5     0    -176.360     0.001   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H3        1  19   1   5     0     176.259     0.001   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H4        1  19   1   5     0     -63.719     0.001   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H5        1  19   1   5     0      56.180     0.001   0.000   0.000   0.150
 C3   SI1 #1     N1 #6      C4        1  19   9   4     0     -59.459     0.000   0.000   0.000   0.000
 N1   SI1 #1     C1 #3      H1        9  19   1   5     0      60.802     0.000   0.000   0.000   0.150
 N1   SI1 #1     C1 #3      H2        9  19   1   5     0     -60.801     0.000   0.000   0.000   0.150
 N1   SI1 #1     C2 #4      H3        9  19   1   5     0      61.882     0.000   0.000   0.000   0.150
 N1   SI1 #1     C2 #4      H4        9  19   1   5     0    -178.096     0.000   0.000   0.000   0.150
 N1   SI1 #1     C2 #4      H5        9  19   1   5     0     -58.197     0.000   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H6        9  19   1   5     0     178.097     0.000   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H7        9  19   1   5     0     -61.882     0.000   0.000   0.000   0.150
 N1   SI1 #1     C3 #5      H8        9  19   1   5     0      58.197     0.000   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =     0.0424


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -11.820    -1.344     3.990    -5.333   -10.519     0.042

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      CL1 #2      3.646   -0.055    0.456   -0.511    1.573  4.017  0.136 
 C3 #5      CL1 #2      3.646   -0.055    0.456   -0.511    1.573  4.017  0.136 
 N1 #6      CL1 #2      4.456   -0.096    0.029   -0.125   11.220  3.952  0.137 
 C4 #7      C1 #3       4.007   -0.067    0.077   -0.144   10.120  4.053  0.067 
 C4 #7      C2 #4       3.712   -0.036    0.201   -0.237   -4.195  4.053  0.067 
 C4 #7      C3 #5       3.712   -0.036    0.201   -0.237   -4.195  4.053  0.067 
 O1 #8      SI1 #1      4.028   -0.049    0.251   -0.300  -19.080  4.387  0.086 
 H1 #9      C3 #5       3.288   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H1 #9      N1 #6       3.122   -0.004    0.124   -0.128    0.000  3.489  0.031 
 H2 #10     C2 #4       3.288   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H2 #10     N1 #6       3.122   -0.004    0.124   -0.128    0.000  3.489  0.031 
 H3 #11     CL1 #2      3.961   -0.046    0.023   -0.069    0.000  3.713  0.053 
 H3 #11     C1 #3       3.276   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H3 #11     N1 #6       3.099    0.001    0.136   -0.135    0.000  3.489  0.031 
 H3 #11     C4 #7       3.848   -0.025    0.019   -0.043    0.000  3.763  0.025 
 H3 #11     H2 #10      3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H4 #12     CL1 #2      3.354   -0.017    0.187   -0.204    0.000  3.713  0.053 
 H4 #12     C1 #3       3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H4 #12     C3 #5       3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H5 #13     C3 #5       3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H5 #13     N1 #6       3.068    0.009    0.153   -0.144    0.000  3.489  0.031 
 H5 #13     C4 #7       3.646   -0.024    0.037   -0.062    0.000  3.763  0.025 
 H6 #14     CL1 #2      3.354   -0.017    0.187   -0.204    0.000  3.713  0.053 
 H6 #14     C1 #3       3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H6 #14     C2 #4       3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H7 #15     CL1 #2      3.961   -0.046    0.023   -0.069    0.000  3.713  0.053 
 H7 #15     C1 #3       3.276   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H7 #15     N1 #6       3.099    0.001    0.136   -0.135    0.000  3.489  0.031 
 H7 #15     C4 #7       3.848   -0.025    0.019   -0.043    0.000  3.763  0.025 
 H7 #15     H1 #9       3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H8 #16     C2 #4       3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H8 #16     N1 #6       3.068    0.009    0.153   -0.144    0.000  3.489  0.031 
 H8 #16     C4 #7       3.646   -0.024    0.037   -0.062    0.000  3.763  0.025 
 H8 #16     H5 #13      3.097   -0.020    0.013   -0.033    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAFXIY

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
  SUBRING           2 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    O1 #3         7    C1 #4        22
 C2 #5        22    C3 #6        22    C4 #7         3    C5 #8        20
 C6 #9        20    C7 #10       22    C8 #11       22    C9 #12       22
 C10 #13       1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     O1 #3       O=CR   C1 #4       CR3R
 C2 #5       CR3R   C3 #6       CR3R   C4 #7       C=OR   C5 #8       CR4R
 C6 #9       CR4R   C7 #10      CR3R   C8 #11      CR3R   C9 #12      CR3R
 C10 #13     CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    CL2 #2    -0.290    O1 #3     -0.570    C1 #4     -0.200
 C2 #5     -0.200    C3 #6     -0.076    C4 #7      0.517    C5 #8      0.633
 C6 #9      0.152    C7 #10    -0.176    C8 #11    -0.200    C9 #12    -0.200
 C10 #13    0.000    H1 #14     0.100    H2 #15     0.100    H3 #16     0.100
 H4 #17     0.100    H5 #18     0.100    H6 #19     0.100    H7 #20     0.100
 H8 #21     0.100    H9 #22     0.100    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    O1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    100.47867
 
 Bond Stretching          6.28063
 Angle Bending            9.61306
 Out-of-Plane Bending     0.03286
 Stretch-Bend            -4.32000
 Bond Torsion
     Rotatable Bonds      0.79426
     Ring Bonds          13.35625
     Total Torsion       14.15051
 Nonbonded
     vdW Repulsion       33.94465
     vdW Attraction     -25.50361
     Net vdW              8.44104
 Electrostatic           66.28057
 
     RMS gradient =  2.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C5 #8         12   20     0      1.814    1.751    0.063     0.721     2.859
 CL2 #2     C5 #8         12   20     0      1.827    1.751    0.076     1.021     2.859
 O1 #3      C4 #7          7    3     0      1.209    1.222   -0.013     0.151    12.950
 C1 #4      C2 #5         22   22     0      1.507    1.499    0.008     0.019     3.969
 C1 #4      C3 #6         22   22     0      1.497    1.499   -0.002     0.001     3.969
 C1 #4      H1 #14        22    5     0      1.084    1.082    0.002     0.001     5.191
 C1 #4      H2 #15        22    5     0      1.085    1.082    0.003     0.004     5.191
 C2 #5      C3 #6         22   22     0      1.498    1.499   -0.001     0.000     3.969
 C2 #5      H3 #16        22    5     0      1.084    1.082    0.002     0.001     5.191
 C2 #5      H4 #17        22    5     0      1.086    1.082    0.004     0.005     5.191
 C3 #6      C4 #7         22    3     0      1.450    1.465   -0.015     0.079     4.593
 C3 #6      C6 #9         22   20     0      1.515    1.484    0.031     0.276     4.251
 C4 #7      C5 #8          3   20     0      1.572    1.530    0.042     0.389     3.298
 C5 #8      C6 #9         20   20     0      1.620    1.526    0.094     1.947     3.663
 C6 #9      C7 #10        20   22     0      1.545    1.484    0.061     0.997     4.251
 C6 #9      C10 #13       20    1     0      1.548    1.504    0.044     0.606     4.650
 C7 #10     C8 #11        22   22     0      1.506    1.499    0.007     0.014     3.969
 C7 #10     C9 #12        22   22     0      1.505    1.499    0.006     0.011     3.969
 C7 #10     H5 #18        22    5     0      1.088    1.082    0.006     0.015     5.191
 C8 #11     C9 #12        22   22     0      1.504    1.499    0.005     0.008     3.969
 C8 #11     H6 #19        22    5     0      1.085    1.082    0.003     0.004     5.191
 C8 #11     H7 #20        22    5     0      1.084    1.082    0.002     0.001     5.191
 C9 #12     H8 #21        22    5     0      1.085    1.082    0.003     0.004     5.191
 C9 #12     H9 #22        22    5     0      1.083    1.082    0.001     0.000     5.191
 C10 #13    H10 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #13    H11 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H12 #25        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     6.2806


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      C3    22   22   22    3      59.802     60.000     -0.198      0.000      0.171
 C2   C1 #4      H1    22   22    5    0     117.380    117.875     -0.495      0.003      0.583
 C2   C1 #4      H2    22   22    5    0     117.675    117.875     -0.200      0.001      0.583
 C3   C1 #4      H1    22   22    5    0     119.115    117.875      1.240      0.019      0.583
 C3   C1 #4      H2    22   22    5    0     118.322    117.875      0.447      0.003      0.583
 H1   C1 #4      H2     5   22    5    0     114.084    114.938     -0.854      0.004      0.242
 C1   C2 #5      C3    22   22   22    3      59.765     60.000     -0.235      0.000      0.171
 C1   C2 #5      H3    22   22    5    0     117.155    117.875     -0.720      0.007      0.583
 C1   C2 #5      H4    22   22    5    0     117.466    117.875     -0.409      0.002      0.583
 C3   C2 #5      H3    22   22    5    0     119.676    117.875      1.801      0.041      0.583
 C3   C2 #5      H4    22   22    5    0     118.419    117.875      0.544      0.004      0.583
 H3   C2 #5      H4     5   22    5    0     113.920    114.938     -1.018      0.006      0.242
 C1   C3 #6      C2    22   22   22    3      60.433     60.000      0.433      0.001      0.171
 C1   C3 #6      C4    22   22    3    0     124.641    119.252      5.389      0.527      0.861
 C1   C3 #6      C6    22   22   20    0     127.493    122.430      5.063      0.440      0.812
 C2   C3 #6      C4    22   22    3    0     123.798    119.252      4.546      0.378      0.861
 C2   C3 #6      C6    22   22   20    0     128.709    122.430      6.279      0.671      0.812
 C4   C3 #6      C6     3   22   20    4      93.836     90.869      2.967      0.239      1.267
 O1   C4 #7      C3     7    3   22    0     127.639    121.851      5.788      0.770      1.093
 O1   C4 #7      C5     7    3   20    0     141.941    129.492     12.449      2.212      0.713
 C3   C4 #7      C5    22    3   20    4      90.381     89.459      0.922      0.024      1.286
 CL1  C5 #8      CL2   12   20   12    0     109.344    117.603     -8.259      1.613      1.020
 CL1  C5 #8      C4    12   20    3    0     112.530    114.891     -2.361      0.120      0.969
 CL1  C5 #8      C6    12   20   20    0     118.444    118.108      0.336      0.002      0.866
 CL2  C5 #8      C4    12   20    3    0     110.528    114.891     -4.363      0.417      0.969
 CL2  C5 #8      C6    12   20   20    0     118.233    118.108      0.125      0.000      0.866
 C4   C5 #8      C6     3   20   20    4      85.431     88.961     -3.530      0.427      1.524
 C3   C6 #9      C5    22   20   20    4      86.306     86.669     -0.363      0.004      1.364
 C3   C6 #9      C7    22   20   22    0     115.839    118.829     -2.990      0.173      0.866
 C3   C6 #9      C10   22   20    1    0     110.964    115.201     -4.237      0.371      0.915
 C5   C6 #9      C7    20   20   22    0     115.683    119.817     -4.134      0.324      0.840
 C5   C6 #9      C10   20   20    1    0     113.035    113.313     -0.278      0.001      0.502
 C7   C6 #9      C10   22   20    1    0     112.528    115.201     -2.673      0.146      0.915
 C6   C7 #10     C8    20   22   22    0     123.941    122.430      1.511      0.040      0.812
 C6   C7 #10     C9    20   22   22    0     126.059    122.430      3.629      0.228      0.812
 C6   C7 #10     H5    20   22    5    0     108.640    110.000     -1.360      0.026      0.623
 C8   C7 #10     C9    22   22   22    3      59.944     60.000     -0.056      0.000      0.171
 C8   C7 #10     H5    22   22    5    0     115.562    117.875     -2.313      0.070      0.583
 C9   C7 #10     H5    22   22    5    0     115.564    117.875     -2.311      0.069      0.583
 C7   C8 #11     C9    22   22   22    3      60.001     60.000      0.001      0.000      0.171
 C7   C8 #11     H6    22   22    5    0     117.855    117.875     -0.020      0.000      0.583
 C7   C8 #11     H7    22   22    5    0     119.604    117.875      1.729      0.038      0.583
 C9   C8 #11     H6    22   22    5    0     117.887    117.875      0.012      0.000      0.583
 C9   C8 #11     H7    22   22    5    0     117.911    117.875      0.036      0.000      0.583
 H6   C8 #11     H7     5   22    5    0     113.566    114.938     -1.372      0.010      0.242
 C7   C9 #12     C8    22   22   22    3      60.056     60.000      0.056      0.000      0.171
 C7   C9 #12     H8    22   22    5    0     117.820    117.875     -0.055      0.000      0.583
 C7   C9 #12     H9    22   22    5    0     120.340    117.875      2.465      0.076      0.583
 C8   C9 #12     H8    22   22    5    0     117.733    117.875     -0.142      0.000      0.583
 C8   C9 #12     H9    22   22    5    0     117.652    117.875     -0.223      0.001      0.583
 H8   C9 #12     H9     5   22    5    0     113.340    114.938     -1.598      0.014      0.242
 C6   C10 #13    H10   20    1    5    0     111.774    111.000      0.774      0.009      0.706
 C6   C10 #13    H11   20    1    5    0     111.161    111.000      0.161      0.000      0.706
 C6   C10 #13    H12   20    1    5    0     111.358    111.000      0.358      0.002      0.706
 H10  C10 #13    H11    5    1    5    0     106.580    108.836     -2.256      0.058      0.516
 H10  C10 #13    H12    5    1    5    0     107.665    108.836     -1.171      0.016      0.516
 H11  C10 #13    H12    5    1    5    0     108.079    108.836     -0.757      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.6131


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      H1    22   22    5    0     117.380     -0.495      0.008     -0.001      0.108
 H1   C1 #4      C2     5   22   22    0     117.380     -0.495      0.002      0.000      0.181
 C2   C1 #4      H2    22   22    5    0     117.675     -0.200      0.008      0.000      0.108
 H2   C1 #4      C2     5   22   22    0     117.675     -0.200      0.003      0.000      0.181
 C3   C1 #4      H1    22   22    5    0     119.115      1.240     -0.002     -0.001      0.108
 H1   C1 #4      C3     5   22   22    0     119.115      1.240      0.002      0.001      0.181
 C3   C1 #4      H2    22   22    5    0     118.322      0.447     -0.002      0.000      0.108
 H2   C1 #4      C3     5   22   22    0     118.322      0.447      0.003      0.001      0.181
 H1   C1 #4      H2     5   22    5    0     114.084     -0.854      0.002     -0.001      0.254
 H2   C1 #4      H1     5   22    5    0     114.084     -0.854      0.003     -0.002      0.254
 C1   C2 #5      H3    22   22    5    0     117.155     -0.720      0.008     -0.002      0.108
 H3   C2 #5      C1     5   22   22    0     117.155     -0.720      0.002     -0.001      0.181
 C1   C2 #5      H4    22   22    5    0     117.466     -0.409      0.008     -0.001      0.108
 H4   C2 #5      C1     5   22   22    0     117.466     -0.409      0.004     -0.001      0.181
 C3   C2 #5      H3    22   22    5    0     119.676      1.801     -0.001     -0.001      0.108
 H3   C2 #5      C3     5   22   22    0     119.676      1.801      0.002      0.001      0.181
 C3   C2 #5      H4    22   22    5    0     118.419      0.544     -0.001      0.000      0.108
 H4   C2 #5      C3     5   22   22    0     118.419      0.544      0.004      0.001      0.181
 H3   C2 #5      H4     5   22    5    0     113.920     -1.018      0.002     -0.001      0.254
 H4   C2 #5      H3     5   22    5    0     113.920     -1.018      0.004     -0.002      0.254
 C1   C3 #6      C4    22   22    3    0     124.641      5.389     -0.002     -0.007      0.300
 C4   C3 #6      C1     3   22   22    0     124.641      5.389     -0.015     -0.062      0.300
 C1   C3 #6      C6    22   22   20    0     127.493      5.063     -0.002     -0.007      0.300
 C6   C3 #6      C1    20   22   22    0     127.493      5.063      0.031      0.118      0.300
 C2   C3 #6      C4    22   22    3    0     123.798      4.546     -0.001     -0.004      0.300
 C4   C3 #6      C2     3   22   22    0     123.798      4.546     -0.015     -0.052      0.300
 C2   C3 #6      C6    22   22   20    0     128.709      6.279     -0.001     -0.006      0.300
 C6   C3 #6      C2    20   22   22    0     128.709      6.279      0.031      0.147      0.300
 C4   C3 #6      C6     3   22   20    4      93.836      2.967     -0.015     -0.034      0.300
 C6   C3 #6      C4    20   22    3    4      93.836      2.967      0.031      0.069      0.300
 O1   C4 #7      C3     7    3   22    0     127.639      5.788     -0.013     -0.055      0.300
 C3   C4 #7      O1    22    3    7    0     127.639      5.788     -0.015     -0.066      0.300
 O1   C4 #7      C5     7    3   20    0     141.941     12.449     -0.013     -0.340      0.865
 C5   C4 #7      O1    20    3    7    0     141.941     12.449      0.042     -0.239     -0.181
 C3   C4 #7      C5    22    3   20    4      90.381      0.922     -0.015     -0.011      0.300
 C5   C4 #7      C3    20    3   22    4      90.381      0.922      0.042      0.029      0.300
 CL1  C5 #8      CL2   12   20   12    0     109.344     -8.259      0.063     -0.654      0.500
 CL2  C5 #8      CL1   12   20   12    0     109.344     -8.259      0.076     -0.787      0.500
 CL1  C5 #8      C4    12   20    3    0     112.530     -2.361      0.063     -0.187      0.500
 C4   C5 #8      CL1    3   20   12    0     112.530     -2.361      0.042     -0.075      0.300
 CL1  C5 #8      C6    12   20   20    0     118.444      0.336      0.063      0.016      0.310
 CL2  C5 #8      C4    12   20    3    0     110.528     -4.363      0.076     -0.416      0.500
 C4   C5 #8      CL2    3   20   12    0     110.528     -4.363      0.042     -0.139      0.300
 CL2  C5 #8      C6    12   20   20    0     118.233      0.125      0.076      0.007      0.310
 C4   C5 #8      C6     3   20   20    4      85.431     -3.530      0.042     -0.227      0.607
 C6   C5 #8      C4    20   20    3    4      85.431     -3.530      0.094     -0.365      0.437
 C3   C6 #9      C5    22   20   20    4      86.306     -0.363      0.031     -0.008      0.300
 C5   C6 #9      C3    20   20   22    4      86.306     -0.363      0.094     -0.026      0.300
 C3   C6 #9      C7    22   20   22    0     115.839     -2.990      0.031     -0.070      0.300
 C7   C6 #9      C3    22   20   22    0     115.839     -2.990      0.061     -0.137      0.300
 C3   C6 #9      C10   22   20    1    0     110.964     -4.237      0.031     -0.099      0.300
 C10  C6 #9      C3     1   20   22    0     110.964     -4.237      0.044     -0.142      0.300
 C5   C6 #9      C7    20   20   22    0     115.683     -4.134      0.094     -0.294      0.300
 C7   C6 #9      C5    22   20   20    0     115.683     -4.134      0.061     -0.189      0.300
 C5   C6 #9      C10   20   20    1    0     113.035     -0.278      0.094      0.000      0.004
 C10  C6 #9      C5     1   20   20    0     113.035     -0.278      0.044     -0.006      0.179
 C7   C6 #9      C10   22   20    1    0     112.528     -2.673      0.061     -0.122      0.300
 C10  C6 #9      C7     1   20   22    0     112.528     -2.673      0.044     -0.090      0.300
 C6   C7 #10     C8    20   22   22    0     123.941      1.511      0.061      0.069      0.300
 C8   C7 #10     C6    22   22   20    0     123.941      1.511      0.007      0.008      0.300
 C6   C7 #10     C9    20   22   22    0     126.059      3.629      0.061      0.166      0.300
 C9   C7 #10     C6    22   22   20    0     126.059      3.629      0.006      0.017      0.300
 C6   C7 #10     H5    20   22    5    0     108.640     -1.360      0.061     -0.062      0.300
 H5   C7 #10     C6     5   22   20    0     108.640     -1.360      0.006     -0.002      0.100
 C8   C7 #10     H5    22   22    5    0     115.562     -2.313      0.007     -0.004      0.108
 H5   C7 #10     C8     5   22   22    0     115.562     -2.313      0.006     -0.007      0.181
 C9   C7 #10     H5    22   22    5    0     115.564     -2.311      0.006     -0.004      0.108
 H5   C7 #10     C9     5   22   22    0     115.564     -2.311      0.006     -0.007      0.181
 C7   C8 #11     H6    22   22    5    0     117.855     -0.020      0.007      0.000      0.108
 H6   C8 #11     C7     5   22   22    0     117.855     -0.020      0.003      0.000      0.181
 C7   C8 #11     H7    22   22    5    0     119.604      1.729      0.007      0.003      0.108
 H7   C8 #11     C7     5   22   22    0     119.604      1.729      0.002      0.001      0.181
 C9   C8 #11     H6    22   22    5    0     117.887      0.012      0.005      0.000      0.108
 H6   C8 #11     C9     5   22   22    0     117.887      0.012      0.003      0.000      0.181
 C9   C8 #11     H7    22   22    5    0     117.911      0.036      0.005      0.000      0.108
 H7   C8 #11     C9     5   22   22    0     117.911      0.036      0.002      0.000      0.181
 H6   C8 #11     H7     5   22    5    0     113.566     -1.372      0.003     -0.003      0.254
 H7   C8 #11     H6     5   22    5    0     113.566     -1.372      0.002     -0.001      0.254
 C7   C9 #12     H8    22   22    5    0     117.820     -0.055      0.006      0.000      0.108
 H8   C9 #12     C7     5   22   22    0     117.820     -0.055      0.003      0.000      0.181
 C7   C9 #12     H9    22   22    5    0     120.340      2.465      0.006      0.004      0.108
 H9   C9 #12     C7     5   22   22    0     120.340      2.465      0.001      0.001      0.181
 C8   C9 #12     H8    22   22    5    0     117.733     -0.142      0.005      0.000      0.108
 H8   C9 #12     C8     5   22   22    0     117.733     -0.142      0.003      0.000      0.181
 C8   C9 #12     H9    22   22    5    0     117.652     -0.223      0.005      0.000      0.108
 H9   C9 #12     C8     5   22   22    0     117.652     -0.223      0.001      0.000      0.181
 H8   C9 #12     H9     5   22    5    0     113.340     -1.598      0.003     -0.003      0.254
 H9   C9 #12     H8     5   22    5    0     113.340     -1.598      0.001     -0.001      0.254
 C6   C10 #13    H10   20    1    5    0     111.774      0.774      0.044      0.028      0.327
 H10  C10 #13    C6     5    1   20    0     111.774      0.774      0.003      0.000      0.069
 C6   C10 #13    H11   20    1    5    0     111.161      0.161      0.044      0.006      0.327
 H11  C10 #13    C6     5    1   20    0     111.161      0.161      0.002      0.000      0.069
 C6   C10 #13    H12   20    1    5    0     111.358      0.358      0.044      0.013      0.327
 H12  C10 #13    C6     5    1   20    0     111.358      0.358      0.001      0.000      0.069
 H10  C10 #13    H11    5    1    5    0     106.580     -2.256      0.003     -0.002      0.115
 H11  C10 #13    H10    5    1    5    0     106.580     -2.256      0.002     -0.001      0.115
 H10  C10 #13    H12    5    1    5    0     107.665     -1.171      0.003     -0.001      0.115
 H12  C10 #13    H10    5    1    5    0     107.665     -1.171      0.001      0.000      0.115
 H11  C10 #13    H12    5    1    5    0     108.079     -0.757      0.002      0.000      0.115
 H12  C10 #13    H11    5    1    5    0     108.079     -0.757      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.3200


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C4   C3   C5 #8          7  3 22 20        -1.876       0.010      0.130
 O1   C4   C5   C3 #6          7  3 20 22         2.410       0.017      0.130
 C3   C4   C5   O1 #3         22  3 20  7        -1.485       0.006      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0329


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C5 #8      C4 #7      O1       12  20   3   7     0      48.557     0.260   0.000   0.400   0.400
 CL1  C5 #8      C4 #7      C3       12  20   3  22     0    -133.853    -0.262   0.000   0.000  -0.300
 CL1  C5 #8      C6 #9      C3       12  20  20  22     0     127.467     0.192   0.000   0.000   0.200
 CL1  C5 #8      C6 #9      C7       12  20  20  22     0    -115.559     0.197   0.000   0.000   0.200
 CL1  C5 #8      C6 #9      C10      12  20  20   1     0      16.235     0.166   0.000   0.000   0.200
 CL2  C5 #8      C4 #7      O1       12  20   3   7     0     -74.008     0.421   0.000   0.400   0.400
 CL2  C5 #8      C4 #7      C3       12  20   3  22     0     103.582    -0.248   0.000   0.000  -0.300
 CL2  C5 #8      C6 #9      C3       12  20  20  22     0     -96.607     0.134   0.000   0.000   0.200
 CL2  C5 #8      C6 #9      C7       12  20  20  22     0      20.367     0.148   0.000   0.000   0.200
 CL2  C5 #8      C6 #9      C10      12  20  20   1     0     152.161     0.089   0.000   0.000   0.200
 O1   C4 #7      C3 #6      C1        7   3  22  22     0     -23.954     0.328   0.000   0.400   0.400
 O1   C4 #7      C3 #6      C2        7   3  22  22     0      51.020     0.263   0.000   0.400   0.400
 O1   C4 #7      C3 #6      C6        7   3  22  20     0    -165.935     0.075   0.000   0.400   0.400
 O1   C4 #7      C5 #8      C6        7   3  20  20     0     167.514     0.000   0.000   0.000   0.000
 C1   C2 #5      C3 #6      C4       22  22  22   3     0    -113.996     0.230   0.000   0.000   0.236
 C1   C2 #5      C3 #6      C6       22  22  22  20     0     116.240     0.234   0.000   0.000   0.236
 C1   C3 #6      C2 #5      H3       22  22  22   5     0    -106.015     0.206   0.000   0.000   0.236
 C1   C3 #6      C2 #5      H4       22  22  22   5     0     106.955     0.210   0.000   0.000   0.236
 C1   C3 #6      C4 #7      C5       22  22   3  20     0     157.921     0.000   0.000   0.000   0.000
 C1   C3 #6      C6 #9      C5       22  22  20  20     0    -155.796     0.083   0.000   0.000   0.236
 C1   C3 #6      C6 #9      C7       22  22  20  22     0      87.379     0.102   0.000   0.000   0.236
 C1   C3 #6      C6 #9      C10      22  22  20   1     0     -42.519     0.046   0.000   0.000   0.236
 C2   C1 #4      C3 #6      C4       22  22  22   3     0     112.668     0.227   0.000   0.000   0.236
 C2   C1 #4      C3 #6      C6       22  22  22  20     0    -118.097     0.235   0.000   0.000   0.236
 C2   C3 #6      C1 #4      H1       22  22  22   5     0     106.556     0.208   0.000   0.000   0.236
 C2   C3 #6      C1 #4      H2       22  22  22   5     0    -107.267     0.211   0.000   0.000   0.236
 C2   C3 #6      C4 #7      C5       22  22   3  20     0    -127.104     0.000   0.000   0.000   0.000
 C2   C3 #6      C6 #9      C5       22  22  20  20     0     124.703     0.232   0.000   0.000   0.236
 C2   C3 #6      C6 #9      C7       22  22  20  22     0       7.877     0.226   0.000   0.000   0.236
 C2   C3 #6      C6 #9      C10      22  22  20   1     0    -122.021     0.235   0.000   0.000   0.236
 C3   C1 #4      C2 #5      H3       22  22  22   5     0     110.187     0.221   0.000   0.000   0.236
 C3   C1 #4      C2 #5      H4       22  22  22   5     0    -108.533     0.215   0.000   0.000   0.236
 C3   C2 #5      C1 #4      H1       22  22  22   5     0    -109.425     0.218   0.000   0.000   0.236
 C3   C2 #5      C1 #4      H2       22  22  22   5     0     108.338     0.215   0.000   0.000   0.236
 C3   C4 #7      C5 #8      C6       22   3  20  20     4     -14.895    -0.257   0.000   0.000  -0.300
 C3   C6 #9      C5 #8      C4       22  20  20   3     4      14.271     0.000   0.000   0.000   0.000
 C3   C6 #9      C7 #10     C8       22  20  22  22     0    -178.476     0.000   0.000   0.000   0.236
 C3   C6 #9      C7 #10     C9       22  20  22  22     0    -103.354     0.194   0.000   0.000   0.236
 C3   C6 #9      C7 #10     H5       22  20  22   5     0      40.637     0.056   0.000   0.000   0.236
 C3   C6 #9      C10 #13    H10      22  20   1   5     0     -46.956     0.039   0.000   0.000   0.350
 C3   C6 #9      C10 #13    H11      22  20   1   5     0      71.999     0.033   0.000   0.000   0.350
 C3   C6 #9      C10 #13    H12      22  20   1   5     0    -167.425     0.037   0.000   0.000   0.350
 C4   C3 #6      C1 #4      H1        3  22  22   5     0    -140.776     0.173   0.000   0.000   0.236
 C4   C3 #6      C1 #4      H2        3  22  22   5     0       5.401     0.231   0.000   0.000   0.236
 C4   C3 #6      C2 #5      H3        3  22  22   5     0     139.989     0.177   0.000   0.000   0.236
 C4   C3 #6      C2 #5      H4        3  22  22   5     0      -7.041     0.228   0.000   0.000   0.236
 C4   C3 #6      C6 #9      C5        3  22  20  20     4     -15.489     0.199   0.000   0.000   0.236
 C4   C3 #6      C6 #9      C7        3  22  20  22     0    -132.315     0.212   0.000   0.000   0.236
 C4   C3 #6      C6 #9      C10       3  22  20   1     0      97.787     0.165   0.000   0.000   0.236
 C4   C5 #8      C6 #9      C7        3  20  20  22     0     131.245     0.183   0.000   0.000   0.200
 C4   C5 #8      C6 #9      C10       3  20  20   1     0     -96.961     0.136   0.000   0.000   0.200
 C5   C4 #7      C3 #6      C6       20   3  22  20     4      15.941     0.000   0.000   0.000   0.000
 C5   C6 #9      C7 #10     C8       20  20  22  22     0      82.697     0.074   0.000   0.000   0.236
 C5   C6 #9      C7 #10     C9       20  20  22  22     0     157.818     0.071   0.000   0.000   0.236
 C5   C6 #9      C7 #10     H5       20  20  22   5     0     -58.190     0.001   0.000   0.000   0.236
 C5   C6 #9      C10 #13    H10      20  20   1   5     0      48.089     0.034   0.000   0.000   0.361
 C5   C6 #9      C10 #13    H11      20  20   1   5     0     167.045     0.040   0.000   0.000   0.361
 C5   C6 #9      C10 #13    H12      20  20   1   5     0     -72.379     0.037   0.000   0.000   0.361
 C6   C3 #6      C1 #4      H1       20  22  22   5     0     -11.541     0.215   0.000   0.000   0.236
 C6   C3 #6      C1 #4      H2       20  22  22   5     0     134.636     0.203   0.000   0.000   0.236
 C6   C3 #6      C2 #5      H3       20  22  22   5     0      10.225     0.219   0.000   0.000   0.236
 C6   C3 #6      C2 #5      H4       20  22  22   5     0    -136.805     0.193   0.000   0.000   0.236
 C6   C7 #10     C8 #11     C9       20  22  22  22     0     115.486     0.233   0.000   0.000   0.236
 C6   C7 #10     C8 #11     H6       20  22  22   5     0    -136.711     0.194   0.000   0.000   0.236
 C6   C7 #10     C8 #11     H7       20  22  22   5     0       8.409     0.225   0.000   0.000   0.236
 C6   C7 #10     C9 #12     C8       20  22  22  22     0    -112.125     0.226   0.000   0.000   0.236
 C6   C7 #10     C9 #12     H8       20  22  22   5     0     140.222     0.176   0.000   0.000   0.236
 C6   C7 #10     C9 #12     H9       20  22  22   5     0      -5.660     0.231   0.000   0.000   0.236
 C7   C6 #9      C10 #13    H10      22  20   1   5     0    -178.579     0.000   0.000   0.000   0.350
 C7   C6 #9      C10 #13    H11      22  20   1   5     0     -59.624     0.000   0.000   0.000   0.350
 C7   C6 #9      C10 #13    H12      22  20   1   5     0      60.952     0.000   0.000   0.000   0.350
 C7   C8 #11     C9 #12     H8       22  22  22   5     0     107.796     0.213   0.000   0.000   0.236
 C7   C8 #11     C9 #12     H9       22  22  22   5     0    -110.873     0.223   0.000   0.000   0.236
 C7   C9 #12     C8 #11     H6       22  22  22   5     0    -107.751     0.213   0.000   0.000   0.236
 C7   C9 #12     C8 #11     H7       22  22  22   5     0     109.857     0.220   0.000   0.000   0.236
 C8   C7 #10     C6 #9      C10      22  22  20   1     0     -49.334     0.018   0.000   0.000   0.236
 C8   C7 #10     C9 #12     H8       22  22  22   5     0    -107.653     0.212   0.000   0.000   0.236
 C8   C7 #10     C9 #12     H9       22  22  22   5     0     106.465     0.208   0.000   0.000   0.236
 C8   C9 #12     C7 #10     H5       22  22  22   5     0     106.010     0.206   0.000   0.000   0.236
 C9   C7 #10     C6 #9      C10      22  22  20   1     0      25.787     0.144   0.000   0.000   0.236
 C9   C7 #10     C8 #11     H6       22  22  22   5     0     107.804     0.213   0.000   0.000   0.236
 C9   C7 #10     C8 #11     H7       22  22  22   5     0    -107.076     0.210   0.000   0.000   0.236
 C9   C8 #11     C7 #10     H5       22  22  22   5     0    -106.014     0.206   0.000   0.000   0.236
 C10  C6 #9      C7 #10     H5        1  20  22   5     0     169.779     0.016   0.000   0.000   0.236
 H1   C1 #4      C2 #5      H3        5  22  22   5     0       0.762     0.236   0.000   0.000   0.236
 H1   C1 #4      C2 #5      H4        5  22  22   5     0     142.042     0.166   0.000   0.000   0.236
 H2   C1 #4      C2 #5      H3        5  22  22   5     0    -141.475     0.169   0.000   0.000   0.236
 H2   C1 #4      C2 #5      H4        5  22  22   5     0      -0.196     0.236   0.000   0.000   0.236
 H5   C7 #10     C8 #11     H6        5  22  22   5     0       1.789     0.235   0.000   0.000   0.236
 H5   C7 #10     C8 #11     H7        5  22  22   5     0     146.910     0.137   0.000   0.000   0.236
 H5   C7 #10     C9 #12     H8        5  22  22   5     0      -1.642     0.236   0.000   0.000   0.236
 H5   C7 #10     C9 #12     H9        5  22  22   5     0    -147.525     0.133   0.000   0.000   0.236
 H6   C8 #11     C9 #12     H8        5  22  22   5     0       0.045     0.236   0.000   0.000   0.236
 H6   C8 #11     C9 #12     H9        5  22  22   5     0     141.376     0.169   0.000   0.000   0.236
 H7   C8 #11     C9 #12     H8        5  22  22   5     0    -142.346     0.164   0.000   0.000   0.236
 H7   C8 #11     C9 #12     H9        5  22  22   5     0      -1.015     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    14.1505


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    75.516     8.441    33.945   -25.504    66.281     0.794

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      CL1 #1      3.475   -0.043    0.454   -0.497   11.679  3.845  0.128 
 O1 #3      CL2 #2      3.577   -0.093    0.318   -0.411   11.349  3.845  0.128 
 C1 #4      CL1 #1      4.920   -0.064    0.010   -0.074    3.875  4.038  0.136 
 C1 #4      CL2 #2      4.810   -0.073    0.014   -0.086    3.963  4.038  0.136 
 C1 #4      O1 #3       3.085    0.265    0.753   -0.488    9.057  3.776  0.066 
 C2 #5      CL2 #2      4.062   -0.136    0.126   -0.262    4.683  4.038  0.136 
 C2 #5      O1 #3       3.177    0.136    0.539   -0.403    8.797  3.776  0.066 
 C3 #6      CL1 #1      3.669   -0.058    0.452   -0.510    1.476  4.038  0.136 
 C3 #6      CL2 #2      3.337    0.435    1.378   -0.943    1.621  4.038  0.136 
 C5 #8      C1 #4       3.594   -0.027    0.228   -0.255   -8.652  3.961  0.068 
 C5 #8      C2 #5       3.412    0.067    0.425   -0.358   -9.108  3.961  0.068 
 C6 #9      O1 #3       3.355   -0.010    0.264   -0.274   -6.338  3.747  0.067 
 C7 #10     CL1 #1      4.043   -0.136    0.134   -0.271    3.106  4.038  0.136 
 C7 #10     CL2 #2      3.205    0.925    2.146   -1.221    3.905  4.038  0.136 
 C7 #10     C1 #4       3.578   -0.014    0.259   -0.273    2.417  3.984  0.068 
 C7 #10     C2 #5       3.138    0.522    1.161   -0.638    2.750  3.984  0.068 
 C7 #10     C4 #7       3.458    0.048    0.389   -0.341   -6.461  3.984  0.068 
 C8 #11     CL1 #1      4.459   -0.105    0.038   -0.142    4.272  4.038  0.136 
 C8 #11     CL2 #2      3.890   -0.129    0.219   -0.348    4.888  4.038  0.136 
 C8 #11     C3 #6       4.013   -0.068    0.062   -0.129    0.932  3.984  0.068 
 C8 #11     C5 #8       3.572   -0.020    0.246   -0.266   -8.704  3.961  0.068 
 C9 #12     CL2 #2      4.670   -0.085    0.020   -0.105    4.081  4.038  0.136 
 C9 #12     C1 #4       4.245   -0.060    0.030   -0.089    3.093  3.984  0.068 
 C9 #12     C2 #5       4.005   -0.068    0.063   -0.131    3.276  3.984  0.068 
 C9 #12     C3 #6       3.696   -0.047    0.174   -0.221    1.011  3.984  0.068 
 C9 #12     C5 #8       4.089   -0.065    0.045   -0.110   -7.618  3.961  0.068 
 C10 #13    CL1 #1      3.124    1.272    2.660   -1.388    0.000  4.017  0.136 
 C10 #13    CL2 #2      4.269   -0.121    0.062   -0.182    0.000  4.017  0.136 
 C10 #13    O1 #3       4.085   -0.054    0.022   -0.076    0.000  3.747  0.067 
 C10 #13    C1 #4       3.139    0.473    1.086   -0.613    0.000  3.961  0.068 
 C10 #13    C2 #5       3.779   -0.061    0.123   -0.184    0.000  3.961  0.068 
 C10 #13    C4 #7       3.073    0.659    1.362   -0.703    0.000  3.961  0.068 
 C10 #13    C8 #11      3.186    0.367    0.924   -0.557    0.000  3.961  0.068 
 C10 #13    C9 #12      3.088    0.612    1.293   -0.681    0.000  3.961  0.068 
 H1 #14     C4 #7       3.491   -0.026    0.046   -0.071    3.637  3.633  0.027 
 H1 #14     C6 #9       2.965    0.095    0.293   -0.198    1.255  3.599  0.028 
 H1 #14     C7 #10      3.617   -0.027    0.029   -0.056   -1.594  3.633  0.027 
 H1 #14     C9 #12      3.893   -0.024    0.011   -0.035   -1.684  3.633  0.027 
 H1 #14     C10 #13     3.027    0.059    0.232   -0.173    0.000  3.599  0.028 
 H2 #15     O1 #3       2.887    0.010    0.176   -0.166   -6.445  3.280  0.036 
 H2 #15     C4 #7       2.848    0.228    0.494   -0.266    4.443  3.633  0.027 
 H2 #15     C6 #9       3.547   -0.028    0.034   -0.062    1.052  3.599  0.028 
 H2 #15     C10 #13     3.840   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H3 #16     C4 #7       3.485   -0.025    0.047   -0.072    3.642  3.633  0.027 
 H3 #16     C6 #9       2.997    0.075    0.259   -0.184    1.242  3.599  0.028 
 H3 #16     C7 #10      2.871    0.200    0.453   -0.253   -2.001  3.633  0.027 
 H3 #16     C9 #12      3.453   -0.024    0.052   -0.076   -1.896  3.633  0.027 
 H3 #16     H1 #14      2.500    0.044    0.176   -0.132    0.977  2.970  0.022 
 H3 #16     H2 #15      3.096   -0.020    0.013   -0.033    0.792  2.970  0.022 
 H4 #17     O1 #3       3.051   -0.026    0.090   -0.116   -6.104  3.280  0.036 
 H4 #17     C4 #7       2.835    0.244    0.519   -0.274    4.463  3.633  0.027 
 H4 #17     C5 #8       3.875   -0.024    0.011   -0.035    5.356  3.599  0.028 
 H4 #17     C6 #9       3.567   -0.028    0.031   -0.059    1.046  3.599  0.028 
 H4 #17     H1 #14      3.098   -0.020    0.013   -0.033    0.791  2.970  0.022 
 H4 #17     H2 #15      2.512    0.039    0.167   -0.128    0.972  2.970  0.022 
 H5 #18     CL2 #2      2.865    0.552    1.116   -0.564   -3.303  3.713  0.053 
 H5 #18     C1 #4       3.728   -0.027    0.020   -0.046   -1.758  3.633  0.027 
 H5 #18     C2 #5       2.845    0.232    0.500   -0.268   -2.294  3.633  0.027 
 H5 #18     C3 #6       2.703    0.475    0.848   -0.372   -0.688  3.633  0.027 
 H5 #18     C4 #7       3.503   -0.026    0.044   -0.070    4.832  3.633  0.027 
 H5 #18     C5 #8       2.888    0.158    0.392   -0.234    5.366  3.599  0.028 
 H5 #18     C10 #13     3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H5 #18     H3 #16      2.463    0.064    0.209   -0.146    1.322  2.970  0.022 
 H6 #19     CL2 #2      4.020   -0.044    0.019   -0.062   -2.366  3.713  0.053 
 H6 #19     C6 #9       3.553   -0.028    0.033   -0.061    1.051  3.599  0.028 
 H6 #19     H5 #18      2.483    0.053    0.191   -0.138    0.983  2.970  0.022 
 H7 #20     CL1 #1      4.104   -0.040    0.014   -0.054   -2.318  3.713  0.053 
 H7 #20     C5 #8       3.669   -0.028    0.022   -0.050    5.653  3.599  0.028 
 H7 #20     C6 #9       2.928    0.123    0.337   -0.214    1.271  3.599  0.028 
 H7 #20     C10 #13     2.969    0.093    0.289   -0.196    0.000  3.599  0.028 
 H7 #20     H5 #18      3.115   -0.020    0.012   -0.032    0.787  2.970  0.022 
 H8 #21     C6 #9       3.585   -0.028    0.029   -0.058    1.041  3.599  0.028 
 H8 #21     H5 #18      2.482    0.053    0.192   -0.139    0.984  2.970  0.022 
 H8 #21     H6 #19      2.517    0.037    0.163   -0.127    0.970  2.970  0.022 
 H8 #21     H7 #20      3.103   -0.020    0.012   -0.032    0.790  2.970  0.022 
 H9 #22     C6 #9       2.980    0.086    0.277   -0.191    1.249  3.599  0.028 
 H9 #22     C10 #13     2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 H9 #22     H5 #18      3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H9 #22     H6 #19      3.098   -0.020    0.012   -0.033    0.791  2.970  0.022 
 H9 #22     H7 #20      2.514    0.038    0.165   -0.128    0.971  2.970  0.022 
 H10 #23    CL1 #1      2.935    0.381    0.864   -0.483    0.000  3.713  0.053 
 H10 #23    C1 #4       3.157    0.018    0.155   -0.137    0.000  3.633  0.027 
 H10 #23    C3 #6       2.703    0.474    0.846   -0.372    0.000  3.633  0.027 
 H10 #23    C4 #7       2.897    0.173    0.411   -0.238    0.000  3.633  0.027 
 H10 #23    C5 #8       2.817    0.238    0.513   -0.275    0.000  3.599  0.028 
 H10 #23    C7 #10      3.530   -0.027    0.040   -0.066    0.000  3.633  0.027 
 H11 #24    C1 #4       3.021    0.076    0.258   -0.182    0.000  3.633  0.027 
 H11 #24    C2 #5       3.825   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H11 #24    C3 #6       2.886    0.184    0.428   -0.244    0.000  3.633  0.027 
 H11 #24    C4 #7       3.787   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H11 #24    C5 #8       3.589   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H11 #24    C7 #10      2.834    0.245    0.520   -0.275    0.000  3.633  0.027 
 H11 #24    C8 #11      3.431   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H11 #24    C9 #12      2.865    0.207    0.463   -0.256    0.000  3.633  0.027 
 H11 #24    H1 #14      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H11 #24    H9 #22      2.269    0.262    0.509   -0.247    0.000  2.970  0.022 
 H12 #25    CL1 #1      3.032    0.213    0.605   -0.391    0.000  3.713  0.053 
 H12 #25    C3 #6       3.471   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H12 #25    C4 #7       3.834   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H12 #25    C5 #8       3.001    0.073    0.256   -0.183    0.000  3.599  0.028 
 H12 #25    C7 #10      2.847    0.228    0.495   -0.267    0.000  3.633  0.027 
 H12 #25    C8 #11      2.921    0.150    0.376   -0.226    0.000  3.633  0.027 
 H12 #25    C9 #12      3.195    0.008    0.135   -0.127    0.000  3.633  0.027 
 H12 #25    H7 #20      2.350    0.154    0.351   -0.197    0.000  2.970  0.022 
 H12 #25    H9 #22      2.893   -0.021    0.030   -0.051    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAGBOJ

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C1 #2         2    C2 #3         2    C3 #4         3
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8        37
 C8 #9        37    C9 #10       37    O2 #11        7    C10 #12      37
 C11 #13      37    C12 #14      37    C13 #15      37    C14 #16      37
 C15 #17      37    O3 #18        6    C16 #19       1    O4 #20        6
 C17 #21       1    H1 #22        5    H2 #23        5    H3 #24        5
 H4 #25        5    H5 #26        5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5    H10 #31       5    H11 #32       5
 H12 #33       5    H13 #34       5    H14 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   C1 #2       C=C    C2 #3       C=C    C3 #4       C=OR
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C8 #9       CB     C9 #10      CB     O2 #11      O=CR   C10 #12     CB  
 C11 #13     CB     C12 #14     CB     C13 #15     CB     C14 #16     CB  
 C15 #17     CB     O3 #18      OC=C   C16 #19     CR     O4 #20      OC=C
 C17 #21     CR     H1 #22      HC     H2 #23      HC     H3 #24      HC  
 H4 #25      HC     H5 #26      HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC     H10 #31     HC     H11 #32     HC  
 H12 #33     HC     H13 #34     HC     H14 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.159    C1 #2      0.048    C2 #3     -0.136    C3 #4      0.469
 C4 #5     -0.150    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C8 #9      0.083    C9 #10     0.086    O2 #11    -0.570    C10 #12    0.028
 C11 #13    0.083    C12 #14   -0.150    C13 #15   -0.150    C14 #16   -0.150
 C15 #17    0.083    O3 #18    -0.363    C16 #19    0.280    O4 #20    -0.363
 C17 #21    0.280    H1 #22     0.150    H2 #23     0.150    H3 #24     0.150
 H4 #25     0.150    H5 #26     0.150    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.150    H10 #31    0.150    H11 #32    0.150
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    O2 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    C13 #15    0.000    C14 #16    0.000
 C15 #17    0.000    O3 #18     0.000    C16 #19    0.000    O4 #20     0.000
 C17 #21    0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     78.37129
 
 Bond Stretching          3.44478
 Angle Bending           17.71388
 Out-of-Plane Bending     0.00112
 Stretch-Bend             0.58031
 Bond Torsion
     Rotatable Bonds      7.33624
     Ring Bonds           0.00420
     Total Torsion        7.34044
 Nonbonded
     vdW Repulsion       94.75451
     vdW Attraction     -44.56462
     Net vdW             50.18989
 Electrostatic           -0.89914
 
     RMS gradient =  4.40E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          6    2     0      1.383    1.373    0.010     0.042     5.520
 O1 #1      C8 #9          6   37     0      1.372    1.376   -0.004     0.006     5.614
 C1 #2      C2 #3          2    2     0      1.340    1.333    0.007     0.035     9.505
 C1 #2      C10 #12        2   37     1      1.475    1.449    0.026     0.232     5.007
 C2 #3      C3 #4          2    3     1      1.470    1.468    0.002     0.002     4.565
 C2 #3      H1 #22         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C3 #4      C9 #10         3   37     1      1.472    1.457    0.015     0.066     4.488
 C3 #4      O2 #11         3    7     0      1.225    1.222    0.003     0.006    12.950
 C4 #5      C5 #6         37   37     0      1.396    1.374    0.022     0.181     5.573
 C4 #5      C9 #10        37   37     0      1.398    1.374    0.024     0.223     5.573
 C4 #5      H2 #23        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #6      C6 #7         37   37     0      1.397    1.374    0.023     0.196     5.573
 C5 #6      H3 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #7      C7 #8         37   37     0      1.397    1.374    0.023     0.199     5.573
 C6 #7      H4 #25        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #8      C8 #9         37   37     0      1.395    1.374    0.021     0.166     5.573
 C7 #8      H5 #26        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #9      C9 #10        37   37     0      1.393    1.374    0.019     0.141     5.573
 C10 #12    C11 #13       37   37     0      1.413    1.374    0.039     0.573     5.573
 C10 #12    C15 #17       37   37     0      1.413    1.374    0.039     0.569     5.573
 C11 #13    C12 #14       37   37     0      1.398    1.374    0.024     0.212     5.573
 C11 #13    O3 #18        37    6     0      1.373    1.376   -0.003     0.003     5.614
 C12 #14    C13 #15       37   37     0      1.395    1.374    0.021     0.171     5.573
 C12 #14    H11 #32       37    5     0      1.085    1.084    0.001     0.000     5.306
 C13 #15    C14 #16       37   37     0      1.395    1.374    0.021     0.171     5.573
 C13 #15    H10 #31       37    5     0      1.088    1.084    0.004     0.005     5.306
 C14 #16    C15 #17       37   37     0      1.398    1.374    0.024     0.212     5.573
 C14 #16    H9 #30        37    5     0      1.085    1.084    0.001     0.000     5.306
 C15 #17    O4 #20        37    6     0      1.373    1.376   -0.003     0.003     5.614
 O3 #18     C16 #19        6    1     0      1.421    1.418    0.003     0.003     5.047
 C16 #19    H12 #33        1    5     0      1.094    1.093    0.001     0.001     4.766
 C16 #19    H13 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #19    H14 #35        1    5     0      1.095    1.093    0.002     0.001     4.766
 O4 #20     C17 #21        6    1     0      1.421    1.418    0.003     0.003     5.047
 C17 #21    H6 #27         1    5     0      1.094    1.093    0.001     0.001     4.766
 C17 #21    H7 #28         1    5     0      1.095    1.093    0.002     0.001     4.766
 C17 #21    H8 #29         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.4448


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C8     2    6   37    0     117.890    110.694      7.196      1.529      1.418
 O1   C1 #2      C2     6    2    2    0     125.147    121.267      3.880      0.359      1.117
 O1   C1 #2      C10    6    2   37    1     114.166    114.441     -0.275      0.002      1.198
 C2   C1 #2      C10    2    2   37    1     120.685    117.508      3.177      0.129      0.598
 C1   C2 #3      C3     2    2    3    1     118.817    111.297      7.520      0.640      0.545
 C1   C2 #3      H1     2    2    5    0     123.676    121.004      2.672      0.082      0.535
 C3   C2 #3      H1     3    2    5    1     117.506    117.291      0.215      0.000      0.487
 C2   C3 #4      C9     2    3   37    2     116.488    112.935      3.553      0.263      0.973
 C2   C3 #4      O2     2    3    7    1     121.170    122.623     -1.453      0.044      0.936
 C9   C3 #4      O2    37    3    7    1     122.342    119.968      2.374      0.089      0.734
 C5   C4 #5      C9    37   37   37    0     119.583    119.977     -0.394      0.002      0.669
 C5   C4 #5      H2    37   37    5    0     120.148    120.571     -0.423      0.002      0.563
 C9   C4 #5      H2    37   37    5    0     120.269    120.571     -0.302      0.001      0.563
 C4   C5 #6      C6    37   37   37    0     120.027    119.977      0.050      0.000      0.669
 C4   C5 #6      H3    37   37    5    0     119.911    120.571     -0.660      0.005      0.563
 C6   C5 #6      H3    37   37    5    0     120.061    120.571     -0.510      0.003      0.563
 C5   C6 #7      C7    37   37   37    0     120.165    119.977      0.188      0.001      0.669
 C5   C6 #7      H4    37   37    5    0     119.943    120.571     -0.628      0.005      0.563
 C7   C6 #7      H4    37   37    5    0     119.892    120.571     -0.679      0.006      0.563
 C6   C7 #8      C8    37   37   37    0     119.874    119.977     -0.103      0.000      0.669
 C6   C7 #8      H5    37   37    5    0     120.124    120.571     -0.447      0.002      0.563
 C8   C7 #8      H5    37   37    5    0     120.001    120.571     -0.570      0.004      0.563
 O1   C8 #9      C7     6   37   37    0     117.205    116.495      0.710      0.011      0.968
 O1   C8 #9      C9     6   37   37    0     122.899    116.495      6.404      0.831      0.968
 C7   C8 #9      C9    37   37   37    0     119.896    119.977     -0.081      0.000      0.669
 C3   C9 #10     C4     3   37   37    1     120.788    114.475      6.313      0.666      0.798
 C3   C9 #10     C8     3   37   37    1     118.758    114.475      4.283      0.311      0.798
 C4   C9 #10     C8    37   37   37    0     120.454    119.977      0.477      0.003      0.669
 C1   C10 #12    C11    2   37   37    1     120.154    119.695      0.459      0.003      0.712
 C1   C10 #12    C15    2   37   37    1     119.799    119.695      0.104      0.000      0.712
 C11  C10 #12    C15   37   37   37    0     120.047    119.977      0.070      0.000      0.669
 C10  C11 #13    C12   37   37   37    0     119.436    119.977     -0.541      0.004      0.669
 C10  C11 #13    O3    37   37    6    0     116.339    116.495     -0.156      0.001      0.968
 C12  C11 #13    O3    37   37    6    0     124.225    116.495      7.730      1.199      0.968
 C11  C12 #14    C13   37   37   37    0     120.300    119.977      0.323      0.002      0.669
 C11  C12 #14    H11   37   37    5    0     121.931    120.571      1.360      0.023      0.563
 C13  C12 #14    H11   37   37    5    0     117.769    120.571     -2.802      0.099      0.563
 C12  C13 #15    C14   37   37   37    0     120.477    119.977      0.500      0.004      0.669
 C12  C13 #15    H10   37   37    5    0     119.763    120.571     -0.808      0.008      0.563
 C14  C13 #15    H10   37   37    5    0     119.760    120.571     -0.811      0.008      0.563
 C13  C14 #16    C15   37   37   37    0     120.300    119.977      0.323      0.002      0.669
 C13  C14 #16    H9    37   37    5    0     117.779    120.571     -2.792      0.098      0.563
 C15  C14 #16    H9    37   37    5    0     121.921    120.571      1.350      0.022      0.563
 C10  C15 #17    C14   37   37   37    0     119.440    119.977     -0.537      0.004      0.669
 C10  C15 #17    O4    37   37    6    0     116.332    116.495     -0.163      0.001      0.968
 C14  C15 #17    O4    37   37    6    0     124.226    116.495      7.731      1.200      0.968
 C11  O3 #18     C16   37    6    1    0     117.762    102.846     14.916      4.697      1.075
 O3   C16 #19    H12    6    1    5    0     107.767    108.577     -0.810      0.011      0.781
 O3   C16 #19    H13    6    1    5    0     111.103    108.577      2.526      0.107      0.781
 O3   C16 #19    H14    6    1    5    0     111.170    108.577      2.593      0.113      0.781
 H12  C16 #19    H13    5    1    5    0     107.660    108.836     -1.176      0.016      0.516
 H12  C16 #19    H14    5    1    5    0     107.667    108.836     -1.169      0.016      0.516
 H13  C16 #19    H14    5    1    5    0     111.281    108.836      2.445      0.066      0.516
 C15  O4 #20     C17   37    6    1    0     117.745    102.846     14.899      4.687      1.075
 O4   C17 #21    H6     6    1    5    0     107.769    108.577     -0.808      0.011      0.781
 O4   C17 #21    H7     6    1    5    0     111.198    108.577      2.621      0.115      0.781
 O4   C17 #21    H8     6    1    5    0     111.083    108.577      2.506      0.106      0.781
 H6   C17 #21    H7     5    1    5    0     107.665    108.836     -1.171      0.016      0.516
 H6   C17 #21    H8     5    1    5    0     107.657    108.836     -1.179      0.016      0.516
 H7   C17 #21    H8     5    1    5    0     111.276    108.836      2.440      0.066      0.516

     TOTAL ANGLE STRAIN ENERGY =    17.7139


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C8     2    6   37    0     117.890      7.196      0.010      0.056      0.300
 C8   O1 #1      C1    37    6    2    0     117.890      7.196     -0.004     -0.021      0.300
 O1   C1 #2      C2     6    2    2    0     125.147      3.880      0.010      0.058      0.576
 C2   C1 #2      O1     2    2    6    0     125.147      3.880      0.007      0.008      0.118
 O1   C1 #2      C10    6    2   37    2     114.166     -0.275      0.010     -0.002      0.300
 C10  C1 #2      O1    37    2    6    2     114.166     -0.275      0.026     -0.005      0.300
 C2   C1 #2      C10    2    2   37    2     120.685      3.177      0.007      0.008      0.143
 C10  C1 #2      C2    37    2    2    2     120.685      3.177      0.026      0.036      0.172
 C1   C2 #3      C3     2    2    3    2     118.817      7.520      0.007      0.021      0.155
 C3   C2 #3      C1     3    2    2    2     118.817      7.520      0.002      0.005      0.112
 C1   C2 #3      H1     2    2    5    0     123.676      2.672      0.007      0.010      0.207
 H1   C2 #3      C1     5    2    2    0     123.676      2.672     -0.002     -0.002      0.157
 C3   C2 #3      H1     3    2    5    1     117.506      0.215      0.002      0.000      0.264
 H1   C2 #3      C3     5    2    3    1     117.506      0.215     -0.002      0.000      0.156
 C2   C3 #4      C9     2    3   37    3     116.488      3.553      0.002      0.006      0.300
 C9   C3 #4      C2    37    3    2    3     116.488      3.553      0.015      0.039      0.300
 C2   C3 #4      O2     2    3    7    1     121.170     -1.453      0.002     -0.002      0.214
 O2   C3 #4      C2     7    3    2    1     121.170     -1.453      0.003     -0.007      0.794
 C9   C3 #4      O2    37    3    7    2     122.342      2.374      0.015      0.001      0.007
 O2   C3 #4      C9     7    3   37    2     122.342      2.374      0.003      0.011      0.707
 C5   C4 #5      C9    37   37   37    0     119.583     -0.394      0.022      0.009     -0.411
 C9   C4 #5      C5    37   37   37    0     119.583     -0.394      0.024      0.010     -0.411
 C5   C4 #5      H2    37   37    5    0     120.148     -0.423      0.022     -0.006      0.250
 H2   C4 #5      C5     5   37   37    0     120.148     -0.423      0.004     -0.001      0.279
 C9   C4 #5      H2    37   37    5    0     120.269     -0.302      0.024     -0.005      0.250
 H2   C4 #5      C9     5   37   37    0     120.269     -0.302      0.004     -0.001      0.279
 C4   C5 #6      C6    37   37   37    0     120.027      0.050      0.022     -0.001     -0.411
 C6   C5 #6      C4    37   37   37    0     120.027      0.050      0.023     -0.001     -0.411
 C4   C5 #6      H3    37   37    5    0     119.911     -0.660      0.022     -0.009      0.250
 H3   C5 #6      C4     5   37   37    0     119.911     -0.660      0.003     -0.002      0.279
 C6   C5 #6      H3    37   37    5    0     120.061     -0.510      0.023     -0.007      0.250
 H3   C5 #6      C6     5   37   37    0     120.061     -0.510      0.003     -0.001      0.279
 C5   C6 #7      C7    37   37   37    0     120.165      0.188      0.023     -0.004     -0.411
 C7   C6 #7      C5    37   37   37    0     120.165      0.188      0.023     -0.004     -0.411
 C5   C6 #7      H4    37   37    5    0     119.943     -0.628      0.023     -0.009      0.250
 H4   C6 #7      C5     5   37   37    0     119.943     -0.628      0.003     -0.002      0.279
 C7   C6 #7      H4    37   37    5    0     119.892     -0.679      0.023     -0.010      0.250
 H4   C6 #7      C7     5   37   37    0     119.892     -0.679      0.003     -0.002      0.279
 C6   C7 #8      C8    37   37   37    0     119.874     -0.103      0.023      0.002     -0.411
 C8   C7 #8      C6    37   37   37    0     119.874     -0.103      0.021      0.002     -0.411
 C6   C7 #8      H5    37   37    5    0     120.124     -0.447      0.023     -0.006      0.250
 H5   C7 #8      C6     5   37   37    0     120.124     -0.447      0.003     -0.001      0.279
 C8   C7 #8      H5    37   37    5    0     120.001     -0.570      0.021     -0.007      0.250
 H5   C7 #8      C8     5   37   37    0     120.001     -0.570      0.003     -0.001      0.279
 O1   C8 #9      C7     6   37   37    0     117.205      0.710     -0.004     -0.006      0.830
 C7   C8 #9      O1    37   37    6    0     117.205      0.710      0.021      0.013      0.339
 O1   C8 #9      C9     6   37   37    0     122.899      6.404     -0.004     -0.052      0.830
 C9   C8 #9      O1    37   37    6    0     122.899      6.404      0.019      0.104      0.339
 C7   C8 #9      C9    37   37   37    0     119.896     -0.081      0.021      0.002     -0.411
 C9   C8 #9      C7    37   37   37    0     119.896     -0.081      0.019      0.002     -0.411
 C3   C9 #10     C4     3   37   37    1     120.788      6.313      0.015      0.041      0.179
 C4   C9 #10     C3    37   37    3    1     120.788      6.313      0.024      0.083      0.217
 C3   C9 #10     C8     3   37   37    1     118.758      4.283      0.015      0.028      0.179
 C8   C9 #10     C3    37   37    3    1     118.758      4.283      0.019      0.045      0.217
 C4   C9 #10     C8    37   37   37    0     120.454      0.477      0.024     -0.012     -0.411
 C8   C9 #10     C4    37   37   37    0     120.454      0.477      0.019     -0.009     -0.411
 C1   C10 #12    C11    2   37   37    1     120.154      0.459      0.026      0.010      0.321
 C11  C10 #12    C1    37   37    2    1     120.154      0.459      0.039      0.011      0.235
 C1   C10 #12    C15    2   37   37    1     119.799      0.104      0.026      0.002      0.321
 C15  C10 #12    C1    37   37    2    1     119.799      0.104      0.039      0.002      0.235
 C11  C10 #12    C15   37   37   37    0     120.047      0.070      0.039     -0.003     -0.411
 C15  C10 #12    C11   37   37   37    0     120.047      0.070      0.039     -0.003     -0.411
 C10  C11 #13    C12   37   37   37    0     119.436     -0.541      0.039      0.022     -0.411
 C12  C11 #13    C10   37   37   37    0     119.436     -0.541      0.024      0.013     -0.411
 C10  C11 #13    O3    37   37    6    0     116.339     -0.156      0.039     -0.005      0.339
 O3   C11 #13    C10    6   37   37    0     116.339     -0.156     -0.003      0.001      0.830
 C12  C11 #13    O3    37   37    6    0     124.225      7.730      0.024      0.155      0.339
 O3   C11 #13    C12    6   37   37    0     124.225      7.730     -0.003     -0.044      0.830
 C11  C12 #14    C13   37   37   37    0     120.300      0.323      0.024     -0.008     -0.411
 C13  C12 #14    C11   37   37   37    0     120.300      0.323      0.021     -0.007     -0.411
 C11  C12 #14    H11   37   37    5    0     121.931      1.360      0.024      0.020      0.250
 H11  C12 #14    C11    5   37   37    0     121.931      1.360      0.001      0.001      0.279
 C13  C12 #14    H11   37   37    5    0     117.769     -2.802      0.021     -0.037      0.250
 H11  C12 #14    C13    5   37   37    0     117.769     -2.802      0.001     -0.002      0.279
 C12  C13 #15    C14   37   37   37    0     120.477      0.500      0.021     -0.011     -0.411
 C14  C13 #15    C12   37   37   37    0     120.477      0.500      0.021     -0.011     -0.411
 C12  C13 #15    H10   37   37    5    0     119.763     -0.808      0.021     -0.011      0.250
 H10  C13 #15    C12    5   37   37    0     119.763     -0.808      0.004     -0.002      0.279
 C14  C13 #15    H10   37   37    5    0     119.760     -0.811      0.021     -0.011      0.250
 H10  C13 #15    C14    5   37   37    0     119.760     -0.811      0.004     -0.002      0.279
 C13  C14 #16    C15   37   37   37    0     120.300      0.323      0.021     -0.007     -0.411
 C15  C14 #16    C13   37   37   37    0     120.300      0.323      0.024     -0.008     -0.411
 C13  C14 #16    H9    37   37    5    0     117.779     -2.792      0.021     -0.037      0.250
 H9   C14 #16    C13    5   37   37    0     117.779     -2.792      0.001     -0.002      0.279
 C15  C14 #16    H9    37   37    5    0     121.921      1.350      0.024      0.020      0.250
 H9   C14 #16    C15    5   37   37    0     121.921      1.350      0.001      0.001      0.279
 C10  C15 #17    C14   37   37   37    0     119.440     -0.537      0.039      0.022     -0.411
 C14  C15 #17    C10   37   37   37    0     119.440     -0.537      0.024      0.013     -0.411
 C10  C15 #17    O4    37   37    6    0     116.332     -0.163      0.039     -0.005      0.339
 O4   C15 #17    C10    6   37   37    0     116.332     -0.163     -0.003      0.001      0.830
 C14  C15 #17    O4    37   37    6    0     124.226      7.731      0.024      0.155      0.339
 O4   C15 #17    C14    6   37   37    0     124.226      7.731     -0.003     -0.043      0.830
 C11  O3 #18     C16   37    6    1    0     117.762     14.916     -0.003     -0.038      0.375
 C16  O3 #18     C11    1    6   37    0     117.762     14.916      0.003      0.019      0.163
 O3   C16 #19    H12    6    1    5    0     107.767     -0.810      0.003     -0.003      0.436
 H12  C16 #19    O3     5    1    6    0     107.767     -0.810      0.001      0.000      0.013
 O3   C16 #19    H13    6    1    5    0     111.103      2.526      0.003      0.008      0.436
 H13  C16 #19    O3     5    1    6    0     111.103      2.526      0.002      0.000      0.013
 O3   C16 #19    H14    6    1    5    0     111.170      2.593      0.003      0.009      0.436
 H14  C16 #19    O3     5    1    6    0     111.170      2.593      0.002      0.000      0.013
 H12  C16 #19    H13    5    1    5    0     107.660     -1.176      0.001      0.000      0.115
 H13  C16 #19    H12    5    1    5    0     107.660     -1.176      0.002     -0.001      0.115
 H12  C16 #19    H14    5    1    5    0     107.667     -1.169      0.001      0.000      0.115
 H14  C16 #19    H12    5    1    5    0     107.667     -1.169      0.002     -0.001      0.115
 H13  C16 #19    H14    5    1    5    0     111.281      2.445      0.002      0.001      0.115
 H14  C16 #19    H13    5    1    5    0     111.281      2.445      0.002      0.001      0.115
 C15  O4 #20     C17   37    6    1    0     117.745     14.899     -0.003     -0.038      0.375
 C17  O4 #20     C15    1    6   37    0     117.745     14.899      0.003      0.018      0.163
 O4   C17 #21    H6     6    1    5    0     107.769     -0.808      0.003     -0.003      0.436
 H6   C17 #21    O4     5    1    6    0     107.769     -0.808      0.001      0.000      0.013
 O4   C17 #21    H7     6    1    5    0     111.198      2.621      0.003      0.008      0.436
 H7   C17 #21    O4     5    1    6    0     111.198      2.621      0.002      0.000      0.013
 O4   C17 #21    H8     6    1    5    0     111.083      2.506      0.003      0.008      0.436
 H8   C17 #21    O4     5    1    6    0     111.083      2.506      0.002      0.000      0.013
 H6   C17 #21    H7     5    1    5    0     107.665     -1.171      0.001      0.000      0.115
 H7   C17 #21    H6     5    1    5    0     107.665     -1.171      0.002     -0.001      0.115
 H6   C17 #21    H8     5    1    5    0     107.657     -1.179      0.001      0.000      0.115
 H8   C17 #21    H6     5    1    5    0     107.657     -1.179      0.002     -0.001      0.115
 H7   C17 #21    H8     5    1    5    0     111.276      2.440      0.002      0.001      0.115
 H8   C17 #21    H7     5    1    5    0     111.276      2.440      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5803


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C10 #12        6  2  2 37        -0.428       0.000      0.020
 O1   C1   C10  C2 #3          6  2 37  2         0.384       0.000      0.020
 C2   C1   C10  O1 #1          2  2 37  6        -0.407       0.000      0.020
 C1   C2   C3   H1 #22         2  2  3  5         0.089       0.000      0.012
 C1   C2   H1   C3 #4          2  2  5  3        -0.093       0.000      0.012
 C3   C2   H1   C1 #2          3  2  5  2         0.087       0.000      0.012
 C2   C3   C9   O2 #11         2  3 37  7         0.000       0.000      0.130
 C2   C3   O2   C9 #10         2  3  7 37         0.000       0.000      0.130
 C9   C3   O2   C2 #3         37  3  7  2         0.000       0.000      0.130
 C5   C4   C9   H2 #23        37 37 37  5         0.000       0.000      0.015
 C5   C4   H2   C9 #10        37 37  5 37         0.000       0.000      0.015
 C9   C4   H2   C5 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #24        37 37 37  5         0.000       0.000      0.015
 C4   C5   H3   C6 #7         37 37  5 37         0.000       0.000      0.015
 C6   C5   H3   C4 #5         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H4 #25        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #8         37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #6         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H5 #26        37 37 37  5         0.000       0.000      0.015
 C6   C7   H5   C8 #9         37 37  5 37         0.000       0.000      0.015
 C8   C7   H5   C6 #7         37 37  5 37         0.000       0.000      0.015
 O1   C8   C7   C9 #10         6 37 37 37         0.000       0.000      0.048
 O1   C8   C9   C7 #8          6 37 37 37         0.000       0.000      0.048
 C7   C8   C9   O1 #1         37 37 37  6         0.000       0.000      0.048
 C3   C9   C4   C8 #9          3 37 37 37         0.000       0.000      0.027
 C3   C9   C8   C4 #5          3 37 37 37         0.000       0.000      0.027
 C4   C9   C8   C3 #4         37 37 37  3         0.000       0.000      0.027
 C1   C10  C11  C15 #17        2 37 37 37        -0.094       0.000      0.031
 C1   C10  C15  C11 #13        2 37 37 37         0.093       0.000      0.031
 C11  C10  C15  C1 #2         37 37 37  2        -0.094       0.000      0.031
 C10  C11  C12  O3 #18        37 37 37  6         0.000       0.000      0.048
 C10  C11  O3   C12 #14       37 37  6 37         0.000       0.000      0.048
 C12  C11  O3   C10 #12       37 37  6 37         0.000       0.000      0.048
 C11  C12  C13  H11 #32       37 37 37  5         0.000       0.000      0.015
 C11  C12  H11  C13 #15       37 37  5 37         0.000       0.000      0.015
 C13  C12  H11  C11 #13       37 37  5 37         0.000       0.000      0.015
 C12  C13  C14  H10 #31       37 37 37  5         0.091       0.000      0.015
 C12  C13  H10  C14 #16       37 37  5 37        -0.091       0.000      0.015
 C14  C13  H10  C12 #14       37 37  5 37         0.091       0.000      0.015
 C13  C14  C15  H9 #30        37 37 37  5         0.184       0.000      0.015
 C13  C14  H9   C15 #17       37 37  5 37        -0.179       0.000      0.015
 C15  C14  H9   C13 #15       37 37  5 37         0.187       0.000      0.015
 C10  C15  C14  O4 #20        37 37 37  6        -0.505       0.000      0.048
 C10  C15  O4   C14 #16       37 37  6 37         0.491       0.000      0.048
 C14  C15  O4   C10 #12       37 37  6 37        -0.532       0.000      0.048

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0011


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      C3        6   2   2   3     0      -0.246     0.000   0.000  12.000   0.000
 O1   C1 #2      C2 #3      H1        6   2   2   5     0     179.860     0.000   0.000  12.000   0.000
 O1   C1 #2      C10 #12    C11       6   2  37  37     1     100.176     1.938   0.000   2.000   0.000
 O1   C1 #2      C10 #12    C15       6   2  37  37     1     -79.932     1.939   0.000   2.000   0.000
 O1   C8 #9      C7 #8      C6        6  37  37  37     0    -179.986     0.000   0.000   7.000   0.000
 O1   C8 #9      C7 #8      H5        6  37  37   5     0       0.019     0.000   0.000   7.000   0.000
 O1   C8 #9      C9 #10     C3        6  37  37   3     0      -0.038     0.000   0.000   7.000   0.000
 O1   C8 #9      C9 #10     C4        6  37  37  37     0     179.987     0.000   0.000   7.000   0.000
 C1   O1 #1      C8 #9      C7        2   6  37  37     0     179.944     0.000   0.000   3.200   0.000
 C1   O1 #1      C8 #9      C9        2   6  37  37     0      -0.057     0.000   0.000   3.200   0.000
 C1   C2 #3      C3 #4      C9        2   2   3  37     1       0.131     0.000   0.000   2.500   0.000
 C1   C2 #3      C3 #4      O2        2   2   3   7     1    -179.916     0.000   0.362   1.978   0.000
 C1   C10 #12    C11 #13    C12       2  37  37  37     0     179.953     0.000   0.000   7.000   0.000
 C1   C10 #12    C11 #13    O3        2  37  37   6     0      -0.010     0.000   0.000   7.000   0.000
 C1   C10 #12    C15 #17    C14       2  37  37  37     0    -179.965     0.000   0.000   7.000   0.000
 C1   C10 #12    C15 #17    O4        2  37  37   6     0      -0.529     0.001   0.000   7.000   0.000
 C2   C1 #2      O1 #1      C8        2   2   6  37     0       0.210     0.000   0.000   3.100   0.000
 C2   C1 #2      C10 #12    C11       2   2  37  37     1     -80.271     1.609   0.000   1.542   0.434
 C2   C1 #2      C10 #12    C15       2   2  37  37     1      99.621     1.821   0.000   1.542   0.434
 C2   C3 #4      C9 #10     C4        2   3  37  37     1     179.977     0.000   0.000   2.500   0.000
 C2   C3 #4      C9 #10     C8        2   3  37  37     1       0.003     0.000   0.000   2.500   0.000
 C3   C2 #3      C1 #2      C10       3   2   2  37     0    -179.748     0.000   0.000  12.000   0.000
 C3   C9 #10     C4 #5      C5        3  37  37  37     0    -179.971     0.000   0.000   7.000   0.000
 C3   C9 #10     C4 #5      H2        3  37  37   5     0       0.023     0.000   0.000   7.000   0.000
 C3   C9 #10     C8 #9      C7        3  37  37  37     0     179.961     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      C7       37  37  37  37     0      -0.006     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H4       37  37  37   5     0     179.992     0.000   0.000   7.000   0.000
 C4   C9 #10     C3 #4      O2       37  37   3   7     1       0.025     0.000   0.000   2.256   0.000
 C4   C9 #10     C8 #9      C7       37  37  37  37     0      -0.014     0.000   0.000   7.000   0.000
 C5   C4 #5      C9 #10     C8       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C8       37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H5       37  37  37   5     0     179.989     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      C9       37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H2       37  37  37   5     0    -179.987     0.000   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C9       37  37  37  37     0       0.015     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H3       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C8   O1 #1      C1 #2      C10      37   6   2  37     2     179.740     0.000   0.000   3.600   0.000
 C8   C7 #8      C6 #7      H4       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C8   C9 #10     C3 #4      O2       37  37   3   7     1    -179.950     0.000   0.000   2.256   0.000
 C8   C9 #10     C4 #5      H2       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C9   C3 #4      C2 #3      H1       37   3   2   5     1    -179.969     0.000   0.000   2.500   0.000
 C9   C4 #5      C5 #6      H3       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C9   C8 #9      C7 #8      H5       37  37  37   5     0    -179.980     0.000   0.000   7.000   0.000
 O2   C3 #4      C2 #3      H1        7   3   2   5     1      -0.016     0.000   0.000   2.046   0.000
 C10  C1 #2      C2 #3      H1       37   2   2   5     0       0.359     0.000   0.000  12.000   0.000
 C10  C11 #13    C12 #14    C13      37  37  37  37     0       0.010     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H11      37  37  37   5     0    -179.948     0.000   0.000   7.000   0.000
 C10  C11 #13    O3 #18     C16      37  37   6   1     0    -178.441     0.003   0.000   4.382   0.000
 C10  C15 #17    C14 #16    C13      37  37  37  37     0       0.012     0.000   0.000   7.000   0.000
 C10  C15 #17    C14 #16    H9       37  37  37   5     0     179.796     0.000   0.000   7.000   0.000
 C10  C15 #17    O4 #20     C17      37  37   6   1     0     177.506     0.008   0.000   4.382   0.000
 C11  C10 #12    C15 #17    C14      37  37  37  37     0      -0.073     0.000   0.000   7.000   0.000
 C11  C10 #12    C15 #17    O4       37  37  37   6     0     179.364     0.001   0.000   7.000   0.000
 C11  C12 #14    C13 #15    C14      37  37  37  37     0      -0.071     0.000   0.000   7.000   0.000
 C11  C12 #14    C13 #15    H10      37  37  37   5     0    -179.966     0.000   0.000   7.000   0.000
 C11  O3 #18     C16 #19    H12      37   6   1   5     0     179.091     0.000   0.000   0.000   0.106
 C11  O3 #18     C16 #19    H13      37   6   1   5     0     -63.191     0.001   0.000   0.000   0.106
 C11  O3 #18     C16 #19    H14      37   6   1   5     0      61.326     0.000   0.000   0.000   0.106
 C12  C11 #13    C10 #12    C15      37  37  37  37     0       0.062     0.000   0.000   7.000   0.000
 C12  C11 #13    O3 #18     C16      37  37   6   1     0       1.598     0.003   0.000   4.382   0.000
 C12  C13 #15    C14 #16    C15      37  37  37  37     0       0.060     0.000   0.000   7.000   0.000
 C12  C13 #15    C14 #16    H9       37  37  37   5     0    -179.733     0.000   0.000   7.000   0.000
 C13  C12 #14    C11 #13    O3       37  37  37   6     0     179.970     0.000   0.000   7.000   0.000
 C13  C14 #16    C15 #17    O4       37  37  37   6     0    -179.377     0.001   0.000   7.000   0.000
 C14  C13 #15    C12 #14    H11      37  37  37   5     0     179.889     0.000   0.000   7.000   0.000
 C14  C15 #17    O4 #20     C17      37  37   6   1     0      -3.088     0.013   0.000   4.382   0.000
 C15  C10 #12    C11 #13    O3       37  37  37   6     0    -179.901     0.000   0.000   7.000   0.000
 C15  C14 #16    C13 #15    H10      37  37  37   5     0     179.955     0.000   0.000   7.000   0.000
 C15  O4 #20     C17 #21    H6       37   6   1   5     0    -178.313     0.000   0.000   0.000   0.106
 C15  O4 #20     C17 #21    H7       37   6   1   5     0     -60.534     0.000   0.000   0.000   0.106
 C15  O4 #20     C17 #21    H8       37   6   1   5     0      63.983     0.001   0.000   0.000   0.106
 O3   C11 #13    C12 #14    H11       6  37  37   5     0       0.012     0.000   0.000   7.000   0.000
 O4   C15 #17    C14 #16    H9        6  37  37   5     0       0.407     0.000   0.000   7.000   0.000
 H2   C4 #5      C5 #6      H3        5  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 H3   C5 #6      C6 #7      H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H4   C6 #7      C7 #8      H5        5  37  37   5     0      -0.009     0.000   0.000   7.000   0.000
 H9   C14 #16    C13 #15    H10       5  37  37   5     0       0.162     0.000   0.000   7.000   0.000
 H10  C13 #15    C12 #14    H11       5  37  37   5     0      -0.006     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.3404


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    56.627    50.190    94.755   -44.565    -0.899     7.336

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      O1 #1       2.850    1.044    1.908   -0.864   -6.418  3.799  0.067 
 C4 #5      O1 #1       3.696   -0.051    0.138   -0.189    1.588  3.936  0.063 
 C4 #5      C1 #2       4.174   -0.068    0.072   -0.140   -0.570  4.193  0.068 
 C4 #5      C2 #3       3.797   -0.025    0.234   -0.259    1.317  4.193  0.068 
 C5 #6      O1 #1       4.164   -0.056    0.030   -0.087    1.882  3.936  0.063 
 C5 #6      C3 #4       3.769   -0.041    0.189   -0.230   -4.591  4.095  0.067 
 C6 #7      O1 #1       3.647   -0.043    0.163   -0.206    1.609  3.936  0.063 
 C6 #7      C1 #2       4.776   -0.045    0.012   -0.058   -0.499  4.193  0.068 
 C6 #7      C3 #4       4.256   -0.063    0.041   -0.104   -5.430  4.095  0.067 
 C7 #8      C1 #2       3.623    0.059    0.410   -0.351   -0.491  4.193  0.068 
 C7 #8      C2 #3       4.193   -0.068    0.068   -0.136    1.592  4.193  0.068 
 C7 #8      C3 #4       3.750   -0.036    0.201   -0.238   -4.614  4.095  0.067 
 C7 #8      C4 #5       2.797    3.931    5.773   -1.843    1.968  4.193  0.068 
 C8 #9      C2 #3       2.799    3.901    5.734   -1.834   -0.978  4.193  0.068 
 C8 #9      C5 #6       2.793    3.980    5.838   -1.858   -1.084  4.193  0.068 
 C9 #10     C1 #2       2.776    4.221    6.152   -1.931    0.367  4.193  0.068 
 C9 #10     C6 #7       2.785    4.098    5.992   -1.894   -1.136  4.193  0.068 
 O2 #11     O1 #1       4.074   -0.047    0.012   -0.059    7.307  3.526  0.076 
 O2 #11     C1 #2       3.536   -0.019    0.218   -0.237   -1.912  3.916  0.061 
 O2 #11     C4 #5       2.847    1.399    2.355   -0.956    7.350  3.916  0.061 
 O2 #11     C5 #6       4.240   -0.051    0.022   -0.072    6.618  3.916  0.061 
 O2 #11     C8 #9       3.593   -0.034    0.179   -0.213   -3.215  3.916  0.061 
 C10 #12    C3 #4       3.793   -0.045    0.175   -0.221    0.864  4.095  0.067 
 C10 #12    C7 #8       4.759   -0.046    0.013   -0.059   -0.294  4.193  0.068 
 C10 #12    C8 #9       3.668    0.030    0.354   -0.324    0.157  4.193  0.068 
 C10 #12    C9 #10      4.248   -0.067    0.057   -0.125    0.189  4.193  0.068 
 C11 #13    O1 #1       3.347    0.096    0.456   -0.360   -0.963  3.936  0.063 
 C11 #13    C2 #3       3.252    0.661    1.366   -0.704   -0.844  4.193  0.068 
 C11 #13    C3 #4       4.593   -0.048    0.015   -0.063    2.770  4.095  0.067 
 C11 #13    C8 #9       4.571   -0.055    0.022   -0.077    0.489  4.193  0.068 
 C12 #14    C1 #2       3.779   -0.019    0.248   -0.267   -0.471  4.193  0.068 
 C12 #14    C2 #3       4.529   -0.057    0.025   -0.082    1.475  4.193  0.068 
 C13 #15    C1 #2       4.271   -0.067    0.054   -0.120   -0.557  4.193  0.068 
 C13 #15    C10 #12     2.796    3.942    5.789   -1.847   -0.373  4.193  0.068 
 C14 #16    O1 #1       4.437   -0.044    0.013   -0.057    1.767  3.936  0.063 
 C14 #16    C1 #2       3.776   -0.018    0.250   -0.268   -0.472  4.193  0.068 
 C14 #16    C2 #3       4.628   -0.052    0.019   -0.071    1.444  4.193  0.068 
 C14 #16    C11 #13     2.808    3.785    5.584   -1.798   -1.078  4.193  0.068 
 C15 #17    O1 #1       3.175    0.321    0.826   -0.505   -1.014  3.936  0.063 
 C15 #17    C2 #3       3.390    0.334    0.874   -0.539   -0.810  4.193  0.068 
 C15 #17    C3 #4       4.682   -0.044    0.012   -0.056    2.718  4.095  0.067 
 C15 #17    C8 #9       4.433   -0.061    0.033   -0.094    0.504  4.193  0.068 
 C15 #17    C12 #14     2.808    3.786    5.584   -1.798   -1.078  4.193  0.068 
 O3 #18     O1 #1       3.496   -0.076    0.095   -0.171    5.404  3.558  0.076 
 O3 #18     C1 #2       2.764    2.140    3.369   -1.229   -1.550  3.936  0.063 
 O3 #18     C2 #3       3.235    0.224    0.672   -0.448    4.969  3.936  0.063 
 O3 #18     C3 #4       4.334   -0.044    0.012   -0.056  -12.888  3.799  0.067 
 O3 #18     C8 #9       4.460   -0.043    0.012   -0.055   -2.202  3.936  0.063 
 O3 #18     C13 #15     3.706   -0.052    0.134   -0.186    3.606  3.936  0.063 
 O3 #18     C14 #16     4.179   -0.056    0.029   -0.085    4.270  3.936  0.063 
 O3 #18     C15 #17     3.671   -0.047    0.151   -0.198   -2.002  3.936  0.063 
 C16 #19    C1 #2       4.184   -0.065    0.047   -0.112    1.061  4.075  0.067 
 C16 #19    C2 #3       4.567   -0.048    0.015   -0.063   -2.731  4.075  0.067 
 C16 #19    C10 #12     3.668   -0.017    0.247   -0.264    0.533  4.075  0.067 
 C16 #19    C12 #14     2.823    2.626    4.048   -1.421   -3.641  4.075  0.067 
 C16 #19    C13 #15     4.218   -0.063    0.043   -0.106   -3.268  4.075  0.067 
 O4 #20     O1 #1       3.177   -0.007    0.313   -0.319    5.939  3.558  0.076 
 O4 #20     C1 #2       2.756    2.210    3.462   -1.252   -1.554  3.936  0.063 
 O4 #20     C2 #3       3.494    0.003    0.275   -0.272    4.606  3.936  0.063 
 O4 #20     C8 #9       4.186   -0.055    0.028   -0.084   -2.345  3.936  0.063 
 O4 #20     C11 #13     3.671   -0.047    0.151   -0.198   -2.002  3.936  0.063 
 O4 #20     C12 #14     4.179   -0.056    0.029   -0.085    4.270  3.936  0.063 
 O4 #20     C13 #15     3.706   -0.052    0.134   -0.186    3.606  3.936  0.063 
 C17 #21    C1 #2       4.175   -0.065    0.049   -0.114    1.063  4.075  0.067 
 C17 #21    C10 #12     3.668   -0.017    0.247   -0.264    0.533  4.075  0.067 
 C17 #21    C13 #15     4.218   -0.063    0.043   -0.106   -3.268  4.075  0.067 
 C17 #21    C14 #16     2.823    2.625    4.045   -1.421   -3.640  4.075  0.067 
 H1 #22     O1 #1       3.408   -0.034    0.026   -0.060   -1.720  3.325  0.035 
 H1 #22     C8 #9       3.881   -0.024    0.018   -0.042    1.046  3.793  0.025 
 H1 #22     C9 #10      3.475   -0.013    0.074   -0.087    0.913  3.793  0.025 
 H1 #22     O2 #11      2.605    0.243    0.566   -0.323   -8.020  3.280  0.036 
 H1 #22     C10 #12     2.718    0.670    1.094   -0.424    0.383  3.793  0.025 
 H1 #22     C11 #13     3.300    0.015    0.137   -0.122    1.227  3.793  0.025 
 H1 #22     C15 #17     3.556   -0.019    0.055   -0.075    1.140  3.793  0.025 
 H1 #22     O3 #18      3.332   -0.035    0.034   -0.070   -5.339  3.325  0.035 
 H2 #23     C3 #4       2.719    0.440    0.798   -0.358    6.333  3.633  0.027 
 H2 #23     C6 #7       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #23     C7 #8       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #23     C8 #9       3.408   -0.006    0.093   -0.099    0.891  3.793  0.025 
 H2 #23     O2 #11      2.572    0.299    0.649   -0.350  -10.829  3.280  0.036 
 H3 #24     C7 #8       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H3 #24     C8 #9       3.881   -0.024    0.018   -0.042    1.045  3.793  0.025 
 H3 #24     C9 #10      3.401   -0.004    0.096   -0.100    0.933  3.793  0.025 
 H3 #24     H2 #23      2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H4 #25     C4 #5       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #25     C8 #9       3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H4 #25     C9 #10      3.872   -0.024    0.019   -0.043    1.095  3.793  0.025 
 H4 #25     H3 #24      2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H5 #26     O1 #1       2.581    0.340    0.705   -0.365   -2.261  3.325  0.035 
 H5 #26     C1 #2       3.960   -0.023    0.014   -0.037    0.600  3.793  0.025 
 H5 #26     C4 #5       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #26     C5 #6       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H5 #26     C9 #10      3.398   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H5 #26     H4 #25      2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H6 #27     C14 #16     3.900   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H6 #27     C15 #17     3.290    0.018    0.142   -0.124    0.000  3.793  0.025 
 H7 #28     C10 #12     4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H7 #28     C14 #16     2.817    0.435    0.772   -0.337    0.000  3.793  0.025 
 H7 #28     C15 #17     2.708    0.699    1.133   -0.434    0.000  3.793  0.025 
 H8 #29     C10 #12     4.053   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H8 #29     C14 #16     2.823    0.423    0.755   -0.333    0.000  3.793  0.025 
 H8 #29     C15 #17     2.730    0.635    1.047   -0.412    0.000  3.793  0.025 
 H9 #30     C10 #12     3.426   -0.008    0.088   -0.095    0.305  3.793  0.025 
 H9 #30     C11 #13     3.892   -0.024    0.018   -0.042    1.043  3.793  0.025 
 H9 #30     C12 #14     3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H9 #30     O4 #20      2.752    0.109    0.350   -0.241   -4.833  3.325  0.035 
 H9 #30     C17 #21     2.544    0.890    1.418   -0.527    5.376  3.599  0.028 
 H9 #30     H7 #28      2.365    0.139    0.329   -0.189    0.000  2.970  0.022 
 H9 #30     H8 #29      2.338    0.167    0.371   -0.204    0.000  2.970  0.022 
 H10 #31    C10 #12     3.884   -0.024    0.018   -0.042    0.360  3.793  0.025 
 H10 #31    C11 #13     3.405   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H10 #31    C15 #17     3.405   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H10 #31    H9 #30      2.441    0.077    0.232   -0.154    2.250  2.970  0.022 
 H11 #32    C10 #12     3.426   -0.008    0.088   -0.095    0.305  3.793  0.025 
 H11 #32    C14 #16     3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H11 #32    C15 #17     3.892   -0.024    0.018   -0.042    1.043  3.793  0.025 
 H11 #32    O3 #18      2.752    0.108    0.350   -0.241   -4.833  3.325  0.035 
 H11 #32    C16 #19     2.544    0.892    1.420   -0.528    5.377  3.599  0.028 
 H11 #32    H10 #31     2.441    0.077    0.232   -0.154    2.250  2.970  0.022 
 H12 #33    C11 #13     3.291    0.018    0.142   -0.124    0.000  3.793  0.025 
 H12 #33    C12 #14     3.900   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H13 #34    C10 #12     4.046   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H13 #34    C11 #13     2.725    0.649    1.065   -0.416    0.000  3.793  0.025 
 H13 #34    C12 #14     2.822    0.425    0.759   -0.333    0.000  3.793  0.025 
 H13 #34    H11 #32     2.343    0.161    0.362   -0.201    0.000  2.970  0.022 
 H14 #35    C10 #12     4.023   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H14 #35    C11 #13     2.713    0.683    1.111   -0.428    0.000  3.793  0.025 
 H14 #35    C12 #14     2.818    0.433    0.770   -0.337    0.000  3.793  0.025 
 H14 #35    H11 #32     2.358    0.145    0.338   -0.193    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAKGOS

 RING  1 HAS   3 SUBRINGS
  SUBRING           3 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           2
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    N1 #2        10    O1 #3         7    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10        3    C8 #11       20    C9 #12       20
 C10 #13       1    C11 #14       1    C12 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      N1 #2       NC=O   O1 #3       O=CN   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      C=ON   C8 #11      CR4R   C9 #12      CR4R
 C10 #13     CR     C11 #14     CR     C12 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.319    N1 #2     -0.402    O1 #3     -0.570    C1 #4      0.102
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9      0.117    C7 #10     0.577    C8 #11     0.053    C9 #12     0.442
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    O1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.94946
 
 Bond Stretching          3.27211
 Angle Bending            8.68898
 Out-of-Plane Bending    -3.70968
 Stretch-Bend            -0.90943
 Bond Torsion
     Rotatable Bonds      0.75740
     Ring Bonds          21.42081
     Total Torsion       22.17821
 Nonbonded
     vdW Repulsion       53.76759
     vdW Attraction     -31.56507
     Net vdW             22.20252
 Electrostatic          -23.77325
 
     RMS gradient =  3.34E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         15   37     0      1.778    1.765    0.013     0.040     3.565
 S1 #1      C9 #12        15   20     0      1.869    1.822    0.047     0.397     2.757
 N1 #2      C6 #9         10   37     0      1.405    1.395    0.010     0.036     5.482
 N1 #2      C7 #10        10    3     0      1.372    1.369    0.003     0.004     5.829
 N1 #2      C9 #12        10   20     0      1.487    1.456    0.031     0.277     4.240
 O1 #3      C7 #10         7    3     0      1.211    1.222   -0.011     0.120    12.950
 C1 #4      C2 #5         37   37     0      1.386    1.374    0.012     0.060     5.573
 C1 #4      C6 #9         37   37     0      1.395    1.374    0.021     0.170     5.573
 C2 #5      C3 #6         37   37     0      1.398    1.374    0.024     0.225     5.573
 C2 #5      H1 #16        37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #6      C4 #7         37   37     0      1.403    1.374    0.029     0.322     5.573
 C3 #6      H2 #17        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #7      C5 #8         37   37     0      1.396    1.374    0.022     0.190     5.573
 C4 #7      H3 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #8      C6 #9         37   37     0      1.387    1.374    0.013     0.063     5.573
 C5 #8      H4 #19        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #10     C8 #11         3   20     0      1.559    1.530    0.029     0.187     3.298
 C8 #11     C9 #12        20   20     0      1.574    1.526    0.048     0.560     3.663
 C8 #11     C11 #14       20    1     0      1.532    1.504    0.028     0.243     4.650
 C8 #11     C12 #15       20    1     0      1.533    1.504    0.029     0.259     4.650
 C9 #12     C10 #13       20    1     0      1.520    1.504    0.016     0.086     4.650
 C10 #13    H5 #20         1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #13    H6 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #13    H7 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #14    H8 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #14    H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #14    H10 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #15    H11 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #15    H12 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #15    H13 #28        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.2721


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C9    37   15   20    0      91.122     95.589     -4.467      0.614      1.361
 C6   N1 #2      C7    37   10    3    0     118.591    118.596     -0.005      0.000      1.023
 C6   N1 #2      C9    37   10   20    0     115.011    117.703     -2.692      0.163      1.006
 C7   N1 #2      C9     3   10   20    4      94.658     93.349      1.309      0.051      1.371
 S1   C1 #4      C2    15   37   37    0     126.293    121.037      5.256      0.440      0.755
 S1   C1 #4      C6    15   37   37    0     113.119    121.037     -7.918      1.095      0.755
 C2   C1 #4      C6    37   37   37    0     120.512    119.977      0.535      0.004      0.669
 C1   C2 #5      C3    37   37   37    0     118.646    119.977     -1.331      0.026      0.669
 C1   C2 #5      H1    37   37    5    0     120.956    120.571      0.385      0.002      0.563
 C3   C2 #5      H1    37   37    5    0     120.395    120.571     -0.176      0.000      0.563
 C2   C3 #6      C4    37   37   37    0     120.592    119.977      0.615      0.006      0.669
 C2   C3 #6      H2    37   37    5    0     119.759    120.571     -0.812      0.008      0.563
 C4   C3 #6      H2    37   37    5    0     119.645    120.571     -0.926      0.011      0.563
 C3   C4 #7      C5    37   37   37    0     120.484    119.977      0.507      0.004      0.669
 C3   C4 #7      H3    37   37    5    0     119.781    120.571     -0.790      0.008      0.563
 C5   C4 #7      H3    37   37    5    0     119.735    120.571     -0.836      0.009      0.563
 C4   C5 #8      C6    37   37   37    0     118.278    119.977     -1.699      0.043      0.669
 C4   C5 #8      H4    37   37    5    0     120.788    120.571      0.217      0.001      0.563
 C6   C5 #8      H4    37   37    5    0     120.934    120.571      0.363      0.002      0.563
 N1   C6 #9      C1    10   37   37    0     114.057    117.918     -3.861      0.344      1.025
 N1   C6 #9      C5    10   37   37    0     124.455    117.918      6.537      0.916      1.025
 C1   C6 #9      C5    37   37   37    0     121.478    119.977      1.501      0.033      0.669
 N1   C7 #10     O1    10    3    7    0     131.576    127.152      4.424      0.377      0.907
 N1   C7 #10     C8    10    3   20    4      92.930     92.724      0.206      0.001      1.338
 O1   C7 #10     C8     7    3   20    0     135.377    129.492      5.885      0.519      0.713
 C7   C8 #11     C9     3   20   20    4      84.347     88.961     -4.614      0.734      1.524
 C7   C8 #11     C11    3   20    1    0     112.765    114.940     -2.175      0.095      0.906
 C7   C8 #11     C12    3   20    1    0     112.635    114.940     -2.305      0.107      0.906
 C9   C8 #11     C11   20   20    1    0     119.239    113.313      5.926      0.370      0.502
 C9   C8 #11     C12   20   20    1    0     115.839    113.313      2.526      0.069      0.502
 C11  C8 #11     C12    1   20    1    0     109.783    113.131     -3.348      0.237      0.943
 S1   C9 #12     N1    15   20   10    0     105.987    109.525     -3.538      0.329      1.170
 S1   C9 #12     C8    15   20   20    0     116.854    109.793      7.061      1.100      1.058
 S1   C9 #12     C10   15   20    1    0     110.409    111.226     -0.817      0.015      1.035
 N1   C9 #12     C8    10   20   20    4      88.059     87.497      0.562      0.010      1.468
 N1   C9 #12     C10   10   20    1    0     110.856    110.057      0.799      0.015      1.100
 C8   C9 #12     C10   20   20    1    0     121.160    113.313      7.847      0.640      0.502
 C9   C10 #13    H5    20    1    5    0     111.868    111.000      0.868      0.012      0.706
 C9   C10 #13    H6    20    1    5    0     111.954    111.000      0.954      0.014      0.706
 C9   C10 #13    H7    20    1    5    0     110.792    111.000     -0.208      0.001      0.706
 H5   C10 #13    H6     5    1    5    0     106.578    108.836     -2.258      0.059      0.516
 H5   C10 #13    H7     5    1    5    0     107.842    108.836     -0.994      0.011      0.516
 H6   C10 #13    H7     5    1    5    0     107.570    108.836     -1.266      0.018      0.516
 C8   C11 #14    H8    20    1    5    0     110.836    111.000     -0.164      0.000      0.706
 C8   C11 #14    H9    20    1    5    0     112.233    111.000      1.233      0.023      0.706
 C8   C11 #14    H10   20    1    5    0     110.817    111.000     -0.183      0.001      0.706
 H8   C11 #14    H9     5    1    5    0     106.593    108.836     -2.243      0.058      0.516
 H8   C11 #14    H10    5    1    5    0     107.781    108.836     -1.055      0.013      0.516
 H9   C11 #14    H10    5    1    5    0     108.381    108.836     -0.455      0.002      0.516
 C8   C12 #15    H11   20    1    5    0     110.954    111.000     -0.046      0.000      0.706
 C8   C12 #15    H12   20    1    5    0     110.703    111.000     -0.297      0.001      0.706
 C8   C12 #15    H13   20    1    5    0     112.049    111.000      1.049      0.017      0.706
 H11  C12 #15    H12    5    1    5    0     107.961    108.836     -0.875      0.009      0.516
 H11  C12 #15    H13    5    1    5    0     106.836    108.836     -2.000      0.046      0.516
 H12  C12 #15    H13    5    1    5    0     108.156    108.836     -0.680      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.6890


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C9    37   15   20    0      91.122     -4.467      0.013     -0.043      0.300
 C9   S1 #1      C1    20   15   37    0      91.122     -4.467      0.047     -0.158      0.300
 C6   N1 #2      C7    37   10    3    0     118.591     -0.005      0.010      0.000      0.300
 C7   N1 #2      C6     3   10   37    0     118.591     -0.005      0.003      0.000      0.300
 C6   N1 #2      C9    37   10   20    0     115.011     -2.692      0.010     -0.020      0.300
 C9   N1 #2      C6    20   10   37    0     115.011     -2.692      0.031     -0.063      0.300
 C7   N1 #2      C9     3   10   20    4      94.658      1.309      0.003      0.003      0.300
 C9   N1 #2      C7    20   10    3    4      94.658      1.309      0.031      0.031      0.300
 S1   C1 #4      C2    15   37   37    0     126.293      5.256      0.013      0.109      0.650
 C2   C1 #4      S1    37   37   15    0     126.293      5.256      0.012      0.042      0.259
 S1   C1 #4      C6    15   37   37    0     113.119     -7.918      0.013     -0.164      0.650
 C6   C1 #4      S1    37   37   15    0     113.119     -7.918      0.021     -0.108      0.259
 C2   C1 #4      C6    37   37   37    0     120.512      0.535      0.012     -0.007     -0.411
 C6   C1 #4      C2    37   37   37    0     120.512      0.535      0.021     -0.012     -0.411
 C1   C2 #5      C3    37   37   37    0     118.646     -1.331      0.012      0.017     -0.411
 C3   C2 #5      C1    37   37   37    0     118.646     -1.331      0.024      0.033     -0.411
 C1   C2 #5      H1    37   37    5    0     120.956      0.385      0.012      0.003      0.250
 H1   C2 #5      C1     5   37   37    0     120.956      0.385      0.002      0.000      0.279
 C3   C2 #5      H1    37   37    5    0     120.395     -0.176      0.024     -0.003      0.250
 H1   C2 #5      C3     5   37   37    0     120.395     -0.176      0.002      0.000      0.279
 C2   C3 #6      C4    37   37   37    0     120.592      0.615      0.024     -0.015     -0.411
 C4   C3 #6      C2    37   37   37    0     120.592      0.615      0.029     -0.019     -0.411
 C2   C3 #6      H2    37   37    5    0     119.759     -0.812      0.024     -0.012      0.250
 H2   C3 #6      C2     5   37   37    0     119.759     -0.812      0.004     -0.002      0.279
 C4   C3 #6      H2    37   37    5    0     119.645     -0.926      0.029     -0.017      0.250
 H2   C3 #6      C4     5   37   37    0     119.645     -0.926      0.004     -0.003      0.279
 C3   C4 #7      C5    37   37   37    0     120.484      0.507      0.029     -0.015     -0.411
 C5   C4 #7      C3    37   37   37    0     120.484      0.507      0.022     -0.012     -0.411
 C3   C4 #7      H3    37   37    5    0     119.781     -0.790      0.029     -0.014      0.250
 H3   C4 #7      C3     5   37   37    0     119.781     -0.790      0.004     -0.002      0.279
 C5   C4 #7      H3    37   37    5    0     119.735     -0.836      0.022     -0.012      0.250
 H3   C4 #7      C5     5   37   37    0     119.735     -0.836      0.004     -0.002      0.279
 C4   C5 #8      C6    37   37   37    0     118.278     -1.699      0.022      0.039     -0.411
 C6   C5 #8      C4    37   37   37    0     118.278     -1.699      0.013      0.022     -0.411
 C4   C5 #8      H4    37   37    5    0     120.788      0.217      0.022      0.003      0.250
 H4   C5 #8      C4     5   37   37    0     120.788      0.217      0.002      0.000      0.279
 C6   C5 #8      H4    37   37    5    0     120.934      0.363      0.013      0.003      0.250
 H4   C5 #8      C6     5   37   37    0     120.934      0.363      0.002      0.000      0.279
 N1   C6 #9      C1    10   37   37    0     114.057     -3.861      0.010     -0.028      0.300
 C1   C6 #9      N1    37   37   10    0     114.057     -3.861      0.021     -0.061      0.300
 N1   C6 #9      C5    10   37   37    0     124.455      6.537      0.010      0.048      0.300
 C5   C6 #9      N1    37   37   10    0     124.455      6.537      0.013      0.063      0.300
 C1   C6 #9      C5    37   37   37    0     121.478      1.501      0.021     -0.033     -0.411
 C5   C6 #9      C1    37   37   37    0     121.478      1.501      0.013     -0.020     -0.411
 N1   C7 #10     O1    10    3    7    0     131.576      4.424      0.003      0.012      0.353
 O1   C7 #10     N1     7    3   10    0     131.576      4.424     -0.011     -0.096      0.771
 N1   C7 #10     C8    10    3   20    4      92.930      0.206      0.003      0.000      0.300
 C8   C7 #10     N1    20    3   10    4      92.930      0.206      0.029      0.004      0.300
 O1   C7 #10     C8     7    3   20    0     135.377      5.885     -0.011     -0.143      0.865
 C8   C7 #10     O1    20    3    7    0     135.377      5.885      0.029     -0.077     -0.181
 C7   C8 #11     C9     3   20   20    4      84.347     -4.614      0.029     -0.203      0.607
 C9   C8 #11     C7    20   20    3    4      84.347     -4.614      0.048     -0.245      0.437
 C7   C8 #11     C11    3   20    1    0     112.765     -2.175      0.029     -0.047      0.300
 C11  C8 #11     C7     1   20    3    0     112.765     -2.175      0.028     -0.045      0.300
 C7   C8 #11     C12    3   20    1    0     112.635     -2.305      0.029     -0.050      0.300
 C12  C8 #11     C7     1   20    3    0     112.635     -2.305      0.029     -0.050      0.300
 C9   C8 #11     C11   20   20    1    0     119.239      5.926      0.048      0.003      0.004
 C11  C8 #11     C9     1   20   20    0     119.239      5.926      0.028      0.074      0.179
 C9   C8 #11     C12   20   20    1    0     115.839      2.526      0.048      0.001      0.004
 C12  C8 #11     C9     1   20   20    0     115.839      2.526      0.029      0.033      0.179
 C11  C8 #11     C12    1   20    1    0     109.783     -3.348      0.028     -0.070      0.300
 C12  C8 #11     C11    1   20    1    0     109.783     -3.348      0.029     -0.072      0.300
 S1   C9 #12     N1    15   20   10    0     105.987     -3.538      0.047     -0.208      0.500
 N1   C9 #12     S1    10   20   15    0     105.987     -3.538      0.031     -0.083      0.300
 S1   C9 #12     C8    15   20   20    0     116.854      7.061      0.047      0.415      0.500
 C8   C9 #12     S1    20   20   15    0     116.854      7.061      0.048      0.257      0.300
 S1   C9 #12     C10   15   20    1    0     110.409     -0.817      0.047     -0.048      0.500
 C10  C9 #12     S1     1   20   15    0     110.409     -0.817      0.016     -0.010      0.300
 N1   C9 #12     C8    10   20   20    4      88.059      0.562      0.031      0.013      0.300
 C8   C9 #12     N1    20   20   10    4      88.059      0.562      0.048      0.020      0.300
 N1   C9 #12     C10   10   20    1    0     110.856      0.799      0.031      0.019      0.300
 C10  C9 #12     N1     1   20   10    0     110.856      0.799      0.016      0.010      0.300
 C8   C9 #12     C10   20   20    1    0     121.160      7.847      0.048      0.004      0.004
 C10  C9 #12     C8     1   20   20    0     121.160      7.847      0.016      0.058      0.179
 C9   C10 #13    H5    20    1    5    0     111.868      0.868      0.016      0.012      0.327
 H5   C10 #13    C9     5    1   20    0     111.868      0.868      0.004      0.001      0.069
 C9   C10 #13    H6    20    1    5    0     111.954      0.954      0.016      0.013      0.327
 H6   C10 #13    C9     5    1   20    0     111.954      0.954      0.002      0.000      0.069
 C9   C10 #13    H7    20    1    5    0     110.792     -0.208      0.016     -0.003      0.327
 H7   C10 #13    C9     5    1   20    0     110.792     -0.208      0.003      0.000      0.069
 H5   C10 #13    H6     5    1    5    0     106.578     -2.258      0.004     -0.002      0.115
 H6   C10 #13    H5     5    1    5    0     106.578     -2.258      0.002     -0.001      0.115
 H5   C10 #13    H7     5    1    5    0     107.842     -0.994      0.004     -0.001      0.115
 H7   C10 #13    H5     5    1    5    0     107.842     -0.994      0.003     -0.001      0.115
 H6   C10 #13    H7     5    1    5    0     107.570     -1.266      0.002     -0.001      0.115
 H7   C10 #13    H6     5    1    5    0     107.570     -1.266      0.003     -0.001      0.115
 C8   C11 #14    H8    20    1    5    0     110.836     -0.164      0.028     -0.004      0.327
 H8   C11 #14    C8     5    1   20    0     110.836     -0.164      0.003      0.000      0.069
 C8   C11 #14    H9    20    1    5    0     112.233      1.233      0.028      0.028      0.327
 H9   C11 #14    C8     5    1   20    0     112.233      1.233      0.002      0.000      0.069
 C8   C11 #14    H10   20    1    5    0     110.817     -0.183      0.028     -0.004      0.327
 H10  C11 #14    C8     5    1   20    0     110.817     -0.183      0.002      0.000      0.069
 H8   C11 #14    H9     5    1    5    0     106.593     -2.243      0.003     -0.002      0.115
 H9   C11 #14    H8     5    1    5    0     106.593     -2.243      0.002     -0.001      0.115
 H8   C11 #14    H10    5    1    5    0     107.781     -1.055      0.003     -0.001      0.115
 H10  C11 #14    H8     5    1    5    0     107.781     -1.055      0.002     -0.001      0.115
 H9   C11 #14    H10    5    1    5    0     108.381     -0.455      0.002      0.000      0.115
 H10  C11 #14    H9     5    1    5    0     108.381     -0.455      0.002      0.000      0.115
 C8   C12 #15    H11   20    1    5    0     110.954     -0.046      0.029     -0.001      0.327
 H11  C12 #15    C8     5    1   20    0     110.954     -0.046      0.003      0.000      0.069
 C8   C12 #15    H12   20    1    5    0     110.703     -0.297      0.029     -0.007      0.327
 H12  C12 #15    C8     5    1   20    0     110.703     -0.297      0.002      0.000      0.069
 C8   C12 #15    H13   20    1    5    0     112.049      1.049      0.029      0.025      0.327
 H13  C12 #15    C8     5    1   20    0     112.049      1.049      0.002      0.000      0.069
 H11  C12 #15    H12    5    1    5    0     107.961     -0.875      0.003     -0.001      0.115
 H12  C12 #15    H11    5    1    5    0     107.961     -0.875      0.002     -0.001      0.115
 H11  C12 #15    H13    5    1    5    0     106.836     -2.000      0.003     -0.002      0.115
 H13  C12 #15    H11    5    1    5    0     106.836     -2.000      0.002     -0.001      0.115
 H12  C12 #15    H13    5    1    5    0     108.156     -0.680      0.002      0.000      0.115
 H13  C12 #15    H12    5    1    5    0     108.156     -0.680      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9094


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C6   N1   C7   C9 #12        37 10  3 20       -57.859      -1.468     -0.020
 C6   N1   C9   C7 #10        37 10 20  3        55.128      -1.332     -0.020
 C7   N1   C9   C6 #9          3 10 20 37       -48.241      -1.020     -0.020
 S1   C1   C2   C6 #9         15 37 37 37        -2.939       0.005      0.025
 S1   C1   C6   C2 #5         15 37 37 37         2.575       0.004      0.025
 C2   C1   C6   S1 #1         37 37 37 15        -2.749       0.004      0.025
 C1   C2   C3   H1 #16        37 37 37  5         0.629       0.000      0.015
 C1   C2   H1   C3 #6         37 37  5 37        -0.644       0.000      0.015
 C3   C2   H1   C1 #4         37 37  5 37         0.640       0.000      0.015
 C2   C3   C4   H2 #17        37 37 37  5         0.654       0.000      0.015
 C2   C3   H2   C4 #7         37 37  5 37        -0.649       0.000      0.015
 C4   C3   H2   C2 #5         37 37  5 37         0.648       0.000      0.015
 C3   C4   C5   H3 #18        37 37 37  5         0.315       0.000      0.015
 C3   C4   H3   C5 #8         37 37  5 37        -0.313       0.000      0.015
 C5   C4   H3   C3 #6         37 37  5 37         0.313       0.000      0.015
 C4   C5   C6   H4 #19        37 37 37  5         0.137       0.000      0.015
 C4   C5   H4   C6 #9         37 37  5 37        -0.141       0.000      0.015
 C6   C5   H4   C4 #7         37 37  5 37         0.141       0.000      0.015
 N1   C6   C1   C5 #8         10 37 37 37        -0.954       0.001      0.035
 N1   C6   C5   C1 #4         10 37 37 37         1.057       0.001      0.035
 C1   C6   C5   N1 #2         37 37 37 10        -1.022       0.001      0.035
 N1   C7   O1   C8 #11        10  3  7 20        -3.533       0.035      0.129
 N1   C7   C8   O1 #3         10  3 20  7         2.646       0.020      0.129
 O1   C7   C8   N1 #2          7  3 20 10        -3.763       0.040      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -3.7097


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      C2 #5      C3       15  37  37  37     0     176.495     0.026   0.000   7.000   0.000
 S1   C1 #4      C2 #5      H1       15  37  37   5     0      -2.772     0.016   0.000   7.000   0.000
 S1   C1 #4      C6 #9      N1       15  37  37  10     0       2.873     0.018   0.000   7.000   0.000
 S1   C1 #4      C6 #9      C5       15  37  37  37     0    -176.008     0.034   0.000   7.000   0.000
 S1   C9 #12     N1 #2      C6       15  20  10  37     0      -7.768     0.000   0.000   0.000   0.000
 S1   C9 #12     N1 #2      C7       15  20  10   3     0     116.831     0.000   0.000   0.000   0.000
 S1   C9 #12     C8 #11     C7       15  20  20   3     0    -106.445     0.176   0.000   0.000   0.200
 S1   C9 #12     C8 #11     C11      15  20  20   1     0       6.523     0.194   0.000   0.000   0.200
 S1   C9 #12     C8 #11     C12      15  20  20   1     0     141.112     0.145   0.000   0.000   0.200
 S1   C9 #12     C10 #13    H5       15  20   1   5     0      48.871     0.029   0.000   0.000   0.350
 S1   C9 #12     C10 #13    H6       15  20   1   5     0     168.426     0.031   0.000   0.000   0.350
 S1   C9 #12     C10 #13    H7       15  20   1   5     0     -71.495     0.031   0.000   0.000   0.350
 N1   C6 #9      C1 #4      C2       10  37  37  37     0     179.884     0.000   0.000   7.000   0.000
 N1   C6 #9      C5 #8      C4       10  37  37  37     0    -179.936     0.000   0.000   7.000   0.000
 N1   C6 #9      C5 #8      H4       10  37  37   5     0      -0.096     0.000   0.000   7.000   0.000
 N1   C7 #10     C8 #11     C9       10   3  20  20     4      -0.560    -0.300   0.000   0.000  -0.300
 N1   C7 #10     C8 #11     C11      10   3  20   1     0    -119.951    -0.300   0.000   0.000  -0.300
 N1   C7 #10     C8 #11     C12      10   3  20   1     0     115.113    -0.295   0.000   0.000  -0.300
 N1   C9 #12     S1 #1      C1       10  20  15  37     0       7.613     0.323   0.000   0.000   0.336
 N1   C9 #12     C8 #11     C7       10  20  20   3     4       0.516     0.000   0.000   0.000   0.000
 N1   C9 #12     C8 #11     C11      10  20  20   1     0     113.484     0.194   0.000   0.000   0.200
 N1   C9 #12     C8 #11     C12      10  20  20   1     0    -111.926     0.191   0.000   0.000   0.200
 N1   C9 #12     C10 #13    H5       10  20   1   5     0     -68.272     0.016   0.000   0.000   0.350
 N1   C9 #12     C10 #13    H6       10  20   1   5     0      51.283     0.018   0.000   0.000   0.350
 N1   C9 #12     C10 #13    H7       10  20   1   5     0     171.361     0.018   0.000   0.000   0.350
 O1   C7 #10     N1 #2      C6        7   3  10  37     0     -54.033     3.930   0.000   6.000   0.000
 O1   C7 #10     N1 #2      C9        7   3  10  20     0    -175.870     0.031   0.000   6.000   0.000
 O1   C7 #10     C8 #11     C9        7   3  20  20     0     175.672     0.000   0.000   0.000   0.000
 O1   C7 #10     C8 #11     C11       7   3  20   1     0      56.281     0.281   0.000   0.400   0.400
 O1   C7 #10     C8 #11     C12       7   3  20   1     0     -68.654     0.367   0.000   0.400   0.400
 C1   S1 #1      C9 #12     C8       37  15  20  20     0     103.674     0.278   0.000   0.000   0.336
 C1   S1 #1      C9 #12     C10      37  15  20   1     0    -112.502     0.323   0.000   0.000   0.336
 C1   C2 #5      C3 #6      C4       37  37  37  37     0      -0.598     0.001   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H2       37  37  37   5     0    -179.844     0.000   0.000   7.000   0.000
 C1   C6 #9      N1 #2      C7       37  37  10   3     0    -107.291     5.470   0.000   6.000   0.000
 C1   C6 #9      N1 #2      C9       37  37  10  20     0       3.583     0.023   0.000   6.000   0.000
 C1   C6 #9      C5 #8      C4       37  37  37  37     0      -1.175     0.003   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H4       37  37  37   5     0     178.664     0.004   0.000   7.000   0.000
 C2   C1 #4      S1 #1      C9       37  37  15  20     0     176.907     0.004   0.000   1.300   0.000
 C2   C1 #4      C6 #9      C5       37  37  37  37     0       1.003     0.002   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       0.411     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H3       37  37  37   5     0    -179.226     0.001   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  37     0      -0.094     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       0.470     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H4       37  37  37   5     0    -179.370     0.001   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H1       37  37  37   5     0     178.673     0.004   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H2       37  37  37   5     0     179.658     0.000   0.000   7.000   0.000
 C5   C6 #9      N1 #2      C7       37  37  10   3     0      71.551     5.399   0.000   6.000   0.000
 C5   C6 #9      N1 #2      C9       37  37  10  20     0    -177.574     0.011   0.000   6.000   0.000
 C6   N1 #2      C7 #10     C8       37  10   3  20     0     122.429     4.275   0.000   6.000   0.000
 C6   N1 #2      C9 #12     C8       37  10  20  20     0    -125.185     0.000   0.000   0.000   0.000
 C6   N1 #2      C9 #12     C10      37  10  20   1     0     112.056     0.000   0.000   0.000   0.000
 C6   C1 #4      S1 #1      C9       37  37  15  20     0      -6.288     0.016   0.000   1.300   0.000
 C6   C1 #4      C2 #5      H1       37  37  37   5     0    -179.360     0.001   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H3       37  37  37   5     0    -179.892     0.000   0.000   7.000   0.000
 C7   N1 #2      C9 #12     C8        3  10  20  20     4      -0.586     0.000   0.000   0.000   0.000
 C7   N1 #2      C9 #12     C10       3  10  20   1     0    -123.346     0.000   0.000   0.000   0.000
 C7   C8 #11     C9 #12     C10       3  20  20   1     0     113.832     0.195   0.000   0.000   0.200
 C7   C8 #11     C11 #14    H8        3  20   1   5     0     -74.714     0.049   0.000   0.000   0.350
 C7   C8 #11     C11 #14    H9        3  20   1   5     0      44.342     0.056   0.000   0.000   0.350
 C7   C8 #11     C11 #14    H10       3  20   1   5     0     165.665     0.047   0.000   0.000   0.350
 C7   C8 #11     C12 #15    H11       3  20   1   5     0      74.572     0.049   0.000   0.000   0.350
 C7   C8 #11     C12 #15    H12       3  20   1   5     0    -165.579     0.048   0.000   0.000   0.350
 C7   C8 #11     C12 #15    H13       3  20   1   5     0     -44.750     0.053   0.000   0.000   0.350
 C8   C7 #10     N1 #2      C9       20   3  10  20     4       0.592     0.001   0.000   6.000   0.000
 C8   C9 #12     C10 #13    H5       20  20   1   5     0    -169.109     0.029   0.000   0.000   0.361
 C8   C9 #12     C10 #13    H6       20  20   1   5     0     -49.554     0.026   0.000   0.000   0.361
 C8   C9 #12     C10 #13    H7       20  20   1   5     0      70.524     0.027   0.000   0.000   0.361
 C9   C8 #11     C11 #14    H8       20  20   1   5     0    -171.172     0.019   0.000   0.000   0.361
 C9   C8 #11     C11 #14    H9       20  20   1   5     0     -52.117     0.015   0.000   0.000   0.361
 C9   C8 #11     C11 #14    H10      20  20   1   5     0      69.207     0.021   0.000   0.000   0.361
 C9   C8 #11     C12 #15    H11      20  20   1   5     0     169.353     0.027   0.000   0.000   0.361
 C9   C8 #11     C12 #15    H12      20  20   1   5     0     -70.798     0.028   0.000   0.000   0.361
 C9   C8 #11     C12 #15    H13      20  20   1   5     0      50.030     0.024   0.000   0.000   0.361
 C10  C9 #12     C8 #11     C11       1  20  20   1     0    -133.201     0.177   0.000   0.000   0.200
 C10  C9 #12     C8 #11     C12       1  20  20   1     0       1.389     0.200   0.000   0.000   0.200
 C11  C8 #11     C12 #15    H11       1  20   1   5     0     -51.977     0.015   0.000   0.000   0.350
 C11  C8 #11     C12 #15    H12       1  20   1   5     0      67.872     0.015   0.000   0.000   0.350
 C11  C8 #11     C12 #15    H13       1  20   1   5     0    -171.300     0.018   0.000   0.000   0.350
 C12  C8 #11     C11 #14    H8        1  20   1   5     0      51.762     0.016   0.000   0.000   0.350
 C12  C8 #11     C11 #14    H9        1  20   1   5     0     170.817     0.020   0.000   0.000   0.350
 C12  C8 #11     C11 #14    H10       1  20   1   5     0     -67.859     0.015   0.000   0.000   0.350
 H1   C2 #5      C3 #6      H2        5  37  37   5     0      -0.573     0.001   0.000   7.000   0.000
 H2   C3 #6      C4 #7      H3        5  37  37   5     0       0.021     0.000   0.000   7.000   0.000
 H3   C4 #7      C5 #8      H4        5  37  37   5     0       0.268     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    22.1782


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.813    22.203    53.768   -31.565   -23.773     0.757

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S1 #1       4.504   -0.083    0.027   -0.110   13.237  4.040  0.113 
 C1 #4      O1 #3       4.094   -0.057    0.034   -0.091   -4.636  3.916  0.061 
 C2 #5      N1 #2       3.643   -0.015    0.258   -0.273    4.066  4.055  0.068 
 C3 #6      S1 #1       4.091   -0.121    0.241   -0.363    2.874  4.286  0.134 
 C3 #6      N1 #2       4.165   -0.066    0.048   -0.114    4.751  4.055  0.068 
 C4 #7      S1 #1       4.544   -0.120    0.063   -0.182    3.453  4.286  0.134 
 C4 #7      N1 #2       3.713   -0.036    0.205   -0.241    3.991  4.055  0.068 
 C4 #7      C1 #4       2.777    4.211    6.139   -1.928   -1.341  4.193  0.068 
 C5 #8      S1 #1       3.983   -0.095    0.336   -0.431    2.950  4.286  0.134 
 C5 #8      O1 #3       3.318    0.104    0.462   -0.358    8.430  3.916  0.061 
 C5 #8      C2 #5       2.823    3.587    5.325   -1.737    1.950  4.193  0.068 
 C6 #9      O1 #3       3.023    0.636    1.287   -0.651   -5.405  3.916  0.061 
 C6 #9      C3 #6       2.765    4.388    6.369   -1.982   -1.553  4.193  0.068 
 C7 #10     S1 #1       3.432    0.514    1.471   -0.957  -13.143  4.198  0.129 
 C7 #10     C1 #4       3.302    0.346    0.888   -0.542    4.352  4.095  0.067 
 C7 #10     C2 #5       4.536   -0.051    0.018   -0.068   -6.267  4.095  0.067 
 C7 #10     C4 #7       4.428   -0.056    0.024   -0.080   -6.419  4.095  0.067 
 C7 #10     C5 #8       3.160    0.703    1.421   -0.718   -6.715  4.095  0.067 
 C8 #11     C1 #4       3.626   -0.001    0.284   -0.285    0.364  4.075  0.067 
 C8 #11     C5 #8       4.370   -0.057    0.027   -0.084   -0.597  4.075  0.067 
 C8 #11     C6 #9       3.243    0.433    1.019   -0.586    0.469  4.075  0.067 
 C9 #12     O1 #3       3.312    0.010    0.307   -0.297  -18.664  3.747  0.067 
 C9 #12     C2 #5       3.981   -0.065    0.089   -0.155   -4.096  4.075  0.067 
 C9 #12     C5 #8       3.761   -0.042    0.182   -0.225   -4.333  4.075  0.067 
 C10 #13    C1 #4       3.613    0.005    0.297   -0.292    0.000  4.075  0.067 
 C10 #13    C5 #8       4.654   -0.044    0.012   -0.056    0.000  4.075  0.067 
 C10 #13    C6 #9       3.446    0.121    0.517   -0.396    0.000  4.075  0.067 
 C10 #13    C7 #10      3.256    0.241    0.725   -0.484    0.000  3.961  0.068 
 C11 #14    S1 #1       3.188    1.588    3.069   -1.481    0.000  4.180  0.128 
 C11 #14    N1 #2       3.277    0.164    0.607   -0.443    0.000  3.914  0.070 
 C11 #14    O1 #3       3.235    0.060    0.406   -0.346    0.000  3.747  0.067 
 C11 #14    C1 #4       4.027   -0.066    0.077   -0.144    0.000  4.075  0.067 
 C11 #14    C6 #9       3.987   -0.066    0.088   -0.153    0.000  4.075  0.067 
 C11 #14    C10 #13     3.940   -0.068    0.067   -0.135    0.000  3.938  0.068 
 C12 #15    S1 #1       4.218   -0.127    0.114   -0.242    0.000  4.180  0.128 
 C12 #15    N1 #2       3.232    0.226    0.711   -0.485    0.000  3.914  0.070 
 C12 #15    O1 #3       3.303    0.015    0.317   -0.302    0.000  3.747  0.067 
 C12 #15    C6 #9       4.548   -0.049    0.016   -0.065    0.000  4.075  0.067 
 C12 #15    C10 #13     3.030    0.742    1.483   -0.741    0.000  3.938  0.068 
 H1 #16     S1 #1       3.039    0.452    0.922   -0.470   -3.852  3.929  0.044 
 H1 #16     C4 #7       3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H1 #16     C5 #8       3.909   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H1 #16     C6 #9       3.404   -0.005    0.095   -0.099    1.265  3.793  0.025 
 H2 #17     C1 #4       3.383   -0.002    0.102   -0.104    1.105  3.793  0.025 
 H2 #17     C5 #8       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #17     C6 #9       3.853   -0.024    0.020   -0.044    1.493  3.793  0.025 
 H2 #17     H1 #16      2.487    0.050    0.187   -0.137    2.208  2.970  0.022 
 H3 #18     C1 #4       3.865   -0.024    0.019   -0.043    1.291  3.793  0.025 
 H3 #18     C2 #5       3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H3 #18     C6 #9       3.378   -0.001    0.104   -0.104    1.275  3.793  0.025 
 H3 #18     H2 #17      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H4 #19     N1 #2       2.749    0.313    0.633   -0.319   -5.366  3.563  0.030 
 H4 #19     O1 #3       3.036   -0.024    0.096   -0.120   -9.201  3.280  0.036 
 H4 #19     C1 #4       3.412   -0.006    0.092   -0.098    1.095  3.793  0.025 
 H4 #19     C2 #5       3.909   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H4 #19     C3 #6       3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H4 #19     C7 #10      3.177    0.013    0.144   -0.132    8.907  3.633  0.027 
 H4 #19     H3 #18      2.492    0.048    0.183   -0.135    2.205  2.970  0.022 
 H5 #20     S1 #1       2.901    0.846    1.480   -0.633    0.000  3.929  0.044 
 H5 #20     N1 #2       2.822    0.209    0.479   -0.270    0.000  3.563  0.030 
 H5 #20     C1 #4       3.460   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H5 #20     C6 #9       3.423   -0.008    0.088   -0.096    0.000  3.793  0.025 
 H5 #20     C7 #10      3.914   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H5 #20     C8 #11      3.615   -0.028    0.026   -0.055    0.000  3.599  0.028 
 H6 #21     S1 #1       3.775   -0.042    0.074   -0.116    0.000  3.929  0.044 
 H6 #21     N1 #2       2.692    0.421    0.786   -0.366    0.000  3.563  0.030 
 H6 #21     C6 #9       3.861   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H6 #21     C7 #10      3.274   -0.008    0.101   -0.108    0.000  3.633  0.027 
 H6 #21     C8 #11      2.933    0.119    0.331   -0.212    0.000  3.599  0.028 
 H6 #21     C12 #15     2.844    0.205    0.463   -0.259    0.000  3.599  0.028 
 H7 #22     S1 #1       3.088    0.354    0.779   -0.424    0.000  3.929  0.044 
 H7 #22     N1 #2       3.427   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H7 #22     C8 #11      3.060    0.043    0.205   -0.161    0.000  3.599  0.028 
 H7 #22     C12 #15     3.133    0.017    0.155   -0.138    0.000  3.599  0.028 
 H8 #23     S1 #1       4.267   -0.037    0.015   -0.052    0.000  3.929  0.044 
 H8 #23     O1 #3       3.248   -0.036    0.041   -0.077    0.000  3.280  0.036 
 H8 #23     C7 #10      2.952    0.123    0.335   -0.211    0.000  3.633  0.027 
 H8 #23     C9 #12      3.600   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H8 #23     C12 #15     2.694    0.449    0.816   -0.366    0.000  3.599  0.028 
 H9 #24     S1 #1       2.912    0.809    1.428   -0.619    0.000  3.929  0.044 
 H9 #24     N1 #2       3.283   -0.018    0.083   -0.101    0.000  3.563  0.030 
 H9 #24     O1 #3       3.294   -0.036    0.034   -0.070    0.000  3.280  0.036 
 H9 #24     C1 #4       3.467   -0.013    0.076   -0.088    0.000  3.793  0.025 
 H9 #24     C6 #9       3.597   -0.021    0.048   -0.069    0.000  3.793  0.025 
 H9 #24     C7 #10      2.740    0.397    0.738   -0.341    0.000  3.633  0.027 
 H9 #24     C9 #12      2.928    0.123    0.337   -0.214    0.000  3.599  0.028 
 H9 #24     C12 #15     3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H10 #25    S1 #1       3.255    0.135    0.437   -0.303    0.000  3.929  0.044 
 H10 #25    C7 #10      3.512   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H10 #25    C9 #12      3.029    0.058    0.230   -0.172    0.000  3.599  0.028 
 H10 #25    C12 #15     2.823    0.231    0.503   -0.272    0.000  3.599  0.028 
 H11 #26    O1 #3       3.313   -0.036    0.032   -0.068    0.000  3.280  0.036 
 H11 #26    C7 #10      2.951    0.124    0.336   -0.212    0.000  3.633  0.027 
 H11 #26    C9 #12      3.567   -0.028    0.031   -0.060    0.000  3.599  0.028 
 H11 #26    C11 #14     2.697    0.441    0.804   -0.363    0.000  3.599  0.028 
 H11 #26    H8 #23      2.419    0.092    0.256   -0.163    0.000  2.970  0.022 
 H11 #26    H10 #25     3.111   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H12 #27    S1 #1       4.334   -0.034    0.012   -0.047    0.000  3.929  0.044 
 H12 #27    C7 #10      3.511   -0.026    0.042   -0.069    0.000  3.633  0.027 
 H12 #27    C9 #12      2.982    0.084    0.275   -0.191    0.000  3.599  0.028 
 H12 #27    C10 #13     3.096    0.029    0.179   -0.150    0.000  3.599  0.028 
 H12 #27    C11 #14     2.821    0.233    0.505   -0.272    0.000  3.599  0.028 
 H12 #27    H6 #21      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H12 #27    H7 #22      2.805   -0.018    0.044   -0.063    0.000  2.970  0.022 
 H12 #27    H8 #23      3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H12 #27    H10 #25     2.698   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H13 #28    N1 #2       3.201   -0.006    0.113   -0.120    0.000  3.563  0.030 
 H13 #28    O1 #3       3.412   -0.034    0.022   -0.056    0.000  3.280  0.036 
 H13 #28    C7 #10      2.738    0.402    0.744   -0.343    0.000  3.633  0.027 
 H13 #28    C9 #12      2.847    0.201    0.458   -0.257    0.000  3.599  0.028 
 H13 #28    C10 #13     2.840    0.210    0.471   -0.261    0.000  3.599  0.028 
 H13 #28    C11 #14     3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H13 #28    H6 #21      2.270    0.260    0.506   -0.246    0.000  2.970  0.022 
 H13 #28    H7 #22      3.108   -0.020    0.012   -0.032    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAMCUW

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          10
      PI PAIR ON SP2-N          13
 SUBRING  1 has  6 PI electrons

 RING  3 HAS   1 SUBRINGS
       PI PAIR ON O OR S          17
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    BR2 #2       13    C1 #3        22    C2 #4        22
 C3 #5        22    C4 #6         2    C5 #7         2    C6 #8         3
 O1 #9         7    N1 #10       10    C7 #11        3    O2 #12        7
 N2 #13       10    C8 #14        1    O3 #15        6    C9 #16        1
 O4 #17        6    C10 #18       1    O5 #19        6    C11 #20       1
 C12 #21       1    H1 #22        5    H2 #23        5    H3 #24        5
 H4 #25       28    H5 #26        5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30       21    H10 #31       5    H11 #32       5
 H12 #33       5    H13 #34       5    H14 #35      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     BR2 #2      BR     C1 #3       CR3R   C2 #4       CR3R
 C3 #5       CR3R   C4 #6       C=C    C5 #7       C=C    C6 #8       C=ON
 O1 #9       O=CN   N1 #10      NC=O   C7 #11      CONN   O2 #12      O=CN
 N2 #13      NC=O   C8 #14      CR     O3 #15      OR     C9 #16      CR  
 O4 #17      OR     C10 #18     CR     O5 #19      OR     C11 #20     CR  
 C12 #21     CR     H1 #22      HC     H2 #23      HC     H3 #24      HC  
 H4 #25      HNCO   H5 #26      HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HOR    H10 #31     HC     H11 #32     HC  
 H12 #33     HC     H13 #34     HC     H14 #35     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.143    BR2 #2    -0.143    C1 #3      0.286    C2 #4     -0.200
 C3 #5     -0.060    C4 #6     -0.041    C5 #7     -0.026    C6 #8      0.616
 O1 #9     -0.570    N1 #10    -0.490    C7 #11     0.690    O2 #12    -0.570
 N2 #13    -0.469    C8 #14     0.280    O3 #15    -0.680    C9 #16     0.280
 O4 #17    -0.560    C10 #18    0.280    O5 #19    -0.680    C11 #20    0.000
 C12 #21    0.580    H1 #22     0.100    H2 #23     0.100    H3 #24     0.100
 H4 #25     0.370    H5 #26     0.000    H6 #27     0.150    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.400    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    BR2 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 O1 #9      0.000    N1 #10     0.000    C7 #11     0.000    O2 #12     0.000
 N2 #13     0.000    C8 #14     0.000    O3 #15     0.000    C9 #16     0.000
 O4 #17     0.000    C10 #18    0.000    O5 #19     0.000    C11 #20    0.000
 C12 #21    0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -45.49517
 
 Bond Stretching          2.21564
 Angle Bending            9.03210
 Out-of-Plane Bending    -0.18597
 Stretch-Bend             0.16878
 Bond Torsion
     Rotatable Bonds      1.41575
     Ring Bonds          14.88555
     Total Torsion       16.30130
 Nonbonded
     vdW Repulsion       63.93101
     vdW Attraction     -40.26048
     Net vdW             23.67052
 Electrostatic          -96.69754
 
     RMS gradient =  1.68E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C1 #3         13   22     0      1.909    1.902    0.007     0.009     2.928
 BR2 #2     C1 #3         13   22     0      1.911    1.902    0.009     0.018     2.928
 C1 #3      C2 #4         22   22     0      1.505    1.499    0.006     0.010     3.969
 C1 #3      C3 #5         22   22     0      1.512    1.499    0.013     0.047     3.969
 C2 #4      C3 #5         22   22     0      1.508    1.499    0.009     0.021     3.969
 C2 #4      H1 #22        22    5     0      1.084    1.082    0.002     0.002     5.191
 C2 #4      H2 #23        22    5     0      1.085    1.082    0.003     0.002     5.191
 C3 #5      C5 #7         22    2     0      1.477    1.448    0.029     0.285     4.926
 C3 #5      H3 #24        22    5     0      1.087    1.082    0.005     0.010     5.191
 C4 #6      C5 #7          2    2     0      1.343    1.333    0.010     0.070     9.505
 C4 #6      N2 #13         2   10     0      1.382    1.362    0.020     0.169     6.329
 C4 #6      H6 #27         2    5     0      1.087    1.083    0.004     0.005     5.170
 C5 #7      C6 #8          2    3     1      1.496    1.468    0.028     0.247     4.565
 C6 #8      O1 #9          3    7     0      1.228    1.222    0.006     0.031    12.950
 C6 #8      N1 #10         3   10     0      1.362    1.369   -0.007     0.019     5.829
 N1 #10     C7 #11        10    3     0      1.366    1.369   -0.003     0.003     5.829
 N1 #10     H4 #25        10   28     0      1.008    1.015   -0.007     0.026     6.663
 C7 #11     O2 #12         3    7     0      1.229    1.222    0.007     0.046    12.950
 C7 #11     N2 #13         3   10     0      1.384    1.369    0.015     0.097     5.829
 N2 #13     C12 #21       10    1     0      1.459    1.436    0.023     0.169     4.664
 C8 #14     O3 #15         1    6     0      1.427    1.418    0.009     0.029     5.047
 C8 #14     C9 #16         1    1     0      1.533    1.508    0.025     0.179     4.258
 C8 #14     H12 #33        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     H13 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 O3 #15     H14 #35        6   21     0      0.974    0.972    0.002     0.002     7.794
 C9 #16     O4 #17         1    6     0      1.448    1.418    0.030     0.300     5.047
 C9 #16     C10 #18        1    1     0      1.531    1.508    0.023     0.151     4.258
 C9 #16     H7 #28         1    5     0      1.096    1.093    0.003     0.003     4.766
 O4 #17     C12 #21        6    1     0      1.437    1.418    0.019     0.130     5.047
 C10 #18    O5 #19         1    6     0      1.431    1.418    0.013     0.064     5.047
 C10 #18    C11 #20        1    1     0      1.508    1.508    0.000     0.000     4.258
 C10 #18    H8 #29         1    5     0      1.094    1.093    0.001     0.000     4.766
 O5 #19     H9 #30         6   21     0      0.974    0.972    0.002     0.002     7.794
 C11 #20    C12 #21        1    1     0      1.522    1.508    0.014     0.055     4.258
 C11 #20    H10 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #20    H11 #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #21    H5 #26         1    5     0      1.098    1.093    0.005     0.008     4.766

      TOTAL BOND STRAIN ENERGY =     2.2156


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 BR1  C1 #3      BR2   13   22   13    0     112.276    113.473     -1.197      0.034      1.085
 BR1  C1 #3      C2    13   22   22    0     116.859    117.606     -0.747      0.011      0.908
 BR1  C1 #3      C3    13   22   22    0     122.468    117.606      4.862      0.455      0.908
 BR2  C1 #3      C2    13   22   22    0     117.689    117.606      0.083      0.000      0.908
 BR2  C1 #3      C3    13   22   22    0     118.057    117.606      0.451      0.004      0.908
 C2   C1 #3      C3    22   22   22    3      59.962     60.000     -0.038      0.000      0.171
 C1   C2 #4      C3    22   22   22    3      60.250     60.000      0.250      0.000      0.171
 C1   C2 #4      H1    22   22    5    0     118.246    117.875      0.371      0.002      0.583
 C1   C2 #4      H2    22   22    5    0     118.628    117.875      0.753      0.007      0.583
 C3   C2 #4      H1    22   22    5    0     119.669    117.875      1.794      0.041      0.583
 C3   C2 #4      H2    22   22    5    0     117.615    117.875     -0.260      0.001      0.583
 H1   C2 #4      H2     5   22    5    0     112.943    114.938     -1.995      0.021      0.242
 C1   C3 #5      C2    22   22   22    3      59.788     60.000     -0.212      0.000      0.171
 C1   C3 #5      C5    22   22    2    0     120.767    118.260      2.507      0.119      0.880
 C1   C3 #5      H3    22   22    5    0     116.800    117.875     -1.075      0.015      0.583
 C2   C3 #5      C5    22   22    2    0     121.250    118.260      2.990      0.169      0.880
 C2   C3 #5      H3    22   22    5    0     116.573    117.875     -1.302      0.022      0.583
 C5   C3 #5      H3     2   22    5    0     112.342    115.869     -3.527      0.160      0.573
 C5   C4 #6      N2     2    2   10    0     123.871    120.828      3.043      0.199      1.003
 C5   C4 #6      H6     2    2    5    0     120.083    121.004     -0.921      0.010      0.535
 N2   C4 #6      H6    10    2    5    0     116.045    114.859      1.186      0.020      0.667
 C3   C5 #7      C4    22    2    2    0     124.686    126.820     -2.134      0.082      0.809
 C3   C5 #7      C6    22    2    3    1     119.683    123.510     -3.827      0.269      0.816
 C4   C5 #7      C6     2    2    3    1     115.551    111.297      4.254      0.210      0.545
 C5   C6 #8      O1     2    3    7    1     121.107    122.623     -1.516      0.048      0.936
 C5   C6 #8      N1     2    3   10    1     117.118    111.721      5.397      0.640      1.042
 O1   C6 #8      N1     7    3   10    0     121.761    127.152     -5.391      0.600      0.907
 C6   N1 #10     C7     3   10    3    0     125.677    120.274      5.403      0.437      0.709
 C6   N1 #10     H4     3   10   28    0     116.842    120.277     -3.435      0.152      0.575
 C7   N1 #10     H4     3   10   28    0     116.501    120.277     -3.776      0.184      0.575
 N1   C7 #11     O2    10    3    7    0     120.215    127.152     -6.937      1.003      0.907
 N1   C7 #11     N2    10    3   10    0     115.500    114.923      0.577      0.012      1.612
 O2   C7 #11     N2     7    3   10    0     124.272    127.152     -2.880      0.168      0.907
 C4   N2 #13     C7     2   10    3    0     121.629    120.703      0.926      0.019      1.000
 C4   N2 #13     C12    2   10    1    0     121.043    118.916      2.127      0.098      1.004
 C7   N2 #13     C12    3   10    1    0     117.140    119.600     -2.460      0.111      0.821
 O3   C8 #14     C9     6    1    1    0     111.770    108.133      3.637      0.280      0.992
 O3   C8 #14     H12    6    1    5    0     107.920    108.577     -0.657      0.007      0.781
 O3   C8 #14     H13    6    1    5    0     107.583    108.577     -0.994      0.017      0.781
 C9   C8 #14     H12    1    1    5    0     110.209    110.549     -0.340      0.002      0.636
 C9   C8 #14     H13    1    1    5    0     110.102    110.549     -0.447      0.003      0.636
 H12  C8 #14     H13    5    1    5    0     109.171    108.836      0.335      0.001      0.516
 C8   O3 #15     H14    1    6   21    0     106.716    106.503      0.213      0.001      0.793
 C8   C9 #16     O4     1    1    6    0     108.512    108.133      0.379      0.003      0.992
 C8   C9 #16     C10    1    1    1    0     113.513    109.608      3.905      0.277      0.851
 C8   C9 #16     H7     1    1    5    0     108.873    110.549     -1.676      0.040      0.636
 O4   C9 #16     C10    6    1    1    0     107.312    108.133     -0.821      0.015      0.992
 O4   C9 #16     H7     6    1    5    0     106.903    108.577     -1.674      0.049      0.781
 C10  C9 #16     H7     1    1    5    0     111.469    110.549      0.920      0.012      0.636
 C9   O4 #17     C12    1    6    1    0     108.026    106.926      1.100      0.032      1.197
 C9   C10 #18    O5     1    1    6    0     109.474    108.133      1.341      0.039      0.992
 C9   C10 #18    C11    1    1    1    0     103.657    109.608     -5.951      0.688      0.851
 C9   C10 #18    H8     1    1    5    0     113.476    110.549      2.927      0.117      0.636
 O5   C10 #18    C11    6    1    1    0     109.010    108.133      0.877      0.017      0.992
 O5   C10 #18    H8     6    1    5    0     107.345    108.577     -1.232      0.026      0.781
 C11  C10 #18    H8     1    1    5    0     113.780    110.549      3.231      0.142      0.636
 C10  O5 #19     H9     1    6   21    0     107.702    106.503      1.199      0.025      0.793
 C10  C11 #20    C12    1    1    1    0     101.737    109.608     -7.871      1.219      0.851
 C10  C11 #20    H10    1    1    5    0     114.195    110.549      3.646      0.181      0.636
 C10  C11 #20    H11    1    1    5    0     110.198    110.549     -0.351      0.002      0.636
 C12  C11 #20    H10    1    1    5    0     111.773    110.549      1.224      0.021      0.636
 C12  C11 #20    H11    1    1    5    0     110.762    110.549      0.213      0.001      0.636
 H10  C11 #20    H11    5    1    5    0     108.107    108.836     -0.729      0.006      0.516
 N2   C12 #21    O4    10    1    6    0     111.109    108.568      2.541      0.199      1.432
 N2   C12 #21    C11   10    1    1    0     112.717    109.960      2.757      0.172      1.050
 N2   C12 #21    H5    10    1    5    0     108.986    107.646      1.340      0.029      0.740
 O4   C12 #21    C11    6    1    1    0     107.020    108.133     -1.113      0.027      0.992
 O4   C12 #21    H5     6    1    5    0     106.730    108.577     -1.847      0.059      0.781
 C11  C12 #21    H5     1    1    5    0     110.100    110.549     -0.449      0.003      0.636

     TOTAL ANGLE STRAIN ENERGY =     9.0321


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 BR1  C1 #3      BR2   13   22   13    0     112.276     -1.197      0.007     -0.010      0.500
 BR2  C1 #3      BR1   13   22   13    0     112.276     -1.197      0.009     -0.014      0.500
 BR1  C1 #3      C2    13   22   22    0     116.859     -0.747      0.007     -0.006      0.500
 C2   C1 #3      BR1   22   22   13    0     116.859     -0.747      0.006     -0.003      0.300
 BR1  C1 #3      C3    13   22   22    0     122.468      4.862      0.007      0.041      0.500
 C3   C1 #3      BR1   22   22   13    0     122.468      4.862      0.013      0.048      0.300
 BR2  C1 #3      C2    13   22   22    0     117.689      0.083      0.009      0.001      0.500
 C2   C1 #3      BR2   22   22   13    0     117.689      0.083      0.006      0.000      0.300
 BR2  C1 #3      C3    13   22   22    0     118.057      0.451      0.009      0.005      0.500
 C3   C1 #3      BR2   22   22   13    0     118.057      0.451      0.013      0.004      0.300
 C1   C2 #4      H1    22   22    5    0     118.246      0.371      0.006      0.001      0.108
 H1   C2 #4      C1     5   22   22    0     118.246      0.371      0.002      0.000      0.181
 C1   C2 #4      H2    22   22    5    0     118.628      0.753      0.006      0.001      0.108
 H2   C2 #4      C1     5   22   22    0     118.628      0.753      0.003      0.001      0.181
 C3   C2 #4      H1    22   22    5    0     119.669      1.794      0.009      0.004      0.108
 H1   C2 #4      C3     5   22   22    0     119.669      1.794      0.002      0.002      0.181
 C3   C2 #4      H2    22   22    5    0     117.615     -0.260      0.009     -0.001      0.108
 H2   C2 #4      C3     5   22   22    0     117.615     -0.260      0.003      0.000      0.181
 H1   C2 #4      H2     5   22    5    0     112.943     -1.995      0.002     -0.003      0.254
 H2   C2 #4      H1     5   22    5    0     112.943     -1.995      0.003     -0.003      0.254
 C1   C3 #5      C5    22   22    2    0     120.767      2.507      0.013      0.025      0.300
 C5   C3 #5      C1     2   22   22    0     120.767      2.507      0.029      0.055      0.300
 C1   C3 #5      H3    22   22    5    0     116.800     -1.075      0.013     -0.004      0.108
 H3   C3 #5      C1     5   22   22    0     116.800     -1.075      0.005     -0.002      0.181
 C2   C3 #5      C5    22   22    2    0     121.250      2.990      0.009      0.020      0.300
 C5   C3 #5      C2     2   22   22    0     121.250      2.990      0.029      0.066      0.300
 C2   C3 #5      H3    22   22    5    0     116.573     -1.302      0.009     -0.003      0.108
 H3   C3 #5      C2     5   22   22    0     116.573     -1.302      0.005     -0.003      0.181
 C5   C3 #5      H3     2   22    5    0     112.342     -3.527      0.029     -0.078      0.300
 H3   C3 #5      C5     5   22    2    0     112.342     -3.527      0.005     -0.005      0.100
 C5   C4 #6      N2     2    2   10    0     123.871      3.043      0.010      0.023      0.300
 N2   C4 #6      C5    10    2    2    0     123.871      3.043      0.020      0.045      0.300
 C5   C4 #6      H6     2    2    5    0     120.083     -0.921      0.010     -0.005      0.207
 H6   C4 #6      C5     5    2    2    0     120.083     -0.921      0.004     -0.001      0.157
 N2   C4 #6      H6    10    2    5    0     116.045      1.186      0.020      0.018      0.300
 H6   C4 #6      N2     5    2   10    0     116.045      1.186      0.004      0.001      0.100
 C3   C5 #7      C4    22    2    2    0     124.686     -2.134      0.029     -0.047      0.300
 C4   C5 #7      C3     2    2   22    0     124.686     -2.134      0.010     -0.016      0.300
 C3   C5 #7      C6    22    2    3    1     119.683     -3.827      0.029     -0.084      0.300
 C6   C5 #7      C3     3    2   22    1     119.683     -3.827      0.028     -0.081      0.300
 C4   C5 #7      C6     2    2    3    2     115.551      4.254      0.010      0.017      0.155
 C6   C5 #7      C4     3    2    2    2     115.551      4.254      0.028      0.034      0.112
 C5   C6 #8      O1     2    3    7    1     121.107     -1.516      0.028     -0.023      0.214
 O1   C6 #8      C5     7    3    2    1     121.107     -1.516      0.006     -0.018      0.794
 C5   C6 #8      N1     2    3   10    1     117.118      5.397      0.028      0.114      0.298
 N1   C6 #8      C5    10    3    2    1     117.118      5.397     -0.007     -0.054      0.600
 O1   C6 #8      N1     7    3   10    0     121.761     -5.391      0.006     -0.061      0.771
 N1   C6 #8      O1    10    3    7    0     121.761     -5.391     -0.007      0.032      0.353
 C6   N1 #10     C7     3   10    3    0     125.677      5.403     -0.007      0.020     -0.219
 C7   N1 #10     C6     3   10    3    0     125.677      5.403     -0.003      0.007     -0.219
 C6   N1 #10     H4     3   10   28    0     116.842     -3.435     -0.007      0.008      0.137
 H4   N1 #10     C6    28   10    3    0     116.842     -3.435     -0.007      0.004      0.066
 C7   N1 #10     H4     3   10   28    0     116.501     -3.776     -0.003      0.003      0.137
 H4   N1 #10     C7    28   10    3    0     116.501     -3.776     -0.007      0.005      0.066
 N1   C7 #11     O2    10    3    7    0     120.215     -6.937     -0.003      0.015      0.353
 O2   C7 #11     N1     7    3   10    0     120.215     -6.937      0.007     -0.095      0.771
 N1   C7 #11     N2    10    3   10    0     115.500      0.577     -0.003     -0.004      1.050
 N2   C7 #11     N1    10    3   10    0     115.500      0.577      0.015      0.024      1.050
 O2   C7 #11     N2     7    3   10    0     124.272     -2.880      0.007     -0.039      0.771
 N2   C7 #11     O2    10    3    7    0     124.272     -2.880      0.015     -0.039      0.353
 C4   N2 #13     C7     2   10    3    0     121.629      0.926      0.020      0.014      0.300
 C7   N2 #13     C4     3   10    2    0     121.629      0.926      0.015      0.011      0.300
 C4   N2 #13     C12    2   10    1    0     121.043      2.127      0.020      0.031      0.300
 C12  N2 #13     C4     1   10    2    0     121.043      2.127      0.023      0.037      0.300
 C7   N2 #13     C12    3   10    1    0     117.140     -2.460      0.015     -0.032      0.340
 C12  N2 #13     C7     1   10    3    0     117.140     -2.460      0.023      0.003     -0.021
 O3   C8 #14     C9     6    1    1    0     111.770      3.637      0.009      0.034      0.417
 C9   C8 #14     O3     1    1    6    0     111.770      3.637      0.025      0.039      0.173
 O3   C8 #14     H12    6    1    5    0     107.920     -0.657      0.009     -0.006      0.436
 H12  C8 #14     O3     5    1    6    0     107.920     -0.657      0.002      0.000      0.013
 O3   C8 #14     H13    6    1    5    0     107.583     -0.994      0.009     -0.010      0.436
 H13  C8 #14     O3     5    1    6    0     107.583     -0.994      0.002      0.000      0.013
 C9   C8 #14     H12    1    1    5    0     110.209     -0.340      0.025     -0.005      0.227
 H12  C8 #14     C9     5    1    1    0     110.209     -0.340      0.002      0.000      0.070
 C9   C8 #14     H13    1    1    5    0     110.102     -0.447      0.025     -0.006      0.227
 H13  C8 #14     C9     5    1    1    0     110.102     -0.447      0.002      0.000      0.070
 H12  C8 #14     H13    5    1    5    0     109.171      0.335      0.002      0.000      0.115
 H13  C8 #14     H12    5    1    5    0     109.171      0.335      0.002      0.000      0.115
 C8   O3 #15     H14    1    6   21    0     106.716      0.213      0.009      0.001      0.256
 H14  O3 #15     C8    21    6    1    0     106.716      0.213      0.002      0.000      0.143
 C8   C9 #16     O4     1    1    6    0     108.512      0.379      0.025      0.004      0.173
 O4   C9 #16     C8     6    1    1    0     108.512      0.379      0.030      0.012      0.417
 C8   C9 #16     C10    1    1    1    0     113.513      3.905      0.025      0.050      0.206
 C10  C9 #16     C8     1    1    1    0     113.513      3.905      0.023      0.046      0.206
 C8   C9 #16     H7     1    1    5    0     108.873     -1.676      0.025     -0.024      0.227
 H7   C9 #16     C8     5    1    1    0     108.873     -1.676      0.003     -0.001      0.070
 O4   C9 #16     C10    6    1    1    0     107.312     -0.821      0.030     -0.025      0.417
 C10  C9 #16     O4     1    1    6    0     107.312     -0.821      0.023     -0.008      0.173
 O4   C9 #16     H7     6    1    5    0     106.903     -1.674      0.030     -0.054      0.436
 H7   C9 #16     O4     5    1    6    0     106.903     -1.674      0.003      0.000      0.013
 C10  C9 #16     H7     1    1    5    0     111.469      0.920      0.023      0.012      0.227
 H7   C9 #16     C10    5    1    1    0     111.469      0.920      0.003      0.000      0.070
 C9   O4 #17     C12    1    6    1    0     108.026      1.100      0.030      0.025      0.309
 C12  O4 #17     C9     1    6    1    0     108.026      1.100      0.019      0.016      0.309
 C9   C10 #18    O5     1    1    6    0     109.474      1.341      0.023      0.013      0.173
 O5   C10 #18    C9     6    1    1    0     109.474      1.341      0.013      0.019      0.417
 C9   C10 #18    C11    1    1    1    0     103.657     -5.951      0.023     -0.070      0.206
 C11  C10 #18    C9     1    1    1    0     103.657     -5.951      0.000      0.001      0.206
 C9   C10 #18    H8     1    1    5    0     113.476      2.927      0.023      0.038      0.227
 H8   C10 #18    C9     5    1    1    0     113.476      2.927      0.001      0.000      0.070
 O5   C10 #18    C11    6    1    1    0     109.010      0.877      0.013      0.012      0.417
 C11  C10 #18    O5     1    1    6    0     109.010      0.877      0.000      0.000      0.173
 O5   C10 #18    H8     6    1    5    0     107.345     -1.232      0.013     -0.018      0.436
 H8   C10 #18    O5     5    1    6    0     107.345     -1.232      0.001      0.000      0.013
 C11  C10 #18    H8     1    1    5    0     113.780      3.231      0.000     -0.001      0.227
 H8   C10 #18    C11    5    1    1    0     113.780      3.231      0.001      0.001      0.070
 C10  O5 #19     H9     1    6   21    0     107.702      1.199      0.013      0.010      0.256
 H9   O5 #19     C10   21    6    1    0     107.702      1.199      0.002      0.001      0.143
 C10  C11 #20    C12    1    1    1    0     101.737     -7.871      0.000      0.001      0.206
 C12  C11 #20    C10    1    1    1    0     101.737     -7.871      0.014     -0.055      0.206
 C10  C11 #20    H10    1    1    5    0     114.195      3.646      0.000     -0.001      0.227
 H10  C11 #20    C10    5    1    1    0     114.195      3.646      0.001      0.001      0.070
 C10  C11 #20    H11    1    1    5    0     110.198     -0.351      0.000      0.000      0.227
 H11  C11 #20    C10    5    1    1    0     110.198     -0.351      0.003      0.000      0.070
 C12  C11 #20    H10    1    1    5    0     111.773      1.224      0.014      0.009      0.227
 H10  C11 #20    C12    5    1    1    0     111.773      1.224      0.001      0.000      0.070
 C12  C11 #20    H11    1    1    5    0     110.762      0.213      0.014      0.002      0.227
 H11  C11 #20    C12    5    1    1    0     110.762      0.213      0.003      0.000      0.070
 H10  C11 #20    H11    5    1    5    0     108.107     -0.729      0.001      0.000      0.115
 H11  C11 #20    H10    5    1    5    0     108.107     -0.729      0.003     -0.001      0.115
 N2   C12 #21    O4    10    1    6    0     111.109      2.541      0.023      0.044      0.300
 O4   C12 #21    N2     6    1   10    0     111.109      2.541      0.019      0.037      0.300
 N2   C12 #21    C11   10    1    1    0     112.717      2.757      0.023      0.054      0.338
 C11  C12 #21    N2     1    1   10    0     112.717      2.757      0.014      0.018      0.187
 N2   C12 #21    H5    10    1    5    0     108.986      1.340      0.023      0.020      0.261
 H5   C12 #21    N2     5    1   10    0     108.986      1.340      0.005      0.001      0.043
 O4   C12 #21    C11    6    1    1    0     107.020     -1.113      0.019     -0.022      0.417
 C11  C12 #21    O4     1    1    6    0     107.020     -1.113      0.014     -0.007      0.173
 O4   C12 #21    H5     6    1    5    0     106.730     -1.847      0.019     -0.039      0.436
 H5   C12 #21    O4     5    1    6    0     106.730     -1.847      0.005      0.000      0.013
 C11  C12 #21    H5     1    1    5    0     110.100     -0.449      0.014     -0.003      0.227
 H5   C12 #21    C11    5    1    1    0     110.100     -0.449      0.005      0.000      0.070

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1688


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C5   C4   N2   H6 #27         2  2 10  5        -0.163       0.000      0.020
 C5   C4   H6   N2 #13         2  2  5 10         0.157       0.000      0.020
 N2   C4   H6   C5 #7         10  2  5  2        -0.151       0.000      0.020
 C3   C5   C4   C6 #8         22  2  2  3         2.959       0.004      0.020
 C3   C5   C6   C4 #6         22  2  3  2        -2.801       0.003      0.020
 C4   C5   C6   C3 #5          2  2  3 22         2.697       0.003      0.020
 C5   C6   O1   N1 #10         2  3  7 10        -1.188       0.004      0.116
 C5   C6   N1   O1 #9          2  3 10  7         1.143       0.003      0.116
 O1   C6   N1   C5 #7          7  3 10  2        -1.197       0.004      0.116
 C6   N1   C7   H4 #25         3 10  3 28        10.487      -0.072     -0.030
 C6   N1   H4   C7 #11         3 10 28  3        -9.538      -0.060     -0.030
 C7   N1   H4   C6 #8          3 10 28  3         9.509      -0.059     -0.030
 N1   C7   O2   N2 #13        10  3  7 10        -1.108       0.003      0.113
 N1   C7   N2   O2 #12        10  3 10  7         1.061       0.003      0.113
 O2   C7   N2   N1 #10         7  3 10 10        -1.159       0.003      0.113
 C4   N2   C7   C12 #21        2 10  3  1        -4.393      -0.008     -0.020
 C4   N2   C12  C7 #11         2 10  1  3         4.366      -0.008     -0.020
 C7   N2   C12  C4 #6          3 10  1  2        -4.203      -0.008     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1860


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C1 #3      C2 #4      C3       13  22  22  22     0     113.720     0.230   0.000   0.000   0.236
 BR1  C1 #3      C2 #4      H1       13  22  22   5     0       3.834     0.234   0.000   0.000   0.236
 BR1  C1 #3      C2 #4      H2       13  22  22   5     0    -139.047     0.182   0.000   0.000   0.236
 BR1  C1 #3      C3 #5      C2       13  22  22  22     0    -104.517     0.199   0.000   0.000   0.236
 BR1  C1 #3      C3 #5      C5       13  22  22   2     0       6.091     0.230   0.000   0.000   0.236
 BR1  C1 #3      C3 #5      H3       13  22  22   5     0     148.876     0.125   0.000   0.000   0.236
 BR2  C1 #3      C2 #4      C3       13  22  22  22     0    -108.068     0.214   0.000   0.000   0.236
 BR2  C1 #3      C2 #4      H1       13  22  22   5     0     142.046     0.166   0.000   0.000   0.236
 BR2  C1 #3      C2 #4      H2       13  22  22   5     0      -0.835     0.236   0.000   0.000   0.236
 BR2  C1 #3      C3 #5      C2       13  22  22  22     0     107.460     0.211   0.000   0.000   0.236
 BR2  C1 #3      C3 #5      C5       13  22  22   2     0    -141.932     0.166   0.000   0.000   0.236
 BR2  C1 #3      C3 #5      H3       13  22  22   5     0       0.853     0.236   0.000   0.000   0.236
 C1   C2 #4      C3 #5      C5       22  22  22   2     0    -109.821     0.220   0.000   0.000   0.236
 C1   C2 #4      C3 #5      H3       22  22  22   5     0     106.985     0.210   0.000   0.000   0.236
 C1   C3 #5      C2 #4      H1       22  22  22   5     0     107.563     0.212   0.000   0.000   0.236
 C1   C3 #5      C2 #4      H2       22  22  22   5     0    -108.894     0.217   0.000   0.000   0.236
 C1   C3 #5      C5 #7      C4       22  22   2   2     0    -110.822     0.000   0.000   0.000   0.000
 C1   C3 #5      C5 #7      C6       22  22   2   3     2      72.584     0.000   0.000   0.000   0.000
 C2   C1 #3      C3 #5      C5       22  22  22   2     0     110.608     0.222   0.000   0.000   0.236
 C2   C1 #3      C3 #5      H3       22  22  22   5     0    -106.607     0.208   0.000   0.000   0.236
 C2   C3 #5      C5 #7      C4       22  22   2   2     0     -39.712     0.000   0.000   0.000   0.000
 C2   C3 #5      C5 #7      C6       22  22   2   3     2     143.695     0.000   0.000   0.000   0.000
 C3   C1 #3      C2 #4      H1       22  22  22   5     0    -109.886     0.220   0.000   0.000   0.236
 C3   C1 #3      C2 #4      H2       22  22  22   5     0     107.234     0.211   0.000   0.000   0.236
 C3   C5 #7      C4 #6      N2       22   2   2  10     0    -179.388     0.001   0.000  12.000   0.000
 C3   C5 #7      C4 #6      H6       22   2   2   5     0       0.424     0.001   0.000  12.000   0.000
 C3   C5 #7      C6 #8      O1       22   2   3   7     1       4.267     0.014   0.000   2.500   0.000
 C3   C5 #7      C6 #8      N1       22   2   3  10     1    -177.068     0.007   0.000   2.500   0.000
 C4   C5 #7      C3 #5      H3        2   2  22   5     0     104.886     0.000   0.000   0.000   0.000
 C4   C5 #7      C6 #8      O1        2   2   3   7     1    -172.628     0.034   0.362   1.978   0.000
 C4   C5 #7      C6 #8      N1        2   2   3  10     1       6.036     0.483   0.095   1.583   0.380
 C4   N2 #13     C7 #11     N1        2  10   3  10     0      -4.561     0.038   0.000   6.000   0.000
 C4   N2 #13     C7 #11     O2        2  10   3   7     0     174.155     0.062   0.000   6.000   0.000
 C4   N2 #13     C12 #21    O4        2  10   1   6     0      28.514     0.162   0.000   0.000   0.300
 C4   N2 #13     C12 #21    C11       2  10   1   1     0     -91.604     0.163   0.000   0.000   0.300
 C4   N2 #13     C12 #21    H5        2  10   1   5     0     145.846     0.182   0.000   0.000   0.300
 C5   C3 #5      C2 #4      H1        2  22  22   5     0      -2.258     0.235   0.000   0.000   0.236
 C5   C3 #5      C2 #4      H2        2  22  22   5     0     141.285     0.170   0.000   0.000   0.236
 C5   C4 #6      N2 #13     C7        2   2  10   3     0       2.065     0.008   0.000   6.000   0.000
 C5   C4 #6      N2 #13     C12       2   2  10   1     0     176.936     0.017   0.000   6.000   0.000
 C5   C6 #8      N1 #10     C7        2   3  10   3     2      -9.647     0.168   0.000   6.000   0.000
 C5   C6 #8      N1 #10     H4        2   3  10  28     2    -177.876     0.010  -0.287   7.142   0.120
 C6   C5 #7      C3 #5      H3        3   2  22   5     2     -71.707     0.000   0.000   0.000   0.000
 C6   C5 #7      C4 #6      N2        3   2   2  10     0      -2.668     0.026   0.000  12.000   0.000
 C6   C5 #7      C4 #6      H6        3   2   2   5     0     177.143     0.030   0.000  12.000   0.000
 C6   N1 #10     C7 #11     O2        3  10   3   7     0    -169.972    -0.022   0.776  -0.585  -0.145
 C6   N1 #10     C7 #11     N2        3  10   3  10     0       8.800     0.140   0.000   6.000   0.000
 O1   C6 #8      N1 #10     C7        7   3  10   3     0     169.009    -0.026   0.776  -0.585  -0.145
 O1   C6 #8      N1 #10     H4        7   3  10  28     0       0.779     0.982   1.435   4.975  -0.454
 N1   C7 #11     N2 #13     C12      10   3  10   1     0    -179.623     0.000   0.000   6.000   0.000
 C7   N2 #13     C4 #6      H6        3  10   2   5     0    -177.753     0.009   0.000   6.000   0.000
 C7   N2 #13     C12 #21    O4        3  10   1   6     0    -156.394     0.336   0.000   0.000   1.000
 C7   N2 #13     C12 #21    C11       3  10   1   1     0      83.489     0.429  -1.027   0.694   0.948
 C7   N2 #13     C12 #21    H5        3  10   1   5     0     -39.061    -1.317  -2.099   1.363   0.021
 O2   C7 #11     N1 #10     H4        7   3  10  28     0      -1.707     0.986   1.435   4.975  -0.454
 O2   C7 #11     N2 #13     C12       7   3  10   1     0      -0.907    -0.464  -0.319   6.294  -0.147
 N2   C7 #11     N1 #10     H4       10   3  10  28     0     177.065     0.017   0.000   3.495   1.291
 N2   C12 #21    O4 #17     C9       10   1   6   1     0    -144.516     0.128   0.000   0.000   0.200
 N2   C12 #21    C11 #20    C10      10   1   1   1     0     156.328     0.101   0.000   0.000   0.300
 N2   C12 #21    C11 #20    H10      10   1   1   5     0     -81.414     0.121   0.000   0.000   0.427
 N2   C12 #21    C11 #20    H11      10   1   1   5     0      39.205     0.115   0.000   0.000   0.427
 C8   C9 #16     O4 #17     C12       1   1   6   1     0     122.620     1.130  -0.681   0.755   0.755
 C8   C9 #16     C10 #18    O5        1   1   1   6     0     145.494     0.798  -0.688   1.757   0.477
 C8   C9 #16     C10 #18    C11       1   1   1   1     0     -98.307     0.947   0.103   0.681   0.332
 C8   C9 #16     C10 #18    H8        1   1   1   5     0      25.606     0.652   0.639  -0.630   0.264
 O3   C8 #14     C9 #16     O4        6   1   1   6     0     -68.360     1.532   0.408   1.397   0.961
 O3   C8 #14     C9 #16     C10       6   1   1   1     0      50.842     0.522  -0.688   1.757   0.477
 O3   C8 #14     C9 #16     H7        6   1   1   5     0     175.631     0.009  -0.654   1.072   0.279
 C9   C8 #14     O3 #15     H14       1   1   6  21     0     176.651     0.003   0.000   0.270   0.237
 C9   O4 #17     C12 #21    C11       1   6   1   1     5     -21.073    -0.401   0.000   0.243  -0.596
 C9   O4 #17     C12 #21    H5        1   6   1   5     0      96.786     0.950   0.571   0.319   0.570
 C9   C10 #18    O5 #19     H9        1   1   6  21     0     177.143     0.002   0.000   0.270   0.237
 C9   C10 #18    C11 #20    C12       1   1   1   1     5     -32.709     0.456   0.144  -0.547   1.126
 C9   C10 #18    C11 #20    H10       1   1   1   5     0    -153.285     0.016   0.639  -0.630   0.264
 C9   C10 #18    C11 #20    H11       1   1   1   5     0      84.822    -0.180   0.639  -0.630   0.264
 O4   C9 #16     C8 #14     H12       6   1   1   5     0     171.636     0.032  -0.654   1.072   0.279
 O4   C9 #16     C8 #14     H13       6   1   1   5     0      51.148     0.133  -0.654   1.072   0.279
 O4   C9 #16     C10 #18    O5        6   1   1   6     0     -94.619     2.171   0.408   1.397   0.961
 O4   C9 #16     C10 #18    C11       6   1   1   1     5      21.579     0.039   0.000   0.000   0.054
 O4   C9 #16     C10 #18    H8        6   1   1   5     0     145.492     0.459  -0.654   1.072   0.279
 O4   C12 #21    C11 #20    C10       6   1   1   1     5      33.884     0.022   0.000   0.000   0.054
 O4   C12 #21    C11 #20    H10       6   1   1   5     0     156.142     0.243  -0.654   1.072   0.279
 O4   C12 #21    C11 #20    H11       6   1   1   5     0     -83.239     0.783  -0.654   1.072   0.279
 C10  C9 #16     C8 #14     H12       1   1   1   5     0     -69.162    -0.102   0.639  -0.630   0.264
 C10  C9 #16     C8 #14     H13       1   1   1   5     0     170.350     0.003   0.639  -0.630   0.264
 C10  C9 #16     O4 #17     C12       1   1   6   1     5      -0.407    -0.596   0.000   0.243  -0.596
 C10  C11 #20    C12 #21    H5        1   1   1   5     0     -81.749    -0.175   0.639  -0.630   0.264
 O5   C10 #18    C9 #16     H7        6   1   1   5     0      22.115    -0.283  -0.654   1.072   0.279
 O5   C10 #18    C11 #20    C12       6   1   1   1     0      83.816     1.518  -0.688   1.757   0.477
 O5   C10 #18    C11 #20    H10       6   1   1   5     0     -36.760    -0.114  -0.654   1.072   0.279
 O5   C10 #18    C11 #20    H11       6   1   1   5     0    -158.653     0.198  -0.654   1.072   0.279
 C11  C10 #18    C9 #16     H7        1   1   1   5     0     138.313     0.010   0.639  -0.630   0.264
 C11  C10 #18    O5 #19     H9        1   1   6  21     0      64.393     0.223   0.000   0.270   0.237
 C12  N2 #13     C4 #6      H6        1  10   2   5     0      -2.882     0.015   0.000   6.000   0.000
 C12  O4 #17     C9 #16     H7        1   6   1   5     0    -120.103     0.951   0.571   0.319   0.570
 C12  C11 #20    C10 #18    H8        1   1   1   5     0    -156.423     0.014   0.639  -0.630   0.264
 H1   C2 #4      C3 #5      H3        5  22  22   5     0    -145.453     0.146   0.000   0.000   0.236
 H2   C2 #4      C3 #5      H3        5  22  22   5     0      -1.909     0.235   0.000   0.000   0.236
 H5   C12 #21    C11 #20    H10       5   1   1   5     0      40.510    -0.260   0.284  -1.386   0.314
 H5   C12 #21    C11 #20    H11       5   1   1   5     0     161.129    -0.067   0.284  -1.386   0.314
 H7   C9 #16     C8 #14     H12       5   1   1   5     0      55.627    -0.718   0.284  -1.386   0.314
 H7   C9 #16     C8 #14     H13       5   1   1   5     0     -64.861    -0.928   0.284  -1.386   0.314
 H7   C9 #16     C10 #18    H8        5   1   1   5     0     -97.774    -1.019   0.284  -1.386   0.314
 H8   C10 #18    O5 #19     H9        5   1   6  21     0     -59.277     0.246   0.596  -0.276   0.346
 H8   C10 #18    C11 #20    H10       5   1   1   5     0      83.001    -1.105   0.284  -1.386   0.314
 H8   C10 #18    C11 #20    H11       5   1   1   5     0     -38.892    -0.207   0.284  -1.386   0.314
 H12  C8 #14     O3 #15     H14       5   1   6  21     0     -62.011     0.224   0.596  -0.276   0.346
 H13  C8 #14     O3 #15     H14       5   1   6  21     0      55.668     0.282   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    16.3013


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -71.611    23.671    63.931   -40.260   -96.698     1.416

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      BR1 #1      4.114   -0.154    0.256   -0.409    0.468  4.265  0.162 
 C4 #6      C1 #3       3.608    0.016    0.321   -0.305   -0.798  4.095  0.067 
 C4 #6      C2 #4       3.136    0.785    1.539   -0.754    0.641  4.095  0.067 
 C5 #7      BR1 #1      3.313    1.538    3.200   -1.661    0.271  4.265  0.162 
 C5 #7      BR2 #2      4.226   -0.162    0.182   -0.344    0.213  4.265  0.162 
 C6 #8      BR1 #1      3.658    0.063    0.807   -0.744   -7.884  4.175  0.157 
 C6 #8      BR2 #2      4.705   -0.110    0.033   -0.143   -6.148  4.175  0.157 
 C6 #8      C1 #3       3.364    0.128    0.535   -0.407   12.844  3.984  0.068 
 C6 #8      C2 #4       3.880   -0.066    0.095   -0.161   -7.803  3.984  0.068 
 O1 #9      BR1 #1      3.742   -0.103    0.334   -0.437    7.138  4.013  0.138 
 O1 #9      BR2 #2      4.253   -0.124    0.065   -0.189    6.290  4.013  0.138 
 O1 #9      C1 #3       3.376   -0.008    0.264   -0.272  -15.801  3.776  0.066 
 O1 #9      C2 #4       4.255   -0.046    0.014   -0.060    8.793  3.776  0.066 
 O1 #9      C3 #5       2.873    0.844    1.615   -0.772    2.914  3.776  0.066 
 O1 #9      C4 #6       3.528   -0.017    0.224   -0.240    1.627  3.916  0.061 
 N1 #10     BR1 #1      4.542   -0.125    0.047   -0.172    5.068  4.139  0.158 
 N1 #10     C3 #5       3.787   -0.065    0.115   -0.180    1.908  3.938  0.070 
 N1 #10     C4 #6       2.700    4.011    5.879   -1.868    1.820  4.055  0.068 
 C7 #11     C3 #5       4.334   -0.055    0.023   -0.078   -3.136  3.984  0.068 
 C7 #11     C5 #7       2.857    2.450    3.817   -1.367   -1.513  4.095  0.067 
 C7 #11     O1 #9       3.531   -0.051    0.153   -0.203  -27.353  3.776  0.066 
 O2 #12     C4 #6       3.555   -0.025    0.204   -0.229    1.614  3.916  0.061 
 O2 #12     C5 #7       4.084   -0.057    0.035   -0.092    1.172  3.916  0.061 
 O2 #12     C6 #8       3.520   -0.049    0.159   -0.207  -24.477  3.776  0.066 
 N2 #13     BR1 #1      4.980   -0.080    0.014   -0.094    4.429  4.139  0.158 
 N2 #13     C2 #4       4.485   -0.047    0.013   -0.059    6.870  3.938  0.070 
 N2 #13     C3 #5       3.782   -0.065    0.116   -0.181    1.829  3.938  0.070 
 N2 #13     C6 #8       2.767    2.370    3.733   -1.363  -25.534  3.938  0.070 
 N2 #13     O1 #9       3.991   -0.060    0.028   -0.088   21.975  3.717  0.070 
 C8 #14     C4 #6       4.184   -0.065    0.047   -0.112   -0.900  4.075  0.067 
 C8 #14     N2 #13      4.294   -0.055    0.021   -0.076  -10.041  3.914  0.070 
 O3 #15     C4 #6       3.704   -0.052    0.135   -0.186    2.466  3.936  0.063 
 O3 #15     N2 #13      4.032   -0.060    0.027   -0.087   25.952  3.742  0.071 
 C9 #16     C4 #6       3.916   -0.062    0.110   -0.173   -0.961  4.075  0.067 
 C9 #16     N2 #13      3.551   -0.028    0.236   -0.264   -9.084  3.914  0.070 
 O4 #17     C4 #6       2.764    2.138    3.366   -1.228    2.032  3.936  0.063 
 O4 #17     C5 #7       4.090   -0.059    0.038   -0.097    1.150  3.936  0.063 
 O4 #17     C7 #11      3.626   -0.061    0.121   -0.182  -26.181  3.799  0.067 
 O4 #17     O2 #12      4.113   -0.045    0.010   -0.055   25.462  3.526  0.076 
 O4 #17     O3 #15      2.942    0.240    0.764   -0.524   31.694  3.558  0.076 
 C10 #18    C4 #6       4.335   -0.059    0.030   -0.089   -0.869  4.075  0.067 
 C10 #18    C7 #11      4.550   -0.043    0.011   -0.055   13.947  3.961  0.068 
 C10 #18    N2 #13      3.654   -0.053    0.166   -0.219   -8.833  3.914  0.070 
 C10 #18    O3 #15      2.919    0.682    1.396   -0.714  -15.972  3.771  0.068 
 O5 #19     C8 #14      3.713   -0.068    0.083   -0.150  -12.603  3.771  0.068 
 O5 #19     O4 #17      3.159    0.003    0.334   -0.331   29.555  3.558  0.076 
 C11 #20    C4 #6       3.328    0.270    0.766   -0.496    0.000  4.075  0.067 
 C11 #20    C5 #7       4.503   -0.051    0.018   -0.069    0.000  4.075  0.067 
 C11 #20    N1 #10      4.398   -0.050    0.015   -0.065    0.000  3.914  0.070 
 C11 #20    C7 #11      3.204    0.330    0.867   -0.537    0.000  3.961  0.068 
 C11 #20    O2 #12      3.301    0.016    0.319   -0.303    0.000  3.747  0.067 
 C11 #20    C8 #14      3.310    0.144    0.563   -0.419    0.000  3.938  0.068 
 C11 #20    O3 #15      3.144    0.177    0.620   -0.443    0.000  3.771  0.068 
 C12 #21    C5 #7       3.728   -0.035    0.203   -0.238   -0.979  4.075  0.067 
 C12 #21    C6 #8       4.223   -0.059    0.030   -0.089   27.752  3.961  0.068 
 C12 #21    N1 #10      3.656   -0.053    0.165   -0.218  -19.100  3.914  0.070 
 C12 #21    O2 #12      2.757    1.324    2.293   -0.969  -29.341  3.747  0.067 
 C12 #21    C8 #14      3.432    0.038    0.370   -0.332   11.616  3.938  0.068 
 C12 #21    O3 #15      3.529   -0.053    0.156   -0.209  -36.599  3.771  0.068 
 C12 #21    O5 #19      2.972    0.518    1.155   -0.637  -32.513  3.771  0.068 
 H1 #22     BR1 #1      2.977    0.672    1.303   -0.631   -1.177  3.900  0.055 
 H1 #22     BR2 #2      3.844   -0.055    0.066   -0.121   -0.915  3.900  0.055 
 H1 #22     C4 #6       2.951    0.228    0.478   -0.250   -0.454  3.793  0.025 
 H1 #22     C5 #7       2.829    0.411    0.739   -0.328   -0.221  3.793  0.025 
 H2 #23     BR1 #1      3.820   -0.054    0.071   -0.126   -0.920  3.900  0.055 
 H2 #23     BR2 #2      3.006    0.587    1.181   -0.593   -1.166  3.900  0.055 
 H2 #23     C4 #6       3.956   -0.023    0.014   -0.037   -0.340  3.793  0.025 
 H2 #23     C5 #7       3.482   -0.014    0.072   -0.086   -0.181  3.793  0.025 
 H3 #24     BR1 #1      3.921   -0.055    0.051   -0.106   -0.897  3.900  0.055 
 H3 #24     BR2 #2      2.988    0.637    1.253   -0.615   -1.172  3.900  0.055 
 H3 #24     C4 #6       3.138    0.076    0.244   -0.168   -0.320  3.793  0.025 
 H3 #24     C6 #8       2.967    0.112    0.316   -0.204    5.081  3.633  0.027 
 H3 #24     O1 #9       3.021   -0.022    0.101   -0.124   -6.163  3.280  0.036 
 H3 #24     H1 #22      3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H3 #24     H2 #23      2.497    0.046    0.179   -0.133    0.978  2.970  0.022 
 H4 #25     C4 #6       3.705   -0.025    0.010   -0.036   -1.342  3.403  0.031 
 H4 #25     C5 #7       3.350   -0.031    0.038   -0.069   -0.694  3.403  0.031 
 H4 #25     O1 #9       2.468   -0.019    0.017   -0.036  -20.861  2.443  0.019 
 H4 #25     O2 #12      2.440   -0.019    0.019   -0.038  -21.094  2.443  0.019 
 H5 #26     C4 #6       3.302    0.015    0.136   -0.121    0.000  3.793  0.025 
 H5 #26     C7 #11      2.569    0.869    1.384   -0.515    0.000  3.633  0.027 
 H5 #26     O2 #12      2.485    0.494    0.931   -0.437    0.000  3.280  0.036 
 H5 #26     C9 #16      2.861    0.185    0.434   -0.249    0.000  3.599  0.028 
 H5 #26     C10 #18     2.769    0.307    0.614   -0.307    0.000  3.599  0.028 
 H5 #26     O5 #19      2.838    0.048    0.246   -0.198    0.000  3.325  0.035 
 H6 #27     C1 #3       3.804   -0.025    0.015   -0.041    3.696  3.633  0.027 
 H6 #27     C2 #4       2.902    0.167    0.403   -0.236   -3.374  3.633  0.027 
 H6 #27     C3 #5       2.742    0.393    0.732   -0.339   -0.803  3.633  0.027 
 H6 #27     C6 #8       3.415   -0.022    0.060   -0.082    6.638  3.633  0.027 
 H6 #27     N1 #10      3.784   -0.026    0.014   -0.040   -6.366  3.563  0.030 
 H6 #27     C7 #11      3.365   -0.019    0.072   -0.090    7.548  3.633  0.027 
 H6 #27     C8 #14      3.320   -0.018    0.077   -0.095    4.139  3.599  0.028 
 H6 #27     O3 #15      2.886    0.025    0.202   -0.177  -11.536  3.325  0.035 
 H6 #27     C9 #16      3.349   -0.020    0.069   -0.090    4.103  3.599  0.028 
 H6 #27     O4 #17      2.366    1.040    1.675   -0.636  -11.545  3.325  0.035 
 H6 #27     C11 #20     3.372   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H6 #27     C12 #21     2.626    0.618    1.049   -0.431    8.098  3.599  0.028 
 H6 #27     H1 #22      2.529    0.032    0.155   -0.123    1.932  2.970  0.022 
 H7 #28     O3 #15      3.378   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H7 #28     O5 #19      2.473    0.613    1.093   -0.480    0.000  3.325  0.035 
 H7 #28     C11 #20     3.264   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H7 #28     C12 #21     3.049    0.048    0.214   -0.165    0.000  3.599  0.028 
 H8 #29     C8 #14      2.662    0.523    0.919   -0.396    0.000  3.599  0.028 
 H8 #29     O3 #15      2.822    0.057    0.262   -0.205    0.000  3.325  0.035 
 H8 #29     O4 #17      3.309   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H8 #29     C12 #21     3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H8 #29     H7 #28      2.816   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H9 #30     C9 #16      3.260   -0.033    0.035   -0.068    8.428  3.276  0.033 
 H9 #30     C11 #20     2.583    0.250    0.559   -0.309    0.000  3.276  0.033 
 H9 #30     C12 #21     3.456   -0.030    0.017   -0.047   21.975  3.276  0.033 
 H9 #30     H8 #29      2.276    0.089    0.249   -0.159    0.000  2.792  0.021 
 H10 #31    C4 #6       3.999   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H10 #31    C7 #11      3.192    0.009    0.136   -0.127    0.000  3.633  0.027 
 H10 #31    O2 #12      2.921   -0.001    0.153   -0.154    0.000  3.280  0.036 
 H10 #31    N2 #13      2.939    0.098    0.306   -0.207    0.000  3.563  0.030 
 H10 #31    C9 #16      3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H10 #31    O4 #17      3.315   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H10 #31    O5 #19      2.556    0.392    0.781   -0.388    0.000  3.325  0.035 
 H10 #31    H5 #26      2.411    0.098    0.265   -0.167    0.000  2.970  0.022 
 H10 #31    H8 #29      2.739   -0.014    0.060   -0.073    0.000  2.970  0.022 
 H10 #31    H9 #30      2.359    0.039    0.165   -0.126    0.000  2.792  0.021 
 H11 #32    C4 #6       3.073    0.117    0.310   -0.193    0.000  3.793  0.025 
 H11 #32    C7 #11      3.408   -0.022    0.061   -0.083    0.000  3.633  0.027 
 H11 #32    N2 #13      2.616    0.608    1.046   -0.439    0.000  3.563  0.030 
 H11 #32    C8 #14      3.257   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H11 #32    O3 #15      2.621    0.268    0.599   -0.331    0.000  3.325  0.035 
 H11 #32    C9 #16      2.836    0.214    0.477   -0.263    0.000  3.599  0.028 
 H11 #32    O4 #17      2.835    0.050    0.249   -0.199    0.000  3.325  0.035 
 H11 #32    O5 #19      3.319   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H11 #32    H5 #26      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H11 #32    H6 #27      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H11 #32    H8 #29      2.423    0.089    0.251   -0.162    0.000  2.970  0.022 
 H12 #33    O4 #17      3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H12 #33    C10 #18     2.891    0.155    0.388   -0.233    0.000  3.599  0.028 
 H12 #33    H7 #28      2.462    0.064    0.211   -0.146    0.000  2.970  0.022 
 H12 #33    H8 #29      2.644   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H13 #34    O4 #17      2.604    0.297    0.641   -0.344    0.000  3.325  0.035 
 H13 #34    C10 #18     3.496   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H13 #34    C12 #21     3.866   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H13 #34    H7 #28      2.520    0.035    0.161   -0.126    0.000  2.970  0.022 
 H14 #35    C9 #16      3.275   -0.033    0.033   -0.066    8.390  3.276  0.033 
 H14 #35    H12 #33     2.285    0.083    0.238   -0.155    0.000  2.792  0.021 
 H14 #35    H13 #34     2.239    0.120    0.297   -0.177    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAMJAJ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          14
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    C1 #2        37    C2 #3        37    C3 #4        37
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8         3
 C8 #9         1    C9 #10       63    C10 #11      64    C11 #12       1
 N1 #13       67    N2 #14       39    N3 #15       66    N4 #16       65
 O1 #17       32    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     C1 #2       CB     C2 #3       CB     C3 #4       CB  
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       C=N 
 C8 #9       CR     C9 #10      C5A    C10 #11     C5B    C11 #12     CR  
 N1 #13      N2OX   N2 #14      NPYL   N3 #15      N5B    N4 #16      N5A 
 O1 #17      OXN    H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    C1 #2      0.177    C2 #3     -0.150    C3 #4     -0.150
 C4 #5      0.086    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.143
 C8 #9      0.317    C9 #10     0.037    C10 #11    0.366    C11 #12    0.099
 N1 #13     0.530    N2 #14     0.314    N3 #15    -0.565    N4 #16    -0.707
 O1 #17    -0.633    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.000    H6 #23     0.000    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    N4 #16     0.000
 O1 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.53248
 
 Bond Stretching          1.48984
 Angle Bending            6.56639
 Out-of-Plane Bending     0.00870
 Stretch-Bend             0.65744
 Bond Torsion
     Rotatable Bonds     10.91266
     Ring Bonds           0.04021
     Total Torsion       10.95286
 Nonbonded
     vdW Repulsion       56.45567
     vdW Attraction     -31.40844
     Net vdW             25.04723
 Electrostatic          -16.18999
 
     RMS gradient =  3.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #2         12   37     0      1.720    1.721   -0.001     0.000     3.378
 C1 #2      C2 #3         37   37     0      1.395    1.374    0.021     0.175     5.573
 C1 #2      C6 #7         37   37     0      1.396    1.374    0.022     0.185     5.573
 C2 #3      C3 #4         37   37     0      1.396    1.374    0.022     0.187     5.573
 C2 #3      H1 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #4      C4 #5         37   37     0      1.395    1.374    0.021     0.170     5.573
 C3 #4      H2 #19        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #5      C5 #6         37   37     0      1.397    1.374    0.023     0.198     5.573
 C4 #5      C7 #8         37    3     1      1.464    1.457    0.007     0.017     4.488
 C5 #6      C6 #7         37   37     0      1.396    1.374    0.022     0.187     5.573
 C5 #6      H3 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #7      H4 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #8      C8 #9          3    1     0      1.507    1.492    0.015     0.069     4.190
 C7 #8      N1 #13         3   67     0      1.317    1.304    0.013     0.091     8.217
 C8 #9      N2 #14         1   39     0      1.450    1.445    0.005     0.013     6.114
 C8 #9      H5 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #9      H6 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #10     N2 #14        63   39     0      1.360    1.364   -0.004     0.008     6.301
 C9 #10     N3 #15        63   66     0      1.314    1.313    0.001     0.000     8.326
 C9 #10     H7 #24        63    5     0      1.082    1.080    0.002     0.001     5.531
 C10 #11    N3 #15        64   66     0      1.365    1.369   -0.004     0.006     4.456
 C10 #11    N4 #16        64   65     0      1.336    1.335    0.001     0.001     8.258
 C10 #11    H8 #25        64    5     0      1.082    1.080    0.002     0.002     5.506
 C11 #12    N1 #13         1   67     0      1.476    1.459    0.017     0.088     4.188
 C11 #12    H9 #26         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #12    H10 #27        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C11 #12    H11 #28        1    5     0      1.092    1.093   -0.001     0.000     4.766
 N1 #13     O1 #17        67   32     0      1.276    1.269    0.007     0.030     7.926
 N2 #14     N4 #16        39   65     0      1.349    1.339    0.010     0.039     5.513

      TOTAL BOND STRAIN ENERGY =     1.4898


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #2      C2    12   37   37    0     119.766    118.495      1.271      0.033      0.950
 CL1  C1 #2      C6    12   37   37    0     119.683    118.495      1.188      0.029      0.950
 C2   C1 #2      C6    37   37   37    0     120.551    119.977      0.574      0.005      0.669
 C1   C2 #3      C3    37   37   37    0     119.866    119.977     -0.111      0.000      0.669
 C1   C2 #3      H1    37   37    5    0     120.470    120.571     -0.101      0.000      0.563
 C3   C2 #3      H1    37   37    5    0     119.663    120.571     -0.908      0.010      0.563
 C2   C3 #4      C4    37   37   37    0     119.355    119.977     -0.622      0.006      0.669
 C2   C3 #4      H2    37   37    5    0     119.474    120.571     -1.097      0.015      0.563
 C4   C3 #4      H2    37   37    5    0     121.171    120.571      0.600      0.004      0.563
 C3   C4 #5      C5    37   37   37    0     121.060    119.977      1.083      0.017      0.669
 C3   C4 #5      C7    37   37    3    1     119.683    114.475      5.208      0.457      0.798
 C5   C4 #5      C7    37   37    3    1     119.248    114.475      4.773      0.385      0.798
 C4   C5 #6      C6    37   37   37    0     119.313    119.977     -0.664      0.007      0.669
 C4   C5 #6      H3    37   37    5    0     121.163    120.571      0.592      0.004      0.563
 C6   C5 #6      H3    37   37    5    0     119.524    120.571     -1.047      0.014      0.563
 C1   C6 #7      C5    37   37   37    0     119.853    119.977     -0.124      0.000      0.669
 C1   C6 #7      H4    37   37    5    0     120.279    120.571     -0.292      0.001      0.563
 C5   C6 #7      H4    37   37    5    0     119.867    120.571     -0.704      0.006      0.563
 C4   C7 #8      C8    37    3    1    1     119.641    115.191      4.450      0.442      1.051
 C4   C7 #8      N1    37    3   67    1     122.682    114.460      8.222      1.514      1.084
 C8   C7 #8      N1     1    3   67    0     117.677    110.666      7.011      1.170      1.142
 C7   C8 #9      N2     3    1   39    0     112.269    108.751      3.518      0.301      1.136
 C7   C8 #9      H5     3    1    5    0     111.379    108.385      2.994      0.125      0.650
 C7   C8 #9      H6     3    1    5    0     110.219    108.385      1.834      0.047      0.650
 N2   C8 #9      H5    39    1    5    0     108.670    106.299      2.371      0.098      0.811
 N2   C8 #9      H6    39    1    5    0     107.019    106.299      0.720      0.009      0.811
 H5   C8 #9      H6     5    1    5    0     107.053    108.836     -1.783      0.036      0.516
 N2   C9 #10     N3    39   63   66    0     109.503    110.865     -1.362      0.042      1.012
 N2   C9 #10     H7    39   63    5    0     123.597    121.127      2.470      0.081      0.617
 N3   C9 #10     H7    66   63    5    0     126.899    125.134      1.765      0.043      0.643
 N3   C10 #11    N4    66   64   65    0     115.354    115.369     -0.015      0.000      1.055
 N3   C10 #11    H8    66   64    5    0     123.191    120.478      2.713      0.111      0.699
 N4   C10 #11    H8    65   64    5    0     121.455    118.412      3.043      0.132      0.664
 N1   C11 #12    H9    67    1    5    0     108.951    106.474      2.477      0.097      0.732
 N1   C11 #12    H10   67    1    5    0     109.165    106.474      2.691      0.114      0.732
 N1   C11 #12    H11   67    1    5    0     108.690    106.474      2.216      0.078      0.732
 H9   C11 #12    H10    5    1    5    0     109.122    108.836      0.286      0.001      0.516
 H9   C11 #12    H11    5    1    5    0     109.451    108.836      0.615      0.004      0.516
 H10  C11 #12    H11    5    1    5    0     111.424    108.836      2.588      0.074      0.516
 C7   N1 #13     C11    3   67    1    0     123.389    120.683      2.706      0.155      0.982
 C7   N1 #13     O1     3   67   32    0     119.782    120.945     -1.163      0.039      1.290
 C11  N1 #13     O1     1   67   32    0     116.825    119.589     -2.764      0.211      1.233
 C8   N2 #14     C9     1   39   63    0     128.124    123.380      4.744      0.407      0.854
 C8   N2 #14     N4     1   39   65    0     120.828    118.049      2.779      0.184      1.111
 C9   N2 #14     N4    63   39   65    0     111.013    112.087     -1.074      0.033      1.284
 C9   N3 #15     C10   63   66   64    0     102.958    103.779     -0.821      0.018      1.206
 C10  N4 #16     N2    64   65   39    0     101.170    101.550     -0.380      0.006      1.738

     TOTAL ANGLE STRAIN ENERGY =     6.5664


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #2      C2    12   37   37    0     119.766      1.271     -0.001     -0.002      0.500
 C2   C1 #2      CL1   37   37   12    0     119.766      1.271      0.021      0.020      0.300
 CL1  C1 #2      C6    12   37   37    0     119.683      1.188     -0.001     -0.001      0.500
 C6   C1 #2      CL1   37   37   12    0     119.683      1.188      0.022      0.020      0.300
 C2   C1 #2      C6    37   37   37    0     120.551      0.574      0.021     -0.013     -0.411
 C6   C1 #2      C2    37   37   37    0     120.551      0.574      0.022     -0.013     -0.411
 C1   C2 #3      C3    37   37   37    0     119.866     -0.111      0.021      0.002     -0.411
 C3   C2 #3      C1    37   37   37    0     119.866     -0.111      0.022      0.003     -0.411
 C1   C2 #3      H1    37   37    5    0     120.470     -0.101      0.021     -0.001      0.250
 H1   C2 #3      C1     5   37   37    0     120.470     -0.101      0.003      0.000      0.279
 C3   C2 #3      H1    37   37    5    0     119.663     -0.908      0.022     -0.013      0.250
 H1   C2 #3      C3     5   37   37    0     119.663     -0.908      0.003     -0.002      0.279
 C2   C3 #4      C4    37   37   37    0     119.355     -0.622      0.022      0.014     -0.411
 C4   C3 #4      C2    37   37   37    0     119.355     -0.622      0.021      0.014     -0.411
 C2   C3 #4      H2    37   37    5    0     119.474     -1.097      0.022     -0.015      0.250
 H2   C3 #4      C2     5   37   37    0     119.474     -1.097      0.004     -0.003      0.279
 C4   C3 #4      H2    37   37    5    0     121.171      0.600      0.021      0.008      0.250
 H2   C3 #4      C4     5   37   37    0     121.171      0.600      0.004      0.002      0.279
 C3   C4 #5      C5    37   37   37    0     121.060      1.083      0.021     -0.023     -0.411
 C5   C4 #5      C3    37   37   37    0     121.060      1.083      0.023     -0.025     -0.411
 C3   C4 #5      C7    37   37    3    1     119.683      5.208      0.021      0.060      0.217
 C7   C4 #5      C3     3   37   37    1     119.683      5.208      0.007      0.017      0.179
 C5   C4 #5      C7    37   37    3    1     119.248      4.773      0.023      0.059      0.217
 C7   C4 #5      C5     3   37   37    1     119.248      4.773      0.007      0.016      0.179
 C4   C5 #6      C6    37   37   37    0     119.313     -0.664      0.023      0.016     -0.411
 C6   C5 #6      C4    37   37   37    0     119.313     -0.664      0.022      0.015     -0.411
 C4   C5 #6      H3    37   37    5    0     121.163      0.592      0.023      0.008      0.250
 H3   C5 #6      C4     5   37   37    0     121.163      0.592      0.003      0.001      0.279
 C6   C5 #6      H3    37   37    5    0     119.524     -1.047      0.022     -0.015      0.250
 H3   C5 #6      C6     5   37   37    0     119.524     -1.047      0.003     -0.002      0.279
 C1   C6 #7      C5    37   37   37    0     119.853     -0.124      0.022      0.003     -0.411
 C5   C6 #7      C1    37   37   37    0     119.853     -0.124      0.022      0.003     -0.411
 C1   C6 #7      H4    37   37    5    0     120.279     -0.292      0.022     -0.004      0.250
 H4   C6 #7      C1     5   37   37    0     120.279     -0.292      0.003     -0.001      0.279
 C5   C6 #7      H4    37   37    5    0     119.867     -0.704      0.022     -0.010      0.250
 H4   C6 #7      C5     5   37   37    0     119.867     -0.704      0.003     -0.002      0.279
 C4   C7 #8      C8    37    3    1    2     119.641      4.450      0.007      0.017      0.207
 C8   C7 #8      C4     1    3   37    2     119.641      4.450      0.015      0.037      0.217
 C4   C7 #8      N1    37    3   67    1     122.682      8.222      0.007      0.045      0.300
 N1   C7 #8      C4    67    3   37    1     122.682      8.222      0.013      0.078      0.300
 C8   C7 #8      N1     1    3   67    0     117.677      7.011      0.015      0.081      0.300
 N1   C7 #8      C8    67    3    1    0     117.677      7.011      0.013      0.066      0.300
 C7   C8 #9      N2     3    1   39    0     112.269      3.518      0.015      0.041      0.300
 N2   C8 #9      C7    39    1    3    0     112.269      3.518      0.005      0.014      0.300
 C7   C8 #9      H5     3    1    5    0     111.379      2.994      0.015      0.018      0.157
 H5   C8 #9      C7     5    1    3    0     111.379      2.994      0.002      0.002      0.115
 C7   C8 #9      H6     3    1    5    0     110.219      1.834      0.015      0.011      0.157
 H6   C8 #9      C7     5    1    3    0     110.219      1.834      0.003      0.002      0.115
 N2   C8 #9      H5    39    1    5    0     108.670      2.371      0.005      0.019      0.607
 H5   C8 #9      N2     5    1   39    0     108.670      2.371      0.002      0.001      0.092
 N2   C8 #9      H6    39    1    5    0     107.019      0.720      0.005      0.006      0.607
 H6   C8 #9      N2     5    1   39    0     107.019      0.720      0.003      0.001      0.092
 H5   C8 #9      H6     5    1    5    0     107.053     -1.783      0.002     -0.001      0.115
 H6   C8 #9      H5     5    1    5    0     107.053     -1.783      0.003     -0.002      0.115
 N2   C9 #10     N3    39   63   66    0     109.503     -1.362     -0.004      0.006      0.436
 N3   C9 #10     N2    66   63   39    0     109.503     -1.362      0.001     -0.002      0.525
 N2   C9 #10     H7    39   63    5    0     123.597      2.470     -0.004     -0.017      0.654
 H7   C9 #10     N2     5   63   39    0     123.597      2.470      0.002      0.000      0.009
 N3   C9 #10     H7    66   63    5    0     126.899      1.765      0.001      0.002      0.464
 H7   C9 #10     N3     5   63   66    0     126.899      1.765      0.002      0.001      0.110
 N3   C10 #11    N4    66   64   65    0     115.354     -0.015     -0.004      0.000      0.066
 N4   C10 #11    N3    65   64   66    0     115.354     -0.015      0.001      0.000      0.406
 N3   C10 #11    H8    66   64    5    0     123.191      2.713     -0.004     -0.013      0.452
 H8   C10 #11    N3     5   64   66    0     123.191      2.713      0.002      0.002      0.113
 N4   C10 #11    H8    65   64    5    0     121.455      3.043      0.001      0.004      0.436
 H8   C10 #11    N4     5   64   65    0     121.455      3.043      0.002      0.001      0.051
 N1   C11 #12    H9    67    1    5    0     108.951      2.477      0.017      0.033      0.300
 H9   C11 #12    N1     5    1   67    0     108.951      2.477      0.001      0.000      0.100
 N1   C11 #12    H10   67    1    5    0     109.165      2.691      0.017      0.035      0.300
 H10  C11 #12    N1     5    1   67    0     109.165      2.691     -0.001      0.000      0.100
 N1   C11 #12    H11   67    1    5    0     108.690      2.216      0.017      0.029      0.300
 H11  C11 #12    N1     5    1   67    0     108.690      2.216     -0.001     -0.001      0.100
 H9   C11 #12    H10    5    1    5    0     109.122      0.286      0.001      0.000      0.115
 H10  C11 #12    H9     5    1    5    0     109.122      0.286     -0.001      0.000      0.115
 H9   C11 #12    H11    5    1    5    0     109.451      0.615      0.001      0.000      0.115
 H11  C11 #12    H9     5    1    5    0     109.451      0.615     -0.001      0.000      0.115
 H10  C11 #12    H11    5    1    5    0     111.424      2.588     -0.001      0.000      0.115
 H11  C11 #12    H10    5    1    5    0     111.424      2.588     -0.001     -0.001      0.115
 C7   N1 #13     C11    3   67    1    0     123.389      2.706      0.013      0.026      0.300
 C11  N1 #13     C7     1   67    3    0     123.389      2.706      0.017      0.036      0.300
 C7   N1 #13     O1     3   67   32    0     119.782     -1.163      0.013     -0.011      0.300
 O1   N1 #13     C7    32   67    3    0     119.782     -1.163      0.007     -0.006      0.300
 C11  N1 #13     O1     1   67   32    0     116.825     -2.764      0.017     -0.036      0.300
 O1   N1 #13     C11   32   67    1    0     116.825     -2.764      0.007     -0.015      0.300
 C8   N2 #14     C9     1   39   63    0     128.124      4.744      0.005      0.020      0.313
 C9   N2 #14     C8    63   39    1    0     128.124      4.744     -0.004     -0.025      0.500
 C8   N2 #14     N4     1   39   65    0     120.828      2.779      0.005      0.011      0.300
 N4   N2 #14     C8    65   39    1    0     120.828      2.779      0.010      0.021      0.300
 C9   N2 #14     N4    63   39   65    0     111.013     -1.074     -0.004      0.008      0.741
 N4   N2 #14     C9    65   39   63    0     111.013     -1.074      0.010     -0.014      0.506
 C9   N3 #15     C10   63   66   64    0     102.958     -0.821      0.001      0.000      0.213
 C10  N3 #15     C9    64   66   63    0     102.958     -0.821     -0.004     -0.002     -0.173
 C10  N4 #16     N2    64   65   39    0     101.170     -0.380      0.001     -0.001      0.644
 N2   N4 #16     C10   39   65   64    0     101.170     -0.380      0.010     -0.005      0.528

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6574


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   C2   C6 #7         12 37 37 37        -0.096       0.000      0.035
 CL1  C1   C6   C2 #3         12 37 37 37         0.095       0.000      0.035
 C2   C1   C6   CL1 #1        37 37 37 12        -0.096       0.000      0.035
 C1   C2   C3   H1 #18        37 37 37  5         0.266       0.000      0.015
 C1   C2   H1   C3 #4         37 37  5 37        -0.268       0.000      0.015
 C3   C2   H1   C1 #2         37 37  5 37         0.266       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5         0.178       0.000      0.015
 C2   C3   H2   C4 #5         37 37  5 37        -0.178       0.000      0.015
 C4   C3   H2   C2 #3         37 37  5 37         0.181       0.000      0.015
 C3   C4   C5   C7 #8         37 37 37  3         0.944       0.001      0.027
 C3   C4   C7   C5 #6         37 37  3 37        -0.931       0.001      0.027
 C5   C4   C7   C3 #4         37 37  3 37         0.927       0.001      0.027
 C4   C5   C6   H3 #20        37 37 37  5         0.287       0.000      0.015
 C4   C5   H3   C6 #7         37 37  5 37        -0.292       0.000      0.015
 C6   C5   H3   C4 #5         37 37  5 37         0.287       0.000      0.015
 C1   C6   C5   H4 #21        37 37 37  5        -0.244       0.000      0.015
 C1   C6   H4   C5 #6         37 37  5 37         0.245       0.000      0.015
 C5   C6   H4   C1 #2         37 37  5 37        -0.244       0.000      0.015
 C4   C7   C8   N1 #13        37  3  1 67        -0.101       0.000      0.130
 C4   C7   N1   C8 #9         37  3 67  1         0.104       0.000      0.130
 C8   C7   N1   C4 #5          1  3 67 37        -0.099       0.000      0.130
 N2   C9   N3   H7 #24        39 63 66  5         0.280       0.000      0.068
 N2   C9   H7   N3 #15        39 63  5 66        -0.317       0.000      0.068
 N3   C9   H7   N2 #14        66 63  5 39         0.330       0.000      0.068
 N3   C10  N4   H8 #25        66 64 65  5         0.000       0.000      0.094
 N3   C10  H8   N4 #16        66 64  5 65         0.000       0.000      0.094
 N4   C10  H8   N3 #15        65 64  5 66         0.000       0.000      0.094
 C7   N1   C11  O1 #17         3 67  1 32         0.664       0.001      0.070
 C7   N1   O1   C11 #12        3 67 32  1        -0.638       0.001      0.070
 C11  N1   O1   C7 #8          1 67 32  3         0.621       0.001      0.070
 C8   N2   C9   N4 #16         1 39 63 65         2.002       0.002      0.020
 C8   N2   N4   C9 #10         1 39 65 63        -1.834       0.001      0.020
 C9   N2   N4   C8 #9         63 39 65  1         1.687       0.001      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0087


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #2      C2 #3      C3       12  37  37  37     0    -179.944     0.000   0.000   7.000   0.000
 CL1  C1 #2      C2 #3      H1       12  37  37   5     0       0.364     0.000   0.000   7.000   0.000
 CL1  C1 #2      C6 #7      C5       12  37  37  37     0     179.995     0.000   0.000   7.000   0.000
 CL1  C1 #2      C6 #7      H4       12  37  37   5     0      -0.288     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4       37  37  37  37     0       0.210     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H2       37  37  37   5     0    -179.586     0.000   0.000   7.000   0.000
 C1   C6 #7      C5 #6      C4       37  37  37  37     0      -0.310     0.000   0.000   7.000   0.000
 C1   C6 #7      C5 #6      H3       37  37  37   5     0     179.361     0.001   0.000   7.000   0.000
 C2   C1 #2      C6 #7      C5       37  37  37  37     0      -0.116     0.000   0.000   7.000   0.000
 C2   C1 #2      C6 #7      H4       37  37  37   5     0     179.601     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C5       37  37  37  37     0      -0.646     0.001   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C7       37  37  37   3     0    -179.559     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C6       37  37  37  37     0       0.167     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      C6       37  37  37  37     0       0.696     0.001   0.000   7.000   0.000
 C3   C4 #5      C5 #6      H3       37  37  37   5     0    -178.969     0.002   0.000   7.000   0.000
 C3   C4 #5      C7 #8      C8       37  37   3   1     1      76.664     2.299   0.000   2.428   0.000
 C3   C4 #5      C7 #8      N1       37  37   3  67     1    -103.456     2.365   0.000   2.500   0.000
 C4   C3 #4      C2 #3      H1       37  37  37   5     0     179.904     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H4       37  37  37   5     0     179.972     0.000   0.000   7.000   0.000
 C4   C7 #8      C8 #9      N2       37   3   1  39     2    -103.353     0.761   0.000   0.500   0.350
 C4   C7 #8      C8 #9      H5       37   3   1   5     2     134.520     0.048   0.000   0.000   0.056
 C4   C7 #8      C8 #9      H6       37   3   1   5     2      15.848     0.047   0.000   0.000   0.056
 C4   C7 #8      N1 #13     C11      37   3  67   1     0       2.325     0.020   0.000  12.000   0.000
 C4   C7 #8      N1 #13     O1       37   3  67  32     0    -176.910     0.035   0.000  12.000   0.000
 C5   C4 #5      C3 #4      H2       37  37  37   5     0     179.147     0.002   0.000   7.000   0.000
 C5   C4 #5      C7 #8      C8       37  37   3   1     1    -102.269     2.318   0.000   2.428   0.000
 C5   C4 #5      C7 #8      N1       37  37   3  67     1      77.611     2.385   0.000   2.500   0.000
 C6   C1 #2      C2 #3      H1       37  37  37   5     0    -179.525     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      C7       37  37  37   3     0     179.614     0.000   0.000   7.000   0.000
 C7   C4 #5      C3 #4      H2        3  37  37   5     0       0.233     0.000   0.000   7.000   0.000
 C7   C4 #5      C5 #6      H3        3  37  37   5     0      -0.051     0.000   0.000   7.000   0.000
 C7   C8 #9      N2 #14     C9        3   1  39  63     0    -101.924     0.000   0.000   0.000   0.000
 C7   C8 #9      N2 #14     N4        3   1  39  65     0      80.407     0.000   0.000   0.000   0.000
 C7   N1 #13     C11 #12    H9        3  67   1   5     0     171.600     0.000   0.000   0.000   0.000
 C7   N1 #13     C11 #12    H10       3  67   1   5     0      52.521     0.000   0.000   0.000   0.000
 C7   N1 #13     C11 #12    H11       3  67   1   5     0     -69.201     0.000   0.000   0.000   0.000
 C8   C7 #8      N1 #13     C11       1   3  67   1     0    -177.792     0.018   0.000  12.000   0.000
 C8   C7 #8      N1 #13     O1        1   3  67  32     0       2.973     0.032   0.000  12.000   0.000
 C8   N2 #14     C9 #10     N3        1  39  63  66     0    -177.326     0.009   0.000   4.000   0.000
 C8   N2 #14     C9 #10     H7        1  39  63   5     0       3.010     0.011   0.000   4.000   0.000
 C8   N2 #14     N4 #16     C10       1  39  65  64     0     177.514     0.008   0.000   4.000   0.000
 C9   N2 #14     C8 #9      H5       63  39   1   5     0      21.729    -0.080   0.000   0.000  -0.113
 C9   N2 #14     C8 #9      H6       63  39   1   5     0     137.017    -0.092   0.000   0.000  -0.113
 C9   N2 #14     N4 #16     C10      63  39  65  64     0      -0.521     0.000   0.000   4.000   0.000
 C9   N3 #15     C10 #11    N4       63  66  64  65     0      -0.069     0.000   0.000   7.000   0.000
 C9   N3 #15     C10 #11    H8       63  66  64   5     0     179.944     0.000   0.000   7.000   0.000
 C10  N3 #15     C9 #10     N2       64  66  63  39     0      -0.270     0.000   0.000   7.000   0.000
 C10  N3 #15     C9 #10     H7       64  66  63   5     0     179.380     0.001   0.000   7.000   0.000
 N1   C7 #8      C8 #9      N2       67   3   1  39     0      76.760     0.433   0.000   0.400   0.300
 N1   C7 #8      C8 #9      H5       67   3   1   5     0     -45.367     0.244   0.000   0.400   0.300
 N1   C7 #8      C8 #9      H6       67   3   1   5     0    -164.039     0.080   0.000   0.400   0.300
 N2   N4 #16     C10 #11    N3       39  65  64  66     0       0.366     0.000   0.000   7.000   0.000
 N2   N4 #16     C10 #11    H8       39  65  64   5     0    -179.646     0.000   0.000   7.000   0.000
 N3   C9 #10     N2 #14     N4       66  63  39  65     0       0.529     0.000   0.000   4.000   0.000
 N4   N2 #14     C8 #9      H5       65  39   1   5     0    -155.939     0.000   0.000   0.000   0.000
 N4   N2 #14     C8 #9      H6       65  39   1   5     0     -40.651     0.000   0.000   0.000   0.000
 N4   N2 #14     C9 #10     H7       65  39  63   5     0    -179.135     0.001   0.000   4.000   0.000
 O1   N1 #13     C11 #12    H9       32  67   1   5     0      -9.143     0.000   0.000   0.000   0.000
 O1   N1 #13     C11 #12    H10      32  67   1   5     0    -128.223     0.000   0.000   0.000   0.000
 O1   N1 #13     C11 #12    H11      32  67   1   5     0     110.056     0.000   0.000   0.000   0.000
 H1   C2 #3      C3 #4      H2        5  37  37   5     0       0.108     0.000   0.000   7.000   0.000
 H3   C5 #6      C6 #7      H4        5  37  37   5     0      -0.358     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    10.9529


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.770    25.047    56.456   -31.408   -16.190    10.913

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      CL1 #1      3.998   -0.130    0.214   -0.344    1.634  4.142  0.136 
 C4 #5      CL1 #1      4.495   -0.112    0.047   -0.160   -1.115  4.142  0.136 
 C4 #5      C1 #2       2.775    4.244    6.182   -1.938    1.345  4.193  0.068 
 C5 #6      CL1 #1      3.997   -0.130    0.215   -0.344    1.634  4.142  0.136 
 C5 #6      C2 #3       2.800    3.887    5.717   -1.830    1.966  4.193  0.068 
 C6 #7      C3 #4       2.800    3.888    5.718   -1.830    1.966  4.193  0.068 
 C7 #8      C1 #2       4.239   -0.064    0.043   -0.107   -1.962  4.095  0.067 
 C7 #8      C2 #3       3.750   -0.036    0.202   -0.238    1.408  4.095  0.067 
 C7 #8      C6 #7       3.747   -0.035    0.204   -0.239    1.409  4.095  0.067 
 C8 #9      C2 #3       4.569   -0.048    0.015   -0.063   -3.414  4.075  0.067 
 C8 #9      C3 #4       3.296    0.324    0.852   -0.527   -3.534  4.075  0.067 
 C8 #9      C5 #6       3.499    0.074    0.432   -0.358   -3.332  4.075  0.067 
 C9 #10     C4 #5       4.643   -0.051    0.018   -0.069    0.223  4.193  0.068 
 C9 #10     C7 #8       3.449    0.136    0.545   -0.409   -0.372  4.095  0.067 
 C10 #11    C3 #4       4.601   -0.053    0.020   -0.074   -3.920  4.193  0.068 
 C10 #11    C7 #8       4.247   -0.064    0.042   -0.105   -4.050  4.095  0.067 
 C10 #11    C8 #9       3.473    0.096    0.473   -0.377    8.193  4.075  0.067 
 C11 #12    C3 #4       3.731   -0.036    0.201   -0.236   -1.304  4.075  0.067 
 C11 #12    C4 #5       2.920    1.811    2.957   -1.146    0.716  4.075  0.067 
 C11 #12    C5 #6       3.386    0.188    0.631   -0.443   -1.435  4.075  0.067 
 C11 #12    C6 #7       4.446   -0.054    0.021   -0.075   -1.097  4.075  0.067 
 C11 #12    C8 #9       3.820   -0.066    0.100   -0.165    2.017  3.938  0.068 
 N1 #13     C2 #3       4.635   -0.043    0.011   -0.054   -5.635  4.035  0.067 
 N1 #13     C3 #4       3.396    0.138    0.550   -0.412   -5.745  4.035  0.067 
 N1 #13     C5 #6       3.209    0.441    1.035   -0.594   -6.075  4.035  0.067 
 N1 #13     C6 #7       4.500   -0.049    0.016   -0.066   -5.802  4.035  0.067 
 N1 #13     C9 #10      3.649   -0.023    0.236   -0.259    1.736  4.035  0.067 
 N2 #14     C3 #4       3.701   -0.023    0.243   -0.266   -4.170  4.095  0.069 
 N2 #14     C4 #5       3.456    0.132    0.547   -0.415    1.923  4.095  0.069 
 N2 #14     C5 #6       4.648   -0.047    0.013   -0.060   -3.329  4.095  0.069 
 N2 #14     C11 #12     4.440   -0.050    0.016   -0.066    2.299  3.961  0.070 
 N2 #14     N1 #13      3.093    0.527    1.189   -0.662   13.189  3.915  0.072 
 N3 #15     C8 #9       3.594   -0.058    0.134   -0.192  -12.233  3.795  0.067 
 N4 #16     C2 #3       4.606   -0.046    0.013   -0.059    7.561  4.055  0.068 
 N4 #16     C3 #4       3.442    0.111    0.505   -0.395   10.083  4.055  0.068 
 N4 #16     C4 #5       3.706   -0.035    0.210   -0.244   -5.387  4.055  0.068 
 N4 #16     C7 #8       3.179    0.352    0.912   -0.559    7.806  3.938  0.070 
 N4 #16     N1 #13      3.994   -0.069    0.047   -0.116  -30.758  3.866  0.072 
 O1 #17     C3 #4       4.520   -0.042    0.011   -0.054    6.900  3.955  0.064 
 O1 #17     C4 #5       3.604   -0.030    0.206   -0.236   -3.719  3.955  0.064 
 O1 #17     C5 #6       4.354   -0.050    0.018   -0.069    7.160  3.955  0.064 
 O1 #17     C8 #9       2.661    2.395    3.761   -1.366  -18.410  3.795  0.069 
 O1 #17     C9 #10      3.176    0.358    0.893   -0.534   -2.378  3.955  0.064 
 O1 #17     N2 #14      3.088    0.355    0.921   -0.566  -21.036  3.823  0.071 
 O1 #17     N4 #16      4.238   -0.051    0.016   -0.067   34.650  3.767  0.072 
 H1 #18     CL1 #1      2.855    0.580    1.157   -0.577   -2.276  3.713  0.053 
 H1 #18     C4 #5       3.395   -0.003    0.098   -0.101    0.935  3.793  0.025 
 H1 #18     C5 #6       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H1 #18     C6 #7       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #19     C1 #2       3.399   -0.004    0.096   -0.101    1.917  3.793  0.025 
 H2 #19     C5 #6       3.421   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H2 #19     C6 #7       3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H2 #19     C7 #8       2.705    0.470    0.841   -0.371   -1.942  3.633  0.027 
 H2 #19     C8 #9       3.273   -0.012    0.092   -0.104    4.745  3.599  0.028 
 H2 #19     C10 #11     3.725   -0.024    0.031   -0.055    4.830  3.793  0.025 
 H2 #19     N1 #13      3.531   -0.030    0.030   -0.060    7.372  3.526  0.030 
 H2 #19     N2 #14      3.227    0.001    0.124   -0.123    4.772  3.633  0.028 
 H2 #19     N4 #16      2.718    0.369    0.712   -0.344  -12.720  3.563  0.030 
 H2 #19     H1 #18      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H3 #20     C1 #2       3.399   -0.004    0.096   -0.101    1.917  3.793  0.025 
 H3 #20     C2 #3       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H3 #20     C3 #4       3.420   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H3 #20     C7 #8       2.697    0.488    0.865   -0.377   -1.947  3.633  0.027 
 H3 #20     C8 #9       3.627   -0.028    0.025   -0.053    4.289  3.599  0.028 
 H3 #20     C11 #12     3.408   -0.024    0.056   -0.080    1.426  3.599  0.028 
 H3 #20     N1 #13      3.204   -0.013    0.101   -0.114    8.113  3.526  0.030 
 H4 #21     CL1 #1      2.851    0.594    1.177   -0.583   -2.280  3.713  0.053 
 H4 #21     C2 #3       3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H4 #21     C3 #4       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H4 #21     C4 #5       3.397   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H4 #21     H3 #20      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H5 #22     C4 #5       3.376   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H5 #22     C5 #6       4.053   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H5 #22     C9 #10      2.670    0.816    1.290   -0.474    0.000  3.793  0.025 
 H5 #22     N1 #13      2.659    0.442    0.821   -0.379    0.000  3.526  0.030 
 H5 #22     N4 #16      3.290   -0.019    0.081   -0.100    0.000  3.563  0.030 
 H5 #22     O1 #17      2.476    0.692    1.196   -0.504    0.000  3.368  0.034 
 H6 #23     C3 #4       3.243    0.032    0.168   -0.136    0.000  3.793  0.025 
 H6 #23     C4 #5       2.641    0.921    1.430   -0.509    0.000  3.793  0.025 
 H6 #23     C5 #6       3.385   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H6 #23     C9 #10      3.271    0.023    0.152   -0.129    0.000  3.793  0.025 
 H6 #23     C10 #11     3.773   -0.025    0.026   -0.051    0.000  3.793  0.025 
 H6 #23     N1 #13      3.311   -0.024    0.067   -0.092    0.000  3.526  0.030 
 H6 #23     N4 #16      2.581    0.713    1.191   -0.478    0.000  3.563  0.030 
 H7 #24     C7 #8       3.713   -0.027    0.021   -0.048   -1.896  3.633  0.027 
 H7 #24     C8 #9       2.864    0.182    0.429   -0.247    4.058  3.599  0.028 
 H7 #24     C10 #11     3.157    0.067    0.229   -0.162    4.263  3.793  0.025 
 H7 #24     N1 #13      3.625   -0.029    0.021   -0.051    7.183  3.526  0.030 
 H7 #24     N4 #16      3.260   -0.016    0.090   -0.106   -7.976  3.563  0.030 
 H7 #24     O1 #17      2.805    0.092    0.318   -0.226  -11.042  3.368  0.034 
 H7 #24     H5 #22      2.602    0.009    0.111   -0.102    0.000  2.970  0.022 
 H8 #25     C9 #10      3.139    0.076    0.244   -0.168    0.428  3.793  0.025 
 H8 #25     N2 #14      3.118    0.032    0.186   -0.153    3.703  3.633  0.028 
 H9 #26     C4 #5       3.984   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H9 #26     C7 #8       3.326   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H9 #26     O1 #17      2.416    0.927    1.517   -0.590    0.000  3.368  0.034 
 H10 #27    C3 #4       3.221    0.039    0.182   -0.142    0.000  3.793  0.025 
 H10 #27    C4 #5       2.810    0.449    0.791   -0.342    0.000  3.793  0.025 
 H10 #27    C5 #6       3.446   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H10 #27    C7 #8       2.728    0.420    0.771   -0.351    0.000  3.633  0.027 
 H10 #27    O1 #17      3.103   -0.021    0.096   -0.118    0.000  3.368  0.034 
 H11 #28    C3 #4       3.998   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H11 #28    C4 #5       2.993    0.184    0.412   -0.228    0.000  3.793  0.025 
 H11 #28    C5 #6       2.974    0.203    0.441   -0.238    0.000  3.793  0.025 
 H11 #28    C6 #7       3.965   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H11 #28    C7 #8       2.825    0.258    0.539   -0.281    0.000  3.633  0.027 
 H11 #28    O1 #17      2.991    0.001    0.150   -0.149    0.000  3.368  0.034 
 H11 #28    H3 #20      2.779   -0.017    0.050   -0.067    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KANWEB

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           8           2
  EXOCYCLIC MULT BOND           9           3
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        65    N2 #3        65    N3 #4        42
 N4 #5        42    N5 #6        42    N6 #7        42    C1 #8        64
 C2 #9        64    C3 #10        2    C4 #11        2    C5 #12        2
 C6 #13        2    C7 #14        2    C8 #15        2    C9 #16        4
 C10 #17       4    C11 #18       4    C12 #19       4    H1 #20        5
 H2 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5A    N2 #3       N5A    N3 #4       NSP 
 N4 #5       NSP    N5 #6       NSP    N6 #7       NSP    C1 #8       C5B 
 C2 #9       C5B    C3 #10      C=C    C4 #11      C=C    C5 #12      C=C 
 C6 #13      C=C    C7 #14      C=C    C8 #15      C=C    C9 #16      CSP 
 C10 #17     CSP    C11 #18     CSP    C12 #19     CSP    H1 #20      HC  
 H2 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.441    N1 #2     -0.510    N2 #3     -0.510    N3 #4     -0.557
 N4 #5     -0.557    N5 #6     -0.557    N6 #7     -0.557    C1 #8      0.243
 C2 #9      0.243    C3 #10     0.046    C4 #11     0.046    C5 #12    -0.150
 C6 #13    -0.150    C7 #14     0.130    C8 #15     0.130    C9 #16     0.492
 C10 #17    0.492    C11 #18    0.492    C12 #19    0.492    H1 #20     0.150
 H2 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 N4 #5      0.000    N5 #6      0.000    N6 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    H1 #20     0.000
 H2 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.60201
 
 Bond Stretching          5.70639
 Angle Bending            8.06118
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.81717
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -1.10600
     Total Torsion       -1.10600
 Nonbonded
     vdW Repulsion       58.86193
     vdW Attraction     -30.56691
     Net vdW             28.29503
 Electrostatic          -37.53741
 
     RMS gradient =  4.15E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #2         44   65     0      1.664    1.684   -0.020     0.104     3.374
 S1 #1      N2 #3         44   65     0      1.664    1.684   -0.020     0.104     3.374
 N1 #2      C1 #8         65   64     0      1.336    1.335    0.001     0.001     8.258
 N2 #3      C2 #9         65   64     0      1.336    1.335    0.001     0.000     8.258
 N3 #4      C9 #16        42    4     0      1.161    1.160    0.001     0.001    16.582
 N4 #5      C10 #17       42    4     0      1.161    1.160    0.001     0.001    16.582
 N5 #6      C11 #18       42    4     0      1.160    1.160    0.000     0.000    16.582
 N6 #7      C12 #19       42    4     0      1.160    1.160    0.000     0.000    16.582
 C1 #8      C2 #9         64   64     0      1.464    1.418    0.046     0.600     4.313
 C1 #8      C3 #10        64    2     1      1.460    1.411    0.049     0.917     5.754
 C2 #9      C4 #11        64    2     1      1.460    1.411    0.049     0.916     5.754
 C3 #10     C5 #12         2    2     1      1.478    1.430    0.048     0.793     5.310
 C3 #10     C7 #14         2    2     0      1.362    1.333    0.029     0.551     9.505
 C4 #11     C6 #13         2    2     1      1.478    1.430    0.048     0.793     5.310
 C4 #11     C8 #15         2    2     0      1.362    1.333    0.029     0.551     9.505
 C5 #12     C6 #13         2    2     0      1.345    1.333    0.012     0.098     9.505
 C5 #12     H1 #20         2    5     0      1.090    1.083    0.007     0.018     5.170
 C6 #13     H2 #21         2    5     0      1.090    1.083    0.007     0.018     5.170
 C7 #14     C9 #16         2    4     1      1.428    1.415    0.013     0.065     5.657
 C7 #14     C11 #18        2    4     1      1.427    1.415    0.012     0.056     5.657
 C8 #15     C10 #17        2    4     1      1.428    1.415    0.013     0.065     5.657
 C8 #15     C12 #19        2    4     1      1.427    1.415    0.012     0.056     5.657

      TOTAL BOND STRAIN ENERGY =     5.7064


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.706    101.147     -1.441      0.070      1.530
 S1   N1 #2      C1    44   65   64    0     106.320    103.829      2.491      0.191      1.430
 S1   N2 #3      C2    44   65   64    0     106.320    103.829      2.491      0.191      1.430
 N1   C1 #8      C2    65   64   64    0     113.827    113.570      0.257      0.001      0.916
 N1   C1 #8      C3    65   64    2    1     124.693    125.781     -1.088      0.024      0.907
 C2   C1 #8      C3    64   64    2    1     121.479    125.433     -3.954      0.287      0.816
 N2   C2 #9      C1    65   64   64    0     113.828    113.570      0.258      0.001      0.916
 N2   C2 #9      C4    65   64    2    1     124.693    125.781     -1.088      0.024      0.907
 C1   C2 #9      C4    64   64    2    1     121.479    125.433     -3.954      0.287      0.816
 C1   C3 #10     C5    64    2    2    2     114.721    121.998     -7.277      1.048      0.859
 C1   C3 #10     C7    64    2    2    1     124.318    123.528      0.790      0.012      0.866
 C5   C3 #10     C7     2    2    2    1     120.960    121.550     -0.590      0.006      0.747
 C2   C4 #11     C6    64    2    2    2     114.722    121.998     -7.276      1.048      0.859
 C2   C4 #11     C8    64    2    2    1     124.318    123.528      0.790      0.012      0.866
 C6   C4 #11     C8     2    2    2    1     120.960    121.550     -0.590      0.006      0.747
 C3   C5 #12     C6     2    2    2    1     123.799    121.550      2.249      0.082      0.747
 C3   C5 #12     H1     2    2    5    1     119.444    118.442      1.002      0.010      0.463
 C6   C5 #12     H1     2    2    5    0     116.756    121.004     -4.248      0.218      0.535
 C4   C6 #13     C5     2    2    2    1     123.799    121.550      2.249      0.082      0.747
 C4   C6 #13     H2     2    2    5    1     119.445    118.442      1.003      0.010      0.463
 C5   C6 #13     H2     2    2    5    0     116.756    121.004     -4.248      0.218      0.535
 C3   C7 #14     C9     2    2    4    1     123.951    121.053      2.898      0.163      0.902
 C3   C7 #14     C11    2    2    4    1     121.460    121.053      0.407      0.003      0.902
 C9   C7 #14     C11    4    2    4    2     114.589    124.158     -9.569      1.782      0.832
 C4   C8 #15     C10    2    2    4    1     123.951    121.053      2.898      0.163      0.902
 C4   C8 #15     C12    2    2    4    1     121.460    121.053      0.407      0.003      0.902
 C10  C8 #15     C12    4    2    4    2     114.589    124.158     -9.569      1.782      0.832
 N3   C9 #16     C7    42    4    2    1     176.546    180.000     -3.454      0.124      0.474
 N4   C10 #17    C8    42    4    2    1     176.546    180.000     -3.454      0.124      0.474
 N5   C11 #18    C7    42    4    2    1     177.908    180.000     -2.092      0.045      0.474
 N6   C12 #19    C8    42    4    2    1     177.908    180.000     -2.092      0.045      0.474

     TOTAL ANGLE STRAIN ENERGY =     8.0612


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.706     -1.441     -0.020      0.022      0.300
 N2   S1 #1      N1    65   44   65    0      99.706     -1.441     -0.020      0.022      0.300
 S1   N1 #2      C1    44   65   64    0     106.320      2.491     -0.020     -0.104      0.816
 C1   N1 #2      S1    64   65   44    0     106.320      2.491      0.001      0.003      0.543
 S1   N2 #3      C2    44   65   64    0     106.320      2.491     -0.020     -0.104      0.816
 C2   N2 #3      S1    64   65   44    0     106.320      2.491      0.001      0.003      0.543
 N1   C1 #8      C2    65   64   64    0     113.827      0.257      0.001      0.000      0.403
 C2   C1 #8      N1    64   64   65    0     113.827      0.257      0.046      0.002      0.079
 N1   C1 #8      C3    65   64    2    1     124.693     -1.088      0.001     -0.001      0.300
 C3   C1 #8      N1     2   64   65    1     124.693     -1.088      0.049     -0.040      0.300
 C2   C1 #8      C3    64   64    2    1     121.479     -3.954      0.046     -0.137      0.300
 C3   C1 #8      C2     2   64   64    1     121.479     -3.954      0.049     -0.147      0.300
 N2   C2 #9      C1    65   64   64    0     113.828      0.258      0.001      0.000      0.403
 C1   C2 #9      N2    64   64   65    0     113.828      0.258      0.046      0.002      0.079
 N2   C2 #9      C4    65   64    2    1     124.693     -1.088      0.001     -0.001      0.300
 C4   C2 #9      N2     2   64   65    1     124.693     -1.088      0.049     -0.040      0.300
 C1   C2 #9      C4    64   64    2    1     121.479     -3.954      0.046     -0.137      0.300
 C4   C2 #9      C1     2   64   64    1     121.479     -3.954      0.049     -0.147      0.300
 C1   C3 #10     C5    64    2    2    3     114.721     -7.277      0.049     -0.271      0.300
 C5   C3 #10     C1     2    2   64    3     114.721     -7.277      0.048     -0.262      0.300
 C1   C3 #10     C7    64    2    2    2     124.318      0.790      0.049      0.029      0.300
 C7   C3 #10     C1     2    2   64    2     124.318      0.790      0.029      0.017      0.300
 C5   C3 #10     C7     2    2    2    1     120.960     -0.590      0.048     -0.018      0.250
 C7   C3 #10     C5     2    2    2    1     120.960     -0.590      0.029     -0.009      0.219
 C2   C4 #11     C6    64    2    2    3     114.722     -7.276      0.049     -0.271      0.300
 C6   C4 #11     C2     2    2   64    3     114.722     -7.276      0.048     -0.262      0.300
 C2   C4 #11     C8    64    2    2    2     124.318      0.790      0.049      0.029      0.300
 C8   C4 #11     C2     2    2   64    2     124.318      0.790      0.029      0.017      0.300
 C6   C4 #11     C8     2    2    2    1     120.960     -0.590      0.048     -0.018      0.250
 C8   C4 #11     C6     2    2    2    1     120.960     -0.590      0.029     -0.009      0.219
 C3   C5 #12     C6     2    2    2    1     123.799      2.249      0.048      0.067      0.250
 C6   C5 #12     C3     2    2    2    1     123.799      2.249      0.012      0.015      0.219
 C3   C5 #12     H1     2    2    5    1     119.444      1.002      0.048      0.032      0.267
 H1   C5 #12     C3     5    2    2    1     119.444      1.002      0.007      0.003      0.159
 C6   C5 #12     H1     2    2    5    0     116.756     -4.248      0.012     -0.027      0.207
 H1   C5 #12     C6     5    2    2    0     116.756     -4.248      0.007     -0.012      0.157
 C4   C6 #13     C5     2    2    2    1     123.799      2.249      0.048      0.067      0.250
 C5   C6 #13     C4     2    2    2    1     123.799      2.249      0.012      0.015      0.219
 C4   C6 #13     H2     2    2    5    1     119.445      1.003      0.048      0.032      0.267
 H2   C6 #13     C4     5    2    2    1     119.445      1.003      0.007      0.003      0.159
 C5   C6 #13     H2     2    2    5    0     116.756     -4.248      0.012     -0.027      0.207
 H2   C6 #13     C5     5    2    2    0     116.756     -4.248      0.007     -0.012      0.157
 C3   C7 #14     C9     2    2    4    2     123.951      2.898      0.029      0.064      0.300
 C9   C7 #14     C3     4    2    2    2     123.951      2.898      0.013      0.028      0.300
 C3   C7 #14     C11    2    2    4    2     121.460      0.407      0.029      0.009      0.300
 C11  C7 #14     C3     4    2    2    2     121.460      0.407      0.012      0.004      0.300
 C9   C7 #14     C11    4    2    4    3     114.589     -9.569      0.013     -0.092      0.300
 C11  C7 #14     C9     4    2    4    3     114.589     -9.569      0.012     -0.085      0.300
 C4   C8 #15     C10    2    2    4    2     123.951      2.898      0.029      0.064      0.300
 C10  C8 #15     C4     4    2    2    2     123.951      2.898      0.013      0.028      0.300
 C4   C8 #15     C12    2    2    4    2     121.460      0.407      0.029      0.009      0.300
 C12  C8 #15     C4     4    2    2    2     121.460      0.407      0.012      0.004      0.300
 C10  C8 #15     C12    4    2    4    3     114.589     -9.569      0.013     -0.092      0.300
 C12  C8 #15     C10    4    2    4    3     114.589     -9.569      0.012     -0.085      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.8172


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C3 #10        65 64 64  2         0.000       0.000      0.040
 N1   C1   C3   C2 #9         65 64  2 64         0.000       0.000      0.040
 C2   C1   C3   N1 #2         64 64  2 65         0.000       0.000      0.040
 N2   C2   C1   C4 #11        65 64 64  2         0.000       0.000      0.040
 N2   C2   C4   C1 #8         65 64  2 64         0.000       0.000      0.040
 C1   C2   C4   N2 #3         64 64  2 65         0.000       0.000      0.040
 C1   C3   C5   C7 #14        64  2  2  2         0.000       0.000      0.020
 C1   C3   C7   C5 #12        64  2  2  2         0.000       0.000      0.020
 C5   C3   C7   C1 #8          2  2  2 64         0.000       0.000      0.020
 C2   C4   C6   C8 #15        64  2  2  2         0.000       0.000      0.020
 C2   C4   C8   C6 #13        64  2  2  2         0.000       0.000      0.020
 C6   C4   C8   C2 #9          2  2  2 64         0.000       0.000      0.020
 C3   C5   C6   H1 #20         2  2  2  5         0.000       0.000      0.013
 C3   C5   H1   C6 #13         2  2  5  2         0.000       0.000      0.013
 C6   C5   H1   C3 #10         2  2  5  2         0.000       0.000      0.013
 C4   C6   C5   H2 #21         2  2  2  5         0.000       0.000      0.013
 C4   C6   H2   C5 #12         2  2  5  2         0.000       0.000      0.013
 C5   C6   H2   C4 #11         2  2  5  2         0.000       0.000      0.013
 C3   C7   C9   C11 #18        2  2  4  4         0.000       0.000      0.020
 C3   C7   C11  C9 #16         2  2  4  4         0.000       0.000      0.020
 C9   C7   C11  C3 #10         4  2  4  2         0.000       0.000      0.020
 C4   C8   C10  C12 #19        2  2  4  4         0.000       0.000      0.020
 C4   C8   C12  C10 #17        2  2  4  4         0.000       0.000      0.020
 C10  C8   C12  C4 #11         4  2  4  2         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      C1 #8      C2       44  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1   N1 #2      C1 #8      C3       44  65  64   2     0     180.000     0.000   0.000   7.000   0.000
 S1   N2 #3      C2 #9      C1       44  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1   N2 #3      C2 #9      C4       44  65  64   2     0    -180.000     0.000   0.000   7.000   0.000
 N1   S1 #1      N2 #3      C2       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #8      C2 #9      N2       65  64  64  65     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #8      C2 #9      C4       65  64  64   2     0     179.999     0.000   0.000   7.000   0.000
 N1   C1 #8      C3 #10     C5       65  64   2   2     1    -180.000     0.000   0.000   1.800   0.000
 N1   C1 #8      C3 #10     C7       65  64   2   2     1       0.000     0.000   0.000   1.800   0.000
 N2   S1 #1      N1 #2      C1       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N2   C2 #9      C1 #8      C3       65  64  64   2     0    -180.000     0.000   0.000   7.000   0.000
 N2   C2 #9      C4 #11     C6       65  64   2   2     1     180.000     0.000   0.000   1.800   0.000
 N2   C2 #9      C4 #11     C8       65  64   2   2     1      -0.001     0.000   0.000   1.800   0.000
 C1   C2 #9      C4 #11     C6       64  64   2   2     1       0.000     0.000   0.000   1.800   0.000
 C1   C2 #9      C4 #11     C8       64  64   2   2     1     180.000     0.000   0.000   1.800   0.000
 C1   C3 #10     C5 #12     C6       64   2   2   2     1       0.000     0.000   0.000   1.800   0.000
 C1   C3 #10     C5 #12     H1       64   2   2   5     1    -180.000     0.000   0.000   1.800   0.000
 C1   C3 #10     C7 #14     C9       64   2   2   4     0       0.000     0.000   0.000  12.000   0.000
 C1   C3 #10     C7 #14     C11      64   2   2   4     0    -180.000     0.000   0.000  12.000   0.000
 C2   C1 #8      C3 #10     C5       64  64   2   2     1       0.000     0.000   0.000   1.800   0.000
 C2   C1 #8      C3 #10     C7       64  64   2   2     1    -180.000     0.000   0.000   1.800   0.000
 C2   C4 #11     C6 #13     C5       64   2   2   2     1       0.000     0.000   0.000   1.800   0.000
 C2   C4 #11     C6 #13     H2       64   2   2   5     1     179.999     0.000   0.000   1.800   0.000
 C2   C4 #11     C8 #15     C10      64   2   2   4     0       0.001     0.000   0.000  12.000   0.000
 C2   C4 #11     C8 #15     C12      64   2   2   4     0    -180.000     0.000   0.000  12.000   0.000
 C3   C1 #8      C2 #9      C4        2  64  64   2     0       0.000     0.000   0.000   7.000   0.000
 C3   C5 #12     C6 #13     C4        2   2   2   2     0       0.000     0.000   0.000  12.000   0.000
 C3   C5 #12     C6 #13     H2        2   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C4   C6 #13     C5 #12     H1        2   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C5   C3 #10     C7 #14     C9        2   2   2   4     0     179.999     0.000   0.000  12.000   0.000
 C5   C3 #10     C7 #14     C11       2   2   2   4     0       0.000     0.000   0.000  12.000   0.000
 C5   C6 #13     C4 #11     C8        2   2   2   2     1    -179.999     0.000   0.094   1.621   0.877
 C6   C4 #11     C8 #15     C10       2   2   2   4     0     180.000     0.000   0.000  12.000   0.000
 C6   C4 #11     C8 #15     C12       2   2   2   4     0       0.000     0.000   0.000  12.000   0.000
 C6   C5 #12     C3 #10     C7        2   2   2   2     1    -180.000     0.000   0.094   1.621   0.877
 C7   C3 #10     C5 #12     H1        2   2   2   5     1       0.000    -0.553   0.317   1.421  -0.870
 C8   C4 #11     C6 #13     H2        2   2   2   5     1       0.000    -0.553   0.317   1.421  -0.870
 H1   C5 #12     C6 #13     H2        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.1060


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.242    28.295    58.862   -30.567   -37.537     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #4      S1 #1       4.731   -0.088    0.024   -0.112  -17.079  4.162  0.130 
 N3 #4      N1 #2       3.228    0.209    0.694   -0.485   28.752  3.890  0.072 
 N4 #5      S1 #1       4.731   -0.088    0.024   -0.112  -17.079  4.162  0.130 
 N4 #5      N2 #3       3.228    0.209    0.694   -0.485   28.752  3.890  0.072 
 N5 #6      N3 #4       4.339   -0.053    0.017   -0.070   23.483  3.890  0.072 
 N6 #7      N4 #5       4.339   -0.053    0.017   -0.070   23.483  3.890  0.072 
 C1 #8      N3 #4       3.796   -0.053    0.156   -0.209  -11.678  4.055  0.068 
 C2 #9      N4 #5       3.796   -0.053    0.156   -0.209  -11.678  4.055  0.068 
 C3 #10     S1 #1       3.843   -0.024    0.520   -0.545    1.299  4.286  0.134 
 C3 #10     N2 #3       3.707   -0.035    0.209   -0.244   -1.554  4.055  0.068 
 C3 #10     N3 #4       3.556    0.025    0.345   -0.319   -1.770  4.055  0.068 
 C3 #10     N5 #6       3.482    0.075    0.441   -0.366   -1.807  4.055  0.068 
 C4 #11     S1 #1       3.843   -0.024    0.520   -0.545    1.299  4.286  0.134 
 C4 #11     N1 #2       3.707   -0.035    0.209   -0.244   -1.554  4.055  0.068 
 C4 #11     N4 #5       3.556    0.025    0.345   -0.319   -1.770  4.055  0.068 
 C4 #11     N6 #7       3.482    0.075    0.441   -0.366   -1.807  4.055  0.068 
 C4 #11     C3 #10      2.989    1.959    3.167   -1.208    0.173  4.193  0.068 
 C5 #12     S1 #1       4.815   -0.095    0.029   -0.124   -4.519  4.286  0.134 
 C5 #12     N1 #2       3.744   -0.044    0.185   -0.229    5.017  4.055  0.068 
 C5 #12     N2 #3       4.176   -0.065    0.047   -0.112    6.006  4.055  0.068 
 C5 #12     N5 #6       3.568    0.019    0.331   -0.312    7.670  4.055  0.068 
 C5 #12     C2 #9       2.844    3.327    4.984   -1.656   -3.134  4.193  0.068 
 C6 #13     S1 #1       4.815   -0.095    0.029   -0.124   -4.519  4.286  0.134 
 C6 #13     N1 #2       4.176   -0.065    0.047   -0.112    6.006  4.055  0.068 
 C6 #13     N2 #3       3.744   -0.044    0.185   -0.229    5.017  4.055  0.068 
 C6 #13     N6 #7       3.568    0.019    0.331   -0.312    7.670  4.055  0.068 
 C6 #13     C1 #8       2.844    3.327    4.984   -1.656   -3.134  4.193  0.068 
 C7 #14     S1 #1       4.601   -0.115    0.053   -0.168    4.097  4.286  0.134 
 C7 #14     N1 #2       2.989    1.320    2.298   -0.977   -5.428  4.055  0.068 
 C7 #14     C2 #9       3.820   -0.031    0.218   -0.249    2.031  4.193  0.068 
 C7 #14     C4 #11      4.350   -0.064    0.042   -0.107    0.451  4.193  0.068 
 C7 #14     C6 #13      3.714    0.007    0.306   -0.299   -1.290  4.193  0.068 
 C8 #15     S1 #1       4.601   -0.115    0.053   -0.168    4.097  4.286  0.134 
 C8 #15     N2 #3       2.989    1.320    2.298   -0.977   -5.428  4.055  0.068 
 C8 #15     C1 #8       3.820   -0.031    0.218   -0.249    2.031  4.193  0.068 
 C8 #15     C3 #10      4.350   -0.064    0.042   -0.107    0.451  4.193  0.068 
 C8 #15     C5 #12      3.714    0.007    0.306   -0.299   -1.290  4.193  0.068 
 C9 #16     S1 #1       4.454   -0.125    0.077   -0.201   16.015  4.268  0.133 
 C9 #16     N1 #2       2.808    2.558    3.972   -1.414  -29.135  4.032  0.068 
 C9 #16     N5 #6       3.451    0.085    0.461   -0.376  -19.500  4.032  0.068 
 C9 #16     C1 #8       2.983    1.901    3.089   -1.188    9.811  4.174  0.068 
 C9 #16     C2 #9       4.445   -0.060    0.030   -0.090    8.826  4.174  0.068 
 C9 #16     C5 #12      3.813   -0.034    0.210   -0.245   -4.760  4.174  0.068 
 C10 #17    S1 #1       4.454   -0.125    0.077   -0.201   16.015  4.268  0.133 
 C10 #17    N2 #3       2.808    2.558    3.972   -1.414  -29.135  4.032  0.068 
 C10 #17    N6 #7       3.451    0.085    0.461   -0.376  -19.500  4.032  0.068 
 C10 #17    C1 #8       4.445   -0.060    0.030   -0.090    8.826  4.174  0.068 
 C10 #17    C2 #9       2.983    1.902    3.089   -1.188    9.811  4.174  0.068 
 C10 #17    C6 #13      3.813   -0.034    0.210   -0.245   -4.760  4.174  0.068 
 C11 #18    N1 #2       4.414   -0.054    0.021   -0.075  -18.651  4.032  0.068 
 C11 #18    N3 #4       3.409    0.125    0.532   -0.407  -19.740  4.032  0.068 
 C11 #18    C1 #8       3.802   -0.031    0.217   -0.249    7.724  4.174  0.068 
 C11 #18    C5 #12      2.868    2.920    4.447   -1.527   -6.301  4.174  0.068 
 C11 #18    C6 #13      4.212   -0.067    0.060   -0.128   -5.751  4.174  0.068 
 C12 #19    N2 #3       4.414   -0.054    0.021   -0.075  -18.651  4.032  0.068 
 C12 #19    N4 #5       3.409    0.125    0.532   -0.407  -19.740  4.032  0.068 
 C12 #19    C2 #9       3.802   -0.031    0.217   -0.249    7.724  4.174  0.068 
 C12 #19    C5 #12      4.212   -0.067    0.060   -0.128   -5.751  4.174  0.068 
 C12 #19    C6 #13      2.868    2.920    4.447   -1.527   -6.301  4.174  0.068 
 H1 #20     N5 #6       2.898    0.131    0.358   -0.227   -9.413  3.563  0.030 
 H1 #20     C1 #8       3.474   -0.013    0.074   -0.087    2.574  3.793  0.025 
 H1 #20     C2 #9       3.933   -0.023    0.015   -0.039    3.036  3.793  0.025 
 H1 #20     C4 #11      3.451   -0.011    0.080   -0.091    0.491  3.793  0.025 
 H1 #20     C7 #14      2.723    0.655    1.073   -0.418    1.751  3.793  0.025 
 H1 #20     C11 #18     2.534    1.326    1.969   -0.643    9.487  3.763  0.025 
 H2 #21     N6 #7       2.898    0.131    0.358   -0.227   -9.413  3.563  0.030 
 H2 #21     C1 #8       3.933   -0.023    0.015   -0.039    3.036  3.793  0.025 
 H2 #21     C2 #9       3.474   -0.013    0.074   -0.087    2.574  3.793  0.025 
 H2 #21     C3 #10      3.451   -0.011    0.080   -0.091    0.491  3.793  0.025 
 H2 #21     C8 #15      2.723    0.655    1.073   -0.418    1.751  3.793  0.025 
 H2 #21     C12 #19     2.534    1.326    1.969   -0.643    9.487  3.763  0.025 
 H2 #21     H1 #20      2.326    0.181    0.391   -0.210    2.358  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KANZOO

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  2 HAS   2 SUBRINGS
       PI PAIR ON O OR S          25
 SUBRING  1 has  2 PI electrons
       PI PAIR ON O OR S          24
       PI PAIR ON O OR S          23
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    N1 #4        38
 C1 #5        37    N2 #6        38    C2 #7        37    N3 #8        38
 C3 #9        37    N4 #10       38    C4 #11       37    C5 #12       37
 C6 #13       37    N5 #14       40    C7 #15        1    C8 #16        1
 C9 #17        1    C10 #18       1    C11 #19       1    C12 #20       1
 C13 #21       1    C14 #22       1    O1 #23        6    O2 #24        6
 O3 #25        6    O4 #26        6    H1 #27       28    H2 #28        5
 H3 #29        5    H4 #30        5    H5 #31        5    H6 #32        5
 H7 #33        5    H8 #34        5    H9 #35        5    H10 #36       5
 H11 #37       5    H12 #38       5    H13 #39       5    H14 #40      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     N1 #4       NPYD
 C1 #5       CB     N2 #6       NPYD   C2 #7       CB     N3 #8       NPYD
 C3 #9       CB     N4 #10      NPYD   C4 #11      CB     C5 #12      CB  
 C6 #13      CB     N5 #14      NC=N   C7 #15      CR     C8 #16      CR  
 C9 #17      CR     C10 #18     CR     C11 #19     CR     C12 #20     CR  
 C13 #21     CR     C14 #22     CR     O1 #23      OR     O2 #24      OR  
 O3 #25      OR     O4 #26      OR     H1 #27      HNCN   H2 #28      HC  
 H3 #29      HC     H4 #30      HC     H5 #31      HC     H6 #32      HC  
 H7 #33      HC     H8 #34      HC     H9 #35      HC     H10 #36     HC  
 H11 #37     HC     H12 #38     HC     H13 #39     HC     H14 #40     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    CL2 #2    -0.177    CL3 #3    -0.177    N1 #4     -0.620
 C1 #5      0.797    N2 #6     -0.620    C2 #7      0.487    N3 #8     -0.620
 C3 #9      0.797    N4 #10    -0.620    C4 #11     0.410    C5 #12     0.310
 C6 #13     0.310    N5 #14    -0.869    C7 #15     0.649    C8 #16     0.280
 C9 #17     0.280    C10 #18    0.280    C11 #19    0.280    C12 #20    0.560
 C13 #21    0.000    C14 #22    0.000    O1 #23    -0.560    O2 #24    -0.560
 O3 #25    -0.560    O4 #26    -0.680    H1 #27     0.400    H2 #28     0.000
 H3 #29     0.000    H4 #30     0.000    H5 #31     0.000    H6 #32     0.000
 H7 #33     0.000    H8 #34     0.000    H9 #35     0.000    H10 #36    0.000
 H11 #37    0.000    H12 #38    0.000    H13 #39    0.000    H14 #40    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    N1 #4      0.000
 C1 #5      0.000    N2 #6      0.000    C2 #7      0.000    N3 #8      0.000
 C3 #9      0.000    N4 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    N5 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    C12 #20    0.000
 C13 #21    0.000    C14 #22    0.000    O1 #23     0.000    O2 #24     0.000
 O3 #25     0.000    O4 #26     0.000    H1 #27     0.000    H2 #28     0.000
 H3 #29     0.000    H4 #30     0.000    H5 #31     0.000    H6 #32     0.000
 H7 #33     0.000    H8 #34     0.000    H9 #35     0.000    H10 #36    0.000
 H11 #37    0.000    H12 #38    0.000    H13 #39    0.000    H14 #40    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.28037
 
 Bond Stretching          2.89276
 Angle Bending           10.17109
 Out-of-Plane Bending    -0.97483
 Stretch-Bend             0.75603
 Bond Torsion
     Rotatable Bonds      9.42595
     Ring Bonds          19.89249
     Total Torsion       29.31844
 Nonbonded
     vdW Repulsion       86.39608
     vdW Attraction     -51.06391
     Net vdW             35.33216
 Electrostatic          -62.21528
 
     RMS gradient =  2.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #5         12   37     0      1.703    1.721   -0.018     0.080     3.378
 CL2 #2     C2 #7         12   37     0      1.728    1.721    0.007     0.012     3.378
 CL3 #3     C3 #9         12   37     0      1.703    1.721   -0.018     0.078     3.378
 N1 #4      C1 #5         38   37     0      1.333    1.333    0.000     0.000     5.737
 N1 #4      C5 #12        38   37     0      1.357    1.333    0.024     0.232     5.737
 C1 #5      N2 #6         37   38     0      1.325    1.333   -0.008     0.029     5.737
 N2 #6      C2 #7         38   37     0      1.348    1.333    0.015     0.095     5.737
 C2 #7      C6 #13        37   37     0      1.391    1.374    0.017     0.110     5.573
 N3 #8      C3 #9         38   37     0      1.332    1.333   -0.001     0.000     5.737
 N3 #8      C6 #13        38   37     0      1.355    1.333    0.022     0.189     5.737
 C3 #9      N4 #10        37   38     0      1.329    1.333   -0.004     0.006     5.737
 N4 #10     C4 #11        38   37     0      1.347    1.333    0.014     0.080     5.737
 C4 #11     C5 #12        37   37     0      1.403    1.374    0.029     0.312     5.573
 C4 #11     N5 #14        37   40     0      1.415    1.398    0.017     0.120     6.168
 C5 #12     C6 #13        37   37     0      1.390    1.374    0.016     0.095     5.573
 N5 #14     C7 #15        40    1     0      1.456    1.446    0.010     0.037     4.922
 N5 #14     H1 #27        40   28     0      1.025    1.018    0.007     0.025     6.576
 C7 #15     C8 #16         1    1     0      1.543    1.508    0.035     0.351     4.258
 C7 #15     O3 #25         1    6     0      1.438    1.418    0.020     0.136     5.047
 C7 #15     H2 #28         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #16     C9 #17         1    1     0      1.498    1.508   -0.010     0.029     4.258
 C8 #16     O1 #23         1    6     0      1.431    1.418    0.013     0.060     5.047
 C8 #16     H3 #29         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #17     C10 #18        1    1     0      1.516    1.508    0.008     0.019     4.258
 C9 #17     O2 #24         1    6     0      1.434    1.418    0.016     0.095     5.047
 C9 #17     H4 #30         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #18    C11 #19        1    1     0      1.534    1.508    0.026     0.199     4.258
 C10 #18    O3 #25         1    6     0      1.442    1.418    0.024     0.197     5.047
 C10 #18    H5 #31         1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #19    O4 #26         1    6     0      1.427    1.418    0.009     0.031     5.047
 C11 #19    H6 #32         1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #19    H7 #33         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #20    C13 #21        1    1     0      1.522    1.508    0.014     0.061     4.258
 C12 #20    C14 #22        1    1     0      1.525    1.508    0.017     0.087     4.258
 C12 #20    O1 #23         1    6     0      1.430    1.418    0.012     0.050     5.047
 C12 #20    O2 #24         1    6     0      1.430    1.418    0.012     0.051     5.047
 C13 #21    H8 #34         1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #21    H9 #35         1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #21    H10 #36        1    5     0      1.096    1.093    0.003     0.002     4.766
 C14 #22    H11 #37        1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #22    H12 #38        1    5     0      1.096    1.093    0.003     0.003     4.766
 C14 #22    H13 #39        1    5     0      1.095    1.093    0.002     0.001     4.766
 O4 #26     H14 #40        6   21     0      0.976    0.972    0.004     0.008     7.794

      TOTAL BOND STRAIN ENERGY =     2.8928


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C5    37   38   37    0     116.726    115.406      1.320      0.041      1.085
 CL1  C1 #5      N1    12   37   38    0     116.528    113.859      2.669      0.173      1.126
 CL1  C1 #5      N2    12   37   38    0     117.027    113.859      3.168      0.242      1.126
 N1   C1 #5      N2    38   37   38    0     126.431    128.938     -2.507      0.102      0.725
 C1   N2 #6      C2    37   38   37    0     113.933    115.406     -1.473      0.052      1.085
 CL2  C2 #7      N2    12   37   38    0     112.013    113.859     -1.846      0.085      1.126
 CL2  C2 #7      C6    12   37   37    0     120.764    118.495      2.269      0.106      0.950
 N2   C2 #7      C6    38   37   37    0     127.222    126.139      1.083      0.015      0.596
 C3   N3 #8      C6    37   38   37    0     115.982    115.406      0.576      0.008      1.085
 CL3  C3 #9      N3    12   37   38    0     116.674    113.859      2.815      0.192      1.126
 CL3  C3 #9      N4    12   37   38    0     116.860    113.859      3.001      0.218      1.126
 N3   C3 #9      N4    38   37   38    0     126.465    128.938     -2.473      0.099      0.725
 C3   N4 #10     C4    37   38   37    0     116.249    115.406      0.843      0.017      1.085
 N4   C4 #11     C5    38   37   37    0     123.407    126.139     -2.732      0.099      0.596
 N4   C4 #11     N5    38   37   40    0     118.729    123.755     -5.026      0.587      1.024
 C5   C4 #11     N5    37   37   40    0     117.622    121.633     -4.011      0.379      1.045
 N1   C5 #12     C4    38   37   37    0     121.961    126.139     -4.178      0.235      0.596
 N1   C5 #12     C6    38   37   37    0     123.748    126.139     -2.391      0.076      0.596
 C4   C5 #12     C6    37   37   37    0     114.281    119.977     -5.696      0.495      0.669
 C2   C6 #13     N3    37   37   38    0     124.469    126.139     -1.670      0.037      0.596
 C2   C6 #13     C5    37   37   37    0     111.932    119.977     -8.045      1.003      0.669
 N3   C6 #13     C5    38   37   37    0     123.599    126.139     -2.540      0.086      0.596
 C4   N5 #14     C7    37   40    1    0     115.248    107.349      7.899      1.079      0.835
 C4   N5 #14     H1    37   40   28    0     108.783    110.288     -1.505      0.033      0.662
 C7   N5 #14     H1     1   40   28    0     108.373    112.374     -4.001      0.249      0.689
 N5   C7 #15     C8    40    1    1    0     109.973    108.678      1.295      0.041      1.130
 N5   C7 #15     O3    40    1    6    0     107.696    110.779     -3.083      0.292      1.371
 N5   C7 #15     H2    40    1    5    0     111.905    109.870      2.035      0.064      0.719
 C8   C7 #15     O3     1    1    6    0     108.069    108.133     -0.064      0.000      0.992
 C8   C7 #15     H2     1    1    5    0     110.080    110.549     -0.469      0.003      0.636
 O3   C7 #15     H2     6    1    5    0     109.006    108.577      0.429      0.003      0.781
 C7   C8 #16     C9     1    1    1    0     103.838    109.608     -5.770      0.646      0.851
 C7   C8 #16     O1     1    1    6    0     113.723    108.133      5.590      0.653      0.992
 C7   C8 #16     H3     1    1    5    0     111.960    110.549      1.411      0.027      0.636
 C9   C8 #16     O1     1    1    6    0     105.843    108.133     -2.290      0.116      0.992
 C9   C8 #16     H3     1    1    5    0     112.959    110.549      2.410      0.080      0.636
 O1   C8 #16     H3     6    1    5    0     108.393    108.577     -0.184      0.001      0.781
 C8   C9 #17     C10    1    1    1    0     104.924    109.608     -4.684      0.423      0.851
 C8   C9 #17     O2     1    1    6    0     104.338    108.133     -3.795      0.322      0.992
 C8   C9 #17     H4     1    1    5    0     114.472    110.549      3.923      0.209      0.636
 C10  C9 #17     O2     1    1    6    0     110.329    108.133      2.196      0.103      0.992
 C10  C9 #17     H4     1    1    5    0     114.282    110.549      3.733      0.189      0.636
 O2   C9 #17     H4     6    1    5    0     108.035    108.577     -0.542      0.005      0.781
 C9   C10 #18    C11    1    1    1    0     113.788    109.608      4.180      0.317      0.851
 C9   C10 #18    O3     1    1    6    0     105.978    108.133     -2.155      0.103      0.992
 C9   C10 #18    H5     1    1    5    0     111.587    110.549      1.038      0.015      0.636
 C11  C10 #18    O3     1    1    6    0     108.957    108.133      0.824      0.015      0.992
 C11  C10 #18    H5     1    1    5    0     109.104    110.549     -1.445      0.029      0.636
 O3   C10 #18    H5     6    1    5    0     107.152    108.577     -1.425      0.035      0.781
 C10  C11 #19    O4     1    1    6    0     111.620    108.133      3.487      0.258      0.992
 C10  C11 #19    H6     1    1    5    0     110.385    110.549     -0.164      0.000      0.636
 C10  C11 #19    H7     1    1    5    0     109.930    110.549     -0.619      0.005      0.636
 O4   C11 #19    H6     6    1    5    0     108.187    108.577     -0.390      0.003      0.781
 O4   C11 #19    H7     6    1    5    0     107.408    108.577     -1.169      0.024      0.781
 H6   C11 #19    H7     5    1    5    0     109.227    108.836      0.391      0.002      0.516
 C13  C12 #20    C14    1    1    1    0     111.051    109.608      1.443      0.038      0.851
 C13  C12 #20    O1     1    1    6    0     109.455    108.133      1.322      0.038      0.992
 C13  C12 #20    O2     1    1    6    0     108.849    108.133      0.716      0.011      0.992
 C14  C12 #20    O1     1    1    6    0     108.467    108.133      0.334      0.002      0.992
 C14  C12 #20    O2     1    1    6    0     109.116    108.133      0.983      0.021      0.992
 O1   C12 #20    O2     6    1    6    0     109.892    111.368     -1.476      0.056      1.156
 C12  C13 #21    H8     1    1    5    0     111.338    110.549      0.789      0.009      0.636
 C12  C13 #21    H9     1    1    5    0     111.302    110.549      0.753      0.008      0.636
 C12  C13 #21    H10    1    1    5    0     110.599    110.549      0.050      0.000      0.636
 H8   C13 #21    H9     5    1    5    0     109.230    108.836      0.394      0.002      0.516
 H8   C13 #21    H10    5    1    5    0     107.186    108.836     -1.650      0.031      0.516
 H9   C13 #21    H10    5    1    5    0     107.005    108.836     -1.831      0.038      0.516
 C12  C14 #22    H11    1    1    5    0     111.277    110.549      0.728      0.007      0.636
 C12  C14 #22    H12    1    1    5    0     110.641    110.549      0.092      0.000      0.636
 C12  C14 #22    H13    1    1    5    0     111.286    110.549      0.737      0.008      0.636
 H11  C14 #22    H12    5    1    5    0     107.078    108.836     -1.758      0.035      0.516
 H11  C14 #22    H13    5    1    5    0     109.223    108.836      0.387      0.002      0.516
 H12  C14 #22    H13    5    1    5    0     107.160    108.836     -1.676      0.032      0.516
 C8   O1 #23     C12    1    6    1    0     106.232    106.926     -0.694      0.013      1.197
 C9   O2 #24     C12    1    6    1    0     105.554    106.926     -1.372      0.050      1.197
 C7   O3 #25     C10    1    6    1    0     108.700    106.926      1.774      0.082      1.197
 C11  O4 #26     H14    1    6   21    0     106.839    106.503      0.336      0.002      0.793

     TOTAL ANGLE STRAIN ENERGY =    10.1711


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C5    37   38   37    0     116.726      1.320      0.000      0.000     -0.342
 C5   N1 #4      C1    37   38   37    0     116.726      1.320      0.024     -0.028     -0.342
 CL1  C1 #5      N1    12   37   38    0     116.528      2.669     -0.018     -0.060      0.500
 N1   C1 #5      CL1   38   37   12    0     116.528      2.669      0.000      0.000      0.300
 CL1  C1 #5      N2    12   37   38    0     117.027      3.168     -0.018     -0.071      0.500
 N2   C1 #5      CL1   38   37   12    0     117.027      3.168     -0.008     -0.020      0.300
 N1   C1 #5      N2    38   37   38    0     126.431     -2.507      0.000      0.000     -0.516
 N2   C1 #5      N1    38   37   38    0     126.431     -2.507     -0.008     -0.027     -0.516
 C1   N2 #6      C2    37   38   37    0     113.933     -1.473     -0.008     -0.011     -0.342
 C2   N2 #6      C1    37   38   37    0     113.933     -1.473      0.015      0.019     -0.342
 CL2  C2 #7      N2    12   37   38    0     112.013     -1.846      0.007     -0.017      0.500
 N2   C2 #7      CL2   38   37   12    0     112.013     -1.846      0.015     -0.021      0.300
 CL2  C2 #7      C6    12   37   37    0     120.764      2.269      0.007      0.020      0.500
 C6   C2 #7      CL2   37   37   12    0     120.764      2.269      0.017      0.029      0.300
 N2   C2 #7      C6    38   37   37    0     127.222      1.083      0.015     -0.020     -0.466
 C6   C2 #7      N2    37   37   38    0     127.222      1.083      0.017     -0.019     -0.424
 C3   N3 #8      C6    37   38   37    0     115.982      0.576     -0.001      0.001     -0.342
 C6   N3 #8      C3    37   38   37    0     115.982      0.576      0.022     -0.011     -0.342
 CL3  C3 #9      N3    12   37   38    0     116.674      2.815     -0.018     -0.062      0.500
 N3   C3 #9      CL3   38   37   12    0     116.674      2.815     -0.001     -0.002      0.300
 CL3  C3 #9      N4    12   37   38    0     116.860      3.001     -0.018     -0.066      0.500
 N4   C3 #9      CL3   38   37   12    0     116.860      3.001     -0.004     -0.008      0.300
 N3   C3 #9      N4    38   37   38    0     126.465     -2.473     -0.001     -0.003     -0.516
 N4   C3 #9      N3    38   37   38    0     126.465     -2.473     -0.004     -0.012     -0.516
 C3   N4 #10     C4    37   38   37    0     116.249      0.843     -0.004      0.003     -0.342
 C4   N4 #10     C3    37   38   37    0     116.249      0.843      0.014     -0.010     -0.342
 N4   C4 #11     C5    38   37   37    0     123.407     -2.732      0.014      0.045     -0.466
 C5   C4 #11     N4    37   37   38    0     123.407     -2.732      0.029      0.084     -0.424
 N4   C4 #11     N5    38   37   40    0     118.729     -5.026      0.014     -0.054      0.300
 N5   C4 #11     N4    40   37   38    0     118.729     -5.026      0.017     -0.063      0.300
 C5   C4 #11     N5    37   37   40    0     117.622     -4.011      0.029     -0.124      0.429
 N5   C4 #11     C5    40   37   37    0     117.622     -4.011      0.017     -0.152      0.901
 N1   C5 #12     C4    38   37   37    0     121.961     -4.178      0.024      0.119     -0.466
 C4   C5 #12     N1    37   37   38    0     121.961     -4.178      0.029      0.128     -0.424
 N1   C5 #12     C6    38   37   37    0     123.748     -2.391      0.024      0.068     -0.466
 C6   C5 #12     N1    37   37   38    0     123.748     -2.391      0.016      0.040     -0.424
 C4   C5 #12     C6    37   37   37    0     114.281     -5.696      0.029      0.169     -0.411
 C6   C5 #12     C4    37   37   37    0     114.281     -5.696      0.016      0.092     -0.411
 C2   C6 #13     N3    37   37   38    0     124.469     -1.670      0.017      0.030     -0.424
 N3   C6 #13     C2    38   37   37    0     124.469     -1.670      0.022      0.043     -0.466
 C2   C6 #13     C5    37   37   37    0     111.932     -8.045      0.017      0.140     -0.411
 C5   C6 #13     C2    37   37   37    0     111.932     -8.045      0.016      0.130     -0.411
 N3   C6 #13     C5    38   37   37    0     123.599     -2.540      0.022      0.065     -0.466
 C5   C6 #13     N3    37   37   38    0     123.599     -2.540      0.016      0.042     -0.424
 C4   N5 #14     C7    37   40    1    0     115.248      7.899      0.017      0.196      0.590
 C7   N5 #14     C4     1   40   37    0     115.248      7.899      0.010      0.031      0.153
 C4   N5 #14     H1    37   40   28    0     108.783     -1.505      0.017     -0.027      0.423
 H1   N5 #14     C4    28   40   37    0     108.783     -1.505      0.007     -0.005      0.186
 C7   N5 #14     H1     1   40   28    0     108.373     -4.001      0.010     -0.025      0.238
 H1   N5 #14     C7    28   40    1    0     108.373     -4.001      0.007     -0.007      0.091
 N5   C7 #15     C8    40    1    1    0     109.973      1.295      0.010      0.010      0.300
 C8   C7 #15     N5     1    1   40    0     109.973      1.295      0.035      0.034      0.300
 N5   C7 #15     O3    40    1    6    0     107.696     -3.083      0.010     -0.024      0.300
 O3   C7 #15     N5     6    1   40    0     107.696     -3.083      0.020     -0.046      0.300
 N5   C7 #15     H2    40    1    5    0     111.905      2.035      0.010      0.018      0.335
 H2   C7 #15     N5     5    1   40    0     111.905      2.035      0.003      0.000      0.023
 C8   C7 #15     O3     1    1    6    0     108.069     -0.064      0.035     -0.001      0.173
 O3   C7 #15     C8     6    1    1    0     108.069     -0.064      0.020     -0.001      0.417
 C8   C7 #15     H2     1    1    5    0     110.080     -0.469      0.035     -0.009      0.227
 H2   C7 #15     C8     5    1    1    0     110.080     -0.469      0.003      0.000      0.070
 O3   C7 #15     H2     6    1    5    0     109.006      0.429      0.020      0.009      0.436
 H2   C7 #15     O3     5    1    6    0     109.006      0.429      0.003      0.000      0.013
 C7   C8 #16     C9     1    1    1    0     103.838     -5.770      0.035     -0.105      0.206
 C9   C8 #16     C7     1    1    1    0     103.838     -5.770     -0.010      0.029      0.206
 C7   C8 #16     O1     1    1    6    0     113.723      5.590      0.035      0.085      0.173
 O1   C8 #16     C7     6    1    1    0     113.723      5.590      0.013      0.076      0.417
 C7   C8 #16     H3     1    1    5    0     111.960      1.411      0.035      0.028      0.227
 H3   C8 #16     C7     5    1    1    0     111.960      1.411      0.002      0.000      0.070
 C9   C8 #16     O1     1    1    6    0     105.843     -2.290     -0.010      0.010      0.173
 O1   C8 #16     C9     6    1    1    0     105.843     -2.290      0.013     -0.031      0.417
 C9   C8 #16     H3     1    1    5    0     112.959      2.410     -0.010     -0.013      0.227
 H3   C8 #16     C9     5    1    1    0     112.959      2.410      0.002      0.001      0.070
 O1   C8 #16     H3     6    1    5    0     108.393     -0.184      0.013     -0.003      0.436
 H3   C8 #16     O1     5    1    6    0     108.393     -0.184      0.002      0.000      0.013
 C8   C9 #17     C10    1    1    1    0     104.924     -4.684     -0.010      0.024      0.206
 C10  C9 #17     C8     1    1    1    0     104.924     -4.684      0.008     -0.019      0.206
 C8   C9 #17     O2     1    1    6    0     104.338     -3.795     -0.010      0.016      0.173
 O2   C9 #17     C8     6    1    1    0     104.338     -3.795      0.016     -0.065      0.417
 C8   C9 #17     H4     1    1    5    0     114.472      3.923     -0.010     -0.022      0.227
 H4   C9 #17     C8     5    1    1    0     114.472      3.923      0.001      0.001      0.070
 C10  C9 #17     O2     1    1    6    0     110.329      2.196      0.008      0.008      0.173
 O2   C9 #17     C10    6    1    1    0     110.329      2.196      0.016      0.038      0.417
 C10  C9 #17     H4     1    1    5    0     114.282      3.733      0.008      0.017      0.227
 H4   C9 #17     C10    5    1    1    0     114.282      3.733      0.001      0.001      0.070
 O2   C9 #17     H4     6    1    5    0     108.035     -0.542      0.016     -0.010      0.436
 H4   C9 #17     O2     5    1    6    0     108.035     -0.542      0.001      0.000      0.013
 C9   C10 #18    C11    1    1    1    0     113.788      4.180      0.008      0.017      0.206
 C11  C10 #18    C9     1    1    1    0     113.788      4.180      0.026      0.057      0.206
 C9   C10 #18    O3     1    1    6    0     105.978     -2.155      0.008     -0.007      0.173
 O3   C10 #18    C9     6    1    1    0     105.978     -2.155      0.024     -0.054      0.417
 C9   C10 #18    H5     1    1    5    0     111.587      1.038      0.008      0.005      0.227
 H5   C10 #18    C9     5    1    1    0     111.587      1.038      0.002      0.000      0.070
 C11  C10 #18    O3     1    1    6    0     108.957      0.824      0.026      0.009      0.173
 O3   C10 #18    C11    6    1    1    0     108.957      0.824      0.024      0.021      0.417
 C11  C10 #18    H5     1    1    5    0     109.104     -1.445      0.026     -0.022      0.227
 H5   C10 #18    C11    5    1    1    0     109.104     -1.445      0.002     -0.001      0.070
 O3   C10 #18    H5     6    1    5    0     107.152     -1.425      0.024     -0.037      0.436
 H5   C10 #18    O3     5    1    6    0     107.152     -1.425      0.002      0.000      0.013
 C10  C11 #19    O4     1    1    6    0     111.620      3.487      0.026      0.040      0.173
 O4   C11 #19    C10    6    1    1    0     111.620      3.487      0.009      0.034      0.417
 C10  C11 #19    H6     1    1    5    0     110.385     -0.164      0.026     -0.002      0.227
 H6   C11 #19    C10    5    1    1    0     110.385     -0.164      0.001      0.000      0.070
 C10  C11 #19    H7     1    1    5    0     109.930     -0.619      0.026     -0.009      0.227
 H7   C11 #19    C10    5    1    1    0     109.930     -0.619      0.002      0.000      0.070
 O4   C11 #19    H6     6    1    5    0     108.187     -0.390      0.009     -0.004      0.436
 H6   C11 #19    O4     5    1    6    0     108.187     -0.390      0.001      0.000      0.013
 O4   C11 #19    H7     6    1    5    0     107.408     -1.169      0.009     -0.012      0.436
 H7   C11 #19    O4     5    1    6    0     107.408     -1.169      0.002      0.000      0.013
 H6   C11 #19    H7     5    1    5    0     109.227      0.391      0.001      0.000      0.115
 H7   C11 #19    H6     5    1    5    0     109.227      0.391      0.002      0.000      0.115
 C13  C12 #20    C14    1    1    1    0     111.051      1.443      0.014      0.011      0.206
 C14  C12 #20    C13    1    1    1    0     111.051      1.443      0.017      0.013      0.206
 C13  C12 #20    O1     1    1    6    0     109.455      1.322      0.014      0.008      0.173
 O1   C12 #20    C13    6    1    1    0     109.455      1.322      0.012      0.016      0.417
 C13  C12 #20    O2     1    1    6    0     108.849      0.716      0.014      0.004      0.173
 O2   C12 #20    C13    6    1    1    0     108.849      0.716      0.012      0.009      0.417
 C14  C12 #20    O1     1    1    6    0     108.467      0.334      0.017      0.002      0.173
 O1   C12 #20    C14    6    1    1    0     108.467      0.334      0.012      0.004      0.417
 C14  C12 #20    O2     1    1    6    0     109.116      0.983      0.017      0.007      0.173
 O2   C12 #20    C14    6    1    1    0     109.116      0.983      0.012      0.012      0.417
 O1   C12 #20    O2     6    1    6    0     109.892     -1.476      0.012     -0.014      0.320
 O2   C12 #20    O1     6    1    6    0     109.892     -1.476      0.012     -0.014      0.320
 C12  C13 #21    H8     1    1    5    0     111.338      0.789      0.014      0.006      0.227
 H8   C13 #21    C12    5    1    1    0     111.338      0.789      0.002      0.000      0.070
 C12  C13 #21    H9     1    1    5    0     111.302      0.753      0.014      0.006      0.227
 H9   C13 #21    C12    5    1    1    0     111.302      0.753      0.002      0.000      0.070
 C12  C13 #21    H10    1    1    5    0     110.599      0.050      0.014      0.000      0.227
 H10  C13 #21    C12    5    1    1    0     110.599      0.050      0.003      0.000      0.070
 H8   C13 #21    H9     5    1    5    0     109.230      0.394      0.002      0.000      0.115
 H9   C13 #21    H8     5    1    5    0     109.230      0.394      0.002      0.000      0.115
 H8   C13 #21    H10    5    1    5    0     107.186     -1.650      0.002     -0.001      0.115
 H10  C13 #21    H8     5    1    5    0     107.186     -1.650      0.003     -0.001      0.115
 H9   C13 #21    H10    5    1    5    0     107.005     -1.831      0.002     -0.001      0.115
 H10  C13 #21    H9     5    1    5    0     107.005     -1.831      0.003     -0.001      0.115
 C12  C14 #22    H11    1    1    5    0     111.277      0.728      0.017      0.007      0.227
 H11  C14 #22    C12    5    1    1    0     111.277      0.728      0.002      0.000      0.070
 C12  C14 #22    H12    1    1    5    0     110.641      0.092      0.017      0.001      0.227
 H12  C14 #22    C12    5    1    1    0     110.641      0.092      0.003      0.000      0.070
 C12  C14 #22    H13    1    1    5    0     111.286      0.737      0.017      0.007      0.227
 H13  C14 #22    C12    5    1    1    0     111.286      0.737      0.002      0.000      0.070
 H11  C14 #22    H12    5    1    5    0     107.078     -1.758      0.002     -0.001      0.115
 H12  C14 #22    H11    5    1    5    0     107.078     -1.758      0.003     -0.002      0.115
 H11  C14 #22    H13    5    1    5    0     109.223      0.387      0.002      0.000      0.115
 H13  C14 #22    H11    5    1    5    0     109.223      0.387      0.002      0.000      0.115
 H12  C14 #22    H13    5    1    5    0     107.160     -1.676      0.003     -0.001      0.115
 H13  C14 #22    H12    5    1    5    0     107.160     -1.676      0.002     -0.001      0.115
 C8   O1 #23     C12    1    6    1    0     106.232     -0.694      0.013     -0.007      0.309
 C12  O1 #23     C8     1    6    1    0     106.232     -0.694      0.012     -0.006      0.309
 C9   O2 #24     C12    1    6    1    0     105.554     -1.372      0.016     -0.017      0.309
 C12  O2 #24     C9     1    6    1    0     105.554     -1.372      0.012     -0.013      0.309
 C7   O3 #25     C10    1    6    1    0     108.700      1.774      0.020      0.027      0.309
 C10  O3 #25     C7     1    6    1    0     108.700      1.774      0.024      0.033      0.309
 C11  O4 #26     H14    1    6   21    0     106.839      0.336      0.009      0.002      0.256
 H14  O4 #26     C11   21    6    1    0     106.839      0.336      0.004      0.000      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7560


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   N1   N2 #6         12 37 38 38        -1.168       0.001      0.035
 CL1  C1   N2   N1 #4         12 37 38 38         1.174       0.001      0.035
 N1   C1   N2   CL1 #1        38 37 38 12        -1.299       0.001      0.035
 CL2  C2   N2   C6 #13        12 37 38 37        -0.224       0.000      0.035
 CL2  C2   C6   N2 #6         12 37 37 38         0.242       0.000      0.035
 N2   C2   C6   CL2 #2        38 37 37 12        -0.261       0.000      0.035
 CL3  C3   N3   N4 #10        12 37 38 38         0.285       0.000      0.035
 CL3  C3   N4   N3 #8         12 37 38 38        -0.286       0.000      0.035
 N3   C3   N4   CL3 #3        38 37 38 12         0.317       0.000      0.035
 N4   C4   C5   N5 #14        38 37 37 40         5.070       0.020      0.035
 N4   C4   N5   C5 #12        38 37 40 37        -4.826       0.018      0.035
 C5   C4   N5   N4 #10        37 37 40 38         4.776       0.018      0.035
 N1   C5   C4   C6 #13        38 37 37 37        -1.019       0.001      0.035
 N1   C5   C6   C4 #11        38 37 37 37         1.040       0.001      0.035
 C4   C5   C6   N1 #4         37 37 37 38        -0.948       0.001      0.035
 C2   C6   N3   C5 #12        37 37 38 37         0.154       0.000      0.035
 C2   C6   C5   N3 #8         37 37 37 38        -0.137       0.000      0.035
 N3   C6   C5   C2 #7         38 37 37 37         0.152       0.000      0.035
 C4   N5   C7   H1 #27        37 40  1 28        53.488      -0.376     -0.006
 C4   N5   H1   C7 #15        37 40 28  1       -50.161      -0.331     -0.006
 C7   N5   H1   C4 #11         1 40 28 37        49.996      -0.329     -0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9748


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #5      N1 #4      C5       12  37  38  37     0     179.395     0.001   0.000   7.000   0.000
 CL1  C1 #5      N2 #6      C2       12  37  38  37     0    -178.936     0.002   0.000   7.000   0.000
 CL2  C2 #7      N2 #6      C1       12  37  38  37     0     179.820     0.000   0.000   7.000   0.000
 CL2  C2 #7      C6 #13     N3       12  37  37  38     0      -0.142     0.000   0.000   7.000   0.000
 CL2  C2 #7      C6 #13     C5       12  37  37  37     0    -179.977     0.000   0.000   7.000   0.000
 CL3  C3 #9      N3 #8      C6       12  37  38  37     0    -179.705     0.000   0.000   7.000   0.000
 CL3  C3 #9      N4 #10     C4       12  37  38  37     0    -179.340     0.001   0.000   7.000   0.000
 N1   C1 #5      N2 #6      C2       38  37  38  37     0      -0.394     0.000   0.000   7.000   0.000
 N1   C5 #12     C4 #11     N4       38  37  37  38     0    -179.861     0.000   0.000   7.000   0.000
 N1   C5 #12     C4 #11     N5       38  37  37  40     0      -5.586     0.066   0.000   7.000   0.000
 N1   C5 #12     C6 #13     C2       38  37  37  37     0       0.759     0.001   0.000   7.000   0.000
 N1   C5 #12     C6 #13     N3       38  37  37  38     0    -179.077     0.002   0.000   7.000   0.000
 C1   N1 #4      C5 #12     C4       37  38  37  37     0    -179.812     0.000   0.000   7.000   0.000
 C1   N1 #4      C5 #12     C6       37  38  37  37     0      -1.037     0.002   0.000   7.000   0.000
 C1   N2 #6      C2 #7      C6       37  38  37  37     0       0.102     0.000   0.000   7.000   0.000
 N2   C1 #5      N1 #4      C5       38  37  38  37     0       0.847     0.002   0.000   7.000   0.000
 N2   C2 #7      C6 #13     N3       38  37  37  38     0     179.554     0.000   0.000   7.000   0.000
 N2   C2 #7      C6 #13     C5       38  37  37  37     0      -0.280     0.000   0.000   7.000   0.000
 C2   C6 #13     N3 #8      C3       37  37  38  37     0     179.838     0.000   0.000   7.000   0.000
 C2   C6 #13     C5 #12     C4       37  37  37  37     0     179.619     0.000   0.000   7.000   0.000
 N3   C3 #9      N4 #10     C4       38  37  38  37     0       1.015     0.002   0.000   7.000   0.000
 N3   C6 #13     C5 #12     C4       38  37  37  37     0      -0.217     0.000   0.000   7.000   0.000
 C3   N3 #8      C6 #13     C5       37  38  37  37     0      -0.347     0.000   0.000   7.000   0.000
 C3   N4 #10     C4 #11     C5       37  38  37  37     0      -1.631     0.006   0.000   7.000   0.000
 C3   N4 #10     C4 #11     N5       37  38  37  40     0    -175.847     0.037   0.000   7.000   0.000
 N4   C3 #9      N3 #8      C6       38  37  38  37     0      -0.060     0.000   0.000   7.000   0.000
 N4   C4 #11     C5 #12     C6       38  37  37  37     0       1.256     0.003   0.000   7.000   0.000
 N4   C4 #11     N5 #14     C7       38  37  40   1     0     -32.573     1.159   0.000   4.000   0.000
 N4   C4 #11     N5 #14     H1       38  37  40  28     0    -154.476     0.743   0.000   4.000   0.000
 C4   N5 #14     C7 #15     C8       37  40   1   1     0     170.735     0.014   0.000   0.000   0.250
 C4   N5 #14     C7 #15     O3       37  40   1   6     0     -71.725     0.023   0.000   0.000   0.250
 C4   N5 #14     C7 #15     H2       37  40   1   5     0      48.059     0.031   0.000   0.000   0.329
 C5   C4 #11     N5 #14     C7       37  37  40   1     0     152.876     1.059   0.000   4.336   0.370
 C5   C4 #11     N5 #14     H1       37  37  40  28     0      30.973     2.952   0.715   2.628   3.355
 C6   C5 #12     C4 #11     N5       37  37  37  40     0     175.532     0.042   0.000   7.000   0.000
 N5   C7 #15     C8 #16     C9       40   1   1   1     0     127.471     0.289   0.000   0.000   0.300
 N5   C7 #15     C8 #16     O1       40   1   1   6     0    -117.987     0.299   0.000   0.000   0.300
 N5   C7 #15     C8 #16     H3       40   1   1   5     0       5.298     0.294   0.000   0.000   0.300
 N5   C7 #15     O3 #25     C10      40   1   6   1     0    -110.173     0.187   0.000   0.000   0.200
 C7   C8 #16     C9 #17     C10       1   1   1   1     5     -23.900     0.788   0.144  -0.547   1.126
 C7   C8 #16     C9 #17     O2        1   1   1   6     0      92.154     1.689  -0.688   1.757   0.477
 C7   C8 #16     C9 #17     H4        1   1   1   5     0    -149.979     0.017   0.639  -0.630   0.264
 C7   C8 #16     O1 #23     C12       1   1   6   1     0     -95.931     0.934  -0.681   0.755   0.755
 C7   O3 #25     C10 #18    C9        1   6   1   1     5     -23.893    -0.352   0.000   0.243  -0.596
 C7   O3 #25     C10 #18    C11       1   6   1   1     0      98.925     0.997  -0.681   0.755   0.755
 C7   O3 #25     C10 #18    H5        1   6   1   5     0    -143.159     0.557   0.571   0.319   0.570
 C8   C7 #15     N5 #14     H1        1   1  40  28     0     -67.142     0.009   0.000   0.000   0.250
 C8   C7 #15     O3 #25     C10       1   1   6   1     5       8.594    -0.561   0.000   0.243  -0.596
 C8   C9 #17     C10 #18    C11       1   1   1   1     0     -89.737     0.896   0.103   0.681   0.332
 C8   C9 #17     C10 #18    O3        1   1   1   6     5      29.966     0.027   0.000   0.000   0.054
 C8   C9 #17     C10 #18    H5        1   1   1   5     0     146.273     0.017   0.639  -0.630   0.264
 C8   C9 #17     O2 #24     C12       1   1   6   1     5      27.111    -0.292   0.000   0.243  -0.596
 C8   O1 #23     C12 #20    C13       1   6   1   1     0     118.896     1.157  -0.681   0.755   0.755
 C8   O1 #23     C12 #20    C14       1   6   1   1     0    -119.798     1.152  -0.681   0.755   0.755
 C8   O1 #23     C12 #20    O2        1   6   1   6     5      -0.589     0.040   0.000   0.000   0.040
 C9   C8 #16     C7 #15     O3        1   1   1   6     5      10.162     0.050   0.000   0.000   0.054
 C9   C8 #16     C7 #15     H2        1   1   1   5     0    -108.784    -0.106   0.639  -0.630   0.264
 C9   C8 #16     O1 #23     C12       1   1   6   1     5      17.415    -0.459   0.000   0.243  -0.596
 C9   C10 #18    C11 #19    O4        1   1   1   6     0      53.476     0.600  -0.688   1.757   0.477
 C9   C10 #18    C11 #19    H6        1   1   1   5     0     -66.886    -0.080   0.639  -0.630   0.264
 C9   C10 #18    C11 #19    H7        1   1   1   5     0     172.555     0.002   0.639  -0.630   0.264
 C9   O2 #24     C12 #20    C13       1   6   1   1     0    -137.082     0.873  -0.681   0.755   0.755
 C9   O2 #24     C12 #20    C14       1   6   1   1     0     101.585     1.045  -0.681   0.755   0.755
 C9   O2 #24     C12 #20    O1        1   6   1   6     5     -17.227     0.032   0.000   0.000   0.040
 C10  C9 #17     C8 #16     O1        1   1   1   6     0    -143.940     0.856  -0.688   1.757   0.477
 C10  C9 #17     C8 #16     H3        1   1   1   5     0      97.608    -0.159   0.639  -0.630   0.264
 C10  C9 #17     O2 #24     C12       1   1   6   1     0     139.331     0.816  -0.681   0.755   0.755
 C10  C11 #19    O4 #26     H14       1   1   6  21     0     177.445     0.002   0.000   0.270   0.237
 C10  O3 #25     C7 #15     H2        1   6   1   5     0     128.220     0.850   0.571   0.319   0.570
 C11  C10 #18    C9 #17     O2        1   1   1   6     0     158.421     0.350  -0.688   1.757   0.477
 C11  C10 #18    C9 #17     H4        1   1   1   5     0      36.460     0.442   0.639  -0.630   0.264
 C12  O1 #23     C8 #16     H3        1   6   1   5     0     138.858     0.651   0.571   0.319   0.570
 C12  O2 #24     C9 #17     H4        1   6   1   5     0     -95.089     0.937   0.571   0.319   0.570
 C13  C12 #20    C14 #22    H11       1   1   1   5     0      60.584    -0.002   0.639  -0.630   0.264
 C13  C12 #20    C14 #22    H12       1   1   1   5     0     179.496     0.000   0.639  -0.630   0.264
 C13  C12 #20    C14 #22    H13       1   1   1   5     0     -61.483    -0.014   0.639  -0.630   0.264
 C14  C12 #20    C13 #21    H8        1   1   1   5     0     -61.905    -0.020   0.639  -0.630   0.264
 C14  C12 #20    C13 #21    H9        1   1   1   5     0      60.226     0.004   0.639  -0.630   0.264
 C14  C12 #20    C13 #21    H10       1   1   1   5     0     179.036     0.000   0.639  -0.630   0.264
 O1   C8 #16     C7 #15     O3        6   1   1   6     0     124.704     1.979   0.408   1.397   0.961
 O1   C8 #16     C7 #15     H2        6   1   1   5     0       5.758    -0.369  -0.654   1.072   0.279
 O1   C8 #16     C9 #17     O2        6   1   1   6     5     -27.886     0.974   0.313  -1.035   1.631
 O1   C8 #16     C9 #17     H4        6   1   1   5     0      89.981     0.884  -0.654   1.072   0.279
 O1   C12 #20    C13 #21    H8        6   1   1   5     0      57.826     0.268  -0.654   1.072   0.279
 O1   C12 #20    C13 #21    H9        6   1   1   5     0     179.957     0.000  -0.654   1.072   0.279
 O1   C12 #20    C13 #21    H10       6   1   1   5     0     -61.233     0.340  -0.654   1.072   0.279
 O1   C12 #20    C14 #22    H11       6   1   1   5     0     -59.735     0.308  -0.654   1.072   0.279
 O1   C12 #20    C14 #22    H12       6   1   1   5     0      59.178     0.296  -0.654   1.072   0.279
 O1   C12 #20    C14 #22    H13       6   1   1   5     0     178.198     0.002  -0.654   1.072   0.279
 O2   C9 #17     C8 #16     H3        6   1   1   5     0    -146.338     0.441  -0.654   1.072   0.279
 O2   C9 #17     C10 #18    O3        6   1   1   6     0     -81.876     1.884   0.408   1.397   0.961
 O2   C9 #17     C10 #18    H5        6   1   1   5     0      34.430    -0.147  -0.654   1.072   0.279
 O2   C12 #20    C13 #21    H8        6   1   1   5     0     177.951     0.002  -0.654   1.072   0.279
 O2   C12 #20    C13 #21    H9        6   1   1   5     0     -59.918     0.312  -0.654   1.072   0.279
 O2   C12 #20    C13 #21    H10       6   1   1   5     0      58.892     0.290  -0.654   1.072   0.279
 O2   C12 #20    C14 #22    H11       6   1   1   5     0    -179.431     0.000  -0.654   1.072   0.279
 O2   C12 #20    C14 #22    H12       6   1   1   5     0     -60.518     0.324  -0.654   1.072   0.279
 O2   C12 #20    C14 #22    H13       6   1   1   5     0      58.502     0.282  -0.654   1.072   0.279
 O3   C7 #15     N5 #14     H1        6   1  40  28     0      50.399     0.015   0.000   0.000   0.250
 O3   C7 #15     C8 #16     H3        6   1   1   5     0    -112.011     0.984  -0.654   1.072   0.279
 O3   C10 #18    C9 #17     H4        6   1   1   5     0     156.162     0.242  -0.654   1.072   0.279
 O3   C10 #18    C11 #19    O4        6   1   1   6     0     -64.525     1.444   0.408   1.397   0.961
 O3   C10 #18    C11 #19    H6        6   1   1   5     0     175.114     0.011  -0.654   1.072   0.279
 O3   C10 #18    C11 #19    H7        6   1   1   5     0      54.554     0.200  -0.654   1.072   0.279
 O4   C11 #19    C10 #18    H5        6   1   1   5     0     178.798     0.001  -0.654   1.072   0.279
 H1   N5 #14     C7 #15     H2       28  40   1   5     0     170.183     0.010   0.000  -0.097   0.203
 H2   C7 #15     C8 #16     H3        5   1   1   5     0     129.043    -0.487   0.284  -1.386   0.314
 H3   C8 #16     C9 #17     H4        5   1   1   5     0     -28.471     0.121   0.284  -1.386   0.314
 H4   C9 #17     C10 #18    H5        5   1   1   5     0     -87.531    -1.099   0.284  -1.386   0.314
 H5   C10 #18    C11 #19    H6        5   1   1   5     0      58.437    -0.789   0.284  -1.386   0.314
 H5   C10 #18    C11 #19    H7        5   1   1   5     0     -62.122    -0.874   0.284  -1.386   0.314
 H6   C11 #19    O4 #26     H14       5   1   6  21     0     -60.913     0.232   0.596  -0.276   0.346
 H7   C11 #19    O4 #26     H14       5   1   6  21     0      56.879     0.270   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    29.3184


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -17.457    35.332    86.396   -51.064   -62.215     9.426

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      5.135   -0.110    0.014   -0.123    2.007  4.089  0.276 
 N1 #4      CL2 #2      4.392   -0.099    0.032   -0.131    8.205  3.931  0.136 
 C1 #5      CL2 #2      3.786   -0.070    0.421   -0.491   -9.160  4.142  0.136 
 C2 #7      CL1 #1      3.816   -0.084    0.382   -0.466   -5.554  4.142  0.136 
 C2 #7      CL3 #3      5.021   -0.066    0.011   -0.077   -5.645  4.142  0.136 
 C2 #7      N1 #4       2.668    3.747    5.510   -1.764  -27.667  3.995  0.065 
 N3 #8      CL2 #2      3.064    1.229    2.594   -1.365    8.778  3.931  0.136 
 N3 #8      N1 #4       3.670   -0.072    0.090   -0.162   25.738  3.735  0.072 
 N3 #8      C1 #5       4.084   -0.064    0.049   -0.113  -39.694  3.995  0.065 
 N3 #8      N2 #6       3.693   -0.072    0.083   -0.155   25.576  3.735  0.072 
 C3 #9      CL2 #2      4.395   -0.122    0.063   -0.185  -10.538  4.142  0.136 
 C3 #9      N1 #4       4.065   -0.064    0.052   -0.117  -39.878  3.995  0.065 
 C3 #9      C1 #5       4.825   -0.043    0.011   -0.054   43.265  4.193  0.068 
 C3 #9      C2 #7       3.595    0.080    0.449   -0.369   26.522  4.193  0.068 
 N4 #10     N1 #4       3.657   -0.071    0.094   -0.166   25.823  3.735  0.072 
 N4 #10     C2 #7       4.106   -0.063    0.046   -0.109  -24.123  3.995  0.065 
 C4 #11     CL1 #1      5.002   -0.067    0.011   -0.079   -4.770  4.142  0.136 
 C4 #11     CL3 #3      3.834   -0.091    0.360   -0.451   -4.653  4.142  0.136 
 C4 #11     C1 #5       3.599    0.077    0.443   -0.366   22.303  4.193  0.068 
 C4 #11     N2 #6       4.136   -0.062    0.042   -0.104  -20.166  3.995  0.065 
 C4 #11     C2 #7       3.575    0.097    0.479   -0.383   13.720  4.193  0.068 
 C4 #11     N3 #8       2.720    3.090    4.649   -1.560  -22.853  3.995  0.065 
 C5 #12     CL1 #1      3.847   -0.096    0.346   -0.442   -3.507  4.142  0.136 
 C5 #12     CL2 #2      3.937   -0.121    0.259   -0.380   -3.427  4.142  0.136 
 C5 #12     CL3 #3      4.411   -0.120    0.060   -0.181   -4.084  4.142  0.136 
 C5 #12     N2 #6       2.734    2.936    4.446   -1.511  -17.194  3.995  0.065 
 C5 #12     C3 #9       2.708    5.333    7.595   -2.263   22.314  4.193  0.068 
 C6 #13     CL1 #1      4.432   -0.118    0.057   -0.175   -4.065  4.142  0.136 
 C6 #13     CL3 #3      3.840   -0.094    0.354   -0.447   -3.513  4.142  0.136 
 C6 #13     C1 #5       2.729    4.961    7.114   -2.153   22.142  4.193  0.068 
 C6 #13     N4 #10      2.720    3.097    4.659   -1.562  -17.283  3.995  0.065 
 N5 #14     N1 #4       2.781    1.598    2.705   -1.107   47.397  3.816  0.072 
 N5 #14     C1 #5       4.112   -0.067    0.057   -0.124  -55.264  4.055  0.068 
 N5 #14     N3 #8       4.133   -0.059    0.025   -0.085   42.780  3.816  0.072 
 N5 #14     C3 #9       3.571    0.017    0.328   -0.311  -47.647  4.055  0.068 
 N5 #14     C6 #13      3.641   -0.014    0.260   -0.274  -18.178  4.055  0.068 
 C7 #15     N1 #4       4.134   -0.059    0.027   -0.085  -31.938  3.843  0.069 
 C7 #15     C3 #9       4.087   -0.066    0.064   -0.131   41.526  4.075  0.067 
 C7 #15     N4 #10      2.776    1.705    2.831   -1.126  -35.461  3.843  0.069 
 C7 #15     C5 #12      3.662   -0.015    0.252   -0.267   13.501  4.075  0.067 
 C8 #16     N4 #10      4.226   -0.054    0.020   -0.074  -13.481  3.843  0.069 
 C8 #16     C4 #11      3.754   -0.041    0.186   -0.227    7.515  4.075  0.067 
 C9 #17     C4 #11      4.684   -0.043    0.011   -0.053    8.053  4.075  0.067 
 C9 #17     N5 #14      3.488   -0.003    0.293   -0.296  -17.129  3.914  0.070 
 C10 #18    C4 #11      4.167   -0.065    0.050   -0.115    9.041  4.075  0.067 
 C10 #18    N5 #14      3.253    0.196    0.660   -0.465  -18.346  3.914  0.070 
 C11 #19    C4 #11      4.414   -0.055    0.024   -0.079    8.540  4.075  0.067 
 C11 #19    N5 #14      3.525   -0.019    0.258   -0.276  -22.602  3.914  0.070 
 C11 #19    C7 #15      3.215    0.277    0.783   -0.506   13.862  3.938  0.068 
 C11 #19    C8 #16      3.225    0.260    0.756   -0.496    5.962  3.938  0.068 
 C12 #20    N5 #14      4.493   -0.045    0.012   -0.056  -35.573  3.914  0.070 
 C12 #20    C7 #15      3.208    0.289    0.803   -0.513   27.787  3.938  0.068 
 C12 #20    C10 #18     3.519   -0.008    0.274   -0.282   10.941  3.938  0.068 
 C13 #21    C7 #15      3.732   -0.059    0.134   -0.193    0.000  3.938  0.068 
 C13 #21    C8 #16      3.364    0.090    0.468   -0.378    0.000  3.938  0.068 
 C13 #21    C9 #17      3.496    0.003    0.297   -0.294    0.000  3.938  0.068 
 C13 #21    C10 #18     4.383   -0.050    0.017   -0.067    0.000  3.938  0.068 
 C14 #22    C8 #16      3.362    0.092    0.471   -0.379    0.000  3.938  0.068 
 C14 #22    C9 #17      3.184    0.332    0.871   -0.538    0.000  3.938  0.068 
 O1 #23     N5 #14      3.481   -0.052    0.177   -0.228   34.328  3.742  0.071 
 O1 #23     C10 #18     3.535   -0.054    0.153   -0.207  -10.893  3.771  0.068 
 O2 #24     C7 #15      3.045    0.342    0.886   -0.544  -29.250  3.771  0.068 
 O2 #24     C11 #19     3.772   -0.068    0.068   -0.136  -10.219  3.771  0.068 
 O3 #25     C3 #9       4.404   -0.045    0.014   -0.060  -33.275  3.936  0.063 
 O3 #25     N4 #10      3.274   -0.013    0.285   -0.298   34.688  3.652  0.073 
 O3 #25     C4 #11      2.941    1.025    1.852   -0.827  -19.120  3.936  0.063 
 O3 #25     C5 #12      3.965   -0.062    0.057   -0.119  -14.358  3.936  0.063 
 O3 #25     C12 #20     3.736   -0.068    0.076   -0.144  -27.506  3.771  0.068 
 O3 #25     C13 #21     4.226   -0.049    0.015   -0.064    0.000  3.771  0.068 
 O3 #25     O1 #23      3.493   -0.076    0.096   -0.172   22.044  3.558  0.076 
 O3 #25     O2 #24      3.003    0.146    0.606   -0.460   25.583  3.558  0.076 
 O4 #26     N1 #4       3.715   -0.072    0.059   -0.131   37.187  3.652  0.073 
 O4 #26     C4 #11      3.947   -0.063    0.060   -0.123  -23.161  3.936  0.063 
 O4 #26     C5 #12      4.257   -0.052    0.023   -0.075  -16.254  3.936  0.063 
 O4 #26     N5 #14      2.913    0.655    1.377   -0.722   66.229  3.742  0.071 
 O4 #26     C7 #15      3.107    0.231    0.710   -0.479  -46.435  3.771  0.068 
 O4 #26     C8 #16      3.002    0.438    1.035   -0.596  -20.716  3.771  0.068 
 O4 #26     C9 #17      2.938    0.619    1.304   -0.685  -15.871  3.771  0.068 
 O4 #26     O3 #25      2.908    0.306    0.871   -0.566   32.062  3.558  0.076 
 H1 #27     N1 #4       2.361   -0.013    0.045   -0.057  -34.154  2.540  0.018 
 H1 #27     C1 #5       3.657   -0.027    0.012   -0.039   28.562  3.403  0.031 
 H1 #27     C5 #12      2.481    0.697    1.180   -0.484   12.202  3.403  0.031 
 H1 #27     C8 #16      2.697    0.114    0.348   -0.234   10.154  3.276  0.033 
 H1 #27     C9 #17      3.453   -0.030    0.017   -0.047   10.617  3.276  0.033 
 H1 #27     C10 #18     3.042   -0.023    0.084   -0.107   12.030  3.276  0.033 
 H1 #27     C11 #19     2.868    0.014    0.171   -0.157   12.748  3.276  0.033 
 H1 #27     O3 #25      2.457   -0.019    0.020   -0.039  -22.253  2.469  0.019 
 H1 #27     O4 #26      2.040    0.060    0.191   -0.130  -43.216  2.469  0.019 
 H2 #28     C3 #9       3.728   -0.024    0.031   -0.055    0.000  3.793  0.025 
 H2 #28     N4 #10      2.451    0.957    1.538   -0.581    0.000  3.450  0.032 
 H2 #28     C4 #11      2.651    0.885    1.382   -0.497    0.000  3.793  0.025 
 H2 #28     C5 #12      4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2 #28     C9 #17      3.054    0.046    0.209   -0.163    0.000  3.599  0.028 
 H2 #28     C10 #18     3.128    0.019    0.159   -0.140    0.000  3.599  0.028 
 H2 #28     C12 #20     3.116    0.022    0.166   -0.144    0.000  3.599  0.028 
 H2 #28     C13 #21     3.185    0.003    0.128   -0.125    0.000  3.599  0.028 
 H2 #28     O1 #23      2.513    0.495    0.927   -0.432    0.000  3.325  0.035 
 H2 #28     O2 #24      3.238   -0.035    0.049   -0.084    0.000  3.325  0.035 
 H2 #28     H1 #27      2.953   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H3 #29     C4 #11      3.886   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H3 #29     N5 #14      2.478    1.128    1.749   -0.620    0.000  3.563  0.030 
 H3 #29     C10 #18     2.986    0.082    0.271   -0.189    0.000  3.599  0.028 
 H3 #29     C11 #19     3.330   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H3 #29     C12 #20     3.138    0.015    0.152   -0.137    0.000  3.599  0.028 
 H3 #29     C14 #22     3.897   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H3 #29     O2 #24      3.238   -0.035    0.050   -0.084    0.000  3.325  0.035 
 H3 #29     O3 #25      3.113   -0.028    0.081   -0.108    0.000  3.325  0.035 
 H3 #29     O4 #26      2.657    0.214    0.517   -0.303    0.000  3.325  0.035 
 H3 #29     H1 #27      2.476    0.001    0.094   -0.092    0.000  2.792  0.021 
 H3 #29     H2 #28      2.971   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H4 #30     C7 #15      3.348   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H4 #30     C11 #19     2.719    0.396    0.741   -0.345    0.000  3.599  0.028 
 H4 #30     C12 #20     2.808    0.250    0.530   -0.281    0.000  3.599  0.028 
 H4 #30     C14 #22     3.202    0.000    0.120   -0.120    0.000  3.599  0.028 
 H4 #30     O1 #23      2.894    0.022    0.196   -0.174    0.000  3.325  0.035 
 H4 #30     O3 #25      3.321   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H4 #30     O4 #26      3.003   -0.011    0.126   -0.137    0.000  3.325  0.035 
 H4 #30     H3 #29      2.429    0.085    0.244   -0.159    0.000  2.970  0.022 
 H5 #31     C7 #15      3.191    0.002    0.125   -0.123    0.000  3.599  0.028 
 H5 #31     C8 #16      3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H5 #31     C12 #20     3.858   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H5 #31     O2 #24      2.536    0.438    0.847   -0.409    0.000  3.325  0.035 
 H5 #31     O4 #26      3.380   -0.035    0.029   -0.063    0.000  3.325  0.035 
 H5 #31     H4 #30      2.749   -0.014    0.057   -0.071    0.000  2.970  0.022 
 H6 #32     C8 #16      3.831   -0.025    0.013   -0.037    0.000  3.599  0.028 
 H6 #32     C9 #17      2.871    0.175    0.418   -0.243    0.000  3.599  0.028 
 H6 #32     O3 #25      3.374   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H6 #32     H4 #30      2.642    0.000    0.092   -0.093    0.000  2.970  0.022 
 H6 #32     H5 #31      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H7 #33     N5 #14      3.803   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H7 #33     C7 #15      3.672   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H7 #33     C9 #17      3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #33     O3 #25      2.633    0.248    0.568   -0.320    0.000  3.325  0.035 
 H7 #33     H5 #31      2.504    0.043    0.174   -0.131    0.000  2.970  0.022 
 H8 #34     C8 #16      3.893   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H8 #34     C14 #22     2.792    0.273    0.565   -0.291    0.000  3.599  0.028 
 H8 #34     O1 #23      2.672    0.194    0.486   -0.292    0.000  3.325  0.035 
 H8 #34     O2 #24      3.363   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H9 #35     C14 #22     2.778    0.294    0.595   -0.301    0.000  3.599  0.028 
 H9 #35     O1 #23      3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H9 #35     O2 #24      2.676    0.188    0.477   -0.289    0.000  3.325  0.035 
 H10 #36    C7 #15      3.207   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H10 #36    C8 #16      3.316   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H10 #36    C9 #17      3.558   -0.028    0.032   -0.061    0.000  3.599  0.028 
 H10 #36    C14 #22     3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H10 #36    O1 #23      2.687    0.175    0.456   -0.281    0.000  3.325  0.035 
 H10 #36    O2 #24      2.658    0.212    0.514   -0.302    0.000  3.325  0.035 
 H10 #36    O3 #25      3.625   -0.029    0.011   -0.040    0.000  3.325  0.035 
 H10 #36    H2 #28      2.468    0.061    0.205   -0.144    0.000  2.970  0.022 
 H11 #37    C13 #21     2.781    0.289    0.588   -0.299    0.000  3.599  0.028 
 H11 #37    O1 #23      2.670    0.196    0.490   -0.293    0.000  3.325  0.035 
 H11 #37    O2 #24      3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H11 #37    H8 #34      2.613    0.006    0.105   -0.099    0.000  2.970  0.022 
 H11 #37    H9 #35      3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H12 #38    C8 #16      3.307   -0.016    0.081   -0.097    0.000  3.599  0.028 
 H12 #38    C9 #17      3.021    0.062    0.237   -0.175    0.000  3.599  0.028 
 H12 #38    C13 #21     3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H12 #38    O1 #23      2.656    0.215    0.518   -0.303    0.000  3.325  0.035 
 H12 #38    O2 #24      2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H12 #38    H4 #30      2.683   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H13 #39    C9 #17      3.723   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H13 #39    C13 #21     2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H13 #39    O1 #23      3.360   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H13 #39    O2 #24      2.673    0.193    0.484   -0.291    0.000  3.325  0.035 
 H13 #39    H9 #35      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H14 #40    C10 #18     3.278   -0.033    0.033   -0.066    8.382  3.276  0.033 
 H14 #40    H1 #27      2.654   -0.021    0.018   -0.039   19.648  2.614  0.022 
 H14 #40    H6 #32      2.284    0.083    0.238   -0.156    0.000  2.792  0.021 
 H14 #40    H7 #33      2.247    0.113    0.286   -0.173    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAPCUZ

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    N1 #3        81    N2 #4        81
 C1 #5        41    C2 #6        78    C3 #7        78    C4 #8        80
 C5 #9         1    C6 #10        1    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   N1 #3       NIM+   N2 #4       NIM+
 C1 #5       CS2M   C2 #6       C5     C3 #7       C5     C4 #8       CIM+
 C5 #9       CR     C6 #10      CR     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    N1 #3     -0.764    N2 #4     -0.764
 C1 #5      0.696    C2 #6      0.200    C3 #7      0.200    C4 #8      0.604
 C5 #9      0.514    C6 #10     0.514    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    N1 #3      0.500    N2 #4      0.500
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     68.97469
 
 Bond Stretching          1.85147
 Angle Bending            4.22935
 Out-of-Plane Bending     0.00063
 Stretch-Bend             0.03173
 Bond Torsion
     Rotatable Bonds      7.12545
     Ring Bonds           0.00169
     Total Torsion        7.12714
 Nonbonded
     vdW Repulsion       23.06127
     vdW Attraction     -16.37503
     Net vdW              6.68624
 Electrostatic           49.04812
 
     RMS gradient =  1.95E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         72   41     0      1.683    1.678    0.005     0.008     4.519
 S2 #2      C1 #5         72   41     0      1.683    1.678    0.005     0.008     4.519
 N1 #3      C2 #6         81   78     0      1.379    1.381   -0.002     0.002     5.046
 N1 #3      C4 #8         81   80     0      1.360    1.335    0.025     0.356     8.237
 N1 #3      C5 #9         81    1     0      1.458    1.441    0.017     0.096     4.512
 N2 #4      C3 #7         81   78     0      1.379    1.381   -0.002     0.002     5.046
 N2 #4      C4 #8         81   80     0      1.360    1.335    0.025     0.355     8.237
 N2 #4      C6 #10        81    1     0      1.458    1.441    0.017     0.096     4.512
 C1 #5      C4 #8         41   80     0      1.485    1.434    0.051     0.872     5.222
 C2 #6      C3 #7         78   78     0      1.364    1.374   -0.010     0.037     5.573
 C2 #6      H1 #11        78    5     0      1.075    1.080   -0.005     0.009     5.506
 C3 #7      H2 #12        78    5     0      1.075    1.080   -0.005     0.009     5.506
 C5 #9      H3 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H4 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #9      H5 #15         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #10     H6 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H7 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     H8 #18         1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.8515


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #3      C4    78   81   80    0     109.916    110.556     -0.640      0.009      0.957
 C2   N1 #3      C5    78   81    1    0     126.539    126.535      0.004      0.000      0.879
 C4   N1 #3      C5    80   81    1    0     123.543    126.324     -2.781      0.155      0.895
 C3   N2 #4      C4    78   81   80    0     109.917    110.556     -0.639      0.009      0.957
 C3   N2 #4      C6    78   81    1    0     126.538    126.535      0.003      0.000      0.879
 C4   N2 #4      C6    80   81    1    0     123.542    126.324     -2.782      0.155      0.895
 S1   C1 #5      S2    72   41   72    0     130.183    130.128      0.055      0.000      0.912
 S1   C1 #5      C4    72   41   80    0     114.913    112.175      2.738      0.176      1.094
 S2   C1 #5      C4    72   41   80    0     114.905    112.175      2.730      0.175      1.094
 N1   C2 #6      C3    81   78   78    0     107.056    105.130      1.926      0.104      1.302
 N1   C2 #6      H1    81   78    5    0     119.099    109.881      9.218      0.945      0.542
 C3   C2 #6      H1    78   78    5    0     133.845    128.000      5.845      0.392      0.546
 N2   C3 #7      C2    81   78   78    0     107.055    105.130      1.925      0.104      1.302
 N2   C3 #7      H2    81   78    5    0     119.099    109.881      9.218      0.945      0.542
 C2   C3 #7      H2    78   78    5    0     133.845    128.000      5.845      0.392      0.546
 N1   C4 #8      N2    81   80   81    0     106.055    108.609     -2.554      0.175      1.205
 N1   C4 #8      C1    81   80   41    0     126.971    125.057      1.914      0.072      0.909
 N2   C4 #8      C1    81   80   41    0     126.975    125.057      1.918      0.072      0.909
 N1   C5 #9      H3    81    1    5    0     109.803    107.870      1.933      0.058      0.721
 N1   C5 #9      H4    81    1    5    0     109.255    107.870      1.385      0.030      0.721
 N1   C5 #9      H5    81    1    5    0     109.832    107.870      1.962      0.060      0.721
 H3   C5 #9      H4     5    1    5    0     108.972    108.836      0.136      0.000      0.516
 H3   C5 #9      H5     5    1    5    0     108.623    108.836     -0.213      0.001      0.516
 H4   C5 #9      H5     5    1    5    0     110.341    108.836      1.505      0.025      0.516
 N2   C6 #10     H6    81    1    5    0     109.803    107.870      1.933      0.058      0.721
 N2   C6 #10     H7    81    1    5    0     109.255    107.870      1.385      0.030      0.721
 N2   C6 #10     H8    81    1    5    0     109.829    107.870      1.959      0.060      0.721
 H6   C6 #10     H7     5    1    5    0     108.970    108.836      0.134      0.000      0.516
 H6   C6 #10     H8     5    1    5    0     108.624    108.836     -0.212      0.001      0.516
 H7   C6 #10     H8     5    1    5    0     110.344    108.836      1.508      0.025      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.2293


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #3      C4    78   81   80    0     109.916     -0.640     -0.002      0.001      0.366
 C4   N1 #3      C2    80   81   78    0     109.916     -0.640      0.025     -0.017      0.419
 C2   N1 #3      C5    78   81    1    0     126.539      0.004     -0.002      0.000      0.300
 C5   N1 #3      C2     1   81   78    0     126.539      0.004      0.017      0.000      0.300
 C4   N1 #3      C5    80   81    1    0     123.543     -2.781      0.025     -0.053      0.300
 C5   N1 #3      C4     1   81   80    0     123.543     -2.781      0.017     -0.037      0.300
 C3   N2 #4      C4    78   81   80    0     109.917     -0.639     -0.002      0.001      0.366
 C4   N2 #4      C3    80   81   78    0     109.917     -0.639      0.025     -0.017      0.419
 C3   N2 #4      C6    78   81    1    0     126.538      0.003     -0.002      0.000      0.300
 C6   N2 #4      C3     1   81   78    0     126.538      0.003      0.017      0.000      0.300
 C4   N2 #4      C6    80   81    1    0     123.542     -2.782      0.025     -0.053      0.300
 C6   N2 #4      C4     1   81   80    0     123.542     -2.782      0.017     -0.037      0.300
 S1   C1 #5      S2    72   41   72    0     130.183      0.055      0.005      0.000      0.500
 S2   C1 #5      S1    72   41   72    0     130.183      0.055      0.005      0.000      0.500
 S1   C1 #5      C4    72   41   80    0     114.913      2.738      0.005      0.017      0.500
 C4   C1 #5      S1    80   41   72    0     114.913      2.738      0.051      0.104      0.300
 S2   C1 #5      C4    72   41   80    0     114.905      2.730      0.005      0.017      0.500
 C4   C1 #5      S2    80   41   72    0     114.905      2.730      0.051      0.104      0.300
 N1   C2 #6      C3    81   78   78    0     107.056      1.926     -0.002     -0.003      0.314
 C3   C2 #6      N1    78   78   81    0     107.056      1.926     -0.010      0.018     -0.398
 N1   C2 #6      H1    81   78    5    0     119.099      9.218     -0.002     -0.013      0.250
 H1   C2 #6      N1     5   78   81    0     119.099      9.218     -0.005     -0.009      0.083
 C3   C2 #6      H1    78   78    5    0     133.845      5.845     -0.010     -0.035      0.250
 H1   C2 #6      C3     5   78   78    0     133.845      5.845     -0.005     -0.020      0.279
 N2   C3 #7      C2    81   78   78    0     107.055      1.925     -0.002     -0.003      0.314
 C2   C3 #7      N2    78   78   81    0     107.055      1.925     -0.010      0.018     -0.398
 N2   C3 #7      H2    81   78    5    0     119.099      9.218     -0.002     -0.013      0.250
 H2   C3 #7      N2     5   78   81    0     119.099      9.218     -0.005     -0.009      0.083
 C2   C3 #7      H2    78   78    5    0     133.845      5.845     -0.010     -0.035      0.250
 H2   C3 #7      C2     5   78   78    0     133.845      5.845     -0.005     -0.020      0.279
 N1   C4 #8      N2    81   80   81    0     106.055     -2.554      0.025     -0.118      0.732
 N2   C4 #8      N1    81   80   81    0     106.055     -2.554      0.025     -0.118      0.732
 N1   C4 #8      C1    81   80   41    0     126.971      1.914      0.025      0.036      0.300
 C1   C4 #8      N1    41   80   81    0     126.971      1.914      0.051      0.073      0.300
 N2   C4 #8      C1    81   80   41    0     126.975      1.918      0.025      0.036      0.300
 C1   C4 #8      N2    41   80   81    0     126.975      1.918      0.051      0.073      0.300
 N1   C5 #9      H3    81    1    5    0     109.803      1.933      0.017      0.025      0.300
 H3   C5 #9      N1     5    1   81    0     109.803      1.933      0.001      0.000      0.100
 N1   C5 #9      H4    81    1    5    0     109.255      1.385      0.017      0.018      0.300
 H4   C5 #9      N1     5    1   81    0     109.255      1.385      0.000      0.000      0.100
 N1   C5 #9      H5    81    1    5    0     109.832      1.962      0.017      0.026      0.300
 H5   C5 #9      N1     5    1   81    0     109.832      1.962     -0.001      0.000      0.100
 H3   C5 #9      H4     5    1    5    0     108.972      0.136      0.001      0.000      0.115
 H4   C5 #9      H3     5    1    5    0     108.972      0.136      0.000      0.000      0.115
 H3   C5 #9      H5     5    1    5    0     108.623     -0.213      0.001      0.000      0.115
 H5   C5 #9      H3     5    1    5    0     108.623     -0.213     -0.001      0.000      0.115
 H4   C5 #9      H5     5    1    5    0     110.341      1.505      0.000      0.000      0.115
 H5   C5 #9      H4     5    1    5    0     110.341      1.505     -0.001      0.000      0.115
 N2   C6 #10     H6    81    1    5    0     109.803      1.933      0.017      0.025      0.300
 H6   C6 #10     N2     5    1   81    0     109.803      1.933      0.001      0.000      0.100
 N2   C6 #10     H7    81    1    5    0     109.255      1.385      0.017      0.018      0.300
 H7   C6 #10     N2     5    1   81    0     109.255      1.385      0.000      0.000      0.100
 N2   C6 #10     H8    81    1    5    0     109.829      1.959      0.017      0.026      0.300
 H8   C6 #10     N2     5    1   81    0     109.829      1.959     -0.001      0.000      0.100
 H6   C6 #10     H7     5    1    5    0     108.970      0.134      0.001      0.000      0.115
 H7   C6 #10     H6     5    1    5    0     108.970      0.134      0.000      0.000      0.115
 H6   C6 #10     H8     5    1    5    0     108.624     -0.212      0.001      0.000      0.115
 H8   C6 #10     H6     5    1    5    0     108.624     -0.212     -0.001      0.000      0.115
 H7   C6 #10     H8     5    1    5    0     110.344      1.508      0.000      0.000      0.115
 H8   C6 #10     H7     5    1    5    0     110.344      1.508     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0317


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C4   C5 #9         78 81 80  1        -0.385       0.000      0.025
 C2   N1   C5   C4 #8         78 81  1 80         0.450       0.000      0.025
 C4   N1   C5   C2 #6         80 81  1 78        -0.434       0.000      0.025
 C3   N2   C4   C6 #10        78 81 80  1        -0.388       0.000      0.025
 C3   N2   C6   C4 #8         78 81  1 80         0.454       0.000      0.025
 C4   N2   C6   C3 #7         80 81  1 78        -0.438       0.000      0.025
 S1   C1   S2   C4 #8         72 41 72 80         0.000       0.000      0.180
 S1   C1   C4   S2 #2         72 41 80 72         0.000       0.000      0.180
 S2   C1   C4   S1 #1         72 41 80 72         0.000       0.000      0.180
 N1   C2   C3   H1 #11        81 78 78  5        -0.069       0.000      0.046
 N1   C2   H1   C3 #7         81 78  5 78         0.075       0.000      0.046
 C3   C2   H1   N1 #3         78 78  5 81        -0.091       0.000      0.046
 N2   C3   C2   H2 #12        81 78 78  5        -0.069       0.000      0.046
 N2   C3   H2   C2 #6         81 78  5 78         0.076       0.000      0.046
 C2   C3   H2   N2 #4         78 78  5 81        -0.092       0.000      0.046
 N1   C4   N2   C1 #5         81 80 81 41         0.000       0.000      0.080
 N1   C4   C1   N2 #4         81 80 41 81         0.000       0.000      0.080
 N2   C4   C1   N1 #3         81 80 41 81         0.000       0.000      0.080

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0006


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C4 #8      N1       72  41  80  81     0     -84.158     1.781   0.000   1.800   0.000
 S1   C1 #5      C4 #8      N2       72  41  80  81     0      95.835     1.781   0.000   1.800   0.000
 S2   C1 #5      C4 #8      N1       72  41  80  81     0      95.846     1.781   0.000   1.800   0.000
 S2   C1 #5      C4 #8      N2       72  41  80  81     0     -84.162     1.781   0.000   1.800   0.000
 N1   C2 #6      C3 #7      N2       81  78  78  81     0      -0.302     0.000   0.000   7.000   0.000
 N1   C2 #6      C3 #7      H2       81  78  78   5     0     179.794     0.000   0.000   7.000   0.000
 N1   C4 #8      N2 #4      C3       81  80  81  78     0      -0.099     0.000   0.000   4.000   0.000
 N1   C4 #8      N2 #4      C6       81  80  81   1     0    -179.633     0.000   0.000   4.000   0.000
 N2   C3 #7      C2 #6      H1       81  78  78   5     0     179.793     0.000   0.000   7.000   0.000
 N2   C4 #8      N1 #3      C2       81  80  81  78     0      -0.094     0.000   0.000   4.000   0.000
 N2   C4 #8      N1 #3      C5       81  80  81   1     0    -179.632     0.000   0.000   4.000   0.000
 C1   C4 #8      N1 #3      C2       41  80  81  78     0     179.900     0.000   0.000   4.000   0.000
 C1   C4 #8      N1 #3      C5       41  80  81   1     0       0.361     0.000   0.000   4.000   0.000
 C1   C4 #8      N2 #4      C3       41  80  81  78     0     179.907     0.000   0.000   4.000   0.000
 C1   C4 #8      N2 #4      C6       41  80  81   1     0       0.373     0.000   0.000   4.000   0.000
 C2   N1 #3      C5 #9      H3       78  81   1   5     0      10.543     0.000   0.000   0.000   0.000
 C2   N1 #3      C5 #9      H4       78  81   1   5     0    -108.915     0.000   0.000   0.000   0.000
 C2   N1 #3      C5 #9      H5       78  81   1   5     0     129.928     0.000   0.000   0.000   0.000
 C2   C3 #7      N2 #4      C4       78  78  81  80     0       0.254     0.000   0.000   4.000   0.000
 C2   C3 #7      N2 #4      C6       78  78  81   1     0     179.771     0.000   0.000   4.000   0.000
 C3   N2 #4      C6 #10     H6       78  81   1   5     0      10.543     0.000   0.000   0.000   0.000
 C3   N2 #4      C6 #10     H7       78  81   1   5     0    -108.914     0.000   0.000   0.000   0.000
 C3   N2 #4      C6 #10     H8       78  81   1   5     0     129.927     0.000   0.000   0.000   0.000
 C3   C2 #6      N1 #3      C4       78  78  81  80     0       0.251     0.000   0.000   4.000   0.000
 C3   C2 #6      N1 #3      C5       78  78  81   1     0     179.772     0.000   0.000   4.000   0.000
 C4   N1 #3      C2 #6      H1       80  81  78   5     0    -179.828     0.000   0.000   4.000   0.000
 C4   N1 #3      C5 #9      H3       80  81   1   5     0    -169.997     0.000   0.000   0.000   0.000
 C4   N1 #3      C5 #9      H4       80  81   1   5     0      70.545     0.000   0.000   0.000   0.000
 C4   N1 #3      C5 #9      H5       80  81   1   5     0     -50.612     0.000   0.000   0.000   0.000
 C4   N2 #4      C3 #7      H2       80  81  78   5     0    -179.826     0.000   0.000   4.000   0.000
 C4   N2 #4      C6 #10     H6       80  81   1   5     0    -170.002     0.000   0.000   0.000   0.000
 C4   N2 #4      C6 #10     H7       80  81   1   5     0      70.542     0.000   0.000   0.000   0.000
 C4   N2 #4      C6 #10     H8       80  81   1   5     0     -50.618     0.000   0.000   0.000   0.000
 C5   N1 #3      C2 #6      H1        1  81  78   5     0      -0.307     0.000   0.000   4.000   0.000
 C6   N2 #4      C3 #7      H2        1  81  78   5     0      -0.309     0.000   0.000   4.000   0.000
 H1   C2 #6      C3 #7      H2        5  78  78   5     0      -0.111     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.1271


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    62.860     6.686    23.061   -16.375    49.048     7.125

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      S1 #1       3.499    0.511    1.348   -0.837   40.211  4.323  0.106 
 N1 #3      S2 #2       3.594    0.295    0.998   -0.704   39.161  4.323  0.106 
 N2 #4      S1 #1       3.594    0.295    0.998   -0.704   39.161  4.323  0.106 
 N2 #4      S2 #2       3.499    0.511    1.348   -0.837   40.211  4.323  0.106 
 C2 #6      S1 #1       4.618   -0.122    0.085   -0.207  -10.671  4.478  0.127 
 C2 #6      S2 #2       4.665   -0.119    0.075   -0.194  -10.565  4.478  0.127 
 C2 #6      C1 #5       3.685   -0.017    0.250   -0.266    9.283  4.095  0.067 
 C3 #7      S1 #1       4.665   -0.119    0.075   -0.194  -10.565  4.478  0.127 
 C3 #7      S2 #2       4.618   -0.122    0.085   -0.207  -10.671  4.478  0.127 
 C3 #7      C1 #5       3.685   -0.017    0.250   -0.266    9.283  4.095  0.067 
 C5 #9      S1 #1       3.739    0.175    0.843   -0.667  -33.789  4.393  0.117 
 C5 #9      S2 #2       3.944   -0.024    0.448   -0.472  -32.053  4.393  0.117 
 C5 #9      N2 #4       3.581   -0.054    0.153   -0.207  -26.932  3.819  0.068 
 C5 #9      C1 #5       3.059    0.704    1.427   -0.724   28.657  3.961  0.068 
 C5 #9      C3 #7       3.625    0.000    0.285   -0.285    6.967  4.075  0.067 
 C6 #10     S1 #1       3.944   -0.024    0.448   -0.472  -32.053  4.393  0.117 
 C6 #10     S2 #2       3.739    0.175    0.843   -0.667  -33.789  4.393  0.117 
 C6 #10     N1 #3       3.581   -0.054    0.153   -0.207  -26.932  3.819  0.068 
 C6 #10     C1 #5       3.059    0.704    1.427   -0.723   28.657  3.961  0.068 
 C6 #10     C2 #6       3.625    0.000    0.285   -0.285    6.967  4.075  0.067 
 H1 #11     N2 #4       3.271   -0.031    0.055   -0.086   -8.593  3.409  0.033 
 H1 #11     C4 #8       3.243   -0.013    0.094   -0.106    6.853  3.563  0.029 
 H1 #11     C5 #9       2.780    0.291    0.591   -0.300    6.786  3.599  0.028 
 H2 #12     N1 #3       3.271   -0.031    0.055   -0.086   -8.593  3.409  0.033 
 H2 #12     C4 #8       3.243   -0.013    0.094   -0.106    6.853  3.563  0.029 
 H2 #12     C6 #10      2.780    0.291    0.591   -0.300    6.786  3.599  0.028 
 H2 #12     H1 #11      2.854   -0.020    0.036   -0.056    1.930  2.970  0.022 
 H3 #13     C2 #6       2.658    0.858    1.345   -0.488    0.000  3.793  0.025 
 H3 #13     C3 #7       3.957   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H3 #13     C4 #8       3.362   -0.024    0.060   -0.084    0.000  3.563  0.029 
 H3 #13     H1 #11      2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 H4 #14     S1 #1       3.321    0.252    0.587   -0.334    0.000  4.182  0.037 
 H4 #14     S2 #2       4.321   -0.036    0.025   -0.060    0.000  4.182  0.037 
 H4 #14     C1 #5       3.172    0.014    0.147   -0.133    0.000  3.633  0.027 
 H4 #14     C2 #6       3.162    0.064    0.224   -0.160    0.000  3.793  0.025 
 H4 #14     C4 #8       2.860    0.162    0.402   -0.240    0.000  3.563  0.029 
 H5 #15     S1 #1       3.799   -0.016    0.124   -0.140    0.000  4.182  0.037 
 H5 #15     S2 #2       3.360    0.206    0.515   -0.310    0.000  4.182  0.037 
 H5 #15     C1 #5       2.917    0.154    0.382   -0.228    0.000  3.633  0.027 
 H5 #15     C2 #6       3.281    0.020    0.146   -0.126    0.000  3.793  0.025 
 H5 #15     C4 #8       2.743    0.313    0.627   -0.314    0.000  3.563  0.029 
 H6 #16     C2 #6       3.957   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H6 #16     C3 #7       2.658    0.858    1.345   -0.488    0.000  3.793  0.025 
 H6 #16     C4 #8       3.362   -0.024    0.060   -0.084    0.000  3.563  0.029 
 H6 #16     H2 #12      2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 H7 #17     S1 #1       4.320   -0.036    0.025   -0.060    0.000  4.182  0.037 
 H7 #17     S2 #2       3.321    0.252    0.587   -0.334    0.000  4.182  0.037 
 H7 #17     C1 #5       3.172    0.014    0.147   -0.133    0.000  3.633  0.027 
 H7 #17     C3 #7       3.162    0.064    0.224   -0.160    0.000  3.793  0.025 
 H7 #17     C4 #8       2.859    0.162    0.402   -0.240    0.000  3.563  0.029 
 H8 #18     S1 #1       3.360    0.206    0.515   -0.310    0.000  4.182  0.037 
 H8 #18     S2 #2       3.799   -0.016    0.124   -0.140    0.000  4.182  0.037 
 H8 #18     C1 #5       2.917    0.154    0.382   -0.228    0.000  3.633  0.027 
 H8 #18     C3 #7       3.281    0.020    0.146   -0.126    0.000  3.793  0.025 
 H8 #18     C4 #8       2.743    0.313    0.627   -0.314    0.000  3.563  0.029 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KARYAD

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        42
 C1 #5         1    C2 #6         1    C3 #7         1    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        4    C10 #14       1    C11 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    N1 #4       NSP 
 C1 #5       CR     C2 #6       CR     C3 #7       CR     C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CSP    C10 #14     CR     C11 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.557
 C1 #5      0.305    C2 #6      0.105    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.357    C10 #14    0.000    C11 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.61636
 
 Bond Stretching          4.31066
 Angle Bending           21.81868
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.48065
 Bond Torsion
     Rotatable Bonds      0.08788
     Ring Bonds           6.03716
     Total Torsion        6.12504
 Nonbonded
     vdW Repulsion       55.40859
     vdW Attraction     -36.41662
     Net vdW             18.99198
 Electrostatic          -18.14934
 
     RMS gradient =  2.83E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      O2 #3         18   32     0      1.449    1.450   -0.001     0.000    10.748
 S1 #1      C1 #5         18    1     0      1.791    1.772    0.019     0.085     3.258
 S1 #1      C2 #6         18    1     0      1.826    1.772    0.054     0.604     3.258
 N1 #4      C9 #13        42    4     0      1.161    1.160    0.001     0.001    16.582
 C1 #5      C6 #10         1    1     0      1.545    1.508    0.037     0.383     4.258
 C1 #5      C7 #11         1    1     0      1.552    1.508    0.044     0.533     4.258
 C1 #5      C9 #13         1    4     0      1.458    1.459   -0.001     0.000     4.707
 C2 #6      C3 #7          1    1     0      1.547    1.508    0.039     0.442     4.258
 C2 #6      C10 #14        1    1     0      1.531    1.508    0.023     0.156     4.258
 C2 #6      C11 #15        1    1     0      1.542    1.508    0.034     0.337     4.258
 C3 #7      C4 #8          1    1     0      1.550    1.508    0.042     0.492     4.258
 C3 #7      C7 #11         1    1     0      1.552    1.508    0.044     0.534     4.258
 C3 #7      H1 #16         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #8      C5 #9          1    1     0      1.539    1.508    0.031     0.270     4.258
 C4 #8      H2 #17         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C4 #8      H3 #18         1    5     0      1.097    1.093    0.004     0.004     4.766
 C5 #9      C6 #10         1    1     0      1.539    1.508    0.031     0.279     4.258
 C5 #9      C8 #12         1    1     0      1.524    1.508    0.016     0.077     4.258
 C5 #9      H4 #19         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C6 #10     H5 #20         1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #10     H6 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     C8 #12         1    1     0      1.524    1.508    0.016     0.079     4.258
 C7 #11     H7 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #12     H8 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #14    H10 #25        1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #14    H11 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #14    H12 #27        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #15    H13 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #15    H14 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    H15 #30        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     4.3107


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.257    120.924     -0.667      0.015      1.569
 O1   S1 #1      C1    32   18    1    0     109.488    107.066      2.422      0.183      1.446
 O1   S1 #1      C2    32   18    1    0     109.043    107.066      1.977      0.122      1.446
 O2   S1 #1      C1    32   18    1    0     110.365    107.066      3.299      0.337      1.446
 O2   S1 #1      C2    32   18    1    0     108.474    107.066      1.408      0.062      1.446
 C1   S1 #1      C2     1   18    1    0      96.607    101.166     -4.559      0.578      1.230
 S1   C1 #5      C6    18    1    1    0     114.179    109.315      4.864      0.548      1.093
 S1   C1 #5      C7    18    1    1    0     105.647    109.315     -3.668      0.331      1.093
 S1   C1 #5      C9    18    1    4    0     108.260    105.351      2.909      0.216      1.187
 C6   C1 #5      C7     1    1    1    0     102.421    109.608     -7.187      1.012      0.851
 C6   C1 #5      C9     1    1    4    0     112.642    110.265      2.377      0.123      1.006
 C7   C1 #5      C9     1    1    4    0     113.508    110.265      3.243      0.227      1.006
 S1   C2 #6      C3    18    1    1    0     103.931    109.315     -5.384      0.721      1.093
 S1   C2 #6      C10   18    1    1    0     111.568    109.315      2.253      0.120      1.093
 S1   C2 #6      C11   18    1    1    0     109.776    109.315      0.461      0.005      1.093
 C3   C2 #6      C10    1    1    1    0     114.062    109.608      4.454      0.359      0.851
 C3   C2 #6      C11    1    1    1    0     109.451    109.608     -0.157      0.000      0.851
 C10  C2 #6      C11    1    1    1    0     107.983    109.608     -1.625      0.050      0.851
 C2   C3 #7      C4     1    1    1    0     117.672    109.608      8.064      1.145      0.851
 C2   C3 #7      C7     1    1    1    0     106.996    109.608     -2.612      0.130      0.851
 C2   C3 #7      H1     1    1    5    0     110.681    110.549      0.132      0.000      0.636
 C4   C3 #7      C7     1    1    1    0     101.778    109.608     -7.830      1.206      0.851
 C4   C3 #7      H1     1    1    5    0     108.394    110.549     -2.155      0.066      0.636
 C7   C3 #7      H1     1    1    5    0     110.930    110.549      0.381      0.002      0.636
 C3   C4 #8      C5     1    1    1    0     103.441    109.608     -6.167      0.740      0.851
 C3   C4 #8      H2     1    1    5    0     114.927    110.549      4.378      0.259      0.636
 C3   C4 #8      H3     1    1    5    0     109.340    110.549     -1.209      0.021      0.636
 C5   C4 #8      H2     1    1    5    0     111.448    110.549      0.899      0.011      0.636
 C5   C4 #8      H3     1    1    5    0     109.933    110.549     -0.616      0.005      0.636
 H2   C4 #8      H3     5    1    5    0     107.679    108.836     -1.157      0.015      0.516
 C4   C5 #9      C6     1    1    1    0     108.809    109.608     -0.799      0.012      0.851
 C4   C5 #9      C8     1    1    1    0     102.353    109.608     -7.255      1.032      0.851
 C4   C5 #9      H4     1    1    5    0     113.839    110.549      3.290      0.147      0.636
 C6   C5 #9      C8     1    1    1    0     101.627    109.608     -7.981      1.255      0.851
 C6   C5 #9      H4     1    1    5    0     113.604    110.549      3.055      0.127      0.636
 C8   C5 #9      H4     1    1    5    0     115.367    110.549      4.818      0.313      0.636
 C1   C6 #10     C5     1    1    1    0     102.606    109.608     -7.002      0.959      0.851
 C1   C6 #10     H5     1    1    5    0     111.453    110.549      0.904      0.011      0.636
 C1   C6 #10     H6     1    1    5    0     114.886    110.549      4.337      0.254      0.636
 C5   C6 #10     H5     1    1    5    0     109.040    110.549     -1.509      0.032      0.636
 C5   C6 #10     H6     1    1    5    0     111.515    110.549      0.966      0.013      0.636
 H5   C6 #10     H6     5    1    5    0     107.252    108.836     -1.584      0.029      0.516
 C1   C7 #11     C3     1    1    1    0     103.768    109.608     -5.840      0.662      0.851
 C1   C7 #11     C8     1    1    1    0     104.300    109.608     -5.308      0.545      0.851
 C1   C7 #11     H7     1    1    5    0     115.424    110.549      4.875      0.320      0.636
 C3   C7 #11     C8     1    1    1    0     102.700    109.608     -6.908      0.933      0.851
 C3   C7 #11     H7     1    1    5    0     114.253    110.549      3.704      0.186      0.636
 C8   C7 #11     H7     1    1    5    0     114.872    110.549      4.323      0.253      0.636
 C5   C8 #12     C7     1    1    1    0      93.712    109.608    -15.896      5.237      0.851
 C5   C8 #12     H8     1    1    5    0     113.180    110.549      2.631      0.095      0.636
 C5   C8 #12     H9     1    1    5    0     113.282    110.549      2.733      0.102      0.636
 C7   C8 #12     H8     1    1    5    0     113.087    110.549      2.538      0.088      0.636
 C7   C8 #12     H9     1    1    5    0     113.233    110.549      2.684      0.099      0.636
 H8   C8 #12     H9     5    1    5    0     109.665    108.836      0.829      0.008      0.516
 N1   C9 #13     C1    42    4    1    0     175.568    180.000     -4.432      0.199      0.463
 C2   C10 #14    H10    1    1    5    0     110.718    110.549      0.169      0.000      0.636
 C2   C10 #14    H11    1    1    5    0     110.891    110.549      0.342      0.002      0.636
 C2   C10 #14    H12    1    1    5    0     113.060    110.549      2.511      0.086      0.636
 H10  C10 #14    H11    5    1    5    0     107.843    108.836     -0.993      0.011      0.516
 H10  C10 #14    H12    5    1    5    0     106.326    108.836     -2.510      0.073      0.516
 H11  C10 #14    H12    5    1    5    0     107.752    108.836     -1.084      0.013      0.516
 C2   C11 #15    H13    1    1    5    0     110.900    110.549      0.351      0.002      0.636
 C2   C11 #15    H14    1    1    5    0     112.229    110.549      1.680      0.039      0.636
 C2   C11 #15    H15    1    1    5    0     111.145    110.549      0.596      0.005      0.636
 H13  C11 #15    H14    5    1    5    0     107.614    108.836     -1.222      0.017      0.516
 H13  C11 #15    H15    5    1    5    0     107.551    108.836     -1.285      0.019      0.516
 H14  C11 #15    H15    5    1    5    0     107.181    108.836     -1.655      0.031      0.516

     TOTAL ANGLE STRAIN ENERGY =    21.8187


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.257     -0.667      0.000      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     120.257     -0.667     -0.001      0.000      0.404
 O1   S1 #1      C1    32   18    1    0     109.488      2.422      0.000      0.000      0.390
 C1   S1 #1      O1     1   18   32    0     109.488      2.422      0.019     -0.011     -0.091
 O1   S1 #1      C2    32   18    1    0     109.043      1.977      0.000      0.000      0.390
 C2   S1 #1      O1     1   18   32    0     109.043      1.977      0.054     -0.024     -0.091
 O2   S1 #1      C1    32   18    1    0     110.365      3.299     -0.001     -0.002      0.390
 C1   S1 #1      O2     1   18   32    0     110.365      3.299      0.019     -0.015     -0.091
 O2   S1 #1      C2    32   18    1    0     108.474      1.408     -0.001     -0.001      0.390
 C2   S1 #1      O2     1   18   32    0     108.474      1.408      0.054     -0.017     -0.091
 C1   S1 #1      C2     1   18    1    0      96.607     -4.559      0.019     -0.005      0.023
 C2   S1 #1      C1     1   18    1    0      96.607     -4.559      0.054     -0.014      0.023
 S1   C1 #5      C6    18    1    1    0     114.179      4.864      0.019      0.119      0.500
 C6   C1 #5      S1     1    1   18    0     114.179      4.864      0.037      0.134      0.300
 S1   C1 #5      C7    18    1    1    0     105.647     -3.668      0.019     -0.090      0.500
 C7   C1 #5      S1     1    1   18    0     105.647     -3.668      0.044     -0.120      0.300
 S1   C1 #5      C9    18    1    4    0     108.260      2.909      0.019      0.071      0.500
 C9   C1 #5      S1     4    1   18    0     108.260      2.909     -0.001     -0.002      0.300
 C6   C1 #5      C7     1    1    1    0     102.421     -7.187      0.037     -0.136      0.206
 C7   C1 #5      C6     1    1    1    0     102.421     -7.187      0.044     -0.162      0.206
 C6   C1 #5      C9     1    1    4    0     112.642      2.377      0.037      0.066      0.300
 C9   C1 #5      C6     4    1    1    0     112.642      2.377     -0.001     -0.001      0.300
 C7   C1 #5      C9     1    1    4    0     113.508      3.243      0.044      0.106      0.300
 C9   C1 #5      C7     4    1    1    0     113.508      3.243     -0.001     -0.002      0.300
 S1   C2 #6      C3    18    1    1    0     103.931     -5.384      0.054     -0.362      0.500
 C3   C2 #6      S1     1    1   18    0     103.931     -5.384      0.039     -0.160      0.300
 S1   C2 #6      C10   18    1    1    0     111.568      2.253      0.054      0.151      0.500
 C10  C2 #6      S1     1    1   18    0     111.568      2.253      0.023      0.039      0.300
 S1   C2 #6      C11   18    1    1    0     109.776      0.461      0.054      0.031      0.500
 C11  C2 #6      S1     1    1   18    0     109.776      0.461      0.034      0.012      0.300
 C3   C2 #6      C10    1    1    1    0     114.062      4.454      0.039      0.091      0.206
 C10  C2 #6      C3     1    1    1    0     114.062      4.454      0.023      0.053      0.206
 C3   C2 #6      C11    1    1    1    0     109.451     -0.157      0.039     -0.003      0.206
 C11  C2 #6      C3     1    1    1    0     109.451     -0.157      0.034     -0.003      0.206
 C10  C2 #6      C11    1    1    1    0     107.983     -1.625      0.023     -0.019      0.206
 C11  C2 #6      C10    1    1    1    0     107.983     -1.625      0.034     -0.029      0.206
 C2   C3 #7      C4     1    1    1    0     117.672      8.064      0.039      0.165      0.206
 C4   C3 #7      C2     1    1    1    0     117.672      8.064      0.042      0.174      0.206
 C2   C3 #7      C7     1    1    1    0     106.996     -2.612      0.039     -0.053      0.206
 C7   C3 #7      C2     1    1    1    0     106.996     -2.612      0.044     -0.059      0.206
 C2   C3 #7      H1     1    1    5    0     110.681      0.132      0.039      0.003      0.227
 H1   C3 #7      C2     5    1    1    0     110.681      0.132      0.005      0.000      0.070
 C4   C3 #7      C7     1    1    1    0     101.778     -7.830      0.042     -0.169      0.206
 C7   C3 #7      C4     1    1    1    0     101.778     -7.830      0.044     -0.177      0.206
 C4   C3 #7      H1     1    1    5    0     108.394     -2.155      0.042     -0.051      0.227
 H1   C3 #7      C4     5    1    1    0     108.394     -2.155      0.005     -0.002      0.070
 C7   C3 #7      H1     1    1    5    0     110.930      0.381      0.044      0.009      0.227
 H1   C3 #7      C7     5    1    1    0     110.930      0.381      0.005      0.000      0.070
 C3   C4 #8      C5     1    1    1    0     103.441     -6.167      0.042     -0.133      0.206
 C5   C4 #8      C3     1    1    1    0     103.441     -6.167      0.031     -0.098      0.206
 C3   C4 #8      H2     1    1    5    0     114.927      4.378      0.042      0.104      0.227
 H2   C4 #8      C3     5    1    1    0     114.927      4.378     -0.001     -0.001      0.070
 C3   C4 #8      H3     1    1    5    0     109.340     -1.209      0.042     -0.029      0.227
 H3   C4 #8      C3     5    1    1    0     109.340     -1.209      0.004     -0.001      0.070
 C5   C4 #8      H2     1    1    5    0     111.448      0.899      0.031      0.016      0.227
 H2   C4 #8      C5     5    1    1    0     111.448      0.899     -0.001      0.000      0.070
 C5   C4 #8      H3     1    1    5    0     109.933     -0.616      0.031     -0.011      0.227
 H3   C4 #8      C5     5    1    1    0     109.933     -0.616      0.004      0.000      0.070
 H2   C4 #8      H3     5    1    5    0     107.679     -1.157     -0.001      0.000      0.115
 H3   C4 #8      H2     5    1    5    0     107.679     -1.157      0.004     -0.001      0.115
 C4   C5 #9      C6     1    1    1    0     108.809     -0.799      0.031     -0.013      0.206
 C6   C5 #9      C4     1    1    1    0     108.809     -0.799      0.031     -0.013      0.206
 C4   C5 #9      C8     1    1    1    0     102.353     -7.255      0.031     -0.115      0.206
 C8   C5 #9      C4     1    1    1    0     102.353     -7.255      0.016     -0.060      0.206
 C4   C5 #9      H4     1    1    5    0     113.839      3.290      0.031      0.057      0.227
 H4   C5 #9      C4     5    1    1    0     113.839      3.290     -0.001     -0.001      0.070
 C6   C5 #9      C8     1    1    1    0     101.627     -7.981      0.031     -0.129      0.206
 C8   C5 #9      C6     1    1    1    0     101.627     -7.981      0.016     -0.067      0.206
 C6   C5 #9      H4     1    1    5    0     113.604      3.055      0.031      0.054      0.227
 H4   C5 #9      C6     5    1    1    0     113.604      3.055     -0.001     -0.001      0.070
 C8   C5 #9      H4     1    1    5    0     115.367      4.818      0.016      0.044      0.227
 H4   C5 #9      C8     5    1    1    0     115.367      4.818     -0.001     -0.001      0.070
 C1   C6 #10     C5     1    1    1    0     102.606     -7.002      0.037     -0.133      0.206
 C5   C6 #10     C1     1    1    1    0     102.606     -7.002      0.031     -0.113      0.206
 C1   C6 #10     H5     1    1    5    0     111.453      0.904      0.037      0.019      0.227
 H5   C6 #10     C1     5    1    1    0     111.453      0.904      0.005      0.001      0.070
 C1   C6 #10     H6     1    1    5    0     114.886      4.337      0.037      0.091      0.227
 H6   C6 #10     C1     5    1    1    0     114.886      4.337      0.000      0.000      0.070
 C5   C6 #10     H5     1    1    5    0     109.040     -1.509      0.031     -0.027      0.227
 H5   C6 #10     C5     5    1    1    0     109.040     -1.509      0.005     -0.001      0.070
 C5   C6 #10     H6     1    1    5    0     111.515      0.966      0.031      0.017      0.227
 H6   C6 #10     C5     5    1    1    0     111.515      0.966      0.000      0.000      0.070
 H5   C6 #10     H6     5    1    5    0     107.252     -1.584      0.005     -0.002      0.115
 H6   C6 #10     H5     5    1    5    0     107.252     -1.584      0.000      0.000      0.115
 C1   C7 #11     C3     1    1    1    0     103.768     -5.840      0.044     -0.132      0.206
 C3   C7 #11     C1     1    1    1    0     103.768     -5.840      0.044     -0.132      0.206
 C1   C7 #11     C8     1    1    1    0     104.300     -5.308      0.044     -0.120      0.206
 C8   C7 #11     C1     1    1    1    0     104.300     -5.308      0.016     -0.045      0.206
 C1   C7 #11     H7     1    1    5    0     115.424      4.875      0.044      0.121      0.227
 H7   C7 #11     C1     5    1    1    0     115.424      4.875      0.000      0.000      0.070
 C3   C7 #11     C8     1    1    1    0     102.700     -6.908      0.044     -0.156      0.206
 C8   C7 #11     C3     1    1    1    0     102.700     -6.908      0.016     -0.058      0.206
 C3   C7 #11     H7     1    1    5    0     114.253      3.704      0.044      0.092      0.227
 H7   C7 #11     C3     5    1    1    0     114.253      3.704      0.000      0.000      0.070
 C8   C7 #11     H7     1    1    5    0     114.872      4.323      0.016      0.040      0.227
 H7   C7 #11     C8     5    1    1    0     114.872      4.323      0.000      0.000      0.070
 C5   C8 #12     C7     1    1    1    0      93.712    -15.896      0.016     -0.132      0.206
 C7   C8 #12     C5     1    1    1    0      93.712    -15.896      0.016     -0.134      0.206
 C5   C8 #12     H8     1    1    5    0     113.180      2.631      0.016      0.024      0.227
 H8   C8 #12     C5     5    1    1    0     113.180      2.631      0.002      0.001      0.070
 C5   C8 #12     H9     1    1    5    0     113.282      2.733      0.016      0.025      0.227
 H9   C8 #12     C5     5    1    1    0     113.282      2.733      0.002      0.001      0.070
 C7   C8 #12     H8     1    1    5    0     113.087      2.538      0.016      0.024      0.227
 H8   C8 #12     C7     5    1    1    0     113.087      2.538      0.002      0.001      0.070
 C7   C8 #12     H9     1    1    5    0     113.233      2.684      0.016      0.025      0.227
 H9   C8 #12     C7     5    1    1    0     113.233      2.684      0.002      0.001      0.070
 H8   C8 #12     H9     5    1    5    0     109.665      0.829      0.002      0.000      0.115
 H9   C8 #12     H8     5    1    5    0     109.665      0.829      0.002      0.000      0.115
 C2   C10 #14    H10    1    1    5    0     110.718      0.169      0.023      0.002      0.227
 H10  C10 #14    C2     5    1    1    0     110.718      0.169      0.003      0.000      0.070
 C2   C10 #14    H11    1    1    5    0     110.891      0.342      0.023      0.005      0.227
 H11  C10 #14    C2     5    1    1    0     110.891      0.342      0.002      0.000      0.070
 C2   C10 #14    H12    1    1    5    0     113.060      2.511      0.023      0.033      0.227
 H12  C10 #14    C2     5    1    1    0     113.060      2.511      0.000      0.000      0.070
 H10  C10 #14    H11    5    1    5    0     107.843     -0.993      0.003     -0.001      0.115
 H11  C10 #14    H10    5    1    5    0     107.843     -0.993      0.002     -0.001      0.115
 H10  C10 #14    H12    5    1    5    0     106.326     -2.510      0.003     -0.002      0.115
 H12  C10 #14    H10    5    1    5    0     106.326     -2.510      0.000      0.000      0.115
 H11  C10 #14    H12    5    1    5    0     107.752     -1.084      0.002     -0.001      0.115
 H12  C10 #14    H11    5    1    5    0     107.752     -1.084      0.000      0.000      0.115
 C2   C11 #15    H13    1    1    5    0     110.900      0.351      0.034      0.007      0.227
 H13  C11 #15    C2     5    1    1    0     110.900      0.351      0.003      0.000      0.070
 C2   C11 #15    H14    1    1    5    0     112.229      1.680      0.034      0.033      0.227
 H14  C11 #15    C2     5    1    1    0     112.229      1.680      0.002      0.001      0.070
 C2   C11 #15    H15    1    1    5    0     111.145      0.596      0.034      0.012      0.227
 H15  C11 #15    C2     5    1    1    0     111.145      0.596      0.003      0.000      0.070
 H13  C11 #15    H14    5    1    5    0     107.614     -1.222      0.003     -0.001      0.115
 H14  C11 #15    H13    5    1    5    0     107.614     -1.222      0.002     -0.001      0.115
 H13  C11 #15    H15    5    1    5    0     107.551     -1.285      0.003     -0.001      0.115
 H15  C11 #15    H13    5    1    5    0     107.551     -1.285      0.003     -0.001      0.115
 H14  C11 #15    H15    5    1    5    0     107.181     -1.655      0.002     -0.001      0.115
 H15  C11 #15    H14    5    1    5    0     107.181     -1.655      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.4807


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C6 #10     C5       18   1   1   1     0    -105.718     0.260   0.000   0.000   0.300
 S1   C1 #5      C6 #10     H5       18   1   1   5     0     137.727     0.240   0.000   0.000   0.300
 S1   C1 #5      C6 #10     H6       18   1   1   5     0      15.481     0.253   0.000   0.000   0.300
 S1   C1 #5      C7 #11     C3       18   1   1   1     5      40.753     0.185   0.200  -0.800   1.500
 S1   C1 #5      C7 #11     C8       18   1   1   1     0     147.974     0.166   0.000   0.000   0.300
 S1   C1 #5      C7 #11     H7       18   1   1   5     0     -85.031     0.111   0.000   0.000   0.300
 S1   C2 #6      C3 #7      C4       18   1   1   1     0     -76.331     0.052   0.000   0.000   0.300
 S1   C2 #6      C3 #7      C7       18   1   1   1     5      37.327     0.355   0.200  -0.800   1.500
 S1   C2 #6      C3 #7      H1       18   1   1   5     0     158.302     0.087   0.000   0.000   0.300
 S1   C2 #6      C10 #14    H10      18   1   1   5     0     -64.987     0.005   0.000   0.000   0.300
 S1   C2 #6      C10 #14    H11      18   1   1   5     0     175.342     0.004   0.000   0.000   0.300
 S1   C2 #6      C10 #14    H12      18   1   1   5     0      54.199     0.007   0.000   0.000   0.300
 S1   C2 #6      C11 #15    H13      18   1   1   5     0    -176.335     0.003   0.000   0.000   0.300
 S1   C2 #6      C11 #15    H14      18   1   1   5     0     -55.939     0.003   0.000   0.000   0.300
 S1   C2 #6      C11 #15    H15      18   1   1   5     0      64.075     0.003   0.000   0.000   0.300
 O1   S1 #1      C1 #5      C6       32  18   1   1     0     -18.553     0.078   0.000   0.000   0.100
 O1   S1 #1      C1 #5      C7       32  18   1   1     0    -130.306     0.093   0.000   0.000   0.100
 O1   S1 #1      C1 #5      C9       32  18   1   4     0     107.782     0.090   0.000   0.000   0.100
 O1   S1 #1      C2 #6      C3       32  18   1   1     0     101.993     0.079   0.000   0.000   0.100
 O1   S1 #1      C2 #6      C10      32  18   1   1     0     -21.358     0.072   0.000   0.000   0.100
 O1   S1 #1      C2 #6      C11      32  18   1   1     0    -141.021     0.073   0.000   0.000   0.100
 O2   S1 #1      C1 #5      C6       32  18   1   1     0    -153.100     0.042   0.000   0.000   0.100
 O2   S1 #1      C1 #5      C7       32  18   1   1     0      95.147     0.063   0.000   0.000   0.100
 O2   S1 #1      C1 #5      C9       32  18   1   4     0     -26.765     0.058   0.000   0.000   0.100
 O2   S1 #1      C2 #6      C3       32  18   1   1     0    -125.373     0.098   0.000   0.000   0.100
 O2   S1 #1      C2 #6      C10      32  18   1   1     0     111.277     0.095   0.000   0.000   0.100
 O2   S1 #1      C2 #6      C11      32  18   1   1     0      -8.387     0.095   0.000   0.000   0.100
 C1   S1 #1      C2 #6      C3        1  18   1   1     5     -11.290     0.102   0.000   0.000   0.112
 C1   S1 #1      C2 #6      C10       1  18   1   1     0    -134.640     0.086   0.000   0.000   0.100
 C1   S1 #1      C2 #6      C11       1  18   1   1     0     105.697     0.087   0.000   0.000   0.100
 C1   C6 #10     C5 #9      C4        1   1   1   1     0      65.971     0.649   0.103   0.681   0.332
 C1   C6 #10     C5 #9      C8        1   1   1   1     5     -41.535     0.129   0.144  -0.547   1.126
 C1   C6 #10     C5 #9      H4        1   1   1   5     0    -166.093     0.006   0.639  -0.630   0.264
 C1   C7 #11     C3 #7      C2        1   1   1   1     5     -51.137    -0.155   0.144  -0.547   1.126
 C1   C7 #11     C3 #7      C4        1   1   1   1     0      72.905     0.725   0.103   0.681   0.332
 C1   C7 #11     C3 #7      H1        1   1   1   5     0    -171.953     0.002   0.639  -0.630   0.264
 C1   C7 #11     C8 #12     C5        1   1   1   1     5     -52.156    -0.178   0.144  -0.547   1.126
 C1   C7 #11     C8 #12     H8        1   1   1   5     0    -169.314     0.004   0.639  -0.630   0.264
 C1   C7 #11     C8 #12     H9        1   1   1   5     0      65.159    -0.060   0.639  -0.630   0.264
 C2   S1 #1      C1 #5      C6        1  18   1   1     0      94.364     0.061   0.000   0.000   0.100
 C2   S1 #1      C1 #5      C7        1  18   1   1     5     -17.389     0.090   0.000   0.000   0.112
 C2   S1 #1      C1 #5      C9        1  18   1   4     0    -139.301     0.077   0.000   0.000   0.100
 C2   C3 #7      C4 #8      C5        1   1   1   1     0     116.674     0.902   0.103   0.681   0.332
 C2   C3 #7      C4 #8      H2        1   1   1   5     0      -5.037     0.892   0.639  -0.630   0.264
 C2   C3 #7      C4 #8      H3        1   1   1   5     0    -126.238    -0.022   0.639  -0.630   0.264
 C2   C3 #7      C7 #11     C8        1   1   1   1     0    -159.552     0.173   0.103   0.681   0.332
 C2   C3 #7      C7 #11     H7        1   1   1   5     0      75.390    -0.149   0.639  -0.630   0.264
 C3   C2 #6      C10 #14    H10       1   1   1   5     0     177.625     0.000   0.639  -0.630   0.264
 C3   C2 #6      C10 #14    H11       1   1   1   5     0      57.954     0.037   0.639  -0.630   0.264
 C3   C2 #6      C10 #14    H12       1   1   1   5     0     -63.189    -0.036   0.639  -0.630   0.264
 C3   C2 #6      C11 #15    H13       1   1   1   5     0     -62.863    -0.032   0.639  -0.630   0.264
 C3   C2 #6      C11 #15    H14       1   1   1   5     0      57.533     0.044   0.639  -0.630   0.264
 C3   C2 #6      C11 #15    H15       1   1   1   5     0     177.547     0.000   0.639  -0.630   0.264
 C3   C4 #8      C5 #9      C6        1   1   1   1     0     -71.816     0.713   0.103   0.681   0.332
 C3   C4 #8      C5 #9      C8        1   1   1   1     5      35.194     0.361   0.144  -0.547   1.126
 C3   C4 #8      C5 #9      H4        1   1   1   5     0     160.380     0.011   0.639  -0.630   0.264
 C3   C7 #11     C1 #5      C6        1   1   1   1     0     -79.064     0.794   0.103   0.681   0.332
 C3   C7 #11     C1 #5      C9        1   1   1   4     0     159.221     0.080   0.000   0.000   0.300
 C3   C7 #11     C8 #12     C5        1   1   1   1     5      55.855    -0.249   0.144  -0.547   1.126
 C3   C7 #11     C8 #12     H8        1   1   1   5     0     -61.303    -0.012   0.639  -0.630   0.264
 C3   C7 #11     C8 #12     H9        1   1   1   5     0     173.170     0.002   0.639  -0.630   0.264
 C4   C3 #7      C2 #6      C10       1   1   1   1     0      45.374     0.479   0.103   0.681   0.332
 C4   C3 #7      C2 #6      C11       1   1   1   1     0     166.456     0.079   0.103   0.681   0.332
 C4   C3 #7      C7 #11     C8        1   1   1   1     5     -35.511     0.349   0.144  -0.547   1.126
 C4   C3 #7      C7 #11     H7        1   1   1   5     0    -160.569     0.011   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     H5        1   1   1   5     0    -175.758     0.001   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     H6        1   1   1   5     0     -57.511     0.044   0.639  -0.630   0.264
 C4   C5 #9      C8 #12     C7        1   1   1   1     5     -55.468    -0.243   0.144  -0.547   1.126
 C4   C5 #9      C8 #12     H8        1   1   1   5     0      61.612    -0.016   0.639  -0.630   0.264
 C4   C5 #9      C8 #12     H9        1   1   1   5     0    -172.743     0.002   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      C7        1   1   1   1     5       0.155     1.270   0.144  -0.547   1.126
 C5   C4 #8      C3 #7      H1        1   1   1   5     0    -116.839    -0.064   0.639  -0.630   0.264
 C5   C6 #10     C1 #5      C7        1   1   1   1     5       7.961     1.211   0.144  -0.547   1.126
 C5   C6 #10     C1 #5      C9        1   1   1   4     0     130.266     0.279   0.000   0.000   0.300
 C5   C8 #12     C7 #11     H7        1   1   1   5     0    -179.493     0.000   0.639  -0.630   0.264
 C6   C1 #5      C7 #11     C8        1   1   1   1     5      28.156     0.631   0.144  -0.547   1.126
 C6   C1 #5      C7 #11     H7        1   1   1   5     0     155.151     0.015   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H2        1   1   1   5     0      52.202     0.133   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H3        1   1   1   5     0     171.513     0.003   0.639  -0.630   0.264
 C6   C5 #9      C8 #12     C7        1   1   1   1     5      56.991    -0.266   0.144  -0.547   1.126
 C6   C5 #9      C8 #12     H8        1   1   1   5     0     174.071     0.001   0.639  -0.630   0.264
 C6   C5 #9      C8 #12     H9        1   1   1   5     0     -60.283     0.003   0.639  -0.630   0.264
 C7   C1 #5      C6 #10     H5        1   1   1   5     0    -108.593    -0.107   0.639  -0.630   0.264
 C7   C1 #5      C6 #10     H6        1   1   1   5     0     129.161    -0.012   0.639  -0.630   0.264
 C7   C3 #7      C2 #6      C10       1   1   1   1     0     159.033     0.181   0.103   0.681   0.332
 C7   C3 #7      C2 #6      C11       1   1   1   1     0     -79.885     0.803   0.103   0.681   0.332
 C7   C3 #7      C4 #8      H2        1   1   1   5     0    -121.556    -0.042   0.639  -0.630   0.264
 C7   C3 #7      C4 #8      H3        1   1   1   5     0     117.243    -0.062   0.639  -0.630   0.264
 C7   C8 #12     C5 #9      H4        1   1   1   5     0    -179.643     0.000   0.639  -0.630   0.264
 C8   C5 #9      C4 #8      H2        1   1   1   5     0     159.213     0.012   0.639  -0.630   0.264
 C8   C5 #9      C4 #8      H3        1   1   1   5     0     -81.477    -0.174   0.639  -0.630   0.264
 C8   C5 #9      C6 #10     H5        1   1   1   5     0      76.735    -0.157   0.639  -0.630   0.264
 C8   C5 #9      C6 #10     H6        1   1   1   5     0    -165.017     0.007   0.639  -0.630   0.264
 C8   C7 #11     C1 #5      C9        1   1   1   4     0     -93.558     0.178   0.000   0.000   0.300
 C8   C7 #11     C3 #7      H1        1   1   1   5     0      79.631    -0.169   0.639  -0.630   0.264
 C9   C1 #5      C6 #10     H5        4   1   1   5     0      13.711     0.263   0.000   0.000   0.300
 C9   C1 #5      C6 #10     H6        4   1   1   5     0    -108.535     0.274   0.000   0.000   0.300
 C9   C1 #5      C7 #11     H7        4   1   1   5     0      33.437     0.123   0.000   0.000   0.300
 C10  C2 #6      C3 #7      H1        1   1   1   5     0     -79.993    -0.170   0.639  -0.630   0.264
 C10  C2 #6      C11 #15    H13       1   1   1   5     0      61.834    -0.019   0.639  -0.630   0.264
 C10  C2 #6      C11 #15    H14       1   1   1   5     0    -177.770     0.000   0.639  -0.630   0.264
 C10  C2 #6      C11 #15    H15       1   1   1   5     0     -57.756     0.040   0.639  -0.630   0.264
 C11  C2 #6      C3 #7      H1        1   1   1   5     0      41.090     0.348   0.639  -0.630   0.264
 C11  C2 #6      C10 #14    H10       1   1   1   5     0      55.731     0.072   0.639  -0.630   0.264
 C11  C2 #6      C10 #14    H11       1   1   1   5     0     -63.940    -0.046   0.639  -0.630   0.264
 C11  C2 #6      C10 #14    H12       1   1   1   5     0     174.917     0.001   0.639  -0.630   0.264
 H1   C3 #7      C4 #8      H2        5   1   1   5     0     121.450    -0.627   0.284  -1.386   0.314
 H1   C3 #7      C4 #8      H3        5   1   1   5     0       0.249     0.598   0.284  -1.386   0.314
 H1   C3 #7      C7 #11     H7        5   1   1   5     0     -45.427    -0.418   0.284  -1.386   0.314
 H2   C4 #8      C5 #9      H4        5   1   1   5     0     -75.601    -1.073   0.284  -1.386   0.314
 H3   C4 #8      C5 #9      H4        5   1   1   5     0      43.709    -0.363   0.284  -1.386   0.314
 H4   C5 #9      C6 #10     H5        5   1   1   5     0     -47.822    -0.493   0.284  -1.386   0.314
 H4   C5 #9      C6 #10     H6        5   1   1   5     0      70.425    -1.018   0.284  -1.386   0.314
 H4   C5 #9      C8 #12     H8        5   1   1   5     0     -62.563    -0.883   0.284  -1.386   0.314
 H4   C5 #9      C8 #12     H9        5   1   1   5     0      63.082    -0.894   0.284  -1.386   0.314
 H7   C7 #11     C8 #12     H8        5   1   1   5     0      63.349    -0.899   0.284  -1.386   0.314
 H7   C7 #11     C8 #12     H9        5   1   1   5     0     -62.178    -0.875   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.1250


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.931    18.992    55.409   -36.417   -18.149     0.088

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      S1 #1       3.647   -0.091    0.372   -0.462  -40.893  3.945  0.138 
 N1 #4      O2 #3       3.486   -0.048    0.191   -0.239   34.002  3.767  0.072 
 C3 #7      O1 #2       3.482   -0.039    0.203   -0.242    0.000  3.795  0.069 
 C3 #7      O2 #3       3.687   -0.067    0.099   -0.167    0.000  3.795  0.069 
 C4 #8      S1 #1       3.347    0.262    1.077   -0.815    0.000  3.968  0.135 
 C4 #8      O1 #2       3.601   -0.061    0.134   -0.194    0.000  3.795  0.069 
 C4 #8      C1 #5       2.869    1.517    2.567   -1.050    0.000  3.938  0.068 
 C5 #9      S1 #1       3.618   -0.064    0.427   -0.491    0.000  3.968  0.135 
 C5 #9      O1 #2       3.908   -0.067    0.047   -0.114    0.000  3.795  0.069 
 C5 #9      C2 #6       3.585   -0.031    0.219   -0.250    0.000  3.938  0.068 
 C6 #10     O1 #2       2.942    0.676    1.395   -0.719    0.000  3.795  0.069 
 C6 #10     O2 #3       3.978   -0.064    0.038   -0.101    0.000  3.795  0.069 
 C6 #10     N1 #4       3.493   -0.006    0.288   -0.293    0.000  3.914  0.070 
 C6 #10     C2 #6       3.550   -0.019    0.247   -0.267    0.000  3.938  0.068 
 C6 #10     C3 #7       2.960    1.026    1.887   -0.861    0.000  3.938  0.068 
 C7 #11     O1 #2       3.741   -0.069    0.083   -0.151    0.000  3.795  0.069 
 C7 #11     O2 #3       3.437   -0.025    0.238   -0.264    0.000  3.795  0.069 
 C7 #11     N1 #4       3.517   -0.015    0.265   -0.281    0.000  3.914  0.070 
 C8 #12     S1 #1       3.911   -0.134    0.162   -0.296    0.000  3.968  0.135 
 C8 #12     N1 #4       4.102   -0.065    0.038   -0.103    0.000  3.914  0.070 
 C8 #12     C2 #6       3.741   -0.060    0.130   -0.189    0.000  3.938  0.068 
 C9 #13     O1 #2       3.522   -0.011    0.255   -0.266  -16.183  3.930  0.065 
 C9 #13     O2 #3       2.825    1.709    2.808   -1.100  -20.107  3.930  0.065 
 C9 #13     C2 #6       3.880   -0.062    0.116   -0.178    2.380  4.053  0.067 
 C9 #13     C3 #7       3.754   -0.045    0.175   -0.221    0.000  4.053  0.067 
 C9 #13     C4 #8       4.284   -0.060    0.033   -0.093    0.000  4.053  0.067 
 C9 #13     C5 #9       3.556    0.024    0.337   -0.313    0.000  4.053  0.067 
 C9 #13     C8 #12      3.243    0.397    0.965   -0.569    0.000  4.053  0.067 
 C10 #14    O1 #2       2.908    0.800    1.575   -0.774    0.000  3.795  0.069 
 C10 #14    O2 #3       3.667   -0.066    0.107   -0.173    0.000  3.795  0.069 
 C10 #14    C1 #5       3.935   -0.068    0.068   -0.136    0.000  3.938  0.068 
 C10 #14    C4 #8       3.083    0.574    1.237   -0.663    0.000  3.938  0.068 
 C10 #14    C5 #9       4.352   -0.052    0.018   -0.070    0.000  3.938  0.068 
 C10 #14    C6 #10      4.402   -0.049    0.016   -0.065    0.000  3.938  0.068 
 C10 #14    C7 #11      3.863   -0.067    0.087   -0.154    0.000  3.938  0.068 
 C11 #15    O1 #2       3.877   -0.068    0.052   -0.120    0.000  3.795  0.069 
 C11 #15    O2 #3       2.815    1.238    2.192   -0.954    0.000  3.795  0.069 
 C11 #15    C1 #5       3.632   -0.043    0.187   -0.230    0.000  3.938  0.068 
 C11 #15    C4 #8       3.951   -0.068    0.065   -0.133    0.000  3.938  0.068 
 C11 #15    C7 #11      3.144    0.418    1.003   -0.585    0.000  3.938  0.068 
 C11 #15    C8 #12      4.547   -0.042    0.010   -0.053    0.000  3.938  0.068 
 C11 #15    C9 #13      4.454   -0.052    0.020   -0.072    0.000  4.053  0.067 
 H1 #16     S1 #1       3.635   -0.054    0.056   -0.110    0.000  3.643  0.054 
 H1 #16     C1 #5       3.425   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H1 #16     C5 #9       3.132    0.017    0.156   -0.139    0.000  3.599  0.028 
 H1 #16     C8 #12      2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H1 #16     C10 #14     3.010    0.068    0.247   -0.179    0.000  3.599  0.028 
 H1 #16     C11 #15     2.630    0.608    1.035   -0.427    0.000  3.599  0.028 
 H2 #17     S1 #1       3.282   -0.015    0.199   -0.214    0.000  3.643  0.054 
 H2 #17     O1 #2       3.102   -0.021    0.097   -0.118    0.000  3.368  0.034 
 H2 #17     C1 #5       3.229   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H2 #17     C2 #6       2.757    0.328    0.644   -0.316    0.000  3.599  0.028 
 H2 #17     C6 #10      2.695    0.445    0.810   -0.365    0.000  3.599  0.028 
 H2 #17     C7 #11      3.205   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H2 #17     C8 #12      3.347   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H2 #17     C10 #14     2.717    0.400    0.747   -0.347    0.000  3.599  0.028 
 H2 #17     H1 #16      2.948   -0.022    0.024   -0.045    0.000  2.970  0.022 
 H3 #18     C1 #5       3.879   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H3 #18     C2 #6       3.399   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H3 #18     C6 #10      3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H3 #18     C7 #11      3.129    0.018    0.158   -0.140    0.000  3.599  0.028 
 H3 #18     C8 #12      2.799    0.262    0.549   -0.286    0.000  3.599  0.028 
 H3 #18     C10 #14     3.631   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H3 #18     H1 #16      2.259    0.278    0.531   -0.254    0.000  2.970  0.022 
 H4 #19     C1 #5       3.399   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H4 #19     C3 #7       3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H4 #19     C7 #11      3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H4 #19     H2 #17      2.680   -0.007    0.078   -0.084    0.000  2.970  0.022 
 H4 #19     H3 #18      2.472    0.058    0.201   -0.142    0.000  2.970  0.022 
 H5 #20     S1 #1       3.656   -0.054    0.052   -0.106    0.000  3.643  0.054 
 H5 #20     N1 #4       3.249   -0.014    0.094   -0.109    0.000  3.563  0.030 
 H5 #20     C4 #8       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H5 #20     C7 #11      3.086    0.033    0.185   -0.153    0.000  3.599  0.028 
 H5 #20     C8 #12      2.730    0.375    0.711   -0.336    0.000  3.599  0.028 
 H5 #20     C9 #13      2.544    1.274    1.900   -0.626    0.000  3.763  0.025 
 H5 #20     H4 #19      2.477    0.056    0.197   -0.141    0.000  2.970  0.022 
 H6 #21     S1 #1       2.834    0.507    1.059   -0.553    0.000  3.643  0.054 
 H6 #21     O1 #2       2.415    0.931    1.523   -0.592    0.000  3.368  0.034 
 H6 #21     C2 #6       3.696   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H6 #21     C3 #7       3.413   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H6 #21     C4 #8       2.738    0.360    0.690   -0.330    0.000  3.599  0.028 
 H6 #21     C7 #11      3.263   -0.011    0.096   -0.106    0.000  3.599  0.028 
 H6 #21     C8 #12      3.353   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H6 #21     C9 #13      3.198    0.039    0.184   -0.145    0.000  3.763  0.025 
 H6 #21     H2 #17      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H6 #21     H4 #19      2.647   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H7 #22     S1 #1       3.150    0.045    0.325   -0.279    0.000  3.643  0.054 
 H7 #22     O2 #3       3.481   -0.033    0.023   -0.055    0.000  3.368  0.034 
 H7 #22     N1 #4       3.473   -0.029    0.041   -0.070    0.000  3.563  0.030 
 H7 #22     C2 #6       2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H7 #22     C4 #8       3.393   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H7 #22     C5 #9       3.263   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H7 #22     C6 #10      3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H7 #22     C9 #13      2.708    0.651    1.072   -0.421    0.000  3.763  0.025 
 H7 #22     C11 #15     3.000    0.073    0.256   -0.183    0.000  3.599  0.028 
 H7 #22     H1 #16      2.517    0.037    0.163   -0.127    0.000  2.970  0.022 
 H8 #23     C1 #5       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H8 #23     C3 #7       2.666    0.513    0.904   -0.391    0.000  3.599  0.028 
 H8 #23     C4 #8       2.655    0.539    0.940   -0.402    0.000  3.599  0.028 
 H8 #23     C6 #10      3.382   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H8 #23     H1 #16      2.640    0.000    0.093   -0.093    0.000  2.970  0.022 
 H8 #23     H3 #18      2.636    0.001    0.095   -0.094    0.000  2.970  0.022 
 H8 #23     H4 #19      2.635    0.001    0.095   -0.094    0.000  2.970  0.022 
 H8 #23     H7 #22      2.632    0.002    0.097   -0.095    0.000  2.970  0.022 
 H9 #24     N1 #4       3.669   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H9 #24     C1 #5       2.734    0.368    0.701   -0.333    0.000  3.599  0.028 
 H9 #24     C3 #7       3.406   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H9 #24     C4 #8       3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H9 #24     C6 #10      2.631    0.605    1.031   -0.426    0.000  3.599  0.028 
 H9 #24     C9 #13      3.064    0.108    0.299   -0.191    0.000  3.763  0.025 
 H9 #24     H4 #19      2.639    0.000    0.094   -0.093    0.000  2.970  0.022 
 H9 #24     H5 #20      2.537    0.029    0.149   -0.120    0.000  2.970  0.022 
 H9 #24     H7 #22      2.627    0.003    0.099   -0.096    0.000  2.970  0.022 
 H10 #25    S1 #1       3.028    0.152    0.512   -0.361    0.000  3.643  0.054 
 H10 #25    O1 #2       3.041   -0.011    0.123   -0.134    0.000  3.368  0.034 
 H10 #25    O2 #3       3.575   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H10 #25    C3 #7       3.528   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H10 #25    C11 #15     2.692    0.453    0.821   -0.368    0.000  3.599  0.028 
 H11 #26    S1 #1       3.757   -0.052    0.036   -0.089    0.000  3.643  0.054 
 H11 #26    C3 #7       2.833    0.218    0.483   -0.265    0.000  3.599  0.028 
 H11 #26    C4 #8       3.310   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H11 #26    C11 #15     2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H11 #26    H1 #16      2.862   -0.020    0.034   -0.055    0.000  2.970  0.022 
 H11 #26    H2 #17      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12 #27    S1 #1       2.969    0.230    0.639   -0.410    0.000  3.643  0.054 
 H12 #27    O1 #2       2.606    0.348    0.712   -0.364    0.000  3.368  0.034 
 H12 #27    C3 #7       2.904    0.143    0.369   -0.226    0.000  3.599  0.028 
 H12 #27    C4 #8       2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H12 #27    C11 #15     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H12 #27    H2 #17      2.118    0.620    1.004   -0.383    0.000  2.970  0.022 
 H13 #28    S1 #1       3.744   -0.053    0.038   -0.091    0.000  3.643  0.054 
 H13 #28    C3 #7       2.795    0.269    0.558   -0.289    0.000  3.599  0.028 
 H13 #28    C7 #11      3.666   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H13 #28    C10 #14     2.748    0.343    0.666   -0.323    0.000  3.599  0.028 
 H13 #28    H1 #16      2.466    0.062    0.206   -0.145    0.000  2.970  0.022 
 H13 #28    H10 #25     3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13 #28    H11 #26     2.570    0.017    0.128   -0.111    0.000  2.970  0.022 
 H14 #29    S1 #1       2.942    0.273    0.708   -0.434    0.000  3.643  0.054 
 H14 #29    O2 #3       2.712    0.182    0.463   -0.281    0.000  3.368  0.034 
 H14 #29    C1 #5       3.428   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H14 #29    C3 #7       2.771    0.305    0.610   -0.306    0.000  3.599  0.028 
 H14 #29    C7 #11      2.839    0.210    0.472   -0.261    0.000  3.599  0.028 
 H14 #29    C9 #13      3.959   -0.023    0.013   -0.036    0.000  3.763  0.025 
 H14 #29    C10 #14     3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H14 #29    H1 #16      2.865   -0.021    0.034   -0.055    0.000  2.970  0.022 
 H14 #29    H7 #22      2.349    0.155    0.352   -0.197    0.000  2.970  0.022 
 H15 #30    S1 #1       2.998    0.188    0.573   -0.384    0.000  3.643  0.054 
 H15 #30    O2 #3       2.691    0.208    0.504   -0.295    0.000  3.368  0.034 
 H15 #30    C3 #7       3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H15 #30    C10 #14     2.718    0.399    0.745   -0.346    0.000  3.599  0.028 
 H15 #30    H10 #25     2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H15 #30    H11 #26     3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KASBAH

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         1    N1 #8        43
 N2 #9        45    C8 #10        4    N3 #11       42    O1 #12       32
 O2 #13       32    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CR     N1 #8       NC%N
 N2 #9       NO2    C8 #10      CSP    N3 #11      NSP    O1 #12      O2N 
 O2 #13      O2N    H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.143    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.499    N1 #8     -0.548
 N2 #9      1.106    C8 #10     0.683    N3 #11    -0.557    O1 #12    -0.520
 O2 #13    -0.520    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.150    H6 #19     0.000    H7 #20     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    N1 #8      0.000
 N2 #9      0.000    C8 #10     0.000    N3 #11     0.000    O1 #12     0.000
 O2 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -77.62909
 
 Bond Stretching          1.60323
 Angle Bending            1.25975
 Out-of-Plane Bending     0.02105
 Stretch-Bend            -0.06002
 Bond Torsion
     Rotatable Bonds      1.84016
     Ring Bonds           0.01320
     Total Torsion        1.85337
 Nonbonded
     vdW Repulsion       48.02883
     vdW Attraction     -22.30581
     Net vdW             25.72302
 Electrostatic         -108.02950
 
     RMS gradient =  3.15E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.403    1.374    0.029     0.323     5.573
 C1 #1      C6 #6         37   37     0      1.402    1.374    0.028     0.304     5.573
 C1 #1      C7 #7         37    1     0      1.513    1.486    0.027     0.255     4.957
 C2 #2      C3 #3         37   37     0      1.395    1.374    0.021     0.175     5.573
 C2 #2      H1 #14        37    5     0      1.088    1.084    0.004     0.007     5.306
 C3 #3      C4 #4         37   37     0      1.393    1.374    0.019     0.145     5.573
 C3 #3      H2 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #4      C5 #5         37   37     0      1.394    1.374    0.020     0.147     5.573
 C4 #4      H3 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.396    1.374    0.022     0.180     5.573
 C5 #5      H4 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      H5 #18        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      N1 #8          1   43     0      1.481    1.472    0.009     0.021     3.971
 C7 #7      H6 #19         1    5     0      1.098    1.093    0.005     0.009     4.766
 C7 #7      H7 #20         1    5     0      1.098    1.093    0.005     0.008     4.766
 N1 #8      N2 #9         43   45     0      1.392    1.390    0.002     0.001     3.710
 N1 #8      C8 #10        43    4     0      1.337    1.341   -0.004     0.007     6.947
 N2 #9      O1 #12        45   32     0      1.232    1.233   -0.001     0.001     9.420
 N2 #9      O2 #13        45   32     0      1.232    1.233   -0.001     0.000     9.420
 C8 #10     N3 #11         4   42     0      1.159    1.160   -0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     1.6032


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     119.059    119.977     -0.918      0.012      0.669
 C2   C1 #1      C7    37   37    1    0     120.195    120.419     -0.224      0.001      0.803
 C6   C1 #1      C7    37   37    1    0     120.727    120.419      0.308      0.002      0.803
 C1   C2 #2      C3    37   37   37    0     120.409    119.977      0.432      0.003      0.669
 C1   C2 #2      H1    37   37    5    0     120.570    120.571     -0.001      0.000      0.563
 C3   C2 #2      H1    37   37    5    0     119.021    120.571     -1.550      0.030      0.563
 C2   C3 #3      C4    37   37   37    0     120.054    119.977      0.077      0.000      0.669
 C2   C3 #3      H2    37   37    5    0     120.049    120.571     -0.522      0.003      0.563
 C4   C3 #3      H2    37   37    5    0     119.897    120.571     -0.674      0.006      0.563
 C3   C4 #4      C5    37   37   37    0     120.010    119.977      0.033      0.000      0.669
 C3   C4 #4      H3    37   37    5    0     120.004    120.571     -0.567      0.004      0.563
 C5   C4 #4      H3    37   37    5    0     119.985    120.571     -0.586      0.004      0.563
 C4   C5 #5      C6    37   37   37    0     120.117    119.977      0.140      0.000      0.669
 C4   C5 #5      H4    37   37    5    0     119.874    120.571     -0.697      0.006      0.563
 C6   C5 #5      H4    37   37    5    0     120.009    120.571     -0.562      0.004      0.563
 C1   C6 #6      C5    37   37   37    0     120.349    119.977      0.372      0.002      0.669
 C1   C6 #6      H5    37   37    5    0     120.798    120.571      0.227      0.001      0.563
 C5   C6 #6      H5    37   37    5    0     118.852    120.571     -1.719      0.037      0.563
 C1   C7 #7      N1    37    1   43    0     113.411    111.478      1.933      0.087      1.074
 C1   C7 #7      H6    37    1    5    0     109.878    109.491      0.387      0.002      0.627
 C1   C7 #7      H7    37    1    5    0     106.694    109.491     -2.797      0.110      0.627
 N1   C7 #7      H6    43    1    5    0     109.175    109.083      0.092      0.000      0.692
 N1   C7 #7      H7    43    1    5    0     110.938    109.083      1.855      0.052      0.692
 H6   C7 #7      H7     5    1    5    0     106.502    108.836     -2.334      0.063      0.516
 C7   N1 #8      N2     1   43   45    0     118.008    115.034      2.974      0.216      1.140
 C7   N1 #8      C8     1   43    4    0     123.181    123.204     -0.023      0.000      0.927
 N2   N1 #8      C8    45   43    4    0     113.513    112.373      1.140      0.035      1.253
 N1   N2 #9      O1    43   45   32    0     117.093    113.711      3.382      0.378      1.545
 N1   N2 #9      O2    43   45   32    0     115.503    113.711      1.792      0.107      1.545
 O1   N2 #9      O2    32   45   32    0     127.387    128.036     -0.649      0.014      1.467
 N1   C8 #10     N3    43    4   42    0     177.387    180.000     -2.613      0.081      0.541

     TOTAL ANGLE STRAIN ENERGY =     1.2598


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     119.059     -0.918      0.029      0.028     -0.411
 C6   C1 #1      C2    37   37   37    0     119.059     -0.918      0.028      0.027     -0.411
 C2   C1 #1      C7    37   37    1    0     120.195     -0.224      0.029     -0.005      0.311
 C7   C1 #1      C2     1   37   37    0     120.195     -0.224      0.027     -0.007      0.485
 C6   C1 #1      C7    37   37    1    0     120.727      0.308      0.028      0.007      0.311
 C7   C1 #1      C6     1   37   37    0     120.727      0.308      0.027      0.010      0.485
 C1   C2 #2      C3    37   37   37    0     120.409      0.432      0.029     -0.013     -0.411
 C3   C2 #2      C1    37   37   37    0     120.409      0.432      0.021     -0.010     -0.411
 C1   C2 #2      H1    37   37    5    0     120.570     -0.001      0.029      0.000      0.250
 H1   C2 #2      C1     5   37   37    0     120.570     -0.001      0.004      0.000      0.279
 C3   C2 #2      H1    37   37    5    0     119.021     -1.550      0.021     -0.021      0.250
 H1   C2 #2      C3     5   37   37    0     119.021     -1.550      0.004     -0.005      0.279
 C2   C3 #3      C4    37   37   37    0     120.054      0.077      0.021     -0.002     -0.411
 C4   C3 #3      C2    37   37   37    0     120.054      0.077      0.019     -0.002     -0.411
 C2   C3 #3      H2    37   37    5    0     120.049     -0.522      0.021     -0.007      0.250
 H2   C3 #3      C2     5   37   37    0     120.049     -0.522      0.003     -0.001      0.279
 C4   C3 #3      H2    37   37    5    0     119.897     -0.674      0.019     -0.008      0.250
 H2   C3 #3      C4     5   37   37    0     119.897     -0.674      0.003     -0.002      0.279
 C3   C4 #4      C5    37   37   37    0     120.010      0.033      0.019     -0.001     -0.411
 C5   C4 #4      C3    37   37   37    0     120.010      0.033      0.020     -0.001     -0.411
 C3   C4 #4      H3    37   37    5    0     120.004     -0.567      0.019     -0.007      0.250
 H3   C4 #4      C3     5   37   37    0     120.004     -0.567      0.003     -0.001      0.279
 C5   C4 #4      H3    37   37    5    0     119.985     -0.586      0.020     -0.007      0.250
 H3   C4 #4      C5     5   37   37    0     119.985     -0.586      0.003     -0.001      0.279
 C4   C5 #5      C6    37   37   37    0     120.117      0.140      0.020     -0.003     -0.411
 C6   C5 #5      C4    37   37   37    0     120.117      0.140      0.022     -0.003     -0.411
 C4   C5 #5      H4    37   37    5    0     119.874     -0.697      0.020     -0.009      0.250
 H4   C5 #5      C4     5   37   37    0     119.874     -0.697      0.003     -0.002      0.279
 C6   C5 #5      H4    37   37    5    0     120.009     -0.562      0.022     -0.008      0.250
 H4   C5 #5      C6     5   37   37    0     120.009     -0.562      0.003     -0.001      0.279
 C1   C6 #6      C5    37   37   37    0     120.349      0.372      0.028     -0.011     -0.411
 C5   C6 #6      C1    37   37   37    0     120.349      0.372      0.022     -0.008     -0.411
 C1   C6 #6      H5    37   37    5    0     120.798      0.227      0.028      0.004      0.250
 H5   C6 #6      C1     5   37   37    0     120.798      0.227      0.004      0.001      0.279
 C5   C6 #6      H5    37   37    5    0     118.852     -1.719      0.022     -0.023      0.250
 H5   C6 #6      C5     5   37   37    0     118.852     -1.719      0.004     -0.005      0.279
 C1   C7 #7      N1    37    1   43    0     113.411      1.933      0.027      0.040      0.300
 N1   C7 #7      C1    43    1   37    0     113.411      1.933      0.009      0.013      0.300
 C1   C7 #7      H6    37    1    5    0     109.878      0.387      0.027      0.008      0.287
 H6   C7 #7      C1     5    1   37    0     109.878      0.387      0.005      0.000      0.074
 C1   C7 #7      H7    37    1    5    0     106.694     -2.797      0.027     -0.055      0.287
 H7   C7 #7      C1     5    1   37    0     106.694     -2.797      0.005     -0.003      0.074
 N1   C7 #7      H6    43    1    5    0     109.175      0.092      0.009      0.001      0.300
 H6   C7 #7      N1     5    1   43    0     109.175      0.092      0.005      0.000      0.100
 N1   C7 #7      H7    43    1    5    0     110.938      1.855      0.009      0.012      0.300
 H7   C7 #7      N1     5    1   43    0     110.938      1.855      0.005      0.002      0.100
 H6   C7 #7      H7     5    1    5    0     106.502     -2.334      0.005     -0.003      0.115
 H7   C7 #7      H6     5    1    5    0     106.502     -2.334      0.005     -0.003      0.115
 C7   N1 #8      N2     1   43   45    0     118.008      2.974      0.009      0.020      0.300
 N2   N1 #8      C7    45   43    1    0     118.008      2.974      0.002      0.004      0.300
 C7   N1 #8      C8     1   43    4    0     123.181     -0.023      0.009      0.000      0.300
 C8   N1 #8      C7     4   43    1    0     123.181     -0.023     -0.004      0.000      0.300
 N2   N1 #8      C8    45   43    4    0     113.513      1.140      0.002      0.001      0.300
 C8   N1 #8      N2     4   43   45    0     113.513      1.140     -0.004     -0.003      0.300
 N1   N2 #9      O1    43   45   32    0     117.093      3.382      0.002      0.004      0.300
 O1   N2 #9      N1    32   45   43    0     117.093      3.382     -0.001     -0.003      0.300
 N1   N2 #9      O2    43   45   32    0     115.503      1.792      0.002      0.002      0.300
 O2   N2 #9      N1    32   45   43    0     115.503      1.792     -0.001     -0.001      0.300
 O1   N2 #9      O2    32   45   32    0     127.387     -0.649     -0.001      0.001      0.300
 O2   N2 #9      O1    32   45   32    0     127.387     -0.649     -0.001      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0600


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37  1        -1.322       0.002      0.040
 C2   C1   C7   C6 #6         37 37  1 37         1.337       0.002      0.040
 C6   C1   C7   C2 #2         37 37  1 37        -1.345       0.002      0.040
 C1   C2   C3   H1 #14        37 37 37  5         0.132       0.000      0.015
 C1   C2   H1   C3 #3         37 37  5 37        -0.132       0.000      0.015
 C3   C2   H1   C1 #1         37 37  5 37         0.130       0.000      0.015
 C2   C3   C4   H2 #15        37 37 37  5         0.245       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37        -0.245       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37         0.244       0.000      0.015
 C3   C4   C5   H3 #16        37 37 37  5         0.304       0.000      0.015
 C3   C4   H3   C5 #5         37 37  5 37        -0.304       0.000      0.015
 C5   C4   H3   C3 #3         37 37  5 37         0.304       0.000      0.015
 C4   C5   C6   H4 #17        37 37 37  5         0.314       0.000      0.015
 C4   C5   H4   C6 #6         37 37  5 37        -0.313       0.000      0.015
 C6   C5   H4   C4 #4         37 37  5 37         0.314       0.000      0.015
 C1   C6   C5   H5 #18        37 37 37  5        -0.341       0.000      0.015
 C1   C6   H5   C5 #5         37 37  5 37         0.342       0.000      0.015
 C5   C6   H5   C1 #1         37 37  5 37        -0.336       0.000      0.015
 C7   N1   N2   C8 #10         1 43 45  4       -22.663       0.000      0.000
 C7   N1   C8   N2 #9          1 43  4 45        23.982       0.000      0.000
 N2   N1   C8   C7 #7         45 43  4  1       -21.776       0.000      0.000
 N1   N2   O1   O2 #13        43 45 32 32        -1.227       0.005      0.150
 N1   N2   O2   O1 #12        43 45 32 32         1.211       0.005      0.150
 O1   N2   O2   N1 #8         32 45 32 43        -1.375       0.006      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0211


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -0.259     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H2       37  37  37   5     0    -179.976     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.187     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H4       37  37  37   5     0     179.824     0.000   0.000   7.000   0.000
 C1   C7 #7      N1 #8      N2       37   1  43  45     0     161.363     0.033   0.000   0.000   0.150
 C1   C7 #7      N1 #8      C8       37   1  43   4     0     -46.049     0.019   0.000   0.000   0.150
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -0.533     0.001   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H5       37  37  37   5     0     179.070     0.002   0.000   7.000   0.000
 C2   C1 #1      C7 #7      N1       37  37   1  43     0     -76.061     0.033   0.000   0.000   0.200
 C2   C1 #1      C7 #7      H6       37  37   1   5     0     161.451     0.043   0.000  -0.420   0.391
 C2   C1 #1      C7 #7      H7       37  37   1   5     0      46.378    -0.172   0.000  -0.420   0.391
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.095     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H3       37  37  37   5     0    -179.744     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.569     0.001   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37   1     0     179.039     0.002   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.131     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H4       37  37  37   5     0    -179.507     0.001   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     179.590     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H5       37  37  37   5     0    -179.424     0.001   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H2       37  37  37   5     0     179.623     0.000   0.000   7.000   0.000
 C5   C6 #6      C1 #1      C7       37  37  37   1     0    -178.995     0.002   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       37  37  37   5     0    -179.277     0.001   0.000   7.000   0.000
 C6   C1 #1      C7 #7      N1       37  37   1  43     0     102.384     0.160   0.000   0.000   0.200
 C6   C1 #1      C7 #7      H6       37  37   1   5     0     -20.105     0.243   0.000  -0.420   0.391
 C6   C1 #1      C7 #7      H7       37  37   1   5     0    -135.178     0.124   0.000  -0.420   0.391
 C6   C5 #5      C4 #4      H3       37  37  37   5     0     179.780     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      H1        1  37  37   5     0      -0.807     0.001   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H5        1  37  37   5     0       0.609     0.001   0.000   7.000   0.000
 C7   N1 #8      N2 #9      O1        1  43  45  32     0    -179.518     0.000   0.000   3.600   0.000
 C7   N1 #8      N2 #9      O2        1  43  45  32     0      -0.877     0.001   0.000   3.600   0.000
 N2   N1 #8      C7 #7      H6       45  43   1   5     0     -75.760     0.024   0.000   0.000   0.150
 N2   N1 #8      C7 #7      H7       45  43   1   5     0      41.308     0.033   0.000   0.000   0.150
 C8   N1 #8      C7 #7      H6        4  43   1   5     0      76.829     0.027   0.000   0.000   0.150
 C8   N1 #8      C7 #7      H7        4  43   1   5     0    -166.103     0.019   0.000   0.000   0.150
 C8   N1 #8      N2 #9      O1        4  43  45  32     0      25.329     0.659   0.000   3.600   0.000
 C8   N1 #8      N2 #9      O2        4  43  45  32     0    -156.031     0.594   0.000   3.600   0.000
 H1   C2 #2      C3 #3      H2        5  37  37   5     0      -0.128     0.000   0.000   7.000   0.000
 H2   C3 #3      C4 #4      H3        5  37  37   5     0      -0.026     0.000   0.000   7.000   0.000
 H3   C4 #4      C5 #5      H4        5  37  37   5     0       0.142     0.000   0.000   7.000   0.000
 H4   C5 #5      C6 #6      H5        5  37  37   5     0       0.213     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.8534


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -80.466    25.723    48.029   -22.306  -108.029     1.840

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.803    3.843    5.658   -1.816    1.879  4.193  0.068 
 C5 #5      C2 #2       2.789    4.038    5.914   -1.876    1.974  4.193  0.068 
 C6 #6      C3 #3       2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C7 #7      C3 #3       3.814   -0.052    0.153   -0.205   -4.826  4.075  0.067 
 C7 #7      C4 #4       4.317   -0.060    0.032   -0.091   -5.694  4.075  0.067 
 C7 #7      C5 #5       3.818   -0.052    0.151   -0.204   -4.822  4.075  0.067 
 N1 #8      C2 #2       3.226    0.444    1.044   -0.599    6.246  4.055  0.068 
 N1 #8      C3 #3       4.488   -0.052    0.018   -0.070    6.012  4.055  0.068 
 N1 #8      C5 #5       4.656   -0.044    0.011   -0.055    5.798  4.055  0.068 
 N1 #8      C6 #6       3.456    0.097    0.481   -0.384    5.836  4.055  0.068 
 N2 #9      C1 #1       3.762   -0.036    0.213   -0.248  -10.368  4.115  0.069 
 N2 #9      C2 #2       4.378   -0.061    0.031   -0.092  -12.441  4.115  0.069 
 N2 #9      C6 #6       4.768   -0.043    0.010   -0.053  -11.434  4.115  0.069 
 C8 #10     C1 #1       2.990    1.849    3.018   -1.169   -8.030  4.174  0.068 
 C8 #10     C2 #2       3.716   -0.002    0.287   -0.289   -9.034  4.174  0.068 
 C8 #10     C3 #3       4.726   -0.047    0.013   -0.060   -7.125  4.174  0.068 
 C8 #10     C5 #5       4.598   -0.053    0.019   -0.072   -7.320  4.174  0.068 
 C8 #10     C6 #6       3.554    0.100    0.486   -0.386   -9.442  4.174  0.068 
 N3 #11     C1 #1       3.735   -0.042    0.191   -0.232    7.014  4.055  0.068 
 N3 #11     C2 #2       4.416   -0.055    0.022   -0.078    6.213  4.055  0.068 
 N3 #11     C6 #6       3.973   -0.067    0.088   -0.155    6.898  4.055  0.068 
 N3 #11     C7 #7       3.513   -0.014    0.269   -0.283  -19.442  3.914  0.070 
 N3 #11     N2 #9       3.322    0.163    0.614   -0.451  -45.509  3.962  0.072 
 O1 #12     C7 #7       3.576   -0.057    0.146   -0.203  -17.828  3.795  0.069 
 O1 #12     C8 #10      2.541    5.061    7.217   -2.155  -34.145  3.930  0.065 
 O1 #12     N3 #11      3.286    0.038    0.389   -0.351   28.833  3.767  0.072 
 O2 #13     C1 #1       4.086   -0.062    0.042   -0.104    5.992  3.955  0.064 
 O2 #13     C7 #7       2.625    2.772    4.262   -1.490  -24.169  3.795  0.069 
 O2 #13     C8 #10      3.356    0.087    0.451   -0.363  -25.972  3.930  0.065 
 H1 #14     C4 #4       3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H1 #14     C5 #5       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H1 #14     C6 #6       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H1 #14     C7 #7       2.743    0.351    0.678   -0.326    6.677  3.599  0.028 
 H1 #14     N1 #8       3.213   -0.009    0.108   -0.117   -8.361  3.563  0.030 
 H1 #14     C8 #10      3.904   -0.024    0.016   -0.039    8.604  3.763  0.025 
 H2 #15     C1 #1       3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H2 #15     C5 #5       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H2 #15     C6 #6       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H2 #15     H1 #14      2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H3 #16     C1 #1       3.891   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H3 #16     C2 #2       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #16     C6 #6       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #16     H2 #15      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H4 #17     C1 #1       3.412   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H4 #17     C2 #2       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #17     C3 #3       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #17     H3 #16      2.478    0.055    0.195   -0.140    2.216  2.970  0.022 
 H5 #18     C2 #2       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H5 #18     C3 #3       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #18     C4 #4       3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #18     C7 #7       2.757    0.327    0.643   -0.316    6.643  3.599  0.028 
 H5 #18     N1 #8       3.619   -0.029    0.024   -0.054   -7.436  3.563  0.030 
 H5 #18     C8 #10      3.624   -0.024    0.040   -0.064    9.261  3.763  0.025 
 H5 #18     H4 #17      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 H6 #19     C2 #2       3.411   -0.006    0.092   -0.098    0.000  3.793  0.025 
 H6 #19     C5 #5       4.023   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H6 #19     C6 #6       2.638    0.932    1.444   -0.512    0.000  3.793  0.025 
 H6 #19     N2 #9       2.861    0.248    0.526   -0.278    0.000  3.667  0.028 
 H6 #19     C8 #10      2.902    0.266    0.536   -0.270    0.000  3.763  0.025 
 H6 #19     N3 #11      3.813   -0.026    0.012   -0.038    0.000  3.563  0.030 
 H6 #19     O2 #13      2.830    0.074    0.288   -0.214    0.000  3.368  0.034 
 H6 #19     H5 #18      2.426    0.087    0.248   -0.161    0.000  2.970  0.022 
 H7 #20     C2 #2       2.691    0.750    1.201   -0.451    0.000  3.793  0.025 
 H7 #20     C3 #3       4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H7 #20     C6 #6       3.292    0.017    0.141   -0.124    0.000  3.793  0.025 
 H7 #20     N2 #9       2.656    0.668    1.115   -0.447    0.000  3.667  0.028 
 H7 #20     C8 #10      3.364   -0.003    0.101   -0.104    0.000  3.763  0.025 
 H7 #20     O2 #13      2.399    1.006    1.624   -0.618    0.000  3.368  0.034 
 H7 #20     H1 #14      2.576    0.016    0.125   -0.109    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KASBOV

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         4    C8 #8         4
 C9 #9         3    C10 #10       1    C11 #11       1    O1 #12        6
 O2 #13        7    O3 #14        6    O4 #15        6    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19       24    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CSP    C8 #8       CSP 
 C9 #9       COO    C10 #10     CR     C11 #11     CR     O1 #12      OC=O
 O2 #13      O=CO   O3 #14      OC=C   O4 #15      OC=C   H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HOCO   H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.073    C2 #2     -0.150    C3 #3      0.083    C4 #4      0.083
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.073    C8 #8     -0.105
 C9 #9      0.825    C10 #10    0.280    C11 #11    0.280    O1 #12    -0.650
 O2 #13    -0.570    O3 #14    -0.363    O4 #15    -0.363    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.500    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    O1 #12     0.000
 O2 #13     0.000    O3 #14     0.000    O4 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.17020
 
 Bond Stretching          1.68034
 Angle Bending           14.08665
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.20678
 Bond Torsion
     Rotatable Bonds      1.60548
     Ring Bonds           0.00000
     Total Torsion        1.60548
 Nonbonded
     vdW Repulsion       47.99149
     vdW Attraction     -22.58555
     Net vdW             25.40594
 Electrostatic          -35.81498
 
     RMS gradient =  3.65E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.397    1.374    0.023     0.211     5.573
 C1 #1      C6 #6         37   37     0      1.394    1.374    0.020     0.149     5.573
 C1 #1      C7 #7         37    4     1      1.430    1.424    0.006     0.016     5.445
 C2 #2      C3 #3         37   37     0      1.400    1.374    0.026     0.262     5.573
 C2 #2      H1 #16        37    5     0      1.085    1.084    0.001     0.000     5.306
 C3 #3      C4 #4         37   37     0      1.411    1.374    0.037     0.509     5.573
 C3 #3      O3 #14        37    6     0      1.374    1.376   -0.002     0.002     5.614
 C4 #4      C5 #5         37   37     0      1.399    1.374    0.025     0.243     5.573
 C4 #4      O4 #15        37    6     0      1.373    1.376   -0.003     0.004     5.614
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.206     5.573
 C5 #5      H2 #17        37    5     0      1.085    1.084    0.001     0.000     5.306
 C6 #6      H3 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #7      C8 #8          4    4     0      1.202    1.200    0.002     0.002    15.206
 C8 #8      C9 #9          4    3     1      1.434    1.438   -0.004     0.007     5.135
 C9 #9      O1 #12         3    6     0      1.345    1.355   -0.010     0.041     5.801
 C9 #9      O2 #13         3    7     0      1.219    1.222   -0.003     0.010    12.950
 C10 #10    O3 #14         1    6     0      1.420    1.418    0.002     0.002     5.047
 C10 #10    H5 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H7 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #11    O4 #15         1    6     0      1.420    1.418    0.002     0.002     5.047
 C11 #11    H8 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H10 #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 O1 #12     H4 #19         6   24     0      0.979    0.981   -0.002     0.003     7.403

      TOTAL BOND STRAIN ENERGY =     1.6803


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.064    119.977      0.087      0.000      0.669
 C2   C1 #1      C7    37   37    4    1     120.012    119.614      0.398      0.003      0.906
 C6   C1 #1      C7    37   37    4    1     119.923    119.614      0.309      0.002      0.906
 C1   C2 #2      C3    37   37   37    0     120.267    119.977      0.290      0.001      0.669
 C1   C2 #2      H1    37   37    5    0     118.380    120.571     -2.191      0.060      0.563
 C3   C2 #2      H1    37   37    5    0     121.353    120.571      0.782      0.008      0.563
 C2   C3 #3      C4    37   37   37    0     119.660    119.977     -0.317      0.001      0.669
 C2   C3 #3      O3    37   37    6    0     124.363    116.495      7.868      1.242      0.968
 C4   C3 #3      O3    37   37    6    0     115.977    116.495     -0.518      0.006      0.968
 C3   C4 #4      C5    37   37   37    0     119.574    119.977     -0.403      0.002      0.669
 C3   C4 #4      O4    37   37    6    0     116.048    116.495     -0.447      0.004      0.968
 C5   C4 #4      O4    37   37    6    0     124.378    116.495      7.883      1.246      0.968
 C4   C5 #5      C6    37   37   37    0     120.337    119.977      0.360      0.002      0.669
 C4   C5 #5      H2    37   37    5    0     121.864    120.571      1.293      0.020      0.563
 C6   C5 #5      H2    37   37    5    0     117.800    120.571     -2.771      0.097      0.563
 C1   C6 #6      C5    37   37   37    0     120.099    119.977      0.122      0.000      0.669
 C1   C6 #6      H3    37   37    5    0     120.454    120.571     -0.117      0.000      0.563
 C5   C6 #6      H3    37   37    5    0     119.447    120.571     -1.124      0.016      0.563
 C1   C7 #7      C8    37    4    4    1     179.985    180.000     -0.015      0.000      0.430
 C7   C8 #8      C9     4    4    3    1     179.919    180.000     -0.081      0.000      0.427
 C8   C9 #9      O1     4    3    6    1     114.068    111.750      2.318      0.147      1.269
 C8   C9 #9      O2     4    3    7    1     123.530    120.852      2.678      0.174      1.126
 O1   C9 #9      O2     6    3    7    0     122.402    124.425     -2.023      0.105      1.155
 O3   C10 #10    H5     6    1    5    0     111.158    108.577      2.581      0.112      0.781
 O3   C10 #10    H6     6    1    5    0     111.158    108.577      2.581      0.112      0.781
 O3   C10 #10    H7     6    1    5    0     107.794    108.577     -0.783      0.011      0.781
 H5   C10 #10    H6     5    1    5    0     111.258    108.836      2.422      0.065      0.516
 H5   C10 #10    H7     5    1    5    0     107.640    108.836     -1.196      0.016      0.516
 H6   C10 #10    H7     5    1    5    0     107.640    108.836     -1.196      0.016      0.516
 O4   C11 #11    H8     6    1    5    0     111.161    108.577      2.584      0.112      0.781
 O4   C11 #11    H9     6    1    5    0     111.161    108.577      2.584      0.112      0.781
 O4   C11 #11    H10    6    1    5    0     107.797    108.577     -0.780      0.010      0.781
 H8   C11 #11    H9     5    1    5    0     111.247    108.836      2.411      0.065      0.516
 H8   C11 #11    H10    5    1    5    0     107.640    108.836     -1.196      0.016      0.516
 H9   C11 #11    H10    5    1    5    0     107.640    108.836     -1.196      0.016      0.516
 C9   O1 #12     H4     3    6   24    0     103.510    111.948     -8.438      0.964      0.583
 C3   O3 #14     C10   37    6    1    0     117.721    102.846     14.875      4.673      1.075
 C4   O4 #15     C11   37    6    1    0     117.680    102.846     14.834      4.649      1.075

     TOTAL ANGLE STRAIN ENERGY =    14.0866


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.064      0.087      0.023     -0.002     -0.411
 C6   C1 #1      C2    37   37   37    0     120.064      0.087      0.020     -0.002     -0.411
 C2   C1 #1      C7    37   37    4    1     120.012      0.398      0.023      0.007      0.300
 C7   C1 #1      C2     4   37   37    1     120.012      0.398      0.006      0.002      0.300
 C6   C1 #1      C7    37   37    4    1     119.923      0.309      0.020      0.005      0.300
 C7   C1 #1      C6     4   37   37    1     119.923      0.309      0.006      0.001      0.300
 C1   C2 #2      C3    37   37   37    0     120.267      0.290      0.023     -0.007     -0.411
 C3   C2 #2      C1    37   37   37    0     120.267      0.290      0.026     -0.008     -0.411
 C1   C2 #2      H1    37   37    5    0     118.380     -2.191      0.023     -0.032      0.250
 H1   C2 #2      C1     5   37   37    0     118.380     -2.191      0.001     -0.001      0.279
 C3   C2 #2      H1    37   37    5    0     121.353      0.782      0.026      0.013      0.250
 H1   C2 #2      C3     5   37   37    0     121.353      0.782      0.001      0.001      0.279
 C2   C3 #3      C4    37   37   37    0     119.660     -0.317      0.026      0.009     -0.411
 C4   C3 #3      C2    37   37   37    0     119.660     -0.317      0.037      0.012     -0.411
 C2   C3 #3      O3    37   37    6    0     124.363      7.868      0.026      0.176      0.339
 O3   C3 #3      C2     6   37   37    0     124.363      7.868     -0.002     -0.038      0.830
 C4   C3 #3      O3    37   37    6    0     115.977     -0.518      0.037     -0.016      0.339
 O3   C3 #3      C4     6   37   37    0     115.977     -0.518     -0.002      0.002      0.830
 C3   C4 #4      C5    37   37   37    0     119.574     -0.403      0.037      0.015     -0.411
 C5   C4 #4      C3    37   37   37    0     119.574     -0.403      0.025      0.011     -0.411
 C3   C4 #4      O4    37   37    6    0     116.048     -0.447      0.037     -0.014      0.339
 O4   C4 #4      C3     6   37   37    0     116.048     -0.447     -0.003      0.003      0.830
 C5   C4 #4      O4    37   37    6    0     124.378      7.883      0.025      0.169      0.339
 O4   C4 #4      C5     6   37   37    0     124.378      7.883     -0.003     -0.049      0.830
 C4   C5 #5      C6    37   37   37    0     120.337      0.360      0.025     -0.009     -0.411
 C6   C5 #5      C4    37   37   37    0     120.337      0.360      0.023     -0.009     -0.411
 C4   C5 #5      H2    37   37    5    0     121.864      1.293      0.025      0.020      0.250
 H2   C5 #5      C4     5   37   37    0     121.864      1.293      0.001      0.001      0.279
 C6   C5 #5      H2    37   37    5    0     117.800     -2.771      0.023     -0.040      0.250
 H2   C5 #5      C6     5   37   37    0     117.800     -2.771      0.001     -0.001      0.279
 C1   C6 #6      C5    37   37   37    0     120.099      0.122      0.020     -0.002     -0.411
 C5   C6 #6      C1    37   37   37    0     120.099      0.122      0.023     -0.003     -0.411
 C1   C6 #6      H3    37   37    5    0     120.454     -0.117      0.020     -0.001      0.250
 H3   C6 #6      C1     5   37   37    0     120.454     -0.117      0.004      0.000      0.279
 C5   C6 #6      H3    37   37    5    0     119.447     -1.124      0.023     -0.016      0.250
 H3   C6 #6      C5     5   37   37    0     119.447     -1.124      0.004     -0.003      0.279
 C8   C9 #9      O1     4    3    6    1     114.068      2.318     -0.004     -0.008      0.300
 O1   C9 #9      C8     6    3    4    1     114.068      2.318     -0.010     -0.017      0.300
 C8   C9 #9      O2     4    3    7    1     123.530      2.678     -0.004     -0.009      0.300
 O2   C9 #9      C8     7    3    4    1     123.530      2.678     -0.003     -0.007      0.300
 O1   C9 #9      O2     6    3    7    0     122.402     -2.023     -0.010      0.025      0.494
 O2   C9 #9      O1     7    3    6    0     122.402     -2.023     -0.003      0.010      0.578
 O3   C10 #10    H5     6    1    5    0     111.158      2.581      0.002      0.006      0.436
 H5   C10 #10    O3     5    1    6    0     111.158      2.581      0.002      0.000      0.013
 O3   C10 #10    H6     6    1    5    0     111.158      2.581      0.002      0.006      0.436
 H6   C10 #10    O3     5    1    6    0     111.158      2.581      0.002      0.000      0.013
 O3   C10 #10    H7     6    1    5    0     107.794     -0.783      0.002     -0.002      0.436
 H7   C10 #10    O3     5    1    6    0     107.794     -0.783      0.001      0.000      0.013
 H5   C10 #10    H6     5    1    5    0     111.258      2.422      0.002      0.001      0.115
 H6   C10 #10    H5     5    1    5    0     111.258      2.422      0.002      0.001      0.115
 H5   C10 #10    H7     5    1    5    0     107.640     -1.196      0.002     -0.001      0.115
 H7   C10 #10    H5     5    1    5    0     107.640     -1.196      0.001      0.000      0.115
 H6   C10 #10    H7     5    1    5    0     107.640     -1.196      0.002     -0.001      0.115
 H7   C10 #10    H6     5    1    5    0     107.640     -1.196      0.001      0.000      0.115
 O4   C11 #11    H8     6    1    5    0     111.161      2.584      0.002      0.006      0.436
 H8   C11 #11    O4     5    1    6    0     111.161      2.584      0.002      0.000      0.013
 O4   C11 #11    H9     6    1    5    0     111.161      2.584      0.002      0.006      0.436
 H9   C11 #11    O4     5    1    6    0     111.161      2.584      0.002      0.000      0.013
 O4   C11 #11    H10    6    1    5    0     107.797     -0.780      0.002     -0.002      0.436
 H10  C11 #11    O4     5    1    6    0     107.797     -0.780      0.001      0.000      0.013
 H8   C11 #11    H9     5    1    5    0     111.247      2.411      0.002      0.001      0.115
 H9   C11 #11    H8     5    1    5    0     111.247      2.411      0.002      0.001      0.115
 H8   C11 #11    H10    5    1    5    0     107.640     -1.196      0.002     -0.001      0.115
 H10  C11 #11    H8     5    1    5    0     107.640     -1.196      0.001      0.000      0.115
 H9   C11 #11    H10    5    1    5    0     107.640     -1.196      0.002     -0.001      0.115
 H10  C11 #11    H9     5    1    5    0     107.640     -1.196      0.001      0.000      0.115
 C9   O1 #12     H4     3    6   24    0     103.510     -8.438     -0.010      0.045      0.215
 H4   O1 #12     C9    24    6    3    0     103.510     -8.438     -0.002      0.003      0.064
 C3   O3 #14     C10   37    6    1    0     117.721     14.875     -0.002     -0.032      0.375
 C10  O3 #14     C3     1    6   37    0     117.721     14.875      0.002      0.013      0.163
 C4   O4 #15     C11   37    6    1    0     117.680     14.834     -0.003     -0.042      0.375
 C11  O4 #15     C4     1    6   37    0     117.680     14.834      0.002      0.013      0.163

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2068


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37  4         0.000       0.000      0.035
 C2   C1   C7   C6 #6         37 37  4 37         0.000       0.000      0.035
 C6   C1   C7   C2 #2         37 37  4 37         0.000       0.000      0.035
 C1   C2   C3   H1 #16        37 37 37  5         0.000       0.000      0.015
 C1   C2   H1   C3 #3         37 37  5 37         0.000       0.000      0.015
 C3   C2   H1   C1 #1         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   O3 #14        37 37 37  6         0.000       0.000      0.048
 C2   C3   O3   C4 #4         37 37  6 37         0.000       0.000      0.048
 C4   C3   O3   C2 #2         37 37  6 37         0.000       0.000      0.048
 C3   C4   C5   O4 #15        37 37 37  6         0.000       0.000      0.048
 C3   C4   O4   C5 #5         37 37  6 37         0.000       0.000      0.048
 C5   C4   O4   C3 #3         37 37  6 37         0.000       0.000      0.048
 C4   C5   C6   H2 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H2   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H2   C4 #4         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H3 #18        37 37 37  5         0.000       0.000      0.015
 C1   C6   H3   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C6   H3   C1 #1         37 37  5 37         0.000       0.000      0.015
 C8   C9   O1   O2 #13         4  3  6  7         0.000       0.000      0.130
 C8   C9   O2   O1 #12         4  3  7  6         0.000       0.000      0.130
 O1   C9   O2   C8 #8          6  3  7  4         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      O3       37  37  37   6     0     180.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      O4       37  37  37   6     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #3      O3 #14     C10      37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37   4     0     180.000     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C3   C4 #4      O4 #15     C11      37  37   6   1     0     180.000     0.000   0.000   4.382   0.000
 C3   O3 #14     C10 #10    H5       37   6   1   5     0     -62.259     0.000   0.000   0.000   0.106
 C3   O3 #14     C10 #10    H6       37   6   1   5     0      62.259     0.000   0.000   0.000   0.106
 C3   O3 #14     C10 #10    H7       37   6   1   5     0     180.000     0.000   0.000   0.000   0.106
 C4   C3 #3      C2 #2      H1       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #3      O3 #14     C10      37  37   6   1     0    -180.000     0.000   0.000   4.382   0.000
 C4   C5 #5      C6 #6      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   O4 #15     C11 #11    H8       37   6   1   5     0     -62.255     0.000   0.000   0.000   0.106
 C4   O4 #15     C11 #11    H9       37   6   1   5     0      62.255     0.000   0.000   0.000   0.106
 C4   O4 #15     C11 #11    H10      37   6   1   5     0    -180.000     0.000   0.000   0.000   0.106
 C5   C4 #4      C3 #3      O3       37  37  37   6     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #4      O4 #15     C11      37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C5   C6 #6      C1 #1      C7       37  37  37   4     0    -180.000     0.000   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      O4       37  37  37   6     0    -180.000     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      H1        4  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H3        4  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C8   C9 #9      O1 #12     H4        4   3   6  24     2     180.000     0.000   0.000   5.500   0.000
 O2   C9 #9      O1 #12     H4        7   3   6  24     0       0.000     1.604   1.662   6.152  -0.058
 O3   C3 #3      C2 #2      H1        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 O3   C3 #3      C4 #4      O4        6  37  37   6     0       0.000     0.000   0.000   7.000   0.000
 O4   C4 #4      C5 #5      H2        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C5 #5      C6 #6      H3        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.6055


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -8.804    25.406    47.991   -22.586   -35.815     1.605

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.803    3.851    5.669   -1.818    0.526  4.193  0.068 
 C5 #5      C2 #2       2.794    3.965    5.818   -1.853    1.970  4.193  0.068 
 C6 #6      C3 #3       2.801    3.870    5.695   -1.824   -1.081  4.193  0.068 
 C7 #7      C3 #3       3.733   -0.009    0.272   -0.280   -0.396  4.174  0.068 
 C7 #7      C4 #4       4.233   -0.067    0.056   -0.124   -0.467  4.174  0.068 
 C7 #7      C5 #5       3.725   -0.006    0.278   -0.284    0.722  4.174  0.068 
 C8 #8      C2 #2       3.544    0.109    0.502   -0.393    1.091  4.174  0.068 
 C8 #8      C6 #6       3.539    0.113    0.509   -0.396    1.093  4.174  0.068 
 C9 #9      C1 #1       4.065   -0.067    0.073   -0.140    3.645  4.095  0.067 
 C10 #10    C1 #1       4.223   -0.063    0.042   -0.105    1.588  4.075  0.067 
 C10 #10    C2 #2       2.826    2.595    4.006   -1.411   -3.637  4.075  0.067 
 C10 #10    C4 #4       3.662   -0.015    0.252   -0.267    1.550  4.075  0.067 
 C11 #11    C3 #3       3.662   -0.015    0.252   -0.267    1.550  4.075  0.067 
 C11 #11    C5 #5       2.825    2.613    4.029   -1.417   -3.639  4.075  0.067 
 C11 #11    C6 #6       4.221   -0.063    0.042   -0.106   -3.265  4.075  0.067 
 O1 #12     C7 #7       3.413    0.032    0.340   -0.308    3.413  3.909  0.064 
 O2 #13     C7 #7       3.460   -0.001    0.264   -0.265    2.952  3.889  0.062 
 O3 #14     C1 #1       3.711   -0.052    0.132   -0.184   -1.752  3.936  0.063 
 O3 #14     C5 #5       3.650   -0.043    0.162   -0.205    3.661  3.936  0.063 
 O3 #14     C6 #6       4.173   -0.056    0.029   -0.085    4.276  3.936  0.063 
 O3 #14     C11 #11     4.035   -0.059    0.028   -0.087   -8.250  3.771  0.068 
 O4 #15     C1 #1       4.174   -0.056    0.029   -0.085   -2.081  3.936  0.063 
 O4 #15     C2 #2       3.651   -0.044    0.161   -0.205    3.659  3.936  0.063 
 O4 #15     C6 #6       3.710   -0.052    0.132   -0.184    3.601  3.936  0.063 
 O4 #15     C10 #10     4.035   -0.059    0.028   -0.087   -8.250  3.771  0.068 
 O4 #15     O3 #14      2.616    1.534    2.651   -1.117   12.278  3.558  0.076 
 H1 #16     C4 #4       3.424   -0.008    0.088   -0.096    0.887  3.793  0.025 
 H1 #16     C5 #5       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H1 #16     C6 #6       3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H1 #16     C7 #7       2.644    0.852    1.342   -0.490   -1.012  3.763  0.025 
 H1 #16     C8 #8       3.491   -0.017    0.064   -0.082   -1.477  3.763  0.025 
 H1 #16     C10 #10     2.539    0.913    1.448   -0.535    5.388  3.599  0.028 
 H1 #16     O3 #14      2.748    0.112    0.356   -0.244   -4.840  3.325  0.035 
 H2 #17     C1 #1       3.385   -0.002    0.101   -0.103    0.794  3.793  0.025 
 H2 #17     C2 #2       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #17     C3 #3       3.426   -0.008    0.088   -0.095    0.887  3.793  0.025 
 H2 #17     C11 #11     2.546    0.882    1.407   -0.525    5.372  3.599  0.028 
 H2 #17     O4 #15      2.755    0.106    0.345   -0.239   -4.827  3.325  0.035 
 H3 #18     C2 #2       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H3 #18     C3 #3       3.889   -0.024    0.018   -0.042    1.043  3.793  0.025 
 H3 #18     C4 #4       3.407   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H3 #18     C7 #7       2.676    0.746    1.200   -0.454   -1.001  3.763  0.025 
 H3 #18     C8 #8       3.524   -0.020    0.057   -0.077   -1.463  3.763  0.025 
 H3 #18     H2 #17      2.438    0.079    0.235   -0.156    2.252  2.970  0.022 
 H4 #19     C8 #8       3.125   -0.020    0.086   -0.106   -4.118  3.384  0.032 
 H4 #19     O2 #13      2.228   -0.009    0.060   -0.069  -31.157  2.443  0.019 
 H5 #20     C2 #2       2.822    0.424    0.757   -0.333    0.000  3.793  0.025 
 H5 #20     C3 #3       2.718    0.668    1.092   -0.423    0.000  3.793  0.025 
 H5 #20     C4 #4       4.030   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H5 #20     H1 #16      2.346    0.159    0.358   -0.199    0.000  2.970  0.022 
 H6 #21     C2 #2       2.822    0.424    0.757   -0.333    0.000  3.793  0.025 
 H6 #21     C3 #3       2.718    0.668    1.092   -0.423    0.000  3.793  0.025 
 H6 #21     C4 #4       4.030   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H6 #21     H1 #16      2.346    0.159    0.358   -0.199    0.000  2.970  0.022 
 H7 #22     C2 #2       3.904   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H7 #22     C3 #3       3.291    0.018    0.142   -0.124    0.000  3.793  0.025 
 H8 #23     C3 #3       4.029   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H8 #23     C4 #4       2.717    0.672    1.096   -0.424    0.000  3.793  0.025 
 H8 #23     C5 #5       2.820    0.428    0.762   -0.334    0.000  3.793  0.025 
 H8 #23     H2 #17      2.353    0.151    0.347   -0.196    0.000  2.970  0.022 
 H9 #24     C3 #3       4.029   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H9 #24     C4 #4       2.717    0.672    1.096   -0.424    0.000  3.793  0.025 
 H9 #24     C5 #5       2.820    0.428    0.762   -0.334    0.000  3.793  0.025 
 H9 #24     H2 #17      2.353    0.151    0.347   -0.196    0.000  2.970  0.022 
 H10 #25    C4 #4       3.290    0.018    0.142   -0.124    0.000  3.793  0.025 
 H10 #25    C5 #5       3.902   -0.024    0.017   -0.041    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KATNAU

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           6
      PI PAIR ON SP2-N           7
 SUBRING  2 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4         9
 N2 #5         9    N3 #6        40    N4 #7        40    C1 #8         3
 C2 #9         2    C3 #10        3    C4 #11        2    C5 #12        1
 C6 #13        1    C7 #14       37    C8 #15       37    C9 #16       37
 C10 #17      37    C11 #18      37    C12 #19      37    H3 #20       28
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    N1 #4       N=C 
 N2 #5       N=C    N3 #6       NC=C   N4 #7       NC=N   C1 #8       C=N 
 C2 #9       C=C    C3 #10      C=N    C4 #11      C=C    C5 #12      CR  
 C6 #13      CR     C7 #14      CB     C8 #15      CB     C9 #16      CB  
 C10 #17     CB     C11 #18     CB     C12 #19     CB     H3 #20      HNCC
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.465    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.638
 N2 #5     -0.621    N3 #6     -0.500    N4 #7     -0.419    C1 #8      0.387
 C2 #9      0.185    C3 #10     0.486    C4 #11    -0.038    C5 #12     0.369
 C6 #13     0.138    C7 #14     0.086    C8 #15    -0.150    C9 #16    -0.150
 C10 #17   -0.150    C11 #18   -0.150    C12 #19   -0.150    H3 #20     0.400
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.150    H11 #28    0.150
 H12 #29    0.150    H13 #30    0.150    H14 #31    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    157.86556
 
 Bond Stretching          4.52533
 Angle Bending           29.52526
 Out-of-Plane Bending    -1.10493
 Stretch-Bend            -0.16775
 Bond Torsion
     Rotatable Bonds     -1.21676
     Ring Bonds           6.27741
     Total Torsion        5.06065
 Nonbonded
     vdW Repulsion       58.06839
     vdW Attraction     -32.50649
     Net vdW             25.56190
 Electrostatic           94.46509
 
     RMS gradient =  3.60E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      O2 #3         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      N1 #4         18    9     0      1.618    1.626   -0.008     0.023     4.465
 S1 #1      C1 #8         18    3     0      1.815    1.760    0.055     0.674     3.394
 N1 #4      C3 #10         9    3     0      1.286    1.290   -0.004     0.012    10.077
 N2 #5      C1 #8          9    3     0      1.309    1.290    0.019     0.261    10.077
 N2 #5      C2 #9          9    2     1      1.354    1.360   -0.006     0.015     6.385
 N3 #6      N4 #7         40   40     0      1.383    1.359    0.024     0.168     4.248
 N3 #6      C4 #11        40    2     0      1.400    1.370    0.030     0.385     6.110
 N3 #6      H3 #20        40   28     0      1.022    1.018    0.004     0.009     6.576
 N4 #7      C3 #10        40    3     0      1.398    1.370    0.028     0.329     6.110
 N4 #7      C5 #12        40    1     0      1.452    1.446    0.006     0.011     4.922
 C1 #8      C7 #14         3   37     1      1.505    1.457    0.048     0.677     4.488
 C2 #9      C3 #10         2    3     1      1.505    1.468    0.037     0.418     4.565
 C2 #9      C4 #11         2    2     0      1.348    1.333    0.015     0.142     9.505
 C4 #11     C6 #13         2    1     0      1.489    1.482    0.007     0.016     4.539
 C5 #12     H4 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #12     H5 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #12     H6 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #13     H7 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #13     H8 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #13     H9 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #14     C8 #15        37   37     0      1.406    1.374    0.032     0.379     5.573
 C7 #14     C12 #19       37   37     0      1.401    1.374    0.027     0.276     5.573
 C8 #15     C9 #16        37   37     0      1.397    1.374    0.023     0.204     5.573
 C8 #15     H10 #27       37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #16     C10 #17       37   37     0      1.392    1.374    0.018     0.120     5.573
 C9 #16     H11 #28       37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #17    C11 #18       37   37     0      1.393    1.374    0.019     0.135     5.573
 C10 #17    H12 #29       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #18    C12 #19       37   37     0      1.399    1.374    0.025     0.239     5.573
 C11 #18    H13 #30       37    5     0      1.088    1.084    0.004     0.006     5.306
 C12 #19    H14 #31       37    5     0      1.087    1.084    0.003     0.003     5.306

      TOTAL BOND STRAIN ENERGY =     4.5253


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.720    120.924     -0.204      0.001      1.569
 O1   S1 #1      N1    32   18    9    0     108.741    109.945     -1.204      0.051      1.583
 O1   S1 #1      C1    32   18    3    0     104.699    103.453      1.246      0.053      1.557
 O2   S1 #1      N1    32   18    9    0     108.652    109.945     -1.293      0.059      1.583
 O2   S1 #1      C1    32   18    3    0     104.888    103.453      1.435      0.070      1.557
 N1   S1 #1      C1     9   18    3    0     108.510    100.361      8.149      1.947      1.418
 S1   N1 #4      C3    18    9    3    0     118.474    114.743      3.731      0.358      1.205
 C1   N2 #5      C2     3    9    2    1     117.567    109.856      7.711      1.532      1.242
 N4   N3 #6      C4    40   40    2    0     108.549    122.253    -13.704      4.781      1.060
 N4   N3 #6      H3    40   40   28    0     116.574    111.731      4.843      0.388      0.782
 C4   N3 #6      H3     2   40   28    0     113.180    111.053      2.127      0.075      0.767
 N3   N4 #7      C3    40   40    3    0     106.284    117.511    -11.227      3.418      1.147
 N3   N4 #7      C5    40   40    1    0     118.897    114.011      4.886      0.598      1.183
 C3   N4 #7      C5     3   40    1    0     121.217    118.319      2.898      0.182      1.007
 S1   C1 #8      N2    18    3    9    0     122.530    114.698      7.832      1.425      1.121
 S1   C1 #8      C7    18    3   37    1     119.517    118.188      1.329      0.036      0.948
 N2   C1 #8      C7     9    3   37    1     117.952    119.569     -1.617      0.058      0.997
 N2   C2 #9      C3     9    2    3    2     127.124    117.648      9.476      1.847      1.005
 N2   C2 #9      C4     9    2    2    1     130.055    123.536      6.519      0.854      0.960
 C3   C2 #9      C4     3    2    2    1     102.770    111.297     -8.527      0.920      0.545
 N1   C3 #10     N4     9    3   40    0     125.809    128.078     -2.269      0.097      0.844
 N1   C3 #10     C2     9    3    2    1     125.196    122.253      2.943      0.155      0.831
 N4   C3 #10     C2    40    3    2    1     108.991    123.437    -14.446      4.583      0.910
 N3   C4 #11     C2    40    2    2    0     112.573    126.830    -14.257      3.787      0.773
 N3   C4 #11     C6    40    2    1    0     120.610    118.515      2.095      0.093      0.982
 C2   C4 #11     C6     2    2    1    0     126.806    122.141      4.665      0.310      0.672
 N4   C5 #12     H4    40    1    5    0     110.359    109.870      0.489      0.004      0.719
 N4   C5 #12     H5    40    1    5    0     110.789    109.870      0.919      0.013      0.719
 N4   C5 #12     H6    40    1    5    0     110.650    109.870      0.780      0.010      0.719
 H4   C5 #12     H5     5    1    5    0     108.530    108.836     -0.306      0.001      0.516
 H4   C5 #12     H6     5    1    5    0     107.703    108.836     -1.133      0.015      0.516
 H5   C5 #12     H6     5    1    5    0     108.721    108.836     -0.115      0.000      0.516
 C4   C6 #13     H7     2    1    5    0     112.020    110.292      1.728      0.041      0.632
 C4   C6 #13     H8     2    1    5    0     110.287    110.292     -0.005      0.000      0.632
 C4   C6 #13     H9     2    1    5    0     110.374    110.292      0.082      0.000      0.632
 H7   C6 #13     H8     5    1    5    0     107.833    108.836     -1.003      0.011      0.516
 H7   C6 #13     H9     5    1    5    0     107.833    108.836     -1.003      0.011      0.516
 H8   C6 #13     H9     5    1    5    0     108.371    108.836     -0.465      0.002      0.516
 C1   C7 #14     C8     3   37   37    1     118.641    114.475      4.166      0.295      0.798
 C1   C7 #14     C12    3   37   37    1     122.779    114.475      8.304      1.136      0.798
 C8   C7 #14     C12   37   37   37    0     118.579    119.977     -1.398      0.029      0.669
 C7   C8 #15     C9    37   37   37    0     120.822    119.977      0.845      0.010      0.669
 C7   C8 #15     H10   37   37    5    0     120.710    120.571      0.139      0.000      0.563
 C9   C8 #15     H10   37   37    5    0     118.469    120.571     -2.102      0.055      0.563
 C8   C9 #16     C10   37   37   37    0     119.973    119.977     -0.004      0.000      0.669
 C8   C9 #16     H11   37   37    5    0     119.962    120.571     -0.609      0.005      0.563
 C10  C9 #16     H11   37   37    5    0     120.065    120.571     -0.506      0.003      0.563
 C9   C10 #17    C11   37   37   37    0     119.835    119.977     -0.142      0.000      0.669
 C9   C10 #17    H12   37   37    5    0     120.114    120.571     -0.457      0.003      0.563
 C11  C10 #17    H12   37   37    5    0     120.051    120.571     -0.520      0.003      0.563
 C10  C11 #18    C12   37   37   37    0     120.346    119.977      0.369      0.002      0.669
 C10  C11 #18    H13   37   37    5    0     119.893    120.571     -0.678      0.006      0.563
 C12  C11 #18    H13   37   37    5    0     119.761    120.571     -0.810      0.008      0.563
 C7   C12 #19    C11   37   37   37    0     120.446    119.977      0.469      0.003      0.669
 C7   C12 #19    H14   37   37    5    0     122.341    120.571      1.770      0.038      0.563
 C11  C12 #19    H14   37   37    5    0     117.213    120.571     -3.358      0.142      0.563

     TOTAL ANGLE STRAIN ENERGY =    29.5253


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.720     -0.204      0.001      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     120.720     -0.204      0.001      0.000      0.404
 O1   S1 #1      N1    32   18    9    0     108.741     -1.204      0.001     -0.001      0.300
 N1   S1 #1      O1     9   18   32    0     108.741     -1.204     -0.008      0.008      0.300
 O1   S1 #1      C1    32   18    3    0     104.699      1.246      0.001      0.001      0.300
 C1   S1 #1      O1     3   18   32    0     104.699      1.246      0.055      0.052      0.300
 O2   S1 #1      N1    32   18    9    0     108.652     -1.293      0.001     -0.001      0.300
 N1   S1 #1      O2     9   18   32    0     108.652     -1.293     -0.008      0.008      0.300
 O2   S1 #1      C1    32   18    3    0     104.888      1.435      0.001      0.001      0.300
 C1   S1 #1      O2     3   18   32    0     104.888      1.435      0.055      0.060      0.300
 N1   S1 #1      C1     9   18    3    0     108.510      8.149     -0.008     -0.052      0.300
 C1   S1 #1      N1     3   18    9    0     108.510      8.149      0.055      0.341      0.300
 S1   N1 #4      C3    18    9    3    0     118.474      3.731     -0.008     -0.039      0.500
 C3   N1 #4      S1     3    9   18    0     118.474      3.731     -0.004     -0.011      0.300
 C1   N2 #5      C2     3    9    2    1     117.567      7.711      0.019      0.112      0.300
 C2   N2 #5      C1     2    9    3    1     117.567      7.711     -0.006     -0.033      0.300
 N4   N3 #6      C4    40   40    2    0     108.549    -13.704      0.024     -0.248      0.300
 C4   N3 #6      N4     2   40   40    0     108.549    -13.704      0.030     -0.315      0.300
 N4   N3 #6      H3    40   40   28    0     116.574      4.843      0.024      0.088      0.300
 H3   N3 #6      N4    28   40   40    0     116.574      4.843      0.004      0.005      0.100
 C4   N3 #6      H3     2   40   28    0     113.180      2.127      0.030      0.056      0.342
 H3   N3 #6      C4    28   40    2    0     113.180      2.127      0.004      0.004      0.156
 N3   N4 #7      C3    40   40    3    0     106.284    -11.227      0.024     -0.203      0.300
 C3   N4 #7      N3     3   40   40    0     106.284    -11.227      0.028     -0.238      0.300
 N3   N4 #7      C5    40   40    1    0     118.897      4.886      0.024      0.088      0.300
 C5   N4 #7      N3     1   40   40    0     118.897      4.886      0.006      0.021      0.300
 C3   N4 #7      C5     3   40    1    0     121.217      2.898      0.028      0.061      0.300
 C5   N4 #7      C3     1   40    3    0     121.217      2.898      0.006      0.012      0.300
 S1   C1 #8      N2    18    3    9    0     122.530      7.832      0.055      0.546      0.500
 N2   C1 #8      S1     9    3   18    0     122.530      7.832      0.019      0.114      0.300
 S1   C1 #8      C7    18    3   37    2     119.517      1.329      0.055      0.093      0.500
 C7   C1 #8      S1    37    3   18    2     119.517      1.329      0.048      0.048      0.300
 N2   C1 #8      C7     9    3   37    2     117.952     -1.617      0.019     -0.024      0.300
 C7   C1 #8      N2    37    3    9    2     117.952     -1.617      0.048     -0.059      0.300
 N2   C2 #9      C3     9    2    3    3     127.124      9.476     -0.006     -0.041      0.300
 C3   C2 #9      N2     3    2    9    3     127.124      9.476      0.037      0.264      0.300
 N2   C2 #9      C4     9    2    2    2     130.055      6.519     -0.006     -0.028      0.300
 C4   C2 #9      N2     2    2    9    2     130.055      6.519      0.015      0.072      0.300
 C3   C2 #9      C4     3    2    2    2     102.770     -8.527      0.037     -0.089      0.112
 C4   C2 #9      C3     2    2    3    2     102.770     -8.527      0.015     -0.049      0.155
 N1   C3 #10     N4     9    3   40    0     125.809     -2.269     -0.004      0.015      0.680
 N4   C3 #10     N1    40    3    9    0     125.809     -2.269      0.028     -0.042      0.260
 N1   C3 #10     C2     9    3    2    1     125.196      2.943     -0.004     -0.018      0.610
 C2   C3 #10     N1     2    3    9    1     125.196      2.943      0.037      0.062      0.227
 N4   C3 #10     C2    40    3    2    1     108.991    -14.446      0.028     -0.306      0.300
 C2   C3 #10     N4     2    3   40    1     108.991    -14.446      0.037     -0.403      0.300
 N3   C4 #11     C2    40    2    2    0     112.573    -14.257      0.030     -0.426      0.390
 C2   C4 #11     N3     2    2   40    0     112.573    -14.257      0.015     -0.152      0.289
 N3   C4 #11     C6    40    2    1    0     120.610      2.095      0.030      0.048      0.300
 C6   C4 #11     N3     1    2   40    0     120.610      2.095      0.007      0.011      0.300
 C2   C4 #11     C6     2    2    1    0     126.806      4.665      0.015      0.036      0.207
 C6   C4 #11     C2     1    2    2    0     126.806      4.665      0.007      0.017      0.203
 N4   C5 #12     H4    40    1    5    0     110.359      0.489      0.006      0.002      0.335
 H4   C5 #12     N4     5    1   40    0     110.359      0.489      0.002      0.000      0.023
 N4   C5 #12     H5    40    1    5    0     110.789      0.919      0.006      0.004      0.335
 H5   C5 #12     N4     5    1   40    0     110.789      0.919      0.002      0.000      0.023
 N4   C5 #12     H6    40    1    5    0     110.650      0.780      0.006      0.004      0.335
 H6   C5 #12     N4     5    1   40    0     110.650      0.780      0.002      0.000      0.023
 H4   C5 #12     H5     5    1    5    0     108.530     -0.306      0.002      0.000      0.115
 H5   C5 #12     H4     5    1    5    0     108.530     -0.306      0.002      0.000      0.115
 H4   C5 #12     H6     5    1    5    0     107.703     -1.133      0.002     -0.001      0.115
 H6   C5 #12     H4     5    1    5    0     107.703     -1.133      0.002     -0.001      0.115
 H5   C5 #12     H6     5    1    5    0     108.721     -0.115      0.002      0.000      0.115
 H6   C5 #12     H5     5    1    5    0     108.721     -0.115      0.002      0.000      0.115
 C4   C6 #13     H7     2    1    5    0     112.020      1.728      0.007      0.007      0.234
 H7   C6 #13     C4     5    1    2    0     112.020      1.728      0.002      0.001      0.088
 C4   C6 #13     H8     2    1    5    0     110.287     -0.005      0.007      0.000      0.234
 H8   C6 #13     C4     5    1    2    0     110.287     -0.005      0.002      0.000      0.088
 C4   C6 #13     H9     2    1    5    0     110.374      0.082      0.007      0.000      0.234
 H9   C6 #13     C4     5    1    2    0     110.374      0.082      0.002      0.000      0.088
 H7   C6 #13     H8     5    1    5    0     107.833     -1.003      0.002      0.000      0.115
 H8   C6 #13     H7     5    1    5    0     107.833     -1.003      0.002      0.000      0.115
 H7   C6 #13     H9     5    1    5    0     107.833     -1.003      0.002      0.000      0.115
 H9   C6 #13     H7     5    1    5    0     107.833     -1.003      0.002     -0.001      0.115
 H8   C6 #13     H9     5    1    5    0     108.371     -0.465      0.002      0.000      0.115
 H9   C6 #13     H8     5    1    5    0     108.371     -0.465      0.002      0.000      0.115
 C1   C7 #14     C8     3   37   37    1     118.641      4.166      0.048      0.090      0.179
 C8   C7 #14     C1    37   37    3    1     118.641      4.166      0.032      0.072      0.217
 C1   C7 #14     C12    3   37   37    1     122.779      8.304      0.048      0.179      0.179
 C12  C7 #14     C1    37   37    3    1     122.779      8.304      0.027      0.122      0.217
 C8   C7 #14     C12   37   37   37    0     118.579     -1.398      0.032      0.046     -0.411
 C12  C7 #14     C8    37   37   37    0     118.579     -1.398      0.027      0.039     -0.411
 C7   C8 #15     C9    37   37   37    0     120.822      0.845      0.032     -0.028     -0.411
 C9   C8 #15     C7    37   37   37    0     120.822      0.845      0.023     -0.020     -0.411
 C7   C8 #15     H10   37   37    5    0     120.710      0.139      0.032      0.003      0.250
 H10  C8 #15     C7     5   37   37    0     120.710      0.139      0.004      0.000      0.279
 C9   C8 #15     H10   37   37    5    0     118.469     -2.102      0.023     -0.030      0.250
 H10  C8 #15     C9     5   37   37    0     118.469     -2.102      0.004     -0.006      0.279
 C8   C9 #16     C10   37   37   37    0     119.973     -0.004      0.023      0.000     -0.411
 C10  C9 #16     C8    37   37   37    0     119.973     -0.004      0.018      0.000     -0.411
 C8   C9 #16     H11   37   37    5    0     119.962     -0.609      0.023     -0.009      0.250
 H11  C9 #16     C8     5   37   37    0     119.962     -0.609      0.003     -0.001      0.279
 C10  C9 #16     H11   37   37    5    0     120.065     -0.506      0.018     -0.006      0.250
 H11  C9 #16     C10    5   37   37    0     120.065     -0.506      0.003     -0.001      0.279
 C9   C10 #17    C11   37   37   37    0     119.835     -0.142      0.018      0.003     -0.411
 C11  C10 #17    C9    37   37   37    0     119.835     -0.142      0.019      0.003     -0.411
 C9   C10 #17    H12   37   37    5    0     120.114     -0.457      0.018     -0.005      0.250
 H12  C10 #17    C9     5   37   37    0     120.114     -0.457      0.003     -0.001      0.279
 C11  C10 #17    H12   37   37    5    0     120.051     -0.520      0.019     -0.006      0.250
 H12  C10 #17    C11    5   37   37    0     120.051     -0.520      0.003     -0.001      0.279
 C10  C11 #18    C12   37   37   37    0     120.346      0.369      0.019     -0.007     -0.411
 C12  C11 #18    C10   37   37   37    0     120.346      0.369      0.025     -0.010     -0.411
 C10  C11 #18    H13   37   37    5    0     119.893     -0.678      0.019     -0.008      0.250
 H13  C11 #18    C10    5   37   37    0     119.893     -0.678      0.004     -0.002      0.279
 C12  C11 #18    H13   37   37    5    0     119.761     -0.810      0.025     -0.013      0.250
 H13  C11 #18    C12    5   37   37    0     119.761     -0.810      0.004     -0.002      0.279
 C7   C12 #19    C11   37   37   37    0     120.446      0.469      0.027     -0.013     -0.411
 C11  C12 #19    C7    37   37   37    0     120.446      0.469      0.025     -0.012     -0.411
 C7   C12 #19    H14   37   37    5    0     122.341      1.770      0.027      0.030      0.250
 H14  C12 #19    C7     5   37   37    0     122.341      1.770      0.003      0.004      0.279
 C11  C12 #19    H14   37   37    5    0     117.213     -3.358      0.025     -0.053      0.250
 H14  C12 #19    C11    5   37   37    0     117.213     -3.358      0.003     -0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1677


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N4   N3   C4   H3 #20        40 40  2 28       -43.872      -0.211     -0.005
 N4   N3   H3   C4 #11        40 40 28  2        47.278      -0.245     -0.005
 C4   N3   H3   N4 #7          2 40 28 40       -45.623      -0.228     -0.005
 N3   N4   C3   C5 #12        40 40  3  1       -33.373      -0.122     -0.005
 N3   N4   C5   C3 #10        40 40  1  3        37.093      -0.151     -0.005
 C3   N4   C5   N3 #6          3 40  1 40       -38.127      -0.159     -0.005
 S1   C1   N2   C7 #14        18  3  9 37        -0.231       0.000      0.130
 S1   C1   C7   N2 #5         18  3 37  9         0.224       0.000      0.130
 N2   C1   C7   S1 #1          9  3 37 18        -0.220       0.000      0.130
 N2   C2   C3   C4 #11         9  2  3  2         2.344       0.002      0.020
 N2   C2   C4   C3 #10         9  2  2  3        -2.441       0.003      0.020
 C3   C2   C4   N2 #5          3  2  2  9         1.916       0.002      0.020
 N1   C3   N4   C2 #9          9  3 40  2        -0.587       0.001      0.130
 N1   C3   C2   N4 #7          9  3  2 40         0.583       0.001      0.130
 N4   C3   C2   N1 #4         40  3  2  9        -0.504       0.001      0.130
 N3   C4   C2   C6 #13        40  2  2  1        -0.971       0.000      0.020
 N3   C4   C6   C2 #9         40  2  1  2         1.042       0.000      0.020
 C2   C4   C6   N3 #6          2  2  1 40        -1.120       0.001      0.020
 C1   C7   C8   C12 #19        3 37 37 37        -0.321       0.000      0.027
 C1   C7   C12  C8 #15         3 37 37 37         0.335       0.000      0.027
 C8   C7   C12  C1 #8         37 37 37  3        -0.321       0.000      0.027
 C7   C8   C9   H10 #27       37 37 37  5        -0.097       0.000      0.015
 C7   C8   H10  C9 #16        37 37  5 37         0.097       0.000      0.015
 C9   C8   H10  C7 #14        37 37  5 37        -0.095       0.000      0.015
 C8   C9   C10  H11 #28       37 37 37  5         0.000       0.000      0.015
 C8   C9   H11  C10 #17       37 37  5 37         0.000       0.000      0.015
 C10  C9   H11  C8 #15        37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H12 #29       37 37 37  5         0.060       0.000      0.015
 C9   C10  H12  C11 #18       37 37  5 37        -0.060       0.000      0.015
 C11  C10  H12  C9 #16        37 37  5 37         0.060       0.000      0.015
 C10  C11  C12  H13 #30       37 37 37  5         0.000       0.000      0.015
 C10  C11  H13  C12 #19       37 37  5 37         0.000       0.000      0.015
 C12  C11  H13  C10 #17       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  H14 #31       37 37 37  5        -0.224       0.000      0.015
 C7   C12  H14  C11 #18       37 37  5 37         0.228       0.000      0.015
 C11  C12  H14  C7 #14        37 37  5 37        -0.217       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.1049


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      C3 #10     N4       18   9   3  40     0    -178.776     0.007   0.000  16.000   0.000
 S1   N1 #4      C3 #10     C2       18   9   3   2     0       0.505     0.001   0.000  16.000   0.000
 S1   C1 #8      N2 #5      C2       18   3   9   2     0      -0.320     0.000   0.000  16.000   0.000
 S1   C1 #8      C7 #14     C8       18   3  37  37     1     172.546     0.042   0.000   2.500   0.000
 S1   C1 #8      C7 #14     C12      18   3  37  37     1      -7.835     0.046   0.000   2.500   0.000
 O1   S1 #1      N1 #4      C3       32  18   9   3     0     107.710     0.000   0.000   0.000   0.000
 O1   S1 #1      C1 #8      N2       32  18   3   9     0    -109.960     0.000   0.000   0.000   0.000
 O1   S1 #1      C1 #8      C7       32  18   3  37     2      69.775     0.000   0.000   0.000   0.000
 O2   S1 #1      N1 #4      C3       32  18   9   3     0    -119.143     0.000   0.000   0.000   0.000
 O2   S1 #1      C1 #8      N2       32  18   3   9     0     122.000     0.000   0.000   0.000   0.000
 O2   S1 #1      C1 #8      C7       32  18   3  37     2     -58.266     0.000   0.000   0.000   0.000
 N1   S1 #1      C1 #8      N2        9  18   3   9     0       6.024     0.000   0.000   0.000   0.000
 N1   S1 #1      C1 #8      C7        9  18   3  37     2    -174.242     0.000   0.000   0.000   0.000
 N1   C3 #10     N4 #7      N3        9   3  40  40     0     171.174     0.092   0.000   3.900   0.000
 N1   C3 #10     N4 #7      C5        9   3  40   1     0      31.205     1.047   0.000   3.900   0.000
 N1   C3 #10     C2 #9      N2        9   3   2   9     1       6.971     0.037   0.000   2.500   0.000
 N1   C3 #10     C2 #9      C4        9   3   2   2     1    -175.432     0.017   0.296   1.514   0.481
 N2   C1 #8      C7 #14     C8        9   3  37  37     1      -7.707     0.045   0.000   2.500   0.000
 N2   C1 #8      C7 #14     C12       9   3  37  37     1     171.911     0.049   0.000   2.500   0.000
 N2   C2 #9      C3 #10     N4        9   2   3  40     1    -173.646     0.031   0.000   2.500   0.000
 N2   C2 #9      C4 #11     N3        9   2   2  40     0     179.410     0.001   0.000  12.000   0.000
 N2   C2 #9      C4 #11     C6        9   2   2   1     0       0.624     0.001   0.000  12.000   0.000
 N3   N4 #7      C3 #10     C2       40  40   3   2     2      -8.205     0.073   0.000   3.600   0.000
 N3   N4 #7      C5 #12     H4       40  40   1   5     0      49.678     0.018   0.000   0.000   0.250
 N3   N4 #7      C5 #12     H5       40  40   1   5     0     -70.552     0.019   0.000   0.000   0.250
 N3   N4 #7      C5 #12     H6       40  40   1   5     0     168.787     0.021   0.000   0.000   0.250
 N3   C4 #11     C2 #9      C3       40   2   2   3     0       1.914     0.013   0.000  12.000   0.000
 N3   C4 #11     C6 #13     H7       40   2   1   5     0    -179.375     0.000   0.000   0.000   0.000
 N3   C4 #11     C6 #13     H8       40   2   1   5     0      60.513     0.000   0.000   0.000   0.000
 N3   C4 #11     C6 #13     H9       40   2   1   5     0     -59.204     0.000   0.000   0.000   0.000
 N4   N3 #6      C4 #11     C2       40  40   2   2     0      -7.213     0.058   0.000   3.700   0.000
 N4   N3 #6      C4 #11     C6       40  40   2   1     0     171.659     0.078   0.000   3.700   0.000
 N4   C3 #10     C2 #9      C4       40   3   2   2     1       3.951     0.012   0.000   2.500   0.000
 C1   S1 #1      N1 #4      C3        3  18   9   3     0      -5.628     0.000   0.000   0.000   0.000
 C1   N2 #5      C2 #9      C3        3   9   2   3     1      -6.455     0.023   0.000   1.800   0.000
 C1   N2 #5      C2 #9      C4        3   9   2   2     1     176.607     0.006   0.000   1.800   0.000
 C1   C7 #14     C8 #15     C9        3  37  37  37     0     179.900     0.000   0.000   7.000   0.000
 C1   C7 #14     C8 #15     H10       3  37  37   5     0      -0.212     0.000   0.000   7.000   0.000
 C1   C7 #14     C12 #19    C11       3  37  37  37     0    -179.891     0.000   0.000   7.000   0.000
 C1   C7 #14     C12 #19    H14       3  37  37   5     0      -0.155     0.000   0.000   7.000   0.000
 C2   N2 #5      C1 #8      C7        2   9   3  37     0     179.941     0.000   0.000  16.000   0.000
 C2   C3 #10     N4 #7      C5        2   3  40   1     2    -148.174     1.001   0.000   3.600   0.000
 C2   C4 #11     N3 #6      H3        2   2  40  28     0    -138.282     1.246   0.000   3.756  -0.530
 C2   C4 #11     C6 #13     H7        2   2   1   5     0      -0.677    -0.034   0.501  -0.410  -0.535
 C2   C4 #11     C6 #13     H8        2   2   1   5     0    -120.788    -0.715   0.501  -0.410  -0.535
 C2   C4 #11     C6 #13     H9        2   2   1   5     0     119.494    -0.718   0.501  -0.410  -0.535
 C3   N4 #7      N3 #6      C4        3  40  40   2     0       9.300     0.353   0.000   0.000   0.375
 C3   N4 #7      N3 #6      H3        3  40  40  28     0     138.503     0.294   0.000   0.000   0.375
 C3   N4 #7      C5 #12     H4        3  40   1   5     0    -175.169     0.004   0.000   0.000   0.250
 C3   N4 #7      C5 #12     H5        3  40   1   5     0      64.602     0.004   0.000   0.000   0.250
 C3   N4 #7      C5 #12     H6        3  40   1   5     0     -56.060     0.003   0.000   0.000   0.250
 C3   C2 #9      C4 #11     C6        3   2   2   1     0    -176.873     0.036   0.000  12.000   0.000
 C4   N3 #6      N4 #7      C5        2  40  40   1     0     150.374     0.184   0.000   0.000   0.375
 C5   N4 #7      N3 #6      H3        1  40  40  28     0     -80.423     0.097   0.000   0.000   0.375
 C6   C4 #11     N3 #6      H3        1   2  40  28     0      40.589     1.566   0.000   3.700   0.000
 C7   C8 #15     C9 #16     C10      37  37  37  37     0      -0.096     0.000   0.000   7.000   0.000
 C7   C8 #15     C9 #16     H11      37  37  37   5     0     179.916     0.000   0.000   7.000   0.000
 C7   C12 #19    C11 #18    C10      37  37  37  37     0       0.110     0.000   0.000   7.000   0.000
 C7   C12 #19    C11 #18    H13      37  37  37   5     0    -179.948     0.000   0.000   7.000   0.000
 C8   C7 #14     C12 #19    C11      37  37  37  37     0      -0.272     0.000   0.000   7.000   0.000
 C8   C7 #14     C12 #19    H14      37  37  37   5     0     179.463     0.001   0.000   7.000   0.000
 C8   C9 #16     C10 #17    C11      37  37  37  37     0      -0.072     0.000   0.000   7.000   0.000
 C8   C9 #16     C10 #17    H12      37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C9   C8 #15     C7 #14     C12      37  37  37  37     0       0.266     0.000   0.000   7.000   0.000
 C9   C10 #17    C11 #18    C12      37  37  37  37     0       0.065     0.000   0.000   7.000   0.000
 C9   C10 #17    C11 #18    H13      37  37  37   5     0    -179.877     0.000   0.000   7.000   0.000
 C10  C9 #16     C8 #15     H10      37  37  37   5     0    -179.986     0.000   0.000   7.000   0.000
 C10  C11 #18    C12 #19    H14      37  37  37   5     0    -179.638     0.000   0.000   7.000   0.000
 C11  C10 #17    C9 #16     H11      37  37  37   5     0     179.916     0.000   0.000   7.000   0.000
 C12  C7 #14     C8 #15     H10      37  37  37   5     0    -179.847     0.000   0.000   7.000   0.000
 C12  C11 #18    C10 #17    H12      37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 H10  C8 #15     C9 #16     H11       5  37  37   5     0       0.026     0.000   0.000   7.000   0.000
 H11  C9 #16     C10 #17    H12       5  37  37   5     0      -0.015     0.000   0.000   7.000   0.000
 H12  C10 #17    C11 #18    H13       5  37  37   5     0       0.054     0.000   0.000   7.000   0.000
 H13  C11 #18    C12 #19    H14       5  37  37   5     0       0.304     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.0607


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   118.810    25.562    58.068   -32.506    94.465    -1.217

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      O1 #2       3.548   -0.067    0.129   -0.196   27.943  3.709  0.073 
 N2 #5      O2 #3       3.632   -0.072    0.096   -0.168   27.303  3.709  0.073 
 N2 #5      N1 #4       3.066    0.349    0.919   -0.570   31.662  3.789  0.072 
 N3 #6      S1 #1       4.670   -0.076    0.015   -0.091  -51.539  3.945  0.138 
 N3 #6      N1 #4       3.468   -0.023    0.257   -0.280   22.581  3.841  0.072 
 N3 #6      N2 #5       3.609   -0.058    0.158   -0.216   21.132  3.841  0.072 
 N4 #7      S1 #1       3.847   -0.136    0.191   -0.326  -39.241  3.945  0.138 
 N4 #7      N2 #5       3.669   -0.066    0.128   -0.194   17.427  3.841  0.072 
 C1 #8      N3 #6       4.524   -0.045    0.011   -0.056  -14.040  3.938  0.070 
 C1 #8      N4 #7       4.217   -0.060    0.029   -0.089  -12.615  3.938  0.070 
 C2 #9      S1 #1       2.931    3.736    6.071   -2.335   22.692  4.100  0.133 
 C2 #9      O1 #2       3.776   -0.058    0.116   -0.174  -10.460  3.955  0.064 
 C2 #9      O2 #3       3.930   -0.064    0.070   -0.134  -10.056  3.955  0.064 
 C3 #10     O1 #2       3.374    0.013    0.321   -0.308  -22.957  3.823  0.068 
 C3 #10     O2 #3       3.456   -0.023    0.241   -0.264  -22.422  3.823  0.068 
 C3 #10     C1 #8       2.872    1.723    2.848   -1.125   16.010  3.984  0.068 
 C4 #11     S1 #1       4.227   -0.128    0.090   -0.218   -4.345  4.100  0.133 
 C4 #11     N1 #4       3.472    0.055    0.397   -0.341    1.723  4.015  0.066 
 C4 #11     C1 #8       3.577    0.033    0.356   -0.323   -1.015  4.095  0.067 
 C5 #12     S1 #1       4.554   -0.087    0.022   -0.109   39.001  3.968  0.135 
 C5 #12     N1 #4       2.973    0.767    1.528   -0.761  -19.399  3.867  0.069 
 C5 #12     C2 #9       3.680   -0.021    0.238   -0.259    4.570  4.075  0.067 
 C5 #12     C4 #11      3.565    0.029    0.347   -0.318   -0.971  4.075  0.067 
 C6 #13     N2 #5       3.115    0.364    0.928   -0.564   -6.753  3.867  0.069 
 C6 #13     N4 #7       3.666   -0.055    0.159   -0.214   -3.882  3.914  0.070 
 C6 #13     C1 #8       4.411   -0.050    0.017   -0.067    3.980  3.961  0.068 
 C6 #13     C3 #10      3.700   -0.051    0.160   -0.212    4.457  3.961  0.068 
 C7 #14     O1 #2       3.312    0.151    0.558   -0.408   -4.150  3.955  0.064 
 C7 #14     O2 #3       3.215    0.287    0.782   -0.495   -4.275  3.955  0.064 
 C7 #14     N1 #4       4.183   -0.062    0.039   -0.102   -3.236  4.015  0.066 
 C7 #14     C2 #9       3.658    0.036    0.366   -0.330    1.074  4.193  0.068 
 C7 #14     C3 #10      4.376   -0.058    0.028   -0.087    3.141  4.095  0.067 
 C8 #15     S1 #1       4.163   -0.132    0.110   -0.242  -12.992  4.100  0.133 
 C8 #15     O2 #3       4.482   -0.044    0.013   -0.057    7.143  3.955  0.064 
 C8 #15     N2 #5       2.798    2.461    3.827   -1.366    8.145  4.015  0.066 
 C8 #15     C2 #9       4.151   -0.068    0.077   -0.145   -2.198  4.193  0.068 
 C9 #16     N2 #5       4.194   -0.062    0.038   -0.100    7.289  4.015  0.066 
 C9 #16     C1 #8       3.799   -0.047    0.172   -0.218   -3.754  4.095  0.067 
 C10 #17    C1 #8       4.317   -0.061    0.034   -0.095   -4.412  4.095  0.067 
 C10 #17    C7 #14      2.813    3.723    5.502   -1.779   -1.125  4.193  0.068 
 C11 #18    S1 #1       4.583   -0.097    0.031   -0.128  -15.752  4.100  0.133 
 C11 #18    O2 #3       4.466   -0.045    0.013   -0.058    7.169  3.955  0.064 
 C11 #18    C1 #8       3.829   -0.052    0.156   -0.207   -3.725  4.095  0.067 
 C11 #18    C8 #15      2.782    4.133    6.037   -1.905    1.978  4.193  0.068 
 C12 #19    S1 #1       3.189    1.249    2.610   -1.361  -16.898  4.100  0.133 
 C12 #19    O1 #2       3.285    0.183    0.613   -0.430    9.708  3.955  0.064 
 C12 #19    O2 #3       3.214    0.288    0.783   -0.495    9.918  3.955  0.064 
 C12 #19    N2 #5       3.701   -0.041    0.184   -0.226    6.184  4.015  0.066 
 C12 #19    C2 #9       4.826   -0.043    0.011   -0.054   -1.894  4.193  0.068 
 C12 #19    C9 #16      2.792    4.000    5.865   -1.864    1.972  4.193  0.068 
 H3 #20     C2 #9       3.092   -0.013    0.104   -0.117    5.878  3.403  0.031 
 H3 #20     C3 #10      3.075   -0.024    0.079   -0.104   15.478  3.299  0.033 
 H3 #20     C5 #12      2.920   -0.002    0.138   -0.140   12.381  3.276  0.033 
 H3 #20     C6 #13      2.694    0.117    0.353   -0.236    5.018  3.276  0.033 
 H4 #21     N3 #6       2.677    0.453    0.832   -0.379    0.000  3.563  0.030 
 H4 #21     C3 #10      3.386   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H4 #21     C4 #11      4.013   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H4 #21     H3 #20      2.785   -0.021    0.022   -0.043    0.000  2.792  0.021 
 H5 #22     N1 #4       3.228   -0.021    0.083   -0.104    0.000  3.489  0.031 
 H5 #22     N3 #6       2.825    0.205    0.473   -0.268    0.000  3.563  0.030 
 H5 #22     C2 #9       3.896   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H5 #22     C3 #10      2.829    0.252    0.529   -0.278    0.000  3.633  0.027 
 H5 #22     C4 #11      3.812   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H6 #23     N1 #4       2.807    0.167    0.423   -0.256    0.000  3.489  0.031 
 H6 #23     N3 #6       3.351   -0.024    0.064   -0.089    0.000  3.563  0.030 
 H6 #23     C3 #10      2.771    0.341    0.659   -0.318    0.000  3.633  0.027 
 H7 #24     N2 #5       2.769    0.211    0.491   -0.279    0.000  3.489  0.031 
 H7 #24     N3 #6       3.428   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H7 #24     C2 #9       2.708    0.699    1.133   -0.434    0.000  3.793  0.025 
 H8 #25     N3 #6       2.820    0.211    0.482   -0.271    0.000  3.563  0.030 
 H8 #25     C2 #9       3.243    0.032    0.168   -0.136    0.000  3.793  0.025 
 H9 #26     N3 #6       2.813    0.220    0.496   -0.275    0.000  3.563  0.030 
 H9 #26     C2 #9       3.237    0.034    0.172   -0.138    0.000  3.793  0.025 
 H9 #26     H3 #20      2.594   -0.015    0.053   -0.068    0.000  2.792  0.021 
 H10 #27    N2 #5       2.466    0.991    1.577   -0.586  -12.295  3.489  0.031 
 H10 #27    C1 #8       2.710    0.458    0.824   -0.366    5.235  3.633  0.027 
 H10 #27    C2 #9       3.741   -0.024    0.029   -0.054    2.436  3.793  0.025 
 H10 #27    C10 #17     3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H10 #27    C11 #18     3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H10 #27    C12 #19     3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H11 #28    C7 #14      3.420   -0.007    0.089   -0.097    0.928  3.793  0.025 
 H11 #28    C11 #18     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H11 #28    C12 #19     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H11 #28    H10 #27     2.459    0.066    0.213   -0.147    2.234  2.970  0.022 
 H12 #29    C7 #14      3.900   -0.024    0.017   -0.041    1.087  3.793  0.025 
 H12 #29    C8 #15      3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H12 #29    C12 #19     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H12 #29    H11 #28     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H13 #30    C7 #14      3.413   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H13 #30    C8 #15      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H13 #30    C9 #16      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H13 #30    H12 #29     2.479    0.055    0.194   -0.140    2.215  2.970  0.022 
 H14 #31    S1 #1       2.775    0.686    1.318   -0.633   25.833  3.643  0.054 
 H14 #31    O1 #2       2.663    0.249    0.566   -0.316  -11.935  3.368  0.034 
 H14 #31    O2 #3       2.695    0.203    0.496   -0.293  -11.794  3.368  0.034 
 H14 #31    C1 #8       2.819    0.267    0.551   -0.285    5.037  3.633  0.027 
 H14 #31    C8 #15      3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H14 #31    C9 #16      3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H14 #31    C10 #17     3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H14 #31    H13 #30     2.436    0.080    0.237   -0.156    2.254  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAVFUI

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        45    O1 #3        32    O2 #4        32
 C1 #5        63    H1 #6         5    N3 #7        66    C2 #8        64
 N4 #9        45    O3 #10       32    O4 #11       32    C3 #12       63
 H2 #13        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       NO2    O1 #3       O2N    O2 #4       O2N 
 C1 #5       C5A    H1 #6       HC     N3 #7       N5B    C2 #8       C5B 
 N4 #9       NO2    O3 #10      O2N    O4 #11      O2N    C3 #12      C5A 
 H2 #13      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.459    N2 #2      0.884    O1 #3     -0.520    O2 #4     -0.520
 C1 #5      0.037    H1 #6      0.150    N3 #7     -0.565    C2 #8      0.306
 N4 #9      0.961    O3 #10    -0.520    O4 #11    -0.520    C3 #12    -0.302
 H2 #13     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    H1 #6      0.000    N3 #7      0.000    C2 #8      0.000
 N4 #9      0.000    O3 #10     0.000    O4 #11     0.000    C3 #12     0.000
 H2 #13     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     93.83083
 
 Bond Stretching          0.85358
 Angle Bending            7.67282
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.02435
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       18.74606
     vdW Attraction      -9.96216
     Net vdW              8.78390
 Electrostatic           75.49617
 
     RMS gradient =  2.00E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   45     0      1.432    1.402    0.030     0.219     3.524
 N1 #1      C1 #5         39   63     0      1.373    1.364    0.009     0.035     6.301
 N1 #1      C3 #12        39   63     0      1.377    1.364    0.013     0.071     6.301
 N2 #2      O1 #3         45   32     0      1.231    1.233   -0.002     0.002     9.420
 N2 #2      O2 #4         45   32     0      1.231    1.233   -0.002     0.002     9.420
 C1 #5      H1 #6         63    5     0      1.084    1.080    0.004     0.006     5.531
 C1 #5      N3 #7         63   66     0      1.317    1.313    0.004     0.012     8.326
 N3 #7      C2 #8         66   64     0      1.382    1.369    0.013     0.052     4.456
 C2 #8      N4 #9         64   45     0      1.448    1.413    0.035     0.413     5.076
 C2 #8      C3 #12        64   63     0      1.380    1.377    0.003     0.004     7.118
 N4 #9      O3 #10        45   32     0      1.239    1.233    0.006     0.026     9.420
 N4 #9      O4 #11        45   32     0      1.237    1.233    0.004     0.009     9.420
 C3 #12     H2 #13        63    5     0      1.082    1.080    0.002     0.002     5.531

      TOTAL BOND STRAIN ENERGY =     0.8536


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    45   39   63    0     125.610    121.641      3.969      0.355      1.056
 N2   N1 #1      C3    45   39   63    0     126.909    121.641      5.268      0.619      1.056
 C1   N1 #1      C3    63   39   63    0     107.481    109.599     -2.118      0.115      1.152
 N1   N2 #2      O1    39   45   32    0     114.120    107.633      6.487      1.511      1.715
 N1   N2 #2      O2    39   45   32    0     114.002    107.633      6.369      1.457      1.715
 O1   N2 #2      O2    32   45   32    0     131.878    128.036      3.842      0.462      1.467
 N1   C1 #5      H1    39   63    5    0     122.715    121.127      1.588      0.034      0.617
 N1   C1 #5      N3    39   63   66    0     111.821    110.865      0.956      0.020      1.012
 H1   C1 #5      N3     5   63   66    0     125.464    125.134      0.330      0.002      0.643
 C1   N3 #7      C2    63   66   64    0     104.844    103.779      1.065      0.030      1.206
 N3   C2 #8      N4    66   64   45    0     121.479    113.371      8.108      1.630      1.199
 N3   C2 #8      C3    66   64   63    0     111.142    111.621     -0.479      0.005      1.038
 N4   C2 #8      C3    45   64   63    0     127.378    120.063      7.315      1.092      0.981
 C2   N4 #9      O3    64   45   32    0     116.299    116.908     -0.609      0.011      1.330
 C2   N4 #9      O4    64   45   32    0     117.784    116.908      0.876      0.022      1.330
 O3   N4 #9      O4    32   45   32    0     125.917    128.036     -2.119      0.147      1.467
 N1   C3 #12     C2    39   63   64    0     104.712    107.255     -2.543      0.117      0.813
 N1   C3 #12     H2    39   63    5    0     122.808    121.127      1.681      0.038      0.617
 C2   C3 #12     H2    64   63    5    0     132.480    131.721      0.759      0.007      0.577

     TOTAL ANGLE STRAIN ENERGY =     7.6728


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    45   39   63    0     125.610      3.969      0.030      0.091      0.300
 C1   N1 #1      N2    63   39   45    0     125.610      3.969      0.009      0.027      0.300
 N2   N1 #1      C3    45   39   63    0     126.909      5.268      0.030      0.120      0.300
 C3   N1 #1      N2    63   39   45    0     126.909      5.268      0.013      0.050      0.300
 C1   N1 #1      C3    63   39   63    0     107.481     -2.118      0.009     -0.022      0.469
 C3   N1 #1      C1    63   39   63    0     107.481     -2.118      0.013     -0.032      0.469
 N1   N2 #2      O1    39   45   32    0     114.120      6.487      0.030      0.148      0.300
 O1   N2 #2      N1    32   45   39    0     114.120      6.487     -0.002     -0.008      0.300
 N1   N2 #2      O2    39   45   32    0     114.002      6.369      0.030      0.146      0.300
 O2   N2 #2      N1    32   45   39    0     114.002      6.369     -0.002     -0.007      0.300
 O1   N2 #2      O2    32   45   32    0     131.878      3.842     -0.002     -0.004      0.300
 O2   N2 #2      O1    32   45   32    0     131.878      3.842     -0.002     -0.005      0.300
 N1   C1 #5      H1    39   63    5    0     122.715      1.588      0.009      0.023      0.654
 H1   C1 #5      N1     5   63   39    0     122.715      1.588      0.004      0.000      0.009
 N1   C1 #5      N3    39   63   66    0     111.821      0.956      0.009      0.009      0.436
 N3   C1 #5      N1    66   63   39    0     111.821      0.956      0.004      0.006      0.525
 H1   C1 #5      N3     5   63   66    0     125.464      0.330      0.004      0.000      0.110
 N3   C1 #5      H1    66   63    5    0     125.464      0.330      0.004      0.002      0.464
 C1   N3 #7      C2    63   66   64    0     104.844      1.065      0.004      0.003      0.213
 C2   N3 #7      C1    64   66   63    0     104.844      1.065      0.013     -0.006     -0.173
 N3   C2 #8      N4    66   64   45    0     121.479      8.108      0.013      0.079      0.300
 N4   C2 #8      N3    45   64   66    0     121.479      8.108      0.035      0.213      0.300
 N3   C2 #8      C3    66   64   63    0     111.142     -0.479      0.013     -0.001      0.078
 C3   C2 #8      N3    63   64   66    0     111.142     -0.479      0.003     -0.001      0.171
 N4   C2 #8      C3    45   64   63    0     127.378      7.315      0.035      0.192      0.300
 C3   C2 #8      N4    63   64   45    0     127.378      7.315      0.003      0.015      0.300
 C2   N4 #9      O3    64   45   32    0     116.299     -0.609      0.035     -0.016      0.300
 O3   N4 #9      C2    32   45   64    0     116.299     -0.609      0.006     -0.003      0.300
 C2   N4 #9      O4    64   45   32    0     117.784      0.876      0.035      0.023      0.300
 O4   N4 #9      C2    32   45   64    0     117.784      0.876      0.004      0.002      0.300
 O3   N4 #9      O4    32   45   32    0     125.917     -2.119      0.006     -0.010      0.300
 O4   N4 #9      O3    32   45   32    0     125.917     -2.119      0.004     -0.006      0.300
 N1   C3 #12     C2    39   63   64    0     104.712     -2.543      0.013     -0.034      0.422
 C2   C3 #12     N1    64   63   39    0     104.712     -2.543      0.003     -0.007      0.409
 N1   C3 #12     H2    39   63    5    0     122.808      1.681      0.013      0.035      0.654
 H2   C3 #12     N1     5   63   39    0     122.808      1.681      0.002      0.000      0.009
 C2   C3 #12     H2    64   63    5    0     132.480      0.759      0.003      0.002      0.370
 H2   C3 #12     C2     5   63   64    0     132.480      0.759      0.002      0.000      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0243


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   C3 #12        45 39 63 63         0.000       0.000      0.020
 N2   N1   C3   C1 #5         45 39 63 63         0.000       0.000      0.020
 C1   N1   C3   N2 #2         63 39 63 45         0.000       0.000      0.020
 N1   N2   O1   O2 #4         39 45 32 32         0.000       0.000      0.150
 N1   N2   O2   O1 #3         39 45 32 32         0.000       0.000      0.150
 O1   N2   O2   N1 #1         32 45 32 39         0.000       0.000      0.150
 N1   C1   H1   N3 #7         39 63  5 66         0.000       0.000      0.068
 N1   C1   N3   H1 #6         39 63 66  5         0.000       0.000      0.068
 H1   C1   N3   N1 #1          5 63 66 39         0.000       0.000      0.068
 N3   C2   N4   C3 #12        66 64 45 63         0.000       0.000      0.040
 N3   C2   C3   N4 #9         66 64 63 45         0.000       0.000      0.040
 N4   C2   C3   N3 #7         45 64 63 66         0.000       0.000      0.040
 C2   N4   O3   O4 #11        64 45 32 32         0.000       0.000      0.150
 C2   N4   O4   O3 #10        64 45 32 32         0.000       0.000      0.150
 O3   N4   O4   C2 #8         32 45 32 64         0.000       0.000      0.150
 N1   C3   C2   H2 #13        39 63 64  5         0.000       0.000      0.019
 N1   C3   H2   C2 #8         39 63  5 64         0.000       0.000      0.019
 C2   C3   H2   N1 #1         64 63  5 39         0.000       0.000      0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #5      N3 #7      C2       39  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #12     C2 #8      N3       39  63  64  66     0       0.001     0.000   0.000   7.000   0.000
 N1   C3 #12     C2 #8      N4       39  63  64  45     0    -180.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C1 #5      H1       45  39  63   5     0      -0.003     0.000   0.000   4.000   0.000
 N2   N1 #1      C1 #5      N3       45  39  63  66     0     179.999     0.000   0.000   4.000   0.000
 N2   N1 #1      C3 #12     C2       45  39  63  64     0    -179.999     0.000   0.000   4.000   0.000
 N2   N1 #1      C3 #12     H2       45  39  63   5     0       0.002     0.000   0.000   4.000   0.000
 O1   N2 #2      N1 #1      C1       32  45  39  63     0       0.002     0.000   0.000   6.000   0.000
 O1   N2 #2      N1 #1      C3       32  45  39  63     0     179.999     0.000   0.000   6.000   0.000
 O2   N2 #2      N1 #1      C1       32  45  39  63     0    -179.999     0.000   0.000   6.000   0.000
 O2   N2 #2      N1 #1      C3       32  45  39  63     0      -0.002     0.000   0.000   6.000   0.000
 C1   N1 #1      C3 #12     C2       63  39  63  64     0      -0.001     0.000   0.000   4.000   0.000
 C1   N1 #1      C3 #12     H2       63  39  63   5     0     179.999     0.000   0.000   4.000   0.000
 C1   N3 #7      C2 #8      N4       63  66  64  45     0    -180.000     0.000   0.000   7.000   0.000
 C1   N3 #7      C2 #8      C3       63  66  64  63     0       0.000     0.000   0.000   7.000   0.000
 H1   C1 #5      N1 #1      C3        5  63  39  63     0     180.000     0.000   0.000   4.000   0.000
 H1   C1 #5      N3 #7      C2        5  63  66  64     0    -179.999     0.000   0.000   7.000   0.000
 N3   C1 #5      N1 #1      C3       66  63  39  63     0       0.001     0.000   0.000   4.000   0.000
 N3   C2 #8      N4 #9      O3       66  64  45  32     0     180.000     0.000   0.000   1.800   0.000
 N3   C2 #8      N4 #9      O4       66  64  45  32     0      -0.001     0.000   0.000   1.800   0.000
 N3   C2 #8      C3 #12     H2       66  64  63   5     0    -180.000     0.000   0.000   7.000   0.000
 N4   C2 #8      C3 #12     H2       45  64  63   5     0       0.000     0.000   0.000   7.000   0.000
 O3   N4 #9      C2 #8      C3       32  45  64  63     0       0.001     0.000   0.000   1.800   0.000
 O4   N4 #9      C2 #8      C3       32  45  64  63     0    -180.000     0.000   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    84.280     8.784    18.746    -9.962    75.496     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      O1 #3       2.735    2.593    3.984   -1.391   -1.697  3.955  0.064 
 C1 #5      O2 #4       3.534   -0.007    0.261   -0.268   -1.319  3.955  0.064 
 H1 #6      N2 #2       2.804    0.332    0.647   -0.315   11.571  3.667  0.028 
 H1 #6      O1 #3       2.540    0.499    0.928   -0.429  -10.002  3.368  0.034 
 N3 #7      N2 #2       3.602   -0.053    0.158   -0.211  -34.083  3.850  0.068 
 N3 #7      O1 #3       4.027   -0.055    0.019   -0.074   23.941  3.620  0.074 
 C2 #8      N2 #2       3.584    0.041    0.381   -0.341   18.552  4.115  0.069 
 C2 #8      O1 #3       4.384   -0.049    0.017   -0.065  -11.924  3.955  0.064 
 C2 #8      O2 #4       4.074   -0.062    0.044   -0.106  -12.820  3.955  0.064 
 C2 #8      H1 #6       3.196    0.049    0.199   -0.150    3.524  3.793  0.025 
 N4 #9      N1 #1       3.601   -0.016    0.273   -0.289   30.106  4.006  0.072 
 N4 #9      C1 #5       3.524    0.085    0.464   -0.380    2.444  4.115  0.069 
 O3 #10     N1 #1       4.141   -0.059    0.025   -0.084  -18.920  3.823  0.071 
 O3 #10     C1 #5       4.416   -0.047    0.015   -0.062   -1.411  3.955  0.064 
 O3 #10     N3 #7       3.554   -0.074    0.094   -0.167   20.313  3.620  0.074 
 O4 #11     C1 #5       4.019   -0.063    0.052   -0.116   -1.549  3.955  0.064 
 O4 #11     N3 #7       2.747    0.986    1.872   -0.886   26.173  3.620  0.074 
 C3 #12     O1 #3       3.547   -0.012    0.250   -0.262   10.860  3.955  0.064 
 C3 #12     O2 #4       2.760    2.353    3.665   -1.313   13.900  3.955  0.064 
 C3 #12     H1 #6       3.253    0.029    0.162   -0.134   -3.412  3.793  0.025 
 C3 #12     O3 #10      2.835    1.750    2.858   -1.108   13.541  3.955  0.064 
 C3 #12     O4 #11      3.604   -0.030    0.206   -0.236   10.689  3.955  0.064 
 H2 #13     N2 #2       2.833    0.287    0.582   -0.295   11.455  3.667  0.028 
 H2 #13     O2 #4       2.582    0.396    0.782   -0.385   -9.839  3.368  0.034 
 H2 #13     C1 #5       3.251    0.029    0.163   -0.134    0.413  3.793  0.025 
 H2 #13     N3 #7       3.341   -0.034    0.037   -0.071   -6.228  3.368  0.034 
 H2 #13     N4 #9       3.010    0.102    0.302   -0.200   11.731  3.667  0.028 
 H2 #13     O3 #10      2.845    0.064    0.271   -0.206   -8.947  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KAVTEG

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
       PI PAIR ON O OR S           3
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           1
       PI PAIR ON O OR S          10
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    C1 #2         1    O1 #3         6    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    C6 #8         3
 O2 #9         7    O3 #10        6    C7 #11        1    O4 #12        6
 C8 #13        3    O5 #14        7    C9 #15        1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     C1 #2       CR     O1 #3       OR     C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     C6 #8       COO 
 O2 #9       O=CO   O3 #10      OC=O   C7 #11      CR     O4 #12      OC=O
 C8 #13      COO    O5 #14      O=CO   C9 #15      CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.640    C1 #2      0.550    O1 #3     -0.560    C2 #4      0.280
 C3 #5      0.000    C4 #6      0.270    C5 #7      0.061    C6 #8      0.659
 O2 #9     -0.570    O3 #10    -0.050    C7 #11     0.280    O4 #12    -0.430
 C8 #13     0.659    O5 #14    -0.570    C9 #15     0.061    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 O2 #9      0.000    O3 #10     0.000    C7 #11     0.000    O4 #12     0.000
 C8 #13     0.000    O5 #14     0.000    C9 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -0.39200
 
 Bond Stretching          1.14057
 Angle Bending            6.65367
 Out-of-Plane Bending     0.00101
 Stretch-Bend             0.34213
 Bond Torsion
     Rotatable Bonds     -0.47148
     Ring Bonds          -3.86440
     Total Torsion       -4.33588
 Nonbonded
     vdW Repulsion       42.53247
     vdW Attraction     -25.80080
     Net vdW             16.73166
 Electrostatic          -20.92516
 
     RMS gradient =  1.04E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2          8    1     0      1.458    1.451    0.007     0.017     5.084
 N1 #1      C4 #6          8    1     0      1.459    1.451    0.008     0.025     5.084
 N1 #1      O3 #10         8    6     0      1.466    1.450    0.016     0.091     5.059
 C1 #2      O1 #3          1    6     0      1.423    1.418    0.005     0.008     5.047
 C1 #2      H1 #16         1    5     0      1.097    1.093    0.004     0.006     4.766
 C1 #2      H2 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 O1 #3      C2 #4          6    1     0      1.433    1.418    0.015     0.074     5.047
 C2 #4      C3 #5          1    1     0      1.521    1.508    0.013     0.053     4.258
 C2 #4      C7 #11         1    1     0      1.535    1.508    0.027     0.208     4.258
 C2 #4      H3 #18         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      C4 #6          1    1     0      1.538    1.508    0.030     0.265     4.258
 C3 #5      H4 #19         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      H5 #20         1    5     0      1.098    1.093    0.005     0.009     4.766
 C4 #6      C5 #7          1    1     0      1.516    1.508    0.008     0.020     4.258
 C4 #6      H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #7      C6 #8          1    3     0      1.498    1.492    0.006     0.009     4.190
 C5 #7      H7 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #7      H8 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #8      O2 #9          3    7     0      1.221    1.222   -0.001     0.001    12.950
 C6 #8      O3 #10         3    6     0      1.373    1.355    0.018     0.129     5.801
 C7 #11     O4 #12         1    6     0      1.441    1.418    0.023     0.184     5.047
 C7 #11     H9 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #11     H10 #25        1    5     0      1.097    1.093    0.004     0.005     4.766
 O4 #12     C8 #13         6    3     0      1.360    1.355    0.005     0.008     5.801
 C8 #13     O5 #14         3    7     0      1.223    1.222    0.001     0.001    12.950
 C8 #13     C9 #15         3    1     0      1.498    1.492    0.006     0.009     4.190
 C9 #15     H11 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #15     H12 #27        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #15     H13 #28        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.1406


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1    8    1    0     113.276    107.018      6.258      0.895      1.090
 C1   N1 #1      O3     1    8    6    0     107.352    102.829      4.523      0.563      1.297
 C4   N1 #1      O3     1    8    6    0     102.892    102.829      0.063      0.000      1.297
 N1   C1 #2      O1     8    1    6    0     114.069    112.223      1.846      0.098      1.333
 N1   C1 #2      H1     8    1    5    0     109.850    110.297     -0.447      0.003      0.653
 N1   C1 #2      H2     8    1    5    0     109.695    110.297     -0.602      0.005      0.653
 O1   C1 #2      H1     6    1    5    0     109.093    108.577      0.516      0.005      0.781
 O1   C1 #2      H2     6    1    5    0     107.750    108.577     -0.827      0.012      0.781
 H1   C1 #2      H2     5    1    5    0     106.059    108.836     -2.777      0.089      0.516
 C1   O1 #3      C2     1    6    1    0     111.199    106.926      4.273      0.465      1.197
 O1   C2 #4      C3     6    1    1    0     107.221    108.133     -0.912      0.018      0.992
 O1   C2 #4      C7     6    1    1    0     108.657    108.133      0.524      0.006      0.992
 O1   C2 #4      H3     6    1    5    0     108.717    108.577      0.140      0.000      0.781
 C3   C2 #4      C7     1    1    1    0     111.055    109.608      1.447      0.039      0.851
 C3   C2 #4      H3     1    1    5    0     110.966    110.549      0.417      0.002      0.636
 C7   C2 #4      H3     1    1    5    0     110.124    110.549     -0.425      0.003      0.636
 C2   C3 #5      C4     1    1    1    0     110.129    109.608      0.521      0.005      0.851
 C2   C3 #5      H4     1    1    5    0     110.713    110.549      0.164      0.000      0.636
 C2   C3 #5      H5     1    1    5    0     108.957    110.549     -1.592      0.036      0.636
 C4   C3 #5      H4     1    1    5    0     109.795    110.549     -0.754      0.008      0.636
 C4   C3 #5      H5     1    1    5    0     110.246    110.549     -0.303      0.001      0.636
 H4   C3 #5      H5     5    1    5    0     106.947    108.836     -1.889      0.041      0.516
 N1   C4 #6      C3     8    1    1    0     114.714    108.290      6.424      0.671      0.777
 N1   C4 #6      C5     8    1    1    0     100.928    108.290     -7.362      0.971      0.777
 N1   C4 #6      H6     8    1    5    0     110.169    110.297     -0.128      0.000      0.653
 C3   C4 #6      C5     1    1    1    0     111.074    109.608      1.466      0.040      0.851
 C3   C4 #6      H6     1    1    5    0     109.040    110.549     -1.509      0.032      0.636
 C5   C4 #6      H6     1    1    5    0     110.717    110.549      0.168      0.000      0.636
 C4   C5 #7      C6     1    1    3    0     101.106    107.517     -6.411      0.731      0.777
 C4   C5 #7      H7     1    1    5    0     112.276    110.549      1.727      0.041      0.636
 C4   C5 #7      H8     1    1    5    0     112.661    110.549      2.112      0.061      0.636
 C6   C5 #7      H7     3    1    5    0     108.824    108.385      0.439      0.003      0.650
 C6   C5 #7      H8     3    1    5    0     110.886    108.385      2.501      0.088      0.650
 H7   C5 #7      H8     5    1    5    0     110.674    108.836      1.838      0.038      0.516
 C5   C6 #8      O2     1    3    7    0     125.789    124.410      1.379      0.039      0.938
 C5   C6 #8      O3     1    3    6    0     108.838    109.716     -0.878      0.018      1.043
 O2   C6 #8      O3     7    3    6    0     125.373    124.425      0.948      0.023      1.155
 N1   O3 #10     C6     8    6    3    0     107.097    105.872      1.225      0.054      1.648
 C2   C7 #11     O4     1    1    6    0     111.282    108.133      3.149      0.211      0.992
 C2   C7 #11     H9     1    1    5    0     110.222    110.549     -0.327      0.001      0.636
 C2   C7 #11     H10    1    1    5    0     111.809    110.549      1.260      0.022      0.636
 O4   C7 #11     H9     6    1    5    0     106.074    108.577     -2.503      0.109      0.781
 O4   C7 #11     H10    6    1    5    0     109.726    108.577      1.149      0.022      0.781
 H9   C7 #11     H10    5    1    5    0     107.500    108.836     -1.336      0.020      0.516
 C7   O4 #12     C8     1    6    3    0     115.381    108.055      7.326      1.031      0.923
 O4   C8 #13     O5     6    3    7    0     125.303    124.425      0.878      0.019      1.155
 O4   C8 #13     C9     6    3    1    0     110.127    109.716      0.411      0.004      1.043
 O5   C8 #13     C9     7    3    1    0     124.569    124.410      0.159      0.001      0.938
 C8   C9 #15     H11    3    1    5    0     109.343    108.385      0.958      0.013      0.650
 C8   C9 #15     H12    3    1    5    0     109.805    108.385      1.420      0.028      0.650
 C8   C9 #15     H13    3    1    5    0     109.842    108.385      1.457      0.030      0.650
 H11  C9 #15     H12    5    1    5    0     108.634    108.836     -0.202      0.000      0.516
 H11  C9 #15     H13    5    1    5    0     108.530    108.836     -0.306      0.001      0.516
 H12  C9 #15     H13    5    1    5    0     110.654    108.836      1.818      0.037      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.6537


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1    8    1    0     113.276      6.258      0.007      0.034      0.312
 C4   N1 #1      C1     1    8    1    0     113.276      6.258      0.008      0.041      0.312
 C1   N1 #1      O3     1    8    6    0     107.352      4.523      0.007      0.017      0.212
 O3   N1 #1      C1     6    8    1    0     107.352      4.523      0.016      0.065      0.354
 C4   N1 #1      O3     1    8    6    0     102.892      0.063      0.008      0.000      0.212
 O3   N1 #1      C4     6    8    1    0     102.892      0.063      0.016      0.001      0.354
 N1   C1 #2      O1     8    1    6    0     114.069      1.846      0.007      0.010      0.300
 O1   C1 #2      N1     6    1    8    0     114.069      1.846      0.005      0.006      0.300
 N1   C1 #2      H1     8    1    5    0     109.850     -0.447      0.007     -0.003      0.358
 H1   C1 #2      N1     5    1    8    0     109.850     -0.447      0.004      0.000      0.027
 N1   C1 #2      H2     8    1    5    0     109.695     -0.602      0.007     -0.004      0.358
 H2   C1 #2      N1     5    1    8    0     109.695     -0.602      0.003      0.000      0.027
 O1   C1 #2      H1     6    1    5    0     109.093      0.516      0.005      0.003      0.436
 H1   C1 #2      O1     5    1    6    0     109.093      0.516      0.004      0.000      0.013
 O1   C1 #2      H2     6    1    5    0     107.750     -0.827      0.005     -0.004      0.436
 H2   C1 #2      O1     5    1    6    0     107.750     -0.827      0.003      0.000      0.013
 H1   C1 #2      H2     5    1    5    0     106.059     -2.777      0.004     -0.003      0.115
 H2   C1 #2      H1     5    1    5    0     106.059     -2.777      0.003     -0.002      0.115
 C1   O1 #3      C2     1    6    1    0     111.199      4.273      0.005      0.015      0.309
 C2   O1 #3      C1     1    6    1    0     111.199      4.273      0.015      0.048      0.309
 O1   C2 #4      C3     6    1    1    0     107.221     -0.912      0.015     -0.014      0.417
 C3   C2 #4      O1     1    1    6    0     107.221     -0.912      0.013     -0.005      0.173
 O1   C2 #4      C7     6    1    1    0     108.657      0.524      0.015      0.008      0.417
 C7   C2 #4      O1     1    1    6    0     108.657      0.524      0.027      0.006      0.173
 O1   C2 #4      H3     6    1    5    0     108.717      0.140      0.015      0.002      0.436
 H3   C2 #4      O1     5    1    6    0     108.717      0.140      0.003      0.000      0.013
 C3   C2 #4      C7     1    1    1    0     111.055      1.447      0.013      0.010      0.206
 C7   C2 #4      C3     1    1    1    0     111.055      1.447      0.027      0.020      0.206
 C3   C2 #4      H3     1    1    5    0     110.966      0.417      0.013      0.003      0.227
 H3   C2 #4      C3     5    1    1    0     110.966      0.417      0.003      0.000      0.070
 C7   C2 #4      H3     1    1    5    0     110.124     -0.425      0.027     -0.006      0.227
 H3   C2 #4      C7     5    1    1    0     110.124     -0.425      0.003      0.000      0.070
 C2   C3 #5      C4     1    1    1    0     110.129      0.521      0.013      0.004      0.206
 C4   C3 #5      C2     1    1    1    0     110.129      0.521      0.030      0.008      0.206
 C2   C3 #5      H4     1    1    5    0     110.713      0.164      0.013      0.001      0.227
 H4   C3 #5      C2     5    1    1    0     110.713      0.164      0.003      0.000      0.070
 C2   C3 #5      H5     1    1    5    0     108.957     -1.592      0.013     -0.012      0.227
 H5   C3 #5      C2     5    1    1    0     108.957     -1.592      0.005     -0.001      0.070
 C4   C3 #5      H4     1    1    5    0     109.795     -0.754      0.030     -0.013      0.227
 H4   C3 #5      C4     5    1    1    0     109.795     -0.754      0.003      0.000      0.070
 C4   C3 #5      H5     1    1    5    0     110.246     -0.303      0.030     -0.005      0.227
 H5   C3 #5      C4     5    1    1    0     110.246     -0.303      0.005      0.000      0.070
 H4   C3 #5      H5     5    1    5    0     106.947     -1.889      0.003     -0.002      0.115
 H5   C3 #5      H4     5    1    5    0     106.947     -1.889      0.005     -0.003      0.115
 N1   C4 #6      C3     8    1    1    0     114.714      6.424      0.008      0.038      0.282
 C3   C4 #6      N1     1    1    8    0     114.714      6.424      0.030      0.066      0.136
 N1   C4 #6      C5     8    1    1    0     100.928     -7.362      0.008     -0.044      0.282
 C5   C4 #6      N1     1    1    8    0     100.928     -7.362      0.008     -0.020      0.136
 N1   C4 #6      H6     8    1    5    0     110.169     -0.128      0.008     -0.001      0.358
 H6   C4 #6      N1     5    1    8    0     110.169     -0.128      0.003      0.000      0.027
 C3   C4 #6      C5     1    1    1    0     111.074      1.466      0.030      0.023      0.206
 C5   C4 #6      C3     1    1    1    0     111.074      1.466      0.008      0.006      0.206
 C3   C4 #6      H6     1    1    5    0     109.040     -1.509      0.030     -0.026      0.227
 H6   C4 #6      C3     5    1    1    0     109.040     -1.509      0.003     -0.001      0.070
 C5   C4 #6      H6     1    1    5    0     110.717      0.168      0.008      0.001      0.227
 H6   C4 #6      C5     5    1    1    0     110.717      0.168      0.003      0.000      0.070
 C4   C5 #7      C6     1    1    3    0     101.106     -6.411      0.008     -0.027      0.211
 C6   C5 #7      C4     3    1    1    0     101.106     -6.411      0.006     -0.008      0.092
 C4   C5 #7      H7     1    1    5    0     112.276      1.727      0.008      0.008      0.227
 H7   C5 #7      C4     5    1    1    0     112.276      1.727      0.002      0.000      0.070
 C4   C5 #7      H8     1    1    5    0     112.661      2.112      0.008      0.010      0.227
 H8   C5 #7      C4     5    1    1    0     112.661      2.112      0.000      0.000      0.070
 C6   C5 #7      H7     3    1    5    0     108.824      0.439      0.006      0.001      0.157
 H7   C5 #7      C6     5    1    3    0     108.824      0.439      0.002      0.000      0.115
 C6   C5 #7      H8     3    1    5    0     110.886      2.501      0.006      0.006      0.157
 H8   C5 #7      C6     5    1    3    0     110.886      2.501      0.000      0.000      0.115
 H7   C5 #7      H8     5    1    5    0     110.674      1.838      0.002      0.001      0.115
 H8   C5 #7      H7     5    1    5    0     110.674      1.838      0.000      0.000      0.115
 C5   C6 #8      O2     1    3    7    0     125.789      1.379      0.006      0.003      0.154
 O2   C6 #8      C5     7    3    1    0     125.789      1.379     -0.001     -0.002      0.856
 C5   C6 #8      O3     1    3    6    0     108.838     -0.878      0.006     -0.004      0.338
 O3   C6 #8      C5     6    3    1    0     108.838     -0.878      0.018     -0.029      0.732
 O2   C6 #8      O3     7    3    6    0     125.373      0.948     -0.001     -0.001      0.578
 O3   C6 #8      O2     6    3    7    0     125.373      0.948      0.018      0.021      0.494
 N1   O3 #10     C6     8    6    3    0     107.097      1.225      0.016      0.015      0.300
 C6   O3 #10     N1     3    6    8    0     107.097      1.225      0.018      0.017      0.300
 C2   C7 #11     O4     1    1    6    0     111.282      3.149      0.027      0.037      0.173
 O4   C7 #11     C2     6    1    1    0     111.282      3.149      0.023      0.076      0.417
 C2   C7 #11     H9     1    1    5    0     110.222     -0.327      0.027     -0.005      0.227
 H9   C7 #11     C2     5    1    1    0     110.222     -0.327      0.003      0.000      0.070
 C2   C7 #11     H10    1    1    5    0     111.809      1.260      0.027      0.019      0.227
 H10  C7 #11     C2     5    1    1    0     111.809      1.260      0.004      0.001      0.070
 O4   C7 #11     H9     6    1    5    0     106.074     -2.503      0.023     -0.063      0.436
 H9   C7 #11     O4     5    1    6    0     106.074     -2.503      0.003      0.000      0.013
 O4   C7 #11     H10    6    1    5    0     109.726      1.149      0.023      0.029      0.436
 H10  C7 #11     O4     5    1    6    0     109.726      1.149      0.004      0.000      0.013
 H9   C7 #11     H10    5    1    5    0     107.500     -1.336      0.003     -0.001      0.115
 H10  C7 #11     H9     5    1    5    0     107.500     -1.336      0.004     -0.001      0.115
 C7   O4 #12     C8     1    6    3    0     115.381      7.326      0.023     -0.065     -0.153
 C8   O4 #12     C7     3    6    1    0     115.381      7.326      0.005      0.021      0.252
 O4   C8 #13     O5     6    3    7    0     125.303      0.878      0.005      0.005      0.494
 O5   C8 #13     O4     7    3    6    0     125.303      0.878      0.001      0.002      0.578
 O4   C8 #13     C9     6    3    1    0     110.127      0.411      0.005      0.003      0.732
 C9   C8 #13     O4     1    3    6    0     110.127      0.411      0.006      0.002      0.338
 O5   C8 #13     C9     7    3    1    0     124.569      0.159      0.001      0.000      0.856
 C9   C8 #13     O5     1    3    7    0     124.569      0.159      0.006      0.000      0.154
 C8   C9 #15     H11    3    1    5    0     109.343      0.958      0.006      0.002      0.157
 H11  C9 #15     C8     5    1    3    0     109.343      0.958      0.001      0.000      0.115
 C8   C9 #15     H12    3    1    5    0     109.805      1.420      0.006      0.003      0.157
 H12  C9 #15     C8     5    1    3    0     109.805      1.420      0.000      0.000      0.115
 C8   C9 #15     H13    3    1    5    0     109.842      1.457      0.006      0.003      0.157
 H13  C9 #15     C8     5    1    3    0     109.842      1.457      0.000      0.000      0.115
 H11  C9 #15     H12    5    1    5    0     108.634     -0.202      0.001      0.000      0.115
 H12  C9 #15     H11    5    1    5    0     108.634     -0.202      0.000      0.000      0.115
 H11  C9 #15     H13    5    1    5    0     108.530     -0.306      0.001      0.000      0.115
 H13  C9 #15     H11    5    1    5    0     108.530     -0.306      0.000      0.000      0.115
 H12  C9 #15     H13    5    1    5    0     110.654      1.818      0.000      0.000      0.115
 H13  C9 #15     H12    5    1    5    0     110.654      1.818      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3421


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   O3 #10         1  8  1  6        61.566       0.000      0.000
 C1   N1   O3   C4 #6          1  8  6  1       -57.813       0.000      0.000
 C4   N1   O3   C1 #2          1  8  6  1        55.965       0.000      0.000
 C5   C6   O2   O3 #10         1  3  7  6         0.000       0.000      0.141
 C5   C6   O3   O2 #9          1  3  6  7         0.000       0.000      0.141
 O2   C6   O3   C5 #7          7  3  6  1         0.000       0.000      0.141
 O4   C8   O5   C9 #15         6  3  7  1         0.346       0.000      0.141
 O4   C8   C9   O5 #14         6  3  1  7        -0.301       0.000      0.141
 O5   C8   C9   O4 #12         7  3  1  6         0.343       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0010


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      O1 #3      C2        8   1   6   1     0     -61.348     0.000   0.000   0.000   0.200
 N1   C4 #6      C3 #5      C2        8   1   1   1     0      45.398    -1.102  -1.420  -0.092   1.101
 N1   C4 #6      C3 #5      H4        8   1   1   5     0     167.557    -0.032  -0.744  -1.235   0.337
 N1   C4 #6      C3 #5      H5        8   1   1   5     0     -74.865    -1.571  -0.744  -1.235   0.337
 N1   C4 #6      C5 #7      C6        8   1   1   3     5      37.829     0.329   0.200  -0.800   1.500
 N1   C4 #6      C5 #7      H7        8   1   1   5     0     -78.003    -1.561  -0.744  -1.235   0.337
 N1   C4 #6      C5 #7      H8        8   1   1   5     0     156.232    -0.118  -0.744  -1.235   0.337
 N1   O3 #10     C6 #8      C5        8   6   3   1     5      -7.537     0.062   0.000   3.600   0.000
 N1   O3 #10     C6 #8      O2        8   6   3   7     0     172.459     0.100   0.700   6.500  -0.400
 C1   N1 #1      C4 #6      C3        1   8   1   1     0     -39.244    -0.002  -0.439   0.786   0.272
 C1   N1 #1      C4 #6      C5        1   8   1   1     0    -158.716     0.165  -0.439   0.786   0.272
 C1   N1 #1      C4 #6      H6        1   8   1   5     0      84.236     0.033   0.393  -0.385   0.562
 C1   N1 #1      O3 #10     C6        1   8   6   3     0     152.236    -0.408   0.900  -1.100  -0.500
 C1   O1 #3      C2 #4      C3        1   6   1   1     0      65.545     0.160  -0.681   0.755   0.755
 C1   O1 #3      C2 #4      C7        1   6   1   1     0    -174.346     0.022  -0.681   0.755   0.755
 C1   O1 #3      C2 #4      H3        1   6   1   5     0     -54.491     0.674   0.571   0.319   0.570
 O1   C1 #2      N1 #1      C4        6   1   8   1     0      46.361    -0.096   0.000  -0.300   0.500
 O1   C1 #2      N1 #1      O3        6   1   8   6     0     -66.523    -0.238   0.000  -0.300   0.500
 O1   C2 #4      C3 #5      C4        6   1   1   1     0     -56.782     0.701  -0.688   1.757   0.477
 O1   C2 #4      C3 #5      H4        6   1   1   5     0    -178.396     0.001  -0.654   1.072   0.279
 O1   C2 #4      C3 #5      H5        6   1   1   5     0      64.256     0.404  -0.654   1.072   0.279
 O1   C2 #4      C7 #11     O4        6   1   1   6     0      69.095     1.549   0.408   1.397   0.961
 O1   C2 #4      C7 #11     H9        6   1   1   5     0     -48.302     0.078  -0.654   1.072   0.279
 O1   C2 #4      C7 #11     H10       6   1   1   5     0    -167.811     0.068  -0.654   1.072   0.279
 C2   O1 #3      C1 #2      H1        1   6   1   5     0      61.893     0.670   0.571   0.319   0.570
 C2   O1 #3      C1 #2      H2        1   6   1   5     0     176.611     0.006   0.571   0.319   0.570
 C2   C3 #5      C4 #6      C5        1   1   1   1     0     159.039     0.181   0.103   0.681   0.332
 C2   C3 #5      C4 #6      H6        1   1   1   5     0     -78.683    -0.165   0.639  -0.630   0.264
 C2   C7 #11     O4 #12     C8        1   1   6   3     0      78.618    -0.257  -0.547   0.000   0.320
 C3   C2 #4      C7 #11     O4        1   1   1   6     0    -173.206     0.037  -0.688   1.757   0.477
 C3   C2 #4      C7 #11     H9        1   1   1   5     0      69.397    -0.104   0.639  -0.630   0.264
 C3   C2 #4      C7 #11     H10       1   1   1   5     0     -50.112     0.171   0.639  -0.630   0.264
 C3   C4 #6      N1 #1      O3        1   1   8   6     0      76.320     0.201  -0.608   0.339   1.496
 C3   C4 #6      C5 #7      C6        1   1   1   3     0     -84.225    -0.068   0.066  -0.156   0.143
 C3   C4 #6      C5 #7      H7        1   1   1   5     0     159.942     0.012   0.639  -0.630   0.264
 C3   C4 #6      C5 #7      H8        1   1   1   5     0      34.178     0.488   0.639  -0.630   0.264
 C4   N1 #1      C1 #2      H1        1   8   1   5     0     -76.468    -0.023   0.393  -0.385   0.562
 C4   N1 #1      C1 #2      H2        1   8   1   5     0     167.326     0.046   0.393  -0.385   0.562
 C4   N1 #1      O3 #10     C6        1   8   6   3     5      32.487     0.119   0.000   0.000   0.274
 C4   C3 #5      C2 #4      C7        1   1   1   1     0    -175.350     0.010   0.103   0.681   0.332
 C4   C3 #5      C2 #4      H3        1   1   1   5     0      61.809    -0.018   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      O2        1   1   3   7     0     160.912     0.112   0.825   0.139   0.325
 C4   C5 #7      C6 #8      O3        1   1   3   6     5     -19.092     0.000   0.000   0.000   0.000
 C5   C4 #6      N1 #1      O3        1   1   8   6     5     -43.153     0.054   0.000   0.000   0.297
 C5   C4 #6      C3 #5      H4        1   1   1   5     0     -78.802    -0.166   0.639  -0.630   0.264
 C5   C4 #6      C3 #5      H5        1   1   1   5     0      38.776     0.395   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      H6        3   1   1   5     0     154.474    -0.002  -0.256   0.058   0.000
 O2   C6 #8      C5 #7      H7        7   3   1   5     0     -80.726    -0.906   0.659  -1.407   0.308
 O2   C6 #8      C5 #7      H8        7   3   1   5     0      41.233     0.035   0.659  -1.407   0.308
 O3   N1 #1      C1 #2      H1        6   8   1   5     0     170.648     0.023   0.598  -0.158   0.399
 O3   N1 #1      C1 #2      H2        6   8   1   5     0      54.443     0.377   0.598  -0.158   0.399
 O3   N1 #1      C4 #6      H6        6   8   1   5     0    -160.201     0.097   0.598  -0.158   0.399
 O3   C6 #8      C5 #7      H7        6   3   1   5     0      99.270    -0.366   0.000  -0.624   0.330
 O3   C6 #8      C5 #7      H8        6   3   1   5     0    -138.771    -0.015   0.000  -0.624   0.330
 C7   C2 #4      C3 #5      H4        1   1   1   5     0      63.035    -0.034   0.639  -0.630   0.264
 C7   C2 #4      C3 #5      H5        1   1   1   5     0     -54.312     0.096   0.639  -0.630   0.264
 C7   O4 #12     C8 #13     O5        1   6   3   7     0      -0.736    -0.251   0.682   7.184  -0.935
 C7   O4 #12     C8 #13     C9        1   6   3   1     0     179.632     0.000  -1.244   5.482   0.365
 O4   C7 #11     C2 #4      H3        6   1   1   5     0     -49.881     0.108  -0.654   1.072   0.279
 O4   C8 #13     C9 #15     H11       6   3   1   5     0    -179.032     0.000   0.000  -0.624   0.330
 O4   C8 #13     C9 #15     H12       6   3   1   5     0      61.867    -0.484   0.000  -0.624   0.330
 O4   C8 #13     C9 #15     H13       6   3   1   5     0     -60.038    -0.468   0.000  -0.624   0.330
 C8   O4 #12     C7 #11     H9        3   6   1   5     0    -161.495    -0.051   0.572   0.000  -0.304
 C8   O4 #12     C7 #11     H10       3   6   1   5     0     -45.661     0.445   0.572   0.000  -0.304
 O5   C8 #13     C9 #15     H11       7   3   1   5     0       1.333     0.966   0.659  -1.407   0.308
 O5   C8 #13     C9 #15     H12       7   3   1   5     0    -117.768    -0.619   0.659  -1.407   0.308
 O5   C8 #13     C9 #15     H13       7   3   1   5     0     120.327    -0.577   0.659  -1.407   0.308
 H3   C2 #4      C3 #5      H4        5   1   1   5     0     -59.806    -0.822   0.284  -1.386   0.314
 H3   C2 #4      C3 #5      H5        5   1   1   5     0    -177.153    -0.002   0.284  -1.386   0.314
 H3   C2 #4      C7 #11     H9        5   1   1   5     0    -167.277    -0.030   0.284  -1.386   0.314
 H3   C2 #4      C7 #11     H10       5   1   1   5     0      73.214    -1.051   0.284  -1.386   0.314
 H4   C3 #5      C4 #6      H6        5   1   1   5     0      43.477    -0.356   0.284  -1.386   0.314
 H5   C3 #5      C4 #6      H6        5   1   1   5     0     161.055    -0.067   0.284  -1.386   0.314
 H6   C4 #6      C5 #7      H7        5   1   1   5     0      38.642    -0.199   0.284  -1.386   0.314
 H6   C4 #6      C5 #7      H8        5   1   1   5     0     -87.123    -1.100   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.3359


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.665    16.732    42.532   -25.801   -20.925    -0.471

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.877    1.738    2.883   -1.145  -15.247  3.984  0.070 
 C3 #5      C1 #2       2.832    1.768    2.909   -1.141    0.000  3.938  0.068 
 C4 #6      O1 #3       2.814    1.130    2.033   -0.904  -13.149  3.771  0.068 
 C5 #7      C1 #2       3.622   -0.040    0.193   -0.234    2.275  3.938  0.068 
 C5 #7      O1 #3       4.026   -0.059    0.029   -0.088   -2.783  3.771  0.068 
 C5 #7      C2 #4       3.823   -0.066    0.099   -0.165    1.098  3.938  0.068 
 C6 #8      C1 #2       3.493    0.015    0.322   -0.307   25.479  3.961  0.068 
 C6 #8      O1 #3       3.861   -0.066    0.055   -0.121  -31.337  3.799  0.067 
 C6 #8      C2 #4       4.118   -0.064    0.041   -0.105   14.703  3.961  0.068 
 C6 #8      C3 #5       3.058    0.706    1.431   -0.725    0.000  3.961  0.068 
 O2 #9      N1 #1       3.468   -0.032    0.214   -0.246   25.827  3.805  0.067 
 O2 #9      C3 #5       4.035   -0.056    0.025   -0.082    0.000  3.747  0.067 
 O2 #9      C4 #6       3.500   -0.051    0.157   -0.208  -10.798  3.747  0.067 
 O3 #10     O1 #3       2.885    0.356    0.951   -0.595    2.376  3.558  0.076 
 O3 #10     C2 #4       3.553   -0.056    0.144   -0.200   -1.290  3.771  0.068 
 O3 #10     C3 #5       2.992    0.463    1.072   -0.609    0.000  3.771  0.068 
 C7 #11     N1 #1       4.315   -0.058    0.025   -0.083  -13.633  3.984  0.070 
 C7 #11     C1 #2       3.695   -0.054    0.151   -0.205   10.240  3.938  0.068 
 C7 #11     C4 #6       3.877   -0.067    0.083   -0.150    4.794  3.938  0.068 
 O4 #12     C1 #2       4.196   -0.050    0.017   -0.067  -18.496  3.771  0.068 
 O4 #12     O1 #3       2.945    0.234    0.755   -0.521   20.022  3.558  0.076 
 O4 #12     C3 #5       3.793   -0.068    0.063   -0.131    0.000  3.771  0.068 
 C8 #13     O1 #3       3.819   -0.067    0.063   -0.130  -31.671  3.799  0.067 
 C8 #13     C2 #4       3.086    0.619    1.303   -0.684   14.656  3.961  0.068 
 C8 #13     C3 #5       4.385   -0.051    0.018   -0.070    0.000  3.961  0.068 
 O5 #14     C2 #4       3.148    0.144    0.557   -0.413  -16.574  3.747  0.067 
 O5 #14     C3 #5       4.178   -0.049    0.016   -0.065    0.000  3.747  0.067 
 O5 #14     C7 #11      2.701    1.689    2.793   -1.104  -14.448  3.747  0.067 
 C9 #15     C2 #4       4.385   -0.050    0.017   -0.067    1.279  3.938  0.068 
 C9 #15     C7 #11      3.680   -0.052    0.159   -0.211    1.140  3.938  0.068 
 H1 #16     C2 #4       2.616    0.648    1.090   -0.442    0.000  3.599  0.028 
 H1 #16     C3 #5       3.290   -0.014    0.086   -0.101    0.000  3.599  0.028 
 H1 #16     C4 #6       2.830    0.222    0.489   -0.267    0.000  3.599  0.028 
 H1 #16     O3 #10      3.319   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H2 #17     C2 #4       3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H2 #17     C3 #5       3.812   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H2 #17     C4 #6       3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H2 #17     C6 #8       3.874   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H2 #17     O3 #10      2.544    0.419    0.819   -0.400    0.000  3.325  0.035 
 H3 #18     N1 #1       3.164    0.026    0.170   -0.145    0.000  3.667  0.028 
 H3 #18     C1 #2       2.554    0.854    1.369   -0.515    0.000  3.599  0.028 
 H3 #18     C4 #6       2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H3 #18     O4 #12      2.648    0.227    0.536   -0.309    0.000  3.325  0.035 
 H3 #18     C8 #13      2.784    0.319    0.627   -0.308    0.000  3.633  0.027 
 H3 #18     O5 #14      2.609    0.237    0.556   -0.319    0.000  3.280  0.036 
 H3 #18     H1 #16      2.329    0.178    0.387   -0.209    0.000  2.970  0.022 
 H4 #19     N1 #1       3.441   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H4 #19     C1 #2       3.811   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H4 #19     O1 #3       3.343   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H4 #19     C5 #7       2.920    0.130    0.348   -0.218    0.000  3.599  0.028 
 H4 #19     C6 #8       3.787   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H4 #19     C7 #11      2.797    0.265    0.553   -0.288    0.000  3.599  0.028 
 H4 #19     H3 #18      2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H5 #20     N1 #1       2.915    0.183    0.429   -0.246    0.000  3.667  0.028 
 H5 #20     C1 #2       3.284   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H5 #20     O1 #3       2.649    0.225    0.534   -0.309    0.000  3.325  0.035 
 H5 #20     C5 #7       2.619    0.638    1.077   -0.439    0.000  3.599  0.028 
 H5 #20     C6 #8       2.728    0.422    0.773   -0.351    0.000  3.633  0.027 
 H5 #20     O2 #9       3.459   -0.033    0.018   -0.051    0.000  3.280  0.036 
 H5 #20     O3 #10      2.820    0.059    0.265   -0.206    0.000  3.325  0.035 
 H5 #20     C7 #11      2.701    0.433    0.792   -0.360    0.000  3.599  0.028 
 H5 #20     H3 #18      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #21     C1 #2       2.898    0.148    0.377   -0.229    0.000  3.599  0.028 
 H6 #21     O1 #3       3.417   -0.034    0.025   -0.059    0.000  3.325  0.035 
 H6 #21     C2 #4       2.896    0.151    0.381   -0.230    0.000  3.599  0.028 
 H6 #21     C6 #8       3.277   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H6 #21     O3 #10      3.249   -0.035    0.047   -0.082    0.000  3.325  0.035 
 H6 #21     H1 #16      2.876   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H6 #21     H3 #18      2.743   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H6 #21     H4 #19      2.393    0.113    0.288   -0.175    0.000  2.970  0.022 
 H6 #21     H5 #20      3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #22     N1 #1       2.711    0.519    0.911   -0.392    0.000  3.667  0.028 
 H7 #22     C3 #5       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7 #22     O2 #9       2.881    0.012    0.180   -0.168    0.000  3.280  0.036 
 H7 #22     O3 #10      2.908    0.016    0.185   -0.169    0.000  3.325  0.035 
 H7 #22     H6 #21      2.415    0.096    0.261   -0.165    0.000  2.970  0.022 
 H8 #23     N1 #1       3.258    0.001    0.120   -0.120    0.000  3.667  0.028 
 H8 #23     C3 #5       2.624    0.625    1.058   -0.434    0.000  3.599  0.028 
 H8 #23     O2 #9       2.696    0.129    0.387   -0.258    0.000  3.280  0.036 
 H8 #23     O3 #10      3.187   -0.033    0.060   -0.093    0.000  3.325  0.035 
 H8 #23     H4 #19      2.679   -0.006    0.078   -0.085    0.000  2.970  0.022 
 H8 #23     H5 #20      2.558    0.021    0.136   -0.114    0.000  2.970  0.022 
 H8 #23     H6 #21      2.715   -0.011    0.066   -0.078    0.000  2.970  0.022 
 H9 #24     O1 #3       2.582    0.337    0.701   -0.363    0.000  3.325  0.035 
 H9 #24     C3 #5       2.846    0.203    0.461   -0.258    0.000  3.599  0.028 
 H9 #24     C8 #13      3.238   -0.001    0.115   -0.116    0.000  3.633  0.027 
 H9 #24     H3 #18      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #24     H5 #20      2.587    0.013    0.118   -0.106    0.000  2.970  0.022 
 H10 #25    O1 #3       3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H10 #25    C3 #5       2.719    0.397    0.742   -0.345    0.000  3.599  0.028 
 H10 #25    C8 #13      2.556    0.919    1.451   -0.532    0.000  3.633  0.027 
 H10 #25    O5 #14      2.502    0.447    0.865   -0.418    0.000  3.280  0.036 
 H10 #25    H3 #18      2.621    0.004    0.101   -0.097    0.000  2.970  0.022 
 H10 #25    H4 #19      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H10 #25    H5 #20      2.930   -0.022    0.026   -0.047    0.000  2.970  0.022 
 H11 #26    O4 #12      3.278   -0.035    0.042   -0.077    0.000  3.325  0.035 
 H11 #26    O5 #14      2.554    0.332    0.699   -0.366    0.000  3.280  0.036 
 H12 #27    O4 #12      2.628    0.257    0.582   -0.325    0.000  3.325  0.035 
 H12 #27    O5 #14      3.098   -0.031    0.074   -0.105    0.000  3.280  0.036 
 H13 #28    O4 #12      2.614    0.279    0.615   -0.336    0.000  3.325  0.035 
 H13 #28    O5 #14      3.112   -0.032    0.070   -0.102    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KECSIU

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        16    F1 #3        11    F2 #4        11
 F3 #5        11    F4 #6        11    F5 #7        11    F6 #8        11
 F7 #9        11    F8 #10       11    C1 #11        2    C2 #12        2
 C3 #13        2    C4 #14        2    C5 #15        2    C6 #16        1
 C7 #17        2    C8 #18        3    C9 #19        1    C10 #20       1
 C11 #21       1    C12 #22       1    H1 #23        5    H2 #24        5
 H3 #25        5    H4 #26        5    H5 #27        5    H6 #28        5
 H7 #29        5    H8 #30        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S=C    F1 #3       F      F2 #4       F   
 F3 #5       F      F4 #6       F      F5 #7       F      F6 #8       F   
 F7 #9       F      F8 #10      F      C1 #11      C=C    C2 #12      C=C 
 C3 #13      C=C    C4 #14      C=C    C5 #15      C=C    C6 #16      CR  
 C7 #17      C=C    C8 #18      C=S    C9 #19      CR     C10 #20     CR  
 C11 #21     CR     C12 #22     CR     H1 #23      HC     H2 #24      HC  
 H3 #25      HC     H4 #26      HC     H5 #27      HC     H6 #28      HC  
 H7 #29      HC     H8 #30      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.202    S2 #2     -0.380    F1 #3     -0.340    F2 #4     -0.340
 F3 #5     -0.340    F4 #6     -0.340    F5 #7     -0.340    F6 #8     -0.340
 F7 #9     -0.340    F8 #10    -0.340    C1 #11     0.101    C2 #12    -0.150
 C3 #13    -0.138    C4 #14    -0.150    C5 #15    -0.037    C6 #16     0.138
 C7 #17    -0.136    C8 #18     0.305    C9 #19     0.741    C10 #20    0.680
 C11 #21    0.818    C12 #22    0.680    H1 #23     0.150    H2 #24     0.150
 H3 #25     0.000    H4 #26     0.000    H5 #27     0.000    H6 #28     0.150
 H7 #29     0.000    H8 #30     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    F1 #3      0.000    F2 #4      0.000
 F3 #5      0.000    F4 #6      0.000    F5 #7      0.000    F6 #8      0.000
 F7 #9      0.000    F8 #10     0.000    C1 #11     0.000    C2 #12     0.000
 C3 #13     0.000    C4 #14     0.000    C5 #15     0.000    C6 #16     0.000
 C7 #17     0.000    C8 #18     0.000    C9 #19     0.000    C10 #20    0.000
 C11 #21    0.000    C12 #22    0.000    H1 #23     0.000    H2 #24     0.000
 H3 #25     0.000    H4 #26     0.000    H5 #27     0.000    H6 #28     0.000
 H7 #29     0.000    H8 #30     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    141.51878
 
 Bond Stretching          3.10003
 Angle Bending            7.99601
 Out-of-Plane Bending     0.11206
 Stretch-Bend             0.49862
 Bond Torsion
     Rotatable Bonds      3.86562
     Ring Bonds           1.45684
     Total Torsion        5.32246
 Nonbonded
     vdW Repulsion       56.35082
     vdW Attraction     -33.76495
     Net vdW             22.58587
 Electrostatic          101.90373
 
     RMS gradient =  4.52E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #11        15    2     0      1.742    1.720    0.022     0.127     3.896
 S1 #1      C5 #15        15    2     0      1.749    1.720    0.029     0.216     3.896
 S2 #2      C8 #18        16    3     0      1.693    1.665    0.028     0.261     4.735
 F1 #3      C9 #19        11    1     0      1.369    1.360    0.009     0.037     6.011
 F2 #4      C9 #19        11    1     0      1.368    1.360    0.008     0.030     6.011
 F3 #5      C10 #20       11    1     0      1.362    1.360    0.002     0.001     6.011
 F4 #6      C10 #20       11    1     0      1.359    1.360   -0.001     0.000     6.011
 F5 #7      C11 #21       11    1     0      1.369    1.360    0.009     0.036     6.011
 F6 #8      C11 #21       11    1     0      1.375    1.360    0.015     0.093     6.011
 F7 #9      C12 #22       11    1     0      1.358    1.360   -0.002     0.002     6.011
 F8 #10     C12 #22       11    1     0      1.361    1.360    0.001     0.001     6.011
 C1 #11     C2 #12         2    2     1      1.454    1.430    0.024     0.217     5.310
 C1 #11     C7 #17         2    2     0      1.348    1.333    0.015     0.143     9.505
 C2 #12     C3 #13         2    2     0      1.342    1.333    0.009     0.053     9.505
 C2 #12     H1 #23         2    5     0      1.089    1.083    0.006     0.013     5.170
 C3 #13     C4 #14         2    2     1      1.446    1.430    0.016     0.097     5.310
 C3 #13     C6 #16         2    1     0      1.503    1.482    0.021     0.140     4.539
 C4 #14     C5 #15         2    2     0      1.346    1.333    0.013     0.116     9.505
 C4 #14     H2 #24         2    5     0      1.090    1.083    0.007     0.018     5.170
 C5 #15     C11 #21        2    1     0      1.524    1.482    0.042     0.537     4.539
 C6 #16     H3 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #16     H4 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #16     H5 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #17     C8 #18         2    3     1      1.499    1.468    0.031     0.306     4.565
 C7 #17     H6 #28         2    5     0      1.088    1.083    0.005     0.011     5.170
 C8 #18     C9 #19         3    1     0      1.528    1.492    0.036     0.368     4.190
 C9 #19     C10 #20        1    1     0      1.525    1.508    0.017     0.086     4.258
 C10 #20    H7 #29         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #21    C12 #22        1    1     0      1.533    1.508    0.025     0.186     4.258
 C12 #22    H8 #30         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.1000


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     2   15    2    0     103.216     95.108      8.108      1.950      1.434
 S1   C1 #11     C2    15    2    2    1     120.496    119.466      1.030      0.022      0.949
 S1   C1 #11     C7    15    2    2    0     121.183    121.553     -0.370      0.003      0.931
 C2   C1 #11     C7     2    2    2    1     118.227    121.550     -3.323      0.185      0.747
 C1   C2 #12     C3     2    2    2    1     125.186    121.550      3.636      0.211      0.747
 C1   C2 #12     H1     2    2    5    1     116.653    118.442     -1.789      0.033      0.463
 C3   C2 #12     H1     2    2    5    0     118.160    121.004     -2.844      0.097      0.535
 C2   C3 #13     C4     2    2    2    1     121.572    121.550      0.022      0.000      0.747
 C2   C3 #13     C6     2    2    1    0     122.121    122.141     -0.020      0.000      0.672
 C4   C3 #13     C6     2    2    1    1     116.297    116.929     -0.632      0.006      0.684
 C3   C4 #14     C5     2    2    2    1     125.375    121.550      3.825      0.233      0.747
 C3   C4 #14     H2     2    2    5    1     115.547    118.442     -2.895      0.087      0.463
 C5   C4 #14     H2     2    2    5    0     119.078    121.004     -1.926      0.044      0.535
 S1   C5 #15     C4    15    2    2    0     122.819    121.553      1.266      0.032      0.931
 S1   C5 #15     C11   15    2    1    0     116.724    119.465     -2.741      0.158      0.939
 C4   C5 #15     C11    2    2    1    0     120.443    122.141     -1.698      0.043      0.672
 C3   C6 #16     H3     2    1    5    0     112.030    110.292      1.738      0.041      0.632
 C3   C6 #16     H4     2    1    5    0     110.511    110.292      0.219      0.001      0.632
 C3   C6 #16     H5     2    1    5    0     110.596    110.292      0.304      0.001      0.632
 H3   C6 #16     H4     5    1    5    0     107.507    108.836     -1.329      0.020      0.516
 H3   C6 #16     H5     5    1    5    0     107.530    108.836     -1.306      0.019      0.516
 H4   C6 #16     H5     5    1    5    0     108.525    108.836     -0.311      0.001      0.516
 C1   C7 #17     C8     2    2    3    1     126.694    111.297     15.397      2.528      0.545
 C1   C7 #17     H6     2    2    5    0     120.661    121.004     -0.343      0.001      0.535
 C8   C7 #17     H6     3    2    5    1     112.607    117.291     -4.684      0.242      0.487
 S2   C8 #18     C7    16    3    2    1     122.885    124.850     -1.965      0.076      0.881
 S2   C8 #18     C9    16    3    1    0     120.790    119.986      0.804      0.013      0.949
 C7   C8 #18     C9     2    3    1    1     116.215    116.853     -0.638      0.010      1.106
 F1   C9 #19     F2    11    1   11    0     104.922    106.081     -1.159      0.049      1.638
 F1   C9 #19     C8    11    1    3    0     110.626    110.328      0.298      0.002      1.189
 F1   C9 #19     C10   11    1    1    0     109.710    108.313      1.397      0.052      1.225
 F2   C9 #19     C8    11    1    3    0     111.650    110.328      1.322      0.045      1.189
 F2   C9 #19     C10   11    1    1    0     109.270    108.313      0.957      0.024      1.225
 C8   C9 #19     C10    3    1    1    0     110.511    107.517      2.994      0.150      0.777
 F3   C10 #20    F4    11    1   11    0     105.862    106.081     -0.219      0.002      1.638
 F3   C10 #20    C9    11    1    1    0     110.511    108.313      2.198      0.128      1.225
 F3   C10 #20    H7    11    1    5    0     107.868    107.897     -0.029      0.000      0.875
 F4   C10 #20    C9    11    1    1    0     110.876    108.313      2.563      0.173      1.225
 F4   C10 #20    H7    11    1    5    0     108.731    107.897      0.834      0.013      0.875
 C9   C10 #20    H7     1    1    5    0     112.714    110.549      2.165      0.064      0.636
 F5   C11 #21    F6    11    1   11    0     103.998    106.081     -2.083      0.158      1.638
 F5   C11 #21    C5    11    1    2    0     110.980    110.419      0.561      0.008      1.192
 F5   C11 #21    C12   11    1    1    0     109.032    108.313      0.719      0.014      1.225
 F6   C11 #21    C5    11    1    2    0     110.369    110.419     -0.050      0.000      1.192
 F6   C11 #21    C12   11    1    1    0     107.457    108.313     -0.856      0.020      1.225
 C5   C11 #21    C12    2    1    1    0     114.433    109.445      4.988      0.387      0.736
 F7   C12 #22    F8    11    1   11    0     106.442    106.081      0.361      0.005      1.638
 F7   C12 #22    C11   11    1    1    0     112.422    108.313      4.109      0.440      1.225
 F7   C12 #22    H8    11    1    5    0     108.011    107.897      0.114      0.000      0.875
 F8   C12 #22    C11   11    1    1    0     111.091    108.313      2.778      0.203      1.225
 F8   C12 #22    H8    11    1    5    0     107.967    107.897      0.070      0.000      0.875
 C11  C12 #22    H8     1    1    5    0     110.696    110.549      0.147      0.000      0.636

     TOTAL ANGLE STRAIN ENERGY =     7.9960


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     2   15    2    0     103.216      8.108      0.022      0.133      0.300
 C5   S1 #1      C1     2   15    2    0     103.216      8.108      0.029      0.174      0.300
 S1   C1 #11     C2    15    2    2    1     120.496      1.030      0.022      0.028      0.500
 C2   C1 #11     S1     2    2   15    1     120.496      1.030      0.024      0.019      0.300
 S1   C1 #11     C7    15    2    2    0     121.183     -0.370      0.022     -0.010      0.500
 C7   C1 #11     S1     2    2   15    0     121.183     -0.370      0.015     -0.004      0.300
 C2   C1 #11     C7     2    2    2    1     118.227     -3.323      0.024     -0.051      0.250
 C7   C1 #11     C2     2    2    2    1     118.227     -3.323      0.015     -0.027      0.219
 C1   C2 #12     C3     2    2    2    1     125.186      3.636      0.024      0.056      0.250
 C3   C2 #12     C1     2    2    2    1     125.186      3.636      0.009      0.018      0.219
 C1   C2 #12     H1     2    2    5    1     116.653     -1.789      0.024     -0.029      0.267
 H1   C2 #12     C1     5    2    2    1     116.653     -1.789      0.006     -0.004      0.159
 C3   C2 #12     H1     2    2    5    0     118.160     -2.844      0.009     -0.013      0.207
 H1   C2 #12     C3     5    2    2    0     118.160     -2.844      0.006     -0.007      0.157
 C2   C3 #13     C4     2    2    2    1     121.572      0.022      0.009      0.000      0.219
 C4   C3 #13     C2     2    2    2    1     121.572      0.022      0.016      0.000      0.250
 C2   C3 #13     C6     2    2    1    0     122.121     -0.020      0.009      0.000      0.207
 C6   C3 #13     C2     1    2    2    0     122.121     -0.020      0.021      0.000      0.203
 C4   C3 #13     C6     2    2    1    2     116.297     -0.632      0.016     -0.007      0.269
 C6   C3 #13     C4     1    2    2    2     116.297     -0.632      0.021     -0.007      0.222
 C3   C4 #14     C5     2    2    2    1     125.375      3.825      0.016      0.039      0.250
 C5   C4 #14     C3     2    2    2    1     125.375      3.825      0.013      0.028      0.219
 C3   C4 #14     H2     2    2    5    1     115.547     -2.895      0.016     -0.031      0.267
 H2   C4 #14     C3     5    2    2    1     115.547     -2.895      0.007     -0.008      0.159
 C5   C4 #14     H2     2    2    5    0     119.078     -1.926      0.013     -0.013      0.207
 H2   C4 #14     C5     5    2    2    0     119.078     -1.926      0.007     -0.005      0.157
 S1   C5 #15     C4    15    2    2    0     122.819      1.266      0.029      0.045      0.500
 C4   C5 #15     S1     2    2   15    0     122.819      1.266      0.013      0.013      0.300
 S1   C5 #15     C11   15    2    1    0     116.724     -2.741      0.029     -0.098      0.500
 C11  C5 #15     S1     1    2   15    0     116.724     -2.741      0.042     -0.087      0.300
 C4   C5 #15     C11    2    2    1    0     120.443     -1.698      0.013     -0.012      0.207
 C11  C5 #15     C4     1    2    2    0     120.443     -1.698      0.042     -0.037      0.203
 C3   C6 #16     H3     2    1    5    0     112.030      1.738      0.021      0.022      0.234
 H3   C6 #16     C3     5    1    2    0     112.030      1.738      0.002      0.001      0.088
 C3   C6 #16     H4     2    1    5    0     110.511      0.219      0.021      0.003      0.234
 H4   C6 #16     C3     5    1    2    0     110.511      0.219      0.002      0.000      0.088
 C3   C6 #16     H5     2    1    5    0     110.596      0.304      0.021      0.004      0.234
 H5   C6 #16     C3     5    1    2    0     110.596      0.304      0.002      0.000      0.088
 H3   C6 #16     H4     5    1    5    0     107.507     -1.329      0.002     -0.001      0.115
 H4   C6 #16     H3     5    1    5    0     107.507     -1.329      0.002     -0.001      0.115
 H3   C6 #16     H5     5    1    5    0     107.530     -1.306      0.002     -0.001      0.115
 H5   C6 #16     H3     5    1    5    0     107.530     -1.306      0.002     -0.001      0.115
 H4   C6 #16     H5     5    1    5    0     108.525     -0.311      0.002      0.000      0.115
 H5   C6 #16     H4     5    1    5    0     108.525     -0.311      0.002      0.000      0.115
 C1   C7 #17     C8     2    2    3    2     126.694     15.397      0.015      0.088      0.155
 C8   C7 #17     C1     3    2    2    2     126.694     15.397      0.031      0.136      0.112
 C1   C7 #17     H6     2    2    5    0     120.661     -0.343      0.015     -0.003      0.207
 H6   C7 #17     C1     5    2    2    0     120.661     -0.343      0.005     -0.001      0.157
 C8   C7 #17     H6     3    2    5    1     112.607     -4.684      0.031     -0.098      0.264
 H6   C7 #17     C8     5    2    3    1     112.607     -4.684      0.005     -0.010      0.156
 S2   C8 #18     C7    16    3    2    1     122.885     -1.965      0.028     -0.070      0.500
 C7   C8 #18     S2     2    3   16    1     122.885     -1.965      0.031     -0.047      0.300
 S2   C8 #18     C9    16    3    1    0     120.790      0.804      0.028      0.029      0.500
 C9   C8 #18     S2     1    3   16    0     120.790      0.804      0.036      0.022      0.300
 C7   C8 #18     C9     2    3    1    2     116.215     -0.638      0.031     -0.021      0.409
 C9   C8 #18     C7     1    3    2    2     116.215     -0.638      0.036     -0.014      0.246
 F1   C9 #19     F2    11    1   11    0     104.922     -1.159      0.009     -0.016      0.586
 F2   C9 #19     F1    11    1   11    0     104.922     -1.159      0.008     -0.014      0.586
 F1   C9 #19     C8    11    1    3    0     110.626      0.298      0.009      0.002      0.300
 C8   C9 #19     F1     3    1   11    0     110.626      0.298      0.036      0.008      0.300
 F1   C9 #19     C10   11    1    1    0     109.710      1.397      0.009      0.021      0.633
 C10  C9 #19     F1     1    1   11    0     109.710      1.397      0.017      0.012      0.209
 F2   C9 #19     C8    11    1    3    0     111.650      1.322      0.008      0.008      0.300
 C8   C9 #19     F2     3    1   11    0     111.650      1.322      0.036      0.036      0.300
 F2   C9 #19     C10   11    1    1    0     109.270      0.957      0.008      0.013      0.633
 C10  C9 #19     F2     1    1   11    0     109.270      0.957      0.017      0.009      0.209
 C8   C9 #19     C10    3    1    1    0     110.511      2.994      0.036      0.025      0.092
 C10  C9 #19     C8     1    1    3    0     110.511      2.994      0.017      0.027      0.211
 F3   C10 #20    F4    11    1   11    0     105.862     -0.219      0.002     -0.001      0.586
 F4   C10 #20    F3    11    1   11    0     105.862     -0.219     -0.001      0.000      0.586
 F3   C10 #20    C9    11    1    1    0     110.511      2.198      0.002      0.005      0.633
 C9   C10 #20    F3     1    1   11    0     110.511      2.198      0.017      0.020      0.209
 F3   C10 #20    H7    11    1    5    0     107.868     -0.029      0.002      0.000      0.452
 H7   C10 #20    F3     5    1   11    0     107.868     -0.029      0.000      0.000      0.003
 F4   C10 #20    C9    11    1    1    0     110.876      2.563     -0.001     -0.004      0.633
 C9   C10 #20    F4     1    1   11    0     110.876      2.563      0.017      0.023      0.209
 F4   C10 #20    H7    11    1    5    0     108.731      0.834     -0.001     -0.001      0.452
 H7   C10 #20    F4     5    1   11    0     108.731      0.834      0.000      0.000      0.003
 C9   C10 #20    H7     1    1    5    0     112.714      2.165      0.017      0.021      0.227
 H7   C10 #20    C9     5    1    1    0     112.714      2.165      0.000      0.000      0.070
 F5   C11 #21    F6    11    1   11    0     103.998     -2.083      0.009     -0.028      0.586
 F6   C11 #21    F5    11    1   11    0     103.998     -2.083      0.015     -0.046      0.586
 F5   C11 #21    C5    11    1    2    0     110.980      0.561      0.009      0.004      0.300
 C5   C11 #21    F5     2    1   11    0     110.980      0.561      0.042      0.018      0.300
 F5   C11 #21    C12   11    1    1    0     109.032      0.719      0.009      0.010      0.633
 C12  C11 #21    F5     1    1   11    0     109.032      0.719      0.025      0.010      0.209
 F6   C11 #21    C5    11    1    2    0     110.369     -0.050      0.015     -0.001      0.300
 C5   C11 #21    F6     2    1   11    0     110.369     -0.050      0.042     -0.002      0.300
 F6   C11 #21    C12   11    1    1    0     107.457     -0.856      0.015     -0.020      0.633
 C12  C11 #21    F6     1    1   11    0     107.457     -0.856      0.025     -0.011      0.209
 C5   C11 #21    C12    2    1    1    0     114.433      4.988      0.042      0.104      0.197
 C12  C11 #21    C5     1    1    2    0     114.433      4.988      0.025      0.043      0.136
 F7   C12 #22    F8    11    1   11    0     106.442      0.361     -0.002     -0.001      0.586
 F8   C12 #22    F7    11    1   11    0     106.442      0.361      0.001      0.001      0.586
 F7   C12 #22    C11   11    1    1    0     112.422      4.109     -0.002     -0.015      0.633
 C11  C12 #22    F7     1    1   11    0     112.422      4.109      0.025      0.054      0.209
 F7   C12 #22    H8    11    1    5    0     108.011      0.114     -0.002      0.000      0.452
 H8   C12 #22    F7     5    1   11    0     108.011      0.114      0.001      0.000      0.003
 F8   C12 #22    C11   11    1    1    0     111.091      2.778      0.001      0.006      0.633
 C11  C12 #22    F8     1    1   11    0     111.091      2.778      0.025      0.037      0.209
 F8   C12 #22    H8    11    1    5    0     107.967      0.070      0.001      0.000      0.452
 H8   C12 #22    F8     5    1   11    0     107.967      0.070      0.001      0.000      0.003
 C11  C12 #22    H8     1    1    5    0     110.696      0.147      0.025      0.002      0.227
 H8   C12 #22    C11    5    1    1    0     110.696      0.147      0.001      0.000      0.070

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4986


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C7 #17        15  2  2  2        -3.075       0.004      0.020
 S1   C1   C7   C2 #12        15  2  2  2         3.097       0.004      0.020
 C2   C1   C7   S1 #1          2  2  2 15        -3.008       0.004      0.020
 C1   C2   C3   H1 #23         2  2  2  5         0.215       0.000      0.013
 C1   C2   H1   C3 #13         2  2  5  2        -0.196       0.000      0.013
 C3   C2   H1   C1 #11         2  2  5  2         0.199       0.000      0.013
 C2   C3   C4   C6 #16         2  2  2  1         1.014       0.001      0.027
 C2   C3   C6   C4 #14         2  2  1  2        -1.020       0.001      0.027
 C4   C3   C6   C2 #12         2  2  1  2         0.964       0.001      0.027
 C3   C4   C5   H2 #24         2  2  2  5         0.079       0.000      0.013
 C3   C4   H2   C5 #15         2  2  5  2        -0.072       0.000      0.013
 C5   C4   H2   C3 #13         2  2  5  2         0.074       0.000      0.013
 S1   C5   C4   C11 #21       15  2  2  1        -1.177       0.001      0.020
 S1   C5   C11  C4 #14        15  2  1  2         1.107       0.001      0.020
 C4   C5   C11  S1 #1          2  2  1 15        -1.147       0.001      0.020
 C1   C7   C8   H6 #28         2  2  3  5         2.055       0.001      0.012
 C1   C7   H6   C8 #18         2  2  5  3        -1.915       0.001      0.012
 C8   C7   H6   C1 #11         3  2  5  2         1.785       0.001      0.012
 S2   C8   C7   C9 #19        16  3  2  1         3.400       0.033      0.130
 S2   C8   C9   C7 #17        16  3  1  2        -3.324       0.031      0.130
 C7   C8   C9   S2 #2          2  3  1 16         3.182       0.029      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1121


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #11     C2 #12     C3       15   2   2   2     1      -9.285     0.047   0.000   1.800   0.000
 S1   C1 #11     C2 #12     H1       15   2   2   5     1     170.956     0.044   0.000   1.800   0.000
 S1   C1 #11     C7 #17     C8       15   2   2   3     0       1.971     0.014   0.000  12.000   0.000
 S1   C1 #11     C7 #17     H6       15   2   2   5     0    -175.640     0.069   0.000  12.000   0.000
 S1   C5 #15     C4 #14     C3       15   2   2   2     0      -0.551     0.001   0.000  12.000   0.000
 S1   C5 #15     C4 #14     H2       15   2   2   5     0     179.358     0.002   0.000  12.000   0.000
 S1   C5 #15     C11 #21    F5       15   2   1  11     0     -46.839     0.000   0.000   0.000   0.000
 S1   C5 #15     C11 #21    F6       15   2   1  11     0    -161.592     0.000   0.000   0.000   0.000
 S1   C5 #15     C11 #21    C12      15   2   1   1     0      77.066     0.000   0.000   0.000   0.000
 S2   C8 #18     C7 #17     C1       16   3   2   2     1      71.170     2.240   0.000   2.500   0.000
 S2   C8 #18     C7 #17     H6       16   3   2   5     1    -111.056     2.177   0.000   2.500   0.000
 S2   C8 #18     C9 #19     F1       16   3   1  11     0     152.035     0.222   0.000   0.400   0.300
 S2   C8 #18     C9 #19     F2       16   3   1  11     0      35.584     0.242   0.000   0.400   0.300
 S2   C8 #18     C9 #19     C10      16   3   1   1     0     -86.259     0.519   0.000   0.400   0.300
 F1   C9 #19     C8 #18     C7       11   1   3   2     2     -24.260     0.311   0.000   0.500   0.350
 F1   C9 #19     C10 #20    F3       11   1   1  11     0     -57.089    -0.673  -0.387  -0.543   1.405
 F1   C9 #19     C10 #20    F4       11   1   1  11     0      59.976    -0.697  -0.387  -0.543   1.405
 F1   C9 #19     C10 #20    H7       11   1   1   5     0    -177.869     0.002   0.000   0.516   0.291
 F2   C9 #19     C8 #18     C7       11   1   3   2     2    -140.711     0.457   0.000   0.500   0.350
 F2   C9 #19     C10 #20    F3       11   1   1  11     0      57.431    -0.677  -0.387  -0.543   1.405
 F2   C9 #19     C10 #20    F4       11   1   1  11     0     174.495     0.023  -0.387  -0.543   1.405
 F2   C9 #19     C10 #20    H7       11   1   1   5     0     -63.349     0.414   0.000   0.516   0.291
 F3   C10 #20    C9 #19     C8       11   1   1   3     0    -179.334     0.000   0.000   0.000   0.300
 F4   C10 #20    C9 #19     C8       11   1   1   3     0     -62.269     0.001   0.000   0.000   0.300
 F5   C11 #21    C5 #15     C4       11   1   2   2     0     131.877    -0.589   0.000   0.000  -0.650
 F5   C11 #21    C12 #22    F7       11   1   1  11     0      63.442    -0.703  -0.387  -0.543   1.405
 F5   C11 #21    C12 #22    F8       11   1   1  11     0    -177.393     0.005  -0.387  -0.543   1.405
 F5   C11 #21    C12 #22    H8       11   1   1   5     0     -57.451     0.368   0.000   0.516   0.291
 F6   C11 #21    C5 #15     C4       11   1   2   2     0      17.124    -0.528   0.000   0.000  -0.650
 F6   C11 #21    C12 #22    F7       11   1   1  11     0     175.572     0.015  -0.387  -0.543   1.405
 F6   C11 #21    C12 #22    F8       11   1   1  11     0     -65.264    -0.696  -0.387  -0.543   1.405
 F6   C11 #21    C12 #22    H8       11   1   1   5     0      54.679     0.349   0.000   0.516   0.291
 F7   C12 #22    C11 #21    C5       11   1   1   2     0     -61.498     0.000   0.000   0.000   0.300
 F8   C12 #22    C11 #21    C5       11   1   1   2     0      57.667     0.001   0.000   0.000   0.300
 C1   S1 #1      C5 #15     C4        2  15   2   2     0      -8.011     0.028   0.000   1.423   0.000
 C1   S1 #1      C5 #15     C11       2  15   2   1     0     170.672     0.037   0.000   1.423   0.000
 C1   C2 #12     C3 #13     C4        2   2   2   2     0      -1.242     0.006   0.000  12.000   0.000
 C1   C2 #12     C3 #13     C6        2   2   2   1     0     179.956     0.000   0.000  12.000   0.000
 C1   C7 #17     C8 #18     C9        2   2   3   1     1    -112.620     0.754  -0.325   1.553  -0.487
 C2   C1 #11     S1 #1      C5        2   2  15   2     2      12.369     0.065   0.000   1.423   0.000
 C2   C1 #11     C7 #17     C8        2   2   2   3     0     178.455     0.009   0.000  12.000   0.000
 C2   C1 #11     C7 #17     H6        2   2   2   5     0       0.844     0.003   0.000  12.000   0.000
 C2   C3 #13     C4 #14     C5        2   2   2   2     1       6.670     0.966   0.094   1.621   0.877
 C2   C3 #13     C4 #14     H2        2   2   2   5     1    -173.242    -0.006   0.317   1.421  -0.870
 C2   C3 #13     C6 #16     H3        2   2   1   5     0      -0.913    -0.034   0.501  -0.410  -0.535
 C2   C3 #13     C6 #16     H4        2   2   1   5     0    -120.771    -0.715   0.501  -0.410  -0.535
 C2   C3 #13     C6 #16     H5        2   2   1   5     0     119.032    -0.719   0.501  -0.410  -0.535
 C3   C2 #12     C1 #11     C7        2   2   2   2     1     174.206     0.037   0.094   1.621   0.877
 C3   C4 #14     C5 #15     C11       2   2   2   1     0    -179.186     0.002   0.000  12.000   0.000
 C4   C3 #13     C2 #12     H1        2   2   2   5     0     178.515     0.008   0.000  12.000   0.000
 C4   C3 #13     C6 #16     H3        2   2   1   5     2    -179.775     0.000   0.000   0.000   0.055
 C4   C3 #13     C6 #16     H4        2   2   1   5     2      60.367     0.000   0.000   0.000   0.055
 C4   C3 #13     C6 #16     H5        2   2   1   5     2     -59.830     0.000   0.000   0.000   0.055
 C4   C5 #15     C11 #21    C12       2   2   1   1     0    -104.218    -0.457  -0.494   0.274  -0.630
 C5   S1 #1      C1 #11     C7        2  15   2   2     0    -171.226     0.033   0.000   1.423   0.000
 C5   C4 #14     C3 #13     C6        2   2   2   1     1    -174.461     0.012  -0.418   2.089  -0.310
 C5   C11 #21    C12 #22    H8        2   1   1   5     0     177.609     0.000   0.321  -0.411   0.144
 C6   C3 #13     C2 #12     H1        1   2   2   5     0      -0.288     0.000   0.000  12.000   0.000
 C6   C3 #13     C4 #14     H2        1   2   2   5     1       5.626     0.695   0.412   2.120   0.269
 C7   C1 #11     C2 #12     H1        2   2   2   5     1      -5.554    -0.522   0.317   1.421  -0.870
 C7   C8 #18     C9 #19     C10       2   3   1   1     2      97.446     0.733   0.000   0.500   0.350
 C8   C9 #19     C10 #20    H7        3   1   1   5     0      59.886    -0.149  -0.256   0.058   0.000
 C9   C8 #18     C7 #17     H6        1   3   2   5     1      65.154     1.573   0.213   1.728  -0.042
 C11  C5 #15     C4 #14     H2        1   2   2   5     0       0.723     0.002   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.3225


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   128.355    22.586    56.351   -33.765   101.904     3.866

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.680    1.176    3.197   -2.021    6.833  4.529  0.263 
 F1 #3      S2 #2       3.916   -0.055    0.146   -0.201    8.114  4.163  0.067 
 F2 #4      S2 #2       3.022    1.572    2.639   -1.066   10.474  4.163  0.067 
 F3 #5      S2 #2       4.727   -0.046    0.013   -0.058    8.982  4.163  0.067 
 F3 #5      F1 #3       2.752   -0.048    0.229   -0.277   10.276  2.992  0.080 
 F3 #5      F2 #4       2.746   -0.046    0.235   -0.280   10.296  2.992  0.080 
 F4 #6      S1 #1       3.313    0.161    0.649   -0.488    6.781  3.933  0.080 
 F4 #6      S2 #2       4.134   -0.067    0.073   -0.141   10.254  4.163  0.067 
 F4 #6      F1 #3       2.783   -0.058    0.200   -0.257   10.164  2.992  0.080 
 F5 #7      S1 #1       3.031    0.858    1.724   -0.866    5.552  3.933  0.080 
 F6 #8      S1 #1       3.962   -0.080    0.073   -0.152    4.263  3.933  0.080 
 F7 #9      S1 #1       3.182    0.390    1.023   -0.634    7.057  3.933  0.080 
 F7 #9      F5 #7       2.835   -0.069    0.159   -0.228    9.980  2.992  0.080 
 F8 #10     S1 #1       4.034   -0.078    0.058   -0.135    5.584  3.933  0.080 
 F8 #10     F6 #8       2.806   -0.064    0.180   -0.244   10.082  2.992  0.080 
 C1 #11     S2 #2       3.549    0.830    1.954   -1.125   -2.656  4.459  0.128 
 C1 #11     F1 #3       3.795   -0.045    0.045   -0.089   -2.965  3.797  0.045 
 C1 #11     F4 #6       3.463   -0.021    0.141   -0.162   -3.246  3.797  0.045 
 C2 #12     S2 #2       4.880   -0.102    0.040   -0.141    3.840  4.459  0.128 
 C3 #13     S1 #1       3.145    2.751    4.733   -1.982    2.176  4.286  0.134 
 C3 #13     F6 #8       4.142   -0.036    0.014   -0.050    3.722  3.797  0.045 
 C4 #14     F5 #7       3.498   -0.027    0.125   -0.152    3.580  3.797  0.045 
 C4 #14     F6 #8       2.713    1.258    2.041   -0.783    4.598  3.797  0.045 
 C4 #14     F7 #9       4.126   -0.037    0.015   -0.052    4.056  3.797  0.045 
 C4 #14     F8 #10      3.418   -0.011    0.166   -0.177    4.884  3.797  0.045 
 C4 #14     C1 #11      2.938    2.376    3.726   -1.350   -1.263  4.193  0.068 
 C5 #15     S2 #2       5.247   -0.072    0.015   -0.088    0.886  4.459  0.128 
 C5 #15     F7 #9       3.005    0.318    0.724   -0.407    1.031  3.797  0.045 
 C5 #15     F8 #10      2.949    0.427    0.886   -0.459    1.050  3.797  0.045 
 C5 #15     C2 #12      2.931    2.432    3.800   -1.368    0.466  4.193  0.068 
 C6 #16     S1 #1       4.642   -0.096    0.033   -0.129   -1.976  4.180  0.128 
 C6 #16     C1 #11      3.865   -0.058    0.130   -0.188    0.888  4.075  0.067 
 C6 #16     C5 #15      3.785   -0.047    0.168   -0.215   -0.334  4.075  0.067 
 C7 #17     F1 #3       2.730    1.168    1.920   -0.752    4.130  3.797  0.045 
 C7 #17     F2 #4       3.653   -0.042    0.073   -0.115    3.101  3.797  0.045 
 C7 #17     F4 #6       3.263    0.048    0.287   -0.239    4.621  3.797  0.045 
 C7 #17     C3 #13      3.662    0.034    0.361   -0.327    1.257  4.193  0.068 
 C7 #17     C4 #14      4.276   -0.067    0.053   -0.119    1.561  4.193  0.068 
 C7 #17     C5 #15      4.021   -0.063    0.115   -0.178    0.309  4.193  0.068 
 C8 #18     S1 #1       3.159    1.929    3.561   -1.632   -4.775  4.198  0.129 
 C8 #18     F3 #5       3.710   -0.049    0.039   -0.089   -6.860  3.638  0.050 
 C8 #18     F4 #6       2.906    0.307    0.740   -0.433   -8.725  3.638  0.050 
 C8 #18     C2 #12      3.842   -0.053    0.149   -0.203   -2.924  4.095  0.067 
 C9 #19     S1 #1       4.154   -0.128    0.139   -0.267  -11.824  4.180  0.128 
 C9 #19     C1 #11      3.615    0.004    0.295   -0.290    5.086  4.075  0.067 
 C10 #20    S1 #1       4.028   -0.121    0.205   -0.326  -11.185  4.180  0.128 
 C10 #20    S2 #2       3.531    0.594    1.541   -0.946  -17.972  4.372  0.118 
 C10 #20    C1 #11      4.048   -0.067    0.072   -0.139    5.566  4.075  0.067 
 C10 #20    C7 #17      3.431    0.136    0.543   -0.407   -6.597  4.075  0.067 
 C11 #21    C1 #11      4.160   -0.065    0.051   -0.116    4.889  4.075  0.067 
 C11 #21    C2 #12      4.451   -0.053    0.021   -0.075   -9.054  4.075  0.067 
 C11 #21    C3 #13      3.867   -0.058    0.129   -0.187   -7.190  4.075  0.067 
 C12 #22    S1 #1       3.476    0.355    1.204   -0.849   -9.702  4.180  0.128 
 C12 #22    C4 #14      3.487    0.084    0.450   -0.367   -7.182  4.075  0.067 
 H1 #23     S1 #1       3.752   -0.040    0.080   -0.120   -1.985  3.929  0.044 
 H1 #23     C4 #14      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H1 #23     C5 #15      4.018   -0.022    0.012   -0.034   -0.456  3.793  0.025 
 H1 #23     C6 #16      2.673    0.495    0.880   -0.385    1.896  3.599  0.028 
 H1 #23     C7 #17      2.591    1.122    1.696   -0.574   -1.918  3.793  0.025 
 H2 #24     S1 #1       3.720   -0.038    0.089   -0.127   -2.002  3.929  0.044 
 H2 #24     F6 #8       2.335    0.335    0.725   -0.390   -7.101  2.981  0.040 
 H2 #24     C1 #11      4.018   -0.022    0.012   -0.034    1.237  3.793  0.025 
 H2 #24     C2 #12      3.371    0.000    0.106   -0.106   -1.638  3.793  0.025 
 H2 #24     C6 #16      2.610    0.664    1.112   -0.448    1.941  3.599  0.028 
 H2 #24     C11 #21     2.673    0.496    0.881   -0.385   11.226  3.599  0.028 
 H2 #24     C12 #22     3.606   -0.028    0.027   -0.055    9.266  3.599  0.028 
 H3 #25     C2 #12      2.630    0.961    1.483   -0.522    0.000  3.793  0.025 
 H3 #25     C4 #14      3.445   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H3 #25     H1 #23      2.345    0.160    0.360   -0.200    0.000  2.970  0.022 
 H4 #26     C2 #12      3.209    0.044    0.190   -0.146    0.000  3.793  0.025 
 H4 #26     C4 #14      2.794    0.481    0.836   -0.355    0.000  3.793  0.025 
 H4 #26     C5 #15      4.058   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H4 #26     H2 #24      2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H5 #27     C2 #12      3.201    0.047    0.196   -0.148    0.000  3.793  0.025 
 H5 #27     C4 #14      2.792    0.487    0.844   -0.357    0.000  3.793  0.025 
 H5 #27     H2 #24      2.600    0.009    0.112   -0.103    0.000  2.970  0.022 
 H6 #28     S1 #1       3.707   -0.037    0.093   -0.130   -2.008  3.929  0.044 
 H6 #28     S2 #2       3.480    0.091    0.333   -0.242   -4.022  4.159  0.038 
 H6 #28     F1 #3       2.615    0.014    0.202   -0.187   -6.354  2.981  0.040 
 H6 #28     C2 #12      2.614    1.027    1.571   -0.543   -2.104  3.793  0.025 
 H6 #28     C3 #13      3.953   -0.023    0.014   -0.038   -1.720  3.793  0.025 
 H6 #28     C9 #19      2.908    0.140    0.364   -0.224    9.359  3.599  0.028 
 H6 #28     H1 #23      2.324    0.183    0.395   -0.211    3.147  2.970  0.022 
 H7 #29     S1 #1       4.042   -0.043    0.031   -0.074    0.000  3.929  0.044 
 H7 #29     S2 #2       3.278    0.289    0.645   -0.356    0.000  4.159  0.038 
 H7 #29     F2 #4       2.697   -0.014    0.140   -0.154    0.000  2.981  0.040 
 H7 #29     C7 #17      3.919   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H7 #29     C8 #18      2.789    0.310    0.615   -0.304    0.000  3.633  0.027 
 H8 #30     F5 #7       2.626    0.010    0.192   -0.183    0.000  2.981  0.040 
 H8 #30     F6 #8       2.580    0.033    0.237   -0.205    0.000  2.981  0.040 
 H8 #30     C5 #15      3.509   -0.016    0.065   -0.082    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KECSUG

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    N3 #4        66
 C2 #5        63    C3 #6         1    C4 #7         1    C5 #8         1
 CL1 #9       12    CL2 #10      12    CL3 #11      12    CL4 #12      12
 CL5 #13      12    CL6 #14      12    CL7 #15      12    CL8 #16      12
 CL9 #17      12
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    N3 #4       N5B 
 C2 #5       C5A    C3 #6       CR     C4 #7       CR     C5 #8       CR  
 CL1 #9      CL     CL2 #10     CL     CL3 #11     CL     CL4 #12     CL  
 CL5 #13     CL     CL6 #14     CL     CL7 #15     CL     CL8 #16     CL  
 CL9 #17     CL  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.314    N2 #2     -0.707    C1 #3      0.335    N3 #4     -0.565
 C2 #5      0.310    C3 #6      0.836    C4 #7      0.870    C5 #8      1.051
 CL1 #9    -0.290    CL2 #10   -0.290    CL3 #11   -0.290    CL4 #12   -0.290
 CL5 #13   -0.290    CL6 #14   -0.290    CL7 #15   -0.290    CL8 #16   -0.290
 CL9 #17   -0.124
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    N3 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 CL1 #9     0.000    CL2 #10    0.000    CL3 #11    0.000    CL4 #12    0.000
 CL5 #13    0.000    CL6 #14    0.000    CL7 #15    0.000    CL8 #16    0.000
 CL9 #17    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    146.47715
 
 Bond Stretching          6.44418
 Angle Bending            9.35471
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.17224
 Bond Torsion
     Rotatable Bonds      0.03436
     Ring Bonds           0.00000
     Total Torsion        0.03436
 Nonbonded
     vdW Repulsion       45.66475
     vdW Attraction     -33.61830
     Net vdW             12.04645
 Electrostatic          119.76969
 
     RMS gradient =  1.73E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.359    1.339    0.020     0.149     5.513
 N1 #1      C2 #5         39   63     0      1.367    1.364    0.003     0.004     6.301
 N1 #1      C3 #6         39    1     0      1.471    1.445    0.026     0.286     6.114
 N2 #2      C1 #3         65   64     0      1.352    1.335    0.017     0.158     8.258
 C1 #3      N3 #4         64   66     0      1.379    1.369    0.010     0.030     4.456
 C1 #3      C5 #8         64    1     0      1.526    1.469    0.057     0.954     4.518
 N3 #4      C2 #5         66   63     0      1.307    1.313   -0.006     0.024     8.326
 C2 #5      CL9 #17       63   12     0      1.698    1.718   -0.020     0.107     3.413
 C3 #6      C4 #7          1    1     0      1.579    1.508    0.071     1.349     4.258
 C3 #6      CL4 #12        1   12     0      1.839    1.773    0.066     0.816     2.974
 C3 #6      CL5 #13        1   12     0      1.839    1.773    0.066     0.816     2.974
 C4 #7      CL1 #9         1   12     0      1.839    1.773    0.066     0.813     2.974
 C4 #7      CL2 #10        1   12     0      1.817    1.773    0.044     0.383     2.974
 C4 #7      CL3 #11        1   12     0      1.817    1.773    0.044     0.383     2.974
 C5 #8      CL6 #14        1   12     0      1.790    1.773    0.017     0.062     2.974
 C5 #8      CL7 #15        1   12     0      1.788    1.773    0.015     0.047     2.974
 C5 #8      CL8 #16        1   12     0      1.790    1.773    0.017     0.062     2.974

      TOTAL BOND STRAIN ENERGY =     6.4442


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     108.703    112.087     -3.384      0.330      1.284
 N2   N1 #1      C3    65   39    1    0     121.494    118.049      3.445      0.282      1.111
 C2   N1 #1      C3    63   39    1    0     129.804    123.380      6.424      0.738      0.854
 N1   N2 #2      C1    39   65   64    0     103.628    101.550      2.078      0.162      1.738
 N2   C1 #3      N3    65   64   66    0     112.697    115.369     -2.672      0.168      1.055
 N2   C1 #3      C5    65   64    1    0     123.602    120.640      2.962      0.181      0.963
 N3   C1 #3      C5    66   64    1    0     123.701    120.685      3.016      0.186      0.952
 C1   N3 #4      C2    64   66   63    0     103.935    103.779      0.156      0.001      1.206
 N1   C2 #5      N3    39   63   66    0     111.036    110.865      0.171      0.001      1.012
 N1   C2 #5      CL9   39   63   12    0     124.523    114.439     10.084      2.302      1.111
 N3   C2 #5      CL9   66   63   12    0     124.441    122.280      2.161      0.099      0.980
 N1   C3 #6      C4    39    1    1    0     114.269    109.170      5.099      0.510      0.927
 N1   C3 #6      CL4   39    1   12    0     109.122    110.359     -1.237      0.039      1.150
 N1   C3 #6      CL5   39    1   12    0     109.122    110.359     -1.237      0.039      1.150
 C4   C3 #6      CL4    1    1   12    0     109.098    108.679      0.419      0.004      1.056
 C4   C3 #6      CL5    1    1   12    0     109.098    108.679      0.419      0.004      1.056
 CL4  C3 #6      CL5   12    1   12    0     105.788    110.422     -4.634      0.533      1.096
 C3   C4 #7      CL1    1    1   12    0     111.775    108.679      3.096      0.217      1.056
 C3   C4 #7      CL2    1    1   12    0     113.746    108.679      5.067      0.573      1.056
 C3   C4 #7      CL3    1    1   12    0     113.745    108.679      5.066      0.573      1.056
 CL1  C4 #7      CL2   12    1   12    0     104.378    110.422     -6.044      0.915      1.096
 CL1  C4 #7      CL3   12    1   12    0     104.378    110.422     -6.044      0.915      1.096
 CL2  C4 #7      CL3   12    1   12    0     107.994    110.422     -2.428      0.144      1.096
 C1   C5 #8      CL6   64    1   12    0     109.182    108.338      0.844      0.017      1.093
 C1   C5 #8      CL7   64    1   12    0     111.531    108.338      3.193      0.239      1.093
 C1   C5 #8      CL8   64    1   12    0     109.182    108.338      0.844      0.017      1.093
 CL6  C5 #8      CL7   12    1   12    0     108.662    110.422     -1.760      0.075      1.096
 CL6  C5 #8      CL8   12    1   12    0     109.600    110.422     -0.822      0.016      1.096
 CL7  C5 #8      CL8   12    1   12    0     108.662    110.422     -1.760      0.075      1.096

     TOTAL ANGLE STRAIN ENERGY =     9.3547


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     108.703     -3.384      0.020     -0.085      0.506
 C2   N1 #1      N2    63   39   65    0     108.703     -3.384      0.003     -0.019      0.741
 N2   N1 #1      C3    65   39    1    0     121.494      3.445      0.020      0.051      0.300
 C3   N1 #1      N2     1   39   65    0     121.494      3.445      0.026      0.068      0.300
 C2   N1 #1      C3    63   39    1    0     129.804      6.424      0.003      0.025      0.500
 C3   N1 #1      C2     1   39   63    0     129.804      6.424      0.026      0.132      0.313
 N1   N2 #2      C1    39   65   64    0     103.628      2.078      0.020      0.054      0.528
 C1   N2 #2      N1    64   65   39    0     103.628      2.078      0.017      0.056      0.644
 N2   C1 #3      N3    65   64   66    0     112.697     -2.672      0.017     -0.045      0.406
 N3   C1 #3      N2    66   64   65    0     112.697     -2.672      0.010     -0.004      0.066
 N2   C1 #3      C5    65   64    1    0     123.602      2.962      0.017      0.037      0.300
 C5   C1 #3      N2     1   64   65    0     123.602      2.962      0.057      0.128      0.300
 N3   C1 #3      C5    66   64    1    0     123.701      3.016      0.010      0.022      0.300
 C5   C1 #3      N3     1   64   66    0     123.701      3.016      0.057      0.130      0.300
 C1   N3 #4      C2    64   66   63    0     103.935      0.156      0.010     -0.001     -0.173
 C2   N3 #4      C1    63   66   64    0     103.935      0.156     -0.006     -0.001      0.213
 N1   C2 #5      N3    39   63   66    0     111.036      0.171      0.003      0.001      0.436
 N3   C2 #5      N1    66   63   39    0     111.036      0.171     -0.006     -0.001      0.525
 N1   C2 #5      CL9   39   63   12    0     124.523     10.084      0.003      0.023      0.300
 CL9  C2 #5      N1    12   63   39    0     124.523     10.084     -0.020     -0.259      0.500
 N3   C2 #5      CL9   66   63   12    0     124.441      2.161     -0.006     -0.010      0.300
 CL9  C2 #5      N3    12   63   66    0     124.441      2.161     -0.020     -0.056      0.500
 N1   C3 #6      C4    39    1    1    0     114.269      5.099      0.026      0.200      0.595
 C4   C3 #6      N1     1    1   39    0     114.269      5.099      0.071      0.131      0.144
 N1   C3 #6      CL4   39    1   12    0     109.122     -1.237      0.026     -0.024      0.300
 CL4  C3 #6      N1    12    1   39    0     109.122     -1.237      0.066     -0.102      0.500
 N1   C3 #6      CL5   39    1   12    0     109.122     -1.237      0.026     -0.024      0.300
 CL5  C3 #6      N1    12    1   39    0     109.122     -1.237      0.066     -0.102      0.500
 C4   C3 #6      CL4    1    1   12    0     109.098      0.419      0.071      0.013      0.176
 CL4  C3 #6      C4    12    1    1    0     109.098      0.419      0.066      0.027      0.386
 C4   C3 #6      CL5    1    1   12    0     109.098      0.419      0.071      0.013      0.176
 CL5  C3 #6      C4    12    1    1    0     109.098      0.419      0.066      0.027      0.386
 CL4  C3 #6      CL5   12    1   12    0     105.788     -4.634      0.066     -0.390      0.508
 CL5  C3 #6      CL4   12    1   12    0     105.788     -4.634      0.066     -0.390      0.508
 C3   C4 #7      CL1    1    1   12    0     111.775      3.096      0.071      0.097      0.176
 CL1  C4 #7      C3    12    1    1    0     111.775      3.096      0.066      0.197      0.386
 C3   C4 #7      CL2    1    1   12    0     113.746      5.067      0.071      0.159      0.176
 CL2  C4 #7      C3    12    1    1    0     113.746      5.067      0.044      0.217      0.386
 C3   C4 #7      CL3    1    1   12    0     113.745      5.066      0.071      0.159      0.176
 CL3  C4 #7      C3    12    1    1    0     113.745      5.066      0.044      0.217      0.386
 CL1  C4 #7      CL2   12    1   12    0     104.378     -6.044      0.066     -0.507      0.508
 CL2  C4 #7      CL1   12    1   12    0     104.378     -6.044      0.044     -0.341      0.508
 CL1  C4 #7      CL3   12    1   12    0     104.378     -6.044      0.066     -0.507      0.508
 CL3  C4 #7      CL1   12    1   12    0     104.378     -6.044      0.044     -0.341      0.508
 CL2  C4 #7      CL3   12    1   12    0     107.994     -2.428      0.044     -0.137      0.508
 CL3  C4 #7      CL2   12    1   12    0     107.994     -2.428      0.044     -0.137      0.508
 C1   C5 #8      CL6   64    1   12    0     109.182      0.844      0.057      0.036      0.300
 CL6  C5 #8      C1    12    1   64    0     109.182      0.844      0.017      0.018      0.500
 C1   C5 #8      CL7   64    1   12    0     111.531      3.193      0.057      0.138      0.300
 CL7  C5 #8      C1    12    1   64    0     111.531      3.193      0.015      0.060      0.500
 C1   C5 #8      CL8   64    1   12    0     109.182      0.844      0.057      0.036      0.300
 CL8  C5 #8      C1    12    1   64    0     109.182      0.844      0.017      0.018      0.500
 CL6  C5 #8      CL7   12    1   12    0     108.662     -1.760      0.017     -0.039      0.508
 CL7  C5 #8      CL6   12    1   12    0     108.662     -1.760      0.015     -0.034      0.508
 CL6  C5 #8      CL8   12    1   12    0     109.600     -0.822      0.017     -0.018      0.508
 CL8  C5 #8      CL6   12    1   12    0     109.600     -0.822      0.017     -0.018      0.508
 CL7  C5 #8      CL8   12    1   12    0     108.662     -1.760      0.015     -0.034      0.508
 CL8  C5 #8      CL7   12    1   12    0     108.662     -1.760      0.017     -0.039      0.508

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1722


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C2   C3 #6         65 39 63  1         0.000       0.000      0.020
 N2   N1   C3   C2 #5         65 39  1 63         0.000       0.000      0.020
 C2   N1   C3   N2 #2         63 39  1 65         0.000       0.000      0.020
 N2   C1   N3   C5 #8         65 64 66  1         0.000       0.000      0.040
 N2   C1   C5   N3 #4         65 64  1 66         0.000       0.000      0.040
 N3   C1   C5   N2 #2         66 64  1 65         0.000       0.000      0.040
 N1   C2   N3   CL9 #17       39 63 66 12         0.000       0.000      0.050
 N1   C2   CL9  N3 #4         39 63 12 66         0.000       0.000      0.050
 N3   C2   CL9  N1 #1         66 63 12 39         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      N3       39  65  64  66     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #2      C1 #3      C5       39  65  64   1     0     180.000     0.000   0.000   7.000   0.000
 N1   C2 #5      N3 #4      C1       39  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #6      C4 #7      CL1      39   1   1  12     0     180.000     0.000   0.000   0.000   0.300
 N1   C3 #6      C4 #7      CL2      39   1   1  12     0      62.104     0.001   0.000   0.000   0.300
 N1   C3 #6      C4 #7      CL3      39   1   1  12     0     -62.105     0.001   0.000   0.000   0.300
 N2   N1 #1      C2 #5      N3       65  39  63  66     0       0.000     0.000   0.000   4.000   0.000
 N2   N1 #1      C2 #5      CL9      65  39  63  12     0    -180.000     0.000   0.000   4.000   0.000
 N2   N1 #1      C3 #6      C4       65  39   1   1     0       0.000     0.000   0.000   0.000   0.000
 N2   N1 #1      C3 #6      CL4      65  39   1  12     0     122.425     0.000   0.000   0.000   0.000
 N2   N1 #1      C3 #6      CL5      65  39   1  12     0    -122.424     0.000   0.000   0.000   0.000
 N2   C1 #3      N3 #4      C2       65  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 N2   C1 #3      C5 #8      CL6      65  64   1  12     0     -59.903     0.000   0.000   0.000   0.000
 N2   C1 #3      C5 #8      CL7      65  64   1  12     0    -180.000     0.000   0.000   0.000   0.000
 N2   C1 #3      C5 #8      CL8      65  64   1  12     0      59.903     0.000   0.000   0.000   0.000
 C1   N2 #2      N1 #1      C2       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C1   N2 #2      N1 #1      C3       64  65  39   1     0     180.000     0.000   0.000   4.000   0.000
 C1   N3 #4      C2 #5      CL9      64  66  63  12     0     180.000     0.000   0.000   7.000   0.000
 N3   C1 #3      C5 #8      CL6      66  64   1  12     0     120.096     0.000   0.000   0.000   0.000
 N3   C1 #3      C5 #8      CL7      66  64   1  12     0       0.000     0.000   0.000   0.000   0.000
 N3   C1 #3      C5 #8      CL8      66  64   1  12     0    -120.097     0.000   0.000   0.000   0.000
 N3   C2 #5      N1 #1      C3       66  63  39   1     0    -180.000     0.000   0.000   4.000   0.000
 C2   N1 #1      C3 #6      C4       63  39   1   1     0     180.000     0.000   0.000  -0.080  -0.056
 C2   N1 #1      C3 #6      CL4      63  39   1  12     0     -57.576     0.000   0.000   0.000   0.000
 C2   N1 #1      C3 #6      CL5      63  39   1  12     0      57.575     0.000   0.000   0.000   0.000
 C2   N3 #4      C1 #3      C5       63  66  64   1     0    -180.000     0.000   0.000   7.000   0.000
 C3   N1 #1      C2 #5      CL9       1  39  63  12     0       0.001     0.000   0.000   4.000   0.000
 CL1  C4 #7      C3 #6      CL4      12   1   1  12     0      57.562     0.004   0.000   0.000   0.893
 CL1  C4 #7      C3 #6      CL5      12   1   1  12     0     -57.562     0.004   0.000   0.000   0.893
 CL2  C4 #7      C3 #6      CL4      12   1   1  12     0     -60.333     0.000   0.000   0.000   0.893
 CL2  C4 #7      C3 #6      CL5      12   1   1  12     0    -175.458     0.013   0.000   0.000   0.893
 CL3  C4 #7      C3 #6      CL4      12   1   1  12     0     175.457     0.013   0.000   0.000   0.893
 CL3  C4 #7      C3 #6      CL5      12   1   1  12     0      60.333     0.000   0.000   0.000   0.893

   TOTAL TORSION STRAIN ENERGY =     0.0344


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   131.851    12.046    45.665   -33.618   119.770     0.034

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      C1 #3       3.546    0.041    0.370   -0.329   19.385  4.075  0.067 
 C3 #6      N3 #4       3.638   -0.063    0.115   -0.177  -31.895  3.795  0.067 
 C4 #7      N2 #2       2.844    1.618    2.720   -1.102  -52.919  3.914  0.070 
 C4 #7      C1 #3       4.175   -0.065    0.049   -0.114   22.908  4.075  0.067 
 C4 #7      C2 #5       3.895   -0.061    0.118   -0.179   17.054  4.075  0.067 
 C5 #8      N1 #1       3.612   -0.033    0.221   -0.255   22.442  3.961  0.070 
 C5 #8      C2 #5       3.591    0.016    0.319   -0.303   22.323  4.075  0.067 
 CL1 #9     N1 #1       4.184   -0.134    0.089   -0.223   -5.356  4.038  0.141 
 CL1 #9     N2 #2       4.671   -0.082    0.018   -0.100   14.416  3.995  0.139 
 CL2 #10    N1 #1       3.313    0.520    1.537   -1.017   -6.743  4.038  0.141 
 CL2 #10    N2 #2       3.104    1.328    2.762   -1.434   21.584  3.995  0.139 
 CL2 #10    C1 #3       4.329   -0.127    0.077   -0.204   -7.367  4.142  0.136 
 CL2 #10    C2 #5       4.576   -0.105    0.037   -0.142   -6.464  4.142  0.136 
 CL3 #11    N1 #1       3.313    0.520    1.537   -1.017   -6.743  4.038  0.141 
 CL3 #11    N2 #2       3.104    1.328    2.763   -1.434   21.584  3.995  0.139 
 CL3 #11    C1 #3       4.329   -0.127    0.077   -0.204   -7.367  4.142  0.136 
 CL3 #11    C2 #5       4.576   -0.105    0.037   -0.142   -6.464  4.142  0.136 
 CL4 #12    N2 #2       3.777   -0.119    0.283   -0.402   13.339  3.995  0.139 
 CL4 #12    C1 #3       4.639   -0.098    0.031   -0.130   -6.880  4.142  0.136 
 CL4 #12    N3 #4       4.446   -0.086    0.023   -0.109   12.109  3.888  0.131 
 CL4 #12    C2 #5       3.295    0.892    2.095   -1.203   -6.704  4.142  0.136 
 CL4 #12    CL1 #9      3.309    1.337    3.521   -2.184    6.236  4.089  0.276 
 CL4 #12    CL2 #10     3.378    0.887    2.800   -1.913    6.111  4.089  0.276 
 CL4 #12    CL3 #11     4.476   -0.220    0.085   -0.305    4.628  4.089  0.276 
 CL5 #13    N2 #2       3.777   -0.119    0.283   -0.402   13.339  3.995  0.139 
 CL5 #13    C1 #3       4.639   -0.098    0.031   -0.130   -6.880  4.142  0.136 
 CL5 #13    N3 #4       4.446   -0.086    0.023   -0.109   12.109  3.888  0.131 
 CL5 #13    C2 #5       3.295    0.892    2.095   -1.203   -6.704  4.142  0.136 
 CL5 #13    CL1 #9      3.309    1.337    3.521   -2.184    6.236  4.089  0.276 
 CL5 #13    CL2 #10     4.476   -0.220    0.085   -0.305    4.628  4.089  0.276 
 CL5 #13    CL3 #11     3.378    0.887    2.800   -1.913    6.111  4.089  0.276 
 CL6 #14    N1 #1       4.394   -0.115    0.047   -0.162   -6.804  4.038  0.141 
 CL6 #14    N2 #2       3.227    0.700    1.817   -1.116   15.579  3.995  0.139 
 CL6 #14    N3 #4       3.796   -0.129    0.178   -0.307   10.615  3.888  0.131 
 CL6 #14    C2 #5       4.630   -0.099    0.032   -0.131   -6.389  4.142  0.136 
 CL6 #14    CL2 #10     4.843   -0.152    0.030   -0.181    5.708  4.089  0.276 
 CL7 #15    N1 #1       4.807   -0.075    0.014   -0.089   -6.226  4.038  0.141 
 CL7 #15    N2 #2       4.046   -0.138    0.119   -0.257   12.464  3.995  0.139 
 CL7 #15    N3 #4       2.992    1.434    2.868   -1.434   13.420  3.888  0.131 
 CL7 #15    C2 #5       4.286   -0.130    0.088   -0.218   -6.896  4.142  0.136 
 CL8 #16    N1 #1       4.394   -0.115    0.047   -0.162   -6.804  4.038  0.141 
 CL8 #16    N2 #2       3.227    0.700    1.817   -1.116   15.579  3.995  0.139 
 CL8 #16    N3 #4       3.796   -0.129    0.178   -0.307   10.615  3.888  0.131 
 CL8 #16    C2 #5       4.630   -0.099    0.032   -0.131   -6.389  4.142  0.136 
 CL8 #16    CL3 #11     4.843   -0.152    0.030   -0.181    5.708  4.089  0.276 
 CL9 #17    N2 #2       3.854   -0.133    0.220   -0.353    5.591  3.995  0.139 
 CL9 #17    C1 #3       3.775   -0.064    0.436   -0.500   -2.705  4.142  0.136 
 CL9 #17    C3 #6       3.282    0.548    1.558   -1.010   -7.745  4.017  0.136 
 CL9 #17    C4 #7       4.842   -0.068    0.012   -0.080   -7.323  4.017  0.136 
 CL9 #17    CL4 #12     3.380    0.873    2.777   -1.904    3.481  4.089  0.276 
 CL9 #17    CL5 #13     3.380    0.873    2.777   -1.904    3.481  4.089  0.276 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KEDYAT

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          14
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    C2 #3        64    C3 #4        64
 C4 #5        63    O1 #6         6    C5 #7         1    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 C4A #13      63    S1A #14      44    C3A #15      64    C1A #16      63
 C2A #17      64    H5A #18       5    H4A #19       5    O1A #20       6
 C5A #21       1    H1A #22       5    H2A #23       5    H3A #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    C2 #3       C5B    C3 #4       C5B 
 C4 #5       C5A    O1 #6       OC=C   C5 #7       CR     H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 C4A #13     C5A    S1A #14     STHI   C3A #15     C5B    C1A #16     C5A 
 C2A #17     C5B    H5A #18     HC     H4A #19     HC     O1A #20     OC=C
 C5A #21     CR     H1A #22     HC     H2A #23     HC     H3A #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2     -0.110    C2 #3      0.062    C3 #4     -0.150
 C4 #5      0.040    O1 #6     -0.342    C5 #7      0.280    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.150    H5 #12     0.150
 C4A #13    0.040    S1A #14   -0.080    C3A #15   -0.150    C1A #16   -0.110
 C2A #17    0.062    H5A #18    0.150    H4A #19    0.150    O1A #20   -0.342
 C5A #21    0.280    H1A #22    0.000    H2A #23    0.000    H3A #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    O1 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 C4A #13    0.000    S1A #14    0.000    C3A #15    0.000    C1A #16    0.000
 C2A #17    0.000    H5A #18    0.000    H4A #19    0.000    O1A #20    0.000
 C5A #21    0.000    H1A #22    0.000    H2A #23    0.000    H3A #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     14.65953
 
 Bond Stretching          0.90056
 Angle Bending           13.15820
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.08104
 Bond Torsion
     Rotatable Bonds      0.00257
     Ring Bonds           0.00000
     Total Torsion        0.00257
 Nonbonded
     vdW Repulsion       35.20061
     vdW Attraction     -19.84779
     Net vdW             15.35282
 Electrostatic          -14.83565
 
     RMS gradient =  2.66E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.710    1.717   -0.007     0.014     3.589
 S1 #1      C4 #5         44   63     0      1.722    1.717    0.005     0.005     3.589
 C1 #2      C2 #3         63   64     0      1.376    1.377   -0.001     0.001     7.118
 C1 #2      H4 #11        63    5     0      1.080    1.080    0.000     0.000     5.531
 C2 #3      C3 #4         64   64     0      1.425    1.418    0.007     0.014     4.313
 C2 #3      O1 #6         64    6     0      1.358    1.345    0.013     0.080     6.664
 C3 #4      C4 #5         64   63     0      1.385    1.377    0.008     0.036     7.118
 C3 #4      H5 #12        64    5     0      1.083    1.080    0.003     0.003     5.506
 C4 #5      C4A #13       63   63     1      1.451    1.412    0.039     0.578     5.729
 O1 #6      C5 #7          6    1     0      1.422    1.418    0.004     0.004     5.047
 C5 #7      H1 #8          1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #7      H2 #9          1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #7      H3 #10         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4A #13    S1A #14       63   44     0      1.722    1.717    0.005     0.005     3.589
 C4A #13    C3A #15       63   64     0      1.385    1.377    0.008     0.036     7.118
 S1A #14    C1A #16       44   63     0      1.710    1.717   -0.007     0.014     3.589
 C3A #15    C2A #17       64   64     0      1.425    1.418    0.007     0.014     4.313
 C3A #15    H5A #18       64    5     0      1.083    1.080    0.003     0.003     5.506
 C1A #16    C2A #17       63   64     0      1.376    1.377   -0.001     0.001     7.118
 C1A #16    H4A #19       63    5     0      1.080    1.080    0.000     0.000     5.531
 C2A #17    O1A #20       64    6     0      1.358    1.345    0.013     0.080     6.664
 O1A #20    C5A #21        6    1     0      1.422    1.418    0.004     0.004     5.047
 C5A #21    H1A #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5A #21    H2A #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5A #21    H3A #24        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     0.9006


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.790     88.495      4.295      0.770      1.962
 S1   C1 #2      C2    44   63   64    0     111.976    108.480      3.496      0.223      0.853
 S1   C1 #2      H4    44   63    5    0     118.833    126.141     -7.308      0.484      0.393
 C2   C1 #2      H4    64   63    5    0     129.191    131.721     -2.530      0.082      0.577
 C1   C2 #3      C3    63   64   64    0     111.621    108.239      3.382      0.212      0.866
 C1   C2 #3      O1    63   64    6    0     127.266    120.985      6.281      0.920      1.112
 C3   C2 #3      O1    64   64    6    0     121.113    123.922     -2.809      0.184      1.043
 C2   C3 #4      C4    64   64   63    0     113.530    108.239      5.291      0.512      0.866
 C2   C3 #4      H5    64   64    5    0     122.633    127.405     -4.772      0.282      0.546
 C4   C3 #4      H5    63   64    5    0     123.837    126.170     -2.333      0.061      0.501
 S1   C4 #5      C3    44   63   64    0     110.083    108.480      1.603      0.048      0.853
 S1   C4 #5      C4A   44   63   63    1     121.714    123.341     -1.627      0.052      0.894
 C3   C4 #5      C4A   64   63   63    1     128.203    129.499     -1.296      0.029      0.776
 C2   O1 #6      C5    64    6    1    0     115.619    106.848      8.771      2.394      1.512
 O1   C5 #7      H1     6    1    5    0     111.208    108.577      2.631      0.116      0.781
 O1   C5 #7      H2     6    1    5    0     107.802    108.577     -0.775      0.010      0.781
 O1   C5 #7      H3     6    1    5    0     111.208    108.577      2.631      0.116      0.781
 H1   C5 #7      H2     5    1    5    0     107.690    108.836     -1.146      0.015      0.516
 H1   C5 #7      H3     5    1    5    0     111.058    108.836      2.222      0.055      0.516
 H2   C5 #7      H3     5    1    5    0     107.689    108.836     -1.147      0.015      0.516
 C4   C4A #13    S1A   63   63   44    1     121.715    123.341     -1.626      0.052      0.894
 C4   C4A #13    C3A   63   63   64    1     128.203    129.499     -1.296      0.029      0.776
 S1A  C4A #13    C3A   44   63   64    0     110.082    108.480      1.602      0.047      0.853
 C4A  S1A #14    C1A   63   44   63    0      92.790     88.495      4.295      0.770      1.962
 C4A  C3A #15    C2A   63   64   64    0     113.530    108.239      5.291      0.512      0.866
 C4A  C3A #15    H5A   63   64    5    0     123.836    126.170     -2.334      0.061      0.501
 C2A  C3A #15    H5A   64   64    5    0     122.633    127.405     -4.772      0.282      0.546
 S1A  C1A #16    C2A   44   63   64    0     111.976    108.480      3.496      0.223      0.853
 S1A  C1A #16    H4A   44   63    5    0     118.833    126.141     -7.308      0.484      0.393
 C2A  C1A #16    H4A   64   63    5    0     129.191    131.721     -2.530      0.082      0.577
 C3A  C2A #17    C1A   64   64   63    0     111.621    108.239      3.382      0.212      0.866
 C3A  C2A #17    O1A   64   64    6    0     121.112    123.922     -2.810      0.184      1.043
 C1A  C2A #17    O1A   63   64    6    0     127.266    120.985      6.281      0.920      1.112
 C2A  O1A #20    C5A   64    6    1    0     115.619    106.848      8.771      2.394      1.512
 O1A  C5A #21    H1A    6    1    5    0     111.208    108.577      2.631      0.116      0.781
 O1A  C5A #21    H2A    6    1    5    0     107.801    108.577     -0.776      0.010      0.781
 O1A  C5A #21    H3A    6    1    5    0     111.208    108.577      2.631      0.116      0.781
 H1A  C5A #21    H2A    5    1    5    0     107.690    108.836     -1.146      0.015      0.516
 H1A  C5A #21    H3A    5    1    5    0     111.058    108.836      2.222      0.055      0.516
 H2A  C5A #21    H3A    5    1    5    0     107.689    108.836     -1.147      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.1582


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.790      4.295     -0.007     -0.047      0.591
 C4   S1 #1      C1    63   44   63    0      92.790      4.295      0.005      0.029      0.591
 S1   C1 #2      C2    44   63   64    0     111.976      3.496     -0.007     -0.037      0.581
 C2   C1 #2      S1    64   63   44    0     111.976      3.496     -0.001     -0.005      0.426
 S1   C1 #2      H4    44   63    5    0     118.833     -7.308     -0.007      0.060      0.446
 H4   C1 #2      S1     5   63   44    0     118.833     -7.308      0.000      0.000     -0.015
 C2   C1 #2      H4    64   63    5    0     129.191     -2.530     -0.001      0.003      0.370
 H4   C1 #2      C2     5   63   64    0     129.191     -2.530      0.000      0.000      0.055
 C1   C2 #3      C3    63   64   64    0     111.621      3.382     -0.001     -0.002      0.206
 C3   C2 #3      C1    64   64   63    0     111.621      3.382      0.007      0.002      0.030
 C1   C2 #3      O1    63   64    6    0     127.266      6.281     -0.001     -0.007      0.300
 O1   C2 #3      C1     6   64   63    0     127.266      6.281      0.013      0.062      0.300
 C3   C2 #3      O1    64   64    6    0     121.113     -2.809      0.007     -0.014      0.300
 O1   C2 #3      C3     6   64   64    0     121.113     -2.809      0.013     -0.028      0.300
 C2   C3 #4      C4    64   64   63    0     113.530      5.291      0.007      0.003      0.030
 C4   C3 #4      C2    63   64   64    0     113.530      5.291      0.008      0.023      0.206
 C2   C3 #4      H5    64   64    5    0     122.633     -4.772      0.007     -0.029      0.369
 H5   C3 #4      C2     5   64   64    0     122.633     -4.772      0.003     -0.003      0.085
 C4   C3 #4      H5    63   64    5    0     123.837     -2.333      0.008     -0.017      0.345
 H5   C3 #4      C4     5   64   63    0     123.837     -2.333      0.003     -0.001      0.086
 S1   C4 #5      C3    44   63   64    0     110.083      1.603      0.005      0.011      0.581
 C3   C4 #5      S1    64   63   44    0     110.083      1.603      0.008      0.014      0.426
 S1   C4 #5      C4A   44   63   63    2     121.714     -1.627      0.005     -0.009      0.500
 C4A  C4 #5      S1    63   63   44    2     121.714     -1.627      0.039     -0.048      0.300
 C3   C4 #5      C4A   64   63   63    1     128.203     -1.296      0.008     -0.008      0.300
 C4A  C4 #5      C3    63   63   64    1     128.203     -1.296      0.039     -0.038      0.300
 C2   O1 #6      C5    64    6    1    0     115.619      8.771      0.013      0.086      0.300
 C5   O1 #6      C2     1    6   64    0     115.619      8.771      0.004      0.023      0.300
 O1   C5 #7      H1     6    1    5    0     111.208      2.631      0.004      0.010      0.436
 H1   C5 #7      O1     5    1    6    0     111.208      2.631      0.002      0.000      0.013
 O1   C5 #7      H2     6    1    5    0     107.802     -0.775      0.004     -0.003      0.436
 H2   C5 #7      O1     5    1    6    0     107.802     -0.775      0.001      0.000      0.013
 O1   C5 #7      H3     6    1    5    0     111.208      2.631      0.004      0.010      0.436
 H3   C5 #7      O1     5    1    6    0     111.208      2.631      0.002      0.000      0.013
 H1   C5 #7      H2     5    1    5    0     107.690     -1.146      0.002     -0.001      0.115
 H2   C5 #7      H1     5    1    5    0     107.690     -1.146      0.001      0.000      0.115
 H1   C5 #7      H3     5    1    5    0     111.058      2.222      0.002      0.001      0.115
 H3   C5 #7      H1     5    1    5    0     111.058      2.222      0.002      0.001      0.115
 H2   C5 #7      H3     5    1    5    0     107.689     -1.147      0.001      0.000      0.115
 H3   C5 #7      H2     5    1    5    0     107.689     -1.147      0.002     -0.001      0.115
 C4   C4A #13    S1A   63   63   44    2     121.715     -1.626      0.039     -0.048      0.300
 S1A  C4A #13    C4    44   63   63    2     121.715     -1.626      0.005     -0.009      0.500
 C4   C4A #13    C3A   63   63   64    1     128.203     -1.296      0.039     -0.038      0.300
 C3A  C4A #13    C4    64   63   63    1     128.203     -1.296      0.008     -0.008      0.300
 S1A  C4A #13    C3A   44   63   64    0     110.082      1.602      0.005      0.011      0.581
 C3A  C4A #13    S1A   64   63   44    0     110.082      1.602      0.008      0.014      0.426
 C4A  S1A #14    C1A   63   44   63    0      92.790      4.295      0.005      0.029      0.591
 C1A  S1A #14    C4A   63   44   63    0      92.790      4.295     -0.007     -0.047      0.591
 C4A  C3A #15    C2A   63   64   64    0     113.530      5.291      0.008      0.023      0.206
 C2A  C3A #15    C4A   64   64   63    0     113.530      5.291      0.007      0.003      0.030
 C4A  C3A #15    H5A   63   64    5    0     123.836     -2.334      0.008     -0.017      0.345
 H5A  C3A #15    C4A    5   64   63    0     123.836     -2.334      0.003     -0.001      0.086
 C2A  C3A #15    H5A   64   64    5    0     122.633     -4.772      0.007     -0.029      0.369
 H5A  C3A #15    C2A    5   64   64    0     122.633     -4.772      0.003     -0.003      0.085
 S1A  C1A #16    C2A   44   63   64    0     111.976      3.496     -0.007     -0.037      0.581
 C2A  C1A #16    S1A   64   63   44    0     111.976      3.496     -0.001     -0.005      0.426
 S1A  C1A #16    H4A   44   63    5    0     118.833     -7.308     -0.007      0.060      0.446
 H4A  C1A #16    S1A    5   63   44    0     118.833     -7.308      0.000      0.000     -0.015
 C2A  C1A #16    H4A   64   63    5    0     129.191     -2.530     -0.001      0.003      0.370
 H4A  C1A #16    C2A    5   63   64    0     129.191     -2.530      0.000      0.000      0.055
 C3A  C2A #17    C1A   64   64   63    0     111.621      3.382      0.007      0.002      0.030
 C1A  C2A #17    C3A   63   64   64    0     111.621      3.382     -0.001     -0.002      0.206
 C3A  C2A #17    O1A   64   64    6    0     121.112     -2.810      0.007     -0.014      0.300
 O1A  C2A #17    C3A    6   64   64    0     121.112     -2.810      0.013     -0.028      0.300
 C1A  C2A #17    O1A   63   64    6    0     127.266      6.281     -0.001     -0.007      0.300
 O1A  C2A #17    C1A    6   64   63    0     127.266      6.281      0.013      0.062      0.300
 C2A  O1A #20    C5A   64    6    1    0     115.619      8.771      0.013      0.086      0.300
 C5A  O1A #20    C2A    1    6   64    0     115.619      8.771      0.004      0.023      0.300
 O1A  C5A #21    H1A    6    1    5    0     111.208      2.631      0.004      0.010      0.436
 H1A  C5A #21    O1A    5    1    6    0     111.208      2.631      0.002      0.000      0.013
 O1A  C5A #21    H2A    6    1    5    0     107.801     -0.776      0.004     -0.003      0.436
 H2A  C5A #21    O1A    5    1    6    0     107.801     -0.776      0.001      0.000      0.013
 O1A  C5A #21    H3A    6    1    5    0     111.208      2.631      0.004      0.010      0.436
 H3A  C5A #21    O1A    5    1    6    0     111.208      2.631      0.002      0.000      0.013
 H1A  C5A #21    H2A    5    1    5    0     107.690     -1.146      0.002     -0.001      0.115
 H2A  C5A #21    H1A    5    1    5    0     107.690     -1.146      0.001      0.000      0.115
 H1A  C5A #21    H3A    5    1    5    0     111.058      2.222      0.002      0.001      0.115
 H3A  C5A #21    H1A    5    1    5    0     111.058      2.222      0.002      0.001      0.115
 H2A  C5A #21    H3A    5    1    5    0     107.689     -1.147      0.001      0.000      0.115
 H3A  C5A #21    H2A    5    1    5    0     107.689     -1.147      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0810


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   H4 #11        44 63 64  5         0.000       0.000      0.014
 S1   C1   H4   C2 #3         44 63  5 64         0.000       0.000      0.014
 C2   C1   H4   S1 #1         64 63  5 44         0.000       0.000      0.014
 C1   C2   C3   O1 #6         63 64 64  6         0.000       0.000      0.040
 C1   C2   O1   C3 #4         63 64  6 64         0.000       0.000      0.040
 C3   C2   O1   C1 #2         64 64  6 63         0.000       0.000      0.040
 C2   C3   C4   H5 #12        64 64 63  5         0.000       0.000      0.006
 C2   C3   H5   C4 #5         64 64  5 63         0.000       0.000      0.006
 C4   C3   H5   C2 #3         63 64  5 64         0.000       0.000      0.006
 S1   C4   C3   C4A #13       44 63 64 63         0.000       0.000      0.050
 S1   C4   C4A  C3 #4         44 63 63 64         0.000       0.000      0.050
 C3   C4   C4A  S1 #1         64 63 63 44         0.000       0.000      0.050
 C4   C4A  S1A  C3A #15       63 63 44 64         0.000       0.000      0.050
 C4   C4A  C3A  S1A #14       63 63 64 44         0.000       0.000      0.050
 S1A  C4A  C3A  C4 #5         44 63 64 63         0.000       0.000      0.050
 C4A  C3A  C2A  H5A #18       63 64 64  5         0.000       0.000      0.006
 C4A  C3A  H5A  C2A #17       63 64  5 64         0.000       0.000      0.006
 C2A  C3A  H5A  C4A #13       64 64  5 63         0.000       0.000      0.006
 S1A  C1A  C2A  H4A #19       44 63 64  5         0.000       0.000      0.014
 S1A  C1A  H4A  C2A #17       44 63  5 64         0.000       0.000      0.014
 C2A  C1A  H4A  S1A #14       64 63  5 44         0.000       0.000      0.014
 C3A  C2A  C1A  O1A #20       64 64 63  6         0.000       0.000      0.040
 C3A  C2A  O1A  C1A #16       64 64  6 63         0.000       0.000      0.040
 C1A  C2A  O1A  C3A #15       63 64  6 64         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      C3       44  63  64  64     0      -0.001     0.000   0.000   7.000   0.000
 S1   C1 #2      C2 #3      O1       44  63  64   6     0     180.000     0.000   0.000   7.000   0.000
 S1   C4 #5      C3 #4      C2       44  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1   C4 #5      C3 #4      H5       44  63  64   5     0    -180.000     0.000   0.000   7.000   0.000
 S1   C4 #5      C4A #13    S1A      44  63  63  44     1    -179.999     0.000   0.000   1.800   0.000
 S1   C4 #5      C4A #13    C3A      44  63  63  64     1       0.000     0.000   0.000   1.800   0.000
 C1   S1 #1      C4 #5      C3       63  44  63  64     0       0.000     0.000   0.000   7.000   0.000
 C1   S1 #1      C4 #5      C4A      63  44  63  63     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4       63  64  64  63     0       0.001     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H5       63  64  64   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #3      O1 #6      C5       63  64   6   1     0       0.000     0.000   0.000   3.600   0.000
 C2   C1 #2      S1 #1      C4       64  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C4A      64  64  63  63     0     180.000     0.000   0.000   7.000   0.000
 C2   O1 #6      C5 #7      H1       64   6   1   5     0     -62.166     0.001   0.000   0.000   0.200
 C2   O1 #6      C5 #7      H2       64   6   1   5     0     180.000     0.000   0.000   0.000   0.200
 C2   O1 #6      C5 #7      H3       64   6   1   5     0      62.166     0.001   0.000   0.000   0.200
 C3   C2 #3      C1 #2      H4       64  64  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #3      O1 #6      C5       64  64   6   1     0    -180.000     0.000   0.000   3.600   0.000
 C3   C4 #5      C4A #13    S1A      64  63  63  44     1       0.001     0.000   0.000   1.800   0.000
 C3   C4 #5      C4A #13    C3A      64  63  63  64     1    -180.000     0.000   0.000   1.800   0.000
 C4   S1 #1      C1 #2      H4       63  44  63   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      O1       63  64  64   6     0    -180.000     0.000   0.000   7.000   0.000
 C4   C4A #13    S1A #14    C1A      63  63  44  63     0     180.000     0.000   0.000   7.000   0.000
 C4   C4A #13    C3A #15    C2A      63  63  64  64     0    -180.000     0.000   0.000   7.000   0.000
 C4   C4A #13    C3A #15    H5A      63  63  64   5     0       0.000     0.000   0.000   7.000   0.000
 O1   C2 #3      C1 #2      H4        6  64  63   5     0       0.001     0.000   0.000   7.000   0.000
 O1   C2 #3      C3 #4      H5        6  64  64   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C3 #4      C4 #5      C4A       5  64  63  63     0       0.000     0.000   0.000   7.000   0.000
 C4A  S1A #14    C1A #16    C2A      63  44  63  64     0       0.000     0.000   0.000   7.000   0.000
 C4A  S1A #14    C1A #16    H4A      63  44  63   5     0     180.000     0.000   0.000   7.000   0.000
 C4A  C3A #15    C2A #17    C1A      63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C4A  C3A #15    C2A #17    O1A      63  64  64   6     0     180.000     0.000   0.000   7.000   0.000
 S1A  C4A #13    C3A #15    C2A      44  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1A  C4A #13    C3A #15    H5A      44  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 S1A  C1A #16    C2A #17    C3A      44  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1A  C1A #16    C2A #17    O1A      44  63  64   6     0    -180.000     0.000   0.000   7.000   0.000
 C3A  C4A #13    S1A #14    C1A      64  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C3A  C2A #17    C1A #16    H4A      64  64  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C3A  C2A #17    O1A #20    C5A      64  64   6   1     0     180.000     0.000   0.000   3.600   0.000
 C1A  C2A #17    C3A #15    H5A      63  64  64   5     0    -180.000     0.000   0.000   7.000   0.000
 C1A  C2A #17    O1A #20    C5A      63  64   6   1     0       0.000     0.000   0.000   3.600   0.000
 C2A  O1A #20    C5A #21    H1A      64   6   1   5     0      62.166     0.001   0.000   0.000   0.200
 C2A  O1A #20    C5A #21    H2A      64   6   1   5     0    -180.000     0.000   0.000   0.000   0.200
 C2A  O1A #20    C5A #21    H3A      64   6   1   5     0     -62.166     0.001   0.000   0.000   0.200
 H5A  C3A #15    C2A #17    O1A       5  64  64   6     0       0.000     0.000   0.000   7.000   0.000
 H4A  C1A #16    C2A #17    O1A       5  63  64   6     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0026


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.520    15.353    35.201   -19.848   -14.836     0.003

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #6      S1 #1       3.894   -0.109    0.196   -0.305    1.728  4.057  0.117 
 O1 #6      C4 #5       3.619   -0.037    0.179   -0.217   -0.929  3.936  0.063 
 C5 #7      S1 #1       4.500   -0.109    0.049   -0.158   -1.635  4.180  0.128 
 C5 #7      C1 #2       2.812    2.741    4.199   -1.458   -2.680  4.075  0.067 
 C5 #7      C3 #4       3.687   -0.023    0.232   -0.255   -2.799  4.075  0.067 
 C5 #7      C4 #5       4.695   -0.042    0.010   -0.052    0.784  4.075  0.067 
 H1 #8      C1 #2       2.805    0.459    0.806   -0.347    0.000  3.793  0.025 
 H1 #8      C2 #3       2.675    0.799    1.267   -0.468    0.000  3.793  0.025 
 H1 #8      C3 #4       4.027   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2 #9      C1 #2       3.890   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H2 #9      C2 #3       3.260    0.026    0.158   -0.132    0.000  3.793  0.025 
 H3 #10     C1 #2       2.805    0.459    0.806   -0.347    0.000  3.793  0.025 
 H3 #10     C2 #3       2.675    0.799    1.267   -0.468    0.000  3.793  0.025 
 H3 #10     C3 #4       4.027   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H4 #11     C3 #4       3.368    0.001    0.108   -0.107   -1.640  3.793  0.025 
 H4 #11     C4 #5       3.530   -0.018    0.061   -0.079    0.417  3.793  0.025 
 H4 #11     O1 #6       2.891    0.023    0.198   -0.176   -4.345  3.325  0.035 
 H4 #11     C5 #7       2.695    0.447    0.813   -0.366    5.082  3.599  0.028 
 H4 #11     H1 #8       2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H4 #11     H3 #10      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H5 #12     S1 #1       3.604   -0.025    0.132   -0.156   -0.818  3.929  0.044 
 H5 #12     C1 #2       3.336    0.007    0.121   -0.113   -1.214  3.793  0.025 
 H5 #12     O1 #6       2.722    0.137    0.396   -0.259   -4.609  3.325  0.035 
 C4A #13    C1 #2       3.905   -0.050    0.166   -0.216   -0.277  4.193  0.068 
 C4A #13    C2 #3       3.757   -0.011    0.266   -0.277    0.162  4.193  0.068 
 C4A #13    H5 #12      2.896    0.301    0.583   -0.282    0.507  3.793  0.025 
 S1A #14    S1 #1       4.383   -0.268    0.257   -0.525    0.360  4.369  0.268 
 S1A #14    C1 #2       5.201   -0.064    0.010   -0.075    0.556  4.286  0.134 
 S1A #14    C2 #3       4.650   -0.110    0.046   -0.157   -0.350  4.286  0.134 
 S1A #14    C3 #4       3.235    1.915    3.569   -1.654    0.910  4.286  0.134 
 S1A #14    H5 #12      2.952    0.677    1.243   -0.567   -1.327  3.929  0.044 
 C3A #15    S1 #1       3.235    1.915    3.569   -1.654    0.910  4.286  0.134 
 C3A #15    C1 #2       4.731   -0.047    0.014   -0.061    1.146  4.193  0.068 
 C3A #15    C3 #4       3.841   -0.037    0.203   -0.240    1.440  4.193  0.068 
 C1A #16    S1 #1       5.201   -0.064    0.010   -0.075    0.556  4.286  0.134 
 C1A #16    C3 #4       4.731   -0.047    0.014   -0.061    1.146  4.193  0.068 
 C1A #16    C4 #5       3.905   -0.050    0.166   -0.216   -0.277  4.193  0.068 
 C2A #17    S1 #1       4.650   -0.110    0.046   -0.157   -0.350  4.286  0.134 
 C2A #17    C4 #5       3.757   -0.011    0.266   -0.277    0.162  4.193  0.068 
 H5A #18    S1 #1       2.952    0.677    1.243   -0.567   -1.327  3.929  0.044 
 H5A #18    C4 #5       2.896    0.301    0.583   -0.282    0.507  3.793  0.025 
 H5A #18    S1A #14     3.604   -0.025    0.132   -0.156   -0.818  3.929  0.044 
 H5A #18    C1A #16     3.336    0.007    0.121   -0.113   -1.214  3.793  0.025 
 H4A #19    C4A #13     3.530   -0.018    0.061   -0.079    0.417  3.793  0.025 
 H4A #19    C3A #15     3.368    0.001    0.108   -0.107   -1.640  3.793  0.025 
 O1A #20    C4A #13     3.619   -0.037    0.179   -0.217   -0.929  3.936  0.063 
 O1A #20    S1A #14     3.894   -0.109    0.196   -0.305    1.728  4.057  0.117 
 O1A #20    H5A #18     2.722    0.137    0.396   -0.259   -4.609  3.325  0.035 
 O1A #20    H4A #19     2.891    0.023    0.198   -0.176   -4.345  3.325  0.035 
 C5A #21    C4A #13     4.695   -0.042    0.010   -0.052    0.784  4.075  0.067 
 C5A #21    S1A #14     4.500   -0.109    0.049   -0.158   -1.635  4.180  0.128 
 C5A #21    C3A #15     3.687   -0.023    0.232   -0.255   -2.799  4.075  0.067 
 C5A #21    C1A #16     2.812    2.741    4.199   -1.458   -2.680  4.075  0.067 
 C5A #21    H4A #19     2.695    0.447    0.813   -0.366    5.082  3.599  0.028 
 H1A #22    C3A #15     4.027   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H1A #22    C1A #16     2.805    0.459    0.806   -0.347    0.000  3.793  0.025 
 H1A #22    C2A #17     2.676    0.799    1.267   -0.468    0.000  3.793  0.025 
 H1A #22    H4A #19     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H2A #23    C1A #16     3.890   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H2A #23    C2A #17     3.260    0.026    0.158   -0.132    0.000  3.793  0.025 
 H3A #24    C3A #15     4.027   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H3A #24    C1A #16     2.805    0.459    0.806   -0.347    0.000  3.793  0.025 
 H3A #24    C2A #17     2.676    0.799    1.267   -0.468    0.000  3.793  0.025 
 H3A #24    H4A #19     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KEFJEK

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2        59    N1 #3        40    N2 #4        66
 N3 #5        42    C1 #6         1    C2 #7        63    C3 #8        63
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      64    C11 #16       4
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20       28
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   O2 #2       OFUR   N1 #3       NC=N   N2 #4       N5B 
 N3 #5       NSP    C1 #6       CR     C2 #7       C5A    C3 #8       C5A 
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     C5B    C11 #16     CSP 
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HNCN
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.343    O2 #2     -0.280    N1 #3     -0.584    N2 #4     -0.565
 N3 #5     -0.557    C1 #6      0.280    C2 #7      0.203    C3 #8      0.562
 C4 #9      0.100    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.150
 C8 #13    -0.150    C9 #14    -0.150    C10 #15    0.246    C11 #16    0.538
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.400
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.25573
 
 Bond Stretching          1.51587
 Angle Bending            8.93188
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.16241
 Bond Torsion
     Rotatable Bonds      4.07106
     Ring Bonds           0.00000
     Total Torsion        4.07106
 Nonbonded
     vdW Repulsion       42.24111
     vdW Attraction     -21.95967
     Net vdW             20.28144
 Electrostatic          -27.38211
 
     RMS gradient =  1.08E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #6          6    1     0      1.420    1.418    0.002     0.002     5.047
 O1 #1      C2 #7          6   63     0      1.330    1.324    0.006     0.020     7.324
 O2 #2      C2 #7         59   63     0      1.367    1.360    0.007     0.021     5.787
 O2 #2      C3 #8         59   63     0      1.369    1.360    0.009     0.030     5.787
 N1 #3      C3 #8         40   63     0      1.342    1.348   -0.006     0.017     6.733
 N1 #3      C4 #9         40   37     0      1.405    1.398    0.007     0.024     6.168
 N1 #3      H4 #20        40   28     0      1.011    1.018   -0.007     0.021     6.576
 N2 #4      C3 #8         66   63     0      1.316    1.313    0.003     0.005     8.326
 N2 #4      C10 #15       66   64     0      1.375    1.369    0.006     0.013     4.456
 N3 #5      C11 #16       42    4     0      1.162    1.160    0.002     0.003    16.582
 C1 #6      H1 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #6      H2 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #6      H3 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #7      C10 #15       63   64     0      1.377    1.377    0.000     0.000     7.118
 C4 #9      C5 #10        37   37     0      1.406    1.374    0.032     0.384     5.573
 C4 #9      C9 #14        37   37     0      1.400    1.374    0.026     0.255     5.573
 C5 #10     C6 #11        37   37     0      1.398    1.374    0.024     0.227     5.573
 C5 #10     H5 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #11     C7 #12        37   37     0      1.391    1.374    0.017     0.106     5.573
 C6 #11     H6 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #12     C8 #13        37   37     0      1.391    1.374    0.017     0.116     5.573
 C7 #12     H7 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #13     C9 #14        37   37     0      1.400    1.374    0.026     0.252     5.573
 C8 #13     H8 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #14     H9 #25        37    5     0      1.086    1.084    0.002     0.001     5.306
 C10 #15    C11 #16       64    4     1      1.424    1.422    0.002     0.001     5.492

      TOTAL BOND STRAIN ENERGY =     1.5159


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2     1    6   63    0     116.631    109.545      7.086      1.516      1.449
 C2   O2 #2      C3    63   59   63    0     105.059    106.313     -1.254      0.044      1.273
 C3   N1 #3      C4    63   40   37    0     129.231    116.867     12.364      3.246      1.060
 C3   N1 #3      H4    63   40   28    0     115.934    116.188     -0.254      0.001      0.670
 C4   N1 #3      H4    37   40   28    0     114.835    110.288      4.547      0.291      0.662
 C3   N2 #4      C10   63   66   64    0     103.970    103.779      0.191      0.001      1.206
 O1   C1 #6      H1     6    1    5    0     107.966    108.577     -0.611      0.006      0.781
 O1   C1 #6      H2     6    1    5    0     110.995    108.577      2.418      0.098      0.781
 O1   C1 #6      H3     6    1    5    0     110.994    108.577      2.417      0.098      0.781
 H1   C1 #6      H2     5    1    5    0     107.869    108.836     -0.967      0.011      0.516
 H1   C1 #6      H3     5    1    5    0     107.868    108.836     -0.968      0.011      0.516
 H2   C1 #6      H3     5    1    5    0     110.996    108.836      2.160      0.052      0.516
 O1   C2 #7      O2     6   63   59    0     113.015    113.514     -0.499      0.009      1.564
 O1   C2 #7      C10    6   63   64    0     140.188    131.301      8.887      1.544      0.951
 O2   C2 #7      C10   59   63   64    0     106.796    110.108     -3.312      0.255      1.035
 O2   C3 #8      N1    59   63   40    0     114.122    117.078     -2.956      0.254      1.298
 O2   C3 #8      N2    59   63   66    0     113.848    115.592     -1.744      0.080      1.181
 N1   C3 #8      N2    40   63   66    0     132.030    130.926      1.104      0.025      0.940
 N1   C4 #9      C5    40   37   37    0     118.391    121.633     -3.242      0.246      1.045
 N1   C4 #9      C9    40   37   37    0     124.066    121.633      2.433      0.133      1.045
 C5   C4 #9      C9    37   37   37    0     117.543    119.977     -2.434      0.088      0.669
 C4   C5 #10     C6    37   37   37    0     121.444    119.977      1.467      0.031      0.669
 C4   C5 #10     H5    37   37    5    0     120.335    120.571     -0.236      0.001      0.563
 C6   C5 #10     H5    37   37    5    0     118.221    120.571     -2.350      0.069      0.563
 C5   C6 #11     C7    37   37   37    0     119.958    119.977     -0.019      0.000      0.669
 C5   C6 #11     H6    37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C7   C6 #11     H6    37   37    5    0     120.037    120.571     -0.534      0.004      0.563
 C6   C7 #12     C8    37   37   37    0     119.586    119.977     -0.391      0.002      0.669
 C6   C7 #12     H7    37   37    5    0     120.267    120.571     -0.304      0.001      0.563
 C8   C7 #12     H7    37   37    5    0     120.147    120.571     -0.424      0.002      0.563
 C7   C8 #13     C9    37   37   37    0     120.260    119.977      0.283      0.001      0.669
 C7   C8 #13     H8    37   37    5    0     120.072    120.571     -0.499      0.003      0.563
 C9   C8 #13     H8    37   37    5    0     119.667    120.571     -0.904      0.010      0.563
 C4   C9 #14     C8    37   37   37    0     121.208    119.977      1.231      0.022      0.669
 C4   C9 #14     H9    37   37    5    0     121.155    120.571      0.584      0.004      0.563
 C8   C9 #14     H9    37   37    5    0     117.637    120.571     -2.934      0.108      0.563
 N2   C10 #15    C2    66   64   63    0     110.326    111.621     -1.295      0.038      1.038
 N2   C10 #15    C11   66   64    4    1     121.121    118.254      2.867      0.178      1.010
 C2   C10 #15    C11   63   64    4    1     128.553    123.889      4.664      0.390      0.845
 N3   C11 #16    C10   42    4   64    1     177.738    180.000     -2.262      0.053      0.473

     TOTAL ANGLE STRAIN ENERGY =     8.9319


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C2     1    6   63    0     116.631      7.086      0.002      0.012      0.300
 C2   O1 #1      C1    63    6    1    0     116.631      7.086      0.006      0.033      0.300
 C2   O2 #2      C3    63   59   63    0     105.059     -1.254      0.007     -0.011      0.497
 C3   O2 #2      C2    63   59   63    0     105.059     -1.254      0.009     -0.013      0.497
 C3   N1 #3      C4    63   40   37    0     129.231     12.364     -0.006     -0.055      0.300
 C4   N1 #3      C3    37   40   63    0     129.231     12.364      0.007      0.069      0.300
 C3   N1 #3      H4    63   40   28    0     115.934     -0.254     -0.006      0.001      0.300
 H4   N1 #3      C3    28   40   63    0     115.934     -0.254     -0.007      0.000      0.100
 C4   N1 #3      H4    37   40   28    0     114.835      4.547      0.007      0.036      0.423
 H4   N1 #3      C4    28   40   37    0     114.835      4.547     -0.007     -0.014      0.186
 C3   N2 #4      C10   63   66   64    0     103.970      0.191      0.003      0.000      0.213
 C10  N2 #4      C3    64   66   63    0     103.970      0.191      0.006     -0.001     -0.173
 O1   C1 #6      H1     6    1    5    0     107.966     -0.611      0.002     -0.002      0.436
 H1   C1 #6      O1     5    1    6    0     107.966     -0.611      0.001      0.000      0.013
 O1   C1 #6      H2     6    1    5    0     110.995      2.418      0.002      0.006      0.436
 H2   C1 #6      O1     5    1    6    0     110.995      2.418      0.002      0.000      0.013
 O1   C1 #6      H3     6    1    5    0     110.994      2.417      0.002      0.006      0.436
 H3   C1 #6      O1     5    1    6    0     110.994      2.417      0.002      0.000      0.013
 H1   C1 #6      H2     5    1    5    0     107.869     -0.967      0.001      0.000      0.115
 H2   C1 #6      H1     5    1    5    0     107.869     -0.967      0.002     -0.001      0.115
 H1   C1 #6      H3     5    1    5    0     107.868     -0.968      0.001      0.000      0.115
 H3   C1 #6      H1     5    1    5    0     107.868     -0.968      0.002     -0.001      0.115
 H2   C1 #6      H3     5    1    5    0     110.996      2.160      0.002      0.001      0.115
 H3   C1 #6      H2     5    1    5    0     110.996      2.160      0.002      0.001      0.115
 O1   C2 #7      O2     6   63   59    0     113.015     -0.499      0.006     -0.002      0.300
 O2   C2 #7      O1    59   63    6    0     113.015     -0.499      0.007     -0.003      0.300
 O1   C2 #7      C10    6   63   64    0     140.188      8.887      0.006      0.042      0.300
 C10  C2 #7      O1    64   63    6    0     140.188      8.887      0.000     -0.002      0.300
 O2   C2 #7      C10   59   63   64    0     106.796     -3.312      0.007     -0.051      0.852
 C10  C2 #7      O2    64   63   59    0     106.796     -3.312      0.000      0.001      0.332
 O2   C3 #8      N1    59   63   40    0     114.122     -2.956      0.009     -0.019      0.300
 N1   C3 #8      O2    40   63   59    0     114.122     -2.956     -0.006      0.013      0.300
 O2   C3 #8      N2    59   63   66    0     113.848     -1.744      0.009     -0.029      0.775
 N2   C3 #8      O2    66   63   59    0     113.848     -1.744      0.003     -0.004      0.300
 N1   C3 #8      N2    40   63   66    0     132.030      1.104     -0.006     -0.005      0.300
 N2   C3 #8      N1    66   63   40    0     132.030      1.104      0.003      0.002      0.300
 N1   C4 #9      C5    40   37   37    0     118.391     -3.242      0.007     -0.054      0.901
 C5   C4 #9      N1    37   37   40    0     118.391     -3.242      0.032     -0.112      0.429
 N1   C4 #9      C9    40   37   37    0     124.066      2.433      0.007      0.041      0.901
 C9   C4 #9      N1    37   37   40    0     124.066      2.433      0.026      0.068      0.429
 C5   C4 #9      C9    37   37   37    0     117.543     -2.434      0.032      0.080     -0.411
 C9   C4 #9      C5    37   37   37    0     117.543     -2.434      0.026      0.065     -0.411
 C4   C5 #10     C6    37   37   37    0     121.444      1.467      0.032     -0.048     -0.411
 C6   C5 #10     C4    37   37   37    0     121.444      1.467      0.024     -0.037     -0.411
 C4   C5 #10     H5    37   37    5    0     120.335     -0.236      0.032     -0.005      0.250
 H5   C5 #10     C4     5   37   37    0     120.335     -0.236      0.003     -0.001      0.279
 C6   C5 #10     H5    37   37    5    0     118.221     -2.350      0.024     -0.036      0.250
 H5   C5 #10     C6     5   37   37    0     118.221     -2.350      0.003     -0.006      0.279
 C5   C6 #11     C7    37   37   37    0     119.958     -0.019      0.024      0.000     -0.411
 C7   C6 #11     C5    37   37   37    0     119.958     -0.019      0.017      0.000     -0.411
 C5   C6 #11     H6    37   37    5    0     120.005     -0.566      0.024     -0.009      0.250
 H6   C6 #11     C5     5   37   37    0     120.005     -0.566      0.003     -0.001      0.279
 C7   C6 #11     H6    37   37    5    0     120.037     -0.534      0.017     -0.006      0.250
 H6   C6 #11     C7     5   37   37    0     120.037     -0.534      0.003     -0.001      0.279
 C6   C7 #12     C8    37   37   37    0     119.586     -0.391      0.017      0.007     -0.411
 C8   C7 #12     C6    37   37   37    0     119.586     -0.391      0.017      0.007     -0.411
 C6   C7 #12     H7    37   37    5    0     120.267     -0.304      0.017     -0.003      0.250
 H7   C7 #12     C6     5   37   37    0     120.267     -0.304      0.003     -0.001      0.279
 C8   C7 #12     H7    37   37    5    0     120.147     -0.424      0.017     -0.005      0.250
 H7   C7 #12     C8     5   37   37    0     120.147     -0.424      0.003     -0.001      0.279
 C7   C8 #13     C9    37   37   37    0     120.260      0.283      0.017     -0.005     -0.411
 C9   C8 #13     C7    37   37   37    0     120.260      0.283      0.026     -0.008     -0.411
 C7   C8 #13     H8    37   37    5    0     120.072     -0.499      0.017     -0.005      0.250
 H8   C8 #13     C7     5   37   37    0     120.072     -0.499      0.003     -0.001      0.279
 C9   C8 #13     H8    37   37    5    0     119.667     -0.904      0.026     -0.015      0.250
 H8   C8 #13     C9     5   37   37    0     119.667     -0.904      0.003     -0.002      0.279
 C4   C9 #14     C8    37   37   37    0     121.208      1.231      0.026     -0.033     -0.411
 C8   C9 #14     C4    37   37   37    0     121.208      1.231      0.026     -0.033     -0.411
 C4   C9 #14     H9    37   37    5    0     121.155      0.584      0.026      0.009      0.250
 H9   C9 #14     C4     5   37   37    0     121.155      0.584      0.002      0.001      0.279
 C8   C9 #14     H9    37   37    5    0     117.637     -2.934      0.026     -0.047      0.250
 H9   C9 #14     C8     5   37   37    0     117.637     -2.934      0.002     -0.004      0.279
 N2   C10 #15    C2    66   64   63    0     110.326     -1.295      0.006     -0.002      0.078
 C2   C10 #15    N2    63   64   66    0     110.326     -1.295      0.000      0.000      0.171
 N2   C10 #15    C11   66   64    4    1     121.121      2.867      0.006      0.014      0.300
 C11  C10 #15    N2     4   64   66    1     121.121      2.867      0.002      0.004      0.300
 C2   C10 #15    C11   63   64    4    1     128.553      4.664      0.000     -0.001      0.300
 C11  C10 #15    C2     4   64   63    1     128.553      4.664      0.002      0.006      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1624


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   C4   H4 #20        63 40 37 28         0.000       0.000     -0.005
 C3   N1   H4   C4 #9         63 40 28 37         0.000       0.000     -0.005
 C4   N1   H4   C3 #8         37 40 28 63         0.000       0.000     -0.005
 O1   C2   O2   C10 #15        6 63 59 64         0.000       0.000      0.050
 O1   C2   C10  O2 #2          6 63 64 59         0.000       0.000      0.050
 O2   C2   C10  O1 #1         59 63 64  6         0.000       0.000      0.050
 O2   C3   N1   N2 #4         59 63 40 66         0.000       0.000      0.050
 O2   C3   N2   N1 #3         59 63 66 40         0.000       0.000      0.050
 N1   C3   N2   O2 #2         40 63 66 59         0.000       0.000      0.050
 N1   C4   C5   C9 #14        40 37 37 37         0.000       0.000      0.046
 N1   C4   C9   C5 #10        40 37 37 37         0.000       0.000      0.046
 C5   C4   C9   N1 #3         37 37 37 40         0.000       0.000      0.046
 C4   C5   C6   H5 #21        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #9         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #22        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #10        37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #23        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #13        37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #11        37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H8 #24        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #14        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #12        37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H9 #25        37 37 37  5         0.000       0.000      0.015
 C4   C9   H9   C8 #13        37 37  5 37         0.000       0.000      0.015
 C8   C9   H9   C4 #9         37 37  5 37         0.000       0.000      0.015
 N2   C10  C2   C11 #16       66 64 63  4         0.000       0.000      0.040
 N2   C10  C11  C2 #7         66 64  4 63         0.000       0.000      0.040
 C2   C10  C11  N2 #4         63 64  4 66         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #7      O2 #2      C3        6  63  59  63     0    -180.000     0.000   0.000   7.000   0.000
 O1   C2 #7      C10 #15    N2        6  63  64  66     0     180.000     0.000   0.000   7.000   0.000
 O1   C2 #7      C10 #15    C11       6  63  64   4     0       0.000     0.000   0.000   7.000   0.000
 O2   C2 #7      O1 #1      C1       59  63   6   1     0    -180.000     0.000   0.000   3.600   0.000
 O2   C2 #7      C10 #15    N2       59  63  64  66     0       0.000     0.000   0.000   7.000   0.000
 O2   C2 #7      C10 #15    C11      59  63  64   4     0     180.000     0.000   0.000   7.000   0.000
 O2   C3 #8      N1 #3      C4       59  63  40  37     0     180.000     0.000   0.000   3.600   0.000
 O2   C3 #8      N1 #3      H4       59  63  40  28     0       0.000     0.000   0.000   3.600   0.000
 O2   C3 #8      N2 #4      C10      59  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #8      O2 #2      C2       40  63  59  63     0    -180.000     0.000   0.000   7.000   0.000
 N1   C3 #8      N2 #4      C10      40  63  66  64     0    -180.000     0.000   0.000   7.000   0.000
 N1   C4 #9      C5 #10     C6       40  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 N1   C4 #9      C5 #10     H5       40  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 N1   C4 #9      C9 #14     C8       40  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N1   C4 #9      C9 #14     H9       40  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 N2   C3 #8      O2 #2      C2       66  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 N2   C3 #8      N1 #3      C4       66  63  40  37     0       0.000     0.000   0.000   3.600   0.000
 N2   C3 #8      N1 #3      H4       66  63  40  28     0     180.000     0.000   0.000   3.600   0.000
 C1   O1 #1      C2 #7      C10       1   6  63  64     0       0.000     0.000   0.000   3.600   0.000
 C2   O1 #1      C1 #6      H1       63   6   1   5     0    -180.000     0.000   0.000   0.000   0.200
 C2   O1 #1      C1 #6      H2       63   6   1   5     0      61.970     0.001   0.000   0.000   0.200
 C2   O1 #1      C1 #6      H3       63   6   1   5     0     -61.970     0.001   0.000   0.000   0.200
 C2   C10 #15    N2 #4      C3       63  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 C3   O2 #2      C2 #7      C10      63  59  63  64     0       0.000     0.000   0.000   7.000   0.000
 C3   N1 #3      C4 #9      C5       63  40  37  37     0    -179.999     0.000   0.000   4.000   0.000
 C3   N1 #3      C4 #9      C9       63  40  37  37     0       0.001     0.000   0.000   4.000   0.000
 C3   N2 #4      C10 #15    C11      63  66  64   4     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H6       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C4   C9 #14     C8 #13     C7       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C4   C9 #14     C8 #13     H8       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C4 #9      N1 #3      H4       37  37  40  28     0       0.000     4.070   0.715   2.628   3.355
 C5   C4 #9      C9 #14     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #9      C9 #14     H9       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H7       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     H8       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     H5       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H9       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C7 #12     C6 #11     H6       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C9   C4 #9      N1 #3      H4       37  37  40  28     0    -179.999     0.000   0.715   2.628   3.355
 C9   C4 #9      C5 #10     H5       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C9   C8 #13     C7 #12     H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 H5   C5 #10     C6 #11     H6        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H6   C6 #11     C7 #12     H7        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H7   C7 #12     C8 #13     H8        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H8   C8 #13     C9 #14     H9        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.0711


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.030    20.281    42.241   -21.960   -27.382     4.071

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      O1 #1       3.586   -0.074    0.075   -0.149   13.282  3.590  0.074 
 N3 #5      O1 #1       4.150   -0.054    0.018   -0.072   15.108  3.742  0.071 
 N3 #5      N2 #4       3.515   -0.053    0.168   -0.221   22.001  3.767  0.070 
 C1 #6      O2 #2       3.556   -0.058    0.129   -0.187   -5.414  3.747  0.067 
 C1 #6      N2 #4       4.352   -0.044    0.011   -0.055  -11.942  3.795  0.067 
 C1 #6      N3 #5       3.654   -0.053    0.166   -0.219  -13.984  3.914  0.070 
 C2 #7      N1 #3       3.412    0.141    0.559   -0.417   -8.529  4.055  0.068 
 C2 #7      N3 #5       3.593    0.006    0.304   -0.298   -7.730  4.055  0.068 
 C3 #8      O1 #1       3.393    0.060    0.389   -0.329  -13.947  3.936  0.063 
 C3 #8      N3 #5       4.629   -0.045    0.012   -0.057  -22.226  4.055  0.068 
 C3 #8      C1 #6       4.510   -0.051    0.018   -0.068   11.460  4.075  0.067 
 C4 #9      O2 #2       3.640   -0.044    0.153   -0.196   -1.890  3.916  0.061 
 C4 #9      N2 #4       3.114    0.488    1.081   -0.593   -4.450  3.955  0.063 
 C4 #9      C2 #7       4.653   -0.051    0.018   -0.069    1.433  4.193  0.068 
 C5 #10     N2 #4       4.495   -0.042    0.012   -0.054    6.195  3.955  0.063 
 C5 #10     C3 #8       3.705    0.011    0.315   -0.304   -5.593  4.193  0.068 
 C6 #11     N1 #3       3.710   -0.036    0.207   -0.243    5.803  4.055  0.068 
 C7 #12     N1 #3       4.230   -0.064    0.039   -0.103    6.796  4.055  0.068 
 C7 #12     C4 #9       2.826    3.549    5.274   -1.725   -1.299  4.193  0.068 
 C8 #13     N1 #3       3.749   -0.045    0.182   -0.226    5.742  4.055  0.068 
 C8 #13     N2 #4       4.417   -0.046    0.015   -0.061    6.303  3.955  0.063 
 C8 #13     C3 #8       4.437   -0.061    0.033   -0.094   -6.240  4.193  0.068 
 C8 #13     C5 #10      2.776    4.230    6.164   -1.934    1.983  4.193  0.068 
 C9 #14     O2 #2       4.386   -0.044    0.014   -0.058    3.144  3.916  0.061 
 C9 #14     N2 #4       3.074    0.595    1.239   -0.645    9.013  3.955  0.063 
 C9 #14     C3 #8       3.041    1.607    2.690   -1.083   -6.794  4.193  0.068 
 C9 #14     C6 #11      2.783    4.122    6.024   -1.901    1.978  4.193  0.068 
 C10 #15    N1 #3       3.453    0.101    0.487   -0.387  -10.224  4.055  0.068 
 C10 #15    C1 #6       3.049    1.068    1.938   -0.870    5.540  4.075  0.067 
 C10 #15    C4 #9       4.392   -0.063    0.037   -0.100    1.841  4.193  0.068 
 C10 #15    C9 #14      4.449   -0.060    0.031   -0.092   -2.726  4.193  0.068 
 C11 #16    O1 #1       3.296    0.125    0.510   -0.386  -13.737  3.909  0.064 
 C11 #16    O2 #2       3.597   -0.041    0.165   -0.206  -10.289  3.889  0.062 
 C11 #16    C1 #6       3.167    0.582    1.243   -0.662   15.552  4.053  0.067 
 C11 #16    C3 #8       3.483    0.173    0.613   -0.440   21.324  4.174  0.068 
 H1 #17     C2 #7       3.243    0.032    0.168   -0.136    0.000  3.793  0.025 
 H2 #18     N3 #5       3.254   -0.015    0.093   -0.107    0.000  3.563  0.030 
 H2 #18     C2 #7       2.668    0.824    1.300   -0.477    0.000  3.793  0.025 
 H2 #18     C10 #15     3.066    0.121    0.317   -0.196    0.000  3.793  0.025 
 H2 #18     C11 #16     2.922    0.240    0.498   -0.258    0.000  3.763  0.025 
 H3 #19     N3 #5       3.254   -0.015    0.093   -0.107    0.000  3.563  0.030 
 H3 #19     C2 #7       2.668    0.824    1.300   -0.477    0.000  3.793  0.025 
 H3 #19     C10 #15     3.066    0.121    0.317   -0.196    0.000  3.793  0.025 
 H3 #19     C11 #16     2.922    0.240    0.498   -0.258    0.000  3.763  0.025 
 H4 #20     O2 #2       2.368   -0.018    0.028   -0.047  -11.535  2.443  0.019 
 H4 #20     C2 #7       3.696   -0.026    0.011   -0.036    7.198  3.403  0.031 
 H4 #20     C5 #10      2.519    0.578    1.017   -0.439   -5.817  3.403  0.031 
 H4 #20     C9 #14      3.339   -0.031    0.040   -0.071   -4.409  3.403  0.031 
 H5 #21     N1 #3       2.640    0.541    0.954   -0.414   -8.110  3.563  0.030 
 H5 #21     C3 #8       3.980   -0.023    0.013   -0.036    6.948  3.793  0.025 
 H5 #21     C7 #12      3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H5 #21     C8 #13      3.863   -0.024    0.019   -0.044   -1.910  3.793  0.025 
 H5 #21     C9 #14      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #21     H4 #20      2.302    0.071    0.219   -0.148    8.471  2.792  0.021 
 H6 #22     C4 #9       3.426   -0.008    0.087   -0.095    1.075  3.793  0.025 
 H6 #22     C8 #13      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H6 #22     C9 #14      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H6 #22     H5 #21      2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H7 #23     C4 #9       3.913   -0.024    0.016   -0.040    1.257  3.793  0.025 
 H7 #23     C5 #10      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #23     C9 #14      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #23     H6 #22      2.482    0.053    0.192   -0.138    2.213  2.970  0.022 
 H8 #24     C4 #9       3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H8 #24     C5 #10      3.863   -0.024    0.019   -0.044   -1.910  3.793  0.025 
 H8 #24     C6 #11      3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #24     H7 #23      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H9 #25     N1 #3       2.759    0.297    0.609   -0.312   -7.767  3.563  0.030 
 H9 #25     N2 #4       2.391    1.015    1.629   -0.614  -11.534  3.368  0.034 
 H9 #25     C3 #8       2.810    0.448    0.791   -0.342    9.790  3.793  0.025 
 H9 #25     C5 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H9 #25     C6 #11      3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H9 #25     C7 #12      3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H9 #25     C10 #15     3.723   -0.024    0.031   -0.055    3.250  3.793  0.025 
 H9 #25     H8 #24      2.442    0.077    0.231   -0.154    2.249  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115571

 
 
 New Structure Name/Conformational Index: KEJFOU

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    O2 #3        32    O3 #4         6
 O4 #5         7    N1 #6        10    C1 #7         2    C2 #8         2
 C3 #9         1    C4 #10        3    C5 #11        1    C6 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19       28    H8 #20       28
 H9 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       O2P    O2 #3       O2P    O3 #4       OPO2
 O4 #5       O=CN   N1 #6       NC=O   C1 #7       C=C    C2 #8       C=C 
 C3 #9       CR     C4 #10      C=ON   C5 #11      CR     C6 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HNCO   H8 #20      HNCO
 H9 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.318    O1 #2     -0.950    O2 #3     -0.950    O3 #4     -0.551
 O4 #5     -0.570    N1 #6     -0.800    C1 #7     -0.297    C2 #8     -0.124
 C3 #9      0.418    C4 #10     0.616    C5 #11     0.000    C6 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.370    H8 #20     0.370
 H9 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2     -0.500    O2 #3     -0.500    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -99.02540
 
 Bond Stretching          1.17344
 Angle Bending           14.93929
 Out-of-Plane Bending    -0.15271
 Stretch-Bend            -1.29512
 Bond Torsion
     Rotatable Bonds      3.02944
     Ring Bonds           2.50146
     Total Torsion        5.53090
 Nonbonded
     vdW Repulsion       23.65675
     vdW Attraction     -16.44470
     Net vdW              7.21205
 Electrostatic         -126.43325
 
     RMS gradient =  2.57E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.513    1.510    0.003     0.004     8.296
 P1 #1      O2 #3         25   32     0      1.513    1.510    0.003     0.005     8.296
 P1 #1      O3 #4         25    6     0      1.640    1.630    0.010     0.040     5.243
 P1 #1      C1 #7         25    2     0      1.771    1.742    0.029     0.209     3.750
 O3 #4      C3 #9          6    1     0      1.442    1.418    0.024     0.199     5.047
 O4 #5      C4 #10         7    3     0      1.224    1.222    0.002     0.004    12.950
 N1 #6      C4 #10        10    3     0      1.361    1.369   -0.008     0.025     5.829
 N1 #6      H7 #19        10   28     0      1.009    1.015   -0.006     0.018     6.663
 N1 #6      H8 #20        10   28     0      1.010    1.015   -0.005     0.011     6.663
 C1 #7      C2 #8          2    2     0      1.341    1.333    0.008     0.045     9.505
 C1 #7      H9 #21         2    5     0      1.075    1.083   -0.008     0.026     5.170
 C2 #8      C3 #9          2    1     0      1.512    1.482    0.030     0.279     4.539
 C2 #8      C4 #10         2    3     1      1.472    1.468    0.004     0.006     4.565
 C3 #9      C5 #11         1    1     0      1.530    1.508    0.022     0.143     4.258
 C3 #9      C6 #12         1    1     0      1.530    1.508    0.022     0.140     4.258
 C5 #11     H1 #13         1    5     0      1.097    1.093    0.004     0.004     4.766
 C5 #11     H2 #14         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #11     H3 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H4 #16         1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #12     H5 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #12     H6 #18         1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     1.1734


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25   32    0     119.076    122.857     -3.781      0.401      1.248
 O1   P1 #1      O3    32   25    6    0     106.438    109.688     -3.250      0.355      1.501
 O1   P1 #1      C1    32   25    2    0     113.582    120.127     -6.545      0.965      0.983
 O2   P1 #1      O3    32   25    6    0     106.524    109.688     -3.164      0.337      1.501
 O2   P1 #1      C1    32   25    2    0     113.454    120.127     -6.673      1.004      0.983
 O3   P1 #1      C1     6   25    2    0      94.055    102.892     -8.837      2.367      1.302
 P1   O3 #4      C3    25    6    1    0     113.013    115.581     -2.568      0.161      1.095
 C4   N1 #6      H7     3   10   28    0     117.406    120.277     -2.871      0.106      0.575
 C4   N1 #6      H8     3   10   28    0     121.755    120.277      1.478      0.027      0.575
 H7   N1 #6      H8    28   10   28    0     119.044    115.630      3.414      0.109      0.435
 P1   C1 #7      C2    25    2    2    0     110.037    123.830    -13.793      3.201      0.700
 P1   C1 #7      H9    25    2    5    0     122.054    124.000     -1.946      0.033      0.395
 C2   C1 #7      H9     2    2    5    0     127.904    121.004      6.900      0.532      0.535
 C1   C2 #8      C3     2    2    1    0     113.769    122.141     -8.372      1.093      0.672
 C1   C2 #8      C4     2    2    3    1     124.459    111.297     13.162      1.880      0.545
 C3   C2 #8      C4     1    2    3    1     121.764    116.104      5.660      0.471      0.698
 O3   C3 #9      C2     6    1    2    0     107.384    108.699     -1.315      0.041      1.074
 O3   C3 #9      C5     6    1    1    0     106.087    108.133     -2.046      0.092      0.992
 O3   C3 #9      C6     6    1    1    0     106.953    108.133     -1.180      0.031      0.992
 C2   C3 #9      C5     2    1    1    0     112.432    109.445      2.987      0.141      0.736
 C2   C3 #9      C6     2    1    1    0     112.532    109.445      3.087      0.150      0.736
 C5   C3 #9      C6     1    1    1    0     111.016    109.608      1.408      0.037      0.851
 O4   C4 #10     N1     7    3   10    0     120.954    127.152     -6.198      0.797      0.907
 O4   C4 #10     C2     7    3    2    1     123.385    122.623      0.762      0.012      0.936
 N1   C4 #10     C2    10    3    2    1     115.571    111.721      3.850      0.330      1.042
 C3   C5 #11     H1     1    1    5    0     110.954    110.549      0.405      0.002      0.636
 C3   C5 #11     H2     1    1    5    0     110.686    110.549      0.137      0.000      0.636
 C3   C5 #11     H3     1    1    5    0     112.326    110.549      1.777      0.043      0.636
 H1   C5 #11     H2     5    1    5    0     106.239    108.836     -2.597      0.078      0.516
 H1   C5 #11     H3     5    1    5    0     108.332    108.836     -0.504      0.003      0.516
 H2   C5 #11     H3     5    1    5    0     108.063    108.836     -0.773      0.007      0.516
 C3   C6 #12     H4     1    1    5    0     110.649    110.549      0.100      0.000      0.636
 C3   C6 #12     H5     1    1    5    0     112.293    110.549      1.744      0.042      0.636
 C3   C6 #12     H6     1    1    5    0     111.064    110.549      0.515      0.004      0.636
 H4   C6 #12     H5     5    1    5    0     108.117    108.836     -0.719      0.006      0.516
 H4   C6 #12     H6     5    1    5    0     106.213    108.836     -2.623      0.079      0.516
 H5   C6 #12     H6     5    1    5    0     108.262    108.836     -0.574      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =    14.9393


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25   32    0     119.076     -3.781      0.003     -0.008      0.300
 O2   P1 #1      O1    32   25   32    0     119.076     -3.781      0.003     -0.008      0.300
 O1   P1 #1      O3    32   25    6    0     106.438     -3.250      0.003     -0.007      0.300
 O3   P1 #1      O1     6   25   32    0     106.438     -3.250      0.010     -0.025      0.300
 O1   P1 #1      C1    32   25    2    0     113.582     -6.545      0.003     -0.013      0.300
 C1   P1 #1      O1     2   25   32    0     113.582     -6.545      0.029     -0.141      0.300
 O2   P1 #1      O3    32   25    6    0     106.524     -3.164      0.003     -0.007      0.300
 O3   P1 #1      O2     6   25   32    0     106.524     -3.164      0.010     -0.025      0.300
 O2   P1 #1      C1    32   25    2    0     113.454     -6.673      0.003     -0.015      0.300
 C1   P1 #1      O2     2   25   32    0     113.454     -6.673      0.029     -0.144      0.300
 O3   P1 #1      C1     6   25    2    0      94.055     -8.837      0.010     -0.069      0.300
 C1   P1 #1      O3     2   25    6    0      94.055     -8.837      0.029     -0.191      0.300
 P1   O3 #4      C3    25    6    1    0     113.013     -2.568      0.010     -0.033      0.500
 C3   O3 #4      P1     1    6   25    0     113.013     -2.568      0.024     -0.046      0.300
 C4   N1 #6      H7     3   10   28    0     117.406     -2.871     -0.008      0.008      0.137
 H7   N1 #6      C4    28   10    3    0     117.406     -2.871     -0.006      0.003      0.066
 C4   N1 #6      H8     3   10   28    0     121.755      1.478     -0.008     -0.004      0.137
 H8   N1 #6      C4    28   10    3    0     121.755      1.478     -0.005     -0.001      0.066
 H7   N1 #6      H8    28   10   28    0     119.044      3.414     -0.006     -0.004      0.081
 H8   N1 #6      H7    28   10   28    0     119.044      3.414     -0.005     -0.003      0.081
 P1   C1 #7      C2    25    2    2    0     110.037    -13.793      0.029     -0.496      0.500
 C2   C1 #7      P1     2    2   25    0     110.037    -13.793      0.008     -0.085      0.300
 P1   C1 #7      H9    25    2    5    0     122.054     -1.946      0.029     -0.049      0.350
 H9   C1 #7      P1     5    2   25    0     122.054     -1.946     -0.008      0.002      0.050
 C2   C1 #7      H9     2    2    5    0     127.904      6.900      0.008      0.029      0.207
 H9   C1 #7      C2     5    2    2    0     127.904      6.900     -0.008     -0.023      0.157
 C1   C2 #8      C3     2    2    1    0     113.769     -8.372      0.008     -0.036      0.207
 C3   C2 #8      C1     1    2    2    0     113.769     -8.372      0.030     -0.129      0.203
 C1   C2 #8      C4     2    2    3    2     124.459     13.162      0.008      0.042      0.155
 C4   C2 #8      C1     3    2    2    2     124.459     13.162      0.004      0.016      0.112
 C3   C2 #8      C4     1    2    3    2     121.764      5.660      0.030      0.105      0.244
 C4   C2 #8      C3     3    2    1    2     121.764      5.660      0.004      0.018      0.292
 O3   C3 #9      C2     6    1    2    0     107.384     -1.315      0.024     -0.031      0.387
 C2   C3 #9      O3     2    1    6    0     107.384     -1.315      0.030     -0.018      0.183
 O3   C3 #9      C5     6    1    1    0     106.087     -2.046      0.024     -0.051      0.417
 C5   C3 #9      O3     1    1    6    0     106.087     -2.046      0.022     -0.020      0.173
 O3   C3 #9      C6     6    1    1    0     106.953     -1.180      0.024     -0.030      0.417
 C6   C3 #9      O3     1    1    6    0     106.953     -1.180      0.022     -0.011      0.173
 C2   C3 #9      C5     2    1    1    0     112.432      2.987      0.030      0.045      0.197
 C5   C3 #9      C2     1    1    2    0     112.432      2.987      0.022      0.023      0.136
 C2   C3 #9      C6     2    1    1    0     112.532      3.087      0.030      0.046      0.197
 C6   C3 #9      C2     1    1    2    0     112.532      3.087      0.022      0.023      0.136
 C5   C3 #9      C6     1    1    1    0     111.016      1.408      0.022      0.016      0.206
 C6   C3 #9      C5     1    1    1    0     111.016      1.408      0.022      0.016      0.206
 O4   C4 #10     N1     7    3   10    0     120.954     -6.198      0.002     -0.024      0.771
 N1   C4 #10     O4    10    3    7    0     120.954     -6.198     -0.008      0.042      0.353
 O4   C4 #10     C2     7    3    2    1     123.385      0.762      0.002      0.003      0.794
 C2   C4 #10     O4     2    3    7    1     123.385      0.762      0.004      0.002      0.214
 N1   C4 #10     C2    10    3    2    1     115.571      3.850     -0.008     -0.045      0.600
 C2   C4 #10     N1     2    3   10    1     115.571      3.850      0.004      0.013      0.298
 C3   C5 #11     H1     1    1    5    0     110.954      0.405      0.022      0.005      0.227
 H1   C5 #11     C3     5    1    1    0     110.954      0.405      0.004      0.000      0.070
 C3   C5 #11     H2     1    1    5    0     110.686      0.137      0.022      0.002      0.227
 H2   C5 #11     C3     5    1    1    0     110.686      0.137      0.003      0.000      0.070
 C3   C5 #11     H3     1    1    5    0     112.326      1.777      0.022      0.022      0.227
 H3   C5 #11     C3     5    1    1    0     112.326      1.777      0.002      0.000      0.070
 H1   C5 #11     H2     5    1    5    0     106.239     -2.597      0.004     -0.003      0.115
 H2   C5 #11     H1     5    1    5    0     106.239     -2.597      0.003     -0.003      0.115
 H1   C5 #11     H3     5    1    5    0     108.332     -0.504      0.004     -0.001      0.115
 H3   C5 #11     H1     5    1    5    0     108.332     -0.504      0.002      0.000      0.115
 H2   C5 #11     H3     5    1    5    0     108.063     -0.773      0.003     -0.001      0.115
 H3   C5 #11     H2     5    1    5    0     108.063     -0.773      0.002      0.000      0.115
 C3   C6 #12     H4     1    1    5    0     110.649      0.100      0.022      0.001      0.227
 H4   C6 #12     C3     5    1    1    0     110.649      0.100      0.003      0.000      0.070
 C3   C6 #12     H5     1    1    5    0     112.293      1.744      0.022      0.022      0.227
 H5   C6 #12     C3     5    1    1    0     112.293      1.744      0.001      0.000      0.070
 C3   C6 #12     H6     1    1    5    0     111.064      0.515      0.022      0.006      0.227
 H6   C6 #12     C3     5    1    1    0     111.064      0.515      0.003      0.000      0.070
 H4   C6 #12     H5     5    1    5    0     108.117     -0.719      0.003     -0.001      0.115
 H5   C6 #12     H4     5    1    5    0     108.117     -0.719      0.001      0.000      0.115
 H4   C6 #12     H6     5    1    5    0     106.213     -2.623      0.003     -0.003      0.115
 H6   C6 #12     H4     5    1    5    0     106.213     -2.623      0.003     -0.003      0.115
 H5   C6 #12     H6     5    1    5    0     108.262     -0.574      0.001      0.000      0.115
 H6   C6 #12     H5     5    1    5    0     108.262     -0.574      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.2951


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   H7   H8 #20         3 10 28 28       -13.060      -0.071     -0.019
 C4   N1   H8   H7 #19         3 10 28 28        13.646      -0.078     -0.019
 H7   N1   H8   C4 #10        28 10 28  3       -13.266      -0.073     -0.019
 P1   C1   C2   H9 #21        25  2  2  5         0.631       0.000      0.020
 P1   C1   H9   C2 #8         25  2  5  2        -0.699       0.000      0.020
 C2   C1   H9   P1 #1          2  2  5 25         0.751       0.000      0.020
 C1   C2   C3   C4 #10         2  2  1  3         0.773       0.000      0.026
 C1   C2   C4   C3 #9          2  2  3  1        -0.858       0.000      0.026
 C3   C2   C4   C1 #7          1  2  3  2         0.832       0.000      0.026
 O4   C4   N1   C2 #8          7  3 10  2        -2.993       0.023      0.116
 O4   C4   C2   N1 #6          7  3  2 10         3.074       0.024      0.116
 N1   C4   C2   O4 #5         10  3  2  7        -2.846       0.021      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1527


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O3 #4      C3 #9      C2       25   6   1   2     5     -14.051     0.336   0.000  -0.200   0.400
 P1   O3 #4      C3 #9      C5       25   6   1   1     0    -134.477     0.173   0.000   0.000   0.200
 P1   O3 #4      C3 #9      C6       25   6   1   1     0     106.961     0.178   0.000   0.000   0.200
 P1   C1 #7      C2 #8      C3       25   2   2   1     5      -1.374     0.007   0.000  12.000   0.000
 P1   C1 #7      C2 #8      C4       25   2   2   3     0     179.563     0.001   0.000  12.000   0.000
 O1   P1 #1      O3 #4      C3       32  25   6   1     0    -104.073     1.828   1.205   0.914   0.612
 O1   P1 #1      C1 #7      C2       32  25   2   2     0     103.876     0.000   0.000   0.000   0.000
 O1   P1 #1      C1 #7      H9       32  25   2   5     0     -75.380     0.000   0.000   0.000   0.000
 O2   P1 #1      O3 #4      C3       32  25   6   1     0     127.900     1.388   1.205   0.914   0.612
 O2   P1 #1      C1 #7      C2       32  25   2   2     0    -116.003     0.000   0.000   0.000   0.000
 O2   P1 #1      C1 #7      H9       32  25   2   5     0      64.741     0.000   0.000   0.000   0.000
 O3   P1 #1      C1 #7      C2        6  25   2   2     0      -6.030     0.000   0.000   0.000   0.000
 O3   P1 #1      C1 #7      H9        6  25   2   5     0     174.714     0.000   0.000   0.000   0.000
 O3   C3 #9      C2 #8      C1        6   1   2   2     5       9.525    -0.610   0.000   0.000  -0.650
 O3   C3 #9      C2 #8      C4        6   1   2   3     2    -171.384     0.000   0.000   0.000   0.000
 O3   C3 #9      C5 #11     H1        6   1   1   5     0      62.506     0.367  -0.654   1.072   0.279
 O3   C3 #9      C5 #11     H2        6   1   1   5     0     -55.184     0.213  -0.654   1.072   0.279
 O3   C3 #9      C5 #11     H3        6   1   1   5     0    -176.071     0.007  -0.654   1.072   0.279
 O3   C3 #9      C6 #12     H4        6   1   1   5     0      54.723     0.204  -0.654   1.072   0.279
 O3   C3 #9      C6 #12     H5        6   1   1   5     0     175.631     0.009  -0.654   1.072   0.279
 O3   C3 #9      C6 #12     H6        6   1   1   5     0     -62.980     0.377  -0.654   1.072   0.279
 O4   C4 #10     N1 #6      H7        7   3  10  28     0       3.260     0.999   1.435   4.975  -0.454
 O4   C4 #10     N1 #6      H8        7   3  10  28     0     167.848     0.192   1.435   4.975  -0.454
 O4   C4 #10     C2 #8      C1        7   3   2   2     1     156.442     0.331   0.362   1.978   0.000
 O4   C4 #10     C2 #8      C3        7   3   2   1     1     -22.549    -0.307  -0.401   2.028  -0.318
 N1   C4 #10     C2 #8      C1       10   3   2   2     1     -26.967     0.635   0.095   1.583   0.380
 N1   C4 #10     C2 #8      C3       10   3   2   1     1     154.042     0.179  -0.084   2.214  -0.610
 C1   P1 #1      O3 #4      C3        2  25   6   1     5      11.972     0.209   0.000   0.000   0.231
 C1   C2 #8      C3 #9      C5        2   2   1   1     0     125.844    -0.538  -0.494   0.274  -0.630
 C1   C2 #8      C3 #9      C6        2   2   1   1     0    -107.906    -0.492  -0.494   0.274  -0.630
 C2   C3 #9      C5 #11     H1        2   1   1   5     0     -54.588    -0.017   0.321  -0.411   0.144
 C2   C3 #9      C5 #11     H2        2   1   1   5     0    -172.278     0.000   0.321  -0.411   0.144
 C2   C3 #9      C5 #11     H3        2   1   1   5     0      66.835    -0.119   0.321  -0.411   0.144
 C2   C3 #9      C6 #12     H4        2   1   1   5     0     172.409     0.000   0.321  -0.411   0.144
 C2   C3 #9      C6 #12     H5        2   1   1   5     0     -66.683    -0.118   0.321  -0.411   0.144
 C2   C3 #9      C6 #12     H6        2   1   1   5     0      54.706    -0.018   0.321  -0.411   0.144
 C2   C4 #10     N1 #6      H7        2   3  10  28     2    -173.422     0.096  -0.287   7.142   0.120
 C2   C4 #10     N1 #6      H8        2   3  10  28     2      -8.834    -0.003  -0.287   7.142   0.120
 C3   C2 #8      C1 #7      H9        1   2   2   5     0     177.826     0.017   0.000  12.000   0.000
 C4   C2 #8      C1 #7      H9        3   2   2   5     0      -1.236     0.006   0.000  12.000   0.000
 C4   C2 #8      C3 #9      C5        3   2   1   1     2     -55.065     0.000   0.000   0.000   0.000
 C4   C2 #8      C3 #9      C6        3   2   1   1     2      71.185     0.000   0.000   0.000   0.000
 C5   C3 #9      C6 #12     H4        1   1   1   5     0     -60.582    -0.002   0.639  -0.630   0.264
 C5   C3 #9      C6 #12     H5        1   1   1   5     0      60.326     0.002   0.639  -0.630   0.264
 C5   C3 #9      C6 #12     H6        1   1   1   5     0    -178.285     0.000   0.639  -0.630   0.264
 C6   C3 #9      C5 #11     H1        1   1   1   5     0     178.348     0.000   0.639  -0.630   0.264
 C6   C3 #9      C5 #11     H2        1   1   1   5     0      60.658    -0.003   0.639  -0.630   0.264
 C6   C3 #9      C5 #11     H3        1   1   1   5     0     -60.229     0.003   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     5.5309


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -116.192     7.212    23.657   -16.445  -126.433     3.029

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      P1 #1       4.586   -0.069    0.012   -0.081  -75.531  3.816  0.136 
 C1 #7      O4 #5       3.575   -0.030    0.191   -0.221   11.633  3.916  0.061 
 C1 #7      N1 #6       2.873    2.100    3.357   -1.257   20.242  4.055  0.068 
 C2 #8      O1 #2       3.519   -0.001    0.274   -0.275    8.206  3.955  0.064 
 C2 #8      O2 #3       3.615   -0.033    0.198   -0.231    7.992  3.955  0.064 
 C3 #9      O1 #2       3.425   -0.021    0.248   -0.269  -28.473  3.795  0.069 
 C3 #9      O2 #3       3.629   -0.063    0.122   -0.185  -26.894  3.795  0.069 
 C3 #9      O4 #5       2.988    0.418    0.997   -0.579  -19.545  3.747  0.067 
 C3 #9      N1 #6       3.763   -0.066    0.115   -0.181  -21.855  3.914  0.070 
 C4 #10     P1 #1       4.002   -0.124    0.084   -0.208   49.881  3.869  0.130 
 C4 #10     O3 #4       3.776   -0.067    0.073   -0.140  -22.090  3.799  0.067 
 C5 #11     P1 #1       3.720   -0.126    0.198   -0.324    0.000  3.842  0.131 
 C5 #11     O2 #3       4.350   -0.045    0.012   -0.056    0.000  3.795  0.069 
 C5 #11     O4 #5       3.250    0.048    0.384   -0.336    0.000  3.747  0.067 
 C5 #11     N1 #6       4.181   -0.061    0.030   -0.091    0.000  3.914  0.070 
 C5 #11     C1 #7       3.534    0.049    0.385   -0.336    0.000  4.075  0.067 
 C5 #11     C4 #10      3.128    0.501    1.128   -0.627    0.000  3.961  0.068 
 C6 #12     P1 #1       3.480   -0.048    0.452   -0.500    0.000  3.842  0.131 
 C6 #12     O1 #2       3.733   -0.069    0.085   -0.154    0.000  3.795  0.069 
 C6 #12     O4 #5       3.203    0.087    0.456   -0.369    0.000  3.747  0.067 
 C6 #12     C1 #7       3.396    0.175    0.610   -0.435    0.000  4.075  0.067 
 C6 #12     C4 #10      3.268    0.224    0.697   -0.473    0.000  3.961  0.068 
 H1 #13     P1 #1       3.731   -0.051    0.022   -0.072    0.000  3.449  0.061 
 H1 #13     O3 #4       2.655    0.216    0.521   -0.304    0.000  3.325  0.035 
 H1 #13     C1 #7       3.527   -0.018    0.061   -0.079    0.000  3.793  0.025 
 H1 #13     C2 #8       2.755    0.572    0.960   -0.389    0.000  3.793  0.025 
 H1 #13     C4 #10      3.351   -0.017    0.076   -0.093    0.000  3.633  0.027 
 H1 #13     C6 #12      3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H2 #14     O3 #4       2.592    0.319    0.674   -0.355    0.000  3.325  0.035 
 H2 #14     C2 #8       3.474   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H2 #14     C6 #12      2.782    0.288    0.586   -0.298    0.000  3.599  0.028 
 H3 #15     O3 #4       3.353   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H3 #15     O4 #5       2.687    0.138    0.402   -0.264    0.000  3.280  0.036 
 H3 #15     C2 #8       2.869    0.342    0.642   -0.300    0.000  3.793  0.025 
 H3 #15     C4 #10      2.935    0.137    0.356   -0.219    0.000  3.633  0.027 
 H3 #15     C6 #12      2.802    0.259    0.543   -0.285    0.000  3.599  0.028 
 H4 #16     P1 #1       3.937   -0.040    0.011   -0.051    0.000  3.449  0.061 
 H4 #16     O3 #4       2.604    0.296    0.641   -0.344    0.000  3.325  0.035 
 H4 #16     C2 #8       3.475   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H4 #16     C5 #11      2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H4 #16     H2 #14      2.590    0.012    0.117   -0.105    0.000  2.970  0.022 
 H5 #17     O3 #4       3.363   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H5 #17     O4 #5       2.626    0.212    0.519   -0.306    0.000  3.280  0.036 
 H5 #17     C1 #7       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #17     C2 #8       2.869    0.342    0.642   -0.300    0.000  3.793  0.025 
 H5 #17     C4 #10      3.089    0.042    0.200   -0.158    0.000  3.633  0.027 
 H5 #17     C5 #11      2.802    0.258    0.543   -0.285    0.000  3.599  0.028 
 H5 #17     H3 #15      2.638    0.001    0.094   -0.093    0.000  2.970  0.022 
 H6 #18     P1 #1       3.311   -0.057    0.102   -0.158    0.000  3.449  0.061 
 H6 #18     O1 #2       3.157   -0.027    0.078   -0.105    0.000  3.368  0.034 
 H6 #18     O3 #4       2.676    0.188    0.477   -0.289    0.000  3.325  0.035 
 H6 #18     C1 #7       3.289    0.018    0.143   -0.124    0.000  3.793  0.025 
 H6 #18     C2 #8       2.759    0.561    0.946   -0.385    0.000  3.793  0.025 
 H6 #18     C4 #10      3.575   -0.027    0.034   -0.061    0.000  3.633  0.027 
 H6 #18     C5 #11      3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H7 #19     O4 #5       2.461   -0.019    0.017   -0.036  -20.921  2.443  0.019 
 H7 #19     C2 #8       3.315   -0.031    0.044   -0.074   -3.391  3.403  0.031 
 H8 #20     C1 #7       2.607    0.366    0.718   -0.352  -13.734  3.403  0.031 
 H8 #20     C2 #8       2.577    0.429    0.809   -0.379   -4.343  3.403  0.031 
 H9 #21     O1 #2       3.285   -0.034    0.047   -0.081  -10.640  3.368  0.034 
 H9 #21     O2 #3       3.215   -0.031    0.062   -0.093  -10.868  3.368  0.034 
 H9 #21     O3 #4       3.537   -0.031    0.016   -0.047   -5.740  3.325  0.035 
 H9 #21     N1 #6       2.760    0.295    0.606   -0.311  -14.179  3.563  0.030 
 H9 #21     C3 #9       3.435   -0.025    0.051   -0.076    4.484  3.599  0.028 
 H9 #21     C4 #10      2.858    0.215    0.476   -0.260    7.908  3.633  0.027 
 H9 #21     H8 #20      2.260    0.102    0.269   -0.167    7.980  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KEMFAJ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    S2 #2        18    O3 #3        32    O4 #4        32
 N1 #5        66    N2 #6        66    N3 #7        62    N4 #8        40
 C1 #9        63    C2 #10       63    C3 #11       37    C4 #12       37
 C5 #13       37    C6 #14       37    C7 #15       37    C8 #16       37
 C9 #17        1    C10 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H9 #23       28    H10 #24      28
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 H15 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   S2 #2       SO2N   O3 #3       O2S    O4 #4       O2S 
 N1 #5       N5B    N2 #6       N5B    N3 #7       NM     N4 #8       NC=C
 C1 #9       C5A    C2 #10      C5A    C3 #11      CB     C4 #12      CB  
 C5 #13      CB     C6 #14      CB     C7 #15      CB     C8 #16      CB  
 C9 #17      CR     C10 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H9 #23      HNCC   H10 #24     HNCC
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 H15 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    S2 #2      0.849    O3 #3     -0.650    O4 #4     -0.650
 N1 #5     -0.338    N2 #6     -0.338    N3 #7     -0.235    N4 #8     -0.900
 C1 #9      0.198    C2 #10     0.073    C3 #11    -0.009    C4 #12    -0.150
 C5 #13    -0.150    C6 #14     0.100    C7 #15    -0.150    C8 #16    -0.150
 C9 #17     0.180    C10 #18    0.000    H1 #19     0.150    H2 #20     0.150
 H3 #21     0.150    H4 #22     0.150    H9 #23     0.400    H10 #24    0.400
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7     -1.000    N4 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     45.98424
 
 Bond Stretching          2.77305
 Angle Bending           11.43687
 Out-of-Plane Bending     0.89773
 Stretch-Bend            -0.34736
 Bond Torsion
     Rotatable Bonds      7.07859
     Ring Bonds           0.70503
     Total Torsion        7.78362
 Nonbonded
     vdW Repulsion       49.55697
     vdW Attraction     -29.16862
     Net vdW             20.38834
 Electrostatic            3.05198
 
     RMS gradient =  3.34E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #9         44   63     0      1.716    1.717   -0.001     0.001     3.589
 S1 #1      C2 #10        44   63     0      1.723    1.717    0.006     0.010     3.589
 S2 #2      O3 #3         18   32     0      1.465    1.450    0.015     0.172    10.748
 S2 #2      O4 #4         18   32     0      1.466    1.450    0.016     0.192    10.748
 S2 #2      N3 #7         18   62     0      1.600    1.570    0.030     0.339     5.510
 S2 #2      C3 #11        18   37     0      1.817    1.770    0.047     0.482     3.281
 N1 #5      N2 #6         66   66     0      1.382    1.368    0.014     0.051     3.874
 N1 #5      C1 #9         66   63     0      1.316    1.313    0.003     0.004     8.326
 N2 #6      C2 #10        66   63     0      1.319    1.313    0.006     0.024     8.326
 N3 #7      C2 #10        62   63     0      1.352    1.341    0.011     0.054     6.947
 N4 #8      C6 #14        40   37     0      1.405    1.398    0.007     0.021     6.168
 N4 #8      H9 #23        40   28     0      1.014    1.018   -0.004     0.006     6.576
 N4 #8      H10 #24       40   28     0      1.014    1.018   -0.004     0.008     6.576
 C1 #9      C9 #17        63    1     0      1.490    1.471    0.019     0.110     4.481
 C3 #11     C4 #12        37   37     0      1.394    1.374    0.020     0.153     5.573
 C3 #11     C8 #16        37   37     0      1.395    1.374    0.021     0.165     5.573
 C4 #12     C5 #13        37   37     0      1.397    1.374    0.023     0.204     5.573
 C4 #12     H1 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #13     C6 #14        37   37     0      1.400    1.374    0.026     0.251     5.573
 C5 #13     H2 #20        37    5     0      1.085    1.084    0.001     0.001     5.306
 C6 #14     C7 #15        37   37     0      1.400    1.374    0.026     0.253     5.573
 C7 #15     C8 #16        37   37     0      1.397    1.374    0.023     0.208     5.573
 C7 #15     H3 #21        37    5     0      1.085    1.084    0.001     0.001     5.306
 C8 #16     H4 #22        37    5     0      1.086    1.084    0.002     0.001     5.306
 C9 #17     C10 #18        1    1     0      1.521    1.508    0.013     0.048     4.258
 C9 #17     H11 #25        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #17     H12 #26        1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #18    H13 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #18    H14 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #18    H15 #29        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.7731


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    63   44   63    0      87.534     88.495     -0.961      0.040      1.962
 O3   S2 #2      O4    32   18   32    0     112.900    120.924     -8.024      2.339      1.569
 O3   S2 #2      N3    32   18   62    0     116.960    121.426     -4.466      0.598      1.326
 O3   S2 #2      C3    32   18   37    0     102.601    105.280     -2.679      0.240      1.497
 O4   S2 #2      N3    32   18   62    0     113.114    121.426     -8.312      2.125      1.326
 O4   S2 #2      C3    32   18   37    0     101.640    105.280     -3.640      0.446      1.497
 N3   S2 #2      C3    62   18   37    0     107.656    110.665     -3.009      0.239      1.178
 N2   N1 #5      C1    66   66   63    0     111.834    106.735      5.099      0.773      1.406
 N1   N2 #6      C2    66   66   63    0     112.610    106.735      5.875      1.020      1.406
 S2   N3 #7      C2    18   62   63    0     111.899    106.284      5.615      0.948      1.427
 C6   N4 #8      H9    37   40   28    0     112.432    110.288      2.144      0.066      0.662
 C6   N4 #8      H10   37   40   28    0     112.574    110.288      2.286      0.075      0.662
 H9   N4 #8      H10   28   40   28    0     112.770    109.160      3.610      0.156      0.560
 S1   C1 #9      N1    44   63   66    0     114.371    114.516     -0.145      0.000      0.854
 S1   C1 #9      C9    44   63    1    0     121.118    122.101     -0.983      0.019      0.902
 N1   C1 #9      C9    66   63    1    0     124.508    127.610     -3.102      0.186      0.865
 S1   C2 #10     N2    44   63   66    0     113.432    114.516     -1.084      0.022      0.854
 S1   C2 #10     N3    44   63   62    0     120.136    122.899     -2.763      0.169      0.991
 N2   C2 #10     N3    66   63   62    0     126.111    128.662     -2.551      0.142      0.976
 S2   C3 #11     C4    18   37   37    0     119.633    113.991      5.642      0.690      1.029
 S2   C3 #11     C8    18   37   37    0     119.597    113.991      5.606      0.681      1.029
 C4   C3 #11     C8    37   37   37    0     120.743    119.977      0.766      0.009      0.669
 C3   C4 #12     C5    37   37   37    0     119.377    119.977     -0.600      0.005      0.669
 C3   C4 #12     H1    37   37    5    0     119.952    120.571     -0.619      0.005      0.563
 C5   C4 #12     H1    37   37    5    0     120.649    120.571      0.078      0.000      0.563
 C4   C5 #13     C6    37   37   37    0     120.675    119.977      0.698      0.007      0.669
 C4   C5 #13     H2    37   37    5    0     118.649    120.571     -1.922      0.046      0.563
 C6   C5 #13     H2    37   37    5    0     120.676    120.571      0.105      0.000      0.563
 N4   C6 #14     C5    40   37   37    0     120.184    121.633     -1.449      0.049      1.045
 N4   C6 #14     C7    40   37   37    0     120.116    121.633     -1.517      0.053      1.045
 C5   C6 #14     C7    37   37   37    0     118.957    119.977     -1.020      0.015      0.669
 C6   C7 #15     C8    37   37   37    0     120.666    119.977      0.689      0.007      0.669
 C6   C7 #15     H3    37   37    5    0     120.509    120.571     -0.062      0.000      0.563
 C8   C7 #15     H3    37   37    5    0     118.823    120.571     -1.748      0.038      0.563
 C3   C8 #16     C7    37   37   37    0     119.365    119.977     -0.612      0.006      0.669
 C3   C8 #16     H4    37   37    5    0     120.115    120.571     -0.456      0.003      0.563
 C7   C8 #16     H4    37   37    5    0     120.519    120.571     -0.052      0.000      0.563
 C1   C9 #17     C10   63    1    1    0     111.507    110.058      1.449      0.046      1.006
 C1   C9 #17     H11   63    1    5    0     110.956    110.467      0.489      0.003      0.621
 C1   C9 #17     H12   63    1    5    0     108.950    110.467     -1.517      0.032      0.621
 C10  C9 #17     H11    1    1    5    0     109.596    110.549     -0.953      0.013      0.636
 C10  C9 #17     H12    1    1    5    0     109.135    110.549     -1.414      0.028      0.636
 H11  C9 #17     H12    5    1    5    0     106.553    108.836     -2.283      0.060      0.516
 C9   C10 #18    H13    1    1    5    0     111.206    110.549      0.657      0.006      0.636
 C9   C10 #18    H14    1    1    5    0     110.264    110.549     -0.285      0.001      0.636
 C9   C10 #18    H15    1    1    5    0     111.294    110.549      0.745      0.008      0.636
 H13  C10 #18    H14    5    1    5    0     108.073    108.836     -0.763      0.007      0.516
 H13  C10 #18    H15    5    1    5    0     107.823    108.836     -1.013      0.012      0.516
 H14  C10 #18    H15    5    1    5    0     108.053    108.836     -0.783      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.4369


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    63   44   63    0      87.534     -0.961     -0.001      0.002      0.591
 C2   S1 #1      C1    63   44   63    0      87.534     -0.961      0.006     -0.009      0.591
 O3   S2 #2      O4    32   18   32    0     112.900     -8.024      0.015     -0.123      0.404
 O4   S2 #2      O3    32   18   32    0     112.900     -8.024      0.016     -0.130      0.404
 O3   S2 #2      N3    32   18   62    0     116.960     -4.466      0.015     -0.051      0.300
 N3   S2 #2      O3    62   18   32    0     116.960     -4.466      0.030     -0.101      0.300
 O3   S2 #2      C3    32   18   37    0     102.601     -2.679      0.015     -0.031      0.300
 C3   S2 #2      O3    37   18   32    0     102.601     -2.679      0.047     -0.096      0.300
 O4   S2 #2      N3    32   18   62    0     113.114     -8.312      0.016     -0.100      0.300
 N3   S2 #2      O4    62   18   32    0     113.114     -8.312      0.030     -0.189      0.300
 O4   S2 #2      C3    32   18   37    0     101.640     -3.640      0.016     -0.044      0.300
 C3   S2 #2      O4    37   18   32    0     101.640     -3.640      0.047     -0.130      0.300
 N3   S2 #2      C3    62   18   37    0     107.656     -3.009      0.030     -0.068      0.300
 C3   S2 #2      N3    37   18   62    0     107.656     -3.009      0.047     -0.107      0.300
 N2   N1 #5      C1    66   66   63    0     111.834      5.099      0.014      0.013      0.077
 C1   N1 #5      N2    63   66   66    0     111.834      5.099      0.003      0.008      0.234
 N1   N2 #6      C2    66   66   63    0     112.610      5.875      0.014      0.016      0.077
 C2   N2 #6      N1    63   66   66    0     112.610      5.875      0.006      0.022      0.234
 S2   N3 #7      C2    18   62   63    0     111.899      5.615      0.030      0.212      0.500
 C2   N3 #7      S2    63   62   18    0     111.899      5.615      0.011      0.045      0.300
 C6   N4 #8      H9    37   40   28    0     112.432      2.144      0.007      0.016      0.423
 H9   N4 #8      C6    28   40   37    0     112.432      2.144     -0.004     -0.004      0.186
 C6   N4 #8      H10   37   40   28    0     112.574      2.286      0.007      0.017      0.423
 H10  N4 #8      C6    28   40   37    0     112.574      2.286     -0.004     -0.004      0.186
 H9   N4 #8      H10   28   40   28    0     112.770      3.610     -0.004     -0.003      0.094
 H10  N4 #8      H9    28   40   28    0     112.770      3.610     -0.004     -0.003      0.094
 S1   C1 #9      N1    44   63   66    0     114.371     -0.145     -0.001      0.000      0.542
 N1   C1 #9      S1    66   63   44    0     114.371     -0.145      0.003      0.000      0.365
 S1   C1 #9      C9    44   63    1    0     121.118     -0.983     -0.001      0.002      0.500
 C9   C1 #9      S1     1   63   44    0     121.118     -0.983      0.019     -0.014      0.300
 N1   C1 #9      C9    66   63    1    0     124.508     -3.102      0.003     -0.006      0.300
 C9   C1 #9      N1     1   63   66    0     124.508     -3.102      0.019     -0.044      0.300
 S1   C2 #10     N2    44   63   66    0     113.432     -1.084      0.006     -0.009      0.542
 N2   C2 #10     S1    66   63   44    0     113.432     -1.084      0.006     -0.006      0.365
 S1   C2 #10     N3    44   63   62    0     120.136     -2.763      0.006     -0.021      0.500
 N3   C2 #10     S1    62   63   44    0     120.136     -2.763      0.011     -0.022      0.300
 N2   C2 #10     N3    66   63   62    0     126.111     -2.551      0.006     -0.012      0.300
 N3   C2 #10     N2    62   63   66    0     126.111     -2.551      0.011     -0.020      0.300
 S2   C3 #11     C4    18   37   37    0     119.633      5.642      0.047      0.336      0.500
 C4   C3 #11     S2    37   37   18    0     119.633      5.642      0.020      0.085      0.300
 S2   C3 #11     C8    18   37   37    0     119.597      5.606      0.047      0.333      0.500
 C8   C3 #11     S2    37   37   18    0     119.597      5.606      0.021      0.087      0.300
 C4   C3 #11     C8    37   37   37    0     120.743      0.766      0.020     -0.016     -0.411
 C8   C3 #11     C4    37   37   37    0     120.743      0.766      0.021     -0.016     -0.411
 C3   C4 #12     C5    37   37   37    0     119.377     -0.600      0.020      0.012     -0.411
 C5   C4 #12     C3    37   37   37    0     119.377     -0.600      0.023      0.014     -0.411
 C3   C4 #12     H1    37   37    5    0     119.952     -0.619      0.020     -0.008      0.250
 H1   C4 #12     C3     5   37   37    0     119.952     -0.619      0.003     -0.001      0.279
 C5   C4 #12     H1    37   37    5    0     120.649      0.078      0.023      0.001      0.250
 H1   C4 #12     C5     5   37   37    0     120.649      0.078      0.003      0.000      0.279
 C4   C5 #13     C6    37   37   37    0     120.675      0.698      0.023     -0.017     -0.411
 C6   C5 #13     C4    37   37   37    0     120.675      0.698      0.026     -0.018     -0.411
 C4   C5 #13     H2    37   37    5    0     118.649     -1.922      0.023     -0.028      0.250
 H2   C5 #13     C4     5   37   37    0     118.649     -1.922      0.001     -0.002      0.279
 C6   C5 #13     H2    37   37    5    0     120.676      0.105      0.026      0.002      0.250
 H2   C5 #13     C6     5   37   37    0     120.676      0.105      0.001      0.000      0.279
 N4   C6 #14     C5    40   37   37    0     120.184     -1.449      0.007     -0.023      0.901
 C5   C6 #14     N4    37   37   40    0     120.184     -1.449      0.026     -0.040      0.429
 N4   C6 #14     C7    40   37   37    0     120.116     -1.517      0.007     -0.024      0.901
 C7   C6 #14     N4    37   37   40    0     120.116     -1.517      0.026     -0.042      0.429
 C5   C6 #14     C7    37   37   37    0     118.957     -1.020      0.026      0.027     -0.411
 C7   C6 #14     C5    37   37   37    0     118.957     -1.020      0.026      0.027     -0.411
 C6   C7 #15     C8    37   37   37    0     120.666      0.689      0.026     -0.018     -0.411
 C8   C7 #15     C6    37   37   37    0     120.666      0.689      0.023     -0.017     -0.411
 C6   C7 #15     H3    37   37    5    0     120.509     -0.062      0.026     -0.001      0.250
 H3   C7 #15     C6     5   37   37    0     120.509     -0.062      0.001      0.000      0.279
 C8   C7 #15     H3    37   37    5    0     118.823     -1.748      0.023     -0.026      0.250
 H3   C7 #15     C8     5   37   37    0     118.823     -1.748      0.001     -0.001      0.279
 C3   C8 #16     C7    37   37   37    0     119.365     -0.612      0.021      0.013     -0.411
 C7   C8 #16     C3    37   37   37    0     119.365     -0.612      0.023      0.015     -0.411
 C3   C8 #16     H4    37   37    5    0     120.115     -0.456      0.021     -0.006      0.250
 H4   C8 #16     C3     5   37   37    0     120.115     -0.456      0.002     -0.001      0.279
 C7   C8 #16     H4    37   37    5    0     120.519     -0.052      0.023     -0.001      0.250
 H4   C8 #16     C7     5   37   37    0     120.519     -0.052      0.002      0.000      0.279
 C1   C9 #17     C10   63    1    1    0     111.507      1.449      0.019      0.021      0.300
 C10  C9 #17     C1     1    1   63    0     111.507      1.449      0.013      0.014      0.300
 C1   C9 #17     H11   63    1    5    0     110.956      0.489      0.019      0.007      0.300
 H11  C9 #17     C1     5    1   63    0     110.956      0.489      0.003      0.000      0.100
 C1   C9 #17     H12   63    1    5    0     108.950     -1.517      0.019     -0.021      0.300
 H12  C9 #17     C1     5    1   63    0     108.950     -1.517      0.004     -0.001      0.100
 C10  C9 #17     H11    1    1    5    0     109.596     -0.953      0.013     -0.007      0.227
 H11  C9 #17     C10    5    1    1    0     109.596     -0.953      0.003     -0.001      0.070
 C10  C9 #17     H12    1    1    5    0     109.135     -1.414      0.013     -0.010      0.227
 H12  C9 #17     C10    5    1    1    0     109.135     -1.414      0.004     -0.001      0.070
 H11  C9 #17     H12    5    1    5    0     106.553     -2.283      0.003     -0.002      0.115
 H12  C9 #17     H11    5    1    5    0     106.553     -2.283      0.004     -0.002      0.115
 C9   C10 #18    H13    1    1    5    0     111.206      0.657      0.013      0.005      0.227
 H13  C10 #18    C9     5    1    1    0     111.206      0.657      0.002      0.000      0.070
 C9   C10 #18    H14    1    1    5    0     110.264     -0.285      0.013     -0.002      0.227
 H14  C10 #18    C9     5    1    1    0     110.264     -0.285      0.002      0.000      0.070
 C9   C10 #18    H15    1    1    5    0     111.294      0.745      0.013      0.005      0.227
 H15  C10 #18    C9     5    1    1    0     111.294      0.745      0.002      0.000      0.070
 H13  C10 #18    H14    5    1    5    0     108.073     -0.763      0.002     -0.001      0.115
 H14  C10 #18    H13    5    1    5    0     108.073     -0.763      0.002      0.000      0.115
 H13  C10 #18    H15    5    1    5    0     107.823     -1.013      0.002     -0.001      0.115
 H15  C10 #18    H13    5    1    5    0     107.823     -1.013      0.002     -0.001      0.115
 H14  C10 #18    H15    5    1    5    0     108.053     -0.783      0.002      0.000      0.115
 H15  C10 #18    H14    5    1    5    0     108.053     -0.783      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3474


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C6   N4   H9   H10 #24       37 40 28 28        46.117       0.186      0.004
 C6   N4   H10  H9 #23        37 40 28 28       -46.178       0.187      0.004
 H9   N4   H10  C6 #14        28 40 28 37        46.264       0.188      0.004
 S1   C1   N1   C9 #17        44 63 66  1         0.475       0.000      0.050
 S1   C1   C9   N1 #5         44 63  1 66        -0.506       0.000      0.050
 N1   C1   C9   S1 #1         66 63  1 44         0.525       0.000      0.050
 S1   C2   N2   N3 #7         44 63 66 62        -5.287       0.031      0.050
 S1   C2   N3   N2 #6         44 63 62 66         5.610       0.034      0.050
 N2   C2   N3   S1 #1         66 63 62 44        -6.007       0.040      0.050
 S2   C3   C4   C8 #16        18 37 37 37         1.617       0.002      0.035
 S2   C3   C8   C4 #12        18 37 37 37        -1.617       0.002      0.035
 C4   C3   C8   S2 #2         37 37 37 18         1.636       0.002      0.035
 C3   C4   C5   H1 #19        37 37 37  5         1.459       0.001      0.015
 C3   C4   H1   C5 #13        37 37  5 37        -1.467       0.001      0.015
 C5   C4   H1   C3 #11        37 37  5 37         1.477       0.001      0.015
 C4   C5   C6   H2 #20        37 37 37  5        -0.210       0.000      0.015
 C4   C5   H2   C6 #14        37 37  5 37         0.205       0.000      0.015
 C6   C5   H2   C4 #12        37 37  5 37        -0.210       0.000      0.015
 N4   C6   C5   C7 #15        40 37 37 37         8.613       0.075      0.046
 N4   C6   C7   C5 #13        40 37 37 37        -8.607       0.075      0.046
 C5   C6   C7   N4 #8         37 37 37 40         8.509       0.073      0.046
 C6   C7   C8   H3 #21        37 37 37  5        -0.416       0.000      0.015
 C6   C7   H3   C8 #16        37 37  5 37         0.416       0.000      0.015
 C8   C7   H3   C6 #14        37 37  5 37        -0.409       0.000      0.015
 C3   C8   C7   H4 #22        37 37 37  5        -0.347       0.000      0.015
 C3   C8   H4   C7 #15        37 37  5 37         0.350       0.000      0.015
 C7   C8   H4   C3 #11        37 37  5 37        -0.351       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.8977


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #9      N1 #5      N2       44  63  66  66     0       1.328     0.004   0.000   7.000   0.000
 S1   C1 #9      C9 #17     C10      44  63   1   1     0     -94.633     0.000   0.000   0.000   0.000
 S1   C1 #9      C9 #17     H11      44  63   1   5     0      27.843     0.000   0.000   0.000   0.000
 S1   C1 #9      C9 #17     H12      44  63   1   5     0     144.848     0.000   0.000   0.000   0.000
 S1   C2 #10     N2 #6      N1       44  63  66  66     0      -4.653     0.046   0.000   7.000   0.000
 S1   C2 #10     N3 #7      S2       44  63  62  18     0      96.013     3.560   0.000   3.600   0.000
 S2   N3 #7      C2 #10     N2       18  62  63  66     0     -90.937     3.599   0.000   3.600   0.000
 S2   C3 #11     C4 #12     C5       18  37  37  37     0    -178.085     0.008   0.000   7.000   0.000
 S2   C3 #11     C4 #12     H1       18  37  37   5     0       3.598     0.028   0.000   7.000   0.000
 S2   C3 #11     C8 #16     C7       18  37  37  37     0     177.818     0.010   0.000   7.000   0.000
 S2   C3 #11     C8 #16     H4       18  37  37   5     0      -2.583     0.014   0.000   7.000   0.000
 O3   S2 #2      N3 #7      C2       32  18  62  63     0     -40.597     0.118   0.000   0.000   0.500
 O3   S2 #2      C3 #11     C4       32  18  37  37     0      33.246    -0.702  -0.173  -0.965  -0.610
 O3   S2 #2      C3 #11     C8       32  18  37  37     0    -144.894    -0.720  -0.173  -0.965  -0.610
 O4   S2 #2      N3 #7      C2       32  18  62  63     0    -174.369     0.011   0.000   0.000   0.500
 O4   S2 #2      C3 #11     C4       32  18  37  37     0     150.191    -0.552  -0.173  -0.965  -0.610
 O4   S2 #2      C3 #11     C8       32  18  37  37     0     -27.949    -0.713  -0.173  -0.965  -0.610
 N1   N2 #6      C2 #10     N3       66  66  63  62     0    -178.104     0.008   0.000   7.000   0.000
 N1   C1 #9      S1 #1      C2       66  63  44  63     0      -3.220     0.022   0.000   7.000   0.000
 N1   C1 #9      C9 #17     C10      66  63   1   1     0      85.981     0.000   0.000   0.000   0.000
 N1   C1 #9      C9 #17     H11      66  63   1   5     0    -151.543     0.000   0.000   0.000   0.000
 N1   C1 #9      C9 #17     H12      66  63   1   5     0     -34.538     0.000   0.000   0.000   0.000
 N2   N1 #5      C1 #9      C9       66  66  63   1     0    -179.249     0.001   0.000   7.000   0.000
 N2   C2 #10     S1 #1      C1       66  63  44  63     0       4.437     0.042   0.000   7.000   0.000
 N3   S2 #2      C3 #11     C4       62  18  37  37     0     -90.718    -1.355   0.000  -1.200  -0.300
 N3   S2 #2      C3 #11     C8       62  18  37  37     0      91.142    -1.358   0.000  -1.200  -0.300
 N3   C2 #10     S1 #1      C1       62  63  44  63     0     178.321     0.006   0.000   7.000   0.000
 N4   C6 #14     C5 #13     C4       40  37  37  37     0    -175.594     0.041   0.000   7.000   0.000
 N4   C6 #14     C5 #13     H2       40  37  37   5     0       4.650     0.046   0.000   7.000   0.000
 N4   C6 #14     C7 #15     C8       40  37  37  37     0     175.327     0.046   0.000   7.000   0.000
 N4   C6 #14     C7 #15     H3       40  37  37   5     0      -5.156     0.057   0.000   7.000   0.000
 C1   N1 #5      N2 #6      C2       63  66  66  63     0       2.145     0.010   0.000   7.000   0.000
 C1   C9 #17     C10 #18    H13      63   1   1   5     0     -58.913     0.000   0.000   0.000   0.300
 C1   C9 #17     C10 #18    H14      63   1   1   5     0    -178.778     0.000   0.000   0.000   0.300
 C1   C9 #17     C10 #18    H15      63   1   1   5     0      61.325     0.000   0.000   0.000   0.300
 C2   S1 #1      C1 #9      C9       63  44  63   1     0     177.335     0.015   0.000   7.000   0.000
 C2   N3 #7      S2 #2      C3       63  62  18  37     0      74.158     0.066   0.000   0.000   0.500
 C3   C4 #12     C5 #13     C6       37  37  37  37     0       2.884     0.018   0.000   7.000   0.000
 C3   C4 #12     C5 #13     H2       37  37  37   5     0    -177.355     0.015   0.000   7.000   0.000
 C3   C8 #16     C7 #15     C6       37  37  37  37     0      -2.342     0.012   0.000   7.000   0.000
 C3   C8 #16     C7 #15     H3       37  37  37   5     0     178.133     0.007   0.000   7.000   0.000
 C4   C3 #11     C8 #16     C7       37  37  37  37     0      -0.301     0.000   0.000   7.000   0.000
 C4   C3 #11     C8 #16     H4       37  37  37   5     0     179.298     0.001   0.000   7.000   0.000
 C4   C5 #13     C6 #14     C7       37  37  37  37     0      -5.450     0.063   0.000   7.000   0.000
 C5   C4 #12     C3 #11     C8       37  37  37  37     0       0.033     0.000   0.000   7.000   0.000
 C5   C6 #14     N4 #8      H9       37  37  40  28     0     -29.981     3.003   0.715   2.628   3.355
 C5   C6 #14     N4 #8      H10      37  37  40  28     0    -158.669     1.314   0.715   2.628   3.355
 C5   C6 #14     C7 #15     C8       37  37  37  37     0       5.176     0.057   0.000   7.000   0.000
 C5   C6 #14     C7 #15     H3       37  37  37   5     0    -175.307     0.047   0.000   7.000   0.000
 C6   C5 #13     C4 #12     H1       37  37  37   5     0    -178.812     0.003   0.000   7.000   0.000
 C6   C7 #15     C8 #16     H4       37  37  37   5     0     178.061     0.008   0.000   7.000   0.000
 C7   C6 #14     N4 #8      H9       37  37  40  28     0     159.989     1.169   0.715   2.628   3.355
 C7   C6 #14     N4 #8      H10      37  37  40  28     0      31.301     2.936   0.715   2.628   3.355
 C7   C6 #14     C5 #13     H2       37  37  37   5     0     174.794     0.058   0.000   7.000   0.000
 C8   C3 #11     C4 #12     H1       37  37  37   5     0    -178.284     0.006   0.000   7.000   0.000
 H1   C4 #12     C5 #13     H2        5  37  37   5     0       0.950     0.002   0.000   7.000   0.000
 H3   C7 #15     C8 #16     H4        5  37  37   5     0      -1.464     0.005   0.000   7.000   0.000
 H11  C9 #17     C10 #18    H13       5   1   1   5     0     177.834    -0.001   0.284  -1.386   0.314
 H11  C9 #17     C10 #18    H14       5   1   1   5     0      57.969    -0.778   0.284  -1.386   0.314
 H11  C9 #17     C10 #18    H15       5   1   1   5     0     -61.929    -0.869   0.284  -1.386   0.314
 H12  C9 #17     C10 #18    H13       5   1   1   5     0      61.497    -0.860   0.284  -1.386   0.314
 H12  C9 #17     C10 #18    H14       5   1   1   5     0     -58.368    -0.788   0.284  -1.386   0.314
 H12  C9 #17     C10 #18    H15       5   1   1   5     0    -178.265    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     7.7836


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    30.519    20.388    49.557   -29.169     3.052     7.079

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.578    0.382    1.852   -1.470   -4.663  4.203  0.258 
 O3 #3      S1 #1       3.447    0.215    0.927   -0.713    4.937  4.075  0.120 
 O4 #4      S1 #1       4.784   -0.069    0.015   -0.084    3.572  4.075  0.120 
 N1 #5      S2 #2       4.413   -0.084    0.021   -0.104  -21.360  3.830  0.132 
 N2 #6      S2 #2       3.290    0.146    0.858   -0.712  -21.408  3.830  0.132 
 N2 #6      O3 #3       3.752   -0.071    0.047   -0.117   19.194  3.620  0.074 
 N3 #7      N1 #5       3.551   -0.022    0.234   -0.255    5.498  3.930  0.066 
 C1 #9      S2 #2       4.581   -0.097    0.031   -0.129   12.062  4.100  0.133 
 C1 #9      O3 #3       4.427   -0.047    0.015   -0.061   -9.551  3.955  0.064 
 C1 #9      N3 #7       3.705    0.003    0.307   -0.304   -3.089  4.174  0.070 
 C2 #10     O3 #3       2.908    1.292    2.233   -0.941   -4.001  3.955  0.064 
 C2 #10     O4 #4       3.733   -0.054    0.133   -0.188   -3.128  3.955  0.064 
 C3 #11     S1 #1       4.689   -0.107    0.042   -0.148    0.050  4.286  0.134 
 C3 #11     N1 #5       4.530   -0.041    0.011   -0.052    0.221  3.955  0.063 
 C3 #11     N2 #6       3.372    0.090    0.445   -0.355    0.295  3.955  0.063 
 C3 #11     N4 #8       4.197   -0.065    0.044   -0.108    0.633  4.055  0.068 
 C3 #11     C2 #10      3.231    0.729    1.464   -0.735   -0.050  4.193  0.068 
 C4 #12     S1 #1       4.806   -0.096    0.030   -0.126    0.821  4.286  0.134 
 C4 #12     O3 #3       2.933    1.160    2.051   -0.891    8.141  3.955  0.064 
 C4 #12     O4 #4       3.795   -0.060    0.109   -0.169    6.315  3.955  0.064 
 C4 #12     N1 #5       4.153   -0.058    0.034   -0.091    4.007  3.955  0.063 
 C4 #12     N2 #6       3.312    0.147    0.546   -0.398    5.009  3.955  0.063 
 C4 #12     N3 #7       3.576    0.084    0.465   -0.382    2.422  4.174  0.070 
 C4 #12     N4 #8       3.711   -0.036    0.206   -0.242    8.939  4.055  0.068 
 C4 #12     C1 #9       4.846   -0.042    0.010   -0.052   -2.015  4.193  0.068 
 C4 #12     C2 #10      3.529    0.140    0.555   -0.416   -1.017  4.193  0.068 
 C5 #13     S2 #2       4.085   -0.133    0.140   -0.273   -7.671  4.100  0.133 
 C5 #13     O3 #3       4.288   -0.053    0.023   -0.076    7.464  3.955  0.064 
 C5 #13     N2 #6       4.247   -0.054    0.025   -0.079    3.919  3.955  0.063 
 C5 #13     N3 #7       4.818   -0.044    0.011   -0.054    2.406  4.174  0.070 
 C5 #13     C2 #10      4.738   -0.047    0.014   -0.061   -0.760  4.193  0.068 
 C6 #14     S2 #2       4.612   -0.094    0.029   -0.123    6.049  4.100  0.133 
 C6 #14     C3 #11      2.796    3.948    5.797   -1.848   -0.079  4.193  0.068 
 C7 #15     S2 #2       4.086   -0.133    0.140   -0.273   -7.670  4.100  0.133 
 C7 #15     O4 #4       4.245   -0.055    0.026   -0.081    7.538  3.955  0.064 
 C7 #15     N3 #7       4.822   -0.044    0.011   -0.054    2.403  4.174  0.070 
 C7 #15     C4 #12      2.793    3.991    5.852   -1.861    1.971  4.193  0.068 
 C8 #16     O3 #3       3.787   -0.059    0.112   -0.171    6.329  3.955  0.064 
 C8 #16     O4 #4       2.882    1.439    2.435   -0.996    8.281  3.955  0.064 
 C8 #16     N2 #6       4.335   -0.050    0.019   -0.069    3.840  3.955  0.063 
 C8 #16     N3 #7       3.580    0.081    0.460   -0.379    2.419  4.174  0.070 
 C8 #16     N4 #8       3.711   -0.036    0.206   -0.242    8.940  4.055  0.068 
 C8 #16     C2 #10      4.283   -0.066    0.052   -0.118   -0.840  4.193  0.068 
 C8 #16     C5 #13      2.792    3.994    5.856   -1.862    1.972  4.193  0.068 
 C9 #17     N2 #6       3.667   -0.064    0.104   -0.169   -4.077  3.795  0.067 
 C9 #17     C2 #10      3.846   -0.056    0.138   -0.194    0.841  4.075  0.067 
 C10 #18    S1 #1       3.620    0.101    0.755   -0.654    0.000  4.180  0.128 
 C10 #18    N1 #5       3.280    0.057    0.405   -0.348    0.000  3.795  0.067 
 C10 #18    C2 #10      4.609   -0.046    0.013   -0.059    0.000  4.075  0.067 
 H1 #19     S1 #1       4.178   -0.039    0.020   -0.060   -0.943  3.929  0.044 
 H1 #19     S2 #2       2.907    0.337    0.806   -0.469   10.727  3.643  0.054 
 H1 #19     O3 #3       2.609    0.343    0.704   -0.361  -12.178  3.368  0.034 
 H1 #19     N1 #5       3.595   -0.029    0.014   -0.044   -4.620  3.368  0.034 
 H1 #19     N2 #6       3.039   -0.010    0.121   -0.131   -5.451  3.368  0.034 
 H1 #19     N3 #7       3.580   -0.023    0.049   -0.072   -3.226  3.763  0.026 
 H1 #19     C2 #10      3.218    0.041    0.184   -0.143    1.114  3.793  0.025 
 H1 #19     C6 #14      3.417   -0.007    0.090   -0.097    1.078  3.793  0.025 
 H1 #19     C7 #15      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H1 #19     C8 #16      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #20     N4 #8       2.676    0.455    0.835   -0.380  -12.335  3.563  0.030 
 H2 #20     C3 #11      3.385   -0.002    0.101   -0.103   -0.098  3.793  0.025 
 H2 #20     C7 #15      3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H2 #20     C8 #16      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H2 #20     H1 #19      2.471    0.059    0.201   -0.142    2.222  2.970  0.022 
 H3 #21     N4 #8       2.672    0.464    0.847   -0.383  -12.352  3.563  0.030 
 H3 #21     C3 #11      3.387   -0.002    0.100   -0.103   -0.098  3.793  0.025 
 H3 #21     C4 #12      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H3 #21     C5 #13      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #22     S2 #2       2.909    0.333    0.800   -0.467   10.720  3.643  0.054 
 H4 #22     O4 #4       2.525    0.540    0.985   -0.445  -12.575  3.368  0.034 
 H4 #22     N3 #7       3.595   -0.024    0.046   -0.070   -3.212  3.763  0.026 
 H4 #22     C4 #12      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H4 #22     C5 #13      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H4 #22     C6 #14      3.415   -0.006    0.091   -0.097    1.078  3.793  0.025 
 H4 #22     H3 #21      2.472    0.058    0.201   -0.142    2.222  2.970  0.022 
 H9 #23     C5 #13      2.570    0.445    0.830   -0.386   -5.703  3.403  0.031 
 H9 #23     C7 #15      3.271   -0.029    0.052   -0.081   -4.499  3.403  0.031 
 H9 #23     H2 #20      2.417    0.017    0.125   -0.108    8.077  2.792  0.021 
 H10 #24    C5 #13      3.270   -0.029    0.052   -0.081   -4.502  3.403  0.031 
 H10 #24    C7 #15      2.576    0.431    0.810   -0.380   -5.690  3.403  0.031 
 H10 #24    H3 #21      2.422    0.015    0.122   -0.107    8.059  2.792  0.021 
 H11 #25    S1 #1       2.865    0.986    1.672   -0.686    0.000  3.929  0.044 
 H11 #25    N1 #5       3.328   -0.034    0.039   -0.073    0.000  3.368  0.034 
 H12 #26    S1 #1       3.632   -0.029    0.120   -0.149    0.000  3.929  0.044 
 H12 #26    N1 #5       2.667    0.237    0.542   -0.305    0.000  3.368  0.034 
 H13 #27    S1 #1       4.069   -0.042    0.028   -0.071    0.000  3.929  0.044 
 H13 #27    N1 #5       3.106   -0.021    0.093   -0.114    0.000  3.368  0.034 
 H13 #27    C1 #9       2.751    0.581    0.973   -0.392    0.000  3.793  0.025 
 H13 #27    H11 #25     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #27    H12 #26     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 H14 #28    C1 #9       3.436   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H14 #28    H11 #25     2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H14 #28    H12 #26     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H15 #29    S1 #1       3.398    0.037    0.266   -0.229    0.000  3.929  0.044 
 H15 #29    N1 #5       3.693   -0.027    0.010   -0.037    0.000  3.368  0.034 
 H15 #29    C1 #9       2.771    0.532    0.907   -0.374    0.000  3.793  0.025 
 H15 #29    H11 #25     2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H15 #29    H12 #26     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KENHOA

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 3-MEMBERED RING
       PI PAIR ON O OR S           9
 SUBRING  1 has  2 PI electrons
 SUBRING  3 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    CL1 #2       12    N1 #3         9    O1 #4        32
 C1 #5        22    O2 #6        32    C2 #7        22    C3 #8         3
 O3 #9         6    C4 #10        1    C5 #11        2    C6 #12        2
 C7 #13       22    C8 #14        1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   CL1 #2      CL     N1 #3       N=C    O1 #4       O2S 
 C1 #5       CR3R   O2 #6       O2S    C2 #7       CR3R   C3 #8       C=N 
 O3 #9       OC=N   C4 #10      CR     C5 #11      C=C    C6 #12      C=C 
 C7 #13      CR3R   C8 #14      CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.674    CL1 #2    -0.186    N1 #3     -0.638    O1 #4     -0.650
 C1 #5     -0.195    O2 #6     -0.650    C2 #7     -0.100    C3 #8      0.600
 O3 #9     -0.430    C4 #10     0.418    C5 #11    -0.288    C6 #12    -0.190
 C7 #13    -0.060    C8 #14     0.095    H1 #15     0.100    H2 #16     0.100
 H3 #17     0.000    H4 #18     0.150    H5 #19     0.150    H6 #20     0.100
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    CL1 #2     0.000    N1 #3      0.000    O1 #4      0.000
 C1 #5      0.000    O2 #6      0.000    C2 #7      0.000    C3 #8      0.000
 O3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -29.17778
 
 Bond Stretching          1.90890
 Angle Bending            7.39542
 Out-of-Plane Bending     0.00869
 Stretch-Bend            -0.39132
 Bond Torsion
     Rotatable Bonds      0.00828
     Ring Bonds           3.75079
     Total Torsion        3.75907
 Nonbonded
     vdW Repulsion       43.55171
     vdW Attraction     -24.62550
     Net vdW             18.92621
 Electrostatic          -60.78477
 
     RMS gradient =  2.61E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      CL1 #2        18   12     0      2.051    2.051    0.000     0.000     2.808
 S1 #1      N1 #3         18    9     0      1.611    1.626   -0.015     0.076     4.465
 S1 #1      O1 #4         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      O2 #6         18   32     0      1.448    1.450   -0.002     0.002    10.748
 N1 #3      C3 #8          9    3     0      1.284    1.290   -0.006     0.028    10.077
 C1 #5      C2 #7         22   22     0      1.505    1.499    0.006     0.010     3.969
 C1 #5      C7 #13        22   22     0      1.515    1.499    0.016     0.071     3.969
 C1 #5      C8 #14        22    1     0      1.504    1.482    0.022     0.139     4.286
 C1 #5      H1 #15        22    5     0      1.081    1.082   -0.001     0.000     5.191
 C2 #7      C3 #8         22    3     0      1.493    1.465    0.028     0.238     4.593
 C2 #7      C7 #13        22   22     0      1.520    1.499    0.021     0.126     3.969
 C2 #7      H2 #16        22    5     0      1.087    1.082    0.005     0.010     5.191
 C3 #8      O3 #9          3    6     0      1.364    1.355    0.009     0.036     5.801
 O3 #9      C4 #10         6    1     0      1.449    1.418    0.031     0.327     5.047
 C4 #10     C5 #11         1    2     0      1.508    1.482    0.026     0.216     4.539
 C4 #10     C8 #14         1    1     0      1.541    1.508    0.033     0.312     4.258
 C4 #10     H3 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #11     C6 #12         2    2     0      1.344    1.333    0.011     0.087     9.505
 C5 #11     H4 #18         2    5     0      1.084    1.083    0.001     0.000     5.170
 C6 #12     C7 #13         2   22     0      1.473    1.448    0.025     0.211     4.926
 C6 #12     H5 #19         2    5     0      1.087    1.083    0.004     0.006     5.170
 C7 #13     H6 #20        22    5     0      1.085    1.082    0.003     0.004     5.191
 C8 #14     H7 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #14     H8 #22         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.9089


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  S1 #1      N1    12   18    9    0     104.075    101.180      2.895      0.264      1.464
 CL1  S1 #1      O1    12   18   32    0     103.882    103.959     -0.077      0.000      1.584
 CL1  S1 #1      O2    12   18   32    0     105.779    103.959      1.820      0.114      1.584
 N1   S1 #1      O1     9   18   32    0     109.024    109.945     -0.921      0.030      1.583
 N1   S1 #1      O2     9   18   32    0     111.641    109.945      1.696      0.099      1.583
 O1   S1 #1      O2    32   18   32    0     120.779    120.924     -0.145      0.001      1.569
 S1   N1 #3      C3    18    9    3    0     119.915    114.743      5.172      0.681      1.205
 C2   C1 #5      C7    22   22   22    3      60.461     60.000      0.461      0.001      0.171
 C2   C1 #5      C8    22   22    1    0     115.605    118.246     -2.641      0.136      0.871
 C2   C1 #5      H1    22   22    5    0     119.113    117.875      1.238      0.019      0.583
 C7   C1 #5      C8    22   22    1    0     118.459    118.246      0.213      0.001      0.871
 C7   C1 #5      H1    22   22    5    0     119.140    117.875      1.265      0.020      0.583
 C8   C1 #5      H1     1   22    5    0     113.926    111.788      2.138      0.060      0.604
 C1   C2 #7      C3    22   22    3    0     118.352    119.252     -0.900      0.015      0.861
 C1   C2 #7      C7    22   22   22    3      60.098     60.000      0.098      0.000      0.171
 C1   C2 #7      H2    22   22    5    0     116.147    117.875     -1.728      0.039      0.583
 C3   C2 #7      C7     3   22   22    0     122.430    119.252      3.178      0.186      0.861
 C3   C2 #7      H2     3   22    5    0     113.735    116.738     -3.003      0.113      0.559
 C7   C2 #7      H2    22   22    5    0     115.842    117.875     -2.033      0.054      0.583
 N1   C3 #8      C2     9    3   22    0     117.393    116.861      0.532      0.006      1.040
 N1   C3 #8      O3     9    3    6    0     124.353    119.478      4.875      0.642      1.275
 C2   C3 #8      O3    22    3    6    0     118.248    110.826      7.422      1.461      1.276
 C3   O3 #9      C4     3    6    1    0     118.725    108.055     10.670      2.132      0.923
 O3   C4 #10     C5     6    1    2    0     107.165    108.699     -1.534      0.056      1.074
 O3   C4 #10     C8     6    1    1    0     109.501    108.133      1.368      0.040      0.992
 O3   C4 #10     H3     6    1    5    0     107.840    108.577     -0.737      0.009      0.781
 C5   C4 #10     C8     2    1    1    0     112.136    109.445      2.691      0.115      0.736
 C5   C4 #10     H3     2    1    5    0     110.242    110.292     -0.050      0.000      0.632
 C8   C4 #10     H3     1    1    5    0     109.829    110.549     -0.720      0.007      0.636
 C4   C5 #11     C6     1    2    2    0     118.017    122.141     -4.124      0.258      0.672
 C4   C5 #11     H4     1    2    5    0     119.866    120.108     -0.242      0.001      0.446
 C6   C5 #11     H4     2    2    5    0     122.092    121.004      1.088      0.014      0.535
 C5   C6 #12     C7     2    2   22    0     121.421    126.820     -5.399      0.536      0.809
 C5   C6 #12     H5     2    2    5    0     120.177    121.004     -0.827      0.008      0.535
 C7   C6 #12     H5    22    2    5    0     118.390    120.000     -1.610      0.031      0.534
 C1   C7 #13     C2    22   22   22    3      59.440     60.000     -0.560      0.001      0.171
 C1   C7 #13     C6    22   22    2    0     116.144    118.260     -2.116      0.088      0.880
 C1   C7 #13     H6    22   22    5    0     117.644    117.875     -0.231      0.001      0.583
 C2   C7 #13     C6    22   22    2    0     119.508    118.260      1.248      0.030      0.880
 C2   C7 #13     H6    22   22    5    0     117.389    117.875     -0.486      0.003      0.583
 C6   C7 #13     H6     2   22    5    0     115.289    115.869     -0.580      0.004      0.573
 C1   C8 #14     C4    22    1    1    0     108.136    110.125     -1.989      0.088      1.001
 C1   C8 #14     H7    22    1    5    0     109.957    110.380     -0.423      0.002      0.618
 C1   C8 #14     H8    22    1    5    0     108.978    110.380     -1.402      0.027      0.618
 C4   C8 #14     H7     1    1    5    0     110.954    110.549      0.405      0.002      0.636
 C4   C8 #14     H8     1    1    5    0     110.250    110.549     -0.299      0.001      0.636
 H7   C8 #14     H8     5    1    5    0     108.544    108.836     -0.292      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.3954


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  S1 #1      N1    12   18    9    0     104.075      2.895      0.000      0.000      0.250
 N1   S1 #1      CL1    9   18   12    0     104.075      2.895     -0.015     -0.028      0.250
 CL1  S1 #1      O1    12   18   32    0     103.882     -0.077      0.000      0.000      0.250
 O1   S1 #1      CL1   32   18   12    0     103.882     -0.077     -0.001      0.000      0.250
 CL1  S1 #1      O2    12   18   32    0     105.779      1.820      0.000      0.000      0.250
 O2   S1 #1      CL1   32   18   12    0     105.779      1.820     -0.002     -0.002      0.250
 N1   S1 #1      O1     9   18   32    0     109.024     -0.921     -0.015      0.011      0.300
 O1   S1 #1      N1    32   18    9    0     109.024     -0.921     -0.001      0.001      0.300
 N1   S1 #1      O2     9   18   32    0     111.641      1.696     -0.015     -0.019      0.300
 O2   S1 #1      N1    32   18    9    0     111.641      1.696     -0.002     -0.002      0.300
 O1   S1 #1      O2    32   18   32    0     120.779     -0.145     -0.001      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     120.779     -0.145     -0.002      0.000      0.404
 S1   N1 #3      C3    18    9    3    0     119.915      5.172     -0.015     -0.098      0.500
 C3   N1 #3      S1     3    9   18    0     119.915      5.172     -0.006     -0.024      0.300
 C2   C1 #5      C8    22   22    1    0     115.605     -2.641      0.006     -0.002      0.039
 C8   C1 #5      C2     1   22   22    0     115.605     -2.641      0.022     -0.029      0.199
 C2   C1 #5      H1    22   22    5    0     119.113      1.238      0.006      0.002      0.108
 H1   C1 #5      C2     5   22   22    0     119.113      1.238     -0.001     -0.001      0.181
 C7   C1 #5      C8    22   22    1    0     118.459      0.213      0.016      0.000      0.039
 C8   C1 #5      C7     1   22   22    0     118.459      0.213      0.022      0.002      0.199
 C7   C1 #5      H1    22   22    5    0     119.140      1.265      0.016      0.005      0.108
 H1   C1 #5      C7     5   22   22    0     119.140      1.265     -0.001     -0.001      0.181
 C8   C1 #5      H1     1   22    5    0     113.926      2.138      0.022      0.008      0.067
 H1   C1 #5      C8     5   22    1    0     113.926      2.138     -0.001     -0.001      0.174
 C1   C2 #7      C3    22   22    3    0     118.352     -0.900      0.006     -0.004      0.300
 C3   C2 #7      C1     3   22   22    0     118.352     -0.900      0.028     -0.019      0.300
 C1   C2 #7      H2    22   22    5    0     116.147     -1.728      0.006     -0.003      0.108
 H2   C2 #7      C1     5   22   22    0     116.147     -1.728      0.005     -0.004      0.181
 C3   C2 #7      C7     3   22   22    0     122.430      3.178      0.028      0.066      0.300
 C7   C2 #7      C3    22   22    3    0     122.430      3.178      0.021      0.051      0.300
 C3   C2 #7      H2     3   22    5    0     113.735     -3.003      0.028     -0.062      0.300
 H2   C2 #7      C3     5   22    3    0     113.735     -3.003      0.005     -0.004      0.100
 C7   C2 #7      H2    22   22    5    0     115.842     -2.033      0.021     -0.012      0.108
 H2   C2 #7      C7     5   22   22    0     115.842     -2.033      0.005     -0.005      0.181
 N1   C3 #8      C2     9    3   22    0     117.393      0.532     -0.006     -0.002      0.300
 C2   C3 #8      N1    22    3    9    0     117.393      0.532      0.028      0.011      0.300
 N1   C3 #8      O3     9    3    6    0     124.353      4.875     -0.006     -0.023      0.300
 O3   C3 #8      N1     6    3    9    0     124.353      4.875      0.009      0.035      0.300
 C2   C3 #8      O3    22    3    6    0     118.248      7.422      0.028      0.154      0.300
 O3   C3 #8      C2     6    3   22    0     118.248      7.422      0.009      0.053      0.300
 C3   O3 #9      C4     3    6    1    0     118.725     10.670      0.009      0.063      0.252
 C4   O3 #9      C3     1    6    3    0     118.725     10.670      0.031     -0.127     -0.153
 O3   C4 #10     C5     6    1    2    0     107.165     -1.534      0.031     -0.046      0.387
 C5   C4 #10     O3     2    1    6    0     107.165     -1.534      0.026     -0.019      0.183
 O3   C4 #10     C8     6    1    1    0     109.501      1.368      0.031      0.044      0.417
 C8   C4 #10     O3     1    1    6    0     109.501      1.368      0.033      0.020      0.173
 O3   C4 #10     H3     6    1    5    0     107.840     -0.737      0.031     -0.025      0.436
 H3   C4 #10     O3     5    1    6    0     107.840     -0.737      0.002      0.000      0.013
 C5   C4 #10     C8     2    1    1    0     112.136      2.691      0.026      0.035      0.197
 C8   C4 #10     C5     1    1    2    0     112.136      2.691      0.033      0.030      0.136
 C5   C4 #10     H3     2    1    5    0     110.242     -0.050      0.026     -0.001      0.234
 H3   C4 #10     C5     5    1    2    0     110.242     -0.050      0.002      0.000      0.088
 C8   C4 #10     H3     1    1    5    0     109.829     -0.720      0.033     -0.014      0.227
 H3   C4 #10     C8     5    1    1    0     109.829     -0.720      0.002      0.000      0.070
 C4   C5 #11     C6     1    2    2    0     118.017     -4.124      0.026     -0.056      0.203
 C6   C5 #11     C4     2    2    1    0     118.017     -4.124      0.011     -0.024      0.207
 C4   C5 #11     H4     1    2    5    0     119.866     -0.242      0.026     -0.003      0.215
 H4   C5 #11     C4     5    2    1    0     119.866     -0.242      0.001      0.000      0.128
 C6   C5 #11     H4     2    2    5    0     122.092      1.088      0.011      0.006      0.207
 H4   C5 #11     C6     5    2    2    0     122.092      1.088      0.001      0.000      0.157
 C5   C6 #12     C7     2    2   22    0     121.421     -5.399      0.011     -0.046      0.300
 C7   C6 #12     C5    22    2    2    0     121.421     -5.399      0.025     -0.102      0.300
 C5   C6 #12     H5     2    2    5    0     120.177     -0.827      0.011     -0.005      0.207
 H5   C6 #12     C5     5    2    2    0     120.177     -0.827      0.004     -0.001      0.157
 C7   C6 #12     H5    22    2    5    0     118.390     -1.610      0.025     -0.030      0.300
 H5   C6 #12     C7     5    2   22    0     118.390     -1.610      0.004     -0.002      0.100
 C1   C7 #13     C6    22   22    2    0     116.144     -2.116      0.016     -0.026      0.300
 C6   C7 #13     C1     2   22   22    0     116.144     -2.116      0.025     -0.040      0.300
 C1   C7 #13     H6    22   22    5    0     117.644     -0.231      0.016     -0.001      0.108
 H6   C7 #13     C1     5   22   22    0     117.644     -0.231      0.003      0.000      0.181
 C2   C7 #13     C6    22   22    2    0     119.508      1.248      0.021      0.020      0.300
 C6   C7 #13     C2     2   22   22    0     119.508      1.248      0.025      0.024      0.300
 C2   C7 #13     H6    22   22    5    0     117.389     -0.486      0.021     -0.003      0.108
 H6   C7 #13     C2     5   22   22    0     117.389     -0.486      0.003     -0.001      0.181
 C6   C7 #13     H6     2   22    5    0     115.289     -0.580      0.025     -0.011      0.300
 H6   C7 #13     C6     5   22    2    0     115.289     -0.580      0.003      0.000      0.100
 C1   C8 #14     C4    22    1    1    0     108.136     -1.989      0.022     -0.033      0.300
 C4   C8 #14     C1     1    1   22    0     108.136     -1.989      0.033     -0.049      0.300
 C1   C8 #14     H7    22    1    5    0     109.957     -0.423      0.022     -0.006      0.267
 H7   C8 #14     C1     5    1   22    0     109.957     -0.423      0.003      0.000      0.055
 C1   C8 #14     H8    22    1    5    0     108.978     -1.402      0.022     -0.020      0.267
 H8   C8 #14     C1     5    1   22    0     108.978     -1.402      0.003     -0.001      0.055
 C4   C8 #14     H7     1    1    5    0     110.954      0.405      0.033      0.008      0.227
 H7   C8 #14     C4     5    1    1    0     110.954      0.405      0.003      0.000      0.070
 C4   C8 #14     H8     1    1    5    0     110.250     -0.299      0.033     -0.006      0.227
 H8   C8 #14     C4     5    1    1    0     110.250     -0.299      0.003      0.000      0.070
 H7   C8 #14     H8     5    1    5    0     108.544     -0.292      0.003      0.000      0.115
 H8   C8 #14     H7     5    1    5    0     108.544     -0.292      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3913


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C3   C2   O3 #9          9  3 22  6        -0.743       0.002      0.130
 N1   C3   O3   C2 #7          9  3  6 22         0.799       0.002      0.130
 C2   C3   O3   N1 #3         22  3  6  9        -0.749       0.002      0.130
 C4   C5   C6   H4 #18         1  2  2  5         1.569       0.001      0.013
 C4   C5   H4   C6 #12         1  2  5  2        -1.598       0.001      0.013
 C6   C5   H4   C4 #10         2  2  5  1         1.635       0.001      0.013
 C5   C6   C7   H5 #19         2  2 22  5         1.089       0.001      0.020
 C5   C6   H5   C7 #13         2  2  5 22        -1.075       0.001      0.020
 C7   C6   H5   C5 #11        22  2  5  2         1.056       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0087


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      C3 #8      C2       18   9   3  22     0    -178.746     0.008   0.000  16.000   0.000
 S1   N1 #3      C3 #8      O3       18   9   3   6     0       0.355     0.001   0.000  16.000   0.000
 CL1  S1 #1      N1 #3      C3       12  18   9   3     0     -64.535     0.000   0.000   0.000   0.000
 N1   C3 #8      C2 #7      C1        9   3  22  22     0     159.548     0.000   0.000   0.000   0.000
 N1   C3 #8      C2 #7      C7        9   3  22  22     0    -129.616     0.000   0.000   0.000   0.000
 N1   C3 #8      C2 #7      H2        9   3  22   5     0      17.894     0.000   0.000   0.000   0.000
 N1   C3 #8      O3 #9      C4        9   3   6   1     0     171.888     0.110   0.000   5.500   0.000
 O1   S1 #1      N1 #3      C3       32  18   9   3     0    -174.905     0.000   0.000   0.000   0.000
 C1   C2 #7      C3 #8      O3       22  22   3   6     0     -19.609     0.000   0.000   0.000   0.000
 C1   C2 #7      C7 #13     C6       22  22  22   2     0     104.702     0.200   0.000   0.000   0.236
 C1   C2 #7      C7 #13     H6       22  22  22   5     0    -107.514     0.212   0.000   0.000   0.236
 C1   C7 #13     C2 #7      C3       22  22  22   3     0    -106.479     0.208   0.000   0.000   0.236
 C1   C7 #13     C2 #7      H2       22  22  22   5     0     106.637     0.208   0.000   0.000   0.236
 C1   C7 #13     C6 #12     C5       22  22   2   2     0      24.643     0.000   0.000   0.000   0.000
 C1   C7 #13     C6 #12     H5       22  22   2   5     0    -156.594     0.000   0.000   0.000   0.000
 C1   C8 #14     C4 #10     O3       22   1   1   6     0     -62.838     0.002   0.000   0.000   0.300
 C1   C8 #14     C4 #10     C5       22   1   1   2     0      55.982     0.003   0.000   0.000   0.300
 C1   C8 #14     C4 #10     H3       22   1   1   5     0     178.921     0.000   0.000   0.000   0.300
 O2   S1 #1      N1 #3      C3       32  18   9   3     0      49.110     0.000   0.000   0.000   0.000
 C2   C1 #5      C7 #13     C6       22  22  22   2     0    -110.326     0.221   0.000   0.000   0.236
 C2   C1 #5      C7 #13     H6       22  22  22   5     0     107.086     0.210   0.000   0.000   0.236
 C2   C1 #5      C8 #14     C4       22  22   1   1     0      35.838     0.082   0.000   0.000   0.236
 C2   C1 #5      C8 #14     H7       22  22   1   5     0     157.123     0.075   0.000   0.000   0.236
 C2   C1 #5      C8 #14     H8       22  22   1   5     0     -84.016     0.082   0.000   0.000   0.236
 C2   C3 #8      O3 #9      C4       22   3   6   1     0      -9.019     0.135   0.000   5.500   0.000
 C2   C7 #13     C1 #5      C8       22  22  22   1     0     104.943     0.201   0.000   0.000   0.236
 C2   C7 #13     C1 #5      H1       22  22  22   5     0    -108.925     0.217   0.000   0.000   0.236
 C2   C7 #13     C6 #12     C5       22  22   2   2     0     -43.456     0.000   0.000   0.000   0.000
 C2   C7 #13     C6 #12     H5       22  22   2   5     0     135.306     0.000   0.000   0.000   0.000
 C3   C2 #7      C1 #5      C7        3  22  22  22     0     113.117     0.228   0.000   0.000   0.236
 C3   C2 #7      C1 #5      C8        3  22  22   1     0       3.496     0.234   0.000   0.000   0.236
 C3   C2 #7      C1 #5      H1        3  22  22   5     0    -137.913     0.188   0.000   0.000   0.236
 C3   C2 #7      C7 #13     C6        3  22  22   2     0      -1.777     0.235   0.000   0.000   0.236
 C3   C2 #7      C7 #13     H6        3  22  22   5     0     146.007     0.142   0.000   0.000   0.236
 C3   O3 #9      C4 #10     C5        3   6   1   2     0     -70.966     0.016   0.000   0.000   0.200
 C3   O3 #9      C4 #10     C8        3   6   1   1     0      50.888    -0.428  -0.547   0.000   0.320
 C3   O3 #9      C4 #10     H3        3   6   1   5     0     170.360    -0.015   0.572   0.000  -0.304
 O3   C3 #8      C2 #7      C7        6   3  22  22     0      51.227     0.000   0.000   0.000   0.000
 O3   C3 #8      C2 #7      H2        6   3  22   5     0    -161.262     0.000   0.000   0.000   0.000
 O3   C4 #10     C5 #11     C6        6   1   2   2     0      78.604     0.224   0.425   0.168  -0.875
 O3   C4 #10     C5 #11     H4        6   1   2   5     0     -99.586     0.425   0.000   0.136   0.396
 O3   C4 #10     C8 #14     H7        6   1   1   5     0     176.496     0.006  -0.654   1.072   0.279
 O3   C4 #10     C8 #14     H8        6   1   1   5     0      56.213     0.234  -0.654   1.072   0.279
 C4   C5 #11     C6 #12     C7        1   2   2  22     0      -0.415     0.001   0.000  12.000   0.000
 C4   C5 #11     C6 #12     H5        1   2   2   5     0    -179.155     0.003   0.000  12.000   0.000
 C4   C8 #14     C1 #5      C7        1   1  22  22     0     -32.933     0.100   0.000   0.000   0.236
 C4   C8 #14     C1 #5      H1        1   1  22   5     0     179.242     0.000   0.000   0.000   0.236
 C5   C4 #10     C8 #14     H7        2   1   1   5     0     -64.684    -0.105   0.321  -0.411   0.144
 C5   C4 #10     C8 #14     H8        2   1   1   5     0     175.034     0.000   0.321  -0.411   0.144
 C5   C6 #12     C7 #13     H6        2   2  22   5     0     168.113     0.000   0.000   0.000   0.000
 C6   C5 #11     C4 #10     C8        2   2   1   1     0     -41.584    -0.446  -0.494   0.274  -0.630
 C6   C5 #11     C4 #10     H3        2   2   1   5     0    -164.289    -0.106   0.501  -0.410  -0.535
 C6   C7 #13     C1 #5      C8        2  22  22   1     0      -5.383     0.231   0.000   0.000   0.236
 C6   C7 #13     C1 #5      H1        2  22  22   5     0     140.748     0.173   0.000   0.000   0.236
 C6   C7 #13     C2 #7      H2        2  22  22   5     0    -148.661     0.126   0.000   0.000   0.236
 C7   C1 #5      C2 #7      H2       22  22  22   5     0    -106.131     0.206   0.000   0.000   0.236
 C7   C1 #5      C8 #14     H7       22  22   1   5     0      88.352     0.108   0.000   0.000   0.236
 C7   C1 #5      C8 #14     H8       22  22   1   5     0    -152.787     0.101   0.000   0.000   0.236
 C7   C2 #7      C1 #5      C8       22  22  22   1     0    -109.621     0.219   0.000   0.000   0.236
 C7   C2 #7      C1 #5      H1       22  22  22   5     0     108.969     0.217   0.000   0.000   0.236
 C7   C6 #12     C5 #11     H4       22   2   2   5     0     177.733     0.019   0.000  12.000   0.000
 C8   C1 #5      C2 #7      H2        1  22  22   5     0     144.248     0.153   0.000   0.000   0.236
 C8   C1 #5      C7 #13     H6        1  22  22   5     0    -147.970     0.131   0.000   0.000   0.236
 C8   C4 #10     C5 #11     H4        1   1   2   5     0     140.226     0.275   0.075   0.000   0.358
 H1   C1 #5      C2 #7      H2        5  22  22   5     0       2.838     0.235   0.000   0.000   0.236
 H1   C1 #5      C7 #13     H6        5  22  22   5     0      -1.839     0.235   0.000   0.000   0.236
 H1   C1 #5      C8 #14     H7        5  22   1   5     0     -59.473     0.000   0.000   0.000   0.236
 H1   C1 #5      C8 #14     H8        5  22   1   5     0      59.388     0.000   0.000   0.000   0.236
 H2   C2 #7      C7 #13     H6        5  22  22   5     0      -0.877     0.236   0.000   0.000   0.236
 H3   C4 #10     C5 #11     H4        5   1   2   5     0      17.521    -0.364  -0.523  -0.228   0.208
 H3   C4 #10     C8 #14     H7        5   1   1   5     0      58.255    -0.785   0.284  -1.386   0.314
 H3   C4 #10     C8 #14     H8        5   1   1   5     0     -62.028    -0.872   0.284  -1.386   0.314
 H4   C5 #11     C6 #12     H5        5   2   2   5     0      -1.008     0.004   0.000  12.000   0.000
 H5   C6 #12     C7 #13     H6        5   2  22   5     0     -13.125     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.7591


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -41.850    18.926    43.552   -24.626   -60.785     0.008

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      N1 #3       3.703   -0.061    0.130   -0.191    8.257  3.892  0.069 
 C2 #7      S1 #1       3.886   -0.132    0.189   -0.321  -10.593  3.990  0.135 
 C2 #7      CL1 #2      4.621   -0.089    0.023   -0.113    1.322  4.038  0.136 
 C2 #7      O2 #6       4.392   -0.044    0.011   -0.055    4.859  3.823  0.068 
 C3 #8      CL1 #2      3.295    0.565    1.588   -1.023   -8.310  4.038  0.136 
 C3 #8      O1 #4       3.683   -0.065    0.109   -0.174  -26.017  3.823  0.068 
 C3 #8      O2 #6       2.974    0.635    1.330   -0.695  -32.116  3.823  0.068 
 O3 #9      S1 #1       2.870    1.940    3.601   -1.660  -61.400  3.807  0.133 
 O3 #9      CL1 #2      3.173    0.487    1.439   -0.952    8.241  3.866  0.132 
 O3 #9      C1 #5       2.888    0.873    1.667   -0.794    7.108  3.799  0.067 
 O3 #9      O2 #6       2.827    0.587    1.305   -0.717   32.261  3.590  0.076 
 C4 #10     S1 #1       4.312   -0.110    0.046   -0.156   53.299  3.968  0.135 
 C4 #10     CL1 #2      4.313   -0.116    0.054   -0.171   -5.920  4.017  0.136 
 C4 #10     N1 #3       3.628   -0.055    0.155   -0.210  -18.068  3.867  0.069 
 C4 #10     O2 #6       4.187   -0.053    0.019   -0.072  -21.304  3.795  0.069 
 C4 #10     C2 #7       2.775    2.376    3.724   -1.349   -3.687  3.961  0.068 
 C5 #11     S1 #1       4.871   -0.072    0.014   -0.086  -32.555  4.100  0.133 
 C5 #11     CL1 #2      4.366   -0.124    0.069   -0.193    4.031  4.142  0.136 
 C5 #11     N1 #3       4.097   -0.065    0.051   -0.116   14.724  4.015  0.066 
 C5 #11     C1 #5       2.899    2.092    3.339   -1.247    4.746  4.095  0.067 
 C5 #11     C2 #7       3.067    1.062    1.932   -0.870    2.303  4.095  0.067 
 C5 #11     C3 #8       2.981    1.516    2.560   -1.044  -14.209  4.095  0.067 
 C6 #12     CL1 #2      4.841   -0.080    0.018   -0.098    2.399  4.142  0.136 
 C6 #12     N1 #3       4.082   -0.065    0.054   -0.119    9.742  4.015  0.066 
 C6 #12     C3 #8       3.047    1.156    2.064   -0.908   -9.168  4.095  0.067 
 C6 #12     O3 #9       3.044    0.636    1.298   -0.662    6.576  3.936  0.063 
 C7 #13     N1 #3       3.635   -0.052    0.163   -0.215    2.587  3.892  0.069 
 C7 #13     O3 #9       3.144    0.208    0.667   -0.459    2.012  3.799  0.067 
 C7 #13     C4 #10      2.822    1.973    3.185   -1.212   -2.176  3.961  0.068 
 C8 #14     N1 #3       4.112   -0.061    0.031   -0.093   -4.836  3.867  0.069 
 C8 #14     C3 #8       2.865    1.656    2.757   -1.101    4.870  3.961  0.068 
 C8 #14     C6 #12      2.883    2.091    3.334   -1.243   -1.533  4.075  0.067 
 H1 #15     C3 #8       3.459   -0.025    0.051   -0.076    4.259  3.633  0.027 
 H1 #15     C4 #10      3.447   -0.026    0.049   -0.074    2.979  3.599  0.028 
 H1 #15     C5 #11      3.910   -0.024    0.017   -0.040   -2.417  3.793  0.025 
 H1 #15     C6 #12      3.437   -0.009    0.084   -0.093   -1.357  3.793  0.025 
 H2 #16     N1 #3       2.547    0.683    1.160   -0.478   -6.119  3.489  0.031 
 H2 #16     O3 #9       3.367   -0.035    0.030   -0.065   -3.134  3.325  0.035 
 H2 #16     C4 #10      3.840   -0.025    0.012   -0.037    3.570  3.599  0.028 
 H2 #16     C6 #12      3.484   -0.014    0.071   -0.085   -1.339  3.793  0.025 
 H2 #16     C8 #14      3.446   -0.026    0.049   -0.075    0.677  3.599  0.028 
 H2 #16     H1 #15      2.511    0.039    0.168   -0.129    0.973  2.970  0.022 
 H3 #17     C1 #5       3.422   -0.023    0.058   -0.081    0.000  3.633  0.027 
 H3 #17     C2 #7       3.836   -0.025    0.014   -0.038    0.000  3.633  0.027 
 H3 #17     C3 #8       3.306   -0.012    0.089   -0.102    0.000  3.633  0.027 
 H3 #17     C6 #12      3.340    0.006    0.119   -0.113    0.000  3.793  0.025 
 H3 #17     C7 #13      3.883   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H4 #18     C3 #8       3.836   -0.025    0.014   -0.038    7.690  3.633  0.027 
 H4 #18     O3 #9       3.060   -0.021    0.100   -0.121   -5.166  3.325  0.035 
 H4 #18     C7 #13      3.458   -0.024    0.051   -0.076   -0.639  3.633  0.027 
 H4 #18     C8 #14      3.449   -0.026    0.048   -0.074    1.014  3.599  0.028 
 H4 #18     H3 #17      2.447    0.073    0.225   -0.152    0.000  2.970  0.022 
 H5 #19     C1 #5       3.495   -0.026    0.045   -0.071   -2.055  3.633  0.027 
 H5 #19     C2 #7       3.459   -0.025    0.051   -0.076   -1.065  3.633  0.027 
 H5 #19     C4 #10      3.452   -0.026    0.048   -0.074    4.461  3.599  0.028 
 H5 #19     H4 #18      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H6 #20     C3 #8       3.533   -0.027    0.039   -0.066    4.171  3.633  0.027 
 H6 #20     C4 #10      3.891   -0.023    0.010   -0.034    3.524  3.599  0.028 
 H6 #20     C5 #11      3.382   -0.001    0.102   -0.104   -2.091  3.793  0.025 
 H6 #20     C8 #14      3.508   -0.028    0.039   -0.066    0.665  3.599  0.028 
 H6 #20     H1 #15      2.545    0.026    0.144   -0.118    0.960  2.970  0.022 
 H6 #20     H2 #16      2.494    0.047    0.182   -0.134    0.979  2.970  0.022 
 H6 #20     H5 #19      2.464    0.063    0.209   -0.145    1.486  2.970  0.022 
 H7 #21     C2 #7       3.445   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H7 #21     C3 #8       3.911   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H7 #21     O3 #9       3.397   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H7 #21     C5 #11      2.834    0.402    0.726   -0.324    0.000  3.793  0.025 
 H7 #21     C6 #12      3.184    0.054    0.207   -0.153    0.000  3.793  0.025 
 H7 #21     C7 #13      3.084    0.045    0.204   -0.159    0.000  3.633  0.027 
 H7 #21     H1 #15      2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H7 #21     H3 #17      2.511    0.039    0.168   -0.128    0.000  2.970  0.022 
 H8 #22     C2 #7       2.987    0.097    0.293   -0.196    0.000  3.633  0.027 
 H8 #22     C3 #8       3.099    0.039    0.193   -0.155    0.000  3.633  0.027 
 H8 #22     O3 #9       2.672    0.194    0.485   -0.292    0.000  3.325  0.035 
 H8 #22     C5 #11      3.473   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H8 #22     C6 #12      3.908   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H8 #22     C7 #13      3.460   -0.025    0.051   -0.076    0.000  3.633  0.027 
 H8 #22     H1 #15      2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 H8 #22     H3 #17      2.525    0.033    0.157   -0.124    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KEPKIZ

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           8
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S          12
 SUBRING  2 has  6 PI electrons
      PI PAIR ON SP2-N           8
 SUBRING  3 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 Empirical rule angle parameters:   1   2    1    8
 Empirical rule angle parameters:   1   1    8    9

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        64    C2 #2        64    C3 #3         2    C4 #4         2
 C5 #5        63    N1 #6        65    N2 #7        82    N3 #8        39
 N4 #9        65    N5 #10       66    N6 #11       66    O1 #12       59
 O2 #13       32    H1 #14        5    H2 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5B    C2 #2       C5B    C3 #3       C=C    C4 #4       C=C 
 C5 #5       C5A    N1 #6       N5A    N2 #7       N5AX   N3 #8       NPYL
 N4 #9       N5A    N5 #10      N5B    N6 #11      N5B    O1 #12      OFUR
 O2 #13      OXN    H1 #14      HC     H2 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.212    C2 #2     -0.128    C3 #3     -0.104    C4 #4     -0.105
 C5 #5      0.142    N1 #6     -0.410    N2 #7      0.953    N3 #8      0.647
 N4 #9     -0.418    N5 #10     0.000    N6 #11    -0.338    O1 #12    -0.117
 O2 #13    -0.633    H1 #14     0.150    H2 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 N4 #9      0.000    N5 #10     0.000    N6 #11     0.000    O1 #12     0.000
 O2 #13     0.000    H1 #14     0.000    H2 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     61.81628
 
 Bond Stretching          2.03941
 Angle Bending            9.51570
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.08913
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       22.84527
     vdW Attraction     -12.19457
     Net vdW             10.65070
 Electrostatic           39.69960
 
     RMS gradient =  3.40E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         64   64     0      1.399    1.418   -0.019     0.121     4.313
 C1 #1      N1 #6         64   65     0      1.327    1.335   -0.008     0.040     8.258
 C1 #1      N3 #8         64   39     1      1.406    1.395    0.011     0.043     5.482
 C2 #2      C3 #3         64    2     1      1.430    1.411    0.019     0.142     5.754
 C2 #2      N2 #7         64   82     0      1.334    1.346   -0.012     0.075     6.794
 C3 #3      C4 #4          2    2     0      1.354    1.333    0.021     0.280     9.505
 C3 #3      H1 #14         2    5     0      1.088    1.083    0.005     0.011     5.170
 C4 #4      C5 #5          2   63     1      1.434    1.400    0.034     0.471     6.030
 C4 #4      H2 #15         2    5     0      1.086    1.083    0.003     0.003     5.170
 C5 #5      N3 #8         63   39     0      1.394    1.364    0.030     0.387     6.301
 C5 #5      N6 #11        63   66     0      1.315    1.313    0.002     0.003     8.326
 N1 #6      O1 #12        65   59     0      1.418    1.388    0.030     0.290     4.756
 N2 #7      O1 #12        82   59     0      1.453    1.431    0.022     0.124     3.855
 N2 #7      O2 #13        82   32     0      1.249    1.252   -0.003     0.004     8.594
 N3 #8      N4 #9         39   65     0      1.342    1.339    0.003     0.004     5.513
 N4 #9      N5 #10        65   66     0      1.328    1.323    0.005     0.014     7.243
 N5 #10     N6 #11        66   66     0      1.378    1.368    0.010     0.030     3.874

      TOTAL BOND STRAIN ENERGY =     2.0394


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    64   64   65    0     114.852    113.570      1.282      0.033      0.916
 C2   C1 #1      N3    64   64   39    1     118.879    121.700     -2.821      0.168      0.947
 N1   C1 #1      N3    65   64   39    1     126.270    114.188     12.082      3.528      1.204
 C1   C2 #2      C3    64   64    2    1     120.566    125.433     -4.867      0.438      0.816
 C1   C2 #2      N2    64   64   82    0     105.914    108.553     -2.639      0.188      1.210
 C3   C2 #2      N2     2   64   82    1     133.520    124.473      9.047      1.552      0.923
 C2   C3 #3      C4    64    2    2    1     119.919    123.528     -3.609      0.254      0.866
 C2   C3 #3      H1    64    2    5    1     119.408    120.000     -0.592      0.004      0.546
 C4   C3 #3      H1     2    2    5    0     120.673    121.004     -0.331      0.001      0.535
 C3   C4 #4      C5     2    2   63    1     120.513    118.277      2.236      0.102      0.948
 C3   C4 #4      H2     2    2    5    0     121.311    121.004      0.307      0.001      0.535
 C5   C4 #4      H2    63    2    5    1     118.176    120.000     -1.824      0.041      0.550
 C4   C5 #5      N3     2   63   39    1     119.327    117.864      1.463      0.048      1.027
 C4   C5 #5      N6     2   63   66    1     132.844    132.383      0.461      0.004      0.828
 N3   C5 #5      N6    39   63   66    0     107.829    110.865     -3.036      0.209      1.012
 C1   N1 #6      O1    64   65   59    0     103.561    103.452      0.109      0.000      1.788
 C2   N2 #7      O1    64   82   59    0     107.613    105.660      1.953      0.129      1.563
 C2   N2 #7      O2    64   82   32    0     135.004    131.706      3.298      0.250      1.075
 O1   N2 #7      O2    59   82   32    0     117.383    114.660      2.723      0.266      1.666
 C1   N3 #8      C5    64   39   63    1     120.797    126.936     -6.139      0.775      0.899
 C1   N3 #8      N4    64   39   65    1     130.017    125.400      4.617      0.454      1.005
 C5   N3 #8      N4    63   39   65    0     109.186    112.087     -2.901      0.242      1.284
 N3   N4 #9      N5    39   65   66    0     105.369    106.360     -0.991      0.034      1.589
 N4   N5 #10     N6    65   66   66    0     111.537    111.306      0.231      0.002      1.932
 C5   N6 #11     N5    63   66   66    0     106.080    106.735     -0.655      0.013      1.406
 N1   O1 #12     N2    65   59   82    0     108.060    103.624      4.436      0.779      1.864

     TOTAL ANGLE STRAIN ENERGY =     9.5157


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    64   64   65    0     114.852      1.282     -0.019     -0.005      0.079
 N1   C1 #1      C2    65   64   64    0     114.852      1.282     -0.008     -0.011      0.403
 C2   C1 #1      N3    64   64   39    1     118.879     -2.821     -0.019      0.041      0.300
 N3   C1 #1      C2    39   64   64    1     118.879     -2.821      0.011     -0.022      0.300
 N1   C1 #1      N3    65   64   39    1     126.270     12.082     -0.008     -0.075      0.300
 N3   C1 #1      N1    39   64   65    1     126.270     12.082      0.011      0.096      0.300
 C1   C2 #2      C3    64   64    2    1     120.566     -4.867     -0.019      0.071      0.300
 C3   C2 #2      C1     2   64   64    1     120.566     -4.867      0.019     -0.069      0.300
 C1   C2 #2      N2    64   64   82    0     105.914     -2.639     -0.019      0.039      0.300
 N2   C2 #2      C1    82   64   64    0     105.914     -2.639     -0.012      0.024      0.300
 C3   C2 #2      N2     2   64   82    1     133.520      9.047      0.019      0.129      0.300
 N2   C2 #2      C3    82   64    2    1     133.520      9.047     -0.012     -0.083      0.300
 C2   C3 #3      C4    64    2    2    2     119.919     -3.609      0.019     -0.051      0.300
 C4   C3 #3      C2     2    2   64    2     119.919     -3.609      0.021     -0.056      0.300
 C2   C3 #3      H1    64    2    5    2     119.408     -0.592      0.019     -0.008      0.300
 H1   C3 #3      C2     5    2   64    2     119.408     -0.592      0.005     -0.001      0.100
 C4   C3 #3      H1     2    2    5    0     120.673     -0.331      0.021     -0.004      0.207
 H1   C3 #3      C4     5    2    2    0     120.673     -0.331      0.005     -0.001      0.157
 C3   C4 #4      C5     2    2   63    2     120.513      2.236      0.021      0.035      0.300
 C5   C4 #4      C3    63    2    2    2     120.513      2.236      0.034      0.057      0.300
 C3   C4 #4      H2     2    2    5    0     121.311      0.307      0.021      0.003      0.207
 H2   C4 #4      C3     5    2    2    0     121.311      0.307      0.003      0.000      0.157
 C5   C4 #4      H2    63    2    5    2     118.176     -1.824      0.034     -0.047      0.300
 H2   C4 #4      C5     5    2   63    2     118.176     -1.824      0.003     -0.001      0.100
 C4   C5 #5      N3     2   63   39    1     119.327      1.463      0.034      0.038      0.300
 N3   C5 #5      C4    39   63    2    1     119.327      1.463      0.030      0.033      0.300
 C4   C5 #5      N6     2   63   66    1     132.844      0.461      0.034      0.012      0.300
 N6   C5 #5      C4    66   63    2    1     132.844      0.461      0.002      0.001      0.300
 N3   C5 #5      N6    39   63   66    0     107.829     -3.036      0.030     -0.100      0.436
 N6   C5 #5      N3    66   63   39    0     107.829     -3.036      0.002     -0.008      0.525
 C1   N1 #6      O1    64   65   59    0     103.561      0.109     -0.008     -0.001      0.594
 O1   N1 #6      C1    59   65   64    0     103.561      0.109      0.030      0.010      1.177
 C2   N2 #7      O1    64   82   59    0     107.613      1.953     -0.012     -0.018      0.300
 O1   N2 #7      C2    59   82   64    0     107.613      1.953      0.022      0.032      0.300
 C2   N2 #7      O2    64   82   32    0     135.004      3.298     -0.012     -0.030      0.300
 O2   N2 #7      C2    32   82   64    0     135.004      3.298     -0.003     -0.006      0.300
 O1   N2 #7      O2    59   82   32    0     117.383      2.723      0.022      0.044      0.300
 O2   N2 #7      O1    32   82   59    0     117.383      2.723     -0.003     -0.005      0.300
 C1   N3 #8      C5    64   39   63    2     120.797     -6.139      0.011     -0.049      0.300
 C5   N3 #8      C1    63   39   64    2     120.797     -6.139      0.030     -0.139      0.300
 C1   N3 #8      N4    64   39   65    1     130.017      4.617      0.011      0.037      0.300
 N4   N3 #8      C1    65   39   64    1     130.017      4.617      0.003      0.011      0.300
 C5   N3 #8      N4    63   39   65    0     109.186     -2.901      0.030     -0.162      0.741
 N4   N3 #8      C5    65   39   63    0     109.186     -2.901      0.003     -0.012      0.506
 N3   N4 #9      N5    39   65   66    0     105.369     -0.991      0.003     -0.003      0.397
 N5   N4 #9      N3    66   65   39    0     105.369     -0.991      0.005     -0.003      0.258
 N4   N5 #10     N6    65   66   66    0     111.537      0.231      0.005      0.001      0.199
 N6   N5 #10     N4    66   66   65    0     111.537      0.231      0.010      0.001      0.101
 C5   N6 #11     N5    63   66   66    0     106.080     -0.655      0.002     -0.001      0.234
 N5   N6 #11     C5    66   66   63    0     106.080     -0.655      0.010     -0.001      0.077
 N1   O1 #12     N2    65   59   82    0     108.060      4.436      0.030      0.100      0.300
 N2   O1 #12     N1    82   59   65    0     108.060      4.436      0.022      0.072      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0891


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   N3 #8         64 64 65 39         0.000       0.000      0.040
 C2   C1   N3   N1 #6         64 64 39 65         0.000       0.000      0.040
 N1   C1   N3   C2 #2         65 64 39 64         0.000       0.000      0.040
 C1   C2   C3   N2 #7         64 64  2 82         0.000       0.000      0.040
 C1   C2   N2   C3 #3         64 64 82  2         0.000       0.000      0.040
 C3   C2   N2   C1 #1          2 64 82 64         0.000       0.000      0.040
 C2   C3   C4   H1 #14        64  2  2  5         0.000       0.000      0.013
 C2   C3   H1   C4 #4         64  2  5  2         0.000       0.000      0.013
 C4   C3   H1   C2 #2          2  2  5 64         0.000       0.000      0.013
 C3   C4   C5   H2 #15         2  2 63  5         0.000       0.000      0.013
 C3   C4   H2   C5 #5          2  2  5 63         0.000       0.000      0.013
 C5   C4   H2   C3 #3         63  2  5  2         0.000       0.000      0.013
 C4   C5   N3   N6 #11         2 63 39 66         0.000       0.000      0.050
 C4   C5   N6   N3 #8          2 63 66 39         0.000       0.000      0.050
 N3   C5   N6   C4 #4         39 63 66  2         0.000       0.000      0.050
 C2   N2   O1   O2 #13        64 82 59 32         0.000       0.000      0.000
 C2   N2   O2   O1 #12        64 82 32 59         0.000       0.000      0.000
 O1   N2   O2   C2 #2         59 82 32 64         0.000       0.000      0.000
 C1   N3   C5   N4 #9         64 39 63 65         0.000       0.000      0.020
 C1   N3   N4   C5 #5         64 39 65 63         0.000       0.000      0.020
 C5   N3   N4   C1 #1         63 39 65 64         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       64  64   2   2     1       0.000     0.000   0.000   1.800   0.000
 C1   C2 #2      C3 #3      H1       64  64   2   5     1     180.000     0.000   0.000   1.800   0.000
 C1   C2 #2      N2 #7      O1       64  64  82  59     0       0.000     0.000   0.000   6.000   0.000
 C1   C2 #2      N2 #7      O2       64  64  82  32     0    -180.000     0.000   0.000   6.000   0.000
 C1   N1 #6      O1 #12     N2       64  65  59  82     0       0.000     0.000   0.000   7.000   0.000
 C1   N3 #8      C5 #5      C4       64  39  63   2     0       0.000     0.000   0.000   4.000   0.000
 C1   N3 #8      C5 #5      N6       64  39  63  66     0    -179.999     0.000   0.000   4.000   0.000
 C1   N3 #8      N4 #9      N5       64  39  65  66     0     180.000     0.000   0.000   4.000   0.000
 C2   C1 #1      N1 #6      O1       64  64  65  59     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      N3 #8      C5       64  64  39  63     1       0.000     0.000   0.000   6.000   0.000
 C2   C1 #1      N3 #8      N4       64  64  39  65     1     180.000     0.000   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5       64   2   2  63     0       0.000     0.000   0.000  12.000   0.000
 C2   C3 #3      C4 #4      H2       64   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C2   N2 #7      O1 #12     N1       64  82  59  65     0       0.000     0.000   0.000   3.600   0.000
 C3   C2 #2      C1 #1      N1        2  64  64  65     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N3        2  64  64  39     0       0.001     0.000   0.000   7.000   0.000
 C3   C2 #2      N2 #7      O1        2  64  82  59     0     180.000     0.000   0.000   6.000   0.000
 C3   C2 #2      N2 #7      O2        2  64  82  32     0      -0.001     0.000   0.000   6.000   0.000
 C3   C4 #4      C5 #5      N3        2   2  63  39     1       0.000     0.000   0.000   1.800   0.000
 C3   C4 #4      C5 #5      N6        2   2  63  66     1     179.999     0.000   0.000   1.800   0.000
 C4   C3 #3      C2 #2      N2        2   2  64  82     1    -180.000     0.000   0.000   1.800   0.000
 C4   C5 #5      N3 #8      N4        2  63  39  65     0     180.000     0.000   0.000   4.000   0.000
 C4   C5 #5      N6 #11     N5        2  63  66  66     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H1       63   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C5   N3 #8      C1 #1      N1       63  39  64  65     1    -180.000     0.000   0.000   6.000   0.000
 C5   N3 #8      N4 #9      N5       63  39  65  66     0       0.000     0.000   0.000   4.000   0.000
 C5   N6 #11     N5 #10     N4       63  66  66  65     0       0.001     0.000   0.000   7.000   0.000
 N1   C1 #1      C2 #2      N2       65  64  64  82     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #1      N3 #8      N4       65  64  39  65     1       0.000     0.000   0.000   6.000   0.000
 N1   O1 #12     N2 #7      O2       65  59  82  32     0    -180.000     0.000   0.000   3.600   0.000
 N2   C2 #2      C1 #1      N3       82  64  64  39     0    -180.000     0.000   0.000   7.000   0.000
 N2   C2 #2      C3 #3      H1       82  64   2   5     1       0.001     0.000   0.000   1.800   0.000
 N3   C1 #1      N1 #6      O1       39  64  65  59     0     180.000     0.000   0.000   7.000   0.000
 N3   C5 #5      C4 #4      H2       39  63   2   5     1    -180.000     0.000   0.000   1.800   0.000
 N3   C5 #5      N6 #11     N5       39  63  66  66     0      -0.001     0.000   0.000   7.000   0.000
 N3   N4 #9      N5 #10     N6       39  65  66  66     0       0.000     0.000   0.000   7.000   0.000
 N4   N3 #8      C5 #5      N6       65  39  63  66     0       0.001     0.000   0.000   4.000   0.000
 N6   C5 #5      C4 #4      H2       66  63   2   5     1      -0.001     0.000   0.000   1.800   0.000
 H1   C3 #3      C4 #4      H2        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    50.350    10.651    22.845   -12.195    39.700     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.816    3.672    5.436   -1.764   -1.932  4.193  0.068 
 C5 #5      C2 #2       2.795    3.958    5.809   -1.851   -1.586  4.193  0.068 
 N1 #6      C3 #3       3.624   -0.007    0.275   -0.283    2.889  4.055  0.068 
 N1 #6      C4 #4       4.138   -0.067    0.052   -0.119    3.411  4.055  0.068 
 N1 #6      C5 #5       3.684   -0.029    0.225   -0.254   -3.866  4.055  0.068 
 N2 #7      C4 #4       3.704   -0.038    0.196   -0.235   -6.638  4.035  0.067 
 N2 #7      C5 #5       4.104   -0.066    0.054   -0.120   10.781  4.035  0.067 
 N3 #8      C3 #3       2.805    3.068    4.652   -1.584   -5.867  4.095  0.069 
 N3 #8      N2 #7       3.505   -0.011    0.284   -0.295   43.168  3.915  0.072 
 N4 #9      C2 #2       3.707   -0.035    0.209   -0.244    3.547  4.055  0.068 
 N4 #9      C3 #3       4.130   -0.067    0.054   -0.121    3.454  4.055  0.068 
 N4 #9      C4 #4       3.575    0.015    0.324   -0.309    3.016  4.055  0.068 
 N4 #9      N1 #6       3.054    0.585    1.279   -0.694   13.742  3.890  0.072 
 N5 #10     C1 #1       3.508    0.004    0.279   -0.275    0.000  3.955  0.063 
 N5 #10     C2 #2       4.485   -0.043    0.012   -0.055    0.000  3.955  0.063 
 N5 #10     C3 #3       4.507   -0.042    0.011   -0.053    0.000  3.955  0.063 
 N5 #10     C4 #4       3.576   -0.021    0.222   -0.243    0.000  3.955  0.063 
 N5 #10     N1 #6       4.302   -0.046    0.012   -0.059    0.000  3.767  0.070 
 N6 #11     C1 #1       3.519    0.000    0.269   -0.270   -4.998  3.955  0.063 
 N6 #11     C2 #2       4.089   -0.060    0.041   -0.101    3.472  3.955  0.063 
 N6 #11     C3 #3       3.692   -0.047    0.150   -0.197    2.340  3.955  0.063 
 O1 #12     C3 #3       3.670   -0.048    0.138   -0.186    0.815  3.916  0.061 
 O1 #12     N3 #8       3.537   -0.053    0.155   -0.209   -5.257  3.776  0.068 
 O2 #13     C1 #1       3.425    0.051    0.379   -0.328   -9.609  3.955  0.064 
 O2 #13     C3 #3       3.206    0.303    0.807   -0.504    5.036  3.955  0.064 
 O2 #13     C4 #4       4.521   -0.042    0.011   -0.053    4.829  3.955  0.064 
 O2 #13     N1 #6       3.482   -0.047    0.194   -0.241   18.287  3.767  0.072 
 H1 #14     C1 #1       3.434   -0.009    0.085   -0.094    2.271  3.793  0.025 
 H1 #14     C5 #5       3.416   -0.007    0.091   -0.097    1.525  3.793  0.025 
 H1 #14     N2 #7       2.883    0.121    0.347   -0.225   12.139  3.526  0.030 
 H1 #14     N3 #8       3.893   -0.024    0.012   -0.036    8.169  3.633  0.028 
 H1 #14     O2 #13      3.120   -0.023    0.090   -0.114   -9.947  3.368  0.034 
 H2 #15     C1 #1       3.902   -0.024    0.017   -0.041    2.670  3.793  0.025 
 H2 #15     C2 #2       3.409   -0.006    0.093   -0.099   -1.383  3.793  0.025 
 H2 #15     N3 #8       3.411   -0.023    0.063   -0.086    6.979  3.633  0.028 
 H2 #15     N6 #11      2.841    0.065    0.268   -0.203   -4.369  3.368  0.034 
 H2 #15     H1 #14      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KESNEB

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3        32    O4 #4        32
 O5 #5        32    N1 #6        45    N2 #7        45    N3 #8        67
 C1 #9        37    C2 #10       37    C3 #11       37    C4 #12       37
 C5 #13       37    C6 #14       37    C7 #15        3    C8 #16        1
 C9 #17        1    C10 #18       1    C11 #19       1    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H13 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2N    O2 #2       O2N    O3 #3       O2N    O4 #4       O2N 
 O5 #5       OXN    N1 #6       NO2    N2 #7       NO2    N3 #8       N2OX
 C1 #9       CB     C2 #10      CB     C3 #11      CB     C4 #12      CB  
 C5 #13      CB     C6 #14      CB     C7 #15      C=N    C8 #16      CR  
 C9 #17      CR     C10 #18     CR     C11 #19     CR     H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H13 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.520    O2 #2     -0.520    O3 #3     -0.520    O4 #4     -0.520
 O5 #5     -0.633    N1 #6      0.907    N2 #7      0.907    N3 #8      0.530
 C1 #9      0.086    C2 #10     0.133    C3 #11    -0.150    C4 #12     0.133
 C5 #13    -0.150    C6 #14    -0.150    C7 #15    -0.142    C8 #16     0.099
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    H1 #20     0.150
 H2 #21     0.150    H3 #22     0.150    H4 #23     0.060    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     85.44380
 
 Bond Stretching          4.09095
 Angle Bending           10.94700
 Out-of-Plane Bending     0.06025
 Stretch-Bend             2.52715
 Bond Torsion
     Rotatable Bonds      9.09358
     Ring Bonds           0.12096
     Total Torsion        9.21454
 Nonbonded
     vdW Repulsion       83.18396
     vdW Attraction     -42.01139
     Net vdW             41.17256
 Electrostatic           17.43135
 
     RMS gradient =  3.18E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #6         32   45     0      1.237    1.233    0.004     0.012     9.420
 O2 #2      N1 #6         32   45     0      1.238    1.233    0.005     0.015     9.420
 O3 #3      N2 #7         32   45     0      1.238    1.233    0.005     0.019     9.420
 O4 #4      N2 #7         32   45     0      1.238    1.233    0.005     0.017     9.420
 O5 #5      N3 #8         32   67     0      1.277    1.269    0.008     0.040     7.926
 N1 #6      C2 #10        45   37     0      1.454    1.431    0.023     0.170     4.705
 N2 #7      C4 #12        45   37     0      1.469    1.431    0.038     0.453     4.705
 N3 #8      C7 #15        67    3     0      1.320    1.304    0.016     0.149     8.217
 N3 #8      C8 #16        67    1     0      1.513    1.459    0.054     0.801     4.188
 C1 #9      C2 #10        37   37     0      1.403    1.374    0.029     0.323     5.573
 C1 #9      C6 #14        37   37     0      1.402    1.374    0.028     0.291     5.573
 C1 #9      C7 #15        37    3     1      1.474    1.457    0.017     0.094     4.488
 C2 #10     C3 #11        37   37     0      1.404    1.374    0.030     0.335     5.573
 C3 #11     C4 #12        37   37     0      1.400    1.374    0.026     0.249     5.573
 C3 #11     H1 #20        37    5     0      1.089    1.084    0.005     0.011     5.306
 C4 #12     C5 #13        37   37     0      1.402    1.374    0.028     0.287     5.573
 C5 #13     C6 #14        37   37     0      1.400    1.374    0.026     0.264     5.573
 C5 #13     H2 #21        37    5     0      1.090    1.084    0.006     0.012     5.306
 C6 #14     H3 #22        37    5     0      1.090    1.084    0.006     0.012     5.306
 C7 #15     H4 #23         3    5     0      1.100    1.101   -0.001     0.000     4.650
 C8 #16     C9 #17         1    1     0      1.530    1.508    0.022     0.147     4.258
 C8 #16     C10 #18        1    1     0      1.536    1.508    0.028     0.220     4.258
 C8 #16     C11 #19        1    1     0      1.530    1.508    0.022     0.145     4.258
 C9 #17     H5 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #17     H6 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #17     H7 #26         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #18    H8 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #18    H9 #28         1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #18    H10 #29        1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #19    H11 #30        1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #19    H12 #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #19    H13 #32        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.0909


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #6      O2    32   45   32    0     125.516    128.036     -2.520      0.208      1.467
 O1   N1 #6      C2    32   45   37    0     117.705    117.857     -0.152      0.001      1.298
 O2   N1 #6      C2    32   45   37    0     116.778    117.857     -1.079      0.033      1.298
 O3   N2 #7      O4    32   45   32    0     124.854    128.036     -3.182      0.333      1.467
 O3   N2 #7      C4    32   45   37    0     117.440    117.857     -0.417      0.005      1.298
 O4   N2 #7      C4    32   45   37    0     117.705    117.857     -0.152      0.001      1.298
 O5   N3 #8      C7    32   67    3    0     119.533    120.945     -1.412      0.057      1.290
 O5   N3 #8      C8    32   67    1    0     118.606    119.589     -0.983      0.026      1.233
 C7   N3 #8      C8     3   67    1    0     121.852    120.683      1.169      0.029      0.982
 C2   C1 #9      C6    37   37   37    0     118.601    119.977     -1.376      0.028      0.669
 C2   C1 #9      C7    37   37    3    1     121.406    114.475      6.931      0.800      0.798
 C6   C1 #9      C7    37   37    3    1     119.844    114.475      5.369      0.485      0.798
 N1   C2 #10     C1    45   37   37    0     120.930    112.337      8.593      1.695      1.114
 N1   C2 #10     C3    45   37   37    0     117.431    112.337      5.094      0.611      1.114
 C1   C2 #10     C3    37   37   37    0     121.635    119.977      1.658      0.040      0.669
 C2   C3 #11     C4    37   37   37    0     118.703    119.977     -1.274      0.024      0.669
 C2   C3 #11     H1    37   37    5    0     120.269    120.571     -0.302      0.001      0.563
 C4   C3 #11     H1    37   37    5    0     121.028    120.571      0.457      0.003      0.563
 N2   C4 #12     C3    45   37   37    0     119.720    112.337      7.383      1.263      1.114
 N2   C4 #12     C5    45   37   37    0     119.710    112.337      7.373      1.259      1.114
 C3   C4 #12     C5    37   37   37    0     120.570    119.977      0.593      0.005      0.669
 C4   C5 #13     C6    37   37   37    0     119.874    119.977     -0.103      0.000      0.669
 C4   C5 #13     H2    37   37    5    0     121.296    120.571      0.725      0.006      0.563
 C6   C5 #13     H2    37   37    5    0     118.829    120.571     -1.742      0.038      0.563
 C1   C6 #14     C5    37   37   37    0     120.607    119.977      0.630      0.006      0.669
 C1   C6 #14     H3    37   37    5    0     120.832    120.571      0.261      0.001      0.563
 C5   C6 #14     H3    37   37    5    0     118.561    120.571     -2.010      0.051      0.563
 N3   C7 #15     C1    67    3   37    1     124.148    114.460      9.688      2.080      1.084
 N3   C7 #15     H4    67    3    5    0     117.333    113.698      3.635      0.198      0.700
 C1   C7 #15     H4    37    3    5    1     118.468    116.400      2.068      0.052      0.564
 N3   C8 #16     C9    67    1    1    0     107.946    104.557      3.389      0.299      1.216
 N3   C8 #16     C10   67    1    1    0     109.163    104.557      4.606      0.547      1.216
 N3   C8 #16     C11   67    1    1    0     107.832    104.557      3.275      0.279      1.216
 C9   C8 #16     C10    1    1    1    0     109.592    109.608     -0.016      0.000      0.851
 C9   C8 #16     C11    1    1    1    0     112.493    109.608      2.885      0.152      0.851
 C10  C8 #16     C11    1    1    1    0     109.735    109.608      0.127      0.000      0.851
 C8   C9 #17     H5     1    1    5    0     112.309    110.549      1.760      0.043      0.636
 C8   C9 #17     H6     1    1    5    0     110.805    110.549      0.256      0.001      0.636
 C8   C9 #17     H7     1    1    5    0     111.181    110.549      0.632      0.006      0.636
 H5   C9 #17     H6     5    1    5    0     107.047    108.836     -1.789      0.037      0.516
 H5   C9 #17     H7     5    1    5    0     107.429    108.836     -1.407      0.023      0.516
 H6   C9 #17     H7     5    1    5    0     107.849    108.836     -0.987      0.011      0.516
 C8   C10 #18    H8     1    1    5    0     110.810    110.549      0.261      0.001      0.636
 C8   C10 #18    H9     1    1    5    0     111.658    110.549      1.109      0.017      0.636
 C8   C10 #18    H10    1    1    5    0     111.610    110.549      1.061      0.016      0.636
 H8   C10 #18    H9     5    1    5    0     107.338    108.836     -1.498      0.026      0.516
 H8   C10 #18    H10    5    1    5    0     107.401    108.836     -1.435      0.024      0.516
 H9   C10 #18    H10    5    1    5    0     107.812    108.836     -1.024      0.012      0.516
 C8   C11 #19    H11    1    1    5    0     111.186    110.549      0.637      0.006      0.636
 C8   C11 #19    H12    1    1    5    0     110.810    110.549      0.261      0.001      0.636
 C8   C11 #19    H13    1    1    5    0     112.272    110.549      1.723      0.041      0.636
 H11  C11 #19    H12    5    1    5    0     107.856    108.836     -0.980      0.011      0.516
 H11  C11 #19    H13    5    1    5    0     107.404    108.836     -1.432      0.023      0.516
 H12  C11 #19    H13    5    1    5    0     107.094    108.836     -1.742      0.035      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.9470


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #6      O2    32   45   32    0     125.516     -2.520      0.004     -0.008      0.300
 O2   N1 #6      O1    32   45   32    0     125.516     -2.520      0.005     -0.009      0.300
 O1   N1 #6      C2    32   45   37    0     117.705     -0.152      0.004      0.000      0.300
 C2   N1 #6      O1    37   45   32    0     117.705     -0.152      0.023     -0.003      0.300
 O2   N1 #6      C2    32   45   37    0     116.778     -1.079      0.005     -0.004      0.300
 C2   N1 #6      O2    37   45   32    0     116.778     -1.079      0.023     -0.019      0.300
 O3   N2 #7      O4    32   45   32    0     124.854     -3.182      0.005     -0.013      0.300
 O4   N2 #7      O3    32   45   32    0     124.854     -3.182      0.005     -0.012      0.300
 O3   N2 #7      C4    32   45   37    0     117.440     -0.417      0.005     -0.002      0.300
 C4   N2 #7      O3    37   45   32    0     117.440     -0.417      0.038     -0.012      0.300
 O4   N2 #7      C4    32   45   37    0     117.705     -0.152      0.005     -0.001      0.300
 C4   N2 #7      O4    37   45   32    0     117.705     -0.152      0.038     -0.004      0.300
 O5   N3 #8      C7    32   67    3    0     119.533     -1.412      0.008     -0.009      0.300
 C7   N3 #8      O5     3   67   32    0     119.533     -1.412      0.016     -0.017      0.300
 O5   N3 #8      C8    32   67    1    0     118.606     -0.983      0.008     -0.006      0.300
 C8   N3 #8      O5     1   67   32    0     118.606     -0.983      0.054     -0.040      0.300
 C7   N3 #8      C8     3   67    1    0     121.852      1.169      0.016      0.014      0.300
 C8   N3 #8      C7     1   67    3    0     121.852      1.169      0.054      0.048      0.300
 C2   C1 #9      C6    37   37   37    0     118.601     -1.376      0.029      0.042     -0.411
 C6   C1 #9      C2    37   37   37    0     118.601     -1.376      0.028      0.039     -0.411
 C2   C1 #9      C7    37   37    3    1     121.406      6.931      0.029      0.110      0.217
 C7   C1 #9      C2     3   37   37    1     121.406      6.931      0.017      0.054      0.179
 C6   C1 #9      C7    37   37    3    1     119.844      5.369      0.028      0.081      0.217
 C7   C1 #9      C6     3   37   37    1     119.844      5.369      0.017      0.042      0.179
 N1   C2 #10     C1    45   37   37    0     120.930      8.593      0.023      0.148      0.300
 C1   C2 #10     N1    37   37   45    0     120.930      8.593      0.029      0.189      0.300
 N1   C2 #10     C3    45   37   37    0     117.431      5.094      0.023      0.088      0.300
 C3   C2 #10     N1    37   37   45    0     117.431      5.094      0.030      0.114      0.300
 C1   C2 #10     C3    37   37   37    0     121.635      1.658      0.029     -0.050     -0.411
 C3   C2 #10     C1    37   37   37    0     121.635      1.658      0.030     -0.051     -0.411
 C2   C3 #11     C4    37   37   37    0     118.703     -1.274      0.030      0.039     -0.411
 C4   C3 #11     C2    37   37   37    0     118.703     -1.274      0.026      0.034     -0.411
 C2   C3 #11     H1    37   37    5    0     120.269     -0.302      0.030     -0.006      0.250
 H1   C3 #11     C2     5   37   37    0     120.269     -0.302      0.005     -0.001      0.279
 C4   C3 #11     H1    37   37    5    0     121.028      0.457      0.026      0.007      0.250
 H1   C3 #11     C4     5   37   37    0     121.028      0.457      0.005      0.002      0.279
 N2   C4 #12     C3    45   37   37    0     119.720      7.383      0.038      0.211      0.300
 C3   C4 #12     N2    37   37   45    0     119.720      7.383      0.026      0.142      0.300
 N2   C4 #12     C5    45   37   37    0     119.710      7.373      0.038      0.211      0.300
 C5   C4 #12     N2    37   37   45    0     119.710      7.373      0.028      0.153      0.300
 C3   C4 #12     C5    37   37   37    0     120.570      0.593      0.026     -0.016     -0.411
 C5   C4 #12     C3    37   37   37    0     120.570      0.593      0.028     -0.017     -0.411
 C4   C5 #13     C6    37   37   37    0     119.874     -0.103      0.028      0.003     -0.411
 C6   C5 #13     C4    37   37   37    0     119.874     -0.103      0.026      0.003     -0.411
 C4   C5 #13     H2    37   37    5    0     121.296      0.725      0.028      0.013      0.250
 H2   C5 #13     C4     5   37   37    0     121.296      0.725      0.006      0.003      0.279
 C6   C5 #13     H2    37   37    5    0     118.829     -1.742      0.026     -0.029      0.250
 H2   C5 #13     C6     5   37   37    0     118.829     -1.742      0.006     -0.007      0.279
 C1   C6 #14     C5    37   37   37    0     120.607      0.630      0.028     -0.018     -0.411
 C5   C6 #14     C1    37   37   37    0     120.607      0.630      0.026     -0.017     -0.411
 C1   C6 #14     H3    37   37    5    0     120.832      0.261      0.028      0.005      0.250
 H3   C6 #14     C1     5   37   37    0     120.832      0.261      0.006      0.001      0.279
 C5   C6 #14     H3    37   37    5    0     118.561     -2.010      0.026     -0.033      0.250
 H3   C6 #14     C5     5   37   37    0     118.561     -2.010      0.006     -0.008      0.279
 N3   C7 #15     C1    67    3   37    1     124.148      9.688      0.016      0.118      0.300
 C1   C7 #15     N3    37    3   67    1     124.148      9.688      0.017      0.126      0.300
 N3   C7 #15     H4    67    3    5    0     117.333      3.635      0.016      0.044      0.300
 H4   C7 #15     N3     5    3   67    0     117.333      3.635     -0.001     -0.001      0.100
 C1   C7 #15     H4    37    3    5    2     118.468      2.068      0.017      0.027      0.300
 H4   C7 #15     C1     5    3   37    2     118.468      2.068     -0.001      0.000      0.100
 N3   C8 #16     C9    67    1    1    0     107.946      3.389      0.054      0.139      0.300
 C9   C8 #16     N3     1    1   67    0     107.946      3.389      0.022      0.057      0.300
 N3   C8 #16     C10   67    1    1    0     109.163      4.606      0.054      0.189      0.300
 C10  C8 #16     N3     1    1   67    0     109.163      4.606      0.028      0.096      0.300
 N3   C8 #16     C11   67    1    1    0     107.832      3.275      0.054      0.134      0.300
 C11  C8 #16     N3     1    1   67    0     107.832      3.275      0.022      0.055      0.300
 C9   C8 #16     C10    1    1    1    0     109.592     -0.016      0.022      0.000      0.206
 C10  C8 #16     C9     1    1    1    0     109.592     -0.016      0.028      0.000      0.206
 C9   C8 #16     C11    1    1    1    0     112.493      2.885      0.022      0.033      0.206
 C11  C8 #16     C9     1    1    1    0     112.493      2.885      0.022      0.033      0.206
 C10  C8 #16     C11    1    1    1    0     109.735      0.127      0.028      0.002      0.206
 C11  C8 #16     C10    1    1    1    0     109.735      0.127      0.022      0.001      0.206
 C8   C9 #17     H5     1    1    5    0     112.309      1.760      0.022      0.022      0.227
 H5   C9 #17     C8     5    1    1    0     112.309      1.760      0.002      0.001      0.070
 C8   C9 #17     H6     1    1    5    0     110.805      0.256      0.022      0.003      0.227
 H6   C9 #17     C8     5    1    1    0     110.805      0.256      0.003      0.000      0.070
 C8   C9 #17     H7     1    1    5    0     111.181      0.632      0.022      0.008      0.227
 H7   C9 #17     C8     5    1    1    0     111.181      0.632      0.003      0.000      0.070
 H5   C9 #17     H6     5    1    5    0     107.047     -1.789      0.002     -0.001      0.115
 H6   C9 #17     H5     5    1    5    0     107.047     -1.789      0.003     -0.001      0.115
 H5   C9 #17     H7     5    1    5    0     107.429     -1.407      0.002     -0.001      0.115
 H7   C9 #17     H5     5    1    5    0     107.429     -1.407      0.003     -0.001      0.115
 H6   C9 #17     H7     5    1    5    0     107.849     -0.987      0.003     -0.001      0.115
 H7   C9 #17     H6     5    1    5    0     107.849     -0.987      0.003     -0.001      0.115
 C8   C10 #18    H8     1    1    5    0     110.810      0.261      0.028      0.004      0.227
 H8   C10 #18    C8     5    1    1    0     110.810      0.261      0.003      0.000      0.070
 C8   C10 #18    H9     1    1    5    0     111.658      1.109      0.028      0.017      0.227
 H9   C10 #18    C8     5    1    1    0     111.658      1.109      0.003      0.001      0.070
 C8   C10 #18    H10    1    1    5    0     111.610      1.061      0.028      0.017      0.227
 H10  C10 #18    C8     5    1    1    0     111.610      1.061      0.003      0.001      0.070
 H8   C10 #18    H9     5    1    5    0     107.338     -1.498      0.003     -0.001      0.115
 H9   C10 #18    H8     5    1    5    0     107.338     -1.498      0.003     -0.001      0.115
 H8   C10 #18    H10    5    1    5    0     107.401     -1.435      0.003     -0.001      0.115
 H10  C10 #18    H8     5    1    5    0     107.401     -1.435      0.003     -0.001      0.115
 H9   C10 #18    H10    5    1    5    0     107.812     -1.024      0.003     -0.001      0.115
 H10  C10 #18    H9     5    1    5    0     107.812     -1.024      0.003     -0.001      0.115
 C8   C11 #19    H11    1    1    5    0     111.186      0.637      0.022      0.008      0.227
 H11  C11 #19    C8     5    1    1    0     111.186      0.637      0.003      0.000      0.070
 C8   C11 #19    H12    1    1    5    0     110.810      0.261      0.022      0.003      0.227
 H12  C11 #19    C8     5    1    1    0     110.810      0.261      0.003      0.000      0.070
 C8   C11 #19    H13    1    1    5    0     112.272      1.723      0.022      0.022      0.227
 H13  C11 #19    C8     5    1    1    0     112.272      1.723      0.002      0.001      0.070
 H11  C11 #19    H12    5    1    5    0     107.856     -0.980      0.003     -0.001      0.115
 H12  C11 #19    H11    5    1    5    0     107.856     -0.980      0.003     -0.001      0.115
 H11  C11 #19    H13    5    1    5    0     107.404     -1.432      0.003     -0.001      0.115
 H13  C11 #19    H11    5    1    5    0     107.404     -1.432      0.002     -0.001      0.115
 H12  C11 #19    H13    5    1    5    0     107.094     -1.742      0.003     -0.001      0.115
 H13  C11 #19    H12    5    1    5    0     107.094     -1.742      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.5271


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C2 #10        32 45 32 37         0.435       0.001      0.150
 O1   N1   C2   O2 #2         32 45 37 32        -0.400       0.001      0.150
 O2   N1   C2   O1 #1         32 45 37 32         0.397       0.001      0.150
 O3   N2   O4   C4 #12        32 45 32 37        -0.183       0.000      0.150
 O3   N2   C4   O4 #4         32 45 37 32         0.169       0.000      0.150
 O4   N2   C4   O3 #3         32 45 37 32        -0.170       0.000      0.150
 O5   N3   C7   C8 #16        32 67  3  1        -0.967       0.001      0.070
 O5   N3   C8   C7 #15        32 67  1  3         0.958       0.001      0.070
 C7   N3   C8   O5 #5          3 67  1 32        -0.990       0.002      0.070
 C2   C1   C6   C7 #15        37 37 37  3        -3.784       0.008      0.027
 C2   C1   C7   C6 #14        37 37  3 37         3.893       0.009      0.027
 C6   C1   C7   C2 #10        37 37  3 37        -3.830       0.009      0.027
 N1   C2   C1   C3 #11        45 37 37 37        -0.600       0.000      0.035
 N1   C2   C3   C1 #9         45 37 37 37         0.580       0.000      0.035
 C1   C2   C3   N1 #6         37 37 37 45        -0.604       0.000      0.035
 C2   C3   C4   H1 #20        37 37 37  5        -0.124       0.000      0.015
 C2   C3   H1   C4 #12        37 37  5 37         0.126       0.000      0.015
 C4   C3   H1   C2 #10        37 37  5 37        -0.127       0.000      0.015
 N2   C4   C3   C5 #13        45 37 37 37         0.155       0.000      0.035
 N2   C4   C5   C3 #11        45 37 37 37        -0.155       0.000      0.035
 C3   C4   C5   N2 #7         37 37 37 45         0.156       0.000      0.035
 C4   C5   C6   H2 #21        37 37 37  5         0.000       0.000      0.015
 C4   C5   H2   C6 #14        37 37  5 37         0.000       0.000      0.015
 C6   C5   H2   C4 #12        37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H3 #22        37 37 37  5         0.000       0.000      0.015
 C1   C6   H3   C5 #13        37 37  5 37         0.000       0.000      0.015
 C5   C6   H3   C1 #9         37 37  5 37         0.000       0.000      0.015
 N3   C7   C1   H4 #23        67  3 37  5        -2.346       0.010      0.081
 N3   C7   H4   C1 #9         67  3  5 37         2.186       0.008      0.081
 C1   C7   H4   N3 #8         37  3  5 67        -2.209       0.009      0.081

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0602


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #6      C2 #10     C1       32  45  37  37     0     -49.045     1.027   0.000   1.800   0.000
 O1   N1 #6      C2 #10     C3       32  45  37  37     0     130.280     1.048   0.000   1.800   0.000
 O2   N1 #6      C2 #10     C1       32  45  37  37     0     131.403     1.013   0.000   1.800   0.000
 O2   N1 #6      C2 #10     C3       32  45  37  37     0     -49.272     1.034   0.000   1.800   0.000
 O3   N2 #7      C4 #12     C3       32  45  37  37     0      -5.875     0.019   0.000   1.800   0.000
 O3   N2 #7      C4 #12     C5       32  45  37  37     0     174.303     0.018   0.000   1.800   0.000
 O4   N2 #7      C4 #12     C3       32  45  37  37     0     173.934     0.020   0.000   1.800   0.000
 O4   N2 #7      C4 #12     C5       32  45  37  37     0      -5.888     0.019   0.000   1.800   0.000
 O5   N3 #8      C7 #15     C1       32  67   3  37     0      -0.064     0.000   0.000  12.000   0.000
 O5   N3 #8      C7 #15     H4       32  67   3   5     0     177.294     0.027   0.000  12.000   0.000
 O5   N3 #8      C8 #16     C9       32  67   1   1     0     121.241     0.000   0.000   0.000   0.000
 O5   N3 #8      C8 #16     C10      32  67   1   1     0       2.182     0.000   0.000   0.000   0.000
 O5   N3 #8      C8 #16     C11      32  67   1   1     0    -116.982     0.000   0.000   0.000   0.000
 N1   C2 #10     C1 #9      C6       45  37  37  37     0    -179.784     0.000   0.000   7.000   0.000
 N1   C2 #10     C1 #9      C7       45  37  37   3     0      -4.219     0.038   0.000   7.000   0.000
 N1   C2 #10     C3 #11     C4       45  37  37  37     0    -179.432     0.001   0.000   7.000   0.000
 N1   C2 #10     C3 #11     H1       45  37  37   5     0       0.424     0.000   0.000   7.000   0.000
 N2   C4 #12     C3 #11     C2       45  37  37  37     0     179.783     0.000   0.000   7.000   0.000
 N2   C4 #12     C3 #11     H1       45  37  37   5     0      -0.073     0.000   0.000   7.000   0.000
 N2   C4 #12     C5 #13     C6       45  37  37  37     0     179.905     0.000   0.000   7.000   0.000
 N2   C4 #12     C5 #13     H2       45  37  37   5     0      -0.090     0.000   0.000   7.000   0.000
 N3   C7 #15     C1 #9      C2       67   3  37  37     1     137.772     1.129   0.000   2.500   0.000
 N3   C7 #15     C1 #9      C6       67   3  37  37     1     -46.717     1.325   0.000   2.500   0.000
 N3   C8 #16     C9 #17     H5       67   1   1   5     0      64.865     0.005   0.000   0.000   0.300
 N3   C8 #16     C9 #17     H6       67   1   1   5     0    -175.473     0.004   0.000   0.000   0.300
 N3   C8 #16     C9 #17     H7       67   1   1   5     0     -55.547     0.004   0.000   0.000   0.300
 N3   C8 #16     C10 #18    H8       67   1   1   5     0     179.668     0.000   0.000   0.000   0.300
 N3   C8 #16     C10 #18    H9       67   1   1   5     0     -60.732     0.000   0.000   0.000   0.300
 N3   C8 #16     C10 #18    H10      67   1   1   5     0      60.020     0.000   0.000   0.000   0.300
 N3   C8 #16     C11 #19    H11      67   1   1   5     0      55.624     0.004   0.000   0.000   0.300
 N3   C8 #16     C11 #19    H12      67   1   1   5     0     175.565     0.004   0.000   0.000   0.300
 N3   C8 #16     C11 #19    H13      67   1   1   5     0     -64.733     0.005   0.000   0.000   0.300
 C1   C2 #10     C3 #11     C4       37  37  37  37     0      -0.113     0.000   0.000   7.000   0.000
 C1   C2 #10     C3 #11     H1       37  37  37   5     0     179.744     0.000   0.000   7.000   0.000
 C1   C6 #14     C5 #13     C4       37  37  37  37     0       0.747     0.001   0.000   7.000   0.000
 C1   C6 #14     C5 #13     H2       37  37  37   5     0    -179.258     0.001   0.000   7.000   0.000
 C1   C7 #15     N3 #8      C8       37   3  67   1     0    -178.926     0.004   0.000  12.000   0.000
 C2   C1 #9      C6 #14     C5       37  37  37  37     0      -1.233     0.003   0.000   7.000   0.000
 C2   C1 #9      C6 #14     H3       37  37  37   5     0     178.771     0.003   0.000   7.000   0.000
 C2   C1 #9      C7 #15     H4       37  37   3   5     1     -39.559     1.014   0.000   2.500   0.000
 C2   C3 #11     C4 #12     C5       37  37  37  37     0      -0.397     0.000   0.000   7.000   0.000
 C3   C2 #10     C1 #9      C6       37  37  37  37     0       0.920     0.002   0.000   7.000   0.000
 C3   C2 #10     C1 #9      C7       37  37  37   3     0     176.486     0.026   0.000   7.000   0.000
 C3   C4 #12     C5 #13     C6       37  37  37  37     0       0.085     0.000   0.000   7.000   0.000
 C3   C4 #12     C5 #13     H2       37  37  37   5     0    -179.910     0.000   0.000   7.000   0.000
 C4   C5 #13     C6 #14     H3       37  37  37   5     0    -179.256     0.001   0.000   7.000   0.000
 C5   C4 #12     C3 #11     H1       37  37  37   5     0     179.747     0.000   0.000   7.000   0.000
 C5   C6 #14     C1 #9      C7       37  37  37   3     0    -176.869     0.021   0.000   7.000   0.000
 C6   C1 #9      C7 #15     H4       37  37   3   5     1     135.952     1.208   0.000   2.500   0.000
 C7   N3 #8      C8 #16     C9        3  67   1   1     0     -59.887     0.000   0.000   0.000   0.000
 C7   N3 #8      C8 #16     C10       3  67   1   1     0    -178.946     0.000   0.000   0.000   0.000
 C7   N3 #8      C8 #16     C11       3  67   1   1     0      61.890     0.000   0.000   0.000   0.000
 C7   C1 #9      C6 #14     H3        3  37  37   5     0       3.135     0.021   0.000   7.000   0.000
 C8   N3 #8      C7 #15     H4        1  67   3   5     0      -1.568     0.009   0.000  12.000   0.000
 C9   C8 #16     C10 #18    H8        1   1   1   5     0      61.638    -0.016   0.639  -0.630   0.264
 C9   C8 #16     C10 #18    H9        1   1   1   5     0    -178.762     0.000   0.639  -0.630   0.264
 C9   C8 #16     C10 #18    H10       1   1   1   5     0     -58.010     0.036   0.639  -0.630   0.264
 C9   C8 #16     C11 #19    H11       1   1   1   5     0     174.540     0.001   0.639  -0.630   0.264
 C9   C8 #16     C11 #19    H12       1   1   1   5     0     -65.519    -0.064   0.639  -0.630   0.264
 C9   C8 #16     C11 #19    H13       1   1   1   5     0      54.182     0.098   0.639  -0.630   0.264
 C10  C8 #16     C9 #17     H5        1   1   1   5     0    -176.349     0.000   0.639  -0.630   0.264
 C10  C8 #16     C9 #17     H6        1   1   1   5     0     -56.687     0.057   0.639  -0.630   0.264
 C10  C8 #16     C9 #17     H7        1   1   1   5     0      63.239    -0.037   0.639  -0.630   0.264
 C10  C8 #16     C11 #19    H11       1   1   1   5     0     -63.176    -0.036   0.639  -0.630   0.264
 C10  C8 #16     C11 #19    H12       1   1   1   5     0      56.766     0.056   0.639  -0.630   0.264
 C10  C8 #16     C11 #19    H13       1   1   1   5     0     176.467     0.000   0.639  -0.630   0.264
 C11  C8 #16     C9 #17     H5        1   1   1   5     0     -53.984     0.102   0.639  -0.630   0.264
 C11  C8 #16     C9 #17     H6        1   1   1   5     0      65.678    -0.066   0.639  -0.630   0.264
 C11  C8 #16     C9 #17     H7        1   1   1   5     0    -174.396     0.001   0.639  -0.630   0.264
 C11  C8 #16     C10 #18    H8        1   1   1   5     0     -62.356    -0.026   0.639  -0.630   0.264
 C11  C8 #16     C10 #18    H9        1   1   1   5     0      57.244     0.048   0.639  -0.630   0.264
 C11  C8 #16     C10 #18    H10       1   1   1   5     0     177.996     0.000   0.639  -0.630   0.264
 H2   C5 #13     C6 #14     H3        5  37  37   5     0       0.738     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.2145


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    67.697    41.173    83.184   -42.011    17.431     9.094

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #8      O1 #1       3.728   -0.073    0.075   -0.148  -24.225  3.738  0.073 
 N3 #8      N1 #6       4.053   -0.069    0.050   -0.119   38.906  3.940  0.071 
 C1 #9      O1 #1       2.913    1.264    2.195   -0.931   -3.768  3.955  0.064 
 C1 #9      O2 #2       3.449    0.035    0.349   -0.314   -3.190  3.955  0.064 
 C1 #9      O5 #5       2.780    2.181    3.436   -1.255   -4.803  3.955  0.064 
 C1 #9      N2 #7       4.281   -0.065    0.042   -0.107    5.994  4.115  0.069 
 C2 #10     O3 #3       4.140   -0.060    0.036   -0.095   -5.482  3.955  0.064 
 C2 #10     O5 #5       4.009   -0.064    0.054   -0.118   -6.887  3.955  0.064 
 C2 #10     N2 #7       3.760   -0.035    0.214   -0.249    7.886  4.115  0.069 
 C2 #10     N3 #8       3.640   -0.020    0.243   -0.263    4.758  4.035  0.067 
 C3 #11     O1 #1       3.417    0.056    0.389   -0.333    5.603  3.955  0.064 
 C3 #11     O2 #2       2.836    1.740    2.844   -1.104    6.731  3.955  0.064 
 C3 #11     O3 #3       2.739    2.557    3.937   -1.380    6.966  3.955  0.064 
 C3 #11     O4 #4       3.581   -0.023    0.222   -0.246    5.349  3.955  0.064 
 C4 #12     O2 #2       4.182   -0.058    0.031   -0.089   -5.426  3.955  0.064 
 C4 #12     N1 #6       3.725   -0.025    0.240   -0.265    7.958  4.115  0.069 
 C4 #12     C1 #9       2.812    3.728    5.509   -1.781    0.998  4.193  0.068 
 C5 #13     O3 #3       3.582   -0.023    0.222   -0.246    5.349  3.955  0.064 
 C5 #13     O4 #4       2.744    2.500    3.861   -1.361    6.952  3.955  0.064 
 C5 #13     O5 #5       4.122   -0.060    0.038   -0.098    7.558  3.955  0.064 
 C5 #13     N1 #6       4.240   -0.067    0.047   -0.114  -10.531  4.115  0.069 
 C5 #13     N3 #8       4.423   -0.053    0.020   -0.074   -5.901  4.035  0.067 
 C5 #13     C2 #10      2.787    4.074    5.960   -1.887   -1.752  4.193  0.068 
 C6 #14     O1 #1       4.255   -0.055    0.025   -0.080    6.016  3.955  0.064 
 C6 #14     O4 #4       4.143   -0.060    0.035   -0.095    6.177  3.955  0.064 
 C6 #14     O5 #5       2.874    1.486    2.499   -1.013   10.781  3.955  0.064 
 C6 #14     N1 #6       3.755   -0.034    0.218   -0.252   -8.905  4.115  0.069 
 C6 #14     N2 #7       3.767   -0.037    0.209   -0.246   -8.876  4.115  0.069 
 C6 #14     N3 #8       3.055    0.921    1.736   -0.814   -6.376  4.035  0.067 
 C6 #14     C3 #11      2.811    3.745    5.531   -1.786    1.959  4.193  0.068 
 C7 #15     O1 #1       2.886    0.974    1.817   -0.843    8.363  3.823  0.068 
 C7 #15     O2 #2       3.904   -0.067    0.052   -0.119    6.211  3.823  0.068 
 C7 #15     N1 #6       2.920    1.558    2.638   -1.080  -10.814  4.006  0.070 
 C7 #15     C3 #11      3.804   -0.047    0.169   -0.217    1.378  4.095  0.067 
 C7 #15     C4 #12      4.285   -0.062    0.037   -0.099   -1.449  4.095  0.067 
 C7 #15     C5 #13      3.779   -0.043    0.184   -0.226    1.387  4.095  0.067 
 C8 #16     C1 #9       3.868   -0.058    0.129   -0.187    0.543  4.075  0.067 
 C8 #16     C6 #14      4.522   -0.050    0.017   -0.067   -1.079  4.075  0.067 
 C9 #17     O5 #5       3.437   -0.026    0.238   -0.263    0.000  3.795  0.069 
 C9 #17     C1 #9       4.371   -0.057    0.027   -0.084    0.000  4.075  0.067 
 C9 #17     C7 #15      2.988    0.976    1.817   -0.841    0.000  3.961  0.068 
 C10 #18    O5 #5       2.650    2.505    3.908   -1.403    0.000  3.795  0.069 
 C10 #18    C7 #15      3.739   -0.057    0.140   -0.198    0.000  3.961  0.068 
 C11 #19    O1 #1       3.910   -0.067    0.047   -0.113    0.000  3.795  0.069 
 C11 #19    O5 #5       3.404   -0.013    0.267   -0.280    0.000  3.795  0.069 
 C11 #19    C1 #9       4.367   -0.057    0.027   -0.084    0.000  4.075  0.067 
 C11 #19    C7 #15      3.003    0.916    1.731   -0.815    0.000  3.961  0.068 
 H1 #20     O1 #1       3.655   -0.028    0.012   -0.040   -6.991  3.368  0.034 
 H1 #20     O2 #2       2.663    0.249    0.566   -0.316   -9.548  3.368  0.034 
 H1 #20     O3 #3       2.451    0.782    1.319   -0.538  -10.355  3.368  0.034 
 H1 #20     N1 #6       2.646    0.697    1.154   -0.457   12.568  3.667  0.028 
 H1 #20     N2 #7       2.711    0.519    0.911   -0.392   12.272  3.667  0.028 
 H1 #20     C1 #9       3.434   -0.009    0.085   -0.094    0.924  3.793  0.025 
 H1 #20     C5 #13      3.425   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H1 #20     C6 #14      3.900   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H2 #21     O4 #4       2.463    0.737    1.258   -0.521  -10.306  3.368  0.034 
 H2 #21     N2 #7       2.718    0.504    0.889   -0.386   12.243  3.667  0.028 
 H2 #21     C1 #9       3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H2 #21     C2 #10      3.876   -0.024    0.019   -0.043    1.687  3.793  0.025 
 H2 #21     C3 #11      3.427   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H3 #22     O5 #5       2.486    0.657    1.148   -0.491  -12.431  3.368  0.034 
 H3 #22     N3 #8       2.868    0.134    0.367   -0.233    9.047  3.526  0.030 
 H3 #22     C2 #10      3.410   -0.006    0.093   -0.098    1.436  3.793  0.025 
 H3 #22     C3 #11      3.900   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H3 #22     C4 #12      3.403   -0.005    0.095   -0.100    1.439  3.793  0.025 
 H3 #22     C7 #15      2.716    0.446    0.806   -0.361   -1.920  3.633  0.027 
 H3 #22     H2 #21      2.447    0.073    0.225   -0.152    2.244  2.970  0.022 
 H4 #23     O1 #1       2.747    0.143    0.402   -0.259   -3.704  3.368  0.034 
 H4 #23     O2 #2       3.538   -0.032    0.018   -0.050   -2.887  3.368  0.034 
 H4 #23     O5 #5       3.223   -0.032    0.060   -0.092   -2.890  3.368  0.034 
 H4 #23     N1 #6       2.785    0.365    0.695   -0.330    6.374  3.667  0.028 
 H4 #23     C2 #10      2.835    0.401    0.724   -0.324    0.689  3.793  0.025 
 H4 #23     C6 #14      3.372    0.000    0.106   -0.106   -0.655  3.793  0.025 
 H4 #23     C8 #16      2.642    0.574    0.988   -0.415    0.550  3.599  0.028 
 H4 #23     C9 #17      2.815    0.241    0.517   -0.276    0.000  3.599  0.028 
 H4 #23     C11 #19     2.822    0.232    0.504   -0.272    0.000  3.599  0.028 
 H5 #24     N3 #8       2.771    0.243    0.533   -0.291    0.000  3.526  0.030 
 H5 #24     C7 #15      2.790    0.309    0.613   -0.304    0.000  3.633  0.027 
 H5 #24     C10 #18     3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H5 #24     C11 #19     2.784    0.285    0.582   -0.297    0.000  3.599  0.028 
 H5 #24     H4 #23      2.258    0.280    0.535   -0.255    0.000  2.970  0.022 
 H6 #25     N3 #8       3.429   -0.030    0.044   -0.073    0.000  3.526  0.030 
 H6 #25     C10 #18     2.728    0.380    0.717   -0.338    0.000  3.599  0.028 
 H6 #25     C11 #19     2.851    0.196    0.451   -0.254    0.000  3.599  0.028 
 H7 #26     O5 #5       3.382   -0.034    0.033   -0.067    0.000  3.368  0.034 
 H7 #26     N3 #8       2.679    0.399    0.760   -0.361    0.000  3.526  0.030 
 H7 #26     C7 #15      3.235   -0.001    0.116   -0.117    0.000  3.633  0.027 
 H7 #26     C10 #18     2.787    0.280    0.575   -0.295    0.000  3.599  0.028 
 H7 #26     C11 #19     3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H8 #27     N3 #8       3.448   -0.030    0.041   -0.071    0.000  3.526  0.030 
 H8 #27     C9 #17      2.769    0.307    0.614   -0.307    0.000  3.599  0.028 
 H8 #27     C11 #19     2.778    0.294    0.595   -0.301    0.000  3.599  0.028 
 H8 #27     H6 #25      2.538    0.029    0.149   -0.120    0.000  2.970  0.022 
 H9 #28     O5 #5       2.595    0.370    0.744   -0.374    0.000  3.368  0.034 
 H9 #28     N3 #8       2.756    0.264    0.565   -0.301    0.000  3.526  0.030 
 H9 #28     C9 #17      3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H9 #28     C11 #19     2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H10 #29    O5 #5       2.613    0.334    0.691   -0.357    0.000  3.368  0.034 
 H10 #29    N3 #8       2.750    0.274    0.580   -0.306    0.000  3.526  0.030 
 H10 #29    C9 #17      2.752    0.336    0.655   -0.319    0.000  3.599  0.028 
 H10 #29    C11 #19     3.476   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H10 #29    H6 #25      3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #29    H7 #26      2.584    0.014    0.120   -0.107    0.000  2.970  0.022 
 H11 #30    O1 #1       3.643   -0.029    0.012   -0.041    0.000  3.368  0.034 
 H11 #30    O5 #5       3.326   -0.034    0.040   -0.075    0.000  3.368  0.034 
 H11 #30    N3 #8       2.677    0.402    0.765   -0.363    0.000  3.526  0.030 
 H11 #30    C7 #15      3.259   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H11 #30    C9 #17      3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H11 #30    C10 #18     2.789    0.277    0.571   -0.293    0.000  3.599  0.028 
 H11 #30    H9 #28      2.581    0.014    0.122   -0.108    0.000  2.970  0.022 
 H12 #31    N3 #8       3.427   -0.030    0.044   -0.073    0.000  3.526  0.030 
 H12 #31    C9 #17      2.850    0.198    0.453   -0.255    0.000  3.599  0.028 
 H12 #31    C10 #18     2.731    0.373    0.709   -0.335    0.000  3.599  0.028 
 H12 #31    H6 #25      2.722   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H12 #31    H8 #27      2.549    0.024    0.141   -0.117    0.000  2.970  0.022 
 H12 #31    H9 #28      3.044   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13 #32    O1 #1       3.286   -0.034    0.047   -0.081    0.000  3.368  0.034 
 H13 #32    N3 #8       2.767    0.248    0.542   -0.293    0.000  3.526  0.030 
 H13 #32    C7 #15      2.803    0.290    0.585   -0.295    0.000  3.633  0.027 
 H13 #32    C9 #17      2.785    0.284    0.580   -0.296    0.000  3.599  0.028 
 H13 #32    C10 #18     3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H13 #32    H4 #23      2.264    0.270    0.521   -0.251    0.000  2.970  0.022 
 H13 #32    H5 #24      2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KEWJIF

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        65    C1 #3        64    C2 #4        64
 N2 #5        65    N3 #6        40    N4 #7         9    N5 #8        53
 N6 #9        47    H1 #10       28    H2 #11       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5A    C1 #3       C5B    C2 #4       C5B 
 N2 #5       N5A    N3 #6       NC=N   N4 #7       N=N    N5 #8       =N= 
 N6 #9       NAZT   H1 #10      HNCN   H2 #11      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.441    N1 #2     -0.510    C1 #3      0.372    C2 #4      0.414
 N2 #5     -0.510    N3 #6     -0.883    N4 #7     -0.443    N5 #8      0.688
 N6 #9     -0.370    H1 #10     0.400    H2 #11     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    N5 #8      0.000
 N6 #9      0.000    H1 #10     0.000    H2 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -24.71146
 
 Bond Stretching          0.39838
 Angle Bending            2.01532
 Out-of-Plane Bending    -0.43835
 Stretch-Bend             0.02417
 Bond Torsion
     Rotatable Bonds      1.76181
     Ring Bonds           0.01556
     Total Torsion        1.77736
 Nonbonded
     vdW Repulsion       10.48063
     vdW Attraction      -6.24141
     Net vdW              4.23922
 Electrostatic          -32.72756
 
     RMS gradient =  1.92E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #2         44   65     0      1.674    1.684   -0.010     0.025     3.374
 S1 #1      N2 #5         44   65     0      1.676    1.684   -0.008     0.017     3.374
 N1 #2      C1 #3         65   64     0      1.333    1.335   -0.002     0.003     8.258
 C1 #3      C2 #4         64   64     0      1.450    1.418    0.032     0.305     4.313
 C1 #3      N3 #6         64   40     0      1.354    1.351    0.003     0.004     6.644
 C2 #4      N2 #5         64   65     0      1.334    1.335   -0.001     0.001     8.258
 C2 #4      N4 #7         64    9     1      1.405    1.396    0.009     0.033     5.458
 N3 #6      H1 #10        40   28     0      1.014    1.018   -0.004     0.006     6.576
 N3 #6      H2 #11        40   28     0      1.015    1.018   -0.003     0.004     6.576
 N4 #7      N5 #8          9   53     0      1.243    1.242    0.001     0.001     7.291
 N5 #8      N6 #9         53   47     0      1.141    1.140    0.001     0.001    12.192

      TOTAL BOND STRAIN ENERGY =     0.3984


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0     100.629    101.147     -0.518      0.009      1.530
 S1   N1 #2      C1    44   65   64    0     105.282    103.829      1.453      0.066      1.430
 N1   C1 #3      C2    65   64   64    0     113.996    113.570      0.426      0.004      0.916
 N1   C1 #3      N3    65   64   40    0     122.587    129.125     -6.538      0.939      0.958
 C2   C1 #3      N3    64   64   40    0     123.415    123.853     -0.438      0.004      0.928
 C1   C2 #4      N2    64   64   65    0     116.033    113.570      2.463      0.120      0.916
 C1   C2 #4      N4    64   64    9    1     121.541    120.924      0.617      0.008      0.959
 N2   C2 #4      N4    65   64    9    1     122.399    119.529      2.870      0.194      1.098
 S1   N2 #5      C2    44   65   64    0     104.052    103.829      0.223      0.002      1.430
 C1   N3 #6      H1    64   40   28    0     117.057    117.057      0.000      0.000      0.659
 C1   N3 #6      H2    64   40   28    0     119.058    117.057      2.001      0.057      0.659
 H1   N3 #6      H2    28   40   28    0     113.971    109.160      4.811      0.275      0.560
 C2   N4 #7      N5    64    9   53    1     114.263    111.149      3.114      0.274      1.318
 N4   N5 #8      N6     9   53   47    0     177.855    180.000     -2.145      0.065      0.649

     TOTAL ANGLE STRAIN ENERGY =     2.0153


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0     100.629     -0.518     -0.010      0.004      0.300
 N2   S1 #1      N1    65   44   65    0     100.629     -0.518     -0.008      0.003      0.300
 S1   N1 #2      C1    44   65   64    0     105.282      1.453     -0.010     -0.030      0.816
 C1   N1 #2      S1    64   65   44    0     105.282      1.453     -0.002     -0.004      0.543
 N1   C1 #3      C2    65   64   64    0     113.996      0.426     -0.002     -0.001      0.403
 C2   C1 #3      N1    64   64   65    0     113.996      0.426      0.032      0.003      0.079
 N1   C1 #3      N3    65   64   40    0     122.587     -6.538     -0.002      0.010      0.300
 N3   C1 #3      N1    40   64   65    0     122.587     -6.538      0.003     -0.015      0.300
 C2   C1 #3      N3    64   64   40    0     123.415     -0.438      0.032     -0.011      0.300
 N3   C1 #3      C2    40   64   64    0     123.415     -0.438      0.003     -0.001      0.300
 C1   C2 #4      N2    64   64   65    0     116.033      2.463      0.032      0.016      0.079
 N2   C2 #4      C1    65   64   64    0     116.033      2.463     -0.001     -0.003      0.403
 C1   C2 #4      N4    64   64    9    1     121.541      0.617      0.032      0.015      0.300
 N4   C2 #4      C1     9   64   64    1     121.541      0.617      0.009      0.004      0.300
 N2   C2 #4      N4    65   64    9    1     122.399      2.870     -0.001     -0.003      0.300
 N4   C2 #4      N2     9   64   65    1     122.399      2.870      0.009      0.020      0.300
 S1   N2 #5      C2    44   65   64    0     104.052      0.223     -0.008     -0.004      0.816
 C2   N2 #5      S1    64   65   44    0     104.052      0.223     -0.001      0.000      0.543
 C1   N3 #6      H1    64   40   28    0     117.057      0.000      0.003      0.000      0.300
 H1   N3 #6      C1    28   40   64    0     117.057      0.000     -0.004      0.000      0.100
 C1   N3 #6      H2    64   40   28    0     119.058      2.001      0.003      0.005      0.300
 H2   N3 #6      C1    28   40   64    0     119.058      2.001     -0.003     -0.001      0.100
 H1   N3 #6      H2    28   40   28    0     113.971      4.811     -0.004     -0.004      0.094
 H2   N3 #6      H1    28   40   28    0     113.971      4.811     -0.003     -0.003      0.094
 C2   N4 #7      N5    64    9   53    2     114.263      3.114      0.009      0.022      0.300
 N5   N4 #7      C2    53    9   64    2     114.263      3.114      0.001      0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0242


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   N3 #6         65 64 64 40         0.334       0.000      0.040
 N1   C1   N3   C2 #4         65 64 40 64        -0.362       0.000      0.040
 C2   C1   N3   N1 #2         64 64 40 65         0.366       0.000      0.040
 C1   C2   N2   N4 #7         64 64 65  9         1.574       0.002      0.040
 C1   C2   N4   N2 #5         64 64  9 65        -1.659       0.002      0.040
 N2   C2   N4   C1 #3         65 64  9 64         1.675       0.002      0.040
 C1   N3   H1   H2 #11        64 40 28 28       -31.184      -0.149     -0.007
 C1   N3   H2   H1 #10        64 40 28 28        31.838      -0.156     -0.007
 H1   N3   H2   C1 #3         28 40 28 64       -30.307      -0.141     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4383


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      C1 #3      C2       44  65  64  64     0      -0.311     0.000   0.000   7.000   0.000
 S1   N1 #2      C1 #3      N3       44  65  64  40     0    -179.915     0.000   0.000   7.000   0.000
 S1   N2 #5      C2 #4      C1       44  65  64  64     0       0.736     0.001   0.000   7.000   0.000
 S1   N2 #5      C2 #4      N4       44  65  64   9     0     178.872     0.003   0.000   7.000   0.000
 N1   S1 #1      N2 #5      C2       65  44  65  64     0      -0.814     0.001   0.000   7.000   0.000
 N1   C1 #3      C2 #4      N2       65  64  64  65     0      -0.305     0.000   0.000   7.000   0.000
 N1   C1 #3      C2 #4      N4       65  64  64   9     0    -178.458     0.005   0.000   7.000   0.000
 N1   C1 #3      N3 #6      H1       65  64  40  28     0      16.626     0.295   0.000   3.600   0.000
 N1   C1 #3      N3 #6      H2       65  64  40  28     0     160.303     0.409   0.000   3.600   0.000
 C1   N1 #2      S1 #1      N2       64  65  44  65     0       0.665     0.001   0.000   7.000   0.000
 C1   C2 #4      N4 #7      N5       64  64   9  53     1    -162.665     0.160   0.000   1.800   0.000
 C2   C1 #3      N3 #6      H1       64  64  40  28     0    -162.940     0.310   0.000   3.600   0.000
 C2   C1 #3      N3 #6      H2       64  64  40  28     0     -19.263     0.392   0.000   3.600   0.000
 N2   C2 #4      C1 #3      N3       65  64  64  40     0     179.295     0.001   0.000   7.000   0.000
 N2   C2 #4      N4 #7      N5       65  64   9  53     1      19.301     0.197   0.000   1.800   0.000
 N3   C1 #3      C2 #4      N4       40  64  64   9     0       1.142     0.003   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.7774


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -26.727     4.239    10.481    -6.241   -32.728     1.762

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #6      S1 #1       3.723   -0.017    0.521   -0.538  -25.728  4.162  0.130 
 N3 #6      N2 #5       3.627   -0.054    0.174   -0.228   30.469  3.890  0.072 
 N4 #7      S1 #1       3.758   -0.057    0.406   -0.464  -12.785  4.127  0.126 
 N4 #7      N1 #2       3.643   -0.063    0.140   -0.203   15.218  3.841  0.072 
 N4 #7      N3 #6       2.932    0.882    1.710   -0.828   32.663  3.841  0.072 
 N5 #8      S1 #1       4.267   -0.127    0.095   -0.221   23.358  4.162  0.130 
 N5 #8      C1 #3       3.555    0.026    0.345   -0.320   17.667  4.055  0.068 
 N5 #8      N2 #5       2.658    3.293    4.977   -1.684  -32.236  3.890  0.072 
 N5 #8      N3 #6       4.133   -0.064    0.033   -0.097  -48.222  3.890  0.072 
 N6 #9      S1 #1       4.997   -0.066    0.012   -0.078  -10.745  4.162  0.130 
 N6 #9      C1 #3       4.624   -0.045    0.012   -0.057   -9.774  4.055  0.068 
 N6 #9      C2 #4       3.243    0.405    0.984   -0.579  -11.579  4.055  0.068 
 N6 #9      N2 #5       3.344    0.077    0.463   -0.386   18.444  3.890  0.072 
 H1 #10     N1 #2       2.559   -0.017    0.021   -0.039  -19.451  2.602  0.017 
 H1 #10     C2 #4       3.348   -0.031    0.039   -0.070   12.133  3.403  0.031 
 H2 #11     C2 #4       2.688    0.231    0.520   -0.289   15.056  3.403  0.031 
 H2 #11     N4 #7       2.644   -0.017    0.012   -0.029  -21.841  2.561  0.018 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KHDFRM11
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O3 #1         6    O4 #2         7    C2 #3         3    H2 #4         5
 H3 #5        24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O3 #1       OC=O   O4 #2       O=CO   C2 #3       COO    H2 #4       HC  
 H3 #5       HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O3 #1     -0.650    O4 #2     -0.570    C2 #3      0.660    H2 #4      0.060
 H3 #5      0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O3 #1      0.000    O4 #2      0.000    C2 #3      0.000    H2 #4      0.000
 H3 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -20.67992
 
 Bond Stretching          0.06643
 Angle Bending            0.16282
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.05461
 Bond Torsion
     Rotatable Bonds     -1.81700
     Ring Bonds           0.00000
     Total Torsion       -1.81700
 Nonbonded
     vdW Repulsion        0.55340
     vdW Attraction      -0.26658
     Net vdW              0.28682
 Electrostatic          -19.32438
 
     RMS gradient =  3.59E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O3 #1      C2 #3          6    3     0      1.346    1.355   -0.009     0.032     5.801
 O3 #1      H3 #5          6   24     0      0.976    0.981   -0.005     0.013     7.403
 O4 #2      C2 #3          7    3     0      1.217    1.222   -0.005     0.022    12.950
 C2 #3      H2 #4          3    5     0      1.101    1.101    0.000     0.000     4.650

      TOTAL BOND STRAIN ENERGY =     0.0664


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O3 #1      H3     3    6   24    0     111.958    111.948      0.010      0.000      0.583
 O3   C2 #3      O4     6    3    7    0     124.322    124.425     -0.103      0.000      1.155
 O3   C2 #3      H2     6    3    5    0     111.115    108.253      2.862      0.144      0.819
 O4   C2 #3      H2     7    3    5    0     124.563    123.439      1.124      0.018      0.670

     TOTAL ANGLE STRAIN ENERGY =     0.1628


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O3 #1      H3     3    6   24    0     111.958      0.010     -0.009      0.000      0.215
 H3   O3 #1      C2    24    6    3    0     111.958      0.010     -0.005      0.000      0.064
 O3   C2 #3      O4     6    3    7    0     124.322     -0.103     -0.009      0.001      0.494
 O4   C2 #3      O3     7    3    6    0     124.322     -0.103     -0.005      0.001      0.578
 O3   C2 #3      H2     6    3    5    0     111.115      2.862     -0.009     -0.046      0.734
 H2   C2 #3      O3     5    3    6    0     111.115      2.862      0.000      0.000      0.174
 O4   C2 #3      H2     7    3    5    0     124.563      1.124     -0.005     -0.011      0.805
 H2   C2 #3      O4     5    3    7    0     124.563      1.124      0.000      0.000      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0546


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   C2   O4   H2 #4          6  3  7  5         0.000       0.000      0.119
 O3   C2   H2   O4 #2          6  3  5  7         0.000       0.000      0.119
 O4   C2   H2   O3 #1          7  3  5  6         0.000       0.000      0.119

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O4   C2 #3      O3 #1      H3        7   3   6  24     0    -180.000     0.000   1.662   6.152  -0.058
 H2   C2 #3      O3 #1      H3        5   3   6  24     0       0.000    -1.817  -2.285   4.737   0.468

   TOTAL TORSION STRAIN ENERGY =    -1.8170


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.855     0.287     0.553    -0.267   -19.324    -1.817

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H3 #5      H2 #4       2.112    0.294    0.552   -0.258    3.457  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIBDII

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           8
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C1 #2         3    N2 #3         9    C2 #4         3
 S1 #5        15    C3 #6         1    N3 #7        40    N4 #8        40
 C4 #9         1    C5 #10        1    C6 #11        1    C7 #12        1
 N5 #13       45    O1 #14       32    O2 #15       32    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19       28    H5 #20       28
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C1 #2       C=N    N2 #3       N=C    C2 #4       C=N 
 S1 #5       S      C3 #6       CR     N3 #7       NC=N   N4 #8       NC=N
 C4 #9       CR     C5 #10      CR     C6 #11      CR     C7 #12      CR  
 N5 #13      NO2    O1 #14      O2N    O2 #15      O2N    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HNCN   H5 #20      HNCN
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.496    C1 #2      0.711    N2 #3     -0.661    C2 #4      0.641
 S1 #5     -0.371    C3 #6      0.230    N3 #7     -0.850    N4 #8     -0.788
 C4 #9      0.369    C5 #10     0.000    C6 #11     0.000    C7 #12     0.369
 N5 #13     1.086    O1 #14    -0.520    O2 #15    -0.520    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.400    H5 #20     0.400
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 S1 #5      0.000    C3 #6      0.000    N3 #7      0.000    N4 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 N5 #13     0.000    O1 #14     0.000    O2 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -145.90465
 
 Bond Stretching          0.77530
 Angle Bending           15.60547
 Out-of-Plane Bending    -0.95928
 Stretch-Bend            -0.27855
 Bond Torsion
     Rotatable Bonds     13.17139
     Ring Bonds          -1.57666
     Total Torsion       11.59474
 Nonbonded
     vdW Repulsion       46.37271
     vdW Attraction     -27.27306
     Net vdW             19.09965
 Electrostatic         -191.74198
 
     RMS gradient =  2.00E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2          9    3     0      1.289    1.290   -0.001     0.000    10.077
 N1 #1      N5 #13         9   45     0      1.335    1.329    0.006     0.013     4.857
 C1 #2      N2 #3          3    9     1      1.363    1.364   -0.001     0.000     6.273
 C1 #2      N3 #7          3   40     0      1.368    1.370   -0.002     0.002     6.110
 N2 #3      C2 #4          9    3     0      1.303    1.290    0.013     0.115    10.077
 C2 #4      S1 #5          3   15     0      1.769    1.748    0.021     0.108     3.536
 C2 #4      N4 #8          3   40     0      1.381    1.370    0.011     0.052     6.110
 S1 #5      C3 #6         15    1     0      1.805    1.805    0.000     0.000     2.893
 C3 #6      H1 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #6      H2 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #6      H3 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 N3 #7      H4 #19        40   28     0      1.019    1.018    0.001     0.000     6.576
 N3 #7      H5 #20        40   28     0      1.014    1.018   -0.004     0.008     6.576
 N4 #8      C4 #9         40    1     0      1.459    1.446    0.013     0.062     4.922
 N4 #8      C7 #12        40    1     0      1.463    1.446    0.017     0.105     4.922
 C4 #9      C5 #10         1    1     0      1.525    1.508    0.017     0.084     4.258
 C4 #9      H6 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #9      H7 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #10     C6 #11         1    1     0      1.516    1.508    0.008     0.021     4.258
 C5 #10     H8 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #10     H9 #24         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #11     C7 #12         1    1     0      1.525    1.508    0.017     0.086     4.258
 C6 #11     H10 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #11     H11 #26        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #12     H12 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H13 #28        1    5     0      1.096    1.093    0.003     0.002     4.766
 N5 #13     O1 #14        45   32     0      1.238    1.233    0.005     0.016     9.420
 N5 #13     O2 #15        45   32     0      1.244    1.233    0.011     0.084     9.420

      TOTAL BOND STRAIN ENERGY =     0.7753


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N5     3    9   45    0     116.396    109.796      6.600      1.247      1.369
 N1   C1 #2      N2     9    3    9    1     115.734    120.094     -4.360      0.481      1.119
 N1   C1 #2      N3     9    3   40    0     129.546    128.078      1.468      0.039      0.844
 N2   C1 #2      N3     9    3   40    1     114.603    124.152     -9.549      2.171      1.018
 C1   N2 #3      C2     3    9    3    1     120.761    111.488      9.273      2.123      1.204
 N2   C2 #4      S1     9    3   15    0     122.854    119.679      3.175      0.224      1.036
 N2   C2 #4      N4     9    3   40    0     120.444    128.078     -7.634      1.136      0.844
 S1   C2 #4      N4    15    3   40    0     116.696    117.388     -0.692      0.011      1.066
 C2   S1 #5      C3     3   15    1    0      98.176     97.326      0.850      0.021      1.325
 S1   C3 #6      H1    15    1    5    0     109.261    109.609     -0.348      0.002      0.576
 S1   C3 #6      H2    15    1    5    0     110.856    109.609      1.247      0.019      0.576
 S1   C3 #6      H3    15    1    5    0     110.597    109.609      0.988      0.012      0.576
 H1   C3 #6      H2     5    1    5    0     108.470    108.836     -0.366      0.002      0.516
 H1   C3 #6      H3     5    1    5    0     108.500    108.836     -0.336      0.001      0.516
 H2   C3 #6      H3     5    1    5    0     109.097    108.836      0.261      0.001      0.516
 C1   N3 #7      H4     3   40   28    0     113.700    114.808     -1.108      0.019      0.700
 C1   N3 #7      H5     3   40   28    0     111.198    114.808     -3.610      0.205      0.700
 H4   N3 #7      H5    28   40   28    0     111.655    109.160      2.495      0.075      0.560
 C2   N4 #8      C4     3   40    1    0     126.482    118.319      8.163      1.387      1.007
 C2   N4 #8      C7     3   40    1    0     121.543    118.319      3.224      0.224      1.007
 C4   N4 #8      C7     1   40    1    0     110.548    113.703     -3.155      0.237      1.064
 N4   C4 #9      C5    40    1    1    0     104.128    108.678     -4.550      0.529      1.130
 N4   C4 #9      H6    40    1    5    0     112.671    109.870      2.801      0.121      0.719
 N4   C4 #9      H7    40    1    5    0     110.132    109.870      0.262      0.001      0.719
 C5   C4 #9      H6     1    1    5    0     110.147    110.549     -0.402      0.002      0.636
 C5   C4 #9      H7     1    1    5    0     110.296    110.549     -0.253      0.001      0.636
 H6   C4 #9      H7     5    1    5    0     109.372    108.836      0.536      0.003      0.516
 C4   C5 #10     C6     1    1    1    0     102.634    109.608     -6.974      0.952      0.851
 C4   C5 #10     H8     1    1    5    0     112.558    110.549      2.009      0.055      0.636
 C4   C5 #10     H9     1    1    5    0     110.191    110.549     -0.358      0.002      0.636
 C6   C5 #10     H8     1    1    5    0     112.997    110.549      2.448      0.082      0.636
 C6   C5 #10     H9     1    1    5    0     110.017    110.549     -0.532      0.004      0.636
 H8   C5 #10     H9     5    1    5    0     108.362    108.836     -0.474      0.003      0.516
 C5   C6 #11     C7     1    1    1    0     102.976    109.608     -6.632      0.859      0.851
 C5   C6 #11     H10    1    1    5    0     113.032    110.549      2.483      0.084      0.636
 C5   C6 #11     H11    1    1    5    0     109.948    110.549     -0.601      0.005      0.636
 C7   C6 #11     H10    1    1    5    0     112.538    110.549      1.989      0.054      0.636
 C7   C6 #11     H11    1    1    5    0     110.046    110.549     -0.503      0.004      0.636
 H10  C6 #11     H11    5    1    5    0     108.230    108.836     -0.606      0.004      0.516
 N4   C7 #12     C6    40    1    1    0     104.675    108.678     -4.003      0.408      1.130
 N4   C7 #12     H12   40    1    5    0     112.719    109.870      2.849      0.125      0.719
 N4   C7 #12     H13   40    1    5    0     109.420    109.870     -0.450      0.003      0.719
 C6   C7 #12     H12    1    1    5    0     110.241    110.549     -0.308      0.001      0.636
 C6   C7 #12     H13    1    1    5    0     110.805    110.549      0.256      0.001      0.636
 H12  C7 #12     H13    5    1    5    0     108.941    108.836      0.105      0.000      0.516
 N1   N5 #13     O1     9   45   32    0     117.987    123.850     -5.863      1.050      1.339
 N1   N5 #13     O2     9   45   32    0     119.637    123.850     -4.213      0.536      1.339
 O1   N5 #13     O2    32   45   32    0     122.359    128.036     -5.677      1.077      1.467

     TOTAL ANGLE STRAIN ENERGY =    15.6055


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      N5     3    9   45    0     116.396      6.600     -0.001     -0.003      0.300
 N5   N1 #1      C1    45    9    3    0     116.396      6.600      0.006      0.031      0.300
 N1   C1 #2      N2     9    3    9    1     115.734     -4.360     -0.001      0.002      0.300
 N2   C1 #2      N1     9    3    9    1     115.734     -4.360     -0.001      0.003      0.300
 N1   C1 #2      N3     9    3   40    0     129.546      1.468     -0.001     -0.001      0.680
 N3   C1 #2      N1    40    3    9    0     129.546      1.468     -0.002     -0.002      0.260
 N2   C1 #2      N3     9    3   40    1     114.603     -9.549     -0.001      0.006      0.300
 N3   C1 #2      N2    40    3    9    1     114.603     -9.549     -0.002      0.015      0.300
 C1   N2 #3      C2     3    9    3    1     120.761      9.273     -0.001     -0.005      0.300
 C2   N2 #3      C1     3    9    3    1     120.761      9.273      0.013      0.089      0.300
 N2   C2 #4      S1     9    3   15    0     122.854      3.175      0.013      0.031      0.300
 S1   C2 #4      N2    15    3    9    0     122.854      3.175      0.021      0.084      0.500
 N2   C2 #4      N4     9    3   40    0     120.444     -7.634      0.013     -0.167      0.680
 N4   C2 #4      N2    40    3    9    0     120.444     -7.634      0.011     -0.055      0.260
 S1   C2 #4      N4    15    3   40    0     116.696     -0.692      0.021     -0.018      0.500
 N4   C2 #4      S1    40    3   15    0     116.696     -0.692      0.011     -0.006      0.300
 C2   S1 #5      C3     3   15    1    0      98.176      0.850      0.021      0.013      0.300
 C3   S1 #5      C2     1   15    3    0      98.176      0.850      0.000      0.000      0.300
 S1   C3 #6      H1    15    1    5    0     109.261     -0.348      0.000      0.000      0.255
 H1   C3 #6      S1     5    1   15    0     109.261     -0.348      0.000      0.000      0.018
 S1   C3 #6      H2    15    1    5    0     110.856      1.247      0.000      0.000      0.255
 H2   C3 #6      S1     5    1   15    0     110.856      1.247      0.000      0.000      0.018
 S1   C3 #6      H3    15    1    5    0     110.597      0.988      0.000      0.000      0.255
 H3   C3 #6      S1     5    1   15    0     110.597      0.988      0.000      0.000      0.018
 H1   C3 #6      H2     5    1    5    0     108.470     -0.366      0.000      0.000      0.115
 H2   C3 #6      H1     5    1    5    0     108.470     -0.366      0.000      0.000      0.115
 H1   C3 #6      H3     5    1    5    0     108.500     -0.336      0.000      0.000      0.115
 H3   C3 #6      H1     5    1    5    0     108.500     -0.336      0.000      0.000      0.115
 H2   C3 #6      H3     5    1    5    0     109.097      0.261      0.000      0.000      0.115
 H3   C3 #6      H2     5    1    5    0     109.097      0.261      0.000      0.000      0.115
 C1   N3 #7      H4     3   40   28    0     113.700     -1.108     -0.002      0.001      0.228
 H4   N3 #7      C1    28   40    3    0     113.700     -1.108      0.001      0.000      0.104
 C1   N3 #7      H5     3   40   28    0     111.198     -3.610     -0.002      0.004      0.228
 H5   N3 #7      C1    28   40    3    0     111.198     -3.610     -0.004      0.004      0.104
 H4   N3 #7      H5    28   40   28    0     111.655      2.495      0.001      0.000      0.094
 H5   N3 #7      H4    28   40   28    0     111.655      2.495     -0.004     -0.002      0.094
 C2   N4 #8      C4     3   40    1    0     126.482      8.163      0.011      0.068      0.300
 C4   N4 #8      C2     1   40    3    0     126.482      8.163      0.013      0.083      0.300
 C2   N4 #8      C7     3   40    1    0     121.543      3.224      0.011      0.027      0.300
 C7   N4 #8      C2     1   40    3    0     121.543      3.224      0.017      0.042      0.300
 C4   N4 #8      C7     1   40    1    0     110.548     -3.155      0.013     -0.032      0.300
 C7   N4 #8      C4     1   40    1    0     110.548     -3.155      0.017     -0.042      0.300
 N4   C4 #9      C5    40    1    1    0     104.128     -4.550      0.013     -0.046      0.300
 C5   C4 #9      N4     1    1   40    0     104.128     -4.550      0.017     -0.058      0.300
 N4   C4 #9      H6    40    1    5    0     112.671      2.801      0.013      0.032      0.335
 H6   C4 #9      N4     5    1   40    0     112.671      2.801      0.001      0.000      0.023
 N4   C4 #9      H7    40    1    5    0     110.132      0.262      0.013      0.003      0.335
 H7   C4 #9      N4     5    1   40    0     110.132      0.262      0.003      0.000      0.023
 C5   C4 #9      H6     1    1    5    0     110.147     -0.402      0.017     -0.004      0.227
 H6   C4 #9      C5     5    1    1    0     110.147     -0.402      0.001      0.000      0.070
 C5   C4 #9      H7     1    1    5    0     110.296     -0.253      0.017     -0.002      0.227
 H7   C4 #9      C5     5    1    1    0     110.296     -0.253      0.003      0.000      0.070
 H6   C4 #9      H7     5    1    5    0     109.372      0.536      0.001      0.000      0.115
 H7   C4 #9      H6     5    1    5    0     109.372      0.536      0.003      0.000      0.115
 C4   C5 #10     C6     1    1    1    0     102.634     -6.974      0.017     -0.061      0.206
 C6   C5 #10     C4     1    1    1    0     102.634     -6.974      0.008     -0.030      0.206
 C4   C5 #10     H8     1    1    5    0     112.558      2.009      0.017      0.019      0.227
 H8   C5 #10     C4     5    1    1    0     112.558      2.009      0.000      0.000      0.070
 C4   C5 #10     H9     1    1    5    0     110.191     -0.358      0.017     -0.003      0.227
 H9   C5 #10     C4     5    1    1    0     110.191     -0.358      0.004      0.000      0.070
 C6   C5 #10     H8     1    1    5    0     112.997      2.448      0.008      0.012      0.227
 H8   C5 #10     C6     5    1    1    0     112.997      2.448      0.000      0.000      0.070
 C6   C5 #10     H9     1    1    5    0     110.017     -0.532      0.008     -0.003      0.227
 H9   C5 #10     C6     5    1    1    0     110.017     -0.532      0.004      0.000      0.070
 H8   C5 #10     H9     5    1    5    0     108.362     -0.474      0.000      0.000      0.115
 H9   C5 #10     H8     5    1    5    0     108.362     -0.474      0.004     -0.001      0.115
 C5   C6 #11     C7     1    1    1    0     102.976     -6.632      0.008     -0.029      0.206
 C7   C6 #11     C5     1    1    1    0     102.976     -6.632      0.017     -0.059      0.206
 C5   C6 #11     H10    1    1    5    0     113.032      2.483      0.008      0.012      0.227
 H10  C6 #11     C5     5    1    1    0     113.032      2.483      0.001      0.000      0.070
 C5   C6 #11     H11    1    1    5    0     109.948     -0.601      0.008     -0.003      0.227
 H11  C6 #11     C5     5    1    1    0     109.948     -0.601      0.004      0.000      0.070
 C7   C6 #11     H10    1    1    5    0     112.538      1.989      0.017      0.019      0.227
 H10  C6 #11     C7     5    1    1    0     112.538      1.989      0.001      0.000      0.070
 C7   C6 #11     H11    1    1    5    0     110.046     -0.503      0.017     -0.005      0.227
 H11  C6 #11     C7     5    1    1    0     110.046     -0.503      0.004      0.000      0.070
 H10  C6 #11     H11    5    1    5    0     108.230     -0.606      0.001      0.000      0.115
 H11  C6 #11     H10    5    1    5    0     108.230     -0.606      0.004     -0.001      0.115
 N4   C7 #12     C6    40    1    1    0     104.675     -4.003      0.017     -0.053      0.300
 C6   C7 #12     N4     1    1   40    0     104.675     -4.003      0.017     -0.051      0.300
 N4   C7 #12     H12   40    1    5    0     112.719      2.849      0.017      0.042      0.335
 H12  C7 #12     N4     5    1   40    0     112.719      2.849      0.002      0.000      0.023
 N4   C7 #12     H13   40    1    5    0     109.420     -0.450      0.017     -0.007      0.335
 H13  C7 #12     N4     5    1   40    0     109.420     -0.450      0.003      0.000      0.023
 C6   C7 #12     H12    1    1    5    0     110.241     -0.308      0.017     -0.003      0.227
 H12  C7 #12     C6     5    1    1    0     110.241     -0.308      0.002      0.000      0.070
 C6   C7 #12     H13    1    1    5    0     110.805      0.256      0.017      0.002      0.227
 H13  C7 #12     C6     5    1    1    0     110.805      0.256      0.003      0.000      0.070
 H12  C7 #12     H13    5    1    5    0     108.941      0.105      0.002      0.000      0.115
 H13  C7 #12     H12    5    1    5    0     108.941      0.105      0.003      0.000      0.115
 N1   N5 #13     O1     9   45   32    0     117.987     -5.863      0.006     -0.027      0.300
 O1   N5 #13     N1    32   45    9    0     117.987     -5.863      0.005     -0.021      0.300
 N1   N5 #13     O2     9   45   32    0     119.637     -4.213      0.006     -0.020      0.300
 O2   N5 #13     N1    32   45    9    0     119.637     -4.213      0.011     -0.036      0.300
 O1   N5 #13     O2    32   45   32    0     122.359     -5.677      0.005     -0.021      0.300
 O2   N5 #13     O1    32   45   32    0     122.359     -5.677      0.011     -0.048      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2785


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   N3 #7          9  3  9 40        -3.233       0.030      0.130
 N1   C1   N3   N2 #3          9  3 40  9         3.777       0.041      0.130
 N2   C1   N3   N1 #1          9  3 40  9        -3.203       0.029      0.130
 N2   C2   S1   N4 #8          9  3 15 40         0.793       0.002      0.130
 N2   C2   N4   S1 #5          9  3 40 15        -0.773       0.002      0.130
 S1   C2   N4   N2 #3         15  3 40  9         0.746       0.002      0.130
 C1   N3   H4   H5 #20         3 40 28 28        48.082      -0.355     -0.007
 C1   N3   H5   H4 #19         3 40 28 28       -46.953      -0.338     -0.007
 H4   N3   H5   C1 #2         28 40 28  3        47.146      -0.341     -0.007
 C2   N4   C4   C7 #12         3 40  1  1       -12.708      -0.018     -0.005
 C2   N4   C7   C4 #9          3 40  1  1        11.978      -0.016     -0.005
 C4   N4   C7   C2 #4          1 40  1  3       -10.888      -0.013     -0.005
 N1   N5   O1   O2 #15         9 45 32 32         1.269       0.005      0.150
 N1   N5   O2   O1 #14         9 45 32 32        -1.290       0.005      0.150
 O1   N5   O2   N1 #1         32 45 32  9         1.327       0.006      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9593


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2        9   3   9   3     1     -79.031     1.735   0.000   1.800   0.000
 N1   C1 #2      N3 #7      H4        9   3  40  28     0     -27.717     2.122   1.496   4.369  -0.417
 N1   C1 #2      N3 #7      H5        9   3  40  28     0    -154.767     0.708   1.496   4.369  -0.417
 C1   N1 #1      N5 #13     O1        3   9  45  32     0    -130.004     1.056   0.000   1.800   0.000
 C1   N1 #1      N5 #13     O2        3   9  45  32     0      51.457     1.101   0.000   1.800   0.000
 C1   N2 #3      C2 #4      S1        3   9   3  15     0      -3.756     0.069   0.000  16.000   0.000
 C1   N2 #3      C2 #4      N4        3   9   3  40     0     177.164     0.039   0.000  16.000   0.000
 N2   C1 #2      N1 #1      N5        9   3   9  45     0    -179.328     0.002   0.000  16.000   0.000
 N2   C1 #2      N3 #7      H4        9   3  40  28     2     148.128     1.004   0.000   3.600   0.000
 N2   C1 #2      N3 #7      H5        9   3  40  28     2      21.078     0.466   0.000   3.600   0.000
 N2   C2 #4      S1 #5      C3        9   3  15   1     0     -89.364     1.423   0.000   1.423   0.000
 N2   C2 #4      N4 #8      C4        9   3  40   1     0    -171.445     0.086   0.000   3.900   0.000
 N2   C2 #4      N4 #8      C7        9   3  40   1     0      -6.403     0.049   0.000   3.900   0.000
 C2   N2 #3      C1 #2      N3        3   9   3  40     1     104.525     1.687   0.000   1.800   0.000
 C2   S1 #5      C3 #6      H1        3  15   1   5     0    -178.930     0.000   0.000   0.000   0.400
 C2   S1 #5      C3 #6      H2        3  15   1   5     0      61.581     0.001   0.000   0.000   0.400
 C2   S1 #5      C3 #6      H3        3  15   1   5     0     -59.563     0.000   0.000   0.000   0.400
 C2   N4 #8      C4 #9      C5        3  40   1   1     0    -177.882     0.001   0.000   0.000   0.250
 C2   N4 #8      C4 #9      H6        3  40   1   5     0     -58.538     0.000   0.000   0.000   0.250
 C2   N4 #8      C4 #9      H7        3  40   1   5     0      63.874     0.003   0.000   0.000   0.250
 C2   N4 #8      C7 #12     C6        3  40   1   1     0    -158.674     0.070   0.000   0.000   0.250
 C2   N4 #8      C7 #12     H12       3  40   1   5     0     -38.848     0.069   0.000   0.000   0.250
 C2   N4 #8      C7 #12     H13       3  40   1   5     0      82.534     0.077   0.000   0.000   0.250
 S1   C2 #4      N4 #8      C4       15   3  40   1     0       9.420     0.104   0.000   3.900   0.000
 S1   C2 #4      N4 #8      C7       15   3  40   1     0     174.462     0.036   0.000   3.900   0.000
 C3   S1 #5      C2 #4      N4        1  15   3  40     0      89.749     1.423   0.000   1.423   0.000
 N3   C1 #2      N1 #1      N5       40   3   9  45     0      -3.522     0.060   0.000  16.000   0.000
 N4   C4 #9      C5 #10     C6       40   1   1   1     5     -33.561     0.550   0.200  -0.800   1.500
 N4   C4 #9      C5 #10     H8       40   1   1   5     0    -155.341     0.109   0.000   0.000   0.300
 N4   C4 #9      C5 #10     H9       40   1   1   5     0      83.581     0.101   0.000   0.000   0.300
 N4   C7 #12     C6 #11     C5       40   1   1   1     5     -29.341     0.771   0.200  -0.800   1.500
 N4   C7 #12     C6 #11     H10      40   1   1   5     0    -151.368     0.139   0.000   0.000   0.300
 N4   C7 #12     C6 #11     H11      40   1   1   5     0      87.837     0.133   0.000   0.000   0.300
 C4   N4 #8      C7 #12     C6        1  40   1   1     5       8.521     0.282   0.000   0.000   0.297
 C4   N4 #8      C7 #12     H12       1  40   1   5     0     128.347     0.238   0.000   0.000   0.250
 C4   N4 #8      C7 #12     H13       1  40   1   5     0    -110.271     0.234   0.000   0.000   0.250
 C4   C5 #10     C6 #11     C7        1   1   1   1     5      38.576     0.234   0.144  -0.547   1.126
 C4   C5 #10     C6 #11     H10       1   1   1   5     0     160.269     0.011   0.639  -0.630   0.264
 C4   C5 #10     C6 #11     H11       1   1   1   5     0     -78.672    -0.165   0.639  -0.630   0.264
 C5   C4 #9      N4 #8      C7        1   1  40   1     5      15.706     0.250   0.000   0.000   0.297
 C5   C6 #11     C7 #12     H12       1   1   1   5     0    -150.813     0.017   0.639  -0.630   0.264
 C5   C6 #11     C7 #12     H13       1   1   1   5     0      88.511    -0.180   0.639  -0.630   0.264
 C6   C5 #10     C4 #9      H6        1   1   1   5     0    -154.606     0.015   0.639  -0.630   0.264
 C6   C5 #10     C4 #9      H7        1   1   1   5     0      84.571    -0.180   0.639  -0.630   0.264
 C7   N4 #8      C4 #9      H6        1  40   1   5     0     135.050     0.213   0.000   0.000   0.250
 C7   N4 #8      C4 #9      H7        1  40   1   5     0    -102.538     0.201   0.000   0.000   0.250
 C7   C6 #11     C5 #10     H8        1   1   1   5     0     160.057     0.012   0.639  -0.630   0.264
 C7   C6 #11     C5 #10     H9        1   1   1   5     0     -78.690    -0.165   0.639  -0.630   0.264
 H6   C4 #9      C5 #10     H8        5   1   1   5     0      83.614    -1.106   0.284  -1.386   0.314
 H6   C4 #9      C5 #10     H9        5   1   1   5     0     -37.464    -0.161   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H8        5   1   1   5     0     -37.209    -0.153   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H9        5   1   1   5     0    -158.287    -0.089   0.284  -1.386   0.314
 H8   C5 #10     C6 #11     H10       5   1   1   5     0     -78.250    -1.091   0.284  -1.386   0.314
 H8   C5 #10     C6 #11     H11       5   1   1   5     0      42.809    -0.334   0.284  -1.386   0.314
 H9   C5 #10     C6 #11     H10       5   1   1   5     0      43.003    -0.341   0.284  -1.386   0.314
 H9   C5 #10     C6 #11     H11       5   1   1   5     0     164.063    -0.047   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H12       5   1   1   5     0      87.160    -1.100   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H13       5   1   1   5     0     -33.516    -0.034   0.284  -1.386   0.314
 H11  C6 #11     C7 #12     H12       5   1   1   5     0     -33.634    -0.038   0.284  -1.386   0.314
 H11  C6 #11     C7 #12     H13       5   1   1   5     0    -154.311    -0.125   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    11.5947


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -159.471    19.100    46.373   -27.273  -191.742    13.171

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.969    0.856    1.654   -0.798  -26.232  3.892  0.069 
 S1 #5      N1 #1       3.309    0.719    1.775   -1.056   18.190  4.127  0.126 
 S1 #5      C1 #2       2.978    3.957    6.338   -2.381  -21.699  4.198  0.129 
 C3 #6      N1 #1       4.399   -0.047    0.013   -0.059   -8.516  3.867  0.069 
 C3 #6      C1 #2       3.643   -0.040    0.194   -0.234   14.706  3.961  0.068 
 C3 #6      N2 #3       3.437    0.001    0.300   -0.299  -10.859  3.867  0.069 
 N3 #7      C2 #4       3.202    0.309    0.843   -0.534  -41.726  3.938  0.070 
 N3 #7      S1 #5       3.689    0.011    0.582   -0.571   28.007  4.162  0.130 
 N3 #7      C3 #6       3.708   -0.060    0.139   -0.199  -17.277  3.914  0.070 
 N4 #8      N1 #1       4.209   -0.057    0.022   -0.079   30.480  3.841  0.072 
 N4 #8      C1 #2       3.587   -0.032    0.224   -0.256  -38.378  3.938  0.070 
 N4 #8      C3 #6       3.420    0.034    0.370   -0.336  -13.011  3.914  0.070 
 N4 #8      N3 #7       4.411   -0.049    0.014   -0.063   49.875  3.890  0.072 
 C4 #9      N2 #3       3.702   -0.064    0.120   -0.184  -16.194  3.867  0.069 
 C4 #9      S1 #5       3.079    2.515    4.368   -1.853  -10.900  4.180  0.128 
 C4 #9      C3 #6       3.779   -0.063    0.114   -0.177    7.363  3.938  0.068 
 C5 #10     C2 #4       3.707   -0.053    0.156   -0.209    0.000  3.961  0.068 
 C5 #10     S1 #5       4.561   -0.103    0.041   -0.145    0.000  4.180  0.128 
 C6 #11     N2 #3       4.240   -0.055    0.021   -0.076    0.000  3.867  0.069 
 C6 #11     C2 #4       3.662   -0.045    0.181   -0.226    0.000  3.961  0.068 
 C6 #11     S1 #5       4.967   -0.069    0.013   -0.082    0.000  4.180  0.128 
 C7 #12     C1 #2       4.171   -0.062    0.035   -0.097   20.646  3.961  0.068 
 C7 #12     N2 #3       2.813    1.585    2.671   -1.086  -21.227  3.867  0.069 
 C7 #12     S1 #5       4.078   -0.126    0.175   -0.301   -8.262  4.180  0.128 
 N5 #13     N2 #3       3.464    0.010    0.326   -0.316  -50.874  3.917  0.071 
 N5 #13     C2 #4       4.192   -0.065    0.039   -0.104   54.500  4.006  0.070 
 N5 #13     S1 #5       4.202   -0.134    0.140   -0.275  -31.468  4.215  0.134 
 N5 #13     N3 #7       2.758    2.690    4.175   -1.486  -81.862  3.962  0.072 
 O1 #14     C1 #2       3.217    0.141    0.561   -0.419  -28.186  3.823  0.068 
 O1 #14     S1 #5       4.407   -0.100    0.043   -0.144   14.372  4.075  0.120 
 O1 #14     N3 #7       3.768   -0.072    0.072   -0.144   38.443  3.767  0.072 
 O2 #15     C1 #2       2.705    2.146    3.423   -1.276  -33.425  3.823  0.068 
 O2 #15     N2 #3       4.002   -0.062    0.027   -0.089   28.170  3.709  0.073 
 O2 #15     N3 #7       2.734    1.694    2.842   -1.147   52.727  3.767  0.072 
 H1 #16     C2 #4       3.686   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H2 #17     C1 #2       3.188    0.010    0.139   -0.129    0.000  3.633  0.027 
 H2 #17     N2 #3       3.214   -0.019    0.087   -0.107    0.000  3.489  0.031 
 H2 #17     C2 #4       2.896    0.174    0.413   -0.239    0.000  3.633  0.027 
 H2 #17     N3 #7       2.894    0.134    0.363   -0.229    0.000  3.563  0.030 
 H2 #17     N4 #8       3.804   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H3 #18     N2 #3       3.748   -0.027    0.012   -0.039    0.000  3.489  0.031 
 H3 #18     C2 #4       2.874    0.198    0.449   -0.251    0.000  3.633  0.027 
 H3 #18     N4 #8       3.148    0.005    0.138   -0.133    0.000  3.563  0.030 
 H3 #18     C4 #9       3.311   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H4 #19     N1 #1       2.640   -0.017    0.012   -0.029  -18.371  2.561  0.018 
 H4 #19     N5 #13      2.531    0.423    0.815   -0.392   55.893  3.321  0.034 
 H4 #19     O2 #15      2.077    0.050    0.173   -0.123  -32.473  2.494  0.019 
 H5 #20     N2 #3       2.354   -0.010    0.051   -0.061  -27.388  2.561  0.018 
 H5 #20     C2 #4       3.283   -0.033    0.035   -0.068   25.545  3.299  0.033 
 H6 #21     C2 #4       2.896    0.174    0.413   -0.239    0.000  3.633  0.027 
 H6 #21     S1 #5       2.945    0.698    1.273   -0.575    0.000  3.929  0.044 
 H6 #21     C3 #6       3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H6 #21     C6 #11      3.314   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H6 #21     C7 #12      3.255   -0.010    0.099   -0.108    0.000  3.599  0.028 
 H6 #21     H3 #18      2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H7 #22     C2 #4       2.890    0.180    0.423   -0.243    0.000  3.633  0.027 
 H7 #22     S1 #5       3.141    0.268    0.649   -0.381    0.000  3.929  0.044 
 H7 #22     C6 #11      2.822    0.232    0.504   -0.272    0.000  3.599  0.028 
 H7 #22     C7 #12      3.012    0.067    0.245   -0.179    0.000  3.599  0.028 
 H8 #23     N4 #8       3.303   -0.020    0.077   -0.097    0.000  3.563  0.030 
 H8 #23     C7 #12      3.356   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H8 #23     H6 #21      2.689   -0.008    0.075   -0.082    0.000  2.970  0.022 
 H8 #23     H7 #22      2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H9 #24     N4 #8       2.801    0.236    0.520   -0.283    0.000  3.563  0.030 
 H9 #24     C7 #12      2.768    0.310    0.617   -0.308    0.000  3.599  0.028 
 H9 #24     H6 #21      2.374    0.130    0.315   -0.185    0.000  2.970  0.022 
 H9 #24     H7 #22      3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #25    N4 #8       3.301   -0.020    0.078   -0.098    0.000  3.563  0.030 
 H10 #25    C4 #9       3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H10 #25    H8 #23      2.690   -0.008    0.074   -0.082    0.000  2.970  0.022 
 H10 #25    H9 #24      2.437    0.080    0.236   -0.156    0.000  2.970  0.022 
 H11 #26    N4 #8       2.849    0.178    0.432   -0.254    0.000  3.563  0.030 
 H11 #26    C4 #9       2.761    0.322    0.635   -0.313    0.000  3.599  0.028 
 H11 #26    H7 #22      2.776   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H11 #26    H8 #23      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H11 #26    H9 #24      3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H12 #27    C1 #2       3.888   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H12 #27    N2 #3       2.636    0.440    0.822   -0.383    0.000  3.489  0.031 
 H12 #27    C2 #4       2.713    0.453    0.816   -0.364    0.000  3.633  0.027 
 H12 #27    S1 #5       4.399   -0.032    0.010   -0.042    0.000  3.929  0.044 
 H12 #27    C4 #9       3.218   -0.003    0.113   -0.116    0.000  3.599  0.028 
 H12 #27    C5 #10      3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H12 #27    H10 #25     2.715   -0.011    0.066   -0.078    0.000  2.970  0.022 
 H12 #27    H11 #26     2.356    0.147    0.341   -0.194    0.000  2.970  0.022 
 H13 #28    N2 #3       3.063    0.011    0.156   -0.146    0.000  3.489  0.031 
 H13 #28    C2 #4       2.939    0.134    0.351   -0.217    0.000  3.633  0.027 
 H13 #28    C4 #9       3.064    0.042    0.201   -0.160    0.000  3.599  0.028 
 H13 #28    C5 #10      2.870    0.176    0.420   -0.244    0.000  3.599  0.028 
 H13 #28    H9 #24      2.838   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H13 #28    H10 #25     2.406    0.102    0.272   -0.169    0.000  2.970  0.022 
 H13 #28    H11 #26     3.043   -0.021    0.016   -0.037    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIBFAC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    N2 #2        69    N3 #3        38    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7         1    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    O1 #14       32    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   N2 #2       NPOX   N3 #3       NPYD   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CR     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     O1 #14      OXN    H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.648    N2 #2      1.426    N3 #3     -0.648    C1 #4      0.167
 C2 #5     -0.150    C3 #6      0.310    C4 #7      0.143    C5 #8      0.000
 C6 #9     -0.150    C7 #10    -0.150    C8 #11    -0.150    C9 #12    -0.150
 C10 #13   -0.150    O1 #14    -0.750    H1 #15     0.150    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150    H9 #23     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    O1 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -21.88719
 
 Bond Stretching          2.42536
 Angle Bending            1.38897
 Out-of-Plane Bending     0.00442
 Stretch-Bend            -0.06493
 Bond Torsion
     Rotatable Bonds      2.02241
     Ring Bonds           0.04687
     Total Torsion        2.06928
 Nonbonded
     vdW Repulsion       53.59327
     vdW Attraction     -24.03699
     Net vdW             29.55627
 Electrostatic          -57.26656
 
     RMS gradient =  3.27E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         38   69     0      1.328    1.321    0.007     0.020     5.036
 N1 #1      C3 #6         38   37     0      1.340    1.333    0.007     0.018     5.737
 N2 #2      N3 #3         69   38     0      1.334    1.321    0.013     0.056     5.036
 N2 #2      O1 #14        69   32     0      1.255    1.261   -0.006     0.014     6.098
 N3 #3      C1 #4         38   37     0      1.336    1.333    0.003     0.004     5.737
 C1 #4      C2 #5         37   37     0      1.377    1.374    0.003     0.003     5.573
 C1 #4      C4 #7         37    1     0      1.499    1.486    0.013     0.059     4.957
 C2 #5      C3 #6         37   37     0      1.382    1.374    0.008     0.023     5.573
 C2 #5      H1 #15        37    5     0      1.084    1.084    0.000     0.000     5.306
 C3 #6      C5 #8         37   37     1      1.479    1.436    0.043     0.628     5.178
 C4 #7      H2 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #7      H3 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #7      H4 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      C6 #9         37   37     0      1.408    1.374    0.034     0.434     5.573
 C5 #8      C10 #13       37   37     0      1.408    1.374    0.034     0.442     5.573
 C6 #9      C7 #10        37   37     0      1.399    1.374    0.025     0.246     5.573
 C6 #9      H5 #19        37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #10     C8 #11        37   37     0      1.391    1.374    0.017     0.116     5.573
 C7 #10     H6 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #11     C9 #12        37   37     0      1.391    1.374    0.017     0.109     5.573
 C8 #11     H7 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #12     C10 #13       37   37     0      1.398    1.374    0.024     0.224     5.573
 C9 #12     H8 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #13    H9 #23        37    5     0      1.090    1.084    0.006     0.013     5.306

      TOTAL BOND STRAIN ENERGY =     2.4254


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    69   38   37    0     116.466    114.692      1.774      0.084      1.238
 N1   N2 #2      N3    38   69   38    0     126.546    125.930      0.616      0.009      1.122
 N1   N2 #2      O1    38   69   32    0     116.762    117.217     -0.455      0.007      1.486
 N3   N2 #2      O1    38   69   32    0     116.690    117.217     -0.527      0.009      1.486
 N2   N3 #3      C1    69   38   37    0     116.139    114.692      1.447      0.056      1.238
 N3   C1 #4      C2    38   37   37    0     121.952    126.139     -4.187      0.236      0.596
 N3   C1 #4      C4    38   37    1    0     117.530    118.432     -0.902      0.018      0.992
 C2   C1 #4      C4    37   37    1    0     120.517    120.419      0.098      0.000      0.803
 C1   C2 #5      C3    37   37   37    0     117.457    119.977     -2.520      0.095      0.669
 C1   C2 #5      H1    37   37    5    0     120.593    120.571      0.022      0.000      0.563
 C3   C2 #5      H1    37   37    5    0     121.941    120.571      1.370      0.023      0.563
 N1   C3 #6      C2    38   37   37    0     121.434    126.139     -4.705      0.299      0.596
 N1   C3 #6      C5    38   37   37    1     115.648    117.271     -1.623      0.060      1.033
 C2   C3 #6      C5    37   37   37    1     122.914    122.227      0.687      0.009      0.864
 C1   C4 #7      H2    37    1    5    0     110.225    109.491      0.734      0.007      0.627
 C1   C4 #7      H3    37    1    5    0     110.212    109.491      0.721      0.007      0.627
 C1   C4 #7      H4    37    1    5    0     110.885    109.491      1.394      0.026      0.627
 H2   C4 #7      H3     5    1    5    0     109.198    108.836      0.362      0.001      0.516
 H2   C4 #7      H4     5    1    5    0     108.117    108.836     -0.719      0.006      0.516
 H3   C4 #7      H4     5    1    5    0     108.141    108.836     -0.695      0.005      0.516
 C3   C5 #8      C6    37   37   37    1     122.242    122.227      0.015      0.000      0.864
 C3   C5 #8      C10   37   37   37    1     120.616    122.227     -1.611      0.050      0.864
 C6   C5 #8      C10   37   37   37    0     117.140    119.977     -2.837      0.120      0.669
 C5   C6 #9      C7    37   37   37    0     121.387    119.977      1.410      0.029      0.669
 C5   C6 #9      H5    37   37    5    0     120.897    120.571      0.326      0.001      0.563
 C7   C6 #9      H5    37   37    5    0     117.703    120.571     -2.868      0.104      0.563
 C6   C7 #10     C8    37   37   37    0     120.151    119.977      0.174      0.000      0.669
 C6   C7 #10     H6    37   37    5    0     119.991    120.571     -0.580      0.004      0.563
 C8   C7 #10     H6    37   37    5    0     119.856    120.571     -0.715      0.006      0.563
 C7   C8 #11     C9    37   37   37    0     119.714    119.977     -0.263      0.001      0.669
 C7   C8 #11     H7    37   37    5    0     120.204    120.571     -0.367      0.002      0.563
 C9   C8 #11     H7    37   37    5    0     120.080    120.571     -0.491      0.003      0.563
 C8   C9 #12     C10   37   37   37    0     120.024    119.977      0.047      0.000      0.669
 C8   C9 #12     H8    37   37    5    0     120.147    120.571     -0.424      0.002      0.563
 C10  C9 #12     H8    37   37    5    0     119.828    120.571     -0.743      0.007      0.563
 C5   C10 #13    C9    37   37   37    0     121.579    119.977      1.602      0.037      0.669
 C5   C10 #13    H9    37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C9   C10 #13    H9    37   37    5    0     118.387    120.571     -2.184      0.060      0.563

     TOTAL ANGLE STRAIN ENERGY =     1.3890


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    69   38   37    0     116.466      1.774      0.007      0.010      0.300
 C3   N1 #1      N2    37   38   69    0     116.466      1.774      0.007      0.009      0.300
 N1   N2 #2      N3    38   69   38    0     126.546      0.616      0.007      0.003      0.300
 N3   N2 #2      N1    38   69   38    0     126.546      0.616      0.013      0.006      0.300
 N1   N2 #2      O1    38   69   32    0     116.762     -0.455      0.007     -0.003      0.300
 O1   N2 #2      N1    32   69   38    0     116.762     -0.455     -0.006      0.002      0.300
 N3   N2 #2      O1    38   69   32    0     116.690     -0.527      0.013     -0.005      0.300
 O1   N2 #2      N3    32   69   38    0     116.690     -0.527     -0.006      0.002      0.300
 N2   N3 #3      C1    69   38   37    0     116.139      1.447      0.013      0.014      0.300
 C1   N3 #3      N2    37   38   69    0     116.139      1.447      0.003      0.003      0.300
 N3   C1 #4      C2    38   37   37    0     121.952     -4.187      0.003      0.014     -0.466
 C2   C1 #4      N3    37   37   38    0     121.952     -4.187      0.003      0.013     -0.424
 N3   C1 #4      C4    38   37    1    0     117.530     -0.902      0.003     -0.002      0.300
 C4   C1 #4      N3     1   37   38    0     117.530     -0.902      0.013     -0.009      0.300
 C2   C1 #4      C4    37   37    1    0     120.517      0.098      0.003      0.000      0.311
 C4   C1 #4      C2     1   37   37    0     120.517      0.098      0.013      0.002      0.485
 C1   C2 #5      C3    37   37   37    0     117.457     -2.520      0.003      0.008     -0.411
 C3   C2 #5      C1    37   37   37    0     117.457     -2.520      0.008      0.020     -0.411
 C1   C2 #5      H1    37   37    5    0     120.593      0.022      0.003      0.000      0.250
 H1   C2 #5      C1     5   37   37    0     120.593      0.022      0.000      0.000      0.279
 C3   C2 #5      H1    37   37    5    0     121.941      1.370      0.008      0.007      0.250
 H1   C2 #5      C3     5   37   37    0     121.941      1.370      0.000      0.000      0.279
 N1   C3 #6      C2    38   37   37    0     121.434     -4.705      0.007      0.037     -0.466
 C2   C3 #6      N1    37   37   38    0     121.434     -4.705      0.008      0.038     -0.424
 N1   C3 #6      C5    38   37   37    1     115.648     -1.623      0.007     -0.008      0.300
 C5   C3 #6      N1    37   37   38    1     115.648     -1.623      0.043     -0.052      0.300
 C2   C3 #6      C5    37   37   37    1     122.914      0.687      0.008      0.004      0.300
 C5   C3 #6      C2    37   37   37    1     122.914      0.687      0.043      0.022      0.300
 C1   C4 #7      H2    37    1    5    0     110.225      0.734      0.013      0.007      0.287
 H2   C4 #7      C1     5    1   37    0     110.225      0.734      0.001      0.000      0.074
 C1   C4 #7      H3    37    1    5    0     110.212      0.721      0.013      0.007      0.287
 H3   C4 #7      C1     5    1   37    0     110.212      0.721      0.001      0.000      0.074
 C1   C4 #7      H4    37    1    5    0     110.885      1.394      0.013      0.013      0.287
 H4   C4 #7      C1     5    1   37    0     110.885      1.394      0.002      0.000      0.074
 H2   C4 #7      H3     5    1    5    0     109.198      0.362      0.001      0.000      0.115
 H3   C4 #7      H2     5    1    5    0     109.198      0.362      0.001      0.000      0.115
 H2   C4 #7      H4     5    1    5    0     108.117     -0.719      0.001      0.000      0.115
 H4   C4 #7      H2     5    1    5    0     108.117     -0.719      0.002      0.000      0.115
 H3   C4 #7      H4     5    1    5    0     108.141     -0.695      0.001      0.000      0.115
 H4   C4 #7      H3     5    1    5    0     108.141     -0.695      0.002      0.000      0.115
 C3   C5 #8      C6    37   37   37    1     122.242      0.015      0.043      0.000      0.300
 C6   C5 #8      C3    37   37   37    1     122.242      0.015      0.034      0.000      0.300
 C3   C5 #8      C10   37   37   37    1     120.616     -1.611      0.043     -0.052      0.300
 C10  C5 #8      C3    37   37   37    1     120.616     -1.611      0.034     -0.042      0.300
 C6   C5 #8      C10   37   37   37    0     117.140     -2.837      0.034      0.100     -0.411
 C10  C5 #8      C6    37   37   37    0     117.140     -2.837      0.034      0.101     -0.411
 C5   C6 #9      C7    37   37   37    0     121.387      1.410      0.034     -0.050     -0.411
 C7   C6 #9      C5    37   37   37    0     121.387      1.410      0.025     -0.037     -0.411
 C5   C6 #9      H5    37   37    5    0     120.897      0.326      0.034      0.007      0.250
 H5   C6 #9      C5     5   37   37    0     120.897      0.326      0.003      0.001      0.279
 C7   C6 #9      H5    37   37    5    0     117.703     -2.868      0.025     -0.046      0.250
 H5   C6 #9      C7     5   37   37    0     117.703     -2.868      0.003     -0.007      0.279
 C6   C7 #10     C8    37   37   37    0     120.151      0.174      0.025     -0.005     -0.411
 C8   C7 #10     C6    37   37   37    0     120.151      0.174      0.017     -0.003     -0.411
 C6   C7 #10     H6    37   37    5    0     119.991     -0.580      0.025     -0.009      0.250
 H6   C7 #10     C6     5   37   37    0     119.991     -0.580      0.003     -0.001      0.279
 C8   C7 #10     H6    37   37    5    0     119.856     -0.715      0.017     -0.008      0.250
 H6   C7 #10     C8     5   37   37    0     119.856     -0.715      0.003     -0.002      0.279
 C7   C8 #11     C9    37   37   37    0     119.714     -0.263      0.017      0.005     -0.411
 C9   C8 #11     C7    37   37   37    0     119.714     -0.263      0.017      0.005     -0.411
 C7   C8 #11     H7    37   37    5    0     120.204     -0.367      0.017     -0.004      0.250
 H7   C8 #11     C7     5   37   37    0     120.204     -0.367      0.003     -0.001      0.279
 C9   C8 #11     H7    37   37    5    0     120.080     -0.491      0.017     -0.005      0.250
 H7   C8 #11     C9     5   37   37    0     120.080     -0.491      0.003     -0.001      0.279
 C8   C9 #12     C10   37   37   37    0     120.024      0.047      0.017     -0.001     -0.411
 C10  C9 #12     C8    37   37   37    0     120.024      0.047      0.024     -0.001     -0.411
 C8   C9 #12     H8    37   37    5    0     120.147     -0.424      0.017     -0.004      0.250
 H8   C9 #12     C8     5   37   37    0     120.147     -0.424      0.003     -0.001      0.279
 C10  C9 #12     H8    37   37    5    0     119.828     -0.743      0.024     -0.011      0.250
 H8   C9 #12     C10    5   37   37    0     119.828     -0.743      0.003     -0.002      0.279
 C5   C10 #13    C9    37   37   37    0     121.579      1.602      0.034     -0.057     -0.411
 C9   C10 #13    C5    37   37   37    0     121.579      1.602      0.024     -0.040     -0.411
 C5   C10 #13    H9    37   37    5    0     120.034     -0.537      0.034     -0.012      0.250
 H9   C10 #13    C5     5   37   37    0     120.034     -0.537      0.006     -0.002      0.279
 C9   C10 #13    H9    37   37    5    0     118.387     -2.184      0.024     -0.033      0.250
 H9   C10 #13    C9     5   37   37    0     118.387     -2.184      0.006     -0.009      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0649


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   N3   O1 #14        38 69 38 32         0.395       0.000      0.070
 N1   N2   O1   N3 #3         38 69 32 38        -0.356       0.000      0.070
 N3   N2   O1   N1 #1         38 69 32 38         0.356       0.000      0.070
 N3   C1   C2   C4 #7         38 37 37  1         0.252       0.000      0.035
 N3   C1   C4   C2 #5         38 37  1 37        -0.241       0.000      0.035
 C2   C1   C4   N3 #3         37 37  1 38         0.248       0.000      0.035
 C1   C2   C3   H1 #15        37 37 37  5         0.915       0.000      0.015
 C1   C2   H1   C3 #6         37 37  5 37        -0.943       0.000      0.015
 C3   C2   H1   C1 #4         37 37  5 37         0.957       0.000      0.015
 N1   C3   C2   C5 #8         38 37 37 37        -0.605       0.000      0.035
 N1   C3   C5   C2 #5         38 37 37 37         0.573       0.000      0.035
 C2   C3   C5   N1 #1         37 37 37 38        -0.615       0.000      0.035
 C3   C5   C6   C10 #13       37 37 37 37         0.401       0.000      0.035
 C3   C5   C10  C6 #9         37 37 37 37        -0.394       0.000      0.035
 C6   C5   C10  C3 #6         37 37 37 37         0.381       0.000      0.035
 C5   C6   C7   H5 #19        37 37 37  5        -1.112       0.000      0.015
 C5   C6   H5   C7 #10        37 37  5 37         1.106       0.000      0.015
 C7   C6   H5   C5 #8         37 37  5 37        -1.072       0.000      0.015
 C6   C7   C8   H6 #20        37 37 37  5        -0.426       0.000      0.015
 C6   C7   H6   C8 #11        37 37  5 37         0.426       0.000      0.015
 C8   C7   H6   C6 #9         37 37  5 37        -0.425       0.000      0.015
 C7   C8   C9   H7 #21        37 37 37  5        -0.438       0.000      0.015
 C7   C8   H7   C9 #12        37 37  5 37         0.440       0.000      0.015
 C9   C8   H7   C7 #10        37 37  5 37        -0.439       0.000      0.015
 C8   C9   C10  H8 #22        37 37 37  5        -0.231       0.000      0.015
 C8   C9   H8   C10 #13       37 37  5 37         0.232       0.000      0.015
 C10  C9   H8   C8 #11        37 37  5 37        -0.231       0.000      0.015
 C5   C10  C9   H9 #23        37 37 37  5         0.000       0.000      0.015
 C5   C10  H9   C9 #12        37 37  5 37         0.000       0.000      0.015
 C9   C10  H9   C5 #8         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0044


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C1       38  69  38  37     0      -0.240     0.000   0.000   6.000   0.000
 N1   C3 #6      C2 #5      C1       38  37  37  37     0      -0.721     0.001   0.000   7.000   0.000
 N1   C3 #6      C2 #5      H1       38  37  37   5     0     178.200     0.007   0.000   7.000   0.000
 N1   C3 #6      C5 #8      C6       38  37  37  37     1     149.647     0.511   0.000   2.000   0.000
 N1   C3 #6      C5 #8      C10      38  37  37  37     1     -29.888     0.497   0.000   2.000   0.000
 N2   N1 #1      C3 #6      C2       69  38  37  37     0       0.830     0.001   0.000   7.000   0.000
 N2   N1 #1      C3 #6      C5       69  38  37  37     0    -179.841     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #4      C2       69  38  37  37     0       0.356     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #4      C4       69  38  37   1     0    -179.360     0.001   0.000   7.000   0.000
 N3   N2 #2      N1 #1      C3       38  69  38  37     0      -0.349     0.000   0.000   6.000   0.000
 N3   C1 #4      C2 #5      C3       38  37  37  37     0       0.099     0.000   0.000   7.000   0.000
 N3   C1 #4      C2 #5      H1       38  37  37   5     0    -178.839     0.003   0.000   7.000   0.000
 N3   C1 #4      C4 #7      H2       38  37   1   5     0    -120.419     0.200   0.000   0.000   0.200
 N3   C1 #4      C4 #7      H3       38  37   1   5     0     118.978     0.200   0.000   0.000   0.200
 N3   C1 #4      C4 #7      H4       38  37   1   5     0      -0.731     0.200   0.000   0.000   0.200
 C1   N3 #3      N2 #2      O1       37  38  69  32     0     179.317     0.001   0.000   6.000   0.000
 C1   C2 #5      C3 #6      C5       37  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C2   C1 #4      C4 #7      H2       37  37   1   5     0      59.860    -0.314   0.000  -0.420   0.391
 C2   C1 #4      C4 #7      H3       37  37   1   5     0     -60.742    -0.320   0.000  -0.420   0.391
 C2   C1 #4      C4 #7      H4       37  37   1   5     0     179.548     0.000   0.000  -0.420   0.391
 C2   C3 #6      C5 #8      C6       37  37  37  37     1     -31.035     0.532   0.000   2.000   0.000
 C2   C3 #6      C5 #8      C10      37  37  37  37     1     149.430     0.517   0.000   2.000   0.000
 C3   N1 #1      N2 #2      O1       37  38  69  32     0    -179.906     0.000   0.000   6.000   0.000
 C3   C2 #5      C1 #4      C4       37  37  37   1     0     179.807     0.000   0.000   7.000   0.000
 C3   C5 #8      C6 #9      C7       37  37  37  37     0     179.727     0.000   0.000   7.000   0.000
 C3   C5 #8      C6 #9      H5       37  37  37   5     0      -1.568     0.005   0.000   7.000   0.000
 C3   C5 #8      C10 #13    C9       37  37  37  37     0    -179.696     0.000   0.000   7.000   0.000
 C3   C5 #8      C10 #13    H9       37  37  37   5     0       0.315     0.000   0.000   7.000   0.000
 C4   C1 #4      C2 #5      H1        1  37  37   5     0       0.869     0.002   0.000   7.000   0.000
 C5   C3 #6      C2 #5      H1       37  37  37   5     0      -1.079     0.002   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0       0.222     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H6       37  37  37   5     0     179.730     0.000   0.000   7.000   0.000
 C5   C10 #13    C9 #12     C8       37  37  37  37     0      -0.266     0.000   0.000   7.000   0.000
 C5   C10 #13    C9 #12     H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #8      C10 #13    C9       37  37  37  37     0       0.746     0.001   0.000   7.000   0.000
 C6   C5 #8      C10 #13    H9       37  37  37   5     0    -179.243     0.001   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0       0.287     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H7       37  37  37   5     0     179.781     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      C10      37  37  37  37     0      -0.723     0.001   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0      -0.266     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H8       37  37  37   5     0     179.467     0.001   0.000   7.000   0.000
 C8   C7 #10     C6 #9      H5       37  37  37   5     0    -178.522     0.005   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H9       37  37  37   5     0     179.723     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H6       37  37  37   5     0    -179.221     0.001   0.000   7.000   0.000
 C10  C5 #8      C6 #9      H5       37  37  37   5     0     177.981     0.009   0.000   7.000   0.000
 C10  C9 #12     C8 #11     H7       37  37  37   5     0    -179.760     0.000   0.000   7.000   0.000
 H5   C6 #9      C7 #10     H6        5  37  37   5     0       0.986     0.002   0.000   7.000   0.000
 H6   C7 #10     C8 #11     H7        5  37  37   5     0       0.272     0.000   0.000   7.000   0.000
 H7   C8 #11     C9 #12     H8        5  37  37   5     0      -0.027     0.000   0.000   7.000   0.000
 H8   C9 #12     C10 #13    H9        5  37  37   5     0      -0.010     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.0693


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -25.688    29.556    53.593   -24.037   -57.267     2.022

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      N1 #1       2.716    3.135    4.709   -1.574   -9.713  3.995  0.065 
 C2 #5      N2 #2       2.652    4.483    6.487   -2.004  -19.714  4.035  0.067 
 C3 #6      N3 #3       2.723    3.063    4.615   -1.551  -18.044  3.995  0.065 
 C4 #7      N1 #1       4.215   -0.054    0.021   -0.075   -7.240  3.843  0.069 
 C4 #7      N2 #2       3.637   -0.053    0.163   -0.216   13.823  3.891  0.070 
 C4 #7      C3 #6       3.747   -0.039    0.191   -0.230    2.918  4.075  0.067 
 C5 #8      N2 #2       3.602   -0.006    0.276   -0.281    0.000  4.035  0.067 
 C5 #8      N3 #3       4.200   -0.060    0.034   -0.094    0.000  3.995  0.065 
 C5 #8      C1 #4       3.744   -0.006    0.277   -0.283    0.000  4.193  0.068 
 C6 #9      N1 #1       3.641   -0.031    0.209   -0.240    6.559  3.995  0.065 
 C6 #9      C1 #4       4.395   -0.063    0.037   -0.100   -1.866  4.193  0.068 
 C6 #9      C2 #5       3.047    1.571    2.641   -1.070    1.810  4.193  0.068 
 C7 #10     C2 #5       4.423   -0.062    0.034   -0.096    1.670  4.193  0.068 
 C7 #10     C3 #6       3.813   -0.030    0.222   -0.252   -2.998  4.193  0.068 
 C8 #11     C3 #6       4.310   -0.066    0.048   -0.113   -3.541  4.193  0.068 
 C8 #11     C5 #8       2.832    3.482    5.187   -1.705    0.000  4.193  0.068 
 C9 #12     N1 #1       4.222   -0.059    0.032   -0.091    7.555  3.995  0.065 
 C9 #12     C3 #6       3.800   -0.026    0.232   -0.257   -3.008  4.193  0.068 
 C9 #12     C6 #9       2.784    4.117    6.017   -1.900    1.978  4.193  0.068 
 C10 #13    N1 #1       2.845    1.911    3.083   -1.172    8.361  3.995  0.065 
 C10 #13    N2 #2       4.153   -0.065    0.046   -0.111  -16.901  4.035  0.067 
 C10 #13    C1 #4       4.829   -0.043    0.011   -0.054   -1.700  4.193  0.068 
 C10 #13    C2 #5       3.731   -0.001    0.290   -0.290    1.482  4.193  0.068 
 C10 #13    C7 #10      2.780    4.169    6.084   -1.915    1.980  4.193  0.068 
 O1 #14     C1 #4       3.401    0.068    0.412   -0.344   -9.012  3.955  0.064 
 O1 #14     C2 #5       3.908   -0.064    0.075   -0.139    9.439  3.955  0.064 
 O1 #14     C3 #6       3.404    0.066    0.407   -0.342  -16.765  3.955  0.064 
 H1 #15     N1 #1       3.361   -0.031    0.044   -0.076   -7.097  3.450  0.032 
 H1 #15     N2 #2       3.736   -0.027    0.014   -0.042   18.761  3.526  0.030 
 H1 #15     N3 #3       3.349   -0.031    0.047   -0.078   -7.122  3.450  0.032 
 H1 #15     C4 #7       2.714    0.407    0.757   -0.350    1.940  3.599  0.028 
 H1 #15     C5 #8       2.777    0.518    0.887   -0.369    0.000  3.793  0.025 
 H1 #15     C6 #9       2.830    0.410    0.738   -0.328   -2.595  3.793  0.025 
 H2 #16     N3 #3       3.149   -0.016    0.100   -0.116    0.000  3.450  0.032 
 H2 #16     C2 #5       2.807    0.455    0.800   -0.345    0.000  3.793  0.025 
 H2 #16     H1 #15      2.766   -0.016    0.053   -0.069    0.000  2.970  0.022 
 H3 #17     N3 #3       3.140   -0.014    0.104   -0.118    0.000  3.450  0.032 
 H3 #17     C2 #5       2.812    0.444    0.785   -0.341    0.000  3.793  0.025 
 H3 #17     H1 #15      2.767   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H4 #18     N3 #3       2.512    0.721    1.218   -0.497    0.000  3.450  0.032 
 H4 #18     C2 #5       3.403   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H5 #19     C2 #5       2.819    0.430    0.765   -0.335   -2.604  3.793  0.025 
 H5 #19     C3 #6       2.774    0.526    0.898   -0.372    4.101  3.793  0.025 
 H5 #19     C8 #11      3.387   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H5 #19     C9 #12      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #19     C10 #13     3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #19     H1 #15      2.354    0.150    0.345   -0.195    3.108  2.970  0.022 
 H6 #20     C5 #8       3.429   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H6 #20     C9 #12      3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H6 #20     C10 #13     3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H6 #20     H5 #19      2.449    0.072    0.223   -0.151    2.243  2.970  0.022 
 H7 #21     C5 #8       3.918   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H7 #21     C6 #9       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #21     C10 #13     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #21     H6 #20      2.479    0.055    0.194   -0.140    2.215  2.970  0.022 
 H8 #22     C5 #8       3.429   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H8 #22     C6 #9       3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H8 #22     C7 #10      3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H8 #22     H7 #21      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H9 #23     N1 #1       2.574    0.533    0.958   -0.426  -12.302  3.450  0.032 
 H9 #23     N2 #2       3.785   -0.026    0.012   -0.038   18.521  3.526  0.030 
 H9 #23     C2 #5       4.021   -0.022    0.012   -0.034   -1.836  3.793  0.025 
 H9 #23     C3 #6       2.727    0.645    1.059   -0.415    4.170  3.793  0.025 
 H9 #23     C6 #9       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H9 #23     C7 #10      3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H9 #23     C8 #11      3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H9 #23     H8 #22      2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KICCUU
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    F1 #2        11    F2 #3        11    O1 #4         6
 C1 #5         1    H1 #6         5    H2 #7         5    C2 #8         1
 H3 #9         5    H4 #10        5    C3 #11        4    N1 #12       42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      F1 #2       F      F2 #3       F      O1 #4       -OP 
 C1 #5       CR     H1 #6       HC     H2 #7       HC     C2 #8       CR  
 H3 #9       HC     H4 #10      HC     C3 #11      CSP    N1 #12      NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.451    F1 #2     -0.175    F2 #3     -0.175    O1 #4     -0.381
 C1 #5      0.280    H1 #6      0.000    H2 #7      0.000    C2 #8      0.200
 H3 #9      0.000    H4 #10     0.000    C3 #11     0.357    N1 #12    -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    F1 #2      0.000    F2 #3      0.000    O1 #4      0.000
 C1 #5      0.000    H1 #6      0.000    H2 #7      0.000    C2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    C3 #11     0.000    N1 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -8.77274
 
 Bond Stretching          0.17409
 Angle Bending            1.15923
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.06485
 Bond Torsion
     Rotatable Bonds     -2.23688
     Ring Bonds           0.00000
     Total Torsion       -2.23688
 Nonbonded
     vdW Repulsion       12.44047
     vdW Attraction      -7.12304
     Net vdW              5.31743
 Electrostatic          -13.25146
 
     RMS gradient =  2.39E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      F1 #2         26   11     0      1.574    1.575   -0.001     0.000     6.204
 P1 #1      F2 #3         26   11     0      1.575    1.575    0.000     0.000     6.204
 P1 #1      O1 #4         26    6     0      1.623    1.618    0.005     0.008     5.481
 O1 #4      C1 #5          6    1     0      1.428    1.418    0.010     0.035     5.047
 C1 #5      H1 #6          1    5     0      1.098    1.093    0.005     0.008     4.766
 C1 #5      H2 #7          1    5     0      1.097    1.093    0.004     0.007     4.766
 C1 #5      C2 #8          1    1     0      1.525    1.508    0.017     0.082     4.258
 C2 #8      H3 #9          1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #8      H4 #10         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #8      C3 #11         1    4     0      1.468    1.459    0.009     0.029     4.707
 C3 #11     N1 #12         4   42     0      1.160    1.160    0.000     0.000    16.582

      TOTAL BOND STRAIN ENERGY =     0.1741


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 F1   P1 #1      F2    11   26   11    0      95.020     94.795      0.225      0.002      1.757
 F1   P1 #1      O1    11   26    6    0     100.742    100.061      0.681      0.017      1.663
 F2   P1 #1      O1    11   26    6    0     100.359    100.061      0.298      0.003      1.663
 P1   O1 #4      C1    26    6    1    0     117.643    112.081      5.562      0.763      1.170
 O1   C1 #5      H1     6    1    5    0     110.680    108.577      2.103      0.075      0.781
 O1   C1 #5      H2     6    1    5    0     109.533    108.577      0.956      0.016      0.781
 O1   C1 #5      C2     6    1    1    0     108.933    108.133      0.800      0.014      0.992
 H1   C1 #5      H2     5    1    5    0     108.881    108.836      0.045      0.000      0.516
 H1   C1 #5      C2     5    1    1    0     110.467    110.549     -0.082      0.000      0.636
 H2   C1 #5      C2     5    1    1    0     108.307    110.549     -2.242      0.071      0.636
 C1   C2 #8      H3     1    1    5    0     110.197    110.549     -0.352      0.002      0.636
 C1   C2 #8      H4     1    1    5    0     109.288    110.549     -1.261      0.022      0.636
 C1   C2 #8      C3     1    1    4    0     111.074    110.265      0.809      0.014      1.006
 H3   C2 #8      H4     5    1    5    0     107.854    108.836     -0.982      0.011      0.516
 H3   C2 #8      C3     5    1    4    0     109.417    111.417     -2.000      0.055      0.615
 H4   C2 #8      C3     5    1    4    0     108.942    111.417     -2.475      0.084      0.615
 C2   C3 #11     N1     1    4   42    0     178.960    180.000     -1.040      0.011      0.463

     TOTAL ANGLE STRAIN ENERGY =     1.1592


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 F1   P1 #1      F2    11   26   11    0      95.020      0.225     -0.001      0.000      0.300
 F2   P1 #1      F1    11   26   11    0      95.020      0.225      0.000      0.000      0.300
 F1   P1 #1      O1    11   26    6    0     100.742      0.681     -0.001      0.000      0.300
 O1   P1 #1      F1     6   26   11    0     100.742      0.681      0.005      0.002      0.300
 F2   P1 #1      O1    11   26    6    0     100.359      0.298      0.000      0.000      0.300
 O1   P1 #1      F2     6   26   11    0     100.359      0.298      0.005      0.001      0.300
 P1   O1 #4      C1    26    6    1    0     117.643      5.562      0.005      0.032      0.500
 C1   O1 #4      P1     1    6   26    0     117.643      5.562      0.010      0.042      0.300
 O1   C1 #5      H1     6    1    5    0     110.680      2.103      0.010      0.023      0.436
 H1   C1 #5      O1     5    1    6    0     110.680      2.103      0.005      0.000      0.013
 O1   C1 #5      H2     6    1    5    0     109.533      0.956      0.010      0.010      0.436
 H2   C1 #5      O1     5    1    6    0     109.533      0.956      0.004      0.000      0.013
 O1   C1 #5      C2     6    1    1    0     108.933      0.800      0.010      0.008      0.417
 C2   C1 #5      O1     1    1    6    0     108.933      0.800      0.017      0.006      0.173
 H1   C1 #5      H2     5    1    5    0     108.881      0.045      0.005      0.000      0.115
 H2   C1 #5      H1     5    1    5    0     108.881      0.045      0.004      0.000      0.115
 H1   C1 #5      C2     5    1    1    0     110.467     -0.082      0.005      0.000      0.070
 C2   C1 #5      H1     1    1    5    0     110.467     -0.082      0.017     -0.001      0.227
 H2   C1 #5      C2     5    1    1    0     108.307     -2.242      0.004     -0.002      0.070
 C2   C1 #5      H2     1    1    5    0     108.307     -2.242      0.017     -0.021      0.227
 C1   C2 #8      H3     1    1    5    0     110.197     -0.352      0.017     -0.003      0.227
 H3   C2 #8      C1     5    1    1    0     110.197     -0.352      0.003      0.000      0.070
 C1   C2 #8      H4     1    1    5    0     109.288     -1.261      0.017     -0.012      0.227
 H4   C2 #8      C1     5    1    1    0     109.288     -1.261      0.003     -0.001      0.070
 C1   C2 #8      C3     1    1    4    0     111.074      0.809      0.017      0.010      0.300
 C3   C2 #8      C1     4    1    1    0     111.074      0.809      0.009      0.006      0.300
 H3   C2 #8      H4     5    1    5    0     107.854     -0.982      0.003     -0.001      0.115
 H4   C2 #8      H3     5    1    5    0     107.854     -0.982      0.003     -0.001      0.115
 H3   C2 #8      C3     5    1    4    0     109.417     -2.000      0.003     -0.001      0.100
 C3   C2 #8      H3     4    1    5    0     109.417     -2.000      0.009     -0.014      0.300
 H4   C2 #8      C3     5    1    4    0     108.942     -2.475      0.003     -0.002      0.100
 C3   C2 #8      H4     4    1    5    0     108.942     -2.475      0.009     -0.017      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0648


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 F1   P1   F2   O1 #4         11 26 11  6        74.270       0.000      0.000
 F1   P1   O1   F2 #3         11 26  6 11       -77.411       0.000      0.000
 F2   P1   O1   F1 #2         11 26  6 11        77.095       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #4      C1 #5      H1       26   6   1   5     0     -60.620     0.000   0.000   0.000   0.200
 P1   O1 #4      C1 #5      H2       26   6   1   5     0      59.441     0.000   0.000   0.000   0.200
 P1   O1 #4      C1 #5      C2       26   6   1   1     0     177.738     0.001   0.000   0.000   0.200
 F1   P1 #1      O1 #4      C1       11  26   6   1     0      44.163     0.056   0.000   0.000   0.346
 F2   P1 #1      O1 #4      C1       11  26   6   1     0     -53.030     0.011   0.000   0.000   0.346
 O1   C1 #5      C2 #8      H3        6   1   1   5     0     -47.791     0.069  -0.654   1.072   0.279
 O1   C1 #5      C2 #8      H4        6   1   1   5     0    -166.141     0.087  -0.654   1.072   0.279
 O1   C1 #5      C2 #8      C3        6   1   1   4     0      73.633     0.037   0.000   0.000   0.300
 H1   C1 #5      C2 #8      H3        5   1   1   5     0    -169.562    -0.020   0.284  -1.386   0.314
 H1   C1 #5      C2 #8      H4        5   1   1   5     0      72.088    -1.039   0.284  -1.386   0.314
 H1   C1 #5      C2 #8      C3        5   1   1   4     0     -48.138     0.028   0.000   0.000   0.300
 H2   C1 #5      C2 #8      H3        5   1   1   5     0      71.274    -1.029   0.284  -1.386   0.314
 H2   C1 #5      C2 #8      H4        5   1   1   5     0     -47.075    -0.470   0.284  -1.386   0.314
 H2   C1 #5      C2 #8      C3        5   1   1   4     0    -167.302     0.032   0.000   0.000   0.300

   TOTAL TORSION STRAIN ENERGY =    -2.2369


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -10.171     5.317    12.440    -7.123   -13.251    -2.237

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      F1 #2       2.799    0.493    1.025   -0.532   -4.283  3.604  0.052 
 C1 #5      F2 #3       2.870    0.331    0.784   -0.453   -4.179  3.604  0.052 
 H1 #6      P1 #1       2.876    1.309    2.067   -0.758    0.000  4.087  0.039 
 H1 #6      F1 #2       2.432    0.166    0.465   -0.300    0.000  2.981  0.040 
 H1 #6      F2 #3       3.267   -0.032    0.012   -0.044    0.000  2.981  0.040 
 H2 #7      P1 #1       2.849    1.450    2.255   -0.805    0.000  4.087  0.039 
 H2 #7      F1 #2       3.100   -0.038    0.024   -0.062    0.000  2.981  0.040 
 H2 #7      F2 #3       2.470    0.120    0.392   -0.271    0.000  2.981  0.040 
 C2 #8      P1 #1       3.930   -0.057    0.379   -0.436    5.644  4.310  0.119 
 H3 #9      P1 #1       4.132   -0.039    0.034   -0.073    0.000  4.087  0.039 
 H3 #9      O1 #4       2.572    0.358    0.731   -0.373    0.000  3.325  0.035 
 H3 #9      H1 #6       3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H3 #9      H2 #7       2.551    0.024    0.140   -0.116    0.000  2.970  0.022 
 H4 #10     O1 #4       3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H4 #10     H1 #6       2.574    0.016    0.126   -0.109    0.000  2.970  0.022 
 H4 #10     H2 #7       2.380    0.124    0.306   -0.181    0.000  2.970  0.022 
 C3 #11     P1 #1       4.507   -0.123    0.090   -0.213   11.737  4.387  0.127 
 C3 #11     O1 #4       2.998    0.730    1.441   -0.710  -11.117  3.909  0.064 
 C3 #11     H1 #6       2.644    0.851    1.342   -0.490    0.000  3.763  0.025 
 C3 #11     H2 #7       3.390   -0.007    0.092   -0.099    0.000  3.763  0.025 
 N1 #12     O1 #4       3.830   -0.069    0.053   -0.122   18.166  3.742  0.071 
 N1 #12     C1 #5       3.486   -0.002    0.295   -0.297  -10.987  3.914  0.070 
 N1 #12     H1 #6       3.446   -0.028    0.045   -0.074    0.000  3.563  0.030 
 N1 #12     H3 #9       3.169    0.000    0.128   -0.128    0.000  3.563  0.030 
 N1 #12     H4 #10      3.152    0.004    0.136   -0.132    0.000  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KICGAE

 RING  1 HAS   4 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  4 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2        20    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         2    C7 #7         2    C8 #8        20
 C9 #9        20    C10 #10       1    CL1 #11      12    CL2 #12      12
 CL3 #13      12    CL4 #14      12    CL5 #15      12    CL6 #16      12
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CR4R   C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       C=C    C7 #7       C=C    C8 #8       CR4R
 C9 #9       CR4R   C10 #10     CR     CL1 #11     CL     CL2 #12     CL  
 CL3 #13     CL     CL4 #14     CL     CL5 #15     CL     CL6 #16     CL  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.428    C6 #6      0.002    C7 #7      0.024    C8 #8      0.406
 C9 #9      0.290    C10 #10    0.290    CL1 #11   -0.290    CL2 #12   -0.140
 CL3 #13   -0.140    CL4 #14   -0.290    CL5 #15   -0.290    CL6 #16   -0.290
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    CL1 #11    0.000    CL2 #12    0.000
 CL3 #13    0.000    CL4 #14    0.000    CL5 #15    0.000    CL6 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.12669
 
 Bond Stretching          7.27272
 Angle Bending           29.69171
 Out-of-Plane Bending     0.09791
 Stretch-Bend            -4.07663
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           5.45138
     Total Torsion        5.45138
 Nonbonded
     vdW Repulsion       66.73404
     vdW Attraction     -44.13949
     Net vdW             22.59455
 Electrostatic           -8.90496
 
     RMS gradient =  2.07E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         20   20     0      1.570    1.526    0.044     0.476     3.663
 C1 #1      C8 #8         20   20     0      1.590    1.526    0.064     0.944     3.663
 C1 #1      C10 #10       20    1     0      1.540    1.504    0.036     0.402     4.650
 C1 #1      H1 #17        20    5     0      1.094    1.093    0.001     0.001     4.852
 C2 #2      C3 #3         20    1     0      1.524    1.504    0.020     0.124     4.650
 C2 #2      C9 #9         20   20     0      1.547    1.526    0.021     0.109     3.663
 C2 #2      H2 #18        20    5     0      1.092    1.093   -0.001     0.001     4.852
 C3 #3      C4 #4          1    1     0      1.538    1.508    0.030     0.257     4.258
 C3 #3      H3 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H4 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      C5 #5          1    1     0      1.574    1.508    0.066     1.175     4.258
 C4 #4      C10 #10        1    1     0      1.549    1.508    0.041     0.470     4.258
 C4 #4      H5 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #5      C6 #6          1    2     0      1.508    1.482    0.026     0.206     4.539
 C5 #5      C9 #9          1   20     0      1.579    1.504    0.075     1.617     4.650
 C5 #5      CL1 #11        1   12     0      1.772    1.773   -0.001     0.000     2.974
 C6 #6      C7 #7          2    2     0      1.343    1.333    0.010     0.065     9.505
 C6 #6      CL2 #12        2   12     0      1.707    1.720   -0.013     0.044     3.390
 C7 #7      C8 #8          2   20     0      1.509    1.465    0.044     0.574     4.593
 C7 #7      CL3 #13        2   12     0      1.710    1.720   -0.010     0.023     3.390
 C8 #8      C9 #9         20   20     0      1.568    1.526    0.042     0.435     3.663
 C8 #8      CL4 #14       20   12     0      1.788    1.751    0.037     0.268     2.859
 C9 #9      CL5 #15       20   12     0      1.770    1.751    0.019     0.072     2.859
 C10 #10    CL6 #16        1   12     0      1.780    1.773    0.007     0.009     2.974
 C10 #10    H6 #22         1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     7.2727


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C8    20   20   20    4      87.693     90.294     -2.601      0.173      1.149
 C2   C1 #1      C10   20   20    1    0     103.021    113.313    -10.292      1.249      0.502
 C2   C1 #1      H1    20   20    5    0     116.655    113.940      2.715      0.089      0.564
 C8   C1 #1      C10   20   20    1    0     115.719    113.313      2.406      0.063      0.502
 C8   C1 #1      H1    20   20    5    0     114.798    113.940      0.858      0.009      0.564
 C10  C1 #1      H1     1   20    5    0     115.337    114.057      1.280      0.015      0.417
 C1   C2 #2      C3    20   20    1    0     107.626    113.313     -5.687      0.370      0.502
 C1   C2 #2      C9    20   20   20    4      87.611     90.294     -2.683      0.185      1.149
 C1   C2 #2      H2    20   20    5    0     116.575    113.940      2.635      0.084      0.564
 C3   C2 #2      C9     1   20   20    0     102.655    113.313    -10.658      1.343      0.502
 C3   C2 #2      H2     1   20    5    0     119.941    114.057      5.884      0.303      0.417
 C9   C2 #2      H2    20   20    5    0     117.182    113.940      3.242      0.127      0.564
 C2   C3 #3      C4    20    1    1    0      95.652    108.659    -13.007      4.130      1.021
 C2   C3 #3      H3    20    1    5    0     112.426    111.000      1.426      0.031      0.706
 C2   C3 #3      H4    20    1    5    0     112.520    111.000      1.520      0.035      0.706
 C4   C3 #3      H3     1    1    5    0     114.360    110.549      3.811      0.197      0.636
 C4   C3 #3      H4     1    1    5    0     113.793    110.549      3.244      0.143      0.636
 H3   C3 #3      H4     5    1    5    0     107.864    108.836     -0.972      0.011      0.516
 C3   C4 #4      C5     1    1    1    0     101.478    109.608     -8.130      1.303      0.851
 C3   C4 #4      C10    1    1    1    0     101.554    109.608     -8.054      1.278      0.851
 C3   C4 #4      H5     1    1    5    0     115.300    110.549      4.751      0.304      0.636
 C5   C4 #4      C10    1    1    1    0     108.276    109.608     -1.332      0.033      0.851
 C5   C4 #4      H5     1    1    5    0     114.773    110.549      4.224      0.241      0.636
 C10  C4 #4      H5     1    1    5    0     113.966    110.549      3.417      0.159      0.636
 C4   C5 #5      C6     1    1    2    0     114.446    109.445      5.001      0.389      0.736
 C4   C5 #5      C9     1    1   20    0     100.529    108.659     -8.130      1.563      1.021
 C4   C5 #5      CL1    1    1   12    0     111.015    108.679      2.336      0.124      1.056
 C6   C5 #5      C9     2    1   20    0     101.772    107.448     -5.676      0.773      1.053
 C6   C5 #5      CL1    2    1   12    0     114.012    109.410      4.602      0.481      1.070
 C9   C5 #5      CL1   20    1   12    0     114.016    108.605      5.411      0.668      1.081
 C5   C6 #6      C7     1    2    2    0     112.329    122.141     -9.812      1.515      0.672
 C5   C6 #6      CL2    1    2   12    0     121.264    115.343      5.921      0.724      0.983
 C7   C6 #6      CL2    2    2   12    0     125.959    120.132      5.827      0.665      0.931
 C6   C7 #7      C8     2    2   20    0     109.819    117.784     -7.965      1.367      0.931
 C6   C7 #7      CL3    2    2   12    0     125.200    120.132      5.068      0.506      0.931
 C8   C7 #7      CL3   20    2   12    0     124.678    120.563      4.115      0.326      0.903
 C1   C8 #8      C7    20   20    2    0     114.488    114.138      0.350      0.002      0.931
 C1   C8 #8      C9    20   20   20    4      86.196     90.294     -4.098      0.435      1.149
 C1   C8 #8      CL4   20   20   12    0     115.341    118.108     -2.767      0.148      0.866
 C7   C8 #8      C9     2   20   20    0     103.402    114.138    -10.736      2.529      0.931
 C7   C8 #8      CL4    2   20   12    0     115.240    116.750     -1.510      0.048      0.951
 C9   C8 #8      CL4   20   20   12    0     118.429    118.108      0.321      0.002      0.866
 C2   C9 #9      C5    20   20    1    0     104.848    113.313     -8.465      0.835      0.502
 C2   C9 #9      C8    20   20   20    4      89.294     90.294     -1.000      0.025      1.149
 C2   C9 #9      CL5   20   20   12    0     118.649    118.108      0.541      0.006      0.866
 C5   C9 #9      C8     1   20   20    0     100.938    113.313    -12.375      1.831      0.502
 C5   C9 #9      CL5    1   20   12    0     118.400    114.773      3.627      0.274      0.976
 C8   C9 #9      CL5   20   20   12    0     119.773    118.108      1.665      0.052      0.866
 C1   C10 #10    C4    20    1    1    0     100.463    108.659     -8.196      1.589      1.021
 C1   C10 #10    CL6   20    1   12    0     111.159    108.605      2.554      0.152      1.081
 C1   C10 #10    H6    20    1    5    0     113.085    111.000      2.085      0.066      0.706
 C4   C10 #10    CL6    1    1   12    0     113.200    108.679      4.521      0.458      1.056
 C4   C10 #10    H6     1    1    5    0     113.747    110.549      3.198      0.139      0.636
 CL6  C10 #10    H6    12    1    5    0     105.408    108.162     -2.754      0.118      0.698

     TOTAL ANGLE STRAIN ENERGY =    29.6917


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C8    20   20   20    4      87.693     -2.601      0.044     -0.082      0.283
 C8   C1 #1      C2    20   20   20    4      87.693     -2.601      0.064     -0.118      0.283
 C2   C1 #1      C10   20   20    1    0     103.021    -10.292      0.044     -0.005      0.004
 C10  C1 #1      C2     1   20   20    0     103.021    -10.292      0.036     -0.166      0.179
 C2   C1 #1      H1    20   20    5    0     116.655      2.715      0.044      0.024      0.079
 H1   C1 #1      C2     5   20   20    0     116.655      2.715      0.001      0.001      0.101
 C8   C1 #1      C10   20   20    1    0     115.719      2.406      0.064      0.002      0.004
 C10  C1 #1      C8     1   20   20    0     115.719      2.406      0.036      0.039      0.179
 C8   C1 #1      H1    20   20    5    0     114.798      0.858      0.064      0.011      0.079
 H1   C1 #1      C8     5   20   20    0     114.798      0.858      0.001      0.000      0.101
 C10  C1 #1      H1     1   20    5    0     115.337      1.280      0.036      0.034      0.290
 H1   C1 #1      C10    5   20    1    0     115.337      1.280      0.001      0.000      0.098
 C1   C2 #2      C3    20   20    1    0     107.626     -5.687      0.044     -0.003      0.004
 C3   C2 #2      C1     1   20   20    0     107.626     -5.687      0.020     -0.050      0.179
 C1   C2 #2      C9    20   20   20    4      87.611     -2.683      0.044     -0.085      0.283
 C9   C2 #2      C1    20   20   20    4      87.611     -2.683      0.021     -0.040      0.283
 C1   C2 #2      H2    20   20    5    0     116.575      2.635      0.044      0.023      0.079
 H2   C2 #2      C1     5   20   20    0     116.575      2.635     -0.001     -0.001      0.101
 C3   C2 #2      C9     1   20   20    0     102.655    -10.658      0.020     -0.094      0.179
 C9   C2 #2      C3    20   20    1    0     102.655    -10.658      0.021     -0.002      0.004
 C3   C2 #2      H2     1   20    5    0     119.941      5.884      0.020      0.084      0.290
 H2   C2 #2      C3     5   20    1    0     119.941      5.884     -0.001     -0.002      0.098
 C9   C2 #2      H2    20   20    5    0     117.182      3.242      0.021      0.013      0.079
 H2   C2 #2      C9     5   20   20    0     117.182      3.242     -0.001     -0.001      0.101
 C2   C3 #3      C4    20    1    1    0      95.652    -13.007      0.020     -0.192      0.300
 C4   C3 #3      C2     1    1   20    0      95.652    -13.007      0.030     -0.293      0.300
 C2   C3 #3      H3    20    1    5    0     112.426      1.426      0.020      0.023      0.327
 H3   C3 #3      C2     5    1   20    0     112.426      1.426      0.000      0.000      0.069
 C2   C3 #3      H4    20    1    5    0     112.520      1.520      0.020      0.025      0.327
 H4   C3 #3      C2     5    1   20    0     112.520      1.520      0.002      0.000      0.069
 C4   C3 #3      H3     1    1    5    0     114.360      3.811      0.030      0.065      0.227
 H3   C3 #3      C4     5    1    1    0     114.360      3.811      0.000      0.000      0.070
 C4   C3 #3      H4     1    1    5    0     113.793      3.244      0.030      0.055      0.227
 H4   C3 #3      C4     5    1    1    0     113.793      3.244      0.002      0.001      0.070
 H3   C3 #3      H4     5    1    5    0     107.864     -0.972      0.000      0.000      0.115
 H4   C3 #3      H3     5    1    5    0     107.864     -0.972      0.002      0.000      0.115
 C3   C4 #4      C5     1    1    1    0     101.478     -8.130      0.030     -0.126      0.206
 C5   C4 #4      C3     1    1    1    0     101.478     -8.130      0.066     -0.278      0.206
 C3   C4 #4      C10    1    1    1    0     101.554     -8.054      0.030     -0.124      0.206
 C10  C4 #4      C3     1    1    1    0     101.554     -8.054      0.041     -0.170      0.206
 C3   C4 #4      H5     1    1    5    0     115.300      4.751      0.030      0.081      0.227
 H5   C4 #4      C3     5    1    1    0     115.300      4.751      0.000      0.000      0.070
 C5   C4 #4      C10    1    1    1    0     108.276     -1.332      0.066     -0.046      0.206
 C10  C4 #4      C5     1    1    1    0     108.276     -1.332      0.041     -0.028      0.206
 C5   C4 #4      H5     1    1    5    0     114.773      4.224      0.066      0.159      0.227
 H5   C4 #4      C5     5    1    1    0     114.773      4.224      0.000      0.000      0.070
 C10  C4 #4      H5     1    1    5    0     113.966      3.417      0.041      0.079      0.227
 H5   C4 #4      C10    5    1    1    0     113.966      3.417      0.000      0.000      0.070
 C4   C5 #5      C6     1    1    2    0     114.446      5.001      0.066      0.113      0.136
 C6   C5 #5      C4     2    1    1    0     114.446      5.001      0.026      0.064      0.197
 C4   C5 #5      C9     1    1   20    0     100.529     -8.130      0.066     -0.405      0.300
 C9   C5 #5      C4    20    1    1    0     100.529     -8.130      0.075     -0.458      0.300
 C4   C5 #5      CL1    1    1   12    0     111.015      2.336      0.066      0.068      0.176
 CL1  C5 #5      C4    12    1    1    0     111.015      2.336     -0.001     -0.002      0.386
 C6   C5 #5      C9     2    1   20    0     101.772     -5.676      0.026     -0.110      0.300
 C9   C5 #5      C6    20    1    2    0     101.772     -5.676      0.075     -0.320      0.300
 C6   C5 #5      CL1    2    1   12    0     114.012      4.602      0.026      0.089      0.300
 CL1  C5 #5      C6    12    1    2    0     114.012      4.602     -0.001     -0.004      0.500
 C9   C5 #5      CL1   20    1   12    0     114.016      5.411      0.075      0.305      0.300
 CL1  C5 #5      C9    12    1   20    0     114.016      5.411     -0.001     -0.005      0.500
 C5   C6 #6      C7     1    2    2    0     112.329     -9.812      0.026     -0.129      0.203
 C7   C6 #6      C5     2    2    1    0     112.329     -9.812      0.010     -0.050      0.207
 C5   C6 #6      CL2    1    2   12    0     121.264      5.921      0.026      0.115      0.300
 CL2  C6 #6      C5    12    2    1    0     121.264      5.921     -0.013     -0.098      0.500
 C7   C6 #6      CL2    2    2   12    0     125.959      5.827      0.010      0.043      0.300
 CL2  C6 #6      C7    12    2    2    0     125.959      5.827     -0.013     -0.097      0.500
 C6   C7 #7      C8     2    2   20    0     109.819     -7.965      0.010     -0.059      0.300
 C8   C7 #7      C6    20    2    2    0     109.819     -7.965      0.044     -0.261      0.300
 C6   C7 #7      CL3    2    2   12    0     125.200      5.068      0.010      0.038      0.300
 CL3  C7 #7      C6    12    2    2    0     125.200      5.068     -0.010     -0.061      0.500
 C8   C7 #7      CL3   20    2   12    0     124.678      4.115      0.044      0.135      0.300
 CL3  C7 #7      C8    12    2   20    0     124.678      4.115     -0.010     -0.050      0.500
 C1   C8 #8      C7    20   20    2    0     114.488      0.350      0.064      0.017      0.300
 C7   C8 #8      C1     2   20   20    0     114.488      0.350      0.044      0.011      0.300
 C1   C8 #8      C9    20   20   20    4      86.196     -4.098      0.064     -0.186      0.283
 C9   C8 #8      C1    20   20   20    4      86.196     -4.098      0.042     -0.123      0.283
 CL4  C8 #8      C1    12   20   20    0     115.341     -2.767      0.037     -0.081      0.310
 C7   C8 #8      C9     2   20   20    0     103.402    -10.736      0.044     -0.352      0.300
 C9   C8 #8      C7    20   20    2    0     103.402    -10.736      0.042     -0.343      0.300
 C7   C8 #8      CL4    2   20   12    0     115.240     -1.510      0.044     -0.050      0.300
 CL4  C8 #8      C7    12   20    2    0     115.240     -1.510      0.037     -0.071      0.500
 CL4  C8 #8      C9    12   20   20    0     118.429      0.321      0.037      0.009      0.310
 C2   C9 #9      C5    20   20    1    0     104.848     -8.465      0.021     -0.002      0.004
 C5   C9 #9      C2     1   20   20    0     104.848     -8.465      0.075     -0.285      0.179
 C2   C9 #9      C8    20   20   20    4      89.294     -1.000      0.021     -0.015      0.283
 C8   C9 #9      C2    20   20   20    4      89.294     -1.000      0.042     -0.030      0.283
 CL5  C9 #9      C2    12   20   20    0     118.649      0.541      0.019      0.008      0.310
 C5   C9 #9      C8     1   20   20    0     100.938    -12.375      0.075     -0.416      0.179
 C8   C9 #9      C5    20   20    1    0     100.938    -12.375      0.042     -0.005      0.004
 C5   C9 #9      CL5    1   20   12    0     118.400      3.627      0.075      0.204      0.300
 CL5  C9 #9      C5    12   20    1    0     118.400      3.627      0.019      0.087      0.500
 CL5  C9 #9      C8    12   20   20    0     119.773      1.665      0.019      0.025      0.310
 C1   C10 #10    C4    20    1    1    0     100.463     -8.196      0.036     -0.222      0.300
 C4   C10 #10    C1     1    1   20    0     100.463     -8.196      0.041     -0.252      0.300
 C1   C10 #10    CL6   20    1   12    0     111.159      2.554      0.036      0.069      0.300
 CL6  C10 #10    C1    12    1   20    0     111.159      2.554      0.007      0.021      0.500
 C1   C10 #10    H6    20    1    5    0     113.085      2.085      0.036      0.062      0.327
 H6   C10 #10    C1     5    1   20    0     113.085      2.085     -0.001      0.000      0.069
 C4   C10 #10    CL6    1    1   12    0     113.200      4.521      0.041      0.082      0.176
 CL6  C10 #10    C4    12    1    1    0     113.200      4.521      0.007      0.029      0.386
 C4   C10 #10    H6     1    1    5    0     113.747      3.198      0.041      0.074      0.227
 H6   C10 #10    C4     5    1    1    0     113.747      3.198     -0.001      0.000      0.070
 CL6  C10 #10    H6    12    1    5    0     105.408     -2.754      0.007     -0.017      0.380
 H6   C10 #10    CL6    5    1   12    0     105.408     -2.754     -0.001      0.000     -0.018

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.0766


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C5   C6   C7   CL2 #12        1  2  2 12        -6.188       0.017      0.020
 C5   C6   CL2  C7 #7          1  2 12  2         6.699       0.020      0.020
 C7   C6   CL2  C5 #5          2  2 12  1        -7.076       0.022      0.020
 C6   C7   C8   CL3 #13        2  2 20 12        -4.977       0.011      0.020
 C6   C7   CL3  C8 #8          2  2 12 20         5.732       0.014      0.020
 C8   C7   CL3  C6 #6         20  2 12  2        -5.696       0.014      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0979


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       20  20   1   1     5     -38.786     0.097   0.000   0.000   0.350
 C1   C2 #2      C3 #3      H3       20  20   1   5     0      80.505     0.094   0.000   0.000   0.361
 C1   C2 #2      C3 #3      H4       20  20   1   5     0    -157.465     0.112   0.000   0.000   0.361
 C1   C2 #2      C9 #9      C5       20  20  20   1     0      78.171    -0.070  -0.063  -0.064   0.140
 C1   C2 #2      C9 #9      C8       20  20  20  20     4     -22.959     0.000   0.000   0.000   0.000
 C1   C2 #2      C9 #9      CL5      20  20  20  12     0    -146.956     0.172   0.077   0.202   0.183
 C1   C8 #8      C7 #7      C6       20  20   2   2     0      71.091     0.000   0.000   0.000   0.000
 C1   C8 #8      C7 #7      CL3      20  20   2  12     0    -102.853     0.000   0.000   0.000   0.000
 C1   C8 #8      C9 #9      C2       20  20  20  20     4      22.697     0.000   0.000   0.000   0.000
 C1   C8 #8      C9 #9      C5       20  20  20   1     0     -82.292    -0.056  -0.063  -0.064   0.140
 C1   C8 #8      C9 #9      CL5      20  20  20  12     0     145.745     0.182   0.077   0.202   0.183
 C1   C10 #10    C4 #4      C3       20   1   1   1     5     -50.686    -0.228   0.200  -0.800   1.500
 C1   C10 #10    C4 #4      C5       20   1   1   1     0      55.658     0.004   0.000   0.000   0.300
 C1   C10 #10    C4 #4      H5       20   1   1   5     0    -175.312     0.004   0.000   0.000   0.300
 C2   C1 #1      C8 #8      C7       20  20  20   2     0    -125.354     0.196   0.000   0.000   0.200
 C2   C1 #1      C8 #8      C9       20  20  20  20     4     -22.354     0.000   0.000   0.000   0.000
 C2   C1 #1      C8 #8      CL4      20  20  20  12     0      97.411     0.358   0.077   0.202   0.183
 C2   C1 #1      C10 #10    C4       20  20   1   1     5      24.428     0.225   0.000   0.000   0.350
 C2   C1 #1      C10 #10    CL6      20  20   1  12     0     -95.641     0.226   0.000   0.000   0.350
 C2   C1 #1      C10 #10    H6       20  20   1   5     0     146.021     0.218   0.000   0.000   0.361
 C2   C3 #3      C4 #4      C5       20   1   1   1     5     -57.017    -0.399   0.200  -0.800   1.500
 C2   C3 #3      C4 #4      C10      20   1   1   1     5      54.583    -0.343   0.200  -0.800   1.500
 C2   C3 #3      C4 #4      H5       20   1   1   5     0     178.308     0.001   0.000   0.000   0.300
 C2   C9 #9      C5 #5      C4       20  20   1   1     5      -5.955     0.342   0.000   0.000   0.350
 C2   C9 #9      C5 #5      C6       20  20   1   2     0    -123.905     0.346   0.000   0.000   0.350
 C2   C9 #9      C5 #5      CL1      20  20   1  12     0     112.871     0.338   0.000   0.000   0.350
 C2   C9 #9      C8 #8      C7       20  20  20   2     0     136.977     0.163   0.000   0.000   0.200
 C2   C9 #9      C8 #8      CL4      20  20  20  12     0     -94.160     0.348   0.077   0.202   0.183
 C3   C2 #2      C1 #1      C8        1  20  20  20     0     125.173     0.081  -0.063  -0.064   0.140
 C3   C2 #2      C1 #1      C10       1  20  20   1     5       9.295     0.222   0.000   0.000   0.236
 C3   C2 #2      C1 #1      H1        1  20  20   5     0    -118.118     0.427   0.067   0.081   0.347
 C3   C2 #2      C9 #9      C5        1  20  20   1     5     -29.361     0.122   0.000   0.000   0.236
 C3   C2 #2      C9 #9      C8        1  20  20  20     0    -130.491     0.082  -0.063  -0.064   0.140
 C3   C2 #2      C9 #9      CL5       1  20  20  12     0     105.512     0.173   0.000   0.000   0.200
 C3   C4 #4      C5 #5      C6        1   1   1   2     0     147.185     0.440  -0.295   0.438   0.584
 C3   C4 #4      C5 #5      C9        1   1   1  20     5      38.978     0.271   0.200  -0.800   1.500
 C3   C4 #4      C5 #5      CL1       1   1   1  12     0     -82.010     0.208  -0.678   0.417   0.624
 C3   C4 #4      C10 #10    CL6       1   1   1  12     0      67.903    -0.082  -0.678   0.417   0.624
 C3   C4 #4      C10 #10    H6        1   1   1   5     0    -171.808     0.002   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      C9        1   1  20  20     5      52.733     0.013   0.000   0.000   0.350
 C4   C3 #3      C2 #2      H2        1   1  20   5     0    -175.229     0.005   0.000   0.000   0.350
 C4   C5 #5      C6 #6      C7        1   1   2   2     0     -86.070    -0.242  -0.494   0.274  -0.630
 C4   C5 #5      C6 #6      CL2       1   1   2  12     0      86.685     0.000   0.000   0.000   0.000
 C4   C5 #5      C9 #9      C8        1   1  20  20     0      86.237     0.141   0.000   0.000   0.350
 C4   C5 #5      C9 #9      CL5       1   1  20  12     0    -140.964     0.255   0.000   0.000   0.350
 C4   C10 #10    C1 #1      C8        1   1  20  20     0     -69.330     0.020   0.000   0.000   0.350
 C4   C10 #10    C1 #1      H1        1   1  20   5     0     152.669     0.151   0.000   0.000   0.350
 C5   C4 #4      C3 #3      H3        1   1   1   5     0    -174.767     0.001   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H4        1   1   1   5     0      60.646    -0.002   0.639  -0.630   0.264
 C5   C4 #4      C10 #10    CL6       1   1   1  12     0     174.247     0.017  -0.678   0.417   0.624
 C5   C4 #4      C10 #10    H6        1   1   1   5     0     -65.464    -0.064   0.639  -0.630   0.264
 C5   C6 #6      C7 #7      C8        1   2   2  20     5      -0.530     0.001   0.000  12.000   0.000
 C5   C6 #6      C7 #7      CL3       1   2   2  12     0     173.376     0.160   0.000  12.000   0.000
 C5   C9 #9      C2 #2      H2        1  20  20   5     0    -163.018     0.073   0.067   0.081   0.347
 C5   C9 #9      C8 #8      C7        1  20  20   2     5      31.988     0.106   0.000   0.000   0.236
 C5   C9 #9      C8 #8      CL4       1  20  20  12     0     160.851     0.046   0.000   0.000   0.200
 C6   C5 #5      C4 #4      C10       2   1   1   1     0      40.788     0.063  -0.295   0.438   0.584
 C6   C5 #5      C4 #4      H5        2   1   1   5     0     -87.786    -0.180   0.321  -0.411   0.144
 C6   C5 #5      C9 #9      C8        2   1  20  20     5     -31.712     0.159   0.000   0.000   0.350
 C6   C5 #5      C9 #9      CL5       2   1  20  12     0     101.087     0.271   0.000   0.000   0.350
 C6   C7 #7      C8 #8      C9        2   2  20  20     0     -20.833     0.000   0.000   0.000   0.000
 C6   C7 #7      C8 #8      CL4       2   2  20  12     0    -151.630     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      C9        2   2   1  20     5      21.374    -0.467   0.000   0.000  -0.650
 C7   C6 #6      C5 #5      CL1       2   2   1  12     0     144.602    -0.416   0.000   0.000  -0.650
 C7   C8 #8      C1 #1      C10       2  20  20   1     0     -22.005     0.141   0.000   0.000   0.200
 C7   C8 #8      C1 #1      H1        2  20  20   5     0     116.222     0.198   0.000   0.000   0.200
 C7   C8 #8      C9 #9      CL5       2  20  20  12     0     -99.974     0.150   0.000   0.000   0.200
 C8   C1 #1      C2 #2      C9       20  20  20  20     4      22.651     0.000   0.000   0.000   0.000
 C8   C1 #1      C2 #2      H2       20  20  20   5     0     -96.713     0.181  -0.057   0.000   0.307
 C8   C1 #1      C10 #10    CL6      20  20   1  12     0     170.601     0.021   0.000   0.000   0.350
 C8   C1 #1      C10 #10    H6       20  20   1   5     0      52.263     0.015   0.000   0.000   0.361
 C8   C7 #7      C6 #6      CL2      20   2   2  12     0    -172.877     0.185   0.000  12.000   0.000
 C8   C9 #9      C2 #2      H2       20  20  20   5     0      95.852     0.174  -0.057   0.000   0.307
 C8   C9 #9      C5 #5      CL1      20  20   1  12     0    -154.937     0.130   0.000   0.000   0.350
 C9   C2 #2      C1 #1      C10      20  20  20   1     0     -93.227    -0.012  -0.063  -0.064   0.140
 C9   C2 #2      C1 #1      H1       20  20  20   5     0     139.361     0.228  -0.057   0.000   0.307
 C9   C2 #2      C3 #3      H3       20  20   1   5     0     172.024     0.016   0.000   0.000   0.361
 C9   C2 #2      C3 #3      H4       20  20   1   5     0     -65.946     0.009   0.000   0.000   0.361
 C9   C5 #5      C4 #4      C10      20   1   1   1     0     -67.418     0.011   0.000   0.000   0.300
 C9   C5 #5      C4 #4      H5       20   1   1   5     0     164.007     0.050   0.000   0.000   0.300
 C9   C5 #5      C6 #6      CL2      20   1   2  12     0    -165.870     0.000   0.000   0.000   0.000
 C9   C8 #8      C1 #1      C10      20  20  20   1     0      80.996    -0.061  -0.063  -0.064   0.140
 C9   C8 #8      C1 #1      H1       20  20  20   5     0    -140.777     0.218  -0.057   0.000   0.307
 C9   C8 #8      C7 #7      CL3      20  20   2  12     0     165.223     0.000   0.000   0.000   0.000
 C10  C1 #1      C2 #2      H2        1  20  20   5     0     147.409     0.226   0.067   0.081   0.347
 C10  C1 #1      C8 #8      CL4       1  20  20  12     0    -159.240     0.053   0.000   0.000   0.200
 C10  C4 #4      C3 #3      H3        1   1   1   5     0     -63.168    -0.036   0.639  -0.630   0.264
 C10  C4 #4      C3 #3      H4        1   1   1   5     0     172.246     0.002   0.639  -0.630   0.264
 C10  C4 #4      C5 #5      CL1       1   1   1  12     0     171.593     0.035  -0.678   0.417   0.624
 CL1  C5 #5      C4 #4      H5       12   1   1   5     0      43.019     0.380   0.678  -0.602   0.398
 CL1  C5 #5      C6 #6      CL2      12   1   2  12     0     -42.643     0.000   0.000   0.000   0.000
 CL1  C5 #5      C9 #9      CL5      12   1  20  12     0     -22.138     0.245   0.000   0.000   0.350
 CL2  C6 #6      C7 #7      CL3      12   2   2  12     0       1.029     0.004   0.000  12.000   0.000
 CL3  C7 #7      C8 #8      CL4      12   2  20  12     0      34.426     0.000   0.000   0.000   0.000
 CL4  C8 #8      C1 #1      H1       12  20  20   5     0     -21.013     0.215  -0.072  -0.269   0.439
 CL4  C8 #8      C9 #9      CL5      12  20  20  12     0      28.888     0.106   0.000   0.000   0.200
 CL5  C9 #9      C2 #2      H2       12  20  20   5     0     -28.144     0.113  -0.072  -0.269   0.439
 CL6  C10 #10    C1 #1      H1       12   1  20   5     0      32.599     0.151   0.000   0.000   0.350
 CL6  C10 #10    C4 #4      H5       12   1   1   5     0     -56.724     0.107   0.678  -0.602   0.398
 H1   C1 #1      C2 #2      H2        5  20  20   5     0      19.997     0.318   0.000   0.000   0.424
 H1   C1 #1      C10 #10    H6        5  20   1   5     0     -85.739     0.134   0.000   0.000   0.344
 H2   C2 #2      C3 #3      H3        5  20   1   5     0     -55.939     0.004   0.000   0.000   0.344
 H2   C2 #2      C3 #3      H4        5  20   1   5     0      66.091     0.009   0.000   0.000   0.344
 H3   C3 #3      C4 #4      H5        5   1   1   5     0      60.557    -0.839   0.284  -1.386   0.314
 H4   C3 #3      C4 #4      H5        5   1   1   5     0     -64.029    -0.913   0.284  -1.386   0.314
 H5   C4 #4      C10 #10    H6        5   1   1   5     0      63.566    -0.903   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.4514


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.690    22.595    66.734   -44.139    -8.905     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C1 #1       2.714    2.828    4.326   -1.498    0.000  3.938  0.068 
 C6 #6      C1 #1       3.063    1.006    1.850   -0.845    0.000  4.075  0.067 
 C6 #6      C2 #2       3.477    0.092    0.466   -0.374    0.000  4.075  0.067 
 C6 #6      C3 #3       3.729   -0.035    0.202   -0.237    0.000  4.075  0.067 
 C7 #7      C2 #2       3.387    0.187    0.630   -0.443    0.000  4.075  0.067 
 C7 #7      C3 #3       4.122   -0.066    0.057   -0.123    0.000  4.075  0.067 
 C7 #7      C4 #4       3.237    0.446    1.039   -0.593    0.000  4.075  0.067 
 C8 #8      C3 #3       3.341    0.112    0.507   -0.395    0.000  3.938  0.068 
 C8 #8      C4 #4       3.023    0.769    1.522   -0.753    0.000  3.938  0.068 
 C10 #10    C6 #6       2.862    2.267    3.569   -1.302    0.045  4.075  0.067 
 C10 #10    C7 #7       2.931    1.736    2.855   -1.120    0.581  4.075  0.067 
 C10 #10    C9 #9       2.887    1.410    2.420   -1.010    7.132  3.938  0.068 
 CL1 #11    C1 #1       4.401   -0.108    0.041   -0.149    0.000  4.017  0.136 
 CL1 #11    C2 #2       3.743   -0.100    0.331   -0.431    0.000  4.017  0.136 
 CL1 #11    C3 #3       3.262    0.614    1.664   -1.050    0.000  4.017  0.136 
 CL1 #11    C7 #7       3.866   -0.103    0.325   -0.428   -0.443  4.142  0.136 
 CL1 #11    C8 #8       4.032   -0.136    0.130   -0.265   -7.184  4.017  0.136 
 CL1 #11    C10 #10     4.121   -0.132    0.098   -0.230   -5.022  4.017  0.136 
 CL2 #12    C1 #1       4.597   -0.089    0.023   -0.112    0.000  4.017  0.136 
 CL2 #12    C4 #4       3.635   -0.048    0.473   -0.522    0.000  4.017  0.136 
 CL2 #12    C8 #8       3.997   -0.136    0.145   -0.281   -3.498  4.017  0.136 
 CL2 #12    C9 #9       4.033   -0.136    0.129   -0.265   -2.476  4.017  0.136 
 CL2 #12    C10 #10     3.987   -0.136    0.150   -0.286   -3.340  4.017  0.136 
 CL2 #12    CL1 #11     3.313    1.306    3.472   -2.166    3.007  4.089  0.276 
 CL3 #13    C1 #1       3.852   -0.126    0.231   -0.357    0.000  4.017  0.136 
 CL3 #13    C4 #4       4.762   -0.074    0.015   -0.089    0.000  4.017  0.136 
 CL3 #13    C5 #5       4.024   -0.136    0.133   -0.269   -3.665  4.017  0.136 
 CL3 #13    C9 #9       4.068   -0.135    0.115   -0.250   -2.455  4.017  0.136 
 CL3 #13    C10 #10     4.128   -0.132    0.096   -0.227   -3.227  4.017  0.136 
 CL3 #13    CL2 #12     3.331    1.177    3.268   -2.091    1.444  4.089  0.276 
 CL4 #14    C2 #2       3.314    0.449    1.398   -0.949    0.000  4.017  0.136 
 CL4 #14    C3 #3       4.755   -0.075    0.015   -0.090    0.000  4.017  0.136 
 CL4 #14    C4 #4       4.747   -0.075    0.015   -0.091    0.000  4.017  0.136 
 CL4 #14    C5 #5       4.108   -0.133    0.102   -0.235   -7.438  4.017  0.136 
 CL4 #14    C6 #6       3.904   -0.113    0.288   -0.401   -0.033  4.142  0.136 
 CL4 #14    C10 #10     4.228   -0.124    0.070   -0.194   -4.897  4.017  0.136 
 CL4 #14    CL3 #13     3.371    0.922    2.857   -1.935    2.955  4.089  0.276 
 CL5 #15    C1 #1       3.793   -0.115    0.280   -0.395    0.000  4.017  0.136 
 CL5 #15    C3 #3       3.648   -0.056    0.453   -0.510    0.000  4.017  0.136 
 CL5 #15    C4 #4       3.987   -0.136    0.149   -0.285    0.000  4.017  0.136 
 CL5 #15    C6 #6       3.596    0.095    0.780   -0.685   -0.036  4.142  0.136 
 CL5 #15    C7 #7       3.622    0.063    0.717   -0.654   -0.472  4.142  0.136 
 CL5 #15    C10 #10     4.651   -0.084    0.020   -0.104   -5.940  4.017  0.136 
 CL5 #15    CL1 #11     3.201    2.335    5.036   -2.702    6.442  4.089  0.276 
 CL5 #15    CL2 #12     5.035   -0.122    0.018   -0.140    2.651  4.089  0.276 
 CL5 #15    CL3 #13     5.080   -0.116    0.016   -0.132    2.628  4.089  0.276 
 CL5 #15    CL4 #14     3.389    0.824    2.696   -1.872    6.091  4.089  0.276 
 CL6 #16    C2 #2       3.468    0.122    0.830   -0.708    0.000  4.017  0.136 
 CL6 #16    C3 #3       3.104    1.400    2.847   -1.447    0.000  4.017  0.136 
 CL6 #16    C5 #5       4.159   -0.130    0.087   -0.216   -7.347  4.017  0.136 
 CL6 #16    C6 #6       4.611   -0.101    0.034   -0.135   -0.037  4.142  0.136 
 CL6 #16    C7 #7       4.644   -0.098    0.031   -0.129   -0.492  4.142  0.136 
 CL6 #16    C8 #8       4.212   -0.126    0.074   -0.199   -6.880  4.017  0.136 
 CL6 #16    C9 #9       4.426   -0.105    0.038   -0.144   -6.239  4.017  0.136 
 H1 #17     C3 #3       3.281   -0.013    0.089   -0.103    0.000  3.599  0.028 
 H1 #17     C4 #4       3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H1 #17     C5 #5       3.807   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H1 #17     C6 #6       4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H1 #17     C7 #7       3.351    0.004    0.114   -0.110    0.000  3.793  0.025 
 H1 #17     C9 #9       3.103    0.027    0.174   -0.147    0.000  3.599  0.028 
 H1 #17     CL4 #14     2.919    0.416    0.917   -0.500    0.000  3.713  0.053 
 H1 #17     CL6 #16     2.827    0.668    1.282   -0.614    0.000  3.713  0.053 
 H2 #18     C4 #4       3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H2 #18     C5 #5       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H2 #18     C8 #8       2.796    0.267    0.555   -0.288    0.000  3.599  0.028 
 H2 #18     C10 #10     3.385   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H2 #18     CL4 #14     3.354   -0.017    0.187   -0.204    0.000  3.713  0.053 
 H2 #18     CL5 #15     3.012    0.243    0.652   -0.409    0.000  3.713  0.053 
 H2 #18     CL6 #16     4.134   -0.039    0.013   -0.052    0.000  3.713  0.053 
 H2 #18     H1 #17      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H3 #19     C1 #1       2.932    0.119    0.332   -0.212    0.000  3.599  0.028 
 H3 #19     C5 #5       3.425   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H3 #19     C9 #9       3.393   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H3 #19     C10 #10     2.686    0.466    0.839   -0.373    0.000  3.599  0.028 
 H3 #19     CL6 #16     2.701    1.202    2.026   -0.824    0.000  3.713  0.053 
 H3 #19     H2 #18      2.650   -0.002    0.089   -0.091    0.000  2.970  0.022 
 H4 #20     C1 #1       3.451   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H4 #20     C5 #5       2.669    0.505    0.893   -0.388    0.000  3.599  0.028 
 H4 #20     C9 #9       2.695    0.446    0.812   -0.365    0.000  3.599  0.028 
 H4 #20     C10 #10     3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H4 #20     CL1 #11     2.891    0.483    1.016   -0.532    0.000  3.713  0.053 
 H4 #20     CL5 #15     3.456   -0.038    0.129   -0.168    0.000  3.713  0.053 
 H4 #20     CL6 #16     4.134   -0.039    0.013   -0.052    0.000  3.713  0.053 
 H4 #20     H2 #18      2.708   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H5 #21     C1 #1       3.387   -0.023    0.060   -0.084    0.000  3.599  0.028 
 H5 #21     C2 #2       3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H5 #21     C6 #6       3.133    0.079    0.249   -0.170    0.000  3.793  0.025 
 H5 #21     C7 #7       4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H5 #21     C9 #9       3.426   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H5 #21     CL1 #11     2.905    0.450    0.966   -0.516    0.000  3.713  0.053 
 H5 #21     CL2 #12     3.691   -0.053    0.057   -0.109    0.000  3.713  0.053 
 H5 #21     CL6 #16     3.023    0.227    0.627   -0.400    0.000  3.713  0.053 
 H5 #21     H3 #19      2.652   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H5 #21     H4 #20      2.664   -0.004    0.083   -0.088    0.000  2.970  0.022 
 H6 #22     C2 #2       3.361   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H6 #22     C3 #3       3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H6 #22     C5 #5       2.856    0.192    0.444   -0.252    0.000  3.599  0.028 
 H6 #22     C6 #6       2.618    1.011    1.549   -0.538    0.000  3.793  0.025 
 H6 #22     C7 #7       2.644    0.908    1.412   -0.504    0.000  3.793  0.025 
 H6 #22     C8 #8       2.892    0.154    0.386   -0.232    0.000  3.599  0.028 
 H6 #22     C9 #9       3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H6 #22     CL2 #12     3.427   -0.034    0.144   -0.177    0.000  3.713  0.053 
 H6 #22     CL3 #13     3.496   -0.043    0.112   -0.156    0.000  3.713  0.053 
 H6 #22     H1 #17      2.789   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H6 #22     H5 #21      2.651   -0.002    0.089   -0.091    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KICLAJ

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S           5
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           6
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    O2 #3         6    O3 #4         6
 O4 #5         6    O5 #6         6    O6 #7         6    C1 #8         1
 C2 #9         1    C3 #10        1    C4 #11        1    C5 #12        1
 C6 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17       21    H5 #18       71    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OP     O2 #3       OPO2   O3 #4       OR  
 O4 #5       OPO2   O5 #6       OR     O6 #7       OR     C1 #8       CR  
 C2 #9       CR     C3 #10      CR     C4 #11      CR     C5 #12      CR  
 C6 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HOR    H5 #18      HP     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.279    O1 #2     -0.700    O2 #3     -0.551    O3 #4     -0.680
 O4 #5     -0.551    O5 #6     -0.560    O6 #7     -0.560    C1 #8      0.560
 C2 #9      0.280    C3 #10     0.280    C4 #11     0.280    C5 #12     0.280
 C6 #13     0.280    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.400    H5 #18    -0.036    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    O5 #6      0.000    O6 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      3.16372
 
 Bond Stretching          1.26323
 Angle Bending            5.79793
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.42211
 Bond Torsion
     Rotatable Bonds      2.35756
     Ring Bonds           9.41833
     Total Torsion       11.77589
 Nonbonded
     vdW Repulsion       43.41481
     vdW Attraction     -26.27338
     Net vdW             17.14143
 Electrostatic          -33.23687
 
     RMS gradient =  5.74E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.503    1.510   -0.007     0.032     8.296
 P1 #1      O2 #3         25    6     0      1.624    1.630   -0.006     0.014     5.243
 P1 #1      O4 #5         25    6     0      1.620    1.630   -0.010     0.035     5.243
 P1 #1      H5 #18        25   71     0      1.409    1.411   -0.002     0.001     3.001
 O2 #3      C2 #9          6    1     0      1.430    1.418    0.012     0.051     5.047
 O3 #4      C3 #10         6    1     0      1.434    1.418    0.016     0.095     5.047
 O3 #4      H4 #17         6   21     0      0.976    0.972    0.004     0.008     7.794
 O4 #5      C4 #11         6    1     0      1.429    1.418    0.011     0.045     5.047
 O5 #6      C1 #8          6    1     0      1.430    1.418    0.012     0.054     5.047
 O5 #6      C5 #12         6    1     0      1.432    1.418    0.014     0.069     5.047
 O6 #7      C1 #8          6    1     0      1.430    1.418    0.012     0.054     5.047
 O6 #7      C6 #13         6    1     0      1.423    1.418    0.005     0.011     5.047
 C1 #8      C2 #9          1    1     0      1.543    1.508    0.035     0.354     4.258
 C1 #8      H1 #14         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #9      C3 #10         1    1     0      1.530    1.508    0.022     0.138     4.258
 C2 #9      H2 #15         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #10     C4 #11         1    1     0      1.530    1.508    0.022     0.143     4.258
 C3 #10     H3 #16         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #11     C5 #12         1    1     0      1.530    1.508    0.022     0.144     4.258
 C4 #11     H6 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #12     H7 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #12     H8 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #13     H9 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #13     H10 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #13     H11 #24        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.2632


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25    6    0     110.814    109.688      1.126      0.041      1.501
 O1   P1 #1      O4    32   25    6    0     111.299    109.688      1.611      0.084      1.501
 O1   P1 #1      H5    32   25   71    0     122.444    117.733      4.711      0.302      0.642
 O2   P1 #1      O4     6   25    6    0     100.944     99.311      1.633      0.102      1.769
 O2   P1 #1      H5     6   25   71    0     104.436    100.242      4.194      0.316      0.844
 O4   P1 #1      H5     6   25   71    0     104.589    100.242      4.347      0.339      0.844
 P1   O2 #3      C2    25    6    1    0     118.680    115.581      3.099      0.226      1.095
 C3   O3 #4      H4     1    6   21    0     107.465    106.503      0.962      0.016      0.793
 P1   O4 #5      C4    25    6    1    0     118.590    115.581      3.009      0.213      1.095
 C1   O5 #6      C5     1    6    1    0     114.390    106.926      7.464      1.386      1.197
 C1   O6 #7      C6     1    6    1    0     111.617    106.926      4.691      0.559      1.197
 O5   C1 #8      O6     6    1    6    0     111.154    111.368     -0.214      0.001      1.156
 O5   C1 #8      C2     6    1    1    0     111.898    108.133      3.765      0.300      0.992
 O5   C1 #8      H1     6    1    5    0     106.953    108.577     -1.624      0.046      0.781
 O6   C1 #8      C2     6    1    1    0     108.821    108.133      0.688      0.010      0.992
 O6   C1 #8      H1     6    1    5    0     109.531    108.577      0.954      0.015      0.781
 C2   C1 #8      H1     1    1    5    0     108.417    110.549     -2.132      0.064      0.636
 O2   C2 #9      C1     6    1    1    0     109.231    108.133      1.098      0.026      0.992
 O2   C2 #9      C3     6    1    1    0     111.860    108.133      3.727      0.294      0.992
 O2   C2 #9      H2     6    1    5    0     107.150    108.577     -1.427      0.035      0.781
 C1   C2 #9      C3     1    1    1    0     108.653    109.608     -0.955      0.017      0.851
 C1   C2 #9      H2     1    1    5    0     110.538    110.549     -0.011      0.000      0.636
 C3   C2 #9      H2     1    1    5    0     109.411    110.549     -1.138      0.018      0.636
 O3   C3 #10     C2     6    1    1    0     110.511    108.133      2.378      0.121      0.992
 O3   C3 #10     C4     6    1    1    0     109.948    108.133      1.815      0.071      0.992
 O3   C3 #10     H3     6    1    5    0     107.243    108.577     -1.334      0.031      0.781
 C2   C3 #10     C4     1    1    1    0     107.058    109.608     -2.550      0.123      0.851
 C2   C3 #10     H3     1    1    5    0     111.742    110.549      1.193      0.020      0.636
 C4   C3 #10     H3     1    1    5    0     110.359    110.549     -0.190      0.001      0.636
 O4   C4 #11     C3     6    1    1    0     112.193    108.133      4.060      0.348      0.992
 O4   C4 #11     C5     6    1    1    0     107.461    108.133     -0.672      0.010      0.992
 O4   C4 #11     H6     6    1    5    0     107.205    108.577     -1.372      0.033      0.781
 C3   C4 #11     C5     1    1    1    0     108.378    109.608     -1.230      0.028      0.851
 C3   C4 #11     H6     1    1    5    0     110.658    110.549      0.109      0.000      0.636
 C5   C4 #11     H6     1    1    5    0     110.918    110.549      0.369      0.002      0.636
 O5   C5 #12     C4     6    1    1    0     111.953    108.133      3.820      0.309      0.992
 O5   C5 #12     H7     6    1    5    0     109.092    108.577      0.515      0.005      0.781
 O5   C5 #12     H8     6    1    5    0     106.530    108.577     -2.047      0.073      0.781
 C4   C5 #12     H7     1    1    5    0     111.265    110.549      0.716      0.007      0.636
 C4   C5 #12     H8     1    1    5    0     110.000    110.549     -0.549      0.004      0.636
 H7   C5 #12     H8     5    1    5    0     107.807    108.836     -1.029      0.012      0.516
 O6   C6 #13     H9     6    1    5    0     108.140    108.577     -0.437      0.003      0.781
 O6   C6 #13     H10    6    1    5    0     110.903    108.577      2.326      0.091      0.781
 O6   C6 #13     H11    6    1    5    0     110.589    108.577      2.012      0.068      0.781
 H9   C6 #13     H10    5    1    5    0     108.386    108.836     -0.450      0.002      0.516
 H9   C6 #13     H11    5    1    5    0     108.459    108.836     -0.377      0.002      0.516
 H10  C6 #13     H11    5    1    5    0     110.277    108.836      1.441      0.023      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.7979


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25    6    0     110.814      1.126     -0.007     -0.006      0.300
 O2   P1 #1      O1     6   25   32    0     110.814      1.126     -0.006     -0.005      0.300
 O1   P1 #1      O4    32   25    6    0     111.299      1.611     -0.007     -0.009      0.300
 O4   P1 #1      O1     6   25   32    0     111.299      1.611     -0.010     -0.012      0.300
 O1   P1 #1      H5    32   25   71    0     122.444      4.711     -0.007     -0.013      0.150
 O2   P1 #1      O4     6   25    6    0     100.944      1.633     -0.006     -0.007      0.300
 O4   P1 #1      O2     6   25    6    0     100.944      1.633     -0.010     -0.012      0.300
 O2   P1 #1      H5     6   25   71    0     104.436      4.194     -0.006     -0.009      0.150
 O4   P1 #1      H5     6   25   71    0     104.589      4.347     -0.010     -0.016      0.150
 P1   O2 #3      C2    25    6    1    0     118.680      3.099     -0.006     -0.023      0.500
 C2   O2 #3      P1     1    6   25    0     118.680      3.099      0.012      0.028      0.300
 C3   O3 #4      H4     1    6   21    0     107.465      0.962      0.016      0.010      0.256
 H4   O3 #4      C3    21    6    1    0     107.465      0.962      0.004      0.001      0.143
 P1   O4 #5      C4    25    6    1    0     118.590      3.009     -0.010     -0.036      0.500
 C4   O4 #5      P1     1    6   25    0     118.590      3.009      0.011      0.025      0.300
 C1   O5 #6      C5     1    6    1    0     114.390      7.464      0.012      0.071      0.309
 C5   O5 #6      C1     1    6    1    0     114.390      7.464      0.014      0.081      0.309
 C1   O6 #7      C6     1    6    1    0     111.617      4.691      0.012      0.045      0.309
 C6   O6 #7      C1     1    6    1    0     111.617      4.691      0.005      0.020      0.309
 O5   C1 #8      O6     6    1    6    0     111.154     -0.214      0.012     -0.002      0.320
 O6   C1 #8      O5     6    1    6    0     111.154     -0.214      0.012     -0.002      0.320
 O5   C1 #8      C2     6    1    1    0     111.898      3.765      0.012      0.048      0.417
 C2   C1 #8      O5     1    1    6    0     111.898      3.765      0.035      0.058      0.173
 O5   C1 #8      H1     6    1    5    0     106.953     -1.624      0.012     -0.022      0.436
 H1   C1 #8      O5     5    1    6    0     106.953     -1.624      0.004      0.000      0.013
 O6   C1 #8      C2     6    1    1    0     108.821      0.688      0.012      0.009      0.417
 C2   C1 #8      O6     1    1    6    0     108.821      0.688      0.035      0.011      0.173
 O6   C1 #8      H1     6    1    5    0     109.531      0.954      0.012      0.013      0.436
 H1   C1 #8      O6     5    1    6    0     109.531      0.954      0.004      0.000      0.013
 C2   C1 #8      H1     1    1    5    0     108.417     -2.132      0.035     -0.043      0.227
 H1   C1 #8      C2     5    1    1    0     108.417     -2.132      0.004     -0.001      0.070
 O2   C2 #9      C1     6    1    1    0     109.231      1.098      0.012      0.014      0.417
 C1   C2 #9      O2     1    1    6    0     109.231      1.098      0.035      0.017      0.173
 O2   C2 #9      C3     6    1    1    0     111.860      3.727      0.012      0.047      0.417
 C3   C2 #9      O2     1    1    6    0     111.860      3.727      0.022      0.035      0.173
 O2   C2 #9      H2     6    1    5    0     107.150     -1.427      0.012     -0.019      0.436
 H2   C2 #9      O2     5    1    6    0     107.150     -1.427      0.003      0.000      0.013
 C1   C2 #9      C3     1    1    1    0     108.653     -0.955      0.035     -0.017      0.206
 C3   C2 #9      C1     1    1    1    0     108.653     -0.955      0.022     -0.011      0.206
 C1   C2 #9      H2     1    1    5    0     110.538     -0.011      0.035      0.000      0.227
 H2   C2 #9      C1     5    1    1    0     110.538     -0.011      0.003      0.000      0.070
 C3   C2 #9      H2     1    1    5    0     109.411     -1.138      0.022     -0.014      0.227
 H2   C2 #9      C3     5    1    1    0     109.411     -1.138      0.003     -0.001      0.070
 O3   C3 #10     C2     6    1    1    0     110.511      2.378      0.016      0.041      0.417
 C2   C3 #10     O3     1    1    6    0     110.511      2.378      0.022      0.022      0.173
 O3   C3 #10     C4     6    1    1    0     109.948      1.815      0.016      0.031      0.417
 C4   C3 #10     O3     1    1    6    0     109.948      1.815      0.022      0.017      0.173
 O3   C3 #10     H3     6    1    5    0     107.243     -1.334      0.016     -0.024      0.436
 H3   C3 #10     O3     5    1    6    0     107.243     -1.334      0.003      0.000      0.013
 C2   C3 #10     C4     1    1    1    0     107.058     -2.550      0.022     -0.029      0.206
 C4   C3 #10     C2     1    1    1    0     107.058     -2.550      0.022     -0.029      0.206
 C2   C3 #10     H3     1    1    5    0     111.742      1.193      0.022      0.015      0.227
 H3   C3 #10     C2     5    1    1    0     111.742      1.193      0.003      0.001      0.070
 C4   C3 #10     H3     1    1    5    0     110.359     -0.190      0.022     -0.002      0.227
 H3   C3 #10     C4     5    1    1    0     110.359     -0.190      0.003      0.000      0.070
 O4   C4 #11     C3     6    1    1    0     112.193      4.060      0.011      0.048      0.417
 C3   C4 #11     O4     1    1    6    0     112.193      4.060      0.022      0.039      0.173
 O4   C4 #11     C5     6    1    1    0     107.461     -0.672      0.011     -0.008      0.417
 C5   C4 #11     O4     1    1    6    0     107.461     -0.672      0.022     -0.006      0.173
 O4   C4 #11     H6     6    1    5    0     107.205     -1.372      0.011     -0.017      0.436
 H6   C4 #11     O4     5    1    6    0     107.205     -1.372      0.002      0.000      0.013
 C3   C4 #11     C5     1    1    1    0     108.378     -1.230      0.022     -0.014      0.206
 C5   C4 #11     C3     1    1    1    0     108.378     -1.230      0.022     -0.014      0.206
 C3   C4 #11     H6     1    1    5    0     110.658      0.109      0.022      0.001      0.227
 H6   C4 #11     C3     5    1    1    0     110.658      0.109      0.002      0.000      0.070
 C5   C4 #11     H6     1    1    5    0     110.918      0.369      0.022      0.005      0.227
 H6   C4 #11     C5     5    1    1    0     110.918      0.369      0.002      0.000      0.070
 O5   C5 #12     C4     6    1    1    0     111.953      3.820      0.014      0.056      0.417
 C4   C5 #12     O5     1    1    6    0     111.953      3.820      0.022      0.037      0.173
 O5   C5 #12     H7     6    1    5    0     109.092      0.515      0.014      0.008      0.436
 H7   C5 #12     O5     5    1    6    0     109.092      0.515      0.003      0.000      0.013
 O5   C5 #12     H8     6    1    5    0     106.530     -2.047      0.014     -0.031      0.436
 H8   C5 #12     O5     5    1    6    0     106.530     -2.047      0.002      0.000      0.013
 C4   C5 #12     H7     1    1    5    0     111.265      0.716      0.022      0.009      0.227
 H7   C5 #12     C4     5    1    1    0     111.265      0.716      0.003      0.000      0.070
 C4   C5 #12     H8     1    1    5    0     110.000     -0.549      0.022     -0.007      0.227
 H8   C5 #12     C4     5    1    1    0     110.000     -0.549      0.002      0.000      0.070
 H7   C5 #12     H8     5    1    5    0     107.807     -1.029      0.003     -0.001      0.115
 H8   C5 #12     H7     5    1    5    0     107.807     -1.029      0.002     -0.001      0.115
 O6   C6 #13     H9     6    1    5    0     108.140     -0.437      0.005     -0.003      0.436
 H9   C6 #13     O6     5    1    6    0     108.140     -0.437      0.000      0.000      0.013
 O6   C6 #13     H10    6    1    5    0     110.903      2.326      0.005      0.014      0.436
 H10  C6 #13     O6     5    1    6    0     110.903      2.326      0.001      0.000      0.013
 O6   C6 #13     H11    6    1    5    0     110.589      2.012      0.005      0.012      0.436
 H11  C6 #13     O6     5    1    6    0     110.589      2.012      0.001      0.000      0.013
 H9   C6 #13     H10    5    1    5    0     108.386     -0.450      0.000      0.000      0.115
 H10  C6 #13     H9     5    1    5    0     108.386     -0.450      0.001      0.000      0.115
 H9   C6 #13     H11    5    1    5    0     108.459     -0.377      0.000      0.000      0.115
 H11  C6 #13     H9     5    1    5    0     108.459     -0.377      0.001      0.000      0.115
 H10  C6 #13     H11    5    1    5    0     110.277      1.441      0.001      0.000      0.115
 H11  C6 #13     H10    5    1    5    0     110.277      1.441      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4221


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O2 #3      C2 #9      C1       25   6   1   1     0     114.555     0.196   0.000   0.000   0.200
 P1   O2 #3      C2 #9      C3       25   6   1   1     0      -5.771     0.195   0.000   0.000   0.200
 P1   O2 #3      C2 #9      H2       25   6   1   5     0    -125.676     0.060   0.000   0.000   0.061
 P1   O4 #5      C4 #11     C3       25   6   1   1     0       0.223     0.200   0.000   0.000   0.200
 P1   O4 #5      C4 #11     C5       25   6   1   1     0    -118.808     0.200   0.000   0.000   0.200
 P1   O4 #5      C4 #11     H6       25   6   1   5     0     121.904     0.061   0.000   0.000   0.061
 O1   P1 #1      O2 #3      C2       32  25   6   1     0    -162.898     0.220   1.205   0.914   0.612
 O1   P1 #1      O4 #5      C4       32  25   6   1     0     165.666     0.157   1.205   0.914   0.612
 O2   P1 #1      O4 #5      C4        6  25   6   1     0      48.031     0.074   0.000   0.000   0.777
 O2   C2 #9      C1 #8      O5        6   1   1   6     0     -65.740     1.471   0.408   1.397   0.961
 O2   C2 #9      C1 #8      O6        6   1   1   6     0     171.037     0.088   0.408   1.397   0.961
 O2   C2 #9      C1 #8      H1        6   1   1   5     0      51.975     0.149  -0.654   1.072   0.279
 O2   C2 #9      C3 #10     O3        6   1   1   6     0     -59.681     1.348   0.408   1.397   0.961
 O2   C2 #9      C3 #10     C4        6   1   1   1     0      60.043     0.803  -0.688   1.757   0.477
 O2   C2 #9      C3 #10     H3        6   1   1   5     0    -179.016     0.000  -0.654   1.072   0.279
 O3   C3 #10     C2 #9      C1        6   1   1   1     0     179.656     0.000  -0.688   1.757   0.477
 O3   C3 #10     C2 #9      H2        6   1   1   5     0      58.889     0.290  -0.654   1.072   0.279
 O3   C3 #10     C4 #11     O4        6   1   1   6     0      62.979     1.411   0.408   1.397   0.961
 O3   C3 #10     C4 #11     C5        6   1   1   1     0    -178.530     0.002  -0.688   1.757   0.477
 O3   C3 #10     C4 #11     H6        6   1   1   5     0     -56.705     0.245  -0.654   1.072   0.279
 O4   P1 #1      O2 #3      C2        6  25   6   1     0     -44.909     0.115   0.000   0.000   0.777
 O4   C4 #11     C3 #10     C2        6   1   1   1     0     -57.105     0.711  -0.688   1.757   0.477
 O4   C4 #11     C3 #10     H3        6   1   1   5     0    -178.919     0.001  -0.654   1.072   0.279
 O4   C4 #11     C5 #12     O5        6   1   1   6     0      63.382     1.419   0.408   1.397   0.961
 O4   C4 #11     C5 #12     H7        6   1   1   5     0    -174.255     0.015  -0.654   1.072   0.279
 O4   C4 #11     C5 #12     H8        6   1   1   5     0     -54.857     0.207  -0.654   1.072   0.279
 O5   C1 #8      O6 #7      C6        6   1   6   1     0      68.601    -0.423   0.229  -0.710   0.722
 O5   C1 #8      C2 #9      C3        6   1   1   1     0      56.533     0.693  -0.688   1.757   0.477
 O5   C1 #8      C2 #9      H2        6   1   1   5     0     176.602     0.005  -0.654   1.072   0.279
 O5   C5 #12     C4 #11     C3        6   1   1   1     0     -58.068     0.741  -0.688   1.757   0.477
 O5   C5 #12     C4 #11     H6        6   1   1   5     0    -179.735     0.000  -0.654   1.072   0.279
 O6   C1 #8      O5 #6      C5        6   1   6   1     0      68.465    -0.423   0.229  -0.710   0.722
 O6   C1 #8      C2 #9      C3        6   1   1   1     0     -66.690     1.016  -0.688   1.757   0.477
 O6   C1 #8      C2 #9      H2        6   1   1   5     0      53.379     0.177  -0.654   1.072   0.279
 C1   O5 #6      C5 #12     C4        1   6   1   1     0      54.392    -0.024  -0.681   0.755   0.755
 C1   O5 #6      C5 #12     H7        1   6   1   5     0     -69.203     0.698   0.571   0.319   0.570
 C1   O5 #6      C5 #12     H8        1   6   1   5     0     174.675     0.015   0.571   0.319   0.570
 C1   O6 #7      C6 #13     H9        1   6   1   5     0     179.102     0.000   0.571   0.319   0.570
 C1   O6 #7      C6 #13     H10       1   6   1   5     0     -62.185     0.670   0.571   0.319   0.570
 C1   O6 #7      C6 #13     H11       1   6   1   5     0      60.482     0.668   0.571   0.319   0.570
 C1   C2 #9      C3 #10     C4        1   1   1   1     0     -60.621     0.594   0.103   0.681   0.332
 C1   C2 #9      C3 #10     H3        1   1   1   5     0      60.320     0.002   0.639  -0.630   0.264
 C2   O2 #3      P1 #1      H5        1   6  25  71     0      63.433     0.005   0.000   0.000   0.650
 C2   C1 #8      O5 #6      C5        1   1   6   1     0     -53.429    -0.034  -0.681   0.755   0.755
 C2   C1 #8      O6 #7      C6        1   1   6   1     0    -167.732     0.102  -0.681   0.755   0.755
 C2   C3 #10     O3 #4      H4        1   1   6  21     0     -72.060     0.267   0.000   0.270   0.237
 C2   C3 #10     C4 #11     C5        1   1   1   1     0      61.386     0.601   0.103   0.681   0.332
 C2   C3 #10     C4 #11     H6        1   1   1   5     0    -176.789     0.000   0.639  -0.630   0.264
 C3   C2 #9      C1 #8      H1        1   1   1   5     0     174.248     0.001   0.639  -0.630   0.264
 C3   C4 #11     C5 #12     H7        1   1   1   5     0      64.295    -0.050   0.639  -0.630   0.264
 C3   C4 #11     C5 #12     H8        1   1   1   5     0    -176.307     0.001   0.639  -0.630   0.264
 C4   O4 #5      P1 #1      H5        1   6  25  71     0     -60.191     0.000   0.000   0.000   0.650
 C4   C3 #10     O3 #4      H4        1   1   6  21     0     169.972     0.024   0.000   0.270   0.237
 C4   C3 #10     C2 #9      H2        1   1   1   5     0     178.613     0.000   0.639  -0.630   0.264
 C5   O5 #6      C1 #8      H1        1   6   1   5     0    -172.016     0.033   0.571   0.319   0.570
 C5   C4 #11     C3 #10     H3        1   1   1   5     0     -60.428     0.001   0.639  -0.630   0.264
 C6   O6 #7      C1 #8      H1        1   6   1   5     0     -49.369     0.698   0.571   0.319   0.570
 H1   C1 #8      C2 #9      H2        5   1   1   5     0     -65.683    -0.944   0.284  -1.386   0.314
 H2   C2 #9      C3 #10     H3        5   1   1   5     0     -60.446    -0.837   0.284  -1.386   0.314
 H3   C3 #10     O3 #4      H4        5   1   6  21     0      49.961     0.351   0.596  -0.276   0.346
 H3   C3 #10     C4 #11     H6        5   1   1   5     0      61.397    -0.858   0.284  -1.386   0.314
 H6   C4 #11     C5 #12     H7        5   1   1   5     0     -57.371    -0.763   0.284  -1.386   0.314
 H6   C4 #11     C5 #12     H8        5   1   1   5     0      62.026    -0.872   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    11.7759


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -13.738    17.141    43.415   -26.273   -33.237     2.358

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      P1 #1       2.771    1.840    3.492   -1.652 -102.352  3.651  0.138 
 O3 #4      O2 #3       2.889    0.348    0.939   -0.591   31.767  3.558  0.076 
 O4 #5      O3 #4       2.915    0.291    0.848   -0.557   31.482  3.558  0.076 
 O5 #6      P1 #1       3.624   -0.138    0.152   -0.291  -64.722  3.651  0.138 
 O5 #6      O2 #3       2.933    0.257    0.792   -0.535   25.772  3.558  0.076 
 O5 #6      O4 #5       2.867    0.399    1.018   -0.619   26.351  3.558  0.076 
 O6 #7      O2 #3       3.660   -0.074    0.053   -0.127   20.721  3.558  0.076 
 C1 #8      P1 #1       3.642   -0.114    0.258   -0.371   48.301  3.842  0.131 
 C1 #8      O3 #4       3.775   -0.068    0.067   -0.135  -24.794  3.771  0.068 
 C1 #8      O4 #5       3.411   -0.024    0.238   -0.261  -29.617  3.771  0.068 
 C2 #9      O1 #2       3.874   -0.068    0.053   -0.121  -12.441  3.795  0.069 
 C2 #9      O4 #5       2.852    0.948    1.778   -0.830  -13.247  3.771  0.068 
 C3 #10     P1 #1       2.783    3.154    5.263   -2.110   31.478  3.842  0.131 
 C3 #10     O1 #2       4.253   -0.050    0.016   -0.065  -15.127  3.795  0.069 
 C3 #10     O5 #6       2.885    0.806    1.576   -0.770  -13.305  3.771  0.068 
 C3 #10     O6 #7       2.933    0.636    1.329   -0.693  -13.093  3.771  0.068 
 C4 #11     O1 #2       3.881   -0.067    0.052   -0.119  -12.417  3.795  0.069 
 C4 #11     O2 #3       2.875    0.846    1.633   -0.787  -13.140  3.771  0.068 
 C4 #11     O6 #7       3.554   -0.057    0.143   -0.200  -14.447  3.771  0.068 
 C4 #11     C1 #8       2.879    1.455    2.482   -1.027   13.331  3.938  0.068 
 C5 #12     P1 #1       3.640   -0.113    0.259   -0.373   24.161  3.842  0.131 
 C5 #12     O2 #3       3.461   -0.039    0.199   -0.238  -14.598  3.771  0.068 
 C5 #12     O3 #4       3.755   -0.068    0.072   -0.140  -12.462  3.771  0.068 
 C5 #12     O6 #7       2.940    0.612    1.294   -0.682  -13.061  3.771  0.068 
 C5 #12     C2 #9       2.876    1.476    2.511   -1.035    6.673  3.938  0.068 
 C6 #13     O5 #6       2.889    0.790    1.553   -0.763  -13.286  3.771  0.068 
 C6 #13     C2 #9       3.698   -0.055    0.150   -0.204    5.209  3.938  0.068 
 C6 #13     C3 #10      4.295   -0.055    0.022   -0.077    5.992  3.938  0.068 
 C6 #13     C5 #12      3.670   -0.050    0.165   -0.215    6.999  3.938  0.068 
 H1 #14     O2 #3       2.598    0.308    0.658   -0.350    0.000  3.325  0.035 
 H1 #14     C3 #10      3.442   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H1 #14     C4 #11      3.824   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H1 #14     C5 #12      3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H1 #14     C6 #13      2.535    0.926    1.466   -0.540    0.000  3.599  0.028 
 H2 #15     P1 #1       3.358   -0.059    0.085   -0.144    0.000  3.449  0.061 
 H2 #15     O3 #4       2.680    0.184    0.470   -0.286    0.000  3.325  0.035 
 H2 #15     O5 #6       3.404   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H2 #15     O6 #7       2.634    0.248    0.568   -0.320    0.000  3.325  0.035 
 H2 #15     C4 #11      3.423   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H2 #15     C5 #12      3.872   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H2 #15     H1 #14      2.535    0.029    0.150   -0.121    0.000  2.970  0.022 
 H3 #16     P1 #1       3.878   -0.043    0.013   -0.056    0.000  3.449  0.061 
 H3 #16     O2 #3       3.405   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H3 #16     O4 #5       3.396   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H3 #16     O5 #6       3.238   -0.035    0.049   -0.084    0.000  3.325  0.035 
 H3 #16     O6 #7       2.620    0.269    0.600   -0.331    0.000  3.325  0.035 
 H3 #16     C1 #8       2.757    0.327    0.643   -0.316    0.000  3.599  0.028 
 H3 #16     C5 #12      2.724    0.386    0.727   -0.341    0.000  3.599  0.028 
 H3 #16     H2 #15      2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H4 #17     P1 #1       3.509   -0.051    0.018   -0.070   47.720  3.174  0.067 
 H4 #17     C2 #9       2.687    0.123    0.363   -0.240   10.191  3.276  0.033 
 H4 #17     C4 #11      3.261   -0.033    0.035   -0.068    8.426  3.276  0.033 
 H4 #17     H2 #15      2.525   -0.007    0.074   -0.081    0.000  2.792  0.021 
 H4 #17     H3 #16      2.218    0.141    0.329   -0.188    0.000  2.792  0.021 
 H5 #18     O3 #4       1.975    0.112    0.272   -0.161    4.036  2.469  0.019 
 H5 #18     C2 #9       2.998   -0.018    0.100   -0.118   -0.828  3.276  0.033 
 H5 #18     C3 #10      2.712    0.101    0.327   -0.226   -1.219  3.276  0.033 
 H5 #18     C4 #11      2.967   -0.012    0.114   -0.126   -0.837  3.276  0.033 
 H5 #18     H4 #17      2.635   -0.021    0.019   -0.041   -1.791  2.614  0.022 
 H6 #19     P1 #1       3.329   -0.058    0.095   -0.153    0.000  3.449  0.061 
 H6 #19     O3 #4       2.672    0.194    0.486   -0.292    0.000  3.325  0.035 
 H6 #19     O5 #6       3.400   -0.035    0.026   -0.061    0.000  3.325  0.035 
 H6 #19     C1 #8       3.890   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H6 #19     C2 #9       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H6 #19     H3 #16      2.525    0.033    0.157   -0.124    0.000  2.970  0.022 
 H7 #20     O4 #5       3.350   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H7 #20     O6 #7       2.697    0.164    0.439   -0.275    0.000  3.325  0.035 
 H7 #20     C1 #8       2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H7 #20     C2 #9       3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H7 #20     C3 #10      2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H7 #20     C6 #13      3.315   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H7 #20     H3 #16      2.558    0.021    0.135   -0.114    0.000  2.970  0.022 
 H7 #20     H6 #19      2.517    0.037    0.163   -0.126    0.000  2.970  0.022 
 H8 #21     O4 #5       2.598    0.308    0.658   -0.350    0.000  3.325  0.035 
 H8 #21     C1 #8       3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H8 #21     C2 #9       3.837   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H8 #21     C3 #10      3.442   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H8 #21     H6 #19      2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H9 #22     C1 #8       3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H10 #23    O5 #6       2.592    0.318    0.672   -0.355    0.000  3.325  0.035 
 H10 #23    C1 #8       2.650    0.553    0.959   -0.407    0.000  3.599  0.028 
 H10 #23    C5 #12      3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H10 #23    H1 #14      2.890   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H10 #23    H7 #20      2.940   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H11 #24    O5 #6       3.324   -0.035    0.035   -0.071    0.000  3.325  0.035 
 H11 #24    C1 #8       2.632    0.601    1.025   -0.425    0.000  3.599  0.028 
 H11 #24    H1 #14      2.327    0.181    0.391   -0.210    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIGKIU

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    P1 #2        26    CL1 #3       12    N1 #4        40
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    H1 #11       28    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      P1 #2       P      CL1 #3      CL     N1 #4       NC=C
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     H1 #11      HNCC   H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.196    P1 #2      0.427    CL1 #3    -0.211    N1 #4     -0.622
 C1 #5      0.100    C2 #6     -0.150    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10     0.102    H1 #11     0.400    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150    H5 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    P1 #2      0.000    CL1 #3     0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      8.18255
 
 Bond Stretching          1.17440
 Angle Bending            2.30029
 Out-of-Plane Bending    -0.21645
 Stretch-Bend            -0.30823
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           6.51458
     Total Torsion        6.51458
 Nonbonded
     vdW Repulsion       24.48005
     vdW Attraction     -12.47810
     Net vdW             12.00195
 Electrostatic          -13.28398
 
     RMS gradient =  3.67E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      P1 #2         15   26     0      2.128    2.106    0.022     0.076     2.359
 S1 #1      C6 #10        15   37     0      1.770    1.765    0.005     0.007     3.565
 P1 #2      CL1 #3        26   12     0      2.099    2.100   -0.001     0.000     2.448
 P1 #2      N1 #4         26   40     0      1.655    1.646    0.009     0.027     4.870
 N1 #4      C1 #5         40   37     0      1.406    1.398    0.008     0.029     6.168
 N1 #4      H1 #11        40   28     0      1.015    1.018   -0.003     0.005     6.576
 C1 #5      C2 #6         37   37     0      1.392    1.374    0.018     0.121     5.573
 C1 #5      C6 #10        37   37     0      1.394    1.374    0.020     0.159     5.573
 C2 #6      C3 #7         37   37     0      1.398    1.374    0.024     0.212     5.573
 C2 #6      H2 #12        37    5     0      1.085    1.084    0.001     0.001     5.306
 C3 #7      C4 #8         37   37     0      1.399    1.374    0.025     0.236     5.573
 C3 #7      H3 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #8      C5 #9         37   37     0      1.396    1.374    0.022     0.182     5.573
 C4 #8      H4 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #9      C6 #10        37   37     0      1.391    1.374    0.017     0.108     5.573
 C5 #9      H5 #15        37    5     0      1.086    1.084    0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     1.1744


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P1   S1 #1      C6    26   15   37    0      94.956     96.710     -1.754      0.078      1.144
 S1   P1 #2      CL1   15   26   12    0      99.694     99.730     -0.036      0.000      1.271
 S1   P1 #2      N1    15   26   40    0      92.768     91.164      1.604      0.086      1.543
 CL1  P1 #2      N1    12   26   40    0     102.625    103.783     -1.158      0.035      1.165
 P1   N1 #4      C1    26   40   37    0     120.741    122.336     -1.595      0.046      0.812
 P1   N1 #4      H1    26   40   28    0     118.017    118.000      0.017      0.000      0.506
 C1   N1 #4      H1    37   40   28    0     112.417    110.288      2.129      0.065      0.662
 N1   C1 #5      C2    40   37   37    0     123.699    121.633      2.066      0.096      1.045
 N1   C1 #5      C6    40   37   37    0     116.091    121.633     -5.542      0.731      1.045
 C2   C1 #5      C6    37   37   37    0     119.987    119.977      0.010      0.000      0.669
 C1   C2 #6      C3    37   37   37    0     119.363    119.977     -0.614      0.006      0.669
 C1   C2 #6      H2    37   37    5    0     120.878    120.571      0.307      0.001      0.563
 C3   C2 #6      H2    37   37    5    0     119.759    120.571     -0.812      0.008      0.563
 C2   C3 #7      C4    37   37   37    0     120.351    119.977      0.374      0.002      0.669
 C2   C3 #7      H3    37   37    5    0     119.866    120.571     -0.705      0.006      0.563
 C4   C3 #7      H3    37   37    5    0     119.782    120.571     -0.789      0.008      0.563
 C3   C4 #8      C5    37   37   37    0     120.194    119.977      0.217      0.001      0.669
 C3   C4 #8      H4    37   37    5    0     119.920    120.571     -0.651      0.005      0.563
 C5   C4 #8      H4    37   37    5    0     119.883    120.571     -0.688      0.006      0.563
 C4   C5 #9      C6    37   37   37    0     119.039    119.977     -0.938      0.013      0.669
 C4   C5 #9      H5    37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C6   C5 #9      H5    37   37    5    0     120.710    120.571      0.139      0.000      0.563
 S1   C6 #10     C1    15   37   37    0     114.052    121.037     -6.985      0.847      0.755
 S1   C6 #10     C5    15   37   37    0     124.928    121.037      3.891      0.244      0.755
 C1   C6 #10     C5    37   37   37    0     121.020    119.977      1.043      0.016      0.669

     TOTAL ANGLE STRAIN ENERGY =     2.3003


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P1   S1 #1      C6    26   15   37    0      94.956     -1.754      0.022     -0.024      0.250
 C6   S1 #1      P1    37   15   26    0      94.956     -1.754      0.005     -0.006      0.250
 S1   P1 #2      CL1   15   26   12    0      99.694     -0.036      0.022      0.000      0.250
 CL1  P1 #2      S1    12   26   15    0      99.694     -0.036     -0.001      0.000      0.250
 S1   P1 #2      N1    15   26   40    0      92.768      1.604      0.022      0.022      0.250
 N1   P1 #2      S1    40   26   15    0      92.768      1.604      0.009      0.009      0.250
 CL1  P1 #2      N1    12   26   40    0     102.625     -1.158     -0.001      0.001      0.250
 N1   P1 #2      CL1   40   26   12    0     102.625     -1.158      0.009     -0.006      0.250
 P1   N1 #4      C1    26   40   37    0     120.741     -1.595      0.009     -0.018      0.500
 C1   N1 #4      P1    37   40   26    0     120.741     -1.595      0.008     -0.010      0.300
 P1   N1 #4      H1    26   40   28    0     118.017      0.017      0.009      0.000      0.350
 H1   N1 #4      P1    28   40   26    0     118.017      0.017     -0.003      0.000      0.050
 C1   N1 #4      H1    37   40   28    0     112.417      2.129      0.008      0.019      0.423
 H1   N1 #4      C1    28   40   37    0     112.417      2.129     -0.003     -0.003      0.186
 N1   C1 #5      C2    40   37   37    0     123.699      2.066      0.008      0.038      0.901
 C2   C1 #5      N1    37   37   40    0     123.699      2.066      0.018      0.039      0.429
 N1   C1 #5      C6    40   37   37    0     116.091     -5.542      0.008     -0.103      0.901
 C6   C1 #5      N1    37   37   40    0     116.091     -5.542      0.020     -0.121      0.429
 C2   C1 #5      C6    37   37   37    0     119.987      0.010      0.018      0.000     -0.411
 C6   C1 #5      C2    37   37   37    0     119.987      0.010      0.020      0.000     -0.411
 C1   C2 #6      C3    37   37   37    0     119.363     -0.614      0.018      0.011     -0.411
 C3   C2 #6      C1    37   37   37    0     119.363     -0.614      0.024      0.015     -0.411
 C1   C2 #6      H2    37   37    5    0     120.878      0.307      0.018      0.003      0.250
 H2   C2 #6      C1     5   37   37    0     120.878      0.307      0.001      0.000      0.279
 C3   C2 #6      H2    37   37    5    0     119.759     -0.812      0.024     -0.012      0.250
 H2   C2 #6      C3     5   37   37    0     119.759     -0.812      0.001     -0.001      0.279
 C2   C3 #7      C4    37   37   37    0     120.351      0.374      0.024     -0.009     -0.411
 C4   C3 #7      C2    37   37   37    0     120.351      0.374      0.025     -0.010     -0.411
 C2   C3 #7      H3    37   37    5    0     119.866     -0.705      0.024     -0.010      0.250
 H3   C3 #7      C2     5   37   37    0     119.866     -0.705      0.004     -0.002      0.279
 C4   C3 #7      H3    37   37    5    0     119.782     -0.789      0.025     -0.012      0.250
 H3   C3 #7      C4     5   37   37    0     119.782     -0.789      0.004     -0.002      0.279
 C3   C4 #8      C5    37   37   37    0     120.194      0.217      0.025     -0.006     -0.411
 C5   C4 #8      C3    37   37   37    0     120.194      0.217      0.022     -0.005     -0.411
 C3   C4 #8      H4    37   37    5    0     119.920     -0.651      0.025     -0.010      0.250
 H4   C4 #8      C3     5   37   37    0     119.920     -0.651      0.003     -0.002      0.279
 C5   C4 #8      H4    37   37    5    0     119.883     -0.688      0.022     -0.009      0.250
 H4   C4 #8      C5     5   37   37    0     119.883     -0.688      0.003     -0.002      0.279
 C4   C5 #9      C6    37   37   37    0     119.039     -0.938      0.022      0.021     -0.411
 C6   C5 #9      C4    37   37   37    0     119.039     -0.938      0.017      0.016     -0.411
 C4   C5 #9      H5    37   37    5    0     120.250     -0.321      0.022     -0.004      0.250
 H5   C5 #9      C4     5   37   37    0     120.250     -0.321      0.002      0.000      0.279
 C6   C5 #9      H5    37   37    5    0     120.710      0.139      0.017      0.001      0.250
 H5   C5 #9      C6     5   37   37    0     120.710      0.139      0.002      0.000      0.279
 S1   C6 #10     C1    15   37   37    0     114.052     -6.985      0.005     -0.060      0.650
 C1   C6 #10     S1    37   37   15    0     114.052     -6.985      0.020     -0.092      0.259
 S1   C6 #10     C5    15   37   37    0     124.928      3.891      0.005      0.033      0.650
 C5   C6 #10     S1    37   37   15    0     124.928      3.891      0.017      0.042      0.259
 C1   C6 #10     C5    37   37   37    0     121.020      1.043      0.020     -0.022     -0.411
 C5   C6 #10     C1    37   37   37    0     121.020      1.043      0.017     -0.018     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3082


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   P1   CL1  N1 #4         15 26 12 40        76.408       0.000      0.000
 S1   P1   N1   CL1 #3        15 26 40 12       -73.584       0.000      0.000
 CL1  P1   N1   S1 #1         12 26 40 15        79.069       0.000      0.000
 P1   N1   C1   H1 #11        26 40 37 28       -30.432      -0.102     -0.005
 P1   N1   H1   C1 #5         26 40 28 37        29.547      -0.096     -0.005
 C1   N1   H1   P1 #2         37 40 28 26       -28.095      -0.087     -0.005
 N1   C1   C2   C6 #10        40 37 37 37        -4.878       0.024      0.046
 N1   C1   C6   C2 #6         40 37 37 37         4.518       0.021      0.046
 C2   C1   C6   N1 #4         37 37 37 40        -4.686       0.022      0.046
 C1   C2   C3   H2 #12        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #7         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #5         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #13        37 37 37  5         0.384       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37        -0.382       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37         0.382       0.000      0.015
 C3   C4   C5   H4 #14        37 37 37  5         0.494       0.000      0.015
 C3   C4   H4   C5 #9         37 37  5 37        -0.493       0.000      0.015
 C5   C4   H4   C3 #7         37 37  5 37         0.492       0.000      0.015
 C4   C5   C6   H5 #15        37 37 37  5         0.260       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37        -0.263       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37         0.265       0.000      0.015
 S1   C6   C1   C5 #9         15 37 37 37        -0.220       0.000      0.025
 S1   C6   C5   C1 #5         15 37 37 37         0.245       0.000      0.025
 C1   C6   C5   S1 #1         37 37 37 15        -0.235       0.000      0.025

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2165


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   P1 #2      N1 #4      C1       15  26  40  37     0      12.268     0.427   0.000   0.000   0.474
 S1   P1 #2      N1 #4      H1       15  26  40  28     0     157.255     0.149   0.000   0.000   0.474
 S1   C6 #10     C1 #5      N1       15  37  37  40     0       2.597     0.014   0.000   7.000   0.000
 S1   C6 #10     C1 #5      C2       15  37  37  37     0     177.379     0.015   0.000   7.000   0.000
 S1   C6 #10     C5 #9      C4       15  37  37  37     0    -178.840     0.003   0.000   7.000   0.000
 S1   C6 #10     C5 #9      H5       15  37  37   5     0       0.857     0.002   0.000   7.000   0.000
 P1   S1 #1      C6 #10     C1       26  15  37  37     0       4.476     0.008   0.000   1.300   0.000
 P1   S1 #1      C6 #10     C5       26  15  37  37     0    -175.793     0.007   0.000   1.300   0.000
 P1   N1 #4      C1 #5      C2       26  40  37  37     0     173.869     0.046   0.000   4.000   0.000
 P1   N1 #4      C1 #5      C6       26  40  37  37     0     -11.565     0.161   0.000   4.000   0.000
 CL1  P1 #2      S1 #1      C6       12  26  15  37     0      94.941     0.337   0.000   0.000   0.537
 CL1  P1 #2      N1 #4      C1       12  26  40  37     0     -88.311     0.216   0.000   0.000   0.474
 CL1  P1 #2      N1 #4      H1       12  26  40  28     0      56.676     0.004   0.000   0.000   0.474
 N1   P1 #2      S1 #1      C6       40  26  15  37     0      -8.371     0.512   0.000   0.000   0.537
 N1   C1 #5      C2 #6      C3       40  37  37  37     0     176.794     0.022   0.000   7.000   0.000
 N1   C1 #5      C2 #6      H2       40  37  37   5     0      -3.142     0.021   0.000   7.000   0.000
 N1   C1 #5      C6 #10     C5       40  37  37  37     0    -177.146     0.017   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4       37  37  37  37     0      -1.061     0.002   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0     179.382     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.873     0.002   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H5       37  37  37   5     0    -179.429     0.001   0.000   7.000   0.000
 C2   C1 #5      N1 #4      H1       37  37  40  28     0      27.094     3.153   0.715   2.628   3.355
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -2.364     0.012   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -0.415     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H4       37  37  37   5     0    -179.845     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       2.429     0.013   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       0.512     0.001   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5       37  37  37   5     0    -179.186     0.001   0.000   7.000   0.000
 C4   C3 #7      C2 #6      H2       37  37  37   5     0     178.876     0.003   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0     179.142     0.002   0.000   7.000   0.000
 C6   C1 #5      N1 #4      H1       37  37  40  28     0    -158.340     1.351   0.715   2.628   3.355
 C6   C1 #5      C2 #6      H2       37  37  37   5     0    -177.507     0.013   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0     179.943     0.000   0.000   7.000   0.000
 H2   C2 #6      C3 #7      H3        5  37  37   5     0      -0.681     0.001   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H4        5  37  37   5     0      -0.288     0.000   0.000   7.000   0.000
 H4   C4 #8      C5 #9      H5        5  37  37   5     0       0.244     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.5146


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -1.282    12.002    24.480   -12.478   -13.284     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      CL1 #3      3.679    0.005    0.595   -0.591   -1.411  4.142  0.136 
 C2 #6      S1 #1       3.983   -0.095    0.336   -0.431    1.811  4.286  0.134 
 C2 #6      P1 #2       3.973   -0.039    0.460   -0.499   -3.967  4.403  0.128 
 C2 #6      CL1 #3      4.794   -0.084    0.020   -0.104    2.172  4.142  0.136 
 C3 #7      S1 #1       4.539   -0.120    0.064   -0.184    2.122  4.286  0.134 
 C3 #7      P1 #2       5.064   -0.081    0.021   -0.102   -4.161  4.403  0.128 
 C3 #7      N1 #4       3.723   -0.039    0.198   -0.237    6.159  4.055  0.068 
 C4 #8      S1 #1       4.079   -0.119    0.250   -0.370    1.769  4.286  0.134 
 C4 #8      P1 #2       5.181   -0.073    0.015   -0.088   -4.068  4.403  0.128 
 C4 #8      N1 #4       4.189   -0.065    0.045   -0.110    7.309  4.055  0.068 
 C4 #8      C1 #5       2.787    4.069    5.955   -1.885   -1.317  4.193  0.068 
 C5 #9      P1 #2       4.264   -0.123    0.192   -0.315   -3.700  4.403  0.128 
 C5 #9      N1 #4       3.670   -0.024    0.236   -0.260    6.246  4.055  0.068 
 C5 #9      C2 #6       2.807    3.795    5.596   -1.801    1.961  4.193  0.068 
 C6 #10     CL1 #3      3.868   -0.103    0.324   -0.427   -1.363  4.142  0.136 
 C6 #10     C3 #7       2.774    4.250    6.189   -1.940   -1.343  4.193  0.068 
 H1 #11     C2 #6       2.621    0.339    0.680   -0.341   -5.595  3.403  0.031 
 H1 #11     C6 #10      3.228   -0.027    0.061   -0.088    3.084  3.403  0.031 
 H2 #12     P1 #2       4.379   -0.034    0.016   -0.050    4.805  4.087  0.039 
 H2 #12     N1 #4       2.740    0.329    0.655   -0.326   -8.329  3.563  0.030 
 H2 #12     C4 #8       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H2 #12     C5 #9       3.892   -0.024    0.018   -0.041   -1.895  3.793  0.025 
 H2 #12     C6 #10      3.402   -0.005    0.095   -0.100    1.098  3.793  0.025 
 H2 #12     H1 #11      2.500   -0.003    0.084   -0.087    7.814  2.792  0.021 
 H3 #13     C1 #5       3.394   -0.003    0.098   -0.101    1.085  3.793  0.025 
 H3 #13     C5 #9       3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #13     C6 #10      3.862   -0.024    0.020   -0.044    1.292  3.793  0.025 
 H3 #13     H2 #12      2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H4 #14     C1 #5       3.874   -0.024    0.019   -0.043    1.269  3.793  0.025 
 H4 #14     C2 #6       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H4 #14     C6 #10      3.389   -0.003    0.100   -0.102    1.103  3.793  0.025 
 H4 #14     H3 #13      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H5 #15     S1 #1       3.004    0.535    1.042   -0.507   -2.392  3.929  0.044 
 H5 #15     C1 #5       3.410   -0.006    0.093   -0.098    1.080  3.793  0.025 
 H5 #15     C2 #6       3.893   -0.024    0.018   -0.041   -1.895  3.793  0.025 
 H5 #15     C3 #7       3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H5 #15     H4 #14      2.485    0.052    0.189   -0.138    2.211  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIKVUV

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    N1 #4        38
 C4 #5        37    C5 #6        37    N2 #7        67    O1 #8        32
 F1 #9        11    F2 #10       11    F3 #11       11    F4 #12       11
 N2B #13      67    C1B #14      37    O1B #15      32    C2B #16      37
 C5B #17      37    C3B #18      37    F1B #19      11    C4B #20      37
 F4B #21      11    N1B #22      38    F2B #23      11    F3B #24      11
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     N1 #4       NPYD
 C4 #5       CB     C5 #6       CB     N2 #7       N2OX   O1 #8       OXN 
 F1 #9       F      F2 #10      F      F3 #11      F      F4 #12      F   
 N2B #13     N2OX   C1B #14     CB     O1B #15     OXN    C2B #16     CB  
 C5B #17     CB     C3B #18     CB     F1B #19     F      C4B #20     CB  
 F4B #21     F      N1B #22     NPYD   F2B #23     F      F3B #24     F   
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.028    C2 #2      0.190    C3 #3      0.500    N1 #4     -0.620
 C4 #5      0.500    C5 #6      0.190    N2 #7      0.661    O1 #8     -0.633
 F1 #9     -0.190    F2 #10    -0.190    F3 #11    -0.190    F4 #12    -0.190
 N2B #13    0.661    C1B #14   -0.028    O1B #15   -0.633    C2B #16    0.190
 C5B #17    0.190    C3B #18    0.500    F1B #19   -0.190    C4B #20    0.500
 F4B #21   -0.190    N1B #22   -0.620    F2B #23   -0.190    F3B #24   -0.190
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N1 #4      0.000
 C4 #5      0.000    C5 #6      0.000    N2 #7      0.000    O1 #8      0.000
 F1 #9      0.000    F2 #10     0.000    F3 #11     0.000    F4 #12     0.000
 N2B #13    0.000    C1B #14    0.000    O1B #15    0.000    C2B #16    0.000
 C5B #17    0.000    C3B #18    0.000    F1B #19    0.000    C4B #20    0.000
 F4B #21    0.000    N1B #22    0.000    F2B #23    0.000    F3B #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     45.65486
 
 Bond Stretching          1.48967
 Angle Bending            8.71452
 Out-of-Plane Bending     0.00335
 Stretch-Bend             1.26845
 Bond Torsion
     Rotatable Bonds     14.39924
     Ring Bonds           0.01814
     Total Torsion       14.41738
 Nonbonded
     vdW Repulsion       65.98137
     vdW Attraction     -32.15187
     Net vdW             33.82950
 Electrostatic          -14.06801
 
     RMS gradient =  1.47E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.383    1.374    0.009     0.029     5.573
 C1 #1      C5 #6         37   37     0      1.383    1.374    0.009     0.029     5.573
 C1 #1      N2 #7         37   67     1      1.428    1.430   -0.002     0.001     4.725
 C2 #2      C3 #3         37   37     0      1.386    1.374    0.012     0.053     5.573
 C2 #2      F1 #9         37   11     0      1.339    1.342   -0.003     0.005     6.511
 C3 #3      N1 #4         37   38     0      1.354    1.333    0.021     0.168     5.737
 C3 #3      F2 #10        37   11     0      1.340    1.342   -0.002     0.002     6.511
 N1 #4      C4 #5         38   37     0      1.354    1.333    0.021     0.168     5.737
 C4 #5      C5 #6         37   37     0      1.386    1.374    0.012     0.053     5.573
 C4 #5      F3 #11        37   11     0      1.340    1.342   -0.002     0.002     6.511
 C5 #6      F4 #12        37   11     0      1.339    1.342   -0.003     0.005     6.511
 N2 #7      O1 #8         67   32     0      1.279    1.269    0.010     0.052     7.926
 N2 #7      N2B #13       67   67     0      1.309    1.280    0.029     0.356     6.085
 N2B #13    C1B #14       67   37     1      1.428    1.430   -0.002     0.001     4.725
 N2B #13    O1B #15       67   32     0      1.279    1.269    0.010     0.052     7.926
 C1B #14    C2B #16       37   37     0      1.383    1.374    0.009     0.029     5.573
 C1B #14    C5B #17       37   37     0      1.383    1.374    0.009     0.030     5.573
 C2B #16    C3B #18       37   37     0      1.386    1.374    0.012     0.053     5.573
 C2B #16    F1B #19       37   11     0      1.339    1.342   -0.003     0.005     6.511
 C5B #17    C4B #20       37   37     0      1.386    1.374    0.012     0.052     5.573
 C5B #17    F4B #21       37   11     0      1.339    1.342   -0.003     0.005     6.511
 C3B #18    N1B #22       37   38     0      1.354    1.333    0.021     0.169     5.737
 C3B #18    F2B #23       37   11     0      1.340    1.342   -0.002     0.002     6.511
 C4B #20    N1B #22       37   38     0      1.354    1.333    0.021     0.168     5.737
 C4B #20    F3B #24       37   11     0      1.340    1.342   -0.002     0.001     6.511

      TOTAL BOND STRAIN ENERGY =     1.4897


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C5    37   37   37    0     120.438    119.977      0.461      0.003      0.669
 C2   C1 #1      N2    37   37   67    1     119.779    114.980      4.799      0.519      1.064
 C5   C1 #1      N2    37   37   67    1     119.778    114.980      4.798      0.519      1.064
 C1   C2 #2      C3    37   37   37    0     117.734    119.977     -2.243      0.075      0.669
 C1   C2 #2      F1    37   37   11    0     120.775    118.065      2.710      0.173      1.094
 C3   C2 #2      F1    37   37   11    0     121.490    118.065      3.425      0.275      1.094
 C2   C3 #3      N1    37   37   38    0     123.839    126.139     -2.300      0.070      0.596
 C2   C3 #3      F2    37   37   11    0     118.867    118.065      0.802      0.015      1.094
 N1   C3 #3      F2    38   37   11    0     117.294    117.328     -0.034      0.000      1.223
 C3   N1 #4      C4    37   38   37    0     116.417    115.406      1.011      0.024      1.085
 N1   C4 #5      C5    38   37   37    0     123.838    126.139     -2.301      0.070      0.596
 N1   C4 #5      F3    38   37   11    0     117.295    117.328     -0.033      0.000      1.223
 C5   C4 #5      F3    37   37   11    0     118.867    118.065      0.802      0.015      1.094
 C1   C5 #6      C4    37   37   37    0     117.734    119.977     -2.243      0.075      0.669
 C1   C5 #6      F4    37   37   11    0     120.776    118.065      2.711      0.173      1.094
 C4   C5 #6      F4    37   37   11    0     121.490    118.065      3.425      0.275      1.094
 C1   N2 #7      O1    37   67   32    1     120.888    120.019      0.869      0.020      1.240
 C1   N2 #7      N2B   37   67   67    1     116.907    110.017      6.890      1.298      1.310
 O1   N2 #7      N2B   32   67   67    0     122.205    117.327      4.878      0.758      1.504
 N2   N2B #13    C1B   67   67   37    1     116.907    110.017      6.890      1.298      1.310
 N2   N2B #13    O1B   67   67   32    0     122.205    117.327      4.878      0.758      1.504
 C1B  N2B #13    O1B   37   67   32    1     120.888    120.019      0.869      0.020      1.240
 N2B  C1B #14    C2B   67   37   37    1     119.780    114.980      4.800      0.520      1.064
 N2B  C1B #14    C5B   67   37   37    1     119.778    114.980      4.798      0.519      1.064
 C2B  C1B #14    C5B   37   37   37    0     120.436    119.977      0.459      0.003      0.669
 C1B  C2B #16    C3B   37   37   37    0     117.735    119.977     -2.242      0.075      0.669
 C1B  C2B #16    F1B   37   37   11    0     120.774    118.065      2.709      0.173      1.094
 C3B  C2B #16    F1B   37   37   11    0     121.490    118.065      3.425      0.275      1.094
 C1B  C5B #17    C4B   37   37   37    0     117.734    119.977     -2.243      0.075      0.669
 C1B  C5B #17    F4B   37   37   11    0     120.773    118.065      2.708      0.173      1.094
 C4B  C5B #17    F4B   37   37   11    0     121.492    118.065      3.427      0.275      1.094
 C2B  C3B #18    N1B   37   37   38    0     123.840    126.139     -2.299      0.070      0.596
 C2B  C3B #18    F2B   37   37   11    0     118.866    118.065      0.801      0.015      1.094
 N1B  C3B #18    F2B   38   37   11    0     117.294    117.328     -0.034      0.000      1.223
 C5B  C4B #20    N1B   37   37   38    0     123.841    126.139     -2.298      0.070      0.596
 C5B  C4B #20    F3B   37   37   11    0     118.867    118.065      0.802      0.015      1.094
 N1B  C4B #20    F3B   38   37   11    0     117.292    117.328     -0.036      0.000      1.223
 C3B  N1B #22    C4B   37   38   37    0     116.414    115.406      1.008      0.024      1.085

     TOTAL ANGLE STRAIN ENERGY =     8.7145


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C5    37   37   37    0     120.438      0.461      0.009     -0.004     -0.411
 C5   C1 #1      C2    37   37   37    0     120.438      0.461      0.009     -0.004     -0.411
 C2   C1 #1      N2    37   37   67    2     119.779      4.799      0.009      0.031      0.300
 N2   C1 #1      C2    67   37   37    2     119.779      4.799     -0.002     -0.006      0.300
 C5   C1 #1      N2    37   37   67    2     119.778      4.798      0.009      0.031      0.300
 N2   C1 #1      C5    67   37   37    2     119.778      4.798     -0.002     -0.006      0.300
 C1   C2 #2      C3    37   37   37    0     117.734     -2.243      0.009      0.020     -0.411
 C3   C2 #2      C1    37   37   37    0     117.734     -2.243      0.012      0.027     -0.411
 C1   C2 #2      F1    37   37   11    0     120.775      2.710      0.009      0.018      0.300
 F1   C2 #2      C1    11   37   37    0     120.775      2.710     -0.003     -0.007      0.300
 C3   C2 #2      F1    37   37   11    0     121.490      3.425      0.012      0.030      0.300
 F1   C2 #2      C3    11   37   37    0     121.490      3.425     -0.003     -0.009      0.300
 C2   C3 #3      N1    37   37   38    0     123.839     -2.300      0.012      0.028     -0.424
 N1   C3 #3      C2    38   37   37    0     123.839     -2.300      0.021      0.055     -0.466
 C2   C3 #3      F2    37   37   11    0     118.867      0.802      0.012      0.007      0.300
 F2   C3 #3      C2    11   37   37    0     118.867      0.802     -0.002     -0.001      0.300
 N1   C3 #3      F2    38   37   11    0     117.294     -0.034      0.021     -0.001      0.300
 F2   C3 #3      N1    11   37   38    0     117.294     -0.034     -0.002      0.000      0.300
 C3   N1 #4      C4    37   38   37    0     116.417      1.011      0.021     -0.018     -0.342
 C4   N1 #4      C3    37   38   37    0     116.417      1.011      0.021     -0.018     -0.342
 N1   C4 #5      C5    38   37   37    0     123.838     -2.301      0.021      0.055     -0.466
 C5   C4 #5      N1    37   37   38    0     123.838     -2.301      0.012      0.028     -0.424
 N1   C4 #5      F3    38   37   11    0     117.295     -0.033      0.021     -0.001      0.300
 F3   C4 #5      N1    11   37   38    0     117.295     -0.033     -0.002      0.000      0.300
 C5   C4 #5      F3    37   37   11    0     118.867      0.802      0.012      0.007      0.300
 F3   C4 #5      C5    11   37   37    0     118.867      0.802     -0.002     -0.001      0.300
 C1   C5 #6      C4    37   37   37    0     117.734     -2.243      0.009      0.020     -0.411
 C4   C5 #6      C1    37   37   37    0     117.734     -2.243      0.012      0.027     -0.411
 C1   C5 #6      F4    37   37   11    0     120.776      2.711      0.009      0.018      0.300
 F4   C5 #6      C1    11   37   37    0     120.776      2.711     -0.003     -0.007      0.300
 C4   C5 #6      F4    37   37   11    0     121.490      3.425      0.012      0.030      0.300
 F4   C5 #6      C4    11   37   37    0     121.490      3.425     -0.003     -0.009      0.300
 C1   N2 #7      O1    37   67   32    2     120.888      0.869     -0.002     -0.001      0.300
 O1   N2 #7      C1    32   67   37    2     120.888      0.869      0.010      0.006      0.300
 C1   N2 #7      N2B   37   67   67    1     116.907      6.890     -0.002     -0.009      0.300
 N2B  N2 #7      C1    67   67   37    1     116.907      6.890      0.029      0.153      0.300
 O1   N2 #7      N2B   32   67   67    0     122.205      4.878      0.010      0.035      0.300
 N2B  N2 #7      O1    67   67   32    0     122.205      4.878      0.029      0.108      0.300
 N2   N2B #13    C1B   67   67   37    1     116.907      6.890      0.029      0.152      0.300
 C1B  N2B #13    N2    37   67   67    1     116.907      6.890     -0.002     -0.009      0.300
 N2   N2B #13    O1B   67   67   32    0     122.205      4.878      0.029      0.108      0.300
 O1B  N2B #13    N2    32   67   67    0     122.205      4.878      0.010      0.035      0.300
 C1B  N2B #13    O1B   37   67   32    2     120.888      0.869     -0.002     -0.001      0.300
 O1B  N2B #13    C1B   32   67   37    2     120.888      0.869      0.010      0.006      0.300
 N2B  C1B #14    C2B   67   37   37    2     119.780      4.800     -0.002     -0.006      0.300
 C2B  C1B #14    N2B   37   37   67    2     119.780      4.800      0.009      0.031      0.300
 N2B  C1B #14    C5B   67   37   37    2     119.778      4.798     -0.002     -0.006      0.300
 C5B  C1B #14    N2B   37   37   67    2     119.778      4.798      0.009      0.031      0.300
 C2B  C1B #14    C5B   37   37   37    0     120.436      0.459      0.009     -0.004     -0.411
 C5B  C1B #14    C2B   37   37   37    0     120.436      0.459      0.009     -0.004     -0.411
 C1B  C2B #16    C3B   37   37   37    0     117.735     -2.242      0.009      0.020     -0.411
 C3B  C2B #16    C1B   37   37   37    0     117.735     -2.242      0.012      0.027     -0.411
 C1B  C2B #16    F1B   37   37   11    0     120.774      2.709      0.009      0.018      0.300
 F1B  C2B #16    C1B   11   37   37    0     120.774      2.709     -0.003     -0.007      0.300
 C3B  C2B #16    F1B   37   37   11    0     121.490      3.425      0.012      0.030      0.300
 F1B  C2B #16    C3B   11   37   37    0     121.490      3.425     -0.003     -0.009      0.300
 C1B  C5B #17    C4B   37   37   37    0     117.734     -2.243      0.009      0.020     -0.411
 C4B  C5B #17    C1B   37   37   37    0     117.734     -2.243      0.012      0.027     -0.411
 C1B  C5B #17    F4B   37   37   11    0     120.773      2.708      0.009      0.018      0.300
 F4B  C5B #17    C1B   11   37   37    0     120.773      2.708     -0.003     -0.007      0.300
 C4B  C5B #17    F4B   37   37   11    0     121.492      3.427      0.012      0.030      0.300
 F4B  C5B #17    C4B   11   37   37    0     121.492      3.427     -0.003     -0.009      0.300
 C2B  C3B #18    N1B   37   37   38    0     123.840     -2.299      0.012      0.028     -0.424
 N1B  C3B #18    C2B   38   37   37    0     123.840     -2.299      0.021      0.056     -0.466
 C2B  C3B #18    F2B   37   37   11    0     118.866      0.801      0.012      0.007      0.300
 F2B  C3B #18    C2B   11   37   37    0     118.866      0.801     -0.002     -0.001      0.300
 N1B  C3B #18    F2B   38   37   11    0     117.294     -0.034      0.021     -0.001      0.300
 F2B  C3B #18    N1B   11   37   38    0     117.294     -0.034     -0.002      0.000      0.300
 C5B  C4B #20    N1B   37   37   38    0     123.841     -2.298      0.012      0.028     -0.424
 N1B  C4B #20    C5B   38   37   37    0     123.841     -2.298      0.021      0.055     -0.466
 C5B  C4B #20    F3B   37   37   11    0     118.867      0.802      0.012      0.007      0.300
 F3B  C4B #20    C5B   11   37   37    0     118.867      0.802     -0.002     -0.001      0.300
 N1B  C4B #20    F3B   38   37   11    0     117.292     -0.036      0.021     -0.001      0.300
 F3B  C4B #20    N1B   11   37   38    0     117.292     -0.036     -0.002      0.000      0.300
 C3B  N1B #22    C4B   37   38   37    0     116.414      1.008      0.021     -0.018     -0.342
 C4B  N1B #22    C3B   37   38   37    0     116.414      1.008      0.021     -0.018     -0.342

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2685


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C5   N2 #7         37 37 37 67         0.726       0.000      0.035
 C2   C1   N2   C5 #6         37 37 67 37        -0.721       0.000      0.035
 C5   C1   N2   C2 #2         37 37 67 37         0.721       0.000      0.035
 C1   C2   C3   F1 #9         37 37 37 11         0.298       0.000      0.035
 C1   C2   F1   C3 #3         37 37 11 37        -0.307       0.000      0.035
 C3   C2   F1   C1 #1         37 37 11 37         0.309       0.000      0.035
 C2   C3   N1   F2 #10        37 37 38 11        -0.093       0.000      0.035
 C2   C3   F2   N1 #4         37 37 11 38         0.088       0.000      0.035
 N1   C3   F2   C2 #2         38 37 11 37        -0.086       0.000      0.035
 N1   C4   C5   F3 #11        38 37 37 11        -0.093       0.000      0.035
 N1   C4   F3   C5 #6         38 37 11 37         0.087       0.000      0.035
 C5   C4   F3   N1 #4         37 37 11 38        -0.088       0.000      0.035
 C1   C5   C4   F4 #12        37 37 37 11        -0.298       0.000      0.035
 C1   C5   F4   C4 #5         37 37 11 37         0.307       0.000      0.035
 C4   C5   F4   C1 #1         37 37 11 37        -0.309       0.000      0.035
 C1   N2   O1   N2B #13       37 67 32 67         0.000       0.000      0.070
 C1   N2   N2B  O1 #8         37 67 67 32         0.000       0.000      0.070
 O1   N2   N2B  C1 #1         32 67 67 37         0.000       0.000      0.070
 N2   N2B  C1B  O1B #15       67 67 37 32         0.000       0.000      0.070
 N2   N2B  O1B  C1B #14       67 67 32 37         0.000       0.000      0.070
 C1B  N2B  O1B  N2 #7         37 67 32 67         0.000       0.000      0.070
 N2B  C1B  C2B  C5B #17       67 37 37 37        -0.723       0.000      0.035
 N2B  C1B  C5B  C2B #16       67 37 37 37         0.723       0.000      0.035
 C2B  C1B  C5B  N2B #13       37 37 37 67        -0.728       0.000      0.035
 C1B  C2B  C3B  F1B #19       37 37 37 11        -0.298       0.000      0.035
 C1B  C2B  F1B  C3B #18       37 37 11 37         0.307       0.000      0.035
 C3B  C2B  F1B  C1B #14       37 37 11 37        -0.309       0.000      0.035
 C1B  C5B  C4B  F4B #21       37 37 37 11         0.301       0.000      0.035
 C1B  C5B  F4B  C4B #20       37 37 11 37        -0.310       0.000      0.035
 C4B  C5B  F4B  C1B #14       37 37 11 37         0.313       0.000      0.035
 C2B  C3B  N1B  F2B #23       37 37 38 11         0.094       0.000      0.035
 C2B  C3B  F2B  N1B #22       37 37 11 38        -0.089       0.000      0.035
 N1B  C3B  F2B  C2B #16       38 37 11 37         0.087       0.000      0.035
 C5B  C4B  N1B  F3B #24       37 37 38 11        -0.096       0.000      0.035
 C5B  C4B  F3B  N1B #22       37 37 11 38         0.091       0.000      0.035
 N1B  C4B  F3B  C5B #17       38 37 11 37        -0.090       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0033


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      N1       37  37  37  38     0       0.144     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      F2       37  37  37  11     0    -179.962     0.000   0.000   7.000   0.000
 C1   C5 #6      C4 #5      N1       37  37  37  38     0      -0.144     0.000   0.000   7.000   0.000
 C1   C5 #6      C4 #5      F3       37  37  37  11     0     179.962     0.000   0.000   7.000   0.000
 C1   N2 #7      N2B #13    C1B      37  67  67  37     0    -179.999     0.000   0.000  12.000   0.000
 C1   N2 #7      N2B #13    O1B      37  67  67  32     0       0.000     0.000   0.000  12.000   0.000
 C2   C1 #1      C5 #6      C4       37  37  37  37     0       0.070     0.000   0.000   7.000   0.000
 C2   C1 #1      C5 #6      F4       37  37  37  11     0     179.723     0.000   0.000   7.000   0.000
 C2   C1 #1      N2 #7      O1       37  37  67  32     1      89.584     1.800   0.000   1.800   0.000
 C2   C1 #1      N2 #7      N2B      37  37  67  67     1     -90.415     1.800   0.000   1.800   0.000
 C2   C3 #3      N1 #4      C4       37  37  38  37     0      -0.207     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C5       37  37  37  37     0      -0.070     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N2       37  37  37  67     0    -179.233     0.001   0.000   7.000   0.000
 C3   N1 #4      C4 #5      C5       37  38  37  37     0       0.207     0.000   0.000   7.000   0.000
 C3   N1 #4      C4 #5      F3       37  38  37  11     0    -179.897     0.000   0.000   7.000   0.000
 N1   C3 #3      C2 #2      F1       38  37  37  11     0     179.794     0.000   0.000   7.000   0.000
 N1   C4 #5      C5 #6      F4       38  37  37  11     0    -179.795     0.000   0.000   7.000   0.000
 C4   N1 #4      C3 #3      F2       37  38  37  11     0     179.897     0.000   0.000   7.000   0.000
 C4   C5 #6      C1 #1      N2       37  37  37  67     0     179.234     0.001   0.000   7.000   0.000
 C5   C1 #1      C2 #2      F1       37  37  37  11     0    -179.723     0.000   0.000   7.000   0.000
 C5   C1 #1      N2 #7      O1       37  37  67  32     1     -89.585     1.800   0.000   1.800   0.000
 C5   C1 #1      N2 #7      N2B      37  37  67  67     1      90.415     1.800   0.000   1.800   0.000
 N2   C1 #1      C2 #2      F1       67  37  37  11     0       1.113     0.003   0.000   7.000   0.000
 N2   C1 #1      C5 #6      F4       67  37  37  11     0      -1.113     0.003   0.000   7.000   0.000
 N2   N2B #13    C1B #14    C2B      67  67  37  37     1      90.416     1.800   0.000   1.800   0.000
 N2   N2B #13    C1B #14    C5B      67  67  37  37     1     -90.418     1.800   0.000   1.800   0.000
 O1   N2 #7      N2B #13    C1B      32  67  67  37     0       0.001     0.000   0.000  12.000   0.000
 O1   N2 #7      N2B #13    O1B      32  67  67  32     0     180.000     0.000   0.000  12.000   0.000
 F1   C2 #2      C3 #3      F2       11  37  37  11     0      -0.311     0.000   0.000   7.000   0.000
 F3   C4 #5      C5 #6      F4       11  37  37  11     0       0.311     0.000   0.000   7.000   0.000
 N2B  C1B #14    C2B #16    C3B      67  37  37  37     0     179.232     0.001   0.000   7.000   0.000
 N2B  C1B #14    C2B #16    F1B      67  37  37  11     0      -1.114     0.003   0.000   7.000   0.000
 N2B  C1B #14    C5B #17    C4B      67  37  37  37     0    -179.234     0.001   0.000   7.000   0.000
 N2B  C1B #14    C5B #17    F4B      67  37  37  11     0       1.117     0.003   0.000   7.000   0.000
 C1B  C2B #16    C3B #18    N1B      37  37  37  38     0      -0.145     0.000   0.000   7.000   0.000
 C1B  C2B #16    C3B #18    F2B      37  37  37  11     0     179.962     0.000   0.000   7.000   0.000
 C1B  C5B #17    C4B #20    N1B      37  37  37  38     0       0.148     0.000   0.000   7.000   0.000
 C1B  C5B #17    C4B #20    F3B      37  37  37  11     0    -179.962     0.000   0.000   7.000   0.000
 O1B  N2B #13    C1B #14    C2B      32  67  37  37     1     -89.583     1.800   0.000   1.800   0.000
 O1B  N2B #13    C1B #14    C5B      32  67  37  37     1      89.584     1.800   0.000   1.800   0.000
 C2B  C1B #14    C5B #17    C4B      37  37  37  37     0      -0.073     0.000   0.000   7.000   0.000
 C2B  C1B #14    C5B #17    F4B      37  37  37  11     0    -179.722     0.000   0.000   7.000   0.000
 C2B  C3B #18    N1B #22    C4B      37  37  38  37     0       0.209     0.000   0.000   7.000   0.000
 C5B  C1B #14    C2B #16    C3B      37  37  37  37     0       0.071     0.000   0.000   7.000   0.000
 C5B  C1B #14    C2B #16    F1B      37  37  37  11     0     179.725     0.000   0.000   7.000   0.000
 C5B  C4B #20    N1B #22    C3B      37  37  38  37     0      -0.211     0.000   0.000   7.000   0.000
 C3B  N1B #22    C4B #20    F3B      37  38  37  11     0     179.898     0.000   0.000   7.000   0.000
 F1B  C2B #16    C3B #18    N1B      11  37  37  38     0    -179.796     0.000   0.000   7.000   0.000
 F1B  C2B #16    C3B #18    F2B      11  37  37  11     0       0.311     0.000   0.000   7.000   0.000
 C4B  N1B #22    C3B #18    F2B      37  38  37  11     0    -179.896     0.000   0.000   7.000   0.000
 F4B  C5B #17    C4B #20    N1B      11  37  37  38     0     179.795     0.000   0.000   7.000   0.000
 F4B  C5B #17    C4B #20    F3B      11  37  37  11     0      -0.315     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    14.4174


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    34.161    33.830    65.981   -32.152   -14.068    14.399

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      C1 #1       2.785    2.422    3.767   -1.345    1.525  3.995  0.065 
 C4 #5      C2 #2       2.728    4.977    7.135   -2.158    8.517  4.193  0.068 
 C5 #6      C3 #3       2.728    4.978    7.135   -2.158    8.517  4.193  0.068 
 N2 #7      C3 #3       3.684   -0.033    0.210   -0.243   22.044  4.035  0.067 
 N2 #7      N1 #4       4.213   -0.054    0.018   -0.072  -31.925  3.790  0.072 
 N2 #7      C4 #5       3.684   -0.033    0.210   -0.243   22.044  4.035  0.067 
 O1 #8      C2 #2       3.210    0.295    0.794   -0.499   -9.188  3.955  0.064 
 O1 #8      C3 #3       4.444   -0.046    0.014   -0.060  -23.389  3.955  0.064 
 O1 #8      C4 #5       4.444   -0.046    0.014   -0.060  -23.389  3.955  0.064 
 O1 #8      C5 #6       3.210    0.295    0.794   -0.499   -9.188  3.955  0.064 
 F1 #9      N1 #4       3.632   -0.055    0.032   -0.087    7.968  3.455  0.060 
 F1 #9      C4 #5       4.067   -0.039    0.018   -0.057   -7.663  3.797  0.045 
 F1 #9      C5 #6       3.626   -0.041    0.080   -0.120   -2.446  3.797  0.045 
 F1 #9      N2 #7       2.778    0.446    0.984   -0.539  -11.059  3.532  0.057 
 F1 #9      O1 #8       3.358   -0.066    0.070   -0.136   11.718  3.374  0.066 
 F2 #10     C1 #1       3.593   -0.038    0.090   -0.128    0.364  3.797  0.045 
 F2 #10     C4 #5       3.519   -0.030    0.116   -0.146   -6.630  3.797  0.045 
 F2 #10     C5 #6       4.068   -0.038    0.018   -0.057   -2.911  3.797  0.045 
 F2 #10     F1 #9       2.732   -0.040    0.250   -0.290    3.232  2.992  0.080 
 F3 #11     C1 #1       3.593   -0.038    0.090   -0.128    0.364  3.797  0.045 
 F3 #11     C2 #2       4.068   -0.038    0.018   -0.057   -2.911  3.797  0.045 
 F3 #11     C3 #3       3.519   -0.030    0.116   -0.146   -6.630  3.797  0.045 
 F4 #12     C2 #2       3.626   -0.041    0.080   -0.120   -2.446  3.797  0.045 
 F4 #12     C3 #3       4.067   -0.039    0.018   -0.057   -7.663  3.797  0.045 
 F4 #12     N1 #4       3.632   -0.055    0.032   -0.087    7.968  3.455  0.060 
 F4 #12     N2 #7       2.778    0.446    0.984   -0.539  -11.059  3.532  0.057 
 F4 #12     O1 #8       3.358   -0.066    0.070   -0.136   11.718  3.374  0.066 
 F4 #12     F3 #11      2.732   -0.040    0.250   -0.290    3.232  2.992  0.080 
 N2B #13    C2 #2       3.187    0.496    1.117   -0.622    9.664  4.035  0.067 
 N2B #13    C3 #3       4.415   -0.054    0.021   -0.074   24.581  4.035  0.067 
 N2B #13    C4 #5       4.415   -0.054    0.021   -0.074   24.581  4.035  0.067 
 N2B #13    C5 #6       3.187    0.496    1.117   -0.622    9.664  4.035  0.067 
 N2B #13    F1 #9       3.339   -0.049    0.115   -0.164  -12.306  3.532  0.057 
 N2B #13    F4 #12      3.339   -0.049    0.115   -0.164  -12.306  3.532  0.057 
 C1B #14    C1 #1       3.641    0.047    0.386   -0.340    0.053  4.193  0.068 
 C1B #14    C2 #2       4.464   -0.060    0.030   -0.090   -0.391  4.193  0.068 
 C1B #14    C5 #6       4.464   -0.060    0.030   -0.090   -0.391  4.193  0.068 
 C1B #14    O1 #8       2.644    3.650    5.374   -1.724    1.638  3.955  0.064 
 O1B #15    C1 #1       2.644    3.650    5.374   -1.724    1.638  3.955  0.064 
 O1B #15    C2 #2       3.289    0.179    0.605   -0.427  -11.962  3.955  0.064 
 O1B #15    C3 #3       4.286   -0.053    0.023   -0.076  -24.239  3.955  0.064 
 O1B #15    C4 #5       4.286   -0.053    0.023   -0.076  -24.239  3.955  0.064 
 O1B #15    C5 #6       3.289    0.179    0.606   -0.427  -11.962  3.955  0.064 
 O1B #15    O1 #8       3.438   -0.067    0.146   -0.213   28.607  3.620  0.076 
 O1B #15    F1 #9       3.556   -0.060    0.033   -0.093   11.076  3.374  0.066 
 O1B #15    F4 #12      3.556   -0.060    0.033   -0.093   11.076  3.374  0.066 
 C2B #16    C1 #1       4.464   -0.060    0.030   -0.090   -0.391  4.193  0.068 
 C2B #16    N2 #7       3.187    0.496    1.117   -0.622    9.664  4.035  0.067 
 C2B #16    O1 #8       3.289    0.179    0.605   -0.427  -11.962  3.955  0.064 
 C2B #16    O1B #15     3.210    0.295    0.794   -0.499   -9.188  3.955  0.064 
 C5B #17    C1 #1       4.464   -0.060    0.030   -0.090   -0.391  4.193  0.068 
 C5B #17    N2 #7       3.187    0.496    1.117   -0.622    9.664  4.035  0.067 
 C5B #17    O1 #8       3.289    0.179    0.605   -0.427  -11.962  3.955  0.064 
 C5B #17    O1B #15     3.210    0.295    0.794   -0.499   -9.188  3.955  0.064 
 C3B #18    N2 #7       4.415   -0.054    0.021   -0.074   24.581  4.035  0.067 
 C3B #18    O1 #8       4.286   -0.053    0.023   -0.076  -24.239  3.955  0.064 
 C3B #18    N2B #13     3.684   -0.033    0.210   -0.243   22.044  4.035  0.067 
 C3B #18    O1B #15     4.444   -0.046    0.014   -0.060  -23.389  3.955  0.064 
 C3B #18    C5B #17     2.728    4.978    7.135   -2.158    8.517  4.193  0.068 
 F1B #19    N2 #7       3.339   -0.049    0.115   -0.164  -12.306  3.532  0.057 
 F1B #19    O1 #8       3.556   -0.060    0.033   -0.093   11.076  3.374  0.066 
 F1B #19    N2B #13     2.778    0.446    0.984   -0.539  -11.059  3.532  0.057 
 F1B #19    O1B #15     3.358   -0.066    0.070   -0.136   11.718  3.374  0.066 
 F1B #19    C5B #17     3.626   -0.041    0.080   -0.120   -2.446  3.797  0.045 
 C4B #20    N2 #7       4.415   -0.054    0.021   -0.074   24.581  4.035  0.067 
 C4B #20    O1 #8       4.286   -0.053    0.023   -0.076  -24.239  3.955  0.064 
 C4B #20    N2B #13     3.684   -0.033    0.210   -0.243   22.044  4.035  0.067 
 C4B #20    O1B #15     4.444   -0.046    0.014   -0.060  -23.389  3.955  0.064 
 C4B #20    C2B #16     2.728    4.978    7.135   -2.158    8.517  4.193  0.068 
 C4B #20    F1B #19     4.067   -0.039    0.018   -0.057   -7.663  3.797  0.045 
 F4B #21    N2 #7       3.339   -0.049    0.115   -0.164  -12.306  3.532  0.057 
 F4B #21    O1 #8       3.556   -0.060    0.033   -0.093   11.076  3.374  0.066 
 F4B #21    N2B #13     2.778    0.446    0.985   -0.539  -11.059  3.532  0.057 
 F4B #21    O1B #15     3.358   -0.066    0.070   -0.136   11.718  3.374  0.066 
 F4B #21    C2B #16     3.626   -0.041    0.080   -0.120   -2.446  3.797  0.045 
 F4B #21    C3B #18     4.067   -0.039    0.018   -0.057   -7.663  3.797  0.045 
 N1B #22    N2B #13     4.213   -0.054    0.018   -0.072  -31.925  3.790  0.072 
 N1B #22    C1B #14     2.785    2.422    3.766   -1.344    1.525  3.995  0.065 
 N1B #22    F1B #19     3.632   -0.055    0.032   -0.087    7.968  3.455  0.060 
 N1B #22    F4B #21     3.632   -0.055    0.032   -0.087    7.968  3.455  0.060 
 F2B #23    C1B #14     3.593   -0.038    0.090   -0.128    0.364  3.797  0.045 
 F2B #23    C5B #17     4.068   -0.038    0.018   -0.057   -2.911  3.797  0.045 
 F2B #23    F1B #19     2.732   -0.040    0.250   -0.290    3.232  2.992  0.080 
 F2B #23    C4B #20     3.519   -0.030    0.116   -0.146   -6.630  3.797  0.045 
 F3B #24    C1B #14     3.593   -0.038    0.090   -0.128    0.364  3.797  0.045 
 F3B #24    C2B #16     4.068   -0.038    0.018   -0.057   -2.911  3.797  0.045 
 F3B #24    C3B #18     3.519   -0.030    0.116   -0.146   -6.630  3.797  0.045 
 F3B #24    F4B #21     2.732   -0.040    0.250   -0.290    3.232  2.992  0.080 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIMLEX01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    O1 #2        35    F1 #3        11    F2 #4        11
 F3 #5        11
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     O1 #2       OM     F1 #3       F      F2 #4       F   
 F3 #5       F   
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.947    O1 #2     -0.927    F1 #3     -0.340    F2 #4     -0.340
 F3 #5     -0.340
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2     -1.000    F1 #3      0.000    F2 #4      0.000
 F3 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.26622
 
 Bond Stretching          0.03710
 Angle Bending            0.30365
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.07453
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  2.59E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #2          1   35     0      1.305    1.307   -0.002     0.003     7.915
 C1 #1      F1 #3          1   11     0      1.355    1.360   -0.005     0.011     6.011
 C1 #1      F2 #4          1   11     0      1.355    1.360   -0.005     0.011     6.011
 C1 #1      F3 #5          1   11     0      1.355    1.360   -0.005     0.011     6.011

      TOTAL BOND STRAIN ENERGY =     0.0371


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      F1    35    1   11    0     111.576    110.367      1.209      0.049      1.556
 O1   C1 #1      F2    35    1   11    0     111.576    110.367      1.209      0.049      1.556
 O1   C1 #1      F3    35    1   11    0     111.576    110.367      1.209      0.049      1.556
 F1   C1 #1      F2    11    1   11    0     107.287    106.081      1.206      0.052      1.638
 F1   C1 #1      F3    11    1   11    0     107.287    106.081      1.206      0.052      1.638
 F2   C1 #1      F3    11    1   11    0     107.287    106.081      1.206      0.052      1.638

     TOTAL ANGLE STRAIN ENERGY =     0.3037


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      F1    35    1   11    0     111.576      1.209     -0.002     -0.002      0.300
 F1   C1 #1      O1    11    1   35    0     111.576      1.209     -0.005     -0.005      0.300
 O1   C1 #1      F2    35    1   11    0     111.576      1.209     -0.002     -0.002      0.300
 F2   C1 #1      O1    11    1   35    0     111.576      1.209     -0.005     -0.005      0.300
 O1   C1 #1      F3    35    1   11    0     111.576      1.209     -0.002     -0.002      0.300
 F3   C1 #1      O1    11    1   35    0     111.576      1.209     -0.005     -0.005      0.300
 F1   C1 #1      F2    11    1   11    0     107.287      1.206     -0.005     -0.009      0.586
 F2   C1 #1      F1    11    1   11    0     107.287      1.206     -0.005     -0.009      0.586
 F1   C1 #1      F3    11    1   11    0     107.287      1.206     -0.005     -0.009      0.586
 F3   C1 #1      F1    11    1   11    0     107.287      1.206     -0.005     -0.009      0.586
 F2   C1 #1      F3    11    1   11    0     107.287      1.206     -0.005     -0.009      0.586
 F3   C1 #1      F2    11    1   11    0     107.287      1.206     -0.005     -0.009      0.586

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0745


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KINKUN

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    N1 #2        40    C1 #3         1    C2 #4         2
 C3 #5         2    C4 #6         1    C5 #7         2    C6 #8         2
 C7 #9         4    N2 #10       42    S1 #11       15    C8 #12        1
 C9 #13        1    C10 #14       1    C11 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5    H16 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     N1 #2       NC=C   C1 #3       CR     C2 #4       C=C 
 C3 #5       C=C    C4 #6       CR     C5 #7       C=C    C6 #8       C=C 
 C7 #9       CSP    N2 #10      NSP    S1 #11      S      C8 #12      CR  
 C9 #13      CR     C10 #14     CR     C11 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC     H16 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.259    N1 #2     -0.490    C1 #3      0.507    C2 #4     -0.288
 C3 #5     -0.288    C4 #6      0.418    C5 #7     -0.050    C6 #8      0.166
 C7 #9      0.492    N2 #10    -0.557    S1 #11    -0.331    C8 #12     0.230
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.150    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N2 #10     0.000    S1 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     85.26987
 
 Bond Stretching          2.56460
 Angle Bending            5.47901
 Out-of-Plane Bending    -0.20015
 Stretch-Bend             0.91171
 Bond Torsion
     Rotatable Bonds      6.70654
     Ring Bonds          -5.23969
     Total Torsion        1.46685
 Nonbonded
     vdW Repulsion       53.38906
     vdW Attraction     -31.73828
     Net vdW             21.65078
 Electrostatic           53.39706
 
     RMS gradient =  1.11E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #2          6   40     0      1.408    1.389    0.019     0.117     4.609
 O1 #1      C4 #6          6    1     0      1.440    1.418    0.022     0.163     5.047
 N1 #2      C1 #3         40    1     0      1.474    1.446    0.028     0.254     4.922
 N1 #2      C5 #7         40    2     0      1.389    1.370    0.019     0.146     6.110
 C1 #3      C2 #4          1    2     0      1.505    1.482    0.023     0.163     4.539
 C1 #3      H1 #16         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #3      H2 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #4      C3 #5          2    2     0      1.343    1.333    0.010     0.070     9.505
 C2 #4      H3 #18         2    5     0      1.085    1.083    0.002     0.001     5.170
 C3 #5      C4 #6          2    1     0      1.504    1.482    0.022     0.145     4.539
 C3 #5      H4 #19         2    5     0      1.084    1.083    0.001     0.001     5.170
 C4 #6      H5 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #6      H6 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #7      C6 #8          2    2     0      1.349    1.333    0.016     0.171     9.505
 C5 #7      H7 #22         2    5     0      1.091    1.083    0.008     0.021     5.170
 C6 #8      C7 #9          2    4     1      1.432    1.415    0.017     0.117     5.657
 C6 #8      S1 #11         2   15     0      1.744    1.720    0.024     0.160     3.896
 C7 #9      N2 #10         4   42     0      1.161    1.160    0.001     0.003    16.582
 S1 #11     C8 #12        15    1     0      1.846    1.805    0.041     0.320     2.893
 C8 #12     C9 #13         1    1     0      1.534    1.508    0.026     0.197     4.258
 C8 #12     C10 #14        1    1     0      1.534    1.508    0.026     0.194     4.258
 C8 #12     C11 #15        1    1     0      1.539    1.508    0.031     0.283     4.258
 C9 #13     H8 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H9 #24         1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #13     H10 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #14    H11 #26        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #14    H12 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #14    H13 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    H14 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #15    H15 #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #15    H16 #31        1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     2.5646


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C4    40    6    1    0     108.002    103.733      4.269      0.666      1.719
 O1   N1 #2      C1     6   40    1    0     111.668    109.742      1.926      0.114      1.421
 O1   N1 #2      C5     6   40    2    0     118.468    115.626      2.842      0.228      1.316
 C1   N1 #2      C5     1   40    2    0     122.648    118.873      3.775      0.304      0.998
 N1   C1 #3      C2    40    1    2    0     109.140    108.270      0.870      0.019      1.149
 N1   C1 #3      H1    40    1    5    0     110.403    109.870      0.533      0.004      0.719
 N1   C1 #3      H2    40    1    5    0     109.855    109.870     -0.015      0.000      0.719
 C2   C1 #3      H1     2    1    5    0     110.237    110.292     -0.055      0.000      0.632
 C2   C1 #3      H2     2    1    5    0     108.605    110.292     -1.687      0.040      0.632
 H1   C1 #3      H2     5    1    5    0     108.574    108.836     -0.262      0.001      0.516
 C1   C2 #4      C3     1    2    2    0     121.638    122.141     -0.503      0.004      0.672
 C1   C2 #4      H3     1    2    5    0     117.793    120.108     -2.315      0.053      0.446
 C3   C2 #4      H3     2    2    5    0     120.548    121.004     -0.456      0.002      0.535
 C2   C3 #5      C4     2    2    1    0     120.540    122.141     -1.601      0.038      0.672
 C2   C3 #5      H4     2    2    5    0     121.155    121.004      0.151      0.000      0.535
 C4   C3 #5      H4     1    2    5    0     118.305    120.108     -1.803      0.032      0.446
 O1   C4 #6      C3     6    1    2    0     110.785    108.699      2.086      0.101      1.074
 O1   C4 #6      H5     6    1    5    0     106.906    108.577     -1.671      0.048      0.781
 O1   C4 #6      H6     6    1    5    0     109.980    108.577      1.403      0.033      0.781
 C3   C4 #6      H5     2    1    5    0     109.500    110.292     -0.792      0.009      0.632
 C3   C4 #6      H6     2    1    5    0     111.213    110.292      0.921      0.012      0.632
 H5   C4 #6      H6     5    1    5    0     108.328    108.836     -0.508      0.003      0.516
 N1   C5 #7      C6    40    2    2    0     133.643    126.830      6.813      0.749      0.773
 N1   C5 #7      H7    40    2    5    0     109.254    112.322     -3.068      0.120      0.568
 C6   C5 #7      H7     2    2    5    0     117.080    121.004     -3.924      0.186      0.535
 C5   C6 #8      C7     2    2    4    1     117.676    121.053     -3.377      0.231      0.902
 C5   C6 #8      S1     2    2   15    0     123.262    121.553      1.709      0.059      0.931
 C7   C6 #8      S1     4    2   15    1     118.841    122.447     -3.606      0.265      0.906
 C6   C7 #9      N2     2    4   42    1     178.648    180.000     -1.352      0.019      0.474
 C6   S1 #11     C8     2   15    1    0     103.908     97.853      6.055      1.017      1.321
 S1   C8 #12     C9    15    1    1    0     110.832    107.397      3.435      0.188      0.743
 S1   C8 #12     C10   15    1    1    0     112.369    107.397      4.972      0.389      0.743
 S1   C8 #12     C11   15    1    1    0     105.820    107.397     -1.577      0.041      0.743
 C9   C8 #12     C10    1    1    1    0     110.321    109.608      0.713      0.009      0.851
 C9   C8 #12     C11    1    1    1    0     108.633    109.608     -0.975      0.018      0.851
 C10  C8 #12     C11    1    1    1    0     108.683    109.608     -0.925      0.016      0.851
 C8   C9 #13     H8     1    1    5    0     111.880    110.549      1.331      0.024      0.636
 C8   C9 #13     H9     1    1    5    0     110.587    110.549      0.038      0.000      0.636
 C8   C9 #13     H10    1    1    5    0     112.194    110.549      1.645      0.037      0.636
 H8   C9 #13     H9     5    1    5    0     107.104    108.836     -1.732      0.034      0.516
 H8   C9 #13     H10    5    1    5    0     108.384    108.836     -0.452      0.002      0.516
 H9   C9 #13     H10    5    1    5    0     106.411    108.836     -2.425      0.068      0.516
 C8   C10 #14    H11    1    1    5    0     110.514    110.549     -0.035      0.000      0.636
 C8   C10 #14    H12    1    1    5    0     112.286    110.549      1.737      0.042      0.636
 C8   C10 #14    H13    1    1    5    0     111.814    110.549      1.265      0.022      0.636
 H11  C10 #14    H12    5    1    5    0     106.613    108.836     -2.223      0.057      0.516
 H11  C10 #14    H13    5    1    5    0     106.874    108.836     -1.962      0.044      0.516
 H12  C10 #14    H13    5    1    5    0     108.459    108.836     -0.377      0.002      0.516
 C8   C11 #15    H14    1    1    5    0     111.788    110.549      1.239      0.021      0.636
 C8   C11 #15    H15    1    1    5    0     111.874    110.549      1.325      0.024      0.636
 C8   C11 #15    H16    1    1    5    0     110.786    110.549      0.237      0.001      0.636
 H14  C11 #15    H15    5    1    5    0     108.136    108.836     -0.700      0.006      0.516
 H14  C11 #15    H16    5    1    5    0     107.009    108.836     -1.827      0.038      0.516
 H15  C11 #15    H16    5    1    5    0     107.000    108.836     -1.836      0.039      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.4790


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C4    40    6    1    0     108.002      4.269      0.019      0.062      0.300
 C4   O1 #1      N1     1    6   40    0     108.002      4.269      0.022      0.070      0.300
 O1   N1 #2      C1     6   40    1    0     111.668      1.926      0.019      0.028      0.300
 C1   N1 #2      O1     1   40    6    0     111.668      1.926      0.028      0.040      0.300
 O1   N1 #2      C5     6   40    2    0     118.468      2.842      0.019      0.041      0.300
 C5   N1 #2      O1     2   40    6    0     118.468      2.842      0.019      0.040      0.300
 C1   N1 #2      C5     1   40    2    0     122.648      3.775      0.028      0.078      0.300
 C5   N1 #2      C1     2   40    1    0     122.648      3.775      0.019      0.053      0.300
 N1   C1 #3      C2    40    1    2    0     109.140      0.870      0.028      0.018      0.300
 C2   C1 #3      N1     2    1   40    0     109.140      0.870      0.023      0.015      0.300
 N1   C1 #3      H1    40    1    5    0     110.403      0.533      0.028      0.012      0.335
 H1   C1 #3      N1     5    1   40    0     110.403      0.533      0.002      0.000      0.023
 N1   C1 #3      H2    40    1    5    0     109.855     -0.015      0.028      0.000      0.335
 H2   C1 #3      N1     5    1   40    0     109.855     -0.015      0.003      0.000      0.023
 C2   C1 #3      H1     2    1    5    0     110.237     -0.055      0.023     -0.001      0.234
 H1   C1 #3      C2     5    1    2    0     110.237     -0.055      0.002      0.000      0.088
 C2   C1 #3      H2     2    1    5    0     108.605     -1.687      0.023     -0.023      0.234
 H2   C1 #3      C2     5    1    2    0     108.605     -1.687      0.003     -0.001      0.088
 H1   C1 #3      H2     5    1    5    0     108.574     -0.262      0.002      0.000      0.115
 H2   C1 #3      H1     5    1    5    0     108.574     -0.262      0.003      0.000      0.115
 C1   C2 #4      C3     1    2    2    0     121.638     -0.503      0.023     -0.006      0.203
 C3   C2 #4      C1     2    2    1    0     121.638     -0.503      0.010     -0.003      0.207
 C1   C2 #4      H3     1    2    5    0     117.793     -2.315      0.023     -0.029      0.215
 H3   C2 #4      C1     5    2    1    0     117.793     -2.315      0.002     -0.001      0.128
 C3   C2 #4      H3     2    2    5    0     120.548     -0.456      0.010     -0.002      0.207
 H3   C2 #4      C3     5    2    2    0     120.548     -0.456      0.002      0.000      0.157
 C2   C3 #5      C4     2    2    1    0     120.540     -1.601      0.010     -0.009      0.207
 C4   C3 #5      C2     1    2    2    0     120.540     -1.601      0.022     -0.018      0.203
 C2   C3 #5      H4     2    2    5    0     121.155      0.151      0.010      0.001      0.207
 H4   C3 #5      C2     5    2    2    0     121.155      0.151      0.001      0.000      0.157
 C4   C3 #5      H4     1    2    5    0     118.305     -1.803      0.022     -0.021      0.215
 H4   C3 #5      C4     5    2    1    0     118.305     -1.803      0.001     -0.001      0.128
 O1   C4 #6      C3     6    1    2    0     110.785      2.086      0.022      0.044      0.387
 C3   C4 #6      O1     2    1    6    0     110.785      2.086      0.022      0.021      0.183
 O1   C4 #6      H5     6    1    5    0     106.906     -1.671      0.022     -0.040      0.436
 H5   C4 #6      O1     5    1    6    0     106.906     -1.671      0.001      0.000      0.013
 O1   C4 #6      H6     6    1    5    0     109.980      1.403      0.022      0.033      0.436
 H6   C4 #6      O1     5    1    6    0     109.980      1.403      0.003      0.000      0.013
 C3   C4 #6      H5     2    1    5    0     109.500     -0.792      0.022     -0.010      0.234
 H5   C4 #6      C3     5    1    2    0     109.500     -0.792      0.001      0.000      0.088
 C3   C4 #6      H6     2    1    5    0     111.213      0.921      0.022      0.012      0.234
 H6   C4 #6      C3     5    1    2    0     111.213      0.921      0.003      0.001      0.088
 H5   C4 #6      H6     5    1    5    0     108.328     -0.508      0.001      0.000      0.115
 H6   C4 #6      H5     5    1    5    0     108.328     -0.508      0.003      0.000      0.115
 N1   C5 #7      C6    40    2    2    0     133.643      6.813      0.019      0.124      0.390
 C6   C5 #7      N1     2    2   40    0     133.643      6.813      0.016      0.080      0.289
 N1   C5 #7      H7    40    2    5    0     109.254     -3.068      0.019     -0.066      0.463
 H7   C5 #7      N1     5    2   40    0     109.254     -3.068      0.008     -0.004      0.070
 C6   C5 #7      H7     2    2    5    0     117.080     -3.924      0.016     -0.033      0.207
 H7   C5 #7      C6     5    2    2    0     117.080     -3.924      0.008     -0.012      0.157
 C5   C6 #8      C7     2    2    4    2     117.676     -3.377      0.016     -0.041      0.300
 C7   C6 #8      C5     4    2    2    2     117.676     -3.377      0.017     -0.044      0.300
 C5   C6 #8      S1     2    2   15    0     123.262      1.709      0.016      0.021      0.300
 S1   C6 #8      C5    15    2    2    0     123.262      1.709      0.024      0.053      0.500
 C7   C6 #8      S1     4    2   15    1     118.841     -3.606      0.017     -0.047      0.300
 S1   C6 #8      C7    15    2    4    1     118.841     -3.606      0.024     -0.111      0.500
 C6   S1 #11     C8     2   15    1    0     103.908      6.055      0.024      0.112      0.300
 C8   S1 #11     C6     1   15    2    0     103.908      6.055      0.041      0.186      0.300
 S1   C8 #12     C9    15    1    1    0     110.832      3.435      0.041      0.076      0.217
 C9   C8 #12     S1     1    1   15    0     110.832      3.435      0.026      0.031      0.139
 S1   C8 #12     C10   15    1    1    0     112.369      4.972      0.041      0.111      0.217
 C10  C8 #12     S1     1    1   15    0     112.369      4.972      0.026      0.045      0.139
 S1   C8 #12     C11   15    1    1    0     105.820     -1.577      0.041     -0.035      0.217
 C11  C8 #12     S1     1    1   15    0     105.820     -1.577      0.031     -0.017      0.139
 C9   C8 #12     C10    1    1    1    0     110.321      0.713      0.026      0.010      0.206
 C10  C8 #12     C9     1    1    1    0     110.321      0.713      0.026      0.010      0.206
 C9   C8 #12     C11    1    1    1    0     108.633     -0.975      0.026     -0.013      0.206
 C11  C8 #12     C9     1    1    1    0     108.633     -0.975      0.031     -0.016      0.206
 C10  C8 #12     C11    1    1    1    0     108.683     -0.925      0.026     -0.012      0.206
 C11  C8 #12     C10    1    1    1    0     108.683     -0.925      0.031     -0.015      0.206
 C8   C9 #13     H8     1    1    5    0     111.880      1.331      0.026      0.020      0.227
 H8   C9 #13     C8     5    1    1    0     111.880      1.331      0.003      0.001      0.070
 C8   C9 #13     H9     1    1    5    0     110.587      0.038      0.026      0.001      0.227
 H9   C9 #13     C8     5    1    1    0     110.587      0.038      0.004      0.000      0.070
 C8   C9 #13     H10    1    1    5    0     112.194      1.645      0.026      0.024      0.227
 H10  C9 #13     C8     5    1    1    0     112.194      1.645      0.001      0.000      0.070
 H8   C9 #13     H9     5    1    5    0     107.104     -1.732      0.003     -0.002      0.115
 H9   C9 #13     H8     5    1    5    0     107.104     -1.732      0.004     -0.002      0.115
 H8   C9 #13     H10    5    1    5    0     108.384     -0.452      0.003      0.000      0.115
 H10  C9 #13     H8     5    1    5    0     108.384     -0.452      0.001      0.000      0.115
 H9   C9 #13     H10    5    1    5    0     106.411     -2.425      0.004     -0.003      0.115
 H10  C9 #13     H9     5    1    5    0     106.411     -2.425      0.001     -0.001      0.115
 C8   C10 #14    H11    1    1    5    0     110.514     -0.035      0.026     -0.001      0.227
 H11  C10 #14    C8     5    1    1    0     110.514     -0.035      0.004      0.000      0.070
 C8   C10 #14    H12    1    1    5    0     112.286      1.737      0.026      0.026      0.227
 H12  C10 #14    C8     5    1    1    0     112.286      1.737      0.002      0.001      0.070
 C8   C10 #14    H13    1    1    5    0     111.814      1.265      0.026      0.019      0.227
 H13  C10 #14    C8     5    1    1    0     111.814      1.265      0.002      0.000      0.070
 H11  C10 #14    H12    5    1    5    0     106.613     -2.223      0.004     -0.002      0.115
 H12  C10 #14    H11    5    1    5    0     106.613     -2.223      0.002     -0.001      0.115
 H11  C10 #14    H13    5    1    5    0     106.874     -1.962      0.004     -0.002      0.115
 H13  C10 #14    H11    5    1    5    0     106.874     -1.962      0.002     -0.001      0.115
 H12  C10 #14    H13    5    1    5    0     108.459     -0.377      0.002      0.000      0.115
 H13  C10 #14    H12    5    1    5    0     108.459     -0.377      0.002      0.000      0.115
 C8   C11 #15    H14    1    1    5    0     111.788      1.239      0.031      0.022      0.227
 H14  C11 #15    C8     5    1    1    0     111.788      1.239      0.004      0.001      0.070
 C8   C11 #15    H15    1    1    5    0     111.874      1.325      0.031      0.024      0.227
 H15  C11 #15    C8     5    1    1    0     111.874      1.325      0.004      0.001      0.070
 C8   C11 #15    H16    1    1    5    0     110.786      0.237      0.031      0.004      0.227
 H16  C11 #15    C8     5    1    1    0     110.786      0.237      0.004      0.000      0.070
 H14  C11 #15    H15    5    1    5    0     108.136     -0.700      0.004     -0.001      0.115
 H15  C11 #15    H14    5    1    5    0     108.136     -0.700      0.004     -0.001      0.115
 H14  C11 #15    H16    5    1    5    0     107.009     -1.827      0.004     -0.002      0.115
 H16  C11 #15    H14    5    1    5    0     107.009     -1.827      0.004     -0.002      0.115
 H15  C11 #15    H16    5    1    5    0     107.000     -1.836      0.004     -0.002      0.115
 H16  C11 #15    H15    5    1    5    0     107.000     -1.836      0.004     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9117


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C1   C5 #7          6 40  1  2        25.110      -0.069     -0.005
 O1   N1   C5   C1 #3          6 40  2  1       -26.655      -0.078     -0.005
 C1   N1   C5   O1 #1          1 40  2  6        27.929      -0.086     -0.005
 C1   C2   C3   H3 #18         1  2  2  5        -1.443       0.001      0.013
 C1   C2   H3   C3 #5          1  2  5  2         1.389       0.001      0.013
 C3   C2   H3   C1 #3          2  2  5  1        -1.426       0.001      0.013
 C2   C3   C4   H4 #19         2  2  1  5         0.180       0.000      0.013
 C2   C3   H4   C4 #6          2  2  5  1        -0.181       0.000      0.013
 C4   C3   H4   C2 #4          1  2  5  2         0.176       0.000      0.013
 N1   C5   C6   H7 #22        40  2  2  5         1.719       0.001      0.012
 N1   C5   H7   C6 #8         40  2  5  2        -1.318       0.000      0.012
 C6   C5   H7   N1 #2          2  2  5 40         1.397       0.001      0.012
 C5   C6   C7   S1 #11         2  2  4 15        -4.574       0.009      0.020
 C5   C6   S1   C7 #9          2  2 15  4         4.845       0.010      0.020
 C7   C6   S1   C5 #7          4  2 15  2        -4.625       0.009      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2001


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #2      C1 #3      C2        6  40   1   2     0      48.865     0.021   0.000   0.000   0.250
 O1   N1 #2      C1 #3      H1        6  40   1   5     0     -72.451     0.026   0.000   0.000   0.250
 O1   N1 #2      C1 #3      H2        6  40   1   5     0     167.836     0.025   0.000   0.000   0.250
 O1   N1 #2      C5 #7      C6        6  40   2   2     0     -25.431     0.682   0.000   3.700   0.000
 O1   N1 #2      C5 #7      H7        6  40   2   5     0     156.391     0.593   0.000   3.700   0.000
 O1   C4 #6      C3 #5      C2        6   1   2   2     0     -18.510    -0.254   0.425   0.168  -0.875
 O1   C4 #6      C3 #5      H4        6   1   2   5     0     161.286     0.102   0.000   0.136   0.396
 N1   O1 #1      C4 #6      C3       40   6   1   2     0      54.335     0.004   0.000   0.000   0.200
 N1   O1 #1      C4 #6      H5       40   6   1   5     0     173.580     0.006   0.000   0.000   0.200
 N1   O1 #1      C4 #6      H6       40   6   1   5     0     -69.019     0.011   0.000   0.000   0.200
 N1   C1 #3      C2 #4      C3       40   1   2   2     0     -11.401    -0.594   0.000   0.000  -0.650
 N1   C1 #3      C2 #4      H3       40   1   2   5     0     166.968     0.000   0.000   0.000   0.000
 N1   C5 #7      C6 #8      C7       40   2   2   4     0    -177.104     0.031   0.000  12.000   0.000
 N1   C5 #7      C6 #8      S1       40   2   2  15     0      -2.577     0.024   0.000  12.000   0.000
 C1   N1 #2      O1 #1      C4        1  40   6   1     0     -72.909     0.030   0.000   0.000   0.274
 C1   N1 #2      C5 #7      C6        1  40   2   2     0    -173.235     0.051   0.000   3.700   0.000
 C1   N1 #2      C5 #7      H7        1  40   2   5     0       8.586     0.082   0.000   3.700   0.000
 C1   C2 #4      C3 #5      C4        1   2   2   1     0      -2.676    -0.377  -0.403  12.000   0.000
 C1   C2 #4      C3 #5      H4        1   2   2   5     0     177.534     0.022   0.000  12.000   0.000
 C2   C1 #3      N1 #2      C5        2   1  40   2     0    -161.400     0.055   0.000   0.000   0.250
 C2   C3 #5      C4 #6      H5        2   2   1   5     0    -136.181    -0.571   0.501  -0.410  -0.535
 C2   C3 #5      C4 #6      H6        2   2   1   5     0     104.130    -0.644   0.501  -0.410  -0.535
 C3   C2 #4      C1 #3      H1        2   2   1   5     0     110.016    -0.696   0.501  -0.410  -0.535
 C3   C2 #4      C1 #3      H2        2   2   1   5     0    -131.147    -0.638   0.501  -0.410  -0.535
 C4   O1 #1      N1 #2      C5        1   6  40   2     0     135.955     0.229   0.000   0.000   0.274
 C4   C3 #5      C2 #4      H3        1   2   2   5     0     178.999     0.004   0.000  12.000   0.000
 C5   N1 #2      C1 #3      H1        2  40   1   5     0      77.284     0.048   0.000   0.000   0.250
 C5   N1 #2      C1 #3      H2        2  40   1   5     0     -42.428     0.049   0.000   0.000   0.250
 C5   C6 #8      S1 #11     C8        2   2  15   1     0     106.637     1.306   0.000   1.423   0.000
 C6   S1 #11     C8 #12     C9        2  15   1   1     0      72.764     0.043   0.000   0.000   0.400
 C6   S1 #11     C8 #12     C10       2  15   1   1     0     -51.181     0.021   0.000   0.000   0.400
 C6   S1 #11     C8 #12     C11       2  15   1   1     0    -169.647     0.029   0.000   0.000   0.400
 C7   C6 #8      C5 #7      H7        4   2   2   5     0       0.965     0.003   0.000  12.000   0.000
 C7   C6 #8      S1 #11     C8        4   2  15   1     2     -78.897     1.370   0.000   1.423   0.000
 S1   C6 #8      C5 #7      H7       15   2   2   5     0     175.492     0.074   0.000  12.000   0.000
 S1   C8 #12     C9 #13     H8       15   1   1   5     0      51.914     0.540   1.142  -0.644   0.367
 S1   C8 #12     C9 #13     H9       15   1   1   5     0     171.215     0.011   1.142  -0.644   0.367
 S1   C8 #12     C9 #13     H10      15   1   1   5     0     -70.153     0.220   1.142  -0.644   0.367
 S1   C8 #12     C10 #14    H11      15   1   1   5     0    -176.277     0.002   1.142  -0.644   0.367
 S1   C8 #12     C10 #14    H12      15   1   1   5     0      64.825     0.292   1.142  -0.644   0.367
 S1   C8 #12     C10 #14    H13      15   1   1   5     0     -57.358     0.424   1.142  -0.644   0.367
 S1   C8 #12     C11 #15    H14      15   1   1   5     0      60.987     0.356   1.142  -0.644   0.367
 S1   C8 #12     C11 #15    H15      15   1   1   5     0     -60.459     0.365   1.142  -0.644   0.367
 S1   C8 #12     C11 #15    H16      15   1   1   5     0    -179.759     0.000   1.142  -0.644   0.367
 C9   C8 #12     C10 #14    H11       1   1   1   5     0      59.494     0.014   0.639  -0.630   0.264
 C9   C8 #12     C10 #14    H12       1   1   1   5     0     -59.404     0.015   0.639  -0.630   0.264
 C9   C8 #12     C10 #14    H13       1   1   1   5     0     178.413     0.000   0.639  -0.630   0.264
 C9   C8 #12     C11 #15    H14       1   1   1   5     0    -179.961     0.000   0.639  -0.630   0.264
 C9   C8 #12     C11 #15    H15       1   1   1   5     0      58.593     0.027   0.639  -0.630   0.264
 C9   C8 #12     C11 #15    H16       1   1   1   5     0     -60.706    -0.003   0.639  -0.630   0.264
 C10  C8 #12     C9 #13     H8        1   1   1   5     0     177.023     0.000   0.639  -0.630   0.264
 C10  C8 #12     C9 #13     H9        1   1   1   5     0     -63.676    -0.042   0.639  -0.630   0.264
 C10  C8 #12     C9 #13     H10       1   1   1   5     0      54.956     0.085   0.639  -0.630   0.264
 C10  C8 #12     C11 #15    H14       1   1   1   5     0     -59.902     0.008   0.639  -0.630   0.264
 C10  C8 #12     C11 #15    H15       1   1   1   5     0     178.652     0.000   0.639  -0.630   0.264
 C10  C8 #12     C11 #15    H16       1   1   1   5     0      59.353     0.016   0.639  -0.630   0.264
 C11  C8 #12     C9 #13     H8        1   1   1   5     0     -63.942    -0.046   0.639  -0.630   0.264
 C11  C8 #12     C9 #13     H9        1   1   1   5     0      55.360     0.079   0.639  -0.630   0.264
 C11  C8 #12     C9 #13     H10       1   1   1   5     0     173.992     0.001   0.639  -0.630   0.264
 C11  C8 #12     C10 #14    H11       1   1   1   5     0     -59.511     0.014   0.639  -0.630   0.264
 C11  C8 #12     C10 #14    H12       1   1   1   5     0    -178.408     0.000   0.639  -0.630   0.264
 C11  C8 #12     C10 #14    H13       1   1   1   5     0      59.409     0.015   0.639  -0.630   0.264
 H1   C1 #3      C2 #4      H3        5   1   2   5     0     -71.615    -0.531  -0.523  -0.228   0.208
 H2   C1 #3      C2 #4      H3        5   1   2   5     0      47.222    -0.540  -0.523  -0.228   0.208
 H3   C2 #4      C3 #5      H4        5   2   2   5     0      -0.790     0.002   0.000  12.000   0.000
 H4   C3 #5      C4 #6      H5        5   2   1   5     0      43.615    -0.523  -0.523  -0.228   0.208
 H4   C3 #5      C4 #6      H6        5   2   1   5     0     -76.074    -0.505  -0.523  -0.228   0.208

   TOTAL TORSION STRAIN ENERGY =     1.4669


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    81.754    21.651    53.389   -31.738    53.397     6.707

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       2.733    2.414    3.733   -1.319    6.679  3.936  0.063 
 C3 #5      N1 #2       2.716    3.786    5.585   -1.799   12.720  4.055  0.068 
 C4 #6      C1 #3       2.897    1.348    2.336   -0.987   17.928  3.938  0.068 
 C5 #7      C2 #4       3.730   -0.001    0.290   -0.290    0.949  4.193  0.068 
 C5 #7      C3 #5       4.077   -0.066    0.097   -0.163    1.160  4.193  0.068 
 C5 #7      C4 #6       3.477    0.092    0.465   -0.373   -1.476  4.075  0.067 
 C6 #8      O1 #1       3.041    0.646    1.313   -0.667   -3.464  3.936  0.063 
 C6 #8      C1 #3       3.821   -0.053    0.150   -0.203    5.418  4.075  0.067 
 C6 #8      C4 #6       4.112   -0.066    0.059   -0.125    5.539  4.075  0.067 
 C7 #9      O1 #1       4.439   -0.043    0.012   -0.055   -9.427  3.909  0.064 
 C7 #9      N1 #2       3.742   -0.048    0.175   -0.223  -15.841  4.032  0.068 
 N2 #10     C5 #7       3.426    0.126    0.533   -0.406    1.996  4.055  0.068 
 S1 #11     O1 #1       3.086    1.505    2.877   -1.373    9.079  4.057  0.117 
 S1 #11     N1 #2       3.296    0.918    2.100   -1.182   12.075  4.162  0.130 
 S1 #11     C1 #3       4.765   -0.085    0.023   -0.108  -11.580  4.180  0.128 
 S1 #11     C3 #5       5.185   -0.065    0.011   -0.076    6.051  4.286  0.134 
 S1 #11     C4 #6       3.882   -0.090    0.325   -0.415  -11.691  4.180  0.128 
 S1 #11     N2 #10      3.770   -0.048    0.448   -0.496   12.022  4.162  0.130 
 C8 #12     O1 #1       3.813   -0.067    0.059   -0.126   -5.120  3.771  0.068 
 C8 #12     N1 #2       4.311   -0.054    0.020   -0.074   -8.583  3.914  0.070 
 C8 #12     C5 #7       3.770   -0.044    0.177   -0.221   -0.750  4.075  0.067 
 C8 #12     C7 #9       3.494    0.064    0.415   -0.351    7.954  4.053  0.067 
 C8 #12     N2 #10      4.325   -0.053    0.019   -0.073   -9.725  3.914  0.070 
 C9 #13     C5 #7       4.533   -0.049    0.017   -0.066    0.000  4.075  0.067 
 C9 #13     C6 #8       3.374    0.203    0.657   -0.454    0.000  4.075  0.067 
 C9 #13     C7 #9       3.395    0.155    0.578   -0.423    0.000  4.053  0.067 
 C9 #13     N2 #10      3.840   -0.069    0.089   -0.158    0.000  3.914  0.070 
 C10 #14    O1 #1       3.397   -0.018    0.250   -0.268    0.000  3.771  0.068 
 C10 #14    N1 #2       3.964   -0.069    0.059   -0.128    0.000  3.914  0.070 
 C10 #14    C5 #7       3.639   -0.006    0.272   -0.278    0.000  4.075  0.067 
 C10 #14    C6 #8       3.160    0.651    1.343   -0.692    0.000  4.075  0.067 
 C10 #14    C7 #9       3.942   -0.065    0.095   -0.160    0.000  4.053  0.067 
 C11 #15    C6 #8       4.148   -0.065    0.053   -0.119    0.000  4.075  0.067 
 H1 #16     O1 #1       2.757    0.105    0.343   -0.239    0.000  3.325  0.035 
 H1 #16     C3 #5       3.141    0.075    0.242   -0.167    0.000  3.793  0.025 
 H1 #16     C4 #6       3.516   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H1 #16     C5 #7       2.945    0.235    0.488   -0.253    0.000  3.793  0.025 
 H2 #17     O1 #1       3.318   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H2 #17     C3 #5       3.240    0.033    0.170   -0.137    0.000  3.793  0.025 
 H2 #17     C4 #6       3.758   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H2 #17     C5 #7       2.717    0.671    1.096   -0.424    0.000  3.793  0.025 
 H2 #17     C6 #8       4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H3 #18     N1 #2       3.418   -0.028    0.050   -0.078   -5.280  3.563  0.030 
 H3 #18     C4 #6       3.469   -0.027    0.045   -0.071    4.439  3.599  0.028 
 H3 #18     H1 #16      2.658   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H3 #18     H2 #17      2.493    0.047    0.182   -0.135    0.000  2.970  0.022 
 H4 #19     O1 #1       3.399   -0.035    0.027   -0.061   -2.806  3.325  0.035 
 H4 #19     N1 #2       3.790   -0.026    0.013   -0.040   -6.357  3.563  0.030 
 H4 #19     C1 #3       3.483   -0.027    0.043   -0.070    5.364  3.599  0.028 
 H4 #19     H3 #18      2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H5 #20     N1 #2       3.238   -0.013    0.098   -0.111    0.000  3.563  0.030 
 H5 #20     C1 #3       3.803   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H5 #20     C2 #4       3.261    0.026    0.157   -0.131    0.000  3.793  0.025 
 H5 #20     S1 #11      4.278   -0.036    0.015   -0.051    0.000  3.929  0.044 
 H5 #20     H4 #19      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H6 #21     N1 #2       2.632    0.564    0.986   -0.422    0.000  3.563  0.030 
 H6 #21     C1 #3       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H6 #21     C2 #4       3.103    0.097    0.278   -0.181    0.000  3.793  0.025 
 H6 #21     C5 #7       3.548   -0.019    0.057   -0.076    0.000  3.793  0.025 
 H6 #21     C6 #8       3.987   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H6 #21     S1 #11      3.593   -0.023    0.136   -0.159    0.000  3.929  0.044 
 H6 #21     H4 #19      2.704   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H7 #22     O1 #1       3.284   -0.035    0.041   -0.077   -2.902  3.325  0.035 
 H7 #22     C1 #3       2.558    0.841    1.351   -0.510    7.268  3.599  0.028 
 H7 #22     C2 #4       3.956   -0.023    0.014   -0.037   -3.583  3.793  0.025 
 H7 #22     C7 #9       2.528    1.353    2.004   -0.651    7.130  3.763  0.025 
 H7 #22     N2 #10      3.310   -0.021    0.075   -0.096   -8.258  3.563  0.030 
 H7 #22     S1 #11      3.708   -0.037    0.093   -0.130   -3.291  3.929  0.044 
 H7 #22     H1 #16      2.885   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H7 #22     H2 #17      2.369    0.135    0.322   -0.187    0.000  2.970  0.022 
 H8 #23     C6 #8       3.718   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H8 #23     C7 #9       3.588   -0.023    0.046   -0.068    0.000  3.763  0.025 
 H8 #23     S1 #11      2.933    0.738    1.330   -0.591    0.000  3.929  0.044 
 H8 #23     C10 #14     3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H8 #23     C11 #15     2.790    0.275    0.568   -0.292    0.000  3.599  0.028 
 H9 #24     S1 #11      3.764   -0.041    0.077   -0.118    0.000  3.929  0.044 
 H9 #24     C10 #14     2.798    0.264    0.552   -0.287    0.000  3.599  0.028 
 H9 #24     C11 #15     2.701    0.434    0.794   -0.360    0.000  3.599  0.028 
 H10 #25    C6 #8       3.077    0.114    0.305   -0.191    0.000  3.793  0.025 
 H10 #25    C7 #9       2.755    0.531    0.908   -0.377    0.000  3.763  0.025 
 H10 #25    N2 #10      3.021    0.050    0.224   -0.174    0.000  3.563  0.030 
 H10 #25    S1 #11      3.097    0.338    0.754   -0.416    0.000  3.929  0.044 
 H10 #25    C10 #14     2.752    0.337    0.656   -0.320    0.000  3.599  0.028 
 H10 #25    C11 #15     3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #26    S1 #11      3.786   -0.042    0.071   -0.113    0.000  3.929  0.044 
 H11 #26    C9 #13      2.763    0.318    0.630   -0.312    0.000  3.599  0.028 
 H11 #26    C11 #15     2.734    0.368    0.701   -0.333    0.000  3.599  0.028 
 H11 #26    H9 #24      2.593    0.011    0.115   -0.104    0.000  2.970  0.022 
 H11 #26    H10 #25     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H12 #27    O1 #1       3.455   -0.033    0.022   -0.055    0.000  3.325  0.035 
 H12 #27    N1 #2       3.650   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H12 #27    C5 #7       3.126    0.083    0.255   -0.173    0.000  3.793  0.025 
 H12 #27    C6 #8       2.790    0.490    0.849   -0.358    0.000  3.793  0.025 
 H12 #27    C7 #9       3.386   -0.006    0.093   -0.100    0.000  3.763  0.025 
 H12 #27    S1 #11      3.082    0.365    0.795   -0.430    0.000  3.929  0.044 
 H12 #27    C9 #13      2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H12 #27    C11 #15     3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H12 #27    H10 #25     2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H13 #28    O1 #1       2.663    0.206    0.505   -0.299    0.000  3.325  0.035 
 H13 #28    N1 #2       3.531   -0.030    0.033   -0.063    0.000  3.563  0.030 
 H13 #28    C4 #6       3.805   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H13 #28    C5 #7       3.606   -0.022    0.046   -0.068    0.000  3.793  0.025 
 H13 #28    C6 #8       3.443   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H13 #28    S1 #11      3.010    0.519    1.019   -0.500    0.000  3.929  0.044 
 H13 #28    C9 #13      3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H13 #28    C11 #15     2.752    0.336    0.655   -0.319    0.000  3.599  0.028 
 H14 #29    S1 #11      2.905    0.834    1.462   -0.629    0.000  3.929  0.044 
 H14 #29    C9 #13      3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H14 #29    C10 #14     2.758    0.326    0.641   -0.315    0.000  3.599  0.028 
 H14 #29    H11 #26     3.093   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H14 #29    H13 #28     2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H15 #30    S1 #11      2.901    0.848    1.481   -0.634    0.000  3.929  0.044 
 H15 #30    C9 #13      2.748    0.343    0.665   -0.322    0.000  3.599  0.028 
 H15 #30    C10 #14     3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H15 #30    H8 #23      2.591    0.011    0.116   -0.105    0.000  2.970  0.022 
 H15 #30    H9 #24      3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H16 #31    S1 #11      3.709   -0.038    0.092   -0.130    0.000  3.929  0.044 
 H16 #31    C9 #13      2.749    0.342    0.663   -0.322    0.000  3.599  0.028 
 H16 #31    C10 #14     2.739    0.360    0.689   -0.330    0.000  3.599  0.028 
 H16 #31    H9 #24      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H16 #31    H11 #26     2.517    0.037    0.163   -0.127    0.000  2.970  0.022 
 H16 #31    H13 #28     3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KINTUW
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2        61    C1 #3         1    C2 #4         1
 C3 #5         1    C4 #6        60    H1 #7         5    H2 #8         5
 H3 #9         5    H4 #10        5    H5 #11        5    H6 #12        5
 C1A #13       1    C1B #14       1    C2A #15       1    H1A #16       5
 H2A #17       5    C2B #18       1    H1B #19       5    H2B #20       5
 C3A #21       1    H3A #22       5    H4A #23       5    C3B #24       1
 H3B #25       5    H4B #26       5    N2A #27      61    H5A #28       5
 H6A #29       5    N2B #30      61    H5B #31       5    H6B #32       5
 C4A #33      60    C4B #34      60
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       NR%    C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C4 #6       C%     H1 #7       HC     H2 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HC     H6 #12      HC  
 C1A #13     CR     C1B #14     CR     C2A #15     CR     H1A #16     HC  
 H2A #17     HC     C2B #18     CR     H1B #19     HC     H2B #20     HC  
 C3A #21     CR     H3A #22     HC     H4A #23     HC     C3B #24     CR  
 H3B #25     HC     H4B #26     HC     N2A #27     NR%    H5A #28     HC  
 H6A #29     HC     N2B #30     NR%    H5B #31     HC     H6B #32     HC  
 C4A #33     C%     C4B #34     C%  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.810    N2 #2      0.104    C1 #3      0.270    C2 #4      0.000
 C3 #5      0.266    C4 #6     -0.370    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 C1A #13    0.270    C1B #14    0.270    C2A #15    0.000    H1A #16    0.000
 H2A #17    0.000    C2B #18    0.000    H1B #19    0.000    H2B #20    0.000
 C3A #21    0.266    H3A #22    0.000    H4A #23    0.000    C3B #24    0.266
 H3B #25    0.000    H4B #26    0.000    N2A #27    0.104    H5A #28    0.000
 H6A #29    0.000    N2B #30    0.104    H5B #31    0.000    H6B #32    0.000
 C4A #33   -0.370    C4B #34   -0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 C1A #13    0.000    C1B #14    0.000    C2A #15    0.000    H1A #16    0.000
 H2A #17    0.000    C2B #18    0.000    H1B #19    0.000    H2B #20    0.000
 C3A #21    0.000    H3A #22    0.000    H4A #23    0.000    C3B #24    0.000
 H3B #25    0.000    H4B #26    0.000    N2A #27    0.000    H5A #28    0.000
 H6A #29    0.000    N2B #30    0.000    H5B #31    0.000    H6B #32    0.000
 C4A #33    0.000    C4B #34    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -11.88791
 
 Bond Stretching          2.09219
 Angle Bending            5.40762
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.85186
 Bond Torsion
     Rotatable Bonds    -18.76017
     Ring Bonds           0.00000
     Total Torsion      -18.76017
 Nonbonded
     vdW Repulsion       54.27078
     vdW Attraction     -36.95647
     Net vdW             17.31431
 Electrostatic          -18.79373
 
     RMS gradient =  2.35E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3          8    1     0      1.481    1.451    0.030     0.308     5.084
 N1 #1      C1A #13        8    1     0      1.481    1.451    0.030     0.308     5.084
 N1 #1      C1B #14        8    1     0      1.481    1.451    0.030     0.308     5.084
 N2 #2      C3 #5         61    1     0      1.433    1.424    0.009     0.028     4.845
 N2 #2      C4 #6         61   60     0      1.172    1.170    0.002     0.005    15.749
 C1 #3      C2 #4          1    1     0      1.537    1.508    0.029     0.243     4.258
 C1 #3      H1 #7          1    5     0      1.098    1.093    0.005     0.009     4.766
 C1 #3      H2 #8          1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #4      C3 #5          1    1     0      1.526    1.508    0.018     0.092     4.258
 C2 #4      H3 #9          1    5     0      1.097    1.093    0.004     0.007     4.766
 C2 #4      H4 #10         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #5      H5 #11         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      H6 #12         1    5     0      1.096    1.093    0.003     0.003     4.766
 C1A #13    C2A #15        1    1     0      1.537    1.508    0.029     0.243     4.258
 C1A #13    H1A #16        1    5     0      1.098    1.093    0.005     0.009     4.766
 C1A #13    H2A #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1B #14    C2B #18        1    1     0      1.537    1.508    0.029     0.243     4.258
 C1B #14    H1B #19        1    5     0      1.098    1.093    0.005     0.009     4.766
 C1B #14    H2B #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2A #15    C3A #21        1    1     0      1.526    1.508    0.018     0.092     4.258
 C2A #15    H3A #22        1    5     0      1.098    1.093    0.005     0.007     4.766
 C2A #15    H4A #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2B #18    C3B #24        1    1     0      1.526    1.508    0.018     0.092     4.258
 C2B #18    H3B #25        1    5     0      1.098    1.093    0.005     0.007     4.766
 C2B #18    H4B #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3A #21    N2A #27        1   61     0      1.433    1.424    0.009     0.028     4.845
 C3A #21    H5A #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3A #21    H6A #29        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3B #24    N2B #30        1   61     0      1.433    1.424    0.009     0.028     4.845
 C3B #24    H5B #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3B #24    H6B #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 N2A #27    C4A #33       61   60     0      1.172    1.170    0.002     0.005    15.749
 N2B #30    C4B #34       61   60     0      1.172    1.170    0.002     0.005    15.749

      TOTAL BOND STRAIN ENERGY =     2.0922


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C1A    1    8    1    0     110.177    107.018      3.159      0.233      1.090
 C1   N1 #1      C1B    1    8    1    0     110.177    107.018      3.159      0.233      1.090
 C1A  N1 #1      C1B    1    8    1    0     110.176    107.018      3.158      0.233      1.090
 C3   N2 #2      C4     1   61   60    0     179.396    180.000     -0.604      0.004      0.475
 N1   C1 #3      C2     8    1    1    0     113.671    108.290      5.381      0.475      0.777
 N1   C1 #3      H1     8    1    5    0     110.429    110.297      0.132      0.000      0.653
 N1   C1 #3      H2     8    1    5    0     110.542    110.297      0.245      0.001      0.653
 C2   C1 #3      H1     1    1    5    0     109.371    110.549     -1.178      0.020      0.636
 C2   C1 #3      H2     1    1    5    0     106.865    110.549     -3.684      0.194      0.636
 H1   C1 #3      H2     5    1    5    0     105.594    108.836     -3.242      0.122      0.516
 C1   C2 #4      C3     1    1    1    0     113.872    109.608      4.264      0.329      0.851
 C1   C2 #4      H3     1    1    5    0     108.012    110.549     -2.537      0.091      0.636
 C1   C2 #4      H4     1    1    5    0     110.585    110.549      0.036      0.000      0.636
 C3   C2 #4      H3     1    1    5    0     108.953    110.549     -1.596      0.036      0.636
 C3   C2 #4      H4     1    1    5    0     108.979    110.549     -1.570      0.035      0.636
 H3   C2 #4      H4     5    1    5    0     106.138    108.836     -2.698      0.084      0.516
 N2   C3 #5      C2    61    1    1    0     111.350    109.311      2.039      0.101      1.125
 N2   C3 #5      H5    61    1    5    0     108.899    109.227     -0.328      0.002      0.710
 N2   C3 #5      H6    61    1    5    0     108.145    109.227     -1.082      0.018      0.710
 C2   C3 #5      H5     1    1    5    0     111.566    110.549      1.017      0.014      0.636
 C2   C3 #5      H6     1    1    5    0     109.427    110.549     -1.122      0.018      0.636
 H5   C3 #5      H6     5    1    5    0     107.313    108.836     -1.523      0.027      0.516
 N1   C1A #13    C2A    8    1    1    0     113.671    108.290      5.381      0.475      0.777
 N1   C1A #13    H1A    8    1    5    0     110.429    110.297      0.132      0.000      0.653
 N1   C1A #13    H2A    8    1    5    0     110.542    110.297      0.245      0.001      0.653
 C2A  C1A #13    H1A    1    1    5    0     109.371    110.549     -1.178      0.020      0.636
 C2A  C1A #13    H2A    1    1    5    0     106.865    110.549     -3.684      0.194      0.636
 H1A  C1A #13    H2A    5    1    5    0     105.595    108.836     -3.241      0.121      0.516
 N1   C1B #14    C2B    8    1    1    0     113.671    108.290      5.381      0.475      0.777
 N1   C1B #14    H1B    8    1    5    0     110.429    110.297      0.132      0.000      0.653
 N1   C1B #14    H2B    8    1    5    0     110.542    110.297      0.245      0.001      0.653
 C2B  C1B #14    H1B    1    1    5    0     109.371    110.549     -1.178      0.020      0.636
 C2B  C1B #14    H2B    1    1    5    0     106.865    110.549     -3.684      0.194      0.636
 H1B  C1B #14    H2B    5    1    5    0     105.595    108.836     -3.241      0.122      0.516
 C1A  C2A #15    C3A    1    1    1    0     113.873    109.608      4.265      0.329      0.851
 C1A  C2A #15    H3A    1    1    5    0     108.012    110.549     -2.537      0.091      0.636
 C1A  C2A #15    H4A    1    1    5    0     110.585    110.549      0.036      0.000      0.636
 C3A  C2A #15    H3A    1    1    5    0     108.953    110.549     -1.596      0.036      0.636
 C3A  C2A #15    H4A    1    1    5    0     108.978    110.549     -1.571      0.035      0.636
 H3A  C2A #15    H4A    5    1    5    0     106.138    108.836     -2.698      0.084      0.516
 C1B  C2B #18    C3B    1    1    1    0     113.873    109.608      4.265      0.329      0.851
 C1B  C2B #18    H3B    1    1    5    0     108.012    110.549     -2.537      0.091      0.636
 C1B  C2B #18    H4B    1    1    5    0     110.585    110.549      0.036      0.000      0.636
 C3B  C2B #18    H3B    1    1    5    0     108.953    110.549     -1.596      0.036      0.636
 C3B  C2B #18    H4B    1    1    5    0     108.978    110.549     -1.571      0.035      0.636
 H3B  C2B #18    H4B    5    1    5    0     106.138    108.836     -2.698      0.084      0.516
 C2A  C3A #21    N2A    1    1   61    0     111.350    109.311      2.039      0.101      1.125
 C2A  C3A #21    H5A    1    1    5    0     111.566    110.549      1.017      0.014      0.636
 C2A  C3A #21    H6A    1    1    5    0     109.427    110.549     -1.122      0.018      0.636
 N2A  C3A #21    H5A   61    1    5    0     108.898    109.227     -0.329      0.002      0.710
 N2A  C3A #21    H6A   61    1    5    0     108.145    109.227     -1.082      0.018      0.710
 H5A  C3A #21    H6A    5    1    5    0     107.313    108.836     -1.523      0.027      0.516
 C2B  C3B #24    N2B    1    1   61    0     111.350    109.311      2.039      0.101      1.125
 C2B  C3B #24    H5B    1    1    5    0     111.566    110.549      1.017      0.014      0.636
 C2B  C3B #24    H6B    1    1    5    0     109.428    110.549     -1.121      0.018      0.636
 N2B  C3B #24    H5B   61    1    5    0     108.898    109.227     -0.329      0.002      0.710
 N2B  C3B #24    H6B   61    1    5    0     108.145    109.227     -1.082      0.018      0.710
 H5B  C3B #24    H6B    5    1    5    0     107.313    108.836     -1.523      0.027      0.516
 C3A  N2A #27    C4A    1   61   60    0     179.397    180.000     -0.603      0.004      0.475
 C3B  N2B #30    C4B    1   61   60    0     179.396    180.000     -0.604      0.004      0.475

     TOTAL ANGLE STRAIN ENERGY =     5.4076


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C1A    1    8    1    0     110.177      3.159      0.030      0.074      0.312
 C1A  N1 #1      C1     1    8    1    0     110.177      3.159      0.030      0.074      0.312
 C1   N1 #1      C1B    1    8    1    0     110.177      3.159      0.030      0.074      0.312
 C1B  N1 #1      C1     1    8    1    0     110.177      3.159      0.030      0.074      0.312
 C1A  N1 #1      C1B    1    8    1    0     110.176      3.158      0.030      0.074      0.312
 C1B  N1 #1      C1A    1    8    1    0     110.176      3.158      0.030      0.074      0.312
 N1   C1 #3      C2     8    1    1    0     113.671      5.381      0.030      0.114      0.282
 C2   C1 #3      N1     1    1    8    0     113.671      5.381      0.029      0.053      0.136
 N1   C1 #3      H1     8    1    5    0     110.429      0.132      0.030      0.004      0.358
 H1   C1 #3      N1     5    1    8    0     110.429      0.132      0.005      0.000      0.027
 N1   C1 #3      H2     8    1    5    0     110.542      0.245      0.030      0.007      0.358
 H2   C1 #3      N1     5    1    8    0     110.542      0.245      0.002      0.000      0.027
 C2   C1 #3      H1     1    1    5    0     109.371     -1.178      0.029     -0.019      0.227
 H1   C1 #3      C2     5    1    1    0     109.371     -1.178      0.005     -0.001      0.070
 C2   C1 #3      H2     1    1    5    0     106.865     -3.684      0.029     -0.061      0.227
 H2   C1 #3      C2     5    1    1    0     106.865     -3.684      0.002     -0.001      0.070
 H1   C1 #3      H2     5    1    5    0     105.594     -3.242      0.005     -0.005      0.115
 H2   C1 #3      H1     5    1    5    0     105.594     -3.242      0.002     -0.002      0.115
 C1   C2 #4      C3     1    1    1    0     113.872      4.264      0.029      0.064      0.206
 C3   C2 #4      C1     1    1    1    0     113.872      4.264      0.018      0.039      0.206
 C1   C2 #4      H3     1    1    5    0     108.012     -2.537      0.029     -0.042      0.227
 H3   C2 #4      C1     5    1    1    0     108.012     -2.537      0.004     -0.002      0.070
 C1   C2 #4      H4     1    1    5    0     110.585      0.036      0.029      0.001      0.227
 H4   C2 #4      C1     5    1    1    0     110.585      0.036      0.002      0.000      0.070
 C3   C2 #4      H3     1    1    5    0     108.953     -1.596      0.018     -0.016      0.227
 H3   C2 #4      C3     5    1    1    0     108.953     -1.596      0.004     -0.001      0.070
 C3   C2 #4      H4     1    1    5    0     108.979     -1.570      0.018     -0.016      0.227
 H4   C2 #4      C3     5    1    1    0     108.979     -1.570      0.002     -0.001      0.070
 H3   C2 #4      H4     5    1    5    0     106.138     -2.698      0.004     -0.004      0.115
 H4   C2 #4      H3     5    1    5    0     106.138     -2.698      0.002     -0.002      0.115
 N2   C3 #5      C2    61    1    1    0     111.350      2.039      0.009      0.014      0.300
 C2   C3 #5      N2     1    1   61    0     111.350      2.039      0.018      0.027      0.300
 N2   C3 #5      H5    61    1    5    0     108.899     -0.328      0.009     -0.002      0.300
 H5   C3 #5      N2     5    1   61    0     108.899     -0.328      0.001      0.000      0.100
 N2   C3 #5      H6    61    1    5    0     108.145     -1.082      0.009     -0.007      0.300
 H6   C3 #5      N2     5    1   61    0     108.145     -1.082      0.003     -0.001      0.100
 C2   C3 #5      H5     1    1    5    0     111.566      1.017      0.018      0.010      0.227
 H5   C3 #5      C2     5    1    1    0     111.566      1.017      0.001      0.000      0.070
 C2   C3 #5      H6     1    1    5    0     109.427     -1.122      0.018     -0.011      0.227
 H6   C3 #5      C2     5    1    1    0     109.427     -1.122      0.003     -0.001      0.070
 H5   C3 #5      H6     5    1    5    0     107.313     -1.523      0.001     -0.001      0.115
 H6   C3 #5      H5     5    1    5    0     107.313     -1.523      0.003     -0.001      0.115
 N1   C1A #13    C2A    8    1    1    0     113.671      5.381      0.030      0.114      0.282
 C2A  C1A #13    N1     1    1    8    0     113.671      5.381      0.029      0.053      0.136
 N1   C1A #13    H1A    8    1    5    0     110.429      0.132      0.030      0.004      0.358
 H1A  C1A #13    N1     5    1    8    0     110.429      0.132      0.005      0.000      0.027
 N1   C1A #13    H2A    8    1    5    0     110.542      0.245      0.030      0.007      0.358
 H2A  C1A #13    N1     5    1    8    0     110.542      0.245      0.002      0.000      0.027
 C2A  C1A #13    H1A    1    1    5    0     109.371     -1.178      0.029     -0.019      0.227
 H1A  C1A #13    C2A    5    1    1    0     109.371     -1.178      0.005     -0.001      0.070
 C2A  C1A #13    H2A    1    1    5    0     106.865     -3.684      0.029     -0.061      0.227
 H2A  C1A #13    C2A    5    1    1    0     106.865     -3.684      0.002     -0.001      0.070
 H1A  C1A #13    H2A    5    1    5    0     105.595     -3.241      0.005     -0.005      0.115
 H2A  C1A #13    H1A    5    1    5    0     105.595     -3.241      0.002     -0.002      0.115
 N1   C1B #14    C2B    8    1    1    0     113.671      5.381      0.030      0.114      0.282
 C2B  C1B #14    N1     1    1    8    0     113.671      5.381      0.029      0.053      0.136
 N1   C1B #14    H1B    8    1    5    0     110.429      0.132      0.030      0.004      0.358
 H1B  C1B #14    N1     5    1    8    0     110.429      0.132      0.005      0.000      0.027
 N1   C1B #14    H2B    8    1    5    0     110.542      0.245      0.030      0.007      0.358
 H2B  C1B #14    N1     5    1    8    0     110.542      0.245      0.002      0.000      0.027
 C2B  C1B #14    H1B    1    1    5    0     109.371     -1.178      0.029     -0.019      0.227
 H1B  C1B #14    C2B    5    1    1    0     109.371     -1.178      0.005     -0.001      0.070
 C2B  C1B #14    H2B    1    1    5    0     106.865     -3.684      0.029     -0.061      0.227
 H2B  C1B #14    C2B    5    1    1    0     106.865     -3.684      0.002     -0.001      0.070
 H1B  C1B #14    H2B    5    1    5    0     105.595     -3.241      0.005     -0.005      0.115
 H2B  C1B #14    H1B    5    1    5    0     105.595     -3.241      0.002     -0.002      0.115
 C1A  C2A #15    C3A    1    1    1    0     113.873      4.265      0.029      0.064      0.206
 C3A  C2A #15    C1A    1    1    1    0     113.873      4.265      0.018      0.039      0.206
 C1A  C2A #15    H3A    1    1    5    0     108.012     -2.537      0.029     -0.042      0.227
 H3A  C2A #15    C1A    5    1    1    0     108.012     -2.537      0.005     -0.002      0.070
 C1A  C2A #15    H4A    1    1    5    0     110.585      0.036      0.029      0.001      0.227
 H4A  C2A #15    C1A    5    1    1    0     110.585      0.036      0.002      0.000      0.070
 C3A  C2A #15    H3A    1    1    5    0     108.953     -1.596      0.018     -0.016      0.227
 H3A  C2A #15    C3A    5    1    1    0     108.953     -1.596      0.005     -0.001      0.070
 C3A  C2A #15    H4A    1    1    5    0     108.978     -1.571      0.018     -0.016      0.227
 H4A  C2A #15    C3A    5    1    1    0     108.978     -1.571      0.002     -0.001      0.070
 H3A  C2A #15    H4A    5    1    5    0     106.138     -2.698      0.005     -0.004      0.115
 H4A  C2A #15    H3A    5    1    5    0     106.138     -2.698      0.002     -0.002      0.115
 C1B  C2B #18    C3B    1    1    1    0     113.873      4.265      0.029      0.064      0.206
 C3B  C2B #18    C1B    1    1    1    0     113.873      4.265      0.018      0.039      0.206
 C1B  C2B #18    H3B    1    1    5    0     108.012     -2.537      0.029     -0.042      0.227
 H3B  C2B #18    C1B    5    1    1    0     108.012     -2.537      0.005     -0.002      0.070
 C1B  C2B #18    H4B    1    1    5    0     110.585      0.036      0.029      0.001      0.227
 H4B  C2B #18    C1B    5    1    1    0     110.585      0.036      0.002      0.000      0.070
 C3B  C2B #18    H3B    1    1    5    0     108.953     -1.596      0.018     -0.016      0.227
 H3B  C2B #18    C3B    5    1    1    0     108.953     -1.596      0.005     -0.001      0.070
 C3B  C2B #18    H4B    1    1    5    0     108.978     -1.571      0.018     -0.016      0.227
 H4B  C2B #18    C3B    5    1    1    0     108.978     -1.571      0.002     -0.001      0.070
 H3B  C2B #18    H4B    5    1    5    0     106.138     -2.698      0.005     -0.004      0.115
 H4B  C2B #18    H3B    5    1    5    0     106.138     -2.698      0.002     -0.002      0.115
 C2A  C3A #21    N2A    1    1   61    0     111.350      2.039      0.018      0.027      0.300
 N2A  C3A #21    C2A   61    1    1    0     111.350      2.039      0.009      0.014      0.300
 C2A  C3A #21    H5A    1    1    5    0     111.566      1.017      0.018      0.010      0.227
 H5A  C3A #21    C2A    5    1    1    0     111.566      1.017      0.001      0.000      0.070
 C2A  C3A #21    H6A    1    1    5    0     109.427     -1.122      0.018     -0.011      0.227
 H6A  C3A #21    C2A    5    1    1    0     109.427     -1.122      0.003     -0.001      0.070
 N2A  C3A #21    H5A   61    1    5    0     108.898     -0.329      0.009     -0.002      0.300
 H5A  C3A #21    N2A    5    1   61    0     108.898     -0.329      0.001      0.000      0.100
 N2A  C3A #21    H6A   61    1    5    0     108.145     -1.082      0.009     -0.007      0.300
 H6A  C3A #21    N2A    5    1   61    0     108.145     -1.082      0.003     -0.001      0.100
 H5A  C3A #21    H6A    5    1    5    0     107.313     -1.523      0.001     -0.001      0.115
 H6A  C3A #21    H5A    5    1    5    0     107.313     -1.523      0.003     -0.001      0.115
 C2B  C3B #24    N2B    1    1   61    0     111.350      2.039      0.018      0.027      0.300
 N2B  C3B #24    C2B   61    1    1    0     111.350      2.039      0.009      0.014      0.300
 C2B  C3B #24    H5B    1    1    5    0     111.566      1.017      0.018      0.010      0.227
 H5B  C3B #24    C2B    5    1    1    0     111.566      1.017      0.001      0.000      0.070
 C2B  C3B #24    H6B    1    1    5    0     109.428     -1.121      0.018     -0.011      0.227
 H6B  C3B #24    C2B    5    1    1    0     109.428     -1.121      0.003     -0.001      0.070
 N2B  C3B #24    H5B   61    1    5    0     108.898     -0.329      0.009     -0.002      0.300
 H5B  C3B #24    N2B    5    1   61    0     108.898     -0.329      0.001      0.000      0.100
 N2B  C3B #24    H6B   61    1    5    0     108.145     -1.082      0.009     -0.007      0.300
 H6B  C3B #24    N2B    5    1   61    0     108.145     -1.082      0.003     -0.001      0.100
 H5B  C3B #24    H6B    5    1    5    0     107.313     -1.523      0.001     -0.001      0.115
 H6B  C3B #24    H5B    5    1    5    0     107.313     -1.523      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8519


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C1A  C1B #14        1  8  1  1        52.939       0.000      0.000
 C1   N1   C1B  C1A #13        1  8  1  1       -52.939       0.000      0.000
 C1A  N1   C1B  C1 #3          1  8  1  1        52.938       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      C2 #4      C3        8   1   1   1     0      56.806    -1.155  -1.420  -0.092   1.101
 N1   C1 #3      C2 #4      H3        8   1   1   5     0     177.963    -0.001  -0.744  -1.235   0.337
 N1   C1 #3      C2 #4      H4        8   1   1   5     0     -66.295    -1.548  -0.744  -1.235   0.337
 N1   C1A #13    C2A #15    C3A       8   1   1   1     0      56.806    -1.155  -1.420  -0.092   1.101
 N1   C1A #13    C2A #15    H3A       8   1   1   5     0     177.963    -0.001  -0.744  -1.235   0.337
 N1   C1A #13    C2A #15    H4A       8   1   1   5     0     -66.294    -1.548  -0.744  -1.235   0.337
 N1   C1B #14    C2B #18    C3B       8   1   1   1     0      56.806    -1.155  -1.420  -0.092   1.101
 N1   C1B #14    C2B #18    H3B       8   1   1   5     0     177.963    -0.001  -0.744  -1.235   0.337
 N1   C1B #14    C2B #18    H4B       8   1   1   5     0     -66.295    -1.548  -0.744  -1.235   0.337
 N2   C3 #5      C2 #4      C1       61   1   1   1     0      62.632     0.001   0.000   0.000   0.300
 N2   C3 #5      C2 #4      H3       61   1   1   5     0     -57.999     0.001   0.000   0.000   0.300
 N2   C3 #5      C2 #4      H4       61   1   1   5     0    -173.396     0.009   0.000   0.000   0.300
 C1   N1 #1      C1A #13    C2A       1   8   1   1     0      77.135     0.530  -0.439   0.786   0.272
 C1   N1 #1      C1A #13    H1A       1   8   1   5     0     -46.213     0.202   0.393  -0.385   0.562
 C1   N1 #1      C1A #13    H2A       1   8   1   5     0    -162.696     0.082   0.393  -0.385   0.562
 C1   N1 #1      C1B #14    C2B       1   8   1   1     0    -161.094     0.132  -0.439   0.786   0.272
 C1   N1 #1      C1B #14    H1B       1   8   1   5     0      75.557    -0.027   0.393  -0.385   0.562
 C1   N1 #1      C1B #14    H2B       1   8   1   5     0     -40.926     0.309   0.393  -0.385   0.562
 C1   C2 #4      C3 #5      H5        1   1   1   5     0     -59.268     0.017   0.639  -0.630   0.264
 C1   C2 #4      C3 #5      H6        1   1   1   5     0    -177.868     0.000   0.639  -0.630   0.264
 C2   C1 #3      N1 #1      C1A       1   1   8   1     0    -161.094     0.132  -0.439   0.786   0.272
 C2   C1 #3      N1 #1      C1B       1   1   8   1     0      77.135     0.530  -0.439   0.786   0.272
 C3   C2 #4      C1 #3      H1        1   1   1   5     0    -179.270     0.000   0.639  -0.630   0.264
 C3   C2 #4      C1 #3      H2        1   1   1   5     0     -65.419    -0.063   0.639  -0.630   0.264
 H1   C1 #3      N1 #1      C1A       5   1   8   1     0      75.557    -0.027   0.393  -0.385   0.562
 H1   C1 #3      N1 #1      C1B       5   1   8   1     0     -46.213     0.202   0.393  -0.385   0.562
 H1   C1 #3      C2 #4      H3        5   1   1   5     0     -58.113    -0.781   0.284  -1.386   0.314
 H1   C1 #3      C2 #4      H4        5   1   1   5     0      57.630    -0.769   0.284  -1.386   0.314
 H2   C1 #3      N1 #1      C1A       5   1   8   1     0     -40.925     0.309   0.393  -0.385   0.562
 H2   C1 #3      N1 #1      C1B       5   1   8   1     0    -162.696     0.082   0.393  -0.385   0.562
 H2   C1 #3      C2 #4      H3        5   1   1   5     0      55.738    -0.721   0.284  -1.386   0.314
 H2   C1 #3      C2 #4      H4        5   1   1   5     0     171.480    -0.013   0.284  -1.386   0.314
 H3   C2 #4      C3 #5      H5        5   1   1   5     0    -179.899     0.000   0.284  -1.386   0.314
 H3   C2 #4      C3 #5      H6        5   1   1   5     0      61.501    -0.860   0.284  -1.386   0.314
 H4   C2 #4      C3 #5      H5        5   1   1   5     0      64.705    -0.926   0.284  -1.386   0.314
 H4   C2 #4      C3 #5      H6        5   1   1   5     0     -53.896    -0.671   0.284  -1.386   0.314
 C1A  N1 #1      C1B #14    C2B       1   8   1   1     0      77.135     0.530  -0.439   0.786   0.272
 C1A  N1 #1      C1B #14    H1B       1   8   1   5     0     -46.213     0.202   0.393  -0.385   0.562
 C1A  N1 #1      C1B #14    H2B       1   8   1   5     0    -162.697     0.082   0.393  -0.385   0.562
 C1A  C2A #15    C3A #21    N2A       1   1   1  61     0      62.631     0.001   0.000   0.000   0.300
 C1A  C2A #15    C3A #21    H5A       1   1   1   5     0     -59.268     0.017   0.639  -0.630   0.264
 C1A  C2A #15    C3A #21    H6A       1   1   1   5     0    -177.868     0.000   0.639  -0.630   0.264
 C1B  N1 #1      C1A #13    C2A       1   8   1   1     0    -161.094     0.132  -0.439   0.786   0.272
 C1B  N1 #1      C1A #13    H1A       1   8   1   5     0      75.558    -0.027   0.393  -0.385   0.562
 C1B  N1 #1      C1A #13    H2A       1   8   1   5     0     -40.925     0.309   0.393  -0.385   0.562
 C1B  C2B #18    C3B #24    N2B       1   1   1  61     0      62.632     0.001   0.000   0.000   0.300
 C1B  C2B #18    C3B #24    H5B       1   1   1   5     0     -59.267     0.017   0.639  -0.630   0.264
 C1B  C2B #18    C3B #24    H6B       1   1   1   5     0    -177.868     0.000   0.639  -0.630   0.264
 H1A  C1A #13    C2A #15    C3A       5   1   1   1     0    -179.270     0.000   0.639  -0.630   0.264
 H1A  C1A #13    C2A #15    H3A       5   1   1   5     0     -58.113    -0.781   0.284  -1.386   0.314
 H1A  C1A #13    C2A #15    H4A       5   1   1   5     0      57.630    -0.769   0.284  -1.386   0.314
 H2A  C1A #13    C2A #15    C3A       5   1   1   1     0     -65.419    -0.063   0.639  -0.630   0.264
 H2A  C1A #13    C2A #15    H3A       5   1   1   5     0      55.739    -0.721   0.284  -1.386   0.314
 H2A  C1A #13    C2A #15    H4A       5   1   1   5     0     171.481    -0.013   0.284  -1.386   0.314
 H1B  C1B #14    C2B #18    C3B       5   1   1   1     0    -179.270     0.000   0.639  -0.630   0.264
 H1B  C1B #14    C2B #18    H3B       5   1   1   5     0     -58.112    -0.781   0.284  -1.386   0.314
 H1B  C1B #14    C2B #18    H4B       5   1   1   5     0      57.630    -0.769   0.284  -1.386   0.314
 H2B  C1B #14    C2B #18    C3B       5   1   1   1     0     -65.419    -0.063   0.639  -0.630   0.264
 H2B  C1B #14    C2B #18    H3B       5   1   1   5     0      55.739    -0.721   0.284  -1.386   0.314
 H2B  C1B #14    C2B #18    H4B       5   1   1   5     0     171.481    -0.013   0.284  -1.386   0.314
 H3A  C2A #15    C3A #21    N2A       5   1   1  61     0     -58.000     0.001   0.000   0.000   0.300
 H3A  C2A #15    C3A #21    H5A       5   1   1   5     0    -179.899     0.000   0.284  -1.386   0.314
 H3A  C2A #15    C3A #21    H6A       5   1   1   5     0      61.500    -0.860   0.284  -1.386   0.314
 H4A  C2A #15    C3A #21    N2A       5   1   1  61     0    -173.396     0.009   0.000   0.000   0.300
 H4A  C2A #15    C3A #21    H5A       5   1   1   5     0      64.705    -0.926   0.284  -1.386   0.314
 H4A  C2A #15    C3A #21    H6A       5   1   1   5     0     -53.896    -0.671   0.284  -1.386   0.314
 H3B  C2B #18    C3B #24    N2B       5   1   1  61     0     -58.000     0.001   0.000   0.000   0.300
 H3B  C2B #18    C3B #24    H5B       5   1   1   5     0    -179.899     0.000   0.284  -1.386   0.314
 H3B  C2B #18    C3B #24    H6B       5   1   1   5     0      61.500    -0.860   0.284  -1.386   0.314
 H4B  C2B #18    C3B #24    N2B       5   1   1  61     0    -173.396     0.009   0.000   0.000   0.300
 H4B  C2B #18    C3B #24    H5B       5   1   1   5     0      64.705    -0.926   0.284  -1.386   0.314
 H4B  C2B #18    C3B #24    H6B       5   1   1   5     0     -53.896    -0.671   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -18.7602


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.240    17.314    54.271   -36.956   -18.794   -18.760

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #2      N1 #1       3.611   -0.052    0.167   -0.219   -7.664  3.872  0.069 
 C1 #3      N2 #2       3.026    0.476    1.093   -0.617    2.280  3.819  0.068 
 C3 #5      N1 #1       3.045    0.843    1.640   -0.797  -17.320  3.984  0.070 
 C4 #6      N1 #1       4.381   -0.064    0.051   -0.116   22.458  4.298  0.066 
 C4 #6      C1 #3       3.789    0.002    0.271   -0.269   -8.640  4.266  0.062 
 C4 #6      C2 #4       3.470    0.274    0.750   -0.476    0.000  4.266  0.062 
 H1 #7      C3 #5       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H2 #8      N2 #2       2.719    0.205    0.489   -0.284    0.000  3.409  0.033 
 H2 #8      C3 #5       2.818    0.237    0.512   -0.275    0.000  3.599  0.028 
 H2 #8      C4 #6       3.171    0.166    0.364   -0.198    0.000  4.035  0.021 
 H3 #9      N1 #1       3.444   -0.022    0.061   -0.083    0.000  3.667  0.028 
 H3 #9      N2 #2       2.677    0.264    0.578   -0.314    0.000  3.409  0.033 
 H3 #9      C4 #6       3.515    0.012    0.114   -0.102    0.000  4.035  0.021 
 H3 #9      H1 #7       2.458    0.067    0.214   -0.148    0.000  2.970  0.022 
 H3 #9      H2 #8       2.402    0.106    0.277   -0.171    0.000  2.970  0.022 
 H4 #10     N1 #1       2.847    0.266    0.553   -0.286    0.000  3.667  0.028 
 H4 #10     N2 #2       3.373   -0.033    0.038   -0.070    0.000  3.409  0.033 
 H4 #10     H1 #7       2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H4 #10     H2 #8       3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #11     N1 #1       2.742    0.450    0.814   -0.364    0.000  3.667  0.028 
 H5 #11     C1 #3       2.837    0.213    0.475   -0.263    0.000  3.599  0.028 
 H5 #11     C4 #6       3.132    0.200    0.415   -0.215    0.000  4.035  0.021 
 H5 #11     H3 #9       3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #11     H4 #10      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H6 #12     C1 #3       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H6 #12     C4 #6       3.124    0.208    0.427   -0.218    0.000  4.035  0.021 
 H6 #12     H3 #9       2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H6 #12     H4 #10      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 C1A #13    C2 #4       3.798   -0.064    0.107   -0.172    0.000  3.938  0.068 
 C1A #13    C3 #5       4.253   -0.057    0.025   -0.082    5.536  3.938  0.068 
 C1A #13    C4 #6       4.904   -0.040    0.010   -0.050   -6.697  4.266  0.062 
 C1A #13    H1 #7       2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 C1A #13    H2 #8       2.545    0.890    1.417   -0.527    0.000  3.599  0.028 
 C1B #14    C2 #4       3.138    0.430    1.022   -0.592    0.000  3.938  0.068 
 C1B #14    C3 #5       3.860   -0.067    0.087   -0.155    6.093  3.938  0.068 
 C1B #14    H1 #7       2.579    0.764    1.247   -0.484    0.000  3.599  0.028 
 C1B #14    H2 #8       3.369   -0.022    0.065   -0.086    0.000  3.599  0.028 
 C1B #14    H4 #10      2.912    0.136    0.359   -0.222    0.000  3.599  0.028 
 C1B #14    H5 #11      3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 C2A #15    N2 #2       4.106   -0.058    0.027   -0.085    0.000  3.819  0.068 
 C2A #15    C1 #3       3.138    0.430    1.022   -0.592    0.000  3.938  0.068 
 C2A #15    C2 #4       4.341   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C2A #15    C3 #5       4.404   -0.049    0.016   -0.065    0.000  3.938  0.068 
 C2A #15    C4 #6       4.226   -0.062    0.070   -0.133    0.000  4.266  0.062 
 C2A #15    H1 #7       3.767   -0.026    0.016   -0.042    0.000  3.599  0.028 
 C2A #15    H2 #8       2.730    0.376    0.712   -0.336    0.000  3.599  0.028 
 C2A #15    C1B #14     3.798   -0.064    0.107   -0.172    0.000  3.938  0.068 
 H1A #16    C1 #3       2.579    0.764    1.247   -0.484    0.000  3.599  0.028 
 H1A #16    H1 #7       2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 H1A #16    H2 #8       2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H1A #16    C1B #14     2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H2A #17    C1 #3       3.369   -0.022    0.065   -0.086    0.000  3.599  0.028 
 H2A #17    C1B #14     2.545    0.890    1.417   -0.527    0.000  3.599  0.028 
 C2B #18    C1 #3       3.798   -0.064    0.107   -0.172    0.000  3.938  0.068 
 C2B #18    C2 #4       4.341   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C2B #18    C1A #13     3.138    0.430    1.022   -0.592    0.000  3.938  0.068 
 C2B #18    C2A #15     4.341   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C2B #18    H1A #16     3.767   -0.026    0.016   -0.042    0.000  3.599  0.028 
 C2B #18    H2A #17     2.730    0.376    0.712   -0.336    0.000  3.599  0.028 
 H1B #19    C1 #3       2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H1B #19    C2 #4       3.767   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H1B #19    H1 #7       2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 H1B #19    C1A #13     2.579    0.764    1.247   -0.484    0.000  3.599  0.028 
 H1B #19    H1A #16     2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 H1B #19    H2A #17     2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H2B #20    C1 #3       2.545    0.890    1.417   -0.527    0.000  3.599  0.028 
 H2B #20    C2 #4       2.730    0.376    0.712   -0.336    0.000  3.599  0.028 
 H2B #20    C3 #5       3.569   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H2B #20    H1 #7       2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H2B #20    H4 #10      2.158    0.500    0.840   -0.340    0.000  2.970  0.022 
 H2B #20    C1A #13     3.369   -0.022    0.065   -0.086    0.000  3.599  0.028 
 C3A #21    N1 #1       3.045    0.843    1.640   -0.797  -17.320  3.984  0.070 
 C3A #21    N2 #2       3.892   -0.067    0.053   -0.120    2.334  3.819  0.068 
 C3A #21    C1 #3       3.860   -0.067    0.087   -0.155    6.093  3.938  0.068 
 C3A #21    C3 #5       4.235   -0.058    0.026   -0.084    5.472  3.938  0.068 
 C3A #21    C4 #6       3.989   -0.048    0.145   -0.193   -8.083  4.266  0.062 
 C3A #21    H2 #8       3.569   -0.028    0.031   -0.059    0.000  3.599  0.028 
 C3A #21    H5 #11      3.709   -0.027    0.019   -0.046    0.000  3.599  0.028 
 C3A #21    C1B #14     4.253   -0.057    0.025   -0.082    5.536  3.938  0.068 
 C3A #21    H1A #16     3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 C3A #21    H2A #17     2.818    0.237    0.512   -0.275    0.000  3.599  0.028 
 C3A #21    C2B #18     4.404   -0.049    0.016   -0.065    0.000  3.938  0.068 
 H3A #22    N1 #1       3.444   -0.022    0.061   -0.083    0.000  3.667  0.028 
 H3A #22    H1A #16     2.458    0.067    0.214   -0.148    0.000  2.970  0.022 
 H3A #22    H2A #17     2.402    0.106    0.277   -0.171    0.000  2.970  0.022 
 H4A #23    N1 #1       2.847    0.266    0.553   -0.286    0.000  3.667  0.028 
 H4A #23    N2 #2       3.586   -0.030    0.017   -0.047    0.000  3.409  0.033 
 H4A #23    C1 #3       2.912    0.136    0.359   -0.222    0.000  3.599  0.028 
 H4A #23    C4 #6       3.531    0.009    0.108   -0.099    0.000  4.035  0.021 
 H4A #23    H2 #8       2.158    0.500    0.840   -0.340    0.000  2.970  0.022 
 H4A #23    H1A #16     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H4A #23    H2A #17     3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 C3B #24    N1 #1       3.045    0.843    1.640   -0.797  -17.320  3.984  0.070 
 C3B #24    C1 #3       4.253   -0.057    0.025   -0.082    5.536  3.938  0.068 
 C3B #24    C2 #4       4.404   -0.049    0.016   -0.065    0.000  3.938  0.068 
 C3B #24    C3 #5       4.235   -0.058    0.026   -0.084    5.472  3.938  0.068 
 C3B #24    H5 #11      3.284   -0.014    0.088   -0.102    0.000  3.599  0.028 
 C3B #24    C1A #13     3.860   -0.067    0.087   -0.155    6.093  3.938  0.068 
 C3B #24    H2A #17     3.569   -0.028    0.031   -0.059    0.000  3.599  0.028 
 C3B #24    H1B #19     3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 C3B #24    H2B #20     2.818    0.237    0.512   -0.275    0.000  3.599  0.028 
 C3B #24    C3A #21     4.235   -0.058    0.026   -0.084    5.472  3.938  0.068 
 H3B #25    N1 #1       3.444   -0.022    0.061   -0.083    0.000  3.667  0.028 
 H3B #25    H1B #19     2.458    0.067    0.214   -0.148    0.000  2.970  0.022 
 H3B #25    H2B #20     2.402    0.106    0.277   -0.171    0.000  2.970  0.022 
 H4B #26    N1 #1       2.847    0.266    0.553   -0.286    0.000  3.667  0.028 
 H4B #26    C1A #13     2.912    0.136    0.359   -0.222    0.000  3.599  0.028 
 H4B #26    H2A #17     2.158    0.500    0.840   -0.340    0.000  2.970  0.022 
 H4B #26    H1B #19     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H4B #26    H2B #20     3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 N2A #27    N1 #1       3.611   -0.052    0.167   -0.219   -7.664  3.872  0.069 
 N2A #27    C1A #13     3.026    0.476    1.093   -0.617    2.280  3.819  0.068 
 N2A #27    H2A #17     2.719    0.205    0.489   -0.284    0.000  3.409  0.033 
 N2A #27    C2B #18     4.106   -0.058    0.027   -0.085    0.000  3.819  0.068 
 N2A #27    H3A #22     2.677    0.264    0.578   -0.314    0.000  3.409  0.033 
 N2A #27    H4A #23     3.373   -0.033    0.038   -0.070    0.000  3.409  0.033 
 N2A #27    C3B #24     3.892   -0.067    0.053   -0.120    2.334  3.819  0.068 
 N2A #27    H4B #26     3.586   -0.030    0.017   -0.047    0.000  3.409  0.033 
 H5A #28    N1 #1       2.742    0.450    0.814   -0.364    0.000  3.667  0.028 
 H5A #28    N2 #2       3.051   -0.005    0.131   -0.135    0.000  3.409  0.033 
 H5A #28    C1 #3       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5A #28    C3 #5       3.284   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H5A #28    C4 #6       3.336    0.066    0.209   -0.143    0.000  4.035  0.021 
 H5A #28    H5 #11      2.684   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H5A #28    C1A #13     2.837    0.213    0.475   -0.263    0.000  3.599  0.028 
 H5A #28    H3A #22     3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5A #28    H4A #23     2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H5A #28    C3B #24     3.709   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H6A #29    C4 #6       3.921   -0.020    0.030   -0.050    0.000  4.035  0.021 
 H6A #29    C1A #13     3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H6A #29    H3A #22     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H6A #29    H4A #23     2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 N2B #30    N1 #1       3.611   -0.052    0.167   -0.219   -7.664  3.872  0.069 
 N2B #30    C2 #4       4.106   -0.058    0.027   -0.085    0.000  3.819  0.068 
 N2B #30    C3 #5       3.892   -0.067    0.053   -0.120    2.334  3.819  0.068 
 N2B #30    H4 #10      3.586   -0.030    0.017   -0.047    0.000  3.409  0.033 
 N2B #30    H5 #11      3.051   -0.005    0.131   -0.135    0.000  3.409  0.033 
 N2B #30    C1B #14     3.026    0.476    1.093   -0.617    2.280  3.819  0.068 
 N2B #30    H2B #20     2.719    0.205    0.489   -0.284    0.000  3.409  0.033 
 N2B #30    H3B #25     2.677    0.264    0.578   -0.314    0.000  3.409  0.033 
 N2B #30    H4B #26     3.373   -0.033    0.038   -0.070    0.000  3.409  0.033 
 H5B #31    N1 #1       2.742    0.450    0.814   -0.364    0.000  3.667  0.028 
 H5B #31    C3 #5       3.709   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H5B #31    H5 #11      2.684   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H5B #31    C1A #13     3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5B #31    C1B #14     2.837    0.213    0.475   -0.263    0.000  3.599  0.028 
 H5B #31    C3A #21     3.284   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H5B #31    H3B #25     3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5B #31    H4B #26     2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H5B #31    N2A #27     3.051   -0.005    0.131   -0.135    0.000  3.409  0.033 
 H5B #31    H5A #28     2.684   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H6B #32    C1B #14     3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H6B #32    H3B #25     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H6B #32    H4B #26     2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 C4A #33    N1 #1       4.381   -0.064    0.051   -0.116   22.458  4.298  0.066 
 C4A #33    C1A #13     3.789    0.002    0.271   -0.269   -8.640  4.266  0.062 
 C4A #33    C1B #14     4.904   -0.040    0.010   -0.050   -6.697  4.266  0.062 
 C4A #33    C2A #15     3.470    0.274    0.750   -0.476    0.000  4.266  0.062 
 C4A #33    H2A #17     3.171    0.166    0.364   -0.198    0.000  4.035  0.021 
 C4A #33    C2B #18     4.226   -0.062    0.070   -0.132    0.000  4.266  0.062 
 C4A #33    H3A #22     3.515    0.012    0.114   -0.102    0.000  4.035  0.021 
 C4A #33    C3B #24     3.989   -0.048    0.145   -0.193   -8.083  4.266  0.062 
 C4A #33    H4B #26     3.531    0.009    0.108   -0.099    0.000  4.035  0.021 
 C4A #33    H5A #28     3.132    0.200    0.415   -0.215    0.000  4.035  0.021 
 C4A #33    H6A #29     3.124    0.208    0.427   -0.218    0.000  4.035  0.021 
 C4A #33    H5B #31     3.336    0.066    0.209   -0.143    0.000  4.035  0.021 
 C4A #33    H6B #32     3.921   -0.020    0.030   -0.050    0.000  4.035  0.021 
 C4B #34    N1 #1       4.381   -0.064    0.051   -0.116   22.458  4.298  0.066 
 C4B #34    C1 #3       4.904   -0.040    0.010   -0.050   -6.697  4.266  0.062 
 C4B #34    C2 #4       4.226   -0.062    0.070   -0.133    0.000  4.266  0.062 
 C4B #34    C3 #5       3.989   -0.048    0.145   -0.193   -8.083  4.266  0.062 
 C4B #34    H4 #10      3.531    0.009    0.108   -0.099    0.000  4.035  0.021 
 C4B #34    H5 #11      3.336    0.066    0.209   -0.143    0.000  4.035  0.021 
 C4B #34    H6 #12      3.921   -0.020    0.030   -0.050    0.000  4.035  0.021 
 C4B #34    C1B #14     3.789    0.002    0.271   -0.269   -8.640  4.266  0.062 
 C4B #34    C2B #18     3.470    0.274    0.750   -0.476    0.000  4.266  0.062 
 C4B #34    H2B #20     3.171    0.166    0.364   -0.198    0.000  4.035  0.021 
 C4B #34    H3B #25     3.515    0.012    0.114   -0.102    0.000  4.035  0.021 
 C4B #34    H5B #31     3.132    0.200    0.415   -0.215    0.000  4.035  0.021 
 C4B #34    H6B #32     3.124    0.208    0.427   -0.218    0.000  4.035  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KINWEJ

 RING  1 HAS   5 SUBRINGS
  SUBRING           3 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  4 has  0 PI electrons
      PI PAIR ON SP2-N          14
 SUBRING  5 has  4 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2        20    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        20    C10 #10       1    C11 #11       1    C12 #12       3
 O1 #13        7    N1 #14       10    N2 #15        9    C13 #16       3
 C14 #17       1    C15 #18       1    O2 #19        6    C16 #20       1
 C17 #21       1    H1 #22        5    H2 #23        5    H3 #24        5
 H4 #25        5    H5 #26        5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5    H10 #31      28    H11 #32       5
 H12 #33       5    H13 #34       5    H14 #35       5    H15 #36       5
 H16 #37       5    H17 #38       5    H18 #39       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR4R   C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CR4R   C10 #10     CR     C11 #11     CR     C12 #12     C=ON
 O1 #13      O=CN   N1 #14      NC=O   N2 #15      N=C    C13 #16     C=N 
 C14 #17     CR     C15 #18     CR     O2 #19      OC=N   C16 #20     CR  
 C17 #21     CR     H1 #22      HC     H2 #23      HC     H3 #24      HC  
 H4 #25      HC     H5 #26      HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC     H10 #31     HNCO   H11 #32     HC  
 H12 #33     HC     H13 #34     HC     H14 #35     HC     H15 #36     HC  
 H16 #37     HC     H17 #38     HC     H18 #39     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.108    C3 #3     -0.108    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.108
 C9 #9      0.108    C10 #10    0.000    C11 #11    0.061    C12 #12    0.569
 O1 #13    -0.570    N1 #14    -0.368    N2 #15    -0.512    C13 #16    0.539
 C14 #17    0.061    C15 #18    0.000    O2 #19    -0.430    C16 #20    0.280
 C17 #21    0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.150
 H4 #25     0.150    H5 #26     0.150    H6 #27     0.150    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.370    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000    H15 #36    0.000
 H16 #37    0.000    H17 #38    0.000    H18 #39    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 O1 #13     0.000    N1 #14     0.000    N2 #15     0.000    C13 #16    0.000
 C14 #17    0.000    C15 #18    0.000    O2 #19     0.000    C16 #20    0.000
 C17 #21    0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000    H15 #36    0.000
 H16 #37    0.000    H17 #38    0.000    H18 #39    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     78.78392
 
 Bond Stretching          4.39012
 Angle Bending           46.68819
 Out-of-Plane Bending    -0.04057
 Stretch-Bend            -1.41205
 Bond Torsion
     Rotatable Bonds     -1.89626
     Ring Bonds           5.82690
     Total Torsion        3.93064
 Nonbonded
     vdW Repulsion       84.82669
     vdW Attraction     -52.44491
     Net vdW             32.38178
 Electrostatic           -7.15419
 
     RMS gradient =  3.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1   20     0      1.540    1.504    0.036     0.408     4.650
 C1 #1      C14 #17        1    1     0      1.543    1.508    0.035     0.346     4.258
 C1 #1      C15 #18        1    1     0      1.544    1.508    0.036     0.373     4.258
 C1 #1      H1 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      C3 #3         20   37     0      1.496    1.516   -0.020     0.116     3.740
 C2 #2      C9 #9         20   20     0      1.572    1.526    0.046     0.516     3.663
 C2 #2      H2 #23        20    5     0      1.098    1.093    0.005     0.010     4.852
 C3 #3      C4 #4         37   37     0      1.375    1.374    0.001     0.000     5.573
 C3 #3      C8 #8         37   37     0      1.378    1.374    0.004     0.005     5.573
 C4 #4      C5 #5         37   37     0      1.397    1.374    0.023     0.205     5.573
 C4 #4      H3 #24        37    5     0      1.084    1.084    0.000     0.000     5.306
 C5 #5      C6 #6         37   37     0      1.408    1.374    0.034     0.445     5.573
 C5 #5      H4 #25        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      C7 #7         37   37     0      1.397    1.374    0.023     0.200     5.573
 C6 #6      H5 #26        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #7      C8 #8         37   37     0      1.375    1.374    0.001     0.000     5.573
 C7 #7      H6 #27        37    5     0      1.084    1.084    0.000     0.000     5.306
 C8 #8      C9 #9         37   20     0      1.497    1.516   -0.019     0.098     3.740
 C9 #9      C10 #10       20    1     0      1.542    1.504    0.038     0.453     4.650
 C9 #9      H7 #28        20    5     0      1.098    1.093    0.005     0.010     4.852
 C10 #10    C11 #11        1    1     0      1.543    1.508    0.035     0.346     4.258
 C10 #10    C15 #18        1    1     0      1.543    1.508    0.035     0.356     4.258
 C10 #10    H8 #29         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    C12 #12        1    3     0      1.504    1.492    0.012     0.045     4.190
 C11 #11    C14 #17        1    1     0      1.526    1.508    0.018     0.092     4.258
 C11 #11    H9 #30         1    5     0      1.101    1.093    0.008     0.022     4.766
 C12 #12    O1 #13         3    7     0      1.231    1.222    0.009     0.066    12.950
 C12 #12    N1 #14         3   10     0      1.371    1.369    0.002     0.002     5.829
 N1 #14     N2 #15        10    9     0      1.364    1.347    0.017     0.089     4.480
 N1 #14     H10 #31       10   28     0      1.015    1.015    0.000     0.000     6.663
 N2 #15     C13 #16        9    3     0      1.293    1.290    0.003     0.008    10.077
 C13 #16    C14 #17        3    1     0      1.494    1.492    0.002     0.002     4.190
 C13 #16    O2 #19         3    6     0      1.358    1.355    0.003     0.004     5.801
 C14 #17    H11 #32        1    5     0      1.101    1.093    0.008     0.023     4.766
 C15 #18    H12 #33        1    5     0      1.096    1.093    0.003     0.003     4.766
 C15 #18    H13 #34        1    5     0      1.095    1.093    0.002     0.002     4.766
 O2 #19     C16 #20        6    1     0      1.436    1.418    0.018     0.111     5.047
 C16 #20    C17 #21        1    1     0      1.516    1.508    0.008     0.020     4.258
 C16 #20    H14 #35        1    5     0      1.095    1.093    0.002     0.002     4.766
 C16 #20    H15 #36        1    5     0      1.095    1.093    0.002     0.002     4.766
 C17 #21    H16 #37        1    5     0      1.094    1.093    0.001     0.000     4.766
 C17 #21    H17 #38        1    5     0      1.095    1.093    0.002     0.001     4.766
 C17 #21    H18 #39        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.3901


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C14   20    1    1    0     115.688    108.659      7.029      1.051      1.021
 C2   C1 #1      C15   20    1    1    0      99.632    108.659     -9.027      1.939      1.021
 C2   C1 #1      H1    20    1    5    0     112.687    111.000      1.687      0.044      0.706
 C14  C1 #1      C15    1    1    1    0      99.731    109.608     -9.877      1.945      0.851
 C14  C1 #1      H1     1    1    5    0     113.416    110.549      2.867      0.112      0.636
 C15  C1 #1      H1     1    1    5    0     114.213    110.549      3.664      0.182      0.636
 C1   C2 #2      C3     1   20   37    0     123.109    112.650     10.459      2.105      0.947
 C1   C2 #2      C9     1   20   20    0     102.557    113.313    -10.756      1.369      0.502
 C1   C2 #2      H2     1   20    5    0     111.828    114.057     -2.229      0.046      0.417
 C3   C2 #2      C9    37   20   20    4      86.376     86.810     -0.434      0.006      1.346
 C3   C2 #2      H2    37   20    5    0     115.404    115.670     -0.266      0.001      0.552
 C9   C2 #2      H2    20   20    5    0     113.302    113.940     -0.638      0.005      0.564
 C2   C3 #3      C4    20   37   37    0     144.235    129.614     14.621      3.131      0.744
 C2   C3 #3      C8    20   37   37    4      93.679     93.425      0.254      0.002      1.217
 C4   C3 #3      C8    37   37   37    0     122.015    119.977      2.038      0.060      0.669
 C3   C4 #4      C5    37   37   37    0     117.253    119.977     -2.724      0.111      0.669
 C3   C4 #4      H3    37   37    5    0     121.444    120.571      0.873      0.009      0.563
 C5   C4 #4      H3    37   37    5    0     121.302    120.571      0.731      0.007      0.563
 C4   C5 #5      C6    37   37   37    0     120.725    119.977      0.748      0.008      0.669
 C4   C5 #5      H4    37   37    5    0     119.777    120.571     -0.794      0.008      0.563
 C6   C5 #5      H4    37   37    5    0     119.496    120.571     -1.075      0.014      0.563
 C5   C6 #6      C7    37   37   37    0     120.705    119.977      0.728      0.008      0.669
 C5   C6 #6      H5    37   37    5    0     119.598    120.571     -0.973      0.012      0.563
 C7   C6 #6      H5    37   37    5    0     119.695    120.571     -0.876      0.010      0.563
 C6   C7 #7      C8    37   37   37    0     117.263    119.977     -2.714      0.110      0.669
 C6   C7 #7      H6    37   37    5    0     121.411    120.571      0.840      0.009      0.563
 C8   C7 #7      H6    37   37    5    0     121.325    120.571      0.754      0.007      0.563
 C3   C8 #8      C7    37   37   37    0     122.022    119.977      2.045      0.060      0.669
 C3   C8 #8      C9    37   37   20    4      93.780     93.425      0.355      0.003      1.217
 C7   C8 #8      C9    37   37   20    0     144.136    129.614     14.522      3.091      0.744
 C2   C9 #9      C8    20   20   37    4      86.163     86.810     -0.647      0.012      1.346
 C2   C9 #9      C10   20   20    1    0     102.569    113.313    -10.744      1.366      0.502
 C2   C9 #9      H7    20   20    5    0     113.300    113.940     -0.640      0.005      0.564
 C8   C9 #9      C10   37   20    1    0     123.281    112.650     10.631      2.172      0.947
 C8   C9 #9      H7    37   20    5    0     115.401    115.670     -0.269      0.001      0.552
 C10  C9 #9      H7     1   20    5    0     111.798    114.057     -2.259      0.047      0.417
 C9   C10 #10    C11   20    1    1    0     115.141    108.659      6.482      0.898      1.021
 C9   C10 #10    C15   20    1    1    0      99.735    108.659     -8.924      1.893      1.021
 C9   C10 #10    H8    20    1    5    0     112.725    111.000      1.725      0.045      0.706
 C11  C10 #10    C15    1    1    1    0      99.947    109.608     -9.661      1.859      0.851
 C11  C10 #10    H8     1    1    5    0     113.484    110.549      2.935      0.118      0.636
 C15  C10 #10    H8     1    1    5    0     114.380    110.549      3.831      0.199      0.636
 C10  C11 #11    C12    1    1    3    0     116.806    107.517      9.289      1.375      0.777
 C10  C11 #11    C14    1    1    1    0     103.408    109.608     -6.200      0.748      0.851
 C10  C11 #11    H9     1    1    5    0     107.696    110.549     -2.853      0.116      0.636
 C12  C11 #11    C14    3    1    1    0     116.531    107.517      9.014      1.297      0.777
 C12  C11 #11    H9     3    1    5    0     104.485    108.385     -3.900      0.223      0.650
 C14  C11 #11    H9     1    1    5    0     107.395    110.549     -3.154      0.142      0.636
 C11  C12 #12    O1     1    3    7    0     121.834    124.410     -2.576      0.139      0.938
 C11  C12 #12    N1     1    3   10    0     116.633    112.735      3.898      0.319      0.984
 O1   C12 #12    N1     7    3   10    0     121.402    127.152     -5.750      0.684      0.907
 C12  N1 #14     N2     3   10    9    0     126.798    116.443     10.355      2.560      1.174
 C12  N1 #14     H10    3   10   28    0     115.835    120.277     -4.442      0.256      0.575
 N2   N1 #14     H10    9   10   28    0     115.377    114.501      0.876      0.013      0.751
 N1   N2 #15     C13   10    9    3    0     118.484    109.548      8.936      2.240      1.365
 N2   C13 #16    C14    9    3    1    0     125.641    119.788      5.853      0.704      0.978
 N2   C13 #16    O2     9    3    6    0     122.824    119.478      3.346      0.306      1.275
 C14  C13 #16    O2     1    3    6    0     111.443    109.716      1.727      0.067      1.043
 C1   C14 #17    C11    1    1    1    0     103.472    109.608     -6.136      0.733      0.851
 C1   C14 #17    C13    1    1    3    0     118.994    107.517     11.477      2.064      0.777
 C1   C14 #17    H11    1    1    5    0     107.465    110.549     -3.084      0.136      0.636
 C11  C14 #17    C13    1    1    3    0     114.029    107.517      6.512      0.689      0.777
 C11  C14 #17    H11    1    1    5    0     107.530    110.549     -3.019      0.130      0.636
 C13  C14 #17    H11    3    1    5    0     104.802    108.385     -3.583      0.188      0.650
 C1   C15 #18    C10    1    1    1    0      93.174    109.608    -16.434      5.617      0.851
 C1   C15 #18    H12    1    1    5    0     113.079    110.549      2.530      0.088      0.636
 C1   C15 #18    H13    1    1    5    0     113.624    110.549      3.075      0.129      0.636
 C10  C15 #18    H12    1    1    5    0     113.070    110.549      2.521      0.087      0.636
 C10  C15 #18    H13    1    1    5    0     113.603    110.549      3.054      0.127      0.636
 H12  C15 #18    H13    5    1    5    0     109.580    108.836      0.744      0.006      0.516
 C13  O2 #19     C16    3    6    1    0     116.292    108.055      8.237      1.294      0.923
 O2   C16 #20    C17    6    1    1    0     108.007    108.133     -0.126      0.000      0.992
 O2   C16 #20    H14    6    1    5    0     109.464    108.577      0.887      0.013      0.781
 O2   C16 #20    H15    6    1    5    0     110.142    108.577      1.565      0.041      0.781
 C17  C16 #20    H14    1    1    5    0     109.778    110.549     -0.771      0.008      0.636
 C17  C16 #20    H15    1    1    5    0     109.581    110.549     -0.968      0.013      0.636
 H14  C16 #20    H15    5    1    5    0     109.843    108.836      1.007      0.011      0.516
 C16  C17 #21    H16    1    1    5    0     110.910    110.549      0.361      0.002      0.636
 C16  C17 #21    H17    1    1    5    0     110.628    110.549      0.079      0.000      0.636
 C16  C17 #21    H18    1    1    5    0     110.567    110.549      0.018      0.000      0.636
 H16  C17 #21    H17    5    1    5    0     108.864    108.836      0.028      0.000      0.516
 H16  C17 #21    H18    5    1    5    0     108.854    108.836      0.018      0.000      0.516
 H17  C17 #21    H18    5    1    5    0     106.908    108.836     -1.928      0.043      0.516

     TOTAL ANGLE STRAIN ENERGY =    46.6882


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C14   20    1    1    0     115.688      7.029      0.036      0.192      0.300
 C14  C1 #1      C2     1    1   20    0     115.688      7.029      0.035      0.184      0.300
 C2   C1 #1      C15   20    1    1    0      99.632     -9.027      0.036     -0.246      0.300
 C15  C1 #1      C2     1    1   20    0      99.632     -9.027      0.036     -0.246      0.300
 C2   C1 #1      H1    20    1    5    0     112.687      1.687      0.036      0.050      0.327
 H1   C1 #1      C2     5    1   20    0     112.687      1.687      0.000      0.000      0.069
 C14  C1 #1      C15    1    1    1    0      99.731     -9.877      0.035     -0.178      0.206
 C15  C1 #1      C14    1    1    1    0      99.731     -9.877      0.036     -0.185      0.206
 C14  C1 #1      H1     1    1    5    0     113.416      2.867      0.035      0.057      0.227
 H1   C1 #1      C14    5    1    1    0     113.416      2.867      0.000      0.000      0.070
 C15  C1 #1      H1     1    1    5    0     114.213      3.664      0.036      0.076      0.227
 H1   C1 #1      C15    5    1    1    0     114.213      3.664      0.000      0.000      0.070
 C1   C2 #2      C3     1   20   37    0     123.109     10.459      0.036      0.285      0.300
 C3   C2 #2      C1    37   20    1    0     123.109     10.459     -0.020     -0.161      0.300
 C1   C2 #2      C9     1   20   20    0     102.557    -10.756      0.036     -0.175      0.179
 C9   C2 #2      C1    20   20    1    0     102.557    -10.756      0.046     -0.005      0.004
 C1   C2 #2      H2     1   20    5    0     111.828     -2.229      0.036     -0.059      0.290
 H2   C2 #2      C1     5   20    1    0     111.828     -2.229      0.005     -0.003      0.098
 C3   C2 #2      C9    37   20   20    4      86.376     -0.434     -0.020      0.007      0.300
 C9   C2 #2      C3    20   20   37    4      86.376     -0.434      0.046     -0.015      0.300
 C3   C2 #2      H2    37   20    5    0     115.404     -0.266     -0.020      0.004      0.300
 H2   C2 #2      C3     5   20   37    0     115.404     -0.266      0.005      0.000      0.100
 C9   C2 #2      H2    20   20    5    0     113.302     -0.638      0.046     -0.006      0.079
 H2   C2 #2      C9     5   20   20    0     113.302     -0.638      0.005     -0.001      0.101
 C2   C3 #3      C4    20   37   37    0     144.235     14.621     -0.020     -0.225      0.300
 C4   C3 #3      C2    37   37   20    0     144.235     14.621      0.001      0.008      0.300
 C2   C3 #3      C8    20   37   37    4      93.679      0.254     -0.020     -0.004      0.300
 C8   C3 #3      C2    37   37   20    4      93.679      0.254      0.004      0.001      0.300
 C4   C3 #3      C8    37   37   37    0     122.015      2.038      0.001     -0.002     -0.411
 C8   C3 #3      C4    37   37   37    0     122.015      2.038      0.004     -0.008     -0.411
 C3   C4 #4      C5    37   37   37    0     117.253     -2.724      0.001      0.002     -0.411
 C5   C4 #4      C3    37   37   37    0     117.253     -2.724      0.023      0.065     -0.411
 C3   C4 #4      H3    37   37    5    0     121.444      0.873      0.001      0.000      0.250
 H3   C4 #4      C3     5   37   37    0     121.444      0.873      0.000      0.000      0.279
 C5   C4 #4      H3    37   37    5    0     121.302      0.731      0.023      0.011      0.250
 H3   C4 #4      C5     5   37   37    0     121.302      0.731      0.000      0.000      0.279
 C4   C5 #5      C6    37   37   37    0     120.725      0.748      0.023     -0.018     -0.411
 C6   C5 #5      C4    37   37   37    0     120.725      0.748      0.034     -0.027     -0.411
 C4   C5 #5      H4    37   37    5    0     119.777     -0.794      0.023     -0.012      0.250
 H4   C5 #5      C4     5   37   37    0     119.777     -0.794      0.003     -0.002      0.279
 C6   C5 #5      H4    37   37    5    0     119.496     -1.075      0.034     -0.023      0.250
 H4   C5 #5      C6     5   37   37    0     119.496     -1.075      0.003     -0.002      0.279
 C5   C6 #6      C7    37   37   37    0     120.705      0.728      0.034     -0.026     -0.411
 C7   C6 #6      C5    37   37   37    0     120.705      0.728      0.023     -0.017     -0.411
 C5   C6 #6      H5    37   37    5    0     119.598     -0.973      0.034     -0.021      0.250
 H5   C6 #6      C5     5   37   37    0     119.598     -0.973      0.003     -0.002      0.279
 C7   C6 #6      H5    37   37    5    0     119.695     -0.876      0.023     -0.013      0.250
 H5   C6 #6      C7     5   37   37    0     119.695     -0.876      0.003     -0.002      0.279
 C6   C7 #7      C8    37   37   37    0     117.263     -2.714      0.023      0.064     -0.411
 C8   C7 #7      C6    37   37   37    0     117.263     -2.714      0.001      0.003     -0.411
 C6   C7 #7      H6    37   37    5    0     121.411      0.840      0.023      0.012      0.250
 H6   C7 #7      C6     5   37   37    0     121.411      0.840      0.000      0.000      0.279
 C8   C7 #7      H6    37   37    5    0     121.325      0.754      0.001      0.001      0.250
 H6   C7 #7      C8     5   37   37    0     121.325      0.754      0.000      0.000      0.279
 C3   C8 #8      C7    37   37   37    0     122.022      2.045      0.004     -0.008     -0.411
 C7   C8 #8      C3    37   37   37    0     122.022      2.045      0.001     -0.002     -0.411
 C3   C8 #8      C9    37   37   20    4      93.780      0.355      0.004      0.001      0.300
 C9   C8 #8      C3    20   37   37    4      93.780      0.355     -0.019     -0.005      0.300
 C7   C8 #8      C9    37   37   20    0     144.136     14.522      0.001      0.012      0.300
 C9   C8 #8      C7    20   37   37    0     144.136     14.522     -0.019     -0.204      0.300
 C2   C9 #9      C8    20   20   37    4      86.163     -0.647      0.046     -0.023      0.300
 C8   C9 #9      C2    37   20   20    4      86.163     -0.647     -0.019      0.009      0.300
 C2   C9 #9      C10   20   20    1    0     102.569    -10.744      0.046     -0.005      0.004
 C10  C9 #9      C2     1   20   20    0     102.569    -10.744      0.038     -0.185      0.179
 C2   C9 #9      H7    20   20    5    0     113.300     -0.640      0.046     -0.006      0.079
 H7   C9 #9      C2     5   20   20    0     113.300     -0.640      0.005     -0.001      0.101
 C8   C9 #9      C10   37   20    1    0     123.281     10.631     -0.019     -0.150      0.300
 C10  C9 #9      C8     1   20   37    0     123.281     10.631      0.038      0.306      0.300
 C8   C9 #9      H7    37   20    5    0     115.401     -0.269     -0.019      0.004      0.300
 H7   C9 #9      C8     5   20   37    0     115.401     -0.269      0.005      0.000      0.100
 C10  C9 #9      H7     1   20    5    0     111.798     -2.259      0.038     -0.063      0.290
 H7   C9 #9      C10    5   20    1    0     111.798     -2.259      0.005     -0.003      0.098
 C9   C10 #10    C11   20    1    1    0     115.141      6.482      0.038      0.187      0.300
 C11  C10 #10    C9     1    1   20    0     115.141      6.482      0.035      0.170      0.300
 C9   C10 #10    C15   20    1    1    0      99.735     -8.924      0.038     -0.257      0.300
 C15  C10 #10    C9     1    1   20    0      99.735     -8.924      0.035     -0.238      0.300
 C9   C10 #10    H8    20    1    5    0     112.725      1.725      0.038      0.054      0.327
 H8   C10 #10    C9     5    1   20    0     112.725      1.725      0.000      0.000      0.069
 C11  C10 #10    C15    1    1    1    0      99.947     -9.661      0.035     -0.174      0.206
 C15  C10 #10    C11    1    1    1    0      99.947     -9.661      0.035     -0.177      0.206
 C11  C10 #10    H8     1    1    5    0     113.484      2.935      0.035      0.058      0.227
 H8   C10 #10    C11    5    1    1    0     113.484      2.935      0.000      0.000      0.070
 C15  C10 #10    H8     1    1    5    0     114.380      3.831      0.035      0.077      0.227
 H8   C10 #10    C15    5    1    1    0     114.380      3.831      0.000      0.000      0.070
 C10  C11 #11    C12    1    1    3    0     116.806      9.289      0.035      0.171      0.211
 C12  C11 #11    C10    3    1    1    0     116.806      9.289      0.012      0.027      0.092
 C10  C11 #11    C14    1    1    1    0     103.408     -6.200      0.035     -0.112      0.206
 C14  C11 #11    C10    1    1    1    0     103.408     -6.200      0.018     -0.056      0.206
 C10  C11 #11    H9     1    1    5    0     107.696     -2.853      0.035     -0.057      0.227
 H9   C11 #11    C10    5    1    1    0     107.696     -2.853      0.008     -0.004      0.070
 C12  C11 #11    C14    3    1    1    0     116.531      9.014      0.012      0.026      0.092
 C14  C11 #11    C12    1    1    3    0     116.531      9.014      0.018      0.084      0.211
 C12  C11 #11    H9     3    1    5    0     104.485     -3.900      0.012     -0.019      0.157
 H9   C11 #11    C12    5    1    3    0     104.485     -3.900      0.008     -0.009      0.115
 C14  C11 #11    H9     1    1    5    0     107.395     -3.154      0.018     -0.032      0.227
 H9   C11 #11    C14    5    1    1    0     107.395     -3.154      0.008     -0.004      0.070
 C11  C12 #12    O1     1    3    7    0     121.834     -2.576      0.012     -0.012      0.154
 O1   C12 #12    C11    7    3    1    0     121.834     -2.576      0.009     -0.047      0.856
 C11  C12 #12    N1     1    3   10    0     116.633      3.898      0.012      0.027      0.223
 N1   C12 #12    C11   10    3    1    0     116.633      3.898      0.002      0.016      0.732
 O1   C12 #12    N1     7    3   10    0     121.402     -5.750      0.009     -0.095      0.771
 N1   C12 #12    O1    10    3    7    0     121.402     -5.750      0.002     -0.012      0.353
 C12  N1 #14     N2     3   10    9    0     126.798     10.355      0.002      0.018      0.300
 N2   N1 #14     C12    9   10    3    0     126.798     10.355      0.017      0.132      0.300
 C12  N1 #14     H10    3   10   28    0     115.835     -4.442      0.002     -0.003      0.137
 H10  N1 #14     C12   28   10    3    0     115.835     -4.442      0.000      0.000      0.066
 N2   N1 #14     H10    9   10   28    0     115.377      0.876      0.017      0.011      0.300
 H10  N1 #14     N2    28   10    9    0     115.377      0.876      0.000      0.000      0.100
 N1   N2 #15     C13   10    9    3    0     118.484      8.936      0.017      0.114      0.300
 C13  N2 #15     N1     3    9   10    0     118.484      8.936      0.003      0.023      0.300
 N2   C13 #16    C14    9    3    1    0     125.641      5.853      0.003      0.015      0.300
 C14  C13 #16    N2     1    3    9    0     125.641      5.853      0.002      0.011      0.300
 N2   C13 #16    O2     9    3    6    0     122.824      3.346      0.003      0.009      0.300
 O2   C13 #16    N2     6    3    9    0     122.824      3.346      0.003      0.008      0.300
 C14  C13 #16    O2     1    3    6    0     111.443      1.727      0.002      0.004      0.338
 O2   C13 #16    C14    6    3    1    0     111.443      1.727      0.003      0.010      0.732
 C1   C14 #17    C11    1    1    1    0     103.472     -6.136      0.035     -0.110      0.206
 C11  C14 #17    C1     1    1    1    0     103.472     -6.136      0.018     -0.056      0.206
 C1   C14 #17    C13    1    1    3    0     118.994     11.477      0.035      0.212      0.211
 C13  C14 #17    C1     3    1    1    0     118.994     11.477      0.002      0.007      0.092
 C1   C14 #17    H11    1    1    5    0     107.465     -3.084      0.035     -0.061      0.227
 H11  C14 #17    C1     5    1    1    0     107.465     -3.084      0.008     -0.004      0.070
 C11  C14 #17    C13    1    1    3    0     114.029      6.512      0.018      0.061      0.211
 C13  C14 #17    C11    3    1    1    0     114.029      6.512      0.002      0.004      0.092
 C11  C14 #17    H11    1    1    5    0     107.530     -3.019      0.018     -0.030      0.227
 H11  C14 #17    C11    5    1    1    0     107.530     -3.019      0.008     -0.004      0.070
 C13  C14 #17    H11    3    1    5    0     104.802     -3.583      0.002     -0.003      0.157
 H11  C14 #17    C13    5    1    3    0     104.802     -3.583      0.008     -0.008      0.115
 C1   C15 #18    C10    1    1    1    0      93.174    -16.434      0.036     -0.308      0.206
 C10  C15 #18    C1     1    1    1    0      93.174    -16.434      0.035     -0.300      0.206
 C1   C15 #18    H12    1    1    5    0     113.079      2.530      0.036      0.052      0.227
 H12  C15 #18    C1     5    1    1    0     113.079      2.530      0.003      0.001      0.070
 C1   C15 #18    H13    1    1    5    0     113.624      3.075      0.036      0.063      0.227
 H13  C15 #18    C1     5    1    1    0     113.624      3.075      0.002      0.001      0.070
 C10  C15 #18    H12    1    1    5    0     113.070      2.521      0.035      0.051      0.227
 H12  C15 #18    C10    5    1    1    0     113.070      2.521      0.003      0.001      0.070
 C10  C15 #18    H13    1    1    5    0     113.603      3.054      0.035      0.061      0.227
 H13  C15 #18    C10    5    1    1    0     113.603      3.054      0.002      0.001      0.070
 H12  C15 #18    H13    5    1    5    0     109.580      0.744      0.003      0.001      0.115
 H13  C15 #18    H12    5    1    5    0     109.580      0.744      0.002      0.000      0.115
 C13  O2 #19     C16    3    6    1    0     116.292      8.237      0.003      0.016      0.252
 C16  O2 #19     C13    1    6    3    0     116.292      8.237      0.018     -0.056     -0.153
 O2   C16 #20    C17    6    1    1    0     108.007     -0.126      0.018     -0.002      0.417
 C17  C16 #20    O2     1    1    6    0     108.007     -0.126      0.008      0.000      0.173
 O2   C16 #20    H14    6    1    5    0     109.464      0.887      0.018      0.017      0.436
 H14  C16 #20    O2     5    1    6    0     109.464      0.887      0.002      0.000      0.013
 O2   C16 #20    H15    6    1    5    0     110.142      1.565      0.018      0.031      0.436
 H15  C16 #20    O2     5    1    6    0     110.142      1.565      0.002      0.000      0.013
 C17  C16 #20    H14    1    1    5    0     109.778     -0.771      0.008     -0.004      0.227
 H14  C16 #20    C17    5    1    1    0     109.778     -0.771      0.002      0.000      0.070
 C17  C16 #20    H15    1    1    5    0     109.581     -0.968      0.008     -0.004      0.227
 H15  C16 #20    C17    5    1    1    0     109.581     -0.968      0.002      0.000      0.070
 H14  C16 #20    H15    5    1    5    0     109.843      1.007      0.002      0.001      0.115
 H15  C16 #20    H14    5    1    5    0     109.843      1.007      0.002      0.001      0.115
 C16  C17 #21    H16    1    1    5    0     110.910      0.361      0.008      0.002      0.227
 H16  C17 #21    C16    5    1    1    0     110.910      0.361      0.001      0.000      0.070
 C16  C17 #21    H17    1    1    5    0     110.628      0.079      0.008      0.000      0.227
 H17  C17 #21    C16    5    1    1    0     110.628      0.079      0.002      0.000      0.070
 C16  C17 #21    H18    1    1    5    0     110.567      0.018      0.008      0.000      0.227
 H18  C17 #21    C16    5    1    1    0     110.567      0.018      0.002      0.000      0.070
 H16  C17 #21    H17    5    1    5    0     108.864      0.028      0.001      0.000      0.115
 H17  C17 #21    H16    5    1    5    0     108.864      0.028      0.002      0.000      0.115
 H16  C17 #21    H18    5    1    5    0     108.854      0.018      0.001      0.000      0.115
 H18  C17 #21    H16    5    1    5    0     108.854      0.018      0.002      0.000      0.115
 H17  C17 #21    H18    5    1    5    0     106.908     -1.928      0.002     -0.001      0.115
 H18  C17 #21    H17    5    1    5    0     106.908     -1.928      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.4120


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C3   C4   C8 #8         20 37 37 37         3.429       0.009      0.035
 C2   C3   C8   C4 #4         20 37 37 37        -2.007       0.003      0.035
 C4   C3   C8   C2 #2         37 37 37 20         2.363       0.004      0.035
 C3   C4   C5   H3 #24        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #25        37 37 37  5        -0.306       0.000      0.015
 C4   C5   H4   C6 #6         37 37  5 37         0.303       0.000      0.015
 C6   C5   H4   C4 #4         37 37  5 37        -0.302       0.000      0.015
 C5   C6   C7   H5 #26        37 37 37  5        -0.397       0.000      0.015
 C5   C6   H5   C7 #7         37 37  5 37         0.392       0.000      0.015
 C7   C6   H5   C5 #5         37 37  5 37        -0.393       0.000      0.015
 C6   C7   C8   H6 #27        37 37 37  5         0.308       0.000      0.015
 C6   C7   H6   C8 #8         37 37  5 37        -0.321       0.000      0.015
 C8   C7   H6   C6 #6         37 37  5 37         0.321       0.000      0.015
 C3   C8   C7   C9 #9         37 37 37 20         2.214       0.004      0.035
 C3   C8   C9   C7 #7         37 37 20 37        -1.881       0.003      0.035
 C7   C8   C9   C3 #3         37 37 20 37         3.205       0.008      0.035
 C11  C12  O1   N1 #14         1  3  7 10         3.668       0.038      0.129
 C11  C12  N1   O1 #13         1  3 10  7        -3.486       0.034      0.129
 O1   C12  N1   C11 #11        7  3 10  1         3.651       0.038      0.129
 C12  N1   N2   H10 #31        3 10  9 28        15.165      -0.101     -0.020
 C12  N1   H10  N2 #15         3 10 28  9       -13.458      -0.079     -0.020
 N2   N1   H10  C12 #12        9 10 28  3        13.406      -0.079     -0.020
 N2   C13  C14  O2 #19         9  3  1  6        -3.171       0.029      0.130
 N2   C13  O2   C14 #17        9  3  6  1         3.066       0.027      0.130
 C14  C13  O2   N2 #15         1  3  6  9        -2.768       0.022      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0406


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1  20  37  37     0     -81.114     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      C8        1  20  37  37     0     102.322     0.000   0.000   0.000   0.000
 C1   C2 #2      C9 #9      C8        1  20  20  37     0    -122.846     0.199   0.000   0.000   0.200
 C1   C2 #2      C9 #9      C10       1  20  20   1     5       0.420     0.236   0.000   0.000   0.236
 C1   C2 #2      C9 #9      H7        1  20  20   5     0     121.100     0.422   0.067   0.081   0.347
 C1   C14 #17    C11 #11    C10       1   1   1   1     5      -0.414     1.270   0.144  -0.547   1.126
 C1   C14 #17    C11 #11    C12       1   1   1   3     0     129.169     0.053   0.066  -0.156   0.143
 C1   C14 #17    C11 #11    H9        1   1   1   5     0    -114.126    -0.078   0.639  -0.630   0.264
 C1   C14 #17    C13 #16    N2        1   1   3   9     0    -129.950     0.515   0.000   0.400   0.300
 C1   C14 #17    C13 #16    O2        1   1   3   6     0      53.457    -0.302  -0.117  -0.333   0.202
 C1   C15 #18    C10 #10    C9        1   1   1  20     5     -59.756    -0.447   0.200  -0.800   1.500
 C1   C15 #18    C10 #10    C11       1   1   1   1     5      58.130    -0.282   0.144  -0.547   1.126
 C1   C15 #18    C10 #10    H8        1   1   1   5     0     179.708     0.000   0.639  -0.630   0.264
 C2   C1 #1      C14 #17    C11      20   1   1   1     0     -68.474     0.015   0.000   0.000   0.300
 C2   C1 #1      C14 #17    C13      20   1   1   3     0      59.222     0.000   0.000   0.000   0.300
 C2   C1 #1      C14 #17    H11      20   1   1   5     0     177.944     0.001   0.000   0.000   0.300
 C2   C1 #1      C15 #18    C10      20   1   1   1     5      60.051    -0.451   0.200  -0.800   1.500
 C2   C1 #1      C15 #18    H12      20   1   1   5     0     -56.707     0.002   0.000   0.000   0.300
 C2   C1 #1      C15 #18    H13      20   1   1   5     0     177.563     0.001   0.000   0.000   0.300
 C2   C3 #3      C4 #4      C5       20  37  37  37     0    -177.266     0.016   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H3       20  37  37   5     0       2.761     0.016   0.000   7.000   0.000
 C2   C3 #3      C8 #8      C7       20  37  37  37     0     178.112     0.008   0.000   7.000   0.000
 C2   C3 #3      C8 #8      C9       20  37  37  20     4       0.331     0.000   0.000   6.000   0.000
 C2   C9 #9      C8 #8      C3       20  20  37  37     4      -0.315     0.000   0.000   0.000   0.000
 C2   C9 #9      C8 #8      C7       20  20  37  37     0    -177.103     0.000   0.000   0.000   0.000
 C2   C9 #9      C10 #10    C11      20  20   1   1     0     -68.712     0.018   0.000   0.000   0.350
 C2   C9 #9      C10 #10    C15      20  20   1   1     5      37.198     0.111   0.000   0.000   0.350
 C2   C9 #9      C10 #10    H8       20  20   1   5     0     158.928     0.099   0.000   0.000   0.361
 C3   C2 #2      C1 #1      C14      37  20   1   1     0     -25.984     0.212   0.000   0.000   0.350
 C3   C2 #2      C1 #1      C15      37  20   1   1     0    -131.760     0.318   0.000   0.000   0.350
 C3   C2 #2      C1 #1      H1       37  20   1   5     0     106.785     0.310   0.000   0.000   0.350
 C3   C2 #2      C9 #9      C8       37  20  20  37     4       0.290     0.000   0.000   0.000   0.000
 C3   C2 #2      C9 #9      C10      37  20  20   1     0     123.557     0.198   0.000   0.000   0.200
 C3   C2 #2      C9 #9      H7       37  20  20   5     0    -115.763     0.198   0.000   0.000   0.200
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.993     0.002   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H4       37  37  37   5     0    -179.359     0.001   0.000   7.000   0.000
 C3   C8 #8      C7 #7      C6       37  37  37  37     0       0.689     0.001   0.000   7.000   0.000
 C3   C8 #8      C7 #7      H6       37  37  37   5     0    -179.672     0.000   0.000   7.000   0.000
 C3   C8 #8      C9 #9      C10      37  37  20   1     0    -102.841     0.000   0.000   0.000   0.000
 C3   C8 #8      C9 #9      H7       37  37  20   5     0     113.702     0.000   0.000   0.000   0.000
 C4   C3 #3      C2 #2      C9       37  37  20  20     0     176.249     0.000   0.000   0.000   0.000
 C4   C3 #3      C2 #2      H2       37  37  20   5     0      62.124     0.000   0.000   0.000   0.000
 C4   C3 #3      C8 #8      C7       37  37  37  37     0       0.480     0.000   0.000   7.000   0.000
 C4   C3 #3      C8 #8      C9       37  37  37  20     0    -177.301     0.016   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0       0.143     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H5       37  37  37   5     0     179.686     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      C8       37  37  37  37     0      -1.311     0.004   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.979     0.002   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H6       37  37  37   5     0     179.382     0.001   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H3       37  37  37   5     0    -179.034     0.002   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  20     0     176.908     0.020   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H4       37  37  37   5     0    -179.505     0.001   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  20   1     0      80.372     0.000   0.000   0.000   0.000
 C7   C8 #8      C9 #9      H7       37  37  20   5     0     -63.086     0.000   0.000   0.000   0.000
 C8   C3 #3      C2 #2      C9       37  37  20  20     4      -0.316     0.000   0.000   0.000   0.000
 C8   C3 #3      C2 #2      H2       37  37  20   5     0    -114.440     0.000   0.000   0.000   0.000
 C8   C3 #3      C4 #4      H3       37  37  37   5     0     178.716     0.004   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H5       37  37  37   5     0     179.477     0.001   0.000   7.000   0.000
 C8   C9 #9      C2 #2      H2       37  20  20   5     0     116.442     0.198   0.000   0.000   0.200
 C8   C9 #9      C10 #10    C11      37  20   1   1     0      24.978     0.220   0.000   0.000   0.350
 C8   C9 #9      C10 #10    C15      37  20   1   1     0     130.887     0.322   0.000   0.000   0.350
 C8   C9 #9      C10 #10    H8       37  20   1   5     0    -107.382     0.313   0.000   0.000   0.350
 C9   C2 #2      C1 #1      C14      20  20   1   1     0      67.912     0.015   0.000   0.000   0.350
 C9   C2 #2      C1 #1      C15      20  20   1   1     5     -37.864     0.105   0.000   0.000   0.350
 C9   C2 #2      C1 #1      H1       20  20   1   5     0    -159.319     0.096   0.000   0.000   0.361
 C9   C8 #8      C7 #7      H6       20  37  37   5     0      -3.453     0.025   0.000   7.000   0.000
 C9   C10 #10    C11 #11    C12      20   1   1   3     0     -60.235     0.000   0.000   0.000   0.300
 C9   C10 #10    C11 #11    C14      20   1   1   1     0      69.181     0.017   0.000   0.000   0.300
 C9   C10 #10    C11 #11    H9       20   1   1   5     0    -177.324     0.001   0.000   0.000   0.300
 C9   C10 #10    C15 #18    H12      20   1   1   5     0      57.010     0.002   0.000   0.000   0.300
 C9   C10 #10    C15 #18    H13      20   1   1   5     0    -177.287     0.002   0.000   0.000   0.300
 C10  C9 #9      C2 #2      H2        1  20  20   5     0    -120.291     0.424   0.067   0.081   0.347
 C10  C11 #11    C12 #12    O1        1   1   3   7     0     -49.351     0.786   0.825   0.139   0.325
 C10  C11 #11    C12 #12    N1        1   1   3  10     0     134.753     1.615  -0.927   1.112   1.388
 C10  C11 #11    C14 #17    C13       1   1   1   3     0    -131.146     0.054   0.066  -0.156   0.143
 C10  C11 #11    C14 #17    H11       1   1   1   5     0     113.121    -0.083   0.639  -0.630   0.264
 C10  C15 #18    C1 #1      C14       1   1   1   1     5     -58.321    -0.284   0.144  -0.547   1.126
 C10  C15 #18    C1 #1      H1        1   1   1   5     0    -179.601     0.000   0.639  -0.630   0.264
 C11  C10 #10    C9 #9      H7        1   1  20   5     0     169.578     0.025   0.000   0.000   0.350
 C11  C10 #10    C15 #18    H12       1   1   1   5     0     174.896     0.001   0.639  -0.630   0.264
 C11  C10 #10    C15 #18    H13       1   1   1   5     0     -59.400     0.015   0.639  -0.630   0.264
 C11  C12 #12    N1 #14     N2        1   3  10   9     0     -16.178     0.466   0.000   6.000   0.000
 C11  C12 #12    N1 #14     H10       1   3  10  28     0    -179.281     0.001  -0.294   5.805   1.342
 C11  C14 #17    C1 #1      C15       1   1   1   1     5      37.242     0.284   0.144  -0.547   1.126
 C11  C14 #17    C1 #1      H1        1   1   1   5     0     159.094     0.012   0.639  -0.630   0.264
 C11  C14 #17    C13 #16    N2        1   1   3   9     0      -7.355     0.296   0.000   0.400   0.300
 C11  C14 #17    C13 #16    O2        1   1   3   6     0     176.052     0.000  -0.117  -0.333   0.202
 C12  C11 #11    C10 #10    C15       3   1   1   1     0    -166.015     0.010   0.066  -0.156   0.143
 C12  C11 #11    C10 #10    H8        3   1   1   5     0      71.768    -0.116  -0.256   0.058   0.000
 C12  C11 #11    C14 #17    C13       3   1   1   3     0      -1.563    -0.695   0.443   0.000  -1.140
 C12  C11 #11    C14 #17    H11       3   1   1   5     0    -117.296    -0.023  -0.256   0.058   0.000
 C12  N1 #14     N2 #15     C13       3  10   9   3     0       7.758     0.109   0.000   6.000   0.000
 O1   C12 #12    C11 #11    C14       7   3   1   1     0    -172.215     0.020   0.825   0.139   0.325
 O1   C12 #12    C11 #11    H9        7   3   1   5     0      69.484    -0.771   0.659  -1.407   0.308
 O1   C12 #12    N1 #14     N2        7   3  10   9     0     167.907     0.263   0.000   6.000   0.000
 O1   C12 #12    N1 #14     H10       7   3  10  28     0       4.804     1.021   1.435   4.975  -0.454
 N1   C12 #12    C11 #11    C14      10   3   1   1     0      11.889     0.388  -0.927   1.112   1.388
 N1   C12 #12    C11 #11    H9       10   3   1   5     0    -106.412     0.566  -0.412   0.693   0.087
 N1   N2 #15     C13 #16    C14      10   9   3   1     0       5.076     0.125   0.000  16.000   0.000
 N1   N2 #15     C13 #16    O2       10   9   3   6     0    -178.698     0.008   0.000  16.000   0.000
 N2   C13 #16    C14 #17    H11       9   3   1   5     0     109.962     0.633   0.000   0.400   0.300
 N2   C13 #16    O2 #19     C16       9   3   6   1     0       1.062     0.002   0.000   5.500   0.000
 C13  N2 #15     N1 #14     H10       3   9  10  28     0     170.928     0.149   0.000   6.000   0.000
 C13  C14 #17    C1 #1      C15       3   1   1   1     0     164.938     0.012   0.066  -0.156   0.143
 C13  C14 #17    C1 #1      H1        3   1   1   5     0     -73.209    -0.112  -0.256   0.058   0.000
 C13  C14 #17    C11 #11    H9        3   1   1   5     0     115.141    -0.026  -0.256   0.058   0.000
 C13  O2 #19     C16 #20    C17       3   6   1   1     0     176.172     0.003  -0.547   0.000   0.320
 C13  O2 #19     C16 #20    H14       3   6   1   5     0     -64.340     0.406   0.572   0.000  -0.304
 C13  O2 #19     C16 #20    H15       3   6   1   5     0      56.530     0.441   0.572   0.000  -0.304
 C14  C1 #1      C2 #2      H2        1   1  20   5     0    -170.366     0.022   0.000   0.000   0.350
 C14  C1 #1      C15 #18    H12       1   1   1   5     0    -175.079     0.001   0.639  -0.630   0.264
 C14  C1 #1      C15 #18    H13       1   1   1   5     0      59.192     0.019   0.639  -0.630   0.264
 C14  C11 #11    C10 #10    C15       1   1   1   1     5     -36.599     0.308   0.144  -0.547   1.126
 C14  C11 #11    C10 #10    H8        1   1   1   5     0    -158.816     0.013   0.639  -0.630   0.264
 C14  C13 #16    O2 #19     C16       1   3   6   1     0     177.767     0.009  -1.244   5.482   0.365
 C15  C1 #1      C2 #2      H2        1   1  20   5     0      83.858     0.120   0.000   0.000   0.350
 C15  C1 #1      C14 #17    H11       1   1   1   5     0     -76.341    -0.154   0.639  -0.630   0.264
 C15  C10 #10    C9 #9      H7        1   1  20   5     0     -84.512     0.125   0.000   0.000   0.350
 C15  C10 #10    C11 #11    H9        1   1   1   5     0      76.895    -0.157   0.639  -0.630   0.264
 O2   C13 #16    C14 #17    H11       6   3   1   5     0     -66.631    -0.516   0.000  -0.624   0.330
 O2   C16 #20    C17 #21    H16       6   1   1   5     0     179.778     0.000  -0.654   1.072   0.279
 O2   C16 #20    C17 #21    H17       6   1   1   5     0      58.870     0.290  -0.654   1.072   0.279
 O2   C16 #20    C17 #21    H18       6   1   1   5     0     -59.369     0.300  -0.654   1.072   0.279
 H1   C1 #1      C2 #2      H2        5   1  20   5     0     -37.597     0.105   0.000   0.000   0.344
 H1   C1 #1      C14 #17    H11       5   1   1   5     0      45.512    -0.421   0.284  -1.386   0.314
 H1   C1 #1      C15 #18    H12       5   1   1   5     0      63.641    -0.905   0.284  -1.386   0.314
 H1   C1 #1      C15 #18    H13       5   1   1   5     0     -62.089    -0.873   0.284  -1.386   0.314
 H2   C2 #2      C9 #9      H7        5  20  20   5     0       0.389     0.424   0.000   0.000   0.424
 H3   C4 #4      C5 #5      H4        5  37  37   5     0       0.613     0.001   0.000   7.000   0.000
 H4   C5 #5      C6 #6      H5        5  37  37   5     0       0.038     0.000   0.000   7.000   0.000
 H5   C6 #6      C7 #7      H6        5  37  37   5     0      -0.161     0.000   0.000   7.000   0.000
 H7   C9 #9      C10 #10    H8        5  20   1   5     0      37.218     0.109   0.000   0.000   0.344
 H8   C10 #10    C11 #11    H9        5   1   1   5     0     -45.322    -0.415   0.284  -1.386   0.314
 H8   C10 #10    C15 #18    H12       5   1   1   5     0     -63.526    -0.903   0.284  -1.386   0.314
 H8   C10 #10    C15 #18    H13       5   1   1   5     0      62.178    -0.875   0.284  -1.386   0.314
 H9   C11 #11    C14 #17    H11       5   1   1   5     0      -0.591     0.598   0.284  -1.386   0.314
 H14  C16 #20    C17 #21    H16       5   1   1   5     0      60.489    -0.838   0.284  -1.386   0.314
 H14  C16 #20    C17 #21    H17       5   1   1   5     0     -60.419    -0.836   0.284  -1.386   0.314
 H14  C16 #20    C17 #21    H18       5   1   1   5     0    -178.658     0.000   0.284  -1.386   0.314
 H15  C16 #20    C17 #21    H16       5   1   1   5     0     -60.227    -0.832   0.284  -1.386   0.314
 H15  C16 #20    C17 #21    H17       5   1   1   5     0     178.866     0.000   0.284  -1.386   0.314
 H15  C16 #20    C17 #21    H18       5   1   1   5     0      60.627    -0.841   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.9306


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.331    32.382    84.827   -52.445    -7.154    -1.896

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.729   -0.035    0.202   -0.237    0.000  4.075  0.067 
 C5 #5      C2 #2       3.860   -0.058    0.132   -0.190   -1.032  4.075  0.067 
 C6 #6      C2 #2       4.136   -0.066    0.055   -0.121   -1.285  4.075  0.067 
 C6 #6      C3 #3       2.746    4.677    6.746   -2.068    1.443  4.193  0.068 
 C7 #7      C1 #1       4.495   -0.051    0.019   -0.070    0.000  4.075  0.067 
 C7 #7      C2 #2       3.452    0.115    0.506   -0.391   -1.152  4.075  0.067 
 C7 #7      C4 #4       2.836    3.434    5.123   -1.690    1.942  4.193  0.068 
 C8 #8      C1 #1       3.193    0.556    1.204   -0.648    0.000  4.075  0.067 
 C8 #8      C5 #5       2.746    4.683    6.754   -2.070    1.443  4.193  0.068 
 C9 #9      C4 #4       3.454    0.112    0.502   -0.390   -1.151  4.075  0.067 
 C9 #9      C5 #5       4.138   -0.066    0.055   -0.120   -1.284  4.075  0.067 
 C9 #9      C6 #6       3.861   -0.058    0.131   -0.189   -1.032  4.075  0.067 
 C10 #10    C3 #3       3.204    0.526    1.159   -0.633    0.000  4.075  0.067 
 C10 #10    C4 #4       4.511   -0.051    0.018   -0.068    0.000  4.075  0.067 
 C10 #10    C7 #7       3.731   -0.036    0.201   -0.236    0.000  4.075  0.067 
 C11 #11    C2 #2       3.033    0.732    1.468   -0.736    0.532  3.938  0.068 
 C11 #11    C3 #3       3.410    0.159    0.583   -0.424   -0.632  4.075  0.067 
 C11 #11    C4 #4       4.447   -0.054    0.021   -0.075   -0.676  4.075  0.067 
 C11 #11    C7 #7       3.908   -0.062    0.113   -0.175   -0.768  4.075  0.067 
 C11 #11    C8 #8       3.076    0.950    1.771   -0.822   -0.525  4.075  0.067 
 C12 #12    C1 #1       3.627   -0.036    0.205   -0.241    0.000  3.961  0.068 
 C12 #12    C2 #2       3.834   -0.065    0.102   -0.168    5.254  3.961  0.068 
 C12 #12    C3 #3       3.618    0.011    0.311   -0.300   -5.564  4.095  0.067 
 C12 #12    C4 #4       4.382   -0.058    0.028   -0.086   -6.395  4.095  0.067 
 C12 #12    C5 #5       4.560   -0.050    0.016   -0.066   -6.148  4.095  0.067 
 C12 #12    C6 #6       4.080   -0.067    0.070   -0.137   -6.863  4.095  0.067 
 C12 #12    C7 #7       3.295    0.359    0.908   -0.549   -8.473  4.095  0.067 
 C12 #12    C8 #8       3.010    1.345    2.325   -0.980   -6.668  4.095  0.067 
 C12 #12    C9 #9       3.188    0.362    0.917   -0.555    4.726  3.961  0.068 
 O1 #13     C3 #3       4.361   -0.045    0.015   -0.060    4.634  3.916  0.061 
 O1 #13     C6 #6       4.299   -0.048    0.018   -0.066    6.528  3.916  0.061 
 O1 #13     C7 #7       3.364    0.066    0.394   -0.327    8.316  3.916  0.061 
 O1 #13     C8 #8       3.412    0.035    0.333   -0.298    5.904  3.916  0.061 
 O1 #13     C9 #9       3.597   -0.062    0.112   -0.174   -5.605  3.747  0.067 
 O1 #13     C10 #10     3.038    0.310    0.829   -0.519    0.000  3.747  0.067 
 N1 #14     C1 #1       4.064   -0.066    0.043   -0.109    0.000  3.914  0.070 
 N1 #14     C2 #2       4.266   -0.057    0.023   -0.079   -3.058  3.914  0.070 
 N1 #14     C3 #3       3.708   -0.035    0.208   -0.243    3.512  4.055  0.068 
 N1 #14     C4 #4       4.052   -0.068    0.068   -0.136    4.468  4.055  0.068 
 N1 #14     C5 #5       4.095   -0.067    0.060   -0.127    4.422  4.055  0.068 
 N1 #14     C6 #6       3.853   -0.060    0.130   -0.190    4.697  4.055  0.068 
 N1 #14     C7 #7       3.545    0.032    0.358   -0.326    5.099  4.055  0.068 
 N1 #14     C8 #8       3.451    0.102    0.490   -0.388    3.770  4.055  0.068 
 N1 #14     C9 #9       4.021   -0.068    0.049   -0.117   -3.242  3.914  0.070 
 N1 #14     C10 #10     3.701   -0.060    0.142   -0.201    0.000  3.914  0.070 
 N2 #15     C1 #1       3.704   -0.064    0.119   -0.183    0.000  3.867  0.069 
 N2 #15     C2 #2       4.018   -0.066    0.042   -0.108   -4.513  3.867  0.069 
 N2 #15     C3 #3       3.435    0.084    0.450   -0.366    5.269  4.015  0.066 
 N2 #15     C4 #4       3.515    0.028    0.343   -0.315    7.153  4.015  0.066 
 N2 #15     C5 #5       3.810   -0.058    0.129   -0.187    6.606  4.015  0.066 
 N2 #15     C6 #6       4.054   -0.066    0.059   -0.125    6.215  4.015  0.066 
 N2 #15     C7 #7       4.029   -0.066    0.064   -0.130    6.253  4.015  0.066 
 N2 #15     C8 #8       3.703   -0.042    0.183   -0.225    4.893  4.015  0.066 
 N2 #15     C9 #9       4.290   -0.052    0.018   -0.070   -4.231  3.867  0.069 
 N2 #15     C10 #10     4.125   -0.061    0.030   -0.091    0.000  3.867  0.069 
 N2 #15     C11 #11     2.894    1.111    2.016   -0.905   -2.642  3.867  0.069 
 N2 #15     O1 #13      3.542   -0.069    0.107   -0.176   20.236  3.655  0.072 
 C13 #16    C2 #2       3.224    0.295    0.812   -0.517    4.429  3.961  0.068 
 C13 #16    C3 #3       3.046    1.160    2.069   -0.909   -6.244  4.095  0.067 
 C13 #16    C4 #4       3.358    0.251    0.737   -0.486   -7.878  4.095  0.067 
 C13 #16    C5 #5       4.105   -0.067    0.065   -0.132   -6.462  4.095  0.067 
 C13 #16    C6 #6       4.539   -0.051    0.018   -0.068   -5.851  4.095  0.067 
 C13 #16    C7 #7       4.341   -0.060    0.031   -0.091   -6.114  4.095  0.067 
 C13 #16    C8 #8       3.603    0.018    0.327   -0.308   -5.292  4.095  0.067 
 C13 #16    C9 #9       3.831   -0.065    0.103   -0.169    4.981  3.961  0.068 
 C13 #16    C10 #10     3.608   -0.031    0.218   -0.249    0.000  3.961  0.068 
 C13 #16    C12 #12     2.806    2.237    3.540   -1.303   26.740  3.984  0.068 
 C13 #16    O1 #13      4.028   -0.058    0.028   -0.086  -25.018  3.776  0.066 
 C14 #17    C3 #3       3.087    0.908    1.712   -0.804   -0.523  4.075  0.067 
 C14 #17    C4 #4       3.930   -0.063    0.105   -0.168   -0.763  4.075  0.067 
 C14 #17    C7 #7       4.427   -0.055    0.023   -0.077   -0.679  4.075  0.067 
 C14 #17    C8 #8       3.401    0.169    0.600   -0.431   -0.634  4.075  0.067 
 C14 #17    C9 #9       3.032    0.737    1.476   -0.739    0.532  3.938  0.068 
 C14 #17    O1 #13      3.718   -0.067    0.074   -0.140   -2.298  3.747  0.067 
 C14 #17    N1 #14      2.817    1.812    2.984   -1.172   -1.950  3.914  0.070 
 C15 #18    C3 #3       3.643   -0.008    0.269   -0.276    0.000  4.075  0.067 
 C15 #18    C8 #8       3.642   -0.007    0.269   -0.277    0.000  4.075  0.067 
 C15 #18    C12 #12     3.777   -0.061    0.124   -0.185    0.000  3.961  0.068 
 C15 #18    C13 #16     3.776   -0.061    0.124   -0.185    0.000  3.961  0.068 
 O2 #19     C1 #1       2.981    0.491    1.115   -0.624    0.000  3.771  0.068 
 O2 #19     C2 #2       3.628   -0.064    0.111   -0.175   -4.193  3.771  0.068 
 O2 #19     C3 #3       3.523   -0.009    0.249   -0.258    4.316  3.936  0.063 
 O2 #19     C4 #4       3.536   -0.014    0.238   -0.252    5.972  3.936  0.063 
 O2 #19     C5 #5       4.483   -0.042    0.011   -0.053    4.725  3.936  0.063 
 O2 #19     C8 #8       4.455   -0.043    0.012   -0.056    3.423  3.936  0.063 
 O2 #19     C11 #11     3.725   -0.068    0.079   -0.147   -1.730  3.771  0.068 
 O2 #19     C12 #12     4.161   -0.053    0.021   -0.074  -19.296  3.799  0.067 
 O2 #19     N1 #14      3.558   -0.063    0.135   -0.198   10.924  3.742  0.071 
 C16 #20    C1 #1       4.359   -0.052    0.018   -0.070    0.000  3.938  0.068 
 C16 #20    C3 #3       4.296   -0.060    0.034   -0.094   -2.311  4.075  0.067 
 C16 #20    C4 #4       3.843   -0.056    0.139   -0.195   -3.582  4.075  0.067 
 C16 #20    C5 #5       4.524   -0.050    0.017   -0.067   -3.049  4.075  0.067 
 C16 #20    N1 #14      4.066   -0.066    0.043   -0.109   -8.313  3.914  0.070 
 C16 #20    N2 #15      2.703    2.491    3.891   -1.400  -12.970  3.867  0.069 
 C16 #20    C14 #17     3.691   -0.054    0.153   -0.207    1.137  3.938  0.068 
 C17 #21    C4 #4       4.623   -0.045    0.013   -0.058    0.000  4.075  0.067 
 C17 #21    N2 #15      4.194   -0.057    0.024   -0.081    0.000  3.867  0.069 
 C17 #21    C13 #16     3.653   -0.043    0.187   -0.230    0.000  3.961  0.068 
 H1 #22     C3 #3       3.322    0.010    0.127   -0.116    0.000  3.793  0.025 
 H1 #22     C9 #9       3.402   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H1 #22     C10 #10     3.280   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H1 #22     C11 #11     3.381   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H1 #22     C13 #16     3.042    0.065    0.239   -0.174    0.000  3.633  0.027 
 H1 #22     O2 #19      2.919    0.012    0.177   -0.165    0.000  3.325  0.035 
 H2 #23     C4 #4       3.223    0.039    0.181   -0.142    0.000  3.793  0.025 
 H2 #23     C8 #8       2.868    0.343    0.643   -0.300    0.000  3.793  0.025 
 H2 #23     C10 #10     3.210   -0.002    0.117   -0.118    0.000  3.599  0.028 
 H2 #23     C14 #17     3.552   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H2 #23     C15 #18     2.810    0.248    0.527   -0.279    0.000  3.599  0.028 
 H2 #23     H1 #22      2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H3 #24     C2 #2       3.154    0.011    0.143   -0.133    1.259  3.599  0.028 
 H3 #24     C6 #6       3.427   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H3 #24     C7 #7       3.919   -0.024    0.016   -0.040   -1.882  3.793  0.025 
 H3 #24     C8 #8       3.392   -0.003    0.099   -0.102   -1.172  3.793  0.025 
 H3 #24     C13 #16     3.563   -0.027    0.035   -0.062    7.431  3.633  0.027 
 H3 #24     O2 #19      3.314   -0.035    0.037   -0.072   -6.366  3.325  0.035 
 H3 #24     C16 #20     3.435   -0.025    0.051   -0.076    4.002  3.599  0.028 
 H3 #24     C17 #21     3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H4 #25     C3 #3       3.358    0.003    0.111   -0.109   -1.184  3.793  0.025 
 H4 #25     C7 #7       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H4 #25     C8 #8       3.833   -0.024    0.021   -0.046   -1.385  3.793  0.025 
 H4 #25     H3 #24      2.500    0.044    0.176   -0.132    2.197  2.970  0.022 
 H5 #26     C3 #3       3.834   -0.024    0.021   -0.046   -1.385  3.793  0.025 
 H5 #26     C4 #4       3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H5 #26     C8 #8       3.358    0.003    0.111   -0.109   -1.184  3.793  0.025 
 H5 #26     H4 #25      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H6 #27     C3 #3       3.393   -0.003    0.098   -0.102   -1.172  3.793  0.025 
 H6 #27     C4 #4       3.920   -0.024    0.016   -0.040   -1.882  3.793  0.025 
 H6 #27     C5 #5       3.428   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H6 #27     C9 #9       3.153    0.011    0.144   -0.133    1.260  3.599  0.028 
 H6 #27     C12 #12     3.454   -0.024    0.052   -0.076    8.090  3.633  0.027 
 H6 #27     O1 #13      3.123   -0.032    0.067   -0.100   -8.948  3.280  0.036 
 H6 #27     H5 #26      2.501    0.044    0.176   -0.132    2.197  2.970  0.022 
 H7 #28     C1 #1       3.214   -0.003    0.115   -0.117    0.000  3.599  0.028 
 H7 #28     C3 #3       2.865    0.348    0.650   -0.302    0.000  3.793  0.025 
 H7 #28     C7 #7       3.227    0.037    0.178   -0.141    0.000  3.793  0.025 
 H7 #28     C11 #11     3.547   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H7 #28     C15 #18     2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 H7 #28     H2 #23      2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H8 #29     C1 #1       3.281   -0.013    0.089   -0.103    0.000  3.599  0.028 
 H8 #29     C2 #2       3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H8 #29     C8 #8       3.332    0.008    0.122   -0.114    0.000  3.793  0.025 
 H8 #29     C12 #12     3.004    0.087    0.275   -0.189    0.000  3.633  0.027 
 H8 #29     O1 #13      3.029   -0.023    0.098   -0.121    0.000  3.280  0.036 
 H8 #29     C14 #17     3.379   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H8 #29     H7 #28      2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H9 #30     C1 #1       3.090    0.031    0.183   -0.152    0.000  3.599  0.028 
 H9 #30     C9 #9       3.520   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H9 #30     O1 #13      2.711    0.115    0.365   -0.250    0.000  3.280  0.036 
 H9 #30     N1 #14      3.018    0.051    0.226   -0.175    0.000  3.563  0.030 
 H9 #30     N2 #15      3.539   -0.031    0.026   -0.057    0.000  3.489  0.031 
 H9 #30     C13 #16     3.202    0.006    0.131   -0.125    0.000  3.633  0.027 
 H9 #30     C15 #18     2.699    0.437    0.799   -0.362    0.000  3.599  0.028 
 H9 #30     H8 #29      2.445    0.075    0.228   -0.153    0.000  2.970  0.022 
 H10 #31    C7 #7       3.643   -0.027    0.013   -0.040   -4.990  3.403  0.031 
 H10 #31    C11 #11     3.360   -0.032    0.024   -0.056    1.648  3.276  0.033 
 H10 #31    O1 #13      2.460   -0.019    0.017   -0.036  -20.926  2.443  0.019 
 H10 #31    C13 #16     3.167   -0.031    0.055   -0.085   15.439  3.299  0.033 
 H11 #32    C2 #2       3.521   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H11 #32    C10 #10     3.082    0.034    0.188   -0.154    0.000  3.599  0.028 
 H11 #32    C12 #12     3.257   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H11 #32    N1 #14      3.456   -0.029    0.044   -0.073    0.000  3.563  0.030 
 H11 #32    N2 #15      3.066    0.010    0.154   -0.145    0.000  3.489  0.031 
 H11 #32    C15 #18     2.687    0.464    0.836   -0.372    0.000  3.599  0.028 
 H11 #32    O2 #19      2.613    0.281    0.618   -0.337    0.000  3.325  0.035 
 H11 #32    H1 #22      2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H11 #32    H9 #30      2.186    0.426    0.739   -0.313    0.000  2.970  0.022 
 H12 #33    C2 #2       2.573    0.785    1.276   -0.491    0.000  3.599  0.028 
 H12 #33    C3 #3       4.000   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H12 #33    C8 #8       4.003   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H12 #33    C9 #9       2.578    0.767    1.252   -0.485    0.000  3.599  0.028 
 H12 #33    C11 #11     3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H12 #33    C14 #17     3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H12 #33    H1 #22      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H12 #33    H2 #23      2.599    0.009    0.112   -0.103    0.000  2.970  0.022 
 H12 #33    H7 #28      2.613    0.006    0.105   -0.099    0.000  2.970  0.022 
 H12 #33    H8 #29      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H13 #34    C2 #2       3.373   -0.022    0.063   -0.086    0.000  3.599  0.028 
 H13 #34    C9 #9       3.376   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H13 #34    C11 #11     2.611    0.661    1.108   -0.447    0.000  3.599  0.028 
 H13 #34    C14 #17     2.606    0.677    1.130   -0.453    0.000  3.599  0.028 
 H13 #34    H1 #22      2.641    0.000    0.093   -0.093    0.000  2.970  0.022 
 H13 #34    H8 #29      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H13 #34    H9 #30      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H13 #34    H11 #32     2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H14 #35    N2 #15      2.718    0.284    0.599   -0.315    0.000  3.489  0.031 
 H14 #35    C13 #16     2.689    0.507    0.891   -0.385    0.000  3.633  0.027 
 H15 #36    C3 #3       3.899   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H15 #36    C4 #4       3.167    0.062    0.221   -0.159    0.000  3.793  0.025 
 H15 #36    C5 #5       3.629   -0.023    0.043   -0.066    0.000  3.793  0.025 
 H15 #36    N2 #15      2.634    0.446    0.831   -0.385    0.000  3.489  0.031 
 H15 #36    C13 #16     2.644    0.625    1.054   -0.429    0.000  3.633  0.027 
 H15 #36    H3 #24      2.798   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H16 #37    O2 #19      3.350   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H16 #37    H14 #35     2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H16 #37    H15 #36     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H17 #38    O2 #19      2.640    0.238    0.553   -0.315    0.000  3.325  0.035 
 H17 #38    H14 #35     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H17 #38    H15 #36     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H18 #39    C13 #16     3.913   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H18 #39    O2 #19      2.643    0.233    0.546   -0.313    0.000  3.325  0.035 
 H18 #39    H14 #35     3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H18 #39    H15 #36     2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KINWIN
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    O1 #2         7    O2 #3         6    C2 #4         1
 N1 #5        34    C3 #6         1    C4 #7         1    F1 #8        11
 C5 #9        41    O3 #10       32    O4 #11       32    H1 #12       24
 H2 #13        5    H3 #14       36    H4 #15       36    H5 #16       36
 H6 #17        5    H7 #18        5    H8 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       COO    O1 #2       O=CO   O2 #3       OC=O   C2 #4       CR  
 N1 #5       NR+    C3 #6       CR     C4 #7       CR     F1 #8       F   
 C5 #9       CO2M   O3 #10      O2CM   O4 #11      O2CM   H1 #12      HOCO
 H2 #13      HC     H3 #14      HNR+   H4 #15      HNR+   H5 #16      HNR+
 H6 #17      HC     H7 #18      HC     H8 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.659    O1 #2     -0.570    O2 #3     -0.650    C2 #4      0.564
 N1 #5     -0.853    C3 #6      0.000    C4 #7      0.234    F1 #8     -0.340
 C5 #9      0.906    O3 #10    -0.900    O4 #11    -0.900    H1 #12     0.500
 H2 #13     0.000    H3 #14     0.450    H4 #15     0.450    H5 #16     0.450
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C2 #4      0.000
 N1 #5      1.000    C3 #6      0.000    C4 #7      0.000    F1 #8      0.000
 C5 #9      0.000    O3 #10    -0.500    O4 #11    -0.500    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -50.54032
 
 Bond Stretching          1.69908
 Angle Bending            4.94647
 Out-of-Plane Bending     1.72511
 Stretch-Bend             0.67159
 Bond Torsion
     Rotatable Bonds      3.19390
     Ring Bonds           0.00000
     Total Torsion        3.19390
 Nonbonded
     vdW Repulsion       41.47855
     vdW Attraction     -20.06905
     Net vdW             21.40951
 Electrostatic          -84.18598
 
     RMS gradient =  2.59E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #2          3    7     0      1.224    1.222    0.002     0.003    12.950
 C1 #1      O2 #3          3    6     0      1.343    1.355   -0.012     0.060     5.801
 C1 #1      C2 #4          3    1     0      1.531    1.492    0.039     0.416     4.190
 O2 #3      H1 #12         6   24     0      0.982    0.981    0.001     0.001     7.403
 C2 #4      N1 #5          1   34     0      1.499    1.480    0.019     0.099     3.844
 C2 #4      C3 #6          1    1     0      1.538    1.508    0.030     0.258     4.258
 C2 #4      H2 #13         1    5     0      1.095    1.093    0.002     0.002     4.766
 N1 #5      H3 #14        34   36     0      1.025    1.028   -0.003     0.005     6.163
 N1 #5      H4 #15        34   36     0      1.022    1.028   -0.006     0.019     6.163
 N1 #5      H5 #16        34   36     0      1.059    1.028    0.031     0.398     6.163
 C3 #6      C4 #7          1    1     0      1.527    1.508    0.019     0.103     4.258
 C3 #6      H6 #17         1    5     0      1.098    1.093    0.005     0.007     4.766
 C3 #6      H7 #18         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #7      F1 #8          1   11     0      1.366    1.360    0.006     0.016     6.011
 C4 #7      C5 #9          1   41     0      1.534    1.510    0.024     0.157     3.830
 C4 #7      H8 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      O3 #10        41   32     0      1.275    1.261    0.014     0.136     9.756
 C5 #9      O4 #11        41   32     0      1.257    1.261   -0.004     0.014     9.756

      TOTAL BOND STRAIN ENERGY =     1.6991


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      O2     7    3    6    0     120.964    124.425     -3.461      0.311      1.155
 O1   C1 #1      C2     7    3    1    0     124.241    124.410     -0.169      0.001      0.938
 O2   C1 #1      C2     6    3    1    0     114.741    109.716      5.025      0.557      1.043
 C1   O2 #3      H1     3    6   24    0     106.233    111.948     -5.715      0.434      0.583
 C1   C2 #4      N1     3    1   34    0     108.868    107.871      0.997      0.025      1.141
 C1   C2 #4      C3     3    1    1    0     111.184    107.517      3.667      0.223      0.777
 C1   C2 #4      H2     3    1    5    0     107.164    108.385     -1.221      0.021      0.650
 N1   C2 #4      C3    34    1    1    0     111.414    106.493      4.921      0.604      1.179
 N1   C2 #4      H2    34    1    5    0     105.766    106.224     -0.458      0.004      0.872
 C3   C2 #4      H2     1    1    5    0     112.190    110.549      1.641      0.037      0.636
 C2   N1 #5      H3     1   34   36    0     113.590    111.206      2.384      0.071      0.576
 C2   N1 #5      H4     1   34   36    0     113.654    111.206      2.448      0.074      0.576
 C2   N1 #5      H5     1   34   36    0     108.661    111.206     -2.545      0.083      0.576
 H3   N1 #5      H4    36   34   36    0     109.471    107.787      1.684      0.035      0.578
 H3   N1 #5      H5    36   34   36    0     103.427    107.787     -4.360      0.248      0.578
 H4   N1 #5      H5    36   34   36    0     107.352    107.787     -0.435      0.002      0.578
 C2   C3 #6      C4     1    1    1    0     113.752    109.608      4.144      0.311      0.851
 C2   C3 #6      H6     1    1    5    0     110.269    110.549     -0.280      0.001      0.636
 C2   C3 #6      H7     1    1    5    0     108.669    110.549     -1.880      0.050      0.636
 C4   C3 #6      H6     1    1    5    0     110.796    110.549      0.247      0.001      0.636
 C4   C3 #6      H7     1    1    5    0     106.806    110.549     -3.743      0.200      0.636
 H6   C3 #6      H7     5    1    5    0     106.186    108.836     -2.650      0.081      0.516
 C3   C4 #7      F1     1    1   11    0     107.825    108.313     -0.488      0.006      1.225
 C3   C4 #7      C5     1    1   41    0     107.393     98.422      8.971      0.546      0.330
 C3   C4 #7      H8     1    1    5    0     111.840    110.549      1.291      0.023      0.636
 F1   C4 #7      C5    11    1   41    0     110.157    105.053      5.104      0.717      1.301
 F1   C4 #7      H8    11    1    5    0     108.439    107.897      0.542      0.006      0.875
 C5   C4 #7      H8    41    1    5    0     111.135    108.904      2.231      0.056      0.525
 C4   C5 #9      O3     1   41   32    0     114.775    114.689      0.086      0.000      1.209
 C4   C5 #9      O4     1   41   32    0     115.819    114.689      1.130      0.034      1.209
 O3   C5 #9      O4    32   41   32    0     127.962    130.600     -2.638      0.183      1.181

     TOTAL ANGLE STRAIN ENERGY =     4.9465


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      O2     7    3    6    0     120.964     -3.461      0.002     -0.009      0.578
 O2   C1 #1      O1     6    3    7    0     120.964     -3.461     -0.012      0.051      0.494
 O1   C1 #1      C2     7    3    1    0     124.241     -0.169      0.002     -0.001      0.856
 C2   C1 #1      O1     1    3    7    0     124.241     -0.169      0.039     -0.003      0.154
 O2   C1 #1      C2     6    3    1    0     114.741      5.025     -0.012     -0.110      0.732
 C2   C1 #1      O2     1    3    6    0     114.741      5.025      0.039      0.165      0.338
 C1   O2 #3      H1     3    6   24    0     106.233     -5.715     -0.012      0.037      0.215
 H1   O2 #3      C1    24    6    3    0     106.233     -5.715      0.001     -0.001      0.064
 C1   C2 #4      N1     3    1   34    0     108.868      0.997      0.039      0.029      0.300
 N1   C2 #4      C1    34    1    3    0     108.868      0.997      0.019      0.015      0.300
 C1   C2 #4      C3     3    1    1    0     111.184      3.667      0.039      0.033      0.092
 C3   C2 #4      C1     1    1    3    0     111.184      3.667      0.030      0.058      0.211
 C1   C2 #4      H2     3    1    5    0     107.164     -1.221      0.039     -0.019      0.157
 H2   C2 #4      C1     5    1    3    0     107.164     -1.221      0.002     -0.001      0.115
 N1   C2 #4      C3    34    1    1    0     111.414      4.921      0.019      0.104      0.436
 C3   C2 #4      N1     1    1   34    0     111.414      4.921      0.030      0.087      0.236
 N1   C2 #4      H2    34    1    5    0     105.766     -0.458      0.019     -0.008      0.342
 H2   C2 #4      N1     5    1   34    0     105.766     -0.458      0.002      0.000     -0.003
 C3   C2 #4      H2     1    1    5    0     112.190      1.641      0.030      0.028      0.227
 H2   C2 #4      C3     5    1    1    0     112.190      1.641      0.002      0.001      0.070
 C2   N1 #5      H3     1   34   36    0     113.590      2.384      0.019      0.019      0.160
 H3   N1 #5      C2    36   34    1    0     113.590      2.384     -0.003      0.000     -0.009
 C2   N1 #5      H4     1   34   36    0     113.654      2.448      0.019      0.019      0.160
 H4   N1 #5      C2    36   34    1    0     113.654      2.448     -0.006      0.000     -0.009
 C2   N1 #5      H5     1   34   36    0     108.661     -2.545      0.019     -0.020      0.160
 H5   N1 #5      C2    36   34    1    0     108.661     -2.545      0.031      0.002     -0.009
 H3   N1 #5      H4    36   34   36    0     109.471      1.684     -0.003     -0.001      0.087
 H4   N1 #5      H3    36   34   36    0     109.471      1.684     -0.006     -0.002      0.087
 H3   N1 #5      H5    36   34   36    0     103.427     -4.360     -0.003      0.003      0.087
 H5   N1 #5      H3    36   34   36    0     103.427     -4.360      0.031     -0.029      0.087
 H4   N1 #5      H5    36   34   36    0     107.352     -0.435     -0.006      0.001      0.087
 H5   N1 #5      H4    36   34   36    0     107.352     -0.435      0.031     -0.003      0.087
 C2   C3 #6      C4     1    1    1    0     113.752      4.144      0.030      0.064      0.206
 C4   C3 #6      C2     1    1    1    0     113.752      4.144      0.019      0.040      0.206
 C2   C3 #6      H6     1    1    5    0     110.269     -0.280      0.030     -0.005      0.227
 H6   C3 #6      C2     5    1    1    0     110.269     -0.280      0.005      0.000      0.070
 C2   C3 #6      H7     1    1    5    0     108.669     -1.880      0.030     -0.032      0.227
 H7   C3 #6      C2     5    1    1    0     108.669     -1.880      0.004     -0.001      0.070
 C4   C3 #6      H6     1    1    5    0     110.796      0.247      0.019      0.003      0.227
 H6   C3 #6      C4     5    1    1    0     110.796      0.247      0.005      0.000      0.070
 C4   C3 #6      H7     1    1    5    0     106.806     -3.743      0.019     -0.040      0.227
 H7   C3 #6      C4     5    1    1    0     106.806     -3.743      0.004     -0.003      0.070
 H6   C3 #6      H7     5    1    5    0     106.186     -2.650      0.005     -0.004      0.115
 H7   C3 #6      H6     5    1    5    0     106.186     -2.650      0.004     -0.003      0.115
 C3   C4 #7      F1     1    1   11    0     107.825     -0.488      0.019     -0.005      0.209
 F1   C4 #7      C3    11    1    1    0     107.825     -0.488      0.006     -0.005      0.633
 C3   C4 #7      C5     1    1   41    0     107.393      8.971      0.019      0.051      0.122
 C5   C4 #7      C3    41    1    1    0     107.393      8.971      0.024      0.028      0.051
 C3   C4 #7      H8     1    1    5    0     111.840      1.291      0.019      0.014      0.227
 H8   C4 #7      C3     5    1    1    0     111.840      1.291      0.001      0.000      0.070
 F1   C4 #7      C5    11    1   41    0     110.157      5.104      0.006      0.023      0.300
 C5   C4 #7      F1    41    1   11    0     110.157      5.104      0.024      0.094      0.300
 F1   C4 #7      H8    11    1    5    0     108.439      0.542      0.006      0.004      0.452
 H8   C4 #7      F1     5    1   11    0     108.439      0.542      0.001      0.000      0.003
 C5   C4 #7      H8    41    1    5    0     111.135      2.231      0.024      0.016      0.118
 H8   C4 #7      C5     5    1   41    0     111.135      2.231      0.001      0.001      0.093
 C4   C5 #9      O3     1   41   32    0     114.775      0.086      0.024      0.003      0.503
 O3   C5 #9      C4    32   41    1    0     114.775      0.086      0.014      0.003      0.943
 C4   C5 #9      O4     1   41   32    0     115.819      1.130      0.024      0.035      0.503
 O4   C5 #9      C4    32   41    1    0     115.819      1.130     -0.004     -0.012      0.943
 O3   C5 #9      O4    32   41   32    0     127.962     -2.638      0.014     -0.061      0.652
 O4   C5 #9      O3    32   41   32    0     127.962     -2.638     -0.004      0.019      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6716


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #4          7  3  6  1         2.327       0.017      0.141
 O1   C1   C2   O2 #3          7  3  1  6        -2.414       0.018      0.141
 O2   C1   C2   O1 #2          6  3  1  7         2.197       0.015      0.141
 C4   C5   O3   O4 #11         1 41 32 32        11.322       0.500      0.178
 C4   C5   O4   O3 #10         1 41 32 32       -11.421       0.509      0.178
 O3   C5   O4   C4 #7         32 41 32  1        13.067       0.666      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.7251


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #4      N1 #5      H3        3   1  34  36     0     -78.068     0.052   0.000   0.000   0.250
 C1   C2 #4      N1 #5      H4        3   1  34  36     0      47.972     0.024   0.000   0.000   0.250
 C1   C2 #4      N1 #5      H5        3   1  34  36     0     167.417     0.026   0.000   0.000   0.250
 C1   C2 #4      C3 #6      C4        3   1   1   1     0    -166.410     0.010   0.066  -0.156   0.143
 C1   C2 #4      C3 #6      H6        3   1   1   5     0      68.419    -0.125  -0.256   0.058   0.000
 C1   C2 #4      C3 #6      H7        3   1   1   5     0     -47.585    -0.183  -0.256   0.058   0.000
 O1   C1 #1      O2 #3      H1        7   3   6  24     0       1.073     1.606   1.662   6.152  -0.058
 O1   C1 #1      C2 #4      N1        7   3   1  34     0      -2.562     0.399   0.000   0.400   0.400
 O1   C1 #1      C2 #4      C3        7   3   1   1     0    -125.671     0.582   0.825   0.139   0.325
 O1   C1 #1      C2 #4      H2        7   3   1   5     0     111.397    -0.718   0.659  -1.407   0.308
 O2   C1 #1      C2 #4      N1        6   3   1  34     0    -179.904     0.000   0.000   0.400   0.300
 O2   C1 #1      C2 #4      C3        6   3   1   1     0      56.987    -0.323  -0.117  -0.333   0.202
 O2   C1 #1      C2 #4      H2        6   3   1   5     0     -65.944    -0.512   0.000  -0.624   0.330
 C2   C1 #1      O2 #3      H1        1   3   6  24     0     178.511     0.002  -1.166   5.078  -0.545
 C2   C3 #6      C4 #7      F1        1   1   1  11     0      50.212     0.949   0.593   0.662   1.120
 C2   C3 #6      C4 #7      C5        1   1   1  41     0     -68.477     0.015   0.000   0.000   0.300
 C2   C3 #6      C4 #7      H8        1   1   1   5     0     169.342     0.004   0.639  -0.630   0.264
 N1   C2 #4      C3 #6      C4       34   1   1   1     0      71.954     0.129  -0.647   0.550   0.590
 N1   C2 #4      C3 #6      H6       34   1   1   5     0     -53.218     0.222   0.692  -0.530   0.278
 N1   C2 #4      C3 #6      H7       34   1   1   5     0    -169.222     0.009   0.692  -0.530   0.278
 C3   C2 #4      N1 #5      H3        1   1  34  36     0      44.904     0.028   0.000   0.000   0.187
 C3   C2 #4      N1 #5      H4        1   1  34  36     0     170.944     0.010   0.000   0.000   0.187
 C3   C2 #4      N1 #5      H5        1   1  34  36     0     -69.611     0.012   0.000   0.000   0.187
 C3   C4 #7      C5 #9      O3        1   1  41  32     0      77.897     1.207   0.000   1.263   0.000
 C3   C4 #7      C5 #9      O4        1   1  41  32     0     -89.506     1.263   0.000   1.263   0.000
 C4   C3 #6      C2 #4      H2        1   1   1   5     0     -46.417     0.241   0.639  -0.630   0.264
 F1   C4 #7      C3 #6      H6       11   1   1   5     0     175.101     0.009   0.000   0.516   0.291
 F1   C4 #7      C3 #6      H7       11   1   1   5     0     -69.672     0.472   0.000   0.516   0.291
 F1   C4 #7      C5 #9      O3       11   1  41  32     0     -39.278     0.240   0.000   0.600   0.000
 F1   C4 #7      C5 #9      O4       11   1  41  32     0     153.319     0.121   0.000   0.600   0.000
 C5   C4 #7      C3 #6      H6       41   1   1   5     0      56.413    -0.001   0.000   0.000  -0.141
 C5   C4 #7      C3 #6      H7       41   1   1   5     0     171.639    -0.007   0.000   0.000  -0.141
 O3   C5 #9      C4 #7      H8       32  41   1   5     0    -159.485    -0.028   0.000   0.000  -0.106
 O4   C5 #9      C4 #7      H8       32  41   1   5     0      33.112    -0.044   0.000   0.000  -0.106
 H2   C2 #4      N1 #5      H3        5   1  34  36     0     167.063     0.029   0.000   0.000   0.259
 H2   C2 #4      N1 #5      H4        5   1  34  36     0     -66.897     0.008   0.000   0.000   0.259
 H2   C2 #4      N1 #5      H5        5   1  34  36     0      52.548     0.010   0.000   0.000   0.259
 H2   C2 #4      C3 #6      H6        5   1   1   5     0    -171.588    -0.013   0.284  -1.386   0.314
 H2   C2 #4      C3 #6      H7        5   1   1   5     0      72.407    -1.042   0.284  -1.386   0.314
 H6   C3 #6      C4 #7      H8        5   1   1   5     0     -65.768    -0.945   0.284  -1.386   0.314
 H7   C3 #6      C4 #7      H8        5   1   1   5     0      49.458    -0.543   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.1939


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -59.583    21.410    41.479   -20.069   -84.186     3.194

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      O1 #2       2.735    1.388    2.406   -1.018   43.480  3.717  0.070 
 N1 #5      O2 #3       3.689   -0.071    0.085   -0.156   36.935  3.742  0.071 
 C3 #6      O1 #2       3.532   -0.055    0.140   -0.196    0.000  3.747  0.067 
 C3 #6      O2 #3       2.941    0.607    1.287   -0.680    0.000  3.771  0.068 
 C4 #7      C1 #1       3.897   -0.067    0.083   -0.151    9.730  3.961  0.068 
 C4 #7      O2 #3       4.281   -0.046    0.013   -0.059  -11.663  3.771  0.068 
 C4 #7      N1 #5       3.160    0.354    0.915   -0.561  -15.488  3.914  0.070 
 F1 #8      C2 #4       2.812    0.461    0.978   -0.517  -16.690  3.604  0.052 
 F1 #8      N1 #5       3.561   -0.055    0.057   -0.112   26.668  3.568  0.055 
 C5 #9      C1 #1       4.510   -0.047    0.013   -0.060   43.482  3.984  0.068 
 C5 #9      C2 #4       3.066    0.682    1.396   -0.714   40.847  3.961  0.068 
 C5 #9      N1 #5       2.880    1.495    2.551   -1.056  -87.599  3.938  0.070 
 O3 #10     C2 #4       2.965    0.604    1.289   -0.685  -55.916  3.795  0.069 
 O3 #10     N1 #5       2.379    6.908    9.675   -2.767  104.936  3.767  0.072 
 O3 #10     C3 #6       3.022    0.444    1.049   -0.605    0.000  3.795  0.069 
 O3 #10     F1 #8       2.671    0.466    1.065   -0.599   28.006  3.374  0.066 
 O4 #11     C2 #4       3.967   -0.064    0.039   -0.103  -41.960  3.795  0.069 
 O4 #11     N1 #5       3.653   -0.070    0.107   -0.176   68.853  3.767  0.072 
 O4 #11     C3 #6       3.133    0.225    0.705   -0.480    0.000  3.795  0.069 
 O4 #11     F1 #8       3.469   -0.064    0.046   -0.110   21.660  3.374  0.066 
 H1 #12     O1 #2       2.250   -0.012    0.053   -0.065  -30.862  2.443  0.019 
 H1 #12     C2 #4       3.247   -0.033    0.037   -0.070   21.301  3.276  0.033 
 H2 #13     O1 #2       3.059   -0.027    0.087   -0.114    0.000  3.280  0.036 
 H2 #13     O2 #3       2.716    0.142    0.405   -0.262    0.000  3.325  0.035 
 H2 #13     C4 #7       2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H2 #13     F1 #8       2.443    0.152    0.443   -0.291    0.000  2.981  0.040 
 H2 #13     C5 #9       3.359   -0.018    0.074   -0.092    0.000  3.633  0.027 
 H2 #13     O3 #10      3.042   -0.011    0.123   -0.134    0.000  3.368  0.034 
 H3 #14     C1 #1       2.863    0.023    0.188   -0.165   25.352  3.299  0.033 
 H3 #14     C3 #6       2.671    0.139    0.388   -0.249    0.000  3.276  0.033 
 H3 #14     C4 #7       3.386   -0.032    0.022   -0.053   10.178  3.276  0.033 
 H3 #14     C5 #9       2.905    0.008    0.158   -0.150   45.819  3.299  0.033 
 H4 #15     C1 #1       2.634    0.201    0.483   -0.282   27.516  3.299  0.033 
 H4 #15     O1 #2       2.540   -0.018    0.011   -0.029  -32.881  2.443  0.019 
 H4 #15     C3 #6       3.417   -0.031    0.019   -0.050    0.000  3.276  0.033 
 H4 #15     H2 #13      2.466    0.004    0.098   -0.095    0.000  2.792  0.021 
 H5 #16     C1 #1       3.374   -0.032    0.025   -0.057   21.570  3.299  0.033 
 H5 #16     C3 #6       2.795    0.046    0.231   -0.186    0.000  3.276  0.033 
 H5 #16     C4 #7       2.893    0.006    0.154   -0.149   11.881  3.276  0.033 
 H5 #16     C5 #9       2.266    1.412    2.151   -0.738   58.448  3.299  0.033 
 H5 #16     O3 #10      1.427    3.998    5.331   -1.334  -91.071  2.494  0.019 
 H5 #16     H2 #13      2.322    0.058    0.198   -0.140    0.000  2.792  0.021 
 H6 #17     C1 #1       2.850    0.225    0.490   -0.265    0.000  3.633  0.027 
 H6 #17     O1 #2       3.591   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H6 #17     O2 #3       3.381   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H6 #17     N1 #5       2.714    0.376    0.722   -0.347    0.000  3.563  0.030 
 H6 #17     F1 #8       3.294   -0.031    0.011   -0.041    0.000  2.981  0.040 
 H6 #17     C5 #9       2.679    0.532    0.926   -0.394    0.000  3.633  0.027 
 H6 #17     O3 #10      3.382   -0.034    0.033   -0.067    0.000  3.368  0.034 
 H6 #17     O4 #11      2.915    0.028    0.204   -0.177    0.000  3.368  0.034 
 H6 #17     H2 #13      3.097   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H6 #17     H3 #14      2.446    0.009    0.109   -0.100    0.000  2.792  0.021 
 H7 #18     C1 #1       2.661    0.578    0.989   -0.412    0.000  3.633  0.027 
 H7 #18     O2 #3       2.528    0.458    0.875   -0.417    0.000  3.325  0.035 
 H7 #18     N1 #5       3.437   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H7 #18     F1 #8       2.639    0.005    0.182   -0.177    0.000  2.981  0.040 
 H7 #18     C5 #9       3.405   -0.022    0.062   -0.084    0.000  3.633  0.027 
 H7 #18     H2 #13      2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H8 #19     C2 #4       3.513   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H8 #19     O3 #10      3.265   -0.033    0.051   -0.084    0.000  3.368  0.034 
 H8 #19     O4 #11      2.553    0.465    0.879   -0.414    0.000  3.368  0.034 
 H8 #19     H6 #17      2.574    0.016    0.126   -0.109    0.000  2.970  0.022 
 H8 #19     H7 #18      2.411    0.098    0.265   -0.167    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIRCAP

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S          11
      PI PAIR ON SP2-N          17
       PI PAIR ON O OR S          12
 SUBRING  1 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3        32    O4 #4        32
 O5 #5        32    O6 #6        32    O7 #7        32    O8 #8        32
 O9 #9         7    O10 #10       6    O11 #11       6    O12 #12       6
 N1 #13       45    N2 #14       45    N3 #15       45    N4 #16       45
 N5 #17        8    C1 #18        1    C2 #19       37    C3 #20       37
 C4 #21       37    C5 #22       37    C6 #23       37    C7 #24       37
 C8 #25        1    C9 #26        1    C10 #27       3    C11 #28       1
 H1 #29        5    H2 #30        5    H3 #31        5    H4 #32        5
 H5 #33        5    H6 #34        5    H7 #35        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2N    O2 #2       O2N    O3 #3       O2N    O4 #4       O2N 
 O5 #5       O2N    O6 #6       O2N    O7 #7       O2N    O8 #8       O2N 
 O9 #9       O=CO   O10 #10     OC=O   O11 #11     OR     O12 #12     OR  
 N1 #13      NO2    N2 #14      NO2    N3 #15      NO2    N4 #16      NO2 
 N5 #17      NR     C1 #18      CR     C2 #19      CB     C3 #20      CB  
 C4 #21      CB     C5 #22      CB     C6 #23      CB     C7 #24      CB  
 C8 #25      CR     C9 #26      CR     C10 #27     COO    C11 #28     CR  
 H1 #29      HC     H2 #30      HC     H3 #31      HC     H4 #32      HC  
 H5 #33      HC     H6 #34      HC     H7 #35      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.520    O2 #2     -0.520    O3 #3     -0.520    O4 #4     -0.520
 O5 #5     -0.520    O6 #6     -0.520    O7 #7     -0.520    O8 #8     -0.520
 O9 #9     -0.570    O10 #10   -0.430    O11 #11   -0.180    O12 #12   -0.180
 N1 #13     0.907    N2 #14     0.907    N3 #15     0.800    N4 #16     0.800
 N5 #17    -0.470    C1 #18     0.894    C2 #19    -0.143    C3 #20     0.133
 C4 #21    -0.150    C5 #22     0.133    C6 #23    -0.150    C7 #24    -0.143
 C8 #25     0.423    C9 #26     0.341    C10 #27    0.659    C11 #28    0.280
 H1 #29     0.150    H2 #30     0.150    H3 #31     0.000    H4 #32     0.000
 H5 #33     0.000    H6 #34     0.000    H7 #35     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    O6 #6      0.000    O7 #7      0.000    O8 #8      0.000
 O9 #9      0.000    O10 #10    0.000    O11 #11    0.000    O12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    N4 #16     0.000
 N5 #17     0.000    C1 #18     0.000    C2 #19     0.000    C3 #20     0.000
 C4 #21     0.000    C5 #22     0.000    C6 #23     0.000    C7 #24     0.000
 C8 #25     0.000    C9 #26     0.000    C10 #27    0.000    C11 #28    0.000
 H1 #29     0.000    H2 #30     0.000    H3 #31     0.000    H4 #32     0.000
 H5 #33     0.000    H6 #34     0.000    H7 #35     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    255.83493
 
 Bond Stretching         11.83027
 Angle Bending           26.38617
 Out-of-Plane Bending     0.21156
 Stretch-Bend             6.11097
 Bond Torsion
     Rotatable Bonds      1.21347
     Ring Bonds          -0.06261
     Total Torsion        1.15086
 Nonbonded
     vdW Repulsion      124.56107
     vdW Attraction     -65.92692
     Net vdW             58.63415
 Electrostatic          151.51095
 
     RMS gradient =  3.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #13        32   45     0      1.237    1.233    0.004     0.010     9.420
 O2 #2      N1 #13        32   45     0      1.239    1.233    0.006     0.022     9.420
 O3 #3      N2 #14        32   45     0      1.236    1.233    0.003     0.004     9.420
 O4 #4      N2 #14        32   45     0      1.235    1.233    0.002     0.002     9.420
 O5 #5      N3 #15        32   45     0      1.241    1.233    0.008     0.040     9.420
 O6 #6      N3 #15        32   45     0      1.248    1.233    0.015     0.154     9.420
 O7 #7      N4 #16        32   45     0      1.247    1.233    0.014     0.128     9.420
 O8 #8      N4 #16        32   45     0      1.240    1.233    0.007     0.037     9.420
 O9 #9      C10 #27        7    3     0      1.222    1.222    0.000     0.000    12.950
 O10 #10    C10 #27        6    3     0      1.364    1.355    0.009     0.036     5.801
 O10 #10    C11 #28        6    1     0      1.431    1.418    0.013     0.064     5.047
 O11 #11    N5 #17         6    8     0      1.475    1.450    0.025     0.220     5.059
 O11 #11    C8 #25         6    1     0      1.434    1.418    0.016     0.089     5.047
 O12 #12    N5 #17         6    8     0      1.483    1.450    0.033     0.362     5.059
 O12 #12    C9 #26         6    1     0      1.432    1.418    0.014     0.071     5.047
 N1 #13     C5 #22        45   37     0      1.470    1.431    0.039     0.476     4.705
 N2 #14     C3 #20        45   37     0      1.475    1.431    0.044     0.603     4.705
 N3 #15     C1 #18        45    1     0      1.534    1.480    0.054     0.735     3.844
 N4 #16     C1 #18        45    1     0      1.528    1.480    0.048     0.575     3.844
 N5 #17     C1 #18         8    1     0      1.525    1.451    0.074     1.749     5.084
 C1 #18     C2 #19         1   37     0      1.563    1.486    0.077     1.818     4.957
 C2 #19     C3 #20        37   37     0      1.423    1.374    0.049     0.891     5.573
 C2 #19     C7 #24        37   37     0      1.441    1.374    0.067     1.562     5.573
 C3 #20     C4 #21        37   37     0      1.411    1.374    0.037     0.515     5.573
 C4 #21     C5 #22        37   37     0      1.398    1.374    0.024     0.222     5.573
 C4 #21     H1 #29        37    5     0      1.092    1.084    0.008     0.021     5.306
 C5 #22     C6 #23        37   37     0      1.398    1.374    0.024     0.219     5.573
 C6 #23     C7 #24        37   37     0      1.404    1.374    0.030     0.348     5.573
 C6 #23     H2 #30        37    5     0      1.091    1.084    0.007     0.018     5.306
 C7 #24     C8 #25        37    1     0      1.533    1.486    0.047     0.714     4.957
 C8 #25     C9 #26         1    1     0      1.512    1.508    0.004     0.004     4.258
 C8 #25     H3 #31         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #26     C10 #27        1    3     0      1.512    1.492    0.020     0.115     4.190
 C9 #26     H4 #32         1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #28    H5 #33         1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #28    H6 #34         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #28    H7 #35         1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =    11.8303


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C10  O10 #10    C11    3    6    1    0     114.059    108.055      6.004      0.699      0.923
 N5   O11 #11    C8     8    6    1    0     102.736    105.422     -2.686      0.262      1.629
 N5   O12 #12    C9     8    6    1    0     105.587    105.422      0.165      0.001      1.629
 O1   N1 #13     O2    32   45   32    0     125.057    128.036     -2.979      0.291      1.467
 O1   N1 #13     C5    32   45   37    0     117.641    117.857     -0.216      0.001      1.298
 O2   N1 #13     C5    32   45   37    0     117.301    117.857     -0.556      0.009      1.298
 O3   N2 #14     O4    32   45   32    0     125.138    128.036     -2.898      0.276      1.467
 O3   N2 #14     C3    32   45   37    0     117.935    117.857      0.078      0.000      1.298
 O4   N2 #14     C3    32   45   37    0     116.925    117.857     -0.932      0.025      1.298
 O5   N3 #15     O6    32   45   32    0     122.877    128.036     -5.159      0.887      1.467
 O5   N3 #15     C1    32   45    1    0     120.414    118.182      2.232      0.135      1.260
 O6   N3 #15     C1    32   45    1    0     116.603    118.182     -1.579      0.070      1.260
 O7   N4 #16     O8    32   45   32    0     122.943    128.036     -5.093      0.864      1.467
 O7   N4 #16     C1    32   45    1    0     116.485    118.182     -1.697      0.080      1.260
 O8   N4 #16     C1    32   45    1    0     120.490    118.182      2.308      0.145      1.260
 O11  N5 #17     O12    6    8    6    0     105.689    107.296     -1.607      0.102      1.776
 O11  N5 #17     C1     6    8    1    0     104.385    102.829      1.556      0.068      1.297
 O12  N5 #17     C1     6    8    1    0     107.066    102.829      4.237      0.495      1.297
 N3   C1 #18     N4    45    1   45    0     111.165    102.088      9.077      2.353      1.391
 N3   C1 #18     N5    45    1    8    0     102.742     96.139      6.603      1.443      1.583
 N3   C1 #18     C2    45    1   37    0     111.926    102.800      9.126      2.152      1.259
 N4   C1 #18     N5    45    1    8    0     103.548     96.139      7.409      1.807      1.583
 N4   C1 #18     C2    45    1   37    0     114.385    102.800     11.585      3.405      1.259
 N5   C1 #18     C2     8    1   37    0     112.167    110.992      1.175      0.033      1.090
 C1   C2 #19     C3     1   37   37    0     126.272    120.419      5.853      0.578      0.803
 C1   C2 #19     C7     1   37   37    0     116.550    120.419     -3.869      0.271      0.803
 C3   C2 #19     C7    37   37   37    0     117.157    119.977     -2.820      0.119      0.669
 N2   C3 #20     C2    45   37   37    0     122.888    112.337     10.551      2.519      1.114
 N2   C3 #20     C4    45   37   37    0     116.025    112.337      3.688      0.324      1.114
 C2   C3 #20     C4    37   37   37    0     121.081    119.977      1.104      0.018      0.669
 C3   C4 #21     C5    37   37   37    0     120.047    119.977      0.070      0.000      0.669
 C3   C4 #21     H1    37   37    5    0     120.291    120.571     -0.280      0.001      0.563
 C5   C4 #21     H1    37   37    5    0     119.661    120.571     -0.910      0.010      0.563
 N1   C5 #22     C4    45   37   37    0     119.894    112.337      7.557      1.321      1.114
 N1   C5 #22     C6    45   37   37    0     119.443    112.337      7.106      1.172      1.114
 C4   C5 #22     C6    37   37   37    0     120.663    119.977      0.686      0.007      0.669
 C5   C6 #23     C7    37   37   37    0     119.884    119.977     -0.093      0.000      0.669
 C5   C6 #23     H2    37   37    5    0     120.209    120.571     -0.362      0.002      0.563
 C7   C6 #23     H2    37   37    5    0     119.906    120.571     -0.665      0.005      0.563
 C2   C7 #24     C6    37   37   37    0     121.149    119.977      1.172      0.020      0.669
 C2   C7 #24     C8    37   37    1    0     119.930    120.419     -0.489      0.004      0.803
 C6   C7 #24     C8    37   37    1    0     118.903    120.419     -1.516      0.041      0.803
 O11  C8 #25     C7     6    1   37    0     105.468    107.978     -2.510      0.123      0.878
 O11  C8 #25     C9     6    1    1    0     100.582    108.133     -7.551      1.305      0.992
 O11  C8 #25     H3     6    1    5    0     109.602    108.577      1.025      0.018      0.781
 C7   C8 #25     C9    37    1    1    0     114.340    108.617      5.723      0.521      0.756
 C7   C8 #25     H3    37    1    5    0     111.860    109.491      2.369      0.076      0.627
 C9   C8 #25     H3     1    1    5    0     113.927    110.549      3.378      0.155      0.636
 O12  C9 #26     C8     6    1    1    0     102.694    108.133     -5.439      0.668      0.992
 O12  C9 #26     C10    6    1    3    0     113.264    104.112      9.152      0.908      0.528
 O12  C9 #26     H4     6    1    5    0     107.002    108.577     -1.575      0.043      0.781
 C8   C9 #26     C10    1    1    3    0     111.752    107.517      4.235      0.296      0.777
 C8   C9 #26     H4     1    1    5    0     112.580    110.549      2.031      0.057      0.636
 C10  C9 #26     H4     3    1    5    0     109.372    108.385      0.987      0.014      0.650
 O9   C10 #27    O10    7    3    6    0     124.990    124.425      0.565      0.008      1.155
 O9   C10 #27    C9     7    3    1    0     125.158    124.410      0.748      0.011      0.938
 O10  C10 #27    C9     6    3    1    0     109.835    109.716      0.119      0.000      1.043
 O10  C11 #28    H5     6    1    5    0     110.489    108.577      1.912      0.062      0.781
 O10  C11 #28    H6     6    1    5    0     107.986    108.577     -0.591      0.006      0.781
 O10  C11 #28    H7     6    1    5    0     110.315    108.577      1.738      0.051      0.781
 H5   C11 #28    H6     5    1    5    0     108.548    108.836     -0.288      0.001      0.516
 H5   C11 #28    H7     5    1    5    0     110.884    108.836      2.048      0.047      0.516
 H6   C11 #28    H7     5    1    5    0     108.531    108.836     -0.305      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    26.3862


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C10  O10 #10    C11    3    6    1    0     114.059      6.004      0.009      0.036      0.252
 C11  O10 #10    C10    1    6    3    0     114.059      6.004      0.013     -0.031     -0.153
 N5   O11 #11    C8     8    6    1    0     102.736     -2.686      0.025     -0.051      0.300
 C8   O11 #11    N5     1    6    8    0     102.736     -2.686      0.016     -0.032      0.300
 N5   O12 #12    C9     8    6    1    0     105.587      0.165      0.033      0.004      0.300
 C9   O12 #12    N5     1    6    8    0     105.587      0.165      0.014      0.002      0.300
 O1   N1 #13     O2    32   45   32    0     125.057     -2.979      0.004     -0.009      0.300
 O2   N1 #13     O1    32   45   32    0     125.057     -2.979      0.006     -0.013      0.300
 O1   N1 #13     C5    32   45   37    0     117.641     -0.216      0.004     -0.001      0.300
 C5   N1 #13     O1    37   45   32    0     117.641     -0.216      0.039     -0.006      0.300
 O2   N1 #13     C5    32   45   37    0     117.301     -0.556      0.006     -0.002      0.300
 C5   N1 #13     O2    37   45   32    0     117.301     -0.556      0.039     -0.016      0.300
 O3   N2 #14     O4    32   45   32    0     125.138     -2.898      0.003     -0.006      0.300
 O4   N2 #14     O3    32   45   32    0     125.138     -2.898      0.002     -0.004      0.300
 O3   N2 #14     C3    32   45   37    0     117.935      0.078      0.003      0.000      0.300
 C3   N2 #14     O3    37   45   32    0     117.935      0.078      0.044      0.003      0.300
 O4   N2 #14     C3    32   45   37    0     116.925     -0.932      0.002     -0.001      0.300
 C3   N2 #14     O4    37   45   32    0     116.925     -0.932      0.044     -0.031      0.300
 O5   N3 #15     O6    32   45   32    0     122.877     -5.159      0.008     -0.030      0.300
 O6   N3 #15     O5    32   45   32    0     122.877     -5.159      0.015     -0.059      0.300
 O5   N3 #15     C1    32   45    1    0     120.414      2.232      0.008      0.013      0.300
 C1   N3 #15     O5     1   45   32    0     120.414      2.232      0.054      0.091      0.300
 O6   N3 #15     C1    32   45    1    0     116.603     -1.579      0.015     -0.018      0.300
 C1   N3 #15     O6     1   45   32    0     116.603     -1.579      0.054     -0.065      0.300
 O7   N4 #16     O8    32   45   32    0     122.943     -5.093      0.014     -0.053      0.300
 O8   N4 #16     O7    32   45   32    0     122.943     -5.093      0.007     -0.029      0.300
 O7   N4 #16     C1    32   45    1    0     116.485     -1.697      0.014     -0.018      0.300
 C1   N4 #16     O7     1   45   32    0     116.485     -1.697      0.048     -0.061      0.300
 O8   N4 #16     C1    32   45    1    0     120.490      2.308      0.007      0.013      0.300
 C1   N4 #16     O8     1   45   32    0     120.490      2.308      0.048      0.083      0.300
 O11  N5 #17     O12    6    8    6    0     105.689     -1.607      0.025     -0.031      0.300
 O12  N5 #17     O11    6    8    6    0     105.689     -1.607      0.033     -0.039      0.300
 O11  N5 #17     C1     6    8    1    0     104.385      1.556      0.025      0.035      0.354
 C1   N5 #17     O11    1    8    6    0     104.385      1.556      0.074      0.062      0.212
 O12  N5 #17     C1     6    8    1    0     107.066      4.237      0.033      0.123      0.354
 C1   N5 #17     O12    1    8    6    0     107.066      4.237      0.074      0.168      0.212
 N3   C1 #18     N4    45    1   45    0     111.165      9.077      0.054      0.372      0.300
 N4   C1 #18     N3    45    1   45    0     111.165      9.077      0.048      0.327      0.300
 N3   C1 #18     N5    45    1    8    0     102.742      6.603      0.054      0.271      0.300
 N5   C1 #18     N3     8    1   45    0     102.742      6.603      0.074      0.370      0.300
 N3   C1 #18     C2    45    1   37    0     111.926      9.126      0.054      0.374      0.300
 C2   C1 #18     N3    37    1   45    0     111.926      9.126      0.077      0.529      0.300
 N4   C1 #18     N5    45    1    8    0     103.548      7.409      0.048      0.267      0.300
 N5   C1 #18     N4     8    1   45    0     103.548      7.409      0.074      0.415      0.300
 N4   C1 #18     C2    45    1   37    0     114.385     11.585      0.048      0.417      0.300
 C2   C1 #18     N4    37    1   45    0     114.385     11.585      0.077      0.672      0.300
 N5   C1 #18     C2     8    1   37    0     112.167      1.175      0.074      0.066      0.300
 C2   C1 #18     N5    37    1    8    0     112.167      1.175      0.077      0.068      0.300
 C1   C2 #19     C3     1   37   37    0     126.272      5.853      0.077      0.549      0.485
 C3   C2 #19     C1    37   37    1    0     126.272      5.853      0.049      0.226      0.311
 C1   C2 #19     C7     1   37   37    0     116.550     -3.869      0.077     -0.363      0.485
 C7   C2 #19     C1    37   37    1    0     116.550     -3.869      0.067     -0.201      0.311
 C3   C2 #19     C7    37   37   37    0     117.157     -2.820      0.049      0.144     -0.411
 C7   C2 #19     C3    37   37   37    0     117.157     -2.820      0.067      0.194     -0.411
 N2   C3 #20     C2    45   37   37    0     122.888     10.551      0.044      0.351      0.300
 C2   C3 #20     N2    37   37   45    0     122.888     10.551      0.049      0.394      0.300
 N2   C3 #20     C4    45   37   37    0     116.025      3.688      0.044      0.123      0.300
 C4   C3 #20     N2    37   37   45    0     116.025      3.688      0.037      0.103      0.300
 C2   C3 #20     C4    37   37   37    0     121.081      1.104      0.049     -0.056     -0.411
 C4   C3 #20     C2    37   37   37    0     121.081      1.104      0.037     -0.042     -0.411
 C3   C4 #21     C5    37   37   37    0     120.047      0.070      0.037     -0.003     -0.411
 C5   C4 #21     C3    37   37   37    0     120.047      0.070      0.024     -0.002     -0.411
 C3   C4 #21     H1    37   37    5    0     120.291     -0.280      0.037     -0.007      0.250
 H1   C4 #21     C3     5   37   37    0     120.291     -0.280      0.008     -0.001      0.279
 C5   C4 #21     H1    37   37    5    0     119.661     -0.910      0.024     -0.014      0.250
 H1   C4 #21     C5     5   37   37    0     119.661     -0.910      0.008     -0.005      0.279
 N1   C5 #22     C4    45   37   37    0     119.894      7.557      0.039      0.222      0.300
 C4   C5 #22     N1    37   37   45    0     119.894      7.557      0.024      0.137      0.300
 N1   C5 #22     C6    45   37   37    0     119.443      7.106      0.039      0.209      0.300
 C6   C5 #22     N1    37   37   45    0     119.443      7.106      0.024      0.128      0.300
 C4   C5 #22     C6    37   37   37    0     120.663      0.686      0.024     -0.017     -0.411
 C6   C5 #22     C4    37   37   37    0     120.663      0.686      0.024     -0.017     -0.411
 C5   C6 #23     C7    37   37   37    0     119.884     -0.093      0.024      0.002     -0.411
 C7   C6 #23     C5    37   37   37    0     119.884     -0.093      0.030      0.003     -0.411
 C5   C6 #23     H2    37   37    5    0     120.209     -0.362      0.024     -0.005      0.250
 H2   C6 #23     C5     5   37   37    0     120.209     -0.362      0.007     -0.002      0.279
 C7   C6 #23     H2    37   37    5    0     119.906     -0.665      0.030     -0.013      0.250
 H2   C6 #23     C7     5   37   37    0     119.906     -0.665      0.007     -0.003      0.279
 C2   C7 #24     C6    37   37   37    0     121.149      1.172      0.067     -0.081     -0.411
 C6   C7 #24     C2    37   37   37    0     121.149      1.172      0.030     -0.037     -0.411
 C2   C7 #24     C8    37   37    1    0     119.930     -0.489      0.067     -0.025      0.311
 C8   C7 #24     C2     1   37   37    0     119.930     -0.489      0.047     -0.028      0.485
 C6   C7 #24     C8    37   37    1    0     118.903     -1.516      0.030     -0.036      0.311
 C8   C7 #24     C6     1   37   37    0     118.903     -1.516      0.047     -0.087      0.485
 O11  C8 #25     C7     6    1   37    0     105.468     -2.510      0.016     -0.031      0.310
 C7   C8 #25     O11   37    1    6    0     105.468     -2.510      0.047     -0.047      0.160
 O11  C8 #25     C9     6    1    1    0     100.582     -7.551      0.016     -0.126      0.417
 C9   C8 #25     O11    1    1    6    0     100.582     -7.551      0.004     -0.013      0.173
 O11  C8 #25     H3     6    1    5    0     109.602      1.025      0.016      0.018      0.436
 H3   C8 #25     O11    5    1    6    0     109.602      1.025      0.001      0.000      0.013
 C7   C8 #25     C9    37    1    1    0     114.340      5.723      0.047      0.175      0.260
 C9   C8 #25     C7     1    1   37    0     114.340      5.723      0.004      0.008      0.152
 C7   C8 #25     H3    37    1    5    0     111.860      2.369      0.047      0.080      0.287
 H3   C8 #25     C7     5    1   37    0     111.860      2.369      0.001      0.001      0.074
 C9   C8 #25     H3     1    1    5    0     113.927      3.378      0.004      0.007      0.227
 H3   C8 #25     C9     5    1    1    0     113.927      3.378      0.001      0.001      0.070
 O12  C9 #26     C8     6    1    1    0     102.694     -5.439      0.014     -0.081      0.417
 C8   C9 #26     O12    1    1    6    0     102.694     -5.439      0.004     -0.009      0.173
 O12  C9 #26     C10    6    1    3    0     113.264      9.152      0.014      0.149      0.456
 C10  C9 #26     O12    3    1    6    0     113.264      9.152      0.020     -0.017     -0.036
 O12  C9 #26     H4     6    1    5    0     107.002     -1.575      0.014     -0.024      0.436
 H4   C9 #26     O12    5    1    6    0     107.002     -1.575      0.003      0.000      0.013
 C8   C9 #26     C10    1    1    3    0     111.752      4.235      0.004      0.009      0.211
 C10  C9 #26     C8     3    1    1    0     111.752      4.235      0.020      0.020      0.092
 C8   C9 #26     H4     1    1    5    0     112.580      2.031      0.004      0.004      0.227
 H4   C9 #26     C8     5    1    1    0     112.580      2.031      0.003      0.001      0.070
 C10  C9 #26     H4     3    1    5    0     109.372      0.987      0.020      0.008      0.157
 H4   C9 #26     C10    5    1    3    0     109.372      0.987      0.003      0.001      0.115
 O9   C10 #27    O10    7    3    6    0     124.990      0.565      0.000      0.000      0.578
 O10  C10 #27    O9     6    3    7    0     124.990      0.565      0.009      0.007      0.494
 O9   C10 #27    C9     7    3    1    0     125.158      0.748      0.000      0.000      0.856
 C9   C10 #27    O9     1    3    7    0     125.158      0.748      0.020      0.006      0.154
 O10  C10 #27    C9     6    3    1    0     109.835      0.119      0.009      0.002      0.732
 C9   C10 #27    O10    1    3    6    0     109.835      0.119      0.020      0.002      0.338
 O10  C11 #28    H5     6    1    5    0     110.489      1.912      0.013      0.028      0.436
 H5   C11 #28    O10    5    1    6    0     110.489      1.912      0.001      0.000      0.013
 O10  C11 #28    H6     6    1    5    0     107.986     -0.591      0.013     -0.009      0.436
 H6   C11 #28    O10    5    1    6    0     107.986     -0.591      0.000      0.000      0.013
 O10  C11 #28    H7     6    1    5    0     110.315      1.738      0.013      0.026      0.436
 H7   C11 #28    O10    5    1    6    0     110.315      1.738      0.001      0.000      0.013
 H5   C11 #28    H6     5    1    5    0     108.548     -0.288      0.001      0.000      0.115
 H6   C11 #28    H5     5    1    5    0     108.548     -0.288      0.000      0.000      0.115
 H5   C11 #28    H7     5    1    5    0     110.884      2.048      0.001      0.001      0.115
 H7   C11 #28    H5     5    1    5    0     110.884      2.048      0.001      0.001      0.115
 H6   C11 #28    H7     5    1    5    0     108.531     -0.305      0.000      0.000      0.115
 H7   C11 #28    H6     5    1    5    0     108.531     -0.305      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     6.1110


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C5 #22        32 45 32 37         0.132       0.000      0.150
 O1   N1   C5   O2 #2         32 45 37 32        -0.122       0.000      0.150
 O2   N1   C5   O1 #1         32 45 37 32         0.121       0.000      0.150
 O3   N2   O4   C3 #20        32 45 32 37        -0.364       0.000      0.150
 O3   N2   C3   O4 #4         32 45 37 32         0.337       0.000      0.150
 O4   N2   C3   O3 #3         32 45 37 32        -0.334       0.000      0.150
 O5   N3   O6   C1 #18        32 45 32  1         3.349       0.037      0.150
 O5   N3   C1   O6 #6         32 45  1 32        -3.261       0.035      0.150
 O6   N3   C1   O5 #5         32 45  1 32         3.145       0.033      0.150
 O7   N4   O8   C1 #18        32 45 32  1         2.924       0.028      0.150
 O7   N4   C1   O8 #8         32 45  1 32        -2.742       0.025      0.150
 O8   N4   C1   O7 #7         32 45  1 32         2.848       0.027      0.150
 O11  N5   O12  C1 #18         6  8  6  1       -63.288       0.000      0.000
 O11  N5   C1   O12 #12        6  8  1  6        62.602       0.000      0.000
 O12  N5   C1   O11 #11        6  8  1  6       -64.107       0.000      0.000
 C1   C2   C3   C7 #24         1 37 37 37         1.530       0.002      0.040
 C1   C2   C7   C3 #20         1 37 37 37        -1.379       0.002      0.040
 C3   C2   C7   C1 #18        37 37 37  1         1.386       0.002      0.040
 N2   C3   C2   C4 #21        45 37 37 37        -0.749       0.000      0.035
 N2   C3   C4   C2 #19        45 37 37 37         0.700       0.000      0.035
 C2   C3   C4   N2 #14        37 37 37 45        -0.735       0.000      0.035
 C3   C4   C5   H1 #29        37 37 37  5        -0.189       0.000      0.015
 C3   C4   H1   C5 #22        37 37  5 37         0.190       0.000      0.015
 C5   C4   H1   C3 #20        37 37  5 37        -0.189       0.000      0.015
 N1   C5   C4   C6 #23        45 37 37 37        -0.103       0.000      0.035
 N1   C5   C6   C4 #21        45 37 37 37         0.103       0.000      0.035
 C4   C5   C6   N1 #13        37 37 37 45        -0.104       0.000      0.035
 C5   C6   C7   H2 #30        37 37 37  5         0.000       0.000      0.015
 C5   C6   H2   C7 #24        37 37  5 37         0.000       0.000      0.015
 C7   C6   H2   C5 #22        37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   C8 #25        37 37 37  1        -1.337       0.002      0.040
 C2   C7   C8   C6 #23        37 37  1 37         1.320       0.002      0.040
 C6   C7   C8   C2 #19        37 37  1 37        -1.307       0.001      0.040
 O9   C10  O10  C9 #26         7  3  6  1         1.329       0.005      0.141
 O9   C10  C9   O10 #10        7  3  1  6        -1.332       0.005      0.141
 O10  C10  C9   O9 #9          6  3  1  7         1.157       0.004      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2116


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #13     C5 #22     C4       32  45  37  37     0     -10.180     0.056   0.000   1.800   0.000
 O1   N1 #13     C5 #22     C6       32  45  37  37     0     169.702     0.058   0.000   1.800   0.000
 O2   N1 #13     C5 #22     C4       32  45  37  37     0     169.957     0.055   0.000   1.800   0.000
 O2   N1 #13     C5 #22     C6       32  45  37  37     0     -10.162     0.056   0.000   1.800   0.000
 O3   N2 #14     C3 #20     C2       32  45  37  37     0     158.810     0.235   0.000   1.800   0.000
 O3   N2 #14     C3 #20     C4       32  45  37  37     0     -22.024     0.253   0.000   1.800   0.000
 O4   N2 #14     C3 #20     C2       32  45  37  37     0     -21.568     0.243   0.000   1.800   0.000
 O4   N2 #14     C3 #20     C4       32  45  37  37     0     157.598     0.261   0.000   1.800   0.000
 O5   N3 #15     C1 #18     N4       32  45   1  45     0     -43.709     0.017   0.000   0.000   0.100
 O5   N3 #15     C1 #18     N5       32  45   1   8     0      66.479     0.003   0.000   0.000   0.100
 O5   N3 #15     C1 #18     C2       32  45   1  37     0    -172.989     0.003   0.000   0.000   0.100
 O6   N3 #15     C1 #18     N4       32  45   1  45     0     139.938     0.075   0.000   0.000   0.100
 O6   N3 #15     C1 #18     N5       32  45   1   8     0    -109.873     0.093   0.000   0.000   0.100
 O6   N3 #15     C1 #18     C2       32  45   1  37     0      10.659     0.092   0.000   0.000   0.100
 O7   N4 #16     C1 #18     N3       32  45   1  45     0    -139.075     0.077   0.000   0.000   0.100
 O7   N4 #16     C1 #18     N5       32  45   1   8     0     111.257     0.095   0.000   0.000   0.100
 O7   N4 #16     C1 #18     C2       32  45   1  37     0     -11.112     0.092   0.000   0.000   0.100
 O8   N4 #16     C1 #18     N3       32  45   1  45     0      44.108     0.016   0.000   0.000   0.100
 O8   N4 #16     C1 #18     N5       32  45   1   8     0     -65.561     0.002   0.000   0.000   0.100
 O8   N4 #16     C1 #18     C2       32  45   1  37     0     172.071     0.004   0.000   0.000   0.100
 O9   C10 #27    O10 #10    C11       7   3   6   1     0       1.546    -0.246   0.682   7.184  -0.935
 O9   C10 #27    C9 #26     O12       7   3   1   6     0      -3.973    -0.529  -0.395   0.730  -0.139
 O9   C10 #27    C9 #26     C8        7   3   1   1     0     111.436     0.691   0.825   0.139   0.325
 O9   C10 #27    C9 #26     H4        7   3   1   5     0    -123.218    -0.530   0.659  -1.407   0.308
 O10  C10 #27    C9 #26     O12       6   3   1   6     0     177.443     0.003   0.447   0.652   0.318
 O10  C10 #27    C9 #26     C8        6   3   1   1     0     -67.148    -0.357  -0.117  -0.333   0.202
 O10  C10 #27    C9 #26     H4        6   3   1   5     0      58.198    -0.450   0.000  -0.624   0.330
 O11  N5 #17     O12 #12    C9        6   8   6   1     5      -0.592     0.274   0.000   0.000   0.274
 O11  N5 #17     C1 #18     N3        6   8   1  45     0      72.267    -0.222   0.000  -0.300   0.500
 O11  N5 #17     C1 #18     N4        6   8   1  45     0    -171.931     0.016   0.000  -0.300   0.500
 O11  N5 #17     C1 #18     C2        6   8   1  37     0     -48.099    -0.119   0.000  -0.300   0.500
 O11  C8 #25     C7 #24     C2        6   1  37  37     0      33.596     0.061   0.000   0.000   0.150
 O11  C8 #25     C7 #24     C6        6   1  37  37     0    -147.912     0.083   0.000   0.000   0.150
 O11  C8 #25     C9 #26     O12       6   1   1   6     5     -45.728    -0.048   0.313  -1.035   1.631
 O11  C8 #25     C9 #26     C10       6   1   1   3     0    -167.448    -0.009  -0.679  -0.029   0.000
 O11  C8 #25     C9 #26     H4        6   1   1   5     0      68.999     0.505  -0.654   1.072   0.279
 O12  N5 #17     O11 #11    C8        6   8   6   1     5     -28.436     0.148   0.000   0.000   0.274
 O12  N5 #17     C1 #18     N3        6   8   1  45     0    -175.970     0.004   0.000  -0.300   0.500
 O12  N5 #17     C1 #18     N4        6   8   1  45     0     -60.169    -0.226   0.000  -0.300   0.500
 O12  N5 #17     C1 #18     C2        6   8   1  37     0      63.664    -0.236   0.000  -0.300   0.500
 O12  C9 #26     C8 #25     C7        6   1   1  37     0      66.749     0.009   0.000   0.000   0.300
 O12  C9 #26     C8 #25     H3        6   1   1   5     0    -162.875     0.131  -0.654   1.072   0.279
 N1   C5 #22     C4 #21     C3       45  37  37  37     0    -179.578     0.000   0.000   7.000   0.000
 N1   C5 #22     C4 #21     H1       45  37  37   5     0       0.640     0.001   0.000   7.000   0.000
 N1   C5 #22     C6 #23     C7       45  37  37  37     0     179.513     0.001   0.000   7.000   0.000
 N1   C5 #22     C6 #23     H2       45  37  37   5     0      -0.467     0.000   0.000   7.000   0.000
 N2   C3 #20     C2 #19     C1       45  37  37   1     0      -0.598     0.001   0.000   7.000   0.000
 N2   C3 #20     C2 #19     C7       45  37  37  37     0     177.682     0.011   0.000   7.000   0.000
 N2   C3 #20     C4 #21     C5       45  37  37  37     0    -178.661     0.004   0.000   7.000   0.000
 N2   C3 #20     C4 #21     H1       45  37  37   5     0       1.120     0.003   0.000   7.000   0.000
 N3   C1 #18     C2 #19     C3       45   1  37  37     0      72.982     0.022   0.000   0.000   0.200
 N3   C1 #18     C2 #19     C7       45   1  37  37     0    -105.307     0.172   0.000   0.000   0.200
 N4   C1 #18     C2 #19     C3       45   1  37  37     0     -54.593     0.004   0.000   0.000   0.200
 N4   C1 #18     C2 #19     C7       45   1  37  37     0     127.117     0.193   0.000   0.000   0.200
 N5   O11 #11    C8 #25     C7        8   6   1  37     0     -74.377     0.027   0.000   0.000   0.200
 N5   O11 #11    C8 #25     C9        8   6   1   1     5      44.750    -0.039   0.000  -0.200   0.400
 N5   O11 #11    C8 #25     H3        8   6   1   5     0     165.049     0.029   0.000   0.000   0.200
 N5   O12 #12    C9 #26     C8        8   6   1   1     5      27.772     0.180   0.000  -0.200   0.400
 N5   O12 #12    C9 #26     C10       8   6   1   3     0     148.459     0.108   0.000   0.000   0.200
 N5   O12 #12    C9 #26     H4        8   6   1   5     0     -90.943     0.105   0.000   0.000   0.200
 N5   C1 #18     C2 #19     C3        8   1  37  37     0    -172.137     0.008   0.000   0.000   0.200
 N5   C1 #18     C2 #19     C7        8   1  37  37     0       9.573     0.188   0.000   0.000   0.200
 C1   N5 #17     O11 #11    C8        1   8   6   1     0      84.315    -0.771   0.900  -1.100  -0.500
 C1   N5 #17     O12 #12    C9        1   8   6   1     0    -111.457    -1.143   0.900  -1.100  -0.500
 C1   C2 #19     C3 #20     C4        1  37  37  37     0    -179.723     0.000   0.000   7.000   0.000
 C1   C2 #19     C7 #24     C6        1  37  37  37     0     179.828     0.000   0.000   7.000   0.000
 C1   C2 #19     C7 #24     C8        1  37  37   1     0      -1.715     0.006   0.000   7.000   0.000
 C2   C3 #20     C4 #21     C5       37  37  37  37     0       0.521     0.001   0.000   7.000   0.000
 C2   C3 #20     C4 #21     H1       37  37  37   5     0    -179.698     0.000   0.000   7.000   0.000
 C2   C7 #24     C6 #23     C5       37  37  37  37     0      -0.381     0.000   0.000   7.000   0.000
 C2   C7 #24     C6 #23     H2       37  37  37   5     0     179.600     0.000   0.000   7.000   0.000
 C2   C7 #24     C8 #25     C9       37  37   1   1     0     -75.936     0.422   0.000   0.449   0.000
 C2   C7 #24     C8 #25     H3       37  37   1   5     0     152.679     0.080   0.000  -0.420   0.391
 C3   C2 #19     C7 #24     C6       37  37  37  37     0       1.378     0.004   0.000   7.000   0.000
 C3   C2 #19     C7 #24     C8       37  37  37   1     0     179.835     0.000   0.000   7.000   0.000
 C3   C4 #21     C5 #22     C6       37  37  37  37     0       0.542     0.001   0.000   7.000   0.000
 C4   C3 #20     C2 #19     C7       37  37  37  37     0      -1.443     0.004   0.000   7.000   0.000
 C4   C5 #22     C6 #23     C7       37  37  37  37     0      -0.606     0.001   0.000   7.000   0.000
 C4   C5 #22     C6 #23     H2       37  37  37   5     0     179.413     0.001   0.000   7.000   0.000
 C5   C6 #23     C7 #24     C8       37  37  37   1     0    -178.854     0.003   0.000   7.000   0.000
 C6   C5 #22     C4 #21     H1       37  37  37   5     0    -179.241     0.001   0.000   7.000   0.000
 C6   C7 #24     C8 #25     C9       37  37   1   1     0     102.556     0.428   0.000   0.449   0.000
 C6   C7 #24     C8 #25     H3       37  37   1   5     0     -28.829     0.110   0.000  -0.420   0.391
 C7   C8 #25     C9 #26     C10      37   1   1   3     0     -54.972     0.005   0.000   0.000   0.300
 C7   C8 #25     C9 #26     H4       37   1   1   5     0    -178.525     0.001   0.000   0.000   0.389
 C8   C7 #24     C6 #23     H2        1  37  37   5     0       1.127     0.003   0.000   7.000   0.000
 C9   C10 #27    O10 #10    C11       1   3   6   1     0    -179.867     0.000  -1.244   5.482   0.365
 C10  O10 #10    C11 #28    H5        3   6   1   5     0      60.306     0.428   0.572   0.000  -0.304
 C10  O10 #10    C11 #28    H6        3   6   1   5     0     178.884     0.000   0.572   0.000  -0.304
 C10  O10 #10    C11 #28    H7        3   6   1   5     0     -62.659     0.416   0.572   0.000  -0.304
 C10  C9 #26     C8 #25     H3        3   1   1   5     0      75.404    -0.106  -0.256   0.058   0.000
 H3   C8 #25     C9 #26     H4        5   1   1   5     0     -48.148    -0.503   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.1509


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   211.359    58.634   124.561   -65.927   151.511     1.213

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O5 #5      O4 #4       3.443   -0.068    0.144   -0.211   25.704  3.620  0.076 
 O6 #6      O4 #4       2.929    0.370    0.973   -0.603   30.139  3.620  0.076 
 O7 #7      O3 #3       3.737   -0.073    0.051   -0.124   23.709  3.620  0.076 
 O7 #7      O4 #4       2.946    0.332    0.913   -0.581   29.970  3.620  0.076 
 O7 #7      O5 #5       4.076   -0.054    0.016   -0.070   21.765  3.620  0.076 
 O8 #8      O4 #4       3.465   -0.070    0.133   -0.203   25.547  3.620  0.076 
 O8 #8      O5 #5       2.693    1.323    2.360   -1.036   32.741  3.620  0.076 
 O8 #8      O6 #6       4.083   -0.053    0.016   -0.069   21.728  3.620  0.076 
 O9 #9      O7 #7       4.099   -0.048    0.012   -0.060   23.720  3.559  0.076 
 O11 #11    O5 #5       3.525   -0.076    0.096   -0.172    8.695  3.590  0.076 
 O11 #11    O6 #6       3.136    0.037    0.404   -0.367    9.756  3.590  0.076 
 O12 #12    O7 #7       3.101    0.067    0.462   -0.395    9.864  3.590  0.076 
 O12 #12    O8 #8       3.352   -0.058    0.181   -0.238    9.137  3.590  0.076 
 O12 #12    O9 #9       2.800    0.512    1.192   -0.679    8.965  3.526  0.076 
 O12 #12    O10 #10     3.634   -0.075    0.058   -0.133    5.232  3.558  0.076 
 N2 #14     O5 #5       4.408   -0.046    0.012   -0.058  -35.131  3.850  0.070 
 N2 #14     O6 #6       3.481   -0.024    0.246   -0.270  -44.352  3.850  0.070 
 N2 #14     O7 #7       3.008    0.610    1.304   -0.693  -51.212  3.850  0.070 
 N2 #14     O8 #8       4.200   -0.056    0.023   -0.079  -36.851  3.850  0.070 
 N3 #15     O4 #4       2.774    1.790    2.955   -1.165  -48.905  3.850  0.070 
 N3 #15     O7 #7       3.559   -0.046    0.188   -0.234  -28.703  3.850  0.070 
 N3 #15     O8 #8       2.889    1.085    1.984   -0.900  -35.248  3.850  0.070 
 N3 #15     O11 #11     2.820    1.342    2.333   -0.991  -12.492  3.827  0.069 
 N3 #15     O12 #12     3.710   -0.066    0.102   -0.168   -9.536  3.827  0.069 
 N3 #15     N2 #14      3.505    0.045    0.402   -0.357   67.756  4.028  0.072 
 N4 #16     O3 #3       4.248   -0.054    0.019   -0.073  -32.136  3.850  0.070 
 N4 #16     O4 #4       2.794    1.644    2.757   -1.113  -48.561  3.850  0.070 
 N4 #16     O5 #5       2.887    1.091    1.993   -0.902  -35.262  3.850  0.070 
 N4 #16     O6 #6       3.565   -0.047    0.184   -0.231  -28.657  3.850  0.070 
 N4 #16     O11 #11     3.676   -0.064    0.115   -0.179   -9.623  3.827  0.069 
 N4 #16     O12 #12     2.738    1.910    3.108   -1.198  -12.861  3.827  0.069 
 N4 #16     N2 #14      3.253    0.364    0.942   -0.579   72.936  4.028  0.072 
 N5 #17     O4 #4       4.329   -0.050    0.015   -0.065   18.532  3.850  0.070 
 N5 #17     O5 #5       2.887    1.095    1.998   -0.904   20.728  3.850  0.070 
 N5 #17     O6 #6       3.239    0.146    0.576   -0.431   18.506  3.850  0.070 
 N5 #17     O7 #7       3.256    0.126    0.542   -0.416   18.409  3.850  0.070 
 N5 #17     O8 #8       2.890    1.077    1.974   -0.897   20.703  3.850  0.070 
 N5 #17     O9 #9       4.118   -0.056    0.024   -0.080   21.344  3.805  0.067 
 N5 #17     N2 #14      4.635   -0.046    0.012   -0.057  -30.215  4.028  0.072 
 C1 #18     O3 #3       4.336   -0.045    0.012   -0.058  -35.194  3.795  0.069 
 C1 #18     O4 #4       2.812    1.257    2.218   -0.961  -53.935  3.795  0.069 
 C1 #18     N2 #14      3.149    0.507    1.149   -0.642   63.116  3.984  0.070 
 C2 #19     O3 #3       3.612   -0.032    0.201   -0.233    5.075  3.955  0.064 
 C2 #19     O4 #4       2.841    1.702    2.794   -1.091    6.427  3.955  0.064 
 C2 #19     O5 #5       3.724   -0.053    0.138   -0.191    4.924  3.955  0.064 
 C2 #19     O6 #6       2.708    2.873    4.355   -1.482    6.738  3.955  0.064 
 C2 #19     O7 #7       2.757    2.379    3.700   -1.321    6.620  3.955  0.064 
 C2 #19     O8 #8       3.747   -0.056    0.128   -0.183    4.895  3.955  0.064 
 C2 #19     O9 #9       4.027   -0.059    0.043   -0.101    6.663  3.916  0.061 
 C2 #19     O11 #11     2.745    2.309    3.594   -1.285    2.302  3.936  0.063 
 C2 #19     O12 #12     2.964    0.923    1.709   -0.786    2.134  3.936  0.063 
 C2 #19     N1 #13      4.316   -0.064    0.037   -0.101   -9.899  4.115  0.069 
 C3 #20     O1 #1       4.159   -0.059    0.034   -0.093   -5.456  3.955  0.064 
 C3 #20     O5 #5       4.492   -0.044    0.012   -0.056   -5.056  3.955  0.064 
 C3 #20     O6 #6       3.236    0.253    0.727   -0.474   -6.990  3.955  0.064 
 C3 #20     O7 #7       3.051    0.680    1.373   -0.692   -7.406  3.955  0.064 
 C3 #20     O8 #8       4.417   -0.047    0.015   -0.062   -5.141  3.955  0.064 
 C3 #20     O11 #11     4.128   -0.058    0.034   -0.092   -1.903  3.936  0.063 
 C3 #20     O12 #12     4.240   -0.053    0.024   -0.077   -1.853  3.936  0.063 
 C3 #20     N1 #13      3.779   -0.040    0.201   -0.241    7.847  4.115  0.069 
 C3 #20     N3 #15      3.355    0.291    0.812   -0.522    7.781  4.115  0.069 
 C3 #20     N4 #16      3.259    0.488    1.117   -0.629    8.007  4.115  0.069 
 C3 #20     N5 #17      3.925   -0.063    0.126   -0.188   -3.916  4.115  0.069 
 C4 #21     O1 #1       2.751    2.440    3.782   -1.342    6.936  3.955  0.064 
 C4 #21     O2 #2       3.576   -0.022    0.226   -0.248    5.357  3.955  0.064 
 C4 #21     O3 #3       2.716    2.784    4.237   -1.453    7.022  3.955  0.064 
 C4 #21     O4 #4       3.527   -0.004    0.267   -0.271    5.430  3.955  0.064 
 C4 #21     O6 #6       4.285   -0.053    0.023   -0.076    5.975  3.955  0.064 
 C4 #21     O7 #7       4.208   -0.057    0.029   -0.086    6.083  3.955  0.064 
 C4 #21     N3 #15      4.628   -0.049    0.015   -0.064   -8.517  4.115  0.069 
 C4 #21     N4 #16      4.590   -0.051    0.017   -0.068   -8.585  4.115  0.069 
 C4 #21     C1 #18      3.945   -0.064    0.101   -0.165   -8.360  4.075  0.067 
 C5 #22     O3 #3       4.106   -0.061    0.040   -0.101   -5.526  3.955  0.064 
 C5 #22     N2 #14      3.747   -0.032    0.224   -0.255    7.913  4.115  0.069 
 C5 #22     C1 #18      4.405   -0.056    0.024   -0.080    8.861  4.075  0.067 
 C5 #22     C2 #19      2.846    3.307    4.957   -1.650   -1.641  4.193  0.068 
 C6 #23     O1 #1       3.573   -0.021    0.229   -0.250    5.362  3.955  0.064 
 C6 #23     O2 #2       2.735    2.588    3.977   -1.390    6.974  3.955  0.064 
 C6 #23     O6 #6       4.479   -0.044    0.013   -0.057    5.719  3.955  0.064 
 C6 #23     O9 #9       3.831   -0.060    0.081   -0.141    7.316  3.916  0.061 
 C6 #23     O10 #10     3.583   -0.028    0.203   -0.231    5.895  3.936  0.063 
 C6 #23     O11 #11     3.610   -0.035    0.185   -0.220    1.837  3.936  0.063 
 C6 #23     O12 #12     4.110   -0.059    0.036   -0.094    2.155  3.936  0.063 
 C6 #23     N2 #14      4.290   -0.065    0.040   -0.105  -10.411  4.115  0.069 
 C6 #23     N3 #15      4.744   -0.044    0.011   -0.054   -8.311  4.115  0.069 
 C6 #23     N5 #17      4.189   -0.068    0.055   -0.123    5.523  4.115  0.069 
 C6 #23     C1 #18      3.869   -0.059    0.128   -0.187   -8.520  4.075  0.067 
 C6 #23     C3 #20      2.818    3.656    5.415   -1.759   -1.733  4.193  0.068 
 C7 #24     O2 #2       4.136   -0.060    0.036   -0.096    5.919  3.955  0.064 
 C7 #24     O4 #4       4.255   -0.055    0.025   -0.080    5.757  3.955  0.064 
 C7 #24     O6 #6       3.494    0.011    0.300   -0.289    6.993  3.955  0.064 
 C7 #24     O7 #7       3.838   -0.062    0.094   -0.157    6.374  3.955  0.064 
 C7 #24     O9 #9       3.495   -0.005    0.250   -0.255    7.661  3.916  0.061 
 C7 #24     O10 #10     3.566   -0.023    0.215   -0.239    5.667  3.936  0.063 
 C7 #24     O12 #12     2.899    1.228    2.134   -0.906    2.181  3.936  0.063 
 C7 #24     N1 #13      3.767   -0.037    0.209   -0.246   -8.492  4.115  0.069 
 C7 #24     N2 #14      3.828   -0.050    0.172   -0.222   -8.358  4.115  0.069 
 C7 #24     N3 #15      3.519    0.089    0.472   -0.383   -8.009  4.115  0.069 
 C7 #24     N4 #16      3.717   -0.022    0.247   -0.269   -7.589  4.115  0.069 
 C7 #24     N5 #17      2.794    3.363    5.044   -1.681    5.906  4.115  0.069 
 C7 #24     C4 #21      2.811    3.746    5.533   -1.786    1.874  4.193  0.068 
 C8 #25     O6 #6       3.972   -0.064    0.038   -0.102  -18.183  3.795  0.069 
 C8 #25     O9 #9       3.421   -0.033    0.208   -0.241  -17.322  3.747  0.067 
 C8 #25     O10 #10     2.940    0.611    1.292   -0.682  -15.166  3.771  0.068 
 C8 #25     N3 #15      3.794   -0.062    0.130   -0.192   29.263  3.984  0.070 
 C8 #25     N4 #16      4.088   -0.068    0.050   -0.118   27.181  3.984  0.070 
 C8 #25     C1 #18      2.905    1.303    2.273   -0.970   31.904  3.938  0.068 
 C8 #25     C3 #20      3.858   -0.057    0.133   -0.190    3.589  4.075  0.067 
 C8 #25     C4 #21      4.343   -0.058    0.029   -0.088   -4.802  4.075  0.067 
 C8 #25     C5 #22      3.821   -0.053    0.150   -0.203    3.624  4.075  0.067 
 C9 #26     O7 #7       4.222   -0.051    0.017   -0.069  -13.782  3.795  0.069 
 C9 #26     N3 #15      4.484   -0.049    0.015   -0.064   19.977  3.984  0.070 
 C9 #26     N4 #16      3.989   -0.070    0.069   -0.138   22.422  3.984  0.070 
 C9 #26     C1 #18      3.296    0.161    0.593   -0.431   22.692  3.938  0.068 
 C9 #26     C2 #19      3.299    0.319    0.844   -0.524   -3.639  4.075  0.067 
 C9 #26     C3 #20      4.577   -0.047    0.015   -0.062    3.255  4.075  0.067 
 C9 #26     C5 #22      4.697   -0.042    0.010   -0.052    3.172  4.075  0.067 
 C9 #26     C6 #23      3.490    0.081    0.446   -0.365   -3.599  4.075  0.067 
 C10 #27    O11 #11     3.644   -0.062    0.114   -0.176   -7.998  3.799  0.067 
 C10 #27    N5 #17      3.639   -0.029    0.232   -0.262  -20.910  4.006  0.070 
 C10 #27    C1 #18      4.264   -0.058    0.026   -0.084   45.346  3.961  0.068 
 C10 #27    C2 #19      3.856   -0.055    0.143   -0.198   -8.039  4.095  0.067 
 C10 #27    C5 #22      4.473   -0.054    0.021   -0.075    6.435  4.095  0.067 
 C10 #27    C6 #23      3.410    0.180    0.621   -0.440   -9.488  4.095  0.067 
 C10 #27    C7 #24      2.997    1.420    2.428   -1.008   -7.730  4.095  0.067 
 C11 #28    O9 #9       2.667    1.960    3.158   -1.198  -14.632  3.747  0.067 
 C11 #28    C6 #23      4.247   -0.062    0.039   -0.101   -3.246  4.075  0.067 
 C11 #28    C7 #24      4.568   -0.048    0.015   -0.063   -2.889  4.075  0.067 
 C11 #28    C8 #25      4.254   -0.057    0.025   -0.082    9.149  3.938  0.068 
 C11 #28    C9 #26      3.675   -0.051    0.162   -0.213    6.384  3.938  0.068 
 H1 #29     O1 #1       2.444    0.809    1.357   -0.548  -10.385  3.368  0.034 
 H1 #29     O3 #3       2.405    0.976    1.583   -0.607  -10.550  3.368  0.034 
 H1 #29     N1 #13      2.691    0.570    0.981   -0.411   12.363  3.667  0.028 
 H1 #29     N2 #14      2.637    0.725    1.192   -0.467   12.610  3.667  0.028 
 H1 #29     C2 #19      3.456   -0.011    0.079   -0.090   -1.529  3.793  0.025 
 H1 #29     C6 #23      3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H1 #29     C7 #24      3.902   -0.024    0.017   -0.041   -1.809  3.793  0.025 
 H2 #30     O2 #2       2.434    0.850    1.413   -0.563  -10.428  3.368  0.034 
 H2 #30     O10 #10     3.117   -0.028    0.080   -0.108   -6.763  3.325  0.035 
 H2 #30     N1 #13      2.691    0.570    0.981   -0.411   12.363  3.667  0.028 
 H2 #30     C2 #19      3.464   -0.012    0.076   -0.089   -1.525  3.793  0.025 
 H2 #30     C3 #20      3.909   -0.024    0.017   -0.040    1.674  3.793  0.025 
 H2 #30     C4 #21      3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H2 #30     C8 #25      2.718    0.398    0.744   -0.346    5.715  3.599  0.028 
 H2 #30     C9 #26      3.616   -0.028    0.026   -0.054    4.634  3.599  0.028 
 H2 #30     C10 #27     3.372   -0.019    0.070   -0.089    9.592  3.633  0.027 
 H2 #30     C11 #28     3.691   -0.027    0.020   -0.048    3.728  3.599  0.028 
 H3 #31     O10 #10     2.849    0.042    0.235   -0.193    0.000  3.325  0.035 
 H3 #31     O12 #12     3.283   -0.035    0.041   -0.077    0.000  3.325  0.035 
 H3 #31     N5 #17      3.244    0.004    0.127   -0.123    0.000  3.667  0.028 
 H3 #31     C2 #19      3.452   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H3 #31     C6 #23      2.686    0.765    1.222   -0.457    0.000  3.793  0.025 
 H3 #31     C10 #27     2.932    0.140    0.361   -0.221    0.000  3.633  0.027 
 H3 #31     H2 #30      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H4 #32     O9 #9       3.139   -0.033    0.063   -0.096    0.000  3.280  0.036 
 H4 #32     O10 #10     2.605    0.295    0.638   -0.343    0.000  3.325  0.035 
 H4 #32     O11 #11     2.610    0.286    0.626   -0.339    0.000  3.325  0.035 
 H4 #32     N5 #17      2.796    0.346    0.668   -0.322    0.000  3.667  0.028 
 H4 #32     C7 #24      3.518   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H4 #32     H3 #31      2.514    0.038    0.165   -0.127    0.000  2.970  0.022 
 H5 #33     O9 #9       2.659    0.170    0.453   -0.283    0.000  3.280  0.036 
 H5 #33     C10 #27     2.638    0.641    1.076   -0.435    0.000  3.633  0.027 
 H6 #34     C10 #27     3.261   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H7 #35     O9 #9       2.670    0.157    0.432   -0.275    0.000  3.280  0.036 
 H7 #35     C6 #23      3.793   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H7 #35     C10 #27     2.653    0.600    1.019   -0.420    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIRCOD

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N1 #2         8    C1 #3        22    C2 #4        22
 C3 #5         3    O1 #6         7    O2 #7         6    C4 #8         1
 C5 #9         3    O3 #10        7    N2 #11       10    C6 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18       28    H7 #19        5    H8 #20        5
 H9 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N1 #2       NR     C1 #3       CR3R   C2 #4       CR3R
 C3 #5       COO    O1 #6       O=CO   O2 #7       OC=O   C4 #8       CR  
 C5 #9       C=ON   O3 #10      O=CN   N2 #11      NC=O   C6 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HNCO   H7 #19      HC     H8 #20      HC  
 H9 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.051    N1 #2     -0.265    C1 #3     -0.042    C2 #4      0.158
 C3 #5      0.720    O1 #6     -0.570    O2 #7     -0.430    C4 #8      0.280
 C5 #9      0.630    O3 #10    -0.570    N2 #11    -0.730    C6 #12     0.300
 H1 #13     0.100    H2 #14     0.100    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.370    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    O1 #6      0.000    O2 #7      0.000    C4 #8      0.000
 C5 #9      0.000    O3 #10     0.000    N2 #11     0.000    C6 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.49523
 
 Bond Stretching          0.83614
 Angle Bending            5.38088
 Out-of-Plane Bending    -0.29053
 Stretch-Bend             0.11873
 Bond Torsion
     Rotatable Bonds      2.33402
     Ring Bonds           4.04469
     Total Torsion        6.37871
 Nonbonded
     vdW Repulsion       31.23001
     vdW Attraction     -19.17804
     Net vdW             12.05197
 Electrostatic          -28.97113
 
     RMS gradient =  1.06E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     N1 #2         12    8     0      1.757    1.761   -0.004     0.003     3.371
 N1 #2      C1 #3          8   22     0      1.452    1.457   -0.005     0.008     4.223
 N1 #2      C2 #4          8   22     0      1.484    1.457    0.027     0.216     4.223
 C1 #3      C2 #4         22   22     0      1.523    1.499    0.024     0.158     3.969
 C1 #3      H1 #13        22    5     0      1.085    1.082    0.003     0.002     5.191
 C1 #3      H2 #14        22    5     0      1.084    1.082    0.002     0.001     5.191
 C2 #4      C3 #5         22    3     0      1.485    1.465    0.020     0.124     4.593
 C2 #4      C5 #9         22    3     0      1.489    1.465    0.024     0.175     4.593
 C3 #5      O1 #6          3    7     0      1.224    1.222    0.002     0.004    12.950
 C3 #5      O2 #7          3    6     0      1.365    1.355    0.010     0.039     5.801
 O2 #7      C4 #8          6    1     0      1.428    1.418    0.010     0.035     5.047
 C4 #8      H3 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #8      H4 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #8      H5 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #9      O3 #10         3    7     0      1.226    1.222    0.004     0.012    12.950
 C5 #9      N2 #11         3   10     0      1.380    1.369    0.011     0.052     5.829
 N2 #11     C6 #12        10    1     0      1.440    1.436    0.004     0.005     4.664
 N2 #11     H6 #18        10   28     0      1.014    1.015   -0.001     0.000     6.663
 C6 #12     H7 #19         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #12     H8 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #12     H9 #21         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.8361


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  N1 #2      C1    12    8   22    0     108.948    107.439      1.509      0.061      1.227
 CL1  N1 #2      C2    12    8   22    0     115.207    107.439      7.768      1.535      1.227
 C1   N1 #2      C2    22    8   22    3      62.478     57.087      5.391      0.128      0.209
 N1   C1 #3      C2     8   22   22    3      59.801     61.507     -1.706      0.011      0.176
 N1   C1 #3      H1     8   22    5    0     120.115    115.758      4.357      0.251      0.621
 N1   C1 #3      H2     8   22    5    0     116.089    115.758      0.331      0.001      0.621
 C2   C1 #3      H1    22   22    5    0     118.097    117.875      0.222      0.001      0.583
 C2   C1 #3      H2    22   22    5    0     118.300    117.875      0.425      0.002      0.583
 H1   C1 #3      H2     5   22    5    0     114.063    114.938     -0.875      0.004      0.242
 N1   C2 #4      C1     8   22   22    3      57.721     61.507     -3.786      0.057      0.176
 N1   C2 #4      C3     8   22    3    0     112.797    112.261      0.536      0.007      1.072
 N1   C2 #4      C5     8   22    3    0     119.501    112.261      7.240      1.170      1.072
 C1   C2 #4      C3    22   22    3    0     116.897    119.252     -2.355      0.106      0.861
 C1   C2 #4      C5    22   22    3    0     118.098    119.252     -1.154      0.025      0.861
 C3   C2 #4      C5     3   22    3    0     117.921    122.977     -5.056      0.475      0.819
 C2   C3 #5      O1    22    3    7    0     122.576    121.851      0.725      0.013      1.093
 C2   C3 #5      O2    22    3    6    0     111.972    110.826      1.146      0.036      1.276
 O1   C3 #5      O2     7    3    6    0     125.451    124.425      1.026      0.026      1.155
 C3   O2 #7      C4     3    6    1    0     113.759    108.055      5.704      0.632      0.923
 O2   C4 #8      H3     6    1    5    0     108.035    108.577     -0.542      0.005      0.781
 O2   C4 #8      H4     6    1    5    0     110.516    108.577      1.939      0.063      0.781
 O2   C4 #8      H5     6    1    5    0     110.497    108.577      1.920      0.062      0.781
 H3   C4 #8      H4     5    1    5    0     108.446    108.836     -0.390      0.002      0.516
 H3   C4 #8      H5     5    1    5    0     108.443    108.836     -0.393      0.002      0.516
 H4   C4 #8      H5     5    1    5    0     110.812    108.836      1.976      0.044      0.516
 C2   C5 #9      O3    22    3    7    0     120.537    121.851     -1.314      0.042      1.093
 C2   C5 #9      N2    22    3   10    0     115.576    113.651      1.925      0.086      1.076
 O3   C5 #9      N2     7    3   10    0     123.885    127.152     -3.267      0.217      0.907
 C5   N2 #11     C6     3   10    1    0     121.151    119.600      1.551      0.043      0.821
 C5   N2 #11     H6     3   10   28    0     117.911    120.277     -2.366      0.072      0.575
 C6   N2 #11     H6     1   10   28    0     118.687    120.066     -1.379      0.023      0.552
 N2   C6 #12     H7    10    1    5    0     108.562    107.646      0.916      0.014      0.740
 N2   C6 #12     H8    10    1    5    0     110.389    107.646      2.743      0.120      0.740
 N2   C6 #12     H9    10    1    5    0     108.610    107.646      0.964      0.015      0.740
 H7   C6 #12     H8     5    1    5    0     110.006    108.836      1.170      0.015      0.516
 H7   C6 #12     H9     5    1    5    0     109.811    108.836      0.975      0.011      0.516
 H8   C6 #12     H9     5    1    5    0     109.439    108.836      0.603      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.3809


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  N1 #2      C1    12    8   22    0     108.948      1.509     -0.004     -0.007      0.500
 C1   N1 #2      CL1   22    8   12    0     108.948      1.509     -0.005     -0.006      0.300
 CL1  N1 #2      C2    12    8   22    0     115.207      7.768     -0.004     -0.036      0.500
 C2   N1 #2      CL1   22    8   12    0     115.207      7.768      0.027      0.160      0.300
 C1   N1 #2      C2    22    8   22    5      62.478      5.391     -0.005     -0.020      0.300
 C2   N1 #2      C1    22    8   22    5      62.478      5.391      0.027      0.111      0.300
 N1   C1 #3      C2     8   22   22    5      59.801     -1.706     -0.005      0.006      0.300
 C2   C1 #3      N1    22   22    8    5      59.801     -1.706      0.024     -0.031      0.300
 N1   C1 #3      H1     8   22    5    0     120.115      4.357     -0.005     -0.016      0.300
 H1   C1 #3      N1     5   22    8    0     120.115      4.357      0.003      0.003      0.100
 N1   C1 #3      H2     8   22    5    0     116.089      0.331     -0.005     -0.001      0.300
 H2   C1 #3      N1     5   22    8    0     116.089      0.331      0.002      0.000      0.100
 C2   C1 #3      H1    22   22    5    0     118.097      0.222      0.024      0.001      0.108
 H1   C1 #3      C2     5   22   22    0     118.097      0.222      0.003      0.000      0.181
 C2   C1 #3      H2    22   22    5    0     118.300      0.425      0.024      0.003      0.108
 H2   C1 #3      C2     5   22   22    0     118.300      0.425      0.002      0.000      0.181
 H1   C1 #3      H2     5   22    5    0     114.063     -0.875      0.003     -0.001      0.254
 H2   C1 #3      H1     5   22    5    0     114.063     -0.875      0.002     -0.001      0.254
 N1   C2 #4      C1     8   22   22    5      57.721     -3.786      0.027     -0.078      0.300
 C1   C2 #4      N1    22   22    8    5      57.721     -3.786      0.024     -0.069      0.300
 N1   C2 #4      C3     8   22    3    0     112.797      0.536      0.027      0.011      0.300
 C3   C2 #4      N1     3   22    8    0     112.797      0.536      0.020      0.008      0.300
 N1   C2 #4      C5     8   22    3    0     119.501      7.240      0.027      0.149      0.300
 C5   C2 #4      N1     3   22    8    0     119.501      7.240      0.024      0.128      0.300
 C1   C2 #4      C3    22   22    3    0     116.897     -2.355      0.024     -0.043      0.300
 C3   C2 #4      C1     3   22   22    0     116.897     -2.355      0.020     -0.035      0.300
 C1   C2 #4      C5    22   22    3    0     118.098     -1.154      0.024     -0.021      0.300
 C5   C2 #4      C1     3   22   22    0     118.098     -1.154      0.024     -0.020      0.300
 C3   C2 #4      C5     3   22    3    0     117.921     -5.056      0.020     -0.075      0.300
 C5   C2 #4      C3     3   22    3    0     117.921     -5.056      0.024     -0.090      0.300
 C2   C3 #5      O1    22    3    7    0     122.576      0.725      0.020      0.011      0.300
 O1   C3 #5      C2     7    3   22    0     122.576      0.725      0.002      0.001      0.300
 C2   C3 #5      O2    22    3    6    0     111.972      1.146      0.020      0.017      0.300
 O2   C3 #5      C2     6    3   22    0     111.972      1.146      0.010      0.008      0.300
 O1   C3 #5      O2     7    3    6    0     125.451      1.026      0.002      0.003      0.578
 O2   C3 #5      O1     6    3    7    0     125.451      1.026      0.010      0.012      0.494
 C3   O2 #7      C4     3    6    1    0     113.759      5.704      0.010      0.035      0.252
 C4   O2 #7      C3     1    6    3    0     113.759      5.704      0.010     -0.022     -0.153
 O2   C4 #8      H3     6    1    5    0     108.035     -0.542      0.010     -0.006      0.436
 H3   C4 #8      O2     5    1    6    0     108.035     -0.542      0.000      0.000      0.013
 O2   C4 #8      H4     6    1    5    0     110.516      1.939      0.010      0.021      0.436
 H4   C4 #8      O2     5    1    6    0     110.516      1.939      0.002      0.000      0.013
 O2   C4 #8      H5     6    1    5    0     110.497      1.920      0.010      0.021      0.436
 H5   C4 #8      O2     5    1    6    0     110.497      1.920      0.002      0.000      0.013
 H3   C4 #8      H4     5    1    5    0     108.446     -0.390      0.000      0.000      0.115
 H4   C4 #8      H3     5    1    5    0     108.446     -0.390      0.002      0.000      0.115
 H3   C4 #8      H5     5    1    5    0     108.443     -0.393      0.000      0.000      0.115
 H5   C4 #8      H3     5    1    5    0     108.443     -0.393      0.002      0.000      0.115
 H4   C4 #8      H5     5    1    5    0     110.812      1.976      0.002      0.001      0.115
 H5   C4 #8      H4     5    1    5    0     110.812      1.976      0.002      0.001      0.115
 C2   C5 #9      O3    22    3    7    0     120.537     -1.314      0.024     -0.023      0.300
 O3   C5 #9      C2     7    3   22    0     120.537     -1.314      0.004     -0.004      0.300
 C2   C5 #9      N2    22    3   10    0     115.576      1.925      0.024      0.034      0.300
 N2   C5 #9      C2    10    3   22    0     115.576      1.925      0.011      0.016      0.300
 O3   C5 #9      N2     7    3   10    0     123.885     -3.267      0.004     -0.023      0.771
 N2   C5 #9      O3    10    3    7    0     123.885     -3.267      0.011     -0.033      0.353
 C5   N2 #11     C6     3   10    1    0     121.151      1.551      0.011      0.015      0.340
 C6   N2 #11     C5     1   10    3    0     121.151      1.551      0.004      0.000     -0.021
 C5   N2 #11     H6     3   10   28    0     117.911     -2.366      0.011     -0.009      0.137
 H6   N2 #11     C5    28   10    3    0     117.911     -2.366     -0.001      0.000      0.066
 C6   N2 #11     H6     1   10   28    0     118.687     -1.379      0.004     -0.002      0.155
 H6   N2 #11     C6    28   10    1    0     118.687     -1.379     -0.001      0.000     -0.051
 N2   C6 #12     H7    10    1    5    0     108.562      0.916      0.004      0.002      0.261
 H7   C6 #12     N2     5    1   10    0     108.562      0.916     -0.001      0.000      0.043
 N2   C6 #12     H8    10    1    5    0     110.389      2.743      0.004      0.007      0.261
 H8   C6 #12     N2     5    1   10    0     110.389      2.743      0.000      0.000      0.043
 N2   C6 #12     H9    10    1    5    0     108.610      0.964      0.004      0.002      0.261
 H9   C6 #12     N2     5    1   10    0     108.610      0.964      0.000      0.000      0.043
 H7   C6 #12     H8     5    1    5    0     110.006      1.170     -0.001      0.000      0.115
 H8   C6 #12     H7     5    1    5    0     110.006      1.170      0.000      0.000      0.115
 H7   C6 #12     H9     5    1    5    0     109.811      0.975     -0.001      0.000      0.115
 H9   C6 #12     H7     5    1    5    0     109.811      0.975      0.000      0.000      0.115
 H8   C6 #12     H9     5    1    5    0     109.439      0.603      0.000      0.000      0.115
 H9   C6 #12     H8     5    1    5    0     109.439      0.603      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1187


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  N1   C1   C2 #4         12  8 22 22        56.877       0.000      0.000
 CL1  N1   C2   C1 #3         12  8 22 22       -61.103       0.000      0.000
 C1   N1   C2   CL1 #1        22  8 22 12        63.279       0.000      0.000
 C2   C3   O1   O2 #7         22  3  7  6        -0.281       0.000      0.130
 C2   C3   O2   O1 #6         22  3  6  7         0.255       0.000      0.130
 O1   C3   O2   C2 #4          7  3  6 22        -0.290       0.000      0.130
 C2   C5   O3   N2 #11        22  3  7 10        -0.429       0.001      0.130
 C2   C5   N2   O3 #10        22  3 10  7         0.409       0.000      0.130
 O3   C5   N2   C2 #4          7  3 10 22        -0.445       0.001      0.130
 C5   N2   C6   H6 #18         3 10  1 28        15.208      -0.101     -0.020
 C5   N2   H6   C6 #12         3 10 28  1       -14.717      -0.095     -0.020
 C6   N2   H6   C5 #9          1 10 28  3        14.827      -0.096     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2905


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  N1 #2      C1 #3      C2       12   8  22  22     0    -109.200     0.274   0.000   0.000   0.297
 CL1  N1 #2      C1 #3      H1       12   8  22   5     0      -2.199     0.296   0.000   0.000   0.297
 CL1  N1 #2      C1 #3      H2       12   8  22   5     0     141.787     0.210   0.000   0.000   0.297
 CL1  N1 #2      C2 #4      C1       12   8  22  22     0      99.173     0.217   0.000   0.000   0.297
 CL1  N1 #2      C2 #4      C3       12   8  22   3     0    -152.471     0.129   0.000   0.000   0.297
 CL1  N1 #2      C2 #4      C5       12   8  22   3     0      -7.247     0.286   0.000   0.000   0.297
 N1   C1 #3      C2 #4      C3        8  22  22   3     0    -101.155     0.183   0.000   0.000   0.236
 N1   C1 #3      C2 #4      C5        8  22  22   3     0     108.846     0.216   0.000   0.000   0.236
 N1   C2 #4      C1 #3      H1        8  22  22   5     0    -110.326     0.221   0.000   0.000   0.236
 N1   C2 #4      C1 #3      H2        8  22  22   5     0     105.339     0.203   0.000   0.000   0.236
 N1   C2 #4      C3 #5      O1        8  22   3   7     0    -107.892     0.723   0.000   0.400   0.400
 N1   C2 #4      C3 #5      O2        8  22   3   6     0      71.806     0.000   0.000   0.000   0.000
 N1   C2 #4      C5 #9      O3        8  22   3   7     0     109.260     0.726   0.000   0.400   0.400
 N1   C2 #4      C5 #9      N2        8  22   3  10     0     -71.215     0.000   0.000   0.000   0.000
 C1   N1 #2      C2 #4      C3       22   8  22   3     0     108.357     0.270   0.000   0.000   0.297
 C1   N1 #2      C2 #4      C5       22   8  22   3     0    -106.419     0.261   0.000   0.000   0.297
 C1   C2 #4      C3 #5      O1       22  22   3   7     0     -43.764     0.259   0.000   0.400   0.400
 C1   C2 #4      C3 #5      O2       22  22   3   6     0     135.934     0.000   0.000   0.000   0.000
 C1   C2 #4      C5 #9      O3       22  22   3   7     0      42.432     0.261   0.000   0.400   0.400
 C1   C2 #4      C5 #9      N2       22  22   3  10     0    -138.043     0.000   0.000   0.000   0.000
 C2   N1 #2      C1 #3      H1       22   8  22   5     0     107.001     0.264   0.000   0.000   0.297
 C2   N1 #2      C1 #3      H2       22   8  22   5     0    -109.013     0.273   0.000   0.000   0.297
 C2   C3 #5      O2 #7      C4       22   3   6   1     0    -179.450     0.001   0.000   5.500   0.000
 C2   C5 #9      N2 #11     C6       22   3  10   1     0     173.630     0.074   0.000   6.000   0.000
 C2   C5 #9      N2 #11     H6       22   3  10  28     0      10.898     0.214   0.000   6.000   0.000
 C3   C2 #4      C1 #3      H1        3  22  22   5     0     148.519     0.127   0.000   0.000   0.236
 C3   C2 #4      C1 #3      H2        3  22  22   5     0       4.184     0.233   0.000   0.000   0.236
 C3   C2 #4      C5 #9      O3        3  22   3   7     0    -107.259     0.722   0.000   0.400   0.400
 C3   C2 #4      C5 #9      N2        3  22   3  10     0      72.266     0.000   0.000   0.000   0.000
 C3   O2 #7      C4 #8      H3        3   6   1   5     0     179.852     0.000   0.572   0.000  -0.304
 C3   O2 #7      C4 #8      H4        3   6   1   5     0      61.354     0.423   0.572   0.000  -0.304
 C3   O2 #7      C4 #8      H5        3   6   1   5     0     -61.664     0.421   0.572   0.000  -0.304
 O1   C3 #5      C2 #4      C5        7   3  22   3     0     106.290     0.719   0.000   0.400   0.400
 O1   C3 #5      O2 #7      C4        7   3   6   1     0       0.237    -0.253   0.682   7.184  -0.935
 O2   C3 #5      C2 #4      C5        6   3  22   3     0     -74.013     0.000   0.000   0.000   0.000
 C5   C2 #4      C1 #3      H1        3  22  22   5     0      -1.480     0.236   0.000   0.000   0.236
 C5   C2 #4      C1 #3      H2        3  22  22   5     0    -145.815     0.144   0.000   0.000   0.236
 C5   N2 #11     C6 #12     H7        3  10   1   5     0     162.386     0.080  -2.099   1.363   0.021
 C5   N2 #11     C6 #12     H8        3  10   1   5     0      41.733    -1.224  -2.099   1.363   0.021
 C5   N2 #11     C6 #12     H9        3  10   1   5     0     -78.253     0.048  -2.099   1.363   0.021
 O3   C5 #9      N2 #11     C6        7   3  10   1     0      -6.863    -0.370  -0.319   6.294  -0.147
 O3   C5 #9      N2 #11     H6        7   3  10  28     0    -169.595     0.141   1.435   4.975  -0.454
 H6   N2 #11     C6 #12     H7       28  10   1   5     0     -35.013    -0.459  -0.616   0.000   0.274
 H6   N2 #11     C6 #12     H8       28  10   1   5     0    -155.665     0.070  -0.616   0.000   0.274
 H6   N2 #11     C6 #12     H9       28  10   1   5     0      84.348    -0.241  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     6.3787


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -14.585    12.052    31.230   -19.178   -28.971     2.334

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      CL1 #1      4.018   -0.137    0.145   -0.282   -2.248  4.038  0.136 
 O1 #6      N1 #2       3.346    0.020    0.330   -0.310   11.077  3.805  0.067 
 O1 #6      C1 #3       2.985    0.476    1.080   -0.603    1.965  3.776  0.066 
 O2 #7      CL1 #1      4.333   -0.095    0.030   -0.125    1.662  3.866  0.132 
 O2 #7      N1 #2       3.000    0.570    1.237   -0.667    9.305  3.827  0.069 
 O2 #7      C1 #3       3.623   -0.061    0.123   -0.183    1.225  3.799  0.067 
 C4 #8      N1 #2       4.292   -0.059    0.027   -0.086   -5.675  3.984  0.070 
 C4 #8      C2 #4       3.665   -0.045    0.180   -0.225    2.966  3.961  0.068 
 C4 #8      O1 #6       2.668    1.947    3.141   -1.194  -14.624  3.747  0.067 
 C5 #9      CL1 #1      2.986    2.549    4.473   -1.924   -2.636  4.038  0.136 
 C5 #9      O1 #6       3.410   -0.021    0.235   -0.255  -25.852  3.776  0.066 
 C5 #9      O2 #7       3.109    0.263    0.757   -0.494  -21.360  3.799  0.067 
 C5 #9      C4 #8       4.416   -0.050    0.016   -0.066   13.117  3.961  0.068 
 O3 #10     CL1 #1      3.664   -0.116    0.236   -0.352    2.599  3.845  0.128 
 O3 #10     N1 #2       3.429   -0.019    0.245   -0.264   10.812  3.805  0.067 
 O3 #10     C1 #3       2.971    0.514    1.135   -0.622    1.974  3.776  0.066 
 O3 #10     C3 #5       3.396   -0.016    0.246   -0.262  -29.660  3.776  0.066 
 O3 #10     O1 #6       3.957   -0.052    0.015   -0.067   26.928  3.493  0.076 
 N2 #11     CL1 #1      3.250    0.613    1.679   -1.066    3.747  3.995  0.139 
 N2 #11     N1 #2       3.180    0.404    1.002   -0.598   14.920  3.962  0.072 
 N2 #11     C1 #3       3.700   -0.056    0.153   -0.209    2.036  3.938  0.070 
 N2 #11     C3 #5       3.163    0.387    0.966   -0.579  -40.751  3.938  0.070 
 N2 #11     O1 #6       4.221   -0.047    0.013   -0.061   32.354  3.717  0.070 
 N2 #11     O2 #7       3.121    0.183    0.646   -0.463   32.873  3.742  0.071 
 N2 #11     C4 #8       4.394   -0.050    0.015   -0.065  -15.275  3.914  0.070 
 C6 #12     CL1 #1      4.152   -0.130    0.089   -0.219   -1.210  4.017  0.136 
 C6 #12     N1 #2       4.485   -0.049    0.015   -0.064   -5.823  3.984  0.070 
 C6 #12     C2 #4       3.777   -0.061    0.124   -0.185    3.085  3.961  0.068 
 C6 #12     C3 #5       4.537   -0.044    0.011   -0.056   15.641  3.961  0.068 
 C6 #12     O3 #10      2.820    0.990    1.829   -0.839  -14.845  3.747  0.067 
 H1 #13     CL1 #1      2.667    1.390    2.281   -0.891   -0.467  3.713  0.053 
 H1 #13     C3 #5       3.486   -0.026    0.046   -0.072    5.072  3.633  0.027 
 H1 #13     C5 #9       2.758    0.363    0.690   -0.327    5.587  3.633  0.027 
 H1 #13     O3 #10      2.752    0.081    0.307   -0.226   -6.755  3.280  0.036 
 H2 #14     CL1 #1      3.535   -0.047    0.098   -0.145   -0.354  3.713  0.053 
 H2 #14     C3 #5       2.735    0.407    0.753   -0.345    6.439  3.633  0.027 
 H2 #14     O1 #6       2.754    0.079    0.305   -0.225   -6.751  3.280  0.036 
 H2 #14     C5 #9       3.493   -0.026    0.045   -0.071    4.428  3.633  0.027 
 H3 #15     C3 #5       3.256   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H4 #16     C3 #5       2.638    0.641    1.076   -0.435    0.000  3.633  0.027 
 H4 #16     O1 #6       2.664    0.163    0.442   -0.279    0.000  3.280  0.036 
 H5 #17     C3 #5       2.640    0.635    1.068   -0.433    0.000  3.633  0.027 
 H5 #17     O1 #6       2.666    0.162    0.440   -0.278    0.000  3.280  0.036 
 H6 #18     C2 #4       2.546    0.344    0.696   -0.351    5.609  3.299  0.033 
 H6 #18     C3 #5       3.090   -0.026    0.075   -0.100   28.175  3.299  0.033 
 H7 #19     C5 #9       3.325   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H7 #19     H6 #18      2.351    0.043    0.172   -0.129    0.000  2.792  0.021 
 H8 #20     C5 #9       2.658    0.586    1.001   -0.415    0.000  3.633  0.027 
 H8 #20     O3 #10      2.595    0.260    0.591   -0.331    0.000  3.280  0.036 
 H9 #21     CL1 #1      3.833   -0.050    0.035   -0.085    0.000  3.713  0.053 
 H9 #21     C5 #9       2.869    0.202    0.456   -0.254    0.000  3.633  0.027 
 H9 #21     O3 #10      3.094   -0.030    0.076   -0.106    0.000  3.280  0.036 
 H9 #21     H6 #18      2.619   -0.017    0.047   -0.064    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KITREK

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C1 #2        37    N2 #3        38    C2 #4        63
 C3 #5        64    C4 #6        37    N3 #7        40    N4 #8        66
 C5 #9        63    N5 #10       39    C6 #11        1    C7 #12        1
 O1 #13        6    C8 #14        1    P1 #15       25    O2 #16       32
 O3 #17       32    O4 #18        6    H1 #19       36    H2 #20        5
 H3 #21       28    H4 #22       28    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C1 #2       CB     N2 #3       NPYD   C2 #4       C5A 
 C3 #5       C5B    C4 #6       CB     N3 #7       NC=N   N4 #8       N5B 
 C5 #9       C5A    N5 #10      NPYL   C6 #11      CR     C7 #12      CR  
 O1 #13      OR     C8 #14      CR     P1 #15      PO3    O2 #16      O2P 
 O3 #17      O2P    O4 #18      OPO2   H1 #19      HPD+   H2 #20      HC  
 H3 #21      HNCN   H4 #22      HNCN   H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HOP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C1 #2      0.521    N2 #3     -0.567    C2 #4      0.105
 C3 #5      0.227    C4 #6      0.461    N3 #7     -0.900    N4 #8     -0.565
 C5 #9      0.037    N5 #10     0.048    C6 #11     0.256    C7 #12     0.280
 O1 #13    -0.560    C8 #14     0.280    P1 #15     1.171    O2 #16    -0.950
 O3 #17    -0.950    O4 #18    -0.771    H1 #19     0.457    H2 #20     0.150
 H3 #21     0.400    H4 #22     0.400    H5 #23     0.150    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    N4 #8      0.000
 C5 #9      0.000    N5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 O1 #13     0.000    C8 #14     0.000    P1 #15     0.000    O2 #16    -0.500
 O3 #17    -0.500    O4 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -81.64657
 
 Bond Stretching          2.10297
 Angle Bending           13.20295
 Out-of-Plane Bending     3.40570
 Stretch-Bend             1.53433
 Bond Torsion
     Rotatable Bonds     -7.43860
     Ring Bonds          21.75557
     Total Torsion       14.31696
 Nonbonded
     vdW Repulsion       75.03727
     vdW Attraction     -40.70817
     Net vdW             34.32910
 Electrostatic         -150.53858
 
     RMS gradient =  2.58E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         58   37     0      1.332    1.326    0.006     0.022     7.432
 N1 #1      C4 #6         58   37     0      1.334    1.326    0.008     0.033     7.432
 N1 #1      H1 #19        58   36     0      1.041    1.019    0.022     0.217     6.610
 C1 #2      N2 #3         37   38     0      1.342    1.333    0.009     0.034     5.737
 C1 #2      H2 #20        37    5     0      1.085    1.084    0.001     0.001     5.306
 N2 #3      C2 #4         38   63     0      1.342    1.330    0.012     0.077     7.299
 C2 #4      C3 #5         63   64     0      1.387    1.377    0.010     0.051     7.118
 C2 #4      N5 #10        63   39     0      1.371    1.364    0.007     0.022     6.301
 C3 #5      C4 #6         64   37     0      1.403    1.379    0.024     0.253     6.161
 C3 #5      N4 #8         64   66     0      1.381    1.369    0.012     0.047     4.456
 C4 #6      N3 #7         37   40     0      1.397    1.398   -0.001     0.000     6.168
 N3 #7      H3 #21        40   28     0      1.018    1.018    0.000     0.000     6.576
 N3 #7      H4 #22        40   28     0      1.021    1.018    0.003     0.004     6.576
 N4 #8      C5 #9         66   63     0      1.319    1.313    0.006     0.024     8.326
 C5 #9      N5 #10        63   39     0      1.371    1.364    0.007     0.024     6.301
 C5 #9      H5 #23        63    5     0      1.083    1.080    0.003     0.004     5.531
 N5 #10     C6 #11        39    1     0      1.459    1.445    0.014     0.083     6.114
 C6 #11     C7 #12         1    1     0      1.549    1.508    0.041     0.470     4.258
 C6 #11     H6 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #11     H7 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     O1 #13         1    6     0      1.435    1.418    0.017     0.102     5.047
 C7 #12     H8 #26         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #12     H9 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 O1 #13     C8 #14         6    1     0      1.442    1.418    0.024     0.197     5.047
 C8 #14     P1 #15         1   25     0      1.841    1.810    0.031     0.189     2.980
 C8 #14     H10 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #14     H11 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 P1 #15     O2 #16        25   32     0      1.522    1.510    0.012     0.085     8.296
 P1 #15     O3 #17        25   32     0      1.498    1.510   -0.012     0.087     8.296
 P1 #15     O4 #18        25    6     0      1.617    1.630   -0.013     0.064     5.243
 O4 #18     H12 #30        6   24     0      0.978    0.981   -0.003     0.005     7.403

      TOTAL BOND STRAIN ENERGY =     2.1030


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   58   37    0     125.307    122.710      2.597      0.145      0.996
 C1   N1 #1      H1    37   58   36    0     113.403    118.713     -5.310      0.417      0.650
 C4   N1 #1      H1    37   58   36    0     116.402    118.713     -2.311      0.077      0.650
 N1   C1 #2      N2    58   37   38    0     125.517    128.362     -2.845      0.177      0.979
 N1   C1 #2      H2    58   37    5    0     116.224    113.316      2.908      0.127      0.699
 N2   C1 #2      H2    38   37    5    0     117.402    115.588      1.814      0.049      0.693
 C1   N2 #3      C2    37   38   63    0     108.595    110.181     -1.586      0.069      1.230
 N2   C2 #4      C3    38   63   64    0     128.025    126.513      1.512      0.045      0.910
 N2   C2 #4      N5    38   63   39    0     126.599    124.814      1.785      0.071      1.022
 C3   C2 #4      N5    64   63   39    0     102.925    107.255     -4.330      0.344      0.813
 C2   C3 #5      C4    63   64   37    0     118.025    117.966      0.059      0.000      0.906
 C2   C3 #5      N4    63   64   66    0     110.206    111.621     -1.415      0.046      1.038
 C4   C3 #5      N4    37   64   66    0     131.151    130.337      0.814      0.012      0.845
 N1   C4 #6      C3    58   37   64    0     111.899    106.250      5.649      0.867      1.291
 N1   C4 #6      N3    58   37   40    0     121.326    119.417      1.909      0.087      1.103
 C3   C4 #6      N3    64   37   40    0     125.370    123.541      1.829      0.067      0.931
 C4   N3 #7      H3    37   40   28    0     112.945    110.288      2.657      0.101      0.662
 C4   N3 #7      H4    37   40   28    0     110.265    110.288     -0.023      0.000      0.662
 H3   N3 #7      H4    28   40   28    0     112.507    109.160      3.347      0.134      0.560
 C3   N4 #8      C5    64   66   63    0     104.343    103.779      0.564      0.008      1.206
 N4   C5 #9      N5    66   63   39    0     111.158    110.865      0.293      0.002      1.012
 N4   C5 #9      H5    66   63    5    0     125.641    125.134      0.507      0.004      0.643
 N5   C5 #9      H5    39   63    5    0     122.910    121.127      1.783      0.042      0.617
 C2   N5 #10     C5    63   39   63    0     107.192    109.599     -2.407      0.149      1.152
 C2   N5 #10     C6    63   39    1    0     122.292    123.380     -1.088      0.022      0.854
 C5   N5 #10     C6    63   39    1    0     125.241    123.380      1.861      0.064      0.854
 N5   C6 #11     C7    39    1    1    0     111.357    109.170      2.187      0.096      0.927
 N5   C6 #11     H6    39    1    5    0     107.189    106.299      0.890      0.014      0.811
 N5   C6 #11     H7    39    1    5    0     107.114    106.299      0.815      0.012      0.811
 C7   C6 #11     H6     1    1    5    0     110.524    110.549     -0.025      0.000      0.636
 C7   C6 #11     H7     1    1    5    0     111.449    110.549      0.900      0.011      0.636
 H6   C6 #11     H7     5    1    5    0     109.045    108.836      0.210      0.000      0.516
 C6   C7 #12     O1     1    1    6    0     111.036    108.133      2.903      0.180      0.992
 C6   C7 #12     H8     1    1    5    0     108.697    110.549     -1.852      0.048      0.636
 C6   C7 #12     H9     1    1    5    0     110.439    110.549     -0.110      0.000      0.636
 O1   C7 #12     H8     6    1    5    0     108.027    108.577     -0.550      0.005      0.781
 O1   C7 #12     H9     6    1    5    0     109.884    108.577      1.307      0.029      0.781
 H8   C7 #12     H9     5    1    5    0     108.684    108.836     -0.152      0.000      0.516
 C7   O1 #13     C8     1    6    1    0     113.454    106.926      6.528      1.067      1.197
 O1   C8 #14     P1     6    1   25    0     111.342    103.598      7.744      1.456      1.171
 O1   C8 #14     H10    6    1    5    0     111.497    108.577      2.920      0.143      0.781
 O1   C8 #14     H11    6    1    5    0     107.648    108.577     -0.929      0.015      0.781
 P1   C8 #14     H10   25    1    5    0     110.149    109.486      0.663      0.005      0.487
 P1   C8 #14     H11   25    1    5    0     107.316    109.486     -2.170      0.051      0.487
 H10  C8 #14     H11    5    1    5    0     108.732    108.836     -0.104      0.000      0.516
 C8   P1 #15     O2     1   25   32    0     114.132    107.891      6.241      0.968      1.186
 C8   P1 #15     O3     1   25   32    0     110.867    107.891      2.976      0.225      1.186
 C8   P1 #15     O4     1   25    6    0     101.217     98.288      2.929      0.257      1.394
 O2   P1 #15     O3    32   25   32    0     120.060    122.857     -2.797      0.218      1.248
 O2   P1 #15     O4    32   25    6    0     104.852    109.688     -4.836      0.796      1.501
 O3   P1 #15     O4    32   25    6    0     102.943    109.688     -6.745      1.567      1.501
 P1   O4 #18     H12   25    6   24    0     104.421    118.533    -14.112      2.911      0.607

     TOTAL ANGLE STRAIN ENERGY =    13.2029


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   58   37    0     125.307      2.597      0.006      0.013      0.300
 C4   N1 #1      C1    37   58   37    0     125.307      2.597      0.008      0.015      0.300
 C1   N1 #1      H1    37   58   36    0     113.403     -5.310      0.006     -0.026      0.300
 H1   N1 #1      C1    36   58   37    0     113.403     -5.310      0.022     -0.029      0.100
 C4   N1 #1      H1    37   58   36    0     116.402     -2.311      0.008     -0.014      0.300
 H1   N1 #1      C4    36   58   37    0     116.402     -2.311      0.022     -0.013      0.100
 N1   C1 #2      N2    58   37   38    0     125.517     -2.845      0.006     -0.014      0.300
 N2   C1 #2      N1    38   37   58    0     125.517     -2.845      0.009     -0.020      0.300
 N1   C1 #2      H2    58   37    5    0     116.224      2.908      0.006      0.014      0.300
 H2   C1 #2      N1     5   37   58    0     116.224      2.908      0.001      0.001      0.100
 N2   C1 #2      H2    38   37    5    0     117.402      1.814      0.009      0.016      0.389
 H2   C1 #2      N2     5   37   38    0     117.402      1.814      0.001      0.001      0.267
 C1   N2 #3      C2    37   38   63    0     108.595     -1.586      0.009     -0.011      0.300
 C2   N2 #3      C1    63   38   37    0     108.595     -1.586      0.012     -0.015      0.300
 N2   C2 #4      C3    38   63   64    0     128.025      1.512      0.012      0.014      0.300
 C3   C2 #4      N2    64   63   38    0     128.025      1.512      0.010      0.012      0.300
 N2   C2 #4      N5    38   63   39    0     126.599      1.785      0.012      0.016      0.300
 N5   C2 #4      N2    39   63   38    0     126.599      1.785      0.007      0.009      0.300
 C3   C2 #4      N5    64   63   39    0     102.925     -4.330      0.010     -0.045      0.409
 N5   C2 #4      C3    39   63   64    0     102.925     -4.330      0.007     -0.032      0.422
 C2   C3 #5      C4    63   64   37    0     118.025      0.059      0.010      0.000      0.299
 C4   C3 #5      C2    37   64   63    0     118.025      0.059      0.024      0.000      0.059
 C2   C3 #5      N4    63   64   66    0     110.206     -1.415      0.010     -0.006      0.171
 N4   C3 #5      C2    66   64   63    0     110.206     -1.415      0.012     -0.003      0.078
 C4   C3 #5      N4    37   64   66    0     131.151      0.814      0.024      0.015      0.300
 N4   C3 #5      C4    66   64   37    0     131.151      0.814      0.012      0.008      0.300
 N1   C4 #6      C3    58   37   64    0     111.899      5.649      0.008      0.033      0.300
 C3   C4 #6      N1    64   37   58    0     111.899      5.649      0.024      0.104      0.300
 N1   C4 #6      N3    58   37   40    0     121.326      1.909      0.008      0.011      0.300
 N3   C4 #6      N1    40   37   58    0     121.326      1.909     -0.001     -0.001      0.300
 C3   C4 #6      N3    64   37   40    0     125.370      1.829      0.024      0.034      0.300
 N3   C4 #6      C3    40   37   64    0     125.370      1.829     -0.001     -0.001      0.300
 C4   N3 #7      H3    37   40   28    0     112.945      2.657     -0.001     -0.002      0.423
 H3   N3 #7      C4    28   40   37    0     112.945      2.657      0.000      0.000      0.186
 C4   N3 #7      H4    37   40   28    0     110.265     -0.023     -0.001      0.000      0.423
 H4   N3 #7      C4    28   40   37    0     110.265     -0.023      0.003      0.000      0.186
 H3   N3 #7      H4    28   40   28    0     112.507      3.347      0.000      0.000      0.094
 H4   N3 #7      H3    28   40   28    0     112.507      3.347      0.003      0.002      0.094
 C3   N4 #8      C5    64   66   63    0     104.343      0.564      0.012     -0.003     -0.173
 C5   N4 #8      C3    63   66   64    0     104.343      0.564      0.006      0.002      0.213
 N4   C5 #9      N5    66   63   39    0     111.158      0.293      0.006      0.002      0.525
 N5   C5 #9      N4    39   63   66    0     111.158      0.293      0.007      0.002      0.436
 N4   C5 #9      H5    66   63    5    0     125.641      0.507      0.006      0.004      0.464
 H5   C5 #9      N4     5   63   66    0     125.641      0.507      0.003      0.000      0.110
 N5   C5 #9      H5    39   63    5    0     122.910      1.783      0.007      0.022      0.654
 H5   C5 #9      N5     5   63   39    0     122.910      1.783      0.003      0.000      0.009
 C2   N5 #10     C5    63   39   63    0     107.192     -2.407      0.007     -0.020      0.469
 C5   N5 #10     C2    63   39   63    0     107.192     -2.407      0.007     -0.021      0.469
 C2   N5 #10     C6    63   39    1    0     122.292     -1.088      0.007     -0.009      0.500
 C6   N5 #10     C2     1   39   63    0     122.292     -1.088      0.014     -0.012      0.313
 C5   N5 #10     C6    63   39    1    0     125.241      1.861      0.007      0.017      0.500
 C6   N5 #10     C5     1   39   63    0     125.241      1.861      0.014      0.020      0.313
 N5   C6 #11     C7    39    1    1    0     111.357      2.187      0.014      0.046      0.595
 C7   C6 #11     N5     1    1   39    0     111.357      2.187      0.041      0.032      0.144
 N5   C6 #11     H6    39    1    5    0     107.189      0.890      0.014      0.019      0.607
 H6   C6 #11     N5     5    1   39    0     107.189      0.890      0.002      0.000      0.092
 N5   C6 #11     H7    39    1    5    0     107.114      0.815      0.014      0.017      0.607
 H7   C6 #11     N5     5    1   39    0     107.114      0.815      0.002      0.000      0.092
 C7   C6 #11     H6     1    1    5    0     110.524     -0.025      0.041     -0.001      0.227
 H6   C6 #11     C7     5    1    1    0     110.524     -0.025      0.002      0.000      0.070
 C7   C6 #11     H7     1    1    5    0     111.449      0.900      0.041      0.021      0.227
 H7   C6 #11     C7     5    1    1    0     111.449      0.900      0.002      0.000      0.070
 H6   C6 #11     H7     5    1    5    0     109.045      0.210      0.002      0.000      0.115
 H7   C6 #11     H6     5    1    5    0     109.045      0.210      0.002      0.000      0.115
 C6   C7 #12     O1     1    1    6    0     111.036      2.903      0.041      0.051      0.173
 O1   C7 #12     C6     6    1    1    0     111.036      2.903      0.017      0.052      0.417
 C6   C7 #12     H8     1    1    5    0     108.697     -1.852      0.041     -0.043      0.227
 H8   C7 #12     C6     5    1    1    0     108.697     -1.852      0.003     -0.001      0.070
 C6   C7 #12     H9     1    1    5    0     110.439     -0.110      0.041     -0.003      0.227
 H9   C7 #12     C6     5    1    1    0     110.439     -0.110      0.002      0.000      0.070
 O1   C7 #12     H8     6    1    5    0     108.027     -0.550      0.017     -0.010      0.436
 H8   C7 #12     O1     5    1    6    0     108.027     -0.550      0.003      0.000      0.013
 O1   C7 #12     H9     6    1    5    0     109.884      1.307      0.017      0.024      0.436
 H9   C7 #12     O1     5    1    6    0     109.884      1.307      0.002      0.000      0.013
 H8   C7 #12     H9     5    1    5    0     108.684     -0.152      0.003      0.000      0.115
 H9   C7 #12     H8     5    1    5    0     108.684     -0.152      0.002      0.000      0.115
 C7   O1 #13     C8     1    6    1    0     113.454      6.528      0.017      0.086      0.309
 C8   O1 #13     C7     1    6    1    0     113.454      6.528      0.024      0.121      0.309
 O1   C8 #14     P1     6    1   25    0     111.342      7.744      0.024      0.139      0.300
 P1   C8 #14     O1    25    1    6    0     111.342      7.744      0.031      0.298      0.500
 O1   C8 #14     H10    6    1    5    0     111.497      2.920      0.024      0.076      0.436
 H10  C8 #14     O1     5    1    6    0     111.497      2.920      0.002      0.000      0.013
 O1   C8 #14     H11    6    1    5    0     107.648     -0.929      0.024     -0.024      0.436
 H11  C8 #14     O1     5    1    6    0     107.648     -0.929      0.001      0.000      0.013
 P1   C8 #14     H10   25    1    5    0     110.149      0.663      0.031      0.018      0.350
 H10  C8 #14     P1     5    1   25    0     110.149      0.663      0.002      0.000      0.050
 P1   C8 #14     H11   25    1    5    0     107.316     -2.170      0.031     -0.058      0.350
 H11  C8 #14     P1     5    1   25    0     107.316     -2.170      0.001      0.000      0.050
 H10  C8 #14     H11    5    1    5    0     108.732     -0.104      0.002      0.000      0.115
 H11  C8 #14     H10    5    1    5    0     108.732     -0.104      0.001      0.000      0.115
 C8   P1 #15     O2     1   25   32    0     114.132      6.241      0.031      0.144      0.300
 O2   P1 #15     C8    32   25    1    0     114.132      6.241      0.012      0.057      0.300
 C8   P1 #15     O3     1   25   32    0     110.867      2.976      0.031      0.069      0.300
 O3   P1 #15     C8    32   25    1    0     110.867      2.976     -0.012     -0.027      0.300
 C8   P1 #15     O4     1   25    6    0     101.217      2.929      0.031      0.068      0.300
 O4   P1 #15     C8     6   25    1    0     101.217      2.929     -0.013     -0.028      0.300
 O2   P1 #15     O3    32   25   32    0     120.060     -2.797      0.012     -0.025      0.300
 O3   P1 #15     O2    32   25   32    0     120.060     -2.797     -0.012      0.025      0.300
 O2   P1 #15     O4    32   25    6    0     104.852     -4.836      0.012     -0.044      0.300
 O4   P1 #15     O2     6   25   32    0     104.852     -4.836     -0.013      0.047      0.300
 O3   P1 #15     O4    32   25    6    0     102.943     -6.745     -0.012      0.061      0.300
 O4   P1 #15     O3     6   25   32    0     102.943     -6.745     -0.013      0.066      0.300
 P1   O4 #18     H12   25    6   24    0     104.421    -14.112     -0.013      0.160      0.350
 H12  O4 #18     P1    24    6   25    0     104.421    -14.112     -0.003      0.005      0.050

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5343


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H1 #19        37 58 37 36       -23.549       0.304      0.025
 C1   N1   H1   C4 #6         37 58 36 37        20.810       0.237      0.025
 C4   N1   H1   C1 #2         37 58 36 37       -21.347       0.250      0.025
 N1   C1   N2   H2 #20        58 37 38  5         9.789       0.074      0.035
 N1   C1   H2   N2 #3         58 37  5 38        -8.874       0.060      0.035
 N2   C1   H2   N1 #1         38 37  5 58         8.967       0.062      0.035
 N2   C2   C3   N5 #10        38 63 64 39        16.618       0.303      0.050
 N2   C2   N5   C3 #5         38 63 39 64       -16.297       0.291      0.050
 C3   C2   N5   N2 #3         64 63 39 38        13.365       0.196      0.050
 C2   C3   C4   N4 #8         63 64 37 66         7.517       0.050      0.040
 C2   C3   N4   C4 #6         63 64 66 37        -7.069       0.044      0.040
 C4   C3   N4   C2 #4         37 64 66 63         8.822       0.068      0.040
 N1   C4   C3   N3 #7         58 37 64 40       -10.944       0.092      0.035
 N1   C4   N3   C3 #5         58 37 40 64        11.901       0.109      0.035
 C3   C4   N3   N1 #1         64 37 40 58       -12.476       0.119      0.035
 C4   N3   H3   H4 #22        37 40 28 28        48.668       0.208      0.004
 C4   N3   H4   H3 #21        37 40 28 28       -47.486       0.198      0.004
 H3   N3   H4   C4 #6         28 40 28 37        48.460       0.206      0.004
 N4   C5   N5   H5 #23        66 63 39  5        -4.929       0.036      0.068
 N4   C5   H5   N5 #10        66 63  5 39         5.658       0.048      0.068
 N5   C5   H5   N4 #8         39 63  5 66        -5.477       0.045      0.068
 C2   N5   C5   C6 #11        63 39 63  1        20.512       0.111      0.012
 C2   N5   C6   C5 #9         63 39  1 63       -23.328       0.143      0.012
 C5   N5   C6   C2 #4         63 39  1 63        24.196       0.154      0.012

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     3.4057


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       58  37  38  63     0      -6.487     0.089   0.000   7.000   0.000
 N1   C4 #6      C3 #5      C2       58  37  64  63     0      -4.605     0.045   0.000   7.000   0.000
 N1   C4 #6      C3 #5      N4       58  37  64  66     0     165.389     0.445   0.000   7.000   0.000
 N1   C4 #6      N3 #7      H3       58  37  40  28     0     -30.817     1.050   0.000   4.000   0.000
 N1   C4 #6      N3 #7      H4       58  37  40  28     0    -157.645     0.579   0.000   4.000   0.000
 C1   N1 #1      C4 #6      C3       37  58  37  64     0      13.759     0.339   0.000   6.000   0.000
 C1   N1 #1      C4 #6      N3       37  58  37  40     0    -179.082     0.002   0.000   6.000   0.000
 C1   N2 #3      C2 #4      C3       37  38  63  64     0      16.131     0.540   0.000   7.000   0.000
 C1   N2 #3      C2 #4      N5       37  38  63  39     0    -143.000     2.535   0.000   7.000   0.000
 N2   C1 #2      N1 #1      C4       38  37  58  37     0      -8.571     0.133   0.000   6.000   0.000
 N2   C1 #2      N1 #1      H1       38  37  58  36     0     145.621     1.913   0.000   6.000   0.000
 N2   C2 #4      C3 #5      C4       38  63  64  37     0     -11.175     0.263   0.000   7.000   0.000
 N2   C2 #4      C3 #5      N4       38  63  64  66     0     176.839     0.021   0.000   7.000   0.000
 N2   C2 #4      N5 #10     C5       38  63  39  63     0    -177.586     0.007   0.000   4.000   0.000
 N2   C2 #4      N5 #10     C6       38  63  39   1     0      26.902     0.819   0.000   4.000   0.000
 C2   N2 #3      C1 #2      H2       63  38  37   5     0     162.473     0.635   0.000   7.000   0.000
 C2   C3 #5      C4 #6      N3       63  64  37  40     0    -171.142     0.166   0.000   7.000   0.000
 C2   C3 #5      N4 #8      C5       63  64  66  63     0      13.159     0.363   0.000   7.000   0.000
 C2   N5 #10     C5 #9      N4       63  39  63  66     0     -12.288     0.181   0.000   4.000   0.000
 C2   N5 #10     C5 #9      H5       63  39  63   5     0     173.586     0.050   0.000   4.000   0.000
 C2   N5 #10     C6 #11     C7       63  39   1   1     0      66.002    -0.068   0.000  -0.080  -0.056
 C2   N5 #10     C6 #11     H6       63  39   1   5     0    -173.000    -0.004   0.000   0.000  -0.113
 C2   N5 #10     C6 #11     H7       63  39   1   5     0     -56.086    -0.001   0.000   0.000  -0.113
 C3   C2 #4      N5 #10     C5       64  63  39  63     0      19.147     0.430   0.000   4.000   0.000
 C3   C2 #4      N5 #10     C6       64  63  39   1     0    -136.364     1.905   0.000   4.000   0.000
 C3   C4 #6      N1 #1      H1       64  37  58  36     0    -139.750     2.505   0.000   6.000   0.000
 C3   C4 #6      N3 #7      H3       64  37  40  28     0     134.535     2.032   0.000   4.000   0.000
 C3   C4 #6      N3 #7      H4       64  37  40  28     0       7.707     0.072   0.000   4.000   0.000
 C3   N4 #8      C5 #9      N5       64  66  63  39     0      -0.477     0.000   0.000   7.000   0.000
 C3   N4 #8      C5 #9      H5       64  66  63   5     0     173.455     0.091   0.000   7.000   0.000
 C4   N1 #1      C1 #2      H2       37  58  37   5     0    -177.647     0.010   0.000   6.000   0.000
 C4   C3 #5      C2 #4      N5       37  64  63  39     0     151.762     1.567   0.000   7.000   0.000
 C4   C3 #5      N4 #8      C5       37  64  66  63     0    -157.435     1.031   0.000   7.000   0.000
 N3   C4 #6      N1 #1      H1       40  37  58  36     0      27.409     1.271   0.000   6.000   0.000
 N3   C4 #6      C3 #5      N4       40  37  64  66     0      -1.147     0.003   0.000   7.000   0.000
 N4   C3 #5      C2 #4      N5       66  64  63  39     0     -20.225     0.837   0.000   7.000   0.000
 N4   C5 #9      N5 #10     C6       66  63  39   1     0     142.306     1.495   0.000   4.000   0.000
 C5   N5 #10     C6 #11     C7       63  39   1   1     0     -84.995    -0.100   0.000  -0.080  -0.056
 C5   N5 #10     C6 #11     H6       63  39   1   5     0      36.003    -0.039   0.000   0.000  -0.113
 C5   N5 #10     C6 #11     H7       63  39   1   5     0     152.917    -0.048   0.000   0.000  -0.113
 N5   C6 #11     C7 #12     O1       39   1   1   6     0     -70.637     0.023   0.000   0.000   0.300
 N5   C6 #11     C7 #12     H8       39   1   1   5     0     170.665     0.016   0.000   0.000   0.278
 N5   C6 #11     C7 #12     H9       39   1   1   5     0      51.518     0.013   0.000   0.000   0.278
 C6   N5 #10     C5 #9      H5        1  39  63   5     0     -31.820     1.112   0.000   4.000   0.000
 C6   C7 #12     O1 #13     C8        1   1   6   1     0     174.246     0.023  -0.681   0.755   0.755
 C7   O1 #13     C8 #14     P1        1   6   1  25     0    -104.111     0.167   0.000   0.000   0.200
 C7   O1 #13     C8 #14     H10       1   6   1   5     0      19.349     1.026   0.571   0.319   0.570
 C7   O1 #13     C8 #14     H11       1   6   1   5     0     138.525     0.658   0.571   0.319   0.570
 O1   C7 #12     C6 #11     H6        6   1   1   5     0     170.337     0.043  -0.654   1.072   0.279
 O1   C7 #12     C6 #11     H7        6   1   1   5     0      48.908     0.090  -0.654   1.072   0.279
 O1   C8 #14     P1 #15     O2        6   1  25  32     0     -54.564     0.006   0.000   0.000   0.300
 O1   C8 #14     P1 #15     O3        6   1  25  32     0     166.133     0.038   0.000   0.000   0.300
 O1   C8 #14     P1 #15     O4        6   1  25   6     0      57.471     0.001   0.000   0.000   0.300
 C8   O1 #13     C7 #12     H8        1   6   1   5     0     -66.653     0.685   0.571   0.319   0.570
 C8   O1 #13     C7 #12     H9        1   6   1   5     0      51.769     0.685   0.571   0.319   0.570
 C8   P1 #15     O4 #18     H12       1  25   6  24     0     145.658     0.398   0.000   0.000   0.650
 O2   P1 #15     C8 #14     H10      32  25   1   5     0    -178.789     0.000   0.000  -0.130   0.214
 O2   P1 #15     C8 #14     H11      32  25   1   5     0      63.001    -0.102   0.000  -0.130   0.214
 O2   P1 #15     O4 #18     H12      32  25   6  24     0     -95.408    -5.785  -5.891  -3.332   0.290
 O3   P1 #15     C8 #14     H10      32  25   1   5     0      41.908    -0.013   0.000  -0.130   0.214
 O3   P1 #15     C8 #14     H11      32  25   1   5     0     -76.302    -0.086   0.000  -0.130   0.214
 O3   P1 #15     O4 #18     H12      32  25   6  24     0      30.938    -6.215  -5.891  -3.332   0.290
 O4   P1 #15     C8 #14     H10       6  25   1   5     0     -66.753     0.015   0.000   0.000   0.495
 O4   P1 #15     C8 #14     H11       6  25   1   5     0     175.036     0.008   0.000   0.000   0.495
 H1   N1 #1      C1 #2      H2       36  58  37   5     0     -23.454     0.950   0.000   6.000   0.000
 H6   C6 #11     C7 #12     H8        5   1   1   5     0      51.639    -0.607   0.284  -1.386   0.314
 H6   C6 #11     C7 #12     H9        5   1   1   5     0     -67.508    -0.975   0.284  -1.386   0.314
 H7   C6 #11     C7 #12     H8        5   1   1   5     0     -69.789    -1.009   0.284  -1.386   0.314
 H7   C6 #11     C7 #12     H9        5   1   1   5     0     171.064    -0.015   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    14.3170


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -123.648    34.329    75.037   -40.708  -150.539    -7.439

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.555    5.277    7.487   -2.209   -1.804  3.975  0.064 
 C3 #5      C1 #2       2.652    6.431    9.014   -2.582   10.913  4.193  0.068 
 C4 #6      N2 #3       2.888    1.611    2.677   -1.066  -22.160  3.995  0.065 
 N3 #7      C1 #2       3.635   -0.012    0.265   -0.277  -31.689  4.055  0.068 
 N3 #7      N2 #3       4.282   -0.051    0.016   -0.067   39.119  3.816  0.072 
 N3 #7      C2 #4       3.709   -0.035    0.207   -0.243   -6.285  4.055  0.068 
 N4 #8      N1 #1       3.606   -0.072    0.084   -0.156    6.894  3.650  0.072 
 N4 #8      C1 #2       3.999   -0.062    0.055   -0.117  -24.154  3.955  0.063 
 N4 #8      N2 #3       3.574   -0.070    0.104   -0.174   22.025  3.680  0.072 
 N4 #8      N3 #7       3.123    0.209    0.684   -0.476   39.935  3.767  0.070 
 C5 #9      N1 #1       4.274   -0.055    0.025   -0.080   -0.502  3.975  0.064 
 C5 #9      C1 #2       4.300   -0.066    0.049   -0.115    1.452  4.193  0.068 
 C5 #9      N2 #3       3.512    0.020    0.322   -0.302   -1.447  3.995  0.065 
 C5 #9      C4 #6       3.489    0.186    0.634   -0.448    1.184  4.193  0.068 
 C5 #9      N3 #7       4.303   -0.061    0.032   -0.092   -2.506  4.055  0.068 
 N5 #10     N1 #1       3.785   -0.070    0.086   -0.155   -0.738  3.846  0.070 
 N5 #10     C1 #2       3.430    0.161    0.598   -0.437    1.775  4.095  0.069 
 N5 #10     C4 #6       3.431    0.159    0.594   -0.435    1.570  4.095  0.069 
 N5 #10     N3 #7       4.568   -0.044    0.010   -0.054   -3.081  3.938  0.072 
 C6 #11     C1 #2       4.037   -0.066    0.075   -0.141   10.820  4.075  0.067 
 C6 #11     N2 #3       3.003    0.599    1.281   -0.682  -11.822  3.843  0.069 
 C6 #11     C3 #5       3.438    0.129    0.531   -0.402    4.147  4.075  0.067 
 C6 #11     C4 #6       4.532   -0.050    0.017   -0.066    8.540  4.075  0.067 
 C6 #11     N4 #8       3.534   -0.049    0.165   -0.215  -10.041  3.795  0.067 
 C7 #12     C1 #2       4.069   -0.067    0.068   -0.134   11.761  4.075  0.067 
 C7 #12     N2 #3       3.462   -0.019    0.253   -0.272  -15.012  3.843  0.069 
 C7 #12     C2 #4       3.107    0.828    1.598   -0.770    2.328  4.075  0.067 
 C7 #12     C3 #5       3.781   -0.046    0.171   -0.217    5.514  4.075  0.067 
 C7 #12     C4 #6       4.530   -0.050    0.017   -0.066    9.359  4.075  0.067 
 C7 #12     N4 #8       4.029   -0.060    0.031   -0.091  -12.887  3.795  0.067 
 C7 #12     C5 #9       3.313    0.296    0.807   -0.511    0.757  4.075  0.067 
 O1 #13     N1 #1       3.633   -0.074    0.071   -0.144    9.038  3.621  0.074 
 O1 #13     C1 #2       3.123    0.428    0.991   -0.563  -30.536  3.936  0.063 
 O1 #13     N2 #3       2.871    0.579    1.276   -0.697   36.094  3.652  0.073 
 O1 #13     C2 #4       3.007    0.760    1.478   -0.718   -6.412  3.936  0.063 
 O1 #13     C3 #5       3.719   -0.053    0.128   -0.181  -11.209  3.936  0.063 
 O1 #13     C4 #6       4.079   -0.060    0.040   -0.099  -20.764  3.936  0.063 
 O1 #13     C5 #9       4.038   -0.061    0.045   -0.106   -1.660  3.936  0.063 
 O1 #13     N5 #10      3.028    0.441    1.048   -0.607   -2.157  3.799  0.070 
 C8 #14     N1 #1       4.095   -0.059    0.028   -0.086   -4.015  3.819  0.068 
 C8 #14     C1 #2       3.880   -0.060    0.124   -0.183   12.327  4.075  0.067 
 C8 #14     N2 #3       4.040   -0.063    0.036   -0.099  -12.891  3.843  0.069 
 C8 #14     C2 #4       4.190   -0.064    0.046   -0.111    2.311  4.075  0.067 
 C8 #14     C3 #5       4.590   -0.047    0.014   -0.061    4.553  4.075  0.067 
 C8 #14     C4 #6       4.612   -0.046    0.013   -0.059    9.195  4.075  0.067 
 C8 #14     N5 #10      4.297   -0.058    0.024   -0.082    1.018  3.961  0.070 
 C8 #14     C6 #11      3.771   -0.063    0.117   -0.180    4.664  3.938  0.068 
 P1 #15     N1 #1       3.349   -0.044    0.486   -0.530  -20.484  3.707  0.137 
 P1 #15     C1 #2       3.734   -0.095    0.292   -0.387   53.551  3.995  0.125 
 P1 #15     N2 #3       4.359   -0.081    0.018   -0.099  -50.018  3.735  0.137 
 P1 #15     C2 #4       4.356   -0.101    0.041   -0.141    9.304  3.995  0.125 
 P1 #15     C3 #5       4.220   -0.113    0.061   -0.174   20.695  3.995  0.125 
 P1 #15     C4 #6       3.759   -0.102    0.269   -0.371   47.074  3.995  0.125 
 P1 #15     N3 #7       4.123   -0.114    0.050   -0.164  -83.889  3.816  0.136 
 P1 #15     C7 #12      3.601   -0.103    0.296   -0.400   22.367  3.842  0.131 
 O2 #16     N1 #1       2.251    8.705   12.006   -3.300   24.540  3.650  0.074 
 O2 #16     C1 #2       2.795    2.052    3.264   -1.212  -57.774  3.955  0.064 
 O2 #16     N2 #3       3.803   -0.071    0.048   -0.119   46.424  3.680  0.074 
 O2 #16     C2 #4       4.048   -0.063    0.048   -0.111   -8.114  3.955  0.064 
 O2 #16     C3 #5       3.857   -0.063    0.089   -0.152  -18.347  3.955  0.064 
 O2 #16     C4 #6       3.017    0.798    1.542   -0.744  -47.420  3.955  0.064 
 O2 #16     N3 #7       3.435   -0.034    0.229   -0.263   81.475  3.767  0.072 
 O2 #16     C7 #12      4.350   -0.045    0.012   -0.056  -20.077  3.795  0.069 
 O2 #16     O1 #13      3.240   -0.023    0.274   -0.297   40.276  3.590  0.076 
 O3 #17     O1 #13      3.977   -0.058    0.020   -0.078   32.901  3.590  0.076 
 O4 #18     N1 #1       3.401   -0.059    0.162   -0.222   13.283  3.621  0.074 
 O4 #18     C1 #2       4.024   -0.061    0.047   -0.108  -32.748  3.936  0.063 
 O4 #18     C2 #4       3.890   -0.063    0.073   -0.135   -6.852  3.936  0.063 
 O4 #18     C3 #5       3.412    0.047    0.365   -0.318  -16.808  3.936  0.063 
 O4 #18     C4 #6       3.198    0.281    0.763   -0.482  -36.345  3.936  0.063 
 O4 #18     N3 #7       3.375   -0.021    0.258   -0.279   67.303  3.742  0.071 
 O4 #18     N4 #8       3.819   -0.065    0.033   -0.099   37.416  3.590  0.074 
 O4 #18     C5 #9       4.170   -0.056    0.030   -0.086   -2.215  3.936  0.063 
 O4 #18     N5 #10      4.083   -0.059    0.027   -0.087   -2.949  3.799  0.070 
 O4 #18     C6 #11      4.328   -0.044    0.011   -0.055  -14.952  3.771  0.068 
 O4 #18     C7 #12      3.313    0.021    0.337   -0.315  -21.320  3.771  0.068 
 O4 #18     O1 #13      3.035    0.107    0.536   -0.429   34.866  3.558  0.076 
 H1 #19     C2 #4       3.462   -0.031    0.025   -0.056    4.554  3.403  0.031 
 H1 #19     C3 #5       3.131   -0.019    0.089   -0.108    8.130  3.403  0.031 
 H1 #19     N3 #7       2.585   -0.017    0.019   -0.036  -38.868  2.602  0.017 
 H1 #19     P1 #15      2.824   -0.001    0.287   -0.288   61.847  3.174  0.067 
 H1 #19     O2 #16      1.457    3.395    4.563   -1.168  -95.638  2.494  0.019 
 H2 #20     C2 #4       3.168    0.061    0.220   -0.158    1.224  3.793  0.025 
 H2 #20     C3 #5       3.724   -0.024    0.031   -0.055    2.998  3.793  0.025 
 H2 #20     C4 #6       3.305    0.014    0.135   -0.121    5.134  3.793  0.025 
 H2 #20     O1 #13      3.363   -0.035    0.031   -0.066   -8.173  3.325  0.035 
 H2 #20     P1 #15      3.869   -0.043    0.014   -0.057   14.884  3.449  0.061 
 H2 #20     O2 #16      2.821    0.081    0.299   -0.218  -16.485  3.368  0.034 
 H2 #20     H1 #19      2.260    0.102    0.269   -0.167    7.392  2.792  0.021 
 H3 #21     N1 #1       2.556    0.162    0.440   -0.278   -6.844  3.146  0.036 
 H3 #21     C3 #5       3.239   -0.028    0.059   -0.087    6.882  3.403  0.031 
 H3 #21     P1 #15      3.645   -0.043    0.011   -0.054   42.108  3.174  0.067 
 H3 #21     H1 #19      2.331   -0.001    0.090   -0.091   25.493  2.614  0.022 
 H4 #22     N1 #1       3.195   -0.036    0.030   -0.065   -5.495  3.146  0.036 
 H4 #22     C3 #5       2.574    0.436    0.818   -0.382    8.626  3.403  0.031 
 H5 #23     C2 #4       3.241    0.033    0.169   -0.137    1.197  3.793  0.025 
 H5 #23     C3 #5       3.188    0.053    0.205   -0.152    2.621  3.793  0.025 
 H5 #23     C6 #11      2.873    0.173    0.415   -0.242    3.267  3.599  0.028 
 H5 #23     C7 #12      3.705   -0.027    0.019   -0.046    3.714  3.599  0.028 
 H6 #24     C2 #4       3.342    0.006    0.118   -0.112    0.000  3.793  0.025 
 H6 #24     C5 #9       2.660    0.850    1.336   -0.485    0.000  3.793  0.025 
 H6 #24     O1 #13      3.398   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H6 #24     H5 #23      2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H7 #25     C1 #2       3.955   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #25     N2 #3       2.791    0.155    0.408   -0.253    0.000  3.450  0.032 
 H7 #25     C2 #4       2.721    0.661    1.082   -0.421    0.000  3.793  0.025 
 H7 #25     C3 #5       3.955   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #25     C5 #9       3.325    0.009    0.125   -0.116    0.000  3.793  0.025 
 H7 #25     O1 #13      2.667    0.201    0.496   -0.296    0.000  3.325  0.035 
 H8 #26     N5 #10      3.409   -0.023    0.063   -0.086    0.000  3.633  0.028 
 H8 #26     C8 #14      2.694    0.449    0.815   -0.366    0.000  3.599  0.028 
 H8 #26     H6 #24      2.454    0.069    0.218   -0.149    0.000  2.970  0.022 
 H8 #26     H7 #25      2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 H9 #27     C2 #4       3.345    0.005    0.117   -0.111    0.000  3.793  0.025 
 H9 #27     C3 #5       3.613   -0.022    0.045   -0.068    0.000  3.793  0.025 
 H9 #27     N4 #8       3.633   -0.028    0.013   -0.041    0.000  3.368  0.034 
 H9 #27     C5 #9       3.066    0.122    0.317   -0.196    0.000  3.793  0.025 
 H9 #27     N5 #10      2.689    0.525    0.923   -0.398    0.000  3.633  0.028 
 H9 #27     C8 #14      2.607    0.674    1.126   -0.452    0.000  3.599  0.028 
 H9 #27     P1 #15      3.347   -0.059    0.089   -0.147    0.000  3.449  0.061 
 H9 #27     O4 #18      2.638    0.241    0.557   -0.317    0.000  3.325  0.035 
 H9 #27     H6 #24      2.581    0.014    0.122   -0.108    0.000  2.970  0.022 
 H9 #27     H7 #25      3.098   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H10 #28    C7 #12      2.464    1.256    1.904   -0.648    0.000  3.599  0.028 
 H10 #28    O3 #17      2.906    0.032    0.212   -0.180    0.000  3.368  0.034 
 H10 #28    O4 #18      2.949    0.002    0.156   -0.154    0.000  3.325  0.035 
 H10 #28    H8 #26      2.405    0.103    0.273   -0.170    0.000  2.970  0.022 
 H10 #28    H9 #27      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H11 #29    C7 #12      3.221   -0.004    0.112   -0.116    0.000  3.599  0.028 
 H11 #29    O2 #16      3.079   -0.018    0.106   -0.124    0.000  3.368  0.034 
 H11 #29    O3 #17      3.106   -0.022    0.095   -0.117    0.000  3.368  0.034 
 H11 #29    O4 #18      3.614   -0.029    0.012   -0.041    0.000  3.325  0.035 
 H12 #30    C4 #6       3.649   -0.027    0.013   -0.040   20.694  3.403  0.031 
 H12 #30    C8 #14      3.450   -0.030    0.017   -0.047    9.961  3.276  0.033 
 H12 #30    O3 #17      2.341   -0.015    0.041   -0.056  -49.479  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KIYGAA
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    F1 #3        11    F2 #4        11
 F3 #5        11    C3 #6         1    F4 #7        11    F5 #8        11
 F6 #9        11    S1 #10       15    S2 #11       15    C4 #12        3
 N1 #13        9    C5 #14        3    N2 #15       10    S3 #16       16
 H1 #17        5    H2 #18       27    H3 #19       28    H4 #20       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     F1 #3       F      F2 #4       F   
 F3 #5       F      C3 #6       CR     F4 #7       F      F5 #8       F   
 F6 #9       F      S1 #10      S      S2 #11      S      C4 #12      C=N 
 N1 #13      N=C    C5 #14      C=SN   N2 #15      NC=S   S3 #16      S=C 
 H1 #17      HC     H2 #18      HN=C   H3 #19      HNCS   H4 #20      HNCS
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.230    C2 #2      1.020    F1 #3     -0.340    F2 #4     -0.340
 F3 #5     -0.340    C3 #6      1.020    F4 #7     -0.340    F5 #8     -0.340
 F6 #9     -0.340    S1 #10    -0.230    S2 #11    -0.141    C4 #12     0.591
 N1 #13    -0.850    C5 #14     0.440    N2 #15    -0.800    S3 #16    -0.380
 H1 #17     0.000    H2 #18     0.400    H3 #19     0.370    H4 #20     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    F1 #3      0.000    F2 #4      0.000
 F3 #5      0.000    C3 #6      0.000    F4 #7      0.000    F5 #8      0.000
 F6 #9      0.000    S1 #10     0.000    S2 #11     0.000    C4 #12     0.000
 N1 #13     0.000    C5 #14     0.000    N2 #15     0.000    S3 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.60510
 
 Bond Stretching          0.91699
 Angle Bending           12.67897
 Out-of-Plane Bending    -0.05716
 Stretch-Bend            -0.51893
 Bond Torsion
     Rotatable Bonds      1.58475
     Ring Bonds           0.00000
     Total Torsion        1.58475
 Nonbonded
     vdW Repulsion       27.37888
     vdW Attraction     -19.16992
     Net vdW              8.20896
 Electrostatic            3.79151
 
     RMS gradient =  2.28E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.507    1.508   -0.001     0.001     4.258
 C1 #1      C3 #6          1    1     0      1.503    1.508   -0.005     0.006     4.258
 C1 #1      S1 #10         1   15     0      1.859    1.805    0.054     0.548     2.893
 C1 #1      H1 #17         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #2      F1 #3          1   11     0      1.351    1.360   -0.009     0.032     6.011
 C2 #2      F2 #4          1   11     0      1.357    1.360   -0.003     0.005     6.011
 C2 #2      F3 #5          1   11     0      1.348    1.360   -0.012     0.059     6.011
 C3 #6      F4 #7          1   11     0      1.351    1.360   -0.009     0.039     6.011
 C3 #6      F5 #8          1   11     0      1.353    1.360   -0.007     0.021     6.011
 C3 #6      F6 #9          1   11     0      1.349    1.360   -0.011     0.057     6.011
 S1 #10     S2 #11        15   15     0      2.062    2.050    0.012     0.027     2.531
 S2 #11     C4 #12        15    3     0      1.731    1.748   -0.017     0.080     3.536
 C4 #12     N1 #13         3    9     0      1.288    1.290   -0.002     0.004    10.077
 C4 #12     C5 #14         3    3     1      1.498    1.489    0.009     0.023     4.418
 N1 #13     H2 #18         9   27     0      1.026    1.026    0.000     0.000     6.230
 C5 #14     N2 #15         3   10     0      1.372    1.369    0.003     0.003     5.829
 C5 #14     S3 #16         3   16     0      1.660    1.665   -0.005     0.008     4.735
 N2 #15     H3 #19        10   28     0      1.013    1.015   -0.002     0.001     6.663
 N2 #15     H4 #20        10   28     0      1.014    1.015   -0.001     0.000     6.663

      TOTAL BOND STRAIN ENERGY =     0.9170


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1    1    1    0     106.443    109.608     -3.165      0.191      0.851
 C2   C1 #1      S1     1    1   15    0     110.251    107.397      2.854      0.130      0.743
 C2   C1 #1      H1     1    1    5    0     108.515    110.549     -2.034      0.058      0.636
 C3   C1 #1      S1     1    1   15    0     113.497    107.397      6.100      0.580      0.743
 C3   C1 #1      H1     1    1    5    0     110.247    110.549     -0.302      0.001      0.636
 S1   C1 #1      H1    15    1    5    0     107.803    109.609     -1.806      0.042      0.576
 C1   C2 #2      F1     1    1   11    0     111.743    108.313      3.430      0.308      1.225
 C1   C2 #2      F2     1    1   11    0     110.720    108.313      2.407      0.153      1.225
 C1   C2 #2      F3     1    1   11    0     113.148    108.313      4.835      0.607      1.225
 F1   C2 #2      F2    11    1   11    0     106.002    106.081     -0.079      0.000      1.638
 F1   C2 #2      F3    11    1   11    0     107.683    106.081      1.602      0.091      1.638
 F2   C2 #2      F3    11    1   11    0     107.176    106.081      1.095      0.043      1.638
 C1   C3 #6      F4     1    1   11    0     111.860    108.313      3.547      0.329      1.225
 C1   C3 #6      F5     1    1   11    0     110.758    108.313      2.445      0.158      1.225
 C1   C3 #6      F6     1    1   11    0     112.733    108.313      4.420      0.508      1.225
 F4   C3 #6      F5    11    1   11    0     106.180    106.081      0.099      0.000      1.638
 F4   C3 #6      F6    11    1   11    0     107.749    106.081      1.668      0.099      1.638
 F5   C3 #6      F6    11    1   11    0     107.228    106.081      1.147      0.047      1.638
 C1   S1 #10     S2     1   15   15    0     103.967    100.316      3.651      0.392      1.377
 S1   S2 #11     C4    15   15    3    0     103.659     99.399      4.260      0.541      1.403
 S2   C4 #12     N1    15    3    9    0     127.541    119.679      7.862      1.327      1.036
 S2   C4 #12     C5    15    3    3    1     107.593     97.562     10.031      2.851      1.390
 N1   C4 #12     C5     9    3    3    1     124.565    115.704      8.861      1.695      1.050
 C4   N1 #13     H2     3    9   27    0     108.027    108.779     -0.752      0.010      0.818
 C4   C5 #14     N2     3    3   10    1     116.635    110.421      6.214      0.914      1.129
 C4   C5 #14     S3     3    3   16    1     120.135    111.888      8.247      1.534      1.092
 N2   C5 #14     S3    10    3   16    0     123.117    123.150     -0.033      0.000      1.005
 C5   N2 #15     H3     3   10   28    0     118.642    120.277     -1.635      0.034      0.575
 C5   N2 #15     H4     3   10   28    0     120.583    120.277      0.306      0.001      0.575
 H3   N2 #15     H4    28   10   28    0     117.463    115.630      1.833      0.032      0.435

     TOTAL ANGLE STRAIN ENERGY =    12.6790


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1    1    1    0     106.443     -3.165     -0.001      0.002      0.206
 C3   C1 #1      C2     1    1    1    0     106.443     -3.165     -0.005      0.007      0.206
 C2   C1 #1      S1     1    1   15    0     110.251      2.854     -0.001     -0.001      0.139
 S1   C1 #1      C2    15    1    1    0     110.251      2.854      0.054      0.084      0.217
 C2   C1 #1      H1     1    1    5    0     108.515     -2.034     -0.001      0.002      0.227
 H1   C1 #1      C2     5    1    1    0     108.515     -2.034      0.002     -0.001      0.070
 C3   C1 #1      S1     1    1   15    0     113.497      6.100     -0.005     -0.010      0.139
 S1   C1 #1      C3    15    1    1    0     113.497      6.100      0.054      0.180      0.217
 C3   C1 #1      H1     1    1    5    0     110.247     -0.302     -0.005      0.001      0.227
 H1   C1 #1      C3     5    1    1    0     110.247     -0.302      0.002      0.000      0.070
 S1   C1 #1      H1    15    1    5    0     107.803     -1.806      0.054     -0.063      0.255
 H1   C1 #1      S1     5    1   15    0     107.803     -1.806      0.002      0.000      0.018
 C1   C2 #2      F1     1    1   11    0     111.743      3.430     -0.001     -0.002      0.209
 F1   C2 #2      C1    11    1    1    0     111.743      3.430     -0.009     -0.047      0.633
 C1   C2 #2      F2     1    1   11    0     110.720      2.407     -0.001     -0.002      0.209
 F2   C2 #2      C1    11    1    1    0     110.720      2.407     -0.003     -0.013      0.633
 C1   C2 #2      F3     1    1   11    0     113.148      4.835     -0.001     -0.003      0.209
 F3   C2 #2      C1    11    1    1    0     113.148      4.835     -0.012     -0.089      0.633
 F1   C2 #2      F2    11    1   11    0     106.002     -0.079     -0.009      0.001      0.586
 F2   C2 #2      F1    11    1   11    0     106.002     -0.079     -0.003      0.000      0.586
 F1   C2 #2      F3    11    1   11    0     107.683      1.602     -0.009     -0.020      0.586
 F3   C2 #2      F1    11    1   11    0     107.683      1.602     -0.012     -0.027      0.586
 F2   C2 #2      F3    11    1   11    0     107.176      1.095     -0.003     -0.005      0.586
 F3   C2 #2      F2    11    1   11    0     107.176      1.095     -0.012     -0.019      0.586
 C1   C3 #6      F4     1    1   11    0     111.860      3.547     -0.005     -0.008      0.209
 F4   C3 #6      C1    11    1    1    0     111.860      3.547     -0.009     -0.053      0.633
 C1   C3 #6      F5     1    1   11    0     110.758      2.445     -0.005     -0.006      0.209
 F5   C3 #6      C1    11    1    1    0     110.758      2.445     -0.007     -0.027      0.633
 C1   C3 #6      F6     1    1   11    0     112.733      4.420     -0.005     -0.010      0.209
 F6   C3 #6      C1    11    1    1    0     112.733      4.420     -0.011     -0.080      0.633
 F4   C3 #6      F5    11    1   11    0     106.180      0.099     -0.009     -0.001      0.586
 F5   C3 #6      F4    11    1   11    0     106.180      0.099     -0.007     -0.001      0.586
 F4   C3 #6      F6    11    1   11    0     107.749      1.668     -0.009     -0.023      0.586
 F6   C3 #6      F4    11    1   11    0     107.749      1.668     -0.011     -0.028      0.586
 F5   C3 #6      F6    11    1   11    0     107.228      1.147     -0.007     -0.012      0.586
 F6   C3 #6      F5    11    1   11    0     107.228      1.147     -0.011     -0.019      0.586
 C1   S1 #10     S2     1   15   15    0     103.967      3.651      0.054      0.006      0.012
 S2   S1 #10     C1    15   15    1    0     103.967      3.651      0.012      0.027      0.238
 S1   S2 #11     C4    15   15    3    0     103.659      4.260      0.012      0.033      0.250
 C4   S2 #11     S1     3   15   15    0     103.659      4.260     -0.017     -0.047      0.250
 S2   C4 #12     N1    15    3    9    0     127.541      7.862     -0.017     -0.172      0.500
 N1   C4 #12     S2     9    3   15    0     127.541      7.862     -0.002     -0.014      0.300
 S2   C4 #12     C5    15    3    3    1     107.593     10.031     -0.017     -0.220      0.500
 C5   C4 #12     S2     3    3   15    1     107.593     10.031      0.009      0.065      0.300
 N1   C4 #12     C5     9    3    3    1     124.565      8.861     -0.002     -0.016      0.300
 C5   C4 #12     N1     3    3    9    1     124.565      8.861      0.009      0.057      0.300
 C4   N1 #13     H2     3    9   27    0     108.027     -0.752     -0.002      0.002      0.464
 H2   N1 #13     C4    27    9    3    0     108.027     -0.752      0.000      0.000      0.222
 C4   C5 #14     N2     3    3   10    1     116.635      6.214      0.009      0.040      0.300
 N2   C5 #14     C4    10    3    3    1     116.635      6.214      0.003      0.012      0.300
 C4   C5 #14     S3     3    3   16    1     120.135      8.247      0.009      0.053      0.300
 S3   C5 #14     C4    16    3    3    1     120.135      8.247     -0.005     -0.050      0.500
 N2   C5 #14     S3    10    3   16    0     123.117     -0.033      0.003      0.000      0.300
 S3   C5 #14     N2    16    3   10    0     123.117     -0.033     -0.005      0.000      0.500
 C5   N2 #15     H3     3   10   28    0     118.642     -1.635      0.003     -0.001      0.137
 H3   N2 #15     C5    28   10    3    0     118.642     -1.635     -0.002      0.000      0.066
 C5   N2 #15     H4     3   10   28    0     120.583      0.306      0.003      0.000      0.137
 H4   N2 #15     C5    28   10    3    0     120.583      0.306     -0.001      0.000      0.066
 H3   N2 #15     H4    28   10   28    0     117.463      1.833     -0.002     -0.001      0.081
 H4   N2 #15     H3    28   10   28    0     117.463      1.833     -0.001      0.000      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5189


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C4   N1   C5 #14        15  3  9  3        -5.849       0.098      0.130
 S2   C4   C5   N1 #13        15  3  3  9         4.863       0.067      0.130
 N1   C4   C5   S2 #11         9  3  3 15        -5.631       0.090      0.130
 C4   C5   N2   S3 #16         3  3 10 16         3.240       0.030      0.130
 C4   C5   S3   N2 #15         3  3 16 10        -3.349       0.032      0.130
 N2   C5   S3   C4 #12        10  3 16  3         3.458       0.034      0.130
 C5   N2   H3   H4 #20         3 10 28 28       -18.024      -0.135     -0.019
 C5   N2   H4   H3 #19         3 10 28 28        18.387      -0.141     -0.019
 H3   N2   H4   C5 #14        28 10 28  3       -17.821      -0.132     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0572


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   S1 #10     S2 #11     C4        1  15  15   3     0      95.276    -8.229  -1.400  -8.300   1.000
 C2   C1 #1      C3 #6      F4        1   1   1  11     0     -58.205     0.933   0.593   0.662   1.120
 C2   C1 #1      C3 #6      F5        1   1   1  11     0    -176.443     0.013   0.593   0.662   1.120
 C2   C1 #1      C3 #6      F6        1   1   1  11     0      63.410     0.967   0.593   0.662   1.120
 C2   C1 #1      S1 #10     S2        1   1  15  15     0     160.167     0.111  -1.438   0.263   0.501
 F1   C2 #2      C1 #1      C3       11   1   1   1     0      61.200     0.949   0.593   0.662   1.120
 F1   C2 #2      C1 #1      S1       11   1   1  15     0    -175.297     0.005   0.000   0.000   0.300
 F1   C2 #2      C1 #1      H1       11   1   1   5     0     -57.443     0.368   0.000   0.516   0.291
 F2   C2 #2      C1 #1      C3       11   1   1   1     0     179.116     0.001   0.593   0.662   1.120
 F2   C2 #2      C1 #1      S1       11   1   1  15     0     -57.381     0.001   0.000   0.000   0.300
 F2   C2 #2      C1 #1      H1       11   1   1   5     0      60.473     0.391   0.000   0.516   0.291
 F3   C2 #2      C1 #1      C3       11   1   1   1     0     -60.546     0.944   0.593   0.662   1.120
 F3   C2 #2      C1 #1      S1       11   1   1  15     0      62.957     0.002   0.000   0.000   0.300
 F3   C2 #2      C1 #1      H1       11   1   1   5     0    -179.189     0.000   0.000   0.516   0.291
 C3   C1 #1      S1 #10     S2        1   1  15  15     0     -80.533    -0.450  -1.438   0.263   0.501
 F4   C3 #6      C1 #1      S1       11   1   1  15     0    -179.660     0.000   0.000   0.000   0.300
 F4   C3 #6      C1 #1      H1       11   1   1   5     0      59.296     0.382   0.000   0.516   0.291
 F5   C3 #6      C1 #1      S1       11   1   1  15     0      62.102     0.001   0.000   0.000   0.300
 F5   C3 #6      C1 #1      H1       11   1   1   5     0     -58.942     0.379   0.000   0.516   0.291
 F6   C3 #6      C1 #1      S1       11   1   1  15     0     -58.045     0.001   0.000   0.000   0.300
 F6   C3 #6      C1 #1      H1       11   1   1   5     0    -179.089     0.000   0.000   0.516   0.291
 S1   S2 #11     C4 #12     N1       15  15   3   9     0      19.117     0.153   0.000   1.423   0.000
 S1   S2 #11     C4 #12     C5       15  15   3   3     2    -167.020     0.072   0.000   1.423   0.000
 S2   S1 #10     C1 #1      H1       15  15   1   5     0      41.874     1.308   1.555  -0.323   0.456
 S2   C4 #12     N1 #13     H2       15   3   9  27     0      -3.202     0.050   0.000  16.000   0.000
 S2   C4 #12     C5 #14     N2       15   3   3  10     1     -99.630     0.583   0.000   0.600   0.000
 S2   C4 #12     C5 #14     S3       15   3   3  16     1      84.118     0.594   0.000   0.600   0.000
 C4   C5 #14     N2 #15     H3        3   3  10  28     2    -169.396     0.203   0.000   6.000   0.000
 C4   C5 #14     N2 #15     H4        3   3  10  28     2     -10.460     0.198   0.000   6.000   0.000
 N1   C4 #12     C5 #14     N2        9   3   3  10     1      74.462     0.557   0.000   0.600   0.000
 N1   C4 #12     C5 #14     S3        9   3   3  16     1    -101.791     0.575   0.000   0.600   0.000
 C5   C4 #12     N1 #13     H2        3   3   9  27     0    -176.093     0.074   0.000  16.000   0.000
 S3   C5 #14     N2 #15     H3       16   3  10  28     0       6.735     0.083   0.000   6.000   0.000
 S3   C5 #14     N2 #15     H4       16   3  10  28     0     165.671     0.368   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.5847


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.585     8.209    27.379   -19.170     3.792     1.585

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      F1 #3       2.798    0.496    1.029   -0.533  -30.325  3.604  0.052 
 C3 #6      F2 #4       3.629   -0.051    0.047   -0.099  -23.479  3.604  0.052 
 C3 #6      F3 #5       2.814    0.454    0.968   -0.514  -30.153  3.604  0.052 
 F4 #7      C2 #2       2.769    0.577    1.147   -0.570  -30.635  3.604  0.052 
 F4 #7      F1 #3       2.458    0.290    0.865   -0.575   15.307  2.992  0.080 
 F4 #7      F3 #5       3.277   -0.064    0.025   -0.088   11.537  2.992  0.080 
 F5 #8      C2 #2       3.626   -0.052    0.048   -0.099  -23.499  3.604  0.052 
 F6 #9      C2 #2       2.834    0.407    0.897   -0.491  -29.944  3.604  0.052 
 F6 #9      F1 #3       3.364   -0.057    0.017   -0.074   11.244  2.992  0.080 
 F6 #9      F3 #5       2.555    0.108    0.555   -0.448   14.734  2.992  0.080 
 S1 #10     F1 #3       4.001   -0.079    0.064   -0.143    4.808  3.933  0.080 
 S1 #10     F2 #4       3.031    0.859    1.726   -0.867    6.322  3.933  0.080 
 S1 #10     F3 #5       3.130    0.520    1.225   -0.704    6.125  3.933  0.080 
 S1 #10     F4 #7       4.038   -0.078    0.057   -0.135    4.765  3.933  0.080 
 S1 #10     F5 #8       3.148    0.471    1.150   -0.679    6.090  3.933  0.080 
 S1 #10     F6 #9       3.140    0.493    1.183   -0.690    6.105  3.933  0.080 
 S2 #11     C2 #2       4.428   -0.115    0.061   -0.176   -7.998  4.180  0.128 
 S2 #11     C3 #6       3.707    0.009    0.570   -0.561   -9.535  4.180  0.128 
 S2 #11     F5 #8       3.239    0.274    0.838   -0.565    4.840  3.933  0.080 
 S2 #11     F6 #9       4.352   -0.061    0.021   -0.082    3.617  3.933  0.080 
 C4 #12     C1 #1       3.894   -0.067    0.084   -0.151    8.583  3.961  0.068 
 C4 #12     C3 #6       3.863   -0.066    0.093   -0.160   51.155  3.961  0.068 
 C4 #12     F5 #8       3.003    0.165    0.516   -0.351  -21.859  3.638  0.050 
 N1 #13     C1 #1       4.158   -0.059    0.027   -0.086  -15.427  3.867  0.069 
 N1 #13     C3 #6       3.887   -0.069    0.065   -0.134  -73.137  3.867  0.069 
 N1 #13     F5 #8       3.183   -0.027    0.187   -0.215   29.682  3.494  0.058 
 N1 #13     F6 #9       3.782   -0.049    0.021   -0.070   25.046  3.494  0.058 
 N1 #13     S1 #10      3.194    1.266    2.591   -1.325   15.007  4.127  0.126 
 C5 #14     F5 #8       3.775   -0.048    0.031   -0.079  -12.988  3.638  0.050 
 C5 #14     S1 #10      4.331   -0.124    0.087   -0.211   -5.753  4.198  0.129 
 N2 #15     S2 #11      3.442    0.409    1.303   -0.894    8.045  4.162  0.130 
 N2 #15     N1 #13      3.164    0.245    0.751   -0.507   52.686  3.841  0.072 
 S3 #16     C1 #1       5.263   -0.059    0.010   -0.070   -5.463  4.372  0.118 
 S3 #16     C3 #6       4.900   -0.085    0.027   -0.112  -26.002  4.372  0.118 
 S3 #16     F5 #8       3.612    0.048    0.387   -0.339   11.716  4.163  0.067 
 S3 #16     S1 #10      5.148   -0.177    0.049   -0.227    5.584  4.529  0.263 
 S3 #16     S2 #11      3.527    2.405    5.061   -2.656    3.730  4.529  0.263 
 S3 #16     N1 #13      3.631    0.257    0.971   -0.713   21.856  4.330  0.114 
 H1 #17     F1 #3       2.607    0.018    0.209   -0.191    0.000  2.981  0.040 
 H1 #17     F2 #4       2.615    0.014    0.202   -0.187    0.000  2.981  0.040 
 H1 #17     F3 #5       3.298   -0.030    0.011   -0.041    0.000  2.981  0.040 
 H1 #17     F4 #7       2.646    0.002    0.176   -0.174    0.000  2.981  0.040 
 H1 #17     F5 #8       2.626    0.010    0.193   -0.183    0.000  2.981  0.040 
 H1 #17     F6 #9       3.307   -0.030    0.010   -0.040    0.000  2.981  0.040 
 H1 #17     S2 #11      3.038    0.454    0.925   -0.471    0.000  3.929  0.044 
 H2 #18     C3 #6       3.525   -0.028    0.013   -0.041   37.896  3.276  0.033 
 H2 #18     S1 #10      2.497   -0.003    0.121   -0.124  -11.996  2.793  0.030 
 H2 #18     S2 #11      2.690   -0.028    0.048   -0.077   -5.127  2.793  0.030 
 H2 #18     C5 #14      3.302   -0.033    0.032   -0.065   13.078  3.299  0.033 
 H3 #19     C4 #12      3.364   -0.032    0.025   -0.058   15.952  3.299  0.033 
 H3 #19     S3 #16      2.812   -0.027    0.043   -0.070  -12.233  2.912  0.028 
 H4 #20     C4 #12      2.608    0.237    0.537   -0.301   20.486  3.299  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOBXOO

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2        32    O3 #3        32    N1 #4        10
 N2 #5        40    N3 #6        40    N4 #7        45    C1 #8         2
 C2 #9         2    C3 #10        3    H1 #11       28    H2 #12       28
 H3 #13       28    H4 #14       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O2N    O3 #3       O2N    N1 #4       NC=O
 N2 #5       NC=C   N3 #6       NC=C   N4 #7       NO2    C1 #8       C=C 
 C2 #9       C=C    C3 #10      C=ON   H1 #11      HNCO   H2 #12      HNCC
 H3 #13      HNCC   H4 #14      HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.520    O3 #3     -0.520    N1 #4     -0.410
 N2 #5     -0.520    N3 #6     -0.900    N4 #7      0.836    C1 #8      0.200
 C2 #9      0.219    C3 #10     0.616    H1 #11     0.370    H2 #12     0.400
 H3 #13     0.400    H4 #14     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.68958
 
 Bond Stretching          1.02061
 Angle Bending           24.70918
 Out-of-Plane Bending    -3.45997
 Stretch-Bend            -1.65196
 Bond Torsion
     Rotatable Bonds      3.66919
     Ring Bonds           8.18813
     Total Torsion       11.85732
 Nonbonded
     vdW Repulsion       13.42767
     vdW Attraction      -8.56208
     Net vdW              4.86559
 Electrostatic           -3.65118
 
     RMS gradient =  4.23E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C3 #10         7    3     0      1.216    1.222   -0.006     0.037    12.950
 O2 #2      N4 #7         32   45     0      1.236    1.233    0.003     0.007     9.420
 O3 #3      N4 #7         32   45     0      1.242    1.233    0.009     0.059     9.420
 N1 #4      N2 #5         10   40     0      1.406    1.382    0.024     0.149     3.841
 N1 #4      C3 #10        10    3     0      1.395    1.369    0.026     0.273     5.829
 N1 #4      H1 #11        10   28     0      1.016    1.015    0.001     0.000     6.663
 N2 #5      C1 #8         40    2     0      1.394    1.370    0.024     0.241     6.110
 N2 #5      H2 #12        40   28     0      1.024    1.018    0.006     0.020     6.576
 N3 #6      C1 #8         40    2     0      1.371    1.370    0.001     0.000     6.110
 N3 #6      H3 #13        40   28     0      1.018    1.018    0.000     0.000     6.576
 N3 #6      H4 #14        40   28     0      1.026    1.018    0.008     0.029     6.576
 N4 #7      C2 #9         45    2     0      1.416    1.430   -0.014     0.068     4.725
 C1 #8      C2 #9          2    2     0      1.347    1.333    0.014     0.125     9.505
 C2 #9      C3 #10         2    3     1      1.462    1.468   -0.006     0.013     4.565

      TOTAL BOND STRAIN ENERGY =     1.0206


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #4      C3    40   10    3    0     108.323    113.680     -5.357      0.793      1.216
 N2   N1 #4      H1    40   10   28    0     120.160    113.000      7.160      0.805      0.754
 C3   N1 #4      H1     3   10   28    0     119.044    120.277     -1.233      0.019      0.575
 N1   N2 #5      C1    10   40    2    0     107.269    117.260     -9.991      2.673      1.142
 N1   N2 #5      H2    10   40   28    0     114.346    109.725      4.621      0.362      0.799
 C1   N2 #5      H2     2   40   28    0     110.413    111.053     -0.640      0.007      0.767
 C1   N3 #6      H3     2   40   28    0     112.057    111.053      1.004      0.017      0.767
 C1   N3 #6      H4     2   40   28    0     112.731    111.053      1.678      0.047      0.767
 H3   N3 #6      H4    28   40   28    0     110.968    109.160      1.808      0.040      0.560
 O2   N4 #7      O3    32   45   32    0     124.349    128.036     -3.687      0.448      1.467
 O2   N4 #7      C2    32   45    2    0     117.974    118.082     -0.108      0.000      1.294
 O3   N4 #7      C2    32   45    2    0     117.673    118.082     -0.409      0.005      1.294
 N2   C1 #8      N3    40    2   40    0     120.460    128.436     -7.976      1.397      0.949
 N2   C1 #8      C2    40    2    2    0     109.537    126.830    -17.293      5.679      0.773
 N3   C1 #8      C2    40    2    2    0     129.981    126.830      3.151      0.165      0.773
 N4   C2 #9      C1    45    2    2    0     125.541    109.231     16.310      6.170      1.194
 N4   C2 #9      C3    45    2    3    1     126.255    112.401     13.854      4.093      1.077
 C1   C2 #9      C3     2    2    3    1     108.198    111.297     -3.099      0.117      0.545
 O1   C3 #10     N1     7    3   10    0     125.710    127.152     -1.442      0.042      0.907
 O1   C3 #10     C2     7    3    2    1     129.029    122.623      6.406      0.804      0.936
 N1   C3 #10     C2    10    3    2    1     105.172    111.721     -6.549      1.024      1.042

     TOTAL ANGLE STRAIN ENERGY =    24.7092


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #4      C3    40   10    3    0     108.323     -5.357      0.024     -0.096      0.300
 C3   N1 #4      N2     3   10   40    0     108.323     -5.357      0.026     -0.106      0.300
 N2   N1 #4      H1    40   10   28    0     120.160      7.160      0.024      0.128      0.300
 H1   N1 #4      N2    28   10   40    0     120.160      7.160      0.001      0.002      0.100
 C3   N1 #4      H1     3   10   28    0     119.044     -1.233      0.026     -0.011      0.137
 H1   N1 #4      C3    28   10    3    0     119.044     -1.233      0.001      0.000      0.066
 N1   N2 #5      C1    10   40    2    0     107.269     -9.991      0.024     -0.179      0.300
 C1   N2 #5      N1     2   40   10    0     107.269     -9.991      0.024     -0.181      0.300
 N1   N2 #5      H2    10   40   28    0     114.346      4.621      0.024      0.083      0.300
 H2   N2 #5      N1    28   40   10    0     114.346      4.621      0.006      0.008      0.100
 C1   N2 #5      H2     2   40   28    0     110.413     -0.640      0.024     -0.013      0.342
 H2   N2 #5      C1    28   40    2    0     110.413     -0.640      0.006     -0.002      0.156
 C1   N3 #6      H3     2   40   28    0     112.057      1.004      0.001      0.001      0.342
 H3   N3 #6      C1    28   40    2    0     112.057      1.004      0.000      0.000      0.156
 C1   N3 #6      H4     2   40   28    0     112.731      1.678      0.001      0.001      0.342
 H4   N3 #6      C1    28   40    2    0     112.731      1.678      0.008      0.005      0.156
 H3   N3 #6      H4    28   40   28    0     110.968      1.808      0.000      0.000      0.094
 H4   N3 #6      H3    28   40   28    0     110.968      1.808      0.008      0.003      0.094
 O2   N4 #7      O3    32   45   32    0     124.349     -3.687      0.003     -0.009      0.300
 O3   N4 #7      O2    32   45   32    0     124.349     -3.687      0.009     -0.026      0.300
 O2   N4 #7      C2    32   45    2    0     117.974     -0.108      0.003      0.000      0.300
 C2   N4 #7      O2     2   45   32    0     117.974     -0.108     -0.014      0.001      0.300
 O3   N4 #7      C2    32   45    2    0     117.673     -0.409      0.009     -0.003      0.300
 C2   N4 #7      O3     2   45   32    0     117.673     -0.409     -0.014      0.004      0.300
 N2   C1 #8      N3    40    2   40    0     120.460     -7.976      0.024     -0.144      0.300
 N3   C1 #8      N2    40    2   40    0     120.460     -7.976      0.001     -0.005      0.300
 N2   C1 #8      C2    40    2    2    0     109.537    -17.293      0.024     -0.406      0.390
 C2   C1 #8      N2     2    2   40    0     109.537    -17.293      0.014     -0.172      0.289
 N3   C1 #8      C2    40    2    2    0     129.981      3.151      0.001      0.003      0.390
 C2   C1 #8      N3     2    2   40    0     129.981      3.151      0.014      0.031      0.289
 N4   C2 #9      C1    45    2    2    0     125.541     16.310     -0.014     -0.171      0.300
 C1   C2 #9      N4     2    2   45    0     125.541     16.310      0.014      0.168      0.300
 N4   C2 #9      C3    45    2    3    1     126.255     13.854     -0.014     -0.146      0.300
 C3   C2 #9      N4     3    2   45    1     126.255     13.854     -0.006     -0.065      0.300
 C1   C2 #9      C3     2    2    3    2     108.198     -3.099      0.014     -0.017      0.155
 C3   C2 #9      C1     3    2    2    2     108.198     -3.099     -0.006      0.005      0.112
 O1   C3 #10     N1     7    3   10    0     125.710     -1.442     -0.006      0.017      0.771
 N1   C3 #10     O1    10    3    7    0     125.710     -1.442      0.026     -0.033      0.353
 O1   C3 #10     C2     7    3    2    1     129.029      6.406     -0.006     -0.080      0.794
 C2   C3 #10     O1     2    3    7    1     129.029      6.406     -0.006     -0.021      0.214
 N1   C3 #10     C2    10    3    2    1     105.172     -6.549      0.026     -0.258      0.600
 C2   C3 #10     N1     2    3   10    1     105.172     -6.549     -0.006      0.030      0.298

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.6520


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C3   H1 #11        40 10  3 28       -32.467      -0.462     -0.020
 N2   N1   H1   C3 #10        40 10 28  3        36.114      -0.572     -0.020
 C3   N1   H1   N2 #5          3 10 28 40       -35.655      -0.557     -0.020
 N1   N2   C1   H2 #12        10 40  2 28       -49.988      -0.274     -0.005
 N1   N2   H2   C1 #8         10 40 28  2        53.395      -0.313     -0.005
 C1   N2   H2   N1 #4          2 40 28 10       -51.296      -0.288     -0.005
 C1   N3   H3   H4 #14         2 40 28 28       -48.227      -0.357     -0.007
 C1   N3   H4   H3 #13         2 40 28 28        48.539      -0.362     -0.007
 H3   N3   H4   C1 #8         28 40 28  2       -47.751      -0.350     -0.007
 O2   N4   O3   C2 #9         32 45 32  2        -0.673       0.001      0.150
 O2   N4   C2   O3 #3         32 45  2 32         0.629       0.001      0.150
 O3   N4   C2   O2 #2         32 45  2 32        -0.627       0.001      0.150
 N2   C1   N3   C2 #9         40  2 40  2         1.446       0.001      0.020
 N2   C1   C2   N3 #6         40  2  2 40        -1.322       0.001      0.020
 N3   C1   C2   N2 #5         40  2  2 40         1.626       0.001      0.020
 N4   C2   C1   C3 #10        45  2  2  3         0.833       0.000      0.020
 N4   C2   C3   C1 #8         45  2  3  2        -0.841       0.000      0.020
 C1   C2   C3   N4 #7          2  2  3 45         0.714       0.000      0.020
 O1   C3   N1   C2 #9          7  3 10  2        -3.063       0.024      0.116
 O1   C3   C2   N1 #4          7  3  2 10         3.202       0.026      0.116
 N1   C3   C2   O1 #1         10  3  2  7        -2.577       0.017      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -3.4600


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C3 #10     N1 #4      N2        7   3  10  40     0     165.042     0.400   0.000   6.000   0.000
 O1   C3 #10     N1 #4      H1        7   3  10  28     0      22.924     1.824   1.435   4.975  -0.454
 O1   C3 #10     C2 #9      N4        7   3   2  45     1       9.572     0.069   0.000   2.500   0.000
 O1   C3 #10     C2 #9      C1        7   3   2   2     1    -169.543     0.068   0.362   1.978   0.000
 O2   N4 #7      C2 #9      C1       32  45   2   2     0    -158.317     0.302   0.000   2.212   0.000
 O2   N4 #7      C2 #9      C3       32  45   2   3     2      22.716     0.268   0.000   1.800   0.000
 O3   N4 #7      C2 #9      C1       32  45   2   2     0      20.973     0.283   0.000   2.212   0.000
 O3   N4 #7      C2 #9      C3       32  45   2   3     2    -157.994     0.253   0.000   1.800   0.000
 N1   N2 #5      C1 #8      N3       10  40   2  40     0     170.773     0.095   0.000   3.700   0.000
 N1   N2 #5      C1 #8      C2       10  40   2   2     0      -7.694     0.066   0.000   3.700   0.000
 N1   C3 #10     C2 #9      N4       10   3   2  45     1    -173.745     0.030   0.000   2.500   0.000
 N1   C3 #10     C2 #9      C1       10   3   2   2     1       7.140     0.486   0.095   1.583   0.380
 N2   N1 #4      C3 #10     C2       40  10   3   2     2     -11.784     0.250   0.000   6.000   0.000
 N2   C1 #8      N3 #6      H3       40   2  40  28     0      37.783     1.389   0.000   3.700   0.000
 N2   C1 #8      N3 #6      H4       40   2  40  28     0     163.825     0.287   0.000   3.700   0.000
 N2   C1 #8      C2 #9      N4       40   2   2  45     0    -178.794     0.005   0.000  12.000   0.000
 N2   C1 #8      C2 #9      C3       40   2   2   3     0       0.329     0.000   0.000  12.000   0.000
 N3   C1 #8      N2 #5      H2       40   2  40  28     0      45.580     1.887   0.000   3.700   0.000
 N3   C1 #8      C2 #9      N4       40   2   2  45     0       2.932     0.031   0.000  12.000   0.000
 N3   C1 #8      C2 #9      C3       40   2   2   3     0    -177.946     0.015   0.000  12.000   0.000
 C1   N2 #5      N1 #4      C3        2  40  10   3     0      12.284     0.000   0.000   0.000   0.000
 C1   N2 #5      N1 #4      H1        2  40  10  28     0     153.904     0.000   0.000   0.000   0.000
 C2   C1 #8      N2 #5      H2        2   2  40  28     0    -132.886     1.545   0.000   3.756  -0.530
 C2   C1 #8      N3 #6      H3        2   2  40  28     0    -144.103     0.946   0.000   3.756  -0.530
 C2   C1 #8      N3 #6      H4        2   2  40  28     0     -18.062    -0.059   0.000   3.756  -0.530
 C2   C3 #10     N1 #4      H1        2   3  10  28     2    -153.902     1.415  -0.287   7.142   0.120
 C3   N1 #4      N2 #5      H2        3  10  40  28     0     135.074     0.000   0.000   0.000   0.000
 H1   N1 #4      N2 #5      H2       28  10  40  28     0     -83.306     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.8573


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     4.884     4.866    13.428    -8.562    -3.651     3.669

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.949    0.228    0.743   -0.515   32.823  3.559  0.076 
 N1 #4      O2 #2       4.178   -0.054    0.019   -0.073   16.747  3.767  0.072 
 N2 #5      O1 #1       3.433   -0.045    0.189   -0.235   21.193  3.717  0.070 
 N2 #5      O3 #3       4.144   -0.056    0.021   -0.077   21.410  3.767  0.072 
 N3 #6      O2 #2       4.228   -0.052    0.016   -0.068   36.330  3.767  0.072 
 N3 #6      O3 #3       2.841    1.043    1.939   -0.897   53.755  3.767  0.072 
 N3 #6      N1 #4       3.551   -0.036    0.226   -0.261   25.520  3.890  0.072 
 N4 #7      O1 #1       3.076    0.331    0.865   -0.534  -37.946  3.805  0.067 
 N4 #7      N1 #4       3.643   -0.043    0.205   -0.248  -23.103  3.962  0.072 
 N4 #7      N2 #5       3.610   -0.033    0.230   -0.263  -29.571  3.962  0.072 
 N4 #7      N3 #6       3.053    0.770    1.547   -0.777  -60.363  3.962  0.072 
 C1 #8      O1 #1       3.452    0.014    0.290   -0.277   -8.107  3.916  0.061 
 C1 #8      O2 #2       3.512    0.002    0.281   -0.279   -7.271  3.955  0.064 
 C1 #8      O3 #3       2.805    1.975    3.161   -1.186   -9.074  3.955  0.064 
 C3 #10     O2 #2       2.896    0.928    1.752   -0.824  -27.058  3.823  0.068 
 C3 #10     O3 #3       3.629   -0.060    0.132   -0.192  -21.669  3.823  0.068 
 C3 #10     N3 #6       3.627   -0.043    0.196   -0.239  -37.531  3.938  0.070 
 H1 #11     C1 #8       3.174   -0.023    0.075   -0.099    5.717  3.403  0.031 
 H1 #11     C2 #9       3.192   -0.025    0.070   -0.095    6.219  3.403  0.031 
 H2 #12     N3 #6       2.591   -0.017    0.018   -0.036  -33.947  2.602  0.017 
 H2 #12     C2 #9       3.006    0.005    0.146   -0.140    7.132  3.403  0.031 
 H2 #12     C3 #10      3.084   -0.025    0.076   -0.102   19.566  3.299  0.033 
 H2 #12     H1 #11      2.631   -0.022    0.020   -0.041   13.750  2.614  0.022 
 H3 #13     N2 #5       2.568   -0.017    0.020   -0.038  -19.790  2.602  0.017 
 H3 #13     C2 #9       3.223   -0.027    0.062   -0.089    6.659  3.403  0.031 
 H3 #13     H2 #12      2.659   -0.021    0.017   -0.039   19.616  2.614  0.022 
 H4 #14     O3 #3       2.142    0.020    0.121   -0.100  -31.504  2.494  0.019 
 H4 #14     N4 #7       2.740    0.111    0.346   -0.235   39.777  3.321  0.034 
 H4 #14     C2 #9       2.652    0.284    0.600   -0.315    8.066  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOBYOP

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           9
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    N3 #4        66
 C2 #5        63    N4 #6        66    N5 #7        66    C3 #8        63
 N6 #9        39    C4 #10       63    H1 #11       23    H2 #12        5
 H3 #13        5    H4 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    N3 #4       N5B 
 C2 #5       C5A    N4 #6       N5B    N5 #7       N5B    C3 #8       C5A 
 N6 #9       NPYL   C4 #10      C5A    H1 #11      HPYL   H2 #12      HC  
 H3 #13      HC     H4 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.300    N2 #2     -0.707    C1 #3      0.439    N3 #4     -0.565
 C2 #5      0.037    N4 #6     -0.338    N5 #7     -0.338    C3 #8      0.037
 N6 #9      0.380    C4 #10     0.037    H1 #11     0.270    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    N3 #4      0.000
 C2 #5      0.000    N4 #6      0.000    N5 #7      0.000    C3 #8      0.000
 N6 #9      0.000    C4 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.88117
 
 Bond Stretching          0.12808
 Angle Bending            3.83992
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.11461
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        9.84015
     vdW Attraction      -6.54311
     Net vdW              3.29704
 Electrostatic           16.50151
 
     RMS gradient =  3.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.347    1.339    0.008     0.025     5.513
 N1 #1      C2 #5         39   63     0      1.363    1.364   -0.001     0.001     6.301
 N1 #1      H1 #11        39   23     0      1.015    1.012    0.003     0.004     7.112
 N2 #2      C1 #3         65   64     0      1.337    1.335    0.002     0.004     8.258
 C1 #3      N3 #4         64   66     0      1.366    1.369   -0.003     0.002     4.456
 C1 #3      N6 #9         64   39     1      1.407    1.395    0.012     0.055     5.482
 N3 #4      C2 #5         66   63     0      1.314    1.313    0.001     0.001     8.326
 C2 #5      H2 #12        63    5     0      1.081    1.080    0.001     0.001     5.531
 N4 #6      N5 #7         66   66     0      1.377    1.368    0.009     0.021     3.874
 N4 #6      C4 #10        66   63     0      1.315    1.313    0.002     0.002     8.326
 N5 #7      C3 #8         66   63     0      1.315    1.313    0.002     0.002     8.326
 C3 #8      N6 #9         63   39     0      1.368    1.364    0.004     0.006     6.301
 C3 #8      H3 #13        63    5     0      1.080    1.080    0.000     0.000     5.531
 N6 #9      C4 #10        39   63     0      1.368    1.364    0.004     0.006     6.301
 C4 #10     H4 #14        63    5     0      1.080    1.080    0.000     0.000     5.531

      TOTAL BOND STRAIN ENERGY =     0.1281


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     111.103    112.087     -0.984      0.027      1.284
 N2   N1 #1      H1    65   39   23    0     119.662    118.352      1.310      0.028      0.752
 C2   N1 #1      H1    63   39   23    0     129.236    127.770      1.466      0.026      0.551
 N1   N2 #2      C1    39   65   64    0     100.760    101.550     -0.790      0.024      1.738
 N2   C1 #3      N3    65   64   66    0     116.021    115.369      0.652      0.010      1.055
 N2   C1 #3      N6    65   64   39    1     121.982    114.188      7.794      1.516      1.204
 N3   C1 #3      N6    66   64   39    1     121.996    115.157      6.839      1.143      1.170
 C1   N3 #4      C2    64   66   63    0     102.291    103.779     -1.488      0.059      1.206
 N1   C2 #5      N3    39   63   66    0     109.825    110.865     -1.040      0.024      1.012
 N1   C2 #5      H2    39   63    5    0     123.235    121.127      2.108      0.059      0.617
 N3   C2 #5      H2    66   63    5    0     126.940    125.134      1.806      0.045      0.643
 N5   N4 #6      C4    66   66   63    0     107.487    106.735      0.752      0.017      1.406
 N4   N5 #7      C3    66   66   63    0     107.479    106.735      0.744      0.017      1.406
 N5   C3 #8      N6    66   63   39    0     110.147    110.865     -0.718      0.011      1.012
 N5   C3 #8      H3    66   63    5    0     126.622    125.134      1.488      0.031      0.643
 N6   C3 #8      H3    39   63    5    0     123.231    121.127      2.104      0.059      0.617
 C1   N6 #9      C3    64   39   63    1     127.149    126.936      0.213      0.001      0.899
 C1   N6 #9      C4    64   39   63    1     128.093    126.936      1.157      0.026      0.899
 C3   N6 #9      C4    63   39   63    0     104.758    109.599     -4.841      0.612      1.152
 N4   C4 #10     N6    66   63   39    0     110.129    110.865     -0.736      0.012      1.012
 N4   C4 #10     H4    66   63    5    0     126.570    125.134      1.436      0.029      0.643
 N6   C4 #10     H4    39   63    5    0     123.301    121.127      2.174      0.063      0.617

     TOTAL ANGLE STRAIN ENERGY =     3.8399


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     111.103     -0.984      0.008     -0.010      0.506
 C2   N1 #1      N2    63   39   65    0     111.103     -0.984     -0.001      0.003      0.741
 N2   N1 #1      H1    65   39   23    0     119.662      1.310      0.008      0.007      0.281
 H1   N1 #1      N2    23   39   65    0     119.662      1.310      0.003     -0.001     -0.122
 C2   N1 #1      H1    63   39   23    0     129.236      1.466     -0.001     -0.002      0.422
 H1   N1 #1      C2    23   39   63    0     129.236      1.466      0.003     -0.001     -0.131
 N1   N2 #2      C1    39   65   64    0     100.760     -0.790      0.008     -0.008      0.528
 C1   N2 #2      N1    64   65   39    0     100.760     -0.790      0.002     -0.003      0.644
 N2   C1 #3      N3    65   64   66    0     116.021      0.652      0.002      0.002      0.406
 N3   C1 #3      N2    66   64   65    0     116.021      0.652     -0.003      0.000      0.066
 N2   C1 #3      N6    65   64   39    1     121.982      7.794      0.002      0.014      0.300
 N6   C1 #3      N2    39   64   65    1     121.982      7.794      0.012      0.070      0.300
 N3   C1 #3      N6    66   64   39    1     121.996      6.839     -0.003     -0.013      0.300
 N6   C1 #3      N3    39   64   66    1     121.996      6.839      0.012      0.061      0.300
 C1   N3 #4      C2    64   66   63    0     102.291     -1.488     -0.003     -0.002     -0.173
 C2   N3 #4      C1    63   66   64    0     102.291     -1.488      0.001     -0.001      0.213
 N1   C2 #5      N3    39   63   66    0     109.825     -1.040     -0.001      0.002      0.436
 N3   C2 #5      N1    66   63   39    0     109.825     -1.040      0.001     -0.002      0.525
 N1   C2 #5      H2    39   63    5    0     123.235      2.108     -0.001     -0.005      0.654
 H2   C2 #5      N1     5   63   39    0     123.235      2.108      0.001      0.000      0.009
 N3   C2 #5      H2    66   63    5    0     126.940      1.806      0.001      0.002      0.464
 H2   C2 #5      N3     5   63   66    0     126.940      1.806      0.001      0.001      0.110
 N5   N4 #6      C4    66   66   63    0     107.487      0.752      0.009      0.001      0.077
 C4   N4 #6      N5    63   66   66    0     107.487      0.752      0.002      0.001      0.234
 N4   N5 #7      C3    66   66   63    0     107.479      0.744      0.009      0.001      0.077
 C3   N5 #7      N4    63   66   66    0     107.479      0.744      0.002      0.001      0.234
 N5   C3 #8      N6    66   63   39    0     110.147     -0.718      0.002     -0.002      0.525
 N6   C3 #8      N5    39   63   66    0     110.147     -0.718      0.004     -0.003      0.436
 N5   C3 #8      H3    66   63    5    0     126.622      1.488      0.002      0.003      0.464
 H3   C3 #8      N5     5   63   66    0     126.622      1.488      0.000      0.000      0.110
 N6   C3 #8      H3    39   63    5    0     123.231      2.104      0.004      0.012      0.654
 H3   C3 #8      N6     5   63   39    0     123.231      2.104      0.000      0.000      0.009
 C1   N6 #9      C3    64   39   63    2     127.149      0.213      0.012      0.002      0.300
 C3   N6 #9      C1    63   39   64    2     127.149      0.213      0.004      0.001      0.300
 C1   N6 #9      C4    64   39   63    2     128.093      1.157      0.012      0.010      0.300
 C4   N6 #9      C1    63   39   64    2     128.093      1.157      0.004      0.003      0.300
 C3   N6 #9      C4    63   39   63    0     104.758     -4.841      0.004     -0.020      0.469
 C4   N6 #9      C3    63   39   63    0     104.758     -4.841      0.004     -0.022      0.469
 N4   C4 #10     N6    66   63   39    0     110.129     -0.736      0.002     -0.002      0.525
 N6   C4 #10     N4    39   63   66    0     110.129     -0.736      0.004     -0.003      0.436
 N4   C4 #10     H4    66   63    5    0     126.570      1.436      0.002      0.003      0.464
 H4   C4 #10     N4     5   63   66    0     126.570      1.436      0.000      0.000      0.110
 N6   C4 #10     H4    39   63    5    0     123.301      2.174      0.004      0.013      0.654
 H4   C4 #10     N6     5   63   39    0     123.301      2.174      0.000      0.000      0.009

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1146


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C2   H1 #11        65 39 63 23         0.000       0.000      0.021
 N2   N1   H1   C2 #5         65 39 23 63         0.000       0.000      0.021
 C2   N1   H1   N2 #2         63 39 23 65         0.000       0.000      0.021
 N2   C1   N3   N6 #9         65 64 66 39         0.000       0.000      0.040
 N2   C1   N6   N3 #4         65 64 39 66         0.000       0.000      0.040
 N3   C1   N6   N2 #2         66 64 39 65         0.000       0.000      0.040
 N1   C2   N3   H2 #12        39 63 66  5         0.000       0.000      0.068
 N1   C2   H2   N3 #4         39 63  5 66         0.000       0.000      0.068
 N3   C2   H2   N1 #1         66 63  5 39         0.000       0.000      0.068
 N5   C3   N6   H3 #13        66 63 39  5         0.000       0.000      0.068
 N5   C3   H3   N6 #9         66 63  5 39         0.000       0.000      0.068
 N6   C3   H3   N5 #7         39 63  5 66         0.000       0.000      0.068
 C1   N6   C3   C4 #10        64 39 63 63         0.000       0.000      0.020
 C1   N6   C4   C3 #8         64 39 63 63         0.000       0.000      0.020
 C3   N6   C4   C1 #3         63 39 63 64         0.000       0.000      0.020
 N4   C4   N6   H4 #14        66 63 39  5         0.000       0.000      0.068
 N4   C4   H4   N6 #9         66 63  5 39         0.000       0.000      0.068
 N6   C4   H4   N4 #6         39 63  5 66         0.000       0.000      0.068

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      N3       39  65  64  66     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #2      C1 #3      N6       39  65  64  39     0     180.000     0.000   0.000   7.000   0.000
 N1   C2 #5      N3 #4      C1       39  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C2 #5      N3       65  39  63  66     0       0.000     0.000   0.000   4.000   0.000
 N2   N1 #1      C2 #5      H2       65  39  63   5     0     180.000     0.000   0.000   4.000   0.000
 N2   C1 #3      N3 #4      C2       65  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 N2   C1 #3      N6 #9      C3       65  64  39  63     1     180.000     0.000   0.000   6.000   0.000
 N2   C1 #3      N6 #9      C4       65  64  39  63     1       0.001     0.000   0.000   6.000   0.000
 C1   N2 #2      N1 #1      C2       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C1   N2 #2      N1 #1      H1       64  65  39  23     0     180.000     0.000   0.000   4.000   0.000
 C1   N3 #4      C2 #5      H2       64  66  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   N6 #9      C3 #8      N5       64  39  63  66     0    -180.000     0.000   0.000   4.000   0.000
 C1   N6 #9      C3 #8      H3       64  39  63   5     0       0.001     0.000   0.000   4.000   0.000
 C1   N6 #9      C4 #10     N4       64  39  63  66     0     180.000     0.000   0.000   4.000   0.000
 C1   N6 #9      C4 #10     H4       64  39  63   5     0       0.000     0.000   0.000   4.000   0.000
 N3   C1 #3      N6 #9      C3       66  64  39  63     1       0.000     0.000   0.000   6.000   0.000
 N3   C1 #3      N6 #9      C4       66  64  39  63     1    -180.000     0.000   0.000   6.000   0.000
 N3   C2 #5      N1 #1      H1       66  63  39  23     0    -180.000     0.000   0.000   4.000   0.000
 C2   N3 #4      C1 #3      N6       63  66  64  39     0    -180.000     0.000   0.000   7.000   0.000
 N4   N5 #7      C3 #8      N6       66  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 N4   N5 #7      C3 #8      H3       66  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 N4   C4 #10     N6 #9      C3       66  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 N5   N4 #6      C4 #10     N6       66  66  63  39     0       0.000     0.000   0.000   7.000   0.000
 N5   N4 #6      C4 #10     H4       66  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 N5   C3 #8      N6 #9      C4       66  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 C3   N5 #7      N4 #6      C4       63  66  66  63     0       0.000     0.000   0.000   7.000   0.000
 C3   N6 #9      C4 #10     H4       63  39  63   5     0    -180.000     0.000   0.000   4.000   0.000
 C4   N6 #9      C3 #8      H3       63  39  63   5     0    -180.000     0.000   0.000   4.000   0.000
 H1   N1 #1      C2 #5      H2       23  39  63   5     0       0.000     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.799     3.297     9.840    -6.543    16.502     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #6      N2 #2       4.235   -0.050    0.015   -0.065   18.518  3.767  0.070 
 N4 #6      C1 #3       3.565   -0.018    0.230   -0.248  -10.225  3.955  0.063 
 N5 #7      C1 #3       3.561   -0.016    0.233   -0.250  -10.238  3.955  0.063 
 C3 #8      N1 #1       4.542   -0.052    0.018   -0.070    0.791  4.095  0.069 
 C3 #8      N2 #2       3.688   -0.030    0.223   -0.252   -1.719  4.055  0.068 
 C3 #8      N3 #4       2.958    1.019    1.845   -0.826   -1.709  3.955  0.063 
 C3 #8      C2 #5       4.211   -0.068    0.064   -0.132    0.104  4.193  0.068 
 N6 #9      N1 #1       3.433    0.070    0.451   -0.380    8.146  3.984  0.072 
 N6 #9      C2 #5       3.443    0.145    0.571   -0.425    0.989  4.095  0.069 
 C4 #10     N1 #1       4.237   -0.066    0.044   -0.110    0.847  4.095  0.069 
 C4 #10     N2 #2       2.960    1.489    2.530   -1.041   -2.135  4.055  0.068 
 C4 #10     N3 #4       3.721   -0.051    0.136   -0.187   -1.363  3.955  0.063 
 C4 #10     C2 #5       4.577   -0.055    0.022   -0.076    0.096  4.193  0.068 
 H1 #11     C1 #3       3.038   -0.003    0.129   -0.131    9.561  3.403  0.031 
 H2 #12     N2 #2       3.260   -0.016    0.091   -0.106   -7.978  3.563  0.030 
 H2 #12     C1 #3       3.150    0.070    0.235   -0.164    5.125  3.793  0.025 
 H2 #12     H1 #11      2.600   -0.015    0.052   -0.067    3.807  2.792  0.021 
 H3 #13     C1 #3       2.818    0.433    0.769   -0.336    5.719  3.793  0.025 
 H3 #13     N3 #4       2.762    0.125    0.369   -0.243  -10.013  3.368  0.034 
 H3 #13     N4 #6       3.222   -0.031    0.059   -0.090   -3.860  3.368  0.034 
 H3 #13     C4 #10      3.207    0.045    0.191   -0.146    0.419  3.793  0.025 
 H4 #14     N2 #2       2.787    0.255    0.547   -0.292  -12.409  3.563  0.030 
 H4 #14     C1 #3       2.836    0.398    0.721   -0.323    5.682  3.793  0.025 
 H4 #14     N5 #7       3.222   -0.031    0.059   -0.090   -3.860  3.368  0.034 
 H4 #14     C3 #8       3.207    0.045    0.191   -0.146    0.419  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOBZEG

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          14
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  4 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    C1 #3         2    C2 #4         2
 C3 #5         3    O1 #6         7    C4 #7         2    C5 #8         2
 C6 #9         3    O2 #10        7    N1 #11       40    C7 #12        4
 N2 #13       42    N3 #14       39    N4 #15       66    N5 #16       66
 C8 #17       63    C9 #18       37    N6 #19       38    C10 #20      37
 C11 #21      37    C12 #22      37    C13 #23      37    C14 #24      63
 C15 #25      37    N7 #26       38    C16 #27      37    C17 #28      37
 C18 #29      37    C19 #30      37    H1 #31        5    H2 #32        5
 H3 #33        5    H4 #34        5    H5 #35        5    H6 #36        5
 H7 #37        5    H8 #38        5    H12 #39      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     C1 #3       C=C    C2 #4       C=C 
 C3 #5       C=OR   O1 #6       O=CR   C4 #7       C=C    C5 #8       C=C 
 C6 #9       C=OR   O2 #10      O=CR   N1 #11      NC=C   C7 #12      CSP 
 N2 #13      NSP    N3 #14      NPYL   N4 #15      N5B    N5 #16      N5B 
 C8 #17      C5A    C9 #18      CB     N6 #19      NPYD   C10 #20     CB  
 C11 #21     CB     C12 #22     CB     C13 #23     CB     C14 #24     C5A 
 C15 #25     CB     N7 #26      NPYD   C16 #27     CB     C17 #28     CB  
 C18 #29     CB     C19 #30     CB     H1 #31      HC     H2 #32      HC  
 H3 #33      HC     H4 #34      HC     H5 #35      HC     H6 #36      HC  
 H7 #37      HC     H8 #38      HC     H12 #39     HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    CL2 #2    -0.140    C1 #3      0.154    C2 #4      0.154
 C3 #5      0.541    O1 #6     -0.570    C4 #7      0.114    C5 #8      0.079
 C6 #9      0.541    O2 #10    -0.570    N1 #11    -0.660    C7 #12     0.492
 N2 #13    -0.557    N3 #14     0.463    N4 #15    -0.338    N5 #16    -0.338
 C8 #17     0.134    C9 #18     0.363    N6 #19    -0.620    C10 #20    0.160
 C11 #21   -0.150    C12 #22   -0.150    C13 #23   -0.150    C14 #24    0.134
 C15 #25    0.363    N7 #26    -0.620    C16 #27    0.160    C17 #28   -0.150
 C18 #29   -0.150    C19 #30   -0.150    H1 #31     0.150    H2 #32     0.150
 H3 #33     0.150    H4 #34     0.150    H5 #35     0.150    H6 #36     0.150
 H7 #37     0.150    H8 #38     0.150    H12 #39    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    O1 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    O2 #10     0.000    N1 #11     0.000    C7 #12     0.000
 N2 #13     0.000    N3 #14     0.000    N4 #15     0.000    N5 #16     0.000
 C8 #17     0.000    C9 #18     0.000    N6 #19     0.000    C10 #20    0.000
 C11 #21    0.000    C12 #22    0.000    C13 #23    0.000    C14 #24    0.000
 C15 #25    0.000    N7 #26     0.000    C16 #27    0.000    C17 #28    0.000
 C18 #29    0.000    C19 #30    0.000    H1 #31     0.000    H2 #32     0.000
 H3 #33     0.000    H4 #34     0.000    H5 #35     0.000    H6 #36     0.000
 H7 #37     0.000    H8 #38     0.000    H12 #39    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     95.02469
 
 Bond Stretching          4.61176
 Angle Bending           11.96521
 Out-of-Plane Bending    -0.46363
 Stretch-Bend             1.24165
 Bond Torsion
     Rotatable Bonds      2.87852
     Ring Bonds           0.58801
     Total Torsion        3.46653
 Nonbonded
     vdW Repulsion      111.16170
     vdW Attraction     -61.48807
     Net vdW             49.67363
 Electrostatic           24.52954
 
     RMS gradient =  1.77E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #3         12    2     0      1.733    1.720    0.013     0.037     3.390
 CL2 #2     C2 #4         12    2     0      1.732    1.720    0.012     0.033     3.390
 C1 #3      C2 #4          2    2     0      1.333    1.333    0.000     0.000     9.505
 C1 #3      C6 #9          2    3     1      1.482    1.468    0.014     0.061     4.565
 C2 #4      C3 #5          2    3     1      1.478    1.468    0.010     0.035     4.565
 C3 #5      O1 #6          3    7     0      1.231    1.222    0.009     0.075    12.950
 C3 #5      C4 #7          3    2     1      1.510    1.468    0.042     0.535     4.565
 C4 #7      C5 #8          2    2     0      1.346    1.333    0.013     0.117     9.505
 C4 #7      N1 #11         2   40     0      1.400    1.370    0.030     0.363     6.110
 C5 #8      C6 #9          2    3     1      1.485    1.468    0.017     0.092     4.565
 C5 #8      C7 #12         2    4     1      1.423    1.415    0.008     0.028     5.657
 C6 #9      O2 #10         3    7     0      1.227    1.222    0.005     0.027    12.950
 N1 #11     N3 #14        40   39     0      1.400    1.367    0.033     0.301     4.101
 N1 #11     H12 #39       40   28     0      1.027    1.018    0.009     0.040     6.576
 C7 #12     N2 #13         4   42     0      1.160    1.160    0.000     0.000    16.582
 N3 #14     C8 #17        39   63     0      1.390    1.364    0.026     0.282     6.301
 N3 #14     C14 #24       39   63     0      1.391    1.364    0.027     0.319     6.301
 N4 #15     N5 #16        66   66     0      1.364    1.368   -0.004     0.004     3.874
 N4 #15     C8 #17        66   63     0      1.323    1.313    0.010     0.060     8.326
 N5 #16     C14 #24       66   63     0      1.322    1.313    0.009     0.048     8.326
 C8 #17     C9 #18        63   37     1      1.466    1.436    0.030     0.310     5.178
 C9 #18     N6 #19        37   38     0      1.356    1.333    0.023     0.211     5.737
 C9 #18     C13 #23       37   37     0      1.394    1.374    0.020     0.149     5.573
 N6 #19     C10 #20       38   37     0      1.352    1.333    0.019     0.142     5.737
 C10 #20    C11 #21       37   37     0      1.384    1.374    0.010     0.039     5.573
 C10 #20    H1 #31        37    5     0      1.086    1.084    0.002     0.002     5.306
 C11 #21    C12 #22       37   37     0      1.388    1.374    0.014     0.079     5.573
 C11 #21    H2 #32        37    5     0      1.084    1.084    0.000     0.000     5.306
 C12 #22    C13 #23       37   37     0      1.393    1.374    0.019     0.135     5.573
 C12 #22    H3 #33        37    5     0      1.086    1.084    0.002     0.002     5.306
 C13 #23    H4 #34        37    5     0      1.086    1.084    0.002     0.002     5.306
 C14 #24    C15 #25       63   37     1      1.465    1.436    0.029     0.299     5.178
 C15 #25    N7 #26        37   38     0      1.356    1.333    0.023     0.210     5.737
 C15 #25    C19 #30       37   37     0      1.393    1.374    0.019     0.143     5.573
 N7 #26     C16 #27       38   37     0      1.354    1.333    0.021     0.172     5.737
 C16 #27    C17 #28       37   37     0      1.383    1.374    0.009     0.035     5.573
 C16 #27    H5 #35        37    5     0      1.087    1.084    0.003     0.004     5.306
 C17 #28    C18 #29       37   37     0      1.388    1.374    0.014     0.078     5.573
 C17 #28    H6 #36        37    5     0      1.085    1.084    0.001     0.000     5.306
 C18 #29    C19 #30       37   37     0      1.393    1.374    0.019     0.136     5.573
 C18 #29    H7 #37        37    5     0      1.087    1.084    0.003     0.003     5.306
 C19 #30    H8 #38        37    5     0      1.087    1.084    0.003     0.003     5.306

      TOTAL BOND STRAIN ENERGY =     4.6118


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #3      C2    12    2    2    0     122.886    120.132      2.754      0.152      0.931
 CL1  C1 #3      C6    12    2    3    1     116.190    114.732      1.458      0.046      0.997
 C2   C1 #3      C6     2    2    3    1     120.923    111.297      9.626      1.033      0.545
 CL2  C2 #4      C1    12    2    2    0     123.155    120.132      3.023      0.183      0.931
 CL2  C2 #4      C3    12    2    3    1     116.129    114.732      1.397      0.042      0.997
 C1   C2 #4      C3     2    2    3    1     120.716    111.297      9.419      0.990      0.545
 C2   C3 #5      O1     2    3    7    1     121.814    122.623     -0.809      0.013      0.936
 C2   C3 #5      C4     2    3    2    2     119.171    112.562      6.609      0.892      0.976
 O1   C3 #5      C4     7    3    2    1     119.004    122.623     -3.619      0.275      0.936
 C3   C4 #7      C5     3    2    2    1     118.340    111.297      7.043      0.563      0.545
 C3   C4 #7      N1     3    2   40    1     111.757    116.408     -4.651      0.501      1.024
 C5   C4 #7      N1     2    2   40    0     129.891    126.830      3.061      0.155      0.773
 C4   C5 #8      C6     2    2    3    1     121.949    111.297     10.652      1.255      0.545
 C4   C5 #8      C7     2    2    4    1     122.469    121.053      1.416      0.039      0.902
 C6   C5 #8      C7     3    2    4    2     115.578    119.739     -4.161      0.343      0.878
 C1   C6 #9      C5     2    3    2    2     118.216    112.562      5.654      0.657      0.976
 C1   C6 #9      O2     2    3    7    1     121.045    122.623     -1.578      0.052      0.936
 C5   C6 #9      O2     2    3    7    1     120.736    122.623     -1.887      0.074      0.936
 C4   N1 #11     N3     2   40   39    0     123.122    115.106      8.016      1.585      1.192
 C4   N1 #11     H12    2   40   28    0     110.697    111.053     -0.356      0.002      0.767
 N3   N1 #11     H12   39   40   28    0     110.282    110.951     -0.669      0.008      0.789
 C5   C7 #12     N2     2    4   42    1     178.856    180.000     -1.144      0.014      0.474
 N1   N3 #14     C8    40   39   63    0     126.562    126.832     -0.270      0.002      0.984
 N1   N3 #14     C14   40   39   63    0     127.598    126.832      0.766      0.013      0.984
 C8   N3 #14     C14   63   39   63    0     105.664    109.599     -3.935      0.402      1.152
 N5   N4 #15     C8    66   66   63    0     108.821    106.735      2.086      0.132      1.406
 N4   N5 #16     C14   66   66   63    0     108.749    106.735      2.014      0.123      1.406
 N3   C8 #17     N4    39   63   66    0     108.354    110.865     -2.511      0.142      1.012
 N3   C8 #17     C9    39   63   37    1     126.743    123.481      3.262      0.213      0.934
 N4   C8 #17     C9    66   63   37    1     124.898    128.130     -3.232      0.204      0.871
 C8   C9 #18     N6    63   37   38    1     117.416    114.910      2.506      0.146      1.076
 C8   C9 #18     C13   63   37   37    1     120.375    120.190      0.185      0.001      0.894
 N6   C9 #18     C13   38   37   37    0     122.209    126.139     -3.930      0.207      0.596
 C9   N6 #19     C10   37   38   37    0     117.356    115.406      1.950      0.089      1.085
 N6   C10 #20    C11   38   37   37    0     123.974    126.139     -2.165      0.062      0.596
 N6   C10 #20    H1    38   37    5    0     115.216    115.588     -0.372      0.002      0.693
 C11  C10 #20    H1    37   37    5    0     120.810    120.571      0.239      0.001      0.563
 C10  C11 #21    C12   37   37   37    0     118.096    119.977     -1.881      0.053      0.669
 C10  C11 #21    H2    37   37    5    0     120.817    120.571      0.246      0.001      0.563
 C12  C11 #21    H2    37   37    5    0     121.087    120.571      0.516      0.003      0.563
 C11  C12 #22    C13   37   37   37    0     119.242    119.977     -0.735      0.008      0.669
 C11  C12 #22    H3    37   37    5    0     120.562    120.571     -0.009      0.000      0.563
 C13  C12 #22    H3    37   37    5    0     120.195    120.571     -0.376      0.002      0.563
 C9   C13 #23    C12   37   37   37    0     119.122    119.977     -0.855      0.011      0.669
 C9   C13 #23    H4    37   37    5    0     120.711    120.571      0.140      0.000      0.563
 C12  C13 #23    H4    37   37    5    0     120.166    120.571     -0.405      0.002      0.563
 N3   C14 #24    N5    39   63   66    0     108.397    110.865     -2.468      0.137      1.012
 N3   C14 #24    C15   39   63   37    1     127.211    123.481      3.730      0.277      0.934
 N5   C14 #24    C15   66   63   37    1     124.388    128.130     -3.742      0.274      0.871
 C14  C15 #25    N7    63   37   38    1     117.329    114.910      2.419      0.136      1.076
 C14  C15 #25    C19   63   37   37    1     120.479    120.190      0.289      0.002      0.894
 N7   C15 #25    C19   38   37   37    0     122.188    126.139     -3.951      0.210      0.596
 C15  N7 #26     C16   37   38   37    0     117.370    115.406      1.964      0.090      1.085
 N7   C16 #27    C17   38   37   37    0     123.919    126.139     -2.220      0.065      0.596
 N7   C16 #27    H5    38   37    5    0     115.385    115.588     -0.203      0.001      0.693
 C17  C16 #27    H5    37   37    5    0     120.695    120.571      0.124      0.000      0.563
 C16  C17 #28    C18   37   37   37    0     118.087    119.977     -1.890      0.053      0.669
 C16  C17 #28    H6    37   37    5    0     120.843    120.571      0.272      0.001      0.563
 C18  C17 #28    H6    37   37    5    0     121.069    120.571      0.498      0.003      0.563
 C17  C18 #29    C19   37   37   37    0     119.293    119.977     -0.684      0.007      0.669
 C17  C18 #29    H7    37   37    5    0     120.515    120.571     -0.056      0.000      0.563
 C19  C18 #29    H7    37   37    5    0     120.189    120.571     -0.382      0.002      0.563
 C15  C19 #30    C18   37   37   37    0     119.121    119.977     -0.856      0.011      0.669
 C15  C19 #30    H8    37   37    5    0     120.785    120.571      0.214      0.001      0.563
 C18  C19 #30    H8    37   37    5    0     120.092    120.571     -0.479      0.003      0.563

     TOTAL ANGLE STRAIN ENERGY =    11.9652


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #3      C2    12    2    2    0     122.886      2.754      0.013      0.043      0.500
 C2   C1 #3      CL1    2    2   12    0     122.886      2.754      0.000      0.001      0.300
 CL1  C1 #3      C6    12    2    3    1     116.190      1.458      0.013      0.023      0.500
 C6   C1 #3      CL1    3    2   12    1     116.190      1.458      0.014      0.015      0.300
 C2   C1 #3      C6     2    2    3    2     120.923      9.626      0.000      0.002      0.155
 C6   C1 #3      C2     3    2    2    2     120.923      9.626      0.014      0.038      0.112
 CL2  C2 #4      C1    12    2    2    0     123.155      3.023      0.012      0.045      0.500
 C1   C2 #4      CL2    2    2   12    0     123.155      3.023      0.000      0.001      0.300
 CL2  C2 #4      C3    12    2    3    1     116.129      1.397      0.012      0.021      0.500
 C3   C2 #4      CL2    3    2   12    1     116.129      1.397      0.010      0.011      0.300
 C1   C2 #4      C3     2    2    3    2     120.716      9.419      0.000      0.002      0.155
 C3   C2 #4      C1     3    2    2    2     120.716      9.419      0.010      0.028      0.112
 C2   C3 #5      O1     2    3    7    1     121.814     -0.809      0.010     -0.005      0.214
 O1   C3 #5      C2     7    3    2    1     121.814     -0.809      0.009     -0.015      0.794
 C2   C3 #5      C4     2    3    2    3     119.171      6.609      0.010      0.052      0.300
 C4   C3 #5      C2     2    3    2    3     119.171      6.609      0.042      0.210      0.300
 O1   C3 #5      C4     7    3    2    1     119.004     -3.619      0.009     -0.065      0.794
 C4   C3 #5      O1     2    3    7    1     119.004     -3.619      0.042     -0.082      0.214
 C3   C4 #7      C5     3    2    2    2     118.340      7.043      0.042      0.083      0.112
 C5   C4 #7      C3     2    2    3    2     118.340      7.043      0.013      0.036      0.155
 C3   C4 #7      N1     3    2   40    1     111.757     -4.651      0.042     -0.147      0.300
 N1   C4 #7      C3    40    2    3    1     111.757     -4.651      0.030     -0.104      0.300
 C5   C4 #7      N1     2    2   40    0     129.891      3.061      0.013      0.029      0.289
 N1   C4 #7      C5    40    2    2    0     129.891      3.061      0.030      0.089      0.390
 C4   C5 #8      C6     2    2    3    2     121.949     10.652      0.013      0.055      0.155
 C6   C5 #8      C4     3    2    2    2     121.949     10.652      0.017      0.051      0.112
 C4   C5 #8      C7     2    2    4    2     122.469      1.416      0.013      0.014      0.300
 C7   C5 #8      C4     4    2    2    2     122.469      1.416      0.008      0.009      0.300
 C6   C5 #8      C7     3    2    4    3     115.578     -4.161      0.017     -0.054      0.300
 C7   C5 #8      C6     4    2    3    3     115.578     -4.161      0.008     -0.026      0.300
 C1   C6 #9      C5     2    3    2    3     118.216      5.654      0.014      0.059      0.300
 C5   C6 #9      C1     2    3    2    3     118.216      5.654      0.017      0.073      0.300
 C1   C6 #9      O2     2    3    7    1     121.045     -1.578      0.014     -0.012      0.214
 O2   C6 #9      C1     7    3    2    1     121.045     -1.578      0.005     -0.017      0.794
 C5   C6 #9      O2     2    3    7    1     120.736     -1.887      0.017     -0.017      0.214
 O2   C6 #9      C5     7    3    2    1     120.736     -1.887      0.005     -0.020      0.794
 C4   N1 #11     N3     2   40   39    0     123.122      8.016      0.030      0.179      0.300
 N3   N1 #11     C4    39   40    2    0     123.122      8.016      0.033      0.199      0.300
 C4   N1 #11     H12    2   40   28    0     110.697     -0.356      0.030     -0.009      0.342
 H12  N1 #11     C4    28   40    2    0     110.697     -0.356      0.009     -0.001      0.156
 N3   N1 #11     H12   39   40   28    0     110.282     -0.669      0.033     -0.017      0.300
 H12  N1 #11     N3    28   40   39    0     110.282     -0.669      0.009     -0.002      0.100
 N1   N3 #14     C8    40   39   63    0     126.562     -0.270      0.033     -0.007      0.300
 C8   N3 #14     N1    63   39   40    0     126.562     -0.270      0.026     -0.005      0.300
 N1   N3 #14     C14   40   39   63    0     127.598      0.766      0.033      0.019      0.300
 C14  N3 #14     N1    63   39   40    0     127.598      0.766      0.027      0.016      0.300
 C8   N3 #14     C14   63   39   63    0     105.664     -3.935      0.026     -0.119      0.469
 C14  N3 #14     C8    63   39   63    0     105.664     -3.935      0.027     -0.126      0.469
 N5   N4 #15     C8    66   66   63    0     108.821      2.086     -0.004     -0.002      0.077
 C8   N4 #15     N5    63   66   66    0     108.821      2.086      0.010      0.012      0.234
 N4   N5 #16     C14   66   66   63    0     108.749      2.014     -0.004     -0.002      0.077
 C14  N5 #16     N4    63   66   66    0     108.749      2.014      0.009      0.011      0.234
 N3   C8 #17     N4    39   63   66    0     108.354     -2.511      0.026     -0.070      0.436
 N4   C8 #17     N3    66   63   39    0     108.354     -2.511      0.010     -0.033      0.525
 N3   C8 #17     C9    39   63   37    1     126.743      3.262      0.026      0.063      0.300
 C9   C8 #17     N3    37   63   39    1     126.743      3.262      0.030      0.073      0.300
 N4   C8 #17     C9    66   63   37    1     124.898     -3.232      0.010     -0.025      0.300
 C9   C8 #17     N4    37   63   66    1     124.898     -3.232      0.030     -0.072      0.300
 C8   C9 #18     N6    63   37   38    2     117.416      2.506      0.030      0.056      0.300
 N6   C9 #18     C8    38   37   63    2     117.416      2.506      0.023      0.044      0.300
 C8   C9 #18     C13   63   37   37    2     120.375      0.185      0.030      0.004      0.300
 C13  C9 #18     C8    37   37   63    2     120.375      0.185      0.020      0.003      0.300
 N6   C9 #18     C13   38   37   37    0     122.209     -3.930      0.023      0.106     -0.466
 C13  C9 #18     N6    37   37   38    0     122.209     -3.930      0.020      0.082     -0.424
 C9   N6 #19     C10   37   38   37    0     117.356      1.950      0.023     -0.039     -0.342
 C10  N6 #19     C9    37   38   37    0     117.356      1.950      0.019     -0.032     -0.342
 N6   C10 #20    C11   38   37   37    0     123.974     -2.165      0.019      0.048     -0.466
 C11  C10 #20    N6    37   37   38    0     123.974     -2.165      0.010      0.023     -0.424
 N6   C10 #20    H1    38   37    5    0     115.216     -0.372      0.019     -0.007      0.389
 H1   C10 #20    N6     5   37   38    0     115.216     -0.372      0.002     -0.001      0.267
 C11  C10 #20    H1    37   37    5    0     120.810      0.239      0.010      0.001      0.250
 H1   C10 #20    C11    5   37   37    0     120.810      0.239      0.002      0.000      0.279
 C10  C11 #21    C12   37   37   37    0     118.096     -1.881      0.010      0.019     -0.411
 C12  C11 #21    C10   37   37   37    0     118.096     -1.881      0.014      0.028     -0.411
 C10  C11 #21    H2    37   37    5    0     120.817      0.246      0.010      0.002      0.250
 H2   C11 #21    C10    5   37   37    0     120.817      0.246      0.000      0.000      0.279
 C12  C11 #21    H2    37   37    5    0     121.087      0.516      0.014      0.005      0.250
 H2   C11 #21    C12    5   37   37    0     121.087      0.516      0.000      0.000      0.279
 C11  C12 #22    C13   37   37   37    0     119.242     -0.735      0.014      0.011     -0.411
 C13  C12 #22    C11   37   37   37    0     119.242     -0.735      0.019      0.014     -0.411
 C11  C12 #22    H3    37   37    5    0     120.562     -0.009      0.014      0.000      0.250
 H3   C12 #22    C11    5   37   37    0     120.562     -0.009      0.002      0.000      0.279
 C13  C12 #22    H3    37   37    5    0     120.195     -0.376      0.019     -0.004      0.250
 H3   C12 #22    C13    5   37   37    0     120.195     -0.376      0.002     -0.001      0.279
 C9   C13 #23    C12   37   37   37    0     119.122     -0.855      0.020      0.017     -0.411
 C12  C13 #23    C9    37   37   37    0     119.122     -0.855      0.019      0.016     -0.411
 C9   C13 #23    H4    37   37    5    0     120.711      0.140      0.020      0.002      0.250
 H4   C13 #23    C9     5   37   37    0     120.711      0.140      0.002      0.000      0.279
 C12  C13 #23    H4    37   37    5    0     120.166     -0.405      0.019     -0.005      0.250
 H4   C13 #23    C12    5   37   37    0     120.166     -0.405      0.002     -0.001      0.279
 N3   C14 #24    N5    39   63   66    0     108.397     -2.468      0.027     -0.074      0.436
 N5   C14 #24    N3    66   63   39    0     108.397     -2.468      0.009     -0.029      0.525
 N3   C14 #24    C15   39   63   37    1     127.211      3.730      0.027      0.077      0.300
 C15  C14 #24    N3    37   63   39    1     127.211      3.730      0.029      0.082      0.300
 N5   C14 #24    C15   66   63   37    1     124.388     -3.742      0.009     -0.025      0.300
 C15  C14 #24    N5    37   63   66    1     124.388     -3.742      0.029     -0.082      0.300
 C14  C15 #25    N7    63   37   38    2     117.329      2.419      0.029      0.053      0.300
 N7   C15 #25    C14   38   37   63    2     117.329      2.419      0.023      0.042      0.300
 C14  C15 #25    C19   63   37   37    2     120.479      0.289      0.029      0.006      0.300
 C19  C15 #25    C14   37   37   63    2     120.479      0.289      0.019      0.004      0.300
 N7   C15 #25    C19   38   37   37    0     122.188     -3.951      0.023      0.107     -0.466
 C19  C15 #25    N7    37   37   38    0     122.188     -3.951      0.019      0.081     -0.424
 C15  N7 #26     C16   37   38   37    0     117.370      1.964      0.023     -0.039     -0.342
 C16  N7 #26     C15   37   38   37    0     117.370      1.964      0.021     -0.035     -0.342
 N7   C16 #27    C17   38   37   37    0     123.919     -2.220      0.021      0.054     -0.466
 C17  C16 #27    N7    37   37   38    0     123.919     -2.220      0.009      0.022     -0.424
 N7   C16 #27    H5    38   37    5    0     115.385     -0.203      0.021     -0.004      0.389
 H5   C16 #27    N7     5   37   38    0     115.385     -0.203      0.003      0.000      0.267
 C17  C16 #27    H5    37   37    5    0     120.695      0.124      0.009      0.001      0.250
 H5   C16 #27    C17    5   37   37    0     120.695      0.124      0.003      0.000      0.279
 C16  C17 #28    C18   37   37   37    0     118.087     -1.890      0.009      0.018     -0.411
 C18  C17 #28    C16   37   37   37    0     118.087     -1.890      0.014      0.028     -0.411
 C16  C17 #28    H6    37   37    5    0     120.843      0.272      0.009      0.002      0.250
 H6   C17 #28    C16    5   37   37    0     120.843      0.272      0.001      0.000      0.279
 C18  C17 #28    H6    37   37    5    0     121.069      0.498      0.014      0.004      0.250
 H6   C17 #28    C18    5   37   37    0     121.069      0.498      0.001      0.000      0.279
 C17  C18 #29    C19   37   37   37    0     119.293     -0.684      0.014      0.010     -0.411
 C19  C18 #29    C17   37   37   37    0     119.293     -0.684      0.019      0.013     -0.411
 C17  C18 #29    H7    37   37    5    0     120.515     -0.056      0.014      0.000      0.250
 H7   C18 #29    C17    5   37   37    0     120.515     -0.056      0.003      0.000      0.279
 C19  C18 #29    H7    37   37    5    0     120.189     -0.382      0.019     -0.004      0.250
 H7   C18 #29    C19    5   37   37    0     120.189     -0.382      0.003     -0.001      0.279
 C15  C19 #30    C18   37   37   37    0     119.121     -0.856      0.019      0.017     -0.411
 C18  C19 #30    C15   37   37   37    0     119.121     -0.856      0.019      0.017     -0.411
 C15  C19 #30    H8    37   37    5    0     120.785      0.214      0.019      0.003      0.250
 H8   C19 #30    C15    5   37   37    0     120.785      0.214      0.003      0.000      0.279
 C18  C19 #30    H8    37   37    5    0     120.092     -0.479      0.019     -0.006      0.250
 H8   C19 #30    C18    5   37   37    0     120.092     -0.479      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2417


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   C2   C6 #9         12  2  2  3        -0.306       0.000      0.020
 CL1  C1   C6   C2 #4         12  2  3  2         0.286       0.000      0.020
 C2   C1   C6   CL1 #1         2  2  3 12        -0.300       0.000      0.020
 CL2  C2   C1   C3 #5         12  2  2  3         0.000       0.000      0.020
 CL2  C2   C3   C1 #3         12  2  3  2         0.000       0.000      0.020
 C1   C2   C3   CL2 #2         2  2  3 12         0.000       0.000      0.020
 C2   C3   O1   C4 #7          2  3  7  2         1.027       0.003      0.130
 C2   C3   C4   O1 #6          2  3  2  7        -1.000       0.003      0.130
 O1   C3   C4   C2 #4          7  3  2  2         0.998       0.003      0.130
 C3   C4   C5   N1 #11         3  2  2 40         1.083       0.001      0.020
 C3   C4   N1   C5 #8          3  2 40  2        -1.026       0.000      0.020
 C5   C4   N1   C3 #5          2  2 40  3         1.242       0.001      0.020
 C4   C5   C6   C7 #12         2  2  3  4         0.652       0.000      0.020
 C4   C5   C7   C6 #9          2  2  4  3        -0.656       0.000      0.020
 C6   C5   C7   C4 #7          3  2  4  2         0.614       0.000      0.020
 C1   C6   C5   O2 #10         2  3  2  7         0.509       0.001      0.130
 C1   C6   O2   C5 #8          2  3  7  2        -0.524       0.001      0.130
 C5   C6   O2   C1 #3          2  3  7  2         0.522       0.001      0.130
 C4   N1   N3   H12 #39        2 40 39 28       -42.690      -0.200     -0.005
 C4   N1   H12  N3 #14         2 40 28 39        37.375      -0.153     -0.005
 N3   N1   H12  C4 #7         39 40 28  2       -37.257      -0.152     -0.005
 N1   N3   C8   C14 #24       40 39 63 63         4.387       0.008      0.020
 N1   N3   C14  C8 #17        40 39 63 63        -4.448       0.009      0.020
 C8   N3   C14  N1 #11        63 39 63 40         3.659       0.006      0.020
 N3   C8   N4   C9 #18        39 63 66 37         0.632       0.000      0.050
 N3   C8   C9   N4 #15        39 63 37 66        -0.749       0.001      0.050
 N4   C8   C9   N3 #14        66 63 37 39         0.731       0.001      0.050
 C8   C9   N6   C13 #23       63 37 38 37         0.063       0.000      0.035
 C8   C9   C13  N6 #19        63 37 37 38        -0.065       0.000      0.035
 N6   C9   C13  C8 #17        38 37 37 63         0.066       0.000      0.035
 N6   C10  C11  H1 #31        38 37 37  5         0.000       0.000      0.046
 N6   C10  H1   C11 #21       38 37  5 37         0.000       0.000      0.046
 C11  C10  H1   N6 #19        37 37  5 38         0.000       0.000      0.046
 C10  C11  C12  H2 #32        37 37 37  5         0.104       0.000      0.015
 C10  C11  H2   C12 #22       37 37  5 37        -0.107       0.000      0.015
 C12  C11  H2   C10 #20       37 37  5 37         0.108       0.000      0.015
 C11  C12  C13  H3 #33        37 37 37  5         0.166       0.000      0.015
 C11  C12  H3   C13 #23       37 37  5 37        -0.168       0.000      0.015
 C13  C12  H3   C11 #21       37 37  5 37         0.168       0.000      0.015
 C9   C13  C12  H4 #34        37 37 37  5        -0.374       0.000      0.015
 C9   C13  H4   C12 #22       37 37  5 37         0.380       0.000      0.015
 C12  C13  H4   C9 #18        37 37  5 37        -0.378       0.000      0.015
 N3   C14  N5   C15 #25       39 63 66 37         0.588       0.000      0.050
 N3   C14  C15  N5 #16        39 63 37 66        -0.701       0.001      0.050
 N5   C14  C15  N3 #14        66 63 37 39         0.676       0.001      0.050
 C14  C15  N7   C19 #30       63 37 38 37        -0.615       0.000      0.035
 C14  C15  C19  N7 #26        63 37 37 38         0.634       0.000      0.035
 N7   C15  C19  C14 #24       38 37 37 63        -0.646       0.000      0.035
 N7   C16  C17  H5 #35        38 37 37  5         0.333       0.000      0.046
 N7   C16  H5   C17 #28       38 37  5 37        -0.306       0.000      0.046
 C17  C16  H5   N7 #26        37 37  5 38         0.321       0.000      0.046
 C16  C17  C18  H6 #36        37 37 37  5         0.347       0.000      0.015
 C16  C17  H6   C18 #29       37 37  5 37        -0.357       0.000      0.015
 C18  C17  H6   C16 #27       37 37  5 37         0.357       0.000      0.015
 C17  C18  C19  H7 #37        37 37 37  5         0.579       0.000      0.015
 C17  C18  H7   C19 #30       37 37  5 37        -0.586       0.000      0.015
 C19  C18  H7   C17 #28       37 37  5 37         0.584       0.000      0.015
 C15  C19  C18  H8 #38        37 37 37  5        -0.405       0.000      0.015
 C15  C19  H8   C18 #29       37 37  5 37         0.412       0.000      0.015
 C18  C19  H8   C15 #25       37 37  5 37        -0.409       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4636


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #3      C2 #4      CL2      12   2   2  12     0      -0.258     0.000   0.000  12.000   0.000
 CL1  C1 #3      C2 #4      C3       12   2   2   3     0     179.714     0.000   0.000  12.000   0.000
 CL1  C1 #3      C6 #9      C5       12   2   3   2     1     174.226     0.025   0.000   2.500   0.000
 CL1  C1 #3      C6 #9      O2       12   2   3   7     1      -5.180     0.020   0.000   2.500   0.000
 CL2  C2 #4      C1 #3      C6       12   2   2   3     0    -179.901     0.000   0.000  12.000   0.000
 CL2  C2 #4      C3 #5      O1       12   2   3   7     1       5.845     0.026   0.000   2.500   0.000
 CL2  C2 #4      C3 #5      C4       12   2   3   2     1    -172.979     0.037   0.000   2.500   0.000
 C1   C2 #4      C3 #5      O1        2   2   3   7     1    -174.129     0.022   0.362   1.978   0.000
 C1   C2 #4      C3 #5      C4        2   2   3   2     1       7.048     0.038   0.000   2.500   0.000
 C1   C6 #9      C5 #8      C4        2   3   2   2     1       4.966     0.019   0.000   2.500   0.000
 C1   C6 #9      C5 #8      C7        2   3   2   4     1    -175.757     0.014   0.000   2.500   0.000
 C2   C1 #3      C6 #9      C5        2   2   3   2     1      -6.108     0.028   0.000   2.500   0.000
 C2   C1 #3      C6 #9      O2        2   2   3   7     1     174.486     0.019   0.362   1.978   0.000
 C2   C3 #5      C4 #7      C5        2   3   2   2     1      -8.032     0.049   0.000   2.500   0.000
 C2   C3 #5      C4 #7      N1        2   3   2  40     1     173.134     0.036   0.000   2.500   0.000
 C3   C2 #4      C1 #3      C6        3   2   2   3     0       0.071     0.000   0.000  12.000   0.000
 C3   C4 #7      C5 #8      C6        3   2   2   3     0       1.999     0.015   0.000  12.000   0.000
 C3   C4 #7      C5 #8      C7        3   2   2   4     0    -177.228     0.028   0.000  12.000   0.000
 C3   C4 #7      N1 #11     N3        3   2  40  39     2    -143.644     1.265   0.000   3.600   0.000
 C3   C4 #7      N1 #11     H12       3   2  40  28     2     -10.097     0.111   0.000   3.600   0.000
 O1   C3 #5      C4 #7      C5        7   3   2   2     1     173.111     0.030   0.362   1.978   0.000
 O1   C3 #5      C4 #7      N1        7   3   2  40     1      -5.723     0.025   0.000   2.500   0.000
 C4   C5 #8      C6 #9      O2        2   2   3   7     1    -175.626     0.012   0.362   1.978   0.000
 C4   N1 #11     N3 #14     C8        2  40  39  63     0    -110.725     0.000   0.000   0.000   0.000
 C4   N1 #11     N3 #14     C14       2  40  39  63     0      74.816     0.000   0.000   0.000   0.000
 C5   C4 #7      N1 #11     N3        2   2  40  39     0      37.693     1.383   0.000   3.700   0.000
 C5   C4 #7      N1 #11     H12       2   2  40  28     0     171.241     0.060   0.000   3.756  -0.530
 C6   C5 #8      C4 #7      N1        3   2   2  40     0    -179.412     0.001   0.000  12.000   0.000
 O2   C6 #9      C5 #8      C7        7   3   2   4     1       3.651     0.010   0.000   2.500   0.000
 N1   C4 #7      C5 #8      C7       40   2   2   4     0       1.361     0.007   0.000  12.000   0.000
 N1   N3 #14     C8 #17     N4       40  39  63  66     0    -176.509     0.015   0.000   4.000   0.000
 N1   N3 #14     C8 #17     C9       40  39  63  37     0       4.280     0.022   0.000   4.000   0.000
 N1   N3 #14     C14 #24    N5       40  39  63  66     0     176.619     0.014   0.000   4.000   0.000
 N1   N3 #14     C14 #24    C15      40  39  63  37     0      -2.643     0.009   0.000   4.000   0.000
 N3   C8 #17     N4 #15     N5       39  63  66  66     0       0.513     0.001   0.000   7.000   0.000
 N3   C8 #17     C9 #18     N6       39  63  37  38     1      -5.658     0.017   0.000   1.800   0.000
 N3   C8 #17     C9 #18     C13      39  63  37  37     1     174.416     0.017   0.000   1.800   0.000
 N3   C14 #24    N5 #16     N4       39  63  66  66     0      -0.957     0.002   0.000   7.000   0.000
 N3   C14 #24    C15 #25    N7       39  63  37  38     1       0.332     0.000   0.000   1.800   0.000
 N3   C14 #24    C15 #25    C19      39  63  37  37     1     179.618     0.000   0.000   1.800   0.000
 N4   N5 #16     C14 #24    C15      66  66  63  37     0     178.330     0.006   0.000   7.000   0.000
 N4   C8 #17     N3 #14     C14      66  63  39  63     0      -1.066     0.001   0.000   4.000   0.000
 N4   C8 #17     C9 #18     N6       66  63  37  38     1     175.255     0.012   0.000   1.800   0.000
 N4   C8 #17     C9 #18     C13      66  63  37  37     1      -4.672     0.012   0.000   1.800   0.000
 N5   N4 #15     C8 #17     C9       66  66  63  37     0     179.743     0.000   0.000   7.000   0.000
 N5   C14 #24    N3 #14     C8       66  63  39  63     0       1.239     0.002   0.000   4.000   0.000
 N5   C14 #24    C15 #25    N7       66  63  37  38     1    -178.819     0.001   0.000   1.800   0.000
 N5   C14 #24    C15 #25    C19      66  63  37  37     1       0.467     0.000   0.000   1.800   0.000
 C8   N3 #14     N1 #11     H12      63  39  40  28     0     115.565     0.000   0.000   0.000   0.000
 C8   N3 #14     C14 #24    C15      63  39  63  37     0    -178.023     0.005   0.000   4.000   0.000
 C8   N4 #15     N5 #16     C14      63  66  66  63     0       0.280     0.000   0.000   7.000   0.000
 C8   C9 #18     N6 #19     C10      63  37  38  37     0    -179.867     0.000   0.000   7.000   0.000
 C8   C9 #18     C13 #23    C12      63  37  37  37     0     179.965     0.000   0.000   7.000   0.000
 C8   C9 #18     C13 #23    H4       63  37  37   5     0      -0.470     0.000   0.000   7.000   0.000
 C9   C8 #17     N3 #14     C14      37  63  39  63     0     179.723     0.000   0.000   4.000   0.000
 C9   N6 #19     C10 #20    C11      37  38  37  37     0      -0.100     0.000   0.000   7.000   0.000
 C9   N6 #19     C10 #20    H1       37  38  37   5     0     179.853     0.000   0.000   7.000   0.000
 C9   C13 #23    C12 #22    C11      37  37  37  37     0      -0.104     0.000   0.000   7.000   0.000
 C9   C13 #23    C12 #22    H3       37  37  37   5     0     179.703     0.000   0.000   7.000   0.000
 N6   C9 #18     C13 #23    C12      38  37  37  37     0       0.042     0.000   0.000   7.000   0.000
 N6   C9 #18     C13 #23    H4       38  37  37   5     0     179.607     0.000   0.000   7.000   0.000
 N6   C10 #20    C11 #21    C12      38  37  37  37     0       0.038     0.000   0.000   7.000   0.000
 N6   C10 #20    C11 #21    H2       38  37  37   5     0    -179.841     0.000   0.000   7.000   0.000
 C10  N6 #19     C9 #18     C13      37  38  37  37     0       0.059     0.000   0.000   7.000   0.000
 C10  C11 #21    C12 #22    C13      37  37  37  37     0       0.067     0.000   0.000   7.000   0.000
 C10  C11 #21    C12 #22    H3       37  37  37   5     0    -179.740     0.000   0.000   7.000   0.000
 C11  C12 #22    C13 #23    H4       37  37  37   5     0    -179.672     0.000   0.000   7.000   0.000
 C12  C11 #21    C10 #20    H1       37  37  37   5     0    -179.912     0.000   0.000   7.000   0.000
 C13  C12 #22    C11 #21    H2       37  37  37   5     0     179.945     0.000   0.000   7.000   0.000
 C14  N3 #14     N1 #11     H12      63  39  40  28     0     -58.894     0.000   0.000   0.000   0.000
 C14  C15 #25    N7 #26     C16      63  37  38  37     0     177.567     0.013   0.000   7.000   0.000
 C14  C15 #25    C19 #30    C18      63  37  37  37     0    -178.534     0.005   0.000   7.000   0.000
 C14  C15 #25    C19 #30    H8       63  37  37   5     0       0.994     0.002   0.000   7.000   0.000
 C15  N7 #26     C16 #27    C17      37  38  37  37     0       1.644     0.006   0.000   7.000   0.000
 C15  N7 #26     C16 #27    H5       37  38  37   5     0    -177.987     0.009   0.000   7.000   0.000
 C15  C19 #30    C18 #29    C17      37  37  37  37     0       0.424     0.000   0.000   7.000   0.000
 C15  C19 #30    C18 #29    H7       37  37  37   5     0     179.754     0.000   0.000   7.000   0.000
 N7   C15 #25    C19 #30    C18      38  37  37  37     0       0.717     0.001   0.000   7.000   0.000
 N7   C15 #25    C19 #30    H8       38  37  37   5     0    -179.755     0.000   0.000   7.000   0.000
 N7   C16 #27    C17 #28    C18      38  37  37  37     0      -0.555     0.001   0.000   7.000   0.000
 N7   C16 #27    C17 #28    H6       38  37  37   5     0     179.849     0.000   0.000   7.000   0.000
 C16  N7 #26     C15 #25    C19      37  38  37  37     0      -1.706     0.006   0.000   7.000   0.000
 C16  C17 #28    C18 #29    C19      37  37  37  37     0      -0.505     0.001   0.000   7.000   0.000
 C16  C17 #28    C18 #29    H7       37  37  37   5     0    -179.833     0.000   0.000   7.000   0.000
 C17  C18 #29    C19 #30    H8       37  37  37   5     0    -179.107     0.002   0.000   7.000   0.000
 C18  C17 #28    C16 #27    H5       37  37  37   5     0     179.058     0.002   0.000   7.000   0.000
 C19  C18 #29    C17 #28    H6       37  37  37   5     0     179.090     0.002   0.000   7.000   0.000
 H1   C10 #20    C11 #21    H2        5  37  37   5     0       0.209     0.000   0.000   7.000   0.000
 H2   C11 #21    C12 #22    H3        5  37  37   5     0       0.138     0.000   0.000   7.000   0.000
 H3   C12 #22    C13 #23    H4        5  37  37   5     0       0.136     0.000   0.000   7.000   0.000
 H5   C16 #27    C17 #28    H6        5  37  37   5     0      -0.538     0.001   0.000   7.000   0.000
 H6   C17 #28    C18 #29    H7        5  37  37   5     0      -0.238     0.000   0.000   7.000   0.000
 H7   C18 #29    C19 #30    H8        5  37  37   5     0       0.223     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.4665


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    77.082    49.674   111.162   -61.488    24.530     2.879

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      3.221    2.116    4.712   -2.595    1.492  4.089  0.276 
 C3 #5      CL1 #1      4.075   -0.136    0.121   -0.257   -4.574  4.038  0.136 
 O1 #6      CL2 #2      2.937    1.558    3.027   -1.470    6.653  3.845  0.128 
 O1 #6      C1 #3       3.561   -0.027    0.200   -0.226   -6.070  3.916  0.061 
 C4 #7      CL1 #1      4.631   -0.099    0.032   -0.131   -1.136  4.142  0.136 
 C4 #7      CL2 #2      4.134   -0.136    0.140   -0.276   -0.953  4.142  0.136 
 C4 #7      C1 #3       2.905    2.682    4.132   -1.450    1.489  4.193  0.068 
 C5 #8      CL1 #1      4.108   -0.136    0.152   -0.288   -0.666  4.142  0.136 
 C5 #8      CL2 #2      4.603   -0.102    0.035   -0.137   -0.793  4.142  0.136 
 C5 #8      C2 #4       2.877    2.964    4.505   -1.541    1.043  4.193  0.068 
 C5 #8      O1 #6       3.555   -0.025    0.204   -0.229   -3.127  3.916  0.061 
 C6 #9      CL2 #2      4.081   -0.135    0.119   -0.254   -4.567  4.038  0.136 
 C6 #9      C3 #5       2.850    1.882    3.062   -1.181   25.153  3.984  0.068 
 C6 #9      O1 #6       4.078   -0.055    0.024   -0.079  -24.817  3.776  0.066 
 O2 #10     CL1 #1      2.925    1.648    3.157   -1.509    6.680  3.845  0.128 
 O2 #10     C2 #4       3.557   -0.025    0.203   -0.228   -6.077  3.916  0.061 
 O2 #10     C3 #5       4.075   -0.055    0.024   -0.080  -24.836  3.776  0.066 
 O2 #10     C4 #7       3.578   -0.031    0.189   -0.219   -4.477  3.916  0.061 
 N1 #11     C1 #3       4.286   -0.061    0.033   -0.094   -7.805  4.055  0.068 
 N1 #11     C2 #4       3.775   -0.049    0.167   -0.217   -6.636  4.055  0.068 
 N1 #11     O1 #6       2.638    2.124    3.406   -1.282   34.858  3.717  0.070 
 N1 #11     C6 #9       3.824   -0.068    0.101   -0.169  -22.961  3.938  0.070 
 C7 #12     C1 #3       3.813   -0.034    0.210   -0.244    4.899  4.174  0.068 
 C7 #12     C2 #4       4.295   -0.065    0.047   -0.112    5.807  4.174  0.068 
 C7 #12     C3 #5       3.793   -0.049    0.165   -0.214   17.258  4.073  0.067 
 C7 #12     O2 #10      2.737    2.057    3.250   -1.194  -25.062  3.889  0.062 
 C7 #12     N1 #11      3.011    1.128    2.033   -0.906  -26.428  4.032  0.068 
 N2 #13     C4 #7       3.493    0.067    0.426   -0.359   -4.480  4.055  0.068 
 N2 #13     C6 #9       3.496    0.003    0.306   -0.303  -21.178  3.938  0.070 
 N2 #13     O2 #10      3.479   -0.055    0.161   -0.215   29.879  3.717  0.070 
 N2 #13     N1 #11      3.789   -0.071    0.101   -0.171   31.801  3.890  0.072 
 N3 #14     C3 #5       3.662   -0.041    0.201   -0.242   16.818  3.984  0.070 
 N3 #14     O1 #6       3.915   -0.065    0.043   -0.107  -22.112  3.776  0.068 
 N3 #14     C5 #8       3.113    0.893    1.706   -0.813    2.895  4.095  0.069 
 N3 #14     C6 #9       4.555   -0.046    0.012   -0.058   18.079  3.984  0.070 
 N3 #14     C7 #12      3.072    1.002    1.863   -0.861   24.247  4.073  0.069 
 N3 #14     N2 #13      3.483    0.010    0.330   -0.320  -24.251  3.938  0.072 
 N4 #15     C4 #7       4.546   -0.040    0.010   -0.050   -2.794  3.955  0.063 
 N4 #15     N1 #11      3.554   -0.059    0.147   -0.206   15.420  3.767  0.070 
 N4 #15     C7 #12      4.184   -0.056    0.028   -0.084  -13.048  3.930  0.064 
 N4 #15     N2 #13      3.950   -0.065    0.038   -0.103   15.636  3.767  0.070 
 N5 #16     C4 #7       4.442   -0.045    0.014   -0.059   -2.859  3.955  0.063 
 N5 #16     N1 #11      3.560   -0.060    0.144   -0.204   15.396  3.767  0.070 
 N5 #16     C7 #12      4.383   -0.047    0.015   -0.062  -12.464  3.930  0.064 
 N5 #16     N2 #13      4.346   -0.044    0.011   -0.055   14.229  3.767  0.070 
 C8 #17     C4 #7       3.536    0.133    0.544   -0.411    1.061  4.193  0.068 
 C8 #17     C5 #8       3.923   -0.052    0.157   -0.210    0.886  4.193  0.068 
 C8 #17     C7 #12      3.416    0.264    0.762   -0.498    6.295  4.174  0.068 
 C8 #17     N2 #13      3.400    0.155    0.582   -0.427   -7.159  4.055  0.068 
 C9 #18     C4 #7       4.031   -0.064    0.112   -0.176    3.379  4.193  0.068 
 C9 #18     C5 #8       4.311   -0.066    0.047   -0.113    2.195  4.193  0.068 
 C9 #18     N1 #11      3.102    0.809    1.579   -0.771  -18.931  4.055  0.068 
 C9 #18     C7 #12      3.700    0.005    0.302   -0.297   15.817  4.174  0.068 
 C9 #18     N2 #13      3.562    0.022    0.338   -0.316  -18.592  4.055  0.068 
 C9 #18     N5 #16      3.604   -0.029    0.202   -0.231   -8.366  3.955  0.063 
 N6 #19     C4 #7       3.577   -0.010    0.259   -0.269   -6.494  3.995  0.065 
 N6 #19     C5 #8       3.960   -0.065    0.073   -0.139   -4.077  3.995  0.065 
 N6 #19     N1 #11      2.817    1.369    2.390   -1.022   47.399  3.816  0.072 
 N6 #19     C7 #12      3.665   -0.042    0.181   -0.223  -27.276  3.971  0.066 
 N6 #19     N2 #13      3.824   -0.072    0.070   -0.141   29.610  3.816  0.072 
 N6 #19     N3 #14      2.925    0.991    1.856   -0.866  -24.042  3.869  0.071 
 N6 #19     N4 #15      3.652   -0.072    0.079   -0.151   14.103  3.680  0.072 
 C10 #20    C4 #7       4.665   -0.050    0.017   -0.067    1.289  4.193  0.068 
 C10 #20    N1 #11      4.072   -0.068    0.064   -0.132   -8.506  4.055  0.068 
 C10 #20    C7 #12      4.562   -0.054    0.021   -0.076    5.669  4.174  0.068 
 C10 #20    N2 #13      4.602   -0.046    0.013   -0.059   -6.363  4.055  0.068 
 C10 #20    N3 #14      4.276   -0.064    0.039   -0.104    5.689  4.095  0.069 
 C10 #20    C8 #17      3.646    0.044    0.381   -0.337    1.439  4.193  0.068 
 C11 #21    C8 #17      4.215   -0.068    0.064   -0.131   -1.559  4.193  0.068 
 C11 #21    C9 #18      2.749    4.635    6.691   -2.056   -4.845  4.193  0.068 
 C12 #22    N4 #15      4.322   -0.050    0.020   -0.070    3.852  3.955  0.063 
 C12 #22    C8 #17      3.750   -0.009    0.272   -0.281   -1.312  4.193  0.068 
 C12 #22    N6 #19      2.795    2.326    3.639   -1.313    8.141  3.995  0.065 
 C13 #23    N1 #11      4.486   -0.052    0.018   -0.070    7.247  4.055  0.068 
 C13 #23    C7 #12      4.640   -0.051    0.017   -0.068   -5.227  4.174  0.068 
 C13 #23    N2 #13      4.185   -0.065    0.045   -0.110    6.552  4.055  0.068 
 C13 #23    N3 #14      3.789   -0.046    0.182   -0.229   -4.507  4.095  0.069 
 C13 #23    N4 #15      2.931    1.143    2.018   -0.875    4.237  3.955  0.063 
 C13 #23    N5 #16      4.267   -0.053    0.023   -0.076    3.901  3.955  0.063 
 C13 #23    C10 #20     2.720    5.110    7.308   -2.197   -2.158  4.193  0.068 
 C14 #24    C3 #5       4.335   -0.060    0.032   -0.092    5.472  4.095  0.067 
 C14 #24    C4 #7       3.316    0.490    1.112   -0.622    1.130  4.193  0.068 
 C14 #24    C5 #8       3.865   -0.042    0.189   -0.231    0.899  4.193  0.068 
 C14 #24    C7 #12      3.803   -0.032    0.217   -0.249    5.662  4.174  0.068 
 C14 #24    N2 #13      4.114   -0.067    0.056   -0.123   -5.931  4.055  0.068 
 C14 #24    C9 #18      3.647    0.043    0.379   -0.336    3.265  4.193  0.068 
 C14 #24    N6 #19      4.261   -0.057    0.028   -0.086   -6.375  3.995  0.065 
 C14 #24    C13 #23     4.667   -0.050    0.017   -0.067   -1.410  4.193  0.068 
 C15 #25    C3 #5       4.204   -0.065    0.048   -0.113   15.335  4.095  0.067 
 C15 #25    O1 #6       4.371   -0.045    0.015   -0.059  -15.542  3.916  0.061 
 C15 #25    C4 #7       3.600    0.076    0.442   -0.366    3.778  4.193  0.068 
 C15 #25    C5 #8       4.217   -0.068    0.063   -0.131    2.243  4.193  0.068 
 C15 #25    N1 #11      3.132    0.703    1.426   -0.724  -18.749  4.055  0.068 
 C15 #25    C7 #12      4.504   -0.057    0.025   -0.082   13.027  4.174  0.068 
 C15 #25    N4 #15      3.599   -0.028    0.205   -0.233   -8.377  3.955  0.063 
 C15 #25    C8 #17      3.648    0.042    0.378   -0.336    3.264  4.193  0.068 
 N7 #26     C2 #4       4.010   -0.065    0.062   -0.128   -7.829  3.995  0.065 
 N7 #26     C3 #5       3.159    0.280    0.791   -0.511  -34.727  3.869  0.068 
 N7 #26     O1 #6       3.272   -0.023    0.259   -0.282   35.330  3.624  0.072 
 N7 #26     C4 #7       2.996    1.020    1.862   -0.843   -7.732  3.995  0.065 
 N7 #26     C5 #8       3.796   -0.058    0.125   -0.183   -4.251  3.995  0.065 
 N7 #26     N1 #11      2.854    1.160    2.100   -0.940   46.797  3.816  0.072 
 N7 #26     C7 #12      4.502   -0.045    0.013   -0.058  -22.257  3.971  0.066 
 N7 #26     N3 #14      2.931    0.965    1.820   -0.855  -23.996  3.869  0.071 
 N7 #26     N5 #16      3.647   -0.072    0.080   -0.152   14.120  3.680  0.072 
 N7 #26     C8 #17      4.264   -0.057    0.028   -0.085   -6.371  3.995  0.065 
 C16 #27    CL2 #2      4.770   -0.086    0.022   -0.108   -1.543  4.142  0.136 
 C16 #27    C2 #4       4.312   -0.066    0.047   -0.113    1.881  4.193  0.068 
 C16 #27    C3 #5       3.809   -0.048    0.167   -0.215    7.452  4.095  0.067 
 C16 #27    O1 #6       3.819   -0.060    0.084   -0.143   -7.828  3.916  0.061 
 C16 #27    C4 #7       4.049   -0.065    0.106   -0.170    1.483  4.193  0.068 
 C16 #27    C5 #8       4.772   -0.045    0.013   -0.058    0.875  4.193  0.068 
 C16 #27    N1 #11      4.111   -0.067    0.057   -0.124   -8.427  4.055  0.068 
 C16 #27    N3 #14      4.283   -0.064    0.039   -0.103    5.679  4.095  0.069 
 C16 #27    C14 #24     3.646    0.043    0.380   -0.337    1.439  4.193  0.068 
 C17 #28    C14 #24     4.215   -0.068    0.063   -0.131   -1.559  4.193  0.068 
 C17 #28    C15 #25     2.750    4.620    6.671   -2.051   -4.843  4.193  0.068 
 C18 #29    N5 #16      4.311   -0.051    0.021   -0.071    3.861  3.955  0.063 
 C18 #29    C14 #24     3.751   -0.009    0.272   -0.281   -1.312  4.193  0.068 
 C18 #29    N7 #26      2.794    2.332    3.647   -1.315    8.143  3.995  0.065 
 C19 #30    N1 #11      4.517   -0.050    0.017   -0.067    7.199  4.055  0.068 
 C19 #30    N3 #14      3.796   -0.047    0.179   -0.226   -4.499  4.095  0.069 
 C19 #30    N4 #15      4.259   -0.053    0.024   -0.077    3.909  3.955  0.063 
 C19 #30    N5 #16      2.921    1.196    2.091   -0.895    4.252  3.955  0.063 
 C19 #30    C8 #17      4.666   -0.050    0.017   -0.067   -1.410  4.193  0.068 
 C19 #30    C16 #27     2.721    5.098    7.292   -2.194   -2.157  4.193  0.068 
 H1 #31     C9 #18      3.275    0.022    0.150   -0.128    4.078  3.793  0.025 
 H1 #31     C12 #22     3.374    0.000    0.105   -0.105   -1.637  3.793  0.025 
 H1 #31     C13 #23     3.806   -0.025    0.024   -0.048   -1.938  3.793  0.025 
 H2 #32     C9 #18      3.833   -0.024    0.021   -0.046    4.657  3.793  0.025 
 H2 #32     N6 #19      3.387   -0.032    0.040   -0.072   -6.738  3.450  0.032 
 H2 #32     C13 #23     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H2 #32     H1 #31      2.496    0.046    0.180   -0.134    2.201  2.970  0.022 
 H3 #33     C9 #18      3.391   -0.003    0.099   -0.102    3.941  3.793  0.025 
 H3 #33     C10 #20     3.372    0.000    0.106   -0.106    1.747  3.793  0.025 
 H3 #33     H2 #32      2.500    0.044    0.176   -0.132    2.197  2.970  0.022 
 H4 #34     N4 #15      2.632    0.292    0.624   -0.332   -6.279  3.368  0.034 
 H4 #34     C8 #17      2.710    0.693    1.125   -0.432    1.807  3.793  0.025 
 H4 #34     N6 #19      3.386   -0.032    0.040   -0.072   -6.740  3.450  0.032 
 H4 #34     C10 #20     3.807   -0.025    0.023   -0.048    2.067  3.793  0.025 
 H4 #34     C11 #21     3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H4 #34     H3 #33      2.485    0.052    0.189   -0.138    2.211  2.970  0.022 
 H5 #35     CL2 #2      3.892   -0.049    0.029   -0.077   -1.769  3.713  0.053 
 H5 #35     C2 #4       3.765   -0.025    0.027   -0.052    2.016  3.793  0.025 
 H5 #35     C3 #5       3.482   -0.025    0.047   -0.072    7.632  3.633  0.027 
 H5 #35     O1 #6       3.402   -0.034    0.023   -0.057   -8.225  3.280  0.036 
 H5 #35     C15 #25     3.279    0.021    0.148   -0.127    4.074  3.793  0.025 
 H5 #35     C18 #29     3.374    0.000    0.105   -0.105   -1.637  3.793  0.025 
 H5 #35     C19 #30     3.807   -0.025    0.023   -0.048   -1.937  3.793  0.025 
 H6 #36     C15 #25     3.834   -0.024    0.021   -0.046    4.655  3.793  0.025 
 H6 #36     N7 #26      3.389   -0.032    0.040   -0.072   -6.735  3.450  0.032 
 H6 #36     C19 #30     3.393   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H6 #36     H5 #35      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H7 #37     C15 #25     3.391   -0.003    0.099   -0.102    3.941  3.793  0.025 
 H7 #37     C16 #27     3.371    0.000    0.106   -0.106    1.747  3.793  0.025 
 H7 #37     H6 #36      2.500    0.044    0.177   -0.132    2.198  2.970  0.022 
 H8 #38     N5 #16      2.621    0.310    0.651   -0.341   -6.304  3.368  0.034 
 H8 #38     C14 #24     2.713    0.684    1.113   -0.429    1.805  3.793  0.025 
 H8 #38     N7 #26      3.387   -0.032    0.040   -0.072   -6.739  3.450  0.032 
 H8 #38     C16 #27     3.808   -0.025    0.023   -0.048    2.066  3.793  0.025 
 H8 #38     C17 #28     3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H8 #38     H7 #37      2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H12 #39    C3 #5       2.373    0.854    1.405   -0.551   22.253  3.299  0.033 
 H12 #39    O1 #6       2.111    0.016    0.115   -0.098  -35.035  2.443  0.019 
 H12 #39    C5 #8       3.294   -0.030    0.047   -0.078    2.366  3.403  0.031 
 H12 #39    C8 #17      3.127   -0.018    0.090   -0.109    4.186  3.403  0.031 
 H12 #39    C14 #24     2.799    0.111    0.334   -0.223    4.669  3.403  0.031 
 H12 #39    C15 #25     3.127   -0.018    0.090   -0.109   15.175  3.403  0.031 
 H12 #39    N7 #26      2.639   -0.017    0.011   -0.028  -30.621  2.540  0.018 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOCWUU

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    C2 #3        64    C3 #4        64
 C4 #5        63    N1 #6        39    C5 #7        63    C6 #8        64
 C7 #9        64    C8 #10       63    C9 #11        4    N2 #12       42
 O1 #13        7    C10 #14       3    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    C2 #3       C5B    C3 #4       C5B 
 C4 #5       C5A    N1 #6       NPYL   C5 #7       C5A    C6 #8       C5B 
 C7 #9       C5B    C8 #10      C5A    C9 #11      CSP    N2 #12      NSP 
 O1 #13      O=CR   C10 #14     C=OR   H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2     -0.036    C2 #3      0.019    C3 #4     -0.150
 C4 #5     -0.110    N1 #6      0.379    C5 #7     -0.237    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.302    C9 #11     0.538    N2 #12    -0.557
 O1 #13    -0.570    C10 #14    0.595    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.060    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    N1 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    N2 #12     0.000
 O1 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.67330
 
 Bond Stretching          1.85455
 Angle Bending            5.03773
 Out-of-Plane Bending     0.17155
 Stretch-Bend            -0.39287
 Bond Torsion
     Rotatable Bonds      9.23514
     Ring Bonds           2.16452
     Total Torsion       11.39967
 Nonbonded
     vdW Repulsion       29.41469
     vdW Attraction     -19.67908
     Net vdW              9.73561
 Electrostatic            2.86707
 
     RMS gradient =  1.10E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.706    1.717   -0.011     0.032     3.589
 S1 #1      C4 #5         44   63     0      1.710    1.717   -0.007     0.015     3.589
 C1 #2      C2 #3         63   64     0      1.381    1.377    0.004     0.007     7.118
 C1 #2      N1 #6         63   39     1      1.407    1.369    0.038     0.589     6.137
 C2 #3      C3 #4         64   64     0      1.432    1.418    0.014     0.061     4.313
 C2 #3      C9 #11        64    4     1      1.434    1.422    0.012     0.058     5.492
 C3 #4      C4 #5         64   63     0      1.378    1.377    0.001     0.000     7.118
 C3 #4      H1 #15        64    5     0      1.084    1.080    0.004     0.007     5.506
 C4 #5      H2 #16        63    5     0      1.082    1.080    0.002     0.002     5.531
 N1 #6      C5 #7         39   63     0      1.396    1.364    0.032     0.439     6.301
 N1 #6      C8 #10        39   63     0      1.391    1.364    0.027     0.302     6.301
 C5 #7      C6 #8         63   64     0      1.387    1.377    0.010     0.052     7.118
 C5 #7      C10 #14       63    3     1      1.446    1.423    0.023     0.197     5.468
 C6 #8      C7 #9         64   64     0      1.406    1.418   -0.012     0.046     4.313
 C6 #8      H4 #18        64    5     0      1.084    1.080    0.004     0.005     5.506
 C7 #9      C8 #10        64   63     0      1.374    1.377   -0.003     0.004     7.118
 C7 #9      H5 #19        64    5     0      1.083    1.080    0.003     0.003     5.506
 C8 #10     H6 #20        63    5     0      1.082    1.080    0.002     0.002     5.531
 C9 #11     N2 #12         4   42     0      1.161    1.160    0.001     0.001    16.582
 O1 #13     C10 #14        7    3     0      1.227    1.222    0.005     0.027    12.950
 C10 #14    H3 #17         3    5     0      1.104    1.101    0.003     0.004     4.650

      TOTAL BOND STRAIN ENERGY =     1.8545


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.006     88.495      3.511      0.517      1.962
 S1   C1 #2      C2    44   63   64    0     112.419    108.480      3.939      0.282      0.853
 S1   C1 #2      N1    44   63   39    1     118.151    114.126      4.025      0.395      1.144
 C2   C1 #2      N1    64   63   39    1     129.415    123.441      5.974      0.707      0.943
 C1   C2 #3      C3    63   64   64    0     111.232    108.239      2.993      0.167      0.866
 C1   C2 #3      C9    63   64    4    1     125.552    123.889      1.663      0.051      0.845
 C3   C2 #3      C9    64   64    4    1     123.065    126.131     -3.066      0.169      0.804
 C2   C3 #4      C4    64   64   63    0     112.366    108.239      4.127      0.314      0.866
 C2   C3 #4      H1    64   64    5    0     124.604    127.405     -2.801      0.096      0.546
 C4   C3 #4      H1    63   64    5    0     123.014    126.170     -3.156      0.112      0.501
 S1   C4 #5      C3    44   63   64    0     111.814    108.480      3.334      0.203      0.853
 S1   C4 #5      H2    44   63    5    0     120.316    126.141     -5.825      0.304      0.393
 C3   C4 #5      H2    64   63    5    0     127.855    131.721     -3.866      0.194      0.577
 C1   N1 #6      C5    63   39   63    1     128.468    128.078      0.390      0.003      0.887
 C1   N1 #6      C8    63   39   63    1     125.033    128.078     -3.045      0.184      0.887
 C5   N1 #6      C8    63   39   63    0     106.470    109.599     -3.129      0.253      1.152
 N1   C5 #7      C6    39   63   64    0     108.103    107.255      0.848      0.013      0.813
 N1   C5 #7      C10   39   63    3    1     126.452    125.395      1.057      0.022      0.900
 C6   C5 #7      C10   64   63    3    1     125.296    130.065     -4.769      0.395      0.766
 C5   C6 #8      C7    63   64   64    0     107.991    108.239     -0.248      0.001      0.866
 C5   C6 #8      H4    63   64    5    0     125.666    126.170     -0.504      0.003      0.501
 C7   C6 #8      H4    64   64    5    0     126.123    127.405     -1.282      0.020      0.546
 C6   C7 #9      C8    64   64   63    0     106.818    108.239     -1.421      0.039      0.866
 C6   C7 #9      H5    64   64    5    0     127.361    127.405     -0.044      0.000      0.546
 C8   C7 #9      H5    63   64    5    0     125.809    126.170     -0.361      0.001      0.501
 N1   C8 #10     C7    39   63   64    0     109.739    107.255      2.484      0.108      0.813
 N1   C8 #10     H6    39   63    5    0     120.747    121.127     -0.380      0.002      0.617
 C7   C8 #10     H6    64   63    5    0     129.290    131.721     -2.431      0.076      0.577
 C2   C9 #11     N2    64    4   42    1     177.853    180.000     -2.147      0.048      0.473
 C5   C10 #14    O1    63    3    7    1     125.191    126.456     -1.265      0.037      1.036
 C5   C10 #14    H3    63    3    5    1     115.173    118.000     -2.827      0.100      0.559
 O1   C10 #14    H3     7    3    5    0     119.586    123.439     -3.853      0.224      0.670

     TOTAL ANGLE STRAIN ENERGY =     5.0377


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.006      3.511     -0.011     -0.057      0.591
 C4   S1 #1      C1    63   44   63    0      92.006      3.511     -0.007     -0.039      0.591
 S1   C1 #2      C2    44   63   64    0     112.419      3.939     -0.011     -0.063      0.581
 C2   C1 #2      S1    64   63   44    0     112.419      3.939      0.004      0.016      0.426
 S1   C1 #2      N1    44   63   39    1     118.151      4.025     -0.011     -0.056      0.500
 N1   C1 #2      S1    39   63   44    1     118.151      4.025      0.038      0.115      0.300
 C2   C1 #2      N1    64   63   39    1     129.415      5.974      0.004      0.017      0.300
 N1   C1 #2      C2    39   63   64    1     129.415      5.974      0.038      0.171      0.300
 C1   C2 #3      C3    63   64   64    0     111.232      2.993      0.004      0.006      0.206
 C3   C2 #3      C1    64   64   63    0     111.232      2.993      0.014      0.003      0.030
 C1   C2 #3      C9    63   64    4    1     125.552      1.663      0.004      0.005      0.300
 C9   C2 #3      C1     4   64   63    1     125.552      1.663      0.012      0.015      0.300
 C3   C2 #3      C9    64   64    4    1     123.065     -3.066      0.014     -0.033      0.300
 C9   C2 #3      C3     4   64   64    1     123.065     -3.066      0.012     -0.028      0.300
 C2   C3 #4      C4    64   64   63    0     112.366      4.127      0.014      0.004      0.030
 C4   C3 #4      C2    63   64   64    0     112.366      4.127      0.001      0.002      0.206
 C2   C3 #4      H1    64   64    5    0     124.604     -2.801      0.014     -0.037      0.369
 H1   C3 #4      C2     5   64   64    0     124.604     -2.801      0.004     -0.003      0.085
 C4   C3 #4      H1    63   64    5    0     123.014     -3.156      0.001     -0.003      0.345
 H1   C3 #4      C4     5   64   63    0     123.014     -3.156      0.004     -0.003      0.086
 S1   C4 #5      C3    44   63   64    0     111.814      3.334     -0.007     -0.036      0.581
 C3   C4 #5      S1    64   63   44    0     111.814      3.334      0.001      0.003      0.426
 S1   C4 #5      H2    44   63    5    0     120.316     -5.825     -0.007      0.049      0.446
 H2   C4 #5      S1     5   63   44    0     120.316     -5.825      0.002      0.000     -0.015
 C3   C4 #5      H2    64   63    5    0     127.855     -3.866      0.001     -0.003      0.370
 H2   C4 #5      C3     5   63   64    0     127.855     -3.866      0.002     -0.001      0.055
 C1   N1 #6      C5    63   39   63    1     128.468      0.390      0.038      0.011      0.300
 C5   N1 #6      C1    63   39   63    1     128.468      0.390      0.032      0.009      0.300
 C1   N1 #6      C8    63   39   63    1     125.033     -3.045      0.038     -0.087      0.300
 C8   N1 #6      C1    63   39   63    1     125.033     -3.045      0.027     -0.061      0.300
 C5   N1 #6      C8    63   39   63    0     106.470     -3.129      0.032     -0.118      0.469
 C8   N1 #6      C5    63   39   63    0     106.470     -3.129      0.027     -0.098      0.469
 N1   C5 #7      C6    39   63   64    0     108.103      0.848      0.032      0.029      0.422
 C6   C5 #7      N1    64   63   39    0     108.103      0.848      0.010      0.009      0.409
 N1   C5 #7      C10   39   63    3    1     126.452      1.057      0.032      0.026      0.300
 C10  C5 #7      N1     3   63   39    1     126.452      1.057      0.023      0.018      0.300
 C6   C5 #7      C10   64   63    3    1     125.296     -4.769      0.010     -0.036      0.300
 C10  C5 #7      C6     3   63   64    1     125.296     -4.769      0.023     -0.082      0.300
 C5   C6 #8      C7    63   64   64    0     107.991     -0.248      0.010     -0.001      0.206
 C7   C6 #8      C5    64   64   63    0     107.991     -0.248     -0.012      0.000      0.030
 C5   C6 #8      H4    63   64    5    0     125.666     -0.504      0.010     -0.004      0.345
 H4   C6 #8      C5     5   64   63    0     125.666     -0.504      0.004      0.000      0.086
 C7   C6 #8      H4    64   64    5    0     126.123     -1.282     -0.012      0.014      0.369
 H4   C6 #8      C7     5   64   64    0     126.123     -1.282      0.004     -0.001      0.085
 C6   C7 #9      C8    64   64   63    0     106.818     -1.421     -0.012      0.001      0.030
 C8   C7 #9      C6    63   64   64    0     106.818     -1.421     -0.003      0.002      0.206
 C6   C7 #9      H5    64   64    5    0     127.361     -0.044     -0.012      0.000      0.369
 H5   C7 #9      C6     5   64   64    0     127.361     -0.044      0.003      0.000      0.085
 C8   C7 #9      H5    63   64    5    0     125.809     -0.361     -0.003      0.001      0.345
 H5   C7 #9      C8     5   64   63    0     125.809     -0.361      0.003      0.000      0.086
 N1   C8 #10     C7    39   63   64    0     109.739      2.484      0.027      0.070      0.422
 C7   C8 #10     N1    64   63   39    0     109.739      2.484     -0.003     -0.007      0.409
 N1   C8 #10     H6    39   63    5    0     120.747     -0.380      0.027     -0.017      0.654
 H6   C8 #10     N1     5   63   39    0     120.747     -0.380      0.002      0.000      0.009
 C7   C8 #10     H6    64   63    5    0     129.290     -2.431     -0.003      0.006      0.370
 H6   C8 #10     C7     5   63   64    0     129.290     -2.431      0.002     -0.001      0.055
 C5   C10 #14    O1    63    3    7    2     125.191     -1.265      0.023     -0.022      0.300
 O1   C10 #14    C5     7    3   63    2     125.191     -1.265      0.005     -0.005      0.300
 C5   C10 #14    H3    63    3    5    2     115.173     -2.827      0.023     -0.049      0.300
 H3   C10 #14    C5     5    3   63    2     115.173     -2.827      0.003     -0.002      0.100
 O1   C10 #14    H3     7    3    5    0     119.586     -3.853      0.005     -0.042      0.805
 H3   C10 #14    O1     5    3    7    0     119.586     -3.853      0.003     -0.001      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3929


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   N1 #6         44 63 64 39        -1.142       0.001      0.050
 S1   C1   N1   C2 #3         44 63 39 64         1.197       0.002      0.050
 C2   C1   N1   S1 #1         64 63 39 44        -1.366       0.002      0.050
 C1   C2   C3   C9 #11        63 64 64  4        -3.556       0.011      0.040
 C1   C2   C9   C3 #4         63 64  4 64         4.075       0.015      0.040
 C3   C2   C9   C1 #2         64 64  4 63        -3.955       0.014      0.040
 C2   C3   C4   H1 #15        64 64 63  5        -1.181       0.000      0.006
 C2   C3   H1   C4 #5         64 64  5 63         1.326       0.000      0.006
 C4   C3   H1   C2 #3         63 64  5 64        -1.302       0.000      0.006
 S1   C4   C3   H2 #16        44 63 64  5         1.148       0.000      0.014
 S1   C4   H2   C3 #4         44 63  5 64        -1.235       0.000      0.014
 C3   C4   H2   S1 #1         64 63  5 44         1.350       0.001      0.014
 C1   N1   C5   C8 #10        63 39 63 63        -1.811       0.001      0.020
 C1   N1   C8   C5 #7         63 39 63 63         1.732       0.001      0.020
 C5   N1   C8   C1 #2         63 39 63 63        -1.479       0.001      0.020
 N1   C5   C6   C10 #14       39 63 64  3        -3.432       0.013      0.050
 N1   C5   C10  C6 #8         39 63  3 64         4.057       0.018      0.050
 C6   C5   C10  N1 #6         64 63  3 39        -3.998       0.018      0.050
 C5   C6   C7   H4 #18        63 64 64  5        -4.167       0.002      0.006
 C5   C6   H4   C7 #9         63 64  5 64         4.880       0.003      0.006
 C7   C6   H4   C5 #7         64 64  5 63        -4.908       0.003      0.006
 C6   C7   C8   H5 #19        64 64 63  5        -0.997       0.000      0.006
 C6   C7   H5   C8 #10        64 64  5 63         1.201       0.000      0.006
 C8   C7   H5   C6 #8         63 64  5 64        -1.177       0.000      0.006
 N1   C8   C7   H6 #20        39 63 64  5        -4.254       0.008      0.019
 N1   C8   H6   C7 #9         39 63  5 64         4.659       0.009      0.019
 C7   C8   H6   N1 #6         64 63  5 39        -5.175       0.011      0.019
 C5   C10  O1   H3 #17        63  3  7  5         2.322       0.013      0.113
 C5   C10  H3   O1 #13        63  3  5  7        -2.097       0.011      0.113
 O1   C10  H3   C5 #7          7  3  5 63         2.183       0.012      0.113

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1715


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      C3       44  63  64  64     0      -3.976     0.034   0.000   7.000   0.000
 S1   C1 #2      C2 #3      C9       44  63  64   4     0     171.652     0.148   0.000   7.000   0.000
 S1   C1 #2      N1 #6      C5       44  63  39  63     1     145.400     1.935   0.000   6.000   0.000
 S1   C1 #2      N1 #6      C8       44  63  39  63     1     -36.813     2.154   0.000   6.000   0.000
 S1   C4 #5      C3 #4      C2       44  63  64  64     0       0.954     0.002   0.000   7.000   0.000
 S1   C4 #5      C3 #4      H1       44  63  64   5     0    -177.638     0.012   0.000   7.000   0.000
 C1   S1 #1      C4 #5      C3       63  44  63  64     0      -2.730     0.016   0.000   7.000   0.000
 C1   S1 #1      C4 #5      H2       63  44  63   5     0     178.600     0.004   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4       63  64  64  63     0       1.928     0.008   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H1       63  64  64   5     0    -179.507     0.001   0.000   7.000   0.000
 C1   N1 #6      C5 #7      C6       63  39  63  64     0     168.589     0.157   0.000   4.000   0.000
 C1   N1 #6      C5 #7      C10      63  39  63   3     0     -15.679     0.292   0.000   4.000   0.000
 C1   N1 #6      C8 #10     C7       63  39  63  64     0    -169.545     0.132   0.000   4.000   0.000
 C1   N1 #6      C8 #10     H6       63  39  63   5     0       5.504     0.037   0.000   4.000   0.000
 C2   C1 #2      S1 #1      C4       64  63  44  63     0       3.883     0.032   0.000   7.000   0.000
 C2   C1 #2      N1 #6      C5       64  63  39  63     1     -36.150     2.088   0.000   6.000   0.000
 C2   C1 #2      N1 #6      C8       64  63  39  63     1     141.638     2.311   0.000   6.000   0.000
 C2   C3 #4      C4 #5      H2       64  64  63   5     0     179.500     0.001   0.000   7.000   0.000
 C3   C2 #3      C1 #2      N1       64  64  63  39     0     177.502     0.013   0.000   7.000   0.000
 C4   S1 #1      C1 #2      N1       63  44  63  39     0    -177.412     0.014   0.000   7.000   0.000
 C4   C3 #4      C2 #3      C9       63  64  64   4     0    -173.828     0.081   0.000   7.000   0.000
 N1   C1 #2      C2 #3      C9       39  63  64   4     0      -6.870     0.100   0.000   7.000   0.000
 N1   C5 #7      C6 #8      C7       39  63  64  64     0       6.974     0.103   0.000   7.000   0.000
 N1   C5 #7      C6 #8      H4       39  63  64   5     0    -178.157     0.007   0.000   7.000   0.000
 N1   C5 #7      C10 #14    O1       39  63   3   7     1     -14.437     0.155   0.000   2.500   0.000
 N1   C5 #7      C10 #14    H3       39  63   3   5     1     168.129     0.106   0.000   2.500   0.000
 N1   C8 #10     C7 #9      C6       39  63  64  64     0      -4.401     0.041   0.000   7.000   0.000
 N1   C8 #10     C7 #9      H5       39  63  64   5     0     176.829     0.021   0.000   7.000   0.000
 C5   N1 #6      C8 #10     C7       63  39  63  64     0       8.648     0.090   0.000   4.000   0.000
 C5   N1 #6      C8 #10     H6       63  39  63   5     0    -176.303     0.017   0.000   4.000   0.000
 C5   C6 #8      C7 #9      C8       63  64  64  63     0      -1.624     0.006   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H5       63  64  64   5     0     177.121     0.018   0.000   7.000   0.000
 C6   C5 #7      N1 #6      C8       64  63  39  63     0      -9.522     0.109   0.000   4.000   0.000
 C6   C5 #7      C10 #14    O1       64  63   3   7     1     160.590     0.276   0.000   2.500   0.000
 C6   C5 #7      C10 #14    H3       64  63   3   5     1     -16.844     0.210   0.000   2.500   0.000
 C6   C7 #9      C8 #10     H6       64  64  63   5     0    -178.902     0.003   0.000   7.000   0.000
 C7   C6 #8      C5 #7      C10      64  64  63   3     0    -168.819     0.263   0.000   7.000   0.000
 C8   N1 #6      C5 #7      C10      63  39  63   3     0     166.210     0.227   0.000   4.000   0.000
 C8   C7 #9      C6 #8      H4       63  64  64   5     0    -176.463     0.027   0.000   7.000   0.000
 C9   C2 #3      C3 #4      H1        4  64  64   5     0       4.738     0.048   0.000   7.000   0.000
 C10  C5 #7      C6 #8      H4        3  63  64   5     0       6.049     0.078   0.000   7.000   0.000
 H1   C3 #4      C4 #5      H2        5  64  63   5     0       0.908     0.002   0.000   7.000   0.000
 H4   C6 #8      C7 #9      H5        5  64  64   5     0       2.282     0.011   0.000   7.000   0.000
 H5   C7 #9      C8 #10     H6        5  64  63   5     0       2.328     0.012   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.3997


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    21.838     9.736    29.415   -19.679     2.867     9.235

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      C3 #4       3.696   -0.021    0.247   -0.269   -3.781  4.095  0.069 
 N1 #6      C4 #5       3.820   -0.052    0.165   -0.217   -2.684  4.095  0.069 
 C5 #7      S1 #1       3.956   -0.086    0.365   -0.451    1.177  4.286  0.134 
 C5 #7      C2 #3       3.223    0.755    1.502   -0.747   -0.342  4.193  0.068 
 C5 #7      C3 #4       4.557   -0.056    0.023   -0.078    2.558  4.193  0.068 
 C6 #8      S1 #1       4.872   -0.090    0.025   -0.115    0.810  4.286  0.134 
 C6 #8      C1 #2       3.620    0.061    0.414   -0.353    0.366  4.193  0.068 
 C6 #8      C2 #3       4.454   -0.060    0.031   -0.091   -0.210  4.193  0.068 
 C7 #9      S1 #1       4.484   -0.124    0.075   -0.199    0.879  4.286  0.134 
 C7 #9      C1 #2       3.608    0.070    0.430   -0.361    0.368  4.193  0.068 
 C7 #9      C2 #3       4.700   -0.049    0.015   -0.064   -0.199  4.193  0.068 
 C8 #10     S1 #1       3.143    2.770    4.759   -1.989    1.882  4.286  0.134 
 C8 #10     C2 #3       3.720    0.004    0.300   -0.296   -0.379  4.193  0.068 
 C8 #10     C3 #4       4.754   -0.046    0.013   -0.059    3.127  4.193  0.068 
 C8 #10     C4 #5       4.609   -0.053    0.020   -0.073    2.365  4.193  0.068 
 C9 #11     S1 #1       3.962   -0.094    0.339   -0.433   -2.672  4.268  0.133 
 C9 #11     C4 #5       3.690    0.010    0.312   -0.302   -3.941  4.174  0.068 
 C9 #11     N1 #6       3.112    0.838    1.630   -0.792   16.072  4.073  0.069 
 C9 #11     C5 #7       3.290    0.514    1.148   -0.634  -12.656  4.174  0.068 
 C9 #11     C6 #8       4.452   -0.059    0.029   -0.089   -5.954  4.174  0.068 
 C9 #11     C8 #10      4.342   -0.064    0.041   -0.105  -12.271  4.174  0.068 
 N2 #12     C1 #2       3.573    0.016    0.325   -0.309    1.379  4.055  0.068 
 N2 #12     C3 #4       3.588    0.009    0.310   -0.301    5.721  4.055  0.068 
 N2 #12     N1 #6       3.914   -0.072    0.078   -0.150  -17.698  3.938  0.072 
 N2 #12     C5 #7       3.764   -0.047    0.173   -0.221   11.477  4.055  0.068 
 O1 #13     S1 #1       4.404   -0.091    0.037   -0.128    3.399  4.040  0.113 
 O1 #13     C1 #2       3.087    0.462    1.032   -0.570    2.172  3.916  0.061 
 O1 #13     C2 #3       3.038    0.590    1.220   -0.631   -1.164  3.916  0.061 
 O1 #13     C3 #4       4.057   -0.058    0.039   -0.097    6.913  3.916  0.061 
 O1 #13     N1 #6       2.997    0.463    1.072   -0.610  -17.667  3.776  0.068 
 O1 #13     C6 #8       3.628   -0.041    0.159   -0.200    5.790  3.916  0.061 
 O1 #13     C8 #10      4.270   -0.049    0.020   -0.069   13.215  3.916  0.061 
 O1 #13     C9 #11      2.951    0.821    1.559   -0.738  -33.934  3.889  0.062 
 O1 #13     N2 #12      3.385   -0.032    0.225   -0.257   30.695  3.717  0.070 
 C10 #14    S1 #1       4.635   -0.099    0.036   -0.135   -3.374  4.198  0.129 
 C10 #14    C1 #2       3.146    0.749    1.488   -0.739   -1.669  4.095  0.067 
 C10 #14    C2 #3       3.369    0.235    0.711   -0.476    1.098  4.095  0.067 
 C10 #14    C3 #4       4.637   -0.046    0.013   -0.059   -6.324  4.095  0.067 
 C10 #14    C7 #9       3.652   -0.004    0.278   -0.282   -6.005  4.095  0.067 
 C10 #14    C8 #10      3.628    0.006    0.301   -0.295  -12.152  4.095  0.067 
 C10 #14    C9 #11      3.130    0.750    1.491   -0.741   33.434  4.073  0.067 
 C10 #14    N2 #12      3.411    0.055    0.410   -0.355  -31.807  3.938  0.070 
 H1 #15     S1 #1       3.607   -0.025    0.130   -0.155   -0.817  3.929  0.044 
 H1 #15     C1 #2       3.353    0.004    0.113   -0.110   -0.395  3.793  0.025 
 H1 #15     C9 #11      2.849    0.345    0.649   -0.304    6.935  3.763  0.025 
 H1 #15     N2 #12      3.704   -0.028    0.018   -0.046   -7.392  3.563  0.030 
 H2 #16     C1 #2       3.511   -0.016    0.065   -0.081   -0.378  3.793  0.025 
 H2 #16     C2 #3       3.382   -0.002    0.102   -0.104    0.207  3.793  0.025 
 H2 #16     H1 #15      2.633    0.002    0.096   -0.094    2.088  2.970  0.022 
 H3 #17     N1 #6       3.463   -0.026    0.052   -0.078    1.613  3.633  0.028 
 H3 #17     C6 #8       2.738    0.614    1.019   -0.404   -0.804  3.793  0.025 
 H3 #17     C9 #11      3.834   -0.025    0.020   -0.044    2.761  3.763  0.025 
 H3 #17     N2 #12      3.803   -0.026    0.013   -0.039   -2.881  3.563  0.030 
 H4 #18     N1 #6       3.300   -0.012    0.095   -0.106    4.229  3.633  0.028 
 H4 #18     C8 #10      3.280    0.020    0.147   -0.126   -3.383  3.793  0.025 
 H4 #18     C10 #14     2.872    0.199    0.451   -0.252    7.607  3.633  0.027 
 H4 #18     H3 #17      2.660   -0.003    0.085   -0.088    1.103  2.970  0.022 
 H5 #19     N1 #6       3.304   -0.012    0.093   -0.105    4.224  3.633  0.028 
 H5 #19     C5 #7       3.310    0.013    0.132   -0.119   -2.630  3.793  0.025 
 H5 #19     H4 #18      2.702   -0.010    0.070   -0.080    2.036  2.970  0.022 
 H6 #20     S1 #1       2.847    1.064    1.778   -0.714   -1.375  3.929  0.044 
 H6 #20     C1 #2       2.762    0.554    0.936   -0.382   -0.478  3.793  0.025 
 H6 #20     C2 #3       4.037   -0.022    0.011   -0.033    0.232  3.793  0.025 
 H6 #20     C5 #7       3.258    0.027    0.159   -0.132   -2.672  3.793  0.025 
 H6 #20     C6 #8       3.294    0.017    0.140   -0.123   -1.676  3.793  0.025 
 H6 #20     H5 #19      2.694   -0.008    0.073   -0.082    2.043  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KODFUE

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         1    C2 #3         1    C3 #4         1
 C4 #5         1    C5 #6         1    C6 #7         1    C7 #8         3
 O1 #9         7    C8 #10        1    C9 #11        1    C10 #12       1
 I1 #13       14    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5    H13 #26       5    H14 #27       5    H15 #28       5
 H16 #29       5    H17 #30       5    H18 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CR     C2 #3       CR     C3 #4       CR  
 C4 #5       CR     C5 #6       CR     C6 #7       CR     C7 #8       C=ON
 O1 #9       O=CN   C8 #10      CR     C9 #11      CR     C10 #12     CR  
 I1 #13      I      H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HC     H14 #27     HC     H15 #28     HC  
 H16 #29     HC     H17 #30     HC     H18 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.660    C1 #2      0.300    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.300    C5 #6      0.000    C6 #7      0.000    C7 #8      0.569
 O1 #9     -0.570    C8 #10     0.251    C9 #11     0.000    C10 #12    0.000
 I1 #13    -0.190    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000    H17 #30    0.000    H18 #31    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 O1 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 I1 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000    H17 #30    0.000    H18 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.59940
 
 Bond Stretching          3.04626
 Angle Bending            9.82735
 Out-of-Plane Bending     0.02215
 Stretch-Bend            -0.37181
 Bond Torsion
     Rotatable Bonds     -3.26758
     Ring Bonds           1.41093
     Total Torsion       -1.85665
 Nonbonded
     vdW Repulsion       47.48378
     vdW Attraction     -31.62126
     Net vdW             15.86253
 Electrostatic           -7.93044
 
     RMS gradient =  2.18E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    1     0      1.468    1.436    0.032     0.332     4.664
 N1 #1      C4 #5         10    1     0      1.468    1.436    0.032     0.320     4.664
 N1 #1      C7 #8         10    3     0      1.385    1.369    0.016     0.106     5.829
 C1 #2      C2 #3          1    1     0      1.533    1.508    0.025     0.182     4.258
 C1 #2      C5 #6          1    1     0      1.529    1.508    0.021     0.131     4.258
 C1 #2      H1 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #3      C3 #4          1    1     0      1.524    1.508    0.016     0.074     4.258
 C2 #3      H2 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      H3 #16         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #4      C4 #5          1    1     0      1.531    1.508    0.023     0.151     4.258
 C3 #4      H4 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #4      H5 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #5      C6 #7          1    1     0      1.531    1.508    0.023     0.150     4.258
 C4 #5      H6 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #6      H7 #20         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #6      H8 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #6      H9 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #7      H10 #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #7      H11 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #7      H12 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      O1 #9          3    7     0      1.235    1.222    0.013     0.158    12.950
 C7 #8      C8 #10         3    1     0      1.533    1.492    0.041     0.466     4.190
 C8 #10     C9 #11         1    1     0      1.536    1.508    0.028     0.233     4.258
 C8 #10     I1 #13         1   14     0      2.167    2.090    0.077     0.629     1.706
 C8 #10     H13 #26        1    5     0      1.090    1.093   -0.003     0.002     4.766
 C9 #11     C10 #12        1    1     0      1.524    1.508    0.016     0.073     4.258
 C9 #11     H14 #27        1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #11     H15 #28        1    5     0      1.098    1.093    0.005     0.008     4.766
 C10 #12    H16 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #12    H17 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #12    H18 #31        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.0463


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1   10    1    0     111.243    117.909     -6.666      1.139      1.117
 C1   N1 #1      C7     1   10    3    0     128.661    119.600      9.061      1.384      0.821
 C4   N1 #1      C7     1   10    3    0     120.096    119.600      0.496      0.004      0.821
 N1   C1 #2      C2    10    1    1    0     103.857    109.960     -6.103      0.894      1.050
 N1   C1 #2      C5    10    1    1    0     112.326    109.960      2.366      0.127      1.050
 N1   C1 #2      H1    10    1    5    0     109.860    107.646      2.214      0.078      0.740
 C2   C1 #2      C5     1    1    1    0     110.735    109.608      1.127      0.023      0.851
 C2   C1 #2      H1     1    1    5    0     110.137    110.549     -0.412      0.002      0.636
 C5   C1 #2      H1     1    1    5    0     109.792    110.549     -0.757      0.008      0.636
 C1   C2 #3      C3     1    1    1    0     103.202    109.608     -6.406      0.800      0.851
 C1   C2 #3      H2     1    1    5    0     113.686    110.549      3.137      0.134      0.636
 C1   C2 #3      H3     1    1    5    0     109.837    110.549     -0.712      0.007      0.636
 C3   C2 #3      H2     1    1    5    0     112.704    110.549      2.155      0.064      0.636
 C3   C2 #3      H3     1    1    5    0     109.610    110.549     -0.939      0.012      0.636
 H2   C2 #3      H3     5    1    5    0     107.733    108.836     -1.103      0.014      0.516
 C2   C3 #4      C4     1    1    1    0     103.106    109.608     -6.502      0.825      0.851
 C2   C3 #4      H4     1    1    5    0     109.671    110.549     -0.878      0.011      0.636
 C2   C3 #4      H5     1    1    5    0     112.704    110.549      2.155      0.064      0.636
 C4   C3 #4      H4     1    1    5    0     109.889    110.549     -0.660      0.006      0.636
 C4   C3 #4      H5     1    1    5    0     113.670    110.549      3.121      0.133      0.636
 H4   C3 #4      H5     5    1    5    0     107.737    108.836     -1.099      0.014      0.516
 N1   C4 #5      C3    10    1    1    0     104.297    109.960     -5.663      0.767      1.050
 N1   C4 #5      C6    10    1    1    0     111.919    109.960      1.959      0.087      1.050
 N1   C4 #5      H6    10    1    5    0     109.431    107.646      1.785      0.051      0.740
 C3   C4 #5      C6     1    1    1    0     111.192    109.608      1.584      0.046      0.851
 C3   C4 #5      H6     1    1    5    0     110.772    110.549      0.223      0.001      0.636
 C6   C4 #5      H6     1    1    5    0     109.159    110.549     -1.390      0.027      0.636
 C1   C5 #6      H7     1    1    5    0     111.623    110.549      1.074      0.016      0.636
 C1   C5 #6      H8     1    1    5    0     111.788    110.549      1.239      0.021      0.636
 C1   C5 #6      H9     1    1    5    0     110.601    110.549      0.052      0.000      0.636
 H7   C5 #6      H8     5    1    5    0     107.200    108.836     -1.636      0.031      0.516
 H7   C5 #6      H9     5    1    5    0     107.267    108.836     -1.569      0.028      0.516
 H8   C5 #6      H9     5    1    5    0     108.160    108.836     -0.676      0.005      0.516
 C4   C6 #7      H10    1    1    5    0     111.414    110.549      0.865      0.010      0.636
 C4   C6 #7      H11    1    1    5    0     111.679    110.549      1.130      0.018      0.636
 C4   C6 #7      H12    1    1    5    0     110.602    110.549      0.053      0.000      0.636
 H10  C6 #7      H11    5    1    5    0     107.193    108.836     -1.643      0.031      0.516
 H10  C6 #7      H12    5    1    5    0     107.587    108.836     -1.249      0.018      0.516
 H11  C6 #7      H12    5    1    5    0     108.185    108.836     -0.651      0.005      0.516
 N1   C7 #8      O1    10    3    7    0     120.776    127.152     -6.376      0.844      0.907
 N1   C7 #8      C8    10    3    1    0     118.692    112.735      5.957      0.734      0.984
 O1   C7 #8      C8     7    3    1    0     120.505    124.410     -3.905      0.322      0.938
 C7   C8 #10     C9     3    1    1    0     109.281    107.517      1.764      0.052      0.777
 C7   C8 #10     I1     3    1   14    0     106.585    106.404      0.181      0.001      1.048
 C7   C8 #10     H13    3    1    5    0     111.725    108.385      3.340      0.155      0.650
 C9   C8 #10     I1     1    1   14    0     111.274    109.945      1.329      0.038      0.980
 C9   C8 #10     H13    1    1    5    0     109.178    110.549     -1.371      0.026      0.636
 I1   C8 #10     H13   14    1    5    0     108.793    113.019     -4.226      0.205      0.508
 C8   C9 #11     C10    1    1    1    0     113.109    109.608      3.501      0.223      0.851
 C8   C9 #11     H14    1    1    5    0     111.276    110.549      0.727      0.007      0.636
 C8   C9 #11     H15    1    1    5    0     109.017    110.549     -1.532      0.033      0.636
 C10  C9 #11     H14    1    1    5    0     109.334    110.549     -1.215      0.021      0.636
 C10  C9 #11     H15    1    1    5    0     107.638    110.549     -2.911      0.121      0.636
 H14  C9 #11     H15    5    1    5    0     106.167    108.836     -2.669      0.082      0.516
 C9   C10 #12    H16    1    1    5    0     109.982    110.549     -0.567      0.004      0.636
 C9   C10 #12    H17    1    1    5    0     111.839    110.549      1.290      0.023      0.636
 C9   C10 #12    H18    1    1    5    0     110.959    110.549      0.410      0.002      0.636
 H16  C10 #12    H17    5    1    5    0     107.681    108.836     -1.155      0.015      0.516
 H16  C10 #12    H18    5    1    5    0     107.869    108.836     -0.967      0.011      0.516
 H17  C10 #12    H18    5    1    5    0     108.369    108.836     -0.467      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.8273


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1   10    1    0     111.243     -6.666      0.032     -0.034      0.063
 C4   N1 #1      C1     1   10    1    0     111.243     -6.666      0.032     -0.034      0.063
 C1   N1 #1      C7     1   10    3    0     128.661      9.061      0.032     -0.016     -0.021
 C7   N1 #1      C1     3   10    1    0     128.661      9.061      0.016      0.125      0.340
 C4   N1 #1      C7     1   10    3    0     120.096      0.496      0.032     -0.001     -0.021
 C7   N1 #1      C4     3   10    1    0     120.096      0.496      0.016      0.007      0.340
 N1   C1 #2      C2    10    1    1    0     103.857     -6.103      0.032     -0.168      0.338
 C2   C1 #2      N1     1    1   10    0     103.857     -6.103      0.025     -0.072      0.187
 N1   C1 #2      C5    10    1    1    0     112.326      2.366      0.032      0.065      0.338
 C5   C1 #2      N1     1    1   10    0     112.326      2.366      0.021      0.023      0.187
 N1   C1 #2      H1    10    1    5    0     109.860      2.214      0.032      0.047      0.261
 H1   C1 #2      N1     5    1   10    0     109.860      2.214      0.002      0.000      0.043
 C2   C1 #2      C5     1    1    1    0     110.735      1.127      0.025      0.015      0.206
 C5   C1 #2      C2     1    1    1    0     110.735      1.127      0.021      0.012      0.206
 C2   C1 #2      H1     1    1    5    0     110.137     -0.412      0.025     -0.006      0.227
 H1   C1 #2      C2     5    1    1    0     110.137     -0.412      0.002      0.000      0.070
 C5   C1 #2      H1     1    1    5    0     109.792     -0.757      0.021     -0.009      0.227
 H1   C1 #2      C5     5    1    1    0     109.792     -0.757      0.002      0.000      0.070
 C1   C2 #3      C3     1    1    1    0     103.202     -6.406      0.025     -0.083      0.206
 C3   C2 #3      C1     1    1    1    0     103.202     -6.406      0.016     -0.052      0.206
 C1   C2 #3      H2     1    1    5    0     113.686      3.137      0.025      0.045      0.227
 H2   C2 #3      C1     5    1    1    0     113.686      3.137      0.001      0.001      0.070
 C1   C2 #3      H3     1    1    5    0     109.837     -0.712      0.025     -0.010      0.227
 H3   C2 #3      C1     5    1    1    0     109.837     -0.712      0.004      0.000      0.070
 C3   C2 #3      H2     1    1    5    0     112.704      2.155      0.016      0.019      0.227
 H2   C2 #3      C3     5    1    1    0     112.704      2.155      0.001      0.000      0.070
 C3   C2 #3      H3     1    1    5    0     109.610     -0.939      0.016     -0.008      0.227
 H3   C2 #3      C3     5    1    1    0     109.610     -0.939      0.004     -0.001      0.070
 H2   C2 #3      H3     5    1    5    0     107.733     -1.103      0.001      0.000      0.115
 H3   C2 #3      H2     5    1    5    0     107.733     -1.103      0.004     -0.001      0.115
 C2   C3 #4      C4     1    1    1    0     103.106     -6.502      0.016     -0.053      0.206
 C4   C3 #4      C2     1    1    1    0     103.106     -6.502      0.023     -0.076      0.206
 C2   C3 #4      H4     1    1    5    0     109.671     -0.878      0.016     -0.008      0.227
 H4   C3 #4      C2     5    1    1    0     109.671     -0.878      0.004     -0.001      0.070
 C2   C3 #4      H5     1    1    5    0     112.704      2.155      0.016      0.019      0.227
 H5   C3 #4      C2     5    1    1    0     112.704      2.155      0.001      0.000      0.070
 C4   C3 #4      H4     1    1    5    0     109.889     -0.660      0.023     -0.009      0.227
 H4   C3 #4      C4     5    1    1    0     109.889     -0.660      0.004      0.000      0.070
 C4   C3 #4      H5     1    1    5    0     113.670      3.121      0.023      0.040      0.227
 H5   C3 #4      C4     5    1    1    0     113.670      3.121      0.001      0.001      0.070
 H4   C3 #4      H5     5    1    5    0     107.737     -1.099      0.004     -0.001      0.115
 H5   C3 #4      H4     5    1    5    0     107.737     -1.099      0.001      0.000      0.115
 N1   C4 #5      C3    10    1    1    0     104.297     -5.663      0.032     -0.153      0.338
 C3   C4 #5      N1     1    1   10    0     104.297     -5.663      0.023     -0.060      0.187
 N1   C4 #5      C6    10    1    1    0     111.919      1.959      0.032      0.053      0.338
 C6   C4 #5      N1     1    1   10    0     111.919      1.959      0.023      0.021      0.187
 N1   C4 #5      H6    10    1    5    0     109.431      1.785      0.032      0.037      0.261
 H6   C4 #5      N1     5    1   10    0     109.431      1.785      0.003      0.001      0.043
 C3   C4 #5      C6     1    1    1    0     111.192      1.584      0.023      0.019      0.206
 C6   C4 #5      C3     1    1    1    0     111.192      1.584      0.023      0.019      0.206
 C3   C4 #5      H6     1    1    5    0     110.772      0.223      0.023      0.003      0.227
 H6   C4 #5      C3     5    1    1    0     110.772      0.223      0.003      0.000      0.070
 C6   C4 #5      H6     1    1    5    0     109.159     -1.390      0.023     -0.018      0.227
 H6   C4 #5      C6     5    1    1    0     109.159     -1.390      0.003     -0.001      0.070
 C1   C5 #6      H7     1    1    5    0     111.623      1.074      0.021      0.013      0.227
 H7   C5 #6      C1     5    1    1    0     111.623      1.074     -0.001      0.000      0.070
 C1   C5 #6      H8     1    1    5    0     111.788      1.239      0.021      0.015      0.227
 H8   C5 #6      C1     5    1    1    0     111.788      1.239      0.002      0.000      0.070
 C1   C5 #6      H9     1    1    5    0     110.601      0.052      0.021      0.001      0.227
 H9   C5 #6      C1     5    1    1    0     110.601      0.052      0.002      0.000      0.070
 H7   C5 #6      H8     5    1    5    0     107.200     -1.636     -0.001      0.001      0.115
 H8   C5 #6      H7     5    1    5    0     107.200     -1.636      0.002     -0.001      0.115
 H7   C5 #6      H9     5    1    5    0     107.267     -1.569     -0.001      0.001      0.115
 H9   C5 #6      H7     5    1    5    0     107.267     -1.569      0.002     -0.001      0.115
 H8   C5 #6      H9     5    1    5    0     108.160     -0.676      0.002      0.000      0.115
 H9   C5 #6      H8     5    1    5    0     108.160     -0.676      0.002      0.000      0.115
 C4   C6 #7      H10    1    1    5    0     111.414      0.865      0.023      0.011      0.227
 H10  C6 #7      C4     5    1    1    0     111.414      0.865      0.001      0.000      0.070
 C4   C6 #7      H11    1    1    5    0     111.679      1.130      0.023      0.015      0.227
 H11  C6 #7      C4     5    1    1    0     111.679      1.130      0.002      0.000      0.070
 C4   C6 #7      H12    1    1    5    0     110.602      0.053      0.023      0.001      0.227
 H12  C6 #7      C4     5    1    1    0     110.602      0.053      0.002      0.000      0.070
 H10  C6 #7      H11    5    1    5    0     107.193     -1.643      0.001     -0.001      0.115
 H11  C6 #7      H10    5    1    5    0     107.193     -1.643      0.002     -0.001      0.115
 H10  C6 #7      H12    5    1    5    0     107.587     -1.249      0.001      0.000      0.115
 H12  C6 #7      H10    5    1    5    0     107.587     -1.249      0.002     -0.001      0.115
 H11  C6 #7      H12    5    1    5    0     108.185     -0.651      0.002      0.000      0.115
 H12  C6 #7      H11    5    1    5    0     108.185     -0.651      0.002      0.000      0.115
 N1   C7 #8      O1    10    3    7    0     120.776     -6.376      0.016     -0.091      0.353
 O1   C7 #8      N1     7    3   10    0     120.776     -6.376      0.013     -0.163      0.771
 N1   C7 #8      C8    10    3    1    0     118.692      5.957      0.016      0.177      0.732
 C8   C7 #8      N1     1    3   10    0     118.692      5.957      0.041      0.137      0.223
 O1   C7 #8      C8     7    3    1    0     120.505     -3.905      0.013     -0.111      0.856
 C8   C7 #8      O1     1    3    7    0     120.505     -3.905      0.041     -0.062      0.154
 C7   C8 #10     C9     3    1    1    0     109.281      1.764      0.041      0.017      0.092
 C9   C8 #10     C7     1    1    3    0     109.281      1.764      0.028      0.027      0.211
 C7   C8 #10     I1     3    1   14    0     106.585      0.181      0.041      0.006      0.300
 I1   C8 #10     C7    14    1    3    0     106.585      0.181      0.077      0.018      0.500
 C7   C8 #10     H13    3    1    5    0     111.725      3.340      0.041      0.054      0.157
 H13  C8 #10     C7     5    1    3    0     111.725      3.340     -0.003     -0.002      0.115
 C9   C8 #10     I1     1    1   14    0     111.274      1.329      0.028      0.028      0.300
 I1   C8 #10     C9    14    1    1    0     111.274      1.329      0.077      0.129      0.500
 C9   C8 #10     H13    1    1    5    0     109.178     -1.371      0.028     -0.022      0.227
 H13  C8 #10     C9     5    1    1    0     109.178     -1.371     -0.003      0.001      0.070
 I1   C8 #10     H13   14    1    5    0     108.793     -4.226      0.077     -0.287      0.350
 H13  C8 #10     I1     5    1   14    0     108.793     -4.226     -0.003      0.001      0.050
 C8   C9 #11     C10    1    1    1    0     113.109      3.501      0.028      0.051      0.206
 C10  C9 #11     C8     1    1    1    0     113.109      3.501      0.016      0.028      0.206
 C8   C9 #11     H14    1    1    5    0     111.276      0.727      0.028      0.012      0.227
 H14  C9 #11     C8     5    1    1    0     111.276      0.727      0.004      0.001      0.070
 C8   C9 #11     H15    1    1    5    0     109.017     -1.532      0.028     -0.025      0.227
 H15  C9 #11     C8     5    1    1    0     109.017     -1.532      0.005     -0.001      0.070
 C10  C9 #11     H14    1    1    5    0     109.334     -1.215      0.016     -0.011      0.227
 H14  C9 #11     C10    5    1    1    0     109.334     -1.215      0.004     -0.001      0.070
 C10  C9 #11     H15    1    1    5    0     107.638     -2.911      0.016     -0.026      0.227
 H15  C9 #11     C10    5    1    1    0     107.638     -2.911      0.005     -0.003      0.070
 H14  C9 #11     H15    5    1    5    0     106.167     -2.669      0.004     -0.003      0.115
 H15  C9 #11     H14    5    1    5    0     106.167     -2.669      0.005     -0.004      0.115
 C9   C10 #12    H16    1    1    5    0     109.982     -0.567      0.016     -0.005      0.227
 H16  C10 #12    C9     5    1    1    0     109.982     -0.567      0.002      0.000      0.070
 C9   C10 #12    H17    1    1    5    0     111.839      1.290      0.016      0.012      0.227
 H17  C10 #12    C9     5    1    1    0     111.839      1.290      0.001      0.000      0.070
 C9   C10 #12    H18    1    1    5    0     110.959      0.410      0.016      0.004      0.227
 H18  C10 #12    C9     5    1    1    0     110.959      0.410      0.002      0.000      0.070
 H16  C10 #12    H17    5    1    5    0     107.681     -1.155      0.002     -0.001      0.115
 H17  C10 #12    H16    5    1    5    0     107.681     -1.155      0.001      0.000      0.115
 H16  C10 #12    H18    5    1    5    0     107.869     -0.967      0.002     -0.001      0.115
 H18  C10 #12    H16    5    1    5    0     107.869     -0.967      0.002      0.000      0.115
 H17  C10 #12    H18    5    1    5    0     108.369     -0.467      0.001      0.000      0.115
 H18  C10 #12    H17    5    1    5    0     108.369     -0.467      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3718


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C7 #8          1 10  1  3        -0.176       0.000     -0.020
 C1   N1   C7   C4 #5          1 10  3  1         0.210       0.000     -0.020
 C4   N1   C7   C1 #2          1 10  3  1        -0.190       0.000     -0.020
 N1   C7   O1   C8 #10        10  3  7  1         1.630       0.008      0.129
 N1   C7   C8   O1 #9         10  3  1  7        -1.597       0.007      0.129
 O1   C7   C8   N1 #1          7  3  1 10         1.626       0.007      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0222


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3       10   1   1   1     5     -31.392     0.664   0.200  -0.800   1.500
 N1   C1 #2      C2 #3      H2       10   1   1   5     0    -153.791     0.171   0.000   0.000   0.427
 N1   C1 #2      C2 #3      H3       10   1   1   5     0      85.423     0.163   0.000   0.000   0.427
 N1   C1 #2      C5 #6      H7       10   1   1   5     0     -67.070     0.014   0.000   0.000   0.427
 N1   C1 #2      C5 #6      H8       10   1   1   5     0      52.997     0.014   0.000   0.000   0.427
 N1   C1 #2      C5 #6      H9       10   1   1   5     0     173.583     0.012   0.000   0.000   0.427
 N1   C4 #5      C3 #4      C2       10   1   1   1     5     -30.093     0.732   0.200  -0.800   1.500
 N1   C4 #5      C3 #4      H4       10   1   1   5     0      86.764     0.177   0.000   0.000   0.427
 N1   C4 #5      C3 #4      H5       10   1   1   5     0    -152.420     0.187   0.000   0.000   0.427
 N1   C4 #5      C6 #7      H10      10   1   1   5     0     -64.390     0.006   0.000   0.000   0.427
 N1   C4 #5      C6 #7      H11      10   1   1   5     0      55.450     0.006   0.000   0.000   0.427
 N1   C4 #5      C6 #7      H12      10   1   1   5     0     175.996     0.005   0.000   0.000   0.427
 N1   C7 #8      C8 #10     C9       10   3   1   1     0     124.277     1.927  -0.927   1.112   1.388
 N1   C7 #8      C8 #10     I1       10   3   1  14     0    -115.373     0.622   0.000   0.400   0.300
 N1   C7 #8      C8 #10     H13      10   3   1   5     0       3.345    -0.323  -0.412   0.693   0.087
 C1   N1 #1      C4 #5      C3        1  10   1   1     5      10.740     0.000   0.000   0.000   0.000
 C1   N1 #1      C4 #5      C6        1  10   1   1     0    -109.569     0.278   0.000   0.000   0.300
 C1   N1 #1      C4 #5      H6        1  10   1   5     0     129.294     0.734   0.000   0.000   0.779
 C1   N1 #1      C7 #8      O1        1  10   3   7     0    -176.868     0.018  -0.319   6.294  -0.147
 C1   N1 #1      C7 #8      C8        1  10   3   1     0       4.991     1.191   0.647   6.159   0.507
 C1   C2 #3      C3 #4      C4        1   1   1   1     5      37.936     0.258   0.144  -0.547   1.126
 C1   C2 #3      C3 #4      H4        1   1   1   5     0     -79.075    -0.167   0.639  -0.630   0.264
 C1   C2 #3      C3 #4      H5        1   1   1   5     0     160.908     0.011   0.639  -0.630   0.264
 C2   C1 #2      N1 #1      C4        1   1  10   1     5      12.935     0.000   0.000   0.000   0.000
 C2   C1 #2      N1 #1      C7        1   1  10   3     0    -167.290     0.122  -1.027   0.694   0.948
 C2   C1 #2      C5 #6      H7        1   1   1   5     0     177.316     0.000   0.639  -0.630   0.264
 C2   C1 #2      C5 #6      H8        1   1   1   5     0     -62.617    -0.029   0.639  -0.630   0.264
 C2   C1 #2      C5 #6      H9        1   1   1   5     0      57.969     0.037   0.639  -0.630   0.264
 C2   C3 #4      C4 #5      C6        1   1   1   1     0      90.703     0.904   0.103   0.681   0.332
 C2   C3 #4      C4 #5      H6        1   1   1   5     0    -147.728     0.017   0.639  -0.630   0.264
 C3   C2 #3      C1 #2      C5        1   1   1   1     0      89.388     0.894   0.103   0.681   0.332
 C3   C2 #3      C1 #2      H1        1   1   1   5     0    -148.982     0.017   0.639  -0.630   0.264
 C3   C4 #5      N1 #1      C7        1   1  10   3     0    -169.056     0.091  -1.027   0.694   0.948
 C3   C4 #5      C6 #7      H10       1   1   1   5     0     179.409     0.000   0.639  -0.630   0.264
 C3   C4 #5      C6 #7      H11       1   1   1   5     0     -60.751    -0.004   0.639  -0.630   0.264
 C3   C4 #5      C6 #7      H12       1   1   1   5     0      59.795     0.010   0.639  -0.630   0.264
 C4   N1 #1      C1 #2      C5        1  10   1   1     0    -106.768     0.265   0.000   0.000   0.300
 C4   N1 #1      C1 #2      H1        1  10   1   5     0     130.717     0.719   0.000   0.000   0.779
 C4   N1 #1      C7 #8      O1        1  10   3   7     0       2.889    -0.449  -0.319   6.294  -0.147
 C4   N1 #1      C7 #8      C8        1  10   3   1     0    -175.252     0.051   0.647   6.159   0.507
 C4   C3 #4      C2 #3      H2        1   1   1   5     0     160.990     0.011   0.639  -0.630   0.264
 C4   C3 #4      C2 #3      H3        1   1   1   5     0     -79.039    -0.167   0.639  -0.630   0.264
 C5   C1 #2      N1 #1      C7        1   1  10   3     0      73.006     0.077  -1.027   0.694   0.948
 C5   C1 #2      C2 #3      H2        1   1   1   5     0     -33.011     0.512   0.639  -0.630   0.264
 C5   C1 #2      C2 #3      H3        1   1   1   5     0    -153.797     0.016   0.639  -0.630   0.264
 C6   C4 #5      N1 #1      C7        1   1  10   3     0      70.635     0.006  -1.027   0.694   0.948
 C6   C4 #5      C3 #4      H4        1   1   1   5     0    -152.440     0.017   0.639  -0.630   0.264
 C6   C4 #5      C3 #4      H5        1   1   1   5     0     -31.624     0.539   0.639  -0.630   0.264
 C7   N1 #1      C1 #2      H1        3  10   1   5     0     -49.509    -0.941  -2.099   1.363   0.021
 C7   N1 #1      C4 #5      H6        3  10   1   5     0     -50.502    -0.904  -2.099   1.363   0.021
 C7   C8 #10     C9 #11     C10       3   1   1   1     0    -164.909     0.012   0.066  -0.156   0.143
 C7   C8 #10     C9 #11     H14       3   1   1   5     0      71.556    -0.116  -0.256   0.058   0.000
 C7   C8 #10     C9 #11     H15       3   1   1   5     0     -45.205    -0.189  -0.256   0.058   0.000
 O1   C7 #8      C8 #10     C9        7   3   1   1     0     -53.869     0.755   0.825   0.139   0.325
 O1   C7 #8      C8 #10     I1        7   3   1  14     0      66.480     0.348   0.000   0.400   0.400
 O1   C7 #8      C8 #10     H13       7   3   1   5     0    -174.801    -0.005   0.659  -1.407   0.308
 C8   C9 #11     C10 #12    H16       1   1   1   5     0     176.476     0.000   0.639  -0.630   0.264
 C8   C9 #11     C10 #12    H17       1   1   1   5     0     -63.928    -0.046   0.639  -0.630   0.264
 C8   C9 #11     C10 #12    H18       1   1   1   5     0      57.207     0.049   0.639  -0.630   0.264
 C10  C9 #11     C8 #10     I1        1   1   1  14     0      77.657     0.060   0.000   0.000   0.300
 C10  C9 #11     C8 #10     H13       1   1   1   5     0     -42.439     0.320   0.639  -0.630   0.264
 I1   C8 #10     C9 #11     H14      14   1   1   5     0     -45.878     0.039   0.000   0.000   0.300
 I1   C8 #10     C9 #11     H15      14   1   1   5     0    -162.639     0.058   0.000   0.000   0.300
 H1   C1 #2      C2 #3      H2        5   1   1   5     0      88.619    -1.094   0.284  -1.386   0.314
 H1   C1 #2      C2 #3      H3        5   1   1   5     0     -32.167     0.009   0.284  -1.386   0.314
 H1   C1 #2      C5 #6      H7        5   1   1   5     0      55.483    -0.714   0.284  -1.386   0.314
 H1   C1 #2      C5 #6      H8        5   1   1   5     0     175.550    -0.004   0.284  -1.386   0.314
 H1   C1 #2      C5 #6      H9        5   1   1   5     0     -63.864    -0.909   0.284  -1.386   0.314
 H2   C2 #3      C3 #4      H4        5   1   1   5     0      43.979    -0.372   0.284  -1.386   0.314
 H2   C2 #3      C3 #4      H5        5   1   1   5     0     -76.038    -1.077   0.284  -1.386   0.314
 H3   C2 #3      C3 #4      H4        5   1   1   5     0     163.950    -0.048   0.284  -1.386   0.314
 H3   C2 #3      C3 #4      H5        5   1   1   5     0      43.933    -0.371   0.284  -1.386   0.314
 H4   C3 #4      C4 #5      H6        5   1   1   5     0     -30.871     0.049   0.284  -1.386   0.314
 H5   C3 #4      C4 #5      H6        5   1   1   5     0      89.945    -1.087   0.284  -1.386   0.314
 H6   C4 #5      C6 #7      H10       5   1   1   5     0      56.904    -0.751   0.284  -1.386   0.314
 H6   C4 #5      C6 #7      H11       5   1   1   5     0     176.744    -0.002   0.284  -1.386   0.314
 H6   C4 #5      C6 #7      H12       5   1   1   5     0     -62.710    -0.886   0.284  -1.386   0.314
 H13  C8 #10     C9 #11     H14       5   1   1   5     0    -165.974    -0.037   0.284  -1.386   0.314
 H13  C8 #10     C9 #11     H15       5   1   1   5     0      77.265    -1.085   0.284  -1.386   0.314
 H14  C9 #11     C10 #12    H16       5   1   1   5     0     -58.927    -0.801   0.284  -1.386   0.314
 H14  C9 #11     C10 #12    H17       5   1   1   5     0      60.669    -0.842   0.284  -1.386   0.314
 H14  C9 #11     C10 #12    H18       5   1   1   5     0    -178.195    -0.001   0.284  -1.386   0.314
 H15  C9 #11     C10 #12    H16       5   1   1   5     0      55.984    -0.727   0.284  -1.386   0.314
 H15  C9 #11     C10 #12    H17       5   1   1   5     0     175.579    -0.004   0.284  -1.386   0.314
 H15  C9 #11     C10 #12    H18       5   1   1   5     0     -63.285    -0.898   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.8566


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     4.665    15.863    47.484   -31.621    -7.930    -3.268

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      C3 #4       3.173    0.355    0.906   -0.551    0.000  3.938  0.068 
 C5 #6      C4 #5       3.413    0.051    0.395   -0.344    0.000  3.938  0.068 
 C6 #7      C1 #2       3.436    0.036    0.366   -0.330    0.000  3.938  0.068 
 C6 #7      C2 #3       3.193    0.317    0.846   -0.529    0.000  3.938  0.068 
 C7 #8      C2 #3       3.718   -0.054    0.151   -0.205    0.000  3.961  0.068 
 C7 #8      C3 #4       3.685   -0.049    0.168   -0.217    0.000  3.961  0.068 
 C7 #8      C5 #6       3.282    0.204    0.664   -0.460    0.000  3.961  0.068 
 C7 #8      C6 #7       3.130    0.495    1.119   -0.624    0.000  3.961  0.068 
 O1 #9      C1 #2       3.672   -0.066    0.086   -0.152  -11.446  3.747  0.067 
 O1 #9      C3 #4       4.213   -0.047    0.014   -0.062    0.000  3.747  0.067 
 O1 #9      C4 #5       2.762    1.294    2.252   -0.958  -15.151  3.747  0.067 
 O1 #9      C6 #7       3.123    0.174    0.609   -0.435    0.000  3.747  0.067 
 C8 #10     C1 #2       3.047    0.685    1.400   -0.715    6.058  3.938  0.068 
 C8 #10     C2 #3       4.481   -0.045    0.013   -0.058    0.000  3.938  0.068 
 C8 #10     C4 #5       3.871   -0.067    0.084   -0.152    4.784  3.938  0.068 
 C8 #10     C5 #6       3.451    0.027    0.347   -0.320    0.000  3.938  0.068 
 C8 #10     C6 #7       4.490   -0.045    0.012   -0.057    0.000  3.938  0.068 
 C9 #11     N1 #1       3.589   -0.039    0.207   -0.246    0.000  3.914  0.070 
 C9 #11     C1 #2       4.212   -0.059    0.028   -0.087    0.000  3.938  0.068 
 C9 #11     O1 #9       2.921    0.602    1.271   -0.669    0.000  3.747  0.067 
 C10 #12    C7 #8       3.866   -0.067    0.092   -0.159    0.000  3.961  0.068 
 I1 #13     N1 #1       3.986   -0.067    0.567   -0.634    7.741  4.394  0.168 
 I1 #13     C1 #2       4.495   -0.164    0.130   -0.294   -4.166  4.407  0.167 
 I1 #13     C4 #5       5.181   -0.095    0.020   -0.115   -3.620  4.407  0.167 
 I1 #13     C5 #6       4.182   -0.146    0.325   -0.471    0.000  4.407  0.167 
 I1 #13     O1 #9       3.377    1.099    2.415   -1.316    7.871  4.297  0.138 
 I1 #13     C10 #12     3.656    0.491    1.617   -1.126    0.000  4.407  0.167 
 H1 #14     C3 #4       3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H1 #14     C4 #5       3.224   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H1 #14     C7 #8       2.847    0.229    0.496   -0.267    0.000  3.633  0.027 
 H1 #14     C8 #10      2.875    0.171    0.412   -0.241    0.000  3.599  0.028 
 H1 #14     C9 #11      3.789   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H1 #14     I1 #13      4.591   -0.043    0.017   -0.059    0.000  4.198  0.053 
 H2 #15     N1 #1       3.317   -0.022    0.073   -0.095    0.000  3.563  0.030 
 H2 #15     C4 #5       3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H2 #15     C5 #6       2.639    0.581    0.999   -0.418    0.000  3.599  0.028 
 H2 #15     H1 #14      2.744   -0.014    0.058   -0.072    0.000  2.970  0.022 
 H3 #16     N1 #1       2.821    0.211    0.481   -0.271    0.000  3.563  0.030 
 H3 #16     C4 #5       2.778    0.294    0.594   -0.301    0.000  3.599  0.028 
 H3 #16     C5 #6       3.427   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H3 #16     C6 #7       3.031    0.057    0.228   -0.171    0.000  3.599  0.028 
 H3 #16     H1 #14      2.352    0.152    0.347   -0.196    0.000  2.970  0.022 
 H4 #17     N1 #1       2.839    0.190    0.450   -0.260    0.000  3.563  0.030 
 H4 #17     C1 #2       2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H4 #17     C5 #6       3.007    0.069    0.250   -0.181    0.000  3.599  0.028 
 H4 #17     C6 #7       3.427   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H4 #17     H2 #15      2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H4 #17     H3 #16      3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #18     N1 #1       3.316   -0.022    0.073   -0.095    0.000  3.563  0.030 
 H5 #18     C1 #2       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H5 #18     C6 #7       2.641    0.578    0.994   -0.416    0.000  3.599  0.028 
 H5 #18     H2 #15      2.675   -0.006    0.080   -0.085    0.000  2.970  0.022 
 H5 #18     H3 #16      2.437    0.080    0.236   -0.156    0.000  2.970  0.022 
 H6 #19     C1 #2       3.213   -0.003    0.115   -0.118    0.000  3.599  0.028 
 H6 #19     C2 #3       3.310   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H6 #19     C5 #6       3.858   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H6 #19     C7 #8       2.705    0.471    0.842   -0.371    0.000  3.633  0.027 
 H6 #19     O1 #9       2.625    0.214    0.521   -0.307    0.000  3.280  0.036 
 H6 #19     H4 #17      2.357    0.147    0.340   -0.193    0.000  2.970  0.022 
 H6 #19     H5 #18      2.760   -0.015    0.054   -0.070    0.000  2.970  0.022 
 H7 #20     N1 #1       2.828    0.202    0.468   -0.266    0.000  3.563  0.030 
 H7 #20     C2 #3       3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H7 #20     C7 #8       3.152    0.020    0.158   -0.138    0.000  3.633  0.027 
 H7 #20     C8 #10      2.902    0.146    0.373   -0.227    0.000  3.599  0.028 
 H7 #20     I1 #13      3.292    0.441    0.957   -0.517    0.000  4.198  0.053 
 H7 #20     H1 #14      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H8 #21     N1 #1       2.726    0.352    0.689   -0.337    0.000  3.563  0.030 
 H8 #21     C2 #3       2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H8 #21     C3 #4       2.951    0.105    0.309   -0.204    0.000  3.599  0.028 
 H8 #21     C4 #5       3.286   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H8 #21     C7 #8       3.548   -0.027    0.037   -0.064    0.000  3.633  0.027 
 H8 #21     I1 #13      4.411   -0.049    0.028   -0.077    0.000  4.198  0.053 
 H8 #21     H1 #14      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H8 #21     H2 #15      2.884   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H8 #21     H4 #17      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H9 #22     N1 #1       3.432   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H9 #22     C2 #3       2.754    0.332    0.650   -0.318    0.000  3.599  0.028 
 H9 #22     C3 #4       3.689   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H9 #22     H1 #14      2.530    0.031    0.154   -0.122    0.000  2.970  0.022 
 H9 #22     H2 #15      2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H10 #23    N1 #1       2.799    0.239    0.523   -0.284    0.000  3.563  0.030 
 H10 #23    C3 #4       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H10 #23    C7 #8       2.932    0.140    0.361   -0.221    0.000  3.633  0.027 
 H10 #23    O1 #9       2.575    0.293    0.640   -0.347    0.000  3.280  0.036 
 H10 #23    H6 #19      2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H11 #24    N1 #1       2.736    0.336    0.665   -0.329    0.000  3.563  0.030 
 H11 #24    C1 #2       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H11 #24    C2 #3       2.971    0.092    0.287   -0.195    0.000  3.599  0.028 
 H11 #24    C3 #4       2.801    0.260    0.545   -0.285    0.000  3.599  0.028 
 H11 #24    C7 #8       3.464   -0.025    0.050   -0.075    0.000  3.633  0.027 
 H11 #24    H3 #16      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H11 #24    H5 #18      2.854   -0.020    0.036   -0.056    0.000  2.970  0.022 
 H11 #24    H6 #19      3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12 #25    N1 #1       3.429   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H12 #25    C2 #3       3.734   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H12 #25    C3 #4       2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H12 #25    H5 #18      2.479    0.055    0.195   -0.140    0.000  2.970  0.022 
 H12 #25    H6 #19      2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H13 #26    N1 #1       2.610    0.623    1.068   -0.445    0.000  3.563  0.030 
 H13 #26    C1 #2       2.571    0.792    1.285   -0.493    0.000  3.599  0.028 
 H13 #26    C5 #6       2.890    0.156    0.389   -0.233    0.000  3.599  0.028 
 H13 #26    O1 #9       3.298   -0.036    0.034   -0.070    0.000  3.280  0.036 
 H13 #26    C10 #12     2.666    0.513    0.904   -0.391    0.000  3.599  0.028 
 H13 #26    H1 #14      2.147    0.530    0.882   -0.351    0.000  2.970  0.022 
 H13 #26    H7 #20      2.330    0.176    0.384   -0.208    0.000  2.970  0.022 
 H14 #27    C7 #8       2.856    0.217    0.479   -0.261    0.000  3.633  0.027 
 H14 #27    O1 #9       2.817    0.040    0.235   -0.195    0.000  3.280  0.036 
 H14 #27    I1 #13      3.107    0.987    1.735   -0.748    0.000  4.198  0.053 
 H14 #27    H13 #26     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #28    N1 #1       3.462   -0.029    0.043   -0.072    0.000  3.563  0.030 
 H15 #28    C7 #8       2.611    0.724    1.189   -0.465    0.000  3.633  0.027 
 H15 #28    O1 #9       2.984   -0.016    0.118   -0.134    0.000  3.280  0.036 
 H15 #28    I1 #13      4.043   -0.050    0.086   -0.136    0.000  4.198  0.053 
 H15 #28    H13 #26     2.596    0.010    0.114   -0.104    0.000  2.970  0.022 
 H16 #29    C8 #10      3.495   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H16 #29    I1 #13      4.591   -0.043    0.017   -0.059    0.000  4.198  0.053 
 H16 #29    H14 #27     2.479    0.055    0.195   -0.140    0.000  2.970  0.022 
 H16 #29    H15 #28     2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H17 #30    C8 #10      2.861    0.186    0.435   -0.249    0.000  3.599  0.028 
 H17 #30    I1 #13      3.250    0.535    1.095   -0.561    0.000  4.198  0.053 
 H17 #30    H13 #26     3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H17 #30    H14 #27     2.517    0.037    0.164   -0.127    0.000  2.970  0.022 
 H17 #30    H15 #28     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H18 #31    C8 #10      2.796    0.267    0.555   -0.288    0.000  3.599  0.028 
 H18 #31    I1 #13      4.123   -0.053    0.067   -0.120    0.000  4.198  0.053 
 H18 #31    H13 #26     2.466    0.062    0.207   -0.145    0.000  2.970  0.022 
 H18 #31    H14 #27     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H18 #31    H15 #28     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOFKIZ

 RING  1 HAS   1 SUBRINGS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 N1 #5         8    N2 #6         8    N3 #7         8    N4 #8        45
 O1 #9        32    O2 #10       32    N5 #11       46    O3 #12        7
 N6 #13       45    O4 #14       32    O5 #15       32    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 N1 #5       NR     N2 #6       NR     N3 #7       NR     N4 #8       NO2 
 O1 #9       O2N    O2 #10      O2N    N5 #11      N=O    O3 #12      O=N 
 N6 #13      NO2    O4 #14      O2N    O5 #15      O2N    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.540    C2 #2      0.540    C3 #3      0.270    C4 #4      0.270
 N1 #5     -0.533    N2 #6     -0.364    N3 #7     -0.533    N4 #8      1.033
 O1 #9     -0.520    O2 #10    -0.520    N5 #11    -0.014    O3 #12    -0.162
 N6 #13     1.033    O4 #14    -0.520    O5 #15    -0.520    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7      0.000    N4 #8      0.000
 O1 #9      0.000    O2 #10     0.000    N5 #11     0.000    O3 #12     0.000
 N6 #13     0.000    O4 #14     0.000    O5 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -99.88830
 
 Bond Stretching          1.45788
 Angle Bending           13.10094
 Out-of-Plane Bending     0.05134
 Stretch-Bend             1.22986
 Bond Torsion
     Rotatable Bonds      7.50648
     Ring Bonds          -0.66529
     Total Torsion        6.84119
 Nonbonded
     vdW Repulsion       72.71258
     vdW Attraction     -36.18012
     Net vdW             36.53246
 Electrostatic         -159.10197
 
     RMS gradient =  1.12E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #5          1    8     0      1.461    1.451    0.010     0.034     5.084
 C1 #1      N2 #6          1    8     0      1.484    1.451    0.033     0.372     5.084
 C1 #1      H1 #16         1    5     0      1.101    1.093    0.008     0.021     4.766
 C1 #1      H2 #17         1    5     0      1.100    1.093    0.007     0.015     4.766
 C2 #2      N2 #6          1    8     0      1.478    1.451    0.027     0.260     5.084
 C2 #2      N3 #7          1    8     0      1.463    1.451    0.012     0.048     5.084
 C2 #2      H3 #18         1    5     0      1.101    1.093    0.008     0.023     4.766
 C2 #2      H4 #19         1    5     0      1.100    1.093    0.007     0.018     4.766
 C3 #3      C4 #4          1    1     0      1.540    1.508    0.032     0.297     4.258
 C3 #3      N3 #7          1    8     0      1.464    1.451    0.013     0.063     5.084
 C3 #3      H5 #20         1    5     0      1.098    1.093    0.005     0.010     4.766
 C3 #3      H6 #21         1    5     0      1.098    1.093    0.005     0.010     4.766
 C4 #4      N1 #5          1    8     0      1.457    1.451    0.006     0.012     5.084
 C4 #4      H7 #22         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #4      H8 #23         1    5     0      1.099    1.093    0.006     0.010     4.766
 N1 #5      N4 #8          8   45     0      1.369    1.358    0.011     0.036     4.267
 N2 #6      N5 #11         8   46     0      1.318    1.301    0.017     0.106     5.519
 N3 #7      N6 #13         8   45     0      1.378    1.358    0.020     0.113     4.267
 N4 #8      O1 #9         45   32     0      1.232    1.233   -0.001     0.001     9.420
 N4 #8      O2 #10        45   32     0      1.232    1.233   -0.001     0.000     9.420
 N5 #11     O3 #12        46    7     0      1.235    1.235    0.000     0.000     9.329
 N6 #13     O4 #14        45   32     0      1.233    1.233    0.000     0.000     9.420
 N6 #13     O5 #15        45   32     0      1.232    1.233   -0.001     0.001     9.420

      TOTAL BOND STRAIN ENERGY =     1.4579


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2     8    1    8    0     115.377    110.856      4.521      0.522      1.203
 N1   C1 #1      H1     8    1    5    0     111.915    110.297      1.618      0.037      0.653
 N1   C1 #1      H2     8    1    5    0     105.573    110.297     -4.724      0.330      0.653
 N2   C1 #1      H1     8    1    5    0     107.986    110.297     -2.311      0.078      0.653
 N2   C1 #1      H2     8    1    5    0     109.728    110.297     -0.569      0.005      0.653
 H1   C1 #1      H2     5    1    5    0     105.826    108.836     -3.010      0.105      0.516
 N2   C2 #2      N3     8    1    8    0     112.868    110.856      2.012      0.105      1.203
 N2   C2 #2      H3     8    1    5    0     111.396    110.297      1.099      0.017      0.653
 N2   C2 #2      H4     8    1    5    0     111.089    110.297      0.792      0.009      0.653
 N3   C2 #2      H3     8    1    5    0     109.194    110.297     -1.103      0.018      0.653
 N3   C2 #2      H4     8    1    5    0     109.269    110.297     -1.028      0.015      0.653
 H3   C2 #2      H4     5    1    5    0     102.513    108.836     -6.323      0.472      0.516
 C4   C3 #3      N3     1    1    8    0     114.097    108.290      5.807      0.551      0.777
 C4   C3 #3      H5     1    1    5    0     110.109    110.549     -0.440      0.003      0.636
 C4   C3 #3      H6     1    1    5    0     109.146    110.549     -1.403      0.028      0.636
 N3   C3 #3      H5     8    1    5    0     108.857    110.297     -1.440      0.030      0.653
 N3   C3 #3      H6     8    1    5    0     110.559    110.297      0.262      0.001      0.653
 H5   C3 #3      H6     5    1    5    0     103.552    108.836     -5.284      0.327      0.516
 C3   C4 #4      N1     1    1    8    0     113.225    108.290      4.935      0.401      0.777
 C3   C4 #4      H7     1    1    5    0     111.060    110.549      0.511      0.004      0.636
 C3   C4 #4      H8     1    1    5    0     108.660    110.549     -1.889      0.050      0.636
 N1   C4 #4      H7     8    1    5    0     109.488    110.297     -0.809      0.009      0.653
 N1   C4 #4      H8     8    1    5    0     110.977    110.297      0.680      0.007      0.653
 H7   C4 #4      H8     5    1    5    0     102.953    108.836     -5.883      0.408      0.516
 C1   N1 #5      C4     1    8    1    0     119.022    107.018     12.004      3.155      1.090
 C1   N1 #5      N4     1    8   45    0     115.778    110.149      5.629      0.845      1.266
 C4   N1 #5      N4     1    8   45    0     118.772    110.149      8.623      1.939      1.266
 C1   N2 #6      C2     1    8    1    0     110.760    107.018      3.742      0.326      1.090
 C1   N2 #6      N5     1    8   46    0     113.021    111.092      1.929      0.102      1.265
 C2   N2 #6      N5     1    8   46    0     111.544    111.092      0.452      0.006      1.265
 C2   N3 #7      C3     1    8    1    0     113.642    107.018      6.624      1.000      1.090
 C2   N3 #7      N6     1    8   45    0     115.096    110.149      4.947      0.656      1.266
 C3   N3 #7      N6     1    8   45    0     117.026    110.149      6.877      1.250      1.266
 N1   N4 #8      O1     8   45   32    0     116.911    115.695      1.216      0.049      1.515
 N1   N4 #8      O2     8   45   32    0     116.442    115.695      0.747      0.018      1.515
 O1   N4 #8      O2    32   45   32    0     126.643    128.036     -1.393      0.063      1.467
 N2   N5 #11     O3     8   46    7    0     110.696    109.817      0.879      0.029      1.724
 N3   N6 #13     O4     8   45   32    0     116.855    115.695      1.160      0.044      1.515
 N3   N6 #13     O5     8   45   32    0     116.504    115.695      0.809      0.022      1.515
 O4   N6 #13     O5    32   45   32    0     126.592    128.036     -1.444      0.068      1.467

     TOTAL ANGLE STRAIN ENERGY =    13.1009


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2     8    1    8    0     115.377      4.521      0.010      0.033      0.300
 N2   C1 #1      N1     8    1    8    0     115.377      4.521      0.033      0.112      0.300
 N1   C1 #1      H1     8    1    5    0     111.915      1.618      0.010      0.014      0.358
 H1   C1 #1      N1     5    1    8    0     111.915      1.618      0.008      0.001      0.027
 N1   C1 #1      H2     8    1    5    0     105.573     -4.724      0.010     -0.042      0.358
 H2   C1 #1      N1     5    1    8    0     105.573     -4.724      0.007     -0.002      0.027
 N2   C1 #1      H1     8    1    5    0     107.986     -2.311      0.033     -0.068      0.358
 H1   C1 #1      N2     5    1    8    0     107.986     -2.311      0.008     -0.001      0.027
 N2   C1 #1      H2     8    1    5    0     109.728     -0.569      0.033     -0.017      0.358
 H2   C1 #1      N2     5    1    8    0     109.728     -0.569      0.007      0.000      0.027
 H1   C1 #1      H2     5    1    5    0     105.826     -3.010      0.008     -0.007      0.115
 H2   C1 #1      H1     5    1    5    0     105.826     -3.010      0.007     -0.006      0.115
 N2   C2 #2      N3     8    1    8    0     112.868      2.012      0.027      0.042      0.300
 N3   C2 #2      N2     8    1    8    0     112.868      2.012      0.012      0.018      0.300
 N2   C2 #2      H3     8    1    5    0     111.396      1.099      0.027      0.027      0.358
 H3   C2 #2      N2     5    1    8    0     111.396      1.099      0.008      0.001      0.027
 N2   C2 #2      H4     8    1    5    0     111.089      0.792      0.027      0.020      0.358
 H4   C2 #2      N2     5    1    8    0     111.089      0.792      0.007      0.000      0.027
 N3   C2 #2      H3     8    1    5    0     109.194     -1.103      0.012     -0.012      0.358
 H3   C2 #2      N3     5    1    8    0     109.194     -1.103      0.008     -0.001      0.027
 N3   C2 #2      H4     8    1    5    0     109.269     -1.028      0.012     -0.011      0.358
 H4   C2 #2      N3     5    1    8    0     109.269     -1.028      0.007     -0.001      0.027
 H3   C2 #2      H4     5    1    5    0     102.513     -6.323      0.008     -0.015      0.115
 H4   C2 #2      H3     5    1    5    0     102.513     -6.323      0.007     -0.013      0.115
 C4   C3 #3      N3     1    1    8    0     114.097      5.807      0.032      0.064      0.136
 N3   C3 #3      C4     8    1    1    0     114.097      5.807      0.013      0.055      0.282
 C4   C3 #3      H5     1    1    5    0     110.109     -0.440      0.032     -0.008      0.227
 H5   C3 #3      C4     5    1    1    0     110.109     -0.440      0.005      0.000      0.070
 C4   C3 #3      H6     1    1    5    0     109.146     -1.403      0.032     -0.026      0.227
 H6   C3 #3      C4     5    1    1    0     109.146     -1.403      0.005     -0.001      0.070
 N3   C3 #3      H5     8    1    5    0     108.857     -1.440      0.013     -0.017      0.358
 H5   C3 #3      N3     5    1    8    0     108.857     -1.440      0.005     -0.001      0.027
 N3   C3 #3      H6     8    1    5    0     110.559      0.262      0.013      0.003      0.358
 H6   C3 #3      N3     5    1    8    0     110.559      0.262      0.005      0.000      0.027
 H5   C3 #3      H6     5    1    5    0     103.552     -5.284      0.005     -0.008      0.115
 H6   C3 #3      H5     5    1    5    0     103.552     -5.284      0.005     -0.008      0.115
 C3   C4 #4      N1     1    1    8    0     113.225      4.935      0.032      0.054      0.136
 N1   C4 #4      C3     8    1    1    0     113.225      4.935      0.006      0.020      0.282
 C3   C4 #4      H7     1    1    5    0     111.060      0.511      0.032      0.009      0.227
 H7   C4 #4      C3     5    1    1    0     111.060      0.511      0.005      0.000      0.070
 C3   C4 #4      H8     1    1    5    0     108.660     -1.889      0.032     -0.035      0.227
 H8   C4 #4      C3     5    1    1    0     108.660     -1.889      0.006     -0.002      0.070
 N1   C4 #4      H7     8    1    5    0     109.488     -0.809      0.006     -0.004      0.358
 H7   C4 #4      N1     5    1    8    0     109.488     -0.809      0.005      0.000      0.027
 N1   C4 #4      H8     8    1    5    0     110.977      0.680      0.006      0.003      0.358
 H8   C4 #4      N1     5    1    8    0     110.977      0.680      0.006      0.000      0.027
 H7   C4 #4      H8     5    1    5    0     102.953     -5.883      0.005     -0.008      0.115
 H8   C4 #4      H7     5    1    5    0     102.953     -5.883      0.006     -0.009      0.115
 C1   N1 #5      C4     1    8    1    0     119.022     12.004      0.010      0.092      0.312
 C4   N1 #5      C1     1    8    1    0     119.022     12.004      0.006      0.053      0.312
 C1   N1 #5      N4     1    8   45    0     115.778      5.629      0.010      0.042      0.300
 N4   N1 #5      C1    45    8    1    0     115.778      5.629      0.011      0.046      0.300
 C4   N1 #5      N4     1    8   45    0     118.772      8.623      0.006      0.037      0.300
 N4   N1 #5      C4    45    8    1    0     118.772      8.623      0.011      0.071      0.300
 C1   N2 #6      C2     1    8    1    0     110.760      3.742      0.033      0.097      0.312
 C2   N2 #6      C1     1    8    1    0     110.760      3.742      0.027      0.080      0.312
 C1   N2 #6      N5     1    8   46    0     113.021      1.929      0.033      0.048      0.300
 N5   N2 #6      C1    46    8    1    0     113.021      1.929      0.017      0.024      0.300
 C2   N2 #6      N5     1    8   46    0     111.544      0.452      0.027      0.009      0.300
 N5   N2 #6      C2    46    8    1    0     111.544      0.452      0.017      0.006      0.300
 C2   N3 #7      C3     1    8    1    0     113.642      6.624      0.012      0.060      0.312
 C3   N3 #7      C2     1    8    1    0     113.642      6.624      0.013      0.069      0.312
 C2   N3 #7      N6     1    8   45    0     115.096      4.947      0.012      0.043      0.300
 N6   N3 #7      C2    45    8    1    0     115.096      4.947      0.020      0.073      0.300
 C3   N3 #7      N6     1    8   45    0     117.026      6.877      0.013      0.069      0.300
 N6   N3 #7      C3    45    8    1    0     117.026      6.877      0.020      0.101      0.300
 N1   N4 #8      O1     8   45   32    0     116.911      1.216      0.011      0.010      0.300
 O1   N4 #8      N1    32   45    8    0     116.911      1.216     -0.001     -0.001      0.300
 N1   N4 #8      O2     8   45   32    0     116.442      0.747      0.011      0.006      0.300
 O2   N4 #8      N1    32   45    8    0     116.442      0.747     -0.001      0.000      0.300
 O1   N4 #8      O2    32   45   32    0     126.643     -1.393     -0.001      0.001      0.300
 O2   N4 #8      O1    32   45   32    0     126.643     -1.393     -0.001      0.001      0.300
 N2   N5 #11     O3     8   46    7    0     110.696      0.879      0.017      0.011      0.300
 O3   N5 #11     N2     7   46    8    0     110.696      0.879      0.000      0.000      0.300
 N3   N6 #13     O4     8   45   32    0     116.855      1.160      0.020      0.017      0.300
 O4   N6 #13     N3    32   45    8    0     116.855      1.160      0.000      0.000      0.300
 N3   N6 #13     O5     8   45   32    0     116.504      0.809      0.020      0.012      0.300
 O5   N6 #13     N3    32   45    8    0     116.504      0.809     -0.001     -0.001      0.300
 O4   N6 #13     O5    32   45   32    0     126.592     -1.444      0.000      0.000      0.300
 O5   N6 #13     O4    32   45   32    0     126.592     -1.444     -0.001      0.001      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2299


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   N4 #8          1  8  1 45        25.406       0.000      0.000
 C1   N1   N4   C4 #4          1  8 45  1       -24.621       0.000      0.000
 C4   N1   N4   C1 #1          1  8 45  1        25.340       0.000      0.000
 C1   N2   C2   N5 #11         1  8  1 46       -48.125       0.000      0.000
 C1   N2   N5   C2 #2          1  8 46  1        49.157       0.000      0.000
 C2   N2   N5   C1 #1          1  8 46  1       -48.465       0.000      0.000
 C2   N3   C3   N6 #13         1  8  1 45        36.594       0.000      0.000
 C2   N3   N6   C3 #3          1  8 45  1       -37.088       0.000      0.000
 C3   N3   N6   C2 #2          1  8 45  1        37.811       0.000      0.000
 N1   N4   O1   O2 #10         8 45 32 32         0.558       0.001      0.150
 N1   N4   O2   O1 #9          8 45 32 32        -0.556       0.001      0.150
 O1   N4   O2   N1 #5         32 45 32  8         0.621       0.001      0.150
 N3   N6   O4   O5 #15         8 45 32 32        -2.127       0.015      0.150
 N3   N6   O5   O4 #14         8 45 32 32         2.120       0.015      0.150
 O4   N6   O5   N3 #7         32 45 32  8        -2.364       0.018      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0513


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #5      C4 #4      C3        1   8   1   1     0     -66.212     0.357  -0.439   0.786   0.272
 C1   N1 #5      C4 #4      H7        1   8   1   5     0      58.305     0.022   0.393  -0.385   0.562
 C1   N1 #5      C4 #4      H8        1   8   1   5     0     171.280     0.022   0.393  -0.385   0.562
 C1   N1 #5      N4 #8      O1        1   8  45  32     0     153.503     0.717   0.000   3.600   0.000
 C1   N1 #5      N4 #8      O2        1   8  45  32     0     -25.873     0.686   0.000   3.600   0.000
 C1   N2 #6      C2 #2      N3        1   8   1   8     0     -91.107    -0.035   0.000  -0.300   0.500
 C1   N2 #6      C2 #2      H3        1   8   1   5     0     145.630     0.256   0.393  -0.385   0.562
 C1   N2 #6      C2 #2      H4        1   8   1   5     0      32.021     0.506   0.393  -0.385   0.562
 C1   N2 #6      N5 #11     O3        1   8  46   7     0      72.879     3.288   0.000   3.600   0.000
 C2   N2 #6      C1 #1      N1        1   8   1   8     0      72.547    -0.221   0.000  -0.300   0.500
 C2   N2 #6      C1 #1      H1        1   8   1   5     0     -53.491     0.081   0.393  -0.385   0.562
 C2   N2 #6      C1 #1      H2        1   8   1   5     0    -168.391     0.039   0.393  -0.385   0.562
 C2   N2 #6      N5 #11     O3        1   8  46   7     0    -161.543     0.361   0.000   3.600   0.000
 C2   N3 #7      C3 #3      C4        1   8   1   1     0     -62.220     0.294  -0.439   0.786   0.272
 C2   N3 #7      C3 #3      H5        1   8   1   5     0      61.198    -0.004   0.393  -0.385   0.562
 C2   N3 #7      C3 #3      H6        1   8   1   5     0     174.312     0.010   0.393  -0.385   0.562
 C2   N3 #7      N6 #13     O4        1   8  45  32     0     146.839     1.077   0.000   3.600   0.000
 C2   N3 #7      N6 #13     O5        1   8  45  32     0     -35.538     1.216   0.000   3.600   0.000
 C3   C4 #4      N1 #5      N4        1   1   8  45     0      84.483    -0.118   0.000  -0.300   0.500
 C3   N3 #7      C2 #2      N2        1   8   1   8     0      66.560    -0.238   0.000  -0.300   0.500
 C3   N3 #7      C2 #2      H3        1   8   1   5     0    -168.964     0.035   0.393  -0.385   0.562
 C3   N3 #7      C2 #2      H4        1   8   1   5     0     -57.574     0.030   0.393  -0.385   0.562
 C3   N3 #7      N6 #13     O4        1   8  45  32     0       9.446     0.097   0.000   3.600   0.000
 C3   N3 #7      N6 #13     O5        1   8  45  32     0    -172.931     0.055   0.000   3.600   0.000
 C4   C3 #3      N3 #7      N6        1   1   8  45     0      75.772    -0.201   0.000  -0.300   0.500
 C4   N1 #5      C1 #1      N2        1   8   1   8     0      -1.733     0.499   0.000  -0.300   0.500
 C4   N1 #5      C1 #1      H1        1   8   1   5     0     122.268     0.376   0.393  -0.385   0.562
 C4   N1 #5      C1 #1      H2        1   8   1   5     0    -123.069     0.377   0.393  -0.385   0.562
 C4   N1 #5      N4 #8      O1        1   8  45  32     0       1.882     0.004   0.000   3.600   0.000
 C4   N1 #5      N4 #8      O2        1   8  45  32     0    -177.495     0.007   0.000   3.600   0.000
 N1   C1 #1      N2 #6      N5        8   1   8  46     0    -161.455     0.079   0.000  -0.300   0.500
 N1   C4 #4      C3 #3      N3        8   1   1   8     0      82.412     1.417   1.055   0.834   0.000
 N1   C4 #4      C3 #3      H5        8   1   1   5     0     -40.327    -1.091  -0.744  -1.235   0.337
 N1   C4 #4      C3 #3      H6        8   1   1   5     0    -153.360    -0.149  -0.744  -1.235   0.337
 N2   C1 #1      N1 #5      N4        8   1   8  45     0    -153.280     0.147   0.000  -0.300   0.500
 N2   C2 #2      N3 #7      N6        8   1   8  45     0     -72.270    -0.222   0.000  -0.300   0.500
 N3   C2 #2      N2 #6      N5        8   1   8  46     0     142.074     0.237   0.000  -0.300   0.500
 N3   C3 #3      C4 #4      H7        8   1   1   5     0     -41.248    -1.114  -0.744  -1.235   0.337
 N3   C3 #3      C4 #4      H8        8   1   1   5     0    -153.803    -0.144  -0.744  -1.235   0.337
 N4   N1 #5      C1 #1      H1       45   8   1   5     0     -29.279     0.188   0.000  -0.300   0.500
 N4   N1 #5      C1 #1      H2       45   8   1   5     0      85.384    -0.108   0.000  -0.300   0.500
 N4   N1 #5      C4 #4      H7       45   8   1   5     0    -150.999     0.166   0.000  -0.300   0.500
 N4   N1 #5      C4 #4      H8       45   8   1   5     0     -38.024     0.034   0.000  -0.300   0.500
 N5   N2 #6      C1 #1      H1       46   8   1   5     0      72.507    -0.221   0.000  -0.300   0.500
 N5   N2 #6      C1 #1      H2       46   8   1   5     0     -42.392    -0.037   0.000  -0.300   0.500
 N5   N2 #6      C2 #2      H3       46   8   1   5     0      18.811     0.357   0.000  -0.300   0.500
 N5   N2 #6      C2 #2      H4       46   8   1   5     0     -94.799     0.014   0.000  -0.300   0.500
 N6   N3 #7      C2 #2      H3       45   8   1   5     0      52.205    -0.167   0.000  -0.300   0.500
 N6   N3 #7      C2 #2      H4       45   8   1   5     0     163.596     0.063   0.000  -0.300   0.500
 N6   N3 #7      C3 #3      H5       45   8   1   5     0    -160.810     0.084   0.000  -0.300   0.500
 N6   N3 #7      C3 #3      H6       45   8   1   5     0     -47.695    -0.114   0.000  -0.300   0.500
 H5   C3 #3      C4 #4      H7        5   1   1   5     0    -163.986    -0.048   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H8        5   1   1   5     0      83.459    -1.106   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H7        5   1   1   5     0      82.981    -1.105   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H8        5   1   1   5     0     -29.574     0.088   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.8412


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -115.063    36.532    72.713   -36.180  -159.102     7.506

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       3.141    0.424    1.013   -0.588   11.380  3.938  0.068 
 C4 #4      C2 #2       3.033    0.734    1.471   -0.737   11.780  3.938  0.068 
 N1 #5      C2 #2       3.082    0.709    1.447   -0.738  -22.890  3.984  0.070 
 N2 #6      C3 #3       3.015    0.966    1.816   -0.850   -7.987  3.984  0.070 
 N2 #6      C4 #4       2.805    2.323    3.671   -1.348   -8.575  3.984  0.070 
 N3 #7      C1 #1       3.230    0.327    0.872   -0.545  -21.854  3.984  0.070 
 N3 #7      N1 #5       3.235    0.402    1.002   -0.600   21.541  4.028  0.072 
 N4 #8      C2 #2       4.076   -0.068    0.052   -0.120   44.896  3.984  0.070 
 N4 #8      C3 #3       3.245    0.299    0.829   -0.529   21.081  3.984  0.070 
 N4 #8      N2 #6       3.677   -0.035    0.227   -0.262  -25.130  4.028  0.072 
 N4 #8      N3 #7       4.225   -0.067    0.039   -0.106  -42.770  4.028  0.072 
 O1 #9      C1 #1       3.477   -0.038    0.207   -0.244  -19.830  3.795  0.069 
 O1 #9      C3 #3       3.246    0.088    0.470   -0.382  -14.147  3.795  0.069 
 O1 #9      C4 #4       2.634    2.674    4.132   -1.458  -13.028  3.795  0.069 
 O2 #10     C1 #1       2.618    2.852    4.368   -1.516  -26.214  3.795  0.069 
 O2 #10     C3 #3       4.302   -0.047    0.013   -0.061  -10.713  3.795  0.069 
 O2 #10     C4 #4       3.538   -0.051    0.167   -0.218   -9.745  3.795  0.069 
 O2 #10     N2 #6       4.073   -0.063    0.034   -0.097   15.246  3.850  0.070 
 N5 #11     C3 #3       4.296   -0.062    0.032   -0.094   -0.293  4.053  0.069 
 N5 #11     C4 #4       4.085   -0.069    0.062   -0.131   -0.308  4.053  0.069 
 N5 #11     N1 #5       3.625    0.008    0.325   -0.317    0.513  4.093  0.072 
 N5 #11     N3 #7       3.511    0.083    0.473   -0.390    0.529  4.093  0.072 
 N5 #11     N4 #8       4.725   -0.045    0.011   -0.056   -1.020  4.093  0.072 
 O3 #12     C1 #1       2.779    1.197    2.119   -0.921   -7.692  3.747  0.067 
 O3 #12     C2 #2       3.394   -0.025    0.229   -0.254   -6.319  3.747  0.067 
 O3 #12     N1 #5       3.953   -0.063    0.041   -0.105    7.154  3.805  0.067 
 O3 #12     N3 #7       4.386   -0.042    0.010   -0.053    6.456  3.805  0.067 
 N6 #13     C1 #1       4.109   -0.067    0.047   -0.114   44.543  3.984  0.070 
 N6 #13     C4 #4       3.167    0.464    1.083   -0.620   21.595  3.984  0.070 
 N6 #13     N1 #5       4.126   -0.070    0.053   -0.123  -43.786  4.028  0.072 
 N6 #13     N2 #6       3.041    1.030    1.921   -0.891  -30.295  4.028  0.072 
 N6 #13     N5 #11      3.871   -0.061    0.145   -0.207   -1.242  4.093  0.072 
 O4 #14     C2 #2       3.454   -0.031    0.224   -0.255  -19.957  3.795  0.069 
 O4 #14     C3 #3       2.615    2.880    4.405   -1.525  -13.119  3.795  0.069 
 O4 #14     C4 #4       3.147    0.203    0.670   -0.466  -14.583  3.795  0.069 
 O4 #14     N1 #5       4.402   -0.046    0.012   -0.058   20.675  3.850  0.070 
 O4 #14     N2 #6       3.874   -0.070    0.065   -0.134   16.018  3.850  0.070 
 O5 #15     C2 #2       2.661    2.391    3.756   -1.365  -25.792  3.795  0.069 
 O5 #15     C3 #3       3.534   -0.051    0.169   -0.220   -9.755  3.795  0.069 
 O5 #15     C4 #4       4.221   -0.051    0.017   -0.069  -10.915  3.795  0.069 
 O5 #15     N2 #6       3.295    0.088    0.474   -0.386   18.793  3.850  0.070 
 O5 #15     N5 #11      3.720   -0.058    0.135   -0.193    0.650  3.930  0.068 
 H1 #16     C2 #2       2.607    0.673    1.125   -0.451    0.000  3.599  0.028 
 H1 #16     C3 #3       3.567   -0.028    0.031   -0.060    0.000  3.599  0.028 
 H1 #16     C4 #4       3.271   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H1 #16     N3 #7       3.614   -0.028    0.033   -0.061    0.000  3.667  0.028 
 H1 #16     N4 #8       2.540    1.097    1.690   -0.593    0.000  3.667  0.028 
 H1 #16     O1 #9       3.619   -0.029    0.014   -0.043    0.000  3.368  0.034 
 H1 #16     O2 #10      2.419    0.914    1.499   -0.585    0.000  3.368  0.034 
 H1 #16     N5 #11      2.697    0.705    1.152   -0.447    0.000  3.763  0.026 
 H1 #16     O3 #12      3.362   -0.035    0.026   -0.062    0.000  3.280  0.036 
 H2 #17     C2 #2       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H2 #17     C4 #4       3.206   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H2 #17     N4 #8       2.821    0.304    0.608   -0.303    0.000  3.667  0.028 
 H2 #17     O2 #10      2.739    0.151    0.415   -0.264    0.000  3.368  0.034 
 H2 #17     N5 #11      2.511    1.498    2.201   -0.704    0.000  3.763  0.026 
 H2 #17     O3 #12      2.469    0.537    0.992   -0.455    0.000  3.280  0.036 
 H3 #18     C1 #1       3.334   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H3 #18     C3 #3       3.382   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H3 #18     N5 #11      2.401    2.278    3.214   -0.936    0.000  3.763  0.026 
 H3 #18     O3 #12      3.554   -0.030    0.013   -0.043    0.000  3.280  0.036 
 H3 #18     N6 #13      2.617    0.790    1.280   -0.490    0.000  3.667  0.028 
 H3 #18     O5 #15      2.366    1.174    1.849   -0.675    0.000  3.368  0.034 
 H4 #19     C1 #1       2.515    1.011    1.579   -0.568    0.000  3.599  0.028 
 H4 #19     C3 #3       2.684    0.470    0.844   -0.375    0.000  3.599  0.028 
 H4 #19     C4 #4       3.376   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H4 #19     N1 #5       3.142    0.034    0.185   -0.152    0.000  3.667  0.028 
 H4 #19     N4 #8       3.801   -0.026    0.017   -0.044    0.000  3.667  0.028 
 H4 #19     N5 #11      2.886    0.298    0.588   -0.290    0.000  3.763  0.026 
 H4 #19     N6 #13      3.306   -0.008    0.101   -0.109    0.000  3.667  0.028 
 H4 #19     O5 #15      3.636   -0.029    0.013   -0.042    0.000  3.368  0.034 
 H4 #19     H1 #16      2.227    0.337    0.615   -0.278    0.000  2.970  0.022 
 H5 #20     C1 #1       3.261   -0.011    0.096   -0.107    0.000  3.599  0.028 
 H5 #20     C2 #2       2.706    0.423    0.779   -0.356    0.000  3.599  0.028 
 H5 #20     N1 #5       2.638    0.721    1.186   -0.466    0.000  3.667  0.028 
 H5 #20     N2 #6       3.428   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H5 #20     N4 #8       2.954    0.146    0.372   -0.226    0.000  3.667  0.028 
 H5 #20     O1 #9       2.844    0.065    0.272   -0.207    0.000  3.368  0.034 
 H5 #20     N6 #13      3.313   -0.009    0.099   -0.108    0.000  3.667  0.028 
 H5 #20     O4 #14      3.640   -0.029    0.013   -0.041    0.000  3.368  0.034 
 H5 #20     H4 #19      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H6 #21     C2 #2       3.396   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H6 #21     N1 #5       3.388   -0.018    0.075   -0.093    0.000  3.667  0.028 
 H6 #21     O1 #9       3.692   -0.027    0.010   -0.038    0.000  3.368  0.034 
 H6 #21     N6 #13      2.645    0.701    1.159   -0.459    0.000  3.667  0.028 
 H6 #21     O4 #14      2.401    0.994    1.608   -0.614    0.000  3.368  0.034 
 H7 #22     C1 #1       2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H7 #22     C2 #2       3.186    0.003    0.127   -0.124    0.000  3.599  0.028 
 H7 #22     N2 #6       2.693    0.564    0.973   -0.409    0.000  3.667  0.028 
 H7 #22     N3 #7       2.682    0.594    1.014   -0.420    0.000  3.667  0.028 
 H7 #22     N4 #8       3.293   -0.006    0.106   -0.112    0.000  3.667  0.028 
 H7 #22     O1 #9       3.628   -0.029    0.013   -0.042    0.000  3.368  0.034 
 H7 #22     N5 #11      3.833   -0.026    0.020   -0.046    0.000  3.763  0.026 
 H7 #22     N6 #13      2.858    0.251    0.531   -0.279    0.000  3.667  0.028 
 H7 #22     O4 #14      2.715    0.179    0.458   -0.279    0.000  3.368  0.034 
 H7 #22     H5 #20      3.081   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H7 #22     H6 #21      2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H8 #23     C1 #1       3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H8 #23     N2 #6       3.888   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H8 #23     N3 #7       3.401   -0.019    0.072   -0.091    0.000  3.667  0.028 
 H8 #23     N4 #8       2.617    0.793    1.284   -0.491    0.000  3.667  0.028 
 H8 #23     O1 #9       2.374    1.131    1.792   -0.660    0.000  3.368  0.034 
 H8 #23     N6 #13      3.927   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H8 #23     O4 #14      3.601   -0.030    0.014   -0.044    0.000  3.368  0.034 
 H8 #23     H5 #20      2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H8 #23     H6 #21      2.314    0.197    0.415   -0.218    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOFMEX

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    C1 #2        63    N1 #3        66    C2 #4        64
 C3 #5        63    N2 #6        10    C4 #7         3    O2 #8         7
 O3 #9         6    C5 #10        1    C6 #11        1    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    C11 #16      37
 C12 #17      37    H1 #18        5    H2 #19       28    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   C1 #2       C5A    N1 #3       N5B    C2 #4       C5B 
 C3 #5       C5A    N2 #6       NC=O   C4 #7       C=ON   O2 #8       O=CN
 O3 #9       OC=O   C5 #10      CR     C6 #11      CR     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     C11 #16     CB  
 C12 #17     CB     H1 #18      HC     H2 #19      HNCO   H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    C1 #2      0.542    N1 #3     -0.565    C2 #4      0.077
 C3 #5      0.087    N2 #6     -0.494    C4 #7      0.780    O2 #8     -0.570
 O3 #9     -0.430    C5 #10     0.280    C6 #11     0.000    C7 #12     0.053
 C8 #13    -0.150    C9 #14    -0.150    C10 #15   -0.150    C11 #16   -0.150
 C12 #17   -0.150    H1 #18     0.150    H2 #19     0.370    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.150    H9 #26     0.150    H10 #27    0.150    H11 #28    0.150
 H12 #29    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N2 #6      0.000    C4 #7      0.000    O2 #8      0.000
 O3 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -65.48715
 
 Bond Stretching          1.89063
 Angle Bending            5.06545
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.16491
 Bond Torsion
     Rotatable Bonds     -2.15471
     Ring Bonds           0.00000
     Total Torsion       -2.15471
 Nonbonded
     vdW Repulsion       46.66787
     vdW Attraction     -24.03574
     Net vdW             22.63213
 Electrostatic          -92.75574
 
     RMS gradient =  1.82E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2         59   63     0      1.361    1.360    0.001     0.000     5.787
 O1 #1      C3 #5         59   63     0      1.370    1.360    0.010     0.043     5.787
 C1 #2      N1 #3         63   66     0      1.315    1.313    0.002     0.002     8.326
 C1 #2      N2 #6         63   10     0      1.357    1.369   -0.012     0.061     6.137
 N1 #3      C2 #4         66   64     0      1.374    1.369    0.005     0.009     4.456
 C2 #4      C3 #5         64   63     0      1.378    1.377    0.001     0.001     7.118
 C2 #4      H1 #18        64    5     0      1.081    1.080    0.001     0.000     5.506
 C3 #5      C7 #12        63   37     1      1.456    1.436    0.020     0.144     5.178
 N2 #6      C4 #7         10    3     0      1.357    1.369   -0.012     0.063     5.829
 N2 #6      H2 #19        10   28     0      1.005    1.015   -0.010     0.045     6.663
 C4 #7      O2 #8          3    7     0      1.221    1.222   -0.001     0.000    12.950
 C4 #7      O3 #9          3    6     0      1.363    1.355    0.008     0.024     5.801
 O3 #9      C5 #10         6    1     0      1.434    1.418    0.016     0.085     5.047
 C5 #10     C6 #11         1    1     0      1.516    1.508    0.008     0.021     4.258
 C5 #10     H3 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #10     H4 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #11     H5 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #11     H6 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #11     H7 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #12     C8 #13        37   37     0      1.403    1.374    0.029     0.322     5.573
 C7 #12     C9 #14        37   37     0      1.404    1.374    0.030     0.331     5.573
 C8 #13     C10 #15       37   37     0      1.398    1.374    0.024     0.229     5.573
 C8 #13     H8 #25        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #14     C11 #16       37   37     0      1.398    1.374    0.024     0.215     5.573
 C9 #14     H9 #26        37    5     0      1.089    1.084    0.005     0.011     5.306
 C10 #15    C12 #17       37   37     0      1.393    1.374    0.019     0.134     5.573
 C10 #15    H10 #27       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #16    C12 #17       37   37     0      1.392    1.374    0.018     0.129     5.573
 C11 #16    H11 #28       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #17    H12 #29       37    5     0      1.087    1.084    0.003     0.003     5.306

      TOTAL BOND STRAIN ENERGY =     1.8906


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C3    63   59   63    0     104.768    106.313     -1.545      0.067      1.273
 O1   C1 #2      N1    59   63   66    0     114.564    115.592     -1.028      0.028      1.181
 O1   C1 #2      N2    59   63   10    0     120.361    116.218      4.143      0.478      1.307
 N1   C1 #2      N2    66   63   10    0     125.075    127.617     -2.542      0.141      0.981
 C1   N1 #3      C2    63   66   64    0     103.561    103.779     -0.218      0.001      1.206
 N1   C2 #4      C3    66   64   63    0     110.413    111.621     -1.208      0.033      1.038
 N1   C2 #4      H1    66   64    5    0     121.368    120.478      0.890      0.012      0.699
 C3   C2 #4      H1    63   64    5    0     128.218    126.170      2.048      0.045      0.501
 O1   C3 #5      C2    59   63   64    0     106.694    110.108     -3.414      0.271      1.035
 O1   C3 #5      C7    59   63   37    1     117.177    114.211      2.966      0.229      1.214
 C2   C3 #5      C7    64   63   37    1     136.129    131.784      4.345      0.298      0.742
 C1   N2 #6      C4    63   10    3    0     124.087    115.381      8.706      1.703      1.091
 C1   N2 #6      H2    63   10   28    0     117.173    118.099     -0.926      0.012      0.640
 C4   N2 #6      H2     3   10   28    0     118.740    120.277     -1.537      0.030      0.575
 N2   C4 #7      O2    10    3    7    0     128.381    127.152      1.229      0.030      0.907
 N2   C4 #7      O3    10    3    6    0     108.022    112.187     -4.165      0.550      1.405
 O2   C4 #7      O3     7    3    6    0     123.597    124.425     -0.828      0.017      1.155
 C4   O3 #9      C5     3    6    1    0     114.377    108.055      6.322      0.773      0.923
 O3   C5 #10     C6     6    1    1    0     108.159    108.133      0.026      0.000      0.992
 O3   C5 #10     H3     6    1    5    0     109.739    108.577      1.162      0.023      0.781
 O3   C5 #10     H4     6    1    5    0     109.736    108.577      1.159      0.023      0.781
 C6   C5 #10     H3     1    1    5    0     109.699    110.549     -0.850      0.010      0.636
 C6   C5 #10     H4     1    1    5    0     109.698    110.549     -0.851      0.010      0.636
 H3   C5 #10     H4     5    1    5    0     109.787    108.836      0.951      0.010      0.516
 C5   C6 #11     H5     1    1    5    0     110.905    110.549      0.356      0.002      0.636
 C5   C6 #11     H6     1    1    5    0     110.613    110.549      0.064      0.000      0.636
 C5   C6 #11     H7     1    1    5    0     110.610    110.549      0.061      0.000      0.636
 H5   C6 #11     H6     5    1    5    0     108.849    108.836      0.013      0.000      0.516
 H5   C6 #11     H7     5    1    5    0     108.850    108.836      0.014      0.000      0.516
 H6   C6 #11     H7     5    1    5    0     106.902    108.836     -1.934      0.043      0.516
 C3   C7 #12     C8    63   37   37    1     120.614    120.190      0.424      0.004      0.894
 C3   C7 #12     C9    63   37   37    1     121.134    120.190      0.944      0.017      0.894
 C8   C7 #12     C9    37   37   37    0     118.252    119.977     -1.725      0.044      0.669
 C7   C8 #13     C10   37   37   37    0     120.836    119.977      0.859      0.011      0.669
 C7   C8 #13     H8    37   37    5    0     120.842    120.571      0.271      0.001      0.563
 C10  C8 #13     H8    37   37    5    0     118.322    120.571     -2.249      0.063      0.563
 C7   C9 #14     C11   37   37   37    0     120.931    119.977      0.954      0.013      0.669
 C7   C9 #14     H9    37   37    5    0     120.422    120.571     -0.149      0.000      0.563
 C11  C9 #14     H9    37   37    5    0     118.646    120.571     -1.925      0.046      0.563
 C8   C10 #15    C12   37   37   37    0     120.111    119.977      0.134      0.000      0.669
 C8   C10 #15    H10   37   37    5    0     119.960    120.571     -0.611      0.005      0.563
 C12  C10 #15    H10   37   37    5    0     119.929    120.571     -0.642      0.005      0.563
 C9   C11 #16    C12   37   37   37    0     120.051    119.977      0.074      0.000      0.669
 C9   C11 #16    H11   37   37    5    0     119.790    120.571     -0.781      0.008      0.563
 C12  C11 #16    H11   37   37    5    0     120.159    120.571     -0.412      0.002      0.563
 C10  C12 #17    C11   37   37   37    0     119.818    119.977     -0.159      0.000      0.669
 C10  C12 #17    H12   37   37    5    0     120.141    120.571     -0.430      0.002      0.563
 C11  C12 #17    H12   37   37    5    0     120.041    120.571     -0.530      0.003      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.0655


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C3    63   59   63    0     104.768     -1.545      0.001     -0.001      0.497
 C3   O1 #1      C1    63   59   63    0     104.768     -1.545      0.010     -0.020      0.497
 O1   C1 #2      N1    59   63   66    0     114.564     -1.028      0.001     -0.002      0.775
 N1   C1 #2      O1    66   63   59    0     114.564     -1.028      0.002     -0.001      0.300
 O1   C1 #2      N2    59   63   10    0     120.361      4.143      0.001      0.002      0.300
 N2   C1 #2      O1    10   63   59    0     120.361      4.143     -0.012     -0.036      0.300
 N1   C1 #2      N2    66   63   10    0     125.075     -2.542      0.002     -0.004      0.300
 N2   C1 #2      N1    10   63   66    0     125.075     -2.542     -0.012      0.022      0.300
 C1   N1 #3      C2    63   66   64    0     103.561     -0.218      0.002      0.000      0.213
 C2   N1 #3      C1    64   66   63    0     103.561     -0.218      0.005      0.001     -0.173
 N1   C2 #4      C3    66   64   63    0     110.413     -1.208      0.005     -0.001      0.078
 C3   C2 #4      N1    63   64   66    0     110.413     -1.208      0.001     -0.001      0.171
 N1   C2 #4      H1    66   64    5    0     121.368      0.890      0.005      0.005      0.452
 H1   C2 #4      N1     5   64   66    0     121.368      0.890      0.001      0.000      0.113
 C3   C2 #4      H1    63   64    5    0     128.218      2.048      0.001      0.002      0.345
 H1   C2 #4      C3     5   64   63    0     128.218      2.048      0.001      0.000      0.086
 O1   C3 #5      C2    59   63   64    0     106.694     -3.414      0.010     -0.075      0.852
 C2   C3 #5      O1    64   63   59    0     106.694     -3.414      0.001     -0.003      0.332
 O1   C3 #5      C7    59   63   37    1     117.177      2.966      0.010      0.023      0.300
 C7   C3 #5      O1    37   63   59    1     117.177      2.966      0.020      0.045      0.300
 C2   C3 #5      C7    64   63   37    1     136.129      4.345      0.001      0.004      0.300
 C7   C3 #5      C2    37   63   64    1     136.129      4.345      0.020      0.066      0.300
 C1   N2 #6      C4    63   10    3    0     124.087      8.706     -0.012     -0.076      0.300
 C4   N2 #6      C1     3   10   63    0     124.087      8.706     -0.012     -0.079      0.300
 C1   N2 #6      H2    63   10   28    0     117.173     -0.926     -0.012      0.008      0.300
 H2   N2 #6      C1    28   10   63    0     117.173     -0.926     -0.010      0.002      0.100
 C4   N2 #6      H2     3   10   28    0     118.740     -1.537     -0.012      0.006      0.137
 H2   N2 #6      C4    28   10    3    0     118.740     -1.537     -0.010      0.002      0.066
 N2   C4 #7      O2    10    3    7    0     128.381      1.229     -0.012     -0.013      0.353
 O2   C4 #7      N2     7    3   10    0     128.381      1.229     -0.001     -0.001      0.771
 N2   C4 #7      O3    10    3    6    0     108.022     -4.165     -0.012      0.038      0.300
 O3   C4 #7      N2     6    3   10    0     108.022     -4.165      0.008     -0.024      0.300
 O2   C4 #7      O3     7    3    6    0     123.597     -0.828     -0.001      0.001      0.578
 O3   C4 #7      O2     6    3    7    0     123.597     -0.828      0.008     -0.008      0.494
 C4   O3 #9      C5     3    6    1    0     114.377      6.322      0.008      0.031      0.252
 C5   O3 #9      C4     1    6    3    0     114.377      6.322      0.016     -0.038     -0.153
 O3   C5 #10     C6     6    1    1    0     108.159      0.026      0.016      0.000      0.417
 C6   C5 #10     O3     1    1    6    0     108.159      0.026      0.008      0.000      0.173
 O3   C5 #10     H3     6    1    5    0     109.739      1.162      0.016      0.020      0.436
 H3   C5 #10     O3     5    1    6    0     109.739      1.162      0.003      0.000      0.013
 O3   C5 #10     H4     6    1    5    0     109.736      1.159      0.016      0.020      0.436
 H4   C5 #10     O3     5    1    6    0     109.736      1.159      0.003      0.000      0.013
 C6   C5 #10     H3     1    1    5    0     109.699     -0.850      0.008     -0.004      0.227
 H3   C5 #10     C6     5    1    1    0     109.699     -0.850      0.003      0.000      0.070
 C6   C5 #10     H4     1    1    5    0     109.698     -0.851      0.008     -0.004      0.227
 H4   C5 #10     C6     5    1    1    0     109.698     -0.851      0.003      0.000      0.070
 H3   C5 #10     H4     5    1    5    0     109.787      0.951      0.003      0.001      0.115
 H4   C5 #10     H3     5    1    5    0     109.787      0.951      0.003      0.001      0.115
 C5   C6 #11     H5     1    1    5    0     110.905      0.356      0.008      0.002      0.227
 H5   C6 #11     C5     5    1    1    0     110.905      0.356      0.001      0.000      0.070
 C5   C6 #11     H6     1    1    5    0     110.613      0.064      0.008      0.000      0.227
 H6   C6 #11     C5     5    1    1    0     110.613      0.064      0.002      0.000      0.070
 C5   C6 #11     H7     1    1    5    0     110.610      0.061      0.008      0.000      0.227
 H7   C6 #11     C5     5    1    1    0     110.610      0.061      0.002      0.000      0.070
 H5   C6 #11     H6     5    1    5    0     108.849      0.013      0.001      0.000      0.115
 H6   C6 #11     H5     5    1    5    0     108.849      0.013      0.002      0.000      0.115
 H5   C6 #11     H7     5    1    5    0     108.850      0.014      0.001      0.000      0.115
 H7   C6 #11     H5     5    1    5    0     108.850      0.014      0.002      0.000      0.115
 H6   C6 #11     H7     5    1    5    0     106.902     -1.934      0.002     -0.001      0.115
 H7   C6 #11     H6     5    1    5    0     106.902     -1.934      0.002     -0.001      0.115
 C3   C7 #12     C8    63   37   37    2     120.614      0.424      0.020      0.006      0.300
 C8   C7 #12     C3    37   37   63    2     120.614      0.424      0.029      0.009      0.300
 C3   C7 #12     C9    63   37   37    2     121.134      0.944      0.020      0.014      0.300
 C9   C7 #12     C3    37   37   63    2     121.134      0.944      0.030      0.021      0.300
 C8   C7 #12     C9    37   37   37    0     118.252     -1.725      0.029      0.052     -0.411
 C9   C7 #12     C8    37   37   37    0     118.252     -1.725      0.030      0.053     -0.411
 C7   C8 #13     C10   37   37   37    0     120.836      0.859      0.029     -0.026     -0.411
 C10  C8 #13     C7    37   37   37    0     120.836      0.859      0.024     -0.022     -0.411
 C7   C8 #13     H8    37   37    5    0     120.842      0.271      0.029      0.005      0.250
 H8   C8 #13     C7     5   37   37    0     120.842      0.271      0.003      0.001      0.279
 C10  C8 #13     H8    37   37    5    0     118.322     -2.249      0.024     -0.035      0.250
 H8   C8 #13     C10    5   37   37    0     118.322     -2.249      0.003     -0.005      0.279
 C7   C9 #14     C11   37   37   37    0     120.931      0.954      0.030     -0.029     -0.411
 C11  C9 #14     C7    37   37   37    0     120.931      0.954      0.024     -0.023     -0.411
 C7   C9 #14     H9    37   37    5    0     120.422     -0.149      0.030     -0.003      0.250
 H9   C9 #14     C7     5   37   37    0     120.422     -0.149      0.005     -0.001      0.279
 C11  C9 #14     H9    37   37    5    0     118.646     -1.925      0.024     -0.029      0.250
 H9   C9 #14     C11    5   37   37    0     118.646     -1.925      0.005     -0.007      0.279
 C8   C10 #15    C12   37   37   37    0     120.111      0.134      0.024     -0.003     -0.411
 C12  C10 #15    C8    37   37   37    0     120.111      0.134      0.019     -0.003     -0.411
 C8   C10 #15    H10   37   37    5    0     119.960     -0.611      0.024     -0.009      0.250
 H10  C10 #15    C8     5   37   37    0     119.960     -0.611      0.003     -0.001      0.279
 C12  C10 #15    H10   37   37    5    0     119.929     -0.642      0.019     -0.007      0.250
 H10  C10 #15    C12    5   37   37    0     119.929     -0.642      0.003     -0.001      0.279
 C9   C11 #16    C12   37   37   37    0     120.051      0.074      0.024     -0.002     -0.411
 C12  C11 #16    C9    37   37   37    0     120.051      0.074      0.018     -0.001     -0.411
 C9   C11 #16    H11   37   37    5    0     119.790     -0.781      0.024     -0.012      0.250
 H11  C11 #16    C9     5   37   37    0     119.790     -0.781      0.003     -0.002      0.279
 C12  C11 #16    H11   37   37    5    0     120.159     -0.412      0.018     -0.005      0.250
 H11  C11 #16    C12    5   37   37    0     120.159     -0.412      0.003     -0.001      0.279
 C10  C12 #17    C11   37   37   37    0     119.818     -0.159      0.019      0.003     -0.411
 C11  C12 #17    C10   37   37   37    0     119.818     -0.159      0.018      0.003     -0.411
 C10  C12 #17    H12   37   37    5    0     120.141     -0.430      0.019     -0.005      0.250
 H12  C12 #17    C10    5   37   37    0     120.141     -0.430      0.003     -0.001      0.279
 C11  C12 #17    H12   37   37    5    0     120.041     -0.530      0.018     -0.006      0.250
 H12  C12 #17    C11    5   37   37    0     120.041     -0.530      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1649


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   N2 #6         59 63 66 10         0.000       0.000      0.050
 O1   C1   N2   N1 #3         59 63 10 66         0.000       0.000      0.050
 N1   C1   N2   O1 #1         66 63 10 59         0.000       0.000      0.050
 N1   C2   C3   H1 #18        66 64 63  5         0.000       0.000      0.043
 N1   C2   H1   C3 #5         66 64  5 63         0.000       0.000      0.043
 C3   C2   H1   N1 #3         63 64  5 66         0.000       0.000      0.043
 O1   C3   C2   C7 #12        59 63 64 37         0.000       0.000      0.050
 O1   C3   C7   C2 #4         59 63 37 64         0.000       0.000      0.050
 C2   C3   C7   O1 #1         64 63 37 59         0.000       0.000      0.050
 C1   N2   C4   H2 #19        63 10  3 28         0.000       0.000     -0.020
 C1   N2   H2   C4 #7         63 10 28  3         0.000       0.000     -0.020
 C4   N2   H2   C1 #2          3 10 28 63         0.000       0.000     -0.020
 N2   C4   O2   O3 #9         10  3  7  6         0.000       0.000      0.130
 N2   C4   O3   O2 #8         10  3  6  7         0.000       0.000      0.130
 O2   C4   O3   N2 #6          7  3  6 10         0.000       0.000      0.130
 C3   C7   C8   C9 #14        63 37 37 37         0.000       0.000      0.035
 C3   C7   C9   C8 #13        63 37 37 37         0.000       0.000      0.035
 C8   C7   C9   C3 #5         37 37 37 63         0.000       0.000      0.035
 C7   C8   C10  H8 #25        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C10 #15       37 37  5 37         0.000       0.000      0.015
 C10  C8   H8   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C9   C11  H9 #26        37 37 37  5         0.000       0.000      0.015
 C7   C9   H9   C11 #16       37 37  5 37         0.000       0.000      0.015
 C11  C9   H9   C7 #12        37 37  5 37         0.000       0.000      0.015
 C8   C10  C12  H10 #27       37 37 37  5         0.000       0.000      0.015
 C8   C10  H10  C12 #17       37 37  5 37         0.000       0.000      0.015
 C12  C10  H10  C8 #13        37 37  5 37         0.000       0.000      0.015
 C9   C11  C12  H11 #28       37 37 37  5         0.000       0.000      0.015
 C9   C11  H11  C12 #17       37 37  5 37         0.000       0.000      0.015
 C12  C11  H11  C9 #14        37 37  5 37         0.000       0.000      0.015
 C10  C12  C11  H12 #29       37 37 37  5         0.000       0.000      0.015
 C10  C12  H12  C11 #16       37 37  5 37         0.000       0.000      0.015
 C11  C12  H12  C10 #15       37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      N1 #3      C2       59  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 O1   C1 #2      N2 #6      C4       59  63  10   3     0       0.001     0.000   0.000   6.000   0.000
 O1   C1 #2      N2 #6      H2       59  63  10  28     0    -179.999     0.000   0.000   6.000   0.000
 O1   C3 #5      C2 #4      N1       59  63  64  66     0       0.001     0.000   0.000   7.000   0.000
 O1   C3 #5      C2 #4      H1       59  63  64   5     0     179.999     0.000   0.000   7.000   0.000
 O1   C3 #5      C7 #12     C8       59  63  37  37     1    -180.000     0.000   0.000   1.800   0.000
 O1   C3 #5      C7 #12     C9       59  63  37  37     1       0.000     0.000   0.000   1.800   0.000
 C1   O1 #1      C3 #5      C2       63  59  63  64     0      -0.001     0.000   0.000   7.000   0.000
 C1   O1 #1      C3 #5      C7       63  59  63  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C3       63  66  64  63     0      -0.001     0.000   0.000   7.000   0.000
 C1   N1 #3      C2 #4      H1       63  66  64   5     0    -179.999     0.000   0.000   7.000   0.000
 C1   N2 #6      C4 #7      O2       63  10   3   7     0      -0.001     0.000   0.000   6.000   0.000
 C1   N2 #6      C4 #7      O3       63  10   3   6     0     179.999     0.000   0.000   6.000   0.000
 N1   C1 #2      O1 #1      C3       66  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #2      N2 #6      C4       66  63  10   3     0    -180.000     0.000   0.000   6.000   0.000
 N1   C1 #2      N2 #6      H2       66  63  10  28     0      -0.001     0.000   0.000   6.000   0.000
 N1   C2 #4      C3 #5      C7       66  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 C2   N1 #3      C1 #2      N2       64  66  63  10     0    -179.999     0.000   0.000   7.000   0.000
 C2   C3 #5      C7 #12     C8       64  63  37  37     1       0.001     0.000   0.000   1.800   0.000
 C2   C3 #5      C7 #12     C9       64  63  37  37     1    -179.999     0.000   0.000   1.800   0.000
 C3   O1 #1      C1 #2      N2       63  59  63  10     0     179.999     0.000   0.000   7.000   0.000
 C3   C7 #12     C8 #13     C10      63  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C3   C7 #12     C8 #13     H8       63  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C3   C7 #12     C9 #14     C11      63  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C7 #12     C9 #14     H9       63  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N2   C4 #7      O3 #9      C5       10   3   6   1     0     179.999     0.000   0.000   5.500   0.000
 C4   O3 #9      C5 #10     C6        3   6   1   1     0     179.999     0.000  -0.547   0.000   0.320
 C4   O3 #9      C5 #10     H3        3   6   1   5     0     -60.359     0.427   0.572   0.000  -0.304
 C4   O3 #9      C5 #10     H4        3   6   1   5     0      60.360     0.427   0.572   0.000  -0.304
 O2   C4 #7      N2 #6      H2        7   3  10  28     0     179.999     0.000   1.435   4.975  -0.454
 O2   C4 #7      O3 #9      C5        7   3   6   1     0      -0.001    -0.253   0.682   7.184  -0.935
 O3   C4 #7      N2 #6      H2        6   3  10  28     0       0.000     0.000   0.000   6.000   0.000
 O3   C5 #10     C6 #11     H5        6   1   1   5     0    -179.999     0.000  -0.654   1.072   0.279
 O3   C5 #10     C6 #11     H6        6   1   1   5     0     -59.124     0.295  -0.654   1.072   0.279
 O3   C5 #10     C6 #11     H7        6   1   1   5     0      59.126     0.295  -0.654   1.072   0.279
 C7   C3 #5      C2 #4      H1       37  63  64   5     0      -0.002     0.000   0.000   7.000   0.000
 C7   C8 #13     C10 #15    C12      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #13     C10 #15    H10      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C9 #14     C11 #16    C12      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C9 #14     C11 #16    H11      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C7 #12     C9 #14     C11      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C8   C7 #12     C9 #14     H9       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C10 #15    C12 #17    C11      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C8   C10 #15    C12 #17    H12      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C7 #12     C8 #13     C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C9   C7 #12     C8 #13     H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C11 #16    C12 #17    C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C9   C11 #16    C12 #17    H12      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C12 #17    C11 #16    H11      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C11  C12 #17    C10 #15    H10      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C12  C10 #15    C8 #13     H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C12  C11 #16    C9 #14     H9       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 H3   C5 #10     C6 #11     H5        5   1   1   5     0      60.335    -0.834   0.284  -1.386   0.314
 H3   C5 #10     C6 #11     H6        5   1   1   5     0    -178.791     0.000   0.284  -1.386   0.314
 H3   C5 #10     C6 #11     H7        5   1   1   5     0     -60.540    -0.839   0.284  -1.386   0.314
 H4   C5 #10     C6 #11     H5        5   1   1   5     0     -60.336    -0.834   0.284  -1.386   0.314
 H4   C5 #10     C6 #11     H6        5   1   1   5     0      60.539    -0.839   0.284  -1.386   0.314
 H4   C5 #10     C6 #11     H7        5   1   1   5     0     178.789     0.000   0.284  -1.386   0.314
 H8   C8 #13     C10 #15    H10       5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H9   C9 #14     C11 #16    H11       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H10  C10 #15    C12 #17    H12       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H11  C11 #16    C12 #17    H12       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.1547


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -72.278    22.632    46.668   -24.036   -92.756    -2.155

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      C2 #4       3.439    0.113    0.509   -0.396   -2.722  4.055  0.068 
 N2 #6      C3 #5       3.460    0.094    0.475   -0.381   -3.049  4.055  0.068 
 C4 #7      O1 #1       2.806    1.152    2.048   -0.897  -19.044  3.776  0.066 
 C4 #7      N1 #3       3.619   -0.058    0.133   -0.191  -29.931  3.823  0.067 
 C4 #7      C2 #4       4.485   -0.053    0.021   -0.074    4.409  4.095  0.067 
 C4 #7      C3 #5       4.138   -0.066    0.059   -0.125    5.381  4.095  0.067 
 O2 #8      O1 #1       2.680    0.868    1.717   -0.848   19.411  3.493  0.076 
 O2 #8      C1 #2       2.881    1.212    2.099   -0.887  -26.257  3.916  0.061 
 O2 #8      C3 #5       4.040   -0.059    0.041   -0.099   -4.027  3.916  0.061 
 O3 #9      C1 #2       3.508   -0.003    0.262   -0.265  -16.318  3.936  0.063 
 C5 #10     N2 #6       3.518   -0.016    0.264   -0.280   -9.655  3.914  0.070 
 C5 #10     O2 #8       2.646    2.137    3.396   -1.259  -14.744  3.747  0.067 
 C6 #11     C4 #7       3.645   -0.041    0.192   -0.233    0.000  3.961  0.068 
 C6 #11     O2 #8       4.140   -0.051    0.018   -0.069    0.000  3.747  0.067 
 C7 #12     C1 #2       3.535    0.134    0.546   -0.412    1.996  4.193  0.068 
 C7 #12     N1 #3       3.705   -0.049    0.143   -0.193   -1.987  3.955  0.063 
 C8 #13     O1 #1       3.703   -0.052    0.123   -0.175    2.787  3.916  0.061 
 C8 #13     C1 #2       4.645   -0.051    0.018   -0.069   -5.752  4.193  0.068 
 C8 #13     N1 #3       4.483   -0.043    0.012   -0.055    6.211  3.955  0.063 
 C8 #13     C2 #4       3.174    0.933    1.756   -0.823   -0.894  4.193  0.068 
 C9 #14     O1 #1       2.808    1.647    2.692   -1.045    3.660  3.916  0.061 
 C9 #14     C1 #2       4.146   -0.068    0.078   -0.146   -6.436  4.193  0.068 
 C9 #14     C2 #4       3.838   -0.036    0.205   -0.241   -0.742  4.193  0.068 
 C9 #14     O2 #8       4.456   -0.041    0.011   -0.052    6.300  3.916  0.061 
 C10 #15    C2 #4       4.570   -0.055    0.022   -0.077   -0.832  4.193  0.068 
 C10 #15    C3 #5       3.770   -0.016    0.256   -0.271   -0.851  4.193  0.068 
 C10 #15    C9 #14      2.785    4.102    5.997   -1.895    1.977  4.193  0.068 
 C11 #16    O1 #1       4.205   -0.052    0.024   -0.076    3.277  3.916  0.061 
 C11 #16    C3 #5       3.774   -0.017    0.252   -0.269   -0.850  4.193  0.068 
 C11 #16    C8 #13      2.786    4.076    5.963   -1.887    1.976  4.193  0.068 
 C12 #17    C3 #5       4.272   -0.067    0.053   -0.120   -1.003  4.193  0.068 
 C12 #17    C7 #12      2.816    3.673    5.437   -1.764   -0.691  4.193  0.068 
 H1 #18     O1 #1       3.260   -0.036    0.039   -0.075   -3.160  3.280  0.036 
 H1 #18     C1 #2       3.144    0.073    0.240   -0.166    6.341  3.793  0.025 
 H1 #18     C7 #12      3.101    0.098    0.280   -0.182    0.628  3.793  0.025 
 H1 #18     C8 #13      3.167    0.062    0.221   -0.159   -2.323  3.793  0.025 
 H2 #19     N1 #3       2.579   -0.017    0.012   -0.029  -19.817  2.494  0.018 
 H2 #19     O3 #9       2.300   -0.014    0.046   -0.060  -16.865  2.469  0.019 
 H3 #20     N2 #6       3.865   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H3 #20     C4 #7       2.634    0.654    1.093   -0.439    0.000  3.633  0.027 
 H3 #20     O2 #8       2.622    0.217    0.526   -0.309    0.000  3.280  0.036 
 H4 #21     N2 #6       3.865   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H4 #21     C4 #7       2.634    0.654    1.093   -0.439    0.000  3.633  0.027 
 H4 #21     O2 #8       2.622    0.217    0.526   -0.309    0.000  3.280  0.036 
 H5 #22     O3 #9       3.350   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H5 #22     H3 #20      2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H5 #22     H4 #21      2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H6 #23     O3 #9       2.644    0.233    0.545   -0.313    0.000  3.325  0.035 
 H6 #23     H3 #20      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #23     H4 #21      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H7 #24     O3 #9       2.644    0.233    0.545   -0.313    0.000  3.325  0.035 
 H7 #24     H3 #20      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H7 #24     H4 #21      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #25     C2 #4       2.907    0.284    0.560   -0.275    1.300  3.793  0.025 
 H8 #25     C3 #5       2.721    0.661    1.082   -0.421    1.173  3.793  0.025 
 H8 #25     C9 #14      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #25     C11 #16     3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H8 #25     C12 #17     3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #25     H1 #18      2.542    0.027    0.146   -0.119    2.883  2.970  0.022 
 H9 #26     O1 #1       2.474    0.522    0.970   -0.449   -5.525  3.280  0.036 
 H9 #26     C1 #2       3.822   -0.024    0.022   -0.047    6.974  3.793  0.025 
 H9 #26     C3 #5       2.725    0.649    1.065   -0.416    1.171  3.793  0.025 
 H9 #26     O2 #8       3.514   -0.031    0.015   -0.046   -7.965  3.280  0.036 
 H9 #26     C8 #13      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H9 #26     C10 #15     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H9 #26     C12 #17     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H10 #27    C7 #12      3.419   -0.007    0.090   -0.097    0.571  3.793  0.025 
 H10 #27    C9 #14      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #27    C11 #16     3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H10 #27    H8 #25      2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H11 #28    C7 #12      3.418   -0.007    0.090   -0.097    0.571  3.793  0.025 
 H11 #28    C8 #13      3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H11 #28    C10 #15     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H11 #28    H9 #26      2.460    0.065    0.212   -0.147    2.233  2.970  0.022 
 H12 #29    C7 #12      3.903   -0.024    0.017   -0.041    0.668  3.793  0.025 
 H12 #29    C8 #13      3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H12 #29    C9 #14      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #29    H10 #27     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H12 #29    H11 #28     2.482    0.053    0.191   -0.138    2.213  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOFNIC

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N          23
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          24
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C1 #2         1    C2 #3         1    H1 #4         5
 C3 #5        20    H2 #6         5    C4 #7        20    H3 #8         5
 H4 #9         5    C5 #10        3    C6 #11        3    C7 #12        1
 H5 #13        5    H6 #14        5    H7 #15        5    C8 #16        1
 H8 #17        5    H9 #18        5    C9 #19       64    H10 #20       5
 C10 #21      63    H11 #22       5    N1 #23       10    N2 #24       39
 N3 #25       65    N4 #26       66    O1 #27       32    O2 #28       32
 O3 #29        7    O4 #30        7    O5 #31        6    H12 #32      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    C1 #2       CR     C2 #3       CR     H1 #4       HC  
 C3 #5       CR4R   H2 #6       HC     C4 #7       CR4R   H3 #8       HC  
 H4 #9       HC     C5 #10      C=ON   C6 #11      COO    C7 #12      CR  
 H5 #13      HC     H6 #14      HC     H7 #15      HC     C8 #16      CR  
 H8 #17      HC     H9 #18      HC     C9 #19      C5B    H10 #20     HC  
 C10 #21     C5A    H11 #22     HC     N1 #23      NC=O   N2 #24      NPYL
 N3 #25      N5A    N4 #26      N5B    O1 #27      O2S    O2 #28      O2S 
 O3 #29      O=CN   O4 #30      O=CO   O5 #31      OC=O   H12 #32     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.096    C1 #2      0.105    C2 #3      0.361    H1 #4      0.000
 C3 #5      0.324    H2 #6      0.000    C4 #7      0.053    H3 #8      0.000
 H4 #9      0.000    C5 #10     0.577    C6 #11     0.659    C7 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    C8 #16     0.256
 H8 #17     0.000    H9 #18     0.000    C9 #19     0.077    H10 #20    0.150
 C10 #21   -0.302    H11 #22    0.150    N1 #23    -0.585    N2 #24     0.314
 N3 #25    -0.418    N4 #26    -0.227    O1 #27    -0.650    O2 #28    -0.650
 O3 #29    -0.570    O4 #30    -0.570    O5 #31    -0.650    H12 #32    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    H1 #4      0.000
 C3 #5      0.000    H2 #6      0.000    C4 #7      0.000    H3 #8      0.000
 H4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    C8 #16     0.000
 H8 #17     0.000    H9 #18     0.000    C9 #19     0.000    H10 #20    0.000
 C10 #21    0.000    H11 #22    0.000    N1 #23     0.000    N2 #24     0.000
 N3 #25     0.000    N4 #26     0.000    O1 #27     0.000    O2 #28     0.000
 O3 #29     0.000    O4 #30     0.000    O5 #31     0.000    H12 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -60.92107
 
 Bond Stretching          2.63341
 Angle Bending           12.41457
 Out-of-Plane Bending    -3.12157
 Stretch-Bend            -0.52713
 Bond Torsion
     Rotatable Bonds      1.84114
     Ring Bonds           8.56892
     Total Torsion       10.41006
 Nonbonded
     vdW Repulsion       54.05207
     vdW Attraction     -38.95244
     Net vdW             15.09962
 Electrostatic          -97.83002
 
     RMS gradient =  3.29E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         18    1     0      1.819    1.772    0.047     0.474     3.258
 S1 #1      C3 #5         18   20     0      1.795    1.780    0.015     0.049     3.172
 S1 #1      O1 #27        18   32     0      1.447    1.450   -0.003     0.005    10.748
 S1 #1      O2 #28        18   32     0      1.451    1.450    0.001     0.002    10.748
 C1 #2      C2 #3          1    1     0      1.543    1.508    0.035     0.348     4.258
 C1 #2      C7 #12         1    1     0      1.539    1.508    0.031     0.279     4.258
 C1 #2      C8 #16         1    1     0      1.537    1.508    0.029     0.239     4.258
 C2 #3      H1 #4          1    5     0      1.100    1.093    0.007     0.015     4.766
 C2 #3      C6 #11         1    3     0      1.522    1.492    0.030     0.264     4.190
 C2 #3      N1 #23         1   10     0      1.469    1.436    0.033     0.345     4.664
 C3 #5      H2 #6         20    5     0      1.094    1.093    0.001     0.000     4.852
 C3 #5      C4 #7         20   20     0      1.528    1.526    0.002     0.001     3.663
 C3 #5      N1 #23        20   10     0      1.488    1.456    0.032     0.292     4.240
 C4 #7      H3 #8         20    5     0      1.093    1.093    0.000     0.000     4.852
 C4 #7      H4 #9         20    5     0      1.092    1.093   -0.001     0.000     4.852
 C4 #7      C5 #10        20    3     0      1.534    1.530    0.004     0.004     3.298
 C5 #10     N1 #23         3   10     0      1.371    1.369    0.002     0.001     5.829
 C5 #10     O3 #29         3    7     0      1.207    1.222   -0.015     0.225    12.950
 C6 #11     O4 #30         3    7     0      1.221    1.222   -0.001     0.000    12.950
 C6 #11     O5 #31         3    6     0      1.344    1.355   -0.011     0.048     5.801
 C7 #12     H5 #13         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H6 #14         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H7 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     H8 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #16     H9 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #16     N2 #24         1   39     0      1.447    1.445    0.002     0.001     6.114
 C9 #19     H10 #20       64    5     0      1.080    1.080    0.000     0.000     5.506
 C9 #19     C10 #21       64   63     0      1.374    1.377   -0.003     0.005     7.118
 C9 #19     N4 #26        64   66     0      1.366    1.369   -0.003     0.003     4.456
 C10 #21    H11 #22       63    5     0      1.080    1.080    0.000     0.000     5.531
 C10 #21    N2 #24        63   39     0      1.360    1.364   -0.004     0.006     6.301
 N2 #24     N3 #25        39   65     0      1.343    1.339    0.004     0.005     5.513
 N3 #25     N4 #26        65   66     0      1.326    1.323    0.003     0.005     7.243
 O5 #31     H12 #32        6   24     0      0.981    0.981    0.000     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     2.6334


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     1   18   20    0      96.045    101.315     -5.270      0.773      1.224
 C1   S1 #1      O1     1   18   32    0     109.832    107.066      2.766      0.238      1.446
 C1   S1 #1      O2     1   18   32    0     107.680    107.066      0.614      0.012      1.446
 C3   S1 #1      O1    20   18   32    0     109.923    109.292      0.631      0.012      1.383
 C3   S1 #1      O2    20   18   32    0     110.117    109.292      0.825      0.021      1.383
 O1   S1 #1      O2    32   18   32    0     120.464    120.924     -0.460      0.007      1.569
 S1   C1 #2      C2    18    1    1    0      99.953    109.315     -9.362      2.237      1.093
 S1   C1 #2      C7    18    1    1    0     110.000    109.315      0.685      0.011      1.093
 S1   C1 #2      C8    18    1    1    0     110.093    109.315      0.778      0.014      1.093
 C2   C1 #2      C7     1    1    1    0     112.320    109.608      2.712      0.135      0.851
 C2   C1 #2      C8     1    1    1    0     110.726    109.608      1.118      0.023      0.851
 C7   C1 #2      C8     1    1    1    0     112.994    109.608      3.386      0.209      0.851
 C1   C2 #3      H1     1    1    5    0     110.146    110.549     -0.403      0.002      0.636
 C1   C2 #3      C6     1    1    3    0     113.176    107.517      5.659      0.524      0.777
 C1   C2 #3      N1     1    1   10    0     107.481    109.960     -2.479      0.144      1.050
 H1   C2 #3      C6     5    1    3    0     105.487    108.385     -2.898      0.122      0.650
 H1   C2 #3      N1     5    1   10    0     106.856    107.646     -0.790      0.010      0.740
 C6   C2 #3      N1     3    1   10    0     113.504    102.655     10.849      1.512      0.634
 S1   C3 #5      H2    18   20    5    0     113.824    111.570      2.254      0.066      0.605
 S1   C3 #5      C4    18   20   20    0     120.339    113.480      6.859      0.989      1.007
 S1   C3 #5      N1    18   20   10    0     100.475    100.845     -0.370      0.004      1.404
 H2   C3 #5      C4     5   20   20    0     116.603    113.940      2.663      0.086      0.564
 H2   C3 #5      N1     5   20   10    0     112.419    112.010      0.409      0.002      0.663
 C4   C3 #5      N1    20   20   10    4      88.112     87.497      0.615      0.012      1.468
 C3   C4 #7      H3    20   20    5    0     115.228    113.940      1.288      0.020      0.564
 C3   C4 #7      H4    20   20    5    0     116.417    113.940      2.477      0.075      0.564
 C3   C4 #7      C5    20   20    3    4      85.569     88.961     -3.392      0.393      1.524
 H3   C4 #7      H4     5   20    5    0     110.006    109.107      0.899      0.008      0.439
 H3   C4 #7      C5     5   20    3    0     113.454    112.989      0.465      0.003      0.624
 H4   C4 #7      C5     5   20    3    0     114.403    112.989      1.414      0.027      0.624
 C4   C5 #10     N1    20    3   10    4      92.263     92.724     -0.461      0.006      1.338
 C4   C5 #10     O3    20    3    7    0     136.929    129.492      7.437      0.820      0.713
 N1   C5 #10     O3    10    3    7    0     130.318    127.152      3.166      0.195      0.907
 C2   C6 #11     O4     1    3    7    0     124.478    124.410      0.068      0.000      0.938
 C2   C6 #11     O5     1    3    6    0     114.938    109.716      5.222      0.601      1.043
 O4   C6 #11     O5     7    3    6    0     120.529    124.425     -3.896      0.395      1.155
 C1   C7 #12     H5     1    1    5    0     111.741    110.549      1.192      0.020      0.636
 C1   C7 #12     H6     1    1    5    0     111.312    110.549      0.763      0.008      0.636
 C1   C7 #12     H7     1    1    5    0     111.926    110.549      1.377      0.026      0.636
 H5   C7 #12     H6     5    1    5    0     107.665    108.836     -1.171      0.016      0.516
 H5   C7 #12     H7     5    1    5    0     106.462    108.836     -2.374      0.065      0.516
 H6   C7 #12     H7     5    1    5    0     107.465    108.836     -1.371      0.021      0.516
 C1   C8 #16     H8     1    1    5    0     110.614    110.549      0.065      0.000      0.636
 C1   C8 #16     H9     1    1    5    0     111.580    110.549      1.031      0.015      0.636
 C1   C8 #16     N2     1    1   39    0     114.975    109.170      5.805      0.657      0.927
 H8   C8 #16     H9     5    1    5    0     106.204    108.836     -2.632      0.080      0.516
 H8   C8 #16     N2     5    1   39    0     106.342    106.299      0.043      0.000      0.811
 H9   C8 #16     N2     5    1   39    0     106.606    106.299      0.307      0.002      0.811
 H10  C9 #19     C10    5   64   63    0     128.806    126.170      2.636      0.075      0.501
 H10  C9 #19     N4     5   64   66    0     121.709    120.478      1.231      0.023      0.699
 C10  C9 #19     N4    63   64   66    0     109.484    111.621     -2.137      0.105      1.038
 C9   C10 #21    H11   64   63    5    0     132.736    131.721      1.015      0.013      0.577
 C9   C10 #21    N2    64   63   39    0     103.648    107.255     -3.607      0.238      0.813
 H11  C10 #21    N2     5   63   39    0     123.607    121.127      2.480      0.082      0.617
 C2   N1 #23     C3     1   10   20    0     118.706    119.679     -0.973      0.020      0.960
 C2   N1 #23     C5     1   10    3    0     118.038    119.600     -1.562      0.044      0.821
 C3   N1 #23     C5    20   10    3    4      93.289     93.349     -0.060      0.000      1.371
 C8   N2 #24     C10    1   39   63    0     128.543    123.380      5.163      0.481      0.854
 C8   N2 #24     N3     1   39   65    0     119.922    118.049      1.873      0.084      1.111
 C10  N2 #24     N3    63   39   65    0     111.454    112.087     -0.633      0.011      1.284
 N2   N3 #25     N4    39   65   66    0     107.397    106.360      1.037      0.037      1.589
 C9   N4 #26     N3    64   66   65    0     107.978    107.658      0.320      0.004      1.709
 C6   O5 #31     H12    3    6   24    0     105.368    111.948     -6.580      0.579      0.583

     TOTAL ANGLE STRAIN ENERGY =    12.4146


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     1   18   20    0      96.045     -5.270      0.047     -0.187      0.300
 C3   S1 #1      C1    20   18    1    0      96.045     -5.270      0.015     -0.059      0.300
 C1   S1 #1      O1     1   18   32    0     109.832      2.766      0.047     -0.030     -0.091
 O1   S1 #1      C1    32   18    1    0     109.832      2.766     -0.003     -0.007      0.390
 C1   S1 #1      O2     1   18   32    0     107.680      0.614      0.047     -0.007     -0.091
 O2   S1 #1      C1    32   18    1    0     107.680      0.614      0.001      0.001      0.390
 C3   S1 #1      O1    20   18   32    0     109.923      0.631      0.015      0.007      0.300
 O1   S1 #1      C3    32   18   20    0     109.923      0.631     -0.003     -0.001      0.300
 C3   S1 #1      O2    20   18   32    0     110.117      0.825      0.015      0.009      0.300
 O2   S1 #1      C3    32   18   20    0     110.117      0.825      0.001      0.001      0.300
 O1   S1 #1      O2    32   18   32    0     120.464     -0.460     -0.003      0.001      0.404
 O2   S1 #1      O1    32   18   32    0     120.464     -0.460      0.001     -0.001      0.404
 S1   C1 #2      C2    18    1    1    0      99.953     -9.362      0.047     -0.554      0.500
 C2   C1 #2      S1     1    1   18    0      99.953     -9.362      0.035     -0.246      0.300
 S1   C1 #2      C7    18    1    1    0     110.000      0.685      0.047      0.041      0.500
 C7   C1 #2      S1     1    1   18    0     110.000      0.685      0.031      0.016      0.300
 S1   C1 #2      C8    18    1    1    0     110.093      0.778      0.047      0.046      0.500
 C8   C1 #2      S1     1    1   18    0     110.093      0.778      0.029      0.017      0.300
 C2   C1 #2      C7     1    1    1    0     112.320      2.712      0.035      0.049      0.206
 C7   C1 #2      C2     1    1    1    0     112.320      2.712      0.031      0.044      0.206
 C2   C1 #2      C8     1    1    1    0     110.726      1.118      0.035      0.020      0.206
 C8   C1 #2      C2     1    1    1    0     110.726      1.118      0.029      0.017      0.206
 C7   C1 #2      C8     1    1    1    0     112.994      3.386      0.031      0.054      0.206
 C8   C1 #2      C7     1    1    1    0     112.994      3.386      0.029      0.050      0.206
 C1   C2 #3      H1     1    1    5    0     110.146     -0.403      0.035     -0.008      0.227
 H1   C2 #3      C1     5    1    1    0     110.146     -0.403      0.007      0.000      0.070
 C1   C2 #3      C6     1    1    3    0     113.176      5.659      0.035      0.105      0.211
 C6   C2 #3      C1     3    1    1    0     113.176      5.659      0.030      0.040      0.092
 C1   C2 #3      N1     1    1   10    0     107.481     -2.479      0.035     -0.041      0.187
 N1   C2 #3      C1    10    1    1    0     107.481     -2.479      0.033     -0.070      0.338
 H1   C2 #3      C6     5    1    3    0     105.487     -2.898      0.007     -0.006      0.115
 C6   C2 #3      H1     3    1    5    0     105.487     -2.898      0.030     -0.035      0.157
 H1   C2 #3      N1     5    1   10    0     106.856     -0.790      0.007     -0.001      0.043
 N1   C2 #3      H1    10    1    5    0     106.856     -0.790      0.033     -0.017      0.261
 C6   C2 #3      N1     3    1   10    0     113.504     10.849      0.030      0.032      0.038
 N1   C2 #3      C6    10    1    3    0     113.504     10.849      0.033      0.176      0.195
 S1   C3 #5      H2    18   20    5    0     113.824      2.254      0.015      0.030      0.350
 H2   C3 #5      S1     5   20   18    0     113.824      2.254      0.001      0.000      0.050
 S1   C3 #5      C4    18   20   20    0     120.339      6.859      0.015      0.128      0.500
 C4   C3 #5      S1    20   20   18    0     120.339      6.859      0.002      0.011      0.300
 S1   C3 #5      N1    18   20   10    0     100.475     -0.370      0.015     -0.007      0.500
 N1   C3 #5      S1    10   20   18    0     100.475     -0.370      0.032     -0.009      0.300
 H2   C3 #5      C4     5   20   20    0     116.603      2.663      0.001      0.000      0.101
 C4   C3 #5      H2    20   20    5    0     116.603      2.663      0.002      0.001      0.079
 H2   C3 #5      N1     5   20   10    0     112.419      0.409      0.001      0.000      0.100
 N1   C3 #5      H2    10   20    5    0     112.419      0.409      0.032      0.010      0.300
 C4   C3 #5      N1    20   20   10    4      88.112      0.615      0.002      0.001      0.300
 N1   C3 #5      C4    10   20   20    4      88.112      0.615      0.032      0.015      0.300
 C3   C4 #7      H3    20   20    5    0     115.228      1.288      0.002      0.001      0.079
 H3   C4 #7      C3     5   20   20    0     115.228      1.288      0.000      0.000      0.101
 C3   C4 #7      H4    20   20    5    0     116.417      2.477      0.002      0.001      0.079
 H4   C4 #7      C3     5   20   20    0     116.417      2.477     -0.001     -0.001      0.101
 C3   C4 #7      C5    20   20    3    4      85.569     -3.392      0.002     -0.008      0.437
 C5   C4 #7      C3     3   20   20    4      85.569     -3.392      0.004     -0.022      0.607
 H3   C4 #7      H4     5   20    5    0     110.006      0.899      0.000      0.000      0.182
 H4   C4 #7      H3     5   20    5    0     110.006      0.899     -0.001      0.000      0.182
 H3   C4 #7      C5     5   20    3    0     113.454      0.465      0.000      0.000      0.171
 C5   C4 #7      H3     3   20    5    0     113.454      0.465      0.004      0.000     -0.049
 H4   C4 #7      C5     5   20    3    0     114.403      1.414     -0.001     -0.001      0.171
 C5   C4 #7      H4     3   20    5    0     114.403      1.414      0.004     -0.001     -0.049
 C4   C5 #10     N1    20    3   10    4      92.263     -0.461      0.004     -0.002      0.300
 N1   C5 #10     C4    10    3   20    4      92.263     -0.461      0.002     -0.001      0.300
 C4   C5 #10     O3    20    3    7    0     136.929      7.437      0.004     -0.015     -0.181
 O3   C5 #10     C4     7    3   20    0     136.929      7.437     -0.015     -0.247      0.865
 N1   C5 #10     O3    10    3    7    0     130.318      3.166      0.002      0.005      0.353
 O3   C5 #10     N1     7    3   10    0     130.318      3.166     -0.015     -0.094      0.771
 C2   C6 #11     O4     1    3    7    0     124.478      0.068      0.030      0.001      0.154
 O4   C6 #11     C2     7    3    1    0     124.478      0.068     -0.001      0.000      0.856
 C2   C6 #11     O5     1    3    6    0     114.938      5.222      0.030      0.135      0.338
 O5   C6 #11     C2     6    3    1    0     114.938      5.222     -0.011     -0.102      0.732
 O4   C6 #11     O5     7    3    6    0     120.529     -3.896     -0.001      0.004      0.578
 O5   C6 #11     O4     6    3    7    0     120.529     -3.896     -0.011      0.051      0.494
 C1   C7 #12     H5     1    1    5    0     111.741      1.192      0.031      0.021      0.227
 H5   C7 #12     C1     5    1    1    0     111.741      1.192      0.002      0.001      0.070
 C1   C7 #12     H6     1    1    5    0     111.312      0.763      0.031      0.014      0.227
 H6   C7 #12     C1     5    1    1    0     111.312      0.763      0.002      0.000      0.070
 C1   C7 #12     H7     1    1    5    0     111.926      1.377      0.031      0.024      0.227
 H7   C7 #12     C1     5    1    1    0     111.926      1.377      0.002      0.000      0.070
 H5   C7 #12     H6     5    1    5    0     107.665     -1.171      0.002     -0.001      0.115
 H6   C7 #12     H5     5    1    5    0     107.665     -1.171      0.002     -0.001      0.115
 H5   C7 #12     H7     5    1    5    0     106.462     -2.374      0.002     -0.002      0.115
 H7   C7 #12     H5     5    1    5    0     106.462     -2.374      0.002     -0.001      0.115
 H6   C7 #12     H7     5    1    5    0     107.465     -1.371      0.002     -0.001      0.115
 H7   C7 #12     H6     5    1    5    0     107.465     -1.371      0.002     -0.001      0.115
 C1   C8 #16     H8     1    1    5    0     110.614      0.065      0.029      0.001      0.227
 H8   C8 #16     C1     5    1    1    0     110.614      0.065      0.004      0.000      0.070
 C1   C8 #16     H9     1    1    5    0     111.580      1.031      0.029      0.017      0.227
 H9   C8 #16     C1     5    1    1    0     111.580      1.031      0.004      0.001      0.070
 C1   C8 #16     N2     1    1   39    0     114.975      5.805      0.029      0.060      0.144
 N2   C8 #16     C1    39    1    1    0     114.975      5.805      0.002      0.013      0.595
 H8   C8 #16     H9     5    1    5    0     106.204     -2.632      0.004     -0.003      0.115
 H9   C8 #16     H8     5    1    5    0     106.204     -2.632      0.004     -0.003      0.115
 H8   C8 #16     N2     5    1   39    0     106.342      0.043      0.004      0.000      0.092
 N2   C8 #16     H8    39    1    5    0     106.342      0.043      0.002      0.000      0.607
 H9   C8 #16     N2     5    1   39    0     106.606      0.307      0.004      0.000      0.092
 N2   C8 #16     H9    39    1    5    0     106.606      0.307      0.002      0.001      0.607
 H10  C9 #19     C10    5   64   63    0     128.806      2.636      0.000      0.000      0.086
 C10  C9 #19     H10   63   64    5    0     128.806      2.636     -0.003     -0.007      0.345
 H10  C9 #19     N4     5   64   66    0     121.709      1.231      0.000      0.000      0.113
 N4   C9 #19     H10   66   64    5    0     121.709      1.231     -0.003     -0.004      0.452
 C10  C9 #19     N4    63   64   66    0     109.484     -2.137     -0.003      0.003      0.171
 N4   C9 #19     C10   66   64   63    0     109.484     -2.137     -0.003      0.001      0.078
 C9   C10 #21    H11   64   63    5    0     132.736      1.015     -0.003     -0.003      0.370
 H11  C10 #21    C9     5   63   64    0     132.736      1.015      0.000      0.000      0.055
 C9   C10 #21    N2    64   63   39    0     103.648     -3.607     -0.003      0.012      0.409
 N2   C10 #21    C9    39   63   64    0     103.648     -3.607     -0.004      0.014      0.422
 H11  C10 #21    N2     5   63   39    0     123.607      2.480      0.000      0.000      0.009
 N2   C10 #21    H11   39   63    5    0     123.607      2.480     -0.004     -0.015      0.654
 C2   N1 #23     C3     1   10   20    0     118.706     -0.973      0.033     -0.024      0.300
 C3   N1 #23     C2    20   10    1    0     118.706     -0.973      0.032     -0.023      0.300
 C2   N1 #23     C5     1   10    3    0     118.038     -1.562      0.033      0.003     -0.021
 C5   N1 #23     C2     3   10    1    0     118.038     -1.562      0.002     -0.002      0.340
 C3   N1 #23     C5    20   10    3    4      93.289     -0.060      0.032     -0.001      0.300
 C5   N1 #23     C3     3   10   20    4      93.289     -0.060      0.002      0.000      0.300
 C8   N2 #24     C10    1   39   63    0     128.543      5.163      0.002      0.006      0.313
 C10  N2 #24     C8    63   39    1    0     128.543      5.163     -0.004     -0.024      0.500
 C8   N2 #24     N3     1   39   65    0     119.922      1.873      0.002      0.002      0.300
 N3   N2 #24     C8    65   39    1    0     119.922      1.873      0.004      0.005      0.300
 C10  N2 #24     N3    63   39   65    0     111.454     -0.633     -0.004      0.004      0.741
 N3   N2 #24     C10   65   39   63    0     111.454     -0.633      0.004     -0.003      0.506
 N2   N3 #25     N4    39   65   66    0     107.397      1.037      0.004      0.004      0.397
 N4   N3 #25     N2    66   65   39    0     107.397      1.037      0.003      0.002      0.258
 C9   N4 #26     N3    64   66   65    0     107.978      0.320     -0.003      0.000     -0.149
 N3   N4 #26     C9    65   66   64    0     107.978      0.320      0.003      0.001      0.383
 C6   O5 #31     H12    3    6   24    0     105.368     -6.580     -0.011      0.038      0.215
 H12  O5 #31     C6    24    6    3    0     105.368     -6.580      0.000      0.000      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5271


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   C5   N1   O3 #29        20  3 10  7        -5.396       0.082      0.129
 C4   C5   O3   N1 #23        20  3  7 10         7.908       0.177      0.129
 N1   C5   O3   C4 #7         10  3  7 20        -7.079       0.142      0.129
 C2   C6   O4   O5 #31         1  3  7  6         2.470       0.019      0.141
 C2   C6   O5   O4 #30         1  3  6  7        -2.245       0.016      0.141
 O4   C6   O5   C2 #3          7  3  6  1         2.363       0.017      0.141
 H10  C9   C10  N4 #26         5 64 63 66         0.194       0.000      0.043
 H10  C9   N4   C10 #21        5 64 66 63        -0.178       0.000      0.043
 C10  C9   N4   H10 #20       63 64 66  5         0.161       0.000      0.043
 C9   C10  H11  N2 #24        64 63  5 39        -1.036       0.000      0.019
 C9   C10  N2   H11 #22       64 63 39  5         0.783       0.000      0.019
 H11  C10  N2   C9 #19         5 63 39 64        -0.914       0.000      0.019
 C2   N1   C3   C5 #10         1 10 20  3        55.233      -1.338     -0.020
 C2   N1   C5   C3 #5          1 10  3 20       -54.718      -1.313     -0.020
 C3   N1   C5   C2 #3         20 10  3  1        46.195      -0.936     -0.020
 C8   N2   C10  N3 #25         1 39 63 65        -3.098       0.004      0.020
 C8   N2   N3   C10 #21        1 39 65 63         2.795       0.003      0.020
 C10  N2   N3   C8 #16        63 39 65  1        -2.603       0.003      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -3.1216


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      H1       18   1   1   5     0     -79.838     0.074   0.000   0.000   0.300
 S1   C1 #2      C2 #3      C6       18   1   1   3     0     162.359     0.060   0.000   0.000   0.300
 S1   C1 #2      C2 #3      N1       18   1   1  10     5      36.225     0.411   0.200  -0.800   1.500
 S1   C1 #2      C7 #12     H5       18   1   1   5     0     -62.330     0.001   0.000   0.000   0.300
 S1   C1 #2      C7 #12     H6       18   1   1   5     0     177.256     0.002   0.000   0.000   0.300
 S1   C1 #2      C7 #12     H7       18   1   1   5     0      56.971     0.002   0.000   0.000   0.300
 S1   C1 #2      C8 #16     H8       18   1   1   5     0     173.740     0.008   0.000   0.000   0.300
 S1   C1 #2      C8 #16     H9       18   1   1   5     0      55.744     0.004   0.000   0.000   0.300
 S1   C1 #2      C8 #16     N2       18   1   1  39     0     -65.807     0.007   0.000   0.000   0.300
 S1   C3 #5      C4 #7      H3       18  20  20   5     0     151.218     0.094   0.000   0.000   0.200
 S1   C3 #5      C4 #7      H4       18  20  20   5     0      20.197     0.149   0.000   0.000   0.200
 S1   C3 #5      C4 #7      C5       18  20  20   3     0     -94.904     0.125   0.000   0.000   0.200
 S1   C3 #5      N1 #23     C2       18  20  10   1     5     -10.970     0.000   0.000   0.000   0.000
 S1   C3 #5      N1 #23     C5       18  20  10   3     0     113.661     0.000   0.000   0.000   0.000
 C1   S1 #1      C3 #5      H2        1  18  20   5     0     -90.857     0.059   0.000   0.000   0.112
 C1   S1 #1      C3 #5      C4        1  18  20  20     0     123.493     0.111   0.000   0.000   0.112
 C1   S1 #1      C3 #5      N1        1  18  20  10     5      29.514     0.057   0.000   0.000   0.112
 C1   C2 #3      C6 #11     O4        1   1   3   7     0      61.145     0.718   0.825   0.139   0.325
 C1   C2 #3      C6 #11     O5        1   1   3   6     0    -116.131    -0.101  -0.117  -0.333   0.202
 C1   C2 #3      N1 #23     C3        1   1  10  20     5     -17.753     0.000   0.000   0.000   0.000
 C1   C2 #3      N1 #23     C5        1   1  10   3     0    -129.207     1.122  -1.027   0.694   0.948
 C1   C8 #16     N2 #24     C10       1   1  39  63     0      97.411    -0.117   0.000  -0.080  -0.056
 C1   C8 #16     N2 #24     N3        1   1  39  65     0     -86.163     0.000   0.000   0.000   0.000
 C2   C1 #2      S1 #1      C3        1   1  18  20     5     -39.301     0.030   0.000   0.000   0.112
 C2   C1 #2      S1 #1      O1        1   1  18  32     0    -153.032     0.042   0.000   0.000   0.100
 C2   C1 #2      S1 #1      O2        1   1  18  32     0      74.075     0.013   0.000   0.000   0.100
 C2   C1 #2      C7 #12     H5        1   1   1   5     0      48.050     0.210   0.639  -0.630   0.264
 C2   C1 #2      C7 #12     H6        1   1   1   5     0     -72.363    -0.129   0.639  -0.630   0.264
 C2   C1 #2      C7 #12     H7        1   1   1   5     0     167.352     0.005   0.639  -0.630   0.264
 C2   C1 #2      C8 #16     H8        1   1   1   5     0      64.155    -0.048   0.639  -0.630   0.264
 C2   C1 #2      C8 #16     H9        1   1   1   5     0     -53.841     0.104   0.639  -0.630   0.264
 C2   C1 #2      C8 #16     N2        1   1   1  39     0    -175.392     0.004   0.000   0.000   0.300
 C2   C6 #11     O5 #31     H12       1   3   6  24     0    -178.285     0.003  -1.166   5.078  -0.545
 C2   N1 #23     C3 #5      H2        1  10  20   5     0     110.404     0.000   0.000   0.000   0.000
 C2   N1 #23     C3 #5      C4        1  10  20  20     0    -131.491     0.000   0.000   0.000   0.000
 C2   N1 #23     C5 #10     C4        1  10   3  20     0     131.982     3.315   0.000   6.000   0.000
 C2   N1 #23     C5 #10     O3        1  10   3   7     0     -40.934     2.388  -0.319   6.294  -0.147
 H1   C2 #3      C1 #2      C7        5   1   1   1     0     163.585     0.009   0.639  -0.630   0.264
 H1   C2 #3      C1 #2      C8        5   1   1   1     0      36.224     0.447   0.639  -0.630   0.264
 H1   C2 #3      C6 #11     O4        5   1   3   7     0     -59.345    -0.544   0.659  -1.407   0.308
 H1   C2 #3      C6 #11     O5        5   1   3   6     0     123.379    -0.108   0.000  -0.624   0.330
 H1   C2 #3      N1 #23     C3        5   1  10  20     0     100.458     0.228   0.000   0.000   0.300
 H1   C2 #3      N1 #23     C5        5   1  10   3     0     -10.996    -2.011  -2.099   1.363   0.021
 C3   S1 #1      C1 #2      C7       20  18   1   1     0      79.007     0.023   0.000   0.000   0.100
 C3   S1 #1      C1 #2      C8       20  18   1   1     0    -155.839     0.035   0.000   0.000   0.100
 C3   C4 #7      C5 #10     N1       20  20   3  10     4      -6.663    -0.291   0.000   0.000  -0.300
 C3   C4 #7      C5 #10     O3       20  20   3   7     0     165.423     0.000   0.000   0.000   0.000
 C3   N1 #23     C2 #3      C6       20  10   1   3     0    -143.692     0.199   0.000   0.000   0.300
 C3   N1 #23     C5 #10     C4       20  10   3  20     4       6.834     0.085   0.000   6.000   0.000
 C3   N1 #23     C5 #10     O3       20  10   3   7     0    -166.081     0.347   0.000   6.000   0.000
 H2   C3 #5      S1 #1      O1        5  20  18  32     0      22.799     0.077   0.000   0.000   0.112
 H2   C3 #5      S1 #1      O2        5  20  18  32     0     157.796     0.034   0.000   0.000   0.112
 H2   C3 #5      C4 #7      H3        5  20  20   5     0       6.478     0.412   0.000   0.000   0.424
 H2   C3 #5      C4 #7      H4        5  20  20   5     0    -124.543     0.418   0.000   0.000   0.424
 H2   C3 #5      C4 #7      C5        5  20  20   3     0     120.356     0.083   0.000   0.000   0.083
 H2   C3 #5      N1 #23     C5        5  20  10   3     0    -124.965     0.000   0.000   0.000   0.000
 C4   C3 #5      S1 #1      O1       20  20  18  32     0    -122.851     0.111   0.000   0.000   0.112
 C4   C3 #5      S1 #1      O2       20  20  18  32     0      12.146     0.101   0.000   0.000   0.112
 C4   C3 #5      N1 #23     C5       20  20  10   3     4      -6.860     0.000   0.000   0.000   0.000
 H3   C4 #7      C3 #5      N1        5  20  20  10     0    -107.743     0.180   0.000   0.000   0.200
 H3   C4 #7      C5 #10     N1        5  20   3  10     0     108.956    -0.276   0.000   0.000  -0.300
 H3   C4 #7      C5 #10     O3        5  20   3   7     0     -78.959    -0.030   0.000   0.000  -0.131
 H4   C4 #7      C3 #5      N1        5  20  20  10     0     121.236     0.200   0.000   0.000   0.200
 H4   C4 #7      C5 #10     N1        5  20   3  10     0    -123.718    -0.297   0.000   0.000  -0.300
 H4   C4 #7      C5 #10     O3        5  20   3   7     0      48.367    -0.012   0.000   0.000  -0.131
 C5   C4 #7      C3 #5      N1        3  20  20  10     4       6.135     0.000   0.000   0.000   0.000
 C5   N1 #23     C2 #3      C6        3  10   1   3     0     104.854     0.061   3.100  -2.529   1.494
 C6   C2 #3      C1 #2      C7        3   1   1   1     0      45.781    -0.005   0.066  -0.156   0.143
 C6   C2 #3      C1 #2      C8        3   1   1   1     0     -81.580    -0.074   0.066  -0.156   0.143
 C7   C1 #2      S1 #1      O1        1   1  18  32     0     -34.725     0.038   0.000   0.000   0.100
 C7   C1 #2      S1 #1      O2        1   1  18  32     0    -167.617     0.010   0.000   0.000   0.100
 C7   C1 #2      C2 #3      N1        1   1   1  10     0     -80.352     0.077   0.000   0.000   0.300
 C7   C1 #2      C8 #16     H8        1   1   1   5     0     -62.836    -0.032   0.639  -0.630   0.264
 C7   C1 #2      C8 #16     H9        1   1   1   5     0     179.169     0.000   0.639  -0.630   0.264
 C7   C1 #2      C8 #16     N2        1   1   1  39     0      57.617     0.001   0.000   0.000   0.300
 H5   C7 #12     C1 #2      C8        5   1   1   1     0     174.193     0.001   0.639  -0.630   0.264
 H6   C7 #12     C1 #2      C8        5   1   1   1     0      53.780     0.105   0.639  -0.630   0.264
 H7   C7 #12     C1 #2      C8        5   1   1   1     0     -66.506    -0.075   0.639  -0.630   0.264
 C8   C1 #2      S1 #1      O1        1   1  18  32     0      90.430     0.051   0.000   0.000   0.100
 C8   C1 #2      S1 #1      O2        1   1  18  32     0     -42.463     0.020   0.000   0.000   0.100
 C8   C1 #2      C2 #3      N1        1   1   1  10     0     152.287     0.132   0.000   0.000   0.300
 C8   N2 #24     C10 #21    C9        1  39  63  64     0     178.617     0.002   0.000   4.000   0.000
 C8   N2 #24     C10 #21    H11       1  39  63   5     0      -2.323     0.007   0.000   4.000   0.000
 C8   N2 #24     N3 #25     N4        1  39  65  66     0    -178.959     0.001   0.000   4.000   0.000
 H8   C8 #16     N2 #24     C10       5   1  39  63     0    -139.815    -0.085   0.000   0.000  -0.113
 H8   C8 #16     N2 #24     N3        5   1  39  65     0      36.610     0.000   0.000   0.000   0.000
 H9   C8 #16     N2 #24     C10       5   1  39  63     0     -26.804    -0.066   0.000   0.000  -0.113
 H9   C8 #16     N2 #24     N3        5   1  39  65     0     149.621     0.000   0.000   0.000   0.000
 C9   C10 #21    N2 #24     N3       64  63  39  65     0       1.945     0.005   0.000   4.000   0.000
 C9   N4 #26     N3 #25     N2       64  66  65  39     0       1.107     0.003   0.000   7.000   0.000
 H10  C9 #19     C10 #21    H11       5  64  63   5     0       0.055     0.000   0.000   7.000   0.000
 H10  C9 #19     C10 #21    N2        5  64  63  39     0     178.989     0.002   0.000   7.000   0.000
 H10  C9 #19     N4 #26     N3        5  64  66  65     0     179.905     0.000   0.000   7.000   0.000
 C10  C9 #19     N4 #26     N3       63  64  66  65     0       0.094     0.000   0.000   7.000   0.000
 C10  N2 #24     N3 #25     N4       63  39  65  66     0      -1.962     0.005   0.000   4.000   0.000
 H11  C10 #21    C9 #19     N4        5  63  64  66     0     179.849     0.000   0.000   7.000   0.000
 H11  C10 #21    N2 #24     N3        5  63  39  65     0    -178.995     0.001   0.000   4.000   0.000
 N1   C2 #3      C6 #11     O4       10   1   3   7     0    -176.001     0.037   0.338   2.772   2.145
 N1   C2 #3      C6 #11     O5       10   1   3   6     0       6.723     0.296   0.000   0.400   0.300
 N1   C3 #5      S1 #1      O1       10  20  18  32     0     143.171     0.076   0.000   0.000   0.112
 N1   C3 #5      S1 #1      O2       10  20  18  32     0     -81.833     0.033   0.000   0.000   0.112
 N2   C10 #21    C9 #19     N4       39  63  64  66     0      -1.217     0.003   0.000   7.000   0.000
 O4   C6 #11     O5 #31     H12       7   3   6  24     0       4.322     1.637   1.662   6.152  -0.058

   TOTAL TORSION STRAIN ENERGY =    10.4101


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -80.889    15.100    54.052   -38.952   -97.830     1.841

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #4      S1 #1       2.937    0.282    0.722   -0.440    0.000  3.643  0.054 
 C3 #5      H1 #4       3.094    0.030    0.180   -0.150    0.000  3.599  0.028 
 H2 #6      C1 #2       3.197    0.001    0.122   -0.121    0.000  3.599  0.028 
 H2 #6      C2 #3       3.226   -0.005    0.110   -0.115    0.000  3.599  0.028 
 C4 #7      C1 #2       3.906   -0.068    0.075   -0.143    0.351  3.938  0.068 
 C4 #7      C2 #3       3.346    0.107    0.498   -0.391    1.404  3.938  0.068 
 C4 #7      H1 #4       3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H3 #8      S1 #1       3.805   -0.051    0.031   -0.082    0.000  3.643  0.054 
 H3 #8      H2 #6       2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H4 #9      S1 #1       3.007    0.177    0.554   -0.377    0.000  3.643  0.054 
 H4 #9      H2 #6       3.044   -0.021    0.016   -0.037    0.000  2.970  0.022 
 C5 #10     S1 #1       3.242    0.606    1.645   -1.039   47.835  3.990  0.135 
 C5 #10     C1 #2       3.539   -0.007    0.276   -0.283    4.213  3.961  0.068 
 C5 #10     H1 #4       2.447    1.447    2.148   -0.701    0.000  3.633  0.027 
 C5 #10     H2 #6       2.901    0.169    0.405   -0.236    0.000  3.633  0.027 
 C6 #11     S1 #1       3.998   -0.135    0.132   -0.266   44.430  3.990  0.135 
 C6 #11     C3 #5       3.792   -0.062    0.118   -0.180   13.841  3.961  0.068 
 C6 #11     C4 #7       4.566   -0.043    0.011   -0.053    2.513  3.961  0.068 
 C6 #11     C5 #10      3.418    0.078    0.445   -0.368   27.308  3.984  0.068 
 C7 #12     H1 #4       3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 C7 #12     C3 #5       3.274    0.189    0.639   -0.450    0.000  3.938  0.068 
 C7 #12     H2 #6       3.272   -0.012    0.092   -0.105    0.000  3.599  0.028 
 C7 #12     C5 #10      4.480   -0.047    0.014   -0.060    0.000  3.961  0.068 
 C7 #12     C6 #11      2.940    1.210    2.144   -0.934    0.000  3.961  0.068 
 H5 #13     S1 #1       2.989    0.201    0.594   -0.392    0.000  3.643  0.054 
 H5 #13     C2 #3       2.745    0.348    0.672   -0.325    0.000  3.599  0.028 
 H5 #13     C3 #5       2.900    0.146    0.374   -0.228    0.000  3.599  0.028 
 H5 #13     H2 #6       2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H5 #13     C6 #11      3.055    0.058    0.227   -0.169    0.000  3.633  0.027 
 H6 #14     S1 #1       3.741   -0.053    0.039   -0.091    0.000  3.643  0.054 
 H6 #14     C2 #3       2.926    0.124    0.340   -0.215    0.000  3.599  0.028 
 H6 #14     C6 #11      2.755    0.369    0.699   -0.330    0.000  3.633  0.027 
 H7 #15     S1 #1       2.944    0.270    0.702   -0.433    0.000  3.643  0.054 
 H7 #15     C2 #3       3.510   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H7 #15     C3 #5       3.774   -0.026    0.015   -0.041    0.000  3.599  0.028 
 C8 #16     H1 #4       2.611    0.663    1.110   -0.447    0.000  3.599  0.028 
 C8 #16     C3 #5       4.050   -0.066    0.047   -0.113    5.031  3.938  0.068 
 C8 #16     C6 #11      3.263    0.230    0.708   -0.477   12.661  3.961  0.068 
 C8 #16     H5 #13      3.518   -0.028    0.037   -0.065    0.000  3.599  0.028 
 C8 #16     H6 #14      2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 C8 #16     H7 #15      2.895    0.152    0.382   -0.231    0.000  3.599  0.028 
 H8 #17     S1 #1       3.735   -0.053    0.039   -0.092    0.000  3.643  0.054 
 H8 #17     C2 #3       2.818    0.237    0.512   -0.274    0.000  3.599  0.028 
 H8 #17     H1 #4       2.896   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H8 #17     C6 #11      3.010    0.083    0.269   -0.186    0.000  3.633  0.027 
 H8 #17     C7 #12      2.847    0.202    0.459   -0.257    0.000  3.599  0.028 
 H8 #17     H6 #14      2.632    0.002    0.097   -0.095    0.000  2.970  0.022 
 H9 #18     S1 #1       2.929    0.296    0.743   -0.447    0.000  3.643  0.054 
 H9 #18     C2 #3       2.751    0.338    0.658   -0.320    0.000  3.599  0.028 
 H9 #18     H1 #4       2.378    0.126    0.308   -0.182    0.000  2.970  0.022 
 H9 #18     C6 #11      3.651   -0.027    0.026   -0.053    0.000  3.633  0.027 
 H9 #18     C7 #12      3.521   -0.028    0.037   -0.065    0.000  3.599  0.028 
 C9 #19     S1 #1       4.612   -0.094    0.029   -0.123    6.026  4.100  0.133 
 C9 #19     C1 #2       4.471   -0.052    0.020   -0.072    0.597  4.075  0.067 
 C9 #19     C8 #16      3.573    0.025    0.338   -0.313    1.356  4.075  0.067 
 C9 #19     H9 #18      3.905   -0.024    0.017   -0.041    0.000  3.793  0.025 
 C10 #21    S1 #1       3.549    0.108    0.791   -0.683  -30.496  4.100  0.133 
 C10 #21    C1 #2       3.481    0.089    0.460   -0.371   -2.238  4.075  0.067 
 C10 #21    C7 #12      4.136   -0.066    0.055   -0.121    0.000  4.075  0.067 
 C10 #21    H7 #15      3.742   -0.024    0.029   -0.054    0.000  3.793  0.025 
 C10 #21    H8 #17      3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 C10 #21    H9 #18      2.653    0.875    1.369   -0.494    0.000  3.793  0.025 
 H11 #22    S1 #1       3.390   -0.039    0.134   -0.174   15.868  3.643  0.054 
 H11 #22    C1 #2       3.714   -0.027    0.019   -0.046    1.392  3.599  0.028 
 H11 #22    C8 #16      2.869    0.177    0.421   -0.244    3.271  3.599  0.028 
 H11 #22    H9 #18      2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H11 #22    H10 #20     2.784   -0.017    0.049   -0.066    1.977  2.970  0.022 
 N1 #23     H3 #8       2.805    0.230    0.510   -0.280    0.000  3.563  0.030 
 N1 #23     H4 #9       2.922    0.111    0.327   -0.216    0.000  3.563  0.030 
 N1 #23     C7 #12      3.150    0.375    0.947   -0.573    0.000  3.914  0.070 
 N1 #23     H5 #13      2.845    0.182    0.438   -0.256    0.000  3.563  0.030 
 N1 #23     H6 #14      3.777   -0.027    0.014   -0.041    0.000  3.563  0.030 
 N1 #23     C8 #16      3.740   -0.064    0.124   -0.188   -9.828  3.914  0.070 
 N2 #24     S1 #1       3.239    0.637    1.715   -1.078   26.058  3.990  0.139 
 N2 #24     C2 #3       3.851   -0.068    0.100   -0.168    7.239  3.961  0.070 
 N2 #24     C6 #11      4.586   -0.044    0.011   -0.055   14.822  3.984  0.070 
 N2 #24     C7 #12      3.048    0.764    1.527   -0.763    0.000  3.961  0.070 
 N2 #24     H6 #14      3.313   -0.014    0.090   -0.103    0.000  3.633  0.028 
 N2 #24     H7 #15      2.832    0.257    0.542   -0.285    0.000  3.633  0.028 
 N2 #24     H10 #20     3.210    0.005    0.132   -0.127    3.598  3.633  0.028 
 N3 #25     S1 #1       4.227   -0.119    0.057   -0.176  -35.562  3.945  0.138 
 N3 #25     C1 #2       3.275    0.168    0.613   -0.445   -3.294  3.914  0.070 
 N3 #25     C7 #12      3.192    0.292    0.817   -0.525    0.000  3.914  0.070 
 N3 #25     H6 #14      3.159    0.002    0.132   -0.130    0.000  3.563  0.030 
 N3 #25     H7 #15      2.751    0.311    0.629   -0.318    0.000  3.563  0.030 
 N3 #25     H8 #17      2.525    0.918    1.468   -0.550    0.000  3.563  0.030 
 N3 #25     H9 #18      3.236   -0.012    0.099   -0.111    0.000  3.563  0.030 
 N3 #25     H10 #20     3.201   -0.006    0.113   -0.120   -4.804  3.563  0.030 
 N3 #25     H11 #22     3.259   -0.015    0.091   -0.106   -4.719  3.563  0.030 
 N4 #26     C1 #2       4.369   -0.043    0.011   -0.053   -1.796  3.795  0.067 
 N4 #26     C7 #12      4.265   -0.048    0.015   -0.063    0.000  3.795  0.067 
 N4 #26     H7 #15      3.579   -0.030    0.015   -0.045    0.000  3.368  0.034 
 N4 #26     C8 #16      3.521   -0.047    0.173   -0.220   -4.050  3.795  0.067 
 N4 #26     H11 #22     3.301   -0.033    0.043   -0.076   -2.533  3.368  0.034 
 O1 #27     C2 #3       3.807   -0.069    0.066   -0.135  -15.157  3.795  0.069 
 O1 #27     H2 #6       2.792    0.102    0.336   -0.233    0.000  3.368  0.034 
 O1 #27     C4 #7       3.860   -0.068    0.055   -0.123   -2.194  3.795  0.069 
 O1 #27     C7 #12      2.959    0.622    1.315   -0.693    0.000  3.795  0.069 
 O1 #27     H5 #13      3.159   -0.027    0.077   -0.105    0.000  3.368  0.034 
 O1 #27     H7 #15      2.617    0.326    0.680   -0.354    0.000  3.368  0.034 
 O1 #27     C8 #16      3.467   -0.035    0.214   -0.249  -11.765  3.795  0.069 
 O1 #27     C9 #19      4.163   -0.059    0.033   -0.092   -3.955  3.955  0.064 
 O1 #27     C10 #21     3.454    0.032    0.343   -0.311   18.579  3.955  0.064 
 O1 #27     H11 #22     3.474   -0.033    0.023   -0.056   -9.188  3.368  0.034 
 O1 #27     N1 #23      3.705   -0.072    0.089   -0.161   25.225  3.767  0.072 
 O1 #27     N2 #24      3.374    0.013    0.332   -0.319  -19.792  3.823  0.071 
 O1 #27     N3 #25      4.085   -0.060    0.025   -0.085   21.820  3.767  0.072 
 O2 #28     C2 #3       3.074    0.327    0.869   -0.542  -18.709  3.795  0.069 
 O2 #28     H1 #4       2.882    0.043    0.233   -0.190    0.000  3.368  0.034 
 O2 #28     H2 #6       3.587   -0.030    0.015   -0.046    0.000  3.368  0.034 
 O2 #28     C4 #7       3.079    0.317    0.854   -0.536   -2.742  3.795  0.069 
 O2 #28     H4 #9       2.737    0.154    0.419   -0.265    0.000  3.368  0.034 
 O2 #28     C5 #10      3.360    0.021    0.337   -0.316  -36.518  3.823  0.068 
 O2 #28     C7 #12      3.959   -0.065    0.040   -0.105    0.000  3.795  0.069 
 O2 #28     C8 #16      2.970    0.586    1.262   -0.676  -13.700  3.795  0.069 
 O2 #28     H9 #18      2.589    0.381    0.760   -0.379    0.000  3.368  0.034 
 O2 #28     C10 #21     3.458    0.030    0.338   -0.308   18.556  3.955  0.064 
 O2 #28     H11 #22     2.892    0.038    0.224   -0.186  -11.006  3.368  0.034 
 O2 #28     N1 #23      3.164    0.157    0.606   -0.449   29.473  3.767  0.072 
 O2 #28     N2 #24      3.485   -0.034    0.225   -0.259  -19.172  3.823  0.071 
 O3 #29     S1 #1       4.221   -0.096    0.031   -0.127  -48.558  3.784  0.130 
 O3 #29     C1 #2       4.293   -0.043    0.011   -0.054   -4.585  3.747  0.067 
 O3 #29     C2 #3       2.967    0.469    1.074   -0.605  -16.991  3.747  0.067 
 O3 #29     H1 #4       2.617    0.226    0.539   -0.314    0.000  3.280  0.036 
 O3 #29     C3 #5       3.273    0.033    0.354   -0.321  -13.843  3.747  0.067 
 O3 #29     H3 #8       3.082   -0.029    0.079   -0.109    0.000  3.280  0.036 
 O3 #29     H4 #9       2.966   -0.012    0.127   -0.139    0.000  3.280  0.036 
 O3 #29     C6 #11      3.654   -0.063    0.099   -0.163  -33.672  3.776  0.066 
 O3 #29     O2 #28      4.058   -0.050    0.014   -0.064   29.946  3.559  0.076 
 O4 #30     C1 #2       3.099    0.207    0.664   -0.457   -4.742  3.747  0.067 
 O4 #30     H1 #4       2.708    0.117    0.368   -0.251    0.000  3.280  0.036 
 O4 #30     C7 #12      3.414   -0.031    0.213   -0.244    0.000  3.747  0.067 
 O4 #30     H6 #14      2.890    0.009    0.173   -0.165    0.000  3.280  0.036 
 O4 #30     C8 #16      3.265    0.038    0.364   -0.326  -14.593  3.747  0.067 
 O4 #30     H8 #17      2.621    0.220    0.531   -0.310    0.000  3.280  0.036 
 O4 #30     N1 #23      3.657   -0.070    0.086   -0.156   22.407  3.717  0.070 
 O5 #31     C1 #2       3.506   -0.049    0.170   -0.218   -4.789  3.771  0.068 
 O5 #31     H1 #4       3.116   -0.028    0.080   -0.108    0.000  3.325  0.035 
 O5 #31     C3 #5       3.992   -0.061    0.032   -0.093  -17.300  3.771  0.068 
 O5 #31     C5 #10      3.526   -0.047    0.171   -0.218  -34.826  3.799  0.067 
 O5 #31     C7 #12      3.518   -0.051    0.163   -0.214    0.000  3.771  0.068 
 O5 #31     H5 #13      3.210   -0.034    0.055   -0.089    0.000  3.325  0.035 
 O5 #31     H6 #14      3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 O5 #31     N1 #23      2.683    1.928    3.152   -1.223   34.663  3.742  0.071 
 O5 #31     O3 #29      3.771   -0.066    0.032   -0.098   32.198  3.526  0.076 
 H12 #32    C2 #3       3.234   -0.033    0.039   -0.072   13.694  3.276  0.033 
 H12 #32    O4 #30      2.229   -0.009    0.060   -0.069  -31.151  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOHVEI

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         6    O2 #3        32    O3 #4        32
 C1 #5         1    C2 #6         4    C3 #7         4    C4 #8         1
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO3    O1 #2       OSO2   O2 #3       O2S    O3 #4       O2S 
 C1 #5       CR     C2 #6       CSP    C3 #7       CSP    C4 #8       CR  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.493    O1 #2     -0.227    O2 #3     -0.650    O3 #4     -0.650
 C1 #5      0.200    C2 #6     -0.200    C3 #7      0.043    C4 #8      0.143
 C5 #9     -0.009    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.143
 C9 #13    -0.150    C10 #14   -0.150    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     47.44503
 
 Bond Stretching          1.53615
 Angle Bending            2.20630
 Out-of-Plane Bending     0.01200
 Stretch-Bend             0.40449
 Bond Torsion
     Rotatable Bonds     -5.11256
     Ring Bonds           0.03620
     Total Torsion       -5.07636
 Nonbonded
     vdW Repulsion       38.02541
     vdW Attraction     -20.33292
     Net vdW             17.69249
 Electrostatic           30.66996
 
     RMS gradient =  2.96E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18    6     0      1.635    1.630    0.005     0.010     5.326
 S1 #1      O2 #3         18   32     0      1.452    1.450    0.002     0.005    10.748
 S1 #1      O3 #4         18   32     0      1.452    1.450    0.002     0.002    10.748
 S1 #1      C5 #9         18   37     0      1.783    1.770    0.013     0.040     3.281
 O1 #2      C3 #7          6    4     0      1.330    1.328    0.002     0.002     7.193
 C1 #5      C2 #6          1    4     0      1.462    1.459    0.003     0.004     4.707
 C1 #5      H1 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H2 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H3 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      C3 #7          4    4     0      1.200    1.200    0.000     0.000    15.206
 C4 #8      C8 #12         1   37     0      1.501    1.486    0.015     0.079     4.957
 C4 #8      H8 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #8      H9 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #8      H10 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #9      C6 #10        37   37     0      1.398    1.374    0.024     0.212     5.573
 C5 #9      C10 #14       37   37     0      1.397    1.374    0.023     0.196     5.573
 C6 #10     C7 #11        37   37     0      1.395    1.374    0.021     0.176     5.573
 C6 #10     H4 #18        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #11     C8 #12        37   37     0      1.402    1.374    0.028     0.297     5.573
 C7 #11     H5 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C8 #12     C9 #13        37   37     0      1.402    1.374    0.028     0.300     5.573
 C9 #13     C10 #14       37   37     0      1.396    1.374    0.022     0.182     5.573
 C9 #13     H6 #20        37    5     0      1.088    1.084    0.004     0.007     5.306
 C10 #14    H7 #21        37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     1.5362


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18   32    0     109.240    108.063      1.177      0.055      1.837
 O1   S1 #1      O3     6   18   32    0     108.107    108.063      0.044      0.000      1.837
 O1   S1 #1      C5     6   18   37    0     104.156    102.229      1.927      0.123      1.528
 O2   S1 #1      O3    32   18   32    0     120.202    120.924     -0.722      0.018      1.569
 O2   S1 #1      C5    32   18   37    0     107.717    105.280      2.437      0.192      1.497
 O3   S1 #1      C5    32   18   37    0     106.246    105.280      0.966      0.030      1.497
 S1   O1 #2      C3    18    6    4    0     117.788    115.233      2.555      0.200      1.423
 C2   C1 #5      H1     4    1    5    0     110.806    111.417     -0.611      0.005      0.615
 C2   C1 #5      H2     4    1    5    0     110.838    111.417     -0.579      0.005      0.615
 C2   C1 #5      H3     4    1    5    0     110.840    111.417     -0.577      0.005      0.615
 H1   C1 #5      H2     5    1    5    0     108.077    108.836     -0.759      0.007      0.516
 H1   C1 #5      H3     5    1    5    0     108.079    108.836     -0.757      0.007      0.516
 H2   C1 #5      H3     5    1    5    0     108.088    108.836     -0.748      0.006      0.516
 C1   C2 #6      C3     1    4    4    0     179.765    180.000     -0.235      0.001      0.423
 O1   C3 #7      C2     6    4    4    0     179.522    180.000     -0.478      0.003      0.551
 C8   C4 #8      H8    37    1    5    0     110.894    109.491      1.403      0.027      0.627
 C8   C4 #8      H9    37    1    5    0     109.963    109.491      0.472      0.003      0.627
 C8   C4 #8      H10   37    1    5    0     110.895    109.491      1.404      0.027      0.627
 H8   C4 #8      H9     5    1    5    0     108.892    108.836      0.056      0.000      0.516
 H8   C4 #8      H10    5    1    5    0     107.229    108.836     -1.607      0.030      0.516
 H9   C4 #8      H10    5    1    5    0     108.892    108.836      0.056      0.000      0.516
 S1   C5 #9      C6    18   37   37    0     118.939    113.991      4.948      0.533      1.029
 S1   C5 #9      C10   18   37   37    0     120.189    113.991      6.198      0.829      1.029
 C6   C5 #9      C10   37   37   37    0     120.870    119.977      0.893      0.012      0.669
 C5   C6 #10     C7    37   37   37    0     119.405    119.977     -0.572      0.005      0.669
 C5   C6 #10     H4    37   37    5    0     120.832    120.571      0.261      0.001      0.563
 C7   C6 #10     H4    37   37    5    0     119.763    120.571     -0.808      0.008      0.563
 C6   C7 #11     C8    37   37   37    0     120.446    119.977      0.469      0.003      0.669
 C6   C7 #11     H5    37   37    5    0     119.308    120.571     -1.263      0.020      0.563
 C8   C7 #11     H5    37   37    5    0     120.245    120.571     -0.326      0.001      0.563
 C4   C8 #12     C7     1   37   37    0     120.274    120.419     -0.145      0.000      0.803
 C4   C8 #12     C9     1   37   37    0     120.267    120.419     -0.152      0.000      0.803
 C7   C8 #12     C9    37   37   37    0     119.415    119.977     -0.562      0.005      0.669
 C8   C9 #13     C10   37   37   37    0     120.505    119.977      0.528      0.004      0.669
 C8   C9 #13     H6    37   37    5    0     120.242    120.571     -0.329      0.001      0.563
 C10  C9 #13     H6    37   37    5    0     119.253    120.571     -1.318      0.022      0.563
 C5   C10 #14    C9    37   37   37    0     119.348    119.977     -0.629      0.006      0.669
 C5   C10 #14    H7    37   37    5    0     121.058    120.571      0.487      0.003      0.563
 C9   C10 #14    H7    37   37    5    0     119.593    120.571     -0.978      0.012      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.2063


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18   32    0     109.240      1.177      0.005      0.002      0.123
 O2   S1 #1      O1    32   18    6    0     109.240      1.177      0.002      0.003      0.369
 O1   S1 #1      O3     6   18   32    0     108.107      0.044      0.005      0.000      0.123
 O3   S1 #1      O1    32   18    6    0     108.107      0.044      0.002      0.000      0.369
 O1   S1 #1      C5     6   18   37    0     104.156      1.927      0.005      0.007      0.300
 C5   S1 #1      O1    37   18    6    0     104.156      1.927      0.013      0.019      0.300
 O2   S1 #1      O3    32   18   32    0     120.202     -0.722      0.002     -0.002      0.404
 O3   S1 #1      O2    32   18   32    0     120.202     -0.722      0.002     -0.001      0.404
 O2   S1 #1      C5    32   18   37    0     107.717      2.437      0.002      0.004      0.300
 C5   S1 #1      O2    37   18   32    0     107.717      2.437      0.013      0.024      0.300
 O3   S1 #1      C5    32   18   37    0     106.246      0.966      0.002      0.001      0.300
 C5   S1 #1      O3    37   18   32    0     106.246      0.966      0.013      0.010      0.300
 S1   O1 #2      C3    18    6    4    0     117.788      2.555      0.005      0.016      0.500
 C3   O1 #2      S1     4    6   18    0     117.788      2.555      0.002      0.004      0.300
 C2   C1 #5      H1     4    1    5    0     110.806     -0.611      0.003     -0.002      0.300
 H1   C1 #5      C2     5    1    4    0     110.806     -0.611      0.001      0.000      0.100
 C2   C1 #5      H2     4    1    5    0     110.838     -0.579      0.003     -0.001      0.300
 H2   C1 #5      C2     5    1    4    0     110.838     -0.579      0.001      0.000      0.100
 C2   C1 #5      H3     4    1    5    0     110.840     -0.577      0.003     -0.001      0.300
 H3   C1 #5      C2     5    1    4    0     110.840     -0.577      0.001      0.000      0.100
 H1   C1 #5      H2     5    1    5    0     108.077     -0.759      0.001      0.000      0.115
 H2   C1 #5      H1     5    1    5    0     108.077     -0.759      0.001      0.000      0.115
 H1   C1 #5      H3     5    1    5    0     108.079     -0.757      0.001      0.000      0.115
 H3   C1 #5      H1     5    1    5    0     108.079     -0.757      0.001      0.000      0.115
 H2   C1 #5      H3     5    1    5    0     108.088     -0.748      0.001      0.000      0.115
 H3   C1 #5      H2     5    1    5    0     108.088     -0.748      0.001      0.000      0.115
 C8   C4 #8      H8    37    1    5    0     110.894      1.403      0.015      0.015      0.287
 H8   C4 #8      C8     5    1   37    0     110.894      1.403      0.002      0.001      0.074
 C8   C4 #8      H9    37    1    5    0     109.963      0.472      0.015      0.005      0.287
 H9   C4 #8      C8     5    1   37    0     109.963      0.472      0.001      0.000      0.074
 C8   C4 #8      H10   37    1    5    0     110.895      1.404      0.015      0.015      0.287
 H10  C4 #8      C8     5    1   37    0     110.895      1.404      0.002      0.001      0.074
 H8   C4 #8      H9     5    1    5    0     108.892      0.056      0.002      0.000      0.115
 H9   C4 #8      H8     5    1    5    0     108.892      0.056      0.001      0.000      0.115
 H8   C4 #8      H10    5    1    5    0     107.229     -1.607      0.002     -0.001      0.115
 H10  C4 #8      H8     5    1    5    0     107.229     -1.607      0.002     -0.001      0.115
 H9   C4 #8      H10    5    1    5    0     108.892      0.056      0.001      0.000      0.115
 H10  C4 #8      H9     5    1    5    0     108.892      0.056      0.002      0.000      0.115
 S1   C5 #9      C6    18   37   37    0     118.939      4.948      0.013      0.082      0.500
 C6   C5 #9      S1    37   37   18    0     118.939      4.948      0.024      0.088      0.300
 S1   C5 #9      C10   18   37   37    0     120.189      6.198      0.013      0.103      0.500
 C10  C5 #9      S1    37   37   18    0     120.189      6.198      0.023      0.106      0.300
 C6   C5 #9      C10   37   37   37    0     120.870      0.893      0.024     -0.022     -0.411
 C10  C5 #9      C6    37   37   37    0     120.870      0.893      0.023     -0.021     -0.411
 C5   C6 #10     C7    37   37   37    0     119.405     -0.572      0.024      0.014     -0.411
 C7   C6 #10     C5    37   37   37    0     119.405     -0.572      0.021      0.013     -0.411
 C5   C6 #10     H4    37   37    5    0     120.832      0.261      0.024      0.004      0.250
 H4   C6 #10     C5     5   37   37    0     120.832      0.261      0.004      0.001      0.279
 C7   C6 #10     H4    37   37    5    0     119.763     -0.808      0.021     -0.011      0.250
 H4   C6 #10     C7     5   37   37    0     119.763     -0.808      0.004     -0.002      0.279
 C6   C7 #11     C8    37   37   37    0     120.446      0.469      0.021     -0.010     -0.411
 C8   C7 #11     C6    37   37   37    0     120.446      0.469      0.028     -0.014     -0.411
 C6   C7 #11     H5    37   37    5    0     119.308     -1.263      0.021     -0.017      0.250
 H5   C7 #11     C6     5   37   37    0     119.308     -1.263      0.004     -0.004      0.279
 C8   C7 #11     H5    37   37    5    0     120.245     -0.326      0.028     -0.006      0.250
 H5   C7 #11     C8     5   37   37    0     120.245     -0.326      0.004     -0.001      0.279
 C4   C8 #12     C7     1   37   37    0     120.274     -0.145      0.015     -0.003      0.485
 C7   C8 #12     C4    37   37    1    0     120.274     -0.145      0.028     -0.003      0.311
 C4   C8 #12     C9     1   37   37    0     120.267     -0.152      0.015     -0.003      0.485
 C9   C8 #12     C4    37   37    1    0     120.267     -0.152      0.028     -0.003      0.311
 C7   C8 #12     C9    37   37   37    0     119.415     -0.562      0.028      0.016     -0.411
 C9   C8 #12     C7    37   37   37    0     119.415     -0.562      0.028      0.016     -0.411
 C8   C9 #13     C10   37   37   37    0     120.505      0.528      0.028     -0.015     -0.411
 C10  C9 #13     C8    37   37   37    0     120.505      0.528      0.022     -0.012     -0.411
 C8   C9 #13     H6    37   37    5    0     120.242     -0.329      0.028     -0.006      0.250
 H6   C9 #13     C8     5   37   37    0     120.242     -0.329      0.004     -0.001      0.279
 C10  C9 #13     H6    37   37    5    0     119.253     -1.318      0.022     -0.018      0.250
 H6   C9 #13     C10    5   37   37    0     119.253     -1.318      0.004     -0.004      0.279
 C5   C10 #14    C9    37   37   37    0     119.348     -0.629      0.023      0.015     -0.411
 C9   C10 #14    C5    37   37   37    0     119.348     -0.629      0.022      0.014     -0.411
 C5   C10 #14    H7    37   37    5    0     121.058      0.487      0.023      0.007      0.250
 H7   C10 #14    C5     5   37   37    0     121.058      0.487      0.004      0.001      0.279
 C9   C10 #14    H7    37   37    5    0     119.593     -0.978      0.022     -0.013      0.250
 H7   C10 #14    C9     5   37   37    0     119.593     -0.978      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4045


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C5   C6   C10 #14       18 37 37 37        -0.402       0.000      0.035
 S1   C5   C10  C6 #10        18 37 37 37         0.407       0.000      0.035
 C6   C5   C10  S1 #1         37 37 37 18        -0.410       0.000      0.035
 C5   C6   C7   H4 #18        37 37 37  5         0.187       0.000      0.015
 C5   C6   H4   C7 #11        37 37  5 37        -0.190       0.000      0.015
 C7   C6   H4   C5 #9         37 37  5 37         0.188       0.000      0.015
 C6   C7   C8   H5 #19        37 37 37  5         0.329       0.000      0.015
 C6   C7   H5   C8 #12        37 37  5 37        -0.325       0.000      0.015
 C8   C7   H5   C6 #10        37 37  5 37         0.328       0.000      0.015
 C4   C8   C7   C9 #13         1 37 37 37        -2.086       0.004      0.040
 C4   C8   C9   C7 #11         1 37 37 37         2.086       0.004      0.040
 C7   C8   C9   C4 #8         37 37 37  1        -2.068       0.004      0.040
 C8   C9   C10  H6 #20        37 37 37  5         0.264       0.000      0.015
 C8   C9   H6   C10 #14       37 37  5 37        -0.263       0.000      0.015
 C10  C9   H6   C8 #12        37 37  5 37         0.261       0.000      0.015
 C5   C10  C9   H7 #21        37 37 37  5         0.154       0.000      0.015
 C5   C10  H7   C9 #13        37 37  5 37        -0.157       0.000      0.015
 C9   C10  H7   C5 #9         37 37  5 37         0.155       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0120


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C5 #9      C6 #10     C7       18  37  37  37     0    -179.992     0.000   0.000   7.000   0.000
 S1   C5 #9      C6 #10     H4       18  37  37   5     0       0.226     0.000   0.000   7.000   0.000
 S1   C5 #9      C10 #14    C9       18  37  37  37     0     179.977     0.000   0.000   7.000   0.000
 S1   C5 #9      C10 #14    H7       18  37  37   5     0       0.157     0.000   0.000   7.000   0.000
 O1   S1 #1      C5 #9      C6        6  18  37  37     0      70.163    -1.083   0.000  -1.200  -0.300
 O1   S1 #1      C5 #9      C10       6  18  37  37     0    -110.301    -1.337   0.000  -1.200  -0.300
 O2   S1 #1      O1 #2      C3       32  18   6   4     0     -49.457     0.007   0.000   0.000   0.100
 O2   S1 #1      C5 #9      C6       32  18  37  37     0    -173.902    -0.027  -0.173  -0.965  -0.610
 O2   S1 #1      C5 #9      C10      32  18  37  37     0       5.633    -0.779  -0.173  -0.965  -0.610
 O3   S1 #1      O1 #2      C3       32  18   6   4     0     178.113     0.000   0.000   0.000   0.100
 O3   S1 #1      C5 #9      C6       32  18  37  37     0     -43.875    -0.715  -0.173  -0.965  -0.610
 O3   S1 #1      C5 #9      C10      32  18  37  37     0     135.660    -1.009  -0.173  -0.965  -0.610
 C3   O1 #2      S1 #1      C5        4   6  18  37     0      65.405     0.002   0.000   0.000   0.100
 C4   C8 #12     C7 #11     C6        1  37  37  37     0     178.631     0.004   0.000   7.000   0.000
 C4   C8 #12     C7 #11     H5        1  37  37   5     0      -1.750     0.007   0.000   7.000   0.000
 C4   C8 #12     C9 #13     C10       1  37  37  37     0    -178.653     0.004   0.000   7.000   0.000
 C4   C8 #12     C9 #13     H6        1  37  37   5     0       1.652     0.006   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0      -0.742     0.001   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H5       37  37  37   5     0     179.636     0.000   0.000   7.000   0.000
 C5   C10 #14    C9 #13     C8       37  37  37  37     0       0.785     0.001   0.000   7.000   0.000
 C5   C10 #14    C9 #13     H6       37  37  37   5     0    -179.518     0.000   0.000   7.000   0.000
 C6   C5 #9      C10 #14    C9       37  37  37  37     0      -0.497     0.001   0.000   7.000   0.000
 C6   C5 #9      C10 #14    H7       37  37  37   5     0     179.683     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       1.026     0.002   0.000   7.000   0.000
 C7   C6 #10     C5 #9      C10      37  37  37  37     0       0.476     0.000   0.000   7.000   0.000
 C7   C8 #12     C4 #8      H8       37  37   1   5     0     150.700     0.088   0.000  -0.420   0.391
 C7   C8 #12     C4 #8      H9       37  37   1   5     0     -88.810    -0.236   0.000  -0.420   0.391
 C7   C8 #12     C4 #8      H10      37  37   1   5     0      31.681     0.062   0.000  -0.420   0.391
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -1.048     0.002   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H6       37  37  37   5     0     179.257     0.001   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H4       37  37  37   5     0     179.043     0.002   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H7       37  37  37   5     0    -179.393     0.001   0.000   7.000   0.000
 C9   C8 #12     C4 #8      H8       37  37   1   5     0     -31.716     0.062   0.000  -0.420   0.391
 C9   C8 #12     C4 #8      H9       37  37   1   5     0      88.775    -0.237   0.000  -0.420   0.391
 C9   C8 #12     C4 #8      H10      37  37   1   5     0    -150.735     0.088   0.000  -0.420   0.391
 C9   C8 #12     C7 #11     H5       37  37  37   5     0    -179.355     0.001   0.000   7.000   0.000
 C10  C5 #9      C6 #10     H4       37  37  37   5     0    -179.306     0.001   0.000   7.000   0.000
 H4   C6 #10     C7 #11     H5        5  37  37   5     0      -0.580     0.001   0.000   7.000   0.000
 H6   C9 #13     C10 #14    H7        5  37  37   5     0       0.305     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -5.0764


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.250    17.692    38.025   -20.333    30.670    -5.113

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      O1 #2       3.993   -0.061    0.032   -0.093   -2.793  3.771  0.068 
 C2 #6      S1 #1       3.600    0.026    0.629   -0.604  -20.371  4.079  0.134 
 C2 #6      O2 #3       3.714   -0.055    0.133   -0.188   11.468  3.930  0.065 
 C3 #7      O2 #3       2.939    1.050    1.904   -0.853   -2.329  3.930  0.065 
 C3 #7      O3 #4       3.723   -0.056    0.129   -0.185   -1.845  3.930  0.065 
 C5 #9      C2 #6       3.920   -0.055    0.149   -0.204    0.151  4.174  0.068 
 C5 #9      C3 #7       3.150    0.971    1.809   -0.838   -0.030  4.174  0.068 
 C5 #9      C4 #8       4.293   -0.061    0.034   -0.095   -0.099  4.075  0.067 
 C6 #10     O1 #2       3.297    0.146    0.542   -0.397    2.530  3.936  0.063 
 C6 #10     O2 #3       3.898   -0.064    0.078   -0.142    6.151  3.955  0.064 
 C6 #10     O3 #4       3.032    0.744    1.464   -0.720    7.879  3.955  0.064 
 C6 #10     C2 #6       4.653   -0.050    0.016   -0.066    2.118  4.174  0.068 
 C6 #10     C3 #7       3.865   -0.046    0.178   -0.224   -0.547  4.174  0.068 
 C6 #10     C4 #8       3.803   -0.050    0.159   -0.209   -1.392  4.075  0.067 
 C7 #11     S1 #1       4.048   -0.133    0.157   -0.290  -13.609  4.100  0.133 
 C7 #11     O3 #4       4.375   -0.049    0.017   -0.066    7.317  3.955  0.064 
 C8 #12     S1 #1       4.575   -0.098    0.032   -0.130  -15.379  4.100  0.133 
 C8 #12     C5 #9       2.792    3.998    5.861   -1.863    0.113  4.193  0.068 
 C9 #13     S1 #1       4.058   -0.133    0.152   -0.285  -13.573  4.100  0.133 
 C9 #13     O2 #3       4.329   -0.051    0.020   -0.071    7.393  3.955  0.064 
 C9 #13     C3 #7       4.801   -0.043    0.011   -0.054   -0.442  4.174  0.068 
 C9 #13     C6 #10      2.798    3.918    5.757   -1.839    1.968  4.193  0.068 
 C10 #14    O1 #2       3.691   -0.050    0.141   -0.191    2.264  3.936  0.063 
 C10 #14    O2 #3       2.936    1.147    2.033   -0.886    8.133  3.955  0.064 
 C10 #14    O3 #4       3.764   -0.057    0.120   -0.178    6.367  3.955  0.064 
 C10 #14    C2 #6       4.172   -0.068    0.068   -0.136    2.359  4.174  0.068 
 C10 #14    C3 #7       3.741   -0.012    0.265   -0.277   -0.565  4.174  0.068 
 C10 #14    C4 #8       3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C10 #14    C7 #11      2.799    3.898    5.731   -1.833    1.967  4.193  0.068 
 H1 #15     C3 #7       3.218    0.032    0.171   -0.139    0.000  3.763  0.025 
 H2 #16     C3 #7       3.218    0.032    0.171   -0.139    0.000  3.763  0.025 
 H3 #17     C3 #7       3.220    0.031    0.170   -0.138    0.000  3.763  0.025 
 H4 #18     S1 #1       2.887    0.379    0.869   -0.491   18.988  3.643  0.054 
 H4 #18     O1 #2       3.197   -0.033    0.058   -0.091   -3.478  3.325  0.035 
 H4 #18     O3 #4       2.764    0.127    0.376   -0.249  -11.505  3.368  0.034 
 H4 #18     C3 #7       4.010   -0.022    0.011   -0.033    0.528  3.763  0.025 
 H4 #18     C8 #12      3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H4 #18     C9 #13      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H4 #18     C10 #14     3.419   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H5 #19     C4 #8       2.731    0.375    0.710   -0.336    1.928  3.599  0.028 
 H5 #19     C5 #9       3.395   -0.004    0.098   -0.101   -0.098  3.793  0.025 
 H5 #19     C9 #13      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H5 #19     C10 #14     3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H5 #19     H4 #18      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H6 #20     C4 #8       2.730    0.375    0.711   -0.336    1.928  3.599  0.028 
 H6 #20     C5 #9       3.394   -0.003    0.098   -0.101   -0.098  3.793  0.025 
 H6 #20     C6 #10      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H6 #20     C7 #11      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H7 #21     S1 #1       2.919    0.314    0.771   -0.457   18.783  3.643  0.054 
 H7 #21     O2 #3       2.533    0.518    0.954   -0.436  -12.536  3.368  0.034 
 H7 #21     C3 #7       3.795   -0.025    0.023   -0.047    0.557  3.763  0.025 
 H7 #21     C6 #10      3.420   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H7 #21     C7 #11      3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H7 #21     C8 #12      3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H7 #21     H6 #20      2.465    0.063    0.207   -0.145    2.228  2.970  0.022 
 H8 #22     C7 #11      3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H8 #22     C9 #13      2.675    0.800    1.268   -0.469    0.000  3.793  0.025 
 H8 #22     C10 #14     4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H8 #22     H6 #20      2.485    0.052    0.189   -0.137    0.000  2.970  0.022 
 H9 #23     C7 #11      3.023    0.156    0.371   -0.214    0.000  3.793  0.025 
 H9 #23     C9 #13      3.022    0.156    0.371   -0.215    0.000  3.793  0.025 
 H9 #23     H5 #19      3.142   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H9 #23     H6 #20      3.141   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H10 #24    C6 #10      4.048   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H10 #24    C7 #11      2.675    0.800    1.269   -0.469    0.000  3.793  0.025 
 H10 #24    C9 #13      3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H10 #24    H5 #19      2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOHVIM

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    C1 #3         4    C2 #4         4
 C3 #5         3    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   O2 #2       O=CO   C1 #3       CSP    C2 #4       CSP 
 C3 #5       COO    C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.193    O2 #2     -0.570    C1 #3     -0.177    C2 #4      0.043
 C3 #5      0.634    C4 #6      0.086    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    H1 #12     0.177
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     40.77334
 
 Bond Stretching          1.70856
 Angle Bending            3.08070
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.42861
 Bond Torsion
     Rotatable Bonds      0.30000
     Ring Bonds           0.00000
     Total Torsion        0.30000
 Nonbonded
     vdW Repulsion       35.65968
     vdW Attraction     -15.67233
     Net vdW             19.98735
 Electrostatic           15.26812
 
     RMS gradient =  4.01E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #4          6    4     0      1.331    1.328    0.003     0.005     7.193
 O1 #1      C3 #5          6    3     0      1.359    1.355    0.004     0.006     5.801
 O2 #2      C3 #5          7    3     0      1.223    1.222    0.001     0.001    12.950
 C1 #3      C2 #4          4    4     0      1.200    1.200    0.000     0.000    15.206
 C1 #3      H1 #12         4    5     0      1.065    1.065    0.000     0.000     5.726
 C3 #5      C4 #6          3   37     1      1.491    1.457    0.034     0.340     4.488
 C4 #6      C5 #7         37   37     0      1.402    1.374    0.028     0.307     5.573
 C4 #6      C9 #11        37   37     0      1.403    1.374    0.029     0.310     5.573
 C5 #7      C6 #8         37   37     0      1.396    1.374    0.022     0.191     5.573
 C5 #7      H2 #13        37    5     0      1.089    1.084    0.005     0.009     5.306
 C6 #8      C7 #9         37   37     0      1.394    1.374    0.020     0.151     5.573
 C6 #8      H3 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #9      C8 #10        37   37     0      1.394    1.374    0.020     0.160     5.573
 C7 #9      H4 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C8 #10     C9 #11        37   37     0      1.397    1.374    0.023     0.211     5.573
 C8 #10     H5 #16        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #11     H6 #17        37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     1.7086


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C3     4    6    3    0     116.190    112.404      3.786      0.431      1.409
 C2   C1 #3      H1     4    4    5    0     179.360    180.000     -0.640      0.003      0.281
 O1   C2 #4      C1     6    4    4    0     179.233    180.000     -0.767      0.007      0.551
 O1   C3 #5      O2     6    3    7    0     126.926    124.425      2.501      0.156      1.155
 O1   C3 #5      C4     6    3   37    1     110.176    102.881      7.295      0.895      0.808
 O2   C3 #5      C4     7    3   37    1     122.898    119.968      2.930      0.135      0.734
 C3   C4 #6      C5     3   37   37    1     118.006    114.475      3.531      0.213      0.798
 C3   C4 #6      C9     3   37   37    1     122.732    114.475      8.257      1.124      0.798
 C5   C4 #6      C9    37   37   37    0     119.261    119.977     -0.716      0.008      0.669
 C4   C5 #7      C6    37   37   37    0     120.391    119.977      0.414      0.003      0.669
 C4   C5 #7      H2    37   37    5    0     120.300    120.571     -0.271      0.001      0.563
 C6   C5 #7      H2    37   37    5    0     119.309    120.571     -1.262      0.020      0.563
 C5   C6 #8      C7    37   37   37    0     119.984    119.977      0.007      0.000      0.669
 C5   C6 #8      H3    37   37    5    0     119.937    120.571     -0.634      0.005      0.563
 C7   C6 #8      H3    37   37    5    0     120.079    120.571     -0.492      0.003      0.563
 C6   C7 #9      C8    37   37   37    0     120.063    119.977      0.086      0.000      0.669
 C6   C7 #9      H4    37   37    5    0     119.945    120.571     -0.626      0.005      0.563
 C8   C7 #9      H4    37   37    5    0     119.992    120.571     -0.579      0.004      0.563
 C7   C8 #10     C9    37   37   37    0     120.150    119.977      0.173      0.000      0.669
 C7   C8 #10     H5    37   37    5    0     119.888    120.571     -0.683      0.006      0.563
 C9   C8 #10     H5    37   37    5    0     119.962    120.571     -0.609      0.005      0.563
 C4   C9 #11     C8    37   37   37    0     120.152    119.977      0.175      0.000      0.669
 C4   C9 #11     H6    37   37    5    0     121.311    120.571      0.740      0.007      0.563
 C8   C9 #11     H6    37   37    5    0     118.538    120.571     -2.033      0.052      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.0807


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C3     4    6    3    0     116.190      3.786      0.003      0.009      0.300
 C3   O1 #1      C2     3    6    4    0     116.190      3.786      0.004      0.011      0.300
 O1   C3 #5      O2     6    3    7    0     126.926      2.501      0.004      0.012      0.494
 O2   C3 #5      O1     7    3    6    0     126.926      2.501      0.001      0.003      0.578
 O1   C3 #5      C4     6    3   37    2     110.176      7.295      0.004      0.024      0.350
 C4   C3 #5      O1    37    3    6    2     110.176      7.295      0.034      0.108      0.175
 O2   C3 #5      C4     7    3   37    2     122.898      2.930      0.001      0.004      0.707
 C4   C3 #5      O2    37    3    7    2     122.898      2.930      0.034      0.002      0.007
 C3   C4 #6      C5     3   37   37    1     118.006      3.531      0.034      0.053      0.179
 C5   C4 #6      C3    37   37    3    1     118.006      3.531      0.028      0.055      0.217
 C3   C4 #6      C9     3   37   37    1     122.732      8.257      0.034      0.125      0.179
 C9   C4 #6      C3    37   37    3    1     122.732      8.257      0.029      0.129      0.217
 C5   C4 #6      C9    37   37   37    0     119.261     -0.716      0.028      0.021     -0.411
 C9   C4 #6      C5    37   37   37    0     119.261     -0.716      0.029      0.021     -0.411
 C4   C5 #7      C6    37   37   37    0     120.391      0.414      0.028     -0.012     -0.411
 C6   C5 #7      C4    37   37   37    0     120.391      0.414      0.022     -0.010     -0.411
 C4   C5 #7      H2    37   37    5    0     120.300     -0.271      0.028     -0.005      0.250
 H2   C5 #7      C4     5   37   37    0     120.300     -0.271      0.005     -0.001      0.279
 C6   C5 #7      H2    37   37    5    0     119.309     -1.262      0.022     -0.018      0.250
 H2   C5 #7      C6     5   37   37    0     119.309     -1.262      0.005     -0.004      0.279
 C5   C6 #8      C7    37   37   37    0     119.984      0.007      0.022      0.000     -0.411
 C7   C6 #8      C5    37   37   37    0     119.984      0.007      0.020      0.000     -0.411
 C5   C6 #8      H3    37   37    5    0     119.937     -0.634      0.022     -0.009      0.250
 H3   C6 #8      C5     5   37   37    0     119.937     -0.634      0.003     -0.002      0.279
 C7   C6 #8      H3    37   37    5    0     120.079     -0.492      0.020     -0.006      0.250
 H3   C6 #8      C7     5   37   37    0     120.079     -0.492      0.003     -0.001      0.279
 C6   C7 #9      C8    37   37   37    0     120.063      0.086      0.020     -0.002     -0.411
 C8   C7 #9      C6    37   37   37    0     120.063      0.086      0.020     -0.002     -0.411
 C6   C7 #9      H4    37   37    5    0     119.945     -0.626      0.020     -0.008      0.250
 H4   C7 #9      C6     5   37   37    0     119.945     -0.626      0.004     -0.002      0.279
 C8   C7 #9      H4    37   37    5    0     119.992     -0.579      0.020     -0.007      0.250
 H4   C7 #9      C8     5   37   37    0     119.992     -0.579      0.004     -0.001      0.279
 C7   C8 #10     C9    37   37   37    0     120.150      0.173      0.020     -0.004     -0.411
 C9   C8 #10     C7    37   37   37    0     120.150      0.173      0.023     -0.004     -0.411
 C7   C8 #10     H5    37   37    5    0     119.888     -0.683      0.020     -0.009      0.250
 H5   C8 #10     C7     5   37   37    0     119.888     -0.683      0.004     -0.002      0.279
 C9   C8 #10     H5    37   37    5    0     119.962     -0.609      0.023     -0.009      0.250
 H5   C8 #10     C9     5   37   37    0     119.962     -0.609      0.004     -0.002      0.279
 C4   C9 #11     C8    37   37   37    0     120.152      0.175      0.029     -0.005     -0.411
 C8   C9 #11     C4    37   37   37    0     120.152      0.175      0.023     -0.004     -0.411
 C4   C9 #11     H6    37   37    5    0     121.311      0.740      0.029      0.013      0.250
 H6   C9 #11     C4     5   37   37    0     121.311      0.740      0.003      0.002      0.279
 C8   C9 #11     H6    37   37    5    0     118.538     -2.033      0.023     -0.030      0.250
 H6   C9 #11     C8     5   37   37    0     118.538     -2.033      0.003     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4286


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C3   O2   C4 #6          6  3  7 37         0.000       0.000      0.127
 O1   C3   C4   O2 #2          6  3 37  7         0.000       0.000      0.127
 O2   C3   C4   O1 #1          7  3 37  6         0.000       0.000      0.127
 C3   C4   C5   C9 #11         3 37 37 37         0.000       0.000      0.027
 C3   C4   C9   C5 #7          3 37 37 37         0.000       0.000      0.027
 C5   C4   C9   C3 #5         37 37 37  3         0.000       0.000      0.027
 C4   C5   C6   H2 #13        37 37 37  5         0.000       0.000      0.015
 C4   C5   H2   C6 #8         37 37  5 37         0.000       0.000      0.015
 C6   C5   H2   C4 #6         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H3 #14        37 37 37  5         0.000       0.000      0.015
 C5   C6   H3   C7 #9         37 37  5 37         0.000       0.000      0.015
 C7   C6   H3   C5 #7         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H4 #15        37 37 37  5         0.000       0.000      0.015
 C6   C7   H4   C8 #10        37 37  5 37         0.000       0.000      0.015
 C8   C7   H4   C6 #8         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H5 #16        37 37 37  5         0.000       0.000      0.015
 C7   C8   H5   C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C8   H5   C7 #9         37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H6 #17        37 37 37  5         0.000       0.000      0.015
 C4   C9   H6   C8 #10        37 37  5 37         0.000       0.000      0.015
 C8   C9   H6   C4 #6         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C3 #5      C4 #6      C5        6   3  37  37     1     180.000     0.000   0.000   1.743   0.000
 O1   C3 #5      C4 #6      C9        6   3  37  37     1       0.001     0.000   0.000   1.743   0.000
 O2   C3 #5      O1 #1      C2        7   3   6   4     0       0.000     0.300   0.700   6.500  -0.400
 O2   C3 #5      C4 #6      C5        7   3  37  37     1      -0.001     0.000   0.000   2.256   0.000
 O2   C3 #5      C4 #6      C9        7   3  37  37     1    -180.000     0.000   0.000   2.256   0.000
 C2   O1 #1      C3 #5      C4        4   6   3  37     2     180.000     0.000   0.000   5.500   0.000
 C3   C4 #6      C5 #7      C6        3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H2        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #6      C9 #11     C8        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C3   C4 #6      C9 #11     H6        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C7       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C9 #11     C8 #10     C7       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C4   C9 #11     C8 #10     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #6      C9 #11     C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C5   C4 #6      C9 #11     H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      H2       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H6       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H3       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C9   C4 #6      C5 #7      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 H2   C5 #7      C6 #8      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C6 #8      C7 #9      H4        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H4   C7 #9      C8 #10     H5        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H5   C8 #10     C9 #11     H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.3000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    35.555    19.987    35.660   -15.672    15.268     0.300

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      O2 #2       3.472   -0.006    0.253   -0.259    9.511  3.889  0.062 
 C2 #4      O2 #2       2.690    2.485    3.820   -1.335   -2.228  3.889  0.062 
 C3 #5      C1 #3       3.366    0.214    0.678   -0.464   -8.179  4.073  0.067 
 C4 #6      C1 #3       4.738   -0.046    0.013   -0.059   -1.058  4.174  0.068 
 C4 #6      C2 #4       3.575    0.082    0.454   -0.371    0.255  4.174  0.068 
 C5 #7      O1 #1       3.629   -0.039    0.173   -0.213    1.960  3.936  0.063 
 C5 #7      O2 #2       2.821    1.558    2.572   -1.014    7.416  3.916  0.061 
 C5 #7      C2 #4       4.751   -0.045    0.012   -0.058   -0.446  4.174  0.068 
 C6 #8      O2 #2       4.217   -0.052    0.023   -0.075    6.654  3.916  0.061 
 C6 #8      C3 #5       3.774   -0.042    0.187   -0.228   -6.192  4.095  0.067 
 C7 #9      C3 #5       4.292   -0.062    0.036   -0.098   -7.271  4.095  0.067 
 C7 #9      C4 #6       2.802    3.857    5.678   -1.820   -1.129  4.193  0.068 
 C8 #10     O1 #1       4.117   -0.058    0.035   -0.093    2.307  3.936  0.063 
 C8 #10     C3 #5       3.812   -0.049    0.165   -0.213   -6.130  4.095  0.067 
 C8 #10     C5 #7       2.790    4.025    5.896   -1.872    1.973  4.193  0.068 
 C9 #11     O1 #1       2.719    2.548    3.911   -1.363    2.604  3.936  0.063 
 C9 #11     O2 #2       3.654   -0.046    0.145   -0.191    5.748  3.916  0.061 
 C9 #11     C2 #4       4.048   -0.066    0.100   -0.165   -0.523  4.174  0.068 
 C9 #11     C6 #8       2.794    3.964    5.817   -1.853    1.970  4.193  0.068 
 H1 #12     O1 #1       3.596   -0.029    0.013   -0.042   -2.333  3.325  0.035 
 H2 #13     O2 #2       2.514    0.420    0.826   -0.406  -11.075  3.280  0.036 
 H2 #13     C3 #5       2.678    0.533    0.928   -0.395    8.679  3.633  0.027 
 H2 #13     C7 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H2 #13     C8 #10      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #13     C9 #11      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H3 #14     C4 #6       3.413   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H3 #14     C8 #10      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #14     C9 #11      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H3 #14     H2 #13      2.472    0.058    0.201   -0.142    2.222  2.970  0.022 
 H4 #15     C4 #6       3.890   -0.024    0.018   -0.042    1.090  3.793  0.025 
 H4 #15     C5 #7       3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H4 #15     C9 #11      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H4 #15     H3 #14      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H5 #16     C4 #6       3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H5 #16     C5 #7       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H5 #16     C6 #8       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #16     H4 #15      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H6 #17     O1 #1       2.409    0.845    1.412   -0.567   -3.910  3.325  0.035 
 H6 #17     C2 #4       3.642   -0.024    0.038   -0.062    0.580  3.763  0.025 
 H6 #17     C3 #5       2.792    0.306    0.608   -0.302    8.330  3.633  0.027 
 H6 #17     C5 #7       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H6 #17     C6 #8       3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H6 #17     C7 #9       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H6 #17     H5 #16      2.460    0.065    0.212   -0.147    2.232  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOJGOF

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          17
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    N1 #2        39    N2 #3        65    C1 #4         3
 C2 #5        64    C3 #6        64    C4 #7        63    C5 #8         1
 C6 #9         1    H1 #10        5    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 N1C #17      39    N2C #18      65    C4C #19      63    C2C #20      64
 C3C #21      64    C6C #22       1    C5C #23       1    H1C #24       5
 H5C #25       5    H6C #26       5    H7C #27       5    H2C #28       5
 H3C #29       5    H4C #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    N1 #2       NPYL   N2 #3       N5A    C1 #4       C=SN
 C2 #5       C5B    C3 #6       C5B    C4 #7       C5A    C5 #8       CR  
 C6 #9       CR     H1 #10      HC     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 N1C #17     NPYL   N2C #18     N5A    C4C #19     C5A    C2C #20     C5B 
 C3C #21     C5B    C6C #22     CR     C5C #23     CR     H1C #24     HC  
 H5C #25     HC     H6C #26     HC     H7C #27     HC     H2C #28     HC  
 H3C #29     HC     H4C #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    N1 #2      0.561    N2 #3     -0.707    C1 #4      0.398
 C2 #5      0.108    C3 #6     -0.150    C4 #7     -0.332    C5 #8      0.181
 C6 #9      0.180    H1 #10     0.150    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 N1C #17    0.561    N2C #18   -0.707    C4C #19   -0.332    C2C #20    0.108
 C3C #21   -0.150    C6C #22    0.180    C5C #23    0.181    H1C #24    0.150
 H5C #25    0.000    H6C #26    0.000    H7C #27    0.000    H2C #28    0.000
 H3C #29    0.000    H4C #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 N1C #17    0.000    N2C #18    0.000    C4C #19    0.000    C2C #20    0.000
 C3C #21    0.000    C6C #22    0.000    C5C #23    0.000    H1C #24    0.000
 H5C #25    0.000    H6C #26    0.000    H7C #27    0.000    H2C #28    0.000
 H3C #29    0.000    H4C #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     90.29853
 
 Bond Stretching          3.82146
 Angle Bending            3.40488
 Out-of-Plane Bending     0.24020
 Stretch-Bend             0.51130
 Bond Torsion
     Rotatable Bonds     17.79400
     Ring Bonds           0.75593
     Total Torsion       18.54993
 Nonbonded
     vdW Repulsion       44.14268
     vdW Attraction     -28.18538
     Net vdW             15.95729
 Electrostatic           47.81346
 
     RMS gradient =  2.21E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         16    3     0      1.707    1.665    0.042     0.542     4.735
 N1 #2      N2 #3         39   65     0      1.368    1.339    0.029     0.321     5.513
 N1 #2      C1 #4         39    3     1      1.418    1.375    0.043     0.736     5.978
 N1 #2      C4 #7         39   63     0      1.395    1.364    0.031     0.398     6.301
 N2 #3      C2 #5         65   64     0      1.334    1.335   -0.001     0.001     8.258
 C1 #4      N1C #17        3   39     1      1.418    1.375    0.043     0.736     5.978
 C2 #5      C3 #6         64   64     0      1.405    1.418   -0.013     0.058     4.313
 C2 #5      C5 #8         64    1     0      1.482    1.469    0.013     0.056     4.518
 C3 #6      C4 #7         64   63     0      1.379    1.377    0.002     0.003     7.118
 C3 #6      H1 #10        64    5     0      1.082    1.080    0.002     0.001     5.506
 C4 #7      C6 #9         63    1     0      1.485    1.471    0.014     0.060     4.481
 C5 #8      H2 #11         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      H3 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      H4 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H5 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #9      H6 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #9      H7 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 N1C #17    N2C #18       39   65     0      1.368    1.339    0.029     0.321     5.513
 N1C #17    C4C #19       39   63     0      1.395    1.364    0.031     0.398     6.301
 N2C #18    C2C #20       65   64     0      1.334    1.335   -0.001     0.001     8.258
 C4C #19    C3C #21       63   64     0      1.379    1.377    0.002     0.003     7.118
 C4C #19    C6C #22       63    1     0      1.485    1.471    0.014     0.060     4.481
 C2C #20    C3C #21       64   64     0      1.405    1.418   -0.013     0.058     4.313
 C2C #20    C5C #23       64    1     0      1.482    1.469    0.013     0.056     4.518
 C3C #21    H1C #24       64    5     0      1.082    1.080    0.002     0.001     5.506
 C6C #22    H5C #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6C #22    H6C #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6C #22    H7C #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5C #23    H2C #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5C #23    H3C #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5C #23    H4C #30        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.8215


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C1    65   39    3    1     117.529    118.909     -1.380      0.047      1.126
 N2   N1 #2      C4    65   39   63    0     110.624    112.087     -1.463      0.061      1.284
 C1   N1 #2      C4     3   39   63    1     131.168    127.045      4.123      0.326      0.900
 N1   N2 #3      C2    39   65   64    0     105.570    101.550      4.020      0.599      1.738
 S1   C1 #4      N1    16    3   39    1     123.236    123.196      0.040      0.000      1.004
 S1   C1 #4      N1C   16    3   39    1     123.237    123.196      0.041      0.000      1.004
 N1   C1 #4      N1C   39    3   39    2     113.527    112.582      0.945      0.024      1.231
 N2   C2 #5      C3    65   64   64    0     111.737    113.570     -1.833      0.068      0.916
 N2   C2 #5      C5    65   64    1    0     120.114    120.640     -0.526      0.006      0.963
 C3   C2 #5      C5    64   64    1    0     128.149    128.061      0.088      0.000      0.766
 C2   C3 #6      C4    64   64   63    0     105.627    108.239     -2.612      0.132      0.866
 C2   C3 #6      H1    64   64    5    0     127.705    127.405      0.300      0.001      0.546
 C4   C3 #6      H1    63   64    5    0     126.657    126.170      0.487      0.003      0.501
 N1   C4 #7      C3    39   63   64    0     106.413    107.255     -0.842      0.013      0.813
 N1   C4 #7      C6    39   63    1    0     124.927    121.832      3.095      0.192      0.935
 C3   C4 #7      C6    64   63    1    0     128.565    131.378     -2.813      0.130      0.737
 C2   C5 #8      H2    64    1    5    0     111.150    110.457      0.693      0.007      0.622
 C2   C5 #8      H3    64    1    5    0     110.529    110.457      0.072      0.000      0.622
 C2   C5 #8      H4    64    1    5    0     110.550    110.457      0.093      0.000      0.622
 H2   C5 #8      H3     5    1    5    0     108.023    108.836     -0.813      0.008      0.516
 H2   C5 #8      H4     5    1    5    0     108.000    108.836     -0.836      0.008      0.516
 H3   C5 #8      H4     5    1    5    0     108.489    108.836     -0.347      0.001      0.516
 C4   C6 #9      H5    63    1    5    0     110.352    110.467     -0.115      0.000      0.621
 C4   C6 #9      H6    63    1    5    0     110.918    110.467      0.451      0.003      0.621
 C4   C6 #9      H7    63    1    5    0     111.558    110.467      1.091      0.016      0.621
 H5   C6 #9      H6     5    1    5    0     107.332    108.836     -1.504      0.026      0.516
 H5   C6 #9      H7     5    1    5    0     106.989    108.836     -1.847      0.039      0.516
 H6   C6 #9      H7     5    1    5    0     109.527    108.836      0.691      0.005      0.516
 C1   N1C #17    N2C    3   39   65    1     117.529    118.909     -1.380      0.047      1.126
 C1   N1C #17    C4C    3   39   63    1     131.167    127.045      4.122      0.326      0.900
 N2C  N1C #17    C4C   65   39   63    0     110.624    112.087     -1.463      0.061      1.284
 N1C  N2C #18    C2C   39   65   64    0     105.571    101.550      4.021      0.599      1.738
 N1C  C4C #19    C3C   39   63   64    0     106.413    107.255     -0.842      0.013      0.813
 N1C  C4C #19    C6C   39   63    1    0     124.927    121.832      3.095      0.192      0.935
 C3C  C4C #19    C6C   64   63    1    0     128.565    131.378     -2.813      0.130      0.737
 N2C  C2C #20    C3C   65   64   64    0     111.736    113.570     -1.833      0.068      0.916
 N2C  C2C #20    C5C   65   64    1    0     120.114    120.640     -0.526      0.006      0.963
 C3C  C2C #20    C5C   64   64    1    0     128.149    128.061      0.088      0.000      0.766
 C4C  C3C #21    C2C   63   64   64    0     105.628    108.239     -2.611      0.132      0.866
 C4C  C3C #21    H1C   63   64    5    0     126.657    126.170      0.487      0.003      0.501
 C2C  C3C #21    H1C   64   64    5    0     127.705    127.405      0.300      0.001      0.546
 C4C  C6C #22    H5C   63    1    5    0     110.352    110.467     -0.115      0.000      0.621
 C4C  C6C #22    H6C   63    1    5    0     110.918    110.467      0.451      0.003      0.621
 C4C  C6C #22    H7C   63    1    5    0     111.557    110.467      1.090      0.016      0.621
 H5C  C6C #22    H6C    5    1    5    0     107.332    108.836     -1.504      0.026      0.516
 H5C  C6C #22    H7C    5    1    5    0     106.989    108.836     -1.847      0.039      0.516
 H6C  C6C #22    H7C    5    1    5    0     109.527    108.836      0.691      0.005      0.516
 C2C  C5C #23    H2C   64    1    5    0     111.150    110.457      0.693      0.007      0.622
 C2C  C5C #23    H3C   64    1    5    0     110.528    110.457      0.071      0.000      0.622
 C2C  C5C #23    H4C   64    1    5    0     110.550    110.457      0.093      0.000      0.622
 H2C  C5C #23    H3C    5    1    5    0     108.023    108.836     -0.813      0.008      0.516
 H2C  C5C #23    H4C    5    1    5    0     108.000    108.836     -0.836      0.008      0.516
 H3C  C5C #23    H4C    5    1    5    0     108.489    108.836     -0.347      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.4049


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C1    65   39    3    1     117.529     -1.380      0.029     -0.030      0.300
 C1   N1 #2      N2     3   39   65    1     117.529     -1.380      0.043     -0.045      0.300
 N2   N1 #2      C4    65   39   63    0     110.624     -1.463      0.029     -0.054      0.506
 C4   N1 #2      N2    63   39   65    0     110.624     -1.463      0.031     -0.083      0.741
 C1   N1 #2      C4     3   39   63    1     131.168      4.123      0.043      0.134      0.300
 C4   N1 #2      C1    63   39    3    1     131.168      4.123      0.031      0.095      0.300
 N1   N2 #3      C2    39   65   64    0     105.570      4.020      0.029      0.156      0.528
 C2   N2 #3      N1    64   65   39    0     105.570      4.020     -0.001     -0.010      0.644
 S1   C1 #4      N1    16    3   39    2     123.236      0.040      0.042      0.002      0.500
 N1   C1 #4      S1    39    3   16    2     123.236      0.040      0.043      0.001      0.300
 S1   C1 #4      N1C   16    3   39    2     123.237      0.041      0.042      0.002      0.500
 N1C  C1 #4      S1    39    3   16    2     123.237      0.041      0.043      0.001      0.300
 N1   C1 #4      N1C   39    3   39    3     113.527      0.945      0.043      0.031      0.300
 N1C  C1 #4      N1    39    3   39    3     113.527      0.945      0.043      0.031      0.300
 N2   C2 #5      C3    65   64   64    0     111.737     -1.833     -0.001      0.003      0.403
 C3   C2 #5      N2    64   64   65    0     111.737     -1.833     -0.013      0.005      0.079
 N2   C2 #5      C5    65   64    1    0     120.114     -0.526     -0.001      0.001      0.300
 C5   C2 #5      N2     1   64   65    0     120.114     -0.526      0.013     -0.005      0.300
 C3   C2 #5      C5    64   64    1    0     128.149      0.088     -0.013     -0.001      0.300
 C5   C2 #5      C3     1   64   64    0     128.149      0.088      0.013      0.001      0.300
 C2   C3 #6      C4    64   64   63    0     105.627     -2.612     -0.013      0.003      0.030
 C4   C3 #6      C2    63   64   64    0     105.627     -2.612      0.002     -0.003      0.206
 C2   C3 #6      H1    64   64    5    0     127.705      0.300     -0.013     -0.004      0.369
 H1   C3 #6      C2     5   64   64    0     127.705      0.300      0.002      0.000      0.085
 C4   C3 #6      H1    63   64    5    0     126.657      0.487      0.002      0.001      0.345
 H1   C3 #6      C4     5   64   63    0     126.657      0.487      0.002      0.000      0.086
 N1   C4 #7      C3    39   63   64    0     106.413     -0.842      0.031     -0.027      0.422
 C3   C4 #7      N1    64   63   39    0     106.413     -0.842      0.002     -0.002      0.409
 N1   C4 #7      C6    39   63    1    0     124.927      3.095      0.031      0.071      0.300
 C6   C4 #7      N1     1   63   39    0     124.927      3.095      0.014      0.032      0.300
 C3   C4 #7      C6    64   63    1    0     128.565     -2.813      0.002     -0.005      0.300
 C6   C4 #7      C3     1   63   64    0     128.565     -2.813      0.014     -0.029      0.300
 C2   C5 #8      H2    64    1    5    0     111.150      0.693      0.013      0.007      0.300
 H2   C5 #8      C2     5    1   64    0     111.150      0.693      0.002      0.000      0.100
 C2   C5 #8      H3    64    1    5    0     110.529      0.072      0.013      0.001      0.300
 H3   C5 #8      C2     5    1   64    0     110.529      0.072      0.002      0.000      0.100
 C2   C5 #8      H4    64    1    5    0     110.550      0.093      0.013      0.001      0.300
 H4   C5 #8      C2     5    1   64    0     110.550      0.093      0.002      0.000      0.100
 H2   C5 #8      H3     5    1    5    0     108.023     -0.813      0.002      0.000      0.115
 H3   C5 #8      H2     5    1    5    0     108.023     -0.813      0.002      0.000      0.115
 H2   C5 #8      H4     5    1    5    0     108.000     -0.836      0.002      0.000      0.115
 H4   C5 #8      H2     5    1    5    0     108.000     -0.836      0.002      0.000      0.115
 H3   C5 #8      H4     5    1    5    0     108.489     -0.347      0.002      0.000      0.115
 H4   C5 #8      H3     5    1    5    0     108.489     -0.347      0.002      0.000      0.115
 C4   C6 #9      H5    63    1    5    0     110.352     -0.115      0.014     -0.001      0.300
 H5   C6 #9      C4     5    1   63    0     110.352     -0.115      0.003      0.000      0.100
 C4   C6 #9      H6    63    1    5    0     110.918      0.451      0.014      0.005      0.300
 H6   C6 #9      C4     5    1   63    0     110.918      0.451      0.001      0.000      0.100
 C4   C6 #9      H7    63    1    5    0     111.558      1.091      0.014      0.011      0.300
 H7   C6 #9      C4     5    1   63    0     111.558      1.091      0.001      0.000      0.100
 H5   C6 #9      H6     5    1    5    0     107.332     -1.504      0.003     -0.001      0.115
 H6   C6 #9      H5     5    1    5    0     107.332     -1.504      0.001      0.000      0.115
 H5   C6 #9      H7     5    1    5    0     106.989     -1.847      0.003     -0.001      0.115
 H7   C6 #9      H5     5    1    5    0     106.989     -1.847      0.001     -0.001      0.115
 H6   C6 #9      H7     5    1    5    0     109.527      0.691      0.001      0.000      0.115
 H7   C6 #9      H6     5    1    5    0     109.527      0.691      0.001      0.000      0.115
 C1   N1C #17    N2C    3   39   65    1     117.529     -1.380      0.043     -0.045      0.300
 N2C  N1C #17    C1    65   39    3    1     117.529     -1.380      0.029     -0.030      0.300
 C1   N1C #17    C4C    3   39   63    1     131.167      4.122      0.043      0.134      0.300
 C4C  N1C #17    C1    63   39    3    1     131.167      4.122      0.031      0.095      0.300
 N2C  N1C #17    C4C   65   39   63    0     110.624     -1.463      0.029     -0.054      0.506
 C4C  N1C #17    N2C   63   39   65    0     110.624     -1.463      0.031     -0.083      0.741
 N1C  N2C #18    C2C   39   65   64    0     105.571      4.021      0.029      0.156      0.528
 C2C  N2C #18    N1C   64   65   39    0     105.571      4.021     -0.001     -0.010      0.644
 N1C  C4C #19    C3C   39   63   64    0     106.413     -0.842      0.031     -0.027      0.422
 C3C  C4C #19    N1C   64   63   39    0     106.413     -0.842      0.002     -0.002      0.409
 N1C  C4C #19    C6C   39   63    1    0     124.927      3.095      0.031      0.071      0.300
 C6C  C4C #19    N1C    1   63   39    0     124.927      3.095      0.014      0.032      0.300
 C3C  C4C #19    C6C   64   63    1    0     128.565     -2.813      0.002     -0.005      0.300
 C6C  C4C #19    C3C    1   63   64    0     128.565     -2.813      0.014     -0.029      0.300
 N2C  C2C #20    C3C   65   64   64    0     111.736     -1.833     -0.001      0.003      0.403
 C3C  C2C #20    N2C   64   64   65    0     111.736     -1.833     -0.013      0.005      0.079
 N2C  C2C #20    C5C   65   64    1    0     120.114     -0.526     -0.001      0.001      0.300
 C5C  C2C #20    N2C    1   64   65    0     120.114     -0.526      0.013     -0.005      0.300
 C3C  C2C #20    C5C   64   64    1    0     128.149      0.088     -0.013     -0.001      0.300
 C5C  C2C #20    C3C    1   64   64    0     128.149      0.088      0.013      0.001      0.300
 C4C  C3C #21    C2C   63   64   64    0     105.628     -2.611      0.002     -0.003      0.206
 C2C  C3C #21    C4C   64   64   63    0     105.628     -2.611     -0.013      0.003      0.030
 C4C  C3C #21    H1C   63   64    5    0     126.657      0.487      0.002      0.001      0.345
 H1C  C3C #21    C4C    5   64   63    0     126.657      0.487      0.002      0.000      0.086
 C2C  C3C #21    H1C   64   64    5    0     127.705      0.300     -0.013     -0.004      0.369
 H1C  C3C #21    C2C    5   64   64    0     127.705      0.300      0.002      0.000      0.085
 C4C  C6C #22    H5C   63    1    5    0     110.352     -0.115      0.014     -0.001      0.300
 H5C  C6C #22    C4C    5    1   63    0     110.352     -0.115      0.003      0.000      0.100
 C4C  C6C #22    H6C   63    1    5    0     110.918      0.451      0.014      0.005      0.300
 H6C  C6C #22    C4C    5    1   63    0     110.918      0.451      0.001      0.000      0.100
 C4C  C6C #22    H7C   63    1    5    0     111.557      1.090      0.014      0.011      0.300
 H7C  C6C #22    C4C    5    1   63    0     111.557      1.090      0.001      0.000      0.100
 H5C  C6C #22    H6C    5    1    5    0     107.332     -1.504      0.003     -0.001      0.115
 H6C  C6C #22    H5C    5    1    5    0     107.332     -1.504      0.001      0.000      0.115
 H5C  C6C #22    H7C    5    1    5    0     106.989     -1.847      0.003     -0.001      0.115
 H7C  C6C #22    H5C    5    1    5    0     106.989     -1.847      0.001     -0.001      0.115
 H6C  C6C #22    H7C    5    1    5    0     109.527      0.691      0.001      0.000      0.115
 H7C  C6C #22    H6C    5    1    5    0     109.527      0.691      0.001      0.000      0.115
 C2C  C5C #23    H2C   64    1    5    0     111.150      0.693      0.013      0.007      0.300
 H2C  C5C #23    C2C    5    1   64    0     111.150      0.693      0.002      0.000      0.100
 C2C  C5C #23    H3C   64    1    5    0     110.528      0.071      0.013      0.001      0.300
 H3C  C5C #23    C2C    5    1   64    0     110.528      0.071      0.002      0.000      0.100
 C2C  C5C #23    H4C   64    1    5    0     110.550      0.093      0.013      0.001      0.300
 H4C  C5C #23    C2C    5    1   64    0     110.550      0.093      0.002      0.000      0.100
 H2C  C5C #23    H3C    5    1    5    0     108.023     -0.813      0.002      0.000      0.115
 H3C  C5C #23    H2C    5    1    5    0     108.023     -0.813      0.002      0.000      0.115
 H2C  C5C #23    H4C    5    1    5    0     108.000     -0.836      0.002      0.000      0.115
 H4C  C5C #23    H2C    5    1    5    0     108.000     -0.836      0.002      0.000      0.115
 H3C  C5C #23    H4C    5    1    5    0     108.489     -0.347      0.002      0.000      0.115
 H4C  C5C #23    H3C    5    1    5    0     108.489     -0.347      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5113


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   C4 #7         65 39  3 63        -7.847       0.027      0.020
 N2   N1   C4   C1 #4         65 39 63  3         7.432       0.024      0.020
 C1   N1   C4   N2 #3          3 39 63 65        -9.254       0.038      0.020
 S1   C1   N1   N1C #17       16  3 39 39         0.000       0.000      0.130
 S1   C1   N1C  N1 #2         16  3 39 39         0.000       0.000      0.130
 N1   C1   N1C  S1 #1         39  3 39 16         0.000       0.000      0.130
 N2   C2   C3   C5 #8         65 64 64  1        -0.196       0.000      0.040
 N2   C2   C5   C3 #6         65 64  1 64         0.211       0.000      0.040
 C3   C2   C5   N2 #3         64 64  1 65        -0.232       0.000      0.040
 C2   C3   C4   H1 #10        64 64 63  5         0.905       0.000      0.006
 C2   C3   H1   C4 #7         64 64  5 63        -1.101       0.000      0.006
 C4   C3   H1   C2 #5         63 64  5 64         1.086       0.000      0.006
 N1   C4   C3   C6 #9         39 63 64  1        -2.692       0.008      0.050
 N1   C4   C6   C3 #6         39 63  1 64         3.150       0.011      0.050
 C3   C4   C6   N1 #2         64 63  1 39        -3.304       0.012      0.050
 C1   N1C  N2C  C4C #19        3 39 65 63         7.847       0.027      0.020
 C1   N1C  C4C  N2C #18        3 39 63 65        -9.255       0.038      0.020
 N2C  N1C  C4C  C1 #4         65 39 63  3         7.433       0.024      0.020
 N1C  C4C  C3C  C6C #22       39 63 64  1        -2.692       0.008      0.050
 N1C  C4C  C6C  C3C #21       39 63  1 64         3.150       0.011      0.050
 C3C  C4C  C6C  N1C #17       64 63  1 39        -3.304       0.012      0.050
 N2C  C2C  C3C  C5C #23       65 64 64  1        -0.197       0.000      0.040
 N2C  C2C  C5C  C3C #21       65 64  1 64         0.211       0.000      0.040
 C3C  C2C  C5C  N2C #18       64 64  1 65        -0.233       0.000      0.040
 C4C  C3C  C2C  H1C #24       63 64 64  5        -0.905       0.000      0.006
 C4C  C3C  H1C  C2C #20       63 64  5 64         1.087       0.000      0.006
 C2C  C3C  H1C  C4C #19       64 64  5 63        -1.102       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2402


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      N1 #2      N2       16   3  39  65     1     135.381     2.713   0.000   5.500   0.000
 S1   C1 #4      N1 #2      C4       16   3  39  63     1     -34.171     1.735   0.000   5.500   0.000
 S1   C1 #4      N1C #17    N2C      16   3  39  65     1     135.380     2.713   0.000   5.500   0.000
 S1   C1 #4      N1C #17    C4C      16   3  39  63     1     -34.170     1.735   0.000   5.500   0.000
 N1   N2 #3      C2 #5      C3       39  65  64  64     0       1.603     0.005   0.000   7.000   0.000
 N1   N2 #3      C2 #5      C5       39  65  64   1     0    -178.624     0.004   0.000   7.000   0.000
 N1   C1 #4      N1C #17    N2C      39   3  39  65     1     -44.620     2.714   0.000   5.500   0.000
 N1   C1 #4      N1C #17    C4C      39   3  39  63     1     145.830     1.735   0.000   5.500   0.000
 N1   C4 #7      C3 #6      C2       39  63  64  64     0      -0.186     0.000   0.000   7.000   0.000
 N1   C4 #7      C3 #6      H1       39  63  64   5     0     178.686     0.004   0.000   7.000   0.000
 N1   C4 #7      C6 #9      H5       39  63   1   5     0    -157.444     0.000   0.000   0.000   0.000
 N1   C4 #7      C6 #9      H6       39  63   1   5     0      83.744     0.000   0.000   0.000   0.000
 N1   C4 #7      C6 #9      H7       39  63   1   5     0     -38.652     0.000   0.000   0.000   0.000
 N2   N1 #2      C1 #4      N1C      65  39   3  39     1     -44.619     2.713   0.000   5.500   0.000
 N2   N1 #2      C4 #7      C3       65  39  63  64     0       1.185     0.002   0.000   4.000   0.000
 N2   N1 #2      C4 #7      C6       65  39  63   1     0     177.901     0.005   0.000   4.000   0.000
 N2   C2 #5      C3 #6      C4       65  64  64  63     0      -0.901     0.002   0.000   7.000   0.000
 N2   C2 #5      C3 #6      H1       65  64  64   5     0    -179.757     0.000   0.000   7.000   0.000
 N2   C2 #5      C5 #8      H2       65  64   1   5     0     179.135     0.000   0.000   0.000   0.000
 N2   C2 #5      C5 #8      H3       65  64   1   5     0     -60.925     0.000   0.000   0.000   0.000
 N2   C2 #5      C5 #8      H4       65  64   1   5     0      59.209     0.000   0.000   0.000   0.000
 C1   N1 #2      N2 #3      C2        3  39  65  64     0    -173.325     0.054   0.000   4.000   0.000
 C1   N1 #2      C4 #7      C3        3  39  63  64     0     171.291     0.092   0.000   4.000   0.000
 C1   N1 #2      C4 #7      C6        3  39  63   1     0     -11.993     0.173   0.000   4.000   0.000
 C1   N1C #17    N2C #18    C2C       3  39  65  64     0    -173.325     0.054   0.000   4.000   0.000
 C1   N1C #17    C4C #19    C3C       3  39  63  64     0     171.290     0.092   0.000   4.000   0.000
 C1   N1C #17    C4C #19    C6C       3  39  63   1     0     -11.994     0.173   0.000   4.000   0.000
 C2   N2 #3      N1 #2      C4       64  65  39  63     0      -1.713     0.004   0.000   4.000   0.000
 C2   C3 #6      C4 #7      C6       64  64  63   1     0    -176.742     0.023   0.000   7.000   0.000
 C3   C2 #5      C5 #8      H2       64  64   1   5     0      -1.133     0.000   0.000   0.000   0.000
 C3   C2 #5      C5 #8      H3       64  64   1   5     0     118.807     0.000   0.000   0.000   0.000
 C3   C2 #5      C5 #8      H4       64  64   1   5     0    -121.060     0.000   0.000   0.000   0.000
 C3   C4 #7      C6 #9      H5       64  63   1   5     0      18.526     0.000   0.000   0.000   0.000
 C3   C4 #7      C6 #9      H6       64  63   1   5     0    -100.287     0.000   0.000   0.000   0.000
 C3   C4 #7      C6 #9      H7       64  63   1   5     0     137.318     0.000   0.000   0.000   0.000
 C4   N1 #2      C1 #4      N1C      63  39   3  39     1     145.829     1.735   0.000   5.500   0.000
 C4   C3 #6      C2 #5      C5       63  64  64   1     0     179.349     0.001   0.000   7.000   0.000
 C5   C2 #5      C3 #6      H1        1  64  64   5     0       0.492     0.001   0.000   7.000   0.000
 C6   C4 #7      C3 #6      H1        1  63  64   5     0       2.130     0.010   0.000   7.000   0.000
 N1C  N2C #18    C2C #20    C3C      39  65  64  64     0       1.603     0.005   0.000   7.000   0.000
 N1C  N2C #18    C2C #20    C5C      39  65  64   1     0    -178.624     0.004   0.000   7.000   0.000
 N1C  C4C #19    C3C #21    C2C      39  63  64  64     0      -0.186     0.000   0.000   7.000   0.000
 N1C  C4C #19    C3C #21    H1C      39  63  64   5     0     178.686     0.004   0.000   7.000   0.000
 N1C  C4C #19    C6C #22    H5C      39  63   1   5     0    -157.444     0.000   0.000   0.000   0.000
 N1C  C4C #19    C6C #22    H6C      39  63   1   5     0      83.744     0.000   0.000   0.000   0.000
 N1C  C4C #19    C6C #22    H7C      39  63   1   5     0     -38.651     0.000   0.000   0.000   0.000
 N2C  N1C #17    C4C #19    C3C      65  39  63  64     0       1.186     0.002   0.000   4.000   0.000
 N2C  N1C #17    C4C #19    C6C      65  39  63   1     0     177.901     0.005   0.000   4.000   0.000
 N2C  C2C #20    C3C #21    C4C      65  64  64  63     0      -0.902     0.002   0.000   7.000   0.000
 N2C  C2C #20    C3C #21    H1C      65  64  64   5     0    -179.757     0.000   0.000   7.000   0.000
 N2C  C2C #20    C5C #23    H2C      65  64   1   5     0     179.135     0.000   0.000   0.000   0.000
 N2C  C2C #20    C5C #23    H3C      65  64   1   5     0     -60.925     0.000   0.000   0.000   0.000
 N2C  C2C #20    C5C #23    H4C      65  64   1   5     0      59.209     0.000   0.000   0.000   0.000
 C4C  N1C #17    N2C #18    C2C      63  39  65  64     0      -1.714     0.004   0.000   4.000   0.000
 C4C  C3C #21    C2C #20    C5C      63  64  64   1     0     179.349     0.001   0.000   7.000   0.000
 C2C  C3C #21    C4C #19    C6C      64  64  63   1     0    -176.742     0.023   0.000   7.000   0.000
 C3C  C4C #19    C6C #22    H5C      64  63   1   5     0      18.526     0.000   0.000   0.000   0.000
 C3C  C4C #19    C6C #22    H6C      64  63   1   5     0    -100.287     0.000   0.000   0.000   0.000
 C3C  C4C #19    C6C #22    H7C      64  63   1   5     0     137.318     0.000   0.000   0.000   0.000
 C3C  C2C #20    C5C #23    H2C      64  64   1   5     0      -1.134     0.000   0.000   0.000   0.000
 C3C  C2C #20    C5C #23    H3C      64  64   1   5     0     118.807     0.000   0.000   0.000   0.000
 C3C  C2C #20    C5C #23    H4C      64  64   1   5     0    -121.060     0.000   0.000   0.000   0.000
 C6C  C4C #19    C3C #21    H1C       1  63  64   5     0       2.130     0.010   0.000   7.000   0.000
 C5C  C2C #20    C3C #21    H1C       1  64  64   5     0       0.493     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    18.5499


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    81.565    15.957    44.143   -28.185    47.813    17.794

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      S1 #1       3.859    0.013    0.538   -0.525   17.113  4.358  0.119 
 C2 #5      S1 #1       4.785   -0.110    0.051   -0.161   -2.813  4.459  0.128 
 C2 #5      C1 #4       3.480    0.105    0.490   -0.386    3.027  4.095  0.067 
 C3 #6      S1 #1       4.606   -0.122    0.084   -0.207    4.066  4.459  0.128 
 C3 #6      C1 #4       3.615    0.012    0.314   -0.301   -4.057  4.095  0.067 
 C4 #7      S1 #1       3.371    1.791    3.356   -1.565    9.174  4.459  0.128 
 C5 #8      N1 #2       3.569   -0.019    0.257   -0.276    6.983  3.961  0.070 
 C5 #8      C4 #7       3.669   -0.018    0.246   -0.263   -4.019  4.075  0.067 
 C6 #9      S1 #1       3.376    1.232    2.495   -1.263   -6.630  4.372  0.118 
 C6 #9      N2 #3       3.698   -0.059    0.143   -0.203   -8.455  3.914  0.070 
 C6 #9      C1 #4       3.191    0.357    0.909   -0.552    5.506  3.961  0.068 
 C6 #9      C2 #5       3.676   -0.020    0.241   -0.260    1.297  4.075  0.067 
 H1 #10     N1 #2       3.273   -0.008    0.104   -0.112    6.302  3.633  0.028 
 H1 #10     N2 #3       3.307   -0.021    0.076   -0.097   -7.864  3.563  0.030 
 H1 #10     C5 #8       2.998    0.075    0.259   -0.184    2.219  3.599  0.028 
 H1 #10     C6 #9       2.965    0.095    0.293   -0.198    2.230  3.599  0.028 
 H2 #11     N2 #3       3.348   -0.024    0.065   -0.089    0.000  3.563  0.030 
 H2 #11     C3 #6       2.746    0.593    0.990   -0.397    0.000  3.793  0.025 
 H2 #11     C4 #7       4.043   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H2 #11     H1 #10      2.727   -0.012    0.063   -0.075    0.000  2.970  0.022 
 H3 #12     N2 #3       2.768    0.284    0.589   -0.306    0.000  3.563  0.030 
 H3 #12     C3 #6       3.292    0.017    0.141   -0.124    0.000  3.793  0.025 
 H4 #13     N2 #3       2.757    0.300    0.614   -0.314    0.000  3.563  0.030 
 H4 #13     C3 #6       3.304    0.014    0.135   -0.121    0.000  3.793  0.025 
 H5 #14     S1 #1       4.464   -0.033    0.015   -0.048    0.000  4.159  0.038 
 H5 #14     N1 #2       3.410   -0.023    0.063   -0.086    0.000  3.633  0.028 
 H5 #14     C2 #5       4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H5 #14     C3 #6       2.747    0.591    0.986   -0.396    0.000  3.793  0.025 
 H5 #14     H1 #10      2.730   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H6 #15     S1 #1       3.137    0.549    1.022   -0.472    0.000  4.159  0.038 
 H6 #15     N1 #2       3.041    0.068    0.248   -0.181    0.000  3.633  0.028 
 H6 #15     C1 #4       3.450   -0.024    0.053   -0.077    0.000  3.633  0.027 
 H6 #15     C3 #6       3.175    0.058    0.214   -0.156    0.000  3.793  0.025 
 H7 #16     S1 #1       3.174    0.468    0.906   -0.438    0.000  4.159  0.038 
 H7 #16     N1 #2       2.781    0.334    0.655   -0.320    0.000  3.633  0.028 
 H7 #16     C1 #4       3.042    0.065    0.239   -0.174    0.000  3.633  0.027 
 H7 #16     C3 #6       3.370    0.001    0.107   -0.106    0.000  3.793  0.025 
 N1C #17    N2 #3       2.786    2.263    3.608   -1.345  -34.792  3.938  0.072 
 N1C #17    C2 #5       4.055   -0.069    0.078   -0.147    4.888  4.095  0.069 
 N1C #17    C3 #6       4.523   -0.053    0.019   -0.072   -6.106  4.095  0.069 
 N1C #17    C4 #7       3.671   -0.012    0.269   -0.281  -12.443  4.095  0.069 
 N1C #17    C6 #9       4.405   -0.052    0.018   -0.070    7.521  3.961  0.070 
 N2C #18    S1 #1       3.859    0.013    0.538   -0.525   17.113  4.358  0.119 
 N2C #18    N1 #2       2.786    2.263    3.608   -1.345  -34.792  3.938  0.072 
 N2C #18    N2 #3       3.012    0.721    1.478   -0.757   54.174  3.890  0.072 
 N2C #18    C2 #5       4.094   -0.067    0.060   -0.127   -6.105  4.055  0.068 
 N2C #18    C3 #6       4.586   -0.047    0.014   -0.060    7.594  4.055  0.068 
 N2C #18    C4 #7       3.901   -0.064    0.111   -0.175   19.696  4.055  0.068 
 C4C #19    S1 #1       3.371    1.791    3.356   -1.565    9.174  4.459  0.128 
 C4C #19    N1 #2       3.671   -0.012    0.269   -0.281  -12.443  4.095  0.069 
 C4C #19    N2 #3       3.901   -0.064    0.111   -0.175   19.696  4.055  0.068 
 C2C #20    S1 #1       4.785   -0.110    0.051   -0.161   -2.813  4.459  0.128 
 C2C #20    N1 #2       4.055   -0.069    0.078   -0.147    4.888  4.095  0.069 
 C2C #20    N2 #3       4.094   -0.067    0.060   -0.127   -6.105  4.055  0.068 
 C2C #20    C1 #4       3.480    0.105    0.490   -0.386    3.027  4.095  0.067 
 C3C #21    S1 #1       4.606   -0.122    0.084   -0.207    4.066  4.459  0.128 
 C3C #21    N1 #2       4.523   -0.053    0.019   -0.072   -6.106  4.095  0.069 
 C3C #21    N2 #3       4.586   -0.047    0.014   -0.060    7.594  4.055  0.068 
 C3C #21    C1 #4       3.615    0.012    0.314   -0.301   -4.057  4.095  0.067 
 C6C #22    S1 #1       3.376    1.232    2.495   -1.263   -6.630  4.372  0.118 
 C6C #22    N1 #2       4.405   -0.052    0.018   -0.070    7.521  3.961  0.070 
 C6C #22    C1 #4       3.191    0.357    0.909   -0.552    5.506  3.961  0.068 
 C6C #22    N2C #18     3.698   -0.059    0.143   -0.203   -8.455  3.914  0.070 
 C6C #22    C2C #20     3.676   -0.020    0.241   -0.260    1.297  4.075  0.067 
 C5C #23    N1C #17     3.569   -0.019    0.257   -0.276    6.983  3.961  0.070 
 C5C #23    C4C #19     3.669   -0.018    0.246   -0.263   -4.019  4.075  0.067 
 H1C #24    N1C #17     3.273   -0.008    0.104   -0.112    6.302  3.633  0.028 
 H1C #24    N2C #18     3.307   -0.021    0.076   -0.097   -7.864  3.563  0.030 
 H1C #24    C6C #22     2.965    0.095    0.293   -0.198    2.230  3.599  0.028 
 H1C #24    C5C #23     2.998    0.075    0.259   -0.184    2.219  3.599  0.028 
 H5C #25    S1 #1       4.464   -0.033    0.015   -0.048    0.000  4.159  0.038 
 H5C #25    N1C #17     3.410   -0.023    0.063   -0.086    0.000  3.633  0.028 
 H5C #25    C2C #20     4.049   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H5C #25    C3C #21     2.747    0.591    0.986   -0.396    0.000  3.793  0.025 
 H5C #25    H1C #24     2.730   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H6C #26    S1 #1       3.137    0.549    1.022   -0.472    0.000  4.159  0.038 
 H6C #26    C1 #4       3.450   -0.024    0.053   -0.077    0.000  3.633  0.027 
 H6C #26    N1C #17     3.041    0.068    0.248   -0.181    0.000  3.633  0.028 
 H6C #26    C3C #21     3.175    0.058    0.214   -0.156    0.000  3.793  0.025 
 H7C #27    S1 #1       3.174    0.468    0.906   -0.438    0.000  4.159  0.038 
 H7C #27    C1 #4       3.042    0.065    0.239   -0.174    0.000  3.633  0.027 
 H7C #27    N1C #17     2.781    0.334    0.655   -0.320    0.000  3.633  0.028 
 H7C #27    C3C #21     3.370    0.001    0.107   -0.106    0.000  3.793  0.025 
 H2C #28    N2C #18     3.348   -0.024    0.065   -0.089    0.000  3.563  0.030 
 H2C #28    C4C #19     4.043   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H2C #28    C3C #21     2.746    0.593    0.990   -0.397    0.000  3.793  0.025 
 H2C #28    H1C #24     2.727   -0.012    0.063   -0.075    0.000  2.970  0.022 
 H3C #29    N2C #18     2.768    0.284    0.589   -0.306    0.000  3.563  0.030 
 H3C #29    C3C #21     3.292    0.017    0.141   -0.124    0.000  3.793  0.025 
 H4C #30    N2C #18     2.757    0.300    0.614   -0.314    0.000  3.563  0.030 
 H4C #30    C3C #21     3.304    0.014    0.135   -0.121    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOJKID

 RING  1 HAS   1 SUBRINGS
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    C1 #2         1    C2 #3         4    C3 #4         4
 C4 #5         1    C5 #6         1    H1 #7         5    H2 #8         5
 H3 #9         5    H4 #10        5    H5 #11        5    H6 #12        5
 H7 #13        5    C4B #14       1    C3B #15       4    N1B #16       8
 H3B #17       5    H4B #18       5    C2B #19       4    C1B #20       1
 C5B #21       1    H1B #22       5    H2B #23       5    H5B #24       5
 H6B #25       5    H7B #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     C1 #2       CR     C2 #3       CSP    C3 #4       CSP 
 C4 #5       CR     C5 #6       CR     H1 #7       HC     H2 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HC     H6 #12      HC  
 H7 #13      HC     C4B #14     CR     C3B #15     CSP    N1B #16     NR  
 H3B #17     HC     H4B #18     HC     C2B #19     CSP    C1B #20     CR  
 C5B #21     CR     H1B #22     HC     H2B #23     HC     H5B #24     HC  
 H6B #25     HC     H7B #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.810    C1 #2      0.470    C2 #3     -0.200    C3 #4     -0.200
 C4 #5      0.470    C5 #6      0.270    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 H7 #13     0.000    C4B #14    0.470    C3B #15   -0.200    N1B #16   -0.810
 H3B #17    0.000    H4B #18    0.000    C2B #19   -0.200    C1B #20    0.470
 C5B #21    0.270    H1B #22    0.000    H2B #23    0.000    H5B #24    0.000
 H6B #25    0.000    H7B #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 H7 #13     0.000    C4B #14    0.000    C3B #15    0.000    N1B #16    0.000
 H3B #17    0.000    H4B #18    0.000    C2B #19    0.000    C1B #20    0.000
 C5B #21    0.000    H1B #22    0.000    H2B #23    0.000    H5B #24    0.000
 H6B #25    0.000    H7B #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.90851
 
 Bond Stretching          1.01662
 Angle Bending           12.69358
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.09119
 Bond Torsion
     Rotatable Bonds      0.18398
     Ring Bonds          -1.40046
     Total Torsion       -1.21648
 Nonbonded
     vdW Repulsion       47.21764
     vdW Attraction     -26.95460
     Net vdW             20.26304
 Electrostatic          -30.93944
 
     RMS gradient =  3.18E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2          8    1     0      1.473    1.451    0.022     0.170     5.084
 N1 #1      C4 #5          8    1     0      1.473    1.451    0.022     0.170     5.084
 N1 #1      C5 #6          8    1     0      1.459    1.451    0.008     0.021     5.084
 C1 #2      C2 #3          1    4     0      1.472    1.459    0.013     0.054     4.707
 C1 #2      H1 #7          1    5     0      1.097    1.093    0.004     0.006     4.766
 C1 #2      H2 #8          1    5     0      1.097    1.093    0.004     0.006     4.766
 C2 #3      C3 #4          4    4     0      1.203    1.200    0.003     0.009    15.206
 C3 #4      C4B #14        4    1     0      1.472    1.459    0.013     0.054     4.707
 C4 #5      H3 #9          1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #5      H4 #10         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #5      C3B #15        1    4     0      1.472    1.459    0.013     0.054     4.707
 C5 #6      H5 #11         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #6      H6 #12         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #6      H7 #13         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4B #14    N1B #16        1    8     0      1.473    1.451    0.022     0.170     5.084
 C4B #14    H3B #17        1    5     0      1.097    1.093    0.004     0.006     4.766
 C4B #14    H4B #18        1    5     0      1.097    1.093    0.004     0.006     4.766
 C3B #15    C2B #19        4    4     0      1.203    1.200    0.003     0.009    15.206
 N1B #16    C1B #20        8    1     0      1.473    1.451    0.022     0.170     5.084
 N1B #16    C5B #21        8    1     0      1.459    1.451    0.008     0.021     5.084
 C2B #19    C1B #20        4    1     0      1.472    1.459    0.013     0.054     4.707
 C1B #20    H1B #22        1    5     0      1.097    1.093    0.004     0.006     4.766
 C1B #20    H2B #23        1    5     0      1.097    1.093    0.004     0.006     4.766
 C5B #21    H5B #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5B #21    H6B #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5B #21    H7B #26        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.0166


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1    8    1    0     114.963    107.018      7.945      1.425      1.090
 C1   N1 #1      C5     1    8    1    0     113.033    107.018      6.015      0.828      1.090
 C4   N1 #1      C5     1    8    1    0     113.033    107.018      6.015      0.828      1.090
 N1   C1 #2      C2     8    1    4    0     114.741    111.063      3.678      0.318      1.099
 N1   C1 #2      H1     8    1    5    0     108.929    110.297     -1.368      0.027      0.653
 N1   C1 #2      H2     8    1    5    0     108.852    110.297     -1.445      0.030      0.653
 C2   C1 #2      H1     4    1    5    0     109.402    111.417     -2.015      0.056      0.615
 C2   C1 #2      H2     4    1    5    0     109.211    111.417     -2.206      0.067      0.615
 H1   C1 #2      H2     5    1    5    0     105.281    108.836     -3.555      0.146      0.516
 C1   C2 #3      C3     1    4    4    0     170.256    180.000     -9.744      0.878      0.423
 C2   C3 #4      C4B    4    4    1    0     170.256    180.000     -9.744      0.878      0.423
 N1   C4 #5      H3     8    1    5    0     108.851    110.297     -1.446      0.030      0.653
 N1   C4 #5      H4     8    1    5    0     108.929    110.297     -1.368      0.027      0.653
 N1   C4 #5      C3B    8    1    4    0     114.741    111.063      3.678      0.318      1.099
 H3   C4 #5      H4     5    1    5    0     105.281    108.836     -3.555      0.146      0.516
 H3   C4 #5      C3B    5    1    4    0     109.211    111.417     -2.206      0.067      0.615
 H4   C4 #5      C3B    5    1    4    0     109.402    111.417     -2.015      0.056      0.615
 N1   C5 #6      H5     8    1    5    0     110.454    110.297      0.157      0.000      0.653
 N1   C5 #6      H6     8    1    5    0     110.454    110.297      0.157      0.000      0.653
 N1   C5 #6      H7     8    1    5    0     113.356    110.297      3.059      0.131      0.653
 H5   C5 #6      H6     5    1    5    0     106.290    108.836     -2.546      0.075      0.516
 H5   C5 #6      H7     5    1    5    0     107.999    108.836     -0.837      0.008      0.516
 H6   C5 #6      H7     5    1    5    0     107.999    108.836     -0.837      0.008      0.516
 C3   C4B #14    N1B    4    1    8    0     114.741    111.063      3.678      0.317      1.099
 C3   C4B #14    H3B    4    1    5    0     109.211    111.417     -2.206      0.067      0.615
 C3   C4B #14    H4B    4    1    5    0     109.402    111.417     -2.015      0.056      0.615
 N1B  C4B #14    H3B    8    1    5    0     108.851    110.297     -1.446      0.030      0.653
 N1B  C4B #14    H4B    8    1    5    0     108.930    110.297     -1.367      0.027      0.653
 H3B  C4B #14    H4B    5    1    5    0     105.281    108.836     -3.555      0.146      0.516
 C4   C3B #15    C2B    1    4    4    0     170.256    180.000     -9.744      0.878      0.423
 C4B  N1B #16    C1B    1    8    1    0     114.962    107.018      7.944      1.424      1.090
 C4B  N1B #16    C5B    1    8    1    0     113.033    107.018      6.015      0.828      1.090
 C1B  N1B #16    C5B    1    8    1    0     113.033    107.018      6.015      0.828      1.090
 C3B  C2B #19    C1B    4    4    1    0     170.256    180.000     -9.744      0.878      0.423
 N1B  C1B #20    C2B    8    1    4    0     114.741    111.063      3.678      0.318      1.099
 N1B  C1B #20    H1B    8    1    5    0     108.930    110.297     -1.367      0.027      0.653
 N1B  C1B #20    H2B    8    1    5    0     108.851    110.297     -1.446      0.030      0.653
 C2B  C1B #20    H1B    4    1    5    0     109.402    111.417     -2.015      0.055      0.615
 C2B  C1B #20    H2B    4    1    5    0     109.211    111.417     -2.206      0.067      0.615
 H1B  C1B #20    H2B    5    1    5    0     105.281    108.836     -3.555      0.147      0.516
 N1B  C5B #21    H5B    8    1    5    0     110.453    110.297      0.156      0.000      0.653
 N1B  C5B #21    H6B    8    1    5    0     110.454    110.297      0.157      0.000      0.653
 N1B  C5B #21    H7B    8    1    5    0     113.355    110.297      3.058      0.131      0.653
 H5B  C5B #21    H6B    5    1    5    0     106.291    108.836     -2.545      0.075      0.516
 H5B  C5B #21    H7B    5    1    5    0     107.999    108.836     -0.837      0.008      0.516
 H6B  C5B #21    H7B    5    1    5    0     107.999    108.836     -0.837      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.6936


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     1    8    1    0     114.963      7.945      0.022      0.137      0.312
 C4   N1 #1      C1     1    8    1    0     114.963      7.945      0.022      0.137      0.312
 C1   N1 #1      C5     1    8    1    0     113.033      6.015      0.022      0.104      0.312
 C5   N1 #1      C1     1    8    1    0     113.033      6.015      0.008      0.036      0.312
 C4   N1 #1      C5     1    8    1    0     113.033      6.015      0.022      0.104      0.312
 C5   N1 #1      C4     1    8    1    0     113.033      6.015      0.008      0.036      0.312
 N1   C1 #2      C2     8    1    4    0     114.741      3.678      0.022      0.061      0.300
 C2   C1 #2      N1     4    1    8    0     114.741      3.678      0.013      0.035      0.300
 N1   C1 #2      H1     8    1    5    0     108.929     -1.368      0.022     -0.027      0.358
 H1   C1 #2      N1     5    1    8    0     108.929     -1.368      0.004      0.000      0.027
 N1   C1 #2      H2     8    1    5    0     108.852     -1.445      0.022     -0.029      0.358
 H2   C1 #2      N1     5    1    8    0     108.852     -1.445      0.004      0.000      0.027
 C2   C1 #2      H1     4    1    5    0     109.402     -2.015      0.013     -0.019      0.300
 H1   C1 #2      C2     5    1    4    0     109.402     -2.015      0.004     -0.002      0.100
 C2   C1 #2      H2     4    1    5    0     109.211     -2.206      0.013     -0.021      0.300
 H2   C1 #2      C2     5    1    4    0     109.211     -2.206      0.004     -0.002      0.100
 H1   C1 #2      H2     5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 H2   C1 #2      H1     5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 N1   C4 #5      H3     8    1    5    0     108.851     -1.446      0.022     -0.029      0.358
 H3   C4 #5      N1     5    1    8    0     108.851     -1.446      0.004      0.000      0.027
 N1   C4 #5      H4     8    1    5    0     108.929     -1.368      0.022     -0.027      0.358
 H4   C4 #5      N1     5    1    8    0     108.929     -1.368      0.004      0.000      0.027
 N1   C4 #5      C3B    8    1    4    0     114.741      3.678      0.022      0.061      0.300
 C3B  C4 #5      N1     4    1    8    0     114.741      3.678      0.013      0.035      0.300
 H3   C4 #5      H4     5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 H4   C4 #5      H3     5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 H3   C4 #5      C3B    5    1    4    0     109.211     -2.206      0.004     -0.002      0.100
 C3B  C4 #5      H3     4    1    5    0     109.211     -2.206      0.013     -0.021      0.300
 H4   C4 #5      C3B    5    1    4    0     109.402     -2.015      0.004     -0.002      0.100
 C3B  C4 #5      H4     4    1    5    0     109.402     -2.015      0.013     -0.019      0.300
 N1   C5 #6      H5     8    1    5    0     110.454      0.157      0.008      0.001      0.358
 H5   C5 #6      N1     5    1    8    0     110.454      0.157      0.003      0.000      0.027
 N1   C5 #6      H6     8    1    5    0     110.454      0.157      0.008      0.001      0.358
 H6   C5 #6      N1     5    1    8    0     110.454      0.157      0.003      0.000      0.027
 N1   C5 #6      H7     8    1    5    0     113.356      3.059      0.008      0.021      0.358
 H7   C5 #6      N1     5    1    8    0     113.356      3.059      0.002      0.000      0.027
 H5   C5 #6      H6     5    1    5    0     106.290     -2.546      0.003     -0.002      0.115
 H6   C5 #6      H5     5    1    5    0     106.290     -2.546      0.003     -0.002      0.115
 H5   C5 #6      H7     5    1    5    0     107.999     -0.837      0.003     -0.001      0.115
 H7   C5 #6      H5     5    1    5    0     107.999     -0.837      0.002     -0.001      0.115
 H6   C5 #6      H7     5    1    5    0     107.999     -0.837      0.003     -0.001      0.115
 H7   C5 #6      H6     5    1    5    0     107.999     -0.837      0.002     -0.001      0.115
 C3   C4B #14    N1B    4    1    8    0     114.741      3.678      0.013      0.035      0.300
 N1B  C4B #14    C3     8    1    4    0     114.741      3.678      0.022      0.061      0.300
 C3   C4B #14    H3B    4    1    5    0     109.211     -2.206      0.013     -0.021      0.300
 H3B  C4B #14    C3     5    1    4    0     109.211     -2.206      0.004     -0.002      0.100
 C3   C4B #14    H4B    4    1    5    0     109.402     -2.015      0.013     -0.019      0.300
 H4B  C4B #14    C3     5    1    4    0     109.402     -2.015      0.004     -0.002      0.100
 N1B  C4B #14    H3B    8    1    5    0     108.851     -1.446      0.022     -0.029      0.358
 H3B  C4B #14    N1B    5    1    8    0     108.851     -1.446      0.004      0.000      0.027
 N1B  C4B #14    H4B    8    1    5    0     108.930     -1.367      0.022     -0.027      0.358
 H4B  C4B #14    N1B    5    1    8    0     108.930     -1.367      0.004      0.000      0.027
 H3B  C4B #14    H4B    5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 H4B  C4B #14    H3B    5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 C4B  N1B #16    C1B    1    8    1    0     114.962      7.944      0.022      0.137      0.312
 C1B  N1B #16    C4B    1    8    1    0     114.962      7.944      0.022      0.137      0.312
 C4B  N1B #16    C5B    1    8    1    0     113.033      6.015      0.022      0.104      0.312
 C5B  N1B #16    C4B    1    8    1    0     113.033      6.015      0.008      0.036      0.312
 C1B  N1B #16    C5B    1    8    1    0     113.033      6.015      0.022      0.104      0.312
 C5B  N1B #16    C1B    1    8    1    0     113.033      6.015      0.008      0.036      0.312
 N1B  C1B #20    C2B    8    1    4    0     114.741      3.678      0.022      0.061      0.300
 C2B  C1B #20    N1B    4    1    8    0     114.741      3.678      0.013      0.035      0.300
 N1B  C1B #20    H1B    8    1    5    0     108.930     -1.367      0.022     -0.027      0.358
 H1B  C1B #20    N1B    5    1    8    0     108.930     -1.367      0.004      0.000      0.027
 N1B  C1B #20    H2B    8    1    5    0     108.851     -1.446      0.022     -0.029      0.358
 H2B  C1B #20    N1B    5    1    8    0     108.851     -1.446      0.004      0.000      0.027
 C2B  C1B #20    H1B    4    1    5    0     109.402     -2.015      0.013     -0.019      0.300
 H1B  C1B #20    C2B    5    1    4    0     109.402     -2.015      0.004     -0.002      0.100
 C2B  C1B #20    H2B    4    1    5    0     109.211     -2.206      0.013     -0.021      0.300
 H2B  C1B #20    C2B    5    1    4    0     109.211     -2.206      0.004     -0.002      0.100
 H1B  C1B #20    H2B    5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 H2B  C1B #20    H1B    5    1    5    0     105.281     -3.555      0.004     -0.004      0.115
 N1B  C5B #21    H5B    8    1    5    0     110.453      0.156      0.008      0.001      0.358
 H5B  C5B #21    N1B    5    1    8    0     110.453      0.156      0.003      0.000      0.027
 N1B  C5B #21    H6B    8    1    5    0     110.454      0.157      0.008      0.001      0.358
 H6B  C5B #21    N1B    5    1    8    0     110.454      0.157      0.003      0.000      0.027
 N1B  C5B #21    H7B    8    1    5    0     113.355      3.058      0.008      0.021      0.358
 H7B  C5B #21    N1B    5    1    8    0     113.355      3.058      0.002      0.000      0.027
 H5B  C5B #21    H6B    5    1    5    0     106.291     -2.545      0.003     -0.002      0.115
 H6B  C5B #21    H5B    5    1    5    0     106.291     -2.545      0.003     -0.002      0.115
 H5B  C5B #21    H7B    5    1    5    0     107.999     -0.837      0.003     -0.001      0.115
 H7B  C5B #21    H5B    5    1    5    0     107.999     -0.837      0.002     -0.001      0.115
 H6B  C5B #21    H7B    5    1    5    0     107.999     -0.837      0.003     -0.001      0.115
 H7B  C5B #21    H6B    5    1    5    0     107.999     -0.837      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0912


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C5 #6          1  8  1  1        43.296       0.000      0.000
 C1   N1   C5   C4 #5          1  8  1  1       -42.497       0.000      0.000
 C4   N1   C5   C1 #2          1  8  1  1        42.498       0.000      0.000
 C4B  N1B  C1B  C5B #21        1  8  1  1        43.295       0.000      0.000
 C4B  N1B  C5B  C1B #20        1  8  1  1       -42.497       0.000      0.000
 C1B  N1B  C5B  C4B #14        1  8  1  1        42.497       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #1      C4 #5      H3        1   8   1   5     0     169.411     0.032   0.393  -0.385   0.562
 C1   N1 #1      C4 #5      H4        1   8   1   5     0      55.112     0.059   0.393  -0.385   0.562
 C1   N1 #1      C4 #5      C3B       1   8   1   4     0     -67.893    -0.236   0.000  -0.300   0.500
 C1   N1 #1      C5 #6      H5        1   8   1   5     0    -172.264     0.018   0.393  -0.385   0.562
 C1   N1 #1      C5 #6      H6        1   8   1   5     0     -54.966     0.061   0.393  -0.385   0.562
 C1   N1 #1      C5 #6      H7        1   8   1   5     0      66.386    -0.032   0.393  -0.385   0.562
 C2   C1 #2      N1 #1      C4        4   1   8   1     0      67.893    -0.236   0.000  -0.300   0.500
 C2   C1 #2      N1 #1      C5        4   1   8   1     0     -63.933    -0.237   0.000  -0.300   0.500
 C3   C4B #14    N1B #16    C1B       4   1   8   1     0      67.894    -0.236   0.000  -0.300   0.500
 C3   C4B #14    N1B #16    C5B       4   1   8   1     0     -63.933    -0.237   0.000  -0.300   0.500
 C4   N1 #1      C1 #2      H1        1   8   1   5     0     -55.111     0.059   0.393  -0.385   0.562
 C4   N1 #1      C1 #2      H2        1   8   1   5     0    -169.411     0.032   0.393  -0.385   0.562
 C4   N1 #1      C5 #6      H5        1   8   1   5     0      54.966     0.061   0.393  -0.385   0.562
 C4   N1 #1      C5 #6      H6        1   8   1   5     0     172.264     0.018   0.393  -0.385   0.562
 C4   N1 #1      C5 #6      H7        1   8   1   5     0     -66.385    -0.032   0.393  -0.385   0.562
 C5   N1 #1      C1 #2      H1        1   8   1   5     0     173.062     0.014   0.393  -0.385   0.562
 C5   N1 #1      C1 #2      H2        1   8   1   5     0      58.762     0.018   0.393  -0.385   0.562
 C5   N1 #1      C4 #5      H3        1   8   1   5     0     -58.762     0.018   0.393  -0.385   0.562
 C5   N1 #1      C4 #5      H4        1   8   1   5     0    -173.062     0.014   0.393  -0.385   0.562
 C5   N1 #1      C4 #5      C3B       1   8   1   4     0      63.933    -0.237   0.000  -0.300   0.500
 C4B  N1B #16    C1B #20    C2B       1   8   1   4     0     -67.894    -0.236   0.000  -0.300   0.500
 C4B  N1B #16    C1B #20    H1B       1   8   1   5     0      55.112     0.059   0.393  -0.385   0.562
 C4B  N1B #16    C1B #20    H2B       1   8   1   5     0     169.411     0.032   0.393  -0.385   0.562
 C4B  N1B #16    C5B #21    H5B       1   8   1   5     0     -54.965     0.061   0.393  -0.385   0.562
 C4B  N1B #16    C5B #21    H6B       1   8   1   5     0    -172.263     0.018   0.393  -0.385   0.562
 C4B  N1B #16    C5B #21    H7B       1   8   1   5     0      66.386    -0.032   0.393  -0.385   0.562
 H3B  C4B #14    N1B #16    C1B       5   1   8   1     0    -169.412     0.032   0.393  -0.385   0.562
 H3B  C4B #14    N1B #16    C5B       5   1   8   1     0      58.762     0.018   0.393  -0.385   0.562
 H4B  C4B #14    N1B #16    C1B       5   1   8   1     0     -55.112     0.059   0.393  -0.385   0.562
 H4B  C4B #14    N1B #16    C5B       5   1   8   1     0     173.062     0.014   0.393  -0.385   0.562
 C2B  C1B #20    N1B #16    C5B       4   1   8   1     0      63.933    -0.237   0.000  -0.300   0.500
 C1B  N1B #16    C5B #21    H5B       1   8   1   5     0     172.264     0.018   0.393  -0.385   0.562
 C1B  N1B #16    C5B #21    H6B       1   8   1   5     0      54.966     0.061   0.393  -0.385   0.562
 C1B  N1B #16    C5B #21    H7B       1   8   1   5     0     -66.385    -0.032   0.393  -0.385   0.562
 C5B  N1B #16    C1B #20    H1B       1   8   1   5     0    -173.062     0.014   0.393  -0.385   0.562
 C5B  N1B #16    C1B #20    H2B       1   8   1   5     0     -58.762     0.018   0.393  -0.385   0.562

   TOTAL TORSION STRAIN ENERGY =    -1.2165


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -10.492    20.263    47.218   -26.955   -30.939     0.184

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       3.477    0.111    0.513   -0.402   11.440  4.093  0.070 
 C4 #5      C2 #3       3.094    0.818    1.586   -0.768   -7.446  4.053  0.067 
 C4 #5      C3 #4       3.809   -0.054    0.146   -0.200   -8.088  4.053  0.067 
 C5 #6      C2 #3       3.014    1.160    2.069   -0.909   -4.389  4.053  0.067 
 C5 #6      C3 #4       3.784   -0.051    0.159   -0.209   -4.677  4.053  0.067 
 H1 #7      C3 #4       3.201    0.038    0.182   -0.144    0.000  3.763  0.025 
 H1 #7      C4 #5       2.698    0.439    0.802   -0.362    0.000  3.599  0.028 
 H1 #7      C5 #6       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H2 #8      C3 #4       3.257    0.020    0.149   -0.128    0.000  3.763  0.025 
 H2 #8      C4 #5       3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H2 #8      C5 #6       2.681    0.478    0.856   -0.378    0.000  3.599  0.028 
 H3 #9      C1 #2       3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H3 #9      C5 #6       2.681    0.478    0.856   -0.378    0.000  3.599  0.028 
 H4 #10     C1 #2       2.698    0.439    0.802   -0.362    0.000  3.599  0.028 
 H4 #10     C2 #3       3.426   -0.011    0.081   -0.092    0.000  3.763  0.025 
 H4 #10     C5 #6       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H4 #10     H1 #7       2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H5 #11     C1 #2       3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H5 #11     C4 #5       2.672    0.498    0.884   -0.386    0.000  3.599  0.028 
 H5 #11     H3 #9       2.439    0.078    0.234   -0.155    0.000  2.970  0.022 
 H6 #12     C1 #2       2.672    0.498    0.884   -0.386    0.000  3.599  0.028 
 H6 #12     C2 #3       3.331    0.003    0.114   -0.111    0.000  3.763  0.025 
 H6 #12     C4 #5       3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H6 #12     H2 #8       2.439    0.078    0.234   -0.155    0.000  2.970  0.022 
 H7 #13     C1 #2       2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 H7 #13     C2 #3       2.801    0.430    0.769   -0.339    0.000  3.763  0.025 
 H7 #13     C3 #4       3.240    0.025    0.158   -0.133    0.000  3.763  0.025 
 H7 #13     C4 #5       2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 C4B #14    C1 #2       4.104   -0.064    0.040   -0.103   13.244  3.938  0.068 
 C3B #15    C1 #2       3.094    0.818    1.586   -0.768   -7.446  4.053  0.067 
 C3B #15    C2 #3       2.982    1.807    2.962   -1.155    4.381  4.154  0.068 
 C3B #15    C3 #4       3.216    0.680    1.393   -0.713    4.068  4.154  0.068 
 C3B #15    C5 #6       3.014    1.160    2.069   -0.909   -4.389  4.053  0.067 
 C3B #15    H1 #7       3.426   -0.011    0.081   -0.092    0.000  3.763  0.025 
 C3B #15    H5 #11      3.331    0.003    0.114   -0.111    0.000  3.763  0.025 
 C3B #15    H7 #13      2.801    0.430    0.769   -0.339    0.000  3.763  0.025 
 C3B #15    C4B #14     3.809   -0.054    0.146   -0.200   -8.088  4.053  0.067 
 N1B #16    C2 #3       3.477    0.111    0.513   -0.402   11.440  4.093  0.070 
 N1B #16    C3B #15     3.477    0.111    0.513   -0.402   11.440  4.093  0.070 
 H3B #17    C2 #3       3.257    0.020    0.149   -0.128    0.000  3.763  0.025 
 H4B #18    C2 #3       3.201    0.038    0.182   -0.144    0.000  3.763  0.025 
 C2B #19    N1 #1       3.477    0.111    0.513   -0.402   11.440  4.093  0.070 
 C2B #19    C1 #2       3.809   -0.054    0.146   -0.200   -8.088  4.053  0.067 
 C2B #19    C2 #3       3.216    0.680    1.393   -0.713    4.068  4.154  0.068 
 C2B #19    C3 #4       2.982    1.807    2.962   -1.155    4.381  4.154  0.068 
 C2B #19    C5 #6       3.784   -0.051    0.159   -0.209   -4.677  4.053  0.067 
 C2B #19    H3 #9       3.257    0.020    0.149   -0.128    0.000  3.763  0.025 
 C2B #19    H4 #10      3.201    0.038    0.182   -0.144    0.000  3.763  0.025 
 C2B #19    H7 #13      3.240    0.025    0.158   -0.133    0.000  3.763  0.025 
 C2B #19    C4B #14     3.094    0.818    1.586   -0.768   -7.446  4.053  0.067 
 C2B #19    H4B #18     3.426   -0.011    0.081   -0.092    0.000  3.763  0.025 
 C1B #20    C2 #3       3.809   -0.054    0.146   -0.200   -8.088  4.053  0.067 
 C1B #20    C3 #4       3.094    0.818    1.586   -0.768   -7.446  4.053  0.067 
 C1B #20    C4 #5       4.104   -0.064    0.040   -0.103   13.244  3.938  0.068 
 C1B #20    H3B #17     3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 C1B #20    H4B #18     2.698    0.439    0.802   -0.362    0.000  3.599  0.028 
 C5B #21    C2 #3       3.784   -0.051    0.159   -0.209   -4.677  4.053  0.067 
 C5B #21    C3 #4       3.014    1.160    2.069   -0.909   -4.389  4.053  0.067 
 C5B #21    C3B #15     3.784   -0.051    0.159   -0.209   -4.677  4.053  0.067 
 C5B #21    H3B #17     2.681    0.478    0.856   -0.378    0.000  3.599  0.028 
 C5B #21    H4B #18     3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 C5B #21    C2B #19     3.014    1.160    2.069   -0.909   -4.389  4.053  0.067 
 H1B #22    C3 #4       3.426   -0.011    0.081   -0.092    0.000  3.763  0.025 
 H1B #22    C4B #14     2.698    0.439    0.802   -0.362    0.000  3.599  0.028 
 H1B #22    C3B #15     3.201    0.038    0.182   -0.144    0.000  3.763  0.025 
 H1B #22    H4B #18     2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H1B #22    C5B #21     3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H2B #23    C4B #14     3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H2B #23    C3B #15     3.257    0.020    0.149   -0.128    0.000  3.763  0.025 
 H2B #23    C5B #21     2.681    0.478    0.856   -0.378    0.000  3.599  0.028 
 H5B #24    C3 #4       3.331    0.003    0.114   -0.111    0.000  3.763  0.025 
 H5B #24    C4B #14     2.672    0.498    0.884   -0.386    0.000  3.599  0.028 
 H5B #24    H3B #17     2.439    0.078    0.234   -0.155    0.000  2.970  0.022 
 H5B #24    C1B #20     3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H6B #25    C4B #14     3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H6B #25    C2B #19     3.331    0.003    0.114   -0.111    0.000  3.763  0.025 
 H6B #25    C1B #20     2.672    0.498    0.884   -0.386    0.000  3.599  0.028 
 H6B #25    H2B #23     2.439    0.078    0.234   -0.155    0.000  2.970  0.022 
 H7B #26    C2 #3       3.240    0.025    0.158   -0.133    0.000  3.763  0.025 
 H7B #26    C3 #4       2.801    0.430    0.769   -0.339    0.000  3.763  0.025 
 H7B #26    C4B #14     2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 H7B #26    C3B #15     3.240    0.025    0.158   -0.133    0.000  3.763  0.025 
 H7B #26    C2B #19     2.801    0.430    0.769   -0.339    0.000  3.763  0.025 
 H7B #26    C1B #20     2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOJZOY

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         1    C2 #3         3    O1 #4         7
 N2 #5        10    C3 #6         1    C4 #7         3    O2 #8         7
 C5 #9         2    N3 #10       46    O3 #11        7    C6 #12        2
 N4 #13       40    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18       28    H6 #19       28    H2G #20       5
 H4G #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CR     C2 #3       CONN   O1 #4       O=CN
 N2 #5       NC=O   C3 #6       CR     C4 #7       C=ON   O2 #8       O=CN
 C5 #9       C=C    N3 #10      N=O    O3 #11      O=N    C6 #12      C=C 
 N4 #13      NC=C   H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HNCC   H6 #19      HNCC   H2G #20     HC  
 H4G #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.469    C1 #2      0.300    C2 #3      0.690    O1 #4     -0.570
 N2 #5     -0.420    C3 #6      0.300    C4 #7      0.616    O2 #8     -0.570
 C5 #9      0.308    N3 #10    -0.132    O3 #11    -0.162    C6 #12     0.209
 N4 #13    -0.900    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.400    H6 #19     0.400    H2G #20    0.000
 H4G #21    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 N2 #5      0.000    C3 #6      0.000    C4 #7      0.000    O2 #8      0.000
 C5 #9      0.000    N3 #10     0.000    O3 #11     0.000    C6 #12     0.000
 N4 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H2G #20    0.000
 H4G #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -31.79265
 
 Bond Stretching          2.60110
 Angle Bending            6.59791
 Out-of-Plane Bending    -1.25655
 Stretch-Bend            -0.37541
 Bond Torsion
     Rotatable Bonds      2.08635
     Ring Bonds          -0.08752
     Total Torsion        1.99883
 Nonbonded
     vdW Repulsion       53.89492
     vdW Attraction     -25.60538
     Net vdW             28.28953
 Electrostatic          -69.64807
 
     RMS gradient =  1.53E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    1     0      1.463    1.436    0.027     0.227     4.664
 N1 #1      C2 #3         10    3     0      1.394    1.369    0.025     0.250     5.829
 N1 #1      C6 #12        10    2     0      1.395    1.362    0.033     0.463     6.329
 C1 #2      H1 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #2      H2 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #2      H2G #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #3      O1 #4          3    7     0      1.232    1.222    0.010     0.096    12.950
 C2 #3      N2 #5          3   10     0      1.384    1.369    0.015     0.096     5.829
 N2 #5      C3 #6         10    1     0      1.452    1.436    0.016     0.084     4.664
 N2 #5      C4 #7         10    3     0      1.383    1.369    0.014     0.079     5.829
 C3 #6      H3 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H4 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H4G #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      O2 #8          3    7     0      1.233    1.222    0.011     0.109    12.950
 C4 #7      C5 #9          3    2     1      1.493    1.468    0.025     0.198     4.565
 C5 #9      N3 #10         2   46     0      1.341    1.325    0.016     0.130     7.466
 C5 #9      C6 #12         2    2     0      1.359    1.333    0.026     0.431     9.505
 N3 #10     O3 #11        46    7     0      1.238    1.235    0.003     0.006     9.329
 C6 #12     N4 #13         2   40     0      1.402    1.370    0.032     0.414     6.110
 N4 #13     H5 #18        40   28     0      1.023    1.018    0.005     0.012     6.576
 N4 #13     H6 #19        40   28     0      1.016    1.018   -0.002     0.002     6.576

      TOTAL BOND STRAIN ENERGY =     2.6011


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   10    3    0     116.961    119.600     -2.639      0.128      0.821
 C1   N1 #1      C6     1   10    2    0     119.260    118.916      0.344      0.003      1.004
 C2   N1 #1      C6     3   10    2    0     123.769    120.703      3.066      0.202      1.000
 N1   C1 #2      H1    10    1    5    0     112.443    107.646      4.797      0.361      0.740
 N1   C1 #2      H2    10    1    5    0     108.927    107.646      1.281      0.026      0.740
 N1   C1 #2      H2G   10    1    5    0     109.751    107.646      2.105      0.071      0.740
 H1   C1 #2      H2     5    1    5    0     108.040    108.836     -0.796      0.007      0.516
 H1   C1 #2      H2G    5    1    5    0     107.508    108.836     -1.328      0.020      0.516
 H2   C1 #2      H2G    5    1    5    0     110.145    108.836      1.309      0.019      0.516
 N1   C2 #3      O1    10    3    7    0     122.329    127.152     -4.823      0.478      0.907
 N1   C2 #3      N2    10    3   10    0     116.172    114.923      1.249      0.055      1.612
 O1   C2 #3      N2     7    3   10    0     121.496    127.152     -5.656      0.661      0.907
 C2   N2 #5      C3     3   10    1    0     117.575    119.600     -2.025      0.075      0.821
 C2   N2 #5      C4     3   10    3    0     123.817    120.274      3.543      0.190      0.709
 C3   N2 #5      C4     1   10    3    0     117.775    119.600     -1.825      0.061      0.821
 N2   C3 #6      H3    10    1    5    0     111.137    107.646      3.491      0.193      0.740
 N2   C3 #6      H4    10    1    5    0     110.792    107.646      3.146      0.157      0.740
 N2   C3 #6      H4G   10    1    5    0     108.370    107.646      0.724      0.008      0.740
 H3   C3 #6      H4     5    1    5    0     108.598    108.836     -0.238      0.001      0.516
 H3   C3 #6      H4G    5    1    5    0     109.002    108.836      0.166      0.000      0.516
 H4   C3 #6      H4G    5    1    5    0     108.898    108.836      0.062      0.000      0.516
 N2   C4 #7      O2    10    3    7    0     122.281    127.152     -4.871      0.488      0.907
 N2   C4 #7      C5    10    3    2    1     116.211    111.721      4.490      0.446      1.042
 O2   C4 #7      C5     7    3    2    1     121.509    122.623     -1.114      0.026      0.936
 C4   C5 #9      N3     3    2   46    1     115.420    114.841      0.579      0.008      1.066
 C4   C5 #9      C6     3    2    2    1     119.504    111.297      8.207      0.759      0.545
 N3   C5 #9      C6    46    2    2    0     125.039    121.534      3.505      0.264      1.005
 C5   N3 #10     O3     2   46    7    0     114.909    112.709      2.200      0.156      1.489
 N1   C6 #12     C5    10    2    2    0     119.244    120.828     -1.584      0.056      1.003
 N1   C6 #12     N4    10    2   40    0     118.585    126.034     -7.449      1.264      0.988
 C5   C6 #12     N4     2    2   40    0     122.167    126.830     -4.663      0.380      0.773
 C6   N4 #13     H5     2   40   28    0     112.163    111.053      1.110      0.021      0.767
 C6   N4 #13     H6     2   40   28    0     111.923    111.053      0.870      0.013      0.767
 H5   N4 #13     H6    28   40   28    0     109.647    109.160      0.487      0.003      0.560

     TOTAL ANGLE STRAIN ENERGY =     6.5979


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C2     1   10    3    0     116.961     -2.639      0.027      0.004     -0.021
 C2   N1 #1      C1     3   10    1    0     116.961     -2.639      0.025     -0.056      0.340
 C1   N1 #1      C6     1   10    2    0     119.260      0.344      0.027      0.007      0.300
 C6   N1 #1      C1     2   10    1    0     119.260      0.344      0.033      0.009      0.300
 C2   N1 #1      C6     3   10    2    0     123.769      3.066      0.025      0.058      0.300
 C6   N1 #1      C2     2   10    3    0     123.769      3.066      0.033      0.076      0.300
 N1   C1 #2      H1    10    1    5    0     112.443      4.797      0.027      0.084      0.261
 H1   C1 #2      N1     5    1   10    0     112.443      4.797      0.000      0.000      0.043
 N1   C1 #2      H2    10    1    5    0     108.927      1.281      0.027      0.022      0.261
 H2   C1 #2      N1     5    1   10    0     108.927      1.281      0.002      0.000      0.043
 N1   C1 #2      H2G   10    1    5    0     109.751      2.105      0.027      0.037      0.261
 H2G  C1 #2      N1     5    1   10    0     109.751      2.105      0.002      0.000      0.043
 H1   C1 #2      H2     5    1    5    0     108.040     -0.796      0.000      0.000      0.115
 H2   C1 #2      H1     5    1    5    0     108.040     -0.796      0.002      0.000      0.115
 H1   C1 #2      H2G    5    1    5    0     107.508     -1.328      0.000      0.000      0.115
 H2G  C1 #2      H1     5    1    5    0     107.508     -1.328      0.002     -0.001      0.115
 H2   C1 #2      H2G    5    1    5    0     110.145      1.309      0.002      0.001      0.115
 H2G  C1 #2      H2     5    1    5    0     110.145      1.309      0.002      0.001      0.115
 N1   C2 #3      O1    10    3    7    0     122.329     -4.823      0.025     -0.107      0.353
 O1   C2 #3      N1     7    3   10    0     122.329     -4.823      0.010     -0.096      0.771
 N1   C2 #3      N2    10    3   10    0     116.172      1.249      0.025      0.082      1.050
 N2   C2 #3      N1    10    3   10    0     116.172      1.249      0.015      0.051      1.050
 O1   C2 #3      N2     7    3   10    0     121.496     -5.656      0.010     -0.112      0.771
 N2   C2 #3      O1    10    3    7    0     121.496     -5.656      0.015     -0.077      0.353
 C2   N2 #5      C3     3   10    1    0     117.575     -2.025      0.015     -0.027      0.340
 C3   N2 #5      C2     1   10    3    0     117.575     -2.025      0.016      0.002     -0.021
 C2   N2 #5      C4     3   10    3    0     123.817      3.543      0.015     -0.030     -0.219
 C4   N2 #5      C2     3   10    3    0     123.817      3.543      0.014     -0.027     -0.219
 C3   N2 #5      C4     1   10    3    0     117.775     -1.825      0.016      0.002     -0.021
 C4   N2 #5      C3     3   10    1    0     117.775     -1.825      0.014     -0.022      0.340
 N2   C3 #6      H3    10    1    5    0     111.137      3.491      0.016      0.037      0.261
 H3   C3 #6      N2     5    1   10    0     111.137      3.491      0.001      0.000      0.043
 N2   C3 #6      H4    10    1    5    0     110.792      3.146      0.016      0.033      0.261
 H4   C3 #6      N2     5    1   10    0     110.792      3.146      0.001      0.000      0.043
 N2   C3 #6      H4G   10    1    5    0     108.370      0.724      0.016      0.008      0.261
 H4G  C3 #6      N2     5    1   10    0     108.370      0.724      0.002      0.000      0.043
 H3   C3 #6      H4     5    1    5    0     108.598     -0.238      0.001      0.000      0.115
 H4   C3 #6      H3     5    1    5    0     108.598     -0.238      0.001      0.000      0.115
 H3   C3 #6      H4G    5    1    5    0     109.002      0.166      0.001      0.000      0.115
 H4G  C3 #6      H3     5    1    5    0     109.002      0.166      0.002      0.000      0.115
 H4   C3 #6      H4G    5    1    5    0     108.898      0.062      0.001      0.000      0.115
 H4G  C3 #6      H4     5    1    5    0     108.898      0.062      0.002      0.000      0.115
 N2   C4 #7      O2    10    3    7    0     122.281     -4.871      0.014     -0.060      0.353
 O2   C4 #7      N2     7    3   10    0     122.281     -4.871      0.011     -0.103      0.771
 N2   C4 #7      C5    10    3    2    1     116.211      4.490      0.014      0.094      0.600
 C5   C4 #7      N2     2    3   10    1     116.211      4.490      0.025      0.085      0.298
 O2   C4 #7      C5     7    3    2    1     121.509     -1.114      0.011     -0.024      0.794
 C5   C4 #7      O2     2    3    7    1     121.509     -1.114      0.025     -0.015      0.214
 C4   C5 #9      N3     3    2   46    1     115.420      0.579      0.025      0.011      0.300
 N3   C5 #9      C4    46    2    3    1     115.420      0.579      0.016      0.007      0.300
 C4   C5 #9      C6     3    2    2    2     119.504      8.207      0.025      0.058      0.112
 C6   C5 #9      C4     2    2    3    2     119.504      8.207      0.026      0.082      0.155
 N3   C5 #9      C6    46    2    2    0     125.039      3.505      0.016      0.042      0.300
 C6   C5 #9      N3     2    2   46    0     125.039      3.505      0.026      0.068      0.300
 C5   N3 #10     O3     2   46    7    0     114.909      2.200      0.016      0.026      0.300
 O3   N3 #10     C5     7   46    2    0     114.909      2.200      0.003      0.005      0.300
 N1   C6 #12     C5    10    2    2    0     119.244     -1.584      0.033     -0.039      0.300
 C5   C6 #12     N1     2    2   10    0     119.244     -1.584      0.026     -0.031      0.300
 N1   C6 #12     N4    10    2   40    0     118.585     -7.449      0.033     -0.185      0.300
 N4   C6 #12     N1    40    2   10    0     118.585     -7.449      0.032     -0.178      0.300
 C5   C6 #12     N4     2    2   40    0     122.167     -4.663      0.026     -0.087      0.289
 N4   C6 #12     C5    40    2    2    0     122.167     -4.663      0.032     -0.145      0.390
 C6   N4 #13     H5     2   40   28    0     112.163      1.110      0.032      0.030      0.342
 H5   N4 #13     C6    28   40    2    0     112.163      1.110      0.005      0.002      0.156
 C6   N4 #13     H6     2   40   28    0     111.923      0.870      0.032      0.024      0.342
 H6   N4 #13     C6    28   40    2    0     111.923      0.870     -0.002     -0.001      0.156
 H5   N4 #13     H6    28   40   28    0     109.647      0.487      0.005      0.001      0.094
 H6   N4 #13     H5    28   40   28    0     109.647      0.487     -0.002      0.000      0.094

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3754


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   C6 #12         1 10  3  2         1.024       0.000     -0.020
 C1   N1   C6   C2 #3          1 10  2  3        -1.047       0.000     -0.020
 C2   N1   C6   C1 #2          3 10  2  1         1.098      -0.001     -0.020
 N1   C2   O1   N2 #5         10  3  7 10         0.541       0.001      0.113
 N1   C2   N2   O1 #4         10  3 10  7        -0.509       0.001      0.113
 O1   C2   N2   N1 #1          7  3 10 10         0.536       0.001      0.113
 C2   N2   C3   C4 #7          3 10  1  3         8.871      -0.034     -0.020
 C2   N2   C4   C3 #6          3 10  3  1        -9.469      -0.039     -0.020
 C3   N2   C4   C2 #3          1 10  3  3         8.887      -0.035     -0.020
 N2   C4   O2   C5 #9         10  3  7  2        -0.086       0.000      0.116
 N2   C4   C5   O2 #8         10  3  2  7         0.081       0.000      0.116
 O2   C4   C5   N2 #5          7  3  2 10        -0.085       0.000      0.116
 C4   C5   N3   C6 #12         3  2 46  2         1.848       0.001      0.020
 C4   C5   C6   N3 #10         3  2  2 46        -1.917       0.002      0.020
 N3   C5   C6   C4 #7         46  2  2  3         2.038       0.002      0.020
 N1   C6   C5   N4 #13        10  2  2 40         0.671       0.000      0.020
 N1   C6   N4   C5 #9         10  2 40  2        -0.667       0.000      0.020
 C5   C6   N4   N1 #1          2  2 40 10         0.692       0.000      0.020
 C6   N4   H5   H6 #19         2 40 28 28       -50.491      -0.391     -0.007
 C6   N4   H6   H5 #18         2 40 28 28        50.373      -0.389     -0.007
 H5   N4   H6   C6 #12        28 40 28  2       -49.349      -0.374     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.2565


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #3      N2 #5      C3       10   3  10   1     0     178.143     0.006   0.000   6.000   0.000
 N1   C2 #3      N2 #5      C4       10   3  10   3     0       8.839     0.142   0.000   6.000   0.000
 N1   C6 #12     C5 #9      C4       10   2   2   3     0      -1.086     0.004   0.000  12.000   0.000
 N1   C6 #12     C5 #9      N3       10   2   2  46     0    -178.744     0.006   0.000  12.000   0.000
 N1   C6 #12     N4 #13     H5       10   2  40  28     0    -167.913     0.162   0.000   3.700   0.000
 N1   C6 #12     N4 #13     H6       10   2  40  28     0     -44.183     1.797   0.000   3.700   0.000
 C1   N1 #1      C2 #3      O1        1  10   3   7     0       1.504    -0.461  -0.319   6.294  -0.147
 C1   N1 #1      C2 #3      N2        1  10   3  10     0    -177.893     0.008   0.000   6.000   0.000
 C1   N1 #1      C6 #12     C5        1  10   2   2     0     174.335     0.058   0.000   6.000   0.000
 C1   N1 #1      C6 #12     N4        1  10   2  40     0      -4.900     0.044   0.000   6.000   0.000
 C2   N1 #1      C1 #2      H1        3  10   1   5     0       9.018    -2.033  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H2        3  10   1   5     0    -110.707     0.534  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H2G       3  10   1   5     0     128.632     0.457  -2.099   1.363   0.021
 C2   N1 #1      C6 #12     C5        3  10   2   2     0      -4.406     0.035   0.000   6.000   0.000
 C2   N1 #1      C6 #12     N4        3  10   2  40     0     176.359     0.024   0.000   6.000   0.000
 C2   N2 #5      C3 #6      H3        3  10   1   5     0     158.275     0.118  -2.099   1.363   0.021
 C2   N2 #5      C3 #6      H4        3  10   1   5     0      37.441    -1.373  -2.099   1.363   0.021
 C2   N2 #5      C3 #6      H4G       3  10   1   5     0     -81.974     0.147  -2.099   1.363   0.021
 C2   N2 #5      C4 #7      O2        3  10   3   7     0     166.238    -0.040   0.776  -0.585  -0.145
 C2   N2 #5      C4 #7      C5        3  10   3   2     2     -13.858     0.344   0.000   6.000   0.000
 O1   C2 #3      N1 #1      C6        7   3  10   2     0    -179.728     0.000   0.000   6.000   0.000
 O1   C2 #3      N2 #5      C3        7   3  10   1     0      -1.260    -0.463  -0.319   6.294  -0.147
 O1   C2 #3      N2 #5      C4        7   3  10   3     0    -170.564    -0.019   0.776  -0.585  -0.145
 N2   C2 #3      N1 #1      C6       10   3  10   2     0       0.875     0.001   0.000   6.000   0.000
 N2   C4 #7      C5 #9      N3       10   3   2  46     1    -172.458     0.043   0.000   2.500   0.000
 N2   C4 #7      C5 #9      C6       10   3   2   2     1       9.665     0.495   0.095   1.583   0.380
 C3   N2 #5      C4 #7      O2        1  10   3   7     0      -3.046    -0.447  -0.319   6.294  -0.147
 C3   N2 #5      C4 #7      C5        1  10   3   2     2     176.858     0.018   0.000   6.000   0.000
 C4   N2 #5      C3 #6      H3        3  10   1   5     0     -31.761    -1.555  -2.099   1.363   0.021
 C4   N2 #5      C3 #6      H4        3  10   1   5     0    -152.596     0.180  -2.099   1.363   0.021
 C4   N2 #5      C3 #6      H4G       3  10   1   5     0      87.989     0.284  -2.099   1.363   0.021
 C4   C5 #9      N3 #10     O3        3   2  46   7     2     128.843     1.092   0.000   1.800   0.000
 C4   C5 #9      C6 #12     N4        3   2   2  40     0     178.121     0.013   0.000  12.000   0.000
 O2   C4 #7      C5 #9      N3        7   3   2  46     1       7.447     0.042   0.000   2.500   0.000
 O2   C4 #7      C5 #9      C6        7   3   2   2     1    -170.430     0.057   0.362   1.978   0.000
 C5   C6 #12     N4 #13     H5        2   2  40  28     0      12.875    -0.286   0.000   3.756  -0.530
 C5   C6 #12     N4 #13     H6        2   2  40  28     0     136.605     1.337   0.000   3.756  -0.530
 N3   C5 #9      C6 #12     N4       46   2   2  40     0       0.463     0.001   0.000  12.000   0.000
 O3   N3 #10     C5 #9      C6        7  46   2   2     0     -53.414     1.161   0.000   1.800   0.000
 C6   N1 #1      C1 #2      H1        2  10   1   5     0    -169.808     0.021   0.000   0.000   0.300
 C6   N1 #1      C1 #2      H2        2  10   1   5     0      70.467     0.022   0.000   0.000   0.300
 C6   N1 #1      C1 #2      H2G       2  10   1   5     0     -50.194     0.019   0.000   0.000   0.300

   TOTAL TORSION STRAIN ENERGY =     1.9988


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -39.272    28.290    53.895   -25.605   -69.648     2.086

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C1 #2       2.729    1.497    2.531   -1.034  -15.330  3.747  0.067 
 N2 #5      C1 #2       3.688   -0.058    0.148   -0.206   -8.401  3.914  0.070 
 C3 #6      N1 #1       3.685   -0.057    0.150   -0.207   -9.388  3.914  0.070 
 C3 #6      O1 #4       2.711    1.621    2.701   -1.079  -15.432  3.747  0.067 
 C4 #7      N1 #1       2.777    2.275    3.606   -1.331  -25.442  3.938  0.070 
 C4 #7      C1 #2       4.235   -0.059    0.029   -0.087   14.317  3.961  0.068 
 C4 #7      O1 #4       3.554   -0.054    0.141   -0.195  -24.246  3.776  0.066 
 O2 #8      N1 #1       4.002   -0.059    0.027   -0.086   21.912  3.717  0.070 
 O2 #8      C2 #3       3.556   -0.054    0.140   -0.194  -27.164  3.776  0.066 
 O2 #8      C3 #6       2.730    1.493    2.526   -1.033  -15.327  3.747  0.067 
 C5 #9      C1 #2       3.707   -0.029    0.218   -0.247    6.136  4.075  0.067 
 C5 #9      C2 #3       2.835    2.662    4.098   -1.436   18.369  4.095  0.067 
 C5 #9      O1 #4       4.067   -0.058    0.037   -0.095  -14.179  3.916  0.061 
 C5 #9      C3 #6       3.778   -0.046    0.172   -0.218    6.021  4.075  0.067 
 N3 #10     N1 #1       3.641   -0.022    0.253   -0.275    4.185  4.032  0.071 
 N3 #10     C2 #3       4.172   -0.068    0.051   -0.119   -7.174  4.073  0.069 
 N3 #10     N2 #5       3.628   -0.018    0.263   -0.281    3.760  4.032  0.071 
 N3 #10     O2 #8       2.722    2.274    3.560   -1.286    6.771  3.889  0.064 
 O3 #11     N1 #1       4.146   -0.051    0.017   -0.068    6.006  3.717  0.070 
 O3 #11     C4 #7       3.353    0.002    0.287   -0.285   -7.289  3.776  0.066 
 O3 #11     O2 #8       3.728   -0.067    0.033   -0.099    8.105  3.493  0.076 
 C6 #12     O1 #4       3.584   -0.032    0.185   -0.217   -8.165  3.916  0.061 
 C6 #12     N2 #5       2.781    2.978    4.524   -1.546   -7.723  4.055  0.068 
 C6 #12     C3 #6       4.233   -0.063    0.041   -0.104    4.863  4.075  0.067 
 C6 #12     O2 #8       3.582   -0.032    0.186   -0.218   -8.168  3.916  0.061 
 C6 #12     O3 #11      2.827    1.522    2.523   -1.001   -2.928  3.916  0.061 
 N4 #13     C1 #2       2.783    2.080    3.345   -1.265  -23.744  3.914  0.070 
 N4 #13     C2 #3       3.711   -0.058    0.147   -0.205  -41.121  3.938  0.070 
 N4 #13     N2 #5       4.180   -0.062    0.028   -0.090   29.680  3.890  0.072 
 N4 #13     C4 #7       3.774   -0.065    0.119   -0.184  -36.080  3.938  0.070 
 N4 #13     N3 #10      2.876    2.029    3.283   -1.254   10.127  4.032  0.071 
 N4 #13     O3 #11      2.866    0.742    1.496   -0.754   16.583  3.717  0.070 
 H1 #14     C2 #3       2.529    1.031    1.600   -0.569    0.000  3.633  0.027 
 H1 #14     O1 #4       2.298    1.268    1.988   -0.720    0.000  3.280  0.036 
 H1 #14     C6 #12      3.389   -0.003    0.100   -0.102    0.000  3.793  0.025 
 H1 #14     N4 #13      3.863   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H2 #15     C2 #3       3.087    0.044    0.202   -0.158    0.000  3.633  0.027 
 H2 #15     O1 #4       3.364   -0.035    0.026   -0.061    0.000  3.280  0.036 
 H2 #15     C6 #12      2.821    0.426    0.760   -0.334    0.000  3.793  0.025 
 H2 #15     N4 #13      2.841    0.187    0.446   -0.258    0.000  3.563  0.030 
 H3 #16     C2 #3       3.326   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H3 #16     C4 #7       2.573    0.854    1.364   -0.510    0.000  3.633  0.027 
 H3 #16     O2 #8       2.429    0.663    1.168   -0.505    0.000  3.280  0.036 
 H3 #16     C5 #9       4.021   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H4 #17     C2 #3       2.591    0.788    1.275   -0.487    0.000  3.633  0.027 
 H4 #17     O1 #4       2.437    0.635    1.130   -0.494    0.000  3.280  0.036 
 H4 #17     C4 #7       3.308   -0.012    0.089   -0.101    0.000  3.633  0.027 
 H5 #18     C5 #9       2.530    0.547    0.973   -0.427   11.908  3.403  0.031 
 H5 #18     N3 #10      2.481    0.682    1.171   -0.489   -6.939  3.384  0.033 
 H5 #18     O3 #11      2.160    0.003    0.088   -0.085   -9.725  2.443  0.019 
 H6 #19     N1 #1       2.594   -0.017    0.018   -0.035  -17.676  2.602  0.017 
 H6 #19     C1 #2       2.564    0.280    0.604   -0.324   15.247  3.276  0.033 
 H6 #19     C5 #9       3.172   -0.023    0.076   -0.099    9.536  3.403  0.031 
 H6 #19     H2 #15      2.247    0.113    0.286   -0.173    0.000  2.792  0.021 
 H2G #20    C2 #3       3.206    0.005    0.129   -0.124    0.000  3.633  0.027 
 H2G #20    O1 #4       3.569   -0.029    0.012   -0.042    0.000  3.280  0.036 
 H2G #20    C5 #9       3.966   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H2G #20    C6 #12      2.694    0.739    1.186   -0.448    0.000  3.793  0.025 
 H2G #20    N4 #13      2.642    0.537    0.949   -0.412    0.000  3.563  0.030 
 H2G #20    H6 #19      2.547   -0.010    0.067   -0.077    0.000  2.792  0.021 
 H4G #21    C2 #3       2.859    0.215    0.475   -0.260    0.000  3.633  0.027 
 H4G #21    O1 #4       2.990   -0.017    0.115   -0.132    0.000  3.280  0.036 
 H4G #21    C4 #7       2.907    0.163    0.397   -0.234    0.000  3.633  0.027 
 H4G #21    O2 #8       3.064   -0.028    0.085   -0.113    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOKMIG

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           7
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    O2 #3         6    N1 #4        40
 N2 #5         9    N3 #6        42    N4 #7        40    C1 #8         1
 C2 #9         1    C3 #10        1    C4 #11        1    C5 #12        3
 C6 #13        4    C7 #14        1    C8 #15        1    H1 #16       28
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    O1 #2       OP     O2 #3       OPO    N1 #4       NC=N
 N2 #5       N=C    N3 #6       NSP    N4 #7       NC=N   C1 #8       CR  
 C2 #9       CR     C3 #10      CR     C4 #11      CR     C5 #12      CGD 
 C6 #13      CSP    C7 #14      CR     C8 #15      CR     H1 #16      HNCN
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.247    O1 #2     -0.700    O2 #3     -0.551    N1 #4     -0.726
 N2 #5     -0.556    N3 #6     -0.557    N4 #7     -0.788    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.369    C4 #11     0.369    C5 #12     0.550
 C6 #13     0.663    C7 #14     0.280    C8 #15     0.000    H1 #16     0.400
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -92.24143
 
 Bond Stretching          2.00342
 Angle Bending            8.59341
 Out-of-Plane Bending    -0.15767
 Stretch-Bend             0.20735
 Bond Torsion
     Rotatable Bonds     -0.83291
     Ring Bonds           5.25692
     Total Torsion        4.42401
 Nonbonded
     vdW Repulsion       37.78069
     vdW Attraction     -26.58042
     Net vdW             11.20027
 Electrostatic         -118.51222
 
     RMS gradient =  6.48E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.500    1.510   -0.010     0.058     8.296
 P1 #1      O2 #3         25    6     0      1.618    1.630   -0.012     0.059     5.243
 P1 #1      N1 #4         25   40     0      1.629    1.660   -0.031     0.345     4.629
 P1 #1      C3 #10        25    1     0      1.860    1.810    0.050     0.479     2.980
 O2 #3      C7 #14         6    1     0      1.419    1.418    0.001     0.000     5.047
 N1 #4      C5 #12        40    3     0      1.367    1.370   -0.003     0.004     6.110
 N1 #4      H1 #16        40   28     0      1.008    1.018   -0.010     0.052     6.576
 N2 #5      C5 #12         9    3     0      1.294    1.290    0.004     0.014    10.077
 N2 #5      C6 #13         9    4     1      1.335    1.338   -0.003     0.004     7.041
 N3 #6      C6 #13        42    4     0      1.159    1.160   -0.001     0.001    16.582
 N4 #7      C3 #10        40    1     0      1.486    1.446    0.040     0.525     4.922
 N4 #7      C4 #11        40    1     0      1.455    1.446    0.009     0.025     4.922
 N4 #7      C5 #12        40    3     0      1.388    1.370    0.018     0.138     6.110
 C1 #8      C3 #10         1    1     0      1.532    1.508    0.024     0.171     4.258
 C1 #8      H2 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #8      H3 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #8      H4 #19         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #9      C3 #10         1    1     0      1.526    1.508    0.018     0.101     4.258
 C2 #9      H5 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #9      H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #9      H7 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #11     H8 #23         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #11     H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #11     H10 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #14     C8 #15         1    1     0      1.514    1.508    0.006     0.012     4.258
 C7 #14     H11 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #14     H12 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #15     H13 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H14 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H15 #30        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.0034


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25    6    0     113.210    109.688      3.522      0.398      1.501
 O1   P1 #1      N1    32   25   40    0     122.437    119.057      3.380      0.274      1.122
 O1   P1 #1      C3    32   25    1    0     114.299    107.891      6.408      1.020      1.186
 O2   P1 #1      N1     6   25   40    0     106.514    105.601      0.913      0.025      1.380
 O2   P1 #1      C3     6   25    1    0     105.314     98.288      7.026      1.435      1.394
 N1   P1 #1      C3    40   25    1    0      92.207     93.644     -1.437      0.062      1.358
 P1   O2 #3      C7    25    6    1    0     117.672    115.581      2.091      0.103      1.095
 P1   N1 #4      C5    25   40    3    0     117.327    121.724     -4.397      0.358      0.820
 P1   N1 #4      H1    25   40   28    0     121.579    120.000      1.579      0.026      0.485
 C5   N1 #4      H1     3   40   28    0     119.347    114.808      4.539      0.306      0.700
 C5   N2 #5      C6     3    9    4    1     118.150    113.272      4.878      0.602      1.194
 C3   N4 #7      C4     1   40    1    0     119.873    113.703      6.170      0.850      1.064
 C3   N4 #7      C5     1   40    3    0     116.493    118.319     -1.826      0.075      1.007
 C4   N4 #7      C5     1   40    3    0     120.522    118.319      2.203      0.105      1.007
 C3   C1 #8      H2     1    1    5    0     110.619    110.549      0.070      0.000      0.636
 C3   C1 #8      H3     1    1    5    0     111.828    110.549      1.279      0.023      0.636
 C3   C1 #8      H4     1    1    5    0     111.019    110.549      0.470      0.003      0.636
 H2   C1 #8      H3     5    1    5    0     107.995    108.836     -0.841      0.008      0.516
 H2   C1 #8      H4     5    1    5    0     107.436    108.836     -1.400      0.022      0.516
 H3   C1 #8      H4     5    1    5    0     107.771    108.836     -1.065      0.013      0.516
 C3   C2 #9      H5     1    1    5    0     111.262    110.549      0.713      0.007      0.636
 C3   C2 #9      H6     1    1    5    0     112.102    110.549      1.553      0.033      0.636
 C3   C2 #9      H7     1    1    5    0     110.570    110.549      0.021      0.000      0.636
 H5   C2 #9      H6     5    1    5    0     107.438    108.836     -1.398      0.022      0.516
 H5   C2 #9      H7     5    1    5    0     107.801    108.836     -1.035      0.012      0.516
 H6   C2 #9      H7     5    1    5    0     107.471    108.836     -1.365      0.021      0.516
 P1   C3 #10     N4    25    1   40    0     100.975    102.417     -1.442      0.049      1.062
 P1   C3 #10     C1    25    1    1    0     110.149    112.356     -2.207      0.087      0.803
 P1   C3 #10     C2    25    1    1    0     112.382    112.356      0.026      0.000      0.803
 N4   C3 #10     C1    40    1    1    0     110.341    108.678      1.663      0.068      1.130
 N4   C3 #10     C2    40    1    1    0     111.569    108.678      2.891      0.203      1.130
 C1   C3 #10     C2     1    1    1    0     111.026    109.608      1.418      0.037      0.851
 N4   C4 #11     H8    40    1    5    0     110.669    109.870      0.799      0.010      0.719
 N4   C4 #11     H9    40    1    5    0     110.318    109.870      0.448      0.003      0.719
 N4   C4 #11     H10   40    1    5    0     112.196    109.870      2.326      0.084      0.719
 H8   C4 #11     H9     5    1    5    0     108.547    108.836     -0.289      0.001      0.516
 H8   C4 #11     H10    5    1    5    0     106.922    108.836     -1.914      0.042      0.516
 H9   C4 #11     H10    5    1    5    0     108.045    108.836     -0.791      0.007      0.516
 N1   C5 #12     N2    40    3    9    0     127.946    128.078     -0.132      0.000      0.844
 N1   C5 #12     N4    40    3   40    0     109.715    117.002     -7.287      1.402      1.146
 N2   C5 #12     N4     9    3   40    0     122.339    128.078     -5.739      0.634      0.844
 N2   C6 #13     N3     9    4   42    1     177.637    180.000     -2.363      0.066      0.537
 O2   C7 #14     C8     6    1    1    0     108.649    108.133      0.516      0.006      0.992
 O2   C7 #14     H11    6    1    5    0     110.080    108.577      1.503      0.038      0.781
 O2   C7 #14     H12    6    1    5    0     108.922    108.577      0.345      0.002      0.781
 C8   C7 #14     H11    1    1    5    0     110.100    110.549     -0.449      0.003      0.636
 C8   C7 #14     H12    1    1    5    0     110.192    110.549     -0.357      0.002      0.636
 H11  C7 #14     H12    5    1    5    0     108.883    108.836      0.047      0.000      0.516
 C7   C8 #15     H13    1    1    5    0     110.580    110.549      0.031      0.000      0.636
 C7   C8 #15     H14    1    1    5    0     110.647    110.549      0.098      0.000      0.636
 C7   C8 #15     H15    1    1    5    0     110.924    110.549      0.375      0.002      0.636
 H13  C8 #15     H14    5    1    5    0     106.900    108.836     -1.936      0.043      0.516
 H13  C8 #15     H15    5    1    5    0     108.834    108.836     -0.002      0.000      0.516
 H14  C8 #15     H15    5    1    5    0     108.844    108.836      0.008      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.5934


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25    6    0     113.210      3.522     -0.010     -0.026      0.300
 O2   P1 #1      O1     6   25   32    0     113.210      3.522     -0.012     -0.033      0.300
 O1   P1 #1      N1    32   25   40    0     122.437      3.380     -0.010     -0.025      0.300
 N1   P1 #1      O1    40   25   32    0     122.437      3.380     -0.031     -0.079      0.300
 O1   P1 #1      C3    32   25    1    0     114.299      6.408     -0.010     -0.047      0.300
 C3   P1 #1      O1     1   25   32    0     114.299      6.408      0.050      0.240      0.300
 O2   P1 #1      N1     6   25   40    0     106.514      0.913     -0.012     -0.009      0.300
 N1   P1 #1      O2    40   25    6    0     106.514      0.913     -0.031     -0.021      0.300
 O2   P1 #1      C3     6   25    1    0     105.314      7.026     -0.012     -0.065      0.300
 C3   P1 #1      O2     1   25    6    0     105.314      7.026      0.050      0.263      0.300
 N1   P1 #1      C3    40   25    1    0      92.207     -1.437     -0.031      0.034      0.300
 C3   P1 #1      N1     1   25   40    0      92.207     -1.437      0.050     -0.054      0.300
 P1   O2 #3      C7    25    6    1    0     117.672      2.091     -0.012     -0.032      0.500
 C7   O2 #3      P1     1    6   25    0     117.672      2.091      0.001      0.001      0.300
 P1   N1 #4      C5    25   40    3    0     117.327     -4.397     -0.031      0.172      0.500
 C5   N1 #4      P1     3   40   25    0     117.327     -4.397     -0.003      0.009      0.300
 P1   N1 #4      H1    25   40   28    0     121.579      1.579     -0.031     -0.043      0.350
 H1   N1 #4      P1    28   40   25    0     121.579      1.579     -0.010     -0.002      0.050
 C5   N1 #4      H1     3   40   28    0     119.347      4.539     -0.003     -0.007      0.228
 H1   N1 #4      C5    28   40    3    0     119.347      4.539     -0.010     -0.012      0.104
 C5   N2 #5      C6     3    9    4    2     118.150      4.878      0.004      0.017      0.300
 C6   N2 #5      C5     4    9    3    2     118.150      4.878     -0.003     -0.011      0.300
 C3   N4 #7      C4     1   40    1    0     119.873      6.170      0.040      0.186      0.300
 C4   N4 #7      C3     1   40    1    0     119.873      6.170      0.009      0.040      0.300
 C3   N4 #7      C5     1   40    3    0     116.493     -1.826      0.040     -0.055      0.300
 C5   N4 #7      C3     3   40    1    0     116.493     -1.826      0.018     -0.025      0.300
 C4   N4 #7      C5     1   40    3    0     120.522      2.203      0.009      0.014      0.300
 C5   N4 #7      C4     3   40    1    0     120.522      2.203      0.018      0.030      0.300
 C3   C1 #8      H2     1    1    5    0     110.619      0.070      0.024      0.001      0.227
 H2   C1 #8      C3     5    1    1    0     110.619      0.070      0.002      0.000      0.070
 C3   C1 #8      H3     1    1    5    0     111.828      1.279      0.024      0.018      0.227
 H3   C1 #8      C3     5    1    1    0     111.828      1.279      0.002      0.000      0.070
 C3   C1 #8      H4     1    1    5    0     111.019      0.470      0.024      0.006      0.227
 H4   C1 #8      C3     5    1    1    0     111.019      0.470      0.003      0.000      0.070
 H2   C1 #8      H3     5    1    5    0     107.995     -0.841      0.002     -0.001      0.115
 H3   C1 #8      H2     5    1    5    0     107.995     -0.841      0.002      0.000      0.115
 H2   C1 #8      H4     5    1    5    0     107.436     -1.400      0.002     -0.001      0.115
 H4   C1 #8      H2     5    1    5    0     107.436     -1.400      0.003     -0.001      0.115
 H3   C1 #8      H4     5    1    5    0     107.771     -1.065      0.002     -0.001      0.115
 H4   C1 #8      H3     5    1    5    0     107.771     -1.065      0.003     -0.001      0.115
 C3   C2 #9      H5     1    1    5    0     111.262      0.713      0.018      0.008      0.227
 H5   C2 #9      C3     5    1    1    0     111.262      0.713      0.002      0.000      0.070
 C3   C2 #9      H6     1    1    5    0     112.102      1.553      0.018      0.016      0.227
 H6   C2 #9      C3     5    1    1    0     112.102      1.553      0.002      0.000      0.070
 C3   C2 #9      H7     1    1    5    0     110.570      0.021      0.018      0.000      0.227
 H7   C2 #9      C3     5    1    1    0     110.570      0.021      0.002      0.000      0.070
 H5   C2 #9      H6     5    1    5    0     107.438     -1.398      0.002     -0.001      0.115
 H6   C2 #9      H5     5    1    5    0     107.438     -1.398      0.002     -0.001      0.115
 H5   C2 #9      H7     5    1    5    0     107.801     -1.035      0.002     -0.001      0.115
 H7   C2 #9      H5     5    1    5    0     107.801     -1.035      0.002      0.000      0.115
 H6   C2 #9      H7     5    1    5    0     107.471     -1.365      0.002     -0.001      0.115
 H7   C2 #9      H6     5    1    5    0     107.471     -1.365      0.002     -0.001      0.115
 P1   C3 #10     N4    25    1   40    0     100.975     -1.442      0.050     -0.090      0.500
 N4   C3 #10     P1    40    1   25    0     100.975     -1.442      0.040     -0.044      0.300
 P1   C3 #10     C1    25    1    1    0     110.149     -2.207      0.050     -0.138      0.500
 C1   C3 #10     P1     1    1   25    0     110.149     -2.207      0.024     -0.040      0.300
 P1   C3 #10     C2    25    1    1    0     112.382      0.026      0.050      0.002      0.500
 C2   C3 #10     P1     1    1   25    0     112.382      0.026      0.018      0.000      0.300
 N4   C3 #10     C1    40    1    1    0     110.341      1.663      0.040      0.050      0.300
 C1   C3 #10     N4     1    1   40    0     110.341      1.663      0.024      0.030      0.300
 N4   C3 #10     C2    40    1    1    0     111.569      2.891      0.040      0.087      0.300
 C2   C3 #10     N4     1    1   40    0     111.569      2.891      0.018      0.040      0.300
 C1   C3 #10     C2     1    1    1    0     111.026      1.418      0.024      0.018      0.206
 C2   C3 #10     C1     1    1    1    0     111.026      1.418      0.018      0.014      0.206
 N4   C4 #11     H8    40    1    5    0     110.669      0.799      0.009      0.006      0.335
 H8   C4 #11     N4     5    1   40    0     110.669      0.799      0.002      0.000      0.023
 N4   C4 #11     H9    40    1    5    0     110.318      0.448      0.009      0.003      0.335
 H9   C4 #11     N4     5    1   40    0     110.318      0.448      0.002      0.000      0.023
 N4   C4 #11     H10   40    1    5    0     112.196      2.326      0.009      0.017      0.335
 H10  C4 #11     N4     5    1   40    0     112.196      2.326      0.000      0.000      0.023
 H8   C4 #11     H9     5    1    5    0     108.547     -0.289      0.002      0.000      0.115
 H9   C4 #11     H8     5    1    5    0     108.547     -0.289      0.002      0.000      0.115
 H8   C4 #11     H10    5    1    5    0     106.922     -1.914      0.002     -0.001      0.115
 H10  C4 #11     H8     5    1    5    0     106.922     -1.914      0.000      0.000      0.115
 H9   C4 #11     H10    5    1    5    0     108.045     -0.791      0.002      0.000      0.115
 H10  C4 #11     H9     5    1    5    0     108.045     -0.791      0.000      0.000      0.115
 N1   C5 #12     N2    40    3    9    0     127.946     -0.132     -0.003      0.000      0.260
 N2   C5 #12     N1     9    3   40    0     127.946     -0.132      0.004     -0.001      0.680
 N1   C5 #12     N4    40    3   40    0     109.715     -7.287     -0.003      0.025      0.482
 N4   C5 #12     N1    40    3   40    0     109.715     -7.287      0.018     -0.159      0.482
 N2   C5 #12     N4     9    3   40    0     122.339     -5.739      0.004     -0.044      0.680
 N4   C5 #12     N2    40    3    9    0     122.339     -5.739      0.018     -0.068      0.260
 O2   C7 #14     C8     6    1    1    0     108.649      0.516      0.001      0.000      0.417
 C8   C7 #14     O2     1    1    6    0     108.649      0.516      0.006      0.001      0.173
 O2   C7 #14     H11    6    1    5    0     110.080      1.503      0.001      0.001      0.436
 H11  C7 #14     O2     5    1    6    0     110.080      1.503      0.001      0.000      0.013
 O2   C7 #14     H12    6    1    5    0     108.922      0.345      0.001      0.000      0.436
 H12  C7 #14     O2     5    1    6    0     108.922      0.345      0.001      0.000      0.013
 C8   C7 #14     H11    1    1    5    0     110.100     -0.449      0.006     -0.002      0.227
 H11  C7 #14     C8     5    1    1    0     110.100     -0.449      0.001      0.000      0.070
 C8   C7 #14     H12    1    1    5    0     110.192     -0.357      0.006     -0.001      0.227
 H12  C7 #14     C8     5    1    1    0     110.192     -0.357      0.001      0.000      0.070
 H11  C7 #14     H12    5    1    5    0     108.883      0.047      0.001      0.000      0.115
 H12  C7 #14     H11    5    1    5    0     108.883      0.047      0.001      0.000      0.115
 C7   C8 #15     H13    1    1    5    0     110.580      0.031      0.006      0.000      0.227
 H13  C8 #15     C7     5    1    1    0     110.580      0.031      0.002      0.000      0.070
 C7   C8 #15     H14    1    1    5    0     110.647      0.098      0.006      0.000      0.227
 H14  C8 #15     C7     5    1    1    0     110.647      0.098      0.002      0.000      0.070
 C7   C8 #15     H15    1    1    5    0     110.924      0.375      0.006      0.001      0.227
 H15  C8 #15     C7     5    1    1    0     110.924      0.375      0.001      0.000      0.070
 H13  C8 #15     H14    5    1    5    0     106.900     -1.936      0.002     -0.001      0.115
 H14  C8 #15     H13    5    1    5    0     106.900     -1.936      0.002     -0.001      0.115
 H13  C8 #15     H15    5    1    5    0     108.834     -0.002      0.002      0.000      0.115
 H15  C8 #15     H13    5    1    5    0     108.834     -0.002      0.001      0.000      0.115
 H14  C8 #15     H15    5    1    5    0     108.844      0.008      0.002      0.000      0.115
 H15  C8 #15     H14    5    1    5    0     108.844      0.008      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2073


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C5   H1 #16        25 40  3 28        12.873      -0.018     -0.005
 P1   N1   H1   C5 #12        25 40 28  3       -13.434      -0.020     -0.005
 C5   N1   H1   P1 #1          3 40 28 25        13.124      -0.019     -0.005
 C3   N4   C4   C5 #12         1 40  1  3       -17.675      -0.034     -0.005
 C3   N4   C5   C4 #11         1 40  3  1        17.107      -0.032     -0.005
 C4   N4   C5   C3 #10         1 40  3  1       -17.796      -0.035     -0.005
 N1   C5   N2   N4 #7         40  3  9 40         0.243       0.000      0.057
 N1   C5   N4   N2 #5         40  3 40  9        -0.204       0.000      0.057
 N2   C5   N4   N1 #4          9  3 40 40         0.227       0.000      0.057

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1577


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O2 #3      C7 #14     C8       25   6   1   1     0     168.597     0.017   0.000   0.000   0.200
 P1   O2 #3      C7 #14     H11      25   6   1   5     0      47.963     0.006   0.000   0.000   0.061
 P1   O2 #3      C7 #14     H12      25   6   1   5     0     -71.350     0.005   0.000   0.000   0.061
 P1   N1 #4      C5 #12     N2       25  40   3   9     0    -173.464     0.051   0.000   3.900   0.000
 P1   N1 #4      C5 #12     N4       25  40   3  40     0       6.795     0.055   0.000   3.900   0.000
 P1   C3 #10     N4 #7      C4       25   1  40   1     0    -176.292     0.002   0.000   0.000   0.250
 P1   C3 #10     N4 #7      C5       25   1  40   3     5     -16.122     0.247   0.000   0.000   0.297
 P1   C3 #10     C1 #8      H2       25   1   1   5     0     -63.502     0.002   0.000   0.000   0.295
 P1   C3 #10     C1 #8      H3       25   1   1   5     0     176.082     0.003   0.000   0.000   0.295
 P1   C3 #10     C1 #8      H4       25   1   1   5     0      55.677     0.004   0.000   0.000   0.295
 P1   C3 #10     C2 #9      H5       25   1   1   5     0     -61.877     0.001   0.000   0.000   0.295
 P1   C3 #10     C2 #9      H6       25   1   1   5     0     177.787     0.001   0.000   0.000   0.295
 P1   C3 #10     C2 #9      H7       25   1   1   5     0      57.886     0.001   0.000   0.000   0.295
 O1   P1 #1      O2 #3      C7       32  25   6   1     0      20.838     1.728   1.205   0.914   0.612
 O1   P1 #1      N1 #4      C5       32  25  40   3     0    -135.188     0.269   0.000   0.000   0.316
 O1   P1 #1      N1 #4      H1       32  25  40  28     0      59.972     0.000   0.000   0.000   0.316
 O1   P1 #1      C3 #10     N4       32  25   1  40     0     143.340     0.201   0.000   0.000   0.300
 O1   P1 #1      C3 #10     C1       32  25   1   1     0      26.704     0.186   0.000   0.288   0.218
 O1   P1 #1      C3 #10     C2       32  25   1   1     0     -97.658     0.434   0.000   0.288   0.218
 O2   P1 #1      N1 #4      C5        6  25  40   3     0      92.321     0.177   0.000   0.000   0.316
 O2   P1 #1      N1 #4      H1        6  25  40  28     0     -72.519     0.033   0.000   0.000   0.316
 O2   P1 #1      C3 #10     N4        6  25   1  40     0     -91.772     0.164   0.000   0.000   0.300
 O2   P1 #1      C3 #10     C1        6  25   1   1     0     151.592     0.138   0.000   0.000   0.300
 O2   P1 #1      C3 #10     C2        6  25   1   1     0      27.230     0.172   0.000   0.000   0.300
 O2   C7 #14     C8 #15     H13       6   1   1   5     0     -59.585     0.305  -0.654   1.072   0.279
 O2   C7 #14     C8 #15     H14       6   1   1   5     0      58.665     0.285  -0.654   1.072   0.279
 O2   C7 #14     C8 #15     H15       6   1   1   5     0     179.568     0.000  -0.654   1.072   0.279
 N1   P1 #1      O2 #3      C7       40  25   6   1     0     158.216     0.189   0.000   0.000   0.650
 N1   P1 #1      C3 #10     N4       40  25   1  40     5      16.015     0.209   0.000   0.000   0.251
 N1   P1 #1      C3 #10     C1       40  25   1   1     0    -100.621     0.229   0.000   0.000   0.300
 N1   P1 #1      C3 #10     C2       40  25   1   1     0     135.017     0.256   0.000   0.000   0.300
 N1   C5 #12     N2 #5      C6       40   3   9   4     0       0.215     0.000   0.000  16.000   0.000
 N1   C5 #12     N4 #7      C3       40   3  40   1     5       7.832     0.067   0.000   3.600   0.000
 N1   C5 #12     N4 #7      C4       40   3  40   1     0     167.865     0.172   0.000   3.900   0.000
 N2   C5 #12     N1 #4      H1        9   3  40  28     0      -8.272     1.181   1.496   4.369  -0.417
 N2   C5 #12     N4 #7      C3        9   3  40   1     0    -171.927     0.077   0.000   3.900   0.000
 N2   C5 #12     N4 #7      C4        9   3  40   1     0     -11.894     0.166   0.000   3.900   0.000
 N4   C3 #10     C1 #8      H2       40   1   1   5     0    -174.131     0.007   0.000   0.000   0.300
 N4   C3 #10     C1 #8      H3       40   1   1   5     0      65.454     0.006   0.000   0.000   0.300
 N4   C3 #10     C1 #8      H4       40   1   1   5     0     -54.952     0.005   0.000   0.000   0.300
 N4   C3 #10     C2 #9      H5       40   1   1   5     0      50.716     0.017   0.000   0.000   0.300
 N4   C3 #10     C2 #9      H6       40   1   1   5     0     -69.620     0.019   0.000   0.000   0.300
 N4   C3 #10     C2 #9      H7       40   1   1   5     0     170.479     0.018   0.000   0.000   0.300
 N4   C5 #12     N1 #4      H1       40   3  40  28     0     171.986     0.096   0.178   3.149   0.778
 N4   C5 #12     N2 #5      C6       40   3   9   4     0     179.927     0.000   0.000  16.000   0.000
 C1   C3 #10     N4 #7      C4        1   1  40   1     0     -59.797     0.000   0.000   0.000   0.250
 C1   C3 #10     N4 #7      C5        1   1  40   3     0     100.372     0.190   0.000   0.000   0.250
 C1   C3 #10     C2 #9      H5        1   1   1   5     0     174.247     0.001   0.639  -0.630   0.264
 C1   C3 #10     C2 #9      H6        1   1   1   5     0      53.911     0.103   0.639  -0.630   0.264
 C1   C3 #10     C2 #9      H7        1   1   1   5     0     -65.990    -0.070   0.639  -0.630   0.264
 C2   C3 #10     N4 #7      C4        1   1  40   1     0      64.121     0.003   0.000   0.000   0.250
 C2   C3 #10     N4 #7      C5        1   1  40   3     0    -135.709     0.210   0.000   0.000   0.250
 C2   C3 #10     C1 #8      H2        1   1   1   5     0      61.638    -0.016   0.639  -0.630   0.264
 C2   C3 #10     C1 #8      H3        1   1   1   5     0     -58.777     0.025   0.639  -0.630   0.264
 C2   C3 #10     C1 #8      H4        1   1   1   5     0    -179.183     0.000   0.639  -0.630   0.264
 C3   P1 #1      O2 #3      C7        1  25   6   1     0    -104.728    -0.586  -1.704  -0.452   0.556
 C3   P1 #1      N1 #4      C5        1  25  40   3     5     -14.363     0.273   0.000   0.000   0.316
 C3   P1 #1      N1 #4      H1        1  25  40  28     0    -179.203     0.000   0.000   0.000   0.316
 C3   N4 #7      C4 #11     H8        1  40   1   5     0    -148.269     0.136   0.000   0.000   0.250
 C3   N4 #7      C4 #11     H9        1  40   1   5     0      91.585     0.135   0.000   0.000   0.250
 C3   N4 #7      C4 #11     H10       1  40   1   5     0     -28.934     0.132   0.000   0.000   0.250
 C5   N4 #7      C4 #11     H8        3  40   1   5     0      52.368     0.010   0.000   0.000   0.250
 C5   N4 #7      C4 #11     H9        3  40   1   5     0     -67.778     0.010   0.000   0.000   0.250
 C5   N4 #7      C4 #11     H10       3  40   1   5     0     171.703     0.012   0.000   0.000   0.250
 H11  C7 #14     C8 #15     H13       5   1   1   5     0      61.037    -0.850   0.284  -1.386   0.314
 H11  C7 #14     C8 #15     H14       5   1   1   5     0     179.286     0.000   0.284  -1.386   0.314
 H11  C7 #14     C8 #15     H15       5   1   1   5     0     -59.810    -0.822   0.284  -1.386   0.314
 H12  C7 #14     C8 #15     H13       5   1   1   5     0    -178.845     0.000   0.284  -1.386   0.314
 H12  C7 #14     C8 #15     H14       5   1   1   5     0     -60.596    -0.840   0.284  -1.386   0.314
 H12  C7 #14     C8 #15     H15       5   1   1   5     0      60.308    -0.834   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.4240


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -108.145    11.200    37.781   -26.580  -118.512    -0.833

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      P1 #1       3.814   -0.135    0.115   -0.250  -44.699  3.762  0.137 
 N3 #6      N1 #4       3.463   -0.002    0.306   -0.308   38.227  3.890  0.072 
 N4 #7      O1 #2       3.849   -0.071    0.055   -0.125   35.242  3.767  0.072 
 N4 #7      O2 #3       3.363   -0.016    0.270   -0.286   31.707  3.742  0.071 
 C1 #8      O1 #2       3.075    0.327    0.868   -0.542    0.000  3.795  0.069 
 C1 #8      O2 #3       4.046   -0.058    0.027   -0.086    0.000  3.771  0.068 
 C1 #8      N1 #4       3.404    0.045    0.392   -0.347    0.000  3.914  0.070 
 C1 #8      N2 #5       4.427   -0.045    0.012   -0.057    0.000  3.867  0.069 
 C2 #9      O1 #2       3.705   -0.068    0.094   -0.161    0.000  3.795  0.069 
 C2 #9      O2 #3       2.956    0.564    1.223   -0.659    0.000  3.771  0.068 
 C2 #9      N1 #4       3.763   -0.066    0.115   -0.181    0.000  3.914  0.070 
 C3 #10     N2 #5       3.657   -0.059    0.140   -0.200  -13.789  3.867  0.069 
 C4 #11     P1 #1       4.012   -0.122    0.075   -0.197   28.225  3.842  0.131 
 C4 #11     N1 #4       3.616   -0.045    0.189   -0.234  -18.204  3.914  0.070 
 C4 #11     N2 #5       2.834    1.446    2.480   -1.035  -17.722  3.867  0.069 
 C4 #11     C1 #8       3.059    0.646    1.344   -0.697    0.000  3.938  0.068 
 C4 #11     C2 #9       3.119    0.478    1.093   -0.616    0.000  3.938  0.068 
 C5 #12     O1 #2       3.825   -0.068    0.068   -0.136  -24.744  3.823  0.068 
 C5 #12     O2 #3       3.378    0.000    0.289   -0.289  -22.025  3.799  0.067 
 C5 #12     N3 #6       3.291    0.172    0.620   -0.448  -22.841  3.938  0.070 
 C5 #12     C1 #8       3.348    0.125    0.529   -0.405    0.000  3.961  0.068 
 C5 #12     C2 #9       3.632   -0.038    0.201   -0.239    0.000  3.961  0.068 
 C6 #13     P1 #1       4.379   -0.097    0.035   -0.132   62.004  3.970  0.126 
 C6 #13     N1 #4       2.767    2.983    4.535   -1.552  -42.564  4.032  0.068 
 C6 #13     N4 #7       3.554    0.015    0.326   -0.311  -36.114  4.032  0.068 
 C6 #13     C4 #11      4.165   -0.065    0.047   -0.112   19.282  4.053  0.067 
 C7 #14     O1 #2       2.910    0.796    1.568   -0.772  -16.494  3.795  0.069 
 C7 #14     N1 #4       3.894   -0.070    0.075   -0.144  -12.836  3.914  0.070 
 C7 #14     C2 #9       3.504   -0.001    0.289   -0.290    0.000  3.938  0.068 
 C7 #14     C3 #10      3.688   -0.053    0.155   -0.208    6.886  3.938  0.068 
 C8 #15     P1 #1       3.897   -0.130    0.109   -0.239    0.000  3.842  0.131 
 C8 #15     C2 #9       4.177   -0.060    0.032   -0.092    0.000  3.938  0.068 
 H1 #16     N2 #5       2.664   -0.017    0.011   -0.027  -20.406  2.561  0.018 
 H1 #16     C3 #10      3.513   -0.028    0.013   -0.042   10.319  3.276  0.033 
 H1 #16     C6 #13      2.525    0.525    0.945   -0.420   34.206  3.384  0.032 
 H2 #17     P1 #1       3.008    0.033    0.328   -0.295    0.000  3.449  0.061 
 H2 #17     O1 #2       2.823    0.079    0.296   -0.217    0.000  3.368  0.034 
 H2 #17     N4 #7       3.429   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H2 #17     C2 #9       2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H3 #18     P1 #1       3.779   -0.048    0.018   -0.067    0.000  3.449  0.061 
 H3 #18     N4 #7       2.798    0.240    0.525   -0.285    0.000  3.563  0.030 
 H3 #18     C2 #9       2.783    0.285    0.582   -0.297    0.000  3.599  0.028 
 H3 #18     C4 #11      2.827    0.225    0.494   -0.269    0.000  3.599  0.028 
 H3 #18     C5 #12      3.883   -0.024    0.012   -0.035    0.000  3.633  0.027 
 H4 #19     P1 #1       2.943    0.083    0.423   -0.340    0.000  3.449  0.061 
 H4 #19     O1 #2       3.082   -0.018    0.105   -0.123    0.000  3.368  0.034 
 H4 #19     N1 #4       3.173   -0.001    0.126   -0.127    0.000  3.563  0.030 
 H4 #19     N4 #7       2.704    0.395    0.750   -0.355    0.000  3.563  0.030 
 H4 #19     C2 #9       3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H4 #19     C4 #11      3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H4 #19     C5 #12      3.175    0.013    0.145   -0.132    0.000  3.633  0.027 
 H5 #20     P1 #1       3.045    0.011    0.284   -0.273    0.000  3.449  0.061 
 H5 #20     O2 #3       2.644    0.232    0.543   -0.312    0.000  3.325  0.035 
 H5 #20     N1 #4       3.826   -0.025    0.012   -0.037    0.000  3.563  0.030 
 H5 #20     N4 #7       2.696    0.413    0.775   -0.362    0.000  3.563  0.030 
 H5 #20     C1 #8       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H5 #20     C4 #11      3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H5 #20     C5 #12      3.660   -0.027    0.025   -0.052    0.000  3.633  0.027 
 H5 #20     C7 #14      3.255   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H5 #20     C8 #15      3.584   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H6 #21     P1 #1       3.804   -0.047    0.017   -0.064    0.000  3.449  0.061 
 H6 #21     N4 #7       2.852    0.175    0.427   -0.252    0.000  3.563  0.030 
 H6 #21     C1 #8       2.749    0.342    0.664   -0.322    0.000  3.599  0.028 
 H6 #21     C4 #11      2.945    0.109    0.316   -0.206    0.000  3.599  0.028 
 H6 #21     H2 #17      3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H6 #21     H3 #18      2.561    0.020    0.134   -0.113    0.000  2.970  0.022 
 H7 #22     P1 #1       2.999    0.039    0.340   -0.301    0.000  3.449  0.061 
 H7 #22     O1 #2       3.491   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H7 #22     O2 #3       3.025   -0.016    0.115   -0.131    0.000  3.325  0.035 
 H7 #22     N4 #7       3.434   -0.028    0.047   -0.076    0.000  3.563  0.030 
 H7 #22     C1 #8       2.821    0.233    0.505   -0.272    0.000  3.599  0.028 
 H7 #22     C7 #14      3.120    0.021    0.163   -0.142    0.000  3.599  0.028 
 H7 #22     C8 #15      3.852   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H7 #22     H2 #17      2.645   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H8 #23     N2 #5       2.678    0.353    0.700   -0.346    0.000  3.489  0.031 
 H8 #23     C2 #9       3.831   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H8 #23     C3 #10      3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H8 #23     C5 #12      2.732    0.412    0.760   -0.347    0.000  3.633  0.027 
 H8 #23     C6 #13      3.966   -0.023    0.013   -0.036    0.000  3.763  0.025 
 H9 #24     N2 #5       3.009    0.029    0.193   -0.163    0.000  3.489  0.031 
 H9 #24     C1 #8       3.086    0.033    0.186   -0.153    0.000  3.599  0.028 
 H9 #24     C2 #9       3.891   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H9 #24     C3 #10      3.069    0.040    0.198   -0.158    0.000  3.599  0.028 
 H9 #24     C5 #12      2.829    0.252    0.530   -0.278    0.000  3.633  0.027 
 H9 #24     H3 #18      2.719   -0.012    0.065   -0.077    0.000  2.970  0.022 
 H9 #24     H4 #19      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #25    C1 #8       3.089    0.032    0.183   -0.152    0.000  3.599  0.028 
 H10 #25    C2 #9       2.753    0.335    0.654   -0.319    0.000  3.599  0.028 
 H10 #25    C3 #10      2.684    0.471    0.847   -0.375    0.000  3.599  0.028 
 H10 #25    C5 #12      3.386   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H10 #25    H3 #18      2.599    0.009    0.112   -0.103    0.000  2.970  0.022 
 H10 #25    H5 #20      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H10 #25    H6 #21      2.226    0.338    0.617   -0.279    0.000  2.970  0.022 
 H11 #26    P1 #1       2.760    0.359    0.874   -0.515    0.000  3.449  0.061 
 H11 #26    O1 #2       2.806    0.091    0.317   -0.226    0.000  3.368  0.034 
 H11 #26    C2 #9       3.080    0.035    0.189   -0.155    0.000  3.599  0.028 
 H11 #26    C3 #10      3.461   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H11 #26    H5 #20      3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H11 #26    H7 #22      2.404    0.104    0.275   -0.170    0.000  2.970  0.022 
 H12 #27    P1 #1       2.924    0.102    0.457   -0.355    0.000  3.449  0.061 
 H12 #27    O1 #2       2.817    0.083    0.303   -0.220    0.000  3.368  0.034 
 H13 #28    O2 #3       2.645    0.230    0.541   -0.311    0.000  3.325  0.035 
 H13 #28    C2 #9       3.692   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H13 #28    H5 #20      2.936   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H13 #28    H11 #26     2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H13 #28    H12 #27     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H14 #29    O2 #3       2.639    0.239    0.555   -0.316    0.000  3.325  0.035 
 H14 #29    H11 #26     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H14 #29    H12 #27     2.502    0.043    0.175   -0.131    0.000  2.970  0.022 
 H15 #30    O2 #3       3.340   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H15 #30    H11 #26     2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H15 #30    H12 #27     2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: KOLCUJ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    S3 #3        15    CL1 #4       12
 CL2 #5       12    CL3 #6       12    CL4 #7       12    CL5 #8       12
 CL6 #9       12    CL7 #10      12    CL8 #11      12    CL9 #12      12
 N1 #13        9    N2 #14       40    C1 #15        3    C2 #16        1
 C3 #17        1    C4 #18        1    C5 #19       37    C6 #20       37
 C7 #21       37    C8 #22       37    C9 #23       37    C10 #24      37
 H1 #25        5    H2 #26        5    H3 #27        5    H4 #28        5
 H5 #29        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      S3 #3       S      CL1 #4      CL  
 CL2 #5      CL     CL3 #6      CL     CL4 #7      CL     CL5 #8      CL  
 CL6 #9      CL     CL7 #10     CL     CL8 #11     CL     CL9 #12     CL  
 N1 #13      N=C    N2 #14      NC=N   C1 #15      C=N    C2 #16      CR  
 C3 #17      CR     C4 #18      CR     C5 #19      CB     C6 #20      CB  
 C7 #21      CB     C8 #22      CB     C9 #23      CB     C10 #24     CB  
 H1 #25      HC     H2 #26      HC     H3 #27      HC     H4 #28      HC  
 H5 #29      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.160    S2 #2     -0.202    S3 #3     -0.202    CL1 #4    -0.290
 CL2 #5    -0.290    CL3 #6    -0.290    CL4 #7    -0.290    CL5 #8    -0.290
 CL6 #9    -0.290    CL7 #10   -0.290    CL8 #11   -0.290    CL9 #12   -0.290
 N1 #13    -0.520    N2 #14    -0.106    C1 #15     0.414    C2 #16     1.100
 C3 #17     1.100    C4 #18     1.100    C5 #19     0.086    C6 #20    -0.150
 C7 #21    -0.150    C8 #22    -0.150    C9 #23    -0.150    C10 #24   -0.150
 H1 #25     0.150    H2 #26     0.150    H3 #27     0.150    H4 #28     0.150
 H5 #29     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    CL1 #4     0.000
 CL2 #5     0.000    CL3 #6     0.000    CL4 #7     0.000    CL5 #8     0.000
 CL6 #9     0.000    CL7 #10    0.000    CL8 #11    0.000    CL9 #12    0.000
 N1 #13     0.000    N2 #14     0.000    C1 #15     0.000    C2 #16     0.000
 C3 #17     0.000    C4 #18     0.000    C5 #19     0.000    C6 #20     0.000
 C7 #21     0.000    C8 #22     0.000    C9 #23     0.000    C10 #24    0.000
 H1 #25     0.000    H2 #26     0.000    H3 #27     0.000    H4 #28     0.000
 H5 #29     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    117.98880
 
 Bond Stretching          5.66864
 Angle Bending           14.87902
 Out-of-Plane Bending    -0.00809
 Stretch-Bend            -0.50194
 Bond Torsion
     Rotatable Bonds     12.05214
     Ring Bonds           0.00815
     Total Torsion       12.06029
 Nonbonded
     vdW Repulsion       75.61742
     vdW Attraction     -52.44752
     Net vdW             23.16990
 Electrostatic           62.72099
 
     RMS gradient =  1.89E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #13        15    9     0      1.667    1.671   -0.004     0.004     3.791
 S1 #1      C2 #16        15    1     0      1.844    1.805    0.039     0.288     2.893
 S2 #2      N2 #14        15   40     0      1.698    1.666    0.032     0.272     3.859
 S2 #2      C3 #17        15    1     0      1.823    1.805    0.018     0.063     2.893
 S3 #3      N2 #14        15   40     0      1.700    1.666    0.034     0.300     3.859
 S3 #3      C4 #18        15    1     0      1.835    1.805    0.030     0.181     2.893
 CL1 #4     C2 #16        12    1     0      1.790    1.773    0.017     0.059     2.974
 CL2 #5     C2 #16        12    1     0      1.790    1.773    0.017     0.059     2.974
 CL3 #6     C2 #16        12    1     0      1.799    1.773    0.026     0.141     2.974
 CL4 #7     C3 #17        12    1     0      1.788    1.773    0.015     0.044     2.974
 CL5 #8     C3 #17        12    1     0      1.781    1.773    0.008     0.014     2.974
 CL6 #9     C3 #17        12    1     0      1.803    1.773    0.030     0.176     2.974
 CL7 #10    C4 #18        12    1     0      1.807    1.773    0.034     0.236     2.974
 CL8 #11    C4 #18        12    1     0      1.784    1.773    0.011     0.024     2.974
 CL9 #12    C4 #18        12    1     0      1.783    1.773    0.010     0.020     2.974
 N1 #13     C1 #15         9    3     0      1.305    1.290    0.015     0.150    10.077
 N2 #14     C1 #15        40    3     0      1.417    1.370    0.047     0.903     6.110
 C1 #15     C5 #19         3   37     1      1.529    1.457    0.072     1.438     4.488
 C5 #19     C6 #20        37   37     0      1.404    1.374    0.030     0.342     5.573
 C5 #19     C10 #24       37   37     0      1.400    1.374    0.026     0.254     5.573
 C6 #20     C7 #21        37   37     0      1.396    1.374    0.022     0.190     5.573
 C6 #20     H1 #25        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #21     C8 #22        37   37     0      1.393    1.374    0.019     0.133     5.573
 C7 #21     H2 #26        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #22     C9 #23        37   37     0      1.393    1.374    0.019     0.144     5.573
 C8 #22     H3 #27        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #23     C10 #24       37   37     0      1.398    1.374    0.024     0.213     5.573
 C9 #23     H4 #28        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #24    H5 #29        37    5     0      1.083    1.084   -0.001     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     5.6686


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C2     9   15    1    0      95.100     89.814      5.286      1.018      1.725
 N2   S2 #2      C3    40   15    1    0     102.275     94.643      7.632      1.880      1.555
 N2   S3 #3      C4    40   15    1    0     101.766     94.643      7.123      1.643      1.555
 S1   N1 #13     C1    15    9    3    0     123.176    110.780     12.396      3.893      1.265
 S2   N2 #14     S3    15   40   15    0     117.303    121.497     -4.194      0.458      1.154
 S2   N2 #14     C1    15   40    3    0     122.214    117.871      4.343      0.443      1.105
 S3   N2 #14     C1    15   40    3    0     120.130    117.871      2.259      0.122      1.105
 N1   C1 #15     N2     9    3   40    0     130.005    128.078      1.927      0.068      0.844
 N1   C1 #15     C5     9    3   37    1     112.043    119.569     -7.526      1.303      0.997
 N2   C1 #15     C5    40    3   37    1     117.949    118.790     -0.841      0.015      0.987
 S1   C2 #16     CL1   15    1   12    0     111.248    111.064      0.184      0.001      1.146
 S1   C2 #16     CL2   15    1   12    0     111.532    111.064      0.468      0.005      1.146
 S1   C2 #16     CL3   15    1   12    0     108.085    111.064     -2.979      0.228      1.146
 CL1  C2 #16     CL2   12    1   12    0     110.001    110.422     -0.421      0.004      1.096
 CL1  C2 #16     CL3   12    1   12    0     107.886    110.422     -2.536      0.157      1.096
 CL2  C2 #16     CL3   12    1   12    0     107.942    110.422     -2.480      0.150      1.096
 S2   C3 #17     CL4   15    1   12    0     111.435    111.064      0.371      0.003      1.146
 S2   C3 #17     CL5   15    1   12    0     112.948    111.064      1.884      0.088      1.146
 S2   C3 #17     CL6   15    1   12    0     107.747    111.064     -3.317      0.283      1.146
 CL4  C3 #17     CL5   12    1   12    0     109.954    110.422     -0.468      0.005      1.096
 CL4  C3 #17     CL6   12    1   12    0     107.129    110.422     -3.293      0.266      1.096
 CL5  C3 #17     CL6   12    1   12    0     107.348    110.422     -3.074      0.232      1.096
 S3   C4 #18     CL7   15    1   12    0     107.034    111.064     -4.030      0.420      1.146
 S3   C4 #18     CL8   15    1   12    0     112.318    111.064      1.254      0.039      1.146
 S3   C4 #18     CL9   15    1   12    0     112.976    111.064      1.912      0.091      1.146
 CL7  C4 #18     CL8   12    1   12    0     106.933    110.422     -3.489      0.300      1.096
 CL7  C4 #18     CL9   12    1   12    0     107.030    110.422     -3.392      0.283      1.096
 CL8  C4 #18     CL9   12    1   12    0     110.174    110.422     -0.248      0.001      1.096
 C1   C5 #19     C6     3   37   37    1     119.075    114.475      4.600      0.358      0.798
 C1   C5 #19     C10    3   37   37    1     122.000    114.475      7.525      0.939      0.798
 C6   C5 #19     C10   37   37   37    0     118.921    119.977     -1.056      0.016      0.669
 C5   C6 #20     C7    37   37   37    0     120.570    119.977      0.593      0.005      0.669
 C5   C6 #20     H1    37   37    5    0     120.660    120.571      0.089      0.000      0.563
 C7   C6 #20     H1    37   37    5    0     118.769    120.571     -1.802      0.041      0.563
 C6   C7 #21     C8    37   37   37    0     119.986    119.977      0.009      0.000      0.669
 C6   C7 #21     H2    37   37    5    0     119.907    120.571     -0.664      0.005      0.563
 C8   C7 #21     H2    37   37    5    0     120.107    120.571     -0.464      0.003      0.563
 C7   C8 #22     C9    37   37   37    0     119.943    119.977     -0.034      0.000      0.669
 C7   C8 #22     H3    37   37    5    0     119.992    120.571     -0.578      0.004      0.563
 C9   C8 #22     H3    37   37    5    0     120.064    120.571     -0.507      0.003      0.563
 C8   C9 #23     C10   37   37   37    0     120.195    119.977      0.218      0.001      0.669
 C8   C9 #23     H4    37   37    5    0     119.852    120.571     -0.719      0.006      0.563
 C10  C9 #23     H4    37   37    5    0     119.952    120.571     -0.619      0.005      0.563
 C5   C10 #24    C9    37   37   37    0     120.382    119.977      0.405      0.002      0.669
 C5   C10 #24    H5    37   37    5    0     121.549    120.571      0.978      0.012      0.563
 C9   C10 #24    H5    37   37    5    0     118.067    120.571     -2.504      0.079      0.563

     TOTAL ANGLE STRAIN ENERGY =    14.8790


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C2     9   15    1    0      95.100      5.286     -0.004     -0.015      0.300
 C2   S1 #1      N1     1   15    9    0      95.100      5.286      0.039      0.154      0.300
 N2   S2 #2      C3    40   15    1    0     102.275      7.632      0.032      0.186      0.300
 C3   S2 #2      N2     1   15   40    0     102.275      7.632      0.018      0.102      0.300
 N2   S3 #3      C4    40   15    1    0     101.766      7.123      0.034      0.183      0.300
 C4   S3 #3      N2     1   15   40    0     101.766      7.123      0.030      0.163      0.300
 S1   N1 #13     C1    15    9    3    0     123.176     12.396     -0.004     -0.058      0.500
 C1   N1 #13     S1     3    9   15    0     123.176     12.396      0.015      0.136      0.300
 S2   N2 #14     S3    15   40   15    0     117.303     -4.194      0.032     -0.170      0.500
 S3   N2 #14     S2    15   40   15    0     117.303     -4.194      0.034     -0.179      0.500
 S2   N2 #14     C1    15   40    3    0     122.214      4.343      0.032      0.176      0.500
 C1   N2 #14     S2     3   40   15    0     122.214      4.343      0.047      0.155      0.300
 S3   N2 #14     C1    15   40    3    0     120.130      2.259      0.034      0.096      0.500
 C1   N2 #14     S3     3   40   15    0     120.130      2.259      0.047      0.081      0.300
 N1   C1 #15     N2     9    3   40    0     130.005      1.927      0.015      0.048      0.680
 N2   C1 #15     N1    40    3    9    0     130.005      1.927      0.047      0.060      0.260
 N1   C1 #15     C5     9    3   37    2     112.043     -7.526      0.015     -0.083      0.300
 C5   C1 #15     N1    37    3    9    2     112.043     -7.526      0.072     -0.406      0.300
 N2   C1 #15     C5    40    3   37    1     117.949     -0.841      0.047     -0.030      0.300
 C5   C1 #15     N2    37    3   40    1     117.949     -0.841      0.072     -0.045      0.300
 S1   C2 #16     CL1   15    1   12    0     111.248      0.184      0.039      0.009      0.500
 CL1  C2 #16     S1    12    1   15    0     111.248      0.184      0.017      0.004      0.500
 S1   C2 #16     CL2   15    1   12    0     111.532      0.468      0.039      0.023      0.500
 CL2  C2 #16     S1    12    1   15    0     111.532      0.468      0.017      0.010      0.500
 S1   C2 #16     CL3   15    1   12    0     108.085     -2.979      0.039     -0.144      0.500
 CL3  C2 #16     S1    12    1   15    0     108.085     -2.979      0.026     -0.099      0.500
 CL1  C2 #16     CL2   12    1   12    0     110.001     -0.421      0.017     -0.009      0.508
 CL2  C2 #16     CL1   12    1   12    0     110.001     -0.421      0.017     -0.009      0.508
 CL1  C2 #16     CL3   12    1   12    0     107.886     -2.536      0.017     -0.055      0.508
 CL3  C2 #16     CL1   12    1   12    0     107.886     -2.536      0.026     -0.085      0.508
 CL2  C2 #16     CL3   12    1   12    0     107.942     -2.480      0.017     -0.053      0.508
 CL3  C2 #16     CL2   12    1   12    0     107.942     -2.480      0.026     -0.083      0.508
 S2   C3 #17     CL4   15    1   12    0     111.435      0.371      0.018      0.008      0.500
 CL4  C3 #17     S2    12    1   15    0     111.435      0.371      0.015      0.007      0.500
 S2   C3 #17     CL5   15    1   12    0     112.948      1.884      0.018      0.042      0.500
 CL5  C3 #17     S2    12    1   15    0     112.948      1.884      0.008      0.019      0.500
 S2   C3 #17     CL6   15    1   12    0     107.747     -3.317      0.018     -0.074      0.500
 CL6  C3 #17     S2    12    1   15    0     107.747     -3.317      0.030     -0.123      0.500
 CL4  C3 #17     CL5   12    1   12    0     109.954     -0.468      0.015     -0.009      0.508
 CL5  C3 #17     CL4   12    1   12    0     109.954     -0.468      0.008     -0.005      0.508
 CL4  C3 #17     CL6   12    1   12    0     107.129     -3.293      0.015     -0.061      0.508
 CL6  C3 #17     CL4   12    1   12    0     107.129     -3.293      0.030     -0.124      0.508
 CL5  C3 #17     CL6   12    1   12    0     107.348     -3.074      0.008     -0.032      0.508
 CL6  C3 #17     CL5   12    1   12    0     107.348     -3.074      0.030     -0.116      0.508
 S3   C4 #18     CL7   15    1   12    0     107.034     -4.030      0.030     -0.154      0.500
 CL7  C4 #18     S3    12    1   15    0     107.034     -4.030      0.034     -0.174      0.500
 S3   C4 #18     CL8   15    1   12    0     112.318      1.254      0.030      0.048      0.500
 CL8  C4 #18     S3    12    1   15    0     112.318      1.254      0.011      0.017      0.500
 S3   C4 #18     CL9   15    1   12    0     112.976      1.912      0.030      0.073      0.500
 CL9  C4 #18     S3    12    1   15    0     112.976      1.912      0.010      0.024      0.500
 CL7  C4 #18     CL8   12    1   12    0     106.933     -3.489      0.034     -0.153      0.508
 CL8  C4 #18     CL7   12    1   12    0     106.933     -3.489      0.011     -0.048      0.508
 CL7  C4 #18     CL9   12    1   12    0     107.030     -3.392      0.034     -0.149      0.508
 CL9  C4 #18     CL7   12    1   12    0     107.030     -3.392      0.010     -0.043      0.508
 CL8  C4 #18     CL9   12    1   12    0     110.174     -0.248      0.011     -0.003      0.508
 CL9  C4 #18     CL8   12    1   12    0     110.174     -0.248      0.010     -0.003      0.508
 C1   C5 #19     C6     3   37   37    1     119.075      4.600      0.072      0.148      0.179
 C6   C5 #19     C1    37   37    3    1     119.075      4.600      0.030      0.075      0.217
 C1   C5 #19     C10    3   37   37    1     122.000      7.525      0.072      0.242      0.179
 C10  C5 #19     C1    37   37    3    1     122.000      7.525      0.026      0.106      0.217
 C6   C5 #19     C10   37   37   37    0     118.921     -1.056      0.030      0.033     -0.411
 C10  C5 #19     C6    37   37   37    0     118.921     -1.056      0.026      0.028     -0.411
 C5   C6 #20     C7    37   37   37    0     120.570      0.593      0.030     -0.018     -0.411
 C7   C6 #20     C5    37   37   37    0     120.570      0.593      0.022     -0.014     -0.411
 C5   C6 #20     H1    37   37    5    0     120.660      0.089      0.030      0.002      0.250
 H1   C6 #20     C5     5   37   37    0     120.660      0.089      0.004      0.000      0.279
 C7   C6 #20     H1    37   37    5    0     118.769     -1.802      0.022     -0.025      0.250
 H1   C6 #20     C7     5   37   37    0     118.769     -1.802      0.004     -0.005      0.279
 C6   C7 #21     C8    37   37   37    0     119.986      0.009      0.022      0.000     -0.411
 C8   C7 #21     C6    37   37   37    0     119.986      0.009      0.019      0.000     -0.411
 C6   C7 #21     H2    37   37    5    0     119.907     -0.664      0.022     -0.009      0.250
 H2   C7 #21     C6     5   37   37    0     119.907     -0.664      0.003     -0.002      0.279
 C8   C7 #21     H2    37   37    5    0     120.107     -0.464      0.019     -0.005      0.250
 H2   C7 #21     C8     5   37   37    0     120.107     -0.464      0.003     -0.001      0.279
 C7   C8 #22     C9    37   37   37    0     119.943     -0.034      0.019      0.001     -0.411
 C9   C8 #22     C7    37   37   37    0     119.943     -0.034      0.019      0.001     -0.411
 C7   C8 #22     H3    37   37    5    0     119.992     -0.578      0.019     -0.007      0.250
 H3   C8 #22     C7     5   37   37    0     119.992     -0.578      0.003     -0.001      0.279
 C9   C8 #22     H3    37   37    5    0     120.064     -0.507      0.019     -0.006      0.250
 H3   C8 #22     C9     5   37   37    0     120.064     -0.507      0.003     -0.001      0.279
 C8   C9 #23     C10   37   37   37    0     120.195      0.218      0.019     -0.004     -0.411
 C10  C9 #23     C8    37   37   37    0     120.195      0.218      0.024     -0.005     -0.411
 C8   C9 #23     H4    37   37    5    0     119.852     -0.719      0.019     -0.009      0.250
 H4   C9 #23     C8     5   37   37    0     119.852     -0.719      0.004     -0.002      0.279
 C10  C9 #23     H4    37   37    5    0     119.952     -0.619      0.024     -0.009      0.250
 H4   C9 #23     C10    5   37   37    0     119.952     -0.619      0.004     -0.002      0.279
 C5   C10 #24    C9    37   37   37    0     120.382      0.405      0.026     -0.011     -0.411
 C9   C10 #24    C5    37   37   37    0     120.382      0.405      0.024     -0.010     -0.411
 C5   C10 #24    H5    37   37    5    0     121.549      0.978      0.026      0.016      0.250
 H5   C10 #24    C5     5   37   37    0     121.549      0.978     -0.001     -0.001      0.279
 C9   C10 #24    H5    37   37    5    0     118.067     -2.504      0.024     -0.037      0.250
 H5   C10 #24    C9     5   37   37    0     118.067     -2.504     -0.001      0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5019


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   N2   S3   C1 #15        15 40 15  3         5.771      -0.004     -0.005
 S2   N2   C1   S3 #3         15 40  3 15        -6.062      -0.004     -0.005
 S3   N2   C1   S2 #2         15 40  3 15         5.930      -0.004     -0.005
 N1   C1   N2   C5 #19         9  3 40 37         0.568       0.001      0.130
 N1   C1   C5   N2 #14         9  3 37 40        -0.470       0.001      0.130
 N2   C1   C5   N1 #13        40  3 37  9         0.493       0.001      0.130
 C1   C5   C6   C10 #24        3 37 37 37         0.629       0.000      0.027
 C1   C5   C10  C6 #20         3 37 37 37        -0.649       0.000      0.027
 C6   C5   C10  C1 #15        37 37 37  3         0.629       0.000      0.027
 C5   C6   C7   H1 #25        37 37 37  5         0.401       0.000      0.015
 C5   C6   H1   C7 #21        37 37  5 37        -0.402       0.000      0.015
 C7   C6   H1   C5 #19        37 37  5 37         0.394       0.000      0.015
 C6   C7   C8   H2 #26        37 37 37  5        -0.122       0.000      0.015
 C6   C7   H2   C8 #22        37 37  5 37         0.122       0.000      0.015
 C8   C7   H2   C6 #20        37 37  5 37        -0.122       0.000      0.015
 C7   C8   C9   H3 #27        37 37 37  5        -0.259       0.000      0.015
 C7   C8   H3   C9 #23        37 37  5 37         0.259       0.000      0.015
 C9   C8   H3   C7 #21        37 37  5 37        -0.259       0.000      0.015
 C8   C9   C10  H4 #28        37 37 37  5        -0.249       0.000      0.015
 C8   C9   H4   C10 #24       37 37  5 37         0.248       0.000      0.015
 C10  C9   H4   C8 #22        37 37  5 37        -0.249       0.000      0.015
 C5   C10  C9   H5 #29        37 37 37  5         0.435       0.000      0.015
 C5   C10  H5   C9 #23        37 37  5 37        -0.441       0.000      0.015
 C9   C10  H5   C5 #19        37 37  5 37         0.426       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0081


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #13     C1 #15     N2       15   9   3  40     0       6.768     0.222   0.000  16.000   0.000
 S1   N1 #13     C1 #15     C5       15   9   3  37     0    -172.619     0.264   0.000  16.000   0.000
 S2   N2 #14     S3 #3      C4       15  40  15   1     0     -98.513     0.303   0.000   0.000   0.424
 S2   N2 #14     C1 #15     N1       15  40   3   9     0      43.181     1.826   0.000   3.900   0.000
 S2   N2 #14     C1 #15     C5       15  40   3  37     2    -137.463     1.645   0.000   3.600   0.000
 S3   N2 #14     S2 #2      C3       15  40  15   1     0    -108.110     0.384   0.000   0.000   0.424
 S3   N2 #14     C1 #15     N1       15  40   3   9     0    -129.805     2.302   0.000   3.900   0.000
 S3   N2 #14     C1 #15     C5       15  40   3  37     2      49.551     2.085   0.000   3.600   0.000
 CL1  C2 #16     S1 #1      N1       12   1  15   9     0      62.442     0.002   0.000   0.000   0.400
 CL2  C2 #16     S1 #1      N1       12   1  15   9     0     -60.784     0.000   0.000   0.000   0.400
 CL3  C2 #16     S1 #1      N1       12   1  15   9     0    -179.288     0.000   0.000   0.000   0.400
 CL4  C3 #17     S2 #2      N2       12   1  15  40     0      62.902     0.002   0.000   0.000   0.400
 CL5  C3 #17     S2 #2      N2       12   1  15  40     0     -61.457     0.001   0.000   0.000   0.400
 CL6  C3 #17     S2 #2      N2       12   1  15  40     0    -179.848     0.000   0.000   0.000   0.400
 CL7  C4 #18     S3 #3      N2       12   1  15  40     0     174.303     0.009   0.000   0.000   0.400
 CL8  C4 #18     S3 #3      N2       12   1  15  40     0     -68.630     0.020   0.000   0.000   0.400
 CL9  C4 #18     S3 #3      N2       12   1  15  40     0      56.747     0.003   0.000   0.000   0.400
 N1   C1 #15     C5 #19     C6        9   3  37  37     1      31.273     0.674   0.000   2.500   0.000
 N1   C1 #15     C5 #19     C10       9   3  37  37     1    -147.985     0.703   0.000   2.500   0.000
 N2   C1 #15     C5 #19     C6       40   3  37  37     1    -148.196     0.694   0.000   2.500   0.000
 N2   C1 #15     C5 #19     C10      40   3  37  37     1      32.547     0.724   0.000   2.500   0.000
 C1   N1 #13     S1 #1      C2        3   9  15   1     0    -171.010     0.035   0.000   1.423   0.000
 C1   N2 #14     S2 #2      C3        3  40  15   1     0      78.716     0.094   0.000   0.000   0.424
 C1   N2 #14     S3 #3      C4        3  40  15   1     0      74.811     0.061   0.000   0.000   0.424
 C1   C5 #19     C6 #20     C7        3  37  37  37     0    -179.922     0.000   0.000   7.000   0.000
 C1   C5 #19     C6 #20     H1        3  37  37   5     0       0.544     0.001   0.000   7.000   0.000
 C1   C5 #19     C10 #24    C9        3  37  37  37     0     179.860     0.000   0.000   7.000   0.000
 C1   C5 #19     C10 #24    H5        3  37  37   5     0       0.371     0.000   0.000   7.000   0.000
 C5   C6 #20     C7 #21     C8       37  37  37  37     0       0.284     0.000   0.000   7.000   0.000
 C5   C6 #20     C7 #21     H2       37  37  37   5     0    -179.857     0.000   0.000   7.000   0.000
 C5   C10 #24    C9 #23     C8       37  37  37  37     0      -0.205     0.000   0.000   7.000   0.000
 C5   C10 #24    C9 #23     H4       37  37  37   5     0    -179.918     0.000   0.000   7.000   0.000
 C6   C5 #19     C10 #24    C9       37  37  37  37     0       0.601     0.001   0.000   7.000   0.000
 C6   C5 #19     C10 #24    H5       37  37  37   5     0    -178.888     0.003   0.000   7.000   0.000
 C6   C7 #21     C8 #22     C9       37  37  37  37     0       0.123     0.000   0.000   7.000   0.000
 C6   C7 #21     C8 #22     H3       37  37  37   5     0     179.824     0.000   0.000   7.000   0.000
 C7   C6 #20     C5 #19     C10      37  37  37  37     0      -0.641     0.001   0.000   7.000   0.000
 C7   C8 #22     C9 #23     C10      37  37  37  37     0      -0.162     0.000   0.000   7.000   0.000
 C7   C8 #22     C9 #23     H4       37  37  37   5     0     179.551     0.000   0.000   7.000   0.000
 C8   C7 #21     C6 #20     H1       37  37  37   5     0     179.826     0.000   0.000   7.000   0.000
 C8   C9 #23     C10 #24    H5       37  37  37   5     0     179.301     0.001   0.000   7.000   0.000
 C9   C8 #22     C7 #21     H2       37  37  37   5     0    -179.736     0.000   0.000   7.000   0.000
 C10  C5 #19     C6 #20     H1       37  37  37   5     0     179.825     0.000   0.000   7.000   0.000
 C10  C9 #23     C8 #22     H3       37  37  37   5     0    -179.863     0.000   0.000   7.000   0.000
 H1   C6 #20     C7 #21     H2        5  37  37   5     0      -0.315     0.000   0.000   7.000   0.000
 H2   C7 #21     C8 #22     H3        5  37  37   5     0      -0.035     0.000   0.000   7.000   0.000
 H3   C8 #22     C9 #23     H4        5  37  37   5     0      -0.150     0.000   0.000   7.000   0.000
 H4   C9 #23     C10 #24    H5        5  37  37   5     0      -0.411     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    12.0603


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    97.943    23.170    75.617   -52.448    62.721    12.052

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.303    3.759    7.042   -3.283    3.201  4.369  0.268 
 S3 #3      S1 #1       4.509   -0.257    0.179   -0.436    2.354  4.369  0.268 
 CL1 #4     S2 #2       5.269   -0.112    0.015   -0.127    3.657  4.240  0.266 
 CL4 #7     S3 #3       3.799   -0.044    1.046   -1.090    5.054  4.240  0.266 
 CL5 #8     S1 #1       4.316   -0.262    0.212   -0.474    3.529  4.240  0.266 
 CL5 #8     S3 #3       4.786   -0.185    0.055   -0.240    4.022  4.240  0.266 
 CL5 #8     CL1 #4      4.385   -0.238    0.111   -0.349    6.296  4.089  0.276 
 CL7 #10    S2 #2       5.301   -0.108    0.014   -0.122    3.635  4.240  0.266 
 CL8 #11    S1 #1       4.085   -0.252    0.427   -0.679    3.726  4.240  0.266 
 CL8 #11    S2 #2       4.777   -0.187    0.056   -0.243    4.030  4.240  0.266 
 CL8 #11    CL2 #5      5.089   -0.115    0.015   -0.131    5.434  4.089  0.276 
 CL9 #12    S1 #1       3.909   -0.166    0.739   -0.905    3.892  4.240  0.266 
 CL9 #12    S2 #2       3.579    0.509    2.113   -1.604    5.361  4.240  0.266 
 N1 #13     S2 #2       3.311    0.712    1.764   -1.052    7.783  4.127  0.126 
 N1 #13     S3 #3       3.835   -0.090    0.317   -0.406    6.733  4.127  0.126 
 N1 #13     CL1 #4      3.154    0.850    2.036   -1.186   11.721  3.952  0.137 
 N1 #13     CL2 #5      3.138    0.927    2.154   -1.226   11.781  3.952  0.137 
 N1 #13     CL3 #6      4.227   -0.119    0.057   -0.177    8.781  3.952  0.137 
 N1 #13     CL5 #8      3.636   -0.082    0.391   -0.473   13.586  3.952  0.137 
 N1 #13     CL8 #11     3.603   -0.065    0.437   -0.502   13.709  3.952  0.137 
 N1 #13     CL9 #12     4.346   -0.107    0.040   -0.147   11.391  3.952  0.137 
 N2 #14     S1 #1       3.147    1.821    3.412   -1.591    1.321  4.162  0.130 
 N2 #14     CL4 #7      3.325    0.379    1.299   -0.920    2.268  3.995  0.139 
 N2 #14     CL5 #8      3.336    0.351    1.252   -0.901    2.261  3.995  0.139 
 N2 #14     CL6 #9      4.344   -0.114    0.047   -0.161    1.742  3.995  0.139 
 N2 #14     CL7 #10     4.340   -0.114    0.048   -0.162    1.744  3.995  0.139 
 N2 #14     CL8 #11     3.416    0.181    0.954   -0.773    2.209  3.995  0.139 
 N2 #14     CL9 #12     3.279    0.514    1.521   -1.007    2.300  3.995  0.139 
 C1 #15     CL1 #4      4.272   -0.123    0.066   -0.189   -9.220  4.038  0.136 
 C1 #15     CL2 #5      4.372   -0.113    0.049   -0.162   -9.011  4.038  0.136 
 C1 #15     CL4 #7      4.193   -0.129    0.084   -0.213   -9.392  4.038  0.136 
 C1 #15     CL5 #8      3.276    0.629    1.690   -1.061  -11.981  4.038  0.136 
 C1 #15     CL8 #11     3.270    0.652    1.727   -1.074  -12.003  4.038  0.136 
 C1 #15     CL9 #12     4.025   -0.137    0.142   -0.279   -9.780  4.038  0.136 
 C2 #16     S2 #2       4.951   -0.070    0.014   -0.084  -14.754  4.180  0.128 
 C2 #16     C1 #15      3.873   -0.067    0.090   -0.157   28.895  3.961  0.068 
 C3 #17     S1 #1       4.474   -0.111    0.053   -0.164  -12.918  4.180  0.128 
 C3 #17     S3 #3       3.916   -0.101    0.291   -0.392  -13.952  4.180  0.128 
 C3 #17     N1 #13      4.104   -0.062    0.032   -0.094  -45.723  3.867  0.069 
 C3 #17     C1 #15      3.442    0.045    0.383   -0.338   32.462  3.961  0.068 
 C4 #18     S1 #1       4.318   -0.123    0.084   -0.207  -13.380  4.180  0.128 
 C4 #18     S2 #2       3.801   -0.056    0.420   -0.476  -14.369  4.180  0.128 
 C4 #18     N1 #13      4.052   -0.064    0.038   -0.102  -46.309  3.867  0.069 
 C4 #18     C1 #15      3.367    0.105    0.495   -0.390   33.175  3.961  0.068 
 C5 #19     S1 #1       3.958   -0.086    0.363   -0.450   -0.857  4.286  0.134 
 C5 #19     S2 #2       3.998   -0.100    0.321   -0.421   -1.071  4.286  0.134 
 C5 #19     S3 #3       3.214    2.081    3.803   -1.722   -1.328  4.286  0.134 
 C5 #19     CL1 #4      4.977   -0.069    0.012   -0.081   -1.651  4.142  0.136 
 C5 #19     CL2 #5      4.919   -0.074    0.014   -0.088   -1.671  4.142  0.136 
 C5 #19     CL4 #7      4.536   -0.108    0.042   -0.150   -1.810  4.142  0.136 
 C5 #19     CL5 #8      3.770   -0.061    0.443   -0.504   -2.173  4.142  0.136 
 C5 #19     CL8 #11     3.672    0.010    0.608   -0.598   -2.230  4.142  0.136 
 C5 #19     C3 #17      4.252   -0.062    0.038   -0.101    7.319  4.075  0.067 
 C5 #19     C4 #18      4.077   -0.067    0.066   -0.133    7.630  4.075  0.067 
 C6 #20     S1 #1       4.377   -0.131    0.102   -0.233    1.800  4.286  0.134 
 C6 #20     S3 #3       4.285   -0.134    0.134   -0.268    2.321  4.286  0.134 
 C6 #20     CL2 #5      4.418   -0.120    0.059   -0.179    3.233  4.142  0.136 
 C6 #20     CL5 #8      4.887   -0.076    0.016   -0.092    2.926  4.142  0.136 
 C6 #20     CL8 #11     3.774   -0.063    0.438   -0.501    3.778  4.142  0.136 
 C6 #20     N1 #13      2.779    2.645    4.071   -1.426    6.866  4.015  0.066 
 C6 #20     N2 #14      3.735   -0.042    0.190   -0.232    1.046  4.055  0.068 
 C7 #21     CL8 #11     4.772   -0.086    0.021   -0.108    2.996  4.142  0.136 
 C7 #21     N1 #13      4.150   -0.064    0.043   -0.107    6.167  4.015  0.066 
 C7 #21     C1 #15      3.822   -0.050    0.160   -0.210   -3.993  4.095  0.067 
 C8 #22     C1 #15      4.335   -0.060    0.032   -0.092   -4.701  4.095  0.067 
 C8 #22     C5 #19      2.806    3.804    5.608   -1.804   -1.127  4.193  0.068 
 C9 #23     S3 #3       4.512   -0.122    0.069   -0.191    2.205  4.286  0.134 
 C9 #23     CL4 #7      4.935   -0.073    0.014   -0.086    2.898  4.142  0.136 
 C9 #23     CL5 #8      4.836   -0.081    0.018   -0.099    2.957  4.142  0.136 
 C9 #23     N2 #14      4.385   -0.057    0.025   -0.081    1.190  4.055  0.068 
 C9 #23     C1 #15      3.843   -0.054    0.149   -0.203   -3.971  4.095  0.067 
 C9 #23     C6 #20      2.786    4.084    5.974   -1.890    1.976  4.193  0.068 
 C10 #24    S1 #1       5.133   -0.069    0.013   -0.082    1.538  4.286  0.134 
 C10 #24    S2 #2       4.343   -0.132    0.113   -0.245    2.291  4.286  0.134 
 C10 #24    S3 #3       3.378    1.019    2.272   -1.253    2.935  4.286  0.134 
 C10 #24    CL4 #7      3.902   -0.113    0.290   -0.403    3.655  4.142  0.136 
 C10 #24    CL5 #8      3.740   -0.042    0.489   -0.531    3.812  4.142  0.136 
 C10 #24    CL8 #11     4.628   -0.100    0.032   -0.132    3.088  4.142  0.136 
 C10 #24    N1 #13      3.595   -0.010    0.263   -0.273    5.330  4.015  0.066 
 C10 #24    N2 #14      3.014    1.189    2.115   -0.927    1.292  4.055  0.068 
 C10 #24    C3 #17      4.142   -0.066    0.054   -0.120  -13.070  4.075  0.067 
 C10 #24    C4 #18      4.697   -0.042    0.010   -0.052  -11.542  4.075  0.067 
 C10 #24    C7 #21      2.791    4.008    5.875   -1.867    1.972  4.193  0.068 
 H1 #25     S1 #1       3.908   -0.045    0.048   -0.092   -2.013  3.929  0.044 
 H1 #25     CL2 #5      3.463   -0.039    0.126   -0.165   -4.111  3.713  0.053 
 H1 #25     CL8 #11     3.522   -0.046    0.102   -0.148   -4.044  3.713  0.053 
 H1 #25     N1 #13      2.514    0.795    1.313   -0.518  -10.101  3.489  0.031 
 H1 #25     C1 #15      2.731    0.415    0.763   -0.348    5.558  3.633  0.027 
 H1 #25     C8 #22      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H1 #25     C9 #23      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H1 #25     C10 #24     3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #26     C5 #19      3.415   -0.006    0.091   -0.097    0.929  3.793  0.025 
 H2 #26     C9 #23      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H2 #26     C10 #24     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #26     H1 #25      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H3 #27     C5 #19      3.894   -0.024    0.018   -0.041    1.089  3.793  0.025 
 H3 #27     C6 #20      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #27     C10 #24     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #27     H2 #26      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H4 #28     C5 #19      3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H4 #28     C6 #20      3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4 #28     C7 #21      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #28     H3 #27      2.479    0.054    0.194   -0.139    2.215  2.970  0.022 
 H5 #29     S2 #2       3.826   -0.043    0.062   -0.106   -2.596  3.929  0.044 
 H5 #29     S3 #3       3.109    0.319    0.725   -0.407   -3.185  3.929  0.044 
 H5 #29     CL4 #7      2.866    0.548    1.111   -0.562   -4.953  3.713  0.053 
 H5 #29     CL5 #8      3.284    0.007    0.241   -0.234   -4.333  3.713  0.053 
 H5 #29     N2 #14      2.773    0.276    0.578   -0.302   -1.870  3.563  0.030 
 H5 #29     C1 #15      2.802    0.292    0.588   -0.296    5.421  3.633  0.027 
 H5 #29     C3 #17      3.384   -0.023    0.061   -0.084   15.956  3.599  0.028 
 H5 #29     C6 #20      3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H5 #29     C7 #21      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #29     C8 #22      3.386   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H5 #29     H4 #28      2.450    0.071    0.222   -0.151    2.241  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: MAPMIP03
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N6 #1        40    N7 #2        54    C1 #3         2    C2 #4         2
 C3 #5         2    C4 #6         2    C5 #7         3    C8 #8         1
 C9 #9         1    C10 #10       1    C11 #11       1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H81 #17       5    H82 #18       5    H83 #19       5    H91 #20       5
 H92 #21       5    H93 #22       5    H101 #23      5    H102 #24      5
 H103 #25      5    H111 #26      5    H112 #27      5    H113 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N6 #1       NC=C   N7 #2       N+=C   C1 #3       C=C    C2 #4       C=C 
 C3 #5       C=C    C4 #6       C=C    C5 #7       C=N    C8 #8       CR  
 C9 #9       CR     C10 #10     CR     C11 #11     CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H81 #17     HC     H82 #18     HC     H83 #19     HC     H91 #20     HC  
 H92 #21     HC     H93 #22     HC     H101 #23    HC     H102 #24    HC  
 H103 #25    HC     H111 #26    HC     H112 #27    HC     H113 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N6 #1     -0.838    N7 #2     -0.092    C1 #3     -0.050    C2 #4     -0.150
 C3 #5     -0.150    C4 #6     -0.136    C5 #7      0.326    C8 #8      0.369
 C9 #9      0.369    C10 #10    0.346    C11 #11    0.346    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    H5 #16     0.060
 H81 #17    0.000    H82 #18    0.000    H83 #19    0.000    H91 #20    0.000
 H92 #21    0.000    H93 #22    0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H111 #26   0.000    H112 #27   0.000    H113 #28   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N6 #1      0.000    N7 #2      1.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H81 #17    0.000    H82 #18    0.000    H83 #19    0.000    H91 #20    0.000
 H92 #21    0.000    H93 #22    0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H111 #26   0.000    H112 #27   0.000    H113 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.02492
 
 Bond Stretching          1.24592
 Angle Bending            4.09323
 Out-of-Plane Bending    -0.07726
 Stretch-Bend             0.47327
 Bond Torsion
     Rotatable Bonds     -1.61223
     Ring Bonds           0.00000
     Total Torsion       -1.61223
 Nonbonded
     vdW Repulsion       38.13248
     vdW Attraction     -19.77933
     Net vdW             18.35315
 Electrostatic           11.54885
 
     RMS gradient =  2.53E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N6 #1      C1 #3         40    2     0      1.387    1.370    0.017     0.129     6.110
 N6 #1      C8 #8         40    1     0      1.467    1.446    0.021     0.151     4.922
 N6 #1      C9 #9         40    1     0      1.464    1.446    0.018     0.115     4.922
 N7 #2      C5 #7         54    3     0      1.292    1.280    0.012     0.106    10.333
 N7 #2      C10 #10       54    1     0      1.490    1.461    0.029     0.251     4.267
 N7 #2      C11 #11       54    1     0      1.489    1.461    0.028     0.228     4.267
 C1 #3      C2 #4          2    2     0      1.341    1.333    0.008     0.038     9.505
 C1 #3      H1 #12         2    5     0      1.090    1.083    0.007     0.018     5.170
 C2 #4      C3 #5          2    2     1      1.447    1.430    0.017     0.107     5.310
 C2 #4      H2 #13         2    5     0      1.086    1.083    0.003     0.004     5.170
 C3 #5      C4 #6          2    2     0      1.340    1.333    0.007     0.037     9.505
 C3 #5      H3 #14         2    5     0      1.090    1.083    0.007     0.016     5.170
 C4 #6      C5 #7          2    3     1      1.478    1.468    0.010     0.032     4.565
 C4 #6      H4 #15         2    5     0      1.084    1.083    0.001     0.001     5.170
 C5 #7      H5 #16         3    5     0      1.104    1.101    0.003     0.004     4.650
 C8 #8      H81 #17        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      H82 #18        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #8      H83 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H91 #20        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #9      H92 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H93 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #10    H101 #23       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #10    H102 #24       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #10    H103 #25       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    H111 #26       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    H112 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #11    H113 #28       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.2459


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N6 #1      C8     2   40    1    0     120.498    118.873      1.625      0.057      0.998
 C1   N6 #1      C9     2   40    1    0     122.777    118.873      3.904      0.324      0.998
 C8   N6 #1      C9     1   40    1    0     114.333    113.703      0.630      0.009      1.064
 C5   N7 #2      C10    3   54    1    0     120.385    124.083     -3.698      0.217      0.707
 C5   N7 #2      C11    3   54    1    0     123.375    124.083     -0.708      0.008      0.707
 C10  N7 #2      C11    1   54    1    0     116.240    121.439     -5.199      0.567      0.923
 N6   C1 #3      C2    40    2    2    0     129.015    126.830      2.185      0.080      0.773
 N6   C1 #3      H1    40    2    5    0     111.575    112.322     -0.747      0.007      0.568
 C2   C1 #3      H1     2    2    5    0     119.406    121.004     -1.598      0.030      0.535
 C1   C2 #4      C3     2    2    2    1     122.868    121.550      1.318      0.028      0.747
 C1   C2 #4      H2     2    2    5    0     119.212    121.004     -1.792      0.038      0.535
 C3   C2 #4      H2     2    2    5    1     117.918    118.442     -0.524      0.003      0.463
 C2   C3 #5      C4     2    2    2    1     122.450    121.550      0.900      0.013      0.747
 C2   C3 #5      H3     2    2    5    1     116.057    118.442     -2.385      0.059      0.463
 C4   C3 #5      H3     2    2    5    0     121.493    121.004      0.489      0.003      0.535
 C3   C4 #6      C5     2    2    3    1     118.219    111.297      6.922      0.545      0.545
 C3   C4 #6      H4     2    2    5    0     121.099    121.004      0.095      0.000      0.535
 C5   C4 #6      H4     3    2    5    1     120.682    117.291      3.391      0.120      0.487
 N7   C5 #7      C4    54    3    2    1     125.753    118.588      7.165      1.082      1.012
 N7   C5 #7      H5    54    3    5    0     117.677    115.471      2.206      0.086      0.816
 C4   C5 #7      H5     2    3    5    1     116.570    115.350      1.220      0.029      0.901
 N6   C8 #8      H81   40    1    5    0     111.034    109.870      1.164      0.021      0.719
 N6   C8 #8      H82   40    1    5    0     111.260    109.870      1.390      0.030      0.719
 N6   C8 #8      H83   40    1    5    0     110.103    109.870      0.233      0.001      0.719
 H81  C8 #8      H82    5    1    5    0     107.042    108.836     -1.794      0.037      0.516
 H81  C8 #8      H83    5    1    5    0     108.717    108.836     -0.119      0.000      0.516
 H82  C8 #8      H83    5    1    5    0     108.582    108.836     -0.254      0.001      0.516
 N6   C9 #9      H91   40    1    5    0     110.832    109.870      0.962      0.014      0.719
 N6   C9 #9      H92   40    1    5    0     110.272    109.870      0.402      0.003      0.719
 N6   C9 #9      H93   40    1    5    0     111.662    109.870      1.792      0.050      0.719
 H91  C9 #9      H92    5    1    5    0     108.971    108.836      0.135      0.000      0.516
 H91  C9 #9      H93    5    1    5    0     106.886    108.836     -1.950      0.044      0.516
 H92  C9 #9      H93    5    1    5    0     108.097    108.836     -0.739      0.006      0.516
 N7   C10 #10    H101  54    1    5    0     108.030    106.973      1.057      0.021      0.874
 N7   C10 #10    H102  54    1    5    0     110.252    106.973      3.279      0.201      0.874
 N7   C10 #10    H103  54    1    5    0     108.031    106.973      1.058      0.021      0.874
 H101 C10 #10    H102   5    1    5    0     109.878    108.836      1.042      0.012      0.516
 H101 C10 #10    H103   5    1    5    0     110.729    108.836      1.893      0.040      0.516
 H102 C10 #10    H103   5    1    5    0     109.883    108.836      1.047      0.012      0.516
 N7   C11 #11    H111  54    1    5    0     108.525    106.973      1.552      0.046      0.874
 N7   C11 #11    H112  54    1    5    0     108.516    106.973      1.543      0.045      0.874
 N7   C11 #11    H113  54    1    5    0     109.251    106.973      2.278      0.098      0.874
 H111 C11 #11    H112   5    1    5    0     111.386    108.836      2.550      0.072      0.516
 H111 C11 #11    H113   5    1    5    0     109.558    108.836      0.722      0.006      0.516
 H112 C11 #11    H113   5    1    5    0     109.566    108.836      0.730      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.0932


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N6 #1      C8     2   40    1    0     120.498      1.625      0.017      0.021      0.300
 C8   N6 #1      C1     1   40    2    0     120.498      1.625      0.021      0.026      0.300
 C1   N6 #1      C9     2   40    1    0     122.777      3.904      0.017      0.051      0.300
 C9   N6 #1      C1     1   40    2    0     122.777      3.904      0.018      0.054      0.300
 C8   N6 #1      C9     1   40    1    0     114.333      0.630      0.021      0.010      0.300
 C9   N6 #1      C8     1   40    1    0     114.333      0.630      0.018      0.009      0.300
 C5   N7 #2      C10    3   54    1    0     120.385     -3.698      0.012      0.006     -0.051
 C10  N7 #2      C5     1   54    3    0     120.385     -3.698      0.029     -0.053      0.192
 C5   N7 #2      C11    3   54    1    0     123.375     -0.708      0.012      0.001     -0.051
 C11  N7 #2      C5     1   54    3    0     123.375     -0.708      0.028     -0.010      0.192
 C10  N7 #2      C11    1   54    1    0     116.240     -5.199      0.029     -0.115      0.300
 C11  N7 #2      C10    1   54    1    0     116.240     -5.199      0.028     -0.110      0.300
 N6   C1 #3      C2    40    2    2    0     129.015      2.185      0.017      0.037      0.390
 C2   C1 #3      N6     2    2   40    0     129.015      2.185      0.008      0.012      0.289
 N6   C1 #3      H1    40    2    5    0     111.575     -0.747      0.017     -0.015      0.463
 H1   C1 #3      N6     5    2   40    0     111.575     -0.747      0.007     -0.001      0.070
 C2   C1 #3      H1     2    2    5    0     119.406     -1.598      0.008     -0.006      0.207
 H1   C1 #3      C2     5    2    2    0     119.406     -1.598      0.007     -0.004      0.157
 C1   C2 #4      C3     2    2    2    1     122.868      1.318      0.008      0.005      0.219
 C3   C2 #4      C1     2    2    2    1     122.868      1.318      0.017      0.014      0.250
 C1   C2 #4      H2     2    2    5    0     119.212     -1.792      0.008     -0.007      0.207
 H2   C2 #4      C1     5    2    2    0     119.212     -1.792      0.003     -0.002      0.157
 C3   C2 #4      H2     2    2    5    1     117.918     -0.524      0.017     -0.006      0.267
 H2   C2 #4      C3     5    2    2    1     117.918     -0.524      0.003     -0.001      0.159
 C2   C3 #5      C4     2    2    2    1     122.450      0.900      0.017      0.010      0.250
 C4   C3 #5      C2     2    2    2    1     122.450      0.900      0.007      0.004      0.219
 C2   C3 #5      H3     2    2    5    1     116.057     -2.385      0.017     -0.027      0.267
 H3   C3 #5      C2     5    2    2    1     116.057     -2.385      0.007     -0.006      0.159
 C4   C3 #5      H3     2    2    5    0     121.493      0.489      0.007      0.002      0.207
 H3   C3 #5      C4     5    2    2    0     121.493      0.489      0.007      0.001      0.157
 C3   C4 #6      C5     2    2    3    2     118.219      6.922      0.007      0.020      0.155
 C5   C4 #6      C3     3    2    2    2     118.219      6.922      0.010      0.019      0.112
 C3   C4 #6      H4     2    2    5    0     121.099      0.095      0.007      0.000      0.207
 H4   C4 #6      C3     5    2    2    0     121.099      0.095      0.001      0.000      0.157
 C5   C4 #6      H4     3    2    5    1     120.682      3.391      0.010      0.022      0.264
 H4   C4 #6      C5     5    2    3    1     120.682      3.391      0.001      0.002      0.156
 N7   C5 #7      C4    54    3    2    1     125.753      7.165      0.012      0.065      0.300
 C4   C5 #7      N7     2    3   54    1     125.753      7.165      0.010      0.054      0.300
 N7   C5 #7      H5    54    3    5    0     117.677      2.206      0.012      0.014      0.210
 H5   C5 #7      N7     5    3   54    0     117.677      2.206      0.003      0.002      0.098
 C4   C5 #7      H5     2    3    5    1     116.570      1.220      0.010      0.012      0.407
 H5   C5 #7      C4     5    3    2    1     116.570      1.220      0.003      0.002      0.159
 N6   C8 #8      H81   40    1    5    0     111.034      1.164      0.021      0.021      0.335
 H81  C8 #8      N6     5    1   40    0     111.034      1.164      0.002      0.000      0.023
 N6   C8 #8      H82   40    1    5    0     111.260      1.390      0.021      0.025      0.335
 H82  C8 #8      N6     5    1   40    0     111.260      1.390      0.003      0.000      0.023
 N6   C8 #8      H83   40    1    5    0     110.103      0.233      0.021      0.004      0.335
 H83  C8 #8      N6     5    1   40    0     110.103      0.233      0.002      0.000      0.023
 H81  C8 #8      H82    5    1    5    0     107.042     -1.794      0.002     -0.001      0.115
 H82  C8 #8      H81    5    1    5    0     107.042     -1.794      0.003     -0.001      0.115
 H81  C8 #8      H83    5    1    5    0     108.717     -0.119      0.002      0.000      0.115
 H83  C8 #8      H81    5    1    5    0     108.717     -0.119      0.002      0.000      0.115
 H82  C8 #8      H83    5    1    5    0     108.582     -0.254      0.003      0.000      0.115
 H83  C8 #8      H82    5    1    5    0     108.582     -0.254      0.002      0.000      0.115
 N6   C9 #9      H91   40    1    5    0     110.832      0.962      0.018      0.015      0.335
 H91  C9 #9      N6     5    1   40    0     110.832      0.962      0.002      0.000      0.023
 N6   C9 #9      H92   40    1    5    0     110.272      0.402      0.018      0.006      0.335
 H92  C9 #9      N6     5    1   40    0     110.272      0.402      0.002      0.000      0.023
 N6   C9 #9      H93   40    1    5    0     111.662      1.792      0.018      0.028      0.335
 H93  C9 #9      N6     5    1   40    0     111.662      1.792      0.002      0.000      0.023
 H91  C9 #9      H92    5    1    5    0     108.971      0.135      0.002      0.000      0.115
 H92  C9 #9      H91    5    1    5    0     108.971      0.135      0.002      0.000      0.115
 H91  C9 #9      H93    5    1    5    0     106.886     -1.950      0.002     -0.001      0.115
 H93  C9 #9      H91    5    1    5    0     106.886     -1.950      0.002     -0.001      0.115
 H92  C9 #9      H93    5    1    5    0     108.097     -0.739      0.002      0.000      0.115
 H93  C9 #9      H92    5    1    5    0     108.097     -0.739      0.002     -0.001      0.115
 N7   C10 #10    H101  54    1    5    0     108.030      1.057      0.029      0.027      0.343
 H101 C10 #10    N7     5    1   54    0     108.030      1.057      0.000      0.000      0.016
 N7   C10 #10    H102  54    1    5    0     110.252      3.279      0.029      0.083      0.343
 H102 C10 #10    N7     5    1   54    0     110.252      3.279      0.000      0.000      0.016
 N7   C10 #10    H103  54    1    5    0     108.031      1.058      0.029      0.027      0.343
 H103 C10 #10    N7     5    1   54    0     108.031      1.058      0.000      0.000      0.016
 H101 C10 #10    H102   5    1    5    0     109.878      1.042      0.000      0.000      0.115
 H102 C10 #10    H101   5    1    5    0     109.878      1.042      0.000      0.000      0.115
 H101 C10 #10    H103   5    1    5    0     110.729      1.893      0.000      0.000      0.115
 H103 C10 #10    H101   5    1    5    0     110.729      1.893      0.000      0.000      0.115
 H102 C10 #10    H103   5    1    5    0     109.883      1.047      0.000      0.000      0.115
 H103 C10 #10    H102   5    1    5    0     109.883      1.047      0.000      0.000      0.115
 N7   C11 #11    H111  54    1    5    0     108.525      1.552      0.028      0.037      0.343
 H111 C11 #11    N7     5    1   54    0     108.525      1.552      0.000      0.000      0.016
 N7   C11 #11    H112  54    1    5    0     108.516      1.543      0.028      0.037      0.343
 H112 C11 #11    N7     5    1   54    0     108.516      1.543      0.000      0.000      0.016
 N7   C11 #11    H113  54    1    5    0     109.251      2.278      0.028      0.055      0.343
 H113 C11 #11    N7     5    1   54    0     109.251      2.278      0.001      0.000      0.016
 H111 C11 #11    H112   5    1    5    0     111.386      2.550      0.000      0.000      0.115
 H112 C11 #11    H111   5    1    5    0     111.386      2.550      0.000      0.000      0.115
 H111 C11 #11    H113   5    1    5    0     109.558      0.722      0.000      0.000      0.115
 H113 C11 #11    H111   5    1    5    0     109.558      0.722      0.001      0.000      0.115
 H112 C11 #11    H113   5    1    5    0     109.566      0.730      0.000      0.000      0.115
 H113 C11 #11    H112   5    1    5    0     109.566      0.730      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4733


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N6   C8   C9 #9          2 40  1  1        15.521      -0.026     -0.005
 C1   N6   C9   C8 #8          2 40  1  1       -15.916      -0.028     -0.005
 C8   N6   C9   C1 #3          1 40  1  2        14.658      -0.024     -0.005
 C5   N7   C10  C11 #11        3 54  1  1         0.000       0.000      0.020
 C5   N7   C11  C10 #10        3 54  1  1         0.000       0.000      0.020
 C10  N7   C11  C5 #7          1 54  1  3         0.000       0.000      0.020
 N6   C1   C2   H1 #12        40  2  2  5        -0.694       0.000      0.012
 N6   C1   H1   C2 #4         40  2  5  2         0.580       0.000      0.012
 C2   C1   H1   N6 #1          2  2  5 40        -0.619       0.000      0.012
 C1   C2   C3   H2 #13         2  2  2  5         0.319       0.000      0.013
 C1   C2   H2   C3 #5          2  2  5  2        -0.307       0.000      0.013
 C3   C2   H2   C1 #3          2  2  5  2         0.304       0.000      0.013
 C2   C3   C4   H3 #14         2  2  2  5        -0.203       0.000      0.013
 C2   C3   H3   C4 #6          2  2  5  2         0.191       0.000      0.013
 C4   C3   H3   C2 #4          2  2  5  2        -0.201       0.000      0.013
 C3   C4   C5   H4 #15         2  2  3  5         0.154       0.000      0.012
 C3   C4   H4   C5 #7          2  2  5  3        -0.158       0.000      0.012
 C5   C4   H4   C3 #5          3  2  5  2         0.157       0.000      0.012
 N7   C5   C4   H5 #16        54  3  2  5         0.000       0.000      0.081
 N7   C5   H5   C4 #6         54  3  5  2         0.000       0.000      0.081
 C4   C5   H5   N7 #2          2  3  5 54         0.000       0.000      0.081

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0773


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N6   C1 #3      C2 #4      C3       40   2   2   2     0     179.369     0.001   0.000  12.000   0.000
 N6   C1 #3      C2 #4      H2       40   2   2   5     0      -0.265     0.000   0.000  12.000   0.000
 N7   C5 #7      C4 #6      C3       54   3   2   2     1    -179.580     0.000   0.000   2.500   0.000
 N7   C5 #7      C4 #6      H4       54   3   2   5     1       0.242     0.000   0.000   2.500   0.000
 C1   N6 #1      C8 #8      H81       2  40   1   5     0     153.487     0.102   0.000   0.000   0.250
 C1   N6 #1      C8 #8      H82       2  40   1   5     0      34.374     0.097   0.000   0.000   0.250
 C1   N6 #1      C8 #8      H83       2  40   1   5     0     -86.058     0.099   0.000   0.000   0.250
 C1   N6 #1      C9 #9      H91       2  40   1   5     0     -52.782     0.009   0.000   0.000   0.250
 C1   N6 #1      C9 #9      H92       2  40   1   5     0      67.971     0.011   0.000   0.000   0.250
 C1   N6 #1      C9 #9      H93       2  40   1   5     0    -171.830     0.011   0.000   0.000   0.250
 C1   C2 #4      C3 #5      C4        2   2   2   2     1    -179.299     0.001   0.094   1.621   0.877
 C1   C2 #4      C3 #5      H3        2   2   2   5     1       0.476    -0.553   0.317   1.421  -0.870
 C2   C1 #3      N6 #1      C8        2   2  40   1     0     171.740     0.076   0.000   3.700   0.000
 C2   C1 #3      N6 #1      C9        2   2  40   1     0      10.298     0.118   0.000   3.700   0.000
 C2   C3 #5      C4 #6      C5        2   2   2   3     0     179.734     0.000   0.000  12.000   0.000
 C2   C3 #5      C4 #6      H4        2   2   2   5     0      -0.087     0.000   0.000  12.000   0.000
 C3   C2 #4      C1 #3      H1        2   2   2   5     0       0.166     0.000   0.000  12.000   0.000
 C3   C4 #6      C5 #7      H5        2   2   3   5     1       0.377    -0.885  -0.295   2.024  -0.590
 C4   C3 #5      C2 #4      H2        2   2   2   5     1       0.340    -0.553   0.317   1.421  -0.870
 C4   C5 #7      N7 #2      C10       2   3  54   1     0     179.980     0.000   0.000   8.000   0.000
 C4   C5 #7      N7 #2      C11       2   3  54   1     0       0.037     0.000   0.000   8.000   0.000
 C5   N7 #2      C10 #10    H101      3  54   1   5     0     120.159    -0.315   0.000   0.000  -0.315
 C5   N7 #2      C10 #10    H102      3  54   1   5     0       0.077    -0.315   0.000   0.000  -0.315
 C5   N7 #2      C10 #10    H103      3  54   1   5     0    -120.012    -0.315   0.000   0.000  -0.315
 C5   N7 #2      C11 #11    H111      3  54   1   5     0      60.456     0.000   0.000   0.000  -0.315
 C5   N7 #2      C11 #11    H112      3  54   1   5     0     -60.728     0.000   0.000   0.000  -0.315
 C5   N7 #2      C11 #11    H113      3  54   1   5     0     179.862     0.000   0.000   0.000  -0.315
 C5   C4 #6      C3 #5      H3        3   2   2   5     0      -0.028     0.000   0.000  12.000   0.000
 C8   N6 #1      C1 #3      H1        1  40   2   5     0      -9.006     0.091   0.000   3.700   0.000
 C8   N6 #1      C9 #9      H91       1  40   1   5     0     144.734     0.159   0.000   0.000   0.250
 C8   N6 #1      C9 #9      H92       1  40   1   5     0     -94.513     0.154   0.000   0.000   0.250
 C8   N6 #1      C9 #9      H93       1  40   1   5     0      25.686     0.153   0.000   0.000   0.250
 C9   N6 #1      C1 #3      H1        1  40   2   5     0    -170.448     0.102   0.000   3.700   0.000
 C9   N6 #1      C8 #8      H81       1  40   1   5     0     -43.591     0.043   0.000   0.000   0.250
 C9   N6 #1      C8 #8      H82       1  40   1   5     0    -162.704     0.048   0.000   0.000   0.250
 C9   N6 #1      C8 #8      H83       1  40   1   5     0      76.863     0.046   0.000   0.000   0.250
 C10  N7 #2      C5 #7      H5        1  54   3   5     0       0.025     0.000   0.000   8.000   0.000
 C10  N7 #2      C11 #11    H111      1  54   1   5     0    -119.489     0.000   0.000   0.000   0.000
 C10  N7 #2      C11 #11    H112      1  54   1   5     0     119.327     0.000   0.000   0.000   0.000
 C10  N7 #2      C11 #11    H113      1  54   1   5     0      -0.083     0.000   0.000   0.000   0.000
 C11  N7 #2      C5 #7      H5        1  54   3   5     0    -179.919     0.000   0.000   8.000   0.000
 C11  N7 #2      C10 #10    H101      1  54   1   5     0     -59.893     0.000   0.000   0.000   0.000
 C11  N7 #2      C10 #10    H102      1  54   1   5     0    -179.976     0.000   0.000   0.000   0.000
 C11  N7 #2      C10 #10    H103      1  54   1   5     0      59.936     0.000   0.000   0.000   0.000
 H1   C1 #3      C2 #4      H2        5   2   2   5     0    -179.468     0.001   0.000  12.000   0.000
 H2   C2 #4      C3 #5      H3        5   2   2   5     1    -179.886     0.000  -0.406   1.767   0.000
 H3   C3 #5      C4 #6      H4        5   2   2   5     0    -179.849     0.000   0.000  12.000   0.000
 H4   C4 #6      C5 #7      H5        5   2   3   5     1    -179.802     0.000  -0.208   1.622   0.223

   TOTAL TORSION STRAIN ENERGY =    -1.6122


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    28.290    18.353    38.132   -19.779    11.549    -1.612

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      N6 #1       3.776   -0.050    0.167   -0.216    8.185  4.055  0.068 
 C3 #5      N7 #2       3.632    0.043    0.389   -0.346    0.936  4.174  0.070 
 C4 #6      C1 #3       3.670    0.029    0.352   -0.323    0.454  4.193  0.068 
 C5 #7      C2 #4       3.781   -0.043    0.182   -0.225   -3.175  4.095  0.067 
 C8 #8      C2 #4       3.761   -0.042    0.182   -0.224   -3.618  4.075  0.067 
 C9 #9      C2 #4       3.037    1.126    2.019   -0.893   -4.467  4.075  0.067 
 C9 #9      C3 #5       4.481   -0.052    0.019   -0.071   -4.058  4.075  0.067 
 C10 #10    C4 #6       3.826   -0.054    0.147   -0.201   -3.015  4.075  0.067 
 C11 #11    C3 #5       4.309   -0.060    0.032   -0.092   -3.955  4.075  0.067 
 C11 #11    C4 #6       2.975    1.454    2.472   -1.018   -3.864  4.075  0.067 
 H1 #12     C3 #5       2.674    0.803    1.273   -0.470   -2.057  3.793  0.025 
 H1 #12     C4 #6       4.010   -0.022    0.012   -0.034   -1.664  3.793  0.025 
 H1 #12     C8 #8       2.551    0.864    1.382   -0.518    5.301  3.599  0.028 
 H1 #12     C9 #9       3.415   -0.025    0.054   -0.079    3.979  3.599  0.028 
 H2 #13     N6 #1       2.747    0.316    0.637   -0.321  -11.195  3.563  0.030 
 H2 #13     C4 #6       2.680    0.784    1.247   -0.463   -1.855  3.793  0.025 
 H2 #13     C9 #9       2.761    0.322    0.635   -0.313    6.541  3.599  0.028 
 H2 #13     H1 #12      3.064   -0.021    0.014   -0.035    1.799  2.970  0.022 
 H3 #14     N7 #2       3.927   -0.024    0.015   -0.039   -1.155  3.763  0.026 
 H3 #14     C1 #3       2.657    0.862    1.351   -0.489   -0.690  3.793  0.025 
 H3 #14     C5 #7       2.635    0.650    1.088   -0.438    4.530  3.633  0.027 
 H3 #14     H1 #12      2.417    0.094    0.258   -0.164    3.029  2.970  0.022 
 H3 #14     H2 #13      3.112   -0.020    0.012   -0.032    1.772  2.970  0.022 
 H4 #15     N7 #2       2.789    0.472    0.833   -0.361   -1.213  3.763  0.026 
 H4 #15     C1 #3       4.029   -0.022    0.011   -0.033   -0.611  3.793  0.025 
 H4 #15     C2 #4       2.693    0.744    1.193   -0.449   -2.043  3.793  0.025 
 H4 #15     C11 #11     2.713    0.409    0.759   -0.350    6.239  3.599  0.028 
 H4 #15     H2 #13      2.472    0.059    0.201   -0.142    2.963  2.970  0.022 
 H4 #15     H3 #14      3.090   -0.020    0.013   -0.033    1.784  2.970  0.022 
 H5 #16     C2 #4       4.060   -0.021    0.010   -0.031   -0.727  3.793  0.025 
 H5 #16     C3 #5       2.613    1.030    1.574   -0.544   -0.842  3.793  0.025 
 H5 #16     C10 #10     2.577    0.770    1.256   -0.486    1.968  3.599  0.028 
 H5 #16     C11 #11     3.438   -0.026    0.050   -0.076    1.483  3.599  0.028 
 H5 #16     H3 #14      2.348    0.156    0.354   -0.198    1.246  2.970  0.022 
 H81 #17    C1 #3       3.352    0.004    0.114   -0.110    0.000  3.793  0.025 
 H81 #17    C9 #9       2.630    0.606    1.032   -0.427    0.000  3.599  0.028 
 H82 #18    C1 #3       2.656    0.866    1.357   -0.491    0.000  3.793  0.025 
 H82 #18    C2 #4       3.991   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H82 #18    C9 #9       3.393   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H82 #18    H1 #12      2.297    0.220    0.448   -0.228    0.000  2.970  0.022 
 H83 #19    C1 #3       2.968    0.210    0.451   -0.241    0.000  3.793  0.025 
 H83 #19    C9 #9       2.864    0.183    0.430   -0.247    0.000  3.599  0.028 
 H83 #19    H1 #12      2.980   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H91 #20    C1 #3       2.784    0.504    0.867   -0.364    0.000  3.793  0.025 
 H91 #20    C2 #4       2.919    0.269    0.538   -0.269    0.000  3.793  0.025 
 H91 #20    C8 #8       3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H91 #20    H2 #13      2.359    0.145    0.337   -0.192    0.000  2.970  0.022 
 H92 #21    C1 #3       2.872    0.336    0.634   -0.298    0.000  3.793  0.025 
 H92 #21    C2 #4       3.206    0.045    0.192   -0.147    0.000  3.793  0.025 
 H92 #21    C8 #8       3.009    0.069    0.249   -0.180    0.000  3.599  0.028 
 H92 #21    H2 #13      2.839   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H92 #21    H83 #19     3.027   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H93 #22    C1 #3       3.408   -0.005    0.093   -0.099    0.000  3.793  0.025 
 H93 #22    C8 #8       2.547    0.880    1.404   -0.524    0.000  3.599  0.028 
 H93 #22    H81 #17     2.255    0.285    0.542   -0.257    0.000  2.970  0.022 
 H93 #22    H83 #19     2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H101 #23   C5 #7       3.106    0.036    0.188   -0.152    0.000  3.633  0.027 
 H101 #23   C11 #11     2.767    0.311    0.619   -0.308    0.000  3.599  0.028 
 H102 #24   C4 #6       4.000   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H102 #24   C5 #7       2.524    1.053    1.629   -0.576    0.000  3.633  0.027 
 H102 #24   C11 #11     3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H102 #24   H5 #16      2.193    0.410    0.717   -0.307    0.000  2.970  0.022 
 H103 #25   C5 #7       3.105    0.036    0.188   -0.152    0.000  3.633  0.027 
 H103 #25   C11 #11     2.768    0.310    0.618   -0.308    0.000  3.599  0.028 
 H111 #26   C4 #6       2.949    0.231    0.483   -0.251    0.000  3.793  0.025 
 H111 #26   C5 #7       2.761    0.358    0.683   -0.325    0.000  3.633  0.027 
 H111 #26   C10 #10     3.233   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H111 #26   H4 #15      2.506    0.041    0.171   -0.130    0.000  2.970  0.022 
 H112 #27   C4 #6       2.952    0.228    0.478   -0.250    0.000  3.793  0.025 
 H112 #27   C5 #7       2.763    0.355    0.679   -0.324    0.000  3.633  0.027 
 H112 #27   C10 #10     3.232   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H112 #27   H4 #15      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H113 #28   C4 #6       4.041   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H113 #28   C5 #7       3.319   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H113 #28   C10 #10     2.527    0.960    1.511   -0.551    0.000  3.599  0.028 
 H113 #28   H101 #23    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H113 #28   H103 #25    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: MENBZS01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2        32    O2 #3        32    O3 #4         6
 N1 #5        45    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       O2N    O2 #3       O2N    O3 #4       -OS 
 N1 #5       NO2    C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.095    O1 #2     -0.520    O2 #3     -0.520    O3 #4     -0.287
 N1 #5      0.907    C1 #6      0.102    C2 #7      0.133    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    C7 #12     0.280
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     44.15542
 
 Bond Stretching          1.75910
 Angle Bending            3.33211
 Out-of-Plane Bending     0.05733
 Stretch-Bend             0.37186
 Bond Torsion
     Rotatable Bonds      4.19520
     Ring Bonds           0.06513
     Total Torsion        4.26034
 Nonbonded
     vdW Repulsion       39.66702
     vdW Attraction     -20.17599
     Net vdW             19.49103
 Electrostatic           14.88365
 
     RMS gradient =  1.75E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O3 #4         15    6     0      1.667    1.661    0.006     0.014     4.757
 S1 #1      C1 #6         15   37     0      1.789    1.765    0.024     0.136     3.565
 O1 #2      N1 #5         32   45     0      1.238    1.233    0.005     0.018     9.420
 O2 #3      N1 #5         32   45     0      1.239    1.233    0.006     0.021     9.420
 O3 #4      C7 #12         6    1     0      1.423    1.418    0.005     0.009     5.047
 N1 #5      C2 #7         45   37     0      1.446    1.431    0.015     0.077     4.705
 C1 #6      C2 #7         37   37     0      1.400    1.374    0.026     0.256     5.573
 C1 #6      C6 #11        37   37     0      1.403    1.374    0.029     0.314     5.573
 C2 #7      C3 #8         37   37     0      1.403    1.374    0.029     0.315     5.573
 C3 #8      C4 #9         37   37     0      1.393    1.374    0.019     0.136     5.573
 C3 #8      H1 #13        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #9      C5 #10        37   37     0      1.395    1.374    0.021     0.168     5.573
 C4 #9      H2 #14        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #10     C6 #11        37   37     0      1.400    1.374    0.026     0.263     5.573
 C5 #10     H3 #15        37    5     0      1.088    1.084    0.004     0.007     5.306
 C6 #11     H4 #16        37    5     0      1.089    1.084    0.005     0.011     5.306
 C7 #12     H5 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #12     H6 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H7 #19         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.7591


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O3   S1 #1      C1     6   15   37    0      98.249     97.231      1.018      0.038      1.679
 S1   O3 #4      C7    15    6    1    0     114.022    111.230      2.792      0.248      1.480
 O1   N1 #5      O2    32   45   32    0     125.815    128.036     -2.221      0.161      1.467
 O1   N1 #5      C2    32   45   37    0     116.910    117.857     -0.947      0.026      1.298
 O2   N1 #5      C2    32   45   37    0     117.223    117.857     -0.634      0.011      1.298
 S1   C1 #6      C2    15   37   37    0     123.968    121.037      2.931      0.139      0.755
 S1   C1 #6      C6    15   37   37    0     118.545    121.037     -2.492      0.105      0.755
 C2   C1 #6      C6    37   37   37    0     117.452    119.977     -2.525      0.095      0.669
 N1   C2 #7      C1    45   37   37    0     120.574    112.337      8.237      1.562      1.114
 N1   C2 #7      C3    45   37   37    0     117.171    112.337      4.834      0.551      1.114
 C1   C2 #7      C3    37   37   37    0     122.249    119.977      2.272      0.074      0.669
 C2   C3 #8      C4    37   37   37    0     119.132    119.977     -0.845      0.011      0.669
 C2   C3 #8      H1    37   37    5    0     120.930    120.571      0.359      0.002      0.563
 C4   C3 #8      H1    37   37    5    0     119.938    120.571     -0.633      0.005      0.563
 C3   C4 #9      C5    37   37   37    0     119.793    119.977     -0.184      0.000      0.669
 C3   C4 #9      H2    37   37    5    0     120.199    120.571     -0.372      0.002      0.563
 C5   C4 #9      H2    37   37    5    0     120.007    120.571     -0.564      0.004      0.563
 C4   C5 #10     C6    37   37   37    0     120.412    119.977      0.435      0.003      0.669
 C4   C5 #10     H3    37   37    5    0     119.913    120.571     -0.658      0.005      0.563
 C6   C5 #10     H3    37   37    5    0     119.674    120.571     -0.897      0.010      0.563
 C1   C6 #11     C5    37   37   37    0     120.960    119.977      0.983      0.014      0.669
 C1   C6 #11     H4    37   37    5    0     120.193    120.571     -0.378      0.002      0.563
 C5   C6 #11     H4    37   37    5    0     118.847    120.571     -1.724      0.037      0.563
 O3   C7 #12     H5     6    1    5    0     108.071    108.577     -0.506      0.004      0.781
 O3   C7 #12     H6     6    1    5    0     110.967    108.577      2.390      0.096      0.781
 O3   C7 #12     H7     6    1    5    0     110.893    108.577      2.316      0.090      0.781
 H5   C7 #12     H6     5    1    5    0     108.236    108.836     -0.600      0.004      0.516
 H5   C7 #12     H7     5    1    5    0     108.177    108.836     -0.659      0.005      0.516
 H6   C7 #12     H7     5    1    5    0     110.386    108.836      1.550      0.027      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.3321


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O3   S1 #1      C1     6   15   37    0      98.249      1.018      0.006      0.005      0.300
 C1   S1 #1      O3    37   15    6    0      98.249      1.018      0.024      0.018      0.300
 S1   O3 #4      C7    15    6    1    0     114.022      2.792      0.006      0.022      0.500
 C7   O3 #4      S1     1    6   15    0     114.022      2.792      0.005      0.010      0.300
 O1   N1 #5      O2    32   45   32    0     125.815     -2.221      0.005     -0.009      0.300
 O2   N1 #5      O1    32   45   32    0     125.815     -2.221      0.006     -0.009      0.300
 O1   N1 #5      C2    32   45   37    0     116.910     -0.947      0.005     -0.004      0.300
 C2   N1 #5      O1    37   45   32    0     116.910     -0.947      0.015     -0.011      0.300
 O2   N1 #5      C2    32   45   37    0     117.223     -0.634      0.006     -0.003      0.300
 C2   N1 #5      O2    37   45   32    0     117.223     -0.634      0.015     -0.007      0.300
 S1   C1 #6      C2    15   37   37    0     123.968      2.931      0.024      0.113      0.650
 C2   C1 #6      S1    37   37   15    0     123.968      2.931      0.026      0.049      0.259
 S1   C1 #6      C6    15   37   37    0     118.545     -2.492      0.024     -0.096      0.650
 C6   C1 #6      S1    37   37   15    0     118.545     -2.492      0.029     -0.047      0.259
 C2   C1 #6      C6    37   37   37    0     117.452     -2.525      0.026      0.068     -0.411
 C6   C1 #6      C2    37   37   37    0     117.452     -2.525      0.029      0.075     -0.411
 N1   C2 #7      C1    45   37   37    0     120.574      8.237      0.015      0.095      0.300
 C1   C2 #7      N1    37   37   45    0     120.574      8.237      0.026      0.161      0.300
 N1   C2 #7      C3    45   37   37    0     117.171      4.834      0.015      0.056      0.300
 C3   C2 #7      N1    37   37   45    0     117.171      4.834      0.029      0.105      0.300
 C1   C2 #7      C3    37   37   37    0     122.249      2.272      0.026     -0.061     -0.411
 C3   C2 #7      C1    37   37   37    0     122.249      2.272      0.029     -0.068     -0.411
 C2   C3 #8      C4    37   37   37    0     119.132     -0.845      0.029      0.025     -0.411
 C4   C3 #8      C2    37   37   37    0     119.132     -0.845      0.019      0.016     -0.411
 C2   C3 #8      H1    37   37    5    0     120.930      0.359      0.029      0.007      0.250
 H1   C3 #8      C2     5   37   37    0     120.930      0.359      0.004      0.001      0.279
 C4   C3 #8      H1    37   37    5    0     119.938     -0.633      0.019     -0.007      0.250
 H1   C3 #8      C4     5   37   37    0     119.938     -0.633      0.004     -0.002      0.279
 C3   C4 #9      C5    37   37   37    0     119.793     -0.184      0.019      0.004     -0.411
 C5   C4 #9      C3    37   37   37    0     119.793     -0.184      0.021      0.004     -0.411
 C3   C4 #9      H2    37   37    5    0     120.199     -0.372      0.019     -0.004      0.250
 H2   C4 #9      C3     5   37   37    0     120.199     -0.372      0.004     -0.001      0.279
 C5   C4 #9      H2    37   37    5    0     120.007     -0.564      0.021     -0.007      0.250
 H2   C4 #9      C5     5   37   37    0     120.007     -0.564      0.004     -0.002      0.279
 C4   C5 #10     C6    37   37   37    0     120.412      0.435      0.021     -0.009     -0.411
 C6   C5 #10     C4    37   37   37    0     120.412      0.435      0.026     -0.012     -0.411
 C4   C5 #10     H3    37   37    5    0     119.913     -0.658      0.021     -0.009      0.250
 H3   C5 #10     C4     5   37   37    0     119.913     -0.658      0.004     -0.002      0.279
 C6   C5 #10     H3    37   37    5    0     119.674     -0.897      0.026     -0.015      0.250
 H3   C5 #10     C6     5   37   37    0     119.674     -0.897      0.004     -0.003      0.279
 C1   C6 #11     C5    37   37   37    0     120.960      0.983      0.029     -0.029     -0.411
 C5   C6 #11     C1    37   37   37    0     120.960      0.983      0.026     -0.027     -0.411
 C1   C6 #11     H4    37   37    5    0     120.193     -0.378      0.029     -0.007      0.250
 H4   C6 #11     C1     5   37   37    0     120.193     -0.378      0.005     -0.001      0.279
 C5   C6 #11     H4    37   37    5    0     118.847     -1.724      0.026     -0.028      0.250
 H4   C6 #11     C5     5   37   37    0     118.847     -1.724      0.005     -0.006      0.279
 O3   C7 #12     H5     6    1    5    0     108.071     -0.506      0.005     -0.003      0.436
 H5   C7 #12     O3     5    1    6    0     108.071     -0.506      0.001      0.000      0.013
 O3   C7 #12     H6     6    1    5    0     110.967      2.390      0.005      0.013      0.436
 H6   C7 #12     O3     5    1    6    0     110.967      2.390      0.002      0.000      0.013
 O3   C7 #12     H7     6    1    5    0     110.893      2.316      0.005      0.012      0.436
 H7   C7 #12     O3     5    1    6    0     110.893      2.316      0.002      0.000      0.013
 H5   C7 #12     H6     5    1    5    0     108.236     -0.600      0.001      0.000      0.115
 H6   C7 #12     H5     5    1    5    0     108.236     -0.600      0.002      0.000      0.115
 H5   C7 #12     H7     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 H7   C7 #12     H5     5    1    5    0     108.177     -0.659      0.002      0.000      0.115
 H6   C7 #12     H7     5    1    5    0     110.386      1.550      0.002      0.001      0.115
 H7   C7 #12     H6     5    1    5    0     110.386      1.550      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3719


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C2 #7         32 45 32 37        -2.398       0.019      0.150
 O1   N1   C2   O2 #3         32 45 37 32         2.181       0.016      0.150
 O2   N1   C2   O1 #2         32 45 37 32        -2.187       0.016      0.150
 S1   C1   C2   C6 #11        15 37 37 37        -1.933       0.002      0.025
 S1   C1   C6   C2 #7         15 37 37 37         1.825       0.002      0.025
 C2   C1   C6   S1 #1         37 37 37 15        -1.806       0.002      0.025
 N1   C2   C1   C3 #8         45 37 37 37        -0.747       0.000      0.035
 N1   C2   C3   C1 #6         45 37 37 37         0.723       0.000      0.035
 C1   C2   C3   N1 #5         37 37 37 45        -0.760       0.000      0.035
 C2   C3   C4   H1 #13        37 37 37  5        -0.093       0.000      0.015
 C2   C3   H1   C4 #9         37 37  5 37         0.094       0.000      0.015
 C4   C3   H1   C2 #7         37 37  5 37        -0.093       0.000      0.015
 C3   C4   C5   H2 #14        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #8         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #15        37 37 37  5         0.272       0.000      0.015
 C4   C5   H3   C6 #11        37 37  5 37        -0.271       0.000      0.015
 C6   C5   H3   C4 #9         37 37  5 37         0.270       0.000      0.015
 C1   C6   C5   H4 #16        37 37 37  5        -0.204       0.000      0.015
 C1   C6   H4   C5 #10        37 37  5 37         0.203       0.000      0.015
 C5   C6   H4   C1 #6         37 37  5 37        -0.200       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0573


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O3 #4      C7 #12     H5       15   6   1   5     0    -177.740     0.001   0.000   0.000   0.200
 S1   O3 #4      C7 #12     H6       15   6   1   5     0     -59.214     0.000   0.000   0.000   0.200
 S1   O3 #4      C7 #12     H7       15   6   1   5     0      63.850     0.002   0.000   0.000   0.200
 S1   C1 #6      C2 #7      N1       15  37  37  45     0      -3.396     0.025   0.000   7.000   0.000
 S1   C1 #6      C2 #7      C3       15  37  37  37     0     177.487     0.013   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       15  37  37  37     0    -177.941     0.009   0.000   7.000   0.000
 S1   C1 #6      C6 #11     H4       15  37  37   5     0       1.823     0.007   0.000   7.000   0.000
 O1   N1 #5      C2 #7      C1       32  45  37  37     0     113.122     1.522   0.000   1.800   0.000
 O1   N1 #5      C2 #7      C3       32  45  37  37     0     -67.718     1.541   0.000   1.800   0.000
 O2   N1 #5      C2 #7      C1       32  45  37  37     0     -69.331     1.576   0.000   1.800   0.000
 O2   N1 #5      C2 #7      C3       32  45  37  37     0     109.829     1.593   0.000   1.800   0.000
 O3   S1 #1      C1 #6      C2        6  15  37  37     0     123.177     0.911   0.000   1.300   0.000
 O3   S1 #1      C1 #6      C6        6  15  37  37     0     -59.023     0.956   0.000   1.300   0.000
 N1   C2 #7      C1 #6      C6       45  37  37  37     0     178.782     0.003   0.000   7.000   0.000
 N1   C2 #7      C3 #8      C4       45  37  37  37     0    -178.780     0.003   0.000   7.000   0.000
 N1   C2 #7      C3 #8      H1       45  37  37   5     0       1.113     0.003   0.000   7.000   0.000
 C1   S1 #1      O3 #4      C7       37  15   6   1     0     -98.808    -3.906   0.000  -4.000   0.000
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.366     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H1       37  37  37   5     0    -179.742     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0       0.296     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H3       37  37  37   5     0     179.982     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H4       37  37  37   5     0     179.767     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0      -0.056     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H2       37  37  37   5     0     179.949     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -0.335     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -0.266     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H3       37  37  37   5     0    -179.953     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H4       37  37  37   5     0    -179.471     0.001   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H1       37  37  37   5     0    -179.950     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H2       37  37  37   5     0     179.728     0.000   0.000   7.000   0.000
 H1   C3 #8      C4 #9      H2        5  37  37   5     0       0.056     0.000   0.000   7.000   0.000
 H2   C4 #9      C5 #10     H3        5  37  37   5     0       0.042     0.000   0.000   7.000   0.000
 H3   C5 #10     C6 #11     H4        5  37  37   5     0       0.216     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.2603


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    38.570    19.491    39.667   -20.176    14.884     4.195

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.905   -0.111    0.206   -0.317    4.126  4.075  0.120 
 O2 #3      S1 #1       3.315    0.525    1.442   -0.917    4.849  4.075  0.120 
 O3 #4      O2 #3       4.037   -0.054    0.016   -0.070   12.125  3.590  0.076 
 N1 #5      S1 #1       3.145    2.242    4.032   -1.791   -6.681  4.215  0.134 
 N1 #5      O3 #4       4.225   -0.053    0.019   -0.072  -20.218  3.827  0.069 
 C1 #6      O1 #2       3.333    0.129    0.520   -0.392   -3.886  3.955  0.064 
 C1 #6      O2 #3       3.026    0.766    1.496   -0.730   -4.274  3.955  0.064 
 C2 #7      O3 #4       3.750   -0.056    0.115   -0.172   -2.502  3.936  0.063 
 C3 #8      S1 #1       4.127   -0.126    0.216   -0.342    0.845  4.286  0.134 
 C3 #8      O1 #2       2.956    1.048    1.895   -0.847    6.462  3.955  0.064 
 C3 #8      O2 #3       3.278    0.193    0.629   -0.436    5.837  3.955  0.064 
 C4 #9      S1 #1       4.615   -0.113    0.051   -0.165    1.009  4.286  0.134 
 C4 #9      O1 #2       4.264   -0.054    0.024   -0.079    6.004  3.955  0.064 
 C4 #9      O2 #3       4.491   -0.044    0.012   -0.056    5.704  3.955  0.064 
 C4 #9      N1 #5       3.712   -0.021    0.250   -0.271   -9.006  4.115  0.069 
 C4 #9      C1 #6       2.828    3.525    5.243   -1.718   -1.317  4.193  0.068 
 C5 #10     S1 #1       4.068   -0.117    0.259   -0.376    0.857  4.286  0.134 
 C5 #10     O3 #4       4.371   -0.047    0.016   -0.063    3.234  3.936  0.063 
 C5 #10     N1 #5       4.214   -0.068    0.051   -0.118  -10.595  4.115  0.069 
 C5 #10     C2 #7       2.769    4.331    6.296   -1.965   -1.763  4.193  0.068 
 C6 #11     O1 #2       4.527   -0.042    0.011   -0.053    5.659  3.955  0.064 
 C6 #11     O2 #3       4.310   -0.052    0.021   -0.073    5.941  3.955  0.064 
 C6 #11     O3 #4       3.071    0.559    1.187   -0.627    3.436  3.936  0.063 
 C6 #11     N1 #5       3.734   -0.028    0.233   -0.261   -8.955  4.115  0.069 
 C6 #11     C3 #8       2.796    3.946    5.794   -1.848    1.969  4.193  0.068 
 C7 #12     O2 #3       3.753   -0.069    0.080   -0.148  -12.714  3.795  0.069 
 C7 #12     N1 #5       4.347   -0.056    0.022   -0.079   19.177  3.984  0.070 
 C7 #12     C1 #6       3.434    0.133    0.537   -0.405    2.032  4.075  0.067 
 C7 #12     C2 #7       4.202   -0.064    0.045   -0.109    2.908  4.075  0.067 
 C7 #12     C6 #11      4.097   -0.066    0.062   -0.128   -3.363  4.075  0.067 
 H1 #13     O1 #2       2.894    0.037    0.222   -0.185   -8.798  3.368  0.034 
 H1 #13     O2 #3       3.451   -0.034    0.025   -0.059   -7.398  3.368  0.034 
 H1 #13     N1 #5       2.646    0.696    1.153   -0.457   12.567  3.667  0.028 
 H1 #13     C1 #6       3.438   -0.009    0.084   -0.093    1.087  3.793  0.025 
 H1 #13     C5 #10      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H1 #13     C6 #11      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #14     C1 #6       3.916   -0.024    0.016   -0.040    1.275  3.793  0.025 
 H2 #14     C2 #7       3.401   -0.004    0.095   -0.100    1.440  3.793  0.025 
 H2 #14     C6 #11      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #14     H1 #13      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H3 #15     C1 #6       3.420   -0.007    0.089   -0.097    1.093  3.793  0.025 
 H3 #15     C2 #7       3.857   -0.024    0.020   -0.044    1.696  3.793  0.025 
 H3 #15     C3 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H3 #15     H2 #14      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H4 #16     S1 #1       2.875    0.946    1.616   -0.671   -1.207  3.929  0.044 
 H4 #16     O3 #4       2.863    0.035    0.222   -0.187   -4.908  3.325  0.035 
 H4 #16     C2 #7       3.392   -0.003    0.099   -0.102    1.443  3.793  0.025 
 H4 #16     C3 #8       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H4 #16     C4 #9       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #16     H3 #15      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 H5 #17     S1 #1       3.539   -0.012    0.164   -0.176    0.000  3.929  0.044 
 H6 #18     S1 #1       2.826    1.159    1.908   -0.748    0.000  3.929  0.044 
 H6 #18     C1 #6       4.033   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H7 #19     S1 #1       2.864    0.991    1.679   -0.688    0.000  3.929  0.044 
 H7 #19     O2 #3       3.004   -0.002    0.143   -0.145    0.000  3.368  0.034 
 H7 #19     N1 #5       3.723   -0.027    0.023   -0.050    0.000  3.667  0.028 
 H7 #19     C1 #6       3.195    0.049    0.199   -0.150    0.000  3.793  0.025 
 H7 #19     C2 #7       3.642   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H7 #19     C6 #11      3.956   -0.023    0.014   -0.037    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: METBZC10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    O2 #3         7    O3 #4         6
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11        3    C8 #12        1
 C9 #13        1    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H81 #18       5    H82 #19       5    H83 #20       5
 H91 #21       5    H92 #22       5    H93 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    O2 #3       O=CO   O3 #4       OC=O
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      COO    C8 #12      CR  
 C9 #13      CR     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H81 #18     HC     H82 #19     HC     H83 #20     HC  
 H91 #21     HC     H92 #22     HC     H93 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.242    O1 #2     -0.500    O2 #3     -0.570    O3 #4     -0.430
 C1 #5      0.064    C2 #6      0.086    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.150    C7 #11     0.634    C8 #12     0.280
 C9 #13     0.194    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.150    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     29.12095
 
 Bond Stretching          2.02912
 Angle Bending            3.65717
 Out-of-Plane Bending     0.01304
 Stretch-Bend             0.49594
 Bond Torsion
     Rotatable Bonds      7.39409
     Ring Bonds           0.03503
     Total Torsion        7.42911
 Nonbonded
     vdW Repulsion       46.64888
     vdW Attraction     -23.82704
     Net vdW             22.82184
 Electrostatic           -7.32526
 
     RMS gradient =  3.28E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         17    7     0      1.502    1.500    0.002     0.002     8.770
 S1 #1      C1 #5         17   37     0      1.815    1.787    0.028     0.161     3.098
 S1 #1      C9 #13        17    1     0      1.813    1.813    0.000     0.000     2.841
 O2 #3      C7 #11         7    3     0      1.219    1.222   -0.003     0.009    12.950
 O3 #4      C7 #11         6    3     0      1.357    1.355    0.002     0.001     5.801
 O3 #4      C8 #12         6    1     0      1.428    1.418    0.010     0.039     5.047
 C1 #5      C2 #6         37   37     0      1.405    1.374    0.031     0.360     5.573
 C1 #5      C6 #10        37   37     0      1.405    1.374    0.031     0.356     5.573
 C2 #6      C3 #7         37   37     0      1.407    1.374    0.033     0.398     5.573
 C2 #6      C7 #11        37    3     1      1.482    1.457    0.025     0.196     4.488
 C3 #7      C4 #8         37   37     0      1.395    1.374    0.021     0.169     5.573
 C3 #7      H3 #14        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #8      C5 #9         37   37     0      1.392    1.374    0.018     0.119     5.573
 C4 #8      H4 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #9      C6 #10        37   37     0      1.396    1.374    0.022     0.188     5.573
 C5 #9      H5 #16        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #10     H6 #17        37    5     0      1.089    1.084    0.005     0.011     5.306
 C8 #12     H81 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #12     H82 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     H83 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     H91 #21        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C9 #13     H92 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     H93 #23        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.0291


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17   37    0     105.583    104.313      1.270      0.053      1.500
 O1   S1 #1      C9     7   17    1    0     107.045    107.104     -0.059      0.000      1.408
 C1   S1 #1      C9    37   17    1    0      97.026     94.911      2.115      0.133      1.376
 C7   O3 #4      C8     3    6    1    0     113.941    108.055      5.886      0.672      0.923
 S1   C1 #5      C2    17   37   37    0     122.212    119.408      2.804      0.157      0.930
 S1   C1 #5      C6    17   37   37    0     118.857    119.408     -0.551      0.006      0.930
 C2   C1 #5      C6    37   37   37    0     118.897    119.977     -1.080      0.017      0.669
 C1   C2 #6      C3    37   37   37    0     119.869    119.977     -0.108      0.000      0.669
 C1   C2 #6      C7    37   37    3    1     121.532    114.475      7.057      0.828      0.798
 C3   C2 #6      C7    37   37    3    1     118.589    114.475      4.114      0.288      0.798
 C2   C3 #7      C4    37   37   37    0     120.468    119.977      0.491      0.004      0.669
 C2   C3 #7      H3    37   37    5    0     120.501    120.571     -0.070      0.000      0.563
 C4   C3 #7      H3    37   37    5    0     119.030    120.571     -1.541      0.030      0.563
 C3   C4 #8      C5    37   37   37    0     119.847    119.977     -0.130      0.000      0.669
 C3   C4 #8      H4    37   37    5    0     120.110    120.571     -0.461      0.003      0.563
 C5   C4 #8      H4    37   37    5    0     120.042    120.571     -0.529      0.003      0.563
 C4   C5 #9      C6    37   37   37    0     120.021    119.977      0.044      0.000      0.669
 C4   C5 #9      H5    37   37    5    0     120.148    120.571     -0.423      0.002      0.563
 C6   C5 #9      H5    37   37    5    0     119.829    120.571     -0.742      0.007      0.563
 C1   C6 #10     C5    37   37   37    0     120.892    119.977      0.915      0.012      0.669
 C1   C6 #10     H6    37   37    5    0     120.121    120.571     -0.450      0.003      0.563
 C5   C6 #10     H6    37   37    5    0     118.985    120.571     -1.586      0.031      0.563
 O2   C7 #11     O3     7    3    6    0     126.315    124.425      1.890      0.089      1.155
 O2   C7 #11     C2     7    3   37    1     124.418    119.968      4.450      0.309      0.734
 O3   C7 #11     C2     6    3   37    1     109.264    102.881      6.383      0.689      0.808
 O3   C8 #12     H81    6    1    5    0     108.048    108.577     -0.529      0.005      0.781
 O3   C8 #12     H82    6    1    5    0     110.462    108.577      1.885      0.060      0.781
 O3   C8 #12     H83    6    1    5    0     110.502    108.577      1.925      0.063      0.781
 H81  C8 #12     H82    5    1    5    0     108.483    108.836     -0.353      0.001      0.516
 H81  C8 #12     H83    5    1    5    0     108.477    108.836     -0.359      0.001      0.516
 H82  C8 #12     H83    5    1    5    0     110.782    108.836      1.946      0.042      0.516
 S1   C9 #13     H91   17    1    5    0     110.258    107.944      2.314      0.073      0.634
 S1   C9 #13     H92   17    1    5    0     109.985    107.944      2.041      0.057      0.634
 S1   C9 #13     H93   17    1    5    0     108.308    107.944      0.364      0.002      0.634
 H91  C9 #13     H92    5    1    5    0     109.938    108.836      1.102      0.014      0.516
 H91  C9 #13     H93    5    1    5    0     109.161    108.836      0.325      0.001      0.516
 H92  C9 #13     H93    5    1    5    0     109.157    108.836      0.321      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.6572


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17   37    0     105.583      1.270      0.002      0.002      0.300
 C1   S1 #1      O1    37   17    7    0     105.583      1.270      0.028      0.026      0.300
 O1   S1 #1      C9     7   17    1    0     107.045     -0.059      0.002      0.000      0.300
 C9   S1 #1      O1     1   17    7    0     107.045     -0.059      0.000      0.000      0.300
 C1   S1 #1      C9    37   17    1    0      97.026      2.115      0.028      0.044      0.300
 C9   S1 #1      C1     1   17   37    0      97.026      2.115      0.000     -0.001      0.300
 C7   O3 #4      C8     3    6    1    0     113.941      5.886      0.002      0.006      0.252
 C8   O3 #4      C7     1    6    3    0     113.941      5.886      0.010     -0.024     -0.153
 S1   C1 #5      C2    17   37   37    0     122.212      2.804      0.028      0.097      0.500
 C2   C1 #5      S1    37   37   17    0     122.212      2.804      0.031      0.065      0.300
 S1   C1 #5      C6    17   37   37    0     118.857     -0.551      0.028     -0.019      0.500
 C6   C1 #5      S1    37   37   17    0     118.857     -0.551      0.031     -0.013      0.300
 C2   C1 #5      C6    37   37   37    0     118.897     -1.080      0.031      0.034     -0.411
 C6   C1 #5      C2    37   37   37    0     118.897     -1.080      0.031      0.034     -0.411
 C1   C2 #6      C3    37   37   37    0     119.869     -0.108      0.031      0.003     -0.411
 C3   C2 #6      C1    37   37   37    0     119.869     -0.108      0.033      0.004     -0.411
 C1   C2 #6      C7    37   37    3    1     121.532      7.057      0.031      0.119      0.217
 C7   C2 #6      C1     3   37   37    1     121.532      7.057      0.025      0.080      0.179
 C3   C2 #6      C7    37   37    3    1     118.589      4.114      0.033      0.073      0.217
 C7   C2 #6      C3     3   37   37    1     118.589      4.114      0.025      0.047      0.179
 C2   C3 #7      C4    37   37   37    0     120.468      0.491      0.033     -0.017     -0.411
 C4   C3 #7      C2    37   37   37    0     120.468      0.491      0.021     -0.011     -0.411
 C2   C3 #7      H3    37   37    5    0     120.501     -0.070      0.033     -0.001      0.250
 H3   C3 #7      C2     5   37   37    0     120.501     -0.070      0.004      0.000      0.279
 C4   C3 #7      H3    37   37    5    0     119.030     -1.541      0.021     -0.020      0.250
 H3   C3 #7      C4     5   37   37    0     119.030     -1.541      0.004     -0.005      0.279
 C3   C4 #8      C5    37   37   37    0     119.847     -0.130      0.021      0.003     -0.411
 C5   C4 #8      C3    37   37   37    0     119.847     -0.130      0.018      0.002     -0.411
 C3   C4 #8      H4    37   37    5    0     120.110     -0.461      0.021     -0.006      0.250
 H4   C4 #8      C3     5   37   37    0     120.110     -0.461      0.004     -0.001      0.279
 C5   C4 #8      H4    37   37    5    0     120.042     -0.529      0.018     -0.006      0.250
 H4   C4 #8      C5     5   37   37    0     120.042     -0.529      0.004     -0.001      0.279
 C4   C5 #9      C6    37   37   37    0     120.021      0.044      0.018     -0.001     -0.411
 C6   C5 #9      C4    37   37   37    0     120.021      0.044      0.022     -0.001     -0.411
 C4   C5 #9      H5    37   37    5    0     120.148     -0.423      0.018     -0.005      0.250
 H5   C5 #9      C4     5   37   37    0     120.148     -0.423      0.004     -0.001      0.279
 C6   C5 #9      H5    37   37    5    0     119.829     -0.742      0.022     -0.010      0.250
 H5   C5 #9      C6     5   37   37    0     119.829     -0.742      0.004     -0.002      0.279
 C1   C6 #10     C5    37   37   37    0     120.892      0.915      0.031     -0.029     -0.411
 C5   C6 #10     C1    37   37   37    0     120.892      0.915      0.022     -0.021     -0.411
 C1   C6 #10     H6    37   37    5    0     120.121     -0.450      0.031     -0.009      0.250
 H6   C6 #10     C1     5   37   37    0     120.121     -0.450      0.005     -0.002      0.279
 C5   C6 #10     H6    37   37    5    0     118.985     -1.586      0.022     -0.022      0.250
 H6   C6 #10     C5     5   37   37    0     118.985     -1.586      0.005     -0.006      0.279
 O2   C7 #11     O3     7    3    6    0     126.315      1.890     -0.003     -0.008      0.578
 O3   C7 #11     O2     6    3    7    0     126.315      1.890      0.002      0.004      0.494
 O2   C7 #11     C2     7    3   37    2     124.418      4.450     -0.003     -0.024      0.707
 C2   C7 #11     O2    37    3    7    2     124.418      4.450      0.025      0.002      0.007
 O3   C7 #11     C2     6    3   37    2     109.264      6.383      0.002      0.008      0.350
 C2   C7 #11     O3    37    3    6    2     109.264      6.383      0.025      0.071      0.175
 O3   C8 #12     H81    6    1    5    0     108.048     -0.529      0.010     -0.006      0.436
 H81  C8 #12     O3     5    1    6    0     108.048     -0.529      0.000      0.000      0.013
 O3   C8 #12     H82    6    1    5    0     110.462      1.885      0.010      0.022      0.436
 H82  C8 #12     O3     5    1    6    0     110.462      1.885      0.002      0.000      0.013
 O3   C8 #12     H83    6    1    5    0     110.502      1.925      0.010      0.022      0.436
 H83  C8 #12     O3     5    1    6    0     110.502      1.925      0.002      0.000      0.013
 H81  C8 #12     H82    5    1    5    0     108.483     -0.353      0.000      0.000      0.115
 H82  C8 #12     H81    5    1    5    0     108.483     -0.353      0.002      0.000      0.115
 H81  C8 #12     H83    5    1    5    0     108.477     -0.359      0.000      0.000      0.115
 H83  C8 #12     H81    5    1    5    0     108.477     -0.359      0.002      0.000      0.115
 H82  C8 #12     H83    5    1    5    0     110.782      1.946      0.002      0.001      0.115
 H83  C8 #12     H82    5    1    5    0     110.782      1.946      0.002      0.001      0.115
 S1   C9 #13     H91   17    1    5    0     110.258      2.314      0.000     -0.001      0.350
 H91  C9 #13     S1     5    1   17    0     110.258      2.314     -0.001      0.000      0.050
 S1   C9 #13     H92   17    1    5    0     109.985      2.041      0.000     -0.001      0.350
 H92  C9 #13     S1     5    1   17    0     109.985      2.041      0.000      0.000      0.050
 S1   C9 #13     H93   17    1    5    0     108.308      0.364      0.000      0.000      0.350
 H93  C9 #13     S1     5    1   17    0     108.308      0.364      0.000      0.000      0.050
 H91  C9 #13     H92    5    1    5    0     109.938      1.102     -0.001      0.000      0.115
 H92  C9 #13     H91    5    1    5    0     109.938      1.102      0.000      0.000      0.115
 H91  C9 #13     H93    5    1    5    0     109.161      0.325     -0.001      0.000      0.115
 H93  C9 #13     H91    5    1    5    0     109.161      0.325      0.000      0.000      0.115
 H92  C9 #13     H93    5    1    5    0     109.157      0.321      0.000      0.000      0.115
 H93  C9 #13     H92    5    1    5    0     109.157      0.321      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4959


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   C1   C9 #13         7 17 37  1       -68.909       0.000      0.000
 O1   S1   C9   C1 #5          7 17  1 37        70.052       0.000      0.000
 C1   S1   C9   O1 #2         37 17  1  7       -64.892       0.000      0.000
 S1   C1   C2   C6 #10        17 37 37 37        -1.893       0.003      0.035
 S1   C1   C6   C2 #6         17 37 37 37         1.828       0.003      0.035
 C2   C1   C6   S1 #1         37 37 37 17        -1.829       0.003      0.035
 C1   C2   C3   C7 #11        37 37 37  3        -1.014       0.001      0.027
 C1   C2   C7   C3 #7         37 37  3 37         1.032       0.001      0.027
 C3   C2   C7   C1 #5         37 37  3 37        -1.002       0.001      0.027
 C2   C3   C4   H3 #14        37 37 37  5        -0.141       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37         0.141       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37        -0.139       0.000      0.015
 C3   C4   C5   H4 #15        37 37 37  5         0.242       0.000      0.015
 C3   C4   H4   C5 #9         37 37  5 37        -0.243       0.000      0.015
 C5   C4   H4   C3 #7         37 37  5 37         0.243       0.000      0.015
 C4   C5   C6   H5 #16        37 37 37  5         0.376       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37        -0.377       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37         0.376       0.000      0.015
 C1   C6   C5   H6 #17        37 37 37  5        -0.517       0.000      0.015
 C1   C6   H6   C5 #9         37 37  5 37         0.513       0.000      0.015
 C5   C6   H6   C1 #5         37 37  5 37        -0.507       0.000      0.015
 O2   C7   O3   C2 #6          7  3  6 37        -0.618       0.001      0.127
 O2   C7   C2   O3 #4          7  3 37  6         0.603       0.001      0.127
 O3   C7   C2   O2 #3          6  3 37  7        -0.527       0.001      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0130


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C2 #6      C3       17  37  37  37     0     178.737     0.003   0.000   7.000   0.000
 S1   C1 #5      C2 #6      C7       17  37  37   3     0      -2.453     0.013   0.000   7.000   0.000
 S1   C1 #5      C6 #10     C5       17  37  37  37     0    -178.746     0.003   0.000   7.000   0.000
 S1   C1 #5      C6 #10     H6       17  37  37   5     0       0.656     0.001   0.000   7.000   0.000
 O1   S1 #1      C1 #5      C2        7  17  37  37     0    -156.167     0.232   0.000   1.423   0.000
 O1   S1 #1      C1 #5      C6        7  17  37  37     0      21.672     0.194   0.000   1.423   0.000
 O1   S1 #1      C9 #13     H91       7  17   1   5     0    -171.008     0.012   0.000   0.000   0.212
 O1   S1 #1      C9 #13     H92       7  17   1   5     0     -49.608     0.015   0.000   0.000   0.212
 O1   S1 #1      C9 #13     H93       7  17   1   5     0      69.610     0.013   0.000   0.000   0.212
 O2   C7 #11     O3 #4      C8        7   3   6   1     0       0.642    -0.252   0.682   7.184  -0.935
 O2   C7 #11     C2 #6      C1        7   3  37  37     1     -40.493     0.951   0.000   2.256   0.000
 O2   C7 #11     C2 #6      C3        7   3  37  37     1     138.331     0.997   0.000   2.256   0.000
 O3   C7 #11     C2 #6      C1        6   3  37  37     1     138.867     0.754   0.000   1.743   0.000
 O3   C7 #11     C2 #6      C3        6   3  37  37     1     -42.308     0.790   0.000   1.743   0.000
 C1   S1 #1      C9 #13     H91      37  17   1   5     0     -62.291     0.001   0.000   0.000   0.350
 C1   S1 #1      C9 #13     H92      37  17   1   5     0      59.109     0.000   0.000   0.000   0.350
 C1   S1 #1      C9 #13     H93      37  17   1   5     0     178.327     0.001   0.000   0.000   0.350
 C1   C2 #6      C3 #7      C4       37  37  37  37     0      -0.454     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0     179.382     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.311     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      H5       37  37  37   5     0     179.877     0.000   0.000   7.000   0.000
 C2   C1 #5      S1 #1      C9       37  37  17   1     0      93.896     1.416   0.000   1.423   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -0.835     0.001   0.000   7.000   0.000
 C2   C1 #5      C6 #10     H6       37  37  37   5     0     178.568     0.004   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -0.079     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H4       37  37  37   5     0    -179.798     0.000   0.000   7.000   0.000
 C2   C7 #11     O3 #4      C8       37   3   6   1     2    -178.704     0.003   0.000   5.500   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       0.899     0.002   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       0.152     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5       37  37  37   5     0    -179.413     0.001   0.000   7.000   0.000
 C4   C3 #7      C2 #6      C7       37  37  37   3     0    -179.299     0.001   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       37  37  37   5     0    -179.098     0.002   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0    -179.917     0.000   0.000   7.000   0.000
 C6   C1 #5      S1 #1      C9       37  37  17   1     0     -88.265     1.422   0.000   1.423   0.000
 C6   C1 #5      C2 #6      C7       37  37  37   3     0     179.709     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0     179.872     0.000   0.000   7.000   0.000
 C7   O3 #4      C8 #12     H81       3   6   1   5     0     179.567     0.000   0.572   0.000  -0.304
 C7   O3 #4      C8 #12     H82       3   6   1   5     0     -61.913     0.420   0.572   0.000  -0.304
 C7   O3 #4      C8 #12     H83       3   6   1   5     0      61.032     0.424   0.572   0.000  -0.304
 C7   C2 #6      C3 #7      H3        3  37  37   5     0       0.537     0.001   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H4        5  37  37   5     0       0.363     0.000   0.000   7.000   0.000
 H4   C4 #8      C5 #9      H5        5  37  37   5     0       0.307     0.000   0.000   7.000   0.000
 H5   C5 #9      C6 #10     H6        5  37  37   5     0       0.468     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.4291


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    22.891    22.822    46.649   -23.827    -7.325     7.394

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      S1 #1       3.031    1.394    2.729   -1.335  -14.899  3.959  0.118 
 O3 #4      S1 #1       4.293   -0.103    0.045   -0.148   -7.974  3.978  0.122 
 C1 #5      O2 #3       3.010    0.678    1.348   -0.670   -2.969  3.916  0.061 
 C1 #5      O3 #4       3.533   -0.013    0.240   -0.253   -1.913  3.936  0.063 
 C2 #6      O1 #2       3.931   -0.061    0.058   -0.119   -2.696  3.916  0.061 
 C3 #7      S1 #1       4.127   -0.132    0.182   -0.314   -2.169  4.225  0.135 
 C3 #7      O2 #3       3.533   -0.018    0.220   -0.238    5.943  3.916  0.061 
 C3 #7      O3 #4       2.757    2.200    3.449   -1.249    5.723  3.936  0.063 
 C4 #8      S1 #1       4.627   -0.107    0.041   -0.148   -2.583  4.225  0.135 
 C4 #8      O3 #4       4.106   -0.059    0.036   -0.095    5.154  3.936  0.063 
 C4 #8      C1 #5       2.814    3.709    5.484   -1.775   -0.835  4.193  0.068 
 C5 #9      S1 #1       4.093   -0.130    0.202   -0.331   -2.187  4.225  0.135 
 C5 #9      O1 #2       4.321   -0.047    0.017   -0.064    5.697  3.916  0.061 
 C5 #9      C2 #6       2.801    3.880    5.707   -1.827   -1.130  4.193  0.068 
 C6 #10     O1 #2       2.947    0.906    1.673   -0.767    6.232  3.916  0.061 
 C6 #10     O2 #3       4.373   -0.045    0.014   -0.059    6.419  3.916  0.061 
 C6 #10     C3 #7       2.784    4.106    6.003   -1.897    1.977  4.193  0.068 
 C7 #11     S1 #1       3.160    1.573    3.072   -1.499   11.926  4.130  0.132 
 C7 #11     C4 #8       3.773   -0.041    0.187   -0.228   -6.193  4.095  0.067 
 C7 #11     C5 #9       4.282   -0.062    0.038   -0.100   -7.287  4.095  0.067 
 C7 #11     C6 #10      3.793   -0.045    0.175   -0.221   -6.161  4.095  0.067 
 C8 #12     O2 #3       2.678    1.869    3.036   -1.167  -14.572  3.747  0.067 
 C8 #12     C2 #6       3.633   -0.004    0.278   -0.281    1.632  4.075  0.067 
 C8 #12     C3 #7       4.146   -0.066    0.053   -0.119   -3.324  4.075  0.067 
 C9 #13     O2 #3       3.299    0.017    0.322   -0.305  -10.937  3.747  0.067 
 C9 #13     C2 #6       3.563    0.031    0.349   -0.319    1.150  4.075  0.067 
 C9 #13     C5 #9       4.660   -0.044    0.012   -0.055   -2.046  4.075  0.067 
 C9 #13     C6 #10      3.462    0.106    0.490   -0.384   -2.059  4.075  0.067 
 C9 #13     C7 #11      3.813   -0.064    0.110   -0.174   10.543  3.961  0.068 
 H3 #14     O3 #4       2.529    0.454    0.869   -0.415   -8.304  3.325  0.035 
 H3 #14     C1 #5       3.423   -0.007    0.088   -0.096    0.688  3.793  0.025 
 H3 #14     C5 #9       3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H3 #14     C6 #10      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H3 #14     C7 #11      2.693    0.498    0.879   -0.381    8.632  3.633  0.027 
 H3 #14     C8 #12      3.777   -0.026    0.015   -0.041    3.644  3.599  0.028 
 H4 #15     C1 #5       3.901   -0.024    0.017   -0.041    0.807  3.793  0.025 
 H4 #15     C2 #6       3.417   -0.007    0.090   -0.097    0.929  3.793  0.025 
 H4 #15     C6 #10      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #15     H3 #14      2.469    0.060    0.204   -0.143    2.225  2.970  0.022 
 H5 #16     C1 #5       3.418   -0.007    0.090   -0.097    0.689  3.793  0.025 
 H5 #16     C2 #6       3.888   -0.024    0.018   -0.042    1.090  3.793  0.025 
 H5 #16     C3 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H5 #16     H4 #15      2.482    0.053    0.191   -0.138    2.213  2.970  0.022 
 H6 #17     S1 #1       2.900    0.674    1.257   -0.584    3.071  3.841  0.047 
 H6 #17     O1 #2       2.534    0.375    0.761   -0.386   -9.640  3.280  0.036 
 H6 #17     C2 #6       3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H6 #17     C3 #7       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #17     C4 #8       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H6 #17     C9 #13      3.504   -0.027    0.039   -0.067    2.712  3.599  0.028 
 H6 #17     H5 #16      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 H81 #18    C7 #11      3.251   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H82 #19    O2 #3       2.680    0.146    0.415   -0.269    0.000  3.280  0.036 
 H82 #19    C2 #6       4.002   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H82 #19    C7 #11      2.640    0.636    1.069   -0.433    0.000  3.633  0.027 
 H83 #20    O2 #3       2.676    0.150    0.422   -0.272    0.000  3.280  0.036 
 H83 #20    C2 #6       3.985   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H83 #20    C7 #11      2.634    0.653    1.092   -0.439    0.000  3.633  0.027 
 H91 #21    O1 #2       3.597   -0.029    0.011   -0.039    0.000  3.280  0.036 
 H91 #21    O2 #3       2.652    0.178    0.466   -0.288    0.000  3.280  0.036 
 H91 #21    C1 #5       2.898    0.298    0.579   -0.281    0.000  3.793  0.025 
 H91 #21    C2 #6       3.315    0.012    0.130   -0.118    0.000  3.793  0.025 
 H91 #21    C6 #10      3.823   -0.024    0.022   -0.047    0.000  3.793  0.025 
 H91 #21    C7 #11      3.318   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H92 #22    O1 #2       2.847    0.026    0.208   -0.182    0.000  3.280  0.036 
 H92 #22    C1 #5       2.863    0.351    0.655   -0.304    0.000  3.793  0.025 
 H92 #22    C2 #6       3.867   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H92 #22    C6 #10      3.154    0.068    0.231   -0.163    0.000  3.793  0.025 
 H92 #22    H6 #17      3.017   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H93 #23    O1 #2       2.973   -0.014    0.123   -0.137    0.000  3.280  0.036 
 H93 #23    C1 #5       3.702   -0.024    0.033   -0.058    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: NAESCB01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    C1 #3        41    N1 #4        10
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 H1 #9         5    H2 #10        5    H3 #11        5    H4 #12        5
 H5 #13        5    H6 #14        5    H7 #15        5    H8 #16        5
 H9 #17        5    H10 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   C1 #3       CS2M   N1 #4       NC=S
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 H1 #9       HC     H2 #10      HC     H3 #11      HC     H4 #12      HC  
 H5 #13      HC     H6 #14      HC     H7 #15      HC     H8 #16      HC  
 H9 #17      HC     H10 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    C1 #3      0.796    N1 #4     -0.896
 C2 #5      0.300    C3 #6      0.300    C4 #7      0.000    C5 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    H8 #16     0.000
 H9 #17     0.000    H10 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    C1 #3      0.000    N1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    H8 #16     0.000
 H9 #17     0.000    H10 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -36.35711
 
 Bond Stretching          2.54889
 Angle Bending            6.26771
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.49993
 Bond Torsion
     Rotatable Bonds     -1.91092
     Ring Bonds           0.00000
     Total Torsion       -1.91092
 Nonbonded
     vdW Repulsion       40.53974
     vdW Attraction     -20.02921
     Net vdW             20.51053
 Electrostatic          -63.27340
 
     RMS gradient =  5.29E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #3         72   41     0      1.718    1.678    0.040     0.487     4.519
 S2 #2      C1 #3         72   41     0      1.718    1.678    0.040     0.486     4.519
 C1 #3      N1 #4         41   10     0      1.365    1.325    0.040     0.806     7.466
 N1 #4      C2 #5         10    1     0      1.467    1.436    0.031     0.313     4.664
 N1 #4      C3 #6         10    1     0      1.467    1.436    0.031     0.312     4.664
 C2 #5      C4 #7          1    1     0      1.522    1.508    0.014     0.062     4.258
 C2 #5      H1 #9          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H2 #10         1    5     0      1.098    1.093    0.005     0.008     4.766
 C3 #6      C5 #8          1    1     0      1.522    1.508    0.014     0.062     4.258
 C3 #6      H3 #11         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H4 #12         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #7      H5 #13         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #7      H6 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #7      H7 #15         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H8 #16         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #8      H9 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #8      H10 #18        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.5489


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C1 #3      S2    72   41   72    0     117.225    130.128    -12.903      3.628      0.912
 S1   C1 #3      N1    72   41   10    0     121.385    121.240      0.145      0.000      1.039
 S2   C1 #3      N1    72   41   10    0     121.389    121.240      0.149      0.001      1.039
 C1   N1 #4      C2    41   10    1    0     122.407    118.033      4.374      0.419      1.031
 C1   N1 #4      C3    41   10    1    0     122.409    118.033      4.376      0.420      1.031
 C2   N1 #4      C3     1   10    1    0     115.185    117.909     -2.724      0.185      1.117
 N1   C2 #5      C4    10    1    1    0     112.604    109.960      2.644      0.158      1.050
 N1   C2 #5      H1    10    1    5    0     111.472    107.646      3.826      0.231      0.740
 N1   C2 #5      H2    10    1    5    0     108.028    107.646      0.382      0.002      0.740
 C4   C2 #5      H1     1    1    5    0     111.823    110.549      1.274      0.022      0.636
 C4   C2 #5      H2     1    1    5    0     108.211    110.549     -2.338      0.077      0.636
 H1   C2 #5      H2     5    1    5    0     104.232    108.836     -4.604      0.248      0.516
 N1   C3 #6      C5    10    1    1    0     112.604    109.960      2.644      0.158      1.050
 N1   C3 #6      H3    10    1    5    0     111.472    107.646      3.826      0.231      0.740
 N1   C3 #6      H4    10    1    5    0     108.029    107.646      0.383      0.002      0.740
 C5   C3 #6      H3     1    1    5    0     111.822    110.549      1.273      0.022      0.636
 C5   C3 #6      H4     1    1    5    0     108.211    110.549     -2.338      0.077      0.636
 H3   C3 #6      H4     5    1    5    0     104.231    108.836     -4.605      0.248      0.516
 C2   C4 #7      H5     1    1    5    0     110.177    110.549     -0.372      0.002      0.636
 C2   C4 #7      H6     1    1    5    0     112.071    110.549      1.522      0.032      0.636
 C2   C4 #7      H7     1    1    5    0     110.807    110.549      0.258      0.001      0.636
 H5   C4 #7      H6     5    1    5    0     108.081    108.836     -0.755      0.006      0.516
 H5   C4 #7      H7     5    1    5    0     108.054    108.836     -0.782      0.007      0.516
 H6   C4 #7      H7     5    1    5    0     107.506    108.836     -1.330      0.020      0.516
 C3   C5 #8      H8     1    1    5    0     110.178    110.549     -0.371      0.002      0.636
 C3   C5 #8      H9     1    1    5    0     112.071    110.549      1.522      0.032      0.636
 C3   C5 #8      H10    1    1    5    0     110.806    110.549      0.257      0.001      0.636
 H8   C5 #8      H9     5    1    5    0     108.079    108.836     -0.757      0.007      0.516
 H8   C5 #8      H10    5    1    5    0     108.056    108.836     -0.780      0.007      0.516
 H9   C5 #8      H10    5    1    5    0     107.506    108.836     -1.330      0.020      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.2677


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C1 #3      S2    72   41   72    0     117.225    -12.903      0.040     -0.652      0.500
 S2   C1 #3      S1    72   41   72    0     117.225    -12.903      0.040     -0.652      0.500
 S1   C1 #3      N1    72   41   10    0     121.385      0.145      0.040      0.007      0.500
 N1   C1 #3      S1    10   41   72    0     121.385      0.145      0.040      0.004      0.300
 S2   C1 #3      N1    72   41   10    0     121.389      0.149      0.040      0.008      0.500
 N1   C1 #3      S2    10   41   72    0     121.389      0.149      0.040      0.005      0.300
 C1   N1 #4      C2    41   10    1    0     122.407      4.374      0.040      0.133      0.300
 C2   N1 #4      C1     1   10   41    0     122.407      4.374      0.031      0.104      0.300
 C1   N1 #4      C3    41   10    1    0     122.409      4.376      0.040      0.133      0.300
 C3   N1 #4      C1     1   10   41    0     122.409      4.376      0.031      0.104      0.300
 C2   N1 #4      C3     1   10    1    0     115.185     -2.724      0.031     -0.014      0.063
 C3   N1 #4      C2     1   10    1    0     115.185     -2.724      0.031     -0.014      0.063
 N1   C2 #5      C4    10    1    1    0     112.604      2.644      0.031      0.071      0.338
 C4   C2 #5      N1     1    1   10    0     112.604      2.644      0.014      0.018      0.187
 N1   C2 #5      H1    10    1    5    0     111.472      3.826      0.031      0.079      0.261
 H1   C2 #5      N1     5    1   10    0     111.472      3.826      0.001      0.000      0.043
 N1   C2 #5      H2    10    1    5    0     108.028      0.382      0.031      0.008      0.261
 H2   C2 #5      N1     5    1   10    0     108.028      0.382      0.005      0.000      0.043
 C4   C2 #5      H1     1    1    5    0     111.823      1.274      0.014      0.010      0.227
 H1   C2 #5      C4     5    1    1    0     111.823      1.274      0.001      0.000      0.070
 C4   C2 #5      H2     1    1    5    0     108.211     -2.338      0.014     -0.019      0.227
 H2   C2 #5      C4     5    1    1    0     108.211     -2.338      0.005     -0.002      0.070
 H1   C2 #5      H2     5    1    5    0     104.232     -4.604      0.001     -0.002      0.115
 H2   C2 #5      H1     5    1    5    0     104.232     -4.604      0.005     -0.006      0.115
 N1   C3 #6      C5    10    1    1    0     112.604      2.644      0.031      0.071      0.338
 C5   C3 #6      N1     1    1   10    0     112.604      2.644      0.014      0.018      0.187
 N1   C3 #6      H3    10    1    5    0     111.472      3.826      0.031      0.079      0.261
 H3   C3 #6      N1     5    1   10    0     111.472      3.826      0.001      0.001      0.043
 N1   C3 #6      H4    10    1    5    0     108.029      0.383      0.031      0.008      0.261
 H4   C3 #6      N1     5    1   10    0     108.029      0.383      0.005      0.000      0.043
 C5   C3 #6      H3     1    1    5    0     111.822      1.273      0.014      0.010      0.227
 H3   C3 #6      C5     5    1    1    0     111.822      1.273      0.001      0.000      0.070
 C5   C3 #6      H4     1    1    5    0     108.211     -2.338      0.014     -0.019      0.227
 H4   C3 #6      C5     5    1    1    0     108.211     -2.338      0.005     -0.002      0.070
 H3   C3 #6      H4     5    1    5    0     104.231     -4.605      0.001     -0.002      0.115
 H4   C3 #6      H3     5    1    5    0     104.231     -4.605      0.005     -0.006      0.115
 C2   C4 #7      H5     1    1    5    0     110.177     -0.372      0.014     -0.003      0.227
 H5   C4 #7      C2     5    1    1    0     110.177     -0.372      0.001      0.000      0.070
 C2   C4 #7      H6     1    1    5    0     112.071      1.522      0.014      0.013      0.227
 H6   C4 #7      C2     5    1    1    0     112.071      1.522      0.000      0.000      0.070
 C2   C4 #7      H7     1    1    5    0     110.807      0.258      0.014      0.002      0.227
 H7   C4 #7      C2     5    1    1    0     110.807      0.258      0.002      0.000      0.070
 H5   C4 #7      H6     5    1    5    0     108.081     -0.755      0.001      0.000      0.115
 H6   C4 #7      H5     5    1    5    0     108.081     -0.755      0.000      0.000      0.115
 H5   C4 #7      H7     5    1    5    0     108.054     -0.782      0.001      0.000      0.115
 H7   C4 #7      H5     5    1    5    0     108.054     -0.782      0.002      0.000      0.115
 H6   C4 #7      H7     5    1    5    0     107.506     -1.330      0.000      0.000      0.115
 H7   C4 #7      H6     5    1    5    0     107.506     -1.330      0.002     -0.001      0.115
 C3   C5 #8      H8     1    1    5    0     110.178     -0.371      0.014     -0.003      0.227
 H8   C5 #8      C3     5    1    1    0     110.178     -0.371      0.001      0.000      0.070
 C3   C5 #8      H9     1    1    5    0     112.071      1.522      0.014      0.013      0.227
 H9   C5 #8      C3     5    1    1    0     112.071      1.522      0.000      0.000      0.070
 C3   C5 #8      H10    1    1    5    0     110.806      0.257      0.014      0.002      0.227
 H10  C5 #8      C3     5    1    1    0     110.806      0.257      0.002      0.000      0.070
 H8   C5 #8      H9     5    1    5    0     108.079     -0.757      0.001      0.000      0.115
 H9   C5 #8      H8     5    1    5    0     108.079     -0.757      0.000      0.000      0.115
 H8   C5 #8      H10    5    1    5    0     108.056     -0.780      0.001      0.000      0.115
 H10  C5 #8      H8     5    1    5    0     108.056     -0.780      0.002      0.000      0.115
 H9   C5 #8      H10    5    1    5    0     107.506     -1.330      0.000      0.000      0.115
 H10  C5 #8      H9     5    1    5    0     107.506     -1.330      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4999


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   N1 #4         72 41 72 10         0.000       0.000      0.180
 S1   C1   N1   S2 #2         72 41 10 72         0.000       0.000      0.180
 S2   C1   N1   S1 #1         72 41 10 72         0.000       0.000      0.180
 C1   N1   C2   C3 #6         41 10  1  1         0.000       0.000     -0.020
 C1   N1   C3   C2 #5         41 10  1  1         0.000       0.000     -0.020
 C2   N1   C3   C1 #3          1 10  1 41         0.000       0.000     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #3      N1 #4      C2       72  41  10   1     0     175.651     0.035   0.000   6.000   0.000
 S1   C1 #3      N1 #4      C3       72  41  10   1     0      -4.349     0.035   0.000   6.000   0.000
 S2   C1 #3      N1 #4      C2       72  41  10   1     0      -4.349     0.034   0.000   6.000   0.000
 S2   C1 #3      N1 #4      C3       72  41  10   1     0     175.651     0.035   0.000   6.000   0.000
 C1   N1 #4      C2 #5      C4       41  10   1   1     0     -85.676     0.388   0.000   0.000   1.000
 C1   N1 #4      C2 #5      H1       41  10   1   5     0      40.941     0.229   0.000   0.000   1.000
 C1   N1 #4      C2 #5      H2       41  10   1   5     0     154.884     0.374   0.000   0.000   1.000
 C1   N1 #4      C3 #6      C5       41  10   1   1     0     -85.675     0.388   0.000   0.000   1.000
 C1   N1 #4      C3 #6      H3       41  10   1   5     0      40.941     0.229   0.000   0.000   1.000
 C1   N1 #4      C3 #6      H4       41  10   1   5     0     154.885     0.374   0.000   0.000   1.000
 N1   C2 #5      C4 #7      H5       10   1   1   5     0    -178.058     0.001   0.000   0.000   0.427
 N1   C2 #5      C4 #7      H6       10   1   1   5     0      61.557     0.001   0.000   0.000   0.427
 N1   C2 #5      C4 #7      H7       10   1   1   5     0     -58.530     0.001   0.000   0.000   0.427
 N1   C3 #6      C5 #8      H8       10   1   1   5     0    -178.060     0.001   0.000   0.000   0.427
 N1   C3 #6      C5 #8      H9       10   1   1   5     0      61.557     0.001   0.000   0.000   0.427
 N1   C3 #6      C5 #8      H10      10   1   1   5     0     -58.530     0.001   0.000   0.000   0.427
 C2   N1 #4      C3 #6      C5        1  10   1   1     0      94.324     0.184   0.000   0.000   0.300
 C2   N1 #4      C3 #6      H3        1  10   1   5     0    -139.059     0.601   0.000   0.000   0.779
 C2   N1 #4      C3 #6      H4        1  10   1   5     0     -25.116     0.488   0.000   0.000   0.779
 C3   N1 #4      C2 #5      C4        1  10   1   1     0      94.324     0.184   0.000   0.000   0.300
 C3   N1 #4      C2 #5      H1        1  10   1   5     0    -139.059     0.601   0.000   0.000   0.779
 C3   N1 #4      C2 #5      H2        1  10   1   5     0     -25.115     0.488   0.000   0.000   0.779
 H1   C2 #5      C4 #7      H5        5   1   1   5     0      55.513    -0.715   0.284  -1.386   0.314
 H1   C2 #5      C4 #7      H6        5   1   1   5     0     -64.872    -0.929   0.284  -1.386   0.314
 H1   C2 #5      C4 #7      H7        5   1   1   5     0     175.041    -0.005   0.284  -1.386   0.314
 H2   C2 #5      C4 #7      H5        5   1   1   5     0     -58.725    -0.796   0.284  -1.386   0.314
 H2   C2 #5      C4 #7      H6        5   1   1   5     0    -179.110     0.000   0.284  -1.386   0.314
 H2   C2 #5      C4 #7      H7        5   1   1   5     0      60.803    -0.845   0.284  -1.386   0.314
 H3   C3 #6      C5 #8      H8        5   1   1   5     0      55.511    -0.715   0.284  -1.386   0.314
 H3   C3 #6      C5 #8      H9        5   1   1   5     0     -64.872    -0.929   0.284  -1.386   0.314
 H3   C3 #6      C5 #8      H10       5   1   1   5     0     175.041    -0.005   0.284  -1.386   0.314
 H4   C3 #6      C5 #8      H8        5   1   1   5     0     -58.726    -0.796   0.284  -1.386   0.314
 H4   C3 #6      C5 #8      H9        5   1   1   5     0    -179.109     0.000   0.284  -1.386   0.314
 H4   C3 #6      C5 #8      H10       5   1   1   5     0      60.804    -0.845   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.9109


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -44.674    20.511    40.540   -20.029   -63.273    -1.911

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      S1 #1       4.073   -0.081    0.302   -0.383  -13.594  4.393  0.117 
 C2 #5      S2 #2       3.057    4.403    6.831   -2.428  -18.042  4.393  0.117 
 C3 #6      S1 #1       3.057    4.403    6.831   -2.428  -18.042  4.393  0.117 
 C3 #6      S2 #2       4.073   -0.081    0.302   -0.383  -13.594  4.393  0.117 
 C4 #7      S1 #1       4.790   -0.095    0.038   -0.133    0.000  4.393  0.117 
 C4 #7      S2 #2       3.619    0.399    1.223   -0.824    0.000  4.393  0.117 
 C4 #7      C1 #3       3.288    0.195    0.650   -0.454    0.000  3.961  0.068 
 C4 #7      C3 #6       3.345    0.108    0.500   -0.392    0.000  3.938  0.068 
 C5 #8      S1 #1       3.618    0.399    1.223   -0.824    0.000  4.393  0.117 
 C5 #8      S2 #2       4.790   -0.095    0.038   -0.133    0.000  4.393  0.117 
 C5 #8      C1 #3       3.288    0.195    0.650   -0.454    0.000  3.961  0.068 
 C5 #8      C2 #5       3.345    0.108    0.500   -0.392    0.000  3.938  0.068 
 C5 #8      C4 #7       4.546   -0.042    0.010   -0.053    0.000  3.938  0.068 
 H1 #9      S1 #1       4.398   -0.034    0.020   -0.054    0.000  4.182  0.037 
 H1 #9      S2 #2       2.722    2.736    3.924   -1.188    0.000  4.182  0.037 
 H1 #9      C1 #3       2.711    0.457    0.822   -0.365    0.000  3.633  0.027 
 H1 #9      C3 #6       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H2 #10     S2 #2       4.065   -0.036    0.054   -0.090    0.000  4.182  0.037 
 H2 #10     C1 #3       3.323   -0.014    0.084   -0.098    0.000  3.633  0.027 
 H2 #10     C3 #6       2.501    1.072    1.660   -0.588    0.000  3.599  0.028 
 H2 #10     C5 #8       3.063    0.042    0.203   -0.160    0.000  3.599  0.028 
 H3 #11     S1 #1       2.722    2.736    3.924   -1.188    0.000  4.182  0.037 
 H3 #11     S2 #2       4.398   -0.034    0.020   -0.054    0.000  4.182  0.037 
 H3 #11     C1 #3       2.711    0.456    0.821   -0.365    0.000  3.633  0.027 
 H3 #11     C2 #5       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H4 #12     S1 #1       4.065   -0.036    0.054   -0.090    0.000  4.182  0.037 
 H4 #12     C1 #3       3.323   -0.014    0.084   -0.098    0.000  3.633  0.027 
 H4 #12     C2 #5       2.501    1.072    1.660   -0.588    0.000  3.599  0.028 
 H4 #12     C4 #7       3.063    0.042    0.203   -0.160    0.000  3.599  0.028 
 H4 #12     H2 #10      2.223    0.346    0.627   -0.282    0.000  2.970  0.022 
 H5 #13     S2 #2       4.335   -0.036    0.024   -0.059    0.000  4.182  0.037 
 H5 #13     N1 #4       3.427   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H5 #13     H1 #9       2.495    0.047    0.180   -0.134    0.000  2.970  0.022 
 H5 #13     H2 #10      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H6 #14     S1 #1       4.575   -0.030    0.012   -0.041    0.000  4.182  0.037 
 H6 #14     S2 #2       3.132    0.595    1.081   -0.487    0.000  4.182  0.037 
 H6 #14     C1 #3       3.138    0.024    0.167   -0.142    0.000  3.633  0.027 
 H6 #14     N1 #4       2.791    0.249    0.539   -0.289    0.000  3.563  0.030 
 H6 #14     C3 #6       3.861   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H6 #14     H1 #9       2.581    0.014    0.122   -0.108    0.000  2.970  0.022 
 H6 #14     H2 #10      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #15     S2 #2       4.368   -0.035    0.021   -0.056    0.000  4.182  0.037 
 H7 #15     C1 #3       3.687   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H7 #15     N1 #4       2.750    0.311    0.630   -0.318    0.000  3.563  0.030 
 H7 #15     C3 #6       3.152    0.012    0.145   -0.133    0.000  3.599  0.028 
 H7 #15     H1 #9       3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H7 #15     H2 #10      2.485    0.051    0.189   -0.137    0.000  2.970  0.022 
 H7 #15     H4 #12      2.623    0.004    0.100   -0.097    0.000  2.970  0.022 
 H8 #16     S1 #1       4.335   -0.036    0.024   -0.059    0.000  4.182  0.037 
 H8 #16     N1 #4       3.427   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H8 #16     H3 #11      2.495    0.047    0.180   -0.134    0.000  2.970  0.022 
 H8 #16     H4 #12      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H9 #17     S1 #1       3.132    0.595    1.081   -0.487    0.000  4.182  0.037 
 H9 #17     S2 #2       4.575   -0.030    0.012   -0.041    0.000  4.182  0.037 
 H9 #17     C1 #3       3.138    0.024    0.167   -0.142    0.000  3.633  0.027 
 H9 #17     N1 #4       2.791    0.249    0.539   -0.289    0.000  3.563  0.030 
 H9 #17     C2 #5       3.861   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H9 #17     H3 #11      2.581    0.014    0.122   -0.108    0.000  2.970  0.022 
 H9 #17     H4 #12      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #18    S1 #1       4.368   -0.035    0.021   -0.056    0.000  4.182  0.037 
 H10 #18    C1 #3       3.687   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H10 #18    N1 #4       2.750    0.311    0.630   -0.318    0.000  3.563  0.030 
 H10 #18    C2 #5       3.152    0.012    0.145   -0.133    0.000  3.599  0.028 
 H10 #18    H2 #10      2.623    0.004    0.100   -0.097    0.000  2.970  0.022 
 H10 #18    H3 #11      3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #18    H4 #12      2.485    0.051    0.189   -0.137    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: NHOXAL06
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2        41    O1 #3         7    O2 #4         6
 O3 #5        32    O4 #6        32    H1 #7        24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       COO    C2 #2       CO2M   O1 #3       O=CO   O2 #4       OC=O
 O3 #5       O2CM   O4 #6       O2CM   H1 #7       HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.573    C2 #2      0.947    O1 #3     -0.570    O2 #4     -0.650
 O3 #5     -0.900    O4 #6     -0.900    H1 #7      0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5     -0.500    O4 #6     -0.500    H1 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    118.48950
 
 Bond Stretching          1.49262
 Angle Bending            8.89434
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.17290
 Bond Torsion
     Rotatable Bonds      1.60400
     Ring Bonds           0.00000
     Total Torsion        1.60400
 Nonbonded
     vdW Repulsion        3.84573
     vdW Attraction      -2.19041
     Net vdW              1.65533
 Electrostatic          103.67032
 
     RMS gradient =  1.20E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3   41     0      1.547    1.482    0.065     1.158     4.286
 C1 #1      O1 #3          3    7     0      1.225    1.222    0.003     0.008    12.950
 C1 #1      O2 #4          3    6     0      1.358    1.355    0.003     0.004     5.801
 C2 #2      O3 #5         41   32     0      1.276    1.261    0.015     0.156     9.756
 C2 #2      O4 #6         41   32     0      1.275    1.261    0.014     0.135     9.756
 O2 #4      H1 #7          6   24     0      0.973    0.981   -0.008     0.032     7.403

      TOTAL BOND STRAIN ENERGY =     1.4926


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1    41    3    7    0     123.053    112.087     10.966      3.119      1.281
 C2   C1 #1      O2    41    3    6    0     113.885    102.658     11.227      3.761      1.477
 O1   C1 #1      O2     7    3    6    0     123.062    124.425     -1.363      0.047      1.155
 C1   C2 #2      O3     3   41   32    0     117.261    114.810      2.451      0.157      1.210
 C1   C2 #2      O4     3   41   32    0     116.807    114.810      1.997      0.104      1.210
 O3   C2 #2      O4    32   41   32    0     125.932    130.600     -4.668      0.583      1.181
 C1   O2 #4      H1     3    6   24    0     102.856    111.948     -9.092      1.124      0.583

     TOTAL ANGLE STRAIN ENERGY =     8.8943


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1    41    3    7    0     123.053     10.966      0.065      0.540      0.300
 O1   C1 #1      C2     7    3   41    0     123.053     10.966      0.003      0.024      0.300
 C2   C1 #1      O2    41    3    6    0     113.885     11.227      0.065      0.553      0.300
 O2   C1 #1      C2     6    3   41    0     113.885     11.227      0.003      0.027      0.300
 O1   C1 #1      O2     7    3    6    0     123.062     -1.363      0.003     -0.006      0.578
 O2   C1 #1      O1     6    3    7    0     123.062     -1.363      0.003     -0.005      0.494
 C1   C2 #2      O3     3   41   32    0     117.261      2.451      0.065      0.121      0.300
 O3   C2 #2      C1    32   41    3    0     117.261      2.451      0.015      0.028      0.300
 C1   C2 #2      O4     3   41   32    0     116.807      1.997      0.065      0.098      0.300
 O4   C2 #2      C1    32   41    3    0     116.807      1.997      0.014      0.021      0.300
 O3   C2 #2      O4    32   41   32    0     125.932     -4.668      0.015     -0.116      0.652
 O4   C2 #2      O3    32   41   32    0     125.932     -4.668      0.014     -0.107      0.652
 C1   O2 #4      H1     3    6   24    0     102.856     -9.092      0.003     -0.016      0.215
 H1   O2 #4      C1    24    6    3    0     102.856     -9.092     -0.008      0.011      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1729


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O2 #4         41  3  7  6         0.000       0.000      0.127
 C2   C1   O2   O1 #3         41  3  6  7         0.000       0.000      0.127
 O1   C1   O2   C2 #2          7  3  6 41         0.000       0.000      0.127
 C1   C2   O3   O4 #6          3 41 32 32         0.000       0.000      0.180
 C1   C2   O4   O3 #5          3 41 32 32         0.000       0.000      0.180
 O3   C2   O4   C1 #1         32 41 32  3         0.000       0.000      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   C1 #1      O2 #4      H1       41   3   6  24     0    -180.000     0.000   0.000   5.500   0.000
 O1   C1 #1      C2 #2      O3        7   3  41  32     0    -180.000     0.000   0.000   1.800   0.000
 O1   C1 #1      C2 #2      O4        7   3  41  32     0       0.001     0.000   0.000   1.800   0.000
 O1   C1 #1      O2 #4      H1        7   3   6  24     0       0.000     1.604   1.662   6.152  -0.058
 O2   C1 #1      C2 #2      O3        6   3  41  32     0       0.000     0.000   0.000   1.800   0.000
 O2   C1 #1      C2 #2      O4        6   3  41  32     0    -180.000     0.000   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =     1.6040


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   106.930     1.655     3.846    -2.190   103.670     1.604

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #5      O1 #3       3.537   -0.076    0.082   -0.158   35.620  3.559  0.076 
 O3 #5      O2 #4       2.684    1.235    2.236   -1.001   53.291  3.590  0.076 
 O4 #6      O1 #3       2.793    0.619    1.350   -0.731   44.946  3.559  0.076 
 O4 #6      O2 #4       3.578   -0.076    0.079   -0.155   40.154  3.590  0.076 
 H1 #7      C2 #2       3.230   -0.032    0.043   -0.075   35.953  3.299  0.033 
 H1 #7      O1 #3       2.244   -0.011    0.055   -0.066  -30.937  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: PHOSLA10

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S          16
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    N1 #4        39
 N2 #5        65    N3 #6        66    C1 #7         2    C2 #8         1
 C3 #9        64    C4 #10       63    H11 #11       5    H12 #12       5
 H13 #13       5    H3 #14        5    H4 #15        5    O1B #16       6
 C1B #17       2    C2B #18       1    H11B #19      5    H12B #20      5
 H13B #21      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       OP     N1 #4       NPYL
 N2 #5       N5A    N3 #6       N5B    C1 #7       C=C    C2 #8       CR  
 C3 #9       C5B    C4 #10      C5A    H11 #11     HC     H12 #12     HC  
 H13 #13     HC     H3 #14      HC     H4 #15      HC     O1B #16     OPO2
 C1B #17     C=C    C2B #18     CR     H11B #19    HC     H12B #20    HC  
 H13B #21    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.358    O1 #2     -0.348    O2 #3     -0.700    N1 #4      0.454
 N2 #5     -0.707    N3 #6     -0.565    C1 #7     -0.061    C2 #8      0.138
 C3 #9      0.366    C4 #10     0.037    H11 #11    0.000    H12 #12    0.000
 H13 #13    0.000    H3 #14     0.150    H4 #15     0.150    O1B #16   -0.348
 C1B #17   -0.061    C2B #18    0.138    H11B #19   0.000    H12B #20   0.000
 H13B #21   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    H11 #11    0.000    H12 #12    0.000
 H13 #13    0.000    H3 #14     0.000    H4 #15     0.000    O1B #16    0.000
 C1B #17    0.000    C2B #18    0.000    H11B #19   0.000    H12B #20   0.000
 H13B #21   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    112.07078
 
 Bond Stretching          1.50444
 Angle Bending           26.98499
 Out-of-Plane Bending     0.00014
 Stretch-Bend            -1.61646
 Bond Torsion
     Rotatable Bonds     -2.93378
     Ring Bonds           3.34454
     Total Torsion        0.41076
 Nonbonded
     vdW Repulsion       12.57873
     vdW Attraction     -11.04384
     Net vdW              1.53489
 Electrostatic           83.25203
 
     RMS gradient =  7.70E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.636    1.630    0.006     0.012     5.243
 P1 #1      O2 #3         25   32     0      1.499    1.510   -0.011     0.074     8.296
 P1 #1      N1 #4         25   39     0      1.682    1.676    0.006     0.012     4.370
 P1 #1      O1B #16       25    6     0      1.636    1.630    0.006     0.012     5.243
 O1 #2      C1 #7          6    2     0      1.408    1.373    0.035     0.459     5.520
 N1 #4      N2 #5         39   65     0      1.369    1.339    0.030     0.345     5.513
 N1 #4      C4 #10        39   63     0      1.375    1.364    0.011     0.052     6.301
 N2 #5      C3 #9         65   64     0      1.333    1.335   -0.002     0.001     8.258
 N3 #6      C3 #9         66   64     0      1.361    1.369   -0.008     0.019     4.456
 N3 #6      C4 #10        66   63     0      1.311    1.313   -0.002     0.002     8.326
 C1 #7      C2 #8          2    1     0      1.485    1.482    0.003     0.003     4.539
 C1 #7      C1B #17        2    2     0      1.341    1.333    0.008     0.045     9.505
 C2 #8      H11 #11        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #8      H12 #12        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #8      H13 #13        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #9      H3 #14        64    5     0      1.083    1.080    0.003     0.004     5.506
 C4 #10     H4 #15        63    5     0      1.082    1.080    0.002     0.001     5.531
 O1B #16    C1B #17        6    2     0      1.408    1.373    0.035     0.459     5.520
 C1B #17    C2B #18        2    1     0      1.485    1.482    0.003     0.003     4.539
 C2B #18    H11B #19       1    5     0      1.095    1.093    0.002     0.001     4.766
 C2B #18    H12B #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C2B #18    H13B #21       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.5044


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     118.033    109.688      8.345      2.158      1.501
 O1   P1 #1      N1     6   25   39    0     106.576     97.314      9.262      2.844      1.617
 O1   P1 #1      O1B    6   25    6    0      96.516     99.311     -2.795      0.309      1.769
 O2   P1 #1      N1    32   25   39    0     109.724     99.255     10.469      3.574      1.605
 O2   P1 #1      O1B   32   25    6    0     118.033    109.688      8.345      2.158      1.501
 N1   P1 #1      O1B   39   25    6    0     106.576     97.314      9.262      2.844      1.617
 P1   O1 #2      C1    25    6    2    0     108.757    120.078    -11.321      3.107      1.025
 P1   N1 #4      N2    25   39   65    0     121.404    118.135      3.269      0.216      0.944
 P1   N1 #4      C4    25   39   63    0     129.877    134.561     -4.684      0.331      0.667
 N2   N1 #4      C4    65   39   63    0     108.719    112.087     -3.368      0.327      1.284
 N1   N2 #5      C3    39   65   64    0     102.073    101.550      0.523      0.010      1.738
 C3   N3 #6      C4    64   66   63    0     102.841    103.779     -0.938      0.023      1.206
 O1   C1 #7      C2     6    2    1    0     116.638    115.518      1.120      0.032      1.160
 O1   C1 #7      C1B    6    2    2    0     112.983    121.267     -8.284      1.778      1.117
 C2   C1 #7      C1B    1    2    2    0     130.379    122.141      8.238      0.942      0.672
 C1   C2 #8      H11    2    1    5    0     110.137    110.292     -0.155      0.000      0.632
 C1   C2 #8      H12    2    1    5    0     112.430    110.292      2.138      0.062      0.632
 C1   C2 #8      H13    2    1    5    0     110.146    110.292     -0.146      0.000      0.632
 H11  C2 #8      H12    5    1    5    0     107.856    108.836     -0.980      0.011      0.516
 H11  C2 #8      H13    5    1    5    0     108.284    108.836     -0.552      0.003      0.516
 H12  C2 #8      H13    5    1    5    0     107.859    108.836     -0.977      0.011      0.516
 N2   C3 #9      N3    65   64   66    0     115.601    115.369      0.232      0.001      1.055
 N2   C3 #9      H3    65   64    5    0     121.284    118.412      2.872      0.118      0.664
 N3   C3 #9      H3    66   64    5    0     123.115    120.478      2.637      0.105      0.699
 N1   C4 #10     N3    39   63   66    0     110.767    110.865     -0.098      0.000      1.012
 N1   C4 #10     H4    39   63    5    0     122.023    121.127      0.896      0.011      0.617
 N3   C4 #10     H4    66   63    5    0     127.210    125.134      2.076      0.060      0.643
 P1   O1B #16    C1B   25    6    2    0     108.757    120.078    -11.321      3.107      1.025
 C1   C1B #17    O1B    2    2    6    0     112.982    121.267     -8.285      1.778      1.117
 C1   C1B #17    C2B    2    2    1    0     130.379    122.141      8.238      0.942      0.672
 O1B  C1B #17    C2B    6    2    1    0     116.638    115.518      1.120      0.032      1.160
 C1B  C2B #18    H11B   2    1    5    0     110.137    110.292     -0.155      0.000      0.632
 C1B  C2B #18    H12B   2    1    5    0     112.430    110.292      2.138      0.062      0.632
 C1B  C2B #18    H13B   2    1    5    0     110.146    110.292     -0.146      0.000      0.632
 H11B C2B #18    H12B   5    1    5    0     107.856    108.836     -0.980      0.011      0.516
 H11B C2B #18    H13B   5    1    5    0     108.284    108.836     -0.552      0.003      0.516
 H12B C2B #18    H13B   5    1    5    0     107.859    108.836     -0.977      0.011      0.516

     TOTAL ANGLE STRAIN ENERGY =    26.9850


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     118.033      8.345      0.006      0.035      0.300
 O2   P1 #1      O1    32   25    6    0     118.033      8.345     -0.011     -0.069      0.300
 O1   P1 #1      N1     6   25   39    0     106.576      9.262      0.006      0.039      0.300
 N1   P1 #1      O1    39   25    6    0     106.576      9.262      0.006      0.043      0.300
 O1   P1 #1      O1B    6   25    6    0      96.516     -2.795      0.006     -0.012      0.300
 O1B  P1 #1      O1     6   25    6    0      96.516     -2.795      0.006     -0.012      0.300
 O2   P1 #1      N1    32   25   39    0     109.724     10.469     -0.011     -0.087      0.300
 N1   P1 #1      O2    39   25   32    0     109.724     10.469      0.006      0.048      0.300
 O2   P1 #1      O1B   32   25    6    0     118.033      8.345     -0.011     -0.069      0.300
 O1B  P1 #1      O2     6   25   32    0     118.033      8.345      0.006      0.035      0.300
 N1   P1 #1      O1B   39   25    6    0     106.576      9.262      0.006      0.043      0.300
 O1B  P1 #1      N1     6   25   39    0     106.576      9.262      0.006      0.039      0.300
 P1   O1 #2      C1    25    6    2    0     108.757    -11.321      0.006     -0.080      0.500
 C1   O1 #2      P1     2    6   25    0     108.757    -11.321      0.035     -0.300      0.300
 P1   N1 #4      N2    25   39   65    0     121.404      3.269      0.006      0.025      0.500
 N2   N1 #4      P1    65   39   25    0     121.404      3.269      0.030      0.075      0.300
 P1   N1 #4      C4    25   39   63    0     129.877     -4.684      0.006     -0.036      0.500
 C4   N1 #4      P1    63   39   25    0     129.877     -4.684      0.011     -0.038      0.300
 N2   N1 #4      C4    65   39   63    0     108.719     -3.368      0.030     -0.130      0.506
 C4   N1 #4      N2    63   39   65    0     108.719     -3.368      0.011     -0.068      0.741
 N1   N2 #5      C3    39   65   64    0     102.073      0.523      0.030      0.021      0.528
 C3   N2 #5      N1    64   65   39    0     102.073      0.523     -0.002     -0.001      0.644
 C3   N3 #6      C4    64   66   63    0     102.841     -0.938     -0.008     -0.003     -0.173
 C4   N3 #6      C3    63   66   64    0     102.841     -0.938     -0.002      0.001      0.213
 O1   C1 #7      C2     6    2    1    0     116.638      1.120      0.035      0.030      0.300
 C2   C1 #7      O1     1    2    6    0     116.638      1.120      0.003      0.002      0.300
 O1   C1 #7      C1B    6    2    2    0     112.983     -8.284      0.035     -0.422      0.576
 C1B  C1 #7      O1     2    2    6    0     112.983     -8.284      0.008     -0.020      0.118
 C2   C1 #7      C1B    1    2    2    0     130.379      8.238      0.003      0.012      0.203
 C1B  C1 #7      C2     2    2    1    0     130.379      8.238      0.008      0.035      0.207
 C1   C2 #8      H11    2    1    5    0     110.137     -0.155      0.003      0.000      0.234
 H11  C2 #8      C1     5    1    2    0     110.137     -0.155      0.002      0.000      0.088
 C1   C2 #8      H12    2    1    5    0     112.430      2.138      0.003      0.004      0.234
 H12  C2 #8      C1     5    1    2    0     112.430      2.138      0.000      0.000      0.088
 C1   C2 #8      H13    2    1    5    0     110.146     -0.146      0.003      0.000      0.234
 H13  C2 #8      C1     5    1    2    0     110.146     -0.146      0.001      0.000      0.088
 H11  C2 #8      H12    5    1    5    0     107.856     -0.980      0.002      0.000      0.115
 H12  C2 #8      H11    5    1    5    0     107.856     -0.980      0.000      0.000      0.115
 H11  C2 #8      H13    5    1    5    0     108.284     -0.552      0.002      0.000      0.115
 H13  C2 #8      H11    5    1    5    0     108.284     -0.552      0.001      0.000      0.115
 H12  C2 #8      H13    5    1    5    0     107.859     -0.977      0.000      0.000      0.115
 H13  C2 #8      H12    5    1    5    0     107.859     -0.977      0.001      0.000      0.115
 N2   C3 #9      N3    65   64   66    0     115.601      0.232     -0.002      0.000      0.406
 N3   C3 #9      N2    66   64   65    0     115.601      0.232     -0.008      0.000      0.066
 N2   C3 #9      H3    65   64    5    0     121.284      2.872     -0.002     -0.005      0.436
 H3   C3 #9      N2     5   64   65    0     121.284      2.872      0.003      0.001      0.051
 N3   C3 #9      H3    66   64    5    0     123.115      2.637     -0.008     -0.023      0.452
 H3   C3 #9      N3     5   64   66    0     123.115      2.637      0.003      0.002      0.113
 N1   C4 #10     N3    39   63   66    0     110.767     -0.098      0.011     -0.001      0.436
 N3   C4 #10     N1    66   63   39    0     110.767     -0.098     -0.002      0.000      0.525
 N1   C4 #10     H4    39   63    5    0     122.023      0.896      0.011      0.016      0.654
 H4   C4 #10     N1     5   63   39    0     122.023      0.896      0.002      0.000      0.009
 N3   C4 #10     H4    66   63    5    0     127.210      2.076     -0.002     -0.004      0.464
 H4   C4 #10     N3     5   63   66    0     127.210      2.076      0.002      0.001      0.110
 P1   O1B #16    C1B   25    6    2    0     108.757    -11.321      0.006     -0.080      0.500
 C1B  O1B #16    P1     2    6   25    0     108.757    -11.321      0.035     -0.300      0.300
 C1   C1B #17    O1B    2    2    6    0     112.982     -8.285      0.008     -0.020      0.118
 O1B  C1B #17    C1     6    2    2    0     112.982     -8.285      0.035     -0.422      0.576
 C1   C1B #17    C2B    2    2    1    0     130.379      8.238      0.008      0.035      0.207
 C2B  C1B #17    C1     1    2    2    0     130.379      8.238      0.003      0.012      0.203
 O1B  C1B #17    C2B    6    2    1    0     116.638      1.120      0.035      0.030      0.300
 C2B  C1B #17    O1B    1    2    6    0     116.638      1.120      0.003      0.002      0.300
 C1B  C2B #18    H11B   2    1    5    0     110.137     -0.155      0.003      0.000      0.234
 H11B C2B #18    C1B    5    1    2    0     110.137     -0.155      0.002      0.000      0.088
 C1B  C2B #18    H12B   2    1    5    0     112.430      2.138      0.003      0.004      0.234
 H12B C2B #18    C1B    5    1    2    0     112.430      2.138      0.000      0.000      0.088
 C1B  C2B #18    H13B   2    1    5    0     110.146     -0.146      0.003      0.000      0.234
 H13B C2B #18    C1B    5    1    2    0     110.146     -0.146      0.001      0.000      0.088
 H11B C2B #18    H12B   5    1    5    0     107.856     -0.980      0.002      0.000      0.115
 H12B C2B #18    H11B   5    1    5    0     107.856     -0.980      0.000      0.000      0.115
 H11B C2B #18    H13B   5    1    5    0     108.284     -0.552      0.002      0.000      0.115
 H13B C2B #18    H11B   5    1    5    0     108.284     -0.552      0.001      0.000      0.115
 H12B C2B #18    H13B   5    1    5    0     107.859     -0.977      0.000      0.000      0.115
 H13B C2B #18    H12B   5    1    5    0     107.859     -0.977      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.6165


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   N2   C4 #10        25 39 65 63         0.000       0.000      0.020
 P1   N1   C4   N2 #5         25 39 63 65         0.000       0.000      0.020
 N2   N1   C4   P1 #1         65 39 63 25         0.000       0.000      0.020
 O1   C1   C2   C1B #17        6  2  1  2        -0.216       0.000      0.020
 O1   C1   C1B  C2 #8          6  2  2  1         0.210       0.000      0.020
 C2   C1   C1B  O1 #2          1  2  2  6        -0.253       0.000      0.020
 N2   C3   N3   H3 #14        65 64 66  5         0.000       0.000      0.094
 N2   C3   H3   N3 #6         65 64  5 66         0.000       0.000      0.094
 N3   C3   H3   N2 #5         66 64  5 65         0.000       0.000      0.094
 N1   C4   N3   H4 #15        39 63 66  5         0.000       0.000      0.068
 N1   C4   H4   N3 #6         39 63  5 66         0.000       0.000      0.068
 N3   C4   H4   N1 #4         66 63  5 39         0.000       0.000      0.068
 C1   C1B  O1B  C2B #18        2  2  6  1         0.210       0.000      0.020
 C1   C1B  C2B  O1B #16        2  2  1  6        -0.253       0.000      0.020
 O1B  C1B  C2B  C1 #7          6  2  1  2         0.216       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0001


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #2      C1 #7      C2       25   6   2   1     0    -179.311     0.000   0.000   3.100   0.000
 P1   O1 #2      C1 #7      C1B      25   6   2   2     0       0.454     0.000   0.000   3.100   0.000
 P1   N1 #4      N2 #5      C3       25  39  65  64     0     180.000     0.000   0.000   4.000   0.000
 P1   N1 #4      C4 #10     N3       25  39  63  66     0     180.000     0.000   0.000   4.000   0.000
 P1   N1 #4      C4 #10     H4       25  39  63   5     0       0.000     0.000   0.000   4.000   0.000
 P1   O1B #16    C1B #17    C1       25   6   2   2     0      -0.454     0.000   0.000   3.100   0.000
 P1   O1B #16    C1B #17    C2B      25   6   2   1     0     179.311     0.000   0.000   3.100   0.000
 O1   P1 #1      N1 #4      N2        6  25  39  65     0     -51.123     0.000   0.000   0.000   0.000
 O1   P1 #1      N1 #4      C4        6  25  39  63     0     128.876     0.000   0.000   0.000   0.000
 O1   P1 #1      O1B #16    C1B       6  25   6   2     0       0.628     0.650   0.000   0.000   0.650
 O1   C1 #7      C2 #8      H11       6   2   1   5     0      59.468     0.000   0.000   0.000   0.000
 O1   C1 #7      C2 #8      H12       6   2   1   5     0     179.778     0.000   0.000   0.000   0.000
 O1   C1 #7      C2 #8      H13       6   2   1   5     0     -59.902     0.000   0.000   0.000   0.000
 O1   C1 #7      C1B #17    O1B       6   2   2   6     0       0.000     0.000   0.000  12.000   0.000
 O1   C1 #7      C1B #17    C2B       6   2   2   1     0    -179.725     0.000   0.000  12.000   0.000
 O2   P1 #1      O1 #2      C1       32  25   6   2     0    -127.264     0.627   0.000   0.000   0.650
 O2   P1 #1      N1 #4      N2       32  25  39  65     0    -180.000     0.000   0.000   0.000   0.000
 O2   P1 #1      N1 #4      C4       32  25  39  63     0       0.000     0.000   0.000   0.000   0.000
 O2   P1 #1      O1B #16    C1B      32  25   6   2     0     127.264     0.627   0.000   0.000   0.650
 N1   P1 #1      O1 #2      C1       39  25   6   2     0     108.859     0.596   0.000   0.000   0.650
 N1   P1 #1      O1B #16    C1B      39  25   6   2     0    -108.859     0.596   0.000   0.000   0.650
 N1   N2 #5      C3 #9      N3       39  65  64  66     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #5      C3 #9      H3       39  65  64   5     0    -180.000     0.000   0.000   7.000   0.000
 N1   C4 #10     N3 #6      C3       39  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #4      P1 #1      O1B      65  39  25   6     0      51.124     0.000   0.000   0.000   0.000
 N2   N1 #4      C4 #10     N3       65  39  63  66     0       0.000     0.000   0.000   4.000   0.000
 N2   N1 #4      C4 #10     H4       65  39  63   5     0     180.000     0.000   0.000   4.000   0.000
 N2   C3 #9      N3 #6      C4       65  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 C1   O1 #2      P1 #1      O1B       2   6  25   6     0      -0.628     0.650   0.000   0.000   0.650
 C1   C1B #17    C2B #18    H11B      2   2   1   5     0     120.248    -0.717   0.501  -0.410  -0.535
 C1   C1B #17    C2B #18    H12B      2   2   1   5     0      -0.062    -0.034   0.501  -0.410  -0.535
 C1   C1B #17    C2B #18    H13B      2   2   1   5     0    -120.382    -0.716   0.501  -0.410  -0.535
 C2   C1 #7      C1B #17    O1B       1   2   2   6     0     179.725     0.000   0.000  12.000   0.000
 C2   C1 #7      C1B #17    C2B       1   2   2   1     0       0.000    -0.403  -0.403  12.000   0.000
 C3   N2 #5      N1 #4      C4       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C3   N3 #6      C4 #10     H4       64  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 C4   N1 #4      P1 #1      O1B      63  39  25   6     0    -128.876     0.000   0.000   0.000   0.000
 C4   N3 #6      C3 #9      H3       63  66  64   5     0     180.000     0.000   0.000   7.000   0.000
 H11  C2 #8      C1 #7      C1B       5   1   2   2     0    -120.248    -0.717   0.501  -0.410  -0.535
 H12  C2 #8      C1 #7      C1B       5   1   2   2     0       0.061    -0.034   0.501  -0.410  -0.535
 H13  C2 #8      C1 #7      C1B       5   1   2   2     0     120.381    -0.716   0.501  -0.410  -0.535
 O1B  C1B #17    C2B #18    H11B      6   2   1   5     0     -59.468     0.000   0.000   0.000   0.000
 O1B  C1B #17    C2B #18    H12B      6   2   1   5     0    -179.778     0.000   0.000   0.000   0.000
 O1B  C1B #17    C2B #18    H13B      6   2   1   5     0      59.902     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.4108


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    81.853     1.535    12.579   -11.044    83.252    -2.934

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      O1 #2       3.117    0.189    0.656   -0.467   19.337  3.742  0.071 
 N2 #5      O2 #3       3.883   -0.069    0.049   -0.118   31.333  3.767  0.072 
 N3 #6      P1 #1       3.854   -0.126    0.075   -0.201  -48.991  3.679  0.136 
 C1 #7      O2 #3       3.670   -0.045    0.165   -0.210    2.883  3.955  0.064 
 C1 #7      N1 #4       3.516    0.077    0.448   -0.372   -1.948  4.095  0.069 
 C1 #7      N2 #5       3.609   -0.001    0.289   -0.290    3.945  4.055  0.068 
 C2 #8      P1 #1       3.877   -0.130    0.117   -0.247   11.906  3.842  0.131 
 C3 #9      P1 #1       3.726   -0.093    0.300   -0.393   32.795  3.995  0.125 
 C3 #9      O1 #2       4.305   -0.050    0.020   -0.070   -9.709  3.936  0.063 
 C4 #10     O1 #2       3.851   -0.062    0.083   -0.145   -0.811  3.936  0.063 
 C4 #10     O2 #3       3.090    0.562    1.200   -0.638   -2.027  3.955  0.064 
 H11 #11    O1 #2       2.746    0.114    0.358   -0.245    0.000  3.325  0.035 
 H12 #12    O1 #2       3.401   -0.034    0.026   -0.061    0.000  3.325  0.035 
 H13 #13    O1 #2       2.749    0.111    0.354   -0.243    0.000  3.325  0.035 
 H3 #14     N1 #4       3.145    0.023    0.168   -0.145    5.303  3.633  0.028 
 H3 #14     C4 #10      3.133    0.079    0.249   -0.170    0.428  3.793  0.025 
 H4 #15     P1 #1       3.050    0.008    0.278   -0.270   16.371  3.449  0.061 
 H4 #15     O2 #3       2.815    0.085    0.306   -0.221  -12.171  3.368  0.034 
 H4 #15     N2 #5       3.256   -0.015    0.092   -0.107   -7.986  3.563  0.030 
 H4 #15     C3 #9       3.152    0.069    0.233   -0.164    4.270  3.793  0.025 
 O1B #16    N2 #5       3.117    0.189    0.656   -0.467   19.337  3.742  0.071 
 O1B #16    C2 #8       3.746   -0.068    0.074   -0.142   -3.155  3.771  0.068 
 O1B #16    C3 #9       4.305   -0.050    0.020   -0.070   -9.709  3.936  0.063 
 O1B #16    C4 #10      3.851   -0.062    0.083   -0.145   -0.811  3.936  0.063 
 C1B #17    O2 #3       3.670   -0.045    0.165   -0.210    2.883  3.955  0.064 
 C1B #17    N1 #4       3.516    0.077    0.448   -0.372   -1.948  4.095  0.069 
 C1B #17    N2 #5       3.609   -0.001    0.289   -0.290    3.945  4.055  0.068 
 C1B #17    H11 #11     3.258    0.027    0.159   -0.132    0.000  3.793  0.025 
 C1B #17    H12 #12     2.771    0.533    0.908   -0.375    0.000  3.793  0.025 
 C1B #17    H13 #13     3.259    0.027    0.159   -0.132    0.000  3.793  0.025 
 C2B #18    P1 #1       3.877   -0.130    0.117   -0.247   11.906  3.842  0.131 
 C2B #18    O1 #2       3.746   -0.068    0.074   -0.142   -3.155  3.771  0.068 
 C2B #18    C2 #8       3.265    0.201    0.659   -0.458    1.435  3.938  0.068 
 C2B #18    H12 #12     2.931    0.120    0.333   -0.213    0.000  3.599  0.028 
 H11B #19   C1 #7       3.258    0.027    0.159   -0.132    0.000  3.793  0.025 
 H11B #19   O1B #16     2.746    0.114    0.358   -0.245    0.000  3.325  0.035 
 H12B #20   C1 #7       2.771    0.533    0.908   -0.375    0.000  3.793  0.025 
 H12B #20   C2 #8       2.931    0.120    0.333   -0.213    0.000  3.599  0.028 
 H12B #20   H12 #12     2.266    0.266    0.515   -0.249    0.000  2.970  0.022 
 H12B #20   O1B #16     3.401   -0.034    0.026   -0.061    0.000  3.325  0.035 
 H13B #21   C1 #7       3.259    0.027    0.159   -0.132    0.000  3.793  0.025 
 H13B #21   O1B #16     2.749    0.111    0.354   -0.243    0.000  3.325  0.035 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: PHOSLB10

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           3
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3         6    O3 #4        32
 N1 #5         9    N2 #6        40    N3 #7        40    C1 #8         2
 C2 #9         2    C3 #10        1    C4 #11        1    C5 #12        3
 C6 #13        1    C7 #14        1    C8 #15        1    C9 #16        1
 H31 #17       5    H32 #18       5    H33 #19       5    H41 #20       5
 H42 #21       5    H43 #22       5    H62 #23       5    H63 #24       5
 H71 #25       5    H72 #26       5    H73 #27       5    H81 #28       5
 H82 #29       5    H83 #30       5    H91 #31       5    H92 #32       5
 H93 #33       5    H2 #34        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       OPO2   O3 #4       OP  
 N1 #5       N=C    N2 #6       NC=N   N3 #7       NC=N   C1 #8       C=C 
 C2 #9       C=C    C3 #10      CR     C4 #11      CR     C5 #12      CGD 
 C6 #13      CR     C7 #14      CR     C8 #15      CR     C9 #16      CR  
 H31 #17     HC     H32 #18     HC     H33 #19     HC     H41 #20     HC  
 H42 #21     HC     H43 #22     HC     H62 #23     HC     H63 #24     HC  
 H71 #25     HC     H72 #26     HC     H73 #27     HC     H81 #28     HC  
 H82 #29     HC     H83 #30     HC     H91 #31     HC     H92 #32     HC  
 H93 #33     HC     H2 #34      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.560    O1 #2     -0.348    O2 #3     -0.348    O3 #4     -0.700
 N1 #5     -0.768    N2 #6     -0.788    N3 #7     -0.788    C1 #8     -0.061
 C2 #9     -0.061    C3 #10     0.138    C4 #11     0.138    C5 #12     0.550
 C6 #13     0.369    C7 #14     0.369    C8 #15     0.369    C9 #16     0.369
 H31 #17    0.000    H32 #18    0.000    H33 #19    0.000    H41 #20    0.000
 H42 #21    0.000    H43 #22    0.000    H62 #23    0.000    H63 #24    0.000
 H71 #25    0.000    H72 #26    0.000    H73 #27    0.000    H81 #28    0.000
 H82 #29    0.000    H83 #30    0.000    H91 #31    0.000    H92 #32    0.000
 H93 #33    0.000    H2 #34     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 H31 #17    0.000    H32 #18    0.000    H33 #19    0.000    H41 #20    0.000
 H42 #21    0.000    H43 #22    0.000    H62 #23    0.000    H63 #24    0.000
 H71 #25    0.000    H72 #26    0.000    H73 #27    0.000    H81 #28    0.000
 H82 #29    0.000    H83 #30    0.000    H91 #31    0.000    H92 #32    0.000
 H93 #33    0.000    H2 #34     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -92.64081
 
 Bond Stretching          1.82020
 Angle Bending           17.08814
 Out-of-Plane Bending    -0.44276
 Stretch-Bend            -2.13932
 Bond Torsion
     Rotatable Bonds     12.48394
     Ring Bonds           3.38900
     Total Torsion       15.87294
 Nonbonded
     vdW Repulsion       43.52967
     vdW Attraction     -29.45985
     Net vdW             14.06982
 Electrostatic         -138.90983
 
     RMS gradient =  1.42E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.650    1.630    0.020     0.150     5.243
 P1 #1      O2 #3         25    6     0      1.650    1.630    0.020     0.143     5.243
 P1 #1      O3 #4         25   32     0      1.504    1.510   -0.006     0.022     8.296
 P1 #1      N1 #5         25    9     0      1.591    1.619   -0.028     0.325     5.379
 O1 #2      C1 #8          6    2     0      1.403    1.373    0.030     0.335     5.520
 O2 #3      C2 #9          6    2     0      1.403    1.373    0.030     0.337     5.520
 N1 #5      C5 #12         9    3     0      1.289    1.290   -0.001     0.000    10.077
 N2 #6      C5 #12        40    3     0      1.378    1.370    0.008     0.025     6.110
 N2 #6      C6 #13        40    1     0      1.457    1.446    0.011     0.045     4.922
 N2 #6      C7 #14        40    1     0      1.464    1.446    0.018     0.108     4.922
 N3 #7      C5 #12        40    3     0      1.389    1.370    0.019     0.154     6.110
 N3 #7      C8 #15        40    1     0      1.461    1.446    0.015     0.078     4.922
 N3 #7      C9 #16        40    1     0      1.460    1.446    0.014     0.066     4.922
 C1 #8      C2 #9          2    2     0      1.336    1.333    0.003     0.008     9.505
 C1 #8      C3 #10         2    1     0      1.484    1.482    0.002     0.001     4.539
 C2 #9      C4 #11         2    1     0      1.484    1.482    0.002     0.001     4.539
 C3 #10     H31 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #10     H32 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #10     H33 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H41 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H42 #21        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #11     H43 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #13     H62 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #13     H63 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #13     H2 #34         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #14     H71 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #14     H72 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #14     H73 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     H81 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H82 #29        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     H83 #30        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #16     H91 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #16     H92 #32        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #16     H93 #33        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.8202


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25    6    0      94.112     99.311     -5.199      1.086      1.769
 O1   P1 #1      O3     6   25   32    0     112.196    109.688      2.508      0.203      1.501
 O1   P1 #1      N1     6   25    9    0     108.252    105.407      2.845      0.244      1.403
 O2   P1 #1      O3     6   25   32    0     111.635    109.688      1.947      0.123      1.501
 O2   P1 #1      N1     6   25    9    0     107.330    105.407      1.923      0.112      1.403
 O3   P1 #1      N1    32   25    9    0     120.127    114.493      5.634      0.823      1.232
 P1   O1 #2      C1    25    6    2    0     110.311    120.078     -9.767      2.290      1.025
 P1   O2 #3      C2    25    6    2    0     110.322    120.078     -9.756      2.285      1.025
 P1   N1 #5      C5    25    9    3    0     128.013    119.927      8.086      1.181      0.873
 C5   N2 #6      C6     3   40    1    0     120.479    118.319      2.160      0.101      1.007
 C5   N2 #6      C7     3   40    1    0     117.016    118.319     -1.303      0.038      1.007
 C6   N2 #6      C7     1   40    1    0     113.717    113.703      0.014      0.000      1.064
 C5   N3 #7      C8     3   40    1    0     118.906    118.319      0.587      0.008      1.007
 C5   N3 #7      C9     3   40    1    0     121.408    118.319      3.089      0.206      1.007
 C8   N3 #7      C9     1   40    1    0     114.607    113.703      0.904      0.019      1.064
 O1   C1 #8      C2     6    2    2    0     112.625    121.267     -8.642      1.939      1.117
 O1   C1 #8      C3     6    2    1    0     116.800    115.518      1.282      0.041      1.160
 C2   C1 #8      C3     2    2    1    0     130.575    122.141      8.434      0.986      0.672
 O2   C2 #9      C1     6    2    2    0     112.624    121.267     -8.643      1.939      1.117
 O2   C2 #9      C4     6    2    1    0     116.746    115.518      1.228      0.038      1.160
 C1   C2 #9      C4     2    2    1    0     130.629    122.141      8.488      0.999      0.672
 C1   C3 #10     H31    2    1    5    0     110.158    110.292     -0.134      0.000      0.632
 C1   C3 #10     H32    2    1    5    0     110.173    110.292     -0.119      0.000      0.632
 C1   C3 #10     H33    2    1    5    0     112.406    110.292      2.114      0.061      0.632
 H31  C3 #10     H32    5    1    5    0     108.269    108.836     -0.567      0.004      0.516
 H31  C3 #10     H33    5    1    5    0     107.851    108.836     -0.985      0.011      0.516
 H32  C3 #10     H33    5    1    5    0     107.855    108.836     -0.981      0.011      0.516
 C2   C4 #11     H41    2    1    5    0     112.391    110.292      2.099      0.060      0.632
 C2   C4 #11     H42    2    1    5    0     110.179    110.292     -0.113      0.000      0.632
 C2   C4 #11     H43    2    1    5    0     110.167    110.292     -0.125      0.000      0.632
 H41  C4 #11     H42    5    1    5    0     107.852    108.836     -0.984      0.011      0.516
 H41  C4 #11     H43    5    1    5    0     107.846    108.836     -0.989      0.011      0.516
 H42  C4 #11     H43    5    1    5    0     108.276    108.836     -0.560      0.004      0.516
 N1   C5 #12     N2     9    3   40    0     127.302    128.078     -0.776      0.011      0.844
 N1   C5 #12     N3     9    3   40    0     119.952    128.078     -8.126      1.291      0.844
 N2   C5 #12     N3    40    3   40    0     112.735    117.002     -4.267      0.471      1.146
 N2   C6 #13     H62   40    1    5    0     109.879    109.870      0.009      0.000      0.719
 N2   C6 #13     H63   40    1    5    0     111.703    109.870      1.833      0.052      0.719
 N2   C6 #13     H2    40    1    5    0     110.860    109.870      0.990      0.015      0.719
 H62  C6 #13     H63    5    1    5    0     107.974    108.836     -0.862      0.008      0.516
 H62  C6 #13     H2     5    1    5    0     107.267    108.836     -1.569      0.028      0.516
 H63  C6 #13     H2     5    1    5    0     109.014    108.836      0.178      0.000      0.516
 N2   C7 #14     H71   40    1    5    0     111.162    109.870      1.292      0.026      0.719
 N2   C7 #14     H72   40    1    5    0     110.327    109.870      0.457      0.003      0.719
 N2   C7 #14     H73   40    1    5    0     111.014    109.870      1.144      0.020      0.719
 H71  C7 #14     H72    5    1    5    0     108.449    108.836     -0.387      0.002      0.516
 H71  C7 #14     H73    5    1    5    0     108.347    108.836     -0.489      0.003      0.516
 H72  C7 #14     H73    5    1    5    0     107.419    108.836     -1.417      0.023      0.516
 N3   C8 #15     H81   40    1    5    0     110.426    109.870      0.556      0.005      0.719
 N3   C8 #15     H82   40    1    5    0     111.271    109.870      1.401      0.031      0.719
 N3   C8 #15     H83   40    1    5    0     111.197    109.870      1.327      0.028      0.719
 H81  C8 #15     H82    5    1    5    0     108.358    108.836     -0.478      0.003      0.516
 H81  C8 #15     H83    5    1    5    0     108.940    108.836      0.104      0.000      0.516
 H82  C8 #15     H83    5    1    5    0     106.516    108.836     -2.320      0.062      0.516
 N3   C9 #16     H91   40    1    5    0     111.508    109.870      1.638      0.042      0.719
 N3   C9 #16     H92   40    1    5    0     111.550    109.870      1.680      0.044      0.719
 N3   C9 #16     H93   40    1    5    0     110.364    109.870      0.494      0.004      0.719
 H91  C9 #16     H92    5    1    5    0     106.359    108.836     -2.477      0.071      0.516
 H91  C9 #16     H93    5    1    5    0     108.992    108.836      0.156      0.000      0.516
 H92  C9 #16     H93    5    1    5    0     107.909    108.836     -0.927      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =    17.0881


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25    6    0      94.112     -5.199      0.020     -0.080      0.300
 O2   P1 #1      O1     6   25    6    0      94.112     -5.199      0.020     -0.078      0.300
 O1   P1 #1      O3     6   25   32    0     112.196      2.508      0.020      0.038      0.300
 O3   P1 #1      O1    32   25    6    0     112.196      2.508     -0.006     -0.011      0.300
 O1   P1 #1      N1     6   25    9    0     108.252      2.845      0.020      0.044      0.300
 N1   P1 #1      O1     9   25    6    0     108.252      2.845     -0.028     -0.060      0.300
 O2   P1 #1      O3     6   25   32    0     111.635      1.947      0.020      0.029      0.300
 O3   P1 #1      O2    32   25    6    0     111.635      1.947     -0.006     -0.009      0.300
 O2   P1 #1      N1     6   25    9    0     107.330      1.923      0.020      0.029      0.300
 N1   P1 #1      O2     9   25    6    0     107.330      1.923     -0.028     -0.041      0.300
 O3   P1 #1      N1    32   25    9    0     120.127      5.634     -0.006     -0.026      0.300
 N1   P1 #1      O3     9   25   32    0     120.127      5.634     -0.028     -0.120      0.300
 P1   O1 #2      C1    25    6    2    0     110.311     -9.767      0.020     -0.250      0.500
 C1   O1 #2      P1     2    6   25    0     110.311     -9.767      0.030     -0.220      0.300
 P1   O2 #3      C2    25    6    2    0     110.322     -9.756      0.020     -0.244      0.500
 C2   O2 #3      P1     2    6   25    0     110.322     -9.756      0.030     -0.221      0.300
 P1   N1 #5      C5    25    9    3    0     128.013      8.086     -0.028     -0.286      0.500
 C5   N1 #5      P1     3    9   25    0     128.013      8.086     -0.001     -0.004      0.300
 C5   N2 #6      C6     3   40    1    0     120.479      2.160      0.008      0.012      0.300
 C6   N2 #6      C5     1   40    3    0     120.479      2.160      0.011      0.019      0.300
 C5   N2 #6      C7     3   40    1    0     117.016     -1.303      0.008     -0.008      0.300
 C7   N2 #6      C5     1   40    3    0     117.016     -1.303      0.018     -0.017      0.300
 C6   N2 #6      C7     1   40    1    0     113.717      0.014      0.011      0.000      0.300
 C7   N2 #6      C6     1   40    1    0     113.717      0.014      0.018      0.000      0.300
 C5   N3 #7      C8     3   40    1    0     118.906      0.587      0.019      0.008      0.300
 C8   N3 #7      C5     1   40    3    0     118.906      0.587      0.015      0.007      0.300
 C5   N3 #7      C9     3   40    1    0     121.408      3.089      0.019      0.044      0.300
 C9   N3 #7      C5     1   40    3    0     121.408      3.089      0.014      0.032      0.300
 C8   N3 #7      C9     1   40    1    0     114.607      0.904      0.015      0.010      0.300
 C9   N3 #7      C8     1   40    1    0     114.607      0.904      0.014      0.009      0.300
 O1   C1 #8      C2     6    2    2    0     112.625     -8.642      0.030     -0.374      0.576
 C2   C1 #8      O1     2    2    6    0     112.625     -8.642      0.003     -0.009      0.118
 O1   C1 #8      C3     6    2    1    0     116.800      1.282      0.030      0.029      0.300
 C3   C1 #8      O1     1    2    6    0     116.800      1.282      0.002      0.002      0.300
 C2   C1 #8      C3     2    2    1    0     130.575      8.434      0.003      0.015      0.207
 C3   C1 #8      C2     1    2    2    0     130.575      8.434      0.002      0.007      0.203
 O2   C2 #9      C1     6    2    2    0     112.624     -8.643      0.030     -0.375      0.576
 C1   C2 #9      O2     2    2    6    0     112.624     -8.643      0.003     -0.009      0.118
 O2   C2 #9      C4     6    2    1    0     116.746      1.228      0.030      0.028      0.300
 C4   C2 #9      O2     1    2    6    0     116.746      1.228      0.002      0.002      0.300
 C1   C2 #9      C4     2    2    1    0     130.629      8.488      0.003      0.015      0.207
 C4   C2 #9      C1     1    2    2    0     130.629      8.488      0.002      0.007      0.203
 C1   C3 #10     H31    2    1    5    0     110.158     -0.134      0.002      0.000      0.234
 H31  C3 #10     C1     5    1    2    0     110.158     -0.134      0.002      0.000      0.088
 C1   C3 #10     H32    2    1    5    0     110.173     -0.119      0.002      0.000      0.234
 H32  C3 #10     C1     5    1    2    0     110.173     -0.119      0.002      0.000      0.088
 C1   C3 #10     H33    2    1    5    0     112.406      2.114      0.002      0.002      0.234
 H33  C3 #10     C1     5    1    2    0     112.406      2.114      0.000      0.000      0.088
 H31  C3 #10     H32    5    1    5    0     108.269     -0.567      0.002      0.000      0.115
 H32  C3 #10     H31    5    1    5    0     108.269     -0.567      0.002      0.000      0.115
 H31  C3 #10     H33    5    1    5    0     107.851     -0.985      0.002      0.000      0.115
 H33  C3 #10     H31    5    1    5    0     107.851     -0.985      0.000      0.000      0.115
 H32  C3 #10     H33    5    1    5    0     107.855     -0.981      0.002      0.000      0.115
 H33  C3 #10     H32    5    1    5    0     107.855     -0.981      0.000      0.000      0.115
 C2   C4 #11     H41    2    1    5    0     112.391      2.099      0.002      0.002      0.234
 H41  C4 #11     C2     5    1    2    0     112.391      2.099      0.000      0.000      0.088
 C2   C4 #11     H42    2    1    5    0     110.179     -0.113      0.002      0.000      0.234
 H42  C4 #11     C2     5    1    2    0     110.179     -0.113      0.001      0.000      0.088
 C2   C4 #11     H43    2    1    5    0     110.167     -0.125      0.002      0.000      0.234
 H43  C4 #11     C2     5    1    2    0     110.167     -0.125      0.002      0.000      0.088
 H41  C4 #11     H42    5    1    5    0     107.852     -0.984      0.000      0.000      0.115
 H42  C4 #11     H41    5    1    5    0     107.852     -0.984      0.001      0.000      0.115
 H41  C4 #11     H43    5    1    5    0     107.846     -0.989      0.000      0.000      0.115
 H43  C4 #11     H41    5    1    5    0     107.846     -0.989      0.002      0.000      0.115
 H42  C4 #11     H43    5    1    5    0     108.276     -0.560      0.001      0.000      0.115
 H43  C4 #11     H42    5    1    5    0     108.276     -0.560      0.002      0.000      0.115
 N1   C5 #12     N2     9    3   40    0     127.302     -0.776     -0.001      0.001      0.680
 N2   C5 #12     N1    40    3    9    0     127.302     -0.776      0.008     -0.004      0.260
 N1   C5 #12     N3     9    3   40    0     119.952     -8.126     -0.001      0.010      0.680
 N3   C5 #12     N1    40    3    9    0     119.952     -8.126      0.019     -0.101      0.260
 N2   C5 #12     N3    40    3   40    0     112.735     -4.267      0.008     -0.040      0.482
 N3   C5 #12     N2    40    3   40    0     112.735     -4.267      0.019     -0.099      0.482
 N2   C6 #13     H62   40    1    5    0     109.879      0.009      0.011      0.000      0.335
 H62  C6 #13     N2     5    1   40    0     109.879      0.009      0.002      0.000      0.023
 N2   C6 #13     H63   40    1    5    0     111.703      1.833      0.011      0.018      0.335
 H63  C6 #13     N2     5    1   40    0     111.703      1.833      0.001      0.000      0.023
 N2   C6 #13     H2    40    1    5    0     110.860      0.990      0.011      0.010      0.335
 H2   C6 #13     N2     5    1   40    0     110.860      0.990      0.002      0.000      0.023
 H62  C6 #13     H63    5    1    5    0     107.974     -0.862      0.002     -0.001      0.115
 H63  C6 #13     H62    5    1    5    0     107.974     -0.862      0.001      0.000      0.115
 H62  C6 #13     H2     5    1    5    0     107.267     -1.569      0.002     -0.001      0.115
 H2   C6 #13     H62    5    1    5    0     107.267     -1.569      0.002     -0.001      0.115
 H63  C6 #13     H2     5    1    5    0     109.014      0.178      0.001      0.000      0.115
 H2   C6 #13     H63    5    1    5    0     109.014      0.178      0.002      0.000      0.115
 N2   C7 #14     H71   40    1    5    0     111.162      1.292      0.018      0.019      0.335
 H71  C7 #14     N2     5    1   40    0     111.162      1.292      0.001      0.000      0.023
 N2   C7 #14     H72   40    1    5    0     110.327      0.457      0.018      0.007      0.335
 H72  C7 #14     N2     5    1   40    0     110.327      0.457      0.002      0.000      0.023
 N2   C7 #14     H73   40    1    5    0     111.014      1.144      0.018      0.017      0.335
 H73  C7 #14     N2     5    1   40    0     111.014      1.144      0.002      0.000      0.023
 H71  C7 #14     H72    5    1    5    0     108.449     -0.387      0.001      0.000      0.115
 H72  C7 #14     H71    5    1    5    0     108.449     -0.387      0.002      0.000      0.115
 H71  C7 #14     H73    5    1    5    0     108.347     -0.489      0.001      0.000      0.115
 H73  C7 #14     H71    5    1    5    0     108.347     -0.489      0.002      0.000      0.115
 H72  C7 #14     H73    5    1    5    0     107.419     -1.417      0.002     -0.001      0.115
 H73  C7 #14     H72    5    1    5    0     107.419     -1.417      0.002     -0.001      0.115
 N3   C8 #15     H81   40    1    5    0     110.426      0.556      0.015      0.007      0.335
 H81  C8 #15     N3     5    1   40    0     110.426      0.556      0.002      0.000      0.023
 N3   C8 #15     H82   40    1    5    0     111.271      1.401      0.015      0.018      0.335
 H82  C8 #15     N3     5    1   40    0     111.271      1.401      0.002      0.000      0.023
 N3   C8 #15     H83   40    1    5    0     111.197      1.327      0.015      0.017      0.335
 H83  C8 #15     N3     5    1   40    0     111.197      1.327      0.002      0.000      0.023
 H81  C8 #15     H82    5    1    5    0     108.358     -0.478      0.002      0.000      0.115
 H82  C8 #15     H81    5    1    5    0     108.358     -0.478      0.002      0.000      0.115
 H81  C8 #15     H83    5    1    5    0     108.940      0.104      0.002      0.000      0.115
 H83  C8 #15     H81    5    1    5    0     108.940      0.104      0.002      0.000      0.115
 H82  C8 #15     H83    5    1    5    0     106.516     -2.320      0.002     -0.002      0.115
 H83  C8 #15     H82    5    1    5    0     106.516     -2.320      0.002     -0.002      0.115
 N3   C9 #16     H91   40    1    5    0     111.508      1.638      0.014      0.019      0.335
 H91  C9 #16     N3     5    1   40    0     111.508      1.638      0.002      0.000      0.023
 N3   C9 #16     H92   40    1    5    0     111.550      1.680      0.014      0.020      0.335
 H92  C9 #16     N3     5    1   40    0     111.550      1.680      0.003      0.000      0.023
 N3   C9 #16     H93   40    1    5    0     110.364      0.494      0.014      0.006      0.335
 H93  C9 #16     N3     5    1   40    0     110.364      0.494      0.002      0.000      0.023
 H91  C9 #16     H92    5    1    5    0     106.359     -2.477      0.002     -0.001      0.115
 H92  C9 #16     H91    5    1    5    0     106.359     -2.477      0.003     -0.002      0.115
 H91  C9 #16     H93    5    1    5    0     108.992      0.156      0.002      0.000      0.115
 H93  C9 #16     H91    5    1    5    0     108.992      0.156      0.002      0.000      0.115
 H92  C9 #16     H93    5    1    5    0     107.909     -0.927      0.003     -0.001      0.115
 H93  C9 #16     H92    5    1    5    0     107.909     -0.927      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.1393


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C5   N2   C6   C7 #14         3 40  1  1        30.318      -0.101     -0.005
 C5   N2   C7   C6 #13         3 40  1  1       -29.231      -0.094     -0.005
 C6   N2   C7   C5 #12         1 40  1  3        28.370      -0.088     -0.005
 C5   N3   C8   C9 #16         3 40  1  1        22.435      -0.055     -0.005
 C5   N3   C9   C8 #15         3 40  1  1       -23.045      -0.058     -0.005
 C8   N3   C9   C5 #12         1 40  1  3        21.559      -0.051     -0.005
 O1   C1   C2   C3 #10         6  2  2  1         0.000       0.000      0.020
 O1   C1   C3   C2 #9          6  2  1  2         0.000       0.000      0.020
 C2   C1   C3   O1 #2          2  2  1  6         0.067       0.000      0.020
 O2   C2   C1   C4 #11         6  2  2  1         0.000       0.000      0.020
 O2   C2   C4   C1 #8          6  2  1  2         0.057       0.000      0.020
 C1   C2   C4   O2 #3          2  2  1  6        -0.068       0.000      0.020
 N1   C5   N2   N3 #7          9  3 40 40         1.137       0.002      0.057
 N1   C5   N3   N2 #6          9  3 40 40        -1.044       0.001      0.057
 N2   C5   N3   N1 #5         40  3 40  9         0.981       0.001      0.057

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4428


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #2      C1 #8      C2       25   6   2   2     0      -0.522     0.000   0.000   3.100   0.000
 P1   O1 #2      C1 #8      C3       25   6   2   1     0     179.539     0.000   0.000   3.100   0.000
 P1   O2 #3      C2 #9      C1       25   6   2   2     0       0.495     0.000   0.000   3.100   0.000
 P1   O2 #3      C2 #9      C4       25   6   2   1     0    -179.567     0.000   0.000   3.100   0.000
 P1   N1 #5      C5 #12     N2       25   9   3  40     0       1.086     0.006   0.000  16.000   0.000
 P1   N1 #5      C5 #12     N3       25   9   3  40     0    -177.601     0.028   0.000  16.000   0.000
 O1   P1 #1      O2 #3      C2        6  25   6   2     0      -0.685     0.650   0.000   0.000   0.650
 O1   P1 #1      N1 #5      C5        6  25   9   3     0     -82.254     0.000   0.000   0.000   0.000
 O1   C1 #8      C2 #9      O2        6   2   2   6     0       0.018     0.000   0.000  12.000   0.000
 O1   C1 #8      C2 #9      C4        6   2   2   1     0    -179.909     0.000   0.000  12.000   0.000
 O1   C1 #8      C3 #10     H31       6   2   1   5     0     -59.715     0.000   0.000   0.000   0.000
 O1   C1 #8      C3 #10     H32       6   2   1   5     0      59.666     0.000   0.000   0.000   0.000
 O1   C1 #8      C3 #10     H33       6   2   1   5     0     179.983     0.000   0.000   0.000   0.000
 O2   P1 #1      O1 #2      C1        6  25   6   2     0       0.694     0.650   0.000   0.000   0.650
 O2   P1 #1      N1 #5      C5        6  25   9   3     0     177.260     0.000   0.000   0.000   0.000
 O2   C2 #9      C1 #8      C3        6   2   2   1     0     179.945     0.000   0.000  12.000   0.000
 O2   C2 #9      C4 #11     H41       6   2   1   5     0    -179.935     0.000   0.000   0.000   0.000
 O2   C2 #9      C4 #11     H42       6   2   1   5     0     -59.627     0.000   0.000   0.000   0.000
 O2   C2 #9      C4 #11     H43       6   2   1   5     0      59.772     0.000   0.000   0.000   0.000
 O3   P1 #1      O1 #2      C1       32  25   6   2     0     116.071     0.643   0.000   0.000   0.650
 O3   P1 #1      O2 #3      C2       32  25   6   2     0    -116.532     0.645   0.000   0.000   0.650
 O3   P1 #1      N1 #5      C5       32  25   9   3     0      48.385     0.000   0.000   0.000   0.000
 N1   P1 #1      O1 #2      C1        9  25   6   2     0    -109.071     0.598   0.000   0.000   0.650
 N1   P1 #1      O2 #3      C2        9  25   6   2     0     109.886     0.605   0.000   0.000   0.650
 N1   C5 #12     N2 #6      C6        9   3  40   1     0      54.557     2.589   0.000   3.900   0.000
 N1   C5 #12     N2 #6      C7        9   3  40   1     0     -90.928     3.899   0.000   3.900   0.000
 N1   C5 #12     N3 #7      C8        9   3  40   1     0      -4.205     0.021   0.000   3.900   0.000
 N1   C5 #12     N3 #7      C9        9   3  40   1     0    -157.644     0.564   0.000   3.900   0.000
 N2   C5 #12     N3 #7      C8       40   3  40   1     0     176.927     0.011   0.000   3.900   0.000
 N2   C5 #12     N3 #7      C9       40   3  40   1     0      23.488     0.620   0.000   3.900   0.000
 N3   C5 #12     N2 #6      C6       40   3  40   1     0    -126.676     2.509   0.000   3.900   0.000
 N3   C5 #12     N2 #6      C7       40   3  40   1     0      87.839     3.894   0.000   3.900   0.000
 C1   C2 #9      C4 #11     H41       2   2   1   5     0      -0.011    -0.034   0.501  -0.410  -0.535
 C1   C2 #9      C4 #11     H42       2   2   1   5     0     120.297    -0.716   0.501  -0.410  -0.535
 C1   C2 #9      C4 #11     H43       2   2   1   5     0    -120.304    -0.716   0.501  -0.410  -0.535
 C2   C1 #8      C3 #10     H31       2   2   1   5     0     120.360    -0.716   0.501  -0.410  -0.535
 C2   C1 #8      C3 #10     H32       2   2   1   5     0    -120.259    -0.717   0.501  -0.410  -0.535
 C2   C1 #8      C3 #10     H33       2   2   1   5     0       0.058    -0.034   0.501  -0.410  -0.535
 C3   C1 #8      C2 #9      C4        1   2   2   1     0       0.018    -0.403  -0.403  12.000   0.000
 C5   N2 #6      C6 #13     H62       3  40   1   5     0     151.538     0.115   0.000   0.000   0.250
 C5   N2 #6      C6 #13     H63       3  40   1   5     0     -88.655     0.116   0.000   0.000   0.250
 C5   N2 #6      C6 #13     H2        3  40   1   5     0      33.142     0.105   0.000   0.000   0.250
 C5   N2 #6      C7 #14     H71       3  40   1   5     0      79.337     0.059   0.000   0.000   0.250
 C5   N2 #6      C7 #14     H72       3  40   1   5     0    -160.313     0.061   0.000   0.000   0.250
 C5   N2 #6      C7 #14     H73       3  40   1   5     0     -41.347     0.055   0.000   0.000   0.250
 C5   N3 #7      C8 #15     H81       3  40   1   5     0     -73.130     0.028   0.000   0.000   0.250
 C5   N3 #7      C8 #15     H82       3  40   1   5     0     166.496     0.030   0.000   0.000   0.250
 C5   N3 #7      C8 #15     H83       3  40   1   5     0      47.929     0.024   0.000   0.000   0.250
 C5   N3 #7      C9 #16     H91       3  40   1   5     0     -58.424     0.000   0.000   0.000   0.250
 C5   N3 #7      C9 #16     H92       3  40   1   5     0    -177.182     0.001   0.000   0.000   0.250
 C5   N3 #7      C9 #16     H93       3  40   1   5     0      62.868     0.001   0.000   0.000   0.250
 C6   N2 #6      C7 #14     H71       1  40   1   5     0     -68.430     0.012   0.000   0.000   0.250
 C6   N2 #6      C7 #14     H72       1  40   1   5     0      51.921     0.011   0.000   0.000   0.250
 C6   N2 #6      C7 #14     H73       1  40   1   5     0     170.887     0.014   0.000   0.000   0.250
 C7   N2 #6      C6 #13     H62       1  40   1   5     0     -61.923     0.001   0.000   0.000   0.250
 C7   N2 #6      C6 #13     H63       1  40   1   5     0      57.884     0.001   0.000   0.000   0.250
 C7   N2 #6      C6 #13     H2        1  40   1   5     0     179.682     0.000   0.000   0.000   0.250
 C8   N3 #7      C9 #16     H91       1  40   1   5     0     147.078     0.144   0.000   0.000   0.250
 C8   N3 #7      C9 #16     H92       1  40   1   5     0      28.320     0.136   0.000   0.000   0.250
 C8   N3 #7      C9 #16     H93       1  40   1   5     0     -91.630     0.136   0.000   0.000   0.250
 C9   N3 #7      C8 #15     H81       1  40   1   5     0      82.051     0.074   0.000   0.000   0.250
 C9   N3 #7      C8 #15     H82       1  40   1   5     0     -38.323     0.072   0.000   0.000   0.250
 C9   N3 #7      C8 #15     H83       1  40   1   5     0    -156.890     0.081   0.000   0.000   0.250

   TOTAL TORSION STRAIN ENERGY =    15.8729


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -112.356    14.070    43.530   -29.460  -138.910    12.484

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      P1 #1       3.108    0.582    1.613   -1.030  -96.998  3.816  0.136 
 N2 #6      O1 #2       3.665   -0.070    0.093   -0.163   24.513  3.742  0.071 
 N2 #6      O3 #4       3.313    0.020    0.353   -0.333   54.476  3.767  0.072 
 N3 #7      P1 #1       3.848   -0.135    0.122   -0.257  -78.573  3.816  0.136 
 C1 #8      O3 #4       3.550   -0.013    0.248   -0.260    2.979  3.955  0.064 
 C1 #8      N1 #5       3.501    0.036    0.360   -0.324    3.312  4.015  0.066 
 C2 #9      O3 #4       3.546   -0.011    0.251   -0.262    2.982  3.955  0.064 
 C2 #9      N1 #5       3.495    0.040    0.368   -0.328    3.318  4.015  0.066 
 C3 #10     P1 #1       3.904   -0.129    0.107   -0.236   13.582  3.842  0.131 
 C3 #10     O2 #3       3.733   -0.068    0.077   -0.145   -3.165  3.771  0.068 
 C4 #11     P1 #1       3.904   -0.129    0.107   -0.236   13.584  3.842  0.131 
 C4 #11     O1 #2       3.734   -0.068    0.077   -0.145   -3.165  3.771  0.068 
 C4 #11     C3 #10      3.268    0.197    0.653   -0.456    1.434  3.938  0.068 
 C5 #12     O1 #2       3.388   -0.004    0.279   -0.283  -13.861  3.799  0.067 
 C5 #12     O2 #3       3.871   -0.066    0.053   -0.119  -12.155  3.799  0.067 
 C5 #12     O3 #4       3.290    0.069    0.432   -0.362  -28.705  3.823  0.068 
 C5 #12     C1 #8       4.488   -0.053    0.020   -0.073   -2.475  4.095  0.067 
 C5 #12     C2 #9       4.699   -0.043    0.011   -0.054   -2.365  4.095  0.067 
 C6 #13     P1 #1       3.270    0.197    0.945   -0.748   57.608  3.842  0.131 
 C6 #13     O1 #2       3.178    0.135    0.548   -0.413  -13.209  3.771  0.068 
 C6 #13     O3 #4       3.438   -0.026    0.237   -0.263  -24.598  3.795  0.069 
 C6 #13     N1 #5       3.088    0.425    1.022   -0.597  -22.499  3.867  0.069 
 C6 #13     N3 #7       3.490   -0.004    0.290   -0.295  -20.465  3.914  0.070 
 C6 #13     C1 #8       4.554   -0.048    0.016   -0.064   -1.637  4.075  0.067 
 C7 #14     P1 #1       3.766   -0.130    0.169   -0.299   50.118  3.842  0.131 
 C7 #14     O3 #4       3.404   -0.013    0.268   -0.281  -24.842  3.795  0.069 
 C7 #14     N1 #5       3.282    0.113    0.516   -0.403  -21.190  3.867  0.069 
 C7 #14     N3 #7       3.142    0.392    0.974   -0.582  -22.702  3.914  0.070 
 C8 #15     P1 #1       4.316   -0.093    0.029   -0.122   43.804  3.842  0.131 
 C8 #15     N1 #5       2.745    2.099    3.366   -1.268  -25.257  3.867  0.069 
 C8 #15     N2 #6       3.661   -0.054    0.162   -0.216  -19.526  3.914  0.070 
 C8 #15     C7 #14      4.478   -0.046    0.013   -0.058    9.990  3.938  0.068 
 C9 #16     N1 #5       3.630   -0.056    0.154   -0.209  -19.183  3.867  0.069 
 C9 #16     N2 #6       2.731    2.560    3.987   -1.427  -26.055  3.914  0.070 
 C9 #16     C6 #13      3.732   -0.059    0.134   -0.193   11.963  3.938  0.068 
 C9 #16     C7 #14      3.492    0.005    0.302   -0.297   12.774  3.938  0.068 
 H31 #17    O1 #2       2.746    0.113    0.358   -0.244    0.000  3.325  0.035 
 H31 #17    C2 #9       3.255    0.028    0.161   -0.133    0.000  3.793  0.025 
 H32 #18    O1 #2       2.746    0.114    0.358   -0.245    0.000  3.325  0.035 
 H32 #18    C2 #9       3.254    0.028    0.161   -0.133    0.000  3.793  0.025 
 H33 #19    O1 #2       3.397   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H33 #19    C2 #9       2.770    0.536    0.912   -0.376    0.000  3.793  0.025 
 H33 #19    C4 #11      2.937    0.115    0.326   -0.210    0.000  3.599  0.028 
 H41 #20    O2 #3       3.396   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H41 #20    C1 #8       2.770    0.534    0.909   -0.375    0.000  3.793  0.025 
 H41 #20    C3 #10      2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H41 #20    H33 #19     2.275    0.252    0.495   -0.243    0.000  2.970  0.022 
 H42 #21    O2 #3       2.745    0.114    0.359   -0.245    0.000  3.325  0.035 
 H42 #21    C1 #8       3.255    0.028    0.161   -0.133    0.000  3.793  0.025 
 H43 #22    O2 #3       2.746    0.114    0.358   -0.245    0.000  3.325  0.035 
 H43 #22    C1 #8       3.255    0.028    0.161   -0.133    0.000  3.793  0.025 
 H62 #23    C5 #12      3.319   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H62 #23    C7 #14      2.722    0.392    0.735   -0.343    0.000  3.599  0.028 
 H63 #24    P1 #1       2.896    0.133    0.511   -0.378    0.000  3.449  0.061 
 H63 #24    O1 #2       2.758    0.103    0.341   -0.238    0.000  3.325  0.035 
 H63 #24    O3 #4       2.741    0.149    0.412   -0.262    0.000  3.368  0.034 
 H63 #24    N1 #5       3.253   -0.023    0.075   -0.098    0.000  3.489  0.031 
 H63 #24    C5 #12      2.990    0.095    0.290   -0.194    0.000  3.633  0.027 
 H63 #24    C7 #14      2.718    0.399    0.745   -0.346    0.000  3.599  0.028 
 H71 #25    P1 #1       3.384   -0.060    0.077   -0.137    0.000  3.449  0.061 
 H71 #25    O3 #4       2.633    0.298    0.638   -0.340    0.000  3.368  0.034 
 H71 #25    N1 #5       3.336   -0.029    0.055   -0.084    0.000  3.489  0.031 
 H71 #25    N3 #7       3.846   -0.025    0.011   -0.036    0.000  3.563  0.030 
 H71 #25    C5 #12      2.873    0.198    0.449   -0.252    0.000  3.633  0.027 
 H71 #25    C6 #13      2.792    0.272    0.563   -0.291    0.000  3.599  0.028 
 H71 #25    H63 #24     2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H72 #26    C5 #12      3.322   -0.014    0.084   -0.098    0.000  3.633  0.027 
 H72 #26    C6 #13      2.656    0.539    0.940   -0.401    0.000  3.599  0.028 
 H72 #26    C9 #16      3.889   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H72 #26    H62 #23     2.471    0.059    0.202   -0.143    0.000  2.970  0.022 
 H72 #26    H63 #24     2.975   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H73 #27    N1 #5       3.514   -0.031    0.028   -0.060    0.000  3.489  0.031 
 H73 #27    N3 #7       2.913    0.118    0.338   -0.220    0.000  3.563  0.030 
 H73 #27    C5 #12      2.613    0.716    1.177   -0.462    0.000  3.633  0.027 
 H73 #27    C6 #13      3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H73 #27    C9 #16      3.262   -0.011    0.096   -0.107    0.000  3.599  0.028 
 H81 #28    N1 #5       2.939    0.063    0.253   -0.190    0.000  3.489  0.031 
 H81 #28    C5 #12      2.852    0.223    0.488   -0.264    0.000  3.633  0.027 
 H81 #28    C9 #16      2.906    0.141    0.366   -0.225    0.000  3.599  0.028 
 H82 #29    N1 #5       3.803   -0.025    0.010   -0.035    0.000  3.489  0.031 
 H82 #29    C5 #12      3.367   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H82 #29    C9 #16      2.600    0.695    1.154   -0.459    0.000  3.599  0.028 
 H83 #30    N1 #5       2.570    0.612    1.063   -0.451    0.000  3.489  0.031 
 H83 #30    C5 #12      2.693    0.498    0.879   -0.381    0.000  3.633  0.027 
 H83 #30    C9 #16      3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H91 #31    N2 #6       2.561    0.783    1.285   -0.503    0.000  3.563  0.030 
 H91 #31    C5 #12      2.804    0.288    0.583   -0.294    0.000  3.633  0.027 
 H91 #31    C6 #13      3.596   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H91 #31    C7 #14      2.933    0.119    0.331   -0.212    0.000  3.599  0.028 
 H91 #31    C8 #15      3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H91 #31    H72 #26     3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H91 #31    H73 #27     2.662   -0.004    0.084   -0.088    0.000  2.970  0.022 
 H92 #32    N2 #6       3.790   -0.026    0.013   -0.040    0.000  3.563  0.030 
 H92 #32    C5 #12      3.398   -0.021    0.064   -0.085    0.000  3.633  0.027 
 H92 #32    C8 #15      2.554    0.853    1.367   -0.515    0.000  3.599  0.028 
 H92 #32    H81 #28     3.034   -0.021    0.016   -0.038    0.000  2.970  0.022 
 H92 #32    H82 #29     2.221    0.350    0.633   -0.283    0.000  2.970  0.022 
 H93 #33    N2 #6       2.932    0.104    0.315   -0.211    0.000  3.563  0.030 
 H93 #33    C5 #12      2.816    0.271    0.557   -0.286    0.000  3.633  0.027 
 H93 #33    C6 #13      3.522   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H93 #33    C8 #15      2.983    0.084    0.274   -0.190    0.000  3.599  0.028 
 H93 #33    H81 #28     3.043   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H2 #34     P1 #1       3.350   -0.059    0.088   -0.147    0.000  3.449  0.061 
 H2 #34     O1 #2       2.844    0.045    0.240   -0.195    0.000  3.325  0.035 
 H2 #34     N1 #5       3.091    0.003    0.140   -0.137    0.000  3.489  0.031 
 H2 #34     N3 #7       3.533   -0.030    0.033   -0.063    0.000  3.563  0.030 
 H2 #34     C5 #12      2.628    0.671    1.117   -0.446    0.000  3.633  0.027 
 H2 #34     C7 #14      3.394   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H2 #34     C9 #16      3.758   -0.026    0.016   -0.042    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: PIMTAZ01

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           2
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           2
 SUBRING  2 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    N1 #2        40    N2 #3         9    C1 #4         1
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         3
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14      37    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      N1 #2       NC=N   N2 #3       N=C    C1 #4       CR  
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       C=N 
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CB     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    N1 #2     -0.788    N2 #3     -0.696    C1 #4      0.230
 C2 #5      0.369    C3 #6      0.369    C4 #7      0.389    C5 #8      0.641
 C6 #9     -0.143    C7 #10    -0.150    C8 #11    -0.150    C9 #12    -0.150
 C10 #13   -0.150    C11 #14   -0.150    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.150    H9 #23     0.150    H10 #24    0.150
 H11 #25    0.150    H12 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.57669
 
 Bond Stretching          3.73447
 Angle Bending           13.70328
 Out-of-Plane Bending    -0.39926
 Stretch-Bend            -0.85616
 Bond Torsion
     Rotatable Bonds      1.05196
     Ring Bonds           5.55235
     Total Torsion        6.60431
 Nonbonded
     vdW Repulsion       40.10845
     vdW Attraction     -22.21761
     Net vdW             17.89084
 Electrostatic          -18.10080
 
     RMS gradient =  2.19E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         15    1     0      1.834    1.805    0.029     0.170     2.893
 S1 #1      C5 #8         15    3     0      1.731    1.748   -0.017     0.073     3.536
 N1 #2      C2 #5         40    1     0      1.449    1.446    0.003     0.003     4.922
 N1 #2      C3 #6         40    1     0      1.446    1.446    0.000     0.000     4.922
 N1 #2      C5 #8         40    3     0      1.365    1.370   -0.005     0.011     6.110
 N2 #3      C4 #7          9    1     0      1.511    1.458    0.053     0.880     4.763
 N2 #3      C5 #8          9    3     0      1.296    1.290    0.006     0.029    10.077
 C1 #4      C2 #5          1    1     0      1.536    1.508    0.028     0.231     4.258
 C1 #4      H1 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #4      H2 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #5      H3 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #5      H4 #18         1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #6      C4 #7          1    1     0      1.560    1.508    0.052     0.736     4.258
 C3 #6      H5 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #6      H6 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #7      C6 #9          1   37     0      1.513    1.486    0.027     0.245     4.957
 C4 #7      H7 #21         1    5     0      1.099    1.093    0.006     0.012     4.766
 C6 #9      C7 #10        37   37     0      1.404    1.374    0.030     0.350     5.573
 C6 #9      C11 #14       37   37     0      1.402    1.374    0.028     0.299     5.573
 C7 #10     C8 #11        37   37     0      1.396    1.374    0.022     0.191     5.573
 C7 #10     H8 #22        37    5     0      1.088    1.084    0.004     0.006     5.306
 C8 #11     C9 #12        37   37     0      1.393    1.374    0.019     0.140     5.573
 C8 #11     H9 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #12     C10 #13       37   37     0      1.393    1.374    0.019     0.141     5.573
 C9 #12     H10 #24       37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #13    C11 #14       37   37     0      1.396    1.374    0.022     0.188     5.573
 C10 #13    H11 #25       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #14    H12 #26       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     3.7345


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     1   15    3    0      91.125     97.326     -6.201      1.165      1.325
 C2   N1 #2      C3     1   40    1    0     122.632    113.703      8.929      1.744      1.064
 C2   N1 #2      C5     1   40    3    0     112.853    118.319     -5.466      0.685      1.007
 C3   N1 #2      C5     1   40    3    0     105.857    118.319    -12.462      3.727      1.007
 C4   N2 #3      C5     1    9    3    0     101.819    106.409     -4.590      0.418      0.878
 S1   C1 #4      C2    15    1    1    0     105.182    107.397     -2.215      0.081      0.743
 S1   C1 #4      H1    15    1    5    0     111.533    109.609      1.924      0.046      0.576
 S1   C1 #4      H2    15    1    5    0     108.113    109.609     -1.496      0.029      0.576
 C2   C1 #4      H1     1    1    5    0     112.126    110.549      1.577      0.034      0.636
 C2   C1 #4      H2     1    1    5    0     110.583    110.549      0.034      0.000      0.636
 H1   C1 #4      H2     5    1    5    0     109.189    108.836      0.353      0.001      0.516
 N1   C2 #5      C1    40    1    1    0     105.322    108.678     -3.356      0.286      1.130
 N1   C2 #5      H3    40    1    5    0     111.449    109.870      1.579      0.039      0.719
 N1   C2 #5      H4    40    1    5    0     110.606    109.870      0.736      0.008      0.719
 C1   C2 #5      H3     1    1    5    0     111.179    110.549      0.630      0.006      0.636
 C1   C2 #5      H4     1    1    5    0     110.078    110.549     -0.471      0.003      0.636
 H3   C2 #5      H4     5    1    5    0     108.211    108.836     -0.625      0.004      0.516
 N1   C3 #6      C4    40    1    1    0     100.531    108.678     -8.147      1.738      1.130
 N1   C3 #6      H5    40    1    5    0     110.994    109.870      1.124      0.020      0.719
 N1   C3 #6      H6    40    1    5    0     112.196    109.870      2.326      0.084      0.719
 C4   C3 #6      H5     1    1    5    0     111.825    110.549      1.276      0.023      0.636
 C4   C3 #6      H6     1    1    5    0     111.874    110.549      1.325      0.024      0.636
 H5   C3 #6      H6     5    1    5    0     109.239    108.836      0.403      0.002      0.516
 N2   C4 #7      C3     9    1    1    0     105.823    108.194     -2.371      0.142      1.136
 N2   C4 #7      C6     9    1   37    0     114.296    111.565      2.731      0.173      1.077
 N2   C4 #7      H7     9    1    5    0     106.199    109.894     -3.695      0.225      0.733
 C3   C4 #7      C6     1    1   37    0     111.711    108.617      3.094      0.155      0.756
 C3   C4 #7      H7     1    1    5    0     109.887    110.549     -0.662      0.006      0.636
 C6   C4 #7      H7    37    1    5    0     108.731    109.491     -0.760      0.008      0.627
 S1   C5 #8      N1    15    3   40    0     113.080    117.388     -4.308      0.447      1.066
 S1   C5 #8      N2    15    3    9    0     126.484    119.679      6.805      1.002      1.036
 N1   C5 #8      N2    40    3    9    0     120.219    128.078     -7.859      1.205      0.844
 C4   C6 #9      C7     1   37   37    0     119.649    120.419     -0.770      0.011      0.803
 C4   C6 #9      C11    1   37   37    0     121.751    120.419      1.332      0.031      0.803
 C7   C6 #9      C11   37   37   37    0     118.583    119.977     -1.394      0.029      0.669
 C6   C7 #10     C8    37   37   37    0     120.680    119.977      0.703      0.007      0.669
 C6   C7 #10     H8    37   37    5    0     120.377    120.571     -0.194      0.000      0.563
 C8   C7 #10     H8    37   37    5    0     118.941    120.571     -1.630      0.033      0.563
 C7   C8 #11     C9    37   37   37    0     120.046    119.977      0.069      0.000      0.669
 C7   C8 #11     H9    37   37    5    0     120.025    120.571     -0.546      0.004      0.563
 C9   C8 #11     H9    37   37    5    0     119.928    120.571     -0.643      0.005      0.563
 C8   C9 #12     C10   37   37   37    0     119.902    119.977     -0.075      0.000      0.669
 C8   C9 #12     H10   37   37    5    0     120.109    120.571     -0.462      0.003      0.563
 C10  C9 #12     H10   37   37    5    0     119.988    120.571     -0.583      0.004      0.563
 C9   C10 #13    C11   37   37   37    0     120.105    119.977      0.128      0.000      0.669
 C9   C10 #13    H11   37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C11  C10 #13    H11   37   37    5    0     119.789    120.571     -0.782      0.008      0.563
 C6   C11 #14    C10   37   37   37    0     120.683    119.977      0.706      0.007      0.669
 C6   C11 #14    H12   37   37    5    0     120.226    120.571     -0.345      0.001      0.563
 C10  C11 #14    H12   37   37    5    0     119.088    120.571     -1.483      0.027      0.563

     TOTAL ANGLE STRAIN ENERGY =    13.7033


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C5     1   15    3    0      91.125     -6.201      0.029     -0.137      0.300
 C5   S1 #1      C1     3   15    1    0      91.125     -6.201     -0.017      0.078      0.300
 C2   N1 #2      C3     1   40    1    0     122.632      8.929      0.003      0.021      0.300
 C3   N1 #2      C2     1   40    1    0     122.632      8.929      0.000      0.000      0.300
 C2   N1 #2      C5     1   40    3    0     112.853     -5.466      0.003     -0.013      0.300
 C5   N1 #2      C2     3   40    1    0     112.853     -5.466     -0.005      0.021      0.300
 C3   N1 #2      C5     1   40    3    0     105.857    -12.462      0.000      0.000      0.300
 C5   N1 #2      C3     3   40    1    0     105.857    -12.462     -0.005      0.047      0.300
 C4   N2 #3      C5     1    9    3    0     101.819     -4.590      0.053     -0.201      0.326
 C5   N2 #3      C4     3    9    1    0     101.819     -4.590      0.006     -0.042      0.580
 S1   C1 #4      C2    15    1    1    0     105.182     -2.215      0.029     -0.035      0.217
 C2   C1 #4      S1     1    1   15    0     105.182     -2.215      0.028     -0.022      0.139
 S1   C1 #4      H1    15    1    5    0     111.533      1.924      0.029      0.036      0.255
 H1   C1 #4      S1     5    1   15    0     111.533      1.924      0.000      0.000      0.018
 S1   C1 #4      H2    15    1    5    0     108.113     -1.496      0.029     -0.028      0.255
 H2   C1 #4      S1     5    1   15    0     108.113     -1.496      0.002      0.000      0.018
 C2   C1 #4      H1     1    1    5    0     112.126      1.577      0.028      0.025      0.227
 H1   C1 #4      C2     5    1    1    0     112.126      1.577      0.000      0.000      0.070
 C2   C1 #4      H2     1    1    5    0     110.583      0.034      0.028      0.001      0.227
 H2   C1 #4      C2     5    1    1    0     110.583      0.034      0.002      0.000      0.070
 H1   C1 #4      H2     5    1    5    0     109.189      0.353      0.000      0.000      0.115
 H2   C1 #4      H1     5    1    5    0     109.189      0.353      0.002      0.000      0.115
 N1   C2 #5      C1    40    1    1    0     105.322     -3.356      0.003     -0.008      0.300
 C1   C2 #5      N1     1    1   40    0     105.322     -3.356      0.028     -0.071      0.300
 N1   C2 #5      H3    40    1    5    0     111.449      1.579      0.003      0.004      0.335
 H3   C2 #5      N1     5    1   40    0     111.449      1.579      0.001      0.000      0.023
 N1   C2 #5      H4    40    1    5    0     110.606      0.736      0.003      0.002      0.335
 H4   C2 #5      N1     5    1   40    0     110.606      0.736      0.004      0.000      0.023
 C1   C2 #5      H3     1    1    5    0     111.179      0.630      0.028      0.010      0.227
 H3   C2 #5      C1     5    1    1    0     111.179      0.630      0.001      0.000      0.070
 C1   C2 #5      H4     1    1    5    0     110.078     -0.471      0.028     -0.008      0.227
 H4   C2 #5      C1     5    1    1    0     110.078     -0.471      0.004      0.000      0.070
 H3   C2 #5      H4     5    1    5    0     108.211     -0.625      0.001      0.000      0.115
 H4   C2 #5      H3     5    1    5    0     108.211     -0.625      0.004     -0.001      0.115
 N1   C3 #6      C4    40    1    1    0     100.531     -8.147      0.000      0.000      0.300
 C4   C3 #6      N1     1    1   40    0     100.531     -8.147      0.052     -0.317      0.300
 N1   C3 #6      H5    40    1    5    0     110.994      1.124      0.000      0.000      0.335
 H5   C3 #6      N1     5    1   40    0     110.994      1.124      0.004      0.000      0.023
 N1   C3 #6      H6    40    1    5    0     112.196      2.326      0.000      0.000      0.335
 H6   C3 #6      N1     5    1   40    0     112.196      2.326      0.001      0.000      0.023
 C4   C3 #6      H5     1    1    5    0     111.825      1.276      0.052      0.038      0.227
 H5   C3 #6      C4     5    1    1    0     111.825      1.276      0.004      0.001      0.070
 C4   C3 #6      H6     1    1    5    0     111.874      1.325      0.052      0.039      0.227
 H6   C3 #6      C4     5    1    1    0     111.874      1.325      0.001      0.000      0.070
 H5   C3 #6      H6     5    1    5    0     109.239      0.403      0.004      0.000      0.115
 H6   C3 #6      H5     5    1    5    0     109.239      0.403      0.001      0.000      0.115
 N2   C4 #7      C3     9    1    1    0     105.823     -2.371      0.053     -0.095      0.300
 C3   C4 #7      N2     1    1    9    0     105.823     -2.371      0.052     -0.092      0.300
 N2   C4 #7      C6     9    1   37    0     114.296      2.731      0.053      0.110      0.300
 C6   C4 #7      N2    37    1    9    0     114.296      2.731      0.027      0.055      0.300
 N2   C4 #7      H7     9    1    5    0     106.199     -3.695      0.053     -0.207      0.418
 H7   C4 #7      N2     5    1    9    0     106.199     -3.695      0.006     -0.002      0.040
 C3   C4 #7      C6     1    1   37    0     111.711      3.094      0.052      0.061      0.152
 C6   C4 #7      C3    37    1    1    0     111.711      3.094      0.027      0.054      0.260
 C3   C4 #7      H7     1    1    5    0     109.887     -0.662      0.052     -0.019      0.227
 H7   C4 #7      C3     5    1    1    0     109.887     -0.662      0.006     -0.001      0.070
 C6   C4 #7      H7    37    1    5    0     108.731     -0.760      0.027     -0.015      0.287
 H7   C4 #7      C6     5    1   37    0     108.731     -0.760      0.006     -0.001      0.074
 S1   C5 #8      N1    15    3   40    0     113.080     -4.308     -0.017      0.090      0.500
 N1   C5 #8      S1    40    3   15    0     113.080     -4.308     -0.005      0.016      0.300
 S1   C5 #8      N2    15    3    9    0     126.484      6.805     -0.017     -0.142      0.500
 N2   C5 #8      S1     9    3   15    0     126.484      6.805      0.006      0.032      0.300
 N1   C5 #8      N2    40    3    9    0     120.219     -7.859     -0.005      0.026      0.260
 N2   C5 #8      N1     9    3   40    0     120.219     -7.859      0.006     -0.085      0.680
 C4   C6 #9      C7     1   37   37    0     119.649     -0.770      0.027     -0.025      0.485
 C7   C6 #9      C4    37   37    1    0     119.649     -0.770      0.030     -0.018      0.311
 C4   C6 #9      C11    1   37   37    0     121.751      1.332      0.027      0.044      0.485
 C11  C6 #9      C4    37   37    1    0     121.751      1.332      0.028      0.029      0.311
 C7   C6 #9      C11   37   37   37    0     118.583     -1.394      0.030      0.044     -0.411
 C11  C6 #9      C7    37   37   37    0     118.583     -1.394      0.028      0.040     -0.411
 C6   C7 #10     C8    37   37   37    0     120.680      0.703      0.030     -0.022     -0.411
 C8   C7 #10     C6    37   37   37    0     120.680      0.703      0.022     -0.016     -0.411
 C6   C7 #10     H8    37   37    5    0     120.377     -0.194      0.030     -0.004      0.250
 H8   C7 #10     C6     5   37   37    0     120.377     -0.194      0.004     -0.001      0.279
 C8   C7 #10     H8    37   37    5    0     118.941     -1.630      0.022     -0.023      0.250
 H8   C7 #10     C8     5   37   37    0     118.941     -1.630      0.004     -0.004      0.279
 C7   C8 #11     C9    37   37   37    0     120.046      0.069      0.022     -0.002     -0.411
 C9   C8 #11     C7    37   37   37    0     120.046      0.069      0.019     -0.001     -0.411
 C7   C8 #11     H9    37   37    5    0     120.025     -0.546      0.022     -0.008      0.250
 H9   C8 #11     C7     5   37   37    0     120.025     -0.546      0.003     -0.001      0.279
 C9   C8 #11     H9    37   37    5    0     119.928     -0.643      0.019     -0.008      0.250
 H9   C8 #11     C9     5   37   37    0     119.928     -0.643      0.003     -0.001      0.279
 C8   C9 #12     C10   37   37   37    0     119.902     -0.075      0.019      0.001     -0.411
 C10  C9 #12     C8    37   37   37    0     119.902     -0.075      0.019      0.001     -0.411
 C8   C9 #12     H10   37   37    5    0     120.109     -0.462      0.019     -0.006      0.250
 H10  C9 #12     C8     5   37   37    0     120.109     -0.462      0.003     -0.001      0.279
 C10  C9 #12     H10   37   37    5    0     119.988     -0.583      0.019     -0.007      0.250
 H10  C9 #12     C10    5   37   37    0     119.988     -0.583      0.003     -0.001      0.279
 C9   C10 #13    C11   37   37   37    0     120.105      0.128      0.019     -0.003     -0.411
 C11  C10 #13    C9    37   37   37    0     120.105      0.128      0.022     -0.003     -0.411
 C9   C10 #13    H11   37   37    5    0     120.105     -0.466      0.019     -0.006      0.250
 H11  C10 #13    C9     5   37   37    0     120.105     -0.466      0.003     -0.001      0.279
 C11  C10 #13    H11   37   37    5    0     119.789     -0.782      0.022     -0.011      0.250
 H11  C10 #13    C11    5   37   37    0     119.789     -0.782      0.003     -0.002      0.279
 C6   C11 #14    C10   37   37   37    0     120.683      0.706      0.028     -0.020     -0.411
 C10  C11 #14    C6    37   37   37    0     120.683      0.706      0.022     -0.016     -0.411
 C6   C11 #14    H12   37   37    5    0     120.226     -0.345      0.028     -0.006      0.250
 H12  C11 #14    C6     5   37   37    0     120.226     -0.345      0.005     -0.001      0.279
 C10  C11 #14    H12   37   37    5    0     119.088     -1.483      0.022     -0.021      0.250
 H12  C11 #14    C10    5   37   37    0     119.088     -1.483      0.005     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8562


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C3   C5 #8          1 40  1  3        46.186      -0.234     -0.005
 C2   N1   C5   C3 #6          1 40  3  1       -41.258      -0.187     -0.005
 C3   N1   C5   C2 #5          1 40  3  1        39.178      -0.168     -0.005
 S1   C5   N1   N2 #3         15  3 40  9         4.332       0.053      0.130
 S1   C5   N2   N1 #2         15  3  9 40        -4.958       0.070      0.130
 N1   C5   N2   S1 #1         40  3  9 15         4.613       0.061      0.130
 C4   C6   C7   C11 #14        1 37 37 37         1.309       0.002      0.040
 C4   C6   C11  C7 #10         1 37 37 37        -1.338       0.002      0.040
 C7   C6   C11  C4 #7         37 37 37  1         1.295       0.001      0.040
 C6   C7   C8   H8 #22        37 37 37  5         0.428       0.000      0.015
 C6   C7   H8   C8 #11        37 37  5 37        -0.427       0.000      0.015
 C8   C7   H8   C6 #9         37 37  5 37         0.421       0.000      0.015
 C7   C8   C9   H9 #23        37 37 37  5         0.269       0.000      0.015
 C7   C8   H9   C9 #12        37 37  5 37        -0.269       0.000      0.015
 C9   C8   H9   C7 #10        37 37  5 37         0.269       0.000      0.015
 C8   C9   C10  H10 #24       37 37 37  5         0.336       0.000      0.015
 C8   C9   H10  C10 #13       37 37  5 37        -0.337       0.000      0.015
 C10  C9   H10  C8 #11        37 37  5 37         0.336       0.000      0.015
 C9   C10  C11  H11 #25       37 37 37  5         0.301       0.000      0.015
 C9   C10  H11  C11 #14       37 37  5 37        -0.301       0.000      0.015
 C11  C10  H11  C9 #12        37 37  5 37         0.300       0.000      0.015
 C6   C11  C10  H12 #26       37 37 37  5        -0.482       0.000      0.015
 C6   C11  H12  C10 #13       37 37  5 37         0.480       0.000      0.015
 C10  C11  H12  C6 #9         37 37  5 37        -0.474       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3993


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      C2 #5      N1       15   1   1  40     5     -33.390     0.559   0.200  -0.800   1.500
 S1   C1 #4      C2 #5      H3       15   1   1   5     0    -154.239     0.078   1.142  -0.644   0.367
 S1   C1 #4      C2 #5      H4       15   1   1   5     0      85.863     0.116   1.142  -0.644   0.367
 S1   C5 #8      N1 #2      C2       15   3  40   1     5     -23.098     0.554   0.000   3.600   0.000
 S1   C5 #8      N1 #2      C3       15   3  40   1     0    -159.820     0.464   0.000   3.900   0.000
 S1   C5 #8      N2 #3      C4       15   3   9   1     0     174.885     0.127   0.000  16.000   0.000
 N1   C2 #5      C1 #4      H1       40   1   1   5     0    -154.781     0.113   0.000   0.000   0.300
 N1   C2 #5      C1 #4      H2       40   1   1   5     0      83.098     0.097   0.000   0.000   0.300
 N1   C3 #6      C4 #7      N2       40   1   1   9     5      22.838     1.096   0.200  -0.800   1.500
 N1   C3 #6      C4 #7      C6       40   1   1  37     0     147.808     0.167   0.000   0.000   0.300
 N1   C3 #6      C4 #7      H7       40   1   1   5     0     -91.422     0.161   0.000   0.000   0.300
 N1   C5 #8      S1 #1      C1       40   3  15   1     5       1.000     0.000   0.000   1.423   0.000
 N1   C5 #8      N2 #3      C4       40   3   9   1     5       0.625     0.001   0.000  12.000   0.000
 N2   C4 #7      C3 #6      H5        9   1   1   5     0     -95.002     0.189   0.000   0.000   0.300
 N2   C4 #7      C3 #6      H6        9   1   1   5     0     142.092     0.210   0.000   0.000   0.300
 N2   C4 #7      C6 #9      C7        9   1  37  37     0    -161.771     0.042   0.000   0.000   0.200
 N2   C4 #7      C6 #9      C11       9   1  37  37     0      19.768     0.151   0.000   0.000   0.200
 N2   C5 #8      S1 #1      C1        9   3  15   1     0    -173.609     0.018   0.000   1.423   0.000
 N2   C5 #8      N1 #2      C2        9   3  40   1     0     151.887     0.866   0.000   3.900   0.000
 N2   C5 #8      N1 #2      C3        9   3  40   1     5      15.166     0.246   0.000   3.600   0.000
 C1   C2 #5      N1 #2      C3        1   1  40   1     0     165.397     0.035   0.000   0.000   0.250
 C1   C2 #5      N1 #2      C5        1   1  40   3     5      36.939     0.096   0.000   0.000   0.297
 C2   N1 #2      C3 #6      C4        1  40   1   1     0    -153.357     0.103   0.000   0.000   0.250
 C2   N1 #2      C3 #6      H5        1  40   1   5     0     -34.908     0.093   0.000   0.000   0.250
 C2   N1 #2      C3 #6      H6        1  40   1   5     0      87.623     0.109   0.000   0.000   0.250
 C2   C1 #4      S1 #1      C5        1   1  15   3     5      19.071     0.259   0.000   0.000   0.336
 C3   N1 #2      C2 #5      H3        1  40   1   5     0     -73.931     0.032   0.000   0.000   0.250
 C3   N1 #2      C2 #5      H4        1  40   1   5     0      46.496     0.030   0.000   0.000   0.250
 C3   C4 #7      N2 #3      C5        1   1   9   3     5     -14.979     0.000   0.000   0.000   0.000
 C3   C4 #7      C6 #9      C7        1   1  37  37     0      78.113     0.430   0.000   0.449   0.000
 C3   C4 #7      C6 #9      C11       1   1  37  37     0    -100.348     0.435   0.000   0.449   0.000
 C4   C3 #6      N1 #2      C5        1   1  40   3     5     -21.959     0.209   0.000   0.000   0.297
 C4   C6 #9      C7 #10     C8        1  37  37  37     0    -178.601     0.004   0.000   7.000   0.000
 C4   C6 #9      C7 #10     H8        1  37  37   5     0       1.895     0.008   0.000   7.000   0.000
 C4   C6 #9      C11 #14    C10       1  37  37  37     0     178.584     0.004   0.000   7.000   0.000
 C4   C6 #9      C11 #14    H12       1  37  37   5     0      -1.973     0.008   0.000   7.000   0.000
 C5   S1 #1      C1 #4      H1        3  15   1   5     0     140.848     0.292   0.000   0.000   0.400
 C5   S1 #1      C1 #4      H2        3  15   1   5     0     -99.096     0.292   0.000   0.000   0.400
 C5   N1 #2      C2 #5      H3        3  40   1   5     0     157.611     0.076   0.000   0.000   0.250
 C5   N1 #2      C2 #5      H4        3  40   1   5     0     -81.962     0.074   0.000   0.000   0.250
 C5   N1 #2      C3 #6      H5        3  40   1   5     0      96.489     0.167   0.000   0.000   0.250
 C5   N1 #2      C3 #6      H6        3  40   1   5     0    -140.980     0.182   0.000   0.000   0.250
 C5   N2 #3      C4 #7      C6        3   9   1  37     0    -138.332     0.000   0.000   0.000   0.000
 C5   N2 #3      C4 #7      H7        3   9   1   5     0     101.797    -0.518   0.204  -0.335  -0.352
 C6   C4 #7      C3 #6      H5       37   1   1   5     0      29.969     0.195   0.000   0.000   0.389
 C6   C4 #7      C3 #6      H6       37   1   1   5     0     -92.937     0.224   0.000   0.000   0.389
 C6   C7 #10     C8 #11     C9       37  37  37  37     0       0.086     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H9       37  37  37   5     0    -179.603     0.000   0.000   7.000   0.000
 C6   C11 #14    C10 #13    C9       37  37  37  37     0      -0.119     0.000   0.000   7.000   0.000
 C6   C11 #14    C10 #13    H11      37  37  37   5     0     179.534     0.000   0.000   7.000   0.000
 C7   C6 #9      C4 #7      H7       37  37   1   5     0     -43.329    -0.128   0.000  -0.420   0.391
 C7   C6 #9      C11 #14    C10      37  37  37  37     0       0.108     0.000   0.000   7.000   0.000
 C7   C6 #9      C11 #14    H12      37  37  37   5     0     179.550     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0      -0.095     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H10      37  37  37   5     0    -179.707     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      C11      37  37  37  37     0      -0.091     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      37  37  37  37     0       0.112     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H11      37  37  37   5     0    -179.540     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H8       37  37  37   5     0     179.597     0.000   0.000   7.000   0.000
 C9   C10 #13    C11 #14    H12      37  37  37   5     0    -179.568     0.000   0.000   7.000   0.000
 C10  C9 #12     C8 #11     H9       37  37  37   5     0     179.594     0.000   0.000   7.000   0.000
 C11  C6 #9      C4 #7      H7       37  37   1   5     0     138.211     0.122   0.000  -0.420   0.391
 C11  C6 #9      C7 #10     H8       37  37  37   5     0    -179.595     0.000   0.000   7.000   0.000
 C11  C10 #13    C9 #12     H10      37  37  37   5     0     179.724     0.000   0.000   7.000   0.000
 H1   C1 #4      C2 #5      H3        5   1   1   5     0      84.371    -1.105   0.284  -1.386   0.314
 H1   C1 #4      C2 #5      H4        5   1   1   5     0     -35.528    -0.098   0.284  -1.386   0.314
 H2   C1 #4      C2 #5      H3        5   1   1   5     0     -37.751    -0.170   0.284  -1.386   0.314
 H2   C1 #4      C2 #5      H4        5   1   1   5     0    -157.649    -0.094   0.284  -1.386   0.314
 H5   C3 #6      C4 #7      H7        5   1   1   5     0     150.739    -0.162   0.284  -1.386   0.314
 H6   C3 #6      C4 #7      H7        5   1   1   5     0      27.833     0.140   0.284  -1.386   0.314
 H8   C7 #10     C8 #11     H9        5  37  37   5     0      -0.092     0.000   0.000   7.000   0.000
 H9   C8 #11     C9 #12     H10       5  37  37   5     0      -0.017     0.000   0.000   7.000   0.000
 H10  C9 #12     C10 #13    H11       5  37  37   5     0       0.072     0.000   0.000   7.000   0.000
 H11  C10 #13    C11 #14    H12       5  37  37   5     0       0.085     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.6043


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.842    17.891    40.108   -22.218   -18.101     1.052

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      N2 #3       3.833   -0.069    0.078   -0.147  -10.268  3.867  0.069 
 C2 #5      N2 #3       3.512   -0.029    0.231   -0.260  -17.962  3.867  0.069 
 C3 #6      S1 #1       3.818   -0.064    0.398   -0.462   -8.817  4.180  0.128 
 C3 #6      C1 #4       3.757   -0.061    0.123   -0.184    5.554  3.938  0.068 
 C4 #7      S1 #1       3.895   -0.095    0.311   -0.406   -9.122  4.180  0.128 
 C4 #7      C1 #4       4.503   -0.044    0.012   -0.056    6.534  3.938  0.068 
 C4 #7      C2 #5       3.674   -0.051    0.162   -0.213    9.615  3.938  0.068 
 C6 #9      S1 #1       5.050   -0.075    0.016   -0.091    3.466  4.286  0.134 
 C6 #9      N1 #2       3.614   -0.003    0.284   -0.288    7.689  4.055  0.068 
 C6 #9      C5 #8       3.447    0.137    0.548   -0.410   -6.551  4.095  0.067 
 C7 #10     N1 #2       4.561   -0.048    0.015   -0.063    8.514  4.055  0.068 
 C7 #10     N2 #3       3.819   -0.059    0.125   -0.184    6.720  4.015  0.066 
 C7 #10     C3 #6       3.258    0.400    0.968   -0.569   -4.168  4.075  0.067 
 C7 #10     C5 #8       4.655   -0.045    0.013   -0.058   -6.786  4.095  0.067 
 C8 #11     C3 #6       4.506   -0.051    0.018   -0.069   -4.036  4.075  0.067 
 C8 #11     C4 #7       3.813   -0.052    0.154   -0.205   -3.767  4.075  0.067 
 C9 #12     C4 #7       4.323   -0.059    0.031   -0.090   -4.437  4.075  0.067 
 C9 #12     C6 #9       2.810    3.751    5.538   -1.788    1.874  4.193  0.068 
 C10 #13    N2 #3       4.299   -0.057    0.027   -0.085    7.972  4.015  0.066 
 C10 #13    C3 #6       4.671   -0.043    0.011   -0.054   -3.894  4.075  0.067 
 C10 #13    C4 #7       3.828   -0.054    0.146   -0.200   -3.752  4.075  0.067 
 C10 #13    C7 #10      2.787    4.073    5.960   -1.886    1.975  4.193  0.068 
 C11 #14    S1 #1       5.190   -0.065    0.011   -0.076    3.527  4.286  0.134 
 C11 #14    N1 #2       4.320   -0.060    0.030   -0.090    8.984  4.055  0.068 
 C11 #14    N2 #3       2.912    1.571    2.630   -1.059    8.778  4.015  0.066 
 C11 #14    C3 #6       3.484    0.086    0.455   -0.369   -3.902  4.075  0.067 
 C11 #14    C5 #8       3.872   -0.057    0.136   -0.193   -8.140  4.095  0.067 
 C11 #14    C8 #11      2.788    4.056    5.937   -1.881    1.975  4.193  0.068 
 H1 #15     N1 #2       3.312   -0.021    0.074   -0.096    0.000  3.563  0.030 
 H1 #15     C5 #8       3.451   -0.024    0.053   -0.077    0.000  3.633  0.027 
 H2 #16     N1 #2       2.823    0.208    0.478   -0.269    0.000  3.563  0.030 
 H2 #16     C5 #8       3.087    0.044    0.202   -0.158    0.000  3.633  0.027 
 H3 #17     S1 #1       3.640   -0.030    0.116   -0.147    0.000  3.929  0.044 
 H3 #17     C3 #6       2.957    0.101    0.302   -0.201    0.000  3.599  0.028 
 H3 #17     C5 #8       3.264   -0.006    0.105   -0.110    0.000  3.633  0.027 
 H3 #17     H1 #15      2.712   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H3 #17     H2 #16      2.409    0.100    0.268   -0.168    0.000  2.970  0.022 
 H4 #18     S1 #1       3.108    0.319    0.726   -0.407    0.000  3.929  0.044 
 H4 #18     N2 #3       3.804   -0.025    0.010   -0.035    0.000  3.489  0.031 
 H4 #18     C3 #6       2.767    0.312    0.620   -0.309    0.000  3.599  0.028 
 H4 #18     C5 #8       2.805    0.286    0.579   -0.293    0.000  3.633  0.027 
 H4 #18     H1 #15      2.407    0.102    0.271   -0.169    0.000  2.970  0.022 
 H4 #18     H2 #16      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #19     S1 #1       4.211   -0.038    0.018   -0.057    0.000  3.929  0.044 
 H5 #19     N2 #3       3.012    0.028    0.190   -0.162    0.000  3.489  0.031 
 H5 #19     C2 #5       2.712    0.411    0.762   -0.351    0.000  3.599  0.028 
 H5 #19     C5 #8       2.823    0.261    0.542   -0.282    0.000  3.633  0.027 
 H5 #19     C6 #9       2.630    0.961    1.483   -0.522    0.000  3.793  0.025 
 H5 #19     C7 #10      3.316    0.011    0.129   -0.118    0.000  3.793  0.025 
 H5 #19     C11 #14     3.273    0.023    0.151   -0.128    0.000  3.793  0.025 
 H5 #19     H4 #18      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H6 #20     N2 #3       3.337   -0.029    0.055   -0.083    0.000  3.489  0.031 
 H6 #20     C2 #5       3.064    0.042    0.202   -0.160    0.000  3.599  0.028 
 H6 #20     C5 #8       3.131    0.027    0.171   -0.145    0.000  3.633  0.027 
 H6 #20     C6 #9       3.088    0.106    0.293   -0.187    0.000  3.793  0.025 
 H6 #20     C7 #10      3.370    0.000    0.107   -0.106    0.000  3.793  0.025 
 H6 #20     H3 #17      3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7 #21     N1 #2       2.827    0.203    0.470   -0.267    0.000  3.563  0.030 
 H7 #21     C5 #8       2.759    0.362    0.688   -0.326    0.000  3.633  0.027 
 H7 #21     C7 #10      2.698    0.727    1.170   -0.444    0.000  3.793  0.025 
 H7 #21     C8 #11      4.055   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H7 #21     C11 #14     3.337    0.007    0.120   -0.113    0.000  3.793  0.025 
 H7 #21     H5 #19      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #21     H6 #20      2.392    0.113    0.289   -0.176    0.000  2.970  0.022 
 H8 #22     C3 #6       3.256   -0.010    0.098   -0.108    5.562  3.599  0.028 
 H8 #22     C4 #7       2.729    0.377    0.714   -0.337    5.236  3.599  0.028 
 H8 #22     C9 #12      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H8 #22     C10 #13     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H8 #22     C11 #14     3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #22     H6 #20      3.021   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H8 #22     H7 #21      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H9 #23     C6 #9       3.417   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H9 #23     C10 #13     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #23     C11 #14     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H9 #23     H8 #22      2.467    0.062    0.206   -0.144    2.227  2.970  0.022 
 H10 #24    C6 #9       3.897   -0.024    0.017   -0.041   -1.811  3.793  0.025 
 H10 #24    C7 #10      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #24    C11 #14     3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H10 #24    H9 #23      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H11 #25    C6 #9       3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H11 #25    C7 #10      3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H11 #25    C8 #11      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H11 #25    H10 #24     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H12 #26    N2 #3       2.549    0.674    1.149   -0.474  -13.338  3.489  0.031 
 H12 #26    C3 #6       3.649   -0.028    0.024   -0.051    4.970  3.599  0.028 
 H12 #26    C4 #7       2.768    0.309    0.617   -0.308    5.163  3.599  0.028 
 H12 #26    C5 #8       3.434   -0.023    0.056   -0.079    9.164  3.633  0.027 
 H12 #26    C7 #10      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H12 #26    C8 #11      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H12 #26    C9 #12      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H12 #26    H11 #25     2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: QUICNA01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1        37    C3 #2        37    C4 #3        37    C5 #4        37
 C6 #5        37    C7 #6        41    C8 #7        41    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11       36    N1 #12       58
 O1 #13       32    O2 #14       32    O3 #15       32    O4 #16       32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       CB     C3 #2       CB     C4 #3       CB     C5 #4       CB  
 C6 #5       CB     C7 #6       CO2M   C8 #7       CO2M   H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HPD+   N1 #12      NPD+
 O1 #13      O2CM   O2 #14      O2CM   O3 #15      O2CM   O4 #16      O2CM
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      0.182    C3 #2     -0.179    C4 #3     -0.150    C5 #4     -0.150
 C6 #5      0.211    C7 #6      0.979    C8 #7      0.979    H1 #8      0.150
 H2 #9      0.150    H3 #10     0.150    H4 #11     0.457    N1 #12    -0.179
 O1 #13    -0.900    O2 #14    -0.900    O3 #15    -0.900    O4 #16    -0.900
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    C3 #2      0.000    C4 #3      0.000    C5 #4      0.000
 C6 #5      0.000    C7 #6      0.000    C8 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    N1 #12     1.000
 O1 #13    -0.500    O2 #14    -0.500    O3 #15    -0.500    O4 #16    -0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -8.50687
 
 Bond Stretching          1.99740
 Angle Bending           11.75679
 Out-of-Plane Bending     1.28118
 Stretch-Bend            -0.72335
 Bond Torsion
     Rotatable Bonds      6.45225
     Ring Bonds           0.50130
     Total Torsion        6.95355
 Nonbonded
     vdW Repulsion       38.60369
     vdW Attraction     -17.73079
     Net vdW             20.87291
 Electrostatic          -50.64535
 
     RMS gradient =  2.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      C3 #2         37   37     0      1.388    1.374    0.014     0.078     5.573
 C2 #1      C7 #6         37   41     0      1.494    1.468    0.026     0.212     4.537
 C2 #1      N1 #12        37   58     0      1.352    1.326    0.026     0.346     7.432
 C3 #2      C4 #3         37   37     0      1.408    1.374    0.034     0.445     5.573
 C3 #2      C8 #7         37   41     0      1.484    1.468    0.016     0.081     4.537
 C4 #3      C5 #4         37   37     0      1.391    1.374    0.017     0.114     5.573
 C4 #3      H1 #8         37    5     0      1.091    1.084    0.007     0.016     5.306
 C5 #4      C6 #5         37   37     0      1.384    1.374    0.010     0.040     5.573
 C5 #4      H2 #9         37    5     0      1.084    1.084    0.000     0.000     5.306
 C6 #5      H3 #10        37    5     0      1.081    1.084   -0.003     0.003     5.306
 C6 #5      N1 #12        37   58     0      1.328    1.326    0.002     0.002     7.432
 C7 #6      O1 #13        41   32     0      1.287    1.261    0.026     0.434     9.756
 C7 #6      O2 #14        41   32     0      1.255    1.261   -0.006     0.025     9.756
 C8 #7      O3 #15        41   32     0      1.265    1.261    0.004     0.014     9.756
 C8 #7      O4 #16        41   32     0      1.267    1.261    0.006     0.028     9.756
 H4 #11     N1 #12        36   58     0      1.038    1.019    0.019     0.158     6.610

      TOTAL BOND STRAIN ENERGY =     1.9974


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      C7    37   37   41    0     131.721    119.572     12.149      2.641      0.892
 C3   C2 #1      N1    37   37   58    0     117.951    120.052     -2.101      0.100      1.014
 C7   C2 #1      N1    41   37   58    0     110.314    120.535    -10.221      2.373      0.967
 C2   C3 #2      C4    37   37   37    0     118.522    119.977     -1.455      0.031      0.669
 C2   C3 #2      C8    37   37   41    0     122.737    119.572      3.165      0.192      0.892
 C4   C3 #2      C8    37   37   41    0     118.632    119.572     -0.940      0.017      0.892
 C3   C4 #3      C5    37   37   37    0     120.846    119.977      0.869      0.011      0.669
 C3   C4 #3      H1    37   37    5    0     118.425    120.571     -2.146      0.058      0.563
 C5   C4 #3      H1    37   37    5    0     120.720    120.571      0.149      0.000      0.563
 C4   C5 #4      C6    37   37   37    0     118.206    119.977     -1.771      0.047      0.669
 C4   C5 #4      H2    37   37    5    0     120.455    120.571     -0.116      0.000      0.563
 C6   C5 #4      H2    37   37    5    0     121.331    120.571      0.760      0.007      0.563
 C5   C6 #5      H3    37   37    5    0     123.992    120.571      3.421      0.141      0.563
 C5   C6 #5      N1    37   37   58    0     119.452    120.052     -0.600      0.008      1.014
 H3   C6 #5      N1     5   37   58    0     116.555    113.316      3.239      0.157      0.699
 C2   C7 #6      O1    37   41   32    0     109.022    118.871     -9.849      2.582      1.136
 C2   C7 #6      O2    37   41   32    0     123.423    118.871      4.552      0.500      1.136
 O1   C7 #6      O2    32   41   32    0     127.219    130.600     -3.381      0.303      1.181
 C3   C8 #7      O3    37   41   32    0     115.399    118.871     -3.472      0.307      1.136
 C3   C8 #7      O4    37   41   32    0     115.600    118.871     -3.271      0.273      1.136
 O3   C8 #7      O4    32   41   32    0     128.271    130.600     -2.329      0.143      1.181
 C2   N1 #12     C6    37   58   37    0     124.955    122.710      2.245      0.108      0.996
 C2   N1 #12     H4    37   58   36    0     109.854    118.713     -8.859      1.187      0.650
 C6   N1 #12     H4    37   58   36    0     125.190    118.713      6.477      0.571      0.650

     TOTAL ANGLE STRAIN ENERGY =    11.7568


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      C7    37   37   41    0     131.721     12.149      0.014      0.130      0.300
 C7   C2 #1      C3    41   37   37    0     131.721     12.149      0.026      0.240      0.300
 C3   C2 #1      N1    37   37   58    0     117.951     -2.101      0.014     -0.022      0.300
 N1   C2 #1      C3    58   37   37    0     117.951     -2.101      0.026     -0.041      0.300
 C7   C2 #1      N1    41   37   58    0     110.314    -10.221      0.026     -0.202      0.300
 N1   C2 #1      C7    58   37   41    0     110.314    -10.221      0.026     -0.201      0.300
 C2   C3 #2      C4    37   37   37    0     118.522     -1.455      0.014      0.021     -0.411
 C4   C3 #2      C2    37   37   37    0     118.522     -1.455      0.034      0.052     -0.411
 C2   C3 #2      C8    37   37   41    0     122.737      3.165      0.014      0.034      0.300
 C8   C3 #2      C2    41   37   37    0     122.737      3.165      0.016      0.038      0.300
 C4   C3 #2      C8    37   37   41    0     118.632     -0.940      0.034     -0.024      0.300
 C8   C3 #2      C4    41   37   37    0     118.632     -0.940      0.016     -0.011      0.300
 C3   C4 #3      C5    37   37   37    0     120.846      0.869      0.034     -0.031     -0.411
 C5   C4 #3      C3    37   37   37    0     120.846      0.869      0.017     -0.015     -0.411
 C3   C4 #3      H1    37   37    5    0     118.425     -2.146      0.034     -0.046      0.250
 H1   C4 #3      C3     5   37   37    0     118.425     -2.146      0.007     -0.010      0.279
 C5   C4 #3      H1    37   37    5    0     120.720      0.149      0.017      0.002      0.250
 H1   C4 #3      C5     5   37   37    0     120.720      0.149      0.007      0.001      0.279
 C4   C5 #4      C6    37   37   37    0     118.206     -1.771      0.017      0.031     -0.411
 C6   C5 #4      C4    37   37   37    0     118.206     -1.771      0.010      0.018     -0.411
 C4   C5 #4      H2    37   37    5    0     120.455     -0.116      0.017     -0.001      0.250
 H2   C5 #4      C4     5   37   37    0     120.455     -0.116      0.000      0.000      0.279
 C6   C5 #4      H2    37   37    5    0     121.331      0.760      0.010      0.005      0.250
 H2   C5 #4      C6     5   37   37    0     121.331      0.760      0.000      0.000      0.279
 C5   C6 #5      H3    37   37    5    0     123.992      3.421      0.010      0.022      0.250
 H3   C6 #5      C5     5   37   37    0     123.992      3.421     -0.003     -0.007      0.279
 C5   C6 #5      N1    37   37   58    0     119.452     -0.600      0.010     -0.005      0.300
 N1   C6 #5      C5    58   37   37    0     119.452     -0.600      0.002     -0.001      0.300
 H3   C6 #5      N1     5   37   58    0     116.555      3.239     -0.003     -0.002      0.100
 N1   C6 #5      H3    58   37    5    0     116.555      3.239      0.002      0.005      0.300
 C2   C7 #6      O1    37   41   32    0     109.022     -9.849      0.026     -0.194      0.300
 O1   C7 #6      C2    32   41   37    0     109.022     -9.849      0.026     -0.189      0.300
 C2   C7 #6      O2    37   41   32    0     123.423      4.552      0.026      0.090      0.300
 O2   C7 #6      C2    32   41   37    0     123.423      4.552     -0.006     -0.020      0.300
 O1   C7 #6      O2    32   41   32    0     127.219     -3.381      0.026     -0.141      0.652
 O2   C7 #6      O1    32   41   32    0     127.219     -3.381     -0.006      0.033      0.652
 C3   C8 #7      O3    37   41   32    0     115.399     -3.472      0.016     -0.042      0.300
 O3   C8 #7      C3    32   41   37    0     115.399     -3.472      0.004     -0.012      0.300
 C3   C8 #7      O4    37   41   32    0     115.600     -3.271      0.016     -0.040      0.300
 O4   C8 #7      C3    32   41   37    0     115.600     -3.271      0.006     -0.016      0.300
 O3   C8 #7      O4    32   41   32    0     128.271     -2.329      0.004     -0.017      0.652
 O4   C8 #7      O3    32   41   32    0     128.271     -2.329      0.006     -0.024      0.652
 C2   N1 #12     C6    37   58   37    0     124.955      2.245      0.026      0.044      0.300
 C6   N1 #12     C2    37   58   37    0     124.955      2.245      0.002      0.003      0.300
 C2   N1 #12     H4    37   58   36    0     109.854     -8.859      0.026     -0.174      0.300
 H4   N1 #12     C2    36   58   37    0     109.854     -8.859      0.019     -0.041      0.100
 C6   N1 #12     H4    37   58   36    0     125.190      6.477      0.002      0.010      0.300
 H4   N1 #12     C6    36   58   37    0     125.190      6.477      0.019      0.030      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7234


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C2   C7   N1 #12        37 37 41 58         1.354       0.001      0.035
 C3   C2   N1   C7 #6         37 37 58 41        -1.144       0.001      0.035
 C7   C2   N1   C3 #2         41 37 58 37         1.078       0.001      0.035
 C2   C3   C4   C8 #7         37 37 37 41        -3.246       0.008      0.035
 C2   C3   C8   C4 #3         37 37 41 37         3.390       0.009      0.035
 C4   C3   C8   C2 #1         37 37 41 37        -3.249       0.008      0.035
 C3   C4   C5   H1 #8         37 37 37  5        -0.938       0.000      0.015
 C3   C4   H1   C5 #4         37 37  5 37         0.916       0.000      0.015
 C5   C4   H1   C3 #2         37 37  5 37        -0.937       0.000      0.015
 C4   C5   C6   H2 #9         37 37 37  5        -0.870       0.000      0.015
 C4   C5   H2   C6 #5         37 37  5 37         0.889       0.000      0.015
 C6   C5   H2   C4 #3         37 37  5 37        -0.897       0.000      0.015
 C5   C6   H3   N1 #12        37 37  5 58        -0.202       0.000      0.035
 C5   C6   N1   H3 #10        37 37 58  5         0.192       0.000      0.035
 H3   C6   N1   C5 #4          5 37 58 37        -0.187       0.000      0.035
 C2   C7   O1   O2 #14        37 41 32 32        -5.197       0.107      0.180
 C2   C7   O2   O1 #13        37 41 32 32         5.889       0.137      0.180
 O1   C7   O2   C2 #1         32 41 32 37        -6.173       0.150      0.180
 C3   C8   O3   O4 #16        37 41 32 32         8.078       0.257      0.180
 C3   C8   O4   O3 #15        37 41 32 32        -8.091       0.258      0.180
 O3   C8   O4   C3 #2         32 41 32 37         9.304       0.342      0.180
 C2   N1   C6   H4 #11        37 58 37 36         0.000       0.000      0.025
 C2   N1   H4   C6 #5         37 58 36 37         0.000       0.000      0.025
 C6   N1   H4   C2 #1         37 58 36 37         0.000       0.000      0.025

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.2812


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   C3 #2      C4 #3      C5       37  37  37  37     0       1.601     0.005   0.000   7.000   0.000
 C2   C3 #2      C4 #3      H1       37  37  37   5     0    -179.465     0.001   0.000   7.000   0.000
 C2   C3 #2      C8 #7      O3       37  37  41  32     0     -70.578     1.601   0.000   1.800   0.000
 C2   C3 #2      C8 #7      O4       37  37  41  32     0     118.386     1.393   0.000   1.800   0.000
 C2   N1 #12     C6 #5      C5       37  58  37  37     0      -0.253     0.000   0.000   6.000   0.000
 C2   N1 #12     C6 #5      H3       37  58  37   5     0     179.532     0.000   0.000   6.000   0.000
 C3   C2 #1      C7 #6      O1       37  37  41  32     0     172.526     0.030   0.000   1.800   0.000
 C3   C2 #1      C7 #6      O2       37  37  41  32     0     -13.704     0.101   0.000   1.800   0.000
 C3   C2 #1      N1 #12     C6       37  37  58  37     0       2.442     0.011   0.000   6.000   0.000
 C3   C2 #1      N1 #12     H4       37  37  58  36     0    -177.560     0.011   0.000   6.000   0.000
 C3   C4 #3      C5 #4      C6       37  37  37  37     0       0.549     0.001   0.000   7.000   0.000
 C3   C4 #3      C5 #4      H2       37  37  37   5     0     179.540     0.000   0.000   7.000   0.000
 C4   C3 #2      C2 #1      C7       37  37  37  41     0     175.463     0.044   0.000   7.000   0.000
 C4   C3 #2      C2 #1      N1       37  37  37  58     0      -3.004     0.019   0.000   7.000   0.000
 C4   C3 #2      C8 #7      O3       37  37  41  32     0     105.558     1.671   0.000   1.800   0.000
 C4   C3 #2      C8 #7      O4       37  37  41  32     0     -65.478     1.490   0.000   1.800   0.000
 C4   C5 #4      C6 #5      H3       37  37  37   5     0     178.973     0.002   0.000   7.000   0.000
 C4   C5 #4      C6 #5      N1       37  37  37  58     0      -1.259     0.003   0.000   7.000   0.000
 C5   C4 #3      C3 #2      C8       37  37  37  41     0    -174.700     0.060   0.000   7.000   0.000
 C5   C6 #5      N1 #12     H4       37  37  58  36     0     179.749     0.000   0.000   6.000   0.000
 C6   C5 #4      C4 #3      H1       37  37  37   5     0    -178.360     0.006   0.000   7.000   0.000
 C6   N1 #12     C2 #1      C7       37  58  37  41     0    -176.338     0.024   0.000   6.000   0.000
 C7   C2 #1      C3 #2      C8       41  37  37  41     0      -8.396     0.149   0.000   7.000   0.000
 C7   C2 #1      N1 #12     H4       41  37  58  36     0       3.660     0.024   0.000   6.000   0.000
 C8   C3 #2      C2 #1      N1       41  37  37  58     0     173.137     0.100   0.000   7.000   0.000
 C8   C3 #2      C4 #3      H1       41  37  37   5     0       4.233     0.038   0.000   7.000   0.000
 H1   C4 #3      C5 #4      H2        5  37  37   5     0       0.631     0.001   0.000   7.000   0.000
 H2   C5 #4      C6 #5      H3        5  37  37   5     0      -0.009     0.000   0.000   7.000   0.000
 H2   C5 #4      C6 #5      N1        5  37  37  58     0     179.759     0.000   0.000   7.000   0.000
 H3   C6 #5      N1 #12     H4        5  37  58  36     0      -0.466     0.000   0.000   6.000   0.000
 N1   C2 #1      C7 #6      O1       58  37  41  32     0      -8.918     0.043   0.000   1.800   0.000
 N1   C2 #1      C7 #6      O2       58  37  41  32     0     164.852     0.123   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =     6.9535


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.320    20.873    38.604   -17.731   -50.645     6.452

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #4      C2 #1       2.785    4.098    5.992   -1.894   -2.398  4.193  0.068 
 C6 #5      C3 #2       2.767    4.351    6.322   -1.971   -3.339  4.193  0.068 
 C7 #6      C4 #3       3.855   -0.055    0.143   -0.199   -9.366  4.095  0.067 
 C7 #6      C5 #4       4.254   -0.063    0.041   -0.104  -11.330  4.095  0.067 
 C7 #6      C6 #5       3.622    0.009    0.307   -0.298   14.011  4.095  0.067 
 C8 #7      C5 #4       3.774   -0.042    0.186   -0.228   -9.563  4.095  0.067 
 C8 #7      C6 #5       4.247   -0.064    0.042   -0.105   15.962  4.095  0.067 
 C8 #7      C7 #6       3.193    0.391    0.962   -0.571   73.616  3.984  0.068 
 H1 #8      C2 #1       3.385   -0.002    0.101   -0.103    1.979  3.793  0.025 
 H1 #8      C6 #5       3.380   -0.001    0.103   -0.104    2.298  3.793  0.025 
 H1 #8      C8 #7       2.662    0.574    0.984   -0.410   13.485  3.633  0.027 
 H2 #9      C2 #1       3.869   -0.024    0.019   -0.043    2.313  3.793  0.025 
 H2 #9      C3 #2       3.419   -0.007    0.090   -0.097   -1.928  3.793  0.025 
 H2 #9      H1 #8       2.498    0.045    0.178   -0.133    2.199  2.970  0.022 
 H3 #10     C2 #1       3.316    0.012    0.129   -0.118    2.020  3.793  0.025 
 H3 #10     C3 #2       3.845   -0.024    0.021   -0.045   -2.289  3.793  0.025 
 H3 #10     C4 #3       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H3 #10     H2 #9       2.552    0.023    0.139   -0.116    2.153  2.970  0.022 
 H4 #11     C3 #2       3.224   -0.027    0.062   -0.089   -6.223  3.403  0.031 
 H4 #11     C5 #4       3.318   -0.031    0.043   -0.074   -5.069  3.403  0.031 
 H4 #11     C7 #6       2.265    1.423    2.164   -0.742   48.138  3.299  0.033 
 H4 #11     H3 #10      2.412    0.018    0.128   -0.109    6.934  2.792  0.021 
 N1 #12     C4 #3       2.696    3.165    4.738   -1.573    2.436  3.975  0.064 
 N1 #12     C8 #7       3.731   -0.066    0.099   -0.165  -11.542  3.846  0.068 
 N1 #12     H2 #9       3.332   -0.032    0.044   -0.076   -1.977  3.409  0.033 
 O1 #13     C3 #2       3.620   -0.034    0.195   -0.229   10.934  3.955  0.064 
 O1 #13     C6 #5       3.697   -0.049    0.151   -0.200  -16.830  3.955  0.064 
 O1 #13     C8 #7       4.407   -0.043    0.011   -0.054  -65.652  3.823  0.068 
 O1 #13     H4 #11      1.758    0.612    0.970   -0.358  -75.546  2.494  0.019 
 O1 #13     N1 #12      2.391    5.096    7.351   -2.255   16.435  3.650  0.074 
 O2 #14     C3 #2       3.119    0.485    1.086   -0.600   12.660  3.955  0.064 
 O2 #14     C4 #3       4.490   -0.044    0.012   -0.056    9.874  3.955  0.064 
 O2 #14     C8 #7       3.109    0.301    0.824   -0.523  -92.628  3.823  0.068 
 O2 #14     N1 #12      3.510   -0.070    0.122   -0.191   11.272  3.650  0.074 
 O3 #15     C2 #1       3.082    0.586    1.235   -0.649  -13.026  3.955  0.064 
 O3 #15     C4 #3       3.300    0.165    0.582   -0.417   10.035  3.955  0.064 
 O3 #15     C5 #4       4.500   -0.043    0.012   -0.055    9.854  3.955  0.064 
 O3 #15     C7 #6       3.489   -0.033    0.215   -0.248  -82.685  3.823  0.068 
 O3 #15     H1 #8       3.445   -0.034    0.026   -0.059  -12.828  3.368  0.034 
 O3 #15     O2 #14      3.324   -0.044    0.222   -0.266   79.726  3.620  0.076 
 O4 #16     C2 #1       3.418    0.056    0.389   -0.333  -11.764  3.955  0.064 
 O4 #16     C4 #3       2.998    0.870    1.645   -0.774   11.031  3.955  0.064 
 O4 #16     C5 #4       4.329   -0.051    0.020   -0.071   10.238  3.955  0.064 
 O4 #16     C7 #6       4.040   -0.062    0.033   -0.095  -71.546  3.823  0.068 
 O4 #16     H1 #8       2.868    0.051    0.247   -0.196  -15.364  3.368  0.034 
 O4 #16     O2 #14      3.757   -0.072    0.047   -0.120   70.660  3.620  0.076 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SABNOY

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    N2 #3        10    C2 #4         3
 C3 #5         2    C4 #6         2    N3 #7        40    C5 #8         3
 N4 #9         9    C6 #10        3    O1 #11        6    C7 #12        1
 O2 #13        7    C8 #14        1    C9 #15        1    O3 #16        7
 O4 #17        7    O5 #18        6    H1 #19       28    H2 #20       28
 H3 #21        5    H4 #22       28    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CONN   N2 #3       NC=O   C2 #4       C=ON
 C3 #5       C=C    C4 #6       C=C    N3 #7       NC=N   C5 #8       C=N 
 N4 #9       N=C    C6 #10      C=ON   O1 #11      OC=O   C7 #12      CR  
 O2 #13      O=CN   C8 #14      CR     C9 #15      CR     O3 #16      O=CN
 O4 #17      O=CN   O5 #18      OC=N   H1 #19      HNCO   H2 #20      HNCO
 H3 #21      HC     H4 #22      HNCN   H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.539    C1 #2      0.690    N2 #3     -0.490    C2 #4      0.616
 C3 #5      0.114    C4 #6     -0.041    N3 #7     -0.550    C5 #8      0.650
 N4 #9     -0.661    C6 #10     0.931    O1 #11    -0.430    C7 #12     0.280
 O2 #13    -0.570    C8 #14     0.280    C9 #15     0.000    O3 #16    -0.570
 O4 #17    -0.570    O5 #18    -0.430    H1 #19     0.370    H2 #20     0.370
 H3 #21     0.150    H4 #22     0.400    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    C5 #8      0.000
 N4 #9      0.000    C6 #10     0.000    O1 #11     0.000    C7 #12     0.000
 O2 #13     0.000    C8 #14     0.000    C9 #15     0.000    O3 #16     0.000
 O4 #17     0.000    O5 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -164.85434
 
 Bond Stretching          1.08313
 Angle Bending           11.69135
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24597
 Bond Torsion
     Rotatable Bonds     -0.23610
     Ring Bonds           3.41800
     Total Torsion        3.18190
 Nonbonded
     vdW Repulsion       56.46483
     vdW Attraction     -28.33569
     Net vdW             28.12914
 Electrostatic         -209.18582
 
     RMS gradient =  2.67E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.365    1.369   -0.004     0.007     5.829
 N1 #1      C4 #6         10    2     0      1.369    1.362    0.007     0.023     6.329
 N1 #1      H1 #19        10   28     0      1.014    1.015   -0.001     0.000     6.663
 C1 #2      N2 #3          3   10     0      1.362    1.369   -0.007     0.020     5.829
 C1 #2      O4 #17         3    7     0      1.226    1.222    0.004     0.012    12.950
 N2 #3      C2 #4         10    3     0      1.365    1.369   -0.004     0.007     5.829
 N2 #3      H2 #20        10   28     0      1.007    1.015   -0.008     0.028     6.663
 C2 #4      C3 #5          3    2     1      1.510    1.468    0.042     0.522     4.565
 C2 #4      O3 #16         3    7     0      1.230    1.222    0.008     0.055    12.950
 C3 #5      C4 #6          2    2     0      1.342    1.333    0.009     0.052     9.505
 C3 #5      N3 #7          2   40     0      1.383    1.370    0.013     0.067     6.110
 C4 #6      H3 #21         2    5     0      1.084    1.083    0.001     0.000     5.170
 N3 #7      C5 #8         40    3     0      1.369    1.370   -0.001     0.000     6.110
 N3 #7      H4 #22        40   28     0      1.028    1.018    0.010     0.047     6.576
 C5 #8      N4 #9          3    9     0      1.290    1.290    0.000     0.000    10.077
 C5 #8      O5 #18         3    6     0      1.363    1.355    0.008     0.025     5.801
 N4 #9      C6 #10         9    3     1      1.361    1.364   -0.003     0.004     6.273
 C6 #10     O1 #11         3    6     0      1.359    1.355    0.004     0.007     5.801
 C6 #10     O2 #13         3    7     0      1.225    1.222    0.003     0.006    12.950
 O1 #11     C7 #12         6    1     0      1.426    1.418    0.008     0.023     5.047
 C7 #12     H5 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #12     H6 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #12     H7 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     C9 #15         1    1     0      1.516    1.508    0.008     0.021     4.258
 C8 #14     O5 #18         1    6     0      1.439    1.418    0.021     0.147     5.047
 C8 #14     H8 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #14     H9 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #15     H10 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #15     H11 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #15     H12 #30        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.0831


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     123.931    120.703      3.228      0.223      1.000
 C1   N1 #1      H1     3   10   28    0     115.770    120.277     -4.507      0.264      0.575
 C4   N1 #1      H1     2   10   28    0     120.299    118.553      1.746      0.042      0.638
 N1   C1 #2      N2    10    3   10    0     115.416    114.923      0.493      0.009      1.612
 N1   C1 #2      O4    10    3    7    0     122.088    127.152     -5.064      0.528      0.907
 N2   C1 #2      O4    10    3    7    0     122.496    127.152     -4.656      0.445      0.907
 C1   N2 #3      C2     3   10    3    0     125.055    120.274      4.781      0.343      0.709
 C1   N2 #3      H2     3   10   28    0     117.329    120.277     -2.948      0.112      0.575
 C2   N2 #3      H2     3   10   28    0     117.616    120.277     -2.661      0.091      0.575
 N2   C2 #4      C3    10    3    2    1     117.623    111.721      5.902      0.763      1.042
 N2   C2 #4      O3    10    3    7    0     121.960    127.152     -5.192      0.555      0.907
 C3   C2 #4      O3     2    3    7    1     120.417    122.623     -2.206      0.101      0.936
 C2   C3 #5      C4     3    2    2    1     115.291    111.297      3.994      0.185      0.545
 C2   C3 #5      N3     3    2   40    1     114.765    116.408     -1.643      0.061      1.024
 C4   C3 #5      N3     2    2   40    0     129.944    126.830      3.114      0.161      0.773
 N1   C4 #6      C3    10    2    2    0     122.684    120.828      1.856      0.075      1.003
 N1   C4 #6      H3    10    2    5    0     114.715    114.859     -0.144      0.000      0.667
 C3   C4 #6      H3     2    2    5    0     122.601    121.004      1.597      0.030      0.535
 C3   N3 #7      C5     2   40    3    0     134.179    121.660     12.519      3.076      0.981
 C3   N3 #7      H4     2   40   28    0     111.511    111.053      0.458      0.004      0.767
 C5   N3 #7      H4     3   40   28    0     114.310    114.808     -0.498      0.004      0.700
 N3   C5 #8      N4    40    3    9    0     128.842    128.078      0.764      0.011      0.844
 N3   C5 #8      O5    40    3    6    0     112.745    113.565     -0.820      0.020      1.371
 N4   C5 #8      O5     9    3    6    0     118.413    119.478     -1.065      0.032      1.275
 C5   N4 #9      C6     3    9    3    1     119.262    111.488      7.774      1.509      1.204
 N4   C6 #10     O1     9    3    6    1     109.200    111.868     -2.668      0.225      1.416
 N4   C6 #10     O2     9    3    7    1     126.417    127.084     -0.667      0.011      1.147
 O1   C6 #10     O2     6    3    7    0     124.383    124.425     -0.042      0.000      1.155
 C6   O1 #11     C7     3    6    1    0     114.137    108.055      6.082      0.717      0.923
 O1   C7 #12     H5     6    1    5    0     108.068    108.577     -0.509      0.004      0.781
 O1   C7 #12     H6     6    1    5    0     110.573    108.577      1.996      0.067      0.781
 O1   C7 #12     H7     6    1    5    0     110.574    108.577      1.997      0.067      0.781
 H5   C7 #12     H6     5    1    5    0     108.375    108.836     -0.461      0.002      0.516
 H5   C7 #12     H7     5    1    5    0     108.376    108.836     -0.460      0.002      0.516
 H6   C7 #12     H7     5    1    5    0     110.780    108.836      1.944      0.042      0.516
 C9   C8 #14     O5     1    1    6    0     107.915    108.133     -0.218      0.001      0.992
 C9   C8 #14     H8     1    1    5    0     109.685    110.549     -0.864      0.010      0.636
 C9   C8 #14     H9     1    1    5    0     109.685    110.549     -0.864      0.010      0.636
 O5   C8 #14     H8     6    1    5    0     109.709    108.577      1.132      0.022      0.781
 O5   C8 #14     H9     6    1    5    0     109.708    108.577      1.131      0.022      0.781
 H8   C8 #14     H9     5    1    5    0     110.106    108.836      1.270      0.018      0.516
 C8   C9 #15     H10    1    1    5    0     110.597    110.549      0.048      0.000      0.636
 C8   C9 #15     H11    1    1    5    0     110.598    110.549      0.049      0.000      0.636
 C8   C9 #15     H12    1    1    5    0     110.918    110.549      0.369      0.002      0.636
 H10  C9 #15     H11    5    1    5    0     106.876    108.836     -1.960      0.044      0.516
 H10  C9 #15     H12    5    1    5    0     108.870    108.836      0.034      0.000      0.516
 H11  C9 #15     H12    5    1    5    0     108.870    108.836      0.034      0.000      0.516
 C5   O5 #18     C8     3    6    1    0     117.767    108.055      9.712      1.779      0.923

     TOTAL ANGLE STRAIN ENERGY =    11.6914


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     123.931      3.228     -0.004     -0.010      0.300
 C4   N1 #1      C1     2   10    3    0     123.931      3.228      0.007      0.017      0.300
 C1   N1 #1      H1     3   10   28    0     115.770     -4.507     -0.004      0.006      0.137
 H1   N1 #1      C1    28   10    3    0     115.770     -4.507     -0.001      0.001      0.066
 C4   N1 #1      H1     2   10   28    0     120.299      1.746      0.007      0.009      0.300
 H1   N1 #1      C4    28   10    2    0     120.299      1.746     -0.001      0.000      0.100
 N1   C1 #2      N2    10    3   10    0     115.416      0.493     -0.004     -0.005      1.050
 N2   C1 #2      N1    10    3   10    0     115.416      0.493     -0.007     -0.009      1.050
 N1   C1 #2      O4    10    3    7    0     122.088     -5.064     -0.004      0.018      0.353
 O4   C1 #2      N1     7    3   10    0     122.088     -5.064      0.004     -0.036      0.771
 N2   C1 #2      O4    10    3    7    0     122.496     -4.656     -0.007      0.028      0.353
 O4   C1 #2      N2     7    3   10    0     122.496     -4.656      0.004     -0.033      0.771
 C1   N2 #3      C2     3   10    3    0     125.055      4.781     -0.007      0.018     -0.219
 C2   N2 #3      C1     3   10    3    0     125.055      4.781     -0.004      0.011     -0.219
 C1   N2 #3      H2     3   10   28    0     117.329     -2.948     -0.007      0.007      0.137
 H2   N2 #3      C1    28   10    3    0     117.329     -2.948     -0.008      0.004      0.066
 C2   N2 #3      H2     3   10   28    0     117.616     -2.661     -0.004      0.004      0.137
 H2   N2 #3      C2    28   10    3    0     117.616     -2.661     -0.008      0.003      0.066
 N2   C2 #4      C3    10    3    2    1     117.623      5.902     -0.004     -0.037      0.600
 C3   C2 #4      N2     2    3   10    1     117.623      5.902      0.042      0.183      0.298
 N2   C2 #4      O3    10    3    7    0     121.960     -5.192     -0.004      0.019      0.353
 O3   C2 #4      N2     7    3   10    0     121.960     -5.192      0.008     -0.078      0.771
 C3   C2 #4      O3     2    3    7    1     120.417     -2.206      0.042     -0.049      0.214
 O3   C2 #4      C3     7    3    2    1     120.417     -2.206      0.008     -0.034      0.794
 C2   C3 #5      C4     3    2    2    2     115.291      3.994      0.042      0.047      0.112
 C4   C3 #5      C2     2    2    3    2     115.291      3.994      0.009      0.014      0.155
 C2   C3 #5      N3     3    2   40    1     114.765     -1.643      0.042     -0.051      0.300
 N3   C3 #5      C2    40    2    3    1     114.765     -1.643      0.013     -0.016      0.300
 C4   C3 #5      N3     2    2   40    0     129.944      3.114      0.009      0.020      0.289
 N3   C3 #5      C4    40    2    2    0     129.944      3.114      0.013      0.038      0.390
 N1   C4 #6      C3    10    2    2    0     122.684      1.856      0.007      0.010      0.300
 C3   C4 #6      N1     2    2   10    0     122.684      1.856      0.009      0.012      0.300
 N1   C4 #6      H3    10    2    5    0     114.715     -0.144      0.007     -0.001      0.300
 H3   C4 #6      N1     5    2   10    0     114.715     -0.144      0.001      0.000      0.100
 C3   C4 #6      H3     2    2    5    0     122.601      1.597      0.009      0.007      0.207
 H3   C4 #6      C3     5    2    2    0     122.601      1.597      0.001      0.000      0.157
 C3   N3 #7      C5     2   40    3    0     134.179     12.519      0.013      0.118      0.300
 C5   N3 #7      C3     3   40    2    0     134.179     12.519     -0.001     -0.005      0.300
 C3   N3 #7      H4     2   40   28    0     111.511      0.458      0.013      0.005      0.342
 H4   N3 #7      C3    28   40    2    0     111.511      0.458      0.010      0.002      0.156
 C5   N3 #7      H4     3   40   28    0     114.310     -0.498     -0.001      0.000      0.228
 H4   N3 #7      C5    28   40    3    0     114.310     -0.498      0.010     -0.001      0.104
 N3   C5 #8      N4    40    3    9    0     128.842      0.764     -0.001      0.000      0.260
 N4   C5 #8      N3     9    3   40    0     128.842      0.764      0.000      0.000      0.680
 N3   C5 #8      O5    40    3    6    0     112.745     -0.820     -0.001      0.000      0.300
 O5   C5 #8      N3     6    3   40    0     112.745     -0.820      0.008     -0.005      0.300
 N4   C5 #8      O5     9    3    6    0     118.413     -1.065      0.000      0.000      0.300
 O5   C5 #8      N4     6    3    9    0     118.413     -1.065      0.008     -0.006      0.300
 C5   N4 #9      C6     3    9    3    1     119.262      7.774      0.000      0.001      0.300
 C6   N4 #9      C5     3    9    3    1     119.262      7.774     -0.003     -0.017      0.300
 N4   C6 #10     O1     9    3    6    2     109.200     -2.668     -0.003      0.006      0.300
 O1   C6 #10     N4     6    3    9    2     109.200     -2.668      0.004     -0.008      0.300
 N4   C6 #10     O2     9    3    7    2     126.417     -0.667     -0.003      0.001      0.300
 O2   C6 #10     N4     7    3    9    2     126.417     -0.667      0.003     -0.001      0.300
 O1   C6 #10     O2     6    3    7    0     124.383     -0.042      0.004      0.000      0.494
 O2   C6 #10     O1     7    3    6    0     124.383     -0.042      0.003      0.000      0.578
 C6   O1 #11     C7     3    6    1    0     114.137      6.082      0.004      0.015      0.252
 C7   O1 #11     C6     1    6    3    0     114.137      6.082      0.008     -0.019     -0.153
 O1   C7 #12     H5     6    1    5    0     108.068     -0.509      0.008     -0.004      0.436
 H5   C7 #12     O1     5    1    6    0     108.068     -0.509      0.001      0.000      0.013
 O1   C7 #12     H6     6    1    5    0     110.573      1.996      0.008      0.018      0.436
 H6   C7 #12     O1     5    1    6    0     110.573      1.996      0.002      0.000      0.013
 O1   C7 #12     H7     6    1    5    0     110.574      1.997      0.008      0.018      0.436
 H7   C7 #12     O1     5    1    6    0     110.574      1.997      0.002      0.000      0.013
 H5   C7 #12     H6     5    1    5    0     108.375     -0.461      0.001      0.000      0.115
 H6   C7 #12     H5     5    1    5    0     108.375     -0.461      0.002      0.000      0.115
 H5   C7 #12     H7     5    1    5    0     108.376     -0.460      0.001      0.000      0.115
 H7   C7 #12     H5     5    1    5    0     108.376     -0.460      0.002      0.000      0.115
 H6   C7 #12     H7     5    1    5    0     110.780      1.944      0.002      0.001      0.115
 H7   C7 #12     H6     5    1    5    0     110.780      1.944      0.002      0.001      0.115
 C9   C8 #14     O5     1    1    6    0     107.915     -0.218      0.008     -0.001      0.173
 O5   C8 #14     C9     6    1    1    0     107.915     -0.218      0.021     -0.005      0.417
 C9   C8 #14     H8     1    1    5    0     109.685     -0.864      0.008     -0.004      0.227
 H8   C8 #14     C9     5    1    1    0     109.685     -0.864      0.002      0.000      0.070
 C9   C8 #14     H9     1    1    5    0     109.685     -0.864      0.008     -0.004      0.227
 H9   C8 #14     C9     5    1    1    0     109.685     -0.864      0.002      0.000      0.070
 O5   C8 #14     H8     6    1    5    0     109.709      1.132      0.021      0.025      0.436
 H8   C8 #14     O5     5    1    6    0     109.709      1.132      0.002      0.000      0.013
 O5   C8 #14     H9     6    1    5    0     109.708      1.131      0.021      0.025      0.436
 H9   C8 #14     O5     5    1    6    0     109.708      1.131      0.002      0.000      0.013
 H8   C8 #14     H9     5    1    5    0     110.106      1.270      0.002      0.001      0.115
 H9   C8 #14     H8     5    1    5    0     110.106      1.270      0.002      0.001      0.115
 C8   C9 #15     H10    1    1    5    0     110.597      0.048      0.008      0.000      0.227
 H10  C9 #15     C8     5    1    1    0     110.597      0.048      0.002      0.000      0.070
 C8   C9 #15     H11    1    1    5    0     110.598      0.049      0.008      0.000      0.227
 H11  C9 #15     C8     5    1    1    0     110.598      0.049      0.002      0.000      0.070
 C8   C9 #15     H12    1    1    5    0     110.918      0.369      0.008      0.002      0.227
 H12  C9 #15     C8     5    1    1    0     110.918      0.369      0.000      0.000      0.070
 H10  C9 #15     H11    5    1    5    0     106.876     -1.960      0.002     -0.001      0.115
 H11  C9 #15     H10    5    1    5    0     106.876     -1.960      0.002     -0.001      0.115
 H10  C9 #15     H12    5    1    5    0     108.870      0.034      0.002      0.000      0.115
 H12  C9 #15     H10    5    1    5    0     108.870      0.034      0.000      0.000      0.115
 H11  C9 #15     H12    5    1    5    0     108.870      0.034      0.002      0.000      0.115
 H12  C9 #15     H11    5    1    5    0     108.870      0.034      0.000      0.000      0.115
 C5   O5 #18     C8     3    6    1    0     117.767      9.712      0.008      0.048      0.252
 C8   O5 #18     C5     1    6    3    0     117.767      9.712      0.021     -0.077     -0.153

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2460


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H1 #19         3 10  2 28         0.000       0.000     -0.020
 C1   N1   H1   C4 #6          3 10 28  2         0.000       0.000     -0.020
 C4   N1   H1   C1 #2          2 10 28  3         0.000       0.000     -0.020
 N1   C1   N2   O4 #17        10  3 10  7         0.000       0.000      0.113
 N1   C1   O4   N2 #3         10  3  7 10         0.000       0.000      0.113
 N2   C1   O4   N1 #1         10  3  7 10         0.000       0.000      0.113
 C1   N2   C2   H2 #20         3 10  3 28         0.000       0.000     -0.030
 C1   N2   H2   C2 #4          3 10 28  3         0.000       0.000     -0.030
 C2   N2   H2   C1 #2          3 10 28  3         0.000       0.000     -0.030
 N2   C2   C3   O3 #16        10  3  2  7         0.000       0.000      0.116
 N2   C2   O3   C3 #5         10  3  7  2         0.000       0.000      0.116
 C3   C2   O3   N2 #3          2  3  7 10         0.000       0.000      0.116
 C2   C3   C4   N3 #7          3  2  2 40         0.000       0.000      0.020
 C2   C3   N3   C4 #6          3  2 40  2         0.000       0.000      0.020
 C4   C3   N3   C2 #4          2  2 40  3         0.000       0.000      0.020
 N1   C4   C3   H3 #21        10  2  2  5         0.000       0.000      0.020
 N1   C4   H3   C3 #5         10  2  5  2         0.000       0.000      0.020
 C3   C4   H3   N1 #1          2  2  5 10         0.000       0.000      0.020
 C3   N3   C5   H4 #22         2 40  3 28         0.000       0.000     -0.005
 C3   N3   H4   C5 #8          2 40 28  3         0.000       0.000     -0.005
 C5   N3   H4   C3 #5          3 40 28  2         0.000       0.000     -0.005
 N3   C5   N4   O5 #18        40  3  9  6         0.000       0.000      0.130
 N3   C5   O5   N4 #9         40  3  6  9         0.000       0.000      0.130
 N4   C5   O5   N3 #7          9  3  6 40         0.000       0.000      0.130
 N4   C6   O1   O2 #13         9  3  6  7         0.000       0.000      0.130
 N4   C6   O2   O1 #11         9  3  7  6         0.000       0.000      0.130
 O1   C6   O2   N4 #9          6  3  7  9         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       10   3  10   3     0      -0.001     0.000   0.000   6.000   0.000
 N1   C1 #2      N2 #3      H2       10   3  10  28     0     179.999     0.000   0.000   3.495   1.291
 N1   C4 #6      C3 #5      C2       10   2   2   3     0       0.002     0.000   0.000  12.000   0.000
 N1   C4 #6      C3 #5      N3       10   2   2  40     0     179.999     0.000   0.000  12.000   0.000
 C1   N1 #1      C4 #6      C3        3  10   2   2     0      -0.002     0.000   0.000   6.000   0.000
 C1   N1 #1      C4 #6      H3        3  10   2   5     0     180.000     0.000   0.000   6.000   0.000
 C1   N2 #3      C2 #4      C3        3  10   3   2     2       0.001     0.000   0.000   6.000   0.000
 C1   N2 #3      C2 #4      O3        3  10   3   7     0    -179.999     0.000   0.776  -0.585  -0.145
 N2   C1 #2      N1 #1      C4       10   3  10   2     0       0.001     0.000   0.000   6.000   0.000
 N2   C1 #2      N1 #1      H1       10   3  10  28     0    -179.999     0.000   0.000   3.495   1.291
 N2   C2 #4      C3 #5      C4       10   3   2   2     1      -0.002     0.475   0.095   1.583   0.380
 N2   C2 #4      C3 #5      N3       10   3   2  40     1    -179.999     0.000   0.000   2.500   0.000
 C2   N2 #3      C1 #2      O4        3  10   3   7     0    -180.000     0.000   0.776  -0.585  -0.145
 C2   C3 #5      C4 #6      H3        3   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C2   C3 #5      N3 #7      C5        3   2  40   3     2    -179.999     0.000   0.000   3.600   0.000
 C2   C3 #5      N3 #7      H4        3   2  40  28     2      -0.002     0.000   0.000   3.600   0.000
 C3   C2 #4      N2 #3      H2        2   3  10  28     2    -179.999     0.000  -0.287   7.142   0.120
 C3   C4 #6      N1 #1      H1        2   2  10  28     0     179.999     0.000   0.000   6.000   0.000
 C3   N3 #7      C5 #8      N4        2  40   3   9     0     179.999     0.000   0.000   3.900   0.000
 C3   N3 #7      C5 #8      O5        2  40   3   6     0      -0.003     0.000   0.000   3.900   0.000
 C4   N1 #1      C1 #2      O4        2  10   3   7     0     180.000     0.000   0.000   6.000   0.000
 C4   C3 #5      C2 #4      O3        2   2   3   7     1     179.999     0.000   0.362   1.978   0.000
 C4   C3 #5      N3 #7      C5        2   2  40   3     0       0.004     0.000   0.000   3.700   0.000
 C4   C3 #5      N3 #7      H4        2   2  40  28     0    -180.000     0.000   0.000   3.756  -0.530
 N3   C3 #5      C2 #4      O3       40   2   3   7     1       0.002     0.000   0.000   2.500   0.000
 N3   C3 #5      C4 #6      H3       40   2   2   5     0      -0.002     0.000   0.000  12.000   0.000
 N3   C5 #8      N4 #9      C6       40   3   9   3     0      -0.002     0.000   0.000  16.000   0.000
 N3   C5 #8      O5 #18     C8       40   3   6   1     0    -179.999     0.000   0.000   5.500   0.000
 C5   N4 #9      C6 #10     O1        3   9   3   6     1    -180.000     0.000   0.000   1.800   0.000
 C5   N4 #9      C6 #10     O2        3   9   3   7     1       0.001     0.000   0.000   1.800   0.000
 C5   O5 #18     C8 #14     C9        3   6   1   1     0    -180.000     0.000  -0.547   0.000   0.320
 C5   O5 #18     C8 #14     H8        3   6   1   5     0      60.539     0.427   0.572   0.000  -0.304
 C5   O5 #18     C8 #14     H9        3   6   1   5     0     -60.538     0.427   0.572   0.000  -0.304
 N4   C5 #8      N3 #7      H4        9   3  40  28     0       0.003     1.079   1.496   4.369  -0.417
 N4   C5 #8      O5 #18     C8        9   3   6   1     0      -0.001     0.000   0.000   5.500   0.000
 N4   C6 #10     O1 #11     C7        9   3   6   1     2    -180.000     0.000   0.000   5.500   0.000
 C6   N4 #9      C5 #8      O5        3   9   3   6     0     180.000     0.000   0.000  16.000   0.000
 C6   O1 #11     C7 #12     H5        3   6   1   5     0    -179.999     0.000   0.572   0.000  -0.304
 C6   O1 #11     C7 #12     H6        3   6   1   5     0     -61.534     0.422   0.572   0.000  -0.304
 C6   O1 #11     C7 #12     H7        3   6   1   5     0      61.535     0.422   0.572   0.000  -0.304
 C7   O1 #11     C6 #10     O2        1   6   3   7     0      -0.001    -0.253   0.682   7.184  -0.935
 O3   C2 #4      N2 #3      H2        7   3  10  28     0       0.000     0.981   1.435   4.975  -0.454
 O4   C1 #2      N1 #1      H1        7   3  10  28     0      -0.001     0.981   1.435   4.975  -0.454
 O4   C1 #2      N2 #3      H2        7   3  10  28     0       0.001     0.981   1.435   4.975  -0.454
 O5   C5 #8      N3 #7      H4        6   3  40  28     0    -180.000     0.000   0.000   3.900   0.000
 O5   C8 #14     C9 #15     H10       6   1   1   5     0     -59.100     0.295  -0.654   1.072   0.279
 O5   C8 #14     C9 #15     H11       6   1   1   5     0      59.099     0.294  -0.654   1.072   0.279
 O5   C8 #14     C9 #15     H12       6   1   1   5     0     179.999     0.000  -0.654   1.072   0.279
 H1   N1 #1      C4 #6      H3       28  10   2   5     0       0.000     0.000   0.000   6.000   0.000
 H8   C8 #14     C9 #15     H10       5   1   1   5     0      60.377    -0.835   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H11       5   1   1   5     0     178.576     0.000   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H12       5   1   1   5     0     -60.524    -0.838   0.284  -1.386   0.314
 H9   C8 #14     C9 #15     H10       5   1   1   5     0    -178.577     0.000   0.284  -1.386   0.314
 H9   C8 #14     C9 #15     H11       5   1   1   5     0     -60.377    -0.835   0.284  -1.386   0.314
 H9   C8 #14     C9 #15     H12       5   1   1   5     0      60.523    -0.838   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.1819


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -181.293    28.129    56.465   -28.336  -209.186    -0.236

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.734    2.689    4.158   -1.468  -29.679  3.938  0.070 
 C3 #5      C1 #2       2.856    2.465    3.836   -1.372    6.766  4.095  0.067 
 C4 #6      N2 #3       2.716    3.787    5.586   -1.800    1.809  4.055  0.068 
 N3 #7      N1 #1       3.702   -0.064    0.135   -0.199   19.676  3.890  0.072 
 N3 #7      C1 #2       4.231   -0.060    0.028   -0.087  -29.440  3.938  0.070 
 N3 #7      N2 #3       3.672   -0.061    0.150   -0.210   18.035  3.890  0.072 
 C5 #8      N1 #1       4.558   -0.043    0.010   -0.053  -25.246  3.938  0.070 
 C5 #8      C2 #4       3.788   -0.060    0.128   -0.188   25.963  3.984  0.068 
 C5 #8      C4 #6       3.199    0.586    1.250   -0.664   -2.043  4.095  0.067 
 N4 #9      C3 #5       3.723   -0.046    0.172   -0.217   -4.992  4.015  0.066 
 N4 #9      C4 #6       4.486   -0.048    0.016   -0.064    1.984  4.015  0.066 
 C6 #10     C3 #5       4.191   -0.065    0.050   -0.115    8.340  4.095  0.067 
 C6 #10     N3 #7       2.817    1.938    3.153   -1.215  -44.482  3.938  0.070 
 O1 #11     N3 #7       4.154   -0.053    0.018   -0.072   18.681  3.742  0.071 
 O1 #11     C5 #8       3.428   -0.020    0.242   -0.262  -20.015  3.799  0.067 
 C7 #12     N4 #9       3.522   -0.032    0.223   -0.255  -12.906  3.867  0.069 
 O2 #13     C2 #4       4.201   -0.049    0.016   -0.065  -27.413  3.776  0.066 
 O2 #13     C3 #5       3.849   -0.060    0.076   -0.136   -5.553  3.916  0.061 
 O2 #13     N3 #7       2.620    2.289    3.627   -1.338   38.987  3.717  0.070 
 O2 #13     C5 #8       2.722    1.667    2.755   -1.089  -33.284  3.776  0.066 
 O2 #13     C7 #12      2.650    2.104    3.352   -1.248  -14.724  3.747  0.067 
 C8 #14     C3 #5       4.311   -0.060    0.032   -0.092    2.439  4.075  0.067 
 C8 #14     C4 #6       4.261   -0.062    0.037   -0.099   -0.884  4.075  0.067 
 C8 #14     N3 #7       3.605   -0.043    0.196   -0.239  -10.493  3.914  0.070 
 C8 #14     N4 #9       2.650    3.061    4.646   -1.586  -17.069  3.867  0.069 
 C8 #14     C6 #10      4.010   -0.067    0.058   -0.125   21.324  3.961  0.068 
 C9 #15     C4 #6       4.525   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C9 #15     C5 #8       3.670   -0.046    0.177   -0.223    0.000  3.961  0.068 
 C9 #15     N4 #9       4.143   -0.060    0.028   -0.088    0.000  3.867  0.069 
 O3 #16     N1 #1       3.964   -0.061    0.030   -0.092   25.416  3.717  0.070 
 O3 #16     C1 #2       3.534   -0.051    0.151   -0.202  -27.332  3.776  0.066 
 O3 #16     C4 #6       3.534   -0.019    0.219   -0.238    1.624  3.916  0.061 
 O3 #16     N3 #7       2.718    1.497    2.555   -1.058   28.205  3.717  0.070 
 O3 #16     C5 #8       4.055   -0.056    0.026   -0.082  -29.969  3.776  0.066 
 O3 #16     O2 #13      3.620   -0.073    0.048   -0.121   29.396  3.493  0.076 
 O4 #17     C2 #4       3.534   -0.051    0.151   -0.202  -24.381  3.776  0.066 
 O4 #17     C3 #5       4.081   -0.057    0.036   -0.093   -5.242  3.916  0.061 
 O4 #17     C4 #6       3.530   -0.017    0.222   -0.240    1.626  3.916  0.061 
 O5 #18     N1 #1       4.253   -0.048    0.013   -0.061   17.888  3.742  0.071 
 O5 #18     C2 #4       4.352   -0.044    0.011   -0.055  -19.970  3.799  0.067 
 O5 #18     C3 #5       2.872    1.378    2.340   -0.962   -4.193  3.936  0.063 
 O5 #18     C4 #6       2.925    1.099    1.955   -0.856    1.968  3.936  0.063 
 O5 #18     C6 #10      3.532   -0.048    0.168   -0.216  -27.836  3.799  0.067 
 O5 #18     O2 #13      4.083   -0.047    0.011   -0.058   19.693  3.526  0.076 
 H1 #19     C3 #5       3.288   -0.030    0.049   -0.078    3.159  3.403  0.031 
 H1 #19     O4 #17      2.460   -0.019    0.017   -0.036  -20.924  2.443  0.019 
 H2 #20     C3 #5       3.374   -0.031    0.035   -0.066    3.079  3.403  0.031 
 H2 #20     O3 #16      2.487   -0.019    0.015   -0.034  -20.701  2.443  0.019 
 H2 #20     O4 #17      2.487   -0.019    0.015   -0.034  -20.704  2.443  0.019 
 H3 #21     C1 #2       3.341   -0.016    0.079   -0.095    7.603  3.633  0.027 
 H3 #21     N2 #3       3.793   -0.026    0.013   -0.039   -6.351  3.563  0.030 
 H3 #21     C2 #4       3.434   -0.023    0.056   -0.079    6.600  3.633  0.027 
 H3 #21     N3 #7       2.817    0.215    0.488   -0.273   -7.166  3.563  0.030 
 H3 #21     C5 #8       3.070    0.051    0.215   -0.164   10.378  3.633  0.027 
 H3 #21     C8 #14      3.494   -0.027    0.041   -0.068    3.935  3.599  0.028 
 H3 #21     C9 #15      3.526   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H3 #21     O5 #18      2.346    1.146    1.818   -0.672   -8.941  3.325  0.035 
 H3 #21     H1 #19      2.336    0.050    0.185   -0.135    5.792  2.792  0.021 
 H4 #22     C2 #4       2.427    0.650    1.127   -0.477   24.754  3.299  0.033 
 H4 #22     C4 #6       3.288   -0.030    0.048   -0.078   -1.224  3.403  0.031 
 H4 #22     N4 #9       2.603   -0.017    0.014   -0.032  -24.824  2.561  0.018 
 H4 #22     C6 #10      2.481    0.491    0.905   -0.414   48.853  3.299  0.033 
 H4 #22     O2 #13      1.873    0.219    0.432   -0.213  -39.369  2.443  0.019 
 H4 #22     O3 #16      2.210   -0.007    0.067   -0.073  -33.507  2.443  0.019 
 H5 #23     C6 #10      3.253   -0.004    0.109   -0.113    0.000  3.633  0.027 
 H6 #24     C6 #10      2.641    0.631    1.063   -0.431    0.000  3.633  0.027 
 H6 #24     O2 #13      2.650    0.181    0.470   -0.289    0.000  3.280  0.036 
 H7 #25     C6 #10      2.641    0.631    1.063   -0.431    0.000  3.633  0.027 
 H7 #25     O2 #13      2.650    0.181    0.470   -0.289    0.000  3.280  0.036 
 H8 #26     C5 #8       2.695    0.493    0.873   -0.380    0.000  3.633  0.027 
 H8 #26     N4 #9       2.630    0.454    0.843   -0.389    0.000  3.489  0.031 
 H8 #26     C6 #10      3.898   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H9 #27     C5 #8       2.695    0.494    0.873   -0.380    0.000  3.633  0.027 
 H9 #27     N4 #9       2.630    0.454    0.843   -0.389    0.000  3.489  0.031 
 H9 #27     C6 #10      3.898   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H10 #28    O5 #18      2.642    0.236    0.550   -0.314    0.000  3.325  0.035 
 H10 #28    H8 #26      2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H10 #28    H9 #27      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #29    O5 #18      2.642    0.236    0.550   -0.314    0.000  3.325  0.035 
 H11 #29    H8 #26      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #29    H9 #27      2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H12 #30    O5 #18      3.351   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H12 #30    H8 #26      2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 H12 #30    H9 #27      2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SACXAV

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           8           9
  EXOCYCLIC MULT BOND           7           3
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    N1 #2        38    N2 #3        38    N3 #4        66
 N4 #5        39    C1 #6        37    C2 #7        63    C3 #8        64
 C4 #9        37    C5 #10       63    C6 #11        1    C7 #12        1
 C8 #13        1    C9 #14        1    C10 #15       1    C11 #16       1
 C12 #17       1    H1 #18        5    H2 #19        5    H3 #20       23
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 H16 #33       5    H17 #34       5    H18 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      N1 #2       NPYD   N2 #3       NPYD   N3 #4       N5B 
 N4 #5       NPYL   C1 #6       CB     C2 #7       C5A    C3 #8       C5B 
 C4 #9       CB     C5 #10      C5A    C6 #11      CR     C7 #12      CR  
 C8 #13      CR     C9 #14      CR     C10 #15     CR     C11 #16     CR  
 C12 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HPYL
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 H16 #33     HC     H17 #34     HC     H18 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.332    N1 #2     -0.620    N2 #3     -0.567    N3 #4     -0.565
 N4 #5      0.033    C1 #6      0.470    C2 #7      0.105    C3 #8      0.227
 C4 #9      0.411    C5 #10     0.037    C6 #11     0.230    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.150    H2 #19     0.150    H3 #20     0.270
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.000    H17 #34    0.000    H18 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 N4 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.000    H17 #34    0.000    H18 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.28467
 
 Bond Stretching          1.64344
 Angle Bending            3.19346
 Out-of-Plane Bending     0.00202
 Stretch-Bend             0.20166
 Bond Torsion
     Rotatable Bonds    -10.22431
     Ring Bonds           0.00547
     Total Torsion      -10.21884
 Nonbonded
     vdW Repulsion       47.83866
     vdW Attraction     -27.68897
     Net vdW             20.14969
 Electrostatic            0.31324
 
     RMS gradient =  1.25E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C4 #9         15   37     0      1.768    1.765    0.003     0.002     3.565
 S1 #1      C6 #11        15    1     0      1.823    1.805    0.018     0.067     2.893
 N1 #2      C1 #6         38   37     0      1.349    1.333    0.016     0.099     5.737
 N1 #2      C4 #9         38   37     0      1.359    1.333    0.026     0.264     5.737
 N2 #3      C1 #6         38   37     0      1.347    1.333    0.014     0.080     5.737
 N2 #3      C2 #7         38   63     0      1.341    1.330    0.011     0.058     7.299
 N3 #4      C3 #8         66   64     0      1.383    1.369    0.014     0.061     4.456
 N3 #4      C5 #10        66   63     0      1.316    1.313    0.003     0.005     8.326
 N4 #5      C2 #7         39   63     0      1.365    1.364    0.001     0.000     6.301
 N4 #5      C5 #10        39   63     0      1.367    1.364    0.003     0.004     6.301
 N4 #5      H3 #20        39   23     0      1.009    1.012   -0.003     0.006     7.112
 C1 #6      H1 #18        37    5     0      1.087    1.084    0.003     0.002     5.306
 C2 #7      C3 #8         63   64     0      1.386    1.377    0.009     0.042     7.118
 C3 #8      C4 #9         64   37     0      1.399    1.379    0.020     0.174     6.161
 C5 #10     H2 #19        63    5     0      1.082    1.080    0.002     0.002     5.531
 C6 #11     C7 #12         1    1     0      1.529    1.508    0.021     0.124     4.258
 C6 #11     H4 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #11     H5 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #12     C8 #13         1    1     0      1.531    1.508    0.023     0.158     4.258
 C7 #12     H6 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #12     H7 #24         1    5     0      1.097    1.093    0.004     0.006     4.766
 C8 #13     C9 #14         1    1     0      1.530    1.508    0.022     0.137     4.258
 C8 #13     H8 #25         1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #13     H9 #26         1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #14     C10 #15        1    1     0      1.530    1.508    0.022     0.136     4.258
 C9 #14     H10 #27        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #14     H11 #28        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    C11 #16        1    1     0      1.528    1.508    0.020     0.124     4.258
 C10 #15    H12 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H13 #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #16    C12 #17        1    1     0      1.520    1.508    0.012     0.046     4.258
 C11 #16    H14 #31        1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #16    H15 #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #17    H16 #33        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #17    H17 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #17    H18 #35        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.6434


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   S1 #1      C6    37   15    1    0     101.005     97.111      3.894      0.465      1.439
 C1   N1 #2      C4    37   38   37    0     117.977    115.406      2.571      0.154      1.085
 C1   N2 #3      C2    37   38   63    0     110.881    110.181      0.700      0.013      1.230
 C3   N3 #4      C5    64   66   63    0     105.243    103.779      1.464      0.056      1.206
 C2   N4 #5      C5    63   39   63    0     107.538    109.599     -2.061      0.109      1.152
 C2   N4 #5      H3    63   39   23    0     125.343    127.770     -2.427      0.072      0.551
 C5   N4 #5      H3    63   39   23    0     127.119    127.770     -0.651      0.005      0.551
 N1   C1 #6      N2    38   37   38    0     128.183    128.938     -0.755      0.009      0.725
 N1   C1 #6      H1    38   37    5    0     115.854    115.588      0.266      0.001      0.693
 N2   C1 #6      H1    38   37    5    0     115.963    115.588      0.375      0.002      0.693
 N2   C2 #7      N4    38   63   39    0     126.623    124.814      1.809      0.072      1.022
 N2   C2 #7      C3    38   63   64    0     127.974    126.513      1.461      0.042      0.910
 N4   C2 #7      C3    39   63   64    0     105.403    107.255     -1.852      0.062      0.813
 N3   C3 #8      C2    66   64   63    0     110.010    111.621     -1.611      0.060      1.038
 N3   C3 #8      C4    66   64   37    0     134.415    130.337      4.078      0.299      0.845
 C2   C3 #8      C4    63   64   37    0     115.575    117.966     -2.391      0.115      0.906
 S1   C4 #9      N1    15   37   38    0     120.746    119.421      1.325      0.039      1.027
 S1   C4 #9      C3    15   37   64    0     119.837    117.125      2.712      0.154      0.976
 N1   C4 #9      C3    38   37   64    0     119.409    116.605      2.804      0.181      1.070
 N3   C5 #10     N4    66   63   39    0     111.805    110.865      0.940      0.019      1.012
 N3   C5 #10     H2    66   63    5    0     125.767    125.134      0.633      0.006      0.643
 N4   C5 #10     H2    39   63    5    0     122.427    121.127      1.300      0.023      0.617
 S1   C6 #11     C7    15    1    1    0     111.774    107.397      4.377      0.303      0.743
 S1   C6 #11     H4    15    1    5    0     110.429    109.609      0.820      0.008      0.576
 S1   C6 #11     H5    15    1    5    0     106.848    109.609     -2.761      0.098      0.576
 C7   C6 #11     H4     1    1    5    0     111.493    110.549      0.944      0.012      0.636
 C7   C6 #11     H5     1    1    5    0     109.324    110.549     -1.225      0.021      0.636
 H4   C6 #11     H5     5    1    5    0     106.731    108.836     -2.105      0.051      0.516
 C6   C7 #12     C8     1    1    1    0     110.874    109.608      1.266      0.030      0.851
 C6   C7 #12     H6     1    1    5    0     110.611    110.549      0.062      0.000      0.636
 C6   C7 #12     H7     1    1    5    0     109.939    110.549     -0.610      0.005      0.636
 C8   C7 #12     H6     1    1    5    0     108.911    110.549     -1.638      0.038      0.636
 C8   C7 #12     H7     1    1    5    0     109.142    110.549     -1.407      0.028      0.636
 H6   C7 #12     H7     5    1    5    0     107.278    108.836     -1.558      0.028      0.516
 C7   C8 #13     C9     1    1    1    0     111.337    109.608      1.729      0.055      0.851
 C7   C8 #13     H8     1    1    5    0     109.581    110.549     -0.968      0.013      0.636
 C7   C8 #13     H9     1    1    5    0     109.526    110.549     -1.023      0.015      0.636
 C9   C8 #13     H8     1    1    5    0     109.572    110.549     -0.977      0.013      0.636
 C9   C8 #13     H9     1    1    5    0     109.558    110.549     -0.991      0.014      0.636
 H8   C8 #13     H9     5    1    5    0     107.174    108.836     -1.662      0.032      0.516
 C8   C9 #14     C10    1    1    1    0     111.328    109.608      1.720      0.055      0.851
 C8   C9 #14     H10    1    1    5    0     109.566    110.549     -0.983      0.014      0.636
 C8   C9 #14     H11    1    1    5    0     109.567    110.549     -0.982      0.014      0.636
 C10  C9 #14     H10    1    1    5    0     109.573    110.549     -0.976      0.013      0.636
 C10  C9 #14     H11    1    1    5    0     109.563    110.549     -0.986      0.014      0.636
 H10  C9 #14     H11    5    1    5    0     107.150    108.836     -1.686      0.033      0.516
 C9   C10 #15    C11    1    1    1    0     111.326    109.608      1.718      0.054      0.851
 C9   C10 #15    H12    1    1    5    0     109.577    110.549     -0.972      0.013      0.636
 C9   C10 #15    H13    1    1    5    0     109.579    110.549     -0.970      0.013      0.636
 C11  C10 #15    H12    1    1    5    0     109.569    110.549     -0.980      0.013      0.636
 C11  C10 #15    H13    1    1    5    0     109.566    110.549     -0.983      0.014      0.636
 H12  C10 #15    H13    5    1    5    0     107.129    108.836     -1.707      0.033      0.516
 C10  C11 #16    C12    1    1    1    0     111.495    109.608      1.887      0.066      0.851
 C10  C11 #16    H14    1    1    5    0     109.864    110.549     -0.685      0.007      0.636
 C10  C11 #16    H15    1    1    5    0     109.866    110.549     -0.683      0.007      0.636
 C12  C11 #16    H14    1    1    5    0     109.146    110.549     -1.403      0.028      0.636
 C12  C11 #16    H15    1    1    5    0     109.147    110.549     -1.402      0.028      0.636
 H14  C11 #16    H15    5    1    5    0     107.222    108.836     -1.614      0.030      0.516
 C11  C12 #17    H16    1    1    5    0     110.261    110.549     -0.288      0.001      0.636
 C11  C12 #17    H17    1    1    5    0     111.001    110.549      0.452      0.003      0.636
 C11  C12 #17    H18    1    1    5    0     111.000    110.549      0.451      0.003      0.636
 H16  C12 #17    H17    5    1    5    0     108.081    108.836     -0.755      0.006      0.516
 H16  C12 #17    H18    5    1    5    0     108.081    108.836     -0.755      0.006      0.516
 H17  C12 #17    H18    5    1    5    0     108.311    108.836     -0.525      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.1935


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   S1 #1      C6    37   15    1    0     101.005      3.894      0.003      0.006      0.229
 C6   S1 #1      C4     1   15   37    0     101.005      3.894      0.018      0.009      0.048
 C1   N1 #2      C4    37   38   37    0     117.977      2.571      0.016     -0.035     -0.342
 C4   N1 #2      C1    37   38   37    0     117.977      2.571      0.026     -0.057     -0.342
 C1   N2 #3      C2    37   38   63    0     110.881      0.700      0.014      0.007      0.300
 C2   N2 #3      C1    63   38   37    0     110.881      0.700      0.011      0.006      0.300
 C3   N3 #4      C5    64   66   63    0     105.243      1.464      0.014     -0.009     -0.173
 C5   N3 #4      C3    63   66   64    0     105.243      1.464      0.003      0.002      0.213
 C2   N4 #5      C5    63   39   63    0     107.538     -2.061      0.001     -0.001      0.469
 C5   N4 #5      C2    63   39   63    0     107.538     -2.061      0.003     -0.008      0.469
 C2   N4 #5      H3    63   39   23    0     125.343     -2.427      0.001     -0.001      0.422
 H3   N4 #5      C2    23   39   63    0     125.343     -2.427     -0.003     -0.003     -0.131
 C5   N4 #5      H3    63   39   23    0     127.119     -0.651      0.003     -0.002      0.422
 H3   N4 #5      C5    23   39   63    0     127.119     -0.651     -0.003     -0.001     -0.131
 N1   C1 #6      N2    38   37   38    0     128.183     -0.755      0.016      0.015     -0.516
 N2   C1 #6      N1    38   37   38    0     128.183     -0.755      0.014      0.014     -0.516
 N1   C1 #6      H1    38   37    5    0     115.854      0.266      0.016      0.004      0.389
 H1   C1 #6      N1     5   37   38    0     115.854      0.266      0.003      0.000      0.267
 N2   C1 #6      H1    38   37    5    0     115.963      0.375      0.014      0.005      0.389
 H1   C1 #6      N2     5   37   38    0     115.963      0.375      0.003      0.001      0.267
 N2   C2 #7      N4    38   63   39    0     126.623      1.809      0.011      0.015      0.300
 N4   C2 #7      N2    39   63   38    0     126.623      1.809      0.001      0.001      0.300
 N2   C2 #7      C3    38   63   64    0     127.974      1.461      0.011      0.012      0.300
 C3   C2 #7      N2    64   63   38    0     127.974      1.461      0.009      0.010      0.300
 N4   C2 #7      C3    39   63   64    0     105.403     -1.852      0.001     -0.001      0.422
 C3   C2 #7      N4    64   63   39    0     105.403     -1.852      0.009     -0.017      0.409
 N3   C3 #8      C2    66   64   63    0     110.010     -1.611      0.014     -0.004      0.078
 C2   C3 #8      N3    63   64   66    0     110.010     -1.611      0.009     -0.006      0.171
 N3   C3 #8      C4    66   64   37    0     134.415      4.078      0.014      0.043      0.300
 C4   C3 #8      N3    37   64   66    0     134.415      4.078      0.020      0.062      0.300
 C2   C3 #8      C4    63   64   37    0     115.575     -2.391      0.009     -0.016      0.299
 C4   C3 #8      C2    37   64   63    0     115.575     -2.391      0.020     -0.007      0.059
 S1   C4 #9      N1    15   37   38    0     120.746      1.325      0.003      0.004      0.500
 N1   C4 #9      S1    38   37   15    0     120.746      1.325      0.026      0.026      0.300
 S1   C4 #9      C3    15   37   64    0     119.837      2.712      0.003      0.009      0.500
 C3   C4 #9      S1    64   37   15    0     119.837      2.712      0.020      0.041      0.300
 N1   C4 #9      C3    38   37   64    0     119.409      2.804      0.026      0.055      0.300
 C3   C4 #9      N1    64   37   38    0     119.409      2.804      0.020      0.043      0.300
 N3   C5 #10     N4    66   63   39    0     111.805      0.940      0.003      0.003      0.525
 N4   C5 #10     N3    39   63   66    0     111.805      0.940      0.003      0.003      0.436
 N3   C5 #10     H2    66   63    5    0     125.767      0.633      0.003      0.002      0.464
 H2   C5 #10     N3     5   63   66    0     125.767      0.633      0.002      0.000      0.110
 N4   C5 #10     H2    39   63    5    0     122.427      1.300      0.003      0.007      0.654
 H2   C5 #10     N4     5   63   39    0     122.427      1.300      0.002      0.000      0.009
 S1   C6 #11     C7    15    1    1    0     111.774      4.377      0.018      0.044      0.217
 C7   C6 #11     S1     1    1   15    0     111.774      4.377      0.021      0.031      0.139
 S1   C6 #11     H4    15    1    5    0     110.429      0.820      0.018      0.010      0.255
 H4   C6 #11     S1     5    1   15    0     110.429      0.820      0.002      0.000      0.018
 S1   C6 #11     H5    15    1    5    0     106.848     -2.761      0.018     -0.032      0.255
 H5   C6 #11     S1     5    1   15    0     106.848     -2.761      0.003      0.000      0.018
 C7   C6 #11     H4     1    1    5    0     111.493      0.944      0.021      0.011      0.227
 H4   C6 #11     C7     5    1    1    0     111.493      0.944      0.002      0.000      0.070
 C7   C6 #11     H5     1    1    5    0     109.324     -1.225      0.021     -0.014      0.227
 H5   C6 #11     C7     5    1    1    0     109.324     -1.225      0.003     -0.001      0.070
 H4   C6 #11     H5     5    1    5    0     106.731     -2.105      0.002     -0.001      0.115
 H5   C6 #11     H4     5    1    5    0     106.731     -2.105      0.003     -0.002      0.115
 C6   C7 #12     C8     1    1    1    0     110.874      1.266      0.021      0.013      0.206
 C8   C7 #12     C6     1    1    1    0     110.874      1.266      0.023      0.015      0.206
 C6   C7 #12     H6     1    1    5    0     110.611      0.062      0.021      0.001      0.227
 H6   C7 #12     C6     5    1    1    0     110.611      0.062      0.003      0.000      0.070
 C6   C7 #12     H7     1    1    5    0     109.939     -0.610      0.021     -0.007      0.227
 H7   C7 #12     C6     5    1    1    0     109.939     -0.610      0.004      0.000      0.070
 C8   C7 #12     H6     1    1    5    0     108.911     -1.638      0.023     -0.022      0.227
 H6   C7 #12     C8     5    1    1    0     108.911     -1.638      0.003     -0.001      0.070
 C8   C7 #12     H7     1    1    5    0     109.142     -1.407      0.023     -0.019      0.227
 H7   C7 #12     C8     5    1    1    0     109.142     -1.407      0.004     -0.001      0.070
 H6   C7 #12     H7     5    1    5    0     107.278     -1.558      0.003     -0.002      0.115
 H7   C7 #12     H6     5    1    5    0     107.278     -1.558      0.004     -0.002      0.115
 C7   C8 #13     C9     1    1    1    0     111.337      1.729      0.023      0.021      0.206
 C9   C8 #13     C7     1    1    1    0     111.337      1.729      0.022      0.019      0.206
 C7   C8 #13     H8     1    1    5    0     109.581     -0.968      0.023     -0.013      0.227
 H8   C8 #13     C7     5    1    1    0     109.581     -0.968      0.004     -0.001      0.070
 C7   C8 #13     H9     1    1    5    0     109.526     -1.023      0.023     -0.014      0.227
 H9   C8 #13     C7     5    1    1    0     109.526     -1.023      0.004     -0.001      0.070
 C9   C8 #13     H8     1    1    5    0     109.572     -0.977      0.022     -0.012      0.227
 H8   C8 #13     C9     5    1    1    0     109.572     -0.977      0.004     -0.001      0.070
 C9   C8 #13     H9     1    1    5    0     109.558     -0.991      0.022     -0.012      0.227
 H9   C8 #13     C9     5    1    1    0     109.558     -0.991      0.004     -0.001      0.070
 H8   C8 #13     H9     5    1    5    0     107.174     -1.662      0.004     -0.002      0.115
 H9   C8 #13     H8     5    1    5    0     107.174     -1.662      0.004     -0.002      0.115
 C8   C9 #14     C10    1    1    1    0     111.328      1.720      0.022      0.019      0.206
 C10  C9 #14     C8     1    1    1    0     111.328      1.720      0.022      0.019      0.206
 C8   C9 #14     H10    1    1    5    0     109.566     -0.983      0.022     -0.012      0.227
 H10  C9 #14     C8     5    1    1    0     109.566     -0.983      0.004     -0.001      0.070
 C8   C9 #14     H11    1    1    5    0     109.567     -0.982      0.022     -0.012      0.227
 H11  C9 #14     C8     5    1    1    0     109.567     -0.982      0.004     -0.001      0.070
 C10  C9 #14     H10    1    1    5    0     109.573     -0.976      0.022     -0.012      0.227
 H10  C9 #14     C10    5    1    1    0     109.573     -0.976      0.004     -0.001      0.070
 C10  C9 #14     H11    1    1    5    0     109.563     -0.986      0.022     -0.012      0.227
 H11  C9 #14     C10    5    1    1    0     109.563     -0.986      0.004     -0.001      0.070
 H10  C9 #14     H11    5    1    5    0     107.150     -1.686      0.004     -0.002      0.115
 H11  C9 #14     H10    5    1    5    0     107.150     -1.686      0.004     -0.002      0.115
 C9   C10 #15    C11    1    1    1    0     111.326      1.718      0.022      0.019      0.206
 C11  C10 #15    C9     1    1    1    0     111.326      1.718      0.020      0.018      0.206
 C9   C10 #15    H12    1    1    5    0     109.577     -0.972      0.022     -0.012      0.227
 H12  C10 #15    C9     5    1    1    0     109.577     -0.972      0.004     -0.001      0.070
 C9   C10 #15    H13    1    1    5    0     109.579     -0.970      0.022     -0.012      0.227
 H13  C10 #15    C9     5    1    1    0     109.579     -0.970      0.004     -0.001      0.070
 C11  C10 #15    H12    1    1    5    0     109.569     -0.980      0.020     -0.011      0.227
 H12  C10 #15    C11    5    1    1    0     109.569     -0.980      0.004     -0.001      0.070
 C11  C10 #15    H13    1    1    5    0     109.566     -0.983      0.020     -0.011      0.227
 H13  C10 #15    C11    5    1    1    0     109.566     -0.983      0.004     -0.001      0.070
 H12  C10 #15    H13    5    1    5    0     107.129     -1.707      0.004     -0.002      0.115
 H13  C10 #15    H12    5    1    5    0     107.129     -1.707      0.004     -0.002      0.115
 C10  C11 #16    C12    1    1    1    0     111.495      1.887      0.020      0.020      0.206
 C12  C11 #16    C10    1    1    1    0     111.495      1.887      0.012      0.012      0.206
 C10  C11 #16    H14    1    1    5    0     109.864     -0.685      0.020     -0.008      0.227
 H14  C11 #16    C10    5    1    1    0     109.864     -0.685      0.003      0.000      0.070
 C10  C11 #16    H15    1    1    5    0     109.866     -0.683      0.020     -0.008      0.227
 H15  C11 #16    C10    5    1    1    0     109.866     -0.683      0.003      0.000      0.070
 C12  C11 #16    H14    1    1    5    0     109.146     -1.403      0.012     -0.010      0.227
 H14  C11 #16    C12    5    1    1    0     109.146     -1.403      0.003     -0.001      0.070
 C12  C11 #16    H15    1    1    5    0     109.147     -1.402      0.012     -0.010      0.227
 H15  C11 #16    C12    5    1    1    0     109.147     -1.402      0.003     -0.001      0.070
 H14  C11 #16    H15    5    1    5    0     107.222     -1.614      0.003     -0.002      0.115
 H15  C11 #16    H14    5    1    5    0     107.222     -1.614      0.003     -0.001      0.115
 C11  C12 #17    H16    1    1    5    0     110.261     -0.288      0.012     -0.002      0.227
 H16  C12 #17    C11    5    1    1    0     110.261     -0.288      0.001      0.000      0.070
 C11  C12 #17    H17    1    1    5    0     111.001      0.452      0.012      0.003      0.227
 H17  C12 #17    C11    5    1    1    0     111.001      0.452      0.002      0.000      0.070
 C11  C12 #17    H18    1    1    5    0     111.000      0.451      0.012      0.003      0.227
 H18  C12 #17    C11    5    1    1    0     111.000      0.451      0.002      0.000      0.070
 H16  C12 #17    H17    5    1    5    0     108.081     -0.755      0.001      0.000      0.115
 H17  C12 #17    H16    5    1    5    0     108.081     -0.755      0.002      0.000      0.115
 H16  C12 #17    H18    5    1    5    0     108.081     -0.755      0.001      0.000      0.115
 H18  C12 #17    H16    5    1    5    0     108.081     -0.755      0.002      0.000      0.115
 H17  C12 #17    H18    5    1    5    0     108.311     -0.525      0.002      0.000      0.115
 H18  C12 #17    H17    5    1    5    0     108.311     -0.525      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2017


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N4   C5   H3 #20        63 39 63 23        -0.061       0.000     -0.014
 C2   N4   H3   C5 #10        63 39 23 63         0.071       0.000     -0.014
 C5   N4   H3   C2 #7         63 39 23 63        -0.073       0.000     -0.014
 N1   C1   N2   H1 #18        38 37 38  5         0.000       0.000      0.084
 N1   C1   H1   N2 #3         38 37  5 38         0.000       0.000      0.084
 N2   C1   H1   N1 #2         38 37  5 38         0.000       0.000      0.084
 N2   C2   N4   C3 #8         38 63 39 64         0.060       0.000      0.050
 N2   C2   C3   N4 #5         38 63 64 39        -0.062       0.000      0.050
 N4   C2   C3   N2 #3         39 63 64 38         0.000       0.000      0.050
 N3   C3   C2   C4 #9         66 64 63 37         0.149       0.000      0.040
 N3   C3   C4   C2 #7         66 64 37 63        -0.196       0.000      0.040
 C2   C3   C4   N3 #4         63 64 37 66         0.155       0.000      0.040
 S1   C4   N1   C3 #8         15 37 38 64         0.925       0.001      0.035
 S1   C4   C3   N1 #2         15 37 64 38        -0.916       0.001      0.035
 N1   C4   C3   S1 #1         38 37 64 15         0.912       0.001      0.035
 N3   C5   N4   H2 #19        66 63 39  5         0.000       0.000      0.068
 N3   C5   H2   N4 #5         66 63  5 39         0.000       0.000      0.068
 N4   C5   H2   N3 #4         39 63  5 66         0.000       0.000      0.068

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0020


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C4 #9      N1 #2      C1       15  37  38  37     0    -179.184     0.001   0.000   7.000   0.000
 S1   C4 #9      C3 #8      N3       15  37  64  66     0      -0.956     0.002   0.000   7.000   0.000
 S1   C4 #9      C3 #8      C2       15  37  64  63     0     179.261     0.001   0.000   7.000   0.000
 S1   C6 #11     C7 #12     C8       15   1   1   1     0    -178.214     0.001  -0.714   0.698   0.000
 S1   C6 #11     C7 #12     H6       15   1   1   5     0      60.854     0.358   1.142  -0.644   0.367
 S1   C6 #11     C7 #12     H7       15   1   1   5     0     -57.440     0.422   1.142  -0.644   0.367
 N1   C1 #6      N2 #3      C2       38  37  38  63     0       0.234     0.000   0.000   7.000   0.000
 N1   C4 #9      S1 #1      C6       38  37  15   1     0     -27.023     0.268   0.000   1.300   0.000
 N1   C4 #9      C3 #8      N3       38  37  64  66     0    -179.904     0.000   0.000   7.000   0.000
 N1   C4 #9      C3 #8      C2       38  37  64  63     0       0.313     0.000   0.000   7.000   0.000
 N2   C1 #6      N1 #2      C4       38  37  38  37     0      -0.048     0.000   0.000   7.000   0.000
 N2   C2 #7      N4 #5      C5       38  63  39  63     0    -179.991     0.000   0.000   4.000   0.000
 N2   C2 #7      N4 #5      H3       38  63  39  23     0      -0.065     0.000   0.000   4.000   0.000
 N2   C2 #7      C3 #8      N3       38  63  64  66     0    -179.949     0.000   0.000   7.000   0.000
 N2   C2 #7      C3 #8      C4       38  63  64  37     0      -0.114     0.000   0.000   7.000   0.000
 N3   C3 #8      C2 #7      N4       66  64  63  39     0       0.115     0.000   0.000   7.000   0.000
 N3   C5 #10     N4 #5      C2       66  63  39  63     0      -0.029     0.000   0.000   4.000   0.000
 N3   C5 #10     N4 #5      H3       66  63  39  23     0    -179.952     0.000   0.000   4.000   0.000
 N4   C2 #7      N2 #3      C1       39  63  38  37     0     179.780     0.000   0.000   7.000   0.000
 N4   C2 #7      C3 #8      C4       39  63  64  37     0     179.950     0.000   0.000   7.000   0.000
 N4   C5 #10     N3 #4      C3       39  63  66  64     0       0.098     0.000   0.000   7.000   0.000
 C1   N1 #2      C4 #9      C3       37  38  37  64     0      -0.245     0.000   0.000   7.000   0.000
 C1   N2 #3      C2 #7      C3       37  38  63  64     0      -0.144     0.000   0.000   7.000   0.000
 C2   N2 #3      C1 #6      H1       63  38  37   5     0    -179.770     0.000   0.000   7.000   0.000
 C2   N4 #5      C5 #10     H2       63  39  63   5     0     179.970     0.000   0.000   4.000   0.000
 C2   C3 #8      N3 #4      C5       63  64  66  63     0      -0.131     0.000   0.000   7.000   0.000
 C3   N3 #4      C5 #10     H2       64  66  63   5     0    -179.901     0.000   0.000   7.000   0.000
 C3   C2 #7      N4 #5      C5       64  63  39  63     0      -0.053     0.000   0.000   4.000   0.000
 C3   C2 #7      N4 #5      H3       64  63  39  23     0     179.872     0.000   0.000   4.000   0.000
 C3   C4 #9      S1 #1      C6       64  37  15   1     0     154.043     0.249   0.000   1.300   0.000
 C4   S1 #1      C6 #11     C7       37  15   1   1     0     -73.184     0.046   0.000   0.000   0.400
 C4   S1 #1      C6 #11     H4       37  15   1   5     0      51.552     0.022   0.000   0.000   0.459
 C4   S1 #1      C6 #11     H5       37  15   1   5     0     167.259     0.049   0.000   0.000   0.459
 C4   N1 #2      C1 #6      H1       37  38  37   5     0     179.956     0.000   0.000   7.000   0.000
 C4   C3 #8      N3 #4      C5       37  64  66  63     0    -179.923     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9        1   1   1   1     0     179.991     0.000   0.103   0.681   0.332
 C6   C7 #12     C8 #13     H8        1   1   1   5     0      58.613     0.027   0.639  -0.630   0.264
 C6   C7 #12     C8 #13     H9        1   1   1   5     0     -58.688     0.026   0.639  -0.630   0.264
 C7   C8 #13     C9 #14     C10       1   1   1   1     0     179.967     0.000   0.103   0.681   0.332
 C7   C8 #13     C9 #14     H10       1   1   1   5     0     -58.671     0.026   0.639  -0.630   0.264
 C7   C8 #13     C9 #14     H11       1   1   1   5     0      58.616     0.027   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H4        1   1   1   5     0      57.644     0.042   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H5        1   1   1   5     0     -60.127     0.005   0.639  -0.630   0.264
 C8   C9 #14     C10 #15    C11       1   1   1   1     0    -179.989     0.000   0.103   0.681   0.332
 C8   C9 #14     C10 #15    H12       1   1   1   5     0     -58.625     0.027   0.639  -0.630   0.264
 C8   C9 #14     C10 #15    H13       1   1   1   5     0      58.650     0.027   0.639  -0.630   0.264
 C9   C8 #13     C7 #12     H6        1   1   1   5     0     -58.079     0.035   0.639  -0.630   0.264
 C9   C8 #13     C7 #12     H7        1   1   1   5     0      58.745     0.025   0.639  -0.630   0.264
 C9   C10 #15    C11 #16    C12       1   1   1   1     0     179.998     0.000   0.103   0.681   0.332
 C9   C10 #15    C11 #16    H14       1   1   1   5     0      58.862     0.023   0.639  -0.630   0.264
 C9   C10 #15    C11 #16    H15       1   1   1   5     0     -58.865     0.023   0.639  -0.630   0.264
 C10  C9 #14     C8 #13     H8        1   1   1   5     0     -58.651     0.027   0.639  -0.630   0.264
 C10  C9 #14     C8 #13     H9        1   1   1   5     0      58.664     0.026   0.639  -0.630   0.264
 C10  C11 #16    C12 #17    H16       1   1   1   5     0    -179.999     0.000   0.639  -0.630   0.264
 C10  C11 #16    C12 #17    H17       1   1   1   5     0      60.260     0.003   0.639  -0.630   0.264
 C10  C11 #16    C12 #17    H18       1   1   1   5     0     -60.259     0.003   0.639  -0.630   0.264
 C11  C10 #15    C9 #14     H10       1   1   1   5     0      58.653     0.027   0.639  -0.630   0.264
 C11  C10 #15    C9 #14     H11       1   1   1   5     0     -58.636     0.027   0.639  -0.630   0.264
 C12  C11 #16    C10 #15    H12       1   1   1   5     0      58.630     0.027   0.639  -0.630   0.264
 C12  C11 #16    C10 #15    H13       1   1   1   5     0     -58.634     0.027   0.639  -0.630   0.264
 H2   C5 #10     N4 #5      H3        5  63  39  23     0       0.046     0.000   0.000   4.000   0.000
 H4   C6 #11     C7 #12     H6        5   1   1   5     0     -63.288    -0.898   0.284  -1.386   0.314
 H4   C6 #11     C7 #12     H7        5   1   1   5     0     178.418     0.000   0.284  -1.386   0.314
 H5   C6 #11     C7 #12     H6        5   1   1   5     0     178.942     0.000   0.284  -1.386   0.314
 H5   C6 #11     C7 #12     H7        5   1   1   5     0      60.648    -0.841   0.284  -1.386   0.314
 H6   C7 #12     C8 #13     H8        5   1   1   5     0    -179.456     0.000   0.284  -1.386   0.314
 H6   C7 #12     C8 #13     H9        5   1   1   5     0      63.243    -0.897   0.284  -1.386   0.314
 H7   C7 #12     C8 #13     H8        5   1   1   5     0     -62.632    -0.884   0.284  -1.386   0.314
 H7   C7 #12     C8 #13     H9        5   1   1   5     0    -179.933     0.000   0.284  -1.386   0.314
 H8   C8 #13     C9 #14     H10       5   1   1   5     0      62.712    -0.886   0.284  -1.386   0.314
 H8   C8 #13     C9 #14     H11       5   1   1   5     0     179.999     0.000   0.284  -1.386   0.314
 H9   C8 #13     C9 #14     H10       5   1   1   5     0    -179.974     0.000   0.284  -1.386   0.314
 H9   C8 #13     C9 #14     H11       5   1   1   5     0     -62.687    -0.885   0.284  -1.386   0.314
 H10  C9 #14     C10 #15    H12       5   1   1   5     0    -179.983     0.000   0.284  -1.386   0.314
 H10  C9 #14     C10 #15    H13       5   1   1   5     0     -62.708    -0.886   0.284  -1.386   0.314
 H11  C9 #14     C10 #15    H12       5   1   1   5     0      62.727    -0.886   0.284  -1.386   0.314
 H11  C9 #14     C10 #15    H13       5   1   1   5     0    -179.997     0.000   0.284  -1.386   0.314
 H12  C10 #15    C11 #16    H14       5   1   1   5     0     -62.505    -0.882   0.284  -1.386   0.314
 H12  C10 #15    C11 #16    H15       5   1   1   5     0     179.767     0.000   0.284  -1.386   0.314
 H13  C10 #15    C11 #16    H14       5   1   1   5     0    -179.769     0.000   0.284  -1.386   0.314
 H13  C10 #15    C11 #16    H15       5   1   1   5     0      62.504    -0.882   0.284  -1.386   0.314
 H14  C11 #16    C12 #17    H16       5   1   1   5     0     -58.446    -0.790   0.284  -1.386   0.314
 H14  C11 #16    C12 #17    H17       5   1   1   5     0    -178.187    -0.001   0.284  -1.386   0.314
 H14  C11 #16    C12 #17    H18       5   1   1   5     0      61.294    -0.856   0.284  -1.386   0.314
 H15  C11 #16    C12 #17    H16       5   1   1   5     0      58.446    -0.790   0.284  -1.386   0.314
 H15  C11 #16    C12 #17    H17       5   1   1   5     0     -61.296    -0.856   0.284  -1.386   0.314
 H15  C11 #16    C12 #17    H18       5   1   1   5     0     178.185    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -10.2188


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    10.239    20.150    47.839   -27.689     0.313   -10.224

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      S1 #1       4.590   -0.090    0.029   -0.119   13.452  4.110  0.123 
 N3 #4      S1 #1       3.292    0.587    1.526   -0.939   13.965  4.075  0.118 
 N3 #4      N1 #2       3.731   -0.071    0.060   -0.131   23.084  3.680  0.072 
 N3 #4      N2 #3       3.572   -0.070    0.105   -0.174   22.041  3.680  0.072 
 N4 #5      S1 #1       4.927   -0.077    0.016   -0.093   -0.734  4.198  0.133 
 N4 #5      N1 #2       4.012   -0.067    0.044   -0.112   -1.683  3.869  0.071 
 C1 #6      S1 #1       3.966   -0.089    0.354   -0.444   -9.663  4.286  0.134 
 C1 #6      N3 #4       4.033   -0.062    0.049   -0.111  -21.609  3.955  0.063 
 C1 #6      N4 #5       3.533    0.064    0.424   -0.360    1.085  4.095  0.069 
 C2 #7      S1 #1       4.003   -0.102    0.316   -0.417   -2.147  4.286  0.134 
 C2 #7      N1 #2       2.666    3.779    5.553   -1.774   -5.993  3.995  0.065 
 C3 #8      C1 #6       2.679    5.873    8.294   -2.421    9.746  4.193  0.068 
 C4 #9      N2 #3       2.823    2.090    3.323   -1.233  -20.229  3.995  0.065 
 C4 #9      N4 #5       3.490    0.099    0.489   -0.390    0.961  4.095  0.069 
 C5 #10     S1 #1       4.553   -0.119    0.061   -0.180   -0.873  4.286  0.134 
 C5 #10     N1 #2       4.454   -0.048    0.016   -0.064   -1.668  3.995  0.065 
 C5 #10     N2 #3       3.507    0.022    0.328   -0.305   -1.449  3.995  0.065 
 C5 #10     C1 #6       4.365   -0.064    0.040   -0.104    1.290  4.193  0.068 
 C5 #10     C4 #9       3.533    0.136    0.549   -0.413    1.044  4.193  0.068 
 C6 #11     N1 #2       2.957    0.756    1.509   -0.753  -11.812  3.843  0.069 
 C6 #11     C1 #6       4.268   -0.062    0.037   -0.098    8.313  4.075  0.067 
 C6 #11     C3 #8       4.061   -0.067    0.070   -0.136    3.166  4.075  0.067 
 C7 #12     N1 #2       3.437   -0.009    0.276   -0.285    0.000  3.843  0.069 
 C7 #12     C1 #6       4.532   -0.050    0.017   -0.066    0.000  4.075  0.067 
 C7 #12     C3 #8       4.403   -0.056    0.024   -0.080    0.000  4.075  0.067 
 C7 #12     C4 #9       3.323    0.279    0.780   -0.501    0.000  4.075  0.067 
 C8 #13     S1 #1       4.162   -0.128    0.135   -0.264    0.000  4.180  0.128 
 C8 #13     C4 #9       4.673   -0.043    0.011   -0.054    0.000  4.075  0.067 
 C9 #14     C6 #11      3.882   -0.068    0.081   -0.149    0.000  3.938  0.068 
 C10 #15    C7 #12      3.888   -0.068    0.080   -0.147    0.000  3.938  0.068 
 C11 #16    C8 #13      3.885   -0.068    0.081   -0.148    0.000  3.938  0.068 
 C12 #17    C9 #14      3.878   -0.067    0.082   -0.150    0.000  3.938  0.068 
 H1 #18     C2 #7       3.204    0.046    0.193   -0.147    1.210  3.793  0.025 
 H1 #18     C3 #8       3.765   -0.025    0.027   -0.052    2.966  3.793  0.025 
 H1 #18     C4 #9       3.286    0.019    0.144   -0.125    4.609  3.793  0.025 
 H2 #19     C2 #7       3.236    0.034    0.173   -0.138    1.198  3.793  0.025 
 H2 #19     C3 #8       3.200    0.047    0.196   -0.148    2.612  3.793  0.025 
 H3 #20     C3 #8       3.167   -0.023    0.078   -0.100    4.750  3.403  0.031 
 H3 #20     H2 #19      2.559   -0.012    0.063   -0.075    3.867  2.792  0.021 
 H4 #21     N1 #2       2.593    0.484    0.890   -0.406    0.000  3.450  0.032 
 H4 #21     C1 #6       3.846   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H4 #21     C4 #9       2.884    0.319    0.609   -0.290    0.000  3.793  0.025 
 H4 #21     C8 #13      2.766    0.312    0.621   -0.309    0.000  3.599  0.028 
 H5 #22     C4 #9       3.715   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H5 #22     C8 #13      2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H6 #23     S1 #1       2.990    0.570    1.092   -0.522    0.000  3.929  0.044 
 H6 #23     N1 #2       2.889    0.075    0.277   -0.203    0.000  3.450  0.032 
 H6 #23     C1 #6       3.768   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H6 #23     C3 #8       3.852   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H6 #23     C4 #9       2.918    0.270    0.539   -0.269    0.000  3.793  0.025 
 H6 #23     C9 #14      2.741    0.356    0.684   -0.328    0.000  3.599  0.028 
 H6 #23     H4 #21      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H6 #23     H5 #22      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #24     S1 #1       2.950    0.683    1.252   -0.569    0.000  3.929  0.044 
 H7 #24     C4 #9       3.754   -0.025    0.028   -0.053    0.000  3.793  0.025 
 H7 #24     C9 #14      2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H7 #24     H4 #21      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H7 #24     H5 #22      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H8 #25     C6 #11      2.746    0.346    0.670   -0.324    0.000  3.599  0.028 
 H8 #25     C10 #15     2.754    0.333    0.650   -0.318    0.000  3.599  0.028 
 H8 #25     H4 #21      3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #25     H5 #22      2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H8 #25     H6 #23      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H8 #25     H7 #24      2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 H9 #26     C6 #11      2.746    0.347    0.671   -0.324    0.000  3.599  0.028 
 H9 #26     C10 #15     2.754    0.333    0.651   -0.318    0.000  3.599  0.028 
 H9 #26     H4 #21      2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H9 #26     H5 #22      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H9 #26     H6 #23      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H9 #26     H7 #24      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #27    C7 #12      2.755    0.330    0.647   -0.317    0.000  3.599  0.028 
 H10 #27    C11 #16     2.753    0.334    0.652   -0.318    0.000  3.599  0.028 
 H10 #27    H6 #23      3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #27    H7 #24      2.522    0.035    0.160   -0.125    0.000  2.970  0.022 
 H10 #27    H8 #25      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H10 #27    H9 #26      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #28    C7 #12      2.755    0.331    0.648   -0.317    0.000  3.599  0.028 
 H11 #28    C11 #16     2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H11 #28    H6 #23      2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H11 #28    H7 #24      3.080   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H11 #28    H8 #25      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #28    H9 #26      2.506    0.041    0.171   -0.130    0.000  2.970  0.022 
 H12 #29    C8 #13      2.754    0.333    0.651   -0.318    0.000  3.599  0.028 
 H12 #29    C12 #17     2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H12 #29    H8 #25      3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H12 #29    H9 #26      2.526    0.033    0.157   -0.124    0.000  2.970  0.022 
 H12 #29    H10 #27     3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H12 #29    H11 #28     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H13 #30    C8 #13      2.754    0.332    0.650   -0.318    0.000  3.599  0.028 
 H13 #30    C12 #17     2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H13 #30    H8 #25      2.526    0.033    0.156   -0.124    0.000  2.970  0.022 
 H13 #30    H9 #26      3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H13 #30    H10 #27     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H13 #30    H11 #28     3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H14 #31    C9 #14      2.759    0.324    0.639   -0.314    0.000  3.599  0.028 
 H14 #31    H10 #27     3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H14 #31    H11 #28     2.532    0.031    0.153   -0.122    0.000  2.970  0.022 
 H14 #31    H12 #29     2.509    0.040    0.170   -0.129    0.000  2.970  0.022 
 H14 #31    H13 #30     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #32    C9 #14      2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H15 #32    H10 #27     2.532    0.031    0.152   -0.122    0.000  2.970  0.022 
 H15 #32    H11 #28     3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H15 #32    H12 #29     3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #32    H13 #30     2.508    0.040    0.170   -0.129    0.000  2.970  0.022 
 H16 #33    C10 #15     3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H16 #33    H14 #31     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H16 #33    H15 #32     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H17 #34    C10 #15     2.782    0.288    0.586   -0.298    0.000  3.599  0.028 
 H17 #34    H12 #29     3.112   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H17 #34    H13 #30     2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H17 #34    H14 #31     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H17 #34    H15 #32     2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H18 #35    C10 #15     2.782    0.288    0.586   -0.298    0.000  3.599  0.028 
 H18 #35    H12 #29     2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H18 #35    H13 #30     3.112   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H18 #35    H14 #31     2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H18 #35    H15 #32     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SADXAW

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           7
 SUBRING  2 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    O3 #3         7    N1 #4        10
 N2 #5         9    N3 #6        10    N4 #7        10    C1 #8         3
 C2 #9         2    C3 #10        3    C4 #11        3    C5 #12        1
 C6 #13        3    C7 #14        2    C8 #15        1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CN   O3 #3       O=CN   N1 #4       NC=O
 N2 #5       N=C    N3 #6       NC=O   N4 #7       NC=O   C1 #8       CGD 
 C2 #9       C=C    C3 #10      CONN   C4 #11      C=ON   C5 #12      CR  
 C6 #13      CONN   C7 #14      C=C    C8 #15      CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    O3 #3     -0.570    N1 #4     -0.229
 N2 #5     -0.661    N3 #6     -0.420    N4 #7     -0.420    C1 #8      0.570
 C2 #9     -0.136    C3 #10     0.690    C4 #11     0.616    C5 #12     0.300
 C6 #13     0.841    C7 #14    -0.041    C8 #15     0.300    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -177.99006
 
 Bond Stretching          1.16274
 Angle Bending            8.32156
 Out-of-Plane Bending    -0.07512
 Stretch-Bend            -0.22282
 Bond Torsion
     Rotatable Bonds     -4.41351
     Ring Bonds          -0.56454
     Total Torsion       -4.97805
 Nonbonded
     vdW Repulsion       60.49238
     vdW Attraction     -28.61117
     Net vdW             31.88121
 Electrostatic         -214.07958
 
     RMS gradient =  3.95E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C4 #11         7    3     0      1.227    1.222    0.005     0.023    12.950
 O2 #2      C6 #13         7    3     0      1.228    1.222    0.006     0.035    12.950
 O3 #3      C3 #10         7    3     0      1.235    1.222    0.013     0.153    12.950
 N1 #4      C1 #8         10    3     0      1.373    1.369    0.004     0.007     5.829
 N1 #4      C3 #10        10    3     0      1.389    1.369    0.020     0.156     5.829
 N1 #4      C7 #14        10    2     0      1.382    1.362    0.020     0.174     6.329
 N2 #5      C1 #8          9    3     0      1.285    1.290   -0.005     0.016    10.077
 N2 #5      C6 #13         9    3     1      1.362    1.364   -0.002     0.002     6.273
 N3 #6      C3 #10        10    3     0      1.377    1.369    0.008     0.025     5.829
 N3 #6      C5 #12        10    1     0      1.450    1.436    0.014     0.064     4.664
 N3 #6      C6 #13        10    3     0      1.378    1.369    0.009     0.032     5.829
 N4 #7      C1 #8         10    3     0      1.392    1.369    0.023     0.212     5.829
 N4 #7      C4 #11        10    3     0      1.386    1.369    0.017     0.120     5.829
 N4 #7      C8 #15        10    1     0      1.456    1.436    0.020     0.127     4.664
 C2 #9      C4 #11         2    3     1      1.471    1.468    0.003     0.003     4.565
 C2 #9      C7 #14         2    2     0      1.332    1.333   -0.001     0.001     9.505
 C2 #9      H2 #17         2    5     0      1.082    1.083   -0.001     0.000     5.170
 C5 #12     H3 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #12     H4 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #12     H5 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #14     H1 #16         2    5     0      1.088    1.083    0.005     0.009     5.170
 C8 #15     H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H7 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H8 #23         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.1627


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C3     3   10    3    0     119.409    120.274     -0.865      0.012      0.709
 C1   N1 #4      C7     3   10    2    0     120.973    120.703      0.270      0.002      1.000
 C3   N1 #4      C7     3   10    2    0     119.617    120.703     -1.086      0.026      1.000
 C1   N2 #5      C6     3    9    3    1     120.248    111.488      8.760      1.902      1.204
 C3   N3 #6      C5     3   10    1    0     118.919    119.600     -0.681      0.008      0.821
 C3   N3 #6      C6     3   10    3    0     122.200    120.274      1.926      0.057      0.709
 C5   N3 #6      C6     1   10    3    0     118.277    119.600     -1.323      0.032      0.821
 C1   N4 #7      C4     3   10    3    0     123.826    120.274      3.552      0.191      0.709
 C1   N4 #7      C8     3   10    1    0     118.472    119.600     -1.128      0.023      0.821
 C4   N4 #7      C8     3   10    1    0     117.699    119.600     -1.901      0.066      0.821
 N1   C1 #8      N2    10    3    9    0     123.298    120.697      2.601      0.161      1.105
 N1   C1 #8      N4    10    3   10    0     117.571    114.923      2.648      0.243      1.612
 N2   C1 #8      N4     9    3   10    0     119.131    120.697     -1.566      0.060      1.105
 C4   C2 #9      C7     3    2    2    1     119.486    111.297      8.189      0.755      0.545
 C4   C2 #9      H2     3    2    5    1     117.457    117.291      0.166      0.000      0.487
 C7   C2 #9      H2     2    2    5    0     123.057    121.004      2.053      0.049      0.535
 O3   C3 #10     N1     7    3   10    0     122.363    127.152     -4.789      0.471      0.907
 O3   C3 #10     N3     7    3   10    0     121.684    127.152     -5.468      0.617      0.907
 N1   C3 #10     N3    10    3   10    0     115.950    114.923      1.027      0.037      1.612
 O1   C4 #11     N4     7    3   10    0     125.655    127.152     -1.497      0.045      0.907
 O1   C4 #11     C2     7    3    2    1     118.663    122.623     -3.960      0.331      0.936
 N4   C4 #11     C2    10    3    2    1     115.683    111.721      3.962      0.349      1.042
 N3   C5 #12     H3    10    1    5    0     110.805    107.646      3.159      0.158      0.740
 N3   C5 #12     H4    10    1    5    0     111.123    107.646      3.477      0.191      0.740
 N3   C5 #12     H5    10    1    5    0     108.336    107.646      0.690      0.008      0.740
 H3   C5 #12     H4     5    1    5    0     108.704    108.836     -0.132      0.000      0.516
 H3   C5 #12     H5     5    1    5    0     108.887    108.836      0.051      0.000      0.516
 H4   C5 #12     H5     5    1    5    0     108.940    108.836      0.104      0.000      0.516
 O2   C6 #13     N2     7    3    9    1     120.290    127.084     -6.794      1.216      1.147
 O2   C6 #13     N3     7    3   10    0     121.444    127.152     -5.708      0.674      0.907
 N2   C6 #13     N3     9    3   10    1     118.264    116.608      1.656      0.069      1.154
 N1   C7 #14     C2    10    2    2    0     122.451    120.828      1.623      0.057      1.003
 N1   C7 #14     H1    10    2    5    0     117.155    114.859      2.296      0.076      0.667
 C2   C7 #14     H1     2    2    5    0     120.394    121.004     -0.610      0.004      0.535
 N4   C8 #15     H6    10    1    5    0     108.916    107.646      1.270      0.026      0.740
 N4   C8 #15     H7    10    1    5    0     109.067    107.646      1.421      0.032      0.740
 N4   C8 #15     H8    10    1    5    0     112.526    107.646      4.880      0.373      0.740
 H6   C8 #15     H7     5    1    5    0     108.604    108.836     -0.232      0.001      0.516
 H6   C8 #15     H8     5    1    5    0     108.848    108.836      0.012      0.000      0.516
 H7   C8 #15     H8     5    1    5    0     108.807    108.836     -0.029      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.3216


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #4      C3     3   10    3    0     119.409     -0.865      0.004      0.002     -0.219
 C3   N1 #4      C1     3   10    3    0     119.409     -0.865      0.020      0.009     -0.219
 C1   N1 #4      C7     3   10    2    0     120.973      0.270      0.004      0.001      0.300
 C7   N1 #4      C1     2   10    3    0     120.973      0.270      0.020      0.004      0.300
 C3   N1 #4      C7     3   10    2    0     119.617     -1.086      0.020     -0.016      0.300
 C7   N1 #4      C3     2   10    3    0     119.617     -1.086      0.020     -0.016      0.300
 C1   N2 #5      C6     3    9    3    1     120.248      8.760     -0.005     -0.031      0.300
 C6   N2 #5      C1     3    9    3    1     120.248      8.760     -0.002     -0.015      0.300
 C3   N3 #6      C5     3   10    1    0     118.919     -0.681      0.008     -0.004      0.340
 C5   N3 #6      C3     1   10    3    0     118.919     -0.681      0.014      0.001     -0.021
 C3   N3 #6      C6     3   10    3    0     122.200      1.926      0.008     -0.008     -0.219
 C6   N3 #6      C3     3   10    3    0     122.200      1.926      0.009     -0.009     -0.219
 C5   N3 #6      C6     1   10    3    0     118.277     -1.323      0.014      0.001     -0.021
 C6   N3 #6      C5     3   10    1    0     118.277     -1.323      0.009     -0.010      0.340
 C1   N4 #7      C4     3   10    3    0     123.826      3.552      0.023     -0.045     -0.219
 C4   N4 #7      C1     3   10    3    0     123.826      3.552      0.017     -0.034     -0.219
 C1   N4 #7      C8     3   10    1    0     118.472     -1.128      0.023     -0.022      0.340
 C8   N4 #7      C1     1   10    3    0     118.472     -1.128      0.020      0.001     -0.021
 C4   N4 #7      C8     3   10    1    0     117.699     -1.901      0.017     -0.028      0.340
 C8   N4 #7      C4     1   10    3    0     117.699     -1.901      0.020      0.002     -0.021
 N1   C1 #8      N2    10    3    9    0     123.298      2.601      0.004      0.008      0.300
 N2   C1 #8      N1     9    3   10    0     123.298      2.601     -0.005     -0.009      0.300
 N1   C1 #8      N4    10    3   10    0     117.571      2.648      0.004      0.028      1.050
 N4   C1 #8      N1    10    3   10    0     117.571      2.648      0.023      0.161      1.050
 N2   C1 #8      N4     9    3   10    0     119.131     -1.566     -0.005      0.006      0.300
 N4   C1 #8      N2    10    3    9    0     119.131     -1.566      0.023     -0.027      0.300
 C4   C2 #9      C7     3    2    2    2     119.486      8.189      0.003      0.007      0.112
 C7   C2 #9      C4     2    2    3    2     119.486      8.189     -0.001     -0.003      0.155
 C4   C2 #9      H2     3    2    5    1     117.457      0.166      0.003      0.000      0.264
 H2   C2 #9      C4     5    2    3    1     117.457      0.166     -0.001      0.000      0.156
 C7   C2 #9      H2     2    2    5    0     123.057      2.053     -0.001     -0.001      0.207
 H2   C2 #9      C7     5    2    2    0     123.057      2.053     -0.001     -0.001      0.157
 O3   C3 #10     N1     7    3   10    0     122.363     -4.789      0.013     -0.120      0.771
 N1   C3 #10     O3    10    3    7    0     122.363     -4.789      0.020     -0.083      0.353
 O3   C3 #10     N3     7    3   10    0     121.684     -5.468      0.013     -0.137      0.771
 N3   C3 #10     O3    10    3    7    0     121.684     -5.468      0.008     -0.037      0.353
 N1   C3 #10     N3    10    3   10    0     115.950      1.027      0.020      0.053      1.050
 N3   C3 #10     N1    10    3   10    0     115.950      1.027      0.008      0.021      1.050
 O1   C4 #11     N4     7    3   10    0     125.655     -1.497      0.005     -0.014      0.771
 N4   C4 #11     O1    10    3    7    0     125.655     -1.497      0.017     -0.023      0.353
 O1   C4 #11     C2     7    3    2    1     118.663     -3.960      0.005     -0.039      0.794
 C2   C4 #11     O1     2    3    7    1     118.663     -3.960      0.003     -0.007      0.214
 N4   C4 #11     C2    10    3    2    1     115.683      3.962      0.017      0.103      0.600
 C2   C4 #11     N4     2    3   10    1     115.683      3.962      0.003      0.010      0.298
 N3   C5 #12     H3    10    1    5    0     110.805      3.159      0.014      0.029      0.261
 H3   C5 #12     N3     5    1   10    0     110.805      3.159      0.001      0.000      0.043
 N3   C5 #12     H4    10    1    5    0     111.123      3.477      0.014      0.032      0.261
 H4   C5 #12     N3     5    1   10    0     111.123      3.477      0.001      0.000      0.043
 N3   C5 #12     H5    10    1    5    0     108.336      0.690      0.014      0.006      0.261
 H5   C5 #12     N3     5    1   10    0     108.336      0.690      0.002      0.000      0.043
 H3   C5 #12     H4     5    1    5    0     108.704     -0.132      0.001      0.000      0.115
 H4   C5 #12     H3     5    1    5    0     108.704     -0.132      0.001      0.000      0.115
 H3   C5 #12     H5     5    1    5    0     108.887      0.051      0.001      0.000      0.115
 H5   C5 #12     H3     5    1    5    0     108.887      0.051      0.002      0.000      0.115
 H4   C5 #12     H5     5    1    5    0     108.940      0.104      0.001      0.000      0.115
 H5   C5 #12     H4     5    1    5    0     108.940      0.104      0.002      0.000      0.115
 O2   C6 #13     N2     7    3    9    2     120.290     -6.794      0.006     -0.031      0.300
 N2   C6 #13     O2     9    3    7    2     120.290     -6.794     -0.002      0.012      0.300
 O2   C6 #13     N3     7    3   10    0     121.444     -5.708      0.006     -0.068      0.771
 N3   C6 #13     O2    10    3    7    0     121.444     -5.708      0.009     -0.045      0.353
 N2   C6 #13     N3     9    3   10    1     118.264      1.656     -0.002     -0.003      0.300
 N3   C6 #13     N2    10    3    9    1     118.264      1.656      0.009      0.011      0.300
 N1   C7 #14     C2    10    2    2    0     122.451      1.623      0.020      0.024      0.300
 C2   C7 #14     N1     2    2   10    0     122.451      1.623     -0.001     -0.001      0.300
 N1   C7 #14     H1    10    2    5    0     117.155      2.296      0.020      0.035      0.300
 H1   C7 #14     N1     5    2   10    0     117.155      2.296      0.005      0.003      0.100
 C2   C7 #14     H1     2    2    5    0     120.394     -0.610     -0.001      0.000      0.207
 H1   C7 #14     C2     5    2    2    0     120.394     -0.610      0.005     -0.001      0.157
 N4   C8 #15     H6    10    1    5    0     108.916      1.270      0.020      0.017      0.261
 H6   C8 #15     N4     5    1   10    0     108.916      1.270      0.002      0.000      0.043
 N4   C8 #15     H7    10    1    5    0     109.067      1.421      0.020      0.018      0.261
 H7   C8 #15     N4     5    1   10    0     109.067      1.421      0.002      0.000      0.043
 N4   C8 #15     H8    10    1    5    0     112.526      4.880      0.020      0.063      0.261
 H8   C8 #15     N4     5    1   10    0     112.526      4.880      0.000      0.000      0.043
 H6   C8 #15     H7     5    1    5    0     108.604     -0.232      0.002      0.000      0.115
 H7   C8 #15     H6     5    1    5    0     108.604     -0.232      0.002      0.000      0.115
 H6   C8 #15     H8     5    1    5    0     108.848      0.012      0.002      0.000      0.115
 H8   C8 #15     H6     5    1    5    0     108.848      0.012      0.000      0.000      0.115
 H7   C8 #15     H8     5    1    5    0     108.807     -0.029      0.002      0.000      0.115
 H8   C8 #15     H7     5    1    5    0     108.807     -0.029      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2228


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   C7 #14         3 10  3  2         0.307       0.000     -0.020
 C1   N1   C7   C3 #10         3 10  2  3        -0.312       0.000     -0.020
 C3   N1   C7   C1 #8          3 10  2  3         0.308       0.000     -0.020
 C3   N3   C5   C6 #13         3 10  1  3        -7.664      -0.026     -0.020
 C3   N3   C6   C5 #12         3 10  3  1         7.929      -0.028     -0.020
 C5   N3   C6   C3 #10         1 10  3  3        -7.617      -0.025     -0.020
 C1   N4   C4   C8 #15         3 10  3  1         0.537       0.000     -0.020
 C1   N4   C8   C4 #11         3 10  1  3        -0.508       0.000     -0.020
 C4   N4   C8   C1 #8          3 10  1  3         0.504       0.000     -0.020
 N1   C1   N2   N4 #7         10  3  9 10        -0.205       0.000      0.130
 N1   C1   N4   N2 #5         10  3 10  9         0.194       0.000      0.130
 N2   C1   N4   N1 #4          9  3 10 10        -0.197       0.000      0.130
 C4   C2   C7   H2 #17         3  2  2  5        -0.135       0.000      0.012
 C4   C2   H2   C7 #14         3  2  5  2         0.133       0.000      0.012
 C7   C2   H2   C4 #11         2  2  5  3        -0.140       0.000      0.012
 O3   C3   N1   N3 #6          7  3 10 10         0.546       0.001      0.113
 O3   C3   N3   N1 #4          7  3 10 10        -0.542       0.001      0.113
 N1   C3   N3   O3 #3         10  3 10  7         0.513       0.001      0.113
 O1   C4   N4   C2 #9          7  3 10  2         0.120       0.000      0.116
 O1   C4   C2   N4 #7          7  3  2 10        -0.111       0.000      0.116
 N4   C4   C2   O1 #1         10  3  2  7         0.108       0.000      0.116
 O2   C6   N2   N3 #6          7  3  9 10        -0.421       0.001      0.130
 O2   C6   N3   N2 #5          7  3 10  9         0.426       0.001      0.130
 N2   C6   N3   O2 #2          9  3 10  7        -0.413       0.000      0.130
 N1   C7   C2   H1 #16        10  2  2  5         0.145       0.000      0.020
 N1   C7   H1   C2 #9         10  2  5  2        -0.137       0.000      0.020
 C2   C7   H1   N1 #4          2  2  5 10         0.142       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0751


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C4 #11     N4 #7      C1        7   3  10   3     0    -179.749     0.000   0.776  -0.585  -0.145
 O1   C4 #11     N4 #7      C8        7   3  10   1     0      -0.356    -0.466  -0.319   6.294  -0.147
 O1   C4 #11     C2 #9      C7        7   3   2   2     1    -179.731     0.000   0.362   1.978   0.000
 O1   C4 #11     C2 #9      H2        7   3   2   5     1       0.117     0.000   0.000   2.046   0.000
 O2   C6 #13     N2 #5      C1        7   3   9   3     1     173.787     0.021   0.000   1.800   0.000
 O2   C6 #13     N3 #6      C3        7   3  10   3     0    -169.690    -0.023   0.776  -0.585  -0.145
 O2   C6 #13     N3 #6      C5        7   3  10   1     0       1.298    -0.463  -0.319   6.294  -0.147
 O3   C3 #10     N1 #4      C1        7   3  10   3     0    -176.749    -0.002   0.776  -0.585  -0.145
 O3   C3 #10     N1 #4      C7        7   3  10   2     0       2.897     0.015   0.000   6.000   0.000
 O3   C3 #10     N3 #6      C5        7   3  10   1     0       0.327    -0.466  -0.319   6.294  -0.147
 O3   C3 #10     N3 #6      C6        7   3  10   3     0     171.260    -0.016   0.776  -0.585  -0.145
 N1   C1 #8      N2 #5      C6       10   3   9   3     0       0.450     0.001   0.000  16.000   0.000
 N1   C1 #8      N4 #7      C4       10   3  10   3     0      -0.925     0.002   0.000   6.000   0.000
 N1   C1 #8      N4 #7      C8       10   3  10   1     0     179.686     0.000   0.000   6.000   0.000
 N1   C3 #10     N3 #6      C5       10   3  10   1     0    -179.070     0.002   0.000   6.000   0.000
 N1   C3 #10     N3 #6      C6       10   3  10   3     0      -8.137     0.120   0.000   6.000   0.000
 N1   C7 #14     C2 #9      C4       10   2   2   3     0      -0.074     0.000   0.000  12.000   0.000
 N1   C7 #14     C2 #9      H2       10   2   2   5     0    -179.913     0.000   0.000  12.000   0.000
 N2   C1 #8      N1 #4      C3        9   3  10   3     0       1.119     0.002   0.000   6.000   0.000
 N2   C1 #8      N1 #4      C7        9   3  10   2     0    -178.523     0.004   0.000   6.000   0.000
 N2   C1 #8      N4 #7      C4        9   3  10   3     0     178.853     0.002   0.000   6.000   0.000
 N2   C1 #8      N4 #7      C8        9   3  10   1     0      -0.536     0.001   0.000   6.000   0.000
 N2   C6 #13     N3 #6      C3        9   3  10   3     2       9.826     0.175   0.000   6.000   0.000
 N2   C6 #13     N3 #6      C5        9   3  10   1     2    -179.186     0.001   0.000   6.000   0.000
 N3   C3 #10     N1 #4      C1       10   3  10   3     0       2.643     0.013   0.000   6.000   0.000
 N3   C3 #10     N1 #4      C7       10   3  10   2     0    -177.710     0.010   0.000   6.000   0.000
 N3   C6 #13     N2 #5      C1       10   3   9   3     1      -5.735     0.018   0.000   1.800   0.000
 N4   C1 #8      N1 #4      C3       10   3  10   3     0    -179.113     0.001   0.000   6.000   0.000
 N4   C1 #8      N1 #4      C7       10   3  10   2     0       1.246     0.003   0.000   6.000   0.000
 N4   C1 #8      N2 #5      C6       10   3   9   3     0    -179.314     0.002   0.000  16.000   0.000
 N4   C4 #11     C2 #9      C7       10   3   2   2     1       0.392     0.475   0.095   1.583   0.380
 N4   C4 #11     C2 #9      H2       10   3   2   5     1    -179.760     0.000   0.000   1.395   0.227
 C1   N1 #4      C7 #14     C2        3  10   2   2     0      -0.781     0.001   0.000   6.000   0.000
 C1   N1 #4      C7 #14     H1        3  10   2   5     0     179.381     0.001   0.000   6.000   0.000
 C1   N4 #7      C4 #11     C2        3  10   3   2     2       0.118     0.000   0.000   6.000   0.000
 C1   N4 #7      C8 #15     H6        3  10   1   5     0      60.506    -0.534  -2.099   1.363   0.021
 C1   N4 #7      C8 #15     H7        3  10   1   5     0     -57.871    -0.630  -2.099   1.363   0.021
 C1   N4 #7      C8 #15     H8        3  10   1   5     0    -178.709     0.000  -2.099   1.363   0.021
 C2   C4 #11     N4 #7      C8        2   3  10   1     2     179.511     0.000   0.000   6.000   0.000
 C2   C7 #14     N1 #4      C3        2   2  10   3     0     179.578     0.000   0.000   6.000   0.000
 C3   N1 #4      C7 #14     H1        3  10   2   5     0      -0.260     0.000   0.000   6.000   0.000
 C3   N3 #6      C5 #12     H3        3  10   1   5     0    -152.519     0.181  -2.099   1.363   0.021
 C3   N3 #6      C5 #12     H4        3  10   1   5     0     -31.551    -1.561  -2.099   1.363   0.021
 C3   N3 #6      C5 #12     H5        3  10   1   5     0      88.093     0.287  -2.099   1.363   0.021
 C4   N4 #7      C8 #15     H6        3  10   1   5     0    -118.921     0.523  -2.099   1.363   0.021
 C4   N4 #7      C8 #15     H7        3  10   1   5     0     122.703     0.504  -2.099   1.363   0.021
 C4   N4 #7      C8 #15     H8        3  10   1   5     0       1.865    -2.076  -2.099   1.363   0.021
 C4   C2 #9      C7 #14     H1        3   2   2   5     0     179.758     0.000   0.000  12.000   0.000
 C6   N3 #6      C5 #12     H3        3  10   1   5     0      36.191    -1.414  -2.099   1.363   0.021
 C6   N3 #6      C5 #12     H4        3  10   1   5     0     157.159     0.130  -2.099   1.363   0.021
 C6   N3 #6      C5 #12     H5        3  10   1   5     0     -83.197     0.177  -2.099   1.363   0.021
 H1   C7 #14     C2 #9      H2        5   2   2   5     0      -0.080     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -4.9780


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -186.612    31.881    60.492   -28.611  -214.080    -4.414

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      O1 #1       4.026   -0.058    0.025   -0.083   10.635  3.717  0.070 
 N1 #4      O2 #2       3.950   -0.062    0.032   -0.094   10.837  3.717  0.070 
 N2 #5      O3 #3       3.998   -0.057    0.022   -0.080   30.911  3.655  0.072 
 N4 #7      N3 #6       4.057   -0.068    0.042   -0.109   14.268  3.890  0.072 
 C1 #8      O1 #1       3.593   -0.059    0.123   -0.182  -22.211  3.776  0.066 
 C1 #8      O2 #2       3.407   -0.020    0.237   -0.257  -23.406  3.776  0.066 
 C1 #8      O3 #3       3.526   -0.050    0.156   -0.205  -22.630  3.776  0.066 
 C1 #8      N3 #6       2.666    3.489    5.212   -1.724  -21.956  3.938  0.070 
 C2 #9      O3 #3       4.070   -0.058    0.037   -0.095    6.230  3.916  0.061 
 C2 #9      N2 #5       4.089   -0.065    0.053   -0.118    7.191  4.015  0.066 
 C2 #9      C1 #8       2.804    2.988    4.529   -1.541   -6.745  4.095  0.067 
 C3 #10     O2 #2       3.526   -0.050    0.156   -0.205  -27.393  3.776  0.066 
 C3 #10     N2 #5       2.764    2.082    3.341   -1.259  -40.367  3.892  0.069 
 C3 #10     N4 #7       3.641   -0.046    0.187   -0.233  -19.559  3.938  0.070 
 C3 #10     C2 #9       3.630    0.005    0.298   -0.293   -6.332  4.095  0.067 
 C4 #11     N1 #4       2.800    2.075    3.338   -1.263  -12.319  3.938  0.070 
 C4 #11     N2 #5       3.599   -0.045    0.184   -0.230  -27.773  3.892  0.069 
 C4 #11     C3 #10      4.189   -0.062    0.035   -0.098   33.278  3.984  0.068 
 C5 #12     O2 #2       2.715    1.590    2.657   -1.068  -15.406  3.747  0.067 
 C5 #12     O3 #3       2.735    1.456    2.475   -1.019  -15.296  3.747  0.067 
 C5 #12     N1 #4       3.681   -0.057    0.152   -0.209   -4.587  3.914  0.070 
 C5 #12     N2 #5       3.671   -0.061    0.134   -0.195  -13.278  3.867  0.069 
 C5 #12     C1 #8       4.115   -0.064    0.041   -0.106   13.638  3.961  0.068 
 C6 #13     O3 #3       3.536   -0.051    0.150   -0.202  -33.296  3.776  0.066 
 C6 #13     N1 #4       2.725    2.786    4.286   -1.500  -17.283  3.938  0.070 
 C6 #13     N4 #7       3.569   -0.026    0.238   -0.265  -24.312  3.938  0.070 
 C7 #14     O1 #1       3.518   -0.013    0.232   -0.245    1.631  3.916  0.061 
 C7 #14     O3 #3       2.738    2.180    3.408   -1.227    2.088  3.916  0.061 
 C7 #14     N2 #5       3.590   -0.008    0.267   -0.275    1.854  4.015  0.066 
 C7 #14     N3 #6       3.619   -0.006    0.279   -0.285    1.169  4.055  0.068 
 C7 #14     N4 #7       2.729    3.606    5.350   -1.744    1.544  4.055  0.068 
 C7 #14     C6 #13      4.106   -0.067    0.065   -0.131   -2.755  4.095  0.067 
 C8 #15     O1 #1       2.793    1.120    2.010   -0.891  -14.983  3.747  0.067 
 C8 #15     N1 #4       3.693   -0.059    0.145   -0.204   -4.572  3.914  0.070 
 C8 #15     N2 #5       2.716    2.359    3.716   -1.356  -17.859  3.867  0.069 
 C8 #15     C2 #9       3.759   -0.042    0.183   -0.225   -2.661  4.075  0.067 
 C8 #15     C6 #13      4.075   -0.065    0.047   -0.112   20.316  3.961  0.068 
 C8 #15     C7 #14      4.185   -0.065    0.047   -0.112   -0.965  4.075  0.067 
 H1 #16     O3 #3       2.390    0.811    1.371   -0.561  -11.637  3.280  0.036 
 H1 #16     N4 #7       3.816   -0.026    0.012   -0.038   -5.413  3.563  0.030 
 H1 #16     C1 #8       3.359   -0.018    0.073   -0.092    6.246  3.633  0.027 
 H1 #16     C3 #10      2.576    0.844    1.350   -0.506    9.817  3.633  0.027 
 H1 #16     C4 #11      3.423   -0.023    0.058   -0.081    6.622  3.633  0.027 
 H2 #17     O1 #1       2.561    0.318    0.678   -0.360   -8.154  3.280  0.036 
 H2 #17     N1 #4       3.376   -0.026    0.059   -0.085   -2.497  3.563  0.030 
 H2 #17     N4 #7       3.390   -0.026    0.056   -0.082   -4.562  3.563  0.030 
 H2 #17     C1 #8       3.886   -0.024    0.011   -0.035    7.214  3.633  0.027 
 H2 #17     H1 #16      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H3 #18     O2 #2       2.449    0.597    1.077   -0.479    0.000  3.280  0.036 
 H3 #18     C3 #10      3.310   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H3 #18     C6 #13      2.593    0.784    1.270   -0.486    0.000  3.633  0.027 
 H4 #19     O3 #3       2.428    0.667    1.174   -0.507    0.000  3.280  0.036 
 H4 #19     C3 #10      2.588    0.801    1.292   -0.491    0.000  3.633  0.027 
 H4 #19     C6 #13      3.321   -0.014    0.084   -0.099    0.000  3.633  0.027 
 H5 #20     O2 #2       2.997   -0.018    0.112   -0.130    0.000  3.280  0.036 
 H5 #20     O3 #3       3.094   -0.030    0.076   -0.106    0.000  3.280  0.036 
 H5 #20     C3 #10      2.916    0.155    0.384   -0.229    0.000  3.633  0.027 
 H5 #20     C6 #13      2.871    0.201    0.454   -0.253    0.000  3.633  0.027 
 H6 #21     O1 #1       3.527   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H6 #21     N2 #5       2.687    0.337    0.676   -0.339    0.000  3.489  0.031 
 H6 #21     C1 #8       2.729    0.420    0.771   -0.350    0.000  3.633  0.027 
 H6 #21     C4 #11      3.136    0.025    0.168   -0.143    0.000  3.633  0.027 
 H7 #22     O1 #1       3.564   -0.030    0.012   -0.042    0.000  3.280  0.036 
 H7 #22     N2 #5       2.660    0.388    0.749   -0.361    0.000  3.489  0.031 
 H7 #22     C1 #8       2.712    0.454    0.818   -0.364    0.000  3.633  0.027 
 H7 #22     C4 #11      3.161    0.017    0.153   -0.136    0.000  3.633  0.027 
 H8 #23     O1 #1       2.368    0.906    1.501   -0.595    0.000  3.280  0.036 
 H8 #23     N2 #5       3.799   -0.025    0.010   -0.036    0.000  3.489  0.031 
 H8 #23     C1 #8       3.381   -0.020    0.068   -0.088    0.000  3.633  0.027 
 H8 #23     C2 #9       3.993   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H8 #23     C4 #11      2.529    1.033    1.603   -0.570    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAFFOU

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          10
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        66    C1 #3        64    C2 #4        63
 C3 #5        63    C1B #6       64    N1B #7       66    C2B #8       63
 C3B #9       63    S1B #10      44    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5B    C1 #3       C5B    C2 #4       C5A 
 C3 #5       C5A    C1B #6      C5B    N1B #7      N5B    C2B #8      C5A 
 C3B #9      C5A    S1B #10     STHI   H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    N1 #2     -0.565    C1 #3      0.227    C2 #4     -0.110
 C3 #5      0.228    C1B #6     0.227    N1B #7    -0.565    C2B #8    -0.110
 C3B #9     0.228    S1B #10   -0.080    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C1B #6     0.000    N1B #7     0.000    C2B #8     0.000
 C3B #9     0.000    S1B #10    0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     16.71277
 
 Bond Stretching          0.37861
 Angle Bending            3.67361
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.04742
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        8.38531
     vdW Attraction      -6.47227
     Net vdW              1.91304
 Electrostatic           10.70009
 
     RMS gradient =  2.83E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #4         44   63     0      1.714    1.717   -0.003     0.002     3.589
 S1 #1      C3 #5         44   63     0      1.716    1.717   -0.001     0.000     3.589
 N1 #2      C1 #3         66   64     0      1.387    1.369    0.018     0.102     4.456
 N1 #2      C3 #5         66   63     0      1.315    1.313    0.002     0.003     8.326
 C1 #3      C2 #4         64   63     0      1.381    1.377    0.004     0.007     7.118
 C1 #3      C1B #6        64   64     1      1.469    1.448    0.021     0.147     4.926
 C2 #4      H1 #11        63    5     0      1.081    1.080    0.001     0.000     5.531
 C3 #5      H2 #12        63    5     0      1.082    1.080    0.002     0.002     5.531
 C1B #6     N1B #7        64   66     0      1.387    1.369    0.018     0.102     4.456
 C1B #6     C2B #8        64   63     0      1.381    1.377    0.004     0.007     7.118
 N1B #7     C3B #9        66   63     0      1.315    1.313    0.002     0.003     8.326
 C2B #8     S1B #10       63   44     0      1.714    1.717   -0.003     0.002     3.589
 C2B #8     H3 #13        63    5     0      1.081    1.080    0.001     0.000     5.531
 C3B #9     S1B #10       63   44     0      1.716    1.717   -0.001     0.000     3.589
 C3B #9     H4 #14        63    5     0      1.082    1.080    0.002     0.002     5.531

      TOTAL BOND STRAIN ENERGY =     0.3786


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3    63   44   63    0      89.260     88.495      0.765      0.025      1.962
 C1   N1 #2      C3    64   66   63    0     109.086    103.779      5.307      0.717      1.206
 N1   C1 #3      C2    66   64   63    0     115.421    111.621      3.800      0.320      1.038
 N1   C1 #3      C1B   66   64   64    1     119.010    118.067      0.943      0.019      1.003
 C2   C1 #3      C1B   63   64   64    1     125.569    124.584      0.985      0.017      0.827
 S1   C2 #4      C1    44   63   64    0     109.876    108.480      1.396      0.036      0.853
 S1   C2 #4      H1    44   63    5    0     121.959    126.141     -4.182      0.155      0.393
 C1   C2 #4      H1    64   63    5    0     128.165    131.721     -3.556      0.164      0.577
 S1   C3 #5      N1    44   63   66    0     116.357    114.516      1.841      0.063      0.854
 S1   C3 #5      H2    44   63    5    0     121.366    126.141     -4.775      0.203      0.393
 N1   C3 #5      H2    66   63    5    0     122.277    125.134     -2.857      0.117      0.643
 C1   C1B #6     N1B   64   64   66    1     119.010    118.067      0.943      0.019      1.003
 C1   C1B #6     C2B   64   64   63    1     125.569    124.584      0.985      0.017      0.827
 N1B  C1B #6     C2B   66   64   63    0     115.421    111.621      3.800      0.320      1.038
 C1B  N1B #7     C3B   64   66   63    0     109.086    103.779      5.307      0.717      1.206
 C1B  C2B #8     S1B   64   63   44    0     109.876    108.480      1.396      0.036      0.853
 C1B  C2B #8     H3    64   63    5    0     128.165    131.721     -3.556      0.164      0.577
 S1B  C2B #8     H3    44   63    5    0     121.959    126.141     -4.182      0.155      0.393
 N1B  C3B #9     S1B   66   63   44    0     116.357    114.516      1.841      0.063      0.854
 N1B  C3B #9     H4    66   63    5    0     122.277    125.134     -2.857      0.117      0.643
 S1B  C3B #9     H4    44   63    5    0     121.366    126.141     -4.775      0.203      0.393
 C2B  S1B #10    C3B   63   44   63    0      89.260     88.495      0.765      0.025      1.962

     TOTAL ANGLE STRAIN ENERGY =     3.6736


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   S1 #1      C3    63   44   63    0      89.260      0.765     -0.003     -0.003      0.591
 C3   S1 #1      C2    63   44   63    0      89.260      0.765     -0.001     -0.001      0.591
 C1   N1 #2      C3    64   66   63    0     109.086      5.307      0.018     -0.042     -0.173
 C3   N1 #2      C1    63   66   64    0     109.086      5.307      0.002      0.006      0.213
 N1   C1 #3      C2    66   64   63    0     115.421      3.800      0.018      0.014      0.078
 C2   C1 #3      N1    63   64   66    0     115.421      3.800      0.004      0.006      0.171
 N1   C1 #3      C1B   66   64   64    1     119.010      0.943      0.018      0.013      0.300
 C1B  C1 #3      N1    64   64   66    1     119.010      0.943      0.021      0.015      0.300
 C2   C1 #3      C1B   63   64   64    2     125.569      0.985      0.004      0.003      0.300
 C1B  C1 #3      C2    64   64   63    2     125.569      0.985      0.021      0.015      0.300
 S1   C2 #4      C1    44   63   64    0     109.876      1.396     -0.003     -0.005      0.581
 C1   C2 #4      S1    64   63   44    0     109.876      1.396      0.004      0.005      0.426
 S1   C2 #4      H1    44   63    5    0     121.959     -4.182     -0.003      0.012      0.446
 H1   C2 #4      S1     5   63   44    0     121.959     -4.182      0.001      0.000     -0.015
 C1   C2 #4      H1    64   63    5    0     128.165     -3.556      0.004     -0.012      0.370
 H1   C2 #4      C1     5   63   64    0     128.165     -3.556      0.001      0.000      0.055
 S1   C3 #5      N1    44   63   66    0     116.357      1.841     -0.001     -0.003      0.542
 N1   C3 #5      S1    66   63   44    0     116.357      1.841      0.002      0.004      0.365
 S1   C3 #5      H2    44   63    5    0     121.366     -4.775     -0.001      0.006      0.446
 H2   C3 #5      S1     5   63   44    0     121.366     -4.775      0.002      0.000     -0.015
 N1   C3 #5      H2    66   63    5    0     122.277     -2.857      0.002     -0.007      0.464
 H2   C3 #5      N1     5   63   66    0     122.277     -2.857      0.002     -0.002      0.110
 C1   C1B #6     N1B   64   64   66    1     119.010      0.943      0.021      0.015      0.300
 N1B  C1B #6     C1    66   64   64    1     119.010      0.943      0.018      0.013      0.300
 C1   C1B #6     C2B   64   64   63    2     125.569      0.985      0.021      0.015      0.300
 C2B  C1B #6     C1    63   64   64    2     125.569      0.985      0.004      0.003      0.300
 N1B  C1B #6     C2B   66   64   63    0     115.421      3.800      0.018      0.014      0.078
 C2B  C1B #6     N1B   63   64   66    0     115.421      3.800      0.004      0.006      0.171
 C1B  N1B #7     C3B   64   66   63    0     109.086      5.307      0.018     -0.042     -0.173
 C3B  N1B #7     C1B   63   66   64    0     109.086      5.307      0.002      0.006      0.213
 C1B  C2B #8     S1B   64   63   44    0     109.876      1.396      0.004      0.005      0.426
 S1B  C2B #8     C1B   44   63   64    0     109.876      1.396     -0.003     -0.005      0.581
 C1B  C2B #8     H3    64   63    5    0     128.165     -3.556      0.004     -0.012      0.370
 H3   C2B #8     C1B    5   63   64    0     128.165     -3.556      0.001      0.000      0.055
 S1B  C2B #8     H3    44   63    5    0     121.959     -4.182     -0.003      0.012      0.446
 H3   C2B #8     S1B    5   63   44    0     121.959     -4.182      0.001      0.000     -0.015
 N1B  C3B #9     S1B   66   63   44    0     116.357      1.841      0.002      0.004      0.365
 S1B  C3B #9     N1B   44   63   66    0     116.357      1.841     -0.001     -0.003      0.542
 N1B  C3B #9     H4    66   63    5    0     122.277     -2.857      0.002     -0.007      0.464
 H4   C3B #9     N1B    5   63   66    0     122.277     -2.857      0.002     -0.002      0.110
 S1B  C3B #9     H4    44   63    5    0     121.366     -4.775     -0.001      0.006      0.446
 H4   C3B #9     S1B    5   63   44    0     121.366     -4.775      0.002      0.000     -0.015
 C2B  S1B #10    C3B   63   44   63    0      89.260      0.765     -0.003     -0.003      0.591
 C3B  S1B #10    C2B   63   44   63    0      89.260      0.765     -0.001     -0.001      0.591

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0474


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C1B #6        66 64 63 64         0.000       0.000      0.040
 N1   C1   C1B  C2 #4         66 64 64 63         0.000       0.000      0.040
 C2   C1   C1B  N1 #2         63 64 64 66         0.000       0.000      0.040
 S1   C2   C1   H1 #11        44 63 64  5         0.000       0.000      0.014
 S1   C2   H1   C1 #3         44 63  5 64         0.000       0.000      0.014
 C1   C2   H1   S1 #1         64 63  5 44         0.000       0.000      0.014
 S1   C3   N1   H2 #12        44 63 66  5         0.000       0.000      0.055
 S1   C3   H2   N1 #2         44 63  5 66         0.000       0.000      0.055
 N1   C3   H2   S1 #1         66 63  5 44         0.000       0.000      0.055
 C1   C1B  N1B  C2B #8        64 64 66 63         0.000       0.000      0.040
 C1   C1B  C2B  N1B #7        64 64 63 66         0.000       0.000      0.040
 N1B  C1B  C2B  C1 #3         66 64 63 64         0.000       0.000      0.040
 C1B  C2B  S1B  H3 #13        64 63 44  5         0.000       0.000      0.014
 C1B  C2B  H3   S1B #10       64 63  5 44         0.000       0.000      0.014
 S1B  C2B  H3   C1B #6        44 63  5 64         0.000       0.000      0.014
 N1B  C3B  S1B  H4 #14        66 63 44  5         0.000       0.000      0.055
 N1B  C3B  H4   S1B #10       66 63  5 44         0.000       0.000      0.055
 S1B  C3B  H4   N1B #7        44 63  5 66         0.000       0.000      0.055

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #4      C1 #3      N1       44  63  64  66     0      -0.001     0.000   0.000   7.000   0.000
 S1   C2 #4      C1 #3      C1B      44  63  64  64     0    -180.000     0.000   0.000   7.000   0.000
 S1   C3 #5      N1 #2      C1       44  63  66  64     0      -0.001     0.000   0.000   7.000   0.000
 N1   C1 #3      C2 #4      H1       66  64  63   5     0    -180.000     0.000   0.000   7.000   0.000
 N1   C1 #3      C1B #6     N1B      66  64  64  66     1    -180.000     0.000   0.000   1.800   0.000
 N1   C1 #3      C1B #6     C2B      66  64  64  63     1       0.000     0.000   0.000   1.800   0.000
 N1   C3 #5      S1 #1      C2       66  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #2      C3 #5      H2       64  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #4      S1 #1      C3       64  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C1   C1B #6     N1B #7     C3B      64  64  66  63     0    -180.000     0.000   0.000   7.000   0.000
 C1   C1B #6     C2B #8     S1B      64  64  63  44     0     179.999     0.000   0.000   7.000   0.000
 C1   C1B #6     C2B #8     H3       64  64  63   5     0       0.000     0.000   0.000   7.000   0.000
 C2   S1 #1      C3 #5      H2       63  44  63   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #3      N1 #2      C3       63  64  66  63     0       0.001     0.000   0.000   7.000   0.000
 C2   C1 #3      C1B #6     N1B      63  64  64  66     1       0.000     0.000   0.000   1.800   0.000
 C2   C1 #3      C1B #6     C2B      63  64  64  63     1     180.000     0.000   0.000   1.800   0.000
 C3   S1 #1      C2 #4      H1       63  44  63   5     0     180.000     0.000   0.000   7.000   0.000
 C3   N1 #2      C1 #3      C1B      63  66  64  64     0     180.000     0.000   0.000   7.000   0.000
 C1B  C1 #3      C2 #4      H1       64  64  63   5     0       0.001     0.000   0.000   7.000   0.000
 C1B  N1B #7     C3B #9     S1B      64  66  63  44     0       0.000     0.000   0.000   7.000   0.000
 C1B  N1B #7     C3B #9     H4       64  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 C1B  C2B #8     S1B #10    C3B      64  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 N1B  C1B #6     C2B #8     S1B      66  64  63  44     0      -0.001     0.000   0.000   7.000   0.000
 N1B  C1B #6     C2B #8     H3       66  64  63   5     0    -180.000     0.000   0.000   7.000   0.000
 N1B  C3B #9     S1B #10    C2B      66  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 C2B  C1B #6     N1B #7     C3B      63  64  66  63     0       0.000     0.000   0.000   7.000   0.000
 C2B  S1B #10    C3B #9     H4       63  44  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C3B  S1B #10    C2B #8     H3       63  44  63   5     0     180.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    12.613     1.913     8.385    -6.472    10.700     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1B #6     S1 #1       3.977   -0.093    0.342   -0.435   -1.124  4.286  0.134 
 C1B #6     C3 #5       3.576    0.096    0.478   -0.382    3.560  4.193  0.068 
 N1B #7     S1 #1       4.628   -0.080    0.022   -0.102    3.210  4.075  0.118 
 N1B #7     N1 #2       3.716   -0.070    0.052   -0.122   21.135  3.620  0.072 
 N1B #7     C2 #4       2.946    1.072    1.919   -0.847    5.169  3.955  0.063 
 C2B #8     S1 #1       5.050   -0.075    0.016   -0.091    0.573  4.286  0.134 
 C2B #8     N1 #2       2.946    1.072    1.919   -0.847    5.169  3.955  0.063 
 C2B #8     C2 #4       3.808   -0.028    0.226   -0.254    0.781  4.193  0.068 
 C2B #8     C3 #5       4.242   -0.067    0.058   -0.126   -1.941  4.193  0.068 
 C3B #9     C1 #3       3.576    0.096    0.478   -0.382    3.560  4.193  0.068 
 C3B #9     C2 #4       4.242   -0.067    0.058   -0.126   -1.941  4.193  0.068 
 S1B #10    N1 #2       4.628   -0.080    0.022   -0.102    3.210  4.075  0.118 
 S1B #10    C1 #3       3.977   -0.093    0.342   -0.435   -1.124  4.286  0.134 
 S1B #10    C2 #4       5.050   -0.075    0.016   -0.091    0.573  4.286  0.134 
 H1 #11     N1 #2       3.378   -0.034    0.032   -0.066   -6.161  3.368  0.034 
 H1 #11     C3 #5       3.472   -0.013    0.074   -0.087    2.419  3.793  0.025 
 H1 #11     C1B #6      2.923    0.263    0.529   -0.266    2.855  3.793  0.025 
 H1 #11     N1B #7      2.807    0.088    0.308   -0.220   -9.857  3.368  0.034 
 H2 #12     C1 #3       3.234    0.035    0.173   -0.139    2.584  3.793  0.025 
 H2 #12     C2 #4       3.472   -0.013    0.074   -0.087   -1.167  3.793  0.025 
 H3 #13     N1 #2       2.807    0.088    0.308   -0.220   -9.857  3.368  0.034 
 H3 #13     C1 #3       2.923    0.263    0.529   -0.266    2.855  3.793  0.025 
 H3 #13     N1B #7      3.378   -0.034    0.032   -0.066   -6.160  3.368  0.034 
 H3 #13     C3B #9      3.472   -0.013    0.074   -0.087    2.419  3.793  0.025 
 H4 #14     C1B #6      3.234    0.035    0.173   -0.139    2.584  3.793  0.025 
 H4 #14     C2B #8      3.472   -0.013    0.074   -0.087   -1.167  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAFFUA

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    S2 #2        44    N1 #3        66    N2 #4        66
 C1 #5        63    C2 #6        63    C3 #7        64    C4 #8        63
 C5 #9        63    C6 #10       64    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   S2 #2       STHI   N1 #3       N5B    N2 #4       N5B 
 C1 #5       C5A    C2 #6       C5A    C3 #7       C5B    C4 #8       C5A 
 C5 #9       C5A    C6 #10      C5B    H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    S2 #2     -0.080    N1 #3     -0.565    N2 #4     -0.565
 C1 #5      0.378    C2 #6     -0.110    C3 #7      0.077    C4 #8      0.378
 C5 #9     -0.110    C6 #10     0.077    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.61979
 
 Bond Stretching          0.69766
 Angle Bending            3.77260
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.16077
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        8.47330
     vdW Attraction      -6.56621
     Net vdW              1.90709
 Electrostatic           33.40321
 
     RMS gradient =  3.53E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         44   63     0      1.726    1.717    0.009     0.020     3.589
 S1 #1      C2 #6         44   63     0      1.713    1.717   -0.004     0.005     3.589
 S2 #2      C4 #8         44   63     0      1.726    1.717    0.009     0.020     3.589
 S2 #2      C5 #9         44   63     0      1.713    1.717   -0.004     0.005     3.589
 N1 #3      C1 #5         66   63     0      1.322    1.313    0.009     0.047     8.326
 N1 #3      C3 #7         66   64     0      1.381    1.369    0.012     0.044     4.456
 N2 #4      C4 #8         66   63     0      1.322    1.313    0.009     0.047     8.326
 N2 #4      C6 #10        66   64     0      1.381    1.369    0.012     0.044     4.456
 C1 #5      C4 #8         63   63     1      1.446    1.412    0.034     0.455     5.729
 C2 #6      C3 #7         63   64     0      1.377    1.377    0.000     0.000     7.118
 C2 #6      H1 #11        63    5     0      1.080    1.080    0.000     0.000     5.531
 C3 #7      H2 #12        64    5     0      1.083    1.080    0.003     0.005     5.506
 C5 #9      C6 #10        63   64     0      1.377    1.377    0.000     0.000     7.118
 C5 #9      H3 #13        63    5     0      1.080    1.080    0.000     0.000     5.531
 C6 #10     H4 #14        64    5     0      1.083    1.080    0.003     0.005     5.506

      TOTAL BOND STRAIN ENERGY =     0.6977


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    63   44   63    0      89.927     88.495      1.432      0.087      1.962
 C4   S2 #2      C5    63   44   63    0      89.927     88.495      1.432      0.087      1.962
 C1   N1 #3      C3    63   66   64    0     110.101    103.779      6.322      1.010      1.206
 C4   N2 #4      C6    63   66   64    0     110.101    103.779      6.322      1.010      1.206
 S1   C1 #5      N1    44   63   66    0     114.712    114.516      0.196      0.001      0.854
 S1   C1 #5      C4    44   63   63    1     121.640    123.341     -1.701      0.057      0.894
 N1   C1 #5      C4    66   63   63    1     123.648    124.689     -1.041      0.022      0.929
 S1   C2 #6      C3    44   63   64    0     109.664    108.480      1.184      0.026      0.853
 S1   C2 #6      H1    44   63    5    0     121.684    126.141     -4.457      0.176      0.393
 C3   C2 #6      H1    64   63    5    0     128.652    131.721     -3.069      0.122      0.577
 N1   C3 #7      C2    66   64   63    0     115.597    111.621      3.976      0.350      1.038
 N1   C3 #7      H2    66   64    5    0     119.240    120.478     -1.238      0.024      0.699
 C2   C3 #7      H2    63   64    5    0     125.163    126.170     -1.007      0.011      0.501
 S2   C4 #8      N2    44   63   66    0     114.712    114.516      0.196      0.001      0.854
 S2   C4 #8      C1    44   63   63    1     121.641    123.341     -1.700      0.057      0.894
 N2   C4 #8      C1    66   63   63    1     123.648    124.689     -1.041      0.022      0.929
 S2   C5 #9      C6    44   63   64    0     109.663    108.480      1.183      0.026      0.853
 S2   C5 #9      H3    44   63    5    0     121.685    126.141     -4.456      0.176      0.393
 C6   C5 #9      H3    64   63    5    0     128.652    131.721     -3.069      0.122      0.577
 N2   C6 #10     C5    66   64   63    0     115.597    111.621      3.976      0.350      1.038
 N2   C6 #10     H4    66   64    5    0     119.240    120.478     -1.238      0.024      0.699
 C5   C6 #10     H4    63   64    5    0     125.163    126.170     -1.007      0.011      0.501

     TOTAL ANGLE STRAIN ENERGY =     3.7726


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    63   44   63    0      89.927      1.432      0.009      0.019      0.591
 C2   S1 #1      C1    63   44   63    0      89.927      1.432     -0.004     -0.009      0.591
 C4   S2 #2      C5    63   44   63    0      89.927      1.432      0.009      0.019      0.591
 C5   S2 #2      C4    63   44   63    0      89.927      1.432     -0.004     -0.009      0.591
 C1   N1 #3      C3    63   66   64    0     110.101      6.322      0.009      0.030      0.213
 C3   N1 #3      C1    64   66   63    0     110.101      6.322      0.012     -0.033     -0.173
 C4   N2 #4      C6    63   66   64    0     110.101      6.322      0.009      0.030      0.213
 C6   N2 #4      C4    64   66   63    0     110.101      6.322      0.012     -0.033     -0.173
 S1   C1 #5      N1    44   63   66    0     114.712      0.196      0.009      0.002      0.542
 N1   C1 #5      S1    66   63   44    0     114.712      0.196      0.009      0.002      0.365
 S1   C1 #5      C4    44   63   63    2     121.640     -1.701      0.009     -0.019      0.500
 C4   C1 #5      S1    63   63   44    2     121.640     -1.701      0.034     -0.044      0.300
 N1   C1 #5      C4    66   63   63    1     123.648     -1.041      0.009     -0.007      0.300
 C4   C1 #5      N1    63   63   66    1     123.648     -1.041      0.034     -0.027      0.300
 S1   C2 #6      C3    44   63   64    0     109.664      1.184     -0.004     -0.008      0.581
 C3   C2 #6      S1    64   63   44    0     109.664      1.184      0.000     -0.001      0.426
 S1   C2 #6      H1    44   63    5    0     121.684     -4.457     -0.004      0.022      0.446
 H1   C2 #6      S1     5   63   44    0     121.684     -4.457      0.000      0.000     -0.015
 C3   C2 #6      H1    64   63    5    0     128.652     -3.069      0.000      0.001      0.370
 H1   C2 #6      C3     5   63   64    0     128.652     -3.069      0.000      0.000      0.055
 N1   C3 #7      C2    66   64   63    0     115.597      3.976      0.012      0.009      0.078
 C2   C3 #7      N1    63   64   66    0     115.597      3.976      0.000     -0.001      0.171
 N1   C3 #7      H2    66   64    5    0     119.240     -1.238      0.012     -0.017      0.452
 H2   C3 #7      N1     5   64   66    0     119.240     -1.238      0.003     -0.001      0.113
 C2   C3 #7      H2    63   64    5    0     125.163     -1.007      0.000      0.000      0.345
 H2   C3 #7      C2     5   64   63    0     125.163     -1.007      0.003     -0.001      0.086
 S2   C4 #8      N2    44   63   66    0     114.712      0.196      0.009      0.002      0.542
 N2   C4 #8      S2    66   63   44    0     114.712      0.196      0.009      0.002      0.365
 S2   C4 #8      C1    44   63   63    2     121.641     -1.700      0.009     -0.019      0.500
 C1   C4 #8      S2    63   63   44    2     121.641     -1.700      0.034     -0.044      0.300
 N2   C4 #8      C1    66   63   63    1     123.648     -1.041      0.009     -0.007      0.300
 C1   C4 #8      N2    63   63   66    1     123.648     -1.041      0.034     -0.027      0.300
 S2   C5 #9      C6    44   63   64    0     109.663      1.183     -0.004     -0.008      0.581
 C6   C5 #9      S2    64   63   44    0     109.663      1.183      0.000     -0.001      0.426
 S2   C5 #9      H3    44   63    5    0     121.685     -4.456     -0.004      0.022      0.446
 H3   C5 #9      S2     5   63   44    0     121.685     -4.456      0.000      0.000     -0.015
 C6   C5 #9      H3    64   63    5    0     128.652     -3.069      0.000      0.001      0.370
 H3   C5 #9      C6     5   63   64    0     128.652     -3.069      0.000      0.000      0.055
 N2   C6 #10     C5    66   64   63    0     115.597      3.976      0.012      0.009      0.078
 C5   C6 #10     N2    63   64   66    0     115.597      3.976      0.000     -0.001      0.171
 N2   C6 #10     H4    66   64    5    0     119.240     -1.238      0.012     -0.017      0.452
 H4   C6 #10     N2     5   64   66    0     119.240     -1.238      0.003     -0.001      0.113
 C5   C6 #10     H4    63   64    5    0     125.163     -1.007      0.000      0.000      0.345
 H4   C6 #10     C5     5   64   63    0     125.163     -1.007      0.003     -0.001      0.086

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1608


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   C4 #8         44 63 66 63         0.000       0.000      0.050
 S1   C1   C4   N1 #3         44 63 63 66         0.000       0.000      0.050
 N1   C1   C4   S1 #1         66 63 63 44         0.000       0.000      0.050
 S1   C2   C3   H1 #11        44 63 64  5         0.000       0.000      0.014
 S1   C2   H1   C3 #7         44 63  5 64         0.000       0.000      0.014
 C3   C2   H1   S1 #1         64 63  5 44         0.000       0.000      0.014
 N1   C3   C2   H2 #12        66 64 63  5         0.000       0.000      0.043
 N1   C3   H2   C2 #6         66 64  5 63         0.000       0.000      0.043
 C2   C3   H2   N1 #3         63 64  5 66         0.000       0.000      0.043
 S2   C4   N2   C1 #5         44 63 66 63         0.000       0.000      0.050
 S2   C4   C1   N2 #4         44 63 63 66         0.000       0.000      0.050
 N2   C4   C1   S2 #2         66 63 63 44         0.000       0.000      0.050
 S2   C5   C6   H3 #13        44 63 64  5         0.000       0.000      0.014
 S2   C5   H3   C6 #10        44 63  5 64         0.000       0.000      0.014
 C6   C5   H3   S2 #2         64 63  5 44         0.000       0.000      0.014
 N2   C6   C5   H4 #14        66 64 63  5         0.000       0.000      0.043
 N2   C6   H4   C5 #9         66 64  5 63         0.000       0.000      0.043
 C5   C6   H4   N2 #4         63 64  5 66         0.000       0.000      0.043

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      N1 #3      C3       44  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 S1   C1 #5      C4 #8      S2       44  63  63  44     1     180.000     0.000   0.000   1.800   0.000
 S1   C1 #5      C4 #8      N2       44  63  63  66     1       0.000     0.000   0.000   1.800   0.000
 S1   C2 #6      C3 #7      N1       44  63  64  66     0       0.000     0.000   0.000   7.000   0.000
 S1   C2 #6      C3 #7      H2       44  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 S2   C4 #8      N2 #4      C6       44  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 S2   C4 #8      C1 #5      N1       44  63  63  66     1       0.000     0.000   0.000   1.800   0.000
 S2   C5 #9      C6 #10     N2       44  63  64  66     0       0.001     0.000   0.000   7.000   0.000
 S2   C5 #9      C6 #10     H4       44  63  64   5     0    -180.000     0.000   0.000   7.000   0.000
 N1   C1 #5      S1 #1      C2       66  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #5      C4 #8      N2       66  63  63  66     1    -180.000     0.000   0.000   1.800   0.000
 N1   C3 #7      C2 #6      H1       66  64  63   5     0     179.999     0.000   0.000   7.000   0.000
 N2   C4 #8      S2 #2      C5       66  63  44  63     0       0.000     0.000   0.000   7.000   0.000
 N2   C6 #10     C5 #9      H3       66  64  63   5     0     179.999     0.000   0.000   7.000   0.000
 C1   S1 #1      C2 #6      C3       63  44  63  64     0       0.000     0.000   0.000   7.000   0.000
 C1   S1 #1      C2 #6      H1       63  44  63   5     0    -179.999     0.000   0.000   7.000   0.000
 C1   N1 #3      C3 #7      C2       63  66  64  63     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #3      C3 #7      H2       63  66  64   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C4 #8      S2 #2      C5       63  63  44  63     0    -180.000     0.000   0.000   7.000   0.000
 C1   C4 #8      N2 #4      C6       63  63  66  64     0    -180.000     0.000   0.000   7.000   0.000
 C2   S1 #1      C1 #5      C4       63  44  63  63     0    -180.000     0.000   0.000   7.000   0.000
 C3   N1 #3      C1 #5      C4       64  66  63  63     0     180.000     0.000   0.000   7.000   0.000
 C4   S2 #2      C5 #9      C6       63  44  63  64     0       0.000     0.000   0.000   7.000   0.000
 C4   S2 #2      C5 #9      H3       63  44  63   5     0    -179.999     0.000   0.000   7.000   0.000
 C4   N2 #4      C6 #10     C5       63  66  64  63     0      -0.001     0.000   0.000   7.000   0.000
 C4   N2 #4      C6 #10     H4       63  66  64   5     0     180.000     0.000   0.000   7.000   0.000
 H1   C2 #6      C3 #7      H2        5  63  64   5     0      -0.001     0.000   0.000   7.000   0.000
 H3   C5 #9      C6 #10     H4        5  63  64   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    35.310     1.907     8.473    -6.566    33.403     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       4.387   -0.268    0.255   -0.522    0.359  4.369  0.268 
 N1 #3      S2 #2       3.106    1.469    2.834   -1.364    3.569  4.075  0.118 
 N2 #4      S1 #1       3.106    1.470    2.834   -1.364    3.569  4.075  0.118 
 N2 #4      N1 #3       3.650   -0.072    0.065   -0.137   21.513  3.620  0.072 
 C2 #6      S2 #2       5.136   -0.069    0.012   -0.081    0.563  4.286  0.134 
 C3 #7      S2 #2       4.481   -0.125    0.075   -0.200   -0.453  4.286  0.134 
 C4 #8      C2 #6       3.851   -0.039    0.197   -0.236   -2.655  4.193  0.068 
 C4 #8      C3 #7       3.606    0.071    0.433   -0.362    1.988  4.193  0.068 
 C5 #9      S1 #1       5.136   -0.069    0.012   -0.081    0.563  4.286  0.134 
 C5 #9      C1 #5       3.851   -0.039    0.197   -0.236   -2.655  4.193  0.068 
 C6 #10     S1 #1       4.480   -0.125    0.075   -0.200   -0.453  4.286  0.134 
 C6 #10     C1 #5       3.606    0.071    0.433   -0.362    1.988  4.193  0.068 
 H1 #11     N1 #3       3.373   -0.034    0.033   -0.067   -6.170  3.368  0.034 
 H1 #11     C1 #5       3.491   -0.015    0.070   -0.084    3.989  3.793  0.025 
 H2 #12     S1 #1       3.589   -0.022    0.138   -0.161   -0.821  3.929  0.044 
 H2 #12     C1 #5       3.221    0.040    0.182   -0.142    4.319  3.793  0.025 
 H2 #12     H1 #11      2.676   -0.006    0.079   -0.085    2.056  2.970  0.022 
 H3 #13     N2 #4       3.373   -0.034    0.033   -0.067   -6.170  3.368  0.034 
 H3 #13     C4 #8       3.491   -0.015    0.070   -0.084    3.989  3.793  0.025 
 H4 #14     S2 #2       3.589   -0.022    0.138   -0.161   -0.821  3.929  0.044 
 H4 #14     C4 #8       3.221    0.040    0.182   -0.142    4.319  3.793  0.025 
 H4 #14     H3 #13      2.676   -0.006    0.079   -0.085    2.056  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAFKAL
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         3    N1 #3        45    N2 #4        53
 N3 #5        47    O1 #6        32    O2 #7        32    O3 #8         7
 O4 #9         6    H1 #10       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=N    C2 #2       COO    N1 #3       NO2    N2 #4       =N= 
 N3 #5       NAZT   O1 #6       O2N    O2 #7       O2N    O3 #8       O=CO
 O4 #9       OC=O   H1 #10      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.178    C2 #2      0.720    N1 #3      0.875    N2 #4      0.357
 N3 #5     -0.370    O1 #6     -0.520    O2 #7     -0.520    O3 #8     -0.570
 O4 #9     -0.650    H1 #10     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    O1 #6      0.000    O2 #7      0.000    O3 #8      0.000
 O4 #9      0.000    H1 #10     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -73.74664
 
 Bond Stretching          0.76721
 Angle Bending            7.92238
 Out-of-Plane Bending     0.02166
 Stretch-Bend            -1.13268
 Bond Torsion
     Rotatable Bonds      4.00311
     Ring Bonds           0.00000
     Total Torsion        4.00311
 Nonbonded
     vdW Repulsion       11.35861
     vdW Attraction      -6.72813
     Net vdW              4.63048
 Electrostatic          -89.95879
 
     RMS gradient =  3.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3    3     1      1.464    1.489   -0.025     0.216     4.418
 C1 #1      N1 #3          3   45     0      1.420    1.440   -0.020     0.130     4.531
 C1 #1      N2 #4          3   53     0      1.310    1.320   -0.010     0.060     7.637
 C2 #2      O3 #8          3    7     0      1.211    1.222   -0.011     0.116    12.950
 C2 #2      O4 #9          3    6     0      1.332    1.355   -0.023     0.233     5.801
 N1 #3      O1 #6         45   32     0      1.235    1.233    0.002     0.003     9.420
 N1 #3      O2 #7         45   32     0      1.236    1.233    0.003     0.005     9.420
 N2 #4      N3 #5         53   47     0      1.142    1.140    0.002     0.003    12.192
 O4 #9      H1 #10         6   24     0      0.982    0.981    0.001     0.001     7.403

      TOTAL BOND STRAIN ENERGY =     0.7672


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1     3    3   45    1     129.215    121.023      8.192      1.275      0.919
 C2   C1 #1      N2     3    3   53    1     115.252    109.169      6.083      0.909      1.170
 N1   C1 #1      N2    45    3   53    0     115.527    105.849      9.678      2.646      1.382
 C1   C2 #2      O3     3    3    7    1     123.413    117.024      6.389      0.786      0.919
 C1   C2 #2      O4     3    3    6    1     111.621    103.030      8.591      1.422      0.935
 O3   C2 #2      O4     7    3    6    0     124.946    124.425      0.521      0.007      1.155
 C1   N1 #3      O1     3   45   32    0     115.492    115.589     -0.097      0.000      1.343
 C1   N1 #3      O2     3   45   32    0     118.350    115.589      2.761      0.220      1.343
 O1   N1 #3      O2    32   45   32    0     126.158    128.036     -1.878      0.115      1.467
 C1   N2 #4      N3     3   53   47    0     178.339    180.000     -1.661      0.035      0.574
 C2   O4 #9      H1     3    6   24    0     105.773    111.948     -6.175      0.508      0.583

     TOTAL ANGLE STRAIN ENERGY =     7.9224


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1     3    3   45    1     129.215      8.192     -0.025     -0.157      0.300
 N1   C1 #1      C2    45    3    3    1     129.215      8.192     -0.020     -0.121      0.300
 C2   C1 #1      N2     3    3   53    1     115.252      6.083     -0.025     -0.116      0.300
 N2   C1 #1      C2    53    3    3    1     115.252      6.083     -0.010     -0.048      0.300
 N1   C1 #1      N2    45    3   53    0     115.527      9.678     -0.020     -0.143      0.300
 N2   C1 #1      N1    53    3   45    0     115.527      9.678     -0.010     -0.076      0.300
 C1   C2 #2      O3     3    3    7    1     123.413      6.389     -0.025      0.038     -0.093
 O3   C2 #2      C1     7    3    3    1     123.413      6.389     -0.011     -0.153      0.866
 C1   C2 #2      O4     3    3    6    1     111.621      8.591     -0.025     -0.036      0.066
 O4   C2 #2      C1     6    3    3    1     111.621      8.591     -0.023     -0.333      0.668
 O3   C2 #2      O4     7    3    6    0     124.946      0.521     -0.011     -0.008      0.578
 O4   C2 #2      O3     6    3    7    0     124.946      0.521     -0.023     -0.015      0.494
 C1   N1 #3      O1     3   45   32    0     115.492     -0.097     -0.020      0.001      0.300
 O1   N1 #3      C1    32   45    3    0     115.492     -0.097      0.002      0.000      0.300
 C1   N1 #3      O2     3   45   32    0     118.350      2.761     -0.020     -0.041      0.300
 O2   N1 #3      C1    32   45    3    0     118.350      2.761      0.003      0.006      0.300
 O1   N1 #3      O2    32   45   32    0     126.158     -1.878      0.002     -0.003      0.300
 O2   N1 #3      O1    32   45   32    0     126.158     -1.878      0.003     -0.004      0.300
 C2   O4 #9      H1     3    6   24    0     105.773     -6.175     -0.023      0.077      0.215
 H1   O4 #9      C2    24    6    3    0     105.773     -6.175      0.001     -0.001      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1327


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   N2 #4          3  3 45 53        -0.848       0.002      0.130
 C2   C1   N2   N1 #3          3  3 53 45         0.727       0.002      0.130
 N1   C1   N2   C2 #2         45  3 53  3        -0.728       0.002      0.130
 C1   C2   O3   O4 #9          3  3  7  6         1.439       0.006      0.127
 C1   C2   O4   O3 #8          3  3  6  7        -1.292       0.005      0.127
 O3   C2   O4   C1 #1          7  3  6  3         1.466       0.006      0.127
 C1   N1   O1   O2 #7          3 45 32 32         0.136       0.000      0.150
 C1   N1   O2   O1 #6          3 45 32 32        -0.139       0.000      0.150
 O1   N1   O2   C1 #1         32 45 32  3         0.151       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0217


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      O4 #9      H1        3   3   6  24     2    -179.245     0.001   1.663   4.073   0.094
 C2   C1 #1      N1 #3      O1        3   3  45  32     2      -0.046     0.000   0.000   1.800   0.000
 C2   C1 #1      N1 #3      O2        3   3  45  32     2    -179.892     0.000   0.000   1.800   0.000
 N1   C1 #1      C2 #2      O3       45   3   3   7     1     -94.338     0.597   0.000   0.600   0.000
 N1   C1 #1      C2 #2      O4       45   3   3   6     1      87.210     0.599   0.000   0.600   0.000
 N2   C1 #1      C2 #2      O3       53   3   3   7     1      84.724     0.595   0.000   0.600   0.000
 N2   C1 #1      C2 #2      O4       53   3   3   6     1     -93.728     0.597   0.000   0.600   0.000
 N2   C1 #1      N1 #3      O1       53   3  45  32     0    -179.106     0.000   0.000   1.800   0.000
 N2   C1 #1      N1 #3      O2       53   3  45  32     0       1.048     0.001   0.000   1.800   0.000
 O3   C2 #2      O4 #9      H1        7   3   6  24     0       2.331     1.614   1.662   6.152  -0.058

   TOTAL TORSION STRAIN ENERGY =     4.0031


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -81.325     4.630    11.359    -6.728   -89.959     4.003

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #5      C2 #2       3.335    0.121    0.532   -0.411  -19.598  3.938  0.070 
 N3 #5      N1 #3       3.333    0.149    0.591   -0.441  -23.831  3.962  0.072 
 O1 #6      C2 #2       2.877    1.014    1.874   -0.860  -31.853  3.823  0.068 
 O1 #6      N2 #4       3.407   -0.025    0.253   -0.278  -13.360  3.767  0.072 
 O2 #7      C2 #2       3.679   -0.064    0.111   -0.175  -25.006  3.823  0.068 
 O2 #7      N2 #4       2.573    3.295    4.981   -1.685  -17.604  3.767  0.072 
 O2 #7      N3 #5       3.286    0.038    0.389   -0.351   19.149  3.767  0.072 
 O3 #8      N1 #3       3.402   -0.008    0.270   -0.278  -35.985  3.805  0.067 
 O3 #8      N2 #4       3.072    0.222    0.705   -0.483  -16.216  3.717  0.070 
 O3 #8      N3 #5       3.936   -0.063    0.033   -0.096   17.570  3.717  0.070 
 O3 #8      O1 #6       3.540   -0.076    0.081   -0.157   27.416  3.559  0.076 
 O4 #9      N1 #3       3.278    0.084    0.460   -0.376  -42.558  3.827  0.069 
 O4 #9      N2 #4       3.073    0.259    0.771   -0.512  -18.486  3.742  0.071 
 O4 #9      N3 #5       3.960   -0.064    0.034   -0.098   19.915  3.742  0.071 
 O4 #9      O1 #6       3.403   -0.066    0.149   -0.216   32.501  3.590  0.076 
 H1 #10     C1 #1       3.145   -0.030    0.060   -0.090    6.954  3.299  0.033 
 H1 #10     O3 #8       2.293   -0.015    0.042   -0.057  -30.289  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAHSOJ

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         2    C2 #3         2    C3 #4         1
 C4 #5        20    C5 #6        20    C6 #7         3    C7 #8         1
 C8 #9         1    C9 #10       41    C10 #11       1    C11 #12       1
 C12 #13       3    O1 #14        7    O2 #15        6    S1 #16       15
 O3 #17       32    O4 #18       32    N2 #19       40    N3 #20        9
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32       5
 H13 #33       5    H14 #34      21    H15 #35      28    H16 #36      27
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       C=C    C2 #3       C=C    C3 #4       CR  
 C4 #5       CR4R   C5 #6       CR4R   C6 #7       C=ON   C7 #8       CR  
 C8 #9       CR     C9 #10      CO2M   C10 #11     CR     C11 #12     CR  
 C12 #13     C=N    O1 #14      O=CN   O2 #15      OR     S1 #16      S   
 O3 #17      O2CM   O4 #18      O2CM   N2 #19      NC=N   N3 #20      N=C 
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HC  
 H13 #33     HC     H14 #34     HOR    H15 #35     HNCN   H16 #36     HN=C
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.394    C1 #2     -0.141    C2 #3     -0.037    C3 #4      0.138
 C4 #5      0.225    C5 #6      0.053    C6 #7      0.577    C7 #8      0.280
 C8 #9      0.000    C9 #10     1.050    C10 #11    0.230    C11 #12    0.369
 C12 #13    0.440    O1 #14    -0.570    O2 #15    -0.680    S1 #16    -0.331
 O3 #17    -0.900    O4 #18    -0.900    N2 #19    -0.819    N3 #20    -0.850
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.060    H14 #34    0.400    H15 #35    0.400    H16 #36    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 C12 #13    0.000    O1 #14     0.000    O2 #15     0.000    S1 #16     0.000
 O3 #17    -0.500    O4 #18    -0.500    N2 #19     0.000    N3 #20     0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H16 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     29.28905
 
 Bond Stretching          2.45816
 Angle Bending           13.03751
 Out-of-Plane Bending    -4.53591
 Stretch-Bend            -0.94198
 Bond Torsion
     Rotatable Bonds      4.51319
     Ring Bonds          23.50102
     Total Torsion       28.01421
 Nonbonded
     vdW Repulsion       47.69986
     vdW Attraction     -33.90095
     Net vdW             13.79891
 Electrostatic          -22.54184
 
     RMS gradient =  9.14E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    2     0      1.392    1.362    0.030     0.392     6.329
 N1 #1      C4 #5         10   20     0      1.485    1.456    0.029     0.248     4.240
 N1 #1      C6 #7         10    3     0      1.370    1.369    0.001     0.000     5.829
 C1 #2      C2 #3          2    2     0      1.343    1.333    0.010     0.067     9.505
 C1 #2      C9 #10         2   41     0      1.549    1.505    0.044     0.475     3.746
 C2 #3      C3 #4          2    1     0      1.501    1.482    0.019     0.118     4.539
 C2 #3      S1 #16         2   15     0      1.723    1.720    0.003     0.003     3.896
 C3 #4      C4 #5          1   20     0      1.524    1.504    0.020     0.131     4.650
 C3 #4      H1 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #4      H2 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #5      C5 #6         20   20     0      1.552    1.526    0.026     0.175     3.663
 C4 #5      H3 #23        20    5     0      1.098    1.093    0.005     0.009     4.852
 C5 #6      C6 #7         20    3     0      1.540    1.530    0.010     0.021     3.298
 C5 #6      C7 #8         20    1     0      1.517    1.504    0.013     0.056     4.650
 C5 #6      H4 #24        20    5     0      1.098    1.093    0.005     0.010     4.852
 C6 #7      O1 #14         3    7     0      1.210    1.222   -0.012     0.134    12.950
 C7 #8      C8 #9          1    1     0      1.522    1.508    0.014     0.062     4.258
 C7 #8      O2 #15         1    6     0      1.431    1.418    0.013     0.057     5.047
 C7 #8      H5 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #9      H6 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #9      H7 #27         1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #9      H8 #28         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #10     O3 #17        41   32     0      1.263    1.261    0.002     0.003     9.756
 C9 #10     O4 #18        41   32     0      1.266    1.261    0.005     0.020     9.756
 C10 #11    C11 #12        1    1     0      1.532    1.508    0.024     0.169     4.258
 C10 #11    S1 #16         1   15     0      1.830    1.805    0.025     0.123     2.893
 C10 #11    H9 #29         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #11    H10 #30        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C11 #12    N2 #19         1   40     0      1.460    1.446    0.014     0.065     4.922
 C11 #12    H11 #31        1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #12    H12 #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #13    N2 #19         3   40     0      1.359    1.370   -0.011     0.054     6.110
 C12 #13    N3 #20         3    9     0      1.283    1.290   -0.007     0.032    10.077
 C12 #13    H13 #33        3    5     0      1.103    1.101    0.002     0.002     4.650
 O2 #15     H14 #34        6   21     0      0.973    0.972    0.001     0.000     7.794
 N2 #19     H15 #35       40   28     0      1.019    1.018    0.001     0.001     6.576
 N3 #20     H16 #36        9   27     0      1.022    1.026   -0.004     0.007     6.230

      TOTAL BOND STRAIN ENERGY =     2.4582


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     2   10   20    0     107.745    111.544     -3.799      0.368      1.132
 C1   N1 #1      C6     2   10    3    0     120.715    120.703      0.012      0.000      1.000
 C4   N1 #1      C6    20   10    3    4      94.620     93.349      1.271      0.048      1.371
 N1   C1 #2      C2    10    2    2    0     112.392    120.828     -8.436      1.657      1.003
 N1   C1 #2      C9    10    2   41    0     121.827    120.000      1.827      0.069      0.951
 C2   C1 #2      C9     2    2   41    0     125.752    110.442     15.310      1.982      0.432
 C1   C2 #3      C3     2    2    1    0     110.682    122.141    -11.459      2.089      0.672
 C1   C2 #3      S1     2    2   15    0     129.972    121.553      8.419      1.362      0.931
 C3   C2 #3      S1     1    2   15    0     119.246    119.465     -0.219      0.001      0.939
 C2   C3 #4      C4     2    1   20    0     102.780    107.448     -4.668      0.519      1.053
 C2   C3 #4      H1     2    1    5    0     112.039    110.292      1.747      0.042      0.632
 C2   C3 #4      H2     2    1    5    0     110.698    110.292      0.406      0.002      0.632
 C4   C3 #4      H1    20    1    5    0     111.601    111.000      0.601      0.006      0.706
 C4   C3 #4      H2    20    1    5    0     110.641    111.000     -0.359      0.002      0.706
 H1   C3 #4      H2     5    1    5    0     108.993    108.836      0.157      0.000      0.516
 N1   C4 #5      C3    10   20    1    0     106.279    110.057     -3.778      0.353      1.100
 N1   C4 #5      C5    10   20   20    4      87.395     87.497     -0.102      0.000      1.468
 N1   C4 #5      H3    10   20    5    0     110.664    112.010     -1.346      0.027      0.663
 C3   C4 #5      C5     1   20   20    0     121.533    113.313      8.220      0.701      0.502
 C3   C4 #5      H3     1   20    5    0     112.606    114.057     -1.451      0.019      0.417
 C5   C4 #5      H3    20   20    5    0     114.547    113.940      0.607      0.005      0.564
 C4   C5 #6      C6    20   20    3    4      85.555     88.961     -3.406      0.397      1.524
 C4   C5 #6      C7    20   20    1    0     115.636    113.313      2.323      0.058      0.502
 C4   C5 #6      H4    20   20    5    0     113.320    113.940     -0.620      0.005      0.564
 C6   C5 #6      C7     3   20    1    0     114.991    114.940      0.051      0.000      0.906
 C6   C5 #6      H4     3   20    5    0     111.912    112.989     -1.077      0.016      0.624
 C7   C5 #6      H4     1   20    5    0     112.762    114.057     -1.295      0.015      0.417
 N1   C6 #7      C5    10    3   20    4      92.182     92.724     -0.542      0.009      1.338
 N1   C6 #7      O1    10    3    7    0     133.656    127.152      6.504      0.803      0.907
 C5   C6 #7      O1    20    3    7    0     134.159    129.492      4.667      0.329      0.713
 C5   C7 #8      C8    20    1    1    0     110.929    108.659      2.270      0.114      1.021
 C5   C7 #8      O2    20    1    6    0     108.323    108.202      0.121      0.000      1.293
 C5   C7 #8      H5    20    1    5    0     111.222    111.000      0.222      0.001      0.706
 C8   C7 #8      O2     1    1    6    0     108.662    108.133      0.529      0.006      0.992
 C8   C7 #8      H5     1    1    5    0     109.973    110.549     -0.576      0.005      0.636
 O2   C7 #8      H5     6    1    5    0     107.623    108.577     -0.954      0.016      0.781
 C7   C8 #9      H6     1    1    5    0     110.545    110.549     -0.004      0.000      0.636
 C7   C8 #9      H7     1    1    5    0     111.695    110.549      1.146      0.018      0.636
 C7   C8 #9      H8     1    1    5    0     110.951    110.549      0.402      0.002      0.636
 H6   C8 #9      H7     5    1    5    0     108.455    108.836     -0.381      0.002      0.516
 H6   C8 #9      H8     5    1    5    0     106.753    108.836     -2.083      0.050      0.516
 H7   C8 #9      H8     5    1    5    0     108.268    108.836     -0.568      0.004      0.516
 C1   C9 #10     O3     2   41   32    0     115.395    115.461     -0.066      0.000      1.309
 C1   C9 #10     O4     2   41   32    0     114.445    115.461     -1.016      0.030      1.309
 O3   C9 #10     O4    32   41   32    0     130.008    130.600     -0.592      0.009      1.181
 C11  C10 #11    S1     1    1   15    0     111.044    107.397      3.647      0.211      0.743
 C11  C10 #11    H9     1    1    5    0     109.641    110.549     -0.908      0.012      0.636
 C11  C10 #11    H10    1    1    5    0     107.944    110.549     -2.605      0.096      0.636
 S1   C10 #11    H9    15    1    5    0     109.352    109.609     -0.257      0.001      0.576
 S1   C10 #11    H10   15    1    5    0     109.603    109.609     -0.006      0.000      0.576
 H9   C10 #11    H10    5    1    5    0     109.226    108.836      0.390      0.002      0.516
 C10  C11 #12    N2     1    1   40    0     111.511    108.678      2.833      0.195      1.130
 C10  C11 #12    H11    1    1    5    0     110.226    110.549     -0.323      0.001      0.636
 C10  C11 #12    H12    1    1    5    0     108.429    110.549     -2.120      0.064      0.636
 N2   C11 #12    H11   40    1    5    0     109.629    109.870     -0.241      0.001      0.719
 N2   C11 #12    H12   40    1    5    0     109.427    109.870     -0.443      0.003      0.719
 H11  C11 #12    H12    5    1    5    0     107.523    108.836     -1.313      0.020      0.516
 N2   C12 #13    N3    40    3    9    0     128.356    128.078      0.278      0.001      0.844
 N2   C12 #13    H13   40    3    5    0     112.435    111.684      0.751      0.012      0.959
 N3   C12 #13    H13    9    3    5    0     119.203    119.491     -0.288      0.001      0.623
 C7   O2 #15     H14    1    6   21    0     107.124    106.503      0.621      0.007      0.793
 C2   S1 #16     C10    2   15    1    0     102.299     97.853      4.446      0.555      1.321
 C11  N2 #19     C12    1   40    3    0     124.078    118.319      5.759      0.703      1.007
 C11  N2 #19     H15    1   40   28    0     111.511    112.374     -0.863      0.011      0.689
 C12  N2 #19     H15    3   40   28    0     115.211    114.808      0.403      0.002      0.700
 C12  N3 #20     H16    3    9   27    0     108.895    108.779      0.116      0.000      0.818

     TOTAL ANGLE STRAIN ENERGY =    13.0375


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     2   10   20    0     107.745     -3.799      0.030     -0.087      0.300
 C4   N1 #1      C1    20   10    2    0     107.745     -3.799      0.029     -0.084      0.300
 C1   N1 #1      C6     2   10    3    0     120.715      0.012      0.030      0.000      0.300
 C6   N1 #1      C1     3   10    2    0     120.715      0.012      0.001      0.000      0.300
 C4   N1 #1      C6    20   10    3    4      94.620      1.271      0.029      0.028      0.300
 C6   N1 #1      C4     3   10   20    4      94.620      1.271      0.001      0.001      0.300
 N1   C1 #2      C2    10    2    2    0     112.392     -8.436      0.030     -0.192      0.300
 C2   C1 #2      N1     2    2   10    0     112.392     -8.436      0.010     -0.064      0.300
 N1   C1 #2      C9    10    2   41    0     121.827      1.827      0.030      0.042      0.300
 C9   C1 #2      N1    41    2   10    0     121.827      1.827      0.044      0.060      0.300
 C2   C1 #2      C9     2    2   41    0     125.752     15.310      0.010      0.073      0.191
 C9   C1 #2      C2    41    2    2    0     125.752     15.310      0.044     -0.079     -0.047
 C1   C2 #3      C3     2    2    1    0     110.682    -11.459      0.010     -0.060      0.207
 C3   C2 #3      C1     1    2    2    0     110.682    -11.459      0.019     -0.113      0.203
 C1   C2 #3      S1     2    2   15    0     129.972      8.419      0.010      0.063      0.300
 S1   C2 #3      C1    15    2    2    0     129.972      8.419      0.003      0.035      0.500
 C3   C2 #3      S1     1    2   15    0     119.246     -0.219      0.019     -0.003      0.300
 S1   C2 #3      C3    15    2    1    0     119.246     -0.219      0.003     -0.001      0.500
 C2   C3 #4      C4     2    1   20    0     102.780     -4.668      0.019     -0.068      0.300
 C4   C3 #4      C2    20    1    2    0     102.780     -4.668      0.020     -0.071      0.300
 C2   C3 #4      H1     2    1    5    0     112.039      1.747      0.019      0.020      0.234
 H1   C3 #4      C2     5    1    2    0     112.039      1.747      0.002      0.001      0.088
 C2   C3 #4      H2     2    1    5    0     110.698      0.406      0.019      0.005      0.234
 H2   C3 #4      C2     5    1    2    0     110.698      0.406      0.003      0.000      0.088
 C4   C3 #4      H1    20    1    5    0     111.601      0.601      0.020      0.010      0.327
 H1   C3 #4      C4     5    1   20    0     111.601      0.601      0.002      0.000      0.069
 C4   C3 #4      H2    20    1    5    0     110.641     -0.359      0.020     -0.006      0.327
 H2   C3 #4      C4     5    1   20    0     110.641     -0.359      0.003      0.000      0.069
 H1   C3 #4      H2     5    1    5    0     108.993      0.157      0.002      0.000      0.115
 H2   C3 #4      H1     5    1    5    0     108.993      0.157      0.003      0.000      0.115
 N1   C4 #5      C3    10   20    1    0     106.279     -3.778      0.029     -0.084      0.300
 C3   C4 #5      N1     1   20   10    0     106.279     -3.778      0.020     -0.057      0.300
 N1   C4 #5      C5    10   20   20    4      87.395     -0.102      0.029     -0.002      0.300
 C5   C4 #5      N1    20   20   10    4      87.395     -0.102      0.026     -0.002      0.300
 N1   C4 #5      H3    10   20    5    0     110.664     -1.346      0.029     -0.030      0.300
 H3   C4 #5      N1     5   20   10    0     110.664     -1.346      0.005     -0.002      0.100
 C3   C4 #5      C5     1   20   20    0     121.533      8.220      0.020      0.075      0.179
 C5   C4 #5      C3    20   20    1    0     121.533      8.220      0.026      0.002      0.004
 C3   C4 #5      H3     1   20    5    0     112.606     -1.451      0.020     -0.021      0.290
 H3   C4 #5      C3     5   20    1    0     112.606     -1.451      0.005     -0.002      0.098
 C5   C4 #5      H3    20   20    5    0     114.547      0.607      0.026      0.003      0.079
 H3   C4 #5      C5     5   20   20    0     114.547      0.607      0.005      0.001      0.101
 C4   C5 #6      C6    20   20    3    4      85.555     -3.406      0.026     -0.099      0.437
 C6   C5 #6      C4     3   20   20    4      85.555     -3.406      0.010     -0.050      0.607
 C4   C5 #6      C7    20   20    1    0     115.636      2.323      0.026      0.001      0.004
 C7   C5 #6      C4     1   20   20    0     115.636      2.323      0.013      0.014      0.179
 C4   C5 #6      H4    20   20    5    0     113.320     -0.620      0.026     -0.003      0.079
 H4   C5 #6      C4     5   20   20    0     113.320     -0.620      0.005     -0.001      0.101
 C6   C5 #6      C7     3   20    1    0     114.991      0.051      0.010      0.000      0.300
 C7   C5 #6      C6     1   20    3    0     114.991      0.051      0.013      0.001      0.300
 C6   C5 #6      H4     3   20    5    0     111.912     -1.077      0.010      0.001     -0.049
 H4   C5 #6      C6     5   20    3    0     111.912     -1.077      0.005     -0.002      0.171
 C7   C5 #6      H4     1   20    5    0     112.762     -1.295      0.013     -0.012      0.290
 H4   C5 #6      C7     5   20    1    0     112.762     -1.295      0.005     -0.002      0.098
 N1   C6 #7      C5    10    3   20    4      92.182     -0.542      0.001      0.000      0.300
 C5   C6 #7      N1    20    3   10    4      92.182     -0.542      0.010     -0.004      0.300
 N1   C6 #7      O1    10    3    7    0     133.656      6.504      0.001      0.003      0.353
 O1   C6 #7      N1     7    3   10    0     133.656      6.504     -0.012     -0.149      0.771
 C5   C6 #7      O1    20    3    7    0     134.159      4.667      0.010     -0.020     -0.181
 O1   C6 #7      C5     7    3   20    0     134.159      4.667     -0.012     -0.120      0.865
 C5   C7 #8      C8    20    1    1    0     110.929      2.270      0.013      0.023      0.300
 C8   C7 #8      C5     1    1   20    0     110.929      2.270      0.014      0.025      0.300
 C5   C7 #8      O2    20    1    6    0     108.323      0.121      0.013      0.001      0.300
 O2   C7 #8      C5     6    1   20    0     108.323      0.121      0.013      0.001      0.300
 C5   C7 #8      H5    20    1    5    0     111.222      0.222      0.013      0.002      0.327
 H5   C7 #8      C5     5    1   20    0     111.222      0.222      0.003      0.000      0.069
 C8   C7 #8      O2     1    1    6    0     108.662      0.529      0.014      0.003      0.173
 O2   C7 #8      C8     6    1    1    0     108.662      0.529      0.013      0.007      0.417
 C8   C7 #8      H5     1    1    5    0     109.973     -0.576      0.014     -0.005      0.227
 H5   C7 #8      C8     5    1    1    0     109.973     -0.576      0.003      0.000      0.070
 O2   C7 #8      H5     6    1    5    0     107.623     -0.954      0.013     -0.013      0.436
 H5   C7 #8      O2     5    1    6    0     107.623     -0.954      0.003      0.000      0.013
 C7   C8 #9      H6     1    1    5    0     110.545     -0.004      0.014      0.000      0.227
 H6   C8 #9      C7     5    1    1    0     110.545     -0.004      0.002      0.000      0.070
 C7   C8 #9      H7     1    1    5    0     111.695      1.146      0.014      0.009      0.227
 H7   C8 #9      C7     5    1    1    0     111.695      1.146      0.001      0.000      0.070
 C7   C8 #9      H8     1    1    5    0     110.951      0.402      0.014      0.003      0.227
 H8   C8 #9      C7     5    1    1    0     110.951      0.402      0.003      0.000      0.070
 H6   C8 #9      H7     5    1    5    0     108.455     -0.381      0.002      0.000      0.115
 H7   C8 #9      H6     5    1    5    0     108.455     -0.381      0.001      0.000      0.115
 H6   C8 #9      H8     5    1    5    0     106.753     -2.083      0.002     -0.001      0.115
 H8   C8 #9      H6     5    1    5    0     106.753     -2.083      0.003     -0.002      0.115
 H7   C8 #9      H8     5    1    5    0     108.268     -0.568      0.001      0.000      0.115
 H8   C8 #9      H7     5    1    5    0     108.268     -0.568      0.003      0.000      0.115
 C1   C9 #10     O3     2   41   32    0     115.395     -0.066      0.044     -0.004      0.594
 O3   C9 #10     C1    32   41    2    0     115.395     -0.066      0.002      0.000      0.969
 C1   C9 #10     O4     2   41   32    0     114.445     -1.016      0.044     -0.066      0.594
 O4   C9 #10     C1    32   41    2    0     114.445     -1.016      0.005     -0.013      0.969
 O3   C9 #10     O4    32   41   32    0     130.008     -0.592      0.002     -0.002      0.652
 O4   C9 #10     O3    32   41   32    0     130.008     -0.592      0.005     -0.005      0.652
 C11  C10 #11    S1     1    1   15    0     111.044      3.647      0.024      0.031      0.139
 S1   C10 #11    C11   15    1    1    0     111.044      3.647      0.025      0.049      0.217
 C11  C10 #11    H9     1    1    5    0     109.641     -0.908      0.024     -0.012      0.227
 H9   C10 #11    C11    5    1    1    0     109.641     -0.908      0.002      0.000      0.070
 C11  C10 #11    H10    1    1    5    0     107.944     -2.605      0.024     -0.036      0.227
 H10  C10 #11    C11    5    1    1    0     107.944     -2.605     -0.001      0.000      0.070
 S1   C10 #11    H9    15    1    5    0     109.352     -0.257      0.025     -0.004      0.255
 H9   C10 #11    S1     5    1   15    0     109.352     -0.257      0.002      0.000      0.018
 S1   C10 #11    H10   15    1    5    0     109.603     -0.006      0.025      0.000      0.255
 H10  C10 #11    S1     5    1   15    0     109.603     -0.006     -0.001      0.000      0.018
 H9   C10 #11    H10    5    1    5    0     109.226      0.390      0.002      0.000      0.115
 H10  C10 #11    H9     5    1    5    0     109.226      0.390     -0.001      0.000      0.115
 C10  C11 #12    N2     1    1   40    0     111.511      2.833      0.024      0.051      0.300
 N2   C11 #12    C10   40    1    1    0     111.511      2.833      0.014      0.029      0.300
 C10  C11 #12    H11    1    1    5    0     110.226     -0.323      0.024     -0.004      0.227
 H11  C11 #12    C10    5    1    1    0     110.226     -0.323      0.004      0.000      0.070
 C10  C11 #12    H12    1    1    5    0     108.429     -2.120      0.024     -0.029      0.227
 H12  C11 #12    C10    5    1    1    0     108.429     -2.120      0.003     -0.001      0.070
 N2   C11 #12    H11   40    1    5    0     109.629     -0.241      0.014     -0.003      0.335
 H11  C11 #12    N2     5    1   40    0     109.629     -0.241      0.004      0.000      0.023
 N2   C11 #12    H12   40    1    5    0     109.427     -0.443      0.014     -0.005      0.335
 H12  C11 #12    N2     5    1   40    0     109.427     -0.443      0.003      0.000      0.023
 H11  C11 #12    H12    5    1    5    0     107.523     -1.313      0.004     -0.001      0.115
 H12  C11 #12    H11    5    1    5    0     107.523     -1.313      0.003     -0.001      0.115
 N2   C12 #13    N3    40    3    9    0     128.356      0.278     -0.011     -0.002      0.260
 N3   C12 #13    N2     9    3   40    0     128.356      0.278     -0.007     -0.003      0.680
 N2   C12 #13    H13   40    3    5    0     112.435      0.751     -0.011     -0.014      0.685
 H13  C12 #13    N2     5    3   40    0     112.435      0.751      0.002      0.000      0.087
 N3   C12 #13    H13    9    3    5    0     119.203     -0.288     -0.007      0.003      0.669
 H13  C12 #13    N3     5    3    9    0     119.203     -0.288      0.002      0.000      0.037
 C7   O2 #15     H14    1    6   21    0     107.124      0.621      0.013      0.005      0.256
 H14  O2 #15     C7    21    6    1    0     107.124      0.621      0.001      0.000      0.143
 C2   S1 #16     C10    2   15    1    0     102.299      4.446      0.003      0.011      0.300
 C10  S1 #16     C2     1   15    2    0     102.299      4.446      0.025      0.083      0.300
 C11  N2 #19     C12    1   40    3    0     124.078      5.759      0.014      0.060      0.300
 C12  N2 #19     C11    3   40    1    0     124.078      5.759     -0.011     -0.048      0.300
 C11  N2 #19     H15    1   40   28    0     111.511     -0.863      0.014     -0.007      0.238
 H15  N2 #19     C11   28   40    1    0     111.511     -0.863      0.001      0.000      0.091
 C12  N2 #19     H15    3   40   28    0     115.211      0.403     -0.011     -0.003      0.228
 H15  N2 #19     C12   28   40    3    0     115.211      0.403      0.001      0.000      0.104
 C12  N3 #20     H16    3    9   27    0     108.895      0.116     -0.007     -0.001      0.464
 H16  N3 #20     C12   27    9    3    0     108.895      0.116     -0.004      0.000      0.222

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9420


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C6 #7          2 10 20  3        55.403      -1.346     -0.020
 C1   N1   C6   C4 #5          2 10  3 20       -65.773      -1.897     -0.020
 C4   N1   C6   C1 #2         20 10  3  2        51.865      -1.179     -0.020
 N1   C1   C2   C9 #10        10  2  2 41        -1.560       0.001      0.020
 N1   C1   C9   C2 #3         10  2 41  2         1.698       0.001      0.020
 C2   C1   C9   N1 #1          2  2 41 10        -1.777       0.001      0.020
 C1   C2   C3   S1 #16         2  2  1 15        -2.848       0.004      0.020
 C1   C2   S1   C3 #4          2  2 15  1         3.477       0.005      0.020
 C3   C2   S1   C1 #2          1  2 15  2        -3.054       0.004      0.020
 N1   C6   C5   O1 #14        10  3 20  7        -0.425       0.001      0.129
 N1   C6   O1   C5 #6         10  3  7 20         0.587       0.001      0.129
 C5   C6   O1   N1 #1         20  3  7 10        -0.592       0.001      0.129
 C1   C9   O3   O4 #18         2 41 32 32         3.665       0.047      0.161
 C1   C9   O4   O3 #17         2 41 32 32        -3.637       0.047      0.161
 O3   C9   O4   C1 #2         32 41 32  2         4.324       0.066      0.161
 N2   C12  N3   H13 #33       40  3  9  5        -0.788       0.001      0.067
 N2   C12  H13  N3 #20        40  3  5  9         0.668       0.001      0.067
 N3   C12  H13  N2 #19         9  3  5 40        -0.708       0.001      0.067
 C11  N2   C12  H15 #35        1 40  3 28        32.228      -0.114     -0.005
 C11  N2   H15  C12 #13        1 40 28  3       -28.345      -0.088     -0.005
 C12  N2   H15  C11 #12        3 40 28  1        29.223      -0.094     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -4.5359


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3       10   2   2   1     5       3.696     0.050   0.000  12.000   0.000
 N1   C1 #2      C2 #3      S1       10   2   2  15     0     179.979     0.000   0.000  12.000   0.000
 N1   C1 #2      C9 #10     O3       10   2  41  32     0    -107.302     1.094   0.000   1.200   0.000
 N1   C1 #2      C9 #10     O4       10   2  41  32     0      76.725     1.137   0.000   1.200   0.000
 N1   C4 #5      C3 #4      C2       10  20   1   2     5       0.288     0.350   0.000   0.000   0.350
 N1   C4 #5      C3 #4      H1       10  20   1   5     0    -119.954     0.350   0.000   0.000   0.350
 N1   C4 #5      C3 #4      H2       10  20   1   5     0     118.499     0.349   0.000   0.000   0.350
 N1   C4 #5      C5 #6      C6       10  20  20   3     4      -3.482     0.000   0.000   0.000   0.000
 N1   C4 #5      C5 #6      C7       10  20  20   1     0    -119.121     0.200   0.000   0.000   0.200
 N1   C4 #5      C5 #6      H4       10  20  20   5     0     108.486     0.182   0.000   0.000   0.200
 N1   C6 #7      C5 #6      C4       10   3  20  20     4       3.776    -0.297   0.000   0.000  -0.300
 N1   C6 #7      C5 #6      C7       10   3  20   1     0     120.043    -0.300   0.000   0.000  -0.300
 N1   C6 #7      C5 #6      H4       10   3  20   5     0    -109.597    -0.278   0.000   0.000  -0.300
 C1   N1 #1      C4 #5      C3        2  10  20   1     5       1.738     0.000   0.000   0.000   0.000
 C1   N1 #1      C4 #5      C5        2  10  20  20     0    -120.410     0.000   0.000   0.000   0.000
 C1   N1 #1      C4 #5      H3        2  10  20   5     0     124.294     0.000   0.000   0.000   0.000
 C1   N1 #1      C6 #7      C5        2  10   3  20     0     109.861     5.307   0.000   6.000   0.000
 C1   N1 #1      C6 #7      O1        2  10   3   7     0     -70.726     5.346   0.000   6.000   0.000
 C1   C2 #3      C3 #4      C4        2   2   1  20     5      -2.340    -0.648   0.000   0.000  -0.650
 C1   C2 #3      C3 #4      H1        2   2   1   5     0     117.599    -0.720   0.501  -0.410  -0.535
 C1   C2 #3      C3 #4      H2        2   2   1   5     0    -120.511    -0.716   0.501  -0.410  -0.535
 C1   C2 #3      S1 #16     C10       2   2  15   1     0      44.159     0.691   0.000   1.423   0.000
 C2   C1 #2      N1 #1      C4        2   2  10  20     0      -3.410     0.021   0.000   6.000   0.000
 C2   C1 #2      N1 #1      C6        2   2  10   3     0    -110.177     5.286   0.000   6.000   0.000
 C2   C1 #2      C9 #10     O3        2   2  41  32     0      70.606     1.099   0.000   1.235   0.000
 C2   C1 #2      C9 #10     O4        2   2  41  32     0    -105.367     1.148   0.000   1.235   0.000
 C2   C3 #4      C4 #5      C5        2   1  20  20     0      97.389     0.241   0.000   0.000   0.350
 C2   C3 #4      C4 #5      H3        2   1  20   5     0    -121.032     0.350   0.000   0.000   0.350
 C2   S1 #16     C10 #11    C11       2  15   1   1     0     163.746     0.068   0.000   0.000   0.400
 C2   S1 #16     C10 #11    H9        2  15   1   5     0      42.625     0.077   0.000   0.000   0.400
 C2   S1 #16     C10 #11    H10       2  15   1   5     0     -77.083     0.075   0.000   0.000   0.400
 C3   C2 #3      C1 #2      C9        1   2   2  41     0    -174.381     0.115   0.000  12.000   0.000
 C3   C2 #3      S1 #16     C10       1   2  15   1     0    -139.828     0.592   0.000   1.423   0.000
 C3   C4 #5      N1 #1      C6        1  20  10   3     0     126.064     0.000   0.000   0.000   0.000
 C3   C4 #5      C5 #6      C6        1  20  20   3     0    -111.018     0.189   0.000   0.000   0.200
 C3   C4 #5      C5 #6      C7        1  20  20   1     0     133.343     0.177   0.000   0.000   0.200
 C3   C4 #5      C5 #6      H4        1  20  20   5     0       0.950     0.414   0.067   0.081   0.347
 C4   N1 #1      C1 #2      C9       20  10   2  41     0     174.754     0.050   0.000   6.000   0.000
 C4   N1 #1      C6 #7      C5       20  10   3  20     4      -3.947     0.028   0.000   6.000   0.000
 C4   N1 #1      C6 #7      O1       20  10   3   7     0     175.466     0.037   0.000   6.000   0.000
 C4   C3 #4      C2 #3      S1       20   1   2  15     0    -179.075     0.000   0.000   0.000   0.000
 C4   C5 #6      C6 #7      O1       20  20   3   7     0    -175.632     0.000   0.000   0.000   0.000
 C4   C5 #6      C7 #8      C8       20  20   1   1     0     174.506     0.007   0.000   0.000   0.350
 C4   C5 #6      C7 #8      O2       20  20   1   6     0     -66.314     0.009   0.000   0.000   0.350
 C4   C5 #6      C7 #8      H5       20  20   1   5     0      51.767     0.017   0.000   0.000   0.361
 C5   C4 #5      N1 #1      C6       20  20  10   3     4       3.916     0.000   0.000   0.000   0.000
 C5   C4 #5      C3 #4      H1       20  20   1   5     0     -22.853     0.246   0.000   0.000   0.361
 C5   C4 #5      C3 #4      H2       20  20   1   5     0    -144.400     0.233   0.000   0.000   0.361
 C5   C7 #8      C8 #9      H6       20   1   1   5     0     177.454     0.001   0.000   0.000   0.300
 C5   C7 #8      C8 #9      H7       20   1   1   5     0     -61.686     0.001   0.000   0.000   0.300
 C5   C7 #8      C8 #9      H8       20   1   1   5     0      59.217     0.000   0.000   0.000   0.300
 C5   C7 #8      O2 #15     H14      20   1   6  21     0    -178.799     0.000   0.000   0.000   0.200
 C6   N1 #1      C1 #2      C9        3  10   2  41     0      67.987     5.157   0.000   6.000   0.000
 C6   N1 #1      C4 #5      H3        3  10  20   5     0    -111.380     0.000   0.000   0.000   0.000
 C6   C5 #6      C4 #5      H3        3  20  20   5     0     108.083     0.075   0.000   0.000   0.083
 C6   C5 #6      C7 #8      C8        3  20   1   1     0      77.104     0.066   0.000   0.000   0.350
 C6   C5 #6      C7 #8      O2        3  20   1   6     0    -163.716     0.060   0.000   0.000   0.350
 C6   C5 #6      C7 #8      H5        3  20   1   5     0     -45.635     0.047   0.000   0.000   0.350
 C7   C5 #6      C4 #5      H3        1  20  20   5     0      -7.556     0.402   0.067   0.081   0.347
 C7   C5 #6      C6 #7      O1        1  20   3   7     0     -59.365     0.296   0.000   0.400   0.400
 C8   C7 #8      C5 #6      H4        1   1  20   5     0     -52.843     0.012   0.000   0.000   0.350
 C8   C7 #8      O2 #15     H14       1   1   6  21     0     -58.199     0.196   0.000   0.270   0.237
 C9   C1 #2      C2 #3      S1       41   2   2  15     0       1.901     0.013   0.000  12.000   0.000
 C10  C11 #12    N2 #19     C12       1   1  40   3     0    -179.785     0.000   0.000   0.000   0.250
 C10  C11 #12    N2 #19     H15       1   1  40  28     0      35.190     0.091   0.000   0.000   0.250
 C11  N2 #19     C12 #13    N3        1  40   3   9     0      21.366     0.518   0.000   3.900   0.000
 C11  N2 #19     C12 #13    H13       1  40   3   5     0    -159.487     0.479   0.000   3.900   0.000
 C12  N2 #19     C11 #12    H11       3  40   1   5     0      57.864     0.001   0.000   0.000   0.250
 C12  N2 #19     C11 #12    H12       3  40   1   5     0     -59.830     0.000   0.000   0.000   0.250
 O1   C6 #7      C5 #6      H4        7   3  20   5     0      70.995    -0.011   0.000   0.000  -0.131
 O2   C7 #8      C5 #6      H4        6   1  20   5     0      66.337     0.010   0.000   0.000   0.350
 O2   C7 #8      C8 #9      H6        6   1   1   5     0      58.478     0.281  -0.654   1.072   0.279
 O2   C7 #8      C8 #9      H7        6   1   1   5     0     179.338     0.000  -0.654   1.072   0.279
 O2   C7 #8      C8 #9      H8        6   1   1   5     0     -59.759     0.308  -0.654   1.072   0.279
 S1   C2 #3      C3 #4      H1       15   2   1   5     0     -59.136     0.000   0.000   0.000   0.000
 S1   C2 #3      C3 #4      H2       15   2   1   5     0      62.754     0.000   0.000   0.000   0.000
 S1   C10 #11    C11 #12    N2       15   1   1  40     0     -60.083     0.000   0.000   0.000   0.300
 S1   C10 #11    C11 #12    H11      15   1   1   5     0      61.924     0.339   1.142  -0.644   0.367
 S1   C10 #11    C11 #12    H12      15   1   1   5     0     179.375     0.000   1.142  -0.644   0.367
 N2   C11 #12    C10 #11    H9       40   1   1   5     0      60.867     0.000   0.000   0.000   0.300
 N2   C11 #12    C10 #11    H10      40   1   1   5     0     179.755     0.000   0.000   0.000   0.300
 N2   C12 #13    N3 #20     H16      40   3   9  27     0       0.739     0.003   0.000  16.000   0.000
 N3   C12 #13    N2 #19     H15       9   3  40  28     0     165.249     0.249   1.496   4.369  -0.417
 H1   C3 #4      C4 #5      H3        5   1  20   5     0     118.726     0.344   0.000   0.000   0.344
 H2   C3 #4      C4 #5      H3        5   1  20   5     0      -2.821     0.342   0.000   0.000   0.344
 H3   C4 #5      C5 #6      H4        5  20  20   5     0    -139.948     0.318   0.000   0.000   0.424
 H4   C5 #6      C7 #8      H5        5  20   1   5     0    -175.582     0.005   0.000   0.000   0.344
 H5   C7 #8      C8 #9      H6        5   1   1   5     0     -59.086    -0.805   0.284  -1.386   0.314
 H5   C7 #8      C8 #9      H7        5   1   1   5     0      61.774    -0.866   0.284  -1.386   0.314
 H5   C7 #8      C8 #9      H8        5   1   1   5     0    -177.324    -0.001   0.284  -1.386   0.314
 H5   C7 #8      O2 #15     H14       5   1   6  21     0      60.851     0.233   0.596  -0.276   0.346
 H9   C10 #11    C11 #12    H11       5   1   1   5     0    -177.126    -0.002   0.284  -1.386   0.314
 H9   C10 #11    C11 #12    H12       5   1   1   5     0     -59.674    -0.819   0.284  -1.386   0.314
 H10  C10 #11    C11 #12    H11       5   1   1   5     0     -58.238    -0.785   0.284  -1.386   0.314
 H10  C10 #11    C11 #12    H12       5   1   1   5     0      59.213    -0.808   0.284  -1.386   0.314
 H11  C11 #12    N2 #19     H15       5   1  40  28     0     -87.162    -0.010   0.000  -0.097   0.203
 H12  C11 #12    N2 #19     H15       5   1  40  28     0     155.145     0.057   0.000  -0.097   0.203
 H13  C12 #13    N2 #19     H15       5   3  40  28     0     -15.603    -0.375  -1.477   4.362   0.902
 H13  C12 #13    N3 #20     H16       5   3   9  27     0    -178.359     0.013   0.000  16.000   0.000

   TOTAL TORSION STRAIN ENERGY =    28.0142


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.230    13.799    47.700   -33.901   -22.542     4.513

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      C1 #2       3.103    0.845    1.623   -0.778   -0.590  4.075  0.067 
 C5 #6      C2 #3       3.393    0.179    0.617   -0.438   -0.143  4.075  0.067 
 C6 #7      C2 #3       3.273    0.403    0.976   -0.573   -1.609  4.095  0.067 
 C6 #7      C3 #4       3.232    0.280    0.788   -0.508    6.051  3.961  0.068 
 C7 #8      N1 #1       3.261    0.186    0.643   -0.458   -8.299  3.914  0.070 
 C7 #8      C1 #2       4.477   -0.052    0.020   -0.072   -2.896  4.075  0.067 
 C7 #8      C3 #4       3.877   -0.067    0.083   -0.150    2.454  3.938  0.068 
 C8 #9      N1 #1       4.308   -0.054    0.020   -0.074    0.000  3.914  0.070 
 C8 #9      C4 #5       3.926   -0.068    0.071   -0.138    0.000  3.938  0.068 
 C8 #9      C6 #7       3.230    0.283    0.793   -0.510    0.000  3.961  0.068 
 C9 #10     C3 #4       3.845   -0.066    0.099   -0.165    9.278  3.961  0.068 
 C9 #10     C4 #5       3.811   -0.064    0.110   -0.174   15.238  3.961  0.068 
 C9 #10     C5 #6       4.337   -0.054    0.021   -0.075    4.212  3.961  0.068 
 C9 #10     C6 #7       3.227    0.322    0.854   -0.532   46.038  3.984  0.068 
 C10 #11    N1 #1       4.530   -0.043    0.010   -0.053   -6.570  3.914  0.070 
 C10 #11    C1 #2       3.236    0.448    1.042   -0.594   -2.458  4.075  0.067 
 C10 #11    C3 #4       4.074   -0.065    0.044   -0.109    1.920  3.938  0.068 
 C10 #11    C9 #10      3.153    0.438    1.033   -0.595   25.035  3.961  0.068 
 C11 #12    C2 #3       4.129   -0.066    0.056   -0.122   -0.818  4.075  0.067 
 C12 #13    C10 #11     3.775   -0.061    0.124   -0.185    6.589  3.961  0.068 
 O1 #14     C1 #2       3.164    0.303    0.789   -0.486    6.228  3.916  0.061 
 O1 #14     C2 #3       4.221   -0.051    0.023   -0.074    1.649  3.916  0.061 
 O1 #14     C4 #5       3.309    0.012    0.311   -0.299   -9.510  3.747  0.067 
 O1 #14     C7 #8       3.251    0.047    0.383   -0.335  -12.041  3.747  0.067 
 O1 #14     C8 #9       3.411   -0.030    0.215   -0.245    0.000  3.747  0.067 
 O1 #14     C9 #10      3.476   -0.040    0.185   -0.225  -56.358  3.776  0.066 
 O2 #15     N1 #1       4.161   -0.053    0.018   -0.071   21.128  3.742  0.071 
 O2 #15     C3 #4       3.980   -0.062    0.034   -0.095   -7.743  3.771  0.068 
 O2 #15     C4 #5       3.039    0.353    0.904   -0.551  -12.334  3.771  0.068 
 O2 #15     C6 #7       3.779   -0.067    0.072   -0.139  -25.521  3.799  0.067 
 S1 #16     N1 #1       3.960   -0.116    0.244   -0.360    8.099  4.162  0.130 
 S1 #16     C4 #5       4.016   -0.120    0.213   -0.333   -4.562  4.180  0.128 
 S1 #16     C5 #6       4.983   -0.068    0.013   -0.081   -1.157  4.180  0.128 
 S1 #16     C6 #7       4.894   -0.077    0.017   -0.094  -12.828  4.198  0.129 
 S1 #16     C9 #10      3.356    0.779    1.886   -1.107  -25.414  4.198  0.129 
 S1 #16     C12 #13     4.388   -0.121    0.073   -0.194  -10.897  4.198  0.129 
 O3 #17     N1 #1       3.389   -0.018    0.270   -0.288   25.682  3.767  0.072 
 O3 #17     C2 #3       3.151    0.410    0.972   -0.562    2.605  3.955  0.064 
 O3 #17     C6 #7       3.669   -0.064    0.115   -0.178  -46.363  3.823  0.068 
 O3 #17     C10 #11     3.596   -0.060    0.136   -0.196  -18.855  3.795  0.069 
 O3 #17     O1 #14      3.695   -0.072    0.047   -0.119   45.491  3.559  0.076 
 O3 #17     S1 #16      3.596    0.024    0.566   -0.543   27.134  4.075  0.120 
 O4 #18     N1 #1       3.159    0.162    0.615   -0.453   27.517  3.767  0.072 
 O4 #18     C2 #3       3.369    0.094    0.460   -0.365    2.439  3.955  0.064 
 O4 #18     C6 #7       3.974   -0.065    0.041   -0.106  -42.855  3.823  0.068 
 O4 #18     C10 #11     3.308    0.039    0.377   -0.338  -20.472  3.795  0.069 
 O4 #18     S1 #16      4.057   -0.120    0.127   -0.247   24.090  4.075  0.120 
 N2 #19     C2 #3       4.492   -0.051    0.018   -0.069    2.228  4.055  0.068 
 N2 #19     S1 #16      3.142    1.862    3.470   -1.608   21.157  4.162  0.130 
 N3 #20     C11 #12     3.008    0.646    1.352   -0.706  -25.550  3.867  0.069 
 H1 #21     N1 #1       3.164    0.001    0.130   -0.129    0.000  3.563  0.030 
 H1 #21     C1 #2       3.080    0.112    0.302   -0.190    0.000  3.793  0.025 
 H1 #21     C5 #6       2.794    0.269    0.559   -0.290    0.000  3.599  0.028 
 H1 #21     C6 #7       3.639   -0.027    0.027   -0.054    0.000  3.633  0.027 
 H1 #21     S1 #16      3.051    0.426    0.884   -0.458    0.000  3.929  0.044 
 H2 #22     N1 #1       3.145    0.006    0.139   -0.134    0.000  3.563  0.030 
 H2 #22     C1 #2       3.086    0.108    0.296   -0.188    0.000  3.793  0.025 
 H2 #22     C5 #6       3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H2 #22     S1 #16      3.059    0.410    0.862   -0.451    0.000  3.929  0.044 
 H3 #23     C1 #2       3.103    0.097    0.278   -0.181    0.000  3.793  0.025 
 H3 #23     C2 #3       3.145    0.073    0.238   -0.166    0.000  3.793  0.025 
 H3 #23     C6 #7       2.806    0.284    0.577   -0.293    0.000  3.633  0.027 
 H3 #23     C7 #8       2.695    0.446    0.812   -0.365    0.000  3.599  0.028 
 H3 #23     O2 #15      2.922    0.011    0.175   -0.164    0.000  3.325  0.035 
 H3 #23     H1 #21      2.929   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H3 #23     H2 #22      2.333    0.173    0.379   -0.206    0.000  2.970  0.022 
 H4 #24     N1 #1       2.802    0.234    0.516   -0.282    0.000  3.563  0.030 
 H4 #24     C1 #2       3.427   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H4 #24     C2 #3       3.480   -0.014    0.072   -0.086    0.000  3.793  0.025 
 H4 #24     C3 #4       2.799    0.262    0.548   -0.286    0.000  3.599  0.028 
 H4 #24     C8 #9       2.736    0.364    0.695   -0.331    0.000  3.599  0.028 
 H4 #24     O1 #14      3.002   -0.019    0.110   -0.129    0.000  3.280  0.036 
 H4 #24     O2 #15      2.736    0.123    0.373   -0.250    0.000  3.325  0.035 
 H4 #24     H1 #21      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H4 #24     H3 #23      3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H5 #25     N1 #1       3.269   -0.017    0.087   -0.104    0.000  3.563  0.030 
 H5 #25     C4 #5       2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H5 #25     C6 #7       2.752    0.375    0.707   -0.332    0.000  3.633  0.027 
 H5 #25     O1 #14      3.346   -0.035    0.028   -0.064    0.000  3.280  0.036 
 H5 #25     H3 #23      2.570    0.017    0.128   -0.111    0.000  2.970  0.022 
 H5 #25     H4 #24      3.099   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H6 #26     C5 #6       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H6 #26     O2 #15      2.651    0.222    0.529   -0.307    0.000  3.325  0.035 
 H6 #26     H5 #25      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H7 #27     C5 #6       2.787    0.279    0.574   -0.294    0.000  3.599  0.028 
 H7 #27     C6 #7       2.960    0.117    0.325   -0.208    0.000  3.633  0.027 
 H7 #27     O1 #14      2.756    0.078    0.302   -0.224    0.000  3.280  0.036 
 H7 #27     O2 #15      3.363   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H7 #27     H4 #24      3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H7 #27     H5 #25      2.530    0.032    0.154   -0.123    0.000  2.970  0.022 
 H8 #28     C5 #6       2.758    0.327    0.642   -0.315    0.000  3.599  0.028 
 H8 #28     C6 #7       3.656   -0.027    0.025   -0.053    0.000  3.633  0.027 
 H8 #28     O2 #15      2.667    0.200    0.495   -0.295    0.000  3.325  0.035 
 H8 #28     H4 #24      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H8 #28     H5 #25      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #29     C1 #2       3.130    0.081    0.252   -0.171    0.000  3.793  0.025 
 H9 #29     C2 #3       2.810    0.449    0.791   -0.342    0.000  3.793  0.025 
 H9 #29     C9 #10      3.194    0.008    0.135   -0.127    0.000  3.633  0.027 
 H9 #29     O4 #18      3.042   -0.011    0.123   -0.134    0.000  3.368  0.034 
 H9 #29     N2 #19      2.734    0.338    0.669   -0.331    0.000  3.563  0.030 
 H10 #30    C1 #2       3.195    0.050    0.200   -0.150    0.000  3.793  0.025 
 H10 #30    C2 #3       3.113    0.091    0.268   -0.177    0.000  3.793  0.025 
 H10 #30    C9 #10      2.604    0.745    1.217   -0.472    0.000  3.633  0.027 
 H10 #30    O3 #17      2.853    0.059    0.262   -0.203    0.000  3.368  0.034 
 H10 #30    O4 #18      2.738    0.153    0.417   -0.264    0.000  3.368  0.034 
 H10 #30    N2 #19      3.395   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H11 #31    C12 #13     2.793    0.304    0.606   -0.301    0.000  3.633  0.027 
 H11 #31    S1 #16      2.986    0.580    1.106   -0.527    0.000  3.929  0.044 
 H11 #31    N3 #20      3.122   -0.004    0.124   -0.129    0.000  3.489  0.031 
 H11 #31    H9 #29      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #31    H10 #30     2.463    0.064    0.209   -0.146    0.000  2.970  0.022 
 H12 #32    C12 #13     2.802    0.291    0.586   -0.295    0.000  3.633  0.027 
 H12 #32    S1 #16      3.739   -0.040    0.083   -0.123    0.000  3.929  0.044 
 H12 #32    N3 #20      2.928    0.069    0.264   -0.195    0.000  3.489  0.031 
 H12 #32    H9 #29      2.472    0.059    0.201   -0.142    0.000  2.970  0.022 
 H12 #32    H10 #30     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H13 #33    C11 #12     3.400   -0.024    0.057   -0.081    1.599  3.599  0.028 
 H14 #34    C5 #6       3.230   -0.033    0.040   -0.073    1.610  3.276  0.033 
 H14 #34    C8 #9       2.528    0.347    0.702   -0.355    0.000  3.276  0.033 
 H14 #34    H5 #25      2.282    0.084    0.241   -0.157    0.000  2.792  0.021 
 H14 #34    H6 #26      2.352    0.042    0.171   -0.129    0.000  2.792  0.021 
 H14 #34    H8 #28      2.900   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H15 #35    C10 #11     2.541    0.321    0.664   -0.343    8.842  3.276  0.033 
 H15 #35    S1 #16      2.598   -0.022    0.074   -0.096  -16.605  2.793  0.030 
 H15 #35    H9 #29      2.782   -0.021    0.022   -0.043    0.000  2.792  0.021 
 H15 #35    H11 #31     2.592   -0.015    0.054   -0.069    0.000  2.792  0.021 
 H15 #35    H12 #32     2.929   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H15 #35    H13 #33     2.232    0.127    0.308   -0.181    2.619  2.792  0.021 
 H16 #36    C11 #12     2.571    0.269    0.587   -0.318   18.703  3.276  0.033 
 H16 #36    N2 #19      2.460   -0.015    0.035   -0.050  -32.514  2.602  0.017 
 H16 #36    H11 #31     2.679   -0.020    0.036   -0.055    0.000  2.792  0.021 
 H16 #36    H12 #32     2.205    0.156    0.351   -0.195    0.000  2.792  0.021 
 H16 #36    H13 #33     2.891   -0.020    0.013   -0.034    2.032  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAHSUP

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        41    O1 #8        32
 O2 #9        32    S1 #10       15    C8 #11        1    C9 #12        1
 C10 #13      57    N1 #14       55    N2 #15       55    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25      36    H11 #26      36    H12 #27      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CO2M   O1 #8       O2CM
 O2 #9       O2CM   S1 #10      S      C8 #11      CR     C9 #12      CR  
 C10 #13     CNN+   N1 #14      NCN+   N2 #15      NCN+   H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HNN+   H11 #26     HNN+   H12 #27     HNN+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.179    C2 #2      0.102    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.979    O1 #8     -0.900
 O2 #9     -0.900    S1 #10    -0.332    C8 #11     0.230    C9 #12     0.489
 C10 #13    0.559    N1 #14    -0.794    N2 #15    -0.754    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.150
 H10 #25    0.450    H11 #26    0.450    H12 #27    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    O1 #8     -0.500
 O2 #9     -0.500    S1 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    N1 #14     0.500    N2 #15     0.500    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -49.72910
 
 Bond Stretching          3.61556
 Angle Bending            8.11025
 Out-of-Plane Bending     1.37279
 Stretch-Bend            -0.31521
 Bond Torsion
     Rotatable Bonds      5.74922
     Ring Bonds           0.04454
     Total Torsion        5.79376
 Nonbonded
     vdW Repulsion       64.47548
     vdW Attraction     -34.90272
     Net vdW             29.57276
 Electrostatic          -97.87902
 
     RMS gradient =  5.36E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.412    1.374    0.038     0.528     5.573
 C1 #1      C6 #6         37   37     0      1.412    1.374    0.038     0.530     5.573
 C1 #1      C7 #7         37   41     0      1.505    1.468    0.037     0.412     4.537
 C2 #2      C3 #3         37   37     0      1.408    1.374    0.034     0.425     5.573
 C2 #2      S1 #10        37   15     0      1.796    1.765    0.031     0.229     3.565
 C3 #3      C4 #4         37   37     0      1.395    1.374    0.021     0.176     5.573
 C3 #3      H1 #16        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #4      C5 #5         37   37     0      1.388    1.374    0.014     0.080     5.573
 C4 #4      H2 #17        37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #5      C6 #6         37   37     0      1.394    1.374    0.020     0.160     5.573
 C5 #5      H3 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C6 #6      H4 #19        37    5     0      1.091    1.084    0.007     0.016     5.306
 C7 #7      O1 #8         41   32     0      1.276    1.261    0.015     0.159     9.756
 C7 #7      O2 #9         41   32     0      1.274    1.261    0.013     0.118     9.756
 S1 #10     C8 #11        15    1     0      1.829    1.805    0.024     0.114     2.893
 C8 #11     C9 #12         1    1     0      1.529    1.508    0.021     0.128     4.258
 C8 #11     H5 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #11     H6 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #12     N1 #14         1   55     0      1.462    1.454    0.008     0.020     4.646
 C9 #12     H7 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #12     H8 #23         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #13    N1 #14        57   55     0      1.315    1.319   -0.004     0.009     7.227
 C10 #13    N2 #15        57   55     0      1.313    1.319   -0.006     0.016     7.227
 C10 #13    H9 #24        57    5     0      1.085    1.076    0.009     0.032     5.633
 N1 #14     H10 #25       55   36     0      1.044    1.014    0.030     0.413     6.744
 N2 #15     H11 #26       55   36     0      1.012    1.014   -0.002     0.002     6.744
 N2 #15     H12 #27       55   36     0      1.006    1.014   -0.008     0.030     6.744

      TOTAL BOND STRAIN ENERGY =     3.6156


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.386    119.977     -1.591      0.038      0.669
 C2   C1 #1      C7    37   37   41    0     124.183    119.572      4.611      0.402      0.892
 C6   C1 #1      C7    37   37   41    0     117.387    119.572     -2.185      0.095      0.892
 C1   C2 #2      C3    37   37   37    0     119.272    119.977     -0.705      0.007      0.669
 C1   C2 #2      S1    37   37   15    0     125.431    121.037      4.394      0.310      0.755
 C3   C2 #2      S1    37   37   15    0     115.286    121.037     -5.751      0.569      0.755
 C2   C3 #3      C4    37   37   37    0     121.251    119.977      1.274      0.024      0.669
 C2   C3 #3      H1    37   37    5    0     120.319    120.571     -0.252      0.001      0.563
 C4   C3 #3      H1    37   37    5    0     118.427    120.571     -2.144      0.058      0.563
 C3   C4 #4      C5    37   37   37    0     119.762    119.977     -0.215      0.001      0.669
 C3   C4 #4      H2    37   37    5    0     120.101    120.571     -0.470      0.003      0.563
 C5   C4 #4      H2    37   37    5    0     120.136    120.571     -0.435      0.002      0.563
 C4   C5 #5      C6    37   37   37    0     119.677    119.977     -0.300      0.001      0.669
 C4   C5 #5      H3    37   37    5    0     120.445    120.571     -0.126      0.000      0.563
 C6   C5 #5      H3    37   37    5    0     119.876    120.571     -0.695      0.006      0.563
 C1   C6 #6      C5    37   37   37    0     121.635    119.977      1.658      0.040      0.669
 C1   C6 #6      H4    37   37    5    0     119.044    120.571     -1.527      0.029      0.563
 C5   C6 #6      H4    37   37    5    0     119.321    120.571     -1.250      0.019      0.563
 C1   C7 #7      O1    37   41   32    0     119.256    118.871      0.385      0.004      1.136
 C1   C7 #7      O2    37   41   32    0     117.263    118.871     -1.608      0.065      1.136
 O1   C7 #7      O2    32   41   32    0     122.974    130.600     -7.626      1.586      1.181
 C2   S1 #10     C8    37   15    1    0     101.497     97.111      4.386      0.588      1.439
 S1   C8 #11     C9    15    1    1    0     116.440    107.397      9.043      1.248      0.743
 S1   C8 #11     H5    15    1    5    0     109.209    109.609     -0.400      0.002      0.576
 S1   C8 #11     H6    15    1    5    0     105.611    109.609     -3.998      0.207      0.576
 C9   C8 #11     H5     1    1    5    0     109.914    110.549     -0.635      0.006      0.636
 C9   C8 #11     H6     1    1    5    0     108.338    110.549     -2.211      0.069      0.636
 H5   C8 #11     H6     5    1    5    0     106.840    108.836     -1.996      0.046      0.516
 C8   C9 #12     N1     1    1   55    0     111.859    107.604      4.255      0.443      1.150
 C8   C9 #12     H7     1    1    5    0     110.298    110.549     -0.251      0.001      0.636
 C8   C9 #12     H8     1    1    5    0     109.641    110.549     -0.908      0.012      0.636
 N1   C9 #12     H7    55    1    5    0     108.476    108.507     -0.031      0.000      0.861
 N1   C9 #12     H8    55    1    5    0     108.900    108.507      0.393      0.003      0.861
 H7   C9 #12     H8     5    1    5    0     107.556    108.836     -1.280      0.019      0.516
 N1   C10 #13    N2    55   57   55    0     126.766    126.476      0.290      0.002      0.855
 N1   C10 #13    H9    55   57    5    0     116.151    116.747     -0.596      0.005      0.674
 N2   C10 #13    H9    55   57    5    0     117.013    116.747      0.266      0.001      0.674
 C9   N1 #14     C10    1   55   57    0     126.392    120.606      5.786      0.529      0.751
 C9   N1 #14     H10    1   55   36    0     118.013    126.448     -8.435      0.507      0.307
 C10  N1 #14     H10   57   55   36    0     111.075    119.499     -8.424      1.092      0.663
 C10  N2 #15     H11   57   55   36    0     118.450    119.499     -1.049      0.016      0.663
 C10  N2 #15     H12   57   55   36    0     121.188    119.499      1.689      0.041      0.663
 H11  N2 #15     H12   36   55   36    0     119.118    117.729      1.389      0.015      0.355

     TOTAL ANGLE STRAIN ENERGY =     8.1103


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.386     -1.591      0.038      0.062     -0.411
 C6   C1 #1      C2    37   37   37    0     118.386     -1.591      0.038      0.062     -0.411
 C2   C1 #1      C7    37   37   41    0     124.183      4.611      0.038      0.131      0.300
 C7   C1 #1      C2    41   37   37    0     124.183      4.611      0.037      0.128      0.300
 C6   C1 #1      C7    37   37   41    0     117.387     -2.185      0.038     -0.062      0.300
 C7   C1 #1      C6    41   37   37    0     117.387     -2.185      0.037     -0.061      0.300
 C1   C2 #2      C3    37   37   37    0     119.272     -0.705      0.038      0.027     -0.411
 C3   C2 #2      C1    37   37   37    0     119.272     -0.705      0.034      0.025     -0.411
 C1   C2 #2      S1    37   37   15    0     125.431      4.394      0.038      0.108      0.259
 S1   C2 #2      C1    15   37   37    0     125.431      4.394      0.031      0.221      0.650
 C3   C2 #2      S1    37   37   15    0     115.286     -5.751      0.034     -0.126      0.259
 S1   C2 #2      C3    15   37   37    0     115.286     -5.751      0.031     -0.290      0.650
 C2   C3 #3      C4    37   37   37    0     121.251      1.274      0.034     -0.044     -0.411
 C4   C3 #3      C2    37   37   37    0     121.251      1.274      0.021     -0.028     -0.411
 C2   C3 #3      H1    37   37    5    0     120.319     -0.252      0.034     -0.005      0.250
 H1   C3 #3      C2     5   37   37    0     120.319     -0.252      0.004     -0.001      0.279
 C4   C3 #3      H1    37   37    5    0     118.427     -2.144      0.021     -0.029      0.250
 H1   C3 #3      C4     5   37   37    0     118.427     -2.144      0.004     -0.006      0.279
 C3   C4 #4      C5    37   37   37    0     119.762     -0.215      0.021      0.005     -0.411
 C5   C4 #4      C3    37   37   37    0     119.762     -0.215      0.014      0.003     -0.411
 C3   C4 #4      H2    37   37    5    0     120.101     -0.470      0.021     -0.006      0.250
 H2   C4 #4      C3     5   37   37    0     120.101     -0.470      0.002     -0.001      0.279
 C5   C4 #4      H2    37   37    5    0     120.136     -0.435      0.014     -0.004      0.250
 H2   C4 #4      C5     5   37   37    0     120.136     -0.435      0.002     -0.001      0.279
 C4   C5 #5      C6    37   37   37    0     119.677     -0.300      0.014      0.004     -0.411
 C6   C5 #5      C4    37   37   37    0     119.677     -0.300      0.020      0.006     -0.411
 C4   C5 #5      H3    37   37    5    0     120.445     -0.126      0.014     -0.001      0.250
 H3   C5 #5      C4     5   37   37    0     120.445     -0.126      0.002      0.000      0.279
 C6   C5 #5      H3    37   37    5    0     119.876     -0.695      0.020     -0.009      0.250
 H3   C5 #5      C6     5   37   37    0     119.876     -0.695      0.002     -0.001      0.279
 C1   C6 #6      C5    37   37   37    0     121.635      1.658      0.038     -0.065     -0.411
 C5   C6 #6      C1    37   37   37    0     121.635      1.658      0.020     -0.035     -0.411
 C1   C6 #6      H4    37   37    5    0     119.044     -1.527      0.038     -0.036      0.250
 H4   C6 #6      C1     5   37   37    0     119.044     -1.527      0.007     -0.007      0.279
 C5   C6 #6      H4    37   37    5    0     119.321     -1.250      0.020     -0.016      0.250
 H4   C6 #6      C5     5   37   37    0     119.321     -1.250      0.007     -0.006      0.279
 C1   C7 #7      O1    37   41   32    0     119.256      0.385      0.037      0.011      0.300
 O1   C7 #7      C1    32   41   37    0     119.256      0.385      0.015      0.004      0.300
 C1   C7 #7      O2    37   41   32    0     117.263     -1.608      0.037     -0.045      0.300
 O2   C7 #7      C1    32   41   37    0     117.263     -1.608      0.013     -0.016      0.300
 O1   C7 #7      O2    32   41   32    0     122.974     -7.626      0.015     -0.191      0.652
 O2   C7 #7      O1    32   41   32    0     122.974     -7.626      0.013     -0.164      0.652
 C2   S1 #10     C8    37   15    1    0     101.497      4.386      0.031      0.078      0.229
 C8   S1 #10     C2     1   15   37    0     101.497      4.386      0.024      0.013      0.048
 S1   C8 #11     C9    15    1    1    0     116.440      9.043      0.024      0.118      0.217
 C9   C8 #11     S1     1    1   15    0     116.440      9.043      0.021      0.066      0.139
 S1   C8 #11     H5    15    1    5    0     109.209     -0.400      0.024     -0.006      0.255
 H5   C8 #11     S1     5    1   15    0     109.209     -0.400      0.002      0.000      0.018
 S1   C8 #11     H6    15    1    5    0     105.611     -3.998      0.024     -0.061      0.255
 H6   C8 #11     S1     5    1   15    0     105.611     -3.998      0.003      0.000      0.018
 C9   C8 #11     H5     1    1    5    0     109.914     -0.635      0.021     -0.008      0.227
 H5   C8 #11     C9     5    1    1    0     109.914     -0.635      0.002      0.000      0.070
 C9   C8 #11     H6     1    1    5    0     108.338     -2.211      0.021     -0.026      0.227
 H6   C8 #11     C9     5    1    1    0     108.338     -2.211      0.003     -0.001      0.070
 H5   C8 #11     H6     5    1    5    0     106.840     -1.996      0.002     -0.001      0.115
 H6   C8 #11     H5     5    1    5    0     106.840     -1.996      0.003     -0.002      0.115
 C8   C9 #12     N1     1    1   55    0     111.859      4.255      0.021      0.067      0.300
 N1   C9 #12     C8    55    1    1    0     111.859      4.255      0.008      0.025      0.300
 C8   C9 #12     H7     1    1    5    0     110.298     -0.251      0.021     -0.003      0.227
 H7   C9 #12     C8     5    1    1    0     110.298     -0.251      0.002      0.000      0.070
 C8   C9 #12     H8     1    1    5    0     109.641     -0.908      0.021     -0.011      0.227
 H8   C9 #12     C8     5    1    1    0     109.641     -0.908      0.002      0.000      0.070
 N1   C9 #12     H7    55    1    5    0     108.476     -0.031      0.008      0.000      0.397
 H7   C9 #12     N1     5    1   55    0     108.476     -0.031      0.002      0.000      0.030
 N1   C9 #12     H8    55    1    5    0     108.900      0.393      0.008      0.003      0.397
 H8   C9 #12     N1     5    1   55    0     108.900      0.393      0.002      0.000      0.030
 H7   C9 #12     H8     5    1    5    0     107.556     -1.280      0.002     -0.001      0.115
 H8   C9 #12     H7     5    1    5    0     107.556     -1.280      0.002     -0.001      0.115
 N1   C10 #13    N2    55   57   55    0     126.766      0.290     -0.004      0.000      0.125
 N2   C10 #13    N1    55   57   55    0     126.766      0.290     -0.006     -0.001      0.125
 N1   C10 #13    H9    55   57    5    0     116.151     -0.596     -0.004      0.003      0.420
 H9   C10 #13    N1     5   57   55    0     116.151     -0.596      0.009     -0.001      0.043
 N2   C10 #13    H9    55   57    5    0     117.013      0.266     -0.006     -0.002      0.420
 H9   C10 #13    N2     5   57   55    0     117.013      0.266      0.009      0.000      0.043
 C9   N1 #14     C10    1   55   57    0     126.392      5.786      0.008      0.019      0.166
 C10  N1 #14     C9    57   55    1    0     126.392      5.786     -0.004     -0.013      0.211
 C9   N1 #14     H10    1   55   36    0     118.013     -8.435      0.008     -0.031      0.189
 H10  N1 #14     C9    36   55    1    0     118.013     -8.435      0.030     -0.021      0.033
 C10  N1 #14     H10   57   55   36    0     111.075     -8.424     -0.004      0.007      0.080
 H10  N1 #14     C10   36   55   57    0     111.075     -8.424      0.030     -0.059      0.093
 C10  N2 #15     H11   57   55   36    0     118.450     -1.049     -0.006      0.001      0.080
 H11  N2 #15     C10   36   55   57    0     118.450     -1.049     -0.002      0.001      0.093
 C10  N2 #15     H12   57   55   36    0     121.188      1.689     -0.006     -0.002      0.080
 H12  N2 #15     C10   36   55   57    0     121.188      1.689     -0.008     -0.003      0.093
 H11  N2 #15     H12   36   55   36    0     119.118      1.389     -0.002     -0.001      0.106
 H12  N2 #15     H11   36   55   36    0     119.118      1.389     -0.008     -0.003      0.106

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3152


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37 41         2.050       0.003      0.035
 C2   C1   C7   C6 #6         37 37 41 37        -2.180       0.004      0.035
 C6   C1   C7   C2 #2         37 37 41 37         2.031       0.003      0.035
 C1   C2   C3   S1 #10        37 37 37 15         1.060       0.001      0.025
 C1   C2   S1   C3 #3         37 37 15 37        -1.135       0.001      0.025
 C3   C2   S1   C1 #1         37 37 15 37         1.022       0.001      0.025
 C2   C3   C4   H1 #16        37 37 37  5         0.577       0.000      0.015
 C2   C3   H1   C4 #4         37 37  5 37        -0.572       0.000      0.015
 C4   C3   H1   C2 #2         37 37  5 37         0.561       0.000      0.015
 C3   C4   C5   H2 #17        37 37 37  5         0.416       0.000      0.015
 C3   C4   H2   C5 #5         37 37  5 37        -0.417       0.000      0.015
 C5   C4   H2   C3 #3         37 37  5 37         0.417       0.000      0.015
 C4   C5   C6   H3 #18        37 37 37  5         0.386       0.000      0.015
 C4   C5   H3   C6 #6         37 37  5 37        -0.389       0.000      0.015
 C6   C5   H3   C4 #4         37 37  5 37         0.387       0.000      0.015
 C1   C6   C5   H4 #19        37 37 37  5        -0.119       0.000      0.015
 C1   C6   H4   C5 #5         37 37  5 37         0.116       0.000      0.015
 C5   C6   H4   C1 #1         37 37  5 37        -0.116       0.000      0.015
 C1   C7   O1   O2 #9         37 41 32 32        -7.040       0.196      0.180
 C1   C7   O2   O1 #8         37 41 32 32         6.909       0.188      0.180
 O1   C7   O2   C1 #1         32 41 32 37        -7.323       0.212      0.180
 N1   C10  N2   H9 #24        55 57 55  5        -2.830       0.007      0.038
 N1   C10  H9   N2 #15        55 57  5 55         2.526       0.005      0.038
 N2   C10  H9   N1 #14        55 57  5 55        -2.545       0.005      0.038
 C9   N1   C10  H10 #25        1 55 57 36       -22.845       0.229      0.020
 C9   N1   H10  C10 #13        1 55 36 57        20.732       0.188      0.020
 C10  N1   H10  C9 #12        57 55 36  1       -19.568       0.168      0.020
 C10  N2   H11  H12 #27       57 55 36 36        10.975       0.053      0.020
 C10  N2   H12  H11 #26       57 55 36 36       -11.284       0.056      0.020
 H11  N2   H12  C10 #13       36 55 36 57        11.047       0.054      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.3728


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       1.122     0.003   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H1       37  37  37   5     0    -178.210     0.007   0.000   7.000   0.000
 C1   C2 #2      S1 #10     C8       37  37  15   1     0     -86.452     2.169   0.000   2.177   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.151     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H3       37  37  37   5     0     179.404     0.001   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       1.122     0.003   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H4       37  37  37   5     0    -179.014     0.002   0.000   7.000   0.000
 C2   C1 #1      C7 #7      O1       37  37  41  32     0     -31.997     0.505   0.000   1.800   0.000
 C2   C1 #1      C7 #7      O2       37  37  41  32     0     140.078     0.741   0.000   1.800   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.138     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H2       37  37  37   5     0    -179.657     0.000   0.000   7.000   0.000
 C2   S1 #10     C8 #11     C9       37  15   1   1     0      62.731     0.002   0.000   0.000   0.400
 C2   S1 #10     C8 #11     H5       37  15   1   5     0     -62.444     0.002   0.000   0.000   0.459
 C2   S1 #10     C8 #11     H6       37  15   1   5     0    -177.019     0.003   0.000   0.000   0.459
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -1.578     0.005   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37  41     0    -179.099     0.002   0.000   7.000   0.000
 C3   C2 #2      S1 #10     C8       37  37  15   1     0      94.803     2.162   0.000   2.177   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.352     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H3       37  37  37   5     0    -179.905     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      S1       37  37  37  15     0     179.949     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H4       37  37  37   5     0     179.985     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H1       37  37  37   5     0     179.205     0.001   0.000   7.000   0.000
 C5   C6 #6      C1 #1      C7       37  37  37  41     0     178.813     0.003   0.000   7.000   0.000
 C6   C1 #1      C2 #2      S1       37  37  37  15     0     179.723     0.000   0.000   7.000   0.000
 C6   C1 #1      C7 #7      O1       37  37  41  32     0     150.459     0.438   0.000   1.800   0.000
 C6   C1 #1      C7 #7      O2       37  37  41  32     0     -37.466     0.666   0.000   1.800   0.000
 C6   C5 #5      C4 #4      H2       37  37  37   5     0     179.167     0.001   0.000   7.000   0.000
 C7   C1 #1      C2 #2      S1       41  37  37  15     0       2.201     0.010   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H4       41  37  37   5     0      -1.323     0.004   0.000   7.000   0.000
 S1   C2 #2      C3 #3      H1       15  37  37   5     0       0.618     0.001   0.000   7.000   0.000
 S1   C8 #11     C9 #12     N1       15   1   1  55     0      43.635     0.052   0.000   0.000   0.300
 S1   C8 #11     C9 #12     H7       15   1   1   5     0     -77.192     0.155   1.142  -0.644   0.367
 S1   C8 #11     C9 #12     H8       15   1   1   5     0     164.547     0.032   1.142  -0.644   0.367
 C8   C9 #12     N1 #14     C10       1   1  55  57     0     179.066     0.000   0.000   0.000   0.000
 C8   C9 #12     N1 #14     H10       1   1  55  36     0     -27.023     0.000   0.000   0.000   0.000
 C9   N1 #14     C10 #13    N2        1  55  57  55     0      -9.320    -0.109  -0.428  12.044   0.000
 C9   N1 #14     C10 #13    H9        1  55  57   5     0     167.527     0.577   0.423  12.064   0.090
 C10  N1 #14     C9 #12     H7       57  55   1   5     0     -59.055    -0.043   0.000  -0.058  -0.092
 C10  N1 #14     C9 #12     H8       57  55   1   5     0      57.724    -0.042   0.000  -0.058  -0.092
 N1   C9 #12     C8 #11     H5       55   1   1   5     0     168.453     0.027   0.000   0.000   0.300
 N1   C9 #12     C8 #11     H6       55   1   1   5     0     -75.144     0.045   0.000   0.000   0.300
 N1   C10 #13    N2 #15     H11      55  57  55  36     0     172.871     0.148   0.273   8.025   0.692
 N1   C10 #13    N2 #15     H12      55  57  55  36     0       5.730     1.029   0.273   8.025   0.692
 N2   C10 #13    N1 #14     H10      55  57  55  36     0    -164.733     0.666   0.273   8.025   0.692
 H1   C3 #3      C4 #4      H2        5  37  37   5     0      -0.314     0.000   0.000   7.000   0.000
 H2   C4 #4      C5 #5      H3        5  37  37   5     0      -0.385     0.000   0.000   7.000   0.000
 H3   C5 #5      C6 #6      H4        5  37  37   5     0      -0.460     0.000   0.000   7.000   0.000
 H5   C8 #11     C9 #12     H7        5   1   1   5     0      47.625    -0.487   0.284  -1.386   0.314
 H5   C8 #11     C9 #12     H8        5   1   1   5     0     -70.635    -1.021   0.284  -1.386   0.314
 H6   C8 #11     C9 #12     H7        5   1   1   5     0     164.028    -0.048   0.284  -1.386   0.314
 H6   C8 #11     C9 #12     H8        5   1   1   5     0      45.768    -0.429   0.284  -1.386   0.314
 H7   C9 #12     N1 #14     H10       5   1  55  36     0      94.856    -0.005   0.000  -0.058   0.084
 H8   C9 #12     N1 #14     H10       5   1  55  36     0    -148.365     0.030   0.000  -0.058   0.084
 H9   C10 #13    N1 #14     H10       5  57  55  36     0      12.114    -0.637  -0.268   8.077  -0.806
 H9   C10 #13    N2 #15     H11       5  57  55  36     0      -3.952    -1.027  -0.268   8.077  -0.806
 H9   C10 #13    N2 #15     H12       5  57  55  36     0    -171.093     0.149  -0.268   8.077  -0.806

   TOTAL TORSION STRAIN ENERGY =     5.7938


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -62.557    29.573    64.475   -34.903   -97.879     5.749

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.822    3.599    5.340   -1.741    2.328  4.193  0.068 
 C5 #5      C2 #2       2.815    3.693    5.463   -1.770   -1.324  4.193  0.068 
 C6 #6      C3 #3       2.771    4.294    6.248   -1.953    1.986  4.193  0.068 
 C7 #7      C3 #3       3.846   -0.054    0.148   -0.202   -9.388  4.095  0.067 
 C7 #7      C4 #4       4.324   -0.061    0.033   -0.094  -11.148  4.095  0.067 
 C7 #7      C5 #5       3.795   -0.046    0.174   -0.220   -9.511  4.095  0.067 
 O1 #8      C2 #2       2.989    0.906    1.695   -0.789   -7.486  3.955  0.064 
 O1 #8      C3 #3       4.368   -0.049    0.018   -0.067   10.147  3.955  0.064 
 O1 #8      C6 #6       3.600   -0.029    0.209   -0.238    9.213  3.955  0.064 
 O2 #9      C2 #2       3.603   -0.030    0.207   -0.236   -6.229  3.955  0.064 
 O2 #9      C5 #5       4.206   -0.057    0.029   -0.086   10.533  3.955  0.064 
 O2 #9      C6 #6       2.845    1.675    2.756   -1.081   11.612  3.955  0.064 
 S1 #10     C4 #4       4.042   -0.112    0.280   -0.392    3.027  4.286  0.134 
 S1 #10     C5 #5       4.605   -0.114    0.053   -0.167    3.547  4.286  0.134 
 S1 #10     C6 #6       4.132   -0.127    0.212   -0.339    2.961  4.286  0.134 
 S1 #10     C7 #7       3.306    0.998    2.218   -1.219  -24.085  4.198  0.129 
 S1 #10     O1 #8       3.032    2.070    3.696   -1.626   32.142  4.075  0.120 
 S1 #10     O2 #9       4.420   -0.099    0.042   -0.141   22.163  4.075  0.120 
 C8 #11     C1 #1       3.627   -0.001    0.283   -0.284   -2.789  4.075  0.067 
 C8 #11     C3 #3       3.583    0.019    0.327   -0.307   -2.365  4.075  0.067 
 C8 #11     C7 #7       3.881   -0.067    0.088   -0.155   19.023  3.961  0.068 
 C8 #11     O1 #8       3.797   -0.069    0.069   -0.138  -17.870  3.795  0.069 
 C9 #12     C1 #1       3.545    0.041    0.371   -0.329   -8.093  4.075  0.067 
 C9 #12     C2 #2       3.315    0.292    0.801   -0.509    3.678  4.075  0.067 
 C9 #12     C3 #3       4.316   -0.060    0.032   -0.091   -5.585  4.075  0.067 
 C9 #12     C6 #6       4.649   -0.044    0.012   -0.056   -5.189  4.075  0.067 
 C9 #12     C7 #7       3.368    0.104    0.493   -0.389   46.554  3.961  0.068 
 C9 #12     O1 #8       3.447   -0.029    0.230   -0.258  -41.834  3.795  0.069 
 C9 #12     O2 #9       3.726   -0.068    0.087   -0.156  -38.743  3.795  0.069 
 C10 #13    C1 #1       4.201   -0.063    0.042   -0.105   -7.814  4.055  0.066 
 C10 #13    C2 #2       4.656   -0.042    0.011   -0.053    4.002  4.055  0.066 
 C10 #13    C7 #7       3.095    0.539    1.185   -0.645   57.764  3.938  0.068 
 C10 #13    O1 #8       2.887    0.807    1.588   -0.781  -56.861  3.767  0.070 
 C10 #13    O2 #9       2.944    0.604    1.292   -0.689  -55.772  3.767  0.070 
 C10 #13    S1 #10      4.344   -0.118    0.073   -0.191  -13.998  4.162  0.127 
 C10 #13    C8 #11      3.747   -0.062    0.118   -0.180    8.430  3.914  0.068 
 N1 #14     C1 #1       3.564   -0.011    0.251   -0.262   13.059  3.975  0.064 
 N1 #14     C2 #2       3.666   -0.040    0.177   -0.218   -7.201  3.975  0.064 
 N1 #14     C7 #7       2.805    1.498    2.540   -1.042  -90.409  3.846  0.068 
 N1 #14     O1 #8       2.507    3.202    4.873   -1.672   92.795  3.650  0.074 
 N1 #14     O2 #9       3.143    0.074    0.466   -0.392   74.312  3.650  0.074 
 N1 #14     S1 #10      3.105    1.605    3.047   -1.441   20.772  4.092  0.121 
 N2 #15     C7 #7       3.934   -0.066    0.051   -0.117  -61.567  3.846  0.068 
 N2 #15     O1 #8       4.028   -0.057    0.021   -0.077   55.281  3.650  0.074 
 N2 #15     O2 #9       3.413   -0.057    0.173   -0.230   65.111  3.650  0.074 
 N2 #15     C9 #12      2.976    0.618    1.305   -0.687  -30.389  3.819  0.068 
 H1 #16     C1 #1       3.423   -0.008    0.088   -0.096   -1.925  3.793  0.025 
 H1 #16     C5 #5       3.383   -0.002    0.102   -0.103   -1.632  3.793  0.025 
 H1 #16     C6 #6       3.859   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H1 #16     S1 #10      2.809    1.246    2.025   -0.779   -4.332  3.929  0.044 
 H1 #16     C8 #11      3.636   -0.028    0.025   -0.052    3.108  3.599  0.028 
 H2 #17     C1 #1       3.908   -0.024    0.017   -0.040   -2.252  3.793  0.025 
 H2 #17     C2 #2       3.424   -0.008    0.088   -0.096    1.091  3.793  0.025 
 H2 #17     C6 #6       3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H2 #17     H1 #16      2.458    0.066    0.214   -0.147    2.234  2.970  0.022 
 H3 #18     C1 #1       3.429   -0.008    0.087   -0.095   -1.922  3.793  0.025 
 H3 #18     C2 #2       3.901   -0.024    0.017   -0.041    1.280  3.793  0.025 
 H3 #18     C3 #3       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #18     H2 #17      2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H4 #19     C2 #2       3.412   -0.006    0.092   -0.098    1.095  3.793  0.025 
 H4 #19     C3 #3       3.862   -0.024    0.019   -0.044   -1.910  3.793  0.025 
 H4 #19     C4 #4       3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H4 #19     C7 #7       2.661    0.577    0.988   -0.411   13.490  3.633  0.027 
 H4 #19     O2 #9       2.581    0.401    0.788   -0.387  -17.042  3.368  0.034 
 H4 #19     H3 #18      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H5 #20     C1 #1       3.954   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #20     C2 #2       2.995    0.181    0.409   -0.227    0.000  3.793  0.025 
 H5 #20     C3 #3       3.350    0.004    0.114   -0.110    0.000  3.793  0.025 
 H5 #20     N1 #14      3.409   -0.033    0.033   -0.066    0.000  3.409  0.033 
 H6 #21     C2 #2       3.752   -0.025    0.028   -0.053    0.000  3.793  0.025 
 H6 #21     N1 #14      2.836    0.090    0.307   -0.217    0.000  3.409  0.033 
 H7 #22     C1 #1       3.049    0.134    0.337   -0.203    0.000  3.793  0.025 
 H7 #22     C2 #2       3.058    0.128    0.327   -0.199    0.000  3.793  0.025 
 H7 #22     C3 #3       3.945   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H7 #22     C6 #6       3.911   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H7 #22     C7 #7       3.056    0.058    0.227   -0.169    0.000  3.633  0.027 
 H7 #22     O1 #8       3.539   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H7 #22     O2 #9       3.214   -0.031    0.062   -0.094    0.000  3.368  0.034 
 H7 #22     S1 #10      3.226    0.163    0.483   -0.320    0.000  3.929  0.044 
 H7 #22     C10 #13     2.788    0.246    0.528   -0.282    0.000  3.563  0.029 
 H7 #22     N2 #15      3.033    0.000    0.140   -0.140    0.000  3.409  0.033 
 H7 #22     H5 #20      2.428    0.086    0.245   -0.160    0.000  2.970  0.022 
 H7 #22     H6 #21      3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H8 #23     S1 #10      3.789   -0.042    0.071   -0.113    0.000  3.929  0.044 
 H8 #23     C10 #13     2.787    0.247    0.530   -0.283    0.000  3.563  0.029 
 H8 #23     N2 #15      2.922    0.039    0.218   -0.179    0.000  3.409  0.033 
 H8 #23     H5 #20      2.564    0.019    0.132   -0.112    0.000  2.970  0.022 
 H8 #23     H6 #21      2.382    0.123    0.303   -0.181    0.000  2.970  0.022 
 H9 #24     C7 #7       3.127    0.028    0.174   -0.146   15.351  3.633  0.027 
 H9 #24     O1 #8       2.664    0.248    0.564   -0.316  -16.520  3.368  0.034 
 H9 #24     O2 #9       2.976    0.005    0.160   -0.154  -14.816  3.368  0.034 
 H9 #24     C9 #12      3.413   -0.025    0.055   -0.079    5.281  3.599  0.028 
 H10 #25    C1 #1       3.204   -0.026    0.067   -0.093   -8.220  3.403  0.031 
 H10 #25    C2 #2       3.272   -0.029    0.052   -0.081    4.566  3.403  0.031 
 H10 #25    C7 #7       2.394    0.769    1.289   -0.521   59.854  3.299  0.033 
 H10 #25    O1 #8       1.712    0.813    1.236   -0.424  -76.335  2.494  0.019 
 H10 #25    S1 #10      2.589   -0.020    0.078   -0.098  -18.772  2.793  0.030 
 H10 #25    C8 #11      2.625    0.191    0.470   -0.279    9.637  3.276  0.033 
 H10 #25    N2 #15      3.189   -0.036    0.030   -0.066  -26.107  3.146  0.036 
 H10 #25    H7 #22      2.716   -0.021    0.030   -0.051    0.000  2.792  0.021 
 H10 #25    H9 #24      2.178    0.189    0.400   -0.211    7.545  2.792  0.021 
 H11 #26    N1 #14      3.230   -0.035    0.026   -0.061  -27.130  3.146  0.036 
 H11 #26    H9 #24      2.291    0.078    0.231   -0.153    7.183  2.792  0.021 
 H12 #27    C9 #12      2.723    0.092    0.312   -0.220   26.379  3.276  0.033 
 H12 #27    N1 #14      2.630    0.088    0.319   -0.231  -33.196  3.146  0.036 
 H12 #27    H7 #22      2.632   -0.018    0.045   -0.062    0.000  2.792  0.021 
 H12 #27    H8 #23      2.451    0.007    0.106   -0.099    0.000  2.792  0.021 
 H12 #27    H9 #24      2.956   -0.019    0.010   -0.029    5.593  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAKGUG

 RING  1 HAS   5 SUBRINGS
  SUBRING           3 IS A 3-MEMBERED RING
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
 SUBRING  4 has  0 PI electrons
 SUBRING  5 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  5 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    O1 #3         7    O2 #4         7
 N1 #5        42    N2 #6        42    C1 #7        22    C2 #8        37
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17      37    C12 #18      37    C13 #19      37    C14 #20      22
 C15 #21       3    C16 #22       2    C17 #23       2    C18 #24       3
 C19 #25      22    C20 #26       4    C21 #27       4    H1 #28        5
 H2 #29        5    H3 #30        5    H4 #31        5    H5 #32        5
 H6 #33        5    H7 #34        5    H8 #35        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     O1 #3       O=CR   O2 #4       O=CR
 N1 #5       NSP    N2 #6       NSP    C1 #7       CR3R   C2 #8       CB  
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CB     C12 #18     CB     C13 #19     CB     C14 #20     CR3R
 C15 #21     C=OR   C16 #22     C=C    C17 #23     C=C    C18 #24     C=OR
 C19 #25     CR3R   C20 #26     CSP    C21 #27     CSP    H1 #28      HC  
 H2 #29      HC     H3 #30      HC     H4 #31      HC     H5 #32      HC  
 H6 #33      HC     H7 #34      HC     H8 #35      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    CL2 #2    -0.140    O1 #3     -0.570    O2 #4     -0.570
 N1 #5     -0.557    N2 #6     -0.557    C1 #7      0.064    C2 #8     -0.032
 C3 #9     -0.150    C4 #10    -0.150    C5 #11    -0.150    C6 #12    -0.150
 C7 #13     0.000    C8 #14     0.000    C9 #15    -0.150    C10 #16   -0.150
 C11 #17   -0.150    C12 #18   -0.150    C13 #19   -0.032    C14 #20    0.105
 C15 #21    0.556    C16 #22    0.154    C17 #23    0.154    C18 #24    0.556
 C19 #25    0.105    C20 #26    0.452    C21 #27    0.452    H1 #28     0.150
 H2 #29     0.150    H3 #30     0.150    H4 #31     0.150    H5 #32     0.150
 H6 #33     0.150    H7 #34     0.150    H8 #35     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    O1 #3      0.000    O2 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    C12 #18    0.000    C13 #19    0.000    C14 #20    0.000
 C15 #21    0.000    C16 #22    0.000    C17 #23    0.000    C18 #24    0.000
 C19 #25    0.000    C20 #26    0.000    C21 #27    0.000    H1 #28     0.000
 H2 #29     0.000    H3 #30     0.000    H4 #31     0.000    H5 #32     0.000
 H6 #33     0.000    H7 #34     0.000    H8 #35     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.03383
 
 Bond Stretching          8.21470
 Angle Bending           34.75521
 Out-of-Plane Bending     0.04703
 Stretch-Bend            -4.68439
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          12.19226
     Total Torsion       12.19226
 Nonbonded
     vdW Repulsion      102.60036
     vdW Attraction     -60.23161
     Net vdW             42.36875
 Electrostatic          -66.85973
 
     RMS gradient =  2.82E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C16 #22       12    2     0      1.725    1.720    0.005     0.007     3.390
 CL2 #2     C17 #23       12    2     0      1.725    1.720    0.005     0.007     3.390
 O1 #3      C15 #21        7    3     0      1.222    1.222    0.000     0.000    12.950
 O2 #4      C18 #24        7    3     0      1.222    1.222    0.000     0.000    12.950
 N1 #5      C21 #27       42    4     0      1.159    1.160   -0.001     0.002    16.582
 N2 #6      C20 #26       42    4     0      1.159    1.160   -0.001     0.002    16.582
 C1 #7      C2 #8         22   37     0      1.547    1.471    0.076     1.616     4.481
 C1 #7      C13 #19       22   37     0      1.549    1.471    0.078     1.676     4.481
 C1 #7      C14 #20       22   22     0      1.522    1.499    0.023     0.147     3.969
 C1 #7      C19 #25       22   22     0      1.522    1.499    0.023     0.146     3.969
 C2 #8      C3 #9         37   37     0      1.394    1.374    0.020     0.161     5.573
 C2 #8      C7 #13        37   37     0      1.424    1.374    0.050     0.893     5.573
 C3 #9      C4 #10        37   37     0      1.401    1.374    0.027     0.272     5.573
 C3 #9      H1 #28        37    5     0      1.081    1.084   -0.003     0.002     5.306
 C4 #10     C5 #11        37   37     0      1.397    1.374    0.023     0.206     5.573
 C4 #10     H2 #29        37    5     0      1.089    1.084    0.005     0.008     5.306
 C5 #11     C6 #12        37   37     0      1.392    1.374    0.018     0.123     5.573
 C5 #11     H3 #30        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #12     C7 #13        37   37     0      1.391    1.374    0.017     0.108     5.573
 C6 #12     H4 #31        37    5     0      1.085    1.084    0.001     0.001     5.306
 C7 #13     C8 #14        37   37     1      1.458    1.436    0.022     0.171     5.178
 C8 #14     C9 #15        37   37     0      1.391    1.374    0.017     0.107     5.573
 C8 #14     C13 #19       37   37     0      1.421    1.374    0.047     0.814     5.573
 C9 #15     C10 #16       37   37     0      1.393    1.374    0.019     0.138     5.573
 C9 #15     H5 #32        37    5     0      1.085    1.084    0.001     0.000     5.306
 C10 #16    C11 #17       37   37     0      1.398    1.374    0.024     0.214     5.573
 C10 #16    H6 #33        37    5     0      1.088    1.084    0.004     0.005     5.306
 C11 #17    C12 #18       37   37     0      1.400    1.374    0.026     0.253     5.573
 C11 #17    H7 #34        37    5     0      1.089    1.084    0.005     0.008     5.306
 C12 #18    C13 #19       37   37     0      1.395    1.374    0.021     0.168     5.573
 C12 #18    H8 #35        37    5     0      1.086    1.084    0.002     0.001     5.306
 C14 #20    C15 #21       22    3     0      1.484    1.465    0.019     0.113     4.593
 C14 #20    C19 #25       22   22     0      1.533    1.499    0.034     0.310     3.969
 C14 #20    C20 #26       22    4     0      1.439    1.426    0.013     0.067     5.400
 C15 #21    C16 #22        3    2     1      1.488    1.468    0.020     0.129     4.565
 C16 #22    C17 #23        2    2     0      1.339    1.333    0.006     0.027     9.505
 C17 #23    C18 #24        2    3     1      1.488    1.468    0.020     0.129     4.565
 C18 #24    C19 #25        3   22     0      1.484    1.465    0.019     0.113     4.593
 C19 #25    C21 #27       22    4     0      1.439    1.426    0.013     0.067     5.400

      TOTAL BOND STRAIN ENERGY =     8.2147


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #7      C13   37   22   37    0     102.220    120.774    -18.554      7.211      0.846
 C2   C1 #7      C14   37   22   22    0     122.974    120.135      2.839      0.147      0.847
 C2   C1 #7      C19   37   22   22    0     122.976    120.135      2.841      0.147      0.847
 C13  C1 #7      C14   37   22   22    0     122.721    120.135      2.586      0.122      0.847
 C13  C1 #7      C19   37   22   22    0     122.720    120.135      2.585      0.122      0.847
 C14  C1 #7      C19   22   22   22    3      60.474     60.000      0.474      0.001      0.171
 C1   C2 #8      C3    22   37   37    0     132.660    125.777      6.883      0.796      0.805
 C1   C2 #8      C7    22   37   37    0     109.268    125.777    -16.509      5.364      0.805
 C3   C2 #8      C7    37   37   37    0     118.072    119.977     -1.905      0.054      0.669
 C2   C3 #9      C4    37   37   37    0     119.951    119.977     -0.026      0.000      0.669
 C2   C3 #9      H1    37   37    5    0     123.129    120.571      2.558      0.079      0.563
 C4   C3 #9      H1    37   37    5    0     116.919    120.571     -3.652      0.169      0.563
 C3   C4 #10     C5    37   37   37    0     120.955    119.977      0.978      0.014      0.669
 C3   C4 #10     H2    37   37    5    0     119.705    120.571     -0.866      0.009      0.563
 C5   C4 #10     H2    37   37    5    0     119.339    120.571     -1.232      0.019      0.563
 C4   C5 #11     C6    37   37   37    0     120.221    119.977      0.244      0.001      0.669
 C4   C5 #11     H3    37   37    5    0     119.849    120.571     -0.722      0.006      0.563
 C6   C5 #11     H3    37   37    5    0     119.930    120.571     -0.641      0.005      0.563
 C5   C6 #12     C7    37   37   37    0     118.747    119.977     -1.230      0.022      0.669
 C5   C6 #12     H4    37   37    5    0     119.844    120.571     -0.727      0.007      0.563
 C7   C6 #12     H4    37   37    5    0     121.409    120.571      0.838      0.009      0.563
 C2   C7 #13     C6    37   37   37    0     122.054    119.977      2.077      0.062      0.669
 C2   C7 #13     C8    37   37   37    1     109.618    122.227    -12.609      3.276      0.864
 C6   C7 #13     C8    37   37   37    1     128.327    122.227      6.100      0.675      0.864
 C7   C8 #14     C9    37   37   37    1     128.611    122.227      6.384      0.737      0.864
 C7   C8 #14     C13   37   37   37    1     109.483    122.227    -12.744      3.350      0.864
 C9   C8 #14     C13   37   37   37    0     121.907    119.977      1.930      0.054      0.669
 C8   C9 #15     C10   37   37   37    0     118.754    119.977     -1.223      0.022      0.669
 C8   C9 #15     H5    37   37    5    0     121.441    120.571      0.870      0.009      0.563
 C10  C9 #15     H5    37   37    5    0     119.805    120.571     -0.766      0.007      0.563
 C9   C10 #16    C11   37   37   37    0     120.276    119.977      0.299      0.001      0.669
 C9   C10 #16    H6    37   37    5    0     119.963    120.571     -0.608      0.005      0.563
 C11  C10 #16    H6    37   37    5    0     119.761    120.571     -0.810      0.008      0.563
 C10  C11 #17    C12   37   37   37    0     120.874    119.977      0.897      0.012      0.669
 C10  C11 #17    H7    37   37    5    0     119.597    120.571     -0.974      0.012      0.563
 C12  C11 #17    H7    37   37    5    0     119.528    120.571     -1.043      0.014      0.563
 C11  C12 #18    C13   37   37   37    0     119.877    119.977     -0.100      0.000      0.669
 C11  C12 #18    H8    37   37    5    0     117.508    120.571     -3.063      0.118      0.563
 C13  C12 #18    H8    37   37    5    0     122.615    120.571      2.044      0.051      0.563
 C1   C13 #19    C8    22   37   37    0     109.411    125.777    -16.366      5.267      0.805
 C1   C13 #19    C12   22   37   37    0     132.277    125.777      6.500      0.712      0.805
 C8   C13 #19    C12   37   37   37    0     118.312    119.977     -1.665      0.041      0.669
 C1   C14 #20    C15   22   22    3    0     121.008    119.252      1.756      0.057      0.861
 C1   C14 #20    C19   22   22   22    3      59.762     60.000     -0.238      0.000      0.171
 C1   C14 #20    C20   22   22    4    0     120.061    118.890      1.171      0.026      0.877
 C15  C14 #20    C19    3   22   22    0     116.090    119.252     -3.162      0.193      0.861
 C15  C14 #20    C20    3   22    4    0     111.817    119.718     -7.901      1.265      0.876
 C19  C14 #20    C20   22   22    4    0     118.753    118.890     -0.137      0.000      0.877
 O1   C15 #21    C14    7    3   22    0     121.017    121.851     -0.834      0.017      1.093
 O1   C15 #21    C16    7    3    2    1     123.182    122.623      0.559      0.006      0.936
 C14  C15 #21    C16   22    3    2    1     115.788    113.027      2.761      0.159      0.969
 CL1  C16 #22    C15   12    2    3    1     115.984    114.732      1.252      0.034      0.997
 CL1  C16 #22    C17   12    2    2    0     123.676    120.132      3.544      0.250      0.931
 C15  C16 #22    C17    3    2    2    1     120.240    111.297      8.943      0.896      0.545
 CL2  C17 #23    C16   12    2    2    0     123.673    120.132      3.541      0.250      0.931
 CL2  C17 #23    C18   12    2    3    1     115.986    114.732      1.254      0.034      0.997
 C16  C17 #23    C18    2    2    3    1     120.241    111.297      8.944      0.896      0.545
 O2   C18 #24    C17    7    3    2    1     123.183    122.623      0.560      0.006      0.936
 O2   C18 #24    C19    7    3   22    0     121.021    121.851     -0.830      0.017      1.093
 C17  C18 #24    C19    2    3   22    1     115.784    113.027      2.757      0.158      0.969
 C1   C19 #25    C14   22   22   22    3      59.764     60.000     -0.236      0.000      0.171
 C1   C19 #25    C18   22   22    3    0     121.009    119.252      1.757      0.058      0.861
 C1   C19 #25    C21   22   22    4    0     120.062    118.890      1.172      0.026      0.877
 C14  C19 #25    C18   22   22    3    0     116.094    119.252     -3.158      0.192      0.861
 C14  C19 #25    C21   22   22    4    0     118.755    118.890     -0.135      0.000      0.877
 C18  C19 #25    C21    3   22    4    0     111.811    119.718     -7.907      1.267      0.876
 N2   C20 #26    C14   42    4   22    0     176.820    180.000     -3.180      0.105      0.472
 N1   C21 #27    C19   42    4   22    0     176.820    180.000     -3.180      0.105      0.472

     TOTAL ANGLE STRAIN ENERGY =    34.7552


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #7      C13   37   22   37    0     102.220    -18.554      0.076     -1.067      0.300
 C13  C1 #7      C2    37   22   37    0     102.220    -18.554      0.078     -1.088      0.300
 C2   C1 #7      C14   37   22   22    0     122.974      2.839      0.076      0.163      0.300
 C14  C1 #7      C2    22   22   37    0     122.974      2.839      0.023      0.050      0.300
 C2   C1 #7      C19   37   22   22    0     122.976      2.841      0.076      0.163      0.300
 C19  C1 #7      C2    22   22   37    0     122.976      2.841      0.023      0.050      0.300
 C13  C1 #7      C14   37   22   22    0     122.721      2.586      0.078      0.152      0.300
 C14  C1 #7      C13   22   22   37    0     122.721      2.586      0.023      0.045      0.300
 C13  C1 #7      C19   37   22   22    0     122.720      2.585      0.078      0.152      0.300
 C19  C1 #7      C13   22   22   37    0     122.720      2.585      0.023      0.045      0.300
 C1   C2 #8      C3    22   37   37    0     132.660      6.883      0.076      0.396      0.300
 C3   C2 #8      C1    37   37   22    0     132.660      6.883      0.020      0.106      0.300
 C1   C2 #8      C7    22   37   37    0     109.268    -16.509      0.076     -0.949      0.300
 C7   C2 #8      C1    37   37   22    0     109.268    -16.509      0.050     -0.617      0.300
 C3   C2 #8      C7    37   37   37    0     118.072     -1.905      0.020      0.040     -0.411
 C7   C2 #8      C3    37   37   37    0     118.072     -1.905      0.050      0.097     -0.411
 C2   C3 #9      C4    37   37   37    0     119.951     -0.026      0.020      0.001     -0.411
 C4   C3 #9      C2    37   37   37    0     119.951     -0.026      0.027      0.001     -0.411
 C2   C3 #9      H1    37   37    5    0     123.129      2.558      0.020      0.033      0.250
 H1   C3 #9      C2     5   37   37    0     123.129      2.558     -0.003     -0.005      0.279
 C4   C3 #9      H1    37   37    5    0     116.919     -3.652      0.027     -0.061      0.250
 H1   C3 #9      C4     5   37   37    0     116.919     -3.652     -0.003      0.006      0.279
 C3   C4 #10     C5    37   37   37    0     120.955      0.978      0.027     -0.027     -0.411
 C5   C4 #10     C3    37   37   37    0     120.955      0.978      0.023     -0.023     -0.411
 C3   C4 #10     H2    37   37    5    0     119.705     -0.866      0.027     -0.015      0.250
 H2   C4 #10     C3     5   37   37    0     119.705     -0.866      0.005     -0.003      0.279
 C5   C4 #10     H2    37   37    5    0     119.339     -1.232      0.023     -0.018      0.250
 H2   C4 #10     C5     5   37   37    0     119.339     -1.232      0.005     -0.004      0.279
 C4   C5 #11     C6    37   37   37    0     120.221      0.244      0.023     -0.006     -0.411
 C6   C5 #11     C4    37   37   37    0     120.221      0.244      0.018     -0.004     -0.411
 C4   C5 #11     H3    37   37    5    0     119.849     -0.722      0.023     -0.011      0.250
 H3   C5 #11     C4     5   37   37    0     119.849     -0.722      0.004     -0.002      0.279
 C6   C5 #11     H3    37   37    5    0     119.930     -0.641      0.018     -0.007      0.250
 H3   C5 #11     C6     5   37   37    0     119.930     -0.641      0.004     -0.002      0.279
 C5   C6 #12     C7    37   37   37    0     118.747     -1.230      0.018      0.023     -0.411
 C7   C6 #12     C5    37   37   37    0     118.747     -1.230      0.017      0.021     -0.411
 C5   C6 #12     H4    37   37    5    0     119.844     -0.727      0.018     -0.008      0.250
 H4   C6 #12     C5     5   37   37    0     119.844     -0.727      0.001     -0.001      0.279
 C7   C6 #12     H4    37   37    5    0     121.409      0.838      0.017      0.009      0.250
 H4   C6 #12     C7     5   37   37    0     121.409      0.838      0.001      0.001      0.279
 C2   C7 #13     C6    37   37   37    0     122.054      2.077      0.050     -0.106     -0.411
 C6   C7 #13     C2    37   37   37    0     122.054      2.077      0.017     -0.036     -0.411
 C2   C7 #13     C8    37   37   37    1     109.618    -12.609      0.050     -0.471      0.300
 C8   C7 #13     C2    37   37   37    1     109.618    -12.609      0.022     -0.208      0.300
 C6   C7 #13     C8    37   37   37    1     128.327      6.100      0.017      0.077      0.300
 C8   C7 #13     C6    37   37   37    1     128.327      6.100      0.022      0.101      0.300
 C7   C8 #14     C9    37   37   37    1     128.611      6.384      0.022      0.105      0.300
 C9   C8 #14     C7    37   37   37    1     128.611      6.384      0.017      0.080      0.300
 C7   C8 #14     C13   37   37   37    1     109.483    -12.744      0.022     -0.210      0.300
 C13  C8 #14     C7    37   37   37    1     109.483    -12.744      0.047     -0.453      0.300
 C9   C8 #14     C13   37   37   37    0     121.907      1.930      0.017     -0.033     -0.411
 C13  C8 #14     C9    37   37   37    0     121.907      1.930      0.047     -0.094     -0.411
 C8   C9 #15     C10   37   37   37    0     118.754     -1.223      0.017      0.021     -0.411
 C10  C9 #15     C8    37   37   37    0     118.754     -1.223      0.019      0.024     -0.411
 C8   C9 #15     H5    37   37    5    0     121.441      0.870      0.017      0.009      0.250
 H5   C9 #15     C8     5   37   37    0     121.441      0.870      0.001      0.001      0.279
 C10  C9 #15     H5    37   37    5    0     119.805     -0.766      0.019     -0.009      0.250
 H5   C9 #15     C10    5   37   37    0     119.805     -0.766      0.001     -0.001      0.279
 C9   C10 #16    C11   37   37   37    0     120.276      0.299      0.019     -0.006     -0.411
 C11  C10 #16    C9    37   37   37    0     120.276      0.299      0.024     -0.007     -0.411
 C9   C10 #16    H6    37   37    5    0     119.963     -0.608      0.019     -0.007      0.250
 H6   C10 #16    C9     5   37   37    0     119.963     -0.608      0.004     -0.002      0.279
 C11  C10 #16    H6    37   37    5    0     119.761     -0.810      0.024     -0.012      0.250
 H6   C10 #16    C11    5   37   37    0     119.761     -0.810      0.004     -0.002      0.279
 C10  C11 #17    C12   37   37   37    0     120.874      0.897      0.024     -0.022     -0.411
 C12  C11 #17    C10   37   37   37    0     120.874      0.897      0.026     -0.024     -0.411
 C10  C11 #17    H7    37   37    5    0     119.597     -0.974      0.024     -0.014      0.250
 H7   C11 #17    C10    5   37   37    0     119.597     -0.974      0.005     -0.003      0.279
 C12  C11 #17    H7    37   37    5    0     119.528     -1.043      0.026     -0.017      0.250
 H7   C11 #17    C12    5   37   37    0     119.528     -1.043      0.005     -0.003      0.279
 C11  C12 #18    C13   37   37   37    0     119.877     -0.100      0.026      0.003     -0.411
 C13  C12 #18    C11   37   37   37    0     119.877     -0.100      0.021      0.002     -0.411
 C11  C12 #18    H8    37   37    5    0     117.508     -3.063      0.026     -0.050      0.250
 H8   C12 #18    C11    5   37   37    0     117.508     -3.063      0.002     -0.004      0.279
 C13  C12 #18    H8    37   37    5    0     122.615      2.044      0.021      0.027      0.250
 H8   C12 #18    C13    5   37   37    0     122.615      2.044      0.002      0.003      0.279
 C1   C13 #19    C8    22   37   37    0     109.411    -16.366      0.078     -0.960      0.300
 C8   C13 #19    C1    37   37   22    0     109.411    -16.366      0.047     -0.582      0.300
 C1   C13 #19    C12   22   37   37    0     132.277      6.500      0.078      0.381      0.300
 C12  C13 #19    C1    37   37   22    0     132.277      6.500      0.021      0.102      0.300
 C8   C13 #19    C12   37   37   37    0     118.312     -1.665      0.047      0.081     -0.411
 C12  C13 #19    C8    37   37   37    0     118.312     -1.665      0.021      0.036     -0.411
 C1   C14 #20    C15   22   22    3    0     121.008      1.756      0.023      0.031      0.300
 C15  C14 #20    C1     3   22   22    0     121.008      1.756      0.019      0.025      0.300
 C1   C14 #20    C20   22   22    4    0     120.061      1.171      0.023      0.020      0.300
 C20  C14 #20    C1     4   22   22    0     120.061      1.171      0.013      0.012      0.300
 C15  C14 #20    C19    3   22   22    0     116.090     -3.162      0.019     -0.045      0.300
 C19  C14 #20    C15   22   22    3    0     116.090     -3.162      0.034     -0.081      0.300
 C15  C14 #20    C20    3   22    4    0     111.817     -7.901      0.019     -0.112      0.300
 C20  C14 #20    C15    4   22    3    0     111.817     -7.901      0.013     -0.079      0.300
 C19  C14 #20    C20   22   22    4    0     118.753     -0.137      0.034     -0.004      0.300
 C20  C14 #20    C19    4   22   22    0     118.753     -0.137      0.013     -0.001      0.300
 O1   C15 #21    C14    7    3   22    0     121.017     -0.834      0.000      0.000      0.300
 C14  C15 #21    O1    22    3    7    0     121.017     -0.834      0.019     -0.012      0.300
 O1   C15 #21    C16    7    3    2    1     123.182      0.559      0.000      0.000      0.794
 C16  C15 #21    O1     2    3    7    1     123.182      0.559      0.020      0.006      0.214
 C14  C15 #21    C16   22    3    2    1     115.788      2.761      0.019      0.039      0.300
 C16  C15 #21    C14    2    3   22    1     115.788      2.761      0.020      0.042      0.300
 CL1  C16 #22    C15   12    2    3    1     115.984      1.252      0.005      0.008      0.500
 C15  C16 #22    CL1    3    2   12    1     115.984      1.252      0.020      0.019      0.300
 CL1  C16 #22    C17   12    2    2    0     123.676      3.544      0.005      0.024      0.500
 C17  C16 #22    CL1    2    2   12    0     123.676      3.544      0.006      0.017      0.300
 C15  C16 #22    C17    3    2    2    2     120.240      8.943      0.020      0.051      0.112
 C17  C16 #22    C15    2    2    3    2     120.240      8.943      0.006      0.022      0.155
 CL2  C17 #23    C16   12    2    2    0     123.673      3.541      0.005      0.024      0.500
 C16  C17 #23    CL2    2    2   12    0     123.673      3.541      0.006      0.017      0.300
 CL2  C17 #23    C18   12    2    3    1     115.986      1.254      0.005      0.008      0.500
 C18  C17 #23    CL2    3    2   12    1     115.986      1.254      0.020      0.019      0.300
 C16  C17 #23    C18    2    2    3    2     120.241      8.944      0.006      0.022      0.155
 C18  C17 #23    C16    3    2    2    2     120.241      8.944      0.020      0.051      0.112
 O2   C18 #24    C17    7    3    2    1     123.183      0.560      0.000      0.000      0.794
 C17  C18 #24    O2     2    3    7    1     123.183      0.560      0.020      0.006      0.214
 O2   C18 #24    C19    7    3   22    0     121.021     -0.830      0.000      0.000      0.300
 C19  C18 #24    O2    22    3    7    0     121.021     -0.830      0.019     -0.012      0.300
 C17  C18 #24    C19    2    3   22    1     115.784      2.757      0.020      0.042      0.300
 C19  C18 #24    C17   22    3    2    1     115.784      2.757      0.019      0.039      0.300
 C1   C19 #25    C18   22   22    3    0     121.009      1.757      0.023      0.031      0.300
 C18  C19 #25    C1     3   22   22    0     121.009      1.757      0.019      0.025      0.300
 C1   C19 #25    C21   22   22    4    0     120.062      1.172      0.023      0.020      0.300
 C21  C19 #25    C1     4   22   22    0     120.062      1.172      0.013      0.012      0.300
 C14  C19 #25    C18   22   22    3    0     116.094     -3.158      0.034     -0.081      0.300
 C18  C19 #25    C14    3   22   22    0     116.094     -3.158      0.019     -0.045      0.300
 C14  C19 #25    C21   22   22    4    0     118.755     -0.135      0.034     -0.003      0.300
 C21  C19 #25    C14    4   22   22    0     118.755     -0.135      0.013     -0.001      0.300
 C18  C19 #25    C21    3   22    4    0     111.811     -7.907      0.019     -0.112      0.300
 C21  C19 #25    C18    4   22    3    0     111.811     -7.907      0.013     -0.079      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.6844


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   C7 #13        22 37 37 37         0.000       0.000      0.035
 C1   C2   C7   C3 #9         22 37 37 37         0.000       0.000      0.035
 C3   C2   C7   C1 #7         37 37 37 22         0.000       0.000      0.035
 C2   C3   C4   H1 #28        37 37 37  5         0.000       0.000      0.015
 C2   C3   H1   C4 #10        37 37  5 37         0.000       0.000      0.015
 C4   C3   H1   C2 #8         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H2 #29        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #11        37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #9         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #30        37 37 37  5         0.000       0.000      0.015
 C4   C5   H3   C6 #12        37 37  5 37         0.000       0.000      0.015
 C6   C5   H3   C4 #10        37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H4 #31        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #13        37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #11        37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   C8 #14        37 37 37 37         0.000       0.000      0.035
 C2   C7   C8   C6 #12        37 37 37 37         0.000       0.000      0.035
 C6   C7   C8   C2 #8         37 37 37 37         0.000       0.000      0.035
 C7   C8   C9   C13 #19       37 37 37 37         0.000       0.000      0.035
 C7   C8   C13  C9 #15        37 37 37 37         0.000       0.000      0.035
 C9   C8   C13  C7 #13        37 37 37 37         0.000       0.000      0.035
 C8   C9   C10  H5 #32        37 37 37  5         0.000       0.000      0.015
 C8   C9   H5   C10 #16       37 37  5 37         0.000       0.000      0.015
 C10  C9   H5   C8 #14        37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H6 #33        37 37 37  5         0.000       0.000      0.015
 C9   C10  H6   C11 #17       37 37  5 37         0.000       0.000      0.015
 C11  C10  H6   C9 #15        37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H7 #34        37 37 37  5         0.000       0.000      0.015
 C10  C11  H7   C12 #18       37 37  5 37         0.000       0.000      0.015
 C12  C11  H7   C10 #16       37 37  5 37         0.000       0.000      0.015
 C11  C12  C13  H8 #35        37 37 37  5         0.000       0.000      0.015
 C11  C12  H8   C13 #19       37 37  5 37         0.000       0.000      0.015
 C13  C12  H8   C11 #17       37 37  5 37         0.000       0.000      0.015
 C1   C13  C8   C12 #18       22 37 37 37         0.000       0.000      0.035
 C1   C13  C12  C8 #14        22 37 37 37         0.000       0.000      0.035
 C8   C13  C12  C1 #7         37 37 37 22         0.000       0.000      0.035
 O1   C15  C14  C16 #22        7  3 22  2         1.118       0.004      0.130
 O1   C15  C16  C14 #20        7  3  2 22        -1.144       0.004      0.130
 C14  C15  C16  O1 #3         22  3  2  7         1.064       0.003      0.130
 CL1  C16  C15  C17 #23       12  2  3  2        -3.026       0.004      0.020
 CL1  C16  C17  C15 #21       12  2  2  3         3.268       0.005      0.020
 C15  C16  C17  CL1 #1         3  2  2 12        -3.148       0.004      0.020
 CL2  C17  C16  C18 #24       12  2  2  3        -3.269       0.005      0.020
 CL2  C17  C18  C16 #22       12  2  3  2         3.026       0.004      0.020
 C16  C17  C18  CL2 #2         2  2  3 12        -3.149       0.004      0.020
 O2   C18  C17  C19 #25        7  3  2 22         1.139       0.004      0.130
 O2   C18  C19  C17 #23        7  3 22  2        -1.112       0.004      0.130
 C17  C18  C19  O2 #4          2  3 22  7         1.059       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0470


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C16 #22    C15 #21    O1       12   2   3   7     1      27.337     0.527   0.000   2.500   0.000
 CL1  C16 #22    C15 #21    C14      12   2   3  22     1    -151.392     0.573   0.000   2.500   0.000
 CL1  C16 #22    C17 #23    CL2      12   2   2  12     0       0.000     0.000   0.000  12.000   0.000
 CL1  C16 #22    C17 #23    C18      12   2   2   3     0    -176.215     0.052   0.000  12.000   0.000
 CL2  C17 #23    C16 #22    C15      12   2   2   3     0     176.216     0.052   0.000  12.000   0.000
 CL2  C17 #23    C18 #24    O2       12   2   3   7     1     -27.341     0.527   0.000   2.500   0.000
 CL2  C17 #23    C18 #24    C19      12   2   3  22     1     151.394     0.573   0.000   2.500   0.000
 O1   C15 #21    C14 #20    C1        7   3  22  22     0      81.583     0.506   0.000   0.400   0.400
 O1   C15 #21    C14 #20    C19       7   3  22  22     0     150.489     0.292   0.000   0.400   0.400
 O1   C15 #21    C14 #20    C20       7   3  22   4     0     -68.892     0.369   0.000   0.400   0.400
 O1   C15 #21    C16 #22    C17       7   3   2   2     1    -149.160     0.545   0.362   1.978   0.000
 O2   C18 #24    C17 #23    C16       7   3   2   2     1     149.156     0.546   0.362   1.978   0.000
 O2   C18 #24    C19 #25    C1        7   3  22  22     0     -81.573     0.506   0.000   0.400   0.400
 O2   C18 #24    C19 #25    C14       7   3  22  22     0    -150.484     0.292   0.000   0.400   0.400
 O2   C18 #24    C19 #25    C21       7   3  22   4     0      68.894     0.369   0.000   0.400   0.400
 C1   C2 #8      C3 #9      C4       22  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #8      C3 #9      H1       22  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 C1   C2 #8      C7 #13     C6       22  37  37  37     0    -179.998     0.000   0.000   7.000   0.000
 C1   C2 #8      C7 #13     C8       22  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C1   C13 #19    C8 #14     C7       22  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C1   C13 #19    C8 #14     C9       22  37  37  37     0    -179.998     0.000   0.000   7.000   0.000
 C1   C13 #19    C12 #18    C11      22  37  37  37     0     179.996     0.000   0.000   7.000   0.000
 C1   C13 #19    C12 #18    H8       22  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 C1   C14 #20    C15 #21    C16      22  22   3   2     2     -99.658     0.000   0.000   0.000   0.000
 C1   C14 #20    C19 #25    C18      22  22  22   3     0     112.241     0.226   0.000   0.000   0.236
 C1   C14 #20    C19 #25    C21      22  22  22   4     0    -109.971     0.220   0.000   0.000   0.236
 C1   C19 #25    C14 #20    C15      22  22  22   3     0    -112.241     0.226   0.000   0.000   0.236
 C1   C19 #25    C14 #20    C20      22  22  22   4     0     109.970     0.220   0.000   0.000   0.236
 C1   C19 #25    C18 #24    C17      22  22   3   2     2      99.662     0.000   0.000   0.000   0.000
 C2   C1 #7      C13 #19    C8       37  22  37  37     0       0.000     0.000   0.000   0.000   0.000
 C2   C1 #7      C13 #19    C12      37  22  37  37     0    -179.997     0.000   0.000   0.000   0.000
 C2   C1 #7      C14 #20    C15      37  22  22   3     0      -8.126     0.225   0.000   0.000   0.236
 C2   C1 #7      C14 #20    C19      37  22  22  22     0    -112.222     0.226   0.000   0.000   0.236
 C2   C1 #7      C14 #20    C20      37  22  22   4     0     139.962     0.177   0.000   0.000   0.236
 C2   C1 #7      C19 #25    C14      37  22  22  22     0     112.218     0.226   0.000   0.000   0.236
 C2   C1 #7      C19 #25    C18      37  22  22   3     0       8.115     0.226   0.000   0.000   0.236
 C2   C1 #7      C19 #25    C21      37  22  22   4     0    -139.963     0.177   0.000   0.000   0.236
 C2   C3 #9      C4 #10     C5       37  37  37  37     0      -0.006     0.000   0.000   7.000   0.000
 C2   C3 #9      C4 #10     H2       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C2   C7 #13     C6 #12     C5       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C2   C7 #13     C6 #12     H4       37  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 C2   C7 #13     C8 #14     C9       37  37  37  37     1     179.996     0.000   0.000   2.000   0.000
 C2   C7 #13     C8 #14     C13      37  37  37  37     1      -0.003     0.000   0.000   2.000   0.000
 C3   C2 #8      C1 #7      C13      37  37  22  37     0    -179.995     0.000   0.000   0.000   0.000
 C3   C2 #8      C1 #7      C14      37  37  22  22     0      36.896     0.000   0.000   0.000   0.000
 C3   C2 #8      C1 #7      C19      37  37  22  22     0     -36.883     0.000   0.000   0.000   0.000
 C3   C2 #8      C7 #13     C6       37  37  37  37     0      -0.004     0.000   0.000   7.000   0.000
 C3   C2 #8      C7 #13     C8       37  37  37  37     0     179.997     0.000   0.000   7.000   0.000
 C3   C4 #10     C5 #11     C6       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H3       37  37  37   5     0    -179.995     0.000   0.000   7.000   0.000
 C4   C3 #9      C2 #8      C7       37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     C7       37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H4       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C5   C4 #10     C3 #9      H1       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 C6   C5 #11     C4 #10     H2       37  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     C9       37  37  37  37     1      -0.002     0.000   0.000   2.000   0.000
 C6   C7 #13     C8 #14     C13      37  37  37  37     1     179.999     0.000   0.000   2.000   0.000
 C7   C2 #8      C1 #7      C13      37  37  22  37     0      -0.002     0.000   0.000   0.000   0.000
 C7   C2 #8      C1 #7      C14      37  37  22  22     0    -143.111     0.000   0.000   0.000   0.000
 C7   C2 #8      C1 #7      C19      37  37  22  22     0     143.110     0.000   0.000   0.000   0.000
 C7   C2 #8      C3 #9      H1       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H3       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H5       37  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 C7   C8 #14     C13 #19    C12      37  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H4       37  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H6       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C8   C13 #19    C1 #7      C14      37  37  22  22     0     143.231     0.000   0.000   0.000   0.000
 C8   C13 #19    C1 #7      C19      37  37  22  22     0    -143.235     0.000   0.000   0.000   0.000
 C8   C13 #19    C12 #18    C11      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C13 #19    C12 #18    H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C8 #14     C13 #19    C12      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    C12      37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H7       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C10  C9 #15     C8 #14     C13      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C10  C11 #17    C12 #18    C13      37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C10  C11 #17    C12 #18    H8       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C11  C10 #16    C9 #15     H5       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C12  C11 #17    C10 #16    H6       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C12  C13 #19    C1 #7      C14      37  37  22  22     0     -36.766     0.000   0.000   0.000   0.000
 C12  C13 #19    C1 #7      C19      37  37  22  22     0      36.768     0.000   0.000   0.000   0.000
 C13  C1 #7      C14 #20    C15      37  22  22   3     0    -143.911     0.155   0.000   0.000   0.236
 C13  C1 #7      C14 #20    C19      37  22  22  22     0     111.993     0.226   0.000   0.000   0.236
 C13  C1 #7      C14 #20    C20      37  22  22   4     0       4.178     0.233   0.000   0.000   0.236
 C13  C1 #7      C19 #25    C14      37  22  22  22     0    -111.993     0.226   0.000   0.000   0.236
 C13  C1 #7      C19 #25    C18      37  22  22   3     0     143.904     0.155   0.000   0.000   0.236
 C13  C1 #7      C19 #25    C21      37  22  22   4     0      -4.175     0.233   0.000   0.000   0.236
 C13  C8 #14     C9 #15     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C13  C12 #18    C11 #17    H7       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C14  C1 #7      C19 #25    C18      22  22  22   3     0    -104.103     0.197   0.000   0.000   0.236
 C14  C1 #7      C19 #25    C21      22  22  22   4     0     107.819     0.213   0.000   0.000   0.236
 C14  C15 #21    C16 #22    C17      22   3   2   2     1      32.111     0.706   0.000   2.500   0.000
 C14  C19 #25    C18 #24    C17      22  22   3   2     2      30.752     0.000   0.000   0.000   0.000
 C15  C14 #20    C1 #7      C19       3  22  22  22     0     104.096     0.197   0.000   0.000   0.236
 C15  C14 #20    C19 #25    C18       3  22  22   3     0       0.000     0.236   0.000   0.000   0.236
 C15  C14 #20    C19 #25    C21       3  22  22   4     0     137.788     0.188   0.000   0.000   0.236
 C15  C16 #22    C17 #23    C18       3   2   2   3     0       0.001     0.000   0.000  12.000   0.000
 C16  C15 #21    C14 #20    C19       2   3  22  22     2     -30.753     0.000   0.000   0.000   0.000
 C16  C15 #21    C14 #20    C20       2   3  22   4     2     109.867     0.000   0.000   0.000   0.000
 C16  C17 #23    C18 #24    C19       2   2   3  22     1     -32.109     0.706   0.000   2.500   0.000
 C17  C18 #24    C19 #25    C21       2   3  22   4     2    -109.870     0.000   0.000   0.000   0.000
 C18  C19 #25    C14 #20    C20       3  22  22   4     0    -137.789     0.188   0.000   0.000   0.236
 C19  C1 #7      C14 #20    C20      22  22  22   4     0    -107.815     0.213   0.000   0.000   0.236
 C20  C14 #20    C19 #25    C21       4  22  22   4     0      -0.001     0.236   0.000   0.000   0.236
 H1   C3 #9      C4 #10     H2        5  37  37   5     0       0.006     0.000   0.000   7.000   0.000
 H2   C4 #10     C5 #11     H3        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H3   C5 #11     C6 #12     H4        5  37  37   5     0      -0.007     0.000   0.000   7.000   0.000
 H5   C9 #15     C10 #16    H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C10 #16    C11 #17    H7        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H7   C11 #17    C12 #18    H8        5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    12.1923


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -24.491    42.369   102.600   -60.232   -66.860     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      3.253    1.807    4.246   -2.439    1.478  4.089  0.276 
 O1 #3      CL1 #1      3.020    1.034    2.265   -1.231    6.475  3.845  0.128 
 O2 #4      CL2 #2      3.020    1.034    2.265   -1.231    6.474  3.845  0.128 
 N1 #5      O2 #4       3.829   -0.067    0.048   -0.115   27.185  3.717  0.070 
 N2 #6      O1 #3       3.829   -0.067    0.048   -0.115   27.185  3.717  0.070 
 N2 #6      N1 #5       3.969   -0.071    0.056   -0.127   25.646  3.890  0.072 
 C1 #7      O1 #3       3.286    0.041    0.366   -0.325   -2.724  3.776  0.066 
 C1 #7      O2 #4       3.286    0.041    0.366   -0.325   -2.724  3.776  0.066 
 C1 #7      N1 #5       3.622   -0.042    0.199   -0.240   -2.418  3.938  0.070 
 C1 #7      N2 #6       3.622   -0.042    0.199   -0.240   -2.418  3.938  0.070 
 C2 #8      O1 #3       3.482    0.000    0.262   -0.261    1.715  3.916  0.061 
 C2 #8      O2 #4       3.482    0.000    0.262   -0.261    1.715  3.916  0.061 
 C3 #9      CL1 #1      5.030   -0.065    0.011   -0.076    1.373  4.142  0.136 
 C3 #9      CL2 #2      5.030   -0.065    0.011   -0.076    1.373  4.142  0.136 
 C3 #9      O1 #3       3.474    0.004    0.269   -0.266    8.057  3.916  0.061 
 C3 #9      O2 #4       3.474    0.004    0.269   -0.266    8.057  3.916  0.061 
 C4 #10     C1 #7       3.925   -0.062    0.115   -0.177   -0.602  4.095  0.067 
 C5 #11     C1 #7       4.339   -0.060    0.032   -0.092   -0.726  4.095  0.067 
 C5 #11     C2 #8       2.816    3.682    5.449   -1.767    0.417  4.193  0.068 
 C6 #12     C1 #7       3.756   -0.037    0.198   -0.235   -0.628  4.095  0.067 
 C6 #12     C3 #9       2.818    3.649    5.405   -1.756    1.954  4.193  0.068 
 C7 #13     C4 #10      2.764    4.404    6.391   -1.987    0.000  4.193  0.068 
 C8 #14     C3 #9       3.658    0.036    0.366   -0.330    0.000  4.193  0.068 
 C8 #14     C4 #10      4.209   -0.068    0.065   -0.132    0.000  4.193  0.068 
 C8 #14     C5 #11      3.791   -0.023    0.238   -0.261    0.000  4.193  0.068 
 C9 #15     C1 #7       3.756   -0.038    0.197   -0.235   -0.628  4.095  0.067 
 C9 #15     C2 #8       3.709    0.009    0.311   -0.302    0.318  4.193  0.068 
 C9 #15     C5 #11      4.566   -0.055    0.022   -0.078    1.619  4.193  0.068 
 C9 #15     C6 #12      3.188    0.879    1.679   -0.800    1.731  4.193  0.068 
 C10 #16    C1 #7       4.338   -0.060    0.032   -0.092   -0.726  4.095  0.067 
 C10 #16    C2 #8       4.715   -0.048    0.015   -0.063    0.335  4.193  0.068 
 C10 #16    C6 #12      4.567   -0.055    0.022   -0.077    1.618  4.193  0.068 
 C10 #16    C7 #13      3.794   -0.024    0.236   -0.260    0.000  4.193  0.068 
 C11 #17    N1 #5       4.649   -0.044    0.011   -0.055    5.905  4.055  0.068 
 C11 #17    N2 #6       4.649   -0.044    0.011   -0.055    5.905  4.055  0.068 
 C11 #17    C1 #7       3.923   -0.062    0.115   -0.177   -0.602  4.095  0.067 
 C11 #17    C2 #8       4.746   -0.047    0.013   -0.060    0.332  4.193  0.068 
 C11 #17    C7 #13      4.211   -0.068    0.064   -0.132    0.000  4.193  0.068 
 C11 #17    C8 #14      2.766    4.366    6.341   -1.975    0.000  4.193  0.068 
 C12 #18    N1 #5       3.542    0.033    0.361   -0.328    7.725  4.055  0.068 
 C12 #18    N2 #6       3.542    0.033    0.361   -0.327    7.725  4.055  0.068 
 C12 #18    C2 #8       3.794   -0.024    0.236   -0.260    0.311  4.193  0.068 
 C12 #18    C7 #13      3.657    0.037    0.367   -0.331    0.000  4.193  0.068 
 C12 #18    C9 #15      2.818    3.650    5.407   -1.757    1.954  4.193  0.068 
 C13 #19    O1 #3       4.443   -0.041    0.012   -0.053    1.348  3.916  0.061 
 C13 #19    O2 #4       4.442   -0.041    0.012   -0.053    1.348  3.916  0.061 
 C13 #19    N1 #5       3.811   -0.055    0.149   -0.204    1.533  4.055  0.068 
 C13 #19    N2 #6       3.811   -0.055    0.149   -0.204    1.533  4.055  0.068 
 C13 #19    C3 #9       3.795   -0.024    0.236   -0.260    0.311  4.193  0.068 
 C13 #19    C4 #10      4.744   -0.047    0.014   -0.060    0.332  4.193  0.068 
 C13 #19    C5 #11      4.712   -0.048    0.015   -0.063    0.335  4.193  0.068 
 C13 #19    C6 #12      3.704    0.012    0.316   -0.304    0.318  4.193  0.068 
 C13 #19    C10 #16     2.812    3.731    5.513   -1.782    0.418  4.193  0.068 
 C14 #20    CL1 #1      4.022   -0.137    0.143   -0.280   -0.899  4.038  0.136 
 C14 #20    CL2 #2      4.601   -0.091    0.025   -0.116   -1.050  4.038  0.136 
 C14 #20    O2 #4       3.643   -0.062    0.103   -0.166   -4.036  3.776  0.066 
 C14 #20    N1 #5       3.582   -0.030    0.228   -0.259   -4.011  3.938  0.070 
 C14 #20    C3 #9       3.408    0.182    0.624   -0.442   -1.134  4.095  0.067 
 C14 #20    C7 #13      3.779   -0.043    0.184   -0.226    0.000  4.095  0.067 
 C14 #20    C8 #14      3.778   -0.042    0.184   -0.226    0.000  4.095  0.067 
 C14 #20    C12 #18     3.398    0.195    0.646   -0.450   -1.138  4.095  0.067 
 C15 #21    CL2 #2      4.083   -0.135    0.118   -0.254   -4.687  4.038  0.136 
 C15 #21    O2 #4       3.971   -0.060    0.034   -0.094  -26.156  3.776  0.066 
 C15 #21    N2 #6       3.434    0.039    0.379   -0.340  -22.130  3.938  0.070 
 C15 #21    C2 #8       3.134    0.791    1.548   -0.757   -1.391  4.095  0.067 
 C15 #21    C3 #9       3.249    0.458    1.059   -0.601   -8.389  4.095  0.067 
 C15 #21    C4 #10      4.534   -0.051    0.018   -0.069   -6.037  4.095  0.067 
 C15 #21    C7 #13      4.401   -0.057    0.026   -0.083    0.000  4.095  0.067 
 C15 #21    C13 #19     3.969   -0.065    0.100   -0.164   -1.102  4.095  0.067 
 C16 #22    O2 #4       3.526   -0.016    0.225   -0.241   -6.129  3.916  0.061 
 C16 #22    N2 #6       4.382   -0.057    0.025   -0.082   -6.445  4.055  0.068 
 C16 #22    C1 #7       3.547    0.052    0.393   -0.341    0.684  4.095  0.067 
 C16 #22    C2 #8       3.975   -0.059    0.133   -0.192   -0.408  4.193  0.068 
 C16 #22    C3 #9       3.749   -0.008    0.273   -0.281   -2.025  4.193  0.068 
 C17 #23    O1 #3       3.526   -0.016    0.225   -0.241   -6.129  3.916  0.061 
 C17 #23    N1 #5       4.382   -0.057    0.025   -0.082   -6.445  4.055  0.068 
 C17 #23    C1 #7       3.547    0.052    0.393   -0.341    0.684  4.095  0.067 
 C17 #23    C2 #8       3.975   -0.059    0.133   -0.192   -0.408  4.193  0.068 
 C17 #23    C3 #9       3.749   -0.008    0.273   -0.281   -2.025  4.193  0.068 
 C17 #23    C14 #20     2.897    2.109    3.362   -1.253    1.370  4.095  0.067 
 C18 #24    CL1 #1      4.083   -0.135    0.118   -0.254   -4.687  4.038  0.136 
 C18 #24    O1 #3       3.971   -0.060    0.034   -0.094  -26.155  3.776  0.066 
 C18 #24    N1 #5       3.433    0.039    0.379   -0.340  -22.130  3.938  0.070 
 C18 #24    C2 #8       3.134    0.791    1.548   -0.757   -1.391  4.095  0.067 
 C18 #24    C3 #9       3.249    0.458    1.058   -0.601   -8.389  4.095  0.067 
 C18 #24    C4 #10      4.534   -0.051    0.018   -0.069   -6.037  4.095  0.067 
 C18 #24    C7 #13      4.401   -0.057    0.026   -0.083    0.000  4.095  0.067 
 C18 #24    C13 #19     3.969   -0.065    0.100   -0.164   -1.102  4.095  0.067 
 C18 #24    C15 #21     2.838    1.973    3.185   -1.213   26.618  3.984  0.068 
 C19 #25    CL1 #1      4.601   -0.091    0.025   -0.116   -1.050  4.038  0.136 
 C19 #25    CL2 #2      4.022   -0.137    0.143   -0.280   -0.899  4.038  0.136 
 C19 #25    O1 #3       3.643   -0.062    0.103   -0.166   -4.036  3.776  0.066 
 C19 #25    N2 #6       3.582   -0.030    0.228   -0.259   -4.011  3.938  0.070 
 C19 #25    C3 #9       3.408    0.182    0.624   -0.442   -1.134  4.095  0.067 
 C19 #25    C7 #13      3.779   -0.043    0.184   -0.226    0.000  4.095  0.067 
 C19 #25    C8 #14      3.778   -0.042    0.184   -0.226    0.000  4.095  0.067 
 C19 #25    C12 #18     3.398    0.195    0.646   -0.450   -1.138  4.095  0.067 
 C19 #25    C16 #22     2.897    2.110    3.363   -1.253    1.370  4.095  0.067 
 C20 #26    CL1 #1      4.650   -0.095    0.028   -0.124   -4.472  4.122  0.137 
 C20 #26    O1 #3       2.981    0.714    1.406   -0.692  -21.173  3.889  0.062 
 C20 #26    N1 #5       3.595   -0.004    0.285   -0.289  -22.947  4.032  0.068 
 C20 #26    C2 #8       3.903   -0.052    0.158   -0.210   -0.912  4.174  0.068 
 C20 #26    C3 #9       4.761   -0.045    0.012   -0.057   -4.680  4.174  0.068 
 C20 #26    C7 #13      4.717   -0.047    0.014   -0.061    0.000  4.174  0.068 
 C20 #26    C8 #14      4.334   -0.064    0.042   -0.106    0.000  4.174  0.068 
 C20 #26    C11 #17     4.493   -0.058    0.026   -0.084   -4.957  4.174  0.068 
 C20 #26    C12 #18     3.213    0.737    1.475   -0.738   -6.901  4.174  0.068 
 C20 #26    C13 #19     3.082    1.287    2.250   -0.964   -1.150  4.174  0.068 
 C20 #26    C16 #22     3.451    0.214    0.681   -0.467    4.966  4.174  0.068 
 C20 #26    C17 #23     3.977   -0.061    0.125   -0.186    5.757  4.174  0.068 
 C20 #26    C18 #24     3.761   -0.043    0.183   -0.226   16.417  4.073  0.067 
 C21 #27    CL2 #2      4.650   -0.095    0.028   -0.124   -4.472  4.122  0.137 
 C21 #27    O2 #4       2.981    0.714    1.406   -0.692  -21.173  3.889  0.062 
 C21 #27    N2 #6       3.595   -0.004    0.285   -0.289  -22.947  4.032  0.068 
 C21 #27    C2 #8       3.903   -0.052    0.158   -0.210   -0.912  4.174  0.068 
 C21 #27    C3 #9       4.761   -0.045    0.012   -0.057   -4.680  4.174  0.068 
 C21 #27    C7 #13      4.717   -0.047    0.014   -0.061    0.000  4.174  0.068 
 C21 #27    C8 #14      4.334   -0.064    0.042   -0.106    0.000  4.174  0.068 
 C21 #27    C11 #17     4.493   -0.058    0.026   -0.084   -4.957  4.174  0.068 
 C21 #27    C12 #18     3.213    0.737    1.475   -0.738   -6.901  4.174  0.068 
 C21 #27    C13 #19     3.082    1.287    2.250   -0.964   -1.150  4.174  0.068 
 C21 #27    C15 #21     3.761   -0.043    0.183   -0.226   16.417  4.073  0.067 
 C21 #27    C16 #22     3.977   -0.061    0.125   -0.186    5.757  4.174  0.068 
 C21 #27    C17 #23     3.451    0.214    0.681   -0.467    4.966  4.174  0.068 
 C21 #27    C20 #26     2.918    2.308    3.635   -1.327   17.153  4.154  0.068 
 H1 #28     CL1 #1      4.107   -0.040    0.014   -0.054   -1.678  3.713  0.053 
 H1 #28     CL2 #2      4.107   -0.040    0.014   -0.054   -1.678  3.713  0.053 
 H1 #28     O1 #3       3.142   -0.033    0.062   -0.096   -8.896  3.280  0.036 
 H1 #28     O2 #4       3.142   -0.033    0.062   -0.096   -8.896  3.280  0.036 
 H1 #28     C1 #7       3.043    0.064    0.238   -0.174    0.773  3.633  0.027 
 H1 #28     C5 #11      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H1 #28     C6 #12      3.898   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H1 #28     C7 #13      3.424   -0.008    0.088   -0.096    0.000  3.793  0.025 
 H1 #28     C14 #20     3.321   -0.014    0.085   -0.099    1.551  3.633  0.027 
 H1 #28     C15 #21     2.804    0.289    0.583   -0.295    9.698  3.633  0.027 
 H1 #28     C16 #22     2.937    0.246    0.504   -0.258    2.575  3.793  0.025 
 H1 #28     C17 #23     2.937    0.246    0.504   -0.258    2.575  3.793  0.025 
 H1 #28     C18 #24     2.804    0.289    0.583   -0.295    9.698  3.633  0.027 
 H1 #28     C19 #25     3.321   -0.014    0.085   -0.099    1.551  3.633  0.027 
 H2 #29     C2 #8       3.404   -0.005    0.094   -0.099   -0.346  3.793  0.025 
 H2 #29     C6 #12      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H2 #29     C7 #13      3.853   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H2 #29     H1 #28      2.430    0.085    0.243   -0.159    2.260  2.970  0.022 
 H3 #30     C2 #8       3.903   -0.024    0.017   -0.041   -0.403  3.793  0.025 
 H3 #30     C3 #9       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H3 #30     C7 #13      3.384   -0.002    0.102   -0.103    0.000  3.793  0.025 
 H3 #30     H2 #29      2.472    0.059    0.201   -0.142    2.222  2.970  0.022 
 H4 #31     C2 #8       3.450   -0.011    0.080   -0.091   -0.342  3.793  0.025 
 H4 #31     C3 #9       3.904   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H4 #31     C4 #10      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #31     C8 #14      2.869    0.342    0.642   -0.300    0.000  3.793  0.025 
 H4 #31     C9 #15      2.992    0.184    0.413   -0.229   -2.456  3.793  0.025 
 H4 #31     H3 #30      2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H5 #32     C6 #12      2.995    0.181    0.409   -0.227   -2.453  3.793  0.025 
 H5 #32     C7 #13      2.874    0.333    0.629   -0.296    0.000  3.793  0.025 
 H5 #32     C11 #17     3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H5 #32     C12 #18     3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H5 #32     C13 #19     3.447   -0.010    0.081   -0.092   -0.342  3.793  0.025 
 H5 #32     H4 #31      2.442    0.076    0.230   -0.154    2.998  2.970  0.022 
 H6 #33     C8 #14      3.385   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H6 #33     C12 #18     3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H6 #33     C13 #19     3.899   -0.024    0.017   -0.041   -0.404  3.793  0.025 
 H6 #33     H5 #32      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H7 #34     C8 #14      3.855   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H7 #34     C9 #15      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #34     C13 #19     3.402   -0.005    0.095   -0.100   -0.346  3.793  0.025 
 H7 #34     H6 #33      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H8 #35     N1 #5       2.889    0.139    0.371   -0.232   -9.442  3.563  0.030 
 H8 #35     N2 #6       2.889    0.139    0.371   -0.232   -9.442  3.563  0.030 
 H8 #35     C1 #7       3.031    0.071    0.249   -0.178    0.776  3.633  0.027 
 H8 #35     C8 #14      3.426   -0.008    0.088   -0.095    0.000  3.793  0.025 
 H8 #35     C9 #15      3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H8 #35     C10 #16     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #35     C14 #20     3.296   -0.011    0.093   -0.104    1.563  3.633  0.027 
 H8 #35     C19 #25     3.296   -0.011    0.093   -0.104    1.563  3.633  0.027 
 H8 #35     C20 #26     2.784    0.465    0.817   -0.352    7.945  3.763  0.025 
 H8 #35     C21 #27     2.784    0.465    0.817   -0.352    7.945  3.763  0.025 
 H8 #35     H7 #34      2.438    0.079    0.235   -0.156    2.252  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SALVEG

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  2 PI electrons
      PI PAIR ON SP2-N           6
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    O2 #3         7    O3 #4         7
 N1 #5         8    N2 #6        10    C1 #7         3    C2 #8         1
 C3 #9         1    C4 #10        1    C5 #11        3    C6 #12        1
 C7 #13        1    C8 #14        1    C9 #15        1    H1 #16       23
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    O2 #3       O=CN   O3 #4       O=CN
 N1 #5       NR     N2 #6       NC=O   C1 #7       C=ON   C2 #8       CR  
 C3 #9       CR     C4 #10      CR     C5 #11      C=ON   C6 #12      CR  
 C7 #13      CR     C8 #14      CR     C9 #15      CR     H1 #16      HNR 
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.369    O1 #2     -0.500    O2 #3     -0.570    O3 #4     -0.570
 N1 #5     -0.692    N2 #6     -0.420    C1 #7      0.569    C2 #8      0.061
 C3 #9      0.270    C4 #10     0.255    C5 #11     0.569    C6 #12     0.300
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H1 #16     0.360
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -65.30963
 
 Bond Stretching          1.32528
 Angle Bending            8.55592
 Out-of-Plane Bending     0.13859
 Stretch-Bend             0.07537
 Bond Torsion
     Rotatable Bonds     -7.49266
     Ring Bonds           9.30398
     Total Torsion        1.81132
 Nonbonded
     vdW Repulsion       39.49590
     vdW Attraction     -28.20141
     Net vdW             11.29449
 Electrostatic          -88.51060
 
     RMS gradient =  1.95E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         17    7     0      1.498    1.500   -0.002     0.003     8.770
 S1 #1      N1 #5         17    8     0      1.672    1.663    0.009     0.024     3.901
 S1 #1      C4 #10        17    1     0      1.821    1.813    0.008     0.013     2.841
 O2 #3      C1 #7          7    3     0      1.222    1.222    0.000     0.000    12.950
 O3 #4      C5 #11         7    3     0      1.222    1.222    0.000     0.000    12.950
 N1 #5      C3 #9          8    1     0      1.468    1.451    0.017     0.097     5.084
 N1 #5      H1 #16         8   23     0      1.021    1.019    0.002     0.001     6.490
 N2 #6      C1 #7         10    3     0      1.365    1.369   -0.004     0.006     5.829
 N2 #6      C5 #11        10    3     0      1.364    1.369   -0.005     0.009     5.829
 N2 #6      C6 #12        10    1     0      1.444    1.436    0.008     0.021     4.664
 C1 #7      C2 #8          3    1     0      1.511    1.492    0.019     0.110     4.190
 C2 #8      C3 #9          1    1     0      1.526    1.508    0.018     0.093     4.258
 C2 #8      C4 #10         1    1     0      1.524    1.508    0.016     0.077     4.258
 C2 #8      H2 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #9      C7 #13         1    1     0      1.546    1.508    0.038     0.406     4.258
 C3 #9      H3 #18         1    5     0      1.101    1.093    0.008     0.020     4.766
 C4 #10     C5 #11         1    3     0      1.499    1.492    0.007     0.015     4.190
 C4 #10     H4 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #12     H5 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #12     H6 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #12     H7 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #13     C8 #14         1    1     0      1.534    1.508    0.026     0.191     4.258
 C7 #13     C9 #15         1    1     0      1.536    1.508    0.028     0.220     4.258
 C7 #13     H8 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #14     H9 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #14     H10 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #14     H11 #26        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #15     H12 #27        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #15     H13 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #15     H14 #29        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.3253


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1     7   17    8    0     110.380    113.808     -3.428      0.379      1.438
 O1   S1 #1      C4     7   17    1    0     107.629    107.104      0.525      0.008      1.408
 N1   S1 #1      C4     8   17    1    0      91.437     91.498     -0.061      0.000      1.661
 S1   N1 #5      C3    17    8    1    0     114.444    117.478     -3.034      0.226      1.096
 S1   N1 #5      H1    17    8   23    0     113.477    116.842     -3.365      0.164      0.647
 C3   N1 #5      H1     1    8   23    0     109.182    109.062      0.120      0.000      0.763
 C1   N2 #6      C5     3   10    3    0     112.731    120.274     -7.543      0.931      0.709
 C1   N2 #6      C6     3   10    1    0     123.330    119.600      3.730      0.244      0.821
 C5   N2 #6      C6     3   10    1    0     123.842    119.600      4.242      0.314      0.821
 O2   C1 #7      N2     7    3   10    0     125.489    127.152     -1.663      0.056      0.907
 O2   C1 #7      C2     7    3    1    0     125.225    124.410      0.815      0.014      0.938
 N2   C1 #7      C2    10    3    1    0     109.120    112.735     -3.615      0.289      0.984
 C1   C2 #8      C3     3    1    1    0     117.156    107.517      9.639      1.476      0.777
 C1   C2 #8      C4     3    1    1    0     103.093    107.517     -4.424      0.344      0.777
 C1   C2 #8      H2     3    1    5    0     107.133    108.385     -1.252      0.023      0.650
 C3   C2 #8      C4     1    1    1    0     107.420    109.608     -2.188      0.091      0.851
 C3   C2 #8      H2     1    1    5    0     111.468    110.549      0.919      0.012      0.636
 C4   C2 #8      H2     1    1    5    0     110.179    110.549     -0.370      0.002      0.636
 N1   C3 #9      C2     8    1    1    0     104.049    108.290     -4.241      0.315      0.777
 N1   C3 #9      C7     8    1    1    0     113.498    108.290      5.208      0.445      0.777
 N1   C3 #9      H3     8    1    5    0     106.909    110.297     -3.388      0.168      0.653
 C2   C3 #9      C7     1    1    1    0     117.391    109.608      7.783      1.069      0.851
 C2   C3 #9      H3     1    1    5    0     107.094    110.549     -3.455      0.170      0.636
 C7   C3 #9      H3     1    1    5    0     107.315    110.549     -3.234      0.149      0.636
 S1   C4 #10     C2    17    1    1    0     108.588    108.578      0.010      0.000      1.089
 S1   C4 #10     C5    17    1    3    0     108.694    108.602      0.092      0.000      1.092
 S1   C4 #10     H4    17    1    5    0     110.496    107.944      2.552      0.089      0.634
 C2   C4 #10     C5     1    1    3    0     104.740    107.517     -2.777      0.134      0.777
 C2   C4 #10     H4     1    1    5    0     112.710    110.549      2.161      0.064      0.636
 C5   C4 #10     H4     3    1    5    0     111.381    108.385      2.996      0.125      0.650
 O3   C5 #11     N2     7    3   10    0     126.305    127.152     -0.847      0.014      0.907
 O3   C5 #11     C4     7    3    1    0     125.200    124.410      0.790      0.013      0.938
 N2   C5 #11     C4    10    3    1    0     108.481    112.735     -4.254      0.402      0.984
 N2   C6 #12     H5    10    1    5    0     110.645    107.646      2.999      0.143      0.740
 N2   C6 #12     H6    10    1    5    0     108.248    107.646      0.602      0.006      0.740
 N2   C6 #12     H7    10    1    5    0     109.907    107.646      2.261      0.082      0.740
 H5   C6 #12     H6     5    1    5    0     109.224    108.836      0.388      0.002      0.516
 H5   C6 #12     H7     5    1    5    0     110.032    108.836      1.196      0.016      0.516
 H6   C6 #12     H7     5    1    5    0     108.738    108.836     -0.098      0.000      0.516
 C3   C7 #13     C8     1    1    1    0     111.149    109.608      1.541      0.044      0.851
 C3   C7 #13     C9     1    1    1    0     111.902    109.608      2.294      0.097      0.851
 C3   C7 #13     H8     1    1    5    0     109.795    110.549     -0.754      0.008      0.636
 C8   C7 #13     C9     1    1    1    0     108.546    109.608     -1.062      0.021      0.851
 C8   C7 #13     H8     1    1    5    0     108.433    110.549     -2.116      0.063      0.636
 C9   C7 #13     H8     1    1    5    0     106.863    110.549     -3.686      0.194      0.636
 C7   C8 #14     H9     1    1    5    0     110.704    110.549      0.155      0.000      0.636
 C7   C8 #14     H10    1    1    5    0     111.894    110.549      1.345      0.025      0.636
 C7   C8 #14     H11    1    1    5    0     111.088    110.549      0.539      0.004      0.636
 H9   C8 #14     H10    5    1    5    0     107.225    108.836     -1.611      0.030      0.516
 H9   C8 #14     H11    5    1    5    0     107.866    108.836     -0.970      0.011      0.516
 H10  C8 #14     H11    5    1    5    0     107.880    108.836     -0.956      0.010      0.516
 C7   C9 #15     H12    1    1    5    0     110.758    110.549      0.209      0.001      0.636
 C7   C9 #15     H13    1    1    5    0     111.262    110.549      0.713      0.007      0.636
 C7   C9 #15     H14    1    1    5    0     111.435    110.549      0.886      0.011      0.636
 H12  C9 #15     H13    5    1    5    0     107.938    108.836     -0.898      0.009      0.516
 H12  C9 #15     H14    5    1    5    0     107.011    108.836     -1.825      0.038      0.516
 H13  C9 #15     H14    5    1    5    0     108.263    108.836     -0.573      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.5559


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      N1     7   17    8    0     110.380     -3.428     -0.002      0.005      0.300
 N1   S1 #1      O1     8   17    7    0     110.380     -3.428      0.009     -0.024      0.300
 O1   S1 #1      C4     7   17    1    0     107.629      0.525     -0.002     -0.001      0.300
 C4   S1 #1      O1     1   17    7    0     107.629      0.525      0.008      0.003      0.300
 N1   S1 #1      C4     8   17    1    0      91.437     -0.061      0.009      0.000      0.300
 C4   S1 #1      N1     1   17    8    0      91.437     -0.061      0.008      0.000      0.300
 S1   N1 #5      C3    17    8    1    0     114.444     -3.034      0.009     -0.036      0.500
 C3   N1 #5      S1     1    8   17    0     114.444     -3.034      0.017     -0.038      0.300
 S1   N1 #5      H1    17    8   23    0     113.477     -3.365      0.009     -0.028      0.350
 H1   N1 #5      S1    23    8   17    0     113.477     -3.365      0.002     -0.001      0.050
 C3   N1 #5      H1     1    8   23    0     109.182      0.120      0.017      0.002      0.309
 H1   N1 #5      C3    23    8    1    0     109.182      0.120      0.002      0.000      0.135
 C1   N2 #6      C5     3   10    3    0     112.731     -7.543     -0.004     -0.016     -0.219
 C5   N2 #6      C1     3   10    3    0     112.731     -7.543     -0.005     -0.020     -0.219
 C1   N2 #6      C6     3   10    1    0     123.330      3.730     -0.004     -0.012      0.340
 C6   N2 #6      C1     1   10    3    0     123.330      3.730      0.008     -0.002     -0.021
 C5   N2 #6      C6     3   10    1    0     123.842      4.242     -0.005     -0.017      0.340
 C6   N2 #6      C5     1   10    3    0     123.842      4.242      0.008     -0.002     -0.021
 O2   C1 #7      N2     7    3   10    0     125.489     -1.663      0.000      0.001      0.771
 N2   C1 #7      O2    10    3    7    0     125.489     -1.663     -0.004      0.006      0.353
 O2   C1 #7      C2     7    3    1    0     125.225      0.815      0.000     -0.001      0.856
 C2   C1 #7      O2     1    3    7    0     125.225      0.815      0.019      0.006      0.154
 N2   C1 #7      C2    10    3    1    0     109.120     -3.615     -0.004      0.025      0.732
 C2   C1 #7      N2     1    3   10    0     109.120     -3.615      0.019     -0.039      0.223
 C1   C2 #8      C3     3    1    1    0     117.156      9.639      0.019      0.043      0.092
 C3   C2 #8      C1     1    1    3    0     117.156      9.639      0.018      0.091      0.211
 C1   C2 #8      C4     3    1    1    0     103.093     -4.424      0.019     -0.020      0.092
 C4   C2 #8      C1     1    1    3    0     103.093     -4.424      0.016     -0.038      0.211
 C1   C2 #8      H2     3    1    5    0     107.133     -1.252      0.019     -0.010      0.157
 H2   C2 #8      C1     5    1    3    0     107.133     -1.252      0.004     -0.001      0.115
 C3   C2 #8      C4     1    1    1    0     107.420     -2.188      0.018     -0.020      0.206
 C4   C2 #8      C3     1    1    1    0     107.420     -2.188      0.016     -0.018      0.206
 C3   C2 #8      H2     1    1    5    0     111.468      0.919      0.018      0.009      0.227
 H2   C2 #8      C3     5    1    1    0     111.468      0.919      0.004      0.001      0.070
 C4   C2 #8      H2     1    1    5    0     110.179     -0.370      0.016     -0.003      0.227
 H2   C2 #8      C4     5    1    1    0     110.179     -0.370      0.004      0.000      0.070
 N1   C3 #9      C2     8    1    1    0     104.049     -4.241      0.017     -0.050      0.282
 C2   C3 #9      N1     1    1    8    0     104.049     -4.241      0.018     -0.026      0.136
 N1   C3 #9      C7     8    1    1    0     113.498      5.208      0.017      0.061      0.282
 C7   C3 #9      N1     1    1    8    0     113.498      5.208      0.038      0.067      0.136
 N1   C3 #9      H3     8    1    5    0     106.909     -3.388      0.017     -0.050      0.358
 H3   C3 #9      N1     5    1    8    0     106.909     -3.388      0.008     -0.002      0.027
 C2   C3 #9      C7     1    1    1    0     117.391      7.783      0.018      0.071      0.206
 C7   C3 #9      C2     1    1    1    0     117.391      7.783      0.038      0.152      0.206
 C2   C3 #9      H3     1    1    5    0     107.094     -3.455      0.018     -0.035      0.227
 H3   C3 #9      C2     5    1    1    0     107.094     -3.455      0.008     -0.005      0.070
 C7   C3 #9      H3     1    1    5    0     107.315     -3.234      0.038     -0.070      0.227
 H3   C3 #9      C7     5    1    1    0     107.315     -3.234      0.008     -0.004      0.070
 S1   C4 #10     C2    17    1    1    0     108.588      0.010      0.008      0.000      0.500
 C2   C4 #10     S1     1    1   17    0     108.588      0.010      0.016      0.000      0.300
 S1   C4 #10     C5    17    1    3    0     108.694      0.092      0.008      0.001      0.500
 C5   C4 #10     S1     3    1   17    0     108.694      0.092      0.007      0.000      0.300
 S1   C4 #10     H4    17    1    5    0     110.496      2.552      0.008      0.018      0.350
 H4   C4 #10     S1     5    1   17    0     110.496      2.552      0.000      0.000      0.050
 C2   C4 #10     C5     1    1    3    0     104.740     -2.777      0.016     -0.024      0.211
 C5   C4 #10     C2     3    1    1    0     104.740     -2.777      0.007     -0.004      0.092
 C2   C4 #10     H4     1    1    5    0     112.710      2.161      0.016      0.020      0.227
 H4   C4 #10     C2     5    1    1    0     112.710      2.161      0.000      0.000      0.070
 C5   C4 #10     H4     3    1    5    0     111.381      2.996      0.007      0.008      0.157
 H4   C4 #10     C5     5    1    3    0     111.381      2.996      0.000      0.000      0.115
 O3   C5 #11     N2     7    3   10    0     126.305     -0.847      0.000      0.000      0.771
 N2   C5 #11     O3    10    3    7    0     126.305     -0.847     -0.005      0.004      0.353
 O3   C5 #11     C4     7    3    1    0     125.200      0.790      0.000      0.000      0.856
 C4   C5 #11     O3     1    3    7    0     125.200      0.790      0.007      0.002      0.154
 N2   C5 #11     C4    10    3    1    0     108.481     -4.254     -0.005      0.037      0.732
 C4   C5 #11     N2     1    3   10    0     108.481     -4.254      0.007     -0.017      0.223
 N2   C6 #12     H5    10    1    5    0     110.645      2.999      0.008      0.016      0.261
 H5   C6 #12     N2     5    1   10    0     110.645      2.999      0.000      0.000      0.043
 N2   C6 #12     H6    10    1    5    0     108.248      0.602      0.008      0.003      0.261
 H6   C6 #12     N2     5    1   10    0     108.248      0.602      0.001      0.000      0.043
 N2   C6 #12     H7    10    1    5    0     109.907      2.261      0.008      0.012      0.261
 H7   C6 #12     N2     5    1   10    0     109.907      2.261      0.001      0.000      0.043
 H5   C6 #12     H6     5    1    5    0     109.224      0.388      0.000      0.000      0.115
 H6   C6 #12     H5     5    1    5    0     109.224      0.388      0.001      0.000      0.115
 H5   C6 #12     H7     5    1    5    0     110.032      1.196      0.000      0.000      0.115
 H7   C6 #12     H5     5    1    5    0     110.032      1.196      0.001      0.000      0.115
 H6   C6 #12     H7     5    1    5    0     108.738     -0.098      0.001      0.000      0.115
 H7   C6 #12     H6     5    1    5    0     108.738     -0.098      0.001      0.000      0.115
 C3   C7 #13     C8     1    1    1    0     111.149      1.541      0.038      0.030      0.206
 C8   C7 #13     C3     1    1    1    0     111.149      1.541      0.026      0.020      0.206
 C3   C7 #13     C9     1    1    1    0     111.902      2.294      0.038      0.045      0.206
 C9   C7 #13     C3     1    1    1    0     111.902      2.294      0.028      0.033      0.206
 C3   C7 #13     H8     1    1    5    0     109.795     -0.754      0.038     -0.016      0.227
 H8   C7 #13     C3     5    1    1    0     109.795     -0.754      0.003      0.000      0.070
 C8   C7 #13     C9     1    1    1    0     108.546     -1.062      0.026     -0.014      0.206
 C9   C7 #13     C8     1    1    1    0     108.546     -1.062      0.028     -0.015      0.206
 C8   C7 #13     H8     1    1    5    0     108.433     -2.116      0.026     -0.031      0.227
 H8   C7 #13     C8     5    1    1    0     108.433     -2.116      0.003     -0.001      0.070
 C9   C7 #13     H8     1    1    5    0     106.863     -3.686      0.028     -0.058      0.227
 H8   C7 #13     C9     5    1    1    0     106.863     -3.686      0.003     -0.002      0.070
 C7   C8 #14     H9     1    1    5    0     110.704      0.155      0.026      0.002      0.227
 H9   C8 #14     C7     5    1    1    0     110.704      0.155      0.002      0.000      0.070
 C7   C8 #14     H10    1    1    5    0     111.894      1.345      0.026      0.020      0.227
 H10  C8 #14     C7     5    1    1    0     111.894      1.345      0.000      0.000      0.070
 C7   C8 #14     H11    1    1    5    0     111.088      0.539      0.026      0.008      0.227
 H11  C8 #14     C7     5    1    1    0     111.088      0.539      0.003      0.000      0.070
 H9   C8 #14     H10    5    1    5    0     107.225     -1.611      0.002     -0.001      0.115
 H10  C8 #14     H9     5    1    5    0     107.225     -1.611      0.000      0.000      0.115
 H9   C8 #14     H11    5    1    5    0     107.866     -0.970      0.002     -0.001      0.115
 H11  C8 #14     H9     5    1    5    0     107.866     -0.970      0.003     -0.001      0.115
 H10  C8 #14     H11    5    1    5    0     107.880     -0.956      0.000      0.000      0.115
 H11  C8 #14     H10    5    1    5    0     107.880     -0.956      0.003     -0.001      0.115
 C7   C9 #15     H12    1    1    5    0     110.758      0.209      0.028      0.003      0.227
 H12  C9 #15     C7     5    1    1    0     110.758      0.209      0.003      0.000      0.070
 C7   C9 #15     H13    1    1    5    0     111.262      0.713      0.028      0.011      0.227
 H13  C9 #15     C7     5    1    1    0     111.262      0.713      0.002      0.000      0.070
 C7   C9 #15     H14    1    1    5    0     111.435      0.886      0.028      0.014      0.227
 H14  C9 #15     C7     5    1    1    0     111.435      0.886      0.001      0.000      0.070
 H12  C9 #15     H13    5    1    5    0     107.938     -0.898      0.003     -0.001      0.115
 H13  C9 #15     H12    5    1    5    0     107.938     -0.898      0.002     -0.001      0.115
 H12  C9 #15     H14    5    1    5    0     107.011     -1.825      0.003     -0.001      0.115
 H14  C9 #15     H12    5    1    5    0     107.011     -1.825      0.001     -0.001      0.115
 H13  C9 #15     H14    5    1    5    0     108.263     -0.573      0.002      0.000      0.115
 H14  C9 #15     H13    5    1    5    0     108.263     -0.573      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0754


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   N1   C4 #10         7 17  8  1       -70.528       0.000      0.000
 O1   S1   C4   N1 #5          7 17  1  8        68.024       0.000      0.000
 N1   S1   C4   O1 #2          8 17  1  7       -62.137       0.000      0.000
 S1   N1   C3   H1 #16        17  8  1 23        47.727       0.000      0.000
 S1   N1   H1   C3 #9         17  8 23  1       -47.258       0.000      0.000
 C3   N1   H1   S1 #1          1  8 23 17        45.497       0.000      0.000
 C1   N2   C5   C6 #12         3 10  3  1         2.885      -0.004     -0.020
 C1   N2   C6   C5 #11         3 10  1  3        -3.185      -0.004     -0.020
 C5   N2   C6   C1 #7          3 10  1  3         3.204      -0.005     -0.020
 O2   C1   N2   C2 #8          7  3 10  1        -4.247       0.051      0.129
 O2   C1   C2   N2 #6          7  3  1 10         4.233       0.051      0.129
 N2   C1   C2   O2 #3         10  3  1  7        -3.659       0.038      0.129
 O3   C5   N2   C4 #10         7  3 10  1        -1.235       0.004      0.129
 O3   C5   C4   N2 #6          7  3  1 10         1.218       0.004      0.129
 N2   C5   C4   O3 #4         10  3  1  7        -1.049       0.003      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1386


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      C3 #9      C2       17   8   1   1     5      39.036     0.081   0.000   0.000   0.297
 S1   N1 #5      C3 #9      C7       17   8   1   1     0     167.786     0.036   0.000  -0.300   0.500
 S1   N1 #5      C3 #9      H3       17   8   1   5     0     -74.091    -0.212   0.000  -0.300   0.500
 S1   C4 #10     C2 #8      C1       17   1   1   3     0    -102.893     0.244   0.000   0.000   0.300
 S1   C4 #10     C2 #8      C3       17   1   1   1     5      21.446     1.161   0.200  -0.800   1.500
 S1   C4 #10     C2 #8      H2       17   1   1   5     0     143.045     0.203   0.000   0.000   0.300
 S1   C4 #10     C5 #11     O3       17   1   3   7     0     -75.190     0.434   0.000   0.400   0.400
 S1   C4 #10     C5 #11     N2       17   1   3  10     0     103.526     0.626   0.000   0.400   0.300
 O1   S1 #1      N1 #5      C3        7  17   8   1     0      85.984     1.416   0.000   1.423   0.000
 O1   S1 #1      N1 #5      H1        7  17   8  23     0     -40.239     0.594   0.000   1.423   0.000
 O1   S1 #1      C4 #10     C2        7  17   1   1     0    -111.953     0.335   0.000   0.000   0.350
 O1   S1 #1      C4 #10     C5        7  17   1   3     0     134.645     0.301   0.000   0.000   0.350
 O1   S1 #1      C4 #10     H4        7  17   1   5     0      12.141     0.191   0.000   0.000   0.212
 O2   C1 #7      N2 #6      C5        7   3  10   3     0     178.111    -0.001   0.776  -0.585  -0.145
 O2   C1 #7      N2 #6      C6        7   3  10   1     0       1.565    -0.461  -0.319   6.294  -0.147
 O2   C1 #7      C2 #8      C3        7   3   1   1     0      56.715     0.738   0.825   0.139   0.325
 O2   C1 #7      C2 #8      C4        7   3   1   1     0     174.409     0.010   0.825   0.139   0.325
 O2   C1 #7      C2 #8      H2        7   3   1   5     0     -69.340    -0.768   0.659  -1.407   0.308
 O3   C5 #11     N2 #6      C1        7   3  10   3     0    -174.930    -0.006   0.776  -0.585  -0.145
 O3   C5 #11     N2 #6      C6        7   3  10   1     0       1.595    -0.461  -0.319   6.294  -0.147
 O3   C5 #11     C4 #10     C2        7   3   1   1     0     168.898     0.040   0.825   0.139   0.325
 O3   C5 #11     C4 #10     H4        7   3   1   5     0      46.777    -0.156   0.659  -1.407   0.308
 N1   S1 #1      C4 #10     C2        8  17   1   1     5      -0.022     0.000   0.000   0.000   0.000
 N1   S1 #1      C4 #10     C5        8  17   1   3     0    -113.424     0.340   0.000   0.000   0.350
 N1   S1 #1      C4 #10     H4        8  17   1   5     0     124.072     0.346   0.000   0.000   0.350
 N1   C3 #9      C2 #8      C1        8   1   1   3     0      79.173     0.069   0.000   0.000   0.300
 N1   C3 #9      C2 #8      C4        8   1   1   1     5     -36.154     0.055   0.000  -0.158   0.323
 N1   C3 #9      C2 #8      H2        8   1   1   5     0    -156.944    -0.111  -0.744  -1.235   0.337
 N1   C3 #9      C7 #13     C8        8   1   1   1     0     179.722     0.000  -1.420  -0.092   1.101
 N1   C3 #9      C7 #13     C9        8   1   1   1     0      58.183    -1.148  -1.420  -0.092   1.101
 N1   C3 #9      C7 #13     H8        8   1   1   5     0     -60.307    -1.488  -0.744  -1.235   0.337
 N2   C1 #7      C2 #8      C3       10   3   1   1     0    -127.766     1.847  -0.927   1.112   1.388
 N2   C1 #7      C2 #8      C4       10   3   1   1     5     -10.072     0.000   0.000   0.000   0.000
 N2   C1 #7      C2 #8      H2       10   3   1   5     0     106.179     0.567  -0.412   0.693   0.087
 N2   C5 #11     C4 #10     C2       10   3   1   1     5     -12.386     0.000   0.000   0.000   0.000
 N2   C5 #11     C4 #10     H4       10   3   1   5     0    -134.508     0.366  -0.412   0.693   0.087
 C1   N2 #6      C5 #11     C4        3  10   3   1     5       6.372     0.074   0.000   6.000   0.000
 C1   N2 #6      C6 #12     H5        3  10   1   5     0    -160.038     0.101  -2.099   1.363   0.021
 C1   N2 #6      C6 #12     H6        3  10   1   5     0      80.311     0.104  -2.099   1.363   0.021
 C1   N2 #6      C6 #12     H7        3  10   1   5     0     -38.319    -1.343  -2.099   1.363   0.021
 C1   C2 #8      C3 #9      C7        3   1   1   1     0     -47.166    -0.013   0.066  -0.156   0.143
 C1   C2 #8      C3 #9      H3        3   1   1   5     0    -167.833     0.000  -0.256   0.058   0.000
 C1   C2 #8      C4 #10     C5        3   1   1   3     5      13.091     1.487   0.200  -0.800   1.500
 C1   C2 #8      C4 #10     H4        3   1   1   5     0     134.341    -0.009  -0.256   0.058   0.000
 C2   C1 #7      N2 #6      C5        1   3  10   3     5       2.607     0.012   0.000   6.000   0.000
 C2   C1 #7      N2 #6      C6        1   3  10   1     0    -173.939     0.083   0.647   6.159   0.507
 C2   C3 #9      N1 #5      H1        1   1   8  23     0     167.459     0.039  -0.428   0.323   0.280
 C2   C3 #9      C7 #13     C8        1   1   1   1     0     -58.717     0.576   0.103   0.681   0.332
 C2   C3 #9      C7 #13     C9        1   1   1   1     0     179.743     0.000   0.103   0.681   0.332
 C2   C3 #9      C7 #13     H8        1   1   1   5     0      61.254    -0.011   0.639  -0.630   0.264
 C3   N1 #5      S1 #1      C4        1   8  17   1     5     -23.437     0.225   0.000   1.423   0.000
 C3   C2 #8      C4 #10     C5        1   1   1   3     0     137.431     0.053   0.066  -0.156   0.143
 C3   C2 #8      C4 #10     H4        1   1   1   5     0    -101.319    -0.143   0.639  -0.630   0.264
 C3   C7 #13     C8 #14     H9        1   1   1   5     0     179.997     0.000   0.639  -0.630   0.264
 C3   C7 #13     C8 #14     H10       1   1   1   5     0      60.455     0.000   0.639  -0.630   0.264
 C3   C7 #13     C8 #14     H11       1   1   1   5     0     -60.184     0.004   0.639  -0.630   0.264
 C3   C7 #13     C9 #15     H12       1   1   1   5     0     176.253     0.001   0.639  -0.630   0.264
 C3   C7 #13     C9 #15     H13       1   1   1   5     0      56.192     0.065   0.639  -0.630   0.264
 C3   C7 #13     C9 #15     H14       1   1   1   5     0     -64.740    -0.055   0.639  -0.630   0.264
 C4   S1 #1      N1 #5      H1        1  17   8  23     0    -149.660     0.363   0.000   1.423   0.000
 C4   C2 #8      C3 #9      C7        1   1   1   1     0    -162.493     0.129   0.103   0.681   0.332
 C4   C2 #8      C3 #9      H3        1   1   1   5     0      76.840    -0.157   0.639  -0.630   0.264
 C4   C5 #11     N2 #6      C6        1   3  10   1     0    -177.102     0.019   0.647   6.159   0.507
 C5   N2 #6      C6 #12     H5        3  10   1   5     0      23.797    -1.774  -2.099   1.363   0.021
 C5   N2 #6      C6 #12     H6        3  10   1   5     0     -95.853     0.420  -2.099   1.363   0.021
 C5   N2 #6      C6 #12     H7        3  10   1   5     0     145.517     0.265  -2.099   1.363   0.021
 C5   C4 #10     C2 #8      H2        3   1   1   5     0    -100.970    -0.048  -0.256   0.058   0.000
 C7   C3 #9      N1 #5      H1        1   1   8  23     0     -63.791    -0.046  -0.428   0.323   0.280
 C7   C3 #9      C2 #8      H2        1   1   1   5     0      76.717    -0.156   0.639  -0.630   0.264
 C8   C7 #13     C3 #9      H3        1   1   1   5     0      61.834    -0.019   0.639  -0.630   0.264
 C8   C7 #13     C9 #15     H12       1   1   1   5     0      53.225     0.115   0.639  -0.630   0.264
 C8   C7 #13     C9 #15     H13       1   1   1   5     0     -66.836    -0.079   0.639  -0.630   0.264
 C8   C7 #13     C9 #15     H14       1   1   1   5     0     172.232     0.002   0.639  -0.630   0.264
 C9   C7 #13     C3 #9      H3        1   1   1   5     0     -59.706     0.011   0.639  -0.630   0.264
 C9   C7 #13     C8 #14     H9        1   1   1   5     0     -56.523     0.060   0.639  -0.630   0.264
 C9   C7 #13     C8 #14     H10       1   1   1   5     0    -176.065     0.001   0.639  -0.630   0.264
 C9   C7 #13     C8 #14     H11       1   1   1   5     0      63.296    -0.038   0.639  -0.630   0.264
 H1   N1 #5      C3 #9      H3       23   8   1   5     0      54.332    -0.403  -0.152  -0.440   0.357
 H2   C2 #8      C3 #9      H3        5   1   1   5     0     -43.949    -0.371   0.284  -1.386   0.314
 H2   C2 #8      C4 #10     H4        5   1   1   5     0      20.279     0.342   0.284  -1.386   0.314
 H3   C3 #9      C7 #13     H8        5   1   1   5     0    -178.195    -0.001   0.284  -1.386   0.314
 H8   C7 #13     C8 #14     H9        5   1   1   5     0      59.220    -0.808   0.284  -1.386   0.314
 H8   C7 #13     C8 #14     H10       5   1   1   5     0     -60.322    -0.834   0.284  -1.386   0.314
 H8   C7 #13     C8 #14     H11       5   1   1   5     0     179.039     0.000   0.284  -1.386   0.314
 H8   C7 #13     C9 #15     H12       5   1   1   5     0     -63.531    -0.903   0.284  -1.386   0.314
 H8   C7 #13     C9 #15     H13       5   1   1   5     0     176.409    -0.002   0.284  -1.386   0.314
 H8   C7 #13     C9 #15     H14       5   1   1   5     0      55.476    -0.714   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.8113


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -84.709    11.294    39.496   -28.201   -88.511    -7.493

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      S1 #1       4.546   -0.076    0.019   -0.095  -15.177  3.959  0.118 
 O3 #4      S1 #1       3.295    0.321    1.100   -0.779  -15.637  3.959  0.118 
 N1 #5      O2 #3       3.820   -0.067    0.064   -0.131   33.844  3.805  0.067 
 N2 #6      S1 #1       3.467    0.230    1.015   -0.785  -10.963  4.092  0.133 
 N2 #6      N1 #5       3.673   -0.049    0.186   -0.235   25.932  3.962  0.072 
 C1 #7      S1 #1       3.503    0.221    0.993   -0.772   14.699  4.130  0.132 
 C1 #7      O3 #4       3.445   -0.032    0.207   -0.239  -23.113  3.776  0.066 
 C1 #7      N1 #5       3.119    0.643    1.352   -0.708  -30.941  4.006  0.070 
 C2 #8      O1 #2       3.645   -0.065    0.094   -0.159   -2.056  3.747  0.067 
 C2 #8      O3 #4       3.574   -0.060    0.121   -0.181   -2.390  3.747  0.067 
 C3 #9      O1 #2       3.368   -0.015    0.252   -0.267   -9.838  3.747  0.067 
 C3 #9      O2 #3       3.136    0.158    0.581   -0.423  -12.031  3.747  0.067 
 C3 #9      N2 #6       3.564   -0.032    0.226   -0.257   -7.817  3.914  0.070 
 C4 #10     O2 #3       3.565   -0.059    0.125   -0.184   -9.994  3.747  0.067 
 C5 #11     O1 #2       3.807   -0.065    0.059   -0.124  -18.370  3.776  0.066 
 C5 #11     O2 #3       3.441   -0.031    0.210   -0.240  -23.135  3.776  0.066 
 C5 #11     N1 #5       3.491    0.040    0.382   -0.342  -27.691  4.006  0.070 
 C5 #11     C3 #9       3.593   -0.027    0.229   -0.256   10.503  3.961  0.068 
 C6 #12     S1 #1       4.712   -0.085    0.022   -0.107    7.712  4.111  0.131 
 C6 #12     O2 #3       2.876    0.755    1.494   -0.739  -14.560  3.747  0.067 
 C6 #12     O3 #4       2.900    0.668    1.369   -0.700  -14.441  3.747  0.067 
 C6 #12     C2 #8       3.737   -0.059    0.131   -0.191    1.204  3.938  0.068 
 C6 #12     C4 #10      3.722   -0.058    0.138   -0.196    5.043  3.938  0.068 
 C7 #13     S1 #1       4.031   -0.130    0.168   -0.298    0.000  4.111  0.131 
 C7 #13     O2 #3       3.052    0.285    0.789   -0.505    0.000  3.747  0.067 
 C7 #13     N2 #6       4.359   -0.052    0.017   -0.069    0.000  3.914  0.070 
 C7 #13     C1 #7       3.122    0.515    1.150   -0.635    0.000  3.961  0.068 
 C7 #13     C4 #10      3.881   -0.068    0.082   -0.149    0.000  3.938  0.068 
 C8 #14     O2 #3       3.283    0.026    0.341   -0.315    0.000  3.747  0.067 
 C8 #14     N1 #5       3.862   -0.067    0.104   -0.171    0.000  3.984  0.070 
 C8 #14     C1 #7       3.592   -0.026    0.230   -0.256    0.000  3.961  0.068 
 C8 #14     C2 #8       3.117    0.482    1.100   -0.618    0.000  3.938  0.068 
 C9 #15     S1 #1       4.650   -0.090    0.026   -0.117    0.000  4.111  0.131 
 C9 #15     N1 #5       3.021    0.937    1.775   -0.837    0.000  3.984  0.070 
 C9 #15     C1 #7       4.572   -0.042    0.010   -0.053    0.000  3.961  0.068 
 C9 #15     C2 #8       3.960   -0.068    0.063   -0.131    0.000  3.938  0.068 
 H1 #16     C2 #8       3.260   -0.033    0.035   -0.068    1.652  3.276  0.033 
 H1 #16     C4 #10      3.413   -0.031    0.020   -0.051    6.590  3.276  0.033 
 H1 #16     C7 #13      2.754    0.070    0.275   -0.204    0.000  3.276  0.033 
 H1 #16     C9 #15      2.694    0.117    0.353   -0.236    0.000  3.276  0.033 
 H2 #17     S1 #1       3.612   -0.039    0.103   -0.141    0.000  3.841  0.047 
 H2 #17     O2 #3       2.794    0.053    0.259   -0.205    0.000  3.280  0.036 
 H2 #17     N1 #5       3.310   -0.009    0.099   -0.108    0.000  3.667  0.028 
 H2 #17     N2 #6       2.953    0.089    0.290   -0.201    0.000  3.563  0.030 
 H2 #17     C5 #11      2.991    0.095    0.289   -0.194    0.000  3.633  0.027 
 H2 #17     C7 #13      3.040    0.052    0.221   -0.168    0.000  3.599  0.028 
 H2 #17     C8 #14      2.988    0.081    0.269   -0.188    0.000  3.599  0.028 
 H3 #18     S1 #1       2.949    0.535    1.060   -0.524    0.000  3.841  0.047 
 H3 #18     O1 #2       3.163   -0.034    0.057   -0.092    0.000  3.280  0.036 
 H3 #18     C1 #7       3.483   -0.025    0.047   -0.072    0.000  3.633  0.027 
 H3 #18     C4 #10      2.800    0.261    0.547   -0.286    0.000  3.599  0.028 
 H3 #18     C8 #14      2.760    0.322    0.635   -0.313    0.000  3.599  0.028 
 H3 #18     C9 #15      2.758    0.326    0.641   -0.315    0.000  3.599  0.028 
 H3 #18     H1 #16      2.316    0.062    0.205   -0.143    0.000  2.792  0.021 
 H3 #18     H2 #17      2.381    0.124    0.305   -0.181    0.000  2.970  0.022 
 H4 #19     O1 #2       2.700    0.125    0.381   -0.256    0.000  3.280  0.036 
 H4 #19     O3 #4       2.722    0.105    0.348   -0.243    0.000  3.280  0.036 
 H4 #19     N1 #5       3.287   -0.005    0.108   -0.113    0.000  3.667  0.028 
 H4 #19     N2 #6       3.160    0.002    0.132   -0.130    0.000  3.563  0.030 
 H4 #19     C1 #7       3.240   -0.002    0.114   -0.116    0.000  3.633  0.027 
 H4 #19     C3 #9       3.080    0.035    0.190   -0.155    0.000  3.599  0.028 
 H4 #19     H2 #17      2.352    0.152    0.348   -0.196    0.000  2.970  0.022 
 H4 #19     H3 #18      3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #20     O3 #4       2.595    0.259    0.589   -0.331    0.000  3.280  0.036 
 H5 #20     C1 #7       3.346   -0.017    0.077   -0.094    0.000  3.633  0.027 
 H5 #20     C5 #11      2.629    0.666    1.111   -0.444    0.000  3.633  0.027 
 H6 #21     O2 #3       3.151   -0.034    0.060   -0.094    0.000  3.280  0.036 
 H6 #21     O3 #4       3.356   -0.035    0.027   -0.062    0.000  3.280  0.036 
 H6 #21     C1 #7       2.901    0.168    0.405   -0.236    0.000  3.633  0.027 
 H6 #21     C5 #11      3.015    0.080    0.265   -0.185    0.000  3.633  0.027 
 H7 #22     O2 #3       2.657    0.172    0.456   -0.284    0.000  3.280  0.036 
 H7 #22     C1 #7       2.666    0.565    0.972   -0.407    0.000  3.633  0.027 
 H7 #22     C5 #11      3.301   -0.012    0.091   -0.102    0.000  3.633  0.027 
 H8 #23     S1 #1       4.273   -0.035    0.012   -0.047    0.000  3.841  0.047 
 H8 #23     O2 #3       2.504    0.444    0.860   -0.416    0.000  3.280  0.036 
 H8 #23     N1 #5       2.786    0.363    0.692   -0.329    0.000  3.667  0.028 
 H8 #23     C1 #7       2.846    0.230    0.498   -0.268    0.000  3.633  0.027 
 H8 #23     C2 #8       2.901    0.146    0.374   -0.228    0.000  3.599  0.028 
 H8 #23     H3 #18      3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H9 #24     C3 #9       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H9 #24     C9 #15      2.707    0.421    0.775   -0.355    0.000  3.599  0.028 
 H9 #24     H8 #23      2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H10 #25    O2 #3       2.652    0.178    0.465   -0.287    0.000  3.280  0.036 
 H10 #25    C1 #7       3.046    0.063    0.235   -0.173    0.000  3.633  0.027 
 H10 #25    C2 #8       2.809    0.249    0.528   -0.280    0.000  3.599  0.028 
 H10 #25    C3 #9       2.813    0.244    0.522   -0.278    0.000  3.599  0.028 
 H10 #25    C9 #15      3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H10 #25    H2 #17      2.471    0.059    0.202   -0.143    0.000  2.970  0.022 
 H10 #25    H8 #23      2.510    0.040    0.168   -0.129    0.000  2.970  0.022 
 H11 #26    C2 #8       3.451   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H11 #26    C3 #9       2.799    0.262    0.549   -0.286    0.000  3.599  0.028 
 H11 #26    C9 #15      2.769    0.309    0.616   -0.307    0.000  3.599  0.028 
 H11 #26    H2 #17      3.118   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H11 #26    H3 #18      2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 H11 #26    H8 #23      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H12 #27    C3 #9       3.506   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H12 #27    C8 #14      2.683    0.474    0.850   -0.376    0.000  3.599  0.028 
 H12 #27    H8 #23      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H12 #27    H9 #24      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H12 #27    H11 #26     3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13 #28    N1 #5       3.324   -0.011    0.094   -0.105    0.000  3.667  0.028 
 H13 #28    C3 #9       2.787    0.280    0.575   -0.295    0.000  3.599  0.028 
 H13 #28    C8 #14      2.801    0.259    0.544   -0.285    0.000  3.599  0.028 
 H13 #28    H1 #16      2.853   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H13 #28    H3 #18      2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H13 #28    H8 #23      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H13 #28    H9 #24      3.131   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H13 #28    H11 #26     2.632    0.002    0.097   -0.095    0.000  2.970  0.022 
 H14 #29    N1 #5       2.758    0.416    0.766   -0.351    0.000  3.667  0.028 
 H14 #29    C3 #9       2.856    0.191    0.442   -0.252    0.000  3.599  0.028 
 H14 #29    C8 #14      3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H14 #29    H1 #16      2.215    0.145    0.334   -0.190    0.000  2.792  0.021 
 H14 #29    H8 #23      2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAMFUH

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    S3 #3        18    C1 #4        41
 N1 #5        62    O1 #6        32    O2 #7        32    C2 #8        37
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13       37    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   S3 #3       SO2N   C1 #4       CS2M
 N1 #5       NM     O1 #6       O2S    O2 #7       O2S    C2 #8       CB  
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    S3 #3      0.849    C1 #4      0.427
 N1 #5     -0.467    O1 #6     -0.650    O2 #7     -0.650    C2 #8     -0.009
 C3 #9     -0.150    C4 #10    -0.150    C5 #11    -0.150    C6 #12    -0.150
 C7 #13    -0.150    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    S3 #3      0.000    C1 #4      0.000
 N1 #5     -1.000    O1 #6      0.000    O2 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     76.00269
 
 Bond Stretching          3.19266
 Angle Bending           12.71813
 Out-of-Plane Bending     0.78643
 Stretch-Bend            -0.89460
 Bond Torsion
     Rotatable Bonds      1.93817
     Ring Bonds           0.10810
     Total Torsion        2.04627
 Nonbonded
     vdW Repulsion       42.37701
     vdW Attraction     -24.19418
     Net vdW             18.18283
 Electrostatic           39.97097
 
     RMS gradient =  7.29E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         72   41     0      1.710    1.678    0.032     0.306     4.519
 S2 #2      C1 #4         72   41     0      1.716    1.678    0.038     0.441     4.519
 S3 #3      N1 #5         18   62     0      1.596    1.570    0.026     0.247     5.510
 S3 #3      O1 #6         18   32     0      1.466    1.450    0.016     0.196    10.748
 S3 #3      O2 #7         18   32     0      1.470    1.450    0.020     0.295    10.748
 S3 #3      C2 #8         18   37     0      1.819    1.770    0.049     0.524     3.281
 C1 #4      N1 #5         41   62     0      1.345    1.335    0.010     0.050     7.137
 C2 #8      C3 #9         37   37     0      1.396    1.374    0.022     0.179     5.573
 C2 #8      C7 #13        37   37     0      1.396    1.374    0.022     0.190     5.573
 C3 #9      C4 #10        37   37     0      1.395    1.374    0.021     0.169     5.573
 C3 #9      H1 #14        37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #10     C5 #11        37   37     0      1.397    1.374    0.023     0.210     5.573
 C4 #10     H2 #15        37    5     0      1.085    1.084    0.001     0.000     5.306
 C5 #11     C6 #12        37   37     0      1.397    1.374    0.023     0.211     5.573
 C5 #11     H3 #16        37    5     0      1.085    1.084    0.001     0.000     5.306
 C6 #12     C7 #13        37   37     0      1.395    1.374    0.021     0.171     5.573
 C6 #12     H4 #17        37    5     0      1.084    1.084    0.000     0.000     5.306
 C7 #13     H5 #18        37    5     0      1.086    1.084    0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     3.1927


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S3 #3      O1    62   18   32    0     116.348    121.426     -5.078      0.776      1.326
 N1   S3 #3      O2    62   18   32    0     113.016    121.426     -8.410      2.177      1.326
 N1   S3 #3      C2    62   18   37    0     110.503    110.665     -0.162      0.001      1.178
 O1   S3 #3      O2    32   18   32    0     111.836    120.924     -9.088      3.021      1.569
 O1   S3 #3      C2    32   18   37    0     102.396    105.280     -2.884      0.278      1.497
 O2   S3 #3      C2    32   18   37    0     101.068    105.280     -4.212      0.599      1.497
 S1   C1 #4      S2    72   41   72    0     121.810    130.128     -8.318      1.464      0.912
 S1   C1 #4      N1    72   41   62    0     120.877    120.425      0.452      0.005      1.052
 S2   C1 #4      N1    72   41   62    0     116.663    120.425     -3.762      0.335      1.052
 S3   N1 #5      C1    18   62   41    0     118.438    108.722      9.716      2.635      1.366
 S3   C2 #8      C3    18   37   37    0     119.677    113.991      5.686      0.700      1.029
 S3   C2 #8      C7    18   37   37    0     119.361    113.991      5.370      0.626      1.029
 C3   C2 #8      C7    37   37   37    0     120.893    119.977      0.916      0.012      0.669
 C2   C3 #9      C4    37   37   37    0     119.432    119.977     -0.545      0.004      0.669
 C2   C3 #9      H1    37   37    5    0     119.523    120.571     -1.048      0.014      0.563
 C4   C3 #9      H1    37   37    5    0     121.021    120.571      0.450      0.002      0.563
 C3   C4 #10     C5    37   37   37    0     120.031    119.977      0.054      0.000      0.669
 C3   C4 #10     H2    37   37    5    0     119.346    120.571     -1.225      0.019      0.563
 C5   C4 #10     H2    37   37    5    0     120.614    120.571      0.043      0.000      0.563
 C4   C5 #11     C6    37   37   37    0     120.200    119.977      0.223      0.001      0.669
 C4   C5 #11     H3    37   37    5    0     119.858    120.571     -0.713      0.006      0.563
 C6   C5 #11     H3    37   37    5    0     119.933    120.571     -0.638      0.005      0.563
 C5   C6 #12     C7    37   37   37    0     120.004    119.977      0.027      0.000      0.669
 C5   C6 #12     H4    37   37    5    0     120.499    120.571     -0.072      0.000      0.563
 C7   C6 #12     H4    37   37    5    0     119.488    120.571     -1.083      0.015      0.563
 C2   C7 #13     C6    37   37   37    0     119.433    119.977     -0.544      0.004      0.669
 C2   C7 #13     H5    37   37    5    0     119.458    120.571     -1.113      0.015      0.563
 C6   C7 #13     H5    37   37    5    0     121.092    120.571      0.521      0.003      0.563

     TOTAL ANGLE STRAIN ENERGY =    12.7181


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S3 #3      O1    62   18   32    0     116.348     -5.078      0.026     -0.098      0.300
 O1   S3 #3      N1    32   18   62    0     116.348     -5.078      0.016     -0.062      0.300
 N1   S3 #3      O2    62   18   32    0     113.016     -8.410      0.026     -0.162      0.300
 O2   S3 #3      N1    32   18   62    0     113.016     -8.410      0.020     -0.126      0.300
 N1   S3 #3      C2    62   18   37    0     110.503     -0.162      0.026     -0.003      0.300
 C2   S3 #3      N1    37   18   62    0     110.503     -0.162      0.049     -0.006      0.300
 O1   S3 #3      O2    32   18   32    0     111.836     -9.088      0.016     -0.149      0.404
 O2   S3 #3      O1    32   18   32    0     111.836     -9.088      0.020     -0.184      0.404
 O1   S3 #3      C2    32   18   37    0     102.396     -2.884      0.016     -0.035      0.300
 C2   S3 #3      O1    37   18   32    0     102.396     -2.884      0.049     -0.108      0.300
 O2   S3 #3      C2    32   18   37    0     101.068     -4.212      0.020     -0.063      0.300
 C2   S3 #3      O2    37   18   32    0     101.068     -4.212      0.049     -0.157      0.300
 S1   C1 #4      S2    72   41   72    0     121.810     -8.318      0.032     -0.330      0.500
 S2   C1 #4      S1    72   41   72    0     121.810     -8.318      0.038     -0.400      0.500
 S1   C1 #4      N1    72   41   62    0     120.877      0.452      0.032      0.018      0.500
 N1   C1 #4      S1    62   41   72    0     120.877      0.452      0.010      0.003      0.300
 S2   C1 #4      N1    72   41   62    0     116.663     -3.762      0.038     -0.181      0.500
 N1   C1 #4      S2    62   41   72    0     116.663     -3.762      0.010     -0.028      0.300
 S3   N1 #5      C1    18   62   41    0     118.438      9.716      0.026      0.312      0.500
 C1   N1 #5      S3    41   62   18    0     118.438      9.716      0.010      0.073      0.300
 S3   C2 #8      C3    18   37   37    0     119.677      5.686      0.049      0.353      0.500
 C3   C2 #8      S3    37   37   18    0     119.677      5.686      0.022      0.092      0.300
 S3   C2 #8      C7    18   37   37    0     119.361      5.370      0.049      0.334      0.500
 C7   C2 #8      S3    37   37   18    0     119.361      5.370      0.022      0.090      0.300
 C3   C2 #8      C7    37   37   37    0     120.893      0.916      0.022     -0.020     -0.411
 C7   C2 #8      C3    37   37   37    0     120.893      0.916      0.022     -0.021     -0.411
 C2   C3 #9      C4    37   37   37    0     119.432     -0.545      0.022      0.012     -0.411
 C4   C3 #9      C2    37   37   37    0     119.432     -0.545      0.021      0.012     -0.411
 C2   C3 #9      H1    37   37    5    0     119.523     -1.048      0.022     -0.014      0.250
 H1   C3 #9      C2     5   37   37    0     119.523     -1.048      0.003     -0.002      0.279
 C4   C3 #9      H1    37   37    5    0     121.021      0.450      0.021      0.006      0.250
 H1   C3 #9      C4     5   37   37    0     121.021      0.450      0.003      0.001      0.279
 C3   C4 #10     C5    37   37   37    0     120.031      0.054      0.021     -0.001     -0.411
 C5   C4 #10     C3    37   37   37    0     120.031      0.054      0.023     -0.001     -0.411
 C3   C4 #10     H2    37   37    5    0     119.346     -1.225      0.021     -0.016      0.250
 H2   C4 #10     C3     5   37   37    0     119.346     -1.225      0.001      0.000      0.279
 C5   C4 #10     H2    37   37    5    0     120.614      0.043      0.023      0.001      0.250
 H2   C4 #10     C5     5   37   37    0     120.614      0.043      0.001      0.000      0.279
 C4   C5 #11     C6    37   37   37    0     120.200      0.223      0.023     -0.005     -0.411
 C6   C5 #11     C4    37   37   37    0     120.200      0.223      0.023     -0.005     -0.411
 C4   C5 #11     H3    37   37    5    0     119.858     -0.713      0.023     -0.010      0.250
 H3   C5 #11     C4     5   37   37    0     119.858     -0.713      0.001      0.000      0.279
 C6   C5 #11     H3    37   37    5    0     119.933     -0.638      0.023     -0.009      0.250
 H3   C5 #11     C6     5   37   37    0     119.933     -0.638      0.001      0.000      0.279
 C5   C6 #12     C7    37   37   37    0     120.004      0.027      0.023     -0.001     -0.411
 C7   C6 #12     C5    37   37   37    0     120.004      0.027      0.021     -0.001     -0.411
 C5   C6 #12     H4    37   37    5    0     120.499     -0.072      0.023     -0.001      0.250
 H4   C6 #12     C5     5   37   37    0     120.499     -0.072      0.000      0.000      0.279
 C7   C6 #12     H4    37   37    5    0     119.488     -1.083      0.021     -0.014      0.250
 H4   C6 #12     C7     5   37   37    0     119.488     -1.083      0.000      0.000      0.279
 C2   C7 #13     C6    37   37   37    0     119.433     -0.544      0.022      0.013     -0.411
 C6   C7 #13     C2    37   37   37    0     119.433     -0.544      0.021      0.012     -0.411
 C2   C7 #13     H5    37   37    5    0     119.458     -1.113      0.022     -0.016      0.250
 H5   C7 #13     C2     5   37   37    0     119.458     -1.113      0.002     -0.001      0.279
 C6   C7 #13     H5    37   37    5    0     121.092      0.521      0.021      0.007      0.250
 H5   C7 #13     C6     5   37   37    0     121.092      0.521      0.002      0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8946


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   N1 #5         72 41 72 62        -8.193       0.265      0.180
 S1   C1   N1   S2 #2         72 41 62 72         8.112       0.260      0.180
 S2   C1   N1   S1 #1         72 41 62 72        -7.789       0.239      0.180
 S3   C2   C3   C7 #13        18 37 37 37         2.609       0.005      0.035
 S3   C2   C7   C3 #9         18 37 37 37        -2.601       0.005      0.035
 C3   C2   C7   S3 #3         37 37 37 18         2.642       0.005      0.035
 C2   C3   C4   H1 #14        37 37 37  5         1.518       0.001      0.015
 C2   C3   H1   C4 #10        37 37  5 37        -1.520       0.001      0.015
 C4   C3   H1   C2 #8         37 37  5 37         1.543       0.001      0.015
 C3   C4   C5   H2 #15        37 37 37  5         0.982       0.000      0.015
 C3   C4   H2   C5 #11        37 37  5 37        -0.976       0.000      0.015
 C5   C4   H2   C3 #9         37 37  5 37         0.988       0.000      0.015
 C4   C5   C6   H3 #16        37 37 37  5         0.951       0.000      0.015
 C4   C5   H3   C6 #12        37 37  5 37        -0.948       0.000      0.015
 C6   C5   H3   C4 #10        37 37  5 37         0.949       0.000      0.015
 C5   C6   C7   H4 #17        37 37 37  5         0.938       0.000      0.015
 C5   C6   H4   C7 #13        37 37  5 37        -0.942       0.000      0.015
 C7   C6   H4   C5 #11        37 37  5 37         0.933       0.000      0.015
 C2   C7   C6   H5 #18        37 37 37  5        -1.312       0.001      0.015
 C2   C7   H5   C6 #12        37 37  5 37         1.312       0.001      0.015
 C6   C7   H5   C2 #8         37 37  5 37        -1.334       0.001      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7864


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      N1 #5      S3       72  41  62  18     0      81.269     3.517   0.000   3.600   0.000
 S2   C1 #4      N1 #5      S3       72  41  62  18     0    -107.816     3.263   0.000   3.600   0.000
 S3   C2 #8      C3 #9      C4       18  37  37  37     0    -178.014     0.008   0.000   7.000   0.000
 S3   C2 #8      C3 #9      H1       18  37  37   5     0       3.731     0.030   0.000   7.000   0.000
 S3   C2 #8      C7 #13     C6       18  37  37  37     0     177.965     0.009   0.000   7.000   0.000
 S3   C2 #8      C7 #13     H5       18  37  37   5     0      -3.542     0.027   0.000   7.000   0.000
 C1   N1 #5      S3 #3      O1       41  62  18  32     0     -81.685     0.145   0.000   0.000   0.500
 C1   N1 #5      S3 #3      O2       41  62  18  32     0     146.910     0.290   0.000   0.000   0.500
 C1   N1 #5      S3 #3      C2       41  62  18  37     0      34.481     0.192   0.000   0.000   0.500
 N1   S3 #3      C2 #8      C3       62  18  37  37     0     -96.823    -1.386   0.000  -1.200  -0.300
 N1   S3 #3      C2 #8      C7       62  18  37  37     0      86.171    -1.315   0.000  -1.200  -0.300
 O1   S3 #3      C2 #8      C3       32  18  37  37     0      27.742    -0.713  -0.173  -0.965  -0.610
 O1   S3 #3      C2 #8      C7       32  18  37  37     0    -149.263    -0.581  -0.173  -0.965  -0.610
 O2   S3 #3      C2 #8      C3       32  18  37  37     0     143.276    -0.772  -0.173  -0.965  -0.610
 O2   S3 #3      C2 #8      C7       32  18  37  37     0     -33.729    -0.702  -0.173  -0.965  -0.610
 C2   C3 #9      C4 #10     C5       37  37  37  37     0       0.584     0.001   0.000   7.000   0.000
 C2   C3 #9      C4 #10     H2       37  37  37   5     0    -178.289     0.006   0.000   7.000   0.000
 C2   C7 #13     C6 #12     C5       37  37  37  37     0      -0.465     0.000   0.000   7.000   0.000
 C2   C7 #13     C6 #12     H4       37  37  37   5     0     178.457     0.005   0.000   7.000   0.000
 C3   C2 #8      C7 #13     C6       37  37  37  37     0       0.996     0.002   0.000   7.000   0.000
 C3   C2 #8      C7 #13     H5       37  37  37   5     0     179.490     0.001   0.000   7.000   0.000
 C3   C4 #10     C5 #11     C6       37  37  37  37     0      -0.067     0.000   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H3       37  37  37   5     0    -178.970     0.002   0.000   7.000   0.000
 C4   C3 #9      C2 #8      C7       37  37  37  37     0      -1.055     0.002   0.000   7.000   0.000
 C4   C5 #11     C6 #12     C7       37  37  37  37     0       0.008     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H4       37  37  37   5     0    -178.904     0.003   0.000   7.000   0.000
 C5   C4 #10     C3 #9      H1       37  37  37   5     0     178.812     0.003   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H5       37  37  37   5     0    -178.933     0.002   0.000   7.000   0.000
 C6   C5 #11     C4 #10     H2       37  37  37   5     0     178.791     0.003   0.000   7.000   0.000
 C7   C2 #8      C3 #9      H1       37  37  37   5     0    -179.310     0.001   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H3       37  37  37   5     0     178.910     0.003   0.000   7.000   0.000
 H1   C3 #9      C4 #10     H2        5  37  37   5     0      -0.061     0.000   0.000   7.000   0.000
 H2   C4 #10     C5 #11     H3        5  37  37   5     0      -0.112     0.000   0.000   7.000   0.000
 H3   C5 #11     C6 #12     H4        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H4   C6 #12     C7 #13     H5        5  37  37   5     0      -0.011     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.0463


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    60.092    18.183    42.377   -24.194    39.971     1.938

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S3 #3      S1 #1       3.520    1.473    3.527   -2.054  -44.428  4.411  0.237 
 S3 #3      S2 #2       3.729    0.434    1.851   -1.416  -41.973  4.411  0.237 
 O1 #6      S1 #1       3.631    0.208    0.845   -0.636   43.978  4.309  0.105 
 O1 #6      S2 #2       4.812   -0.076    0.025   -0.101   33.298  4.309  0.105 
 O1 #6      C1 #4       3.318    0.048    0.391   -0.343  -20.524  3.823  0.068 
 O2 #7      S1 #1       4.918   -0.069    0.019   -0.088   32.584  4.309  0.105 
 O2 #7      S2 #2       4.592   -0.092    0.046   -0.138   34.877  4.309  0.105 
 O2 #7      C1 #4       3.716   -0.067    0.098   -0.164  -18.354  3.823  0.068 
 C2 #8      S1 #1       3.980    0.001    0.548   -0.547    0.556  4.478  0.127 
 C2 #8      S2 #2       3.693    0.421    1.307   -0.887    0.599  4.478  0.127 
 C2 #8      C1 #4       3.039    1.194    2.116   -0.922   -0.310  4.095  0.067 
 C3 #9      S1 #1       3.927    0.047    0.643   -0.596    9.393  4.478  0.127 
 C3 #9      S2 #2       4.295   -0.118    0.215   -0.333    8.598  4.478  0.127 
 C3 #9      C1 #4       3.551    0.049    0.388   -0.339   -5.907  4.095  0.067 
 C3 #9      N1 #5       3.682    0.014    0.331   -0.316    4.676  4.174  0.070 
 C3 #9      O1 #6       2.903    1.317    2.268   -0.951    8.222  3.955  0.064 
 C3 #9      O2 #7       3.762   -0.057    0.121   -0.178    6.370  3.955  0.064 
 C4 #10     S1 #1       4.973   -0.095    0.032   -0.127    7.437  4.478  0.127 
 C4 #10     S2 #2       4.993   -0.093    0.031   -0.124    7.407  4.478  0.127 
 C4 #10     S3 #3       4.087   -0.133    0.139   -0.272   -7.667  4.100  0.133 
 C4 #10     C1 #4       4.625   -0.046    0.014   -0.060   -4.549  4.095  0.067 
 C4 #10     O1 #6       4.266   -0.054    0.024   -0.078    7.502  3.955  0.064 
 C5 #11     S2 #2       5.167   -0.080    0.019   -0.099    7.161  4.478  0.127 
 C5 #11     S3 #3       4.599   -0.096    0.030   -0.126   -9.098  4.100  0.133 
 C5 #11     C2 #8       2.780    4.167    6.081   -1.915    0.119  4.193  0.068 
 C6 #12     S2 #2       4.689   -0.118    0.070   -0.188    7.883  4.478  0.127 
 C6 #12     S3 #3       4.085   -0.133    0.140   -0.273   -7.671  4.100  0.133 
 C6 #12     O2 #7       4.249   -0.055    0.025   -0.080    7.532  3.955  0.064 
 C6 #12     C3 #9       2.799    3.909    5.746   -1.836    1.967  4.193  0.068 
 C7 #13     S1 #1       5.065   -0.088    0.025   -0.113    7.304  4.478  0.127 
 C7 #13     S2 #2       3.935    0.040    0.629   -0.589    9.375  4.478  0.127 
 C7 #13     C1 #4       3.838   -0.053    0.152   -0.204   -5.471  4.095  0.067 
 C7 #13     N1 #5       3.585    0.077    0.452   -0.376    4.800  4.174  0.070 
 C7 #13     O1 #6       3.804   -0.060    0.105   -0.166    6.300  3.955  0.064 
 C7 #13     O2 #7       2.899    1.340    2.300   -0.960    8.234  3.955  0.064 
 C7 #13     C4 #10      2.798    3.915    5.753   -1.838    1.968  4.193  0.068 
 H1 #14     S1 #1       3.448    0.125    0.387   -0.262  -10.680  4.182  0.037 
 H1 #14     S2 #2       4.590   -0.029    0.011   -0.041   -8.051  4.182  0.037 
 H1 #14     S3 #3       2.903    0.344    0.817   -0.473   10.740  3.643  0.054 
 H1 #14     C1 #4       3.522   -0.026    0.041   -0.067    5.955  3.633  0.027 
 H1 #14     N1 #5       3.707   -0.026    0.031   -0.057   -6.193  3.763  0.026 
 H1 #14     O1 #6       2.541    0.496    0.924   -0.428  -12.497  3.368  0.034 
 H1 #14     C5 #11      3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H1 #14     C6 #12      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H1 #14     C7 #13      3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H2 #15     C2 #8       3.390   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H2 #15     C6 #12      3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #15     C7 #13      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H2 #15     H1 #14      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 H3 #16     C2 #8       3.865   -0.024    0.019   -0.043   -0.115  3.793  0.025 
 H3 #16     C3 #9       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #16     C7 #13      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #16     H2 #15      2.490    0.049    0.185   -0.136    2.206  2.970  0.022 
 H4 #17     C2 #8       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H4 #17     C3 #9       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H4 #17     C4 #10      3.408   -0.005    0.093   -0.099   -1.620  3.793  0.025 
 H4 #17     H3 #16      2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 H5 #18     S2 #2       3.980   -0.033    0.070   -0.103   -9.270  4.182  0.037 
 H5 #18     S3 #3       2.895    0.361    0.843   -0.482   10.771  3.643  0.054 
 H5 #18     N1 #5       3.535   -0.021    0.057   -0.078   -6.490  3.763  0.026 
 H5 #18     O2 #7       2.566    0.433    0.834   -0.401  -12.375  3.368  0.034 
 H5 #18     C3 #9       3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #18     C4 #10      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #18     C5 #11      3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H5 #18     H4 #17      2.490    0.049    0.185   -0.136    2.207  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAMXUZ

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    S1 #2        72    S2 #3        16    N1 #4        10
 N2 #5        10    N3 #6         8    C1 #7         3    C2 #8         2
 C3 #9         1    C4 #10        1    C5 #11        2    C6 #12        1
 C7 #13        1    C8 #14        1    C9 #15        1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5    H16 #31       5    H17 #32       5
 H18 #33       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PTET   S1 #2       S-P    S2 #3       S=C    N1 #4       NC=S
 N2 #5       NC=S   N3 #6       NR     C1 #7       C=SN   C2 #8       C=C 
 C3 #9       CR     C4 #10      CR     C5 #11      C=C    C6 #12      CR  
 C7 #13      CR     C8 #14      CR     C9 #15      CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC     H16 #31     HC     H17 #32     HC  
 H18 #33     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.348    S1 #2     -0.677    S2 #3     -0.380    N1 #4     -0.616
 N2 #5     -0.469    N3 #6     -0.808    C1 #7      0.500    C2 #8     -0.038
 C3 #9      0.300    C4 #10     0.300    C5 #11    -0.300    C6 #12     0.270
 C7 #13     0.000    C8 #14     0.270    C9 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.150    H8 #23     0.150    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    S1 #2      0.000    S2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -64.19365
 
 Bond Stretching          1.56455
 Angle Bending           11.29101
 Out-of-Plane Bending    -0.02783
 Stretch-Bend             0.35625
 Bond Torsion
     Rotatable Bonds     -9.49192
     Ring Bonds           0.07058
     Total Torsion       -9.42134
 Nonbonded
     vdW Repulsion       61.00103
     vdW Attraction     -39.79936
     Net vdW             21.20167
 Electrostatic          -89.15796
 
     RMS gradient =  1.98E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      S1 #2         25   72     0      1.959    1.950    0.009     0.021     3.744
 P1 #1      N1 #4         25   10     0      1.720    1.714    0.006     0.011     3.820
 P1 #1      N3 #6         25    8     0      1.655    1.660   -0.005     0.008     4.629
 P1 #1      C2 #8         25    2     0      1.772    1.742    0.030     0.222     3.750
 S2 #3      C1 #7         16    3     0      1.677    1.665    0.012     0.048     4.735
 N1 #4      C1 #7         10    3     0      1.384    1.369    0.015     0.087     5.829
 N1 #4      C3 #9         10    1     0      1.453    1.436    0.017     0.096     4.664
 N2 #5      C1 #7         10    3     0      1.396    1.369    0.027     0.300     5.829
 N2 #5      C2 #8         10    2     0      1.385    1.362    0.023     0.228     6.329
 N2 #5      C4 #10        10    1     0      1.466    1.436    0.030     0.289     4.664
 N3 #6      C6 #12         8    1     0      1.460    1.451    0.009     0.028     5.084
 N3 #6      C8 #14         8    1     0      1.459    1.451    0.008     0.021     5.084
 C2 #8      C5 #11         2    2     0      1.341    1.333    0.008     0.048     9.505
 C3 #9      H1 #16         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #9      H2 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #9      H3 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #10     H4 #19         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C4 #10     H5 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #10     H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #11     H7 #22         2    5     0      1.087    1.083    0.004     0.005     5.170
 C5 #11     H8 #23         2    5     0      1.083    1.083    0.000     0.000     5.170
 C6 #12     C7 #13         1    1     0      1.523    1.508    0.015     0.070     4.258
 C6 #12     H9 #24         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #12     H10 #25        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #13     H11 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #13     H12 #27        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     H13 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #14     C9 #15         1    1     0      1.523    1.508    0.015     0.063     4.258
 C8 #14     H14 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     H15 #30        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #15     H16 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #15     H17 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #15     H18 #33        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.5645


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      N1    72   25   10    0     112.736    114.624     -1.888      0.081      1.021
 S1   P1 #1      N3    72   25    8    0     118.791    117.767      1.024      0.022      0.977
 S1   P1 #1      C2    72   25    2    0     116.728    119.249     -2.521      0.122      0.863
 N1   P1 #1      N3    10   25    8    0     104.353    104.893     -0.540      0.008      1.214
 N1   P1 #1      C2    10   25    2    0      90.215     85.839      4.376      0.663      1.629
 N3   P1 #1      C2     8   25    2    0     109.728    109.148      0.580      0.008      1.022
 P1   N1 #4      C1    25   10    3    0     114.733    122.157     -7.424      1.009      0.794
 P1   N1 #4      C3    25   10    1    0     120.889    125.390     -4.501      0.341      0.745
 C1   N1 #4      C3     3   10    1    0     124.155    119.600      4.555      0.361      0.821
 C1   N2 #5      C2     3   10    2    0     116.375    120.703     -4.328      0.423      1.000
 C1   N2 #5      C4     3   10    1    0     123.676    119.600      4.076      0.291      0.821
 C2   N2 #5      C4     2   10    1    0     119.931    118.916      1.015      0.023      1.004
 P1   N3 #6      C6    25    8    1    0     123.304    117.482      5.822      0.617      0.865
 P1   N3 #6      C8    25    8    1    0     123.285    117.482      5.803      0.613      0.865
 C6   N3 #6      C8     1    8    1    0     113.393    107.018      6.375      0.928      1.090
 S2   C1 #7      N1    16    3   10    0     124.376    123.150      1.226      0.033      1.005
 S2   C1 #7      N2    16    3   10    0     126.158    123.150      3.008      0.195      1.005
 N1   C1 #7      N2    10    3   10    0     109.463    114.923     -5.460      1.093      1.612
 P1   C2 #8      N2    25    2   10    0     109.130    100.818      8.312      1.632      1.144
 P1   C2 #8      C5    25    2    2    0     124.620    123.830      0.790      0.010      0.700
 N2   C2 #8      C5    10    2    2    0     126.244    120.828      5.416      0.621      1.003
 N1   C3 #9      H1    10    1    5    0     109.967    107.646      2.321      0.086      0.740
 N1   C3 #9      H2    10    1    5    0     109.139    107.646      1.493      0.036      0.740
 N1   C3 #9      H3    10    1    5    0     109.876    107.646      2.230      0.079      0.740
 H1   C3 #9      H2     5    1    5    0     109.527    108.836      0.691      0.005      0.516
 H1   C3 #9      H3     5    1    5    0     108.647    108.836     -0.189      0.000      0.516
 H2   C3 #9      H3     5    1    5    0     109.672    108.836      0.836      0.008      0.516
 N2   C4 #10     H4    10    1    5    0     113.175    107.646      5.529      0.477      0.740
 N2   C4 #10     H5    10    1    5    0     108.949    107.646      1.303      0.027      0.740
 N2   C4 #10     H6    10    1    5    0     109.061    107.646      1.415      0.032      0.740
 H4   C4 #10     H5     5    1    5    0     107.977    108.836     -0.859      0.008      0.516
 H4   C4 #10     H6     5    1    5    0     107.670    108.836     -1.166      0.016      0.516
 H5   C4 #10     H6     5    1    5    0     109.979    108.836      1.143      0.015      0.516
 C2   C5 #11     H7     2    2    5    0     120.015    121.004     -0.989      0.012      0.535
 C2   C5 #11     H8     2    2    5    0     123.412    121.004      2.408      0.067      0.535
 H7   C5 #11     H8     5    2    5    0     116.571    119.523     -2.952      0.071      0.365
 N3   C6 #12     C7     8    1    1    0     112.749    108.290      4.459      0.328      0.777
 N3   C6 #12     H9     8    1    5    0     110.759    110.297      0.462      0.003      0.653
 N3   C6 #12     H10    8    1    5    0     110.506    110.297      0.209      0.001      0.653
 C7   C6 #12     H9     1    1    5    0     108.204    110.549     -2.345      0.078      0.636
 C7   C6 #12     H10    1    1    5    0     109.307    110.549     -1.242      0.022      0.636
 H9   C6 #12     H10    5    1    5    0     105.000    108.836     -3.836      0.171      0.516
 C6   C7 #13     H11    1    1    5    0     109.795    110.549     -0.754      0.008      0.636
 C6   C7 #13     H12    1    1    5    0     111.654    110.549      1.105      0.017      0.636
 C6   C7 #13     H13    1    1    5    0     111.915    110.549      1.366      0.026      0.636
 H11  C7 #13     H12    5    1    5    0     107.526    108.836     -1.310      0.020      0.516
 H11  C7 #13     H13    5    1    5    0     107.557    108.836     -1.279      0.019      0.516
 H12  C7 #13     H13    5    1    5    0     108.209    108.836     -0.627      0.004      0.516
 N3   C8 #14     C9     8    1    1    0     111.911    108.290      3.621      0.218      0.777
 N3   C8 #14     H14    8    1    5    0     110.315    110.297      0.018      0.000      0.653
 N3   C8 #14     H15    8    1    5    0     111.300    110.297      1.003      0.014      0.653
 C9   C8 #14     H14    1    1    5    0     109.686    110.549     -0.863      0.010      0.636
 C9   C8 #14     H15    1    1    5    0     108.634    110.549     -1.915      0.052      0.636
 H14  C8 #14     H15    5    1    5    0     104.736    108.836     -4.100      0.196      0.516
 C8   C9 #15     H16    1    1    5    0     109.924    110.549     -0.625      0.005      0.636
 C8   C9 #15     H17    1    1    5    0     111.812    110.549      1.263      0.022      0.636
 C8   C9 #15     H18    1    1    5    0     111.425    110.549      0.876      0.011      0.636
 H16  C9 #15     H17    5    1    5    0     107.650    108.836     -1.186      0.016      0.516
 H16  C9 #15     H18    5    1    5    0     107.721    108.836     -1.115      0.014      0.516
 H17  C9 #15     H18    5    1    5    0     108.144    108.836     -0.692      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.2910


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      N1    72   25   10    0     112.736     -1.888      0.009     -0.010      0.250
 N1   P1 #1      S1    10   25   72    0     112.736     -1.888      0.006     -0.007      0.250
 S1   P1 #1      N3    72   25    8    0     118.791      1.024      0.009      0.006      0.250
 N3   P1 #1      S1     8   25   72    0     118.791      1.024     -0.005     -0.003      0.250
 S1   P1 #1      C2    72   25    2    0     116.728     -2.521      0.009     -0.014      0.250
 C2   P1 #1      S1     2   25   72    0     116.728     -2.521      0.030     -0.047      0.250
 N1   P1 #1      N3    10   25    8    0     104.353     -0.540      0.006     -0.003      0.300
 N3   P1 #1      N1     8   25   10    0     104.353     -0.540     -0.005      0.002      0.300
 N1   P1 #1      C2    10   25    2    0      90.215      4.376      0.006      0.021      0.300
 C2   P1 #1      N1     2   25   10    0      90.215      4.376      0.030      0.097      0.300
 N3   P1 #1      C2     8   25    2    0     109.728      0.580     -0.005     -0.002      0.300
 C2   P1 #1      N3     2   25    8    0     109.728      0.580      0.030      0.013      0.300
 P1   N1 #4      C1    25   10    3    0     114.733     -7.424      0.006     -0.058      0.500
 C1   N1 #4      P1     3   10   25    0     114.733     -7.424      0.015     -0.082      0.300
 P1   N1 #4      C3    25   10    1    0     120.889     -4.501      0.006     -0.035      0.500
 C3   N1 #4      P1     1   10   25    0     120.889     -4.501      0.017     -0.058      0.300
 C1   N1 #4      C3     3   10    1    0     124.155      4.555      0.015      0.057      0.340
 C3   N1 #4      C1     1   10    3    0     124.155      4.555      0.017     -0.004     -0.021
 C1   N2 #5      C2     3   10    2    0     116.375     -4.328      0.027     -0.090      0.300
 C2   N2 #5      C1     2   10    3    0     116.375     -4.328      0.023     -0.075      0.300
 C1   N2 #5      C4     3   10    1    0     123.676      4.076      0.027      0.096      0.340
 C4   N2 #5      C1     1   10    3    0     123.676      4.076      0.030     -0.007     -0.021
 C2   N2 #5      C4     2   10    1    0     119.931      1.015      0.023      0.018      0.300
 C4   N2 #5      C2     1   10    2    0     119.931      1.015      0.030      0.023      0.300
 P1   N3 #6      C6    25    8    1    0     123.304      5.822     -0.005     -0.035      0.500
 C6   N3 #6      P1     1    8   25    0     123.304      5.822      0.009      0.039      0.300
 P1   N3 #6      C8    25    8    1    0     123.285      5.803     -0.005     -0.035      0.500
 C8   N3 #6      P1     1    8   25    0     123.285      5.803      0.008      0.033      0.300
 C6   N3 #6      C8     1    8    1    0     113.393      6.375      0.009      0.044      0.312
 C8   N3 #6      C6     1    8    1    0     113.393      6.375      0.008      0.038      0.312
 S2   C1 #7      N1    16    3   10    0     124.376      1.226      0.012      0.019      0.500
 N1   C1 #7      S2    10    3   16    0     124.376      1.226      0.015      0.013      0.300
 S2   C1 #7      N2    16    3   10    0     126.158      3.008      0.012      0.045      0.500
 N2   C1 #7      S2    10    3   16    0     126.158      3.008      0.027      0.062      0.300
 N1   C1 #7      N2    10    3   10    0     109.463     -5.460      0.015     -0.210      1.050
 N2   C1 #7      N1    10    3   10    0     109.463     -5.460      0.027     -0.396      1.050
 P1   C2 #8      N2    25    2   10    0     109.130      8.312      0.030      0.309      0.500
 N2   C2 #8      P1    10    2   25    0     109.130      8.312      0.023      0.143      0.300
 P1   C2 #8      C5    25    2    2    0     124.620      0.790      0.030      0.029      0.500
 C5   C2 #8      P1     2    2   25    0     124.620      0.790      0.008      0.005      0.300
 N2   C2 #8      C5    10    2    2    0     126.244      5.416      0.023      0.093      0.300
 C5   C2 #8      N2     2    2   10    0     126.244      5.416      0.008      0.034      0.300
 N1   C3 #9      H1    10    1    5    0     109.967      2.321      0.017      0.026      0.261
 H1   C3 #9      N1     5    1   10    0     109.967      2.321     -0.001      0.000      0.043
 N1   C3 #9      H2    10    1    5    0     109.139      1.493      0.017      0.017      0.261
 H2   C3 #9      N1     5    1   10    0     109.139      1.493      0.001      0.000      0.043
 N1   C3 #9      H3    10    1    5    0     109.876      2.230      0.017      0.025      0.261
 H3   C3 #9      N1     5    1   10    0     109.876      2.230      0.000      0.000      0.043
 H1   C3 #9      H2     5    1    5    0     109.527      0.691     -0.001      0.000      0.115
 H2   C3 #9      H1     5    1    5    0     109.527      0.691      0.001      0.000      0.115
 H1   C3 #9      H3     5    1    5    0     108.647     -0.189     -0.001      0.000      0.115
 H3   C3 #9      H1     5    1    5    0     108.647     -0.189      0.000      0.000      0.115
 H2   C3 #9      H3     5    1    5    0     109.672      0.836      0.001      0.000      0.115
 H3   C3 #9      H2     5    1    5    0     109.672      0.836      0.000      0.000      0.115
 N2   C4 #10     H4    10    1    5    0     113.175      5.529      0.030      0.110      0.261
 H4   C4 #10     N2     5    1   10    0     113.175      5.529     -0.002     -0.001      0.043
 N2   C4 #10     H5    10    1    5    0     108.949      1.303      0.030      0.026      0.261
 H5   C4 #10     N2     5    1   10    0     108.949      1.303      0.002      0.000      0.043
 N2   C4 #10     H6    10    1    5    0     109.061      1.415      0.030      0.028      0.261
 H6   C4 #10     N2     5    1   10    0     109.061      1.415      0.002      0.000      0.043
 H4   C4 #10     H5     5    1    5    0     107.977     -0.859     -0.002      0.001      0.115
 H5   C4 #10     H4     5    1    5    0     107.977     -0.859      0.002      0.000      0.115
 H4   C4 #10     H6     5    1    5    0     107.670     -1.166     -0.002      0.001      0.115
 H6   C4 #10     H4     5    1    5    0     107.670     -1.166      0.002     -0.001      0.115
 H5   C4 #10     H6     5    1    5    0     109.979      1.143      0.002      0.001      0.115
 H6   C4 #10     H5     5    1    5    0     109.979      1.143      0.002      0.001      0.115
 C2   C5 #11     H7     2    2    5    0     120.015     -0.989      0.008     -0.004      0.207
 H7   C5 #11     C2     5    2    2    0     120.015     -0.989      0.004     -0.001      0.157
 C2   C5 #11     H8     2    2    5    0     123.412      2.408      0.008      0.011      0.207
 H8   C5 #11     C2     5    2    2    0     123.412      2.408      0.000      0.000      0.157
 H7   C5 #11     H8     5    2    5    0     116.571     -2.952      0.004     -0.004      0.140
 H8   C5 #11     H7     5    2    5    0     116.571     -2.952      0.000      0.000      0.140
 N3   C6 #12     C7     8    1    1    0     112.749      4.459      0.009      0.028      0.282
 C7   C6 #12     N3     1    1    8    0     112.749      4.459      0.015      0.023      0.136
 N3   C6 #12     H9     8    1    5    0     110.759      0.462      0.009      0.004      0.358
 H9   C6 #12     N3     5    1    8    0     110.759      0.462      0.001      0.000      0.027
 N3   C6 #12     H10    8    1    5    0     110.506      0.209      0.009      0.002      0.358
 H10  C6 #12     N3     5    1    8    0     110.506      0.209      0.004      0.000      0.027
 C7   C6 #12     H9     1    1    5    0     108.204     -2.345      0.015     -0.020      0.227
 H9   C6 #12     C7     5    1    1    0     108.204     -2.345      0.001     -0.001      0.070
 C7   C6 #12     H10    1    1    5    0     109.307     -1.242      0.015     -0.011      0.227
 H10  C6 #12     C7     5    1    1    0     109.307     -1.242      0.004     -0.001      0.070
 H9   C6 #12     H10    5    1    5    0     105.000     -3.836      0.001     -0.001      0.115
 H10  C6 #12     H9     5    1    5    0     105.000     -3.836      0.004     -0.004      0.115
 C6   C7 #13     H11    1    1    5    0     109.795     -0.754      0.015     -0.007      0.227
 H11  C7 #13     C6     5    1    1    0     109.795     -0.754      0.002      0.000      0.070
 C6   C7 #13     H12    1    1    5    0     111.654      1.105      0.015      0.010      0.227
 H12  C7 #13     C6     5    1    1    0     111.654      1.105      0.000      0.000      0.070
 C6   C7 #13     H13    1    1    5    0     111.915      1.366      0.015      0.012      0.227
 H13  C7 #13     C6     5    1    1    0     111.915      1.366      0.001      0.000      0.070
 H11  C7 #13     H12    5    1    5    0     107.526     -1.310      0.002     -0.001      0.115
 H12  C7 #13     H11    5    1    5    0     107.526     -1.310      0.000      0.000      0.115
 H11  C7 #13     H13    5    1    5    0     107.557     -1.279      0.002     -0.001      0.115
 H13  C7 #13     H11    5    1    5    0     107.557     -1.279      0.001      0.000      0.115
 H12  C7 #13     H13    5    1    5    0     108.209     -0.627      0.000      0.000      0.115
 H13  C7 #13     H12    5    1    5    0     108.209     -0.627      0.001      0.000      0.115
 N3   C8 #14     C9     8    1    1    0     111.911      3.621      0.008      0.019      0.282
 C9   C8 #14     N3     1    1    8    0     111.911      3.621      0.015      0.018      0.136
 N3   C8 #14     H14    8    1    5    0     110.315      0.018      0.008      0.000      0.358
 H14  C8 #14     N3     5    1    8    0     110.315      0.018      0.002      0.000      0.027
 N3   C8 #14     H15    8    1    5    0     111.300      1.003      0.008      0.007      0.358
 H15  C8 #14     N3     5    1    8    0     111.300      1.003      0.003      0.000      0.027
 C9   C8 #14     H14    1    1    5    0     109.686     -0.863      0.015     -0.007      0.227
 H14  C8 #14     C9     5    1    1    0     109.686     -0.863      0.002      0.000      0.070
 C9   C8 #14     H15    1    1    5    0     108.634     -1.915      0.015     -0.016      0.227
 H15  C8 #14     C9     5    1    1    0     108.634     -1.915      0.003     -0.001      0.070
 H14  C8 #14     H15    5    1    5    0     104.736     -4.100      0.002     -0.002      0.115
 H15  C8 #14     H14    5    1    5    0     104.736     -4.100      0.003     -0.004      0.115
 C8   C9 #15     H16    1    1    5    0     109.924     -0.625      0.015     -0.005      0.227
 H16  C9 #15     C8     5    1    1    0     109.924     -0.625      0.002      0.000      0.070
 C8   C9 #15     H17    1    1    5    0     111.812      1.263      0.015      0.011      0.227
 H17  C9 #15     C8     5    1    1    0     111.812      1.263      0.001      0.000      0.070
 C8   C9 #15     H18    1    1    5    0     111.425      0.876      0.015      0.007      0.227
 H18  C9 #15     C8     5    1    1    0     111.425      0.876      0.002      0.000      0.070
 H16  C9 #15     H17    5    1    5    0     107.650     -1.186      0.002     -0.001      0.115
 H17  C9 #15     H16    5    1    5    0     107.650     -1.186      0.001      0.000      0.115
 H16  C9 #15     H18    5    1    5    0     107.721     -1.115      0.002     -0.001      0.115
 H18  C9 #15     H16    5    1    5    0     107.721     -1.115      0.002     -0.001      0.115
 H17  C9 #15     H18    5    1    5    0     108.144     -0.692      0.001      0.000      0.115
 H18  C9 #15     H17    5    1    5    0     108.144     -0.692      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3562


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   C3 #9         25 10  3  1        -4.471      -0.009     -0.020
 P1   N1   C3   C1 #7         25 10  1  3         4.732      -0.010     -0.020
 C1   N1   C3   P1 #1          3 10  1 25        -4.908      -0.011     -0.020
 C1   N2   C2   C4 #10         3 10  2  1        -1.262      -0.001     -0.020
 C1   N2   C4   C2 #8          3 10  1  2         1.359      -0.001     -0.020
 C2   N2   C4   C1 #7          2 10  1  3        -1.305      -0.001     -0.020
 P1   N3   C6   C8 #14        25  8  1  1        -1.372       0.000      0.000
 P1   N3   C8   C6 #12        25  8  1  1         1.372       0.000      0.000
 C6   N3   C8   P1 #1          1  8  1 25        -1.249       0.000      0.000
 S2   C1   N1   N2 #5         16  3 10 10         0.582       0.001      0.130
 S2   C1   N2   N1 #4         16  3 10 10        -0.595       0.001      0.130
 N1   C1   N2   S2 #3         10  3 10 16         0.509       0.001      0.130
 P1   C2   N2   C5 #11        25  2 10  2         0.698       0.000      0.020
 P1   C2   C5   N2 #5         25  2  2 10        -0.801       0.000      0.020
 N2   C2   C5   P1 #1         10  2  2 25         0.818       0.000      0.020
 C2   C5   H7   H8 #23         2  2  5  5        -0.423       0.000      0.006
 C2   C5   H8   H7 #22         2  2  5  5         0.439       0.000      0.006
 H7   C5   H8   C2 #8          5  2  5  2        -0.409       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0278


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   N1 #4      C1 #7      S2       25  10   3  16     0     177.513     0.011   0.000   6.000   0.000
 P1   N1 #4      C1 #7      N2       25  10   3  10     0      -3.104     0.018   0.000   6.000   0.000
 P1   N1 #4      C3 #9      H1       25  10   1   5     0      12.184     0.270   0.000   0.000   0.300
 P1   N1 #4      C3 #9      H2       25  10   1   5     0    -107.984     0.271   0.000   0.000   0.300
 P1   N1 #4      C3 #9      H3       25  10   1   5     0     131.727     0.273   0.000   0.000   0.300
 P1   N3 #6      C6 #12     C7       25   8   1   1     0    -100.012     0.084   0.000  -0.300   0.500
 P1   N3 #6      C6 #12     H9       25   8   1   5     0      21.402     0.319   0.000  -0.300   0.500
 P1   N3 #6      C6 #12     H10      25   8   1   5     0     137.332     0.266   0.000  -0.300   0.500
 P1   N3 #6      C8 #14     C9       25   8   1   1     0     -87.721    -0.079   0.000  -0.300   0.500
 P1   N3 #6      C8 #14     H14      25   8   1   5     0      34.696     0.092   0.000  -0.300   0.500
 P1   N3 #6      C8 #14     H15      25   8   1   5     0     150.512     0.171   0.000  -0.300   0.500
 P1   C2 #8      N2 #5      C1       25   2  10   3     0      -0.049     0.000   0.000   6.000   0.000
 P1   C2 #8      N2 #5      C4       25   2  10   1     0    -178.592     0.004   0.000   6.000   0.000
 P1   C2 #8      C5 #11     H7       25   2   2   5     0      -0.247     0.000   0.000  12.000   0.000
 P1   C2 #8      C5 #11     H8       25   2   2   5     0     179.246     0.002   0.000  12.000   0.000
 S1   P1 #1      N1 #4      C1       72  25  10   3     0    -116.620     0.000   0.000   0.000   0.000
 S1   P1 #1      N1 #4      C3       72  25  10   1     0      58.169     0.000   0.000   0.000   0.000
 S1   P1 #1      N3 #6      C6       72  25   8   1     0    -171.954     0.014   0.000   0.000   0.316
 S1   P1 #1      N3 #6      C8       72  25   8   1     0       6.405     0.307   0.000   0.000   0.316
 S1   P1 #1      C2 #8      N2       72  25   2  10     0     114.332     0.000   0.000   0.000   0.000
 S1   P1 #1      C2 #8      C5       72  25   2   2     0     -64.819     0.000   0.000   0.000   0.000
 S2   C1 #7      N1 #4      C3       16   3  10   1     0       2.918     0.016   0.000   6.000   0.000
 S2   C1 #7      N2 #5      C2       16   3  10   2     0    -178.662     0.003   0.000   6.000   0.000
 S2   C1 #7      N2 #5      C4       16   3  10   1     0      -0.179     0.000   0.000   6.000   0.000
 N1   P1 #1      N3 #6      C6       10  25   8   1     0     -45.381     0.044   0.000   0.000   0.316
 N1   P1 #1      N3 #6      C8       10  25   8   1     0     132.978     0.281   0.000   0.000   0.316
 N1   P1 #1      C2 #8      N2       10  25   2  10     0      -1.429     0.000   0.000   0.000   0.000
 N1   P1 #1      C2 #8      C5       10  25   2   2     0     179.419     0.000   0.000   0.000   0.000
 N1   C1 #7      N2 #5      C2       10   3  10   2     0       1.969     0.007   0.000   6.000   0.000
 N1   C1 #7      N2 #5      C4       10   3  10   1     0    -179.548     0.000   0.000   6.000   0.000
 N2   C1 #7      N1 #4      C3       10   3  10   1     0    -177.699     0.010   0.000   6.000   0.000
 N2   C2 #8      P1 #1      N3       10   2  25   8     0    -106.778     0.000   0.000   0.000   0.000
 N2   C2 #8      C5 #11     H7       10   2   2   5     0    -179.254     0.002   0.000  12.000   0.000
 N2   C2 #8      C5 #11     H8       10   2   2   5     0       0.240     0.000   0.000  12.000   0.000
 N3   P1 #1      N1 #4      C1        8  25  10   3     0     113.120     0.000   0.000   0.000   0.000
 N3   P1 #1      N1 #4      C3        8  25  10   1     0     -72.091     0.000   0.000   0.000   0.000
 N3   P1 #1      C2 #8      C5        8  25   2   2     0      74.070     0.000   0.000   0.000   0.000
 N3   C6 #12     C7 #13     H11       8   1   1   5     0    -179.794     0.000  -0.744  -1.235   0.337
 N3   C6 #12     C7 #13     H12       8   1   1   5     0      61.045    -1.497  -0.744  -1.235   0.337
 N3   C6 #12     C7 #13     H13       8   1   1   5     0     -60.429    -1.490  -0.744  -1.235   0.337
 N3   C8 #14     C9 #15     H16       8   1   1   5     0    -179.650     0.000  -0.744  -1.235   0.337
 N3   C8 #14     C9 #15     H17       8   1   1   5     0      60.849    -1.495  -0.744  -1.235   0.337
 N3   C8 #14     C9 #15     H18       8   1   1   5     0     -60.307    -1.488  -0.744  -1.235   0.337
 C1   N1 #4      P1 #1      C2        3  10  25   2     0       2.670     0.000   0.000   0.000   0.000
 C1   N1 #4      C3 #9      H1        3  10   1   5     0    -173.538     0.011  -2.099   1.363   0.021
 C1   N1 #4      C3 #9      H2        3  10   1   5     0      66.295    -0.328  -2.099   1.363   0.021
 C1   N1 #4      C3 #9      H3        3  10   1   5     0     -53.994    -0.774  -2.099   1.363   0.021
 C1   N2 #5      C2 #8      C5        3  10   2   2     0     179.086     0.002   0.000   6.000   0.000
 C1   N2 #5      C4 #10     H4        3  10   1   5     0       3.152    -2.072  -2.099   1.363   0.021
 C1   N2 #5      C4 #10     H5        3  10   1   5     0    -116.976     0.530  -2.099   1.363   0.021
 C1   N2 #5      C4 #10     H6        3  10   1   5     0     122.969     0.502  -2.099   1.363   0.021
 C2   P1 #1      N1 #4      C3        2  25  10   1     0     177.459     0.000   0.000   0.000   0.000
 C2   P1 #1      N3 #6      C6        2  25   8   1     0      50.121     0.021   0.000   0.000   0.316
 C2   P1 #1      N3 #6      C8        2  25   8   1     0    -131.520     0.288   0.000   0.000   0.316
 C2   N2 #5      C4 #10     H4        2  10   1   5     0    -178.417     0.001   0.000   0.000   0.300
 C2   N2 #5      C4 #10     H5        2  10   1   5     0      61.456     0.000   0.000   0.000   0.300
 C2   N2 #5      C4 #10     H6        2  10   1   5     0     -58.599     0.000   0.000   0.000   0.300
 C4   N2 #5      C2 #8      C5        1  10   2   2     0       0.542     0.001   0.000   6.000   0.000
 C6   N3 #6      C8 #14     C9        1   8   1   1     0      90.785     0.711  -0.439   0.786   0.272
 C6   N3 #6      C8 #14     H14       1   8   1   5     0    -146.798     0.245   0.393  -0.385   0.562
 C6   N3 #6      C8 #14     H15       1   8   1   5     0     -30.983     0.529   0.393  -0.385   0.562
 C7   C6 #12     N3 #6      C8        1   1   8   1     0      81.483     0.594  -0.439   0.786   0.272
 C8   N3 #6      C6 #12     H9        1   8   1   5     0    -157.103     0.136   0.393  -0.385   0.562
 C8   N3 #6      C6 #12     H10       1   8   1   5     0     -41.173     0.303   0.393  -0.385   0.562
 H9   C6 #12     C7 #13     H11       5   1   1   5     0      57.352    -0.763   0.284  -1.386   0.314
 H9   C6 #12     C7 #13     H12       5   1   1   5     0     -61.808    -0.867   0.284  -1.386   0.314
 H9   C6 #12     C7 #13     H13       5   1   1   5     0     176.718    -0.002   0.284  -1.386   0.314
 H10  C6 #12     C7 #13     H11       5   1   1   5     0     -56.470    -0.740   0.284  -1.386   0.314
 H10  C6 #12     C7 #13     H12       5   1   1   5     0    -175.630    -0.004   0.284  -1.386   0.314
 H10  C6 #12     C7 #13     H13       5   1   1   5     0      62.896    -0.890   0.284  -1.386   0.314
 H14  C8 #14     C9 #15     H16       5   1   1   5     0      57.575    -0.768   0.284  -1.386   0.314
 H14  C8 #14     C9 #15     H17       5   1   1   5     0     -61.927    -0.869   0.284  -1.386   0.314
 H14  C8 #14     C9 #15     H18       5   1   1   5     0     176.917    -0.002   0.284  -1.386   0.314
 H15  C8 #14     C9 #15     H16       5   1   1   5     0     -56.363    -0.737   0.284  -1.386   0.314
 H15  C8 #14     C9 #15     H17       5   1   1   5     0    -175.864    -0.003   0.284  -1.386   0.314
 H15  C8 #14     C9 #15     H18       5   1   1   5     0      62.980    -0.892   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -9.4213


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -77.448    21.202    61.001   -39.799   -89.158    -9.492

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #3      P1 #1       4.241   -0.210    0.264   -0.474  -29.739  4.315  0.212 
 S2 #3      S1 #2       5.486   -0.155    0.033   -0.189   15.438  4.680  0.268 
 N2 #5      S1 #2       4.038   -0.074    0.324   -0.398   19.355  4.379  0.118 
 N3 #6      S2 #3       5.107   -0.076    0.018   -0.094   19.770  4.401  0.125 
 N3 #6      N2 #5       3.615   -0.035    0.226   -0.261   25.755  3.962  0.072 
 C1 #7      S1 #2       4.027   -0.061    0.368   -0.428  -20.687  4.407  0.119 
 C1 #7      N3 #6       3.616   -0.021    0.251   -0.273  -27.444  4.006  0.070 
 C2 #8      S2 #3       3.967   -0.001    0.546   -0.547    0.895  4.459  0.128 
 C3 #9      S1 #2       3.582    0.489    1.368   -0.879  -13.937  4.393  0.117 
 C3 #9      S2 #3       3.152    2.998    4.956   -1.958   -8.869  4.372  0.118 
 C3 #9      N2 #5       3.667   -0.055    0.159   -0.214   -9.433  3.914  0.070 
 C3 #9      N3 #6       3.342    0.157    0.594   -0.437  -17.800  3.984  0.070 
 C3 #9      C2 #8       3.902   -0.061    0.115   -0.177   -0.719  4.075  0.067 
 C4 #10     P1 #1       3.993   -0.124    0.080   -0.204   24.925  3.842  0.131 
 C4 #10     S2 #3       3.202    2.489    4.262   -1.772   -8.734  4.372  0.118 
 C4 #10     N1 #4       3.675   -0.056    0.155   -0.211  -12.362  3.914  0.070 
 C5 #11     S1 #2       3.781    0.239    1.002   -0.762   13.209  4.478  0.127 
 C5 #11     S2 #3       5.164   -0.079    0.019   -0.097    7.261  4.459  0.128 
 C5 #11     N1 #4       3.798   -0.053    0.155   -0.208   11.962  4.055  0.068 
 C5 #11     N3 #6       3.502    0.104    0.499   -0.395   16.994  4.115  0.069 
 C5 #11     C1 #7       3.643   -0.001    0.286   -0.287  -10.115  4.095  0.067 
 C5 #11     C4 #10      2.916    1.843    3.001   -1.158   -7.561  4.075  0.067 
 C6 #12     S1 #2       4.488   -0.114    0.089   -0.203  -10.036  4.393  0.117 
 C6 #12     S2 #3       4.976   -0.079    0.022   -0.101   -6.779  4.372  0.118 
 C6 #12     N1 #4       3.118    0.447    1.058   -0.611  -13.077  3.914  0.070 
 C6 #12     N2 #5       3.769   -0.066    0.113   -0.179  -11.014  3.914  0.070 
 C6 #12     C1 #7       3.731   -0.056    0.144   -0.200   11.855  3.961  0.068 
 C6 #12     C2 #8       3.315    0.291    0.799   -0.508   -0.759  4.075  0.067 
 C6 #12     C3 #9       3.761   -0.062    0.121   -0.183    7.061  3.938  0.068 
 C6 #12     C5 #11      4.007   -0.066    0.082   -0.148   -6.629  4.075  0.067 
 C7 #13     P1 #1       3.648   -0.115    0.252   -0.367    0.000  3.842  0.131 
 C7 #13     N1 #4       4.290   -0.055    0.021   -0.077    0.000  3.914  0.070 
 C7 #13     N2 #5       4.196   -0.060    0.028   -0.088    0.000  3.914  0.070 
 C7 #13     C2 #8       3.620    0.002    0.290   -0.288    0.000  4.075  0.067 
 C7 #13     C5 #11      3.837   -0.055    0.142   -0.197    0.000  4.075  0.067 
 C8 #14     S1 #2       3.439    0.989    2.132   -1.143  -13.054  4.393  0.117 
 C8 #14     N1 #4       3.917   -0.070    0.069   -0.139  -10.444  3.914  0.070 
 C8 #14     C2 #8       4.036   -0.066    0.075   -0.142   -0.625  4.075  0.067 
 C8 #14     C3 #9       4.283   -0.055    0.023   -0.078    6.210  3.938  0.068 
 C8 #14     C5 #11      4.476   -0.052    0.020   -0.072   -5.943  4.075  0.067 
 C8 #14     C7 #13      3.180    0.340    0.883   -0.543    0.000  3.938  0.068 
 C9 #15     P1 #1       3.517   -0.070    0.397   -0.466    0.000  3.842  0.131 
 C9 #15     S1 #2       3.862    0.035    0.576   -0.541    0.000  4.393  0.117 
 C9 #15     N1 #4       4.258   -0.057    0.023   -0.080    0.000  3.914  0.070 
 C9 #15     C3 #9       4.092   -0.064    0.041   -0.105    0.000  3.938  0.068 
 C9 #15     C6 #12      3.261    0.206    0.668   -0.462    0.000  3.938  0.068 
 C9 #15     C7 #13      4.336   -0.053    0.019   -0.072    0.000  3.938  0.068 
 H1 #16     P1 #1       2.759    0.361    0.877   -0.516    0.000  3.449  0.061 
 H1 #16     S1 #2       3.296    0.284    0.635   -0.350    0.000  4.182  0.037 
 H1 #16     S2 #3       4.223   -0.038    0.031   -0.069    0.000  4.159  0.038 
 H1 #16     N3 #6       3.018    0.096    0.293   -0.196    0.000  3.667  0.028 
 H1 #16     C1 #7       3.387   -0.020    0.066   -0.087    0.000  3.633  0.027 
 H1 #16     C6 #12      3.644   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H1 #16     C8 #14      3.621   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H1 #16     C9 #15      3.160    0.009    0.141   -0.131    0.000  3.599  0.028 
 H2 #17     P1 #1       3.384   -0.060    0.077   -0.137    0.000  3.449  0.061 
 H2 #17     S1 #2       3.748   -0.006    0.146   -0.153    0.000  4.182  0.037 
 H2 #17     S2 #3       3.190    0.435    0.858   -0.424    0.000  4.159  0.038 
 H2 #17     C1 #7       2.851    0.224    0.489   -0.264    0.000  3.633  0.027 
 H3 #18     P1 #1       3.548   -0.059    0.042   -0.101    0.000  3.449  0.061 
 H3 #18     S1 #2       4.624   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H3 #18     S2 #3       2.991    0.992    1.632   -0.640    0.000  4.159  0.038 
 H3 #18     N3 #6       3.802   -0.026    0.017   -0.044    0.000  3.667  0.028 
 H3 #18     C1 #7       2.784    0.318    0.626   -0.308    0.000  3.633  0.027 
 H3 #18     C6 #12      3.815   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H4 #19     S2 #3       2.718    2.674    3.849   -1.175    0.000  4.159  0.038 
 H4 #19     C1 #7       2.675    0.541    0.938   -0.398    0.000  3.633  0.027 
 H4 #19     C2 #8       3.397   -0.004    0.097   -0.101    0.000  3.793  0.025 
 H4 #19     C5 #11      3.993   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H5 #20     S2 #3       3.900   -0.030    0.085   -0.116    0.000  4.159  0.038 
 H5 #20     C1 #7       3.202    0.006    0.131   -0.125    0.000  3.633  0.027 
 H5 #20     C2 #8       2.764    0.550    0.930   -0.381    0.000  3.793  0.025 
 H5 #20     C5 #11      2.910    0.281    0.555   -0.274    0.000  3.793  0.025 
 H6 #21     S2 #3       3.964   -0.034    0.070   -0.104    0.000  4.159  0.038 
 H6 #21     C1 #7       3.237   -0.001    0.115   -0.116    0.000  3.633  0.027 
 H6 #21     C2 #8       2.746    0.593    0.990   -0.397    0.000  3.793  0.025 
 H6 #21     C5 #11      2.867    0.345    0.646   -0.301    0.000  3.793  0.025 
 H7 #22     P1 #1       2.937    0.089    0.433   -0.344   16.860  3.449  0.061 
 H7 #22     S1 #2       3.608    0.035    0.230   -0.196   -9.223  4.182  0.037 
 H7 #22     N2 #5       3.398   -0.027    0.054   -0.081   -5.083  3.563  0.030 
 H7 #22     N3 #6       3.447   -0.023    0.060   -0.083  -11.507  3.667  0.028 
 H8 #23     P1 #1       3.774   -0.048    0.019   -0.067   13.170  3.449  0.061 
 H8 #23     N2 #5       2.765    0.288    0.596   -0.308   -6.226  3.563  0.030 
 H8 #23     C4 #10      2.665    0.516    0.909   -0.393    5.507  3.599  0.028 
 H8 #23     H5 #20      2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H8 #23     H6 #21      2.416    0.095    0.260   -0.165    0.000  2.970  0.022 
 H9 #24     P1 #1       2.815    0.249    0.703   -0.454    0.000  3.449  0.061 
 H9 #24     S2 #3       4.002   -0.036    0.062   -0.098    0.000  4.159  0.038 
 H9 #24     N1 #4       2.599    0.657    1.115   -0.457    0.000  3.563  0.030 
 H9 #24     N2 #5       3.174   -0.001    0.125   -0.126    0.000  3.563  0.030 
 H9 #24     C1 #7       2.947    0.127    0.340   -0.213    0.000  3.633  0.027 
 H9 #24     C2 #8       3.136    0.077    0.246   -0.169    0.000  3.793  0.025 
 H9 #24     C3 #9       3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H9 #24     C5 #11      4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H9 #24     C8 #14      3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H10 #25    P1 #1       3.555   -0.058    0.041   -0.099    0.000  3.449  0.061 
 H10 #25    N1 #4       3.758   -0.027    0.015   -0.042    0.000  3.563  0.030 
 H10 #25    C8 #14      2.579    0.766    1.250   -0.484    0.000  3.599  0.028 
 H10 #25    C9 #15      2.969    0.093    0.288   -0.196    0.000  3.599  0.028 
 H11 #26    N3 #6       3.420   -0.021    0.067   -0.087    0.000  3.667  0.028 
 H11 #26    H9 #24      2.447    0.073    0.225   -0.152    0.000  2.970  0.022 
 H11 #26    H10 #25     2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H12 #27    P1 #1       3.489   -0.060    0.052   -0.112    0.000  3.449  0.061 
 H12 #27    N2 #5       3.589   -0.030    0.027   -0.057    0.000  3.563  0.030 
 H12 #27    N3 #6       2.780    0.375    0.708   -0.334    0.000  3.667  0.028 
 H12 #27    C2 #8       2.966    0.211    0.454   -0.242    0.000  3.793  0.025 
 H12 #27    C5 #11      2.952    0.228    0.477   -0.250    0.000  3.793  0.025 
 H12 #27    C8 #14      3.668   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H12 #27    H7 #22      3.132   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H12 #27    H9 #24      2.502    0.043    0.175   -0.131    0.000  2.970  0.022 
 H12 #27    H10 #25     3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #28    N3 #6       2.779    0.375    0.709   -0.334    0.000  3.667  0.028 
 H13 #28    C8 #14      2.958    0.100    0.301   -0.201    0.000  3.599  0.028 
 H13 #28    H9 #24      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #28    H10 #25     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H14 #29    P1 #1       2.860    0.179    0.588   -0.409    0.000  3.449  0.061 
 H14 #29    S1 #2       3.018    0.938    1.554   -0.616    0.000  4.182  0.037 
 H14 #29    C6 #12      3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H14 #29    C7 #13      3.835   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H15 #30    P1 #1       3.615   -0.056    0.033   -0.089    0.000  3.449  0.061 
 H15 #30    S1 #2       4.462   -0.033    0.016   -0.049    0.000  4.182  0.037 
 H15 #30    C6 #12      2.535    0.926    1.465   -0.539    0.000  3.599  0.028 
 H15 #30    C7 #13      2.842    0.208    0.468   -0.260    0.000  3.599  0.028 
 H15 #30    H10 #25     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H15 #30    H13 #28     2.299    0.217    0.444   -0.227    0.000  2.970  0.022 
 H16 #31    S1 #2       4.528   -0.031    0.013   -0.044    0.000  4.182  0.037 
 H16 #31    N3 #6       3.410   -0.020    0.069   -0.089    0.000  3.667  0.028 
 H16 #31    H14 #29     2.472    0.058    0.200   -0.142    0.000  2.970  0.022 
 H16 #31    H15 #30     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H17 #32    P1 #1       3.292   -0.055    0.109   -0.164    0.000  3.449  0.061 
 H17 #32    S1 #2       3.256    0.344    0.724   -0.379    0.000  4.182  0.037 
 H17 #32    N3 #6       2.764    0.404    0.750   -0.346    0.000  3.667  0.028 
 H17 #32    C3 #9       3.522   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H17 #32    C6 #12      3.770   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H17 #32    H1 #16      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H17 #32    H14 #29     2.528    0.032    0.156   -0.123    0.000  2.970  0.022 
 H17 #32    H15 #30     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H18 #33    P1 #1       3.957   -0.039    0.010   -0.049    0.000  3.449  0.061 
 H18 #33    N3 #6       2.755    0.423    0.776   -0.353    0.000  3.667  0.028 
 H18 #33    C6 #12      3.066    0.041    0.200   -0.159    0.000  3.599  0.028 
 H18 #33    H1 #16      3.119   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H18 #33    H10 #25     2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H18 #33    H14 #29     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H18 #33    H15 #30     2.514    0.038    0.165   -0.127    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SANKEX10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           7
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          17
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    C2 #4         3
 C3 #5         2    C4 #6         2    N3 #7        40    C5 #8        63
 C6 #9        64    O1 #10        7    C7 #11        1    C8 #12        1
 C9 #13        1    C10 #14       1    C11 #15       1    O2 #16        6
 O3 #17        6    O4 #18        6    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22       28    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30      21    H13 #31      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    C2 #4       C=OR
 C3 #5       C=C    C4 #6       C=C    N3 #7       NC=C   C5 #8       C5A 
 C6 #9       C5B    O1 #10      O=CR   C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C10 #14     CR     C11 #15     CR     O2 #16      OR  
 O3 #17      OR     O4 #18      OR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HNCC   H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HOR    H13 #31     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.314    N2 #2     -0.707    C1 #3      0.139    C2 #4      0.642
 C3 #5     -0.136    C4 #6     -0.050    N3 #7     -0.584    C5 #8     -0.068
 C6 #9     -0.086    O1 #10    -0.570    C7 #11     0.536    C8 #12     0.000
 C9 #13     0.280    C10 #14    0.280    C11 #15    0.280    O2 #16    -0.680
 O3 #17    -0.560    O4 #18    -0.680    H1 #19     0.150    H2 #20     0.150
 H3 #21     0.150    H4 #22     0.400    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.400    H13 #31    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    C5 #8      0.000
 C6 #9      0.000    O1 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    O2 #16     0.000
 O3 #17     0.000    O4 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     98.14771
 
 Bond Stretching          1.93554
 Angle Bending           12.43859
 Out-of-Plane Bending    -0.01310
 Stretch-Bend             0.72548
 Bond Torsion
     Rotatable Bonds      1.74497
     Ring Bonds           8.24626
     Total Torsion        9.99123
 Nonbonded
     vdW Repulsion       48.04689
     vdW Attraction     -29.91677
     Net vdW             18.13012
 Electrostatic           54.93985
 
     RMS gradient =  9.81E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.363    1.339    0.024     0.224     5.513
 N1 #1      C5 #8         39   63     0      1.367    1.364    0.003     0.005     6.301
 N1 #1      C7 #11        39    1     0      1.458    1.445    0.013     0.077     6.114
 N2 #2      C1 #3         65   64     0      1.342    1.335    0.007     0.025     8.258
 C1 #3      C6 #9         64   64     0      1.400    1.418   -0.018     0.099     4.313
 C1 #3      H1 #19        64    5     0      1.083    1.080    0.003     0.003     5.506
 C2 #4      C3 #5          3    2     1      1.502    1.468    0.034     0.363     4.565
 C2 #4      C6 #9          3   64     1      1.445    1.431    0.014     0.068     5.288
 C2 #4      O1 #10         3    7     0      1.224    1.222    0.002     0.004    12.950
 C3 #5      C4 #6          2    2     0      1.347    1.333    0.014     0.130     9.505
 C3 #5      H2 #20         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C4 #6      N3 #7          2   40     0      1.383    1.370    0.013     0.073     6.110
 C4 #6      H3 #21         2    5     0      1.086    1.083    0.003     0.004     5.170
 N3 #7      C5 #8         40   63     0      1.351    1.348    0.003     0.006     6.733
 N3 #7      H4 #22        40   28     0      1.018    1.018    0.000     0.000     6.576
 C5 #8      C6 #9         63   64     0      1.374    1.377   -0.003     0.004     7.118
 C7 #11     C8 #12         1    1     0      1.518    1.508    0.010     0.033     4.258
 C7 #11     O3 #17         1    6     0      1.443    1.418    0.025     0.218     5.047
 C7 #11     H5 #23         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #12     C9 #13         1    1     0      1.511    1.508    0.003     0.002     4.258
 C8 #12     H6 #24         1    5     0      1.098    1.093    0.005     0.008     4.766
 C8 #12     H7 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     C10 #14        1    1     0      1.527    1.508    0.019     0.108     4.258
 C9 #13     O2 #16         1    6     0      1.421    1.418    0.003     0.003     5.047
 C9 #13     H8 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #14    C11 #15        1    1     0      1.528    1.508    0.020     0.117     4.258
 C10 #14    O3 #17         1    6     0      1.448    1.418    0.030     0.307     5.047
 C10 #14    H9 #27         1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #15    O4 #18         1    6     0      1.428    1.418    0.010     0.032     5.047
 C11 #15    H10 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    H11 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 O2 #16     H12 #30        6   21     0      0.974    0.972    0.002     0.002     7.794
 O4 #18     H13 #31        6   21     0      0.976    0.972    0.004     0.011     7.794

      TOTAL BOND STRAIN ENERGY =     1.9355


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    65   39   63    0     111.793    112.087     -0.294      0.002      1.284
 N2   N1 #1      C7    65   39    1    0     120.941    118.049      2.892      0.200      1.111
 C5   N1 #1      C7    63   39    1    0     127.260    123.380      3.880      0.274      0.854
 N1   N2 #2      C1    39   65   64    0     104.022    101.550      2.472      0.229      1.738
 N2   C1 #3      C6    65   64   64    0     112.382    113.570     -1.188      0.029      0.916
 N2   C1 #3      H1    65   64    5    0     119.309    118.412      0.897      0.012      0.664
 C6   C1 #3      H1    64   64    5    0     128.308    127.405      0.903      0.010      0.546
 C3   C2 #4      C6     2    3   64    2     113.403    110.084      3.319      0.244      1.033
 C3   C2 #4      O1     2    3    7    1     121.912    122.623     -0.711      0.010      0.936
 C6   C2 #4      O1    64    3    7    1     124.684    124.133      0.551      0.007      1.071
 C2   C3 #5      C4     3    2    2    1     120.067    111.297      8.770      0.863      0.545
 C2   C3 #5      H2     3    2    5    1     116.715    117.291     -0.576      0.004      0.487
 C4   C3 #5      H2     2    2    5    0     123.216    121.004      2.212      0.056      0.535
 C3   C4 #6      N3     2    2   40    0     123.924    126.830     -2.906      0.146      0.773
 C3   C4 #6      H3     2    2    5    0     121.660    121.004      0.656      0.005      0.535
 N3   C4 #6      H3    40    2    5    0     114.416    112.322      2.094      0.054      0.568
 C4   N3 #7      C5     2   40   63    0     117.640    120.447     -2.807      0.177      1.008
 C4   N3 #7      H4     2   40   28    0     117.170    111.053      6.117      0.602      0.767
 C5   N3 #7      H4    63   40   28    0     124.681    116.188      8.493      0.997      0.670
 N1   C5 #8      N3    39   63   40    0     129.247    119.261      9.986      2.262      1.112
 N1   C5 #8      C6    39   63   64    0     107.108    107.255     -0.147      0.000      0.813
 N3   C5 #8      C6    40   63   64    0     123.644    130.865     -7.221      1.015      0.845
 C1   C6 #9      C2    64   64    3    1     134.018    128.286      5.732      0.535      0.774
 C1   C6 #9      C5    64   64   63    0     104.671    108.239     -3.568      0.248      0.866
 C2   C6 #9      C5     3   64   63    1     121.305    124.890     -3.585      0.239      0.828
 N1   C7 #11     C8    39    1    1    0     115.735    109.170      6.565      0.836      0.927
 N1   C7 #11     O3    39    1    6    0     108.097    106.464      1.633      0.086      1.485
 N1   C7 #11     H5    39    1    5    0     106.900    106.299      0.601      0.006      0.811
 C8   C7 #11     O3     1    1    6    0     106.811    108.133     -1.322      0.038      0.992
 C8   C7 #11     H5     1    1    5    0     110.416    110.549     -0.133      0.000      0.636
 O3   C7 #11     H5     6    1    5    0     108.702    108.577      0.125      0.000      0.781
 C7   C8 #12     C9     1    1    1    0     102.780    109.608     -6.828      0.911      0.851
 C7   C8 #12     H6     1    1    5    0     109.898    110.549     -0.651      0.006      0.636
 C7   C8 #12     H7     1    1    5    0     114.443    110.549      3.894      0.206      0.636
 C9   C8 #12     H6     1    1    5    0     109.587    110.549     -0.962      0.013      0.636
 C9   C8 #12     H7     1    1    5    0     113.168    110.549      2.619      0.094      0.636
 H6   C8 #12     H7     5    1    5    0     106.918    108.836     -1.918      0.042      0.516
 C8   C9 #13     C10    1    1    1    0     102.390    109.608     -7.218      1.021      0.851
 C8   C9 #13     O2     1    1    6    0     110.071    108.133      1.938      0.081      0.992
 C8   C9 #13     H8     1    1    5    0     111.092    110.549      0.543      0.004      0.636
 C10  C9 #13     O2     1    1    6    0     112.480    108.133      4.347      0.399      0.992
 C10  C9 #13     H8     1    1    5    0     112.412    110.549      1.863      0.048      0.636
 O2   C9 #13     H8     6    1    5    0     108.331    108.577     -0.246      0.001      0.781
 C9   C10 #14    C11    1    1    1    0     112.534    109.608      2.926      0.156      0.851
 C9   C10 #14    O3     1    1    6    0     108.036    108.133     -0.097      0.000      0.992
 C9   C10 #14    H9     1    1    5    0     111.463    110.549      0.914      0.012      0.636
 C11  C10 #14    O3     1    1    6    0     108.634    108.133      0.501      0.005      0.992
 C11  C10 #14    H9     1    1    5    0     109.370    110.549     -1.179      0.020      0.636
 O3   C10 #14    H9     6    1    5    0     106.581    108.577     -1.996      0.069      0.781
 C10  C11 #15    O4     1    1    6    0     109.667    108.133      1.534      0.051      0.992
 C10  C11 #15    H10    1    1    5    0     111.385    110.549      0.836      0.010      0.636
 C10  C11 #15    H11    1    1    5    0     111.226    110.549      0.677      0.006      0.636
 O4   C11 #15    H10    6    1    5    0     107.330    108.577     -1.247      0.027      0.781
 O4   C11 #15    H11    6    1    5    0     108.125    108.577     -0.452      0.004      0.781
 H10  C11 #15    H11    5    1    5    0     108.974    108.836      0.138      0.000      0.516
 C9   O2 #16     H12    1    6   21    0     107.908    106.503      1.405      0.034      0.793
 C7   O3 #17     C10    1    6    1    0     107.863    106.926      0.937      0.023      1.197
 C11  O4 #18     H13    1    6   21    0     105.686    106.503     -0.817      0.012      0.793

     TOTAL ANGLE STRAIN ENERGY =    12.4386


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    65   39   63    0     111.793     -0.294      0.024     -0.009      0.506
 C5   N1 #1      N2    63   39   65    0     111.793     -0.294      0.003     -0.002      0.741
 N2   N1 #1      C7    65   39    1    0     120.941      2.892      0.024      0.053      0.300
 C7   N1 #1      N2     1   39   65    0     120.941      2.892      0.013      0.029      0.300
 C5   N1 #1      C7    63   39    1    0     127.260      3.880      0.003      0.016      0.500
 C7   N1 #1      C5     1   39   63    0     127.260      3.880      0.013      0.041      0.313
 N1   N2 #2      C1    39   65   64    0     104.022      2.472      0.024      0.080      0.528
 C1   N2 #2      N1    64   65   39    0     104.022      2.472      0.007      0.026      0.644
 N2   C1 #3      C6    65   64   64    0     112.382     -1.188      0.007     -0.008      0.403
 C6   C1 #3      N2    64   64   65    0     112.382     -1.188     -0.018      0.004      0.079
 N2   C1 #3      H1    65   64    5    0     119.309      0.897      0.007      0.006      0.436
 H1   C1 #3      N2     5   64   65    0     119.309      0.897      0.003      0.000      0.051
 C6   C1 #3      H1    64   64    5    0     128.308      0.903     -0.018     -0.015      0.369
 H1   C1 #3      C6     5   64   64    0     128.308      0.903      0.003      0.001      0.085
 C3   C2 #4      C6     2    3   64    3     113.403      3.319      0.034      0.086      0.300
 C6   C2 #4      C3    64    3    2    3     113.403      3.319      0.014      0.034      0.300
 C3   C2 #4      O1     2    3    7    1     121.912     -0.711      0.034     -0.013      0.214
 O1   C2 #4      C3     7    3    2    1     121.912     -0.711      0.002     -0.003      0.794
 C6   C2 #4      O1    64    3    7    2     124.684      0.551      0.014      0.006      0.300
 O1   C2 #4      C6     7    3   64    2     124.684      0.551      0.002      0.001      0.300
 C2   C3 #5      C4     3    2    2    2     120.067      8.770      0.034      0.085      0.112
 C4   C3 #5      C2     2    2    3    2     120.067      8.770      0.014      0.048      0.155
 C2   C3 #5      H2     3    2    5    1     116.715     -0.576      0.034     -0.013      0.264
 H2   C3 #5      C2     5    2    3    1     116.715     -0.576     -0.002      0.000      0.156
 C4   C3 #5      H2     2    2    5    0     123.216      2.212      0.014      0.016      0.207
 H2   C3 #5      C4     5    2    2    0     123.216      2.212     -0.002     -0.002      0.157
 C3   C4 #6      N3     2    2   40    0     123.924     -2.906      0.014     -0.029      0.289
 N3   C4 #6      C3    40    2    2    0     123.924     -2.906      0.013     -0.037      0.390
 C3   C4 #6      H3     2    2    5    0     121.660      0.656      0.014      0.005      0.207
 H3   C4 #6      C3     5    2    2    0     121.660      0.656      0.003      0.001      0.157
 N3   C4 #6      H3    40    2    5    0     114.416      2.094      0.013      0.032      0.463
 H3   C4 #6      N3     5    2   40    0     114.416      2.094      0.003      0.001      0.070
 C4   N3 #7      C5     2   40   63    0     117.640     -2.807      0.013     -0.028      0.300
 C5   N3 #7      C4    63   40    2    0     117.640     -2.807      0.003     -0.007      0.300
 C4   N3 #7      H4     2   40   28    0     117.170      6.117      0.013      0.069      0.342
 H4   N3 #7      C4    28   40    2    0     117.170      6.117      0.000      0.000      0.156
 C5   N3 #7      H4    63   40   28    0     124.681      8.493      0.003      0.022      0.300
 H4   N3 #7      C5    28   40   63    0     124.681      8.493      0.000      0.000      0.100
 N1   C5 #8      N3    39   63   40    0     129.247      9.986      0.003      0.025      0.300
 N3   C5 #8      N1    40   63   39    0     129.247      9.986      0.003      0.026      0.300
 N1   C5 #8      C6    39   63   64    0     107.108     -0.147      0.003     -0.001      0.422
 C6   C5 #8      N1    64   63   39    0     107.108     -0.147     -0.003      0.000      0.409
 N3   C5 #8      C6    40   63   64    0     123.644     -7.221      0.003     -0.019      0.300
 C6   C5 #8      N3    64   63   40    0     123.644     -7.221     -0.003      0.015      0.300
 C1   C6 #9      C2    64   64    3    1     134.018      5.732     -0.018     -0.076      0.300
 C2   C6 #9      C1     3   64   64    1     134.018      5.732      0.014      0.058      0.300
 C1   C6 #9      C5    64   64   63    0     104.671     -3.568     -0.018      0.005      0.030
 C5   C6 #9      C1    63   64   64    0     104.671     -3.568     -0.003      0.005      0.206
 C2   C6 #9      C5     3   64   63    1     121.305     -3.585      0.014     -0.037      0.300
 C5   C6 #9      C2    63   64    3    1     121.305     -3.585     -0.003      0.007      0.300
 N1   C7 #11     C8    39    1    1    0     115.735      6.565      0.013      0.131      0.595
 C8   C7 #11     N1     1    1   39    0     115.735      6.565      0.010      0.025      0.144
 N1   C7 #11     O3    39    1    6    0     108.097      1.633      0.013      0.016      0.300
 O3   C7 #11     N1     6    1   39    0     108.097      1.633      0.025      0.031      0.300
 N1   C7 #11     H5    39    1    5    0     106.900      0.601      0.013      0.012      0.607
 H5   C7 #11     N1     5    1   39    0     106.900      0.601      0.002      0.000      0.092
 C8   C7 #11     O3     1    1    6    0     106.811     -1.322      0.010     -0.006      0.173
 O3   C7 #11     C8     6    1    1    0     106.811     -1.322      0.025     -0.035      0.417
 C8   C7 #11     H5     1    1    5    0     110.416     -0.133      0.010     -0.001      0.227
 H5   C7 #11     C8     5    1    1    0     110.416     -0.133      0.002      0.000      0.070
 O3   C7 #11     H5     6    1    5    0     108.702      0.125      0.025      0.003      0.436
 H5   C7 #11     O3     5    1    6    0     108.702      0.125      0.002      0.000      0.013
 C7   C8 #12     C9     1    1    1    0     102.780     -6.828      0.010     -0.037      0.206
 C9   C8 #12     C7     1    1    1    0     102.780     -6.828      0.003     -0.010      0.206
 C7   C8 #12     H6     1    1    5    0     109.898     -0.651      0.010     -0.004      0.227
 H6   C8 #12     C7     5    1    1    0     109.898     -0.651      0.005     -0.001      0.070
 C7   C8 #12     H7     1    1    5    0     114.443      3.894      0.010      0.023      0.227
 H7   C8 #12     C7     5    1    1    0     114.443      3.894      0.002      0.001      0.070
 C9   C8 #12     H6     1    1    5    0     109.587     -0.962      0.003     -0.002      0.227
 H6   C8 #12     C9     5    1    1    0     109.587     -0.962      0.005     -0.001      0.070
 C9   C8 #12     H7     1    1    5    0     113.168      2.619      0.003      0.004      0.227
 H7   C8 #12     C9     5    1    1    0     113.168      2.619      0.002      0.001      0.070
 H6   C8 #12     H7     5    1    5    0     106.918     -1.918      0.005     -0.003      0.115
 H7   C8 #12     H6     5    1    5    0     106.918     -1.918      0.002     -0.001      0.115
 C8   C9 #13     C10    1    1    1    0     102.390     -7.218      0.003     -0.011      0.206
 C10  C9 #13     C8     1    1    1    0     102.390     -7.218      0.019     -0.072      0.206
 C8   C9 #13     O2     1    1    6    0     110.071      1.938      0.003      0.002      0.173
 O2   C9 #13     C8     6    1    1    0     110.071      1.938      0.003      0.006      0.417
 C8   C9 #13     H8     1    1    5    0     111.092      0.543      0.003      0.001      0.227
 H8   C9 #13     C8     5    1    1    0     111.092      0.543      0.002      0.000      0.070
 C10  C9 #13     O2     1    1    6    0     112.480      4.347      0.019      0.036      0.173
 O2   C9 #13     C10    6    1    1    0     112.480      4.347      0.003      0.014      0.417
 C10  C9 #13     H8     1    1    5    0     112.412      1.863      0.019      0.020      0.227
 H8   C9 #13     C10    5    1    1    0     112.412      1.863      0.002      0.001      0.070
 O2   C9 #13     H8     6    1    5    0     108.331     -0.246      0.003     -0.001      0.436
 H8   C9 #13     O2     5    1    6    0     108.331     -0.246      0.002      0.000      0.013
 C9   C10 #14    C11    1    1    1    0     112.534      2.926      0.019      0.029      0.206
 C11  C10 #14    C9     1    1    1    0     112.534      2.926      0.020      0.030      0.206
 C9   C10 #14    O3     1    1    6    0     108.036     -0.097      0.019     -0.001      0.173
 O3   C10 #14    C9     6    1    1    0     108.036     -0.097      0.030     -0.003      0.417
 C9   C10 #14    H9     1    1    5    0     111.463      0.914      0.019      0.010      0.227
 H9   C10 #14    C9     5    1    1    0     111.463      0.914      0.004      0.001      0.070
 C11  C10 #14    O3     1    1    6    0     108.634      0.501      0.020      0.004      0.173
 O3   C10 #14    C11    6    1    1    0     108.634      0.501      0.030      0.016      0.417
 C11  C10 #14    H9     1    1    5    0     109.370     -1.179      0.020     -0.013      0.227
 H9   C10 #14    C11    5    1    1    0     109.370     -1.179      0.004     -0.001      0.070
 O3   C10 #14    H9     6    1    5    0     106.581     -1.996      0.030     -0.065      0.436
 H9   C10 #14    O3     5    1    6    0     106.581     -1.996      0.004      0.000      0.013
 C10  C11 #15    O4     1    1    6    0     109.667      1.534      0.020      0.013      0.173
 O4   C11 #15    C10    6    1    1    0     109.667      1.534      0.010      0.015      0.417
 C10  C11 #15    H10    1    1    5    0     111.385      0.836      0.020      0.010      0.227
 H10  C11 #15    C10    5    1    1    0     111.385      0.836      0.002      0.000      0.070
 C10  C11 #15    H11    1    1    5    0     111.226      0.677      0.020      0.008      0.227
 H11  C11 #15    C10    5    1    1    0     111.226      0.677      0.001      0.000      0.070
 O4   C11 #15    H10    6    1    5    0     107.330     -1.247      0.010     -0.013      0.436
 H10  C11 #15    O4     5    1    6    0     107.330     -1.247      0.002      0.000      0.013
 O4   C11 #15    H11    6    1    5    0     108.125     -0.452      0.010     -0.005      0.436
 H11  C11 #15    O4     5    1    6    0     108.125     -0.452      0.001      0.000      0.013
 H10  C11 #15    H11    5    1    5    0     108.974      0.138      0.002      0.000      0.115
 H11  C11 #15    H10    5    1    5    0     108.974      0.138      0.001      0.000      0.115
 C9   O2 #16     H12    1    6   21    0     107.908      1.405      0.003      0.003      0.256
 H12  O2 #16     C9    21    6    1    0     107.908      1.405      0.002      0.001      0.143
 C7   O3 #17     C10    1    6    1    0     107.863      0.937      0.025      0.018      0.309
 C10  O3 #17     C7     1    6    1    0     107.863      0.937      0.030      0.022      0.309
 C11  O4 #18     H13    1    6   21    0     105.686     -0.817      0.010     -0.005      0.256
 H13  O4 #18     C11   21    6    1    0     105.686     -0.817      0.004     -0.001      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7255


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C5   C7 #11        65 39 63  1         0.713       0.000      0.020
 N2   N1   C7   C5 #8         65 39  1 63        -0.772       0.000      0.020
 C5   N1   C7   N2 #2         63 39  1 65         0.832       0.000      0.020
 N2   C1   C6   H1 #19        65 64 64  5        -0.366       0.000      0.052
 N2   C1   H1   C6 #9         65 64  5 64         0.388       0.000      0.052
 C6   C1   H1   N2 #2         64 64  5 65        -0.431       0.000      0.052
 C3   C2   C6   O1 #10         2  3 64  7         0.221       0.000      0.130
 C3   C2   O1   C6 #9          2  3  7 64        -0.239       0.000      0.130
 C6   C2   O1   C3 #5         64  3  7  2         0.247       0.000      0.130
 C2   C3   C4   H2 #20         3  2  2  5        -0.462       0.000      0.012
 C2   C3   H2   C4 #6          3  2  5  2         0.447       0.000      0.012
 C4   C3   H2   C2 #4          2  2  5  3        -0.477       0.000      0.012
 C3   C4   N3   H3 #21         2  2 40  5        -0.078       0.000      0.012
 C3   C4   H3   N3 #7          2  2  5 40         0.076       0.000      0.012
 N3   C4   H3   C3 #5         40  2  5  2        -0.071       0.000      0.012
 C4   N3   C5   H4 #22         2 40 63 28        -6.929      -0.005     -0.005
 C4   N3   H4   C5 #8          2 40 28 63         6.899      -0.005     -0.005
 C5   N3   H4   C4 #6         63 40 28  2        -7.467      -0.006     -0.005
 N1   C5   N3   C6 #9         39 63 40 64        -0.268       0.000      0.050
 N1   C5   C6   N3 #7         39 63 64 40         0.217       0.000      0.050
 N3   C5   C6   N1 #1         40 63 64 39        -0.250       0.000      0.050
 C1   C6   C2   C5 #8         64 64  3 63         0.817       0.001      0.040
 C1   C6   C5   C2 #4         64 64 63  3        -0.607       0.000      0.040
 C2   C6   C5   C1 #3          3 64 63 64         0.688       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0131


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C6       39  65  64  64     0       0.959     0.002   0.000   7.000   0.000
 N1   N2 #2      C1 #3      H1       39  65  64   5     0    -179.461     0.001   0.000   7.000   0.000
 N1   C5 #8      N3 #7      C4       39  63  40   2     0     178.941     0.001   0.000   3.600   0.000
 N1   C5 #8      N3 #7      H4       39  63  40  28     0       7.377     0.059   0.000   3.600   0.000
 N1   C5 #8      C6 #9      C1       39  63  64  64     0      -0.895     0.002   0.000   7.000   0.000
 N1   C5 #8      C6 #9      C2       39  63  64   3     0     179.815     0.000   0.000   7.000   0.000
 N1   C7 #11     C8 #12     C9       39   1   1   1     0      87.918     0.134   0.000   0.000   0.300
 N1   C7 #11     C8 #12     H6       39   1   1   5     0    -155.488     0.100   0.000   0.000   0.278
 N1   C7 #11     C8 #12     H7       39   1   1   5     0     -35.191     0.102   0.000   0.000   0.278
 N1   C7 #11     O3 #17     C10      39   1   6   1     0    -107.584     0.180   0.000   0.000   0.200
 N2   N1 #1      C5 #8      N3       65  39  63  40     0    -178.142     0.004   0.000   4.000   0.000
 N2   N1 #1      C5 #8      C6       65  39  63  64     0       1.577     0.003   0.000   4.000   0.000
 N2   N1 #1      C7 #11     C8       65  39   1   1     0     -28.794     0.000   0.000   0.000   0.000
 N2   N1 #1      C7 #11     O3       65  39   1   6     0      90.895     0.000   0.000   0.000   0.000
 N2   N1 #1      C7 #11     H5       65  39   1   5     0    -152.243     0.000   0.000   0.000   0.000
 N2   C1 #3      C6 #9      C2       65  64  64   3     0     179.108     0.002   0.000   7.000   0.000
 N2   C1 #3      C6 #9      C5       65  64  64  63     0      -0.048     0.000   0.000   7.000   0.000
 C1   N2 #2      N1 #1      C5       64  65  39  63     0      -1.553     0.003   0.000   4.000   0.000
 C1   N2 #2      N1 #1      C7       64  65  39   1     0     179.278     0.001   0.000   4.000   0.000
 C1   C6 #9      C2 #4      C3       64  64   3   2     1    -178.022     0.003   0.000   2.500   0.000
 C1   C6 #9      C2 #4      O1       64  64   3   7     1       1.710     0.002   0.000   2.500   0.000
 C1   C6 #9      C5 #8      N3       64  64  63  40     0     178.844     0.003   0.000   7.000   0.000
 C2   C3 #5      C4 #6      N3        3   2   2  40     0      -0.671     0.002   0.000  12.000   0.000
 C2   C3 #5      C4 #6      H3        3   2   2   5     0     179.237     0.002   0.000  12.000   0.000
 C2   C6 #9      C1 #3      H1        3  64  64   5     0      -0.426     0.000   0.000   7.000   0.000
 C2   C6 #9      C5 #8      N3        3  64  63  40     0      -0.446     0.000   0.000   7.000   0.000
 C3   C2 #4      C6 #9      C5        2   3  64  63     1       1.022     0.001   0.000   2.500   0.000
 C3   C4 #6      N3 #7      C5        2   2  40  63     0       1.309     0.002   0.000   3.700   0.000
 C3   C4 #6      N3 #7      H4        2   2  40  28     0     173.515     0.033   0.000   3.756  -0.530
 C4   C3 #5      C2 #4      C6        2   2   3  64     1      -0.490     0.000   0.000   2.500   0.000
 C4   C3 #5      C2 #4      O1        2   2   3   7     1     179.770     0.000   0.362   1.978   0.000
 C4   N3 #7      C5 #8      C6        2  40  63  64     0      -0.737     0.001   0.000   3.600   0.000
 N3   C4 #6      C3 #5      H2       40   2   2   5     0     179.880     0.000   0.000  12.000   0.000
 N3   C5 #8      N1 #1      C7       40  63  39   1     0       0.961     0.001   0.000   4.000   0.000
 C5   N1 #1      C7 #11     C8       63  39   1   1     0     152.176    -0.042   0.000  -0.080  -0.056
 C5   N1 #1      C7 #11     O3       63  39   1   6     0     -88.135     0.000   0.000   0.000   0.000
 C5   N1 #1      C7 #11     H5       63  39   1   5     0      28.728    -0.060   0.000   0.000  -0.113
 C5   N3 #7      C4 #6      H3       63  40   2   5     0    -178.606     0.002   0.000   3.700   0.000
 C5   C6 #9      C1 #3      H1       63  64  64   5     0    -179.582     0.000   0.000   7.000   0.000
 C5   C6 #9      C2 #4      O1       63  64   3   7     1    -179.247     0.000   0.000   2.500   0.000
 C6   C2 #4      C3 #5      H2       64   3   2   5     1     178.993     0.001   0.000   2.500   0.000
 C6   C5 #8      N1 #1      C7       64  63  39   1     0    -179.319     0.001   0.000   4.000   0.000
 C6   C5 #8      N3 #7      H4       64  63  40  28     0    -172.301     0.065   0.000   3.600   0.000
 O1   C2 #4      C3 #5      H2        7   3   2   5     1      -0.746     0.000   0.000   2.046   0.000
 C7   C8 #12     C9 #13     C10       1   1   1   1     5      33.475     0.427   0.144  -0.547   1.126
 C7   C8 #12     C9 #13     O2        1   1   1   6     0     153.281     0.516  -0.688   1.757   0.477
 C7   C8 #12     C9 #13     H8        1   1   1   5     0     -86.731    -0.181   0.639  -0.630   0.264
 C7   O3 #17     C10 #14    C9        1   6   1   1     5       4.337    -0.587   0.000   0.243  -0.596
 C7   O3 #17     C10 #14    C11       1   6   1   1     0     126.690     1.080  -0.681   0.755   0.755
 C7   O3 #17     C10 #14    H9        1   6   1   5     0    -115.561     0.984   0.571   0.319   0.570
 C8   C7 #11     O3 #17     C10       1   1   6   1     5      17.581    -0.456   0.000   0.243  -0.596
 C8   C9 #13     C10 #14    C11       1   1   1   1     0    -144.149     0.459   0.103   0.681   0.332
 C8   C9 #13     C10 #14    O3        1   1   1   6     5     -24.222     0.035   0.000   0.000   0.054
 C8   C9 #13     C10 #14    H9        1   1   1   5     0      92.554    -0.174   0.639  -0.630   0.264
 C8   C9 #13     O2 #16     H12       1   1   6  21     0     172.672     0.013   0.000   0.270   0.237
 C9   C8 #12     C7 #11     O3        1   1   1   6     5     -32.471     0.024   0.000   0.000   0.054
 C9   C8 #12     C7 #11     H5        1   1   1   5     0    -150.497     0.017   0.639  -0.630   0.264
 C9   C10 #14    C11 #15    O4        1   1   1   6     0    -178.037     0.003  -0.688   1.757   0.477
 C9   C10 #14    C11 #15    H10       1   1   1   5     0      63.298    -0.038   0.639  -0.630   0.264
 C9   C10 #14    C11 #15    H11       1   1   1   5     0     -58.484     0.029   0.639  -0.630   0.264
 C10  C9 #13     C8 #12     H6        1   1   1   5     0     -83.342    -0.178   0.639  -0.630   0.264
 C10  C9 #13     C8 #12     H7        1   1   1   5     0     157.433     0.014   0.639  -0.630   0.264
 C10  C9 #13     O2 #16     H12       1   1   6  21     0     -73.848     0.279   0.000   0.270   0.237
 C10  C11 #15    O4 #18     H13       1   1   6  21     0     -51.073     0.176   0.000   0.270   0.237
 C10  O3 #17     C7 #11     H5        1   6   1   5     0     136.725     0.695   0.571   0.319   0.570
 C11  C10 #14    C9 #13     O2        1   1   1   6     0      97.740     1.760  -0.688   1.757   0.477
 C11  C10 #14    C9 #13     H8        1   1   1   5     0     -24.865     0.665   0.639  -0.630   0.264
 O2   C9 #13     C8 #12     H6        6   1   1   5     0      36.465    -0.118  -0.654   1.072   0.279
 O2   C9 #13     C8 #12     H7        6   1   1   5     0     -82.761     0.775  -0.654   1.072   0.279
 O2   C9 #13     C10 #14    O3        6   1   1   6     0    -142.333     1.232   0.408   1.397   0.961
 O2   C9 #13     C10 #14    H9        6   1   1   5     0     -25.557    -0.251  -0.654   1.072   0.279
 O3   C7 #11     C8 #12     H6        6   1   1   5     0      84.123     0.798  -0.654   1.072   0.279
 O3   C7 #11     C8 #12     H7        6   1   1   5     0    -155.580     0.253  -0.654   1.072   0.279
 O3   C10 #14    C9 #13     H8        6   1   1   5     0      95.062     0.942  -0.654   1.072   0.279
 O3   C10 #14    C11 #15    O4        6   1   1   6     0      62.382     1.399   0.408   1.397   0.961
 O3   C10 #14    C11 #15    H10       6   1   1   5     0     -56.283     0.236  -0.654   1.072   0.279
 O3   C10 #14    C11 #15    H11       6   1   1   5     0    -178.065     0.002  -0.654   1.072   0.279
 O4   C11 #15    C10 #14    H9        6   1   1   5     0     -53.580     0.181  -0.654   1.072   0.279
 H2   C3 #5      C4 #6      H3        5   2   2   5     0      -0.211     0.000   0.000  12.000   0.000
 H3   C4 #6      N3 #7      H4        5   2  40  28     0      -6.399     0.402   0.073   3.698   0.291
 H5   C7 #11     C8 #12     H6        5   1   1   5     0     -33.903    -0.046   0.284  -1.386   0.314
 H5   C7 #11     C8 #12     H7        5   1   1   5     0      86.394    -1.102   0.284  -1.386   0.314
 H6   C8 #12     C9 #13     H8        5   1   1   5     0     156.452    -0.104   0.284  -1.386   0.314
 H7   C8 #12     C9 #13     H8        5   1   1   5     0      37.227    -0.153   0.284  -1.386   0.314
 H8   C9 #13     C10 #14    H9        5   1   1   5     0    -148.161    -0.192   0.284  -1.386   0.314
 H8   C9 #13     O2 #16     H12       5   1   6  21     0      51.026     0.337   0.596  -0.276   0.346
 H9   C10 #14    C11 #15    H10       5   1   1   5     0    -172.245    -0.011   0.284  -1.386   0.314
 H9   C10 #14    C11 #15    H11       5   1   1   5     0      65.973    -0.949   0.284  -1.386   0.314
 H10  C11 #15    O4 #18     H13       5   1   6  21     0      70.070     0.179   0.596  -0.276   0.346
 H11  C11 #15    O4 #18     H13       5   1   6  21     0    -172.509     0.011   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     9.9912


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    74.815    18.130    48.047   -29.917    54.940     1.745

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       3.584   -0.017    0.262   -0.279   13.808  3.984  0.070 
 C2 #4      N2 #2       3.700   -0.056    0.153   -0.209  -30.115  3.938  0.070 
 C3 #5      N1 #1       4.117   -0.069    0.064   -0.133   -3.393  4.095  0.069 
 C3 #5      N2 #2       4.662   -0.043    0.011   -0.054    6.754  4.055  0.068 
 C3 #5      C1 #3       3.844   -0.038    0.201   -0.239   -1.204  4.193  0.068 
 C4 #6      N1 #1       3.659   -0.007    0.280   -0.287   -1.054  4.095  0.069 
 C4 #6      N2 #2       4.562   -0.048    0.015   -0.063    2.545  4.055  0.068 
 C4 #6      C1 #3       4.114   -0.067    0.086   -0.154   -0.553  4.193  0.068 
 N3 #7      N2 #2       3.576   -0.043    0.207   -0.250   28.348  3.890  0.072 
 N3 #7      C1 #3       3.505    0.058    0.408   -0.350   -5.678  4.055  0.068 
 N3 #7      C2 #4       2.876    1.521    2.586   -1.065  -31.897  3.938  0.070 
 C5 #8      C3 #5       2.763    4.419    6.410   -1.991    0.812  4.193  0.068 
 C6 #9      C4 #6       2.756    4.531    6.556   -2.025    0.382  4.193  0.068 
 O1 #10     C1 #3       3.114    0.400    0.938   -0.538   -6.227  3.916  0.061 
 O1 #10     C4 #6       3.583   -0.032    0.185   -0.217    1.954  3.916  0.061 
 O1 #10     N3 #7       4.100   -0.054    0.020   -0.074   26.639  3.717  0.070 
 O1 #10     C5 #8       3.593   -0.034    0.179   -0.213    2.634  3.916  0.061 
 C7 #11     C1 #3       3.530    0.052    0.391   -0.339    5.172  4.075  0.067 
 C7 #11     C4 #6       4.477   -0.052    0.020   -0.072   -1.964  4.075  0.067 
 C7 #11     N3 #7       3.107    0.473    1.097   -0.624  -24.672  3.914  0.070 
 C7 #11     C6 #9       3.629   -0.002    0.281   -0.283   -3.118  4.075  0.067 
 C8 #12     N2 #2       2.895    1.302    2.286   -0.984    0.000  3.914  0.070 
 C8 #12     C1 #3       4.173   -0.065    0.049   -0.114    0.000  4.075  0.067 
 C8 #12     N3 #7       4.516   -0.044    0.011   -0.055    0.000  3.914  0.070 
 C8 #12     C5 #8       3.790   -0.048    0.166   -0.214    0.000  4.075  0.067 
 C8 #12     C6 #9       4.654   -0.044    0.012   -0.056    0.000  4.075  0.067 
 C9 #13     N1 #1       3.152    0.455    1.070   -0.616    6.838  3.961  0.070 
 C9 #13     N2 #2       3.126    0.427    1.028   -0.601  -20.691  3.914  0.070 
 C9 #13     C1 #3       4.458   -0.053    0.021   -0.074    2.863  4.075  0.067 
 C9 #13     C5 #8       4.497   -0.051    0.018   -0.070   -1.382  4.075  0.067 
 C10 #14    N1 #1       3.233    0.288    0.811   -0.523    6.670  3.961  0.070 
 C10 #14    N2 #2       3.567   -0.033    0.224   -0.256  -18.171  3.914  0.070 
 C10 #14    C5 #8       4.371   -0.057    0.027   -0.084   -1.422  4.075  0.067 
 C11 #15    N1 #1       3.872   -0.069    0.093   -0.162    7.445  3.961  0.070 
 C11 #15    N2 #2       3.882   -0.070    0.078   -0.147  -16.715  3.914  0.070 
 C11 #15    C7 #11      3.467    0.018    0.329   -0.311   10.621  3.938  0.068 
 C11 #15    C8 #12      3.672   -0.051    0.163   -0.214    0.000  3.938  0.068 
 O2 #16     C7 #11      3.599   -0.062    0.122   -0.184  -24.856  3.771  0.068 
 O2 #16     C11 #15     3.357   -0.002    0.288   -0.290  -13.918  3.771  0.068 
 O3 #17     N2 #2       3.178    0.114    0.526   -0.412   30.539  3.742  0.071 
 O3 #17     C1 #3       4.208   -0.054    0.026   -0.081   -6.062  3.936  0.063 
 O3 #17     N3 #7       3.639   -0.069    0.101   -0.171   29.438  3.742  0.071 
 O3 #17     C5 #8       3.232    0.228    0.679   -0.451    2.873  3.936  0.063 
 O3 #17     C6 #9       4.295   -0.051    0.020   -0.071    3.681  3.936  0.063 
 O3 #17     O2 #16      3.581   -0.076    0.070   -0.146   26.117  3.558  0.076 
 O4 #18     C7 #11      4.192   -0.051    0.017   -0.068  -28.514  3.771  0.068 
 O4 #18     C9 #13      3.783   -0.068    0.065   -0.133  -12.370  3.771  0.068 
 O4 #18     O3 #17      2.843    0.462    1.115   -0.654   32.777  3.558  0.076 
 H1 #19     N1 #1       3.160    0.018    0.159   -0.141    3.654  3.633  0.028 
 H1 #19     C2 #4       3.081    0.046    0.206   -0.160    7.654  3.633  0.027 
 H1 #19     C5 #8       3.256    0.027    0.160   -0.133   -0.764  3.793  0.025 
 H1 #19     O1 #10      3.158   -0.034    0.058   -0.093   -8.850  3.280  0.036 
 H2 #20     N3 #7       3.400   -0.027    0.054   -0.081   -6.323  3.563  0.030 
 H2 #20     C5 #8       3.844   -0.024    0.021   -0.045   -0.865  3.793  0.025 
 H2 #20     C6 #9       3.437   -0.009    0.084   -0.093   -0.921  3.793  0.025 
 H2 #20     O1 #10      2.637    0.198    0.496   -0.298   -7.926  3.280  0.036 
 H3 #21     C2 #4       3.475   -0.025    0.048   -0.073    6.799  3.633  0.027 
 H3 #21     C5 #8       3.290    0.018    0.142   -0.124   -0.756  3.793  0.025 
 H3 #21     C6 #9       3.839   -0.024    0.021   -0.045   -1.102  3.793  0.025 
 H3 #21     H2 #20      2.509    0.040    0.169   -0.129    2.189  2.970  0.022 
 H4 #22     N1 #1       2.807    0.051    0.246   -0.194   10.948  3.299  0.034 
 H4 #22     C3 #5       3.292   -0.030    0.048   -0.078   -4.042  3.403  0.031 
 H4 #22     C6 #9       3.340   -0.031    0.040   -0.071   -2.527  3.403  0.031 
 H4 #22     C7 #11      2.959   -0.011    0.118   -0.128   23.640  3.276  0.033 
 H4 #22     H3 #21      2.301    0.071    0.220   -0.149    6.357  2.792  0.021 
 H5 #23     N2 #2       3.282   -0.018    0.083   -0.102    0.000  3.563  0.030 
 H5 #23     N3 #7       2.777    0.269    0.568   -0.299    0.000  3.563  0.030 
 H5 #23     C5 #8       2.658    0.858    1.346   -0.488    0.000  3.793  0.025 
 H5 #23     C6 #9       3.937   -0.023    0.015   -0.039    0.000  3.793  0.025 
 H5 #23     C9 #13      3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H5 #23     C10 #14     3.173    0.006    0.134   -0.128    0.000  3.599  0.028 
 H5 #23     H4 #22      2.380    0.030    0.150   -0.119    0.000  2.792  0.021 
 H6 #24     N1 #1       3.411   -0.023    0.063   -0.086    0.000  3.633  0.028 
 H6 #24     C10 #14     2.794    0.270    0.560   -0.290    0.000  3.599  0.028 
 H6 #24     O2 #16      2.496    0.542    0.994   -0.452    0.000  3.325  0.035 
 H6 #24     O3 #17      2.831    0.052    0.253   -0.201    0.000  3.325  0.035 
 H6 #24     H5 #23      2.352    0.152    0.348   -0.196    0.000  2.970  0.022 
 H7 #25     N1 #1       2.714    0.467    0.842   -0.375    0.000  3.633  0.028 
 H7 #25     N2 #2       2.779    0.267    0.565   -0.298    0.000  3.563  0.030 
 H7 #25     C1 #3       3.957   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #25     C5 #8       3.920   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H7 #25     C10 #14     3.340   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H7 #25     O2 #16      2.891    0.023    0.198   -0.176    0.000  3.325  0.035 
 H7 #25     O3 #17      3.334   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H7 #25     H5 #23      2.731   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H8 #26     N1 #1       3.121    0.031    0.184   -0.153    0.000  3.633  0.028 
 H8 #26     N2 #2       2.628    0.572    0.998   -0.426    0.000  3.563  0.030 
 H8 #26     C1 #3       3.888   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H8 #26     C7 #11      2.843    0.206    0.465   -0.259    0.000  3.599  0.028 
 H8 #26     C11 #15     2.613    0.657    1.102   -0.445    0.000  3.599  0.028 
 H8 #26     O3 #17      2.982   -0.007    0.137   -0.144    0.000  3.325  0.035 
 H8 #26     H6 #24      3.036   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H8 #26     H7 #25      2.424    0.089    0.251   -0.162    0.000  2.970  0.022 
 H9 #27     C7 #11      3.015    0.065    0.242   -0.177    0.000  3.599  0.028 
 H9 #27     C8 #12      2.903    0.144    0.371   -0.227    0.000  3.599  0.028 
 H9 #27     O2 #16      2.541    0.425    0.828   -0.403    0.000  3.325  0.035 
 H9 #27     O4 #18      2.618    0.273    0.606   -0.333    0.000  3.325  0.035 
 H9 #27     H6 #24      2.922   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H9 #27     H8 #26      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #28    N1 #1       3.426   -0.024    0.059   -0.083    0.000  3.633  0.028 
 H10 #28    N2 #2       3.201   -0.006    0.113   -0.120    0.000  3.563  0.030 
 H10 #28    C1 #3       4.018   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H10 #28    C7 #11      3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H10 #28    C8 #12      3.825   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H10 #28    C9 #13      2.837    0.213    0.476   -0.263    0.000  3.599  0.028 
 H10 #28    O3 #17      2.661    0.208    0.508   -0.300    0.000  3.325  0.035 
 H10 #28    H8 #26      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H10 #28    H9 #27      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H11 #29    C9 #13      2.797    0.266    0.554   -0.288    0.000  3.599  0.028 
 H11 #29    O2 #16      3.195   -0.033    0.059   -0.092    0.000  3.325  0.035 
 H11 #29    O3 #17      3.378   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H11 #29    H8 #26      2.757   -0.015    0.055   -0.070    0.000  2.970  0.022 
 H11 #29    H9 #27      2.546    0.025    0.143   -0.117    0.000  2.970  0.022 
 H12 #30    C8 #12      3.239   -0.033    0.038   -0.071    0.000  3.276  0.033 
 H12 #30    C10 #14     2.726    0.090    0.308   -0.218   10.047  3.276  0.033 
 H12 #30    C11 #15     3.194   -0.032    0.046   -0.078   11.466  3.276  0.033 
 H12 #30    H8 #26      2.234    0.125    0.305   -0.180    0.000  2.792  0.021 
 H12 #30    H9 #27      2.806   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H12 #30    H11 #29     2.724   -0.021    0.029   -0.050    0.000  2.792  0.021 
 H13 #31    C10 #14     2.474    0.470    0.878   -0.408   11.053  3.276  0.033 
 H13 #31    O3 #17      2.363   -0.017    0.033   -0.050  -30.824  2.469  0.019 
 H13 #31    H9 #27      2.731   -0.021    0.028   -0.049    0.000  2.792  0.021 
 H13 #31    H10 #28     2.319    0.060    0.202   -0.141    0.000  2.792  0.021 
 H13 #31    H11 #29     2.834   -0.021    0.017   -0.038    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAVDOI

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S          24
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    C1 #3         1    O2 #4         6
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9         1    C7 #10        1    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5    H9 #19        5    H10 #20       5
 H11 #21       5    H12 #22       5    H13 #23       5    O2G #24       6
 C2G #25       1    H3G #26       5    C3G #27       1    H2G #28       5
 C5G #29       1    C6G #30       1    C7G #31       1    H11G #32      5
 H12G #33      5    H13G #34      5    H8G #35       5    H9G #36       5
 H10G #37      5    H5G #38       5    H6G #39       5    H7G #40       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    C1 #3       CR     O2 #4       OS=O
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CR     C7 #10      CR     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC     H9 #19      HC     H10 #20     HC  
 H11 #21     HC     H12 #22     HC     H13 #23     HC     O2G #24     OS=O
 C2G #25     CR     H3G #26     HC     C3G #27     CR     H2G #28     HC  
 C5G #29     CR     C6G #30     CR     C7G #31     CR     H11G #32    HC  
 H12G #33    HC     H13G #34    HC     H8G #35     HC     H9G #36     HC  
 H10G #37    HC     H5G #38     HC     H6G #39     HC     H7G #40     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.604    O1 #2     -0.500    C1 #3      0.000    O2 #4     -0.332
 C2 #5      0.280    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H9 #19     0.000    H10 #20    0.000
 H11 #21    0.000    H12 #22    0.000    H13 #23    0.000    O2G #24   -0.332
 C2G #25    0.280    H3G #26    0.000    C3G #27    0.000    H2G #28    0.000
 C5G #29    0.000    C6G #30    0.000    C7G #31    0.000    H11G #32   0.000
 H12G #33   0.000    H13G #34   0.000    H8G #35    0.000    H9G #36    0.000
 H10G #37   0.000    H5G #38    0.000    H6G #39    0.000    H7G #40    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    C1 #3      0.000    O2 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H9 #19     0.000    H10 #20    0.000
 H11 #21    0.000    H12 #22    0.000    H13 #23    0.000    O2G #24    0.000
 C2G #25    0.000    H3G #26    0.000    C3G #27    0.000    H2G #28    0.000
 C5G #29    0.000    C6G #30    0.000    C7G #31    0.000    H11G #32   0.000
 H12G #33   0.000    H13G #34   0.000    H8G #35    0.000    H9G #36    0.000
 H10G #37   0.000    H5G #38    0.000    H6G #39    0.000    H7G #40    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.57240
 
 Bond Stretching          6.30795
 Angle Bending            9.93983
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.91329
 Bond Torsion
     Rotatable Bonds      5.47318
     Ring Bonds           7.28110
     Total Torsion       12.75428
 Nonbonded
     vdW Repulsion       82.85476
     vdW Attraction     -51.08405
     Net vdW             31.77071
 Electrostatic          -39.11365
 
     RMS gradient =  2.43E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         17    7     0      1.499    1.500   -0.001     0.000     8.770
 S1 #1      O2 #4         17    6     0      1.611    1.608    0.003     0.003     5.779
 S1 #1      O2G #24       17    6     0      1.611    1.608    0.003     0.003     5.779
 C1 #3      C2 #5          1    1     0      1.561    1.508    0.053     0.786     4.258
 C1 #3      C4 #7          1    1     0      1.527    1.508    0.019     0.106     4.258
 C1 #3      H1 #11         1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #3      C2G #25        1    1     0      1.561    1.508    0.053     0.786     4.258
 O2 #4      C2 #5          6    1     0      1.434    1.418    0.016     0.091     5.047
 C2 #5      C3 #6          1    1     0      1.570    1.508    0.062     1.038     4.258
 C2 #5      H2 #12         1    5     0      1.101    1.093    0.008     0.022     4.766
 C3 #6      C5 #8          1    1     0      1.552    1.508    0.044     0.542     4.258
 C3 #6      C6 #9          1    1     0      1.542    1.508    0.034     0.340     4.258
 C3 #6      C7 #10         1    1     0      1.537    1.508    0.029     0.249     4.258
 C4 #7      H3 #13         1    5     0      1.090    1.093   -0.003     0.002     4.766
 C4 #7      H4 #14         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #7      H3G #26        1    5     0      1.090    1.093   -0.003     0.002     4.766
 C5 #8      H11 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #8      H12 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #8      H13 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #9      H8 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #9      H9 #19         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C6 #9      H10 #20        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #10     H5 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H6 #16         1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #10     H7 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 O2G #24    C2G #25        6    1     0      1.434    1.418    0.016     0.091     5.047
 C2G #25    C3G #27        1    1     0      1.570    1.508    0.062     1.038     4.258
 C2G #25    H2G #28        1    5     0      1.101    1.093    0.008     0.022     4.766
 C3G #27    C5G #29        1    1     0      1.552    1.508    0.044     0.542     4.258
 C3G #27    C6G #30        1    1     0      1.542    1.508    0.034     0.340     4.258
 C3G #27    C7G #31        1    1     0      1.537    1.508    0.029     0.249     4.258
 C5G #29    H11G #32       1    5     0      1.096    1.093    0.003     0.003     4.766
 C5G #29    H12G #33       1    5     0      1.096    1.093    0.003     0.003     4.766
 C5G #29    H13G #34       1    5     0      1.096    1.093    0.003     0.004     4.766
 C6G #30    H8G #35        1    5     0      1.097    1.093    0.004     0.005     4.766
 C6G #30    H9G #36        1    5     0      1.090    1.093   -0.003     0.004     4.766
 C6G #30    H10G #37       1    5     0      1.095    1.093    0.002     0.002     4.766
 C7G #31    H5G #38        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7G #31    H6G #39        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7G #31    H7G #40        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     6.3079


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     7   17    6    0     107.644    107.431      0.213      0.002      1.850
 O1   S1 #1      O2G    7   17    6    0     107.644    107.431      0.213      0.002      1.850
 O2   S1 #1      O2G    6   17    6    0      98.143     97.766      0.377      0.007      2.164
 C2   C1 #3      C4     1    1    1    0     113.056    109.608      3.448      0.216      0.851
 C2   C1 #3      H1     1    1    5    0     108.170    110.549     -2.379      0.080      0.636
 C2   C1 #3      C2G    1    1    1    0     106.082    109.608     -3.526      0.238      0.851
 C4   C1 #3      H1     1    1    5    0     108.113    110.549     -2.436      0.084      0.636
 C4   C1 #3      C2G    1    1    1    0     113.056    109.608      3.448      0.216      0.851
 H1   C1 #3      C2G    5    1    1    0     108.170    110.549     -2.379      0.080      0.636
 S1   O2 #4      C2    17    6    1    0     116.084    111.951      4.133      0.543      1.493
 C1   C2 #5      O2     1    1    6    0     109.471    108.133      1.338      0.039      0.992
 C1   C2 #5      C3     1    1    1    0     119.427    109.608      9.819      1.675      0.851
 C1   C2 #5      H2     1    1    5    0     105.788    110.549     -4.761      0.327      0.636
 O2   C2 #5      C3     6    1    1    0     108.504    108.133      0.371      0.003      0.992
 O2   C2 #5      H2     6    1    5    0     108.387    108.577     -0.190      0.001      0.781
 C3   C2 #5      H2     1    1    5    0     104.704    110.549     -5.845      0.496      0.636
 C2   C3 #6      C5     1    1    1    0     107.498    109.608     -2.110      0.084      0.851
 C2   C3 #6      C6     1    1    1    0     114.013    109.608      4.405      0.351      0.851
 C2   C3 #6      C7     1    1    1    0     111.639    109.608      2.031      0.076      0.851
 C5   C3 #6      C6     1    1    1    0     105.944    109.608     -3.664      0.257      0.851
 C5   C3 #6      C7     1    1    1    0     107.581    109.608     -2.027      0.078      0.851
 C6   C3 #6      C7     1    1    1    0     109.783    109.608      0.175      0.001      0.851
 C1   C4 #7      H3     1    1    5    0     111.337    110.549      0.788      0.009      0.636
 C1   C4 #7      H4     1    1    5    0     112.380    110.549      1.831      0.046      0.636
 C1   C4 #7      H3G    1    1    5    0     111.336    110.549      0.787      0.009      0.636
 H3   C4 #7      H4     5    1    5    0     108.651    108.836     -0.185      0.000      0.516
 H3   C4 #7      H3G    5    1    5    0     104.113    108.836     -4.723      0.261      0.516
 H4   C4 #7      H3G    5    1    5    0     108.652    108.836     -0.184      0.000      0.516
 C3   C5 #8      H11    1    1    5    0     111.255    110.549      0.706      0.007      0.636
 C3   C5 #8      H12    1    1    5    0     111.386    110.549      0.837      0.010      0.636
 C3   C5 #8      H13    1    1    5    0     111.305    110.549      0.756      0.008      0.636
 H11  C5 #8      H12    5    1    5    0     107.791    108.836     -1.045      0.012      0.516
 H11  C5 #8      H13    5    1    5    0     107.308    108.836     -1.528      0.027      0.516
 H12  C5 #8      H13    5    1    5    0     107.597    108.836     -1.239      0.018      0.516
 C3   C6 #9      H8     1    1    5    0     110.640    110.549      0.091      0.000      0.636
 C3   C6 #9      H9     1    1    5    0     113.095    110.549      2.546      0.089      0.636
 C3   C6 #9      H10    1    1    5    0     111.756    110.549      1.207      0.020      0.636
 H8   C6 #9      H9     5    1    5    0     106.386    108.836     -2.450      0.069      0.516
 H8   C6 #9      H10    5    1    5    0     106.901    108.836     -1.935      0.043      0.516
 H9   C6 #9      H10    5    1    5    0     107.723    108.836     -1.113      0.014      0.516
 C3   C7 #10     H5     1    1    5    0     111.095    110.549      0.546      0.004      0.636
 C3   C7 #10     H6     1    1    5    0     111.136    110.549      0.587      0.005      0.636
 C3   C7 #10     H7     1    1    5    0     111.874    110.549      1.325      0.024      0.636
 H5   C7 #10     H6     5    1    5    0     107.510    108.836     -1.326      0.020      0.516
 H5   C7 #10     H7     5    1    5    0     108.005    108.836     -0.831      0.008      0.516
 H6   C7 #10     H7     5    1    5    0     107.009    108.836     -1.827      0.038      0.516
 S1   O2G #24    C2G   17    6    1    0     116.084    111.951      4.133      0.543      1.493
 C1   C2G #25    O2G    1    1    6    0     109.471    108.133      1.338      0.039      0.992
 C1   C2G #25    C3G    1    1    1    0     119.428    109.608      9.820      1.676      0.851
 C1   C2G #25    H2G    1    1    5    0     105.787    110.549     -4.762      0.327      0.636
 O2G  C2G #25    C3G    6    1    1    0     108.504    108.133      0.371      0.003      0.992
 O2G  C2G #25    H2G    6    1    5    0     108.387    108.577     -0.190      0.001      0.781
 C3G  C2G #25    H2G    1    1    5    0     104.704    110.549     -5.845      0.496      0.636
 C2G  C3G #27    C5G    1    1    1    0     107.498    109.608     -2.110      0.084      0.851
 C2G  C3G #27    C6G    1    1    1    0     114.013    109.608      4.405      0.351      0.851
 C2G  C3G #27    C7G    1    1    1    0     111.639    109.608      2.031      0.076      0.851
 C5G  C3G #27    C6G    1    1    1    0     105.944    109.608     -3.664      0.257      0.851
 C5G  C3G #27    C7G    1    1    1    0     107.581    109.608     -2.027      0.078      0.851
 C6G  C3G #27    C7G    1    1    1    0     109.783    109.608      0.175      0.001      0.851
 C3G  C5G #29    H11G   1    1    5    0     111.255    110.549      0.706      0.007      0.636
 C3G  C5G #29    H12G   1    1    5    0     111.385    110.549      0.836      0.010      0.636
 C3G  C5G #29    H13G   1    1    5    0     111.306    110.549      0.757      0.008      0.636
 H11G C5G #29    H12G   5    1    5    0     107.791    108.836     -1.045      0.012      0.516
 H11G C5G #29    H13G   5    1    5    0     107.308    108.836     -1.528      0.027      0.516
 H12G C5G #29    H13G   5    1    5    0     107.598    108.836     -1.238      0.017      0.516
 C3G  C6G #30    H8G    1    1    5    0     110.640    110.549      0.091      0.000      0.636
 C3G  C6G #30    H9G    1    1    5    0     113.096    110.549      2.547      0.089      0.636
 C3G  C6G #30    H10G   1    1    5    0     111.756    110.549      1.207      0.020      0.636
 H8G  C6G #30    H9G    5    1    5    0     106.385    108.836     -2.451      0.069      0.516
 H8G  C6G #30    H10G   5    1    5    0     106.900    108.836     -1.936      0.043      0.516
 H9G  C6G #30    H10G   5    1    5    0     107.723    108.836     -1.113      0.014      0.516
 C3G  C7G #31    H5G    1    1    5    0     111.095    110.549      0.546      0.004      0.636
 C3G  C7G #31    H6G    1    1    5    0     111.136    110.549      0.587      0.005      0.636
 C3G  C7G #31    H7G    1    1    5    0     111.874    110.549      1.325      0.024      0.636
 H5G  C7G #31    H6G    5    1    5    0     107.510    108.836     -1.326      0.020      0.516
 H5G  C7G #31    H7G    5    1    5    0     108.006    108.836     -0.830      0.008      0.516
 H6G  C7G #31    H7G    5    1    5    0     107.009    108.836     -1.827      0.038      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.9398


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     7   17    6    0     107.644      0.213     -0.001      0.000      0.300
 O2   S1 #1      O1     6   17    7    0     107.644      0.213      0.003      0.000      0.300
 O1   S1 #1      O2G    7   17    6    0     107.644      0.213     -0.001      0.000      0.300
 O2G  S1 #1      O1     6   17    7    0     107.644      0.213      0.003      0.000      0.300
 O2   S1 #1      O2G    6   17    6    0      98.143      0.377      0.003      0.001      0.300
 O2G  S1 #1      O2     6   17    6    0      98.143      0.377      0.003      0.001      0.300
 C2   C1 #3      C4     1    1    1    0     113.056      3.448      0.053      0.095      0.206
 C4   C1 #3      C2     1    1    1    0     113.056      3.448      0.019      0.034      0.206
 C2   C1 #3      H1     1    1    5    0     108.170     -2.379      0.053     -0.072      0.227
 H1   C1 #3      C2     5    1    1    0     108.170     -2.379      0.003     -0.001      0.070
 C2   C1 #3      C2G    1    1    1    0     106.082     -3.526      0.053     -0.097      0.206
 C2G  C1 #3      C2     1    1    1    0     106.082     -3.526      0.053     -0.097      0.206
 C4   C1 #3      H1     1    1    5    0     108.113     -2.436      0.019     -0.026      0.227
 H1   C1 #3      C4     5    1    1    0     108.113     -2.436      0.003     -0.001      0.070
 C4   C1 #3      C2G    1    1    1    0     113.056      3.448      0.019      0.034      0.206
 C2G  C1 #3      C4     1    1    1    0     113.056      3.448      0.053      0.095      0.206
 H1   C1 #3      C2G    5    1    1    0     108.170     -2.379      0.003     -0.001      0.070
 C2G  C1 #3      H1     1    1    5    0     108.170     -2.379      0.053     -0.072      0.227
 S1   O2 #4      C2    17    6    1    0     116.084      4.133      0.003      0.014      0.500
 C2   O2 #4      S1     1    6   17    0     116.084      4.133      0.016      0.050      0.300
 C1   C2 #5      O2     1    1    6    0     109.471      1.338      0.053      0.031      0.173
 O2   C2 #5      C1     6    1    1    0     109.471      1.338      0.016      0.023      0.417
 C1   C2 #5      C3     1    1    1    0     119.427      9.819      0.053      0.271      0.206
 C3   C2 #5      C1     1    1    1    0     119.427      9.819      0.062      0.314      0.206
 C1   C2 #5      H2     1    1    5    0     105.788     -4.761      0.053     -0.145      0.227
 H2   C2 #5      C1     5    1    1    0     105.788     -4.761      0.008     -0.007      0.070
 O2   C2 #5      C3     6    1    1    0     108.504      0.371      0.016      0.006      0.417
 C3   C2 #5      O2     1    1    6    0     108.504      0.371      0.062      0.010      0.173
 O2   C2 #5      H2     6    1    5    0     108.387     -0.190      0.016     -0.003      0.436
 H2   C2 #5      O2     5    1    6    0     108.387     -0.190      0.008      0.000      0.013
 C3   C2 #5      H2     1    1    5    0     104.704     -5.845      0.062     -0.206      0.227
 H2   C2 #5      C3     5    1    1    0     104.704     -5.845      0.008     -0.008      0.070
 C2   C3 #6      C5     1    1    1    0     107.498     -2.110      0.062     -0.068      0.206
 C5   C3 #6      C2     1    1    1    0     107.498     -2.110      0.044     -0.048      0.206
 C2   C3 #6      C6     1    1    1    0     114.013      4.405      0.062      0.141      0.206
 C6   C3 #6      C2     1    1    1    0     114.013      4.405      0.034      0.079      0.206
 C2   C3 #6      C7     1    1    1    0     111.639      2.031      0.062      0.065      0.206
 C7   C3 #6      C2     1    1    1    0     111.639      2.031      0.029      0.031      0.206
 C5   C3 #6      C6     1    1    1    0     105.944     -3.664      0.044     -0.083      0.206
 C6   C3 #6      C5     1    1    1    0     105.944     -3.664      0.034     -0.065      0.206
 C5   C3 #6      C7     1    1    1    0     107.581     -2.027      0.044     -0.046      0.206
 C7   C3 #6      C5     1    1    1    0     107.581     -2.027      0.029     -0.031      0.206
 C6   C3 #6      C7     1    1    1    0     109.783      0.175      0.034      0.003      0.206
 C7   C3 #6      C6     1    1    1    0     109.783      0.175      0.029      0.003      0.206
 C1   C4 #7      H3     1    1    5    0     111.337      0.788      0.019      0.009      0.227
 H3   C4 #7      C1     5    1    1    0     111.337      0.788     -0.003      0.000      0.070
 C1   C4 #7      H4     1    1    5    0     112.380      1.831      0.019      0.020      0.227
 H4   C4 #7      C1     5    1    1    0     112.380      1.831      0.001      0.000      0.070
 C1   C4 #7      H3G    1    1    5    0     111.336      0.787      0.019      0.009      0.227
 H3G  C4 #7      C1     5    1    1    0     111.336      0.787     -0.003      0.000      0.070
 H3   C4 #7      H4     5    1    5    0     108.651     -0.185     -0.003      0.000      0.115
 H4   C4 #7      H3     5    1    5    0     108.651     -0.185      0.001      0.000      0.115
 H3   C4 #7      H3G    5    1    5    0     104.113     -4.723     -0.003      0.004      0.115
 H3G  C4 #7      H3     5    1    5    0     104.113     -4.723     -0.003      0.004      0.115
 H4   C4 #7      H3G    5    1    5    0     108.652     -0.184      0.001      0.000      0.115
 H3G  C4 #7      H4     5    1    5    0     108.652     -0.184     -0.003      0.000      0.115
 C3   C5 #8      H11    1    1    5    0     111.255      0.706      0.044      0.018      0.227
 H11  C5 #8      C3     5    1    1    0     111.255      0.706      0.003      0.000      0.070
 C3   C5 #8      H12    1    1    5    0     111.386      0.837      0.044      0.021      0.227
 H12  C5 #8      C3     5    1    1    0     111.386      0.837      0.003      0.000      0.070
 C3   C5 #8      H13    1    1    5    0     111.305      0.756      0.044      0.019      0.227
 H13  C5 #8      C3     5    1    1    0     111.305      0.756      0.003      0.000      0.070
 H11  C5 #8      H12    5    1    5    0     107.791     -1.045      0.003     -0.001      0.115
 H12  C5 #8      H11    5    1    5    0     107.791     -1.045      0.003     -0.001      0.115
 H11  C5 #8      H13    5    1    5    0     107.308     -1.528      0.003     -0.001      0.115
 H13  C5 #8      H11    5    1    5    0     107.308     -1.528      0.003     -0.001      0.115
 H12  C5 #8      H13    5    1    5    0     107.597     -1.239      0.003     -0.001      0.115
 H13  C5 #8      H12    5    1    5    0     107.597     -1.239      0.003     -0.001      0.115
 C3   C6 #9      H8     1    1    5    0     110.640      0.091      0.034      0.002      0.227
 H8   C6 #9      C3     5    1    1    0     110.640      0.091      0.004      0.000      0.070
 C3   C6 #9      H9     1    1    5    0     113.095      2.546      0.034      0.050      0.227
 H9   C6 #9      C3     5    1    1    0     113.095      2.546     -0.003     -0.001      0.070
 C3   C6 #9      H10    1    1    5    0     111.756      1.207      0.034      0.024      0.227
 H10  C6 #9      C3     5    1    1    0     111.756      1.207      0.002      0.001      0.070
 H8   C6 #9      H9     5    1    5    0     106.386     -2.450      0.004     -0.003      0.115
 H9   C6 #9      H8     5    1    5    0     106.386     -2.450     -0.003      0.002      0.115
 H8   C6 #9      H10    5    1    5    0     106.901     -1.935      0.004     -0.002      0.115
 H10  C6 #9      H8     5    1    5    0     106.901     -1.935      0.002     -0.001      0.115
 H9   C6 #9      H10    5    1    5    0     107.723     -1.113     -0.003      0.001      0.115
 H10  C6 #9      H9     5    1    5    0     107.723     -1.113      0.002     -0.001      0.115
 C3   C7 #10     H5     1    1    5    0     111.095      0.546      0.029      0.009      0.227
 H5   C7 #10     C3     5    1    1    0     111.095      0.546      0.003      0.000      0.070
 C3   C7 #10     H6     1    1    5    0     111.136      0.587      0.029      0.010      0.227
 H6   C7 #10     C3     5    1    1    0     111.136      0.587      0.003      0.000      0.070
 C3   C7 #10     H7     1    1    5    0     111.874      1.325      0.029      0.022      0.227
 H7   C7 #10     C3     5    1    1    0     111.874      1.325      0.001      0.000      0.070
 H5   C7 #10     H6     5    1    5    0     107.510     -1.326      0.003     -0.001      0.115
 H6   C7 #10     H5     5    1    5    0     107.510     -1.326      0.003     -0.001      0.115
 H5   C7 #10     H7     5    1    5    0     108.005     -0.831      0.003     -0.001      0.115
 H7   C7 #10     H5     5    1    5    0     108.005     -0.831      0.001      0.000      0.115
 H6   C7 #10     H7     5    1    5    0     107.009     -1.827      0.003     -0.002      0.115
 H7   C7 #10     H6     5    1    5    0     107.009     -1.827      0.001     -0.001      0.115
 S1   O2G #24    C2G   17    6    1    0     116.084      4.133      0.003      0.014      0.500
 C2G  O2G #24    S1     1    6   17    0     116.084      4.133      0.016      0.050      0.300
 C1   C2G #25    O2G    1    1    6    0     109.471      1.338      0.053      0.031      0.173
 O2G  C2G #25    C1     6    1    1    0     109.471      1.338      0.016      0.023      0.417
 C1   C2G #25    C3G    1    1    1    0     119.428      9.820      0.053      0.271      0.206
 C3G  C2G #25    C1     1    1    1    0     119.428      9.820      0.062      0.314      0.206
 C1   C2G #25    H2G    1    1    5    0     105.787     -4.762      0.053     -0.145      0.227
 H2G  C2G #25    C1     5    1    1    0     105.787     -4.762      0.008     -0.007      0.070
 O2G  C2G #25    C3G    6    1    1    0     108.504      0.371      0.016      0.006      0.417
 C3G  C2G #25    O2G    1    1    6    0     108.504      0.371      0.062      0.010      0.173
 O2G  C2G #25    H2G    6    1    5    0     108.387     -0.190      0.016     -0.003      0.436
 H2G  C2G #25    O2G    5    1    6    0     108.387     -0.190      0.008      0.000      0.013
 C3G  C2G #25    H2G    1    1    5    0     104.704     -5.845      0.062     -0.206      0.227
 H2G  C2G #25    C3G    5    1    1    0     104.704     -5.845      0.008     -0.008      0.070
 C2G  C3G #27    C5G    1    1    1    0     107.498     -2.110      0.062     -0.068      0.206
 C5G  C3G #27    C2G    1    1    1    0     107.498     -2.110      0.044     -0.048      0.206
 C2G  C3G #27    C6G    1    1    1    0     114.013      4.405      0.062      0.141      0.206
 C6G  C3G #27    C2G    1    1    1    0     114.013      4.405      0.034      0.079      0.206
 C2G  C3G #27    C7G    1    1    1    0     111.639      2.031      0.062      0.065      0.206
 C7G  C3G #27    C2G    1    1    1    0     111.639      2.031      0.029      0.031      0.206
 C5G  C3G #27    C6G    1    1    1    0     105.944     -3.664      0.044     -0.083      0.206
 C6G  C3G #27    C5G    1    1    1    0     105.944     -3.664      0.034     -0.065      0.206
 C5G  C3G #27    C7G    1    1    1    0     107.581     -2.027      0.044     -0.046      0.206
 C7G  C3G #27    C5G    1    1    1    0     107.581     -2.027      0.029     -0.031      0.206
 C6G  C3G #27    C7G    1    1    1    0     109.783      0.175      0.034      0.003      0.206
 C7G  C3G #27    C6G    1    1    1    0     109.783      0.175      0.029      0.003      0.206
 C3G  C5G #29    H11G   1    1    5    0     111.255      0.706      0.044      0.018      0.227
 H11G C5G #29    C3G    5    1    1    0     111.255      0.706      0.003      0.000      0.070
 C3G  C5G #29    H12G   1    1    5    0     111.385      0.836      0.044      0.021      0.227
 H12G C5G #29    C3G    5    1    1    0     111.385      0.836      0.003      0.000      0.070
 C3G  C5G #29    H13G   1    1    5    0     111.306      0.757      0.044      0.019      0.227
 H13G C5G #29    C3G    5    1    1    0     111.306      0.757      0.003      0.000      0.070
 H11G C5G #29    H12G   5    1    5    0     107.791     -1.045      0.003     -0.001      0.115
 H12G C5G #29    H11G   5    1    5    0     107.791     -1.045      0.003     -0.001      0.115
 H11G C5G #29    H13G   5    1    5    0     107.308     -1.528      0.003     -0.001      0.115
 H13G C5G #29    H11G   5    1    5    0     107.308     -1.528      0.003     -0.001      0.115
 H12G C5G #29    H13G   5    1    5    0     107.598     -1.238      0.003     -0.001      0.115
 H13G C5G #29    H12G   5    1    5    0     107.598     -1.238      0.003     -0.001      0.115
 C3G  C6G #30    H8G    1    1    5    0     110.640      0.091      0.034      0.002      0.227
 H8G  C6G #30    C3G    5    1    1    0     110.640      0.091      0.004      0.000      0.070
 C3G  C6G #30    H9G    1    1    5    0     113.096      2.547      0.034      0.050      0.227
 H9G  C6G #30    C3G    5    1    1    0     113.096      2.547     -0.003     -0.001      0.070
 C3G  C6G #30    H10G   1    1    5    0     111.756      1.207      0.034      0.024      0.227
 H10G C6G #30    C3G    5    1    1    0     111.756      1.207      0.002      0.001      0.070
 H8G  C6G #30    H9G    5    1    5    0     106.385     -2.451      0.004     -0.003      0.115
 H9G  C6G #30    H8G    5    1    5    0     106.385     -2.451     -0.003      0.002      0.115
 H8G  C6G #30    H10G   5    1    5    0     106.900     -1.936      0.004     -0.002      0.115
 H10G C6G #30    H8G    5    1    5    0     106.900     -1.936      0.002     -0.001      0.115
 H9G  C6G #30    H10G   5    1    5    0     107.723     -1.113     -0.003      0.001      0.115
 H10G C6G #30    H9G    5    1    5    0     107.723     -1.113      0.002     -0.001      0.115
 C3G  C7G #31    H5G    1    1    5    0     111.095      0.546      0.029      0.009      0.227
 H5G  C7G #31    C3G    5    1    1    0     111.095      0.546      0.003      0.000      0.070
 C3G  C7G #31    H6G    1    1    5    0     111.136      0.587      0.029      0.010      0.227
 H6G  C7G #31    C3G    5    1    1    0     111.136      0.587      0.003      0.000      0.070
 C3G  C7G #31    H7G    1    1    5    0     111.874      1.325      0.029      0.022      0.227
 H7G  C7G #31    C3G    5    1    1    0     111.874      1.325      0.001      0.000      0.070
 H5G  C7G #31    H6G    5    1    5    0     107.510     -1.326      0.003     -0.001      0.115
 H6G  C7G #31    H5G    5    1    5    0     107.510     -1.326      0.003     -0.001      0.115
 H5G  C7G #31    H7G    5    1    5    0     108.006     -0.830      0.003     -0.001      0.115
 H7G  C7G #31    H5G    5    1    5    0     108.006     -0.830      0.001      0.000      0.115
 H6G  C7G #31    H7G    5    1    5    0     107.009     -1.827      0.003     -0.002      0.115
 H7G  C7G #31    H6G    5    1    5    0     107.009     -1.827      0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9133


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   O2   O2G #24        7 17  6  6       -67.060       0.000      0.000
 O1   S1   O2G  O2 #4          7 17  6  6        67.060       0.000      0.000
 O2   S1   O2G  O1 #2          6 17  6  7       -62.440       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O2 #4      C2 #5      C1       17   6   1   1     0      65.014     0.003   0.000   0.000   0.200
 S1   O2 #4      C2 #5      C3       17   6   1   1     0    -163.083     0.037   0.000   0.000   0.200
 S1   O2 #4      C2 #5      H2       17   6   1   5     0     -49.923     0.014   0.000   0.000   0.200
 S1   O2G #24    C2G #25    C1       17   6   1   1     0     -65.015     0.003   0.000   0.000   0.200
 S1   O2G #24    C2G #25    C3G      17   6   1   1     0     163.083     0.037   0.000   0.000   0.200
 S1   O2G #24    C2G #25    H2G      17   6   1   5     0      49.922     0.014   0.000   0.000   0.200
 O1   S1 #1      O2 #4      C2        7  17   6   1     0      53.400     0.917   0.000   1.423   0.000
 O1   S1 #1      O2G #24    C2G       7  17   6   1     0     -53.399     0.917   0.000   1.423   0.000
 C1   C2 #5      C3 #6      C5        1   1   1   1     0    -159.576     0.172   0.103   0.681   0.332
 C1   C2 #5      C3 #6      C6        1   1   1   1     0      83.310     0.838   0.103   0.681   0.332
 C1   C2 #5      C3 #6      C7        1   1   1   1     0     -41.814     0.462   0.103   0.681   0.332
 C1   C2G #25    C3G #27    C5G       1   1   1   1     0     159.576     0.172   0.103   0.681   0.332
 C1   C2G #25    C3G #27    C6G       1   1   1   1     0     -83.310     0.838   0.103   0.681   0.332
 C1   C2G #25    C3G #27    C7G       1   1   1   1     0      41.814     0.462   0.103   0.681   0.332
 O2   S1 #1      O2G #24    C2G       6  17   6   1     0      58.120     1.026   0.000   1.423   0.000
 O2   C2 #5      C1 #3      C4        6   1   1   1     0      64.959     0.961  -0.688   1.757   0.477
 O2   C2 #5      C1 #3      H1        6   1   1   5     0    -175.351     0.010  -0.654   1.072   0.279
 O2   C2 #5      C1 #3      C2G       6   1   1   1     0     -59.489     0.786  -0.688   1.757   0.477
 O2   C2 #5      C3 #6      C5        6   1   1   1     0      74.099     1.249  -0.688   1.757   0.477
 O2   C2 #5      C3 #6      C6        6   1   1   1     0     -43.015     0.310  -0.688   1.757   0.477
 O2   C2 #5      C3 #6      C7        6   1   1   1     0    -168.140     0.111  -0.688   1.757   0.477
 C2   C1 #3      C4 #7      H3        1   1   1   5     0     177.572     0.000   0.639  -0.630   0.264
 C2   C1 #3      C4 #7      H4        1   1   1   5     0     -60.277     0.003   0.639  -0.630   0.264
 C2   C1 #3      C4 #7      H3G       1   1   1   5     0      61.874    -0.019   0.639  -0.630   0.264
 C2   C1 #3      C2G #25    O2G       1   1   1   6     0      59.489     0.786  -0.688   1.757   0.477
 C2   C1 #3      C2G #25    C3G       1   1   1   1     0    -174.642     0.013   0.103   0.681   0.332
 C2   C1 #3      C2G #25    H2G       1   1   1   5     0     -57.103     0.050   0.639  -0.630   0.264
 C2   O2 #4      S1 #1      O2G       1   6  17   6     0     -58.120     1.026   0.000   1.423   0.000
 C2   C3 #6      C5 #8      H11       1   1   1   5     0      60.474     0.000   0.639  -0.630   0.264
 C2   C3 #6      C5 #8      H12       1   1   1   5     0     -59.819     0.009   0.639  -0.630   0.264
 C2   C3 #6      C5 #8      H13       1   1   1   5     0    -179.899     0.000   0.639  -0.630   0.264
 C2   C3 #6      C6 #9      H8        1   1   1   5     0     175.390     0.001   0.639  -0.630   0.264
 C2   C3 #6      C6 #9      H9        1   1   1   5     0     -65.378    -0.063   0.639  -0.630   0.264
 C2   C3 #6      C6 #9      H10       1   1   1   5     0      56.390     0.062   0.639  -0.630   0.264
 C2   C3 #6      C7 #10     H5        1   1   1   5     0     -52.796     0.122   0.639  -0.630   0.264
 C2   C3 #6      C7 #10     H6        1   1   1   5     0    -172.458     0.002   0.639  -0.630   0.264
 C2   C3 #6      C7 #10     H7        1   1   1   5     0      67.994    -0.091   0.639  -0.630   0.264
 C3   C2 #5      C1 #3      C4        1   1   1   1     0     -60.910     0.597   0.103   0.681   0.332
 C3   C2 #5      C1 #3      H1        1   1   1   5     0      58.780     0.025   0.639  -0.630   0.264
 C3   C2 #5      C1 #3      C2G       1   1   1   1     0     174.642     0.013   0.103   0.681   0.332
 C4   C1 #3      C2 #5      H2        1   1   1   5     0    -178.449     0.000   0.639  -0.630   0.264
 C4   C1 #3      C2G #25    O2G       1   1   1   6     0     -64.959     0.961  -0.688   1.757   0.477
 C4   C1 #3      C2G #25    C3G       1   1   1   1     0      60.910     0.597   0.103   0.681   0.332
 C4   C1 #3      C2G #25    H2G       1   1   1   5     0     178.449     0.000   0.639  -0.630   0.264
 C5   C3 #6      C2 #5      H2        1   1   1   5     0     -41.478     0.340   0.639  -0.630   0.264
 C5   C3 #6      C6 #9      H8        1   1   1   5     0      57.382     0.046   0.639  -0.630   0.264
 C5   C3 #6      C6 #9      H9        1   1   1   5     0     176.613     0.000   0.639  -0.630   0.264
 C5   C3 #6      C6 #9      H10       1   1   1   5     0     -61.618    -0.016   0.639  -0.630   0.264
 C5   C3 #6      C7 #10     H5        1   1   1   5     0      64.916    -0.057   0.639  -0.630   0.264
 C5   C3 #6      C7 #10     H6        1   1   1   5     0     -54.746     0.089   0.639  -0.630   0.264
 C5   C3 #6      C7 #10     H7        1   1   1   5     0    -174.294     0.001   0.639  -0.630   0.264
 C6   C3 #6      C2 #5      H2        1   1   1   5     0    -158.592     0.013   0.639  -0.630   0.264
 C6   C3 #6      C5 #8      H11       1   1   1   5     0    -177.262     0.000   0.639  -0.630   0.264
 C6   C3 #6      C5 #8      H12       1   1   1   5     0      62.446    -0.027   0.639  -0.630   0.264
 C6   C3 #6      C5 #8      H13       1   1   1   5     0     -57.635     0.042   0.639  -0.630   0.264
 C6   C3 #6      C7 #10     H5        1   1   1   5     0     179.763     0.000   0.639  -0.630   0.264
 C6   C3 #6      C7 #10     H6        1   1   1   5     0      60.100     0.005   0.639  -0.630   0.264
 C6   C3 #6      C7 #10     H7        1   1   1   5     0     -59.448     0.015   0.639  -0.630   0.264
 C7   C3 #6      C2 #5      H2        1   1   1   5     0      76.284    -0.154   0.639  -0.630   0.264
 C7   C3 #6      C5 #8      H11       1   1   1   5     0     -59.890     0.008   0.639  -0.630   0.264
 C7   C3 #6      C5 #8      H12       1   1   1   5     0     179.817     0.000   0.639  -0.630   0.264
 C7   C3 #6      C5 #8      H13       1   1   1   5     0      59.737     0.011   0.639  -0.630   0.264
 C7   C3 #6      C6 #9      H8        1   1   1   5     0     -58.505     0.029   0.639  -0.630   0.264
 C7   C3 #6      C6 #9      H9        1   1   1   5     0      60.726    -0.004   0.639  -0.630   0.264
 C7   C3 #6      C6 #9      H10       1   1   1   5     0    -177.505     0.000   0.639  -0.630   0.264
 H1   C1 #3      C2 #5      H2        5   1   1   5     0     -58.758    -0.797   0.284  -1.386   0.314
 H1   C1 #3      C4 #7      H3        5   1   1   5     0      57.849    -0.775   0.284  -1.386   0.314
 H1   C1 #3      C4 #7      H4        5   1   1   5     0     180.000     0.000   0.284  -1.386   0.314
 H1   C1 #3      C4 #7      H3G       5   1   1   5     0     -57.849    -0.775   0.284  -1.386   0.314
 H1   C1 #3      C2G #25    O2G       5   1   1   6     0     175.351     0.010  -0.654   1.072   0.279
 H1   C1 #3      C2G #25    C3G       5   1   1   1     0     -58.780     0.025   0.639  -0.630   0.264
 H1   C1 #3      C2G #25    H2G       5   1   1   5     0      58.758    -0.797   0.284  -1.386   0.314
 H2   C2 #5      C1 #3      C2G       5   1   1   1     0      57.103     0.050   0.639  -0.630   0.264
 H3   C4 #7      C1 #3      C2G       5   1   1   1     0     -61.874    -0.019   0.639  -0.630   0.264
 H4   C4 #7      C1 #3      C2G       5   1   1   1     0      60.277     0.003   0.639  -0.630   0.264
 O2G  C2G #25    C3G #27    C5G       6   1   1   1     0     -74.099     1.249  -0.688   1.757   0.477
 O2G  C2G #25    C3G #27    C6G       6   1   1   1     0      43.015     0.310  -0.688   1.757   0.477
 O2G  C2G #25    C3G #27    C7G       6   1   1   1     0     168.140     0.111  -0.688   1.757   0.477
 C2G  C1 #3      C4 #7      H3G       1   1   1   5     0    -177.572     0.000   0.639  -0.630   0.264
 C2G  C3G #27    C5G #29    H11G      1   1   1   5     0     -60.474     0.000   0.639  -0.630   0.264
 C2G  C3G #27    C5G #29    H12G      1   1   1   5     0      59.818     0.009   0.639  -0.630   0.264
 C2G  C3G #27    C5G #29    H13G      1   1   1   5     0     179.900     0.000   0.639  -0.630   0.264
 C2G  C3G #27    C6G #30    H8G       1   1   1   5     0    -175.390     0.001   0.639  -0.630   0.264
 C2G  C3G #27    C6G #30    H9G       1   1   1   5     0      65.379    -0.063   0.639  -0.630   0.264
 C2G  C3G #27    C6G #30    H10G      1   1   1   5     0     -56.391     0.062   0.639  -0.630   0.264
 C2G  C3G #27    C7G #31    H5G       1   1   1   5     0      52.796     0.122   0.639  -0.630   0.264
 C2G  C3G #27    C7G #31    H6G       1   1   1   5     0     172.458     0.002   0.639  -0.630   0.264
 C2G  C3G #27    C7G #31    H7G       1   1   1   5     0     -67.994    -0.091   0.639  -0.630   0.264
 H2G  C2G #25    C3G #27    C5G       5   1   1   1     0      41.478     0.340   0.639  -0.630   0.264
 H2G  C2G #25    C3G #27    C6G       5   1   1   1     0     158.592     0.013   0.639  -0.630   0.264
 H2G  C2G #25    C3G #27    C7G       5   1   1   1     0     -76.284    -0.154   0.639  -0.630   0.264
 C5G  C3G #27    C6G #30    H8G       1   1   1   5     0     -57.381     0.046   0.639  -0.630   0.264
 C5G  C3G #27    C6G #30    H9G       1   1   1   5     0    -176.613     0.000   0.639  -0.630   0.264
 C5G  C3G #27    C6G #30    H10G      1   1   1   5     0      61.617    -0.016   0.639  -0.630   0.264
 C5G  C3G #27    C7G #31    H5G       1   1   1   5     0     -64.916    -0.057   0.639  -0.630   0.264
 C5G  C3G #27    C7G #31    H6G       1   1   1   5     0      54.746     0.089   0.639  -0.630   0.264
 C5G  C3G #27    C7G #31    H7G       1   1   1   5     0     174.294     0.001   0.639  -0.630   0.264
 C6G  C3G #27    C5G #29    H11G      1   1   1   5     0     177.262     0.000   0.639  -0.630   0.264
 C6G  C3G #27    C5G #29    H12G      1   1   1   5     0     -62.446    -0.027   0.639  -0.630   0.264
 C6G  C3G #27    C5G #29    H13G      1   1   1   5     0      57.636     0.042   0.639  -0.630   0.264
 C6G  C3G #27    C7G #31    H5G       1   1   1   5     0    -179.763     0.000   0.639  -0.630   0.264
 C6G  C3G #27    C7G #31    H6G       1   1   1   5     0     -60.101     0.005   0.639  -0.630   0.264
 C6G  C3G #27    C7G #31    H7G       1   1   1   5     0      59.447     0.015   0.639  -0.630   0.264
 C7G  C3G #27    C5G #29    H11G      1   1   1   5     0      59.890     0.008   0.639  -0.630   0.264
 C7G  C3G #27    C5G #29    H12G      1   1   1   5     0    -179.818     0.000   0.639  -0.630   0.264
 C7G  C3G #27    C5G #29    H13G      1   1   1   5     0     -59.736     0.011   0.639  -0.630   0.264
 C7G  C3G #27    C6G #30    H8G       1   1   1   5     0      58.506     0.029   0.639  -0.630   0.264
 C7G  C3G #27    C6G #30    H9G       1   1   1   5     0     -60.726    -0.004   0.639  -0.630   0.264
 C7G  C3G #27    C6G #30    H10G      1   1   1   5     0     177.504     0.000   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =    12.7543


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -1.870    31.771    82.855   -51.084   -39.114     5.473

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      S1 #1       3.090    1.982    3.646   -1.664    0.000  4.111  0.131 
 C1 #3      O1 #2       3.625   -0.064    0.101   -0.165    0.000  3.747  0.067 
 C2 #5      O1 #2       2.962    0.483    1.095   -0.612  -11.577  3.747  0.067 
 C3 #6      S1 #1       3.925   -0.119    0.236   -0.355    0.000  4.111  0.131 
 C3 #6      O1 #2       4.262   -0.045    0.012   -0.057    0.000  3.747  0.067 
 C4 #7      S1 #1       3.822   -0.094    0.328   -0.422    0.000  4.111  0.131 
 C4 #7      O2 #4       3.025    0.385    0.953   -0.568    0.000  3.771  0.068 
 C4 #7      C3 #6       3.250    0.222    0.693   -0.472    0.000  3.938  0.068 
 C5 #8      S1 #1       4.318   -0.120    0.070   -0.190    0.000  4.111  0.131 
 C5 #8      O1 #2       4.287   -0.044    0.011   -0.055    0.000  3.747  0.067 
 C5 #8      C1 #3       3.959   -0.068    0.063   -0.131    0.000  3.938  0.068 
 C5 #8      O2 #4       3.024    0.387    0.956   -0.569    0.000  3.771  0.068 
 C6 #9      S1 #1       4.448   -0.109    0.047   -0.156    0.000  4.111  0.131 
 C6 #9      C1 #3       3.490    0.006    0.304   -0.298    0.000  3.938  0.068 
 C6 #9      O2 #4       2.841    0.998    1.848   -0.851    0.000  3.771  0.068 
 C6 #9      C4 #7       3.367    0.088    0.463   -0.376    0.000  3.938  0.068 
 C7 #10     C1 #3       3.070    0.610    1.291   -0.681    0.000  3.938  0.068 
 C7 #10     O2 #4       3.796   -0.068    0.062   -0.130    0.000  3.771  0.068 
 C7 #10     C4 #7       3.585   -0.031    0.219   -0.250    0.000  3.938  0.068 
 H1 #11     S1 #1       4.038   -0.043    0.025   -0.068    0.000  3.841  0.047 
 H1 #11     O2 #4       3.375   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H1 #11     C3 #6       2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H1 #11     C7 #10      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H2 #12     S1 #1       2.727    1.433    2.298   -0.865    0.000  3.841  0.047 
 H2 #12     O1 #2       2.499    0.455    0.876   -0.421    0.000  3.280  0.036 
 H2 #12     C4 #7       3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H2 #12     C5 #8       2.515    1.010    1.577   -0.567    0.000  3.599  0.028 
 H2 #12     C6 #9       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H2 #12     C7 #10      2.880    0.166    0.405   -0.239    0.000  3.599  0.028 
 H2 #12     H1 #11      2.432    0.083    0.241   -0.158    0.000  2.970  0.022 
 H3 #13     C2 #5       3.527   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H3 #13     H1 #11      2.473    0.058    0.199   -0.142    0.000  2.970  0.022 
 H4 #14     S1 #1       3.440   -0.007    0.187   -0.194    0.000  3.841  0.047 
 H4 #14     O2 #4       2.754    0.107    0.347   -0.240    0.000  3.325  0.035 
 H4 #14     C2 #5       2.859    0.188    0.438   -0.250    0.000  3.599  0.028 
 H4 #14     C3 #6       3.601   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H4 #14     C6 #9       3.412   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H4 #14     H1 #11      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #15     C1 #3       3.179    0.005    0.131   -0.126    0.000  3.599  0.028 
 H5 #15     C2 #5       2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H5 #15     C5 #8       2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H5 #15     C6 #9       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H5 #15     H1 #11      2.602    0.009    0.111   -0.102    0.000  2.970  0.022 
 H5 #15     H2 #12      2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H6 #16     C2 #5       3.527   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H6 #16     C5 #8       2.693    0.450    0.816   -0.367    0.000  3.599  0.028 
 H6 #16     C6 #9       2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H7 #17     C1 #3       2.858    0.189    0.440   -0.251    0.000  3.599  0.028 
 H7 #17     C2 #5       2.902    0.145    0.373   -0.227    0.000  3.599  0.028 
 H7 #17     C4 #7       3.018    0.064    0.240   -0.176    0.000  3.599  0.028 
 H7 #17     C5 #8       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H7 #17     C6 #9       2.779    0.291    0.591   -0.300    0.000  3.599  0.028 
 H7 #17     H1 #11      2.421    0.091    0.253   -0.163    0.000  2.970  0.022 
 H8 #18     C2 #5       3.555   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H8 #18     C5 #8       2.679    0.482    0.861   -0.379    0.000  3.599  0.028 
 H8 #18     C7 #10      2.756    0.329    0.646   -0.317    0.000  3.599  0.028 
 H8 #18     H6 #16      2.558    0.021    0.136   -0.114    0.000  2.970  0.022 
 H8 #18     H7 #17      3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H9 #19     C1 #3       3.328   -0.019    0.075   -0.094    0.000  3.599  0.028 
 H9 #19     O2 #4       3.211   -0.034    0.055   -0.089    0.000  3.325  0.035 
 H9 #19     C2 #5       2.944    0.110    0.317   -0.207    0.000  3.599  0.028 
 H9 #19     C4 #7       2.755    0.331    0.648   -0.317    0.000  3.599  0.028 
 H9 #19     C5 #8       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H9 #19     C7 #10      2.807    0.251    0.532   -0.281    0.000  3.599  0.028 
 H9 #19     H4 #14      2.811   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H9 #19     H7 #17      2.624    0.004    0.100   -0.097    0.000  2.970  0.022 
 H10 #20    S1 #1       4.041   -0.043    0.025   -0.068    0.000  3.841  0.047 
 H10 #20    C1 #3       3.885   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H10 #20    O2 #4       2.518    0.482    0.909   -0.427    0.000  3.325  0.035 
 H10 #20    C2 #5       2.858    0.189    0.439   -0.250    0.000  3.599  0.028 
 H10 #20    C4 #7       3.752   -0.026    0.016   -0.043    0.000  3.599  0.028 
 H10 #20    C5 #8       2.731    0.374    0.709   -0.336    0.000  3.599  0.028 
 H10 #20    C7 #10      3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H11 #21    O2 #4       3.471   -0.033    0.020   -0.053    0.000  3.325  0.035 
 H11 #21    C2 #5       2.764    0.316    0.626   -0.311    0.000  3.599  0.028 
 H11 #21    C6 #9       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H11 #21    C7 #10      2.741    0.355    0.682   -0.327    0.000  3.599  0.028 
 H11 #21    H2 #12      2.308    0.204    0.426   -0.221    0.000  2.970  0.022 
 H11 #21    H5 #15      2.574    0.016    0.126   -0.109    0.000  2.970  0.022 
 H11 #21    H6 #16      3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H12 #22    S1 #1       3.880   -0.047    0.042   -0.088    0.000  3.841  0.047 
 H12 #22    O2 #4       2.718    0.141    0.403   -0.262    0.000  3.325  0.035 
 H12 #22    C2 #5       2.760    0.322    0.635   -0.313    0.000  3.599  0.028 
 H12 #22    C6 #9       2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H12 #22    C7 #10      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H12 #22    H2 #12      2.791   -0.018    0.047   -0.065    0.000  2.970  0.022 
 H12 #22    H8 #18      3.047   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H12 #22    H10 #20     2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H13 #23    C2 #5       3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H13 #23    C6 #9       2.694    0.449    0.815   -0.366    0.000  3.599  0.028 
 H13 #23    C7 #10      2.741    0.356    0.683   -0.328    0.000  3.599  0.028 
 H13 #23    H5 #15      3.145   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H13 #23    H6 #16      2.481    0.054    0.192   -0.139    0.000  2.970  0.022 
 H13 #23    H8 #18      2.435    0.081    0.238   -0.157    0.000  2.970  0.022 
 H13 #23    H10 #20     3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 O2G #24    C2 #5       2.851    0.949    1.779   -0.830   -7.980  3.771  0.068 
 O2G #24    C3 #6       4.360   -0.042    0.010   -0.052    0.000  3.771  0.068 
 O2G #24    C4 #7       3.025    0.385    0.953   -0.568    0.000  3.771  0.068 
 O2G #24    H1 #11      3.375   -0.035    0.029   -0.064    0.000  3.325  0.035 
 O2G #24    H2 #12      3.134   -0.029    0.075   -0.104    0.000  3.325  0.035 
 O2G #24    H3 #13      3.457   -0.033    0.021   -0.055    0.000  3.325  0.035 
 O2G #24    H4 #14      2.754    0.107    0.347   -0.240    0.000  3.325  0.035 
 C2G #25    O1 #2       2.962    0.483    1.095   -0.612  -11.577  3.747  0.067 
 C2G #25    O2 #4       2.851    0.949    1.779   -0.830   -7.980  3.771  0.068 
 C2G #25    C3 #6       3.981   -0.067    0.059   -0.126    0.000  3.938  0.068 
 C2G #25    C7 #10      4.492   -0.045    0.012   -0.057    0.000  3.938  0.068 
 C2G #25    H2 #12      2.628    0.612    1.041   -0.429    0.000  3.599  0.028 
 C2G #25    H3 #13      2.854    0.193    0.446   -0.253    0.000  3.599  0.028 
 C2G #25    H4 #14      2.859    0.188    0.438   -0.250    0.000  3.599  0.028 
 H3G #26    O2 #4       3.457   -0.033    0.021   -0.055    0.000  3.325  0.035 
 H3G #26    C2 #5       2.854    0.193    0.446   -0.253    0.000  3.599  0.028 
 H3G #26    C3 #6       2.960    0.099    0.299   -0.200    0.000  3.599  0.028 
 H3G #26    C6 #9       2.826    0.227    0.497   -0.270    0.000  3.599  0.028 
 H3G #26    C7 #10      3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H3G #26    H1 #11      2.473    0.058    0.199   -0.142    0.000  2.970  0.022 
 H3G #26    H7 #17      2.340    0.165    0.368   -0.203    0.000  2.970  0.022 
 H3G #26    H9 #19      2.028    0.989    1.494   -0.505    0.000  2.970  0.022 
 H3G #26    C2G #25     3.527   -0.028    0.036   -0.064    0.000  3.599  0.028 
 C3G #27    S1 #1       3.925   -0.119    0.236   -0.355    0.000  4.111  0.131 
 C3G #27    O1 #2       4.262   -0.045    0.012   -0.057    0.000  3.747  0.067 
 C3G #27    O2 #4       4.360   -0.042    0.010   -0.052    0.000  3.771  0.068 
 C3G #27    C2 #5       3.981   -0.067    0.059   -0.126    0.000  3.938  0.068 
 C3G #27    C4 #7       3.250    0.222    0.693   -0.472    0.000  3.938  0.068 
 C3G #27    H1 #11      2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 C3G #27    H3 #13      2.960    0.099    0.299   -0.200    0.000  3.599  0.028 
 C3G #27    H4 #14      3.601   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H2G #28    S1 #1       2.727    1.433    2.298   -0.865    0.000  3.841  0.047 
 H2G #28    O1 #2       2.499    0.455    0.876   -0.421    0.000  3.280  0.036 
 H2G #28    O2 #4       3.134   -0.029    0.075   -0.104    0.000  3.325  0.035 
 H2G #28    C2 #5       2.628    0.612    1.041   -0.429    0.000  3.599  0.028 
 H2G #28    C4 #7       3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H2G #28    H1 #11      2.432    0.083    0.241   -0.158    0.000  2.970  0.022 
 H2G #28    H2 #12      2.282    0.241    0.479   -0.238    0.000  2.970  0.022 
 C5G #29    S1 #1       4.318   -0.120    0.070   -0.190    0.000  4.111  0.131 
 C5G #29    O1 #2       4.287   -0.044    0.011   -0.055    0.000  3.747  0.067 
 C5G #29    C1 #3       3.959   -0.068    0.063   -0.131    0.000  3.938  0.068 
 C5G #29    O2G #24     3.024    0.387    0.956   -0.569    0.000  3.771  0.068 
 C5G #29    H2G #28     2.515    1.010    1.577   -0.567    0.000  3.599  0.028 
 C6G #30    S1 #1       4.448   -0.109    0.047   -0.156    0.000  4.111  0.131 
 C6G #30    C1 #3       3.490    0.006    0.304   -0.298    0.000  3.938  0.068 
 C6G #30    C4 #7       3.367    0.088    0.463   -0.376    0.000  3.938  0.068 
 C6G #30    H3 #13      2.826    0.227    0.497   -0.270    0.000  3.599  0.028 
 C6G #30    H4 #14      3.412   -0.024    0.055   -0.080    0.000  3.599  0.028 
 C6G #30    O2G #24     2.841    0.998    1.848   -0.851    0.000  3.771  0.068 
 C6G #30    H2G #28     3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 C7G #31    C1 #3       3.070    0.610    1.291   -0.681    0.000  3.938  0.068 
 C7G #31    C2 #5       4.492   -0.045    0.012   -0.057    0.000  3.938  0.068 
 C7G #31    C4 #7       3.585   -0.031    0.219   -0.250    0.000  3.938  0.068 
 C7G #31    H1 #11      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 C7G #31    H3 #13      3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 C7G #31    O2G #24     3.796   -0.068    0.062   -0.130    0.000  3.771  0.068 
 C7G #31    H2G #28     2.880    0.166    0.405   -0.239    0.000  3.599  0.028 
 H11G #32   O2G #24     3.471   -0.033    0.020   -0.053    0.000  3.325  0.035 
 H11G #32   C2G #25     2.764    0.316    0.626   -0.311    0.000  3.599  0.028 
 H11G #32   H2G #28     2.308    0.204    0.426   -0.221    0.000  2.970  0.022 
 H11G #32   C6G #30     3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H11G #32   C7G #31     2.741    0.355    0.682   -0.327    0.000  3.599  0.028 
 H12G #33   S1 #1       3.880   -0.047    0.042   -0.088    0.000  3.841  0.047 
 H12G #33   O2G #24     2.718    0.141    0.403   -0.262    0.000  3.325  0.035 
 H12G #33   C2G #25     2.760    0.322    0.635   -0.313    0.000  3.599  0.028 
 H12G #33   H2G #28     2.792   -0.018    0.047   -0.065    0.000  2.970  0.022 
 H12G #33   C6G #30     2.735    0.366    0.698   -0.332    0.000  3.599  0.028 
 H12G #33   C7G #31     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H13G #34   C2G #25     3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H13G #34   C6G #30     2.694    0.449    0.815   -0.366    0.000  3.599  0.028 
 H13G #34   C7G #31     2.741    0.356    0.683   -0.328    0.000  3.599  0.028 
 H8G #35    C2G #25     3.555   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H8G #35    C5G #29     2.679    0.482    0.861   -0.379    0.000  3.599  0.028 
 H8G #35    C7G #31     2.756    0.329    0.646   -0.317    0.000  3.599  0.028 
 H8G #35    H12G #33    3.047   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H8G #35    H13G #34    2.435    0.081    0.238   -0.157    0.000  2.970  0.022 
 H9G #36    C1 #3       3.328   -0.019    0.075   -0.094    0.000  3.599  0.028 
 H9G #36    C4 #7       2.755    0.331    0.648   -0.317    0.000  3.599  0.028 
 H9G #36    H3 #13      2.028    0.989    1.494   -0.505    0.000  2.970  0.022 
 H9G #36    H4 #14      2.811   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H9G #36    O2G #24     3.211   -0.034    0.055   -0.089    0.000  3.325  0.035 
 H9G #36    C2G #25     2.944    0.110    0.317   -0.207    0.000  3.599  0.028 
 H9G #36    C5G #29     3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H9G #36    C7G #31     2.807    0.251    0.532   -0.281    0.000  3.599  0.028 
 H10G #37   S1 #1       4.041   -0.043    0.025   -0.068    0.000  3.841  0.047 
 H10G #37   C1 #3       3.885   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H10G #37   C4 #7       3.752   -0.026    0.016   -0.043    0.000  3.599  0.028 
 H10G #37   O2G #24     2.518    0.482    0.909   -0.427    0.000  3.325  0.035 
 H10G #37   C2G #25     2.858    0.189    0.439   -0.250    0.000  3.599  0.028 
 H10G #37   C5G #29     2.731    0.374    0.709   -0.336    0.000  3.599  0.028 
 H10G #37   C7G #31     3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H10G #37   H12G #33    2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H10G #37   H13G #34    3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5G #38    C1 #3       3.179    0.005    0.131   -0.126    0.000  3.599  0.028 
 H5G #38    H1 #11      2.602    0.009    0.111   -0.102    0.000  2.970  0.022 
 H5G #38    C2G #25     2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H5G #38    H2G #28     2.671   -0.005    0.081   -0.086    0.000  2.970  0.022 
 H5G #38    C5G #29     2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H5G #38    C6G #30     3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H5G #38    H11G #32    2.574    0.016    0.126   -0.109    0.000  2.970  0.022 
 H5G #38    H13G #34    3.145   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H6G #39    C2G #25     3.527   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H6G #39    C5G #29     2.693    0.450    0.816   -0.367    0.000  3.599  0.028 
 H6G #39    C6G #30     2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H6G #39    H11G #32    3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H6G #39    H13G #34    2.481    0.054    0.192   -0.139    0.000  2.970  0.022 
 H6G #39    H8G #35     2.558    0.021    0.136   -0.114    0.000  2.970  0.022 
 H7G #40    C1 #3       2.858    0.189    0.440   -0.251    0.000  3.599  0.028 
 H7G #40    C4 #7       3.018    0.064    0.240   -0.176    0.000  3.599  0.028 
 H7G #40    H1 #11      2.421    0.091    0.253   -0.163    0.000  2.970  0.022 
 H7G #40    H3 #13      2.340    0.165    0.368   -0.203    0.000  2.970  0.022 
 H7G #40    C2G #25     2.902    0.145    0.373   -0.227    0.000  3.599  0.028 
 H7G #40    C5G #29     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H7G #40    C6G #30     2.779    0.291    0.591   -0.300    0.000  3.599  0.028 
 H7G #40    H8G #35     3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7G #40    H9G #36     2.624    0.004    0.100   -0.097    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SAWKEG10

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    C2 #4        64
 C3 #5        63    N3 #6         8    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 H1 #13        5    H2 #14        5    H3 #15       23    H4 #16       23
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    C2 #4       C5B 
 C3 #5       C5A    N3 #6       NR     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 H1 #13      HC     H2 #14      HC     H3 #15      HNR    H4 #16      HNR 
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.719    N2 #2     -0.707    C1 #3      0.235    C2 #4     -0.150
 C3 #5     -0.302    N3 #6     -0.869    C4 #7      0.054    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.150    C8 #11    -0.150    C9 #12    -0.150
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.360    H4 #16     0.360
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.150    H8 #20     0.150
 H9 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -41.22035
 
 Bond Stretching          2.14029
 Angle Bending            2.67570
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.17581
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       34.81851
     vdW Attraction     -16.99770
     Net vdW             17.82081
 Electrostatic          -64.03296
 
     RMS gradient =  2.35E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.328    1.339   -0.011     0.050     5.513
 N1 #1      C3 #5         39   63     0      1.356    1.364   -0.008     0.033     6.301
 N1 #1      N3 #6         39    8     0      1.391    1.408   -0.017     0.072     3.435
 N2 #2      C1 #3         65   64     0      1.346    1.335    0.011     0.066     8.258
 C1 #3      C2 #4         64   64     0      1.424    1.418    0.006     0.011     4.313
 C1 #3      C4 #7         64   37     1      1.469    1.432    0.037     0.493     5.265
 C2 #4      C3 #5         64   63     0      1.374    1.377   -0.003     0.005     7.118
 C2 #4      H1 #13        64    5     0      1.080    1.080    0.000     0.000     5.506
 C3 #5      H2 #14        63    5     0      1.080    1.080    0.000     0.000     5.531
 N3 #6      H3 #15         8   23     0      1.017    1.019   -0.002     0.002     6.490
 N3 #6      H4 #16         8   23     0      1.017    1.019   -0.002     0.002     6.490
 C4 #7      C5 #8         37   37     0      1.404    1.374    0.030     0.348     5.573
 C4 #7      C9 #12        37   37     0      1.403    1.374    0.029     0.324     5.573
 C5 #8      C6 #9         37   37     0      1.398    1.374    0.024     0.216     5.573
 C5 #8      H5 #17        37    5     0      1.088    1.084    0.004     0.008     5.306
 C6 #9      C7 #10        37   37     0      1.392    1.374    0.018     0.127     5.573
 C6 #9      H6 #18        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #10     C8 #11        37   37     0      1.393    1.374    0.019     0.135     5.573
 C7 #10     H7 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #11     C9 #12        37   37     0      1.399    1.374    0.025     0.239     5.573
 C8 #11     H8 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #12     H9 #21        37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.1403


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    65   39   63    0     113.895    112.087      1.808      0.091      1.284
 N2   N1 #1      N3    65   39    8    0     121.915    127.145     -5.230      0.657      1.057
 C3   N1 #1      N3    63   39    8    0     124.190    124.868     -0.678      0.010      1.000
 N1   N2 #2      C1    39   65   64    0     105.007    101.550      3.457      0.444      1.738
 N2   C1 #3      C2    65   64   64    0     109.948    113.570     -3.622      0.270      0.916
 N2   C1 #3      C4    65   64   37    1     121.639    122.866     -1.227      0.031      0.942
 C2   C1 #3      C4    64   64   37    1     128.413    128.673     -0.260      0.001      0.772
 C1   C2 #4      C3    64   64   63    0     105.427    108.239     -2.812      0.153      0.866
 C1   C2 #4      H1    64   64    5    0     128.450    127.405      1.045      0.013      0.546
 C3   C2 #4      H1    63   64    5    0     126.122    126.170     -0.048      0.000      0.501
 N1   C3 #5      C2    39   63   64    0     105.723    107.255     -1.532      0.042      0.813
 N1   C3 #5      H2    39   63    5    0     121.808    121.127      0.681      0.006      0.617
 C2   C3 #5      H2    64   63    5    0     132.470    131.721      0.749      0.007      0.577
 N1   N3 #6      H3    39    8   23    0     107.883    111.820     -3.937      0.264      0.757
 N1   N3 #6      H4    39    8   23    0     107.883    111.820     -3.937      0.264      0.757
 H3   N3 #6      H4    23    8   23    0     104.070    105.998     -1.928      0.049      0.595
 C1   C4 #7      C5    64   37   37    1     120.431    118.973      1.458      0.042      0.912
 C1   C4 #7      C9    64   37   37    1     121.343    118.973      2.370      0.110      0.912
 C5   C4 #7      C9    37   37   37    0     118.227    119.977     -1.750      0.045      0.669
 C4   C5 #8      C6    37   37   37    0     120.994    119.977      1.017      0.015      0.669
 C4   C5 #8      H5    37   37    5    0     120.184    120.571     -0.387      0.002      0.563
 C6   C5 #8      H5    37   37    5    0     118.822    120.571     -1.749      0.038      0.563
 C5   C6 #9      C7    37   37   37    0     120.010    119.977      0.033      0.000      0.669
 C5   C6 #9      H6    37   37    5    0     119.821    120.571     -0.750      0.007      0.563
 C7   C6 #9      H6    37   37    5    0     120.169    120.571     -0.402      0.002      0.563
 C6   C7 #10     C8    37   37   37    0     119.815    119.977     -0.162      0.000      0.669
 C6   C7 #10     H7    37   37    5    0     120.055    120.571     -0.516      0.003      0.563
 C8   C7 #10     H7    37   37    5    0     120.130    120.571     -0.441      0.002      0.563
 C7   C8 #11     C9    37   37   37    0     120.173    119.977      0.196      0.001      0.669
 C7   C8 #11     H8    37   37    5    0     119.915    120.571     -0.656      0.005      0.563
 C9   C8 #11     H8    37   37    5    0     119.912    120.571     -0.659      0.005      0.563
 C4   C9 #12     C8    37   37   37    0     120.781    119.977      0.804      0.009      0.669
 C4   C9 #12     H9    37   37    5    0     121.146    120.571      0.575      0.004      0.563
 C8   C9 #12     H9    37   37    5    0     118.073    120.571     -2.498      0.078      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.6757


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    65   39   63    0     113.895      1.808     -0.011     -0.025      0.506
 C3   N1 #1      N2    63   39   65    0     113.895      1.808     -0.008     -0.029      0.741
 N2   N1 #1      N3    65   39    8    0     121.915     -5.230     -0.011      0.044      0.300
 N3   N1 #1      N2     8   39   65    0     121.915     -5.230     -0.017      0.066      0.300
 C3   N1 #1      N3    63   39    8    0     124.190     -0.678     -0.008      0.004      0.300
 N3   N1 #1      C3     8   39   63    0     124.190     -0.678     -0.017      0.009      0.300
 N1   N2 #2      C1    39   65   64    0     105.007      3.457     -0.011     -0.051      0.528
 C1   N2 #2      N1    64   65   39    0     105.007      3.457      0.011      0.059      0.644
 N2   C1 #3      C2    65   64   64    0     109.948     -3.622      0.011     -0.039      0.403
 C2   C1 #3      N2    64   64   65    0     109.948     -3.622      0.006     -0.004      0.079
 N2   C1 #3      C4    65   64   37    1     121.639     -1.227      0.011     -0.010      0.300
 C4   C1 #3      N2    37   64   65    1     121.639     -1.227      0.037     -0.035      0.300
 C2   C1 #3      C4    64   64   37    1     128.413     -0.260      0.006     -0.001      0.300
 C4   C1 #3      C2    37   64   64    1     128.413     -0.260      0.037     -0.007      0.300
 C1   C2 #4      C3    64   64   63    0     105.427     -2.812      0.006     -0.001      0.030
 C3   C2 #4      C1    63   64   64    0     105.427     -2.812     -0.003      0.004      0.206
 C1   C2 #4      H1    64   64    5    0     128.450      1.045      0.006      0.006      0.369
 H1   C2 #4      C1     5   64   64    0     128.450      1.045      0.000      0.000      0.085
 C3   C2 #4      H1    63   64    5    0     126.122     -0.048     -0.003      0.000      0.345
 H1   C2 #4      C3     5   64   63    0     126.122     -0.048      0.000      0.000      0.086
 N1   C3 #5      C2    39   63   64    0     105.723     -1.532     -0.008      0.014      0.422
 C2   C3 #5      N1    64   63   39    0     105.723     -1.532     -0.003      0.005      0.409
 N1   C3 #5      H2    39   63    5    0     121.808      0.681     -0.008     -0.009      0.654
 H2   C3 #5      N1     5   63   39    0     121.808      0.681      0.000      0.000      0.009
 C2   C3 #5      H2    64   63    5    0     132.470      0.749     -0.003     -0.002      0.370
 H2   C3 #5      C2     5   63   64    0     132.470      0.749      0.000      0.000      0.055
 N1   N3 #6      H3    39    8   23    0     107.883     -3.937     -0.017      0.050      0.300
 H3   N3 #6      N1    23    8   39    0     107.883     -3.937     -0.002      0.002      0.100
 N1   N3 #6      H4    39    8   23    0     107.883     -3.937     -0.017      0.050      0.300
 H4   N3 #6      N1    23    8   39    0     107.883     -3.937     -0.002      0.002      0.100
 H3   N3 #6      H4    23    8   23    0     104.070     -1.928     -0.002      0.002      0.190
 H4   N3 #6      H3    23    8   23    0     104.070     -1.928     -0.002      0.002      0.190
 C1   C4 #7      C5    64   37   37    2     120.431      1.458      0.037      0.041      0.300
 C5   C4 #7      C1    37   37   64    2     120.431      1.458      0.030      0.033      0.300
 C1   C4 #7      C9    64   37   37    2     121.343      2.370      0.037      0.067      0.300
 C9   C4 #7      C1    37   37   64    2     121.343      2.370      0.029      0.052      0.300
 C5   C4 #7      C9    37   37   37    0     118.227     -1.750      0.030      0.055     -0.411
 C9   C4 #7      C5    37   37   37    0     118.227     -1.750      0.029      0.053     -0.411
 C4   C5 #8      C6    37   37   37    0     120.994      1.017      0.030     -0.032     -0.411
 C6   C5 #8      C4    37   37   37    0     120.994      1.017      0.024     -0.025     -0.411
 C4   C5 #8      H5    37   37    5    0     120.184     -0.387      0.030     -0.007      0.250
 H5   C5 #8      C4     5   37   37    0     120.184     -0.387      0.004     -0.001      0.279
 C6   C5 #8      H5    37   37    5    0     118.822     -1.749      0.024     -0.026      0.250
 H5   C5 #8      C6     5   37   37    0     118.822     -1.749      0.004     -0.005      0.279
 C5   C6 #9      C7    37   37   37    0     120.010      0.033      0.024     -0.001     -0.411
 C7   C6 #9      C5    37   37   37    0     120.010      0.033      0.018     -0.001     -0.411
 C5   C6 #9      H6    37   37    5    0     119.821     -0.750      0.024     -0.011      0.250
 H6   C6 #9      C5     5   37   37    0     119.821     -0.750      0.003     -0.001      0.279
 C7   C6 #9      H6    37   37    5    0     120.169     -0.402      0.018     -0.005      0.250
 H6   C6 #9      C7     5   37   37    0     120.169     -0.402      0.003     -0.001      0.279
 C6   C7 #10     C8    37   37   37    0     119.815     -0.162      0.018      0.003     -0.411
 C8   C7 #10     C6    37   37   37    0     119.815     -0.162      0.019      0.003     -0.411
 C6   C7 #10     H7    37   37    5    0     120.055     -0.516      0.018     -0.006      0.250
 H7   C7 #10     C6     5   37   37    0     120.055     -0.516      0.003     -0.001      0.279
 C8   C7 #10     H7    37   37    5    0     120.130     -0.441      0.019     -0.005      0.250
 H7   C7 #10     C8     5   37   37    0     120.130     -0.441      0.003     -0.001      0.279
 C7   C8 #11     C9    37   37   37    0     120.173      0.196      0.019     -0.004     -0.411
 C9   C8 #11     C7    37   37   37    0     120.173      0.196      0.025     -0.005     -0.411
 C7   C8 #11     H8    37   37    5    0     119.915     -0.656      0.019     -0.008      0.250
 H8   C8 #11     C7     5   37   37    0     119.915     -0.656      0.003     -0.001      0.279
 C9   C8 #11     H8    37   37    5    0     119.912     -0.659      0.025     -0.010      0.250
 H8   C8 #11     C9     5   37   37    0     119.912     -0.659      0.003     -0.001      0.279
 C4   C9 #12     C8    37   37   37    0     120.781      0.804      0.029     -0.024     -0.411
 C8   C9 #12     C4    37   37   37    0     120.781      0.804      0.025     -0.021     -0.411
 C4   C9 #12     H9    37   37    5    0     121.146      0.575      0.029      0.011      0.250
 H9   C9 #12     C4     5   37   37    0     121.146      0.575      0.002      0.001      0.279
 C8   C9 #12     H9    37   37    5    0     118.073     -2.498      0.025     -0.039      0.250
 H9   C9 #12     C8     5   37   37    0     118.073     -2.498      0.002     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1758


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C3   N3 #6         65 39 63  8         0.000       0.000      0.020
 N2   N1   N3   C3 #5         65 39  8 63         0.000       0.000      0.020
 C3   N1   N3   N2 #2         63 39  8 65         0.000       0.000      0.020
 N2   C1   C2   C4 #7         65 64 64 37         0.000       0.000      0.040
 N2   C1   C4   C2 #4         65 64 37 64         0.000       0.000      0.040
 C2   C1   C4   N2 #2         64 64 37 65         0.000       0.000      0.040
 C1   C2   C3   H1 #13        64 64 63  5         0.000       0.000      0.006
 C1   C2   H1   C3 #5         64 64  5 63         0.000       0.000      0.006
 C3   C2   H1   C1 #3         63 64  5 64         0.000       0.000      0.006
 N1   C3   C2   H2 #14        39 63 64  5         0.000       0.000      0.019
 N1   C3   H2   C2 #4         39 63  5 64         0.000       0.000      0.019
 C2   C3   H2   N1 #1         64 63  5 39         0.000       0.000      0.019
 N1   N3   H3   H4 #16        39  8 23 23        62.029       0.000      0.000
 N1   N3   H4   H3 #15        39  8 23 23       -62.029       0.000      0.000
 H3   N3   H4   N1 #1         23  8 23 39        60.056       0.000      0.000
 C1   C4   C5   C9 #12        64 37 37 37         0.000       0.000      0.035
 C1   C4   C9   C5 #8         64 37 37 37         0.000       0.000      0.035
 C5   C4   C9   C1 #3         37 37 37 64         0.000       0.000      0.035
 C4   C5   C6   H5 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #18        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #10        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #8         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #19        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #11        37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #9         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H8 #20        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #12        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #10        37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H9 #21        37 37 37  5         0.000       0.000      0.015
 C4   C9   H9   C8 #11        37 37  5 37         0.000       0.000      0.015
 C8   C9   H9   C4 #7         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C2       39  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #2      C1 #3      C4       39  65  64  37     0    -180.000     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      C1       39  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      H1       39  63  64   5     0     179.999     0.000   0.000   7.000   0.000
 N2   N1 #1      C3 #5      C2       65  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 N2   N1 #1      C3 #5      H2       65  39  63   5     0    -180.000     0.000   0.000   4.000   0.000
 N2   N1 #1      N3 #6      H3       65  39   8  23     0      55.935     0.000   0.000   0.000   0.000
 N2   N1 #1      N3 #6      H4       65  39   8  23     0     -55.936     0.000   0.000   0.000   0.000
 N2   C1 #3      C2 #4      C3       65  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 N2   C1 #3      C2 #4      H1       65  64  64   5     0    -180.000     0.000   0.000   7.000   0.000
 N2   C1 #3      C4 #7      C5       65  64  37  37     1       0.000     0.000   0.000   1.800   0.000
 N2   C1 #3      C4 #7      C9       65  64  37  37     1     180.000     0.000   0.000   1.800   0.000
 C1   N2 #2      N1 #1      C3       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C1   N2 #2      N1 #1      N3       64  65  39   8     0    -180.000     0.000   0.000   4.000   0.000
 C1   C2 #4      C3 #5      H2       64  64  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C4 #7      C5 #8      C6       64  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C4 #7      C5 #8      H5       64  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C4 #7      C9 #12     C8       64  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C4 #7      C9 #12     H9       64  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #3      C4 #7      C5       64  64  37  37     1     180.000     0.000   0.000   1.800   0.000
 C2   C1 #3      C4 #7      C9       64  64  37  37     1       0.000     0.000   0.000   1.800   0.000
 C2   C3 #5      N1 #1      N3       64  63  39   8     0     180.000     0.000   0.000   4.000   0.000
 C3   N1 #1      N3 #6      H3       63  39   8  23     0    -124.064     0.000   0.000   0.000   0.000
 C3   N1 #1      N3 #6      H4       63  39   8  23     0     124.064     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #3      C4       63  64  64  37     0     180.000     0.000   0.000   7.000   0.000
 N3   N1 #1      C3 #5      H2        8  39  63   5     0       0.000     0.000   0.000   4.000   0.000
 C4   C1 #3      C2 #4      H1       37  64  64   5     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C9 #12     C8 #11     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C9 #12     C8 #11     H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #7      C9 #12     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #7      C9 #12     H9       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H9       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C4 #7      C5 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 H1   C2 #4      C3 #5      H2        5  64  63   5     0      -0.001     0.000   0.000   7.000   0.000
 H5   C5 #8      C6 #9      H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #9      C7 #10     H7        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H7   C7 #10     C8 #11     H8        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H8   C8 #11     C9 #12     H9        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -46.212    17.821    34.819   -16.998   -64.033     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #6      C1 #3       3.460    0.146    0.574   -0.428  -14.478  4.115  0.069 
 N3 #6      C2 #4       3.524    0.085    0.465   -0.380    9.084  4.115  0.069 
 C4 #7      N1 #1       3.532    0.065    0.426   -0.361    2.698  4.095  0.069 
 C4 #7      C3 #5       3.665    0.032    0.358   -0.326   -1.092  4.193  0.068 
 C5 #8      N1 #1       4.183   -0.067    0.052   -0.120   -8.456  4.095  0.069 
 C5 #8      N2 #2       2.887    1.989    3.207   -1.219    8.989  4.055  0.068 
 C5 #8      C2 #4       3.848   -0.039    0.199   -0.237    1.437  4.193  0.068 
 C5 #8      C3 #5       4.686   -0.049    0.016   -0.065    3.172  4.193  0.068 
 C6 #9      N2 #2       4.285   -0.061    0.033   -0.095    8.121  4.055  0.068 
 C6 #9      C1 #3       3.782   -0.020    0.246   -0.266   -2.289  4.193  0.068 
 C7 #10     C1 #3       4.287   -0.066    0.051   -0.117   -2.697  4.193  0.068 
 C7 #10     C4 #7       2.817    3.663    5.423   -1.761   -0.704  4.193  0.068 
 C8 #11     C1 #3       3.788   -0.022    0.241   -0.263   -2.285  4.193  0.068 
 C8 #11     C2 #4       4.484   -0.059    0.028   -0.087    1.648  4.193  0.068 
 C8 #11     C5 #8       2.784    4.116    6.015   -1.899    1.978  4.193  0.068 
 C9 #12     N1 #1       4.616   -0.048    0.014   -0.063   -7.671  4.095  0.069 
 C9 #12     N2 #2       3.733   -0.041    0.192   -0.233    6.980  4.055  0.068 
 C9 #12     C2 #4       3.085    1.348    2.335   -0.987    1.787  4.193  0.068 
 C9 #12     C3 #5       4.393   -0.063    0.037   -0.100    3.381  4.193  0.068 
 C9 #12     C6 #9       2.788    4.053    5.934   -1.880    1.974  4.193  0.068 
 H1 #13     N1 #1       3.224    0.002    0.125   -0.124    8.199  3.633  0.028 
 H1 #13     N2 #2       3.314   -0.021    0.074   -0.095   -7.850  3.563  0.030 
 H1 #13     C4 #7       3.024    0.155    0.369   -0.214    0.656  3.793  0.025 
 H1 #13     C9 #12      2.999    0.177    0.403   -0.225   -2.450  3.793  0.025 
 H2 #14     N2 #2       3.257   -0.015    0.092   -0.107   -7.985  3.563  0.030 
 H2 #14     C1 #3       3.296    0.016    0.139   -0.123    2.621  3.793  0.025 
 H2 #14     N3 #6       2.716    0.506    0.893   -0.387  -11.735  3.667  0.028 
 H2 #14     H1 #13      2.741   -0.014    0.059   -0.073    2.008  2.970  0.022 
 H3 #15     N2 #2       2.602   -0.017    0.017   -0.035  -23.893  2.602  0.017 
 H3 #15     C3 #5       3.080   -0.011    0.109   -0.120   -8.639  3.403  0.031 
 H4 #16     N2 #2       2.602   -0.017    0.017   -0.035  -23.893  2.602  0.017 
 H4 #16     C3 #5       3.080   -0.011    0.109   -0.120   -8.639  3.403  0.031 
 H5 #17     N1 #1       3.884   -0.025    0.012   -0.037    9.100  3.633  0.028 
 H5 #17     N2 #2       2.562    0.780    1.281   -0.502  -13.481  3.563  0.030 
 H5 #17     C1 #3       2.716    0.676    1.102   -0.426    3.172  3.793  0.025 
 H5 #17     C7 #10      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #17     C8 #11      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H5 #17     C9 #12      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #18     C4 #7       3.419   -0.007    0.090   -0.097    0.581  3.793  0.025 
 H6 #18     C8 #11      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #18     C9 #12      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #18     H5 #17      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H7 #19     C4 #7       3.904   -0.024    0.017   -0.041    0.680  3.793  0.025 
 H7 #19     C5 #8       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #19     C9 #12      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #19     H6 #18      2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H8 #20     C4 #7       3.418   -0.007    0.090   -0.097    0.582  3.793  0.025 
 H8 #20     C5 #8       3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H8 #20     C6 #9       3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H8 #20     H7 #19      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H9 #21     C1 #3       2.749    0.587    0.981   -0.394    3.134  3.793  0.025 
 H9 #21     C2 #4       2.786    0.499    0.860   -0.362   -2.634  3.793  0.025 
 H9 #21     C5 #8       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H9 #21     C6 #9       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H9 #21     C7 #10      3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H9 #21     H1 #13      2.337    0.169    0.373   -0.204    3.130  2.970  0.022 
 H9 #21     H8 #20      2.452    0.070    0.220   -0.150    2.239  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEBPEU01

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        55    C1 #2        57    N2 #3        55    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 H1 #13       36    H2 #14       36    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5    H12 #24       5
 H13 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NCN+   C1 #2       CNN+   N2 #3       NCN+   C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 H1 #13      HNN+   H2 #14      HNN+   H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC     H12 #24     HC  
 H13 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.794    C1 #2      0.604    N2 #3     -0.794    C2 #4      0.489
 C3 #5      0.489    C4 #6      0.248    C5 #7     -0.143    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 H1 #13     0.450    H2 #14     0.450    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.150    H10 #22    0.150    H11 #23    0.150    H12 #24    0.150
 H13 #25    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.500    C1 #2      0.000    N2 #3      0.500    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     60.07828
 
 Bond Stretching          2.09548
 Angle Bending           10.55394
 Out-of-Plane Bending     0.01840
 Stretch-Bend            -0.15862
 Bond Torsion
     Rotatable Bonds      0.42265
     Ring Bonds           2.32127
     Total Torsion        2.74393
 Nonbonded
     vdW Repulsion       35.10918
     vdW Attraction     -18.93365
     Net vdW             16.17552
 Electrostatic           28.64962
 
     RMS gradient =  2.08E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         55   57     0      1.319    1.319    0.000     0.000     7.227
 N1 #1      C3 #5         55    1     0      1.468    1.454    0.014     0.066     4.646
 N1 #1      H1 #13        55   36     0      1.017    1.014    0.003     0.006     6.744
 C1 #2      N2 #3         57   55     0      1.320    1.319    0.001     0.000     7.227
 C1 #2      C4 #6         57    1     0      1.484    1.461    0.023     0.168     4.669
 N2 #3      C2 #4         55    1     0      1.472    1.454    0.018     0.107     4.646
 N2 #3      H2 #14        55   36     0      1.014    1.014    0.000     0.000     6.744
 C2 #4      C3 #5          1    1     0      1.539    1.508    0.031     0.276     4.258
 C2 #4      H3 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #4      H4 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #5      H5 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #5      H6 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #6      C5 #7          1   37     0      1.509    1.486    0.023     0.184     4.957
 C4 #6      H7 #19         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #6      H8 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C5 #7      C6 #8         37   37     0      1.402    1.374    0.028     0.306     5.573
 C5 #7      C10 #12       37   37     0      1.402    1.374    0.028     0.306     5.573
 C6 #8      C7 #9         37   37     0      1.395    1.374    0.021     0.171     5.573
 C6 #8      H9 #21        37    5     0      1.089    1.084    0.005     0.008     5.306
 C7 #9      C8 #10        37   37     0      1.393    1.374    0.019     0.143     5.573
 C7 #9      H10 #22       37    5     0      1.088    1.084    0.004     0.007     5.306
 C8 #10     C9 #11        37   37     0      1.393    1.374    0.019     0.143     5.573
 C8 #10     H11 #23       37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #11     C10 #12       37   37     0      1.395    1.374    0.021     0.171     5.573
 C9 #11     H12 #24       37    5     0      1.088    1.084    0.004     0.007     5.306
 C10 #12    H13 #25       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     2.0955


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3    57   55    1    0     110.372    120.606    -10.234      1.847      0.751
 C1   N1 #1      H1    57   55   36    0     120.884    119.499      1.385      0.028      0.663
 C3   N1 #1      H1     1   55   36    0     128.744    126.448      2.296      0.035      0.307
 N1   C1 #2      N2    55   57   55    0     113.389    126.476    -13.087      3.503      0.855
 N1   C1 #2      C4    55   57    1    0     124.480    117.865      6.615      0.930      1.017
 N2   C1 #2      C4    55   57    1    0     122.131    117.865      4.266      0.394      1.017
 C1   N2 #3      C2    57   55    1    0     110.026    120.606    -10.580      1.979      0.751
 C1   N2 #3      H2    57   55   36    0     121.572    119.499      2.073      0.062      0.663
 C2   N2 #3      H2     1   55   36    0     128.402    126.448      1.954      0.025      0.307
 N2   C2 #4      C3    55    1    1    0     103.204    107.604     -4.400      0.503      1.150
 N2   C2 #4      H3    55    1    5    0     109.517    108.507      1.010      0.019      0.861
 N2   C2 #4      H4    55    1    5    0     109.517    108.507      1.010      0.019      0.861
 C3   C2 #4      H3     1    1    5    0     112.058    110.549      1.509      0.031      0.636
 C3   C2 #4      H4     1    1    5    0     112.059    110.549      1.510      0.031      0.636
 H3   C2 #4      H4     5    1    5    0     110.240    108.836      1.404      0.022      0.516
 N1   C3 #5      C2    55    1    1    0     103.009    107.604     -4.595      0.549      1.150
 N1   C3 #5      H5    55    1    5    0     109.613    108.507      1.106      0.023      0.861
 N1   C3 #5      H6    55    1    5    0     109.613    108.507      1.106      0.023      0.861
 C2   C3 #5      H5     1    1    5    0     112.056    110.549      1.507      0.031      0.636
 C2   C3 #5      H6     1    1    5    0     112.056    110.549      1.507      0.031      0.636
 H5   C3 #5      H6     5    1    5    0     110.243    108.836      1.407      0.022      0.516
 C1   C4 #6      C5    57    1   37    0     114.530    112.047      2.483      0.130      0.981
 C1   C4 #6      H7    57    1    5    0     108.983    110.420     -1.437      0.029      0.626
 C1   C4 #6      H8    57    1    5    0     108.983    110.420     -1.437      0.029      0.626
 C5   C4 #6      H7    37    1    5    0     109.126    109.491     -0.365      0.002      0.627
 C5   C4 #6      H8    37    1    5    0     109.125    109.491     -0.366      0.002      0.627
 H7   C4 #6      H8     5    1    5    0     105.726    108.836     -3.110      0.112      0.516
 C4   C5 #7      C6     1   37   37    0     120.374    120.419     -0.045      0.000      0.803
 C4   C5 #7      C10    1   37   37    0     120.374    120.419     -0.045      0.000      0.803
 C6   C5 #7      C10   37   37   37    0     119.188    119.977     -0.789      0.009      0.669
 C5   C6 #8      C7    37   37   37    0     120.292    119.977      0.315      0.001      0.669
 C5   C6 #8      H9    37   37    5    0     121.055    120.571      0.484      0.003      0.563
 C7   C6 #8      H9    37   37    5    0     118.650    120.571     -1.921      0.046      0.563
 C6   C7 #9      C8    37   37   37    0     120.099    119.977      0.122      0.000      0.669
 C6   C7 #9      H10   37   37    5    0     120.187    120.571     -0.384      0.002      0.563
 C8   C7 #9      H10   37   37    5    0     119.712    120.571     -0.859      0.009      0.563
 C7   C8 #10     C9    37   37   37    0     120.031    119.977      0.054      0.000      0.669
 C7   C8 #10     H11   37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C9   C8 #10     H11   37   37    5    0     119.982    120.571     -0.589      0.004      0.563
 C8   C9 #11     C10   37   37   37    0     120.098    119.977      0.121      0.000      0.669
 C8   C9 #11     H12   37   37    5    0     119.712    120.571     -0.859      0.009      0.563
 C10  C9 #11     H12   37   37    5    0     120.187    120.571     -0.384      0.002      0.563
 C5   C10 #12    C9    37   37   37    0     120.292    119.977      0.315      0.001      0.669
 C5   C10 #12    H13   37   37    5    0     121.054    120.571      0.483      0.003      0.563
 C9   C10 #12    H13   37   37    5    0     118.650    120.571     -1.921      0.046      0.563

     TOTAL ANGLE STRAIN ENERGY =    10.5539


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3    57   55    1    0     110.372    -10.234      0.000     -0.002      0.211
 C3   N1 #1      C1     1   55   57    0     110.372    -10.234      0.014     -0.061      0.166
 C1   N1 #1      H1    57   55   36    0     120.884      1.385      0.000      0.000      0.080
 H1   N1 #1      C1    36   55   57    0     120.884      1.385      0.003      0.001      0.093
 C3   N1 #1      H1     1   55   36    0     128.744      2.296      0.014      0.015      0.189
 H1   N1 #1      C3    36   55    1    0     128.744      2.296      0.003      0.001      0.033
 N1   C1 #2      N2    55   57   55    0     113.389    -13.087      0.000     -0.002      0.125
 N2   C1 #2      N1    55   57   55    0     113.389    -13.087      0.001     -0.003      0.125
 N1   C1 #2      C4    55   57    1    0     124.480      6.615      0.000      0.002      0.300
 C4   C1 #2      N1     1   57   55    0     124.480      6.615      0.023      0.114      0.300
 N2   C1 #2      C4    55   57    1    0     122.131      4.266      0.001      0.002      0.300
 C4   C1 #2      N2     1   57   55    0     122.131      4.266      0.023      0.074      0.300
 C1   N2 #3      C2    57   55    1    0     110.026    -10.580      0.001     -0.004      0.211
 C2   N2 #3      C1     1   55   57    0     110.026    -10.580      0.018     -0.080      0.166
 C1   N2 #3      H2    57   55   36    0     121.572      2.073      0.001      0.000      0.080
 H2   N2 #3      C1    36   55   57    0     121.572      2.073      0.000      0.000      0.093
 C2   N2 #3      H2     1   55   36    0     128.402      1.954      0.018      0.017      0.189
 H2   N2 #3      C2    36   55    1    0     128.402      1.954      0.000      0.000      0.033
 N2   C2 #4      C3    55    1    1    0     103.204     -4.400      0.018     -0.060      0.300
 C3   C2 #4      N2     1    1   55    0     103.204     -4.400      0.031     -0.103      0.300
 N2   C2 #4      H3    55    1    5    0     109.517      1.010      0.018      0.018      0.397
 H3   C2 #4      N2     5    1   55    0     109.517      1.010      0.000      0.000      0.030
 N2   C2 #4      H4    55    1    5    0     109.517      1.010      0.018      0.018      0.397
 H4   C2 #4      N2     5    1   55    0     109.517      1.010      0.000      0.000      0.030
 C3   C2 #4      H3     1    1    5    0     112.058      1.509      0.031      0.027      0.227
 H3   C2 #4      C3     5    1    1    0     112.058      1.509      0.000      0.000      0.070
 C3   C2 #4      H4     1    1    5    0     112.059      1.510      0.031      0.027      0.227
 H4   C2 #4      C3     5    1    1    0     112.059      1.510      0.000      0.000      0.070
 H3   C2 #4      H4     5    1    5    0     110.240      1.404      0.000      0.000      0.115
 H4   C2 #4      H3     5    1    5    0     110.240      1.404      0.000      0.000      0.115
 N1   C3 #5      C2    55    1    1    0     103.009     -4.595      0.014     -0.049      0.300
 C2   C3 #5      N1     1    1   55    0     103.009     -4.595      0.031     -0.107      0.300
 N1   C3 #5      H5    55    1    5    0     109.613      1.106      0.014      0.016      0.397
 H5   C3 #5      N1     5    1   55    0     109.613      1.106      0.000      0.000      0.030
 N1   C3 #5      H6    55    1    5    0     109.613      1.106      0.014      0.016      0.397
 H6   C3 #5      N1     5    1   55    0     109.613      1.106      0.000      0.000      0.030
 C2   C3 #5      H5     1    1    5    0     112.056      1.507      0.031      0.027      0.227
 H5   C3 #5      C2     5    1    1    0     112.056      1.507      0.000      0.000      0.070
 C2   C3 #5      H6     1    1    5    0     112.056      1.507      0.031      0.027      0.227
 H6   C3 #5      C2     5    1    1    0     112.056      1.507      0.000      0.000      0.070
 H5   C3 #5      H6     5    1    5    0     110.243      1.407      0.000      0.000      0.115
 H6   C3 #5      H5     5    1    5    0     110.243      1.407      0.000      0.000      0.115
 C1   C4 #6      C5    57    1   37    0     114.530      2.483      0.023      0.043      0.300
 C5   C4 #6      C1    37    1   57    0     114.530      2.483      0.023      0.043      0.300
 C1   C4 #6      H7    57    1    5    0     108.983     -1.437      0.023     -0.025      0.300
 H7   C4 #6      C1     5    1   57    0     108.983     -1.437      0.005     -0.002      0.100
 C1   C4 #6      H8    57    1    5    0     108.983     -1.437      0.023     -0.025      0.300
 H8   C4 #6      C1     5    1   57    0     108.983     -1.437      0.005     -0.002      0.100
 C5   C4 #6      H7    37    1    5    0     109.126     -0.365      0.023     -0.006      0.287
 H7   C4 #6      C5     5    1   37    0     109.126     -0.365      0.005      0.000      0.074
 C5   C4 #6      H8    37    1    5    0     109.125     -0.366      0.023     -0.006      0.287
 H8   C4 #6      C5     5    1   37    0     109.125     -0.366      0.005      0.000      0.074
 H7   C4 #6      H8     5    1    5    0     105.726     -3.110      0.005     -0.004      0.115
 H8   C4 #6      H7     5    1    5    0     105.726     -3.110      0.005     -0.004      0.115
 C4   C5 #7      C6     1   37   37    0     120.374     -0.045      0.023     -0.001      0.485
 C6   C5 #7      C4    37   37    1    0     120.374     -0.045      0.028     -0.001      0.311
 C4   C5 #7      C10    1   37   37    0     120.374     -0.045      0.023     -0.001      0.485
 C10  C5 #7      C4    37   37    1    0     120.374     -0.045      0.028     -0.001      0.311
 C6   C5 #7      C10   37   37   37    0     119.188     -0.789      0.028      0.023     -0.411
 C10  C5 #7      C6    37   37   37    0     119.188     -0.789      0.028      0.023     -0.411
 C5   C6 #8      C7    37   37   37    0     120.292      0.315      0.028     -0.009     -0.411
 C7   C6 #8      C5    37   37   37    0     120.292      0.315      0.021     -0.007     -0.411
 C5   C6 #8      H9    37   37    5    0     121.055      0.484      0.028      0.009      0.250
 H9   C6 #8      C5     5   37   37    0     121.055      0.484      0.005      0.002      0.279
 C7   C6 #8      H9    37   37    5    0     118.650     -1.921      0.021     -0.025      0.250
 H9   C6 #8      C7     5   37   37    0     118.650     -1.921      0.005     -0.006      0.279
 C6   C7 #9      C8    37   37   37    0     120.099      0.122      0.021     -0.003     -0.411
 C8   C7 #9      C6    37   37   37    0     120.099      0.122      0.019     -0.002     -0.411
 C6   C7 #9      H10   37   37    5    0     120.187     -0.384      0.021     -0.005      0.250
 H10  C7 #9      C6     5   37   37    0     120.187     -0.384      0.004     -0.001      0.279
 C8   C7 #9      H10   37   37    5    0     119.712     -0.859      0.019     -0.010      0.250
 H10  C7 #9      C8     5   37   37    0     119.712     -0.859      0.004     -0.003      0.279
 C7   C8 #10     C9    37   37   37    0     120.031      0.054      0.019     -0.001     -0.411
 C9   C8 #10     C7    37   37   37    0     120.031      0.054      0.019     -0.001     -0.411
 C7   C8 #10     H11   37   37    5    0     119.983     -0.588      0.019     -0.007      0.250
 H11  C8 #10     C7     5   37   37    0     119.983     -0.588      0.004     -0.002      0.279
 C9   C8 #10     H11   37   37    5    0     119.982     -0.589      0.019     -0.007      0.250
 H11  C8 #10     C9     5   37   37    0     119.982     -0.589      0.004     -0.002      0.279
 C8   C9 #11     C10   37   37   37    0     120.098      0.121      0.019     -0.002     -0.411
 C10  C9 #11     C8    37   37   37    0     120.098      0.121      0.021     -0.003     -0.411
 C8   C9 #11     H12   37   37    5    0     119.712     -0.859      0.019     -0.010      0.250
 H12  C9 #11     C8     5   37   37    0     119.712     -0.859      0.004     -0.003      0.279
 C10  C9 #11     H12   37   37    5    0     120.187     -0.384      0.021     -0.005      0.250
 H12  C9 #11     C10    5   37   37    0     120.187     -0.384      0.004     -0.001      0.279
 C5   C10 #12    C9    37   37   37    0     120.292      0.315      0.028     -0.009     -0.411
 C9   C10 #12    C5    37   37   37    0     120.292      0.315      0.021     -0.007     -0.411
 C5   C10 #12    H13   37   37    5    0     121.054      0.483      0.028      0.009      0.250
 H13  C10 #12    C5     5   37   37    0     121.054      0.483      0.005      0.002      0.279
 C9   C10 #12    H13   37   37    5    0     118.650     -1.921      0.021     -0.025      0.250
 H13  C10 #12    C9     5   37   37    0     118.650     -1.921      0.005     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1586


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   H1 #13        57 55  1 36         0.000       0.000      0.020
 C1   N1   H1   C3 #5         57 55 36  1         0.000       0.000      0.020
 C3   N1   H1   C1 #2          1 55 36 57         0.000       0.000      0.020
 N1   C1   N2   C4 #6         55 57 55  1         0.000       0.000      0.080
 N1   C1   C4   N2 #3         55 57  1 55         0.000       0.000      0.080
 N2   C1   C4   N1 #1         55 57  1 55         0.000       0.000      0.080
 C1   N2   C2   H2 #14        57 55  1 36         0.000       0.000      0.020
 C1   N2   H2   C2 #4         57 55 36  1         0.000       0.000      0.020
 C2   N2   H2   C1 #2          1 55 36 57         0.000       0.000      0.020
 C4   C5   C6   C10 #12        1 37 37 37        -2.534       0.006      0.040
 C4   C5   C10  C6 #8          1 37 37 37         2.534       0.006      0.040
 C6   C5   C10  C4 #6         37 37 37  1        -2.504       0.005      0.040
 C5   C6   C7   H9 #21        37 37 37  5        -0.551       0.000      0.015
 C5   C6   H9   C7 #9         37 37  5 37         0.555       0.000      0.015
 C7   C6   H9   C5 #7         37 37  5 37        -0.542       0.000      0.015
 C6   C7   C8   H10 #22       37 37 37  5        -0.554       0.000      0.015
 C6   C7   H10  C8 #10        37 37  5 37         0.554       0.000      0.015
 C8   C7   H10  C6 #8         37 37  5 37        -0.551       0.000      0.015
 C7   C8   C9   H11 #23       37 37 37  5        -0.668       0.000      0.015
 C7   C8   H11  C9 #11        37 37  5 37         0.668       0.000      0.015
 C9   C8   H11  C7 #9         37 37  5 37        -0.668       0.000      0.015
 C8   C9   C10  H12 #24       37 37 37  5        -0.554       0.000      0.015
 C8   C9   H12  C10 #12       37 37  5 37         0.552       0.000      0.015
 C10  C9   H12  C8 #10        37 37  5 37        -0.554       0.000      0.015
 C5   C10  C9   H13 #25       37 37 37  5         0.551       0.000      0.015
 C5   C10  H13  C9 #11        37 37  5 37        -0.555       0.000      0.015
 C9   C10  H13  C5 #7         37 37  5 37         0.542       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0184


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       55  57  55   1     5       0.000     0.000   0.000   4.800   0.000
 N1   C1 #2      N2 #3      H2       55  57  55  36     0    -180.000     0.000   0.273   8.025   0.692
 N1   C1 #2      C4 #6      C5       55  57   1  37     0       0.000     0.000   0.000   0.000   0.000
 N1   C1 #2      C4 #6      H7       55  57   1   5     0     122.537     0.000   0.000   0.000   0.000
 N1   C1 #2      C4 #6      H8       55  57   1   5     0    -122.537     0.000   0.000   0.000   0.000
 N1   C3 #5      C2 #4      N2       55   1   1  55     5       0.000     1.700   0.200  -0.800   1.500
 N1   C3 #5      C2 #4      H3       55   1   1   5     0    -117.731     0.299   0.000   0.000   0.300
 N1   C3 #5      C2 #4      H4       55   1   1   5     0     117.731     0.299   0.000   0.000   0.300
 C1   N1 #1      C3 #5      C2       57  55   1   1     5       0.000     0.000   0.000   0.000   0.000
 C1   N1 #1      C3 #5      H5       57  55   1   5     0    -119.437    -0.136   0.000  -0.058  -0.092
 C1   N1 #1      C3 #5      H6       57  55   1   5     0     119.437    -0.136   0.000  -0.058  -0.092
 C1   N2 #3      C2 #4      C3       57  55   1   1     5       0.000     0.000   0.000   0.000   0.000
 C1   N2 #3      C2 #4      H3       57  55   1   5     0     119.500    -0.136   0.000  -0.058  -0.092
 C1   N2 #3      C2 #4      H4       57  55   1   5     0    -119.500    -0.136   0.000  -0.058  -0.092
 C1   C4 #6      C5 #7      C6       57   1  37  37     0     -88.531     0.092   0.000   0.000   0.200
 C1   C4 #6      C5 #7      C10      57   1  37  37     0      88.531     0.092   0.000   0.000   0.200
 N2   C1 #2      N1 #1      C3       55  57  55   1     5       0.000     0.000   0.000   4.800   0.000
 N2   C1 #2      N1 #1      H1       55  57  55  36     0     180.000     0.000   0.273   8.025   0.692
 N2   C1 #2      C4 #6      C5       55  57   1  37     0    -180.000     0.000   0.000   0.000   0.000
 N2   C1 #2      C4 #6      H7       55  57   1   5     0     -57.463     0.000   0.000   0.000   0.000
 N2   C1 #2      C4 #6      H8       55  57   1   5     0      57.463     0.000   0.000   0.000   0.000
 N2   C2 #4      C3 #5      H5       55   1   1   5     0     117.731     0.299   0.000   0.000   0.300
 N2   C2 #4      C3 #5      H6       55   1   1   5     0    -117.731     0.299   0.000   0.000   0.300
 C2   N2 #3      C1 #2      C4        1  55  57   1     0    -180.000     0.000   0.000  10.000   0.000
 C2   C3 #5      N1 #1      H1        1   1  55  36     0    -180.000     0.000   0.000   0.000   0.000
 C3   N1 #1      C1 #2      C4        1  55  57   1     0    -180.000     0.000   0.000  10.000   0.000
 C3   C2 #4      N2 #3      H2        1   1  55  36     0    -180.000     0.000   0.000   0.000   0.000
 C4   C1 #2      N1 #1      H1        1  57  55  36     0       0.000     0.000   0.000  10.000   0.000
 C4   C1 #2      N2 #3      H2        1  57  55  36     0       0.000     0.000   0.000  10.000   0.000
 C4   C5 #7      C6 #8      C7        1  37  37  37     0     177.302     0.016   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H9        1  37  37   5     0      -3.340     0.024   0.000   7.000   0.000
 C4   C5 #7      C10 #12    C9        1  37  37  37     0    -177.302     0.016   0.000   7.000   0.000
 C4   C5 #7      C10 #12    H13       1  37  37   5     0       3.340     0.024   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0      -0.175     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H10      37  37  37   5     0     179.185     0.001   0.000   7.000   0.000
 C5   C10 #12    C9 #11     C8       37  37  37  37     0       0.175     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     H12      37  37  37   5     0    -179.185     0.001   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H7       37  37   1   5     0     149.009     0.094   0.000  -0.420   0.391
 C6   C5 #7      C4 #6      H8       37  37   1   5     0      33.929     0.025   0.000  -0.420   0.391
 C6   C5 #7      C10 #12    C9       37  37  37  37     0      -0.205     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    H13      37  37  37   5     0    -179.563     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0       0.142     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H11      37  37  37   5     0     179.371     0.001   0.000   7.000   0.000
 C7   C6 #8      C5 #7      C10      37  37  37  37     0       0.205     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.142     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H12      37  37  37   5     0     179.220     0.001   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H9       37  37  37   5     0    -179.547     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H13      37  37  37   5     0     179.547     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H10      37  37  37   5     0    -179.220     0.001   0.000   7.000   0.000
 C10  C5 #7      C4 #6      H7       37  37   1   5     0     -33.928     0.025   0.000  -0.420   0.391
 C10  C5 #7      C4 #6      H8       37  37   1   5     0    -149.009     0.094   0.000  -0.420   0.391
 C10  C5 #7      C6 #8      H9       37  37  37   5     0     179.562     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H11      37  37  37   5     0    -179.371     0.001   0.000   7.000   0.000
 H1   N1 #1      C3 #5      H5       36  55   1   5     0      60.563    -0.044   0.000  -0.058   0.084
 H1   N1 #1      C3 #5      H6       36  55   1   5     0     -60.563    -0.044   0.000  -0.058   0.084
 H2   N2 #3      C2 #4      H3       36  55   1   5     0     -60.500    -0.044   0.000  -0.058   0.084
 H2   N2 #3      C2 #4      H4       36  55   1   5     0      60.500    -0.044   0.000  -0.058   0.084
 H3   C2 #4      C3 #5      H5        5   1   1   5     0       0.000     0.598   0.284  -1.386   0.314
 H3   C2 #4      C3 #5      H6        5   1   1   5     0     124.538    -0.569   0.284  -1.386   0.314
 H4   C2 #4      C3 #5      H5        5   1   1   5     0    -124.538    -0.569   0.284  -1.386   0.314
 H4   C2 #4      C3 #5      H6        5   1   1   5     0       0.000     0.598   0.284  -1.386   0.314
 H9   C6 #8      C7 #9      H10       5  37  37   5     0      -0.188     0.000   0.000   7.000   0.000
 H10  C7 #9      C8 #10     H11       5  37  37   5     0       0.008     0.000   0.000   7.000   0.000
 H11  C8 #10     C9 #11     H12       5  37  37   5     0      -0.008     0.000   0.000   7.000   0.000
 H12  C9 #11     C10 #12    H13       5  37  37   5     0       0.188     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.7439


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    45.248    16.176    35.109   -18.934    28.650     0.423

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      C2 #4       3.714   -0.057    0.142   -0.199    8.048  3.938  0.068 
 C4 #6      C3 #5       3.727   -0.058    0.136   -0.194    8.021  3.938  0.068 
 C5 #7      N1 #1       2.872    1.593    2.645   -1.052    9.711  3.975  0.064 
 C5 #7      N2 #3       3.757   -0.055    0.131   -0.186    7.454  3.975  0.064 
 C5 #7      C3 #5       4.329   -0.059    0.030   -0.089   -5.326  4.075  0.067 
 C6 #8      N1 #1       3.480    0.027    0.333   -0.306   11.203  3.975  0.064 
 C6 #8      C1 #2       3.352    0.209    0.664   -0.455   -6.630  4.055  0.066 
 C6 #8      N2 #3       4.567   -0.041    0.010   -0.052    8.566  3.975  0.064 
 C7 #9      N1 #1       4.447   -0.047    0.015   -0.061    8.793  3.975  0.064 
 C7 #9      C1 #2       4.575   -0.046    0.014   -0.060   -6.503  4.055  0.066 
 C7 #9      C4 #6       3.810   -0.051    0.155   -0.207   -2.405  4.075  0.067 
 C8 #10     C4 #6       4.310   -0.060    0.032   -0.092   -2.839  4.075  0.067 
 C8 #10     C5 #7       2.801    3.873    5.699   -1.825    1.880  4.193  0.068 
 C9 #11     N1 #1       4.447   -0.047    0.015   -0.061    8.793  3.975  0.064 
 C9 #11     C1 #2       4.575   -0.046    0.014   -0.060   -6.503  4.055  0.066 
 C9 #11     C4 #6       3.810   -0.051    0.155   -0.207   -2.405  4.075  0.067 
 C9 #11     C6 #8       2.790    4.025    5.897   -1.872    1.973  4.193  0.068 
 C10 #12    N1 #1       3.480    0.027    0.333   -0.306   11.203  3.975  0.064 
 C10 #12    C1 #2       3.352    0.209    0.664   -0.455   -6.630  4.055  0.066 
 C10 #12    N2 #3       4.567   -0.041    0.010   -0.052    8.566  3.975  0.064 
 C10 #12    C7 #9       2.790    4.025    5.897   -1.872    1.973  4.193  0.068 
 H1 #13     N2 #3       3.153   -0.036    0.035   -0.071  -27.779  3.146  0.036 
 H1 #13     C2 #4       3.357   -0.032    0.024   -0.056   16.104  3.276  0.033 
 H1 #13     C4 #6       2.704    0.108    0.337   -0.230   10.111  3.276  0.033 
 H1 #13     C5 #7       2.516    0.587    1.029   -0.442   -8.357  3.403  0.031 
 H1 #13     C6 #8       2.958    0.021    0.177   -0.156   -7.451  3.403  0.031 
 H1 #13     C7 #9       3.686   -0.026    0.011   -0.037   -6.000  3.403  0.031 
 H1 #13     C9 #11      3.686   -0.026    0.011   -0.037   -6.000  3.403  0.031 
 H1 #13     C10 #12     2.958    0.021    0.177   -0.156   -7.451  3.403  0.031 
 H2 #14     N1 #1       3.154   -0.036    0.035   -0.071  -27.773  3.146  0.036 
 H2 #14     C3 #5       3.359   -0.032    0.024   -0.056   16.094  3.276  0.033 
 H2 #14     C4 #6       2.669    0.141    0.391   -0.250   10.243  3.276  0.033 
 H3 #15     N1 #1       3.102   -0.014    0.107   -0.121    0.000  3.409  0.033 
 H3 #15     C1 #2       3.016    0.051    0.221   -0.170    0.000  3.563  0.029 
 H3 #15     H2 #14      2.641   -0.018    0.043   -0.061    0.000  2.792  0.021 
 H4 #16     N1 #1       3.102   -0.014    0.107   -0.121    0.000  3.409  0.033 
 H4 #16     C1 #2       3.016    0.051    0.221   -0.170    0.000  3.563  0.029 
 H4 #16     H2 #14      2.641   -0.018    0.043   -0.061    0.000  2.792  0.021 
 H5 #17     C1 #2       3.018    0.050    0.219   -0.169    0.000  3.563  0.029 
 H5 #17     N2 #3       3.108   -0.015    0.104   -0.120    0.000  3.409  0.033 
 H5 #17     H1 #13      2.645   -0.018    0.042   -0.060    0.000  2.792  0.021 
 H5 #17     H3 #15      2.360    0.144    0.336   -0.192    0.000  2.970  0.022 
 H5 #17     H4 #16      2.964   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H6 #18     C1 #2       3.018    0.050    0.219   -0.169    0.000  3.563  0.029 
 H6 #18     N2 #3       3.108   -0.015    0.104   -0.120    0.000  3.409  0.033 
 H6 #18     H1 #13      2.645   -0.018    0.042   -0.060    0.000  2.792  0.021 
 H6 #18     H3 #15      2.964   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H6 #18     H4 #16      2.360    0.144    0.336   -0.192    0.000  2.970  0.022 
 H7 #19     N1 #1       3.189   -0.025    0.076   -0.101    0.000  3.409  0.033 
 H7 #19     N2 #3       2.747    0.172    0.439   -0.267    0.000  3.409  0.033 
 H7 #19     C6 #8       3.367    0.001    0.108   -0.107    0.000  3.793  0.025 
 H7 #19     C9 #11      4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H7 #19     C10 #12     2.665    0.834    1.314   -0.480    0.000  3.793  0.025 
 H7 #19     H2 #14      2.703   -0.020    0.032   -0.052    0.000  2.792  0.021 
 H8 #20     N1 #1       3.189   -0.025    0.076   -0.101    0.000  3.409  0.033 
 H8 #20     N2 #3       2.747    0.172    0.438   -0.267    0.000  3.409  0.033 
 H8 #20     C6 #8       2.665    0.834    1.314   -0.480    0.000  3.793  0.025 
 H8 #20     C7 #9       4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H8 #20     C10 #12     3.367    0.001    0.108   -0.107    0.000  3.793  0.025 
 H8 #20     H2 #14      2.703   -0.020    0.032   -0.052    0.000  2.792  0.021 
 H9 #21     N1 #1       3.676   -0.028    0.012   -0.040  -10.612  3.409  0.033 
 H9 #21     C1 #2       3.445   -0.028    0.044   -0.072    8.605  3.563  0.029 
 H9 #21     C4 #6       2.753    0.335    0.654   -0.319    3.312  3.599  0.028 
 H9 #21     C8 #10      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H9 #21     C9 #11      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H9 #21     C10 #12     3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H9 #21     H8 #20      2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H10 #22    C5 #7       3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H10 #22    C9 #11      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H10 #22    C10 #12     3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H10 #22    H9 #21      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H11 #23    C5 #7       3.889   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H11 #23    C6 #8       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #23    C10 #12     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #23    H10 #22     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H12 #24    C5 #7       3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H12 #24    C6 #8       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H12 #24    C7 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H12 #24    H11 #23     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H13 #25    N1 #1       3.676   -0.028    0.012   -0.040  -10.612  3.409  0.033 
 H13 #25    C1 #2       3.445   -0.028    0.044   -0.072    8.605  3.563  0.029 
 H13 #25    C4 #6       2.753    0.335    0.654   -0.319    3.312  3.599  0.028 
 H13 #25    C6 #8       3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H13 #25    C7 #9       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H13 #25    C8 #10      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H13 #25    H7 #19      2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H13 #25    H12 #24     2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SECDAF

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        43
 C1 #5         1    C2 #6         2    C3 #7         2    C4 #8        37
 O3 #9        35    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15       3    O4 #16        7
 N2 #17       10    C11 #18      37    N3 #19       38    C12 #20      37
 C13 #21      37    C14 #22      37    C15 #23      37    H1 #24        5
 H2 #25        5    H3 #26        5    H4 #27        5    H5 #28        5
 H6 #29        5    H7 #30        5    H8 #31       28    H9 #32        5
 H10 #33       5    H11 #34       5    H12 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    N1 #4       NSO2
 C1 #5       CR     C2 #6       C=C    C3 #7       C=C    C4 #8       CB  
 O3 #9       OM2    C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     C=ON   O4 #16      O=CN
 N2 #17      NC=O   C11 #18     CB     N3 #19      NPYD   C12 #20     CB  
 C13 #21     CB     C14 #22     CB     C15 #23     CB     H1 #24      HC  
 H2 #25      HC     H3 #26      HC     H4 #27      HC     H5 #28      HC  
 H6 #29      HC     H7 #30      HC     H8 #31      HNCO   H9 #32      HC  
 H10 #33     HC     H11 #34     HC     H12 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.447    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.685
 C1 #5      0.356    C2 #6      0.205    C3 #7     -0.178    C4 #8      0.028
 O3 #9     -0.850    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.150
 C8 #13    -0.150    C9 #14    -0.009    C10 #15    0.616    O4 #16    -0.570
 N2 #17    -0.547    C11 #18    0.427    N3 #19    -0.620    C12 #20    0.160
 C13 #21   -0.150    C14 #22   -0.150    C15 #23   -0.150    H1 #24     0.000
 H2 #25     0.000    H3 #26     0.000    H4 #27     0.150    H5 #28     0.150
 H6 #29     0.150    H7 #30     0.150    H8 #31     0.370    H9 #32     0.150
 H10 #33    0.150    H11 #34    0.150    H12 #35    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 O3 #9     -1.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    O4 #16     0.000
 N2 #17     0.000    C11 #18    0.000    N3 #19     0.000    C12 #20    0.000
 C13 #21    0.000    C14 #22    0.000    C15 #23    0.000    H1 #24     0.000
 H2 #25     0.000    H3 #26     0.000    H4 #27     0.000    H5 #28     0.000
 H6 #29     0.000    H7 #30     0.000    H8 #31     0.000    H9 #32     0.000
 H10 #33    0.000    H11 #34    0.000    H12 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -6.53837
 
 Bond Stretching          7.15126
 Angle Bending           18.09421
 Out-of-Plane Bending     0.07784
 Stretch-Bend            -0.42988
 Bond Torsion
     Rotatable Bonds     -0.31037
     Ring Bonds           9.07581
     Total Torsion        8.76544
 Nonbonded
     vdW Repulsion      108.19442
     vdW Attraction     -51.89721
     Net vdW             56.29721
 Electrostatic          -96.49445
 
     RMS gradient =  7.54E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.455    1.450    0.005     0.016    10.748
 S1 #1      O2 #3         18   32     0      1.449    1.450   -0.001     0.002    10.748
 S1 #1      N1 #4         18   43     0      1.682    1.710   -0.028     0.192     3.301
 S1 #1      C9 #14        18   37     0      1.747    1.770   -0.023     0.129     3.281
 N1 #4      C1 #5         43    1     0      1.473    1.472    0.001     0.001     3.971
 N1 #4      C2 #6         43    2     0      1.446    1.420    0.026     0.229     4.928
 C1 #5      H1 #24         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #5      H2 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H3 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      C3 #7          2    2     0      1.372    1.333    0.039     0.947     9.505
 C2 #6      C10 #15        2    3     1      1.534    1.468    0.066     1.241     4.565
 C3 #7      C4 #8          2   37     1      1.524    1.449    0.075     1.743     5.007
 C3 #7      O3 #9          2   35     0      1.272    1.250    0.022     0.331    10.343
 C4 #8      C5 #10        37   37     0      1.409    1.374    0.035     0.470     5.573
 C4 #8      C9 #14        37   37     0      1.394    1.374    0.020     0.158     5.573
 C5 #10     C6 #11        37   37     0      1.401    1.374    0.027     0.281     5.573
 C5 #10     H4 #27        37    5     0      1.089    1.084    0.005     0.011     5.306
 C6 #11     C7 #12        37   37     0      1.392    1.374    0.018     0.125     5.573
 C6 #11     H5 #28        37    5     0      1.086    1.084    0.002     0.002     5.306
 C7 #12     C8 #13        37   37     0      1.391    1.374    0.017     0.110     5.573
 C7 #12     H6 #29        37    5     0      1.086    1.084    0.002     0.001     5.306
 C8 #13     C9 #14        37   37     0      1.402    1.374    0.028     0.304     5.573
 C8 #13     H7 #30        37    5     0      1.087    1.084    0.003     0.002     5.306
 C10 #15    O4 #16         3    7     0      1.234    1.222    0.012     0.129    12.950
 C10 #15    N2 #17         3   10     0      1.371    1.369    0.002     0.001     5.829
 N2 #17     C11 #18       10   37     0      1.392    1.395   -0.003     0.005     5.482
 N2 #17     H8 #31        10   28     0      1.029    1.015    0.014     0.088     6.663
 C11 #18    N3 #19        37   38     0      1.353    1.333    0.020     0.154     5.737
 C11 #18    C15 #23       37   37     0      1.390    1.374    0.016     0.102     5.573
 N3 #19     C12 #20       38   37     0      1.349    1.333    0.016     0.105     5.737
 C12 #20    C13 #21       37   37     0      1.382    1.374    0.008     0.025     5.573
 C12 #20    H9 #32        37    5     0      1.085    1.084    0.001     0.001     5.306
 C13 #21    C14 #22       37   37     0      1.387    1.374    0.013     0.062     5.573
 C13 #21    H10 #33       37    5     0      1.083    1.084   -0.001     0.001     5.306
 C14 #22    C15 #23       37   37     0      1.396    1.374    0.022     0.180     5.573
 C14 #22    H11 #34       37    5     0      1.085    1.084    0.001     0.001     5.306
 C15 #23    H12 #35       37    5     0      1.083    1.084   -0.001     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     7.1513


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.990    120.924     -0.934      0.030      1.569
 O1   S1 #1      N1    32   18   43    0     107.936    108.548     -0.612      0.013      1.569
 O1   S1 #1      C9    32   18   37    0     107.167    105.280      1.887      0.115      1.497
 O2   S1 #1      N1    32   18   43    0     111.228    108.548      2.680      0.242      1.569
 O2   S1 #1      C9    32   18   37    0     108.344    105.280      3.064      0.301      1.497
 N1   S1 #1      C9    43   18   37    0     100.310     99.200      1.110      0.038      1.416
 S1   N1 #4      C1    18   43    1    0     116.809    115.011      1.798      0.078      1.116
 S1   N1 #4      C2    18   43    2    0     112.728    110.268      2.460      0.160      1.227
 C1   N1 #4      C2     1   43    2    0     114.665    114.321      0.344      0.003      1.052
 N1   C1 #5      H1    43    1    5    0     110.131    109.083      1.048      0.017      0.692
 N1   C1 #5      H2    43    1    5    0     111.878    109.083      2.795      0.116      0.692
 N1   C1 #5      H3    43    1    5    0     110.647    109.083      1.564      0.037      0.692
 H1   C1 #5      H2     5    1    5    0     109.272    108.836      0.436      0.002      0.516
 H1   C1 #5      H3     5    1    5    0     106.691    108.836     -2.145      0.053      0.516
 H2   C1 #5      H3     5    1    5    0     108.061    108.836     -0.775      0.007      0.516
 N1   C2 #6      C3    43    2    2    0     120.459    111.808      8.651      1.764      1.144
 N1   C2 #6      C10   43    2    3    1     113.843    114.257     -0.414      0.004      1.046
 C3   C2 #6      C10    2    2    3    1     125.551    111.297     14.254      2.186      0.545
 C2   C3 #7      C4     2    2   37    1     117.621    117.508      0.113      0.000      0.598
 C2   C3 #7      O3     2    2   35    0     125.491    137.103    -11.612      2.911      0.911
 C4   C3 #7      O3    37    2   35    1     116.888    128.032    -11.144      2.908      0.991
 C3   C4 #8      C5     2   37   37    1     120.966    119.695      1.271      0.025      0.712
 C3   C4 #8      C9     2   37   37    1     122.962    119.695      3.267      0.163      0.712
 C5   C4 #8      C9    37   37   37    0     116.024    119.977     -3.953      0.236      0.669
 C4   C5 #10     C6    37   37   37    0     121.918    119.977      1.941      0.055      0.669
 C4   C5 #10     H4    37   37    5    0     119.111    120.571     -1.460      0.027      0.563
 C6   C5 #10     H4    37   37    5    0     118.968    120.571     -1.603      0.032      0.563
 C5   C6 #11     C7    37   37   37    0     120.173    119.977      0.196      0.001      0.669
 C5   C6 #11     H5    37   37    5    0     119.350    120.571     -1.221      0.019      0.563
 C7   C6 #11     H5    37   37    5    0     120.476    120.571     -0.095      0.000      0.563
 C6   C7 #12     C8    37   37   37    0     119.420    119.977     -0.557      0.005      0.669
 C6   C7 #12     H6    37   37    5    0     120.241    120.571     -0.330      0.001      0.563
 C8   C7 #12     H6    37   37    5    0     120.339    120.571     -0.232      0.001      0.563
 C7   C8 #13     C9    37   37   37    0     119.385    119.977     -0.592      0.005      0.669
 C7   C8 #13     H7    37   37    5    0     120.290    120.571     -0.281      0.001      0.563
 C9   C8 #13     H7    37   37    5    0     120.324    120.571     -0.247      0.001      0.563
 S1   C9 #14     C4    18   37   37    0     116.679    113.991      2.688      0.160      1.029
 S1   C9 #14     C8    18   37   37    0     120.026    113.991      6.035      0.787      1.029
 C4   C9 #14     C8    37   37   37    0     123.069    119.977      3.092      0.137      0.669
 C2   C10 #15    O4     2    3    7    1     119.933    122.623     -2.690      0.151      0.936
 C2   C10 #15    N2     2    3   10    1     115.022    111.721      3.301      0.243      1.042
 O4   C10 #15    N2     7    3   10    0     125.044    127.152     -2.108      0.090      0.907
 C10  N2 #17     C11    3   10   37    0     129.510    118.596     10.914      2.468      1.023
 C10  N2 #17     H8     3   10   28    0     114.379    120.277     -5.898      0.457      0.575
 C11  N2 #17     H8    37   10   28    0     116.075    118.227     -2.152      0.065      0.628
 N2   C11 #18    N3    10   37   38    0     115.131    120.135     -5.004      0.618      1.088
 N2   C11 #18    C15   10   37   37    0     123.422    117.918      5.504      0.655      1.025
 N3   C11 #18    C15   38   37   37    0     121.445    126.139     -4.694      0.297      0.596
 C11  N3 #19     C12   37   38   37    0     118.146    115.406      2.740      0.175      1.085
 N3   C12 #20    C13   38   37   37    0     123.909    126.139     -2.230      0.066      0.596
 N3   C12 #20    H9    38   37    5    0     114.830    115.588     -0.758      0.009      0.693
 C13  C12 #20    H9    37   37    5    0     121.260    120.571      0.689      0.006      0.563
 C12  C13 #21    C14   37   37   37    0     117.704    119.977     -2.273      0.077      0.669
 C12  C13 #21    H10   37   37    5    0     120.915    120.571      0.344      0.001      0.563
 C14  C13 #21    H10   37   37    5    0     121.381    120.571      0.810      0.008      0.563
 C13  C14 #22    C15   37   37   37    0     119.410    119.977     -0.567      0.005      0.669
 C13  C14 #22    H11   37   37    5    0     120.732    120.571      0.161      0.000      0.563
 C15  C14 #22    H11   37   37    5    0     119.858    120.571     -0.713      0.006      0.563
 C11  C15 #23    C14   37   37   37    0     119.385    119.977     -0.592      0.005      0.669
 C11  C15 #23    H12   37   37    5    0     121.757    120.571      1.186      0.017      0.563
 C14  C15 #23    H12   37   37    5    0     118.856    120.571     -1.715      0.037      0.563

     TOTAL ANGLE STRAIN ENERGY =    18.0942


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     119.990     -0.934      0.005     -0.004      0.404
 O2   S1 #1      O1    32   18   32    0     119.990     -0.934     -0.001      0.001      0.404
 O1   S1 #1      N1    32   18   43    0     107.936     -0.612      0.005     -0.003      0.384
 N1   S1 #1      O1    43   18   32    0     107.936     -0.612     -0.028      0.012      0.281
 O1   S1 #1      C9    32   18   37    0     107.167      1.887      0.005      0.007      0.300
 C9   S1 #1      O1    37   18   32    0     107.167      1.887     -0.023     -0.032      0.300
 O2   S1 #1      N1    32   18   43    0     111.228      2.680     -0.001     -0.004      0.384
 N1   S1 #1      O2    43   18   32    0     111.228      2.680     -0.028     -0.052      0.281
 O2   S1 #1      C9    32   18   37    0     108.344      3.064     -0.001     -0.003      0.300
 C9   S1 #1      O2    37   18   32    0     108.344      3.064     -0.023     -0.053      0.300
 N1   S1 #1      C9    43   18   37    0     100.310      1.110     -0.028     -0.023      0.300
 C9   S1 #1      N1    37   18   43    0     100.310      1.110     -0.023     -0.019      0.300
 S1   N1 #4      C1    18   43    1    0     116.809      1.798     -0.028     -0.062      0.500
 C1   N1 #4      S1     1   43   18    0     116.809      1.798      0.001      0.002      0.300
 S1   N1 #4      C2    18   43    2    0     112.728      2.460     -0.028     -0.085      0.500
 C2   N1 #4      S1     2   43   18    0     112.728      2.460      0.026      0.048      0.300
 C1   N1 #4      C2     1   43    2    0     114.665      0.344      0.001      0.000      0.300
 C2   N1 #4      C1     2   43    1    0     114.665      0.344      0.026      0.007      0.300
 N1   C1 #5      H1    43    1    5    0     110.131      1.048      0.001      0.001      0.300
 H1   C1 #5      N1     5    1   43    0     110.131      1.048      0.001      0.000      0.100
 N1   C1 #5      H2    43    1    5    0     111.878      2.795      0.001      0.003      0.300
 H2   C1 #5      N1     5    1   43    0     111.878      2.795      0.001      0.001      0.100
 N1   C1 #5      H3    43    1    5    0     110.647      1.564      0.001      0.002      0.300
 H3   C1 #5      N1     5    1   43    0     110.647      1.564      0.002      0.001      0.100
 H1   C1 #5      H2     5    1    5    0     109.272      0.436      0.001      0.000      0.115
 H2   C1 #5      H1     5    1    5    0     109.272      0.436      0.001      0.000      0.115
 H1   C1 #5      H3     5    1    5    0     106.691     -2.145      0.001     -0.001      0.115
 H3   C1 #5      H1     5    1    5    0     106.691     -2.145      0.002     -0.001      0.115
 H2   C1 #5      H3     5    1    5    0     108.061     -0.775      0.001      0.000      0.115
 H3   C1 #5      H2     5    1    5    0     108.061     -0.775      0.002     -0.001      0.115
 N1   C2 #6      C3    43    2    2    0     120.459      8.651      0.026      0.170      0.300
 C3   C2 #6      N1     2    2   43    0     120.459      8.651      0.039      0.252      0.300
 N1   C2 #6      C10   43    2    3    1     113.843     -0.414      0.026     -0.008      0.300
 C10  C2 #6      N1     3    2   43    1     113.843     -0.414      0.066     -0.020      0.300
 C3   C2 #6      C10    2    2    3    2     125.551     14.254      0.039      0.215      0.155
 C10  C2 #6      C3     3    2    2    2     125.551     14.254      0.066      0.263      0.112
 C2   C3 #7      C4     2    2   37    2     117.621      0.113      0.039      0.002      0.143
 C4   C3 #7      C2    37    2    2    2     117.621      0.113      0.075      0.004      0.172
 C2   C3 #7      O3     2    2   35    0     125.491    -11.612      0.039     -0.338      0.300
 O3   C3 #7      C2    35    2    2    0     125.491    -11.612      0.022     -0.189      0.300
 C4   C3 #7      O3    37    2   35    2     116.888    -11.144      0.075     -0.629      0.300
 O3   C3 #7      C4    35    2   37    2     116.888    -11.144      0.022     -0.181      0.300
 C3   C4 #8      C5     2   37   37    1     120.966      1.271      0.075      0.077      0.321
 C5   C4 #8      C3    37   37    2    1     120.966      1.271      0.035      0.027      0.235
 C3   C4 #8      C9     2   37   37    1     122.962      3.267      0.075      0.197      0.321
 C9   C4 #8      C3    37   37    2    1     122.962      3.267      0.020      0.039      0.235
 C5   C4 #8      C9    37   37   37    0     116.024     -3.953      0.035      0.145     -0.411
 C9   C4 #8      C5    37   37   37    0     116.024     -3.953      0.020      0.083     -0.411
 C4   C5 #10     C6    37   37   37    0     121.918      1.941      0.035     -0.071     -0.411
 C6   C5 #10     C4    37   37   37    0     121.918      1.941      0.027     -0.054     -0.411
 C4   C5 #10     H4    37   37    5    0     119.111     -1.460      0.035     -0.033      0.250
 H4   C5 #10     C4     5   37   37    0     119.111     -1.460      0.005     -0.006      0.279
 C6   C5 #10     H4    37   37    5    0     118.968     -1.603      0.027     -0.027      0.250
 H4   C5 #10     C6     5   37   37    0     118.968     -1.603      0.005     -0.006      0.279
 C5   C6 #11     C7    37   37   37    0     120.173      0.196      0.027     -0.006     -0.411
 C7   C6 #11     C5    37   37   37    0     120.173      0.196      0.018     -0.004     -0.411
 C5   C6 #11     H5    37   37    5    0     119.350     -1.221      0.027     -0.021      0.250
 H5   C6 #11     C5     5   37   37    0     119.350     -1.221      0.002     -0.002      0.279
 C7   C6 #11     H5    37   37    5    0     120.476     -0.095      0.018     -0.001      0.250
 H5   C6 #11     C7     5   37   37    0     120.476     -0.095      0.002      0.000      0.279
 C6   C7 #12     C8    37   37   37    0     119.420     -0.557      0.018      0.010     -0.411
 C8   C7 #12     C6    37   37   37    0     119.420     -0.557      0.017      0.010     -0.411
 C6   C7 #12     H6    37   37    5    0     120.241     -0.330      0.018     -0.004      0.250
 H6   C7 #12     C6     5   37   37    0     120.241     -0.330      0.002      0.000      0.279
 C8   C7 #12     H6    37   37    5    0     120.339     -0.232      0.017     -0.002      0.250
 H6   C7 #12     C8     5   37   37    0     120.339     -0.232      0.002      0.000      0.279
 C7   C8 #13     C9    37   37   37    0     119.385     -0.592      0.017      0.010     -0.411
 C9   C8 #13     C7    37   37   37    0     119.385     -0.592      0.028      0.017     -0.411
 C7   C8 #13     H7    37   37    5    0     120.290     -0.281      0.017     -0.003      0.250
 H7   C8 #13     C7     5   37   37    0     120.290     -0.281      0.003     -0.001      0.279
 C9   C8 #13     H7    37   37    5    0     120.324     -0.247      0.028     -0.004      0.250
 H7   C8 #13     C9     5   37   37    0     120.324     -0.247      0.003      0.000      0.279
 S1   C9 #14     C4    18   37   37    0     116.679      2.688     -0.023     -0.077      0.500
 C4   C9 #14     S1    37   37   18    0     116.679      2.688      0.020      0.041      0.300
 S1   C9 #14     C8    18   37   37    0     120.026      6.035     -0.023     -0.173      0.500
 C8   C9 #14     S1    37   37   18    0     120.026      6.035      0.028      0.129      0.300
 C4   C9 #14     C8    37   37   37    0     123.069      3.092      0.020     -0.065     -0.411
 C8   C9 #14     C4    37   37   37    0     123.069      3.092      0.028     -0.090     -0.411
 C2   C10 #15    O4     2    3    7    1     119.933     -2.690      0.066     -0.095      0.214
 O4   C10 #15    C2     7    3    2    1     119.933     -2.690      0.012     -0.064      0.794
 C2   C10 #15    N2     2    3   10    1     115.022      3.301      0.066      0.162      0.298
 N2   C10 #15    C2    10    3    2    1     115.022      3.301      0.002      0.009      0.600
 O4   C10 #15    N2     7    3   10    0     125.044     -2.108      0.012     -0.049      0.771
 N2   C10 #15    O4    10    3    7    0     125.044     -2.108      0.002     -0.003      0.353
 C10  N2 #17     C11    3   10   37    0     129.510     10.914      0.002      0.015      0.300
 C11  N2 #17     C10   37   10    3    0     129.510     10.914     -0.003     -0.028      0.300
 C10  N2 #17     H8     3   10   28    0     114.379     -5.898      0.002     -0.004      0.137
 H8   N2 #17     C10   28   10    3    0     114.379     -5.898      0.014     -0.013      0.066
 C11  N2 #17     H8    37   10   28    0     116.075     -2.152     -0.003      0.006      0.300
 H8   N2 #17     C11   28   10   37    0     116.075     -2.152      0.014     -0.007      0.100
 N2   C11 #18    N3    10   37   38    0     115.131     -5.004     -0.003      0.013      0.300
 N3   C11 #18    N2    38   37   10    0     115.131     -5.004      0.020     -0.074      0.300
 N2   C11 #18    C15   10   37   37    0     123.422      5.504     -0.003     -0.014      0.300
 C15  C11 #18    N2    37   37   10    0     123.422      5.504      0.016      0.067      0.300
 N3   C11 #18    C15   38   37   37    0     121.445     -4.694      0.020      0.108     -0.466
 C15  C11 #18    N3    37   37   38    0     121.445     -4.694      0.016      0.081     -0.424
 C11  N3 #19     C12   37   38   37    0     118.146      2.740      0.020     -0.046     -0.342
 C12  N3 #19     C11   37   38   37    0     118.146      2.740      0.016     -0.038     -0.342
 N3   C12 #20    C13   38   37   37    0     123.909     -2.230      0.016      0.042     -0.466
 C13  C12 #20    N3    37   37   38    0     123.909     -2.230      0.008      0.019     -0.424
 N3   C12 #20    H9    38   37    5    0     114.830     -0.758      0.016     -0.012      0.389
 H9   C12 #20    N3     5   37   38    0     114.830     -0.758      0.001     -0.001      0.267
 C13  C12 #20    H9    37   37    5    0     121.260      0.689      0.008      0.003      0.250
 H9   C12 #20    C13    5   37   37    0     121.260      0.689      0.001      0.001      0.279
 C12  C13 #21    C14   37   37   37    0     117.704     -2.273      0.008      0.019     -0.411
 C14  C13 #21    C12   37   37   37    0     117.704     -2.273      0.013      0.030     -0.411
 C12  C13 #21    H10   37   37    5    0     120.915      0.344      0.008      0.002      0.250
 H10  C13 #21    C12    5   37   37    0     120.915      0.344     -0.001      0.000      0.279
 C14  C13 #21    H10   37   37    5    0     121.381      0.810      0.013      0.006      0.250
 H10  C13 #21    C14    5   37   37    0     121.381      0.810     -0.001     -0.001      0.279
 C13  C14 #22    C15   37   37   37    0     119.410     -0.567      0.013      0.007     -0.411
 C15  C14 #22    C13   37   37   37    0     119.410     -0.567      0.022      0.013     -0.411
 C13  C14 #22    H11   37   37    5    0     120.732      0.161      0.013      0.001      0.250
 H11  C14 #22    C13    5   37   37    0     120.732      0.161      0.001      0.000      0.279
 C15  C14 #22    H11   37   37    5    0     119.858     -0.713      0.022     -0.010      0.250
 H11  C14 #22    C15    5   37   37    0     119.858     -0.713      0.001     -0.001      0.279
 C11  C15 #23    C14   37   37   37    0     119.385     -0.592      0.016      0.010     -0.411
 C14  C15 #23    C11   37   37   37    0     119.385     -0.592      0.022      0.013     -0.411
 C11  C15 #23    H12   37   37    5    0     121.757      1.186      0.016      0.012      0.250
 H12  C15 #23    C11    5   37   37    0     121.757      1.186     -0.001     -0.001      0.279
 C14  C15 #23    H12   37   37    5    0     118.856     -1.715      0.022     -0.023      0.250
 H12  C15 #23    C14    5   37   37    0     118.856     -1.715     -0.001      0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4299


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C1   C2 #6         18 43  1  2        39.899       0.000      0.000
 S1   N1   C2   C1 #5         18 43  2  1       -38.366       0.000      0.000
 C1   N1   C2   S1 #1          1 43  2 18        39.047       0.000      0.000
 N1   C2   C3   C10 #15       43  2  2  3        -3.811       0.006      0.020
 N1   C2   C10  C3 #7         43  2  3  2         3.591       0.006      0.020
 C3   C2   C10  N1 #4          2  2  3 43        -4.038       0.007      0.020
 C2   C3   C4   O3 #9          2  2 37 35        -0.158       0.000      0.020
 C2   C3   O3   C4 #8          2  2 35 37         0.172       0.000      0.020
 C4   C3   O3   C2 #6         37  2 35  2        -0.157       0.000      0.020
 C3   C4   C5   C9 #14         2 37 37 37        -2.206       0.003      0.031
 C3   C4   C9   C5 #10         2 37 37 37         2.255       0.003      0.031
 C5   C4   C9   C3 #7         37 37 37  2        -2.105       0.003      0.031
 C4   C5   C6   H4 #27        37 37 37  5         0.505       0.000      0.015
 C4   C5   H4   C6 #11        37 37  5 37        -0.491       0.000      0.015
 C6   C5   H4   C4 #8         37 37  5 37         0.490       0.000      0.015
 C5   C6   C7   H5 #28        37 37 37  5         0.345       0.000      0.015
 C5   C6   H5   C7 #12        37 37  5 37        -0.343       0.000      0.015
 C7   C6   H5   C5 #10        37 37  5 37         0.346       0.000      0.015
 C6   C7   C8   H6 #29        37 37 37  5        -0.084       0.000      0.015
 C6   C7   H6   C8 #13        37 37  5 37         0.085       0.000      0.015
 C8   C7   H6   C6 #11        37 37  5 37        -0.085       0.000      0.015
 C7   C8   C9   H7 #30        37 37 37  5        -0.209       0.000      0.015
 C7   C8   H7   C9 #14        37 37  5 37         0.211       0.000      0.015
 C9   C8   H7   C7 #12        37 37  5 37        -0.211       0.000      0.015
 S1   C9   C4   C8 #13        18 37 37 37         4.590       0.016      0.035
 S1   C9   C8   C4 #8         18 37 37 37        -4.738       0.017      0.035
 C4   C9   C8   S1 #1         37 37 37 18         4.895       0.018      0.035
 C2   C10  O4   N2 #17         2  3  7 10         0.357       0.000      0.116
 C2   C10  N2   O4 #16         2  3 10  7        -0.342       0.000      0.116
 O4   C10  N2   C2 #6          7  3 10  2         0.378       0.000      0.116
 C10  N2   C11  H8 #31         3 10 37 28         2.096      -0.002     -0.020
 C10  N2   H8   C11 #18        3 10 28 37        -1.775      -0.001     -0.020
 C11  N2   H8   C10 #15       37 10 28  3         1.800      -0.001     -0.020
 N2   C11  N3   C15 #23       10 37 38 37         0.340       0.000      0.035
 N2   C11  C15  N3 #19        10 37 37 38        -0.368       0.000      0.035
 N3   C11  C15  N2 #17        38 37 37 10         0.360       0.000      0.035
 N3   C12  C13  H9 #32        38 37 37  5         0.000       0.000      0.046
 N3   C12  H9   C13 #21       38 37  5 37         0.000       0.000      0.046
 C13  C12  H9   N3 #19        37 37  5 38         0.000       0.000      0.046
 C12  C13  C14  H10 #33       37 37 37  5        -0.113       0.000      0.015
 C12  C13  H10  C14 #22       37 37  5 37         0.117       0.000      0.015
 C14  C13  H10  C12 #20       37 37  5 37        -0.118       0.000      0.015
 C13  C14  C15  H11 #34       37 37 37  5        -0.138       0.000      0.015
 C13  C14  H11  C15 #23       37 37  5 37         0.140       0.000      0.015
 C15  C14  H11  C13 #21       37 37  5 37        -0.139       0.000      0.015
 C11  C15  C14  H12 #35       37 37 37  5         0.314       0.000      0.015
 C11  C15  H12  C14 #22       37 37  5 37        -0.322       0.000      0.015
 C14  C15  H12  C11 #18       37 37  5 37         0.313       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0778


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      C1 #5      H1       18  43   1   5     0      61.349    -0.443   0.357  -0.918   0.000
 S1   N1 #4      C1 #5      H2       18  43   1   5     0     -60.387    -0.427   0.357  -0.918   0.000
 S1   N1 #4      C1 #5      H3       18  43   1   5     0     179.061     0.000   0.357  -0.918   0.000
 S1   N1 #4      C2 #6      C3       18  43   2   2     0      48.259     2.004   0.000   3.600   0.000
 S1   N1 #4      C2 #6      C10      18  43   2   3     2    -135.908     1.743   0.000   3.600   0.000
 S1   C9 #14     C4 #8      C3       18  37  37   2     0       6.775     0.097   0.000   7.000   0.000
 S1   C9 #14     C4 #8      C5       18  37  37  37     0    -175.735     0.039   0.000   7.000   0.000
 S1   C9 #14     C8 #13     C7       18  37  37  37     0     175.579     0.042   0.000   7.000   0.000
 S1   C9 #14     C8 #13     H7       18  37  37   5     0      -4.179     0.037   0.000   7.000   0.000
 O1   S1 #1      N1 #4      C1       32  18  43   1     0     -33.807     2.483   1.588   1.499   1.410
 O1   S1 #1      N1 #4      C2       32  18  43   2     0    -169.745     0.025   0.000   0.000   0.350
 O1   S1 #1      C9 #14     C4       32  18  37  37     0     143.880    -0.753  -0.173  -0.965  -0.610
 O1   S1 #1      C9 #14     C8       32  18  37  37     0     -30.817    -0.706  -0.173  -0.965  -0.610
 O2   S1 #1      N1 #4      C1       32  18  43   1     0    -167.385     0.239   1.588   1.499   1.410
 O2   S1 #1      N1 #4      C2       32  18  43   2     0      56.676     0.003   0.000   0.000   0.350
 O2   S1 #1      C9 #14     C4       32  18  37  37     0     -85.307    -1.283  -0.173  -0.965  -0.610
 O2   S1 #1      C9 #14     C8       32  18  37  37     0      99.996    -1.465  -0.173  -0.965  -0.610
 N1   S1 #1      C9 #14     C4       43  18  37  37     0      31.311    -0.432   0.228  -1.741  -0.371
 N1   S1 #1      C9 #14     C8       43  18  37  37     0    -143.386    -0.845   0.228  -1.741  -0.371
 N1   C2 #6      C3 #7      C4       43   2   2  37     0      -3.535     0.046   0.000  12.000   0.000
 N1   C2 #6      C3 #7      O3       43   2   2  35     0     176.271     0.051   0.000  12.000   0.000
 N1   C2 #6      C10 #15    O4       43   2   3   7     1      -4.442     0.015   0.000   2.500   0.000
 N1   C2 #6      C10 #15    N2       43   2   3  10     1     175.952     0.012   0.000   2.500   0.000
 C1   N1 #4      S1 #1      C9        1  43  18  37     0      78.169    -1.132  -1.139  -0.703   1.088
 C1   N1 #4      C2 #6      C3        1  43   2   2     0     -88.663     3.598   0.000   3.600   0.000
 C1   N1 #4      C2 #6      C10       1  43   2   3     2      87.170     3.591   0.000   3.600   0.000
 C2   N1 #4      S1 #1      C9        2  43  18  37     0     -57.769     0.001   0.000   0.000   0.350
 C2   N1 #4      C1 #5      H1        2  43   1   5     0    -163.547     0.026   0.000   0.000   0.150
 C2   N1 #4      C1 #5      H2        2  43   1   5     0      74.717     0.021   0.000   0.000   0.150
 C2   N1 #4      C1 #5      H3        2  43   1   5     0     -45.836     0.020   0.000   0.000   0.150
 C2   C3 #7      C4 #8      C5        2   2  37  37     1     156.483     0.390   0.000   1.542   0.434
 C2   C3 #7      C4 #8      C9        2   2  37  37     1     -26.147     0.560   0.000   1.542   0.434
 C2   C10 #15    N2 #17     C11       2   3  10  37     2    -178.451     0.004   0.000   6.000   0.000
 C2   C10 #15    N2 #17     H8        2   3  10  28     2       3.850    -0.136  -0.287   7.142   0.120
 C3   C2 #6      C10 #15    O4        2   2   3   7     1     171.142     0.049   0.362   1.978   0.000
 C3   C2 #6      C10 #15    N2        2   2   3  10     1      -8.464     0.490   0.095   1.583   0.380
 C3   C4 #8      C5 #10     C6        2  37  37  37     0     178.161     0.007   0.000   7.000   0.000
 C3   C4 #8      C5 #10     H4        2  37  37   5     0      -1.261     0.003   0.000   7.000   0.000
 C3   C4 #8      C9 #14     C8        2  37  37  37     0    -178.705     0.004   0.000   7.000   0.000
 C4   C3 #7      C2 #6      C10      37   2   2   3     0    -178.849     0.005   0.000  12.000   0.000
 C4   C5 #10     C6 #11     C7       37  37  37  37     0      -0.053     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5       37  37  37   5     0    -179.657     0.000   0.000   7.000   0.000
 C4   C9 #14     C8 #13     C7       37  37  37  37     0       1.235     0.003   0.000   7.000   0.000
 C4   C9 #14     C8 #13     H7       37  37  37   5     0    -178.523     0.005   0.000   7.000   0.000
 O3   C3 #7      C2 #6      C10      35   2   2   3     0       0.956     0.003   0.000  12.000   0.000
 O3   C3 #7      C4 #8      C5       35   2  37  37     1     -23.339     0.314   0.000   2.000   0.000
 O3   C3 #7      C4 #8      C9       35   2  37  37     1     154.031     0.383   0.000   2.000   0.000
 C5   C4 #8      C9 #14     C8       37  37  37  37     0      -1.214     0.003   0.000   7.000   0.000
 C5   C6 #11     C7 #12     C8       37  37  37  37     0       0.033     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H6       37  37  37   5     0     179.935     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #8      C9       37  37  37  37     0       0.617     0.001   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9       37  37  37  37     0      -0.594     0.001   0.000   7.000   0.000
 C6   C7 #12     C8 #13     H7       37  37  37   5     0     179.164     0.001   0.000   7.000   0.000
 C7   C6 #11     C5 #10     H4       37  37  37   5     0     179.370     0.001   0.000   7.000   0.000
 C8   C7 #12     C6 #11     H5       37  37  37   5     0     179.632     0.000   0.000   7.000   0.000
 C9   C4 #8      C5 #10     H4       37  37  37   5     0    -178.805     0.003   0.000   7.000   0.000
 C9   C8 #13     C7 #12     H6       37  37  37   5     0     179.504     0.001   0.000   7.000   0.000
 C10  N2 #17     C11 #18    N3        3  10  37  38     0    -177.557     0.011   0.000   6.000   0.000
 C10  N2 #17     C11 #18    C15       3  10  37  37     0       2.850     0.015   0.000   6.000   0.000
 O4   C10 #15    N2 #17     C11       7   3  10  37     0       1.966     0.007   0.000   6.000   0.000
 O4   C10 #15    N2 #17     H8        7   3  10  28     0    -175.733     0.024   1.435   4.975  -0.454
 N2   C11 #18    N3 #19     C12      10  37  38  37     0    -179.780     0.000   0.000   7.000   0.000
 N2   C11 #18    C15 #23    C14      10  37  37  37     0     179.762     0.000   0.000   7.000   0.000
 N2   C11 #18    C15 #23    H12      10  37  37   5     0       0.131     0.000   0.000   7.000   0.000
 C11  N3 #19     C12 #20    C13      37  38  37  37     0       0.045     0.000   0.000   7.000   0.000
 C11  N3 #19     C12 #20    H9       37  38  37   5     0    -179.996     0.000   0.000   7.000   0.000
 C11  C15 #23    C14 #22    C13      37  37  37  37     0      -0.073     0.000   0.000   7.000   0.000
 C11  C15 #23    C14 #22    H11      37  37  37   5     0    -179.914     0.000   0.000   7.000   0.000
 N3   C11 #18    N2 #17     H8       38  37  10  28     0       0.109     0.000   0.000   6.000   0.000
 N3   C11 #18    C15 #23    C14      38  37  37  37     0       0.193     0.000   0.000   7.000   0.000
 N3   C11 #18    C15 #23    H12      38  37  37   5     0    -179.437     0.001   0.000   7.000   0.000
 N3   C12 #20    C13 #21    C14      38  37  37  37     0       0.070     0.000   0.000   7.000   0.000
 N3   C12 #20    C13 #21    H10      38  37  37   5     0     179.938     0.000   0.000   7.000   0.000
 C12  N3 #19     C11 #18    C15      37  38  37  37     0      -0.178     0.000   0.000   7.000   0.000
 C12  C13 #21    C14 #22    C15      37  37  37  37     0      -0.053     0.000   0.000   7.000   0.000
 C12  C13 #21    C14 #22    H11      37  37  37   5     0     179.786     0.000   0.000   7.000   0.000
 C13  C14 #22    C15 #23    H12      37  37  37   5     0     179.569     0.000   0.000   7.000   0.000
 C14  C13 #21    C12 #20    H9       37  37  37   5     0    -179.887     0.000   0.000   7.000   0.000
 C15  C11 #18    N2 #17     H8       37  37  10  28     0    -179.484     0.000   0.000   6.000   0.000
 C15  C14 #22    C13 #21    H10      37  37  37   5     0    -179.920     0.000   0.000   7.000   0.000
 H4   C5 #10     C6 #11     H5        5  37  37   5     0      -0.234     0.000   0.000   7.000   0.000
 H5   C6 #11     C7 #12     H6        5  37  37   5     0      -0.466     0.000   0.000   7.000   0.000
 H6   C7 #12     C8 #13     H7        5  37  37   5     0      -0.739     0.001   0.000   7.000   0.000
 H9   C12 #20    C13 #21    H10       5  37  37   5     0      -0.019     0.000   0.000   7.000   0.000
 H10  C13 #21    C14 #22    H11       5  37  37   5     0      -0.081     0.000   0.000   7.000   0.000
 H11  C14 #22    C15 #23    H12       5  37  37   5     0      -0.272     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.7654


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -40.508    56.297   108.194   -51.897   -96.494    -0.310

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      O1 #2       2.904    0.819    1.602   -0.782  -19.496  3.795  0.069 
 C1 #5      O2 #3       3.907   -0.067    0.048   -0.114  -14.553  3.795  0.069 
 C2 #6      O1 #2       3.815   -0.061    0.102   -0.163   -8.602  3.955  0.064 
 C2 #6      O2 #3       3.045    0.700    1.401   -0.701  -10.744  3.955  0.064 
 C3 #7      S1 #1       3.026    2.558    4.464   -1.906  -20.903  4.100  0.133 
 C3 #7      O1 #2       4.318   -0.052    0.021   -0.072    8.817  3.955  0.064 
 C3 #7      O2 #3       3.425    0.051    0.379   -0.328   11.080  3.955  0.064 
 C3 #7      C1 #5       3.273    0.369    0.920   -0.552   -4.756  4.075  0.067 
 C4 #8      O1 #2       3.760   -0.057    0.122   -0.179   -1.207  3.955  0.064 
 C4 #8      O2 #3       3.342    0.120    0.505   -0.385   -1.356  3.955  0.064 
 C4 #8      N1 #4       2.814    2.633    4.067   -1.435   -1.691  4.055  0.068 
 C4 #8      C1 #5       3.436    0.131    0.535   -0.404    0.962  4.075  0.067 
 O3 #9      S1 #1       4.245   -0.137    0.109   -0.246  -95.090  4.164  0.140 
 O3 #9      O2 #3       4.431   -0.052    0.019   -0.071   40.943  4.030  0.066 
 O3 #9      N1 #4       3.645    0.010    0.326   -0.316   39.232  4.122  0.071 
 O3 #9      C1 #5       4.402   -0.062    0.031   -0.093  -22.550  4.141  0.069 
 C5 #10     S1 #1       3.976   -0.129    0.197   -0.326  -13.427  4.100  0.133 
 C5 #10     N1 #4       4.156   -0.066    0.050   -0.116    8.109  4.055  0.068 
 C5 #10     C1 #5       4.524   -0.050    0.017   -0.067   -3.874  4.075  0.067 
 C5 #10     C2 #6       3.736   -0.003    0.285   -0.288   -2.027  4.193  0.068 
 C5 #10     O3 #9       2.865    3.758    5.583   -1.826   10.895  4.251  0.072 
 C6 #11     S1 #1       4.507   -0.104    0.039   -0.143  -15.816  4.100  0.133 
 C6 #11     C3 #7       3.852   -0.039    0.196   -0.236    1.708  4.193  0.068 
 C6 #11     O3 #9       4.249   -0.072    0.072   -0.144    9.849  4.251  0.072 
 C7 #12     S1 #1       4.021   -0.132    0.171   -0.303  -13.278  4.100  0.133 
 C7 #12     O1 #2       4.311   -0.052    0.021   -0.073    7.425  3.955  0.064 
 C7 #12     C3 #7       4.369   -0.064    0.040   -0.104    2.011  4.193  0.068 
 C7 #12     C4 #8       2.846    3.309    4.960   -1.650   -0.366  4.193  0.068 
 C8 #13     O1 #2       2.965    1.008    1.839   -0.831    8.054  3.955  0.064 
 C8 #13     O2 #3       3.519    0.000    0.275   -0.276    6.804  3.955  0.064 
 C8 #13     N1 #4       3.873   -0.062    0.121   -0.183    6.520  4.055  0.068 
 C8 #13     C1 #5       4.266   -0.062    0.037   -0.099   -4.105  4.075  0.067 
 C8 #13     C2 #6       4.358   -0.064    0.041   -0.105   -2.321  4.193  0.068 
 C8 #13     C3 #7       3.867   -0.043    0.188   -0.230    1.702  4.193  0.068 
 C8 #13     O3 #9       4.814   -0.049    0.014   -0.063    8.705  4.251  0.072 
 C8 #13     C5 #10      2.779    4.176    6.094   -1.918    1.981  4.193  0.068 
 C9 #14     C1 #5       3.291    0.334    0.867   -0.533   -0.239  4.075  0.067 
 C9 #14     C2 #6       2.968    2.121    3.385   -1.264   -0.153  4.193  0.068 
 C9 #14     O3 #9       3.634    0.093    0.491   -0.397    0.517  4.251  0.072 
 C9 #14     C6 #11      2.763    4.423    6.415   -1.992    0.120  4.193  0.068 
 C10 #15    S1 #1       3.857   -0.129    0.207   -0.336   56.779  3.990  0.135 
 C10 #15    O2 #3       4.013   -0.063    0.037   -0.099  -32.707  3.823  0.068 
 C10 #15    C1 #5       3.280    0.206    0.667   -0.461   16.375  3.961  0.068 
 C10 #15    C4 #8       3.946   -0.063    0.107   -0.171    1.090  4.095  0.067 
 C10 #15    O3 #9       3.009    1.707    2.843   -1.136  -42.601  4.159  0.070 
 C10 #15    C9 #14      4.486   -0.053    0.020   -0.074   -0.406  4.095  0.067 
 O4 #16     S1 #1       4.200   -0.098    0.034   -0.131  -64.446  3.784  0.130 
 O4 #16     N1 #4       2.747    1.314    2.304   -0.989   34.751  3.717  0.070 
 O4 #16     C1 #5       3.290    0.022    0.332   -0.310  -20.156  3.747  0.067 
 O4 #16     C3 #7       3.665   -0.047    0.140   -0.188    6.818  3.916  0.061 
 O4 #16     O3 #9       4.224   -0.056    0.030   -0.087   37.642  3.994  0.062 
 N2 #17     N1 #4       3.721   -0.066    0.126   -0.193   24.733  3.890  0.072 
 N2 #17     C1 #5       4.504   -0.044    0.011   -0.056  -14.187  3.914  0.070 
 N2 #17     C3 #7       2.919    1.756    2.894   -1.137    8.186  4.055  0.068 
 N2 #17     C4 #8       4.437   -0.054    0.021   -0.075   -1.150  4.055  0.068 
 N2 #17     O3 #9       2.730    4.394    6.407   -2.013   55.532  4.122  0.071 
 C11 #18    C2 #6       3.808   -0.028    0.226   -0.254    5.661  4.193  0.068 
 C11 #18    C3 #7       4.290   -0.066    0.051   -0.117   -5.829  4.193  0.068 
 C11 #18    O3 #9       3.925   -0.046    0.195   -0.241  -30.321  4.251  0.072 
 C11 #18    O4 #16      2.966    0.833    1.570   -0.737  -20.101  3.916  0.061 
 N3 #19     O3 #9       4.154   -0.066    0.052   -0.118   41.631  4.067  0.068 
 N3 #19     C10 #15     3.642   -0.056    0.147   -0.203  -25.749  3.869  0.068 
 C12 #20    N2 #17      3.558    0.024    0.343   -0.318   -6.042  4.055  0.068 
 C13 #21    N2 #17      4.148   -0.066    0.051   -0.117    6.490  4.055  0.068 
 C13 #21    C11 #18     2.759    4.485    6.495   -2.011   -5.679  4.193  0.068 
 C14 #22    C10 #15     4.422   -0.056    0.025   -0.081   -6.857  4.095  0.067 
 C14 #22    O4 #16      4.263   -0.050    0.020   -0.070    6.583  3.916  0.061 
 C14 #22    N2 #17      3.705   -0.034    0.210   -0.245    5.442  4.055  0.068 
 C14 #22    N3 #19      2.781    2.452    3.806   -1.354    8.180  3.995  0.065 
 C15 #23    C2 #6       4.540   -0.056    0.024   -0.081   -2.229  4.193  0.068 
 C15 #23    C10 #15     3.032    1.232    2.168   -0.937   -7.463  4.095  0.067 
 C15 #23    O4 #16      2.914    1.052    1.877   -0.825    9.581  3.916  0.061 
 C15 #23    C12 #20     2.714    5.213    7.440   -2.227   -2.162  4.193  0.068 
 H1 #24     S1 #1       2.939    0.278    0.716   -0.437    0.000  3.643  0.054 
 H1 #24     O1 #2       2.630    0.303    0.646   -0.343    0.000  3.368  0.034 
 H1 #24     C2 #6       3.375    0.000    0.105   -0.105    0.000  3.793  0.025 
 H1 #24     C9 #14      3.834   -0.024    0.021   -0.046    0.000  3.793  0.025 
 H2 #25     S1 #1       2.958    0.247    0.667   -0.420    0.000  3.643  0.054 
 H2 #25     O1 #2       3.116   -0.023    0.092   -0.115    0.000  3.368  0.034 
 H2 #25     C2 #6       2.868    0.343    0.643   -0.300    0.000  3.793  0.025 
 H2 #25     C3 #7       3.234    0.035    0.174   -0.139    0.000  3.793  0.025 
 H2 #25     C4 #8       3.030    0.150    0.361   -0.211    0.000  3.793  0.025 
 H2 #25     C5 #10      3.863   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H2 #25     C8 #13      3.741   -0.024    0.029   -0.054    0.000  3.793  0.025 
 H2 #25     C9 #14      2.965    0.213    0.456   -0.243    0.000  3.793  0.025 
 H3 #26     S1 #1       3.638   -0.054    0.055   -0.109    0.000  3.643  0.054 
 H3 #26     C2 #6       2.640    0.926    1.436   -0.510    0.000  3.793  0.025 
 H3 #26     C3 #7       3.559   -0.020    0.055   -0.074    0.000  3.793  0.025 
 H3 #26     C4 #8       4.063   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H3 #26     C10 #15     2.989    0.096    0.291   -0.195    0.000  3.633  0.027 
 H3 #26     O4 #16      2.843    0.027    0.211   -0.184    0.000  3.280  0.036 
 H4 #27     C2 #6       4.046   -0.022    0.011   -0.032    2.498  3.793  0.025 
 H4 #27     C3 #7       2.747    0.592    0.988   -0.396   -2.383  3.793  0.025 
 H4 #27     O3 #9       2.580    1.473    2.157   -0.684  -16.096  3.879  0.025 
 H4 #27     C7 #12      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #27     C8 #13      3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H4 #27     C9 #14      3.372    0.000    0.106   -0.106   -0.098  3.793  0.025 
 H5 #28     C4 #8       3.430   -0.008    0.086   -0.095    0.305  3.793  0.025 
 H5 #28     C8 #13      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H5 #28     C9 #14      3.849   -0.024    0.020   -0.045   -0.115  3.793  0.025 
 H5 #28     H4 #27      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H6 #29     C4 #8       3.932   -0.023    0.015   -0.039    0.355  3.793  0.025 
 H6 #29     C5 #10      3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H6 #29     C9 #14      3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H6 #29     H5 #28      2.489    0.049    0.185   -0.136    2.207  2.970  0.022 
 H7 #30     S1 #1       2.884    0.384    0.877   -0.493   18.422  3.643  0.054 
 H7 #30     O1 #2       2.651    0.268    0.594   -0.326  -11.988  3.368  0.034 
 H7 #30     O2 #3       3.607   -0.030    0.014   -0.044   -8.854  3.368  0.034 
 H7 #30     C4 #8       3.434   -0.009    0.085   -0.094    0.305  3.793  0.025 
 H7 #30     C5 #10      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H7 #30     C6 #11      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H7 #30     H6 #29      2.487    0.050    0.187   -0.137    2.209  2.970  0.022 
 H8 #31     C2 #6       2.487    0.677    1.154   -0.476    7.461  3.403  0.031 
 H8 #31     C3 #7       2.426    0.904    1.462   -0.557   -8.852  3.403  0.031 
 H8 #31     O3 #9       1.869    0.842    1.255   -0.412  -54.421  2.768  0.016 
 H8 #31     N3 #19      2.437   -0.017    0.030   -0.047  -22.974  2.540  0.018 
 H8 #31     C15 #23     3.340   -0.031    0.040   -0.071   -4.078  3.403  0.031 
 H9 #32     C11 #18     3.273    0.023    0.151   -0.128    4.801  3.793  0.025 
 H9 #32     C14 #22     3.370    0.001    0.107   -0.106   -1.639  3.793  0.025 
 H9 #32     C15 #23     3.799   -0.025    0.024   -0.049   -1.941  3.793  0.025 
 H10 #33    C11 #18     3.841   -0.024    0.021   -0.045    5.466  3.793  0.025 
 H10 #33    N3 #19      3.382   -0.032    0.041   -0.073   -6.749  3.450  0.032 
 H10 #33    C15 #23     3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H10 #33    H9 #32      2.502    0.044    0.175   -0.132    2.196  2.970  0.022 
 H11 #34    C11 #18     3.389   -0.003    0.100   -0.102    4.638  3.793  0.025 
 H11 #34    C12 #20     3.365    0.001    0.108   -0.107    1.750  3.793  0.025 
 H11 #34    H10 #33     2.505    0.042    0.172   -0.131    2.193  2.970  0.022 
 H12 #35    C10 #15     2.795    0.301    0.601   -0.300   10.776  3.633  0.027 
 H12 #35    O4 #16      2.254    1.556    2.371   -0.814  -12.324  3.280  0.036 
 H12 #35    N2 #17      2.737    0.333    0.662   -0.328   -7.332  3.563  0.030 
 H12 #35    N3 #19      3.378   -0.032    0.042   -0.073   -6.757  3.450  0.032 
 H12 #35    C12 #20     3.797   -0.025    0.024   -0.049    2.072  3.793  0.025 
 H12 #35    C13 #21     3.377   -0.001    0.104   -0.105   -1.635  3.793  0.025 
 H12 #35    H11 #34     2.459    0.066    0.214   -0.147    2.234  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEFRAW

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  2 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    N1 #3         9    C2 #4         3
 N2 #5        10    C3 #6         3    C4 #7        64    C5 #8        64
 C6 #9         1    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13      63    O1 #14        7    H1 #15        5    H2 #16       28
 H3 #17        5    H4 #18        5    H9 #19        5    H10 #20       5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    N1 #3       N=C    C2 #4       C=N 
 N2 #5       NC=O   C3 #6       C=ON   C4 #7       C5B    C5 #8       C5B 
 C6 #9       CR     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     C5A    O1 #14      O=CN   H1 #15      HC     H2 #16      HNCO
 H3 #17      HC     H4 #18      HC     H9 #19      HC     H10 #20     HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2      0.166    N1 #3     -0.576    C2 #4      0.450
 N2 #5     -0.490    C3 #6      0.716    C4 #7     -0.086    C5 #8     -0.181
 C6 #9      0.181    C7 #10     0.000    C8 #11     0.000    C9 #12     0.180
 C10 #13   -0.140    O1 #14    -0.570    H1 #15     0.060    H2 #16     0.370
 H3 #17     0.000    H4 #18     0.000    H9 #19     0.000    H10 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 N2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    O1 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H9 #19     0.000    H10 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -45.24984
 
 Bond Stretching          1.73787
 Angle Bending            7.81750
 Out-of-Plane Bending     0.00995
 Stretch-Bend            -0.88348
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -4.72366
     Total Torsion       -4.72366
 Nonbonded
     vdW Repulsion       40.67224
     vdW Attraction     -22.76952
     Net vdW             17.90272
 Electrostatic          -67.11074
 
     RMS gradient =  2.62E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.707    1.717   -0.010     0.025     3.589
 S1 #1      C10 #13       44   63     0      1.702    1.717   -0.015     0.057     3.589
 C1 #2      N1 #3         63    9     1      1.361    1.345    0.016     0.116     6.824
 C1 #2      C4 #7         63   64     0      1.382    1.377    0.005     0.014     7.118
 N1 #3      C2 #4          9    3     0      1.293    1.290    0.003     0.005    10.077
 C2 #4      N2 #5          3   10     0      1.373    1.369    0.004     0.008     5.829
 C2 #4      H1 #15         3    5     0      1.102    1.101    0.001     0.000     4.650
 N2 #5      C3 #6         10    3     0      1.377    1.369    0.008     0.026     5.829
 N2 #5      H2 #16        10   28     0      1.008    1.015   -0.007     0.021     6.663
 C3 #6      C4 #7          3   64     1      1.449    1.431    0.018     0.125     5.288
 C3 #6      O1 #14         3    7     0      1.227    1.222    0.005     0.020    12.950
 C4 #7      C5 #8         64   64     0      1.431    1.418    0.013     0.049     4.313
 C5 #8      C6 #9         64    1     0      1.500    1.469    0.031     0.301     4.518
 C5 #8      C10 #13       64   63     0      1.383    1.377    0.006     0.018     7.118
 C6 #9      C7 #10         1    1     0      1.537    1.508    0.029     0.251     4.258
 C6 #9      H3 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #9      H4 #18         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #10     C8 #11         1    1     0      1.535    1.508    0.027     0.217     4.258
 C7 #10     H5 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H6 #22         1    5     0      1.098    1.093    0.005     0.007     4.766
 C8 #11     C9 #12         1    1     0      1.537    1.508    0.029     0.237     4.258
 C8 #11     H7 #23         1    5     0      1.098    1.093    0.005     0.007     4.766
 C8 #11     H8 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     C10 #13        1   63     0      1.497    1.471    0.026     0.212     4.481
 C9 #12     H9 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H10 #20        1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     1.7379


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C10   63   44   63    0      92.028     88.495      3.533      0.524      1.962
 S1   C1 #2      N1    44   63    9    1     121.580    124.598     -3.018      0.196      0.963
 S1   C1 #2      C4    44   63   64    0     111.721    108.480      3.241      0.192      0.853
 N1   C1 #2      C4     9   63   64    1     126.699    134.237     -7.538      1.054      0.804
 C1   N1 #3      C2    63    9    3    1     114.064    109.989      4.075      0.441      1.247
 N1   C2 #4      N2     9    3   10    0     125.079    120.697      4.382      0.451      1.105
 N1   C2 #4      H1     9    3    5    0     121.278    119.491      1.787      0.043      0.623
 N2   C2 #4      H1    10    3    5    0     113.643    111.761      1.882      0.067      0.874
 C2   N2 #5      C3     3   10    3    0     123.050    120.274      2.776      0.117      0.709
 C2   N2 #5      H2     3   10   28    0     120.961    120.277      0.684      0.006      0.575
 C3   N2 #5      H2     3   10   28    0     115.988    120.277     -4.289      0.239      0.575
 N2   C3 #6      C4    10    3   64    1     113.718    113.233      0.485      0.006      1.098
 N2   C3 #6      O1    10    3    7    0     121.750    127.152     -5.402      0.602      0.907
 C4   C3 #6      O1    64    3    7    1     124.532    124.133      0.399      0.004      1.071
 C1   C4 #7      C3    63   64    3    1     117.387    124.890     -7.503      1.075      0.828
 C1   C4 #7      C5    63   64   64    0     112.559    108.239      4.320      0.344      0.866
 C3   C4 #7      C5     3   64   64    1     130.054    128.286      1.768      0.052      0.774
 C4   C5 #8      C6    64   64    1    0     127.132    128.061     -0.929      0.015      0.766
 C4   C5 #8      C10   64   64   63    0     110.843    108.239      2.604      0.126      0.866
 C6   C5 #8      C10    1   64   63    0     122.008    128.041     -6.033      0.645      0.776
 C5   C6 #9      C7    64    1    1    0     111.841    111.064      0.777      0.013      0.988
 C5   C6 #9      H3    64    1    5    0     108.493    110.457     -1.964      0.053      0.622
 C5   C6 #9      H4    64    1    5    0     110.527    110.457      0.070      0.000      0.622
 C7   C6 #9      H3     1    1    5    0     109.313    110.549     -1.236      0.021      0.636
 C7   C6 #9      H4     1    1    5    0     109.012    110.549     -1.537      0.033      0.636
 H3   C6 #9      H4     5    1    5    0     107.553    108.836     -1.283      0.019      0.516
 C6   C7 #10     C8     1    1    1    0     111.835    109.608      2.227      0.091      0.851
 C6   C7 #10     H5     1    1    5    0     109.439    110.549     -1.110      0.017      0.636
 C6   C7 #10     H6     1    1    5    0     109.483    110.549     -1.066      0.016      0.636
 C8   C7 #10     H5     1    1    5    0     110.013    110.549     -0.535      0.004      0.636
 C8   C7 #10     H6     1    1    5    0     108.993    110.549     -1.556      0.034      0.636
 H5   C7 #10     H6     5    1    5    0     106.952    108.836     -1.884      0.041      0.516
 C7   C8 #11     C9     1    1    1    0     111.702    109.608      2.094      0.081      0.851
 C7   C8 #11     H7     1    1    5    0     109.030    110.549     -1.519      0.033      0.636
 C7   C8 #11     H8     1    1    5    0     109.996    110.549     -0.553      0.004      0.636
 C9   C8 #11     H7     1    1    5    0     109.577    110.549     -0.972      0.013      0.636
 C9   C8 #11     H8     1    1    5    0     109.447    110.549     -1.102      0.017      0.636
 H7   C8 #11     H8     5    1    5    0     106.972    108.836     -1.864      0.040      0.516
 C8   C9 #12     C10    1    1   63    0     110.396    110.058      0.338      0.003      1.006
 C8   C9 #12     H9     1    1    5    0     109.386    110.549     -1.163      0.019      0.636
 C8   C9 #12     H10    1    1    5    0     109.321    110.549     -1.228      0.021      0.636
 C10  C9 #12     H9    63    1    5    0     111.144    110.467      0.677      0.006      0.621
 C10  C9 #12     H10   63    1    5    0     108.884    110.467     -1.583      0.034      0.621
 H9   C9 #12     H10    5    1    5    0     107.650    108.836     -1.186      0.016      0.516
 S1   C10 #13    C5    44   63   64    0     112.841    108.480      4.361      0.345      0.853
 S1   C10 #13    C9    44   63    1    0     121.939    122.101     -0.162      0.001      0.902
 C5   C10 #13    C9    64   63    1    0     125.204    131.378     -6.174      0.642      0.737

     TOTAL ANGLE STRAIN ENERGY =     7.8175


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C10   63   44   63    0      92.028      3.533     -0.010     -0.051      0.591
 C10  S1 #1      C1    63   44   63    0      92.028      3.533     -0.015     -0.077      0.591
 S1   C1 #2      N1    44   63    9    1     121.580     -3.018     -0.010      0.037      0.500
 N1   C1 #2      S1     9   63   44    1     121.580     -3.018      0.016     -0.035      0.300
 S1   C1 #2      C4    44   63   64    0     111.721      3.241     -0.010     -0.046      0.581
 C4   C1 #2      S1    64   63   44    0     111.721      3.241      0.005      0.018      0.426
 N1   C1 #2      C4     9   63   64    1     126.699     -7.538      0.016     -0.089      0.300
 C4   C1 #2      N1    64   63    9    1     126.699     -7.538      0.005     -0.030      0.300
 C1   N1 #3      C2    63    9    3    2     114.064      4.075      0.016      0.048      0.300
 C2   N1 #3      C1     3    9   63    2     114.064      4.075      0.003      0.008      0.300
 N1   C2 #4      N2     9    3   10    0     125.079      4.382      0.003      0.009      0.300
 N2   C2 #4      N1    10    3    9    0     125.079      4.382      0.004      0.014      0.300
 N1   C2 #4      H1     9    3    5    0     121.278      1.787      0.003      0.008      0.669
 H1   C2 #4      N1     5    3    9    0     121.278      1.787      0.001      0.000      0.037
 N2   C2 #4      H1    10    3    5    0     113.643      1.882      0.004      0.013      0.619
 H1   C2 #4      N2     5    3   10    0     113.643      1.882      0.001      0.000      0.169
 C2   N2 #5      C3     3   10    3    0     123.050      2.776      0.004     -0.007     -0.219
 C3   N2 #5      C2     3   10    3    0     123.050      2.776      0.008     -0.012     -0.219
 C2   N2 #5      H2     3   10   28    0     120.961      0.684      0.004      0.001      0.137
 H2   N2 #5      C2    28   10    3    0     120.961      0.684     -0.007     -0.001      0.066
 C3   N2 #5      H2     3   10   28    0     115.988     -4.289      0.008     -0.012      0.137
 H2   N2 #5      C3    28   10    3    0     115.988     -4.289     -0.007      0.005      0.066
 N2   C3 #6      C4    10    3   64    2     113.718      0.485      0.008      0.003      0.300
 C4   C3 #6      N2    64    3   10    2     113.718      0.485      0.018      0.007      0.300
 N2   C3 #6      O1    10    3    7    0     121.750     -5.402      0.008     -0.038      0.353
 O1   C3 #6      N2     7    3   10    0     121.750     -5.402      0.005     -0.048      0.771
 C4   C3 #6      O1    64    3    7    2     124.532      0.399      0.018      0.006      0.300
 O1   C3 #6      C4     7    3   64    2     124.532      0.399      0.005      0.001      0.300
 C1   C4 #7      C3    63   64    3    1     117.387     -7.503      0.005     -0.030      0.300
 C3   C4 #7      C1     3   64   63    1     117.387     -7.503      0.018     -0.104      0.300
 C1   C4 #7      C5    63   64   64    0     112.559      4.320      0.005      0.012      0.206
 C5   C4 #7      C1    64   64   63    0     112.559      4.320      0.013      0.004      0.030
 C3   C4 #7      C5     3   64   64    1     130.054      1.768      0.018      0.025      0.300
 C5   C4 #7      C3    64   64    3    1     130.054      1.768      0.013      0.017      0.300
 C4   C5 #8      C6    64   64    1    0     127.132     -0.929      0.013     -0.009      0.300
 C6   C5 #8      C4     1   64   64    0     127.132     -0.929      0.031     -0.022      0.300
 C4   C5 #8      C10   64   64   63    0     110.843      2.604      0.013      0.003      0.030
 C10  C5 #8      C4    63   64   64    0     110.843      2.604      0.006      0.008      0.206
 C6   C5 #8      C10    1   64   63    0     122.008     -6.033      0.031     -0.143      0.300
 C10  C5 #8      C6    63   64    1    0     122.008     -6.033      0.006     -0.027      0.300
 C5   C6 #9      C7    64    1    1    0     111.841      0.777      0.031      0.018      0.300
 C7   C6 #9      C5     1    1   64    0     111.841      0.777      0.029      0.017      0.300
 C5   C6 #9      H3    64    1    5    0     108.493     -1.964      0.031     -0.047      0.300
 H3   C6 #9      C5     5    1   64    0     108.493     -1.964      0.004     -0.002      0.100
 C5   C6 #9      H4    64    1    5    0     110.527      0.070      0.031      0.002      0.300
 H4   C6 #9      C5     5    1   64    0     110.527      0.070      0.003      0.000      0.100
 C7   C6 #9      H3     1    1    5    0     109.313     -1.236      0.029     -0.021      0.227
 H3   C6 #9      C7     5    1    1    0     109.313     -1.236      0.004     -0.001      0.070
 C7   C6 #9      H4     1    1    5    0     109.012     -1.537      0.029     -0.026      0.227
 H4   C6 #9      C7     5    1    1    0     109.012     -1.537      0.003     -0.001      0.070
 H3   C6 #9      H4     5    1    5    0     107.553     -1.283      0.004     -0.001      0.115
 H4   C6 #9      H3     5    1    5    0     107.553     -1.283      0.003     -0.001      0.115
 C6   C7 #10     C8     1    1    1    0     111.835      2.227      0.029      0.034      0.206
 C8   C7 #10     C6     1    1    1    0     111.835      2.227      0.027      0.032      0.206
 C6   C7 #10     H5     1    1    5    0     109.439     -1.110      0.029     -0.019      0.227
 H5   C7 #10     C6     5    1    1    0     109.439     -1.110      0.003     -0.001      0.070
 C6   C7 #10     H6     1    1    5    0     109.483     -1.066      0.029     -0.018      0.227
 H6   C7 #10     C6     5    1    1    0     109.483     -1.066      0.005     -0.001      0.070
 C8   C7 #10     H5     1    1    5    0     110.013     -0.535      0.027     -0.008      0.227
 H5   C7 #10     C8     5    1    1    0     110.013     -0.535      0.003      0.000      0.070
 C8   C7 #10     H6     1    1    5    0     108.993     -1.556      0.027     -0.024      0.227
 H6   C7 #10     C8     5    1    1    0     108.993     -1.556      0.005     -0.001      0.070
 H5   C7 #10     H6     5    1    5    0     106.952     -1.884      0.003     -0.002      0.115
 H6   C7 #10     H5     5    1    5    0     106.952     -1.884      0.005     -0.003      0.115
 C7   C8 #11     C9     1    1    1    0     111.702      2.094      0.027      0.030      0.206
 C9   C8 #11     C7     1    1    1    0     111.702      2.094      0.029      0.031      0.206
 C7   C8 #11     H7     1    1    5    0     109.030     -1.519      0.027     -0.024      0.227
 H7   C8 #11     C7     5    1    1    0     109.030     -1.519      0.005     -0.001      0.070
 C7   C8 #11     H8     1    1    5    0     109.996     -0.553      0.027     -0.009      0.227
 H8   C8 #11     C7     5    1    1    0     109.996     -0.553      0.003      0.000      0.070
 C9   C8 #11     H7     1    1    5    0     109.577     -0.972      0.029     -0.016      0.227
 H7   C8 #11     C9     5    1    1    0     109.577     -0.972      0.005     -0.001      0.070
 C9   C8 #11     H8     1    1    5    0     109.447     -1.102      0.029     -0.018      0.227
 H8   C8 #11     C9     5    1    1    0     109.447     -1.102      0.003     -0.001      0.070
 H7   C8 #11     H8     5    1    5    0     106.972     -1.864      0.005     -0.003      0.115
 H8   C8 #11     H7     5    1    5    0     106.972     -1.864      0.003     -0.002      0.115
 C8   C9 #12     C10    1    1   63    0     110.396      0.338      0.029      0.007      0.300
 C10  C9 #12     C8    63    1    1    0     110.396      0.338      0.026      0.007      0.300
 C8   C9 #12     H9     1    1    5    0     109.386     -1.163      0.029     -0.019      0.227
 H9   C9 #12     C8     5    1    1    0     109.386     -1.163      0.003     -0.001      0.070
 C8   C9 #12     H10    1    1    5    0     109.321     -1.228      0.029     -0.020      0.227
 H10  C9 #12     C8     5    1    1    0     109.321     -1.228      0.004     -0.001      0.070
 C10  C9 #12     H9    63    1    5    0     111.144      0.677      0.026      0.013      0.300
 H9   C9 #12     C10    5    1   63    0     111.144      0.677      0.003      0.000      0.100
 C10  C9 #12     H10   63    1    5    0     108.884     -1.583      0.026     -0.031      0.300
 H10  C9 #12     C10    5    1   63    0     108.884     -1.583      0.004     -0.002      0.100
 H9   C9 #12     H10    5    1    5    0     107.650     -1.186      0.003     -0.001      0.115
 H10  C9 #12     H9     5    1    5    0     107.650     -1.186      0.004     -0.001      0.115
 S1   C10 #13    C5    44   63   64    0     112.841      4.361     -0.015     -0.093      0.581
 C5   C10 #13    S1    64   63   44    0     112.841      4.361      0.006      0.028      0.426
 S1   C10 #13    C9    44   63    1    0     121.939     -0.162     -0.015      0.003      0.500
 C9   C10 #13    S1     1   63   44    0     121.939     -0.162      0.026     -0.003      0.300
 C5   C10 #13    C9    64   63    1    0     125.204     -6.174      0.006     -0.028      0.300
 C9   C10 #13    C5     1   63   64    0     125.204     -6.174      0.026     -0.122      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8835


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   C4 #7         44 63  9 64         0.145       0.000      0.050
 S1   C1   C4   N1 #3         44 63 64  9        -0.133       0.000      0.050
 N1   C1   C4   S1 #1          9 63 64 44         0.154       0.000      0.050
 N1   C2   N2   H1 #15         9  3 10  5         0.000       0.000      0.130
 N1   C2   H1   N2 #5          9  3  5 10         0.000       0.000      0.130
 N2   C2   H1   N1 #3         10  3  5  9         0.000       0.000      0.130
 C2   N2   C3   H2 #16         3 10  3 28        -0.366       0.000     -0.030
 C2   N2   H2   C3 #6          3 10 28  3         0.357       0.000     -0.030
 C3   N2   H2   C2 #4          3 10 28  3        -0.341       0.000     -0.030
 N2   C3   C4   O1 #14        10  3 64  7        -0.141       0.000      0.116
 N2   C3   O1   C4 #7         10  3  7 64         0.152       0.000      0.116
 C4   C3   O1   N2 #5         64  3  7 10        -0.156       0.000      0.116
 C1   C4   C3   C5 #8         63 64  3 64         0.155       0.000      0.040
 C1   C4   C5   C3 #6         63 64 64  3        -0.149       0.000      0.040
 C3   C4   C5   C1 #2          3 64 64 63         0.180       0.000      0.040
 C4   C5   C6   C10 #13       64 64  1 63         1.420       0.002      0.040
 C4   C5   C10  C6 #9         64 64 63  1        -1.212       0.001      0.040
 C6   C5   C10  C4 #7          1 64 63 64         1.335       0.002      0.040
 S1   C10  C5   C9 #12        44 63 64  1        -1.180       0.002      0.050
 S1   C10  C9   C5 #8         44 63  1 64         1.281       0.002      0.050
 C5   C10  C9   S1 #1         64 63  1 44        -1.331       0.002      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0099


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      C2       44  63   9   3     1    -179.697     0.000   0.000   1.800   0.000
 S1   C1 #2      C4 #7      C3       44  63  64   3     0     179.468     0.001   0.000   7.000   0.000
 S1   C1 #2      C4 #7      C5       44  63  64  64     0      -0.363     0.000   0.000   7.000   0.000
 S1   C10 #13    C5 #8      C4       44  63  64  64     0      -0.960     0.002   0.000   7.000   0.000
 S1   C10 #13    C5 #8      C6       44  63  64   1     0    -179.531     0.000   0.000   7.000   0.000
 S1   C10 #13    C9 #12     C8       44  63   1   1     0     165.042     0.000   0.000   0.000   0.000
 S1   C10 #13    C9 #12     H9       44  63   1   5     0      43.474     0.000   0.000   0.000   0.000
 S1   C10 #13    C9 #12     H10      44  63   1   5     0     -74.942     0.000   0.000   0.000   0.000
 C1   S1 #1      C10 #13    C5       63  44  63  64     0       0.656     0.001   0.000   7.000   0.000
 C1   S1 #1      C10 #13    C9       63  44  63   1     0     179.265     0.001   0.000   7.000   0.000
 C1   N1 #3      C2 #4      N2       63   9   3  10     0       0.004     0.000   0.000  16.000   0.000
 C1   N1 #3      C2 #4      H1       63   9   3   5     0     179.990     0.000   0.000  16.000   0.000
 C1   C4 #7      C3 #6      N2       63  64   3  10     1       0.453     0.000   0.000   2.500   0.000
 C1   C4 #7      C3 #6      O1       63  64   3   7     1    -179.376     0.000   0.000   2.500   0.000
 C1   C4 #7      C5 #8      C6       63  64  64   1     0     179.324     0.001   0.000   7.000   0.000
 C1   C4 #7      C5 #8      C10      63  64  64  63     0       0.844     0.002   0.000   7.000   0.000
 N1   C1 #2      S1 #1      C10       9  63  44  63     0     179.688     0.000   0.000   7.000   0.000
 N1   C1 #2      C4 #7      C3        9  63  64   3     0      -0.366     0.000   0.000   7.000   0.000
 N1   C1 #2      C4 #7      C5        9  63  64  64     0     179.802     0.000   0.000   7.000   0.000
 N1   C2 #4      N2 #5      C3        9   3  10   3     0       0.145     0.000   0.000   6.000   0.000
 N1   C2 #4      N2 #5      H2        9   3  10  28     0     179.719     0.000   0.000   6.000   0.000
 C2   N1 #3      C1 #2      C4        3   9  63  64     1       0.122     0.000   0.000   1.800   0.000
 C2   N2 #5      C3 #6      C4        3  10   3  64     2      -0.368     0.000   0.000   6.000   0.000
 C2   N2 #5      C3 #6      O1        3  10   3   7     0     179.467     0.000   0.776  -0.585  -0.145
 N2   C3 #6      C4 #7      C5       10   3  64  64     1    -179.750     0.000   0.000   2.500   0.000
 C3   N2 #5      C2 #4      H1        3  10   3   5     0    -179.842     0.000  -0.751   5.348   0.209
 C3   C4 #7      C5 #8      C6        3  64  64   1     0      -0.481     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C10       3  64  64  63     0    -178.961     0.002   0.000   7.000   0.000
 C4   C1 #2      S1 #1      C10      64  63  44  63     0      -0.156     0.000   0.000   7.000   0.000
 C4   C3 #6      N2 #5      H2       64   3  10  28     2    -179.961     0.000   0.000   6.000   0.000
 C4   C5 #8      C6 #9      C7       64  64   1   1     0     166.018     0.000   0.000   0.000   0.000
 C4   C5 #8      C6 #9      H3       64  64   1   5     0     -73.335     0.000   0.000   0.000   0.000
 C4   C5 #8      C6 #9      H4       64  64   1   5     0      44.362     0.000   0.000   0.000   0.000
 C4   C5 #8      C10 #13    C9       64  64  63   1     0    -179.516     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      O1       64  64   3   7     1       0.421     0.000   0.000   2.500   0.000
 C5   C6 #9      C7 #10     C8       64   1   1   1     0      44.281     0.048   0.000   0.000   0.300
 C5   C6 #9      C7 #10     H5       64   1   1   5     0     166.448     0.036   0.000   0.000   0.300
 C5   C6 #9      C7 #10     H6       64   1   1   5     0     -76.627     0.053   0.000   0.000   0.300
 C5   C10 #13    C9 #12     C8       64  63   1   1     0     -16.526     0.000   0.000   0.000   0.000
 C5   C10 #13    C9 #12     H9       64  63   1   5     0    -138.094     0.000   0.000   0.000   0.000
 C5   C10 #13    C9 #12     H10      64  63   1   5     0     103.490     0.000   0.000   0.000   0.000
 C6   C5 #8      C10 #13    C9        1  64  63   1     0       1.913     0.008   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9        1   1   1   1     0     -60.958     0.597   0.103   0.681   0.332
 C6   C7 #10     C8 #11     H7        1   1   1   5     0      60.290     0.003   0.639  -0.630   0.264
 C6   C7 #10     C8 #11     H8        1   1   1   5     0     177.297     0.000   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      C10       1   1  64  63     0     -15.657     0.000   0.000   0.000   0.000
 C7   C8 #11     C9 #12     C10       1   1   1  63     0      44.786     0.045   0.000   0.000   0.300
 C7   C8 #11     C9 #12     H9        1   1   1   5     0     167.388     0.005   0.639  -0.630   0.264
 C7   C8 #11     C9 #12     H10       1   1   1   5     0     -74.967    -0.147   0.639  -0.630   0.264
 C8   C7 #10     C6 #9      H3        1   1   1   5     0     -75.888    -0.152   0.639  -0.630   0.264
 C8   C7 #10     C6 #9      H4        1   1   1   5     0     166.805     0.006   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H5        1   1   1   5     0     177.204     0.000   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H6        1   1   1   5     0      60.233     0.003   0.639  -0.630   0.264
 C10  C5 #8      C6 #9      H3       63  64   1   5     0     104.990     0.000   0.000   0.000   0.000
 C10  C5 #8      C6 #9      H4       63  64   1   5     0    -137.313     0.000   0.000   0.000   0.000
 C10  C9 #12     C8 #11     H7       63   1   1   5     0     -76.144     0.050   0.000   0.000   0.300
 C10  C9 #12     C8 #11     H8       63   1   1   5     0     166.847     0.034   0.000   0.000   0.300
 O1   C3 #6      N2 #5      H2        7   3  10  28     0      -0.126     0.981   1.435   4.975  -0.454
 H1   C2 #4      N2 #5      H2        5   3  10  28     0      -0.268     0.071  -0.388   5.972   0.459
 H3   C6 #9      C7 #10     H5        5   1   1   5     0      46.279    -0.445   0.284  -1.386   0.314
 H3   C6 #9      C7 #10     H6        5   1   1   5     0     163.205    -0.053   0.284  -1.386   0.314
 H4   C6 #9      C7 #10     H5        5   1   1   5     0     -71.028    -1.026   0.284  -1.386   0.314
 H4   C6 #9      C7 #10     H6        5   1   1   5     0      45.898    -0.433   0.284  -1.386   0.314
 H9   C9 #12     C8 #11     H7        5   1   1   5     0      46.458    -0.451   0.284  -1.386   0.314
 H9   C9 #12     C8 #11     H8        5   1   1   5     0     -70.551    -1.020   0.284  -1.386   0.314
 H10  C9 #12     C8 #11     H7        5   1   1   5     0     164.103    -0.047   0.284  -1.386   0.314
 H10  C9 #12     C8 #11     H8        5   1   1   5     0      47.094    -0.470   0.284  -1.386   0.314
 H5   C7 #10     C8 #11     H7        5   1   1   5     0     -61.547    -0.861   0.284  -1.386   0.314
 H5   C7 #10     C8 #11     H8        5   1   1   5     0      55.459    -0.714   0.284  -1.386   0.314
 H6   C7 #10     C8 #11     H7        5   1   1   5     0    -178.518     0.000   0.284  -1.386   0.314
 H6   C7 #10     C8 #11     H8        5   1   1   5     0     -61.512    -0.860   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.7237


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -49.208    17.903    40.672   -22.770   -67.111     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      S1 #1       3.831   -0.064    0.406   -0.470   -2.310  4.198  0.129 
 N2 #5      S1 #1       4.343   -0.122    0.075   -0.197    2.963  4.162  0.130 
 N2 #5      C1 #2       2.639    4.965    7.120   -2.155   -7.533  4.055  0.068 
 C3 #6      S1 #1       3.929   -0.101    0.298   -0.399   -3.585  4.198  0.129 
 C3 #6      N1 #3       2.869    1.342    2.334   -0.993  -35.190  3.892  0.069 
 C4 #7      C2 #4       2.715    4.118    6.010   -1.892   -3.486  4.095  0.067 
 C5 #8      N1 #3       3.654   -0.030    0.216   -0.246    7.011  4.015  0.066 
 C5 #8      C2 #4       4.123   -0.067    0.061   -0.128   -6.482  4.095  0.067 
 C5 #8      N2 #5       3.755   -0.046    0.178   -0.224    5.805  4.055  0.068 
 C6 #9      S1 #1       4.017   -0.120    0.212   -0.332   -0.887  4.180  0.128 
 C6 #9      C1 #2       3.786   -0.047    0.168   -0.215    1.951  4.075  0.067 
 C6 #9      C3 #6       3.270    0.220    0.691   -0.471    9.721  3.961  0.068 
 C7 #10     S1 #1       4.528   -0.106    0.045   -0.152    0.000  4.180  0.128 
 C7 #10     C4 #7       3.888   -0.060    0.121   -0.181    0.000  4.075  0.067 
 C8 #11     S1 #1       4.097   -0.127    0.165   -0.292    0.000  4.180  0.128 
 C8 #11     C4 #7       4.280   -0.061    0.035   -0.096    0.000  4.075  0.067 
 C8 #11     C5 #8       2.871    2.196    3.474   -1.279    0.000  4.075  0.067 
 C9 #12     C1 #2       3.923   -0.063    0.108   -0.171    1.873  4.075  0.067 
 C9 #12     C4 #7       3.761   -0.042    0.182   -0.224   -1.012  4.075  0.067 
 C9 #12     C6 #9       3.042    0.701    1.423   -0.722    2.624  3.938  0.068 
 C10 #13    N1 #3       3.786   -0.055    0.139   -0.195    5.236  4.015  0.066 
 C10 #13    C2 #4       4.625   -0.047    0.014   -0.060   -4.475  4.095  0.067 
 C10 #13    N2 #5       4.637   -0.044    0.012   -0.056    4.860  4.055  0.068 
 C10 #13    C3 #6       3.731   -0.031    0.214   -0.245   -6.602  4.095  0.067 
 C10 #13    C7 #10      2.839    2.477    3.849   -1.372    0.000  4.075  0.067 
 O1 #14     C1 #2       3.569   -0.029    0.194   -0.223   -6.511  3.916  0.061 
 O1 #14     N1 #3       4.094   -0.052    0.016   -0.068   26.309  3.655  0.072 
 O1 #14     C2 #4       3.535   -0.051    0.151   -0.202  -17.820  3.776  0.066 
 O1 #14     C5 #8       3.067    0.513    1.107   -0.594    8.244  3.916  0.061 
 O1 #14     C6 #9       3.141    0.152    0.572   -0.419  -10.738  3.747  0.067 
 O1 #14     C10 #13     4.387   -0.044    0.014   -0.058    5.972  3.916  0.061 
 H1 #15     C1 #2       3.259    0.027    0.158   -0.132    0.750  3.793  0.025 
 H1 #15     C3 #6       3.356   -0.018    0.074   -0.092    3.141  3.633  0.027 
 H1 #15     C4 #7       3.812   -0.025    0.023   -0.048   -0.444  3.793  0.025 
 H2 #16     C1 #2       3.648   -0.027    0.013   -0.040    5.516  3.403  0.031 
 H2 #16     C4 #7       3.280   -0.030    0.050   -0.080   -2.380  3.403  0.031 
 H2 #16     O1 #14      2.468   -0.019    0.017   -0.036  -20.859  2.443  0.019 
 H2 #16     H1 #15      2.338    0.049    0.183   -0.134    2.315  2.792  0.021 
 H3 #17     C3 #6       3.437   -0.024    0.055   -0.079    0.000  3.633  0.027 
 H3 #17     C4 #7       3.010    0.168    0.388   -0.220    0.000  3.793  0.025 
 H3 #17     C8 #11      2.914    0.135    0.356   -0.221    0.000  3.599  0.028 
 H3 #17     C9 #12      3.615   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H3 #17     C10 #13     3.123    0.085    0.258   -0.174    0.000  3.793  0.025 
 H3 #17     O1 #14      3.150   -0.034    0.060   -0.094    0.000  3.280  0.036 
 H4 #18     C3 #6       3.115    0.032    0.182   -0.149    0.000  3.633  0.027 
 H4 #18     C4 #7       2.869    0.341    0.641   -0.300    0.000  3.793  0.025 
 H4 #18     C8 #11      3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H4 #18     C10 #13     3.324    0.010    0.126   -0.116    0.000  3.793  0.025 
 H4 #18     O1 #14      2.707    0.119    0.371   -0.252    0.000  3.280  0.036 
 H9 #19     S1 #1       2.965    0.639    1.190   -0.551    0.000  3.929  0.044 
 H9 #19     C5 #8       3.358    0.003    0.111   -0.109    0.000  3.793  0.025 
 H9 #19     C7 #10      3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H10 #20    S1 #1       3.157    0.246    0.614   -0.369    0.000  3.929  0.044 
 H10 #20    C5 #8       3.150    0.070    0.235   -0.164    0.000  3.793  0.025 
 H10 #20    C6 #9       3.602   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H10 #20    C7 #10      2.903    0.144    0.371   -0.227    0.000  3.599  0.028 
 H5 #21     C5 #8       3.444   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H5 #21     C9 #12      3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H5 #21     C10 #13     3.883   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H5 #21     H3 #17      2.406    0.102    0.271   -0.169    0.000  2.970  0.022 
 H5 #21     H4 #18      2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H6 #22     C5 #8       2.899    0.296    0.577   -0.280    0.000  3.793  0.025 
 H6 #22     C9 #12      2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H6 #22     C10 #13     3.110    0.092    0.270   -0.178    0.000  3.793  0.025 
 H6 #22     H3 #17      3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #22     H4 #18      2.400    0.107    0.279   -0.172    0.000  2.970  0.022 
 H6 #22     H10 #20     2.708   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H7 #23     S1 #1       4.368   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H7 #23     C5 #8       3.132    0.080    0.250   -0.171    0.000  3.793  0.025 
 H7 #23     C6 #9       2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H7 #23     C10 #13     2.869    0.342    0.642   -0.300    0.000  3.793  0.025 
 H7 #23     H3 #17      2.723   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H7 #23     H9 #19      2.410    0.099    0.266   -0.167    0.000  2.970  0.022 
 H7 #23     H10 #20     3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #23     H5 #21      2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H7 #23     H6 #22      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H8 #24     C5 #8       3.917   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H8 #24     C6 #9       3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H8 #24     C10 #13     3.425   -0.008    0.088   -0.095    0.000  3.793  0.025 
 H8 #24     H9 #19      2.561    0.021    0.134   -0.113    0.000  2.970  0.022 
 H8 #24     H10 #20     2.410    0.099    0.266   -0.167    0.000  2.970  0.022 
 H8 #24     H5 #21      2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H8 #24     H6 #22      2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEFYIL
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        16    P1 #3        25    O1 #4         6
 O2 #5         6    N1 #6        10    C1 #7         3    C2 #8         1
 C3 #9         1    C4 #10        1    C5 #11        1    C6 #12        1
 C7 #13        1    C8 #14        1    H1 #15       28    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 H15 #29       5    H16 #30       5    H17 #31       5    H18 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S-P    S2 #2       S=C    P1 #3       PO2    O1 #4       OPO 
 O2 #5       OPO    N1 #6       NC=S   C1 #7       C=SN   C2 #8       CR  
 C3 #9       CR     C4 #10      CR     C5 #11      CR     C6 #12      CR  
 C7 #13      CR     C8 #14      CR     H1 #15      HNCS   H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 H15 #29     HC     H16 #30     HC     H17 #31     HC     H18 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.677    S2 #2     -0.380    P1 #3      1.476    O1 #4     -0.551
 O2 #5     -0.551    N1 #6     -0.686    C1 #7      0.379    C2 #8      0.061
 C3 #9      0.280    C4 #10     0.000    C5 #11     0.000    C6 #12     0.280
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.370    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000    H16 #30    0.000    H17 #31    0.000    H18 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    P1 #3      0.000    O1 #4      0.000
 O2 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 H15 #29    0.000    H16 #30    0.000    H17 #31    0.000    H18 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -131.25092
 
 Bond Stretching          0.97540
 Angle Bending            6.56039
 Out-of-Plane Bending    -0.03792
 Stretch-Bend            -0.59716
 Bond Torsion
     Rotatable Bonds     -1.51865
     Ring Bonds           0.00000
     Total Torsion       -1.51865
 Nonbonded
     vdW Repulsion       38.00055
     vdW Attraction     -29.40793
     Net vdW              8.59263
 Electrostatic         -145.22561
 
     RMS gradient =  2.61E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      P1 #3         72   25     0      1.936    1.950   -0.014     0.056     3.744
 S2 #2      C1 #7         16    3     0      1.673    1.665    0.008     0.022     4.735
 P1 #3      O1 #4         25    6     0      1.616    1.630   -0.014     0.081     5.243
 P1 #3      O2 #5         25    6     0      1.616    1.630   -0.014     0.077     5.243
 P1 #3      N1 #6         25   10     0      1.681    1.714   -0.033     0.315     3.820
 O1 #4      C3 #9          6    1     0      1.423    1.418    0.005     0.008     5.047
 O2 #5      C6 #12         6    1     0      1.422    1.418    0.004     0.007     5.047
 N1 #6      C1 #7         10    3     0      1.354    1.369   -0.015     0.097     5.829
 N1 #6      H1 #15        10   28     0      1.011    1.015   -0.004     0.009     6.663
 C1 #7      C2 #8          3    1     0      1.505    1.492    0.013     0.052     4.190
 C2 #8      H2 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #8      H3 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #8      H4 #18         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C3 #9      C4 #10         1    1     0      1.522    1.508    0.014     0.058     4.258
 C3 #9      C5 #11         1    1     0      1.521    1.508    0.013     0.054     4.258
 C3 #9      H5 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #10     H6 #20         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #10     H7 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     H8 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #11     H9 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #11     H10 #24        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #11     H11 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #12     C7 #13         1    1     0      1.522    1.508    0.014     0.059     4.258
 C6 #12     C8 #14         1    1     0      1.522    1.508    0.014     0.058     4.258
 C6 #12     H12 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #13     H13 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #13     H14 #28        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #13     H15 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     H16 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #14     H17 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #14     H18 #32        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.9754


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #3      O1    72   25    6    0     114.822    112.058      2.764      0.200      1.219
 S1   P1 #3      O2    72   25    6    0     116.135    112.058      4.077      0.431      1.219
 S1   P1 #3      N1    72   25   10    0     114.101    114.624     -0.523      0.006      1.021
 O1   P1 #3      O2     6   25    6    0     101.372     99.311      2.061      0.162      1.769
 O1   P1 #3      N1     6   25   10    0     104.012    102.194      1.818      0.104      1.448
 O2   P1 #3      N1     6   25   10    0     104.804    102.194      2.610      0.212      1.448
 P1   O1 #4      C3    25    6    1    0     119.419    115.581      3.838      0.344      1.095
 P1   O2 #5      C6    25    6    1    0     119.979    115.581      4.398      0.450      1.095
 P1   N1 #6      C1    25   10    3    0     129.884    122.157      7.727      0.983      0.794
 P1   N1 #6      H1    25   10   28    0     114.357    122.785     -8.428      0.737      0.447
 C1   N1 #6      H1     3   10   28    0     115.406    120.277     -4.871      0.309      0.575
 S2   C1 #7      N1    16    3   10    0     118.513    123.150     -4.637      0.489      1.005
 S2   C1 #7      C2    16    3    1    0     121.050    119.986      1.064      0.023      0.949
 N1   C1 #7      C2    10    3    1    0     120.427    112.735      7.692      1.208      0.984
 C1   C2 #8      H2     3    1    5    0     111.412    108.385      3.027      0.128      0.650
 C1   C2 #8      H3     3    1    5    0     109.198    108.385      0.813      0.009      0.650
 C1   C2 #8      H4     3    1    5    0     111.415    108.385      3.030      0.128      0.650
 H2   C2 #8      H3     5    1    5    0     108.383    108.836     -0.453      0.002      0.516
 H2   C2 #8      H4     5    1    5    0     107.478    108.836     -1.358      0.021      0.516
 H3   C2 #8      H4     5    1    5    0     108.870    108.836      0.034      0.000      0.516
 O1   C3 #9      C4     6    1    1    0     108.265    108.133      0.132      0.000      0.992
 O1   C3 #9      C5     6    1    1    0     108.128    108.133     -0.005      0.000      0.992
 O1   C3 #9      H5     6    1    5    0     110.791    108.577      2.214      0.083      0.781
 C4   C3 #9      C5     1    1    1    0     111.127    109.608      1.519      0.043      0.851
 C4   C3 #9      H5     1    1    5    0     109.188    110.549     -1.361      0.026      0.636
 C5   C3 #9      H5     1    1    5    0     109.339    110.549     -1.210      0.021      0.636
 C3   C4 #10     H6     1    1    5    0     111.055    110.549      0.506      0.004      0.636
 C3   C4 #10     H7     1    1    5    0     111.321    110.549      0.772      0.008      0.636
 C3   C4 #10     H8     1    1    5    0     110.477    110.549     -0.072      0.000      0.636
 H6   C4 #10     H7     5    1    5    0     108.752    108.836     -0.084      0.000      0.516
 H6   C4 #10     H8     5    1    5    0     106.616    108.836     -2.220      0.057      0.516
 H7   C4 #10     H8     5    1    5    0     108.466    108.836     -0.370      0.002      0.516
 C3   C5 #11     H9     1    1    5    0     111.050    110.549      0.501      0.003      0.636
 C3   C5 #11     H10    1    1    5    0     111.317    110.549      0.768      0.008      0.636
 C3   C5 #11     H11    1    1    5    0     110.474    110.549     -0.075      0.000      0.636
 H9   C5 #11     H10    5    1    5    0     108.708    108.836     -0.128      0.000      0.516
 H9   C5 #11     H11    5    1    5    0     106.613    108.836     -2.223      0.057      0.516
 H10  C5 #11     H11    5    1    5    0     108.526    108.836     -0.310      0.001      0.516
 O2   C6 #12     C7     6    1    1    0     108.266    108.133      0.133      0.000      0.992
 O2   C6 #12     C8     6    1    1    0     108.256    108.133      0.123      0.000      0.992
 O2   C6 #12     H12    6    1    5    0     110.758    108.577      2.181      0.080      0.781
 C7   C6 #12     C8     1    1    1    0     110.919    109.608      1.311      0.032      0.851
 C7   C6 #12     H12    1    1    5    0     109.027    110.549     -1.522      0.033      0.636
 C8   C6 #12     H12    1    1    5    0     109.608    110.549     -0.941      0.012      0.636
 C6   C7 #13     H13    1    1    5    0     111.325    110.549      0.776      0.008      0.636
 C6   C7 #13     H14    1    1    5    0     111.072    110.549      0.523      0.004      0.636
 C6   C7 #13     H15    1    1    5    0     110.506    110.549     -0.043      0.000      0.636
 H13  C7 #13     H14    5    1    5    0     108.771    108.836     -0.065      0.000      0.516
 H13  C7 #13     H15    5    1    5    0     108.365    108.836     -0.471      0.003      0.516
 H14  C7 #13     H15    5    1    5    0     106.645    108.836     -2.191      0.055      0.516
 C6   C8 #14     H16    1    1    5    0     111.302    110.549      0.753      0.008      0.636
 C6   C8 #14     H17    1    1    5    0     110.639    110.549      0.090      0.000      0.636
 C6   C8 #14     H18    1    1    5    0     111.007    110.549      0.458      0.003      0.636
 H16  C8 #14     H17    5    1    5    0     108.485    108.836     -0.351      0.001      0.516
 H16  C8 #14     H18    5    1    5    0     108.692    108.836     -0.144      0.000      0.516
 H17  C8 #14     H18    5    1    5    0     106.559    108.836     -2.277      0.060      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.5604


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #3      O1    72   25    6    0     114.822      2.764     -0.014     -0.025      0.250
 O1   P1 #3      S1     6   25   72    0     114.822      2.764     -0.014     -0.025      0.250
 S1   P1 #3      O2    72   25    6    0     116.135      4.077     -0.014     -0.037      0.250
 O2   P1 #3      S1     6   25   72    0     116.135      4.077     -0.014     -0.036      0.250
 S1   P1 #3      N1    72   25   10    0     114.101     -0.523     -0.014      0.005      0.250
 N1   P1 #3      S1    10   25   72    0     114.101     -0.523     -0.033      0.011      0.250
 O1   P1 #3      O2     6   25    6    0     101.372      2.061     -0.014     -0.022      0.300
 O2   P1 #3      O1     6   25    6    0     101.372      2.061     -0.014     -0.022      0.300
 O1   P1 #3      N1     6   25   10    0     104.012      1.818     -0.014     -0.020      0.300
 N1   P1 #3      O1    10   25    6    0     104.012      1.818     -0.033     -0.045      0.300
 O2   P1 #3      N1     6   25   10    0     104.804      2.610     -0.014     -0.028      0.300
 N1   P1 #3      O2    10   25    6    0     104.804      2.610     -0.033     -0.064      0.300
 P1   O1 #4      C3    25    6    1    0     119.419      3.838     -0.014     -0.070      0.500
 C3   O1 #4      P1     1    6   25    0     119.419      3.838      0.005      0.013      0.300
 P1   O2 #5      C6    25    6    1    0     119.979      4.398     -0.014     -0.078      0.500
 C6   O2 #5      P1     1    6   25    0     119.979      4.398      0.004      0.014      0.300
 P1   N1 #6      C1    25   10    3    0     129.884      7.727     -0.033     -0.318      0.500
 C1   N1 #6      P1     3   10   25    0     129.884      7.727     -0.015     -0.087      0.300
 P1   N1 #6      H1    25   10   28    0     114.357     -8.428     -0.033      0.243      0.350
 H1   N1 #6      P1    28   10   25    0     114.357     -8.428     -0.004      0.005      0.050
 C1   N1 #6      H1     3   10   28    0     115.406     -4.871     -0.015      0.025      0.137
 H1   N1 #6      C1    28   10    3    0     115.406     -4.871     -0.004      0.004      0.066
 S2   C1 #7      N1    16    3   10    0     118.513     -4.637      0.008     -0.047      0.500
 N1   C1 #7      S2    10    3   16    0     118.513     -4.637     -0.015      0.052      0.300
 S2   C1 #7      C2    16    3    1    0     121.050      1.064      0.008      0.011      0.500
 C2   C1 #7      S2     1    3   16    0     121.050      1.064      0.013      0.011      0.300
 N1   C1 #7      C2    10    3    1    0     120.427      7.692     -0.015     -0.212      0.732
 C2   C1 #7      N1     1    3   10    0     120.427      7.692      0.013      0.057      0.223
 C1   C2 #8      H2     3    1    5    0     111.412      3.027      0.013      0.016      0.157
 H2   C2 #8      C1     5    1    3    0     111.412      3.027      0.002      0.002      0.115
 C1   C2 #8      H3     3    1    5    0     109.198      0.813      0.013      0.004      0.157
 H3   C2 #8      C1     5    1    3    0     109.198      0.813      0.001      0.000      0.115
 C1   C2 #8      H4     3    1    5    0     111.415      3.030      0.013      0.016      0.157
 H4   C2 #8      C1     5    1    3    0     111.415      3.030     -0.002     -0.002      0.115
 H2   C2 #8      H3     5    1    5    0     108.383     -0.453      0.002      0.000      0.115
 H3   C2 #8      H2     5    1    5    0     108.383     -0.453      0.001      0.000      0.115
 H2   C2 #8      H4     5    1    5    0     107.478     -1.358      0.002     -0.001      0.115
 H4   C2 #8      H2     5    1    5    0     107.478     -1.358     -0.002      0.001      0.115
 H3   C2 #8      H4     5    1    5    0     108.870      0.034      0.001      0.000      0.115
 H4   C2 #8      H3     5    1    5    0     108.870      0.034     -0.002      0.000      0.115
 O1   C3 #9      C4     6    1    1    0     108.265      0.132      0.005      0.001      0.417
 C4   C3 #9      O1     1    1    6    0     108.265      0.132      0.014      0.001      0.173
 O1   C3 #9      C5     6    1    1    0     108.128     -0.005      0.005      0.000      0.417
 C5   C3 #9      O1     1    1    6    0     108.128     -0.005      0.013      0.000      0.173
 O1   C3 #9      H5     6    1    5    0     110.791      2.214      0.005      0.011      0.436
 H5   C3 #9      O1     5    1    6    0     110.791      2.214      0.002      0.000      0.013
 C4   C3 #9      C5     1    1    1    0     111.127      1.519      0.014      0.011      0.206
 C5   C3 #9      C4     1    1    1    0     111.127      1.519      0.013      0.011      0.206
 C4   C3 #9      H5     1    1    5    0     109.188     -1.361      0.014     -0.011      0.227
 H5   C3 #9      C4     5    1    1    0     109.188     -1.361      0.002     -0.001      0.070
 C5   C3 #9      H5     1    1    5    0     109.339     -1.210      0.013     -0.009      0.227
 H5   C3 #9      C5     5    1    1    0     109.339     -1.210      0.002     -0.001      0.070
 C3   C4 #10     H6     1    1    5    0     111.055      0.506      0.014      0.004      0.227
 H6   C4 #10     C3     5    1    1    0     111.055      0.506      0.003      0.000      0.070
 C3   C4 #10     H7     1    1    5    0     111.321      0.772      0.014      0.006      0.227
 H7   C4 #10     C3     5    1    1    0     111.321      0.772      0.001      0.000      0.070
 C3   C4 #10     H8     1    1    5    0     110.477     -0.072      0.014     -0.001      0.227
 H8   C4 #10     C3     5    1    1    0     110.477     -0.072      0.002      0.000      0.070
 H6   C4 #10     H7     5    1    5    0     108.752     -0.084      0.003      0.000      0.115
 H7   C4 #10     H6     5    1    5    0     108.752     -0.084      0.001      0.000      0.115
 H6   C4 #10     H8     5    1    5    0     106.616     -2.220      0.003     -0.002      0.115
 H8   C4 #10     H6     5    1    5    0     106.616     -2.220      0.002     -0.001      0.115
 H7   C4 #10     H8     5    1    5    0     108.466     -0.370      0.001      0.000      0.115
 H8   C4 #10     H7     5    1    5    0     108.466     -0.370      0.002      0.000      0.115
 C3   C5 #11     H9     1    1    5    0     111.050      0.501      0.013      0.004      0.227
 H9   C5 #11     C3     5    1    1    0     111.050      0.501      0.003      0.000      0.070
 C3   C5 #11     H10    1    1    5    0     111.317      0.768      0.013      0.006      0.227
 H10  C5 #11     C3     5    1    1    0     111.317      0.768      0.001      0.000      0.070
 C3   C5 #11     H11    1    1    5    0     110.474     -0.075      0.013     -0.001      0.227
 H11  C5 #11     C3     5    1    1    0     110.474     -0.075      0.002      0.000      0.070
 H9   C5 #11     H10    5    1    5    0     108.708     -0.128      0.003      0.000      0.115
 H10  C5 #11     H9     5    1    5    0     108.708     -0.128      0.001      0.000      0.115
 H9   C5 #11     H11    5    1    5    0     106.613     -2.223      0.003     -0.002      0.115
 H11  C5 #11     H9     5    1    5    0     106.613     -2.223      0.002     -0.001      0.115
 H10  C5 #11     H11    5    1    5    0     108.526     -0.310      0.001      0.000      0.115
 H11  C5 #11     H10    5    1    5    0     108.526     -0.310      0.002      0.000      0.115
 O2   C6 #12     C7     6    1    1    0     108.266      0.133      0.004      0.001      0.417
 C7   C6 #12     O2     1    1    6    0     108.266      0.133      0.014      0.001      0.173
 O2   C6 #12     C8     6    1    1    0     108.256      0.123      0.004      0.001      0.417
 C8   C6 #12     O2     1    1    6    0     108.256      0.123      0.014      0.001      0.173
 O2   C6 #12     H12    6    1    5    0     110.758      2.181      0.004      0.010      0.436
 H12  C6 #12     O2     5    1    6    0     110.758      2.181      0.002      0.000      0.013
 C7   C6 #12     C8     1    1    1    0     110.919      1.311      0.014      0.010      0.206
 C8   C6 #12     C7     1    1    1    0     110.919      1.311      0.014      0.009      0.206
 C7   C6 #12     H12    1    1    5    0     109.027     -1.522      0.014     -0.012      0.227
 H12  C6 #12     C7     5    1    1    0     109.027     -1.522      0.002     -0.001      0.070
 C8   C6 #12     H12    1    1    5    0     109.608     -0.941      0.014     -0.007      0.227
 H12  C6 #12     C8     5    1    1    0     109.608     -0.941      0.002      0.000      0.070
 C6   C7 #13     H13    1    1    5    0     111.325      0.776      0.014      0.006      0.227
 H13  C7 #13     C6     5    1    1    0     111.325      0.776      0.001      0.000      0.070
 C6   C7 #13     H14    1    1    5    0     111.072      0.523      0.014      0.004      0.227
 H14  C7 #13     C6     5    1    1    0     111.072      0.523      0.003      0.000      0.070
 C6   C7 #13     H15    1    1    5    0     110.506     -0.043      0.014      0.000      0.227
 H15  C7 #13     C6     5    1    1    0     110.506     -0.043      0.002      0.000      0.070
 H13  C7 #13     H14    5    1    5    0     108.771     -0.065      0.001      0.000      0.115
 H14  C7 #13     H13    5    1    5    0     108.771     -0.065      0.003      0.000      0.115
 H13  C7 #13     H15    5    1    5    0     108.365     -0.471      0.001      0.000      0.115
 H15  C7 #13     H13    5    1    5    0     108.365     -0.471      0.002      0.000      0.115
 H14  C7 #13     H15    5    1    5    0     106.645     -2.191      0.003     -0.002      0.115
 H15  C7 #13     H14    5    1    5    0     106.645     -2.191      0.002     -0.001      0.115
 C6   C8 #14     H16    1    1    5    0     111.302      0.753      0.014      0.006      0.227
 H16  C8 #14     C6     5    1    1    0     111.302      0.753      0.001      0.000      0.070
 C6   C8 #14     H17    1    1    5    0     110.639      0.090      0.014      0.001      0.227
 H17  C8 #14     C6     5    1    1    0     110.639      0.090      0.002      0.000      0.070
 C6   C8 #14     H18    1    1    5    0     111.007      0.458      0.014      0.004      0.227
 H18  C8 #14     C6     5    1    1    0     111.007      0.458      0.003      0.000      0.070
 H16  C8 #14     H17    5    1    5    0     108.485     -0.351      0.001      0.000      0.115
 H17  C8 #14     H16    5    1    5    0     108.485     -0.351      0.002      0.000      0.115
 H16  C8 #14     H18    5    1    5    0     108.692     -0.144      0.001      0.000      0.115
 H18  C8 #14     H16    5    1    5    0     108.692     -0.144      0.003      0.000      0.115
 H17  C8 #14     H18    5    1    5    0     106.559     -2.277      0.002     -0.001      0.115
 H18  C8 #14     H17    5    1    5    0     106.559     -2.277      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5972


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   N1   C1   H1 #15        25 10  3 28        -6.587      -0.019     -0.020
 P1   N1   H1   C1 #7         25 10 28  3         5.545      -0.013     -0.020
 C1   N1   H1   P1 #3          3 10 28 25        -5.592      -0.014     -0.020
 S2   C1   N1   C2 #8         16  3 10  1        -0.970       0.003      0.130
 S2   C1   C2   N1 #6         16  3  1 10         0.995       0.003      0.130
 N1   C1   C2   S2 #2         10  3  1 16        -0.989       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0379


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   P1 #3      O1 #4      C3       72  25   6   1     0     -66.577     0.019   0.000   0.000   0.650
 S1   P1 #3      O2 #5      C6       72  25   6   1     0     -59.829     0.000   0.000   0.000   0.650
 S1   P1 #3      N1 #6      C1       72  25  10   3     0    -167.581     0.000   0.000   0.000   0.000
 S1   P1 #3      N1 #6      H1       72  25  10  28     0       5.185     0.000   0.000   0.000   0.000
 S2   C1 #7      N1 #6      P1       16   3  10  25     0     175.186     0.042   0.000   6.000   0.000
 S2   C1 #7      N1 #6      H1       16   3  10  28     0       2.481     0.011   0.000   6.000   0.000
 S2   C1 #7      C2 #8      H2       16   3   1   5     0      25.159     0.260   0.000   0.400   0.300
 S2   C1 #7      C2 #8      H3       16   3   1   5     0     -94.527     0.583   0.000   0.400   0.300
 S2   C1 #7      C2 #8      H4       16   3   1   5     0     145.180     0.318   0.000   0.400   0.300
 P1   O1 #4      C3 #9      C4       25   6   1   1     0    -114.345     0.196   0.000   0.000   0.200
 P1   O1 #4      C3 #9      C5       25   6   1   1     0     125.163     0.196   0.000   0.000   0.200
 P1   O1 #4      C3 #9      H5       25   6   1   5     0       5.359     0.060   0.000   0.000   0.061
 P1   O2 #5      C6 #12     C7       25   6   1   1     0    -122.160     0.199   0.000   0.000   0.200
 P1   O2 #5      C6 #12     C8       25   6   1   1     0     117.522     0.199   0.000   0.000   0.200
 P1   O2 #5      C6 #12     H12      25   6   1   5     0      -2.672     0.061   0.000   0.000   0.061
 P1   N1 #6      C1 #7      C2       25  10   3   1     0      -3.689     0.025   0.000   6.000   0.000
 O1   P1 #3      O2 #5      C6        6  25   6   1     0     175.026     0.013   0.000   0.000   0.777
 O1   P1 #3      N1 #6      C1        6  25  10   3     0     -41.734     0.000   0.000   0.000   0.000
 O1   P1 #3      N1 #6      H1        6  25  10  28     0     131.033     0.000   0.000   0.000   0.000
 O1   C3 #9      C4 #10     H6        6   1   1   5     0     -57.204     0.255  -0.654   1.072   0.279
 O1   C3 #9      C4 #10     H7        6   1   1   5     0    -178.538     0.001  -0.654   1.072   0.279
 O1   C3 #9      C4 #10     H8        6   1   1   5     0      60.884     0.332  -0.654   1.072   0.279
 O1   C3 #9      C5 #11     H9        6   1   1   5     0      57.939     0.270  -0.654   1.072   0.279
 O1   C3 #9      C5 #11     H10       6   1   1   5     0     179.211     0.000  -0.654   1.072   0.279
 O1   C3 #9      C5 #11     H11       6   1   1   5     0     -60.141     0.316  -0.654   1.072   0.279
 O2   P1 #3      O1 #4      C3        6  25   6   1     0      59.443     0.000   0.000   0.000   0.777
 O2   P1 #3      N1 #6      C1        6  25  10   3     0      64.297     0.000   0.000   0.000   0.000
 O2   P1 #3      N1 #6      H1        6  25  10  28     0    -122.937     0.000   0.000   0.000   0.000
 O2   C6 #12     C7 #13     H13       6   1   1   5     0    -177.899     0.002  -0.654   1.072   0.279
 O2   C6 #12     C7 #13     H14       6   1   1   5     0     -56.525     0.241  -0.654   1.072   0.279
 O2   C6 #12     C7 #13     H15       6   1   1   5     0      61.629     0.348  -0.654   1.072   0.279
 O2   C6 #12     C8 #14     H16       6   1   1   5     0     179.128     0.000  -0.654   1.072   0.279
 O2   C6 #12     C8 #14     H17       6   1   1   5     0     -60.174     0.317  -0.654   1.072   0.279
 O2   C6 #12     C8 #14     H18       6   1   1   5     0      57.916     0.270  -0.654   1.072   0.279
 N1   P1 #3      O1 #4      C3       10  25   6   1     0     168.034     0.062   0.000   0.000   0.650
 N1   P1 #3      O2 #5      C6       10  25   6   1     0      67.051     0.022   0.000   0.000   0.650
 N1   C1 #7      C2 #8      H2       10   3   1   5     0    -155.995     0.127  -0.412   0.693   0.087
 N1   C1 #7      C2 #8      H3       10   3   1   5     0      84.319     0.491  -0.412   0.693   0.087
 N1   C1 #7      C2 #8      H4       10   3   1   5     0     -35.974    -0.103  -0.412   0.693   0.087
 C2   C1 #7      N1 #6      H1        1   3  10  28     0    -176.394     0.035  -0.294   5.805   1.342
 C4   C3 #9      C5 #11     H9        1   1   1   5     0     -60.749    -0.004   0.639  -0.630   0.264
 C4   C3 #9      C5 #11     H10       1   1   1   5     0      60.522    -0.001   0.639  -0.630   0.264
 C4   C3 #9      C5 #11     H11       1   1   1   5     0    -178.830     0.000   0.639  -0.630   0.264
 C5   C3 #9      C4 #10     H6        1   1   1   5     0      61.402    -0.013   0.639  -0.630   0.264
 C5   C3 #9      C4 #10     H7        1   1   1   5     0     -59.932     0.008   0.639  -0.630   0.264
 C5   C3 #9      C4 #10     H8        1   1   1   5     0     179.491     0.000   0.639  -0.630   0.264
 C7   C6 #12     C8 #14     H16       1   1   1   5     0      60.481     0.000   0.639  -0.630   0.264
 C7   C6 #12     C8 #14     H17       1   1   1   5     0    -178.821     0.000   0.639  -0.630   0.264
 C7   C6 #12     C8 #14     H18       1   1   1   5     0     -60.731    -0.004   0.639  -0.630   0.264
 C8   C6 #12     C7 #13     H13       1   1   1   5     0     -59.257     0.018   0.639  -0.630   0.264
 C8   C6 #12     C7 #13     H14       1   1   1   5     0      62.116    -0.022   0.639  -0.630   0.264
 C8   C6 #12     C7 #13     H15       1   1   1   5     0    -179.730     0.000   0.639  -0.630   0.264
 H5   C3 #9      C4 #10     H6        5   1   1   5     0    -177.910    -0.001   0.284  -1.386   0.314
 H5   C3 #9      C4 #10     H7        5   1   1   5     0      60.756    -0.844   0.284  -1.386   0.314
 H5   C3 #9      C4 #10     H8        5   1   1   5     0     -59.821    -0.822   0.284  -1.386   0.314
 H5   C3 #9      C5 #11     H9        5   1   1   5     0     178.652     0.000   0.284  -1.386   0.314
 H5   C3 #9      C5 #11     H10       5   1   1   5     0     -60.077    -0.828   0.284  -1.386   0.314
 H5   C3 #9      C5 #11     H11       5   1   1   5     0      60.572    -0.840   0.284  -1.386   0.314
 H12  C6 #12     C7 #13     H13       5   1   1   5     0      61.529    -0.861   0.284  -1.386   0.314
 H12  C6 #12     C7 #13     H14       5   1   1   5     0    -177.097    -0.002   0.284  -1.386   0.314
 H12  C6 #12     C7 #13     H15       5   1   1   5     0     -58.943    -0.802   0.284  -1.386   0.314
 H12  C6 #12     C8 #14     H16       5   1   1   5     0     -59.961    -0.826   0.284  -1.386   0.314
 H12  C6 #12     C8 #14     H17       5   1   1   5     0      60.736    -0.843   0.284  -1.386   0.314
 H12  C6 #12     C8 #14     H18       5   1   1   5     0     178.827     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.5186


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -138.152     8.593    38.001   -29.408  -145.226    -1.519

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       5.547   -0.147    0.029   -0.175   15.269  4.680  0.268 
 P1 #3      S2 #2       4.248   -0.210    0.258   -0.469  -32.497  4.315  0.212 
 O1 #4      S2 #2       4.691   -0.080    0.030   -0.111   14.672  4.273  0.102 
 O2 #5      S2 #2       4.847   -0.070    0.020   -0.089   14.204  4.273  0.102 
 C1 #7      S1 #1       4.352   -0.119    0.139   -0.258  -14.522  4.407  0.119 
 C1 #7      O1 #4       3.123    0.239    0.719   -0.480  -16.397  3.799  0.067 
 C1 #7      O2 #5       3.300    0.046    0.382   -0.336  -15.532  3.799  0.067 
 C2 #8      S1 #1       5.072   -0.073    0.018   -0.091   -2.679  4.393  0.117 
 C2 #8      P1 #3       3.196    0.362    1.230   -0.868    6.908  3.842  0.131 
 C2 #8      O1 #4       2.975    0.508    1.139   -0.632   -3.691  3.771  0.068 
 C2 #8      O2 #5       3.309    0.024    0.342   -0.318   -3.324  3.771  0.068 
 C3 #9      S1 #1       3.559    0.552    1.469   -0.916  -13.086  4.393  0.117 
 C3 #9      O2 #5       2.997    0.451    1.054   -0.603  -12.615  3.771  0.068 
 C3 #9      N1 #6       3.944   -0.070    0.063   -0.133  -11.977  3.914  0.070 
 C3 #9      C1 #7       4.466   -0.047    0.014   -0.062    7.804  3.961  0.068 
 C3 #9      C2 #8       4.049   -0.066    0.047   -0.113    1.384  3.938  0.068 
 C4 #10     S1 #1       4.907   -0.085    0.028   -0.113    0.000  4.393  0.117 
 C4 #10     P1 #3       3.605   -0.105    0.292   -0.397    0.000  3.842  0.131 
 C4 #10     O2 #5       3.432   -0.030    0.221   -0.251    0.000  3.771  0.068 
 C4 #10     C2 #8       3.932   -0.068    0.069   -0.137    0.000  3.938  0.068 
 C5 #11     S1 #1       4.143   -0.098    0.244   -0.342    0.000  4.393  0.117 
 C5 #11     P1 #3       3.694   -0.123    0.215   -0.338    0.000  3.842  0.131 
 C6 #12     S1 #1       3.535    0.628    1.586   -0.959  -13.176  4.393  0.117 
 C6 #12     S2 #2       5.167   -0.066    0.013   -0.079   -6.772  4.372  0.118 
 C6 #12     O1 #4       3.861   -0.066    0.050   -0.116   -9.827  3.771  0.068 
 C6 #12     N1 #6       3.193    0.291    0.815   -0.524  -14.752  3.914  0.070 
 C6 #12     C1 #7       3.894   -0.067    0.084   -0.152    8.936  3.961  0.068 
 C6 #12     C2 #8       4.148   -0.062    0.035   -0.096    1.351  3.938  0.068 
 C6 #12     C3 #9       4.379   -0.051    0.017   -0.068    5.878  3.938  0.068 
 C7 #13     S1 #1       4.925   -0.084    0.026   -0.110    0.000  4.393  0.117 
 C7 #13     S2 #2       4.994   -0.078    0.021   -0.099    0.000  4.372  0.118 
 C7 #13     P1 #3       3.678   -0.121    0.228   -0.348    0.000  3.842  0.131 
 C7 #13     N1 #6       3.724   -0.062    0.131   -0.193    0.000  3.914  0.070 
 C7 #13     C1 #7       3.928   -0.068    0.075   -0.143    0.000  3.961  0.068 
 C7 #13     C2 #8       3.953   -0.068    0.064   -0.132    0.000  3.938  0.068 
 C8 #14     S1 #1       4.026   -0.064    0.349   -0.413    0.000  4.393  0.117 
 C8 #14     P1 #3       3.639   -0.113    0.260   -0.373    0.000  3.842  0.131 
 H1 #15     S1 #1       3.012   -0.027    0.019   -0.045  -20.382  2.924  0.028 
 H1 #15     S2 #2       2.646   -0.012    0.092   -0.104  -12.988  2.912  0.028 
 H1 #15     C2 #8       3.374   -0.032    0.023   -0.054    1.642  3.276  0.033 
 H2 #16     S2 #2       2.848    1.696    2.571   -0.875    0.000  4.159  0.038 
 H2 #16     N1 #6       3.360   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H3 #17     S2 #2       3.286    0.278    0.628   -0.350    0.000  4.159  0.038 
 H3 #17     P1 #3       3.442   -0.061    0.062   -0.123    0.000  3.449  0.061 
 H3 #17     O1 #4       2.716    0.143    0.406   -0.263    0.000  3.325  0.035 
 H3 #17     N1 #6       2.950    0.091    0.294   -0.203    0.000  3.563  0.030 
 H3 #17     C3 #9       3.709   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H3 #17     C4 #10      3.569   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H4 #18     S2 #2       3.624    0.022    0.208   -0.186    0.000  4.159  0.038 
 H4 #18     P1 #3       2.877    0.156    0.550   -0.394    0.000  3.449  0.061 
 H4 #18     O1 #4       2.722    0.137    0.396   -0.259    0.000  3.325  0.035 
 H4 #18     O2 #5       2.526    0.463    0.882   -0.419    0.000  3.325  0.035 
 H4 #18     N1 #6       2.680    0.447    0.823   -0.376    0.000  3.563  0.030 
 H4 #18     C3 #9       3.551   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H4 #18     C4 #10      3.286   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H4 #18     C6 #12      3.413   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H4 #18     C7 #13      3.220   -0.004    0.112   -0.116    0.000  3.599  0.028 
 H5 #19     S1 #1       3.179    0.485    0.927   -0.442    0.000  4.182  0.037 
 H5 #19     P1 #3       2.635    0.732    1.425   -0.693    0.000  3.449  0.061 
 H5 #19     O2 #5       2.739    0.121    0.370   -0.249    0.000  3.325  0.035 
 H6 #20     O1 #4       2.636    0.244    0.562   -0.318    0.000  3.325  0.035 
 H6 #20     C2 #8       3.636   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H6 #20     C5 #11      2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H6 #20     H3 #17      3.034   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H6 #20     H5 #19      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #21     O1 #4       3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H7 #21     C5 #11      2.774    0.300    0.603   -0.303    0.000  3.599  0.028 
 H7 #21     H5 #19      2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H8 #22     P1 #3       3.479   -0.060    0.054   -0.115    0.000  3.449  0.061 
 H8 #22     O1 #4       2.656    0.215    0.518   -0.303    0.000  3.325  0.035 
 H8 #22     O2 #5       2.856    0.039    0.229   -0.190    0.000  3.325  0.035 
 H8 #22     C2 #8       3.547   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H8 #22     C5 #11      3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H8 #22     H4 #18      2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H8 #22     H5 #19      2.487    0.050    0.187   -0.137    0.000  2.970  0.022 
 H9 #23     O1 #4       2.639    0.240    0.556   -0.316    0.000  3.325  0.035 
 H9 #23     C4 #10      2.777    0.295    0.597   -0.301    0.000  3.599  0.028 
 H9 #23     H5 #19      3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #23     H6 #20      2.600    0.009    0.112   -0.103    0.000  2.970  0.022 
 H9 #23     H7 #21      3.141   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H10 #24    O1 #4       3.347   -0.035    0.032   -0.068    0.000  3.325  0.035 
 H10 #24    C4 #10      2.779    0.293    0.593   -0.300    0.000  3.599  0.028 
 H10 #24    H5 #19      2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H10 #24    H7 #21      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H11 #25    S1 #1       3.597    0.039    0.239   -0.200    0.000  4.182  0.037 
 H11 #25    P1 #3       3.632   -0.055    0.031   -0.086    0.000  3.449  0.061 
 H11 #25    O1 #4       2.647    0.227    0.537   -0.310    0.000  3.325  0.035 
 H11 #25    C4 #10      3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H11 #25    H5 #19      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H12 #26    S1 #1       3.169    0.507    0.959   -0.451    0.000  4.182  0.037 
 H12 #26    P1 #3       2.645    0.695    1.371   -0.676    0.000  3.449  0.061 
 H12 #26    N1 #6       2.907    0.123    0.346   -0.223    0.000  3.563  0.030 
 H12 #26    C1 #7       3.798   -0.026    0.016   -0.041    0.000  3.633  0.027 
 H13 #27    O2 #5       3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H13 #27    C8 #14      2.765    0.314    0.624   -0.310    0.000  3.599  0.028 
 H13 #27    H12 #26     2.508    0.041    0.170   -0.130    0.000  2.970  0.022 
 H14 #28    O2 #5       2.631    0.251    0.573   -0.322    0.000  3.325  0.035 
 H14 #28    C8 #14      2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H14 #28    H4 #18      3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H14 #28    H12 #26     3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H15 #29    S2 #2       4.005   -0.036    0.061   -0.097    0.000  4.159  0.038 
 H15 #29    P1 #3       3.605   -0.056    0.034   -0.091    0.000  3.449  0.061 
 H15 #29    O2 #5       2.662    0.206    0.505   -0.299    0.000  3.325  0.035 
 H15 #29    N1 #6       3.186   -0.004    0.120   -0.123    0.000  3.563  0.030 
 H15 #29    C1 #7       3.103    0.037    0.190   -0.153    0.000  3.633  0.027 
 H15 #29    C2 #8       3.207   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H15 #29    C8 #14      3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H15 #29    H4 #18      2.703   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H15 #29    H12 #26     2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H16 #30    O2 #5       3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H16 #30    C7 #13      2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H16 #30    H12 #26     2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 H16 #30    H13 #27     2.582    0.014    0.121   -0.107    0.000  2.970  0.022 
 H17 #31    S1 #1       3.429    0.140    0.412   -0.272    0.000  4.182  0.037 
 H17 #31    P1 #3       3.531   -0.059    0.045   -0.104    0.000  3.449  0.061 
 H17 #31    O2 #5       2.653    0.220    0.526   -0.306    0.000  3.325  0.035 
 H17 #31    C7 #13      3.463   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H17 #31    H12 #26     2.502    0.044    0.175   -0.132    0.000  2.970  0.022 
 H18 #32    O2 #5       2.641    0.237    0.552   -0.315    0.000  3.325  0.035 
 H18 #32    C7 #13      2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H18 #32    H12 #26     3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H18 #32    H13 #27     3.128   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H18 #32    H14 #28     2.601    0.009    0.111   -0.102    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEGFIT

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    O1 #2        32    O2 #3        32    N1 #4         9
 N2 #5        10    N3 #6        10    C1 #7         3    C2 #8         3
 C3 #9        41    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    H1 #16       28
 H2 #17       28    H3 #18       28    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    O1 #2       O2CM   O2 #3       O2CM   N1 #4       N=C 
 N2 #5       NC=S   N3 #6       NC=S   C1 #7       C=SN   C2 #8       C=N 
 C3 #9       CO2M   C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     H1 #16      HNCS
 H2 #17      HNCS   H3 #18      HNCS   H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    O1 #2     -0.900    O2 #3     -0.900    N1 #4     -0.512
 N2 #5     -0.368    N3 #6     -0.800    C1 #7      0.500    C2 #8      0.217
 C3 #9      0.947    C4 #10     0.086    C5 #11    -0.150    C6 #12    -0.150
 C7 #13    -0.150    C8 #14    -0.150    C9 #15    -0.150    H1 #16     0.370
 H2 #17     0.370    H3 #18     0.370    H4 #19     0.150    H5 #20     0.150
 H6 #21     0.150    H7 #22     0.150    H8 #23     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2     -0.500    O2 #3     -0.500    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     80.75242
 
 Bond Stretching          3.43468
 Angle Bending            6.74705
 Out-of-Plane Bending    -0.79798
 Stretch-Bend             1.18268
 Bond Torsion
     Rotatable Bonds     10.50233
     Ring Bonds           0.07046
     Total Torsion       10.57279
 Nonbonded
     vdW Repulsion       47.72716
     vdW Attraction     -23.84516
     Net vdW             23.88199
 Electrostatic           35.73121
 
     RMS gradient =  3.17E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #7         16    3     0      1.660    1.665   -0.005     0.009     4.735
 O1 #2      C3 #9         32   41     0      1.272    1.261    0.011     0.077     9.756
 O2 #3      C3 #9         32   41     0      1.272    1.261    0.011     0.085     9.756
 N1 #4      N2 #5          9   10     0      1.368    1.347    0.021     0.137     4.480
 N1 #4      C2 #8          9    3     0      1.311    1.290    0.021     0.293    10.077
 N2 #5      C1 #7         10    3     0      1.368    1.369   -0.001     0.000     5.829
 N2 #5      H1 #16        10   28     0      1.013    1.015   -0.002     0.002     6.663
 N3 #6      C1 #7         10    3     0      1.357    1.369   -0.012     0.066     5.829
 N3 #6      H2 #17        10   28     0      1.021    1.015    0.006     0.016     6.663
 N3 #6      H3 #18        10   28     0      1.006    1.015   -0.009     0.037     6.663
 C2 #8      C3 #9          3   41     0      1.550    1.482    0.068     1.258     4.286
 C2 #8      C4 #10         3   37     1      1.487    1.457    0.030     0.275     4.488
 C4 #10     C5 #11        37   37     0      1.400    1.374    0.026     0.249     5.573
 C4 #10     C9 #15        37   37     0      1.396    1.374    0.022     0.187     5.573
 C5 #11     C6 #12        37   37     0      1.395    1.374    0.021     0.169     5.573
 C5 #11     H4 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #12     C7 #13        37   37     0      1.396    1.374    0.022     0.187     5.573
 C6 #12     H5 #20        37    5     0      1.086    1.084    0.002     0.002     5.306
 C7 #13     C8 #14        37   37     0      1.397    1.374    0.023     0.195     5.573
 C7 #13     H6 #21        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #14     C9 #15        37   37     0      1.395    1.374    0.021     0.177     5.573
 C8 #14     H7 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 C9 #15     H8 #23        37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     3.4347


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #4      C2    10    9    3    0     119.546    109.548      9.998      2.782      1.365
 N1   N2 #5      C1     9   10    3    0     119.704    116.443      3.261      0.267      1.174
 N1   N2 #5      H1     9   10   28    0     119.901    114.501      5.400      0.462      0.751
 C1   N2 #5      H1     3   10   28    0     119.312    120.277     -0.965      0.012      0.575
 C1   N3 #6      H2     3   10   28    0     113.351    120.277     -6.926      0.634      0.575
 C1   N3 #6      H3     3   10   28    0     121.241    120.277      0.964      0.012      0.575
 H2   N3 #6      H3    28   10   28    0     119.991    115.630      4.361      0.176      0.435
 S1   C1 #7      N2    16    3   10    0     122.998    123.150     -0.152      0.001      1.005
 S1   C1 #7      N3    16    3   10    0     122.365    123.150     -0.785      0.014      1.005
 N2   C1 #7      N3    10    3   10    0     114.636    114.923     -0.287      0.003      1.612
 N1   C2 #8      C3     9    3   41    0     115.882    112.513      3.369      0.271      1.114
 N1   C2 #8      C4     9    3   37    1     124.245    119.569      4.676      0.462      0.997
 C3   C2 #8      C4    41    3   37    1     119.872    119.565      0.307      0.002      0.864
 O1   C3 #9      O2    32   41   32    0     126.635    130.600     -3.965      0.418      1.181
 O1   C3 #9      C2    32   41    3    0     117.567    114.810      2.757      0.198      1.210
 O2   C3 #9      C2    32   41    3    0     115.795    114.810      0.985      0.026      1.210
 C2   C4 #10     C5     3   37   37    1     119.638    114.475      5.163      0.450      0.798
 C2   C4 #10     C9     3   37   37    1     119.990    114.475      5.515      0.512      0.798
 C5   C4 #10     C9    37   37   37    0     120.362    119.977      0.385      0.002      0.669
 C4   C5 #11     C6    37   37   37    0     119.774    119.977     -0.203      0.001      0.669
 C4   C5 #11     H4    37   37    5    0     119.868    120.571     -0.703      0.006      0.563
 C6   C5 #11     H4    37   37    5    0     120.356    120.571     -0.215      0.001      0.563
 C5   C6 #12     C7    37   37   37    0     119.920    119.977     -0.057      0.000      0.669
 C5   C6 #12     H5    37   37    5    0     119.874    120.571     -0.697      0.006      0.563
 C7   C6 #12     H5    37   37    5    0     120.203    120.571     -0.368      0.002      0.563
 C6   C7 #13     C8    37   37   37    0     120.198    119.977      0.221      0.001      0.669
 C6   C7 #13     H6    37   37    5    0     119.957    120.571     -0.614      0.005      0.563
 C8   C7 #13     H6    37   37    5    0     119.839    120.571     -0.732      0.007      0.563
 C7   C8 #14     C9    37   37   37    0     120.071    119.977      0.094      0.000      0.669
 C7   C8 #14     H7    37   37    5    0     120.289    120.571     -0.282      0.001      0.563
 C9   C8 #14     H7    37   37    5    0     119.635    120.571     -0.936      0.011      0.563
 C4   C9 #15     C8    37   37   37    0     119.670    119.977     -0.307      0.001      0.669
 C4   C9 #15     H8    37   37    5    0     120.006    120.571     -0.565      0.004      0.563
 C8   C9 #15     H8    37   37    5    0     120.310    120.571     -0.261      0.001      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.7470


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #4      C2    10    9    3    0     119.546      9.998      0.021      0.158      0.300
 C2   N1 #4      N2     3    9   10    0     119.546      9.998      0.021      0.155      0.300
 N1   N2 #5      C1     9   10    3    0     119.704      3.261      0.021      0.052      0.300
 C1   N2 #5      N1     3   10    9    0     119.704      3.261     -0.001     -0.002      0.300
 N1   N2 #5      H1     9   10   28    0     119.901      5.400      0.021      0.086      0.300
 H1   N2 #5      N1    28   10    9    0     119.901      5.400     -0.002     -0.002      0.100
 C1   N2 #5      H1     3   10   28    0     119.312     -0.965     -0.001      0.000      0.137
 H1   N2 #5      C1    28   10    3    0     119.312     -0.965     -0.002      0.000      0.066
 C1   N3 #6      H2     3   10   28    0     113.351     -6.926     -0.012      0.029      0.137
 H2   N3 #6      C1    28   10    3    0     113.351     -6.926      0.006     -0.007      0.066
 C1   N3 #6      H3     3   10   28    0     121.241      0.964     -0.012     -0.004      0.137
 H3   N3 #6      C1    28   10    3    0     121.241      0.964     -0.009     -0.001      0.066
 H2   N3 #6      H3    28   10   28    0     119.991      4.361      0.006      0.005      0.081
 H3   N3 #6      H2    28   10   28    0     119.991      4.361     -0.009     -0.008      0.081
 S1   C1 #7      N2    16    3   10    0     122.998     -0.152     -0.005      0.001      0.500
 N2   C1 #7      S1    10    3   16    0     122.998     -0.152     -0.001      0.000      0.300
 S1   C1 #7      N3    16    3   10    0     122.365     -0.785     -0.005      0.005      0.500
 N3   C1 #7      S1    10    3   16    0     122.365     -0.785     -0.012      0.007      0.300
 N2   C1 #7      N3    10    3   10    0     114.636     -0.287     -0.001      0.001      1.050
 N3   C1 #7      N2    10    3   10    0     114.636     -0.287     -0.012      0.009      1.050
 N1   C2 #8      C3     9    3   41    0     115.882      3.369      0.021      0.052      0.300
 C3   C2 #8      N1    41    3    9    0     115.882      3.369      0.068      0.173      0.300
 N1   C2 #8      C4     9    3   37    2     124.245      4.676      0.021      0.072      0.300
 C4   C2 #8      N1    37    3    9    2     124.245      4.676      0.030      0.106      0.300
 C3   C2 #8      C4    41    3   37    1     119.872      0.307      0.068      0.016      0.300
 C4   C2 #8      C3    37    3   41    1     119.872      0.307      0.030      0.007      0.300
 O1   C3 #9      O2    32   41   32    0     126.635     -3.965      0.011     -0.069      0.652
 O2   C3 #9      O1    32   41   32    0     126.635     -3.965      0.011     -0.072      0.652
 O1   C3 #9      C2    32   41    3    0     117.567      2.757      0.011      0.022      0.300
 C2   C3 #9      O1     3   41   32    0     117.567      2.757      0.068      0.142      0.300
 O2   C3 #9      C2    32   41    3    0     115.795      0.985      0.011      0.008      0.300
 C2   C3 #9      O2     3   41   32    0     115.795      0.985      0.068      0.051      0.300
 C2   C4 #10     C5     3   37   37    1     119.638      5.163      0.030      0.070      0.179
 C5   C4 #10     C2    37   37    3    1     119.638      5.163      0.026      0.072      0.217
 C2   C4 #10     C9     3   37   37    1     119.990      5.515      0.030      0.075      0.179
 C9   C4 #10     C2    37   37    3    1     119.990      5.515      0.022      0.066      0.217
 C5   C4 #10     C9    37   37   37    0     120.362      0.385      0.026     -0.010     -0.411
 C9   C4 #10     C5    37   37   37    0     120.362      0.385      0.022     -0.009     -0.411
 C4   C5 #11     C6    37   37   37    0     119.774     -0.203      0.026      0.005     -0.411
 C6   C5 #11     C4    37   37   37    0     119.774     -0.203      0.021      0.004     -0.411
 C4   C5 #11     H4    37   37    5    0     119.868     -0.703      0.026     -0.011      0.250
 H4   C5 #11     C4     5   37   37    0     119.868     -0.703      0.003     -0.002      0.279
 C6   C5 #11     H4    37   37    5    0     120.356     -0.215      0.021     -0.003      0.250
 H4   C5 #11     C6     5   37   37    0     120.356     -0.215      0.003     -0.001      0.279
 C5   C6 #12     C7    37   37   37    0     119.920     -0.057      0.021      0.001     -0.411
 C7   C6 #12     C5    37   37   37    0     119.920     -0.057      0.022      0.001     -0.411
 C5   C6 #12     H5    37   37    5    0     119.874     -0.697      0.021     -0.009      0.250
 H5   C6 #12     C5     5   37   37    0     119.874     -0.697      0.002     -0.001      0.279
 C7   C6 #12     H5    37   37    5    0     120.203     -0.368      0.022     -0.005      0.250
 H5   C6 #12     C7     5   37   37    0     120.203     -0.368      0.002     -0.001      0.279
 C6   C7 #13     C8    37   37   37    0     120.198      0.221      0.022     -0.005     -0.411
 C8   C7 #13     C6    37   37   37    0     120.198      0.221      0.023     -0.005     -0.411
 C6   C7 #13     H6    37   37    5    0     119.957     -0.614      0.022     -0.009      0.250
 H6   C7 #13     C6     5   37   37    0     119.957     -0.614      0.002     -0.001      0.279
 C8   C7 #13     H6    37   37    5    0     119.839     -0.732      0.023     -0.010      0.250
 H6   C7 #13     C8     5   37   37    0     119.839     -0.732      0.002     -0.001      0.279
 C7   C8 #14     C9    37   37   37    0     120.071      0.094      0.023     -0.002     -0.411
 C9   C8 #14     C7    37   37   37    0     120.071      0.094      0.021     -0.002     -0.411
 C7   C8 #14     H7    37   37    5    0     120.289     -0.282      0.023     -0.004      0.250
 H7   C8 #14     C7     5   37   37    0     120.289     -0.282      0.002      0.000      0.279
 C9   C8 #14     H7    37   37    5    0     119.635     -0.936      0.021     -0.013      0.250
 H7   C8 #14     C9     5   37   37    0     119.635     -0.936      0.002     -0.001      0.279
 C4   C9 #15     C8    37   37   37    0     119.670     -0.307      0.022      0.007     -0.411
 C8   C9 #15     C4    37   37   37    0     119.670     -0.307      0.021      0.007     -0.411
 C4   C9 #15     H8    37   37    5    0     120.006     -0.565      0.022     -0.008      0.250
 H8   C9 #15     C4     5   37   37    0     120.006     -0.565      0.004     -0.001      0.279
 C8   C9 #15     H8    37   37    5    0     120.310     -0.261      0.021     -0.004      0.250
 H8   C9 #15     C8     5   37   37    0     120.310     -0.261      0.004     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1827


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   C1   H1 #16         9 10  3 28       -10.365      -0.047     -0.020
 N1   N2   H1   C1 #7          9 10 28  3        10.386      -0.047     -0.020
 C1   N2   H1   N1 #4          3 10 28  9       -10.325      -0.047     -0.020
 C1   N3   H2   H3 #18         3 10 28 28       -22.025      -0.202     -0.019
 C1   N3   H3   H2 #17         3 10 28 28        23.746      -0.235     -0.019
 H2   N3   H3   C1 #7         28 10 28  3       -23.424      -0.229     -0.019
 S1   C1   N2   N3 #6         16  3 10 10         0.333       0.000      0.130
 S1   C1   N3   N2 #5         16  3 10 10        -0.331       0.000      0.130
 N2   C1   N3   S1 #1         10  3 10 16         0.308       0.000      0.130
 N1   C2   C3   C4 #10         9  3 41 37        -0.199       0.000      0.130
 N1   C2   C4   C3 #9          9  3 37 41         0.217       0.000      0.130
 C3   C2   C4   N1 #4         41  3 37  9        -0.207       0.000      0.130
 O1   C3   O2   C2 #8         32 41 32  3         0.531       0.001      0.180
 O1   C3   C2   O2 #3         32 41  3 32        -0.481       0.001      0.180
 O2   C3   C2   O1 #2         32 41  3 32         0.474       0.001      0.180
 C2   C4   C5   C9 #15         3 37 37 37        -0.934       0.001      0.027
 C2   C4   C9   C5 #11         3 37 37 37         0.937       0.001      0.027
 C5   C4   C9   C2 #8         37 37 37  3        -0.941       0.001      0.027
 C4   C5   C6   H4 #19        37 37 37  5        -0.430       0.000      0.015
 C4   C5   H4   C6 #12        37 37  5 37         0.430       0.000      0.015
 C6   C5   H4   C4 #10        37 37  5 37        -0.432       0.000      0.015
 C5   C6   C7   H5 #20        37 37 37  5        -0.528       0.000      0.015
 C5   C6   H5   C7 #13        37 37  5 37         0.528       0.000      0.015
 C7   C6   H5   C5 #11        37 37  5 37        -0.529       0.000      0.015
 C6   C7   C8   H6 #21        37 37 37  5        -0.786       0.000      0.015
 C6   C7   H6   C8 #14        37 37  5 37         0.784       0.000      0.015
 C8   C7   H6   C6 #12        37 37  5 37        -0.783       0.000      0.015
 C7   C8   C9   H7 #22        37 37 37  5        -0.740       0.000      0.015
 C7   C8   H7   C9 #15        37 37  5 37         0.741       0.000      0.015
 C9   C8   H7   C7 #13        37 37  5 37        -0.736       0.000      0.015
 C4   C9   C8   H8 #23        37 37 37  5         1.129       0.000      0.015
 C4   C9   H8   C8 #14        37 37  5 37        -1.133       0.000      0.015
 C8   C9   H8   C4 #10        37 37  5 37         1.136       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.7980


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #7      N2 #5      N1       16   3  10   9     0     172.448     0.104   0.000   6.000   0.000
 S1   C1 #7      N2 #5      H1       16   3  10  28     0       4.356     0.035   0.000   6.000   0.000
 S1   C1 #7      N3 #6      H2       16   3  10  28     0    -167.778     0.269   0.000   6.000   0.000
 S1   C1 #7      N3 #6      H3       16   3  10  28     0     -13.793     0.341   0.000   6.000   0.000
 O1   C3 #9      C2 #8      N1       32  41   3   9     0      -2.145     0.003   0.000   1.800   0.000
 O1   C3 #9      C2 #8      C4       32  41   3  37     2     178.085     0.002   0.000   1.800   0.000
 O2   C3 #9      C2 #8      N1       32  41   3   9     0     178.389     0.001   0.000   1.800   0.000
 O2   C3 #9      C2 #8      C4       32  41   3  37     2      -1.381     0.001   0.000   1.800   0.000
 N1   N2 #5      C1 #7      N3        9  10   3  10     0      -7.919     0.114   0.000   6.000   0.000
 N1   C2 #8      C4 #10     C5        9   3  37  37     1     -58.693     1.825   0.000   2.500   0.000
 N1   C2 #8      C4 #10     C9        9   3  37  37     1     120.229     1.866   0.000   2.500   0.000
 N2   N1 #4      C2 #8      C3       10   9   3  41     0     174.623     0.141   0.000  16.000   0.000
 N2   N1 #4      C2 #8      C4       10   9   3  37     0      -5.618     0.153   0.000  16.000   0.000
 N2   C1 #7      N3 #6      H2       10   3  10  28     0      12.586     1.322   0.000   3.495   1.291
 N2   C1 #7      N3 #6      H3       10   3  10  28     0     166.571     0.342   0.000   3.495   1.291
 N3   C1 #7      N2 #5      H1       10   3  10  28     0    -176.011     0.031   0.000   3.495   1.291
 C1   N2 #5      N1 #4      C2        3  10   9   3     0    -179.632     0.000   0.000   6.000   0.000
 C2   N1 #4      N2 #5      H1        3   9  10  28     0     -11.610     0.243   0.000   6.000   0.000
 C2   C4 #10     C5 #11     C6        3  37  37  37     0     178.196     0.007   0.000   7.000   0.000
 C2   C4 #10     C5 #11     H4        3  37  37   5     0      -2.299     0.011   0.000   7.000   0.000
 C2   C4 #10     C9 #15     C8        3  37  37  37     0    -178.326     0.006   0.000   7.000   0.000
 C2   C4 #10     C9 #15     H8        3  37  37   5     0       2.977     0.019   0.000   7.000   0.000
 C3   C2 #8      C4 #10     C5       41   3  37  37     1     121.057     1.835   0.000   2.500   0.000
 C3   C2 #8      C4 #10     C9       41   3  37  37     1     -60.021     1.876   0.000   2.500   0.000
 C4   C5 #11     C6 #12     C7       37  37  37  37     0       0.287     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H5       37  37  37   5     0     179.679     0.000   0.000   7.000   0.000
 C4   C9 #15     C8 #14     C7       37  37  37  37     0      -0.022     0.000   0.000   7.000   0.000
 C4   C9 #15     C8 #14     H7       37  37  37   5     0    -179.171     0.001   0.000   7.000   0.000
 C5   C4 #10     C9 #15     C8       37  37  37  37     0       0.588     0.001   0.000   7.000   0.000
 C5   C4 #10     C9 #15     H8       37  37  37   5     0    -178.109     0.008   0.000   7.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0       0.275     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H6       37  37  37   5     0     179.368     0.001   0.000   7.000   0.000
 C6   C5 #11     C4 #10     C9       37  37  37  37     0      -0.721     0.001   0.000   7.000   0.000
 C6   C7 #13     C8 #14     C9       37  37  37  37     0      -0.409     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H7       37  37  37   5     0     178.734     0.003   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H4       37  37  37   5     0    -179.214     0.001   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H8       37  37  37   5     0     178.670     0.004   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H5       37  37  37   5     0    -179.114     0.002   0.000   7.000   0.000
 C9   C4 #10     C5 #11     H4       37  37  37   5     0     178.783     0.003   0.000   7.000   0.000
 C9   C8 #14     C7 #13     H6       37  37  37   5     0    -179.503     0.001   0.000   7.000   0.000
 H4   C5 #11     C6 #12     H5        5  37  37   5     0       0.177     0.000   0.000   7.000   0.000
 H5   C6 #12     C7 #13     H6        5  37  37   5     0      -0.021     0.000   0.000   7.000   0.000
 H6   C7 #13     C8 #14     H7        5  37  37   5     0      -0.360     0.000   0.000   7.000   0.000
 H7   C8 #14     C9 #15     H8        5  37  37   5     0      -0.479     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    10.5728


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    70.116    23.882    47.727   -23.845    35.731    10.502

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      S1 #1       3.916   -0.039    0.398   -0.437   12.218  4.330  0.114 
 N1 #4      O1 #2       2.712    1.576    2.688   -1.112   41.556  3.709  0.073 
 N1 #4      O2 #3       3.544   -0.067    0.130   -0.197   31.929  3.709  0.073 
 N2 #5      O1 #2       4.074   -0.060    0.026   -0.086   26.666  3.767  0.072 
 N3 #6      N1 #4       2.617    3.371    5.078   -1.707   38.243  3.841  0.072 
 C2 #8      S1 #1       4.976   -0.082    0.023   -0.105   -5.443  4.387  0.120 
 C2 #8      N3 #6       3.926   -0.070    0.072   -0.142  -14.484  3.938  0.070 
 C2 #8      C1 #7       3.560   -0.007    0.275   -0.282    7.479  3.984  0.068 
 C3 #9      N2 #5       3.708   -0.058    0.149   -0.206  -23.093  3.938  0.070 
 C4 #10     S1 #1       5.276   -0.070    0.014   -0.085   -2.042  4.459  0.128 
 C4 #10     O1 #2       3.759   -0.057    0.122   -0.179   -5.073  3.955  0.064 
 C4 #10     O2 #3       2.848    1.655    2.729   -1.074   -6.666  3.955  0.064 
 C4 #10     N2 #5       2.825    2.531    3.932   -1.401   -2.748  4.055  0.068 
 C4 #10     C1 #7       4.192   -0.065    0.049   -0.115    3.374  4.095  0.067 
 C5 #11     S1 #1       5.188   -0.077    0.018   -0.094    3.614  4.459  0.128 
 C5 #11     O2 #3       3.893   -0.064    0.079   -0.143   11.370  3.955  0.064 
 C5 #11     N1 #4       3.129    0.602    1.271   -0.669    6.017  4.015  0.066 
 C5 #11     N2 #5       3.084    0.876    1.675   -0.799    5.848  4.055  0.068 
 C5 #11     C1 #7       4.331   -0.060    0.032   -0.093   -5.685  4.095  0.067 
 C5 #11     C3 #9       3.699   -0.022    0.238   -0.260   -9.436  4.095  0.067 
 C6 #12     N1 #4       4.450   -0.050    0.017   -0.068    5.667  4.015  0.066 
 C6 #12     N2 #5       4.215   -0.064    0.041   -0.105    4.298  4.055  0.068 
 C6 #12     C2 #8       3.776   -0.042    0.185   -0.227   -2.117  4.095  0.067 
 C7 #13     C2 #8       4.273   -0.063    0.039   -0.101   -2.498  4.095  0.067 
 C7 #13     C4 #10      2.786    4.078    5.966   -1.888   -1.135  4.193  0.068 
 C8 #14     O2 #3       4.210   -0.057    0.029   -0.085   10.524  3.955  0.064 
 C8 #14     C2 #8       3.776   -0.042    0.185   -0.227   -2.117  4.095  0.067 
 C8 #14     C3 #9       4.545   -0.050    0.017   -0.067  -10.265  4.095  0.067 
 C8 #14     C5 #11      2.794    3.966    5.820   -1.854    1.970  4.193  0.068 
 C9 #15     O1 #2       4.400   -0.048    0.016   -0.064   10.073  3.955  0.064 
 C9 #15     O2 #3       3.062    0.644    1.319   -0.676   14.404  3.955  0.064 
 C9 #15     N1 #4       3.535    0.017    0.322   -0.304    5.336  4.015  0.066 
 C9 #15     N2 #5       3.842   -0.059    0.134   -0.193    4.710  4.055  0.068 
 C9 #15     C3 #9       3.223    0.521    1.153   -0.633  -10.808  4.095  0.067 
 C9 #15     C6 #12      2.798    3.916    5.754   -1.838    1.968  4.193  0.068 
 H1 #16     S1 #1       2.816   -0.027    0.042   -0.069  -12.218  2.912  0.028 
 H1 #16     C2 #8       2.541    0.353    0.709   -0.356    7.711  3.299  0.033 
 H1 #16     C4 #10      2.484    0.686    1.165   -0.479    4.179  3.403  0.031 
 H1 #16     C5 #11      2.611    0.358    0.707   -0.349   -6.926  3.403  0.031 
 H1 #16     C6 #12      3.512   -0.030    0.021   -0.051   -5.174  3.403  0.031 
 H1 #16     C9 #15      3.335   -0.031    0.041   -0.071   -5.445  3.403  0.031 
 H2 #17     N1 #4       2.109    0.061    0.185   -0.125  -29.136  2.561  0.018 
 H2 #17     N2 #5       2.364   -0.007    0.057   -0.065  -14.050  2.602  0.017 
 H2 #17     C2 #8       3.359   -0.032    0.026   -0.058    7.815  3.299  0.033 
 H3 #18     S1 #1       2.832   -0.027    0.040   -0.067  -12.151  2.912  0.028 
 H4 #19     N1 #4       3.009    0.029    0.193   -0.163   -8.338  3.489  0.031 
 H4 #19     N2 #5       2.918    0.115    0.332   -0.218   -6.176  3.563  0.030 
 H4 #19     C2 #8       2.700    0.482    0.858   -0.375    2.946  3.633  0.027 
 H4 #19     C3 #9       3.886   -0.024    0.011   -0.035   11.983  3.633  0.027 
 H4 #19     C7 #13      3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H4 #19     C8 #14      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H4 #19     C9 #15      3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H4 #19     H1 #16      2.696   -0.020    0.033   -0.053    6.712  2.792  0.021 
 H5 #20     C4 #10      3.402   -0.005    0.095   -0.100    0.933  3.793  0.025 
 H5 #20     C8 #14      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #20     C9 #15      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #20     H4 #19      2.486    0.051    0.189   -0.137    2.210  2.970  0.022 
 H6 #21     C4 #10      3.873   -0.024    0.019   -0.043    1.095  3.793  0.025 
 H6 #21     C5 #11      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H6 #21     C9 #15      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #21     H5 #20      2.485    0.052    0.189   -0.137    2.210  2.970  0.022 
 H7 #22     C4 #10      3.397   -0.004    0.097   -0.101    0.934  3.793  0.025 
 H7 #22     C5 #11      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H7 #22     C6 #12      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H7 #22     H6 #21      2.485    0.052    0.189   -0.137    2.211  2.970  0.022 
 H8 #23     O2 #3       2.827    0.076    0.291   -0.215  -15.580  3.368  0.034 
 H8 #23     N1 #4       3.728   -0.027    0.013   -0.040   -6.750  3.489  0.031 
 H8 #23     C2 #8       2.706    0.468    0.837   -0.369    2.939  3.633  0.027 
 H8 #23     C3 #9       3.043    0.064    0.238   -0.174   15.251  3.633  0.027 
 H8 #23     C5 #11      3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H8 #23     C6 #12      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H8 #23     C7 #13      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H8 #23     H7 #22      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEGJAP

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    CL1 #2       12    CL2 #3       12    O1 #4         6
 O2 #5         6    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    C6B #16      37
 C1B #17      37    C5B #18      37    O2B #19       6    O1B #20       6
 C2B #21      37    C4B #22      37    H4B #23       5    SI1B #24     19
 C3B #25      37    H1B #26       5    H3B #27       5    CL1B #28     12
 CL2B #29     12    H2B #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     CL1 #2      CL     CL2 #3      CL     O1 #4       OC=C
 O2 #5       OC=C   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     C6B #16     CB  
 C1B #17     CB     C5B #18     CB     O2B #19     OC=C   O1B #20     OC=C
 C2B #21     CB     C4B #22     CB     H4B #23     HC     SI1B #24    SI  
 C3B #25     CB     H1B #26     HC     H3B #27     HC     CL1B #28    CL  
 CL2B #29    CL     H2B #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     1.335    CL1 #2    -0.370    CL2 #3    -0.370    O1 #4     -0.380
 O2 #5     -0.380    C1 #6      0.083    C2 #7     -0.150    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11     0.083    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    C6B #16    0.083
 C1B #17    0.083    C5B #18   -0.150    O2B #19   -0.380    O1B #20   -0.380
 C2B #21   -0.150    C4B #22   -0.150    H4B #23    0.150    SI1B #24   1.335
 C3B #25   -0.150    H1B #26    0.150    H3B #27    0.150    CL1B #28  -0.370
 CL2B #29  -0.370    H2B #30    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    CL1 #2     0.000    CL2 #3     0.000    O1 #4      0.000
 O2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    C6B #16    0.000
 C1B #17    0.000    C5B #18    0.000    O2B #19    0.000    O1B #20    0.000
 C2B #21    0.000    C4B #22    0.000    H4B #23    0.000    SI1B #24   0.000
 C3B #25    0.000    H1B #26    0.000    H3B #27    0.000    CL1B #28   0.000
 CL2B #29   0.000    H2B #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     35.61354
 
 Bond Stretching          2.99161
 Angle Bending           15.15563
 Out-of-Plane Bending     0.03074
 Stretch-Bend            -1.07576
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          10.12072
     Total Torsion       10.12072
 Nonbonded
     vdW Repulsion       85.32782
     vdW Attraction     -49.41987
     Net vdW             35.90794
 Electrostatic          -27.51733
 
     RMS gradient =  4.85E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     CL1 #2        19   12     0      2.039    2.050   -0.011     0.026     2.838
 SI1 #1     CL2 #3        19   12     0      2.038    2.050   -0.012     0.030     2.838
 SI1 #1     O1 #4         19    6     0      1.658    1.660   -0.002     0.001     4.661
 SI1 #1     O2 #5         19    6     0      1.645    1.660   -0.015     0.083     4.661
 O1 #4      C1 #6          6   37     0      1.368    1.376   -0.008     0.024     5.614
 O2 #5      C6 #11         6   37     0      1.368    1.376   -0.008     0.028     5.614
 C1 #6      C2 #7         37   37     0      1.401    1.374    0.027     0.274     5.573
 C1 #6      C6B #16       37   37     0      1.402    1.374    0.028     0.298     5.573
 C2 #7      C3 #8         37   37     0      1.395    1.374    0.021     0.176     5.573
 C2 #7      H1 #12        37    5     0      1.086    1.084    0.002     0.002     5.306
 C3 #8      C4 #9         37   37     0      1.391    1.374    0.017     0.112     5.573
 C3 #8      H2 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #9      C5 #10        37   37     0      1.394    1.374    0.020     0.161     5.573
 C4 #9      H3 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #10     H4 #15        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #10     C6B #16       37   37     0      1.400    1.374    0.026     0.266     5.573
 C6 #11     C1B #17       37   37     0      1.402    1.374    0.028     0.299     5.573
 C6 #11     C5B #18       37   37     0      1.400    1.374    0.026     0.267     5.573
 C6B #16    O2B #19       37    6     0      1.368    1.376   -0.008     0.028     5.614
 C1B #17    O1B #20       37    6     0      1.368    1.376   -0.008     0.024     5.614
 C1B #17    C2B #21       37   37     0      1.401    1.374    0.027     0.274     5.573
 C5B #18    C4B #22       37   37     0      1.394    1.374    0.020     0.161     5.573
 C5B #18    H4B #23       37    5     0      1.088    1.084    0.004     0.006     5.306
 O2B #19    SI1B #24       6   19     0      1.645    1.660   -0.015     0.083     4.661
 O1B #20    SI1B #24       6   19     0      1.658    1.660   -0.002     0.001     4.661
 C2B #21    C3B #25       37   37     0      1.395    1.374    0.021     0.176     5.573
 C2B #21    H1B #26       37    5     0      1.086    1.084    0.002     0.002     5.306
 C4B #22    C3B #25       37   37     0      1.391    1.374    0.017     0.113     5.573
 C4B #22    H3B #27       37    5     0      1.087    1.084    0.003     0.004     5.306
 SI1B #24   CL1B #28      19   12     0      2.039    2.050   -0.011     0.026     2.838
 SI1B #24   CL2B #29      19   12     0      2.038    2.050   -0.012     0.030     2.838
 C3B #25    H2B #30       37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     2.9916


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #1     CL2   12   19   12    0     107.436    104.597      2.839      0.152      0.879
 CL1  SI1 #1     O1    12   19    6    0     109.385    106.022      3.363      0.234      0.968
 CL1  SI1 #1     O2    12   19    6    0     107.702    106.022      1.680      0.059      0.968
 CL2  SI1 #1     O1    12   19    6    0     109.809    106.022      3.787      0.296      0.968
 CL2  SI1 #1     O2    12   19    6    0     109.040    106.022      3.018      0.189      0.968
 O1   SI1 #1     O2     6   19    6    0     113.285    111.280      2.005      0.091      1.051
 SI1  O1 #4      C1    19    6   37    0     131.128    124.421      6.707      0.884      0.941
 SI1  O2 #5      C6    19    6   37    0     136.452    124.421     12.031      2.735      0.941
 O1   C1 #6      C2     6   37   37    0     119.899    116.495      3.404      0.240      0.968
 O1   C1 #6      C6B    6   37   37    0     120.340    116.495      3.845      0.305      0.968
 C2   C1 #6      C6B   37   37   37    0     119.718    119.977     -0.259      0.001      0.669
 C1   C2 #7      C3    37   37   37    0     120.420    119.977      0.443      0.003      0.669
 C1   C2 #7      H1    37   37    5    0     121.281    120.571      0.710      0.006      0.563
 C3   C2 #7      H1    37   37    5    0     118.293    120.571     -2.278      0.065      0.563
 C2   C3 #8      C4    37   37   37    0     119.974    119.977     -0.003      0.000      0.669
 C2   C3 #8      H2    37   37    5    0     119.995    120.571     -0.576      0.004      0.563
 C4   C3 #8      H2    37   37    5    0     120.030    120.571     -0.541      0.004      0.563
 C3   C4 #9      C5    37   37   37    0     119.806    119.977     -0.171      0.000      0.669
 C3   C4 #9      H3    37   37    5    0     120.157    120.571     -0.414      0.002      0.563
 C5   C4 #9      H3    37   37    5    0     120.035    120.571     -0.536      0.004      0.563
 C4   C5 #10     H4    37   37    5    0     119.316    120.571     -1.255      0.020      0.563
 C4   C5 #10     C6B   37   37   37    0     120.789    119.977      0.812      0.010      0.669
 H4   C5 #10     C6B    5   37   37    0     119.894    120.571     -0.677      0.006      0.563
 O2   C6 #11     C1B    6   37   37    0     126.852    116.495     10.357      2.112      0.968
 O2   C6 #11     C5B    6   37   37    0     113.889    116.495     -2.606      0.147      0.968
 C1B  C6 #11     C5B   37   37   37    0     119.256    119.977     -0.721      0.008      0.669
 C1   C6B #16    C5    37   37   37    0     119.256    119.977     -0.721      0.008      0.669
 C1   C6B #16    O2B   37   37    6    0     126.852    116.495     10.357      2.112      0.968
 C5   C6B #16    O2B   37   37    6    0     113.889    116.495     -2.606      0.147      0.968
 C6   C1B #17    O1B   37   37    6    0     120.340    116.495      3.845      0.305      0.968
 C6   C1B #17    C2B   37   37   37    0     119.717    119.977     -0.260      0.001      0.669
 O1B  C1B #17    C2B    6   37   37    0     119.899    116.495      3.404      0.240      0.968
 C6   C5B #18    C4B   37   37   37    0     120.790    119.977      0.813      0.010      0.669
 C6   C5B #18    H4B   37   37    5    0     119.893    120.571     -0.678      0.006      0.563
 C4B  C5B #18    H4B   37   37    5    0     119.317    120.571     -1.254      0.020      0.563
 C6B  O2B #19    SI1B  37    6   19    0     136.453    124.421     12.032      2.736      0.941
 C1B  O1B #20    SI1B  37    6   19    0     131.127    124.421      6.706      0.884      0.941
 C1B  C2B #21    C3B   37   37   37    0     120.421    119.977      0.444      0.003      0.669
 C1B  C2B #21    H1B   37   37    5    0     121.281    120.571      0.710      0.006      0.563
 C3B  C2B #21    H1B   37   37    5    0     118.293    120.571     -2.278      0.065      0.563
 C5B  C4B #22    C3B   37   37   37    0     119.804    119.977     -0.173      0.000      0.669
 C5B  C4B #22    H3B   37   37    5    0     120.036    120.571     -0.535      0.004      0.563
 C3B  C4B #22    H3B   37   37    5    0     120.158    120.571     -0.413      0.002      0.563
 O2B  SI1B #24   O1B    6   19    6    0     113.285    111.280      2.005      0.091      1.051
 O2B  SI1B #24   CL1B   6   19   12    0     107.702    106.022      1.680      0.059      0.968
 O2B  SI1B #24   CL2B   6   19   12    0     109.040    106.022      3.018      0.189      0.968
 O1B  SI1B #24   CL1B   6   19   12    0     109.385    106.022      3.363      0.234      0.968
 O1B  SI1B #24   CL2B   6   19   12    0     109.809    106.022      3.787      0.296      0.968
 CL1B SI1B #24   CL2B  12   19   12    0     107.436    104.597      2.839      0.152      0.879
 C2B  C3B #25    C4B   37   37   37    0     119.975    119.977     -0.002      0.000      0.669
 C2B  C3B #25    H2B   37   37    5    0     119.995    120.571     -0.576      0.004      0.563
 C4B  C3B #25    H2B   37   37    5    0     120.029    120.571     -0.542      0.004      0.563

     TOTAL ANGLE STRAIN ENERGY =    15.1556


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #1     CL2   12   19   12    0     107.436      2.839     -0.011     -0.020      0.250
 CL2  SI1 #1     CL1   12   19   12    0     107.436      2.839     -0.012     -0.021      0.250
 CL1  SI1 #1     O1    12   19    6    0     109.385      3.363     -0.011     -0.024      0.250
 O1   SI1 #1     CL1    6   19   12    0     109.385      3.363     -0.002     -0.003      0.250
 CL1  SI1 #1     O2    12   19    6    0     107.702      1.680     -0.011     -0.012      0.250
 O2   SI1 #1     CL1    6   19   12    0     107.702      1.680     -0.015     -0.016      0.250
 CL2  SI1 #1     O1    12   19    6    0     109.809      3.787     -0.012     -0.028      0.250
 O1   SI1 #1     CL2    6   19   12    0     109.809      3.787     -0.002     -0.004      0.250
 CL2  SI1 #1     O2    12   19    6    0     109.040      3.018     -0.012     -0.023      0.250
 O2   SI1 #1     CL2    6   19   12    0     109.040      3.018     -0.015     -0.029      0.250
 O1   SI1 #1     O2     6   19    6    0     113.285      2.005     -0.002     -0.002      0.300
 O2   SI1 #1     O1     6   19    6    0     113.285      2.005     -0.015     -0.023      0.300
 SI1  O1 #4      C1    19    6   37    0     131.128      6.707     -0.002     -0.013      0.500
 C1   O1 #4      SI1   37    6   19    0     131.128      6.707     -0.008     -0.038      0.300
 SI1  O2 #5      C6    19    6   37    0     136.452     12.031     -0.015     -0.234      0.500
 C6   O2 #5      SI1   37    6   19    0     136.452     12.031     -0.008     -0.074      0.300
 O1   C1 #6      C2     6   37   37    0     119.899      3.404     -0.008     -0.054      0.830
 C2   C1 #6      O1    37   37    6    0     119.899      3.404      0.027      0.078      0.339
 O1   C1 #6      C6B    6   37   37    0     120.340      3.845     -0.008     -0.061      0.830
 C6B  C1 #6      O1    37   37    6    0     120.340      3.845      0.028      0.092      0.339
 C2   C1 #6      C6B   37   37   37    0     119.718     -0.259      0.027      0.007     -0.411
 C6B  C1 #6      C2    37   37   37    0     119.718     -0.259      0.028      0.008     -0.411
 C1   C2 #7      C3    37   37   37    0     120.420      0.443      0.027     -0.012     -0.411
 C3   C2 #7      C1    37   37   37    0     120.420      0.443      0.021     -0.010     -0.411
 C1   C2 #7      H1    37   37    5    0     121.281      0.710      0.027      0.012      0.250
 H1   C2 #7      C1     5   37   37    0     121.281      0.710      0.002      0.001      0.279
 C3   C2 #7      H1    37   37    5    0     118.293     -2.278      0.021     -0.031      0.250
 H1   C2 #7      C3     5   37   37    0     118.293     -2.278      0.002     -0.004      0.279
 C2   C3 #8      C4    37   37   37    0     119.974     -0.003      0.021      0.000     -0.411
 C4   C3 #8      C2    37   37   37    0     119.974     -0.003      0.017      0.000     -0.411
 C2   C3 #8      H2    37   37    5    0     119.995     -0.576      0.021     -0.008      0.250
 H2   C3 #8      C2     5   37   37    0     119.995     -0.576      0.004     -0.001      0.279
 C4   C3 #8      H2    37   37    5    0     120.030     -0.541      0.017     -0.006      0.250
 H2   C3 #8      C4     5   37   37    0     120.030     -0.541      0.004     -0.001      0.279
 C3   C4 #9      C5    37   37   37    0     119.806     -0.171      0.017      0.003     -0.411
 C5   C4 #9      C3    37   37   37    0     119.806     -0.171      0.020      0.004     -0.411
 C3   C4 #9      H3    37   37    5    0     120.157     -0.414      0.017     -0.004      0.250
 H3   C4 #9      C3     5   37   37    0     120.157     -0.414      0.003     -0.001      0.279
 C5   C4 #9      H3    37   37    5    0     120.035     -0.536      0.020     -0.007      0.250
 H3   C4 #9      C5     5   37   37    0     120.035     -0.536      0.003     -0.001      0.279
 C4   C5 #10     H4    37   37    5    0     119.316     -1.255      0.020     -0.016      0.250
 H4   C5 #10     C4     5   37   37    0     119.316     -1.255      0.004     -0.003      0.279
 C4   C5 #10     C6B   37   37   37    0     120.789      0.812      0.020     -0.017     -0.411
 C6B  C5 #10     C4    37   37   37    0     120.789      0.812      0.026     -0.022     -0.411
 H4   C5 #10     C6B    5   37   37    0     119.894     -0.677      0.004     -0.002      0.279
 C6B  C5 #10     H4    37   37    5    0     119.894     -0.677      0.026     -0.011      0.250
 O2   C6 #11     C1B    6   37   37    0     126.852     10.357     -0.008     -0.177      0.830
 C1B  C6 #11     O2    37   37    6    0     126.852     10.357      0.028      0.247      0.339
 O2   C6 #11     C5B    6   37   37    0     113.889     -2.606     -0.008      0.045      0.830
 C5B  C6 #11     O2    37   37    6    0     113.889     -2.606      0.026     -0.059      0.339
 C1B  C6 #11     C5B   37   37   37    0     119.256     -0.721      0.028      0.021     -0.411
 C5B  C6 #11     C1B   37   37   37    0     119.256     -0.721      0.026      0.020     -0.411
 C1   C6B #16    C5    37   37   37    0     119.256     -0.721      0.028      0.021     -0.411
 C5   C6B #16    C1    37   37   37    0     119.256     -0.721      0.026      0.020     -0.411
 C1   C6B #16    O2B   37   37    6    0     126.852     10.357      0.028      0.247      0.339
 O2B  C6B #16    C1     6   37   37    0     126.852     10.357     -0.008     -0.177      0.830
 C5   C6B #16    O2B   37   37    6    0     113.889     -2.606      0.026     -0.059      0.339
 O2B  C6B #16    C5     6   37   37    0     113.889     -2.606     -0.008      0.045      0.830
 C6   C1B #17    O1B   37   37    6    0     120.340      3.845      0.028      0.092      0.339
 O1B  C1B #17    C6     6   37   37    0     120.340      3.845     -0.008     -0.061      0.830
 C6   C1B #17    C2B   37   37   37    0     119.717     -0.260      0.028      0.008     -0.411
 C2B  C1B #17    C6    37   37   37    0     119.717     -0.260      0.027      0.007     -0.411
 O1B  C1B #17    C2B    6   37   37    0     119.899      3.404     -0.008     -0.054      0.830
 C2B  C1B #17    O1B   37   37    6    0     119.899      3.404      0.027      0.078      0.339
 C6   C5B #18    C4B   37   37   37    0     120.790      0.813      0.026     -0.022     -0.411
 C4B  C5B #18    C6    37   37   37    0     120.790      0.813      0.020     -0.017     -0.411
 C6   C5B #18    H4B   37   37    5    0     119.893     -0.678      0.026     -0.011      0.250
 H4B  C5B #18    C6     5   37   37    0     119.893     -0.678      0.004     -0.002      0.279
 C4B  C5B #18    H4B   37   37    5    0     119.317     -1.254      0.020     -0.016      0.250
 H4B  C5B #18    C4B    5   37   37    0     119.317     -1.254      0.004     -0.003      0.279
 C6B  O2B #19    SI1B  37    6   19    0     136.453     12.032     -0.008     -0.074      0.300
 SI1B O2B #19    C6B   19    6   37    0     136.453     12.032     -0.015     -0.234      0.500
 C1B  O1B #20    SI1B  37    6   19    0     131.127      6.706     -0.008     -0.038      0.300
 SI1B O1B #20    C1B   19    6   37    0     131.127      6.706     -0.002     -0.013      0.500
 C1B  C2B #21    C3B   37   37   37    0     120.421      0.444      0.027     -0.012     -0.411
 C3B  C2B #21    C1B   37   37   37    0     120.421      0.444      0.021     -0.010     -0.411
 C1B  C2B #21    H1B   37   37    5    0     121.281      0.710      0.027      0.012      0.250
 H1B  C2B #21    C1B    5   37   37    0     121.281      0.710      0.002      0.001      0.279
 C3B  C2B #21    H1B   37   37    5    0     118.293     -2.278      0.021     -0.031      0.250
 H1B  C2B #21    C3B    5   37   37    0     118.293     -2.278      0.002     -0.004      0.279
 C5B  C4B #22    C3B   37   37   37    0     119.804     -0.173      0.020      0.004     -0.411
 C3B  C4B #22    C5B   37   37   37    0     119.804     -0.173      0.017      0.003     -0.411
 C5B  C4B #22    H3B   37   37    5    0     120.036     -0.535      0.020     -0.007      0.250
 H3B  C4B #22    C5B    5   37   37    0     120.036     -0.535      0.003     -0.001      0.279
 C3B  C4B #22    H3B   37   37    5    0     120.158     -0.413      0.017     -0.004      0.250
 H3B  C4B #22    C3B    5   37   37    0     120.158     -0.413      0.003     -0.001      0.279
 O2B  SI1B #24   O1B    6   19    6    0     113.285      2.005     -0.015     -0.023      0.300
 O1B  SI1B #24   O2B    6   19    6    0     113.285      2.005     -0.002     -0.002      0.300
 O2B  SI1B #24   CL1B   6   19   12    0     107.702      1.680     -0.015     -0.016      0.250
 CL1B SI1B #24   O2B   12   19    6    0     107.702      1.680     -0.011     -0.012      0.250
 O2B  SI1B #24   CL2B   6   19   12    0     109.040      3.018     -0.015     -0.029      0.250
 CL2B SI1B #24   O2B   12   19    6    0     109.040      3.018     -0.012     -0.023      0.250
 O1B  SI1B #24   CL1B   6   19   12    0     109.385      3.363     -0.002     -0.003      0.250
 CL1B SI1B #24   O1B   12   19    6    0     109.385      3.363     -0.011     -0.024      0.250
 O1B  SI1B #24   CL2B   6   19   12    0     109.809      3.787     -0.002     -0.004      0.250
 CL2B SI1B #24   O1B   12   19    6    0     109.809      3.787     -0.012     -0.028      0.250
 CL1B SI1B #24   CL2B  12   19   12    0     107.436      2.839     -0.011     -0.020      0.250
 CL2B SI1B #24   CL1B  12   19   12    0     107.436      2.839     -0.012     -0.021      0.250
 C2B  C3B #25    C4B   37   37   37    0     119.975     -0.002      0.021      0.000     -0.411
 C4B  C3B #25    C2B   37   37   37    0     119.975     -0.002      0.017      0.000     -0.411
 C2B  C3B #25    H2B   37   37    5    0     119.995     -0.576      0.021     -0.008      0.250
 H2B  C3B #25    C2B    5   37   37    0     119.995     -0.576      0.004     -0.001      0.279
 C4B  C3B #25    H2B   37   37    5    0     120.029     -0.542      0.017     -0.006      0.250
 H2B  C3B #25    C4B    5   37   37    0     120.029     -0.542      0.004     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0758


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C6B #16        6 37 37 37         2.065       0.004      0.048
 O1   C1   C6B  C2 #7          6 37 37 37        -2.074       0.005      0.048
 C2   C1   C6B  O1 #4         37 37 37  6         2.061       0.004      0.048
 C1   C2   C3   H1 #12        37 37 37  5        -0.764       0.000      0.015
 C1   C2   H1   C3 #8         37 37  5 37         0.771       0.000      0.015
 C3   C2   H1   C1 #6         37 37  5 37        -0.748       0.000      0.015
 C2   C3   C4   H2 #13        37 37 37  5        -0.295       0.000      0.015
 C2   C3   H2   C4 #9         37 37  5 37         0.295       0.000      0.015
 C4   C3   H2   C2 #7         37 37  5 37        -0.295       0.000      0.015
 C3   C4   C5   H3 #14        37 37 37  5        -0.479       0.000      0.015
 C3   C4   H3   C5 #10        37 37  5 37         0.481       0.000      0.015
 C5   C4   H3   C3 #8         37 37  5 37        -0.480       0.000      0.015
 C4   C5   H4   C6B #16       37 37  5 37         0.278       0.000      0.015
 C4   C5   C6B  H4 #15        37 37 37  5        -0.282       0.000      0.015
 H4   C5   C6B  C4 #9          5 37 37 37         0.279       0.000      0.015
 O2   C6   C1B  C5B #18        6 37 37 37         0.579       0.000      0.048
 O2   C6   C5B  C1B #17        6 37 37 37        -0.507       0.000      0.048
 C1B  C6   C5B  O2 #5         37 37 37  6         0.531       0.000      0.048
 C1   C6B  C5   O2B #19       37 37 37  6        -0.530       0.000      0.048
 C1   C6B  O2B  C5 #10        37 37  6 37         0.578       0.000      0.048
 C5   C6B  O2B  C1 #6         37 37  6 37        -0.506       0.000      0.048
 C6   C1B  O1B  C2B #21       37 37  6 37        -2.075       0.005      0.048
 C6   C1B  C2B  O1B #20       37 37 37  6         2.062       0.004      0.048
 O1B  C1B  C2B  C6 #11         6 37 37 37        -2.065       0.004      0.048
 C6   C5B  C4B  H4B #23       37 37 37  5        -0.282       0.000      0.015
 C6   C5B  H4B  C4B #22       37 37  5 37         0.280       0.000      0.015
 C4B  C5B  H4B  C6 #11        37 37  5 37        -0.278       0.000      0.015
 C1B  C2B  C3B  H1B #26       37 37 37  5         0.765       0.000      0.015
 C1B  C2B  H1B  C3B #25       37 37  5 37        -0.772       0.000      0.015
 C3B  C2B  H1B  C1B #17       37 37  5 37         0.749       0.000      0.015
 C5B  C4B  C3B  H3B #27       37 37 37  5        -0.479       0.000      0.015
 C5B  C4B  H3B  C3B #25       37 37  5 37         0.480       0.000      0.015
 C3B  C4B  H3B  C5B #18       37 37  5 37        -0.481       0.000      0.015
 C2B  C3B  C4B  H2B #30       37 37 37  5         0.295       0.000      0.015
 C2B  C3B  H2B  C4B #22       37 37  5 37        -0.295       0.000      0.015
 C4B  C3B  H2B  C2B #21       37 37  5 37         0.295       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0307


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  O1 #4      C1 #6      C2       19   6  37  37     0     -60.929     2.444   0.000   3.200   0.000
 SI1  O1 #4      C1 #6      C6B      19   6  37  37     0     121.464     2.328   0.000   3.200   0.000
 SI1  O2 #5      C6 #11     C1B      19   6  37  37     0      -7.134     0.049   0.000   3.200   0.000
 SI1  O2 #5      C6 #11     C5B      19   6  37  37     0     173.500     0.041   0.000   3.200   0.000
 CL1  SI1 #1     O1 #4      C1       12  19   6  37     0      79.374     0.035   0.000   0.000   0.150
 CL1  SI1 #1     O2 #5      C6       12  19   6  37     0     173.445     0.004   0.000   0.000   0.150
 CL2  SI1 #1     O1 #4      C1       12  19   6  37     0     -38.296     0.043   0.000   0.000   0.150
 CL2  SI1 #1     O2 #5      C6       12  19   6  37     0     -70.267     0.011   0.000   0.000   0.150
 O1   SI1 #1     O2 #5      C6        6  19   6  37     0      52.336     0.006   0.000   0.000   0.150
 O1   C1 #6      C2 #7      C3        6  37  37  37     0    -179.644     0.000   0.000   7.000   0.000
 O1   C1 #6      C2 #7      H1        6  37  37   5     0      -0.538     0.001   0.000   7.000   0.000
 O1   C1 #6      C6B #16    C5        6  37  37  37     0     179.846     0.000   0.000   7.000   0.000
 O1   C1 #6      C6B #16    O2B       6  37  37   6     0      -0.817     0.001   0.000   7.000   0.000
 O2   SI1 #1     O1 #4      C1        6  19   6  37     0    -160.471     0.036   0.000   0.000   0.150
 O2   C6 #11     C1B #17    O1B       6  37  37   6     0       0.817     0.001   0.000   7.000   0.000
 O2   C6 #11     C1B #17    C2B       6  37  37  37     0     178.428     0.005   0.000   7.000   0.000
 O2   C6 #11     C5B #18    C4B       6  37  37  37     0    -179.505     0.001   0.000   7.000   0.000
 O2   C6 #11     C5B #18    H4B       6  37  37   5     0       0.170     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.609     0.001   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H2       37  37  37   5     0    -179.731     0.000   0.000   7.000   0.000
 C1   C6B #16    C5 #10     C4       37  37  37  37     0      -1.075     0.002   0.000   7.000   0.000
 C1   C6B #16    C5 #10     H4       37  37  37   5     0     179.250     0.001   0.000   7.000   0.000
 C1   C6B #16    O2B #19    SI1B     37  37   6  19     0       7.132     0.049   0.000   3.200   0.000
 C2   C1 #6      C6B #16    C5       37  37  37  37     0       2.235     0.011   0.000   7.000   0.000
 C2   C1 #6      C6B #16    O2B      37  37  37   6     0    -178.428     0.005   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.569     0.001   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H3       37  37  37   5     0    -179.985     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6B      37  37  37  37     0      -2.022     0.009   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H4       37  37  37   5     0     179.345     0.001   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6B      37  37  37  37     0      -0.332     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H1       37  37  37   5     0    -178.523     0.005   0.000   7.000   0.000
 C4   C5 #10     C6B #16    O2B      37  37  37   6     0     179.505     0.001   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H2       37  37  37   5     0    -179.090     0.002   0.000   7.000   0.000
 C5   C6B #16    O2B #19    SI1B     37  37   6  19     0    -173.500     0.041   0.000   3.200   0.000
 C6   C1B #17    O1B #20    SI1B     37  37   6  19     0    -121.464     2.328   0.000   3.200   0.000
 C6   C1B #17    C2B #21    C3B      37  37  37  37     0       2.021     0.009   0.000   7.000   0.000
 C6   C1B #17    C2B #21    H1B      37  37  37   5     0    -177.084     0.018   0.000   7.000   0.000
 C6   C5B #18    C4B #22    C3B      37  37  37  37     0       0.331     0.000   0.000   7.000   0.000
 C6   C5B #18    C4B #22    H3B      37  37  37   5     0     179.778     0.000   0.000   7.000   0.000
 H1   C2 #7      C1 #6      C6B       5  37  37  37     0     177.084     0.018   0.000   7.000   0.000
 H1   C2 #7      C3 #8      H2        5  37  37   5     0       1.136     0.003   0.000   7.000   0.000
 H2   C3 #8      C4 #9      H3        5  37  37   5     0       0.356     0.000   0.000   7.000   0.000
 H3   C4 #9      C5 #10     H4        5  37  37   5     0      -0.101     0.000   0.000   7.000   0.000
 H3   C4 #9      C5 #10     C6B       5  37  37  37     0    -179.778     0.000   0.000   7.000   0.000
 H4   C5 #10     C6B #16    O2B       5  37  37   6     0      -0.170     0.000   0.000   7.000   0.000
 C6B  O2B #19    SI1B #24   O1B      37   6  19   6     0     -52.335     0.006   0.000   0.000   0.150
 C6B  O2B #19    SI1B #24   CL1B     37   6  19  12     0    -173.445     0.004   0.000   0.000   0.150
 C6B  O2B #19    SI1B #24   CL2B     37   6  19  12     0      70.267     0.011   0.000   0.000   0.150
 C1B  C6 #11     C5B #18    C4B      37  37  37  37     0       1.076     0.002   0.000   7.000   0.000
 C1B  C6 #11     C5B #18    H4B      37  37  37   5     0    -179.250     0.001   0.000   7.000   0.000
 C1B  O1B #20    SI1B #24   O2B      37   6  19   6     0     160.470     0.036   0.000   0.000   0.150
 C1B  O1B #20    SI1B #24   CL1B     37   6  19  12     0     -79.373     0.035   0.000   0.000   0.150
 C1B  O1B #20    SI1B #24   CL2B     37   6  19  12     0      38.296     0.043   0.000   0.000   0.150
 C1B  C2B #21    C3B #25    C4B      37  37  37  37     0      -0.609     0.001   0.000   7.000   0.000
 C1B  C2B #21    C3B #25    H2B      37  37  37   5     0     179.732     0.000   0.000   7.000   0.000
 C5B  C6 #11     C1B #17    O1B      37  37  37   6     0    -179.846     0.000   0.000   7.000   0.000
 C5B  C6 #11     C1B #17    C2B      37  37  37  37     0      -2.235     0.011   0.000   7.000   0.000
 C5B  C4B #22    C3B #25    C2B      37  37  37  37     0      -0.569     0.001   0.000   7.000   0.000
 C5B  C4B #22    C3B #25    H2B      37  37  37   5     0     179.090     0.002   0.000   7.000   0.000
 O1B  C1B #17    C2B #21    C3B       6  37  37  37     0     179.643     0.000   0.000   7.000   0.000
 O1B  C1B #17    C2B #21    H1B       6  37  37   5     0       0.538     0.001   0.000   7.000   0.000
 C2B  C1B #17    O1B #20    SI1B     37  37   6  19     0      60.929     2.444   0.000   3.200   0.000
 C2B  C3B #25    C4B #22    H3B      37  37  37   5     0     179.985     0.000   0.000   7.000   0.000
 C4B  C3B #25    C2B #21    H1B      37  37  37   5     0     178.522     0.005   0.000   7.000   0.000
 H4B  C5B #18    C4B #22    C3B       5  37  37  37     0    -179.345     0.001   0.000   7.000   0.000
 H4B  C5B #18    C4B #22    H3B       5  37  37   5     0       0.101     0.000   0.000   7.000   0.000
 H1B  C2B #21    C3B #25    H2B       5  37  37   5     0      -1.137     0.003   0.000   7.000   0.000
 H3B  C4B #22    C3B #25    H2B       5  37  37   5     0      -0.356     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    10.1207


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.391    35.908    85.328   -49.420   -27.517     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      CL1 #2      3.807   -0.080    0.393   -0.473   -1.971  4.142  0.136 
 C1 #6      CL2 #3      3.492    0.270    1.098   -0.828   -2.147  4.142  0.136 
 C1 #6      O2 #5       4.071   -0.060    0.041   -0.100   -1.894  3.936  0.063 
 C2 #7      SI1 #1      3.396    2.059    3.667   -1.608  -14.474  4.568  0.118 
 C2 #7      CL1 #2      3.712   -0.023    0.535   -0.558    4.900  4.142  0.136 
 C2 #7      CL2 #3      3.989   -0.129    0.220   -0.349    4.565  4.142  0.136 
 C3 #8      SI1 #1      4.725   -0.113    0.076   -0.189  -13.928  4.568  0.118 
 C3 #8      CL1 #2      5.001   -0.067    0.011   -0.079    3.650  4.142  0.136 
 C3 #8      CL2 #3      4.984   -0.069    0.012   -0.081    3.662  4.142  0.136 
 C3 #8      O1 #4       3.673   -0.047    0.150   -0.197    3.812  3.936  0.063 
 C4 #9      SI1 #1      5.408   -0.065    0.013   -0.078  -12.185  4.568  0.118 
 C4 #9      O1 #4       4.168   -0.056    0.030   -0.086    4.486  3.936  0.063 
 C4 #9      C1 #6       2.800    3.893    5.725   -1.832   -1.082  4.193  0.068 
 C5 #10     SI1 #1      5.037   -0.091    0.033   -0.124  -13.071  4.568  0.118 
 C5 #10     O1 #4       3.673   -0.047    0.150   -0.197    3.812  3.936  0.063 
 C5 #10     C2 #7       2.781    4.149    6.058   -1.909    1.979  4.193  0.068 
 C6 #11     CL1 #2      4.347   -0.126    0.073   -0.199   -1.729  4.142  0.136 
 C6 #11     CL2 #3      3.777   -0.065    0.433   -0.498   -1.987  4.142  0.136 
 C6 #11     O1 #4       3.505   -0.002    0.264   -0.267   -2.195  3.936  0.063 
 C6 #11     C1 #6       4.765   -0.046    0.013   -0.059    0.469  4.193  0.068 
 H1 #12     SI1 #1      3.253    0.449    0.850   -0.401   20.135  4.290  0.033 
 H1 #12     CL1 #2      2.967    0.318    0.769   -0.450   -6.110  3.713  0.053 
 H1 #12     CL2 #3      4.035   -0.043    0.018   -0.061   -4.513  3.713  0.053 
 H1 #12     O1 #4       2.660    0.210    0.511   -0.301   -5.238  3.325  0.035 
 H1 #12     C4 #9       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H1 #12     C5 #10      3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H2 #13     C1 #6       3.411   -0.006    0.092   -0.098    0.890  3.793  0.025 
 H2 #13     C5 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #13     H1 #12      2.454    0.069    0.218   -0.149    2.238  2.970  0.022 
 H3 #14     C1 #6       3.887   -0.024    0.018   -0.042    1.044  3.793  0.025 
 H3 #14     C2 #7       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #14     H2 #13      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H4 #15     C1 #6       3.406   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H4 #15     C2 #7       3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H4 #15     C3 #8       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H4 #15     H3 #14      2.471    0.059    0.201   -0.142    2.223  2.970  0.022 
 C6B #16    SI1 #1      3.826    0.275    1.022   -0.747    7.078  4.568  0.118 
 C6B #16    CL2 #3      4.209   -0.135    0.111   -0.246   -2.381  4.142  0.136 
 C6B #16    C3 #8       2.803    3.852    5.670   -1.819   -1.080  4.193  0.068 
 C6B #16    H1 #12      3.417   -0.007    0.090   -0.097    0.889  3.793  0.025 
 C6B #16    H2 #13      3.890   -0.024    0.018   -0.042    1.043  3.793  0.025 
 C6B #16    H3 #14      3.413   -0.006    0.092   -0.098    0.890  3.793  0.025 
 C1B #17    SI1 #1      3.404    1.999    3.583   -1.584    7.943  4.568  0.118 
 C1B #17    CL2 #3      4.063   -0.135    0.174   -0.309   -2.465  4.142  0.136 
 C1B #17    O1 #4       3.594   -0.031    0.196   -0.227   -2.857  3.936  0.063 
 C1B #17    C1 #6       4.625   -0.052    0.019   -0.071    0.483  4.193  0.068 
 C1B #17    C6B #16     4.765   -0.046    0.013   -0.059    0.469  4.193  0.068 
 C5B #18    SI1 #1      3.948    0.101    0.711   -0.610  -12.476  4.568  0.118 
 C5B #18    CL2 #3      4.888   -0.076    0.016   -0.092    3.733  4.142  0.136 
 O2B #19    SI1 #1      4.220   -0.084    0.153   -0.236  -39.440  4.400  0.090 
 O2B #19    CL2 #3      4.580   -0.072    0.014   -0.086   10.083  3.866  0.132 
 O2B #19    O1 #4       2.915    0.291    0.848   -0.557   12.123  3.558  0.076 
 O2B #19    C2 #7       3.721   -0.054    0.127   -0.181    3.763  3.936  0.063 
 O2B #19    C3 #8       4.164   -0.056    0.030   -0.087    4.491  3.936  0.063 
 O2B #19    C4 #9       3.621   -0.038    0.178   -0.216    3.866  3.936  0.063 
 O2B #19    H4 #15      2.515    0.489    0.919   -0.430   -5.532  3.325  0.035 
 O2B #19    C1B #17     4.071   -0.060    0.041   -0.100   -1.894  3.936  0.063 
 O1B #20    SI1 #1      3.137    2.603    4.206   -1.604  -52.849  4.400  0.090 
 O1B #20    CL2 #3      3.592   -0.094    0.332   -0.426   12.818  3.866  0.132 
 O1B #20    O1 #4       2.861    0.416    1.045   -0.629   16.466  3.558  0.076 
 O1B #20    O2 #5       2.915    0.291    0.848   -0.557   12.123  3.558  0.076 
 O1B #20    C1 #6       3.594   -0.031    0.196   -0.227   -2.856  3.936  0.063 
 O1B #20    C6B #16     3.505   -0.002    0.264   -0.267   -2.195  3.936  0.063 
 O1B #20    C5B #18     3.673   -0.047    0.150   -0.197    3.812  3.936  0.063 
 C2B #21    SI1 #1      4.795   -0.109    0.063   -0.172  -13.726  4.568  0.118 
 C2B #21    O2 #5       3.721   -0.054    0.127   -0.181    3.763  3.936  0.063 
 C2B #21    C5B #18     2.781    4.149    6.058   -1.909    1.979  4.193  0.068 
 C4B #22    SI1 #1      5.195   -0.079    0.022   -0.101  -12.678  4.568  0.118 
 C4B #22    O2 #5       3.621   -0.038    0.178   -0.216    3.866  3.936  0.063 
 C4B #22    C1B #17     2.800    3.893    5.724   -1.831   -1.082  4.193  0.068 
 C4B #22    O1B #20     4.168   -0.056    0.030   -0.086    4.486  3.936  0.063 
 H4B #23    SI1 #1      4.120   -0.031    0.056   -0.087   15.948  4.290  0.033 
 H4B #23    O2 #5       2.515    0.489    0.919   -0.430   -5.532  3.325  0.035 
 H4B #23    C1B #17     3.406   -0.005    0.094   -0.099    0.892  3.793  0.025 
 H4B #23    C2B #21     3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 SI1B #24   SI1 #1      4.123    0.356    1.772   -1.416  141.835  4.835  0.251 
 SI1B #24   CL2 #3      4.728   -0.214    0.133   -0.348  -34.339  4.534  0.229 
 SI1B #24   O1 #4       3.137    2.603    4.206   -1.604  -52.849  4.400  0.090 
 SI1B #24   O2 #5       4.220   -0.084    0.153   -0.236  -39.440  4.400  0.090 
 SI1B #24   C1 #6       3.404    1.999    3.583   -1.584    7.943  4.568  0.118 
 SI1B #24   C2 #7       4.795   -0.109    0.063   -0.172  -13.726  4.568  0.118 
 SI1B #24   C4 #9       5.195   -0.079    0.022   -0.101  -12.678  4.568  0.118 
 SI1B #24   C5 #10      3.948    0.101    0.711   -0.610  -12.476  4.568  0.118 
 SI1B #24   C6 #11      3.826    0.275    1.022   -0.747    7.078  4.568  0.118 
 SI1B #24   H4 #15      4.120   -0.031    0.056   -0.087   15.948  4.290  0.033 
 SI1B #24   C5B #18     5.037   -0.091    0.033   -0.124  -13.071  4.568  0.118 
 SI1B #24   C2B #21     3.396    2.059    3.667   -1.608  -14.474  4.568  0.118 
 SI1B #24   C4B #22     5.408   -0.065    0.013   -0.078  -12.184  4.568  0.118 
 C3B #25    O2 #5       4.164   -0.056    0.030   -0.087    4.491  3.936  0.063 
 C3B #25    C6 #11      2.803    3.852    5.670   -1.819   -1.080  4.193  0.068 
 C3B #25    O1B #20     3.673   -0.047    0.150   -0.197    3.812  3.936  0.063 
 C3B #25    H4B #23     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 C3B #25    SI1B #24    4.725   -0.113    0.076   -0.189  -13.928  4.568  0.118 
 H1B #26    C6 #11      3.417   -0.007    0.090   -0.097    0.889  3.793  0.025 
 H1B #26    C5B #18     3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H1B #26    O1B #20     2.660    0.210    0.511   -0.301   -5.238  3.325  0.035 
 H1B #26    C4B #22     3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H1B #26    SI1B #24    3.253    0.449    0.850   -0.401   20.135  4.290  0.033 
 H3B #27    C6 #11      3.413   -0.006    0.092   -0.098    0.890  3.793  0.025 
 H3B #27    C1B #17     3.887   -0.024    0.018   -0.042    1.044  3.793  0.025 
 H3B #27    C2B #21     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3B #27    H4B #23     2.471    0.059    0.201   -0.142    2.222  2.970  0.022 
 CL1B #28   C6B #16     4.347   -0.126    0.073   -0.199   -1.729  4.142  0.136 
 CL1B #28   C1B #17     3.807   -0.080    0.393   -0.473   -1.971  4.142  0.136 
 CL1B #28   C2B #21     3.712   -0.023    0.535   -0.558    4.900  4.142  0.136 
 CL1B #28   C3B #25     5.001   -0.067    0.011   -0.079    3.650  4.142  0.136 
 CL1B #28   H1B #26     2.967    0.318    0.769   -0.450   -6.110  3.713  0.053 
 CL2B #29   SI1 #1      4.728   -0.214    0.133   -0.348  -34.340  4.534  0.229 
 CL2B #29   O1 #4       3.592   -0.094    0.332   -0.426   12.818  3.866  0.132 
 CL2B #29   O2 #5       4.580   -0.072    0.014   -0.086   10.083  3.866  0.132 
 CL2B #29   C1 #6       4.063   -0.135    0.174   -0.309   -2.465  4.142  0.136 
 CL2B #29   C5 #10      4.888   -0.076    0.016   -0.092    3.733  4.142  0.136 
 CL2B #29   C6 #11      4.209   -0.135    0.111   -0.246   -2.381  4.142  0.136 
 CL2B #29   C6B #16     3.777   -0.065    0.433   -0.498   -1.987  4.142  0.136 
 CL2B #29   C1B #17     3.492    0.270    1.098   -0.828   -2.147  4.142  0.136 
 CL2B #29   C2B #21     3.989   -0.129    0.220   -0.349    4.565  4.142  0.136 
 CL2B #29   C3B #25     4.984   -0.069    0.012   -0.081    3.662  4.142  0.136 
 CL2B #29   H1B #26     4.035   -0.043    0.018   -0.061   -4.513  3.713  0.053 
 H2B #30    C6 #11      3.890   -0.024    0.018   -0.042    1.043  3.793  0.025 
 H2B #30    C1B #17     3.411   -0.006    0.092   -0.098    0.890  3.793  0.025 
 H2B #30    C5B #18     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2B #30    H1B #26     2.454    0.069    0.218   -0.149    2.238  2.970  0.022 
 H2B #30    H3B #27     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEGLAR

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        43
 N2 #5         8    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    H1 #12       28
 H2 #13       23    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5    H3 #19       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    N1 #4       NSO2
 N2 #5       NR     C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     H1 #12      HNSO
 H2 #13      HNR    H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC     H3 #19      HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.447    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.631
 N2 #5     -0.647    C1 #6     -0.009    C2 #7     -0.150    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    H1 #12     0.420
 H2 #13     0.360    H4 #14     0.150    H5 #15     0.150    H6 #16     0.150
 H7 #17     0.150    H8 #18     0.150    H3 #19     0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H3 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     85.70341
 
 Bond Stretching          2.19733
 Angle Bending            5.01808
 Out-of-Plane Bending     0.00229
 Stretch-Bend             0.44571
 Bond Torsion
     Rotatable Bonds     -8.18417
     Ring Bonds           0.00733
     Total Torsion       -8.17685
 Nonbonded
     vdW Repulsion       32.56192
     vdW Attraction     -16.32609
     Net vdW             16.23583
 Electrostatic           69.98102
 
     RMS gradient =  2.78E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.447    1.450   -0.003     0.006    10.748
 S1 #1      O2 #3         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      N1 #4         18   43     0      1.736    1.710    0.026     0.148     3.301
 S1 #1      C1 #6         18   37     0      1.769    1.770   -0.001     0.000     3.281
 N1 #4      N2 #5         43    8     0      1.429    1.374    0.055     0.769     3.977
 N1 #4      H1 #12        43   28     0      1.029    1.028    0.001     0.001     6.265
 N2 #5      H2 #13         8   23     0      1.028    1.019    0.009     0.037     6.490
 N2 #5      H3 #19         8   23     0      1.030    1.019    0.011     0.060     6.490
 C1 #6      C2 #7         37   37     0      1.398    1.374    0.024     0.225     5.573
 C1 #6      C6 #11        37   37     0      1.397    1.374    0.023     0.211     5.573
 C2 #7      C3 #8         37   37     0      1.395    1.374    0.021     0.162     5.573
 C2 #7      H4 #14        37    5     0      1.088    1.084    0.004     0.006     5.306
 C3 #8      C4 #9         37   37     0      1.396    1.374    0.022     0.188     5.573
 C3 #8      H5 #15        37    5     0      1.087    1.084    0.003     0.005     5.306
 C4 #9      C5 #10        37   37     0      1.396    1.374    0.022     0.193     5.573
 C4 #9      H6 #16        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #10     C6 #11        37   37     0      1.395    1.374    0.021     0.170     5.573
 C5 #10     H7 #17        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #11     H8 #18        37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     2.1973


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.847    120.924      0.923      0.029      1.569
 O1   S1 #1      N1    32   18   43    0     105.821    108.548     -2.727      0.261      1.569
 O1   S1 #1      C1    32   18   37    0     109.393    105.280      4.113      0.539      1.497
 O2   S1 #1      N1    32   18   43    0     108.024    108.548     -0.524      0.009      1.569
 O2   S1 #1      C1    32   18   37    0     108.486    105.280      3.206      0.330      1.497
 N1   S1 #1      C1    43   18   37    0     101.309     99.200      2.109      0.136      1.416
 S1   N1 #4      N2    18   43    8    0     109.860    104.036      5.824      1.078      1.511
 S1   N1 #4      H1    18   43   28    0     108.596    116.881     -8.285      1.000      0.628
 N2   N1 #4      H1     8   43   28    0     110.975    110.320      0.655      0.007      0.794
 N1   N2 #5      H2    43    8   23    0     108.558    106.222      2.336      0.101      0.857
 N1   N2 #5      H3    43    8   23    0     106.911    106.222      0.689      0.009      0.857
 H2   N2 #5      H3    23    8   23    0     103.522    105.998     -2.476      0.081      0.595
 S1   C1 #6      C2    18   37   37    0     119.066    113.991      5.075      0.560      1.029
 S1   C1 #6      C6    18   37   37    0     120.096    113.991      6.105      0.805      1.029
 C2   C1 #6      C6    37   37   37    0     120.828    119.977      0.851      0.011      0.669
 C1   C2 #7      C3    37   37   37    0     119.440    119.977     -0.537      0.004      0.669
 C1   C2 #7      H4    37   37    5    0     120.642    120.571      0.071      0.000      0.563
 C3   C2 #7      H4    37   37    5    0     119.918    120.571     -0.653      0.005      0.563
 C2   C3 #8      C4    37   37   37    0     120.001    119.977      0.024      0.000      0.669
 C2   C3 #8      H5    37   37    5    0     120.027    120.571     -0.544      0.004      0.563
 C4   C3 #8      H5    37   37    5    0     119.972    120.571     -0.599      0.004      0.563
 C3   C4 #9      C5    37   37   37    0     120.301    119.977      0.324      0.002      0.669
 C3   C4 #9      H6    37   37    5    0     119.840    120.571     -0.731      0.007      0.563
 C5   C4 #9      H6    37   37    5    0     119.859    120.571     -0.712      0.006      0.563
 C4   C5 #10     C6    37   37   37    0     120.075    119.977      0.098      0.000      0.669
 C4   C5 #10     H7    37   37    5    0     119.904    120.571     -0.667      0.006      0.563
 C6   C5 #10     H7    37   37    5    0     120.020    120.571     -0.551      0.004      0.563
 C1   C6 #11     C5    37   37   37    0     119.352    119.977     -0.625      0.006      0.669
 C1   C6 #11     H8    37   37    5    0     121.041    120.571      0.470      0.003      0.563
 C5   C6 #11     H8    37   37    5    0     119.606    120.571     -0.965      0.012      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.0181


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.847      0.923     -0.003     -0.003      0.404
 O2   S1 #1      O1    32   18   32    0     121.847      0.923     -0.001     -0.001      0.404
 O1   S1 #1      N1    32   18   43    0     105.821     -2.727     -0.003      0.007      0.384
 N1   S1 #1      O1    43   18   32    0     105.821     -2.727      0.026     -0.049      0.281
 O1   S1 #1      C1    32   18   37    0     109.393      4.113     -0.003     -0.009      0.300
 C1   S1 #1      O1    37   18   32    0     109.393      4.113     -0.001     -0.003      0.300
 O2   S1 #1      N1    32   18   43    0     108.024     -0.524     -0.001      0.001      0.384
 N1   S1 #1      O2    43   18   32    0     108.024     -0.524      0.026     -0.009      0.281
 O2   S1 #1      C1    32   18   37    0     108.486      3.206     -0.001     -0.003      0.300
 C1   S1 #1      O2    37   18   32    0     108.486      3.206     -0.001     -0.002      0.300
 N1   S1 #1      C1    43   18   37    0     101.309      2.109      0.026      0.041      0.300
 C1   S1 #1      N1    37   18   43    0     101.309      2.109     -0.001     -0.001      0.300
 S1   N1 #4      N2    18   43    8    0     109.860      5.824      0.026      0.187      0.500
 N2   N1 #4      S1     8   43   18    0     109.860      5.824      0.055      0.240      0.300
 S1   N1 #4      H1    18   43   28    0     108.596     -8.285      0.026     -0.187      0.350
 H1   N1 #4      S1    28   43   18    0     108.596     -8.285      0.001     -0.001      0.050
 N2   N1 #4      H1     8   43   28    0     110.975      0.655      0.055      0.027      0.300
 H1   N1 #4      N2    28   43    8    0     110.975      0.655      0.001      0.000      0.100
 N1   N2 #5      H2    43    8   23    0     108.558      2.336      0.055      0.096      0.300
 H2   N2 #5      N1    23    8   43    0     108.558      2.336      0.009      0.005      0.100
 N1   N2 #5      H3    43    8   23    0     106.911      0.689      0.055      0.028      0.300
 H3   N2 #5      N1    23    8   43    0     106.911      0.689      0.011      0.002      0.100
 H2   N2 #5      H3    23    8   23    0     103.522     -2.476      0.009     -0.011      0.190
 H3   N2 #5      H2    23    8   23    0     103.522     -2.476      0.011     -0.014      0.190
 S1   C1 #6      C2    18   37   37    0     119.066      5.075     -0.001     -0.006      0.500
 C2   C1 #6      S1    37   37   18    0     119.066      5.075      0.024      0.093      0.300
 S1   C1 #6      C6    18   37   37    0     120.096      6.105     -0.001     -0.007      0.500
 C6   C1 #6      S1    37   37   18    0     120.096      6.105      0.023      0.108      0.300
 C2   C1 #6      C6    37   37   37    0     120.828      0.851      0.024     -0.021     -0.411
 C6   C1 #6      C2    37   37   37    0     120.828      0.851      0.023     -0.021     -0.411
 C1   C2 #7      C3    37   37   37    0     119.440     -0.537      0.024      0.013     -0.411
 C3   C2 #7      C1    37   37   37    0     119.440     -0.537      0.021      0.011     -0.411
 C1   C2 #7      H4    37   37    5    0     120.642      0.071      0.024      0.001      0.250
 H4   C2 #7      C1     5   37   37    0     120.642      0.071      0.004      0.000      0.279
 C3   C2 #7      H4    37   37    5    0     119.918     -0.653      0.021     -0.008      0.250
 H4   C2 #7      C3     5   37   37    0     119.918     -0.653      0.004     -0.002      0.279
 C2   C3 #8      C4    37   37   37    0     120.001      0.024      0.021      0.000     -0.411
 C4   C3 #8      C2    37   37   37    0     120.001      0.024      0.022     -0.001     -0.411
 C2   C3 #8      H5    37   37    5    0     120.027     -0.544      0.021     -0.007      0.250
 H5   C3 #8      C2     5   37   37    0     120.027     -0.544      0.003     -0.001      0.279
 C4   C3 #8      H5    37   37    5    0     119.972     -0.599      0.022     -0.008      0.250
 H5   C3 #8      C4     5   37   37    0     119.972     -0.599      0.003     -0.001      0.279
 C3   C4 #9      C5    37   37   37    0     120.301      0.324      0.022     -0.007     -0.411
 C5   C4 #9      C3    37   37   37    0     120.301      0.324      0.022     -0.007     -0.411
 C3   C4 #9      H6    37   37    5    0     119.840     -0.731      0.022     -0.010      0.250
 H6   C4 #9      C3     5   37   37    0     119.840     -0.731      0.004     -0.002      0.279
 C5   C4 #9      H6    37   37    5    0     119.859     -0.712      0.022     -0.010      0.250
 H6   C4 #9      C5     5   37   37    0     119.859     -0.712      0.004     -0.002      0.279
 C4   C5 #10     C6    37   37   37    0     120.075      0.098      0.022     -0.002     -0.411
 C6   C5 #10     C4    37   37   37    0     120.075      0.098      0.021     -0.002     -0.411
 C4   C5 #10     H7    37   37    5    0     119.904     -0.667      0.022     -0.009      0.250
 H7   C5 #10     C4     5   37   37    0     119.904     -0.667      0.004     -0.002      0.279
 C6   C5 #10     H7    37   37    5    0     120.020     -0.551      0.021     -0.007      0.250
 H7   C5 #10     C6     5   37   37    0     120.020     -0.551      0.004     -0.001      0.279
 C1   C6 #11     C5    37   37   37    0     119.352     -0.625      0.023      0.015     -0.411
 C5   C6 #11     C1    37   37   37    0     119.352     -0.625      0.021      0.014     -0.411
 C1   C6 #11     H8    37   37    5    0     121.041      0.470      0.023      0.007      0.250
 H8   C6 #11     C1     5   37   37    0     121.041      0.470      0.004      0.001      0.279
 C5   C6 #11     H8    37   37    5    0     119.606     -0.965      0.021     -0.013      0.250
 H8   C6 #11     C5     5   37   37    0     119.606     -0.965      0.004     -0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4457


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   N2   H1 #12        18 43  8 28       -53.879       0.000      0.000
 S1   N1   H1   N2 #5         18 43 28  8        53.282       0.000      0.000
 N2   N1   H1   S1 #1          8 43 28 18       -54.454       0.000      0.000
 N1   N2   H2   H3 #19        43  8 23 23        63.209       0.000      0.000
 N1   N2   H3   H2 #13        43  8 23 23       -62.189       0.000      0.000
 H2   N2   H3   N1 #4         23  8 23 43        60.502       0.000      0.000
 S1   C1   C2   C6 #11        18 37 37 37         0.957       0.001      0.035
 S1   C1   C6   C2 #7         18 37 37 37        -0.966       0.001      0.035
 C2   C1   C6   S1 #1         37 37 37 18         0.974       0.001      0.035
 C1   C2   C3   H4 #14        37 37 37  5         0.000       0.000      0.015
 C1   C2   H4   C3 #8         37 37  5 37         0.000       0.000      0.015
 C3   C2   H4   C1 #6         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H5 #15        37 37 37  5        -0.139       0.000      0.015
 C2   C3   H5   C4 #9         37 37  5 37         0.139       0.000      0.015
 C4   C3   H5   C2 #7         37 37  5 37        -0.139       0.000      0.015
 C3   C4   C5   H6 #16        37 37 37  5        -0.216       0.000      0.015
 C3   C4   H6   C5 #10        37 37  5 37         0.215       0.000      0.015
 C5   C4   H6   C3 #8         37 37  5 37        -0.215       0.000      0.015
 C4   C5   C6   H7 #17        37 37 37  5        -0.196       0.000      0.015
 C4   C5   H7   C6 #11        37 37  5 37         0.196       0.000      0.015
 C6   C5   H7   C4 #9         37 37  5 37        -0.196       0.000      0.015
 C1   C6   C5   H8 #18        37 37 37  5         0.191       0.000      0.015
 C1   C6   H8   C5 #10        37 37  5 37        -0.194       0.000      0.015
 C5   C6   H8   C1 #6         37 37  5 37         0.191       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0023


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      N2 #5      H2       18  43   8  23     0      54.385     0.008   0.000   0.000   0.375
 S1   N1 #4      N2 #5      H3       18  43   8  23     0     -56.706     0.003   0.000   0.000   0.375
 S1   C1 #6      C2 #7      C3       18  37  37  37     0    -179.524     0.000   0.000   7.000   0.000
 S1   C1 #6      C2 #7      H4       18  37  37   5     0       0.493     0.001   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       18  37  37  37     0     179.496     0.001   0.000   7.000   0.000
 S1   C1 #6      C6 #11     H8       18  37  37   5     0      -0.281     0.000   0.000   7.000   0.000
 O1   S1 #1      N1 #4      N2       32  18  43   8     0     -98.105     0.247   0.000   0.000   0.350
 O1   S1 #1      N1 #4      H1       32  18  43  28     0      23.435     0.560   0.528   0.342   0.000
 O1   S1 #1      C1 #6      C2       32  18  37  37     0     178.533    -0.002  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #6      C6       32  18  37  37     0      -0.362    -0.783  -0.173  -0.965  -0.610
 O2   S1 #1      N1 #4      N2       32  18  43   8     0      33.879     0.140   0.000   0.000   0.350
 O2   S1 #1      N1 #4      H1       32  18  43  28     0     155.419     0.083   0.528   0.342   0.000
 O2   S1 #1      C1 #6      C2       32  18  37  37     0      43.500    -0.713  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #6      C6       32  18  37  37     0    -135.394    -1.017  -0.173  -0.965  -0.610
 N1   S1 #1      C1 #6      C2       43  18  37  37     0     -70.051    -1.411   0.228  -1.741  -0.371
 N1   S1 #1      C1 #6      C6       43  18  37  37     0     111.055    -1.794   0.228  -1.741  -0.371
 N2   N1 #4      S1 #1      C1        8  43  18  37     0     147.777     0.195   0.000   0.000   0.350
 C1   S1 #1      N1 #4      H1       37  18  43  28     0     -90.683    -3.712  -2.014  -1.646  -2.068
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.262     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H5       37  37  37   5     0    -179.899     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0      -0.228     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H7       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       0.621     0.001   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H8       37  37  37   5     0    -179.156     0.002   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.124     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H6       37  37  37   5     0     179.875     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -0.638     0.001   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -0.141     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H7       37  37  37   5     0     179.632     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H4       37  37  37   5     0    -179.755     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H8       37  37  37   5     0     179.552     0.000   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H5       37  37  37   5     0    -179.715     0.000   0.000   7.000   0.000
 C6   C1 #6      C2 #7      H4       37  37  37   5     0     179.379     0.001   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H6       37  37  37   5     0    -179.892     0.000   0.000   7.000   0.000
 H1   N1 #4      N2 #5      H2       28  43   8  23     0     -65.720     0.008   0.000   0.000   0.375
 H1   N1 #4      N2 #5      H3       28  43   8  23     0    -176.812     0.003   0.000   0.000   0.375
 H4   C2 #7      C3 #8      H5        5  37  37   5     0       0.084     0.000   0.000   7.000   0.000
 H5   C3 #8      C4 #9      H6        5  37  37   5     0       0.036     0.000   0.000   7.000   0.000
 H6   C4 #9      C5 #10     H7        5  37  37   5     0      -0.118     0.000   0.000   7.000   0.000
 H7   C5 #10     C6 #11     H8        5  37  37   5     0      -0.221     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -8.1768


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    78.033    16.236    32.562   -16.326    69.981    -8.184

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      O1 #2       3.334    0.055    0.413   -0.358   30.955  3.850  0.070 
 N2 #5      O2 #3       2.785    1.710    2.847   -1.137   36.948  3.850  0.070 
 C1 #6      N2 #5       3.918   -0.062    0.129   -0.191    0.365  4.115  0.069 
 C2 #7      O1 #2       3.908   -0.064    0.075   -0.139    6.135  3.955  0.064 
 C2 #7      O2 #3       3.066    0.632    1.303   -0.670    7.793  3.955  0.064 
 C2 #7      N1 #4       3.278    0.334    0.874   -0.540    7.082  4.055  0.068 
 C2 #7      N2 #5       4.306   -0.064    0.039   -0.103    7.398  4.115  0.069 
 C3 #8      S1 #1       4.035   -0.133    0.163   -0.296  -13.232  4.100  0.133 
 C3 #8      O2 #3       4.409   -0.047    0.016   -0.063    7.261  3.955  0.064 
 C3 #8      N1 #4       4.529   -0.050    0.016   -0.066    6.864  4.055  0.068 
 C4 #9      S1 #1       4.549   -0.100    0.035   -0.135  -15.672  4.100  0.133 
 C4 #9      C1 #6       2.780    4.170    6.085   -1.916    0.119  4.193  0.068 
 C5 #10     S1 #1       4.044   -0.133    0.159   -0.292  -13.203  4.100  0.133 
 C5 #10     O1 #2       4.349   -0.050    0.019   -0.069    7.360  3.955  0.064 
 C5 #10     C2 #7       2.798    3.917    5.755   -1.839    1.968  4.193  0.068 
 C6 #11     O1 #2       2.955    1.056    1.906   -0.850    8.082  3.955  0.064 
 C6 #11     O2 #3       3.781   -0.059    0.114   -0.173    6.338  3.955  0.064 
 C6 #11     N1 #4       3.706   -0.035    0.210   -0.244    6.276  4.055  0.068 
 C6 #11     C3 #8       2.800    3.890    5.720   -1.830    1.966  4.193  0.068 
 H1 #12     O1 #2       2.538   -0.018    0.015   -0.033  -26.272  2.494  0.019 
 H1 #12     C1 #6       3.133   -0.019    0.089   -0.107   -0.296  3.403  0.031 
 H2 #13     S1 #1       2.695    0.273    0.762   -0.490   47.263  3.305  0.065 
 H2 #13     H1 #12      2.370   -0.008    0.073   -0.082   15.562  2.614  0.022 
 H4 #14     S1 #1       2.878    0.398    0.899   -0.501   18.464  3.643  0.054 
 H4 #14     O2 #3       2.799    0.097    0.327   -0.230  -11.366  3.368  0.034 
 H4 #14     N1 #4       3.170    0.000    0.127   -0.127   -9.760  3.563  0.030 
 H4 #14     N2 #5       3.884   -0.025    0.013   -0.038   -8.191  3.667  0.028 
 H4 #14     C4 #9       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #14     C5 #10      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H4 #14     C6 #11      3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H5 #15     C1 #6       3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H5 #15     C5 #10      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H5 #15     C6 #11      3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H5 #15     H4 #14      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H6 #16     C1 #6       3.868   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H6 #16     C2 #7       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H6 #16     C6 #11      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #16     H5 #15      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #17     C1 #6       3.399   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H7 #17     C2 #7       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H7 #17     C3 #8       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H7 #17     H6 #16      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H8 #18     S1 #1       2.908    0.335    0.804   -0.468   18.276  3.643  0.054 
 H8 #18     O1 #2       2.553    0.465    0.880   -0.415  -12.439  3.368  0.034 
 H8 #18     C2 #7       3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H8 #18     C3 #8       3.888   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H8 #18     C4 #9       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #18     H7 #17      2.477    0.056    0.197   -0.141    2.218  2.970  0.022 
 H3 #19     S1 #1       2.691    0.280    0.774   -0.494   47.326  3.305  0.065 
 H3 #19     O2 #3       2.359   -0.016    0.038   -0.054  -32.260  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEGNEX
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    O1 #2        32    O2 #3        32    O3 #4         6
 O4 #5         7    N1 #6        10    N2 #7         9    N3 #8        10
 C1 #9         3    C2 #10        3    C3 #11       41    C4 #12        3
 H1 #13       28    H2 #14       28    H3 #15       28    H4 #16       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    O1 #2       O2CM   O2 #3       O2CM   O3 #4       OC=O
 O4 #5       O=CO   N1 #6       NC=S   N2 #7       N=C    N3 #8       NC=S
 C1 #9       C=SN   C2 #10      C=N    C3 #11      CO2M   C4 #12      COO 
 H1 #13      HNCS   H2 #14      HNCS   H3 #15      HNCS   H4 #16      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    O1 #2     -0.900    O2 #3     -0.900    O3 #4     -0.650
 O4 #5     -0.570    N1 #6     -0.368    N2 #7     -0.512    N3 #8     -0.800
 C1 #9      0.500    C2 #10     0.303    C3 #11     0.947    C4 #12     0.720
 H1 #13     0.370    H2 #14     0.370    H3 #15     0.370    H4 #16     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2     -0.500    O2 #3     -0.500    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     29.82309
 
 Bond Stretching          2.67598
 Angle Bending           10.71289
 Out-of-Plane Bending    -0.36269
 Stretch-Bend             0.64451
 Bond Torsion
     Rotatable Bonds      3.61577
     Ring Bonds           0.00000
     Total Torsion        3.61577
 Nonbonded
     vdW Repulsion       40.45932
     vdW Attraction     -17.28679
     Net vdW             23.17253
 Electrostatic          -10.63591
 
     RMS gradient =  8.57E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #9         16    3     0      1.660    1.665   -0.005     0.009     4.735
 O1 #2      C3 #11        32   41     0      1.271    1.261    0.010     0.065     9.756
 O2 #3      C3 #11        32   41     0      1.275    1.261    0.014     0.140     9.756
 O3 #4      C4 #12         6    3     0      1.345    1.355   -0.010     0.042     5.801
 O3 #4      H4 #16         6   24     0      1.006    0.981    0.025     0.321     7.403
 O4 #5      C4 #12         7    3     0      1.222    1.222    0.000     0.000    12.950
 N1 #6      N2 #7         10    9     0      1.372    1.347    0.025     0.193     4.480
 N1 #6      C1 #9         10    3     0      1.367    1.369   -0.002     0.001     5.829
 N1 #6      H1 #13        10   28     0      1.035    1.015    0.020     0.188     6.663
 N2 #7      C2 #10         9    3     0      1.314    1.290    0.024     0.391    10.077
 N3 #8      C1 #9         10    3     0      1.358    1.369   -0.011     0.048     5.829
 N3 #8      H2 #14        10   28     0      1.015    1.015    0.000     0.000     6.663
 N3 #8      H3 #15        10   28     0      1.006    1.015   -0.009     0.036     6.663
 C2 #10     C3 #11         3   41     0      1.524    1.482    0.042     0.497     4.286
 C2 #10     C4 #12         3    3     1      1.540    1.489    0.051     0.744     4.418

      TOTAL BOND STRAIN ENERGY =     2.6760


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   O3 #4      H4     3    6   24    0     110.883    111.948     -1.065      0.015      0.583
 N2   N1 #6      C1     9   10    3    0     120.977    116.443      4.534      0.512      1.174
 N2   N1 #6      H1     9   10   28    0     118.175    114.501      3.674      0.216      0.751
 C1   N1 #6      H1     3   10   28    0     120.782    120.277      0.505      0.003      0.575
 N1   N2 #7      C2    10    9    3    0     117.939    109.548      8.391      1.984      1.365
 C1   N3 #8      H2     3   10   28    0     114.695    120.277     -5.582      0.408      0.575
 C1   N3 #8      H3     3   10   28    0     121.156    120.277      0.879      0.010      0.575
 H2   N3 #8      H3    28   10   28    0     121.278    115.630      5.648      0.292      0.435
 S1   C1 #9      N1    16    3   10    0     123.937    123.150      0.787      0.014      1.005
 S1   C1 #9      N3    16    3   10    0     121.399    123.150     -1.751      0.068      1.005
 N1   C1 #9      N3    10    3   10    0     114.664    114.923     -0.259      0.002      1.612
 N2   C2 #10     C3     9    3   41    0     123.543    112.513     11.030      2.742      1.114
 N2   C2 #10     C4     9    3    3    1     116.121    115.704      0.417      0.004      1.050
 C3   C2 #10     C4    41    3    3    1     120.336    124.361     -4.025      0.288      0.790
 O1   C3 #11     O2    32   41   32    0     127.463    130.600     -3.137      0.260      1.181
 O1   C3 #11     C2    32   41    3    0     118.942    114.810      4.132      0.440      1.210
 O2   C3 #11     C2    32   41    3    0     113.595    114.810     -1.215      0.039      1.210
 O3   C4 #12     O4     6    3    7    0     122.580    124.425     -1.845      0.087      1.155
 O3   C4 #12     C2     6    3    3    1     115.303    103.030     12.273      2.823      0.935
 O4   C4 #12     C2     7    3    3    1     122.117    117.024      5.093      0.504      0.919

     TOTAL ANGLE STRAIN ENERGY =    10.7129


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   O3 #4      H4     3    6   24    0     110.883     -1.065     -0.010      0.006      0.215
 H4   O3 #4      C4    24    6    3    0     110.883     -1.065      0.025     -0.004      0.064
 N2   N1 #6      C1     9   10    3    0     120.977      4.534      0.025      0.086      0.300
 C1   N1 #6      N2     3   10    9    0     120.977      4.534     -0.002     -0.006      0.300
 N2   N1 #6      H1     9   10   28    0     118.175      3.674      0.025      0.069      0.300
 H1   N1 #6      N2    28   10    9    0     118.175      3.674      0.020      0.019      0.100
 C1   N1 #6      H1     3   10   28    0     120.782      0.505     -0.002      0.000      0.137
 H1   N1 #6      C1    28   10    3    0     120.782      0.505      0.020      0.002      0.066
 N1   N2 #7      C2    10    9    3    0     117.939      8.391      0.025      0.159      0.300
 C2   N2 #7      N1     3    9   10    0     117.939      8.391      0.024      0.150      0.300
 C1   N3 #8      H2     3   10   28    0     114.695     -5.582     -0.011      0.020      0.137
 H2   N3 #8      C1    28   10    3    0     114.695     -5.582      0.000      0.000      0.066
 C1   N3 #8      H3     3   10   28    0     121.156      0.879     -0.011     -0.003      0.137
 H3   N3 #8      C1    28   10    3    0     121.156      0.879     -0.009     -0.001      0.066
 H2   N3 #8      H3    28   10   28    0     121.278      5.648      0.000      0.000      0.081
 H3   N3 #8      H2    28   10   28    0     121.278      5.648     -0.009     -0.010      0.081
 S1   C1 #9      N1    16    3   10    0     123.937      0.787     -0.005     -0.005      0.500
 N1   C1 #9      S1    10    3   16    0     123.937      0.787     -0.002     -0.001      0.300
 S1   C1 #9      N3    16    3   10    0     121.399     -1.751     -0.005      0.011      0.500
 N3   C1 #9      S1    10    3   16    0     121.399     -1.751     -0.011      0.014      0.300
 N1   C1 #9      N3    10    3   10    0     114.664     -0.259     -0.002      0.001      1.050
 N3   C1 #9      N1    10    3   10    0     114.664     -0.259     -0.011      0.007      1.050
 N2   C2 #10     C3     9    3   41    0     123.543     11.030      0.024      0.198      0.300
 C3   C2 #10     N2    41    3    9    0     123.543     11.030      0.042      0.348      0.300
 N2   C2 #10     C4     9    3    3    1     116.121      0.417      0.024      0.007      0.300
 C4   C2 #10     N2     3    3    9    1     116.121      0.417      0.051      0.016      0.300
 C3   C2 #10     C4    41    3    3    1     120.336     -4.025      0.042     -0.127      0.300
 C4   C2 #10     C3     3    3   41    1     120.336     -4.025      0.051     -0.154      0.300
 O1   C3 #11     O2    32   41   32    0     127.463     -3.137      0.010     -0.050      0.652
 O2   C3 #11     O1    32   41   32    0     127.463     -3.137      0.014     -0.074      0.652
 O1   C3 #11     C2    32   41    3    0     118.942      4.132      0.010      0.030      0.300
 C2   C3 #11     O1     3   41   32    0     118.942      4.132      0.042      0.130      0.300
 O2   C3 #11     C2    32   41    3    0     113.595     -1.215      0.014     -0.013      0.300
 C2   C3 #11     O2     3   41   32    0     113.595     -1.215      0.042     -0.038      0.300
 O3   C4 #12     O4     6    3    7    0     122.580     -1.845     -0.010      0.023      0.494
 O4   C4 #12     O3     7    3    6    0     122.580     -1.845      0.000      0.001      0.578
 O3   C4 #12     C2     6    3    3    1     115.303     12.273     -0.010     -0.205      0.668
 C2   C4 #12     O3     3    3    6    1     115.303     12.273      0.051      0.103      0.066
 O4   C4 #12     C2     7    3    3    1     122.117      5.093      0.000     -0.005      0.866
 C2   C4 #12     O4     3    3    7    1     122.117      5.093      0.051     -0.061     -0.093

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6445


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   H1 #13         9 10  3 28         2.604      -0.003     -0.020
 N2   N1   H1   C1 #9          9 10 28  3        -2.532      -0.003     -0.020
 C1   N1   H1   N2 #7          3 10 28  9         2.598      -0.003     -0.020
 C1   N3   H2   H3 #15         3 10 28 28        16.138      -0.108     -0.019
 C1   N3   H3   H2 #14         3 10 28 28       -17.163      -0.123     -0.019
 H2   N3   H3   C1 #9         28 10 28  3        17.186      -0.123     -0.019
 S1   C1   N1   N3 #8         16  3 10 10        -0.142       0.000      0.130
 S1   C1   N3   N1 #6         16  3 10 10         0.138       0.000      0.130
 N1   C1   N3   S1 #1         10  3 10 16        -0.130       0.000      0.130
 N2   C2   C3   C4 #12         9  3 41  3         0.000       0.000      0.130
 N2   C2   C4   C3 #11         9  3  3 41         0.000       0.000      0.130
 C3   C2   C4   N2 #7         41  3  3  9         0.000       0.000      0.130
 O1   C3   O2   C2 #10        32 41 32  3         0.095       0.000      0.180
 O1   C3   C2   O2 #3         32 41  3 32        -0.087       0.000      0.180
 O2   C3   C2   O1 #2         32 41  3 32         0.083       0.000      0.180
 O3   C4   O4   C2 #10         6  3  7  3         0.000       0.000      0.127
 O3   C4   C2   O4 #5          6  3  3  7         0.000       0.000      0.127
 O4   C4   C2   O3 #4          7  3  3  6         0.000       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3627


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #9      N1 #6      N2       16   3  10   9     0    -177.148     0.015   0.000   6.000   0.000
 S1   C1 #9      N1 #6      H1       16   3  10  28     0      -0.179     0.000   0.000   6.000   0.000
 S1   C1 #9      N3 #8      H2       16   3  10  28     0     170.663     0.158   0.000   6.000   0.000
 S1   C1 #9      N3 #8      H3       16   3  10  28     0       9.617     0.167   0.000   6.000   0.000
 O1   C3 #11     C2 #10     N2       32  41   3   9     0      -1.906     0.002   0.000   1.800   0.000
 O1   C3 #11     C2 #10     C4       32  41   3   3     2     178.090     0.002   0.000   1.800   0.000
 O2   C3 #11     C2 #10     N2       32  41   3   9     0     178.188     0.002   0.000   1.800   0.000
 O2   C3 #11     C2 #10     C4       32  41   3   3     2      -1.815     0.002   0.000   1.800   0.000
 O3   C4 #12     C2 #10     N2        6   3   3   9     1    -177.806     0.001   0.000   0.600   0.000
 O3   C4 #12     C2 #10     C3        6   3   3  41     1       2.197     0.001   0.000   0.600   0.000
 O4   C4 #12     O3 #4      H4        7   3   6  24     0     179.049     0.002   1.662   6.152  -0.058
 O4   C4 #12     C2 #10     N2        7   3   3   9     1       2.185     0.001   0.000   0.600   0.000
 O4   C4 #12     C2 #10     C3        7   3   3  41     1    -177.812     0.001   0.000   0.600   0.000
 N1   N2 #7      C2 #10     C3       10   9   3  41     0      -0.044     0.000   0.000  16.000   0.000
 N1   N2 #7      C2 #10     C4       10   9   3   3     0     179.959     0.000   0.000  16.000   0.000
 N1   C1 #9      N3 #8      H2       10   3  10  28     0      -9.489     1.308   0.000   3.495   1.291
 N1   C1 #9      N3 #8      H3       10   3  10  28     0    -170.535     0.172   0.000   3.495   1.291
 N2   N1 #6      C1 #9      N3        9  10   3  10     0       3.009     0.017   0.000   6.000   0.000
 N3   C1 #9      N1 #6      H1       10   3  10  28     0     179.978     0.000   0.000   3.495   1.291
 C1   N1 #6      N2 #7      C2        3  10   9   3     0     178.607     0.004   0.000   6.000   0.000
 C2   N2 #7      N1 #6      H1        3   9  10  28     0       1.561     0.004   0.000   6.000   0.000
 C2   C4 #12     O3 #4      H4        3   3   6  24     2      -0.960     1.758   1.663   4.073   0.094

   TOTAL TORSION STRAIN ENERGY =     3.6158


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.152    23.173    40.459   -17.287   -10.636     3.616

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       4.440   -0.101    0.068   -0.169   25.296  4.287  0.106 
 O3 #4      O1 #2       4.156   -0.047    0.011   -0.058   46.191  3.590  0.076 
 O3 #4      O2 #3       2.415    4.059    6.019   -1.960   78.805  3.590  0.076 
 O4 #5      O2 #3       4.038   -0.052    0.015   -0.066   41.671  3.559  0.076 
 N1 #6      O1 #2       2.510    4.231    6.207   -1.976   42.968  3.767  0.072 
 N1 #6      O2 #3       4.058   -0.061    0.027   -0.089   26.774  3.767  0.072 
 N1 #6      O4 #5       4.144   -0.052    0.017   -0.069   16.610  3.717  0.070 
 N2 #7      S1 #1       3.939   -0.050    0.370   -0.420   12.147  4.330  0.114 
 N2 #7      O1 #2       2.865    0.759    1.541   -0.782   39.370  3.709  0.073 
 N2 #7      O2 #3       3.570   -0.069    0.119   -0.188   31.706  3.709  0.073 
 N2 #7      O3 #4       3.604   -0.072    0.095   -0.167   22.682  3.682  0.073 
 N2 #7      O4 #5       2.772    0.963    1.823   -0.860   25.758  3.655  0.072 
 N3 #8      N2 #7       2.642    3.066    4.676   -1.610   37.898  3.841  0.072 
 C1 #9      O1 #2       3.746   -0.068    0.088   -0.156  -39.366  3.823  0.068 
 C2 #10     S1 #1       4.975   -0.082    0.023   -0.105   -7.608  4.387  0.120 
 C2 #10     N3 #8       3.955   -0.070    0.066   -0.135  -20.098  3.938  0.070 
 C2 #10     C1 #9       3.562   -0.008    0.273   -0.281   10.447  3.984  0.068 
 C3 #11     S1 #1       5.218   -0.064    0.012   -0.077  -22.685  4.387  0.120 
 C3 #11     O3 #4       2.887    0.879    1.675   -0.796  -52.206  3.799  0.067 
 C3 #11     O4 #5       3.778   -0.066    0.065   -0.131  -35.117  3.776  0.066 
 C3 #11     N1 #6       2.799    2.081    3.346   -1.265  -30.462  3.938  0.070 
 C3 #11     C1 #9       4.164   -0.063    0.038   -0.102   37.314  3.984  0.068 
 C4 #12     O1 #2       3.803   -0.068    0.073   -0.141  -41.885  3.823  0.068 
 C4 #12     O2 #3       2.817    1.332    2.317   -0.985  -56.293  3.823  0.068 
 C4 #12     N1 #6       3.698   -0.056    0.154   -0.210  -17.607  3.938  0.070 
 H1 #13     S1 #1       2.866   -0.028    0.034   -0.062  -12.010  2.912  0.028 
 H1 #13     O1 #2       1.667    1.059    1.559   -0.501  -64.390  2.494  0.019 
 H1 #13     C2 #10      2.489    0.471    0.877   -0.406   10.997  3.299  0.033 
 H1 #13     C3 #11      2.362    0.900    1.468   -0.567   48.240  3.299  0.033 
 H2 #14     N1 #6       2.381   -0.009    0.052   -0.062  -13.947  2.602  0.017 
 H2 #14     N2 #7       2.157    0.036    0.144   -0.108  -28.509  2.561  0.018 
 H2 #14     C2 #10      3.422   -0.031    0.020   -0.052   10.722  3.299  0.033 
 H3 #15     S1 #1       2.806   -0.026    0.044   -0.071  -12.262  2.912  0.028 
 H4 #16     O2 #3       1.494    2.797    3.799   -1.002  -96.808  2.494  0.019 
 H4 #16     C2 #10      2.405    0.729    1.235   -0.506   15.370  3.299  0.033 
 H4 #16     C3 #11      2.276    1.348    2.066   -0.718   67.585  3.299  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEGWEG

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
  SUBRING           2 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 I1 #1        14    CL1 #2       12    CL2 #3       12    C1 #4        20
 C2 #5        20    C3 #6        20    C4 #7        20    C5 #8         1
 H1 #9         5    H2 #10        5    H3 #11        5    C4B #12      20
 H1B #13       5    CL2B #14     12    H2B #15       5    H3B #16       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 I1 #1       I      CL1 #2      CL     CL2 #3      CL     C1 #4       CR4R
 C2 #5       CR4R   C3 #6       CR4R   C4 #7       CR4R   C5 #8       CR  
 H1 #9       HC     H2 #10      HC     H3 #11      HC     C4B #12     CR4R
 H1B #13     HC     CL2B #14    CL     H2B #15     HC     H3B #16     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 I1 #1     -0.189    CL1 #2    -0.290    CL2 #3    -0.290    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.189    C4 #7      0.000    C5 #8      0.870
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    C4B #12    0.000
 H1B #13    0.000    CL2B #14  -0.290    H2B #15    0.000    H3B #16    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 I1 #1      0.000    CL1 #2     0.000    CL2 #3     0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    C4B #12    0.000
 H1B #13    0.000    CL2B #14   0.000    H2B #15    0.000    H3B #16    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     37.46823
 
 Bond Stretching          8.12005
 Angle Bending           38.61628
 Out-of-Plane Bending     0.00000
 Stretch-Bend           -16.66576
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           1.81185
     Total Torsion        1.81185
 Nonbonded
     vdW Repulsion       23.46050
     vdW Attraction     -16.00658
     Net vdW              7.45392
 Electrostatic           -1.86811
 
     RMS gradient =  2.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 I1 #1      C3 #6         14   20     0      2.103    2.332   -0.229     5.262     0.884
 CL1 #2     C5 #8         12    1     0      1.781    1.773    0.008     0.012     2.974
 CL2 #3     C5 #8         12    1     0      1.781    1.773    0.008     0.012     2.974
 C1 #4      C2 #5         20   20     0      1.581    1.526    0.055     0.704     3.663
 C1 #4      C4 #7         20   20     0      1.581    1.526    0.055     0.704     3.663
 C1 #4      C5 #8         20    1     0      1.487    1.504   -0.017     0.104     4.650
 C1 #4      C4B #12       20   20     0      1.581    1.526    0.055     0.704     3.663
 C2 #5      C3 #6         20   20     0      1.554    1.526    0.028     0.197     3.663
 C2 #5      H1 #9         20    5     0      1.096    1.093    0.003     0.003     4.852
 C2 #5      H1B #13       20    5     0      1.096    1.093    0.003     0.003     4.852
 C3 #6      C4 #7         20   20     0      1.554    1.526    0.028     0.197     3.663
 C3 #6      C4B #12       20   20     0      1.554    1.526    0.028     0.197     3.663
 C4 #7      H2 #10        20    5     0      1.096    1.093    0.003     0.003     4.852
 C4 #7      H3 #11        20    5     0      1.096    1.093    0.003     0.003     4.852
 C5 #8      CL2B #14       1   12     0      1.781    1.773    0.008     0.012     2.974
 C4B #12    H2B #15       20    5     0      1.096    1.093    0.003     0.003     4.852
 C4B #12    H3B #16       20    5     0      1.096    1.093    0.003     0.003     4.852

      TOTAL BOND STRAIN ENERGY =     8.1200


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      C4    20   20   20    4      83.886     90.294     -6.408      1.081      1.149
 C2   C1 #4      C5    20   20    1    0     129.484    113.313     16.171      2.553      0.502
 C2   C1 #4      C4B   20   20   20    4      83.886     90.294     -6.408      1.081      1.149
 C4   C1 #4      C5    20   20    1    0     129.485    113.313     16.172      2.553      0.502
 C4   C1 #4      C4B   20   20   20    4      83.887     90.294     -6.407      1.080      1.149
 C5   C1 #4      C4B    1   20   20    0     129.485    113.313     16.172      2.553      0.502
 C1   C2 #5      C3    20   20   20    4      77.771     90.294    -12.523      4.296      1.149
 C1   C2 #5      H1    20   20    5    0     116.828    113.940      2.888      0.101      0.564
 C1   C2 #5      H1B   20   20    5    0     116.828    113.940      2.888      0.101      0.564
 C3   C2 #5      H1    20   20    5    0     117.081    113.940      3.141      0.119      0.564
 C3   C2 #5      H1B   20   20    5    0     117.081    113.940      3.141      0.119      0.564
 H1   C2 #5      H1B    5   20    5    0     108.771    109.107     -0.336      0.001      0.439
 I1   C3 #6      C2    14   20   20    0     128.286    112.888     15.398      3.883      0.837
 I1   C3 #6      C4    14   20   20    0     128.287    112.888     15.399      3.883      0.837
 I1   C3 #6      C4B   14   20   20    0     128.287    112.888     15.399      3.883      0.837
 C2   C3 #6      C4    20   20   20    4      85.650     90.294     -4.644      0.561      1.149
 C2   C3 #6      C4B   20   20   20    4      85.650     90.294     -4.644      0.561      1.149
 C4   C3 #6      C4B   20   20   20    4      85.651     90.294     -4.643      0.561      1.149
 C1   C4 #7      C3    20   20   20    4      77.771     90.294    -12.523      4.295      1.149
 C1   C4 #7      H2    20   20    5    0     116.828    113.940      2.888      0.101      0.564
 C1   C4 #7      H3    20   20    5    0     116.827    113.940      2.887      0.101      0.564
 C3   C4 #7      H2    20   20    5    0     117.081    113.940      3.141      0.119      0.564
 C3   C4 #7      H3    20   20    5    0     117.081    113.940      3.141      0.119      0.564
 H2   C4 #7      H3     5   20    5    0     108.771    109.107     -0.336      0.001      0.439
 CL1  C5 #8      CL2   12    1   12    0     109.283    110.422     -1.139      0.031      1.096
 CL1  C5 #8      C1    12    1   20    0     109.658    108.605      1.053      0.026      1.081
 CL1  C5 #8      CL2B  12    1   12    0     109.283    110.422     -1.139      0.031      1.096
 CL2  C5 #8      C1    12    1   20    0     109.659    108.605      1.054      0.026      1.081
 CL2  C5 #8      CL2B  12    1   12    0     109.283    110.422     -1.139      0.031      1.096
 C1   C5 #8      CL2B  20    1   12    0     109.659    108.605      1.054      0.026      1.081
 C1   C4B #12    C3    20   20   20    4      77.771     90.294    -12.523      4.295      1.149
 C1   C4B #12    H2B   20   20    5    0     116.828    113.940      2.888      0.101      0.564
 C1   C4B #12    H3B   20   20    5    0     116.827    113.940      2.887      0.101      0.564
 C3   C4B #12    H2B   20   20    5    0     117.081    113.940      3.141      0.119      0.564
 C3   C4B #12    H3B   20   20    5    0     117.081    113.940      3.141      0.119      0.564
 H2B  C4B #12    H3B    5   20    5    0     108.771    109.107     -0.336      0.001      0.439

     TOTAL ANGLE STRAIN ENERGY =    38.6163


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      C4    20   20   20    4      83.886     -6.408      0.055     -0.248      0.283
 C4   C1 #4      C2    20   20   20    4      83.886     -6.408      0.055     -0.248      0.283
 C2   C1 #4      C5    20   20    1    0     129.484     16.171      0.055      0.009      0.004
 C5   C1 #4      C2     1   20   20    0     129.484     16.171     -0.017     -0.126      0.179
 C2   C1 #4      C4B   20   20   20    4      83.886     -6.408      0.055     -0.248      0.283
 C4B  C1 #4      C2    20   20   20    4      83.886     -6.408      0.055     -0.248      0.283
 C4   C1 #4      C5    20   20    1    0     129.485     16.172      0.055      0.009      0.004
 C5   C1 #4      C4     1   20   20    0     129.485     16.172     -0.017     -0.126      0.179
 C4   C1 #4      C4B   20   20   20    4      83.887     -6.407      0.055     -0.248      0.283
 C4B  C1 #4      C4    20   20   20    4      83.887     -6.407      0.055     -0.248      0.283
 C5   C1 #4      C4B    1   20   20    0     129.485     16.172     -0.017     -0.126      0.179
 C4B  C1 #4      C5    20   20    1    0     129.485     16.172      0.055      0.009      0.004
 C1   C2 #5      C3    20   20   20    4      77.771    -12.523      0.055     -0.485      0.283
 C3   C2 #5      C1    20   20   20    4      77.771    -12.523      0.028     -0.250      0.283
 C1   C2 #5      H1    20   20    5    0     116.828      2.888      0.055      0.031      0.079
 H1   C2 #5      C1     5   20   20    0     116.828      2.888      0.003      0.002      0.101
 C1   C2 #5      H1B   20   20    5    0     116.828      2.888      0.055      0.031      0.079
 H1B  C2 #5      C1     5   20   20    0     116.828      2.888      0.003      0.002      0.101
 C3   C2 #5      H1    20   20    5    0     117.081      3.141      0.028      0.018      0.079
 H1   C2 #5      C3     5   20   20    0     117.081      3.141      0.003      0.002      0.101
 C3   C2 #5      H1B   20   20    5    0     117.081      3.141      0.028      0.018      0.079
 H1B  C2 #5      C3     5   20   20    0     117.081      3.141      0.003      0.002      0.101
 H1   C2 #5      H1B    5   20    5    0     108.771     -0.336      0.003      0.000      0.182
 H1B  C2 #5      H1     5   20    5    0     108.771     -0.336      0.003      0.000      0.182
 I1   C3 #6      C2    14   20   20    0     128.286     15.398     -0.229     -4.426      0.500
 C2   C3 #6      I1    20   20   14    0     128.286     15.398      0.028      0.326      0.300
 I1   C3 #6      C4    14   20   20    0     128.287     15.399     -0.229     -4.426      0.500
 C4   C3 #6      I1    20   20   14    0     128.287     15.399      0.028      0.326      0.300
 I1   C3 #6      C4B   14   20   20    0     128.287     15.399     -0.229     -4.426      0.500
 C4B  C3 #6      I1    20   20   14    0     128.287     15.399      0.028      0.326      0.300
 C2   C3 #6      C4    20   20   20    4      85.650     -4.644      0.028     -0.093      0.283
 C4   C3 #6      C2    20   20   20    4      85.650     -4.644      0.028     -0.093      0.283
 C2   C3 #6      C4B   20   20   20    4      85.650     -4.644      0.028     -0.093      0.283
 C4B  C3 #6      C2    20   20   20    4      85.650     -4.644      0.028     -0.093      0.283
 C4   C3 #6      C4B   20   20   20    4      85.651     -4.643      0.028     -0.093      0.283
 C4B  C3 #6      C4    20   20   20    4      85.651     -4.643      0.028     -0.093      0.283
 C1   C4 #7      C3    20   20   20    4      77.771    -12.523      0.055     -0.485      0.283
 C3   C4 #7      C1    20   20   20    4      77.771    -12.523      0.028     -0.250      0.283
 C1   C4 #7      H2    20   20    5    0     116.828      2.888      0.055      0.031      0.079
 H2   C4 #7      C1     5   20   20    0     116.828      2.888      0.003      0.002      0.101
 C1   C4 #7      H3    20   20    5    0     116.827      2.887      0.055      0.031      0.079
 H3   C4 #7      C1     5   20   20    0     116.827      2.887      0.003      0.002      0.101
 C3   C4 #7      H2    20   20    5    0     117.081      3.141      0.028      0.018      0.079
 H2   C4 #7      C3     5   20   20    0     117.081      3.141      0.003      0.002      0.101
 C3   C4 #7      H3    20   20    5    0     117.081      3.141      0.028      0.018      0.079
 H3   C4 #7      C3     5   20   20    0     117.081      3.141      0.003      0.002      0.101
 H2   C4 #7      H3     5   20    5    0     108.771     -0.336      0.003      0.000      0.182
 H3   C4 #7      H2     5   20    5    0     108.771     -0.336      0.003      0.000      0.182
 CL1  C5 #8      CL2   12    1   12    0     109.283     -1.139      0.008     -0.011      0.508
 CL2  C5 #8      CL1   12    1   12    0     109.283     -1.139      0.008     -0.011      0.508
 CL1  C5 #8      C1    12    1   20    0     109.658      1.053      0.008      0.010      0.500
 C1   C5 #8      CL1   20    1   12    0     109.658      1.053     -0.017     -0.014      0.300
 CL1  C5 #8      CL2B  12    1   12    0     109.283     -1.139      0.008     -0.011      0.508
 CL2B C5 #8      CL1   12    1   12    0     109.283     -1.139      0.008     -0.011      0.508
 CL2  C5 #8      C1    12    1   20    0     109.659      1.054      0.008      0.010      0.500
 C1   C5 #8      CL2   20    1   12    0     109.659      1.054     -0.017     -0.014      0.300
 CL2  C5 #8      CL2B  12    1   12    0     109.283     -1.139      0.008     -0.011      0.508
 CL2B C5 #8      CL2   12    1   12    0     109.283     -1.139      0.008     -0.011      0.508
 C1   C5 #8      CL2B  20    1   12    0     109.659      1.054     -0.017     -0.014      0.300
 CL2B C5 #8      C1    12    1   20    0     109.659      1.054      0.008      0.010      0.500
 C1   C4B #12    C3    20   20   20    4      77.771    -12.523      0.055     -0.485      0.283
 C3   C4B #12    C1    20   20   20    4      77.771    -12.523      0.028     -0.250      0.283
 C1   C4B #12    H2B   20   20    5    0     116.828      2.888      0.055      0.031      0.079
 H2B  C4B #12    C1     5   20   20    0     116.828      2.888      0.003      0.002      0.101
 C1   C4B #12    H3B   20   20    5    0     116.827      2.887      0.055      0.031      0.079
 H3B  C4B #12    C1     5   20   20    0     116.827      2.887      0.003      0.002      0.101
 C3   C4B #12    H2B   20   20    5    0     117.081      3.141      0.028      0.018      0.079
 H2B  C4B #12    C3     5   20   20    0     117.081      3.141      0.003      0.002      0.101
 C3   C4B #12    H3B   20   20    5    0     117.081      3.141      0.028      0.018      0.079
 H3B  C4B #12    C3     5   20   20    0     117.081      3.141      0.003      0.002      0.101
 H2B  C4B #12    H3B    5   20    5    0     108.771     -0.336      0.003      0.000      0.182
 H3B  C4B #12    H2B    5   20    5    0     108.771     -0.336      0.003      0.000      0.182

     TOTAL STRETCH-BEND STRAIN ENERGY =   -16.6658


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 I1   C3 #6      C2 #5      C1       14  20  20  20     0    -180.000     0.000   0.000   0.000   0.200
 I1   C3 #6      C2 #5      H1       14  20  20   5     0     -65.931     0.005   0.000   0.000   0.200
 I1   C3 #6      C2 #5      H1B      14  20  20   5     0      65.931     0.005   0.000   0.000   0.200
 I1   C3 #6      C4 #7      C1       14  20  20  20     0     180.000     0.000   0.000   0.000   0.200
 I1   C3 #6      C4 #7      H2       14  20  20   5     0      65.931     0.005   0.000   0.000   0.200
 I1   C3 #6      C4 #7      H3       14  20  20   5     0     -65.931     0.005   0.000   0.000   0.200
 I1   C3 #6      C4B #12    C1       14  20  20  20     0    -180.000     0.000   0.000   0.000   0.200
 I1   C3 #6      C4B #12    H2B      14  20  20   5     0     -65.931     0.005   0.000   0.000   0.200
 I1   C3 #6      C4B #12    H3B      14  20  20   5     0      65.931     0.005   0.000   0.000   0.200
 CL1  C5 #8      C1 #4      C2       12   1  20  20     0     180.000     0.000   0.000   0.000   0.350
 CL1  C5 #8      C1 #4      C4       12   1  20  20     0     -60.000     0.000   0.000   0.000   0.350
 CL1  C5 #8      C1 #4      C4B      12   1  20  20     0      60.000     0.000   0.000   0.000   0.350
 CL2  C5 #8      C1 #4      C2       12   1  20  20     0     -60.000     0.000   0.000   0.000   0.350
 CL2  C5 #8      C1 #4      C4       12   1  20  20     0      60.000     0.000   0.000   0.000   0.350
 CL2  C5 #8      C1 #4      C4B      12   1  20  20     0    -180.000     0.000   0.000   0.000   0.350
 C1   C2 #5      C3 #6      C4       20  20  20  20     4     -42.979     0.000   0.000   0.000   0.000
 C1   C2 #5      C3 #6      C4B      20  20  20  20     4      42.979     0.000   0.000   0.000   0.000
 C1   C4 #7      C3 #6      C2       20  20  20  20     4      42.979     0.000   0.000   0.000   0.000
 C1   C4 #7      C3 #6      C4B      20  20  20  20     4     -42.978     0.000   0.000   0.000   0.000
 C1   C4B #12    C3 #6      C2       20  20  20  20     4     -42.979     0.000   0.000   0.000   0.000
 C1   C4B #12    C3 #6      C4       20  20  20  20     4      42.978     0.000   0.000   0.000   0.000
 C2   C1 #4      C4 #7      C3       20  20  20  20     4     -42.239     0.000   0.000   0.000   0.000
 C2   C1 #4      C4 #7      H2       20  20  20   5     0      72.117    -0.007  -0.057   0.000   0.307
 C2   C1 #4      C4 #7      H3       20  20  20   5     0    -156.594     0.099  -0.057   0.000   0.307
 C2   C1 #4      C5 #8      CL2B     20  20   1  12     0      60.000     0.000   0.000   0.000   0.350
 C2   C1 #4      C4B #12    C3       20  20  20  20     4      42.239     0.000   0.000   0.000   0.000
 C2   C1 #4      C4B #12    H2B      20  20  20   5     0     -72.117    -0.007  -0.057   0.000   0.307
 C2   C1 #4      C4B #12    H3B      20  20  20   5     0     156.594     0.099  -0.057   0.000   0.307
 C2   C3 #6      C4 #7      H2       20  20  20   5     0     -71.090    -0.013  -0.057   0.000   0.307
 C2   C3 #6      C4 #7      H3       20  20  20   5     0     157.047     0.096  -0.057   0.000   0.307
 C2   C3 #6      C4B #12    H2B      20  20  20   5     0      71.090    -0.013  -0.057   0.000   0.307
 C2   C3 #6      C4B #12    H3B      20  20  20   5     0    -157.047     0.096  -0.057   0.000   0.307
 C3   C2 #5      C1 #4      C4       20  20  20  20     4      42.238     0.000   0.000   0.000   0.000
 C3   C2 #5      C1 #4      C5       20  20  20   1     0     180.000     0.000  -0.063  -0.064   0.140
 C3   C2 #5      C1 #4      C4B      20  20  20  20     4     -42.238     0.000   0.000   0.000   0.000
 C3   C4 #7      C1 #4      C5       20  20  20   1     0    -180.000     0.000  -0.063  -0.064   0.140
 C3   C4 #7      C1 #4      C4B      20  20  20  20     4      42.238     0.000   0.000   0.000   0.000
 C3   C4B #12    C1 #4      C4       20  20  20  20     4     -42.238     0.000   0.000   0.000   0.000
 C3   C4B #12    C1 #4      C5       20  20  20   1     0     180.000     0.000  -0.063  -0.064   0.140
 C4   C1 #4      C2 #5      H1       20  20  20   5     0     -72.116    -0.007  -0.057   0.000   0.307
 C4   C1 #4      C2 #5      H1B      20  20  20   5     0     156.593     0.099  -0.057   0.000   0.307
 C4   C1 #4      C5 #8      CL2B     20  20   1  12     0     180.000     0.000   0.000   0.000   0.350
 C4   C1 #4      C4B #12    H2B      20  20  20   5     0    -156.593     0.099  -0.057   0.000   0.307
 C4   C1 #4      C4B #12    H3B      20  20  20   5     0      72.117    -0.007  -0.057   0.000   0.307
 C4   C3 #6      C2 #5      H1       20  20  20   5     0      71.090    -0.013  -0.057   0.000   0.307
 C4   C3 #6      C2 #5      H1B      20  20  20   5     0    -157.048     0.096  -0.057   0.000   0.307
 C4   C3 #6      C4B #12    H2B      20  20  20   5     0     157.047     0.096  -0.057   0.000   0.307
 C4   C3 #6      C4B #12    H3B      20  20  20   5     0     -71.090    -0.013  -0.057   0.000   0.307
 C5   C1 #4      C2 #5      H1        1  20  20   5     0      65.645     0.122   0.067   0.081   0.347
 C5   C1 #4      C2 #5      H1B       1  20  20   5     0     -65.645     0.122   0.067   0.081   0.347
 C5   C1 #4      C4 #7      H2        1  20  20   5     0     -65.644     0.122   0.067   0.081   0.347
 C5   C1 #4      C4 #7      H3        1  20  20   5     0      65.645     0.122   0.067   0.081   0.347
 C5   C1 #4      C4B #12    H2B       1  20  20   5     0      65.644     0.122   0.067   0.081   0.347
 C5   C1 #4      C4B #12    H3B       1  20  20   5     0     -65.645     0.122   0.067   0.081   0.347
 H1   C2 #5      C1 #4      C4B       5  20  20  20     0    -156.593     0.099  -0.057   0.000   0.307
 H1   C2 #5      C3 #6      C4B       5  20  20  20     0     157.048     0.096  -0.057   0.000   0.307
 H2   C4 #7      C1 #4      C4B       5  20  20  20     0     156.593     0.099  -0.057   0.000   0.307
 H2   C4 #7      C3 #6      C4B       5  20  20  20     0    -157.047     0.096  -0.057   0.000   0.307
 H3   C4 #7      C1 #4      C4B       5  20  20  20     0     -72.117    -0.007  -0.057   0.000   0.307
 H3   C4 #7      C3 #6      C4B       5  20  20  20     0      71.090    -0.013  -0.057   0.000   0.307
 C4B  C1 #4      C2 #5      H1B      20  20  20   5     0      72.116    -0.007  -0.057   0.000   0.307
 C4B  C1 #4      C5 #8      CL2B     20  20   1  12     0     -60.000     0.000   0.000   0.000   0.350
 C4B  C3 #6      C2 #5      H1B      20  20  20   5     0     -71.090    -0.013  -0.057   0.000   0.307

   TOTAL TORSION STRAIN ENERGY =     1.8118


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     5.586     7.454    23.461   -16.007    -1.868     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      I1 #1       4.071   -0.108    0.452   -0.560    0.000  4.407  0.167 
 C2 #5      CL1 #2      4.236   -0.124    0.068   -0.192    0.000  4.017  0.136 
 C2 #5      CL2 #3      3.436    0.173    0.924   -0.751    0.000  4.017  0.136 
 C3 #6      CL1 #2      4.387   -0.109    0.043   -0.153   -4.102  4.017  0.136 
 C3 #6      CL2 #3      4.387   -0.109    0.043   -0.153   -4.102  4.017  0.136 
 C4 #7      CL1 #2      3.436    0.173    0.924   -0.751    0.000  4.017  0.136 
 C4 #7      CL2 #3      3.436    0.173    0.924   -0.751    0.000  4.017  0.136 
 C5 #8      C3 #6       3.455    0.024    0.343   -0.318   11.685  3.938  0.068 
 H1 #9      I1 #1       3.691    0.016    0.262   -0.246    0.000  4.198  0.053 
 H1 #9      CL2 #3      3.306   -0.001    0.223   -0.224    0.000  3.713  0.053 
 H1 #9      C4 #7       2.473    1.206    1.837   -0.631    0.000  3.599  0.028 
 H1 #9      C5 #8       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H2 #10     I1 #1       3.691    0.016    0.262   -0.246    0.000  4.198  0.053 
 H2 #10     CL1 #2      4.013   -0.044    0.019   -0.063    0.000  3.713  0.053 
 H2 #10     CL2 #3      3.306   -0.001    0.223   -0.224    0.000  3.713  0.053 
 H2 #10     C2 #5       2.473    1.206    1.837   -0.631    0.000  3.599  0.028 
 H2 #10     C5 #8       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H2 #10     H1 #9       2.327    0.180    0.390   -0.210    0.000  2.970  0.022 
 H3 #11     I1 #1       3.691    0.016    0.262   -0.246    0.000  4.198  0.053 
 H3 #11     CL1 #2      3.306   -0.001    0.223   -0.224    0.000  3.713  0.053 
 H3 #11     CL2 #3      4.013   -0.044    0.019   -0.063    0.000  3.713  0.053 
 H3 #11     C2 #5       3.144    0.014    0.149   -0.135    0.000  3.599  0.028 
 H3 #11     C5 #8       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 C4B #12    CL1 #2      3.436    0.173    0.924   -0.751    0.000  4.017  0.136 
 C4B #12    CL2 #3      4.236   -0.124    0.068   -0.192    0.000  4.017  0.136 
 C4B #12    H1 #9       3.144    0.014    0.149   -0.135    0.000  3.599  0.028 
 C4B #12    H2 #10      3.144    0.014    0.149   -0.135    0.000  3.599  0.028 
 C4B #12    H3 #11      2.473    1.206    1.837   -0.631    0.000  3.599  0.028 
 H1B #13    I1 #1       3.691    0.016    0.262   -0.246    0.000  4.198  0.053 
 H1B #13    CL2 #3      4.013   -0.044    0.019   -0.063    0.000  3.713  0.053 
 H1B #13    C4 #7       3.144    0.014    0.149   -0.135    0.000  3.599  0.028 
 H1B #13    C5 #8       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H1B #13    C4B #12     2.473    1.206    1.837   -0.631    0.000  3.599  0.028 
 CL2B #14   C2 #5       3.436    0.173    0.924   -0.751    0.000  4.017  0.136 
 CL2B #14   C3 #6       4.387   -0.109    0.043   -0.153   -4.102  4.017  0.136 
 CL2B #14   C4 #7       4.236   -0.124    0.068   -0.192    0.000  4.017  0.136 
 CL2B #14   H1 #9       4.013   -0.044    0.019   -0.063    0.000  3.713  0.053 
 CL2B #14   C4B #12     3.436    0.173    0.924   -0.751    0.000  4.017  0.136 
 CL2B #14   H1B #13     3.306   -0.001    0.223   -0.224    0.000  3.713  0.053 
 H2B #15    I1 #1       3.691    0.016    0.262   -0.246    0.000  4.198  0.053 
 H2B #15    CL1 #2      4.013   -0.044    0.019   -0.063    0.000  3.713  0.053 
 H2B #15    C2 #5       2.473    1.206    1.837   -0.631    0.000  3.599  0.028 
 H2B #15    C4 #7       3.144    0.014    0.149   -0.135    0.000  3.599  0.028 
 H2B #15    C5 #8       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H2B #15    H1B #13     2.327    0.180    0.390   -0.210    0.000  2.970  0.022 
 H2B #15    CL2B #14    3.306   -0.001    0.223   -0.224    0.000  3.713  0.053 
 H3B #16    I1 #1       3.691    0.016    0.262   -0.246    0.000  4.198  0.053 
 H3B #16    CL1 #2      3.306   -0.001    0.223   -0.224    0.000  3.713  0.053 
 H3B #16    C2 #5       3.144    0.014    0.149   -0.135    0.000  3.599  0.028 
 H3B #16    C4 #7       2.473    1.206    1.837   -0.631    0.000  3.599  0.028 
 H3B #16    C5 #8       3.236   -0.007    0.106   -0.112    0.000  3.599  0.028 
 H3B #16    H3 #11      2.327    0.180    0.390   -0.210    0.000  2.970  0.022 
 H3B #16    CL2B #14    4.013   -0.044    0.019   -0.063    0.000  3.713  0.053 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEHBEM

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2        32    N1 #3        68    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13       1    C11 #14       1    H3 #15       29    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5    H12 #24       5
 H13 #25       5    H14 #26       5    H15 #27       5    H16 #28       5
 H17 #29       5    H18 #30       5    H19 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   O2 #2       OXN    N1 #3       N3OX   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     CR     C11 #14     CR     H3 #15      HOCC   H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC     H12 #24     HC  
 H13 #25     HC     H14 #26     HC     H15 #27     HC     H16 #28     HC  
 H17 #29     HC     H18 #30     HC     H19 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.532    O2 #2     -0.750    N1 #3     -0.018    C1 #4      0.083
 C2 #5     -0.143    C3 #6     -0.150    C4 #7     -0.143    C5 #8     -0.150
 C6 #9     -0.143    C7 #10     0.399    C8 #11     0.256    C9 #12     0.256
 C10 #13    0.143    C11 #14    0.143    H3 #15     0.450    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H14 #26    0.000    H15 #27    0.000    H16 #28    0.000
 H17 #29    0.000    H18 #30    0.000    H19 #31    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H14 #26    0.000    H15 #27    0.000    H16 #28    0.000
 H17 #29    0.000    H18 #30    0.000    H19 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.74491
 
 Bond Stretching          3.70304
 Angle Bending            4.66845
 Out-of-Plane Bending     0.03297
 Stretch-Bend             0.91827
 Bond Torsion
     Rotatable Bonds      2.84968
     Ring Bonds           0.11390
     Total Torsion        2.96359
 Nonbonded
     vdW Repulsion       71.60664
     vdW Attraction     -35.62378
     Net vdW             35.98286
 Electrostatic          -19.52427
 
     RMS gradient =  9.33E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #4          6   37     0      1.369    1.376   -0.007     0.023     5.614
 O1 #1      H3 #15         6   29     0      0.995    0.973    0.022     0.264     7.839
 O2 #2      N1 #3         32   68     0      1.377    1.348    0.029     0.255     4.398
 N1 #3      C7 #10        68    1     0      1.525    1.479    0.046     0.597     4.217
 N1 #3      C8 #11        68    1     0      1.506    1.479    0.027     0.215     4.217
 N1 #3      C9 #12        68    1     0      1.506    1.479    0.027     0.213     4.217
 C1 #4      C2 #5         37   37     0      1.401    1.374    0.027     0.285     5.573
 C1 #4      C6 #9         37   37     0      1.401    1.374    0.027     0.277     5.573
 C2 #5      C3 #6         37   37     0      1.407    1.374    0.033     0.401     5.573
 C2 #5      C7 #10        37    1     0      1.510    1.486    0.024     0.189     4.957
 C3 #6      C4 #7         37   37     0      1.401    1.374    0.027     0.271     5.573
 C3 #6      H4 #16        37    5     0      1.088    1.084    0.004     0.008     5.306
 C4 #7      C5 #8         37   37     0      1.399    1.374    0.025     0.242     5.573
 C4 #7      C10 #13       37    1     0      1.500    1.486    0.014     0.072     4.957
 C5 #8      C6 #9         37   37     0      1.401    1.374    0.027     0.275     5.573
 C5 #8      H5 #17        37    5     0      1.088    1.084    0.004     0.007     5.306
 C6 #9      C11 #14       37    1     0      1.502    1.486    0.016     0.090     4.957
 C7 #10     H6 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #10     H7 #19         1    5     0      1.097    1.093    0.004     0.006     4.766
 C8 #11     H8 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #11     H9 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #11     H10 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #12     H11 #23        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C9 #12     H12 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #12     H13 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #13    H14 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H15 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #13    H16 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #14    H17 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #14    H18 #30        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #14    H19 #31        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.7030


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H3    37    6   29    0     108.857    105.409      3.448      0.185      0.726
 O2   N1 #3      C7    32   68    1    0     111.316    110.757      0.559      0.007      0.958
 O2   N1 #3      C8    32   68    1    0     107.853    110.757     -2.904      0.181      0.958
 O2   N1 #3      C9    32   68    1    0     109.580    110.757     -1.177      0.029      0.958
 C7   N1 #3      C8     1   68    1    0     108.567    108.238      0.329      0.003      1.159
 C7   N1 #3      C9     1   68    1    0     110.648    108.238      2.410      0.145      1.159
 C8   N1 #3      C9     1   68    1    0     108.795    108.238      0.557      0.008      1.159
 O1   C1 #4      C2     6   37   37    0     121.328    116.495      4.833      0.479      0.968
 O1   C1 #4      C6     6   37   37    0     117.251    116.495      0.756      0.012      0.968
 C2   C1 #4      C6    37   37   37    0     121.419    119.977      1.442      0.030      0.669
 C1   C2 #5      C3    37   37   37    0     118.340    119.977     -1.637      0.040      0.669
 C1   C2 #5      C7    37   37    1    0     122.459    120.419      2.040      0.072      0.803
 C3   C2 #5      C7    37   37    1    0     119.156    120.419     -1.263      0.028      0.803
 C2   C3 #6      C4    37   37   37    0     121.209    119.977      1.232      0.022      0.669
 C2   C3 #6      H4    37   37    5    0     119.952    120.571     -0.619      0.005      0.563
 C4   C3 #6      H4    37   37    5    0     118.837    120.571     -1.734      0.038      0.563
 C3   C4 #7      C5    37   37   37    0     119.140    119.977     -0.837      0.010      0.669
 C3   C4 #7      C10   37   37    1    0     120.514    120.419      0.095      0.000      0.803
 C5   C4 #7      C10   37   37    1    0     120.270    120.419     -0.149      0.000      0.803
 C4   C5 #8      C6    37   37   37    0     120.852    119.977      0.875      0.011      0.669
 C4   C5 #8      H5    37   37    5    0     119.614    120.571     -0.957      0.011      0.563
 C6   C5 #8      H5    37   37    5    0     119.534    120.571     -1.037      0.013      0.563
 C1   C6 #9      C5    37   37   37    0     119.011    119.977     -0.966      0.014      0.669
 C1   C6 #9      C11   37   37    1    0     120.685    120.419      0.266      0.001      0.803
 C5   C6 #9      C11   37   37    1    0     120.302    120.419     -0.117      0.000      0.803
 N1   C7 #10     C2    68    1   37    0     116.677    109.983      6.694      1.030      1.100
 N1   C7 #10     H6    68    1    5    0     105.513    103.817      1.696      0.047      0.748
 N1   C7 #10     H7    68    1    5    0     106.001    103.817      2.184      0.077      0.748
 C2   C7 #10     H6    37    1    5    0     110.699    109.491      1.208      0.020      0.627
 C2   C7 #10     H7    37    1    5    0     109.605    109.491      0.114      0.000      0.627
 H6   C7 #10     H7     5    1    5    0     107.912    108.836     -0.924      0.010      0.516
 N1   C8 #11     H8    68    1    5    0     107.557    103.817      3.740      0.223      0.748
 N1   C8 #11     H9    68    1    5    0     107.654    103.817      3.837      0.235      0.748
 N1   C8 #11     H10   68    1    5    0     108.344    103.817      4.527      0.325      0.748
 H8   C8 #11     H9     5    1    5    0     110.442    108.836      1.606      0.029      0.516
 H8   C8 #11     H10    5    1    5    0     111.441    108.836      2.605      0.075      0.516
 H9   C8 #11     H10    5    1    5    0     111.234    108.836      2.398      0.064      0.516
 N1   C9 #12     H11   68    1    5    0     108.213    103.817      4.396      0.307      0.748
 N1   C9 #12     H12   68    1    5    0     107.459    103.817      3.642      0.212      0.748
 N1   C9 #12     H13   68    1    5    0     108.160    103.817      4.343      0.300      0.748
 H11  C9 #12     H12    5    1    5    0     109.808    108.836      0.972      0.011      0.516
 H11  C9 #12     H13    5    1    5    0     111.774    108.836      2.938      0.096      0.516
 H12  C9 #12     H13    5    1    5    0     111.268    108.836      2.432      0.066      0.516
 C4   C10 #13    H14   37    1    5    0     110.912    109.491      1.421      0.027      0.627
 C4   C10 #13    H15   37    1    5    0     109.990    109.491      0.499      0.003      0.627
 C4   C10 #13    H16   37    1    5    0     110.881    109.491      1.390      0.026      0.627
 H14  C10 #13    H15    5    1    5    0     108.894    108.836      0.058      0.000      0.516
 H14  C10 #13    H16    5    1    5    0     107.204    108.836     -1.632      0.030      0.516
 H15  C10 #13    H16    5    1    5    0     108.881    108.836      0.045      0.000      0.516
 C6   C11 #14    H17   37    1    5    0     110.323    109.491      0.832      0.009      0.627
 C6   C11 #14    H18   37    1    5    0     111.508    109.491      2.017      0.055      0.627
 C6   C11 #14    H19   37    1    5    0     110.241    109.491      0.750      0.008      0.627
 H17  C11 #14    H18    5    1    5    0     107.549    108.836     -1.287      0.019      0.516
 H17  C11 #14    H19    5    1    5    0     109.419    108.836      0.583      0.004      0.516
 H18  C11 #14    H19    5    1    5    0     107.715    108.836     -1.121      0.014      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.6685


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H3    37    6   29    0     108.857      3.448     -0.007     -0.016      0.241
 H3   O1 #1      C1    29    6   37    0     108.857      3.448      0.022      0.025      0.130
 O2   N1 #3      C7    32   68    1    0     111.316      0.559      0.029      0.021      0.503
 C7   N1 #3      O2     1   68   32    0     111.316      0.559      0.046     -0.003     -0.047
 O2   N1 #3      C8    32   68    1    0     107.853     -2.904      0.029     -0.107      0.503
 C8   N1 #3      O2     1   68   32    0     107.853     -2.904      0.027      0.009     -0.047
 O2   N1 #3      C9    32   68    1    0     109.580     -1.177      0.029     -0.043      0.503
 C9   N1 #3      O2     1   68   32    0     109.580     -1.177      0.027      0.004     -0.047
 C7   N1 #3      C8     1   68    1    0     108.567      0.329      0.046      0.008      0.217
 C8   N1 #3      C7     1   68    1    0     108.567      0.329      0.027      0.005      0.217
 C7   N1 #3      C9     1   68    1    0     110.648      2.410      0.046      0.061      0.217
 C9   N1 #3      C7     1   68    1    0     110.648      2.410      0.027      0.036      0.217
 C8   N1 #3      C9     1   68    1    0     108.795      0.557      0.027      0.008      0.217
 C9   N1 #3      C8     1   68    1    0     108.795      0.557      0.027      0.008      0.217
 O1   C1 #4      C2     6   37   37    0     121.328      4.833     -0.007     -0.075      0.830
 C2   C1 #4      O1    37   37    6    0     121.328      4.833      0.027      0.113      0.339
 O1   C1 #4      C6     6   37   37    0     117.251      0.756     -0.007     -0.012      0.830
 C6   C1 #4      O1    37   37    6    0     117.251      0.756      0.027      0.017      0.339
 C2   C1 #4      C6    37   37   37    0     121.419      1.442      0.027     -0.041     -0.411
 C6   C1 #4      C2    37   37   37    0     121.419      1.442      0.027     -0.040     -0.411
 C1   C2 #5      C3    37   37   37    0     118.340     -1.637      0.027      0.046     -0.411
 C3   C2 #5      C1    37   37   37    0     118.340     -1.637      0.033      0.055     -0.411
 C1   C2 #5      C7    37   37    1    0     122.459      2.040      0.027      0.044      0.311
 C7   C2 #5      C1     1   37   37    0     122.459      2.040      0.024      0.059      0.485
 C3   C2 #5      C7    37   37    1    0     119.156     -1.263      0.033     -0.032      0.311
 C7   C2 #5      C3     1   37   37    0     119.156     -1.263      0.024     -0.036      0.485
 C2   C3 #6      C4    37   37   37    0     121.209      1.232      0.033     -0.042     -0.411
 C4   C3 #6      C2    37   37   37    0     121.209      1.232      0.027     -0.034     -0.411
 C2   C3 #6      H4    37   37    5    0     119.952     -0.619      0.033     -0.013      0.250
 H4   C3 #6      C2     5   37   37    0     119.952     -0.619      0.004     -0.002      0.279
 C4   C3 #6      H4    37   37    5    0     118.837     -1.734      0.027     -0.029      0.250
 H4   C3 #6      C4     5   37   37    0     118.837     -1.734      0.004     -0.005      0.279
 C3   C4 #7      C5    37   37   37    0     119.140     -0.837      0.027      0.023     -0.411
 C5   C4 #7      C3    37   37   37    0     119.140     -0.837      0.025      0.022     -0.411
 C3   C4 #7      C10   37   37    1    0     120.514      0.095      0.027      0.002      0.311
 C10  C4 #7      C3     1   37   37    0     120.514      0.095      0.014      0.002      0.485
 C5   C4 #7      C10   37   37    1    0     120.270     -0.149      0.025     -0.003      0.311
 C10  C4 #7      C5     1   37   37    0     120.270     -0.149      0.014     -0.003      0.485
 C4   C5 #8      C6    37   37   37    0     120.852      0.875      0.025     -0.023     -0.411
 C6   C5 #8      C4    37   37   37    0     120.852      0.875      0.027     -0.024     -0.411
 C4   C5 #8      H5    37   37    5    0     119.614     -0.957      0.025     -0.015      0.250
 H5   C5 #8      C4     5   37   37    0     119.614     -0.957      0.004     -0.003      0.279
 C6   C5 #8      H5    37   37    5    0     119.534     -1.037      0.027     -0.018      0.250
 H5   C5 #8      C6     5   37   37    0     119.534     -1.037      0.004     -0.003      0.279
 C1   C6 #9      C5    37   37   37    0     119.011     -0.966      0.027      0.027     -0.411
 C5   C6 #9      C1    37   37   37    0     119.011     -0.966      0.027      0.027     -0.411
 C1   C6 #9      C11   37   37    1    0     120.685      0.266      0.027      0.006      0.311
 C11  C6 #9      C1     1   37   37    0     120.685      0.266      0.016      0.005      0.485
 C5   C6 #9      C11   37   37    1    0     120.302     -0.117      0.027     -0.002      0.311
 C11  C6 #9      C5     1   37   37    0     120.302     -0.117      0.016     -0.002      0.485
 N1   C7 #10     C2    68    1   37    0     116.677      6.694      0.046      0.234      0.300
 C2   C7 #10     N1    37    1   68    0     116.677      6.694      0.024      0.119      0.300
 N1   C7 #10     H6    68    1    5    0     105.513      1.696      0.046      0.043      0.216
 H6   C7 #10     N1     5    1   68    0     105.513      1.696      0.004      0.001      0.041
 N1   C7 #10     H7    68    1    5    0     106.001      2.184      0.046      0.055      0.216
 H7   C7 #10     N1     5    1   68    0     106.001      2.184      0.004      0.001      0.041
 C2   C7 #10     H6    37    1    5    0     110.699      1.208      0.024      0.021      0.287
 H6   C7 #10     C2     5    1   37    0     110.699      1.208      0.004      0.001      0.074
 C2   C7 #10     H7    37    1    5    0     109.605      0.114      0.024      0.002      0.287
 H7   C7 #10     C2     5    1   37    0     109.605      0.114      0.004      0.000      0.074
 H6   C7 #10     H7     5    1    5    0     107.912     -0.924      0.004     -0.001      0.115
 H7   C7 #10     H6     5    1    5    0     107.912     -0.924      0.004     -0.001      0.115
 N1   C8 #11     H8    68    1    5    0     107.557      3.740      0.027      0.056      0.216
 H8   C8 #11     N1     5    1   68    0     107.557      3.740      0.000      0.000      0.041
 N1   C8 #11     H9    68    1    5    0     107.654      3.837      0.027      0.057      0.216
 H9   C8 #11     N1     5    1   68    0     107.654      3.837      0.001      0.000      0.041
 N1   C8 #11     H10   68    1    5    0     108.344      4.527      0.027      0.067      0.216
 H10  C8 #11     N1     5    1   68    0     108.344      4.527      0.000      0.000      0.041
 H8   C8 #11     H9     5    1    5    0     110.442      1.606      0.000      0.000      0.115
 H9   C8 #11     H8     5    1    5    0     110.442      1.606      0.001      0.000      0.115
 H8   C8 #11     H10    5    1    5    0     111.441      2.605      0.000      0.000      0.115
 H10  C8 #11     H8     5    1    5    0     111.441      2.605      0.000      0.000      0.115
 H9   C8 #11     H10    5    1    5    0     111.234      2.398      0.001      0.000      0.115
 H10  C8 #11     H9     5    1    5    0     111.234      2.398      0.000      0.000      0.115
 N1   C9 #12     H11   68    1    5    0     108.213      4.396      0.027      0.065      0.216
 H11  C9 #12     N1     5    1   68    0     108.213      4.396     -0.001      0.000      0.041
 N1   C9 #12     H12   68    1    5    0     107.459      3.642      0.027      0.054      0.216
 H12  C9 #12     N1     5    1   68    0     107.459      3.642      0.001      0.000      0.041
 N1   C9 #12     H13   68    1    5    0     108.160      4.343      0.027      0.064      0.216
 H13  C9 #12     N1     5    1   68    0     108.160      4.343      0.000      0.000      0.041
 H11  C9 #12     H12    5    1    5    0     109.808      0.972     -0.001      0.000      0.115
 H12  C9 #12     H11    5    1    5    0     109.808      0.972      0.001      0.000      0.115
 H11  C9 #12     H13    5    1    5    0     111.774      2.938     -0.001     -0.001      0.115
 H13  C9 #12     H11    5    1    5    0     111.774      2.938      0.000      0.000      0.115
 H12  C9 #12     H13    5    1    5    0     111.268      2.432      0.001      0.000      0.115
 H13  C9 #12     H12    5    1    5    0     111.268      2.432      0.000      0.000      0.115
 C4   C10 #13    H14   37    1    5    0     110.912      1.421      0.014      0.015      0.287
 H14  C10 #13    C4     5    1   37    0     110.912      1.421      0.002      0.001      0.074
 C4   C10 #13    H15   37    1    5    0     109.990      0.499      0.014      0.005      0.287
 H15  C10 #13    C4     5    1   37    0     109.990      0.499      0.001      0.000      0.074
 C4   C10 #13    H16   37    1    5    0     110.881      1.390      0.014      0.014      0.287
 H16  C10 #13    C4     5    1   37    0     110.881      1.390      0.002      0.001      0.074
 H14  C10 #13    H15    5    1    5    0     108.894      0.058      0.002      0.000      0.115
 H15  C10 #13    H14    5    1    5    0     108.894      0.058      0.001      0.000      0.115
 H14  C10 #13    H16    5    1    5    0     107.204     -1.632      0.002     -0.001      0.115
 H16  C10 #13    H14    5    1    5    0     107.204     -1.632      0.002     -0.001      0.115
 H15  C10 #13    H16    5    1    5    0     108.881      0.045      0.001      0.000      0.115
 H16  C10 #13    H15    5    1    5    0     108.881      0.045      0.002      0.000      0.115
 C6   C11 #14    H17   37    1    5    0     110.323      0.832      0.016      0.010      0.287
 H17  C11 #14    C6     5    1   37    0     110.323      0.832      0.002      0.000      0.074
 C6   C11 #14    H18   37    1    5    0     111.508      2.017      0.016      0.023      0.287
 H18  C11 #14    C6     5    1   37    0     111.508      2.017      0.002      0.001      0.074
 C6   C11 #14    H19   37    1    5    0     110.241      0.750      0.016      0.009      0.287
 H19  C11 #14    C6     5    1   37    0     110.241      0.750      0.002      0.000      0.074
 H17  C11 #14    H18    5    1    5    0     107.549     -1.287      0.002     -0.001      0.115
 H18  C11 #14    H17    5    1    5    0     107.549     -1.287      0.002     -0.001      0.115
 H17  C11 #14    H19    5    1    5    0     109.419      0.583      0.002      0.000      0.115
 H19  C11 #14    H17    5    1    5    0     109.419      0.583      0.002      0.000      0.115
 H18  C11 #14    H19    5    1    5    0     107.715     -1.121      0.002     -0.001      0.115
 H19  C11 #14    H18    5    1    5    0     107.715     -1.121      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9183


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C6 #9          6 37 37 37        -0.487       0.000      0.048
 O1   C1   C6   C2 #5          6 37 37 37         0.468       0.000      0.048
 C2   C1   C6   O1 #1         37 37 37  6        -0.487       0.000      0.048
 C1   C2   C3   C7 #10        37 37 37  1         2.073       0.004      0.040
 C1   C2   C7   C3 #6         37 37  1 37        -2.162       0.004      0.040
 C3   C2   C7   C1 #4         37 37  1 37         2.089       0.004      0.040
 C2   C3   C4   H4 #16        37 37 37  5         0.475       0.000      0.015
 C2   C3   H4   C4 #7         37 37  5 37        -0.469       0.000      0.015
 C4   C3   H4   C2 #5         37 37  5 37         0.464       0.000      0.015
 C3   C4   C5   C10 #13       37 37 37  1         2.717       0.006      0.040
 C3   C4   C10  C5 #8         37 37  1 37        -2.755       0.007      0.040
 C5   C4   C10  C3 #6         37 37  1 37         2.748       0.007      0.040
 C4   C5   C6   H5 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   C11 #14       37 37 37  1         0.467       0.000      0.040
 C1   C6   C11  C5 #8         37 37  1 37        -0.475       0.000      0.040
 C5   C6   C11  C1 #4         37 37  1 37         0.473       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0330


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      C2 #5      C3        6  37  37  37     0    -179.508     0.001   0.000   7.000   0.000
 O1   C1 #4      C2 #5      C7        6  37  37   1     0       2.948     0.019   0.000   7.000   0.000
 O1   C1 #4      C6 #9      C5        6  37  37  37     0     179.252     0.001   0.000   7.000   0.000
 O1   C1 #4      C6 #9      C11       6  37  37   1     0      -0.205     0.000   0.000   7.000   0.000
 O2   N1 #3      C7 #10     C2       32  68   1  37     0      66.514     0.012   0.000   0.000   0.400
 O2   N1 #3      C7 #10     H6       32  68   1   5     0    -170.120     0.013   0.072   0.218   0.093
 O2   N1 #3      C7 #10     H7       32  68   1   5     0     -55.812     0.207   0.072   0.218   0.093
 O2   N1 #3      C8 #11     H8       32  68   1   5     0      61.640     0.222   0.072   0.218   0.093
 O2   N1 #3      C8 #11     H9       32  68   1   5     0     -57.381     0.210   0.072   0.218   0.093
 O2   N1 #3      C8 #11     H10      32  68   1   5     0    -177.775     0.001   0.072   0.218   0.093
 O2   N1 #3      C9 #12     H11      32  68   1   5     0     -56.672     0.209   0.072   0.218   0.093
 O2   N1 #3      C9 #12     H12      32  68   1   5     0      61.847     0.223   0.072   0.218   0.093
 O2   N1 #3      C9 #12     H13      32  68   1   5     0    -177.931     0.001   0.072   0.218   0.093
 N1   C7 #10     C2 #5      C1       68   1  37  37     0     -64.264     0.002   0.000   0.000   0.200
 N1   C7 #10     C2 #5      C3       68   1  37  37     0     118.211     0.200   0.000   0.000   0.200
 C1   C2 #5      C3 #6      C4       37  37  37  37     0       0.451     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H4       37  37  37   5     0    -179.001     0.002   0.000   7.000   0.000
 C1   C2 #5      C7 #10     H6       37  37   1   5     0     175.083     0.003   0.000  -0.420   0.391
 C1   C2 #5      C7 #10     H7       37  37   1   5     0      56.163    -0.286   0.000  -0.420   0.391
 C1   C6 #9      C5 #8      C4       37  37  37  37     0       0.015     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H5       37  37  37   5     0     179.981     0.000   0.000   7.000   0.000
 C1   C6 #9      C11 #14    H17      37  37   1   5     0     -58.943    -0.308   0.000  -0.420   0.391
 C1   C6 #9      C11 #14    H18      37  37   1   5     0    -178.385     0.000   0.000  -0.420   0.391
 C1   C6 #9      C11 #14    H19      37  37   1   5     0      62.018    -0.326   0.000  -0.420   0.391
 C2   C1 #4      O1 #1      H3       37  37   6  29     0      30.340     0.715   0.000   2.801   0.000
 C2   C1 #4      C6 #9      C5       37  37  37  37     0      -1.296     0.004   0.000   7.000   0.000
 C2   C1 #4      C6 #9      C11      37  37  37   1     0     179.247     0.001   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0      -1.690     0.006   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C10      37  37  37   1     0    -178.536     0.005   0.000   7.000   0.000
 C2   C7 #10     N1 #3      C8       37   1  68   1     0    -174.917     0.007   0.000   0.000   0.400
 C2   C7 #10     N1 #3      C9       37   1  68   1     0     -55.591     0.005   0.000   0.000   0.400
 C3   C2 #5      C1 #4      C6       37  37  37  37     0       1.062     0.002   0.000   7.000   0.000
 C3   C2 #5      C7 #10     H6       37  37   1   5     0      -2.441     0.389   0.000  -0.420   0.391
 C3   C2 #5      C7 #10     H7       37  37   1   5     0    -121.362     0.084   0.000  -0.420   0.391
 C3   C4 #7      C5 #8      C6       37  37  37  37     0       1.450     0.004   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H5       37  37  37   5     0    -178.515     0.005   0.000   7.000   0.000
 C3   C4 #7      C10 #13    H14      37  37   1   5     0    -150.997     0.087   0.000  -0.420   0.391
 C3   C4 #7      C10 #13    H15      37  37   1   5     0      88.479    -0.240   0.000  -0.420   0.391
 C3   C4 #7      C10 #13    H16      37  37   1   5     0     -32.007     0.057   0.000  -0.420   0.391
 C4   C3 #6      C2 #5      C7       37  37  37   1     0     178.078     0.008   0.000   7.000   0.000
 C4   C5 #8      C6 #9      C11      37  37  37   1     0     179.475     0.001   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H4       37  37  37   5     0     177.768     0.011   0.000   7.000   0.000
 C5   C4 #7      C10 #13    H14      37  37   1   5     0      32.193     0.054   0.000  -0.420   0.391
 C5   C4 #7      C10 #13    H15      37  37   1   5     0     -88.331    -0.241   0.000  -0.420   0.391
 C5   C4 #7      C10 #13    H16      37  37   1   5     0     151.183     0.086   0.000  -0.420   0.391
 C5   C6 #9      C11 #14    H17      37  37   1   5     0     121.607     0.086   0.000  -0.420   0.391
 C5   C6 #9      C11 #14    H18      37  37   1   5     0       2.164     0.389   0.000  -0.420   0.391
 C5   C6 #9      C11 #14    H19      37  37   1   5     0    -117.432     0.058   0.000  -0.420   0.391
 C6   C1 #4      O1 #1      H3       37  37   6  29     0    -150.207     0.691   0.000   2.801   0.000
 C6   C1 #4      C2 #5      C7       37  37  37   1     0    -176.481     0.026   0.000   7.000   0.000
 C6   C5 #8      C4 #7      C10      37  37  37   1     0     178.303     0.006   0.000   7.000   0.000
 C7   N1 #3      C8 #11     H8        1  68   1   5     0     -59.095     0.019   0.134  -0.112   0.329
 C7   N1 #3      C8 #11     H9        1  68   1   5     0    -178.115     0.001   0.134  -0.112   0.329
 C7   N1 #3      C8 #11     H10       1  68   1   5     0      61.491     0.013   0.134  -0.112   0.329
 C7   N1 #3      C9 #12     H11       1  68   1   5     0      66.445     0.009   0.134  -0.112   0.329
 C7   N1 #3      C9 #12     H12       1  68   1   5     0    -175.036     0.005   0.134  -0.112   0.329
 C7   N1 #3      C9 #12     H13       1  68   1   5     0     -54.815     0.037   0.134  -0.112   0.329
 C7   C2 #5      C3 #6      H4        1  37  37   5     0      -1.374     0.004   0.000   7.000   0.000
 C8   N1 #3      C7 #10     H6        1  68   1   5     0     -51.550     0.056   0.134  -0.112   0.329
 C8   N1 #3      C7 #10     H7        1  68   1   5     0      62.758     0.011   0.134  -0.112   0.329
 C8   N1 #3      C9 #12     H11       1  68   1   5     0    -174.367     0.006   0.134  -0.112   0.329
 C8   N1 #3      C9 #12     H12       1  68   1   5     0     -55.848     0.032   0.134  -0.112   0.329
 C8   N1 #3      C9 #12     H13       1  68   1   5     0      64.374     0.009   0.134  -0.112   0.329
 C9   N1 #3      C7 #10     H6        1  68   1   5     0      67.776     0.010   0.134  -0.112   0.329
 C9   N1 #3      C7 #10     H7        1  68   1   5     0    -177.916     0.001   0.134  -0.112   0.329
 C9   N1 #3      C8 #11     H8        1  68   1   5     0    -179.576     0.000   0.134  -0.112   0.329
 C9   N1 #3      C8 #11     H9        1  68   1   5     0      61.403     0.013   0.134  -0.112   0.329
 C9   N1 #3      C8 #11     H10       1  68   1   5     0     -58.991     0.019   0.134  -0.112   0.329
 C10  C4 #7      C3 #6      H4        1  37  37   5     0       0.922     0.002   0.000   7.000   0.000
 C10  C4 #7      C5 #8      H5        1  37  37   5     0      -1.662     0.006   0.000   7.000   0.000
 C11  C6 #9      C5 #8      H5        1  37  37   5     0      -0.560     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.9636


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.308    35.983    71.607   -35.624   -19.524     2.850

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.505    2.782    4.335   -1.553   51.901  3.590  0.076 
 N1 #3      O1 #1       3.187    0.058    0.430   -0.372    0.983  3.682  0.073 
 C1 #4      O2 #2       3.116    0.493    1.097   -0.604   -6.489  3.955  0.064 
 C1 #4      N1 #3       3.246    0.327    0.854   -0.528   -0.112  4.015  0.066 
 C2 #5      O2 #2       3.065    0.635    1.306   -0.671    8.604  3.955  0.064 
 C3 #6      O1 #1       3.678   -0.048    0.147   -0.195    5.336  3.936  0.063 
 C3 #6      O2 #2       4.357   -0.050    0.018   -0.068    8.477  3.955  0.064 
 C3 #6      N1 #3       3.639   -0.025    0.227   -0.252    0.182  4.015  0.066 
 C4 #7      O1 #1       4.166   -0.056    0.030   -0.086    6.019  3.936  0.063 
 C4 #7      C1 #4       2.798    3.917    5.755   -1.839   -1.035  4.193  0.068 
 C5 #8      O1 #1       3.646   -0.043    0.164   -0.207    5.383  3.936  0.063 
 C5 #8      C2 #5       2.811    3.740    5.524   -1.784    1.874  4.193  0.068 
 C6 #9      O2 #2       4.416   -0.047    0.015   -0.062    8.003  3.955  0.064 
 C6 #9      N1 #3       4.571   -0.044    0.012   -0.057    0.186  4.015  0.066 
 C6 #9      C3 #6       2.800    3.890    5.721   -1.831    1.881  4.193  0.068 
 C7 #10     O1 #1       2.926    0.659    1.363   -0.704  -17.805  3.771  0.068 
 C7 #10     C4 #7       3.815   -0.052    0.153   -0.205   -3.694  4.075  0.067 
 C7 #10     C5 #8       4.319   -0.059    0.031   -0.091   -4.554  4.075  0.067 
 C7 #10     C6 #9       3.840   -0.055    0.141   -0.196   -3.670  4.075  0.067 
 C8 #11     C1 #4       4.635   -0.045    0.012   -0.057    1.497  4.075  0.067 
 C8 #11     C2 #5       3.859   -0.057    0.132   -0.190   -2.340  4.075  0.067 
 C9 #12     O1 #1       3.954   -0.063    0.037   -0.100  -11.306  3.771  0.068 
 C9 #12     C1 #4       3.730   -0.035    0.202   -0.237    1.856  4.075  0.067 
 C9 #12     C2 #5       3.022    1.197    2.118   -0.921   -2.978  4.075  0.067 
 C9 #12     C3 #6       3.675   -0.019    0.242   -0.261   -3.424  4.075  0.067 
 C10 #13    C1 #4       4.298   -0.060    0.033   -0.094    0.904  4.075  0.067 
 C10 #13    C2 #5       3.819   -0.053    0.150   -0.203   -1.325  4.075  0.067 
 C10 #13    C6 #9       3.808   -0.051    0.156   -0.207   -1.329  4.075  0.067 
 C11 #14    O1 #1       2.795    1.230    2.173   -0.943   -6.689  3.771  0.068 
 C11 #14    C2 #5       3.819   -0.053    0.151   -0.203   -1.325  4.075  0.067 
 C11 #14    C3 #6       4.302   -0.060    0.033   -0.093   -1.642  4.075  0.067 
 C11 #14    C4 #7       3.810   -0.051    0.155   -0.206   -1.329  4.075  0.067 
 H3 #15     O2 #2       1.519    2.442    3.345   -0.902  -71.446  2.494  0.019 
 H3 #15     N1 #3       2.381   -0.013    0.044   -0.057   -1.107  2.561  0.018 
 H3 #15     C2 #5       2.495    0.651    1.117   -0.466   -6.319  3.403  0.031 
 H3 #15     C6 #9       3.148   -0.021    0.083   -0.104   -5.029  3.403  0.031 
 H3 #15     C7 #10      2.527    0.348    0.704   -0.355   23.163  3.276  0.033 
 H3 #15     C9 #12      3.248   -0.033    0.037   -0.070   11.599  3.276  0.033 
 H4 #16     C1 #4       3.403   -0.005    0.095   -0.100    0.893  3.793  0.025 
 H4 #16     C5 #8       3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H4 #16     C6 #9       3.888   -0.024    0.018   -0.042   -1.815  3.793  0.025 
 H4 #16     C7 #10      2.712    0.411    0.762   -0.351    5.404  3.599  0.028 
 H4 #16     C9 #12      3.769   -0.026    0.015   -0.041    3.339  3.599  0.028 
 H4 #16     C10 #13     2.709    0.417    0.770   -0.353    1.943  3.599  0.028 
 H5 #17     C1 #4       3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H5 #17     C2 #5       3.899   -0.024    0.017   -0.041   -1.810  3.793  0.025 
 H5 #17     C3 #6       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #17     C10 #13     2.716    0.402    0.750   -0.347    1.938  3.599  0.028 
 H5 #17     C11 #14     2.718    0.399    0.745   -0.346    1.937  3.599  0.028 
 H6 #18     O2 #2       3.289   -0.034    0.047   -0.081    0.000  3.368  0.034 
 H6 #18     C1 #4       3.448   -0.011    0.081   -0.092    0.000  3.793  0.025 
 H6 #18     C3 #6       2.591    1.124    1.698   -0.574    0.000  3.793  0.025 
 H6 #18     C4 #7       3.990   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H6 #18     C8 #11      2.562    0.825    1.330   -0.505    0.000  3.599  0.028 
 H6 #18     C9 #12      2.738    0.360    0.690   -0.330    0.000  3.599  0.028 
 H6 #18     H4 #16      2.322    0.186    0.398   -0.213    0.000  2.970  0.022 
 H7 #19     O1 #1       2.883    0.026    0.204   -0.178    0.000  3.325  0.035 
 H7 #19     O2 #2       2.581    0.400    0.787   -0.387    0.000  3.368  0.034 
 H7 #19     C1 #4       2.832    0.405    0.731   -0.326    0.000  3.793  0.025 
 H7 #19     C3 #6       3.235    0.034    0.173   -0.138    0.000  3.793  0.025 
 H7 #19     C8 #11      2.664    0.517    0.911   -0.393    0.000  3.599  0.028 
 H7 #19     C9 #12      3.411   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H7 #19     H3 #15      2.548   -0.010    0.066   -0.077    0.000  2.792  0.021 
 H8 #20     O2 #2       2.570    0.423    0.820   -0.397    0.000  3.368  0.034 
 H8 #20     C7 #10      2.650    0.554    0.961   -0.407    0.000  3.599  0.028 
 H8 #20     C9 #12      3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H8 #20     H6 #18      2.852   -0.020    0.036   -0.056    0.000  2.970  0.022 
 H8 #20     H7 #19      2.381    0.123    0.304   -0.181    0.000  2.970  0.022 
 H9 #21     O2 #2       2.538    0.504    0.935   -0.431    0.000  3.368  0.034 
 H9 #21     C7 #10      3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H9 #21     C9 #12      2.664    0.519    0.912   -0.394    0.000  3.599  0.028 
 H10 #22    O2 #2       3.268   -0.033    0.051   -0.084    0.000  3.368  0.034 
 H10 #22    C7 #10      2.682    0.475    0.852   -0.377    0.000  3.599  0.028 
 H10 #22    C9 #12      2.653    0.544    0.948   -0.404    0.000  3.599  0.028 
 H10 #22    H6 #18      2.311    0.201    0.421   -0.220    0.000  2.970  0.022 
 H10 #22    H7 #19      3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H11 #23    O1 #1       3.517   -0.032    0.017   -0.049    0.000  3.325  0.035 
 H11 #23    O2 #2       2.572    0.421    0.817   -0.396    0.000  3.368  0.034 
 H11 #23    C1 #4       3.158    0.066    0.228   -0.162    0.000  3.793  0.025 
 H11 #23    C2 #5       2.711    0.690    1.120   -0.431    0.000  3.793  0.025 
 H11 #23    C3 #6       3.297    0.016    0.138   -0.122    0.000  3.793  0.025 
 H11 #23    C6 #9       4.029   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H11 #23    C7 #10      2.761    0.321    0.634   -0.313    0.000  3.599  0.028 
 H11 #23    C8 #11      3.391   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H12 #24    O2 #2       2.601    0.357    0.725   -0.368    0.000  3.368  0.034 
 H12 #24    C2 #5       4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H12 #24    C7 #10      3.424   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H12 #24    C8 #11      2.614    0.653    1.097   -0.444    0.000  3.599  0.028 
 H12 #24    H9 #21      2.356    0.148    0.341   -0.194    0.000  2.970  0.022 
 H12 #24    H10 #22     2.927   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H13 #25    O2 #2       3.284   -0.034    0.048   -0.081    0.000  3.368  0.034 
 H13 #25    C2 #5       3.240    0.033    0.170   -0.137    0.000  3.793  0.025 
 H13 #25    C3 #6       3.527   -0.018    0.061   -0.079    0.000  3.793  0.025 
 H13 #25    C7 #10      2.664    0.519    0.912   -0.394    0.000  3.599  0.028 
 H13 #25    C8 #11      2.696    0.443    0.808   -0.364    0.000  3.599  0.028 
 H13 #25    H6 #18      2.457    0.067    0.215   -0.148    0.000  2.970  0.022 
 H13 #25    H9 #21      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #25    H10 #22     2.435    0.081    0.238   -0.157    0.000  2.970  0.022 
 H14 #26    C3 #6       3.382   -0.001    0.102   -0.104    0.000  3.793  0.025 
 H14 #26    C5 #8       2.675    0.800    1.269   -0.469    0.000  3.793  0.025 
 H14 #26    C6 #9       4.055   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H14 #26    H5 #17      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H15 #27    C3 #6       3.022    0.156    0.371   -0.215    0.000  3.793  0.025 
 H15 #27    C5 #8       3.017    0.161    0.378   -0.217    0.000  3.793  0.025 
 H15 #27    H4 #16      3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H15 #27    H5 #17      3.122   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H16 #28    C2 #5       4.065   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H16 #28    C3 #6       2.679    0.786    1.250   -0.464    0.000  3.793  0.025 
 H16 #28    C5 #8       3.378   -0.001    0.104   -0.104    0.000  3.793  0.025 
 H16 #28    H4 #16      2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 H17 #29    O1 #1       2.766    0.097    0.331   -0.234    0.000  3.325  0.035 
 H17 #29    C1 #4       2.824    0.421    0.752   -0.332    0.000  3.793  0.025 
 H17 #29    C5 #8       3.244    0.032    0.167   -0.136    0.000  3.793  0.025 
 H18 #30    C1 #4       3.435   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H18 #30    C4 #7       4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H18 #30    C5 #8       2.618    1.010    1.548   -0.538    0.000  3.793  0.025 
 H18 #30    H5 #17      2.354    0.150    0.345   -0.195    0.000  2.970  0.022 
 H19 #31    O1 #1       2.802    0.070    0.284   -0.215    0.000  3.325  0.035 
 H19 #31    C1 #4       2.843    0.385    0.703   -0.318    0.000  3.793  0.025 
 H19 #31    C5 #8       3.219    0.040    0.183   -0.143    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEJDAM

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
  SUBRING           2 IS A 3-MEMBERED RING
  SUBRING           3 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          15
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        30    C2 #2        22    C3 #3         3    C4 #4        22
 C5 #5        22    C6 #6        22    C7 #7        22    C8 #8        22
 C9 #9         2    C10 #10       3    C11 #11       1    C12 #12       1
 O1 #13        7    O2 #14        7    O3 #15        6    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H9 #27        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CE4R   C2 #2       CR3R   C3 #3       C=OR   C4 #4       CR3R
 C5 #5       CR3R   C6 #6       CR3R   C7 #7       CR3R   C8 #8       CR3R
 C9 #9       C=C    C10 #10     COO    C11 #11     CR     C12 #12     CR  
 O1 #13      O=CR   O2 #14      O=CO   O3 #15      OC=O   H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H9 #27      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.173    C2 #2      0.071    C3 #3      0.570    C4 #4      0.071
 C5 #5     -0.200    C6 #6     -0.200    C7 #7     -0.200    C8 #8     -0.200
 C9 #9     -0.093    C10 #10    0.706    C11 #11    0.138    C12 #12    0.280
 O1 #13    -0.570    O2 #14    -0.570    O3 #15    -0.430    H1 #16     0.100
 H2 #17     0.100    H3 #18     0.100    H4 #19     0.100    H5 #20     0.100
 H6 #21     0.100    H7 #22     0.100    H8 #23     0.100    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H9 #27     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 O1 #13     0.000    O2 #14     0.000    O3 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H9 #27     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     61.79333
 
 Bond Stretching          0.61331
 Angle Bending           20.94787
 Out-of-Plane Bending     0.01637
 Stretch-Bend            -1.20833
 Bond Torsion
     Rotatable Bonds      0.02154
     Ring Bonds          11.16964
     Total Torsion       11.19119
 Nonbonded
     vdW Repulsion       25.06221
     vdW Attraction     -20.46799
     Net vdW              4.59422
 Electrostatic           25.63871
 
     RMS gradient =  6.83E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         30   22     0      1.504    1.513   -0.009     0.025     3.785
 C1 #1      C4 #4         30   22     0      1.503    1.513   -0.010     0.026     3.785
 C1 #1      C9 #9         30    2     0      1.334    1.331    0.003     0.004     8.166
 C2 #2      C3 #3         22    3     0      1.451    1.465   -0.014     0.069     4.593
 C2 #2      C5 #5         22   22     0      1.490    1.499   -0.009     0.025     3.969
 C2 #2      C6 #6         22   22     0      1.490    1.499   -0.009     0.022     3.969
 C3 #3      C4 #4          3   22     0      1.454    1.465   -0.011     0.043     4.593
 C3 #3      O1 #13         3    7     0      1.216    1.222   -0.006     0.040    12.950
 C4 #4      C7 #7         22   22     0      1.489    1.499   -0.010     0.028     3.969
 C4 #4      C8 #8         22   22     0      1.490    1.499   -0.009     0.026     3.969
 C5 #5      C6 #6         22   22     0      1.513    1.499    0.014     0.052     3.969
 C5 #5      H1 #16        22    5     0      1.083    1.082    0.001     0.000     5.191
 C5 #5      H2 #17        22    5     0      1.085    1.082    0.003     0.003     5.191
 C6 #6      H3 #18        22    5     0      1.082    1.082    0.000     0.000     5.191
 C6 #6      H4 #19        22    5     0      1.085    1.082    0.003     0.004     5.191
 C7 #7      C8 #8         22   22     0      1.514    1.499    0.015     0.064     3.969
 C7 #7      H5 #20        22    5     0      1.084    1.082    0.002     0.002     5.191
 C7 #7      H6 #21        22    5     0      1.083    1.082    0.001     0.001     5.191
 C8 #8      H7 #22        22    5     0      1.084    1.082    0.002     0.002     5.191
 C8 #8      H8 #23        22    5     0      1.083    1.082    0.001     0.000     5.191
 C9 #9      C10 #10        2    3     1      1.477    1.468    0.009     0.027     4.565
 C9 #9      C11 #11        2    1     0      1.479    1.482   -0.003     0.003     4.539
 C10 #10    O2 #14         3    7     0      1.214    1.222   -0.008     0.054    12.950
 C10 #10    O3 #15         3    6     0      1.366    1.355    0.011     0.046     5.801
 C11 #11    C12 #12        1    1     0      1.507    1.508   -0.001     0.001     4.258
 C11 #11    H11 #25        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C11 #11    H12 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #12    O3 #15         1    6     0      1.429    1.418    0.011     0.042     5.047
 C12 #12    H10 #24        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #12    H9 #27         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.6133


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    22   30   22    4      87.821     93.007     -5.186      0.720      1.179
 C2   C1 #1      C9    22   30    2    0     133.594    131.100      2.494      0.099      0.737
 C4   C1 #1      C9    22   30    2    0     138.584    131.100      7.484      0.858      0.737
 C1   C2 #2      C3    30   22    3    4      90.255     89.217      1.038      0.031      1.301
 C1   C2 #2      C5    30   22   22    0     130.145    124.514      5.631      0.519      0.777
 C1   C2 #2      C6    30   22   22    0     130.887    124.514      6.373      0.661      0.777
 C3   C2 #2      C5     3   22   22    0     124.656    119.252      5.404      0.530      0.861
 C3   C2 #2      C6     3   22   22    0     123.879    119.252      4.627      0.391      0.861
 C5   C2 #2      C6    22   22   22    3      61.009     60.000      1.009      0.004      0.171
 C2   C3 #3      C4    22    3   22    4      91.779     83.915      7.864      1.917      1.496
 C2   C3 #3      O1    22    3    7    0     133.852    121.851     12.001      3.162      1.093
 C4   C3 #3      O1    22    3    7    0     134.369    121.851     12.518      3.427      1.093
 C1   C4 #4      C3    30   22    3    4      90.145     89.217      0.928      0.024      1.301
 C1   C4 #4      C7    30   22   22    0     131.018    124.514      6.504      0.688      0.777
 C1   C4 #4      C8    30   22   22    0     131.550    124.514      7.036      0.802      0.777
 C3   C4 #4      C7     3   22   22    0     123.888    119.252      4.636      0.393      0.861
 C3   C4 #4      C8     3   22   22    0     123.092    119.252      3.840      0.271      0.861
 C7   C4 #4      C8    22   22   22    3      61.103     60.000      1.103      0.005      0.171
 C2   C5 #5      C6    22   22   22    3      59.513     60.000     -0.487      0.001      0.171
 C2   C5 #5      H1    22   22    5    0     118.697    117.875      0.822      0.009      0.583
 C2   C5 #5      H2    22   22    5    0     118.082    117.875      0.207      0.001      0.583
 C6   C5 #5      H1    22   22    5    0     117.953    117.875      0.078      0.000      0.583
 C6   C5 #5      H2    22   22    5    0     117.704    117.875     -0.171      0.000      0.583
 H1   C5 #5      H2     5   22    5    0     114.254    114.938     -0.684      0.002      0.242
 C2   C6 #6      C5    22   22   22    3      59.478     60.000     -0.522      0.001      0.171
 C2   C6 #6      H3    22   22    5    0     119.036    117.875      1.161      0.017      0.583
 C2   C6 #6      H4    22   22    5    0     118.081    117.875      0.206      0.001      0.583
 C5   C6 #6      H3    22   22    5    0     118.118    117.875      0.243      0.001      0.583
 C5   C6 #6      H4    22   22    5    0     117.564    117.875     -0.311      0.001      0.583
 H3   C6 #6      H4     5   22    5    0     114.041    114.938     -0.897      0.004      0.242
 C4   C7 #7      C8    22   22   22    3      59.463     60.000     -0.537      0.001      0.171
 C4   C7 #7      H5    22   22    5    0     118.422    117.875      0.547      0.004      0.583
 C4   C7 #7      H6    22   22    5    0     118.982    117.875      1.107      0.016      0.583
 C8   C7 #7      H5    22   22    5    0     117.601    117.875     -0.274      0.001      0.583
 C8   C7 #7      H6    22   22    5    0     117.434    117.875     -0.441      0.002      0.583
 H5   C7 #7      H6     5   22    5    0     114.242    114.938     -0.696      0.003      0.242
 C4   C8 #8      C7    22   22   22    3      59.435     60.000     -0.565      0.001      0.171
 C4   C8 #8      H7    22   22    5    0     118.430    117.875      0.555      0.004      0.583
 C4   C8 #8      H8    22   22    5    0     119.052    117.875      1.177      0.018      0.583
 C7   C8 #8      H7    22   22    5    0     117.570    117.875     -0.305      0.001      0.583
 C7   C8 #8      H8    22   22    5    0     117.786    117.875     -0.089      0.000      0.583
 H7   C8 #8      H8     5   22    5    0     114.018    114.938     -0.920      0.005      0.242
 C1   C9 #9      C10   30    2    3    1     122.491    112.209     10.282      2.205      1.025
 C1   C9 #9      C11   30    2    1    0     129.662    124.605      5.057      0.447      0.826
 C10  C9 #9      C11    3    2    1    1     107.815    116.104     -8.289      1.112      0.698
 C9   C10 #10    O2     2    3    7    1     128.259    122.623      5.636      0.626      0.936
 C9   C10 #10    O3     2    3    6    1     107.107    106.510      0.597      0.007      0.932
 O2   C10 #10    O3     7    3    6    0     124.622    124.425      0.197      0.001      1.155
 C9   C11 #11    C12    2    1    1    0     100.476    109.445     -8.969      1.379      0.736
 C9   C11 #11    H11    2    1    5    0     115.073    110.292      4.781      0.306      0.632
 C9   C11 #11    H12    2    1    5    0     109.515    110.292     -0.777      0.008      0.632
 C12  C11 #11    H11    1    1    5    0     112.098    110.549      1.549      0.033      0.636
 C12  C11 #11    H12    1    1    5    0     110.570    110.549      0.021      0.000      0.636
 H11  C11 #11    H12    5    1    5    0     108.879    108.836      0.043      0.000      0.516
 C11  C12 #12    O3     1    1    6    0     106.110    108.133     -2.023      0.090      0.992
 C11  C12 #12    H10    1    1    5    0     111.691    110.549      1.142      0.018      0.636
 C11  C12 #12    H9     1    1    5    0     112.417    110.549      1.868      0.048      0.636
 O3   C12 #12    H10    6    1    5    0     109.481    108.577      0.904      0.014      0.781
 O3   C12 #12    H9     6    1    5    0     108.564    108.577     -0.013      0.000      0.781
 H10  C12 #12    H9     5    1    5    0     108.493    108.836     -0.343      0.001      0.516
 C10  O3 #15     C12    3    6    1    0     109.767    108.055      1.712      0.059      0.923

     TOTAL ANGLE STRAIN ENERGY =    20.9479


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    22   30   22    4      87.821     -5.186     -0.009      0.037      0.300
 C4   C1 #1      C2    22   30   22    4      87.821     -5.186     -0.010      0.037      0.300
 C2   C1 #1      C9    22   30    2    0     133.594      2.494     -0.009     -0.018      0.300
 C9   C1 #1      C2     2   30   22    0     133.594      2.494      0.003      0.005      0.300
 C4   C1 #1      C9    22   30    2    0     138.584      7.484     -0.010     -0.054      0.300
 C9   C1 #1      C4     2   30   22    0     138.584      7.484      0.003      0.014      0.300
 C1   C2 #2      C3    30   22    3    4      90.255      1.038     -0.009     -0.007      0.300
 C3   C2 #2      C1     3   22   30    4      90.255      1.038     -0.014     -0.011      0.300
 C1   C2 #2      C5    30   22   22    0     130.145      5.631     -0.009     -0.040      0.300
 C5   C2 #2      C1    22   22   30    0     130.145      5.631     -0.009     -0.039      0.300
 C1   C2 #2      C6    30   22   22    0     130.887      6.373     -0.009     -0.046      0.300
 C6   C2 #2      C1    22   22   30    0     130.887      6.373     -0.009     -0.042      0.300
 C3   C2 #2      C5     3   22   22    0     124.656      5.404     -0.014     -0.058      0.300
 C5   C2 #2      C3    22   22    3    0     124.656      5.404     -0.009     -0.037      0.300
 C3   C2 #2      C6     3   22   22    0     123.879      4.627     -0.014     -0.050      0.300
 C6   C2 #2      C3    22   22    3    0     123.879      4.627     -0.009     -0.030      0.300
 C2   C3 #3      C4    22    3   22    4      91.779      7.864     -0.014     -0.084      0.300
 C4   C3 #3      C2    22    3   22    4      91.779      7.864     -0.011     -0.067      0.300
 C2   C3 #3      O1    22    3    7    0     133.852     12.001     -0.014     -0.129      0.300
 O1   C3 #3      C2     7    3   22    0     133.852     12.001     -0.006     -0.059      0.300
 C4   C3 #3      O1    22    3    7    0     134.369     12.518     -0.011     -0.106      0.300
 O1   C3 #3      C4     7    3   22    0     134.369     12.518     -0.006     -0.061      0.300
 C1   C4 #4      C3    30   22    3    4      90.145      0.928     -0.010     -0.007      0.300
 C3   C4 #4      C1     3   22   30    4      90.145      0.928     -0.011     -0.008      0.300
 C1   C4 #4      C7    30   22   22    0     131.018      6.504     -0.010     -0.047      0.300
 C7   C4 #4      C1    22   22   30    0     131.018      6.504     -0.010     -0.048      0.300
 C1   C4 #4      C8    30   22   22    0     131.550      7.036     -0.010     -0.051      0.300
 C8   C4 #4      C1    22   22   30    0     131.550      7.036     -0.009     -0.050      0.300
 C3   C4 #4      C7     3   22   22    0     123.888      4.636     -0.011     -0.039      0.300
 C7   C4 #4      C3    22   22    3    0     123.888      4.636     -0.010     -0.034      0.300
 C3   C4 #4      C8     3   22   22    0     123.092      3.840     -0.011     -0.033      0.300
 C8   C4 #4      C3    22   22    3    0     123.092      3.840     -0.009     -0.027      0.300
 C2   C5 #5      H1    22   22    5    0     118.697      0.822     -0.009     -0.002      0.108
 H1   C5 #5      C2     5   22   22    0     118.697      0.822      0.001      0.000      0.181
 C2   C5 #5      H2    22   22    5    0     118.082      0.207     -0.009     -0.001      0.108
 H2   C5 #5      C2     5   22   22    0     118.082      0.207      0.003      0.000      0.181
 C6   C5 #5      H1    22   22    5    0     117.953      0.078      0.014      0.000      0.108
 H1   C5 #5      C6     5   22   22    0     117.953      0.078      0.001      0.000      0.181
 C6   C5 #5      H2    22   22    5    0     117.704     -0.171      0.014     -0.001      0.108
 H2   C5 #5      C6     5   22   22    0     117.704     -0.171      0.003      0.000      0.181
 H1   C5 #5      H2     5   22    5    0     114.254     -0.684      0.001      0.000      0.254
 H2   C5 #5      H1     5   22    5    0     114.254     -0.684      0.003     -0.001      0.254
 C2   C6 #6      H3    22   22    5    0     119.036      1.161     -0.009     -0.003      0.108
 H3   C6 #6      C2     5   22   22    0     119.036      1.161      0.000      0.000      0.181
 C2   C6 #6      H4    22   22    5    0     118.081      0.206     -0.009      0.000      0.108
 H4   C6 #6      C2     5   22   22    0     118.081      0.206      0.003      0.000      0.181
 C5   C6 #6      H3    22   22    5    0     118.118      0.243      0.014      0.001      0.108
 H3   C6 #6      C5     5   22   22    0     118.118      0.243      0.000      0.000      0.181
 C5   C6 #6      H4    22   22    5    0     117.564     -0.311      0.014     -0.001      0.108
 H4   C6 #6      C5     5   22   22    0     117.564     -0.311      0.003      0.000      0.181
 H3   C6 #6      H4     5   22    5    0     114.041     -0.897      0.000      0.000      0.254
 H4   C6 #6      H3     5   22    5    0     114.041     -0.897      0.003     -0.002      0.254
 C4   C7 #7      H5    22   22    5    0     118.422      0.547     -0.010     -0.001      0.108
 H5   C7 #7      C4     5   22   22    0     118.422      0.547      0.002      0.001      0.181
 C4   C7 #7      H6    22   22    5    0     118.982      1.107     -0.010     -0.003      0.108
 H6   C7 #7      C4     5   22   22    0     118.982      1.107      0.001      0.001      0.181
 C8   C7 #7      H5    22   22    5    0     117.601     -0.274      0.015     -0.001      0.108
 H5   C7 #7      C8     5   22   22    0     117.601     -0.274      0.002      0.000      0.181
 C8   C7 #7      H6    22   22    5    0     117.434     -0.441      0.015     -0.002      0.108
 H6   C7 #7      C8     5   22   22    0     117.434     -0.441      0.001      0.000      0.181
 H5   C7 #7      H6     5   22    5    0     114.242     -0.696      0.002     -0.001      0.254
 H6   C7 #7      H5     5   22    5    0     114.242     -0.696      0.001     -0.001      0.254
 C4   C8 #8      H7    22   22    5    0     118.430      0.555     -0.009     -0.001      0.108
 H7   C8 #8      C4     5   22   22    0     118.430      0.555      0.002      0.001      0.181
 C4   C8 #8      H8    22   22    5    0     119.052      1.177     -0.009     -0.003      0.108
 H8   C8 #8      C4     5   22   22    0     119.052      1.177      0.001      0.001      0.181
 C7   C8 #8      H7    22   22    5    0     117.570     -0.305      0.015     -0.001      0.108
 H7   C8 #8      C7     5   22   22    0     117.570     -0.305      0.002      0.000      0.181
 C7   C8 #8      H8    22   22    5    0     117.786     -0.089      0.015      0.000      0.108
 H8   C8 #8      C7     5   22   22    0     117.786     -0.089      0.001      0.000      0.181
 H7   C8 #8      H8     5   22    5    0     114.018     -0.920      0.002     -0.001      0.254
 H8   C8 #8      H7     5   22    5    0     114.018     -0.920      0.001     -0.001      0.254
 C1   C9 #9      C10   30    2    3    1     122.491     10.282      0.003      0.020      0.300
 C10  C9 #9      C1     3    2   30    1     122.491     10.282      0.009      0.071      0.300
 C1   C9 #9      C11   30    2    1    0     129.662      5.057      0.003      0.010      0.300
 C11  C9 #9      C1     1    2   30    0     129.662      5.057     -0.003     -0.012      0.300
 C10  C9 #9      C11    3    2    1    2     107.815     -8.289      0.009     -0.056      0.292
 C11  C9 #9      C10    1    2    3    2     107.815     -8.289     -0.003      0.016      0.244
 C9   C10 #10    O2     2    3    7    1     128.259      5.636      0.009      0.028      0.214
 O2   C10 #10    C9     7    3    2    1     128.259      5.636     -0.008     -0.085      0.794
 C9   C10 #10    O3     2    3    6    1     107.107      0.597      0.009      0.006      0.429
 O3   C10 #10    C9     6    3    2    1     107.107      0.597      0.011      0.008      0.473
 O2   C10 #10    O3     7    3    6    0     124.622      0.197     -0.008     -0.002      0.578
 O3   C10 #10    O2     6    3    7    0     124.622      0.197      0.011      0.003      0.494
 C9   C11 #11    C12    2    1    1    0     100.476     -8.969     -0.003      0.014      0.197
 C12  C11 #11    C9     1    1    2    0     100.476     -8.969     -0.001      0.004      0.136
 C9   C11 #11    H11    2    1    5    0     115.073      4.781     -0.003     -0.009      0.234
 H11  C11 #11    C9     5    1    2    0     115.073      4.781     -0.001     -0.001      0.088
 C9   C11 #11    H12    2    1    5    0     109.515     -0.777     -0.003      0.001      0.234
 H12  C11 #11    C9     5    1    2    0     109.515     -0.777      0.003      0.000      0.088
 C12  C11 #11    H11    1    1    5    0     112.098      1.549     -0.001     -0.001      0.227
 H11  C11 #11    C12    5    1    1    0     112.098      1.549     -0.001      0.000      0.070
 C12  C11 #11    H12    1    1    5    0     110.570      0.021     -0.001      0.000      0.227
 H12  C11 #11    C12    5    1    1    0     110.570      0.021      0.003      0.000      0.070
 H11  C11 #11    H12    5    1    5    0     108.879      0.043     -0.001      0.000      0.115
 H12  C11 #11    H11    5    1    5    0     108.879      0.043      0.003      0.000      0.115
 C11  C12 #12    O3     1    1    6    0     106.110     -2.023     -0.001      0.001      0.173
 O3   C12 #12    C11    6    1    1    0     106.110     -2.023      0.011     -0.023      0.417
 C11  C12 #12    H10    1    1    5    0     111.691      1.142     -0.001     -0.001      0.227
 H10  C12 #12    C11    5    1    1    0     111.691      1.142      0.001      0.000      0.070
 C11  C12 #12    H9     1    1    5    0     112.417      1.868     -0.001     -0.001      0.227
 H9   C12 #12    C11    5    1    1    0     112.417      1.868      0.003      0.001      0.070
 O3   C12 #12    H10    6    1    5    0     109.481      0.904      0.011      0.011      0.436
 H10  C12 #12    O3     5    1    6    0     109.481      0.904      0.001      0.000      0.013
 O3   C12 #12    H9     6    1    5    0     108.564     -0.013      0.011      0.000      0.436
 H9   C12 #12    O3     5    1    6    0     108.564     -0.013      0.003      0.000      0.013
 H10  C12 #12    H9     5    1    5    0     108.493     -0.343      0.001      0.000      0.115
 H9   C12 #12    H10    5    1    5    0     108.493     -0.343      0.003      0.000      0.115
 C10  O3 #15     C12    3    6    1    0     109.767      1.712      0.011      0.012      0.252
 C12  O3 #15     C10    1    6    3    0     109.767      1.712      0.011     -0.007     -0.153

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.2083


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C4   C9 #9         22 30 22  2         0.113       0.000      0.010
 C2   C1   C9   C4 #4         22 30  2 22        -0.155       0.000      0.010
 C4   C1   C9   C2 #2         22 30  2 22         0.170       0.000      0.010
 C2   C3   C4   O1 #13        22  3 22  7         0.150       0.000      0.130
 C2   C3   O1   C4 #4         22  3  7 22        -0.208       0.000      0.130
 C4   C3   O1   C2 #2         22  3  7 22         0.210       0.000      0.130
 C1   C9   C10  C11 #11       30  2  3  1        -1.794       0.002      0.026
 C1   C9   C11  C10 #10       30  2  1  3         1.966       0.002      0.026
 C10  C9   C11  C1 #1          3  2  1 30        -1.590       0.001      0.026
 C9   C10  O2   O3 #15         2  3  7  6         1.211       0.004      0.127
 C9   C10  O3   O2 #14         2  3  6  7        -0.995       0.003      0.127
 O2   C10  O3   C9 #9          7  3  6  2         1.156       0.004      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0164


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       30  22   3  22     4       0.084     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      O1       30  22   3   7     0    -179.708     0.000   0.000   0.400   0.400
 C1   C2 #2      C5 #5      C6       30  22  22  22     0     120.772     0.236   0.000   0.000   0.236
 C1   C2 #2      C5 #5      H1       30  22  22   5     0      13.444     0.208   0.000   0.000   0.236
 C1   C2 #2      C5 #5      H2       30  22  22   5     0    -131.928     0.214   0.000   0.000   0.236
 C1   C2 #2      C6 #6      C5       30  22  22  22     0    -119.684     0.236   0.000   0.000   0.236
 C1   C2 #2      C6 #6      H3       30  22  22   5     0     -12.318     0.212   0.000   0.000   0.236
 C1   C2 #2      C6 #6      H4       30  22  22   5     0     133.201     0.209   0.000   0.000   0.236
 C1   C4 #4      C3 #3      C2       30  22   3  22     4      -0.084     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      O1       30  22   3   7     0     179.706     0.000   0.000   0.400   0.400
 C1   C4 #4      C7 #7      C8       30  22  22  22     0     121.600     0.236   0.000   0.000   0.236
 C1   C4 #4      C7 #7      H5       30  22  22   5     0    -131.400     0.216   0.000   0.000   0.236
 C1   C4 #4      C7 #7      H6       30  22  22   5     0      15.056     0.201   0.000   0.000   0.236
 C1   C4 #4      C8 #8      C7       30  22  22  22     0    -120.829     0.236   0.000   0.000   0.236
 C1   C4 #4      C8 #8      H7       30  22  22   5     0     132.222     0.213   0.000   0.000   0.236
 C1   C4 #4      C8 #8      H8       30  22  22   5     0     -13.896     0.206   0.000   0.000   0.236
 C1   C9 #9      C10 #10    O2       30   2   3   7     1     -13.567     0.138   0.000   2.500   0.000
 C1   C9 #9      C10 #10    O3       30   2   3   6     1     167.700     0.113   0.000   2.500   0.000
 C1   C9 #9      C11 #11    C12      30   2   1   1     0    -153.955    -0.258   0.000   0.000  -0.650
 C1   C9 #9      C11 #11    H11      30   2   1   5     0     -33.367    -0.268   0.000   0.000  -0.650
 C1   C9 #9      C11 #11    H12      30   2   1   5     0      89.646    -0.319   0.000   0.000  -0.650
 C2   C1 #1      C4 #4      C3       22  30  22   3     4       0.081     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      C7       22  30  22  22     0     137.914     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      C8       22  30  22  22     0    -136.956     0.000   0.000   0.000   0.000
 C2   C1 #1      C9 #9      C10      22  30   2   3     0    -178.634     0.007   0.000  12.000   0.000
 C2   C1 #1      C9 #9      C11      22  30   2   1     0      -0.965     0.003   0.000  12.000   0.000
 C2   C3 #3      C4 #4      C7       22   3  22  22     0    -142.484     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      C8       22   3  22  22     0     142.414     0.000   0.000   0.000   0.000
 C2   C5 #5      C6 #6      H3       22  22  22   5     0    -108.893     0.217   0.000   0.000   0.236
 C2   C5 #5      C6 #6      H4       22  22  22   5     0     107.979     0.213   0.000   0.000   0.236
 C2   C6 #6      C5 #5      H1       22  22  22   5     0     108.566     0.215   0.000   0.000   0.236
 C2   C6 #6      C5 #5      H2       22  22  22   5     0    -107.929     0.213   0.000   0.000   0.236
 C3   C2 #2      C1 #1      C4        3  22  30  22     4      -0.081     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C9        3  22  30   2     0    -179.926     0.000   0.000   0.000   0.000
 C3   C2 #2      C5 #5      C6        3  22  22  22     0    -113.060     0.228   0.000   0.000   0.236
 C3   C2 #2      C5 #5      H1        3  22  22   5     0     139.612     0.179   0.000   0.000   0.236
 C3   C2 #2      C5 #5      H2        3  22  22   5     0      -5.761     0.231   0.000   0.000   0.236
 C3   C2 #2      C6 #6      C5        3  22  22  22     0     114.269     0.231   0.000   0.000   0.236
 C3   C2 #2      C6 #6      H3        3  22  22   5     0    -138.365     0.186   0.000   0.000   0.236
 C3   C2 #2      C6 #6      H4        3  22  22   5     0       7.154     0.228   0.000   0.000   0.236
 C3   C4 #4      C1 #1      C9        3  22  30   2     0     179.911     0.000   0.000   0.000   0.000
 C3   C4 #4      C7 #7      C8        3  22  22  22     0    -112.365     0.227   0.000   0.000   0.236
 C3   C4 #4      C7 #7      H5        3  22  22   5     0      -5.365     0.231   0.000   0.000   0.236
 C3   C4 #4      C7 #7      H6        3  22  22   5     0     141.092     0.171   0.000   0.000   0.236
 C3   C4 #4      C8 #8      C7        3  22  22  22     0     113.607     0.229   0.000   0.000   0.236
 C3   C4 #4      C8 #8      H7        3  22  22   5     0       6.658     0.229   0.000   0.000   0.236
 C3   C4 #4      C8 #8      H8        3  22  22   5     0    -139.460     0.180   0.000   0.000   0.236
 C4   C1 #1      C2 #2      C5       22  30  22  22     0     138.308     0.000   0.000   0.000   0.000
 C4   C1 #1      C2 #2      C6       22  30  22  22     0    -137.916     0.000   0.000   0.000   0.000
 C4   C1 #1      C9 #9      C10      22  30   2   3     0       1.601     0.009   0.000  12.000   0.000
 C4   C1 #1      C9 #9      C11      22  30   2   1     0     179.270     0.002   0.000  12.000   0.000
 C4   C3 #3      C2 #2      C5       22   3  22  22     0    -141.811     0.000   0.000   0.000   0.000
 C4   C3 #3      C2 #2      C6       22   3  22  22     0     142.403     0.000   0.000   0.000   0.000
 C4   C7 #7      C8 #8      H7       22  22  22   5     0     108.384     0.215   0.000   0.000   0.236
 C4   C7 #7      C8 #8      H8       22  22  22   5     0    -109.043     0.217   0.000   0.000   0.236
 C4   C8 #8      C7 #7      H5       22  22  22   5     0    -108.370     0.215   0.000   0.000   0.236
 C4   C8 #8      C7 #7      H6       22  22  22   5     0     109.124     0.217   0.000   0.000   0.236
 C5   C2 #2      C1 #1      C9       22  22  30   2     0     -41.536     0.000   0.000   0.000   0.000
 C5   C2 #2      C3 #3      O1       22  22   3   7     0      38.397     0.269   0.000   0.400   0.400
 C5   C2 #2      C6 #6      H3       22  22  22   5     0     107.366     0.211   0.000   0.000   0.236
 C5   C2 #2      C6 #6      H4       22  22  22   5     0    -107.115     0.210   0.000   0.000   0.236
 C6   C2 #2      C1 #1      C9       22  22  30   2     0      42.239     0.000   0.000   0.000   0.000
 C6   C2 #2      C3 #3      O1       22  22   3   7     0     -37.389     0.272   0.000   0.400   0.400
 C6   C2 #2      C5 #5      H1       22  22  22   5     0    -107.328     0.211   0.000   0.000   0.236
 C6   C2 #2      C5 #5      H2       22  22  22   5     0     107.299     0.211   0.000   0.000   0.236
 C7   C4 #4      C1 #1      C9       22  22  30   2     0     -42.256     0.000   0.000   0.000   0.000
 C7   C4 #4      C3 #3      O1       22  22   3   7     0      37.306     0.272   0.000   0.400   0.400
 C7   C4 #4      C8 #8      H7       22  22  22   5     0    -106.949     0.210   0.000   0.000   0.236
 C7   C4 #4      C8 #8      H8       22  22  22   5     0     106.933     0.209   0.000   0.000   0.236
 C8   C4 #4      C1 #1      C9       22  22  30   2     0      42.874     0.000   0.000   0.000   0.000
 C8   C4 #4      C3 #3      O1       22  22   3   7     0     -37.796     0.271   0.000   0.400   0.400
 C8   C4 #4      C7 #7      H5       22  22  22   5     0     107.000     0.210   0.000   0.000   0.236
 C8   C4 #4      C7 #7      H6       22  22  22   5     0    -106.543     0.208   0.000   0.000   0.236
 C9   C10 #10    O3 #15     C12       2   3   6   1     2      -9.228     0.141   0.000   5.500   0.000
 C9   C11 #11    C12 #12    O3        2   1   1   6     5     -29.262     0.775   0.200  -0.800   1.500
 C9   C11 #11    C12 #12    H10       2   1   1   5     0    -148.502    -0.011   0.321  -0.411   0.144
 C9   C11 #11    C12 #12    H9        2   1   1   5     0      89.267    -0.179   0.321  -0.411   0.144
 C10  C9 #9      C11 #11    C12       3   2   1   1     2      23.979     0.000   0.000   0.000   0.000
 C10  C9 #9      C11 #11    H11       3   2   1   5     2     144.568    -0.069   0.000   0.000  -0.108
 C10  C9 #9      C11 #11    H12       3   2   1   5     2     -92.420    -0.061   0.000   0.000  -0.108
 C10  O3 #15     C12 #12    C11       3   6   1   1     5      25.026     0.216   0.000  -0.200   0.400
 C10  O3 #15     C12 #12    H10       3   6   1   5     0     145.706    -0.136   0.572   0.000  -0.304
 C10  O3 #15     C12 #12    H9        3   6   1   5     0     -96.019     0.057   0.572   0.000  -0.304
 C11  C9 #9      C10 #10    O2        1   2   3   7     1     168.318     0.050  -0.401   2.028  -0.318
 C11  C9 #9      C10 #10    O3        1   2   3   6     1     -10.415    -0.268  -0.211   1.925  -0.131
 C12  O3 #15     C10 #10    O2        1   6   3   7     0     171.981     0.103   0.682   7.184  -0.935
 O3   C12 #12    C11 #11    H11       6   1   1   5     0    -151.959     0.324  -0.654   1.072   0.279
 O3   C12 #12    C11 #11    H12       6   1   1   5     0      86.348     0.833  -0.654   1.072   0.279
 H1   C5 #5      C6 #6      H3        5  22  22   5     0      -0.327     0.236   0.000   0.000   0.236
 H1   C5 #5      C6 #6      H4        5  22  22   5     0    -143.455     0.158   0.000   0.000   0.236
 H2   C5 #5      C6 #6      H3        5  22  22   5     0     143.179     0.159   0.000   0.000   0.236
 H2   C5 #5      C6 #6      H4        5  22  22   5     0       0.050     0.236   0.000   0.000   0.236
 H5   C7 #7      C8 #8      H7        5  22  22   5     0       0.013     0.236   0.000   0.000   0.236
 H5   C7 #7      C8 #8      H8        5  22  22   5     0     142.586     0.163   0.000   0.000   0.236
 H6   C7 #7      C8 #8      H7        5  22  22   5     0    -142.492     0.163   0.000   0.000   0.236
 H6   C7 #7      C8 #8      H8        5  22  22   5     0       0.081     0.236   0.000   0.000   0.236
 H10  C12 #12    C11 #11    H11       5   1   1   5     0      88.801    -1.093   0.284  -1.386   0.314
 H10  C12 #12    C11 #11    H12       5   1   1   5     0     -32.892    -0.014   0.284  -1.386   0.314
 H11  C11 #11    C12 #12    H9        5   1   1   5     0     -33.430    -0.031   0.284  -1.386   0.314
 H12  C11 #11    C12 #12    H9        5   1   1   5     0    -155.124    -0.117   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    11.1912


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    30.254     4.594    25.062   -20.468    25.639     0.022

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C4 #4       3.450    0.053    0.399   -0.346   -1.010  3.984  0.068 
 C6 #6      C4 #4       3.450    0.053    0.399   -0.346   -1.010  3.984  0.068 
 C7 #7      C2 #2       3.450    0.054    0.400   -0.346   -1.011  3.984  0.068 
 C8 #8      C2 #2       3.446    0.056    0.405   -0.349   -1.012  3.984  0.068 
 C9 #9      C3 #3       3.427    0.160    0.586   -0.426   -3.789  4.095  0.067 
 C9 #9      C5 #5       3.469    0.116    0.510   -0.394    1.314  4.095  0.067 
 C9 #9      C6 #6       3.484    0.101    0.484   -0.383    1.308  4.095  0.067 
 C9 #9      C7 #7       3.562    0.042    0.374   -0.332    1.280  4.095  0.067 
 C9 #9      C8 #8       3.574    0.035    0.360   -0.325    1.276  4.095  0.067 
 C10 #10    C2 #2       3.932   -0.068    0.080   -0.148    3.133  3.984  0.068 
 C10 #10    C3 #3       4.426   -0.051    0.017   -0.068   29.836  3.984  0.068 
 C10 #10    C4 #4       3.264    0.258    0.753   -0.495    3.765  3.984  0.068 
 C10 #10    C7 #7       3.657   -0.039    0.198   -0.237  -12.642  3.984  0.068 
 C10 #10    C8 #8       3.687   -0.045    0.179   -0.225  -12.539  3.984  0.068 
 C11 #11    C2 #2       3.315    0.162    0.593   -0.432    0.726  3.961  0.068 
 C11 #11    C3 #3       4.493   -0.046    0.013   -0.059    5.758  3.961  0.068 
 C11 #11    C4 #4       4.018   -0.067    0.056   -0.123    0.601  3.961  0.068 
 C11 #11    C5 #5       3.661   -0.044    0.182   -0.226   -2.473  3.961  0.068 
 C11 #11    C6 #6       3.675   -0.047    0.174   -0.221   -2.464  3.961  0.068 
 C12 #12    C1 #1       3.572    0.025    0.339   -0.313   -3.330  4.075  0.067 
 O1 #13     C1 #1       3.309    0.112    0.476   -0.364    7.310  3.916  0.061 
 O1 #13     C5 #5       3.232    0.082    0.443   -0.361    8.651  3.776  0.066 
 O1 #13     C6 #6       3.214    0.098    0.472   -0.374    8.697  3.776  0.066 
 O1 #13     C7 #7       3.224    0.089    0.455   -0.367    8.671  3.776  0.066 
 O1 #13     C8 #8       3.212    0.100    0.477   -0.376    8.705  3.776  0.066 
 O2 #14     C1 #1       2.961    0.852    1.597   -0.745    8.158  3.916  0.061 
 O2 #14     C4 #4       3.198    0.114    0.500   -0.387   -4.137  3.776  0.066 
 O2 #14     C7 #7       3.195    0.117    0.507   -0.389   11.667  3.776  0.066 
 O2 #14     C8 #8       3.138    0.185    0.623   -0.438   11.876  3.776  0.066 
 O2 #14     C11 #11     3.565   -0.059    0.125   -0.184   -5.426  3.747  0.067 
 O2 #14     C12 #12     3.452   -0.041    0.186   -0.227  -11.352  3.747  0.067 
 O3 #15     C1 #1       3.546   -0.017    0.230   -0.247    5.152  3.936  0.063 
 H1 #16     C1 #1       2.996    0.181    0.408   -0.227   -1.415  3.793  0.025 
 H1 #16     C3 #3       3.477   -0.025    0.048   -0.073    4.025  3.633  0.027 
 H1 #16     C9 #9       3.352    0.004    0.114   -0.110   -0.906  3.793  0.025 
 H1 #16     C11 #11     3.185    0.003    0.128   -0.124    1.418  3.599  0.028 
 H2 #17     C1 #1       3.539   -0.018    0.059   -0.077   -1.200  3.793  0.025 
 H2 #17     C3 #3       2.837    0.241    0.514   -0.273    4.917  3.633  0.027 
 H2 #17     O1 #13      3.075   -0.029    0.081   -0.110   -6.056  3.280  0.036 
 H3 #18     C1 #1       3.014    0.164    0.382   -0.218   -1.406  3.793  0.025 
 H3 #18     C3 #3       3.468   -0.025    0.050   -0.074    4.036  3.633  0.027 
 H3 #18     C9 #9       3.386   -0.002    0.101   -0.103   -0.897  3.793  0.025 
 H3 #18     C11 #11     3.218   -0.003    0.113   -0.116    1.404  3.599  0.028 
 H3 #18     H1 #16      2.530    0.031    0.154   -0.122    0.965  2.970  0.022 
 H3 #18     H2 #17      3.112   -0.020    0.012   -0.032    0.788  2.970  0.022 
 H4 #19     C1 #1       3.551   -0.019    0.056   -0.076   -1.196  3.793  0.025 
 H4 #19     C3 #3       2.824    0.259    0.541   -0.281    4.940  3.633  0.027 
 H4 #19     O1 #13      3.044   -0.025    0.092   -0.118   -6.117  3.280  0.036 
 H4 #19     H1 #16      3.111   -0.020    0.012   -0.032    0.788  2.970  0.022 
 H4 #19     H2 #17      2.519    0.036    0.162   -0.126    0.969  2.970  0.022 
 H5 #20     C1 #1       3.547   -0.019    0.057   -0.076   -1.198  3.793  0.025 
 H5 #20     C3 #3       2.829    0.252    0.530   -0.278    4.931  3.633  0.027 
 H5 #20     O1 #13      3.064   -0.027    0.085   -0.113   -6.079  3.280  0.036 
 H6 #21     C1 #1       3.019    0.159    0.376   -0.216   -1.404  3.793  0.025 
 H6 #21     C3 #3       3.480   -0.025    0.047   -0.073    4.021  3.633  0.027 
 H6 #21     C9 #9       3.479   -0.014    0.073   -0.086   -0.873  3.793  0.025 
 H6 #21     C10 #10     3.205    0.006    0.130   -0.124    7.198  3.633  0.027 
 H6 #21     O2 #14      2.631    0.206    0.508   -0.303   -7.060  3.280  0.036 
 H7 #22     C1 #1       3.555   -0.019    0.056   -0.075   -1.195  3.793  0.025 
 H7 #22     C3 #3       2.815    0.272    0.559   -0.287    4.955  3.633  0.027 
 H7 #22     O1 #13      3.041   -0.025    0.094   -0.118   -6.123  3.280  0.036 
 H7 #22     H5 #20      2.518    0.036    0.162   -0.126    0.970  2.970  0.022 
 H7 #22     H6 #21      3.105   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H8 #23     C1 #1       3.028    0.151    0.363   -0.212   -1.400  3.793  0.025 
 H8 #23     C3 #3       3.468   -0.025    0.050   -0.074    4.036  3.633  0.027 
 H8 #23     C9 #9       3.499   -0.016    0.068   -0.083   -0.868  3.793  0.025 
 H8 #23     C10 #10     3.266   -0.006    0.104   -0.110    7.067  3.633  0.027 
 H8 #23     O2 #14      2.518    0.409    0.810   -0.401   -7.370  3.280  0.036 
 H8 #23     H5 #20      3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H8 #23     H6 #21      2.518    0.036    0.162   -0.126    0.970  2.970  0.022 
 H10 #24    C9 #9       3.228    0.037    0.177   -0.140    0.000  3.793  0.025 
 H10 #24    C10 #10     3.161    0.017    0.153   -0.136    0.000  3.633  0.027 
 H11 #25    C1 #1       2.852    0.370    0.681   -0.311    0.000  3.793  0.025 
 H11 #25    C2 #2       3.167    0.015    0.150   -0.134    0.000  3.633  0.027 
 H11 #25    C5 #5       3.319   -0.014    0.085   -0.099    0.000  3.633  0.027 
 H11 #25    C6 #6       3.069    0.052    0.216   -0.165    0.000  3.633  0.027 
 H11 #25    C10 #10     3.309   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H11 #25    O3 #15      3.273   -0.035    0.043   -0.078    0.000  3.325  0.035 
 H11 #25    H1 #16      2.884   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H11 #25    H3 #18      2.381    0.124    0.305   -0.181    0.000  2.970  0.022 
 H11 #25    H10 #24     2.721   -0.012    0.065   -0.076    0.000  2.970  0.022 
 H12 #26    C1 #1       3.062    0.124    0.322   -0.197    0.000  3.793  0.025 
 H12 #26    C2 #2       3.701   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H12 #26    C5 #5       3.715   -0.027    0.021   -0.047    0.000  3.633  0.027 
 H12 #26    C10 #10     2.906    0.164    0.398   -0.234    0.000  3.633  0.027 
 H12 #26    O3 #15      2.827    0.054    0.257   -0.203    0.000  3.325  0.035 
 H12 #26    H1 #16      2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H12 #26    H10 #24     2.368    0.136    0.324   -0.188    0.000  2.970  0.022 
 H9 #27     C1 #1       3.920   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H9 #27     C9 #9       2.813    0.441    0.781   -0.340    0.000  3.793  0.025 
 H9 #27     C10 #10     2.833    0.247    0.522   -0.275    0.000  3.633  0.027 
 H9 #27     H11 #25     2.407    0.102    0.271   -0.169    0.000  2.970  0.022 
 H9 #27     H12 #26     3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEKKIC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    N1 #2         9    C1 #3         3    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10        2    C9 #11        4    C10 #12       2
 C11 #13       1    H1 #14       21    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5    H13 #26       5    H14 #27       5    H15 #28       5
 H16 #29       5    H17 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -O-    N1 #2       N=C    C1 #3       C=N    C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      C=C    C9 #11      =C=    C10 #12     C=C 
 C11 #13     CR     H1 #14      HO     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HC     H14 #27     HC     H15 #28     HC  
 H16 #29     HC     H17 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.337    N1 #2     -0.513    C1 #3      0.328    C2 #4      0.199
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.061
 C7 #9      0.000    C8 #10    -0.223    C9 #11    -0.130    C10 #12   -0.223
 C11 #13    0.138    H1 #14     0.400    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.150    H14 #27    0.150    H15 #28    0.000
 H16 #29    0.000    H17 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000    H17 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     38.05399
 
 Bond Stretching          2.92000
 Angle Bending            4.48999
 Out-of-Plane Bending     0.12211
 Stretch-Bend             0.35069
 Bond Torsion
     Rotatable Bonds     -1.26806
     Ring Bonds          -2.74695
     Total Torsion       -4.01501
 Nonbonded
     vdW Repulsion       46.14670
     vdW Attraction     -28.09717
     Net vdW             18.04953
 Electrostatic           16.13669
 
     RMS gradient =  4.73E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #2          6    9     0      1.396    1.395    0.001     0.000     4.491
 O1 #1      H1 #14         6   21     0      0.975    0.972    0.003     0.007     7.794
 N1 #2      C1 #3          9    3     0      1.303    1.290    0.013     0.119    10.077
 C1 #3      C2 #4          3    1     0      1.548    1.492    0.056     0.856     4.190
 C1 #3      C6 #8          3    1     0      1.526    1.492    0.034     0.324     4.190
 C2 #4      C3 #5          1    1     0      1.549    1.508    0.041     0.470     4.258
 C2 #4      C7 #9          1    1     0      1.540    1.508    0.032     0.293     4.258
 C2 #4      C8 #10         1    2     0      1.520    1.482    0.038     0.447     4.539
 C3 #5      C4 #6          1    1     0      1.530    1.508    0.022     0.139     4.258
 C3 #5      H2 #15         1    5     0      1.099    1.093    0.006     0.013     4.766
 C3 #5      H3 #16         1    5     0      1.097    1.093    0.004     0.006     4.766
 C4 #6      C5 #7          1    1     0      1.524    1.508    0.016     0.080     4.258
 C4 #6      H4 #17         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #6      H5 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #7      C6 #8          1    1     0      1.522    1.508    0.014     0.057     4.258
 C5 #7      H6 #19         1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #7      H7 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #8      H8 #21         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #8      H9 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #9      H10 #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #9      H11 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #9      H12 #25        1    5     0      1.097    1.093    0.004     0.004     4.766
 C8 #10     C9 #11         2    4     0      1.302    1.297    0.005     0.018     9.538
 C8 #10     H13 #26        2    5     0      1.089    1.083    0.006     0.014     5.170
 C9 #11     C10 #12        4    2     0      1.300    1.297    0.003     0.008     9.538
 C10 #12    C11 #13        2    1     0      1.492    1.482    0.010     0.032     4.539
 C10 #12    H14 #27        2    5     0      1.086    1.083    0.003     0.004     5.170
 C11 #13    H15 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H16 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H17 #30        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.9200


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1     9    6   21    0     102.437    101.592      0.845      0.017      1.115
 O1   N1 #2      C1     6    9    3    0     112.423    106.872      5.551      1.025      1.579
 N1   C1 #3      C2     9    3    1    0     119.185    119.788     -0.603      0.008      0.978
 N1   C1 #3      C6     9    3    1    0     124.337    119.788      4.549      0.430      0.978
 C2   C1 #3      C6     1    3    1    0     116.432    118.016     -1.584      0.064      1.151
 C1   C2 #4      C3     3    1    1    0     107.830    107.517      0.313      0.002      0.777
 C1   C2 #4      C7     3    1    1    0     111.638    107.517      4.121      0.281      0.777
 C1   C2 #4      C8     3    1    2    0     106.167    104.829      1.338      0.026      0.667
 C3   C2 #4      C7     1    1    1    0     108.310    109.608     -1.298      0.032      0.851
 C3   C2 #4      C8     1    1    2    0     115.028    109.445      5.583      0.483      0.736
 C7   C2 #4      C8     1    1    2    0     107.922    109.445     -1.523      0.038      0.736
 C2   C3 #5      C4     1    1    1    0     113.980    109.608      4.372      0.346      0.851
 C2   C3 #5      H2     1    1    5    0     109.038    110.549     -1.511      0.032      0.636
 C2   C3 #5      H3     1    1    5    0     110.715    110.549      0.166      0.000      0.636
 C4   C3 #5      H2     1    1    5    0     107.682    110.549     -2.867      0.117      0.636
 C4   C3 #5      H3     1    1    5    0     109.113    110.549     -1.436      0.029      0.636
 H2   C3 #5      H3     5    1    5    0     105.961    108.836     -2.875      0.095      0.516
 C3   C4 #6      C5     1    1    1    0     111.024    109.608      1.416      0.037      0.851
 C3   C4 #6      H4     1    1    5    0     110.610    110.549      0.061      0.000      0.636
 C3   C4 #6      H5     1    1    5    0     109.265    110.549     -1.284      0.023      0.636
 C5   C4 #6      H4     1    1    5    0     109.844    110.549     -0.705      0.007      0.636
 C5   C4 #6      H5     1    1    5    0     109.331    110.549     -1.218      0.021      0.636
 H4   C4 #6      H5     5    1    5    0     106.659    108.836     -2.177      0.054      0.516
 C4   C5 #7      C6     1    1    1    0     111.577    109.608      1.969      0.071      0.851
 C4   C5 #7      H6     1    1    5    0     109.300    110.549     -1.249      0.022      0.636
 C4   C5 #7      H7     1    1    5    0     109.572    110.549     -0.977      0.013      0.636
 C6   C5 #7      H6     1    1    5    0     109.548    110.549     -1.001      0.014      0.636
 C6   C5 #7      H7     1    1    5    0     109.652    110.549     -0.897      0.011      0.636
 H6   C5 #7      H7     5    1    5    0     107.083    108.836     -1.753      0.035      0.516
 C1   C6 #8      C5     3    1    1    0     110.081    107.517      2.564      0.110      0.777
 C1   C6 #8      H8     3    1    5    0     112.192    108.385      3.807      0.201      0.650
 C1   C6 #8      H9     3    1    5    0     108.160    108.385     -0.225      0.001      0.650
 C5   C6 #8      H8     1    1    5    0     108.890    110.549     -1.659      0.039      0.636
 C5   C6 #8      H9     1    1    5    0     110.408    110.549     -0.141      0.000      0.636
 H8   C6 #8      H9     5    1    5    0     107.068    108.836     -1.768      0.036      0.516
 C2   C7 #9      H10    1    1    5    0     111.875    110.549      1.326      0.024      0.636
 C2   C7 #9      H11    1    1    5    0     111.224    110.549      0.675      0.006      0.636
 C2   C7 #9      H12    1    1    5    0     111.233    110.549      0.684      0.006      0.636
 H10  C7 #9      H11    5    1    5    0     107.193    108.836     -1.643      0.031      0.516
 H10  C7 #9      H12    5    1    5    0     107.438    108.836     -1.398      0.022      0.516
 H11  C7 #9      H12    5    1    5    0     107.656    108.836     -1.180      0.016      0.516
 C2   C8 #10     C9     1    2    4    0     126.401    125.045      1.356      0.033      0.828
 C2   C8 #10     H13    1    2    5    0     116.017    120.108     -4.091      0.168      0.446
 C9   C8 #10     H13    4    2    5    0     116.952    121.000     -4.048      0.212      0.573
 C8   C9 #11     C10    2    4    2    0     179.901    180.000     -0.099      0.000      0.442
 C9   C10 #12    C11    4    2    1    0     124.868    125.045     -0.177      0.001      0.828
 C9   C10 #12    H14    4    2    5    0     118.383    121.000     -2.617      0.088      0.573
 C11  C10 #12    H14    1    2    5    0     116.747    120.108     -3.361      0.113      0.446
 C10  C11 #13    H15    2    1    5    0     109.974    110.292     -0.318      0.001      0.632
 C10  C11 #13    H16    2    1    5    0     109.977    110.292     -0.315      0.001      0.632
 C10  C11 #13    H17    2    1    5    0     111.906    110.292      1.614      0.036      0.632
 H15  C11 #13    H16    5    1    5    0     108.320    108.836     -0.516      0.003      0.516
 H15  C11 #13    H17    5    1    5    0     108.254    108.836     -0.582      0.004      0.516
 H16  C11 #13    H17    5    1    5    0     108.317    108.836     -0.519      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.4900


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1     9    6   21    0     102.437      0.845      0.001      0.001      0.300
 H1   O1 #1      N1    21    6    9    0     102.437      0.845      0.003      0.001      0.100
 O1   N1 #2      C1     6    9    3    0     112.423      5.551      0.001      0.004      0.300
 C1   N1 #2      O1     3    9    6    0     112.423      5.551      0.013      0.054      0.300
 N1   C1 #3      C2     9    3    1    0     119.185     -0.603      0.013     -0.006      0.300
 C2   C1 #3      N1     1    3    9    0     119.185     -0.603      0.056     -0.026      0.300
 N1   C1 #3      C6     9    3    1    0     124.337      4.549      0.013      0.045      0.300
 C6   C1 #3      N1     1    3    9    0     124.337      4.549      0.034      0.116      0.300
 C2   C1 #3      C6     1    3    1    0     116.432     -1.584      0.056     -0.080      0.358
 C6   C1 #3      C2     1    3    1    0     116.432     -1.584      0.034     -0.048      0.358
 C1   C2 #4      C3     3    1    1    0     107.830      0.313      0.056      0.004      0.092
 C3   C2 #4      C1     1    1    3    0     107.830      0.313      0.041      0.007      0.211
 C1   C2 #4      C7     3    1    1    0     111.638      4.121      0.056      0.054      0.092
 C7   C2 #4      C1     1    1    3    0     111.638      4.121      0.032      0.070      0.211
 C1   C2 #4      C8     3    1    2    0     106.167      1.338      0.056      0.004      0.022
 C8   C2 #4      C1     2    1    3    0     106.167      1.338      0.038      0.027      0.206
 C3   C2 #4      C7     1    1    1    0     108.310     -1.298      0.041     -0.027      0.206
 C7   C2 #4      C3     1    1    1    0     108.310     -1.298      0.032     -0.021      0.206
 C3   C2 #4      C8     1    1    2    0     115.028      5.583      0.041      0.078      0.136
 C8   C2 #4      C3     2    1    1    0     115.028      5.583      0.038      0.106      0.197
 C7   C2 #4      C8     1    1    2    0     107.922     -1.523      0.032     -0.017      0.136
 C8   C2 #4      C7     2    1    1    0     107.922     -1.523      0.038     -0.029      0.197
 C2   C3 #5      C4     1    1    1    0     113.980      4.372      0.041      0.092      0.206
 C4   C3 #5      C2     1    1    1    0     113.980      4.372      0.022      0.049      0.206
 C2   C3 #5      H2     1    1    5    0     109.038     -1.511      0.041     -0.035      0.227
 H2   C3 #5      C2     5    1    1    0     109.038     -1.511      0.006     -0.002      0.070
 C2   C3 #5      H3     1    1    5    0     110.715      0.166      0.041      0.004      0.227
 H3   C3 #5      C2     5    1    1    0     110.715      0.166      0.004      0.000      0.070
 C4   C3 #5      H2     1    1    5    0     107.682     -2.867      0.022     -0.036      0.227
 H2   C3 #5      C4     5    1    1    0     107.682     -2.867      0.006     -0.003      0.070
 C4   C3 #5      H3     1    1    5    0     109.113     -1.436      0.022     -0.018      0.227
 H3   C3 #5      C4     5    1    1    0     109.113     -1.436      0.004     -0.001      0.070
 H2   C3 #5      H3     5    1    5    0     105.961     -2.875      0.006     -0.005      0.115
 H3   C3 #5      H2     5    1    5    0     105.961     -2.875      0.004     -0.004      0.115
 C3   C4 #6      C5     1    1    1    0     111.024      1.416      0.022      0.016      0.206
 C5   C4 #6      C3     1    1    1    0     111.024      1.416      0.016      0.012      0.206
 C3   C4 #6      H4     1    1    5    0     110.610      0.061      0.022      0.001      0.227
 H4   C4 #6      C3     5    1    1    0     110.610      0.061      0.003      0.000      0.070
 C3   C4 #6      H5     1    1    5    0     109.265     -1.284      0.022     -0.016      0.227
 H5   C4 #6      C3     5    1    1    0     109.265     -1.284      0.003     -0.001      0.070
 C5   C4 #6      H4     1    1    5    0     109.844     -0.705      0.016     -0.007      0.227
 H4   C4 #6      C5     5    1    1    0     109.844     -0.705      0.003      0.000      0.070
 C5   C4 #6      H5     1    1    5    0     109.331     -1.218      0.016     -0.011      0.227
 H5   C4 #6      C5     5    1    1    0     109.331     -1.218      0.003     -0.001      0.070
 H4   C4 #6      H5     5    1    5    0     106.659     -2.177      0.003     -0.002      0.115
 H5   C4 #6      H4     5    1    5    0     106.659     -2.177      0.003     -0.002      0.115
 C4   C5 #7      C6     1    1    1    0     111.577      1.969      0.016      0.017      0.206
 C6   C5 #7      C4     1    1    1    0     111.577      1.969      0.014      0.014      0.206
 C4   C5 #7      H6     1    1    5    0     109.300     -1.249      0.016     -0.012      0.227
 H6   C5 #7      C4     5    1    1    0     109.300     -1.249      0.004     -0.001      0.070
 C4   C5 #7      H7     1    1    5    0     109.572     -0.977      0.016     -0.009      0.227
 H7   C5 #7      C4     5    1    1    0     109.572     -0.977      0.003      0.000      0.070
 C6   C5 #7      H6     1    1    5    0     109.548     -1.001      0.014     -0.008      0.227
 H6   C5 #7      C6     5    1    1    0     109.548     -1.001      0.004     -0.001      0.070
 C6   C5 #7      H7     1    1    5    0     109.652     -0.897      0.014     -0.007      0.227
 H7   C5 #7      C6     5    1    1    0     109.652     -0.897      0.003      0.000      0.070
 H6   C5 #7      H7     5    1    5    0     107.083     -1.753      0.004     -0.002      0.115
 H7   C5 #7      H6     5    1    5    0     107.083     -1.753      0.003     -0.001      0.115
 C1   C6 #8      C5     3    1    1    0     110.081      2.564      0.034      0.020      0.092
 C5   C6 #8      C1     1    1    3    0     110.081      2.564      0.014      0.019      0.211
 C1   C6 #8      H8     3    1    5    0     112.192      3.807      0.034      0.051      0.157
 H8   C6 #8      C1     5    1    3    0     112.192      3.807     -0.001     -0.001      0.115
 C1   C6 #8      H9     3    1    5    0     108.160     -0.225      0.034     -0.003      0.157
 H9   C6 #8      C1     5    1    3    0     108.160     -0.225      0.003      0.000      0.115
 C5   C6 #8      H8     1    1    5    0     108.890     -1.659      0.014     -0.013      0.227
 H8   C6 #8      C5     5    1    1    0     108.890     -1.659     -0.001      0.000      0.070
 C5   C6 #8      H9     1    1    5    0     110.408     -0.141      0.014     -0.001      0.227
 H9   C6 #8      C5     5    1    1    0     110.408     -0.141      0.003      0.000      0.070
 H8   C6 #8      H9     5    1    5    0     107.068     -1.768     -0.001      0.000      0.115
 H9   C6 #8      H8     5    1    5    0     107.068     -1.768      0.003     -0.001      0.115
 C2   C7 #9      H10    1    1    5    0     111.875      1.326      0.032      0.024      0.227
 H10  C7 #9      C2     5    1    1    0     111.875      1.326      0.004      0.001      0.070
 C2   C7 #9      H11    1    1    5    0     111.224      0.675      0.032      0.012      0.227
 H11  C7 #9      C2     5    1    1    0     111.224      0.675      0.003      0.000      0.070
 C2   C7 #9      H12    1    1    5    0     111.233      0.684      0.032      0.012      0.227
 H12  C7 #9      C2     5    1    1    0     111.233      0.684      0.004      0.000      0.070
 H10  C7 #9      H11    5    1    5    0     107.193     -1.643      0.004     -0.002      0.115
 H11  C7 #9      H10    5    1    5    0     107.193     -1.643      0.003     -0.002      0.115
 H10  C7 #9      H12    5    1    5    0     107.438     -1.398      0.004     -0.002      0.115
 H12  C7 #9      H10    5    1    5    0     107.438     -1.398      0.004     -0.001      0.115
 H11  C7 #9      H12    5    1    5    0     107.656     -1.180      0.003     -0.001      0.115
 H12  C7 #9      H11    5    1    5    0     107.656     -1.180      0.004     -0.001      0.115
 C2   C8 #10     C9     1    2    4    0     126.401      1.356      0.038      0.039      0.300
 C9   C8 #10     C2     4    2    1    0     126.401      1.356      0.005      0.005      0.300
 C2   C8 #10     H13    1    2    5    0     116.017     -4.091      0.038     -0.085      0.215
 H13  C8 #10     C2     5    2    1    0     116.017     -4.091      0.006     -0.008      0.128
 C9   C8 #10     H13    4    2    5    0     116.952     -4.048      0.005     -0.016      0.300
 H13  C8 #10     C9     5    2    4    0     116.952     -4.048      0.006     -0.006      0.100
 C9   C10 #12    C11    4    2    1    0     124.868     -0.177      0.003      0.000      0.300
 C11  C10 #12    C9     1    2    4    0     124.868     -0.177      0.010     -0.001      0.300
 C9   C10 #12    H14    4    2    5    0     118.383     -2.617      0.003     -0.007      0.300
 H14  C10 #12    C9     5    2    4    0     118.383     -2.617      0.003     -0.002      0.100
 C11  C10 #12    H14    1    2    5    0     116.747     -3.361      0.010     -0.018      0.215
 H14  C10 #12    C11    5    2    1    0     116.747     -3.361      0.003     -0.004      0.128
 C10  C11 #13    H15    2    1    5    0     109.974     -0.318      0.010     -0.002      0.234
 H15  C11 #13    C10    5    1    2    0     109.974     -0.318      0.001      0.000      0.088
 C10  C11 #13    H16    2    1    5    0     109.977     -0.315      0.010     -0.002      0.234
 H16  C11 #13    C10    5    1    2    0     109.977     -0.315      0.001      0.000      0.088
 C10  C11 #13    H17    2    1    5    0     111.906      1.614      0.010      0.010      0.234
 H17  C11 #13    C10    5    1    2    0     111.906      1.614      0.002      0.001      0.088
 H15  C11 #13    H16    5    1    5    0     108.320     -0.516      0.001      0.000      0.115
 H16  C11 #13    H15    5    1    5    0     108.320     -0.516      0.001      0.000      0.115
 H15  C11 #13    H17    5    1    5    0     108.254     -0.582      0.001      0.000      0.115
 H17  C11 #13    H15    5    1    5    0     108.254     -0.582      0.002      0.000      0.115
 H16  C11 #13    H17    5    1    5    0     108.317     -0.519      0.001      0.000      0.115
 H17  C11 #13    H16    5    1    5    0     108.317     -0.519      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3507


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C6 #8          9  3  1  1        -2.131       0.013      0.130
 N1   C1   C6   C2 #4          9  3  1  1         2.254       0.014      0.130
 C2   C1   C6   N1 #2          1  3  1  9        -2.078       0.012      0.130
 C2   C8   C9   H13 #26        1  2  4  5        -8.467       0.031      0.020
 C2   C8   H13  C9 #11         1  2  5  4         7.578       0.025      0.020
 C9   C8   H13  C2 #4          4  2  5  1        -7.640       0.026      0.020
 C9   C10  C11  H14 #27        4  2  1  5         0.393       0.000      0.020
 C9   C10  H14  C11 #13        4  2  5  1        -0.366       0.000      0.020
 C11  C10  H14  C9 #11         1  2  5  4         0.361       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1221


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #2      C1 #3      C2        6   9   3   1     0    -178.507     0.011   0.000  16.000   0.000
 O1   N1 #2      C1 #3      C6        6   9   3   1     0      -1.089     0.006   0.000  16.000   0.000
 N1   C1 #3      C2 #4      C3        9   3   1   1     0    -132.057     0.492   0.000   0.400   0.300
 N1   C1 #3      C2 #4      C7        9   3   1   1     0     -13.200     0.286   0.000   0.400   0.300
 N1   C1 #3      C2 #4      C8        9   3   1   2     0     104.167     0.627   0.000   0.400   0.300
 N1   C1 #3      C6 #8      C5        9   3   1   1     0     129.048     0.525   0.000   0.400   0.300
 N1   C1 #3      C6 #8      H8        9   3   1   5     0       7.620     0.295   0.000   0.400   0.300
 N1   C1 #3      C6 #8      H9        9   3   1   5     0    -110.246     0.633   0.000   0.400   0.300
 C1   N1 #2      O1 #1      H1        3   9   6  21     0    -179.995     0.000   0.000   3.600   0.000
 C1   C2 #4      C3 #5      C4        3   1   1   1     0     -50.680    -0.031   0.066  -0.156   0.143
 C1   C2 #4      C3 #5      H2        3   1   1   5     0      69.661    -0.121  -0.256   0.058   0.000
 C1   C2 #4      C3 #5      H3        3   1   1   5     0    -174.140     0.000  -0.256   0.058   0.000
 C1   C2 #4      C7 #9      H10       3   1   1   5     0      62.248    -0.142  -0.256   0.058   0.000
 C1   C2 #4      C7 #9      H11       3   1   1   5     0     -57.594    -0.155  -0.256   0.058   0.000
 C1   C2 #4      C7 #9      H12       3   1   1   5     0    -177.591     0.000  -0.256   0.058   0.000
 C1   C2 #4      C8 #10     C9        3   1   2   4     0     144.660     0.000   0.000   0.000   0.000
 C1   C2 #4      C8 #10     H13       3   1   2   5     0     -44.769     0.089   0.082   0.000   0.123
 C1   C6 #8      C5 #7      C4        3   1   1   1     0      54.716    -0.049   0.066  -0.156   0.143
 C1   C6 #8      C5 #7      H6        3   1   1   5     0     -66.454    -0.130  -0.256   0.058   0.000
 C1   C6 #8      C5 #7      H7        3   1   1   5     0     176.300     0.000  -0.256   0.058   0.000
 C2   C1 #3      C6 #8      C5        1   3   1   1     0     -53.469     0.212   0.103   0.177   0.545
 C2   C1 #3      C6 #8      H8        1   3   1   5     0    -174.897     0.010  -0.073   0.085   0.531
 C2   C1 #3      C6 #8      H9        1   3   1   5     0      67.237     0.040  -0.073   0.085   0.531
 C2   C3 #5      C4 #6      C5        1   1   1   1     0      56.039     0.552   0.103   0.681   0.332
 C2   C3 #5      C4 #6      H4        1   1   1   5     0     -66.175    -0.072   0.639  -0.630   0.264
 C2   C3 #5      C4 #6      H5        1   1   1   5     0     176.703     0.000   0.639  -0.630   0.264
 C3   C2 #4      C1 #3      C6        1   1   3   1     0      50.324     0.223   0.103   0.177   0.545
 C3   C2 #4      C7 #9      H10       1   1   1   5     0    -179.181     0.000   0.639  -0.630   0.264
 C3   C2 #4      C7 #9      H11       1   1   1   5     0      60.977    -0.007   0.639  -0.630   0.264
 C3   C2 #4      C7 #9      H12       1   1   1   5     0     -59.020     0.021   0.639  -0.630   0.264
 C3   C2 #4      C8 #10     C9        1   1   2   4     0      25.504     0.000   0.000   0.000   0.000
 C3   C2 #4      C8 #10     H13       1   1   2   5     0    -163.926     0.061   0.075   0.000   0.358
 C3   C4 #6      C5 #7      C6        1   1   1   1     0     -56.926     0.560   0.103   0.681   0.332
 C3   C4 #6      C5 #7      H6        1   1   1   5     0      64.388    -0.051   0.639  -0.630   0.264
 C3   C4 #6      C5 #7      H7        1   1   1   5     0    -178.556     0.000   0.639  -0.630   0.264
 C4   C3 #5      C2 #4      C7        1   1   1   1     0    -171.640     0.031   0.103   0.681   0.332
 C4   C3 #5      C2 #4      C8        1   1   1   2     0      67.547     0.193  -0.295   0.438   0.584
 C4   C5 #7      C6 #8      H8        1   1   1   5     0     178.093     0.000   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      H9        1   1   1   5     0     -64.629    -0.054   0.639  -0.630   0.264
 C5   C4 #6      C3 #5      H2        1   1   1   5     0     -65.060    -0.059   0.639  -0.630   0.264
 C5   C4 #6      C3 #5      H3        1   1   1   5     0    -179.638     0.000   0.639  -0.630   0.264
 C6   C1 #3      C2 #4      C7        1   3   1   1     0     169.180     0.050   0.103   0.177   0.545
 C6   C1 #3      C2 #4      C8        1   3   1   2     0     -73.453     0.065   0.000   0.000   0.550
 C6   C5 #7      C4 #6      H4        1   1   1   5     0      65.732    -0.067   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      H5        1   1   1   5     0    -177.551     0.000   0.639  -0.630   0.264
 C7   C2 #4      C3 #5      H2        1   1   1   5     0     -51.299     0.149   0.639  -0.630   0.264
 C7   C2 #4      C3 #5      H3        1   1   1   5     0      64.900    -0.057   0.639  -0.630   0.264
 C7   C2 #4      C8 #10     C9        1   1   2   4     0     -95.520     0.000   0.000   0.000   0.000
 C7   C2 #4      C8 #10     H13       1   1   2   5     0      75.050     0.100   0.075   0.000   0.358
 C8   C2 #4      C3 #5      H2        2   1   1   5     0    -172.112     0.000   0.321  -0.411   0.144
 C8   C2 #4      C3 #5      H3        2   1   1   5     0     -55.912    -0.030   0.321  -0.411   0.144
 C8   C2 #4      C7 #9      H10       2   1   1   5     0     -54.055    -0.011   0.321  -0.411   0.144
 C8   C2 #4      C7 #9      H11       2   1   1   5     0    -173.897     0.000   0.321  -0.411   0.144
 C8   C2 #4      C7 #9      H12       2   1   1   5     0      66.106    -0.114   0.321  -0.411   0.144
 C9   C10 #12    C11 #13    H15       4   2   1   5     0     122.673     0.000   0.000   0.000   0.000
 C9   C10 #12    C11 #13    H16       4   2   1   5     0    -118.119     0.000   0.000   0.000   0.000
 C9   C10 #12    C11 #13    H17       4   2   1   5     0       2.318     0.000   0.000   0.000   0.000
 H2   C3 #5      C4 #6      H4        5   1   1   5     0     172.726    -0.010   0.284  -1.386   0.314
 H2   C3 #5      C4 #6      H5        5   1   1   5     0      55.604    -0.717   0.284  -1.386   0.314
 H3   C3 #5      C4 #6      H4        5   1   1   5     0      58.148    -0.782   0.284  -1.386   0.314
 H3   C3 #5      C4 #6      H5        5   1   1   5     0     -58.974    -0.802   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H6        5   1   1   5     0    -172.954    -0.009   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H7        5   1   1   5     0     -55.898    -0.725   0.284  -1.386   0.314
 H5   C4 #6      C5 #7      H6        5   1   1   5     0     -56.237    -0.734   0.284  -1.386   0.314
 H5   C4 #6      C5 #7      H7        5   1   1   5     0      60.819    -0.845   0.284  -1.386   0.314
 H6   C5 #7      C6 #8      H8        5   1   1   5     0      56.923    -0.752   0.284  -1.386   0.314
 H6   C5 #7      C6 #8      H9        5   1   1   5     0     174.200    -0.006   0.284  -1.386   0.314
 H7   C5 #7      C6 #8      H8        5   1   1   5     0     -60.323    -0.834   0.284  -1.386   0.314
 H7   C5 #7      C6 #8      H9        5   1   1   5     0      56.954    -0.752   0.284  -1.386   0.314
 H14  C10 #12    C11 #13    H15       5   2   1   5     0     -57.767    -0.563  -0.523  -0.228   0.208
 H14  C10 #12    C11 #13    H16       5   2   1   5     0      61.441    -0.562  -0.523  -0.228   0.208
 H14  C10 #12    C11 #13    H17       5   2   1   5     0    -178.122     0.000  -0.523  -0.228   0.208

   TOTAL TORSION STRAIN ENERGY =    -4.0150


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    32.918    18.050    46.147   -28.097    16.137    -1.268

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       3.700   -0.067    0.086   -0.154   -4.458  3.771  0.068 
 C3 #5      N1 #2       3.575   -0.046    0.186   -0.231    0.000  3.867  0.069 
 C4 #6      N1 #2       4.164   -0.059    0.027   -0.085    0.000  3.867  0.069 
 C4 #6      C1 #3       2.917    1.332    2.313   -0.981    0.000  3.961  0.068 
 C5 #7      O1 #1       3.890   -0.065    0.045   -0.111    0.000  3.771  0.068 
 C5 #7      N1 #2       3.590   -0.049    0.177   -0.225    0.000  3.867  0.069 
 C5 #7      C2 #4       3.017    0.791    1.553   -0.762    0.000  3.938  0.068 
 C6 #8      O1 #1       2.696    1.895    3.081   -1.187   -1.864  3.771  0.068 
 C6 #8      C3 #5       2.961    1.020    1.879   -0.859    0.000  3.938  0.068 
 C7 #9      O1 #1       4.174   -0.052    0.018   -0.070    0.000  3.771  0.068 
 C7 #9      N1 #2       2.783    1.798    2.961   -1.163    0.000  3.867  0.069 
 C7 #9      C4 #6       3.896   -0.068    0.078   -0.145    0.000  3.938  0.068 
 C7 #9      C5 #7       4.360   -0.051    0.018   -0.070    0.000  3.938  0.068 
 C7 #9      C6 #8       3.946   -0.068    0.066   -0.134    0.000  3.938  0.068 
 C8 #10     O1 #1       4.430   -0.044    0.013   -0.058    5.575  3.936  0.063 
 C8 #10     N1 #2       3.322    0.206    0.661   -0.455    8.457  4.015  0.066 
 C8 #10     C4 #6       3.209    0.513    1.140   -0.627    0.000  4.075  0.067 
 C8 #10     C5 #7       3.772   -0.045    0.176   -0.220    0.000  4.075  0.067 
 C8 #10     C6 #8       3.145    0.698    1.411   -0.713   -1.061  4.075  0.067 
 C9 #11     N1 #2       4.607   -0.042    0.010   -0.052    4.755  3.991  0.067 
 C9 #11     C1 #3       3.643   -0.009    0.269   -0.278   -2.875  4.073  0.067 
 C9 #11     C3 #5       3.018    1.144    2.046   -0.902    0.000  4.053  0.067 
 C9 #11     C4 #6       3.469    0.083    0.451   -0.368    0.000  4.053  0.067 
 C9 #11     C5 #7       4.393   -0.055    0.024   -0.079    0.000  4.053  0.067 
 C9 #11     C6 #8       4.071   -0.067    0.063   -0.130   -0.639  4.053  0.067 
 C9 #11     C7 #9       3.346    0.217    0.681   -0.464    0.000  4.053  0.067 
 C10 #12    C2 #4       3.712   -0.031    0.214   -0.245   -2.944  4.075  0.067 
 C10 #12    C3 #5       3.858   -0.057    0.133   -0.190    0.000  4.075  0.067 
 C10 #12    C4 #6       4.141   -0.066    0.054   -0.120    0.000  4.075  0.067 
 C10 #12    C7 #9       4.432   -0.054    0.022   -0.077    0.000  4.075  0.067 
 C11 #13    C2 #4       4.418   -0.049    0.015   -0.064    2.046  3.938  0.068 
 C11 #13    C3 #5       4.224   -0.058    0.027   -0.086    0.000  3.938  0.068 
 C11 #13    C8 #10      3.665   -0.016    0.249   -0.265   -2.068  4.075  0.067 
 H1 #14     C1 #3       3.013   -0.016    0.102   -0.118   10.669  3.299  0.033 
 H2 #15     N1 #2       3.622   -0.030    0.019   -0.049    0.000  3.489  0.031 
 H2 #15     C1 #3       2.803    0.289    0.584   -0.295    0.000  3.633  0.027 
 H2 #15     C5 #7       2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H2 #15     C6 #8       3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H2 #15     C7 #9       2.652    0.547    0.952   -0.405    0.000  3.599  0.028 
 H2 #15     C8 #10      3.510   -0.016    0.065   -0.082    0.000  3.793  0.025 
 H3 #16     C1 #3       3.471   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H3 #16     C5 #7       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H3 #16     C7 #9       2.789    0.277    0.571   -0.293    0.000  3.599  0.028 
 H3 #16     C8 #10      2.833    0.405    0.730   -0.325    0.000  3.793  0.025 
 H3 #16     C9 #11      2.825    0.385    0.706   -0.321    0.000  3.763  0.025 
 H3 #16     C10 #12     3.364    0.002    0.109   -0.107    0.000  3.793  0.025 
 H3 #16     C11 #13     3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H4 #17     C1 #3       3.341   -0.016    0.079   -0.095    0.000  3.633  0.027 
 H4 #17     C2 #4       2.891    0.155    0.388   -0.233    0.000  3.599  0.028 
 H4 #17     C6 #8       2.810    0.247    0.526   -0.279    0.000  3.599  0.028 
 H4 #17     C8 #10      2.961    0.217    0.462   -0.245    0.000  3.793  0.025 
 H4 #17     C9 #11      2.916    0.247    0.509   -0.262    0.000  3.763  0.025 
 H4 #17     C10 #12     3.410   -0.006    0.093   -0.098    0.000  3.793  0.025 
 H4 #17     H2 #15      3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H4 #17     H3 #16      2.486    0.051    0.189   -0.137    0.000  2.970  0.022 
 H5 #18     C1 #3       3.907   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H5 #18     C2 #4       3.515   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H5 #18     C6 #8       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H5 #18     H2 #15      2.428    0.086    0.246   -0.160    0.000  2.970  0.022 
 H5 #18     H3 #16      2.471    0.059    0.202   -0.143    0.000  2.970  0.022 
 H6 #19     N1 #2       3.619   -0.030    0.019   -0.049    0.000  3.489  0.031 
 H6 #19     C1 #3       2.786    0.316    0.623   -0.307    0.000  3.633  0.027 
 H6 #19     C2 #4       3.402   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H6 #19     C3 #5       2.787    0.280    0.575   -0.295    0.000  3.599  0.028 
 H6 #19     H2 #15      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H6 #19     H4 #17      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #19     H5 #18      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H7 #20     C1 #3       3.450   -0.024    0.053   -0.077    0.000  3.633  0.027 
 H7 #20     C3 #5       3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H7 #20     H4 #17      2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H7 #20     H5 #18      2.485    0.051    0.189   -0.137    0.000  2.970  0.022 
 H8 #21     O1 #1       2.279    1.558    2.366   -0.807    0.000  3.325  0.035 
 H8 #21     N1 #2       2.678    0.354    0.700   -0.346    0.000  3.489  0.031 
 H8 #21     C2 #4       3.556   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H8 #21     C4 #6       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H8 #21     H6 #19      2.450    0.072    0.222   -0.151    0.000  2.970  0.022 
 H8 #21     H7 #20      2.472    0.058    0.200   -0.142    0.000  2.970  0.022 
 H9 #22     O1 #1       3.340   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H9 #22     N1 #2       3.129   -0.006    0.121   -0.127    0.000  3.489  0.031 
 H9 #22     C2 #4       2.903    0.144    0.371   -0.227    0.000  3.599  0.028 
 H9 #22     C3 #5       3.381   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H9 #22     C4 #6       2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H9 #22     C8 #10      2.867    0.345    0.647   -0.301    0.000  3.793  0.025 
 H9 #22     C9 #11      3.629   -0.024    0.040   -0.064    0.000  3.763  0.025 
 H9 #22     H4 #17      2.657   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H9 #22     H6 #19      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #22     H7 #20      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H10 #23    N1 #2       2.691    0.329    0.665   -0.335    0.000  3.489  0.031 
 H10 #23    C1 #3       2.845    0.232    0.500   -0.268    0.000  3.633  0.027 
 H10 #23    C3 #5       3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H10 #23    C8 #10      2.691    0.751    1.202   -0.452    0.000  3.793  0.025 
 H10 #23    C9 #11      3.669   -0.025    0.035   -0.059    0.000  3.763  0.025 
 H11 #24    N1 #2       2.787    0.190    0.458   -0.268    0.000  3.489  0.031 
 H11 #24    C1 #3       2.798    0.297    0.595   -0.298    0.000  3.633  0.027 
 H11 #24    C3 #5       2.761    0.321    0.634   -0.313    0.000  3.599  0.028 
 H11 #24    C8 #10      3.444   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H11 #24    H2 #15      2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H12 #25    C1 #3       3.514   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H12 #25    C3 #5       2.745    0.349    0.674   -0.325    0.000  3.599  0.028 
 H12 #25    C8 #10      2.779    0.514    0.882   -0.368    0.000  3.793  0.025 
 H12 #25    C9 #11      3.245    0.024    0.155   -0.132    0.000  3.763  0.025 
 H12 #25    H2 #15      2.958   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H12 #25    H3 #16      2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H13 #26    N1 #2       3.191   -0.016    0.095   -0.111   -7.884  3.489  0.031 
 H13 #26    C1 #3       2.647    0.617    1.043   -0.426    4.544  3.633  0.027 
 H13 #26    C3 #5       3.551   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H13 #26    C6 #8       3.383   -0.023    0.061   -0.084    0.885  3.599  0.028 
 H13 #26    C7 #9       2.911    0.137    0.359   -0.222    0.000  3.599  0.028 
 H13 #26    C10 #12     3.245    0.031    0.167   -0.136   -2.530  3.793  0.025 
 H13 #26    H9 #22      2.980   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H13 #26    H10 #23     2.706   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H14 #27    C8 #10      3.263    0.026    0.157   -0.131   -2.517  3.793  0.025 
 H15 #28    C9 #11      3.192    0.042    0.188   -0.146    0.000  3.763  0.025 
 H15 #28    H14 #27     2.545    0.026    0.143   -0.118    0.000  2.970  0.022 
 H16 #29    C9 #11      3.168    0.051    0.205   -0.154    0.000  3.763  0.025 
 H16 #29    H14 #27     2.567    0.018    0.130   -0.111    0.000  2.970  0.022 
 H17 #30    C3 #5       3.722   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H17 #30    C8 #10      3.568   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H17 #30    C9 #11      2.645    0.849    1.338   -0.489    0.000  3.763  0.025 
 H17 #30    H3 #16      2.769   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H17 #30    H14 #27     3.107   -0.020    0.012   -0.032    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEKPED

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           4           3
  EXOCYCLIC MULT BOND           9           1
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        65    N2 #2        39    N3 #3        65    C1 #4        64
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        64    N4 #10        8    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15       23    H6 #16       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5A    N2 #2       NPYL   N3 #3       N5A    C1 #4       C5B 
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       C5B    N4 #10      NR     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HNR    H6 #16      HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.707    N2 #2      0.985    N3 #3     -0.707    C1 #4      0.289
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.150    C5 #8     -0.150
 C6 #9      0.289    N4 #10    -0.869    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150    H5 #15     0.360    H6 #16     0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    N4 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -67.45408
 
 Bond Stretching          3.13287
 Angle Bending           13.55154
 Out-of-Plane Bending     0.03826
 Stretch-Bend            -2.45986
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.09412
     Total Torsion        0.09412
 Nonbonded
     vdW Repulsion       21.82475
     vdW Attraction     -10.80509
     Net vdW             11.01966
 Electrostatic          -92.83066
 
     RMS gradient =  3.24E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         65   39     0      1.334    1.339   -0.005     0.010     5.513
 N1 #1      C6 #9         65   64     0      1.340    1.335    0.005     0.016     8.258
 N2 #2      N3 #3         39   65     0      1.334    1.339   -0.005     0.010     5.513
 N2 #2      N4 #10        39    8     0      1.385    1.408   -0.023     0.134     3.435
 N3 #3      C1 #4         65   64     0      1.340    1.335    0.005     0.016     8.258
 C1 #4      C2 #5         64   37     0      1.406    1.379    0.027     0.296     6.161
 C1 #4      C6 #9         64   64     0      1.462    1.418    0.044     0.548     4.313
 C2 #5      C3 #6         37   37     0      1.409    1.374    0.035     0.450     5.573
 C2 #5      H1 #11        37    5     0      1.082    1.084   -0.002     0.002     5.306
 C3 #6      C4 #7         37   37     0      1.422    1.374    0.048     0.837     5.573
 C3 #6      H2 #12        37    5     0      1.091    1.084    0.007     0.017     5.306
 C4 #7      C5 #8         37   37     0      1.409    1.374    0.035     0.450     5.573
 C4 #7      H3 #13        37    5     0      1.091    1.084    0.007     0.017     5.306
 C5 #8      C6 #9         37   64     0      1.406    1.379    0.027     0.296     6.161
 C5 #8      H4 #14        37    5     0      1.082    1.084   -0.002     0.002     5.306
 N4 #10     H5 #15         8   23     0      1.013    1.019   -0.006     0.016     6.490
 N4 #10     H6 #16         8   23     0      1.013    1.019   -0.006     0.016     6.490

      TOTAL BOND STRAIN ENERGY =     3.1329


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    39   65   64    0     102.731    101.550      1.181      0.053      1.738
 N1   N2 #2      N3    65   39   65    0     118.335    116.898      1.437      0.065      1.462
 N1   N2 #2      N4    65   39    8    0     120.689    127.145     -6.456      1.009      1.057
 N3   N2 #2      N4    65   39    8    0     120.689    127.145     -6.456      1.009      1.057
 N2   N3 #3      C1    39   65   64    0     102.731    101.550      1.181      0.053      1.738
 N3   C1 #4      C2    65   64   37    0     129.600    134.844     -5.244      0.499      0.799
 N3   C1 #4      C6    65   64   64    0     108.016    113.570     -5.554      0.644      0.916
 C2   C1 #4      C6    37   64   64    0     122.383    136.087    -13.704      3.852      0.854
 C1   C2 #5      C3    64   37   37    0     114.348    112.567      1.781      0.029      0.423
 C1   C2 #5      H1    64   37    5    0     122.570    121.446      1.124      0.014      0.523
 C3   C2 #5      H1    37   37    5    0     123.082    120.571      2.511      0.076      0.563
 C2   C3 #6      C4    37   37   37    0     123.269    119.977      3.292      0.155      0.669
 C2   C3 #6      H2    37   37    5    0     118.400    120.571     -2.171      0.059      0.563
 C4   C3 #6      H2    37   37    5    0     118.331    120.571     -2.240      0.063      0.563
 C3   C4 #7      C5    37   37   37    0     123.269    119.977      3.292      0.155      0.669
 C3   C4 #7      H3    37   37    5    0     118.331    120.571     -2.240      0.063      0.563
 C5   C4 #7      H3    37   37    5    0     118.400    120.571     -2.171      0.059      0.563
 C4   C5 #8      C6    37   37   64    0     114.348    112.567      1.781      0.029      0.423
 C4   C5 #8      H4    37   37    5    0     123.082    120.571      2.511      0.076      0.563
 C6   C5 #8      H4    64   37    5    0     122.570    121.446      1.124      0.014      0.523
 N1   C6 #9      C1    65   64   64    0     108.016    113.570     -5.554      0.644      0.916
 N1   C6 #9      C5    65   64   37    0     129.600    134.844     -5.244      0.499      0.799
 C1   C6 #9      C5    64   64   37    0     122.383    136.087    -13.704      3.852      0.854
 N2   N4 #10     H5    39    8   23    0     107.747    111.820     -4.073      0.283      0.757
 N2   N4 #10     H6    39    8   23    0     107.747    111.820     -4.073      0.283      0.757
 H5   N4 #10     H6    23    8   23    0     106.940    105.998      0.942      0.012      0.595

     TOTAL ANGLE STRAIN ENERGY =    13.5515


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    39   65   64    0     102.731      1.181     -0.005     -0.008      0.528
 C6   N1 #1      N2    64   65   39    0     102.731      1.181      0.005      0.010      0.644
 N1   N2 #2      N3    65   39   65    0     118.335      1.437     -0.005     -0.013      0.706
 N3   N2 #2      N1    65   39   65    0     118.335      1.437     -0.005     -0.013      0.706
 N1   N2 #2      N4    65   39    8    0     120.689     -6.456     -0.005      0.024      0.300
 N4   N2 #2      N1     8   39   65    0     120.689     -6.456     -0.023      0.111      0.300
 N3   N2 #2      N4    65   39    8    0     120.689     -6.456     -0.005      0.024      0.300
 N4   N2 #2      N3     8   39   65    0     120.689     -6.456     -0.023      0.111      0.300
 N2   N3 #3      C1    39   65   64    0     102.731      1.181     -0.005     -0.008      0.528
 C1   N3 #3      N2    64   65   39    0     102.731      1.181      0.005      0.010      0.644
 N3   C1 #4      C2    65   64   37    0     129.600     -5.244      0.005     -0.021      0.300
 C2   C1 #4      N3    37   64   65    0     129.600     -5.244      0.027     -0.105      0.300
 N3   C1 #4      C6    65   64   64    0     108.016     -5.554      0.005     -0.029      0.403
 C6   C1 #4      N3    64   64   65    0     108.016     -5.554      0.044     -0.048      0.079
 C2   C1 #4      C6    37   64   64    0     122.383    -13.704      0.027     -0.253      0.277
 C6   C1 #4      C2    64   64   37    0     122.383    -13.704      0.044     -0.570      0.377
 C1   C2 #5      C3    64   37   37    0     114.348      1.781      0.027     -0.027     -0.229
 C3   C2 #5      C1    37   37   64    0     114.348      1.781      0.035     -0.036     -0.229
 C1   C2 #5      H1    64   37    5    0     122.570      1.124      0.027      0.027      0.364
 H1   C2 #5      C1     5   37   64    0     122.570      1.124     -0.002     -0.001      0.167
 C3   C2 #5      H1    37   37    5    0     123.082      2.511      0.035      0.055      0.250
 H1   C2 #5      C3     5   37   37    0     123.082      2.511     -0.002     -0.004      0.279
 C2   C3 #6      C4    37   37   37    0     123.269      3.292      0.035     -0.118     -0.411
 C4   C3 #6      C2    37   37   37    0     123.269      3.292      0.048     -0.163     -0.411
 C2   C3 #6      H2    37   37    5    0     118.400     -2.171      0.035     -0.047      0.250
 H2   C3 #6      C2     5   37   37    0     118.400     -2.171      0.007     -0.010      0.279
 C4   C3 #6      H2    37   37    5    0     118.331     -2.240      0.048     -0.067      0.250
 H2   C3 #6      C4     5   37   37    0     118.331     -2.240      0.007     -0.010      0.279
 C3   C4 #7      C5    37   37   37    0     123.269      3.292      0.048     -0.163     -0.411
 C5   C4 #7      C3    37   37   37    0     123.269      3.292      0.035     -0.118     -0.411
 C3   C4 #7      H3    37   37    5    0     118.331     -2.240      0.048     -0.067      0.250
 H3   C4 #7      C3     5   37   37    0     118.331     -2.240      0.007     -0.010      0.279
 C5   C4 #7      H3    37   37    5    0     118.400     -2.171      0.035     -0.047      0.250
 H3   C4 #7      C5     5   37   37    0     118.400     -2.171      0.007     -0.010      0.279
 C4   C5 #8      C6    37   37   64    0     114.348      1.781      0.035     -0.036     -0.229
 C6   C5 #8      C4    64   37   37    0     114.348      1.781      0.027     -0.027     -0.229
 C4   C5 #8      H4    37   37    5    0     123.082      2.511      0.035      0.055      0.250
 H4   C5 #8      C4     5   37   37    0     123.082      2.511     -0.002     -0.004      0.279
 C6   C5 #8      H4    64   37    5    0     122.570      1.124      0.027      0.027      0.364
 H4   C5 #8      C6     5   37   64    0     122.570      1.124     -0.002     -0.001      0.167
 N1   C6 #9      C1    65   64   64    0     108.016     -5.554      0.005     -0.029      0.403
 C1   C6 #9      N1    64   64   65    0     108.016     -5.554      0.044     -0.048      0.079
 N1   C6 #9      C5    65   64   37    0     129.600     -5.244      0.005     -0.021      0.300
 C5   C6 #9      N1    37   64   65    0     129.600     -5.244      0.027     -0.105      0.300
 C1   C6 #9      C5    64   64   37    0     122.383    -13.704      0.044     -0.570      0.377
 C5   C6 #9      C1    37   64   64    0     122.383    -13.704      0.027     -0.253      0.277
 N2   N4 #10     H5    39    8   23    0     107.747     -4.073     -0.023      0.070      0.300
 H5   N4 #10     N2    23    8   39    0     107.747     -4.073     -0.006      0.006      0.100
 N2   N4 #10     H6    39    8   23    0     107.747     -4.073     -0.023      0.070      0.300
 H6   N4 #10     N2    23    8   39    0     107.747     -4.073     -0.006      0.006      0.100
 H5   N4 #10     H6    23    8   23    0     106.940      0.942     -0.006     -0.003      0.190
 H6   N4 #10     H5    23    8   23    0     106.940      0.942     -0.006     -0.003      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.4599


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   N3   N4 #10        65 39 65  8         5.251       0.012      0.020
 N1   N2   N4   N3 #3         65 39  8 65        -5.375       0.013      0.020
 N3   N2   N4   N1 #1         65 39  8 65         5.375       0.013      0.020
 N3   C1   C2   C6 #9         65 64 37 64        -0.436       0.000      0.040
 N3   C1   C6   C2 #5         65 64 64 37         0.353       0.000      0.040
 C2   C1   C6   N3 #3         37 64 64 65        -0.398       0.000      0.040
 C1   C2   C3   H1 #11        64 37 37  5         0.000       0.000      0.012
 C1   C2   H1   C3 #6         64 37  5 37         0.000       0.000      0.012
 C3   C2   H1   C1 #4         37 37  5 64         0.000       0.000      0.012
 C2   C3   C4   H2 #12        37 37 37  5         0.000       0.000      0.015
 C2   C3   H2   C4 #7         37 37  5 37         0.000       0.000      0.015
 C4   C3   H2   C2 #5         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H3 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #6         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #14        37 37 64  5         0.000       0.000      0.012
 C4   C5   H4   C6 #9         37 37  5 64         0.000       0.000      0.012
 C6   C5   H4   C4 #7         64 37  5 37         0.000       0.000      0.012
 N1   C6   C1   C5 #8         65 64 64 37        -0.355       0.000      0.040
 N1   C6   C5   C1 #4         65 64 37 64         0.438       0.000      0.040
 C1   C6   C5   N1 #1         64 64 37 65        -0.399       0.000      0.040
 N2   N4   H5   H6 #16        39  8 23 23        59.623       0.000      0.000
 N2   N4   H6   H5 #15        39  8 23 23       -59.623       0.000      0.000
 H5   N4   H6   N2 #2         23  8 23 39        59.197       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0383


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C1       65  39  65  64     0       4.335     0.023   0.000   4.000   0.000
 N1   N2 #2      N4 #10     H5       65  39   8  23     0     144.406     0.000   0.000   0.000   0.000
 N1   N2 #2      N4 #10     H6       65  39   8  23     0      29.341     0.000   0.000   0.000   0.000
 N1   C6 #9      C1 #4      N3       65  64  64  65     0      -0.001     0.000   0.000   7.000   0.000
 N1   C6 #9      C1 #4      C2       65  64  64  37     0     179.581     0.000   0.000   7.000   0.000
 N1   C6 #9      C5 #8      C4       65  64  37  37     0    -179.603     0.000   0.000   7.000   0.000
 N1   C6 #9      C5 #8      H4       65  64  37   5     0       0.455     0.000   0.000   7.000   0.000
 N2   N1 #1      C6 #9      C1       39  65  64  64     0       2.335     0.012   0.000   7.000   0.000
 N2   N1 #1      C6 #9      C5       39  65  64  37     0    -178.125     0.007   0.000   7.000   0.000
 N2   N3 #3      C1 #4      C2       39  65  64  37     0     178.125     0.007   0.000   7.000   0.000
 N2   N3 #3      C1 #4      C6       39  65  64  64     0      -2.334     0.012   0.000   7.000   0.000
 N3   N2 #2      N1 #1      C6       65  39  65  64     0      -4.335     0.023   0.000   4.000   0.000
 N3   N2 #2      N4 #10     H5       65  39   8  23     0     -29.340     0.000   0.000   0.000   0.000
 N3   N2 #2      N4 #10     H6       65  39   8  23     0    -144.406     0.000   0.000   0.000   0.000
 N3   C1 #4      C2 #5      C3       65  64  37  37     0     179.603     0.000   0.000   7.000   0.000
 N3   C1 #4      C2 #5      H1       65  64  37   5     0      -0.453     0.000   0.000   7.000   0.000
 N3   C1 #4      C6 #9      C5       65  64  64  37     0    -179.581     0.000   0.000   7.000   0.000
 C1   N3 #3      N2 #2      N4       64  65  39   8     0     178.226     0.004   0.000   4.000   0.000
 C1   C2 #5      C3 #6      C4       64  37  37  37     0      -0.121     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H2       64  37  37   5     0     179.893     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      C4       64  64  37  37     0      -0.121     0.000   0.000   7.000   0.000
 C1   C6 #9      C5 #8      H4       64  64  37   5     0     179.936     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      C5       37  64  64  37     0       0.001     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H3       37  37  37   5     0    -179.986     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  64  64     0       0.120     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  64     0       0.122     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      H4       37  37  37   5     0    -179.935     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H1       37  37  37   5     0     179.936     0.000   0.000   7.000   0.000
 C5   C4 #7      C3 #6      H2       37  37  37   5     0     179.986     0.000   0.000   7.000   0.000
 C6   N1 #1      N2 #2      N4       64  65  39   8     0    -178.226     0.004   0.000   4.000   0.000
 C6   C1 #4      C2 #5      H1       64  64  37   5     0    -179.937     0.000   0.000   7.000   0.000
 C6   C5 #8      C4 #7      H3       64  37  37   5     0    -179.893     0.000   0.000   7.000   0.000
 H1   C2 #5      C3 #6      H2        5  37  37   5     0      -0.051     0.000   0.000   7.000   0.000
 H2   C3 #6      C4 #7      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C4 #7      C5 #8      H4        5  37  37   5     0       0.050     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0941


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -81.811    11.020    21.825   -10.805   -92.831     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #1       3.602    0.002    0.296   -0.294    7.231  4.055  0.068 
 C2 #5      N2 #2       3.476    0.112    0.512   -0.400  -10.435  4.095  0.069 
 C3 #6      N1 #1       4.085   -0.068    0.062   -0.129    8.513  4.055  0.068 
 C3 #6      N2 #2       4.379   -0.060    0.029   -0.089  -11.077  4.095  0.069 
 C3 #6      N3 #3       3.665   -0.023    0.240   -0.262    7.107  4.055  0.068 
 C4 #7      N1 #1       3.665   -0.023    0.240   -0.262    7.107  4.055  0.068 
 C4 #7      N2 #2       4.379   -0.060    0.029   -0.089  -11.077  4.095  0.069 
 C4 #7      N3 #3       4.085   -0.068    0.062   -0.129    8.513  4.055  0.068 
 C4 #7      C1 #4       2.770    4.319    6.280   -1.961   -3.826  4.193  0.068 
 C5 #8      N2 #2       3.476    0.112    0.512   -0.400  -10.435  4.095  0.069 
 C5 #8      N3 #3       3.602    0.002    0.296   -0.294    7.231  4.055  0.068 
 C5 #8      C2 #5       2.967    2.127    3.392   -1.266    1.857  4.193  0.068 
 C6 #9      C3 #6       2.770    4.319    6.280   -1.961   -3.826  4.193  0.068 
 N4 #10     C1 #4       3.420    0.194    0.654   -0.461  -18.010  4.115  0.069 
 N4 #10     C2 #5       4.765   -0.043    0.010   -0.053    8.989  4.115  0.069 
 N4 #10     C5 #8       4.765   -0.043    0.010   -0.053    8.989  4.115  0.069 
 N4 #10     C6 #9       3.420    0.194    0.654   -0.461  -18.010  4.115  0.069 
 H1 #11     N3 #3       2.845    0.183    0.439   -0.256   -9.122  3.563  0.030 
 H1 #11     C4 #7       3.480   -0.014    0.072   -0.086   -1.587  3.793  0.025 
 H1 #11     C5 #8       4.049   -0.021    0.011   -0.032   -1.823  3.793  0.025 
 H1 #11     C6 #9       3.505   -0.016    0.066   -0.082    3.035  3.793  0.025 
 H2 #12     C1 #4       3.362    0.002    0.110   -0.108    3.162  3.793  0.025 
 H2 #12     C5 #8       3.454   -0.011    0.079   -0.091   -1.599  3.793  0.025 
 H2 #12     C6 #9       3.859   -0.024    0.020   -0.044    3.680  3.793  0.025 
 H2 #12     H1 #11      2.518    0.036    0.162   -0.126    2.182  2.970  0.022 
 H3 #13     C1 #4       3.859   -0.024    0.020   -0.044    3.680  3.793  0.025 
 H3 #13     C2 #5       3.454   -0.011    0.079   -0.091   -1.599  3.793  0.025 
 H3 #13     C6 #9       3.362    0.002    0.110   -0.108    3.162  3.793  0.025 
 H3 #13     H2 #12      2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H4 #14     N1 #1       2.845    0.183    0.439   -0.256   -9.122  3.563  0.030 
 H4 #14     C1 #4       3.505   -0.016    0.066   -0.082    3.035  3.793  0.025 
 H4 #14     C2 #5       4.049   -0.021    0.011   -0.032   -1.823  3.793  0.025 
 H4 #14     C3 #6       3.480   -0.014    0.072   -0.086   -1.587  3.793  0.025 
 H4 #14     H3 #13      2.518    0.036    0.162   -0.126    2.182  2.970  0.022 
 H5 #15     N3 #3       2.441   -0.014    0.039   -0.053  -25.442  2.602  0.017 
 H5 #15     C1 #4       3.676   -0.026    0.012   -0.038    9.265  3.403  0.031 
 H6 #16     N1 #1       2.441   -0.014    0.039   -0.053  -25.442  2.602  0.017 
 H6 #16     C6 #9       3.676   -0.026    0.012   -0.038    9.265  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEKPIH

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           4           5
  EXOCYCLIC MULT BOND           9           8
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C1 #2        63    N2 #3        66    C2 #4        64
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        63    N3 #10        8    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16       23
 H7 #17       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C1 #2       C5A    N2 #3       N5B    C2 #4       C5B 
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       C5A    N3 #10      NR     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HNR 
 H7 #17      HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.452    C1 #2      0.037    N2 #3     -0.565    C2 #4      0.227
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.152    N3 #10    -0.869    H1 #11     0.150    H2 #12     0.150
 H3 #13     0.150    H4 #14     0.150    H5 #15     0.150    H6 #16     0.360
 H7 #17     0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N3 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.55143
 
 Bond Stretching          1.53253
 Angle Bending            1.32840
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.57474
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       26.21696
     vdW Attraction     -13.10958
     Net vdW             13.10738
 Electrostatic           -5.84214
 
     RMS gradient =  3.38E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         39   63     0      1.365    1.364    0.001     0.000     6.301
 N1 #1      C7 #9         39   63     0      1.370    1.364    0.006     0.017     6.301
 N1 #1      N3 #10        39    8     0      1.418    1.408    0.010     0.025     3.435
 C1 #2      N2 #3         63   66     0      1.316    1.313    0.003     0.005     8.326
 C1 #2      H1 #11        63    5     0      1.081    1.080    0.001     0.000     5.531
 N2 #3      C2 #4         66   64     0      1.375    1.369    0.006     0.013     4.456
 C2 #4      C3 #5         64   37     0      1.403    1.379    0.024     0.242     6.161
 C2 #4      C7 #9         64   63     0      1.395    1.377    0.018     0.152     7.118
 C3 #5      C4 #6         37   37     0      1.401    1.374    0.027     0.269     5.573
 C3 #5      H2 #12        37    5     0      1.085    1.084    0.001     0.000     5.306
 C4 #6      C5 #7         37   37     0      1.397    1.374    0.023     0.195     5.573
 C4 #6      H3 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #7      C6 #8         37   37     0      1.400    1.374    0.026     0.253     5.573
 C5 #7      H4 #14        37    5     0      1.088    1.084    0.004     0.008     5.306
 C6 #8      C7 #9         37   63     0      1.401    1.372    0.029     0.346     6.095
 C6 #8      H5 #15        37    5     0      1.084    1.084    0.000     0.000     5.306
 N3 #10     H6 #16         8   23     0      1.018    1.019   -0.001     0.000     6.490
 N3 #10     H7 #17         8   23     0      1.018    1.019   -0.001     0.000     6.490

      TOTAL BOND STRAIN ENERGY =     1.5325


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C7    63   39   63    0     108.451    109.599     -1.148      0.034      1.152
 C1   N1 #1      N3    63   39    8    0     125.666    124.868      0.798      0.014      1.000
 C7   N1 #1      N3    63   39    8    0     125.883    124.868      1.015      0.022      1.000
 N1   C1 #2      N2    39   63   66    0     111.749    110.865      0.884      0.017      1.012
 N1   C1 #2      H1    39   63    5    0     122.238    121.127      1.111      0.017      0.617
 N2   C1 #2      H1    66   63    5    0     126.012    125.134      0.878      0.011      0.643
 C1   N2 #3      C2    63   66   64    0     104.793    103.779      1.014      0.027      1.206
 N2   C2 #4      C3    66   64   37    0     129.404    130.337     -0.933      0.016      0.845
 N2   C2 #4      C7    66   64   63    0     111.346    111.621     -0.275      0.002      1.038
 C3   C2 #4      C7    37   64   63    0     119.250    117.966      1.284      0.032      0.906
 C2   C3 #5      C4    64   37   37    0     118.827    112.567      6.260      0.348      0.423
 C2   C3 #5      H2    64   37    5    0     120.009    121.446     -1.437      0.024      0.523
 C4   C3 #5      H2    37   37    5    0     121.163    120.571      0.592      0.004      0.563
 C3   C4 #6      C5    37   37   37    0     120.829    119.977      0.852      0.011      0.669
 C3   C4 #6      H3    37   37    5    0     119.381    120.571     -1.190      0.018      0.563
 C5   C4 #6      H3    37   37    5    0     119.790    120.571     -0.781      0.008      0.563
 C4   C5 #7      C6    37   37   37    0     121.286    119.977      1.309      0.025      0.669
 C4   C5 #7      H4    37   37    5    0     119.336    120.571     -1.235      0.019      0.563
 C6   C5 #7      H4    37   37    5    0     119.378    120.571     -1.193      0.018      0.563
 C5   C6 #8      C7    37   37   63    0     116.912    111.243      5.669      0.323      0.478
 C5   C6 #8      H5    37   37    5    0     121.149    120.571      0.578      0.004      0.563
 C7   C6 #8      H5    63   37    5    0     121.939    121.238      0.701      0.008      0.702
 N1   C7 #9      C2    39   63   64    0     103.661    107.255     -3.594      0.236      0.813
 N1   C7 #9      C6    39   63   37    0     133.444    132.046      1.398      0.043      1.011
 C2   C7 #9      C6    64   63   37    0     122.895    122.881      0.014      0.000      0.679
 N1   N3 #10     H6    39    8   23    0     110.611    111.820     -1.209      0.024      0.757
 N1   N3 #10     H7    39    8   23    0     110.611    111.820     -1.209      0.024      0.757
 H6   N3 #10     H7    23    8   23    0     106.205    105.998      0.207      0.001      0.595

     TOTAL ANGLE STRAIN ENERGY =     1.3284


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C7    63   39   63    0     108.451     -1.148      0.001     -0.001      0.469
 C7   N1 #1      C1    63   39   63    0     108.451     -1.148      0.006     -0.008      0.469
 C1   N1 #1      N3    63   39    8    0     125.666      0.798      0.001      0.001      0.300
 N3   N1 #1      C1     8   39   63    0     125.666      0.798      0.010      0.006      0.300
 C7   N1 #1      N3    63   39    8    0     125.883      1.015      0.006      0.005      0.300
 N3   N1 #1      C7     8   39   63    0     125.883      1.015      0.010      0.008      0.300
 N1   C1 #2      N2    39   63   66    0     111.749      0.884      0.001      0.001      0.436
 N2   C1 #2      N1    66   63   39    0     111.749      0.884      0.003      0.003      0.525
 N1   C1 #2      H1    39   63    5    0     122.238      1.111      0.001      0.002      0.654
 H1   C1 #2      N1     5   63   39    0     122.238      1.111      0.001      0.000      0.009
 N2   C1 #2      H1    66   63    5    0     126.012      0.878      0.003      0.003      0.464
 H1   C1 #2      N2     5   63   66    0     126.012      0.878      0.001      0.000      0.110
 C1   N2 #3      C2    63   66   64    0     104.793      1.014      0.003      0.002      0.213
 C2   N2 #3      C1    64   66   63    0     104.793      1.014      0.006     -0.003     -0.173
 N2   C2 #4      C3    66   64   37    0     129.404     -0.933      0.006     -0.005      0.300
 C3   C2 #4      N2    37   64   66    0     129.404     -0.933      0.024     -0.017      0.300
 N2   C2 #4      C7    66   64   63    0     111.346     -0.275      0.006      0.000      0.078
 C7   C2 #4      N2    63   64   66    0     111.346     -0.275      0.018     -0.002      0.171
 C3   C2 #4      C7    37   64   63    0     119.250      1.284      0.024      0.005      0.059
 C7   C2 #4      C3    63   64   37    0     119.250      1.284      0.018      0.017      0.299
 C2   C3 #5      C4    64   37   37    0     118.827      6.260      0.024     -0.086     -0.229
 C4   C3 #5      C2    37   37   64    0     118.827      6.260      0.027     -0.096     -0.229
 C2   C3 #5      H2    64   37    5    0     120.009     -1.437      0.024     -0.031      0.364
 H2   C3 #5      C2     5   37   64    0     120.009     -1.437      0.001      0.000      0.167
 C4   C3 #5      H2    37   37    5    0     121.163      0.592      0.027      0.010      0.250
 H2   C3 #5      C4     5   37   37    0     121.163      0.592      0.001      0.000      0.279
 C3   C4 #6      C5    37   37   37    0     120.829      0.852      0.027     -0.023     -0.411
 C5   C4 #6      C3    37   37   37    0     120.829      0.852      0.023     -0.020     -0.411
 C3   C4 #6      H3    37   37    5    0     119.381     -1.190      0.027     -0.020      0.250
 H3   C4 #6      C3     5   37   37    0     119.381     -1.190      0.004     -0.003      0.279
 C5   C4 #6      H3    37   37    5    0     119.790     -0.781      0.023     -0.011      0.250
 H3   C4 #6      C5     5   37   37    0     119.790     -0.781      0.004     -0.002      0.279
 C4   C5 #7      C6    37   37   37    0     121.286      1.309      0.023     -0.031     -0.411
 C6   C5 #7      C4    37   37   37    0     121.286      1.309      0.026     -0.035     -0.411
 C4   C5 #7      H4    37   37    5    0     119.336     -1.235      0.023     -0.018      0.250
 H4   C5 #7      C4     5   37   37    0     119.336     -1.235      0.004     -0.004      0.279
 C6   C5 #7      H4    37   37    5    0     119.378     -1.193      0.026     -0.019      0.250
 H4   C5 #7      C6     5   37   37    0     119.378     -1.193      0.004     -0.004      0.279
 C5   C6 #8      C7    37   37   63    0     116.912      5.669      0.026     -0.064     -0.173
 C7   C6 #8      C5    63   37   37    0     116.912      5.669      0.029     -0.089     -0.215
 C5   C6 #8      H5    37   37    5    0     121.149      0.578      0.026      0.009      0.250
 H5   C6 #8      C5     5   37   37    0     121.149      0.578      0.000      0.000      0.279
 C7   C6 #8      H5    63   37    5    0     121.939      0.701      0.029      0.022      0.434
 H5   C6 #8      C7     5   37   63    0     121.939      0.701      0.000      0.000      0.216
 N1   C7 #9      C2    39   63   64    0     103.661     -3.594      0.006     -0.024      0.422
 C2   C7 #9      N1    64   63   39    0     103.661     -3.594      0.018     -0.065      0.409
 N1   C7 #9      C6    39   63   37    0     133.444      1.398      0.006      0.011      0.523
 C6   C7 #9      N1    37   63   39    0     133.444      1.398      0.029      0.018      0.178
 C2   C7 #9      C6    64   63   37    0     122.895      0.014      0.018      0.000      0.497
 C6   C7 #9      C2    37   63   64    0     122.895      0.014      0.029      0.000     -0.045
 N1   N3 #10     H6    39    8   23    0     110.611     -1.209      0.010     -0.009      0.300
 H6   N3 #10     N1    23    8   39    0     110.611     -1.209     -0.001      0.000      0.100
 N1   N3 #10     H7    39    8   23    0     110.611     -1.209      0.010     -0.009      0.300
 H7   N3 #10     N1    23    8   39    0     110.611     -1.209     -0.001      0.000      0.100
 H6   N3 #10     H7    23    8   23    0     106.205      0.207     -0.001      0.000      0.190
 H7   N3 #10     H6    23    8   23    0     106.205      0.207     -0.001      0.000      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5747


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C7   N3 #10        63 39 63  8         0.000       0.000      0.020
 C1   N1   N3   C7 #9         63 39  8 63         0.000       0.000      0.020
 C7   N1   N3   C1 #2         63 39  8 63         0.000       0.000      0.020
 N1   C1   N2   H1 #11        39 63 66  5         0.000       0.000      0.068
 N1   C1   H1   N2 #3         39 63  5 66         0.000       0.000      0.068
 N2   C1   H1   N1 #1         66 63  5 39         0.000       0.000      0.068
 N2   C2   C3   C7 #9         66 64 37 63         0.000       0.000      0.040
 N2   C2   C7   C3 #5         66 64 63 37         0.000       0.000      0.040
 C3   C2   C7   N2 #3         37 64 63 66         0.000       0.000      0.040
 C2   C3   C4   H2 #12        64 37 37  5         0.000       0.000      0.012
 C2   C3   H2   C4 #6         64 37  5 37         0.000       0.000      0.012
 C4   C3   H2   C2 #4         37 37  5 64         0.000       0.000      0.012
 C3   C4   C5   H3 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #7         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #5         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #14        37 37 37  5         0.000       0.000      0.015
 C4   C5   H4   C6 #8         37 37  5 37         0.000       0.000      0.015
 C6   C5   H4   C4 #6         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H5 #15        37 37 63  5         0.000       0.000      0.008
 C5   C6   H5   C7 #9         37 37  5 63         0.000       0.000      0.008
 C7   C6   H5   C5 #7         63 37  5 37         0.000       0.000      0.008
 N1   C7   C2   C6 #8         39 63 64 37         0.000       0.000      0.010
 N1   C7   C6   C2 #4         39 63 37 64         0.000       0.000      0.010
 C2   C7   C6   N1 #1         64 63 37 39         0.000       0.000      0.010
 N1   N3   H6   H7 #17        39  8 23 23        56.210       0.000      0.000
 N1   N3   H7   H6 #16        39  8 23 23       -56.210       0.000      0.000
 H6   N3   H7   N1 #1         23  8 23 39        54.103       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       39  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C7 #9      C2 #4      N2       39  63  64  66     0       0.000     0.000   0.000   7.000   0.000
 N1   C7 #9      C2 #4      C3       39  63  64  37     0    -180.000     0.000   0.000   7.000   0.000
 N1   C7 #9      C6 #8      C5       39  63  37  37     0     180.000     0.000   0.000   7.000   0.000
 N1   C7 #9      C6 #8      H5       39  63  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #1      C7 #9      C2       63  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 C1   N1 #1      C7 #9      C6       63  39  63  37     0     180.000     0.000   0.000   4.000   0.000
 C1   N1 #1      N3 #10     H6       63  39   8  23     0    -121.306     0.000   0.000   0.000   0.000
 C1   N1 #1      N3 #10     H7       63  39   8  23     0     121.306     0.000   0.000   0.000   0.000
 C1   N2 #3      C2 #4      C3       63  66  64  37     0     180.000     0.000   0.000   7.000   0.000
 C1   N2 #3      C2 #4      C7       63  66  64  63     0       0.000     0.000   0.000   7.000   0.000
 N2   C1 #2      N1 #1      C7       66  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 N2   C1 #2      N1 #1      N3       66  63  39   8     0     180.000     0.000   0.000   4.000   0.000
 N2   C2 #4      C3 #5      C4       66  64  37  37     0     180.000     0.000   0.000   7.000   0.000
 N2   C2 #4      C3 #5      H2       66  64  37   5     0       0.001     0.000   0.000   7.000   0.000
 N2   C2 #4      C7 #9      C6       66  64  63  37     0    -180.000     0.000   0.000   7.000   0.000
 C2   N2 #3      C1 #2      H1       64  66  63   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       64  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H3       64  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C7 #9      N1 #1      N3       64  63  39   8     0    -180.000     0.000   0.000   4.000   0.000
 C2   C7 #9      C6 #8      C5       64  63  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C2   C7 #9      C6 #8      H5       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C3   C2 #4      C7 #9      C6       37  64  63  37     0       0.001     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      C7       37  37  64  63     0      -0.001     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C7       37  37  37  63     0       0.001     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H2       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C7 #9      N1 #1      N3       37  63  39   8     0       0.000     0.000   0.000   4.000   0.000
 C7   N1 #1      C1 #2      H1       63  39  63   5     0    -180.000     0.000   0.000   4.000   0.000
 C7   N1 #1      N3 #10     H6       63  39   8  23     0      58.693     0.000   0.000   0.000   0.000
 C7   N1 #1      N3 #10     H7       63  39   8  23     0     -58.694     0.000   0.000   0.000   0.000
 C7   C2 #4      C3 #5      H2       63  64  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      H4       63  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 N3   N1 #1      C1 #2      H1        8  39  63   5     0       0.000     0.000   0.000   4.000   0.000
 H2   C3 #5      C4 #6      H3        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H3   C4 #6      C5 #7      H4        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H4   C5 #7      C6 #8      H5        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     7.265    13.107    26.217   -13.110    -5.842     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      N1 #1       3.508    0.083    0.460   -0.377   -4.748  4.095  0.069 
 C3 #5      C1 #2       3.510    0.160    0.591   -0.431   -0.383  4.193  0.068 
 C4 #6      N1 #1       4.097   -0.069    0.068   -0.137   -5.432  4.095  0.069 
 C4 #6      C1 #2       4.499   -0.058    0.027   -0.086   -0.400  4.193  0.068 
 C4 #6      N2 #3       3.735   -0.053    0.130   -0.183    5.579  3.955  0.063 
 C5 #7      N1 #1       3.727   -0.031    0.224   -0.255   -4.472  4.095  0.069 
 C5 #7      C1 #2       4.531   -0.057    0.025   -0.082   -0.397  4.193  0.068 
 C5 #7      N2 #3       4.154   -0.058    0.033   -0.091    6.697  3.955  0.063 
 C5 #7      C2 #4       2.793    3.986    5.846   -1.860   -2.986  4.193  0.068 
 C6 #8      C1 #2       3.605    0.072    0.435   -0.363   -0.373  4.193  0.068 
 C6 #8      N2 #3       3.618   -0.033    0.192   -0.225    5.757  3.955  0.063 
 C6 #8      C3 #5       2.841    3.365    5.033   -1.668    1.938  4.193  0.068 
 C7 #9      C4 #6       2.760    4.469    6.476   -2.006    2.016  4.193  0.068 
 N3 #10     N2 #3       3.580   -0.049    0.170   -0.220   33.703  3.850  0.068 
 N3 #10     C2 #4       3.560    0.057    0.412   -0.355  -13.620  4.115  0.069 
 N3 #10     C5 #7       4.538   -0.053    0.019   -0.073    9.435  4.115  0.069 
 N3 #10     C6 #8       3.168    0.754    1.509   -0.755   10.090  4.115  0.069 
 H1 #11     C2 #4       3.187    0.053    0.205   -0.152    2.622  3.793  0.025 
 H1 #11     C7 #9       3.247    0.030    0.166   -0.135   -1.718  3.793  0.025 
 H1 #11     N3 #10      2.779    0.376    0.711   -0.334  -11.476  3.667  0.028 
 H2 #12     C1 #2       4.037   -0.022    0.011   -0.033    0.445  3.793  0.025 
 H2 #12     N2 #3       2.821    0.078    0.290   -0.212   -7.355  3.368  0.034 
 H2 #12     C5 #7       3.420   -0.007    0.089   -0.097   -1.615  3.793  0.025 
 H2 #12     C6 #8       3.926   -0.023    0.016   -0.039   -1.879  3.793  0.025 
 H2 #12     C7 #9       3.398   -0.004    0.097   -0.101   -1.642  3.793  0.025 
 H3 #13     C2 #4       3.399   -0.004    0.096   -0.100    2.461  3.793  0.025 
 H3 #13     C6 #8       3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H3 #13     C7 #9       3.847   -0.024    0.020   -0.045   -1.938  3.793  0.025 
 H3 #13     H2 #12      2.496    0.046    0.180   -0.134    2.201  2.970  0.022 
 H4 #14     C2 #4       3.881   -0.024    0.018   -0.042    2.879  3.793  0.025 
 H4 #14     C3 #5       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #14     C7 #9       3.380   -0.001    0.103   -0.104   -1.651  3.793  0.025 
 H4 #14     H3 #13      2.470    0.059    0.202   -0.143    2.224  2.970  0.022 
 H5 #15     N1 #1       2.918    0.158    0.393   -0.236    5.692  3.633  0.028 
 H5 #15     C2 #4       3.440   -0.010    0.083   -0.093    2.432  3.793  0.025 
 H5 #15     C3 #5       3.926   -0.023    0.016   -0.039   -1.879  3.793  0.025 
 H5 #15     C4 #6       3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H5 #15     N3 #10      3.033    0.087    0.277   -0.190  -14.039  3.667  0.028 
 H5 #15     H4 #14      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H6 #16     C1 #2       3.139   -0.020    0.086   -0.106    1.026  3.403  0.031 
 H6 #16     C6 #8       3.164   -0.022    0.078   -0.101   -5.579  3.403  0.031 
 H6 #16     C7 #9       2.774    0.132    0.368   -0.236   -4.813  3.403  0.031 
 H6 #16     H5 #15      2.840   -0.021    0.017   -0.038    6.204  2.792  0.021 
 H7 #17     C1 #2       3.139   -0.020    0.086   -0.106    1.026  3.403  0.031 
 H7 #17     C6 #8       3.164   -0.022    0.078   -0.101   -5.579  3.403  0.031 
 H7 #17     C7 #9       2.774    0.132    0.368   -0.236   -4.813  3.403  0.031 
 H7 #17     H5 #15      2.840   -0.021    0.017   -0.038    6.204  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SELFIY

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  3 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    O1 #2         6    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    C13 #15      37    C14 #16      37
 C15 #17      37    C16 #18      37    C17 #19      37    C18 #20      37
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5    H11 #31       5    H12 #32       5
 H13 #33       5    H14 #34       5    H15 #35       5    H23 #36      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     O1 #2       -O-    C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     C13 #15     CB     C14 #16     CB  
 C15 #17     CB     C16 #18     CB     C17 #19     CB     C18 #20     CB  
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC     H11 #31     HC     H12 #32     HC  
 H13 #33     HC     H14 #34     HC     H15 #35     HC     H23 #36     HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.960    O1 #2     -0.697    C1 #3     -0.221    C2 #4     -0.150
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.221    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 C11 #13   -0.150    C12 #14   -0.150    C13 #15   -0.221    C14 #16   -0.150
 C15 #17   -0.150    C16 #18   -0.150    C17 #19   -0.150    C18 #20   -0.150
 H1 #21     0.150    H2 #22     0.150    H3 #23     0.150    H4 #24     0.150
 H5 #25     0.150    H6 #26     0.150    H7 #27     0.150    H8 #28     0.150
 H9 #29     0.150    H10 #30    0.150    H11 #31    0.150    H12 #32    0.150
 H13 #33    0.150    H14 #34    0.150    H15 #35    0.150    H23 #36    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    C13 #15    0.000    C14 #16    0.000
 C15 #17    0.000    C16 #18    0.000    C17 #19    0.000    C18 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000    H11 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H15 #35    0.000    H23 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     77.47071
 
 Bond Stretching          6.31205
 Angle Bending            3.84257
 Out-of-Plane Bending     0.00421
 Stretch-Bend            -1.33192
 Bond Torsion
     Rotatable Bonds      0.14585
     Ring Bonds           0.01686
     Total Torsion        0.16271
 Nonbonded
     vdW Repulsion       82.89999
     vdW Attraction     -41.69453
     Net vdW             41.20545
 Electrostatic           27.27564
 
     RMS gradient =  4.48E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     O1 #2         19    6     0      1.657    1.660   -0.003     0.003     4.661
 SI1 #1     C1 #3         19   37     0      1.860    1.809    0.051     0.516     3.072
 SI1 #1     C7 #9         19   37     0      1.860    1.809    0.051     0.527     3.072
 SI1 #1     C13 #15       19   37     0      1.854    1.809    0.045     0.416     3.072
 O1 #2      H23 #36        6   21     0      0.969    0.972   -0.003     0.004     7.794
 C1 #3      C2 #4         37   37     0      1.409    1.374    0.035     0.448     5.573
 C1 #3      C6 #8         37   37     0      1.409    1.374    0.035     0.451     5.573
 C2 #4      C3 #5         37   37     0      1.398    1.374    0.024     0.218     5.573
 C2 #4      H1 #21        37    5     0      1.090    1.084    0.006     0.013     5.306
 C3 #5      C4 #6         37   37     0      1.392    1.374    0.018     0.121     5.573
 C3 #5      H2 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #6      C5 #7         37   37     0      1.392    1.374    0.018     0.120     5.573
 C4 #6      H3 #23        37    5     0      1.087    1.084    0.003     0.002     5.306
 C5 #7      C6 #8         37   37     0      1.398    1.374    0.024     0.215     5.573
 C5 #7      H4 #24        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #8      H5 #25        37    5     0      1.090    1.084    0.006     0.015     5.306
 C7 #9      C8 #10        37   37     0      1.408    1.374    0.034     0.435     5.573
 C7 #9      C12 #14       37   37     0      1.410    1.374    0.036     0.489     5.573
 C8 #10     C9 #11        37   37     0      1.398    1.374    0.024     0.224     5.573
 C8 #10     H6 #26        37    5     0      1.090    1.084    0.006     0.014     5.306
 C9 #11     C10 #12       37   37     0      1.391    1.374    0.017     0.117     5.573
 C9 #11     H7 #27        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #12    C11 #13       37   37     0      1.391    1.374    0.017     0.114     5.573
 C10 #12    H8 #28        37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #13    C12 #14       37   37     0      1.398    1.374    0.024     0.218     5.573
 C11 #13    H9 #29        37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #14    H10 #30       37    5     0      1.090    1.084    0.006     0.015     5.306
 C13 #15    C14 #16       37   37     0      1.409    1.374    0.035     0.448     5.573
 C13 #15    C18 #20       37   37     0      1.408    1.374    0.034     0.444     5.573
 C14 #16    C15 #17       37   37     0      1.398    1.374    0.024     0.217     5.573
 C14 #16    H11 #31       37    5     0      1.090    1.084    0.006     0.015     5.306
 C15 #17    C16 #18       37   37     0      1.391    1.374    0.017     0.118     5.573
 C15 #17    H12 #32       37    5     0      1.087    1.084    0.003     0.003     5.306
 C16 #18    C17 #19       37   37     0      1.392    1.374    0.018     0.120     5.573
 C16 #18    H13 #33       37    5     0      1.086    1.084    0.002     0.002     5.306
 C17 #19    C18 #20       37   37     0      1.398    1.374    0.024     0.221     5.573
 C17 #19    H14 #34       37    5     0      1.087    1.084    0.003     0.003     5.306
 C18 #20    H15 #35       37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     6.3120


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     C1     6   19   37    0     109.342    108.096      1.246      0.029      0.870
 O1   SI1 #1     C7     6   19   37    0     107.709    108.096     -0.387      0.003      0.870
 O1   SI1 #1     C13    6   19   37    0     110.477    108.096      2.381      0.106      0.870
 C1   SI1 #1     C7    37   19   37    0     109.935    105.045      4.890      0.368      0.726
 C1   SI1 #1     C13   37   19   37    0     108.571    105.045      3.526      0.193      0.726
 C7   SI1 #1     C13   37   19   37    0     110.795    105.045      5.750      0.505      0.726
 SI1  O1 #2      H23   19    6   21    0     114.699    118.204     -3.505      0.165      0.597
 SI1  C1 #3      C2    19   37   37    0     122.004    125.278     -3.274      0.159      0.660
 SI1  C1 #3      C6    19   37   37    0     120.358    125.278     -4.920      0.362      0.660
 C2   C1 #3      C6    37   37   37    0     117.637    119.977     -2.340      0.082      0.669
 C1   C2 #4      C3    37   37   37    0     121.116    119.977      1.139      0.019      0.669
 C1   C2 #4      H1    37   37    5    0     120.894    120.571      0.323      0.001      0.563
 C3   C2 #4      H1    37   37    5    0     117.990    120.571     -2.581      0.084      0.563
 C2   C3 #5      C4    37   37   37    0     120.162    119.977      0.185      0.001      0.669
 C2   C3 #5      H2    37   37    5    0     119.883    120.571     -0.688      0.006      0.563
 C4   C3 #5      H2    37   37    5    0     119.955    120.571     -0.616      0.005      0.563
 C3   C4 #6      C5    37   37   37    0     119.799    119.977     -0.178      0.000      0.669
 C3   C4 #6      H3    37   37    5    0     120.114    120.571     -0.457      0.003      0.563
 C5   C4 #6      H3    37   37    5    0     120.086    120.571     -0.485      0.003      0.563
 C4   C5 #7      C6    37   37   37    0     120.135    119.977      0.158      0.000      0.669
 C4   C5 #7      H4    37   37    5    0     120.010    120.571     -0.561      0.004      0.563
 C6   C5 #7      H4    37   37    5    0     119.854    120.571     -0.717      0.006      0.563
 C1   C6 #8      C5    37   37   37    0     121.148    119.977      1.171      0.020      0.669
 C1   C6 #8      H5    37   37    5    0     120.614    120.571      0.043      0.000      0.563
 C5   C6 #8      H5    37   37    5    0     118.237    120.571     -2.334      0.068      0.563
 SI1  C7 #9      C8    19   37   37    0     121.741    125.278     -3.537      0.185      0.660
 SI1  C7 #9      C12   19   37   37    0     120.735    125.278     -4.543      0.308      0.660
 C8   C7 #9      C12   37   37   37    0     117.509    119.977     -2.468      0.091      0.669
 C7   C8 #10     C9    37   37   37    0     121.163    119.977      1.186      0.020      0.669
 C7   C8 #10     H6    37   37    5    0     121.025    120.571      0.454      0.003      0.563
 C9   C8 #10     H6    37   37    5    0     117.811    120.571     -2.760      0.096      0.563
 C8   C9 #11     C10   37   37   37    0     120.214    119.977      0.237      0.001      0.669
 C8   C9 #11     H7    37   37    5    0     119.794    120.571     -0.777      0.008      0.563
 C10  C9 #11     H7    37   37    5    0     119.992    120.571     -0.579      0.004      0.563
 C9   C10 #12    C11   37   37   37    0     119.765    119.977     -0.212      0.001      0.669
 C9   C10 #12    H8    37   37    5    0     120.090    120.571     -0.481      0.003      0.563
 C11  C10 #12    H8    37   37    5    0     120.145    120.571     -0.426      0.002      0.563
 C10  C11 #13    C12   37   37   37    0     120.127    119.977      0.150      0.000      0.669
 C10  C11 #13    H9    37   37    5    0     119.954    120.571     -0.617      0.005      0.563
 C12  C11 #13    H9    37   37    5    0     119.920    120.571     -0.651      0.005      0.563
 C7   C12 #14    C11   37   37   37    0     121.218    119.977      1.241      0.022      0.669
 C7   C12 #14    H10   37   37    5    0     120.877    120.571      0.306      0.001      0.563
 C11  C12 #14    H10   37   37    5    0     117.904    120.571     -2.667      0.089      0.563
 SI1  C13 #15    C14   19   37   37    0     120.715    125.278     -4.563      0.311      0.660
 SI1  C13 #15    C18   19   37   37    0     121.683    125.278     -3.595      0.192      0.660
 C14  C13 #15    C18   37   37   37    0     117.601    119.977     -2.376      0.084      0.669
 C13  C14 #16    C15   37   37   37    0     121.185    119.977      1.208      0.021      0.669
 C13  C14 #16    H11   37   37    5    0     120.567    120.571     -0.004      0.000      0.563
 C15  C14 #16    H11   37   37    5    0     118.248    120.571     -2.323      0.068      0.563
 C14  C15 #17    C16   37   37   37    0     120.129    119.977      0.152      0.000      0.669
 C14  C15 #17    H12   37   37    5    0     119.839    120.571     -0.732      0.007      0.563
 C16  C15 #17    H12   37   37    5    0     120.032    120.571     -0.539      0.004      0.563
 C15  C16 #18    C17   37   37   37    0     119.781    119.977     -0.196      0.001      0.669
 C15  C16 #18    H13   37   37    5    0     120.102    120.571     -0.469      0.003      0.563
 C17  C16 #18    H13   37   37    5    0     120.117    120.571     -0.454      0.003      0.563
 C16  C17 #19    C18   37   37   37    0     120.172    119.977      0.195      0.001      0.669
 C16  C17 #19    H14   37   37    5    0     119.969    120.571     -0.602      0.004      0.563
 C18  C17 #19    H14   37   37    5    0     119.859    120.571     -0.712      0.006      0.563
 C13  C18 #20    C17   37   37   37    0     121.133    119.977      1.156      0.019      0.669
 C13  C18 #20    H15   37   37    5    0     120.863    120.571      0.292      0.001      0.563
 C17  C18 #20    H15   37   37    5    0     118.004    120.571     -2.567      0.083      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.8426


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     C1     6   19   37    0     109.342      1.246     -0.003     -0.003      0.300
 C1   SI1 #1     O1    37   19    6    0     109.342      1.246      0.051      0.048      0.300
 O1   SI1 #1     C7     6   19   37    0     107.709     -0.387     -0.003      0.001      0.300
 C7   SI1 #1     O1    37   19    6    0     107.709     -0.387      0.051     -0.015      0.300
 O1   SI1 #1     C13    6   19   37    0     110.477      2.381     -0.003     -0.005      0.300
 C13  SI1 #1     O1    37   19    6    0     110.477      2.381      0.045      0.081      0.300
 C1   SI1 #1     C7    37   19   37    0     109.935      4.890      0.051      0.187      0.300
 C7   SI1 #1     C1    37   19   37    0     109.935      4.890      0.051      0.189      0.300
 C1   SI1 #1     C13   37   19   37    0     108.571      3.526      0.051      0.135      0.300
 C13  SI1 #1     C1    37   19   37    0     108.571      3.526      0.045      0.121      0.300
 C7   SI1 #1     C13   37   19   37    0     110.795      5.750      0.051      0.222      0.300
 C13  SI1 #1     C7    37   19   37    0     110.795      5.750      0.045      0.197      0.300
 SI1  O1 #2      H23   19    6   21    0     114.699     -3.505     -0.003      0.009      0.350
 H23  O1 #2      SI1   21    6   19    0     114.699     -3.505     -0.003      0.001      0.050
 SI1  C1 #3      C2    19   37   37    0     122.004     -3.274      0.051     -0.209      0.500
 C2   C1 #3      SI1   37   37   19    0     122.004     -3.274      0.035     -0.085      0.300
 SI1  C1 #3      C6    19   37   37    0     120.358     -4.920      0.051     -0.314      0.500
 C6   C1 #3      SI1   37   37   19    0     120.358     -4.920      0.035     -0.129      0.300
 C2   C1 #3      C6    37   37   37    0     117.637     -2.340      0.035      0.084     -0.411
 C6   C1 #3      C2    37   37   37    0     117.637     -2.340      0.035      0.084     -0.411
 C1   C2 #4      C3    37   37   37    0     121.116      1.139      0.035     -0.041     -0.411
 C3   C2 #4      C1    37   37   37    0     121.116      1.139      0.024     -0.028     -0.411
 C1   C2 #4      H1    37   37    5    0     120.894      0.323      0.035      0.007      0.250
 H1   C2 #4      C1     5   37   37    0     120.894      0.323      0.006      0.001      0.279
 C3   C2 #4      H1    37   37    5    0     117.990     -2.581      0.024     -0.039      0.250
 H1   C2 #4      C3     5   37   37    0     117.990     -2.581      0.006     -0.011      0.279
 C2   C3 #5      C4    37   37   37    0     120.162      0.185      0.024     -0.005     -0.411
 C4   C3 #5      C2    37   37   37    0     120.162      0.185      0.018     -0.003     -0.411
 C2   C3 #5      H2    37   37    5    0     119.883     -0.688      0.024     -0.010      0.250
 H2   C3 #5      C2     5   37   37    0     119.883     -0.688      0.003     -0.001      0.279
 C4   C3 #5      H2    37   37    5    0     119.955     -0.616      0.018     -0.007      0.250
 H2   C3 #5      C4     5   37   37    0     119.955     -0.616      0.003     -0.001      0.279
 C3   C4 #6      C5    37   37   37    0     119.799     -0.178      0.018      0.003     -0.411
 C5   C4 #6      C3    37   37   37    0     119.799     -0.178      0.018      0.003     -0.411
 C3   C4 #6      H3    37   37    5    0     120.114     -0.457      0.018     -0.005      0.250
 H3   C4 #6      C3     5   37   37    0     120.114     -0.457      0.003     -0.001      0.279
 C5   C4 #6      H3    37   37    5    0     120.086     -0.485      0.018     -0.005      0.250
 H3   C4 #6      C5     5   37   37    0     120.086     -0.485      0.003     -0.001      0.279
 C4   C5 #7      C6    37   37   37    0     120.135      0.158      0.018     -0.003     -0.411
 C6   C5 #7      C4    37   37   37    0     120.135      0.158      0.024     -0.004     -0.411
 C4   C5 #7      H4    37   37    5    0     120.010     -0.561      0.018     -0.006      0.250
 H4   C5 #7      C4     5   37   37    0     120.010     -0.561      0.003     -0.001      0.279
 C6   C5 #7      H4    37   37    5    0     119.854     -0.717      0.024     -0.011      0.250
 H4   C5 #7      C6     5   37   37    0     119.854     -0.717      0.003     -0.001      0.279
 C1   C6 #8      C5    37   37   37    0     121.148      1.171      0.035     -0.042     -0.411
 C5   C6 #8      C1    37   37   37    0     121.148      1.171      0.024     -0.029     -0.411
 C1   C6 #8      H5    37   37    5    0     120.614      0.043      0.035      0.001      0.250
 H5   C6 #8      C1     5   37   37    0     120.614      0.043      0.006      0.000      0.279
 C5   C6 #8      H5    37   37    5    0     118.237     -2.334      0.024     -0.035      0.250
 H5   C6 #8      C5     5   37   37    0     118.237     -2.334      0.006     -0.010      0.279
 SI1  C7 #9      C8    19   37   37    0     121.741     -3.537      0.051     -0.228      0.500
 C8   C7 #9      SI1   37   37   19    0     121.741     -3.537      0.034     -0.091      0.300
 SI1  C7 #9      C12   19   37   37    0     120.735     -4.543      0.051     -0.293      0.500
 C12  C7 #9      SI1   37   37   19    0     120.735     -4.543      0.036     -0.124      0.300
 C8   C7 #9      C12   37   37   37    0     117.509     -2.468      0.034      0.087     -0.411
 C12  C7 #9      C8    37   37   37    0     117.509     -2.468      0.036      0.092     -0.411
 C7   C8 #10     C9    37   37   37    0     121.163      1.186      0.034     -0.042     -0.411
 C9   C8 #10     C7    37   37   37    0     121.163      1.186      0.024     -0.030     -0.411
 C7   C8 #10     H6    37   37    5    0     121.025      0.454      0.034      0.010      0.250
 H6   C8 #10     C7     5   37   37    0     121.025      0.454      0.006      0.002      0.279
 C9   C8 #10     H6    37   37    5    0     117.811     -2.760      0.024     -0.042      0.250
 H6   C8 #10     C9     5   37   37    0     117.811     -2.760      0.006     -0.012      0.279
 C8   C9 #11     C10   37   37   37    0     120.214      0.237      0.024     -0.006     -0.411
 C10  C9 #11     C8    37   37   37    0     120.214      0.237      0.017     -0.004     -0.411
 C8   C9 #11     H7    37   37    5    0     119.794     -0.777      0.024     -0.012      0.250
 H7   C9 #11     C8     5   37   37    0     119.794     -0.777      0.003     -0.002      0.279
 C10  C9 #11     H7    37   37    5    0     119.992     -0.579      0.017     -0.006      0.250
 H7   C9 #11     C10    5   37   37    0     119.992     -0.579      0.003     -0.001      0.279
 C9   C10 #12    C11   37   37   37    0     119.765     -0.212      0.017      0.004     -0.411
 C11  C10 #12    C9    37   37   37    0     119.765     -0.212      0.017      0.004     -0.411
 C9   C10 #12    H8    37   37    5    0     120.090     -0.481      0.017     -0.005      0.250
 H8   C10 #12    C9     5   37   37    0     120.090     -0.481      0.003     -0.001      0.279
 C11  C10 #12    H8    37   37    5    0     120.145     -0.426      0.017     -0.005      0.250
 H8   C10 #12    C11    5   37   37    0     120.145     -0.426      0.003     -0.001      0.279
 C10  C11 #13    C12   37   37   37    0     120.127      0.150      0.017     -0.003     -0.411
 C12  C11 #13    C10   37   37   37    0     120.127      0.150      0.024     -0.004     -0.411
 C10  C11 #13    H9    37   37    5    0     119.954     -0.617      0.017     -0.007      0.250
 H9   C11 #13    C10    5   37   37    0     119.954     -0.617      0.003     -0.001      0.279
 C12  C11 #13    H9    37   37    5    0     119.920     -0.651      0.024     -0.010      0.250
 H9   C11 #13    C12    5   37   37    0     119.920     -0.651      0.003     -0.001      0.279
 C7   C12 #14    C11   37   37   37    0     121.218      1.241      0.036     -0.046     -0.411
 C11  C12 #14    C7    37   37   37    0     121.218      1.241      0.024     -0.031     -0.411
 C7   C12 #14    H10   37   37    5    0     120.877      0.306      0.036      0.007      0.250
 H10  C12 #14    C7     5   37   37    0     120.877      0.306      0.006      0.001      0.279
 C11  C12 #14    H10   37   37    5    0     117.904     -2.667      0.024     -0.040      0.250
 H10  C12 #14    C11    5   37   37    0     117.904     -2.667      0.006     -0.012      0.279
 SI1  C13 #15    C14   19   37   37    0     120.715     -4.563      0.045     -0.260      0.500
 C14  C13 #15    SI1   37   37   19    0     120.715     -4.563      0.035     -0.119      0.300
 SI1  C13 #15    C18   19   37   37    0     121.683     -3.595      0.045     -0.205      0.500
 C18  C13 #15    SI1   37   37   19    0     121.683     -3.595      0.034     -0.093      0.300
 C14  C13 #15    C18   37   37   37    0     117.601     -2.376      0.035      0.085     -0.411
 C18  C13 #15    C14   37   37   37    0     117.601     -2.376      0.034      0.084     -0.411
 C13  C14 #16    C15   37   37   37    0     121.185      1.208      0.035     -0.043     -0.411
 C15  C14 #16    C13   37   37   37    0     121.185      1.208      0.024     -0.030     -0.411
 C13  C14 #16    H11   37   37    5    0     120.567     -0.004      0.035      0.000      0.250
 H11  C14 #16    C13    5   37   37    0     120.567     -0.004      0.006      0.000      0.279
 C15  C14 #16    H11   37   37    5    0     118.248     -2.323      0.024     -0.035      0.250
 H11  C14 #16    C15    5   37   37    0     118.248     -2.323      0.006     -0.010      0.279
 C14  C15 #17    C16   37   37   37    0     120.129      0.152      0.024     -0.004     -0.411
 C16  C15 #17    C14   37   37   37    0     120.129      0.152      0.017     -0.003     -0.411
 C14  C15 #17    H12   37   37    5    0     119.839     -0.732      0.024     -0.011      0.250
 H12  C15 #17    C14    5   37   37    0     119.839     -0.732      0.003     -0.001      0.279
 C16  C15 #17    H12   37   37    5    0     120.032     -0.539      0.017     -0.006      0.250
 H12  C15 #17    C16    5   37   37    0     120.032     -0.539      0.003     -0.001      0.279
 C15  C16 #18    C17   37   37   37    0     119.781     -0.196      0.017      0.004     -0.411
 C17  C16 #18    C15   37   37   37    0     119.781     -0.196      0.018      0.004     -0.411
 C15  C16 #18    H13   37   37    5    0     120.102     -0.469      0.017     -0.005      0.250
 H13  C16 #18    C15    5   37   37    0     120.102     -0.469      0.002     -0.001      0.279
 C17  C16 #18    H13   37   37    5    0     120.117     -0.454      0.018     -0.005      0.250
 H13  C16 #18    C17    5   37   37    0     120.117     -0.454      0.002     -0.001      0.279
 C16  C17 #19    C18   37   37   37    0     120.172      0.195      0.018     -0.004     -0.411
 C18  C17 #19    C16   37   37   37    0     120.172      0.195      0.024     -0.005     -0.411
 C16  C17 #19    H14   37   37    5    0     119.969     -0.602      0.018     -0.007      0.250
 H14  C17 #19    C16    5   37   37    0     119.969     -0.602      0.003     -0.001      0.279
 C18  C17 #19    H14   37   37    5    0     119.859     -0.712      0.024     -0.011      0.250
 H14  C17 #19    C18    5   37   37    0     119.859     -0.712      0.003     -0.001      0.279
 C13  C18 #20    C17   37   37   37    0     121.133      1.156      0.034     -0.041     -0.411
 C17  C18 #20    C13   37   37   37    0     121.133      1.156      0.024     -0.029     -0.411
 C13  C18 #20    H15   37   37    5    0     120.863      0.292      0.034      0.006      0.250
 H15  C18 #20    C13    5   37   37    0     120.863      0.292      0.005      0.001      0.279
 C17  C18 #20    H15   37   37    5    0     118.004     -2.567      0.024     -0.039      0.250
 H15  C18 #20    C17    5   37   37    0     118.004     -2.567      0.005     -0.009      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3319


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 SI1  C1   C2   C6 #8         19 37 37 37         0.310       0.000      0.035
 SI1  C1   C6   C2 #4         19 37 37 37        -0.305       0.000      0.035
 C2   C1   C6   SI1 #1        37 37 37 19         0.297       0.000      0.035
 C1   C2   C3   H1 #21        37 37 37  5         0.000       0.000      0.015
 C1   C2   H1   C3 #5         37 37  5 37         0.000       0.000      0.015
 C3   C2   H1   C1 #3         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H2 #22        37 37 37  5        -0.123       0.000      0.015
 C2   C3   H2   C4 #6         37 37  5 37         0.122       0.000      0.015
 C4   C3   H2   C2 #4         37 37  5 37        -0.122       0.000      0.015
 C3   C4   C5   H3 #23        37 37 37  5        -0.221       0.000      0.015
 C3   C4   H3   C5 #7         37 37  5 37         0.222       0.000      0.015
 C5   C4   H3   C3 #5         37 37  5 37        -0.222       0.000      0.015
 C4   C5   C6   H4 #24        37 37 37  5        -0.220       0.000      0.015
 C4   C5   H4   C6 #8         37 37  5 37         0.220       0.000      0.015
 C6   C5   H4   C4 #6         37 37  5 37        -0.220       0.000      0.015
 C1   C6   C5   H5 #25        37 37 37  5         0.314       0.000      0.015
 C1   C6   H5   C5 #7         37 37  5 37        -0.313       0.000      0.015
 C5   C6   H5   C1 #3         37 37  5 37         0.305       0.000      0.015
 SI1  C7   C8   C12 #14       19 37 37 37        -1.217       0.001      0.035
 SI1  C7   C12  C8 #10        19 37 37 37         1.204       0.001      0.035
 C8   C7   C12  SI1 #1        37 37 37 19        -1.167       0.001      0.035
 C7   C8   C9   H6 #26        37 37 37  5         0.169       0.000      0.015
 C7   C8   H6   C9 #11        37 37  5 37        -0.169       0.000      0.015
 C9   C8   H6   C7 #9         37 37  5 37         0.163       0.000      0.015
 C8   C9   C10  H7 #27        37 37 37  5         0.132       0.000      0.015
 C8   C9   H7   C10 #12       37 37  5 37        -0.131       0.000      0.015
 C10  C9   H7   C8 #10        37 37  5 37         0.132       0.000      0.015
 C9   C10  C11  H8 #28        37 37 37  5         0.138       0.000      0.015
 C9   C10  H8   C11 #13       37 37  5 37        -0.138       0.000      0.015
 C11  C10  H8   C9 #11        37 37  5 37         0.138       0.000      0.015
 C10  C11  C12  H9 #29        37 37 37  5         0.000       0.000      0.015
 C10  C11  H9   C12 #14       37 37  5 37         0.000       0.000      0.015
 C12  C11  H9   C10 #12       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  H10 #30       37 37 37  5         0.407       0.000      0.015
 C7   C12  H10  C11 #13       37 37  5 37        -0.405       0.000      0.015
 C11  C12  H10  C7 #9         37 37  5 37         0.394       0.000      0.015
 SI1  C13  C14  C18 #20       19 37 37 37        -0.294       0.000      0.035
 SI1  C13  C18  C14 #16       19 37 37 37         0.297       0.000      0.035
 C14  C13  C18  SI1 #1        37 37 37 19        -0.285       0.000      0.035
 C13  C14  C15  H11 #31       37 37 37  5        -0.125       0.000      0.015
 C13  C14  H11  C15 #17       37 37  5 37         0.124       0.000      0.015
 C15  C14  H11  C13 #15       37 37  5 37        -0.122       0.000      0.015
 C14  C15  C16  H12 #32       37 37 37  5        -0.135       0.000      0.015
 C14  C15  H12  C16 #18       37 37  5 37         0.134       0.000      0.015
 C16  C15  H12  C14 #16       37 37  5 37        -0.135       0.000      0.015
 C15  C16  C17  H13 #33       37 37 37  5        -0.172       0.000      0.015
 C15  C16  H13  C17 #19       37 37  5 37         0.173       0.000      0.015
 C17  C16  H13  C15 #17       37 37  5 37        -0.173       0.000      0.015
 C16  C17  C18  H14 #34       37 37 37  5        -0.140       0.000      0.015
 C16  C17  H14  C18 #20       37 37  5 37         0.139       0.000      0.015
 C18  C17  H14  C16 #18       37 37  5 37        -0.139       0.000      0.015
 C13  C18  C17  H15 #35       37 37 37  5         0.000       0.000      0.015
 C13  C18  H15  C17 #19       37 37  5 37         0.000       0.000      0.015
 C17  C18  H15  C13 #15       37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0042


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  C1 #3      C2 #4      C3       19  37  37  37     0     179.985     0.000   0.000   7.000   0.000
 SI1  C1 #3      C2 #4      H1       19  37  37   5     0       0.014     0.000   0.000   7.000   0.000
 SI1  C1 #3      C6 #8      C5       19  37  37  37     0     179.978     0.000   0.000   7.000   0.000
 SI1  C1 #3      C6 #8      H5       19  37  37   5     0       0.343     0.000   0.000   7.000   0.000
 SI1  C7 #9      C8 #10     C9       19  37  37  37     0     179.383     0.001   0.000   7.000   0.000
 SI1  C7 #9      C8 #10     H6       19  37  37   5     0      -0.420     0.000   0.000   7.000   0.000
 SI1  C7 #9      C12 #14    C11      19  37  37  37     0    -179.435     0.001   0.000   7.000   0.000
 SI1  C7 #9      C12 #14    H10      19  37  37   5     0       1.039     0.002   0.000   7.000   0.000
 SI1  C13 #15    C14 #16    C15      19  37  37  37     0     179.557     0.000   0.000   7.000   0.000
 SI1  C13 #15    C14 #16    H11      19  37  37   5     0      -0.589     0.001   0.000   7.000   0.000
 SI1  C13 #15    C18 #20    C17      19  37  37  37     0    -179.562     0.000   0.000   7.000   0.000
 SI1  C13 #15    C18 #20    H15      19  37  37   5     0       0.478     0.000   0.000   7.000   0.000
 O1   SI1 #1     C1 #3      C2        6  19  37  37     0    -153.209     0.000   0.000   0.000   0.000
 O1   SI1 #1     C1 #3      C6        6  19  37  37     0      27.150     0.000   0.000   0.000   0.000
 O1   SI1 #1     C7 #9      C8        6  19  37  37     0    -103.787     0.000   0.000   0.000   0.000
 O1   SI1 #1     C7 #9      C12       6  19  37  37     0      74.797     0.000   0.000   0.000   0.000
 O1   SI1 #1     C13 #15    C14       6  19  37  37     0       8.157     0.000   0.000   0.000   0.000
 O1   SI1 #1     C13 #15    C18       6  19  37  37     0    -172.189     0.000   0.000   0.000   0.000
 C1   SI1 #1     O1 #2      H23      37  19   6  21     0      83.133     0.049   0.000   0.000   0.150
 C1   SI1 #1     C7 #9      C8       37  19  37  37     0     137.157     0.000   0.000   0.000   0.000
 C1   SI1 #1     C7 #9      C12      37  19  37  37     0     -44.258     0.000   0.000   0.000   0.000
 C1   SI1 #1     C13 #15    C14      37  19  37  37     0     128.054     0.000   0.000   0.000   0.000
 C1   SI1 #1     C13 #15    C18      37  19  37  37     0     -52.292     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0       0.172     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H2       37  37  37   5     0    -179.969     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0      -0.084     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H4       37  37  37   5     0    -179.831     0.000   0.000   7.000   0.000
 C2   C1 #3      SI1 #1     C7       37  37  19  37     0     -35.160     0.000   0.000   0.000   0.000
 C2   C1 #3      SI1 #1     C13      37  37  19  37     0      86.189     0.000   0.000   0.000   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0       0.322     0.000   0.000   7.000   0.000
 C2   C1 #3      C6 #8      H5       37  37  37   5     0    -179.313     0.001   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0       0.077     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H3       37  37  37   5     0     179.822     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0      -0.366     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0      -0.121     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H4       37  37  37   5     0     179.625     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H1       37  37  37   5     0    -179.857     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H5       37  37  37   5     0     179.559     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H2       37  37  37   5     0    -179.781     0.000   0.000   7.000   0.000
 C6   C1 #3      SI1 #1     C7       37  37  19  37     0     145.200     0.000   0.000   0.000   0.000
 C6   C1 #3      SI1 #1     C13      37  37  19  37     0     -93.451     0.000   0.000   0.000   0.000
 C6   C1 #3      C2 #4      H1       37  37  37   5     0     179.664     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H3       37  37  37   5     0    -179.865     0.000   0.000   7.000   0.000
 C7   SI1 #1     O1 #2      H23      37  19   6  21     0     -36.300     0.051   0.000   0.000   0.150
 C7   SI1 #1     C13 #15    C14      37  19  37  37     0    -111.127     0.000   0.000   0.000   0.000
 C7   SI1 #1     C13 #15    C18      37  19  37  37     0      68.527     0.000   0.000   0.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.294     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H7       37  37  37   5     0     179.858     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    C10      37  37  37  37     0       0.370     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    H9       37  37  37   5     0    -179.621     0.000   0.000   7.000   0.000
 C8   C7 #9      SI1 #1     C13      37  37  19  37     0      17.149     0.000   0.000   0.000   0.000
 C8   C7 #9      C12 #14    C11      37  37  37  37     0      -0.793     0.001   0.000   7.000   0.000
 C8   C7 #9      C12 #14    H10      37  37  37   5     0     179.681     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0      -0.156     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H8       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      C12      37  37  37  37     0       0.754     0.001   0.000   7.000   0.000
 C9   C10 #12    C11 #13    C12      37  37  37  37     0       0.119     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H9       37  37  37   5     0    -179.890     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H6       37  37  37   5     0     179.515     0.001   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H10      37  37  37   5     0     179.910     0.000   0.000   7.000   0.000
 C11  C10 #12    C9 #11     H7       37  37  37   5     0     179.691     0.000   0.000   7.000   0.000
 C12  C7 #9      SI1 #1     C13      37  37  19  37     0    -164.267     0.000   0.000   0.000   0.000
 C12  C7 #9      C8 #10     H6       37  37  37   5     0    -179.049     0.002   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H8       37  37  37   5     0     179.959     0.000   0.000   7.000   0.000
 C13  SI1 #1     O1 #2      H23      37  19   6  21     0    -157.435     0.047   0.000   0.000   0.150
 C13  C14 #16    C15 #17    C16      37  37  37  37     0       0.035     0.000   0.000   7.000   0.000
 C13  C14 #16    C15 #17    H12      37  37  37   5     0     179.880     0.000   0.000   7.000   0.000
 C13  C18 #20    C17 #19    C16      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 C13  C18 #20    C17 #19    H14      37  37  37   5     0    -179.857     0.000   0.000   7.000   0.000
 C14  C13 #15    C18 #20    C17      37  37  37  37     0       0.103     0.000   0.000   7.000   0.000
 C14  C13 #15    C18 #20    H15      37  37  37   5     0    -179.858     0.000   0.000   7.000   0.000
 C14  C15 #17    C16 #18    C17      37  37  37  37     0       0.053     0.000   0.000   7.000   0.000
 C14  C15 #17    C16 #18    H13      37  37  37   5     0     179.854     0.000   0.000   7.000   0.000
 C15  C14 #16    C13 #15    C18      37  37  37  37     0      -0.112     0.000   0.000   7.000   0.000
 C15  C16 #18    C17 #19    C18      37  37  37  37     0      -0.062     0.000   0.000   7.000   0.000
 C15  C16 #18    C17 #19    H14      37  37  37   5     0     179.777     0.000   0.000   7.000   0.000
 C16  C15 #17    C14 #16    H11      37  37  37   5     0    -179.823     0.000   0.000   7.000   0.000
 C16  C17 #19    C18 #20    H15      37  37  37   5     0     179.944     0.000   0.000   7.000   0.000
 C17  C16 #18    C15 #17    H12      37  37  37   5     0    -179.791     0.000   0.000   7.000   0.000
 C18  C13 #15    C14 #16    H11      37  37  37   5     0     179.743     0.000   0.000   7.000   0.000
 C18  C17 #19    C16 #18    H13      37  37  37   5     0    -179.863     0.000   0.000   7.000   0.000
 H1   C2 #4      C3 #5      H2        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H2   C3 #5      C4 #6      H3        5  37  37   5     0      -0.037     0.000   0.000   7.000   0.000
 H3   C4 #6      C5 #7      H4        5  37  37   5     0      -0.119     0.000   0.000   7.000   0.000
 H4   C5 #7      C6 #8      H5        5  37  37   5     0      -0.187     0.000   0.000   7.000   0.000
 H6   C8 #10     C9 #11     H7        5  37  37   5     0      -0.333     0.000   0.000   7.000   0.000
 H7   C9 #11     C10 #12    H8        5  37  37   5     0      -0.149     0.000   0.000   7.000   0.000
 H8   C10 #12    C11 #13    H9        5  37  37   5     0      -0.050     0.000   0.000   7.000   0.000
 H9   C11 #13    C12 #14    H10       5  37  37   5     0      -0.081     0.000   0.000   7.000   0.000
 H11  C14 #16    C15 #17    H12       5  37  37   5     0       0.022     0.000   0.000   7.000   0.000
 H12  C15 #17    C16 #18    H13       5  37  37   5     0       0.010     0.000   0.000   7.000   0.000
 H13  C16 #18    C17 #19    H14       5  37  37   5     0      -0.024     0.000   0.000   7.000   0.000
 H14  C17 #19    C18 #20    H15       5  37  37   5     0       0.104     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.1627


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    68.627    41.205    82.900   -41.695    27.276     0.146

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #2       4.143   -0.057    0.032   -0.090    6.214  3.936  0.063 
 C3 #5      SI1 #1      4.172   -0.059    0.366   -0.426   -8.498  4.568  0.118 
 C4 #6      SI1 #1      4.685   -0.115    0.085   -0.200  -10.104  4.568  0.118 
 C4 #6      C1 #3       2.825    3.563    5.293   -1.730    2.872  4.193  0.068 
 C5 #7      SI1 #1      4.157   -0.053    0.383   -0.436   -8.528  4.568  0.118 
 C5 #7      C2 #4       2.786    4.088    5.979   -1.891    1.976  4.193  0.068 
 C6 #8      O1 #2       3.206    0.268    0.743   -0.475    8.002  3.936  0.063 
 C6 #8      C3 #5       2.785    4.098    5.992   -1.894    1.977  4.193  0.068 
 C7 #9      C2 #4       3.402    0.314    0.841   -0.528    2.392  4.193  0.068 
 C7 #9      C3 #5       4.753   -0.046    0.013   -0.060    2.292  4.193  0.068 
 C7 #9      C6 #8       4.279   -0.066    0.052   -0.119    1.907  4.193  0.068 
 C8 #10     O1 #2       3.804   -0.060    0.097   -0.157    6.761  3.936  0.063 
 C8 #10     C1 #3       4.246   -0.067    0.058   -0.125    1.922  4.193  0.068 
 C8 #10     C2 #4       4.476   -0.059    0.029   -0.088    1.651  4.193  0.068 
 C9 #11     SI1 #1      4.171   -0.059    0.368   -0.427   -8.501  4.568  0.118 
 C10 #12    SI1 #1      4.687   -0.115    0.085   -0.199  -10.098  4.568  0.118 
 C10 #12    C7 #9       2.827    3.538    5.260   -1.722    2.870  4.193  0.068 
 C11 #13    SI1 #1      4.163   -0.055    0.377   -0.432   -8.517  4.568  0.118 
 C11 #13    C1 #3       4.775   -0.045    0.012   -0.058    2.282  4.193  0.068 
 C11 #13    C2 #4       4.655   -0.051    0.017   -0.068    1.588  4.193  0.068 
 C11 #13    C8 #10      2.786    4.087    5.978   -1.891    1.976  4.193  0.068 
 C12 #14    O1 #2       3.532   -0.012    0.241   -0.254    7.273  3.936  0.063 
 C12 #14    C1 #3       3.439    0.253    0.745   -0.492    2.366  4.193  0.068 
 C12 #14    C2 #4       3.540    0.129    0.537   -0.408    2.081  4.193  0.068 
 C12 #14    C3 #5       4.687   -0.049    0.016   -0.065    1.577  4.193  0.068 
 C12 #14    C6 #8       4.562   -0.055    0.023   -0.078    1.620  4.193  0.068 
 C12 #14    C9 #11      2.784    4.117    6.017   -1.900    1.978  4.193  0.068 
 C13 #15    C2 #4       3.802   -0.026    0.230   -0.257    2.143  4.193  0.068 
 C13 #15    C6 #8       3.850   -0.039    0.198   -0.236    2.117  4.193  0.068 
 C13 #15    C8 #10      3.331    0.454    1.058   -0.604    2.442  4.193  0.068 
 C13 #15    C9 #11      4.711   -0.048    0.015   -0.063    2.312  4.193  0.068 
 C13 #15    C12 #14     4.360   -0.064    0.041   -0.105    1.872  4.193  0.068 
 C14 #16    O1 #2       3.178    0.316    0.819   -0.503    8.071  3.936  0.063 
 C14 #16    C1 #3       4.151   -0.068    0.077   -0.145    1.965  4.193  0.068 
 C14 #16    C6 #8       4.695   -0.049    0.016   -0.065    1.575  4.193  0.068 
 C14 #16    C7 #9       4.058   -0.065    0.103   -0.168    2.010  4.193  0.068 
 C14 #16    C8 #10      4.149   -0.068    0.077   -0.145    1.779  4.193  0.068 
 C15 #17    SI1 #1      4.155   -0.052    0.385   -0.437   -8.531  4.568  0.118 
 C16 #18    SI1 #1      4.680   -0.115    0.086   -0.201  -10.114  4.568  0.118 
 C16 #18    C13 #15     2.826    3.556    5.283   -1.728    2.871  4.193  0.068 
 C17 #19    SI1 #1      4.164   -0.056    0.375   -0.431   -8.514  4.568  0.118 
 C17 #19    C1 #3       4.796   -0.044    0.012   -0.056    2.272  4.193  0.068 
 C17 #19    C8 #10      4.758   -0.046    0.013   -0.059    1.554  4.193  0.068 
 C17 #19    C14 #16     2.784    4.106    6.003   -1.897    1.977  4.193  0.068 
 C18 #20    O1 #2       4.196   -0.055    0.027   -0.082    6.136  3.936  0.063 
 C18 #20    C1 #3       3.480    0.196    0.651   -0.455    2.339  4.193  0.068 
 C18 #20    C2 #4       3.792   -0.023    0.238   -0.261    1.945  4.193  0.068 
 C18 #20    C6 #8       4.430   -0.061    0.033   -0.095    1.668  4.193  0.068 
 C18 #20    C7 #9       3.678    0.025    0.343   -0.318    2.215  4.193  0.068 
 C18 #20    C8 #10      3.729    0.000    0.291   -0.291    1.977  4.193  0.068 
 C18 #20    C15 #17     2.785    4.091    5.983   -1.892    1.976  4.193  0.068 
 H1 #21     SI1 #1      3.023    1.098    1.738   -0.640   11.676  4.290  0.033 
 H1 #21     C4 #6       3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H1 #21     C5 #7       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H1 #21     C6 #8       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H1 #21     C7 #9       3.014    0.164    0.382   -0.218   -3.593  3.793  0.025 
 H1 #21     C8 #10      3.865   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H1 #21     C12 #14     3.164    0.063    0.223   -0.160   -2.325  3.793  0.025 
 H1 #21     C13 #15     3.816   -0.024    0.023   -0.047   -2.847  3.793  0.025 
 H1 #21     C18 #20     3.604   -0.022    0.047   -0.069   -2.045  3.793  0.025 
 H2 #22     C1 #3       3.425   -0.008    0.088   -0.096   -2.376  3.793  0.025 
 H2 #22     C5 #7       3.393   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #22     C6 #8       3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H2 #22     H1 #21      2.451    0.071    0.221   -0.150    2.241  2.970  0.022 
 H3 #23     C1 #3       3.912   -0.024    0.017   -0.040   -2.779  3.793  0.025 
 H3 #23     C2 #4       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #23     C6 #8       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #23     H2 #22      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H4 #24     C1 #3       3.425   -0.008    0.088   -0.096   -2.376  3.793  0.025 
 H4 #24     C2 #4       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H4 #24     C3 #5       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H4 #24     H3 #23      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H5 #25     SI1 #1      2.979    1.284    1.985   -0.702   11.843  4.290  0.033 
 H5 #25     O1 #2       2.800    0.072    0.288   -0.216  -12.190  3.325  0.035 
 H5 #25     C2 #4       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H5 #25     C3 #5       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #25     C4 #6       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H5 #25     C13 #15     3.895   -0.024    0.017   -0.041   -2.791  3.793  0.025 
 H5 #25     H4 #24      2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H6 #26     SI1 #1      3.019    1.113    1.758   -0.645   11.691  4.290  0.033 
 H6 #26     C10 #12     3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H6 #26     C11 #13     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #26     C12 #14     3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H6 #26     C13 #15     2.852    0.370    0.681   -0.311   -3.793  3.793  0.025 
 H6 #26     C14 #16     3.465   -0.012    0.076   -0.089   -2.126  3.793  0.025 
 H6 #26     C17 #19     3.993   -0.022    0.013   -0.035   -1.848  3.793  0.025 
 H6 #26     C18 #20     3.184    0.054    0.207   -0.153   -2.310  3.793  0.025 
 H7 #27     C7 #9       3.425   -0.008    0.088   -0.096   -2.376  3.793  0.025 
 H7 #27     C11 #13     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H7 #27     C12 #14     3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H7 #27     H6 #26      2.447    0.073    0.225   -0.152    2.244  2.970  0.022 
 H8 #28     C7 #9       3.914   -0.024    0.016   -0.040   -2.777  3.793  0.025 
 H8 #28     C8 #10      3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #28     C12 #14     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #28     H7 #27      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H9 #29     C7 #9       3.428   -0.008    0.087   -0.095   -2.374  3.793  0.025 
 H9 #29     C8 #10      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H9 #29     C9 #11      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H9 #29     H8 #28      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #30    SI1 #1      2.995    1.214    1.893   -0.679   11.783  4.290  0.033 
 H10 #30    O1 #2       3.471   -0.033    0.020   -0.053   -9.865  3.325  0.035 
 H10 #30    C1 #3       3.093    0.103    0.288   -0.185   -3.503  3.793  0.025 
 H10 #30    C2 #4       3.227    0.037    0.178   -0.141   -2.280  3.793  0.025 
 H10 #30    C6 #8       3.994   -0.022    0.013   -0.035   -1.847  3.793  0.025 
 H10 #30    C8 #10      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H10 #30    C9 #11      3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #30    C10 #12     3.389   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H10 #30    H1 #21      3.139   -0.019    0.011   -0.030    2.343  2.970  0.022 
 H10 #30    H9 #29      2.450    0.071    0.222   -0.151    2.241  2.970  0.022 
 H11 #31    SI1 #1      2.983    1.267    1.963   -0.696   11.829  4.290  0.033 
 H11 #31    O1 #2       2.712    0.147    0.411   -0.265  -12.575  3.325  0.035 
 H11 #31    C16 #18     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H11 #31    C17 #19     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H11 #31    C18 #20     3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H12 #32    C13 #15     3.425   -0.008    0.088   -0.096   -2.376  3.793  0.025 
 H12 #32    C17 #19     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H12 #32    C18 #20     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H12 #32    H11 #31     2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H13 #33    C13 #15     3.912   -0.024    0.017   -0.040   -2.778  3.793  0.025 
 H13 #33    C14 #16     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #33    C18 #20     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #33    H12 #32     2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H14 #34    C13 #15     3.425   -0.008    0.088   -0.096   -2.376  3.793  0.025 
 H14 #34    C14 #16     3.871   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H14 #34    C15 #17     3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H14 #34    H13 #33     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H15 #35    SI1 #1      3.011    1.147    1.804   -0.657   11.723  4.290  0.033 
 H15 #35    C1 #3       3.211    0.043    0.188   -0.145   -3.376  3.793  0.025 
 H15 #35    C2 #4       3.119    0.087    0.262   -0.175   -2.358  3.793  0.025 
 H15 #35    C7 #9       3.544   -0.019    0.058   -0.077   -3.063  3.793  0.025 
 H15 #35    C8 #10      3.690   -0.024    0.035   -0.059   -1.998  3.793  0.025 
 H15 #35    C14 #16     3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H15 #35    C15 #17     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H15 #35    C16 #18     3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H15 #35    H1 #21      2.761   -0.015    0.054   -0.070    2.658  2.970  0.022 
 H15 #35    H14 #34     2.451    0.071    0.221   -0.150    2.241  2.970  0.022 
 H23 #36    C1 #3       3.265   -0.029    0.053   -0.082   -6.642  3.403  0.031 
 H23 #36    C6 #8       3.579   -0.029    0.016   -0.045   -5.491  3.403  0.031 
 H23 #36    C7 #9       2.882    0.054    0.239   -0.185   -7.509  3.403  0.031 
 H23 #36    C12 #14     3.210   -0.026    0.066   -0.092   -6.113  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115581

 
 
 New Structure Name/Conformational Index: SEMDIX
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        73    F1 #2        11    O1 #3        32    O2 #4        32
 N1 #5        34    C1 #6         1    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        1    C6 #11        1    C7 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5    H12 #24       5
 H13 #25       5    H14 #26       5    H15 #27       5    H16 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2M   F1 #2       F      O1 #3       O2S    O2 #4       O2S 
 N1 #5       NR+    C1 #6       CR     C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      CR     C6 #11      CR     C7 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC     H12 #24     HC  
 H13 #25     HC     H14 #26     HC     H15 #27     HC     H16 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.112    F1 #2     -0.340    O1 #3     -0.600    O2 #4     -0.600
 N1 #5     -1.012    C1 #6      0.931    C2 #7      0.503    C3 #8      0.000
 C4 #9      0.503    C5 #10     0.000    C6 #11     0.503    C7 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H14 #26    0.000    H15 #27    0.000    H16 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    F1 #2      0.000    O1 #3     -0.500    O2 #4     -0.500
 N1 #5      1.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H14 #26    0.000    H15 #27    0.000    H16 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -30.86340
 
 Bond Stretching          4.23965
 Angle Bending            9.79345
 Out-of-Plane Bending     0.00000
 Stretch-Bend             2.01933
 Bond Torsion
     Rotatable Bonds     -8.09503
     Ring Bonds           0.00000
     Total Torsion       -8.09503
 Nonbonded
     vdW Repulsion       58.65027
     vdW Attraction     -34.74427
     Net vdW             23.90600
 Electrostatic          -62.72681
 
     RMS gradient =  7.21E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         73   32     0      1.510    1.510    0.000     0.000     8.427
 S1 #1      O2 #4         73   32     0      1.511    1.510    0.001     0.000     8.427
 S1 #1      C1 #6         73    1     0      1.862    1.839    0.023     0.096     2.608
 F1 #2      C1 #6         11    1     0      1.361    1.360    0.001     0.000     6.011
 N1 #5      C1 #6         34    1     0      1.556    1.480    0.076     1.370     3.844
 N1 #5      C2 #7         34    1     0      1.548    1.480    0.068     1.107     3.844
 N1 #5      C4 #9         34    1     0      1.538    1.480    0.058     0.822     3.844
 N1 #5      C6 #11        34    1     0      1.529    1.480    0.049     0.592     3.844
 C1 #6      H1 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #7      C3 #8          1    1     0      1.526    1.508    0.018     0.096     4.258
 C2 #7      H2 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #7      H3 #15         1    5     0      1.090    1.093   -0.003     0.003     4.766
 C3 #8      H4 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #8      H5 #17         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #8      H6 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #9      C5 #10         1    1     0      1.523    1.508    0.015     0.064     4.258
 C4 #9      H7 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #9      H8 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #10     H9 #21         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #10     H10 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #10     H11 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     C7 #12         1    1     0      1.524    1.508    0.016     0.073     4.258
 C6 #11     H12 #24        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #11     H13 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H14 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #12     H15 #27        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #12     H16 #28        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     4.2397


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   73   32    0     114.368    115.012     -0.644      0.015      1.665
 O1   S1 #1      C1    32   73    1    0     101.237    100.180      1.057      0.039      1.590
 O2   S1 #1      C1    32   73    1    0     102.446    100.180      2.266      0.176      1.590
 C1   N1 #5      C2     1   34    1    0     107.164    112.251     -5.087      0.506      0.862
 C1   N1 #5      C4     1   34    1    0     110.117    112.251     -2.134      0.087      0.862
 C1   N1 #5      C6     1   34    1    0     107.672    112.251     -4.579      0.409      0.862
 C2   N1 #5      C4     1   34    1    0     108.173    112.251     -4.078      0.323      0.862
 C2   N1 #5      C6     1   34    1    0     112.990    112.251      0.739      0.010      0.862
 C4   N1 #5      C6     1   34    1    0     110.659    112.251     -1.592      0.048      0.862
 S1   C1 #6      F1    73    1   11    0     107.936    106.569      1.367      0.053      1.303
 S1   C1 #6      N1    73    1   34    0     119.165    110.240      8.925      1.870      1.142
 S1   C1 #6      H1    73    1    5    0     106.490    107.153     -0.663      0.006      0.633
 F1   C1 #6      N1    11    1   34    0     107.297    108.669     -1.372      0.056      1.338
 F1   C1 #6      H1    11    1    5    0     107.965    107.897      0.068      0.000      0.875
 N1   C1 #6      H1    34    1    5    0     107.557    106.224      1.333      0.034      0.872
 N1   C2 #7      C3    34    1    1    0     113.681    106.493      7.188      1.269      1.179
 N1   C2 #7      H2    34    1    5    0     108.298    106.224      2.074      0.081      0.872
 N1   C2 #7      H3    34    1    5    0     108.555    106.224      2.331      0.102      0.872
 C3   C2 #7      H2     1    1    5    0     110.022    110.549     -0.527      0.004      0.636
 C3   C2 #7      H3     1    1    5    0     107.077    110.549     -3.472      0.172      0.636
 H2   C2 #7      H3     5    1    5    0     109.123    108.836      0.287      0.001      0.516
 C2   C3 #8      H4     1    1    5    0     112.247    110.549      1.698      0.040      0.636
 C2   C3 #8      H5     1    1    5    0     109.208    110.549     -1.341      0.025      0.636
 C2   C3 #8      H6     1    1    5    0     112.612    110.549      2.063      0.058      0.636
 H4   C3 #8      H5     5    1    5    0     107.143    108.836     -1.693      0.033      0.516
 H4   C3 #8      H6     5    1    5    0     108.554    108.836     -0.282      0.001      0.516
 H5   C3 #8      H6     5    1    5    0     106.791    108.836     -2.045      0.048      0.516
 N1   C4 #9      C5    34    1    1    0     115.337    106.493      8.844      1.897      1.179
 N1   C4 #9      H7    34    1    5    0     106.675    106.224      0.451      0.004      0.872
 N1   C4 #9      H8    34    1    5    0     108.761    106.224      2.537      0.121      0.872
 C5   C4 #9      H7     1    1    5    0     108.161    110.549     -2.388      0.081      0.636
 C5   C4 #9      H8     1    1    5    0     110.420    110.549     -0.129      0.000      0.636
 H7   C4 #9      H8     5    1    5    0     107.120    108.836     -1.716      0.034      0.516
 C4   C5 #10     H9     1    1    5    0     112.905    110.549      2.356      0.076      0.636
 C4   C5 #10     H10    1    1    5    0     109.059    110.549     -1.490      0.031      0.636
 C4   C5 #10     H11    1    1    5    0     112.298    110.549      1.749      0.042      0.636
 H9   C5 #10     H10    5    1    5    0     106.787    108.836     -2.049      0.048      0.516
 H9   C5 #10     H11    5    1    5    0     108.760    108.836     -0.076      0.000      0.516
 H10  C5 #10     H11    5    1    5    0     106.702    108.836     -2.134      0.052      0.516
 N1   C6 #11     C7    34    1    1    0     114.414    106.493      7.921      1.532      1.179
 N1   C6 #11     H12   34    1    5    0     108.435    106.224      2.211      0.092      0.872
 N1   C6 #11     H13   34    1    5    0     107.466    106.224      1.242      0.029      0.872
 C7   C6 #11     H12    1    1    5    0     108.717    110.549     -1.832      0.047      0.636
 C7   C6 #11     H13    1    1    5    0     110.455    110.549     -0.094      0.000      0.636
 H12  C6 #11     H13    5    1    5    0     107.092    108.836     -1.744      0.035      0.516
 C6   C7 #12     H14    1    1    5    0     111.909    110.549      1.360      0.026      0.636
 C6   C7 #12     H15    1    1    5    0     112.918    110.549      2.369      0.077      0.636
 C6   C7 #12     H16    1    1    5    0     109.249    110.549     -1.300      0.024      0.636
 H14  C7 #12     H15    5    1    5    0     108.452    108.836     -0.384      0.002      0.516
 H14  C7 #12     H16    5    1    5    0     106.828    108.836     -2.008      0.046      0.516
 H15  C7 #12     H16    5    1    5    0     107.201    108.836     -1.635      0.031      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.7934


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   73   32    0     114.368     -0.644      0.000      0.000      0.300
 O2   S1 #1      O1    32   73   32    0     114.368     -0.644      0.001      0.000      0.300
 O1   S1 #1      C1    32   73    1    0     101.237      1.057      0.000      0.000      0.300
 C1   S1 #1      O1     1   73   32    0     101.237      1.057      0.023      0.018      0.300
 O2   S1 #1      C1    32   73    1    0     102.446      2.266      0.001      0.001      0.300
 C1   S1 #1      O2     1   73   32    0     102.446      2.266      0.023      0.039      0.300
 C1   N1 #5      C2     1   34    1    0     107.164     -5.087      0.076     -0.196      0.202
 C2   N1 #5      C1     1   34    1    0     107.164     -5.087      0.068     -0.175      0.202
 C1   N1 #5      C4     1   34    1    0     110.117     -2.134      0.076     -0.082      0.202
 C4   N1 #5      C1     1   34    1    0     110.117     -2.134      0.058     -0.062      0.202
 C1   N1 #5      C6     1   34    1    0     107.672     -4.579      0.076     -0.176      0.202
 C6   N1 #5      C1     1   34    1    0     107.672     -4.579      0.049     -0.113      0.202
 C2   N1 #5      C4     1   34    1    0     108.173     -4.078      0.068     -0.140      0.202
 C4   N1 #5      C2     1   34    1    0     108.173     -4.078      0.058     -0.119      0.202
 C2   N1 #5      C6     1   34    1    0     112.990      0.739      0.068      0.025      0.202
 C6   N1 #5      C2     1   34    1    0     112.990      0.739      0.049      0.018      0.202
 C4   N1 #5      C6     1   34    1    0     110.659     -1.592      0.058     -0.047      0.202
 C6   N1 #5      C4     1   34    1    0     110.659     -1.592      0.049     -0.039      0.202
 S1   C1 #6      F1    73    1   11    0     107.936      1.367      0.023      0.040      0.500
 F1   C1 #6      S1    11    1   73    0     107.936      1.367      0.001      0.001      0.300
 S1   C1 #6      N1    73    1   34    0     119.165      8.925      0.023      0.259      0.500
 N1   C1 #6      S1    34    1   73    0     119.165      8.925      0.076      0.510      0.300
 S1   C1 #6      H1    73    1    5    0     106.490     -0.663      0.023     -0.013      0.350
 H1   C1 #6      S1     5    1   73    0     106.490     -0.663      0.002      0.000      0.050
 F1   C1 #6      N1    11    1   34    0     107.297     -1.372      0.001     -0.001      0.300
 N1   C1 #6      F1    34    1   11    0     107.297     -1.372      0.076     -0.078      0.300
 F1   C1 #6      H1    11    1    5    0     107.965      0.068      0.001      0.000      0.452
 H1   C1 #6      F1     5    1   11    0     107.965      0.068      0.002      0.000      0.003
 N1   C1 #6      H1    34    1    5    0     107.557      1.333      0.076      0.087      0.342
 H1   C1 #6      N1     5    1   34    0     107.557      1.333      0.002      0.000     -0.003
 N1   C2 #7      C3    34    1    1    0     113.681      7.188      0.068      0.532      0.436
 C3   C2 #7      N1     1    1   34    0     113.681      7.188      0.018      0.077      0.236
 N1   C2 #7      H2    34    1    5    0     108.298      2.074      0.068      0.120      0.342
 H2   C2 #7      N1     5    1   34    0     108.298      2.074      0.002      0.000     -0.003
 N1   C2 #7      H3    34    1    5    0     108.555      2.331      0.068      0.135      0.342
 H3   C2 #7      N1     5    1   34    0     108.555      2.331     -0.003      0.000     -0.003
 C3   C2 #7      H2     1    1    5    0     110.022     -0.527      0.018     -0.005      0.227
 H2   C2 #7      C3     5    1    1    0     110.022     -0.527      0.002      0.000      0.070
 C3   C2 #7      H3     1    1    5    0     107.077     -3.472      0.018     -0.036      0.227
 H3   C2 #7      C3     5    1    1    0     107.077     -3.472     -0.003      0.002      0.070
 H2   C2 #7      H3     5    1    5    0     109.123      0.287      0.002      0.000      0.115
 H3   C2 #7      H2     5    1    5    0     109.123      0.287     -0.003      0.000      0.115
 C2   C3 #8      H4     1    1    5    0     112.247      1.698      0.018      0.017      0.227
 H4   C3 #8      C2     5    1    1    0     112.247      1.698      0.000      0.000      0.070
 C2   C3 #8      H5     1    1    5    0     109.208     -1.341      0.018     -0.014      0.227
 H5   C3 #8      C2     5    1    1    0     109.208     -1.341      0.003     -0.001      0.070
 C2   C3 #8      H6     1    1    5    0     112.612      2.063      0.018      0.021      0.227
 H6   C3 #8      C2     5    1    1    0     112.612      2.063      0.000      0.000      0.070
 H4   C3 #8      H5     5    1    5    0     107.143     -1.693      0.000      0.000      0.115
 H5   C3 #8      H4     5    1    5    0     107.143     -1.693      0.003     -0.001      0.115
 H4   C3 #8      H6     5    1    5    0     108.554     -0.282      0.000      0.000      0.115
 H6   C3 #8      H4     5    1    5    0     108.554     -0.282      0.000      0.000      0.115
 H5   C3 #8      H6     5    1    5    0     106.791     -2.045      0.003     -0.002      0.115
 H6   C3 #8      H5     5    1    5    0     106.791     -2.045      0.000      0.000      0.115
 N1   C4 #9      C5    34    1    1    0     115.337      8.844      0.058      0.559      0.436
 C5   C4 #9      N1     1    1   34    0     115.337      8.844      0.015      0.077      0.236
 N1   C4 #9      H7    34    1    5    0     106.675      0.451      0.058      0.022      0.342
 H7   C4 #9      N1     5    1   34    0     106.675      0.451      0.002      0.000     -0.003
 N1   C4 #9      H8    34    1    5    0     108.761      2.537      0.058      0.126      0.342
 H8   C4 #9      N1     5    1   34    0     108.761      2.537      0.001      0.000     -0.003
 C5   C4 #9      H7     1    1    5    0     108.161     -2.388      0.015     -0.020      0.227
 H7   C4 #9      C5     5    1    1    0     108.161     -2.388      0.002     -0.001      0.070
 C5   C4 #9      H8     1    1    5    0     110.420     -0.129      0.015     -0.001      0.227
 H8   C4 #9      C5     5    1    1    0     110.420     -0.129      0.001      0.000      0.070
 H7   C4 #9      H8     5    1    5    0     107.120     -1.716      0.002     -0.001      0.115
 H8   C4 #9      H7     5    1    5    0     107.120     -1.716      0.001     -0.001      0.115
 C4   C5 #10     H9     1    1    5    0     112.905      2.356      0.015      0.020      0.227
 H9   C5 #10     C4     5    1    1    0     112.905      2.356     -0.001      0.000      0.070
 C4   C5 #10     H10    1    1    5    0     109.059     -1.490      0.015     -0.012      0.227
 H10  C5 #10     C4     5    1    1    0     109.059     -1.490      0.003     -0.001      0.070
 C4   C5 #10     H11    1    1    5    0     112.298      1.749      0.015      0.015      0.227
 H11  C5 #10     C4     5    1    1    0     112.298      1.749      0.000      0.000      0.070
 H9   C5 #10     H10    5    1    5    0     106.787     -2.049     -0.001      0.001      0.115
 H10  C5 #10     H9     5    1    5    0     106.787     -2.049      0.003     -0.002      0.115
 H9   C5 #10     H11    5    1    5    0     108.760     -0.076     -0.001      0.000      0.115
 H11  C5 #10     H9     5    1    5    0     108.760     -0.076      0.000      0.000      0.115
 H10  C5 #10     H11    5    1    5    0     106.702     -2.134      0.003     -0.002      0.115
 H11  C5 #10     H10    5    1    5    0     106.702     -2.134      0.000      0.000      0.115
 N1   C6 #11     C7    34    1    1    0     114.414      7.921      0.049      0.421      0.436
 C7   C6 #11     N1     1    1   34    0     114.414      7.921      0.016      0.074      0.236
 N1   C6 #11     H12   34    1    5    0     108.435      2.211      0.049      0.092      0.342
 H12  C6 #11     N1     5    1   34    0     108.435      2.211      0.001      0.000     -0.003
 N1   C6 #11     H13   34    1    5    0     107.466      1.242      0.049      0.052      0.342
 H13  C6 #11     N1     5    1   34    0     107.466      1.242      0.002      0.000     -0.003
 C7   C6 #11     H12    1    1    5    0     108.717     -1.832      0.016     -0.016      0.227
 H12  C6 #11     C7     5    1    1    0     108.717     -1.832      0.001      0.000      0.070
 C7   C6 #11     H13    1    1    5    0     110.455     -0.094      0.016     -0.001      0.227
 H13  C6 #11     C7     5    1    1    0     110.455     -0.094      0.002      0.000      0.070
 H12  C6 #11     H13    5    1    5    0     107.092     -1.744      0.001     -0.001      0.115
 H13  C6 #11     H12    5    1    5    0     107.092     -1.744      0.002     -0.001      0.115
 C6   C7 #12     H14    1    1    5    0     111.909      1.360      0.016      0.012      0.227
 H14  C7 #12     C6     5    1    1    0     111.909      1.360      0.001      0.000      0.070
 C6   C7 #12     H15    1    1    5    0     112.918      2.369      0.016      0.021      0.227
 H15  C7 #12     C6     5    1    1    0     112.918      2.369     -0.001      0.000      0.070
 C6   C7 #12     H16    1    1    5    0     109.249     -1.300      0.016     -0.012      0.227
 H16  C7 #12     C6     5    1    1    0     109.249     -1.300      0.003     -0.001      0.070
 H14  C7 #12     H15    5    1    5    0     108.452     -0.384      0.001      0.000      0.115
 H15  C7 #12     H14    5    1    5    0     108.452     -0.384     -0.001      0.000      0.115
 H14  C7 #12     H16    5    1    5    0     106.828     -2.008      0.001      0.000      0.115
 H16  C7 #12     H14    5    1    5    0     106.828     -2.008      0.003     -0.001      0.115
 H15  C7 #12     H16    5    1    5    0     107.201     -1.635     -0.001      0.000      0.115
 H16  C7 #12     H15    5    1    5    0     107.201     -1.635      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.0193


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   O2   C1 #6         32 73 32  1       -67.739       0.000      0.000
 O1   S1   C1   O2 #4         32 73  1 32        59.260       0.000      0.000
 O2   S1   C1   O1 #3         32 73  1 32       -59.690       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #6      N1 #5      C2       73   1  34   1     0      71.481     0.022   0.000   0.000   0.250
 S1   C1 #6      N1 #5      C4       73   1  34   1     0     -45.955     0.032   0.000   0.000   0.250
 S1   C1 #6      N1 #5      C6       73   1  34   1     0    -166.688     0.029   0.000   0.000   0.250
 F1   C1 #6      S1 #1      O1       11   1  73  32     0      71.114     0.041   0.000   0.000   0.500
 F1   C1 #6      S1 #1      O2       11   1  73  32     0    -170.550     0.030   0.000   0.000   0.500
 F1   C1 #6      N1 #5      C2       11   1  34   1     0    -165.619     0.034   0.000   0.000   0.250
 F1   C1 #6      N1 #5      C4       11   1  34   1     0      76.944     0.046   0.000   0.000   0.250
 F1   C1 #6      N1 #5      C6       11   1  34   1     0     -43.788     0.042   0.000   0.000   0.250
 O1   S1 #1      C1 #6      N1       32  73   1  34     0    -166.302     0.062   0.000   0.000   0.500
 O1   S1 #1      C1 #6      H1       32  73   1   5     0     -44.602     0.078   0.000   0.000   0.509
 O2   S1 #1      C1 #6      N1       32  73   1  34     0     -47.966     0.048   0.000   0.000   0.500
 O2   S1 #1      C1 #6      H1       32  73   1   5     0      73.734     0.063   0.000   0.000   0.509
 N1   C2 #7      C3 #8      H4       34   1   1   5     0      57.862     0.151   0.692  -0.530   0.278
 N1   C2 #7      C3 #8      H5       34   1   1   5     0     176.532     0.001   0.692  -0.530   0.278
 N1   C2 #7      C3 #8      H6       34   1   1   5     0     -65.012     0.061   0.692  -0.530   0.278
 N1   C4 #9      C5 #10     H9       34   1   1   5     0      62.031     0.096   0.692  -0.530   0.278
 N1   C4 #9      C5 #10     H10      34   1   1   5     0    -179.433     0.000   0.692  -0.530   0.278
 N1   C4 #9      C5 #10     H11      34   1   1   5     0     -61.379     0.104   0.692  -0.530   0.278
 N1   C6 #11     C7 #12     H14      34   1   1   5     0      66.103     0.050   0.692  -0.530   0.278
 N1   C6 #11     C7 #12     H15      34   1   1   5     0     -56.610     0.169   0.692  -0.530   0.278
 N1   C6 #11     C7 #12     H16      34   1   1   5     0    -175.801     0.001   0.692  -0.530   0.278
 C1   N1 #5      C2 #7      C3        1  34   1   1     0     166.883     0.028   0.000   0.000   0.250
 C1   N1 #5      C2 #7      H2        1  34   1   5     0      44.281     0.040   0.000   0.000   0.247
 C1   N1 #5      C2 #7      H3        1  34   1   5     0     -74.075     0.032   0.000   0.000   0.247
 C1   N1 #5      C4 #9      C5        1  34   1   1     0     -58.075     0.001   0.000   0.000   0.250
 C1   N1 #5      C4 #9      H7        1  34   1   5     0    -178.196     0.001   0.000   0.000   0.247
 C1   N1 #5      C4 #9      H8        1  34   1   5     0      66.572     0.007   0.000   0.000   0.247
 C1   N1 #5      C6 #11     C7        1  34   1   1     0     -61.324     0.000   0.000   0.000   0.250
 C1   N1 #5      C6 #11     H12       1  34   1   5     0      60.195     0.000   0.000   0.000   0.247
 C1   N1 #5      C6 #11     H13       1  34   1   5     0     175.641     0.003   0.000   0.000   0.247
 C2   N1 #5      C1 #6      H1        1  34   1   5     0     -49.684     0.018   0.000   0.000   0.247
 C2   N1 #5      C4 #9      C5        1  34   1   1     0    -174.884     0.004   0.000   0.000   0.250
 C2   N1 #5      C4 #9      H7        1  34   1   5     0      64.995     0.004   0.000   0.000   0.247
 C2   N1 #5      C4 #9      H8        1  34   1   5     0     -50.237     0.016   0.000   0.000   0.247
 C2   N1 #5      C6 #11     C7        1  34   1   1     0      56.815     0.002   0.000   0.000   0.250
 C2   N1 #5      C6 #11     H12       1  34   1   5     0     178.334     0.000   0.000   0.000   0.247
 C2   N1 #5      C6 #11     H13       1  34   1   5     0     -66.220     0.006   0.000   0.000   0.247
 C3   C2 #7      N1 #5      C4        1   1  34   1     0     -74.415     0.034   0.000   0.000   0.250
 C3   C2 #7      N1 #5      C6        1   1  34   1     0      48.448     0.022   0.000   0.000   0.250
 C4   N1 #5      C1 #6      H1        1  34   1   5     0    -167.120     0.027   0.000   0.000   0.247
 C4   N1 #5      C2 #7      H2        1  34   1   5     0     162.983     0.046   0.000   0.000   0.247
 C4   N1 #5      C2 #7      H3        1  34   1   5     0      44.627     0.038   0.000   0.000   0.247
 C4   N1 #5      C6 #11     C7        1  34   1   1     0     178.285     0.001   0.000   0.000   0.250
 C4   N1 #5      C6 #11     H12       1  34   1   5     0     -60.196     0.000   0.000   0.000   0.247
 C4   N1 #5      C6 #11     H13       1  34   1   5     0      55.250     0.004   0.000   0.000   0.247
 C5   C4 #9      N1 #5      C6        1   1  34   1     0      60.846     0.000   0.000   0.000   0.250
 C6   N1 #5      C1 #6      H1        1  34   1   5     0      72.147     0.024   0.000   0.000   0.247
 C6   N1 #5      C2 #7      H2        1  34   1   5     0     -74.154     0.032   0.000   0.000   0.247
 C6   N1 #5      C2 #7      H3        1  34   1   5     0     167.490     0.026   0.000   0.000   0.247
 C6   N1 #5      C4 #9      H7        1  34   1   5     0     -59.275     0.000   0.000   0.000   0.247
 C6   N1 #5      C4 #9      H8        1  34   1   5     0    -174.507     0.005   0.000   0.000   0.247
 H2   C2 #7      C3 #8      H4        5   1   1   5     0     179.510     0.000   0.284  -1.386   0.314
 H2   C2 #7      C3 #8      H5        5   1   1   5     0     -61.821    -0.867   0.284  -1.386   0.314
 H2   C2 #7      C3 #8      H6        5   1   1   5     0      56.636    -0.744   0.284  -1.386   0.314
 H3   C2 #7      C3 #8      H4        5   1   1   5     0     -62.021    -0.871   0.284  -1.386   0.314
 H3   C2 #7      C3 #8      H5        5   1   1   5     0      56.649    -0.745   0.284  -1.386   0.314
 H3   C2 #7      C3 #8      H6        5   1   1   5     0     175.105    -0.004   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H9        5   1   1   5     0    -178.665     0.000   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H10       5   1   1   5     0     -60.129    -0.829   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H11       5   1   1   5     0      57.925    -0.777   0.284  -1.386   0.314
 H8   C4 #9      C5 #10     H9        5   1   1   5     0     -61.748    -0.866   0.284  -1.386   0.314
 H8   C4 #9      C5 #10     H10       5   1   1   5     0      56.788    -0.748   0.284  -1.386   0.314
 H8   C4 #9      C5 #10     H11       5   1   1   5     0     174.842    -0.005   0.284  -1.386   0.314
 H12  C6 #11     C7 #12     H14       5   1   1   5     0     -55.261    -0.708   0.284  -1.386   0.314
 H12  C6 #11     C7 #12     H15       5   1   1   5     0    -177.974    -0.001   0.284  -1.386   0.314
 H12  C6 #11     C7 #12     H16       5   1   1   5     0      62.835    -0.889   0.284  -1.386   0.314
 H13  C6 #11     C7 #12     H14       5   1   1   5     0    -172.491    -0.010   0.284  -1.386   0.314
 H13  C6 #11     C7 #12     H15       5   1   1   5     0      64.796    -0.927   0.284  -1.386   0.314
 H13  C6 #11     C7 #12     H16       5   1   1   5     0     -54.395    -0.685   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -8.0950


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -46.916    23.906    58.650   -34.744   -62.727    -8.095

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      F1 #2       3.043   -0.019    0.238   -0.258   16.426  3.374  0.066 
 O2 #4      F1 #2       3.797   -0.046    0.014   -0.061   13.207  3.374  0.066 
 N1 #5      O1 #3       4.055   -0.061    0.028   -0.089   36.841  3.767  0.072 
 N1 #5      O2 #4       3.165    0.155    0.603   -0.448   47.039  3.767  0.072 
 C2 #7      S1 #1       3.439    0.448    1.357   -0.910    4.032  4.180  0.128 
 C2 #7      F1 #2       3.666   -0.051    0.041   -0.092  -11.462  3.604  0.052 
 C2 #7      O2 #4       2.949    0.652    1.360   -0.708  -33.413  3.795  0.069 
 C3 #8      S1 #1       4.913   -0.073    0.015   -0.089    0.000  4.180  0.128 
 C3 #8      O2 #4       4.324   -0.046    0.013   -0.059    0.000  3.795  0.069 
 C3 #8      C1 #6       3.882   -0.068    0.081   -0.149    0.000  3.938  0.068 
 C4 #9      S1 #1       3.228    1.335    2.704   -1.370    4.292  4.180  0.128 
 C4 #9      F1 #2       3.020    0.119    0.445   -0.326  -13.872  3.604  0.052 
 C4 #9      O2 #4       3.423   -0.020    0.250   -0.271  -28.859  3.795  0.069 
 C4 #9      C3 #8       3.156    0.390    0.961   -0.570    0.000  3.938  0.068 
 C5 #10     S1 #1       3.641    0.075    0.704   -0.629    0.000  4.180  0.128 
 C5 #10     F1 #2       2.860    0.351    0.814   -0.463    0.000  3.604  0.052 
 C5 #10     O2 #4       4.325   -0.046    0.012   -0.058    0.000  3.795  0.069 
 C5 #10     C1 #6       3.054    0.663    1.368   -0.705    0.000  3.938  0.068 
 C5 #10     C2 #7       3.902   -0.068    0.076   -0.144    0.000  3.938  0.068 
 C6 #11     S1 #1       4.236   -0.127    0.108   -0.235    3.282  4.180  0.128 
 C6 #11     F1 #2       2.637    1.098    1.877   -0.779  -15.850  3.604  0.052 
 C6 #11     C3 #8       2.988    0.903    1.713   -0.810    0.000  3.938  0.068 
 C6 #11     C5 #10      3.077    0.591    1.263   -0.672    0.000  3.938  0.068 
 C7 #12     S1 #1       4.843   -0.079    0.019   -0.097    0.000  4.180  0.128 
 C7 #12     F1 #2       3.186    0.008    0.239   -0.231    0.000  3.604  0.052 
 C7 #12     C1 #6       3.011    0.810    1.581   -0.771    0.000  3.938  0.068 
 C7 #12     C2 #7       3.070    0.612    1.294   -0.682    0.000  3.938  0.068 
 C7 #12     C3 #8       3.467    0.017    0.328   -0.311    0.000  3.938  0.068 
 C7 #12     C4 #9       3.909   -0.068    0.074   -0.142    0.000  3.938  0.068 
 C7 #12     C5 #10      4.509   -0.044    0.012   -0.056    0.000  3.938  0.068 
 H1 #13     O1 #3       2.677    0.228    0.534   -0.306    0.000  3.368  0.034 
 H1 #13     O2 #4       2.942    0.017    0.183   -0.166    0.000  3.368  0.034 
 H1 #13     C2 #7       2.601    0.691    1.149   -0.458    0.000  3.599  0.028 
 H1 #13     C4 #9       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H1 #13     C6 #11      2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H1 #13     C7 #12      2.728    0.379    0.716   -0.338    0.000  3.599  0.028 
 H2 #14     S1 #1       3.572   -0.019    0.146   -0.166    0.000  3.929  0.044 
 H2 #14     O2 #4       3.104   -0.021    0.096   -0.117    0.000  3.368  0.034 
 H2 #14     C1 #6       2.570    0.797    1.292   -0.495    0.000  3.599  0.028 
 H2 #14     C4 #9       3.427   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H2 #14     C6 #11      2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H2 #14     C7 #12      2.858    0.189    0.440   -0.251    0.000  3.599  0.028 
 H2 #14     H1 #13      2.199    0.397    0.699   -0.302    0.000  2.970  0.022 
 H3 #15     S1 #1       3.125    0.292    0.685   -0.393    0.000  3.929  0.044 
 H3 #15     O2 #4       2.249    1.973    2.903   -0.929    0.000  3.368  0.034 
 H3 #15     C1 #6       2.824    0.229    0.500   -0.271    0.000  3.599  0.028 
 H3 #15     C4 #9       2.586    0.739    1.215   -0.475    0.000  3.599  0.028 
 H3 #15     C6 #11      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H3 #15     H1 #13      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4 #16     N1 #5       2.840    0.188    0.447   -0.259    0.000  3.563  0.030 
 H4 #16     C4 #9       2.866    0.180    0.426   -0.246    0.000  3.599  0.028 
 H4 #16     C6 #11      3.268   -0.012    0.094   -0.105    0.000  3.599  0.028 
 H4 #16     H2 #14      3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H4 #16     H3 #15      2.495    0.046    0.180   -0.134    0.000  2.970  0.022 
 H5 #17     N1 #5       3.507   -0.030    0.036   -0.066    0.000  3.563  0.030 
 H5 #17     H2 #14      2.497    0.045    0.179   -0.133    0.000  2.970  0.022 
 H5 #17     H3 #15      2.417    0.094    0.259   -0.165    0.000  2.970  0.022 
 H6 #18     N1 #5       2.900    0.129    0.355   -0.226    0.000  3.563  0.030 
 H6 #18     C4 #9       3.698   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H6 #18     C6 #11      2.737    0.363    0.693   -0.331    0.000  3.599  0.028 
 H6 #18     C7 #12      2.915    0.134    0.354   -0.221    0.000  3.599  0.028 
 H6 #18     H2 #14      2.514    0.038    0.165   -0.127    0.000  2.970  0.022 
 H6 #18     H3 #15      3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #19     S1 #1       4.265   -0.037    0.015   -0.052    0.000  3.929  0.044 
 H7 #19     C1 #6       3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7 #19     C2 #7       2.722    0.391    0.733   -0.343    0.000  3.599  0.028 
 H7 #19     C3 #8       2.800    0.261    0.547   -0.286    0.000  3.599  0.028 
 H7 #19     C6 #11      2.708    0.420    0.774   -0.354    0.000  3.599  0.028 
 H7 #19     H3 #15      2.893   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7 #19     H4 #16      2.190    0.418    0.728   -0.310    0.000  2.970  0.022 
 H8 #20     S1 #1       2.846    1.071    1.788   -0.717    0.000  3.929  0.044 
 H8 #20     O2 #4       2.741    0.149    0.412   -0.262    0.000  3.368  0.034 
 H8 #20     C1 #6       2.808    0.250    0.531   -0.281    0.000  3.599  0.028 
 H8 #20     C2 #7       2.630    0.608    1.035   -0.427    0.000  3.599  0.028 
 H8 #20     C3 #8       3.425   -0.025    0.052   -0.078    0.000  3.599  0.028 
 H8 #20     C6 #11      3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H8 #20     H3 #15      2.247    0.300    0.563   -0.263    0.000  2.970  0.022 
 H8 #20     H4 #16      3.132   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H9 #21     S1 #1       3.068    0.392    0.834   -0.443    0.000  3.929  0.044 
 H9 #21     F1 #2       2.349    0.305    0.679   -0.375    0.000  2.981  0.040 
 H9 #21     N1 #5       2.902    0.127    0.353   -0.225    0.000  3.563  0.030 
 H9 #21     C1 #6       2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H9 #21     C6 #11      3.513   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H9 #21     H7 #19      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #21     H8 #20      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H10 #22    S1 #1       4.312   -0.035    0.013   -0.048    0.000  3.929  0.044 
 H10 #22    N1 #5       3.511   -0.030    0.036   -0.065    0.000  3.563  0.030 
 H10 #22    H7 #19      2.453    0.069    0.219   -0.149    0.000  2.970  0.022 
 H10 #22    H8 #20      2.466    0.062    0.207   -0.145    0.000  2.970  0.022 
 H11 #23    F1 #2       2.987   -0.040    0.039   -0.079    0.000  2.981  0.040 
 H11 #23    N1 #5       2.889    0.139    0.371   -0.232    0.000  3.563  0.030 
 H11 #23    C1 #6       3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H11 #23    C6 #11      2.795    0.268    0.557   -0.289    0.000  3.599  0.028 
 H11 #23    H7 #19      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H11 #23    H8 #20      3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H12 #24    S1 #1       4.377   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H12 #24    F1 #2       2.272    0.501    0.965   -0.464    0.000  2.981  0.040 
 H12 #24    C1 #6       2.693    0.450    0.817   -0.367    0.000  3.599  0.028 
 H12 #24    C2 #7       3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H12 #24    C4 #9       2.740    0.358    0.687   -0.329    0.000  3.599  0.028 
 H12 #24    C5 #10      2.702    0.432    0.791   -0.359    0.000  3.599  0.028 
 H12 #24    H7 #19      3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H12 #24    H9 #21      3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H12 #24    H11 #23     2.151    0.519    0.867   -0.347    0.000  2.970  0.022 
 H13 #25    C1 #6       3.436   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H13 #25    C2 #7       2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H13 #25    C3 #8       2.673    0.495    0.880   -0.385    0.000  3.599  0.028 
 H13 #25    C4 #9       2.685    0.469    0.843   -0.374    0.000  3.599  0.028 
 H13 #25    C5 #10      3.333   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H13 #25    H4 #16      2.712   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H13 #25    H6 #18      2.281    0.242    0.481   -0.238    0.000  2.970  0.022 
 H13 #25    H7 #19      2.408    0.101    0.269   -0.169    0.000  2.970  0.022 
 H13 #25    H11 #23     2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H14 #26    F1 #2       2.741   -0.024    0.114   -0.138    0.000  2.981  0.040 
 H14 #26    N1 #5       2.897    0.131    0.359   -0.228    0.000  3.563  0.030 
 H14 #26    C1 #6       2.739    0.359    0.688   -0.329    0.000  3.599  0.028 
 H14 #26    C2 #7       3.515   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H14 #26    H1 #13      2.240    0.312    0.580   -0.268    0.000  2.970  0.022 
 H14 #26    H2 #14      3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H14 #26    H12 #24     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H14 #26    H13 #25     3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H15 #27    N1 #5       2.841    0.188    0.446   -0.259    0.000  3.563  0.030 
 H15 #27    C1 #6       3.399   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H15 #27    C2 #7       2.747    0.344    0.667   -0.323    0.000  3.599  0.028 
 H15 #27    C3 #8       2.956    0.102    0.303   -0.202    0.000  3.599  0.028 
 H15 #27    H1 #13      2.924   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H15 #27    H2 #14      2.318    0.191    0.406   -0.215    0.000  2.970  0.022 
 H15 #27    H6 #18      2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H15 #27    H12 #24     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H15 #27    H13 #25     2.574    0.016    0.126   -0.110    0.000  2.970  0.022 
 H16 #28    N1 #5       3.495   -0.029    0.038   -0.067    0.000  3.563  0.030 
 H16 #28    H12 #24     2.483    0.053    0.191   -0.138    0.000  2.970  0.022 
 H16 #28    H13 #25     2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SEMXOX

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    N1 #3        40    N2 #4         9
 N3 #5         9    N4 #6        40    N5 #7        42    C1 #8        37
 C2 #9        37    C3 #10       37    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14        2    C8 #15        2    C9 #16        3
 C10 #17       1    C11 #18       4    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24       28
 H7 #25        5    H8 #26        5    H9 #27        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   O2 #2       O=CO   N1 #3       NC=C   N2 #4       N=N 
 N3 #5       N=N    N4 #6       NC=C   N5 #7       NSP    C1 #8       CB  
 C2 #9       CB     C3 #10      CB     C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      C=C    C8 #15      C=C    C9 #16      COO 
 C10 #17     CR     C11 #18     CSP    H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HNCC
 H7 #25      HC     H8 #26      HC     H9 #27      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.430    O2 #2     -0.570    N1 #3     -0.158    N2 #4     -0.042
 N3 #5     -0.042    N4 #6     -0.458    N5 #7     -0.557    C1 #8     -0.150
 C2 #9     -0.150    C3 #10    -0.150    C4 #11    -0.150    C5 #12    -0.150
 C6 #13     0.100    C7 #14     0.200    C8 #15     0.079    C9 #16     0.706
 C10 #17    0.280    C11 #18    0.492    H1 #19     0.150    H2 #20     0.150
 H3 #21     0.150    H4 #22     0.150    H5 #23     0.150    H6 #24     0.400
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    N5 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    C11 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.67184
 
 Bond Stretching          2.99507
 Angle Bending           29.68582
 Out-of-Plane Bending    -0.40433
 Stretch-Bend             0.13886
 Bond Torsion
     Rotatable Bonds      8.46183
     Ring Bonds           5.07963
     Total Torsion       13.54147
 Nonbonded
     vdW Repulsion       60.32623
     vdW Attraction     -31.39100
     Net vdW             28.93522
 Electrostatic          -44.22027
 
     RMS gradient =  9.58E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C9 #16         6    3     0      1.357    1.355    0.002     0.002     5.801
 O1 #1      C10 #17        6    1     0      1.430    1.418    0.012     0.049     5.047
 O2 #2      C9 #16         7    3     0      1.225    1.222    0.003     0.008    12.950
 N1 #3      N2 #4         40    9     0      1.393    1.352    0.041     0.495     4.382
 N1 #3      C6 #13        40   37     0      1.419    1.398    0.021     0.179     6.168
 N1 #3      C7 #14        40    2     0      1.377    1.370    0.007     0.021     6.110
 N2 #4      N3 #5          9    9     0      1.276    1.243    0.033     0.531     7.256
 N3 #5      N4 #6          9   40     0      1.361    1.352    0.009     0.028     4.382
 N4 #6      C7 #14        40    2     0      1.367    1.370   -0.003     0.003     6.110
 N4 #6      H6 #24        40   28     0      1.020    1.018    0.002     0.002     6.576
 N5 #7      C11 #18       42    4     0      1.161    1.160    0.001     0.001    16.582
 C1 #8      C2 #9         37   37     0      1.397    1.374    0.023     0.205     5.573
 C1 #8      C6 #13        37   37     0      1.406    1.374    0.032     0.396     5.573
 C1 #8      H1 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C2 #9      C3 #10        37   37     0      1.392    1.374    0.018     0.119     5.573
 C2 #9      H2 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #10     C4 #11        37   37     0      1.392    1.374    0.018     0.130     5.573
 C3 #10     H3 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #11     C5 #12        37   37     0      1.399    1.374    0.025     0.232     5.573
 C4 #11     H4 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #12     C6 #13        37   37     0      1.404    1.374    0.030     0.332     5.573
 C5 #12     H5 #23        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #14     C8 #15         2    2     0      1.349    1.333    0.016     0.167     9.505
 C8 #15     C9 #16         2    3     1      1.483    1.468    0.015     0.070     4.565
 C8 #15     C11 #18        2    4     1      1.419    1.415    0.004     0.007     5.657
 C10 #17    H7 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #17    H8 #26         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #17    H9 #27         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.9951


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C9   O1 #1      C10    3    6    1    0     114.535    108.055      6.480      0.811      0.923
 N2   N1 #3      C6     9   40   37    0     114.748    112.751      1.997      0.107      1.236
 N2   N1 #3      C7     9   40    2    0     109.202    119.196     -9.994      2.619      1.118
 C6   N1 #3      C7    37   40    2    0     129.499    117.022     12.477      3.268      1.049
 N1   N2 #4      N3    40    9    9    0     108.563    106.413      2.150      0.159      1.594
 N2   N3 #5      N4     9    9   40    0     107.698    106.413      1.285      0.057      1.594
 N3   N4 #6      C7     9   40    2    0     111.393    119.196     -7.803      1.574      1.118
 N3   N4 #6      H6     9   40   28    0     121.018    112.549      8.469      1.145      0.774
 C7   N4 #6      H6     2   40   28    0     119.890    111.053      8.837      1.232      0.767
 C2   C1 #8      C6    37   37   37    0     121.264    119.977      1.287      0.024      0.669
 C2   C1 #8      H1    37   37    5    0     118.935    120.571     -1.636      0.033      0.563
 C6   C1 #8      H1    37   37    5    0     119.796    120.571     -0.775      0.007      0.563
 C1   C2 #9      C3    37   37   37    0     119.928    119.977     -0.049      0.000      0.669
 C1   C2 #9      H2    37   37    5    0     119.952    120.571     -0.619      0.005      0.563
 C3   C2 #9      H2    37   37    5    0     120.120    120.571     -0.451      0.003      0.563
 C2   C3 #10     C4    37   37   37    0     119.806    119.977     -0.171      0.000      0.669
 C2   C3 #10     H3    37   37    5    0     120.096    120.571     -0.475      0.003      0.563
 C4   C3 #10     H3    37   37    5    0     120.096    120.571     -0.475      0.003      0.563
 C3   C4 #11     C5    37   37   37    0     120.175    119.977      0.198      0.001      0.669
 C3   C4 #11     H4    37   37    5    0     119.904    120.571     -0.667      0.006      0.563
 C5   C4 #11     H4    37   37    5    0     119.921    120.571     -0.650      0.005      0.563
 C4   C5 #12     C6    37   37   37    0     120.995    119.977      1.018      0.015      0.669
 C4   C5 #12     H5    37   37    5    0     118.017    120.571     -2.554      0.082      0.563
 C6   C5 #12     H5    37   37    5    0     120.965    120.571      0.394      0.002      0.563
 N1   C6 #13     C1    40   37   37    0     119.353    121.633     -2.280      0.121      1.045
 N1   C6 #13     C5    40   37   37    0     122.810    121.633      1.177      0.031      1.045
 C1   C6 #13     C5    37   37   37    0     117.814    119.977     -2.163      0.070      0.669
 N1   C7 #14     N4    40    2   40    0     102.303    128.436    -26.133     16.801      0.949
 N1   C7 #14     C8    40    2    2    0     130.731    126.830      3.901      0.251      0.773
 N4   C7 #14     C8    40    2    2    0     126.746    126.830     -0.084      0.000      0.773
 C7   C8 #15     C9     2    2    3    1     118.279    111.297      6.982      0.554      0.545
 C7   C8 #15     C11    2    2    4    1     122.932    121.053      1.879      0.069      0.902
 C9   C8 #15     C11    3    2    4    2     118.668    119.739     -1.071      0.022      0.878
 O1   C9 #16     O2     6    3    7    0     124.937    124.425      0.512      0.007      1.155
 O1   C9 #16     C8     6    3    2    1     110.826    106.510      4.316      0.369      0.932
 O2   C9 #16     C8     7    3    2    1     124.236    122.623      1.613      0.053      0.936
 O1   C10 #17    H7     6    1    5    0     110.422    108.577      1.845      0.058      0.781
 O1   C10 #17    H8     6    1    5    0     110.447    108.577      1.870      0.059      0.781
 O1   C10 #17    H9     6    1    5    0     108.031    108.577     -0.546      0.005      0.781
 H7   C10 #17    H8     5    1    5    0     110.808    108.836      1.972      0.043      0.516
 H7   C10 #17    H9     5    1    5    0     108.525    108.836     -0.311      0.001      0.516
 H8   C10 #17    H9     5    1    5    0     108.523    108.836     -0.313      0.001      0.516
 N5   C11 #18    C8    42    4    2    1     178.982    180.000     -1.018      0.011      0.474

     TOTAL ANGLE STRAIN ENERGY =    29.6858


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C9   O1 #1      C10    3    6    1    0     114.535      6.480      0.002      0.009      0.252
 C10  O1 #1      C9     1    6    3    0     114.535      6.480      0.012     -0.029     -0.153
 N2   N1 #3      C6     9   40   37    0     114.748      1.997      0.041      0.062      0.300
 C6   N1 #3      N2    37   40    9    0     114.748      1.997      0.021      0.031      0.300
 N2   N1 #3      C7     9   40    2    0     109.202     -9.994      0.041     -0.311      0.300
 C7   N1 #3      N2     2   40    9    0     109.202     -9.994      0.007     -0.053      0.300
 C6   N1 #3      C7    37   40    2    0     129.499     12.477      0.021      0.193      0.300
 C7   N1 #3      C6     2   40   37    0     129.499     12.477      0.007      0.066      0.300
 N1   N2 #4      N3    40    9    9    0     108.563      2.150      0.041      0.067      0.300
 N3   N2 #4      N1     9    9   40    0     108.563      2.150      0.033      0.053      0.300
 N2   N3 #5      N4     9    9   40    0     107.698      1.285      0.033      0.032      0.300
 N4   N3 #5      N2    40    9    9    0     107.698      1.285      0.009      0.009      0.300
 N3   N4 #6      C7     9   40    2    0     111.393     -7.803      0.009     -0.056      0.300
 C7   N4 #6      N3     2   40    9    0     111.393     -7.803     -0.003      0.015      0.300
 N3   N4 #6      H6     9   40   28    0     121.018      8.469      0.009      0.060      0.300
 H6   N4 #6      N3    28   40    9    0     121.018      8.469      0.002      0.004      0.100
 C7   N4 #6      H6     2   40   28    0     119.890      8.837     -0.003     -0.019      0.342
 H6   N4 #6      C7    28   40    2    0     119.890      8.837      0.002      0.007      0.156
 C2   C1 #8      C6    37   37   37    0     121.264      1.287      0.023     -0.031     -0.411
 C6   C1 #8      C2    37   37   37    0     121.264      1.287      0.032     -0.043     -0.411
 C2   C1 #8      H1    37   37    5    0     118.935     -1.636      0.023     -0.024      0.250
 H1   C1 #8      C2     5   37   37    0     118.935     -1.636      0.004     -0.005      0.279
 C6   C1 #8      H1    37   37    5    0     119.796     -0.775      0.032     -0.016      0.250
 H1   C1 #8      C6     5   37   37    0     119.796     -0.775      0.004     -0.002      0.279
 C1   C2 #9      C3    37   37   37    0     119.928     -0.049      0.023      0.001     -0.411
 C3   C2 #9      C1    37   37   37    0     119.928     -0.049      0.018      0.001     -0.411
 C1   C2 #9      H2    37   37    5    0     119.952     -0.619      0.023     -0.009      0.250
 H2   C2 #9      C1     5   37   37    0     119.952     -0.619      0.003     -0.001      0.279
 C3   C2 #9      H2    37   37    5    0     120.120     -0.451      0.018     -0.005      0.250
 H2   C2 #9      C3     5   37   37    0     120.120     -0.451      0.003     -0.001      0.279
 C2   C3 #10     C4    37   37   37    0     119.806     -0.171      0.018      0.003     -0.411
 C4   C3 #10     C2    37   37   37    0     119.806     -0.171      0.018      0.003     -0.411
 C2   C3 #10     H3    37   37    5    0     120.096     -0.475      0.018     -0.005      0.250
 H3   C3 #10     C2     5   37   37    0     120.096     -0.475      0.003     -0.001      0.279
 C4   C3 #10     H3    37   37    5    0     120.096     -0.475      0.018     -0.005      0.250
 H3   C3 #10     C4     5   37   37    0     120.096     -0.475      0.003     -0.001      0.279
 C3   C4 #11     C5    37   37   37    0     120.175      0.198      0.018     -0.004     -0.411
 C5   C4 #11     C3    37   37   37    0     120.175      0.198      0.025     -0.005     -0.411
 C3   C4 #11     H4    37   37    5    0     119.904     -0.667      0.018     -0.008      0.250
 H4   C4 #11     C3     5   37   37    0     119.904     -0.667      0.003     -0.001      0.279
 C5   C4 #11     H4    37   37    5    0     119.921     -0.650      0.025     -0.010      0.250
 H4   C4 #11     C5     5   37   37    0     119.921     -0.650      0.003     -0.001      0.279
 C4   C5 #12     C6    37   37   37    0     120.995      1.018      0.025     -0.026     -0.411
 C6   C5 #12     C4    37   37   37    0     120.995      1.018      0.030     -0.031     -0.411
 C4   C5 #12     H5    37   37    5    0     118.017     -2.554      0.025     -0.040      0.250
 H5   C5 #12     C4     5   37   37    0     118.017     -2.554      0.002     -0.004      0.279
 C6   C5 #12     H5    37   37    5    0     120.965      0.394      0.030      0.007      0.250
 H5   C5 #12     C6     5   37   37    0     120.965      0.394      0.002      0.001      0.279
 N1   C6 #13     C1    40   37   37    0     119.353     -2.280      0.021     -0.106      0.901
 C1   C6 #13     N1    37   37   40    0     119.353     -2.280      0.032     -0.080      0.429
 N1   C6 #13     C5    40   37   37    0     122.810      1.177      0.021      0.055      0.901
 C5   C6 #13     N1    37   37   40    0     122.810      1.177      0.030      0.038      0.429
 C1   C6 #13     C5    37   37   37    0     117.814     -2.163      0.032      0.072     -0.411
 C5   C6 #13     C1    37   37   37    0     117.814     -2.163      0.030      0.066     -0.411
 N1   C7 #14     N4    40    2   40    0     102.303    -26.133      0.007     -0.138      0.300
 N4   C7 #14     N1    40    2   40    0     102.303    -26.133     -0.003      0.050      0.300
 N1   C7 #14     C8    40    2    2    0     130.731      3.901      0.007      0.027      0.390
 C8   C7 #14     N1     2    2   40    0     130.731      3.901      0.016      0.045      0.289
 N4   C7 #14     C8    40    2    2    0     126.746     -0.084     -0.003      0.000      0.390
 C8   C7 #14     N4     2    2   40    0     126.746     -0.084      0.016     -0.001      0.289
 C7   C8 #15     C9     2    2    3    2     118.279      6.982      0.016      0.043      0.155
 C9   C8 #15     C7     3    2    2    2     118.279      6.982      0.015      0.029      0.112
 C7   C8 #15     C11    2    2    4    2     122.932      1.879      0.016      0.022      0.300
 C11  C8 #15     C7     4    2    2    2     122.932      1.879      0.004      0.006      0.300
 C9   C8 #15     C11    3    2    4    3     118.668     -1.071      0.015     -0.012      0.300
 C11  C8 #15     C9     4    2    3    3     118.668     -1.071      0.004     -0.003      0.300
 O1   C9 #16     O2     6    3    7    0     124.937      0.512      0.002      0.001      0.494
 O2   C9 #16     O1     7    3    6    0     124.937      0.512      0.003      0.002      0.578
 O1   C9 #16     C8     6    3    2    1     110.826      4.316      0.002      0.011      0.473
 C8   C9 #16     O1     2    3    6    1     110.826      4.316      0.015      0.069      0.429
 O2   C9 #16     C8     7    3    2    1     124.236      1.613      0.003      0.009      0.794
 C8   C9 #16     O2     2    3    7    1     124.236      1.613      0.015      0.013      0.214
 O1   C10 #17    H7     6    1    5    0     110.422      1.845      0.012      0.024      0.436
 H7   C10 #17    O1     5    1    6    0     110.422      1.845      0.001      0.000      0.013
 O1   C10 #17    H8     6    1    5    0     110.447      1.870      0.012      0.024      0.436
 H8   C10 #17    O1     5    1    6    0     110.447      1.870      0.001      0.000      0.013
 O1   C10 #17    H9     6    1    5    0     108.031     -0.546      0.012     -0.007      0.436
 H9   C10 #17    O1     5    1    6    0     108.031     -0.546      0.000      0.000      0.013
 H7   C10 #17    H8     5    1    5    0     110.808      1.972      0.001      0.001      0.115
 H8   C10 #17    H7     5    1    5    0     110.808      1.972      0.001      0.001      0.115
 H7   C10 #17    H9     5    1    5    0     108.525     -0.311      0.001      0.000      0.115
 H9   C10 #17    H7     5    1    5    0     108.525     -0.311      0.000      0.000      0.115
 H8   C10 #17    H9     5    1    5    0     108.523     -0.313      0.001      0.000      0.115
 H9   C10 #17    H8     5    1    5    0     108.523     -0.313      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1389


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C6   C7 #14         9 40 37  2       -24.036      -0.063     -0.005
 N2   N1   C7   C6 #13         9 40  2 37        23.060      -0.058     -0.005
 C6   N1   C7   N2 #4         37 40  2  9       -28.644      -0.090     -0.005
 N3   N4   C7   H6 #24         9 40  2 28        25.927      -0.074     -0.005
 N3   N4   H6   C7 #14         9 40 28  2       -28.361      -0.088     -0.005
 C7   N4   H6   N3 #5          2 40 28  9        28.006      -0.086     -0.005
 C2   C1   C6   H1 #19        37 37 37  5         0.684       0.000      0.015
 C2   C1   H1   C6 #13        37 37  5 37        -0.668       0.000      0.015
 C6   C1   H1   C2 #9         37 37  5 37         0.674       0.000      0.015
 C1   C2   C3   H2 #20        37 37 37  5        -0.075       0.000      0.015
 C1   C2   H2   C3 #10        37 37  5 37         0.075       0.000      0.015
 C3   C2   H2   C1 #8         37 37  5 37        -0.075       0.000      0.015
 C2   C3   C4   H3 #21        37 37 37  5         0.293       0.000      0.015
 C2   C3   H3   C4 #11        37 37  5 37        -0.293       0.000      0.015
 C4   C3   H3   C2 #9         37 37  5 37         0.293       0.000      0.015
 C3   C4   C5   H4 #22        37 37 37  5         0.278       0.000      0.015
 C3   C4   H4   C5 #12        37 37  5 37        -0.278       0.000      0.015
 C5   C4   H4   C3 #10        37 37  5 37         0.278       0.000      0.015
 C4   C5   C6   H5 #23        37 37 37  5         1.542       0.001      0.015
 C4   C5   H5   C6 #13        37 37  5 37        -1.497       0.001      0.015
 C6   C5   H5   C4 #11        37 37  5 37         1.541       0.001      0.015
 N1   C6   C1   C5 #12        40 37 37 37        -1.507       0.002      0.046
 N1   C6   C5   C1 #8         40 37 37 37         1.563       0.002      0.046
 C1   C6   C5   N1 #3         37 37 37 40        -1.485       0.002      0.046
 N1   C7   N4   C8 #15        40  2 40  2        -3.953       0.007      0.020
 N1   C7   C8   N4 #6         40  2  2 40         5.100       0.011      0.020
 N4   C7   C8   N1 #3         40  2  2 40        -4.822       0.010      0.020
 C7   C8   C9   C11 #18        2  2  3  4        -3.416       0.005      0.020
 C7   C8   C11  C9 #16         2  2  4  3         3.584       0.006      0.020
 C9   C8   C11  C7 #14         3  2  4  2        -3.428       0.005      0.020
 O1   C9   O2   C8 #15         6  3  7  2        -0.321       0.000      0.127
 O1   C9   C8   O2 #2          6  3  2  7         0.281       0.000      0.127
 O2   C9   C8   O1 #1          7  3  2  6        -0.318       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4043


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C9 #16     C8 #15     C7        6   3   2   2     1    -166.450     0.078  -0.143   1.466   0.000
 O1   C9 #16     C8 #15     C11       6   3   2   4     1      17.444     0.225   0.000   2.500   0.000
 O2   C9 #16     O1 #1      C10       7   3   6   1     0       0.461    -0.252   0.682   7.184  -0.935
 O2   C9 #16     C8 #15     C7        7   3   2   2     1      13.210     0.461   0.362   1.978   0.000
 O2   C9 #16     C8 #15     C11       7   3   2   4     1    -162.897     0.216   0.000   2.500   0.000
 N1   N2 #4      N3 #5      N4       40   9   9  40     0       5.633     0.116   0.000  12.000   0.000
 N1   C6 #13     C1 #8      C2       40  37  37  37     0     179.798     0.000   0.000   7.000   0.000
 N1   C6 #13     C1 #8      H1       40  37  37   5     0      -0.990     0.002   0.000   7.000   0.000
 N1   C6 #13     C5 #12     C4       40  37  37  37     0    -179.742     0.000   0.000   7.000   0.000
 N1   C6 #13     C5 #12     H5       40  37  37   5     0      -1.540     0.005   0.000   7.000   0.000
 N1   C7 #14     N4 #6      N3       40   2  40   9     0       8.852     0.088   0.000   3.700   0.000
 N1   C7 #14     N4 #6      H6       40   2  40  28     0     158.567     0.494   0.000   3.700   0.000
 N1   C7 #14     C8 #15     C9       40   2   2   3     0    -176.774     0.038   0.000  12.000   0.000
 N1   C7 #14     C8 #15     C11      40   2   2   4     0      -0.845     0.003   0.000  12.000   0.000
 N2   N1 #3      C6 #13     C1        9  40  37  37     0     -54.189     2.631   0.000   4.000   0.000
 N2   N1 #3      C6 #13     C5        9  40  37  37     0     124.018     2.748   0.000   4.000   0.000
 N2   N1 #3      C7 #14     N4        9  40   2  40     0      -5.256     0.031   0.000   3.700   0.000
 N2   N1 #3      C7 #14     C8        9  40   2   2     0     169.524     0.122   0.000   3.700   0.000
 N2   N3 #5      N4 #6      C7        9   9  40   2     0      -9.460     0.097   0.000   3.600   0.000
 N2   N3 #5      N4 #6      H6        9   9  40  28     0    -158.784     0.471   0.000   3.600   0.000
 N3   N2 #4      N1 #3      C6        9   9  40  37     0    -154.590     0.663   0.000   3.600   0.000
 N3   N2 #4      N1 #3      C7        9   9  40   2     0      -0.140     0.000   0.000   3.600   0.000
 N3   N4 #6      C7 #14     C8        9  40   2   2     0    -166.212     0.210   0.000   3.700   0.000
 N4   C7 #14     N1 #3      C6       40   2  40  37     0     144.239     1.264   0.000   3.700   0.000
 N4   C7 #14     C8 #15     C9       40   2   2   3     0      -3.144     0.036   0.000  12.000   0.000
 N4   C7 #14     C8 #15     C11      40   2   2   4     0     172.786     0.189   0.000  12.000   0.000
 C1   C2 #9      C3 #10     C4       37  37  37  37     0      -0.438     0.000   0.000   7.000   0.000
 C1   C2 #9      C3 #10     H3       37  37  37   5     0     179.900     0.000   0.000   7.000   0.000
 C1   C6 #13     N1 #3      C7       37  37  40   2     0     157.672     0.577   0.000   4.000   0.000
 C1   C6 #13     C5 #12     C4       37  37  37  37     0      -1.509     0.005   0.000   7.000   0.000
 C1   C6 #13     C5 #12     H5       37  37  37   5     0     176.692     0.023   0.000   7.000   0.000
 C2   C1 #8      C6 #13     C5       37  37  37  37     0       1.502     0.005   0.000   7.000   0.000
 C2   C3 #10     C4 #11     C5       37  37  37  37     0       0.428     0.000   0.000   7.000   0.000
 C2   C3 #10     C4 #11     H4       37  37  37   5     0    -179.251     0.001   0.000   7.000   0.000
 C3   C2 #9      C1 #8      C6       37  37  37  37     0      -0.549     0.001   0.000   7.000   0.000
 C3   C2 #9      C1 #8      H1       37  37  37   5     0    -179.768     0.000   0.000   7.000   0.000
 C3   C4 #11     C5 #12     C6       37  37  37  37     0       0.571     0.001   0.000   7.000   0.000
 C3   C4 #11     C5 #12     H5       37  37  37   5     0    -177.682     0.011   0.000   7.000   0.000
 C4   C3 #10     C2 #9      H2       37  37  37   5     0     179.648     0.000   0.000   7.000   0.000
 C5   C4 #11     C3 #10     H3       37  37  37   5     0    -179.910     0.000   0.000   7.000   0.000
 C5   C6 #13     N1 #3      C7       37  37  40   2     0     -24.122     0.668   0.000   4.000   0.000
 C5   C6 #13     C1 #8      H1       37  37  37   5     0    -179.286     0.001   0.000   7.000   0.000
 C6   N1 #3      C7 #14     C8       37  40   2   2     0     -40.981     1.591   0.000   3.700   0.000
 C6   C1 #8      C2 #9      H2       37  37  37   5     0     179.364     0.001   0.000   7.000   0.000
 C6   C5 #12     C4 #11     H4       37  37  37   5     0    -179.750     0.000   0.000   7.000   0.000
 C8   C7 #14     N4 #6      H6        2   2  40  28     0     -16.497    -0.134   0.000   3.756  -0.530
 C8   C9 #16     O1 #1      C10       2   3   6   1     2    -179.882     0.000   0.000   5.500   0.000
 C9   O1 #1      C10 #17    H7        3   6   1   5     0     -61.732     0.421   0.572   0.000  -0.304
 C9   O1 #1      C10 #17    H8        3   6   1   5     0      61.181     0.424   0.572   0.000  -0.304
 C9   O1 #1      C10 #17    H9        3   6   1   5     0     179.730     0.000   0.572   0.000  -0.304
 H1   C1 #8      C2 #9      H2        5  37  37   5     0       0.146     0.000   0.000   7.000   0.000
 H2   C2 #9      C3 #10     H3        5  37  37   5     0      -0.013     0.000   0.000   7.000   0.000
 H3   C3 #10     C4 #11     H4        5  37  37   5     0       0.411     0.000   0.000   7.000   0.000
 H4   C4 #11     C5 #12     H5        5  37  37   5     0       1.997     0.008   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    13.5415


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -6.823    28.935    60.326   -31.391   -44.220     8.462

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O2 #2       4.188   -0.049    0.015   -0.064    7.057  3.717  0.070 
 N3 #5      O2 #2       3.968   -0.059    0.025   -0.084    1.979  3.655  0.072 
 N4 #6      O1 #1       4.200   -0.051    0.016   -0.067   15.389  3.742  0.071 
 N4 #6      O2 #2       2.665    1.894    3.095   -1.202   31.933  3.717  0.070 
 N5 #7      O1 #1       3.381   -0.023    0.253   -0.276   23.187  3.742  0.071 
 N5 #7      N1 #3       3.831   -0.072    0.088   -0.159    7.532  3.890  0.072 
 C1 #8      N2 #4       2.921    1.515    2.554   -1.039    0.528  4.015  0.066 
 C1 #8      N3 #5       4.165   -0.063    0.041   -0.104    0.496  4.015  0.066 
 C1 #8      N4 #6       4.539   -0.049    0.016   -0.065    4.972  4.055  0.068 
 C1 #8      N5 #7       4.537   -0.049    0.016   -0.065    6.050  4.055  0.068 
 C2 #9      N1 #3       3.728   -0.040    0.195   -0.235    1.562  4.055  0.068 
 C2 #9      N2 #4       4.247   -0.060    0.032   -0.092    0.487  4.015  0.066 
 C3 #10     N1 #3       4.239   -0.063    0.038   -0.101    1.835  4.055  0.068 
 C4 #11     N1 #3       3.753   -0.045    0.180   -0.225    1.552  4.055  0.068 
 C4 #11     N5 #7       4.198   -0.065    0.043   -0.108    6.532  4.055  0.068 
 C4 #11     C1 #8       2.781    4.159    6.071   -1.912    1.980  4.193  0.068 
 C5 #12     N2 #4       3.506    0.033    0.354   -0.321    0.441  4.015  0.066 
 C5 #12     N3 #5       4.357   -0.055    0.023   -0.078    0.475  4.015  0.066 
 C5 #12     N4 #6       4.116   -0.067    0.056   -0.123    5.476  4.055  0.068 
 C5 #12     N5 #7       3.520    0.048    0.389   -0.341    7.773  4.055  0.068 
 C5 #12     C2 #9       2.787    4.068    5.953   -1.885    1.975  4.193  0.068 
 C6 #13     N3 #5       3.415    0.101    0.481   -0.380   -0.302  4.015  0.066 
 C6 #13     N4 #6       3.459    0.095    0.477   -0.382   -3.251  4.055  0.068 
 C6 #13     N5 #7       3.708   -0.035    0.208   -0.243   -4.922  4.055  0.068 
 C6 #13     C3 #10      2.821    3.610    5.354   -1.744   -1.301  4.193  0.068 
 C7 #14     O1 #1       3.568   -0.024    0.213   -0.238   -5.920  3.936  0.063 
 C7 #14     O2 #2       2.828    1.517    2.516   -0.999   -9.866  3.916  0.061 
 C7 #14     N5 #7       3.508    0.056    0.405   -0.349   -7.800  4.055  0.068 
 C7 #14     C1 #8       3.734   -0.002    0.286   -0.289   -1.974  4.193  0.068 
 C7 #14     C4 #11      4.478   -0.059    0.029   -0.088   -2.200  4.193  0.068 
 C7 #14     C5 #12      3.093    1.307    2.279   -0.972   -2.377  4.193  0.068 
 C8 #15     N2 #4       3.577   -0.003    0.279   -0.282   -0.229  4.015  0.066 
 C8 #15     N3 #5       3.546    0.012    0.310   -0.298   -0.231  4.015  0.066 
 C8 #15     C1 #8       4.480   -0.059    0.029   -0.088   -0.873  4.193  0.068 
 C8 #15     C4 #11      4.717   -0.048    0.015   -0.063   -0.830  4.193  0.068 
 C8 #15     C5 #12      3.432    0.263    0.761   -0.498   -1.136  4.193  0.068 
 C8 #15     C6 #13      3.246    0.680    1.394   -0.713    0.600  4.193  0.068 
 C9 #16     N1 #3       3.770   -0.064    0.121   -0.185   -7.268  3.938  0.070 
 C9 #16     N3 #5       4.206   -0.058    0.025   -0.083   -2.313  3.892  0.069 
 C9 #16     N4 #6       2.878    1.506    2.566   -1.060  -27.489  3.938  0.070 
 C9 #16     N5 #7       3.532   -0.013    0.270   -0.283  -27.331  3.938  0.070 
 C9 #16     C6 #13      4.675   -0.044    0.012   -0.056    4.959  4.095  0.067 
 C10 #17    O2 #2       2.669    1.941    3.133   -1.192  -14.620  3.747  0.067 
 C10 #17    C8 #15      3.655   -0.012    0.258   -0.270    1.495  4.075  0.067 
 C11 #18    O1 #1       2.674    2.873    4.349   -1.475  -19.350  3.909  0.064 
 C11 #18    O2 #2       3.623   -0.045    0.151   -0.196  -19.021  3.889  0.062 
 C11 #18    N1 #3       3.023    1.072    1.955   -0.883   -6.302  4.032  0.068 
 C11 #18    N2 #4       4.352   -0.054    0.022   -0.076   -1.559  3.991  0.067 
 C11 #18    N4 #6       3.721   -0.043    0.187   -0.231  -14.886  4.032  0.068 
 C11 #18    C1 #8       4.314   -0.065    0.044   -0.109   -5.617  4.174  0.068 
 C11 #18    C4 #11      4.239   -0.067    0.056   -0.123   -5.716  4.174  0.068 
 C11 #18    C5 #12      3.224    0.700    1.422   -0.722   -7.486  4.174  0.068 
 C11 #18    C6 #13      3.254    0.612    1.293   -0.681    4.946  4.174  0.068 
 C11 #18    C10 #17     4.093   -0.066    0.059   -0.125   11.043  4.053  0.067 
 H1 #19     N1 #3       2.659    0.495    0.891   -0.396   -2.179  3.563  0.030 
 H1 #19     N2 #4       2.766    0.215    0.496   -0.281   -0.743  3.489  0.031 
 H1 #19     C3 #10      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H1 #19     C4 #11      3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H1 #19     C5 #12      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H1 #19     C7 #14      3.989   -0.022    0.013   -0.035    2.466  3.793  0.025 
 H2 #20     C4 #11      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H2 #20     C5 #12      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H2 #20     C6 #13      3.424   -0.008    0.088   -0.096    1.075  3.793  0.025 
 H2 #20     H1 #19      2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 H3 #21     C1 #8       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #21     C5 #12      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #21     C6 #13      3.908   -0.024    0.017   -0.040    1.258  3.793  0.025 
 H3 #21     H2 #20      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H4 #22     C1 #8       3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H4 #22     C2 #9       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H4 #22     C6 #13      3.420   -0.007    0.089   -0.096    1.077  3.793  0.025 
 H4 #22     H3 #21      2.479    0.055    0.194   -0.140    2.215  2.970  0.022 
 H5 #23     N1 #3       2.744    0.322    0.646   -0.323   -2.113  3.563  0.030 
 H5 #23     N2 #4       3.801   -0.025    0.010   -0.036   -0.543  3.489  0.031 
 H5 #23     N4 #6       3.847   -0.025    0.011   -0.036   -5.854  3.563  0.030 
 H5 #23     N5 #7       3.420   -0.028    0.050   -0.078   -7.996  3.563  0.030 
 H5 #23     C1 #8       3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #23     C2 #9       3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H5 #23     C3 #10      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H5 #23     C7 #14      2.871    0.338    0.636   -0.298    3.410  3.793  0.025 
 H5 #23     C8 #15      3.000    0.176    0.401   -0.225    1.297  3.793  0.025 
 H5 #23     C11 #18     2.964    0.193    0.429   -0.236    8.134  3.763  0.025 
 H5 #23     H4 #22      2.451    0.071    0.221   -0.150    2.240  2.970  0.022 
 H6 #24     O2 #2       1.995    0.078    0.220   -0.142  -37.032  2.443  0.019 
 H6 #24     C8 #15      2.704    0.208    0.487   -0.278    2.872  3.403  0.031 
 H6 #24     C9 #16      2.612    0.231    0.529   -0.298   35.204  3.299  0.033 
 H7 #25     O2 #2       2.670    0.157    0.432   -0.275    0.000  3.280  0.036 
 H7 #25     C8 #15      4.013   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H7 #25     C9 #16      2.649    0.609    1.033   -0.423    0.000  3.633  0.027 
 H8 #26     O2 #2       2.668    0.159    0.435   -0.276    0.000  3.280  0.036 
 H8 #26     C8 #15      4.010   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H8 #26     C9 #16      2.646    0.620    1.047   -0.427    0.000  3.633  0.027 
 H9 #27     C9 #16      3.257   -0.005    0.107   -0.112    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SETHAA

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    O1 #3        32    O2 #4        32
 O3 #5        32    O4 #6        32    C1 #7         1    C2 #8         1
 C3 #9         2    C4 #10        2    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    S2 #2       SO2    O1 #3       O2S    O2 #4       O2S 
 O3 #5       O2S    O4 #6       O2S    C1 #7       CR     C2 #8       CR  
 C3 #9       C=C    C4 #10      C=C    C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.212    S2 #2      1.212    O1 #3     -0.650    O2 #4     -0.650
 O3 #5     -0.650    O4 #6     -0.650    C1 #7      0.105    C2 #8      0.105
 C3 #9     -0.045    C4 #10    -0.167    C5 #11     0.028    C6 #12    -0.150
 C7 #13    -0.150    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 H1 #17     0.150    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150    H10 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.49051
 
 Bond Stretching          1.43448
 Angle Bending            8.19868
 Out-of-Plane Bending     0.03567
 Stretch-Bend            -0.18143
 Bond Torsion
     Rotatable Bonds      7.26996
     Ring Bonds           0.43115
     Total Torsion        7.70112
 Nonbonded
     vdW Repulsion       48.99932
     vdW Attraction     -29.11171
     Net vdW             19.88761
 Electrostatic          -41.56664
 
     RMS gradient =  2.80E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      O2 #4         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      C1 #7         18    1     0      1.767    1.772   -0.005     0.005     3.258
 S1 #1      C4 #10        18    2     0      1.718    1.728   -0.010     0.028     3.789
 S2 #2      O3 #5         18   32     0      1.452    1.450    0.002     0.003    10.748
 S2 #2      O4 #6         18   32     0      1.450    1.450    0.000     0.000    10.748
 S2 #2      C2 #8         18    1     0      1.768    1.772   -0.004     0.005     3.258
 S2 #2      C3 #9         18    2     0      1.725    1.728   -0.003     0.003     3.789
 C1 #7      C2 #8          1    1     0      1.504    1.508   -0.004     0.005     4.258
 C1 #7      H2 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #7      H3 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #8      H4 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #8      H5 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #9      C4 #10         2    2     0      1.337    1.333    0.004     0.010     9.505
 C3 #9      C5 #11         2   37     1      1.464    1.449    0.015     0.080     5.007
 C4 #10     H1 #17         2    5     0      1.084    1.083    0.001     0.000     5.170
 C5 #11     C6 #12        37   37     0      1.402    1.374    0.028     0.293     5.573
 C5 #11     C10 #16       37   37     0      1.402    1.374    0.028     0.295     5.573
 C6 #12     C7 #13        37   37     0      1.396    1.374    0.022     0.187     5.573
 C6 #12     H6 #22        37    5     0      1.089    1.084    0.005     0.009     5.306
 C7 #13     C8 #14        37   37     0      1.394    1.374    0.020     0.149     5.573
 C7 #13     H7 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #14     C9 #15        37   37     0      1.394    1.374    0.020     0.149     5.573
 C8 #14     H8 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #15     C10 #16       37   37     0      1.396    1.374    0.022     0.188     5.573
 C9 #15     H9 #25        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #16    H10 #26       37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     1.4345


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.544    120.924     -0.380      0.005      1.569
 O1   S1 #1      C1    32   18    1    0     107.146    107.066      0.080      0.000      1.446
 O1   S1 #1      C4    32   18    2    0     108.152    108.979     -0.827      0.021      1.422
 O2   S1 #1      C1    32   18    1    0     106.839    107.066     -0.227      0.002      1.446
 O2   S1 #1      C4    32   18    2    0     107.538    108.979     -1.441      0.065      1.422
 C1   S1 #1      C4     1   18    2    0     105.721    100.420      5.301      0.750      1.264
 O3   S2 #2      O4    32   18   32    0     120.577    120.924     -0.347      0.004      1.569
 O3   S2 #2      C2    32   18    1    0     105.733    107.066     -1.333      0.057      1.446
 O3   S2 #2      C3    32   18    2    0     108.215    108.979     -0.764      0.018      1.422
 O4   S2 #2      C2    32   18    1    0     105.946    107.066     -1.120      0.040      1.446
 O4   S2 #2      C3    32   18    2    0     110.050    108.979      1.071      0.035      1.422
 C2   S2 #2      C3     1   18    2    0     105.182    100.420      4.762      0.607      1.264
 S1   C1 #7      C2    18    1    1    0     110.092    109.315      0.777      0.014      1.093
 S1   C1 #7      H2    18    1    5    0     108.162    106.855      1.307      0.025      0.663
 S1   C1 #7      H3    18    1    5    0     106.642    106.855     -0.213      0.001      0.663
 C2   C1 #7      H2     1    1    5    0     112.904    110.549      2.355      0.076      0.636
 C2   C1 #7      H3     1    1    5    0     110.566    110.549      0.017      0.000      0.636
 H2   C1 #7      H3     5    1    5    0     108.245    108.836     -0.591      0.004      0.516
 S2   C2 #8      C1    18    1    1    0     110.622    109.315      1.307      0.041      1.093
 S2   C2 #8      H4    18    1    5    0     106.643    106.855     -0.212      0.001      0.663
 S2   C2 #8      H5    18    1    5    0     108.046    106.855      1.191      0.020      0.663
 C1   C2 #8      H4     1    1    5    0     110.510    110.549     -0.039      0.000      0.636
 C1   C2 #8      H5     1    1    5    0     112.734    110.549      2.185      0.066      0.636
 H4   C2 #8      H5     5    1    5    0     108.050    108.836     -0.786      0.007      0.516
 S2   C3 #9      C4    18    2    2    0     126.883    114.561     12.322      3.176      1.044
 S2   C3 #9      C5    18    2   37    1     111.235    106.608      4.627      0.537      1.183
 C4   C3 #9      C5     2    2   37    1     121.752    117.508      4.244      0.229      0.598
 S1   C4 #10     C3    18    2    2    0     124.349    114.561      9.788      2.043      1.044
 S1   C4 #10     H1    18    2    5    0     114.832    119.053     -4.221      0.220      0.548
 C3   C4 #10     H1     2    2    5    0     120.773    121.004     -0.231      0.001      0.535
 C3   C5 #11     C6     2   37   37    1     120.721    119.695      1.026      0.016      0.712
 C3   C5 #11     C10    2   37   37    1     120.036    119.695      0.341      0.002      0.712
 C6   C5 #11     C10   37   37   37    0     119.185    119.977     -0.792      0.009      0.669
 C5   C6 #12     C7    37   37   37    0     120.324    119.977      0.347      0.002      0.669
 C5   C6 #12     H6    37   37    5    0     120.836    120.571      0.265      0.001      0.563
 C7   C6 #12     H6    37   37    5    0     118.837    120.571     -1.734      0.038      0.563
 C6   C7 #13     C8    37   37   37    0     120.077    119.977      0.100      0.000      0.669
 C6   C7 #13     H7    37   37    5    0     119.959    120.571     -0.612      0.005      0.563
 C8   C7 #13     H7    37   37    5    0     119.964    120.571     -0.607      0.005      0.563
 C7   C8 #14     C9    37   37   37    0     120.013    119.977      0.036      0.000      0.669
 C7   C8 #14     H8    37   37    5    0     119.988    120.571     -0.583      0.004      0.563
 C9   C8 #14     H8    37   37    5    0     119.998    120.571     -0.573      0.004      0.563
 C8   C9 #15     C10   37   37   37    0     120.073    119.977      0.096      0.000      0.669
 C8   C9 #15     H9    37   37    5    0     119.939    120.571     -0.632      0.005      0.563
 C10  C9 #15     H9    37   37    5    0     119.987    120.571     -0.584      0.004      0.563
 C5   C10 #16    C9    37   37   37    0     120.323    119.977      0.346      0.002      0.669
 C5   C10 #16    H10   37   37    5    0     120.798    120.571      0.227      0.001      0.563
 C9   C10 #16    H10   37   37    5    0     118.874    120.571     -1.697      0.036      0.563

     TOTAL ANGLE STRAIN ENERGY =     8.1987


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     120.544     -0.380     -0.002      0.001      0.404
 O2   S1 #1      O1    32   18   32    0     120.544     -0.380     -0.001      0.000      0.404
 O1   S1 #1      C1    32   18    1    0     107.146      0.080     -0.002      0.000      0.390
 C1   S1 #1      O1     1   18   32    0     107.146      0.080     -0.005      0.000     -0.091
 O1   S1 #1      C4    32   18    2    0     108.152     -0.827     -0.002      0.001      0.300
 C4   S1 #1      O1     2   18   32    0     108.152     -0.827     -0.010      0.006      0.300
 O2   S1 #1      C1    32   18    1    0     106.839     -0.227     -0.001      0.000      0.390
 C1   S1 #1      O2     1   18   32    0     106.839     -0.227     -0.005      0.000     -0.091
 O2   S1 #1      C4    32   18    2    0     107.538     -1.441     -0.001      0.001      0.300
 C4   S1 #1      O2     2   18   32    0     107.538     -1.441     -0.010      0.011      0.300
 C1   S1 #1      C4     1   18    2    0     105.721      5.301     -0.005     -0.019      0.300
 C4   S1 #1      C1     2   18    1    0     105.721      5.301     -0.010     -0.040      0.300
 O3   S2 #2      O4    32   18   32    0     120.577     -0.347      0.002     -0.001      0.404
 O4   S2 #2      O3    32   18   32    0     120.577     -0.347      0.000      0.000      0.404
 O3   S2 #2      C2    32   18    1    0     105.733     -1.333      0.002     -0.002      0.390
 C2   S2 #2      O3     1   18   32    0     105.733     -1.333     -0.004     -0.001     -0.091
 O3   S2 #2      C3    32   18    2    0     108.215     -0.764      0.002     -0.001      0.300
 C3   S2 #2      O3     2   18   32    0     108.215     -0.764     -0.003      0.002      0.300
 O4   S2 #2      C2    32   18    1    0     105.946     -1.120      0.000      0.000      0.390
 C2   S2 #2      O4     1   18   32    0     105.946     -1.120     -0.004     -0.001     -0.091
 O4   S2 #2      C3    32   18    2    0     110.050      1.071      0.000      0.000      0.300
 C3   S2 #2      O4     2   18   32    0     110.050      1.071     -0.003     -0.003      0.300
 C2   S2 #2      C3     1   18    2    0     105.182      4.762     -0.004     -0.016      0.300
 C3   S2 #2      C2     2   18    1    0     105.182      4.762     -0.003     -0.012      0.300
 S1   C1 #7      C2    18    1    1    0     110.092      0.777     -0.005     -0.005      0.500
 C2   C1 #7      S1     1    1   18    0     110.092      0.777     -0.004     -0.002      0.300
 S1   C1 #7      H2    18    1    5    0     108.162      1.307     -0.005     -0.003      0.218
 H2   C1 #7      S1     5    1   18    0     108.162      1.307      0.001      0.001      0.121
 S1   C1 #7      H3    18    1    5    0     106.642     -0.213     -0.005      0.001      0.218
 H3   C1 #7      S1     5    1   18    0     106.642     -0.213      0.002      0.000      0.121
 C2   C1 #7      H2     1    1    5    0     112.904      2.355     -0.004     -0.005      0.227
 H2   C1 #7      C2     5    1    1    0     112.904      2.355      0.001      0.001      0.070
 C2   C1 #7      H3     1    1    5    0     110.566      0.017     -0.004      0.000      0.227
 H3   C1 #7      C2     5    1    1    0     110.566      0.017      0.002      0.000      0.070
 H2   C1 #7      H3     5    1    5    0     108.245     -0.591      0.001      0.000      0.115
 H3   C1 #7      H2     5    1    5    0     108.245     -0.591      0.002      0.000      0.115
 S2   C2 #8      C1    18    1    1    0     110.622      1.307     -0.004     -0.007      0.500
 C1   C2 #8      S2     1    1   18    0     110.622      1.307     -0.004     -0.004      0.300
 S2   C2 #8      H4    18    1    5    0     106.643     -0.212     -0.004      0.001      0.218
 H4   C2 #8      S2     5    1   18    0     106.643     -0.212      0.002      0.000      0.121
 S2   C2 #8      H5    18    1    5    0     108.046      1.191     -0.004     -0.003      0.218
 H5   C2 #8      S2     5    1   18    0     108.046      1.191      0.001      0.001      0.121
 C1   C2 #8      H4     1    1    5    0     110.510     -0.039     -0.004      0.000      0.227
 H4   C2 #8      C1     5    1    1    0     110.510     -0.039      0.002      0.000      0.070
 C1   C2 #8      H5     1    1    5    0     112.734      2.185     -0.004     -0.005      0.227
 H5   C2 #8      C1     5    1    1    0     112.734      2.185      0.001      0.001      0.070
 H4   C2 #8      H5     5    1    5    0     108.050     -0.786      0.002      0.000      0.115
 H5   C2 #8      H4     5    1    5    0     108.050     -0.786      0.001      0.000      0.115
 S2   C3 #9      C4    18    2    2    0     126.883     12.322     -0.003     -0.054      0.500
 C4   C3 #9      S2     2    2   18    0     126.883     12.322      0.004      0.035      0.300
 S2   C3 #9      C5    18    2   37    2     111.235      4.627     -0.003     -0.020      0.500
 C5   C3 #9      S2    37    2   18    2     111.235      4.627      0.015      0.053      0.300
 C4   C3 #9      C5     2    2   37    2     121.752      4.244      0.004      0.006      0.143
 C5   C3 #9      C4    37    2    2    2     121.752      4.244      0.015      0.028      0.172
 S1   C4 #10     C3    18    2    2    0     124.349      9.788     -0.010     -0.123      0.500
 C3   C4 #10     S1     2    2   18    0     124.349      9.788      0.004      0.028      0.300
 S1   C4 #10     H1    18    2    5    0     114.832     -4.221     -0.010      0.037      0.350
 H1   C4 #10     S1     5    2   18    0     114.832     -4.221      0.001      0.000      0.050
 C3   C4 #10     H1     2    2    5    0     120.773     -0.231      0.004      0.000      0.207
 H1   C4 #10     C3     5    2    2    0     120.773     -0.231      0.001      0.000      0.157
 C3   C5 #11     C6     2   37   37    1     120.721      1.026      0.015      0.012      0.321
 C6   C5 #11     C3    37   37    2    1     120.721      1.026      0.028      0.017      0.235
 C3   C5 #11     C10    2   37   37    1     120.036      0.341      0.015      0.004      0.321
 C10  C5 #11     C3    37   37    2    1     120.036      0.341      0.028      0.006      0.235
 C6   C5 #11     C10   37   37   37    0     119.185     -0.792      0.028      0.023     -0.411
 C10  C5 #11     C6    37   37   37    0     119.185     -0.792      0.028      0.023     -0.411
 C5   C6 #12     C7    37   37   37    0     120.324      0.347      0.028     -0.010     -0.411
 C7   C6 #12     C5    37   37   37    0     120.324      0.347      0.022     -0.008     -0.411
 C5   C6 #12     H6    37   37    5    0     120.836      0.265      0.028      0.005      0.250
 H6   C6 #12     C5     5   37   37    0     120.836      0.265      0.005      0.001      0.279
 C7   C6 #12     H6    37   37    5    0     118.837     -1.734      0.022     -0.024      0.250
 H6   C6 #12     C7     5   37   37    0     118.837     -1.734      0.005     -0.006      0.279
 C6   C7 #13     C8    37   37   37    0     120.077      0.100      0.022     -0.002     -0.411
 C8   C7 #13     C6    37   37   37    0     120.077      0.100      0.020     -0.002     -0.411
 C6   C7 #13     H7    37   37    5    0     119.959     -0.612      0.022     -0.008      0.250
 H7   C7 #13     C6     5   37   37    0     119.959     -0.612      0.003     -0.001      0.279
 C8   C7 #13     H7    37   37    5    0     119.964     -0.607      0.020     -0.007      0.250
 H7   C7 #13     C8     5   37   37    0     119.964     -0.607      0.003     -0.001      0.279
 C7   C8 #14     C9    37   37   37    0     120.013      0.036      0.020     -0.001     -0.411
 C9   C8 #14     C7    37   37   37    0     120.013      0.036      0.020     -0.001     -0.411
 C7   C8 #14     H8    37   37    5    0     119.988     -0.583      0.020     -0.007      0.250
 H8   C8 #14     C7     5   37   37    0     119.988     -0.583      0.003     -0.001      0.279
 C9   C8 #14     H8    37   37    5    0     119.998     -0.573      0.020     -0.007      0.250
 H8   C8 #14     C9     5   37   37    0     119.998     -0.573      0.003     -0.001      0.279
 C8   C9 #15     C10   37   37   37    0     120.073      0.096      0.020     -0.002     -0.411
 C10  C9 #15     C8    37   37   37    0     120.073      0.096      0.022     -0.002     -0.411
 C8   C9 #15     H9    37   37    5    0     119.939     -0.632      0.020     -0.008      0.250
 H9   C9 #15     C8     5   37   37    0     119.939     -0.632      0.003     -0.001      0.279
 C10  C9 #15     H9    37   37    5    0     119.987     -0.584      0.022     -0.008      0.250
 H9   C9 #15     C10    5   37   37    0     119.987     -0.584      0.003     -0.001      0.279
 C5   C10 #16    C9    37   37   37    0     120.323      0.346      0.028     -0.010     -0.411
 C9   C10 #16    C5    37   37   37    0     120.323      0.346      0.022     -0.008     -0.411
 C5   C10 #16    H10   37   37    5    0     120.798      0.227      0.028      0.004      0.250
 H10  C10 #16    C5     5   37   37    0     120.798      0.227      0.004      0.001      0.279
 C9   C10 #16    H10   37   37    5    0     118.874     -1.697      0.022     -0.024      0.250
 H10  C10 #16    C9     5   37   37    0     118.874     -1.697      0.004     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1814


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C3   C4   C5 #11        18  2  2 37         3.842       0.006      0.020
 S2   C3   C5   C4 #10        18  2 37  2        -3.296       0.005      0.020
 C4   C3   C5   S2 #2          2  2 37 18         3.613       0.006      0.020
 S1   C4   C3   H1 #17        18  2  2  5         2.250       0.002      0.020
 S1   C4   H1   C3 #9         18  2  5  2        -2.047       0.002      0.020
 C3   C4   H1   S1 #1          2  2  5 18         2.162       0.002      0.020
 C3   C5   C6   C10 #16        2 37 37 37        -2.420       0.004      0.031
 C3   C5   C10  C6 #12         2 37 37 37         2.403       0.004      0.031
 C6   C5   C10  C3 #9         37 37 37  2        -2.383       0.004      0.031
 C5   C6   C7   H6 #22        37 37 37  5        -0.487       0.000      0.015
 C5   C6   H6   C7 #13        37 37  5 37         0.490       0.000      0.015
 C7   C6   H6   C5 #11        37 37  5 37        -0.480       0.000      0.015
 C6   C7   C8   H7 #23        37 37 37  5        -0.191       0.000      0.015
 C6   C7   H7   C8 #14        37 37  5 37         0.190       0.000      0.015
 C8   C7   H7   C6 #12        37 37  5 37        -0.190       0.000      0.015
 C7   C8   C9   H8 #24        37 37 37  5        -0.204       0.000      0.015
 C7   C8   H8   C9 #15        37 37  5 37         0.204       0.000      0.015
 C9   C8   H8   C7 #13        37 37  5 37        -0.204       0.000      0.015
 C8   C9   C10  H9 #25        37 37 37  5        -0.251       0.000      0.015
 C8   C9   H9   C10 #16       37 37  5 37         0.251       0.000      0.015
 C10  C9   H9   C8 #14        37 37  5 37        -0.251       0.000      0.015
 C5   C10  C9   H10 #26       37 37 37  5         0.691       0.000      0.015
 C5   C10  H10  C9 #15        37 37  5 37        -0.694       0.000      0.015
 C9   C10  H10  C5 #11        37 37  5 37         0.681       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0357


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #7      C2 #8      S2       18   1   1  18     0     -71.060     0.024   0.000   0.000   0.300
 S1   C1 #7      C2 #8      H4       18   1   1   5     0     171.068     0.016   0.000   0.000   0.300
 S1   C1 #7      C2 #8      H5       18   1   1   5     0      50.042     0.020   0.000   0.000   0.300
 S1   C4 #10     C3 #9      S2       18   2   2  18     0       5.368     0.105   0.000  12.000   0.000
 S1   C4 #10     C3 #9      C5       18   2   2  37     0    -179.152     0.003   0.000  12.000   0.000
 S2   C2 #8      C1 #7      H2       18   1   1   5     0      49.928     0.020   0.000   0.000   0.300
 S2   C2 #8      C1 #7      H3       18   1   1   5     0     171.363     0.015   0.000   0.000   0.300
 S2   C3 #9      C4 #10     H1       18   2   2   5     0    -177.251     0.028   0.000  12.000   0.000
 S2   C3 #9      C5 #11     C6       18   2  37  37     1      79.860     1.938   0.000   2.000   0.000
 S2   C3 #9      C5 #11     C10      18   2  37  37     1    -102.936     1.900   0.000   2.000   0.000
 O1   S1 #1      C1 #7      C2       32  18   1   1     0     168.488     0.009   0.000   0.000   0.100
 O1   S1 #1      C1 #7      H2       32  18   1   5     0      44.700     0.348   0.000   0.585   0.388
 O1   S1 #1      C1 #7      H3       32  18   1   5     0     -71.529     0.561   0.000   0.585   0.388
 O1   S1 #1      C4 #10     C3       32  18   2   2     0    -134.509     0.000   0.000   0.000   0.000
 O1   S1 #1      C4 #10     H1       32  18   2   5     0      47.971     0.000   0.000   0.000   0.000
 O2   S1 #1      C1 #7      C2       32  18   1   1     0     -61.043     0.000   0.000   0.000   0.100
 O2   S1 #1      C1 #7      H2       32  18   1   5     0     175.168     0.010   0.000   0.585   0.388
 O2   S1 #1      C1 #7      H3       32  18   1   5     0      58.939     0.430   0.000   0.585   0.388
 O2   S1 #1      C4 #10     C3       32  18   2   2     0      93.848     0.000   0.000   0.000   0.000
 O2   S1 #1      C4 #10     H1       32  18   2   5     0     -83.672     0.000   0.000   0.000   0.000
 O3   S2 #2      C2 #8      C1       32  18   1   1     0     -64.437     0.001   0.000   0.000   0.100
 O3   S2 #2      C2 #8      H4       32  18   1   5     0      55.776     0.405   0.000   0.585   0.388
 O3   S2 #2      C2 #8      H5       32  18   1   5     0     171.722     0.030   0.000   0.585   0.388
 O3   S2 #2      C3 #9      C4       32  18   2   2     0      95.923     0.000   0.000   0.000   0.000
 O3   S2 #2      C3 #9      C5       32  18   2  37     2     -79.955     0.000   0.000   0.000   0.000
 O4   S2 #2      C2 #8      C1       32  18   1   1     0     166.502     0.012   0.000   0.000   0.100
 O4   S2 #2      C2 #8      H4       32  18   1   5     0     -73.284     0.582   0.000   0.585   0.388
 O4   S2 #2      C2 #8      H5       32  18   1   5     0      42.662     0.343   0.000   0.585   0.388
 O4   S2 #2      C3 #9      C4       32  18   2   2     0    -130.433     0.000   0.000   0.000   0.000
 O4   S2 #2      C3 #9      C5       32  18   2  37     2      53.689     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #10     C3        1  18   2   2     0     -20.016     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #10     H1        1  18   2   5     0     162.464     0.000   0.000   0.000   0.000
 C1   C2 #8      S2 #2      C3        1   1  18   2     0      49.952     0.007   0.000   0.000   0.100
 C2   S2 #2      C3 #9      C4        1  18   2   2     0     -16.725     0.000   0.000   0.000   0.000
 C2   S2 #2      C3 #9      C5        1  18   2  37     2     167.396     0.000   0.000   0.000   0.000
 C2   C1 #7      S1 #1      C4        1   1  18   2     0      53.304     0.003   0.000   0.000   0.100
 C3   S2 #2      C2 #8      H4        2  18   1   5     0     170.166     0.006   0.000   0.000   0.100
 C3   S2 #2      C2 #8      H5        2  18   1   5     0     -73.888     0.013   0.000   0.000   0.100
 C3   C5 #11     C6 #12     C7        2  37  37  37     0     178.112     0.008   0.000   7.000   0.000
 C3   C5 #11     C6 #12     H6        2  37  37   5     0      -2.455     0.013   0.000   7.000   0.000
 C3   C5 #11     C10 #16    C9        2  37  37  37     0    -178.126     0.007   0.000   7.000   0.000
 C3   C5 #11     C10 #16    H10       2  37  37   5     0       2.679     0.015   0.000   7.000   0.000
 C4   S1 #1      C1 #7      H2        2  18   1   5     0     -70.485     0.007   0.000   0.000   0.100
 C4   S1 #1      C1 #7      H3        2  18   1   5     0     173.286     0.003   0.000   0.000   0.100
 C4   C3 #9      C5 #11     C6        2   2  37  37     1     -96.264     1.811   0.000   1.542   0.434
 C4   C3 #9      C5 #11     C10       2   2  37  37     1      80.940     1.622   0.000   1.542   0.434
 C5   C3 #9      C4 #10     H1       37   2   2   5     0      -1.770     0.011   0.000  12.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0      -0.436     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H7       37  37  37   5     0     179.344     0.001   0.000   7.000   0.000
 C5   C10 #16    C9 #15     C8       37  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 C5   C10 #16    C9 #15     H9       37  37  37   5     0    -179.287     0.001   0.000   7.000   0.000
 C6   C5 #11     C10 #16    C9       37  37  37  37     0      -0.879     0.002   0.000   7.000   0.000
 C6   C5 #11     C10 #16    H10      37  37  37   5     0     179.925     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     C9       37  37  37  37     0      -0.031     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H8       37  37  37   5     0     179.733     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     C10      37  37  37  37     0       0.885     0.002   0.000   7.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0       0.037     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H9       37  37  37   5     0     179.748     0.000   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H6       37  37  37   5     0    -179.880     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H10      37  37  37   5     0     179.634     0.000   0.000   7.000   0.000
 C9   C8 #14     C7 #13     H7       37  37  37   5     0    -179.811     0.000   0.000   7.000   0.000
 C10  C5 #11     C6 #12     H6       37  37  37   5     0    -179.682     0.000   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H8       37  37  37   5     0    -179.727     0.000   0.000   7.000   0.000
 H2   C1 #7      C2 #8      H4        5   1   1   5     0     -67.945    -0.982   0.284  -1.386   0.314
 H2   C1 #7      C2 #8      H5        5   1   1   5     0     171.029    -0.015   0.284  -1.386   0.314
 H3   C1 #7      C2 #8      H4        5   1   1   5     0      53.491    -0.660   0.284  -1.386   0.314
 H3   C1 #7      C2 #8      H5        5   1   1   5     0     -67.535    -0.975   0.284  -1.386   0.314
 H6   C6 #12     C7 #13     H7        5  37  37   5     0      -0.100     0.000   0.000   7.000   0.000
 H7   C7 #13     C8 #14     H8        5  37  37   5     0      -0.047     0.000   0.000   7.000   0.000
 H8   C8 #14     C9 #15     H9        5  37  37   5     0      -0.017     0.000   0.000   7.000   0.000
 H9   C9 #15     C10 #16    H10       5  37  37   5     0      -0.076     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.7011


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -14.409    19.888    48.999   -29.112   -41.567     7.270

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.344    0.642    2.351   -1.709  107.756  3.997  0.268 
 O1 #3      S2 #2       4.476   -0.080    0.018   -0.097  -57.793  3.830  0.136 
 O2 #4      S2 #2       3.978   -0.128    0.083   -0.212  -64.937  3.830  0.136 
 O3 #5      S1 #1       4.027   -0.124    0.071   -0.195  -64.155  3.830  0.136 
 O4 #6      S1 #1       4.442   -0.083    0.019   -0.102  -58.225  3.830  0.136 
 C1 #7      O3 #5       3.079    0.319    0.856   -0.537   -5.443  3.795  0.069 
 C1 #7      O4 #6       3.874   -0.068    0.053   -0.121   -4.340  3.795  0.069 
 C2 #8      O1 #3       3.885   -0.067    0.051   -0.118   -4.328  3.795  0.069 
 C2 #8      O2 #4       3.055    0.368    0.932   -0.564   -5.485  3.795  0.069 
 C3 #9      O1 #3       3.713   -0.052    0.143   -0.194    1.953  3.955  0.064 
 C3 #9      O2 #4       3.434    0.045    0.367   -0.323    2.109  3.955  0.064 
 C3 #9      C1 #7       3.048    1.071    1.942   -0.871   -0.384  4.075  0.067 
 C4 #10     O3 #5       3.498    0.009    0.296   -0.287    7.620  3.955  0.064 
 C4 #10     O4 #6       3.746   -0.056    0.128   -0.183    7.122  3.955  0.064 
 C4 #10     C2 #8       3.082    0.927    1.739   -0.812   -1.397  4.075  0.067 
 C5 #11     S1 #1       4.069   -0.133    0.147   -0.280    2.081  4.100  0.133 
 C5 #11     O3 #5       3.232    0.259    0.737   -0.478   -1.401  3.955  0.064 
 C5 #11     O4 #6       3.015    0.805    1.552   -0.747   -1.500  3.955  0.064 
 C5 #11     C1 #7       4.490   -0.052    0.019   -0.070    0.219  4.075  0.067 
 C5 #11     C2 #8       4.087   -0.066    0.064   -0.131    0.180  4.075  0.067 
 C6 #12     S1 #1       4.945   -0.066    0.011   -0.078  -12.083  4.100  0.133 
 C6 #12     S2 #2       3.350    0.539    1.530   -0.992  -13.316  4.100  0.133 
 C6 #12     O3 #5       3.346    0.116    0.497   -0.382    9.534  3.955  0.064 
 C6 #12     O4 #6       3.851   -0.063    0.090   -0.153    8.300  3.955  0.064 
 C6 #12     C4 #10      3.370    0.371    0.931   -0.560    1.824  4.193  0.068 
 C7 #13     S2 #2       4.594   -0.096    0.030   -0.126  -12.997  4.100  0.133 
 C7 #13     C3 #9       3.771   -0.016    0.255   -0.271    0.444  4.193  0.068 
 C7 #13     C4 #10      4.609   -0.053    0.020   -0.073    1.785  4.193  0.068 
 C8 #14     C3 #9       4.266   -0.067    0.054   -0.121    0.524  4.193  0.068 
 C8 #14     C5 #11      2.802    3.858    5.679   -1.821   -0.372  4.193  0.068 
 C9 #15     S2 #2       4.754   -0.082    0.019   -0.101  -12.565  4.100  0.133 
 C9 #15     O4 #6       4.497   -0.043    0.012   -0.055    7.120  3.955  0.064 
 C9 #15     C3 #9       3.765   -0.014    0.259   -0.274    0.445  4.193  0.068 
 C9 #15     C4 #10      4.522   -0.057    0.025   -0.083    1.819  4.193  0.068 
 C9 #15     C6 #12      2.790    4.020    5.891   -1.870    1.973  4.193  0.068 
 C10 #16    S1 #1       4.844   -0.074    0.015   -0.089  -12.335  4.100  0.133 
 C10 #16    S2 #2       3.566    0.085    0.747   -0.662  -12.519  4.100  0.133 
 C10 #16    O3 #5       4.429   -0.046    0.015   -0.061    7.228  3.955  0.064 
 C10 #16    O4 #6       3.445    0.038    0.353   -0.316    9.263  3.955  0.064 
 C10 #16    C4 #10      3.250    0.667    1.374   -0.707    1.890  4.193  0.068 
 C10 #16    C7 #13      2.790    4.021    5.892   -1.871    1.973  4.193  0.068 
 H1 #17     S2 #2       3.728   -0.053    0.040   -0.093   11.983  3.643  0.054 
 H1 #17     O1 #3       2.817    0.083    0.303   -0.220   -8.470  3.368  0.034 
 H1 #17     O2 #4       3.064   -0.015    0.112   -0.128   -7.798  3.368  0.034 
 H1 #17     C1 #7       3.753   -0.026    0.016   -0.043    1.033  3.599  0.028 
 H1 #17     C5 #11      2.680    0.783    1.246   -0.463    0.389  3.793  0.025 
 H1 #17     C6 #12      3.487   -0.014    0.071   -0.085   -2.112  3.793  0.025 
 H1 #17     C10 #16     3.259    0.027    0.159   -0.132   -2.258  3.793  0.025 
 H2 #18     S2 #2       2.850    0.465    0.998   -0.533    0.000  3.643  0.054 
 H2 #18     O1 #3       2.716    0.177    0.456   -0.278    0.000  3.368  0.034 
 H2 #18     O2 #4       3.503   -0.033    0.021   -0.053    0.000  3.368  0.034 
 H2 #18     O3 #5       2.698    0.200    0.491   -0.291    0.000  3.368  0.034 
 H2 #18     C3 #9       3.219    0.040    0.183   -0.143    0.000  3.793  0.025 
 H2 #18     C4 #10      3.048    0.135    0.338   -0.203    0.000  3.793  0.025 
 H3 #19     S2 #2       3.667   -0.054    0.050   -0.104    0.000  3.643  0.054 
 H3 #19     O1 #3       2.895    0.037    0.221   -0.184    0.000  3.368  0.034 
 H3 #19     O2 #4       2.789    0.105    0.340   -0.235    0.000  3.368  0.034 
 H3 #19     C4 #10      3.710   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H4 #20     S1 #1       3.660   -0.054    0.051   -0.105    0.000  3.643  0.054 
 H4 #20     O3 #5       2.744    0.147    0.408   -0.261    0.000  3.368  0.034 
 H4 #20     O4 #6       2.890    0.039    0.226   -0.187    0.000  3.368  0.034 
 H4 #20     C3 #9       3.705   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H4 #20     H2 #18      2.578    0.015    0.124   -0.109    0.000  2.970  0.022 
 H4 #20     H3 #19      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H5 #21     S1 #1       2.836    0.500    1.050   -0.550    0.000  3.643  0.054 
 H5 #21     O2 #4       2.658    0.257    0.577   -0.320    0.000  3.368  0.034 
 H5 #21     O3 #5       3.488   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H5 #21     O4 #6       2.677    0.228    0.534   -0.306    0.000  3.368  0.034 
 H5 #21     C3 #9       3.072    0.117    0.311   -0.193    0.000  3.793  0.025 
 H5 #21     C4 #10      3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H5 #21     H2 #18      3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H5 #21     H3 #19      2.573    0.017    0.126   -0.110    0.000  2.970  0.022 
 H6 #22     S2 #2       3.338   -0.029    0.162   -0.192   17.818  3.643  0.054 
 H6 #22     O3 #5       2.902    0.033    0.215   -0.181  -10.966  3.368  0.034 
 H6 #22     C3 #9       2.728    0.643    1.057   -0.414   -0.611  3.793  0.025 
 H6 #22     C4 #10      3.492   -0.015    0.069   -0.084   -2.349  3.793  0.025 
 H6 #22     C8 #14      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H6 #22     C9 #15      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #22     C10 #16     3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H7 #23     C5 #11      3.411   -0.006    0.092   -0.098    0.307  3.793  0.025 
 H7 #23     C9 #15      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H7 #23     C10 #16     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H7 #23     H6 #22      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H8 #24     C5 #11      3.890   -0.024    0.018   -0.042    0.359  3.793  0.025 
 H8 #24     C6 #12      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #24     C10 #16     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #24     H7 #23      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H9 #25     C5 #11      3.412   -0.006    0.092   -0.098    0.307  3.793  0.025 
 H9 #25     C6 #12      3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H9 #25     C7 #13      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H9 #25     H8 #24      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #26    S2 #2       3.715   -0.053    0.042   -0.095   16.034  3.643  0.054 
 H10 #26    O4 #6       3.429   -0.034    0.027   -0.061   -9.305  3.368  0.034 
 H10 #26    C3 #9       2.713    0.684    1.113   -0.429   -0.614  3.793  0.025 
 H10 #26    C4 #10      3.282    0.020    0.146   -0.126   -2.496  3.793  0.025 
 H10 #26    C6 #12      3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H10 #26    C7 #13      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H10 #26    C8 #14      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H10 #26    H9 #25      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SETLIM

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    C1 #3         3    N1 #4        40
 N2 #5         9    C2 #6         1    C3 #7         1    F1 #8        11
 F2 #9        11    F3 #10       11    C4 #11        1    F4 #12       11
 F5 #13       11    F6 #14       11    C5 #15       37    C6 #16       37
 C7 #17       37    C8 #18       37    C9 #19       37    C10 #20      37
 H1 #21       28    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      C1 #3       C=N    N1 #4       NC=N
 N2 #5       N=C    C2 #6       CR     C3 #7       CR     F1 #8       F   
 F2 #9       F      F3 #10      F      C4 #11      CR     F4 #12      F   
 F5 #13      F      F6 #14      F      C5 #15      CB     C6 #16      CB  
 C7 #17      CB     C8 #18      CB     C9 #19      CB     C10 #20     CB  
 H1 #21      HNCN   H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.230    S2 #2     -0.141    C1 #3      0.641    N1 #4     -0.550
 N2 #5     -0.696    C2 #6      0.476    C3 #7      1.020    F1 #8     -0.340
 F2 #9     -0.340    F3 #10    -0.340    C4 #11     1.020    F4 #12    -0.340
 F5 #13    -0.340    F6 #14    -0.340    C5 #15     0.100    C6 #16    -0.150
 C7 #17    -0.150    C8 #18    -0.150    C9 #19    -0.150    C10 #20   -0.150
 H1 #21     0.400    H2 #22     0.150    H3 #23     0.150    H4 #24     0.150
 H5 #25     0.150    H6 #26     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    C1 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C2 #6      0.000    C3 #7      0.000    F1 #8      0.000
 F2 #9      0.000    F3 #10     0.000    C4 #11     0.000    F4 #12     0.000
 F5 #13     0.000    F6 #14     0.000    C5 #15     0.000    C6 #16     0.000
 C7 #17     0.000    C8 #18     0.000    C9 #19     0.000    C10 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     74.07649
 
 Bond Stretching          3.34173
 Angle Bending           10.80803
 Out-of-Plane Bending    -0.38125
 Stretch-Bend             0.09257
 Bond Torsion
     Rotatable Bonds     19.47309
     Ring Bonds           0.30708
     Total Torsion       19.78017
 Nonbonded
     vdW Repulsion       48.09532
     vdW Attraction     -27.95460
     Net vdW             20.14072
 Electrostatic           20.29452
 
     RMS gradient =  3.50E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S2 #2         15   15     0      2.031    2.050   -0.019     0.070     2.531
 S1 #1      C2 #6         15    1     0      1.843    1.805    0.038     0.281     2.893
 S2 #2      C1 #3         15    3     0      1.768    1.748    0.020     0.094     3.536
 C1 #3      N1 #4          3   40     0      1.369    1.370   -0.001     0.000     6.110
 C1 #3      N2 #5          3    9     0      1.298    1.290    0.008     0.042    10.077
 N1 #4      C5 #15        40   37     0      1.416    1.398    0.018     0.139     6.168
 N1 #4      H1 #21        40   28     0      1.017    1.018   -0.001     0.000     6.576
 N2 #5      C2 #6          9    1     0      1.517    1.458    0.059     1.051     4.763
 C2 #6      C3 #7          1    1     0      1.532    1.508    0.024     0.173     4.258
 C2 #6      C4 #11         1    1     0      1.530    1.508    0.022     0.138     4.258
 C3 #7      F1 #8          1   11     0      1.352    1.360   -0.008     0.028     6.011
 C3 #7      F2 #9          1   11     0      1.361    1.360    0.001     0.000     6.011
 C3 #7      F3 #10         1   11     0      1.354    1.360   -0.006     0.018     6.011
 C4 #11     F4 #12         1   11     0      1.353    1.360   -0.007     0.023     6.011
 C4 #11     F5 #13         1   11     0      1.359    1.360   -0.001     0.000     6.011
 C4 #11     F6 #14         1   11     0      1.354    1.360   -0.006     0.016     6.011
 C5 #15     C6 #16        37   37     0      1.402    1.374    0.028     0.294     5.573
 C5 #15     C10 #20       37   37     0      1.401    1.374    0.027     0.273     5.573
 C6 #16     C7 #17        37   37     0      1.397    1.374    0.023     0.196     5.573
 C6 #16     H2 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #17     C8 #18        37   37     0      1.392    1.374    0.018     0.130     5.573
 C7 #17     H3 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #18     C9 #19        37   37     0      1.393    1.374    0.019     0.138     5.573
 C8 #18     H4 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #19     C10 #20       37   37     0      1.398    1.374    0.024     0.216     5.573
 C9 #19     H5 #25        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #20    H6 #26        37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     3.3417


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      C2    15   15    1    0      93.596    100.316     -6.720      1.427      1.377
 S1   S2 #2      C1    15   15    3    0      95.278     99.399     -4.121      0.537      1.403
 S2   C1 #3      N1    15    3   40    0     118.718    117.388      1.330      0.041      1.066
 S2   C1 #3      N2    15    3    9    0     120.847    119.679      1.168      0.031      1.036
 N1   C1 #3      N2    40    3    9    0     120.344    128.078     -7.734      1.166      0.844
 C1   N1 #4      C5     3   40   37    0     124.842    116.655      8.187      1.463      1.056
 C1   N1 #4      H1     3   40   28    0     110.451    114.808     -4.357      0.300      0.700
 C5   N1 #4      H1    37   40   28    0     108.456    110.288     -1.832      0.049      0.662
 C1   N2 #5      C2     3    9    1    0     114.041    106.409      7.632      1.062      0.878
 S1   C2 #6      N2    15    1    9    0     111.611    117.465     -5.854      0.801      1.024
 S1   C2 #6      C3    15    1    1    0     109.977    107.397      2.580      0.106      0.743
 S1   C2 #6      C4    15    1    1    0     109.401    107.397      2.004      0.065      0.743
 N2   C2 #6      C3     9    1    1    0     110.289    108.194      2.095      0.108      1.136
 N2   C2 #6      C4     9    1    1    0     110.504    108.194      2.310      0.131      1.136
 C3   C2 #6      C4     1    1    1    0     104.843    109.608     -4.765      0.438      0.851
 C2   C3 #7      F1     1    1   11    0     113.147    108.313      4.834      0.606      1.225
 C2   C3 #7      F2     1    1   11    0     111.036    108.313      2.723      0.195      1.225
 C2   C3 #7      F3     1    1   11    0     112.484    108.313      4.171      0.454      1.225
 F1   C3 #7      F2    11    1   11    0     106.602    106.081      0.521      0.010      1.638
 F1   C3 #7      F3    11    1   11    0     107.075    106.081      0.994      0.035      1.638
 F2   C3 #7      F3    11    1   11    0     106.052    106.081     -0.029      0.000      1.638
 C2   C4 #11     F4     1    1   11    0     112.982    108.313      4.669      0.566      1.225
 C2   C4 #11     F5     1    1   11    0     111.210    108.313      2.897      0.221      1.225
 C2   C4 #11     F6     1    1   11    0     112.456    108.313      4.143      0.448      1.225
 F4   C4 #11     F5    11    1   11    0     106.585    106.081      0.504      0.009      1.638
 F4   C4 #11     F6    11    1   11    0     106.944    106.081      0.863      0.027      1.638
 F5   C4 #11     F6    11    1   11    0     106.231    106.081      0.150      0.001      1.638
 N1   C5 #15     C6    40   37   37    0     118.186    121.633     -3.447      0.279      1.045
 N1   C5 #15     C10   40   37   37    0     123.105    121.633      1.472      0.049      1.045
 C6   C5 #15     C10   37   37   37    0     118.522    119.977     -1.455      0.031      0.669
 C5   C6 #16     C7    37   37   37    0     120.867    119.977      0.890      0.012      0.669
 C5   C6 #16     H2    37   37    5    0     120.096    120.571     -0.475      0.003      0.563
 C7   C6 #16     H2    37   37    5    0     119.028    120.571     -1.543      0.030      0.563
 C6   C7 #17     C8    37   37   37    0     119.959    119.977     -0.018      0.000      0.669
 C6   C7 #17     H3    37   37    5    0     120.002    120.571     -0.569      0.004      0.563
 C8   C7 #17     H3    37   37    5    0     120.039    120.571     -0.532      0.004      0.563
 C7   C8 #18     C9    37   37   37    0     119.830    119.977     -0.147      0.000      0.669
 C7   C8 #18     H4    37   37    5    0     120.101    120.571     -0.470      0.003      0.563
 C9   C8 #18     H4    37   37    5    0     120.068    120.571     -0.503      0.003      0.563
 C8   C9 #19     C10   37   37   37    0     120.166    119.977      0.189      0.001      0.669
 C8   C9 #19     H5    37   37    5    0     119.951    120.571     -0.620      0.005      0.563
 C10  C9 #19     H5    37   37    5    0     119.881    120.571     -0.690      0.006      0.563
 C5   C10 #20    C9    37   37   37    0     120.617    119.977      0.640      0.006      0.669
 C5   C10 #20    H6    37   37    5    0     121.213    120.571      0.642      0.005      0.563
 C9   C10 #20    H6    37   37    5    0     118.164    120.571     -2.407      0.073      0.563

     TOTAL ANGLE STRAIN ENERGY =    10.8080


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      C2    15   15    1    0      93.596     -6.720     -0.019      0.077      0.238
 C2   S1 #1      S2     1   15   15    0      93.596     -6.720      0.038     -0.008      0.012
 S1   S2 #2      C1    15   15    3    0      95.278     -4.121     -0.019      0.050      0.250
 C1   S2 #2      S1     3   15   15    0      95.278     -4.121      0.020     -0.051      0.250
 S2   C1 #3      N1    15    3   40    0     118.718      1.330      0.020      0.033      0.500
 N1   C1 #3      S2    40    3   15    0     118.718      1.330     -0.001     -0.001      0.300
 S2   C1 #3      N2    15    3    9    0     120.847      1.168      0.020      0.029      0.500
 N2   C1 #3      S2     9    3   15    0     120.847      1.168      0.008      0.007      0.300
 N1   C1 #3      N2    40    3    9    0     120.344     -7.734     -0.001      0.005      0.260
 N2   C1 #3      N1     9    3   40    0     120.344     -7.734      0.008     -0.101      0.680
 C1   N1 #4      C5     3   40   37    0     124.842      8.187     -0.001     -0.006      0.300
 C5   N1 #4      C1    37   40    3    0     124.842      8.187      0.018      0.111      0.300
 C1   N1 #4      H1     3   40   28    0     110.451     -4.357     -0.001      0.003      0.228
 H1   N1 #4      C1    28   40    3    0     110.451     -4.357     -0.001      0.001      0.104
 C5   N1 #4      H1    37   40   28    0     108.456     -1.832      0.018     -0.035      0.423
 H1   N1 #4      C5    28   40   37    0     108.456     -1.832     -0.001      0.001      0.186
 C1   N2 #5      C2     3    9    1    0     114.041      7.632      0.008      0.085      0.580
 C2   N2 #5      C1     1    9    3    0     114.041      7.632      0.059      0.367      0.326
 S1   C2 #6      N2    15    1    9    0     111.611     -5.854      0.038     -0.281      0.500
 N2   C2 #6      S1     9    1   15    0     111.611     -5.854      0.059     -0.259      0.300
 S1   C2 #6      C3    15    1    1    0     109.977      2.580      0.038      0.054      0.217
 C3   C2 #6      S1     1    1   15    0     109.977      2.580      0.024      0.022      0.139
 S1   C2 #6      C4    15    1    1    0     109.401      2.004      0.038      0.042      0.217
 C4   C2 #6      S1     1    1   15    0     109.401      2.004      0.022      0.015      0.139
 N2   C2 #6      C3     9    1    1    0     110.289      2.095      0.059      0.093      0.300
 C3   C2 #6      N2     1    1    9    0     110.289      2.095      0.024      0.038      0.300
 N2   C2 #6      C4     9    1    1    0     110.504      2.310      0.059      0.102      0.300
 C4   C2 #6      N2     1    1    9    0     110.504      2.310      0.022      0.038      0.300
 C3   C2 #6      C4     1    1    1    0     104.843     -4.765      0.024     -0.060      0.206
 C4   C2 #6      C3     1    1    1    0     104.843     -4.765      0.022     -0.053      0.206
 C2   C3 #7      F1     1    1   11    0     113.147      4.834      0.024      0.062      0.209
 F1   C3 #7      C2    11    1    1    0     113.147      4.834     -0.008     -0.062      0.633
 C2   C3 #7      F2     1    1   11    0     111.036      2.723      0.024      0.035      0.209
 F2   C3 #7      C2    11    1    1    0     111.036      2.723      0.001      0.002      0.633
 C2   C3 #7      F3     1    1   11    0     112.484      4.171      0.024      0.053      0.209
 F3   C3 #7      C2    11    1    1    0     112.484      4.171     -0.006     -0.043      0.633
 F1   C3 #7      F2    11    1   11    0     106.602      0.521     -0.008     -0.006      0.586
 F2   C3 #7      F1    11    1   11    0     106.602      0.521      0.001      0.000      0.586
 F1   C3 #7      F3    11    1   11    0     107.075      0.994     -0.008     -0.012      0.586
 F3   C3 #7      F1    11    1   11    0     107.075      0.994     -0.006     -0.009      0.586
 F2   C3 #7      F3    11    1   11    0     106.052     -0.029      0.001      0.000      0.586
 F3   C3 #7      F2    11    1   11    0     106.052     -0.029     -0.006      0.000      0.586
 C2   C4 #11     F4     1    1   11    0     112.982      4.669      0.022      0.053      0.209
 F4   C4 #11     C2    11    1    1    0     112.982      4.669     -0.007     -0.053      0.633
 C2   C4 #11     F5     1    1   11    0     111.210      2.897      0.022      0.033      0.209
 F5   C4 #11     C2    11    1    1    0     111.210      2.897     -0.001     -0.003      0.633
 C2   C4 #11     F6     1    1   11    0     112.456      4.143      0.022      0.047      0.209
 F6   C4 #11     C2    11    1    1    0     112.456      4.143     -0.006     -0.040      0.633
 F4   C4 #11     F5    11    1   11    0     106.585      0.504     -0.007     -0.005      0.586
 F5   C4 #11     F4    11    1   11    0     106.585      0.504     -0.001     -0.001      0.586
 F4   C4 #11     F6    11    1   11    0     106.944      0.863     -0.007     -0.009      0.586
 F6   C4 #11     F4    11    1   11    0     106.944      0.863     -0.006     -0.008      0.586
 F5   C4 #11     F6    11    1   11    0     106.231      0.150     -0.001      0.000      0.586
 F6   C4 #11     F5    11    1   11    0     106.231      0.150     -0.006     -0.001      0.586
 N1   C5 #15     C6    40   37   37    0     118.186     -3.447      0.018     -0.141      0.901
 C6   C5 #15     N1    37   37   40    0     118.186     -3.447      0.028     -0.103      0.429
 N1   C5 #15     C10   40   37   37    0     123.105      1.472      0.018      0.060      0.901
 C10  C5 #15     N1    37   37   40    0     123.105      1.472      0.027      0.043      0.429
 C6   C5 #15     C10   37   37   37    0     118.522     -1.455      0.028      0.042     -0.411
 C10  C5 #15     C6    37   37   37    0     118.522     -1.455      0.027      0.040     -0.411
 C5   C6 #16     C7    37   37   37    0     120.867      0.890      0.028     -0.026     -0.411
 C7   C6 #16     C5    37   37   37    0     120.867      0.890      0.023     -0.021     -0.411
 C5   C6 #16     H2    37   37    5    0     120.096     -0.475      0.028     -0.008      0.250
 H2   C6 #16     C5     5   37   37    0     120.096     -0.475      0.004     -0.001      0.279
 C7   C6 #16     H2    37   37    5    0     119.028     -1.543      0.023     -0.022      0.250
 H2   C6 #16     C7     5   37   37    0     119.028     -1.543      0.004     -0.004      0.279
 C6   C7 #17     C8    37   37   37    0     119.959     -0.018      0.023      0.000     -0.411
 C8   C7 #17     C6    37   37   37    0     119.959     -0.018      0.018      0.000     -0.411
 C6   C7 #17     H3    37   37    5    0     120.002     -0.569      0.023     -0.008      0.250
 H3   C7 #17     C6     5   37   37    0     120.002     -0.569      0.003     -0.001      0.279
 C8   C7 #17     H3    37   37    5    0     120.039     -0.532      0.018     -0.006      0.250
 H3   C7 #17     C8     5   37   37    0     120.039     -0.532      0.003     -0.001      0.279
 C7   C8 #18     C9    37   37   37    0     119.830     -0.147      0.018      0.003     -0.411
 C9   C8 #18     C7    37   37   37    0     119.830     -0.147      0.019      0.003     -0.411
 C7   C8 #18     H4    37   37    5    0     120.101     -0.470      0.018     -0.005      0.250
 H4   C8 #18     C7     5   37   37    0     120.101     -0.470      0.003     -0.001      0.279
 C9   C8 #18     H4    37   37    5    0     120.068     -0.503      0.019     -0.006      0.250
 H4   C8 #18     C9     5   37   37    0     120.068     -0.503      0.003     -0.001      0.279
 C8   C9 #19     C10   37   37   37    0     120.166      0.189      0.019     -0.004     -0.411
 C10  C9 #19     C8    37   37   37    0     120.166      0.189      0.024     -0.005     -0.411
 C8   C9 #19     H5    37   37    5    0     119.951     -0.620      0.019     -0.007      0.250
 H5   C9 #19     C8     5   37   37    0     119.951     -0.620      0.003     -0.001      0.279
 C10  C9 #19     H5    37   37    5    0     119.881     -0.690      0.024     -0.010      0.250
 H5   C9 #19     C10    5   37   37    0     119.881     -0.690      0.003     -0.002      0.279
 C5   C10 #20    C9    37   37   37    0     120.617      0.640      0.027     -0.018     -0.411
 C9   C10 #20    C5    37   37   37    0     120.617      0.640      0.024     -0.016     -0.411
 C5   C10 #20    H6    37   37    5    0     121.213      0.642      0.027      0.011      0.250
 H6   C10 #20    C5     5   37   37    0     121.213      0.642      0.003      0.001      0.279
 C9   C10 #20    H6    37   37    5    0     118.164     -2.407      0.024     -0.036      0.250
 H6   C10 #20    C9     5   37   37    0     118.164     -2.407      0.003     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0926


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C1   N1   N2 #5         15  3 40  9         2.960       0.025      0.130
 S2   C1   N2   N1 #4         15  3  9 40        -3.024       0.026      0.130
 N1   C1   N2   S2 #2         40  3  9 15         3.008       0.026      0.130
 C1   N1   C5   H1 #21         3 40 37 28       -43.989      -0.212     -0.005
 C1   N1   H1   C5 #15         3 40 28 37        37.471      -0.154     -0.005
 C5   N1   H1   C1 #3         37 40 28  3       -36.936      -0.150     -0.005
 N1   C5   C6   C10 #20       40 37 37 37         4.221       0.018      0.046
 N1   C5   C10  C6 #16        40 37 37 37        -4.442       0.020      0.046
 C6   C5   C10  N1 #4         37 37 37 40         4.234       0.018      0.046
 C5   C6   C7   H2 #22        37 37 37  5         0.894       0.000      0.015
 C5   C6   H2   C7 #17        37 37  5 37        -0.887       0.000      0.015
 C7   C6   H2   C5 #15        37 37  5 37         0.878       0.000      0.015
 C6   C7   C8   H3 #23        37 37 37  5         0.000       0.000      0.015
 C6   C7   H3   C8 #18        37 37  5 37         0.000       0.000      0.015
 C8   C7   H3   C6 #16        37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H4 #24        37 37 37  5        -0.325       0.000      0.015
 C7   C8   H4   C9 #19        37 37  5 37         0.326       0.000      0.015
 C9   C8   H4   C7 #17        37 37  5 37        -0.326       0.000      0.015
 C8   C9   C10  H5 #25        37 37 37  5        -0.355       0.000      0.015
 C8   C9   H5   C10 #20       37 37  5 37         0.354       0.000      0.015
 C10  C9   H5   C8 #18        37 37  5 37        -0.354       0.000      0.015
 C5   C10  C9   H6 #26        37 37 37  5         0.738       0.000      0.015
 C5   C10  H6   C9 #19        37 37  5 37        -0.743       0.000      0.015
 C9   C10  H6   C5 #15        37 37  5 37         0.720       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3812


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   S2 #2      C1 #3      N1       15  15   3  40     0     166.527     0.077   0.000   1.423   0.000
 S1   S2 #2      C1 #3      N2       15  15   3   9     0     -10.024     0.043   0.000   1.423   0.000
 S1   C2 #6      N2 #5      C1       15   1   9   3     5      18.444     0.000   0.000   0.000   0.000
 S1   C2 #6      C3 #7      F1       15   1   1  11     0      56.353     0.003   0.000   0.000   0.300
 S1   C2 #6      C3 #7      F2       15   1   1  11     0     -63.472     0.002   0.000   0.000   0.300
 S1   C2 #6      C3 #7      F3       15   1   1  11     0     177.856     0.001   0.000   0.000   0.300
 S1   C2 #6      C4 #11     F4       15   1   1  11     0     -57.920     0.001   0.000   0.000   0.300
 S1   C2 #6      C4 #11     F5       15   1   1  11     0      61.892     0.001   0.000   0.000   0.300
 S1   C2 #6      C4 #11     F6       15   1   1  11     0    -179.107     0.000   0.000   0.000   0.300
 S2   S1 #1      C2 #6      N2       15  15   1   9     5     -21.111     0.243   0.000   0.000   0.336
 S2   S1 #1      C2 #6      C3       15  15   1   1     0     101.632     0.072  -1.438   0.263   0.501
 S2   S1 #1      C2 #6      C4       15  15   1   1     0    -143.723     0.284  -1.438   0.263   0.501
 S2   C1 #3      N1 #4      C5       15   3  40  37     0      53.105     2.494   0.000   3.900   0.000
 S2   C1 #3      N1 #4      H1       15   3  40  28     0    -174.732     0.033   0.000   3.900   0.000
 S2   C1 #3      N2 #5      C2       15   3   9   1     5      -4.059     0.060   0.000  12.000   0.000
 C1   S2 #2      S1 #1      C2        3  15  15   1     5      15.970    -0.606   0.000  -8.000   0.000
 C1   N1 #4      C5 #15     C6        3  40  37  37     0    -159.124     0.508   0.000   4.000   0.000
 C1   N1 #4      C5 #15     C10       3  40  37  37     0      25.917     0.764   0.000   4.000   0.000
 C1   N2 #5      C2 #6      C3        3   9   1   1     0    -104.120     0.000   0.000   0.000   0.000
 C1   N2 #5      C2 #6      C4        3   9   1   1     0     140.422     0.000   0.000   0.000   0.000
 N1   C1 #3      N2 #5      C2       40   3   9   1     0     179.446     0.002  -0.758  18.216  -0.188
 N1   C5 #15     C6 #16     C7       40  37  37  37     0    -177.394     0.014   0.000   7.000   0.000
 N1   C5 #15     C6 #16     H2       40  37  37   5     0       3.640     0.028   0.000   7.000   0.000
 N1   C5 #15     C10 #20    C9       40  37  37  37     0     177.115     0.018   0.000   7.000   0.000
 N1   C5 #15     C10 #20    H6       40  37  37   5     0      -2.023     0.009   0.000   7.000   0.000
 N2   C1 #3      N1 #4      C5        9   3  40  37     0    -130.326     2.267   0.000   3.900   0.000
 N2   C1 #3      N1 #4      H1        9   3  40  28     0       1.837     1.084   1.496   4.369  -0.417
 N2   C2 #6      C3 #7      F1        9   1   1  11     0     179.871     0.000   0.000   0.000   0.300
 N2   C2 #6      C3 #7      F2        9   1   1  11     0      60.046     0.000   0.000   0.000   0.300
 N2   C2 #6      C3 #7      F3        9   1   1  11     0     -58.626     0.000   0.000   0.000   0.300
 N2   C2 #6      C4 #11     F4        9   1   1  11     0     178.810     0.000   0.000   0.000   0.300
 N2   C2 #6      C4 #11     F5        9   1   1  11     0     -61.378     0.000   0.000   0.000   0.300
 N2   C2 #6      C4 #11     F6        9   1   1  11     0      57.624     0.001   0.000   0.000   0.300
 C3   C2 #6      C4 #11     F4        1   1   1  11     0      59.988     0.941   0.593   0.662   1.120
 C3   C2 #6      C4 #11     F5        1   1   1  11     0     179.800     0.000   0.593   0.662   1.120
 C3   C2 #6      C4 #11     F6        1   1   1  11     0     -61.199     0.949   0.593   0.662   1.120
 F1   C3 #7      C2 #6      C4       11   1   1   1     0     -61.163     0.949   0.593   0.662   1.120
 F2   C3 #7      C2 #6      C4       11   1   1   1     0     179.013     0.001   0.593   0.662   1.120
 F3   C3 #7      C2 #6      C4       11   1   1   1     0      60.341     0.943   0.593   0.662   1.120
 C5   C6 #16     C7 #17     C8       37  37  37  37     0       0.945     0.002   0.000   7.000   0.000
 C5   C6 #16     C7 #17     H3       37  37  37   5     0    -179.056     0.002   0.000   7.000   0.000
 C5   C10 #20    C9 #19     C8       37  37  37  37     0      -0.899     0.002   0.000   7.000   0.000
 C5   C10 #20    C9 #19     H5       37  37  37   5     0     179.510     0.001   0.000   7.000   0.000
 C6   C5 #15     N1 #4      H1       37  37  40  28     0      67.945     2.892   0.715   2.628   3.355
 C6   C5 #15     C10 #20    C9       37  37  37  37     0       2.171     0.010   0.000   7.000   0.000
 C6   C5 #15     C10 #20    H6       37  37  37   5     0    -176.966     0.020   0.000   7.000   0.000
 C6   C7 #17     C8 #18     C9       37  37  37  37     0       0.377     0.000   0.000   7.000   0.000
 C6   C7 #17     C8 #18     H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C6 #16     C5 #15     C10      37  37  37  37     0      -2.199     0.010   0.000   7.000   0.000
 C7   C8 #18     C9 #19     C10      37  37  37  37     0      -0.399     0.000   0.000   7.000   0.000
 C7   C8 #18     C9 #19     H5       37  37  37   5     0     179.192     0.001   0.000   7.000   0.000
 C8   C7 #17     C6 #16     H2       37  37  37   5     0     179.922     0.000   0.000   7.000   0.000
 C8   C9 #19     C10 #20    H6       37  37  37   5     0     178.264     0.006   0.000   7.000   0.000
 C9   C8 #18     C7 #17     H3       37  37  37   5     0    -179.622     0.000   0.000   7.000   0.000
 C10  C5 #15     N1 #4      H1       37  37  40  28     0    -107.014     5.638   0.715   2.628   3.355
 C10  C5 #15     C6 #16     H2       37  37  37   5     0     178.835     0.003   0.000   7.000   0.000
 C10  C9 #19     C8 #18     H4       37  37  37   5     0     179.976     0.000   0.000   7.000   0.000
 H2   C6 #16     C7 #17     H3        5  37  37   5     0      -0.079     0.000   0.000   7.000   0.000
 H3   C7 #17     C8 #18     H4        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H4   C8 #18     C9 #19     H5        5  37  37   5     0      -0.433     0.000   0.000   7.000   0.000
 H5   C9 #19     C10 #20    H6        5  37  37   5     0      -1.327     0.004   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    19.7802


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.908    20.141    48.095   -27.955    20.295    19.473

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      S1 #1       4.132   -0.130    0.143   -0.273    7.533  4.162  0.130 
 C2 #6      N1 #4       3.658   -0.053    0.164   -0.217  -17.582  3.914  0.070 
 C3 #7      S2 #2       3.685    0.029    0.611   -0.582   -9.590  4.180  0.128 
 C3 #7      C1 #3       3.308    0.170    0.608   -0.438   48.497  3.961  0.068 
 C3 #7      N1 #4       4.501   -0.045    0.011   -0.056  -40.937  3.914  0.070 
 F1 #8      S1 #1       3.068    0.715    1.515   -0.800    6.246  3.933  0.080 
 F1 #8      S2 #2       4.462   -0.054    0.015   -0.070    3.528  3.933  0.080 
 F1 #8      N2 #5       3.717   -0.052    0.026   -0.078   15.647  3.494  0.058 
 F2 #9      S1 #1       3.110    0.578    1.311   -0.734    6.163  3.933  0.080 
 F2 #9      S2 #2       3.392    0.075    0.494   -0.419    4.625  3.933  0.080 
 F2 #9      C1 #3       3.227    0.003    0.223   -0.220  -22.087  3.638  0.050 
 F2 #9      N2 #5       2.884    0.191    0.598   -0.407   20.087  3.494  0.058 
 F3 #10     S1 #1       4.009   -0.079    0.062   -0.141    4.798  3.933  0.080 
 F3 #10     C1 #3       3.932   -0.042    0.018   -0.061  -18.175  3.638  0.050 
 F3 #10     N2 #5       2.893    0.178    0.577   -0.398   20.024  3.494  0.058 
 C4 #11     S2 #2       4.129   -0.128    0.150   -0.278   -8.571  4.180  0.128 
 C4 #11     C1 #3       3.569   -0.019    0.249   -0.267   44.997  3.961  0.068 
 C4 #11     F1 #8       2.826    0.425    0.925   -0.500  -30.027  3.604  0.052 
 C4 #11     F2 #9       3.657   -0.051    0.043   -0.094  -23.299  3.604  0.052 
 C4 #11     F3 #10      2.808    0.471    0.993   -0.522  -30.225  3.604  0.052 
 F4 #12     S1 #1       3.066    0.721    1.525   -0.804    6.249  3.933  0.080 
 F4 #12     N2 #5       3.716   -0.052    0.026   -0.078   15.649  3.494  0.058 
 F4 #12     C3 #7       2.811    0.462    0.979   -0.517  -30.185  3.604  0.052 
 F4 #12     F1 #8       2.521    0.161    0.649   -0.488   14.931  2.992  0.080 
 F4 #12     F3 #10      3.306   -0.061    0.022   -0.083   11.439  2.992  0.080 
 F5 #13     S1 #1       3.080    0.673    1.454   -0.781    6.222  3.933  0.080 
 F5 #13     S2 #2       4.279   -0.065    0.027   -0.092    3.678  3.933  0.080 
 F5 #13     C1 #3       3.744   -0.049    0.035   -0.083  -19.075  3.638  0.050 
 F5 #13     N2 #5       2.901    0.168    0.560   -0.392   19.972  3.494  0.058 
 F5 #13     C3 #7       3.658   -0.051    0.043   -0.094  -23.293  3.604  0.052 
 F6 #14     S1 #1       4.001   -0.079    0.064   -0.143    4.808  3.933  0.080 
 F6 #14     N2 #5       2.886    0.189    0.594   -0.405   20.077  3.494  0.058 
 F6 #14     C3 #7       2.815    0.453    0.966   -0.513  -30.147  3.604  0.052 
 F6 #14     F1 #8       3.339   -0.059    0.019   -0.078   11.327  2.992  0.080 
 F6 #14     F3 #10      2.502    0.195    0.708   -0.513   15.043  2.992  0.080 
 C5 #15     S1 #1       5.041   -0.076    0.016   -0.092   -1.500  4.286  0.134 
 C5 #15     S2 #2       3.280    1.585    3.099   -1.515   -1.055  4.286  0.134 
 C5 #15     N2 #5       3.510    0.031    0.350   -0.319   -4.870  4.015  0.066 
 C6 #16     S2 #2       4.427   -0.128    0.088   -0.216    1.569  4.286  0.134 
 C6 #16     C1 #3       3.683   -0.016    0.251   -0.267   -6.415  4.095  0.067 
 C7 #17     N1 #4       3.708   -0.035    0.208   -0.243    5.467  4.055  0.068 
 C8 #18     N1 #4       4.225   -0.064    0.040   -0.104    6.408  4.055  0.068 
 C8 #18     C5 #15      2.811    3.740    5.525   -1.785   -1.306  4.193  0.068 
 C9 #19     S2 #2       4.660   -0.109    0.045   -0.154    1.491  4.286  0.134 
 C9 #19     C1 #3       4.394   -0.057    0.027   -0.084   -7.184  4.095  0.067 
 C9 #19     N1 #4       3.746   -0.044    0.184   -0.228    5.413  4.055  0.068 
 C9 #19     C6 #16      2.783    4.131    6.035   -1.904    1.978  4.193  0.068 
 C10 #20    S1 #1       5.176   -0.066    0.011   -0.077    2.192  4.286  0.134 
 C10 #20    S2 #2       3.458    0.681    1.758   -1.076    2.002  4.286  0.134 
 C10 #20    C1 #3       3.008    1.358    2.343   -0.985   -7.831  4.095  0.067 
 C10 #20    N2 #5       3.952   -0.066    0.081   -0.147    8.663  4.015  0.066 
 C10 #20    F2 #9       4.240   -0.033    0.011   -0.043    3.948  3.797  0.045 
 C10 #20    C7 #17      2.788    4.056    5.938   -1.881    1.975  4.193  0.068 
 H1 #21     N2 #5       2.386   -0.013    0.043   -0.056  -28.463  2.561  0.018 
 H1 #21     C6 #16      2.706    0.206    0.483   -0.277   -5.422  3.403  0.031 
 H1 #21     C10 #20     3.039   -0.003    0.128   -0.131   -4.837  3.403  0.031 
 H2 #22     N1 #4       2.635    0.555    0.973   -0.419   -7.652  3.563  0.030 
 H2 #22     C8 #18      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #22     C9 #19      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H2 #22     C10 #20     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #22     H1 #21      2.737   -0.021    0.027   -0.048    7.149  2.792  0.021 
 H3 #23     C5 #15      3.416   -0.007    0.091   -0.097    1.078  3.793  0.025 
 H3 #23     C9 #19      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #23     C10 #20     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H3 #23     H2 #22      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H4 #24     C5 #15      3.898   -0.024    0.017   -0.041    1.262  3.793  0.025 
 H4 #24     C6 #16      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #24     C10 #20     3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H4 #24     H3 #23      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H5 #25     C5 #15      3.414   -0.006    0.091   -0.098    1.079  3.793  0.025 
 H5 #25     C6 #16      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #25     C7 #17      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #25     H4 #24      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #26     S2 #2       3.113    0.311    0.715   -0.403   -2.220  3.929  0.044 
 H6 #26     C1 #3       2.780    0.326    0.637   -0.311   11.283  3.633  0.027 
 H6 #26     N1 #4       2.750    0.312    0.631   -0.319   -7.339  3.563  0.030 
 H6 #26     N2 #5       3.533   -0.031    0.027   -0.057   -9.676  3.489  0.031 
 H6 #26     F2 #9       3.230   -0.033    0.014   -0.047   -5.163  2.981  0.040 
 H6 #26     C6 #16      3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H6 #26     C7 #17      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #26     C8 #18      3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H6 #26     H5 #25      2.453    0.070    0.219   -0.150    2.239  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SEYVUN

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           4           5
  EXOCYCLIC MULT BOND           9           8
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    C2 #4        64
 C3 #5        37    C4 #6        37    N3 #7        58    C5 #8        37
 C6 #9        63    H1 #10       23    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14       36    H6 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    C2 #4       C5B 
 C3 #5       CB     C4 #6       CB     N3 #7       NPD+   C5 #8       CB  
 C6 #9       C5A    H1 #10      HPYL   H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HPD+   H6 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.300    N2 #2     -0.707    C1 #3      0.139    C2 #4      0.000
 C3 #5     -0.150    C4 #6      0.211    N3 #7     -0.179    C5 #8      0.211
 C6 #9     -0.152    H1 #10     0.270    H2 #11     0.150    H3 #12     0.150
 H4 #13     0.150    H5 #14     0.457    H6 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      1.000    C5 #8      0.000
 C6 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.93074
 
 Bond Stretching          0.74608
 Angle Bending            2.25563
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.14526
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       22.49172
     vdW Attraction     -10.51085
     Net vdW             11.98087
 Electrostatic           28.80290
 
     RMS gradient =  6.45E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.340    1.339    0.001     0.000     5.513
 N1 #1      C6 #9         39   63     0      1.372    1.364    0.008     0.029     6.301
 N1 #1      H1 #10        39   23     0      1.017    1.012    0.005     0.010     7.112
 N2 #2      C1 #3         65   64     0      1.333    1.335   -0.002     0.002     8.258
 C1 #3      C2 #4         64   64     0      1.411    1.418   -0.007     0.015     4.313
 C1 #3      H2 #11        64    5     0      1.084    1.080    0.004     0.006     5.506
 C2 #4      C3 #5         64   37     0      1.400    1.379    0.021     0.189     6.161
 C2 #4      C6 #9         64   63     0      1.391    1.377    0.014     0.094     7.118
 C3 #5      C4 #6         37   37     0      1.391    1.374    0.017     0.110     5.573
 C3 #5      H3 #12        37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #6      N3 #7         37   58     0      1.342    1.326    0.016     0.127     7.432
 C4 #6      H4 #13        37    5     0      1.086    1.084    0.002     0.001     5.306
 N3 #7      C5 #8         58   37     0      1.340    1.326    0.014     0.104     7.432
 N3 #7      H5 #14        58   36     0      1.022    1.019    0.003     0.005     6.610
 C5 #8      C6 #9         37   63     0      1.383    1.372    0.011     0.051     6.095
 C5 #8      H6 #15        37    5     0      1.084    1.084    0.000     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     0.7461


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    65   39   63    0     113.434    112.087      1.347      0.051      1.284
 N2   N1 #1      H1    65   39   23    0     117.564    118.352     -0.788      0.010      0.752
 C6   N1 #1      H1    63   39   23    0     129.002    127.770      1.232      0.018      0.551
 N1   N2 #2      C1    39   65   64    0     104.356    101.550      2.806      0.294      1.738
 N2   C1 #3      C2    65   64   64    0     112.199    113.570     -1.371      0.038      0.916
 N2   C1 #3      H2    65   64    5    0     118.899    118.412      0.487      0.003      0.664
 C2   C1 #3      H2    64   64    5    0     128.902    127.405      1.497      0.027      0.546
 C1   C2 #4      C3    64   64   37    0     136.380    136.087      0.293      0.002      0.854
 C1   C2 #4      C6    64   64   63    0     104.552    108.239     -3.687      0.265      0.866
 C3   C2 #4      C6    37   64   63    0     119.067    117.966      1.101      0.024      0.906
 C2   C3 #5      C4    64   37   37    0     117.236    112.567      4.669      0.196      0.423
 C2   C3 #5      H3    64   37    5    0     121.506    121.446      0.060      0.000      0.523
 C4   C3 #5      H3    37   37    5    0     121.258    120.571      0.687      0.006      0.563
 C3   C4 #6      N3    37   37   58    0     120.915    120.052      0.863      0.016      1.014
 C3   C4 #6      H4    37   37    5    0     122.448    120.571      1.877      0.043      0.563
 N3   C4 #6      H4    58   37    5    0     116.637    113.316      3.321      0.165      0.699
 C4   N3 #7      C5    37   58   37    0     124.057    122.710      1.347      0.039      0.996
 C4   N3 #7      H5    37   58   36    0     117.890    118.713     -0.823      0.010      0.650
 C5   N3 #7      H5    37   58   36    0     118.053    118.713     -0.660      0.006      0.650
 N3   C5 #8      C6    58   37   63    0     116.544    112.628      3.916      0.377      1.152
 N3   C5 #8      H6    58   37    5    0     118.353    113.316      5.037      0.375      0.699
 C6   C5 #8      H6    63   37    5    0     125.103    121.238      3.865      0.224      0.702
 N1   C6 #9      C2    39   63   64    0     105.458    107.255     -1.797      0.058      0.813
 N1   C6 #9      C5    39   63   37    0     132.361    132.046      0.315      0.002      1.011
 C2   C6 #9      C5    64   63   37    0     122.181    122.881     -0.700      0.007      0.679

     TOTAL ANGLE STRAIN ENERGY =     2.2556


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C6    65   39   63    0     113.434      1.347      0.001      0.001      0.506
 C6   N1 #1      N2    63   39   65    0     113.434      1.347      0.008      0.020      0.741
 N2   N1 #1      H1    65   39   23    0     117.564     -0.788      0.001      0.000      0.281
 H1   N1 #1      N2    23   39   65    0     117.564     -0.788      0.005      0.001     -0.122
 C6   N1 #1      H1    63   39   23    0     129.002      1.232      0.008      0.010      0.422
 H1   N1 #1      C6    23   39   63    0     129.002      1.232      0.005     -0.002     -0.131
 N1   N2 #2      C1    39   65   64    0     104.356      2.806      0.001      0.003      0.528
 C1   N2 #2      N1    64   65   39    0     104.356      2.806     -0.002     -0.008      0.644
 N2   C1 #3      C2    65   64   64    0     112.199     -1.371     -0.002      0.002      0.403
 C2   C1 #3      N2    64   64   65    0     112.199     -1.371     -0.007      0.002      0.079
 N2   C1 #3      H2    65   64    5    0     118.899      0.487     -0.002     -0.001      0.436
 H2   C1 #3      N2     5   64   65    0     118.899      0.487      0.004      0.000      0.051
 C2   C1 #3      H2    64   64    5    0     128.902      1.497     -0.007     -0.010      0.369
 H2   C1 #3      C2     5   64   64    0     128.902      1.497      0.004      0.001      0.085
 C1   C2 #4      C3    64   64   37    0     136.380      0.293     -0.007     -0.002      0.377
 C3   C2 #4      C1    37   64   64    0     136.380      0.293      0.021      0.004      0.277
 C1   C2 #4      C6    64   64   63    0     104.552     -3.687     -0.007      0.002      0.030
 C6   C2 #4      C1    63   64   64    0     104.552     -3.687      0.014     -0.026      0.206
 C3   C2 #4      C6    37   64   63    0     119.067      1.101      0.021      0.003      0.059
 C6   C2 #4      C3    63   64   37    0     119.067      1.101      0.014      0.011      0.299
 C2   C3 #5      C4    64   37   37    0     117.236      4.669      0.021     -0.057     -0.229
 C4   C3 #5      C2    37   37   64    0     117.236      4.669      0.017     -0.045     -0.229
 C2   C3 #5      H3    64   37    5    0     121.506      0.060      0.021      0.001      0.364
 H3   C3 #5      C2     5   37   64    0     121.506      0.060      0.003      0.000      0.167
 C4   C3 #5      H3    37   37    5    0     121.258      0.687      0.017      0.007      0.250
 H3   C3 #5      C4     5   37   37    0     121.258      0.687      0.003      0.001      0.279
 C3   C4 #6      N3    37   37   58    0     120.915      0.863      0.017      0.011      0.300
 N3   C4 #6      C3    58   37   37    0     120.915      0.863      0.016      0.010      0.300
 C3   C4 #6      H4    37   37    5    0     122.448      1.877      0.017      0.020      0.250
 H4   C4 #6      C3     5   37   37    0     122.448      1.877      0.002      0.002      0.279
 N3   C4 #6      H4    58   37    5    0     116.637      3.321      0.016      0.039      0.300
 H4   C4 #6      N3     5   37   58    0     116.637      3.321      0.002      0.002      0.100
 C4   N3 #7      C5    37   58   37    0     124.057      1.347      0.016      0.016      0.300
 C5   N3 #7      C4    37   58   37    0     124.057      1.347      0.014      0.014      0.300
 C4   N3 #7      H5    37   58   36    0     117.890     -0.823      0.016     -0.010      0.300
 H5   N3 #7      C4    36   58   37    0     117.890     -0.823      0.003     -0.001      0.100
 C5   N3 #7      H5    37   58   36    0     118.053     -0.660      0.014     -0.007      0.300
 H5   N3 #7      C5    36   58   37    0     118.053     -0.660      0.003     -0.001      0.100
 N3   C5 #8      C6    58   37   63    0     116.544      3.916      0.014      0.042      0.300
 C6   C5 #8      N3    63   37   58    0     116.544      3.916      0.011      0.032      0.300
 N3   C5 #8      H6    58   37    5    0     118.353      5.037      0.014      0.054      0.300
 H6   C5 #8      N3     5   37   58    0     118.353      5.037      0.000      0.000      0.100
 C6   C5 #8      H6    63   37    5    0     125.103      3.865      0.011      0.046      0.434
 H6   C5 #8      C6     5   37   63    0     125.103      3.865      0.000      0.001      0.216
 N1   C6 #9      C2    39   63   64    0     105.458     -1.797      0.008     -0.015      0.422
 C2   C6 #9      N1    64   63   39    0     105.458     -1.797      0.014     -0.025      0.409
 N1   C6 #9      C5    39   63   37    0     132.361      0.315      0.008      0.003      0.523
 C5   C6 #9      N1    37   63   39    0     132.361      0.315      0.011      0.002      0.178
 C2   C6 #9      C5    64   63   37    0     122.181     -0.700      0.014     -0.012      0.497
 C5   C6 #9      C2    37   63   64    0     122.181     -0.700      0.011      0.001     -0.045

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1453


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C6   H1 #10        65 39 63 23         0.000       0.000      0.021
 N2   N1   H1   C6 #9         65 39 23 63         0.000       0.000      0.021
 C6   N1   H1   N2 #2         63 39 23 65         0.000       0.000      0.021
 N2   C1   C2   H2 #11        65 64 64  5         0.000       0.000      0.052
 N2   C1   H2   C2 #4         65 64  5 64         0.000       0.000      0.052
 C2   C1   H2   N2 #2         64 64  5 65         0.000       0.000      0.052
 C1   C2   C3   C6 #9         64 64 37 63         0.000       0.000     -0.011
 C1   C2   C6   C3 #5         64 64 63 37         0.000       0.000     -0.011
 C3   C2   C6   C1 #3         37 64 63 64         0.000       0.000     -0.011
 C2   C3   C4   H3 #12        64 37 37  5         0.000       0.000      0.012
 C2   C3   H3   C4 #6         64 37  5 37         0.000       0.000      0.012
 C4   C3   H3   C2 #4         37 37  5 64         0.000       0.000      0.012
 C3   C4   N3   H4 #13        37 37 58  5         0.000       0.000      0.035
 C3   C4   H4   N3 #7         37 37  5 58         0.000       0.000      0.035
 N3   C4   H4   C3 #5         58 37  5 37         0.000       0.000      0.035
 C4   N3   C5   H5 #14        37 58 37 36         0.000       0.000      0.025
 C4   N3   H5   C5 #8         37 58 36 37         0.000       0.000      0.025
 C5   N3   H5   C4 #6         37 58 36 37         0.000       0.000      0.025
 N3   C5   C6   H6 #15        58 37 63  5         0.000       0.000      0.035
 N3   C5   H6   C6 #9         58 37  5 63         0.000       0.000      0.035
 C6   C5   H6   N3 #7         63 37  5 58         0.000       0.000      0.035
 N1   C6   C2   C5 #8         39 63 64 37         0.000       0.000      0.010
 N1   C6   C5   C2 #4         39 63 37 64         0.000       0.000      0.010
 C2   C6   C5   N1 #1         64 63 37 39         0.000       0.000      0.010

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C2       39  65  64  64     0      -0.001     0.000   0.000   7.000   0.000
 N1   N2 #2      C1 #3      H2       39  65  64   5     0     179.999     0.000   0.000   7.000   0.000
 N1   C6 #9      C2 #4      C1       39  63  64  64     0      -0.001     0.000   0.000   7.000   0.000
 N1   C6 #9      C2 #4      C3       39  63  64  37     0     180.000     0.000   0.000   7.000   0.000
 N1   C6 #9      C5 #8      N3       39  63  37  58     0    -180.000     0.000   0.000   7.000   0.000
 N1   C6 #9      C5 #8      H6       39  63  37   5     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C6 #9      C2       65  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 N2   N1 #1      C6 #9      C5       65  39  63  37     0     180.000     0.000   0.000   4.000   0.000
 N2   C1 #3      C2 #4      C3       65  64  64  37     0    -180.000     0.000   0.000   7.000   0.000
 N2   C1 #3      C2 #4      C6       65  64  64  63     0       0.001     0.000   0.000   7.000   0.000
 C1   N2 #2      N1 #1      C6       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C1   N2 #2      N1 #1      H1       64  65  39  23     0    -179.999     0.000   0.000   4.000   0.000
 C1   C2 #4      C3 #5      C4       64  64  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       64  64  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #4      C6 #9      C5       64  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      N3       64  37  37  58     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H4       64  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C6 #9      N1 #1      H1       64  63  39  23     0     179.999     0.000   0.000   4.000   0.000
 C2   C6 #9      C5 #8      N3       64  63  37  58     0       0.000     0.000   0.000   7.000   0.000
 C2   C6 #9      C5 #8      H6       64  63  37   5     0     179.999     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      H2       37  64  64   5     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #4      C6 #9      C5       37  64  63  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #6      N3 #7      C5       37  37  58  37     0       0.000     0.000   0.000   6.000   0.000
 C3   C4 #6      N3 #7      H5       37  37  58  36     0    -179.999     0.000   0.000   6.000   0.000
 C4   C3 #5      C2 #4      C6       37  37  64  63     0       0.000     0.000   0.000   7.000   0.000
 C4   N3 #7      C5 #8      C6       37  58  37  63     0       0.000     0.000   0.000   6.000   0.000
 C4   N3 #7      C5 #8      H6       37  58  37   5     0    -180.000     0.000   0.000   6.000   0.000
 N3   C4 #6      C3 #5      H3       58  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   N3 #7      C4 #6      H4       37  58  37   5     0    -180.000     0.000   0.000   6.000   0.000
 C5   C6 #9      N1 #1      H1       37  63  39  23     0      -0.001     0.000   0.000   4.000   0.000
 C6   C2 #4      C1 #3      H2       63  64  64   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C2 #4      C3 #5      H3       63  64  37   5     0     179.999     0.000   0.000   7.000   0.000
 C6   C5 #8      N3 #7      H5       63  37  58  36     0     180.000     0.000   0.000   6.000   0.000
 H3   C3 #5      C4 #6      H4        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H4   C4 #6      N3 #7      H5        5  37  58  36     0       0.000     0.000   0.000   6.000   0.000
 H5   N3 #7      C5 #8      H6       36  58  37   5     0       0.000     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    40.784    11.981    22.492   -10.511    28.803     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      N1 #1       3.524    0.070    0.436   -0.366   -3.131  4.095  0.069 
 C3 #5      N2 #2       3.663   -0.022    0.242   -0.263    7.112  4.055  0.068 
 C4 #6      N1 #1       4.060   -0.069    0.077   -0.146    5.107  4.095  0.069 
 C4 #6      N2 #2       4.587   -0.047    0.014   -0.060  -10.680  4.055  0.068 
 C4 #6      C1 #3       3.773   -0.017    0.253   -0.270    1.908  4.193  0.068 
 N3 #7      N1 #1       3.653   -0.062    0.134   -0.196   -3.607  3.846  0.070 
 N3 #7      C1 #3       4.092   -0.062    0.044   -0.106   -1.992  3.975  0.064 
 N3 #7      C2 #4       2.723    2.860    4.337   -1.477    0.000  3.975  0.064 
 C5 #8      N2 #2       3.621   -0.006    0.277   -0.284  -10.117  4.055  0.068 
 C5 #8      C1 #3       3.548    0.120    0.522   -0.402    2.027  4.193  0.068 
 C5 #8      C3 #5       2.808    3.783    5.580   -1.798   -2.758  4.193  0.068 
 C6 #9      C4 #6       2.712    5.249    7.487   -2.238   -2.884  4.193  0.068 
 H1 #10     C1 #3       3.064   -0.008    0.116   -0.124    2.997  3.403  0.031 
 H1 #10     C2 #4       3.196   -0.025    0.069   -0.094    0.000  3.403  0.031 
 H1 #10     C5 #8       2.953    0.023    0.180   -0.158    4.725  3.403  0.031 
 H2 #11     N1 #1       3.137    0.025    0.173   -0.148    3.512  3.633  0.028 
 H2 #11     C3 #5       3.108    0.094    0.273   -0.179   -1.775  3.793  0.025 
 H2 #11     C6 #9       3.279    0.021    0.147   -0.127   -1.701  3.793  0.025 
 H3 #12     C1 #3       2.990    0.187    0.417   -0.230    1.706  3.793  0.025 
 H3 #12     N3 #7       3.364   -0.033    0.039   -0.071   -1.959  3.409  0.033 
 H3 #12     C5 #8       3.894   -0.024    0.017   -0.041    2.665  3.793  0.025 
 H3 #12     C6 #9       3.403   -0.005    0.095   -0.100   -1.640  3.793  0.025 
 H3 #12     H2 #11      3.112   -0.020    0.012   -0.032    2.363  2.970  0.022 
 H4 #13     C2 #4       3.392   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H4 #13     C5 #8       3.314    0.012    0.130   -0.118    2.343  3.793  0.025 
 H4 #13     C6 #9       3.796   -0.025    0.024   -0.049   -1.964  3.793  0.025 
 H4 #13     H3 #12      2.537    0.029    0.149   -0.120    2.166  2.970  0.022 
 H5 #14     C3 #5       3.289   -0.030    0.048   -0.078   -5.113  3.403  0.031 
 H5 #14     C6 #9       3.244   -0.028    0.057   -0.086   -5.238  3.403  0.031 
 H5 #14     H4 #13      2.308    0.067    0.213   -0.146    7.241  2.792  0.021 
 H6 #15     N1 #1       2.934    0.143    0.371   -0.228    3.751  3.633  0.028 
 H6 #15     C2 #4       3.436   -0.009    0.084   -0.094    0.000  3.793  0.025 
 H6 #15     C3 #5       3.890   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H6 #15     C4 #6       3.326    0.009    0.125   -0.116    2.335  3.793  0.025 
 H6 #15     H5 #14      2.336    0.050    0.185   -0.135    7.154  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SEYWUO

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    N1 #2        62    N2 #3        55    N3 #4        10
 N4 #5        55    O1 #6         7    O2 #7         6    C1 #8         1
 C2 #9         3    C3 #10        3    C4 #11        1    C5 #12       57
 C6 #13        1    C7 #14        1    C8 #15        1    C9 #16        1
 H1 #17       28    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5    H14 #30       5    H15 #31       5    H16 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    N1 #2       NM     N2 #3       NCN+   N3 #4       NC=O
 N4 #5       NCN+   O1 #6       O=CN   O2 #7       OC=S   C1 #8       CR  
 C2 #9       C=S    C3 #10      CONN   C4 #11      CR     C5 #12      CNN+
 C6 #13      CR     C7 #14      CR     C8 #15      CR     C9 #16      CR  
 H1 #17      HNCO   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    N1 #2     -0.179    N2 #3     -0.836    N3 #4     -0.730
 N4 #5     -0.833    O1 #6     -0.570    O2 #7     -0.430    C1 #8      0.280
 C2 #9      0.310    C3 #10     1.011    C4 #11     0.405    C5 #12     0.604
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.489    C9 #16     0.489
 H1 #17     0.370    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2     -1.000    N2 #3      0.500    N3 #4      0.000
 N4 #5      0.500    O1 #6      0.000    O2 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -39.99911
 
 Bond Stretching          3.93489
 Angle Bending           18.38085
 Out-of-Plane Bending    -0.19394
 Stretch-Bend             0.65072
 Bond Torsion
     Rotatable Bonds     10.82337
     Ring Bonds           4.56341
     Total Torsion       15.38678
 Nonbonded
     vdW Repulsion       64.84447
     vdW Attraction     -38.73587
     Net vdW             26.10860
 Electrostatic         -104.26701
 
     RMS gradient =  9.81E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #9         16    3     0      1.681    1.665    0.016     0.083     4.735
 N1 #2      N2 #3         62   55     0      1.412    1.374    0.038     0.374     3.977
 N1 #2      C2 #9         62    3     0      1.342    1.322    0.020     0.205     7.568
 N2 #3      C3 #10        55    3     0      1.429    1.422    0.007     0.018     4.886
 N2 #3      C5 #12        55   57     0      1.342    1.319    0.023     0.271     7.227
 N3 #4      C3 #10        10    3     0      1.352    1.369   -0.017     0.124     5.829
 N3 #4      C4 #11        10    1     0      1.450    1.436    0.014     0.066     4.664
 N3 #4      H1 #17        10   28     0      1.008    1.015   -0.007     0.021     6.663
 N4 #5      C5 #12        55   57     0      1.350    1.319    0.031     0.470     7.227
 N4 #5      C8 #15        55    1     0      1.467    1.454    0.013     0.055     4.646
 N4 #5      C9 #16        55    1     0      1.478    1.454    0.024     0.176     4.646
 O1 #6      C3 #10         7    3     0      1.213    1.222   -0.009     0.073    12.950
 O2 #7      C1 #8          6    1     0      1.438    1.418    0.020     0.141     5.047
 O2 #7      C2 #9          6    3     0      1.365    1.355    0.010     0.044     5.801
 C1 #8      H2 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #8      H3 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #8      H4 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #11     C5 #12         1   57     0      1.534    1.461    0.073     1.558     4.669
 C4 #11     C6 #13         1    1     0      1.530    1.508    0.022     0.138     4.258
 C4 #11     C7 #14         1    1     0      1.525    1.508    0.017     0.083     4.258
 C6 #13     H5 #21         1    5     0      1.097    1.093    0.004     0.004     4.766
 C6 #13     H6 #22         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C6 #13     H7 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #14     H8 #24         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #14     H9 #25         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #14     H10 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #15     H11 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     H12 #28        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H13 #29        1    5     0      1.087    1.093   -0.006     0.011     4.766
 C9 #16     H14 #30        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #16     H15 #31        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C9 #16     H16 #32        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.9349


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C2    55   62    3    0     109.460    102.414      7.046      1.581      1.528
 N1   N2 #3      C3    62   55    3    0     120.795    122.163     -1.368      0.043      1.041
 N1   N2 #3      C5    62   55   57    0     127.312    123.366      3.946      0.350      1.054
 C3   N2 #3      C5     3   55   57    0     111.893    123.573    -11.680      3.082      0.953
 C3   N3 #4      C4     3   10    1    0     113.770    119.600     -5.830      0.637      0.821
 C3   N3 #4      H1     3   10   28    0     117.602    120.277     -2.675      0.092      0.575
 C4   N3 #4      H1     1   10   28    0     125.414    120.066      5.348      0.333      0.552
 C5   N4 #5      C8    57   55    1    0     125.320    120.606      4.714      0.354      0.751
 C5   N4 #5      C9    57   55    1    0     119.823    120.606     -0.783      0.010      0.751
 C8   N4 #5      C9     1   55    1    0     114.840    119.946     -5.106      0.563      0.951
 C1   O2 #7      C2     1    6    3    0     120.458    108.055     12.403      2.843      0.923
 O2   C1 #8      H2     6    1    5    0     107.636    108.577     -0.941      0.015      0.781
 O2   C1 #8      H3     6    1    5    0     110.158    108.577      1.581      0.042      0.781
 O2   C1 #8      H4     6    1    5    0     110.938    108.577      2.361      0.094      0.781
 H2   C1 #8      H3     5    1    5    0     108.396    108.836     -0.440      0.002      0.516
 H2   C1 #8      H4     5    1    5    0     108.235    108.836     -0.601      0.004      0.516
 H3   C1 #8      H4     5    1    5    0     111.351    108.836      2.515      0.070      0.516
 S1   C2 #9      N1    16    3   62    0     129.630    126.347      3.283      0.222      0.963
 S1   C2 #9      O2    16    3    6    0     113.634    116.317     -2.683      0.204      1.269
 N1   C2 #9      O2    62    3    6    0     116.513    112.542      3.971      0.478      1.421
 N2   C3 #10     N3    55    3   10    0     105.238    109.590     -4.352      0.550      1.286
 N2   C3 #10     O1    55    3    7    0     125.999    120.056      5.943      0.934      1.258
 N3   C3 #10     O1    10    3    7    0     128.719    127.152      1.567      0.048      0.907
 N3   C4 #11     C5    10    1   57    0      99.948    103.622     -3.674      0.385      1.268
 N3   C4 #11     C6    10    1    1    0     108.152    109.960     -1.808      0.076      1.050
 N3   C4 #11     C7    10    1    1    0     108.084    109.960     -1.876      0.082      1.050
 C5   C4 #11     C6    57    1    1    0     112.318    109.900      2.418      0.128      1.012
 C5   C4 #11     C7    57    1    1    0     114.293    109.900      4.393      0.415      1.012
 C6   C4 #11     C7     1    1    1    0     112.973    109.608      3.365      0.206      0.851
 N2   C5 #12     N4    55   57   55    0     128.260    126.476      1.784      0.059      0.855
 N2   C5 #12     C4    55   57    1    0     107.552    117.865    -10.313      2.542      1.017
 N4   C5 #12     C4    55   57    1    0     124.188    117.865      6.323      0.852      1.017
 C4   C6 #13     H5     1    1    5    0     110.729    110.549      0.180      0.000      0.636
 C4   C6 #13     H6     1    1    5    0     112.910    110.549      2.361      0.076      0.636
 C4   C6 #13     H7     1    1    5    0     111.324    110.549      0.775      0.008      0.636
 H5   C6 #13     H6     5    1    5    0     107.259    108.836     -1.577      0.028      0.516
 H5   C6 #13     H7     5    1    5    0     107.131    108.836     -1.705      0.033      0.516
 H6   C6 #13     H7     5    1    5    0     107.207    108.836     -1.629      0.030      0.516
 C4   C7 #14     H8     1    1    5    0     110.901    110.549      0.352      0.002      0.636
 C4   C7 #14     H9     1    1    5    0     112.596    110.549      2.047      0.058      0.636
 C4   C7 #14     H10    1    1    5    0     111.119    110.549      0.570      0.005      0.636
 H8   C7 #14     H9     5    1    5    0     106.775    108.836     -2.061      0.049      0.516
 H8   C7 #14     H10    5    1    5    0     107.381    108.836     -1.455      0.024      0.516
 H9   C7 #14     H10    5    1    5    0     107.816    108.836     -1.020      0.012      0.516
 N4   C8 #15     H11   55    1    5    0     110.206    108.507      1.699      0.054      0.861
 N4   C8 #15     H12   55    1    5    0     109.186    108.507      0.679      0.009      0.861
 N4   C8 #15     H13   55    1    5    0     111.750    108.507      3.243      0.194      0.861
 H11  C8 #15     H12    5    1    5    0     108.701    108.836     -0.135      0.000      0.516
 H11  C8 #15     H13    5    1    5    0     106.453    108.836     -2.383      0.065      0.516
 H12  C8 #15     H13    5    1    5    0     110.477    108.836      1.641      0.030      0.516
 N4   C9 #16     H14   55    1    5    0     110.132    108.507      1.625      0.049      0.861
 N4   C9 #16     H15   55    1    5    0     110.117    108.507      1.610      0.048      0.861
 N4   C9 #16     H16   55    1    5    0     110.246    108.507      1.739      0.056      0.861
 H14  C9 #16     H15    5    1    5    0     107.504    108.836     -1.332      0.020      0.516
 H14  C9 #16     H16    5    1    5    0     106.187    108.836     -2.649      0.081      0.516
 H15  C9 #16     H16    5    1    5    0     112.537    108.836      3.701      0.151      0.516

     TOTAL ANGLE STRAIN ENERGY =    18.3809


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C2    55   62    3    0     109.460      7.046      0.038      0.199      0.300
 C2   N1 #2      N2     3   62   55    0     109.460      7.046      0.020      0.105      0.300
 N1   N2 #3      C3    62   55    3    0     120.795     -1.368      0.038     -0.039      0.300
 C3   N2 #3      N1     3   55   62    0     120.795     -1.368      0.007     -0.007      0.300
 N1   N2 #3      C5    62   55   57    0     127.312      3.946      0.038      0.112      0.300
 C5   N2 #3      N1    57   55   62    0     127.312      3.946      0.023      0.069      0.300
 C3   N2 #3      C5     3   55   57    0     111.893    -11.680      0.007     -0.063      0.300
 C5   N2 #3      C3    57   55    3    0     111.893    -11.680      0.023     -0.206      0.300
 C3   N3 #4      C4     3   10    1    0     113.770     -5.830     -0.017      0.084      0.340
 C4   N3 #4      C3     1   10    3    0     113.770     -5.830      0.014      0.004     -0.021
 C3   N3 #4      H1     3   10   28    0     117.602     -2.675     -0.017      0.016      0.137
 H1   N3 #4      C3    28   10    3    0     117.602     -2.675     -0.007      0.003      0.066
 C4   N3 #4      H1     1   10   28    0     125.414      5.348      0.014      0.030      0.155
 H1   N3 #4      C4    28   10    1    0     125.414      5.348     -0.007      0.005     -0.051
 C5   N4 #5      C8    57   55    1    0     125.320      4.714      0.031      0.078      0.211
 C8   N4 #5      C5     1   55   57    0     125.320      4.714      0.013      0.026      0.166
 C5   N4 #5      C9    57   55    1    0     119.823     -0.783      0.031     -0.013      0.211
 C9   N4 #5      C5     1   55   57    0     119.823     -0.783      0.024     -0.008      0.166
 C8   N4 #5      C9     1   55    1    0     114.840     -5.106      0.013     -0.050      0.300
 C9   N4 #5      C8     1   55    1    0     114.840     -5.106      0.024     -0.090      0.300
 C1   O2 #7      C2     1    6    3    0     120.458     12.403      0.020     -0.096     -0.153
 C2   O2 #7      C1     3    6    1    0     120.458     12.403      0.010      0.081      0.252
 O2   C1 #8      H2     6    1    5    0     107.636     -0.941      0.020     -0.021      0.436
 H2   C1 #8      O2     5    1    6    0     107.636     -0.941      0.001      0.000      0.013
 O2   C1 #8      H3     6    1    5    0     110.158      1.581      0.020      0.035      0.436
 H3   C1 #8      O2     5    1    6    0     110.158      1.581      0.001      0.000      0.013
 O2   C1 #8      H4     6    1    5    0     110.938      2.361      0.020      0.052      0.436
 H4   C1 #8      O2     5    1    6    0     110.938      2.361      0.001      0.000      0.013
 H2   C1 #8      H3     5    1    5    0     108.396     -0.440      0.001      0.000      0.115
 H3   C1 #8      H2     5    1    5    0     108.396     -0.440      0.001      0.000      0.115
 H2   C1 #8      H4     5    1    5    0     108.235     -0.601      0.001      0.000      0.115
 H4   C1 #8      H2     5    1    5    0     108.235     -0.601      0.001      0.000      0.115
 H3   C1 #8      H4     5    1    5    0     111.351      2.515      0.001      0.001      0.115
 H4   C1 #8      H3     5    1    5    0     111.351      2.515      0.001      0.001      0.115
 S1   C2 #9      N1    16    3   62    0     129.630      3.283      0.016      0.065      0.500
 N1   C2 #9      S1    62    3   16    0     129.630      3.283      0.020      0.049      0.300
 S1   C2 #9      O2    16    3    6    0     113.634     -2.683      0.016     -0.053      0.500
 O2   C2 #9      S1     6    3   16    0     113.634     -2.683      0.010     -0.021      0.300
 N1   C2 #9      O2    62    3    6    0     116.513      3.971      0.020      0.059      0.300
 O2   C2 #9      N1     6    3   62    0     116.513      3.971      0.010      0.031      0.300
 N2   C3 #10     N3    55    3   10    0     105.238     -4.352      0.007     -0.023      0.300
 N3   C3 #10     N2    10    3   55    0     105.238     -4.352     -0.017      0.056      0.300
 N2   C3 #10     O1    55    3    7    0     125.999      5.943      0.007      0.032      0.300
 O1   C3 #10     N2     7    3   55    0     125.999      5.943     -0.009     -0.039      0.300
 N3   C3 #10     O1    10    3    7    0     128.719      1.567     -0.017     -0.024      0.353
 O1   C3 #10     N3     7    3   10    0     128.719      1.567     -0.009     -0.027      0.771
 N3   C4 #11     C5    10    1   57    0      99.948     -3.674      0.014     -0.039      0.300
 C5   C4 #11     N3    57    1   10    0      99.948     -3.674      0.073     -0.203      0.300
 N3   C4 #11     C6    10    1    1    0     108.152     -1.808      0.014     -0.022      0.338
 C6   C4 #11     N3     1    1   10    0     108.152     -1.808      0.022     -0.018      0.187
 N3   C4 #11     C7    10    1    1    0     108.084     -1.876      0.014     -0.023      0.338
 C7   C4 #11     N3     1    1   10    0     108.084     -1.876      0.017     -0.015      0.187
 C5   C4 #11     C6    57    1    1    0     112.318      2.418      0.073      0.133      0.300
 C6   C4 #11     C5     1    1   57    0     112.318      2.418      0.022      0.040      0.300
 C5   C4 #11     C7    57    1    1    0     114.293      4.393      0.073      0.242      0.300
 C7   C4 #11     C5     1    1   57    0     114.293      4.393      0.017      0.055      0.300
 C6   C4 #11     C7     1    1    1    0     112.973      3.365      0.022      0.038      0.206
 C7   C4 #11     C6     1    1    1    0     112.973      3.365      0.017      0.029      0.206
 N2   C5 #12     N4    55   57   55    0     128.260      1.784      0.023      0.013      0.125
 N4   C5 #12     N2    55   57   55    0     128.260      1.784      0.031      0.017      0.125
 N2   C5 #12     C4    55   57    1    0     107.552    -10.313      0.023     -0.182      0.300
 C4   C5 #12     N2     1   57   55    0     107.552    -10.313      0.073     -0.569      0.300
 N4   C5 #12     C4    55   57    1    0     124.188      6.323      0.031      0.148      0.300
 C4   C5 #12     N4     1   57   55    0     124.188      6.323      0.073      0.349      0.300
 C4   C6 #13     H5     1    1    5    0     110.729      0.180      0.022      0.002      0.227
 H5   C6 #13     C4     5    1    1    0     110.729      0.180      0.004      0.000      0.070
 C4   C6 #13     H6     1    1    5    0     112.910      2.361      0.022      0.029      0.227
 H6   C6 #13     C4     5    1    1    0     112.910      2.361     -0.002     -0.001      0.070
 C4   C6 #13     H7     1    1    5    0     111.324      0.775      0.022      0.010      0.227
 H7   C6 #13     C4     5    1    1    0     111.324      0.775      0.003      0.000      0.070
 H5   C6 #13     H6     5    1    5    0     107.259     -1.577      0.004     -0.002      0.115
 H6   C6 #13     H5     5    1    5    0     107.259     -1.577     -0.002      0.001      0.115
 H5   C6 #13     H7     5    1    5    0     107.131     -1.705      0.004     -0.002      0.115
 H7   C6 #13     H5     5    1    5    0     107.131     -1.705      0.003     -0.001      0.115
 H6   C6 #13     H7     5    1    5    0     107.207     -1.629     -0.002      0.001      0.115
 H7   C6 #13     H6     5    1    5    0     107.207     -1.629      0.003     -0.001      0.115
 C4   C7 #14     H8     1    1    5    0     110.901      0.352      0.017      0.003      0.227
 H8   C7 #14     C4     5    1    1    0     110.901      0.352      0.004      0.000      0.070
 C4   C7 #14     H9     1    1    5    0     112.596      2.047      0.017      0.020      0.227
 H9   C7 #14     C4     5    1    1    0     112.596      2.047     -0.001      0.000      0.070
 C4   C7 #14     H10    1    1    5    0     111.119      0.570      0.017      0.005      0.227
 H10  C7 #14     C4     5    1    1    0     111.119      0.570      0.003      0.000      0.070
 H8   C7 #14     H9     5    1    5    0     106.775     -2.061      0.004     -0.002      0.115
 H9   C7 #14     H8     5    1    5    0     106.775     -2.061     -0.001      0.000      0.115
 H8   C7 #14     H10    5    1    5    0     107.381     -1.455      0.004     -0.002      0.115
 H10  C7 #14     H8     5    1    5    0     107.381     -1.455      0.003     -0.001      0.115
 H9   C7 #14     H10    5    1    5    0     107.816     -1.020     -0.001      0.000      0.115
 H10  C7 #14     H9     5    1    5    0     107.816     -1.020      0.003     -0.001      0.115
 N4   C8 #15     H11   55    1    5    0     110.206      1.699      0.013      0.022      0.397
 H11  C8 #15     N4     5    1   55    0     110.206      1.699      0.002      0.000      0.030
 N4   C8 #15     H12   55    1    5    0     109.186      0.679      0.013      0.009      0.397
 H12  C8 #15     N4     5    1   55    0     109.186      0.679      0.000      0.000      0.030
 N4   C8 #15     H13   55    1    5    0     111.750      3.243      0.013      0.042      0.397
 H13  C8 #15     N4     5    1   55    0     111.750      3.243     -0.006     -0.001      0.030
 H11  C8 #15     H12    5    1    5    0     108.701     -0.135      0.002      0.000      0.115
 H12  C8 #15     H11    5    1    5    0     108.701     -0.135      0.000      0.000      0.115
 H11  C8 #15     H13    5    1    5    0     106.453     -2.383      0.002     -0.001      0.115
 H13  C8 #15     H11    5    1    5    0     106.453     -2.383     -0.006      0.004      0.115
 H12  C8 #15     H13    5    1    5    0     110.477      1.641      0.000      0.000      0.115
 H13  C8 #15     H12    5    1    5    0     110.477      1.641     -0.006     -0.003      0.115
 N4   C9 #16     H14   55    1    5    0     110.132      1.625      0.024      0.038      0.397
 H14  C9 #16     N4     5    1   55    0     110.132      1.625      0.003      0.000      0.030
 N4   C9 #16     H15   55    1    5    0     110.117      1.610      0.024      0.038      0.397
 H15  C9 #16     N4     5    1   55    0     110.117      1.610     -0.001      0.000      0.030
 N4   C9 #16     H16   55    1    5    0     110.246      1.739      0.024      0.041      0.397
 H16  C9 #16     N4     5    1   55    0     110.246      1.739      0.000      0.000      0.030
 H14  C9 #16     H15    5    1    5    0     107.504     -1.332      0.003     -0.001      0.115
 H15  C9 #16     H14    5    1    5    0     107.504     -1.332     -0.001      0.000      0.115
 H14  C9 #16     H16    5    1    5    0     106.187     -2.649      0.003     -0.002      0.115
 H16  C9 #16     H14    5    1    5    0     106.187     -2.649      0.000      0.000      0.115
 H15  C9 #16     H16    5    1    5    0     112.537      3.701     -0.001     -0.001      0.115
 H16  C9 #16     H15    5    1    5    0     112.537      3.701      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6507


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   C3   C5 #12        62 55  3 57         0.121       0.000      0.020
 N1   N2   C5   C3 #10        62 55 57  3        -0.130       0.000      0.020
 C3   N2   C5   N1 #2          3 55 57 62         0.112       0.000      0.020
 C3   N3   C4   H1 #17         3 10  1 28       -16.881      -0.125     -0.020
 C3   N3   H1   C4 #11         3 10 28  1        17.450      -0.134     -0.020
 C4   N3   H1   C3 #10         1 10 28  3       -19.031      -0.159     -0.020
 C5   N4   C8   C9 #16        57 55  1  1        -1.343       0.001      0.020
 C5   N4   C9   C8 #15        57 55  1  1         1.263       0.001      0.020
 C8   N4   C9   C5 #12         1 55  1 57        -1.207       0.001      0.020
 S1   C2   N1   O2 #7         16  3 62  6         5.209       0.077      0.130
 S1   C2   O2   N1 #2         16  3  6 62        -4.377       0.055      0.130
 N1   C2   O2   S1 #1         62  3  6 16         4.482       0.057      0.130
 N2   C3   N3   O1 #6         55  3 10  7         1.808       0.008      0.113
 N2   C3   O1   N3 #4         55  3  7 10        -2.156       0.012      0.113
 N3   C3   O1   N2 #3         10  3  7 55         2.236       0.012      0.113
 N2   C5   N4   C4 #11        55 57 55  1         0.000       0.000      0.080
 N2   C5   C4   N4 #5         55 57  1 55         0.000       0.000      0.080
 N4   C5   C4   N2 #3         55 57  1 55         0.000       0.000      0.080

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1939


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #9      N1 #2      N2       16   3  62  55     0      44.814     1.788   0.000   3.600   0.000
 S1   C2 #9      O2 #7      C1       16   3   6   1     0    -171.442     0.122   0.000   5.500   0.000
 N1   N2 #3      C3 #10     N3       62  55   3  10     0     179.036     0.001   0.000   4.800   0.000
 N1   N2 #3      C3 #10     O1       62  55   3   7     0       1.270     0.002   0.000   4.800   0.000
 N1   N2 #3      C5 #12     N4       62  55  57  55     0      -6.955     0.147   0.000  10.000   0.000
 N1   N2 #3      C5 #12     C4       62  55  57   1     0     173.054     0.146   0.000  10.000   0.000
 N1   C2 #9      O2 #7      C1       62   3   6   1     0      13.451     0.298   0.000   5.500   0.000
 N2   N1 #2      C2 #9      O2       55  62   3   6     0    -141.009     1.425   0.000   3.600   0.000
 N2   C3 #10     N3 #4      C4       55   3  10   1     5       9.351     0.158   0.000   6.000   0.000
 N2   C3 #10     N3 #4      H1       55   3  10  28     0     170.223     0.173   0.000   6.000   0.000
 N2   C5 #12     N4 #5      C8       55  57  55   1     0     177.351     0.026  -0.428  12.044   0.000
 N2   C5 #12     N4 #5      C9       55  57  55   1     0      -4.197    -0.363  -0.428  12.044   0.000
 N2   C5 #12     C4 #11     N3       55  57   1  10     5      11.247     0.000   0.000   0.000   0.000
 N2   C5 #12     C4 #11     C6       55  57   1   1     0    -103.203     0.000   0.000   0.000   0.000
 N2   C5 #12     C4 #11     C7       55  57   1   1     0     126.393     0.000   0.000   0.000   0.000
 N3   C3 #10     N2 #3      C5       10   3  55  57     0      -1.095     0.002   0.000   4.800   0.000
 N3   C4 #11     C5 #12     N4       10   1  57  55     0    -168.745     0.000   0.000   0.000   0.000
 N3   C4 #11     C6 #13     H5       10   1   1   5     0      59.439     0.000   0.000   0.000   0.427
 N3   C4 #11     C6 #13     H6       10   1   1   5     0     179.727     0.000   0.000   0.000   0.427
 N3   C4 #11     C6 #13     H7       10   1   1   5     0     -59.627     0.000   0.000   0.000   0.427
 N3   C4 #11     C7 #14     H8       10   1   1   5     0     -52.830     0.015   0.000   0.000   0.427
 N3   C4 #11     C7 #14     H9       10   1   1   5     0    -172.405     0.017   0.000   0.000   0.427
 N3   C4 #11     C7 #14     H10      10   1   1   5     0      66.531     0.012   0.000   0.000   0.427
 N4   C5 #12     N2 #3      C3       55  57  55   3     0     173.186     0.141   0.000  10.000   0.000
 N4   C5 #12     C4 #11     C6       55  57   1   1     0      76.805     0.000   0.000   0.000   0.000
 N4   C5 #12     C4 #11     C7       55  57   1   1     0     -53.599     0.000   0.000   0.000   0.000
 O1   C3 #10     N2 #3      C5        7   3  55  57     0    -178.860     0.002   0.000   4.800   0.000
 O1   C3 #10     N3 #4      C4        7   3  10   1     0    -172.966     0.088  -0.319   6.294  -0.147
 O1   C3 #10     N3 #4      H1        7   3  10  28     0     -12.094     1.227   1.435   4.975  -0.454
 C2   N1 #2      N2 #3      C3        3  62  55   3     0      73.749     3.318   0.000   3.600   0.000
 C2   N1 #2      N2 #3      C5        3  62  55  57     0    -106.099     3.323   0.000   3.600   0.000
 C2   O2 #7      C1 #8      H2        3   6   1   5     0     170.996    -0.013   0.572   0.000  -0.304
 C2   O2 #7      C1 #8      H3        3   6   1   5     0     -71.005     0.355   0.572   0.000  -0.304
 C2   O2 #7      C1 #8      H4        3   6   1   5     0      52.754     0.448   0.572   0.000  -0.304
 C3   N2 #3      C5 #12     C4        3  55  57   1     5      -6.806     0.067   0.000   4.800   0.000
 C3   N3 #4      C4 #11     C5        3  10   1  57     5     -12.700     0.000   0.000   0.000   0.000
 C3   N3 #4      C4 #11     C6        3  10   1   1     0     104.896     1.074  -1.027   0.694   0.948
 C3   N3 #4      C4 #11     C7        3  10   1   1     0    -132.479     1.061  -1.027   0.694   0.948
 C4   C5 #12     N4 #5      C8        1  57  55   1     0      -2.659     0.022   0.000  10.000   0.000
 C4   C5 #12     N4 #5      C9        1  57  55   1     0     175.793     0.054   0.000  10.000   0.000
 C5   N4 #5      C8 #15     H11      57  55   1   5     0    -153.574    -0.049   0.000  -0.058  -0.092
 C5   N4 #5      C8 #15     H12      57  55   1   5     0      87.098    -0.097   0.000  -0.058  -0.092
 C5   N4 #5      C8 #15     H13      57  55   1   5     0     -35.424    -0.053   0.000  -0.058  -0.092
 C5   N4 #5      C9 #16     H14      57  55   1   5     0    -168.825    -0.010   0.000  -0.058  -0.092
 C5   N4 #5      C9 #16     H15      57  55   1   5     0      72.787    -0.063   0.000  -0.058  -0.092
 C5   N4 #5      C9 #16     H16      57  55   1   5     0     -51.975    -0.040   0.000  -0.058  -0.092
 C5   C4 #11     N3 #4      H1       57   1  10  28     0    -171.827     0.014   0.000   0.000   0.300
 C5   C4 #11     C6 #13     H5       57   1   1   5     0     168.776     0.025   0.000   0.000   0.300
 C5   C4 #11     C6 #13     H6       57   1   1   5     0     -70.937     0.024   0.000   0.000   0.300
 C5   C4 #11     C6 #13     H7       57   1   1   5     0      49.710     0.021   0.000   0.000   0.300
 C5   C4 #11     C7 #14     H8       57   1   1   5     0    -163.120     0.055   0.000   0.000   0.300
 C5   C4 #11     C7 #14     H9       57   1   1   5     0      77.305     0.057   0.000   0.000   0.300
 C5   C4 #11     C7 #14     H10      57   1   1   5     0     -43.759     0.051   0.000   0.000   0.300
 C6   C4 #11     N3 #4      H1        1   1  10  28     0     -54.230     0.195   0.552  -0.380   0.326
 C6   C4 #11     C7 #14     H8        1   1   1   5     0      66.799    -0.079   0.639  -0.630   0.264
 C6   C4 #11     C7 #14     H9        1   1   1   5     0     -52.776     0.123   0.639  -0.630   0.264
 C6   C4 #11     C7 #14     H10       1   1   1   5     0    -173.841     0.001   0.639  -0.630   0.264
 C7   C4 #11     N3 #4      H1        1   1  10  28     0      68.394     0.065   0.552  -0.380   0.326
 C7   C4 #11     C6 #13     H5        1   1   1   5     0     -60.150     0.005   0.639  -0.630   0.264
 C7   C4 #11     C6 #13     H6        1   1   1   5     0      60.137     0.005   0.639  -0.630   0.264
 C7   C4 #11     C6 #13     H7        1   1   1   5     0    -179.216     0.000   0.639  -0.630   0.264
 C8   N4 #5      C9 #16     H14       1  55   1   5     0       9.783     0.000   0.000   0.000   0.000
 C8   N4 #5      C9 #16     H15       1  55   1   5     0    -108.604     0.000   0.000   0.000   0.000
 C8   N4 #5      C9 #16     H16       1  55   1   5     0     126.634     0.000   0.000   0.000   0.000
 C9   N4 #5      C8 #15     H11       1  55   1   5     0      27.906     0.000   0.000   0.000   0.000
 C9   N4 #5      C8 #15     H12       1  55   1   5     0     -91.423     0.000   0.000   0.000   0.000
 C9   N4 #5      C8 #15     H13       1  55   1   5     0     146.055     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.3868


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -67.335    26.109    64.844   -38.736  -104.267    10.823

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      S1 #1       3.053    3.257    5.223   -1.966   25.510  4.301  0.107 
 N3 #4      S1 #1       4.482   -0.115    0.083   -0.198   20.331  4.358  0.119 
 N3 #4      N1 #2       3.553    0.017    0.339   -0.322    9.035  4.032  0.071 
 N4 #5      S1 #1       4.054   -0.089    0.227   -0.316   25.624  4.301  0.107 
 N4 #5      N1 #2       3.037    0.744    1.482   -0.739   12.034  3.950  0.067 
 N4 #5      N3 #4       3.590   -0.061    0.142   -0.203   41.637  3.791  0.071 
 O1 #6      S1 #1       4.049   -0.087    0.185   -0.272   17.546  4.258  0.098 
 O1 #6      N1 #2       2.874    1.206    2.114   -0.908    8.690  3.889  0.064 
 O2 #7      N2 #3       3.414   -0.062    0.155   -0.216   25.858  3.621  0.074 
 O2 #7      O1 #6       3.648   -0.073    0.049   -0.122   22.009  3.526  0.076 
 C1 #8      S1 #1       3.917   -0.019    0.464   -0.483   -6.679  4.372  0.118 
 C1 #8      N1 #2       2.709    3.926    5.779   -1.853   -4.525  4.053  0.069 
 C1 #8      N2 #3       3.868   -0.068    0.058   -0.125  -19.847  3.819  0.068 
 C1 #8      O1 #6       3.698   -0.066    0.079   -0.145  -14.142  3.747  0.067 
 C2 #9      N3 #4       4.116   -0.065    0.039   -0.104  -18.040  3.938  0.070 
 C2 #9      N4 #5       3.834   -0.068    0.070   -0.138  -22.091  3.846  0.068 
 C2 #9      O1 #6       3.154    0.164    0.588   -0.423  -18.316  3.776  0.066 
 C3 #10     S1 #1       3.703    0.228    0.951   -0.722  -33.989  4.387  0.120 
 C3 #10     N4 #5       3.609   -0.054    0.151   -0.205  -57.351  3.846  0.068 
 C3 #10     O2 #7       3.894   -0.065    0.049   -0.114  -36.599  3.799  0.067 
 C3 #10     C1 #8       4.183   -0.061    0.033   -0.095   22.207  3.961  0.068 
 C3 #10     C2 #9       2.991    1.040    1.907   -0.867   25.666  3.984  0.068 
 C4 #11     S1 #1       4.432   -0.117    0.099   -0.216  -11.405  4.372  0.118 
 C4 #11     N1 #2       3.707   -0.036    0.211   -0.247   -4.807  4.053  0.069 
 C4 #11     O1 #6       3.524   -0.054    0.144   -0.199  -16.092  3.747  0.067 
 C4 #11     C2 #9       4.333   -0.054    0.021   -0.075    9.515  3.961  0.068 
 C5 #12     S1 #1       3.602    0.367    1.166   -0.799  -20.861  4.358  0.116 
 C5 #12     O1 #6       3.456   -0.048    0.168   -0.217  -24.449  3.717  0.067 
 C5 #12     C2 #9       3.260    0.207    0.669   -0.461   14.082  3.938  0.068 
 C6 #13     S1 #1       4.316   -0.118    0.140   -0.257    0.000  4.372  0.118 
 C6 #13     N1 #2       4.542   -0.050    0.016   -0.065    0.000  4.053  0.069 
 C6 #13     N2 #3       3.289    0.068    0.428   -0.361    0.000  3.819  0.068 
 C6 #13     N4 #5       3.284    0.072    0.436   -0.364    0.000  3.819  0.068 
 C6 #13     O1 #6       4.313   -0.042    0.011   -0.053    0.000  3.747  0.067 
 C6 #13     C3 #10      3.268    0.224    0.697   -0.473    0.000  3.961  0.068 
 C7 #14     N2 #3       3.502   -0.038    0.202   -0.240    0.000  3.819  0.068 
 C7 #14     N4 #5       3.141    0.241    0.727   -0.486    0.000  3.819  0.068 
 C7 #14     C3 #10      3.485    0.019    0.330   -0.312    0.000  3.961  0.068 
 C8 #15     S1 #1       5.161   -0.066    0.013   -0.079  -11.853  4.372  0.118 
 C8 #15     N1 #2       4.501   -0.052    0.018   -0.069   -6.394  4.053  0.069 
 C8 #15     N2 #3       3.774   -0.068    0.079   -0.147  -26.666  3.819  0.068 
 C8 #15     N3 #4       4.402   -0.049    0.015   -0.065  -26.657  3.914  0.070 
 C8 #15     C4 #11      3.062    0.637    1.331   -0.693   15.872  3.938  0.068 
 C8 #15     C6 #13      3.467    0.018    0.328   -0.311    0.000  3.938  0.068 
 C8 #15     C7 #14      3.154    0.394    0.967   -0.573    0.000  3.938  0.068 
 C9 #16     S1 #1       4.078   -0.088    0.284   -0.372  -14.963  4.372  0.118 
 C9 #16     N1 #2       2.821    2.598    4.031   -1.433  -10.136  4.053  0.069 
 C9 #16     N2 #3       2.926    0.793    1.559   -0.766  -34.261  3.819  0.068 
 C9 #16     C2 #9       3.615   -0.033    0.213   -0.246   13.750  3.961  0.068 
 C9 #16     C3 #10      4.325   -0.054    0.022   -0.076   37.560  3.961  0.068 
 C9 #16     C4 #11      3.896   -0.068    0.078   -0.145   12.514  3.938  0.068 
 C9 #16     C7 #14      4.512   -0.044    0.011   -0.055    0.000  3.938  0.068 
 H1 #17     N2 #3       3.154   -0.036    0.035   -0.071  -24.057  3.146  0.036 
 H1 #17     C5 #12      3.272   -0.033    0.031   -0.064   16.749  3.252  0.033 
 H1 #17     C6 #13      2.774    0.057    0.252   -0.195    0.000  3.276  0.033 
 H1 #17     C7 #14      2.862    0.016    0.176   -0.160    0.000  3.276  0.033 
 H2 #18     S1 #1       4.583   -0.029    0.011   -0.040    0.000  4.159  0.038 
 H2 #18     N1 #2       3.778   -0.026    0.025   -0.051    0.000  3.763  0.026 
 H2 #18     C2 #9       3.310   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H3 #19     S1 #1       4.380   -0.035    0.019   -0.054    0.000  4.159  0.038 
 H3 #19     N1 #2       2.746    0.571    0.970   -0.399    0.000  3.763  0.026 
 H3 #19     C2 #9       2.818    0.268    0.553   -0.285    0.000  3.633  0.027 
 H4 #20     S1 #1       4.232   -0.037    0.030   -0.068    0.000  4.159  0.038 
 H4 #20     N1 #2       2.698    0.703    1.149   -0.446    0.000  3.763  0.026 
 H4 #20     N2 #3       3.550   -0.031    0.019   -0.050    0.000  3.409  0.033 
 H4 #20     O1 #6       2.873    0.015    0.187   -0.172    0.000  3.280  0.036 
 H4 #20     C2 #9       2.707    0.465    0.833   -0.368    0.000  3.633  0.027 
 H4 #20     C3 #10      3.545   -0.027    0.038   -0.064    0.000  3.633  0.027 
 H5 #21     N3 #4       2.670    0.468    0.853   -0.385    0.000  3.563  0.030 
 H5 #21     C3 #10      3.745   -0.026    0.019   -0.045    0.000  3.633  0.027 
 H5 #21     C5 #12      3.489   -0.028    0.038   -0.066    0.000  3.563  0.029 
 H5 #21     C7 #14      2.811    0.246    0.524   -0.278    0.000  3.599  0.028 
 H5 #21     H1 #17      2.622   -0.017    0.047   -0.064    0.000  2.792  0.021 
 H6 #22     N3 #4       3.387   -0.026    0.056   -0.083    0.000  3.563  0.030 
 H6 #22     N4 #5       3.208   -0.027    0.070   -0.097    0.000  3.409  0.033 
 H6 #22     C5 #12      2.921    0.109    0.318   -0.209    0.000  3.563  0.029 
 H6 #22     C7 #14      2.842    0.207    0.467   -0.260    0.000  3.599  0.028 
 H6 #22     C8 #15      2.962    0.097    0.296   -0.199    0.000  3.599  0.028 
 H7 #23     S1 #1       3.436    0.122    0.385   -0.263    0.000  4.159  0.038 
 H7 #23     N2 #3       3.143   -0.020    0.091   -0.111    0.000  3.409  0.033 
 H7 #23     N3 #4       2.680    0.446    0.822   -0.376    0.000  3.563  0.030 
 H7 #23     N4 #5       3.532   -0.031    0.021   -0.052    0.000  3.409  0.033 
 H7 #23     C3 #10      3.142    0.023    0.164   -0.141    0.000  3.633  0.027 
 H7 #23     C5 #12      2.736    0.324    0.643   -0.319    0.000  3.563  0.029 
 H7 #23     C7 #14      3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H8 #24     N3 #4       2.616    0.607    1.046   -0.439    0.000  3.563  0.030 
 H8 #24     C3 #10      3.888   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H8 #24     C5 #12      3.498   -0.029    0.036   -0.065    0.000  3.563  0.029 
 H8 #24     C6 #13      2.866    0.181    0.427   -0.246    0.000  3.599  0.028 
 H8 #24     H1 #17      2.664   -0.019    0.038   -0.057    0.000  2.792  0.021 
 H8 #24     H5 #21      2.694   -0.008    0.073   -0.082    0.000  2.970  0.022 
 H9 #25     N3 #4       3.378   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H9 #25     N4 #5       3.131   -0.019    0.095   -0.114    0.000  3.409  0.033 
 H9 #25     C5 #12      2.998    0.060    0.237   -0.177    0.000  3.563  0.029 
 H9 #25     C6 #13      2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H9 #25     C8 #15      2.636    0.589    1.009   -0.420    0.000  3.599  0.028 
 H9 #25     H5 #21      3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H9 #25     H6 #22      2.640    0.000    0.093   -0.093    0.000  2.970  0.022 
 H10 #26    N2 #3       3.499   -0.032    0.023   -0.055    0.000  3.409  0.033 
 H10 #26    N3 #4       2.728    0.350    0.686   -0.336    0.000  3.563  0.030 
 H10 #26    N4 #5       3.212   -0.027    0.069   -0.097    0.000  3.409  0.033 
 H10 #26    C3 #10      3.553   -0.027    0.036   -0.063    0.000  3.633  0.027 
 H10 #26    C5 #12      2.728    0.338    0.663   -0.325    0.000  3.563  0.029 
 H10 #26    C6 #13      3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H10 #26    C8 #15      3.393   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H11 #27    C5 #12      3.345   -0.023    0.064   -0.087    0.000  3.563  0.029 
 H11 #27    C9 #16      2.549    0.871    1.392   -0.521    0.000  3.599  0.028 
 H12 #28    C4 #11      3.378   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H12 #28    C5 #12      2.993    0.062    0.241   -0.179    0.000  3.563  0.029 
 H12 #28    C7 #14      2.980    0.086    0.277   -0.192    0.000  3.599  0.028 
 H12 #28    C9 #16      2.987    0.081    0.270   -0.189    0.000  3.599  0.028 
 H12 #28    H9 #25      2.359    0.145    0.337   -0.192    0.000  2.970  0.022 
 H12 #28    H10 #26     2.975   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H13 #29    C4 #11      2.798    0.265    0.552   -0.287    0.000  3.599  0.028 
 H13 #29    C5 #12      2.729    0.337    0.662   -0.324    0.000  3.563  0.029 
 H13 #29    C6 #13      2.771    0.304    0.610   -0.306    0.000  3.599  0.028 
 H13 #29    C7 #14      2.925    0.125    0.341   -0.216    0.000  3.599  0.028 
 H13 #29    C9 #16      3.357   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H13 #29    H6 #22      2.044    0.913    1.394   -0.481    0.000  2.970  0.022 
 H13 #29    H9 #25      2.281    0.243    0.482   -0.239    0.000  2.970  0.022 
 H14 #30    N1 #2       3.891   -0.025    0.017   -0.042    0.000  3.763  0.026 
 H14 #30    C5 #12      3.343   -0.023    0.064   -0.087    0.000  3.563  0.029 
 H14 #30    C8 #15      2.497    1.090    1.684   -0.594    0.000  3.599  0.028 
 H14 #30    H11 #27     2.186    0.428    0.742   -0.314    0.000  2.970  0.022 
 H14 #30    H12 #28     2.852   -0.020    0.036   -0.056    0.000  2.970  0.022 
 H15 #31    S1 #1       3.308    0.249    0.584   -0.335    0.000  4.159  0.038 
 H15 #31    N1 #2       2.660    0.823    1.311   -0.488    0.000  3.763  0.026 
 H15 #31    N2 #3       3.062   -0.007    0.125   -0.132    0.000  3.409  0.033 
 H15 #31    C2 #9       3.060    0.056    0.224   -0.168    0.000  3.633  0.027 
 H15 #31    C5 #12      2.843    0.178    0.427   -0.249    0.000  3.563  0.029 
 H15 #31    C8 #15      3.129    0.018    0.158   -0.140    0.000  3.599  0.028 
 H15 #31    H11 #27     3.029   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H16 #32    S1 #1       4.467   -0.033    0.015   -0.048    0.000  4.159  0.038 
 H16 #32    N1 #2       2.524    1.427    2.109   -0.682    0.000  3.763  0.026 
 H16 #32    N2 #3       2.842    0.085    0.299   -0.214    0.000  3.409  0.033 
 H16 #32    C2 #9       3.581   -0.027    0.033   -0.060    0.000  3.633  0.027 
 H16 #32    C5 #12      2.707    0.376    0.717   -0.341    0.000  3.563  0.029 
 H16 #32    C8 #15      3.250   -0.009    0.100   -0.109    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SEZMEP

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    CL4 #4       12
 CL5 #5       12    CL6 #6       12    CL7 #7       12    O1 #8         6
 O2 #9         6    C1 #10       22    C2 #11        1    C3 #12        1
 C4 #13       22    C5 #14        1    C6 #15        2    C7 #16        2
 H1 #17       21    H2 #18        5    H3 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     CL4 #4      CL  
 CL5 #5      CL     CL6 #6      CL     CL7 #7      CL     O1 #8       OR  
 O2 #9       OR     C1 #10      CR3R   C2 #11      CR     C3 #12      CR  
 C4 #13      CR3R   C5 #14      CR     C6 #15      C=C    C7 #16      C=C 
 H1 #17      HOR    H2 #18      HC     H3 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.227    CL2 #2    -0.290    CL3 #3    -0.290    CL4 #4    -0.290
 CL5 #5    -0.290    CL6 #6    -0.140    CL7 #7    -0.140    O1 #8     -0.296
 O2 #9     -0.680    C1 #10     0.093    C2 #11     0.675    C3 #12     0.280
 C4 #13     0.275    C5 #14     0.718    C6 #15    -0.178    C7 #16     0.280
 H1 #17     0.400    H2 #18     0.000    H3 #19     0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    CL4 #4     0.000
 CL5 #5     0.000    CL6 #6     0.000    CL7 #7     0.000    O1 #8      0.000
 O2 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.22117
 
 Bond Stretching          4.88143
 Angle Bending           16.75065
 Out-of-Plane Bending     0.00337
 Stretch-Bend            -1.09184
 Bond Torsion
     Rotatable Bonds      1.19652
     Ring Bonds           6.60660
     Total Torsion        7.80312
 Nonbonded
     vdW Repulsion       57.09482
     vdW Attraction     -39.49732
     Net vdW             17.59750
 Electrostatic           20.27693
 
     RMS gradient =  1.31E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #13        12   22     0      1.743    1.750   -0.007     0.010     3.056
 CL2 #2     C2 #11        12    1     0      1.786    1.773    0.013     0.033     2.974
 CL3 #3     C2 #11        12    1     0      1.792    1.773    0.019     0.073     2.974
 CL4 #4     C5 #14        12    1     0      1.787    1.773    0.014     0.043     2.974
 CL5 #5     C5 #14        12    1     0      1.796    1.773    0.023     0.107     2.974
 CL6 #6     C7 #16        12    2     0      1.738    1.720    0.018     0.075     3.390
 CL7 #7     C7 #16        12    2     0      1.733    1.720    0.013     0.043     3.390
 O1 #8      C1 #10         6   22     0      1.439    1.433    0.006     0.010     4.556
 O1 #8      C4 #13         6   22     0      1.432    1.433   -0.001     0.000     4.556
 O2 #9      C3 #12         6    1     0      1.434    1.418    0.016     0.087     5.047
 O2 #9      H1 #17         6   21     0      0.976    0.972    0.004     0.009     7.794
 C1 #10     C2 #11        22    1     0      1.526    1.482    0.044     0.544     4.286
 C1 #10     C4 #13        22   22     0      1.520    1.499    0.021     0.121     3.969
 C1 #10     C6 #15        22    2     0      1.516    1.448    0.068     1.438     4.926
 C2 #11     C3 #12         1    1     0      1.541    1.508    0.033     0.313     4.258
 C3 #12     C5 #14         1    1     0      1.556    1.508    0.048     0.653     4.258
 C3 #12     H2 #18         1    5     0      1.101    1.093    0.008     0.020     4.766
 C4 #13     H3 #19        22    5     0      1.077    1.082   -0.005     0.010     5.191
 C5 #14     C6 #15         1    2     0      1.541    1.482    0.059     1.015     4.539
 C6 #15     C7 #16         2    2     0      1.354    1.333    0.021     0.277     9.505

      TOTAL BOND STRAIN ENERGY =     4.8814


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #8      C4    22    6   22    3      63.950     58.680      5.270      0.142      0.242
 C3   O2 #9      H1     1    6   21    0     108.466    106.503      1.963      0.066      0.793
 O1   C1 #10     C2     6   22    1    0     116.410    113.545      2.865      0.208      1.179
 O1   C1 #10     C4     6   22   22    3      57.814     60.711     -2.897      0.038      0.205
 O1   C1 #10     C6     6   22    2    0     119.641    123.319     -3.678      0.308      1.012
 C2   C1 #10     C4     1   22   22    0     120.677    118.246      2.431      0.111      0.871
 C2   C1 #10     C6     1   22    2    0     109.059    118.360     -9.301      1.785      0.884
 C4   C1 #10     C6    22   22    2    0     124.460    118.260      6.200      0.710      0.880
 CL2  C2 #11     CL3   12    1   12    0     108.517    110.422     -1.905      0.088      1.096
 CL2  C2 #11     C1    12    1   22    0     115.200    108.028      7.172      1.175      1.097
 CL2  C2 #11     C3    12    1    1    0     108.386    108.679     -0.293      0.002      1.056
 CL3  C2 #11     C1    12    1   22    0     110.372    108.028      2.344      0.130      1.097
 CL3  C2 #11     C3    12    1    1    0     111.694    108.679      3.015      0.206      1.056
 C1   C2 #11     C3    22    1    1    0     102.603    110.125     -7.522      1.307      1.001
 O2   C3 #12     C2     6    1    1    0     115.053    108.133      6.920      0.991      0.992
 O2   C3 #12     C5     6    1    1    0     114.589    108.133      6.456      0.866      0.992
 O2   C3 #12     H2     6    1    5    0     105.929    108.577     -2.648      0.122      0.781
 C2   C3 #12     C5     1    1    1    0     104.810    109.608     -4.798      0.444      0.851
 C2   C3 #12     H2     1    1    5    0     107.992    110.549     -2.557      0.093      0.636
 C5   C3 #12     H2     1    1    5    0     108.185    110.549     -2.364      0.079      0.636
 CL1  C4 #13     O1    12   22    6    0     117.014    118.409     -1.395      0.049      1.136
 CL1  C4 #13     C1    12   22   22    0     125.106    117.971      7.135      0.981      0.925
 CL1  C4 #13     H3    12   22    5    0     107.943    109.865     -1.922      0.051      0.620
 O1   C4 #13     C1     6   22   22    3      58.236     60.711     -2.475      0.028      0.205
 O1   C4 #13     H3     6   22    5    0     119.289    117.836      1.453      0.031      0.683
 C1   C4 #13     H3    22   22    5    0     121.254    117.875      3.379      0.142      0.583
 CL4  C5 #14     CL5   12    1   12    0     109.258    110.422     -1.164      0.033      1.096
 CL4  C5 #14     C3    12    1    1    0     113.393    108.679      4.714      0.498      1.056
 CL4  C5 #14     C6    12    1    2    0     109.567    109.410      0.157      0.001      1.070
 CL5  C5 #14     C3    12    1    1    0     106.443    108.679     -2.236      0.118      1.056
 CL5  C5 #14     C6    12    1    2    0     113.734    109.410      4.324      0.425      1.070
 C3   C5 #14     C6     1    1    2    0     104.441    109.445     -5.004      0.418      0.736
 C1   C6 #15     C5    22    2    1    0     106.382    119.114    -12.732      3.378      0.873
 C1   C6 #15     C7    22    2    2    0     129.182    126.820      2.362      0.097      0.809
 C5   C6 #15     C7     1    2    2    0     124.415    122.141      2.274      0.075      0.672
 CL6  C7 #16     CL7   12    2   12    0     112.450    119.105     -6.655      1.028      1.012
 CL6  C7 #16     C6    12    2    2    0     123.754    120.132      3.622      0.261      0.931
 CL7  C7 #16     C6    12    2    2    0     123.791    120.132      3.659      0.266      0.931

     TOTAL ANGLE STRAIN ENERGY =    16.7507


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #8      C4    22    6   22    5      63.950      5.270      0.006      0.022      0.300
 C4   O1 #8      C1    22    6   22    5      63.950      5.270     -0.001     -0.004      0.300
 C3   O2 #9      H1     1    6   21    0     108.466      1.963      0.016      0.020      0.256
 H1   O2 #9      C3    21    6    1    0     108.466      1.963      0.004      0.003      0.143
 O1   C1 #10     C2     6   22    1    0     116.410      2.865      0.006      0.012      0.300
 C2   C1 #10     O1     1   22    6    0     116.410      2.865      0.044      0.095      0.300
 O1   C1 #10     C4     6   22   22    5      57.814     -2.897      0.006     -0.012      0.300
 C4   C1 #10     O1    22   22    6    5      57.814     -2.897      0.021     -0.046      0.300
 O1   C1 #10     C6     6   22    2    0     119.641     -3.678      0.006     -0.015      0.300
 C6   C1 #10     O1     2   22    6    0     119.641     -3.678      0.068     -0.189      0.300
 C2   C1 #10     C4     1   22   22    0     120.677      2.431      0.044      0.053      0.199
 C4   C1 #10     C2    22   22    1    0     120.677      2.431      0.021      0.005      0.039
 C2   C1 #10     C6     1   22    2    0     109.059     -9.301      0.044     -0.307      0.300
 C6   C1 #10     C2     2   22    1    0     109.059     -9.301      0.068     -0.477      0.300
 C4   C1 #10     C6    22   22    2    0     124.460      6.200      0.021      0.098      0.300
 C6   C1 #10     C4     2   22   22    0     124.460      6.200      0.068      0.318      0.300
 CL2  C2 #11     CL3   12    1   12    0     108.517     -1.905      0.013     -0.031      0.508
 CL3  C2 #11     CL2   12    1   12    0     108.517     -1.905      0.019     -0.046      0.508
 CL2  C2 #11     C1    12    1   22    0     115.200      7.172      0.013      0.114      0.500
 C1   C2 #11     CL2   22    1   12    0     115.200      7.172      0.044      0.237      0.300
 CL2  C2 #11     C3    12    1    1    0     108.386     -0.293      0.013     -0.004      0.386
 C3   C2 #11     CL2    1    1   12    0     108.386     -0.293      0.033     -0.004      0.176
 CL3  C2 #11     C1    12    1   22    0     110.372      2.344      0.019      0.055      0.500
 C1   C2 #11     CL3   22    1   12    0     110.372      2.344      0.044      0.077      0.300
 CL3  C2 #11     C3    12    1    1    0     111.694      3.015      0.019      0.055      0.386
 C3   C2 #11     CL3    1    1   12    0     111.694      3.015      0.033      0.044      0.176
 C1   C2 #11     C3    22    1    1    0     102.603     -7.522      0.044     -0.249      0.300
 C3   C2 #11     C1     1    1   22    0     102.603     -7.522      0.033     -0.187      0.300
 O2   C3 #12     C2     6    1    1    0     115.053      6.920      0.016      0.114      0.417
 C2   C3 #12     O2     1    1    6    0     115.053      6.920      0.033      0.099      0.173
 O2   C3 #12     C5     6    1    1    0     114.589      6.456      0.016      0.106      0.417
 C5   C3 #12     O2     1    1    6    0     114.589      6.456      0.048      0.136      0.173
 O2   C3 #12     H2     6    1    5    0     105.929     -2.648      0.016     -0.045      0.436
 H2   C3 #12     O2     5    1    6    0     105.929     -2.648      0.008     -0.001      0.013
 C2   C3 #12     C5     1    1    1    0     104.810     -4.798      0.033     -0.082      0.206
 C5   C3 #12     C2     1    1    1    0     104.810     -4.798      0.048     -0.120      0.206
 C2   C3 #12     H2     1    1    5    0     107.992     -2.557      0.033     -0.048      0.227
 H2   C3 #12     C2     5    1    1    0     107.992     -2.557      0.008     -0.003      0.070
 C5   C3 #12     H2     1    1    5    0     108.185     -2.364      0.048     -0.065      0.227
 H2   C3 #12     C5     5    1    1    0     108.185     -2.364      0.008     -0.003      0.070
 CL1  C4 #13     O1    12   22    6    0     117.014     -1.395     -0.007      0.012      0.500
 O1   C4 #13     CL1    6   22   12    0     117.014     -1.395     -0.001      0.001      0.300
 CL1  C4 #13     C1    12   22   22    0     125.106      7.135     -0.007     -0.061      0.500
 C1   C4 #13     CL1   22   22   12    0     125.106      7.135      0.021      0.113      0.300
 CL1  C4 #13     H3    12   22    5    0     107.943     -1.922     -0.007      0.012      0.350
 H3   C4 #13     CL1    5   22   12    0     107.943     -1.922     -0.005      0.001      0.050
 O1   C4 #13     C1     6   22   22    5      58.236     -2.475     -0.001      0.002      0.300
 C1   C4 #13     O1    22   22    6    5      58.236     -2.475      0.021     -0.039      0.300
 O1   C4 #13     H3     6   22    5    0     119.289      1.453     -0.001     -0.001      0.300
 H3   C4 #13     O1     5   22    6    0     119.289      1.453     -0.005     -0.002      0.100
 C1   C4 #13     H3    22   22    5    0     121.254      3.379      0.021      0.019      0.108
 H3   C4 #13     C1     5   22   22    0     121.254      3.379     -0.005     -0.008      0.181
 CL4  C5 #14     CL5   12    1   12    0     109.258     -1.164      0.014     -0.021      0.508
 CL5  C5 #14     CL4   12    1   12    0     109.258     -1.164      0.023     -0.034      0.508
 CL4  C5 #14     C3    12    1    1    0     113.393      4.714      0.014      0.066      0.386
 C3   C5 #14     CL4    1    1   12    0     113.393      4.714      0.048      0.101      0.176
 CL4  C5 #14     C6    12    1    2    0     109.567      0.157      0.014      0.003      0.500
 C6   C5 #14     CL4    2    1   12    0     109.567      0.157      0.059      0.007      0.300
 CL5  C5 #14     C3    12    1    1    0     106.443     -2.236      0.023     -0.050      0.386
 C3   C5 #14     CL5    1    1   12    0     106.443     -2.236      0.048     -0.048      0.176
 CL5  C5 #14     C6    12    1    2    0     113.734      4.324      0.023      0.124      0.500
 C6   C5 #14     CL5    2    1   12    0     113.734      4.324      0.059      0.193      0.300
 C3   C5 #14     C6     1    1    2    0     104.441     -5.004      0.048     -0.083      0.136
 C6   C5 #14     C3     2    1    1    0     104.441     -5.004      0.059     -0.146      0.197
 C1   C6 #15     C5    22    2    1    0     106.382    -12.732      0.068     -0.653      0.300
 C5   C6 #15     C1     1    2   22    0     106.382    -12.732      0.059     -0.567      0.300
 C1   C6 #15     C7    22    2    2    0     129.182      2.362      0.068      0.121      0.300
 C7   C6 #15     C1     2    2   22    0     129.182      2.362      0.021      0.037      0.300
 C5   C6 #15     C7     1    2    2    0     124.415      2.274      0.059      0.069      0.203
 C7   C6 #15     C5     2    2    1    0     124.415      2.274      0.021      0.024      0.207
 CL6  C7 #16     CL7   12    2   12    0     112.450     -6.655      0.018     -0.149      0.500
 CL7  C7 #16     CL6   12    2   12    0     112.450     -6.655      0.013     -0.112      0.500
 CL6  C7 #16     C6    12    2    2    0     123.754      3.622      0.018      0.081      0.500
 C6   C7 #16     CL6    2    2   12    0     123.754      3.622      0.021      0.056      0.300
 CL7  C7 #16     C6    12    2    2    0     123.791      3.659      0.013      0.062      0.500
 C6   C7 #16     CL7    2    2   12    0     123.791      3.659      0.021      0.057      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0918


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C6   C5   C7 #16        22  2  1  2         1.255       0.001      0.020
 C1   C6   C7   C5 #14        22  2  2  1        -1.554       0.001      0.020
 C5   C6   C7   C1 #10         1  2  2 22         1.460       0.001      0.020
 CL6  C7   CL7  C6 #15        12  2 12  2        -0.674       0.000      0.020
 CL6  C7   C6   CL7 #7        12  2  2 12         0.749       0.000      0.020
 CL7  C7   C6   CL6 #6        12  2  2 12        -0.749       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0034


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #13     O1 #8      C1       12  22   6  22     0     116.331     0.215   0.000   0.000   0.217
 CL1  C4 #13     C1 #10     O1       12  22  22   6     0    -102.578     0.190   0.000   0.000   0.236
 CL1  C4 #13     C1 #10     C2       12  22  22   1     0       1.174     0.236   0.000   0.000   0.236
 CL1  C4 #13     C1 #10     C6       12  22  22   2     0     151.352     0.110   0.000   0.000   0.236
 CL2  C2 #11     C1 #10     O1       12   1  22   6     0       4.329     0.233   0.000   0.000   0.236
 CL2  C2 #11     C1 #10     C4       12   1  22  22     0     -62.285     0.001   0.000   0.000   0.236
 CL2  C2 #11     C1 #10     C6       12   1  22   2     0     143.425     0.158   0.000   0.000   0.236
 CL2  C2 #11     C3 #12     O2       12   1   1   6     0      75.507     0.047   0.000   0.000   0.300
 CL2  C2 #11     C3 #12     C5       12   1   1   1     0    -157.717     0.224  -0.678   0.417   0.624
 CL2  C2 #11     C3 #12     H2       12   1   1   5     0     -42.549     0.391   0.678  -0.602   0.398
 CL3  C2 #11     C1 #10     O1       12   1  22   6     0     127.638     0.227   0.000   0.000   0.236
 CL3  C2 #11     C1 #10     C4       12   1  22  22     0      61.024     0.000   0.000   0.000   0.236
 CL3  C2 #11     C1 #10     C6       12   1  22   2     0     -93.266     0.138   0.000   0.000   0.236
 CL3  C2 #11     C3 #12     O2       12   1   1   6     0     -43.992     0.050   0.000   0.000   0.300
 CL3  C2 #11     C3 #12     C5       12   1   1   1     0      82.784     0.226  -0.678   0.417   0.624
 CL3  C2 #11     C3 #12     H2       12   1   1   5     0    -162.048     0.041   0.678  -0.602   0.398
 CL4  C5 #14     C3 #12     O2       12   1   1   6     0      40.114     0.074   0.000   0.000   0.300
 CL4  C5 #14     C3 #12     C2       12   1   1   1     0     -86.947     0.321  -0.678   0.417   0.624
 CL4  C5 #14     C3 #12     H2       12   1   1   5     0     158.019     0.058   0.678  -0.602   0.398
 CL4  C5 #14     C6 #15     C1       12   1   2  22     0     105.691     0.000   0.000   0.000   0.000
 CL4  C5 #14     C6 #15     C7       12   1   2   2     0     -75.830    -0.105   0.000   0.000  -0.650
 CL5  C5 #14     C3 #12     O2       12   1   1   6     0     -80.042     0.075   0.000   0.000   0.300
 CL5  C5 #14     C3 #12     C2       12   1   1   1     0     152.896     0.314  -0.678   0.417   0.624
 CL5  C5 #14     C3 #12     H2       12   1   1   5     0      37.862     0.499   0.678  -0.602   0.398
 CL5  C5 #14     C6 #15     C1       12   1   2  22     0    -131.716     0.000   0.000   0.000   0.000
 CL5  C5 #14     C6 #15     C7       12   1   2   2     0      46.763    -0.075   0.000   0.000  -0.650
 CL6  C7 #16     C6 #15     C1       12   2   2  22     0    -173.043     0.176   0.000  12.000   0.000
 CL6  C7 #16     C6 #15     C5       12   2   2   1     0       8.841     0.283   0.000  12.000   0.000
 CL7  C7 #16     C6 #15     C1       12   2   2  22     0       6.056     0.134   0.000  12.000   0.000
 CL7  C7 #16     C6 #15     C5       12   2   2   1     0    -172.060     0.229   0.000  12.000   0.000
 O1   C1 #10     C2 #11     C3        6  22   1   1     0    -113.213     0.229   0.000   0.000   0.236
 O1   C1 #10     C4 #13     H3        6  22  22   5     0     107.296     0.211   0.000   0.000   0.236
 O1   C1 #10     C6 #15     C5        6  22   2   1     0     131.436     0.000   0.000   0.000   0.000
 O1   C1 #10     C6 #15     C7        6  22   2   2     0     -46.944     0.000   0.000   0.000   0.000
 O1   C4 #13     C1 #10     C2        6  22  22   1     0     103.752     0.196   0.000   0.000   0.236
 O1   C4 #13     C1 #10     C6        6  22  22   2     0    -106.070     0.206   0.000   0.000   0.236
 O2   C3 #12     C2 #11     C1        6   1   1  22     0    -162.212     0.060   0.000   0.000   0.300
 O2   C3 #12     C5 #14     C6        6   1   1   2     0     159.337     0.080   0.000   0.000   0.300
 C1   O1 #8      C4 #13     H3       22   6  22   5     0    -110.632     0.204   0.000   0.000   0.217
 C1   C2 #11     C3 #12     C5       22   1   1   1     5     -35.436     0.452   0.200  -0.800   1.500
 C1   C2 #11     C3 #12     H2       22   1   1   5     0      79.732     0.073   0.000   0.000   0.300
 C1   C6 #15     C5 #14     C3       22   2   1   1     5     -16.088     0.000   0.000   0.000   0.000
 C2   C1 #10     O1 #8      C4        1  22   6  22     0    -111.132     0.206   0.000   0.000   0.217
 C2   C1 #10     C4 #13     H3        1  22  22   5     0    -148.952     0.124   0.000   0.000   0.236
 C2   C1 #10     C6 #15     C5        1  22   2   1     5      -6.128     0.000   0.000   0.000   0.000
 C2   C1 #10     C6 #15     C7        1  22   2   2     0     175.491     0.000   0.000   0.000   0.000
 C2   C3 #12     O2 #9      H1        1   1   6  21     0     -50.521     0.175   0.000   0.270   0.237
 C2   C3 #12     C5 #14     C6        1   1   1   2     5      32.276     0.617   0.200  -0.800   1.500
 C3   C2 #11     C1 #10     C4        1   1  22  22     0    -179.828     0.000   0.000   0.000   0.236
 C3   C2 #11     C1 #10     C6        1   1  22   2     5      25.882     0.143   0.000   0.000   0.236
 C3   C5 #14     C6 #15     C7        1   1   2   2     0     162.390    -0.111  -0.494   0.274  -0.630
 C4   O1 #8      C1 #10     C6       22   6  22   2     0     114.274     0.212   0.000   0.000   0.217
 C4   C1 #10     C6 #15     C5       22  22   2   1     0    -159.223     0.000   0.000   0.000   0.000
 C4   C1 #10     C6 #15     C7       22  22   2   2     0      22.396     0.000   0.000   0.000   0.000
 C5   C3 #12     O2 #9      H1        1   1   6  21     0    -172.135     0.015   0.000   0.270   0.237
 C6   C1 #10     C4 #13     H3        2  22  22   5     0       1.226     0.236   0.000   0.000   0.236
 C6   C5 #14     C3 #12     H2        2   1   1   5     0     -82.758    -0.178   0.321  -0.411   0.144
 H1   O2 #9      C3 #12     H2       21   6   1   5     0      68.688     0.184   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     7.8031


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    39.071    17.598    57.095   -39.497    20.277     1.197

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL2 #2     CL1 #1      3.475    0.433    2.025   -1.592    6.210  4.089  0.276 
 CL3 #3     CL1 #1      3.387    0.835    2.714   -1.879    6.369  4.089  0.276 
 CL4 #4     CL2 #2      5.124   -0.111    0.014   -0.125    5.398  4.089  0.276 
 CL4 #4     CL3 #3      3.361    0.984    2.959   -1.974    8.187  4.089  0.276 
 CL5 #5     CL2 #2      5.197   -0.102    0.012   -0.114    5.322  4.089  0.276 
 CL5 #5     CL3 #3      5.063   -0.119    0.017   -0.135    5.462  4.089  0.276 
 CL6 #6     CL4 #4      3.533    0.239    1.670   -1.430    3.763  4.089  0.276 
 CL6 #6     CL5 #5      3.210    2.242    4.899   -2.657    4.136  4.089  0.276 
 CL7 #7     CL1 #1      4.829   -0.154    0.031   -0.185    2.166  4.089  0.276 
 CL7 #7     CL4 #4      5.024   -0.124    0.018   -0.142    2.657  4.089  0.276 
 CL7 #7     CL5 #5      4.855   -0.150    0.029   -0.179    2.749  4.089  0.276 
 O1 #8      CL2 #2      2.946    1.655    3.188   -1.533    7.135  3.866  0.132 
 O1 #8      CL3 #3      3.861   -0.132    0.134   -0.266    5.467  3.866  0.132 
 O1 #8      CL7 #7      3.265    0.249    1.040   -0.792    4.152  3.866  0.132 
 O2 #9      CL2 #2      3.288    0.203    0.960   -0.757   14.716  3.866  0.132 
 O2 #9      CL3 #3      3.041    1.038    2.289   -1.251   15.891  3.866  0.132 
 O2 #9      CL4 #4      3.052    0.979    2.201   -1.222   15.833  3.866  0.132 
 O2 #9      CL5 #5      3.312    0.159    0.879   -0.721   14.606  3.866  0.132 
 C1 #10     CL4 #4      3.587    0.003    0.593   -0.590   -1.847  4.038  0.136 
 C1 #10     CL5 #5      3.905   -0.131    0.209   -0.340   -1.699  4.038  0.136 
 C1 #10     CL6 #6      4.193   -0.129    0.084   -0.213   -0.764  4.038  0.136 
 C1 #10     CL7 #7      3.289    0.584    1.618   -1.034   -0.971  4.038  0.136 
 C1 #10     O2 #9       3.707   -0.066    0.092   -0.158   -4.192  3.799  0.067 
 C2 #11     CL1 #1      3.303    0.481    1.450   -0.969  -11.396  4.017  0.136 
 C2 #11     CL4 #4      3.424    0.193    0.961   -0.768  -14.032  4.017  0.136 
 C2 #11     CL5 #5      3.975   -0.136    0.155   -0.291  -12.113  4.017  0.136 
 C2 #11     CL7 #7      4.776   -0.073    0.014   -0.087   -6.502  4.017  0.136 
 C3 #12     CL1 #1      4.803   -0.071    0.013   -0.084   -4.355  4.017  0.136 
 C3 #12     CL6 #6      4.689   -0.080    0.018   -0.098   -2.747  4.017  0.136 
 C3 #12     O1 #8       3.422   -0.027    0.229   -0.256   -5.945  3.771  0.068 
 C4 #13     CL2 #2      3.425    0.227    1.024   -0.797   -5.722  4.038  0.136 
 C4 #13     CL3 #3      3.310    0.513    1.505   -0.992   -5.917  4.038  0.136 
 C4 #13     CL4 #4      4.759   -0.077    0.016   -0.093   -5.513  4.038  0.136 
 C4 #13     CL7 #7      3.198    0.959    2.197   -1.239   -3.940  4.038  0.136 
 C4 #13     C3 #12      3.855   -0.066    0.096   -0.162    4.916  3.961  0.068 
 C5 #14     CL2 #2      4.014   -0.136    0.137   -0.273  -12.763  4.017  0.136 
 C5 #14     CL3 #3      3.343    0.370    1.268   -0.898  -15.290  4.017  0.136 
 C5 #14     CL6 #6      3.202    0.860    2.045   -1.185   -7.701  4.017  0.136 
 C5 #14     CL7 #7      4.182   -0.128    0.081   -0.209   -5.918  4.017  0.136 
 C5 #14     O1 #8       3.645   -0.065    0.105   -0.170  -14.331  3.771  0.068 
 C5 #14     C4 #13      3.889   -0.067    0.086   -0.153   12.502  3.961  0.068 
 C6 #15     CL1 #1      4.261   -0.132    0.095   -0.227    2.340  4.142  0.136 
 C6 #15     CL2 #2      4.015   -0.132    0.203   -0.335    3.166  4.142  0.136 
 C6 #15     CL3 #3      3.485    0.285    1.124   -0.839    3.641  4.142  0.136 
 C6 #15     O2 #9       3.742   -0.056    0.119   -0.174    7.958  3.936  0.063 
 C7 #16     CL1 #1      4.967   -0.070    0.013   -0.083   -4.213  4.142  0.136 
 C7 #16     CL3 #3      4.672   -0.095    0.028   -0.124   -5.710  4.142  0.136 
 C7 #16     CL4 #4      3.406    0.484    1.457   -0.973   -5.852  4.142  0.136 
 C7 #16     CL5 #5      3.257    1.078    2.375   -1.297   -6.115  4.142  0.136 
 C7 #16     O1 #8       3.221    0.244    0.705   -0.461   -6.310  3.936  0.063 
 C7 #16     C2 #11      3.799   -0.049    0.161   -0.210   12.230  4.075  0.067 
 C7 #16     C3 #12      3.740   -0.038    0.195   -0.233    5.152  4.075  0.067 
 C7 #16     C4 #13      3.268    0.414    0.993   -0.578    5.786  4.095  0.067 
 H1 #17     CL2 #2      2.857   -0.029    0.014   -0.043  -13.252  2.681  0.032 
 H1 #17     C2 #11      2.627    0.189    0.466   -0.277   25.121  3.276  0.033 
 H1 #17     C5 #14      3.342   -0.032    0.026   -0.058   21.093  3.276  0.033 
 H2 #18     CL2 #2      2.707    1.168    1.979   -0.811    0.000  3.713  0.053 
 H2 #18     CL3 #3      3.695   -0.053    0.056   -0.108    0.000  3.713  0.053 
 H2 #18     CL4 #4      3.712   -0.053    0.053   -0.105    0.000  3.713  0.053 
 H2 #18     CL5 #5      2.649    1.506    2.438   -0.932    0.000  3.713  0.053 
 H2 #18     O1 #8       3.382   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H2 #18     C1 #10      2.768    0.347    0.667   -0.320    0.000  3.633  0.027 
 H2 #18     C6 #15      2.854    0.367    0.677   -0.310    0.000  3.793  0.025 
 H2 #18     C7 #16      4.019   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H2 #18     H1 #17      2.334    0.052    0.187   -0.136    0.000  2.792  0.021 
 H3 #19     CL3 #3      4.054   -0.042    0.017   -0.059   -2.346  3.713  0.053 
 H3 #19     CL7 #7      2.586    1.960    3.045   -1.085   -1.764  3.713  0.053 
 H3 #19     C2 #11      3.578   -0.028    0.030   -0.058    4.633  3.599  0.028 
 H3 #19     C6 #15      2.955    0.224    0.472   -0.248   -1.477  3.793  0.025 
 H3 #19     C7 #16      3.091    0.104    0.290   -0.186    2.961  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SICNUN

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    N1 #7        40    N2 #8        45
 O1 #9        32    O2 #10       32    N3 #11       45    O3 #12       32
 O4 #13       32    N4 #14       45    O5 #15       32    O6 #16       32
 C7 #17        1    C8 #18        3    O7 #19        6    O8 #20        7
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     N1 #7       NC=C   N2 #8       NO2 
 O1 #9       O2N    O2 #10      O2N    N3 #11      NO2    O3 #12      O2N 
 O4 #13      O2N    N4 #14      NO2    O5 #15      O2N    O6 #16      O2N 
 C7 #17      CR     C8 #18      COO    O7 #19      OC=O   O8 #20      O=CO
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2      0.133    C3 #3     -0.150    C4 #4      0.133
 C5 #5     -0.150    C6 #6     -0.150    N1 #7     -0.473    N2 #8      0.907
 O1 #9     -0.520    O2 #10    -0.520    N3 #11     0.907    O3 #12    -0.520
 O4 #13    -0.520    N4 #14     1.044    O5 #15    -0.520    O6 #16    -0.520
 C7 #17     0.430    C8 #18     0.659    O7 #19    -0.650    O8 #20    -0.570
 H1 #21     0.150    H2 #22     0.150    H3 #23     0.150    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    N2 #8      0.000
 O1 #9      0.000    O2 #10     0.000    N3 #11     0.000    O3 #12     0.000
 O4 #13     0.000    N4 #14     0.000    O5 #15     0.000    O6 #16     0.000
 C7 #17     0.000    C8 #18     0.000    O7 #19     0.000    O8 #20     0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     55.76478
 
 Bond Stretching          3.62512
 Angle Bending           15.35693
 Out-of-Plane Bending    -0.06530
 Stretch-Bend             2.10091
 Bond Torsion
     Rotatable Bonds     20.38347
     Ring Bonds           0.14774
     Total Torsion       20.53120
 Nonbonded
     vdW Repulsion       77.46779
     vdW Attraction     -39.29521
     Net vdW             38.17258
 Electrostatic          -23.95666
 
     RMS gradient =  9.83E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.414    1.374    0.040     0.604     5.573
 C1 #1      C6 #6         37   37     0      1.412    1.374    0.038     0.530     5.573
 C1 #1      N1 #7         37   40     0      1.406    1.398    0.008     0.027     6.168
 C2 #2      C3 #3         37   37     0      1.408    1.374    0.034     0.427     5.573
 C2 #2      N2 #8         37   45     0      1.460    1.431    0.029     0.271     4.705
 C3 #3      C4 #4         37   37     0      1.398    1.374    0.024     0.224     5.573
 C3 #3      H1 #21        37    5     0      1.090    1.084    0.006     0.014     5.306
 C4 #4      C5 #5         37   37     0      1.399    1.374    0.025     0.230     5.573
 C4 #4      N3 #11        37   45     0      1.469    1.431    0.038     0.461     4.705
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.254     5.573
 C5 #5      H2 #22        37    5     0      1.090    1.084    0.006     0.012     5.306
 C6 #6      H3 #23        37    5     0      1.092    1.084    0.008     0.023     5.306
 N1 #7      N4 #14        40   45     0      1.378    1.356    0.022     0.149     4.305
 N1 #7      C7 #17        40    1     0      1.464    1.446    0.018     0.105     4.922
 N2 #8      O1 #9         45   32     0      1.237    1.233    0.004     0.010     9.420
 N2 #8      O2 #10        45   32     0      1.238    1.233    0.005     0.019     9.420
 N3 #11     O3 #12        45   32     0      1.238    1.233    0.005     0.018     9.420
 N3 #11     O4 #13        45   32     0      1.238    1.233    0.005     0.017     9.420
 N4 #14     O5 #15        45   32     0      1.235    1.233    0.002     0.002     9.420
 N4 #14     O6 #16        45   32     0      1.233    1.233    0.000     0.000     9.420
 C7 #17     C8 #18         1    3     0      1.519    1.492    0.027     0.204     4.190
 C7 #17     H4 #24         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #17     H5 #25         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #18     O7 #19         3    6     0      1.349    1.355   -0.006     0.015     5.801
 C8 #18     O8 #20         3    7     0      1.221    1.222   -0.001     0.000    12.950
 O7 #19     H6 #26         6   24     0      0.982    0.981    0.001     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     3.6251


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     116.921    119.977     -3.056      0.140      0.669
 C2   C1 #1      N1    37   37   40    0     126.817    121.633      5.184      0.593      1.045
 C6   C1 #1      N1    37   37   40    0     116.262    121.633     -5.371      0.686      1.045
 C1   C2 #2      C3    37   37   37    0     121.962    119.977      1.985      0.057      0.669
 C1   C2 #2      N2    37   37   45    0     121.327    112.337      8.990      1.850      1.114
 C3   C2 #2      N2    37   37   45    0     116.662    112.337      4.325      0.443      1.114
 C2   C3 #3      C4    37   37   37    0     119.144    119.977     -0.833      0.010      0.669
 C2   C3 #3      H1    37   37    5    0     120.211    120.571     -0.360      0.002      0.563
 C4   C3 #3      H1    37   37    5    0     120.644    120.571      0.073      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     120.419    119.977      0.442      0.003      0.669
 C3   C4 #4      N3    37   37   45    0     119.848    112.337      7.511      1.305      1.114
 C5   C4 #4      N3    37   37   45    0     119.729    112.337      7.392      1.266      1.114
 C4   C5 #5      C6    37   37   37    0     119.682    119.977     -0.295      0.001      0.669
 C4   C5 #5      H2    37   37    5    0     121.341    120.571      0.770      0.007      0.563
 C6   C5 #5      H2    37   37    5    0     118.975    120.571     -1.596      0.032      0.563
 C1   C6 #6      C5    37   37   37    0     121.855    119.977      1.878      0.051      0.669
 C1   C6 #6      H3    37   37    5    0     119.610    120.571     -0.961      0.011      0.563
 C5   C6 #6      H3    37   37    5    0     118.512    120.571     -2.059      0.053      0.563
 C1   N1 #7      N4    37   40   45    0     117.675    106.579     11.096      3.426      1.376
 C1   N1 #7      C7    37   40    1    0     118.238    107.349     10.889      2.006      0.835
 N4   N1 #7      C7    45   40    1    0     117.980    112.226      5.754      0.852      1.223
 C2   N2 #8      O1    37   45   32    0     117.462    117.857     -0.395      0.004      1.298
 C2   N2 #8      O2    37   45   32    0     117.138    117.857     -0.719      0.015      1.298
 O1   N2 #8      O2    32   45   32    0     125.357    128.036     -2.679      0.235      1.467
 C4   N3 #11     O3    37   45   32    0     117.635    117.857     -0.222      0.001      1.298
 C4   N3 #11     O4    37   45   32    0     117.490    117.857     -0.367      0.004      1.298
 O3   N3 #11     O4    32   45   32    0     124.873    128.036     -3.163      0.329      1.467
 N1   N4 #14     O5    40   45   32    0     117.279    116.432      0.847      0.023      1.497
 N1   N4 #14     O6    40   45   32    0     116.480    116.432      0.048      0.000      1.497
 O5   N4 #14     O6    32   45   32    0     126.235    128.036     -1.801      0.106      1.467
 N1   C7 #17     C8    40    1    3    0     110.002    106.941      3.061      0.236      1.174
 N1   C7 #17     H4    40    1    5    0     111.247    109.870      1.377      0.030      0.719
 N1   C7 #17     H5    40    1    5    0     111.551    109.870      1.681      0.044      0.719
 C8   C7 #17     H4     3    1    5    0     106.699    108.385     -1.686      0.041      0.650
 C8   C7 #17     H5     3    1    5    0     109.457    108.385      1.072      0.016      0.650
 H4   C7 #17     H5     5    1    5    0     107.735    108.836     -1.101      0.014      0.516
 C7   C8 #18     O7     1    3    6    0     112.670    109.716      2.954      0.195      1.043
 C7   C8 #18     O8     1    3    7    0     126.864    124.410      2.454      0.122      0.938
 O7   C8 #18     O8     6    3    7    0     120.394    124.425     -4.031      0.423      1.155
 C8   O7 #19     H6     3    6   24    0     104.604    111.948     -7.344      0.725      0.583

     TOTAL ANGLE STRAIN ENERGY =    15.3569


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     116.921     -3.056      0.040      0.127     -0.411
 C6   C1 #1      C2    37   37   37    0     116.921     -3.056      0.038      0.119     -0.411
 C2   C1 #1      N1    37   37   40    0     126.817      5.184      0.040      0.226      0.429
 N1   C1 #1      C2    40   37   37    0     126.817      5.184      0.008      0.092      0.901
 C6   C1 #1      N1    37   37   40    0     116.262     -5.371      0.038     -0.218      0.429
 N1   C1 #1      C6    40   37   37    0     116.262     -5.371      0.008     -0.096      0.901
 C1   C2 #2      C3    37   37   37    0     121.962      1.985      0.040     -0.083     -0.411
 C3   C2 #2      C1    37   37   37    0     121.962      1.985      0.034     -0.069     -0.411
 C1   C2 #2      N2    37   37   45    0     121.327      8.990      0.040      0.274      0.300
 N2   C2 #2      C1    45   37   37    0     121.327      8.990      0.029      0.197      0.300
 C3   C2 #2      N2    37   37   45    0     116.662      4.325      0.034      0.110      0.300
 N2   C2 #2      C3    45   37   37    0     116.662      4.325      0.029      0.095      0.300
 C2   C3 #3      C4    37   37   37    0     119.144     -0.833      0.034      0.029     -0.411
 C4   C3 #3      C2    37   37   37    0     119.144     -0.833      0.024      0.021     -0.411
 C2   C3 #3      H1    37   37    5    0     120.211     -0.360      0.034     -0.008      0.250
 H1   C3 #3      C2     5   37   37    0     120.211     -0.360      0.006     -0.002      0.279
 C4   C3 #3      H1    37   37    5    0     120.644      0.073      0.024      0.001      0.250
 H1   C3 #3      C4     5   37   37    0     120.644      0.073      0.006      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     120.419      0.442      0.024     -0.011     -0.411
 C5   C4 #4      C3    37   37   37    0     120.419      0.442      0.025     -0.011     -0.411
 C3   C4 #4      N3    37   37   45    0     119.848      7.511      0.024      0.137      0.300
 N3   C4 #4      C3    45   37   37    0     119.848      7.511      0.038      0.217      0.300
 C5   C4 #4      N3    37   37   45    0     119.729      7.392      0.025      0.137      0.300
 N3   C4 #4      C5    45   37   37    0     119.729      7.392      0.038      0.214      0.300
 C4   C5 #5      C6    37   37   37    0     119.682     -0.295      0.025      0.007     -0.411
 C6   C5 #5      C4    37   37   37    0     119.682     -0.295      0.026      0.008     -0.411
 C4   C5 #5      H2    37   37    5    0     121.341      0.770      0.025      0.012      0.250
 H2   C5 #5      C4     5   37   37    0     121.341      0.770      0.006      0.003      0.279
 C6   C5 #5      H2    37   37    5    0     118.975     -1.596      0.026     -0.026      0.250
 H2   C5 #5      C6     5   37   37    0     118.975     -1.596      0.006     -0.006      0.279
 C1   C6 #6      C5    37   37   37    0     121.855      1.878      0.038     -0.073     -0.411
 C5   C6 #6      C1    37   37   37    0     121.855      1.878      0.026     -0.050     -0.411
 C1   C6 #6      H3    37   37    5    0     119.610     -0.961      0.038     -0.023      0.250
 H3   C6 #6      C1     5   37   37    0     119.610     -0.961      0.008     -0.005      0.279
 C5   C6 #6      H3    37   37    5    0     118.512     -2.059      0.026     -0.033      0.250
 H3   C6 #6      C5     5   37   37    0     118.512     -2.059      0.008     -0.011      0.279
 C1   N1 #7      N4    37   40   45    0     117.675     11.096      0.008      0.066      0.300
 N4   N1 #7      C1    45   40   37    0     117.675     11.096      0.022      0.188      0.300
 C1   N1 #7      C7    37   40    1    0     118.238     10.889      0.008      0.127      0.590
 C7   N1 #7      C1     1   40   37    0     118.238     10.889      0.018      0.073      0.153
 N4   N1 #7      C7    45   40    1    0     117.980      5.754      0.022      0.097      0.300
 C7   N1 #7      N4     1   40   45    0     117.980      5.754      0.018      0.076      0.300
 C2   N2 #8      O1    37   45   32    0     117.462     -0.395      0.029     -0.009      0.300
 O1   N2 #8      C2    32   45   37    0     117.462     -0.395      0.004     -0.001      0.300
 C2   N2 #8      O2    37   45   32    0     117.138     -0.719      0.029     -0.016      0.300
 O2   N2 #8      C2    32   45   37    0     117.138     -0.719      0.005     -0.003      0.300
 O1   N2 #8      O2    32   45   32    0     125.357     -2.679      0.004     -0.008      0.300
 O2   N2 #8      O1    32   45   32    0     125.357     -2.679      0.005     -0.011      0.300
 C4   N3 #11     O3    37   45   32    0     117.635     -0.222      0.038     -0.006      0.300
 O3   N3 #11     C4    32   45   37    0     117.635     -0.222      0.005     -0.001      0.300
 C4   N3 #11     O4    37   45   32    0     117.490     -0.367      0.038     -0.011      0.300
 O4   N3 #11     C4    32   45   37    0     117.490     -0.367      0.005     -0.001      0.300
 O3   N3 #11     O4    32   45   32    0     124.873     -3.163      0.005     -0.012      0.300
 O4   N3 #11     O3    32   45   32    0     124.873     -3.163      0.005     -0.012      0.300
 N1   N4 #14     O5    40   45   32    0     117.279      0.847      0.022      0.014      0.300
 O5   N4 #14     N1    32   45   40    0     117.279      0.847      0.002      0.001      0.300
 N1   N4 #14     O6    40   45   32    0     116.480      0.048      0.022      0.001      0.300
 O6   N4 #14     N1    32   45   40    0     116.480      0.048      0.000      0.000      0.300
 O5   N4 #14     O6    32   45   32    0     126.235     -1.801      0.002     -0.002      0.300
 O6   N4 #14     O5    32   45   32    0     126.235     -1.801      0.000      0.000      0.300
 N1   C7 #17     C8    40    1    3    0     110.002      3.061      0.018      0.040      0.300
 C8   C7 #17     N1     3    1   40    0     110.002      3.061      0.027      0.062      0.300
 N1   C7 #17     H4    40    1    5    0     111.247      1.377      0.018      0.020      0.335
 H4   C7 #17     N1     5    1   40    0     111.247      1.377      0.004      0.000      0.023
 N1   C7 #17     H5    40    1    5    0     111.551      1.681      0.018      0.025      0.335
 H5   C7 #17     N1     5    1   40    0     111.551      1.681      0.003      0.000      0.023
 C8   C7 #17     H4     3    1    5    0     106.699     -1.686      0.027     -0.018      0.157
 H4   C7 #17     C8     5    1    3    0     106.699     -1.686      0.004     -0.002      0.115
 C8   C7 #17     H5     3    1    5    0     109.457      1.072      0.027      0.011      0.157
 H5   C7 #17     C8     5    1    3    0     109.457      1.072      0.003      0.001      0.115
 H4   C7 #17     H5     5    1    5    0     107.735     -1.101      0.004     -0.001      0.115
 H5   C7 #17     H4     5    1    5    0     107.735     -1.101      0.003     -0.001      0.115
 C7   C8 #18     O7     1    3    6    0     112.670      2.954      0.027      0.067      0.338
 O7   C8 #18     C7     6    3    1    0     112.670      2.954     -0.006     -0.032      0.732
 C7   C8 #18     O8     1    3    7    0     126.864      2.454      0.027      0.025      0.154
 O8   C8 #18     C7     7    3    1    0     126.864      2.454     -0.001     -0.004      0.856
 O7   C8 #18     O8     6    3    7    0     120.394     -4.031     -0.006      0.030      0.494
 O8   C8 #18     O7     7    3    6    0     120.394     -4.031     -0.001      0.004      0.578
 C8   O7 #19     H6     3    6   24    0     104.604     -7.344     -0.006      0.024      0.215
 H6   O7 #19     C8    24    6    3    0     104.604     -7.344      0.001     -0.001      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.1009


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N1 #7         37 37 37 40        -0.204       0.000      0.046
 C2   C1   N1   C6 #6         37 37 40 37         0.227       0.000      0.046
 C6   C1   N1   C2 #2         37 37 40 37        -0.203       0.000      0.046
 C1   C2   C3   N2 #8         37 37 37 45        -2.260       0.004      0.035
 C1   C2   N2   C3 #3         37 37 45 37         2.245       0.004      0.035
 C3   C2   N2   C1 #1         37 37 45 37        -2.146       0.004      0.035
 C2   C3   C4   H1 #21        37 37 37  5        -0.360       0.000      0.015
 C2   C3   H1   C4 #4         37 37  5 37         0.364       0.000      0.015
 C4   C3   H1   C2 #2         37 37  5 37        -0.366       0.000      0.015
 C3   C4   C5   N3 #11        37 37 37 45        -0.648       0.000      0.035
 C3   C4   N3   C5 #5         37 37 45 37         0.644       0.000      0.035
 C5   C4   N3   C3 #3         37 37 45 37        -0.643       0.000      0.035
 C4   C5   C6   H2 #22        37 37 37  5         0.464       0.000      0.015
 C4   C5   H2   C6 #6         37 37  5 37        -0.472       0.000      0.015
 C6   C5   H2   C4 #4         37 37  5 37         0.461       0.000      0.015
 C1   C6   C5   H3 #23        37 37 37  5        -1.509       0.001      0.015
 C1   C6   H3   C5 #5         37 37  5 37         1.474       0.001      0.015
 C5   C6   H3   C1 #1         37 37  5 37        -1.459       0.001      0.015
 C1   N1   N4   C7 #17        37 40 45  1       -24.427      -0.065     -0.005
 C1   N1   C7   N4 #14        37 40  1 45        24.564      -0.066     -0.005
 N4   N1   C7   C1 #1         45 40  1 37       -24.501      -0.066     -0.005
 C2   N2   O1   O2 #10        37 45 32 32        -1.991       0.013      0.150
 C2   N2   O2   O1 #9         37 45 32 32         1.985       0.013      0.150
 O1   N2   O2   C2 #2         32 45 32 37        -2.166       0.015      0.150
 C4   N3   O3   O4 #13        37 45 32 32        -0.500       0.001      0.150
 C4   N3   O4   O3 #12        37 45 32 32         0.499       0.001      0.150
 O3   N3   O4   C4 #4         32 45 32 37        -0.540       0.001      0.150
 N1   N4   O5   O6 #16        40 45 32 32         0.752       0.002      0.150
 N1   N4   O6   O5 #15        40 45 32 32        -0.747       0.002      0.150
 O5   N4   O6   N1 #7         32 45 32 40         0.829       0.002      0.150
 C7   C8   O7   O8 #20         1  3  6  7        -2.501       0.019      0.141
 C7   C8   O8   O7 #19         1  3  7  6         2.884       0.026      0.141
 O7   C8   O8   C7 #17         6  3  7  1        -2.675       0.022      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0653


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.633     0.001   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H1       37  37  37   5     0    -179.784     0.000   0.000   7.000   0.000
 C1   C2 #2      N2 #8      O1       37  37  45  32     0     142.104     0.679   0.000   1.800   0.000
 C1   C2 #2      N2 #8      O2       37  37  45  32     0     -40.133     0.748   0.000   1.800   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.380     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H2       37  37  37   5     0     179.090     0.002   0.000   7.000   0.000
 C1   N1 #7      N4 #14     O5       37  40  45  32     0     -15.415     0.254   0.000   3.600   0.000
 C1   N1 #7      N4 #14     O6       37  40  45  32     0     165.426     0.228   0.000   3.600   0.000
 C1   N1 #7      C7 #17     C8       37  40   1   3     0     127.800     0.240   0.000   0.000   0.250
 C1   N1 #7      C7 #17     H4       37  40   1   5     0       9.790     0.308   0.000   0.000   0.329
 C1   N1 #7      C7 #17     H5       37  40   1   5     0    -110.539     0.309   0.000   0.000   0.329
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       1.358     0.004   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H3       37  37  37   5     0     179.622     0.000   0.000   7.000   0.000
 C2   C1 #1      N1 #7      N4       37  37  40  45     0     -61.083     3.065   0.000   4.000   0.000
 C2   C1 #1      N1 #7      C7       37  37  40   1     0      90.921     4.529   0.000   4.336   0.370
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.414     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N3       37  37  37  45     0     179.667     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -1.487     0.005   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N1       37  37  37  40     0     178.259     0.006   0.000   7.000   0.000
 C3   C2 #2      N2 #8      O1       37  37  45  32     0     -40.408     0.756   0.000   1.800   0.000
 C3   C2 #2      N2 #8      O2       37  37  45  32     0     137.355     0.826   0.000   1.800   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.540     0.001   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H2       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C3   C4 #4      N3 #11     O3       37  37  45  32     0     176.358     0.007   0.000   1.800   0.000
 C3   C4 #4      N3 #11     O4       37  37  45  32     0      -4.206     0.010   0.000   1.800   0.000
 C4   C3 #3      C2 #2      N2       37  37  37  45     0    -176.837     0.021   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H3       37  37  37   5     0    -178.663     0.004   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H1       37  37  37   5     0    -179.167     0.001   0.000   7.000   0.000
 C5   C4 #4      N3 #11     O3       37  37  45  32     0      -4.384     0.011   0.000   1.800   0.000
 C5   C4 #4      N3 #11     O4       37  37  45  32     0     175.053     0.013   0.000   1.800   0.000
 C5   C6 #6      C1 #1      N1       37  37  37  40     0    -178.415     0.005   0.000   7.000   0.000
 C6   C1 #1      C2 #2      N2       37  37  37  45     0     175.867     0.036   0.000   7.000   0.000
 C6   C1 #1      N1 #7      N4       37  37  40  45     0     118.663     3.080   0.000   4.000   0.000
 C6   C1 #1      N1 #7      C7       37  37  40   1     0     -89.332     4.514   0.000   4.336   0.370
 C6   C5 #5      C4 #4      N3       37  37  37  45     0    -179.794     0.000   0.000   7.000   0.000
 N1   C1 #1      C2 #2      N2       40  37  37  45     0      -4.387     0.041   0.000   7.000   0.000
 N1   C1 #1      C6 #6      H3       40  37  37   5     0      -0.151     0.000   0.000   7.000   0.000
 N1   C7 #17     C8 #18     O7       40   1   3   6     0     163.056     0.089   0.000   0.400   0.300
 N1   C7 #17     C8 #18     O8       40   1   3   7     0     -20.071     0.346   0.000   0.400   0.400
 N2   C2 #2      C3 #3      H1       45  37  37   5     0       2.745     0.016   0.000   7.000   0.000
 N3   C4 #4      C3 #3      H1       45  37  37   5     0       0.086     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      H2       45  37  37   5     0       0.749     0.001   0.000   7.000   0.000
 N4   N1 #7      C7 #17     C8       45  40   1   3     0     -80.281     0.064   0.000   0.000   0.250
 N4   N1 #7      C7 #17     H4       45  40   1   5     0     161.709     0.053   0.000   0.000   0.250
 N4   N1 #7      C7 #17     H5       45  40   1   5     0      41.380     0.055   0.000   0.000   0.250
 O5   N4 #14     N1 #7      C7       32  45  40   1     0    -167.492     0.169   0.000   3.600   0.000
 O6   N4 #14     N1 #7      C7       32  45  40   1     0      13.348     0.192   0.000   3.600   0.000
 C7   C8 #18     O7 #19     H6        1   3   6  24     0    -178.665     0.002  -1.166   5.078  -0.545
 O7   C8 #18     C7 #17     H4        6   3   1   5     0     -76.158    -0.533   0.000  -0.624   0.330
 O7   C8 #18     C7 #17     H5        6   3   1   5     0      40.155    -0.178   0.000  -0.624   0.330
 O8   C8 #18     C7 #17     H4        7   3   1   5     0     100.716    -0.854   0.659  -1.407   0.308
 O8   C8 #18     C7 #17     H5        7   3   1   5     0    -142.971    -0.234   0.659  -1.407   0.308
 O8   C8 #18     O7 #19     H6        7   3   6  24     0       4.235     1.636   1.662   6.152  -0.058
 H2   C5 #5      C6 #6      H3        5  37  37   5     0       0.807     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    20.5312


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    34.599    38.173    77.468   -39.295   -23.957    20.383

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.837    3.410    5.093   -1.682    1.147  4.193  0.068 
 C5 #5      C2 #2       2.792    3.999    5.863   -1.864   -1.748  4.193  0.068 
 C6 #6      C3 #3       2.800    3.894    5.725   -1.832    1.966  4.193  0.068 
 N1 #7      C3 #3       3.794   -0.053    0.157   -0.210    4.598  4.055  0.068 
 N1 #7      C4 #4       4.239   -0.063    0.038   -0.101   -4.872  4.055  0.068 
 N1 #7      C5 #5       3.700   -0.033    0.214   -0.247    4.714  4.055  0.068 
 N2 #8      C4 #4       3.729   -0.026    0.237   -0.263    7.950  4.115  0.069 
 N2 #8      C5 #5       4.249   -0.066    0.046   -0.112  -10.508  4.115  0.069 
 N2 #8      C6 #6       3.766   -0.037    0.210   -0.247   -8.879  4.115  0.069 
 N2 #8      N1 #7       3.020    0.899    1.732   -0.833  -34.813  3.962  0.072 
 O1 #9      C1 #1       3.522   -0.002    0.272   -0.274   -3.625  3.955  0.064 
 O1 #9      C3 #3       2.788    2.110    3.342   -1.232    6.846  3.955  0.064 
 O1 #9      C4 #4       4.160   -0.059    0.034   -0.092   -5.456  3.955  0.064 
 O1 #9      N1 #7       4.098   -0.059    0.024   -0.083   19.695  3.767  0.072 
 O2 #10     C1 #1       2.874    1.492    2.507   -1.015   -4.430  3.955  0.064 
 O2 #10     C3 #3       3.449    0.035    0.349   -0.314    5.552  3.955  0.064 
 O2 #10     C6 #6       4.219   -0.056    0.028   -0.084    6.068  3.955  0.064 
 O2 #10     N1 #7       2.904    0.767    1.545   -0.778   27.652  3.767  0.072 
 N3 #11     C1 #1       4.307   -0.064    0.038   -0.103    6.913  4.115  0.069 
 N3 #11     C2 #2       3.768   -0.037    0.209   -0.246    7.870  4.115  0.069 
 N3 #11     C6 #6       3.764   -0.036    0.212   -0.248   -8.885  4.115  0.069 
 O3 #12     C3 #3       3.582   -0.024    0.222   -0.245    5.348  3.955  0.064 
 O3 #12     C5 #5       2.741    2.532    3.904   -1.372    6.960  3.955  0.064 
 O3 #12     C6 #6       4.140   -0.060    0.036   -0.095    6.182  3.955  0.064 
 O4 #13     C2 #2       4.146   -0.059    0.035   -0.094   -5.473  3.955  0.064 
 O4 #13     C3 #3       2.740    2.540    3.914   -1.374    6.962  3.955  0.064 
 O4 #13     C5 #5       3.580   -0.023    0.224   -0.246    5.352  3.955  0.064 
 N4 #14     C2 #2       3.132    0.884    1.696   -0.812   10.868  4.115  0.069 
 N4 #14     C3 #3       4.438   -0.058    0.026   -0.084  -11.586  4.115  0.069 
 N4 #14     C5 #5       4.641   -0.048    0.014   -0.063  -11.085  4.115  0.069 
 N4 #14     C6 #6       3.422    0.192    0.651   -0.459  -11.234  4.115  0.069 
 N4 #14     N2 #8       3.238    0.395    0.992   -0.596   95.643  4.028  0.072 
 N4 #14     O1 #9       4.048   -0.064    0.037   -0.101  -43.987  3.850  0.070 
 N4 #14     O2 #10      3.169    0.243    0.739   -0.496  -56.004  3.850  0.070 
 O5 #15     C1 #1       2.620    3.983    5.808   -1.825   -4.850  3.955  0.064 
 O5 #15     C2 #2       3.057    0.660    1.343   -0.683   -7.391  3.955  0.064 
 O5 #15     C3 #3       4.163   -0.059    0.033   -0.092    6.149  3.955  0.064 
 O5 #15     C5 #5       4.535   -0.042    0.011   -0.052    5.650  3.955  0.064 
 O5 #15     C6 #6       3.552   -0.013    0.246   -0.260    7.192  3.955  0.064 
 O5 #15     N2 #8       3.215    0.176    0.628   -0.452  -47.973  3.850  0.070 
 O5 #15     O1 #9       3.708   -0.074    0.056   -0.130   23.892  3.620  0.076 
 O5 #15     O2 #10      3.559   -0.076    0.095   -0.171   24.882  3.620  0.076 
 O6 #16     C1 #1       3.477    0.019    0.317   -0.298   -3.671  3.955  0.064 
 O6 #16     C2 #2       4.210   -0.057    0.029   -0.085   -5.392  3.955  0.064 
 O6 #16     C6 #6       4.498   -0.043    0.012   -0.055    5.695  3.955  0.064 
 O6 #16     N2 #8       4.052   -0.064    0.036   -0.100  -38.177  3.850  0.070 
 O6 #16     O2 #10      3.661   -0.076    0.066   -0.142   24.197  3.620  0.076 
 C7 #17     C2 #2       3.416    0.152    0.571   -0.419    4.110  4.075  0.067 
 C7 #17     C3 #3       4.662   -0.043    0.011   -0.055   -4.547  4.075  0.067 
 C7 #17     C5 #5       4.540   -0.049    0.016   -0.065   -4.667  4.075  0.067 
 C7 #17     C6 #6       3.262    0.391    0.955   -0.564   -4.851  4.075  0.067 
 C7 #17     N2 #8       3.673   -0.044    0.194   -0.237   34.796  3.984  0.070 
 C7 #17     O2 #10      3.081    0.314    0.847   -0.534  -23.717  3.795  0.069 
 C7 #17     O5 #15      3.545   -0.053    0.163   -0.215  -15.494  3.795  0.069 
 C7 #17     O6 #16      2.636    2.647    4.096   -1.449  -20.734  3.795  0.069 
 C8 #18     C1 #1       3.571    0.037    0.363   -0.327    4.533  4.095  0.067 
 C8 #18     C6 #6       3.967   -0.065    0.100   -0.165   -8.171  4.095  0.067 
 C8 #18     N4 #14      3.138    0.587    1.269   -0.682   53.747  4.006  0.070 
 C8 #18     O5 #15      4.290   -0.049    0.015   -0.064  -26.217  3.823  0.068 
 C8 #18     O6 #16      2.992    0.580    1.249   -0.669  -37.408  3.823  0.068 
 O7 #19     N1 #7       3.628   -0.069    0.105   -0.174   20.822  3.742  0.071 
 O7 #19     N4 #14      4.221   -0.053    0.019   -0.072  -52.763  3.827  0.069 
 O7 #19     O6 #16      3.793   -0.069    0.037   -0.106   29.209  3.590  0.076 
 O8 #20     C1 #1       3.838   -0.060    0.079   -0.139   -4.869  3.916  0.061 
 O8 #20     C6 #6       3.903   -0.061    0.063   -0.124    7.182  3.916  0.061 
 O8 #20     N1 #7       2.810    0.980    1.836   -0.856   23.484  3.717  0.070 
 O8 #20     N4 #14      3.373    0.005    0.300   -0.294  -57.735  3.805  0.067 
 O8 #20     O6 #16      3.333   -0.059    0.173   -0.233   29.091  3.559  0.076 
 H1 #21     C1 #1       3.450   -0.011    0.080   -0.091    1.067  3.793  0.025 
 H1 #21     C5 #5       3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H1 #21     C6 #6       3.890   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H1 #21     N2 #8       2.637    0.725    1.192   -0.467   12.610  3.667  0.028 
 H1 #21     O1 #9       2.549    0.474    0.892   -0.418   -9.964  3.368  0.034 
 H1 #21     N3 #11      2.706    0.531    0.928   -0.396   12.294  3.667  0.028 
 H1 #21     O4 #13      2.446    0.803    1.348   -0.546  -10.378  3.368  0.034 
 H2 #22     C1 #1       3.432   -0.009    0.086   -0.094    1.073  3.793  0.025 
 H2 #22     C2 #2       3.881   -0.024    0.018   -0.042    1.685  3.793  0.025 
 H2 #22     C3 #3       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2 #22     N3 #11      2.716    0.508    0.895   -0.387   12.250  3.667  0.028 
 H2 #22     O3 #12      2.458    0.754    1.282   -0.528  -10.326  3.368  0.034 
 H3 #23     C2 #2       3.406   -0.005    0.094   -0.099    1.438  3.793  0.025 
 H3 #23     C3 #3       3.891   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H3 #23     C4 #4       3.400   -0.004    0.096   -0.100    1.440  3.793  0.025 
 H3 #23     N1 #7       2.592    0.678    1.144   -0.465   -6.690  3.563  0.030 
 H3 #23     N4 #14      3.601   -0.027    0.035   -0.062   14.242  3.667  0.028 
 H3 #23     C7 #17      3.281   -0.013    0.089   -0.103    6.431  3.599  0.028 
 H3 #23     C8 #18      3.547   -0.027    0.037   -0.064    9.126  3.633  0.027 
 H3 #23     O8 #20      3.203   -0.036    0.049   -0.084   -8.727  3.280  0.036 
 H3 #23     H2 #22      2.449    0.072    0.223   -0.151    2.242  2.970  0.022 
 H4 #24     C1 #1       2.543    1.356    2.003   -0.647    0.000  3.793  0.025 
 H4 #24     C2 #2       3.363    0.002    0.110   -0.108    0.000  3.793  0.025 
 H4 #24     C6 #6       3.115    0.089    0.266   -0.177    0.000  3.793  0.025 
 H4 #24     N2 #8       3.773   -0.027    0.019   -0.046    0.000  3.667  0.028 
 H4 #24     O2 #10      3.217   -0.031    0.062   -0.093    0.000  3.368  0.034 
 H4 #24     N4 #14      3.344   -0.013    0.088   -0.101    0.000  3.667  0.028 
 H4 #24     O7 #19      2.751    0.109    0.351   -0.242    0.000  3.325  0.035 
 H4 #24     O8 #20      3.005   -0.020    0.108   -0.128    0.000  3.280  0.036 
 H5 #25     C1 #1       3.141    0.075    0.242   -0.167    0.000  3.793  0.025 
 H5 #25     C2 #2       3.765   -0.025    0.027   -0.052    0.000  3.793  0.025 
 H5 #25     N2 #8       3.582   -0.027    0.037   -0.065    0.000  3.667  0.028 
 H5 #25     O2 #10      2.689    0.211    0.508   -0.297    0.000  3.368  0.034 
 H5 #25     N4 #14      2.641    0.713    1.176   -0.463    0.000  3.667  0.028 
 H5 #25     O6 #16      2.503    0.605    1.076   -0.471    0.000  3.368  0.034 
 H5 #25     O7 #19      2.536    0.438    0.847   -0.409    0.000  3.325  0.035 
 H5 #25     O8 #20      3.238   -0.036    0.043   -0.079    0.000  3.280  0.036 
 H6 #26     C7 #17      3.208   -0.033    0.043   -0.076   16.441  3.276  0.033 
 H6 #26     O8 #20      2.218   -0.008    0.064   -0.071  -31.295  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SICPEZ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    O1 #2         6    N1 #3         9    C1 #4        63
 C2 #5        64    C3 #6        64    C4 #7        63    C5 #8         3
 C6 #9         1    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14      37    C12 #15      37    H1 #16       29
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   O1 #2       OC=C   N1 #3       N=C    C1 #4       C5A 
 C2 #5       C5B    C3 #6       C5B    C4 #7       C5A    C5 #8       C=N 
 C6 #9       CR     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CB     C12 #15     CB     H1 #16      HOCC
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    O1 #2     -0.532    N1 #3     -0.629    C1 #4     -0.045
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.110    C5 #8      0.474
 C6 #9      0.061    C7 #10     0.179    C8 #11    -0.150    C9 #12    -0.150
 C10 #13   -0.150    C11 #14   -0.150    C12 #15    0.083    H1 #16     0.450
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.150    H9 #24     0.150
 H10 #25    0.150    H11 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     38.87320
 
 Bond Stretching          2.26053
 Angle Bending            5.75404
 Out-of-Plane Bending     0.02945
 Stretch-Bend             0.16260
 Bond Torsion
     Rotatable Bonds      6.38728
     Ring Bonds           0.08101
     Total Torsion        6.46830
 Nonbonded
     vdW Repulsion       49.76777
     vdW Attraction     -25.80948
     Net vdW             23.95828
 Electrostatic            0.24000
 
     RMS gradient =  2.54E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #4         44   63     0      1.720    1.717    0.003     0.002     3.589
 S1 #1      C4 #7         44   63     0      1.707    1.717   -0.010     0.025     3.589
 O1 #2      C12 #15        6   37     0      1.369    1.376   -0.007     0.019     5.614
 O1 #2      H1 #16         6   29     0      0.979    0.973    0.006     0.023     7.839
 N1 #3      C5 #8          9    3     0      1.304    1.290    0.014     0.131    10.077
 N1 #3      C7 #10         9   37     1      1.404    1.393    0.011     0.046     5.529
 C1 #4      C2 #5         63   64     0      1.385    1.377    0.008     0.033     7.118
 C1 #4      C5 #8         63    3     1      1.463    1.423    0.040     0.580     5.468
 C2 #5      C3 #6         64   64     0      1.426    1.418    0.008     0.021     4.313
 C2 #5      H2 #17        64    5     0      1.083    1.080    0.003     0.004     5.506
 C3 #6      C4 #7         64   63     0      1.375    1.377   -0.002     0.002     7.118
 C3 #6      H3 #18        64    5     0      1.083    1.080    0.003     0.004     5.506
 C4 #7      H4 #19        63    5     0      1.082    1.080    0.002     0.001     5.531
 C5 #8      C6 #9          3    1     0      1.520    1.492    0.028     0.226     4.190
 C6 #9      H5 #20         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #9      H6 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #9      H7 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #10     C8 #11        37   37     0      1.396    1.374    0.022     0.183     5.573
 C7 #10     C12 #15       37   37     0      1.400    1.374    0.026     0.266     5.573
 C8 #11     C9 #12        37   37     0      1.398    1.374    0.024     0.221     5.573
 C8 #11     H8 #23        37    5     0      1.086    1.084    0.002     0.001     5.306
 C9 #12     C10 #13       37   37     0      1.398    1.374    0.024     0.216     5.573
 C9 #12     H9 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #13    C11 #14       37   37     0      1.395    1.374    0.021     0.165     5.573
 C10 #13    H10 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #14    C12 #15       37   37     0      1.389    1.374    0.015     0.083     5.573
 C11 #14    H11 #26       37    5     0      1.086    1.084    0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     2.2605


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.606     88.495      4.111      0.706      1.962
 C12  O1 #2      H1    37    6   29    0     104.141    105.409     -1.268      0.026      0.726
 C5   N1 #3      C7     3    9   37    1     120.469    111.663      8.806      1.890      1.185
 S1   C1 #4      C2    44   63   64    0     110.610    108.480      2.130      0.084      0.853
 S1   C1 #4      C5    44   63    3    1     120.336    120.481     -0.145      0.000      0.935
 C2   C1 #4      C5    64   63    3    1     129.054    130.065     -1.011      0.017      0.766
 C1   C2 #5      C3    63   64   64    0     112.869    108.239      4.630      0.394      0.866
 C1   C2 #5      H2    63   64    5    0     123.941    126.170     -2.229      0.055      0.501
 C3   C2 #5      H2    64   64    5    0     123.188    127.405     -4.217      0.219      0.546
 C2   C3 #6      C4    64   64   63    0     111.922    108.239      3.683      0.251      0.866
 C2   C3 #6      H3    64   64    5    0     124.693    127.405     -2.712      0.090      0.546
 C4   C3 #6      H3    63   64    5    0     123.385    126.170     -2.785      0.087      0.501
 S1   C4 #7      C3    44   63   64    0     111.993    108.480      3.513      0.225      0.853
 S1   C4 #7      H4    44   63    5    0     120.141    126.141     -6.000      0.323      0.393
 C3   C4 #7      H4    64   63    5    0     127.866    131.721     -3.855      0.193      0.577
 N1   C5 #8      C1     9    3   63    1     118.937    120.054     -1.117      0.028      1.004
 N1   C5 #8      C6     9    3    1    0     123.978    119.788      4.190      0.365      0.978
 C1   C5 #8      C6    63    3    1    1     117.064    117.001      0.063      0.000      0.909
 C5   C6 #9      H5     3    1    5    0     112.022    108.385      3.637      0.184      0.650
 C5   C6 #9      H6     3    1    5    0     109.010    108.385      0.625      0.006      0.650
 C5   C6 #9      H7     3    1    5    0     110.827    108.385      2.442      0.084      0.650
 H5   C6 #9      H6     5    1    5    0     109.097    108.836      0.261      0.001      0.516
 H5   C6 #9      H7     5    1    5    0     106.800    108.836     -2.036      0.048      0.516
 H6   C6 #9      H7     5    1    5    0     109.019    108.836      0.183      0.000      0.516
 N1   C7 #10     C8     9   37   37    1     121.715    121.003      0.712      0.011      0.974
 N1   C7 #10     C12    9   37   37    1     119.402    121.003     -1.601      0.055      0.974
 C8   C7 #10     C12   37   37   37    0     118.841    119.977     -1.136      0.019      0.669
 C7   C8 #11     C9    37   37   37    0     120.078    119.977      0.101      0.000      0.669
 C7   C8 #11     H8    37   37    5    0     119.943    120.571     -0.628      0.005      0.563
 C9   C8 #11     H8    37   37    5    0     119.979    120.571     -0.592      0.004      0.563
 C8   C9 #12     C10   37   37   37    0     120.203    119.977      0.226      0.001      0.669
 C8   C9 #12     H9    37   37    5    0     119.894    120.571     -0.677      0.006      0.563
 C10  C9 #12     H9    37   37    5    0     119.902    120.571     -0.669      0.006      0.563
 C9   C10 #13    C11   37   37   37    0     120.140    119.977      0.163      0.000      0.669
 C9   C10 #13    H10   37   37    5    0     120.018    120.571     -0.553      0.004      0.563
 C11  C10 #13    H10   37   37    5    0     119.837    120.571     -0.734      0.007      0.563
 C10  C11 #14    C12   37   37   37    0     119.129    119.977     -0.848      0.011      0.669
 C10  C11 #14    H11   37   37    5    0     120.708    120.571      0.137      0.000      0.563
 C12  C11 #14    H11   37   37    5    0     120.158    120.571     -0.413      0.002      0.563
 O1   C12 #15    C7     6   37   37    0     119.506    116.495      3.011      0.188      0.968
 O1   C12 #15    C11    6   37   37    0     118.928    116.495      2.433      0.124      0.968
 C7   C12 #15    C11   37   37   37    0     121.564    119.977      1.587      0.037      0.669

     TOTAL ANGLE STRAIN ENERGY =     5.7540


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.606      4.111      0.003      0.018      0.591
 C4   S1 #1      C1    63   44   63    0      92.606      4.111     -0.010     -0.060      0.591
 C12  O1 #2      H1    37    6   29    0     104.141     -1.268     -0.007      0.005      0.241
 H1   O1 #2      C12   29    6   37    0     104.141     -1.268      0.006     -0.003      0.130
 C5   N1 #3      C7     3    9   37    2     120.469      8.806      0.014      0.090      0.300
 C7   N1 #3      C5    37    9    3    2     120.469      8.806      0.011      0.072      0.300
 S1   C1 #4      C2    44   63   64    0     110.610      2.130      0.003      0.009      0.581
 C2   C1 #4      S1    64   63   44    0     110.610      2.130      0.008      0.018      0.426
 S1   C1 #4      C5    44   63    3    1     120.336     -0.145      0.003     -0.001      0.500
 C5   C1 #4      S1     3   63   44    1     120.336     -0.145      0.040     -0.004      0.300
 C2   C1 #4      C5    64   63    3    1     129.054     -1.011      0.008     -0.006      0.300
 C5   C1 #4      C2     3   63   64    1     129.054     -1.011      0.040     -0.030      0.300
 C1   C2 #5      C3    63   64   64    0     112.869      4.630      0.008      0.019      0.206
 C3   C2 #5      C1    64   64   63    0     112.869      4.630      0.008      0.003      0.030
 C1   C2 #5      H2    63   64    5    0     123.941     -2.229      0.008     -0.016      0.345
 H2   C2 #5      C1     5   64   63    0     123.941     -2.229      0.003     -0.002      0.086
 C3   C2 #5      H2    64   64    5    0     123.188     -4.217      0.008     -0.032      0.369
 H2   C2 #5      C3     5   64   64    0     123.188     -4.217      0.003     -0.003      0.085
 C2   C3 #6      C4    64   64   63    0     111.922      3.683      0.008      0.002      0.030
 C4   C3 #6      C2    63   64   64    0     111.922      3.683     -0.002     -0.004      0.206
 C2   C3 #6      H3    64   64    5    0     124.693     -2.712      0.008     -0.021      0.369
 H3   C3 #6      C2     5   64   64    0     124.693     -2.712      0.003     -0.002      0.085
 C4   C3 #6      H3    63   64    5    0     123.385     -2.785     -0.002      0.005      0.345
 H3   C3 #6      C4     5   64   63    0     123.385     -2.785      0.003     -0.002      0.086
 S1   C4 #7      C3    44   63   64    0     111.993      3.513     -0.010     -0.050      0.581
 C3   C4 #7      S1    64   63   44    0     111.993      3.513     -0.002     -0.007      0.426
 S1   C4 #7      H4    44   63    5    0     120.141     -6.000     -0.010      0.066      0.446
 H4   C4 #7      S1     5   63   44    0     120.141     -6.000      0.002      0.000     -0.015
 C3   C4 #7      H4    64   63    5    0     127.866     -3.855     -0.002      0.007      0.370
 H4   C4 #7      C3     5   63   64    0     127.866     -3.855      0.002     -0.001      0.055
 N1   C5 #8      C1     9    3   63    2     118.937     -1.117      0.014     -0.011      0.300
 C1   C5 #8      N1    63    3    9    2     118.937     -1.117      0.040     -0.034      0.300
 N1   C5 #8      C6     9    3    1    0     123.978      4.190      0.014      0.043      0.300
 C6   C5 #8      N1     1    3    9    0     123.978      4.190      0.028      0.089      0.300
 C1   C5 #8      C6    63    3    1    2     117.064      0.063      0.040      0.002      0.300
 C6   C5 #8      C1     1    3   63    2     117.064      0.063      0.028      0.001      0.300
 C5   C6 #9      H5     3    1    5    0     112.022      3.637      0.028      0.040      0.157
 H5   C6 #9      C5     5    1    3    0     112.022      3.637     -0.001     -0.001      0.115
 C5   C6 #9      H6     3    1    5    0     109.010      0.625      0.028      0.007      0.157
 H6   C6 #9      C5     5    1    3    0     109.010      0.625      0.001      0.000      0.115
 C5   C6 #9      H7     3    1    5    0     110.827      2.442      0.028      0.027      0.157
 H7   C6 #9      C5     5    1    3    0     110.827      2.442      0.001      0.000      0.115
 H5   C6 #9      H6     5    1    5    0     109.097      0.261     -0.001      0.000      0.115
 H6   C6 #9      H5     5    1    5    0     109.097      0.261      0.001      0.000      0.115
 H5   C6 #9      H7     5    1    5    0     106.800     -2.036     -0.001      0.001      0.115
 H7   C6 #9      H5     5    1    5    0     106.800     -2.036      0.001      0.000      0.115
 H6   C6 #9      H7     5    1    5    0     109.019      0.183      0.001      0.000      0.115
 H7   C6 #9      H6     5    1    5    0     109.019      0.183      0.001      0.000      0.115
 N1   C7 #10     C8     9   37   37    1     121.715      0.712      0.011      0.006      0.300
 C8   C7 #10     N1    37   37    9    1     121.715      0.712      0.022      0.012      0.300
 N1   C7 #10     C12    9   37   37    1     119.402     -1.601      0.011     -0.013      0.300
 C12  C7 #10     N1    37   37    9    1     119.402     -1.601      0.026     -0.032      0.300
 C8   C7 #10     C12   37   37   37    0     118.841     -1.136      0.022      0.026     -0.411
 C12  C7 #10     C8    37   37   37    0     118.841     -1.136      0.026      0.031     -0.411
 C7   C8 #11     C9    37   37   37    0     120.078      0.101      0.022     -0.002     -0.411
 C9   C8 #11     C7    37   37   37    0     120.078      0.101      0.024     -0.003     -0.411
 C7   C8 #11     H8    37   37    5    0     119.943     -0.628      0.022     -0.009      0.250
 H8   C8 #11     C7     5   37   37    0     119.943     -0.628      0.002     -0.001      0.279
 C9   C8 #11     H8    37   37    5    0     119.979     -0.592      0.024     -0.009      0.250
 H8   C8 #11     C9     5   37   37    0     119.979     -0.592      0.002     -0.001      0.279
 C8   C9 #12     C10   37   37   37    0     120.203      0.226      0.024     -0.006     -0.411
 C10  C9 #12     C8    37   37   37    0     120.203      0.226      0.024     -0.006     -0.411
 C8   C9 #12     H9    37   37    5    0     119.894     -0.677      0.024     -0.010      0.250
 H9   C9 #12     C8     5   37   37    0     119.894     -0.677      0.003     -0.002      0.279
 C10  C9 #12     H9    37   37    5    0     119.902     -0.669      0.024     -0.010      0.250
 H9   C9 #12     C10    5   37   37    0     119.902     -0.669      0.003     -0.001      0.279
 C9   C10 #13    C11   37   37   37    0     120.140      0.163      0.024     -0.004     -0.411
 C11  C10 #13    C9    37   37   37    0     120.140      0.163      0.021     -0.003     -0.411
 C9   C10 #13    H10   37   37    5    0     120.018     -0.553      0.024     -0.008      0.250
 H10  C10 #13    C9     5   37   37    0     120.018     -0.553      0.003     -0.001      0.279
 C11  C10 #13    H10   37   37    5    0     119.837     -0.734      0.021     -0.010      0.250
 H10  C10 #13    C11    5   37   37    0     119.837     -0.734      0.003     -0.002      0.279
 C10  C11 #14    C12   37   37   37    0     119.129     -0.848      0.021      0.018     -0.411
 C12  C11 #14    C10   37   37   37    0     119.129     -0.848      0.015      0.013     -0.411
 C10  C11 #14    H11   37   37    5    0     120.708      0.137      0.021      0.002      0.250
 H11  C11 #14    C10    5   37   37    0     120.708      0.137      0.002      0.000      0.279
 C12  C11 #14    H11   37   37    5    0     120.158     -0.413      0.015     -0.004      0.250
 H11  C11 #14    C12    5   37   37    0     120.158     -0.413      0.002      0.000      0.279
 O1   C12 #15    C7     6   37   37    0     119.506      3.011     -0.007     -0.042      0.830
 C7   C12 #15    O1    37   37    6    0     119.506      3.011      0.026      0.068      0.339
 O1   C12 #15    C11    6   37   37    0     118.928      2.433     -0.007     -0.034      0.830
 C11  C12 #15    O1    37   37    6    0     118.928      2.433      0.015      0.030      0.339
 C7   C12 #15    C11   37   37   37    0     121.564      1.587      0.026     -0.043     -0.411
 C11  C12 #15    C7    37   37   37    0     121.564      1.587      0.015     -0.024     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1626


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C5 #8         44 63 64  3         0.000       0.000      0.050
 S1   C1   C5   C2 #5         44 63  3 64         0.000       0.000      0.050
 C2   C1   C5   S1 #1         64 63  3 44         0.000       0.000      0.050
 C1   C2   C3   H2 #17        63 64 64  5        -0.363       0.000      0.006
 C1   C2   H2   C3 #6         63 64  5 64         0.404       0.000      0.006
 C3   C2   H2   C1 #4         64 64  5 63        -0.400       0.000      0.006
 C2   C3   C4   H3 #18        64 64 63  5        -0.137       0.000      0.006
 C2   C3   H3   C4 #7         64 64  5 63         0.155       0.000      0.006
 C4   C3   H3   C2 #5         63 64  5 64        -0.152       0.000      0.006
 S1   C4   C3   H4 #19        44 63 64  5         0.141       0.000      0.014
 S1   C4   H4   C3 #6         44 63  5 64        -0.151       0.000      0.014
 C3   C4   H4   S1 #1         64 63  5 44         0.165       0.000      0.014
 N1   C5   C1   C6 #9          9  3 63  1        -1.436       0.006      0.130
 N1   C5   C6   C1 #4          9  3  1 63         1.515       0.007      0.130
 C1   C5   C6   N1 #3         63  3  1  9        -1.411       0.006      0.130
 N1   C7   C8   C12 #15        9 37 37 37        -2.091       0.003      0.035
 N1   C7   C12  C8 #11         9 37 37 37         2.041       0.003      0.035
 C8   C7   C12  N1 #3         37 37 37  9        -2.030       0.003      0.035
 C7   C8   C9   H8 #23        37 37 37  5         0.194       0.000      0.015
 C7   C8   H8   C9 #12        37 37  5 37        -0.193       0.000      0.015
 C9   C8   H8   C7 #10        37 37  5 37         0.194       0.000      0.015
 C8   C9   C10  H9 #24        37 37 37  5         0.386       0.000      0.015
 C8   C9   H9   C10 #13       37 37  5 37        -0.385       0.000      0.015
 C10  C9   H9   C8 #11        37 37  5 37         0.385       0.000      0.015
 C9   C10  C11  H10 #25       37 37 37  5         0.739       0.000      0.015
 C9   C10  H10  C11 #14       37 37  5 37        -0.738       0.000      0.015
 C11  C10  H10  C9 #12        37 37  5 37         0.737       0.000      0.015
 C10  C11  C12  H11 #26       37 37 37  5         0.677       0.000      0.015
 C10  C11  H11  C12 #15       37 37  5 37        -0.688       0.000      0.015
 C12  C11  H11  C10 #13       37 37  5 37         0.684       0.000      0.015
 O1   C12  C7   C11 #14        6 37 37 37        -0.341       0.000      0.048
 O1   C12  C11  C7 #10         6 37 37 37         0.339       0.000      0.048
 C7   C12  C11  O1 #2         37 37 37  6        -0.348       0.000      0.048

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0294


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      C2 #5      C3       44  63  64  64     0      -0.200     0.000   0.000   7.000   0.000
 S1   C1 #4      C2 #5      H2       44  63  64   5     0     179.362     0.001   0.000   7.000   0.000
 S1   C1 #4      C5 #8      N1       44  63   3   9     1     -13.507     0.136   0.000   2.500   0.000
 S1   C1 #4      C5 #8      C6       44  63   3   1     1     168.105     0.106   0.000   2.500   0.000
 S1   C4 #7      C3 #6      C2       44  63  64  64     0       0.074     0.000   0.000   7.000   0.000
 S1   C4 #7      C3 #6      H3       44  63  64   5     0    -179.762     0.000   0.000   7.000   0.000
 O1   C12 #15    C7 #10     N1        6  37  37   9     0      -0.597     0.001   0.000   7.000   0.000
 O1   C12 #15    C7 #10     C8        6  37  37  37     0     177.073     0.018   0.000   7.000   0.000
 O1   C12 #15    C11 #14    C10       6  37  37  37     0    -178.376     0.006   0.000   7.000   0.000
 O1   C12 #15    C11 #14    H11       6  37  37   5     0       0.842     0.002   0.000   7.000   0.000
 N1   C5 #8      C1 #4      C2        9   3  63  64     1     166.536     0.136   0.000   2.500   0.000
 N1   C5 #8      C6 #9      H5        9   3   1   5     0      28.496     0.253   0.000   0.400   0.300
 N1   C5 #8      C6 #9      H6        9   3   1   5     0     -92.343     0.568   0.000   0.400   0.300
 N1   C5 #8      C6 #9      H7        9   3   1   5     0     147.668     0.283   0.000   0.400   0.300
 N1   C7 #10     C8 #11     C9        9  37  37  37     0     179.837     0.000   0.000   7.000   0.000
 N1   C7 #10     C8 #11     H8        9  37  37   5     0       0.061     0.000   0.000   7.000   0.000
 N1   C7 #10     C12 #15    C11       9  37  37  37     0     179.804     0.000   0.000   7.000   0.000
 C1   S1 #1      C4 #7      C3       63  44  63  64     0      -0.161     0.000   0.000   7.000   0.000
 C1   S1 #1      C4 #7      H4       63  44  63   5     0    -179.998     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      C4       63  64  64  63     0       0.083     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H3       63  64  64   5     0     179.917     0.000   0.000   7.000   0.000
 C1   C5 #8      N1 #3      C7       63   3   9  37     0    -177.571     0.029   0.000  16.000   0.000
 C1   C5 #8      C6 #9      H5       63   3   1   5     2    -153.206     0.247   0.000   0.500   0.350
 C1   C5 #8      C6 #9      H6       63   3   1   5     2      85.956     0.636   0.000   0.500   0.350
 C1   C5 #8      C6 #9      H7       63   3   1   5     2     -34.033     0.295   0.000   0.500   0.350
 C2   C1 #4      S1 #1      C4       64  63  44  63     0       0.205     0.000   0.000   7.000   0.000
 C2   C1 #4      C5 #8      C6       64  63   3   1     1     -11.851     0.105   0.000   2.500   0.000
 C2   C3 #6      C4 #7      H4       64  64  63   5     0     179.896     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C5       64  64  63   3     0     179.760     0.000   0.000   7.000   0.000
 C4   S1 #1      C1 #4      C5       63  44  63   3     0    -179.759     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H2       63  64  64   5     0    -179.483     0.001   0.000   7.000   0.000
 C5   N1 #3      C7 #10     C8        3   9  37  37     1      79.152     1.736   0.000   1.800   0.000
 C5   N1 #3      C7 #10     C12       3   9  37  37     1    -103.248     1.705   0.000   1.800   0.000
 C5   C1 #4      C2 #5      H2        3  63  64   5     0      -0.678     0.001   0.000   7.000   0.000
 C6   C5 #8      N1 #3      C7        1   3   9  37     0       0.697     0.002   0.000  16.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0      -0.680     0.001   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H9       37  37  37   5     0     179.765     0.000   0.000   7.000   0.000
 C7   C12 #15    O1 #2      H1       37  37   6  29     0      -9.211     0.072   0.000   2.801   0.000
 C7   C12 #15    C11 #14    C10      37  37  37  37     0       1.227     0.003   0.000   7.000   0.000
 C7   C12 #15    C11 #14    H11      37  37  37   5     0    -179.556     0.000   0.000   7.000   0.000
 C8   C7 #10     C12 #15    C11      37  37  37  37     0      -2.527     0.014   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      37  37  37  37     0      -0.646     0.001   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H10      37  37  37   5     0    -179.792     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     C12      37  37  37  37     0       2.224     0.011   0.000   7.000   0.000
 C9   C10 #13    C11 #14    C12      37  37  37  37     0       0.378     0.000   0.000   7.000   0.000
 C9   C10 #13    C11 #14    H11      37  37  37   5     0    -178.834     0.003   0.000   7.000   0.000
 C10  C9 #12     C8 #11     H8       37  37  37   5     0     179.096     0.002   0.000   7.000   0.000
 C11  C10 #13    C9 #12     H9       37  37  37   5     0     178.909     0.003   0.000   7.000   0.000
 C11  C12 #15    O1 #2      H1       37  37   6  29     0     170.400     0.078   0.000   2.801   0.000
 C12  C7 #10     C8 #11     H8       37  37  37   5     0    -177.552     0.013   0.000   7.000   0.000
 C12  C11 #14    C10 #13    H10      37  37  37   5     0     179.526     0.000   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  64  64   5     0       0.351     0.000   0.000   7.000   0.000
 H3   C3 #6      C4 #7      H4        5  64  63   5     0       0.060     0.000   0.000   7.000   0.000
 H8   C8 #11     C9 #12     H9        5  37  37   5     0      -0.459     0.000   0.000   7.000   0.000
 H9   C9 #12     C10 #13    H10       5  37  37   5     0      -0.237     0.000   0.000   7.000   0.000
 H10  C10 #13    C11 #14    H11       5  37  37   5     0       0.314     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.4683


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    30.586    23.958    49.768   -25.809     0.240     6.387

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       4.830   -0.062    0.012   -0.074    2.899  4.057  0.117 
 N1 #3      S1 #1       2.998    2.926    4.916   -1.990    4.112  4.127  0.126 
 N1 #3      O1 #2       2.764    1.118    2.048   -0.930   29.642  3.682  0.073 
 C2 #5      N1 #3       3.694   -0.040    0.189   -0.229    6.276  4.015  0.066 
 C4 #7      N1 #3       4.501   -0.048    0.015   -0.063    5.048  4.015  0.066 
 C5 #8      O1 #2       3.526   -0.047    0.172   -0.219  -23.442  3.799  0.067 
 C5 #8      C3 #6       3.767   -0.040    0.191   -0.231   -4.639  4.095  0.067 
 C5 #8      C4 #7       3.904   -0.060    0.122   -0.183   -3.284  4.095  0.067 
 C6 #9      S1 #1       4.136   -0.128    0.147   -0.274   -0.290  4.180  0.128 
 C6 #9      O1 #2       4.075   -0.057    0.025   -0.082   -2.615  3.771  0.068 
 C6 #9      C2 #5       3.050    1.063    1.931   -0.868   -0.735  4.075  0.067 
 C6 #9      C3 #6       4.453   -0.053    0.021   -0.074   -0.675  4.075  0.067 
 C7 #10     S1 #1       4.391   -0.130    0.098   -0.228   -1.071  4.286  0.134 
 C7 #10     C1 #4       3.690    0.019    0.330   -0.312   -0.536  4.193  0.068 
 C7 #10     C6 #9       2.865    2.239    3.532   -1.293    0.933  4.075  0.067 
 C8 #11     O1 #2       3.658   -0.045    0.158   -0.202    5.366  3.936  0.063 
 C8 #11     C1 #4       4.486   -0.059    0.028   -0.087    0.494  4.193  0.068 
 C8 #11     C5 #8       3.163    0.695    1.409   -0.714   -5.512  4.095  0.067 
 C8 #11     C6 #9       3.339    0.253    0.739   -0.485   -0.897  4.075  0.067 
 C9 #12     O1 #2       4.141   -0.057    0.032   -0.090    6.328  3.936  0.063 
 C9 #12     N1 #3       3.717   -0.045    0.175   -0.220    6.238  4.015  0.066 
 C9 #12     C5 #8       4.439   -0.055    0.023   -0.079   -5.259  4.095  0.067 
 C9 #12     C6 #9       4.365   -0.057    0.027   -0.085   -0.688  4.075  0.067 
 C10 #13    O1 #2       3.646   -0.043    0.164   -0.207    5.383  3.936  0.063 
 C10 #13    N1 #3       4.204   -0.062    0.037   -0.098    7.365  4.015  0.066 
 C10 #13    C7 #10      2.801    3.878    5.705   -1.827   -2.346  4.193  0.068 
 C11 #14    N1 #3       3.704   -0.042    0.182   -0.224    6.259  4.015  0.066 
 C11 #14    C5 #8       4.546   -0.050    0.017   -0.067   -5.137  4.095  0.067 
 C11 #14    C6 #9       4.624   -0.045    0.013   -0.058   -0.650  4.075  0.067 
 C11 #14    C8 #11      2.801    3.870    5.695   -1.824    1.965  4.193  0.068 
 C12 #15    S1 #1       5.146   -0.068    0.012   -0.080   -0.422  4.286  0.134 
 C12 #15    C1 #4       4.600   -0.053    0.020   -0.074   -0.265  4.193  0.068 
 C12 #15    C5 #8       3.310    0.331    0.865   -0.533    2.899  4.095  0.067 
 C12 #15    C6 #9       3.670   -0.018    0.245   -0.263    0.449  4.075  0.067 
 C12 #15    C9 #12      2.773    4.277    6.225   -1.948   -1.092  4.193  0.068 
 H1 #16     N1 #3       2.169    0.031    0.135   -0.104  -42.364  2.561  0.018 
 H1 #16     C5 #8       2.911    0.006    0.154   -0.148   23.923  3.299  0.033 
 H1 #16     C7 #10      2.320    1.460    2.200   -0.740    8.463  3.403  0.031 
 H1 #16     C8 #11      3.703   -0.026    0.010   -0.036   -5.972  3.403  0.031 
 H1 #16     C11 #14     3.139   -0.020    0.086   -0.106   -5.271  3.403  0.031 
 H2 #17     S1 #1       3.609   -0.026    0.129   -0.155   -0.817  3.929  0.044 
 H2 #17     C4 #7       3.343    0.006    0.118   -0.112   -1.211  3.793  0.025 
 H2 #17     C5 #8       2.921    0.149    0.375   -0.226    5.960  3.633  0.027 
 H2 #17     C6 #9       2.837    0.213    0.476   -0.263    1.052  3.599  0.028 
 H3 #18     S1 #1       3.606   -0.025    0.131   -0.156   -0.817  3.929  0.044 
 H3 #18     C1 #4       3.370    0.001    0.107   -0.106   -0.492  3.793  0.025 
 H3 #18     H2 #17      2.636    0.001    0.095   -0.094    2.086  2.970  0.022 
 H4 #19     C1 #4       3.530   -0.018    0.061   -0.078   -0.470  3.793  0.025 
 H4 #19     C2 #5       3.369    0.001    0.107   -0.106   -1.639  3.793  0.025 
 H4 #19     H3 #18      2.635    0.001    0.095   -0.094    2.087  2.970  0.022 
 H5 #20     O1 #2       3.564   -0.030    0.014   -0.045    0.000  3.325  0.035 
 H5 #20     N1 #3       2.708    0.300    0.621   -0.322    0.000  3.489  0.031 
 H5 #20     C1 #4       3.437   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H5 #20     C7 #10      2.566    1.238    1.848   -0.610    0.000  3.793  0.025 
 H5 #20     C8 #11      3.042    0.140    0.346   -0.206    0.000  3.793  0.025 
 H5 #20     C9 #12      3.794   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H5 #20     C11 #14     3.805   -0.025    0.024   -0.048    0.000  3.793  0.025 
 H5 #20     C12 #15     3.053    0.131    0.332   -0.201    0.000  3.793  0.025 
 H6 #21     N1 #3       3.019    0.025    0.185   -0.160    0.000  3.489  0.031 
 H6 #21     C1 #4       3.007    0.171    0.393   -0.222    0.000  3.793  0.025 
 H6 #21     C2 #5       3.293    0.017    0.140   -0.123    0.000  3.793  0.025 
 H6 #21     C7 #10      3.278    0.021    0.148   -0.127    0.000  3.793  0.025 
 H6 #21     C8 #11      3.308    0.013    0.133   -0.120    0.000  3.793  0.025 
 H6 #21     H2 #17      2.891   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7 #22     S1 #1       4.309   -0.035    0.013   -0.049    0.000  3.929  0.044 
 H7 #22     N1 #3       3.322   -0.028    0.058   -0.086    0.000  3.489  0.031 
 H7 #22     C1 #4       2.676    0.796    1.263   -0.467    0.000  3.793  0.025 
 H7 #22     C2 #5       2.774    0.525    0.897   -0.372    0.000  3.793  0.025 
 H7 #22     C7 #10      3.841   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H7 #22     H2 #17      2.363    0.141    0.331   -0.190    0.000  2.970  0.022 
 H8 #23     N1 #3       2.688    0.335    0.673   -0.338   -8.583  3.489  0.031 
 H8 #23     C5 #8       3.188    0.010    0.138   -0.129    7.291  3.633  0.027 
 H8 #23     C6 #9       3.395   -0.024    0.059   -0.082    0.882  3.599  0.028 
 H8 #23     C10 #13     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H8 #23     C11 #14     3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H8 #23     C12 #15     3.395   -0.004    0.098   -0.101    0.895  3.793  0.025 
 H8 #23     H6 #21      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #24     C7 #10      3.405   -0.005    0.094   -0.099    1.936  3.793  0.025 
 H9 #24     C11 #14     3.404   -0.005    0.095   -0.100   -1.622  3.793  0.025 
 H9 #24     C12 #15     3.860   -0.024    0.020   -0.044    1.051  3.793  0.025 
 H9 #24     H8 #23      2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H10 #25    C7 #10      3.888   -0.024    0.018   -0.042    2.264  3.793  0.025 
 H10 #25    C8 #11      3.408   -0.005    0.093   -0.099   -1.620  3.793  0.025 
 H10 #25    C12 #15     3.387   -0.002    0.101   -0.103    0.897  3.793  0.025 
 H10 #25    H9 #24      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H11 #26    O1 #2       2.609    0.288    0.628   -0.340   -7.481  3.325  0.035 
 H11 #26    C7 #10      3.414   -0.006    0.091   -0.098    1.930  3.793  0.025 
 H11 #26    C8 #11      3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H11 #26    C9 #12      3.408   -0.005    0.093   -0.099   -1.620  3.793  0.025 
 H11 #26    H10 #25     2.490    0.049    0.185   -0.136    2.206  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SICSEC

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           4           3
  EXOCYCLIC MULT BOND           5           1
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        65    N2 #2        39    N3 #3        65    C1 #4        64
 C2 #5        64    N4 #6        38    C3 #7        37    C4 #8        37
 N5 #9        38    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5A    N2 #2       NPYL   N3 #3       N5A    C1 #4       C5B 
 C2 #5       C5B    N4 #6       NPYD   C3 #7       CB     C4 #8       CB  
 N5 #9       NPYD   C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.707    N2 #2      0.859    N3 #3     -0.707    C1 #4      0.545
 C2 #5      0.545    N4 #6     -0.566    C3 #7      0.160    C4 #8      0.160
 N5 #9     -0.566    C5 #10    -0.023    C6 #11    -0.150    C7 #12    -0.150
 C8 #13    -0.150    C9 #14    -0.150    C10 #15   -0.150    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.150
 H6 #21     0.150    H7 #22     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    N4 #6      0.000    C3 #7      0.000    C4 #8      0.000
 N5 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     73.44743
 
 Bond Stretching          3.82031
 Angle Bending            3.29839
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.13889
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       55.94859
     vdW Attraction     -24.19342
     Net vdW             31.75516
 Electrostatic           34.43469
 
     RMS gradient =  1.69E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         65   39     0      1.361    1.339    0.022     0.185     5.513
 N1 #1      C2 #5         65   64     0      1.331    1.335   -0.004     0.009     8.258
 N2 #2      N3 #3         39   65     0      1.361    1.339    0.022     0.185     5.513
 N2 #2      C5 #10        39   37     1      1.422    1.388    0.034     0.448     5.650
 N3 #3      C1 #4         65   64     0      1.331    1.335   -0.004     0.010     8.258
 C1 #4      C2 #5         64   64     0      1.444    1.418    0.026     0.198     4.313
 C1 #4      N4 #6         64   38     0      1.363    1.340    0.023     0.257     6.978
 C2 #5      N5 #9         64   38     0      1.363    1.340    0.023     0.257     6.978
 N4 #6      C3 #7         38   37     0      1.361    1.333    0.028     0.303     5.737
 C3 #7      C4 #8         37   37     0      1.401    1.374    0.027     0.283     5.573
 C3 #7      H1 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #8      N5 #9         37   38     0      1.361    1.333    0.028     0.303     5.737
 C4 #8      H2 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #10     C6 #11        37   37     0      1.403    1.374    0.029     0.317     5.573
 C5 #10     C10 #15       37   37     0      1.403    1.374    0.029     0.317     5.573
 C6 #11     C7 #12        37   37     0      1.396    1.374    0.022     0.194     5.573
 C6 #11     H3 #18        37    5     0      1.089    1.084    0.005     0.008     5.306
 C7 #12     C8 #13        37   37     0      1.395    1.374    0.021     0.164     5.573
 C7 #12     H4 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #13     C9 #14        37   37     0      1.395    1.374    0.021     0.164     5.573
 C8 #13     H5 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #14     C10 #15       37   37     0      1.396    1.374    0.022     0.193     5.573
 C9 #14     H6 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #15    H7 #22        37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     3.8203


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    39   65   64    0     101.894    101.550      0.344      0.005      1.738
 N1   N2 #2      N3    65   39   65    0     117.472    116.898      0.574      0.011      1.462
 N1   N2 #2      C5    65   39   37    1     121.266    121.090      0.176      0.001      1.080
 N3   N2 #2      C5    65   39   37    1     121.262    121.090      0.172      0.001      1.080
 N2   N3 #3      C1    39   65   64    0     101.895    101.550      0.345      0.005      1.738
 N3   C1 #4      C2    65   64   64    0     109.370    113.570     -4.200      0.365      0.916
 N3   C1 #4      N4    65   64   38    0     126.607    127.335     -0.728      0.012      0.989
 C2   C1 #4      N4    64   64   38    0     124.023    129.014     -4.991      0.485      0.858
 N1   C2 #5      C1    65   64   64    0     109.369    113.570     -4.201      0.365      0.916
 N1   C2 #5      N5    65   64   38    0     126.604    127.335     -0.731      0.012      0.989
 C1   C2 #5      N5    64   64   38    0     124.027    129.014     -4.987      0.484      0.858
 C1   N4 #6      C3    64   38   37    0     110.794    111.032     -0.238      0.002      1.207
 N4   C3 #7      C4    38   37   37    0     125.183    126.139     -0.956      0.012      0.596
 N4   C3 #7      H1    38   37    5    0     114.728    115.588     -0.860      0.011      0.693
 C4   C3 #7      H1    37   37    5    0     120.089    120.571     -0.482      0.003      0.563
 C3   C4 #8      N5    37   37   38    0     125.181    126.139     -0.958      0.012      0.596
 C3   C4 #8      H2    37   37    5    0     120.087    120.571     -0.484      0.003      0.563
 N5   C4 #8      H2    38   37    5    0     114.733    115.588     -0.855      0.011      0.693
 C2   N5 #9      C4    64   38   37    0     110.793    111.032     -0.239      0.002      1.207
 N2   C5 #10     C6    39   37   37    1     120.135    114.622      5.513      0.691      1.078
 N2   C5 #10     C10   39   37   37    1     120.139    114.622      5.517      0.692      1.078
 C6   C5 #10     C10   37   37   37    0     119.726    119.977     -0.251      0.001      0.669
 C5   C6 #11     C7    37   37   37    0     119.943    119.977     -0.034      0.000      0.669
 C5   C6 #11     H3    37   37    5    0     121.228    120.571      0.657      0.005      0.563
 C7   C6 #11     H3    37   37    5    0     118.829    120.571     -1.742      0.038      0.563
 C6   C7 #12     C8    37   37   37    0     120.132    119.977      0.155      0.000      0.669
 C6   C7 #12     H4    37   37    5    0     119.897    120.571     -0.674      0.006      0.563
 C8   C7 #12     H4    37   37    5    0     119.971    120.571     -0.600      0.004      0.563
 C7   C8 #13     C9    37   37   37    0     120.124    119.977      0.147      0.000      0.669
 C7   C8 #13     H5    37   37    5    0     119.937    120.571     -0.634      0.005      0.563
 C9   C8 #13     H5    37   37    5    0     119.939    120.571     -0.632      0.005      0.563
 C8   C9 #14     C10   37   37   37    0     120.135    119.977      0.158      0.000      0.669
 C8   C9 #14     H6    37   37    5    0     119.972    120.571     -0.599      0.004      0.563
 C10  C9 #14     H6    37   37    5    0     119.893    120.571     -0.678      0.006      0.563
 C5   C10 #15    C9    37   37   37    0     119.941    119.977     -0.036      0.000      0.669
 C5   C10 #15    H7    37   37    5    0     121.225    120.571      0.654      0.005      0.563
 C9   C10 #15    H7    37   37    5    0     118.835    120.571     -1.736      0.038      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.2984


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    39   65   64    0     101.894      0.344      0.022      0.010      0.528
 C2   N1 #1      N2    64   65   39    0     101.894      0.344     -0.004     -0.002      0.644
 N1   N2 #2      N3    65   39   65    0     117.472      0.574      0.022      0.022      0.706
 N3   N2 #2      N1    65   39   65    0     117.472      0.574      0.022      0.022      0.706
 N1   N2 #2      C5    65   39   37    1     121.266      0.176      0.022      0.003      0.300
 C5   N2 #2      N1    37   39   65    1     121.266      0.176      0.034      0.005      0.300
 N3   N2 #2      C5    65   39   37    1     121.262      0.172      0.022      0.003      0.300
 C5   N2 #2      N3    37   39   65    1     121.262      0.172      0.034      0.004      0.300
 N2   N3 #3      C1    39   65   64    0     101.895      0.345      0.022      0.010      0.528
 C1   N3 #3      N2    64   65   39    0     101.895      0.345     -0.004     -0.002      0.644
 N3   C1 #4      C2    65   64   64    0     109.370     -4.200     -0.004      0.017      0.403
 C2   C1 #4      N3    64   64   65    0     109.370     -4.200      0.026     -0.022      0.079
 N3   C1 #4      N4    65   64   38    0     126.607     -0.728     -0.004      0.002      0.300
 N4   C1 #4      N3    38   64   65    0     126.607     -0.728      0.023     -0.013      0.300
 C2   C1 #4      N4    64   64   38    0     124.023     -4.991      0.026     -0.098      0.300
 N4   C1 #4      C2    38   64   64    0     124.023     -4.991      0.023     -0.087      0.300
 N1   C2 #5      C1    65   64   64    0     109.369     -4.201     -0.004      0.017      0.403
 C1   C2 #5      N1    64   64   65    0     109.369     -4.201      0.026     -0.022      0.079
 N1   C2 #5      N5    65   64   38    0     126.604     -0.731     -0.004      0.002      0.300
 N5   C2 #5      N1    38   64   65    0     126.604     -0.731      0.023     -0.013      0.300
 C1   C2 #5      N5    64   64   38    0     124.027     -4.987      0.026     -0.097      0.300
 N5   C2 #5      C1    38   64   64    0     124.027     -4.987      0.023     -0.087      0.300
 C1   N4 #6      C3    64   38   37    0     110.794     -0.238      0.023     -0.004      0.300
 C3   N4 #6      C1    37   38   64    0     110.794     -0.238      0.028     -0.005      0.300
 N4   C3 #7      C4    38   37   37    0     125.183     -0.956      0.028      0.031     -0.466
 C4   C3 #7      N4    37   37   38    0     125.183     -0.956      0.027      0.028     -0.424
 N4   C3 #7      H1    38   37    5    0     114.728     -0.860      0.028     -0.023      0.389
 H1   C3 #7      N4     5   37   38    0     114.728     -0.860      0.003     -0.002      0.267
 C4   C3 #7      H1    37   37    5    0     120.089     -0.482      0.027     -0.008      0.250
 H1   C3 #7      C4     5   37   37    0     120.089     -0.482      0.003     -0.001      0.279
 C3   C4 #8      N5    37   37   38    0     125.181     -0.958      0.027      0.028     -0.424
 N5   C4 #8      C3    38   37   37    0     125.181     -0.958      0.028      0.031     -0.466
 C3   C4 #8      H2    37   37    5    0     120.087     -0.484      0.027     -0.008      0.250
 H2   C4 #8      C3     5   37   37    0     120.087     -0.484      0.003     -0.001      0.279
 N5   C4 #8      H2    38   37    5    0     114.733     -0.855      0.028     -0.023      0.389
 H2   C4 #8      N5     5   37   38    0     114.733     -0.855      0.003     -0.002      0.267
 C2   N5 #9      C4    64   38   37    0     110.793     -0.239      0.023     -0.004      0.300
 C4   N5 #9      C2    37   38   64    0     110.793     -0.239      0.028     -0.005      0.300
 N2   C5 #10     C6    39   37   37    2     120.135      5.513      0.034      0.143      0.300
 C6   C5 #10     N2    37   37   39    2     120.135      5.513      0.029      0.120      0.300
 N2   C5 #10     C10   39   37   37    2     120.139      5.517      0.034      0.143      0.300
 C10  C5 #10     N2    37   37   39    2     120.139      5.517      0.029      0.120      0.300
 C6   C5 #10     C10   37   37   37    0     119.726     -0.251      0.029      0.007     -0.411
 C10  C5 #10     C6    37   37   37    0     119.726     -0.251      0.029      0.007     -0.411
 C5   C6 #11     C7    37   37   37    0     119.943     -0.034      0.029      0.001     -0.411
 C7   C6 #11     C5    37   37   37    0     119.943     -0.034      0.022      0.001     -0.411
 C5   C6 #11     H3    37   37    5    0     121.228      0.657      0.029      0.012      0.250
 H3   C6 #11     C5     5   37   37    0     121.228      0.657      0.005      0.002      0.279
 C7   C6 #11     H3    37   37    5    0     118.829     -1.742      0.022     -0.025      0.250
 H3   C6 #11     C7     5   37   37    0     118.829     -1.742      0.005     -0.006      0.279
 C6   C7 #12     C8    37   37   37    0     120.132      0.155      0.022     -0.004     -0.411
 C8   C7 #12     C6    37   37   37    0     120.132      0.155      0.021     -0.003     -0.411
 C6   C7 #12     H4    37   37    5    0     119.897     -0.674      0.022     -0.010      0.250
 H4   C7 #12     C6     5   37   37    0     119.897     -0.674      0.003     -0.002      0.279
 C8   C7 #12     H4    37   37    5    0     119.971     -0.600      0.021     -0.008      0.250
 H4   C7 #12     C8     5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C7   C8 #13     C9    37   37   37    0     120.124      0.147      0.021     -0.003     -0.411
 C9   C8 #13     C7    37   37   37    0     120.124      0.147      0.021     -0.003     -0.411
 C7   C8 #13     H5    37   37    5    0     119.937     -0.634      0.021     -0.008      0.250
 H5   C8 #13     C7     5   37   37    0     119.937     -0.634      0.003     -0.001      0.279
 C9   C8 #13     H5    37   37    5    0     119.939     -0.632      0.021     -0.008      0.250
 H5   C8 #13     C9     5   37   37    0     119.939     -0.632      0.003     -0.001      0.279
 C8   C9 #14     C10   37   37   37    0     120.135      0.158      0.021     -0.003     -0.411
 C10  C9 #14     C8    37   37   37    0     120.135      0.158      0.022     -0.004     -0.411
 C8   C9 #14     H6    37   37    5    0     119.972     -0.599      0.021     -0.008      0.250
 H6   C9 #14     C8     5   37   37    0     119.972     -0.599      0.003     -0.001      0.279
 C10  C9 #14     H6    37   37    5    0     119.893     -0.678      0.022     -0.010      0.250
 H6   C9 #14     C10    5   37   37    0     119.893     -0.678      0.003     -0.002      0.279
 C5   C10 #15    C9    37   37   37    0     119.941     -0.036      0.029      0.001     -0.411
 C9   C10 #15    C5    37   37   37    0     119.941     -0.036      0.022      0.001     -0.411
 C5   C10 #15    H7    37   37    5    0     121.225      0.654      0.029      0.012      0.250
 H7   C10 #15    C5     5   37   37    0     121.225      0.654      0.005      0.002      0.279
 C9   C10 #15    H7    37   37    5    0     118.835     -1.736      0.022     -0.024      0.250
 H7   C10 #15    C9     5   37   37    0     118.835     -1.736      0.005     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1389


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   N3   C5 #10        65 39 65 37         0.000       0.000      0.020
 N1   N2   C5   N3 #3         65 39 37 65         0.000       0.000      0.020
 N3   N2   C5   N1 #1         65 39 37 65         0.000       0.000      0.020
 N3   C1   C2   N4 #6         65 64 64 38         0.000       0.000      0.040
 N3   C1   N4   C2 #5         65 64 38 64         0.000       0.000      0.040
 C2   C1   N4   N3 #3         64 64 38 65         0.000       0.000      0.040
 N1   C2   C1   N5 #9         65 64 64 38         0.000       0.000      0.040
 N1   C2   N5   C1 #4         65 64 38 64         0.000       0.000      0.040
 C1   C2   N5   N1 #1         64 64 38 65         0.000       0.000      0.040
 N4   C3   C4   H1 #16        38 37 37  5         0.000       0.000      0.046
 N4   C3   H1   C4 #8         38 37  5 37         0.000       0.000      0.046
 C4   C3   H1   N4 #6         37 37  5 38         0.000       0.000      0.046
 C3   C4   N5   H2 #17        37 37 38  5         0.000       0.000      0.046
 C3   C4   H2   N5 #9         37 37  5 38         0.000       0.000      0.046
 N5   C4   H2   C3 #7         38 37  5 37         0.000       0.000      0.046
 N2   C5   C6   C10 #15       39 37 37 37         0.000       0.000      0.035
 N2   C5   C10  C6 #11        39 37 37 37         0.000       0.000      0.035
 C6   C5   C10  N2 #2         37 37 37 39         0.000       0.000      0.035
 C5   C6   C7   H3 #18        37 37 37  5         0.000       0.000      0.015
 C5   C6   H3   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C6   H3   C5 #10        37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H4 #19        37 37 37  5         0.000       0.000      0.015
 C6   C7   H4   C8 #13        37 37  5 37         0.000       0.000      0.015
 C8   C7   H4   C6 #11        37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H5 #20        37 37 37  5         0.000       0.000      0.015
 C7   C8   H5   C9 #14        37 37  5 37         0.000       0.000      0.015
 C9   C8   H5   C7 #12        37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H6 #21        37 37 37  5         0.000       0.000      0.015
 C8   C9   H6   C10 #15       37 37  5 37         0.000       0.000      0.015
 C10  C9   H6   C8 #13        37 37  5 37         0.000       0.000      0.015
 C5   C10  C9   H7 #22        37 37 37  5         0.000       0.000      0.015
 C5   C10  H7   C9 #14        37 37  5 37         0.000       0.000      0.015
 C9   C10  H7   C5 #10        37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C1       65  39  65  64     0      -0.001     0.000   0.000   4.000   0.000
 N1   N2 #2      C5 #10     C6       65  39  37  37     1      -0.002     0.000   0.000   6.000   0.000
 N1   N2 #2      C5 #10     C10      65  39  37  37     1     180.000     0.000   0.000   6.000   0.000
 N1   C2 #5      C1 #4      N3       65  64  64  65     0      -0.002     0.000   0.000   7.000   0.000
 N1   C2 #5      C1 #4      N4       65  64  64  38     0    -179.998     0.000   0.000   7.000   0.000
 N1   C2 #5      N5 #9      C4       65  64  38  37     0     180.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C2 #5      C1       39  65  64  64     0       0.001     0.000   0.000   7.000   0.000
 N2   N1 #1      C2 #5      N5       39  65  64  38     0    -180.000     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #4      C2       39  65  64  64     0       0.001     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #4      N4       39  65  64  38     0     179.998     0.000   0.000   7.000   0.000
 N2   C5 #10     C6 #11     C7       39  37  37  37     0    -179.998     0.000   0.000   7.000   0.000
 N2   C5 #10     C6 #11     H3       39  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 N2   C5 #10     C10 #15    C9       39  37  37  37     0     179.997     0.000   0.000   7.000   0.000
 N2   C5 #10     C10 #15    H7       39  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 N3   N2 #2      N1 #1      C2       65  39  65  64     0       0.000     0.000   0.000   4.000   0.000
 N3   N2 #2      C5 #10     C6       65  39  37  37     1    -180.000     0.000   0.000   6.000   0.000
 N3   N2 #2      C5 #10     C10      65  39  37  37     1       0.002     0.000   0.000   6.000   0.000
 N3   C1 #4      C2 #5      N5       65  64  64  38     0     179.999     0.000   0.000   7.000   0.000
 N3   C1 #4      N4 #6      C3       65  64  38  37     0    -179.998     0.000   0.000   7.000   0.000
 C1   N3 #3      N2 #2      C5       64  65  39  37     0     179.997     0.000   0.000   4.000   0.000
 C1   C2 #5      N5 #9      C4       64  64  38  37     0      -0.001     0.000   0.000   7.000   0.000
 C1   N4 #6      C3 #7      C4       64  38  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   N4 #6      C3 #7      H1       64  38  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C2   N1 #1      N2 #2      C5       64  65  39  37     0    -179.998     0.000   0.000   4.000   0.000
 C2   C1 #4      N4 #6      C3       64  64  38  37     0      -0.002     0.000   0.000   7.000   0.000
 C2   N5 #9      C4 #8      C3       64  38  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   N5 #9      C4 #8      H2       64  38  37   5     0     179.998     0.000   0.000   7.000   0.000
 N4   C1 #4      C2 #5      N5       38  64  64  38     0       0.002     0.000   0.000   7.000   0.000
 N4   C3 #7      C4 #8      N5       38  37  37  38     0       0.001     0.000   0.000   7.000   0.000
 N4   C3 #7      C4 #8      H2       38  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 N5   C4 #8      C3 #7      H1       38  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H4       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     C8       37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #10     C10 #15    C9       37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C6   C5 #10     C10 #15    H7       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     C10      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H6       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C8   C7 #12     C6 #11     H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C9 #14     C10 #15    H7       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C9   C8 #13     C7 #12     H4       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C10  C5 #10     C6 #11     H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H5       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 H1   C3 #7      C4 #8      H2        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C6 #11     C7 #12     H4        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H4   C7 #12     C8 #13     H5        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H5   C8 #13     C9 #14     H6        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H6   C9 #14     C10 #15    H7        5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    66.190    31.755    55.949   -24.193    34.435     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #6      N1 #1       3.564   -0.054    0.169   -0.224   27.568  3.816  0.072 
 N4 #6      N2 #2       3.430    0.006    0.316   -0.310  -34.797  3.869  0.071 
 C3 #7      N1 #1       3.963   -0.067    0.091   -0.158   -9.357  4.055  0.068 
 C3 #7      N2 #2       4.262   -0.065    0.041   -0.106   10.584  4.095  0.069 
 C3 #7      N3 #3       3.528    0.042    0.378   -0.336   -7.871  4.055  0.068 
 C3 #7      C2 #5       2.655    6.353    8.913   -2.560    8.025  4.193  0.068 
 C4 #8      N1 #1       3.528    0.042    0.378   -0.336   -7.871  4.055  0.068 
 C4 #8      N2 #2       4.262   -0.065    0.041   -0.106   10.584  4.095  0.069 
 C4 #8      N3 #3       3.963   -0.067    0.091   -0.158   -9.357  4.055  0.068 
 C4 #8      C1 #4       2.655    6.352    8.911   -2.559    8.025  4.193  0.068 
 N5 #9      N2 #2       3.430    0.006    0.316   -0.310  -34.797  3.869  0.071 
 N5 #9      N3 #3       3.564   -0.054    0.169   -0.224   27.568  3.816  0.072 
 N5 #9      N4 #6       2.969    0.477    1.117   -0.639   26.424  3.735  0.072 
 C5 #10     C1 #4       3.461    0.222    0.695   -0.472   -0.889  4.193  0.068 
 C5 #10     C2 #5       3.461    0.222    0.694   -0.472   -0.889  4.193  0.068 
 C6 #11     N1 #1       2.833    2.447    3.821   -1.374    9.157  4.055  0.068 
 C6 #11     N3 #3       3.698   -0.032    0.215   -0.248    7.045  4.055  0.068 
 C6 #11     C1 #4       4.524   -0.057    0.025   -0.082   -5.933  4.193  0.068 
 C6 #11     C2 #5       4.118   -0.067    0.085   -0.153   -6.511  4.193  0.068 
 C7 #12     N1 #1       4.230   -0.064    0.039   -0.103    8.226  4.055  0.068 
 C7 #12     N2 #2       3.725   -0.030    0.225   -0.256   -8.502  4.095  0.069 
 C8 #13     N2 #2       4.219   -0.066    0.047   -0.113  -10.022  4.095  0.069 
 C8 #13     C5 #10      2.797    3.932    5.775   -1.843    0.302  4.193  0.068 
 C9 #14     N2 #2       3.725   -0.030    0.225   -0.256   -8.502  4.095  0.069 
 C9 #14     N3 #3       4.230   -0.064    0.039   -0.103    8.226  4.055  0.068 
 C9 #14     C6 #11      2.796    3.950    5.798   -1.849    1.969  4.193  0.068 
 C10 #15    N1 #1       3.698   -0.032    0.215   -0.248    7.045  4.055  0.068 
 C10 #15    N3 #3       2.834    2.447    3.821   -1.374    9.157  4.055  0.068 
 C10 #15    C1 #4       4.118   -0.067    0.085   -0.153   -6.511  4.193  0.068 
 C10 #15    C2 #5       4.524   -0.057    0.025   -0.082   -5.933  4.193  0.068 
 C10 #15    C7 #12      2.796    3.949    5.797   -1.849    1.969  4.193  0.068 
 H1 #16     C1 #4       3.226    0.038    0.179   -0.141    6.213  3.793  0.025 
 H1 #16     C2 #5       3.742   -0.024    0.029   -0.054    7.157  3.793  0.025 
 H1 #16     N5 #9       3.416   -0.032    0.036   -0.068   -6.100  3.450  0.032 
 H2 #17     C1 #4       3.742   -0.024    0.029   -0.054    7.157  3.793  0.025 
 H2 #17     C2 #5       3.226    0.038    0.179   -0.141    6.214  3.793  0.025 
 H2 #17     N4 #6       3.416   -0.032    0.036   -0.068   -6.100  3.450  0.032 
 H2 #17     H1 #16      2.491    0.048    0.184   -0.135    2.205  2.970  0.022 
 H3 #18     N1 #1       2.521    0.937    1.493   -0.556  -13.696  3.563  0.030 
 H3 #18     N2 #2       2.698    0.503    0.892   -0.389   11.678  3.633  0.028 
 H3 #18     C2 #5       3.849   -0.024    0.020   -0.045    6.959  3.793  0.025 
 H3 #18     C8 #13      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #18     C9 #14      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H3 #18     C10 #15     3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H4 #19     C5 #10      3.409   -0.006    0.093   -0.099   -0.248  3.793  0.025 
 H4 #19     C9 #14      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #19     C10 #15     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H4 #19     H3 #18      2.463    0.063    0.209   -0.145    2.230  2.970  0.022 
 H5 #20     C5 #10      3.884   -0.024    0.018   -0.042   -0.291  3.793  0.025 
 H5 #20     C6 #11      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #20     C10 #15     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #20     H4 #19      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #21     C5 #10      3.409   -0.006    0.093   -0.099   -0.248  3.793  0.025 
 H6 #21     C6 #11      3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H6 #21     C7 #12      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #21     H5 #20      2.480    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #22     N2 #2       2.698    0.502    0.892   -0.389   11.678  3.633  0.028 
 H7 #22     N3 #3       2.521    0.937    1.493   -0.556  -13.696  3.563  0.030 
 H7 #22     C1 #4       3.849   -0.024    0.020   -0.045    6.960  3.793  0.025 
 H7 #22     C6 #11      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H7 #22     C7 #12      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H7 #22     C8 #13      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H7 #22     H6 #21      2.463    0.063    0.209   -0.145    2.230  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SIDFIU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 I1 #1        14    N1 #2        42    N2 #3        42    C1 #4         2
 C2 #5         2    C3 #6         2    C4 #7         2    C5 #8         4
 C6 #9         4    H1 #10        5    C3B #11       2    C1B #12       2
 C2B #13       2    H1B #14       5    C4B #15       2    I1B #16      14
 C5B #17       4    C6B #18       4    N1B #19      42    N2B #20      42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 I1 #1       I      N1 #2       NSP    N2 #3       NSP    C1 #4       C=C 
 C2 #5       C=C    C3 #6       C=C    C4 #7       C=C    C5 #8       CSP 
 C6 #9       CSP    H1 #10      HC     C3B #11     C=C    C1B #12     C=C 
 C2B #13     C=C    H1B #14     HC     C4B #15     C=C    I1B #16     I   
 C5B #17     CSP    C6B #18     CSP    N1B #19     NSP    N2B #20     NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 I1 #1     -0.090    N1 #2     -0.557    N2 #3     -0.557    C1 #4      0.000
 C2 #5      0.090    C3 #6     -0.150    C4 #7      0.130    C5 #8      0.492
 C6 #9      0.492    H1 #10     0.150    C3B #11   -0.150    C1B #12    0.000
 C2B #13    0.090    H1B #14    0.150    C4B #15    0.130    I1B #16   -0.090
 C5B #17    0.492    C6B #18    0.492    N1B #19   -0.557    N2B #20   -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 I1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    H1 #10     0.000    C3B #11    0.000    C1B #12    0.000
 C2B #13    0.000    H1B #14    0.000    C4B #15    0.000    I1B #16    0.000
 C5B #17    0.000    C6B #18    0.000    N1B #19    0.000    N2B #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.96223
 
 Bond Stretching          7.12693
 Angle Bending           11.18282
 Out-of-Plane Bending     0.27364
 Stretch-Bend            -2.89918
 Bond Torsion
     Rotatable Bonds      0.70709
     Ring Bonds          12.81693
     Total Torsion       13.52402
 Nonbonded
     vdW Repulsion       65.19734
     vdW Attraction     -35.59105
     Net vdW             29.60629
 Electrostatic          -24.85229
 
     RMS gradient =  4.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 I1 #1      C2 #5         14    2     0      2.082    2.025    0.057     0.438     2.062
 N1 #2      C5 #8         42    4     0      1.160    1.160    0.000     0.000    16.582
 N2 #3      C6 #9         42    4     0      1.160    1.160    0.000     0.000    16.582
 C1 #4      C2 #5          2    2     1      1.491    1.430    0.061     1.252     5.310
 C1 #4      C4 #7          2    2     0      1.360    1.333    0.027     0.488     9.505
 C1 #4      C3B #11        2    2     1      1.484    1.430    0.054     1.012     5.310
 C2 #5      C3 #6          2    2     0      1.353    1.333    0.020     0.255     9.505
 C3 #6      H1 #10         2    5     0      1.089    1.083    0.006     0.012     5.170
 C3 #6      C1B #12        2    2     1      1.484    1.430    0.054     1.012     5.310
 C4 #7      C5 #8          2    4     1      1.428    1.415    0.013     0.068     5.657
 C4 #7      C6 #9          2    4     1      1.425    1.415    0.010     0.038     5.657
 C3B #11    C2B #13        2    2     0      1.353    1.333    0.020     0.255     9.505
 C3B #11    H1B #14        2    5     0      1.089    1.083    0.006     0.012     5.170
 C1B #12    C2B #13        2    2     1      1.491    1.430    0.061     1.252     5.310
 C1B #12    C4B #15        2    2     0      1.360    1.333    0.027     0.488     9.505
 C2B #13    I1B #16        2   14     0      2.082    2.025    0.057     0.438     2.062
 C4B #15    C5B #17        2    4     1      1.428    1.415    0.013     0.068     5.657
 C4B #15    C6B #18        2    4     1      1.425    1.415    0.010     0.038     5.657
 C5B #17    N1B #19        4   42     0      1.160    1.160    0.000     0.000    16.582
 C6B #18    N2B #20        4   42     0      1.160    1.160    0.000     0.000    16.582

      TOTAL BOND STRAIN ENERGY =     7.1269


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      C4     2    2    2    1     125.509    121.550      3.959      0.250      0.747
 C2   C1 #4      C3B    2    2    2    2     114.426    126.284    -11.858      2.657      0.796
 C4   C1 #4      C3B    2    2    2    1     120.061    121.550     -1.489      0.037      0.747
 I1   C2 #5      C1    14    2    2    1     124.088    122.344      1.744      0.054      0.819
 I1   C2 #5      C3    14    2    2    0     117.628    122.584     -4.956      0.456      0.818
 C1   C2 #5      C3     2    2    2    1     117.498    121.550     -4.052      0.277      0.747
 C2   C3 #6      H1     2    2    5    0     121.027    121.004      0.023      0.000      0.535
 C2   C3 #6      C1B    2    2    2    1     120.021    121.550     -1.529      0.039      0.747
 H1   C3 #6      C1B    5    2    2    1     118.825    118.442      0.383      0.001      0.463
 C1   C4 #7      C5     2    2    4    1     121.275    121.053      0.222      0.001      0.902
 C1   C4 #7      C6     2    2    4    1     123.571    121.053      2.518      0.123      0.902
 C5   C4 #7      C6     4    2    4    2     114.978    124.158     -9.180      1.636      0.832
 N1   C5 #8      C4    42    4    2    1     178.420    180.000     -1.580      0.026      0.474
 N2   C6 #9      C4    42    4    2    1     178.128    180.000     -1.872      0.036      0.474
 C1   C3B #11    C2B    2    2    2    1     120.021    121.550     -1.529      0.039      0.747
 C1   C3B #11    H1B    2    2    5    1     118.825    118.442      0.383      0.001      0.463
 C2B  C3B #11    H1B    2    2    5    0     121.027    121.004      0.023      0.000      0.535
 C3   C1B #12    C2B    2    2    2    2     114.426    126.284    -11.858      2.657      0.796
 C3   C1B #12    C4B    2    2    2    1     120.062    121.550     -1.488      0.037      0.747
 C2B  C1B #12    C4B    2    2    2    1     125.509    121.550      3.959      0.250      0.747
 C3B  C2B #13    C1B    2    2    2    1     117.497    121.550     -4.053      0.277      0.747
 C3B  C2B #13    I1B    2    2   14    0     117.628    122.584     -4.956      0.456      0.818
 C1B  C2B #13    I1B    2    2   14    1     124.088    122.344      1.744      0.054      0.819
 C1B  C4B #15    C5B    2    2    4    1     121.274    121.053      0.221      0.001      0.902
 C1B  C4B #15    C6B    2    2    4    1     123.571    121.053      2.518      0.123      0.902
 C5B  C4B #15    C6B    4    2    4    2     114.978    124.158     -9.180      1.636      0.832
 C4B  C5B #17    N1B    2    4   42    1     178.420    180.000     -1.580      0.026      0.474
 C4B  C6B #18    N2B    2    4   42    1     178.128    180.000     -1.872      0.036      0.474

     TOTAL ANGLE STRAIN ENERGY =    11.1828


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      C4     2    2    2    1     125.509      3.959      0.061      0.151      0.250
 C4   C1 #4      C2     2    2    2    1     125.509      3.959      0.027      0.060      0.219
 C2   C1 #4      C3B    2    2    2    3     114.426    -11.858      0.061     -0.543      0.300
 C3B  C1 #4      C2     2    2    2    3     114.426    -11.858      0.054     -0.485      0.300
 C4   C1 #4      C3B    2    2    2    1     120.061     -1.489      0.027     -0.022      0.219
 C3B  C1 #4      C4     2    2    2    1     120.061     -1.489      0.054     -0.051      0.250
 I1   C2 #5      C1    14    2    2    1     124.088      1.744      0.057      0.126      0.500
 C1   C2 #5      I1     2    2   14    1     124.088      1.744      0.061      0.080      0.300
 I1   C2 #5      C3    14    2    2    0     117.628     -4.956      0.057     -0.358      0.500
 C3   C2 #5      I1     2    2   14    0     117.628     -4.956      0.020     -0.073      0.300
 C1   C2 #5      C3     2    2    2    1     117.498     -4.052      0.061     -0.155      0.250
 C3   C2 #5      C1     2    2    2    1     117.498     -4.052      0.020     -0.044      0.219
 C2   C3 #6      H1     2    2    5    0     121.027      0.023      0.020      0.000      0.207
 H1   C3 #6      C2     5    2    2    0     121.027      0.023      0.006      0.000      0.157
 C2   C3 #6      C1B    2    2    2    1     120.021     -1.529      0.020     -0.017      0.219
 C1B  C3 #6      C2     2    2    2    1     120.021     -1.529      0.054     -0.052      0.250
 H1   C3 #6      C1B    5    2    2    1     118.825      0.383      0.006      0.001      0.159
 C1B  C3 #6      H1     2    2    5    1     118.825      0.383      0.054      0.014      0.267
 C1   C4 #7      C5     2    2    4    2     121.275      0.222      0.027      0.005      0.300
 C5   C4 #7      C1     4    2    2    2     121.275      0.222      0.013      0.002      0.300
 C1   C4 #7      C6     2    2    4    2     123.571      2.518      0.027      0.052      0.300
 C6   C4 #7      C1     4    2    2    2     123.571      2.518      0.010      0.019      0.300
 C5   C4 #7      C6     4    2    4    3     114.978     -9.180      0.013     -0.091      0.300
 C6   C4 #7      C5     4    2    4    3     114.978     -9.180      0.010     -0.068      0.300
 C1   C3B #11    C2B    2    2    2    1     120.021     -1.529      0.054     -0.052      0.250
 C2B  C3B #11    C1     2    2    2    1     120.021     -1.529      0.020     -0.017      0.219
 C1   C3B #11    H1B    2    2    5    1     118.825      0.383      0.054      0.014      0.267
 H1B  C3B #11    C1     5    2    2    1     118.825      0.383      0.006      0.001      0.159
 C2B  C3B #11    H1B    2    2    5    0     121.027      0.023      0.020      0.000      0.207
 H1B  C3B #11    C2B    5    2    2    0     121.027      0.023      0.006      0.000      0.157
 C3   C1B #12    C2B    2    2    2    3     114.426    -11.858      0.054     -0.485      0.300
 C2B  C1B #12    C3     2    2    2    3     114.426    -11.858      0.061     -0.543      0.300
 C3   C1B #12    C4B    2    2    2    1     120.062     -1.488      0.054     -0.051      0.250
 C4B  C1B #12    C3     2    2    2    1     120.062     -1.488      0.027     -0.022      0.219
 C2B  C1B #12    C4B    2    2    2    1     125.509      3.959      0.061      0.151      0.250
 C4B  C1B #12    C2B    2    2    2    1     125.509      3.959      0.027      0.060      0.219
 C3B  C2B #13    C1B    2    2    2    1     117.497     -4.053      0.020     -0.044      0.219
 C1B  C2B #13    C3B    2    2    2    1     117.497     -4.053      0.061     -0.155      0.250
 C3B  C2B #13    I1B    2    2   14    0     117.628     -4.956      0.020     -0.074      0.300
 I1B  C2B #13    C3B   14    2    2    0     117.628     -4.956      0.057     -0.358      0.500
 C1B  C2B #13    I1B    2    2   14    1     124.088      1.744      0.061      0.080      0.300
 I1B  C2B #13    C1B   14    2    2    1     124.088      1.744      0.057      0.126      0.500
 C1B  C4B #15    C5B    2    2    4    2     121.274      0.221      0.027      0.005      0.300
 C5B  C4B #15    C1B    4    2    2    2     121.274      0.221      0.013      0.002      0.300
 C1B  C4B #15    C6B    2    2    4    2     123.571      2.518      0.027      0.052      0.300
 C6B  C4B #15    C1B    4    2    2    2     123.571      2.518      0.010      0.019      0.300
 C5B  C4B #15    C6B    4    2    4    3     114.978     -9.180      0.013     -0.091      0.300
 C6B  C4B #15    C5B    4    2    4    3     114.978     -9.180      0.010     -0.068      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.8992


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C4   C3B #11        2  2  2  2        -0.616       0.000      0.020
 C2   C1   C3B  C4 #7          2  2  2  2         0.551       0.000      0.020
 C4   C1   C3B  C2 #5          2  2  2  2        -0.580       0.000      0.020
 I1   C2   C1   C3 #6         14  2  2  2         9.231       0.037      0.020
 I1   C2   C3   C1 #4         14  2  2  2        -8.624       0.033      0.020
 C1   C2   C3   I1 #1          2  2  2 14         8.614       0.033      0.020
 C2   C3   H1   C1B #12        2  2  5  2        -3.593       0.004      0.013
 C2   C3   C1B  H1 #10         2  2  2  5         3.556       0.004      0.013
 H1   C3   C1B  C2 #5          5  2  2  2        -3.514       0.004      0.013
 C1   C4   C5   C6 #9          2  2  4  4         4.229       0.008      0.020
 C1   C4   C6   C5 #8          2  2  4  4        -4.338       0.008      0.020
 C5   C4   C6   C1 #4          4  2  4  2         3.987       0.007      0.020
 C1   C3B  C2B  H1B #14        2  2  2  5        -3.556       0.004      0.013
 C1   C3B  H1B  C2B #13        2  2  5  2         3.514       0.004      0.013
 C2B  C3B  H1B  C1 #4          2  2  5  2        -3.593       0.004      0.013
 C3   C1B  C2B  C4B #15        2  2  2  2        -0.551       0.000      0.020
 C3   C1B  C4B  C2B #13        2  2  2  2         0.580       0.000      0.020
 C2B  C1B  C4B  C3 #6          2  2  2  2        -0.616       0.000      0.020
 C3B  C2B  C1B  I1B #16        2  2  2 14        -8.614       0.033      0.020
 C3B  C2B  I1B  C1B #12        2  2 14  2         8.625       0.033      0.020
 C1B  C2B  I1B  C3B #11        2  2 14  2        -9.232       0.037      0.020
 C1B  C4B  C5B  C6B #18        2  2  4  4         4.228       0.008      0.020
 C1B  C4B  C6B  C5B #17        2  2  4  4        -4.338       0.008      0.020
 C5B  C4B  C6B  C1B #12        4  2  4  2         3.986       0.007      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2736


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 I1   C2 #5      C1 #4      C4       14   2   2   2     1      42.710     0.828   0.000   1.800   0.000
 I1   C2 #5      C1 #4      C3B      14   2   2   2     1    -137.967     0.807   0.000   1.800   0.000
 I1   C2 #5      C3 #6      H1       14   2   2   5     0      -5.997     0.131   0.000  12.000   0.000
 I1   C2 #5      C3 #6      C1B      14   2   2   2     0     169.853     0.372   0.000  12.000   0.000
 C1   C2 #5      C3 #6      H1        2   2   2   5     0    -176.264     0.051   0.000  12.000   0.000
 C1   C2 #5      C3 #6      C1B       2   2   2   2     0      -0.414     0.001   0.000  12.000   0.000
 C1   C3B #11    C2B #13    C1B       2   2   2   2     0      -0.414     0.001   0.000  12.000   0.000
 C1   C3B #11    C2B #13    I1B       2   2   2  14     0     169.853     0.372   0.000  12.000   0.000
 C2   C1 #4      C4 #7      C5        2   2   2   4     0    -178.686     0.006   0.000  12.000   0.000
 C2   C1 #4      C4 #7      C6        2   2   2   4     0       6.391     0.149   0.000  12.000   0.000
 C2   C1 #4      C3B #11    C2B       2   2   2   2     1     -31.506     0.934   0.094   1.621   0.877
 C2   C1 #4      C3B #11    H1B       2   2   2   5     1     144.435    -0.050   0.317   1.421  -0.870
 C2   C3 #6      C1B #12    C2B       2   2   2   2     1     -31.506     0.934   0.094   1.621   0.877
 C2   C3 #6      C1B #12    C4B       2   2   2   2     1     147.857     0.954   0.094   1.621   0.877
 C3   C2 #5      C1 #4      C4        2   2   2   2     1    -147.709     0.961   0.094   1.621   0.877
 C3   C2 #5      C1 #4      C3B       2   2   2   2     1      31.614     0.934   0.094   1.621   0.877
 C3   C1B #12    C2B #13    C3B       2   2   2   2     1      31.614     0.934   0.094   1.621   0.877
 C3   C1B #12    C2B #13    I1B       2   2   2  14     1    -137.967     0.807   0.000   1.800   0.000
 C3   C1B #12    C4B #15    C5B       2   2   2   4     0       2.027     0.015   0.000  12.000   0.000
 C3   C1B #12    C4B #15    C6B       2   2   2   4     0    -172.896     0.184   0.000  12.000   0.000
 C4   C1 #4      C3B #11    C2B       2   2   2   2     1     147.857     0.954   0.094   1.621   0.877
 C4   C1 #4      C3B #11    H1B       2   2   2   5     1     -36.202     0.486   0.317   1.421  -0.870
 C5   C4 #7      C1 #4      C3B       4   2   2   2     0       2.026     0.015   0.000  12.000   0.000
 C6   C4 #7      C1 #4      C3B       4   2   2   2     0    -172.897     0.184   0.000  12.000   0.000
 H1   C3 #6      C1B #12    C2B       5   2   2   2     1     144.435    -0.050   0.317   1.421  -0.870
 H1   C3 #6      C1B #12    C4B       5   2   2   2     1     -36.202     0.486   0.317   1.421  -0.870
 C3B  C2B #13    C1B #12    C4B       2   2   2   2     1    -147.709     0.961   0.094   1.621   0.877
 C1B  C2B #13    C3B #11    H1B       2   2   2   5     0    -176.264     0.051   0.000  12.000   0.000
 C2B  C1B #12    C4B #15    C5B       2   2   2   4     0    -178.685     0.006   0.000  12.000   0.000
 C2B  C1B #12    C4B #15    C6B       2   2   2   4     0       6.392     0.149   0.000  12.000   0.000
 H1B  C3B #11    C2B #13    I1B       5   2   2  14     0      -5.997     0.131   0.000  12.000   0.000
 C4B  C1B #12    C2B #13    I1B       2   2   2  14     1      42.710     0.828   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =    13.5240


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     5.461    29.606    65.197   -35.591   -24.852     0.707

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      I1 #1       3.703    0.334    1.356   -1.022    4.437  4.394  0.168 
 N2 #3      N1 #2       4.364   -0.052    0.016   -0.068   23.349  3.890  0.072 
 C1 #4      N1 #2       3.483    0.075    0.440   -0.365    0.000  4.055  0.068 
 C1 #4      N2 #3       3.533    0.039    0.373   -0.333    0.000  4.055  0.068 
 C2 #5      N2 #3       3.797   -0.053    0.155   -0.208   -4.328  4.055  0.068 
 C4 #7      I1 #1       3.645    0.834    2.242   -1.409   -0.789  4.491  0.181 
 C4 #7      C3 #6       3.654    0.038    0.370   -0.332   -1.311  4.193  0.068 
 C5 #8      I1 #1       5.011   -0.130    0.041   -0.171   -2.906  4.477  0.180 
 C5 #8      N2 #3       3.430    0.104    0.496   -0.391  -19.621  4.032  0.068 
 C5 #8      C2 #5       3.838   -0.040    0.194   -0.234    2.837  4.174  0.068 
 C5 #8      C3 #6       4.823   -0.042    0.010   -0.052   -5.030  4.174  0.068 
 C6 #9      I1 #1       3.425    2.136    4.173   -2.037   -4.232  4.477  0.180 
 C6 #9      N1 #2       3.453    0.084    0.458   -0.375  -19.491  4.032  0.068 
 C6 #9      C2 #5       3.017    1.666    2.770   -1.104    3.596  4.174  0.068 
 C6 #9      C3 #6       4.234   -0.067    0.056   -0.123   -5.722  4.174  0.068 
 H1 #10     I1 #1       3.024    1.370    2.260   -0.890   -1.094  4.198  0.053 
 H1 #10     C1 #4       3.443   -0.010    0.083   -0.092    0.000  3.793  0.025 
 C3B #11    I1 #1       4.355   -0.175    0.268   -0.444    0.763  4.491  0.181 
 C3B #11    N1 #2       3.549    0.029    0.353   -0.324    7.711  4.055  0.068 
 C3B #11    C3 #6       2.820    3.627    5.376   -1.750    1.953  4.193  0.068 
 C3B #11    C5 #8       2.846    3.150    4.751   -1.600   -6.347  4.174  0.068 
 C3B #11    C6 #9       3.801   -0.031    0.218   -0.249   -4.774  4.174  0.068 
 C3B #11    H1 #10      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 C1B #12    I1 #1       4.370   -0.177    0.257   -0.434    0.000  4.491  0.181 
 C1B #12    C1 #4       2.784    4.113    6.011   -1.898    0.000  4.193  0.068 
 C1B #12    C4 #7       4.036   -0.064    0.110   -0.174    0.000  4.193  0.068 
 C2B #13    I1 #1       4.849   -0.152    0.067   -0.220   -0.549  4.491  0.181 
 C2B #13    C2 #5       2.867    3.074    4.650   -1.576    0.692  4.193  0.068 
 C2B #13    C4 #7       3.630    0.054    0.401   -0.347    0.792  4.193  0.068 
 C2B #13    C5 #8       4.100   -0.067    0.085   -0.152    3.544  4.174  0.068 
 C2B #13    H1 #10      3.428   -0.008    0.087   -0.095    0.967  3.793  0.025 
 H1B #14    N1 #2       3.057    0.034    0.195   -0.161   -8.932  3.563  0.030 
 H1B #14    C2 #5       3.428   -0.008    0.087   -0.095    0.967  3.793  0.025 
 H1B #14    C3 #6       3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H1B #14    C4 #7       2.779    0.514    0.882   -0.368    1.717  3.793  0.025 
 H1B #14    C5 #8       2.656    0.811    1.287   -0.476    9.059  3.763  0.025 
 H1B #14    C1B #12     3.443   -0.010    0.083   -0.092    0.000  3.793  0.025 
 C4B #15    I1 #1       5.412   -0.091    0.016   -0.106   -0.711  4.491  0.181 
 C4B #15    C1 #4       4.036   -0.064    0.110   -0.174    0.000  4.193  0.068 
 C4B #15    C2 #5       3.630    0.054    0.401   -0.347    0.792  4.193  0.068 
 C4B #15    H1 #10      2.779    0.514    0.882   -0.367    1.717  3.793  0.025 
 C4B #15    C3B #11     3.654    0.038    0.370   -0.332   -1.311  4.193  0.068 
 I1B #16    C1 #4       4.370   -0.177    0.257   -0.434    0.000  4.491  0.181 
 I1B #16    C2 #5       4.849   -0.152    0.067   -0.220   -0.549  4.491  0.181 
 I1B #16    C3 #6       4.355   -0.175    0.268   -0.444    0.763  4.491  0.181 
 I1B #16    C4 #7       5.412   -0.091    0.016   -0.106   -0.711  4.491  0.181 
 I1B #16    C5 #8       5.511   -0.080    0.012   -0.091   -2.645  4.477  0.180 
 I1B #16    H1B #14     3.024    1.370    2.260   -0.890   -1.094  4.198  0.053 
 I1B #16    C4B #15     3.645    0.834    2.242   -1.409   -0.789  4.491  0.181 
 C5B #17    I1 #1       5.511   -0.080    0.012   -0.091   -2.645  4.477  0.180 
 C5B #17    C2 #5       4.100   -0.067    0.085   -0.152    3.544  4.174  0.068 
 C5B #17    C3 #6       2.846    3.150    4.750   -1.600   -6.347  4.174  0.068 
 C5B #17    H1 #10      2.656    0.811    1.287   -0.476    9.059  3.763  0.025 
 C5B #17    C3B #11     4.823   -0.042    0.010   -0.052   -5.030  4.174  0.068 
 C5B #17    C2B #13     3.838   -0.040    0.194   -0.234    2.837  4.174  0.068 
 C5B #17    I1B #16     5.011   -0.130    0.041   -0.171   -2.906  4.477  0.180 
 C6B #18    C3 #6       3.801   -0.031    0.218   -0.249   -4.774  4.174  0.068 
 C6B #18    C3B #11     4.234   -0.067    0.056   -0.123   -5.722  4.174  0.068 
 C6B #18    C2B #13     3.017    1.666    2.770   -1.104    3.596  4.174  0.068 
 C6B #18    I1B #16     3.425    2.135    4.172   -2.037   -4.232  4.477  0.180 
 N1B #19    C3 #6       3.549    0.029    0.353   -0.324    7.711  4.055  0.068 
 N1B #19    H1 #10      3.057    0.034    0.195   -0.161   -8.932  3.563  0.030 
 N1B #19    C1B #12     3.483    0.075    0.440   -0.365    0.000  4.055  0.068 
 N1B #19    C6B #18     3.453    0.084    0.458   -0.375  -19.490  4.032  0.068 
 N2B #20    C1B #12     3.533    0.039    0.373   -0.333    0.000  4.055  0.068 
 N2B #20    C2B #13     3.797   -0.053    0.155   -0.208   -4.328  4.055  0.068 
 N2B #20    I1B #16     3.703    0.334    1.356   -1.022    4.437  4.394  0.168 
 N2B #20    C5B #17     3.430    0.104    0.496   -0.391  -19.621  4.032  0.068 
 N2B #20    N1B #19     4.364   -0.052    0.016   -0.068   23.349  3.890  0.072 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SIDRUS

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           7
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    N1 #3        81    O2 #4        32
 N2 #5        79    N3 #6        79    N4 #7        81    C1 #8        80
 C2 #9         1    C3 #10        1    N5 #11        9    N6 #12        9
 N7 #13       62    C4 #14        1    C5 #15        1    C6 #16        1
 C7 #17        1    C8 #18        1    C9 #19        1    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H13 #32       5
 H14 #33       5    H15 #34       5    H16 #35       5    H17 #36       5
 H18 #37       5    H19 #38       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    N1 #3       NIM+   O2 #4       O2S 
 N2 #5       N5     N3 #6       N5     N4 #7       NIM+   C1 #8       CIM+
 C2 #9       CR     C3 #10      CR     N5 #11      N=N    N6 #12      N=N 
 N7 #13      NM     C4 #14      CR     C5 #15      CR     C6 #16      CR  
 C7 #17      CR     C8 #18      CR     C9 #19      CR     H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H13 #32     HC  
 H14 #33     HC     H15 #34     HC     H16 #35     HC     H17 #36     HC  
 H18 #37     HC     H19 #38     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.735    O1 #2     -0.650    N1 #3     -0.457    O2 #4     -0.650
 N2 #5      0.043    N3 #6      0.043    N4 #7     -0.457    C1 #8      0.656
 C2 #9      0.390    C3 #10     0.000    N5 #11    -0.246    N6 #12    -0.431
 N7 #13    -0.109    C4 #14     0.514    C5 #15     0.105    C6 #16     0.514
 C7 #17     0.000    C8 #18     0.000    C9 #19     0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 H14 #33    0.000    H15 #34    0.000    H16 #35    0.000    H17 #36    0.000
 H18 #37    0.000    H19 #38    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.500    O2 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.500    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    N5 #11     0.000    N6 #12     0.000
 N7 #13    -1.000    C4 #14     0.000    C5 #15     0.000    C6 #16     0.000
 C7 #17     0.000    C8 #18     0.000    C9 #19     0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 H14 #33    0.000    H15 #34    0.000    H16 #35    0.000    H17 #36    0.000
 H18 #37    0.000    H19 #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     17.24568
 
 Bond Stretching          3.01343
 Angle Bending            9.83832
 Out-of-Plane Bending     0.50911
 Stretch-Bend            -0.33411
 Bond Torsion
     Rotatable Bonds      9.05285
     Ring Bonds           3.82730
     Total Torsion       12.88015
 Nonbonded
     vdW Repulsion       59.46881
     vdW Attraction     -43.30295
     Net vdW             16.16586
 Electrostatic          -24.82707
 
     RMS gradient =  1.50E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.464    1.450    0.014     0.154    10.748
 S1 #1      O2 #4         18   32     0      1.463    1.450    0.013     0.123    10.748
 S1 #1      N7 #13        18   62     0      1.608    1.570    0.038     0.536     5.510
 S1 #1      C5 #15        18    1     0      1.780    1.772    0.008     0.015     3.258
 N1 #3      N2 #5         81   79     0      1.352    1.356   -0.004     0.004     4.305
 N1 #3      C1 #8         81   80     0      1.342    1.335    0.007     0.030     8.237
 N1 #3      C4 #14        81    1     0      1.440    1.441   -0.001     0.000     4.512
 N2 #5      N3 #6         79   79     0      1.270    1.269    0.001     0.000     6.408
 N3 #6      N4 #7         79   81     0      1.357    1.356    0.001     0.000     4.305
 N4 #7      C1 #8         81   80     0      1.342    1.335    0.007     0.029     8.237
 N4 #7      C6 #16        81    1     0      1.442    1.441    0.001     0.000     4.512
 C1 #8      C2 #9         80    1     0      1.522    1.477    0.045     0.582     4.373
 C2 #9      C3 #10         1    1     0      1.551    1.508    0.043     0.522     4.258
 C2 #9      N5 #11         1    9     0      1.470    1.458    0.012     0.046     4.763
 C2 #9      H1 #20         1    5     0      1.100    1.093    0.007     0.016     4.766
 C3 #10     C7 #17         1    1     0      1.544    1.508    0.036     0.370     4.258
 C3 #10     C8 #18         1    1     0      1.542    1.508    0.034     0.331     4.258
 C3 #10     C9 #19         1    1     0      1.535    1.508    0.027     0.206     4.258
 N5 #11     N6 #12         9    9     0      1.245    1.243    0.002     0.003     7.256
 N6 #12     N7 #13         9   62     0      1.342    1.334    0.008     0.020     4.749
 C4 #14     H2 #21         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C4 #14     H3 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #14     H4 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #15     H5 #24         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #15     H6 #25         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #15     H7 #26         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #16     H8 #27         1    5     0      1.090    1.093   -0.003     0.003     4.766
 C6 #16     H9 #28         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #16     H10 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #17     H11 #30        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #17     H12 #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #17     H13 #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #18     H14 #33        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #18     H15 #34        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #18     H16 #35        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #19     H17 #36        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #19     H18 #37        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #19     H19 #38        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.0134


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     114.358    120.924     -6.566      1.551      1.569
 O1   S1 #1      N7    32   18   62    0     116.205    121.426     -5.221      0.821      1.326
 O1   S1 #1      C5    32   18    1    0     104.412    107.066     -2.654      0.227      1.446
 O2   S1 #1      N7    32   18   62    0     114.977    121.426     -6.449      1.264      1.326
 O2   S1 #1      C5    32   18    1    0     104.310    107.066     -2.756      0.245      1.446
 N7   S1 #1      C5    62   18    1    0      99.928    102.402     -2.474      0.188      1.374
 N2   N1 #3      C1    79   81   80    0     110.121    107.936      2.185      0.142      1.379
 N2   N1 #3      C4    79   81    1    0     118.673    116.113      2.560      0.161      1.144
 C1   N1 #3      C4    80   81    1    0     129.764    126.324      3.440      0.227      0.895
 N1   N2 #5      N3    81   79   79    0     107.893    104.857      3.036      0.321      1.625
 N2   N3 #6      N4    79   79   81    0     108.109    104.857      3.252      0.368      1.625
 N3   N4 #7      C1    79   81   80    0     109.753    107.936      1.817      0.099      1.379
 N3   N4 #7      C6    79   81    1    0     117.342    116.113      1.229      0.038      1.144
 C1   N4 #7      C6    80   81    1    0     131.242    126.324      4.918      0.458      0.895
 N1   C1 #8      N4    81   80   81    0     103.445    108.609     -5.164      0.730      1.205
 N1   C1 #8      C2    81   80    1    0     126.374    127.147     -0.773      0.011      0.864
 N4   C1 #8      C2    81   80    1    0     130.176    127.147      3.029      0.170      0.864
 C1   C2 #9      C3    80    1    1    0     118.345    113.327      5.018      0.504      0.947
 C1   C2 #9      N5    80    1    9    0     107.138    107.509     -0.371      0.004      1.163
 C1   C2 #9      H1    80    1    5    0     103.134    105.144     -2.010      0.061      0.684
 C3   C2 #9      N5     1    1    9    0     112.136    108.194      3.942      0.376      1.136
 C3   C2 #9      H1     1    1    5    0     106.137    110.549     -4.412      0.280      0.636
 N5   C2 #9      H1     9    1    5    0     109.348    109.894     -0.546      0.005      0.733
 C2   C3 #10     C7     1    1    1    0     109.141    109.608     -0.467      0.004      0.851
 C2   C3 #10     C8     1    1    1    0     109.256    109.608     -0.352      0.002      0.851
 C2   C3 #10     C9     1    1    1    0     113.599    109.608      3.991      0.289      0.851
 C7   C3 #10     C8     1    1    1    0     108.097    109.608     -1.511      0.043      0.851
 C7   C3 #10     C9     1    1    1    0     108.195    109.608     -1.413      0.038      0.851
 C8   C3 #10     C9     1    1    1    0     108.412    109.608     -1.196      0.027      0.851
 C2   N5 #11     N6     1    9    9    0     108.895    110.005     -1.109      0.036      1.306
 N5   N6 #12     N7     9    9   62    0     116.078    114.417      1.661      0.083      1.390
 S1   N7 #13     N6    18   62    9    0     108.479    107.660      0.819      0.022      1.515
 N1   C4 #14     H2    81    1    5    0     110.446    107.870      2.576      0.103      0.721
 N1   C4 #14     H3    81    1    5    0     110.579    107.870      2.709      0.114      0.721
 N1   C4 #14     H4    81    1    5    0     108.551    107.870      0.681      0.007      0.721
 H2   C4 #14     H3     5    1    5    0     108.710    108.836     -0.126      0.000      0.516
 H2   C4 #14     H4     5    1    5    0     109.234    108.836      0.398      0.002      0.516
 H3   C4 #14     H4     5    1    5    0     109.298    108.836      0.462      0.002      0.516
 S1   C5 #15     H5    18    1    5    0     109.293    106.855      2.438      0.085      0.663
 S1   C5 #15     H6    18    1    5    0     108.182    106.855      1.327      0.025      0.663
 S1   C5 #15     H7    18    1    5    0     109.236    106.855      2.381      0.081      0.663
 H5   C5 #15     H6     5    1    5    0     109.640    108.836      0.804      0.007      0.516
 H5   C5 #15     H7     5    1    5    0     110.799    108.836      1.963      0.043      0.516
 H6   C5 #15     H7     5    1    5    0     109.644    108.836      0.808      0.007      0.516
 N4   C6 #16     H8    81    1    5    0     111.219    107.870      3.349      0.173      0.721
 N4   C6 #16     H9    81    1    5    0     108.781    107.870      0.911      0.013      0.721
 N4   C6 #16     H10   81    1    5    0     110.218    107.870      2.348      0.086      0.721
 H8   C6 #16     H9     5    1    5    0     109.337    108.836      0.501      0.003      0.516
 H8   C6 #16     H10    5    1    5    0     109.032    108.836      0.196      0.000      0.516
 H9   C6 #16     H10    5    1    5    0     108.198    108.836     -0.638      0.005      0.516
 C3   C7 #17     H11    1    1    5    0     111.509    110.549      0.960      0.013      0.636
 C3   C7 #17     H12    1    1    5    0     111.205    110.549      0.656      0.006      0.636
 C3   C7 #17     H13    1    1    5    0     111.210    110.549      0.661      0.006      0.636
 H11  C7 #17     H12    5    1    5    0     107.854    108.836     -0.982      0.011      0.516
 H11  C7 #17     H13    5    1    5    0     107.393    108.836     -1.443      0.024      0.516
 H12  C7 #17     H13    5    1    5    0     107.473    108.836     -1.363      0.021      0.516
 C3   C8 #18     H14    1    1    5    0     111.467    110.549      0.918      0.012      0.636
 C3   C8 #18     H15    1    1    5    0     111.172    110.549      0.623      0.005      0.636
 C3   C8 #18     H16    1    1    5    0     111.209    110.549      0.660      0.006      0.636
 H14  C8 #18     H15    5    1    5    0     107.421    108.836     -1.415      0.023      0.516
 H14  C8 #18     H16    5    1    5    0     107.786    108.836     -1.050      0.013      0.516
 H15  C8 #18     H16    5    1    5    0     107.594    108.836     -1.242      0.018      0.516
 C3   C9 #19     H17    1    1    5    0     111.841    110.549      1.292      0.023      0.636
 C3   C9 #19     H18    1    1    5    0     110.923    110.549      0.374      0.002      0.636
 C3   C9 #19     H19    1    1    5    0     111.431    110.549      0.882      0.011      0.636
 H17  C9 #19     H18    5    1    5    0     107.213    108.836     -1.623      0.030      0.516
 H17  C9 #19     H19    5    1    5    0     108.695    108.836     -0.141      0.000      0.516
 H18  C9 #19     H19    5    1    5    0     106.498    108.836     -2.338      0.063      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.8383


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     114.358     -6.566      0.014     -0.095      0.404
 O2   S1 #1      O1    32   18   32    0     114.358     -6.566      0.013     -0.085      0.404
 O1   S1 #1      N7    32   18   62    0     116.205     -5.221      0.014     -0.056      0.300
 N7   S1 #1      O1    62   18   32    0     116.205     -5.221      0.038     -0.150      0.300
 O1   S1 #1      C5    32   18    1    0     104.412     -2.654      0.014     -0.037      0.390
 C5   S1 #1      O1     1   18   32    0     104.412     -2.654      0.008      0.005     -0.091
 O2   S1 #1      N7    32   18   62    0     114.977     -6.449      0.013     -0.062      0.300
 N7   S1 #1      O2    62   18   32    0     114.977     -6.449      0.038     -0.186      0.300
 O2   S1 #1      C5    32   18    1    0     104.310     -2.756      0.013     -0.034      0.390
 C5   S1 #1      O2     1   18   32    0     104.310     -2.756      0.008      0.005     -0.091
 N7   S1 #1      C5    62   18    1    0      99.928     -2.474      0.038     -0.071      0.300
 C5   S1 #1      N7     1   18   62    0      99.928     -2.474      0.008     -0.015      0.300
 N2   N1 #3      C1    79   81   80    0     110.121      2.185     -0.004     -0.006      0.300
 C1   N1 #3      N2    80   81   79    0     110.121      2.185      0.007      0.012      0.300
 N2   N1 #3      C4    79   81    1    0     118.673      2.560     -0.004     -0.007      0.300
 C4   N1 #3      N2     1   81   79    0     118.673      2.560     -0.001     -0.001      0.300
 C1   N1 #3      C4    80   81    1    0     129.764      3.440      0.007      0.019      0.300
 C4   N1 #3      C1     1   81   80    0     129.764      3.440     -0.001     -0.001      0.300
 N1   N2 #5      N3    81   79   79    0     107.893      3.036     -0.004     -0.008      0.300
 N3   N2 #5      N1    79   79   81    0     107.893      3.036      0.001      0.002      0.300
 N2   N3 #6      N4    79   79   81    0     108.109      3.252      0.001      0.002      0.300
 N4   N3 #6      N2    81   79   79    0     108.109      3.252      0.001      0.002      0.300
 N3   N4 #7      C1    79   81   80    0     109.753      1.817      0.001      0.001      0.300
 C1   N4 #7      N3    80   81   79    0     109.753      1.817      0.007      0.010      0.300
 N3   N4 #7      C6    79   81    1    0     117.342      1.229      0.001      0.001      0.300
 C6   N4 #7      N3     1   81   79    0     117.342      1.229      0.001      0.001      0.300
 C1   N4 #7      C6    80   81    1    0     131.242      4.918      0.007      0.026      0.300
 C6   N4 #7      C1     1   81   80    0     131.242      4.918      0.001      0.003      0.300
 N1   C1 #8      N4    81   80   81    0     103.445     -5.164      0.007     -0.068      0.732
 N4   C1 #8      N1    81   80   81    0     103.445     -5.164      0.007     -0.067      0.732
 N1   C1 #8      C2    81   80    1    0     126.374     -0.773      0.007     -0.004      0.300
 C2   C1 #8      N1     1   80   81    0     126.374     -0.773      0.045     -0.026      0.300
 N4   C1 #8      C2    81   80    1    0     130.176      3.029      0.007      0.016      0.300
 C2   C1 #8      N4     1   80   81    0     130.176      3.029      0.045      0.103      0.300
 C1   C2 #9      C3    80    1    1    0     118.345      5.018      0.045      0.170      0.300
 C3   C2 #9      C1     1    1   80    0     118.345      5.018      0.043      0.163      0.300
 C1   C2 #9      N5    80    1    9    0     107.138     -0.371      0.045     -0.013      0.300
 N5   C2 #9      C1     9    1   80    0     107.138     -0.371      0.012     -0.003      0.300
 C1   C2 #9      H1    80    1    5    0     103.134     -2.010      0.045     -0.068      0.300
 H1   C2 #9      C1     5    1   80    0     103.134     -2.010      0.007     -0.003      0.100
 C3   C2 #9      N5     1    1    9    0     112.136      3.942      0.043      0.128      0.300
 N5   C2 #9      C3     9    1    1    0     112.136      3.942      0.012      0.035      0.300
 C3   C2 #9      H1     1    1    5    0     106.137     -4.412      0.043     -0.108      0.227
 H1   C2 #9      C3     5    1    1    0     106.137     -4.412      0.007     -0.005      0.070
 N5   C2 #9      H1     9    1    5    0     109.348     -0.546      0.012     -0.007      0.418
 H1   C2 #9      N5     5    1    9    0     109.348     -0.546      0.007      0.000      0.040
 C2   C3 #10     C7     1    1    1    0     109.141     -0.467      0.043     -0.010      0.206
 C7   C3 #10     C2     1    1    1    0     109.141     -0.467      0.036     -0.009      0.206
 C2   C3 #10     C8     1    1    1    0     109.256     -0.352      0.043     -0.008      0.206
 C8   C3 #10     C2     1    1    1    0     109.256     -0.352      0.034     -0.006      0.206
 C2   C3 #10     C9     1    1    1    0     113.599      3.991      0.043      0.089      0.206
 C9   C3 #10     C2     1    1    1    0     113.599      3.991      0.027      0.055      0.206
 C7   C3 #10     C8     1    1    1    0     108.097     -1.511      0.036     -0.028      0.206
 C8   C3 #10     C7     1    1    1    0     108.097     -1.511      0.034     -0.027      0.206
 C7   C3 #10     C9     1    1    1    0     108.195     -1.413      0.036     -0.026      0.206
 C9   C3 #10     C7     1    1    1    0     108.195     -1.413      0.027     -0.019      0.206
 C8   C3 #10     C9     1    1    1    0     108.412     -1.196      0.034     -0.021      0.206
 C9   C3 #10     C8     1    1    1    0     108.412     -1.196      0.027     -0.016      0.206
 C2   N5 #11     N6     1    9    9    0     108.895     -1.109      0.012     -0.010      0.300
 N6   N5 #11     C2     9    9    1    0     108.895     -1.109      0.002     -0.002      0.300
 N5   N6 #12     N7     9    9   62    0     116.078      1.661      0.002      0.003      0.300
 N7   N6 #12     N5    62    9    9    0     116.078      1.661      0.008      0.010      0.300
 S1   N7 #13     N6    18   62    9    0     108.479      0.819      0.038      0.039      0.500
 N6   N7 #13     S1     9   62   18    0     108.479      0.819      0.008      0.005      0.300
 N1   C4 #14     H2    81    1    5    0     110.446      2.576     -0.001     -0.001      0.300
 H2   C4 #14     N1     5    1   81    0     110.446      2.576     -0.001     -0.001      0.100
 N1   C4 #14     H3    81    1    5    0     110.579      2.709     -0.001     -0.001      0.300
 H3   C4 #14     N1     5    1   81    0     110.579      2.709      0.001      0.001      0.100
 N1   C4 #14     H4    81    1    5    0     108.551      0.681     -0.001      0.000      0.300
 H4   C4 #14     N1     5    1   81    0     108.551      0.681      0.000      0.000      0.100
 H2   C4 #14     H3     5    1    5    0     108.710     -0.126     -0.001      0.000      0.115
 H3   C4 #14     H2     5    1    5    0     108.710     -0.126      0.001      0.000      0.115
 H2   C4 #14     H4     5    1    5    0     109.234      0.398     -0.001      0.000      0.115
 H4   C4 #14     H2     5    1    5    0     109.234      0.398      0.000      0.000      0.115
 H3   C4 #14     H4     5    1    5    0     109.298      0.462      0.001      0.000      0.115
 H4   C4 #14     H3     5    1    5    0     109.298      0.462      0.000      0.000      0.115
 S1   C5 #15     H5    18    1    5    0     109.293      2.438      0.008      0.011      0.218
 H5   C5 #15     S1     5    1   18    0     109.293      2.438     -0.001     -0.001      0.121
 S1   C5 #15     H6    18    1    5    0     108.182      1.327      0.008      0.006      0.218
 H6   C5 #15     S1     5    1   18    0     108.182      1.327      0.000      0.000      0.121
 S1   C5 #15     H7    18    1    5    0     109.236      2.381      0.008      0.011      0.218
 H7   C5 #15     S1     5    1   18    0     109.236      2.381     -0.001     -0.001      0.121
 H5   C5 #15     H6     5    1    5    0     109.640      0.804     -0.001      0.000      0.115
 H6   C5 #15     H5     5    1    5    0     109.640      0.804      0.000      0.000      0.115
 H5   C5 #15     H7     5    1    5    0     110.799      1.963     -0.001      0.000      0.115
 H7   C5 #15     H5     5    1    5    0     110.799      1.963     -0.001      0.000      0.115
 H6   C5 #15     H7     5    1    5    0     109.644      0.808      0.000      0.000      0.115
 H7   C5 #15     H6     5    1    5    0     109.644      0.808     -0.001      0.000      0.115
 N4   C6 #16     H8    81    1    5    0     111.219      3.349      0.001      0.002      0.300
 H8   C6 #16     N4     5    1   81    0     111.219      3.349     -0.003     -0.003      0.100
 N4   C6 #16     H9    81    1    5    0     108.781      0.911      0.001      0.000      0.300
 H9   C6 #16     N4     5    1   81    0     108.781      0.911      0.000      0.000      0.100
 N4   C6 #16     H10   81    1    5    0     110.218      2.348      0.001      0.001      0.300
 H10  C6 #16     N4     5    1   81    0     110.218      2.348      0.001      0.000      0.100
 H8   C6 #16     H9     5    1    5    0     109.337      0.501     -0.003      0.000      0.115
 H9   C6 #16     H8     5    1    5    0     109.337      0.501      0.000      0.000      0.115
 H8   C6 #16     H10    5    1    5    0     109.032      0.196     -0.003      0.000      0.115
 H10  C6 #16     H8     5    1    5    0     109.032      0.196      0.001      0.000      0.115
 H9   C6 #16     H10    5    1    5    0     108.198     -0.638      0.000      0.000      0.115
 H10  C6 #16     H9     5    1    5    0     108.198     -0.638      0.001      0.000      0.115
 C3   C7 #17     H11    1    1    5    0     111.509      0.960      0.036      0.020      0.227
 H11  C7 #17     C3     5    1    1    0     111.509      0.960      0.003      0.000      0.070
 C3   C7 #17     H12    1    1    5    0     111.205      0.656      0.036      0.013      0.227
 H12  C7 #17     C3     5    1    1    0     111.205      0.656      0.003      0.000      0.070
 C3   C7 #17     H13    1    1    5    0     111.210      0.661      0.036      0.014      0.227
 H13  C7 #17     C3     5    1    1    0     111.210      0.661      0.003      0.000      0.070
 H11  C7 #17     H12    5    1    5    0     107.854     -0.982      0.003     -0.001      0.115
 H12  C7 #17     H11    5    1    5    0     107.854     -0.982      0.003     -0.001      0.115
 H11  C7 #17     H13    5    1    5    0     107.393     -1.443      0.003     -0.001      0.115
 H13  C7 #17     H11    5    1    5    0     107.393     -1.443      0.003     -0.001      0.115
 H12  C7 #17     H13    5    1    5    0     107.473     -1.363      0.003     -0.001      0.115
 H13  C7 #17     H12    5    1    5    0     107.473     -1.363      0.003     -0.001      0.115
 C3   C8 #18     H14    1    1    5    0     111.467      0.918      0.034      0.018      0.227
 H14  C8 #18     C3     5    1    1    0     111.467      0.918      0.003      0.000      0.070
 C3   C8 #18     H15    1    1    5    0     111.172      0.623      0.034      0.012      0.227
 H15  C8 #18     C3     5    1    1    0     111.172      0.623      0.003      0.000      0.070
 C3   C8 #18     H16    1    1    5    0     111.209      0.660      0.034      0.013      0.227
 H16  C8 #18     C3     5    1    1    0     111.209      0.660      0.003      0.000      0.070
 H14  C8 #18     H15    5    1    5    0     107.421     -1.415      0.003     -0.001      0.115
 H15  C8 #18     H14    5    1    5    0     107.421     -1.415      0.003     -0.001      0.115
 H14  C8 #18     H16    5    1    5    0     107.786     -1.050      0.003     -0.001      0.115
 H16  C8 #18     H14    5    1    5    0     107.786     -1.050      0.003     -0.001      0.115
 H15  C8 #18     H16    5    1    5    0     107.594     -1.242      0.003     -0.001      0.115
 H16  C8 #18     H15    5    1    5    0     107.594     -1.242      0.003     -0.001      0.115
 C3   C9 #19     H17    1    1    5    0     111.841      1.292      0.027      0.020      0.227
 H17  C9 #19     C3     5    1    1    0     111.841      1.292      0.002      0.000      0.070
 C3   C9 #19     H18    1    1    5    0     110.923      0.374      0.027      0.006      0.227
 H18  C9 #19     C3     5    1    1    0     110.923      0.374      0.004      0.000      0.070
 C3   C9 #19     H19    1    1    5    0     111.431      0.882      0.027      0.013      0.227
 H19  C9 #19     C3     5    1    1    0     111.431      0.882      0.000      0.000      0.070
 H17  C9 #19     H18    5    1    5    0     107.213     -1.623      0.002     -0.001      0.115
 H18  C9 #19     H17    5    1    5    0     107.213     -1.623      0.004     -0.002      0.115
 H17  C9 #19     H19    5    1    5    0     108.695     -0.141      0.002      0.000      0.115
 H19  C9 #19     H17    5    1    5    0     108.695     -0.141      0.000      0.000      0.115
 H18  C9 #19     H19    5    1    5    0     106.498     -2.338      0.004     -0.002      0.115
 H19  C9 #19     H18    5    1    5    0     106.498     -2.338      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3341


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C1   C4 #14        79 81 80  1        10.838       0.064      0.025
 N2   N1   C4   C1 #8         79 81  1 80       -11.609       0.074      0.025
 C1   N1   C4   N2 #5         80 81  1 79        13.279       0.097      0.025
 N3   N4   C1   C6 #16        79 81 80  1       -11.562       0.073      0.025
 N3   N4   C6   C1 #8         79 81  1 80        12.260       0.082      0.025
 C1   N4   C6   N3 #6         80 81  1 79       -14.528       0.116      0.025
 N1   C1   N4   C2 #9         81 80 81  1         0.637       0.001      0.080
 N1   C1   C2   N4 #7         81 80  1 81        -0.770       0.001      0.080
 N4   C1   C2   N1 #3         81 80  1 81         0.811       0.001      0.080

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.5091


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N7 #13     N6 #12     N5       18  62   9   9     0     -98.176     3.527   0.000   3.600   0.000
 O1   S1 #1      N7 #13     N6       32  18  62   9     0     -47.067     0.055   0.000   0.000   0.500
 O1   S1 #1      C5 #15     H5       32  18   1   5     0     179.395     0.000   0.000   0.585   0.388
 O1   S1 #1      C5 #15     H6       32  18   1   5     0      60.068     0.439   0.000   0.585   0.388
 O1   S1 #1      C5 #15     H7       32  18   1   5     0     -59.232     0.432   0.000   0.585   0.388
 N1   N2 #5      N3 #6      N4       81  79  79  81     0       0.424     0.000   0.000   6.000   0.000
 N1   C1 #8      N4 #7      N3       81  80  81  79     0       8.072     0.079   0.000   4.000   0.000
 N1   C1 #8      N4 #7      C6       81  80  81   1     0    -156.469     0.638   0.000   4.000   0.000
 N1   C1 #8      C2 #9      C3       81  80   1   1     0    -116.307     0.000   0.000   0.000   0.000
 N1   C1 #8      C2 #9      N5       81  80   1   9     0     115.785     0.000   0.000   0.000   0.000
 N1   C1 #8      C2 #9      H1       81  80   1   5     0       0.446     0.000   0.000   0.000   0.000
 O2   S1 #1      N7 #13     N6       32  18  62   9     0      90.356     0.255   0.000   0.000   0.500
 O2   S1 #1      C5 #15     H5       32  18   1   5     0      59.062     0.431   0.000   0.585   0.388
 O2   S1 #1      C5 #15     H6       32  18   1   5     0     -60.265     0.441   0.000   0.585   0.388
 O2   S1 #1      C5 #15     H7       32  18   1   5     0    -179.565     0.000   0.000   0.585   0.388
 N2   N1 #3      C1 #8      N4       79  81  80  81     0      -7.848     0.075   0.000   4.000   0.000
 N2   N1 #3      C1 #8      C2       79  81  80   1     0     172.943     0.060   0.000   4.000   0.000
 N2   N1 #3      C4 #14     H2       79  81   1   5     0     138.075     0.000   0.000   0.000   0.000
 N2   N1 #3      C4 #14     H3       79  81   1   5     0      17.700     0.000   0.000   0.000   0.000
 N2   N1 #3      C4 #14     H4       79  81   1   5     0    -102.192     0.000   0.000   0.000   0.000
 N2   N3 #6      N4 #7      C1       79  79  81  80     0      -5.526     0.056   0.000   6.000   0.000
 N2   N3 #6      N4 #7      C6       79  79  81   1     0     161.434     0.608   0.000   6.000   0.000
 N3   N2 #5      N1 #3      C1       79  79  81  80     0       4.825     0.042   0.000   6.000   0.000
 N3   N2 #5      N1 #3      C4       79  79  81   1     0    -162.800     0.525   0.000   6.000   0.000
 N3   N4 #7      C1 #8      C2       79  81  80   1     0    -172.762     0.063   0.000   4.000   0.000
 N3   N4 #7      C6 #16     H8       79  81   1   5     0    -155.121     0.000   0.000   0.000   0.000
 N3   N4 #7      C6 #16     H9       79  81   1   5     0      84.401     0.000   0.000   0.000   0.000
 N3   N4 #7      C6 #16     H10      79  81   1   5     0     -34.073     0.000   0.000   0.000   0.000
 N4   C1 #8      N1 #3      C4       81  80  81   1     0     157.993     0.562   0.000   4.000   0.000
 N4   C1 #8      C2 #9      C3       81  80   1   1     0      64.700     0.000   0.000   0.000   0.000
 N4   C1 #8      C2 #9      N5       81  80   1   9     0     -63.207     0.000   0.000   0.000   0.000
 N4   C1 #8      C2 #9      H1       81  80   1   5     0    -178.546     0.000   0.000   0.000   0.000
 C1   N1 #3      C4 #14     H2       80  81   1   5     0     -26.749     0.000   0.000   0.000   0.000
 C1   N1 #3      C4 #14     H3       80  81   1   5     0    -147.124     0.000   0.000   0.000   0.000
 C1   N1 #3      C4 #14     H4       80  81   1   5     0      92.984     0.000   0.000   0.000   0.000
 C1   N4 #7      C6 #16     H8       80  81   1   5     0       8.475     0.000   0.000   0.000   0.000
 C1   N4 #7      C6 #16     H9       80  81   1   5     0    -112.003     0.000   0.000   0.000   0.000
 C1   N4 #7      C6 #16     H10      80  81   1   5     0     129.523     0.000   0.000   0.000   0.000
 C1   C2 #9      C3 #10     C7       80   1   1   1     0     172.858     0.010   0.000   0.000   0.300
 C1   C2 #9      C3 #10     C8       80   1   1   1     0      54.855     0.005   0.000   0.000   0.300
 C1   C2 #9      C3 #10     C9       80   1   1   1     0     -66.323     0.008   0.000   0.000   0.300
 C1   C2 #9      N5 #11     N6       80   1   9   9     0     -77.622     0.000   0.000   0.000   0.000
 C2   C1 #8      N1 #3      C4        1  80  81   1     0     -21.216     0.524   0.000   4.000   0.000
 C2   C1 #8      N4 #7      C6        1  80  81   1     0      22.697     0.596   0.000   4.000   0.000
 C2   C3 #10     C7 #17     H11       1   1   1   5     0      64.347    -0.051   0.639  -0.630   0.264
 C2   C3 #10     C7 #17     H12       1   1   1   5     0     -56.076     0.067   0.639  -0.630   0.264
 C2   C3 #10     C7 #17     H13       1   1   1   5     0    -175.813     0.001   0.639  -0.630   0.264
 C2   C3 #10     C8 #18     H14       1   1   1   5     0     -63.445    -0.040   0.639  -0.630   0.264
 C2   C3 #10     C8 #18     H15       1   1   1   5     0     176.733     0.000   0.639  -0.630   0.264
 C2   C3 #10     C8 #18     H16       1   1   1   5     0      56.866     0.054   0.639  -0.630   0.264
 C2   C3 #10     C9 #19     H17       1   1   1   5     0     -53.395     0.112   0.639  -0.630   0.264
 C2   C3 #10     C9 #19     H18       1   1   1   5     0    -173.036     0.002   0.639  -0.630   0.264
 C2   C3 #10     C9 #19     H19       1   1   1   5     0      68.495    -0.096   0.639  -0.630   0.264
 C2   N5 #11     N6 #12     N7        1   9   9  62     0     149.816     3.033   0.000  12.000   0.000
 C3   C2 #9      N5 #11     N6        1   1   9   9     0     150.939     0.000   0.000   0.000   0.000
 N5   C2 #9      C3 #10     C7        9   1   1   1     0     -61.626     0.001   0.000   0.000   0.300
 N5   C2 #9      C3 #10     C8        9   1   1   1     0    -179.630     0.000   0.000   0.000   0.300
 N5   C2 #9      C3 #10     C9        9   1   1   1     0      59.192     0.000   0.000   0.000   0.300
 N6   N5 #11     C2 #9      H1        9   9   1   5     0      33.497     0.000   0.000   0.000   0.000
 N6   N7 #13     S1 #1      C5        9  62  18   1     0    -158.645     0.141   0.000   0.000   0.500
 N7   S1 #1      C5 #15     H5       62  18   1   5     0     -60.085     0.000   0.000   0.000  -0.088
 N7   S1 #1      C5 #15     H6       62  18   1   5     0    -179.411     0.000   0.000   0.000  -0.088
 N7   S1 #1      C5 #15     H7       62  18   1   5     0      61.289     0.000   0.000   0.000  -0.088
 C7   C3 #10     C2 #9      H1        1   1   1   5     0      57.717     0.041   0.639  -0.630   0.264
 C7   C3 #10     C8 #18     H14       1   1   1   5     0     177.899     0.000   0.639  -0.630   0.264
 C7   C3 #10     C8 #18     H15       1   1   1   5     0      58.077     0.035   0.639  -0.630   0.264
 C7   C3 #10     C8 #18     H16       1   1   1   5     0     -61.790    -0.018   0.639  -0.630   0.264
 C7   C3 #10     C9 #19     H17       1   1   1   5     0      67.953    -0.091   0.639  -0.630   0.264
 C7   C3 #10     C9 #19     H18       1   1   1   5     0     -51.688     0.142   0.639  -0.630   0.264
 C7   C3 #10     C9 #19     H19       1   1   1   5     0    -170.157     0.003   0.639  -0.630   0.264
 C8   C3 #10     C2 #9      H1        1   1   1   5     0     -60.287     0.003   0.639  -0.630   0.264
 C8   C3 #10     C7 #17     H11       1   1   1   5     0    -176.924     0.000   0.639  -0.630   0.264
 C8   C3 #10     C7 #17     H12       1   1   1   5     0      62.653    -0.030   0.639  -0.630   0.264
 C8   C3 #10     C7 #17     H13       1   1   1   5     0     -57.084     0.051   0.639  -0.630   0.264
 C8   C3 #10     C9 #19     H17       1   1   1   5     0    -175.045     0.001   0.639  -0.630   0.264
 C8   C3 #10     C9 #19     H18       1   1   1   5     0      65.314    -0.062   0.639  -0.630   0.264
 C8   C3 #10     C9 #19     H19       1   1   1   5     0     -53.155     0.116   0.639  -0.630   0.264
 C9   C3 #10     C2 #9      H1        1   1   1   5     0     178.535     0.000   0.639  -0.630   0.264
 C9   C3 #10     C7 #17     H11       1   1   1   5     0     -59.719     0.011   0.639  -0.630   0.264
 C9   C3 #10     C7 #17     H12       1   1   1   5     0     179.858     0.000   0.639  -0.630   0.264
 C9   C3 #10     C7 #17     H13       1   1   1   5     0      60.121     0.005   0.639  -0.630   0.264
 C9   C3 #10     C8 #18     H14       1   1   1   5     0      60.834    -0.005   0.639  -0.630   0.264
 C9   C3 #10     C8 #18     H15       1   1   1   5     0     -58.988     0.022   0.639  -0.630   0.264
 C9   C3 #10     C8 #18     H16       1   1   1   5     0    -178.855     0.000   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =    12.8802


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.392    16.166    59.469   -43.303   -24.827     9.053

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      S1 #1       3.943   -0.131    0.100   -0.231  -27.930  3.853  0.134 
 N1 #3      O1 #2       3.340   -0.039    0.225   -0.264   29.094  3.650  0.074 
 O2 #4      N1 #3       4.041   -0.056    0.020   -0.076   24.112  3.650  0.074 
 N2 #5      S1 #1       4.428   -0.099    0.031   -0.130    2.343  3.945  0.138 
 N2 #5      O1 #2       3.803   -0.072    0.064   -0.135   -2.409  3.767  0.072 
 N2 #5      O2 #4       4.170   -0.055    0.019   -0.074   -2.199  3.767  0.072 
 N3 #6      S1 #1       4.376   -0.104    0.036   -0.140    2.371  3.945  0.138 
 N3 #6      O1 #2       4.150   -0.056    0.020   -0.076   -2.210  3.767  0.072 
 N3 #6      O2 #4       3.729   -0.072    0.082   -0.154   -2.456  3.767  0.072 
 N4 #7      S1 #1       3.838   -0.134    0.141   -0.276  -28.685  3.853  0.134 
 N4 #7      O1 #2       3.959   -0.061    0.026   -0.087   24.603  3.650  0.074 
 N4 #7      O2 #4       3.240    0.003    0.325   -0.322   29.984  3.650  0.074 
 C1 #8      S1 #1       3.663   -0.095    0.341   -0.436   43.114  3.945  0.134 
 C1 #8      O1 #2       3.578   -0.061    0.134   -0.195  -39.032  3.767  0.070 
 C1 #8      O2 #4       3.593   -0.063    0.127   -0.190  -38.870  3.767  0.070 
 C2 #9      S1 #1       3.972   -0.135    0.133   -0.267   23.661  3.968  0.135 
 C2 #9      O1 #2       4.130   -0.056    0.023   -0.079  -20.137  3.795  0.069 
 C2 #9      O2 #4       4.198   -0.053    0.019   -0.071  -19.814  3.795  0.069 
 C2 #9      N2 #5       3.681   -0.057    0.152   -0.209    1.120  3.914  0.070 
 C2 #9      N3 #6       3.697   -0.059    0.143   -0.203    1.115  3.914  0.070 
 C3 #10     N1 #3       3.697   -0.066    0.103   -0.169    0.000  3.819  0.068 
 C3 #10     N3 #6       4.517   -0.044    0.011   -0.054    0.000  3.914  0.070 
 C3 #10     N4 #7       3.388    0.004    0.302   -0.298    0.000  3.819  0.068 
 N5 #11     S1 #1       3.133    0.754    1.887   -1.133  -14.144  3.899  0.137 
 N5 #11     O1 #2       3.745   -0.073    0.065   -0.138   13.992  3.709  0.073 
 N5 #11     N1 #3       3.468   -0.050    0.183   -0.233    7.958  3.736  0.072 
 N5 #11     O2 #4       3.459   -0.055    0.177   -0.231   15.134  3.709  0.073 
 N5 #11     N3 #6       4.323   -0.051    0.015   -0.066   -0.803  3.841  0.072 
 N5 #11     N4 #7       3.112    0.192    0.663   -0.472    8.856  3.736  0.072 
 N6 #12     O1 #2       2.872    0.731    1.500   -0.769   23.875  3.709  0.073 
 N6 #12     N1 #3       3.520   -0.060    0.152   -0.212   18.322  3.736  0.072 
 N6 #12     O2 #4       3.229    0.044    0.406   -0.362   21.278  3.709  0.073 
 N6 #12     N4 #7       3.676   -0.071    0.088   -0.160   17.552  3.736  0.072 
 N6 #12     C1 #8       2.856    1.212    2.159   -0.947  -24.229  3.841  0.070 
 N6 #12     C3 #10      3.529   -0.034    0.218   -0.252    0.000  3.867  0.069 
 N7 #13     N1 #3       4.354   -0.052    0.019   -0.071    3.759  3.950  0.067 
 N7 #13     N4 #7       4.234   -0.058    0.027   -0.085    3.865  3.950  0.067 
 N7 #13     C1 #8       3.753   -0.050    0.169   -0.219   -6.250  4.032  0.069 
 N7 #13     C2 #9       3.409    0.144    0.569   -0.425   -3.063  4.053  0.069 
 N7 #13     C3 #10      4.685   -0.043    0.010   -0.053    0.000  4.053  0.069 
 C4 #14     S1 #1       4.197   -0.121    0.065   -0.187   29.539  3.968  0.135 
 C4 #14     O1 #2       3.218    0.115    0.519   -0.403  -33.947  3.795  0.069 
 C4 #14     N3 #6       3.449    0.016    0.334   -0.318    1.573  3.914  0.070 
 C4 #14     N4 #7       3.499   -0.037    0.204   -0.241  -16.484  3.819  0.068 
 C4 #14     C2 #9       3.197    0.309    0.833   -0.525   15.375  3.938  0.068 
 C4 #14     C3 #10      4.421   -0.048    0.015   -0.063    0.000  3.938  0.068 
 C4 #14     N5 #11      4.013   -0.066    0.043   -0.109  -10.334  3.867  0.069 
 C4 #14     N6 #12      3.679   -0.062    0.130   -0.192  -19.726  3.867  0.069 
 C4 #14     N7 #13      4.541   -0.050    0.016   -0.065   -4.056  4.053  0.069 
 C5 #15     N6 #12      3.785   -0.068    0.091   -0.159   -2.944  3.867  0.069 
 C6 #16     S1 #1       3.960   -0.135    0.138   -0.273   31.279  3.968  0.135 
 C6 #16     N1 #3       3.501   -0.038    0.203   -0.240  -16.475  3.819  0.068 
 C6 #16     O2 #4       2.978    0.564    1.230   -0.666  -36.646  3.795  0.069 
 C6 #16     N2 #5       3.443    0.020    0.342   -0.322    1.576  3.914  0.070 
 C6 #16     C2 #9       3.305    0.150    0.574   -0.424   14.881  3.938  0.068 
 C6 #16     C3 #10      3.855   -0.067    0.089   -0.156    0.000  3.938  0.068 
 C6 #16     N5 #11      3.307    0.089    0.472   -0.384  -12.508  3.867  0.069 
 C6 #16     N6 #12      4.035   -0.065    0.040   -0.105  -18.010  3.867  0.069 
 C6 #16     N7 #13      4.283   -0.062    0.034   -0.096   -4.298  4.053  0.069 
 C7 #17     C1 #8       3.941   -0.068    0.062   -0.130    0.000  3.914  0.068 
 C7 #17     N5 #11      2.985    0.724    1.465   -0.742    0.000  3.867  0.069 
 C7 #17     N6 #12      3.841   -0.069    0.076   -0.145    0.000  3.867  0.069 
 C8 #18     N1 #3       3.718   -0.067    0.096   -0.162    0.000  3.819  0.068 
 C8 #18     N4 #7       3.812   -0.068    0.070   -0.138    0.000  3.819  0.068 
 C8 #18     C1 #8       3.067    0.565    1.223   -0.659    0.000  3.914  0.068 
 C8 #18     N5 #11      3.843   -0.069    0.075   -0.144    0.000  3.867  0.069 
 C8 #18     C4 #14      4.376   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C9 #19     N4 #7       3.415   -0.009    0.274   -0.283    0.000  3.819  0.068 
 C9 #19     C1 #8       3.256    0.187    0.635   -0.449    0.000  3.914  0.068 
 C9 #19     N5 #11      3.044    0.539    1.194   -0.655    0.000  3.867  0.069 
 C9 #19     N6 #12      4.265   -0.053    0.019   -0.073    0.000  3.867  0.069 
 C9 #19     C6 #16      3.334    0.119    0.519   -0.400    0.000  3.938  0.068 
 H1 #20     N1 #3       2.568    0.482    0.893   -0.411    0.000  3.409  0.033 
 H1 #20     N4 #7       3.369   -0.033    0.038   -0.071    0.000  3.409  0.033 
 H1 #20     N6 #12      2.331    1.781    2.620   -0.839    0.000  3.489  0.031 
 H1 #20     N7 #13      3.651   -0.025    0.038   -0.063    0.000  3.763  0.026 
 H1 #20     C4 #14      2.688    0.461    0.832   -0.371    0.000  3.599  0.028 
 H1 #20     C7 #17      2.680    0.480    0.859   -0.379    0.000  3.599  0.028 
 H1 #20     C8 #18      2.703    0.429    0.788   -0.359    0.000  3.599  0.028 
 H1 #20     C9 #19      3.489   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2 #21     S1 #1       3.638   -0.054    0.055   -0.109    0.000  3.643  0.054 
 H2 #21     O1 #2       2.723    0.170    0.444   -0.274    0.000  3.368  0.034 
 H2 #21     N2 #5       3.219   -0.010    0.105   -0.115    0.000  3.563  0.030 
 H2 #21     C1 #8       2.722    0.349    0.678   -0.329    0.000  3.563  0.029 
 H2 #21     C2 #9       2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H2 #21     N5 #11      3.491   -0.031    0.031   -0.062    0.000  3.489  0.031 
 H2 #21     N6 #12      2.901    0.086    0.293   -0.207    0.000  3.489  0.031 
 H2 #21     N7 #13      3.757   -0.026    0.026   -0.052    0.000  3.763  0.026 
 H2 #21     H1 #20      2.327    0.180    0.390   -0.210    0.000  2.970  0.022 
 H3 #22     O1 #2       3.172   -0.029    0.074   -0.102    0.000  3.368  0.034 
 H3 #22     N2 #5       2.502    1.015    1.597   -0.583    0.000  3.563  0.030 
 H3 #22     N3 #6       3.674   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H3 #22     C1 #8       3.330   -0.022    0.067   -0.089    0.000  3.563  0.029 
 H4 #23     N2 #5       2.990    0.066    0.252   -0.186    0.000  3.563  0.030 
 H4 #23     C1 #8       3.042    0.039    0.200   -0.161    0.000  3.563  0.029 
 H4 #23     C2 #9       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H4 #23     H1 #20      2.794   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H5 #24     O1 #2       3.504   -0.033    0.021   -0.053    0.000  3.368  0.034 
 H5 #24     O2 #4       2.799    0.097    0.327   -0.230    0.000  3.368  0.034 
 H5 #24     N7 #13      2.791    0.466    0.825   -0.359    0.000  3.763  0.026 
 H6 #25     O1 #2       2.792    0.102    0.335   -0.233    0.000  3.368  0.034 
 H6 #25     O2 #4       2.791    0.103    0.337   -0.234    0.000  3.368  0.034 
 H6 #25     N7 #13      3.554   -0.022    0.053   -0.075    0.000  3.763  0.026 
 H7 #26     O1 #2       2.802    0.094    0.322   -0.228    0.000  3.368  0.034 
 H7 #26     O2 #4       3.501   -0.033    0.021   -0.054    0.000  3.368  0.034 
 H7 #26     N7 #13      2.801    0.446    0.797   -0.351    0.000  3.763  0.026 
 H8 #27     S1 #1       3.594   -0.054    0.064   -0.118    0.000  3.643  0.054 
 H8 #27     O2 #4       2.768    0.123    0.370   -0.247    0.000  3.368  0.034 
 H8 #27     N3 #6       3.279   -0.018    0.084   -0.102    0.000  3.563  0.030 
 H8 #27     C1 #8       2.725    0.344    0.671   -0.327    0.000  3.563  0.029 
 H8 #27     C2 #9       3.003    0.072    0.253   -0.182    0.000  3.599  0.028 
 H8 #27     C3 #10      3.554   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H8 #27     N5 #11      2.596    0.537    0.960   -0.422    0.000  3.489  0.031 
 H8 #27     N6 #12      3.409   -0.031    0.042   -0.072    0.000  3.489  0.031 
 H8 #27     N7 #13      3.578   -0.023    0.049   -0.072    0.000  3.763  0.026 
 H8 #27     C9 #19      2.999    0.074    0.258   -0.184    0.000  3.599  0.028 
 H9 #28     N3 #6       2.850    0.178    0.431   -0.253    0.000  3.563  0.030 
 H9 #28     C1 #8       3.169    0.000    0.123   -0.123    0.000  3.563  0.029 
 H9 #28     C2 #9       3.832   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H9 #28     C9 #19      3.120    0.021    0.163   -0.142    0.000  3.599  0.028 
 H10 #29    S1 #1       3.857   -0.049    0.026   -0.075    0.000  3.643  0.054 
 H10 #29    O2 #4       2.595    0.370    0.743   -0.373    0.000  3.368  0.034 
 H10 #29    N2 #5       3.650   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H10 #29    N3 #6       2.535    0.880    1.417   -0.537    0.000  3.563  0.030 
 H10 #29    C1 #8       3.272   -0.017    0.084   -0.100    0.000  3.563  0.029 
 H11 #30    C2 #9       2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H11 #30    N5 #11      2.697    0.319    0.650   -0.331    0.000  3.489  0.031 
 H11 #30    N6 #12      3.533   -0.031    0.027   -0.057    0.000  3.489  0.031 
 H11 #30    C8 #18      3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H11 #30    C9 #19      2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H11 #30    H1 #20      3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H12 #31    C2 #9       2.742    0.354    0.681   -0.327    0.000  3.599  0.028 
 H12 #31    N5 #11      3.305   -0.027    0.062   -0.089    0.000  3.489  0.031 
 H12 #31    C8 #18      2.769    0.307    0.614   -0.307    0.000  3.599  0.028 
 H12 #31    C9 #19      3.464   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H12 #31    H1 #20      2.437    0.079    0.235   -0.156    0.000  2.970  0.022 
 H13 #32    C2 #9       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H13 #32    C8 #18      2.724    0.387    0.729   -0.341    0.000  3.599  0.028 
 H13 #32    C9 #19      2.746    0.346    0.670   -0.324    0.000  3.599  0.028 
 H14 #33    N1 #3       3.287   -0.031    0.052   -0.083    0.000  3.409  0.033 
 H14 #33    N2 #5       3.843   -0.025    0.011   -0.036    0.000  3.563  0.030 
 H14 #33    N3 #6       3.820   -0.026    0.012   -0.038    0.000  3.563  0.030 
 H14 #33    N4 #7       3.252   -0.030    0.060   -0.089    0.000  3.409  0.033 
 H14 #33    C1 #8       2.771    0.270    0.564   -0.294    0.000  3.563  0.029 
 H14 #33    C2 #9       2.806    0.253    0.535   -0.282    0.000  3.599  0.028 
 H14 #33    C7 #17      3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H14 #33    C9 #19      2.758    0.326    0.641   -0.315    0.000  3.599  0.028 
 H14 #33    H1 #20      3.123   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H15 #34    C2 #9       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H15 #34    C7 #17      2.731    0.374    0.710   -0.336    0.000  3.599  0.028 
 H15 #34    C9 #19      2.739    0.360    0.689   -0.330    0.000  3.599  0.028 
 H15 #34    H12 #31     3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H15 #34    H13 #32     2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 H16 #35    N1 #3       3.653   -0.028    0.013   -0.042    0.000  3.409  0.033 
 H16 #35    C1 #8       3.323   -0.021    0.069   -0.091    0.000  3.563  0.029 
 H16 #35    C2 #9       2.749    0.342    0.664   -0.322    0.000  3.599  0.028 
 H16 #35    C7 #17      2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H16 #35    C9 #19      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H16 #35    H1 #20      2.470    0.059    0.202   -0.143    0.000  2.970  0.022 
 H16 #35    H12 #31     2.581    0.014    0.122   -0.108    0.000  2.970  0.022 
 H16 #35    H13 #32     3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H17 #36    N4 #7       3.600   -0.030    0.016   -0.046    0.000  3.409  0.033 
 H17 #36    C1 #8       3.550   -0.029    0.030   -0.059    0.000  3.563  0.029 
 H17 #36    C2 #9       2.810    0.247    0.526   -0.279    0.000  3.599  0.028 
 H17 #36    N5 #11      2.701    0.312    0.640   -0.328    0.000  3.489  0.031 
 H17 #36    C6 #16      3.170    0.007    0.135   -0.128    0.000  3.599  0.028 
 H17 #36    C7 #17      2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H17 #36    C8 #18      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H17 #36    H8 #27      2.520    0.035    0.161   -0.126    0.000  2.970  0.022 
 H17 #36    H9 #28      3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H17 #36    H11 #30     2.627    0.003    0.099   -0.096    0.000  2.970  0.022 
 H18 #37    C2 #9       3.528   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H18 #37    C7 #17      2.672    0.499    0.885   -0.386    0.000  3.599  0.028 
 H18 #37    C8 #18      2.786    0.282    0.577   -0.295    0.000  3.599  0.028 
 H18 #37    H11 #30     2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H18 #37    H13 #32     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H18 #37    H15 #34     2.578    0.015    0.123   -0.108    0.000  2.970  0.022 
 H19 #38    N4 #7       2.849    0.081    0.291   -0.210    0.000  3.409  0.033 
 H19 #38    C1 #8       3.052    0.035    0.192   -0.157    0.000  3.563  0.029 
 H19 #38    C2 #9       2.919    0.130    0.349   -0.219    0.000  3.599  0.028 
 H19 #38    N5 #11      3.523   -0.031    0.027   -0.058    0.000  3.489  0.031 
 H19 #38    C6 #16      2.734    0.368    0.701   -0.333    0.000  3.599  0.028 
 H19 #38    C7 #17      3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H19 #38    C8 #18      2.693    0.451    0.818   -0.367    0.000  3.599  0.028 
 H19 #38    H8 #27      2.743   -0.014    0.059   -0.072    0.000  2.970  0.022 
 H19 #38    H9 #28      2.282    0.241    0.479   -0.238    0.000  2.970  0.022 
 H19 #38    H14 #33     2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 H19 #38    H15 #34     2.998   -0.021    0.019   -0.041    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SINMIL

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    N1 #2        34    N2 #3        34    C1 #4        20
 C2 #5        20    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9         1    H1 #10       36    H2 #11       36    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5    H9 #18        5    H10 #19       5    H11 #20       5
 H12 #21       5    H13 #22       5    H14 #23       5    H15 #24       5
 P1A #25      26    C5A #26       1    C6A #27       1    C3A #28       1
 H10A #29      5    H11A #30      5    H12A #31      5    H13A #32      5
 H14A #33      5    H15A #34      5    C4A #35       1    H5A #36       5
 H6A #37       5    H7A #38       5    H8A #39       5    H9A #40       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      N1 #2       NR+    N2 #3       NR+    C1 #4       CR4R
 C2 #5       CR4R   C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CR     H1 #10      HNR+   H2 #11      HNR+   H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC     H9 #18      HC     H10 #19     HC     H11 #20     HC  
 H12 #21     HC     H13 #22     HC     H14 #23     HC     H15 #24     HC  
 P1A #25     P      C5A #26     CR     C6A #27     CR     C3A #28     CR  
 H10A #29    HC     H11A #30    HC     H12A #31    HC     H13A #32    HC  
 H14A #33    HC     H15A #34    HC     C4A #35     CR     H5A #36     HC  
 H6A #37     HC     H7A #38     HC     H8A #39     HC     H9A #40     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.413    N1 #2     -0.928    N2 #3     -0.928    C1 #4      0.718
 C2 #5      0.718    C3 #6      0.167    C4 #7      0.000    C5 #8      0.503
 C6 #9      0.503    H1 #10     0.450    H2 #11     0.450    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000    H10 #19    0.000    H11 #20    0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000    H15 #24    0.000
 P1A #25   -0.413    C5A #26    0.503    C6A #27    0.503    C3A #28    0.167
 H10A #29   0.000    H11A #30   0.000    H12A #31   0.000    H13A #32   0.000
 H14A #33   0.000    H15A #34   0.000    C4A #35    0.000    H5A #36    0.000
 H6A #37    0.000    H7A #38    0.000    H8A #39    0.000    H9A #40    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    N1 #2      1.000    N2 #3      1.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000    H9 #18     0.000    H10 #19    0.000    H11 #20    0.000
 H12 #21    0.000    H13 #22    0.000    H14 #23    0.000    H15 #24    0.000
 P1A #25    0.000    C5A #26    0.000    C6A #27    0.000    C3A #28    0.000
 H10A #29   0.000    H11A #30   0.000    H12A #31   0.000    H13A #32   0.000
 H14A #33   0.000    H15A #34   0.000    C4A #35    0.000    H5A #36    0.000
 H6A #37    0.000    H7A #38    0.000    H8A #39    0.000    H9A #40    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -32.59558
 
 Bond Stretching          2.35279
 Angle Bending            8.65237
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.10436
 Bond Torsion
     Rotatable Bonds     -4.83434
     Ring Bonds           6.69972
     Total Torsion        1.86538
 Nonbonded
     vdW Repulsion       59.21615
     vdW Attraction     -38.29098
     Net vdW             20.92517
 Electrostatic          -66.49564
 
     RMS gradient =  8.43E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      C1 #4         26   20     0      1.894    1.853    0.041     0.289     2.588
 P1 #1      C2 #5         26   20     0      1.887    1.853    0.034     0.198     2.588
 P1 #1      C3 #6         26    1     0      1.857    1.830    0.027     0.139     2.790
 N1 #2      C1 #4         34   20     0      1.483    1.460    0.023     0.154     4.171
 N1 #2      C5 #8         34    1     0      1.506    1.480    0.026     0.183     3.844
 N1 #2      H1 #10        34   36     0      1.028    1.028    0.000     0.000     6.163
 N1 #2      C5A #26       34    1     0      1.506    1.480    0.026     0.183     3.844
 N2 #3      C2 #5         34   20     0      1.478    1.460    0.018     0.091     4.171
 N2 #3      C6 #9         34    1     0      1.508    1.480    0.028     0.209     3.844
 N2 #3      H2 #11        34   36     0      1.028    1.028    0.000     0.000     6.163
 N2 #3      C6A #27       34    1     0      1.508    1.480    0.028     0.209     3.844
 C1 #4      H3 #12        20    5     0      1.093    1.093    0.000     0.000     4.852
 C1 #4      P1A #25       20   26     0      1.894    1.853    0.041     0.289     2.588
 C2 #5      H4 #13        20    5     0      1.094    1.093    0.001     0.001     4.852
 C2 #5      P1A #25       20   26     0      1.887    1.853    0.034     0.198     2.588
 C3 #6      C4 #7          1    1     0      1.517    1.508    0.009     0.026     4.258
 C3 #6      H5 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #6      H6 #15         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #7      H7 #16         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #7      H8 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #7      H9 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H10 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #8      H11 #20        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C5 #8      H12 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #9      H13 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #9      H14 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #9      H15 #24        1    5     0      1.092    1.093   -0.001     0.000     4.766
 P1A #25    C3A #28       26    1     0      1.857    1.830    0.027     0.139     2.790
 C5A #26    H10A #29       1    5     0      1.094    1.093    0.001     0.000     4.766
 C5A #26    H11A #30       1    5     0      1.092    1.093   -0.001     0.001     4.766
 C5A #26    H12A #31       1    5     0      1.094    1.093    0.001     0.000     4.766
 C6A #27    H13A #32       1    5     0      1.094    1.093    0.001     0.000     4.766
 C6A #27    H14A #33       1    5     0      1.094    1.093    0.001     0.000     4.766
 C6A #27    H15A #34       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3A #28    C4A #35        1    1     0      1.517    1.508    0.009     0.026     4.258
 C3A #28    H5A #36        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3A #28    H6A #37        1    5     0      1.096    1.093    0.003     0.002     4.766
 C4A #35    H7A #38        1    5     0      1.095    1.093    0.002     0.002     4.766
 C4A #35    H8A #39        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4A #35    H9A #40        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.3528


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C2    20   26   20    4      84.450     83.624      0.826      0.019      1.252
 C1   P1 #1      C3    20   26    1    0     101.129     98.171      2.958      0.202      1.075
 C2   P1 #1      C3    20   26    1    0      98.280     98.171      0.109      0.000      1.075
 C1   N1 #2      C5    20   34    1    0     110.295    106.135      4.160      0.442      1.201
 C1   N1 #2      H1    20   34   36    0     110.128    112.526     -2.398      0.085      0.665
 C1   N1 #2      C5A   20   34    1    0     110.294    106.135      4.159      0.442      1.201
 C5   N1 #2      H1     1   34   36    0     108.130    111.206     -3.076      0.122      0.576
 C5   N1 #2      C5A    1   34    1    0     109.810    112.251     -2.441      0.114      0.862
 H1   N1 #2      C5A   36   34    1    0     108.129    111.206     -3.077      0.122      0.576
 C2   N2 #3      C6    20   34    1    0     109.905    106.135      3.770      0.364      1.201
 C2   N2 #3      H2    20   34   36    0     110.410    112.526     -2.116      0.066      0.665
 C2   N2 #3      C6A   20   34    1    0     109.905    106.135      3.770      0.364      1.201
 C6   N2 #3      H2     1   34   36    0     108.266    111.206     -2.940      0.111      0.576
 C6   N2 #3      C6A    1   34    1    0     110.056    112.251     -2.195      0.092      0.862
 H2   N2 #3      C6A   36   34    1    0     108.266    111.206     -2.940      0.111      0.576
 P1   C1 #4      N1    26   20   34    0     113.000    113.805     -0.805      0.012      0.843
 P1   C1 #4      H3    26   20    5    0     111.825    109.722      2.103      0.045      0.472
 P1   C1 #4      P1A   26   20   26    4      88.440     96.811     -8.371      1.283      0.789
 N1   C1 #4      H3    34   20    5    0     115.713    112.000      3.713      0.195      0.661
 N1   C1 #4      P1A   34   20   26    0     113.000    113.805     -0.805      0.012      0.843
 H3   C1 #4      P1A    5   20   26    0     111.825    109.722      2.103      0.045      0.472
 P1   C2 #5      N2    26   20   34    0     114.081    113.805      0.276      0.001      0.843
 P1   C2 #5      H4    26   20    5    0     111.086    109.722      1.364      0.019      0.472
 P1   C2 #5      P1A   26   20   26    4      88.873     96.811     -7.938      1.150      0.789
 N2   C2 #5      H4    34   20    5    0     114.893    112.000      2.893      0.119      0.661
 N2   C2 #5      P1A   34   20   26    0     114.080    113.805      0.275      0.001      0.843
 H4   C2 #5      P1A    5   20   26    0     111.086    109.722      1.364      0.019      0.472
 P1   C3 #6      C4    26    1    1    0     112.797    109.879      2.918      0.152      0.833
 P1   C3 #6      H5    26    1    5    0     110.894    111.172     -0.278      0.001      0.466
 P1   C3 #6      H6    26    1    5    0     107.684    111.172     -3.488      0.127      0.466
 C4   C3 #6      H5     1    1    5    0     109.601    110.549     -0.948      0.013      0.636
 C4   C3 #6      H6     1    1    5    0     108.627    110.549     -1.922      0.052      0.636
 H5   C3 #6      H6     5    1    5    0     107.028    108.836     -1.808      0.037      0.516
 C3   C4 #7      H7     1    1    5    0     109.958    110.549     -0.591      0.005      0.636
 C3   C4 #7      H8     1    1    5    0     111.532    110.549      0.983      0.013      0.636
 C3   C4 #7      H9     1    1    5    0     111.775    110.549      1.226      0.021      0.636
 H7   C4 #7      H8     5    1    5    0     107.358    108.836     -1.478      0.025      0.516
 H7   C4 #7      H9     5    1    5    0     107.824    108.836     -1.012      0.012      0.516
 H8   C4 #7      H9     5    1    5    0     108.219    108.836     -0.617      0.004      0.516
 N1   C5 #8      H10   34    1    5    0     109.023    106.224      2.799      0.147      0.872
 N1   C5 #8      H11   34    1    5    0     109.168    106.224      2.944      0.162      0.872
 N1   C5 #8      H12   34    1    5    0     107.922    106.224      1.698      0.054      0.872
 H10  C5 #8      H11    5    1    5    0     111.875    108.836      3.039      0.102      0.516
 H10  C5 #8      H12    5    1    5    0     110.394    108.836      1.558      0.027      0.516
 H11  C5 #8      H12    5    1    5    0     108.370    108.836     -0.466      0.002      0.516
 N2   C6 #9      H13   34    1    5    0     109.044    106.224      2.820      0.149      0.872
 N2   C6 #9      H14   34    1    5    0     107.865    106.224      1.641      0.051      0.872
 N2   C6 #9      H15   34    1    5    0     109.203    106.224      2.979      0.166      0.872
 H13  C6 #9      H14    5    1    5    0     110.527    108.836      1.691      0.032      0.516
 H13  C6 #9      H15    5    1    5    0     111.493    108.836      2.657      0.078      0.516
 H14  C6 #9      H15    5    1    5    0     108.630    108.836     -0.206      0.000      0.516
 C1   P1A #25    C2    20   26   20    4      84.450     83.624      0.826      0.019      1.252
 C1   P1A #25    C3A   20   26    1    0     101.129     98.171      2.958      0.202      1.075
 C2   P1A #25    C3A   20   26    1    0      98.280     98.171      0.109      0.000      1.075
 N1   C5A #26    H10A  34    1    5    0     109.023    106.224      2.799      0.147      0.872
 N1   C5A #26    H11A  34    1    5    0     109.168    106.224      2.944      0.162      0.872
 N1   C5A #26    H12A  34    1    5    0     107.922    106.224      1.698      0.054      0.872
 H10A C5A #26    H11A   5    1    5    0     111.875    108.836      3.039      0.102      0.516
 H10A C5A #26    H12A   5    1    5    0     110.394    108.836      1.558      0.027      0.516
 H11A C5A #26    H12A   5    1    5    0     108.369    108.836     -0.467      0.002      0.516
 N2   C6A #27    H13A  34    1    5    0     109.044    106.224      2.820      0.149      0.872
 N2   C6A #27    H14A  34    1    5    0     107.865    106.224      1.641      0.051      0.872
 N2   C6A #27    H15A  34    1    5    0     109.203    106.224      2.979      0.166      0.872
 H13A C6A #27    H14A   5    1    5    0     110.527    108.836      1.691      0.032      0.516
 H13A C6A #27    H15A   5    1    5    0     111.492    108.836      2.656      0.078      0.516
 H14A C6A #27    H15A   5    1    5    0     108.630    108.836     -0.206      0.000      0.516
 P1A  C3A #28    C4A   26    1    1    0     112.797    109.879      2.918      0.152      0.833
 P1A  C3A #28    H5A   26    1    5    0     110.894    111.172     -0.278      0.001      0.466
 P1A  C3A #28    H6A   26    1    5    0     107.684    111.172     -3.488      0.127      0.466
 C4A  C3A #28    H5A    1    1    5    0     109.601    110.549     -0.948      0.013      0.636
 C4A  C3A #28    H6A    1    1    5    0     108.627    110.549     -1.922      0.052      0.636
 H5A  C3A #28    H6A    5    1    5    0     107.028    108.836     -1.808      0.037      0.516
 C3A  C4A #35    H7A    1    1    5    0     109.959    110.549     -0.590      0.005      0.636
 C3A  C4A #35    H8A    1    1    5    0     111.532    110.549      0.983      0.013      0.636
 C3A  C4A #35    H9A    1    1    5    0     111.775    110.549      1.226      0.021      0.636
 H7A  C4A #35    H8A    5    1    5    0     107.358    108.836     -1.478      0.025      0.516
 H7A  C4A #35    H9A    5    1    5    0     107.824    108.836     -1.012      0.012      0.516
 H8A  C4A #35    H9A    5    1    5    0     108.218    108.836     -0.618      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.6524


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C2    20   26   20    4      84.450      0.826      0.041      0.026      0.300
 C2   P1 #1      C1    20   26   20    4      84.450      0.826      0.034      0.021      0.300
 C1   P1 #1      C3    20   26    1    0     101.129      2.958      0.041      0.091      0.300
 C3   P1 #1      C1     1   26   20    0     101.129      2.958      0.027      0.060      0.300
 C2   P1 #1      C3    20   26    1    0      98.280      0.109      0.034      0.003      0.300
 C3   P1 #1      C2     1   26   20    0      98.280      0.109      0.027      0.002      0.300
 C1   N1 #2      C5    20   34    1    0     110.295      4.160      0.023      0.073      0.300
 C5   N1 #2      C1     1   34   20    0     110.295      4.160      0.026      0.083      0.300
 C1   N1 #2      H1    20   34   36    0     110.128     -2.398      0.023     -0.042      0.300
 H1   N1 #2      C1    36   34   20    0     110.128     -2.398      0.000      0.000      0.100
 C1   N1 #2      C5A   20   34    1    0     110.294      4.159      0.023      0.073      0.300
 C5A  N1 #2      C1     1   34   20    0     110.294      4.159      0.026      0.083      0.300
 C5   N1 #2      H1     1   34   36    0     108.130     -3.076      0.026     -0.033      0.160
 H1   N1 #2      C5    36   34    1    0     108.130     -3.076      0.000      0.000     -0.009
 C5   N1 #2      C5A    1   34    1    0     109.810     -2.441      0.026     -0.033      0.202
 C5A  N1 #2      C5     1   34    1    0     109.810     -2.441      0.026     -0.033      0.202
 H1   N1 #2      C5A   36   34    1    0     108.129     -3.077      0.000      0.000     -0.009
 C5A  N1 #2      H1     1   34   36    0     108.129     -3.077      0.026     -0.033      0.160
 C2   N2 #3      C6    20   34    1    0     109.905      3.770      0.018      0.050      0.300
 C6   N2 #3      C2     1   34   20    0     109.905      3.770      0.028      0.080      0.300
 C2   N2 #3      H2    20   34   36    0     110.410     -2.116      0.018     -0.028      0.300
 H2   N2 #3      C2    36   34   20    0     110.410     -2.116      0.000      0.000      0.100
 C2   N2 #3      C6A   20   34    1    0     109.905      3.770      0.018      0.050      0.300
 C6A  N2 #3      C2     1   34   20    0     109.905      3.770      0.028      0.080      0.300
 C6   N2 #3      H2     1   34   36    0     108.266     -2.940      0.028     -0.033      0.160
 H2   N2 #3      C6    36   34    1    0     108.266     -2.940      0.000      0.000     -0.009
 C6   N2 #3      C6A    1   34    1    0     110.056     -2.195      0.028     -0.031      0.202
 C6A  N2 #3      C6     1   34    1    0     110.056     -2.195      0.028     -0.031      0.202
 H2   N2 #3      C6A   36   34    1    0     108.266     -2.940      0.000      0.000     -0.009
 C6A  N2 #3      H2     1   34   36    0     108.266     -2.940      0.028     -0.033      0.160
 P1   C1 #4      N1    26   20   34    0     113.000     -0.805      0.041     -0.041      0.500
 N1   C1 #4      P1    34   20   26    0     113.000     -0.805      0.023     -0.014      0.300
 P1   C1 #4      H3    26   20    5    0     111.825      2.103      0.041      0.076      0.350
 H3   C1 #4      P1     5   20   26    0     111.825      2.103      0.000      0.000      0.050
 P1   C1 #4      P1A   26   20   26    4      88.440     -8.371      0.041     -0.431      0.500
 P1A  C1 #4      P1    26   20   26    4      88.440     -8.371      0.041     -0.431      0.500
 N1   C1 #4      H3    34   20    5    0     115.713      3.713      0.023      0.065      0.300
 H3   C1 #4      N1     5   20   34    0     115.713      3.713      0.000      0.000      0.100
 N1   C1 #4      P1A   34   20   26    0     113.000     -0.805      0.023     -0.014      0.300
 P1A  C1 #4      N1    26   20   34    0     113.000     -0.805      0.041     -0.041      0.500
 H3   C1 #4      P1A    5   20   26    0     111.825      2.103      0.000      0.000      0.050
 P1A  C1 #4      H3    26   20    5    0     111.825      2.103      0.041      0.076      0.350
 P1   C2 #5      N2    26   20   34    0     114.081      0.276      0.034      0.012      0.500
 N2   C2 #5      P1    34   20   26    0     114.081      0.276      0.018      0.004      0.300
 P1   C2 #5      H4    26   20    5    0     111.086      1.364      0.034      0.040      0.350
 H4   C2 #5      P1     5   20   26    0     111.086      1.364      0.001      0.000      0.050
 P1   C2 #5      P1A   26   20   26    4      88.873     -7.938      0.034     -0.336      0.500
 P1A  C2 #5      P1    26   20   26    4      88.873     -7.938      0.034     -0.336      0.500
 N2   C2 #5      H4    34   20    5    0     114.893      2.893      0.018      0.039      0.300
 H4   C2 #5      N2     5   20   34    0     114.893      2.893      0.001      0.001      0.100
 N2   C2 #5      P1A   34   20   26    0     114.080      0.275      0.018      0.004      0.300
 P1A  C2 #5      N2    26   20   34    0     114.080      0.275      0.034      0.012      0.500
 H4   C2 #5      P1A    5   20   26    0     111.086      1.364      0.001      0.000      0.050
 P1A  C2 #5      H4    26   20    5    0     111.086      1.364      0.034      0.040      0.350
 P1   C3 #6      C4    26    1    1    0     112.797      2.918      0.027      0.099      0.500
 C4   C3 #6      P1     1    1   26    0     112.797      2.918      0.009      0.020      0.300
 P1   C3 #6      H5    26    1    5    0     110.894     -0.278      0.027     -0.007      0.350
 H5   C3 #6      P1     5    1   26    0     110.894     -0.278      0.002      0.000      0.050
 P1   C3 #6      H6    26    1    5    0     107.684     -3.488      0.027     -0.083      0.350
 H6   C3 #6      P1     5    1   26    0     107.684     -3.488      0.003     -0.001      0.050
 C4   C3 #6      H5     1    1    5    0     109.601     -0.948      0.009     -0.005      0.227
 H5   C3 #6      C4     5    1    1    0     109.601     -0.948      0.002      0.000      0.070
 C4   C3 #6      H6     1    1    5    0     108.627     -1.922      0.009     -0.010      0.227
 H6   C3 #6      C4     5    1    1    0     108.627     -1.922      0.003     -0.001      0.070
 H5   C3 #6      H6     5    1    5    0     107.028     -1.808      0.002     -0.001      0.115
 H6   C3 #6      H5     5    1    5    0     107.028     -1.808      0.003     -0.001      0.115
 C3   C4 #7      H7     1    1    5    0     109.958     -0.591      0.009     -0.003      0.227
 H7   C4 #7      C3     5    1    1    0     109.958     -0.591      0.002      0.000      0.070
 C3   C4 #7      H8     1    1    5    0     111.532      0.983      0.009      0.005      0.227
 H8   C4 #7      C3     5    1    1    0     111.532      0.983      0.001      0.000      0.070
 C3   C4 #7      H9     1    1    5    0     111.775      1.226      0.009      0.007      0.227
 H9   C4 #7      C3     5    1    1    0     111.775      1.226      0.002      0.000      0.070
 H7   C4 #7      H8     5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 H8   C4 #7      H7     5    1    5    0     107.358     -1.478      0.001      0.000      0.115
 H7   C4 #7      H9     5    1    5    0     107.824     -1.012      0.002     -0.001      0.115
 H9   C4 #7      H7     5    1    5    0     107.824     -1.012      0.002     -0.001      0.115
 H8   C4 #7      H9     5    1    5    0     108.219     -0.617      0.001      0.000      0.115
 H9   C4 #7      H8     5    1    5    0     108.219     -0.617      0.002      0.000      0.115
 N1   C5 #8      H10   34    1    5    0     109.023      2.799      0.026      0.064      0.342
 H10  C5 #8      N1     5    1   34    0     109.023      2.799      0.001      0.000     -0.003
 N1   C5 #8      H11   34    1    5    0     109.168      2.944      0.026      0.067      0.342
 H11  C5 #8      N1     5    1   34    0     109.168      2.944     -0.001      0.000     -0.003
 N1   C5 #8      H12   34    1    5    0     107.922      1.698      0.026      0.039      0.342
 H12  C5 #8      N1     5    1   34    0     107.922      1.698      0.001      0.000     -0.003
 H10  C5 #8      H11    5    1    5    0     111.875      3.039      0.001      0.000      0.115
 H11  C5 #8      H10    5    1    5    0     111.875      3.039     -0.001     -0.001      0.115
 H10  C5 #8      H12    5    1    5    0     110.394      1.558      0.001      0.000      0.115
 H12  C5 #8      H10    5    1    5    0     110.394      1.558      0.001      0.000      0.115
 H11  C5 #8      H12    5    1    5    0     108.370     -0.466     -0.001      0.000      0.115
 H12  C5 #8      H11    5    1    5    0     108.370     -0.466      0.001      0.000      0.115
 N2   C6 #9      H13   34    1    5    0     109.044      2.820      0.028      0.068      0.342
 H13  C6 #9      N2     5    1   34    0     109.044      2.820      0.001      0.000     -0.003
 N2   C6 #9      H14   34    1    5    0     107.865      1.641      0.028      0.040      0.342
 H14  C6 #9      N2     5    1   34    0     107.865      1.641      0.001      0.000     -0.003
 N2   C6 #9      H15   34    1    5    0     109.203      2.979      0.028      0.072      0.342
 H15  C6 #9      N2     5    1   34    0     109.203      2.979     -0.001      0.000     -0.003
 H13  C6 #9      H14    5    1    5    0     110.527      1.691      0.001      0.000      0.115
 H14  C6 #9      H13    5    1    5    0     110.527      1.691      0.001      0.000      0.115
 H13  C6 #9      H15    5    1    5    0     111.493      2.657      0.001      0.001      0.115
 H15  C6 #9      H13    5    1    5    0     111.493      2.657     -0.001     -0.001      0.115
 H14  C6 #9      H15    5    1    5    0     108.630     -0.206      0.001      0.000      0.115
 H15  C6 #9      H14    5    1    5    0     108.630     -0.206     -0.001      0.000      0.115
 C1   P1A #25    C2    20   26   20    4      84.450      0.826      0.041      0.026      0.300
 C2   P1A #25    C1    20   26   20    4      84.450      0.826      0.034      0.021      0.300
 C1   P1A #25    C3A   20   26    1    0     101.129      2.958      0.041      0.091      0.300
 C3A  P1A #25    C1     1   26   20    0     101.129      2.958      0.027      0.060      0.300
 C2   P1A #25    C3A   20   26    1    0      98.280      0.109      0.034      0.003      0.300
 C3A  P1A #25    C2     1   26   20    0      98.280      0.109      0.027      0.002      0.300
 N1   C5A #26    H10A  34    1    5    0     109.023      2.799      0.026      0.064      0.342
 H10A C5A #26    N1     5    1   34    0     109.023      2.799      0.001      0.000     -0.003
 N1   C5A #26    H11A  34    1    5    0     109.168      2.944      0.026      0.067      0.342
 H11A C5A #26    N1     5    1   34    0     109.168      2.944     -0.001      0.000     -0.003
 N1   C5A #26    H12A  34    1    5    0     107.922      1.698      0.026      0.039      0.342
 H12A C5A #26    N1     5    1   34    0     107.922      1.698      0.001      0.000     -0.003
 H10A C5A #26    H11A   5    1    5    0     111.875      3.039      0.001      0.000      0.115
 H11A C5A #26    H10A   5    1    5    0     111.875      3.039     -0.001     -0.001      0.115
 H10A C5A #26    H12A   5    1    5    0     110.394      1.558      0.001      0.000      0.115
 H12A C5A #26    H10A   5    1    5    0     110.394      1.558      0.001      0.000      0.115
 H11A C5A #26    H12A   5    1    5    0     108.369     -0.467     -0.001      0.000      0.115
 H12A C5A #26    H11A   5    1    5    0     108.369     -0.467      0.001      0.000      0.115
 N2   C6A #27    H13A  34    1    5    0     109.044      2.820      0.028      0.068      0.342
 H13A C6A #27    N2     5    1   34    0     109.044      2.820      0.001      0.000     -0.003
 N2   C6A #27    H14A  34    1    5    0     107.865      1.641      0.028      0.040      0.342
 H14A C6A #27    N2     5    1   34    0     107.865      1.641      0.001      0.000     -0.003
 N2   C6A #27    H15A  34    1    5    0     109.203      2.979      0.028      0.072      0.342
 H15A C6A #27    N2     5    1   34    0     109.203      2.979     -0.001      0.000     -0.003
 H13A C6A #27    H14A   5    1    5    0     110.527      1.691      0.001      0.000      0.115
 H14A C6A #27    H13A   5    1    5    0     110.527      1.691      0.001      0.000      0.115
 H13A C6A #27    H15A   5    1    5    0     111.492      2.656      0.001      0.001      0.115
 H15A C6A #27    H13A   5    1    5    0     111.492      2.656     -0.001     -0.001      0.115
 H14A C6A #27    H15A   5    1    5    0     108.630     -0.206      0.001      0.000      0.115
 H15A C6A #27    H14A   5    1    5    0     108.630     -0.206     -0.001      0.000      0.115
 P1A  C3A #28    C4A   26    1    1    0     112.797      2.918      0.027      0.099      0.500
 C4A  C3A #28    P1A    1    1   26    0     112.797      2.918      0.009      0.020      0.300
 P1A  C3A #28    H5A   26    1    5    0     110.894     -0.278      0.027     -0.007      0.350
 H5A  C3A #28    P1A    5    1   26    0     110.894     -0.278      0.002      0.000      0.050
 P1A  C3A #28    H6A   26    1    5    0     107.684     -3.488      0.027     -0.083      0.350
 H6A  C3A #28    P1A    5    1   26    0     107.684     -3.488      0.003     -0.001      0.050
 C4A  C3A #28    H5A    1    1    5    0     109.601     -0.948      0.009     -0.005      0.227
 H5A  C3A #28    C4A    5    1    1    0     109.601     -0.948      0.002      0.000      0.070
 C4A  C3A #28    H6A    1    1    5    0     108.627     -1.922      0.009     -0.010      0.227
 H6A  C3A #28    C4A    5    1    1    0     108.627     -1.922      0.003     -0.001      0.070
 H5A  C3A #28    H6A    5    1    5    0     107.028     -1.808      0.002     -0.001      0.115
 H6A  C3A #28    H5A    5    1    5    0     107.028     -1.808      0.003     -0.001      0.115
 C3A  C4A #35    H7A    1    1    5    0     109.959     -0.590      0.009     -0.003      0.227
 H7A  C4A #35    C3A    5    1    1    0     109.959     -0.590      0.002      0.000      0.070
 C3A  C4A #35    H8A    1    1    5    0     111.532      0.983      0.009      0.005      0.227
 H8A  C4A #35    C3A    5    1    1    0     111.532      0.983      0.001      0.000      0.070
 C3A  C4A #35    H9A    1    1    5    0     111.775      1.226      0.009      0.007      0.227
 H9A  C4A #35    C3A    5    1    1    0     111.775      1.226      0.002      0.000      0.070
 H7A  C4A #35    H8A    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 H8A  C4A #35    H7A    5    1    5    0     107.358     -1.478      0.001      0.000      0.115
 H7A  C4A #35    H9A    5    1    5    0     107.824     -1.012      0.002     -0.001      0.115
 H9A  C4A #35    H7A    5    1    5    0     107.824     -1.012      0.002     -0.001      0.115
 H8A  C4A #35    H9A    5    1    5    0     108.218     -0.618      0.001      0.000      0.115
 H9A  C4A #35    H8A    5    1    5    0     108.218     -0.618      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1044


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   P1   C2   C3 #6         20 26 20  1        76.675       0.000      0.000
 C1   P1   C3   C2 #5         20 26  1 20       -80.780       0.000      0.000
 C2   P1   C3   C1 #4         20 26  1 20        78.159       0.000      0.000
 C1   P1A  C2   C3A #28       20 26 20  1       -76.675       0.000      0.000
 C1   P1A  C3A  C2 #5         20 26  1 20        80.780       0.000      0.000
 C2   P1A  C3A  C1 #4         20 26  1 20       -78.159       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #4      N1 #2      C5       26  20  34   1     0     -70.010     0.013   0.000   0.000   0.198
 P1   C1 #4      N1 #2      H1       26  20  34  36     0      49.257     0.015   0.000   0.000   0.198
 P1   C1 #4      N1 #2      C5A      26  20  34   1     0     168.523     0.017   0.000   0.000   0.198
 P1   C1 #4      P1A #25    C2       26  20  26  20     4      27.507     0.212   0.000   0.000   0.376
 P1   C1 #4      P1A #25    C3A      26  20  26   1     0     124.881     0.370   0.000   0.000   0.376
 P1   C2 #5      N2 #3      C6       26  20  34   1     0    -169.440     0.015   0.000   0.000   0.198
 P1   C2 #5      N2 #3      H2       26  20  34  36     0     -50.072     0.013   0.000   0.000   0.198
 P1   C2 #5      N2 #3      C6A      26  20  34   1     0      69.295     0.011   0.000   0.000   0.198
 P1   C2 #5      P1A #25    C1       26  20  26  20     4     -27.617     0.211   0.000   0.000   0.376
 P1   C2 #5      P1A #25    C3A      26  20  26   1     0    -128.094     0.359   0.000   0.000   0.376
 P1   C3 #6      C4 #7      H7       26   1   1   5     0    -174.218     0.007   0.000   0.000   0.300
 P1   C3 #6      C4 #7      H8       26   1   1   5     0      66.802     0.009   0.000   0.000   0.300
 P1   C3 #6      C4 #7      H9       26   1   1   5     0     -54.499     0.006   0.000   0.000   0.300
 N1   C1 #4      P1 #1      C2       34  20  26  20     0    -141.904     0.265   0.000   0.000   0.376
 N1   C1 #4      P1 #1      C3       34  20  26   1     0     120.722     0.376   0.000   0.000   0.376
 N1   C1 #4      P1A #25    C2       34  20  26  20     0     141.904     0.265   0.000   0.000   0.376
 N1   C1 #4      P1A #25    C3A      34  20  26   1     0    -120.722     0.376   0.000   0.000   0.376
 N2   C2 #5      P1 #1      C1       34  20  26  20     0     143.607     0.250   0.000   0.000   0.376
 N2   C2 #5      P1 #1      C3       34  20  26   1     0    -115.916     0.372   0.000   0.000   0.376
 N2   C2 #5      P1A #25    C1       34  20  26  20     0    -143.608     0.250   0.000   0.000   0.376
 N2   C2 #5      P1A #25    C3A      34  20  26   1     0     115.916     0.372   0.000   0.000   0.376
 C1   P1 #1      C2 #5      H4       20  26  20   5     0     -84.597     0.136   0.000   0.000   0.376
 C1   P1 #1      C2 #5      P1A      20  26  20  26     4      27.618     0.211   0.000   0.000   0.376
 C1   P1 #1      C3 #6      C4       20  26   1   1     0     -88.032     0.202   0.000   0.000   0.450
 C1   P1 #1      C3 #6      H5       20  26   1   5     0      35.332     0.163   0.000   0.000   0.450
 C1   P1 #1      C3 #6      H6       20  26   1   5     0     152.122     0.200   0.000   0.000   0.450
 C1   N1 #2      C5 #8      H10      20  34   1   5     0     -54.947     0.004   0.000   0.000   0.250
 C1   N1 #2      C5 #8      H11      20  34   1   5     0      67.538     0.010   0.000   0.000   0.250
 C1   N1 #2      C5 #8      H12      20  34   1   5     0    -174.875     0.004   0.000   0.000   0.250
 C1   N1 #2      C5A #26    H10A     20  34   1   5     0      54.947     0.004   0.000   0.000   0.250
 C1   N1 #2      C5A #26    H11A     20  34   1   5     0     -67.538     0.010   0.000   0.000   0.250
 C1   N1 #2      C5A #26    H12A     20  34   1   5     0     174.875     0.004   0.000   0.000   0.250
 C1   P1A #25    C2 #5      H4       20  26  20   5     0      84.597     0.136   0.000   0.000   0.376
 C1   P1A #25    C3A #28    C4A      20  26   1   1     0      88.032     0.202   0.000   0.000   0.450
 C1   P1A #25    C3A #28    H5A      20  26   1   5     0     -35.332     0.163   0.000   0.000   0.450
 C1   P1A #25    C3A #28    H6A      20  26   1   5     0    -152.122     0.200   0.000   0.000   0.450
 C2   P1 #1      C1 #4      H3       20  26  20   5     0      85.430     0.143   0.000   0.000   0.376
 C2   P1 #1      C1 #4      P1A      20  26  20  26     4     -27.507     0.212   0.000   0.000   0.376
 C2   P1 #1      C3 #6      C4       20  26   1   1     0    -173.962     0.011   0.000   0.000   0.450
 C2   P1 #1      C3 #6      H5       20  26   1   5     0     -50.598     0.027   0.000   0.000   0.450
 C2   P1 #1      C3 #6      H6       20  26   1   5     0      66.192     0.012   0.000   0.000   0.450
 C2   N2 #3      C6 #9      H13      20  34   1   5     0     -54.985     0.004   0.000   0.000   0.250
 C2   N2 #3      C6 #9      H14      20  34   1   5     0    -175.051     0.004   0.000   0.000   0.250
 C2   N2 #3      C6 #9      H15      20  34   1   5     0      67.065     0.008   0.000   0.000   0.250
 C2   N2 #3      C6A #27    H13A     20  34   1   5     0      54.985     0.004   0.000   0.000   0.250
 C2   N2 #3      C6A #27    H14A     20  34   1   5     0     175.052     0.004   0.000   0.000   0.250
 C2   N2 #3      C6A #27    H15A     20  34   1   5     0     -67.065     0.008   0.000   0.000   0.250
 C2   P1A #25    C1 #4      H3       20  26  20   5     0     -85.430     0.143   0.000   0.000   0.376
 C2   P1A #25    C3A #28    C4A      20  26   1   1     0     173.962     0.011   0.000   0.000   0.450
 C2   P1A #25    C3A #28    H5A      20  26   1   5     0      50.598     0.027   0.000   0.000   0.450
 C2   P1A #25    C3A #28    H6A      20  26   1   5     0     -66.192     0.012   0.000   0.000   0.450
 C3   P1 #1      C1 #4      H3        1  26  20   5     0     -11.944     0.340   0.000   0.000   0.376
 C3   P1 #1      C1 #4      P1A       1  26  20  26     0    -124.881     0.370   0.000   0.000   0.376
 C3   P1 #1      C2 #5      H4        1  26  20   5     0      15.879     0.315   0.000   0.000   0.376
 C3   P1 #1      C2 #5      P1A       1  26  20  26     0     128.094     0.359   0.000   0.000   0.376
 C5   N1 #2      C1 #4      H3        1  34  20   5     0      60.733     0.000   0.000   0.000   0.198
 C5   N1 #2      C1 #4      P1A       1  34  20  26     0    -168.523     0.017   0.000   0.000   0.198
 C5   N1 #2      C5A #26    H10A      1  34   1   5     0     -66.807     0.008   0.000   0.000   0.247
 C5   N1 #2      C5A #26    H11A      1  34   1   5     0     170.707     0.014   0.000   0.000   0.247
 C5   N1 #2      C5A #26    H12A      1  34   1   5     0      53.121     0.008   0.000   0.000   0.247
 C6   N2 #3      C2 #5      H4        1  34  20   5     0      60.633     0.000   0.000   0.000   0.198
 C6   N2 #3      C2 #5      P1A       1  34  20  26     0     -69.294     0.011   0.000   0.000   0.198
 C6   N2 #3      C6A #27    H13A      1  34   1   5     0     -66.191     0.006   0.000   0.000   0.247
 C6   N2 #3      C6A #27    H14A      1  34   1   5     0      53.876     0.006   0.000   0.000   0.247
 C6   N2 #3      C6A #27    H15A      1  34   1   5     0     171.760     0.011   0.000   0.000   0.247
 H1   N1 #2      C1 #4      H3       36  34  20   5     0     180.000     0.000   0.000   0.000   0.198
 H1   N1 #2      C1 #4      P1A      36  34  20  26     0     -49.256     0.015   0.000   0.000   0.198
 H1   N1 #2      C5 #8      H10      36  34   1   5     0    -175.421     0.004   0.000   0.000   0.259
 H1   N1 #2      C5 #8      H11      36  34   1   5     0     -52.935     0.009   0.000   0.000   0.259
 H1   N1 #2      C5 #8      H12      36  34   1   5     0      64.651     0.004   0.000   0.000   0.259
 H1   N1 #2      C5A #26    H10A     36  34   1   5     0     175.420     0.004   0.000   0.000   0.259
 H1   N1 #2      C5A #26    H11A     36  34   1   5     0      52.935     0.009   0.000   0.000   0.259
 H1   N1 #2      C5A #26    H12A     36  34   1   5     0     -64.652     0.004   0.000   0.000   0.259
 H2   N2 #3      C2 #5      H4       36  34  20   5     0     180.000     0.000   0.000   0.000   0.198
 H2   N2 #3      C2 #5      P1A      36  34  20  26     0      50.073     0.013   0.000   0.000   0.198
 H2   N2 #3      C6 #9      H13      36  34   1   5     0    -175.654     0.003   0.000   0.000   0.259
 H2   N2 #3      C6 #9      H14      36  34   1   5     0      64.279     0.003   0.000   0.000   0.259
 H2   N2 #3      C6 #9      H15      36  34   1   5     0     -53.604     0.007   0.000   0.000   0.259
 H2   N2 #3      C6A #27    H13A     36  34   1   5     0     175.654     0.003   0.000   0.000   0.259
 H2   N2 #3      C6A #27    H14A     36  34   1   5     0     -64.279     0.003   0.000   0.000   0.259
 H2   N2 #3      C6A #27    H15A     36  34   1   5     0      53.604     0.007   0.000   0.000   0.259
 H3   C1 #4      N1 #2      C5A       5  20  34   1     0     -60.734     0.000   0.000   0.000   0.198
 H3   C1 #4      P1A #25    C3A       5  20  26   1     0      11.944     0.340   0.000   0.000   0.376
 H4   C2 #5      N2 #3      C6A       5  20  34   1     0     -60.633     0.000   0.000   0.000   0.198
 H4   C2 #5      P1A #25    C3A       5  20  26   1     0     -15.879     0.315   0.000   0.000   0.376
 H5   C3 #6      C4 #7      H7        5   1   1   5     0      61.703    -0.865   0.284  -1.386   0.314
 H5   C3 #6      C4 #7      H8        5   1   1   5     0     -57.277    -0.761   0.284  -1.386   0.314
 H5   C3 #6      C4 #7      H9        5   1   1   5     0    -178.578     0.000   0.284  -1.386   0.314
 H6   C3 #6      C4 #7      H7        5   1   1   5     0     -54.917    -0.699   0.284  -1.386   0.314
 H6   C3 #6      C4 #7      H8        5   1   1   5     0    -173.897    -0.007   0.284  -1.386   0.314
 H6   C3 #6      C4 #7      H9        5   1   1   5     0      64.802    -0.927   0.284  -1.386   0.314
 H10  C5 #8      N1 #2      C5A       5   1  34   1     0      66.807     0.008   0.000   0.000   0.247
 H11  C5 #8      N1 #2      C5A       5   1  34   1     0    -170.707     0.014   0.000   0.000   0.247
 H12  C5 #8      N1 #2      C5A       5   1  34   1     0     -53.121     0.008   0.000   0.000   0.247
 H13  C6 #9      N2 #3      C6A       5   1  34   1     0      66.191     0.006   0.000   0.000   0.247
 H14  C6 #9      N2 #3      C6A       5   1  34   1     0     -53.876     0.006   0.000   0.000   0.247
 H15  C6 #9      N2 #3      C6A       5   1  34   1     0    -171.759     0.011   0.000   0.000   0.247
 P1A  C1 #4      N1 #2      C5A      26  20  34   1     0      70.010     0.013   0.000   0.000   0.198
 P1A  C2 #5      N2 #3      C6A      26  20  34   1     0     169.440     0.015   0.000   0.000   0.198
 P1A  C3A #28    C4A #35    H7A      26   1   1   5     0     174.218     0.007   0.000   0.000   0.300
 P1A  C3A #28    C4A #35    H8A      26   1   1   5     0     -66.802     0.009   0.000   0.000   0.300
 P1A  C3A #28    C4A #35    H9A      26   1   1   5     0      54.499     0.006   0.000   0.000   0.300
 H5A  C3A #28    C4A #35    H7A       5   1   1   5     0     -61.703    -0.865   0.284  -1.386   0.314
 H5A  C3A #28    C4A #35    H8A       5   1   1   5     0      57.277    -0.761   0.284  -1.386   0.314
 H5A  C3A #28    C4A #35    H9A       5   1   1   5     0     178.578     0.000   0.284  -1.386   0.314
 H6A  C3A #28    C4A #35    H7A       5   1   1   5     0      54.917    -0.699   0.284  -1.386   0.314
 H6A  C3A #28    C4A #35    H8A       5   1   1   5     0     173.897    -0.007   0.284  -1.386   0.314
 H6A  C3A #28    C4A #35    H9A       5   1   1   5     0     -64.802    -0.927   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.8654


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -50.405    20.925    59.216   -38.291   -66.496    -4.834

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      N2 #3       3.846   -0.069    0.088   -0.157  -42.599  3.914  0.070 
 C2 #5      N1 #2       3.831   -0.069    0.092   -0.161  -42.761  3.914  0.070 
 C3 #6      N1 #2       3.968   -0.069    0.059   -0.128   -9.600  3.914  0.070 
 C3 #6      N2 #3       3.869   -0.070    0.081   -0.151   -9.844  3.914  0.070 
 C4 #7      N1 #2       4.254   -0.057    0.024   -0.081    0.000  3.914  0.070 
 C4 #7      C1 #4       3.624   -0.041    0.192   -0.233    0.000  3.938  0.068 
 C4 #7      C2 #5       4.245   -0.057    0.026   -0.083    0.000  3.938  0.068 
 C5 #8      P1 #1       3.300    1.403    2.750   -1.346  -15.440  4.310  0.119 
 C5 #8      C3 #6       3.946   -0.068    0.066   -0.134    6.977  3.938  0.068 
 C5 #8      C4 #7       3.667   -0.050    0.166   -0.216    0.000  3.938  0.068 
 C6 #9      P1 #1       4.172   -0.115    0.181   -0.295  -12.252  4.310  0.119 
 H1 #10     P1 #1       2.901   -0.028    0.025   -0.052  -15.681  2.875  0.028 
 H2 #11     P1 #1       2.925   -0.027    0.022   -0.050  -15.553  2.875  0.028 
 H3 #12     C2 #5       2.956    0.102    0.303   -0.202    0.000  3.599  0.028 
 H3 #12     C3 #6       2.793    0.271    0.562   -0.290    0.000  3.599  0.028 
 H3 #12     C4 #7       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H3 #12     C5 #8       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H4 #13     C1 #4       2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H4 #13     C3 #6       2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 H4 #13     C6 #9       2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H4 #13     H3 #12      2.947   -0.022    0.024   -0.045    0.000  2.970  0.022 
 H5 #14     C1 #4       2.868    0.178    0.423   -0.245    0.000  3.599  0.028 
 H5 #14     C2 #5       2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H5 #14     H3 #12      2.388    0.118    0.296   -0.178    0.000  2.970  0.022 
 H5 #14     H4 #13      2.427    0.086    0.246   -0.160    0.000  2.970  0.022 
 H6 #15     N2 #3       3.702   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H6 #15     C1 #4       3.808   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H6 #15     C2 #5       3.010    0.068    0.247   -0.179    0.000  3.599  0.028 
 H6 #15     H4 #13      2.797   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H7 #16     P1 #1       3.783   -0.026    0.103   -0.130    0.000  4.087  0.039 
 H7 #16     H5 #14      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H7 #16     H6 #15      2.435    0.081    0.237   -0.157    0.000  2.970  0.022 
 H8 #17     P1 #1       3.091    0.546    1.024   -0.478    0.000  4.087  0.039 
 H8 #17     N1 #2       3.701   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H8 #17     C1 #4       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H8 #17     C5 #8       2.884    0.162    0.398   -0.236    0.000  3.599  0.028 
 H8 #17     H3 #12      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #17     H5 #14      2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H8 #17     H6 #15      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9 #18     P1 #1       2.988    0.841    1.434   -0.593    0.000  4.087  0.039 
 H9 #18     C5 #8       3.832   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H9 #18     H5 #14      3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #18     H6 #15      2.526    0.033    0.156   -0.124    0.000  2.970  0.022 
 H10 #19    P1 #1       3.656   -0.005    0.157   -0.162    0.000  4.087  0.039 
 H10 #19    C1 #4       2.646    0.562    0.972   -0.410    0.000  3.599  0.028 
 H10 #19    C3 #6       3.826   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H10 #19    C4 #7       3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H10 #19    H3 #12      2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H10 #19    H8 #17      2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H11 #20    P1 #1       2.896    1.211    1.936   -0.725    0.000  4.087  0.039 
 H11 #20    C1 #4       2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H11 #20    C3 #6       3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H11 #20    C4 #7       3.063    0.042    0.202   -0.160    0.000  3.599  0.028 
 H11 #20    H1 #10      2.362    0.038    0.164   -0.126    0.000  2.792  0.021 
 H11 #20    H8 #17      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H11 #20    H9 #18      2.969   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H12 #21    P1 #1       4.278   -0.036    0.022   -0.058    0.000  4.087  0.039 
 H12 #21    C1 #4       3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H12 #21    H1 #10      2.418    0.017    0.124   -0.108    0.000  2.792  0.021 
 H13 #22    P1 #1       4.480   -0.031    0.012   -0.043    0.000  4.087  0.039 
 H13 #22    C2 #5       2.638    0.584    1.003   -0.419    0.000  3.599  0.028 
 H13 #22    H4 #13      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H14 #23    C2 #5       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H14 #23    H2 #11      2.418    0.016    0.124   -0.108    0.000  2.792  0.021 
 H15 #24    P1 #1       4.420   -0.033    0.014   -0.047    0.000  4.087  0.039 
 H15 #24    C2 #5       2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H15 #24    H2 #11      2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 P1A #25    C3 #6       3.962   -0.070    0.344   -0.414   -4.278  4.310  0.119 
 P1A #25    C4 #7       5.103   -0.066    0.013   -0.079    0.000  4.310  0.119 
 P1A #25    C5 #8       4.172   -0.115    0.181   -0.295  -12.252  4.310  0.119 
 P1A #25    C6 #9       3.298    1.419    2.771   -1.353  -15.452  4.310  0.119 
 P1A #25    H1 #10      2.901   -0.028    0.025   -0.052  -15.681  2.875  0.028 
 P1A #25    H2 #11      2.925   -0.027    0.022   -0.050  -15.553  2.875  0.028 
 P1A #25    H5 #14      3.866   -0.034    0.079   -0.113    0.000  4.087  0.039 
 P1A #25    H6 #15      4.529   -0.030    0.010   -0.040    0.000  4.087  0.039 
 P1A #25    H10 #19     4.492   -0.031    0.011   -0.042    0.000  4.087  0.039 
 P1A #25    H11 #20     4.420   -0.033    0.014   -0.047    0.000  4.087  0.039 
 P1A #25    H13 #22     3.641   -0.002    0.164   -0.166    0.000  4.087  0.039 
 P1A #25    H14 #23     4.280   -0.036    0.022   -0.058    0.000  4.087  0.039 
 P1A #25    H15 #24     2.892    1.230    1.962   -0.731    0.000  4.087  0.039 
 C5A #26    P1 #1       4.172   -0.115    0.181   -0.295  -12.252  4.310  0.119 
 C5A #26    H3 #12      2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 C5A #26    H10 #19     2.749    0.341    0.663   -0.322    0.000  3.599  0.028 
 C5A #26    H11 #20     3.406   -0.024    0.056   -0.081    0.000  3.599  0.028 
 C5A #26    H12 #21     2.619    0.637    1.075   -0.438    0.000  3.599  0.028 
 C5A #26    P1A #25     3.300    1.403    2.750   -1.346  -15.440  4.310  0.119 
 C6A #27    P1 #1       3.298    1.419    2.771   -1.353  -15.452  4.310  0.119 
 C6A #27    C3 #6       3.793   -0.064    0.109   -0.173    7.255  3.938  0.068 
 C6A #27    H4 #13      2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 C6A #27    H6 #15      3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 C6A #27    H13 #22     2.751    0.337    0.657   -0.320    0.000  3.599  0.028 
 C6A #27    H14 #23     2.632    0.601    1.027   -0.425    0.000  3.599  0.028 
 C6A #27    H15 #24     3.413   -0.025    0.055   -0.079    0.000  3.599  0.028 
 C6A #27    P1A #25     4.172   -0.115    0.181   -0.295  -12.252  4.310  0.119 
 C3A #28    P1 #1       3.962   -0.070    0.344   -0.414   -4.278  4.310  0.119 
 C3A #28    N1 #2       3.968   -0.069    0.059   -0.128   -9.600  3.914  0.070 
 C3A #28    N2 #3       3.869   -0.070    0.081   -0.151   -9.844  3.914  0.070 
 C3A #28    C6 #9       3.793   -0.064    0.109   -0.173    7.255  3.938  0.068 
 C3A #28    H3 #12      2.793    0.271    0.562   -0.290    0.000  3.599  0.028 
 C3A #28    H4 #13      2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 C3A #28    H13 #22     3.645   -0.028    0.024   -0.052    0.000  3.599  0.028 
 C3A #28    H15 #24     3.356   -0.021    0.068   -0.089    0.000  3.599  0.028 
 C3A #28    C5A #26     3.946   -0.068    0.066   -0.134    6.977  3.938  0.068 
 H10A #29   P1 #1       4.492   -0.031    0.011   -0.042    0.000  4.087  0.039 
 H10A #29   C1 #4       2.646    0.562    0.972   -0.410    0.000  3.599  0.028 
 H10A #29   C5 #8       2.749    0.341    0.663   -0.322    0.000  3.599  0.028 
 H10A #29   H3 #12      2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H10A #29   H10 #19     2.580    0.014    0.122   -0.108    0.000  2.970  0.022 
 H10A #29   H12 #21     3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H10A #29   P1A #25     3.656   -0.005    0.157   -0.162    0.000  4.087  0.039 
 H10A #29   C3A #28     3.826   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H11A #30   P1 #1       4.420   -0.033    0.014   -0.047    0.000  4.087  0.039 
 H11A #30   C1 #4       2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H11A #30   C5 #8       3.406   -0.024    0.056   -0.081    0.000  3.599  0.028 
 H11A #30   H1 #10      2.362    0.038    0.164   -0.126    0.000  2.792  0.021 
 H11A #30   P1A #25     2.896    1.211    1.936   -0.725    0.000  4.087  0.039 
 H11A #30   C3A #28     3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H12A #31   C1 #4       3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H12A #31   C5 #8       2.619    0.637    1.075   -0.438    0.000  3.599  0.028 
 H12A #31   H1 #10      2.418    0.017    0.124   -0.108    0.000  2.792  0.021 
 H12A #31   H10 #19     3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H12A #31   H12 #21     2.298    0.218    0.446   -0.228    0.000  2.970  0.022 
 H12A #31   P1A #25     4.278   -0.036    0.022   -0.058    0.000  4.087  0.039 
 H13A #32   P1 #1       3.641   -0.002    0.164   -0.166    0.000  4.087  0.039 
 H13A #32   C2 #5       2.638    0.584    1.003   -0.419    0.000  3.599  0.028 
 H13A #32   C3 #6       3.645   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H13A #32   C6 #9       2.751    0.337    0.657   -0.320    0.000  3.599  0.028 
 H13A #32   H4 #13      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H13A #32   H6 #15      2.936   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H13A #32   H13 #22     2.578    0.015    0.123   -0.108    0.000  2.970  0.022 
 H13A #32   H14 #23     3.035   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13A #32   P1A #25     4.480   -0.031    0.012   -0.043    0.000  4.087  0.039 
 H14A #33   P1 #1       4.280   -0.036    0.022   -0.058    0.000  4.087  0.039 
 H14A #33   C2 #5       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H14A #33   C6 #9       2.632    0.601    1.027   -0.425    0.000  3.599  0.028 
 H14A #33   H2 #11      2.418    0.016    0.124   -0.108    0.000  2.792  0.021 
 H14A #33   H13 #22     3.035   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H14A #33   H14 #23     2.318    0.191    0.406   -0.215    0.000  2.970  0.022 
 H15A #34   P1 #1       2.892    1.230    1.962   -0.731    0.000  4.087  0.039 
 H15A #34   C2 #5       2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H15A #34   C3 #6       3.356   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H15A #34   C6 #9       3.413   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H15A #34   H2 #11      2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H15A #34   H6 #15      2.752   -0.015    0.056   -0.071    0.000  2.970  0.022 
 H15A #34   P1A #25     4.420   -0.033    0.014   -0.047    0.000  4.087  0.039 
 C4A #35    P1 #1       5.103   -0.066    0.013   -0.079    0.000  4.310  0.119 
 C4A #35    N1 #2       4.254   -0.057    0.024   -0.081    0.000  3.914  0.070 
 C4A #35    C1 #4       3.624   -0.041    0.192   -0.233    0.000  3.938  0.068 
 C4A #35    C2 #5       4.245   -0.057    0.026   -0.083    0.000  3.938  0.068 
 C4A #35    H3 #12      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 C4A #35    C5A #26     3.667   -0.050    0.166   -0.216    0.000  3.938  0.068 
 C4A #35    H10A #29    3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 C4A #35    H11A #30    3.063    0.042    0.202   -0.160    0.000  3.599  0.028 
 H5A #36    P1 #1       3.866   -0.034    0.079   -0.113    0.000  4.087  0.039 
 H5A #36    C1 #4       2.868    0.178    0.423   -0.245    0.000  3.599  0.028 
 H5A #36    C2 #5       2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H5A #36    H3 #12      2.388    0.118    0.296   -0.178    0.000  2.970  0.022 
 H5A #36    H4 #13      2.427    0.086    0.246   -0.160    0.000  2.970  0.022 
 H6A #37    P1 #1       4.529   -0.030    0.010   -0.040    0.000  4.087  0.039 
 H6A #37    N2 #3       3.702   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H6A #37    C1 #4       3.808   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H6A #37    C2 #5       3.010    0.068    0.247   -0.179    0.000  3.599  0.028 
 H6A #37    C6 #9       3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H6A #37    H4 #13      2.797   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H6A #37    H13 #22     2.936   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H6A #37    H15 #24     2.752   -0.015    0.056   -0.071    0.000  2.970  0.022 
 H7A #38    P1A #25     3.783   -0.026    0.103   -0.130    0.000  4.087  0.039 
 H7A #38    H5A #36     2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H7A #38    H6A #37     2.435    0.081    0.237   -0.157    0.000  2.970  0.022 
 H8A #39    N1 #2       3.701   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H8A #39    C1 #4       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H8A #39    H3 #12      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8A #39    P1A #25     3.091    0.546    1.024   -0.478    0.000  4.087  0.039 
 H8A #39    C5A #26     2.884    0.162    0.398   -0.236    0.000  3.599  0.028 
 H8A #39    H10A #29    2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H8A #39    H11A #30    2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H8A #39    H5A #36     2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H8A #39    H6A #37     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9A #40    P1A #25     2.988    0.841    1.434   -0.593    0.000  4.087  0.039 
 H9A #40    C5A #26     3.832   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H9A #40    H11A #30    2.969   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H9A #40    H5A #36     3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9A #40    H6A #37     2.526    0.033    0.156   -0.124    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SIYLOB

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           6
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    P1 #2        25    O1 #3        32    O2 #4         6
 O3 #5         6    N1 #6         8    C1 #7         1    C2 #8         1
 C3 #9         1    C4 #10        1    C5 #11        1    C6 #12        1
 C7 #13        1    C8 #14        1    C9 #15        1    C10 #16       1
 H1 #17       23    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5    H14 #30       5    H15 #31       5    H16 #32       5
 H17 #33       5    H18 #34       5    H19 #35       5    H20 #36       5
 H21 #37       5    H22 #38       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      P1 #2       PO3    O1 #3       OP     O2 #4       OPO2
 O3 #5       OPO2   N1 #6       NR     C1 #7       CR     C2 #8       CR  
 C3 #9       CR     C4 #10      CR     C5 #11      CR     C6 #12      CR  
 C7 #13      CR     C8 #14      CR     C9 #15      CR     C10 #16     CR  
 H1 #17      HNR    H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 H17 #33     HC     H18 #34     HC     H19 #35     HC     H20 #36     HC  
 H21 #37     HC     H22 #38     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.460    P1 #2      1.242    O1 #3     -0.700    O2 #4     -0.551
 O3 #5     -0.551    N1 #6     -0.900    C1 #7      0.500    C2 #8      0.270
 C3 #9      0.230    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.280    C10 #16    0.280
 H1 #17     0.360    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H17 #33    0.000    H18 #34    0.000    H19 #35    0.000    H20 #36    0.000
 H21 #37    0.000    H22 #38    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    P1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    N1 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H17 #33    0.000    H18 #34    0.000    H19 #35    0.000    H20 #36    0.000
 H21 #37    0.000    H22 #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     35.54398
 
 Bond Stretching          2.62376
 Angle Bending           11.73546
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.09313
 Bond Torsion
     Rotatable Bonds     -1.37127
     Ring Bonds           2.03756
     Total Torsion        0.66629
 Nonbonded
     vdW Repulsion       53.25663
     vdW Attraction     -37.21168
     Net vdW             16.04496
 Electrostatic            4.56663
 
     RMS gradient =  2.83E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #7         15    1     0      1.823    1.805    0.018     0.063     2.893
 S1 #1      C3 #9         15    1     0      1.833    1.805    0.028     0.153     2.893
 P1 #2      O1 #3         25   32     0      1.502    1.510   -0.008     0.040     8.296
 P1 #2      O2 #4         25    6     0      1.617    1.630   -0.013     0.070     5.243
 P1 #2      O3 #5         25    6     0      1.615    1.630   -0.015     0.093     5.243
 P1 #2      C2 #8         25    1     0      1.811    1.810    0.001     0.000     2.980
 O2 #4      C10 #16        6    1     0      1.414    1.418   -0.004     0.007     5.047
 O3 #5      C9 #15         6    1     0      1.414    1.418   -0.004     0.005     5.047
 N1 #6      C1 #7          8    1     0      1.466    1.451    0.015     0.081     5.084
 N1 #6      C2 #8          8    1     0      1.492    1.451    0.041     0.575     5.084
 N1 #6      H1 #17         8   23     0      1.024    1.019    0.005     0.014     6.490
 C1 #7      C4 #10         1    1     0      1.549    1.508    0.041     0.465     4.258
 C1 #7      H2 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #8      C3 #9          1    1     0      1.538    1.508    0.030     0.254     4.258
 C2 #8      H3 #19         1    5     0      1.098    1.093    0.005     0.010     4.766
 C3 #9      C7 #13         1    1     0      1.532    1.508    0.024     0.169     4.258
 C3 #9      C8 #14         1    1     0      1.529    1.508    0.021     0.135     4.258
 C4 #10     C5 #11         1    1     0      1.535    1.508    0.027     0.213     4.258
 C4 #10     C6 #12         1    1     0      1.536    1.508    0.028     0.235     4.258
 C4 #10     H4 #20         1    5     0      1.099    1.093    0.006     0.011     4.766
 C5 #11     H5 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #11     H6 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #11     H7 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #12     H8 #24         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #12     H9 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #12     H10 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H11 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #13     H12 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #13     H13 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #14     H14 #30        1    5     0      1.097    1.093    0.004     0.004     4.766
 C8 #14     H15 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #14     H16 #32        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #15     H17 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #15     H18 #34        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #15     H19 #35        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #16    H20 #36        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #16    H21 #37        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #16    H22 #38        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.6238


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     1   15    1    0      94.834     97.335     -2.501      0.231      1.654
 O1   P1 #2      O2    32   25    6    0     113.775    109.688      4.087      0.534      1.501
 O1   P1 #2      O3    32   25    6    0     113.750    109.688      4.062      0.528      1.501
 O1   P1 #2      C2    32   25    1    0     115.420    107.891      7.529      1.396      1.186
 O2   P1 #2      O3     6   25    6    0     101.651     99.311      2.340      0.209      1.769
 O2   P1 #2      C2     6   25    1    0     106.055     98.288      7.767      1.743      1.394
 O3   P1 #2      C2     6   25    1    0     104.843     98.288      6.555      1.253      1.394
 P1   O2 #4      C10   25    6    1    0     118.150    115.581      2.569      0.156      1.095
 P1   O3 #5      C9    25    6    1    0     116.659    115.581      1.078      0.028      1.095
 C1   N1 #6      C2     1    8    1    0     106.947    107.018     -0.071      0.000      1.090
 C1   N1 #6      H1     1    8   23    0     108.464    109.062     -0.598      0.006      0.763
 C2   N1 #6      H1     1    8   23    0     107.994    109.062     -1.068      0.019      0.763
 S1   C1 #7      N1    15    1    8    0     106.606    112.356     -5.750      0.844      1.120
 S1   C1 #7      C4    15    1    1    0     113.073    107.397      5.676      0.504      0.743
 S1   C1 #7      H2    15    1    5    0     107.238    109.609     -2.371      0.072      0.576
 N1   C1 #7      C4     8    1    1    0     111.959    108.290      3.669      0.223      0.777
 N1   C1 #7      H2     8    1    5    0     108.586    110.297     -1.711      0.042      0.653
 C4   C1 #7      H2     1    1    5    0     109.177    110.549     -1.372      0.027      0.636
 P1   C2 #8      N1    25    1    8    0     105.948     98.698      7.250      1.250      1.143
 P1   C2 #8      C3    25    1    1    0     115.847    112.356      3.491      0.209      0.803
 P1   C2 #8      H3    25    1    5    0     107.056    109.486     -2.430      0.064      0.487
 N1   C2 #8      C3     8    1    1    0     108.046    108.290     -0.244      0.001      0.777
 N1   C2 #8      H3     8    1    5    0     108.759    110.297     -1.538      0.034      0.653
 C3   C2 #8      H3     1    1    5    0     110.908    110.549      0.359      0.002      0.636
 S1   C3 #9      C2    15    1    1    0     102.209    107.397     -5.188      0.454      0.743
 S1   C3 #9      C7    15    1    1    0     107.634    107.397      0.237      0.001      0.743
 S1   C3 #9      C8    15    1    1    0     108.810    107.397      1.413      0.032      0.743
 C2   C3 #9      C7     1    1    1    0     114.870    109.608      5.262      0.498      0.851
 C2   C3 #9      C8     1    1    1    0     112.390    109.608      2.782      0.142      0.851
 C7   C3 #9      C8     1    1    1    0     110.367    109.608      0.759      0.011      0.851
 C1   C4 #10     C5     1    1    1    0     112.375    109.608      2.767      0.140      0.851
 C1   C4 #10     C6     1    1    1    0     111.215    109.608      1.607      0.048      0.851
 C1   C4 #10     H4     1    1    5    0     109.408    110.549     -1.141      0.018      0.636
 C5   C4 #10     C6     1    1    1    0     108.439    109.608     -1.169      0.026      0.851
 C5   C4 #10     H4     1    1    5    0     107.840    110.549     -2.709      0.104      0.636
 C6   C4 #10     H4     1    1    5    0     107.384    110.549     -3.165      0.143      0.636
 C4   C5 #11     H5     1    1    5    0     110.724    110.549      0.175      0.000      0.636
 C4   C5 #11     H6     1    1    5    0     111.141    110.549      0.592      0.005      0.636
 C4   C5 #11     H7     1    1    5    0     111.835    110.549      1.286      0.023      0.636
 H5   C5 #11     H6     5    1    5    0     107.860    108.836     -0.976      0.011      0.516
 H5   C5 #11     H7     5    1    5    0     106.881    108.836     -1.955      0.044      0.516
 H6   C5 #11     H7     5    1    5    0     108.212    108.836     -0.624      0.004      0.516
 C4   C6 #12     H8     1    1    5    0     110.778    110.549      0.229      0.001      0.636
 C4   C6 #12     H9     1    1    5    0     111.146    110.549      0.597      0.005      0.636
 C4   C6 #12     H10    1    1    5    0     111.527    110.549      0.978      0.013      0.636
 H8   C6 #12     H9     5    1    5    0     107.959    108.836     -0.877      0.009      0.516
 H8   C6 #12     H10    5    1    5    0     107.097    108.836     -1.739      0.035      0.516
 H9   C6 #12     H10    5    1    5    0     108.163    108.836     -0.673      0.005      0.516
 C3   C7 #13     H11    1    1    5    0     112.683    110.549      2.134      0.063      0.636
 C3   C7 #13     H12    1    1    5    0     110.892    110.549      0.343      0.002      0.636
 C3   C7 #13     H13    1    1    5    0     111.422    110.549      0.873      0.011      0.636
 H11  C7 #13     H12    5    1    5    0     107.475    108.836     -1.361      0.021      0.516
 H11  C7 #13     H13    5    1    5    0     107.565    108.836     -1.271      0.018      0.516
 H12  C7 #13     H13    5    1    5    0     106.507    108.836     -2.329      0.062      0.516
 C3   C8 #14     H14    1    1    5    0     111.564    110.549      1.015      0.014      0.636
 C3   C8 #14     H15    1    1    5    0     111.243    110.549      0.694      0.007      0.636
 C3   C8 #14     H16    1    1    5    0     111.905    110.549      1.356      0.025      0.636
 H14  C8 #14     H15    5    1    5    0     106.826    108.836     -2.010      0.046      0.516
 H14  C8 #14     H16    5    1    5    0     107.756    108.836     -1.080      0.013      0.516
 H15  C8 #14     H16    5    1    5    0     107.288    108.836     -1.548      0.027      0.516
 O3   C9 #15     H17    6    1    5    0     108.673    108.577      0.096      0.000      0.781
 O3   C9 #15     H18    6    1    5    0     109.996    108.577      1.419      0.034      0.781
 O3   C9 #15     H19    6    1    5    0     110.450    108.577      1.873      0.059      0.781
 H17  C9 #15     H18    5    1    5    0     108.852    108.836      0.016      0.000      0.516
 H17  C9 #15     H19    5    1    5    0     108.880    108.836      0.044      0.000      0.516
 H18  C9 #15     H19    5    1    5    0     109.951    108.836      1.115      0.014      0.516
 O2   C10 #16    H20    6    1    5    0     108.505    108.577     -0.072      0.000      0.781
 O2   C10 #16    H21    6    1    5    0     111.349    108.577      2.772      0.129      0.781
 O2   C10 #16    H22    6    1    5    0     109.712    108.577      1.135      0.022      0.781
 H20  C10 #16    H21    5    1    5    0     108.578    108.836     -0.258      0.001      0.516
 H20  C10 #16    H22    5    1    5    0     108.523    108.836     -0.313      0.001      0.516
 H21  C10 #16    H22    5    1    5    0     110.106    108.836      1.270      0.018      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.7355


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     1   15    1    0      94.834     -2.501      0.018     -0.014      0.125
 C3   S1 #1      C1     1   15    1    0      94.834     -2.501      0.028     -0.022      0.125
 O1   P1 #2      O2    32   25    6    0     113.775      4.087     -0.008     -0.025      0.300
 O2   P1 #2      O1     6   25   32    0     113.775      4.087     -0.013     -0.041      0.300
 O1   P1 #2      O3    32   25    6    0     113.750      4.062     -0.008     -0.025      0.300
 O3   P1 #2      O1     6   25   32    0     113.750      4.062     -0.015     -0.047      0.300
 O1   P1 #2      C2    32   25    1    0     115.420      7.529     -0.008     -0.046      0.300
 C2   P1 #2      O1     1   25   32    0     115.420      7.529      0.001      0.008      0.300
 O2   P1 #2      O3     6   25    6    0     101.651      2.340     -0.013     -0.024      0.300
 O3   P1 #2      O2     6   25    6    0     101.651      2.340     -0.015     -0.027      0.300
 O2   P1 #2      C2     6   25    1    0     106.055      7.767     -0.013     -0.079      0.300
 C2   P1 #2      O2     1   25    6    0     106.055      7.767      0.001      0.008      0.300
 O3   P1 #2      C2     6   25    1    0     104.843      6.555     -0.015     -0.076      0.300
 C2   P1 #2      O3     1   25    6    0     104.843      6.555      0.001      0.007      0.300
 P1   O2 #4      C10   25    6    1    0     118.150      2.569     -0.013     -0.043      0.500
 C10  O2 #4      P1     1    6   25    0     118.150      2.569     -0.004     -0.009      0.300
 P1   O3 #5      C9    25    6    1    0     116.659      1.078     -0.015     -0.021      0.500
 C9   O3 #5      P1     1    6   25    0     116.659      1.078     -0.004     -0.003      0.300
 C1   N1 #6      C2     1    8    1    0     106.947     -0.071      0.015     -0.001      0.312
 C2   N1 #6      C1     1    8    1    0     106.947     -0.071      0.041     -0.002      0.312
 C1   N1 #6      H1     1    8   23    0     108.464     -0.598      0.015     -0.007      0.309
 H1   N1 #6      C1    23    8    1    0     108.464     -0.598      0.005     -0.001      0.135
 C2   N1 #6      H1     1    8   23    0     107.994     -1.068      0.041     -0.034      0.309
 H1   N1 #6      C2    23    8    1    0     107.994     -1.068      0.005     -0.002      0.135
 S1   C1 #7      N1    15    1    8    0     106.606     -5.750      0.018     -0.128      0.500
 N1   C1 #7      S1     8    1   15    0     106.606     -5.750      0.015     -0.065      0.300
 S1   C1 #7      C4    15    1    1    0     113.073      5.676      0.018      0.055      0.217
 C4   C1 #7      S1     1    1   15    0     113.073      5.676      0.041      0.080      0.139
 S1   C1 #7      H2    15    1    5    0     107.238     -2.371      0.018     -0.027      0.255
 H2   C1 #7      S1     5    1   15    0     107.238     -2.371      0.004      0.000      0.018
 N1   C1 #7      C4     8    1    1    0     111.959      3.669      0.015      0.039      0.282
 C4   C1 #7      N1     1    1    8    0     111.959      3.669      0.041      0.051      0.136
 N1   C1 #7      H2     8    1    5    0     108.586     -1.711      0.015     -0.023      0.358
 H2   C1 #7      N1     5    1    8    0     108.586     -1.711      0.004      0.000      0.027
 C4   C1 #7      H2     1    1    5    0     109.177     -1.372      0.041     -0.032      0.227
 H2   C1 #7      C4     5    1    1    0     109.177     -1.372      0.004     -0.001      0.070
 P1   C2 #8      N1    25    1    8    0     105.948      7.250      0.001      0.012      0.500
 N1   C2 #8      P1     8    1   25    0     105.948      7.250      0.041      0.226      0.300
 P1   C2 #8      C3    25    1    1    0     115.847      3.491      0.001      0.006      0.500
 C3   C2 #8      P1     1    1   25    0     115.847      3.491      0.030      0.078      0.300
 P1   C2 #8      H3    25    1    5    0     107.056     -2.430      0.001     -0.003      0.350
 H3   C2 #8      P1     5    1   25    0     107.056     -2.430      0.005     -0.002      0.050
 N1   C2 #8      C3     8    1    1    0     108.046     -0.244      0.041     -0.007      0.282
 C3   C2 #8      N1     1    1    8    0     108.046     -0.244      0.030     -0.002      0.136
 N1   C2 #8      H3     8    1    5    0     108.759     -1.538      0.041     -0.057      0.358
 H3   C2 #8      N1     5    1    8    0     108.759     -1.538      0.005     -0.001      0.027
 C3   C2 #8      H3     1    1    5    0     110.908      0.359      0.030      0.006      0.227
 H3   C2 #8      C3     5    1    1    0     110.908      0.359      0.005      0.000      0.070
 S1   C3 #9      C2    15    1    1    0     102.209     -5.188      0.028     -0.079      0.217
 C2   C3 #9      S1     1    1   15    0     102.209     -5.188      0.030     -0.054      0.139
 S1   C3 #9      C7    15    1    1    0     107.634      0.237      0.028      0.004      0.217
 C7   C3 #9      S1     1    1   15    0     107.634      0.237      0.024      0.002      0.139
 S1   C3 #9      C8    15    1    1    0     108.810      1.413      0.028      0.021      0.217
 C8   C3 #9      S1     1    1   15    0     108.810      1.413      0.021      0.011      0.139
 C2   C3 #9      C7     1    1    1    0     114.870      5.262      0.030      0.081      0.206
 C7   C3 #9      C2     1    1    1    0     114.870      5.262      0.024      0.066      0.206
 C2   C3 #9      C8     1    1    1    0     112.390      2.782      0.030      0.043      0.206
 C8   C3 #9      C2     1    1    1    0     112.390      2.782      0.021      0.031      0.206
 C7   C3 #9      C8     1    1    1    0     110.367      0.759      0.024      0.009      0.206
 C8   C3 #9      C7     1    1    1    0     110.367      0.759      0.021      0.008      0.206
 C1   C4 #10     C5     1    1    1    0     112.375      2.767      0.041      0.058      0.206
 C5   C4 #10     C1     1    1    1    0     112.375      2.767      0.027      0.039      0.206
 C1   C4 #10     C6     1    1    1    0     111.215      1.607      0.041      0.034      0.206
 C6   C4 #10     C1     1    1    1    0     111.215      1.607      0.028      0.024      0.206
 C1   C4 #10     H4     1    1    5    0     109.408     -1.141      0.041     -0.026      0.227
 H4   C4 #10     C1     5    1    1    0     109.408     -1.141      0.006     -0.001      0.070
 C5   C4 #10     C6     1    1    1    0     108.439     -1.169      0.027     -0.016      0.206
 C6   C4 #10     C5     1    1    1    0     108.439     -1.169      0.028     -0.017      0.206
 C5   C4 #10     H4     1    1    5    0     107.840     -2.709      0.027     -0.042      0.227
 H4   C4 #10     C5     5    1    1    0     107.840     -2.709      0.006     -0.003      0.070
 C6   C4 #10     H4     1    1    5    0     107.384     -3.165      0.028     -0.051      0.227
 H4   C4 #10     C6     5    1    1    0     107.384     -3.165      0.006     -0.003      0.070
 C4   C5 #11     H5     1    1    5    0     110.724      0.175      0.027      0.003      0.227
 H5   C5 #11     C4     5    1    1    0     110.724      0.175      0.003      0.000      0.070
 C4   C5 #11     H6     1    1    5    0     111.141      0.592      0.027      0.009      0.227
 H6   C5 #11     C4     5    1    1    0     111.141      0.592      0.002      0.000      0.070
 C4   C5 #11     H7     1    1    5    0     111.835      1.286      0.027      0.020      0.227
 H7   C5 #11     C4     5    1    1    0     111.835      1.286      0.001      0.000      0.070
 H5   C5 #11     H6     5    1    5    0     107.860     -0.976      0.003     -0.001      0.115
 H6   C5 #11     H5     5    1    5    0     107.860     -0.976      0.002     -0.001      0.115
 H5   C5 #11     H7     5    1    5    0     106.881     -1.955      0.003     -0.002      0.115
 H7   C5 #11     H5     5    1    5    0     106.881     -1.955      0.001     -0.001      0.115
 H6   C5 #11     H7     5    1    5    0     108.212     -0.624      0.002      0.000      0.115
 H7   C5 #11     H6     5    1    5    0     108.212     -0.624      0.001      0.000      0.115
 C4   C6 #12     H8     1    1    5    0     110.778      0.229      0.028      0.004      0.227
 H8   C6 #12     C4     5    1    1    0     110.778      0.229      0.003      0.000      0.070
 C4   C6 #12     H9     1    1    5    0     111.146      0.597      0.028      0.010      0.227
 H9   C6 #12     C4     5    1    1    0     111.146      0.597      0.002      0.000      0.070
 C4   C6 #12     H10    1    1    5    0     111.527      0.978      0.028      0.016      0.227
 H10  C6 #12     C4     5    1    1    0     111.527      0.978      0.002      0.000      0.070
 H8   C6 #12     H9     5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 H9   C6 #12     H8     5    1    5    0     107.959     -0.877      0.002     -0.001      0.115
 H8   C6 #12     H10    5    1    5    0     107.097     -1.739      0.003     -0.001      0.115
 H10  C6 #12     H8     5    1    5    0     107.097     -1.739      0.002     -0.001      0.115
 H9   C6 #12     H10    5    1    5    0     108.163     -0.673      0.002      0.000      0.115
 H10  C6 #12     H9     5    1    5    0     108.163     -0.673      0.002      0.000      0.115
 C3   C7 #13     H11    1    1    5    0     112.683      2.134      0.024      0.029      0.227
 H11  C7 #13     C3     5    1    1    0     112.683      2.134      0.002      0.001      0.070
 C3   C7 #13     H12    1    1    5    0     110.892      0.343      0.024      0.005      0.227
 H12  C7 #13     C3     5    1    1    0     110.892      0.343      0.002      0.000      0.070
 C3   C7 #13     H13    1    1    5    0     111.422      0.873      0.024      0.012      0.227
 H13  C7 #13     C3     5    1    1    0     111.422      0.873      0.004      0.001      0.070
 H11  C7 #13     H12    5    1    5    0     107.475     -1.361      0.002     -0.001      0.115
 H12  C7 #13     H11    5    1    5    0     107.475     -1.361      0.002     -0.001      0.115
 H11  C7 #13     H13    5    1    5    0     107.565     -1.271      0.002     -0.001      0.115
 H13  C7 #13     H11    5    1    5    0     107.565     -1.271      0.004     -0.001      0.115
 H12  C7 #13     H13    5    1    5    0     106.507     -2.329      0.002     -0.002      0.115
 H13  C7 #13     H12    5    1    5    0     106.507     -2.329      0.004     -0.003      0.115
 C3   C8 #14     H14    1    1    5    0     111.564      1.015      0.021      0.012      0.227
 H14  C8 #14     C3     5    1    1    0     111.564      1.015      0.004      0.001      0.070
 C3   C8 #14     H15    1    1    5    0     111.243      0.694      0.021      0.008      0.227
 H15  C8 #14     C3     5    1    1    0     111.243      0.694      0.001      0.000      0.070
 C3   C8 #14     H16    1    1    5    0     111.905      1.356      0.021      0.017      0.227
 H16  C8 #14     C3     5    1    1    0     111.905      1.356      0.003      0.001      0.070
 H14  C8 #14     H15    5    1    5    0     106.826     -2.010      0.004     -0.002      0.115
 H15  C8 #14     H14    5    1    5    0     106.826     -2.010      0.001     -0.001      0.115
 H14  C8 #14     H16    5    1    5    0     107.756     -1.080      0.004     -0.001      0.115
 H16  C8 #14     H14    5    1    5    0     107.756     -1.080      0.003     -0.001      0.115
 H15  C8 #14     H16    5    1    5    0     107.288     -1.548      0.001     -0.001      0.115
 H16  C8 #14     H15    5    1    5    0     107.288     -1.548      0.003     -0.001      0.115
 O3   C9 #15     H17    6    1    5    0     108.673      0.096     -0.004      0.000      0.436
 H17  C9 #15     O3     5    1    6    0     108.673      0.096      0.000      0.000      0.013
 O3   C9 #15     H18    6    1    5    0     109.996      1.419     -0.004     -0.006      0.436
 H18  C9 #15     O3     5    1    6    0     109.996      1.419      0.000      0.000      0.013
 O3   C9 #15     H19    6    1    5    0     110.450      1.873     -0.004     -0.008      0.436
 H19  C9 #15     O3     5    1    6    0     110.450      1.873      0.000      0.000      0.013
 H17  C9 #15     H18    5    1    5    0     108.852      0.016      0.000      0.000      0.115
 H18  C9 #15     H17    5    1    5    0     108.852      0.016      0.000      0.000      0.115
 H17  C9 #15     H19    5    1    5    0     108.880      0.044      0.000      0.000      0.115
 H19  C9 #15     H17    5    1    5    0     108.880      0.044      0.000      0.000      0.115
 H18  C9 #15     H19    5    1    5    0     109.951      1.115      0.000      0.000      0.115
 H19  C9 #15     H18    5    1    5    0     109.951      1.115      0.000      0.000      0.115
 O2   C10 #16    H20    6    1    5    0     108.505     -0.072     -0.004      0.000      0.436
 H20  C10 #16    O2     5    1    6    0     108.505     -0.072      0.000      0.000      0.013
 O2   C10 #16    H21    6    1    5    0     111.349      2.772     -0.004     -0.013      0.436
 H21  C10 #16    O2     5    1    6    0     111.349      2.772      0.000      0.000      0.013
 O2   C10 #16    H22    6    1    5    0     109.712      1.135     -0.004     -0.005      0.436
 H22  C10 #16    O2     5    1    6    0     109.712      1.135      0.000      0.000      0.013
 H20  C10 #16    H21    5    1    5    0     108.578     -0.258      0.000      0.000      0.115
 H21  C10 #16    H20    5    1    5    0     108.578     -0.258      0.000      0.000      0.115
 H20  C10 #16    H22    5    1    5    0     108.523     -0.313      0.000      0.000      0.115
 H22  C10 #16    H20    5    1    5    0     108.523     -0.313      0.000      0.000      0.115
 H21  C10 #16    H22    5    1    5    0     110.106      1.270      0.000      0.000      0.115
 H22  C10 #16    H21    5    1    5    0     110.106      1.270      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0931


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C2   H1 #17         1  8  1 23        58.292       0.000      0.000
 C1   N1   H1   C2 #8          1  8 23  1       -59.088       0.000      0.000
 C2   N1   H1   C1 #7          1  8 23  1        58.831       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #7      N1 #6      C2       15   1   8   1     5      35.912     0.103   0.000   0.000   0.297
 S1   C1 #7      N1 #6      H1       15   1   8  23     0     -80.334    -0.163   0.000  -0.300   0.500
 S1   C1 #7      C4 #10     C5       15   1   1   1     0     -61.093     0.005  -0.714   0.698   0.000
 S1   C1 #7      C4 #10     C6       15   1   1   1     0     177.123     0.001  -0.714   0.698   0.000
 S1   C1 #7      C4 #10     H4       15   1   1   5     0      58.662     0.399   1.142  -0.644   0.367
 S1   C3 #9      C2 #8      P1       15   1   1  25     0     158.100     0.088   0.000   0.000   0.300
 S1   C3 #9      C2 #8      N1       15   1   1   8     5      39.484     0.246   0.200  -0.800   1.500
 S1   C3 #9      C2 #8      H3       15   1   1   5     0     -79.628     0.139   1.142  -0.644   0.367
 S1   C3 #9      C7 #13     H11      15   1   1   5     0     -61.151     0.353   1.142  -0.644   0.367
 S1   C3 #9      C7 #13     H12      15   1   1   5     0     178.324     0.000   1.142  -0.644   0.367
 S1   C3 #9      C7 #13     H13      15   1   1   5     0      59.870     0.376   1.142  -0.644   0.367
 S1   C3 #9      C8 #14     H14      15   1   1   5     0     -59.574     0.381   1.142  -0.644   0.367
 S1   C3 #9      C8 #14     H15      15   1   1   5     0    -178.756     0.000   1.142  -0.644   0.367
 S1   C3 #9      C8 #14     H16      15   1   1   5     0      61.246     0.351   1.142  -0.644   0.367
 P1   O2 #4      C10 #16    H20      25   6   1   5     0     155.445     0.022   0.000   0.000   0.061
 P1   O2 #4      C10 #16    H21      25   6   1   5     0      36.003     0.021   0.000   0.000   0.061
 P1   O2 #4      C10 #16    H22      25   6   1   5     0     -86.144     0.024   0.000   0.000   0.061
 P1   O3 #5      C9 #15     H17      25   6   1   5     0    -175.567     0.001   0.000   0.000   0.061
 P1   O3 #5      C9 #15     H18      25   6   1   5     0      65.359     0.001   0.000   0.000   0.061
 P1   O3 #5      C9 #15     H19      25   6   1   5     0     -56.190     0.001   0.000   0.000   0.061
 P1   C2 #8      N1 #6      C1       25   1   8   1     0    -175.399     0.005   0.000  -0.300   0.500
 P1   C2 #8      N1 #6      H1       25   1   8  23     0     -58.842    -0.219   0.000  -0.300   0.500
 P1   C2 #8      C3 #9      C7       25   1   1   1     0      41.872     0.063   0.000   0.000   0.300
 P1   C2 #8      C3 #9      C8       25   1   1   1     0     -85.418     0.114   0.000   0.000   0.300
 O1   P1 #2      O2 #4      C10      32  25   6   1     0     -54.240     1.570   1.205   0.914   0.612
 O1   P1 #2      O3 #5      C9       32  25   6   1     0     -49.011     1.568   1.205   0.914   0.612
 O1   P1 #2      C2 #8      N1       32  25   1   8     0      50.236     0.019   0.000   0.000   0.300
 O1   P1 #2      C2 #8      C3       32  25   1   1     0     -69.527     0.266   0.000   0.288   0.218
 O1   P1 #2      C2 #8      H3       32  25   1   5     0     166.182     0.019   0.000  -0.130   0.214
 O2   P1 #2      O3 #5      C9        6  25   6   1     0      73.703     0.096   0.000   0.000   0.777
 O2   P1 #2      C2 #8      N1        6  25   1   8     0     -76.723     0.054   0.000   0.000   0.300
 O2   P1 #2      C2 #8      C3        6  25   1   1     0     163.513     0.053   0.000   0.000   0.300
 O2   P1 #2      C2 #8      H3        6  25   1   5     0      39.222     0.133   0.000   0.000   0.495
 O3   P1 #2      O2 #4      C10       6  25   6   1     0    -176.937     0.005   0.000   0.000   0.777
 O3   P1 #2      C2 #8      N1        6  25   1   8     0     176.199     0.003   0.000   0.000   0.300
 O3   P1 #2      C2 #8      C3        6  25   1   1     0      56.435     0.003   0.000   0.000   0.300
 O3   P1 #2      C2 #8      H3        6  25   1   5     0     -67.855     0.021   0.000   0.000   0.495
 N1   C1 #7      S1 #1      C3        8   1  15   1     5     -10.964     0.309   0.000   0.000   0.336
 N1   C1 #7      C4 #10     C5        8   1   1   1     0     178.464     0.001  -1.420  -0.092   1.101
 N1   C1 #7      C4 #10     C6        8   1   1   1     0      56.680    -1.156  -1.420  -0.092   1.101
 N1   C1 #7      C4 #10     H4        8   1   1   5     0     -61.781    -1.506  -0.744  -1.235   0.337
 N1   C2 #8      C3 #9      C7        8   1   1   1     0     -76.744    -0.762  -1.420  -0.092   1.101
 N1   C2 #8      C3 #9      C8        8   1   1   1     0     155.966     0.304  -1.420  -0.092   1.101
 C1   S1 #1      C3 #9      C2        1  15   1   1     5     -15.937     0.281   0.000   0.000   0.336
 C1   S1 #1      C3 #9      C7        1  15   1   1     0     105.415     0.116  -1.047   0.170   0.398
 C1   S1 #1      C3 #9      C8        1  15   1   1     0    -134.976     0.271  -1.047   0.170   0.398
 C1   N1 #6      C2 #8      C3        1   8   1   1     5     -50.650    -0.101   0.115  -0.390   0.658
 C1   N1 #6      C2 #8      H3        1   8   1   5     0      69.816    -0.039   0.393  -0.385   0.562
 C1   C4 #10     C5 #11     H5        1   1   1   5     0    -176.307     0.001   0.639  -0.630   0.264
 C1   C4 #10     C5 #11     H6        1   1   1   5     0     -56.447     0.061   0.639  -0.630   0.264
 C1   C4 #10     C5 #11     H7        1   1   1   5     0      64.612    -0.054   0.639  -0.630   0.264
 C1   C4 #10     C6 #12     H8        1   1   1   5     0     178.473     0.000   0.639  -0.630   0.264
 C1   C4 #10     C6 #12     H9        1   1   1   5     0      58.450     0.030   0.639  -0.630   0.264
 C1   C4 #10     C6 #12     H10       1   1   1   5     0     -62.338    -0.025   0.639  -0.630   0.264
 C2   P1 #2      O2 #4      C10       1  25   6   1     0      73.702    -1.439  -1.704  -0.452   0.556
 C2   P1 #2      O3 #5      C9        1  25   6   1     0    -176.007     0.002  -1.704  -0.452   0.556
 C2   N1 #6      C1 #7      C4        1   8   1   1     0     160.050     0.146  -0.439   0.786   0.272
 C2   N1 #6      C1 #7      H2        1   8   1   5     0     -79.336    -0.007   0.393  -0.385   0.562
 C2   C3 #9      C7 #13     H11       1   1   1   5     0      51.925     0.138   0.639  -0.630   0.264
 C2   C3 #9      C7 #13     H12       1   1   1   5     0     -68.600    -0.097   0.639  -0.630   0.264
 C2   C3 #9      C7 #13     H13       1   1   1   5     0     172.946     0.002   0.639  -0.630   0.264
 C2   C3 #9      C8 #14     H14       1   1   1   5     0    -172.029     0.002   0.639  -0.630   0.264
 C2   C3 #9      C8 #14     H15       1   1   1   5     0      68.789    -0.099   0.639  -0.630   0.264
 C2   C3 #9      C8 #14     H16       1   1   1   5     0     -51.209     0.151   0.639  -0.630   0.264
 C3   S1 #1      C1 #7      C4        1  15   1   1     0    -134.412     0.274  -1.047   0.170   0.398
 C3   S1 #1      C1 #7      H2        1  15   1   5     0     105.189     0.590   1.143  -0.231   0.447
 C3   C2 #8      N1 #6      H1        1   1   8  23     0      65.907    -0.026  -0.428   0.323   0.280
 C4   C1 #7      N1 #6      H1        1   1   8  23     0      43.804    -0.166  -0.428   0.323   0.280
 C5   C4 #10     C1 #7      H2        1   1   1   5     0      58.194     0.033   0.639  -0.630   0.264
 C5   C4 #10     C6 #12     H8        1   1   1   5     0      54.427     0.094   0.639  -0.630   0.264
 C5   C4 #10     C6 #12     H9        1   1   1   5     0     -65.596    -0.065   0.639  -0.630   0.264
 C5   C4 #10     C6 #12     H10       1   1   1   5     0     173.615     0.001   0.639  -0.630   0.264
 C6   C4 #10     C1 #7      H2        1   1   1   5     0     -63.590    -0.041   0.639  -0.630   0.264
 C6   C4 #10     C5 #11     H5        1   1   1   5     0     -52.956     0.119   0.639  -0.630   0.264
 C6   C4 #10     C5 #11     H6        1   1   1   5     0      66.904    -0.080   0.639  -0.630   0.264
 C6   C4 #10     C5 #11     H7        1   1   1   5     0    -172.038     0.002   0.639  -0.630   0.264
 C7   C3 #9      C2 #8      H3        1   1   1   5     0     164.144     0.008   0.639  -0.630   0.264
 C7   C3 #9      C8 #14     H14       1   1   1   5     0      58.319     0.032   0.639  -0.630   0.264
 C7   C3 #9      C8 #14     H15       1   1   1   5     0     -60.863    -0.005   0.639  -0.630   0.264
 C7   C3 #9      C8 #14     H16       1   1   1   5     0     179.139     0.000   0.639  -0.630   0.264
 C8   C3 #9      C2 #8      H3        1   1   1   5     0      36.854     0.434   0.639  -0.630   0.264
 C8   C3 #9      C7 #13     H11       1   1   1   5     0    -179.764     0.000   0.639  -0.630   0.264
 C8   C3 #9      C7 #13     H12       1   1   1   5     0      59.711     0.011   0.639  -0.630   0.264
 C8   C3 #9      C7 #13     H13       1   1   1   5     0     -58.744     0.025   0.639  -0.630   0.264
 H1   N1 #6      C1 #7      H2       23   8   1   5     0     164.418     0.022  -0.152  -0.440   0.357
 H1   N1 #6      C2 #8      H3       23   8   1   5     0    -173.627     0.004  -0.152  -0.440   0.357
 H2   C1 #7      C4 #10     H4        5   1   1   5     0     177.949    -0.001   0.284  -1.386   0.314
 H4   C4 #10     C5 #11     H5        5   1   1   5     0      63.030    -0.893   0.284  -1.386   0.314
 H4   C4 #10     C5 #11     H6        5   1   1   5     0    -177.110    -0.002   0.284  -1.386   0.314
 H4   C4 #10     C5 #11     H7        5   1   1   5     0     -56.051    -0.729   0.284  -1.386   0.314
 H4   C4 #10     C6 #12     H8        5   1   1   5     0     -61.854    -0.868   0.284  -1.386   0.314
 H4   C4 #10     C6 #12     H9        5   1   1   5     0     178.122    -0.001   0.284  -1.386   0.314
 H4   C4 #10     C6 #12     H10       5   1   1   5     0      57.334    -0.762   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.6663


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.240    16.045    53.257   -37.212     4.567    -1.371

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 P1 #2      S1 #1       4.319   -0.216    0.124   -0.340  -32.576  4.109  0.236 
 O1 #3      S1 #1       4.858   -0.064    0.012   -0.076   21.785  4.075  0.120 
 N1 #6      O1 #3       3.102    0.367    0.936   -0.569   49.777  3.850  0.070 
 N1 #6      O2 #4       3.251    0.110    0.507   -0.397   37.428  3.827  0.069 
 N1 #6      O3 #5       3.988   -0.064    0.040   -0.105   30.595  3.827  0.069 
 C1 #7      P1 #2       3.964   -0.126    0.088   -0.214   38.544  3.842  0.131 
 C3 #9      O1 #3       3.495   -0.042    0.194   -0.236  -11.311  3.795  0.069 
 C3 #9      O2 #4       4.127   -0.054    0.021   -0.075   -7.560  3.771  0.068 
 C3 #9      O3 #5       3.216    0.095    0.477   -0.382   -9.666  3.771  0.068 
 C4 #10     C2 #8       3.756   -0.061    0.123   -0.185    0.000  3.938  0.068 
 C4 #10     C3 #9       3.960   -0.068    0.063   -0.131    0.000  3.938  0.068 
 C5 #11     S1 #1       3.261    1.146    2.428   -1.283    0.000  4.180  0.128 
 C5 #11     N1 #6       3.861   -0.067    0.104   -0.171    0.000  3.984  0.070 
 C6 #12     S1 #1       4.196   -0.128    0.122   -0.250    0.000  4.180  0.128 
 C6 #12     N1 #6       2.966    1.197    2.140   -0.943    0.000  3.984  0.070 
 C6 #12     C2 #8       4.421   -0.048    0.015   -0.063    0.000  3.938  0.068 
 C7 #13     P1 #2       3.170    0.434    1.348   -0.915    0.000  3.842  0.131 
 C7 #13     O1 #3       3.164    0.179    0.629   -0.450    0.000  3.795  0.069 
 C7 #13     O3 #5       3.523   -0.052    0.160   -0.212    0.000  3.771  0.068 
 C7 #13     N1 #6       3.167    0.461    1.080   -0.618    0.000  3.984  0.070 
 C7 #13     C1 #7       3.584   -0.030    0.220   -0.250    0.000  3.938  0.068 
 C7 #13     C4 #10      4.449   -0.047    0.014   -0.061    0.000  3.938  0.068 
 C8 #14     P1 #2       3.572   -0.094    0.328   -0.422    0.000  3.842  0.131 
 C8 #14     O3 #5       3.240    0.074    0.438   -0.365    0.000  3.771  0.068 
 C8 #14     N1 #6       3.788   -0.062    0.132   -0.194    0.000  3.984  0.070 
 C8 #14     C1 #7       3.906   -0.068    0.075   -0.143    0.000  3.938  0.068 
 C9 #15     O1 #3       3.058    0.360    0.921   -0.560  -15.704  3.795  0.069 
 C9 #15     O2 #4       3.101    0.240    0.724   -0.484  -12.199  3.771  0.068 
 C9 #15     C2 #8       4.055   -0.065    0.047   -0.112    4.587  3.938  0.068 
 C9 #15     C3 #9       4.539   -0.043    0.011   -0.053    4.660  3.938  0.068 
 C9 #15     C7 #13      4.555   -0.042    0.010   -0.052    0.000  3.938  0.068 
 C9 #15     C8 #14      4.513   -0.044    0.011   -0.055    0.000  3.938  0.068 
 C10 #16    O1 #3       3.128    0.232    0.716   -0.484  -15.359  3.795  0.069 
 C10 #16    O3 #5       3.847   -0.067    0.053   -0.119   -9.863  3.771  0.068 
 C10 #16    N1 #6       3.197    0.393    0.976   -0.582  -25.771  3.984  0.070 
 C10 #16    C1 #7       4.489   -0.045    0.012   -0.057   10.242  3.938  0.068 
 C10 #16    C2 #8       3.334    0.118    0.518   -0.400    5.563  3.938  0.068 
 C10 #16    C9 #15      4.406   -0.049    0.016   -0.065    5.843  3.938  0.068 
 H1 #17     S1 #1       2.961   -0.027    0.014   -0.041  -13.697  2.793  0.030 
 H1 #17     P1 #2       2.747    0.054    0.398   -0.344   39.825  3.174  0.067 
 H1 #17     C3 #9       2.673    0.137    0.384   -0.248    7.573  3.276  0.033 
 H1 #17     C4 #10      2.570    0.270    0.589   -0.319    0.000  3.276  0.033 
 H1 #17     C6 #12      3.049   -0.024    0.082   -0.106    0.000  3.276  0.033 
 H1 #17     C7 #13      2.851    0.020    0.184   -0.163    0.000  3.276  0.033 
 H1 #17     C10 #16     3.508   -0.029    0.014   -0.042    9.409  3.276  0.033 
 H2 #18     C2 #8       2.763    0.318    0.629   -0.311    0.000  3.599  0.028 
 H2 #18     C3 #9       3.276   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H2 #18     C5 #11      2.785    0.284    0.580   -0.296    0.000  3.599  0.028 
 H2 #18     C6 #12      2.807    0.251    0.533   -0.281    0.000  3.599  0.028 
 H2 #18     H1 #17      2.924   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H3 #19     S1 #1       2.995    0.557    1.074   -0.517    0.000  3.929  0.044 
 H3 #19     O1 #3       3.664   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H3 #19     O2 #4       2.765    0.097    0.331   -0.234    0.000  3.325  0.035 
 H3 #19     O3 #5       2.965   -0.002    0.147   -0.149    0.000  3.325  0.035 
 H3 #19     C1 #7       2.685    0.469    0.843   -0.374    0.000  3.599  0.028 
 H3 #19     C7 #13      3.515   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H3 #19     C8 #14      2.654    0.544    0.947   -0.403    0.000  3.599  0.028 
 H3 #19     C10 #16     3.398   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H3 #19     H1 #17      2.953   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H3 #19     H2 #18      2.619    0.005    0.103   -0.098    0.000  2.970  0.022 
 H4 #20     S1 #1       2.997    0.550    1.064   -0.514    0.000  3.929  0.044 
 H4 #20     N1 #6       2.766    0.400    0.745   -0.344    0.000  3.667  0.028 
 H4 #20     H1 #17      2.418    0.017    0.124   -0.108    0.000  2.792  0.021 
 H4 #20     H2 #18      3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H5 #21     S1 #1       4.268   -0.037    0.015   -0.052    0.000  3.929  0.044 
 H5 #21     C1 #7       3.513   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H5 #21     C6 #12      2.679    0.482    0.861   -0.379    0.000  3.599  0.028 
 H5 #21     H4 #20      2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H6 #22     S1 #1       3.595   -0.023    0.136   -0.159    0.000  3.929  0.044 
 H6 #22     C1 #7       2.797    0.265    0.552   -0.288    0.000  3.599  0.028 
 H6 #22     C6 #12      2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H6 #22     H2 #18      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H6 #22     H4 #20      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #23     S1 #1       2.896    0.867    1.508   -0.641    0.000  3.929  0.044 
 H7 #23     C1 #7       2.871    0.175    0.418   -0.243    0.000  3.599  0.028 
 H7 #23     C6 #12      3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7 #23     H4 #20      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H8 #24     C1 #7       3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H8 #24     C5 #11      2.692    0.453    0.821   -0.368    0.000  3.599  0.028 
 H8 #24     H4 #20      2.493    0.048    0.183   -0.135    0.000  2.970  0.022 
 H8 #24     H5 #21      2.412    0.097    0.264   -0.166    0.000  2.970  0.022 
 H8 #24     H6 #22      3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H9 #25     N1 #6       3.296   -0.006    0.105   -0.111    0.000  3.667  0.028 
 H9 #25     C1 #7       2.792    0.273    0.564   -0.291    0.000  3.599  0.028 
 H9 #25     C5 #11      2.789    0.277    0.571   -0.293    0.000  3.599  0.028 
 H9 #25     H2 #18      2.609    0.007    0.107   -0.100    0.000  2.970  0.022 
 H9 #25     H4 #20      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #25     H5 #21      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #25     H6 #22      2.652   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H10 #26    N1 #6       2.670    0.627    1.059   -0.432    0.000  3.667  0.028 
 H10 #26    C1 #7       2.828    0.224    0.492   -0.268    0.000  3.599  0.028 
 H10 #26    C5 #11      3.461   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H10 #26    H1 #17      2.588   -0.015    0.055   -0.069    0.000  2.792  0.021 
 H10 #26    H4 #20      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H11 #27    S1 #1       2.944    0.702    1.278   -0.577    0.000  3.929  0.044 
 H11 #27    P1 #2       3.301   -0.056    0.105   -0.161    0.000  3.449  0.061 
 H11 #27    O1 #3       2.908    0.031    0.210   -0.179    0.000  3.368  0.034 
 H11 #27    N1 #6       2.891    0.210    0.469   -0.259    0.000  3.667  0.028 
 H11 #27    C1 #7       3.381   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H11 #27    C2 #8       2.828    0.225    0.493   -0.268    0.000  3.599  0.028 
 H11 #27    C8 #14      3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H11 #27    H1 #17      2.257    0.104    0.272   -0.168    0.000  2.792  0.021 
 H12 #28    S1 #1       3.717   -0.038    0.090   -0.128    0.000  3.929  0.044 
 H12 #28    P1 #2       2.884    0.148    0.536   -0.388    0.000  3.449  0.061 
 H12 #28    O1 #3       2.769    0.122    0.368   -0.246    0.000  3.368  0.034 
 H12 #28    O3 #5       2.900    0.019    0.191   -0.172    0.000  3.325  0.035 
 H12 #28    N1 #6       3.746   -0.027    0.021   -0.048    0.000  3.667  0.028 
 H12 #28    C2 #8       2.925    0.126    0.342   -0.216    0.000  3.599  0.028 
 H12 #28    C8 #14      2.766    0.313    0.622   -0.309    0.000  3.599  0.028 
 H12 #28    C9 #15      3.706   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H13 #29    S1 #1       2.914    0.800    1.416   -0.615    0.000  3.929  0.044 
 H13 #29    C2 #8       3.531   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H13 #29    C8 #14      2.767    0.311    0.620   -0.309    0.000  3.599  0.028 
 H14 #30    S1 #1       2.937    0.724    1.310   -0.586    0.000  3.929  0.044 
 H14 #30    C2 #8       3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H14 #30    C7 #13      2.765    0.315    0.625   -0.310    0.000  3.599  0.028 
 H14 #30    H12 #28     3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H14 #30    H13 #29     2.565    0.019    0.131   -0.112    0.000  2.970  0.022 
 H15 #31    S1 #1       3.731   -0.039    0.086   -0.125    0.000  3.929  0.044 
 H15 #31    P1 #2       3.326   -0.058    0.096   -0.154    0.000  3.449  0.061 
 H15 #31    O3 #5       2.536    0.438    0.846   -0.408    0.000  3.325  0.035 
 H15 #31    C2 #8       2.885    0.162    0.398   -0.236    0.000  3.599  0.028 
 H15 #31    C7 #13      2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H15 #31    C9 #15      3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H15 #31    H3 #19      3.009   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H15 #31    H12 #28     2.581    0.014    0.122   -0.107    0.000  2.970  0.022 
 H15 #31    H13 #29     3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H16 #32    S1 #1       2.957    0.662    1.223   -0.561    0.000  3.929  0.044 
 H16 #32    P1 #2       3.951   -0.039    0.010   -0.050    0.000  3.449  0.061 
 H16 #32    O3 #5       3.633   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H16 #32    C2 #8       2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H16 #32    C7 #13      3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H16 #32    H3 #19      2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H17 #33    P1 #2       3.511   -0.060    0.048   -0.108    0.000  3.449  0.061 
 H18 #34    P1 #2       2.866    0.170    0.574   -0.404    0.000  3.449  0.061 
 H18 #34    O1 #3       2.786    0.107    0.343   -0.236    0.000  3.368  0.034 
 H18 #34    O2 #4       3.661   -0.027    0.010   -0.038    0.000  3.325  0.035 
 H19 #35    P1 #2       2.800    0.276    0.745   -0.469    0.000  3.449  0.061 
 H19 #35    O1 #3       3.289   -0.034    0.047   -0.080    0.000  3.368  0.034 
 H19 #35    O2 #4       2.732    0.127    0.380   -0.253    0.000  3.325  0.035 
 H20 #36    P1 #2       3.487   -0.060    0.053   -0.113    0.000  3.449  0.061 
 H21 #37    P1 #2       2.711    0.483    1.061   -0.578    0.000  3.449  0.061 
 H21 #37    O1 #3       2.682    0.222    0.524   -0.302    0.000  3.368  0.034 
 H21 #37    N1 #6       3.108    0.047    0.209   -0.162    0.000  3.667  0.028 
 H21 #37    C2 #8       3.526   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H22 #38    P1 #2       3.061    0.003    0.267   -0.264    0.000  3.449  0.061 
 H22 #38    N1 #6       2.811    0.320    0.630   -0.310    0.000  3.667  0.028 
 H22 #38    C1 #7       3.867   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H22 #38    C2 #8       3.171    0.007    0.135   -0.128    0.000  3.599  0.028 
 H22 #38    H3 #19      3.039   -0.021    0.016   -0.037    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SIZJIU

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           7
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         6    O4 #4         6
 O5 #5         6    O6 #6         6    O7 #7         6    O8 #8         6
 N1 #9        42    C1 #10        1    C2 #11       22    C3 #12       22
 C4 #13        1    C5 #14        1    C6 #15        4    C7 #16        1
 C8 #17        1    C9 #18        1    C10 #19       1    C11 #20       1
 C12 #21       1    H1 #22       21    H2 #23       21    H3 #24       21
 H4 #25       21    H5 #26       21    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5    H10 #31       5    H11 #32       5
 H12 #33       5    H13 #34       5    H14 #35       5    H15 #36       5
 H16 #37       5    H17 #38       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     O3 #3       OR     O4 #4       OR  
 O5 #5       OR     O6 #6       OR     O7 #7       OR     O8 #8       OR  
 N1 #9       NSP    C1 #10      CR     C2 #11      CR3R   C3 #12      CR3R
 C4 #13      CR     C5 #14      CR     C6 #15      CSP    C7 #16      CR  
 C8 #17      CR     C9 #18      CR     C10 #19     CR     C11 #20     CR  
 C12 #21     CR     H1 #22      HOR    H2 #23      HOR    H3 #24      HOR 
 H4 #25      HOR    H5 #26      HOR    H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC     H10 #31     HC     H11 #32     HC  
 H12 #33     HC     H13 #34     HC     H14 #35     HC     H15 #36     HC  
 H16 #37     HC     H17 #38     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.296    O2 #2     -0.680    O3 #3     -0.560    O4 #4     -0.680
 O5 #5     -0.680    O6 #6     -0.680    O7 #7     -0.560    O8 #8     -0.680
 N1 #9     -0.557    C1 #10     0.575    C2 #11    -0.047    C3 #12    -0.047
 C4 #13     0.375    C5 #14     0.000    C6 #15     0.357    C7 #16     0.560
 C8 #17     0.280    C9 #18     0.280    C10 #19    0.280    C11 #20    0.280
 C12 #21    0.280    H1 #22     0.400    H2 #23     0.400    H3 #24     0.400
 H4 #25     0.400    H5 #26     0.400    H6 #27     0.100    H7 #28     0.100
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000    H15 #36    0.000
 H16 #37    0.000    H17 #38    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    O6 #6      0.000    O7 #7      0.000    O8 #8      0.000
 N1 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    C9 #18     0.000    C10 #19    0.000    C11 #20    0.000
 C12 #21    0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H11 #32    0.000
 H12 #33    0.000    H13 #34    0.000    H14 #35    0.000    H15 #36    0.000
 H16 #37    0.000    H17 #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    132.88205
 
 Bond Stretching          3.04301
 Angle Bending           14.23717
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.41623
 Bond Torsion
     Rotatable Bonds      4.22088
     Ring Bonds          19.43263
     Total Torsion       23.65350
 Nonbonded
     vdW Repulsion       62.73279
     vdW Attraction     -41.08282
     Net vdW             21.64998
 Electrostatic           69.88217
 
     RMS gradient =  2.07E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #11         6   22     0      1.439    1.433    0.006     0.010     4.556
 O1 #1      C3 #12         6   22     0      1.434    1.433    0.001     0.000     4.556
 O2 #2      C4 #13         6    1     0      1.415    1.418   -0.003     0.003     5.047
 O2 #2      H1 #22         6   21     0      0.975    0.972    0.003     0.005     7.794
 O3 #3      C1 #10         6    1     0      1.434    1.418    0.016     0.086     5.047
 O3 #3      C7 #16         6    1     0      1.434    1.418    0.016     0.086     5.047
 O4 #4      C8 #17         6    1     0      1.438    1.418    0.020     0.135     5.047
 O4 #4      H2 #23         6   21     0      0.975    0.972    0.003     0.004     7.794
 O5 #5      C9 #18         6    1     0      1.437    1.418    0.019     0.130     5.047
 O5 #5      H3 #24         6   21     0      0.976    0.972    0.004     0.011     7.794
 O6 #6      C10 #19        6    1     0      1.432    1.418    0.014     0.065     5.047
 O6 #6      H4 #25         6   21     0      0.977    0.972    0.005     0.013     7.794
 O7 #7      C7 #16         6    1     0      1.421    1.418    0.003     0.004     5.047
 O7 #7      C11 #20        6    1     0      1.435    1.418    0.017     0.104     5.047
 O8 #8      C12 #21        6    1     0      1.425    1.418    0.007     0.018     5.047
 O8 #8      H5 #26         6   21     0      0.978    0.972    0.006     0.022     7.794
 N1 #9      C6 #15        42    4     0      1.162    1.160    0.002     0.005    16.582
 C1 #10     C2 #11         1   22     0      1.511    1.482    0.029     0.244     4.286
 C1 #10     C5 #14         1    1     0      1.546    1.508    0.038     0.417     4.258
 C1 #10     C6 #15         1    4     0      1.480    1.459    0.021     0.145     4.707
 C2 #11     C3 #12        22   22     0      1.488    1.499   -0.011     0.038     3.969
 C2 #11     H6 #27        22    5     0      1.079    1.082   -0.003     0.004     5.191
 C3 #12     C4 #13        22    1     0      1.497    1.482    0.015     0.071     4.286
 C3 #12     H7 #28        22    5     0      1.077    1.082   -0.005     0.008     5.191
 C4 #13     C5 #14         1    1     0      1.538    1.508    0.030     0.256     4.258
 C4 #13     H8 #29         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #14     H9 #30         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #14     H10 #31        1    5     0      1.099    1.093    0.006     0.011     4.766
 C7 #16     C8 #17         1    1     0      1.544    1.508    0.036     0.370     4.258
 C7 #16     H11 #32        1    5     0      1.097    1.093    0.004     0.007     4.766
 C8 #17     C9 #18         1    1     0      1.532    1.508    0.024     0.165     4.258
 C8 #17     H12 #33        1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #18     C10 #19        1    1     0      1.534    1.508    0.026     0.192     4.258
 C9 #18     H13 #34        1    5     0      1.097    1.093    0.004     0.006     4.766
 C10 #19    C11 #20        1    1     0      1.534    1.508    0.026     0.199     4.258
 C10 #19    H14 #35        1    5     0      1.098    1.093    0.005     0.007     4.766
 C11 #20    C12 #21        1    1     0      1.533    1.508    0.025     0.178     4.258
 C11 #20    H15 #36        1    5     0      1.098    1.093    0.005     0.008     4.766
 C12 #21    H16 #37        1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #21    H17 #38        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.0430


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C3    22    6   22    3      62.377     58.680      3.697      0.071      0.242
 C4   O2 #2      H1     1    6   21    0     107.613    106.503      1.110      0.021      0.793
 C1   O3 #3      C7     1    6    1    0     116.018    106.926      9.092      2.032      1.197
 C8   O4 #4      H2     1    6   21    0     106.066    106.503     -0.437      0.003      0.793
 C9   O5 #5      H3     1    6   21    0     105.385    106.503     -1.118      0.022      0.793
 C10  O6 #6      H4     1    6   21    0     106.563    106.503      0.060      0.000      0.793
 C7   O7 #7      C11    1    6    1    0     112.650    106.926      5.724      0.825      1.197
 C12  O8 #8      H5     1    6   21    0     106.165    106.503     -0.338      0.002      0.793
 O3   C1 #10     C2     6    1   22    0     114.899    108.913      5.986      0.969      1.287
 O3   C1 #10     C5     6    1    1    0     107.932    108.133     -0.201      0.001      0.992
 O3   C1 #10     C6     6    1    4    0     113.530    109.977      3.553      0.344      1.273
 C2   C1 #10     C5    22    1    1    0     104.027    110.125     -6.098      0.851      1.001
 C2   C1 #10     C6    22    1    4    0     105.367    102.556      2.811      0.199      1.174
 C5   C1 #10     C6     1    1    4    0     110.683    110.265      0.418      0.004      1.006
 O1   C2 #11     C1     6   22    1    0     116.253    113.545      2.708      0.186      1.179
 O1   C2 #11     C3     6   22   22    3      58.650     60.711     -2.061      0.019      0.205
 O1   C2 #11     H6     6   22    5    0     119.332    117.836      1.496      0.033      0.683
 C1   C2 #11     C3     1   22   22    0     108.868    118.246     -9.378      1.789      0.871
 C1   C2 #11     H6     1   22    5    0     118.414    111.788      6.626      0.554      0.604
 C3   C2 #11     H6    22   22    5    0     121.171    117.875      3.296      0.136      0.583
 O1   C3 #12     C2     6   22   22    3      58.972     60.711     -1.739      0.014      0.205
 O1   C3 #12     C4     6   22    1    0     116.466    113.545      2.921      0.216      1.179
 O1   C3 #12     H7     6   22    5    0     120.386    117.836      2.550      0.096      0.683
 C2   C3 #12     C4    22   22    1    0     108.326    118.246     -9.920      2.009      0.871
 C2   C3 #12     H7    22   22    5    0     122.124    117.875      4.249      0.224      0.583
 C4   C3 #12     H7     1   22    5    0     117.217    111.788      5.429      0.376      0.604
 O2   C4 #13     C3     6    1   22    0     110.545    108.913      1.632      0.074      1.287
 O2   C4 #13     C5     6    1    1    0     111.072    108.133      2.939      0.184      0.992
 O2   C4 #13     H8     6    1    5    0     108.962    108.577      0.385      0.003      0.781
 C3   C4 #13     C5    22    1    1    0     105.029    110.125     -5.096      0.590      1.001
 C3   C4 #13     H8    22    1    5    0     110.369    110.380     -0.011      0.000      0.618
 C5   C4 #13     H8     1    1    5    0     110.832    110.549      0.283      0.001      0.636
 C1   C5 #14     C4     1    1    1    0     105.015    109.608     -4.593      0.406      0.851
 C1   C5 #14     H9     1    1    5    0     113.341    110.549      2.792      0.107      0.636
 C1   C5 #14     H10    1    1    5    0     110.543    110.549     -0.006      0.000      0.636
 C4   C5 #14     H9     1    1    5    0     111.668    110.549      1.119      0.017      0.636
 C4   C5 #14     H10    1    1    5    0     110.304    110.549     -0.245      0.001      0.636
 H9   C5 #14     H10    5    1    5    0     106.045    108.836     -2.791      0.090      0.516
 N1   C6 #15     C1    42    4    1    0     178.568    180.000     -1.432      0.021      0.463
 O3   C7 #16     O7     6    1    6    0     110.594    111.368     -0.774      0.015      1.156
 O3   C7 #16     C8     6    1    1    0     106.716    108.133     -1.417      0.044      0.992
 O3   C7 #16     H11    6    1    5    0     108.186    108.577     -0.391      0.003      0.781
 O7   C7 #16     C8     6    1    1    0     111.709    108.133      3.576      0.271      0.992
 O7   C7 #16     H11    6    1    5    0     110.147    108.577      1.570      0.042      0.781
 C8   C7 #16     H11    1    1    5    0     109.368    110.549     -1.181      0.020      0.636
 O4   C8 #17     C7     6    1    1    0     109.267    108.133      1.134      0.028      0.992
 O4   C8 #17     C9     6    1    1    0     110.053    108.133      1.920      0.079      0.992
 O4   C8 #17     H12    6    1    5    0     106.689    108.577     -1.888      0.062      0.781
 C7   C8 #17     C9     1    1    1    0     110.788    109.608      1.180      0.026      0.851
 C7   C8 #17     H12    1    1    5    0     110.490    110.549     -0.059      0.000      0.636
 C9   C8 #17     H12    1    1    5    0     109.469    110.549     -1.080      0.016      0.636
 O5   C9 #18     C8     6    1    1    0     110.318    108.133      2.185      0.102      0.992
 O5   C9 #18     C10    6    1    1    0     108.318    108.133      0.185      0.001      0.992
 O5   C9 #18     H13    6    1    5    0     105.929    108.577     -2.648      0.122      0.781
 C8   C9 #18     C10    1    1    1    0     111.085    109.608      1.477      0.040      0.851
 C8   C9 #18     H13    1    1    5    0     110.237    110.549     -0.312      0.001      0.636
 C10  C9 #18     H13    1    1    5    0     110.811    110.549      0.262      0.001      0.636
 O6   C10 #19    C9     6    1    1    0     108.355    108.133      0.222      0.001      0.992
 O6   C10 #19    C11    6    1    1    0     111.676    108.133      3.543      0.266      0.992
 O6   C10 #19    H14    6    1    5    0     107.638    108.577     -0.939      0.015      0.781
 C9   C10 #19    C11    1    1    1    0     109.433    109.608     -0.175      0.001      0.851
 C9   C10 #19    H14    1    1    5    0     108.288    110.549     -2.261      0.072      0.636
 C11  C10 #19    H14    1    1    5    0     111.339    110.549      0.790      0.009      0.636
 O7   C11 #20    C10    6    1    1    0     109.706    108.133      1.573      0.053      0.992
 O7   C11 #20    C12    6    1    1    0     107.445    108.133     -0.688      0.010      0.992
 O7   C11 #20    H15    6    1    5    0     109.230    108.577      0.653      0.007      0.781
 C10  C11 #20    C12    1    1    1    0     112.324    109.608      2.716      0.135      0.851
 C10  C11 #20    H15    1    1    5    0     110.557    110.549      0.008      0.000      0.636
 C12  C11 #20    H15    1    1    5    0     107.475    110.549     -3.074      0.135      0.636
 O8   C12 #21    C11    6    1    1    0     110.682    108.133      2.549      0.139      0.992
 O8   C12 #21    H16    6    1    5    0     108.212    108.577     -0.365      0.002      0.781
 O8   C12 #21    H17    6    1    5    0     107.537    108.577     -1.040      0.019      0.781
 C11  C12 #21    H16    1    1    5    0     111.306    110.549      0.757      0.008      0.636
 C11  C12 #21    H17    1    1    5    0     110.651    110.549      0.102      0.000      0.636
 H16  C12 #21    H17    5    1    5    0     108.324    108.836     -0.512      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =    14.2372


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C3    22    6   22    5      62.377      3.697      0.006      0.016      0.300
 C3   O1 #1      C2    22    6   22    5      62.377      3.697      0.001      0.002      0.300
 C4   O2 #2      H1     1    6   21    0     107.613      1.110     -0.003     -0.002      0.256
 H1   O2 #2      C4    21    6    1    0     107.613      1.110      0.003      0.001      0.143
 C1   O3 #3      C7     1    6    1    0     116.018      9.092      0.016      0.110      0.309
 C7   O3 #3      C1     1    6    1    0     116.018      9.092      0.016      0.111      0.309
 C8   O4 #4      H2     1    6   21    0     106.066     -0.437      0.020     -0.006      0.256
 H2   O4 #4      C8    21    6    1    0     106.066     -0.437      0.003      0.000      0.143
 C9   O5 #5      H3     1    6   21    0     105.385     -1.118      0.019     -0.014      0.256
 H3   O5 #5      C9    21    6    1    0     105.385     -1.118      0.004     -0.002      0.143
 C10  O6 #6      H4     1    6   21    0     106.563      0.060      0.014      0.001      0.256
 H4   O6 #6      C10   21    6    1    0     106.563      0.060      0.005      0.000      0.143
 C7   O7 #7      C11    1    6    1    0     112.650      5.724      0.003      0.015      0.309
 C11  O7 #7      C7     1    6    1    0     112.650      5.724      0.017      0.077      0.309
 C12  O8 #8      H5     1    6   21    0     106.165     -0.338      0.007     -0.002      0.256
 H5   O8 #8      C12   21    6    1    0     106.165     -0.338      0.006     -0.001      0.143
 O3   C1 #10     C2     6    1   22    0     114.899      5.986      0.016      0.071      0.300
 C2   C1 #10     O3    22    1    6    0     114.899      5.986      0.029      0.131      0.300
 O3   C1 #10     C5     6    1    1    0     107.932     -0.201      0.016     -0.003      0.417
 C5   C1 #10     O3     1    1    6    0     107.932     -0.201      0.038     -0.003      0.173
 O3   C1 #10     C6     6    1    4    0     113.530      3.553      0.016      0.042      0.300
 C6   C1 #10     O3     4    1    6    0     113.530      3.553      0.021      0.057      0.300
 C2   C1 #10     C5    22    1    1    0     104.027     -6.098      0.029     -0.133      0.300
 C5   C1 #10     C2     1    1   22    0     104.027     -6.098      0.038     -0.176      0.300
 C2   C1 #10     C6    22    1    4    0     105.367      2.811      0.029      0.061      0.300
 C6   C1 #10     C2     4    1   22    0     105.367      2.811      0.021      0.045      0.300
 C5   C1 #10     C6     1    1    4    0     110.683      0.418      0.038      0.012      0.300
 C6   C1 #10     C5     4    1    1    0     110.683      0.418      0.021      0.007      0.300
 O1   C2 #11     C1     6   22    1    0     116.253      2.708      0.006      0.012      0.300
 C1   C2 #11     O1     1   22    6    0     116.253      2.708      0.029      0.059      0.300
 O1   C2 #11     C3     6   22   22    5      58.650     -2.061      0.006     -0.009      0.300
 C3   C2 #11     O1    22   22    6    5      58.650     -2.061     -0.011      0.018      0.300
 O1   C2 #11     H6     6   22    5    0     119.332      1.496      0.006      0.006      0.300
 H6   C2 #11     O1     5   22    6    0     119.332      1.496     -0.003     -0.001      0.100
 C1   C2 #11     C3     1   22   22    0     108.868     -9.378      0.029     -0.136      0.199
 C3   C2 #11     C1    22   22    1    0     108.868     -9.378     -0.011      0.011      0.039
 C1   C2 #11     H6     1   22    5    0     118.414      6.626      0.029      0.032      0.067
 H6   C2 #11     C1     5   22    1    0     118.414      6.626     -0.003     -0.009      0.174
 C3   C2 #11     H6    22   22    5    0     121.171      3.296     -0.011     -0.010      0.108
 H6   C2 #11     C3     5   22   22    0     121.171      3.296     -0.003     -0.005      0.181
 O1   C3 #12     C2     6   22   22    5      58.972     -1.739      0.001     -0.001      0.300
 C2   C3 #12     O1    22   22    6    5      58.972     -1.739     -0.011      0.015      0.300
 O1   C3 #12     C4     6   22    1    0     116.466      2.921      0.001      0.002      0.300
 C4   C3 #12     O1     1   22    6    0     116.466      2.921      0.015      0.034      0.300
 O1   C3 #12     H7     6   22    5    0     120.386      2.550      0.001      0.001      0.300
 H7   C3 #12     O1     5   22    6    0     120.386      2.550     -0.005     -0.003      0.100
 C2   C3 #12     C4    22   22    1    0     108.326     -9.920     -0.011      0.011      0.039
 C4   C3 #12     C2     1   22   22    0     108.326     -9.920      0.015     -0.076      0.199
 C2   C3 #12     H7    22   22    5    0     122.124      4.249     -0.011     -0.013      0.108
 H7   C3 #12     C2     5   22   22    0     122.124      4.249     -0.005     -0.009      0.181
 C4   C3 #12     H7     1   22    5    0     117.217      5.429      0.015      0.014      0.067
 H7   C3 #12     C4     5   22    1    0     117.217      5.429     -0.005     -0.011      0.174
 O2   C4 #13     C3     6    1   22    0     110.545      1.632     -0.003     -0.003      0.300
 C3   C4 #13     O2    22    1    6    0     110.545      1.632      0.015      0.019      0.300
 O2   C4 #13     C5     6    1    1    0     111.072      2.939     -0.003     -0.008      0.417
 C5   C4 #13     O2     1    1    6    0     111.072      2.939      0.030      0.038      0.173
 O2   C4 #13     H8     6    1    5    0     108.962      0.385     -0.003     -0.001      0.436
 H8   C4 #13     O2     5    1    6    0     108.962      0.385      0.002      0.000      0.013
 C3   C4 #13     C5    22    1    1    0     105.029     -5.096      0.015     -0.059      0.300
 C5   C4 #13     C3     1    1   22    0     105.029     -5.096      0.030     -0.114      0.300
 C3   C4 #13     H8    22    1    5    0     110.369     -0.011      0.015      0.000      0.267
 H8   C4 #13     C3     5    1   22    0     110.369     -0.011      0.002      0.000      0.055
 C5   C4 #13     H8     1    1    5    0     110.832      0.283      0.030      0.005      0.227
 H8   C4 #13     C5     5    1    1    0     110.832      0.283      0.002      0.000      0.070
 C1   C5 #14     C4     1    1    1    0     105.015     -4.593      0.038     -0.091      0.206
 C4   C5 #14     C1     1    1    1    0     105.015     -4.593      0.030     -0.071      0.206
 C1   C5 #14     H9     1    1    5    0     113.341      2.792      0.038      0.061      0.227
 H9   C5 #14     C1     5    1    1    0     113.341      2.792      0.003      0.002      0.070
 C1   C5 #14     H10    1    1    5    0     110.543     -0.006      0.038      0.000      0.227
 H10  C5 #14     C1     5    1    1    0     110.543     -0.006      0.006      0.000      0.070
 C4   C5 #14     H9     1    1    5    0     111.668      1.119      0.030      0.019      0.227
 H9   C5 #14     C4     5    1    1    0     111.668      1.119      0.003      0.001      0.070
 C4   C5 #14     H10    1    1    5    0     110.304     -0.245      0.030     -0.004      0.227
 H10  C5 #14     C4     5    1    1    0     110.304     -0.245      0.006      0.000      0.070
 H9   C5 #14     H10    5    1    5    0     106.045     -2.791      0.003     -0.003      0.115
 H10  C5 #14     H9     5    1    5    0     106.045     -2.791      0.006     -0.005      0.115
 O3   C7 #16     O7     6    1    6    0     110.594     -0.774      0.016     -0.010      0.320
 O7   C7 #16     O3     6    1    6    0     110.594     -0.774      0.003     -0.002      0.320
 O3   C7 #16     C8     6    1    1    0     106.716     -1.417      0.016     -0.023      0.417
 C8   C7 #16     O3     1    1    6    0     106.716     -1.417      0.036     -0.022      0.173
 O3   C7 #16     H11    6    1    5    0     108.186     -0.391      0.016     -0.007      0.436
 H11  C7 #16     O3     5    1    6    0     108.186     -0.391      0.004      0.000      0.013
 O7   C7 #16     C8     6    1    1    0     111.709      3.576      0.003      0.013      0.417
 C8   C7 #16     O7     1    1    6    0     111.709      3.576      0.036      0.056      0.173
 O7   C7 #16     H11    6    1    5    0     110.147      1.570      0.003      0.006      0.436
 H11  C7 #16     O7     5    1    6    0     110.147      1.570      0.004      0.000      0.013
 C8   C7 #16     H11    1    1    5    0     109.368     -1.181      0.036     -0.024      0.227
 H11  C7 #16     C8     5    1    1    0     109.368     -1.181      0.004     -0.001      0.070
 O4   C8 #17     C7     6    1    1    0     109.267      1.134      0.020      0.023      0.417
 C7   C8 #17     O4     1    1    6    0     109.267      1.134      0.036      0.018      0.173
 O4   C8 #17     C9     6    1    1    0     110.053      1.920      0.020      0.039      0.417
 C9   C8 #17     O4     1    1    6    0     110.053      1.920      0.024      0.020      0.173
 O4   C8 #17     H12    6    1    5    0     106.689     -1.888      0.020     -0.041      0.436
 H12  C8 #17     O4     5    1    6    0     106.689     -1.888      0.004      0.000      0.013
 C7   C8 #17     C9     1    1    1    0     110.788      1.180      0.036      0.022      0.206
 C9   C8 #17     C7     1    1    1    0     110.788      1.180      0.024      0.015      0.206
 C7   C8 #17     H12    1    1    5    0     110.490     -0.059      0.036     -0.001      0.227
 H12  C8 #17     C7     5    1    1    0     110.490     -0.059      0.004      0.000      0.070
 C9   C8 #17     H12    1    1    5    0     109.469     -1.080      0.024     -0.015      0.227
 H12  C8 #17     C9     5    1    1    0     109.469     -1.080      0.004     -0.001      0.070
 O5   C9 #18     C8     6    1    1    0     110.318      2.185      0.019      0.044      0.417
 C8   C9 #18     O5     1    1    6    0     110.318      2.185      0.024      0.023      0.173
 O5   C9 #18     C10    6    1    1    0     108.318      0.185      0.019      0.004      0.417
 C10  C9 #18     O5     1    1    6    0     108.318      0.185      0.026      0.002      0.173
 O5   C9 #18     H13    6    1    5    0     105.929     -2.648      0.019     -0.056      0.436
 H13  C9 #18     O5     5    1    6    0     105.929     -2.648      0.004      0.000      0.013
 C8   C9 #18     C10    1    1    1    0     111.085      1.477      0.024      0.018      0.206
 C10  C9 #18     C8     1    1    1    0     111.085      1.477      0.026      0.020      0.206
 C8   C9 #18     H13    1    1    5    0     110.237     -0.312      0.024     -0.004      0.227
 H13  C9 #18     C8     5    1    1    0     110.237     -0.312      0.004      0.000      0.070
 C10  C9 #18     H13    1    1    5    0     110.811      0.262      0.026      0.004      0.227
 H13  C9 #18     C10    5    1    1    0     110.811      0.262      0.004      0.000      0.070
 O6   C10 #19    C9     6    1    1    0     108.355      0.222      0.014      0.003      0.417
 C9   C10 #19    O6     1    1    6    0     108.355      0.222      0.026      0.002      0.173
 O6   C10 #19    C11    6    1    1    0     111.676      3.543      0.014      0.050      0.417
 C11  C10 #19    O6     1    1    6    0     111.676      3.543      0.026      0.040      0.173
 O6   C10 #19    H14    6    1    5    0     107.638     -0.939      0.014     -0.014      0.436
 H14  C10 #19    O6     5    1    6    0     107.638     -0.939      0.005      0.000      0.013
 C9   C10 #19    C11    1    1    1    0     109.433     -0.175      0.026     -0.002      0.206
 C11  C10 #19    C9     1    1    1    0     109.433     -0.175      0.026     -0.002      0.206
 C9   C10 #19    H14    1    1    5    0     108.288     -2.261      0.026     -0.033      0.227
 H14  C10 #19    C9     5    1    1    0     108.288     -2.261      0.005     -0.002      0.070
 C11  C10 #19    H14    1    1    5    0     111.339      0.790      0.026      0.012      0.227
 H14  C10 #19    C11    5    1    1    0     111.339      0.790      0.005      0.001      0.070
 O7   C11 #20    C10    6    1    1    0     109.706      1.573      0.017      0.028      0.417
 C10  C11 #20    O7     1    1    6    0     109.706      1.573      0.026      0.018      0.173
 O7   C11 #20    C12    6    1    1    0     107.445     -0.688      0.017     -0.012      0.417
 C12  C11 #20    O7     1    1    6    0     107.445     -0.688      0.025     -0.007      0.173
 O7   C11 #20    H15    6    1    5    0     109.230      0.653      0.017      0.012      0.436
 H15  C11 #20    O7     5    1    6    0     109.230      0.653      0.005      0.000      0.013
 C10  C11 #20    C12    1    1    1    0     112.324      2.716      0.026      0.037      0.206
 C12  C11 #20    C10    1    1    1    0     112.324      2.716      0.025      0.035      0.206
 C10  C11 #20    H15    1    1    5    0     110.557      0.008      0.026      0.000      0.227
 H15  C11 #20    C10    5    1    1    0     110.557      0.008      0.005      0.000      0.070
 C12  C11 #20    H15    1    1    5    0     107.475     -3.074      0.025     -0.043      0.227
 H15  C11 #20    C12    5    1    1    0     107.475     -3.074      0.005     -0.003      0.070
 O8   C12 #21    C11    6    1    1    0     110.682      2.549      0.007      0.019      0.417
 C11  C12 #21    O8     1    1    6    0     110.682      2.549      0.025      0.027      0.173
 O8   C12 #21    H16    6    1    5    0     108.212     -0.365      0.007     -0.003      0.436
 H16  C12 #21    O8     5    1    6    0     108.212     -0.365      0.001      0.000      0.013
 O8   C12 #21    H17    6    1    5    0     107.537     -1.040      0.007     -0.008      0.436
 H17  C12 #21    O8     5    1    6    0     107.537     -1.040      0.002      0.000      0.013
 C11  C12 #21    H16    1    1    5    0     111.306      0.757      0.025      0.011      0.227
 H16  C12 #21    C11    5    1    1    0     111.306      0.757      0.001      0.000      0.070
 C11  C12 #21    H17    1    1    5    0     110.651      0.102      0.025      0.001      0.227
 H17  C12 #21    C11    5    1    1    0     110.651      0.102      0.002      0.000      0.070
 H16  C12 #21    H17    5    1    5    0     108.324     -0.512      0.001      0.000      0.115
 H17  C12 #21    H16    5    1    5    0     108.324     -0.512      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4162


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #11     C1 #10     O3        6  22   1   6     0     -71.429     0.021   0.000   0.000   0.236
 O1   C2 #11     C1 #10     C5        6  22   1   1     0      46.336     0.029   0.000   0.000   0.236
 O1   C2 #11     C1 #10     C6        6  22   1   4     0     162.837     0.045   0.000   0.000   0.236
 O1   C2 #11     C3 #12     C4        6  22  22   1     0    -110.404     0.221   0.000   0.000   0.236
 O1   C2 #11     C3 #12     H7        6  22  22   5     0     108.621     0.216   0.000   0.000   0.236
 O1   C3 #12     C2 #11     C1        6  22  22   1     0     109.827     0.220   0.000   0.000   0.236
 O1   C3 #12     C2 #11     H6        6  22  22   5     0    -107.571     0.212   0.000   0.000   0.236
 O1   C3 #12     C4 #13     O2        6  22   1   6     0      74.462     0.032   0.000   0.000   0.236
 O1   C3 #12     C4 #13     C5        6  22   1   1     0     -45.418     0.033   0.000   0.000   0.236
 O1   C3 #12     C4 #13     H8        6  22   1   5     0    -164.921     0.035   0.000   0.000   0.236
 O2   C4 #13     C3 #12     C2        6   1  22  22     0     138.252     0.186   0.000   0.000   0.236
 O2   C4 #13     C3 #12     H7        6   1  22   5     0     -78.593     0.052   0.000   0.000   0.236
 O2   C4 #13     C5 #14     C1        6   1   1   1     0    -148.318     0.693  -0.688   1.757   0.477
 O2   C4 #13     C5 #14     H9        6   1   1   5     0      88.454     0.864  -0.654   1.072   0.279
 O2   C4 #13     C5 #14     H10       6   1   1   5     0     -29.199    -0.212  -0.654   1.072   0.279
 O3   C1 #10     C2 #11     C3        6   1  22  22     0    -135.038     0.201   0.000   0.000   0.236
 O3   C1 #10     C2 #11     H6        6   1  22   5     0      81.178     0.065   0.000   0.000   0.236
 O3   C1 #10     C5 #14     C4        6   1   1   1     0     150.615     0.610  -0.688   1.757   0.477
 O3   C1 #10     C5 #14     H9        6   1   1   5     0     -87.238     0.846  -0.654   1.072   0.279
 O3   C1 #10     C5 #14     H10       6   1   1   5     0      31.656    -0.183  -0.654   1.072   0.279
 O3   C7 #16     O7 #7      C11       6   1   6   1     0    -178.558     0.001   0.229  -0.710   0.722
 O3   C7 #16     C8 #17     O4        6   1   1   6     0     -65.688     1.469   0.408   1.397   0.961
 O3   C7 #16     C8 #17     C9        6   1   1   1     0     172.898     0.041  -0.688   1.757   0.477
 O3   C7 #16     C8 #17     H12       6   1   1   5     0      51.402     0.138  -0.654   1.072   0.279
 O4   C8 #17     C7 #16     O7        6   1   1   6     0     173.323     0.049   0.408   1.397   0.961
 O4   C8 #17     C7 #16     H11       6   1   1   5     0      51.120     0.132  -0.654   1.072   0.279
 O4   C8 #17     C9 #18     O5        6   1   1   6     0      69.607     1.562   0.408   1.397   0.961
 O4   C8 #17     C9 #18     C10       6   1   1   1     0    -170.264     0.076  -0.688   1.757   0.477
 O4   C8 #17     C9 #18     H13       6   1   1   5     0     -47.035     0.055  -0.654   1.072   0.279
 O5   C9 #18     C8 #17     C7        6   1   1   1     0    -169.443     0.089  -0.688   1.757   0.477
 O5   C9 #18     C8 #17     H12       6   1   1   5     0     -47.348     0.061  -0.654   1.072   0.279
 O5   C9 #18     C10 #19    O6        6   1   1   6     0     -63.707     1.426   0.408   1.397   0.961
 O5   C9 #18     C10 #19    C11       6   1   1   1     0     174.307     0.026  -0.688   1.757   0.477
 O5   C9 #18     C10 #19    H14       6   1   1   5     0      52.773     0.165  -0.654   1.072   0.279
 O6   C10 #19    C9 #18     C8        6   1   1   1     0     174.984     0.020  -0.688   1.757   0.477
 O6   C10 #19    C9 #18     H13       6   1   1   5     0      52.086     0.151  -0.654   1.072   0.279
 O6   C10 #19    C11 #20    O7        6   1   1   6     0    -178.871     0.001   0.408   1.397   0.961
 O6   C10 #19    C11 #20    C12       6   1   1   1     0      61.703     0.856  -0.688   1.757   0.477
 O6   C10 #19    C11 #20    H15       6   1   1   5     0     -58.343     0.279  -0.654   1.072   0.279
 O7   C7 #16     O3 #3      C1        6   1   6   1     0     -53.093    -0.247   0.229  -0.710   0.722
 O7   C7 #16     C8 #17     C9        6   1   1   1     0      51.909     0.553  -0.688   1.757   0.477
 O7   C7 #16     C8 #17     H12       6   1   1   5     0     -69.588     0.518  -0.654   1.072   0.279
 O7   C11 #20    C10 #19    C9        6   1   1   1     0     -58.900     0.767  -0.688   1.757   0.477
 O7   C11 #20    C10 #19    H14       6   1   1   5     0      60.775     0.330  -0.654   1.072   0.279
 O7   C11 #20    C12 #21    O8        6   1   1   6     0     -62.823     1.408   0.408   1.397   0.961
 O7   C11 #20    C12 #21    H16       6   1   1   5     0     176.792     0.005  -0.654   1.072   0.279
 O7   C11 #20    C12 #21    H17       6   1   1   5     0      56.287     0.236  -0.654   1.072   0.279
 O8   C12 #21    C11 #20    C10       6   1   1   1     0      57.915     0.736  -0.688   1.757   0.477
 O8   C12 #21    C11 #20    H15       6   1   1   5     0     179.734     0.000  -0.654   1.072   0.279
 C1   O3 #3      C7 #16     C8        1   6   1   1     0    -174.790     0.019  -0.681   0.755   0.755
 C1   O3 #3      C7 #16     H11       1   6   1   5     0      67.620     0.689   0.571   0.319   0.570
 C1   C2 #11     O1 #1      C3        1  22   6  22     0     -96.993     0.147   0.000   0.000   0.217
 C1   C2 #11     C3 #12     C4        1  22  22   1     5      -0.577     0.236   0.000   0.000   0.236
 C1   C2 #11     C3 #12     H7        1  22  22   5     0    -141.552     0.169   0.000   0.000   0.236
 C1   C5 #14     C4 #13     C3        1   1   1  22     5     -28.790     0.800   0.200  -0.800   1.500
 C1   C5 #14     C4 #13     H8        1   1   1   5     0      90.403    -0.178   0.639  -0.630   0.264
 C2   O1 #1      C3 #12     C4       22   6  22   1     0      96.339     0.144   0.000   0.000   0.217
 C2   O1 #1      C3 #12     H7       22   6  22   5     0    -111.509     0.206   0.000   0.000   0.217
 C2   C1 #10     O3 #3      C7       22   1   6   1     0     -43.665     0.034   0.000   0.000   0.200
 C2   C1 #10     C5 #14     C4       22   1   1   1     5      28.138     0.833   0.200  -0.800   1.500
 C2   C1 #10     C5 #14     H9       22   1   1   5     0     150.285     0.148   0.000   0.000   0.300
 C2   C1 #10     C5 #14     H10      22   1   1   5     0     -90.821     0.156   0.000   0.000   0.300
 C2   C3 #12     C4 #13     C5       22  22   1   1     5      18.372     0.185   0.000   0.000   0.236
 C2   C3 #12     C4 #13     H8       22  22   1   5     0    -101.131     0.183   0.000   0.000   0.236
 C3   O1 #1      C2 #11     H6       22   6  22   5     0     110.664     0.204   0.000   0.000   0.217
 C3   C2 #11     C1 #10     C5       22  22   1   1     5     -17.274     0.191   0.000   0.000   0.236
 C3   C2 #11     C1 #10     C6       22  22   1   4     0      99.227     0.173   0.000   0.000   0.236
 C3   C4 #13     O2 #2      H1       22   1   6  21     0     -47.111     0.022   0.000   0.000   0.200
 C3   C4 #13     C5 #14     H9       22   1   1   5     0    -152.018     0.134   0.000   0.000   0.300
 C3   C4 #13     C5 #14     H10      22   1   1   5     0      90.330     0.153   0.000   0.000   0.300
 C4   C3 #12     C2 #11     H6        1  22  22   5     0     142.025     0.166   0.000   0.000   0.236
 C4   C5 #14     C1 #10     C6        1   1   1   4     0     -84.586     0.108   0.000   0.000   0.300
 C5   C1 #10     O3 #3      C7        1   1   6   1     0    -159.200     0.276  -0.681   0.755   0.755
 C5   C1 #10     C2 #11     H6        1   1  22   5     0    -161.058     0.053   0.000   0.000   0.236
 C5   C4 #13     O2 #2      H1        1   1   6  21     0      69.067     0.249   0.000   0.270   0.237
 C5   C4 #13     C3 #12     H7        1   1  22   5     0     161.527     0.051   0.000   0.000   0.236
 C6   C1 #10     O3 #3      C7        4   1   6   1     0      77.719     0.040   0.000   0.000   0.200
 C6   C1 #10     C2 #11     H6        4   1  22   5     0     -44.556     0.037   0.000   0.000   0.236
 C6   C1 #10     C5 #14     H9        4   1   1   5     0      37.562     0.092   0.000   0.000   0.300
 C6   C1 #10     C5 #14     H10       4   1   1   5     0     156.455     0.100   0.000   0.000   0.300
 C7   O7 #7      C11 #20    C10       1   6   1   1     0      63.456     0.118  -0.681   0.755   0.755
 C7   O7 #7      C11 #20    C12       1   6   1   1     0    -174.168     0.023  -0.681   0.755   0.755
 C7   O7 #7      C11 #20    H15       1   6   1   5     0     -57.873     0.668   0.571   0.319   0.570
 C7   C8 #17     O4 #4      H2        1   1   6  21     0      64.889     0.225   0.000   0.270   0.237
 C7   C8 #17     C9 #18     C10       1   1   1   1     0     -49.314     0.502   0.103   0.681   0.332
 C7   C8 #17     C9 #18     H13       1   1   1   5     0      73.915    -0.140   0.639  -0.630   0.264
 C8   C7 #16     O7 #7      C11       1   1   6   1     0     -59.851     0.053  -0.681   0.755   0.755
 C8   C9 #18     O5 #5      H3        1   1   6  21     0     177.293     0.002   0.000   0.270   0.237
 C8   C9 #18     C10 #19    C11       1   1   1   1     0      52.998     0.528   0.103   0.681   0.332
 C8   C9 #18     C10 #19    H14       1   1   1   5     0     -68.536    -0.096   0.639  -0.630   0.264
 C9   C8 #17     O4 #4      H2        1   1   6  21     0    -173.252     0.011   0.000   0.270   0.237
 C9   C8 #17     C7 #16     H11       1   1   1   5     0     -70.295    -0.112   0.639  -0.630   0.264
 C9   C10 #19    O6 #6      H4        1   1   6  21     0     156.333     0.123   0.000   0.270   0.237
 C9   C10 #19    C11 #20    C12       1   1   1   1     0    -178.326     0.001   0.103   0.681   0.332
 C9   C10 #19    C11 #20    H15       1   1   1   5     0      61.628    -0.016   0.639  -0.630   0.264
 C10  C9 #18     O5 #5      H3        1   1   6  21     0      55.512     0.187   0.000   0.270   0.237
 C10  C9 #18     C8 #17     H12       1   1   1   5     0      72.781    -0.132   0.639  -0.630   0.264
 C10  C11 #20    C12 #21    H16       1   1   1   5     0     -62.470    -0.027   0.639  -0.630   0.264
 C10  C11 #20    C12 #21    H17       1   1   1   5     0     177.025     0.000   0.639  -0.630   0.264
 C11  O7 #7      C7 #16     H11       1   6   1   5     0      61.903     0.670   0.571   0.319   0.570
 C11  C10 #19    O6 #6      H4        1   1   6  21     0     -83.065     0.342   0.000   0.270   0.237
 C11  C10 #19    C9 #18     H13       1   1   1   5     0     -69.901    -0.109   0.639  -0.630   0.264
 C11  C12 #21    O8 #8      H5        1   1   6  21     0      64.953     0.226   0.000   0.270   0.237
 C12  C11 #20    C10 #19    H14       1   1   1   5     0     -58.652     0.027   0.639  -0.630   0.264
 H1   O2 #2      C4 #13     H8       21   6   1   5     0    -168.564     0.025   0.596  -0.276   0.346
 H2   O4 #4      C8 #17     H12      21   6   1   5     0     -54.577     0.294   0.596  -0.276   0.346
 H3   O5 #5      C9 #18     H13      21   6   1   5     0     -63.415     0.213   0.596  -0.276   0.346
 H4   O6 #6      C10 #19    H14      21   6   1   5     0      39.434     0.508   0.596  -0.276   0.346
 H5   O8 #8      C12 #21    H16      21   6   1   5     0    -172.833     0.010   0.596  -0.276   0.346
 H5   O8 #8      C12 #21    H17      21   6   1   5     0     -56.021     0.279   0.596  -0.276   0.346
 H6   C2 #11     C3 #12     H7        5  22  22   5     0       1.050     0.236   0.000   0.000   0.236
 H7   C3 #12     C4 #13     H8        5  22   1   5     0      42.024     0.049   0.000   0.000   0.236
 H8   C4 #13     C5 #14     H9        5   1   1   5     0     -32.825    -0.012   0.284  -1.386   0.314
 H8   C4 #13     C5 #14     H10       5   1   1   5     0    -150.477    -0.165   0.284  -1.386   0.314
 H11  C7 #16     C8 #17     H12       5   1   1   5     0     168.209    -0.026   0.284  -1.386   0.314
 H12  C8 #17     C9 #18     H13       5   1   1   5     0    -163.989    -0.048   0.284  -1.386   0.314
 H13  C9 #18     C10 #19    H14       5   1   1   5     0     168.565    -0.024   0.284  -1.386   0.314
 H14  C10 #19    C11 #20    H15       5   1   1   5     0    -178.697     0.000   0.284  -1.386   0.314
 H15  C11 #20    C12 #21    H16       5   1   1   5     0      59.348    -0.811   0.284  -1.386   0.314
 H15  C11 #20    C12 #21    H17       5   1   1   5     0     -61.157    -0.853   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    23.6535


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    95.753    21.650    62.733   -41.083    69.882     4.221

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.070    0.070    0.469   -0.398   16.067  3.558  0.076 
 O3 #3      O1 #1       3.139    0.015    0.360   -0.345   12.945  3.558  0.076 
 O4 #4      O3 #3       2.846    0.454    1.104   -0.650   32.746  3.558  0.076 
 O5 #5      O4 #4       2.957    0.215    0.723   -0.508   38.303  3.558  0.076 
 O6 #6      O5 #5       2.829    0.505    1.181   -0.676   40.007  3.558  0.076 
 O7 #7      O4 #4       3.690   -0.072    0.048   -0.120   25.356  3.558  0.076 
 O7 #7      O5 #5       4.152   -0.045    0.010   -0.055   30.093  3.558  0.076 
 O7 #7      O6 #6       3.698   -0.072    0.046   -0.118   25.303  3.558  0.076 
 O8 #8      O6 #6       3.517   -0.076    0.089   -0.165   43.050  3.558  0.076 
 O8 #8      O7 #7       2.840    0.471    1.129   -0.658   32.813  3.558  0.076 
 N1 #9      O3 #3       3.483   -0.052    0.175   -0.227   21.992  3.742  0.071 
 N1 #9      O7 #7       3.332   -0.002    0.301   -0.303   30.634  3.742  0.071 
 N1 #9      O8 #8       4.230   -0.049    0.014   -0.064   29.395  3.742  0.071 
 C1 #10     O2 #2       3.650   -0.065    0.103   -0.168  -26.321  3.771  0.068 
 C1 #10     O4 #4       4.205   -0.050    0.016   -0.066  -30.517  3.771  0.068 
 C1 #10     O7 #7       2.817    1.111    2.008   -0.896  -27.968  3.771  0.068 
 C2 #11     O2 #2       3.550   -0.051    0.158   -0.209    2.211  3.799  0.067 
 C2 #11     O7 #7       3.175    0.165    0.596   -0.431    2.710  3.799  0.067 
 C2 #11     N1 #9       3.363    0.094    0.484   -0.389    1.911  3.938  0.070 
 C3 #12     O3 #3       3.606   -0.059    0.130   -0.189    1.793  3.799  0.067 
 C3 #12     N1 #9       4.091   -0.066    0.043   -0.109    2.100  3.938  0.070 
 C4 #13     O3 #3       3.646   -0.065    0.104   -0.169  -14.152  3.771  0.068 
 C4 #13     N1 #9       3.975   -0.069    0.057   -0.126  -17.236  3.914  0.070 
 C5 #14     O1 #1       2.757    1.456    2.484   -1.029    0.000  3.771  0.068 
 C5 #14     O7 #7       4.321   -0.044    0.011   -0.055    0.000  3.771  0.068 
 C5 #14     N1 #9       3.499   -0.008    0.282   -0.290    0.000  3.914  0.070 
 C6 #15     O1 #1       3.697   -0.054    0.129   -0.183   -7.025  3.909  0.064 
 C6 #15     O7 #7       2.820    1.607    2.658   -1.052  -23.142  3.909  0.064 
 C6 #15     C3 #12      3.217    0.495    1.117   -0.622   -1.280  4.073  0.067 
 C6 #15     C4 #13      3.134    0.680    1.388   -0.707   10.474  4.053  0.067 
 C7 #16     O1 #1       3.550   -0.056    0.145   -0.201  -15.289  3.771  0.068 
 C7 #16     O5 #5       3.792   -0.068    0.063   -0.131  -24.688  3.771  0.068 
 C7 #16     O6 #6       4.194   -0.051    0.017   -0.068  -29.797  3.771  0.068 
 C7 #16     O8 #8       4.190   -0.051    0.017   -0.068  -29.826  3.771  0.068 
 C7 #16     N1 #9       4.000   -0.068    0.053   -0.121  -25.580  3.914  0.070 
 C7 #16     C2 #11      2.875    1.589    2.665   -1.076   -2.241  3.961  0.068 
 C7 #16     C3 #12      4.270   -0.057    0.026   -0.083   -2.023  3.961  0.068 
 C7 #16     C5 #14      3.717   -0.057    0.141   -0.198    0.000  3.938  0.068 
 C7 #16     C6 #15      3.130    0.693    1.406   -0.713   15.661  4.053  0.067 
 C8 #17     O6 #6       3.767   -0.068    0.069   -0.137  -12.425  3.771  0.068 
 C8 #17     C1 #10      3.732   -0.059    0.134   -0.193   10.604  3.938  0.068 
 C8 #17     C2 #11      4.353   -0.053    0.020   -0.073   -0.992  3.961  0.068 
 C8 #17     C6 #15      4.403   -0.055    0.023   -0.078    7.456  4.053  0.067 
 C9 #18     O3 #3       3.753   -0.068    0.072   -0.140  -10.267  3.771  0.068 
 C9 #18     O7 #7       2.879    0.829    1.609   -0.780  -13.331  3.771  0.068 
 C9 #18     O8 #8       4.337   -0.043    0.011   -0.054  -14.413  3.771  0.068 
 C10 #19    O3 #3       4.174   -0.052    0.018   -0.070  -12.326  3.771  0.068 
 C10 #19    O4 #4       3.784   -0.068    0.065   -0.133  -12.368  3.771  0.068 
 C10 #19    O8 #8       2.939    0.614    1.297   -0.683  -15.863  3.771  0.068 
 C10 #19    C7 #16      2.892    1.379    2.378   -0.999   13.274  3.938  0.068 
 C11 #20    O3 #3       3.640   -0.065    0.106   -0.171  -10.582  3.771  0.068 
 C11 #20    O4 #4       4.155   -0.053    0.019   -0.072  -15.035  3.771  0.068 
 C11 #20    O5 #5       3.757   -0.068    0.071   -0.139  -12.457  3.771  0.068 
 C11 #20    N1 #9       4.511   -0.044    0.011   -0.055  -11.358  3.914  0.070 
 C11 #20    C1 #10      4.180   -0.060    0.031   -0.092   12.639  3.938  0.068 
 C11 #20    C2 #11      4.239   -0.059    0.028   -0.087   -1.019  3.961  0.068 
 C11 #20    C6 #15      4.161   -0.065    0.048   -0.112    7.884  4.053  0.067 
 C11 #20    C8 #17      2.895    1.360    2.352   -0.992    6.630  3.938  0.068 
 C12 #21    O6 #6       2.998    0.448    1.050   -0.602  -15.557  3.771  0.068 
 C12 #21    N1 #9       4.465   -0.046    0.013   -0.059  -11.473  3.914  0.070 
 C12 #21    C6 #15      4.496   -0.050    0.017   -0.068    7.303  4.053  0.067 
 C12 #21    C7 #16      3.693   -0.054    0.152   -0.206   10.433  3.938  0.068 
 C12 #21    C8 #17      4.321   -0.053    0.020   -0.074    5.956  3.938  0.068 
 C12 #21    C9 #18      3.886   -0.068    0.080   -0.148    4.961  3.938  0.068 
 H1 #22     C2 #11      3.498   -0.029    0.015   -0.045   -1.759  3.299  0.033 
 H1 #22     C3 #12      2.461    0.548    0.985   -0.437   -1.865  3.299  0.033 
 H1 #22     C5 #14      2.663    0.147    0.401   -0.254    0.000  3.276  0.033 
 H2 #23     O3 #3       2.480   -0.019    0.018   -0.037  -29.406  2.469  0.019 
 H2 #23     C7 #16      2.600    0.225    0.522   -0.297   21.056  3.276  0.033 
 H2 #23     C9 #18      3.257   -0.033    0.036   -0.069    8.434  3.276  0.033 
 H3 #24     O6 #6       2.372   -0.018    0.031   -0.049  -37.298  2.469  0.019 
 H3 #24     C8 #17      3.258   -0.033    0.035   -0.068    8.432  3.276  0.033 
 H3 #24     C10 #19     2.490    0.431    0.822   -0.391   10.983  3.276  0.033 
 H4 #25     C9 #18      3.210   -0.033    0.043   -0.076    8.558  3.276  0.033 
 H4 #25     C11 #20     2.787    0.050    0.239   -0.189    9.831  3.276  0.033 
 H4 #25     C12 #21     2.829    0.029    0.201   -0.172   12.916  3.276  0.033 
 H5 #26     O7 #7       2.480   -0.019    0.018   -0.037  -29.404  2.469  0.019 
 H5 #26     C6 #15      3.657   -0.026    0.012   -0.038   12.794  3.384  0.032 
 H5 #26     C10 #19     3.264   -0.033    0.035   -0.068   11.221  3.276  0.033 
 H5 #26     C11 #20     2.610    0.211    0.500   -0.289   10.488  3.276  0.033 
 H6 #27     O3 #3       3.020   -0.015    0.118   -0.132   -4.543  3.325  0.035 
 H6 #27     O7 #7       2.846    0.044    0.239   -0.194   -6.422  3.325  0.035 
 H6 #27     N1 #9       3.359   -0.025    0.063   -0.087   -5.426  3.563  0.030 
 H6 #27     C4 #13      3.358   -0.021    0.067   -0.088    2.741  3.599  0.028 
 H6 #27     C5 #14      3.406   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H6 #27     C6 #15      2.617    0.952    1.476   -0.523    3.335  3.763  0.025 
 H6 #27     C7 #16      2.946    0.109    0.315   -0.206    6.207  3.599  0.028 
 H6 #27     C11 #20     3.660   -0.028    0.023   -0.050    2.506  3.599  0.028 
 H7 #28     O2 #2       2.891    0.023    0.198   -0.176   -5.759  3.325  0.035 
 H7 #28     C1 #10      3.379   -0.023    0.062   -0.085    4.176  3.599  0.028 
 H7 #28     C5 #14      3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H7 #28     C6 #15      3.877   -0.024    0.017   -0.041    3.019  3.763  0.025 
 H7 #28     H6 #27      2.619    0.005    0.103   -0.098    0.933  2.970  0.022 
 H8 #29     O1 #1       3.403   -0.034    0.026   -0.061    0.000  3.325  0.035 
 H8 #29     N1 #9       3.674   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H8 #29     C1 #10      2.953    0.104    0.307   -0.203    0.000  3.599  0.028 
 H8 #29     C2 #11      3.019    0.078    0.261   -0.183    0.000  3.633  0.027 
 H8 #29     C6 #15      3.122    0.073    0.242   -0.169    0.000  3.763  0.025 
 H8 #29     H1 #22      2.844   -0.021    0.017   -0.037    0.000  2.792  0.021 
 H8 #29     H7 #28      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H9 #30     O2 #2       2.953    0.001    0.154   -0.153    0.000  3.325  0.035 
 H9 #30     O3 #3       2.934    0.007    0.166   -0.160    0.000  3.325  0.035 
 H9 #30     N1 #9       3.418   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H9 #30     C2 #11      3.351   -0.017    0.076   -0.093    0.000  3.633  0.027 
 H9 #30     C3 #12      3.341   -0.016    0.079   -0.095    0.000  3.633  0.027 
 H9 #30     C6 #15      2.643    0.853    1.344   -0.491    0.000  3.763  0.025 
 H9 #30     H8 #29      2.402    0.105    0.276   -0.171    0.000  2.970  0.022 
 H10 #31    O1 #1       2.808    0.066    0.278   -0.212    0.000  3.325  0.035 
 H10 #31    O2 #2       2.515    0.491    0.922   -0.431    0.000  3.325  0.035 
 H10 #31    O3 #3       2.482    0.583    1.051   -0.468    0.000  3.325  0.035 
 H10 #31    C2 #11      2.921    0.150    0.376   -0.226    0.000  3.633  0.027 
 H10 #31    C3 #12      2.914    0.156    0.385   -0.230    0.000  3.633  0.027 
 H10 #31    C6 #15      3.408   -0.009    0.086   -0.096    0.000  3.763  0.025 
 H10 #31    C7 #16      3.782   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H10 #31    H1 #22      2.397    0.024    0.138   -0.114    0.000  2.792  0.021 
 H10 #31    H8 #29      3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H11 #32    O1 #1       2.964   -0.002    0.147   -0.149    0.000  3.325  0.035 
 H11 #32    O4 #4       2.613    0.282    0.619   -0.337    0.000  3.325  0.035 
 H11 #32    C1 #10      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H11 #32    C2 #11      2.611    0.723    1.187   -0.464    0.000  3.633  0.027 
 H11 #32    C6 #15      3.664   -0.025    0.035   -0.060    0.000  3.763  0.025 
 H11 #32    C9 #18      2.852    0.196    0.450   -0.254    0.000  3.599  0.028 
 H11 #32    C10 #19     3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H11 #32    C11 #20     2.658    0.533    0.933   -0.399    0.000  3.599  0.028 
 H11 #32    H2 #23      2.885   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H11 #32    H6 #27      2.610    0.007    0.107   -0.100    0.000  2.970  0.022 
 H12 #33    O3 #3       2.580    0.341    0.706   -0.365    0.000  3.325  0.035 
 H12 #33    O5 #5       2.596    0.311    0.662   -0.351    0.000  3.325  0.035 
 H12 #33    O7 #7       2.806    0.067    0.280   -0.213    0.000  3.325  0.035 
 H12 #33    C10 #19     2.871    0.175    0.419   -0.244    0.000  3.599  0.028 
 H12 #33    C11 #20     3.402   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H12 #33    H2 #23      2.221    0.139    0.325   -0.187    0.000  2.792  0.021 
 H12 #33    H11 #32     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #34    O4 #4       2.602    0.301    0.647   -0.346    0.000  3.325  0.035 
 H13 #34    O6 #6       2.612    0.283    0.620   -0.338    0.000  3.325  0.035 
 H13 #34    O7 #7       3.380   -0.035    0.029   -0.063    0.000  3.325  0.035 
 H13 #34    C7 #16      2.893    0.154    0.385   -0.232    0.000  3.599  0.028 
 H13 #34    C11 #20     2.837    0.213    0.476   -0.263    0.000  3.599  0.028 
 H13 #34    H3 #24      2.258    0.103    0.271   -0.168    0.000  2.792  0.021 
 H13 #34    H11 #32     2.784   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H13 #34    H12 #33     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H14 #35    O5 #5       2.580    0.342    0.708   -0.366    0.000  3.325  0.035 
 H14 #35    O7 #7       2.714    0.145    0.409   -0.264    0.000  3.325  0.035 
 H14 #35    O8 #8       2.627    0.258    0.583   -0.325    0.000  3.325  0.035 
 H14 #35    C7 #16      3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H14 #35    C8 #17      2.818    0.237    0.512   -0.274    0.000  3.599  0.028 
 H14 #35    C12 #21     2.807    0.252    0.534   -0.282    0.000  3.599  0.028 
 H14 #35    H3 #24      2.743   -0.021    0.026   -0.047    0.000  2.792  0.021 
 H14 #35    H4 #25      2.152    0.226    0.455   -0.229    0.000  2.792  0.021 
 H14 #35    H5 #26      2.884   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H14 #35    H12 #33     2.725   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H14 #35    H13 #34     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H15 #36    O6 #6       2.718    0.141    0.403   -0.262    0.000  3.325  0.035 
 H15 #36    O8 #8       3.356   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H15 #36    C7 #16      2.616    0.646    1.088   -0.442    0.000  3.599  0.028 
 H15 #36    C8 #17      3.247   -0.008    0.101   -0.110    0.000  3.599  0.028 
 H15 #36    C9 #18      2.764    0.316    0.626   -0.311    0.000  3.599  0.028 
 H15 #36    H11 #32     2.419    0.093    0.256   -0.164    0.000  2.970  0.022 
 H15 #36    H13 #34     2.654   -0.002    0.087   -0.090    0.000  2.970  0.022 
 H15 #36    H14 #35     3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H16 #37    O6 #6       2.724    0.134    0.392   -0.258    0.000  3.325  0.035 
 H16 #37    O7 #7       3.357   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H16 #37    C10 #19     2.834    0.217    0.482   -0.265    0.000  3.599  0.028 
 H16 #37    H4 #25      2.389    0.027    0.143   -0.116    0.000  2.792  0.021 
 H16 #37    H5 #26      2.839   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H16 #37    H15 #36     2.481    0.054    0.193   -0.139    0.000  2.970  0.022 
 H17 #38    O7 #7       2.624    0.263    0.590   -0.328    0.000  3.325  0.035 
 H17 #38    C10 #19     3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H17 #38    H5 #26      2.233    0.126    0.306   -0.180    0.000  2.792  0.021 
 H17 #38    H15 #36     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SIZWUT

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          14
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    N1 #3        66    C2 #4        64
 C3 #5        63    C4 #6         3    N2 #7        10    O1 #8         7
 C5 #9         1    C6 #10        2    C7 #11        2    C8 #12        1
 C9 #13        1    O2 #14        6    O3 #15        6    H1 #16        5
 H2 #17       28    H3 #18       28    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    N1 #3       N5B    C2 #4       C5B 
 C3 #5       C5A    C4 #6       C=ON   N2 #7       NC=O   O1 #8       O=CN
 C5 #9       CR     C6 #10      C=C    C7 #11      C=C    C8 #12      CR  
 C9 #13      CR     O2 #14      OR     O3 #15      OR     H1 #16      HC  
 H2 #17      HNCO   H3 #18      HNCO   H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2      0.198    N1 #3     -0.565    C2 #4      0.141
 C3 #5     -0.110    C4 #6      0.716    N2 #7     -0.800    O1 #8     -0.570
 C5 #9      0.598    C6 #10    -0.288    C7 #11    -0.288    C8 #12     0.418
 C9 #13     0.280    O2 #14    -0.560    O3 #15    -0.680    H1 #16     0.150
 H2 #17     0.370    H3 #18     0.370    H4 #19     0.000    H5 #20     0.150
 H6 #21     0.150    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N2 #7      0.000    O1 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    O2 #14     0.000    O3 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     57.15654
 
 Bond Stretching          2.21886
 Angle Bending            9.84082
 Out-of-Plane Bending    -0.02935
 Stretch-Bend            -0.31666
 Bond Torsion
     Rotatable Bonds      2.19936
     Ring Bonds          -0.91368
     Total Torsion        1.28568
 Nonbonded
     vdW Repulsion       23.89307
     vdW Attraction     -17.59449
     Net vdW              6.29858
 Electrostatic           37.85860
 
     RMS gradient =  4.62E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.726    1.717    0.009     0.023     3.589
 S1 #1      C3 #5         44   63     0      1.710    1.717   -0.007     0.014     3.589
 C1 #2      N1 #3         63   66     0      1.322    1.313    0.009     0.044     8.326
 C1 #2      C5 #9         63    1     0      1.510    1.471    0.039     0.452     4.481
 N1 #3      C2 #4         66   64     0      1.400    1.369    0.031     0.289     4.456
 C2 #4      C3 #5         64   63     0      1.381    1.377    0.004     0.009     7.118
 C2 #4      C4 #6         64    3     1      1.463    1.431    0.032     0.363     5.288
 C3 #5      H1 #16        63    5     0      1.082    1.080    0.002     0.001     5.531
 C4 #6      N2 #7          3   10     0      1.365    1.369   -0.004     0.006     5.829
 C4 #6      O1 #8          3    7     0      1.226    1.222    0.004     0.012    12.950
 N2 #7      H2 #17        10   28     0      1.008    1.015   -0.007     0.022     6.663
 N2 #7      H3 #18        10   28     0      1.013    1.015   -0.002     0.002     6.663
 C5 #9      C6 #10         1    2     0      1.491    1.482    0.009     0.025     4.539
 C5 #9      O2 #14         1    6     0      1.450    1.418    0.032     0.352     5.047
 C5 #9      H4 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #10     C7 #11         2    2     0      1.332    1.333   -0.001     0.000     9.505
 C6 #10     H5 #20         2    5     0      1.080    1.083   -0.003     0.003     5.170
 C7 #11     C8 #12         2    1     0      1.487    1.482    0.005     0.007     4.539
 C7 #11     H6 #21         2    5     0      1.080    1.083   -0.003     0.003     5.170
 C8 #12     C9 #13         1    1     0      1.532    1.508    0.024     0.164     4.258
 C8 #12     O2 #14         1    6     0      1.451    1.418    0.033     0.362     5.047
 C8 #12     H7 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #13     O3 #15         1    6     0      1.429    1.418    0.011     0.042     5.047
 C9 #13     H8 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #13     H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 O3 #15     H10 #25        6   21     0      0.977    0.972    0.005     0.015     7.794

      TOTAL BOND STRAIN ENERGY =     2.2189


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      90.009     88.495      1.514      0.098      1.962
 S1   C1 #2      N1    44   63   66    0     114.867    114.516      0.351      0.002      0.854
 S1   C1 #2      C5    44   63    1    0     121.107    122.101     -0.994      0.020      0.902
 N1   C1 #2      C5    66   63    1    0     124.016    127.610     -3.594      0.251      0.865
 C1   N1 #3      C2    63   66   64    0     110.247    103.779      6.468      1.056      1.206
 N1   C2 #4      C3    66   64   63    0     114.489    111.621      2.868      0.183      1.038
 N1   C2 #4      C4    66   64    3    1     121.577    121.821     -0.244      0.001      0.949
 C3   C2 #4      C4    63   64    3    1     123.934    124.890     -0.956      0.017      0.828
 S1   C3 #5      C2    44   63   64    0     110.383    108.480      1.903      0.067      0.853
 S1   C3 #5      H1    44   63    5    0     121.724    126.141     -4.417      0.173      0.393
 C2   C3 #5      H1    64   63    5    0     127.893    131.721     -3.828      0.190      0.577
 C2   C4 #6      N2    64    3   10    1     113.766    113.233      0.533      0.007      1.098
 C2   C4 #6      O1    64    3    7    1     124.290    124.133      0.157      0.001      1.071
 N2   C4 #6      O1    10    3    7    0     121.944    127.152     -5.208      0.559      0.907
 C4   N2 #7      H2     3   10   28    0     119.401    120.277     -0.876      0.010      0.575
 C4   N2 #7      H3     3   10   28    0     119.369    120.277     -0.908      0.010      0.575
 H2   N2 #7      H3    28   10   28    0     120.947    115.630      5.317      0.260      0.435
 C1   C5 #9      C6    63    1    2    0     117.107    114.692      2.415      0.118      0.935
 C1   C5 #9      O2    63    1    6    0     108.604    106.535      2.069      0.125      1.351
 C1   C5 #9      H4    63    1    5    0     108.895    110.467     -1.572      0.034      0.621
 C6   C5 #9      O2     2    1    6    0     105.181    108.699     -3.518      0.299      1.074
 C6   C5 #9      H4     2    1    5    0     109.409    110.292     -0.883      0.011      0.632
 O2   C5 #9      H4     6    1    5    0     107.182    108.577     -1.395      0.034      0.781
 C5   C6 #10     C7     1    2    2    0     110.220    122.141    -11.921      2.268      0.672
 C5   C6 #10     H5     1    2    5    0     123.978    120.108      3.870      0.142      0.446
 C7   C6 #10     H5     2    2    5    0     125.791    121.004      4.787      0.260      0.535
 C6   C7 #11     C8     2    2    1    0     109.899    122.141    -12.242      2.396      0.672
 C6   C7 #11     H6     2    2    5    0     125.597    121.004      4.593      0.239      0.535
 C8   C7 #11     H6     1    2    5    0     124.485    120.108      4.377      0.182      0.446
 C7   C8 #12     C9     2    1    1    0     114.096    109.445      4.651      0.338      0.736
 C7   C8 #12     O2     2    1    6    0     105.533    108.699     -3.166      0.241      1.074
 C7   C8 #12     H7     2    1    5    0     111.094    110.292      0.802      0.009      0.632
 C9   C8 #12     O2     1    1    6    0     108.304    108.133      0.171      0.001      0.992
 C9   C8 #12     H7     1    1    5    0     110.296    110.549     -0.253      0.001      0.636
 O2   C8 #12     H7     6    1    5    0     107.139    108.577     -1.438      0.036      0.781
 C8   C9 #13     O3     1    1    6    0     110.022    108.133      1.889      0.077      0.992
 C8   C9 #13     H8     1    1    5    0     111.214    110.549      0.665      0.006      0.636
 C8   C9 #13     H9     1    1    5    0     111.480    110.549      0.931      0.012      0.636
 O3   C9 #13     H8     6    1    5    0     108.116    108.577     -0.461      0.004      0.781
 O3   C9 #13     H9     6    1    5    0     107.255    108.577     -1.322      0.030      0.781
 H8   C9 #13     H9     5    1    5    0     108.612    108.836     -0.224      0.001      0.516
 C5   O2 #14     C8     1    6    1    0     108.453    106.926      1.527      0.061      1.197
 C9   O3 #15     H10    1    6   21    0     105.577    106.503     -0.926      0.015      0.793

     TOTAL ANGLE STRAIN ENERGY =     9.8408


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      90.009      1.514      0.009      0.021      0.591
 C3   S1 #1      C1    63   44   63    0      90.009      1.514     -0.007     -0.017      0.591
 S1   C1 #2      N1    44   63   66    0     114.867      0.351      0.009      0.005      0.542
 N1   C1 #2      S1    66   63   44    0     114.867      0.351      0.009      0.003      0.365
 S1   C1 #2      C5    44   63    1    0     121.107     -0.994      0.009     -0.012      0.500
 C5   C1 #2      S1     1   63   44    0     121.107     -0.994      0.039     -0.029      0.300
 N1   C1 #2      C5    66   63    1    0     124.016     -3.594      0.009     -0.023      0.300
 C5   C1 #2      N1     1   63   66    0     124.016     -3.594      0.039     -0.105      0.300
 C1   N1 #3      C2    63   66   64    0     110.247      6.468      0.009      0.030      0.213
 C2   N1 #3      C1    64   66   63    0     110.247      6.468      0.031     -0.087     -0.173
 N1   C2 #4      C3    66   64   63    0     114.489      2.868      0.031      0.017      0.078
 C3   C2 #4      N1    63   64   66    0     114.489      2.868      0.004      0.005      0.171
 N1   C2 #4      C4    66   64    3    1     121.577     -0.244      0.031     -0.006      0.300
 C4   C2 #4      N1     3   64   66    1     121.577     -0.244      0.032     -0.006      0.300
 C3   C2 #4      C4    63   64    3    1     123.934     -0.956      0.004     -0.003      0.300
 C4   C2 #4      C3     3   64   63    1     123.934     -0.956      0.032     -0.023      0.300
 S1   C3 #5      C2    44   63   64    0     110.383      1.903     -0.007     -0.020      0.581
 C2   C3 #5      S1    64   63   44    0     110.383      1.903      0.004      0.009      0.426
 S1   C3 #5      H1    44   63    5    0     121.724     -4.417     -0.007      0.036      0.446
 H1   C3 #5      S1     5   63   44    0     121.724     -4.417      0.002      0.000     -0.015
 C2   C3 #5      H1    64   63    5    0     127.893     -3.828      0.004     -0.015      0.370
 H1   C3 #5      C2     5   63   64    0     127.893     -3.828      0.002     -0.001      0.055
 C2   C4 #6      N2    64    3   10    2     113.766      0.533      0.032      0.013      0.300
 N2   C4 #6      C2    10    3   64    2     113.766      0.533     -0.004     -0.002      0.300
 C2   C4 #6      O1    64    3    7    2     124.290      0.157      0.032      0.004      0.300
 O1   C4 #6      C2     7    3   64    2     124.290      0.157      0.004      0.000      0.300
 N2   C4 #6      O1    10    3    7    0     121.944     -5.208     -0.004      0.017      0.353
 O1   C4 #6      N2     7    3   10    0     121.944     -5.208      0.004     -0.036      0.771
 C4   N2 #7      H2     3   10   28    0     119.401     -0.876     -0.004      0.001      0.137
 H2   N2 #7      C4    28   10    3    0     119.401     -0.876     -0.007      0.001      0.066
 C4   N2 #7      H3     3   10   28    0     119.369     -0.908     -0.004      0.001      0.137
 H3   N2 #7      C4    28   10    3    0     119.369     -0.908     -0.002      0.000      0.066
 H2   N2 #7      H3    28   10   28    0     120.947      5.317     -0.007     -0.007      0.081
 H3   N2 #7      H2    28   10   28    0     120.947      5.317     -0.002     -0.002      0.081
 C1   C5 #9      C6    63    1    2    0     117.107      2.415      0.039      0.071      0.300
 C6   C5 #9      C1     2    1   63    0     117.107      2.415      0.009      0.016      0.300
 C1   C5 #9      O2    63    1    6    0     108.604      2.069      0.039      0.061      0.300
 O2   C5 #9      C1     6    1   63    0     108.604      2.069      0.032      0.050      0.300
 C1   C5 #9      H4    63    1    5    0     108.895     -1.572      0.039     -0.046      0.300
 H4   C5 #9      C1     5    1   63    0     108.895     -1.572      0.004     -0.001      0.100
 C6   C5 #9      O2     2    1    6    0     105.181     -3.518      0.009     -0.014      0.183
 O2   C5 #9      C6     6    1    2    0     105.181     -3.518      0.032     -0.110      0.387
 C6   C5 #9      H4     2    1    5    0     109.409     -0.883      0.009     -0.005      0.234
 H4   C5 #9      C6     5    1    2    0     109.409     -0.883      0.004     -0.001      0.088
 O2   C5 #9      H4     6    1    5    0     107.182     -1.395      0.032     -0.049      0.436
 H4   C5 #9      O2     5    1    6    0     107.182     -1.395      0.004      0.000      0.013
 C5   C6 #10     C7     1    2    2    0     110.220    -11.921      0.009     -0.054      0.203
 C7   C6 #10     C5     2    2    1    0     110.220    -11.921     -0.001      0.005      0.207
 C5   C6 #10     H5     1    2    5    0     123.978      3.870      0.009      0.018      0.215
 H5   C6 #10     C5     5    2    1    0     123.978      3.870     -0.003     -0.004      0.128
 C7   C6 #10     H5     2    2    5    0     125.791      4.787     -0.001     -0.002      0.207
 H5   C6 #10     C7     5    2    2    0     125.791      4.787     -0.003     -0.006      0.157
 C6   C7 #11     C8     2    2    1    0     109.899    -12.242     -0.001      0.005      0.207
 C8   C7 #11     C6     1    2    2    0     109.899    -12.242      0.005     -0.029      0.203
 C6   C7 #11     H6     2    2    5    0     125.597      4.593     -0.001     -0.002      0.207
 H6   C7 #11     C6     5    2    2    0     125.597      4.593     -0.003     -0.005      0.157
 C8   C7 #11     H6     1    2    5    0     124.485      4.377      0.005      0.011      0.215
 H6   C7 #11     C8     5    2    1    0     124.485      4.377     -0.003     -0.004      0.128
 C7   C8 #12     C9     2    1    1    0     114.096      4.651      0.005      0.011      0.197
 C9   C8 #12     C7     1    1    2    0     114.096      4.651      0.024      0.038      0.136
 C7   C8 #12     O2     2    1    6    0     105.533     -3.166      0.005     -0.007      0.183
 O2   C8 #12     C7     6    1    2    0     105.533     -3.166      0.033     -0.100      0.387
 C7   C8 #12     H7     2    1    5    0     111.094      0.802      0.005      0.002      0.234
 H7   C8 #12     C7     5    1    2    0     111.094      0.802      0.003      0.000      0.088
 C9   C8 #12     O2     1    1    6    0     108.304      0.171      0.024      0.002      0.173
 O2   C8 #12     C9     6    1    1    0     108.304      0.171      0.033      0.006      0.417
 C9   C8 #12     H7     1    1    5    0     110.296     -0.253      0.024     -0.003      0.227
 H7   C8 #12     C9     5    1    1    0     110.296     -0.253      0.003      0.000      0.070
 O2   C8 #12     H7     6    1    5    0     107.139     -1.438      0.033     -0.051      0.436
 H7   C8 #12     O2     5    1    6    0     107.139     -1.438      0.003      0.000      0.013
 C8   C9 #13     O3     1    1    6    0     110.022      1.889      0.024      0.019      0.173
 O3   C9 #13     C8     6    1    1    0     110.022      1.889      0.011      0.022      0.417
 C8   C9 #13     H8     1    1    5    0     111.214      0.665      0.024      0.009      0.227
 H8   C9 #13     C8     5    1    1    0     111.214      0.665      0.001      0.000      0.070
 C8   C9 #13     H9     1    1    5    0     111.480      0.931      0.024      0.013      0.227
 H9   C9 #13     C8     5    1    1    0     111.480      0.931      0.002      0.000      0.070
 O3   C9 #13     H8     6    1    5    0     108.116     -0.461      0.011     -0.005      0.436
 H8   C9 #13     O3     5    1    6    0     108.116     -0.461      0.001      0.000      0.013
 O3   C9 #13     H9     6    1    5    0     107.255     -1.322      0.011     -0.016      0.436
 H9   C9 #13     O3     5    1    6    0     107.255     -1.322      0.002      0.000      0.013
 H8   C9 #13     H9     5    1    5    0     108.612     -0.224      0.001      0.000      0.115
 H9   C9 #13     H8     5    1    5    0     108.612     -0.224      0.002      0.000      0.115
 C5   O2 #14     C8     1    6    1    0     108.453      1.527      0.032      0.038      0.309
 C8   O2 #14     C5     1    6    1    0     108.453      1.527      0.033      0.039      0.309
 C9   O3 #15     H10    1    6   21    0     105.577     -0.926      0.011     -0.006      0.256
 H10  O3 #15     C9    21    6    1    0     105.577     -0.926      0.005     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3167


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   C5 #9         44 63 66  1        -0.931       0.001      0.050
 S1   C1   C5   N1 #3         44 63  1 66         0.986       0.001      0.050
 N1   C1   C5   S1 #1         66 63  1 44        -1.019       0.001      0.050
 N1   C2   C3   C4 #6         66 64 63  3         0.000       0.000      0.040
 N1   C2   C4   C3 #5         66 64  3 63         0.000       0.000      0.040
 C3   C2   C4   N1 #3         63 64  3 66         0.000       0.000      0.040
 S1   C3   C2   H1 #16        44 63 64  5         0.000       0.000      0.014
 S1   C3   H1   C2 #4         44 63  5 64         0.000       0.000      0.014
 C2   C3   H1   S1 #1         64 63  5 44         0.000       0.000      0.014
 C2   C4   N2   O1 #8         64  3 10  7        -0.150       0.000      0.116
 C2   C4   O1   N2 #7         64  3  7 10         0.166       0.000      0.116
 N2   C4   O1   C2 #4         10  3  7 64        -0.161       0.000      0.116
 C4   N2   H2   H3 #18         3 10 28 28         5.277      -0.012     -0.019
 C4   N2   H3   H2 #17         3 10 28 28        -5.275      -0.012     -0.019
 H2   N2   H3   C4 #6         28 10 28  3         5.361      -0.012     -0.019
 C5   C6   C7   H5 #20         1  2  2  5        -0.938       0.000      0.013
 C5   C6   H5   C7 #11         1  2  5  2         1.061       0.000      0.013
 C7   C6   H5   C5 #9          2  2  5  1        -1.085       0.000      0.013
 C6   C7   C8   H6 #21         2  2  1  5        -1.226       0.000      0.013
 C6   C7   H6   C8 #12         2  2  5  1         1.417       0.001      0.013
 C8   C7   H6   C6 #10         1  2  5  2        -1.398       0.001      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0293


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      C2       44  63  66  64     0      -0.790     0.001   0.000   7.000   0.000
 S1   C1 #2      C5 #9      C6       44  63   1   2     0     -62.433     0.000   0.000   0.000   0.000
 S1   C1 #2      C5 #9      O2       44  63   1   6     0      56.429     0.000   0.000   0.000   0.000
 S1   C1 #2      C5 #9      H4       44  63   1   5     0     172.831     0.000   0.000   0.000   0.000
 S1   C3 #5      C2 #4      N1       44  63  64  66     0      -0.062     0.000   0.000   7.000   0.000
 S1   C3 #5      C2 #4      C4       44  63  64   3     0     179.927     0.000   0.000   7.000   0.000
 C1   S1 #1      C3 #5      C2       63  44  63  64     0      -0.310     0.000   0.000   7.000   0.000
 C1   S1 #1      C3 #5      H1       63  44  63   5     0     179.657     0.000   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C3       63  66  64  63     0       0.543     0.001   0.000   7.000   0.000
 C1   N1 #3      C2 #4      C4       63  66  64   3     0    -179.447     0.001   0.000   7.000   0.000
 C1   C5 #9      C6 #10     C7       63   1   2   2     0     125.688    -0.636   0.000   0.000  -0.650
 C1   C5 #9      C6 #10     H5       63   1   2   5     0     -55.443     0.000   0.000   0.000   0.000
 C1   C5 #9      O2 #14     C8       63   1   6   1     0    -134.318     0.173   0.000   0.000   0.200
 N1   C1 #2      S1 #1      C3       66  63  44  63     0       0.657     0.001   0.000   7.000   0.000
 N1   C1 #2      C5 #9      C6       66  63   1   2     0     116.377     0.000   0.000   0.000   0.000
 N1   C1 #2      C5 #9      O2       66  63   1   6     0    -124.761     0.000   0.000   0.000   0.000
 N1   C1 #2      C5 #9      H4       66  63   1   5     0      -8.359     0.000   0.000   0.000   0.000
 N1   C2 #4      C3 #5      H1       66  64  63   5     0     179.974     0.000   0.000   7.000   0.000
 N1   C2 #4      C4 #6      N2       66  64   3  10     1       0.357     0.000   0.000   2.500   0.000
 N1   C2 #4      C4 #6      O1       66  64   3   7     1    -179.824     0.000   0.000   2.500   0.000
 C2   N1 #3      C1 #2      C5       64  66  63   1     0    -179.667     0.000   0.000   7.000   0.000
 C2   C4 #6      N2 #7      H2       64   3  10  28     2     176.947     0.017   0.000   6.000   0.000
 C2   C4 #6      N2 #7      H3       64   3  10  28     2       3.005     0.016   0.000   6.000   0.000
 C3   S1 #1      C1 #2      C5       63  44  63   1     0     179.570     0.000   0.000   7.000   0.000
 C3   C2 #4      C4 #6      N2       63  64   3  10     1    -179.631     0.000   0.000   2.500   0.000
 C3   C2 #4      C4 #6      O1       63  64   3   7     1       0.187     0.000   0.000   2.500   0.000
 C4   C2 #4      C3 #5      H1        3  64  63   5     0      -0.037     0.000   0.000   7.000   0.000
 O1   C4 #6      N2 #7      H2        7   3  10  28     0      -2.877     0.995   1.435   4.975  -0.454
 O1   C4 #6      N2 #7      H3        7   3  10  28     0    -176.819     0.013   1.435   4.975  -0.454
 C5   C6 #10     C7 #11     C8        1   2   2   1     5       0.141     0.000   0.000  12.000   0.000
 C5   C6 #10     C7 #11     H6        1   2   2   5     0     178.634     0.007   0.000  12.000   0.000
 C5   O2 #14     C8 #12     C7        1   6   1   2     5       8.309     0.377   0.000  -0.200   0.400
 C5   O2 #14     C8 #12     C9        1   6   1   1     0     130.875     1.009  -0.681   0.755   0.755
 C5   O2 #14     C8 #12     H7        1   6   1   5     0    -110.156     1.001   0.571   0.319   0.570
 C6   C5 #9      O2 #14     C8        2   1   6   1     5      -8.197     0.378   0.000  -0.200   0.400
 C6   C7 #11     C8 #12     C9        2   2   1   1     0    -124.018    -0.544  -0.494   0.274  -0.630
 C6   C7 #11     C8 #12     O2        2   2   1   6     5      -5.242    -0.638   0.000   0.000  -0.650
 C6   C7 #11     C8 #12     H7        2   2   1   5     0     110.546    -0.700   0.501  -0.410  -0.535
 C7   C6 #10     C5 #9      O2        2   2   1   6     5       5.009    -0.639   0.000   0.000  -0.650
 C7   C6 #10     C5 #9      H4        2   2   1   5     0    -109.835    -0.695   0.501  -0.410  -0.535
 C7   C8 #12     C9 #13     O3        2   1   1   6     0     178.567     0.000   0.000   0.000   0.300
 C7   C8 #12     C9 #13     H8        2   1   1   5     0     -61.668    -0.081   0.321  -0.411   0.144
 C7   C8 #12     C9 #13     H9        2   1   1   5     0      59.707    -0.065   0.321  -0.411   0.144
 C8   C7 #11     C6 #10     H5        1   2   2   5     0    -178.703     0.006   0.000  12.000   0.000
 C8   C9 #13     O3 #15     H10       1   1   6  21     0     -49.468     0.174   0.000   0.270   0.237
 C8   O2 #14     C5 #9      H4        1   6   1   5     0     108.182     1.002   0.571   0.319   0.570
 C9   C8 #12     C7 #11     H6        1   1   2   5     0      57.469     0.059   0.075   0.000   0.358
 O2   C5 #9      C6 #10     H5        6   1   2   5     0    -176.122     0.005   0.000   0.136   0.396
 O2   C8 #12     C7 #11     H6        6   1   2   5     0     176.245     0.004   0.000   0.136   0.396
 O2   C8 #12     C9 #13     O3        6   1   1   6     0      61.377     1.379   0.408   1.397   0.961
 O2   C8 #12     C9 #13     H8        6   1   1   5     0    -178.858     0.001  -0.654   1.072   0.279
 O2   C8 #12     C9 #13     H9        6   1   1   5     0     -57.482     0.261  -0.654   1.072   0.279
 O3   C9 #13     C8 #12     H7        6   1   1   5     0     -55.577     0.221  -0.654   1.072   0.279
 H4   C5 #9      C6 #10     H5        5   1   2   5     0      69.034    -0.542  -0.523  -0.228   0.208
 H5   C6 #10     C7 #11     H6        5   2   2   5     0      -0.210     0.000   0.000  12.000   0.000
 H6   C7 #11     C8 #12     H7        5   2   1   5     0     -67.967    -0.547  -0.523  -0.228   0.208
 H7   C8 #12     C9 #13     H8        5   1   1   5     0      64.188    -0.916   0.284  -1.386   0.314
 H7   C8 #12     C9 #13     H9        5   1   1   5     0    -174.437    -0.006   0.284  -1.386   0.314
 H8   C9 #13     O3 #15     H10       5   1   6  21     0    -171.098     0.015   0.596  -0.276   0.346
 H9   C9 #13     O3 #15     H10       5   1   6  21     0      71.951     0.174   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     1.2857


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    46.357     6.299    23.893   -17.594    37.859     2.199

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      S1 #1       3.967   -0.110    0.265   -0.375   -3.552  4.198  0.129 
 C4 #6      C1 #2       3.614    0.013    0.315   -0.302    9.641  4.095  0.067 
 N2 #7      S1 #1       4.873   -0.076    0.016   -0.092    4.317  4.162  0.130 
 N2 #7      C1 #2       4.054   -0.068    0.068   -0.136  -12.822  4.055  0.068 
 N2 #7      N1 #3       2.747    1.560    2.645   -1.085   40.273  3.767  0.070 
 N2 #7      C3 #5       3.673   -0.025    0.234   -0.259    5.887  4.055  0.068 
 O1 #8      S1 #1       4.594   -0.076    0.021   -0.097    3.260  4.040  0.113 
 O1 #8      N1 #3       3.632   -0.072    0.057   -0.129   21.793  3.559  0.074 
 O1 #8      C3 #5       2.927    0.989    1.789   -0.800    5.245  3.916  0.061 
 C5 #9      C2 #4       3.689   -0.024    0.231   -0.255    5.627  4.075  0.067 
 C5 #9      C3 #5       3.911   -0.062    0.112   -0.174   -4.137  4.075  0.067 
 C6 #10     S1 #1       3.409    0.874    2.054   -1.180    1.660  4.286  0.134 
 C6 #10     N1 #3       3.582   -0.023    0.217   -0.240   11.172  3.955  0.063 
 C6 #10     C2 #4       4.649   -0.051    0.018   -0.069   -2.876  4.193  0.068 
 C6 #10     C3 #5       4.692   -0.049    0.016   -0.065    2.220  4.193  0.068 
 C7 #11     S1 #1       4.016   -0.106    0.303   -0.409    1.883  4.286  0.134 
 C7 #11     C1 #2       3.506    0.164    0.598   -0.434   -3.998  4.193  0.068 
 C8 #12     S1 #1       3.989   -0.116    0.231   -0.348   -2.750  4.180  0.128 
 C8 #12     C1 #2       3.523    0.057    0.400   -0.343    5.775  4.075  0.067 
 C9 #13     S1 #1       4.134   -0.128    0.148   -0.275   -1.778  4.180  0.128 
 C9 #13     C1 #2       4.276   -0.061    0.036   -0.097    4.258  4.075  0.067 
 C9 #13     C5 #9       3.513   -0.005    0.281   -0.285   11.708  3.938  0.068 
 C9 #13     C6 #10      3.473    0.095    0.471   -0.376   -5.704  4.075  0.067 
 O2 #14     S1 #1       3.167    1.030    2.191   -1.161    3.468  4.057  0.117 
 O2 #14     N1 #3       3.487   -0.072    0.107   -0.179   22.290  3.590  0.074 
 O2 #14     C2 #4       4.501   -0.041    0.011   -0.052   -5.770  3.936  0.063 
 O2 #14     C3 #5       4.484   -0.042    0.011   -0.053    4.512  3.936  0.063 
 O3 #15     S1 #1       4.736   -0.069    0.015   -0.084    3.775  4.057  0.117 
 O3 #15     C5 #9       4.217   -0.049    0.016   -0.065  -31.653  3.771  0.068 
 O3 #15     C7 #11      3.767   -0.058    0.109   -0.167   12.786  3.936  0.063 
 O3 #15     O2 #14      2.839    0.474    1.134   -0.660   32.826  3.558  0.076 
 H1 #16     C1 #2       3.492   -0.015    0.069   -0.084    2.089  3.793  0.025 
 H1 #16     N1 #3       3.379   -0.034    0.032   -0.066   -6.158  3.368  0.034 
 H1 #16     C4 #6       2.885    0.185    0.431   -0.245    9.114  3.633  0.027 
 H1 #16     O1 #8       2.836    0.031    0.217   -0.187   -9.839  3.280  0.036 
 H2 #17     C2 #4       3.304   -0.030    0.046   -0.076    3.880  3.403  0.031 
 H2 #17     O1 #8       2.514   -0.018    0.013   -0.032  -20.483  2.443  0.019 
 H3 #18     C1 #2       3.616   -0.028    0.014   -0.042    6.640  3.403  0.031 
 H3 #18     N1 #3       2.309   -0.012    0.048   -0.060  -29.442  2.494  0.018 
 H3 #18     C2 #4       2.494    0.653    1.121   -0.467    5.114  3.403  0.031 
 H4 #19     S1 #1       3.729   -0.039    0.086   -0.125    0.000  3.929  0.044 
 H4 #19     N1 #3       2.610    0.332    0.683   -0.351    0.000  3.368  0.034 
 H4 #19     C2 #4       3.976   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H4 #19     C7 #11      2.979    0.198    0.434   -0.236    0.000  3.793  0.025 
 H4 #19     C8 #12      2.980    0.086    0.277   -0.192    0.000  3.599  0.028 
 H5 #20     S1 #1       3.824   -0.043    0.063   -0.106   -1.029  3.929  0.044 
 H5 #20     C1 #2       2.998    0.179    0.405   -0.226    2.428  3.793  0.025 
 H5 #20     C8 #12      3.357   -0.021    0.067   -0.088    4.585  3.599  0.028 
 H5 #20     O2 #14      3.374   -0.035    0.029   -0.064   -6.110  3.325  0.035 
 H5 #20     H4 #19      2.694   -0.008    0.073   -0.082    0.000  2.970  0.022 
 H6 #21     C5 #9       3.364   -0.022    0.066   -0.087    6.545  3.599  0.028 
 H6 #21     C9 #13      2.971    0.091    0.287   -0.195    3.462  3.599  0.028 
 H6 #21     O2 #14      3.379   -0.035    0.029   -0.064   -6.102  3.325  0.035 
 H6 #21     H5 #20      2.593    0.011    0.116   -0.104    2.120  2.970  0.022 
 H7 #22     C5 #9       2.994    0.077    0.263   -0.186    0.000  3.599  0.028 
 H7 #22     C6 #10      2.994    0.183    0.411   -0.228    0.000  3.793  0.025 
 H7 #22     O3 #15      2.658    0.213    0.515   -0.302    0.000  3.325  0.035 
 H7 #22     H6 #21      2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H8 #23     C6 #10      4.005   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H8 #23     C7 #11      2.827    0.415    0.744   -0.329    0.000  3.793  0.025 
 H8 #23     O2 #14      3.380   -0.035    0.029   -0.063    0.000  3.325  0.035 
 H8 #23     H6 #21      2.860   -0.020    0.035   -0.055    0.000  2.970  0.022 
 H8 #23     H7 #22      2.551    0.024    0.140   -0.116    0.000  2.970  0.022 
 H9 #24     S1 #1       3.388    0.042    0.276   -0.234    0.000  3.929  0.044 
 H9 #24     C1 #2       3.932   -0.023    0.015   -0.039    0.000  3.793  0.025 
 H9 #24     C5 #9       3.531   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H9 #24     C6 #10      3.505   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H9 #24     C7 #11      2.817    0.435    0.772   -0.337    0.000  3.793  0.025 
 H9 #24     O2 #14      2.670    0.196    0.489   -0.293    0.000  3.325  0.035 
 H9 #24     H7 #22      3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #25    C8 #12      2.471    0.477    0.888   -0.411   16.526  3.276  0.033 
 H10 #25    O2 #14      2.347   -0.017    0.036   -0.053  -31.036  2.469  0.019 
 H10 #25    H7 #22      2.756   -0.021    0.025   -0.046    0.000  2.792  0.021 
 H10 #25    H8 #23      2.834   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H10 #25    H9 #24      2.331    0.053    0.190   -0.137    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SLFNMB04

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    N1 #7        40    S1 #8        18
 O1 #9        32    O2 #10       32    N2 #11       43    C7 #12       64
 C8 #13       64    C9 #14       63    O3 #15       59    N3 #16       65
 C10 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22       28    H6 #23       28    H7 #24       28
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     N1 #7       NC=C   S1 #8       SO2N
 O1 #9       O2S    O2 #10      O2S    N2 #11      NSO2   C7 #12      C5B 
 C8 #13      C5B    C9 #14      C5A    O3 #15      OFUR   N3 #16      N5A 
 C10 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HNCC   H6 #23      HNCC   H7 #24      HNSO
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.009
 C5 #5     -0.150    C6 #6     -0.150    N1 #7     -0.900    S1 #8      1.447
 O1 #9     -0.650    O2 #10    -0.650    N2 #11    -0.703    C7 #12     0.434
 C8 #13    -0.150    C9 #14    -0.040    O3 #15    -0.019    N3 #16    -0.410
 C10 #17    0.180    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.400    H6 #23     0.400    H7 #24     0.420
 H8 #25     0.150    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    S1 #8      0.000
 O1 #9      0.000    O2 #10     0.000    N2 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    O3 #15     0.000    N3 #16     0.000
 C10 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -75.26360
 
 Bond Stretching          2.18429
 Angle Bending            7.11297
 Out-of-Plane Bending     0.76370
 Stretch-Bend            -0.74430
 Bond Torsion
     Rotatable Bonds     -0.45287
     Ring Bonds           0.59980
     Total Torsion        0.14693
 Nonbonded
     vdW Repulsion       42.65834
     vdW Attraction     -25.38158
     Net vdW             17.27676
 Electrostatic         -102.00394
 
     RMS gradient =  5.28E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.399    1.374    0.025     0.234     5.573
 C1 #1      C6 #6         37   37     0      1.399    1.374    0.025     0.236     5.573
 C1 #1      N1 #7         37   40     0      1.398    1.398    0.000     0.000     6.168
 C2 #2      C3 #3         37   37     0      1.397    1.374    0.023     0.206     5.573
 C2 #2      H1 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #3      C4 #4         37   37     0      1.397    1.374    0.023     0.195     5.573
 C3 #3      H2 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #4      C5 #5         37   37     0      1.396    1.374    0.022     0.180     5.573
 C4 #4      S1 #8         37   18     0      1.777    1.770    0.007     0.012     3.281
 C5 #5      C6 #6         37   37     0      1.398    1.374    0.024     0.211     5.573
 C5 #5      H3 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      H4 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 N1 #7      H5 #22        40   28     0      1.015    1.018   -0.003     0.003     6.576
 N1 #7      H6 #23        40   28     0      1.015    1.018   -0.003     0.004     6.576
 S1 #8      O1 #9         18   32     0      1.447    1.450   -0.003     0.006    10.748
 S1 #8      O2 #10        18   32     0      1.448    1.450   -0.002     0.005    10.748
 S1 #8      N2 #11        18   43     0      1.661    1.710   -0.049     0.637     3.301
 N2 #11     C7 #12        43   64     0      1.381    1.399   -0.018     0.129     5.389
 N2 #11     H7 #24        43   28     0      1.016    1.028   -0.012     0.065     6.265
 C7 #12     C8 #13        64   64     0      1.409    1.418   -0.009     0.027     4.313
 C7 #12     N3 #16        64   65     0      1.335    1.335    0.000     0.000     8.258
 C8 #13     C9 #14        64   63     0      1.373    1.377   -0.004     0.008     7.118
 C8 #13     H8 #25        64    5     0      1.079    1.080   -0.001     0.000     5.506
 C9 #14     O3 #15        63   59     0      1.359    1.360   -0.001     0.000     5.787
 C9 #14     C10 #17       63    1     0      1.473    1.471    0.002     0.001     4.481
 O3 #15     N3 #16        59   65     0      1.383    1.388   -0.005     0.007     4.756
 C10 #17    H9 #26         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #17    H10 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #17    H11 #28        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.1843


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.814    119.977     -1.163      0.020      0.669
 C2   C1 #1      N1    37   37   40    0     120.141    121.633     -1.492      0.052      1.045
 C6   C1 #1      N1    37   37   40    0     120.153    121.633     -1.480      0.051      1.045
 C1   C2 #2      C3    37   37   37    0     120.807    119.977      0.830      0.010      0.669
 C1   C2 #2      H1    37   37    5    0     120.119    120.571     -0.452      0.003      0.563
 C3   C2 #2      H1    37   37    5    0     119.074    120.571     -1.497      0.028      0.563
 C2   C3 #3      C4    37   37   37    0     119.423    119.977     -0.554      0.005      0.669
 C2   C3 #3      H2    37   37    5    0     119.663    120.571     -0.908      0.010      0.563
 C4   C3 #3      H2    37   37    5    0     120.903    120.571      0.332      0.001      0.563
 C3   C4 #4      C5    37   37   37    0     120.505    119.977      0.528      0.004      0.669
 C3   C4 #4      S1    37   37   18    0     119.208    113.991      5.217      0.592      1.029
 C5   C4 #4      S1    37   37   18    0     120.255    113.991      6.264      0.846      1.029
 C4   C5 #5      C6    37   37   37    0     119.390    119.977     -0.587      0.005      0.669
 C4   C5 #5      H3    37   37    5    0     121.085    120.571      0.514      0.003      0.563
 C6   C5 #5      H3    37   37    5    0     119.514    120.571     -1.057      0.014      0.563
 C1   C6 #6      C5    37   37   37    0     120.845    119.977      0.868      0.011      0.669
 C1   C6 #6      H4    37   37    5    0     120.090    120.571     -0.481      0.003      0.563
 C5   C6 #6      H4    37   37    5    0     119.064    120.571     -1.507      0.028      0.563
 C1   N1 #7      H5    37   40   28    0     114.226    110.288      3.938      0.219      0.662
 C1   N1 #7      H6    37   40   28    0     114.294    110.288      4.006      0.226      0.662
 H5   N1 #7      H6    28   40   28    0     112.342    109.160      3.182      0.122      0.560
 C4   S1 #8      O1    37   18   32    0     107.013    105.280      1.733      0.097      1.497
 C4   S1 #8      O2    37   18   32    0     108.309    105.280      3.029      0.295      1.497
 C4   S1 #8      N2    37   18   43    0     102.664     99.200      3.464      0.363      1.416
 O1   S1 #8      O2    32   18   32    0     121.352    120.924      0.428      0.006      1.569
 O1   S1 #8      N2    32   18   43    0     106.854    108.548     -1.694      0.100      1.569
 O2   S1 #8      N2    32   18   43    0     109.077    108.548      0.529      0.010      1.569
 S1   N2 #11     C7    18   43   64    0     125.936    116.279      9.657      2.113      1.108
 S1   N2 #11     H7    18   43   28    0     116.043    116.881     -0.838      0.010      0.628
 C7   N2 #11     H7    64   43   28    0     117.257    115.293      1.964      0.055      0.658
 N2   C7 #12     C8    43   64   64    0     129.403    124.876      4.527      0.391      0.898
 N2   C7 #12     N3    43   64   65    0     119.289    123.706     -4.417      0.452      1.024
 C8   C7 #12     N3    64   64   65    0     111.307    113.570     -2.263      0.105      0.916
 C7   C8 #13     C9    64   64   63    0     104.386    108.239     -3.853      0.289      0.866
 C7   C8 #13     H8    64   64    5    0     129.085    127.405      1.681      0.033      0.546
 C9   C8 #13     H8    63   64    5    0     126.518    126.170      0.348      0.001      0.501
 C8   C9 #14     O3    64   63   59    0     109.123    110.108     -0.985      0.022      1.035
 C8   C9 #14     C10   64   63    1    0     134.414    131.378      3.036      0.146      0.737
 O3   C9 #14     C10   59   63    1    0     116.462    115.253      1.209      0.037      1.175
 C9   O3 #15     N3    63   59   65    0     109.299    107.755      1.544      0.090      1.750
 C7   N3 #16     O3    64   65   59    0     105.883    103.452      2.431      0.228      1.788
 C9   C10 #17    H9    63    1    5    0     110.527    110.467      0.060      0.000      0.621
 C9   C10 #17    H10   63    1    5    0     111.028    110.467      0.561      0.004      0.621
 C9   C10 #17    H11   63    1    5    0     110.529    110.467      0.062      0.000      0.621
 H9   C10 #17    H10    5    1    5    0     108.129    108.836     -0.707      0.006      0.516
 H9   C10 #17    H11    5    1    5    0     108.422    108.836     -0.414      0.002      0.516
 H10  C10 #17    H11    5    1    5    0     108.112    108.836     -0.724      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.1130


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.814     -1.163      0.025      0.030     -0.411
 C6   C1 #1      C2    37   37   37    0     118.814     -1.163      0.025      0.030     -0.411
 C2   C1 #1      N1    37   37   40    0     120.141     -1.492      0.025     -0.040      0.429
 N1   C1 #1      C2    40   37   37    0     120.141     -1.492      0.000     -0.001      0.901
 C6   C1 #1      N1    37   37   40    0     120.153     -1.480      0.025     -0.040      0.429
 N1   C1 #1      C6    40   37   37    0     120.153     -1.480      0.000     -0.001      0.901
 C1   C2 #2      C3    37   37   37    0     120.807      0.830      0.025     -0.021     -0.411
 C3   C2 #2      C1    37   37   37    0     120.807      0.830      0.023     -0.020     -0.411
 C1   C2 #2      H1    37   37    5    0     120.119     -0.452      0.025     -0.007      0.250
 H1   C2 #2      C1     5   37   37    0     120.119     -0.452      0.003     -0.001      0.279
 C3   C2 #2      H1    37   37    5    0     119.074     -1.497      0.023     -0.022      0.250
 H1   C2 #2      C3     5   37   37    0     119.074     -1.497      0.003     -0.004      0.279
 C2   C3 #3      C4    37   37   37    0     119.423     -0.554      0.023      0.013     -0.411
 C4   C3 #3      C2    37   37   37    0     119.423     -0.554      0.023      0.013     -0.411
 C2   C3 #3      H2    37   37    5    0     119.663     -0.908      0.023     -0.013      0.250
 H2   C3 #3      C2     5   37   37    0     119.663     -0.908      0.003     -0.002      0.279
 C4   C3 #3      H2    37   37    5    0     120.903      0.332      0.023      0.005      0.250
 H2   C3 #3      C4     5   37   37    0     120.903      0.332      0.003      0.001      0.279
 C3   C4 #4      C5    37   37   37    0     120.505      0.528      0.023     -0.012     -0.411
 C5   C4 #4      C3    37   37   37    0     120.505      0.528      0.022     -0.012     -0.411
 C3   C4 #4      S1    37   37   18    0     119.208      5.217      0.023      0.089      0.300
 S1   C4 #4      C3    18   37   37    0     119.208      5.217      0.007      0.047      0.500
 C5   C4 #4      S1    37   37   18    0     120.255      6.264      0.022      0.102      0.300
 S1   C4 #4      C5    18   37   37    0     120.255      6.264      0.007      0.056      0.500
 C4   C5 #5      C6    37   37   37    0     119.390     -0.587      0.022      0.013     -0.411
 C6   C5 #5      C4    37   37   37    0     119.390     -0.587      0.024      0.014     -0.411
 C4   C5 #5      H3    37   37    5    0     121.085      0.514      0.022      0.007      0.250
 H3   C5 #5      C4     5   37   37    0     121.085      0.514      0.003      0.001      0.279
 C6   C5 #5      H3    37   37    5    0     119.514     -1.057      0.024     -0.016      0.250
 H3   C5 #5      C6     5   37   37    0     119.514     -1.057      0.003     -0.002      0.279
 C1   C6 #6      C5    37   37   37    0     120.845      0.868      0.025     -0.022     -0.411
 C5   C6 #6      C1    37   37   37    0     120.845      0.868      0.024     -0.021     -0.411
 C1   C6 #6      H4    37   37    5    0     120.090     -0.481      0.025     -0.008      0.250
 H4   C6 #6      C1     5   37   37    0     120.090     -0.481      0.003     -0.001      0.279
 C5   C6 #6      H4    37   37    5    0     119.064     -1.507      0.024     -0.022      0.250
 H4   C6 #6      C5     5   37   37    0     119.064     -1.507      0.003     -0.004      0.279
 C1   N1 #7      H5    37   40   28    0     114.226      3.938      0.000      0.001      0.423
 H5   N1 #7      C1    28   40   37    0     114.226      3.938     -0.003     -0.005      0.186
 C1   N1 #7      H6    37   40   28    0     114.294      4.006      0.000      0.001      0.423
 H6   N1 #7      C1    28   40   37    0     114.294      4.006     -0.003     -0.005      0.186
 H5   N1 #7      H6    28   40   28    0     112.342      3.182     -0.003     -0.002      0.094
 H6   N1 #7      H5    28   40   28    0     112.342      3.182     -0.003     -0.002      0.094
 C4   S1 #8      O1    37   18   32    0     107.013      1.733      0.007      0.009      0.300
 O1   S1 #8      C4    32   18   37    0     107.013      1.733     -0.003     -0.004      0.300
 C4   S1 #8      O2    37   18   32    0     108.309      3.029      0.007      0.016      0.300
 O2   S1 #8      C4    32   18   37    0     108.309      3.029     -0.002     -0.006      0.300
 C4   S1 #8      N2    37   18   43    0     102.664      3.464      0.007      0.019      0.300
 N2   S1 #8      C4    43   18   37    0     102.664      3.464     -0.049     -0.129      0.300
 O1   S1 #8      O2    32   18   32    0     121.352      0.428     -0.003     -0.001      0.404
 O2   S1 #8      O1    32   18   32    0     121.352      0.428     -0.002     -0.001      0.404
 O1   S1 #8      N2    32   18   43    0     106.854     -1.694     -0.003      0.004      0.384
 N2   S1 #8      O1    43   18   32    0     106.854     -1.694     -0.049      0.059      0.281
 O2   S1 #8      N2    32   18   43    0     109.077      0.529     -0.002     -0.001      0.384
 N2   S1 #8      O2    43   18   32    0     109.077      0.529     -0.049     -0.018      0.281
 S1   N2 #11     C7    18   43   64    0     125.936      9.657     -0.049     -0.598      0.500
 C7   N2 #11     S1    64   43   18    0     125.936      9.657     -0.018     -0.130      0.300
 S1   N2 #11     H7    18   43   28    0     116.043     -0.838     -0.049      0.036      0.350
 H7   N2 #11     S1    28   43   18    0     116.043     -0.838     -0.012      0.001      0.050
 C7   N2 #11     H7    64   43   28    0     117.257      1.964     -0.018     -0.026      0.300
 H7   N2 #11     C7    28   43   64    0     117.257      1.964     -0.012     -0.006      0.100
 N2   C7 #12     C8    43   64   64    0     129.403      4.527     -0.018     -0.061      0.300
 C8   C7 #12     N2    64   64   43    0     129.403      4.527     -0.009     -0.031      0.300
 N2   C7 #12     N3    43   64   65    0     119.289     -4.417     -0.018      0.060      0.300
 N3   C7 #12     N2    65   64   43    0     119.289     -4.417      0.000     -0.002      0.300
 C8   C7 #12     N3    64   64   65    0     111.307     -2.263     -0.009      0.004      0.079
 N3   C7 #12     C8    65   64   64    0     111.307     -2.263      0.000     -0.001      0.403
 C7   C8 #13     C9    64   64   63    0     104.386     -3.853     -0.009      0.003      0.030
 C9   C8 #13     C7    63   64   64    0     104.386     -3.853     -0.004      0.008      0.206
 C7   C8 #13     H8    64   64    5    0     129.085      1.681     -0.009     -0.014      0.369
 H8   C8 #13     C7     5   64   64    0     129.085      1.681     -0.001      0.000      0.085
 C9   C8 #13     H8    63   64    5    0     126.518      0.348     -0.004     -0.001      0.345
 H8   C8 #13     C9     5   64   63    0     126.518      0.348     -0.001      0.000      0.086
 C8   C9 #14     O3    64   63   59    0     109.123     -0.985     -0.004      0.003      0.332
 O3   C9 #14     C8    59   63   64    0     109.123     -0.985     -0.001      0.002      0.852
 C8   C9 #14     C10   64   63    1    0     134.414      3.036     -0.004     -0.009      0.300
 C10  C9 #14     C8     1   63   64    0     134.414      3.036      0.002      0.004      0.300
 O3   C9 #14     C10   59   63    1    0     116.462      1.209     -0.001     -0.001      0.300
 C10  C9 #14     O3     1   63   59    0     116.462      1.209      0.002      0.002      0.300
 C9   O3 #15     N3    63   59   65    0     109.299      1.544     -0.001     -0.002      0.723
 N3   O3 #15     C9    65   59   63    0     109.299      1.544     -0.005     -0.016      0.874
 C7   N3 #16     O3    64   65   59    0     105.883      2.431      0.000      0.002      0.594
 O3   N3 #16     C7    59   65   64    0     105.883      2.431     -0.005     -0.033      1.177
 C9   C10 #17    H9    63    1    5    0     110.527      0.060      0.002      0.000      0.300
 H9   C10 #17    C9     5    1   63    0     110.527      0.060      0.001      0.000      0.100
 C9   C10 #17    H10   63    1    5    0     111.028      0.561      0.002      0.001      0.300
 H10  C10 #17    C9     5    1   63    0     111.028      0.561      0.001      0.000      0.100
 C9   C10 #17    H11   63    1    5    0     110.529      0.062      0.002      0.000      0.300
 H11  C10 #17    C9     5    1   63    0     110.529      0.062      0.001      0.000      0.100
 H9   C10 #17    H10    5    1    5    0     108.129     -0.707      0.001      0.000      0.115
 H10  C10 #17    H9     5    1    5    0     108.129     -0.707      0.001      0.000      0.115
 H9   C10 #17    H11    5    1    5    0     108.422     -0.414      0.001      0.000      0.115
 H11  C10 #17    H9     5    1    5    0     108.422     -0.414      0.001      0.000      0.115
 H10  C10 #17    H11    5    1    5    0     108.112     -0.724      0.001      0.000      0.115
 H11  C10 #17    H10    5    1    5    0     108.112     -0.724      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7443


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   N1 #7         37 37 37 40         9.319       0.088      0.046
 C2   C1   N1   C6 #6         37 37 40 37        -9.443       0.090      0.046
 C6   C1   N1   C2 #2         37 37 40 37         9.444       0.090      0.046
 C1   C2   C3   H1 #18        37 37 37  5        -0.256       0.000      0.015
 C1   C2   H1   C3 #3         37 37  5 37         0.255       0.000      0.015
 C3   C2   H1   C1 #1         37 37  5 37        -0.252       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5        -1.021       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37         1.024       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37        -1.037       0.000      0.015
 C3   C4   C5   S1 #8         37 37 37 18        -1.816       0.003      0.035
 C3   C4   S1   C5 #5         37 37 18 37         1.793       0.002      0.035
 C5   C4   S1   C3 #3         37 37 18 37        -1.811       0.003      0.035
 C4   C5   C6   H3 #20        37 37 37  5        -1.053       0.000      0.015
 C4   C5   H3   C6 #6         37 37  5 37         1.071       0.000      0.015
 C6   C5   H3   C4 #4         37 37  5 37        -1.054       0.000      0.015
 C1   C6   C5   H4 #21        37 37 37  5         0.322       0.000      0.015
 C1   C6   H4   C5 #5         37 37  5 37        -0.320       0.000      0.015
 C5   C6   H4   C1 #1         37 37  5 37         0.316       0.000      0.015
 C1   N1   H5   H6 #23        37 40 28 28        43.187       0.164      0.004
 C1   N1   H6   H5 #22        37 40 28 28       -43.216       0.164      0.004
 H5   N1   H6   C1 #1         28 40 28 37        42.436       0.158      0.004
 S1   N2   C7   H7 #24        18 43 64 28         9.280       0.000      0.000
 S1   N2   H7   C7 #12        18 43 28 64        -8.356       0.000      0.000
 C7   N2   H7   S1 #8         64 43 28 18         8.446       0.000      0.000
 N2   C7   C8   N3 #16        43 64 64 65        -0.434       0.000      0.040
 N2   C7   N3   C8 #13        43 64 65 64         0.385       0.000      0.040
 C8   C7   N3   N2 #11        64 64 65 43        -0.360       0.000      0.040
 C7   C8   C9   H8 #25        64 64 63  5         0.865       0.000      0.006
 C7   C8   H8   C9 #14        64 64  5 63        -1.079       0.000      0.006
 C9   C8   H8   C7 #12        63 64  5 64         1.042       0.000      0.006
 C8   C9   O3   C10 #17       64 63 59  1         0.311       0.000      0.050
 C8   C9   C10  O3 #15        64 63  1 59        -0.412       0.000      0.050
 O3   C9   C10  C8 #13        59 63  1 64         0.329       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7637


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       1.614     0.006   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H2       37  37  37   5     0    -179.561     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -1.623     0.006   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H3       37  37  37   5     0     179.587     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       5.007     0.053   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H4       37  37  37   5     0    -174.621     0.062   0.000   7.000   0.000
 C2   C1 #1      N1 #7      H5       37  37  40  28     0     -29.750     3.014   0.715   2.628   3.355
 C2   C1 #1      N1 #7      H6       37  37  40  28     0    -161.084     1.053   0.715   2.628   3.355
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       1.868     0.007   0.000   7.000   0.000
 C2   C3 #3      C4 #4      S1       37  37  37  18     0     179.788     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -5.001     0.053   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N1       37  37  37  40     0    -174.208     0.071   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -1.864     0.007   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H3       37  37  37   5     0     176.907     0.020   0.000   7.000   0.000
 C3   C4 #4      S1 #8      O1       37  37  18  32     0     -44.953    -0.719  -0.173  -0.965  -0.610
 C3   C4 #4      S1 #8      O2       37  37  18  32     0    -177.358    -0.005  -0.173  -0.965  -0.610
 C3   C4 #4      S1 #8      N2       37  37  18  43     0      67.352    -1.339   0.228  -1.741  -0.371
 C4   C3 #3      C2 #2      H1       37  37  37   5     0    -178.093     0.008   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H4       37  37  37   5     0     178.008     0.008   0.000   7.000   0.000
 C4   S1 #8      N2 #11     C7       37  18  43  64     0      65.347     0.007   0.000   0.000   0.350
 C4   S1 #8      N2 #11     H7       37  18  43  28     0    -104.314    -4.042  -2.014  -1.646  -2.068
 C5   C4 #4      C3 #3      H2       37  37  37   5     0    -176.941     0.020   0.000   7.000   0.000
 C5   C4 #4      S1 #8      O1       37  37  18  32     0     132.972    -1.086  -0.173  -0.965  -0.610
 C5   C4 #4      S1 #8      O2       37  37  18  32     0       0.567    -0.783  -0.173  -0.965  -0.610
 C5   C4 #4      S1 #8      N2       37  37  18  43     0    -114.724    -1.734   0.228  -1.741  -0.371
 C5   C6 #6      C1 #1      N1       37  37  37  40     0     174.213     0.071   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       37  37  37   5     0     174.703     0.060   0.000   7.000   0.000
 C6   C1 #1      N1 #7      H5       37  37  40  28     0     161.188     1.042   0.715   2.628   3.355
 C6   C1 #1      N1 #7      H6       37  37  40  28     0      29.854     3.009   0.715   2.628   3.355
 C6   C5 #5      C4 #4      S1       37  37  37  18     0    -179.761     0.000   0.000   7.000   0.000
 N1   C1 #1      C2 #2      H1       40  37  37   5     0       5.495     0.064   0.000   7.000   0.000
 N1   C1 #1      C6 #6      H4       40  37  37   5     0      -5.414     0.062   0.000   7.000   0.000
 S1   C4 #4      C3 #3      H2       18  37  37   5     0       0.978     0.002   0.000   7.000   0.000
 S1   C4 #4      C5 #5      H3       18  37  37   5     0      -0.991     0.002   0.000   7.000   0.000
 S1   N2 #11     C7 #12     C8       18  43  64  64     0      13.190     0.187   0.000   3.600   0.000
 S1   N2 #11     C7 #12     N3       18  43  64  65     0    -167.308     0.174   0.000   3.600   0.000
 O1   S1 #8      N2 #11     C7       32  18  43  64     0     177.769     0.001   0.000   0.000   0.350
 O1   S1 #8      N2 #11     H7       32  18  43  28     0       8.108     0.532   0.528   0.342   0.000
 O2   S1 #8      N2 #11     C7       32  18  43  64     0     -49.387     0.026   0.000   0.000   0.350
 O2   S1 #8      N2 #11     H7       32  18  43  28     0     140.953     0.195   0.528   0.342   0.000
 N2   C7 #12     C8 #13     C9       43  64  64  63     0     179.895     0.000   0.000   7.000   0.000
 N2   C7 #12     C8 #13     H8       43  64  64   5     0       1.009     0.002   0.000   7.000   0.000
 N2   C7 #12     N3 #16     O3       43  64  65  59     0     179.920     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     O3       64  64  63  59     0      -0.074     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      64  64  63   1     0    -179.638     0.000   0.000   7.000   0.000
 C7   N3 #16     O3 #15     C9       64  65  59  63     0       0.439     0.000   0.000   7.000   0.000
 C8   C7 #12     N2 #11     H7       64  64  43  28     0    -177.261     0.008   0.000   3.600   0.000
 C8   C7 #12     N3 #16     O3       64  64  65  59     0      -0.493     0.001   0.000   7.000   0.000
 C8   C9 #14     O3 #15     N3       64  63  59  65     0      -0.223     0.000   0.000   7.000   0.000
 C8   C9 #14     C10 #17    H9       64  63   1   5     0     119.069     0.000   0.000   0.000   0.000
 C8   C9 #14     C10 #17    H10      64  63   1   5     0      -0.923     0.000   0.000   0.000   0.000
 C8   C9 #14     C10 #17    H11      64  63   1   5     0    -120.896     0.000   0.000   0.000   0.000
 C9   C8 #13     C7 #12     N3       63  64  64  65     0       0.361     0.000   0.000   7.000   0.000
 O3   C9 #14     C8 #13     H8       59  63  64   5     0     178.850     0.003   0.000   7.000   0.000
 O3   C9 #14     C10 #17    H9       59  63   1   5     0     -60.471     0.000   0.000   0.000   0.000
 O3   C9 #14     C10 #17    H10      59  63   1   5     0     179.537     0.000   0.000   0.000   0.000
 O3   C9 #14     C10 #17    H11      59  63   1   5     0      59.564     0.000   0.000   0.000   0.000
 N3   C7 #12     N2 #11     H7       65  64  43  28     0       2.241     0.006   0.000   3.600   0.000
 N3   C7 #12     C8 #13     H8       65  64  64   5     0    -178.525     0.005   0.000   7.000   0.000
 N3   O3 #15     C9 #14     C10      65  59  63   1     0     179.429     0.001   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H8        1  63  64   5     0      -0.714     0.001   0.000   7.000   0.000
 H1   C2 #2      C3 #3      H2        5  37  37   5     0       0.732     0.001   0.000   7.000   0.000
 H3   C5 #5      C6 #6      H4        5  37  37   5     0      -0.782     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.1469


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -85.180    17.277    42.658   -25.382  -102.004    -0.453

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.800    3.891    5.721   -1.831   -0.079  4.193  0.068 
 C5 #5      C2 #2       2.792    4.003    5.868   -1.865    1.972  4.193  0.068 
 C6 #6      C3 #3       2.791    4.017    5.886   -1.869    1.973  4.193  0.068 
 N1 #7      C3 #3       3.704   -0.034    0.211   -0.245    8.956  4.055  0.068 
 N1 #7      C4 #4       4.193   -0.065    0.044   -0.109    0.634  4.055  0.068 
 N1 #7      C5 #5       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 S1 #8      C1 #1       4.577   -0.098    0.032   -0.130   10.385  4.100  0.133 
 S1 #8      C2 #2       4.045   -0.133    0.158   -0.291  -13.199  4.100  0.133 
 S1 #8      C6 #6       4.055   -0.133    0.154   -0.287  -13.170  4.100  0.133 
 O1 #9      C2 #2       4.395   -0.048    0.016   -0.064    7.283  3.955  0.064 
 O1 #9      C3 #3       3.053    0.674    1.363   -0.689    7.826  3.955  0.064 
 O1 #9      C5 #5       3.752   -0.056    0.125   -0.182    6.387  3.955  0.064 
 O2 #10     C3 #3       3.900   -0.064    0.077   -0.141    6.148  3.955  0.064 
 O2 #10     C5 #5       2.940    1.126    2.003   -0.878    8.122  3.955  0.064 
 O2 #10     C6 #6       4.337   -0.051    0.019   -0.070    7.381  3.955  0.064 
 N2 #11     C2 #2       4.519   -0.050    0.017   -0.067    7.665  4.055  0.068 
 N2 #11     C3 #3       3.249    0.393    0.964   -0.572    7.960  4.055  0.068 
 N2 #11     C5 #5       3.715   -0.037    0.203   -0.240    6.975  4.055  0.068 
 C7 #12     C3 #3       3.904   -0.050    0.167   -0.216   -5.465  4.193  0.068 
 C7 #12     C4 #4       3.290    0.554    1.208   -0.654   -0.291  4.193  0.068 
 C7 #12     C5 #5       3.963   -0.058    0.139   -0.196   -5.385  4.193  0.068 
 C7 #12     O1 #9       3.824   -0.062    0.099   -0.160  -18.128  3.955  0.064 
 C7 #12     O2 #10      3.130    0.458    1.044   -0.587  -22.080  3.955  0.064 
 C8 #13     C3 #3       4.454   -0.060    0.031   -0.091    1.659  4.193  0.068 
 C8 #13     C4 #4       3.570    0.100    0.486   -0.386    0.124  4.193  0.068 
 C8 #13     C5 #5       3.729    0.000    0.292   -0.291    1.977  4.193  0.068 
 C8 #13     C6 #6       4.684   -0.050    0.016   -0.066    1.578  4.193  0.068 
 C8 #13     S1 #8       3.272    0.828    1.982   -1.154  -16.273  4.100  0.133 
 C8 #13     O2 #10      3.149    0.414    0.979   -0.564   10.120  3.955  0.064 
 C9 #14     C4 #4       4.745   -0.047    0.013   -0.060    0.025  4.193  0.068 
 C9 #14     C5 #5       4.850   -0.042    0.010   -0.052    0.407  4.193  0.068 
 C9 #14     S1 #8       4.576   -0.098    0.032   -0.130   -4.155  4.100  0.133 
 C9 #14     O2 #10      4.510   -0.043    0.012   -0.054    1.893  3.955  0.064 
 C9 #14     N2 #11      3.556    0.025    0.345   -0.319    1.942  4.055  0.068 
 O3 #15     N2 #11      3.484   -0.055    0.158   -0.213    0.946  3.717  0.070 
 N3 #16     C3 #3       4.687   -0.042    0.010   -0.052    4.308  4.055  0.068 
 N3 #16     C4 #4       4.376   -0.057    0.025   -0.082    0.277  4.055  0.068 
 N3 #16     S1 #8       3.908   -0.138    0.156   -0.294  -37.301  3.945  0.138 
 C10 #17    C7 #12      3.664   -0.016    0.250   -0.266    5.236  4.075  0.067 
 C10 #17    N3 #16      3.605   -0.043    0.196   -0.239   -5.024  3.914  0.070 
 H1 #18     C4 #4       3.393   -0.003    0.098   -0.102   -0.098  3.793  0.025 
 H1 #18     C5 #5       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H1 #18     C6 #6       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H1 #18     N1 #7       2.662    0.487    0.879   -0.392  -12.397  3.563  0.030 
 H2 #19     C1 #1       3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H2 #19     C5 #5       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H2 #19     C6 #6       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2 #19     S1 #8       2.889    0.373    0.862   -0.488   18.392  3.643  0.054 
 H2 #19     O1 #9       2.793    0.102    0.334   -0.233  -11.389  3.368  0.034 
 H2 #19     N2 #11      3.139    0.007    0.143   -0.136  -10.982  3.563  0.030 
 H2 #19     C7 #12      3.999   -0.022    0.012   -0.035    5.336  3.793  0.025 
 H2 #19     H1 #18      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H3 #20     C1 #1       3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H3 #20     C2 #2       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H3 #20     C3 #3       3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H3 #20     S1 #8       2.916    0.320    0.780   -0.460   18.227  3.643  0.054 
 H3 #20     O2 #10      2.538    0.503    0.933   -0.430  -12.509  3.368  0.034 
 H3 #20     C8 #13      3.601   -0.022    0.047   -0.069   -2.046  3.793  0.025 
 H4 #21     C2 #2       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #21     C3 #3       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #21     C4 #4       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H4 #21     N1 #7       2.662    0.487    0.880   -0.393  -12.398  3.563  0.030 
 H4 #21     H3 #20      2.461    0.064    0.211   -0.146    2.231  2.970  0.022 
 H5 #22     C2 #2       2.591    0.399    0.766   -0.366   -5.659  3.403  0.031 
 H5 #22     C6 #6       3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H5 #22     H1 #18      2.425    0.014    0.120   -0.106    8.051  2.792  0.021 
 H6 #23     C2 #2       3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H6 #23     C6 #6       2.592    0.395    0.760   -0.365   -5.655  3.403  0.031 
 H6 #23     H4 #21      2.427    0.014    0.119   -0.105    8.045  2.792  0.021 
 H7 #24     C3 #3       3.505   -0.030    0.021   -0.052   -5.885  3.403  0.031 
 H7 #24     C4 #4       3.295   -0.030    0.047   -0.077   -0.281  3.403  0.031 
 H7 #24     O1 #9       2.575   -0.018    0.012   -0.030  -25.900  2.494  0.019 
 H7 #24     C8 #13      3.388   -0.031    0.033   -0.064   -4.564  3.403  0.031 
 H7 #24     N3 #16      2.514   -0.017    0.027   -0.043  -16.716  2.602  0.017 
 H8 #25     C4 #4       3.391   -0.003    0.099   -0.102   -0.130  3.793  0.025 
 H8 #25     C5 #5       3.224    0.039    0.180   -0.142   -2.282  3.793  0.025 
 H8 #25     S1 #8       3.164    0.037    0.308   -0.271   22.423  3.643  0.054 
 H8 #25     O2 #10      2.651    0.267    0.593   -0.325  -11.987  3.368  0.034 
 H8 #25     N2 #11      2.975    0.075    0.267   -0.192   -8.683  3.563  0.030 
 H8 #25     O3 #15      3.268   -0.036    0.038   -0.074   -0.215  3.280  0.036 
 H8 #25     N3 #16      3.311   -0.021    0.075   -0.096   -4.554  3.563  0.030 
 H8 #25     C10 #17     3.051    0.047    0.211   -0.164    2.168  3.599  0.028 
 H8 #25     H3 #20      2.826   -0.019    0.040   -0.060    2.598  2.970  0.022 
 H9 #26     C8 #13      3.306    0.014    0.134   -0.120    0.000  3.793  0.025 
 H9 #26     O3 #15      2.714    0.113    0.361   -0.248    0.000  3.280  0.036 
 H10 #27    C8 #13      2.827    0.416    0.745   -0.330    0.000  3.793  0.025 
 H10 #27    O3 #15      3.334   -0.036    0.029   -0.065    0.000  3.280  0.036 
 H10 #27    H8 #25      2.847   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H11 #28    C8 #13      3.314    0.012    0.130   -0.118    0.000  3.793  0.025 
 H11 #28    O3 #15      2.707    0.118    0.370   -0.252    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SOGVOZ

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           6
      PI PAIR ON SP2-N           8
      PI PAIR ON SP2-N           7
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2        32    O3 #3        32    N1 #4        45
 N2 #5        66    N3 #6        39    N4 #7         8    N5 #8        10
 C1 #9         3    C2 #10       63    C3 #11       64    C4 #12       63
 C5 #13        1    C6 #14        1    C7 #15        1    C8 #16        1
 H1 #17       23    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O2N    O3 #3       O2N    N1 #4       NO2 
 N2 #5       N5B    N3 #6       NPYL   N4 #7       NR     N5 #8       NC=O
 C1 #9       C=ON   C2 #10      C5A    C3 #11      C5B    C4 #12      C5A 
 C5 #13      CR     C6 #14      CR     C7 #15      CR     C8 #16      CR  
 H1 #17      HNR    H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.520    O3 #3     -0.520    N1 #4      0.961
 N2 #5     -0.565    N3 #6      0.048    N4 #7     -0.639    N5 #8     -0.351
 C1 #9      0.715    C2 #10    -0.237    C3 #11     0.306    C4 #12     0.037
 C5 #13     0.526    C6 #14     0.000    C7 #15     0.000    C8 #16     0.300
 H1 #17     0.360    H2 #18     0.150    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    N5 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    107.39049
 
 Bond Stretching          3.29400
 Angle Bending            6.73668
 Out-of-Plane Bending    -0.23105
 Stretch-Bend             1.43307
 Bond Torsion
     Rotatable Bonds     -2.10642
     Ring Bonds          -0.19390
     Total Torsion       -2.30032
 Nonbonded
     vdW Repulsion       49.00039
     vdW Attraction     -29.53347
     Net vdW             19.46692
 Electrostatic           78.99120
 
     RMS gradient =  1.03E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #9          7    3     0      1.224    1.222    0.002     0.005    12.950
 O2 #2      N1 #4         32   45     0      1.239    1.233    0.006     0.023     9.420
 O3 #3      N1 #4         32   45     0      1.238    1.233    0.005     0.019     9.420
 N1 #4      C3 #11        45   64     0      1.438    1.413    0.025     0.210     5.076
 N2 #5      C3 #11        66   64     0      1.385    1.369    0.016     0.081     4.456
 N2 #5      C4 #12        66   63     0      1.316    1.313    0.003     0.006     8.326
 N3 #6      C2 #10        39   63     0      1.378    1.364    0.014     0.083     6.301
 N3 #6      C4 #12        39   63     0      1.366    1.364    0.002     0.001     6.301
 N3 #6      C5 #13        39    1     0      1.465    1.445    0.020     0.175     6.114
 N4 #7      N5 #8          8   10     0      1.442    1.378    0.064     1.012     3.909
 N4 #7      C5 #13         8    1     0      1.490    1.451    0.039     0.525     5.084
 N4 #7      H1 #17         8   23     0      1.024    1.019    0.005     0.014     6.490
 N5 #8      C1 #9         10    3     0      1.406    1.369    0.037     0.542     5.829
 N5 #8      C8 #16        10    1     0      1.451    1.436    0.015     0.077     4.664
 C1 #9      C2 #10         3   63     1      1.432    1.423    0.009     0.033     5.468
 C2 #10     C3 #11        63   64     0      1.375    1.377   -0.002     0.002     7.118
 C4 #12     H2 #18        63    5     0      1.083    1.080    0.003     0.004     5.531
 C5 #13     C6 #14         1    1     0      1.537    1.508    0.029     0.247     4.258
 C5 #13     C7 #15         1    1     0      1.535    1.508    0.027     0.210     4.258
 C6 #14     H3 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #14     H4 #20         1    5     0      1.097    1.093    0.004     0.004     4.766
 C6 #14     H5 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #15     H6 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #15     H7 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #15     H8 #24         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #16     H9 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #16     H10 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #16     H11 #27        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.2940


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   N1 #4      O3    32   45   32    0     126.330    128.036     -1.705      0.095      1.467
 O2   N1 #4      C3    32   45   64    0     116.624    116.908     -0.284      0.002      1.330
 O3   N1 #4      C3    32   45   64    0     117.030    116.908      0.122      0.000      1.330
 C3   N2 #5      C4    64   66   63    0     104.900    103.779      1.121      0.033      1.206
 C2   N3 #6      C4    63   39   63    0     108.068    109.599     -1.531      0.060      1.152
 C2   N3 #6      C5    63   39    1    0     123.032    123.380     -0.348      0.002      0.854
 C4   N3 #6      C5    63   39    1    0     128.788    123.380      5.408      0.527      0.854
 N5   N4 #7      C5    10    8    1    0     113.781    108.079      5.702      0.894      1.307
 N5   N4 #7      H1    10    8   23    0     106.847    106.788      0.059      0.000      0.846
 C5   N4 #7      H1     1    8   23    0     109.053    109.062     -0.009      0.000      0.763
 N4   N5 #8      C1     8   10    3    0     120.836    116.075      4.761      0.561      1.168
 N4   N5 #8      C8     8   10    1    0     116.760    116.189      0.571      0.008      1.137
 C1   N5 #8      C8     3   10    1    0     120.066    119.600      0.466      0.004      0.821
 O1   C1 #9      N5     7    3   10    0     123.709    127.152     -3.443      0.241      0.907
 O1   C1 #9      C2     7    3   63    1     123.626    126.456     -2.830      0.186      1.036
 N5   C1 #9      C2    10    3   63    1     112.618    114.623     -2.005      0.096      1.075
 N3   C2 #10     C1    39   63    3    1     123.033    125.395     -2.362      0.112      0.900
 N3   C2 #10     C3    39   63   64    0     104.298    107.255     -2.957      0.159      0.813
 C1   C2 #10     C3     3   63   64    1     132.639    130.065      2.574      0.109      0.766
 N1   C3 #11     N2    45   64   66    0     120.712    113.371      7.341      1.344      1.199
 N1   C3 #11     C2    45   64   63    0     128.097    120.063      8.034      1.310      0.981
 N2   C3 #11     C2    66   64   63    0     111.176    111.621     -0.445      0.005      1.038
 N2   C4 #12     N3    66   63   39    0     111.479    110.865      0.614      0.008      1.012
 N2   C4 #12     H2    66   63    5    0     125.010    125.134     -0.124      0.000      0.643
 N3   C4 #12     H2    39   63    5    0     123.510    121.127      2.383      0.076      0.617
 N3   C5 #13     N4    39    1    8    0     106.331    104.193      2.138      0.135      1.364
 N3   C5 #13     C6    39    1    1    0     112.141    109.170      2.971      0.176      0.927
 N3   C5 #13     C7    39    1    1    0     110.953    109.170      1.783      0.064      0.927
 N4   C5 #13     C6     8    1    1    0     107.028    108.290     -1.262      0.027      0.777
 N4   C5 #13     C7     8    1    1    0     110.326    108.290      2.036      0.070      0.777
 C6   C5 #13     C7     1    1    1    0     109.927    109.608      0.319      0.002      0.851
 C5   C6 #14     H3     1    1    5    0     111.451    110.549      0.902      0.011      0.636
 C5   C6 #14     H4     1    1    5    0     111.231    110.549      0.682      0.006      0.636
 C5   C6 #14     H5     1    1    5    0     111.654    110.549      1.105      0.017      0.636
 H3   C6 #14     H4     5    1    5    0     107.136    108.836     -1.700      0.033      0.516
 H3   C6 #14     H5     5    1    5    0     107.330    108.836     -1.506      0.026      0.516
 H4   C6 #14     H5     5    1    5    0     107.813    108.836     -1.023      0.012      0.516
 C5   C7 #15     H6     1    1    5    0     111.254    110.549      0.705      0.007      0.636
 C5   C7 #15     H7     1    1    5    0     110.891    110.549      0.342      0.002      0.636
 C5   C7 #15     H8     1    1    5    0     112.120    110.549      1.571      0.034      0.636
 H6   C7 #15     H7     5    1    5    0     107.668    108.836     -1.168      0.016      0.516
 H6   C7 #15     H8     5    1    5    0     107.770    108.836     -1.066      0.013      0.516
 H7   C7 #15     H8     5    1    5    0     106.916    108.836     -1.920      0.042      0.516
 N5   C8 #16     H9    10    1    5    0     109.649    107.646      2.003      0.064      0.740
 N5   C8 #16     H10   10    1    5    0     110.294    107.646      2.648      0.112      0.740
 N5   C8 #16     H11   10    1    5    0     108.698    107.646      1.052      0.018      0.740
 H9   C8 #16     H10    5    1    5    0     109.203    108.836      0.367      0.002      0.516
 H9   C8 #16     H11    5    1    5    0     110.041    108.836      1.205      0.016      0.516
 H10  C8 #16     H11    5    1    5    0     108.943    108.836      0.107      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.7367


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   N1 #4      O3    32   45   32    0     126.330     -1.705      0.006     -0.008      0.300
 O3   N1 #4      O2    32   45   32    0     126.330     -1.705      0.005     -0.007      0.300
 O2   N1 #4      C3    32   45   64    0     116.624     -0.284      0.006     -0.001      0.300
 C3   N1 #4      O2    64   45   32    0     116.624     -0.284      0.025     -0.005      0.300
 O3   N1 #4      C3    32   45   64    0     117.030      0.122      0.005      0.000      0.300
 C3   N1 #4      O3    64   45   32    0     117.030      0.122      0.025      0.002      0.300
 C3   N2 #5      C4    64   66   63    0     104.900      1.121      0.016     -0.008     -0.173
 C4   N2 #5      C3    63   66   64    0     104.900      1.121      0.003      0.002      0.213
 C2   N3 #6      C4    63   39   63    0     108.068     -1.531      0.014     -0.025      0.469
 C4   N3 #6      C2    63   39   63    0     108.068     -1.531      0.002     -0.003      0.469
 C2   N3 #6      C5    63   39    1    0     123.032     -0.348      0.014     -0.006      0.500
 C5   N3 #6      C2     1   39   63    0     123.032     -0.348      0.020     -0.006      0.313
 C4   N3 #6      C5    63   39    1    0     128.788      5.408      0.002      0.011      0.500
 C5   N3 #6      C4     1   39   63    0     128.788      5.408      0.020      0.087      0.313
 N5   N4 #7      C5    10    8    1    0     113.781      5.702      0.064      0.274      0.300
 C5   N4 #7      N5     1    8   10    0     113.781      5.702      0.039      0.169      0.300
 N5   N4 #7      H1    10    8   23    0     106.847      0.059      0.064      0.003      0.300
 H1   N4 #7      N5    23    8   10    0     106.847      0.059      0.005      0.000      0.100
 C5   N4 #7      H1     1    8   23    0     109.053     -0.009      0.039      0.000      0.309
 H1   N4 #7      C5    23    8    1    0     109.053     -0.009      0.005      0.000      0.135
 N4   N5 #8      C1     8   10    3    0     120.836      4.761      0.064      0.229      0.300
 C1   N5 #8      N4     3   10    8    0     120.836      4.761      0.037      0.134      0.300
 N4   N5 #8      C8     8   10    1    0     116.760      0.571      0.064      0.027      0.300
 C8   N5 #8      N4     1   10    8    0     116.760      0.571      0.015      0.007      0.300
 C1   N5 #8      C8     3   10    1    0     120.066      0.466      0.037      0.015      0.340
 C8   N5 #8      C1     1   10    3    0     120.066      0.466      0.015      0.000     -0.021
 O1   C1 #9      N5     7    3   10    0     123.709     -3.443      0.002     -0.015      0.771
 N5   C1 #9      O1    10    3    7    0     123.709     -3.443      0.037     -0.114      0.353
 O1   C1 #9      C2     7    3   63    2     123.626     -2.830      0.002     -0.005      0.300
 C2   C1 #9      O1    63    3    7    2     123.626     -2.830      0.009     -0.020      0.300
 N5   C1 #9      C2    10    3   63    2     112.618     -2.005      0.037     -0.056      0.300
 C2   C1 #9      N5    63    3   10    2     112.618     -2.005      0.009     -0.014      0.300
 N3   C2 #10     C1    39   63    3    1     123.033     -2.362      0.014     -0.024      0.300
 C1   C2 #10     N3     3   63   39    1     123.033     -2.362      0.009     -0.016      0.300
 N3   C2 #10     C3    39   63   64    0     104.298     -2.957      0.014     -0.043      0.422
 C3   C2 #10     N3    64   63   39    0     104.298     -2.957     -0.002      0.006      0.409
 C1   C2 #10     C3     3   63   64    1     132.639      2.574      0.009      0.018      0.300
 C3   C2 #10     C1    64   63    3    1     132.639      2.574     -0.002     -0.004      0.300
 N1   C3 #11     N2    45   64   66    0     120.712      7.341      0.025      0.136      0.300
 N2   C3 #11     N1    66   64   45    0     120.712      7.341      0.016      0.089      0.300
 N1   C3 #11     C2    45   64   63    0     128.097      8.034      0.025      0.149      0.300
 C2   C3 #11     N1    63   64   45    0     128.097      8.034     -0.002     -0.011      0.300
 N2   C3 #11     C2    66   64   63    0     111.176     -0.445      0.016     -0.001      0.078
 C2   C3 #11     N2    63   64   66    0     111.176     -0.445     -0.002      0.000      0.171
 N2   C4 #12     N3    66   63   39    0     111.479      0.614      0.003      0.003      0.525
 N3   C4 #12     N2    39   63   66    0     111.479      0.614      0.002      0.001      0.436
 N2   C4 #12     H2    66   63    5    0     125.010     -0.124      0.003      0.000      0.464
 H2   C4 #12     N2     5   63   66    0     125.010     -0.124      0.003      0.000      0.110
 N3   C4 #12     H2    39   63    5    0     123.510      2.383      0.002      0.006      0.654
 H2   C4 #12     N3     5   63   39    0     123.510      2.383      0.003      0.000      0.009
 N3   C5 #13     N4    39    1    8    0     106.331      2.138      0.020      0.033      0.300
 N4   C5 #13     N3     8    1   39    0     106.331      2.138      0.039      0.063      0.300
 N3   C5 #13     C6    39    1    1    0     112.141      2.971      0.020      0.090      0.595
 C6   C5 #13     N3     1    1   39    0     112.141      2.971      0.029      0.031      0.144
 N3   C5 #13     C7    39    1    1    0     110.953      1.783      0.020      0.054      0.595
 C7   C5 #13     N3     1    1   39    0     110.953      1.783      0.027      0.017      0.144
 N4   C5 #13     C6     8    1    1    0     107.028     -1.262      0.039     -0.035      0.282
 C6   C5 #13     N4     1    1    8    0     107.028     -1.262      0.029     -0.013      0.136
 N4   C5 #13     C7     8    1    1    0     110.326      2.036      0.039      0.057      0.282
 C7   C5 #13     N4     1    1    8    0     110.326      2.036      0.027      0.019      0.136
 C6   C5 #13     C7     1    1    1    0     109.927      0.319      0.029      0.005      0.206
 C7   C5 #13     C6     1    1    1    0     109.927      0.319      0.027      0.004      0.206
 C5   C6 #14     H3     1    1    5    0     111.451      0.902      0.029      0.015      0.227
 H3   C6 #14     C5     5    1    1    0     111.451      0.902      0.003      0.000      0.070
 C5   C6 #14     H4     1    1    5    0     111.231      0.682      0.029      0.011      0.227
 H4   C6 #14     C5     5    1    1    0     111.231      0.682      0.004      0.000      0.070
 C5   C6 #14     H5     1    1    5    0     111.654      1.105      0.029      0.018      0.227
 H5   C6 #14     C5     5    1    1    0     111.654      1.105      0.004      0.001      0.070
 H3   C6 #14     H4     5    1    5    0     107.136     -1.700      0.003     -0.001      0.115
 H4   C6 #14     H3     5    1    5    0     107.136     -1.700      0.004     -0.002      0.115
 H3   C6 #14     H5     5    1    5    0     107.330     -1.506      0.003     -0.001      0.115
 H5   C6 #14     H3     5    1    5    0     107.330     -1.506      0.004     -0.002      0.115
 H4   C6 #14     H5     5    1    5    0     107.813     -1.023      0.004     -0.001      0.115
 H5   C6 #14     H4     5    1    5    0     107.813     -1.023      0.004     -0.001      0.115
 C5   C7 #15     H6     1    1    5    0     111.254      0.705      0.027      0.011      0.227
 H6   C7 #15     C5     5    1    1    0     111.254      0.705      0.003      0.000      0.070
 C5   C7 #15     H7     1    1    5    0     110.891      0.342      0.027      0.005      0.227
 H7   C7 #15     C5     5    1    1    0     110.891      0.342      0.003      0.000      0.070
 C5   C7 #15     H8     1    1    5    0     112.120      1.571      0.027      0.024      0.227
 H8   C7 #15     C5     5    1    1    0     112.120      1.571      0.003      0.001      0.070
 H6   C7 #15     H7     5    1    5    0     107.668     -1.168      0.003     -0.001      0.115
 H7   C7 #15     H6     5    1    5    0     107.668     -1.168      0.003     -0.001      0.115
 H6   C7 #15     H8     5    1    5    0     107.770     -1.066      0.003     -0.001      0.115
 H8   C7 #15     H6     5    1    5    0     107.770     -1.066      0.003     -0.001      0.115
 H7   C7 #15     H8     5    1    5    0     106.916     -1.920      0.003     -0.002      0.115
 H8   C7 #15     H7     5    1    5    0     106.916     -1.920      0.003     -0.002      0.115
 N5   C8 #16     H9    10    1    5    0     109.649      2.003      0.015      0.020      0.261
 H9   C8 #16     N5     5    1   10    0     109.649      2.003      0.001      0.000      0.043
 N5   C8 #16     H10   10    1    5    0     110.294      2.648      0.015      0.027      0.261
 H10  C8 #16     N5     5    1   10    0     110.294      2.648      0.001      0.000      0.043
 N5   C8 #16     H11   10    1    5    0     108.698      1.052      0.015      0.011      0.261
 H11  C8 #16     N5     5    1   10    0     108.698      1.052      0.001      0.000      0.043
 H9   C8 #16     H10    5    1    5    0     109.203      0.367      0.001      0.000      0.115
 H10  C8 #16     H9     5    1    5    0     109.203      0.367      0.001      0.000      0.115
 H9   C8 #16     H11    5    1    5    0     110.041      1.205      0.001      0.000      0.115
 H11  C8 #16     H9     5    1    5    0     110.041      1.205      0.001      0.000      0.115
 H10  C8 #16     H11    5    1    5    0     108.943      0.107      0.001      0.000      0.115
 H11  C8 #16     H10    5    1    5    0     108.943      0.107      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.4331


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   N1   O3   C3 #11        32 45 32 64        -1.318       0.006      0.150
 O2   N1   C3   O3 #3         32 45 64 32         1.188       0.005      0.150
 O3   N1   C3   O2 #2         32 45 64 32        -1.192       0.005      0.150
 C2   N3   C4   C5 #13        63 39 63  1         2.966       0.002      0.012
 C2   N3   C5   C4 #12        63 39  1 63        -3.363       0.003      0.012
 C4   N3   C5   C2 #10        63 39  1 63         3.618       0.003      0.012
 N5   N4   C5   H1 #17        10  8  1 23       -55.632       0.000      0.000
 N5   N4   H1   C5 #13        10  8 23  1        52.112       0.000      0.000
 C5   N4   H1   N5 #8          1  8 23 10       -53.046       0.000      0.000
 N4   N5   C1   C8 #16         8 10  3  1        15.444      -0.105     -0.020
 N4   N5   C8   C1 #9          8 10  1  3       -14.837      -0.097     -0.020
 C1   N5   C8   N4 #7          3 10  1  8        15.319      -0.103     -0.020
 O1   C1   N5   C2 #10         7  3 10 63        -2.234       0.013      0.116
 O1   C1   C2   N5 #8          7  3 63 10         2.232       0.013      0.116
 N5   C1   C2   O1 #1         10  3 63  7        -2.013       0.010      0.116
 N3   C2   C1   C3 #11        39 63  3 64         1.707       0.003      0.050
 N3   C2   C3   C1 #9         39 63 64  3        -1.477       0.002      0.050
 C1   C2   C3   N3 #6          3 63 64 39         1.946       0.004      0.050
 N1   C3   N2   C2 #10        45 64 66 63        -1.182       0.001      0.040
 N1   C3   C2   N2 #5         45 64 63 66         1.291       0.001      0.040
 N2   C3   C2   N1 #4         66 64 63 45        -1.090       0.001      0.040
 N2   C4   N3   H2 #18        66 63 39  5         0.097       0.000      0.068
 N2   C4   H2   N3 #6         66 63  5 39        -0.111       0.000      0.068
 N3   C4   H2   N2 #5         39 63  5 66         0.109       0.000      0.068

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2310


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #9      N5 #8      N4        7   3  10   8     0    -166.346     0.334   0.000   6.000   0.000
 O1   C1 #9      N5 #8      C8        7   3  10   1     0      -4.266    -0.429  -0.319   6.294  -0.147
 O1   C1 #9      C2 #10     N3        7   3  63  39     1    -168.882     0.093   0.000   2.500   0.000
 O1   C1 #9      C2 #10     C3        7   3  63  64     1       8.797     0.058   0.000   2.500   0.000
 O2   N1 #4      C3 #11     N2       32  45  64  66     0    -124.828     1.213   0.000   1.800   0.000
 O2   N1 #4      C3 #11     C2       32  45  64  63     0      53.670     1.168   0.000   1.800   0.000
 O3   N1 #4      C3 #11     N2       32  45  64  66     0      53.838     1.173   0.000   1.800   0.000
 O3   N1 #4      C3 #11     C2       32  45  64  63     0    -127.664     1.128   0.000   1.800   0.000
 N1   C3 #11     N2 #5      C4       45  64  66  63     0     178.321     0.006   0.000   7.000   0.000
 N1   C3 #11     C2 #10     N3       45  64  63  39     0    -176.626     0.024   0.000   7.000   0.000
 N1   C3 #11     C2 #10     C1       45  64  63   3     0       5.382     0.062   0.000   7.000   0.000
 N2   C3 #11     C2 #10     N3       66  64  63  39     0       1.990     0.008   0.000   7.000   0.000
 N2   C3 #11     C2 #10     C1       66  64  63   3     0    -176.003     0.034   0.000   7.000   0.000
 N2   C4 #12     N3 #6      C2       66  63  39  63     0       2.726     0.009   0.000   4.000   0.000
 N2   C4 #12     N3 #6      C5       66  63  39   1     0     178.921     0.001   0.000   4.000   0.000
 N3   C2 #10     C1 #9      N5       39  63   3  10     1       8.701     0.057   0.000   2.500   0.000
 N3   C4 #12     N2 #5      C3       39  63  66  64     0      -1.416     0.004   0.000   7.000   0.000
 N3   C5 #13     N4 #7      N5       39   1   8  10     0      49.457    -0.136   0.000  -0.300   0.500
 N3   C5 #13     N4 #7      H1       39   1   8  23     0     -69.702    -0.232   0.000  -0.300   0.500
 N3   C5 #13     C6 #14     H3       39   1   1   5     0     -66.851     0.009   0.000   0.000   0.278
 N3   C5 #13     C6 #14     H4       39   1   1   5     0     173.660     0.008   0.000   0.000   0.278
 N3   C5 #13     C6 #14     H5       39   1   1   5     0      53.172     0.009   0.000   0.000   0.278
 N3   C5 #13     C7 #15     H6       39   1   1   5     0    -176.194     0.003   0.000   0.000   0.278
 N3   C5 #13     C7 #15     H7       39   1   1   5     0      64.003     0.003   0.000   0.000   0.278
 N3   C5 #13     C7 #15     H8       39   1   1   5     0     -55.424     0.004   0.000   0.000   0.278
 N4   N5 #8      C1 #9      C2        8  10   3  63     2      16.074     0.460   0.000   6.000   0.000
 N4   N5 #8      C8 #16     H9        8  10   1   5     0     -42.421     0.059   0.000   0.000   0.300
 N4   N5 #8      C8 #16     H10       8  10   1   5     0    -162.712     0.057   0.000   0.000   0.300
 N4   N5 #8      C8 #16     H11       8  10   1   5     0      77.911     0.061   0.000   0.000   0.300
 N4   C5 #13     N3 #6      C2        8   1  39  63     0     -27.869     0.000   0.000   0.000   0.000
 N4   C5 #13     N3 #6      C4        8   1  39  63     0     156.448     0.000   0.000   0.000   0.000
 N4   C5 #13     C6 #14     H3        8   1   1   5     0     176.911    -0.002  -0.744  -1.235   0.337
 N4   C5 #13     C6 #14     H4        8   1   1   5     0      57.421    -1.448  -0.744  -1.235   0.337
 N4   C5 #13     C6 #14     H5        8   1   1   5     0     -63.066    -1.520  -0.744  -1.235   0.337
 N4   C5 #13     C7 #15     H6        8   1   1   5     0     -58.617    -1.465  -0.744  -1.235   0.337
 N4   C5 #13     C7 #15     H7        8   1   1   5     0    -178.420    -0.001  -0.744  -1.235   0.337
 N4   C5 #13     C7 #15     H8        8   1   1   5     0      62.153    -1.510  -0.744  -1.235   0.337
 N5   N4 #7      C5 #13     C6       10   8   1   1     0     169.489     0.027   0.000  -0.300   0.500
 N5   N4 #7      C5 #13     C7       10   8   1   1     0     -70.935    -0.228   0.000  -0.300   0.500
 N5   C1 #9      C2 #10     C3       10   3  63  64     1    -173.620     0.031   0.000   2.500   0.000
 C1   N5 #8      N4 #7      C5        3  10   8   1     0     -47.867     0.000   0.000   0.000   0.000
 C1   N5 #8      N4 #7      H1        3  10   8  23     0      72.542     0.000   0.000   0.000   0.000
 C1   N5 #8      C8 #16     H9        3  10   1   5     0     154.790     0.155  -2.099   1.363   0.021
 C1   N5 #8      C8 #16     H10       3  10   1   5     0      34.498    -1.469  -2.099   1.363   0.021
 C1   N5 #8      C8 #16     H11       3  10   1   5     0     -84.879     0.217  -2.099   1.363   0.021
 C1   C2 #10     N3 #6      C4        3  63  39  63     0     175.473     0.025   0.000   4.000   0.000
 C1   C2 #10     N3 #6      C5        3  63  39   1     0      -0.989     0.001   0.000   4.000   0.000
 C2   N3 #6      C4 #12     H2       63  39  63   5     0    -177.391     0.008   0.000   4.000   0.000
 C2   N3 #6      C5 #13     C6       63  39   1   1     0    -144.527    -0.063   0.000  -0.080  -0.056
 C2   N3 #6      C5 #13     C7       63  39   1   1     0      92.118    -0.111   0.000  -0.080  -0.056
 C2   C1 #9      N5 #8      C8       63   3  10   1     2     178.154     0.006   0.000   6.000   0.000
 C2   C3 #11     N2 #5      C4       63  64  66  63     0      -0.411     0.000   0.000   7.000   0.000
 C3   N2 #5      C4 #12     H2       64  66  63   5     0     178.703     0.004   0.000   7.000   0.000
 C3   C2 #10     N3 #6      C4       64  63  39  63     0      -2.765     0.009   0.000   4.000   0.000
 C3   C2 #10     N3 #6      C5       64  63  39   1     0    -179.227     0.001   0.000   4.000   0.000
 C4   N3 #6      C5 #13     C6       63  39   1   1     0      39.789    -0.047   0.000  -0.080  -0.056
 C4   N3 #6      C5 #13     C7       63  39   1   1     0     -83.566    -0.098   0.000  -0.080  -0.056
 C5   N3 #6      C4 #12     H2        1  39  63   5     0      -1.196     0.002   0.000   4.000   0.000
 C5   N4 #7      N5 #8      C8        1   8  10   1     0     149.484     0.000   0.000   0.000   0.000
 C6   C5 #13     N4 #7      H1        1   1   8  23     0      50.329    -0.142  -0.428   0.323   0.280
 C6   C5 #13     C7 #15     H6        1   1   1   5     0      59.188     0.019   0.639  -0.630   0.264
 C6   C5 #13     C7 #15     H7        1   1   1   5     0     -60.615    -0.002   0.639  -0.630   0.264
 C6   C5 #13     C7 #15     H8        1   1   1   5     0     179.958     0.000   0.639  -0.630   0.264
 C7   C5 #13     N4 #7      H1        1   1   8  23     0     169.905     0.026  -0.428   0.323   0.280
 C7   C5 #13     C6 #14     H3        1   1   1   5     0      57.079     0.051   0.639  -0.630   0.264
 C7   C5 #13     C6 #14     H4        1   1   1   5     0     -62.411    -0.026   0.639  -0.630   0.264
 C7   C5 #13     C6 #14     H5        1   1   1   5     0     177.102     0.000   0.639  -0.630   0.264
 C8   N5 #8      N4 #7      H1        1  10   8  23     0     -90.107     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.3003


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    96.352    19.467    49.000   -29.533    78.991    -2.106

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.057    0.083    0.491   -0.408   31.678  3.559  0.076 
 O3 #3      O1 #1       4.002   -0.054    0.016   -0.070   24.289  3.559  0.076 
 N1 #4      O1 #1       3.163    0.188    0.635   -0.447  -56.620  3.805  0.067 
 N2 #5      O2 #2       3.383   -0.057    0.174   -0.231   21.328  3.620  0.074 
 N2 #5      O3 #3       2.901    0.428    1.052   -0.624   24.807  3.620  0.074 
 N3 #6      O1 #1       3.588   -0.060    0.130   -0.190   -1.858  3.776  0.068 
 N3 #6      O2 #2       4.182   -0.056    0.022   -0.079   -1.942  3.823  0.071 
 N3 #6      O3 #3       4.384   -0.046    0.012   -0.058   -1.854  3.823  0.071 
 N3 #6      N1 #4       3.585   -0.010    0.288   -0.298    3.134  4.006  0.072 
 N4 #7      O1 #1       3.606   -0.058    0.133   -0.191   24.815  3.805  0.067 
 N5 #8      N1 #4       4.581   -0.045    0.011   -0.055  -24.195  3.962  0.072 
 N5 #8      N3 #6       2.734    2.779    4.296   -1.517   -1.495  3.938  0.072 
 C1 #9      O2 #2       3.345    0.030    0.355   -0.326  -36.365  3.823  0.068 
 C1 #9      O3 #3       4.184   -0.054    0.021   -0.076  -29.163  3.823  0.068 
 C1 #9      N1 #4       3.235    0.353    0.913   -0.561   52.097  4.006  0.070 
 C1 #9      N2 #5       3.687   -0.063    0.106   -0.169  -26.940  3.823  0.067 
 C2 #10     O2 #2       3.008    0.830    1.587   -0.757   10.019  3.955  0.064 
 C2 #10     O3 #3       3.459    0.030    0.338   -0.308    8.733  3.955  0.064 
 C2 #10     N4 #7       2.721    4.363    6.351   -1.988   13.588  4.115  0.069 
 C3 #11     O1 #1       3.046    0.569    1.190   -0.621  -14.042  3.916  0.061 
 C3 #11     N4 #7       4.035   -0.069    0.089   -0.157  -15.906  4.115  0.069 
 C3 #11     N5 #8       3.709   -0.035    0.208   -0.243   -7.123  4.055  0.068 
 C4 #12     O2 #2       4.317   -0.052    0.021   -0.072   -1.443  3.955  0.064 
 C4 #12     O3 #3       4.085   -0.062    0.043   -0.104   -1.524  3.955  0.064 
 C4 #12     N1 #4       3.511    0.096    0.484   -0.389    2.453  4.115  0.069 
 C4 #12     N4 #7       3.671   -0.005    0.286   -0.291   -1.561  4.115  0.069 
 C4 #12     N5 #8       4.079   -0.068    0.063   -0.131   -1.031  4.055  0.068 
 C4 #12     C1 #9       3.592    0.024    0.339   -0.314    1.785  4.095  0.067 
 C5 #13     O1 #1       4.171   -0.049    0.016   -0.066  -23.569  3.747  0.067 
 C5 #13     N2 #5       3.640   -0.063    0.114   -0.177  -20.054  3.795  0.067 
 C5 #13     C1 #9       2.957    1.119    2.018   -0.898   31.121  3.961  0.068 
 C5 #13     C3 #11      3.590    0.016    0.320   -0.304   11.011  4.075  0.067 
 C6 #14     N2 #5       4.281   -0.047    0.014   -0.061    0.000  3.795  0.067 
 C6 #14     N5 #8       3.752   -0.065    0.120   -0.184    0.000  3.914  0.070 
 C6 #14     C1 #9       4.331   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C6 #14     C2 #10      3.722   -0.033    0.207   -0.240    0.000  4.075  0.067 
 C6 #14     C3 #11      4.584   -0.047    0.014   -0.061    0.000  4.075  0.067 
 C6 #14     C4 #12      3.040    1.110    1.997   -0.886    0.000  4.075  0.067 
 C7 #15     N2 #5       4.388   -0.042    0.010   -0.052    0.000  3.795  0.067 
 C7 #15     N5 #8       3.059    0.607    1.298   -0.691    0.000  3.914  0.070 
 C7 #15     C1 #9       3.619   -0.034    0.210   -0.244    0.000  3.961  0.068 
 C7 #15     C2 #10      3.340    0.251    0.735   -0.484    0.000  4.075  0.067 
 C7 #15     C3 #11      4.374   -0.057    0.027   -0.084    0.000  4.075  0.067 
 C7 #15     C4 #12      3.329    0.269    0.764   -0.495    0.000  4.075  0.067 
 C8 #16     O1 #1       2.824    0.970    1.801   -0.830  -14.823  3.747  0.067 
 C8 #16     N3 #6       4.182   -0.063    0.035   -0.098    1.121  3.961  0.070 
 C8 #16     C2 #10      3.722   -0.033    0.207   -0.240   -4.689  4.075  0.067 
 C8 #16     C5 #13      3.722   -0.058    0.138   -0.196   10.414  3.938  0.068 
 C8 #16     C7 #15      4.077   -0.065    0.043   -0.108    0.000  3.938  0.068 
 H1 #17     N3 #6       2.641    0.200    0.488   -0.288    1.586  3.299  0.034 
 H1 #17     C1 #9       2.785    0.062    0.259   -0.197   22.609  3.299  0.033 
 H1 #17     C2 #10      2.928    0.033    0.199   -0.167   -9.499  3.403  0.031 
 H1 #17     C6 #14      2.541    0.322    0.665   -0.343    0.000  3.276  0.033 
 H1 #17     C7 #15      3.364   -0.032    0.024   -0.056    0.000  3.276  0.033 
 H1 #17     C8 #16      2.893    0.006    0.154   -0.149    9.143  3.276  0.033 
 H2 #18     C2 #10      3.258    0.027    0.159   -0.132   -2.672  3.793  0.025 
 H2 #18     C3 #11      3.196    0.049    0.199   -0.150    3.524  3.793  0.025 
 H2 #18     C5 #13      2.892    0.155    0.387   -0.232    6.675  3.599  0.028 
 H2 #18     C6 #14      2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H2 #18     C7 #15      3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H3 #19     N3 #6       2.828    0.263    0.551   -0.288    0.000  3.633  0.028 
 H3 #19     N4 #7       3.408   -0.020    0.070   -0.089    0.000  3.667  0.028 
 H3 #19     C4 #12      2.919    0.269    0.537   -0.268    0.000  3.793  0.025 
 H3 #19     C7 #15      2.753    0.334    0.652   -0.319    0.000  3.599  0.028 
 H3 #19     H2 #18      2.404    0.104    0.274   -0.170    0.000  2.970  0.022 
 H4 #20     N3 #6       3.439   -0.024    0.057   -0.081    0.000  3.633  0.028 
 H4 #20     N4 #7       2.670    0.627    1.059   -0.432    0.000  3.667  0.028 
 H4 #20     C7 #15      2.793    0.272    0.562   -0.291    0.000  3.599  0.028 
 H4 #20     H1 #17      2.828   -0.021    0.018   -0.039    0.000  2.792  0.021 
 H5 #21     N3 #6       2.728    0.435    0.797   -0.362    0.000  3.633  0.028 
 H5 #21     N4 #7       2.722    0.493    0.874   -0.381    0.000  3.667  0.028 
 H5 #21     C2 #10      3.810   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H5 #21     C4 #12      3.145    0.073    0.239   -0.166    0.000  3.793  0.025 
 H5 #21     C7 #15      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H5 #21     H1 #17      2.393    0.025    0.141   -0.115    0.000  2.792  0.021 
 H5 #21     H2 #18      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #22     N3 #6       3.426   -0.024    0.060   -0.083    0.000  3.633  0.028 
 H6 #22     N4 #7       2.741    0.452    0.817   -0.365    0.000  3.667  0.028 
 H6 #22     N5 #8       3.461   -0.029    0.043   -0.072    0.000  3.563  0.030 
 H6 #22     C6 #14      2.766    0.312    0.621   -0.309    0.000  3.599  0.028 
 H6 #22     H3 #19      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H6 #22     H4 #20      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H7 #23     N3 #6       2.774    0.347    0.673   -0.326    0.000  3.633  0.028 
 H7 #23     N4 #7       3.440   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H7 #23     C2 #10      3.807   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H7 #23     C4 #12      3.180    0.056    0.211   -0.155    0.000  3.793  0.025 
 H7 #23     C6 #14      2.772    0.302    0.607   -0.305    0.000  3.599  0.028 
 H7 #23     H2 #18      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H7 #23     H3 #19      2.558    0.021    0.136   -0.114    0.000  2.970  0.022 
 H8 #24     N3 #6       2.727    0.438    0.802   -0.364    0.000  3.633  0.028 
 H8 #24     N4 #7       2.781    0.371    0.704   -0.332    0.000  3.667  0.028 
 H8 #24     N5 #8       2.804    0.232    0.513   -0.281    0.000  3.563  0.030 
 H8 #24     C1 #9       3.202    0.006    0.131   -0.125    0.000  3.633  0.027 
 H8 #24     C2 #10      3.165    0.063    0.222   -0.159    0.000  3.793  0.025 
 H8 #24     C4 #12      3.656   -0.023    0.039   -0.063    0.000  3.793  0.025 
 H8 #24     C6 #14      3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H8 #24     C8 #16      3.708   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H9 #25     N4 #7       2.618    0.788    1.278   -0.489    0.000  3.667  0.028 
 H9 #25     C1 #9       3.344   -0.017    0.078   -0.094    0.000  3.633  0.027 
 H9 #25     C5 #13      3.826   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H10 #26    O1 #1       2.530    0.384    0.773   -0.390    0.000  3.280  0.036 
 H10 #26    N4 #7       3.374   -0.017    0.079   -0.096    0.000  3.667  0.028 
 H10 #26    C1 #9       2.627    0.672    1.118   -0.446    0.000  3.633  0.027 
 H10 #26    C2 #10      4.008   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H11 #27    O1 #1       3.168   -0.035    0.056   -0.091    0.000  3.280  0.036 
 H11 #27    N4 #7       2.860    0.248    0.526   -0.278    0.000  3.667  0.028 
 H11 #27    C1 #9       2.935    0.137    0.357   -0.219    0.000  3.633  0.027 
 H11 #27    H1 #17      2.911   -0.020    0.012   -0.032    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SOHXOC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        57    C2 #2         3    C3 #3         1    C4 #4         2
 C5 #5         2    C6 #6         1    C7 #7         3    C8 #8        57
 N1 #9        56    N2 #10       56    N3 #11       56    N4 #12        9
 N5 #13        9    N6 #14       56    N7 #15       56    N8 #16       56
 H1 #17       36    H2 #18        5    H3 #19       36    H4 #20       36
 H5 #21       36    H6 #22       36    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29      36    H14 #30      36    H15 #31      36    H16 #32      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CGD+   C2 #2       C=N    C3 #3       CR     C4 #4       C=C 
 C5 #5       C=C    C6 #6       CR     C7 #7       C=N    C8 #8       CGD+
 N1 #9       NGD+   N2 #10      NGD+   N3 #11      NGD+   N4 #12      N=C 
 N5 #13      N=C    N6 #14      NGD+   N7 #15      NGD+   N8 #16      NGD+
 H1 #17      HGD+   H2 #18      HC     H3 #19      HGD+   H4 #20      HGD+
 H5 #21      HGD+   H6 #22      HGD+   H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HGD+   H14 #30     HGD+   H15 #31     HGD+   H16 #32     HGD+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      1.200    C2 #2      0.375    C3 #3      0.061    C4 #4      0.029
 C5 #5      0.165    C6 #6      0.138    C7 #7      0.376    C8 #8      1.200
 N1 #9     -0.967    N2 #10    -0.967    N3 #11    -0.649    N4 #12    -0.318
 N5 #13    -0.318    N6 #14    -0.502    N7 #15    -0.967    N8 #16    -0.967
 H1 #17     0.450    H2 #18     0.060    H3 #19     0.450    H4 #20     0.450
 H5 #21     0.450    H6 #22     0.450    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.450    H14 #30    0.450    H15 #31    0.450    H16 #32    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N1 #9      0.333    N2 #10     0.333    N3 #11     0.333    N4 #12     0.000
 N5 #13     0.000    N6 #14     0.333    N7 #15     0.333    N8 #16     0.333
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -153.83106
 
 Bond Stretching          3.98017
 Angle Bending           20.09016
 Out-of-Plane Bending     0.07337
 Stretch-Bend             1.04083
 Bond Torsion
     Rotatable Bonds      3.76432
     Ring Bonds           1.20274
     Total Torsion        4.96706
 Nonbonded
     vdW Repulsion       38.06709
     vdW Attraction     -24.65725
     Net vdW             13.40983
 Electrostatic         -197.39248
 
     RMS gradient =  2.65E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #9         57   56     0      1.338    1.383   -0.045     0.675     4.137
 C1 #1      N2 #10        57   56     0      1.336    1.383   -0.047     0.729     4.137
 C1 #1      N3 #11        57   56     0      1.371    1.383   -0.012     0.043     4.137
 C2 #2      C3 #3          3    1     0      1.512    1.492    0.020     0.120     4.190
 C2 #2      C4 #4          3    2     1      1.483    1.468    0.015     0.073     4.565
 C2 #2      N4 #12         3    9     0      1.308    1.290    0.018     0.238    10.077
 C3 #3      H7 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H8 #24         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #3      H9 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #4      C5 #5          2    2     0      1.345    1.333    0.012     0.104     9.505
 C4 #4      C7 #7          2    3     1      1.456    1.468   -0.012     0.045     4.565
 C5 #5      C6 #6          2    1     0      1.487    1.482    0.005     0.007     4.539
 C5 #5      N6 #14         2   56     0      1.390    1.365    0.025     0.258     6.246
 C6 #6      H10 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #6      H11 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #6      H12 #28        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #7      N5 #13         3    9     0      1.290    1.290    0.000     0.000    10.077
 C7 #7      H2 #18         3    5     0      1.099    1.101   -0.002     0.002     4.650
 C8 #8      N6 #14        57   56     0      1.395    1.383    0.012     0.045     4.137
 C8 #8      N7 #15        57   56     0      1.343    1.383   -0.040     0.511     4.137
 C8 #8      N8 #16        57   56     0      1.347    1.383   -0.036     0.425     4.137
 N1 #9      H3 #19        56   36     0      1.014    1.017   -0.003     0.005     6.490
 N1 #9      H4 #20        56   36     0      1.012    1.017   -0.005     0.012     6.490
 N2 #10     H5 #21        56   36     0      1.012    1.017   -0.005     0.012     6.490
 N2 #10     H6 #22        56   36     0      1.011    1.017   -0.006     0.020     6.490
 N3 #11     N4 #12        56    9     0      1.369    1.341    0.028     0.249     4.602
 N3 #11     H1 #17        56   36     0      1.017    1.017    0.000     0.000     6.490
 N5 #13     N6 #14         9   56     0      1.373    1.341    0.032     0.314     4.602
 N7 #15     H13 #29       56   36     0      1.006    1.017   -0.011     0.058     6.490
 N7 #15     H14 #30       56   36     0      1.013    1.017   -0.004     0.007     6.490
 N8 #16     H15 #31       56   36     0      1.016    1.017   -0.001     0.001     6.490
 N8 #16     H16 #32       56   36     0      1.009    1.017   -0.008     0.028     6.490

      TOTAL BOND STRAIN ENERGY =     3.9802


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    56   57   56    0     119.270    120.010     -0.740      0.016      1.342
 N1   C1 #1      N3    56   57   56    0     120.593    120.010      0.583      0.010      1.342
 N2   C1 #1      N3    56   57   56    0     120.137    120.010      0.127      0.000      1.342
 C3   C2 #2      C4     1    3    2    1     118.351    116.853      1.498      0.054      1.106
 C3   C2 #2      N4     1    3    9    0     123.178    119.788      3.390      0.241      0.978
 C4   C2 #2      N4     2    3    9    1     118.458    122.253     -3.795      0.269      0.831
 C2   C3 #3      H7     3    1    5    0     109.486    108.385      1.101      0.017      0.650
 C2   C3 #3      H8     3    1    5    0     111.784    108.385      3.399      0.161      0.650
 C2   C3 #3      H9     3    1    5    0     109.654    108.385      1.269      0.023      0.650
 H7   C3 #3      H8     5    1    5    0     109.315    108.836      0.479      0.003      0.516
 H7   C3 #3      H9     5    1    5    0     109.445    108.836      0.609      0.004      0.516
 H8   C3 #3      H9     5    1    5    0     107.108    108.836     -1.728      0.034      0.516
 C2   C4 #4      C5     3    2    2    1     131.872    111.297     20.575      4.331      0.545
 C2   C4 #4      C7     3    2    3    2     124.410    120.370      4.040      0.297      0.853
 C5   C4 #4      C7     2    2    3    1     103.660    111.297     -7.637      0.734      0.545
 C4   C5 #5      C6     2    2    1    0     128.511    122.141      6.370      0.571      0.672
 C4   C5 #5      N6     2    2   56    0     106.959    108.879     -1.920      0.101      1.234
 C6   C5 #5      N6     1    2   56    0     124.356    117.192      7.164      1.075      1.006
 C5   C6 #6      H10    2    1    5    0     110.682    110.292      0.390      0.002      0.632
 C5   C6 #6      H11    2    1    5    0     110.610    110.292      0.318      0.001      0.632
 C5   C6 #6      H12    2    1    5    0     112.111    110.292      1.819      0.045      0.632
 H10  C6 #6      H11    5    1    5    0     109.455    108.836      0.619      0.004      0.516
 H10  C6 #6      H12    5    1    5    0     107.867    108.836     -0.969      0.011      0.516
 H11  C6 #6      H12    5    1    5    0     105.958    108.836     -2.878      0.096      0.516
 C4   C7 #7      N5     2    3    9    1     113.414    122.253     -8.839      1.511      0.831
 C4   C7 #7      H2     2    3    5    1     120.961    115.350      5.611      0.597      0.901
 N5   C7 #7      H2     9    3    5    0     125.625    119.491      6.134      0.492      0.623
 N6   C8 #8      N7    56   57   56    0     124.772    120.010      4.762      0.645      1.342
 N6   C8 #8      N8    56   57   56    0     118.088    120.010     -1.922      0.110      1.342
 N7   C8 #8      N8    56   57   56    0     117.135    120.010     -2.875      0.248      1.342
 C1   N1 #9      H3    57   56   36    0     120.921    120.649      0.272      0.001      0.646
 C1   N1 #9      H4    57   56   36    0     122.701    120.649      2.052      0.059      0.646
 H3   N1 #9      H4    36   56   36    0     116.378    117.534     -1.156      0.013      0.450
 C1   N2 #10     H5    57   56   36    0     117.882    120.649     -2.767      0.110      0.646
 C1   N2 #10     H6    57   56   36    0     123.128    120.649      2.479      0.086      0.646
 H5   N2 #10     H6    36   56   36    0     118.988    117.534      1.454      0.021      0.450
 C1   N3 #11     N4    57   56    9    0     119.005    115.661      3.344      0.284      1.186
 C1   N3 #11     H1    57   56   36    0     116.727    120.649     -3.922      0.224      0.646
 N4   N3 #11     H1     9   56   36    0     124.266    120.258      4.008      0.234      0.683
 C2   N4 #12     N3     3    9   56    0     118.252    109.289      8.963      2.270      1.375
 C7   N5 #13     N6     3    9   56    0     103.884    109.289     -5.405      0.914      1.375
 C5   N6 #14     C8     2   56   57    0     130.912    118.607     12.305      3.122      1.029
 C5   N6 #14     N5     2   56    9    0     112.019    116.311     -4.292      0.491      1.181
 C8   N6 #14     N5    57   56    9    0     117.068    115.661      1.407      0.051      1.186
 C8   N7 #15     H13   57   56   36    0     123.632    120.649      2.983      0.123      0.646
 C8   N7 #15     H14   57   56   36    0     120.146    120.649     -0.503      0.004      0.646
 H13  N7 #15     H14   36   56   36    0     116.032    117.534     -1.502      0.022      0.450
 C8   N8 #16     H15   57   56   36    0     117.113    120.649     -3.536      0.181      0.646
 C8   N8 #16     H16   57   56   36    0     124.047    120.649      3.398      0.160      0.646
 H15  N8 #16     H16   36   56   36    0     118.829    117.534      1.295      0.016      0.450

     TOTAL ANGLE STRAIN ENERGY =    20.0902


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    56   57   56    0     119.270     -0.740     -0.045      0.036      0.431
 N2   C1 #1      N1    56   57   56    0     119.270     -0.740     -0.047      0.038      0.431
 N1   C1 #1      N3    56   57   56    0     120.593      0.583     -0.045     -0.029      0.431
 N3   C1 #1      N1    56   57   56    0     120.593      0.583     -0.012     -0.007      0.431
 N2   C1 #1      N3    56   57   56    0     120.137      0.127     -0.047     -0.006      0.431
 N3   C1 #1      N2    56   57   56    0     120.137      0.127     -0.012     -0.002      0.431
 C3   C2 #2      C4     1    3    2    2     118.351      1.498      0.020      0.019      0.246
 C4   C2 #2      C3     2    3    1    2     118.351      1.498      0.015      0.023      0.409
 C3   C2 #2      N4     1    3    9    0     123.178      3.390      0.020      0.052      0.300
 N4   C2 #2      C3     9    3    1    0     123.178      3.390      0.018      0.047      0.300
 C4   C2 #2      N4     2    3    9    1     118.458     -3.795      0.015     -0.033      0.227
 N4   C2 #2      C4     9    3    2    1     118.458     -3.795      0.018     -0.107      0.610
 C2   C3 #3      H7     3    1    5    0     109.486      1.101      0.020      0.009      0.157
 H7   C3 #3      C2     5    1    3    0     109.486      1.101      0.000      0.000      0.115
 C2   C3 #3      H8     3    1    5    0     111.784      3.399      0.020      0.027      0.157
 H8   C3 #3      C2     5    1    3    0     111.784      3.399     -0.001     -0.001      0.115
 C2   C3 #3      H9     3    1    5    0     109.654      1.269      0.020      0.010      0.157
 H9   C3 #3      C2     5    1    3    0     109.654      1.269      0.001      0.000      0.115
 H7   C3 #3      H8     5    1    5    0     109.315      0.479      0.000      0.000      0.115
 H8   C3 #3      H7     5    1    5    0     109.315      0.479     -0.001      0.000      0.115
 H7   C3 #3      H9     5    1    5    0     109.445      0.609      0.000      0.000      0.115
 H9   C3 #3      H7     5    1    5    0     109.445      0.609      0.001      0.000      0.115
 H8   C3 #3      H9     5    1    5    0     107.108     -1.728     -0.001      0.000      0.115
 H9   C3 #3      H8     5    1    5    0     107.108     -1.728      0.001     -0.001      0.115
 C2   C4 #4      C5     3    2    2    2     131.872     20.575      0.015      0.087      0.112
 C5   C4 #4      C2     2    2    3    2     131.872     20.575      0.012      0.100      0.155
 C2   C4 #4      C7     3    2    3    3     124.410      4.040      0.015      0.046      0.300
 C7   C4 #4      C2     3    2    3    3     124.410      4.040     -0.012     -0.035      0.300
 C5   C4 #4      C7     2    2    3    2     103.660     -7.637      0.012     -0.037      0.155
 C7   C4 #4      C5     3    2    2    2     103.660     -7.637     -0.012      0.025      0.112
 C4   C5 #5      C6     2    2    1    0     128.511      6.370      0.012      0.041      0.207
 C6   C5 #5      C4     1    2    2    0     128.511      6.370      0.005      0.015      0.203
 C4   C5 #5      N6     2    2   56    0     106.959     -1.920      0.012     -0.018      0.300
 N6   C5 #5      C4    56    2    2    0     106.959     -1.920      0.025     -0.036      0.300
 C6   C5 #5      N6     1    2   56    0     124.356      7.164      0.005      0.026      0.300
 N6   C5 #5      C6    56    2    1    0     124.356      7.164      0.025      0.132      0.300
 C5   C6 #6      H10    2    1    5    0     110.682      0.390      0.005      0.001      0.234
 H10  C6 #6      C5     5    1    2    0     110.682      0.390      0.001      0.000      0.088
 C5   C6 #6      H11    2    1    5    0     110.610      0.318      0.005      0.001      0.234
 H11  C6 #6      C5     5    1    2    0     110.610      0.318      0.001      0.000      0.088
 C5   C6 #6      H12    2    1    5    0     112.111      1.819      0.005      0.005      0.234
 H12  C6 #6      C5     5    1    2    0     112.111      1.819      0.000      0.000      0.088
 H10  C6 #6      H11    5    1    5    0     109.455      0.619      0.001      0.000      0.115
 H11  C6 #6      H10    5    1    5    0     109.455      0.619      0.001      0.000      0.115
 H10  C6 #6      H12    5    1    5    0     107.867     -0.969      0.001      0.000      0.115
 H12  C6 #6      H10    5    1    5    0     107.867     -0.969      0.000      0.000      0.115
 H11  C6 #6      H12    5    1    5    0     105.958     -2.878      0.001     -0.001      0.115
 H12  C6 #6      H11    5    1    5    0     105.958     -2.878      0.000      0.000      0.115
 C4   C7 #7      N5     2    3    9    1     113.414     -8.839     -0.012      0.058      0.227
 N5   C7 #7      C4     9    3    2    1     113.414     -8.839      0.000      0.001      0.610
 C4   C7 #7      H2     2    3    5    1     120.961      5.611     -0.012     -0.066      0.407
 H2   C7 #7      C4     5    3    2    1     120.961      5.611     -0.002     -0.005      0.159
 N5   C7 #7      H2     9    3    5    0     125.625      6.134      0.000      0.000      0.669
 H2   C7 #7      N5     5    3    9    0     125.625      6.134     -0.002     -0.001      0.037
 N6   C8 #8      N7    56   57   56    0     124.772      4.762      0.012      0.064      0.431
 N7   C8 #8      N6    56   57   56    0     124.772      4.762     -0.040     -0.205      0.431
 N6   C8 #8      N8    56   57   56    0     118.088     -1.922      0.012     -0.026      0.431
 N8   C8 #8      N6    56   57   56    0     118.088     -1.922     -0.036      0.076      0.431
 N7   C8 #8      N8    56   57   56    0     117.135     -2.875     -0.040      0.124      0.431
 N8   C8 #8      N7    56   57   56    0     117.135     -2.875     -0.036      0.113      0.431
 C1   N1 #9      H3    57   56   36    0     120.921      0.272     -0.045     -0.002      0.068
 H3   N1 #9      C1    36   56   57    0     120.921      0.272     -0.003      0.000      0.108
 C1   N1 #9      H4    57   56   36    0     122.701      2.052     -0.045     -0.016      0.068
 H4   N1 #9      C1    36   56   57    0     122.701      2.052     -0.005     -0.003      0.108
 H3   N1 #9      H4    36   56   36    0     116.378     -1.156     -0.003      0.001      0.101
 H4   N1 #9      H3    36   56   36    0     116.378     -1.156     -0.005      0.001      0.101
 C1   N2 #10     H5    57   56   36    0     117.882     -2.767     -0.047      0.022      0.068
 H5   N2 #10     C1    36   56   57    0     117.882     -2.767     -0.005      0.004      0.108
 C1   N2 #10     H6    57   56   36    0     123.128      2.479     -0.047     -0.020      0.068
 H6   N2 #10     C1    36   56   57    0     123.128      2.479     -0.006     -0.004      0.108
 H5   N2 #10     H6    36   56   36    0     118.988      1.454     -0.005     -0.002      0.101
 H6   N2 #10     H5    36   56   36    0     118.988      1.454     -0.006     -0.002      0.101
 C1   N3 #11     N4    57   56    9    0     119.005      3.344     -0.012     -0.030      0.300
 N4   N3 #11     C1     9   56   57    0     119.005      3.344      0.028      0.071      0.300
 C1   N3 #11     H1    57   56   36    0     116.727     -3.922     -0.012      0.008      0.068
 H1   N3 #11     C1    36   56   57    0     116.727     -3.922      0.000      0.000      0.108
 N4   N3 #11     H1     9   56   36    0     124.266      4.008      0.028      0.085      0.300
 H1   N3 #11     N4    36   56    9    0     124.266      4.008      0.000      0.000      0.100
 C2   N4 #12     N3     3    9   56    0     118.252      8.963      0.018      0.125      0.300
 N3   N4 #12     C2    56    9    3    0     118.252      8.963      0.028      0.190      0.300
 C7   N5 #13     N6     3    9   56    0     103.884     -5.405      0.000      0.000      0.300
 N6   N5 #13     C7    56    9    3    0     103.884     -5.405      0.032     -0.129      0.300
 C5   N6 #14     C8     2   56   57    0     130.912     12.305      0.025      0.228      0.300
 C8   N6 #14     C5    57   56    2    0     130.912     12.305      0.012      0.115      0.300
 C5   N6 #14     N5     2   56    9    0     112.019     -4.292      0.025     -0.079      0.300
 N5   N6 #14     C5     9   56    2    0     112.019     -4.292      0.032     -0.103      0.300
 C8   N6 #14     N5    57   56    9    0     117.068      1.407      0.012      0.013      0.300
 N5   N6 #14     C8     9   56   57    0     117.068      1.407      0.032      0.034      0.300
 C8   N7 #15     H13   57   56   36    0     123.632      2.983     -0.040     -0.020      0.068
 H13  N7 #15     C8    36   56   57    0     123.632      2.983     -0.011     -0.009      0.108
 C8   N7 #15     H14   57   56   36    0     120.146     -0.503     -0.040      0.003      0.068
 H14  N7 #15     C8    36   56   57    0     120.146     -0.503     -0.004      0.001      0.108
 H13  N7 #15     H14   36   56   36    0     116.032     -1.502     -0.011      0.004      0.101
 H14  N7 #15     H13   36   56   36    0     116.032     -1.502     -0.004      0.001      0.101
 C8   N8 #16     H15   57   56   36    0     117.113     -3.536     -0.036      0.022      0.068
 H15  N8 #16     C8    36   56   57    0     117.113     -3.536     -0.001      0.001      0.108
 C8   N8 #16     H16   57   56   36    0     124.047      3.398     -0.036     -0.021      0.068
 H16  N8 #16     C8    36   56   57    0     124.047      3.398     -0.008     -0.007      0.108
 H15  N8 #16     H16   36   56   36    0     118.829      1.295     -0.001      0.000      0.101
 H16  N8 #16     H15   36   56   36    0     118.829      1.295     -0.008     -0.003      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0408


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   N3 #11        56 57 56 56         0.000       0.000      0.158
 N1   C1   N3   N2 #10        56 57 56 56         0.000       0.000      0.158
 N2   C1   N3   N1 #9         56 57 56 56         0.000       0.000      0.158
 C3   C2   C4   N4 #12         1  3  2  9        -1.115       0.004      0.130
 C3   C2   N4   C4 #4          1  3  9  2         1.172       0.004      0.130
 C4   C2   N4   C3 #3          2  3  9  1        -1.116       0.004      0.130
 C2   C4   C5   C7 #7          3  2  2  3         2.673       0.003      0.020
 C2   C4   C7   C5 #5          3  2  3  2        -2.412       0.003      0.020
 C5   C4   C7   C2 #2          2  2  3  3         2.048       0.002      0.020
 C4   C5   C6   N6 #14         2  2  1 56         4.478       0.009      0.020
 C4   C5   N6   C6 #6          2  2 56  1        -3.662       0.006      0.020
 C6   C5   N6   C4 #4          1  2 56  2         4.244       0.008      0.020
 C4   C7   N5   H2 #18         2  3  9  5        -0.092       0.000      0.081
 C4   C7   H2   N5 #13         2  3  5  9         0.098       0.000      0.081
 N5   C7   H2   C4 #4          9  3  5  2        -0.104       0.000      0.081
 N6   C8   N7   N8 #16        56 57 56 56        -0.756       0.002      0.158
 N6   C8   N8   N7 #15        56 57 56 56         0.704       0.002      0.158
 N7   C8   N8   N6 #14        56 57 56 56        -0.698       0.002      0.158
 C1   N1   H3   H4 #20        57 56 36 36        -0.290       0.000      0.020
 C1   N1   H4   H3 #19        57 56 36 36         0.295       0.000      0.020
 H3   N1   H4   C1 #1         36 56 36 57        -0.278       0.000      0.020
 C1   N2   H5   H6 #22        57 56 36 36         0.413       0.000      0.020
 C1   N2   H6   H5 #21        57 56 36 36        -0.435       0.000      0.020
 H5   N2   H6   C1 #1         36 56 36 57         0.417       0.000      0.020
 C1   N3   N4   H1 #17        57 56  9 36        -0.333       0.000      0.020
 C1   N3   H1   N4 #12        57 56 36  9         0.326       0.000      0.020
 N4   N3   H1   C1 #1          9 56 36 57        -0.353       0.000      0.020
 C5   N6   C8   N5 #13         2 56 57  9         0.283       0.000      0.020
 C5   N6   N5   C8 #8          2 56  9 57        -0.231       0.000      0.020
 C8   N6   N5   C5 #5         57 56  9  2         0.240       0.000      0.020
 C8   N7   H13  H14 #30       57 56 36 36        -4.505       0.009      0.020
 C8   N7   H14  H13 #29       57 56 36 36         4.338       0.008      0.020
 H13  N7   H14  C8 #8         36 56 36 57        -4.174       0.008      0.020
 C8   N8   H15  H16 #32       57 56 36 36         1.022       0.000      0.020
 C8   N8   H16  H15 #31       57 56 36 36        -1.098       0.001      0.020
 H15  N8   H16  C8 #8         36 56 36 57         1.038       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0734


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N3 #11     N4 #12     C2       57  56   9   3     0     179.841     0.000   0.000   4.800   0.000
 C2   C4 #4      C5 #5      C6        3   2   2   1     0      -4.192     0.064   0.000  12.000   0.000
 C2   C4 #4      C5 #5      N6        3   2   2  56     0    -179.510     0.001   0.000  12.000   0.000
 C2   C4 #4      C7 #7      N5        3   2   3   9     1     178.893     0.001   0.000   2.500   0.000
 C2   C4 #4      C7 #7      H2        3   2   3   5     1      -1.214     0.001   0.000   2.500   0.000
 C2   N4 #12     N3 #11     H1        3   9  56  36     0       0.244     0.000   0.000   4.800   0.000
 C3   C2 #2      C4 #4      C5        1   3   2   2     1     -38.446     0.171  -0.325   1.553  -0.487
 C3   C2 #2      C4 #4      C7        1   3   2   3     1     144.794     0.831   0.000   2.500   0.000
 C3   C2 #2      N4 #12     N3        1   3   9  56     0       1.476     0.011   0.000  16.000   0.000
 C4   C2 #2      C3 #3      H7        2   3   1   5     2     112.265     0.110   0.000   0.000   0.115
 C4   C2 #2      C3 #3      H8        2   3   1   5     2      -9.017     0.109   0.000   0.000   0.115
 C4   C2 #2      C3 #3      H9        2   3   1   5     2    -127.645     0.110   0.000   0.000   0.115
 C4   C2 #2      N4 #12     N3        2   3   9  56     0    -179.857     0.000   0.000  16.000   0.000
 C4   C5 #5      C6 #6      H10       2   2   1   5     0     109.482    -0.693   0.501  -0.410  -0.535
 C4   C5 #5      C6 #6      H11       2   2   1   5     0    -129.029    -0.660   0.501  -0.410  -0.535
 C4   C5 #5      C6 #6      H12       2   2   1   5     0     -11.006    -0.010   0.501  -0.410  -0.535
 C4   C5 #5      N6 #14     C8        2   2  56  57     0    -177.689     0.008   0.000   4.800   0.000
 C4   C5 #5      N6 #14     N5        2   2  56   9     0       2.617     0.010   0.000   4.800   0.000
 C4   C7 #7      N5 #13     N6        2   3   9  56     0       0.174     0.000   0.000  16.000   0.000
 C5   C4 #4      C2 #2      N4        2   2   3   9     1     142.822     0.912   0.296   1.514   0.481
 C5   C4 #4      C7 #7      N5        2   2   3   9     1       1.375     0.777   0.296   1.514   0.481
 C5   C4 #4      C7 #7      H2        2   2   3   5     1    -178.732     0.000  -0.295   2.024  -0.590
 C5   N6 #14     C8 #8      N7        2  56  57  56     0       7.074     0.091   0.000   6.000   0.000
 C5   N6 #14     C8 #8      N8        2  56  57  56     0    -173.783     0.070   0.000   6.000   0.000
 C5   N6 #14     N5 #13     C7        2  56   9   3     0      -1.686     0.004   0.000   4.800   0.000
 C6   C5 #5      C4 #4      C7        1   2   2   3     0     173.057     0.175   0.000  12.000   0.000
 C6   C5 #5      N6 #14     C8        1   2  56  57     0       6.749     0.066   0.000   4.800   0.000
 C6   C5 #5      N6 #14     N5        1   2  56   9     0    -172.946     0.072   0.000   4.800   0.000
 C7   C4 #4      C2 #2      N4        3   2   3   9     1     -33.938     0.779   0.000   2.500   0.000
 C7   C4 #4      C5 #5      N6        3   2   2  56     0      -2.261     0.019   0.000  12.000   0.000
 C7   N5 #13     N6 #14     C8        3   9  56  57     0     178.573     0.003   0.000   4.800   0.000
 N1   C1 #1      N2 #10     H5       56  57  56  36     0     179.413     0.001   0.000   4.688   0.107
 N1   C1 #1      N2 #10     H6       56  57  56  36     0      -0.094     0.107   0.000   4.688   0.107
 N1   C1 #1      N3 #11     N4       56  57  56   9     0     179.417     0.001   0.000   6.000   0.000
 N1   C1 #1      N3 #11     H1       56  57  56  36     0      -0.956     0.108   0.000   4.688   0.107
 N2   C1 #1      N1 #9      H3       56  57  56  36     0       0.043     0.107   0.000   4.688   0.107
 N2   C1 #1      N1 #9      H4       56  57  56  36     0     179.699     0.000   0.000   4.688   0.107
 N2   C1 #1      N3 #11     N4       56  57  56   9     0      -0.631     0.001   0.000   6.000   0.000
 N2   C1 #1      N3 #11     H1       56  57  56  36     0     178.996     0.002   0.000   4.688   0.107
 N3   C1 #1      N1 #9      H3       56  57  56  36     0     179.996     0.000   0.000   4.688   0.107
 N3   C1 #1      N1 #9      H4       56  57  56  36     0      -0.349     0.107   0.000   4.688   0.107
 N3   C1 #1      N2 #10     H5       56  57  56  36     0      -0.539     0.107   0.000   4.688   0.107
 N3   C1 #1      N2 #10     H6       56  57  56  36     0     179.954     0.000   0.000   4.688   0.107
 N4   C2 #2      C3 #3      H7        9   3   1   5     0     -69.067     0.366   0.000   0.400   0.300
 N4   C2 #2      C3 #3      H8        9   3   1   5     0     169.651     0.034   0.000   0.400   0.300
 N4   C2 #2      C3 #3      H9        9   3   1   5     0      51.023     0.258   0.000   0.400   0.300
 N5   N6 #14     C8 #8      N7        9  56  57  56     0    -173.244     0.083   0.000   6.000   0.000
 N5   N6 #14     C8 #8      N8        9  56  57  56     0       5.899     0.063   0.000   6.000   0.000
 N6   C5 #5      C6 #6      H10      56   2   1   5     0     -75.944     0.000   0.000   0.000   0.000
 N6   C5 #5      C6 #6      H11      56   2   1   5     0      45.544     0.000   0.000   0.000   0.000
 N6   C5 #5      C6 #6      H12      56   2   1   5     0     163.568     0.000   0.000   0.000   0.000
 N6   C8 #8      N7 #15     H13      56  57  56  36     0       6.703     0.168   0.000   4.688   0.107
 N6   C8 #8      N7 #15     H14      56  57  56  36     0    -178.509     0.003   0.000   4.688   0.107
 N6   C8 #8      N8 #16     H15      56  57  56  36     0      -0.529     0.107   0.000   4.688   0.107
 N6   C8 #8      N8 #16     H16      56  57  56  36     0    -179.295     0.001   0.000   4.688   0.107
 N6   N5 #13     C7 #7      H2       56   9   3   5     0    -179.713     0.000   0.000  16.000   0.000
 N7   C8 #8      N8 #16     H15      56  57  56  36     0     178.680     0.003   0.000   4.688   0.107
 N7   C8 #8      N8 #16     H16      56  57  56  36     0      -0.086     0.107   0.000   4.688   0.107
 N8   C8 #8      N7 #15     H13      56  57  56  36     0    -172.448     0.085   0.000   4.688   0.107
 N8   C8 #8      N7 #15     H14      56  57  56  36     0       2.340     0.114   0.000   4.688   0.107

   TOTAL TORSION STRAIN ENERGY =     4.9671


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -180.218    13.410    38.067   -24.657  -197.392     3.764

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #2      C1 #1       3.546   -0.018    0.251   -0.268   31.137  3.938  0.068 
 C3 #3      C1 #1       4.156   -0.060    0.031   -0.092    5.780  3.914  0.068 
 C5 #5      C3 #3       3.208    0.516    1.143   -0.628    0.768  4.075  0.067 
 C6 #6      C2 #2       3.263    0.231    0.709   -0.478    3.892  3.961  0.068 
 C6 #6      C3 #3       3.317    0.137    0.551   -0.414    0.832  3.938  0.068 
 C7 #7      C3 #3       3.870   -0.067    0.091   -0.158    1.456  3.961  0.068 
 C7 #7      C6 #6       3.669   -0.046    0.177   -0.223    3.476  3.961  0.068 
 C8 #8      C4 #4       3.570    0.017    0.319   -0.302    2.377  4.055  0.066 
 C8 #8      C6 #6       3.150    0.363    0.918   -0.555   12.907  3.914  0.068 
 C8 #8      C7 #7       3.405    0.057    0.406   -0.349   32.492  3.938  0.068 
 N2 #10     C2 #2       4.014   -0.063    0.039   -0.102  -29.587  3.846  0.068 
 N3 #11     C3 #3       2.785    1.512    2.563   -1.051   -3.476  3.819  0.068 
 N3 #11     C4 #4       3.660   -0.039    0.181   -0.220   -1.254  3.975  0.064 
 N3 #11     C7 #7       4.354   -0.046    0.013   -0.060  -18.372  3.846  0.068 
 N4 #12     C5 #5       3.632   -0.023    0.232   -0.255   -3.545  4.015  0.066 
 N4 #12     C6 #6       4.407   -0.046    0.013   -0.059   -3.274  3.867  0.069 
 N4 #12     C7 #7       3.009    0.704    1.435   -0.731   -9.723  3.892  0.069 
 N4 #12     N1 #9       3.591   -0.067    0.119   -0.186   21.030  3.736  0.072 
 N4 #12     N2 #10      2.706    1.726    2.882   -1.156   27.778  3.736  0.072 
 N5 #13     C2 #2       3.698   -0.061    0.132   -0.193   -7.916  3.892  0.069 
 N5 #13     C6 #6       3.708   -0.064    0.118   -0.182   -2.912  3.867  0.069 
 N5 #13     N4 #12      4.241   -0.052    0.017   -0.069    7.825  3.789  0.072 
 N6 #14     C2 #2       3.665   -0.061    0.124   -0.185  -12.598  3.846  0.068 
 N7 #15     C4 #4       4.341   -0.052    0.020   -0.072   -2.105  3.975  0.064 
 N7 #15     C5 #5       3.075    0.652    1.331   -0.679  -12.697  3.975  0.064 
 N7 #15     C6 #6       3.048    0.421    1.010   -0.589  -14.318  3.819  0.068 
 N7 #15     N5 #13      3.627   -0.070    0.105   -0.174   20.823  3.736  0.072 
 N8 #16     C4 #4       4.500   -0.044    0.013   -0.057   -2.032  3.975  0.064 
 N8 #16     C5 #5       3.692   -0.045    0.162   -0.208  -10.602  3.975  0.064 
 N8 #16     C7 #7       3.921   -0.066    0.053   -0.119  -30.363  3.846  0.068 
 N8 #16     N5 #13      2.657    2.130    3.429   -1.299   28.280  3.736  0.072 
 H1 #17     C2 #2       2.580    0.282    0.604   -0.323   15.964  3.299  0.033 
 H1 #17     C3 #3       2.464    0.496    0.914   -0.418    3.626  3.276  0.033 
 H1 #17     N1 #9       2.521    0.208    0.511   -0.303  -42.140  3.146  0.036 
 H1 #17     N2 #10      3.241   -0.035    0.025   -0.059  -32.923  3.146  0.036 
 H2 #18     C2 #2       2.874    0.197    0.449   -0.251    1.915  3.633  0.027 
 H2 #18     C5 #5       3.246    0.031    0.166   -0.135    0.747  3.793  0.025 
 H2 #18     N4 #12      2.846    0.129    0.363   -0.234   -2.188  3.489  0.031 
 H2 #18     N6 #14      3.172   -0.024    0.081   -0.105   -2.327  3.409  0.033 
 H3 #19     N2 #10      2.529    0.197    0.494   -0.297  -42.010  3.146  0.036 
 H3 #19     N3 #11      3.277   -0.034    0.021   -0.055  -21.853  3.146  0.036 
 H4 #20     N2 #10      3.241   -0.035    0.025   -0.059  -32.917  3.146  0.036 
 H4 #20     N3 #11      2.603    0.112    0.359   -0.247  -27.403  3.146  0.036 
 H4 #20     H1 #17      2.353   -0.006    0.080   -0.086   27.982  2.614  0.022 
 H5 #21     C2 #2       3.577   -0.027    0.011   -0.039   15.435  3.299  0.033 
 H5 #21     N1 #9       3.212   -0.035    0.028   -0.063  -33.215  3.146  0.036 
 H5 #21     N3 #11      2.514    0.218    0.526   -0.308  -28.349  3.146  0.036 
 H5 #21     N4 #12      2.318   -0.006    0.061   -0.068  -20.065  2.561  0.018 
 H6 #22     N1 #9       2.562    0.155    0.428   -0.273  -41.475  3.146  0.036 
 H6 #22     N3 #11      3.281   -0.034    0.021   -0.055  -21.822  3.146  0.036 
 H6 #22     H3 #19      2.365   -0.008    0.075   -0.083   27.843  2.614  0.022 
 H7 #23     C4 #4       3.232    0.035    0.174   -0.139    0.000  3.793  0.025 
 H7 #23     C5 #5       3.695   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H7 #23     C6 #6       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H7 #23     N3 #11      2.889    0.056    0.248   -0.192    0.000  3.409  0.033 
 H7 #23     N4 #12      2.860    0.117    0.344   -0.227    0.000  3.489  0.031 
 H7 #23     H1 #17      2.408    0.020    0.130   -0.111    0.000  2.792  0.021 
 H8 #24     C4 #4       2.644    0.908    1.412   -0.505    0.000  3.793  0.025 
 H8 #24     C5 #5       2.885    0.317    0.607   -0.289    0.000  3.793  0.025 
 H8 #24     C6 #6       2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H8 #24     N4 #12      3.369   -0.030    0.049   -0.078    0.000  3.489  0.031 
 H9 #25     C4 #4       3.330    0.008    0.123   -0.115    0.000  3.793  0.025 
 H9 #25     N3 #11      2.680    0.260    0.572   -0.312    0.000  3.409  0.033 
 H9 #25     N4 #12      2.754    0.232    0.521   -0.289    0.000  3.489  0.031 
 H9 #25     H1 #17      2.160    0.214    0.437   -0.223    0.000  2.792  0.021 
 H10 #26    C2 #2       3.874   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H10 #26    C3 #3       3.617   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H10 #26    C4 #4       3.197    0.049    0.198   -0.149    0.000  3.793  0.025 
 H10 #26    C8 #8       3.334   -0.022    0.066   -0.089    0.000  3.563  0.029 
 H10 #26    N6 #14      2.975    0.017    0.176   -0.159    0.000  3.409  0.033 
 H10 #26    N7 #15      2.957    0.024    0.190   -0.166    0.000  3.409  0.033 
 H10 #26    H8 #24      2.807   -0.018    0.044   -0.062    0.000  2.970  0.022 
 H11 #27    C4 #4       3.295    0.017    0.139   -0.123    0.000  3.793  0.025 
 H11 #27    C8 #8       3.034    0.042    0.206   -0.164    0.000  3.563  0.029 
 H11 #27    N6 #14      2.788    0.130    0.371   -0.242    0.000  3.409  0.033 
 H11 #27    N7 #15      2.721    0.203    0.486   -0.283    0.000  3.409  0.033 
 H12 #28    C2 #2       2.930    0.142    0.363   -0.222    0.000  3.633  0.027 
 H12 #28    C3 #3       2.722    0.392    0.735   -0.343    0.000  3.599  0.028 
 H12 #28    C4 #4       2.744    0.600    0.999   -0.399    0.000  3.793  0.025 
 H12 #28    N6 #14      3.430   -0.033    0.030   -0.063    0.000  3.409  0.033 
 H12 #28    H7 #23      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H12 #28    H8 #24      2.404    0.104    0.275   -0.170    0.000  2.970  0.022 
 H13 #29    C5 #5       2.891    0.050    0.230   -0.181    8.372  3.403  0.031 
 H13 #29    C6 #6       2.432    0.587    1.041   -0.454    8.320  3.276  0.033 
 H13 #29    N6 #14      2.716    0.032    0.220   -0.187  -20.326  3.146  0.036 
 H13 #29    N8 #16      3.233   -0.035    0.025   -0.060  -33.003  3.146  0.036 
 H13 #29    H10 #26     2.140    0.245    0.482   -0.237    0.000  2.792  0.021 
 H13 #29    H11 #27     2.159    0.216    0.440   -0.224    0.000  2.792  0.021 
 H14 #30    N6 #14      3.332   -0.032    0.017   -0.049  -16.626  3.146  0.036 
 H14 #30    N8 #16      2.487    0.261    0.591   -0.330  -42.695  3.146  0.036 
 H15 #31    C7 #7       3.510   -0.029    0.015   -0.044   15.768  3.299  0.033 
 H15 #31    N5 #13      2.229    0.011    0.098   -0.087  -20.854  2.561  0.018 
 H15 #31    N6 #14      2.488    0.260    0.590   -0.330  -22.153  3.146  0.036 
 H15 #31    N7 #15      3.205   -0.035    0.028   -0.064  -33.282  3.146  0.036 
 H16 #32    N6 #14      3.297   -0.033    0.020   -0.053  -16.797  3.146  0.036 
 H16 #32    N7 #15      2.550    0.170    0.452   -0.282  -41.674  3.146  0.036 
 H16 #32    H14 #30     2.319    0.001    0.095   -0.094   28.385  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SOJNEK

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2         3    N1 #3         9    N2 #4        40
 C2 #5         3    S2 #6        18    O1 #7        32    N3 #8        43
 O2 #9        32    C3 #10        1    N4 #11        9    C4 #12        3
 O3 #13        7    C5 #14        1    H1 #15       28    H2 #16       28
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       C=N    N1 #3       N=C    N2 #4       NC=N
 C2 #5       C=N    S2 #6       SO2N   O1 #7       O2S    N3 #8       NSO2
 O2 #9       O2S    C3 #10      CR     N4 #11      N=C    C4 #12      C=ON
 O3 #13      O=CN   C5 #14      CR     H1 #15      HNSO   H2 #16      HNSO
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.282    C1 #2      0.614    N1 #3     -0.492    N2 #4     -0.377
 C2 #5      0.641    S2 #6      1.415    O1 #7     -0.650    N3 #8     -0.978
 O2 #9     -0.650    C3 #10     0.369    N4 #11    -0.661    C4 #12     0.720
 O3 #13    -0.570    C5 #14     0.061    H1 #15     0.420    H2 #16     0.420
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    S2 #6      0.000    O1 #7      0.000    N3 #8      0.000
 O2 #9      0.000    C3 #10     0.000    N4 #11     0.000    C4 #12     0.000
 O3 #13     0.000    C5 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.22516
 
 Bond Stretching          0.72098
 Angle Bending           14.19993
 Out-of-Plane Bending     0.04667
 Stretch-Bend             0.45761
 Bond Torsion
     Rotatable Bonds      6.65847
     Ring Bonds           0.42444
     Total Torsion        7.08292
 Nonbonded
     vdW Repulsion       21.81289
     vdW Attraction     -14.79087
     Net vdW              7.02202
 Electrostatic          -31.75528
 
     RMS gradient =  5.62E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         15    3     0      1.761    1.748    0.013     0.045     3.536
 S1 #1      C2 #5         15    3     0      1.761    1.748    0.013     0.040     3.536
 C1 #2      N1 #3          3    9     0      1.305    1.290    0.015     0.162    10.077
 C1 #2      S2 #6          3   18     0      1.776    1.760    0.016     0.062     3.394
 N1 #3      N2 #4          9   40     0      1.375    1.352    0.023     0.158     4.382
 N2 #4      C2 #5         40    3     0      1.380    1.370    0.010     0.046     6.110
 N2 #4      C3 #10        40    1     0      1.450    1.446    0.004     0.005     4.922
 C2 #5      N4 #11         3    9     0      1.293    1.290    0.003     0.007    10.077
 S2 #6      O1 #7         18   32     0      1.447    1.450   -0.003     0.007    10.748
 S2 #6      N3 #8         18   43     0      1.694    1.710   -0.016     0.064     3.301
 S2 #6      O2 #9         18   32     0      1.447    1.450   -0.003     0.009    10.748
 N3 #8      H1 #15        43   28     0      1.021    1.028   -0.007     0.020     6.265
 N3 #8      H2 #16        43   28     0      1.022    1.028   -0.006     0.019     6.265
 C3 #10     H6 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #10     H7 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #10     H8 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 N4 #11     C4 #12         9    3     1      1.369    1.364    0.005     0.010     6.273
 C4 #12     O3 #13         3    7     0      1.226    1.222    0.004     0.014    12.950
 C4 #12     C5 #14         3    1     0      1.505    1.492    0.013     0.048     4.190
 C5 #14     H3 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #14     H4 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #14     H5 #19         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.7210


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     3   15    3    0      87.977     95.424     -7.447      1.793      1.402
 S1   C1 #2      N1    15    3    9    0     116.917    119.679     -2.762      0.177      1.036
 S1   C1 #2      S2    15    3   18    0     122.185    118.034      4.151      0.389      1.061
 N1   C1 #2      S2     9    3   18    0     120.898    114.698      6.200      0.904      1.121
 C1   N1 #3      N2     3    9   40    0     108.414    109.440     -1.026      0.032      1.365
 N1   N2 #4      C2     9   40    3    0     118.432    119.822     -1.390      0.047      1.106
 N1   N2 #4      C3     9   40    1    0     117.338    113.198      4.140      0.439      1.203
 C2   N2 #4      C3     3   40    1    0     122.629    118.319      4.310      0.398      1.007
 S1   C2 #5      N2    15    3   40    0     107.996    117.388     -9.392      2.197      1.066
 S1   C2 #5      N4    15    3    9    0     126.276    119.679      6.597      0.943      1.036
 N2   C2 #5      N4    40    3    9    0     125.717    128.078     -2.361      0.105      0.844
 C1   S2 #6      O1     3   18   32    0     107.393    103.453      3.940      0.515      1.557
 C1   S2 #6      N3     3   18   43    0     108.960    101.747      7.213      1.462      1.350
 C1   S2 #6      O2     3   18   32    0     107.420    103.453      3.967      0.522      1.557
 O1   S2 #6      N3    32   18   43    0     105.241    108.548     -3.307      0.385      1.569
 O1   S2 #6      O2    32   18   32    0     122.148    120.924      1.224      0.051      1.569
 N3   S2 #6      O2    43   18   32    0     105.168    108.548     -3.380      0.402      1.569
 S2   N3 #8      H1    18   43   28    0     109.278    116.881     -7.603      0.838      0.628
 S2   N3 #8      H2    18   43   28    0     109.273    116.881     -7.608      0.839      0.628
 H1   N3 #8      H2    28   43   28    0     112.554    112.596     -0.042      0.000      0.477
 N2   C3 #10     H6    40    1    5    0     110.966    109.870      1.096      0.019      0.719
 N2   C3 #10     H7    40    1    5    0     110.939    109.870      1.069      0.018      0.719
 N2   C3 #10     H8    40    1    5    0     110.270    109.870      0.400      0.003      0.719
 H6   C3 #10     H7     5    1    5    0     107.493    108.836     -1.343      0.021      0.516
 H6   C3 #10     H8     5    1    5    0     108.731    108.836     -0.105      0.000      0.516
 H7   C3 #10     H8     5    1    5    0     108.346    108.836     -0.490      0.003      0.516
 C2   N4 #11     C4     3    9    3    1     118.405    111.488      6.917      1.202      1.204
 N4   C4 #12     O3     9    3    7    1     123.982    127.084     -3.102      0.247      1.147
 N4   C4 #12     C5     9    3    1    1     113.940    115.132     -1.192      0.033      1.038
 O3   C4 #12     C5     7    3    1    0     121.973    124.410     -2.437      0.124      0.938
 C4   C5 #14     H3     3    1    5    0     109.541    108.385      1.156      0.019      0.650
 C4   C5 #14     H4     3    1    5    0     109.986    108.385      1.601      0.036      0.650
 C4   C5 #14     H5     3    1    5    0     109.612    108.385      1.227      0.021      0.650
 H3   C5 #14     H4     5    1    5    0     109.920    108.836      1.084      0.013      0.516
 H3   C5 #14     H5     5    1    5    0     109.277    108.836      0.441      0.002      0.516
 H4   C5 #14     H5     5    1    5    0     108.487    108.836     -0.349      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =    14.1999


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     3   15    3    0      87.977     -7.447      0.013     -0.076      0.300
 C2   S1 #1      C1     3   15    3    0      87.977     -7.447      0.013     -0.071      0.300
 S1   C1 #2      N1    15    3    9    0     116.917     -2.762      0.013     -0.047      0.500
 N1   C1 #2      S1     9    3   15    0     116.917     -2.762      0.015     -0.032      0.300
 S1   C1 #2      S2    15    3   18    0     122.185      4.151      0.013      0.070      0.500
 S2   C1 #2      S1    18    3   15    0     122.185      4.151      0.016      0.085      0.500
 N1   C1 #2      S2     9    3   18    0     120.898      6.200      0.015      0.071      0.300
 S2   C1 #2      N1    18    3    9    0     120.898      6.200      0.016      0.126      0.500
 C1   N1 #3      N2     3    9   40    0     108.414     -1.026      0.015     -0.012      0.300
 N2   N1 #3      C1    40    9    3    0     108.414     -1.026      0.023     -0.018      0.300
 N1   N2 #4      C2     9   40    3    0     118.432     -1.390      0.023     -0.024      0.300
 C2   N2 #4      N1     3   40    9    0     118.432     -1.390      0.010     -0.011      0.300
 N1   N2 #4      C3     9   40    1    0     117.338      4.140      0.023      0.071      0.300
 C3   N2 #4      N1     1   40    9    0     117.338      4.140      0.004      0.012      0.300
 C2   N2 #4      C3     3   40    1    0     122.629      4.310      0.010      0.033      0.300
 C3   N2 #4      C2     1   40    3    0     122.629      4.310      0.004      0.013      0.300
 S1   C2 #5      N2    15    3   40    0     107.996     -9.392      0.013     -0.150      0.500
 N2   C2 #5      S1    40    3   15    0     107.996     -9.392      0.010     -0.073      0.300
 S1   C2 #5      N4    15    3    9    0     126.276      6.597      0.013      0.105      0.500
 N4   C2 #5      S1     9    3   15    0     126.276      6.597      0.003      0.015      0.300
 N2   C2 #5      N4    40    3    9    0     125.717     -2.361      0.010     -0.016      0.260
 N4   C2 #5      N2     9    3   40    0     125.717     -2.361      0.003     -0.012      0.680
 C1   S2 #6      O1     3   18   32    0     107.393      3.940      0.016      0.048      0.300
 O1   S2 #6      C1    32   18    3    0     107.393      3.940     -0.003     -0.009      0.300
 C1   S2 #6      N3     3   18   43    0     108.960      7.213      0.016      0.088      0.300
 N3   S2 #6      C1    43   18    3    0     108.960      7.213     -0.016     -0.088      0.300
 C1   S2 #6      O2     3   18   32    0     107.420      3.967      0.016      0.048      0.300
 O2   S2 #6      C1    32   18    3    0     107.420      3.967     -0.003     -0.010      0.300
 O1   S2 #6      N3    32   18   43    0     105.241     -3.307     -0.003      0.009      0.384
 N3   S2 #6      O1    43   18   32    0     105.241     -3.307     -0.016      0.038      0.281
 O1   S2 #6      O2    32   18   32    0     122.148      1.224     -0.003     -0.004      0.404
 O2   S2 #6      O1    32   18   32    0     122.148      1.224     -0.003     -0.004      0.404
 N3   S2 #6      O2    43   18   32    0     105.168     -3.380     -0.016      0.039      0.281
 O2   S2 #6      N3    32   18   43    0     105.168     -3.380     -0.003      0.011      0.384
 S2   N3 #8      H1    18   43   28    0     109.278     -7.603     -0.016      0.108      0.350
 H1   N3 #8      S2    28   43   18    0     109.278     -7.603     -0.007      0.006      0.050
 S2   N3 #8      H2    18   43   28    0     109.273     -7.608     -0.016      0.108      0.350
 H2   N3 #8      S2    28   43   18    0     109.273     -7.608     -0.006      0.006      0.050
 H1   N3 #8      H2    28   43   28    0     112.554     -0.042     -0.007      0.000      0.150
 H2   N3 #8      H1    28   43   28    0     112.554     -0.042     -0.006      0.000      0.150
 N2   C3 #10     H6    40    1    5    0     110.966      1.096      0.004      0.004      0.335
 H6   C3 #10     N2     5    1   40    0     110.966      1.096      0.002      0.000      0.023
 N2   C3 #10     H7    40    1    5    0     110.939      1.069      0.004      0.004      0.335
 H7   C3 #10     N2     5    1   40    0     110.939      1.069      0.002      0.000      0.023
 N2   C3 #10     H8    40    1    5    0     110.270      0.400      0.004      0.001      0.335
 H8   C3 #10     N2     5    1   40    0     110.270      0.400      0.002      0.000      0.023
 H6   C3 #10     H7     5    1    5    0     107.493     -1.343      0.002     -0.001      0.115
 H7   C3 #10     H6     5    1    5    0     107.493     -1.343      0.002     -0.001      0.115
 H6   C3 #10     H8     5    1    5    0     108.731     -0.105      0.002      0.000      0.115
 H8   C3 #10     H6     5    1    5    0     108.731     -0.105      0.002      0.000      0.115
 H7   C3 #10     H8     5    1    5    0     108.346     -0.490      0.002      0.000      0.115
 H8   C3 #10     H7     5    1    5    0     108.346     -0.490      0.002      0.000      0.115
 C2   N4 #11     C4     3    9    3    1     118.405      6.917      0.003      0.016      0.300
 C4   N4 #11     C2     3    9    3    1     118.405      6.917      0.005      0.025      0.300
 N4   C4 #12     O3     9    3    7    2     123.982     -3.102      0.005     -0.011      0.300
 O3   C4 #12     N4     7    3    9    2     123.982     -3.102      0.004     -0.009      0.300
 N4   C4 #12     C5     9    3    1    2     113.940     -1.192      0.005     -0.004      0.300
 C5   C4 #12     N4     1    3    9    2     113.940     -1.192      0.013     -0.012      0.300
 O3   C4 #12     C5     7    3    1    0     121.973     -2.437      0.004     -0.020      0.856
 C5   C4 #12     O3     1    3    7    0     121.973     -2.437      0.013     -0.012      0.154
 C4   C5 #14     H3     3    1    5    0     109.541      1.156      0.013      0.006      0.157
 H3   C5 #14     C4     5    1    3    0     109.541      1.156      0.000      0.000      0.115
 C4   C5 #14     H4     3    1    5    0     109.986      1.601      0.013      0.008      0.157
 H4   C5 #14     C4     5    1    3    0     109.986      1.601      0.000      0.000      0.115
 C4   C5 #14     H5     3    1    5    0     109.612      1.227      0.013      0.006      0.157
 H5   C5 #14     C4     5    1    3    0     109.612      1.227      0.001      0.000      0.115
 H3   C5 #14     H4     5    1    5    0     109.920      1.084      0.000      0.000      0.115
 H4   C5 #14     H3     5    1    5    0     109.920      1.084      0.000      0.000      0.115
 H3   C5 #14     H5     5    1    5    0     109.277      0.441      0.000      0.000      0.115
 H5   C5 #14     H3     5    1    5    0     109.277      0.441      0.001      0.000      0.115
 H4   C5 #14     H5     5    1    5    0     108.487     -0.349      0.000      0.000      0.115
 H5   C5 #14     H4     5    1    5    0     108.487     -0.349      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4576


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   S2 #6         15  3  9 18         0.062       0.000      0.130
 S1   C1   S2   N1 #3         15  3 18  9        -0.066       0.000      0.130
 N1   C1   S2   S1 #1          9  3 18 15         0.065       0.000      0.130
 N1   N2   C2   C3 #10         9 40  3  1        12.440      -0.017     -0.005
 N1   N2   C3   C2 #5          9 40  1  3       -12.313      -0.017     -0.005
 C2   N2   C3   N1 #3          3 40  1  9        12.999      -0.019     -0.005
 S1   C2   N2   N4 #11        15  3 40  9         0.910       0.002      0.130
 S1   C2   N4   N2 #4         15  3  9 40        -1.074       0.003      0.130
 N2   C2   N4   S1 #1         40  3  9 15         1.066       0.003      0.130
 S2   N3   H1   H2 #16        18 43 28 28       -51.872       0.000      0.000
 S2   N3   H2   H1 #15        18 43 28 28        51.870       0.000      0.000
 H1   N3   H2   S2 #6         28 43 28 18       -53.516       0.000      0.000
 N4   C4   O3   C5 #14         9  3  7  1         3.369       0.032      0.130
 N4   C4   C5   O3 #13         9  3  1  7        -3.056       0.027      0.130
 O3   C4   C5   N4 #11         7  3  1  9         3.293       0.031      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0467


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      N2       15   3   9  40     0       0.685     0.002   0.000  16.000   0.000
 S1   C1 #2      S2 #6      O1       15   3  18  32     0     -64.394     0.000   0.000   0.000   0.000
 S1   C1 #2      S2 #6      N3       15   3  18  43     0    -177.903     0.000   0.000   0.000   0.000
 S1   C1 #2      S2 #6      O2       15   3  18  32     0      68.660     0.000   0.000   0.000   0.000
 S1   C2 #5      N2 #4      N1       15   3  40   9     0       5.796     0.040   0.000   3.900   0.000
 S1   C2 #5      N2 #4      C3       15   3  40   1     0     170.976     0.096   0.000   3.900   0.000
 S1   C2 #5      N4 #11     C4       15   3   9   3     0      -3.947     0.076   0.000  16.000   0.000
 C1   S1 #1      C2 #5      N2        3  15   3  40     0      -4.078     0.007   0.000   1.423   0.000
 C1   S1 #1      C2 #5      N4        3  15   3   9     0     177.051     0.004   0.000   1.423   0.000
 C1   N1 #3      N2 #4      C2        3   9  40   3     0      -4.324     0.020   0.000   3.600   0.000
 C1   N1 #3      N2 #4      C3        3   9  40   1     0    -170.290     0.102   0.000   3.600   0.000
 C1   S2 #6      N3 #8      H1        3  18  43  28     0     122.048     0.349   0.000   0.000   0.350
 C1   S2 #6      N3 #8      H2        3  18  43  28     0    -114.395     0.343   0.000   0.000   0.350
 N1   C1 #2      S1 #1      C2        9   3  15   3     0       2.081     0.002   0.000   1.423   0.000
 N1   C1 #2      S2 #6      O1        9   3  18  32     0     115.683     0.000   0.000   0.000   0.000
 N1   C1 #2      S2 #6      N3        9   3  18  43     0       2.174     0.000   0.000   0.000   0.000
 N1   C1 #2      S2 #6      O2        9   3  18  32     0    -111.263     0.000   0.000   0.000   0.000
 N1   N2 #4      C2 #5      N4        9  40   3   9     0    -175.325     0.026   0.000   3.900   0.000
 N1   N2 #4      C3 #10     H6        9  40   1   5     0    -148.010     0.138   0.000   0.000   0.250
 N1   N2 #4      C3 #10     H7        9  40   1   5     0     -28.585     0.134   0.000   0.000   0.250
 N1   N2 #4      C3 #10     H8        9  40   1   5     0      91.453     0.134   0.000   0.000   0.250
 N2   N1 #3      C1 #2      S2       40   9   3  18     0    -179.388     0.002   0.000  16.000   0.000
 N2   C2 #5      N4 #11     C4       40   3   9   3     0     177.375     0.034   0.000  16.000   0.000
 C2   S1 #1      C1 #2      S2        3  15   3  18     0    -177.845     0.002   0.000   1.423   0.000
 C2   N2 #4      C3 #10     H6        3  40   1   5     0      46.658     0.029   0.000   0.000   0.250
 C2   N2 #4      C3 #10     H7        3  40   1   5     0     166.083     0.032   0.000   0.000   0.250
 C2   N2 #4      C3 #10     H8        3  40   1   5     0     -73.879     0.032   0.000   0.000   0.250
 C2   N4 #11     C4 #12     O3        3   9   3   7     1     -71.181     1.613   0.000   1.800   0.000
 C2   N4 #11     C4 #12     C5        3   9   3   1     1     112.505     1.536   0.000   1.800   0.000
 O1   S2 #6      N3 #8      H1       32  18  43  28     0       7.138     0.531   0.528   0.342   0.000
 O1   S2 #6      N3 #8      H2       32  18  43  28     0     130.695     0.288   0.528   0.342   0.000
 O2   S2 #6      N3 #8      H1       32  18  43  28     0    -123.048     0.360   0.528   0.342   0.000
 O2   S2 #6      N3 #8      H2       32  18  43  28     0       0.509     0.528   0.528   0.342   0.000
 C3   N2 #4      C2 #5      N4        1  40   3   9     0     -10.145     0.121   0.000   3.900   0.000
 N4   C4 #12     C5 #14     H3        9   3   1   5     2      69.949     0.464   0.000   0.500   0.350
 N4   C4 #12     C5 #14     H4        9   3   1   5     2     -50.966     0.321   0.000   0.500   0.350
 N4   C4 #12     C5 #14     H5        9   3   1   5     2    -170.160     0.037   0.000   0.500   0.350
 O3   C4 #12     C5 #14     H3        7   3   1   5     0    -106.448    -0.787   0.659  -1.407   0.308
 O3   C4 #12     C5 #14     H4        7   3   1   5     0     132.637    -0.380   0.659  -1.407   0.308
 O3   C4 #12     C5 #14     H5        7   3   1   5     0      13.443     0.845   0.659  -1.407   0.308

   TOTAL TORSION STRAIN ENERGY =     7.0829


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.075     7.022    21.813   -14.791   -31.755     6.658

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #6      N2 #4       3.877   -0.137    0.173   -0.310  -33.841  3.945  0.138 
 S2 #6      C2 #5       4.200   -0.123    0.070   -0.193   53.151  3.990  0.135 
 O1 #7      S1 #1       3.501    0.131    0.777   -0.645   12.858  4.075  0.120 
 O1 #7      N1 #3       3.576   -0.070    0.116   -0.186   21.964  3.709  0.073 
 N3 #8      S1 #1       4.497   -0.109    0.048   -0.157   15.107  4.162  0.130 
 N3 #8      N1 #3       3.036    0.524    1.186   -0.662   38.837  3.841  0.072 
 N3 #8      N2 #4       4.409   -0.049    0.014   -0.063   27.469  3.890  0.072 
 O2 #9      S1 #1       3.541    0.080    0.679   -0.599   12.713  4.075  0.120 
 O2 #9      N1 #3       3.546   -0.067    0.130   -0.197   22.150  3.709  0.073 
 C3 #10     S1 #1       3.957   -0.110    0.256   -0.367   -6.470  4.180  0.128 
 C3 #10     C1 #2       3.515    0.004    0.299   -0.295   15.833  3.961  0.068 
 N4 #11     C1 #2       3.731   -0.064    0.118   -0.182  -26.734  3.892  0.069 
 N4 #11     N1 #3       3.588   -0.062    0.143   -0.206   22.261  3.789  0.072 
 N4 #11     C3 #10      2.929    0.946    1.785   -0.838  -20.398  3.867  0.069 
 C4 #12     S1 #1       2.995    3.705    5.999   -2.294  -16.606  4.198  0.129 
 C4 #12     C1 #2       4.453   -0.049    0.016   -0.065   32.603  3.984  0.068 
 C4 #12     N2 #4       3.601   -0.036    0.214   -0.250  -18.524  3.938  0.070 
 C4 #12     C3 #10      4.289   -0.056    0.024   -0.080   20.338  3.961  0.068 
 O3 #13     S1 #1       3.250    0.607    1.531   -0.924   16.174  4.040  0.113 
 O3 #13     N2 #4       4.254   -0.046    0.012   -0.058   16.583  3.717  0.070 
 O3 #13     C2 #5       2.950    0.572    1.223   -0.650  -30.328  3.776  0.066 
 C5 #14     S1 #1       3.920   -0.102    0.288   -0.390   -1.439  4.180  0.128 
 C5 #14     C2 #5       3.334    0.140    0.555   -0.416    2.878  3.961  0.068 
 H1 #15     C1 #2       3.503   -0.029    0.015   -0.044   18.076  3.299  0.033 
 H1 #15     O1 #7       2.454   -0.019    0.023   -0.042  -27.153  2.494  0.019 
 H2 #16     C1 #2       3.448   -0.031    0.018   -0.049   18.358  3.299  0.033 
 H2 #16     O2 #9       2.448   -0.019    0.024   -0.042  -27.219  2.494  0.019 
 H3 #17     C2 #5       3.894   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H3 #17     N4 #11      2.762    0.221    0.505   -0.284    0.000  3.489  0.031 
 H3 #17     O3 #13      3.016   -0.021    0.104   -0.125    0.000  3.280  0.036 
 H4 #18     S1 #1       3.697   -0.037    0.096   -0.132    0.000  3.929  0.044 
 H4 #18     C2 #5       3.246   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H4 #18     N4 #11      2.632    0.450    0.837   -0.387    0.000  3.489  0.031 
 H4 #18     O3 #13      3.158   -0.034    0.058   -0.093    0.000  3.280  0.036 
 H5 #19     S1 #1       4.390   -0.032    0.010   -0.043    0.000  3.929  0.044 
 H5 #19     N4 #11      3.325   -0.028    0.057   -0.085    0.000  3.489  0.031 
 H5 #19     O3 #13      2.533    0.377    0.763   -0.387    0.000  3.280  0.036 
 H6 #20     S1 #1       4.389   -0.033    0.011   -0.043    0.000  3.929  0.044 
 H6 #20     N1 #3       3.282   -0.026    0.067   -0.093    0.000  3.489  0.031 
 H6 #20     C2 #5       2.730    0.417    0.767   -0.349    0.000  3.633  0.027 
 H6 #20     N4 #11      2.748    0.239    0.532   -0.293    0.000  3.489  0.031 
 H7 #21     C1 #2       3.813   -0.025    0.015   -0.040    0.000  3.633  0.027 
 H7 #21     N1 #3       2.541    0.700    1.184   -0.484    0.000  3.489  0.031 
 H7 #21     C2 #5       3.375   -0.019    0.069   -0.089    0.000  3.633  0.027 
 H8 #22     S1 #1       4.343   -0.034    0.012   -0.046    0.000  3.929  0.044 
 H8 #22     N1 #3       2.943    0.060    0.248   -0.188    0.000  3.489  0.031 
 H8 #22     C2 #5       2.892    0.178    0.419   -0.241    0.000  3.633  0.027 
 H8 #22     N4 #11      3.180   -0.015    0.099   -0.114    0.000  3.489  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SOMKIO

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           4
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    BR1 #2       13    BR2 #3       13    N1 #4        10
 N2 #5        42    O1 #6         7    O2 #7         7    C1 #8         1
 C2 #9         1    C3 #10       20    C4 #11       20    C5 #12        3
 C6 #13        4    C7 #14        1    C8 #15        1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    BR1 #2      BR     BR2 #3      BR     N1 #4       NC=O
 N2 #5       NSP    O1 #6       O=S    O2 #7       O=CN   C1 #8       CR  
 C2 #9       CR     C3 #10      CR4R   C4 #11      CR4R   C5 #12      C=ON
 C6 #13      CSP    C7 #14      CR     C8 #15      CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.135    BR1 #2    -0.219    BR2 #3    -0.219    N1 #4     -0.585
 N2 #5     -0.557    O1 #6     -0.500    O2 #7     -0.570    C1 #8      0.194
 C2 #9      0.500    C3 #10     0.397    C4 #11     0.491    C5 #12     0.577
 C6 #13     0.357    C7 #14     0.000    C8 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    BR1 #2     0.000    BR2 #3     0.000    N1 #4      0.000
 N2 #5      0.000    O1 #6      0.000    O2 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     25.04375
 
 Bond Stretching          3.10767
 Angle Bending            5.96378
 Out-of-Plane Bending    -3.07499
 Stretch-Bend            -0.64317
 Bond Torsion
     Rotatable Bonds      0.07454
     Ring Bonds           9.14345
     Total Torsion        9.21799
 Nonbonded
     vdW Repulsion       42.56216
     vdW Attraction     -30.37809
     Net vdW             12.18407
 Electrostatic           -1.71160
 
     RMS gradient =  5.66E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #6         17    7     0      1.499    1.500   -0.001     0.000     8.770
 S1 #1      C1 #8         17    1     0      1.879    1.813    0.066     0.776     2.841
 S1 #1      C3 #10        17   20     0      1.900    1.865    0.035     0.196     2.397
 BR1 #2     C4 #11        13   20     0      1.932    1.920    0.012     0.028     2.767
 BR2 #3     C4 #11        13   20     0      1.942    1.920    0.022     0.090     2.767
 N1 #4      C2 #9         10    1     0      1.457    1.436    0.021     0.144     4.664
 N1 #4      C3 #10        10   20     0      1.475    1.456    0.019     0.107     4.240
 N1 #4      C5 #12        10    3     0      1.367    1.369   -0.002     0.002     5.829
 N2 #5      C6 #13        42    4     0      1.161    1.160    0.001     0.001    16.582
 O2 #7      C5 #12         7    3     0      1.208    1.222   -0.014     0.183    12.950
 C1 #8      C2 #9          1    1     0      1.551    1.508    0.043     0.517     4.258
 C1 #8      C7 #14         1    1     0      1.542    1.508    0.034     0.338     4.258
 C1 #8      C8 #15         1    1     0      1.538    1.508    0.030     0.264     4.258
 C2 #9      C6 #13         1    4     0      1.479    1.459    0.020     0.130     4.707
 C2 #9      H1 #16         1    5     0      1.097    1.093    0.004     0.007     4.766
 C3 #10     C4 #11        20   20     0      1.549    1.526    0.023     0.138     3.663
 C3 #10     H2 #17        20    5     0      1.096    1.093    0.003     0.003     4.852
 C4 #11     C5 #12        20    3     0      1.557    1.530    0.027     0.168     3.298
 C7 #14     H3 #18         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #14     H4 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #14     H5 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #15     H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H7 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #15     H8 #23         1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     3.1077


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17    1    0     107.409    107.104      0.305      0.003      1.408
 O1   S1 #1      C3     7   17   20    0     103.955    104.737     -0.782      0.019      1.442
 C1   S1 #1      C3     1   17   20    0      92.319     91.368      0.951      0.029      1.453
 C2   N1 #4      C3     1   10   20    0     116.943    119.679     -2.736      0.161      0.960
 C2   N1 #4      C5     1   10    3    0     122.089    119.600      2.489      0.110      0.821
 C3   N1 #4      C5    20   10    3    4      93.686     93.349      0.337      0.003      1.371
 S1   C1 #8      C2    17    1    1    0     107.047    108.578     -1.531      0.057      1.089
 S1   C1 #8      C7    17    1    1    0     107.001    108.578     -1.577      0.060      1.089
 S1   C1 #8      C8    17    1    1    0     109.155    108.578      0.577      0.008      1.089
 C2   C1 #8      C7     1    1    1    0     111.362    109.608      1.754      0.057      0.851
 C2   C1 #8      C8     1    1    1    0     114.725    109.608      5.117      0.471      0.851
 C7   C1 #8      C8     1    1    1    0     107.285    109.608     -2.323      0.102      0.851
 N1   C2 #9      C1    10    1    1    0     107.821    109.960     -2.139      0.107      1.050
 N1   C2 #9      C6    10    1    4    0     109.233    110.488     -1.255      0.039      1.117
 N1   C2 #9      H1    10    1    5    0     108.357    107.646      0.711      0.008      0.740
 C1   C2 #9      C6     1    1    4    0     113.794    110.265      3.529      0.268      1.006
 C1   C2 #9      H1     1    1    5    0     109.704    110.549     -0.845      0.010      0.636
 C6   C2 #9      H1     4    1    5    0     107.812    111.417     -3.605      0.180      0.615
 S1   C3 #10     N1    17   20   10    0     106.195    110.564     -4.369      0.486      1.127
 S1   C3 #10     C4    17   20   20    0     121.755    116.108      5.647      0.624      0.930
 S1   C3 #10     H2    17   20    5    0     111.097    113.000     -1.903      0.045      0.561
 N1   C3 #10     C4    10   20   20    4      88.126     87.497      0.629      0.013      1.468
 N1   C3 #10     H2    10   20    5    0     111.649    112.010     -0.361      0.002      0.663
 C4   C3 #10     H2    20   20    5    0     114.939    113.940      0.999      0.012      0.564
 BR1  C4 #11     BR2   13   20   13    0     111.292    113.361     -2.069      0.103      1.077
 BR1  C4 #11     C3    13   20   20    0     118.533    115.037      3.496      0.245      0.938
 BR1  C4 #11     C5    13   20    3    0     112.612    110.951      1.661      0.060      1.008
 BR2  C4 #11     C3    13   20   20    0     116.444    115.037      1.407      0.040      0.938
 BR2  C4 #11     C5    13   20    3    0     111.143    110.951      0.192      0.001      1.008
 C3   C4 #11     C5    20   20    3    4      83.778     88.961     -5.183      0.930      1.524
 N1   C5 #12     O2    10    3    7    0     129.272    127.152      2.120      0.088      0.907
 N1   C5 #12     C4    10    3   20    4      91.805     92.724     -0.919      0.025      1.338
 O2   C5 #12     C4     7    3   20    0     138.670    129.492      9.178      1.232      0.713
 N2   C6 #13     C2    42    4    1    0     178.746    180.000     -1.254      0.016      0.463
 C1   C7 #14     H3     1    1    5    0     113.008    110.549      2.459      0.083      0.636
 C1   C7 #14     H4     1    1    5    0     111.205    110.549      0.656      0.006      0.636
 C1   C7 #14     H5     1    1    5    0     110.722    110.549      0.173      0.000      0.636
 H3   C7 #14     H4     5    1    5    0     106.520    108.836     -2.316      0.062      0.516
 H3   C7 #14     H5     5    1    5    0     107.591    108.836     -1.245      0.018      0.516
 H4   C7 #14     H5     5    1    5    0     107.527    108.836     -1.309      0.020      0.516
 C1   C8 #15     H6     1    1    5    0     112.661    110.549      2.112      0.061      0.636
 C1   C8 #15     H7     1    1    5    0     110.821    110.549      0.272      0.001      0.636
 C1   C8 #15     H8     1    1    5    0     111.199    110.549      0.650      0.006      0.636
 H6   C8 #15     H7     5    1    5    0     107.892    108.836     -0.944      0.010      0.516
 H6   C8 #15     H8     5    1    5    0     106.431    108.836     -2.405      0.067      0.516
 H7   C8 #15     H8     5    1    5    0     107.587    108.836     -1.249      0.018      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.9638


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      C1     7   17    1    0     107.409      0.305     -0.001      0.000      0.300
 C1   S1 #1      O1     1   17    7    0     107.409      0.305      0.066      0.015      0.300
 O1   S1 #1      C3     7   17   20    0     103.955     -0.782     -0.001      0.000      0.300
 C3   S1 #1      O1    20   17    7    0     103.955     -0.782      0.035     -0.021      0.300
 C1   S1 #1      C3     1   17   20    0      92.319      0.951      0.066      0.047      0.300
 C3   S1 #1      C1    20   17    1    0      92.319      0.951      0.035      0.025      0.300
 C2   N1 #4      C3     1   10   20    0     116.943     -2.736      0.021     -0.044      0.300
 C3   N1 #4      C2    20   10    1    0     116.943     -2.736      0.019     -0.039      0.300
 C2   N1 #4      C5     1   10    3    0     122.089      2.489      0.021     -0.003     -0.021
 C5   N1 #4      C2     3   10    1    0     122.089      2.489     -0.002     -0.005      0.340
 C3   N1 #4      C5    20   10    3    4      93.686      0.337      0.019      0.005      0.300
 C5   N1 #4      C3     3   10   20    4      93.686      0.337     -0.002     -0.001      0.300
 S1   C1 #8      C2    17    1    1    0     107.047     -1.531      0.066     -0.126      0.500
 C2   C1 #8      S1     1    1   17    0     107.047     -1.531      0.043     -0.049      0.300
 S1   C1 #8      C7    17    1    1    0     107.001     -1.577      0.066     -0.130      0.500
 C7   C1 #8      S1     1    1   17    0     107.001     -1.577      0.034     -0.041      0.300
 S1   C1 #8      C8    17    1    1    0     109.155      0.577      0.066      0.048      0.500
 C8   C1 #8      S1     1    1   17    0     109.155      0.577      0.030      0.013      0.300
 C2   C1 #8      C7     1    1    1    0     111.362      1.754      0.043      0.039      0.206
 C7   C1 #8      C2     1    1    1    0     111.362      1.754      0.034      0.031      0.206
 C2   C1 #8      C8     1    1    1    0     114.725      5.117      0.043      0.113      0.206
 C8   C1 #8      C2     1    1    1    0     114.725      5.117      0.030      0.080      0.206
 C7   C1 #8      C8     1    1    1    0     107.285     -2.323      0.034     -0.041      0.206
 C8   C1 #8      C7     1    1    1    0     107.285     -2.323      0.030     -0.036      0.206
 N1   C2 #9      C1    10    1    1    0     107.821     -2.139      0.021     -0.038      0.338
 C1   C2 #9      N1     1    1   10    0     107.821     -2.139      0.043     -0.043      0.187
 N1   C2 #9      C6    10    1    4    0     109.233     -1.255      0.021     -0.020      0.300
 C6   C2 #9      N1     4    1   10    0     109.233     -1.255      0.020     -0.019      0.300
 N1   C2 #9      H1    10    1    5    0     108.357      0.711      0.021      0.010      0.261
 H1   C2 #9      N1     5    1   10    0     108.357      0.711      0.004      0.000      0.043
 C1   C2 #9      C6     1    1    4    0     113.794      3.529      0.043      0.114      0.300
 C6   C2 #9      C1     4    1    1    0     113.794      3.529      0.020      0.053      0.300
 C1   C2 #9      H1     1    1    5    0     109.704     -0.845      0.043     -0.021      0.227
 H1   C2 #9      C1     5    1    1    0     109.704     -0.845      0.004     -0.001      0.070
 C6   C2 #9      H1     4    1    5    0     107.812     -3.605      0.020     -0.054      0.300
 H1   C2 #9      C6     5    1    4    0     107.812     -3.605      0.004     -0.004      0.100
 S1   C3 #10     N1    17   20   10    0     106.195     -4.369      0.035     -0.191      0.500
 N1   C3 #10     S1    10   20   17    0     106.195     -4.369      0.019     -0.063      0.300
 S1   C3 #10     C4    17   20   20    0     121.755      5.647      0.035      0.247      0.500
 C4   C3 #10     S1    20   20   17    0     121.755      5.647      0.023      0.100      0.300
 S1   C3 #10     H2    17   20    5    0     111.097     -1.903      0.035     -0.058      0.350
 H2   C3 #10     S1     5   20   17    0     111.097     -1.903      0.003     -0.001      0.050
 N1   C3 #10     C4    10   20   20    4      88.126      0.629      0.019      0.009      0.300
 C4   C3 #10     N1    20   20   10    4      88.126      0.629      0.023      0.011      0.300
 N1   C3 #10     H2    10   20    5    0     111.649     -0.361      0.019     -0.005      0.300
 H2   C3 #10     N1     5   20   10    0     111.649     -0.361      0.003      0.000      0.100
 C4   C3 #10     H2    20   20    5    0     114.939      0.999      0.023      0.005      0.079
 H2   C3 #10     C4     5   20   20    0     114.939      0.999      0.003      0.001      0.101
 BR1  C4 #11     BR2   13   20   13    0     111.292     -2.069      0.012     -0.031      0.500
 BR2  C4 #11     BR1   13   20   13    0     111.292     -2.069      0.022     -0.056      0.500
 BR1  C4 #11     C3    13   20   20    0     118.533      3.496      0.012      0.052      0.500
 C3   C4 #11     BR1   20   20   13    0     118.533      3.496      0.023      0.062      0.300
 BR1  C4 #11     C5    13   20    3    0     112.612      1.661      0.012      0.025      0.500
 C5   C4 #11     BR1    3   20   13    0     112.612      1.661      0.027      0.034      0.300
 BR2  C4 #11     C3    13   20   20    0     116.444      1.407      0.022      0.038      0.500
 C3   C4 #11     BR2   20   20   13    0     116.444      1.407      0.023      0.025      0.300
 BR2  C4 #11     C5    13   20    3    0     111.143      0.192      0.022      0.005      0.500
 C5   C4 #11     BR2    3   20   13    0     111.143      0.192      0.027      0.004      0.300
 C3   C4 #11     C5    20   20    3    4      83.778     -5.183      0.023     -0.133      0.437
 C5   C4 #11     C3     3   20   20    4      83.778     -5.183      0.027     -0.216      0.607
 N1   C5 #12     O2    10    3    7    0     129.272      2.120     -0.002     -0.004      0.353
 O2   C5 #12     N1     7    3   10    0     129.272      2.120     -0.014     -0.057      0.771
 N1   C5 #12     C4    10    3   20    4      91.805     -0.919     -0.002      0.002      0.300
 C4   C5 #12     N1    20    3   10    4      91.805     -0.919      0.027     -0.019      0.300
 O2   C5 #12     C4     7    3   20    0     138.670      9.178     -0.014     -0.275      0.865
 C4   C5 #12     O2    20    3    7    0     138.670      9.178      0.027     -0.114     -0.181
 C1   C7 #14     H3     1    1    5    0     113.008      2.459      0.034      0.048      0.227
 H3   C7 #14     C1     5    1    1    0     113.008      2.459     -0.001      0.000      0.070
 C1   C7 #14     H4     1    1    5    0     111.205      0.656      0.034      0.013      0.227
 H4   C7 #14     C1     5    1    1    0     111.205      0.656      0.004      0.000      0.070
 C1   C7 #14     H5     1    1    5    0     110.722      0.173      0.034      0.003      0.227
 H5   C7 #14     C1     5    1    1    0     110.722      0.173      0.003      0.000      0.070
 H3   C7 #14     H4     5    1    5    0     106.520     -2.316     -0.001      0.001      0.115
 H4   C7 #14     H3     5    1    5    0     106.520     -2.316      0.004     -0.003      0.115
 H3   C7 #14     H5     5    1    5    0     107.591     -1.245     -0.001      0.000      0.115
 H5   C7 #14     H3     5    1    5    0     107.591     -1.245      0.003     -0.001      0.115
 H4   C7 #14     H5     5    1    5    0     107.527     -1.309      0.004     -0.001      0.115
 H5   C7 #14     H4     5    1    5    0     107.527     -1.309      0.003     -0.001      0.115
 C1   C8 #15     H6     1    1    5    0     112.661      2.112      0.030      0.036      0.227
 H6   C8 #15     C1     5    1    1    0     112.661      2.112      0.002      0.001      0.070
 C1   C8 #15     H7     1    1    5    0     110.821      0.272      0.030      0.005      0.227
 H7   C8 #15     C1     5    1    1    0     110.821      0.272      0.003      0.000      0.070
 C1   C8 #15     H8     1    1    5    0     111.199      0.650      0.030      0.011      0.227
 H8   C8 #15     C1     5    1    1    0     111.199      0.650      0.004      0.000      0.070
 H6   C8 #15     H7     5    1    5    0     107.892     -0.944      0.002     -0.001      0.115
 H7   C8 #15     H6     5    1    5    0     107.892     -0.944      0.003     -0.001      0.115
 H6   C8 #15     H8     5    1    5    0     106.431     -2.405      0.002     -0.001      0.115
 H8   C8 #15     H6     5    1    5    0     106.431     -2.405      0.004     -0.003      0.115
 H7   C8 #15     H8     5    1    5    0     107.587     -1.249      0.003     -0.001      0.115
 H8   C8 #15     H7     5    1    5    0     107.587     -1.249      0.004     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6432


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S1   C1   C3 #10         7 17  1 20        74.425       0.000      0.000
 O1   S1   C3   C1 #8          7 17 20  1       -71.283       0.000      0.000
 C1   S1   C3   O1 #6          1 17 20  7        66.913       0.000      0.000
 C2   N1   C3   C5 #12         1 10 20  3        50.812      -1.132     -0.020
 C2   N1   C5   C3 #10         1 10  3 20       -54.642      -1.309     -0.020
 C3   N1   C5   C2 #9         20 10  3  1        43.819      -0.842     -0.020
 N1   C5   O2   C4 #11        10  3  7 20        -4.972       0.070      0.129
 N1   C5   C4   O2 #7         10  3 20  7         3.849       0.042      0.129
 O2   C5   C4   N1 #4          7  3 20 10        -5.831       0.096      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -3.0750


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #8      C2 #9      N1       17   1   1  10     5     -30.546     0.708   0.200  -0.800   1.500
 S1   C1 #8      C2 #9      C6       17   1   1   4     0      90.780     0.156   0.000   0.000   0.300
 S1   C1 #8      C2 #9      H1       17   1   1   5     0    -148.354     0.163   0.000   0.000   0.300
 S1   C1 #8      C7 #14     H3       17   1   1   5     0      57.806     0.001   0.000   0.000   0.300
 S1   C1 #8      C7 #14     H4       17   1   1   5     0     -61.937     0.001   0.000   0.000   0.300
 S1   C1 #8      C7 #14     H5       17   1   1   5     0     178.582     0.000   0.000   0.000   0.300
 S1   C1 #8      C8 #15     H6       17   1   1   5     0     -58.257     0.001   0.000   0.000   0.300
 S1   C1 #8      C8 #15     H7       17   1   1   5     0    -179.251     0.000   0.000   0.000   0.300
 S1   C1 #8      C8 #15     H8       17   1   1   5     0      61.130     0.000   0.000   0.000   0.300
 S1   C3 #10     N1 #4      C2       17  20  10   1     5     -19.186     0.000   0.000   0.000   0.000
 S1   C3 #10     N1 #4      C5       17  20  10   3     0     109.855     0.000   0.000   0.000   0.000
 S1   C3 #10     C4 #11     BR1      17  20  20  13     0      15.668     0.168   0.000   0.000   0.200
 S1   C3 #10     C4 #11     BR2      17  20  20  13     0     152.725     0.086   0.000   0.000   0.200
 S1   C3 #10     C4 #11     C5       17  20  20   3     0     -96.725     0.134   0.000   0.000   0.200
 BR1  C4 #11     C3 #10     N1       13  20  20  10     0     123.602     0.198   0.000   0.000   0.200
 BR1  C4 #11     C3 #10     H2       13  20  20   5     0    -123.327     0.198   0.000   0.000   0.200
 BR1  C4 #11     C5 #12     N1       13  20   3  10     0    -130.477    -0.278   0.000   0.000  -0.300
 BR1  C4 #11     C5 #12     O2       13  20   3   7     0      43.690     0.259   0.000   0.400   0.400
 BR2  C4 #11     C3 #10     N1       13  20  20  10     0     -99.341     0.147   0.000   0.000   0.200
 BR2  C4 #11     C3 #10     H2       13  20  20   5     0      13.730     0.175   0.000   0.000   0.200
 BR2  C4 #11     C5 #12     N1       13  20   3  10     0     103.873    -0.250   0.000   0.000  -0.300
 BR2  C4 #11     C5 #12     O2       13  20   3   7     0     -81.960     0.510   0.000   0.400   0.400
 N1   C2 #9      C1 #8      C7       10   1   1   1     0      86.089     0.119   0.000   0.000   0.300
 N1   C2 #9      C1 #8      C8       10   1   1   1     0    -151.814     0.136   0.000   0.000   0.300
 N1   C3 #10     S1 #1      O1       10  20  17   7     0     108.030     0.000   0.000   0.000   0.000
 N1   C3 #10     S1 #1      C1       10  20  17   1     5      -0.548     0.000   0.000   0.000   0.000
 N1   C3 #10     C4 #11     C5       10  20  20   3     4      11.209     0.000   0.000   0.000   0.000
 N1   C5 #12     C4 #11     C3       10   3  20  20     4     -12.111    -0.271   0.000   0.000  -0.300
 O1   S1 #1      C1 #8      C2        7  17   1   1     0     -87.746     0.154   0.000   0.000   0.350
 O1   S1 #1      C1 #8      C7        7  17   1   1     0     152.771     0.150   0.000   0.000   0.350
 O1   S1 #1      C1 #8      C8        7  17   1   1     0      36.978     0.112   0.000   0.000   0.350
 O1   S1 #1      C3 #10     C4        7  17  20  20     0    -153.939     0.000   0.000   0.000   0.000
 O1   S1 #1      C3 #10     H2        7  17  20   5     0     -13.558     0.000   0.000   0.000   0.000
 O2   C5 #12     N1 #4      C2        7   3  10   1     0     -37.154     1.963  -0.319   6.294  -0.147
 O2   C5 #12     N1 #4      C3        7   3  10  20     0    -162.345     0.552   0.000   6.000   0.000
 O2   C5 #12     C4 #11     C3        7   3  20  20     0     162.055     0.000   0.000   0.000   0.000
 C1   S1 #1      C3 #10     C4        1  17  20  20     0      97.483     0.000   0.000   0.000   0.000
 C1   S1 #1      C3 #10     H2        1  17  20   5     0    -122.137     0.000   0.000   0.000   0.000
 C1   C2 #9      N1 #4      C3        1   1  10  20     5      33.394     0.000   0.000   0.000   0.000
 C1   C2 #9      N1 #4      C5        1   1  10   3     0     -80.422     0.322  -1.027   0.694   0.948
 C2   N1 #4      C3 #10     C4        1  10  20  20     0    -141.790     0.000   0.000   0.000   0.000
 C2   N1 #4      C3 #10     H2        1  10  20   5     0     102.048     0.000   0.000   0.000   0.000
 C2   N1 #4      C5 #12     C4        1  10   3  20     0     137.872     2.700   0.000   6.000   0.000
 C2   C1 #8      S1 #1      C3        1   1  17  20     5      17.659     0.000   0.000   0.000   0.000
 C2   C1 #8      C7 #14     H3        1   1   1   5     0     -58.857     0.023   0.639  -0.630   0.264
 C2   C1 #8      C7 #14     H4        1   1   1   5     0    -178.600     0.000   0.639  -0.630   0.264
 C2   C1 #8      C7 #14     H5        1   1   1   5     0      61.919    -0.020   0.639  -0.630   0.264
 C2   C1 #8      C8 #15     H6        1   1   1   5     0      61.849    -0.019   0.639  -0.630   0.264
 C2   C1 #8      C8 #15     H7        1   1   1   5     0     -59.145     0.019   0.639  -0.630   0.264
 C2   C1 #8      C8 #15     H8        1   1   1   5     0    -178.764     0.000   0.639  -0.630   0.264
 C3   S1 #1      C1 #8      C7       20  17   1   1     0    -101.823     0.277   0.000   0.000   0.350
 C3   S1 #1      C1 #8      C8       20  17   1   1     0     142.384     0.243   0.000   0.000   0.350
 C3   N1 #4      C2 #9      C6       20  10   1   4     0     -90.731     0.156   0.000   0.000   0.300
 C3   N1 #4      C2 #9      H1       20  10   1   5     0     152.068     0.134   0.000   0.000   0.300
 C3   N1 #4      C5 #12     C4       20  10   3  20     4      12.681     0.289   0.000   6.000   0.000
 C4   C3 #10     N1 #4      C5       20  20  10   3     4     -12.748     0.000   0.000   0.000   0.000
 C5   N1 #4      C2 #9      C6        3  10   1   4     0     155.453     0.359   0.000   0.000   1.000
 C5   N1 #4      C2 #9      H1        3  10   1   5     0      38.251    -1.345  -2.099   1.363   0.021
 C5   N1 #4      C3 #10     H2        3  10  20   5     0    -128.910     0.000   0.000   0.000   0.000
 C5   C4 #11     C3 #10     H2        3  20  20   5     0     124.279     0.082   0.000   0.000   0.083
 C6   C2 #9      C1 #8      C7        4   1   1   1     0    -152.585     0.130   0.000   0.000   0.300
 C6   C2 #9      C1 #8      C8        4   1   1   1     0     -30.487     0.146   0.000   0.000   0.300
 C7   C1 #8      C2 #9      H1        1   1   1   5     0     -31.719     0.537   0.639  -0.630   0.264
 C7   C1 #8      C8 #15     H6        1   1   1   5     0    -173.868     0.001   0.639  -0.630   0.264
 C7   C1 #8      C8 #15     H7        1   1   1   5     0      65.138    -0.060   0.639  -0.630   0.264
 C7   C1 #8      C8 #15     H8        1   1   1   5     0     -54.481     0.093   0.639  -0.630   0.264
 C8   C1 #8      C2 #9      H1        1   1   1   5     0      90.378    -0.178   0.639  -0.630   0.264
 C8   C1 #8      C7 #14     H3        1   1   1   5     0     174.838     0.001   0.639  -0.630   0.264
 C8   C1 #8      C7 #14     H4        1   1   1   5     0      55.096     0.083   0.639  -0.630   0.264
 C8   C1 #8      C7 #14     H5        1   1   1   5     0     -64.385    -0.051   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     9.2180


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    10.547    12.184    42.562   -30.378    -1.712     0.075

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 BR1 #2     S1 #1       3.502    1.349    3.774   -2.426   -2.065  4.295  0.322 
 BR2 #3     S1 #1       4.720   -0.252    0.094   -0.347   -1.538  4.295  0.322 
 N1 #4      BR1 #2      3.701   -0.020    0.636   -0.656    8.507  4.139  0.158 
 N1 #4      BR2 #3      3.410    0.540    1.655   -1.116    9.224  4.139  0.158 
 N2 #5      S1 #1       4.397   -0.114    0.053   -0.167   -5.595  4.092  0.133 
 N2 #5      N1 #4       3.410    0.027    0.367   -0.340   23.460  3.890  0.072 
 O1 #6      BR1 #2      4.794   -0.073    0.013   -0.086    7.507  4.013  0.138 
 O1 #6      N1 #4       3.542   -0.063    0.129   -0.192   20.285  3.717  0.070 
 O1 #6      N2 #5       4.104   -0.054    0.019   -0.073   22.268  3.717  0.070 
 O2 #7      S1 #1       4.298   -0.097    0.041   -0.138   -5.855  3.959  0.118 
 O2 #7      BR1 #2      3.471    0.115    0.827   -0.712    8.830  4.013  0.138 
 O2 #7      BR2 #3      3.678   -0.076    0.412   -0.488    8.339  4.013  0.138 
 C1 #8      BR1 #2      4.385   -0.141    0.078   -0.220   -3.173  4.157  0.156 
 C1 #8      N2 #5       3.569   -0.033    0.222   -0.255   -7.420  3.914  0.070 
 C1 #8      O2 #7       3.718   -0.067    0.073   -0.140   -9.719  3.747  0.067 
 C2 #9      BR1 #2      4.662   -0.112    0.035   -0.147   -7.718  4.157  0.156 
 C2 #9      BR2 #3      4.865   -0.091    0.020   -0.111   -7.400  4.157  0.156 
 C2 #9      O1 #6       3.438   -0.038    0.196   -0.233  -17.856  3.747  0.067 
 C2 #9      O2 #7       3.000    0.389    0.953   -0.563  -23.276  3.747  0.067 
 C3 #10     N2 #5       4.132   -0.063    0.035   -0.098  -17.564  3.914  0.070 
 C3 #10     O2 #7       3.259    0.042    0.372   -0.330  -17.031  3.747  0.067 
 C4 #11     O1 #6       4.095   -0.053    0.021   -0.074  -14.753  3.747  0.067 
 C4 #11     C1 #8       3.701   -0.055    0.148   -0.203    6.309  3.938  0.068 
 C4 #11     C2 #9       3.405    0.057    0.407   -0.349   17.701  3.938  0.068 
 C5 #12     S1 #1       3.355    0.595    1.613   -1.018    5.676  4.130  0.132 
 C5 #12     C1 #8       3.165    0.412    0.994   -0.582    8.650  3.961  0.068 
 C6 #13     S1 #1       3.522    0.316    1.169   -0.853    3.349  4.206  0.134 
 C6 #13     O1 #6       3.580   -0.038    0.174   -0.212  -16.332  3.889  0.062 
 C6 #13     O2 #7       4.247   -0.050    0.020   -0.069  -15.732  3.889  0.062 
 C6 #13     C3 #10      3.248    0.384    0.946   -0.562   10.704  4.053  0.067 
 C6 #13     C4 #11      4.426   -0.054    0.021   -0.075   13.009  4.053  0.067 
 C6 #13     C5 #12      3.656   -0.013    0.259   -0.272   13.849  4.073  0.067 
 C7 #14     BR1 #2      4.109   -0.155    0.180   -0.336    0.000  4.157  0.156 
 C7 #14     N1 #4       3.204    0.272    0.786   -0.513    0.000  3.914  0.070 
 C7 #14     O1 #6       3.962   -0.060    0.032   -0.092    0.000  3.747  0.067 
 C7 #14     O2 #7       3.461   -0.043    0.180   -0.223    0.000  3.747  0.067 
 C7 #14     C3 #10      3.566   -0.025    0.234   -0.259    0.000  3.938  0.068 
 C7 #14     C4 #11      3.986   -0.067    0.058   -0.125    0.000  3.938  0.068 
 C7 #14     C5 #12      3.315    0.161    0.592   -0.431    0.000  3.961  0.068 
 C7 #14     C6 #13      3.832   -0.057    0.136   -0.193    0.000  4.053  0.067 
 C8 #15     N1 #4       3.777   -0.066    0.110   -0.176    0.000  3.914  0.070 
 C8 #15     N2 #5       3.560   -0.031    0.229   -0.259    0.000  3.914  0.070 
 C8 #15     O1 #6       2.976    0.446    1.039   -0.593    0.000  3.747  0.067 
 C8 #15     C3 #10      4.017   -0.067    0.052   -0.119    0.000  3.938  0.068 
 C8 #15     C6 #13      2.883    1.976    3.182   -1.206    0.000  4.053  0.067 
 H1 #16     S1 #1       3.683   -0.044    0.081   -0.125    0.000  3.841  0.047 
 H1 #16     N2 #5       3.146    0.005    0.139   -0.134    0.000  3.563  0.030 
 H1 #16     O2 #7       2.688    0.137    0.400   -0.263    0.000  3.280  0.036 
 H1 #16     C3 #10      3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H1 #16     C5 #12      2.632    0.659    1.101   -0.441    0.000  3.633  0.027 
 H1 #16     C7 #14      2.602    0.690    1.147   -0.457    0.000  3.599  0.028 
 H1 #16     C8 #15      3.101    0.027    0.176   -0.148    0.000  3.599  0.028 
 H2 #17     BR1 #2      3.786   -0.053    0.080   -0.133    0.000  3.900  0.055 
 H2 #17     BR2 #3      2.988    0.640    1.256   -0.617    0.000  3.900  0.055 
 H2 #17     O1 #6       2.706    0.119    0.372   -0.252    0.000  3.280  0.036 
 H2 #17     C1 #8       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H2 #17     C2 #9       3.119    0.021    0.164   -0.143    0.000  3.599  0.028 
 H2 #17     C5 #12      2.918    0.153    0.381   -0.228    0.000  3.633  0.027 
 H2 #17     C6 #13      3.409   -0.009    0.086   -0.095    0.000  3.763  0.025 
 H3 #18     S1 #1       2.942    0.553    1.085   -0.532    0.000  3.841  0.047 
 H3 #18     BR1 #2      3.241    0.154    0.520   -0.365    0.000  3.900  0.055 
 H3 #18     N1 #4       2.994    0.064    0.248   -0.184    0.000  3.563  0.030 
 H3 #18     O2 #7       2.707    0.119    0.371   -0.252    0.000  3.280  0.036 
 H3 #18     C2 #9       2.831    0.220    0.486   -0.266    0.000  3.599  0.028 
 H3 #18     C3 #10      3.315   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H3 #18     C4 #11      3.308   -0.017    0.081   -0.097    0.000  3.599  0.028 
 H3 #18     C5 #12      2.668    0.559    0.964   -0.405    0.000  3.633  0.027 
 H3 #18     C8 #15      3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H3 #18     H1 #16      2.814   -0.019    0.043   -0.061    0.000  2.970  0.022 
 H4 #19     S1 #1       2.956    0.518    1.034   -0.517    0.000  3.841  0.047 
 H4 #19     BR1 #2      4.364   -0.040    0.013   -0.052    0.000  3.900  0.055 
 H4 #19     C2 #9       3.515   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H4 #19     C8 #15      2.688    0.461    0.833   -0.371    0.000  3.599  0.028 
 H5 #20     S1 #1       3.756   -0.047    0.063   -0.109    0.000  3.841  0.047 
 H5 #20     N1 #4       3.719   -0.028    0.017   -0.045    0.000  3.563  0.030 
 H5 #20     C2 #9       2.823    0.231    0.502   -0.271    0.000  3.599  0.028 
 H5 #20     C5 #12      3.804   -0.025    0.015   -0.041    0.000  3.633  0.027 
 H5 #20     C6 #13      3.990   -0.022    0.012   -0.034    0.000  3.763  0.025 
 H5 #20     C8 #15      2.758    0.326    0.642   -0.315    0.000  3.599  0.028 
 H5 #20     H1 #16      2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H6 #21     S1 #1       2.987    0.444    0.927   -0.483    0.000  3.841  0.047 
 H6 #21     N2 #5       3.040    0.041    0.208   -0.167    0.000  3.563  0.030 
 H6 #21     O1 #6       2.622    0.219    0.528   -0.310    0.000  3.280  0.036 
 H6 #21     C2 #9       2.910    0.138    0.361   -0.223    0.000  3.599  0.028 
 H6 #21     C6 #13      2.670    0.765    1.226   -0.461    0.000  3.763  0.025 
 H6 #21     C7 #14      3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7 #22     S1 #1       3.783   -0.047    0.058   -0.105    0.000  3.841  0.047 
 H7 #22     N2 #5       3.627   -0.029    0.024   -0.053    0.000  3.563  0.030 
 H7 #22     C2 #9       2.862    0.185    0.433   -0.248    0.000  3.599  0.028 
 H7 #22     C6 #13      3.039    0.126    0.327   -0.201    0.000  3.763  0.025 
 H7 #22     C7 #14      2.765    0.315    0.625   -0.310    0.000  3.599  0.028 
 H7 #22     H1 #16      3.000   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H7 #22     H4 #19      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #22     H5 #20      2.589    0.012    0.118   -0.105    0.000  2.970  0.022 
 H8 #23     S1 #1       2.992    0.433    0.911   -0.478    0.000  3.841  0.047 
 H8 #23     O1 #6       3.167   -0.034    0.056   -0.091    0.000  3.280  0.036 
 H8 #23     C2 #9       3.547   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H8 #23     C6 #13      3.953   -0.023    0.013   -0.036    0.000  3.763  0.025 
 H8 #23     C7 #14      2.682    0.476    0.853   -0.377    0.000  3.599  0.028 
 H8 #23     H4 #19      2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H8 #23     H5 #20      3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SONZIE

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  4 PI electrons
 SUBRING  3 has  2 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        66    N2 #3        40    N3 #4         8
 C1 #5        63    C2 #6        64    C3 #7        63    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        2    C8 #12        2
 C9 #13        1    C10 #14       1    C11 #15       1    C12 #16       1
 C13 #17       1    H2 #18        5    H3 #19        5    H4 #20       28
 H5 #21       28    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5    H14 #30       5    H15 #31       5    H16 #32       5
 H17 #33       5    H18 #34       5    H19 #35       5    H20 #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5B    N2 #3       NC=N   N3 #4       NR  
 C1 #5       C5A    C2 #6       C5B    C3 #7       C5A    C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      C=C    C8 #12      C=C 
 C9 #13      CR     C10 #14     CR     C11 #15     CR     C12 #16     CR  
 C13 #17     CR     H2 #18      HC     H3 #19      HC     H4 #20      HNCN
 H5 #21      HNCN   H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 H17 #33     HC     H18 #34     HC     H19 #35     HC     H20 #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    N1 #2     -0.565    N2 #3     -0.884    N3 #4     -0.810
 C1 #5      0.462    C2 #6      0.181    C3 #7     -0.140    C4 #8      0.180
 C5 #9      0.000    C6 #10     0.408    C7 #11    -0.092    C8 #12    -0.288
 C9 #13     0.138    C10 #14    0.270    C11 #15    0.270    C12 #16    0.000
 C13 #17    0.000    H2 #18     0.000    H3 #19     0.150    H4 #20     0.400
 H5 #21     0.400    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H17 #33    0.000    H18 #34    0.000    H19 #35    0.000    H20 #36    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    C12 #16    0.000
 C13 #17    0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H17 #33    0.000    H18 #34    0.000    H19 #35    0.000    H20 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.83751
 
 Bond Stretching          4.30448
 Angle Bending            7.60539
 Out-of-Plane Bending    -0.65244
 Stretch-Bend             0.54391
 Bond Torsion
     Rotatable Bonds     -4.72200
     Ring Bonds         -12.72446
     Total Torsion      -17.44646
 Nonbonded
     vdW Repulsion       61.72903
     vdW Attraction     -35.56719
     Net vdW             26.16185
 Electrostatic          -39.35424
 
     RMS gradient =  2.26E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         44   63     0      1.724    1.717    0.007     0.011     3.589
 S1 #1      C3 #7         44   63     0      1.702    1.717   -0.015     0.062     3.589
 N1 #2      C1 #5         66   63     0      1.311    1.313   -0.002     0.002     8.326
 N1 #2      C2 #6         66   64     0      1.377    1.369    0.008     0.020     4.456
 N2 #3      C1 #5         40   63     0      1.344    1.348   -0.004     0.007     6.733
 N2 #3      H4 #20        40   28     0      1.012    1.018   -0.006     0.017     6.576
 N2 #3      H5 #21        40   28     0      1.014    1.018   -0.004     0.008     6.576
 N3 #4      C6 #10         8    1     0      1.497    1.451    0.046     0.703     5.084
 N3 #4      C10 #14        8    1     0      1.480    1.451    0.029     0.283     5.084
 N3 #4      C11 #15        8    1     0      1.479    1.451    0.028     0.275     5.084
 C2 #6      C3 #7         64   63     0      1.375    1.377   -0.002     0.003     7.118
 C2 #6      C7 #11        64    2     1      1.431    1.411    0.020     0.165     5.754
 C3 #7      C4 #8         63    1     0      1.484    1.471    0.013     0.050     4.481
 C4 #8      C5 #9          1    1     0      1.537    1.508    0.029     0.250     4.258
 C4 #8      H6 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #8      H7 #23         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #9      C6 #10         1    1     0      1.558    1.508    0.050     0.700     4.258
 C5 #9      H8 #24         1    5     0      1.100    1.093    0.007     0.014     4.766
 C5 #9      H9 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     C7 #11         1    2     0      1.544    1.482    0.062     1.095     4.539
 C6 #10     H2 #18         1    5     0      1.101    1.093    0.008     0.021     4.766
 C7 #11     C8 #12         2    2     0      1.344    1.333    0.011     0.078     9.505
 C8 #12     C9 #13         2    1     0      1.492    1.482    0.010     0.032     4.539
 C8 #12     H3 #19         2    5     0      1.087    1.083    0.004     0.005     5.170
 C9 #13     C10 #14        1    1     0      1.533    1.508    0.025     0.184     4.258
 C9 #13     H10 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H11 #27        1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #14    H12 #28        1    5     0      1.099    1.093    0.006     0.013     4.766
 C10 #14    H13 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    C12 #16        1    1     0      1.535    1.508    0.027     0.211     4.258
 C11 #15    H14 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #15    H15 #31        1    5     0      1.098    1.093    0.005     0.009     4.766
 C12 #16    C13 #17        1    1     0      1.522    1.508    0.014     0.061     4.258
 C12 #16    H16 #32        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #16    H17 #33        1    5     0      1.097    1.093    0.004     0.004     4.766
 C13 #17    H18 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #17    H19 #35        1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #17    H20 #36        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.3045


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      89.391     88.495      0.896      0.034      1.962
 C1   N1 #2      C2    63   66   64    0     109.260    103.779      5.481      0.764      1.206
 C1   N2 #3      H4    63   40   28    0     116.983    116.188      0.795      0.009      0.670
 C1   N2 #3      H5    63   40   28    0     114.366    116.188     -1.822      0.049      0.670
 H4   N2 #3      H5    28   40   28    0     113.753    109.160      4.593      0.251      0.560
 C6   N3 #4      C10    1    8    1    0     110.298    107.018      3.280      0.251      1.090
 C6   N3 #4      C11    1    8    1    0     111.398    107.018      4.380      0.444      1.090
 C10  N3 #4      C11    1    8    1    0     109.628    107.018      2.610      0.160      1.090
 S1   C1 #5      N1    44   63   66    0     115.646    114.516      1.130      0.024      0.854
 S1   C1 #5      N2    44   63   40    0     121.272    125.881     -4.609      0.453      0.943
 N1   C1 #5      N2    66   63   40    0     123.072    130.926     -7.854      1.341      0.940
 N1   C2 #6      C3    66   64   63    0     115.866    111.621      4.245      0.398      1.038
 N1   C2 #6      C7    66   64    2    1     122.004    118.540      3.464      0.259      1.010
 C3   C2 #6      C7    63   64    2    1     122.118    122.947     -0.829      0.013      0.861
 S1   C3 #7      C2    44   63   64    0     109.825    108.480      1.345      0.034      0.853
 S1   C3 #7      C4    44   63    1    0     124.270    122.101      2.169      0.092      0.902
 C2   C3 #7      C4    64   63    1    0     125.904    131.378     -5.474      0.503      0.737
 C3   C4 #8      C5    63    1    1    0     109.566    110.058     -0.492      0.005      1.006
 C3   C4 #8      H6    63    1    5    0     111.322    110.467      0.855      0.010      0.621
 C3   C4 #8      H7    63    1    5    0     109.277    110.467     -1.190      0.019      0.621
 C5   C4 #8      H6     1    1    5    0     109.517    110.549     -1.032      0.015      0.636
 C5   C4 #8      H7     1    1    5    0     109.429    110.549     -1.120      0.018      0.636
 H6   C4 #8      H7     5    1    5    0     107.693    108.836     -1.143      0.015      0.516
 C4   C5 #9      C6     1    1    1    0     111.536    109.608      1.928      0.068      0.851
 C4   C5 #9      H8     1    1    5    0     109.366    110.549     -1.183      0.020      0.636
 C4   C5 #9      H9     1    1    5    0     107.596    110.549     -2.953      0.124      0.636
 C6   C5 #9      H8     1    1    5    0     109.270    110.549     -1.279      0.023      0.636
 C6   C5 #9      H9     1    1    5    0     112.586    110.549      2.037      0.057      0.636
 H8   C5 #9      H9     5    1    5    0     106.316    108.836     -2.520      0.073      0.516
 N3   C6 #10     C5     8    1    1    0     109.809    108.290      1.519      0.039      0.777
 N3   C6 #10     C7     8    1    2    0     114.054    111.553      2.501      0.119      0.884
 N3   C6 #10     H2     8    1    5    0     108.248    110.297     -2.049      0.061      0.653
 C5   C6 #10     C7     1    1    2    0     108.957    109.445     -0.488      0.004      0.736
 C5   C6 #10     H2     1    1    5    0     108.974    110.549     -1.575      0.035      0.636
 C7   C6 #10     H2     2    1    5    0     106.656    110.292     -3.636      0.188      0.632
 C2   C7 #11     C6    64    2    1    1     113.960    113.884      0.076      0.000      0.966
 C2   C7 #11     C8    64    2    2    1     123.406    123.528     -0.122      0.000      0.866
 C6   C7 #11     C8     1    2    2    0     122.602    122.141      0.461      0.003      0.672
 C7   C8 #12     C9     2    2    1    0     121.329    122.141     -0.812      0.010      0.672
 C7   C8 #12     H3     2    2    5    0     120.591    121.004     -0.413      0.002      0.535
 C9   C8 #12     H3     1    2    5    0     118.076    120.108     -2.032      0.041      0.446
 C8   C9 #13     C10    2    1    1    0     112.083    109.445      2.638      0.110      0.736
 C8   C9 #13     H10    2    1    5    0     109.286    110.292     -1.006      0.014      0.632
 C8   C9 #13     H11    2    1    5    0     108.865    110.292     -1.427      0.029      0.632
 C10  C9 #13     H10    1    1    5    0     108.850    110.549     -1.699      0.041      0.636
 C10  C9 #13     H11    1    1    5    0     110.299    110.549     -0.250      0.001      0.636
 H10  C9 #13     H11    5    1    5    0     107.338    108.836     -1.498      0.026      0.516
 N3   C10 #14    C9     8    1    1    0     112.495    108.290      4.205      0.292      0.777
 N3   C10 #14    H12    8    1    5    0     110.233    110.297     -0.064      0.000      0.653
 N3   C10 #14    H13    8    1    5    0     110.857    110.297      0.560      0.004      0.653
 C9   C10 #14    H12    1    1    5    0     109.349    110.549     -1.200      0.020      0.636
 C9   C10 #14    H13    1    1    5    0     106.854    110.549     -3.695      0.195      0.636
 H12  C10 #14    H13    5    1    5    0     106.842    108.836     -1.994      0.046      0.516
 N3   C11 #15    C12    8    1    1    0     112.144    108.290      3.854      0.246      0.777
 N3   C11 #15    H14    8    1    5    0     110.783    110.297      0.486      0.003      0.653
 N3   C11 #15    H15    8    1    5    0     110.837    110.297      0.540      0.004      0.653
 C12  C11 #15    H14    1    1    5    0     106.654    110.549     -3.895      0.217      0.636
 C12  C11 #15    H15    1    1    5    0     110.317    110.549     -0.232      0.001      0.636
 H14  C11 #15    H15    5    1    5    0     105.840    108.836     -2.996      0.104      0.516
 C11  C12 #16    C13    1    1    1    0     111.243    109.608      1.635      0.049      0.851
 C11  C12 #16    H16    1    1    5    0     111.156    110.549      0.607      0.005      0.636
 C11  C12 #16    H17    1    1    5    0     109.834    110.549     -0.715      0.007      0.636
 C13  C12 #16    H16    1    1    5    0     108.216    110.549     -2.333      0.077      0.636
 C13  C12 #16    H17    1    1    5    0     108.960    110.549     -1.589      0.036      0.636
 H16  C12 #16    H17    5    1    5    0     107.319    108.836     -1.517      0.026      0.516
 C12  C13 #17    H18    1    1    5    0     110.238    110.549     -0.311      0.001      0.636
 C12  C13 #17    H19    1    1    5    0     111.053    110.549      0.504      0.004      0.636
 C12  C13 #17    H20    1    1    5    0     110.959    110.549      0.410      0.002      0.636
 H18  C13 #17    H19    5    1    5    0     108.028    108.836     -0.808      0.007      0.516
 H18  C13 #17    H20    5    1    5    0     108.109    108.836     -0.727      0.006      0.516
 H19  C13 #17    H20    5    1    5    0     108.348    108.836     -0.488      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.6054


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    63   44   63    0      89.391      0.896      0.007      0.009      0.591
 C3   S1 #1      C1    63   44   63    0      89.391      0.896     -0.015     -0.020      0.591
 C1   N1 #2      C2    63   66   64    0     109.260      5.481     -0.002     -0.005      0.213
 C2   N1 #2      C1    64   66   63    0     109.260      5.481      0.008     -0.019     -0.173
 C1   N2 #3      H4    63   40   28    0     116.983      0.795     -0.004     -0.002      0.300
 H4   N2 #3      C1    28   40   63    0     116.983      0.795     -0.006     -0.001      0.100
 C1   N2 #3      H5    63   40   28    0     114.366     -1.822     -0.004      0.005      0.300
 H5   N2 #3      C1    28   40   63    0     114.366     -1.822     -0.004      0.002      0.100
 H4   N2 #3      H5    28   40   28    0     113.753      4.593     -0.006     -0.006      0.094
 H5   N2 #3      H4    28   40   28    0     113.753      4.593     -0.004     -0.004      0.094
 C6   N3 #4      C10    1    8    1    0     110.298      3.280      0.046      0.118      0.312
 C10  N3 #4      C6     1    8    1    0     110.298      3.280      0.029      0.074      0.312
 C6   N3 #4      C11    1    8    1    0     111.398      4.380      0.046      0.157      0.312
 C11  N3 #4      C6     1    8    1    0     111.398      4.380      0.028      0.097      0.312
 C10  N3 #4      C11    1    8    1    0     109.628      2.610      0.029      0.059      0.312
 C11  N3 #4      C10    1    8    1    0     109.628      2.610      0.028      0.058      0.312
 S1   C1 #5      N1    44   63   66    0     115.646      1.130      0.007      0.010      0.542
 N1   C1 #5      S1    66   63   44    0     115.646      1.130     -0.002     -0.002      0.365
 S1   C1 #5      N2    44   63   40    0     121.272     -4.609      0.007     -0.038      0.500
 N2   C1 #5      S1    40   63   44    0     121.272     -4.609     -0.004      0.013      0.300
 N1   C1 #5      N2    66   63   40    0     123.072     -7.854     -0.002      0.009      0.300
 N2   C1 #5      N1    40   63   66    0     123.072     -7.854     -0.004      0.023      0.300
 N1   C2 #6      C3    66   64   63    0     115.866      4.245      0.008      0.007      0.078
 C3   C2 #6      N1    63   64   66    0     115.866      4.245     -0.002     -0.004      0.171
 N1   C2 #6      C7    66   64    2    1     122.004      3.464      0.008      0.021      0.300
 C7   C2 #6      N1     2   64   66    1     122.004      3.464      0.020      0.053      0.300
 C3   C2 #6      C7    63   64    2    1     122.118     -0.829     -0.002      0.001      0.300
 C7   C2 #6      C3     2   64   63    1     122.118     -0.829      0.020     -0.013      0.300
 S1   C3 #7      C2    44   63   64    0     109.825      1.345     -0.015     -0.030      0.581
 C2   C3 #7      S1    64   63   44    0     109.825      1.345     -0.002     -0.003      0.426
 S1   C3 #7      C4    44   63    1    0     124.270      2.169     -0.015     -0.042      0.500
 C4   C3 #7      S1     1   63   44    0     124.270      2.169      0.013      0.021      0.300
 C2   C3 #7      C4    64   63    1    0     125.904     -5.474     -0.002      0.009      0.300
 C4   C3 #7      C2     1   63   64    0     125.904     -5.474      0.013     -0.052      0.300
 C3   C4 #8      C5    63    1    1    0     109.566     -0.492      0.013     -0.005      0.300
 C5   C4 #8      C3     1    1   63    0     109.566     -0.492      0.029     -0.011      0.300
 C3   C4 #8      H6    63    1    5    0     111.322      0.855      0.013      0.008      0.300
 H6   C4 #8      C3     5    1   63    0     111.322      0.855      0.003      0.001      0.100
 C3   C4 #8      H7    63    1    5    0     109.277     -1.190      0.013     -0.011      0.300
 H7   C4 #8      C3     5    1   63    0     109.277     -1.190      0.004     -0.001      0.100
 C5   C4 #8      H6     1    1    5    0     109.517     -1.032      0.029     -0.017      0.227
 H6   C4 #8      C5     5    1    1    0     109.517     -1.032      0.003      0.000      0.070
 C5   C4 #8      H7     1    1    5    0     109.429     -1.120      0.029     -0.019      0.227
 H7   C4 #8      C5     5    1    1    0     109.429     -1.120      0.004     -0.001      0.070
 H6   C4 #8      H7     5    1    5    0     107.693     -1.143      0.003     -0.001      0.115
 H7   C4 #8      H6     5    1    5    0     107.693     -1.143      0.004     -0.001      0.115
 C4   C5 #9      C6     1    1    1    0     111.536      1.928      0.029      0.029      0.206
 C6   C5 #9      C4     1    1    1    0     111.536      1.928      0.050      0.050      0.206
 C4   C5 #9      H8     1    1    5    0     109.366     -1.183      0.029     -0.020      0.227
 H8   C5 #9      C4     5    1    1    0     109.366     -1.183      0.007     -0.001      0.070
 C4   C5 #9      H9     1    1    5    0     107.596     -2.953      0.029     -0.050      0.227
 H9   C5 #9      C4     5    1    1    0     107.596     -2.953      0.001     -0.001      0.070
 C6   C5 #9      H8     1    1    5    0     109.270     -1.279      0.050     -0.037      0.227
 H8   C5 #9      C6     5    1    1    0     109.270     -1.279      0.007     -0.001      0.070
 C6   C5 #9      H9     1    1    5    0     112.586      2.037      0.050      0.058      0.227
 H9   C5 #9      C6     5    1    1    0     112.586      2.037      0.001      0.000      0.070
 H8   C5 #9      H9     5    1    5    0     106.316     -2.520      0.007     -0.005      0.115
 H9   C5 #9      H8     5    1    5    0     106.316     -2.520      0.001     -0.001      0.115
 N3   C6 #10     C5     8    1    1    0     109.809      1.519      0.046      0.049      0.282
 C5   C6 #10     N3     1    1    8    0     109.809      1.519      0.050      0.026      0.136
 N3   C6 #10     C7     8    1    2    0     114.054      2.501      0.046      0.105      0.363
 C7   C6 #10     N3     2    1    8    0     114.054      2.501      0.062      0.083      0.214
 N3   C6 #10     H2     8    1    5    0     108.248     -2.049      0.046     -0.085      0.358
 H2   C6 #10     N3     5    1    8    0     108.248     -2.049      0.008     -0.001      0.027
 C5   C6 #10     C7     1    1    2    0     108.957     -0.488      0.050     -0.008      0.136
 C7   C6 #10     C5     2    1    1    0     108.957     -0.488      0.062     -0.015      0.197
 C5   C6 #10     H2     1    1    5    0     108.974     -1.575      0.050     -0.045      0.227
 H2   C6 #10     C5     5    1    1    0     108.974     -1.575      0.008     -0.002      0.070
 C7   C6 #10     H2     2    1    5    0     106.656     -3.636      0.062     -0.132      0.234
 H2   C6 #10     C7     5    1    2    0     106.656     -3.636      0.008     -0.006      0.088
 C2   C7 #11     C6    64    2    1    2     113.960      0.076      0.020      0.001      0.300
 C6   C7 #11     C2     1    2   64    2     113.960      0.076      0.062      0.004      0.300
 C2   C7 #11     C8    64    2    2    2     123.406     -0.122      0.020     -0.002      0.300
 C8   C7 #11     C2     2    2   64    2     123.406     -0.122      0.011     -0.001      0.300
 C6   C7 #11     C8     1    2    2    0     122.602      0.461      0.062      0.014      0.203
 C8   C7 #11     C6     2    2    1    0     122.602      0.461      0.011      0.003      0.207
 C7   C8 #12     C9     2    2    1    0     121.329     -0.812      0.011     -0.005      0.207
 C9   C8 #12     C7     1    2    2    0     121.329     -0.812      0.010     -0.004      0.203
 C7   C8 #12     H3     2    2    5    0     120.591     -0.413      0.011     -0.002      0.207
 H3   C8 #12     C7     5    2    2    0     120.591     -0.413      0.004     -0.001      0.157
 C9   C8 #12     H3     1    2    5    0     118.076     -2.032      0.010     -0.011      0.215
 H3   C8 #12     C9     5    2    1    0     118.076     -2.032      0.004     -0.002      0.128
 C8   C9 #13     C10    2    1    1    0     112.083      2.638      0.010      0.013      0.197
 C10  C9 #13     C8     1    1    2    0     112.083      2.638      0.025      0.023      0.136
 C8   C9 #13     H10    2    1    5    0     109.286     -1.006      0.010     -0.006      0.234
 H10  C9 #13     C8     5    1    2    0     109.286     -1.006      0.003     -0.001      0.088
 C8   C9 #13     H11    2    1    5    0     108.865     -1.427      0.010     -0.008      0.234
 H11  C9 #13     C8     5    1    2    0     108.865     -1.427      0.003     -0.001      0.088
 C10  C9 #13     H10    1    1    5    0     108.850     -1.699      0.025     -0.024      0.227
 H10  C9 #13     C10    5    1    1    0     108.850     -1.699      0.003     -0.001      0.070
 C10  C9 #13     H11    1    1    5    0     110.299     -0.250      0.025     -0.004      0.227
 H11  C9 #13     C10    5    1    1    0     110.299     -0.250      0.003      0.000      0.070
 H10  C9 #13     H11    5    1    5    0     107.338     -1.498      0.003     -0.001      0.115
 H11  C9 #13     H10    5    1    5    0     107.338     -1.498      0.003     -0.001      0.115
 N3   C10 #14    C9     8    1    1    0     112.495      4.205      0.029      0.085      0.282
 C9   C10 #14    N3     1    1    8    0     112.495      4.205      0.025      0.036      0.136
 N3   C10 #14    H12    8    1    5    0     110.233     -0.064      0.029     -0.002      0.358
 H12  C10 #14    N3     5    1    8    0     110.233     -0.064      0.006      0.000      0.027
 N3   C10 #14    H13    8    1    5    0     110.857      0.560      0.029      0.014      0.358
 H13  C10 #14    N3     5    1    8    0     110.857      0.560      0.002      0.000      0.027
 C9   C10 #14    H12    1    1    5    0     109.349     -1.200      0.025     -0.017      0.227
 H12  C10 #14    C9     5    1    1    0     109.349     -1.200      0.006     -0.001      0.070
 C9   C10 #14    H13    1    1    5    0     106.854     -3.695      0.025     -0.053      0.227
 H13  C10 #14    C9     5    1    1    0     106.854     -3.695      0.002     -0.001      0.070
 H12  C10 #14    H13    5    1    5    0     106.842     -1.994      0.006     -0.004      0.115
 H13  C10 #14    H12    5    1    5    0     106.842     -1.994      0.002     -0.001      0.115
 N3   C11 #15    C12    8    1    1    0     112.144      3.854      0.028      0.077      0.282
 C12  C11 #15    N3     1    1    8    0     112.144      3.854      0.027      0.035      0.136
 N3   C11 #15    H14    8    1    5    0     110.783      0.486      0.028      0.012      0.358
 H14  C11 #15    N3     5    1    8    0     110.783      0.486      0.001      0.000      0.027
 N3   C11 #15    H15    8    1    5    0     110.837      0.540      0.028      0.014      0.358
 H15  C11 #15    N3     5    1    8    0     110.837      0.540      0.005      0.000      0.027
 C12  C11 #15    H14    1    1    5    0     106.654     -3.895      0.027     -0.060      0.227
 H14  C11 #15    C12    5    1    1    0     106.654     -3.895      0.001     -0.001      0.070
 C12  C11 #15    H15    1    1    5    0     110.317     -0.232      0.027     -0.004      0.227
 H15  C11 #15    C12    5    1    1    0     110.317     -0.232      0.005      0.000      0.070
 H14  C11 #15    H15    5    1    5    0     105.840     -2.996      0.001     -0.001      0.115
 H15  C11 #15    H14    5    1    5    0     105.840     -2.996      0.005     -0.004      0.115
 C11  C12 #16    C13    1    1    1    0     111.243      1.635      0.027      0.023      0.206
 C13  C12 #16    C11    1    1    1    0     111.243      1.635      0.014      0.012      0.206
 C11  C12 #16    H16    1    1    5    0     111.156      0.607      0.027      0.009      0.227
 H16  C12 #16    C11    5    1    1    0     111.156      0.607      0.002      0.000      0.070
 C11  C12 #16    H17    1    1    5    0     109.834     -0.715      0.027     -0.011      0.227
 H17  C12 #16    C11    5    1    1    0     109.834     -0.715      0.004      0.000      0.070
 C13  C12 #16    H16    1    1    5    0     108.216     -2.333      0.014     -0.019      0.227
 H16  C12 #16    C13    5    1    1    0     108.216     -2.333      0.002     -0.001      0.070
 C13  C12 #16    H17    1    1    5    0     108.960     -1.589      0.014     -0.013      0.227
 H17  C12 #16    C13    5    1    1    0     108.960     -1.589      0.004     -0.001      0.070
 H16  C12 #16    H17    5    1    5    0     107.319     -1.517      0.002     -0.001      0.115
 H17  C12 #16    H16    5    1    5    0     107.319     -1.517      0.004     -0.002      0.115
 C12  C13 #17    H18    1    1    5    0     110.238     -0.311      0.014     -0.003      0.227
 H18  C13 #17    C12    5    1    1    0     110.238     -0.311      0.002      0.000      0.070
 C12  C13 #17    H19    1    1    5    0     111.053      0.504      0.014      0.004      0.227
 H19  C13 #17    C12    5    1    1    0     111.053      0.504      0.002      0.000      0.070
 C12  C13 #17    H20    1    1    5    0     110.959      0.410      0.014      0.003      0.227
 H20  C13 #17    C12    5    1    1    0     110.959      0.410      0.002      0.000      0.070
 H18  C13 #17    H19    5    1    5    0     108.028     -0.808      0.002      0.000      0.115
 H19  C13 #17    H18    5    1    5    0     108.028     -0.808      0.002      0.000      0.115
 H18  C13 #17    H20    5    1    5    0     108.109     -0.727      0.002      0.000      0.115
 H20  C13 #17    H18    5    1    5    0     108.109     -0.727      0.002      0.000      0.115
 H19  C13 #17    H20    5    1    5    0     108.348     -0.488      0.002      0.000      0.115
 H20  C13 #17    H19    5    1    5    0     108.348     -0.488      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5439


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   H4   H5 #21        63 40 28 28       -38.733      -0.230     -0.007
 C1   N2   H5   H4 #20        63 40 28 28        37.741      -0.219     -0.007
 H4   N2   H5   C1 #5         28 40 28 63       -37.530      -0.216     -0.007
 C6   N3   C10  C11 #15        1  8  1  1       -52.165       0.000      0.000
 C6   N3   C11  C10 #14        1  8  1  1        52.710       0.000      0.000
 C10  N3   C11  C6 #10         1  8  1  1       -51.853       0.000      0.000
 S1   C1   N1   N2 #3         44 63 66 40         0.946       0.001      0.050
 S1   C1   N2   N1 #2         44 63 40 66        -0.998       0.001      0.050
 N1   C1   N2   S1 #1         66 63 40 44         1.018       0.001      0.050
 N1   C2   C3   C7 #11        66 64 63  2        -1.051       0.001      0.040
 N1   C2   C7   C3 #7         66 64  2 63         1.115       0.001      0.040
 C3   C2   C7   N1 #2         63 64  2 66        -1.116       0.001      0.040
 S1   C3   C2   C4 #8         44 63 64  1        -0.276       0.000      0.050
 S1   C3   C4   C2 #6         44 63  1 64         0.314       0.000      0.050
 C2   C3   C4   S1 #1         64 63  1 44        -0.321       0.000      0.050
 C2   C7   C6   C8 #12        64  2  1  2        -1.654       0.002      0.027
 C2   C7   C8   C6 #10        64  2  2  1         1.811       0.002      0.027
 C6   C7   C8   C2 #6          1  2  2 64        -1.795       0.002      0.027
 C7   C8   C9   H3 #19         2  2  1  5        -0.669       0.000      0.013
 C7   C8   H3   C9 #13         2  2  5  1         0.664       0.000      0.013
 C9   C8   H3   C7 #11         1  2  5  2        -0.648       0.000      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6524


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      N1 #2      C2       44  63  66  64     0       0.653     0.001   0.000   7.000   0.000
 S1   C1 #5      N2 #3      H4       44  63  40  28     0      24.719     0.630   0.000   3.600   0.000
 S1   C1 #5      N2 #3      H5       44  63  40  28     0     161.337     0.369   0.000   3.600   0.000
 S1   C3 #7      C2 #6      N1       44  63  64  66     0      -0.856     0.002   0.000   7.000   0.000
 S1   C3 #7      C2 #6      C7       44  63  64   2     0    -179.615     0.000   0.000   7.000   0.000
 S1   C3 #7      C4 #8      C5       44  63   1   1     0     165.065     0.000   0.000   0.000   0.000
 S1   C3 #7      C4 #8      H6       44  63   1   5     0      43.777     0.000   0.000   0.000   0.000
 S1   C3 #7      C4 #8      H7       44  63   1   5     0     -75.048     0.000   0.000   0.000   0.000
 N1   C1 #5      S1 #1      C3       66  63  44  63     0      -0.978     0.002   0.000   7.000   0.000
 N1   C1 #5      N2 #3      H4       66  63  40  28     0    -154.090     0.687   0.000   3.600   0.000
 N1   C1 #5      N2 #3      H5       66  63  40  28     0     -17.473     0.325   0.000   3.600   0.000
 N1   C2 #6      C3 #7      C4       66  64  63   1     0     179.485     0.001   0.000   7.000   0.000
 N1   C2 #6      C7 #11     C6       66  64   2   1     1     164.793     0.124   0.000   1.800   0.000
 N1   C2 #6      C7 #11     C8       66  64   2   2     1     -17.189     0.157   0.000   1.800   0.000
 N2   C1 #5      S1 #1      C3       40  63  44  63     0    -179.871     0.000   0.000   7.000   0.000
 N2   C1 #5      N1 #2      C2       40  63  66  64     0     179.524     0.000   0.000   7.000   0.000
 N3   C6 #10     C5 #9      C4        8   1   1   1     0     173.454     0.026  -1.420  -0.092   1.101
 N3   C6 #10     C5 #9      H8        8   1   1   5     0     -65.508    -1.542  -0.744  -1.235   0.337
 N3   C6 #10     C5 #9      H9        8   1   1   5     0      52.380    -1.361  -0.744  -1.235   0.337
 N3   C6 #10     C7 #11     C2        8   1   2  64     2     168.378     0.000   0.000   0.000   0.000
 N3   C6 #10     C7 #11     C8        8   1   2   2     0      -9.658    -0.394   0.541   0.539  -1.009
 N3   C10 #14    C9 #13     C8        8   1   1   2     0      49.068     0.024   0.000   0.000   0.300
 N3   C10 #14    C9 #13     H10       8   1   1   5     0     170.075    -0.020  -0.744  -1.235   0.337
 N3   C10 #14    C9 #13     H11       8   1   1   5     0     -72.406    -1.572  -0.744  -1.235   0.337
 N3   C11 #15    C12 #16    C13       8   1   1   1     0    -175.614     0.012  -1.420  -0.092   1.101
 N3   C11 #15    C12 #16    H16       8   1   1   5     0      63.717    -1.526  -0.744  -1.235   0.337
 N3   C11 #15    C12 #16    H17       8   1   1   5     0     -54.897    -1.407  -0.744  -1.235   0.337
 C1   S1 #1      C3 #7      C2       63  44  63  64     0       0.972     0.002   0.000   7.000   0.000
 C1   S1 #1      C3 #7      C4       63  44  63   1     0    -179.362     0.001   0.000   7.000   0.000
 C1   N1 #2      C2 #6      C3       63  66  64  63     0       0.145     0.000   0.000   7.000   0.000
 C1   N1 #2      C2 #6      C7       63  66  64   2     0     178.906     0.003   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       64  63   1   1     0     -15.323     0.000   0.000   0.000   0.000
 C2   C3 #7      C4 #8      H6       64  63   1   5     0    -136.611     0.000   0.000   0.000   0.000
 C2   C3 #7      C4 #8      H7       64  63   1   5     0     104.564     0.000   0.000   0.000   0.000
 C2   C7 #11     C6 #10     C5       64   2   1   1     2      45.305     0.000   0.000   0.000   0.000
 C2   C7 #11     C6 #10     H2       64   2   1   5     2     -72.186     0.000   0.000   0.000   0.000
 C2   C7 #11     C8 #12     C9       64   2   2   1     0    -179.577     0.001   0.000  12.000   0.000
 C2   C7 #11     C8 #12     H3       64   2   2   5     0      -0.354     0.000   0.000  12.000   0.000
 C3   C2 #6      C7 #11     C6       63  64   2   1     1     -16.523     0.146   0.000   1.800   0.000
 C3   C2 #6      C7 #11     C8       63  64   2   2     1     161.495     0.181   0.000   1.800   0.000
 C3   C4 #8      C5 #9      C6       63   1   1   1     0      44.863     0.045   0.000   0.000   0.300
 C3   C4 #8      C5 #9      H8       63   1   1   5     0     -76.119     0.050   0.000   0.000   0.300
 C3   C4 #8      C5 #9      H9       63   1   1   5     0     168.802     0.025   0.000   0.000   0.300
 C4   C3 #7      C2 #6      C7        1  63  64   2     0       0.726     0.001   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7        1   1   1   2     0     -60.968     0.116  -0.295   0.438   0.584
 C4   C5 #9      C6 #10     H2        1   1   1   5     0      55.044     0.084   0.639  -0.630   0.264
 C5   C6 #10     N3 #4      C10       1   1   8   1     0     162.555     0.113  -0.439   0.786   0.272
 C5   C6 #10     N3 #4      C11       1   1   8   1     0     -75.466     0.504  -0.439   0.786   0.272
 C5   C6 #10     C7 #11     C8        1   1   2   2     0    -132.731    -0.494  -0.494   0.274  -0.630
 C6   N3 #4      C10 #14    C9        1   8   1   1     0     -60.635     0.270  -0.439   0.786   0.272
 C6   N3 #4      C10 #14    H12       1   8   1   5     0      61.697    -0.008   0.393  -0.385   0.562
 C6   N3 #4      C10 #14    H13       1   8   1   5     0     179.788     0.000   0.393  -0.385   0.562
 C6   N3 #4      C11 #15    C12       1   8   1   1     0     160.951     0.134  -0.439   0.786   0.272
 C6   N3 #4      C11 #15    H14       1   8   1   5     0      41.912     0.288   0.393  -0.385   0.562
 C6   N3 #4      C11 #15    H15       1   8   1   5     0     -75.271    -0.029   0.393  -0.385   0.562
 C6   C5 #9      C4 #8      H6        1   1   1   5     0     167.233     0.006   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H7        1   1   1   5     0     -74.932    -0.147   0.639  -0.630   0.264
 C6   C7 #11     C8 #12     C9        1   2   2   1     0      -1.727    -0.392  -0.403  12.000   0.000
 C6   C7 #11     C8 #12     H3        1   2   2   5     0     177.496     0.023   0.000  12.000   0.000
 C7   C6 #10     N3 #4      C10       2   1   8   1     0      39.946     0.002   0.000  -0.300   0.500
 C7   C6 #10     N3 #4      C11       2   1   8   1     0     161.925     0.075   0.000  -0.300   0.500
 C7   C6 #10     C5 #9      H8        2   1   1   5     0      60.070    -0.068   0.321  -0.411   0.144
 C7   C6 #10     C5 #9      H9        2   1   1   5     0     177.958     0.000   0.321  -0.411   0.144
 C7   C8 #12     C9 #13     C10       2   2   1   1     0     -17.339    -0.967  -0.494   0.274  -0.630
 C7   C8 #12     C9 #13     H10       2   2   1   5     0    -138.094    -0.543   0.501  -0.410  -0.535
 C7   C8 #12     C9 #13     H11       2   2   1   5     0     104.956    -0.653   0.501  -0.410  -0.535
 C8   C7 #11     C6 #10     H2        2   2   1   5     0     109.778    -0.695   0.501  -0.410  -0.535
 C8   C9 #13     C10 #14    H12       2   1   1   5     0     -73.761    -0.156   0.321  -0.411   0.144
 C8   C9 #13     C10 #14    H13       2   1   1   5     0     170.946     0.000   0.321  -0.411   0.144
 C9   C10 #14    N3 #4      C11       1   1   8   1     0     176.347     0.005  -0.439   0.786   0.272
 C10  N3 #4      C6 #10     H2        1   8   1   5     0     -78.587    -0.012   0.393  -0.385   0.562
 C10  N3 #4      C11 #15    C12       1   8   1   1     0     -76.684     0.523  -0.439   0.786   0.272
 C10  N3 #4      C11 #15    H14       1   8   1   5     0     164.277     0.069   0.393  -0.385   0.562
 C10  N3 #4      C11 #15    H15       1   8   1   5     0      47.094     0.185   0.393  -0.385   0.562
 C10  C9 #13     C8 #12     H3        1   1   2   5     0     163.419     0.065   0.075   0.000   0.358
 C11  N3 #4      C6 #10     H2        1   8   1   5     0      43.392     0.257   0.393  -0.385   0.562
 C11  N3 #4      C10 #14    H12       1   8   1   5     0     -61.321    -0.005   0.393  -0.385   0.562
 C11  N3 #4      C10 #14    H13       1   8   1   5     0      56.770     0.039   0.393  -0.385   0.562
 C11  C12 #16    C13 #17    H18       1   1   1   5     0    -179.901     0.000   0.639  -0.630   0.264
 C11  C12 #16    C13 #17    H19       1   1   1   5     0      60.406     0.001   0.639  -0.630   0.264
 C11  C12 #16    C13 #17    H20       1   1   1   5     0     -60.168     0.004   0.639  -0.630   0.264
 C13  C12 #16    C11 #15    H14       1   1   1   5     0     -54.175     0.098   0.639  -0.630   0.264
 C13  C12 #16    C11 #15    H15       1   1   1   5     0      60.317     0.002   0.639  -0.630   0.264
 H2   C6 #10     C5 #9      H8        5   1   1   5     0     176.082    -0.003   0.284  -1.386   0.314
 H2   C6 #10     C5 #9      H9        5   1   1   5     0     -66.030    -0.950   0.284  -1.386   0.314
 H3   C8 #12     C9 #13     H10       5   2   1   5     0      42.664    -0.519  -0.523  -0.228   0.208
 H3   C8 #12     C9 #13     H11       5   2   1   5     0     -74.286    -0.516  -0.523  -0.228   0.208
 H6   C4 #8      C5 #9      H8        5   1   1   5     0      46.251    -0.444   0.284  -1.386   0.314
 H6   C4 #8      C5 #9      H9        5   1   1   5     0     -68.828    -0.995   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H8        5   1   1   5     0     164.086    -0.047   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H9        5   1   1   5     0      49.008    -0.529   0.284  -1.386   0.314
 H10  C9 #13     C10 #14    H12       5   1   1   5     0      47.246    -0.475   0.284  -1.386   0.314
 H10  C9 #13     C10 #14    H13       5   1   1   5     0     -68.047    -0.983   0.284  -1.386   0.314
 H11  C9 #13     C10 #14    H12       5   1   1   5     0     164.764    -0.043   0.284  -1.386   0.314
 H11  C9 #13     C10 #14    H13       5   1   1   5     0      49.471    -0.543   0.284  -1.386   0.314
 H14  C11 #15    C12 #16    H16       5   1   1   5     0    -174.843    -0.005   0.284  -1.386   0.314
 H14  C11 #15    C12 #16    H17       5   1   1   5     0      66.542    -0.959   0.284  -1.386   0.314
 H15  C11 #15    C12 #16    H16       5   1   1   5     0     -60.352    -0.835   0.284  -1.386   0.314
 H15  C11 #15    C12 #16    H17       5   1   1   5     0    -178.966     0.000   0.284  -1.386   0.314
 H16  C12 #16    C13 #17    H18       5   1   1   5     0     -57.518    -0.767   0.284  -1.386   0.314
 H16  C12 #16    C13 #17    H19       5   1   1   5     0    -177.211    -0.001   0.284  -1.386   0.314
 H16  C12 #16    C13 #17    H20       5   1   1   5     0      62.216    -0.876   0.284  -1.386   0.314
 H17  C12 #16    C13 #17    H18       5   1   1   5     0      58.869    -0.800   0.284  -1.386   0.314
 H17  C12 #16    C13 #17    H19       5   1   1   5     0     -60.824    -0.845   0.284  -1.386   0.314
 H17  C12 #16    C13 #17    H20       5   1   1   5     0     178.603     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -17.4465


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -17.914    26.162    61.729   -35.567   -39.354    -4.722

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #6      N2 #3       3.483    0.075    0.440   -0.365  -11.291  4.055  0.068 
 C2 #6      N3 #4       3.816   -0.048    0.179   -0.227   -9.455  4.115  0.069 
 C3 #7      N2 #3       3.728   -0.040    0.195   -0.235    8.157  4.055  0.068 
 C3 #7      N3 #4       4.272   -0.066    0.043   -0.108    8.713  4.115  0.069 
 C4 #8      N1 #2       3.749   -0.067    0.079   -0.146   -6.671  3.795  0.067 
 C4 #8      N3 #4       3.866   -0.068    0.102   -0.170   -9.273  3.984  0.070 
 C4 #8      C1 #5       3.879   -0.059    0.124   -0.184    5.273  4.075  0.067 
 C5 #9      S1 #1       4.093   -0.127    0.167   -0.294    0.000  4.180  0.128 
 C5 #9      N1 #2       4.210   -0.051    0.017   -0.068    0.000  3.795  0.067 
 C5 #9      C2 #6       2.845    2.421    3.775   -1.354    0.000  4.075  0.067 
 C6 #10     S1 #1       4.505   -0.108    0.049   -0.157   -2.381  4.180  0.128 
 C6 #10     N1 #2       3.782   -0.067    0.070   -0.138  -14.997  3.795  0.067 
 C6 #10     C1 #5       4.659   -0.044    0.012   -0.055   13.301  4.075  0.067 
 C6 #10     C3 #7       2.824    2.618    4.037   -1.419   -4.952  4.075  0.067 
 C7 #11     S1 #1       3.908   -0.064    0.424   -0.488    0.464  4.286  0.134 
 C7 #11     C1 #5       3.550    0.118    0.519   -0.400   -2.947  4.193  0.068 
 C7 #11     C4 #8       3.006    1.281    2.234   -0.953   -1.353  4.075  0.067 
 C8 #12     S1 #1       4.944   -0.084    0.021   -0.105    1.533  4.286  0.134 
 C8 #12     N1 #2       2.921    1.192    2.086   -0.894   13.655  3.955  0.063 
 C8 #12     N3 #4       2.895    2.319    3.662   -1.342   19.743  4.115  0.069 
 C8 #12     C1 #5       4.196   -0.068    0.067   -0.135  -10.416  4.193  0.068 
 C8 #12     C3 #7       3.676    0.026    0.345   -0.319    2.697  4.193  0.068 
 C8 #12     C4 #8       4.317   -0.060    0.032   -0.091   -3.945  4.075  0.067 
 C8 #12     C5 #9       3.662   -0.015    0.252   -0.267    0.000  4.075  0.067 
 C9 #13     C2 #6       3.815   -0.052    0.153   -0.205    1.614  4.075  0.067 
 C9 #13     C5 #9       4.219   -0.059    0.028   -0.086    0.000  3.938  0.068 
 C9 #13     C6 #10      2.952    1.064    1.941   -0.877    4.681  3.938  0.068 
 C10 #14    C2 #6       4.223   -0.063    0.042   -0.105    3.802  4.075  0.067 
 C10 #14    C5 #9       3.795   -0.064    0.108   -0.173    0.000  3.938  0.068 
 C10 #14    C7 #11      2.807    2.791    4.265   -1.474   -2.170  4.075  0.067 
 C11 #15    C4 #8       4.414   -0.049    0.015   -0.064    3.615  3.938  0.068 
 C11 #15    C5 #9       3.100    0.526    1.166   -0.640    0.000  3.938  0.068 
 C11 #15    C7 #11      3.831   -0.054    0.145   -0.199   -1.597  4.075  0.067 
 C11 #15    C8 #12      4.305   -0.060    0.033   -0.093   -5.933  4.075  0.067 
 C11 #15    C9 #13      3.802   -0.065    0.106   -0.170    2.412  3.938  0.068 
 C12 #16    C5 #9       4.272   -0.056    0.024   -0.080    0.000  3.938  0.068 
 C12 #16    C6 #10      3.807   -0.065    0.104   -0.169    0.000  3.938  0.068 
 C12 #16    C9 #13      4.433   -0.048    0.014   -0.062    0.000  3.938  0.068 
 C12 #16    C10 #14     3.095    0.540    1.187   -0.647    0.000  3.938  0.068 
 C13 #17    N3 #4       3.842   -0.066    0.111   -0.177    0.000  3.984  0.070 
 C13 #17    C10 #14     4.461   -0.046    0.013   -0.060    0.000  3.938  0.068 
 H2 #18     C2 #6       2.817    0.435    0.772   -0.337    0.000  3.793  0.025 
 H2 #18     C3 #7       3.028    0.151    0.363   -0.212    0.000  3.793  0.025 
 H2 #18     C4 #8       2.752    0.335    0.654   -0.319    0.000  3.599  0.028 
 H2 #18     C8 #12      3.142    0.074    0.241   -0.167    0.000  3.793  0.025 
 H2 #18     C9 #13      3.554   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H2 #18     C10 #14     2.827    0.226    0.495   -0.269    0.000  3.599  0.028 
 H2 #18     C11 #15     2.563    0.821    1.325   -0.504    0.000  3.599  0.028 
 H3 #19     N1 #2       2.640    0.279    0.605   -0.326  -10.469  3.368  0.034 
 H3 #19     C1 #5       3.917   -0.024    0.016   -0.040    5.802  3.793  0.025 
 H3 #19     C2 #6       2.697    0.730    1.174   -0.445    2.464  3.793  0.025 
 H3 #19     C3 #7       4.034   -0.022    0.011   -0.033   -1.708  3.793  0.025 
 H3 #19     C6 #10      3.527   -0.028    0.036   -0.064    4.263  3.599  0.028 
 H3 #19     C10 #14     3.493   -0.027    0.041   -0.068    2.847  3.599  0.028 
 H4 #20     S1 #1       2.802   -0.030    0.029   -0.059   -2.795  2.793  0.030 
 H5 #21     N1 #2       2.503   -0.018    0.017   -0.035  -22.058  2.494  0.018 
 H6 #22     S1 #1       3.002    0.538    1.047   -0.509    0.000  3.929  0.044 
 H6 #22     C2 #6       3.341    0.006    0.118   -0.112    0.000  3.793  0.025 
 H6 #22     C6 #10      3.495   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H6 #22     C7 #11      3.903   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H7 #23     S1 #1       3.188    0.206    0.552   -0.346    0.000  3.929  0.044 
 H7 #23     C2 #6       3.150    0.070    0.234   -0.164    0.000  3.793  0.025 
 H7 #23     C6 #10      2.918    0.131    0.351   -0.219    0.000  3.599  0.028 
 H7 #23     C7 #11      3.579   -0.021    0.051   -0.072    0.000  3.793  0.025 
 H7 #23     H2 #18      2.689   -0.008    0.075   -0.083    0.000  2.970  0.022 
 H8 #24     S1 #1       4.355   -0.034    0.012   -0.045    0.000  3.929  0.044 
 H8 #24     N3 #4       2.783    0.368    0.699   -0.331    0.000  3.667  0.028 
 H8 #24     C2 #6       3.096    0.101    0.285   -0.184    0.000  3.793  0.025 
 H8 #24     C3 #7       2.844    0.384    0.701   -0.317    0.000  3.793  0.025 
 H8 #24     C7 #11      2.750    0.583    0.975   -0.393    0.000  3.793  0.025 
 H8 #24     C8 #12      3.654   -0.023    0.039   -0.063    0.000  3.793  0.025 
 H8 #24     C11 #15     3.603   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H8 #24     H2 #18      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H8 #24     H6 #22      2.409    0.100    0.267   -0.168    0.000  2.970  0.022 
 H8 #24     H7 #23      3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9 #25     N3 #4       2.729    0.478    0.854   -0.376    0.000  3.667  0.028 
 H9 #25     C2 #6       3.896   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H9 #25     C3 #7       3.390   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H9 #25     C7 #11      3.500   -0.016    0.067   -0.083    0.000  3.793  0.025 
 H9 #25     C11 #15     2.790    0.276    0.569   -0.293    0.000  3.599  0.028 
 H9 #25     C12 #16     3.833   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H9 #25     H2 #18      2.590    0.012    0.117   -0.105    0.000  2.970  0.022 
 H9 #25     H6 #22      2.523    0.034    0.159   -0.124    0.000  2.970  0.022 
 H9 #25     H7 #23      2.393    0.113    0.288   -0.175    0.000  2.970  0.022 
 H10 #26    N3 #4       3.429   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H10 #26    C6 #10      3.868   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H10 #26    C7 #11      3.267    0.024    0.154   -0.130    0.000  3.793  0.025 
 H10 #26    H3 #19      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H11 #27    N3 #4       2.868    0.238    0.511   -0.273    0.000  3.667  0.028 
 H11 #27    C6 #10      3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H11 #27    C7 #11      3.080    0.112    0.302   -0.190    0.000  3.793  0.025 
 H11 #27    H3 #19      2.649   -0.001    0.089   -0.091    0.000  2.970  0.022 
 H12 #28    C6 #10      2.706    0.423    0.779   -0.356    0.000  3.599  0.028 
 H12 #28    C7 #11      3.054    0.130    0.331   -0.200    0.000  3.793  0.025 
 H12 #28    C8 #12      2.868    0.343    0.643   -0.300    0.000  3.793  0.025 
 H12 #28    C11 #15     2.679    0.481    0.860   -0.379    0.000  3.599  0.028 
 H12 #28    C12 #16     3.561   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H12 #28    H2 #18      2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H12 #28    H10 #26     2.400    0.107    0.279   -0.172    0.000  2.970  0.022 
 H12 #28    H11 #27     3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H13 #29    C6 #10      3.406   -0.024    0.056   -0.081    0.000  3.599  0.028 
 H13 #29    C7 #11      3.856   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H13 #29    C8 #12      3.419   -0.007    0.090   -0.097    0.000  3.793  0.025 
 H13 #29    C11 #15     2.651    0.551    0.958   -0.406    0.000  3.599  0.028 
 H13 #29    C12 #16     2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H13 #29    H10 #26     2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H13 #29    H11 #27     2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H14 #30    C4 #8       3.894   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H14 #30    C5 #9       2.692    0.452    0.819   -0.368    0.000  3.599  0.028 
 H14 #30    C6 #10      2.587    0.738    1.212   -0.474    0.000  3.599  0.028 
 H14 #30    C10 #14     3.365   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H14 #30    C13 #17     2.671    0.502    0.889   -0.387    0.000  3.599  0.028 
 H14 #30    H2 #18      2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H14 #30    H9 #25      2.052    0.879    1.348   -0.470    0.000  2.970  0.022 
 H15 #31    C5 #9       3.748   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H15 #31    C6 #10      2.847    0.201    0.458   -0.257    0.000  3.599  0.028 
 H15 #31    C10 #14     2.579    0.765    1.249   -0.484    0.000  3.599  0.028 
 H15 #31    C13 #17     2.778    0.294    0.595   -0.301    0.000  3.599  0.028 
 H15 #31    H2 #18      2.537    0.029    0.149   -0.120    0.000  2.970  0.022 
 H15 #31    H12 #28     2.372    0.132    0.318   -0.186    0.000  2.970  0.022 
 H15 #31    H13 #29     2.833   -0.020    0.039   -0.059    0.000  2.970  0.022 
 H16 #32    N3 #4       2.805    0.330    0.645   -0.315    0.000  3.667  0.028 
 H16 #32    C10 #14     2.845    0.203    0.461   -0.258    0.000  3.599  0.028 
 H16 #32    H13 #29     2.153    0.513    0.858   -0.345    0.000  2.970  0.022 
 H16 #32    H14 #30     3.051   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H16 #32    H15 #31     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H17 #33    N3 #4       2.718    0.502    0.886   -0.385    0.000  3.667  0.028 
 H17 #33    C10 #14     3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H17 #33    H14 #30     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H17 #33    H15 #31     3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H18 #34    C11 #15     3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H18 #34    H16 #32     2.454    0.069    0.218   -0.149    0.000  2.970  0.022 
 H18 #34    H17 #33     2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H19 #35    C11 #15     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H19 #35    H14 #30     2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H19 #35    H15 #31     3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H19 #35    H16 #32     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H19 #35    H17 #33     2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 H20 #36    C11 #15     2.782    0.288    0.586   -0.298    0.000  3.599  0.028 
 H20 #36    H14 #30     3.021   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H20 #36    H15 #31     2.586    0.013    0.119   -0.106    0.000  2.970  0.022 
 H20 #36    H16 #32     2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H20 #36    H17 #33     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SOPZEC

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    O1 #3         7    N1 #4        42
 N2 #5        42    C1 #6        30    C2 #7        30    C3 #8         2
 C4 #9         4    C5 #10        4    C6 #11        2    C7 #12        3
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      O1 #3       O=CR   N1 #4       NSP 
 N2 #5       NSP    C1 #6       CE4R   C2 #7       CE4R   C3 #8       C=C 
 C4 #9       CSP    C5 #10      CSP    C6 #11      C=C    C7 #12      C=OR
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.140    S2 #2     -0.140    O1 #3     -0.570    N1 #4     -0.557
 N2 #5     -0.557    C1 #6      0.109    C2 #7      0.109    C3 #8      0.161
 C4 #9      0.492    C5 #10     0.492    C6 #11    -0.105    C7 #12     0.495
 C8 #13     0.061    H1 #14     0.150    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.45857
 
 Bond Stretching          0.75513
 Angle Bending            5.81460
 Out-of-Plane Bending     0.02009
 Stretch-Bend            -0.41907
 Bond Torsion
     Rotatable Bonds     -0.41885
     Ring Bonds           0.00054
     Total Torsion       -0.41831
 Nonbonded
     vdW Repulsion       22.96856
     vdW Attraction     -14.44353
     Net vdW              8.52503
 Electrostatic          -27.73604
 
     RMS gradient =  1.67E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #6         15   30     0      1.749    1.731    0.018     0.085     3.750
 S1 #1      C2 #7         15   30     0      1.745    1.731    0.014     0.050     3.750
 S2 #2      C1 #6         15   30     0      1.738    1.731    0.007     0.013     3.750
 S2 #2      C2 #7         15   30     0      1.743    1.731    0.012     0.037     3.750
 O1 #3      C7 #12         7    3     0      1.226    1.222    0.004     0.018    12.950
 N1 #4      C4 #9         42    4     0      1.161    1.160    0.001     0.000    16.582
 N2 #5      C5 #10        42    4     0      1.160    1.160    0.000     0.000    16.582
 C1 #6      C6 #11        30    2     0      1.339    1.331    0.008     0.034     8.166
 C2 #7      C3 #8         30    2     0      1.351    1.331    0.020     0.224     8.166
 C3 #8      C4 #9          2    4     1      1.428    1.415    0.013     0.072     5.657
 C3 #8      C5 #10         2    4     1      1.428    1.415    0.013     0.072     5.657
 C6 #11     C7 #12         2    3     1      1.484    1.468    0.016     0.079     4.565
 C6 #11     H1 #14         2    5     0      1.083    1.083    0.000     0.000     5.170
 C7 #12     C8 #13         3    1     0      1.508    1.492    0.016     0.070     4.190
 C8 #13     H2 #15         1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #13     H3 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #13     H4 #17         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.7551


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    30   15   30    4      80.470     79.546      0.924      0.032      1.732
 C1   S2 #2      C2    30   15   30    4      80.840     79.546      1.294      0.063      1.732
 S1   C1 #6      S2    15   30   15    4      99.354    101.359     -2.005      0.111      1.239
 S1   C1 #6      C6    15   30    2    0     126.498    130.439     -3.941      0.282      0.805
 S2   C1 #6      C6    15   30    2    0     134.147    130.439      3.708      0.236      0.805
 S1   C2 #7      S2    15   30   15    4      99.332    101.359     -2.027      0.113      1.239
 S1   C2 #7      C3    15   30    2    0     130.303    130.439     -0.136      0.000      0.805
 S2   C2 #7      C3    15   30    2    0     130.365    130.439     -0.074      0.000      0.805
 C2   C3 #8      C4    30    2    4    1     122.360    126.938     -4.578      0.388      0.819
 C2   C3 #8      C5    30    2    4    1     122.655    126.938     -4.283      0.339      0.819
 C4   C3 #8      C5     4    2    4    2     114.986    124.158     -9.172      1.633      0.832
 N1   C4 #9      C3    42    4    2    1     179.580    180.000     -0.420      0.002      0.474
 N2   C5 #10     C3    42    4    2    1     179.598    180.000     -0.402      0.002      0.474
 C1   C6 #11     C7    30    2    3    1     122.256    112.209     10.047      2.109      1.025
 C1   C6 #11     H1    30    2    5    0     120.281    120.000      0.281      0.001      0.572
 C7   C6 #11     H1     3    2    5    1     117.463    117.291      0.172      0.000      0.487
 O1   C7 #12     C6     7    3    2    1     123.271    122.623      0.648      0.009      0.936
 O1   C7 #12     C8     7    3    1    0     120.504    124.410     -3.906      0.322      0.938
 C6   C7 #12     C8     2    3    1    1     116.204    116.853     -0.649      0.010      1.106
 C7   C8 #13     H2     3    1    5    0     111.150    108.385      2.765      0.107      0.650
 C7   C8 #13     H3     3    1    5    0     109.369    108.385      0.984      0.014      0.650
 C7   C8 #13     H4     3    1    5    0     109.189    108.385      0.804      0.009      0.650
 H2   C8 #13     H3     5    1    5    0     109.565    108.836      0.729      0.006      0.516
 H2   C8 #13     H4     5    1    5    0     107.705    108.836     -1.131      0.015      0.516
 H3   C8 #13     H4     5    1    5    0     109.840    108.836      1.004      0.011      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.8146


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2    30   15   30    4      80.470      0.924      0.018      0.013      0.300
 C2   S1 #1      C1    30   15   30    4      80.470      0.924      0.014      0.010      0.300
 C1   S2 #2      C2    30   15   30    4      80.840      1.294      0.007      0.007      0.300
 C2   S2 #2      C1    30   15   30    4      80.840      1.294      0.012      0.011      0.300
 S1   C1 #6      S2    15   30   15    4      99.354     -2.005      0.018     -0.046      0.500
 S2   C1 #6      S1    15   30   15    4      99.354     -2.005      0.007     -0.017      0.500
 S1   C1 #6      C6    15   30    2    0     126.498     -3.941      0.018     -0.090      0.500
 C6   C1 #6      S1     2   30   15    0     126.498     -3.941      0.008     -0.023      0.300
 S2   C1 #6      C6    15   30    2    0     134.147      3.708      0.007      0.032      0.500
 C6   C1 #6      S2     2   30   15    0     134.147      3.708      0.008      0.022      0.300
 S1   C2 #7      S2    15   30   15    4      99.332     -2.027      0.014     -0.035      0.500
 S2   C2 #7      S1    15   30   15    4      99.332     -2.027      0.012     -0.030      0.500
 S1   C2 #7      C3    15   30    2    0     130.303     -0.136      0.014     -0.002      0.500
 C3   C2 #7      S1     2   30   15    0     130.303     -0.136      0.020     -0.002      0.300
 S2   C2 #7      C3    15   30    2    0     130.365     -0.074      0.012     -0.001      0.500
 C3   C2 #7      S2     2   30   15    0     130.365     -0.074      0.020     -0.001      0.300
 C2   C3 #8      C4    30    2    4    1     122.360     -4.578      0.020     -0.069      0.300
 C4   C3 #8      C2     4    2   30    1     122.360     -4.578      0.013     -0.046      0.300
 C2   C3 #8      C5    30    2    4    1     122.655     -4.283      0.020     -0.064      0.300
 C5   C3 #8      C2     4    2   30    1     122.655     -4.283      0.013     -0.043      0.300
 C4   C3 #8      C5     4    2    4    3     114.986     -9.172      0.013     -0.093      0.300
 C5   C3 #8      C4     4    2    4    3     114.986     -9.172      0.013     -0.093      0.300
 C1   C6 #11     C7    30    2    3    1     122.256     10.047      0.008      0.058      0.300
 C7   C6 #11     C1     3    2   30    1     122.256     10.047      0.016      0.119      0.300
 C1   C6 #11     H1    30    2    5    0     120.281      0.281      0.008      0.002      0.300
 H1   C6 #11     C1     5    2   30    0     120.281      0.281      0.000      0.000      0.100
 C7   C6 #11     H1     3    2    5    1     117.463      0.172      0.016      0.002      0.264
 H1   C6 #11     C7     5    2    3    1     117.463      0.172      0.000      0.000      0.156
 O1   C7 #12     C6     7    3    2    1     123.271      0.648      0.004      0.006      0.794
 C6   C7 #12     O1     2    3    7    1     123.271      0.648      0.016      0.005      0.214
 O1   C7 #12     C8     7    3    1    0     120.504     -3.906      0.004     -0.037      0.856
 C8   C7 #12     O1     1    3    7    0     120.504     -3.906      0.016     -0.023      0.154
 C6   C7 #12     C8     2    3    1    2     116.204     -0.649      0.016     -0.011      0.409
 C8   C7 #12     C6     1    3    2    2     116.204     -0.649      0.016     -0.006      0.246
 C7   C8 #13     H2     3    1    5    0     111.150      2.765      0.016      0.017      0.157
 H2   C8 #13     C7     5    1    3    0     111.150      2.765      0.001      0.000      0.115
 C7   C8 #13     H3     3    1    5    0     109.369      0.984      0.016      0.006      0.157
 H3   C8 #13     C7     5    1    3    0     109.369      0.984      0.000      0.000      0.115
 C7   C8 #13     H4     3    1    5    0     109.189      0.804      0.016      0.005      0.157
 H4   C8 #13     C7     5    1    3    0     109.189      0.804      0.001      0.000      0.115
 H2   C8 #13     H3     5    1    5    0     109.565      0.729      0.001      0.000      0.115
 H3   C8 #13     H2     5    1    5    0     109.565      0.729      0.000      0.000      0.115
 H2   C8 #13     H4     5    1    5    0     107.705     -1.131      0.001      0.000      0.115
 H4   C8 #13     H2     5    1    5    0     107.705     -1.131      0.001      0.000      0.115
 H3   C8 #13     H4     5    1    5    0     109.840      1.004      0.000      0.000      0.115
 H4   C8 #13     H3     5    1    5    0     109.840      1.004      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4191


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   C6 #11        15 30 15  2        -0.184       0.000      0.010
 S1   C1   C6   S2 #2         15 30  2 15         0.225       0.000      0.010
 S2   C1   C6   S1 #1         15 30  2 15        -0.253       0.000      0.010
 S1   C2   S2   C3 #8         15 30 15  2         0.000       0.000      0.010
 S1   C2   C3   S2 #2         15 30  2 15         0.000       0.000      0.010
 S2   C2   C3   S1 #1         15 30  2 15         0.000       0.000      0.010
 C2   C3   C4   C5 #10        30  2  4  4         0.000       0.000      0.020
 C2   C3   C5   C4 #9         30  2  4  4         0.000       0.000      0.020
 C4   C3   C5   C2 #7          4  2  4 30         0.000       0.000      0.020
 C1   C6   C7   H1 #14        30  2  3  5         0.073       0.000      0.012
 C1   C6   H1   C7 #12        30  2  5  3        -0.072       0.000      0.012
 C7   C6   H1   C1 #6          3  2  5 30         0.070       0.000      0.012
 O1   C7   C6   C8 #13         7  3  2  1        -1.536       0.007      0.138
 O1   C7   C8   C6 #11         7  3  1  2         1.490       0.007      0.138
 C6   C7   C8   O1 #3          2  3  1  7        -1.431       0.006      0.138

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0201


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #6      S2 #2      C2       15  30  15  30     4      -0.451     0.000   0.000   1.423   0.000
 S1   C1 #6      C6 #11     C7       15  30   2   3     0     179.874     0.000   0.000  12.000   0.000
 S1   C1 #6      C6 #11     H1       15  30   2   5     0      -0.041     0.000   0.000  12.000   0.000
 S1   C2 #7      S2 #2      C1       15  30  15  30     4       0.452     0.000   0.000   1.423   0.000
 S1   C2 #7      C3 #8      C4       15  30   2   4     0      -0.030     0.000   0.000  12.000   0.000
 S1   C2 #7      C3 #8      C5       15  30   2   4     0     179.952     0.000   0.000  12.000   0.000
 S2   C1 #6      S1 #1      C2       15  30  15  30     4       0.451     0.000   0.000   1.423   0.000
 S2   C1 #6      C6 #11     C7       15  30   2   3     0      -0.440     0.001   0.000  12.000   0.000
 S2   C1 #6      C6 #11     H1       15  30   2   5     0     179.644     0.000   0.000  12.000   0.000
 S2   C2 #7      S1 #1      C1       15  30  15  30     4      -0.450     0.000   0.000   1.423   0.000
 S2   C2 #7      C3 #8      C4       15  30   2   4     0    -179.974     0.000   0.000  12.000   0.000
 S2   C2 #7      C3 #8      C5       15  30   2   4     0       0.007     0.000   0.000  12.000   0.000
 O1   C7 #12     C6 #11     C1        7   3   2  30     1      -4.474     0.015   0.000   2.500   0.000
 O1   C7 #12     C6 #11     H1        7   3   2   5     1     175.444     0.013   0.000   2.046   0.000
 O1   C7 #12     C8 #13     H2        7   3   1   5     0     156.259    -0.096   0.659  -1.407   0.308
 O1   C7 #12     C8 #13     H3        7   3   1   5     0     -82.636    -0.916   0.659  -1.407   0.308
 O1   C7 #12     C8 #13     H4        7   3   1   5     0      37.580     0.162   0.659  -1.407   0.308
 C1   S1 #1      C2 #7      C3       30  15  30   2     0     179.593     0.000   0.000   1.423   0.000
 C1   S2 #2      C2 #7      C3       30  15  30   2     0    -179.591     0.000   0.000   1.423   0.000
 C1   C6 #11     C7 #12     C8       30   2   3   1     1     177.238     0.006   0.000   2.500   0.000
 C2   S1 #1      C1 #6      C6       30  15  30   2     0    -179.777     0.000   0.000   1.423   0.000
 C2   S2 #2      C1 #6      C6       30  15  30   2     0     179.805     0.000   0.000   1.423   0.000
 C6   C7 #12     C8 #13     H2        2   3   1   5     2     -25.402     0.071   0.000   0.000   0.115
 C6   C7 #12     C8 #13     H3        2   3   1   5     2      95.702     0.074   0.000   0.000   0.115
 C6   C7 #12     C8 #13     H4        2   3   1   5     2    -144.081     0.075   0.000   0.000   0.115
 C8   C7 #12     C6 #11     H1        1   3   2   5     1      -2.845     0.175   0.213   1.728  -0.042

   TOTAL TORSION STRAIN ENERGY =    -0.4183


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -19.630     8.525    22.969   -14.444   -27.736    -0.419

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S1 #1       4.622   -0.074    0.019   -0.093    5.672  4.040  0.113 
 O1 #3      S2 #2       3.051    1.600    2.987   -1.387    8.546  4.040  0.113 
 N1 #4      S1 #1       3.953   -0.114    0.250   -0.364    6.470  4.162  0.130 
 N2 #5      S2 #2       3.975   -0.118    0.233   -0.351    6.435  4.162  0.130 
 N2 #5      N1 #4       4.367   -0.052    0.016   -0.068   23.334  3.890  0.072 
 C1 #6      O1 #3       2.874    1.247    2.147   -0.900   -5.292  3.916  0.061 
 C2 #7      N1 #4       3.500    0.061    0.415   -0.354   -4.260  4.055  0.068 
 C2 #7      N2 #5       3.510    0.055    0.402   -0.347   -4.248  4.055  0.068 
 C3 #8      C1 #6       3.608    0.070    0.431   -0.361    1.195  4.193  0.068 
 C4 #9      S1 #1       3.246    1.717    3.285   -1.568   -5.205  4.268  0.133 
 C4 #9      S2 #2       4.117   -0.127    0.211   -0.337   -4.118  4.268  0.133 
 C4 #9      N2 #5       3.442    0.093    0.476   -0.383  -19.554  4.032  0.068 
 C4 #9      C1 #6       4.537   -0.055    0.023   -0.078    3.883  4.174  0.068 
 C5 #10     S1 #1       4.121   -0.127    0.208   -0.335   -4.114  4.268  0.133 
 C5 #10     S2 #2       3.253    1.671    3.219   -1.548   -5.195  4.268  0.133 
 C5 #10     N1 #4       3.448    0.088    0.466   -0.378  -19.519  4.032  0.068 
 C5 #10     C1 #6       4.539   -0.055    0.023   -0.078    3.881  4.174  0.068 
 C6 #11     C2 #7       3.594    0.081    0.451   -0.370   -0.779  4.193  0.068 
 C7 #12     S1 #1       4.139   -0.129    0.155   -0.284   -4.116  4.198  0.129 
 C7 #12     S2 #2       3.341    0.840    1.979   -1.139   -5.086  4.198  0.129 
 C7 #12     C2 #7       4.602   -0.048    0.015   -0.062    3.848  4.095  0.067 
 C8 #13     S2 #2       4.841   -0.079    0.019   -0.098   -0.580  4.180  0.128 
 C8 #13     C1 #6       3.791   -0.048    0.165   -0.213    0.431  4.075  0.067 
 H1 #14     S1 #1       2.963    0.645    1.199   -0.554   -1.736  3.929  0.044 
 H1 #14     S2 #2       3.787   -0.042    0.071   -0.113   -1.363  3.929  0.044 
 H1 #14     O1 #3       3.316   -0.036    0.031   -0.067   -6.327  3.280  0.036 
 H1 #14     C8 #13      2.678    0.484    0.864   -0.380    0.835  3.599  0.028 
 H2 #15     O1 #3       3.241   -0.036    0.042   -0.078    0.000  3.280  0.036 
 H2 #15     C1 #6       3.945   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H2 #15     C6 #11      2.627    0.975    1.502   -0.527    0.000  3.793  0.025 
 H2 #15     H1 #14      2.356    0.147    0.341   -0.194    0.000  2.970  0.022 
 H3 #16     O1 #3       2.848    0.025    0.206   -0.181    0.000  3.280  0.036 
 H3 #16     C6 #11      3.080    0.112    0.302   -0.190    0.000  3.793  0.025 
 H3 #16     H1 #14      3.134   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H4 #17     O1 #3       2.579    0.286    0.630   -0.344    0.000  3.280  0.036 
 H4 #17     C6 #11      3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SORBIK

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    O1 #3        32    O2 #4        32
 N1 #5        45    N2 #6        39    N3 #7        65    N4 #8        66
 C1 #9        37    C2 #10       37    C3 #11       37    C4 #12       37
 C5 #13       37    C6 #14       37    C7 #15       63    C8 #16       64
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     O1 #3       O2N    O2 #4       O2N 
 N1 #5       NO2    N2 #6       NPYL   N3 #7       N5A    N4 #8       N5B 
 C1 #9       CB     C2 #10      CB     C3 #11      CB     C4 #12      CB  
 C5 #13      CB     C6 #14      CB     C7 #15      C5A    C8 #16      C5B 
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.124    CL2 #2    -0.123    O1 #3     -0.520    O2 #4     -0.520
 N1 #5      0.907    N2 #6      0.593    N3 #7     -0.707    N4 #8     -0.565
 C1 #9      0.133    C2 #10    -0.150    C3 #11    -0.150    C4 #12    -0.023
 C5 #13    -0.150    C6 #14    -0.150    C7 #15     0.310    C8 #16     0.639
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    O1 #3      0.000    O2 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7      0.000    N4 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     77.59603
 
 Bond Stretching          3.50187
 Angle Bending           10.27212
 Out-of-Plane Bending     0.09079
 Stretch-Bend             1.08791
 Bond Torsion
     Rotatable Bonds      1.05143
     Ring Bonds           0.47851
     Total Torsion        1.52994
 Nonbonded
     vdW Repulsion       53.16703
     vdW Attraction     -25.75761
     Net vdW             27.40942
 Electrostatic           33.70398
 
     RMS gradient =  3.23E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C7 #15        12   63     0      1.701    1.718   -0.017     0.076     3.413
 CL2 #2     C8 #16        12   64     0      1.694    1.699   -0.005     0.006     3.649
 O1 #3      N1 #5         32   45     0      1.239    1.233    0.006     0.025     9.420
 O2 #4      N1 #5         32   45     0      1.239    1.233    0.006     0.023     9.420
 N1 #5      C1 #9         45   37     0      1.468    1.431    0.037     0.440     4.705
 N2 #6      N3 #7         39   65     0      1.364    1.339    0.025     0.244     5.513
 N2 #6      C4 #12        39   37     1      1.430    1.388    0.042     0.659     5.650
 N2 #6      C7 #15        39   63     0      1.383    1.364    0.019     0.154     6.301
 N3 #7      C8 #16        65   64     0      1.333    1.335   -0.002     0.002     8.258
 N4 #8      C7 #15        66   63     0      1.310    1.313   -0.003     0.007     8.326
 N4 #8      C8 #16        66   64     0      1.359    1.369   -0.010     0.036     4.456
 C1 #9      C2 #10        37   37     0      1.400    1.374    0.026     0.249     5.573
 C1 #9      C6 #14        37   37     0      1.397    1.374    0.023     0.198     5.573
 C2 #10     C3 #11        37   37     0      1.403    1.374    0.029     0.319     5.573
 C2 #10     H1 #17        37    5     0      1.089    1.084    0.005     0.011     5.306
 C3 #11     C4 #12        37   37     0      1.401    1.374    0.027     0.279     5.573
 C3 #11     H2 #18        37    5     0      1.084    1.084    0.000     0.000     5.306
 C4 #12     C5 #13        37   37     0      1.411    1.374    0.037     0.500     5.573
 C5 #13     C6 #14        37   37     0      1.399    1.374    0.025     0.248     5.573
 C5 #13     H3 #19        37    5     0      1.091    1.084    0.007     0.018     5.306
 C6 #14     H4 #20        37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     3.5019


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #5      O2    32   45   32    0     124.648    128.036     -3.388      0.378      1.467
 O1   N1 #5      C1    32   45   37    0     117.631    117.857     -0.226      0.001      1.298
 O2   N1 #5      C1    32   45   37    0     117.721    117.857     -0.136      0.001      1.298
 N3   N2 #6      C4    65   39   37    1     119.016    121.090     -2.074      0.103      1.080
 N3   N2 #6      C7    65   39   63    0     107.639    112.087     -4.448      0.574      1.284
 C4   N2 #6      C7    37   39   63    1     133.344    125.312      8.032      1.231      0.922
 N2   N3 #7      C8    39   65   64    0     102.734    101.550      1.184      0.053      1.738
 C7   N4 #8      C8    63   66   64    0     102.339    103.779     -1.440      0.055      1.206
 N1   C1 #9      C2    45   37   37    0     119.885    112.337      7.548      1.318      1.114
 N1   C1 #9      C6    45   37   37    0     119.915    112.337      7.578      1.328      1.114
 C2   C1 #9      C6    37   37   37    0     120.199    119.977      0.222      0.001      0.669
 C1   C2 #10     C3    37   37   37    0     120.074    119.977      0.097      0.000      0.669
 C1   C2 #10     H1    37   37    5    0     121.008    120.571      0.437      0.002      0.563
 C3   C2 #10     H1    37   37    5    0     118.916    120.571     -1.655      0.034      0.563
 C2   C3 #11     C4    37   37   37    0     120.524    119.977      0.547      0.004      0.669
 C2   C3 #11     H2    37   37    5    0     116.211    120.571     -4.360      0.242      0.563
 C4   C3 #11     H2    37   37    5    0     123.224    120.571      2.653      0.085      0.563
 N2   C4 #12     C3    39   37   37    1     123.057    114.622      8.435      1.582      1.078
 N2   C4 #12     C5    39   37   37    1     118.340    114.622      3.718      0.318      1.078
 C3   C4 #12     C5    37   37   37    0     118.589    119.977     -1.388      0.029      0.669
 C4   C5 #13     C6    37   37   37    0     121.143    119.977      1.166      0.020      0.669
 C4   C5 #13     H3    37   37    5    0     121.090    120.571      0.519      0.003      0.563
 C6   C5 #13     H3    37   37    5    0     117.764    120.571     -2.807      0.099      0.563
 C1   C6 #14     C5    37   37   37    0     119.458    119.977     -0.519      0.004      0.669
 C1   C6 #14     H4    37   37    5    0     121.448    120.571      0.877      0.009      0.563
 C5   C6 #14     H4    37   37    5    0     119.094    120.571     -1.477      0.027      0.563
 CL1  C7 #15     N2    12   63   39    0     125.468    114.439     11.029      2.735      1.111
 CL1  C7 #15     N4    12   63   66    0     122.786    122.280      0.506      0.005      0.980
 N2   C7 #15     N4    39   63   66    0     111.497    110.865      0.632      0.009      1.012
 CL2  C8 #16     N3    12   64   65    0     120.600    120.198      0.402      0.004      1.020
 CL2  C8 #16     N4    12   64   66    0     123.714    122.900      0.814      0.014      0.971
 N3   C8 #16     N4    65   64   66    0     115.680    115.369      0.311      0.002      1.055

     TOTAL ANGLE STRAIN ENERGY =    10.2721


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #5      O2    32   45   32    0     124.648     -3.388      0.006     -0.016      0.300
 O2   N1 #5      O1    32   45   32    0     124.648     -3.388      0.006     -0.015      0.300
 O1   N1 #5      C1    32   45   37    0     117.631     -0.226      0.006     -0.001      0.300
 C1   N1 #5      O1    37   45   32    0     117.631     -0.226      0.037     -0.006      0.300
 O2   N1 #5      C1    32   45   37    0     117.721     -0.136      0.006     -0.001      0.300
 C1   N1 #5      O2    37   45   32    0     117.721     -0.136      0.037     -0.004      0.300
 N3   N2 #6      C4    65   39   37    1     119.016     -2.074      0.025     -0.040      0.300
 C4   N2 #6      N3    37   39   65    1     119.016     -2.074      0.042     -0.066      0.300
 N3   N2 #6      C7    65   39   63    0     107.639     -4.448      0.025     -0.144      0.506
 C7   N2 #6      N3    63   39   65    0     107.639     -4.448      0.019     -0.156      0.741
 C4   N2 #6      C7    37   39   63    1     133.344      8.032      0.042      0.254      0.300
 C7   N2 #6      C4    63   39   37    1     133.344      8.032      0.019      0.114      0.300
 N2   N3 #7      C8    39   65   64    0     102.734      1.184      0.025      0.040      0.528
 C8   N3 #7      N2    64   65   39    0     102.734      1.184     -0.002     -0.003      0.644
 C7   N4 #8      C8    63   66   64    0     102.339     -1.440     -0.003      0.003      0.213
 C8   N4 #8      C7    64   66   63    0     102.339     -1.440     -0.010     -0.007     -0.173
 N1   C1 #9      C2    45   37   37    0     119.885      7.548      0.037      0.213      0.300
 C2   C1 #9      N1    37   37   45    0     119.885      7.548      0.026      0.145      0.300
 N1   C1 #9      C6    45   37   37    0     119.915      7.578      0.037      0.214      0.300
 C6   C1 #9      N1    37   37   45    0     119.915      7.578      0.023      0.130      0.300
 C2   C1 #9      C6    37   37   37    0     120.199      0.222      0.026     -0.006     -0.411
 C6   C1 #9      C2    37   37   37    0     120.199      0.222      0.023     -0.005     -0.411
 C1   C2 #10     C3    37   37   37    0     120.074      0.097      0.026     -0.003     -0.411
 C3   C2 #10     C1    37   37   37    0     120.074      0.097      0.029     -0.003     -0.411
 C1   C2 #10     H1    37   37    5    0     121.008      0.437      0.026      0.007      0.250
 H1   C2 #10     C1     5   37   37    0     121.008      0.437      0.005      0.002      0.279
 C3   C2 #10     H1    37   37    5    0     118.916     -1.655      0.029     -0.030      0.250
 H1   C2 #10     C3     5   37   37    0     118.916     -1.655      0.005     -0.006      0.279
 C2   C3 #11     C4    37   37   37    0     120.524      0.547      0.029     -0.016     -0.411
 C4   C3 #11     C2    37   37   37    0     120.524      0.547      0.027     -0.015     -0.411
 C2   C3 #11     H2    37   37    5    0     116.211     -4.360      0.029     -0.079      0.250
 H2   C3 #11     C2     5   37   37    0     116.211     -4.360      0.000      0.000      0.279
 C4   C3 #11     H2    37   37    5    0     123.224      2.653      0.027      0.045      0.250
 H2   C3 #11     C4     5   37   37    0     123.224      2.653      0.000      0.000      0.279
 N2   C4 #12     C3    39   37   37    2     123.057      8.435      0.042      0.267      0.300
 C3   C4 #12     N2    37   37   39    2     123.057      8.435      0.027      0.172      0.300
 N2   C4 #12     C5    39   37   37    2     118.340      3.718      0.042      0.118      0.300
 C5   C4 #12     N2    37   37   39    2     118.340      3.718      0.037      0.103      0.300
 C3   C4 #12     C5    37   37   37    0     118.589     -1.388      0.027      0.039     -0.411
 C5   C4 #12     C3    37   37   37    0     118.589     -1.388      0.037      0.052     -0.411
 C4   C5 #13     C6    37   37   37    0     121.143      1.166      0.037     -0.044     -0.411
 C6   C5 #13     C4    37   37   37    0     121.143      1.166      0.025     -0.031     -0.411
 C4   C5 #13     H3    37   37    5    0     121.090      0.519      0.037      0.012      0.250
 H3   C5 #13     C4     5   37   37    0     121.090      0.519      0.007      0.002      0.279
 C6   C5 #13     H3    37   37    5    0     117.764     -2.807      0.025     -0.045      0.250
 H3   C5 #13     C6     5   37   37    0     117.764     -2.807      0.007     -0.014      0.279
 C1   C6 #14     C5    37   37   37    0     119.458     -0.519      0.023      0.012     -0.411
 C5   C6 #14     C1    37   37   37    0     119.458     -0.519      0.025      0.014     -0.411
 C1   C6 #14     H4    37   37    5    0     121.448      0.877      0.023      0.013      0.250
 H4   C6 #14     C1     5   37   37    0     121.448      0.877      0.005      0.003      0.279
 C5   C6 #14     H4    37   37    5    0     119.094     -1.477      0.025     -0.024      0.250
 H4   C6 #14     C5     5   37   37    0     119.094     -1.477      0.005     -0.005      0.279
 CL1  C7 #15     N2    12   63   39    0     125.468     11.029     -0.017     -0.240      0.500
 N2   C7 #15     CL1   39   63   12    0     125.468     11.029      0.019      0.156      0.300
 CL1  C7 #15     N4    12   63   66    0     122.786      0.506     -0.017     -0.011      0.500
 N4   C7 #15     CL1   66   63   12    0     122.786      0.506     -0.003     -0.001      0.300
 N2   C7 #15     N4    39   63   66    0     111.497      0.632      0.019      0.013      0.436
 N4   C7 #15     N2    66   63   39    0     111.497      0.632     -0.003     -0.003      0.525
 CL2  C8 #16     N3    12   64   65    0     120.600      0.402     -0.005     -0.002      0.500
 N3   C8 #16     CL2   65   64   12    0     120.600      0.402     -0.002     -0.001      0.300
 CL2  C8 #16     N4    12   64   66    0     123.714      0.814     -0.005     -0.005      0.500
 N4   C8 #16     CL2   66   64   12    0     123.714      0.814     -0.010     -0.006      0.300
 N3   C8 #16     N4    65   64   66    0     115.680      0.311     -0.002     -0.001      0.406
 N4   C8 #16     N3    66   64   65    0     115.680      0.311     -0.010     -0.001      0.066

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0879


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C1 #9         32 45 32 37         0.000       0.000      0.150
 O1   N1   C1   O2 #4         32 45 37 32         0.000       0.000      0.150
 O2   N1   C1   O1 #3         32 45 37 32         0.000       0.000      0.150
 N3   N2   C4   C7 #15        65 39 37 63         0.438       0.000      0.020
 N3   N2   C7   C4 #12        65 39 63 37        -0.402       0.000      0.020
 C4   N2   C7   N3 #7         37 39 63 65         0.526       0.000      0.020
 N1   C1   C2   C6 #14        45 37 37 37         0.368       0.000      0.035
 N1   C1   C6   C2 #10        45 37 37 37        -0.368       0.000      0.035
 C2   C1   C6   N1 #5         37 37 37 45         0.369       0.000      0.035
 C1   C2   C3   H1 #17        37 37 37  5        -0.512       0.000      0.015
 C1   C2   H1   C3 #11        37 37  5 37         0.517       0.000      0.015
 C3   C2   H1   C1 #9         37 37  5 37        -0.506       0.000      0.015
 C2   C3   C4   H2 #18        37 37 37  5        -2.005       0.001      0.015
 C2   C3   H2   C4 #12        37 37  5 37         1.925       0.001      0.015
 C4   C3   H2   C2 #10        37 37  5 37        -2.065       0.001      0.015
 N2   C4   C3   C5 #13        39 37 37 37        -1.216       0.001      0.035
 N2   C4   C5   C3 #11        39 37 37 37         1.158       0.001      0.035
 C3   C4   C5   N2 #6         37 37 37 39        -1.161       0.001      0.035
 C4   C5   C6   H3 #19        37 37 37  5         0.523       0.000      0.015
 C4   C5   H3   C6 #14        37 37  5 37        -0.522       0.000      0.015
 C6   C5   H3   C4 #12        37 37  5 37         0.506       0.000      0.015
 C1   C6   C5   H4 #20        37 37 37  5         0.065       0.000      0.015
 C1   C6   H4   C5 #13        37 37  5 37        -0.066       0.000      0.015
 C5   C6   H4   C1 #9         37 37  5 37         0.065       0.000      0.015
 CL1  C7   N2   N4 #8         12 63 39 66         5.224       0.030      0.050
 CL1  C7   N4   N2 #6         12 63 66 39        -5.061       0.028      0.050
 N2   C7   N4   CL1 #1        39 63 66 12         4.571       0.023      0.050
 CL2  C8   N3   N4 #8         12 64 65 66        -0.789       0.001      0.040
 CL2  C8   N4   N3 #7         12 64 66 65         0.816       0.001      0.040
 N3   C8   N4   CL2 #2        65 64 66 12        -0.753       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0908


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C7 #15     N2 #6      N3       12  63  39  65     0    -171.060     0.097   0.000   4.000   0.000
 CL1  C7 #15     N2 #6      C4       12  63  39  37     0       9.493     0.109   0.000   4.000   0.000
 CL1  C7 #15     N4 #8      C8       12  63  66  64     0     172.738     0.112   0.000   7.000   0.000
 CL2  C8 #16     N3 #7      N2       12  64  65  39     0    -178.592     0.004   0.000   7.000   0.000
 CL2  C8 #16     N4 #8      C7       12  64  66  63     0    -179.434     0.001   0.000   7.000   0.000
 O1   N1 #5      C1 #9      C2       32  45  37  37     0       0.237     0.000   0.000   1.800   0.000
 O1   N1 #5      C1 #9      C6       32  45  37  37     0    -179.339     0.000   0.000   1.800   0.000
 O2   N1 #5      C1 #9      C2       32  45  37  37     0    -179.720     0.000   0.000   1.800   0.000
 O2   N1 #5      C1 #9      C6       32  45  37  37     0       0.704     0.000   0.000   1.800   0.000
 N1   C1 #9      C2 #10     C3       45  37  37  37     0    -179.967     0.000   0.000   7.000   0.000
 N1   C1 #9      C2 #10     H1       45  37  37   5     0      -0.565     0.001   0.000   7.000   0.000
 N1   C1 #9      C6 #14     C5       45  37  37  37     0     179.926     0.000   0.000   7.000   0.000
 N1   C1 #9      C6 #14     H4       45  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 N2   N3 #7      C8 #16     N4       39  65  64  66     0       2.283     0.011   0.000   7.000   0.000
 N2   C4 #12     C3 #11     C2       39  37  37  37     0     179.867     0.000   0.000   7.000   0.000
 N2   C4 #12     C3 #11     H2       39  37  37   5     0       2.263     0.011   0.000   7.000   0.000
 N2   C4 #12     C5 #13     C6       39  37  37  37     0    -179.980     0.000   0.000   7.000   0.000
 N2   C4 #12     C5 #13     H3       39  37  37   5     0       0.630     0.001   0.000   7.000   0.000
 N2   C7 #15     N4 #8      C8       39  63  66  64     0      -1.822     0.007   0.000   7.000   0.000
 N3   N2 #6      C4 #12     C3       65  39  37  37     1    -166.952     0.306   0.000   6.000   0.000
 N3   N2 #6      C4 #12     C5       65  39  37  37     1      11.666     0.245   0.000   6.000   0.000
 N3   N2 #6      C7 #15     N4       65  39  63  66     0       3.324     0.013   0.000   4.000   0.000
 N3   C8 #16     N4 #8      C7       65  64  66  63     0      -0.339     0.000   0.000   7.000   0.000
 N4   C7 #15     N2 #6      C4       66  63  39  37     0    -176.123     0.018   0.000   4.000   0.000
 C1   C2 #10     C3 #11     C4       37  37  37  37     0      -0.426     0.000   0.000   7.000   0.000
 C1   C2 #10     C3 #11     H2       37  37  37   5     0     177.339     0.015   0.000   7.000   0.000
 C1   C6 #14     C5 #13     C4       37  37  37  37     0       0.505     0.001   0.000   7.000   0.000
 C1   C6 #14     C5 #13     H3       37  37  37   5     0     179.915     0.000   0.000   7.000   0.000
 C2   C1 #9      C6 #14     C5       37  37  37  37     0       0.351     0.000   0.000   7.000   0.000
 C2   C1 #9      C6 #14     H4       37  37  37   5     0    -179.573     0.000   0.000   7.000   0.000
 C2   C3 #11     C4 #12     C5       37  37  37  37     0       1.251     0.003   0.000   7.000   0.000
 C3   C2 #10     C1 #9      C6       37  37  37  37     0      -0.392     0.000   0.000   7.000   0.000
 C3   C4 #12     N2 #6      C7       37  37  39  63     1      12.446     0.279   0.000   6.000   0.000
 C3   C4 #12     C5 #13     C6       37  37  37  37     0      -1.299     0.004   0.000   7.000   0.000
 C3   C4 #12     C5 #13     H3       37  37  37   5     0     179.311     0.001   0.000   7.000   0.000
 C4   N2 #6      N3 #7      C8       37  39  65  64     0     176.350     0.016   0.000   4.000   0.000
 C4   C3 #11     C2 #10     H1       37  37  37   5     0    -179.841     0.000   0.000   7.000   0.000
 C4   C5 #13     C6 #14     H4       37  37  37   5     0    -179.569     0.000   0.000   7.000   0.000
 C5   C4 #12     N2 #6      C7       37  37  39  63     1    -168.936     0.221   0.000   6.000   0.000
 C5   C4 #12     C3 #11     H2       37  37  37   5     0    -176.352     0.028   0.000   7.000   0.000
 C6   C1 #9      C2 #10     H1       37  37  37   5     0     179.010     0.002   0.000   7.000   0.000
 C7   N2 #6      N3 #7      C8       63  39  65  64     0      -3.191     0.012   0.000   4.000   0.000
 H1   C2 #10     C3 #11     H2        5  37  37   5     0      -2.076     0.009   0.000   7.000   0.000
 H3   C5 #13     C6 #14     H4        5  37  37   5     0      -0.159     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.5299


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    62.165    27.409    53.167   -25.758    33.704     1.051

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      CL2 #2      3.743   -0.097    0.365   -0.461   -4.786  4.038  0.141 
 N3 #7      CL1 #1      3.862   -0.134    0.215   -0.348    5.580  3.995  0.139 
 C1 #9      N2 #6       4.245   -0.066    0.043   -0.109    6.094  4.095  0.069 
 C2 #10     CL1 #1      4.537   -0.108    0.042   -0.150    1.346  4.142  0.136 
 C2 #10     O1 #3       2.743    2.515    3.881   -1.366    6.956  3.955  0.064 
 C2 #10     O2 #4       3.585   -0.025    0.219   -0.244    5.344  3.955  0.064 
 C2 #10     N2 #6       3.764   -0.041    0.198   -0.239   -5.805  4.095  0.069 
 C3 #11     CL1 #1      3.243    1.154    2.487   -1.334    1.876  4.142  0.136 
 C3 #11     O1 #3       4.145   -0.059    0.035   -0.095    6.174  3.955  0.064 
 C3 #11     N1 #5       3.771   -0.038    0.207   -0.245   -8.868  4.115  0.069 
 C3 #11     N3 #7       3.700   -0.033    0.214   -0.247    7.041  4.055  0.068 
 C3 #11     N4 #8       4.405   -0.047    0.015   -0.062    6.321  3.955  0.063 
 C4 #12     CL1 #1      3.375    0.582    1.614   -1.033    0.207  4.142  0.136 
 C4 #12     CL2 #2      5.013   -0.067    0.011   -0.078    0.186  4.142  0.136 
 C4 #12     N1 #5       4.284   -0.065    0.041   -0.106   -1.598  4.115  0.069 
 C4 #12     N4 #8       3.631   -0.036    0.184   -0.220    0.880  3.955  0.063 
 C4 #12     C1 #9       2.816    3.678    5.444   -1.765   -0.266  4.193  0.068 
 C5 #13     CL1 #1      4.745   -0.089    0.023   -0.112    1.288  4.142  0.136 
 C5 #13     O2 #4       4.142   -0.060    0.035   -0.095    6.179  3.955  0.064 
 C5 #13     N1 #5       3.761   -0.035    0.214   -0.249   -8.891  4.115  0.069 
 C5 #13     N3 #7       2.773    3.072    4.648   -1.576    9.354  4.055  0.068 
 C5 #13     C2 #10      2.789    4.040    5.917   -1.876    1.974  4.193  0.068 
 C6 #14     O1 #3       3.583   -0.024    0.222   -0.245    5.348  3.955  0.064 
 C6 #14     O2 #4       2.744    2.507    3.871   -1.364    6.954  3.955  0.064 
 C6 #14     N2 #6       3.735   -0.033    0.218   -0.251   -5.849  4.095  0.069 
 C6 #14     N3 #7       4.169   -0.066    0.048   -0.113    8.345  4.055  0.068 
 C6 #14     C3 #11      2.805    3.819    5.628   -1.809    1.963  4.193  0.068 
 C7 #15     CL2 #2      3.726   -0.033    0.512   -0.544   -2.519  4.142  0.136 
 C7 #15     C2 #10      4.552   -0.056    0.023   -0.079   -3.361  4.193  0.068 
 C7 #15     C3 #11      3.157    1.005    1.858   -0.853   -3.617  4.193  0.068 
 C7 #15     C5 #13      3.781   -0.020    0.246   -0.266   -3.028  4.193  0.068 
 C8 #16     CL1 #1      3.732   -0.037    0.502   -0.539   -5.219  4.142  0.136 
 C8 #16     C3 #11      4.580   -0.054    0.022   -0.076   -6.874  4.193  0.068 
 C8 #16     C4 #12      3.469    0.211    0.676   -0.465   -1.040  4.193  0.068 
 C8 #16     C5 #13      4.072   -0.066    0.098   -0.164   -7.722  4.193  0.068 
 H1 #17     O1 #3       2.455    0.768    1.301   -0.533  -10.341  3.368  0.034 
 H1 #17     N1 #5       2.714    0.513    0.902   -0.389   12.260  3.667  0.028 
 H1 #17     C4 #12      3.412   -0.006    0.092   -0.098   -0.248  3.793  0.025 
 H1 #17     C5 #13      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H1 #17     C6 #14      3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H2 #18     CL1 #1      2.561    2.172    3.326   -1.154   -2.365  3.713  0.053 
 H2 #18     N2 #6       2.791    0.319    0.633   -0.314    7.794  3.633  0.028 
 H2 #18     C1 #9       3.382   -0.001    0.102   -0.104    1.448  3.793  0.025 
 H2 #18     C5 #13      3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H2 #18     C6 #14      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H2 #18     C7 #15      2.966    0.211    0.453   -0.242    5.127  3.793  0.025 
 H2 #18     H1 #17      2.409    0.100    0.268   -0.168    2.279  2.970  0.022 
 H3 #19     N2 #6       2.673    0.566    0.980   -0.414    8.132  3.633  0.028 
 H3 #19     N3 #7       2.441    1.321    2.003   -0.682  -14.135  3.563  0.030 
 H3 #19     C1 #9       3.390   -0.003    0.099   -0.102    1.444  3.793  0.025 
 H3 #19     C2 #10      3.879   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H3 #19     C3 #11      3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H3 #19     C7 #15      4.036   -0.022    0.011   -0.033    3.785  3.793  0.025 
 H3 #19     C8 #16      3.761   -0.025    0.027   -0.052    8.351  3.793  0.025 
 H4 #20     O2 #4       2.464    0.735    1.255   -0.521  -10.304  3.368  0.034 
 H4 #20     N1 #5       2.719    0.501    0.885   -0.384   12.237  3.667  0.028 
 H4 #20     C2 #10      3.420   -0.007    0.089   -0.097   -1.615  3.793  0.025 
 H4 #20     C3 #11      3.894   -0.024    0.018   -0.041   -1.895  3.793  0.025 
 H4 #20     C4 #12      3.424   -0.008    0.088   -0.096   -0.247  3.793  0.025 
 H4 #20     H3 #19      2.437    0.080    0.236   -0.156    2.253  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: SURDOX02
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C1 #2         3    N1 #3        10    O1 #4        32
 H1 #5        28    H2 #6        28    O1B #7       32    N1B #8       10
 H1B #9       28    H2B #10      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       =SO2   C1 #2       CSO2   N1 #3       NC=S   O1 #4       O2S 
 H1 #5       HNCS   H2 #6       HNCS   O1B #7      O2S    N1B #8      NC=S
 H1B #9      HNCS   H2B #10     HNCS
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.277    C1 #2      0.143    N1 #3     -0.800    O1 #4     -0.650
 H1 #5      0.370    H2 #6      0.370    O1B #7    -0.650    N1B #8    -0.800
 H1B #9     0.370    H2B #10    0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    N1 #3      0.000    O1 #4      0.000
 H1 #5      0.000    H2 #6      0.000    O1B #7     0.000    N1B #8     0.000
 H1B #9     0.000    H2B #10    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     93.02783
 
 Bond Stretching          0.50605
 Angle Bending           10.95958
 Out-of-Plane Bending    -1.56372
 Stretch-Bend            -0.43460
 Bond Torsion
     Rotatable Bonds      4.76930
     Ring Bonds           0.00000
     Total Torsion        4.76930
 Nonbonded
     vdW Repulsion        4.81676
     vdW Attraction      -3.14726
     Net vdW              1.66950
 Electrostatic           77.12172
 
     RMS gradient =  2.52E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         18    3     0      1.776    1.760    0.016     0.059     3.394
 S1 #1      O1 #4         18   32     0      1.453    1.450    0.003     0.008    10.748
 S1 #1      O1B #7        18   32     0      1.453    1.450    0.003     0.008    10.748
 C1 #2      N1 #3          3   10     0      1.348    1.369   -0.021     0.195     5.829
 C1 #2      N1B #8         3   10     0      1.348    1.369   -0.021     0.195     5.829
 N1 #3      H1 #5         10   28     0      1.012    1.015   -0.003     0.004     6.663
 N1 #3      H2 #6         10   28     0      1.021    1.015    0.006     0.016     6.663
 N1B #8     H1B #9        10   28     0      1.012    1.015   -0.003     0.004     6.663
 N1B #8     H2B #10       10   28     0      1.021    1.015    0.006     0.016     6.663

      TOTAL BOND STRAIN ENERGY =     0.5061


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      O1     3   18   32    0     103.699    103.453      0.246      0.002      1.557
 C1   S1 #1      O1B    3   18   32    0     103.699    103.453      0.246      0.002      1.557
 O1   S1 #1      O1B   32   18   32    0     120.875    120.924     -0.049      0.000      1.569
 S1   C1 #2      N1    18    3   10    0     119.894    106.052     13.842      4.929      1.299
 S1   C1 #2      N1B   18    3   10    0     119.894    106.052     13.842      4.929      1.299
 N1   C1 #2      N1B   10    3   10    0     120.111    114.923      5.188      0.917      1.612
 C1   N1 #3      H1     3   10   28    0     120.650    120.277      0.373      0.002      0.575
 C1   N1 #3      H2     3   10   28    0     117.723    120.277     -2.554      0.084      0.575
 H1   N1 #3      H2    28   10   28    0     114.901    115.630     -0.729      0.005      0.435
 C1   N1B #8     H1B    3   10   28    0     120.650    120.277      0.373      0.002      0.575
 C1   N1B #8     H2B    3   10   28    0     117.723    120.277     -2.554      0.084      0.575
 H1B  N1B #8     H2B   28   10   28    0     114.900    115.630     -0.730      0.005      0.435

     TOTAL ANGLE STRAIN ENERGY =    10.9596


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      O1     3   18   32    0     103.699      0.246      0.016      0.003      0.300
 O1   S1 #1      C1    32   18    3    0     103.699      0.246      0.003      0.001      0.300
 C1   S1 #1      O1B    3   18   32    0     103.699      0.246      0.016      0.003      0.300
 O1B  S1 #1      C1    32   18    3    0     103.699      0.246      0.003      0.001      0.300
 O1   S1 #1      O1B   32   18   32    0     120.875     -0.049      0.003      0.000      0.404
 O1B  S1 #1      O1    32   18   32    0     120.875     -0.049      0.003      0.000      0.404
 S1   C1 #2      N1    18    3   10    0     119.894     13.842      0.016      0.276      0.500
 N1   C1 #2      S1    10    3   18    0     119.894     13.842     -0.021     -0.220      0.300
 S1   C1 #2      N1B   18    3   10    0     119.894     13.842      0.016      0.276      0.500
 N1B  C1 #2      S1    10    3   18    0     119.894     13.842     -0.021     -0.220      0.300
 N1   C1 #2      N1B   10    3   10    0     120.111      5.188     -0.021     -0.289      1.050
 N1B  C1 #2      N1    10    3   10    0     120.111      5.188     -0.021     -0.289      1.050
 C1   N1 #3      H1     3   10   28    0     120.650      0.373     -0.021     -0.003      0.137
 H1   N1 #3      C1    28   10    3    0     120.650      0.373     -0.003      0.000      0.066
 C1   N1 #3      H2     3   10   28    0     117.723     -2.554     -0.021      0.019      0.137
 H2   N1 #3      C1    28   10    3    0     117.723     -2.554      0.006     -0.002      0.066
 H1   N1 #3      H2    28   10   28    0     114.901     -0.729     -0.003      0.000      0.081
 H2   N1 #3      H1    28   10   28    0     114.901     -0.729      0.006     -0.001      0.081
 C1   N1B #8     H1B    3   10   28    0     120.650      0.373     -0.021     -0.003      0.137
 H1B  N1B #8     C1    28   10    3    0     120.650      0.373     -0.003      0.000      0.066
 C1   N1B #8     H2B    3   10   28    0     117.723     -2.554     -0.021      0.019      0.137
 H2B  N1B #8     C1    28   10    3    0     117.723     -2.554      0.006     -0.002      0.066
 H1B  N1B #8     H2B   28   10   28    0     114.900     -0.730     -0.003      0.000      0.081
 H2B  N1B #8     H1B   28   10   28    0     114.900     -0.730      0.006     -0.001      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4346


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   N1   N1B #8        18  3 10 10         3.168       0.029      0.130
 S1   C1   N1B  N1 #3         18  3 10 10        -3.168       0.029      0.130
 N1   C1   N1B  S1 #1         10  3 10 18         3.175       0.029      0.130
 C1   N1   H1   H2 #6          3 10 28 28        26.438      -0.291     -0.019
 C1   N1   H2   H1 #5          3 10 28 28       -25.639      -0.274     -0.019
 H1   N1   H2   C1 #2         28 10 28  3        24.979      -0.260     -0.019
 C1   N1B  H1B  H2B #10        3 10 28 28       -26.438      -0.291     -0.019
 C1   N1B  H2B  H1B #9         3 10 28 28        25.639      -0.274     -0.019
 H1B  N1B  H2B  C1 #2         28 10 28  3       -24.979      -0.260     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.5637


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      N1 #3      H1       18   3  10  28     0     163.041     0.510   0.000   6.000   0.000
 S1   C1 #2      N1 #3      H2       18   3  10  28     0      13.238     0.315   0.000   6.000   0.000
 S1   C1 #2      N1B #8     H1B      18   3  10  28     0    -163.042     0.510   0.000   6.000   0.000
 S1   C1 #2      N1B #8     H2B      18   3  10  28     0     -13.238     0.315   0.000   6.000   0.000
 N1   C1 #2      S1 #1      O1       10   3  18  32     0    -155.373     0.000   0.000   0.000   0.000
 N1   C1 #2      S1 #1      O1B      10   3  18  32     0     -28.282     0.000   0.000   0.000   0.000
 N1   C1 #2      N1B #8     H1B      10   3  10  28     0      20.621     1.383   0.000   3.495   1.291
 N1   C1 #2      N1B #8     H2B      10   3  10  28     0     170.425     0.176   0.000   3.495   1.291
 O1   S1 #1      C1 #2      N1B      32  18   3  10     0      28.282     0.000   0.000   0.000   0.000
 H1   N1 #3      C1 #2      N1B      28  10   3  10     0     -20.622     1.383   0.000   3.495   1.291
 H2   N1 #3      C1 #2      N1B      28  10   3  10     0    -170.425     0.176   0.000   3.495   1.291
 O1B  S1 #1      C1 #2      N1B      32  18   3  10     0     155.373     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.7693


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    83.561     1.669     4.817    -3.147    77.122     4.769

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      N1 #3       3.762   -0.072    0.073   -0.145   33.973  3.767  0.072 
 H1 #5      S1 #1       3.640   -0.050    0.019   -0.069   31.889  3.305  0.065 
 H2 #6      S1 #1       2.795    0.118    0.505   -0.387   41.365  3.305  0.065 
 O1B #7     N1 #3       2.872    0.900    1.737   -0.837   44.324  3.767  0.072 
 O1B #7     H2 #6       2.439   -0.018    0.025   -0.043  -32.086  2.494  0.019 
 N1B #8     O1 #4       2.872    0.900    1.737   -0.837   44.324  3.767  0.072 
 N1B #8     H1 #5       2.583   -0.017    0.019   -0.036  -28.003  2.602  0.017 
 N1B #8     O1B #7      3.762   -0.072    0.073   -0.145   33.973  3.767  0.072 
 H1B #9     S1 #1       3.640   -0.050    0.019   -0.069   31.889  3.305  0.065 
 H1B #9     N1 #3       2.583   -0.017    0.019   -0.036  -28.003  2.602  0.017 
 H1B #9     H1 #5       2.417   -0.014    0.058   -0.072   18.431  2.614  0.022 
 H2B #10    S1 #1       2.795    0.118    0.505   -0.387   41.365  3.305  0.065 
 H2B #10    O1 #4       2.439   -0.018    0.025   -0.043  -32.086  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TACGIN

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           9
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    C2 #4        64
 C3 #5        63    N3 #6        45    O1 #7        32    O2 #8        32
 N4 #9        39    N5 #10       65    C4 #11       64    C5 #12       64
 C6 #13       63    N6 #14       45    O3 #15       32    O4 #16       32
 C7 #17        1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    C2 #4       C5B 
 C3 #5       C5A    N3 #6       NO2    O1 #7       O2N    O2 #8       O2N 
 N4 #9       NPYL   N5 #10      N5A    C4 #11      C5B    C5 #12      C5B 
 C6 #13      C5A    N6 #14      NO2    O3 #15      O2N    O4 #16      O2N 
 C7 #17      CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.314    N2 #2     -0.707    C1 #3      0.139    C2 #4      0.079
 C3 #5     -0.302    N3 #6      0.961    O1 #7     -0.520    O2 #8     -0.520
 N4 #9      0.314    N5 #10    -0.707    C4 #11     0.139    C5 #12     0.079
 C6 #13    -0.302    N6 #14     0.961    O3 #15    -0.520    O4 #16    -0.520
 C7 #17     0.511    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N3 #6      0.000    O1 #7      0.000    O2 #8      0.000
 N4 #9      0.000    N5 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    N6 #14     0.000    O3 #15     0.000    O4 #16     0.000
 C7 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     79.70690
 
 Bond Stretching          0.57130
 Angle Bending            5.65584
 Out-of-Plane Bending     0.00817
 Stretch-Bend             0.59888
 Bond Torsion
     Rotatable Bonds     -0.13337
     Ring Bonds           0.01964
     Total Torsion       -0.11374
 Nonbonded
     vdW Repulsion       29.90875
     vdW Attraction     -18.98652
     Net vdW             10.92222
 Electrostatic           62.06423
 
     RMS gradient =  3.75E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.353    1.339    0.014     0.080     5.513
 N1 #1      C3 #5         39   63     0      1.368    1.364    0.004     0.008     6.301
 N1 #1      C7 #17        39    1     0      1.451    1.445    0.006     0.015     6.114
 N2 #2      C1 #3         65   64     0      1.339    1.335    0.004     0.007     8.258
 C1 #3      C2 #4         64   64     0      1.406    1.418   -0.012     0.049     4.313
 C1 #3      H1 #18        64    5     0      1.084    1.080    0.004     0.006     5.506
 C2 #4      C3 #5         64   63     0      1.380    1.377    0.003     0.005     7.118
 C2 #4      N3 #6         64   45     0      1.429    1.413    0.016     0.089     5.076
 C3 #5      H2 #19        63    5     0      1.083    1.080    0.003     0.004     5.531
 N3 #6      O1 #7         45   32     0      1.237    1.233    0.004     0.011     9.420
 N3 #6      O2 #8         45   32     0      1.237    1.233    0.004     0.010     9.420
 N4 #9      N5 #10        39   65     0      1.353    1.339    0.014     0.080     5.513
 N4 #9      C6 #13        39   63     0      1.368    1.364    0.004     0.008     6.301
 N4 #9      C7 #17        39    1     0      1.451    1.445    0.006     0.015     6.114
 N5 #10     C4 #11        65   64     0      1.339    1.335    0.004     0.007     8.258
 C4 #11     C5 #12        64   64     0      1.406    1.418   -0.012     0.049     4.313
 C4 #11     H3 #20        64    5     0      1.084    1.080    0.004     0.006     5.506
 C5 #12     C6 #13        64   63     0      1.380    1.377    0.003     0.005     7.118
 C5 #12     N6 #14        64   45     0      1.429    1.413    0.016     0.089     5.076
 C6 #13     H4 #21        63    5     0      1.083    1.080    0.003     0.004     5.531
 N6 #14     O3 #15        45   32     0      1.237    1.233    0.004     0.010     9.420
 N6 #14     O4 #16        45   32     0      1.237    1.233    0.004     0.011     9.420
 C7 #17     H5 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #17     H6 #23         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.5713


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    65   39   63    0     113.107    112.087      1.020      0.029      1.284
 N2   N1 #1      C7    65   39    1    0     119.913    118.049      1.864      0.084      1.111
 C3   N1 #1      C7    63   39    1    0     126.956    123.380      3.576      0.233      0.854
 N1   N2 #2      C1    39   65   64    0     103.814    101.550      2.264      0.192      1.738
 N2   C1 #3      C2    65   64   64    0     112.194    113.570     -1.376      0.038      0.916
 N2   C1 #3      H1    65   64    5    0     119.190    118.412      0.778      0.009      0.664
 C2   C1 #3      H1    64   64    5    0     128.616    127.405      1.211      0.017      0.546
 C1   C2 #4      C3    64   64   63    0     105.033    108.239     -3.206      0.199      0.866
 C1   C2 #4      N3    64   64   45    0     127.664    123.014      4.650      0.422      0.921
 C3   C2 #4      N3    63   64   45    0     127.302    120.063      7.239      1.070      0.981
 N1   C3 #5      C2    39   63   64    0     105.844    107.255     -1.411      0.036      0.813
 N1   C3 #5      H2    39   63    5    0     122.140    121.127      1.013      0.014      0.617
 C2   C3 #5      H2    64   63    5    0     132.011    131.721      0.290      0.001      0.577
 C2   N3 #6      O1    64   45   32    0     117.128    116.908      0.220      0.001      1.330
 C2   N3 #6      O2    64   45   32    0     116.711    116.908     -0.197      0.001      1.330
 O1   N3 #6      O2    32   45   32    0     126.161    128.036     -1.875      0.115      1.467
 N5   N4 #9      C6    65   39   63    0     113.107    112.087      1.020      0.029      1.284
 N5   N4 #9      C7    65   39    1    0     119.913    118.049      1.864      0.084      1.111
 C6   N4 #9      C7    63   39    1    0     126.957    123.380      3.577      0.234      0.854
 N4   N5 #10     C4    39   65   64    0     103.814    101.550      2.264      0.192      1.738
 N5   C4 #11     C5    65   64   64    0     112.193    113.570     -1.377      0.038      0.916
 N5   C4 #11     H3    65   64    5    0     119.190    118.412      0.778      0.009      0.664
 C5   C4 #11     H3    64   64    5    0     128.616    127.405      1.211      0.017      0.546
 C4   C5 #12     C6    64   64   63    0     105.034    108.239     -3.205      0.199      0.866
 C4   C5 #12     N6    64   64   45    0     127.664    123.014      4.650      0.422      0.921
 C6   C5 #12     N6    63   64   45    0     127.302    120.063      7.239      1.070      0.981
 N4   C6 #13     C5    39   63   64    0     105.844    107.255     -1.411      0.036      0.813
 N4   C6 #13     H4    39   63    5    0     122.139    121.127      1.012      0.014      0.617
 C5   C6 #13     H4    64   63    5    0     132.011    131.721      0.290      0.001      0.577
 C5   N6 #14     O3    64   45   32    0     116.711    116.908     -0.197      0.001      1.330
 C5   N6 #14     O4    64   45   32    0     117.128    116.908      0.220      0.001      1.330
 O3   N6 #14     O4    32   45   32    0     126.160    128.036     -1.876      0.115      1.467
 N1   C7 #17     N4    39    1   39    0     111.306    108.547      2.759      0.206      1.260
 N1   C7 #17     H5    39    1    5    0     108.706    106.299      2.407      0.101      0.811
 N1   C7 #17     H6    39    1    5    0     109.318    106.299      3.019      0.159      0.811
 N4   C7 #17     H5    39    1    5    0     109.319    106.299      3.020      0.159      0.811
 N4   C7 #17     H6    39    1    5    0     108.706    106.299      2.407      0.101      0.811
 H5   C7 #17     H6     5    1    5    0     109.466    108.836      0.630      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.6558


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    65   39   63    0     113.107      1.020      0.014      0.019      0.506
 C3   N1 #1      N2    63   39   65    0     113.107      1.020      0.004      0.008      0.741
 N2   N1 #1      C7    65   39    1    0     119.913      1.864      0.014      0.020      0.300
 C7   N1 #1      N2     1   39   65    0     119.913      1.864      0.006      0.008      0.300
 C3   N1 #1      C7    63   39    1    0     126.956      3.576      0.004      0.019      0.500
 C7   N1 #1      C3     1   39   63    0     126.956      3.576      0.006      0.017      0.313
 N1   N2 #2      C1    39   65   64    0     103.814      2.264      0.014      0.043      0.528
 C1   N2 #2      N1    64   65   39    0     103.814      2.264      0.004      0.013      0.644
 N2   C1 #3      C2    65   64   64    0     112.194     -1.376      0.004     -0.005      0.403
 C2   C1 #3      N2    64   64   65    0     112.194     -1.376     -0.012      0.003      0.079
 N2   C1 #3      H1    65   64    5    0     119.190      0.778      0.004      0.003      0.436
 H1   C1 #3      N2     5   64   65    0     119.190      0.778      0.004      0.000      0.051
 C2   C1 #3      H1    64   64    5    0     128.616      1.211     -0.012     -0.014      0.369
 H1   C1 #3      C2     5   64   64    0     128.616      1.211      0.004      0.001      0.085
 C1   C2 #4      C3    64   64   63    0     105.033     -3.206     -0.012      0.003      0.030
 C3   C2 #4      C1    63   64   64    0     105.033     -3.206      0.003     -0.005      0.206
 C1   C2 #4      N3    64   64   45    0     127.664      4.650     -0.012     -0.044      0.300
 N3   C2 #4      C1    45   64   64    0     127.664      4.650      0.016      0.056      0.300
 C3   C2 #4      N3    63   64   45    0     127.302      7.239      0.003      0.016      0.300
 N3   C2 #4      C3    45   64   63    0     127.302      7.239      0.016      0.087      0.300
 N1   C3 #5      C2    39   63   64    0     105.844     -1.411      0.004     -0.006      0.422
 C2   C3 #5      N1    64   63   39    0     105.844     -1.411      0.003     -0.004      0.409
 N1   C3 #5      H2    39   63    5    0     122.140      1.013      0.004      0.007      0.654
 H2   C3 #5      N1     5   63   39    0     122.140      1.013      0.003      0.000      0.009
 C2   C3 #5      H2    64   63    5    0     132.011      0.290      0.003      0.001      0.370
 H2   C3 #5      C2     5   63   64    0     132.011      0.290      0.003      0.000      0.055
 C2   N3 #6      O1    64   45   32    0     117.128      0.220      0.016      0.003      0.300
 O1   N3 #6      C2    32   45   64    0     117.128      0.220      0.004      0.001      0.300
 C2   N3 #6      O2    64   45   32    0     116.711     -0.197      0.016     -0.002      0.300
 O2   N3 #6      C2    32   45   64    0     116.711     -0.197      0.004     -0.001      0.300
 O1   N3 #6      O2    32   45   32    0     126.161     -1.875      0.004     -0.006      0.300
 O2   N3 #6      O1    32   45   32    0     126.161     -1.875      0.004     -0.005      0.300
 N5   N4 #9      C6    65   39   63    0     113.107      1.020      0.014      0.019      0.506
 C6   N4 #9      N5    63   39   65    0     113.107      1.020      0.004      0.008      0.741
 N5   N4 #9      C7    65   39    1    0     119.913      1.864      0.014      0.020      0.300
 C7   N4 #9      N5     1   39   65    0     119.913      1.864      0.006      0.008      0.300
 C6   N4 #9      C7    63   39    1    0     126.957      3.577      0.004      0.020      0.500
 C7   N4 #9      C6     1   39   63    0     126.957      3.577      0.006      0.017      0.313
 N4   N5 #10     C4    39   65   64    0     103.814      2.264      0.014      0.043      0.528
 C4   N5 #10     N4    64   65   39    0     103.814      2.264      0.004      0.013      0.644
 N5   C4 #11     C5    65   64   64    0     112.193     -1.377      0.004     -0.005      0.403
 C5   C4 #11     N5    64   64   65    0     112.193     -1.377     -0.012      0.003      0.079
 N5   C4 #11     H3    65   64    5    0     119.190      0.778      0.004      0.003      0.436
 H3   C4 #11     N5     5   64   65    0     119.190      0.778      0.004      0.000      0.051
 C5   C4 #11     H3    64   64    5    0     128.616      1.211     -0.012     -0.014      0.369
 H3   C4 #11     C5     5   64   64    0     128.616      1.211      0.004      0.001      0.085
 C4   C5 #12     C6    64   64   63    0     105.034     -3.205     -0.012      0.003      0.030
 C6   C5 #12     C4    63   64   64    0     105.034     -3.205      0.003     -0.005      0.206
 C4   C5 #12     N6    64   64   45    0     127.664      4.650     -0.012     -0.044      0.300
 N6   C5 #12     C4    45   64   64    0     127.664      4.650      0.016      0.056      0.300
 C6   C5 #12     N6    63   64   45    0     127.302      7.239      0.003      0.016      0.300
 N6   C5 #12     C6    45   64   63    0     127.302      7.239      0.016      0.087      0.300
 N4   C6 #13     C5    39   63   64    0     105.844     -1.411      0.004     -0.006      0.422
 C5   C6 #13     N4    64   63   39    0     105.844     -1.411      0.003     -0.004      0.409
 N4   C6 #13     H4    39   63    5    0     122.139      1.012      0.004      0.007      0.654
 H4   C6 #13     N4     5   63   39    0     122.139      1.012      0.003      0.000      0.009
 C5   C6 #13     H4    64   63    5    0     132.011      0.290      0.003      0.001      0.370
 H4   C6 #13     C5     5   63   64    0     132.011      0.290      0.003      0.000      0.055
 C5   N6 #14     O3    64   45   32    0     116.711     -0.197      0.016     -0.002      0.300
 O3   N6 #14     C5    32   45   64    0     116.711     -0.197      0.004     -0.001      0.300
 C5   N6 #14     O4    64   45   32    0     117.128      0.220      0.016      0.003      0.300
 O4   N6 #14     C5    32   45   64    0     117.128      0.220      0.004      0.001      0.300
 O3   N6 #14     O4    32   45   32    0     126.160     -1.876      0.004     -0.005      0.300
 O4   N6 #14     O3    32   45   32    0     126.160     -1.876      0.004     -0.006      0.300
 N1   C7 #17     N4    39    1   39    0     111.306      2.759      0.006      0.012      0.300
 N4   C7 #17     N1    39    1   39    0     111.306      2.759      0.006      0.012      0.300
 N1   C7 #17     H5    39    1    5    0     108.706      2.407      0.006      0.022      0.607
 H5   C7 #17     N1     5    1   39    0     108.706      2.407      0.002      0.001      0.092
 N1   C7 #17     H6    39    1    5    0     109.318      3.019      0.006      0.027      0.607
 H6   C7 #17     N1     5    1   39    0     109.318      3.019      0.002      0.001      0.092
 N4   C7 #17     H5    39    1    5    0     109.319      3.020      0.006      0.027      0.607
 H5   C7 #17     N4     5    1   39    0     109.319      3.020      0.002      0.001      0.092
 N4   C7 #17     H6    39    1    5    0     108.706      2.407      0.006      0.022      0.607
 H6   C7 #17     N4     5    1   39    0     108.706      2.407      0.002      0.001      0.092
 H5   C7 #17     H6     5    1    5    0     109.466      0.630      0.002      0.000      0.115
 H6   C7 #17     H5     5    1    5    0     109.466      0.630      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5989


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C3   C7 #17        65 39 63  1        -1.414       0.001      0.020
 N2   N1   C7   C3 #5         65 39  1 63         1.500       0.001      0.020
 C3   N1   C7   N2 #2         63 39  1 65        -1.627       0.001      0.020
 N2   C1   C2   H1 #18        65 64 64  5         0.127       0.000      0.052
 N2   C1   H1   C2 #4         65 64  5 64        -0.135       0.000      0.052
 C2   C1   H1   N2 #2         64 64  5 65         0.151       0.000      0.052
 C1   C2   C3   N3 #6         64 64 63 45         0.064       0.000      0.040
 C1   C2   N3   C3 #5         64 64 45 63        -0.078       0.000      0.040
 C3   C2   N3   C1 #3         63 64 45 64         0.077       0.000      0.040
 N1   C3   C2   H2 #19        39 63 64  5         0.640       0.000      0.019
 N1   C3   H2   C2 #4         39 63  5 64        -0.727       0.000      0.019
 C2   C3   H2   N1 #1         64 63  5 39         0.828       0.000      0.019
 C2   N3   O1   O2 #8         64 45 32 32         0.170       0.000      0.150
 C2   N3   O2   O1 #7         64 45 32 32        -0.169       0.000      0.150
 O1   N3   O2   C2 #4         32 45 32 64         0.187       0.000      0.150
 N5   N4   C6   C7 #17        65 39 63  1        -1.414       0.001      0.020
 N5   N4   C7   C6 #13        65 39  1 63         1.500       0.001      0.020
 C6   N4   C7   N5 #10        63 39  1 65        -1.627       0.001      0.020
 N5   C4   C5   H3 #20        65 64 64  5         0.128       0.000      0.052
 N5   C4   H3   C5 #12        65 64  5 64        -0.135       0.000      0.052
 C5   C4   H3   N5 #10        64 64  5 65         0.151       0.000      0.052
 C4   C5   C6   N6 #14        64 64 63 45         0.064       0.000      0.040
 C4   C5   N6   C6 #13        64 64 45 63        -0.078       0.000      0.040
 C6   C5   N6   C4 #11        63 64 45 64         0.078       0.000      0.040
 N4   C6   C5   H4 #21        39 63 64  5         0.640       0.000      0.019
 N4   C6   H4   C5 #12        39 63  5 64        -0.727       0.000      0.019
 C5   C6   H4   N4 #9         64 63  5 39         0.829       0.000      0.019
 C5   N6   O3   O4 #16        64 45 32 32        -0.169       0.000      0.150
 C5   N6   O4   O3 #15        64 45 32 32         0.170       0.000      0.150
 O3   N6   O4   C5 #12        32 45 32 64        -0.187       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0082


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C2       39  65  64  64     0      -0.585     0.001   0.000   7.000   0.000
 N1   N2 #2      C1 #3      H1       39  65  64   5     0     179.560     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      C1       39  63  64  64     0       0.432     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      N3       39  63  64  45     0    -179.648     0.000   0.000   7.000   0.000
 N1   C7 #17     N4 #9      N5       39   1  39  65     0      99.555     0.000   0.000   0.000   0.000
 N1   C7 #17     N4 #9      C6       39   1  39  63     0     -82.323     0.000   0.000   0.000   0.000
 N2   N1 #1      C3 #5      C2       65  39  63  64     0      -0.850     0.001   0.000   4.000   0.000
 N2   N1 #1      C3 #5      H2       65  39  63   5     0     179.905     0.000   0.000   4.000   0.000
 N2   N1 #1      C7 #17     N4       65  39   1  39     0      99.554     0.000   0.000   0.000   0.000
 N2   N1 #1      C7 #17     H5       65  39   1   5     0    -139.985     0.000   0.000   0.000   0.000
 N2   N1 #1      C7 #17     H6       65  39   1   5     0     -20.545     0.000   0.000   0.000   0.000
 N2   C1 #3      C2 #4      C3       65  64  64  63     0       0.099     0.000   0.000   7.000   0.000
 N2   C1 #3      C2 #4      N3       65  64  64  45     0    -179.821     0.000   0.000   7.000   0.000
 C1   N2 #2      N1 #1      C3       64  65  39  63     0       0.889     0.001   0.000   4.000   0.000
 C1   N2 #2      N1 #1      C7       64  65  39   1     0     179.258     0.001   0.000   4.000   0.000
 C1   C2 #4      C3 #5      H2       64  64  63   5     0     179.571     0.000   0.000   7.000   0.000
 C1   C2 #4      N3 #6      O1       64  64  45  32     0     179.147     0.000   0.000   1.800   0.000
 C1   C2 #4      N3 #6      O2       64  64  45  32     0      -0.662     0.000   0.000   1.800   0.000
 C2   C3 #5      N1 #1      C7       64  63  39   1     0    -179.081     0.001   0.000   4.000   0.000
 C3   N1 #1      C7 #17     N4       63  39   1  39     0     -82.323     0.000   0.000   0.000   0.000
 C3   N1 #1      C7 #17     H5       63  39   1   5     0      38.138    -0.033   0.000   0.000  -0.113
 C3   N1 #1      C7 #17     H6       63  39   1   5     0     157.578    -0.035   0.000   0.000  -0.113
 C3   C2 #4      C1 #3      H1       63  64  64   5     0     179.936     0.000   0.000   7.000   0.000
 C3   C2 #4      N3 #6      O1       63  64  45  32     0      -0.755     0.000   0.000   1.800   0.000
 C3   C2 #4      N3 #6      O2       63  64  45  32     0     179.435     0.000   0.000   1.800   0.000
 N3   C2 #4      C1 #3      H1       45  64  64   5     0       0.016     0.000   0.000   7.000   0.000
 N3   C2 #4      C3 #5      H2       45  64  63   5     0      -0.509     0.001   0.000   7.000   0.000
 N4   N5 #10     C4 #11     C5       39  65  64  64     0      -0.585     0.001   0.000   7.000   0.000
 N4   N5 #10     C4 #11     H3       39  65  64   5     0     179.561     0.000   0.000   7.000   0.000
 N4   C6 #13     C5 #12     C4       39  63  64  64     0       0.432     0.000   0.000   7.000   0.000
 N4   C6 #13     C5 #12     N6       39  63  64  45     0    -179.648     0.000   0.000   7.000   0.000
 N5   N4 #9      C6 #13     C5       65  39  63  64     0      -0.850     0.001   0.000   4.000   0.000
 N5   N4 #9      C6 #13     H4       65  39  63   5     0     179.905     0.000   0.000   4.000   0.000
 N5   N4 #9      C7 #17     H5       65  39   1   5     0     -20.544     0.000   0.000   0.000   0.000
 N5   N4 #9      C7 #17     H6       65  39   1   5     0    -139.986     0.000   0.000   0.000   0.000
 N5   C4 #11     C5 #12     C6       65  64  64  63     0       0.098     0.000   0.000   7.000   0.000
 N5   C4 #11     C5 #12     N6       65  64  64  45     0    -179.821     0.000   0.000   7.000   0.000
 C4   N5 #10     N4 #9      C6       64  65  39  63     0       0.889     0.001   0.000   4.000   0.000
 C4   N5 #10     N4 #9      C7       64  65  39   1     0     179.258     0.001   0.000   4.000   0.000
 C4   C5 #12     C6 #13     H4       64  64  63   5     0     179.571     0.000   0.000   7.000   0.000
 C4   C5 #12     N6 #14     O3       64  64  45  32     0      -0.662     0.000   0.000   1.800   0.000
 C4   C5 #12     N6 #14     O4       64  64  45  32     0     179.147     0.000   0.000   1.800   0.000
 C5   C6 #13     N4 #9      C7       64  63  39   1     0    -179.081     0.001   0.000   4.000   0.000
 C6   N4 #9      C7 #17     H5       63  39   1   5     0     157.578    -0.035   0.000   0.000  -0.113
 C6   N4 #9      C7 #17     H6       63  39   1   5     0      38.137    -0.033   0.000   0.000  -0.113
 C6   C5 #12     C4 #11     H3       63  64  64   5     0     179.935     0.000   0.000   7.000   0.000
 C6   C5 #12     N6 #14     O3       63  64  45  32     0     179.436     0.000   0.000   1.800   0.000
 C6   C5 #12     N6 #14     O4       63  64  45  32     0      -0.755     0.000   0.000   1.800   0.000
 N6   C5 #12     C4 #11     H3       45  64  64   5     0       0.016     0.000   0.000   7.000   0.000
 N6   C5 #12     C6 #13     H4       45  64  63   5     0      -0.510     0.001   0.000   7.000   0.000
 C7   N1 #1      C3 #5      H2        1  39  63   5     0       1.674     0.003   0.000   4.000   0.000
 C7   N4 #9      C6 #13     H4        1  39  63   5     0       1.675     0.003   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.1137


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    72.853    10.922    29.909   -18.987    62.064    -0.133

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #6      N1 #1       3.589   -0.012    0.284   -0.296   20.654  4.006  0.072 
 N3 #6      N2 #2       3.657   -0.046    0.196   -0.242  -45.638  3.962  0.072 
 O1 #7      N1 #1       4.134   -0.059    0.026   -0.085  -12.960  3.823  0.071 
 O1 #7      C1 #3       3.610   -0.032    0.202   -0.233   -4.911  3.955  0.064 
 O1 #7      C3 #5       2.829    1.788    2.909   -1.121   13.566  3.955  0.064 
 O2 #8      N1 #1       4.434   -0.043    0.010   -0.053  -12.091  3.823  0.071 
 O2 #8      N2 #2       4.148   -0.056    0.021   -0.077   29.070  3.767  0.072 
 O2 #8      C1 #3       2.844    1.686    2.772   -1.085   -6.212  3.955  0.064 
 O2 #8      C3 #5       3.579   -0.023    0.224   -0.247   10.763  3.955  0.064 
 N4 #9      N2 #2       3.281    0.190    0.662   -0.471  -16.591  3.938  0.072 
 N4 #9      C1 #3       4.288   -0.064    0.038   -0.102    3.336  4.095  0.069 
 N4 #9      C2 #4       4.329   -0.062    0.034   -0.096    1.881  4.095  0.069 
 N4 #9      C3 #5       3.236    0.503    1.137   -0.635   -7.178  4.095  0.069 
 N5 #10     N1 #1       3.281    0.190    0.661   -0.471  -16.591  3.938  0.072 
 N5 #10     N2 #2       4.389   -0.050    0.015   -0.065   37.369  3.890  0.072 
 N5 #10     C3 #5       3.679   -0.027    0.229   -0.256   18.985  4.055  0.068 
 C4 #11     N1 #1       4.288   -0.064    0.038   -0.102    3.336  4.095  0.069 
 C4 #11     C3 #5       4.722   -0.048    0.014   -0.062   -2.913  4.193  0.068 
 C5 #12     N1 #1       4.329   -0.062    0.034   -0.096    1.881  4.095  0.069 
 C6 #13     N1 #1       3.236    0.503    1.137   -0.635   -7.178  4.095  0.069 
 C6 #13     N2 #2       3.679   -0.027    0.229   -0.256   18.985  4.055  0.068 
 C6 #13     C1 #3       4.722   -0.048    0.014   -0.062   -2.913  4.193  0.068 
 C6 #13     C3 #5       4.193   -0.068    0.068   -0.136    7.119  4.193  0.068 
 N6 #14     N4 #9       3.589   -0.012    0.284   -0.296   20.654  4.006  0.072 
 N6 #14     N5 #10      3.657   -0.046    0.196   -0.242  -45.638  3.962  0.072 
 O3 #15     N4 #9       4.434   -0.043    0.010   -0.053  -12.091  3.823  0.071 
 O3 #15     N5 #10      4.148   -0.056    0.021   -0.077   29.070  3.767  0.072 
 O3 #15     C4 #11      2.844    1.686    2.772   -1.085   -6.212  3.955  0.064 
 O3 #15     C6 #13      3.579   -0.023    0.224   -0.247   10.763  3.955  0.064 
 O4 #16     N4 #9       4.134   -0.059    0.026   -0.085  -12.960  3.823  0.071 
 O4 #16     C4 #11      3.610   -0.032    0.202   -0.233   -4.911  3.955  0.064 
 O4 #16     C6 #13      2.829    1.788    2.909   -1.121   13.566  3.955  0.064 
 C7 #17     C1 #3       3.505    0.070    0.424   -0.355    4.971  4.075  0.067 
 C7 #17     C2 #4       3.610    0.006    0.299   -0.293    2.748  4.075  0.067 
 C7 #17     C4 #11      3.505    0.070    0.424   -0.355    4.971  4.075  0.067 
 C7 #17     C5 #12      3.610    0.006    0.299   -0.293    2.748  4.075  0.067 
 H1 #18     N1 #1       3.148    0.022    0.166   -0.144    3.669  3.633  0.028 
 H1 #18     C3 #5       3.272    0.023    0.152   -0.129   -3.392  3.793  0.025 
 H1 #18     N3 #6       2.969    0.133    0.352   -0.219   11.893  3.667  0.028 
 H1 #18     O2 #8       2.796    0.099    0.330   -0.231   -9.102  3.368  0.034 
 H2 #19     N2 #2       3.287   -0.019    0.082   -0.101   -7.913  3.563  0.030 
 H2 #19     C1 #3       3.282    0.020    0.146   -0.126    1.556  3.793  0.025 
 H2 #19     N3 #6       2.989    0.117    0.326   -0.209   11.812  3.667  0.028 
 H2 #19     O1 #7       2.835    0.071    0.282   -0.211   -8.979  3.368  0.034 
 H2 #19     N4 #9       3.355   -0.018    0.077   -0.095    4.593  3.633  0.028 
 H2 #19     N5 #10      3.391   -0.026    0.056   -0.082  -10.233  3.563  0.030 
 H2 #19     C7 #17      2.827    0.225    0.494   -0.269    6.637  3.599  0.028 
 H3 #20     N4 #9       3.148    0.022    0.166   -0.144    3.669  3.633  0.028 
 H3 #20     C6 #13      3.272    0.023    0.152   -0.129   -3.392  3.793  0.025 
 H3 #20     N6 #14      2.969    0.133    0.352   -0.219   11.893  3.667  0.028 
 H3 #20     O3 #15      2.796    0.099    0.330   -0.231   -9.102  3.368  0.034 
 H4 #21     N1 #1       3.355   -0.018    0.077   -0.095    4.593  3.633  0.028 
 H4 #21     N2 #2       3.391   -0.026    0.056   -0.082  -10.233  3.563  0.030 
 H4 #21     N5 #10      3.287   -0.019    0.082   -0.101   -7.913  3.563  0.030 
 H4 #21     C4 #11      3.282    0.020    0.146   -0.126    1.556  3.793  0.025 
 H4 #21     N6 #14      2.989    0.117    0.326   -0.209   11.812  3.667  0.028 
 H4 #21     O4 #16      2.835    0.071    0.282   -0.211   -8.979  3.368  0.034 
 H4 #21     C7 #17      2.827    0.225    0.494   -0.269    6.637  3.599  0.028 
 H5 #22     N2 #2       3.232   -0.012    0.100   -0.112    0.000  3.563  0.030 
 H5 #22     C2 #4       3.967   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #22     C3 #5       2.716    0.676    1.101   -0.426    0.000  3.793  0.025 
 H5 #22     N5 #10      2.523    0.928    1.481   -0.553    0.000  3.563  0.030 
 H5 #22     C4 #11      3.793   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H5 #22     C6 #13      3.361    0.002    0.110   -0.108    0.000  3.793  0.025 
 H5 #22     H2 #19      2.668   -0.005    0.082   -0.087    0.000  2.970  0.022 
 H6 #23     N2 #2       2.523    0.928    1.481   -0.553    0.000  3.563  0.030 
 H6 #23     C1 #3       3.793   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H6 #23     C3 #5       3.361    0.002    0.110   -0.108    0.000  3.793  0.025 
 H6 #23     N5 #10      3.232   -0.012    0.100   -0.112    0.000  3.563  0.030 
 H6 #23     C5 #12      3.967   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H6 #23     C6 #13      2.716    0.675    1.101   -0.426    0.000  3.793  0.025 
 H6 #23     H4 #21      2.668   -0.005    0.082   -0.087    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TACLEO

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2        37    C3 #3        20    C4 #4        20
 C5 #5        41    C6 #6         1    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    N1 #11       34    N2 #12       38
 O1 #13       32    O2 #14       32    O3 #15        6    H1 #16       21
 H2 #17        5    H3 #18       36    H4 #19       36    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H11 #24       5
 H12 #25       5    H13 #26       5    H14 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CB     C3 #3       CR4R   C4 #4       CR4R
 C5 #5       CO2M   C6 #6       CR     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     N1 #11      NR+    N2 #12      NPYD
 O1 #13      O2CM   O2 #14      O2CM   O3 #15      OR     H1 #16      HOR 
 H2 #17      HC     H3 #18      HNR+   H4 #19      HNR+   H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HC     H14 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.401    C2 #2     -0.150    C3 #3      0.000    C4 #4      0.472
 C5 #5      0.871    C6 #6      0.423    C7 #7     -0.143    C8 #8     -0.150
 C9 #9      0.160    C10 #10    0.160    N1 #11    -0.844    N2 #12    -0.620
 O1 #13    -0.900    O2 #14    -0.900    O3 #15    -0.680    H1 #16     0.400
 H2 #17     0.150    H3 #18     0.450    H4 #19     0.450    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H11 #24    0.000
 H12 #25    0.150    H13 #26    0.150    H14 #27    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N1 #11     1.000    N2 #12     0.000
 O1 #13    -0.500    O2 #14    -0.500    O3 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     21.61532
 
 Bond Stretching          4.00881
 Angle Bending            6.60091
 Out-of-Plane Bending     0.04294
 Stretch-Bend            -0.48144
 Bond Torsion
     Rotatable Bonds      2.57641
     Ring Bonds           6.41519
     Total Torsion        8.99160
 Nonbonded
     vdW Repulsion       60.12513
     vdW Attraction     -32.59860
     Net vdW             27.52653
 Electrostatic          -25.07403
 
     RMS gradient =  1.04E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C3 #3         20   20     0      1.546    1.526    0.020     0.104     3.663
 C1 #1      C5 #5         20   41     0      1.529    1.482    0.047     0.625     4.286
 C1 #1      C6 #6         20    1     0      1.535    1.504    0.031     0.305     4.650
 C1 #1      N1 #11        20   34     0      1.529    1.460    0.069     1.249     4.171
 C2 #2      C7 #7         37   37     0      1.401    1.374    0.027     0.286     5.573
 C2 #2      C10 #10       37   37     0      1.388    1.374    0.014     0.074     5.573
 C2 #2      H2 #17        37    5     0      1.084    1.084    0.000     0.000     5.306
 C3 #3      C4 #4         20   20     0      1.532    1.526    0.006     0.008     3.663
 C3 #3      H5 #20        20    5     0      1.094    1.093    0.001     0.000     4.852
 C3 #3      H6 #21        20    5     0      1.096    1.093    0.003     0.002     4.852
 C4 #4      N1 #11        20   34     0      1.457    1.460   -0.003     0.003     4.171
 C4 #4      H7 #22        20    5     0      1.095    1.093    0.002     0.001     4.852
 C4 #4      H8 #23        20    5     0      1.093    1.093    0.000     0.000     4.852
 C5 #5      O1 #13        41   32     0      1.261    1.261    0.000     0.000     9.756
 C5 #5      O2 #14        41   32     0      1.272    1.261    0.011     0.083     9.756
 C6 #6      C7 #7          1   37     0      1.517    1.486    0.031     0.320     4.957
 C6 #6      O3 #15         1    6     0      1.446    1.418    0.028     0.263     5.047
 C6 #6      H11 #24        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #7      C8 #8         37   37     0      1.401    1.374    0.027     0.270     5.573
 C8 #8      C9 #9         37   37     0      1.387    1.374    0.013     0.062     5.573
 C8 #8      H12 #25       37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #9      N2 #12        37   38     0      1.349    1.333    0.016     0.108     5.737
 C9 #9      H13 #26       37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #10    N2 #12        37   38     0      1.347    1.333    0.014     0.077     5.737
 C10 #10    H14 #27       37    5     0      1.086    1.084    0.002     0.002     5.306
 N1 #11     H3 #18        34   36     0      1.021    1.028   -0.007     0.022     6.163
 N1 #11     H4 #19        34   36     0      1.044    1.028    0.016     0.112     6.163
 O3 #15     H1 #16         6   21     0      0.977    0.972    0.005     0.016     7.794

      TOTAL BOND STRAIN ENERGY =     4.0088


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   C1 #1      C5    20   20   41    0     113.562    114.408     -0.846      0.015      0.922
 C3   C1 #1      C6    20   20    1    0     116.959    113.313      3.646      0.143      0.502
 C3   C1 #1      N1    20   20   34    4      87.067     90.128     -3.061      0.290      1.382
 C5   C1 #1      C6    41   20    1    0     112.890    111.787      1.103      0.026      0.973
 C5   C1 #1      N1    41   20   34    0     110.782    111.943     -1.161      0.032      1.070
 C6   C1 #1      N1     1   20   34    0     112.941    110.505      2.436      0.139      1.090
 C7   C2 #2      C10   37   37   37    0     119.044    119.977     -0.933      0.013      0.669
 C7   C2 #2      H2    37   37    5    0     122.020    120.571      1.449      0.026      0.563
 C10  C2 #2      H2    37   37    5    0     118.930    120.571     -1.641      0.034      0.563
 C1   C3 #3      C4    20   20   20    4      86.776     90.294     -3.518      0.319      1.149
 C1   C3 #3      H5    20   20    5    0     116.430    113.940      2.490      0.075      0.564
 C1   C3 #3      H6    20   20    5    0     115.421    113.940      1.481      0.027      0.564
 C4   C3 #3      H5    20   20    5    0     114.944    113.940      1.004      0.012      0.564
 C4   C3 #3      H6    20   20    5    0     113.798    113.940     -0.142      0.000      0.564
 H5   C3 #3      H6     5   20    5    0     108.391    109.107     -0.716      0.005      0.439
 C3   C4 #4      N1    20   20   34    4      90.239     90.128      0.111      0.000      1.382
 C3   C4 #4      H7    20   20    5    0     114.935    113.940      0.995      0.012      0.564
 C3   C4 #4      H8    20   20    5    0     115.278    113.940      1.338      0.022      0.564
 N1   C4 #4      H7    34   20    5    0     112.594    112.000      0.594      0.005      0.661
 N1   C4 #4      H8    34   20    5    0     113.457    112.000      1.457      0.030      0.661
 H7   C4 #4      H8     5   20    5    0     109.338    109.107      0.231      0.001      0.439
 C1   C5 #5      O1    20   41   32    0     118.184    120.965     -2.781      0.188      1.090
 C1   C5 #5      O2    20   41   32    0     113.349    120.965     -7.616      1.460      1.090
 O1   C5 #5      O2    32   41   32    0     128.432    130.600     -2.168      0.124      1.181
 C1   C6 #6      C7    20    1   37    0     113.422    107.428      5.994      0.794      1.052
 C1   C6 #6      O3    20    1    6    0     107.996    108.202     -0.206      0.001      1.293
 C1   C6 #6      H11   20    1    5    0     110.455    111.000     -0.545      0.005      0.706
 C7   C6 #6      O3    37    1    6    0     107.750    107.978     -0.228      0.001      0.878
 C7   C6 #6      H11   37    1    5    0     110.134    109.491      0.643      0.006      0.627
 O3   C6 #6      H11    6    1    5    0     106.808    108.577     -1.769      0.054      0.781
 C2   C7 #7      C6    37   37    1    0     122.631    120.419      2.212      0.085      0.803
 C2   C7 #7      C8    37   37   37    0     117.583    119.977     -2.394      0.085      0.669
 C6   C7 #7      C8     1   37   37    0     119.785    120.419     -0.634      0.007      0.803
 C7   C8 #8      C9    37   37   37    0     119.149    119.977     -0.828      0.010      0.669
 C7   C8 #8      H12   37   37    5    0     121.702    120.571      1.131      0.016      0.563
 C9   C8 #8      H12   37   37    5    0     119.135    120.571     -1.436      0.026      0.563
 C8   C9 #9      N2    37   37   38    0     123.739    126.139     -2.400      0.077      0.596
 C8   C9 #9      H13   37   37    5    0     120.826    120.571      0.255      0.001      0.563
 N2   C9 #9      H13   38   37    5    0     115.435    115.588     -0.153      0.000      0.693
 C2   C10 #10    N2    37   37   38    0     123.840    126.139     -2.299      0.070      0.596
 C2   C10 #10    H14   37   37    5    0     121.118    120.571      0.547      0.004      0.563
 N2   C10 #10    H14   38   37    5    0     115.042    115.588     -0.546      0.005      0.693
 C1   N1 #11     C4    20   34   20    4      90.124     89.411      0.713      0.016      1.448
 C1   N1 #11     H3    20   34   36    0     110.603    112.526     -1.923      0.055      0.665
 C1   N1 #11     H4    20   34   36    0     104.254    112.526     -8.272      1.055      0.665
 C4   N1 #11     H3    20   34   36    0     118.572    112.526      6.046      0.510      0.665
 C4   N1 #11     H4    20   34   36    0     114.232    112.526      1.706      0.042      0.665
 H3   N1 #11     H4    36   34   36    0     114.984    107.787      7.197      0.623      0.578
 C9   N2 #12     C10   37   38   37    0     116.633    115.406      1.227      0.035      1.085
 C6   O3 #15     H1     1    6   21    0     105.411    106.503     -1.092      0.021      0.793

     TOTAL ANGLE STRAIN ENERGY =     6.6009


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   C1 #1      C5    20   20   41    0     113.562     -0.846      0.020     -0.013      0.300
 C5   C1 #1      C3    41   20   20    0     113.562     -0.846      0.047     -0.030      0.300
 C3   C1 #1      C6    20   20    1    0     116.959      3.646      0.020      0.001      0.004
 C6   C1 #1      C3     1   20   20    0     116.959      3.646      0.031      0.051      0.179
 C3   C1 #1      N1    20   20   34    4      87.067     -3.061      0.020     -0.047      0.300
 N1   C1 #1      C3    34   20   20    4      87.067     -3.061      0.069     -0.159      0.300
 C5   C1 #1      C6    41   20    1    0     112.890      1.103      0.047      0.039      0.300
 C6   C1 #1      C5     1   20   41    0     112.890      1.103      0.031      0.026      0.300
 C5   C1 #1      N1    41   20   34    0     110.782     -1.161      0.047     -0.041      0.300
 N1   C1 #1      C5    34   20   41    0     110.782     -1.161      0.069     -0.060      0.300
 C6   C1 #1      N1     1   20   34    0     112.941      2.436      0.031      0.057      0.300
 N1   C1 #1      C6    34   20    1    0     112.941      2.436      0.069      0.127      0.300
 C7   C2 #2      C10   37   37   37    0     119.044     -0.933      0.027      0.026     -0.411
 C10  C2 #2      C7    37   37   37    0     119.044     -0.933      0.014      0.013     -0.411
 C7   C2 #2      H2    37   37    5    0     122.020      1.449      0.027      0.025      0.250
 H2   C2 #2      C7     5   37   37    0     122.020      1.449      0.000      0.000      0.279
 C10  C2 #2      H2    37   37    5    0     118.930     -1.641      0.014     -0.014      0.250
 H2   C2 #2      C10    5   37   37    0     118.930     -1.641      0.000      0.000      0.279
 C1   C3 #3      C4    20   20   20    4      86.776     -3.518      0.020     -0.051      0.283
 C4   C3 #3      C1    20   20   20    4      86.776     -3.518      0.006     -0.014      0.283
 C1   C3 #3      H5    20   20    5    0     116.430      2.490      0.020      0.010      0.079
 H5   C3 #3      C1     5   20   20    0     116.430      2.490      0.001      0.001      0.101
 C1   C3 #3      H6    20   20    5    0     115.421      1.481      0.020      0.006      0.079
 H6   C3 #3      C1     5   20   20    0     115.421      1.481      0.003      0.001      0.101
 C4   C3 #3      H5    20   20    5    0     114.944      1.004      0.006      0.001      0.079
 H5   C3 #3      C4     5   20   20    0     114.944      1.004      0.001      0.000      0.101
 C4   C3 #3      H6    20   20    5    0     113.798     -0.142      0.006      0.000      0.079
 H6   C3 #3      C4     5   20   20    0     113.798     -0.142      0.003      0.000      0.101
 H5   C3 #3      H6     5   20    5    0     108.391     -0.716      0.001      0.000      0.182
 H6   C3 #3      H5     5   20    5    0     108.391     -0.716      0.003     -0.001      0.182
 C3   C4 #4      N1    20   20   34    4      90.239      0.111      0.006      0.000      0.300
 N1   C4 #4      C3    34   20   20    4      90.239      0.111     -0.003      0.000      0.300
 C3   C4 #4      H7    20   20    5    0     114.935      0.995      0.006      0.001      0.079
 H7   C4 #4      C3     5   20   20    0     114.935      0.995      0.002      0.001      0.101
 C3   C4 #4      H8    20   20    5    0     115.278      1.338      0.006      0.001      0.079
 H8   C4 #4      C3     5   20   20    0     115.278      1.338      0.000      0.000      0.101
 N1   C4 #4      H7    34   20    5    0     112.594      0.594     -0.003     -0.001      0.300
 H7   C4 #4      N1     5   20   34    0     112.594      0.594      0.002      0.000      0.100
 N1   C4 #4      H8    34   20    5    0     113.457      1.457     -0.003     -0.003      0.300
 H8   C4 #4      N1     5   20   34    0     113.457      1.457      0.000      0.000      0.100
 H7   C4 #4      H8     5   20    5    0     109.338      0.231      0.002      0.000      0.182
 H8   C4 #4      H7     5   20    5    0     109.338      0.231      0.000      0.000      0.182
 C1   C5 #5      O1    20   41   32    0     118.184     -2.781      0.047     -0.099      0.300
 O1   C5 #5      C1    32   41   20    0     118.184     -2.781      0.000      0.000      0.300
 C1   C5 #5      O2    20   41   32    0     113.349     -7.616      0.047     -0.271      0.300
 O2   C5 #5      C1    32   41   20    0     113.349     -7.616      0.011     -0.063      0.300
 O1   C5 #5      O2    32   41   32    0     128.432     -2.168      0.000      0.000      0.652
 O2   C5 #5      O1    32   41   32    0     128.432     -2.168      0.011     -0.039      0.652
 C1   C6 #6      C7    20    1   37    0     113.422      5.994      0.031      0.141      0.300
 C7   C6 #6      C1    37    1   20    0     113.422      5.994      0.031      0.140      0.300
 C1   C6 #6      O3    20    1    6    0     107.996     -0.206      0.031     -0.005      0.300
 O3   C6 #6      C1     6    1   20    0     107.996     -0.206      0.028     -0.004      0.300
 C1   C6 #6      H11   20    1    5    0     110.455     -0.545      0.031     -0.014      0.327
 H11  C6 #6      C1     5    1   20    0     110.455     -0.545      0.004      0.000      0.069
 C7   C6 #6      O3    37    1    6    0     107.750     -0.228      0.031     -0.003      0.160
 O3   C6 #6      C7     6    1   37    0     107.750     -0.228      0.028     -0.005      0.310
 C7   C6 #6      H11   37    1    5    0     110.134      0.643      0.031      0.014      0.287
 H11  C6 #6      C7     5    1   37    0     110.134      0.643      0.004      0.000      0.074
 O3   C6 #6      H11    6    1    5    0     106.808     -1.769      0.028     -0.054      0.436
 H11  C6 #6      O3     5    1    6    0     106.808     -1.769      0.004      0.000      0.013
 C2   C7 #7      C6    37   37    1    0     122.631      2.212      0.027      0.047      0.311
 C6   C7 #7      C2     1   37   37    0     122.631      2.212      0.031      0.083      0.485
 C2   C7 #7      C8    37   37   37    0     117.583     -2.394      0.027      0.068     -0.411
 C8   C7 #7      C2    37   37   37    0     117.583     -2.394      0.027      0.066     -0.411
 C6   C7 #7      C8     1   37   37    0     119.785     -0.634      0.031     -0.024      0.485
 C8   C7 #7      C6    37   37    1    0     119.785     -0.634      0.027     -0.013      0.311
 C7   C8 #8      C9    37   37   37    0     119.149     -0.828      0.027      0.023     -0.411
 C9   C8 #8      C7    37   37   37    0     119.149     -0.828      0.013      0.011     -0.411
 C7   C8 #8      H12   37   37    5    0     121.702      1.131      0.027      0.019      0.250
 H12  C8 #8      C7     5   37   37    0     121.702      1.131      0.004      0.003      0.279
 C9   C8 #8      H12   37   37    5    0     119.135     -1.436      0.013     -0.011      0.250
 H12  C8 #8      C9     5   37   37    0     119.135     -1.436      0.004     -0.004      0.279
 C8   C9 #9      N2    37   37   38    0     123.739     -2.400      0.013      0.032     -0.424
 N2   C9 #9      C8    38   37   37    0     123.739     -2.400      0.016      0.046     -0.466
 C8   C9 #9      H13   37   37    5    0     120.826      0.255      0.013      0.002      0.250
 H13  C9 #9      C8     5   37   37    0     120.826      0.255      0.003      0.000      0.279
 N2   C9 #9      H13   38   37    5    0     115.435     -0.153      0.016     -0.002      0.389
 H13  C9 #9      N2     5   37   38    0     115.435     -0.153      0.003      0.000      0.267
 C2   C10 #10    N2    37   37   38    0     123.840     -2.299      0.014      0.034     -0.424
 N2   C10 #10    C2    38   37   37    0     123.840     -2.299      0.014      0.037     -0.466
 C2   C10 #10    H14   37   37    5    0     121.118      0.547      0.014      0.005      0.250
 H14  C10 #10    C2     5   37   37    0     121.118      0.547      0.002      0.001      0.279
 N2   C10 #10    H14   38   37    5    0     115.042     -0.546      0.014     -0.007      0.389
 H14  C10 #10    N2     5   37   38    0     115.042     -0.546      0.002     -0.001      0.267
 C1   N1 #11     C4    20   34   20    4      90.124      0.713      0.069      0.037      0.300
 C4   N1 #11     C1    20   34   20    4      90.124      0.713     -0.003     -0.002      0.300
 C1   N1 #11     H3    20   34   36    0     110.603     -1.923      0.069     -0.100      0.300
 H3   N1 #11     C1    36   34   20    0     110.603     -1.923     -0.007      0.003      0.100
 C1   N1 #11     H4    20   34   36    0     104.254     -8.272      0.069     -0.430      0.300
 H4   N1 #11     C1    36   34   20    0     104.254     -8.272      0.016     -0.034      0.100
 C4   N1 #11     H3    20   34   36    0     118.572      6.046     -0.003     -0.014      0.300
 H3   N1 #11     C4    36   34   20    0     118.572      6.046     -0.007     -0.011      0.100
 C4   N1 #11     H4    20   34   36    0     114.232      1.706     -0.003     -0.004      0.300
 H4   N1 #11     C4    36   34   20    0     114.232      1.706      0.016      0.007      0.100
 H3   N1 #11     H4    36   34   36    0     114.984      7.197     -0.007     -0.011      0.087
 H4   N1 #11     H3    36   34   36    0     114.984      7.197      0.016      0.025      0.087
 C9   N2 #12     C10   37   38   37    0     116.633      1.227      0.016     -0.017     -0.342
 C10  N2 #12     C9    37   38   37    0     116.633      1.227      0.014     -0.015     -0.342
 C6   O3 #15     H1     1    6   21    0     105.411     -1.092      0.028     -0.019      0.256
 H1   O3 #15     C6    21    6    1    0     105.411     -1.092      0.005     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4814


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C7   C2   C10  H2 #17        37 37 37  5         0.761       0.000      0.015
 C7   C2   H2   C10 #10       37 37  5 37        -0.785       0.000      0.015
 C10  C2   H2   C7 #7         37 37  5 37         0.760       0.000      0.015
 C1   C5   O1   O2 #14        20 41 32 32        -1.805       0.013      0.180
 C1   C5   O2   O1 #13        20 41 32 32         1.733       0.012      0.180
 O1   C5   O2   C1 #1         32 41 32 20        -2.031       0.016      0.180
 C2   C7   C6   C8 #8         37 37  1 37         0.000       0.000      0.040
 C2   C7   C8   C6 #6         37 37 37  1         0.000       0.000      0.040
 C6   C7   C8   C2 #2          1 37 37 37         0.000       0.000      0.040
 C7   C8   C9   H12 #25       37 37 37  5         1.144       0.000      0.015
 C7   C8   H12  C9 #9         37 37  5 37        -1.175       0.000      0.015
 C9   C8   H12  C7 #7         37 37  5 37         1.144       0.000      0.015
 C8   C9   N2   H13 #26       37 37 38  5         0.122       0.000      0.046
 C8   C9   H13  N2 #12        37 37  5 38        -0.118       0.000      0.046
 N2   C9   H13  C8 #8         38 37  5 37         0.112       0.000      0.046
 C2   C10  N2   H14 #27       37 37 38  5         0.079       0.000      0.046
 C2   C10  H14  N2 #12        37 37  5 38        -0.077       0.000      0.046
 N2   C10  H14  C2 #2         38 37  5 37         0.073       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0429


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C3 #3      C4 #4      N1       20  20  20  34     4     -18.236     0.000   0.000   0.000   0.000
 C1   C3 #3      C4 #4      H7       20  20  20   5     0      96.955     0.183  -0.057   0.000   0.307
 C1   C3 #3      C4 #4      H8       20  20  20   5     0    -134.479     0.256  -0.057   0.000   0.307
 C1   C6 #6      C7 #7      C2       20   1  37  37     0      92.623     0.114   0.000   0.000   0.200
 C1   C6 #6      C7 #7      C8       20   1  37  37     0     -87.351     0.086   0.000   0.000   0.200
 C1   C6 #6      O3 #15     H1       20   1   6  21     0     170.912     0.011   0.000   0.000   0.200
 C1   N1 #11     C4 #4      C3       20  34  20  20     4      18.419     0.155   0.000   0.000   0.198
 C1   N1 #11     C4 #4      H7       20  34  20   5     0     -98.864     0.143   0.000   0.000   0.198
 C1   N1 #11     C4 #4      H8       20  34  20   5     0     136.277     0.164   0.000   0.000   0.198
 C2   C7 #7      C6 #6      O3       37  37   1   6     0     -26.861     0.087   0.000   0.000   0.150
 C2   C7 #7      C6 #6      H11      37  37   1   5     0    -143.012     0.113   0.000  -0.420   0.391
 C2   C7 #7      C8 #8      C9       37  37  37  37     0      -0.066     0.000   0.000   7.000   0.000
 C2   C7 #7      C8 #8      H12      37  37  37   5     0    -178.721     0.003   0.000   7.000   0.000
 C2   C10 #10    N2 #12     C9       37  37  38  37     0       0.521     0.001   0.000   7.000   0.000
 C3   C1 #1      C5 #5      O1       20  20  41  32     0     -75.620     0.000   0.000   0.000   0.000
 C3   C1 #1      C5 #5      O2       20  20  41  32     0     102.414     0.000   0.000   0.000   0.000
 C3   C1 #1      C6 #6      C7       20  20   1  37     0    -171.019     0.019   0.000   0.000   0.350
 C3   C1 #1      C6 #6      O3       20  20   1   6     0     -51.676     0.016   0.000   0.000   0.350
 C3   C1 #1      C6 #6      H11      20  20   1   5     0      64.791     0.006   0.000   0.000   0.361
 C3   C1 #1      N1 #11     C4       20  20  34  20     4     -18.262     0.156   0.000   0.000   0.198
 C3   C1 #1      N1 #11     H3       20  20  34  36     0     102.520     0.159   0.000   0.000   0.198
 C3   C1 #1      N1 #11     H4       20  20  34  36     0    -133.350     0.175   0.000   0.000   0.198
 C3   C4 #4      N1 #11     H3       20  20  34  36     0     -95.277     0.126   0.000   0.000   0.198
 C3   C4 #4      N1 #11     H4       20  20  34  36     0     124.142     0.196   0.000   0.000   0.198
 C4   C3 #3      C1 #1      C5       20  20  20  41     0     -94.051     0.121   0.000   0.000   0.200
 C4   C3 #3      C1 #1      C6       20  20  20   1     0     131.691     0.081  -0.063  -0.064   0.140
 C4   C3 #3      C1 #1      N1       20  20  20  34     4      17.371     0.000   0.000   0.000   0.000
 C4   N1 #11     C1 #1      C5       20  34  20  41     0      95.860     0.129   0.000   0.000   0.198
 C4   N1 #11     C1 #1      C6       20  34  20   1     0    -136.377     0.164   0.000   0.000   0.198
 C5   C1 #1      C3 #3      H5       41  20  20   5     0      22.289     0.139   0.000   0.000   0.200
 C5   C1 #1      C3 #3      H6       41  20  20   5     0     151.070     0.094   0.000   0.000   0.200
 C5   C1 #1      C6 #6      C7       41  20   1  37     0      54.429     0.007   0.000   0.000   0.350
 C5   C1 #1      C6 #6      O3       41  20   1   6     0     173.772     0.009   0.000   0.000   0.350
 C5   C1 #1      C6 #6      H11      41  20   1   5     0     -69.762     0.022   0.000   0.000   0.350
 C5   C1 #1      N1 #11     H3       41  20  34  36     0    -143.359     0.133   0.000   0.000   0.198
 C5   C1 #1      N1 #11     H4       41  20  34  36     0     -19.229     0.152   0.000   0.000   0.198
 C6   C1 #1      C3 #3      H5        1  20  20   5     0    -111.969     0.423   0.067   0.081   0.347
 C6   C1 #1      C3 #3      H6        1  20  20   5     0      16.812     0.356   0.067   0.081   0.347
 C6   C1 #1      C5 #5      O1        1  20  41  32     0      60.516     0.000   0.000   0.000   0.000
 C6   C1 #1      C5 #5      O2        1  20  41  32     0    -121.450     0.000   0.000   0.000   0.000
 C6   C1 #1      N1 #11     H3        1  20  34  36     0     -15.596     0.167   0.000   0.000   0.198
 C6   C1 #1      N1 #11     H4        1  20  34  36     0     108.534     0.181   0.000   0.000   0.198
 C6   C7 #7      C2 #2      C10       1  37  37  37     0     179.468     0.001   0.000   7.000   0.000
 C6   C7 #7      C2 #2      H2        1  37  37   5     0       0.365     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9        1  37  37  37     0     179.910     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H12       1  37  37   5     0       1.255     0.003   0.000   7.000   0.000
 C7   C2 #2      C10 #10    N2       37  37  37  38     0       0.345     0.000   0.000   7.000   0.000
 C7   C2 #2      C10 #10    H14      37  37  37   5     0    -179.563     0.000   0.000   7.000   0.000
 C7   C6 #6      C1 #1      N1       37   1  20  34     0     -72.222     0.035   0.000   0.000   0.350
 C7   C6 #6      O3 #15     H1       37   1   6  21     0     -66.213     1.592   0.712   1.320  -0.507
 C7   C8 #8      C9 #9      N2       37  37  37  38     0       0.996     0.002   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H13      37  37  37   5     0    -178.862     0.003   0.000   7.000   0.000
 C8   C7 #7      C2 #2      C10      37  37  37  37     0      -0.557     0.001   0.000   7.000   0.000
 C8   C7 #7      C2 #2      H2       37  37  37   5     0    -179.660     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      O3       37  37   1   6     0     153.165     0.063   0.000   0.000   0.150
 C8   C7 #7      C6 #6      H11      37  37   1   5     0      37.014    -0.027   0.000  -0.420   0.391
 C8   C9 #9      N2 #12     C10      37  37  38  37     0      -1.204     0.003   0.000   7.000   0.000
 C9   N2 #12     C10 #10    H14      37  38  37   5     0    -179.567     0.000   0.000   7.000   0.000
 C10  N2 #12     C9 #9      H13      37  38  37   5     0     178.661     0.004   0.000   7.000   0.000
 N1   C1 #1      C3 #3      H5       34  20  20   5     0     133.711     0.175   0.000   0.000   0.200
 N1   C1 #1      C3 #3      H6       34  20  20   5     0     -97.507     0.138   0.000   0.000   0.200
 N1   C1 #1      C5 #5      O1       34  20  41  32     0    -171.693     0.000   0.000   0.000   0.000
 N1   C1 #1      C5 #5      O2       34  20  41  32     0       6.341     0.000   0.000   0.000   0.000
 N1   C1 #1      C6 #6      O3       34  20   1   6     0      47.122     0.038   0.000   0.000   0.350
 N1   C1 #1      C6 #6      H11      34  20   1   5     0     163.588     0.061   0.000   0.000   0.350
 N1   C4 #4      C3 #3      H5       34  20  20   5     0    -135.977     0.167   0.000   0.000   0.200
 N1   C4 #4      C3 #3      H6       34  20  20   5     0      98.191     0.142   0.000   0.000   0.200
 N2   C9 #9      C8 #8      H12      38  37  37   5     0     179.686     0.000   0.000   7.000   0.000
 N2   C10 #10    C2 #2      H2       38  37  37   5     0     179.475     0.001   0.000   7.000   0.000
 H1   O3 #15     C6 #6      H11      21   6   1   5     0      52.097     0.324   0.596  -0.276   0.346
 H2   C2 #2      C10 #10    H14       5  37  37   5     0      -0.432     0.000   0.000   7.000   0.000
 H3   N1 #11     C4 #4      H7       36  34  20   5     0     147.440     0.112   0.000   0.000   0.198
 H3   N1 #11     C4 #4      H8       36  34  20   5     0      22.582     0.136   0.000   0.000   0.198
 H4   N1 #11     C4 #4      H7       36  34  20   5     0       6.859     0.192   0.000   0.000   0.198
 H4   N1 #11     C4 #4      H8       36  34  20   5     0    -117.999     0.197   0.000   0.000   0.198
 H5   C3 #3      C4 #4      H7        5  20  20   5     0     -20.785     0.310   0.000   0.000   0.424
 H5   C3 #3      C4 #4      H8        5  20  20   5     0     107.780     0.382   0.000   0.000   0.424
 H6   C3 #3      C4 #4      H7        5  20  20   5     0    -146.618     0.249   0.000   0.000   0.424
 H6   C3 #3      C4 #4      H8        5  20  20   5     0     -18.052     0.336   0.000   0.000   0.424
 H12  C8 #8      C9 #9      H13       5  37  37   5     0      -0.172     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.9916


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     5.029    27.527    60.125   -32.599   -25.074     2.576

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #2      C1 #1       3.441    0.126    0.525   -0.400   -4.291  4.075  0.067 
 C5 #5      C2 #2       4.057   -0.067    0.075   -0.142  -10.564  4.095  0.067 
 C5 #5      C4 #4       2.983    1.001    1.852   -0.851   33.761  3.961  0.068 
 C6 #6      C4 #4       3.412    0.052    0.396   -0.345   14.379  3.938  0.068 
 C7 #7      C3 #3       3.961   -0.065    0.095   -0.160    0.000  4.075  0.067 
 C7 #7      C4 #4       4.416   -0.055    0.023   -0.079   -5.036  4.075  0.067 
 C7 #7      C5 #5       3.018    1.302    2.266   -0.964  -10.146  4.095  0.067 
 C8 #8      C1 #1       3.357    0.226    0.694   -0.468   -4.396  4.075  0.067 
 C8 #8      C5 #5       3.205    0.568    1.223   -0.655  -13.327  4.095  0.067 
 C9 #9      C1 #1       4.581   -0.047    0.014   -0.062    4.601  4.075  0.067 
 C9 #9      C2 #2       2.725    5.028    7.201   -2.173   -2.154  4.193  0.068 
 C9 #9      C5 #5       4.311   -0.061    0.034   -0.096   10.611  4.095  0.067 
 C9 #9      C6 #6       3.794   -0.049    0.163   -0.212    4.390  4.075  0.067 
 C10 #10    C1 #1       4.644   -0.044    0.012   -0.056    4.539  4.075  0.067 
 C10 #10    C6 #6       3.818   -0.052    0.151   -0.204    4.364  4.075  0.067 
 C10 #10    C8 #8       2.724    5.049    7.228   -2.179   -2.155  4.193  0.068 
 N1 #11     C2 #2       3.494    0.066    0.424   -0.358   11.863  4.055  0.068 
 N1 #11     C7 #7       3.194    0.523    1.163   -0.639    9.300  4.055  0.068 
 N1 #11     C8 #8       4.233   -0.063    0.039   -0.102    9.816  4.055  0.068 
 N1 #11     C10 #10     4.663   -0.043    0.011   -0.054   -9.515  4.055  0.068 
 N2 #12     C6 #6       4.337   -0.048    0.014   -0.062  -19.876  3.843  0.069 
 N2 #12     C7 #7       2.820    2.110    3.350   -1.240    7.720  3.995  0.065 
 O1 #13     C3 #3       3.160    0.185    0.639   -0.454    0.000  3.795  0.069 
 O1 #13     C4 #4       3.961   -0.065    0.040   -0.104  -35.168  3.795  0.069 
 O1 #13     C6 #6       3.016    0.459    1.071   -0.613  -30.961  3.795  0.069 
 O1 #13     C7 #7       3.509    0.004    0.284   -0.281   12.050  3.955  0.064 
 O1 #13     C8 #8       3.308    0.156    0.567   -0.411   13.352  3.955  0.064 
 O1 #13     C9 #9       4.457   -0.045    0.014   -0.059  -10.609  3.955  0.064 
 O1 #13     N1 #11      3.679   -0.071    0.097   -0.168   50.728  3.767  0.072 
 O2 #14     C2 #2       4.309   -0.052    0.021   -0.073   10.285  3.955  0.064 
 O2 #14     C3 #3       3.334    0.022    0.343   -0.321    0.000  3.795  0.069 
 O2 #14     C4 #4       3.149    0.201    0.665   -0.464  -44.097  3.795  0.069 
 O2 #14     C6 #6       3.465   -0.034    0.215   -0.250  -27.006  3.795  0.069 
 O2 #14     C7 #7       3.589   -0.026    0.216   -0.242   11.784  3.955  0.064 
 O2 #14     C8 #8       3.755   -0.057    0.124   -0.180   11.781  3.955  0.064 
 O2 #14     N1 #11      2.593    3.047    4.653   -1.606   71.577  3.767  0.072 
 O3 #15     C2 #2       2.784    1.975    3.148   -1.173    8.963  3.936  0.063 
 O3 #15     C3 #3       2.939    0.615    1.299   -0.684    0.000  3.771  0.068 
 O3 #15     C4 #4       3.551   -0.056    0.145   -0.201  -29.599  3.771  0.068 
 O3 #15     C5 #5       3.790   -0.067    0.069   -0.136  -38.413  3.799  0.067 
 O3 #15     C8 #8       3.661   -0.045    0.156   -0.201    6.846  3.936  0.063 
 O3 #15     C10 #10     4.146   -0.057    0.032   -0.089   -8.611  3.936  0.063 
 O3 #15     N1 #11      2.808    1.101    2.015   -0.914   50.017  3.742  0.071 
 H1 #16     C1 #1       3.239   -0.033    0.038   -0.071   12.148  3.276  0.033 
 H1 #16     C2 #2       2.886    0.053    0.236   -0.183   -6.787  3.403  0.031 
 H1 #16     C7 #7       2.564    0.458    0.850   -0.391   -5.468  3.403  0.031 
 H1 #16     C8 #8       3.701   -0.026    0.011   -0.036   -5.312  3.403  0.031 
 H2 #17     C1 #1       3.577   -0.028    0.030   -0.058    5.507  3.599  0.028 
 H2 #17     C6 #6       2.817    0.238    0.513   -0.275    5.518  3.599  0.028 
 H2 #17     C8 #8       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #17     C9 #9       3.808   -0.025    0.023   -0.048    2.066  3.793  0.025 
 H2 #17     N1 #11      3.280   -0.018    0.084   -0.102  -12.625  3.563  0.030 
 H2 #17     N2 #12      3.371   -0.031    0.043   -0.074   -6.771  3.450  0.032 
 H2 #17     O3 #15      2.511    0.500    0.935   -0.435  -13.224  3.325  0.035 
 H2 #17     H1 #16      2.695   -0.020    0.033   -0.053    7.259  2.792  0.021 
 H3 #18     C2 #2       3.039   -0.003    0.128   -0.131   -7.257  3.403  0.031 
 H3 #18     C3 #3       2.685    0.125    0.365   -0.241    0.000  3.276  0.033 
 H3 #18     C5 #5       3.326   -0.033    0.030   -0.062   28.919  3.299  0.033 
 H3 #18     C6 #6       2.548    0.309    0.646   -0.337   18.268  3.276  0.033 
 H3 #18     C7 #7       3.067   -0.009    0.114   -0.123   -6.879  3.403  0.031 
 H3 #18     O3 #15      2.326   -0.016    0.040   -0.056  -42.761  2.469  0.019 
 H3 #18     H2 #17      2.552   -0.011    0.065   -0.076    8.616  2.792  0.021 
 H4 #19     C2 #2       3.548   -0.029    0.018   -0.048   -6.230  3.403  0.031 
 H4 #19     C3 #3       2.910    0.001    0.144   -0.143    0.000  3.276  0.033 
 H4 #19     C5 #5       2.400    0.748    1.261   -0.513   39.848  3.299  0.033 
 H4 #19     C6 #6       3.101   -0.029    0.066   -0.095   15.061  3.276  0.033 
 H4 #19     C7 #7       3.336   -0.031    0.040   -0.071   -6.332  3.403  0.031 
 H4 #19     O2 #14      1.977    0.130    0.299   -0.169  -66.359  2.494  0.019 
 H5 #20     C5 #5       2.716    0.446    0.807   -0.361    0.000  3.633  0.027 
 H5 #20     C6 #6       3.359   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H5 #20     N1 #11      3.030    0.046    0.216   -0.171    0.000  3.563  0.030 
 H5 #20     O1 #13      2.956    0.012    0.173   -0.161    0.000  3.368  0.034 
 H5 #20     O2 #14      3.533   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H6 #21     C5 #5       3.504   -0.026    0.043   -0.070    0.000  3.633  0.027 
 H6 #21     C6 #6       2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H6 #21     N1 #11      2.732    0.343    0.675   -0.332    0.000  3.563  0.030 
 H6 #21     O3 #15      2.594    0.316    0.669   -0.353    0.000  3.325  0.035 
 H6 #21     H3 #18      2.938   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H7 #22     C1 #1       2.716    0.403    0.751   -0.348    0.000  3.599  0.028 
 H7 #22     C5 #5       3.042    0.065    0.239   -0.174    0.000  3.633  0.027 
 H7 #22     O2 #14      2.906    0.032    0.212   -0.180    0.000  3.368  0.034 
 H7 #22     H4 #19      2.310    0.066    0.210   -0.145    0.000  2.792  0.021 
 H7 #22     H5 #20      2.481    0.054    0.193   -0.139    0.000  2.970  0.022 
 H7 #22     H6 #21      3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H8 #23     C1 #1       3.025    0.060    0.234   -0.174    0.000  3.599  0.028 
 H8 #23     H3 #18      2.411    0.019    0.128   -0.110    0.000  2.792  0.021 
 H8 #23     H4 #19      2.862   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H8 #23     H5 #20      2.934   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H8 #23     H6 #21      2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H11 #24    C2 #2       3.379   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H11 #24    C3 #3       2.934    0.118    0.329   -0.211    0.000  3.599  0.028 
 H11 #24    C5 #5       2.891    0.179    0.421   -0.242    0.000  3.633  0.027 
 H11 #24    C8 #8       2.692    0.746    1.196   -0.450    0.000  3.793  0.025 
 H11 #24    C9 #9       4.043   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H11 #24    N1 #11      3.484   -0.029    0.040   -0.069    0.000  3.563  0.030 
 H11 #24    O1 #13      2.884    0.042    0.232   -0.189    0.000  3.368  0.034 
 H11 #24    H1 #16      2.206    0.155    0.350   -0.195    0.000  2.792  0.021 
 H11 #24    H6 #21      2.938   -0.022    0.025   -0.046    0.000  2.970  0.022 
 H12 #25    C1 #1       3.416   -0.025    0.054   -0.079    5.763  3.599  0.028 
 H12 #25    C2 #2       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #25    C5 #5       2.984    0.099    0.296   -0.197   14.298  3.633  0.027 
 H12 #25    C6 #6       2.754    0.333    0.650   -0.318    5.642  3.599  0.028 
 H12 #25    C10 #10     3.811   -0.025    0.023   -0.048    2.064  3.793  0.025 
 H12 #25    N2 #12      3.377   -0.032    0.042   -0.073   -6.759  3.450  0.032 
 H12 #25    O1 #13      2.674    0.233    0.541   -0.308  -16.457  3.368  0.034 
 H12 #25    H11 #24     2.553    0.023    0.138   -0.115    0.000  2.970  0.022 
 H13 #26    C2 #2       3.811   -0.025    0.023   -0.048   -1.935  3.793  0.025 
 H13 #26    C7 #7       3.398   -0.004    0.097   -0.101   -1.555  3.793  0.025 
 H13 #26    C10 #10     3.260    0.026    0.158   -0.132    1.806  3.793  0.025 
 H13 #26    H12 #25     2.473    0.058    0.199   -0.142    2.221  2.970  0.022 
 H14 #27    C7 #7       3.400   -0.004    0.096   -0.100   -1.554  3.793  0.025 
 H14 #27    C8 #8       3.809   -0.025    0.023   -0.048   -1.936  3.793  0.025 
 H14 #27    C9 #9       3.258    0.027    0.159   -0.132    1.807  3.793  0.025 
 H14 #27    H2 #17      2.474    0.058    0.199   -0.142    2.220  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAFKIU

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           6
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S          11
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        64    C2 #2        64    C3 #3         1    C4 #4         1
 N1 #5        40    N2 #6        40    N3 #7        65    N4 #8        65
 N5 #9        46    N6 #10       46    O1 #11       59    O2 #12        7
 O3 #13        7    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5B    C2 #2       C5B    C3 #3       CR     C4 #4       CR  
 N1 #5       NC=N   N2 #6       NC=N   N3 #7       N5A    N4 #8       N5A 
 N5 #9       N=O    N6 #10      N=O    O1 #11      OFUR   O2 #12      O=N 
 O3 #13      O=N    H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.372    C2 #2      0.372    C3 #3      0.369    C4 #4      0.369
 N1 #5     -0.287    N2 #6     -0.287    N3 #7     -0.410    N4 #8     -0.410
 N5 #9     -0.003    N6 #10    -0.003    O1 #11     0.242    O2 #12    -0.162
 O3 #13    -0.162    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #7      0.000    N4 #8      0.000
 N5 #9      0.000    N6 #10     0.000    O1 #11     0.000    O2 #12     0.000
 O3 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.68068
 
 Bond Stretching          1.57454
 Angle Bending            3.09757
 Out-of-Plane Bending    -0.12048
 Stretch-Bend             0.26692
 Bond Torsion
     Rotatable Bonds      0.29020
     Ring Bonds          -0.55693
     Total Torsion       -0.26673
 Nonbonded
     vdW Repulsion       36.60236
     vdW Attraction     -18.55486
     Net vdW             18.04750
 Electrostatic           -9.91864
 
     RMS gradient =  1.96E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         64   64     0      1.430    1.418    0.012     0.044     4.313
 C1 #1      N1 #5         64   40     0      1.376    1.351    0.025     0.278     6.644
 C1 #1      N4 #8         64   65     0      1.337    1.335    0.002     0.002     8.258
 C2 #2      N2 #6         64   40     0      1.376    1.351    0.025     0.279     6.644
 C2 #2      N3 #7         64   65     0      1.337    1.335    0.002     0.002     8.258
 C3 #3      C4 #4          1    1     0      1.533    1.508    0.025     0.184     4.258
 C3 #3      N1 #5          1   40     0      1.475    1.446    0.029     0.277     4.922
 C3 #3      H1 #14         1    5     0      1.098    1.093    0.005     0.008     4.766
 C3 #3      H2 #15         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #4      N2 #6          1   40     0      1.475    1.446    0.029     0.277     4.922
 C4 #4      H3 #16         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #4      H4 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 N1 #5      N5 #9         40   46     0      1.353    1.335    0.018     0.103     4.727
 N2 #6      N6 #10        40   46     0      1.353    1.335    0.018     0.103     4.727
 N3 #7      O1 #11        65   59     0      1.387    1.388   -0.001     0.000     4.756
 N4 #8      O1 #11        65   59     0      1.387    1.388   -0.001     0.000     4.756
 N5 #9      O2 #12        46    7     0      1.235    1.235    0.000     0.000     9.329
 N6 #10     O3 #13        46    7     0      1.235    1.235    0.000     0.000     9.329

      TOTAL BOND STRAIN ENERGY =     1.5745


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    64   64   40    0     121.980    123.853     -1.873      0.072      0.928
 C2   C1 #1      N4    64   64   65    0     108.829    113.570     -4.741      0.466      0.916
 N1   C1 #1      N4    40   64   65    0     129.191    129.125      0.066      0.000      0.958
 C1   C2 #2      N2    64   64   40    0     121.980    123.853     -1.873      0.072      0.928
 C1   C2 #2      N3    64   64   65    0     108.831    113.570     -4.739      0.466      0.916
 N2   C2 #2      N3    40   64   65    0     129.188    129.125      0.063      0.000      0.958
 C4   C3 #3      N1     1    1   40    0     111.361    108.678      2.683      0.175      1.130
 C4   C3 #3      H1     1    1    5    0     110.030    110.549     -0.519      0.004      0.636
 C4   C3 #3      H2     1    1    5    0     108.101    110.549     -2.448      0.085      0.636
 N1   C3 #3      H1    40    1    5    0     108.938    109.870     -0.932      0.014      0.719
 N1   C3 #3      H2    40    1    5    0     110.901    109.870      1.031      0.017      0.719
 H1   C3 #3      H2     5    1    5    0     107.430    108.836     -1.406      0.023      0.516
 C3   C4 #4      N2     1    1   40    0     111.358    108.678      2.680      0.175      1.130
 C3   C4 #4      H3     1    1    5    0     110.030    110.549     -0.519      0.004      0.636
 C3   C4 #4      H4     1    1    5    0     108.101    110.549     -2.448      0.085      0.636
 N2   C4 #4      H3    40    1    5    0     108.936    109.870     -0.934      0.014      0.719
 N2   C4 #4      H4    40    1    5    0     110.904    109.870      1.034      0.017      0.719
 H3   C4 #4      H4     5    1    5    0     107.433    108.836     -1.403      0.022      0.516
 C1   N1 #5      C3    64   40    1    0     115.864    115.483      0.381      0.003      1.064
 C1   N1 #5      N5    64   40   46    0     117.087    116.345      0.742      0.014      1.189
 C3   N1 #5      N5     1   40   46    0     125.195    122.982      2.213      0.108      1.025
 C2   N2 #6      C4    64   40    1    0     115.866    115.483      0.383      0.003      1.064
 C2   N2 #6      N6    64   40   46    0     117.087    116.345      0.742      0.014      1.189
 C4   N2 #6      N6     1   40   46    0     125.193    122.982      2.211      0.108      1.025
 C2   N3 #7      O1    64   65   59    0     105.383    103.452      1.931      0.144      1.788
 C1   N4 #8      O1    64   65   59    0     105.386    103.452      1.934      0.145      1.788
 N1   N5 #9      O2    40   46    7    0     113.432    111.405      2.027      0.147      1.650
 N2   N6 #10     O3    40   46    7    0     113.431    111.405      2.026      0.146      1.650
 N3   O1 #11     N4    65   59   65    0     111.531    107.683      3.848      0.554      1.754

     TOTAL ANGLE STRAIN ENERGY =     3.0976


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    64   64   40    0     121.980     -1.873      0.012     -0.017      0.300
 N1   C1 #1      C2    40   64   64    0     121.980     -1.873      0.025     -0.035      0.300
 C2   C1 #1      N4    64   64   65    0     108.829     -4.741      0.012     -0.011      0.079
 N4   C1 #1      C2    65   64   64    0     108.829     -4.741      0.002     -0.008      0.403
 N1   C1 #1      N4    40   64   65    0     129.191      0.066      0.025      0.001      0.300
 N4   C1 #1      N1    65   64   40    0     129.191      0.066      0.002      0.000      0.300
 C1   C2 #2      N2    64   64   40    0     121.980     -1.873      0.012     -0.017      0.300
 N2   C2 #2      C1    40   64   64    0     121.980     -1.873      0.025     -0.035      0.300
 C1   C2 #2      N3    64   64   65    0     108.831     -4.739      0.012     -0.011      0.079
 N3   C2 #2      C1    65   64   64    0     108.831     -4.739      0.002     -0.008      0.403
 N2   C2 #2      N3    40   64   65    0     129.188      0.063      0.025      0.001      0.300
 N3   C2 #2      N2    65   64   40    0     129.188      0.063      0.002      0.000      0.300
 C4   C3 #3      N1     1    1   40    0     111.361      2.683      0.025      0.051      0.300
 N1   C3 #3      C4    40    1    1    0     111.361      2.683      0.029      0.058      0.300
 C4   C3 #3      H1     1    1    5    0     110.030     -0.519      0.025     -0.007      0.227
 H1   C3 #3      C4     5    1    1    0     110.030     -0.519      0.005      0.000      0.070
 C4   C3 #3      H2     1    1    5    0     108.101     -2.448      0.025     -0.035      0.227
 H2   C3 #3      C4     5    1    1    0     108.101     -2.448      0.004     -0.002      0.070
 N1   C3 #3      H1    40    1    5    0     108.938     -0.932      0.029     -0.023      0.335
 H1   C3 #3      N1     5    1   40    0     108.938     -0.932      0.005      0.000      0.023
 N1   C3 #3      H2    40    1    5    0     110.901      1.031      0.029      0.025      0.335
 H2   C3 #3      N1     5    1   40    0     110.901      1.031      0.004      0.000      0.023
 H1   C3 #3      H2     5    1    5    0     107.430     -1.406      0.005     -0.002      0.115
 H2   C3 #3      H1     5    1    5    0     107.430     -1.406      0.004     -0.001      0.115
 C3   C4 #4      N2     1    1   40    0     111.358      2.680      0.025      0.051      0.300
 N2   C4 #4      C3    40    1    1    0     111.358      2.680      0.029      0.058      0.300
 C3   C4 #4      H3     1    1    5    0     110.030     -0.519      0.025     -0.007      0.227
 H3   C4 #4      C3     5    1    1    0     110.030     -0.519      0.005      0.000      0.070
 C3   C4 #4      H4     1    1    5    0     108.101     -2.448      0.025     -0.035      0.227
 H4   C4 #4      C3     5    1    1    0     108.101     -2.448      0.004     -0.002      0.070
 N2   C4 #4      H3    40    1    5    0     108.936     -0.934      0.029     -0.023      0.335
 H3   C4 #4      N2     5    1   40    0     108.936     -0.934      0.005      0.000      0.023
 N2   C4 #4      H4    40    1    5    0     110.904      1.034      0.029      0.025      0.335
 H4   C4 #4      N2     5    1   40    0     110.904      1.034      0.004      0.000      0.023
 H3   C4 #4      H4     5    1    5    0     107.433     -1.403      0.005     -0.002      0.115
 H4   C4 #4      H3     5    1    5    0     107.433     -1.403      0.004     -0.002      0.115
 C1   N1 #5      C3    64   40    1    0     115.864      0.381      0.025      0.007      0.300
 C3   N1 #5      C1     1   40   64    0     115.864      0.381      0.029      0.008      0.300
 C1   N1 #5      N5    64   40   46    0     117.087      0.742      0.025      0.014      0.300
 N5   N1 #5      C1    46   40   64    0     117.087      0.742      0.018      0.010      0.300
 C3   N1 #5      N5     1   40   46    0     125.195      2.213      0.029      0.048      0.300
 N5   N1 #5      C3    46   40    1    0     125.195      2.213      0.018      0.030      0.300
 C2   N2 #6      C4    64   40    1    0     115.866      0.383      0.025      0.007      0.300
 C4   N2 #6      C2     1   40   64    0     115.866      0.383      0.029      0.008      0.300
 C2   N2 #6      N6    64   40   46    0     117.087      0.742      0.025      0.014      0.300
 N6   N2 #6      C2    46   40   64    0     117.087      0.742      0.018      0.010      0.300
 C4   N2 #6      N6     1   40   46    0     125.193      2.211      0.029      0.048      0.300
 N6   N2 #6      C4    46   40    1    0     125.193      2.211      0.018      0.029      0.300
 C2   N3 #7      O1    64   65   59    0     105.383      1.931      0.002      0.005      0.594
 O1   N3 #7      C2    59   65   64    0     105.383      1.931     -0.001     -0.006      1.177
 C1   N4 #8      O1    64   65   59    0     105.386      1.934      0.002      0.005      0.594
 O1   N4 #8      C1    59   65   64    0     105.386      1.934     -0.001     -0.006      1.177
 N1   N5 #9      O2    40   46    7    0     113.432      2.027      0.018      0.027      0.300
 O2   N5 #9      N1     7   46   40    0     113.432      2.027      0.000      0.001      0.300
 N2   N6 #10     O3    40   46    7    0     113.431      2.026      0.018      0.027      0.300
 O3   N6 #10     N2     7   46   40    0     113.431      2.026      0.000      0.001      0.300
 N3   O1 #11     N4    65   59   65    0     111.531      3.848     -0.001     -0.003      0.300
 N4   O1 #11     N3    65   59   65    0     111.531      3.848     -0.001     -0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2669


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   N4 #8         64 64 40 65         0.190       0.000      0.040
 C2   C1   N4   N1 #5         64 64 65 40        -0.170       0.000      0.040
 N1   C1   N4   C2 #2         40 64 65 64         0.208       0.000      0.040
 C1   C2   N2   N3 #7         64 64 40 65         0.189       0.000      0.040
 C1   C2   N3   N2 #6         64 64 65 40        -0.169       0.000      0.040
 N2   C2   N3   C1 #1         40 64 65 64         0.207       0.000      0.040
 C1   N1   C3   N5 #9         64 40  1 46       -13.036      -0.019     -0.005
 C1   N1   N5   C3 #3         64 40 46  1        13.178      -0.019     -0.005
 C3   N1   N5   C1 #1          1 40 46 64       -14.381      -0.023     -0.005
 C2   N2   C4   N6 #10        64 40  1 46       -13.037      -0.019     -0.005
 C2   N2   N6   C4 #4         64 40 46  1        13.179      -0.019     -0.005
 C4   N2   N6   C2 #2          1 40 46 64       -14.382      -0.023     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1205


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      N2 #6      C4       64  64  40   1     0      13.130     0.186   0.000   3.600   0.000
 C1   C2 #2      N2 #6      N6       64  64  40  46     0     178.453     0.003   0.000   3.600   0.000
 C1   C2 #2      N3 #7      O1       64  64  65  59     0      -1.635     0.006   0.000   7.000   0.000
 C1   N1 #5      C3 #3      C4       64  40   1   1     0     -40.209     0.061   0.000   0.000   0.250
 C1   N1 #5      C3 #3      H1       64  40   1   5     0      81.327     0.070   0.000   0.000   0.250
 C1   N1 #5      C3 #3      H2       64  40   1   5     0    -160.638     0.059   0.000   0.000   0.250
 C1   N1 #5      N5 #9      O2       64  40  46   7     0    -172.916     0.055   0.000   3.600   0.000
 C1   N4 #8      O1 #11     N3       64  65  59  65     0       0.656     0.001   0.000   7.000   0.000
 C2   C1 #1      N1 #5      C3       64  64  40   1     0      13.129     0.186   0.000   3.600   0.000
 C2   C1 #1      N1 #5      N5       64  64  40  46     0     178.453     0.003   0.000   3.600   0.000
 C2   C1 #1      N4 #8      O1       64  64  65  59     0      -1.636     0.006   0.000   7.000   0.000
 C2   N2 #6      C4 #4      C3       64  40   1   1     0     -40.208     0.061   0.000   0.000   0.250
 C2   N2 #6      C4 #4      H3       64  40   1   5     0      81.323     0.070   0.000   0.000   0.250
 C2   N2 #6      C4 #4      H4       64  40   1   5     0    -160.636     0.059   0.000   0.000   0.250
 C2   N2 #6      N6 #10     O3       64  40  46   7     0    -172.916     0.055   0.000   3.600   0.000
 C2   N3 #7      O1 #11     N4       64  65  59  65     0       0.654     0.001   0.000   7.000   0.000
 C3   C4 #4      N2 #6      N6        1   1  40  46     0     155.815     0.088   0.000   0.000   0.250
 C3   N1 #5      C1 #1      N4        1  40  64  65     0    -167.116     0.179   0.000   3.600   0.000
 C3   N1 #5      N5 #9      O2        1  40  46   7     0      -9.115     0.090   0.000   3.600   0.000
 C4   C3 #3      N1 #5      N5        1   1  40  46     0     155.814     0.088   0.000   0.000   0.250
 C4   N2 #6      C2 #2      N3        1  40  64  65     0    -167.114     0.179   0.000   3.600   0.000
 C4   N2 #6      N6 #10     O3        1  40  46   7     0      -9.115     0.090   0.000   3.600   0.000
 N1   C1 #1      C2 #2      N2       40  64  64  40     0       1.739     0.006   0.000   7.000   0.000
 N1   C1 #1      C2 #2      N3       40  64  64  65     0    -178.061     0.008   0.000   7.000   0.000
 N1   C1 #1      N4 #8      O1       40  64  65  59     0     178.583     0.004   0.000   7.000   0.000
 N1   C3 #3      C4 #4      N2       40   1   1  40     0      53.688     0.008   0.000   0.000   0.300
 N1   C3 #3      C4 #4      H3       40   1   1   5     0     -67.205     0.011   0.000   0.000   0.300
 N1   C3 #3      C4 #4      H4       40   1   1   5     0     175.752     0.004   0.000   0.000   0.300
 N2   C2 #2      C1 #1      N4       40  64  64  65     0    -178.060     0.008   0.000   7.000   0.000
 N2   C2 #2      N3 #7      O1       40  64  65  59     0     178.583     0.004   0.000   7.000   0.000
 N2   C4 #4      C3 #3      H1       40   1   1   5     0     -67.209     0.011   0.000   0.000   0.300
 N2   C4 #4      C3 #3      H2       40   1   1   5     0     175.751     0.004   0.000   0.000   0.300
 N3   C2 #2      C1 #1      N4       65  64  64  65     0       2.139     0.010   0.000   7.000   0.000
 N3   C2 #2      N2 #6      N6       65  64  40  46     0      -1.791     0.004   0.000   3.600   0.000
 N4   C1 #1      N1 #5      N5       65  64  40  46     0      -1.792     0.004   0.000   3.600   0.000
 N5   N1 #5      C3 #3      H1       46  40   1   5     0     -82.650     0.078   0.000   0.000   0.250
 N5   N1 #5      C3 #3      H2       46  40   1   5     0      35.385     0.090   0.000   0.000   0.250
 N6   N2 #6      C4 #4      H3       46  40   1   5     0     -82.653     0.078   0.000   0.000   0.250
 N6   N2 #6      C4 #4      H4       46  40   1   5     0      35.387     0.090   0.000   0.000   0.250
 H1   C3 #3      C4 #4      H3        5   1   1   5     0     171.898    -0.012   0.284  -1.386   0.314
 H1   C3 #3      C4 #4      H4        5   1   1   5     0      54.855    -0.697   0.284  -1.386   0.314
 H2   C3 #3      C4 #4      H3        5   1   1   5     0      54.858    -0.697   0.284  -1.386   0.314
 H2   C3 #3      C4 #4      H4        5   1   1   5     0     -62.184    -0.875   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.2667


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.419    18.048    36.602   -18.555    -9.919     0.290

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C2 #2       2.794    2.929    4.448   -1.519   12.018  4.075  0.067 
 C4 #4      C1 #1       2.794    2.929    4.448   -1.519   12.018  4.075  0.067 
 N2 #6      N1 #5       2.887    1.285    2.278   -0.993    6.989  3.890  0.072 
 N3 #7      C3 #3       4.104   -0.065    0.038   -0.102  -12.090  3.914  0.070 
 N3 #7      C4 #4       3.703   -0.060    0.141   -0.200  -10.034  3.914  0.070 
 N3 #7      N1 #5       3.553   -0.036    0.225   -0.261    8.131  3.890  0.072 
 N4 #8      C3 #3       3.703   -0.060    0.141   -0.200  -10.034  3.914  0.070 
 N4 #8      C4 #4       4.104   -0.065    0.038   -0.102  -12.090  3.914  0.070 
 N4 #8      N2 #6       3.553   -0.036    0.225   -0.261    8.132  3.890  0.072 
 N5 #9      C2 #2       3.661    0.026    0.354   -0.328   -0.080  4.174  0.070 
 N5 #9      C4 #4       3.749   -0.046    0.184   -0.230   -0.077  4.053  0.069 
 N5 #9      N2 #6       4.237   -0.065    0.037   -0.102    0.071  4.032  0.071 
 N5 #9      N3 #7       4.568   -0.048    0.014   -0.062    0.094  4.032  0.071 
 N5 #9      N4 #8       2.841    2.323    3.679   -1.355    0.113  4.032  0.071 
 N6 #10     C1 #1       3.661    0.026    0.354   -0.328   -0.080  4.174  0.070 
 N6 #10     C3 #3       3.749   -0.046    0.184   -0.230   -0.077  4.053  0.069 
 N6 #10     N1 #5       4.237   -0.065    0.037   -0.102    0.071  4.032  0.071 
 N6 #10     N3 #7       2.841    2.324    3.679   -1.355    0.113  4.032  0.071 
 N6 #10     N4 #8       4.568   -0.048    0.014   -0.062    0.094  4.032  0.071 
 O1 #11     N1 #5       3.521   -0.061    0.138   -0.199   -4.841  3.717  0.070 
 O1 #11     N2 #6       3.521   -0.061    0.138   -0.199   -4.841  3.717  0.070 
 O1 #11     N5 #9       4.169   -0.055    0.026   -0.081   -0.061  3.889  0.064 
 O1 #11     N6 #10      4.169   -0.055    0.026   -0.081   -0.061  3.889  0.064 
 O2 #12     C1 #1       3.412    0.035    0.333   -0.298   -4.327  3.916  0.061 
 O2 #12     C3 #3       2.701    1.689    2.792   -1.103   -5.406  3.747  0.067 
 O2 #12     C4 #4       4.106   -0.053    0.020   -0.073   -4.772  3.747  0.067 
 O2 #12     N4 #8       4.066   -0.056    0.022   -0.078    5.348  3.717  0.070 
 O3 #13     C2 #2       3.412    0.035    0.333   -0.298   -4.327  3.916  0.061 
 O3 #13     C3 #3       4.106   -0.053    0.020   -0.073   -4.772  3.747  0.067 
 O3 #13     C4 #4       2.701    1.689    2.793   -1.104   -5.406  3.747  0.067 
 O3 #13     N3 #7       4.066   -0.056    0.022   -0.078    5.348  3.717  0.070 
 H1 #14     C1 #1       2.852    0.370    0.681   -0.311    0.000  3.793  0.025 
 H1 #14     C2 #2       3.126    0.083    0.256   -0.173    0.000  3.793  0.025 
 H1 #14     N2 #6       2.800    0.238    0.522   -0.284    0.000  3.563  0.030 
 H1 #14     N5 #9       2.970    0.193    0.434   -0.241    0.000  3.763  0.026 
 H1 #14     N6 #10      3.936   -0.024    0.015   -0.039    0.000  3.763  0.026 
 H1 #14     O2 #12      3.075   -0.029    0.082   -0.110    0.000  3.280  0.036 
 H2 #15     C1 #1       3.325    0.009    0.125   -0.116    0.000  3.793  0.025 
 H2 #15     C2 #2       3.818   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H2 #15     N2 #6       3.412   -0.027    0.051   -0.079    0.000  3.563  0.030 
 H2 #15     N5 #9       2.725    0.626    1.045   -0.419    0.000  3.763  0.026 
 H2 #15     O2 #12      2.442    0.621    1.110   -0.489    0.000  3.280  0.036 
 H3 #16     C1 #1       3.126    0.083    0.256   -0.173    0.000  3.793  0.025 
 H3 #16     C2 #2       2.852    0.370    0.681   -0.311    0.000  3.793  0.025 
 H3 #16     N1 #5       2.800    0.238    0.522   -0.284    0.000  3.563  0.030 
 H3 #16     N5 #9       3.936   -0.024    0.015   -0.039    0.000  3.763  0.026 
 H3 #16     N6 #10      2.970    0.193    0.434   -0.241    0.000  3.763  0.026 
 H3 #16     O3 #13      3.075   -0.029    0.082   -0.110    0.000  3.280  0.036 
 H3 #16     H1 #14      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H3 #16     H2 #15      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H4 #17     C1 #1       3.818   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H4 #17     C2 #2       3.325    0.009    0.125   -0.116    0.000  3.793  0.025 
 H4 #17     N1 #5       3.412   -0.027    0.051   -0.079    0.000  3.563  0.030 
 H4 #17     N6 #10      2.725    0.626    1.045   -0.419    0.000  3.763  0.026 
 H4 #17     O3 #13      2.442    0.621    1.110   -0.489    0.000  3.280  0.036 
 H4 #17     H1 #14      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H4 #17     H2 #15      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAFXIH

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 BR1 #13      13    BR2 #14      13    BR3 #15      13    BR4 #16      13
 BR5 #17      13    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 BR1 #13     BR     BR2 #14     BR     BR3 #15     BR     BR4 #16     BR  
 BR5 #17     BR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.460    C2 #2      0.143    C3 #3      0.230    C4 #4      0.143
 C5 #5      0.230    C6 #6      0.230    C7 #7     -0.143    C8 #8     -0.150
 C9 #9     -0.143    C10 #10   -0.150    C11 #11   -0.150    C12 #12   -0.150
 BR1 #13   -0.230    BR2 #14   -0.230    BR3 #15   -0.230    BR4 #16   -0.230
 BR5 #17   -0.230    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 BR1 #13    0.000    BR2 #14    0.000    BR3 #15    0.000    BR4 #16    0.000
 BR5 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     80.02713
 
 Bond Stretching          7.02747
 Angle Bending           15.87182
 Out-of-Plane Bending     0.00346
 Stretch-Bend             1.30001
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           8.03791
     Total Torsion        8.03791
 Nonbonded
     vdW Repulsion      102.81085
     vdW Attraction     -58.25385
     Net vdW             44.55701
 Electrostatic            3.22945
 
     RMS gradient =  1.61E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.568    1.508    0.060     0.992     4.258
 C1 #1      C3 #3          1    1     0      1.559    1.508    0.051     0.708     4.258
 C1 #1      BR1 #13        1   13     0      2.002    1.949    0.053     0.458     2.529
 C1 #1      BR4 #16        1   13     0      1.979    1.949    0.030     0.152     2.529
 C2 #2      C5 #5          1    1     0      1.562    1.508    0.054     0.806     4.258
 C2 #2      C9 #9          1   37     0      1.528    1.486    0.042     0.578     4.957
 C2 #2      H1 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #3      C4 #4          1    1     0      1.556    1.508    0.048     0.641     4.258
 C3 #3      BR5 #17        1   13     0      1.954    1.949    0.005     0.005     2.529
 C3 #3      H2 #19         1    5     0      1.098    1.093    0.005     0.010     4.766
 C4 #4      C6 #6          1    1     0      1.553    1.508    0.045     0.556     4.258
 C4 #4      C7 #7          1   37     0      1.520    1.486    0.034     0.381     4.957
 C4 #4      H3 #20         1    5     0      1.097    1.093    0.004     0.004     4.766
 C5 #5      C6 #6          1    1     0      1.547    1.508    0.039     0.434     4.258
 C5 #5      BR2 #14        1   13     0      1.962    1.949    0.013     0.030     2.529
 C5 #5      H4 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #6      BR3 #15        1   13     0      1.952    1.949    0.003     0.002     2.529
 C6 #6      H5 #22         1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #7      C8 #8         37   37     0      1.388    1.374    0.014     0.076     5.573
 C7 #7      C9 #9         37   37     0      1.409    1.374    0.035     0.447     5.573
 C8 #8      C11 #11       37   37     0      1.395    1.374    0.021     0.177     5.573
 C8 #8      H6 #23        37    5     0      1.086    1.084    0.002     0.002     5.306
 C9 #9      C10 #10       37   37     0      1.389    1.374    0.015     0.086     5.573
 C10 #10    C12 #12       37   37     0      1.395    1.374    0.021     0.172     5.573
 C10 #10    H7 #24        37    5     0      1.086    1.084    0.002     0.002     5.306
 C11 #11    C12 #12       37   37     0      1.401    1.374    0.027     0.287     5.573
 C11 #11    H8 #25        37    5     0      1.088    1.084    0.004     0.005     5.306
 C12 #12    H9 #26        37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     7.0275


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1    1    1    0     109.675    109.608      0.067      0.000      0.851
 C2   C1 #1      BR1    1    1   13    0     108.473    106.820      1.653      0.064      1.078
 C2   C1 #1      BR4    1    1   13    0     108.352    106.820      1.532      0.055      1.078
 C3   C1 #1      BR1    1    1   13    0     108.409    106.820      1.589      0.059      1.078
 C3   C1 #1      BR4    1    1   13    0     116.127    106.820      9.307      1.914      1.078
 BR1  C1 #1      BR4   13    1   13    0     105.520    111.645     -6.125      0.937      1.093
 C1   C2 #2      C5     1    1    1    0     109.076    109.608     -0.532      0.005      0.851
 C1   C2 #2      C9     1    1   37    0     107.365    108.617     -1.252      0.026      0.756
 C1   C2 #2      H1     1    1    5    0     112.149    110.549      1.600      0.035      0.636
 C5   C2 #2      C9     1    1   37    0     105.355    108.617     -3.262      0.180      0.756
 C5   C2 #2      H1     1    1    5    0     111.586    110.549      1.037      0.015      0.636
 C9   C2 #2      H1    37    1    5    0     110.999    109.491      1.508      0.031      0.627
 C1   C3 #3      C4     1    1    1    0     110.412    109.608      0.804      0.012      0.851
 C1   C3 #3      BR5    1    1   13    0     117.480    106.820     10.660      2.485      1.078
 C1   C3 #3      H2     1    1    5    0     110.316    110.549     -0.233      0.001      0.636
 C4   C3 #3      BR5    1    1   13    0     109.526    106.820      2.706      0.170      1.078
 C4   C3 #3      H2     1    1    5    0     107.353    110.549     -3.196      0.146      0.636
 BR5  C3 #3      H2    13    1    5    0     100.997    106.049     -5.052      0.355      0.613
 C3   C4 #4      C6     1    1    1    0     110.039    109.608      0.431      0.003      0.851
 C3   C4 #4      C7     1    1   37    0     104.283    108.617     -4.334      0.321      0.756
 C3   C4 #4      H3     1    1    5    0     111.397    110.549      0.848      0.010      0.636
 C6   C4 #4      C7     1    1   37    0     107.679    108.617     -0.938      0.015      0.756
 C6   C4 #4      H3     1    1    5    0     112.244    110.549      1.695      0.040      0.636
 C7   C4 #4      H3    37    1    5    0     110.845    109.491      1.354      0.025      0.627
 C2   C5 #5      C6     1    1    1    0     109.896    109.608      0.288      0.002      0.851
 C2   C5 #5      BR2    1    1   13    0     109.442    106.820      2.622      0.159      1.078
 C2   C5 #5      H4     1    1    5    0     110.589    110.549      0.040      0.000      0.636
 C6   C5 #5      BR2    1    1   13    0     117.624    106.820     10.804      2.550      1.078
 C6   C5 #5      H4     1    1    5    0     108.342    110.549     -2.207      0.069      0.636
 BR2  C5 #5      H4    13    1    5    0     100.518    106.049     -5.531      0.427      0.613
 C4   C6 #6      C5     1    1    1    0     110.932    109.608      1.324      0.032      0.851
 C4   C6 #6      BR3    1    1   13    0     109.620    106.820      2.800      0.182      1.078
 C4   C6 #6      H5     1    1    5    0     108.710    110.549     -1.839      0.048      0.636
 C5   C6 #6      BR3    1    1   13    0     117.457    106.820     10.637      2.475      1.078
 C5   C6 #6      H5     1    1    5    0     107.893    110.549     -2.656      0.100      0.636
 BR3  C6 #6      H5    13    1    5    0     101.546    106.049     -4.503      0.281      0.613
 C4   C7 #7      C8     1   37   37    0     125.551    120.419      5.132      0.447      0.803
 C4   C7 #7      C9     1   37   37    0     113.772    120.419     -6.647      0.814      0.803
 C8   C7 #7      C9    37   37   37    0     120.669    119.977      0.692      0.007      0.669
 C7   C8 #8      C11   37   37   37    0     118.680    119.977     -1.297      0.025      0.669
 C7   C8 #8      H6    37   37    5    0     121.300    120.571      0.729      0.007      0.563
 C11  C8 #8      H6    37   37    5    0     120.020    120.571     -0.551      0.004      0.563
 C2   C9 #9      C7     1   37   37    0     113.823    120.419     -6.596      0.801      0.803
 C2   C9 #9      C10    1   37   37    0     125.518    120.419      5.099      0.441      0.803
 C7   C9 #9      C10   37   37   37    0     120.655    119.977      0.678      0.007      0.669
 C9   C10 #10    C12   37   37   37    0     118.670    119.977     -1.307      0.025      0.669
 C9   C10 #10    H7    37   37    5    0     121.292    120.571      0.721      0.006      0.563
 C12  C10 #10    H7    37   37    5    0     120.036    120.571     -0.535      0.004      0.563
 C8   C11 #11    C12   37   37   37    0     120.668    119.977      0.691      0.007      0.669
 C8   C11 #11    H8    37   37    5    0     119.773    120.571     -0.798      0.008      0.563
 C12  C11 #11    H8    37   37    5    0     119.559    120.571     -1.012      0.013      0.563
 C10  C12 #12    C11   37   37   37    0     120.658    119.977      0.681      0.007      0.669
 C10  C12 #12    H9    37   37    5    0     119.756    120.571     -0.815      0.008      0.563
 C11  C12 #12    H9    37   37    5    0     119.585    120.571     -0.986      0.012      0.563

     TOTAL ANGLE STRAIN ENERGY =    15.8718


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     1    1    1    0     109.675      0.067      0.060      0.002      0.206
 C3   C1 #1      C2     1    1    1    0     109.675      0.067      0.051      0.002      0.206
 C2   C1 #1      BR1    1    1   13    0     108.473      1.653      0.060      0.075      0.300
 BR1  C1 #1      C2    13    1    1    0     108.473      1.653      0.053      0.110      0.500
 C2   C1 #1      BR4    1    1   13    0     108.352      1.532      0.060      0.070      0.300
 BR4  C1 #1      C2    13    1    1    0     108.352      1.532      0.030      0.057      0.500
 C3   C1 #1      BR1    1    1   13    0     108.409      1.589      0.051      0.060      0.300
 BR1  C1 #1      C3    13    1    1    0     108.409      1.589      0.053      0.106      0.500
 C3   C1 #1      BR4    1    1   13    0     116.127      9.307      0.051      0.354      0.300
 BR4  C1 #1      C3    13    1    1    0     116.127      9.307      0.030      0.348      0.500
 BR1  C1 #1      BR4   13    1   13    0     105.520     -6.125      0.053     -0.407      0.500
 BR4  C1 #1      BR1   13    1   13    0     105.520     -6.125      0.030     -0.229      0.500
 C1   C2 #2      C5     1    1    1    0     109.076     -0.532      0.060     -0.017      0.206
 C5   C2 #2      C1     1    1    1    0     109.076     -0.532      0.054     -0.015      0.206
 C1   C2 #2      C9     1    1   37    0     107.365     -1.252      0.060     -0.029      0.152
 C9   C2 #2      C1    37    1    1    0     107.365     -1.252      0.042     -0.034      0.260
 C1   C2 #2      H1     1    1    5    0     112.149      1.600      0.060      0.055      0.227
 H1   C2 #2      C1     5    1    1    0     112.149      1.600      0.004      0.001      0.070
 C5   C2 #2      C9     1    1   37    0     105.355     -3.262      0.054     -0.067      0.152
 C9   C2 #2      C5    37    1    1    0     105.355     -3.262      0.042     -0.089      0.260
 C5   C2 #2      H1     1    1    5    0     111.586      1.037      0.054      0.032      0.227
 H1   C2 #2      C5     5    1    1    0     111.586      1.037      0.004      0.001      0.070
 C9   C2 #2      H1    37    1    5    0     110.999      1.508      0.042      0.046      0.287
 H1   C2 #2      C9     5    1   37    0     110.999      1.508      0.004      0.001      0.074
 C1   C3 #3      C4     1    1    1    0     110.412      0.804      0.051      0.021      0.206
 C4   C3 #3      C1     1    1    1    0     110.412      0.804      0.048      0.020      0.206
 C1   C3 #3      BR5    1    1   13    0     117.480     10.660      0.051      0.406      0.300
 BR5  C3 #3      C1    13    1    1    0     117.480     10.660      0.005      0.071      0.500
 C1   C3 #3      H2     1    1    5    0     110.316     -0.233      0.051     -0.007      0.227
 H2   C3 #3      C1     5    1    1    0     110.316     -0.233      0.005      0.000      0.070
 C4   C3 #3      BR5    1    1   13    0     109.526      2.706      0.048      0.098      0.300
 BR5  C3 #3      C4    13    1    1    0     109.526      2.706      0.005      0.018      0.500
 C4   C3 #3      H2     1    1    5    0     107.353     -3.196      0.048     -0.087      0.227
 H2   C3 #3      C4     5    1    1    0     107.353     -3.196      0.005     -0.003      0.070
 BR5  C3 #3      H2    13    1    5    0     100.997     -5.052      0.005     -0.024      0.350
 H2   C3 #3      BR5    5    1   13    0     100.997     -5.052      0.005     -0.003      0.050
 C3   C4 #4      C6     1    1    1    0     110.039      0.431      0.048      0.011      0.206
 C6   C4 #4      C3     1    1    1    0     110.039      0.431      0.045      0.010      0.206
 C3   C4 #4      C7     1    1   37    0     104.283     -4.334      0.048     -0.079      0.152
 C7   C4 #4      C3    37    1    1    0     104.283     -4.334      0.034     -0.096      0.260
 C3   C4 #4      H3     1    1    5    0     111.397      0.848      0.048      0.023      0.227
 H3   C4 #4      C3     5    1    1    0     111.397      0.848      0.004      0.001      0.070
 C6   C4 #4      C7     1    1   37    0     107.679     -0.938      0.045     -0.016      0.152
 C7   C4 #4      C6    37    1    1    0     107.679     -0.938      0.034     -0.021      0.260
 C6   C4 #4      H3     1    1    5    0     112.244      1.695      0.045      0.043      0.227
 H3   C4 #4      C6     5    1    1    0     112.244      1.695      0.004      0.001      0.070
 C7   C4 #4      H3    37    1    5    0     110.845      1.354      0.034      0.033      0.287
 H3   C4 #4      C7     5    1   37    0     110.845      1.354      0.004      0.001      0.074
 C2   C5 #5      C6     1    1    1    0     109.896      0.288      0.054      0.008      0.206
 C6   C5 #5      C2     1    1    1    0     109.896      0.288      0.039      0.006      0.206
 C2   C5 #5      BR2    1    1   13    0     109.442      2.622      0.054      0.107      0.300
 BR2  C5 #5      C2    13    1    1    0     109.442      2.622      0.013      0.042      0.500
 C2   C5 #5      H4     1    1    5    0     110.589      0.040      0.054      0.001      0.227
 H4   C5 #5      C2     5    1    1    0     110.589      0.040      0.001      0.000      0.070
 C6   C5 #5      BR2    1    1   13    0     117.624     10.804      0.039      0.319      0.300
 BR2  C5 #5      C6    13    1    1    0     117.624     10.804      0.013      0.175      0.500
 C6   C5 #5      H4     1    1    5    0     108.342     -2.207      0.039     -0.049      0.227
 H4   C5 #5      C6     5    1    1    0     108.342     -2.207      0.001     -0.001      0.070
 BR2  C5 #5      H4    13    1    5    0     100.518     -5.531      0.013     -0.063      0.350
 H4   C5 #5      BR2    5    1   13    0     100.518     -5.531      0.001     -0.001      0.050
 C4   C6 #6      C5     1    1    1    0     110.932      1.324      0.045      0.030      0.206
 C5   C6 #6      C4     1    1    1    0     110.932      1.324      0.039      0.027      0.206
 C4   C6 #6      BR3    1    1   13    0     109.620      2.800      0.045      0.094      0.300
 BR3  C6 #6      C4    13    1    1    0     109.620      2.800      0.003      0.010      0.500
 C4   C6 #6      H5     1    1    5    0     108.710     -1.839      0.045     -0.047      0.227
 H5   C6 #6      C4     5    1    1    0     108.710     -1.839      0.003     -0.001      0.070
 C5   C6 #6      BR3    1    1   13    0     117.457     10.637      0.039      0.314      0.300
 BR3  C6 #6      C5    13    1    1    0     117.457     10.637      0.003      0.039      0.500
 C5   C6 #6      H5     1    1    5    0     107.893     -2.656      0.039     -0.059      0.227
 H5   C6 #6      C5     5    1    1    0     107.893     -2.656      0.003     -0.002      0.070
 BR3  C6 #6      H5    13    1    5    0     101.546     -4.503      0.003     -0.012      0.350
 H5   C6 #6      BR3    5    1   13    0     101.546     -4.503      0.003     -0.002      0.050
 C4   C7 #7      C8     1   37   37    0     125.551      5.132      0.034      0.211      0.485
 C8   C7 #7      C4    37   37    1    0     125.551      5.132      0.014      0.056      0.311
 C4   C7 #7      C9     1   37   37    0     113.772     -6.647      0.034     -0.274      0.485
 C9   C7 #7      C4    37   37    1    0     113.772     -6.647      0.035     -0.179      0.311
 C8   C7 #7      C9    37   37   37    0     120.669      0.692      0.014     -0.010     -0.411
 C9   C7 #7      C8    37   37   37    0     120.669      0.692      0.035     -0.025     -0.411
 C7   C8 #8      C11   37   37   37    0     118.680     -1.297      0.014      0.019     -0.411
 C11  C8 #8      C7    37   37   37    0     118.680     -1.297      0.021      0.029     -0.411
 C7   C8 #8      H6    37   37    5    0     121.300      0.729      0.014      0.006      0.250
 H6   C8 #8      C7     5   37   37    0     121.300      0.729      0.002      0.001      0.279
 C11  C8 #8      H6    37   37    5    0     120.020     -0.551      0.021     -0.007      0.250
 H6   C8 #8      C11    5   37   37    0     120.020     -0.551      0.002     -0.001      0.279
 C2   C9 #9      C7     1   37   37    0     113.823     -6.596      0.042     -0.337      0.485
 C7   C9 #9      C2    37   37    1    0     113.823     -6.596      0.035     -0.178      0.311
 C2   C9 #9      C10    1   37   37    0     125.518      5.099      0.042      0.261      0.485
 C10  C9 #9      C2    37   37    1    0     125.518      5.099      0.015      0.059      0.311
 C7   C9 #9      C10   37   37   37    0     120.655      0.678      0.035     -0.024     -0.411
 C10  C9 #9      C7    37   37   37    0     120.655      0.678      0.015     -0.010     -0.411
 C9   C10 #10    C12   37   37   37    0     118.670     -1.307      0.015      0.020     -0.411
 C12  C10 #10    C9    37   37   37    0     118.670     -1.307      0.021      0.029     -0.411
 C9   C10 #10    H7    37   37    5    0     121.292      0.721      0.015      0.007      0.250
 H7   C10 #10    C9     5   37   37    0     121.292      0.721      0.002      0.001      0.279
 C12  C10 #10    H7    37   37    5    0     120.036     -0.535      0.021     -0.007      0.250
 H7   C10 #10    C12    5   37   37    0     120.036     -0.535      0.002     -0.001      0.279
 C8   C11 #11    C12   37   37   37    0     120.668      0.691      0.021     -0.015     -0.411
 C12  C11 #11    C8    37   37   37    0     120.668      0.691      0.027     -0.020     -0.411
 C8   C11 #11    H8    37   37    5    0     119.773     -0.798      0.021     -0.011      0.250
 H8   C11 #11    C8     5   37   37    0     119.773     -0.798      0.004     -0.002      0.279
 C12  C11 #11    H8    37   37    5    0     119.559     -1.012      0.027     -0.017      0.250
 H8   C11 #11    C12    5   37   37    0     119.559     -1.012      0.004     -0.003      0.279
 C10  C12 #12    C11   37   37   37    0     120.658      0.681      0.021     -0.015     -0.411
 C11  C12 #12    C10   37   37   37    0     120.658      0.681      0.027     -0.019     -0.411
 C10  C12 #12    H9    37   37    5    0     119.756     -0.815      0.021     -0.011      0.250
 H9   C12 #12    C10    5   37   37    0     119.756     -0.815      0.004     -0.002      0.279
 C11  C12 #12    H9    37   37    5    0     119.585     -0.986      0.027     -0.017      0.250
 H9   C12 #12    C11    5   37   37    0     119.585     -0.986      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.3000


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   C7   C8   C9 #9          1 37 37 37         0.955       0.001      0.040
 C4   C7   C9   C8 #8          1 37 37 37        -0.849       0.001      0.040
 C8   C7   C9   C4 #4         37 37 37  1         0.903       0.001      0.040
 C7   C8   C11  H6 #23        37 37 37  5         0.202       0.000      0.015
 C7   C8   H6   C11 #11       37 37  5 37        -0.207       0.000      0.015
 C11  C8   H6   C7 #7         37 37  5 37         0.205       0.000      0.015
 C2   C9   C7   C10 #10        1 37 37 37        -0.590       0.000      0.040
 C2   C9   C10  C7 #7          1 37 37 37         0.663       0.000      0.040
 C7   C9   C10  C2 #2         37 37 37  1        -0.627       0.000      0.040
 C9   C10  C12  H7 #24        37 37 37  5        -0.359       0.000      0.015
 C9   C10  H7   C12 #12       37 37  5 37         0.369       0.000      0.015
 C12  C10  H7   C9 #9         37 37  5 37        -0.364       0.000      0.015
 C8   C11  C12  H8 #25        37 37 37  5         0.157       0.000      0.015
 C8   C11  H8   C12 #12       37 37  5 37        -0.156       0.000      0.015
 C12  C11  H8   C8 #8         37 37  5 37         0.155       0.000      0.015
 C10  C12  C11  H9 #26        37 37 37  5        -0.288       0.000      0.015
 C10  C12  H9   C11 #11       37 37  5 37         0.285       0.000      0.015
 C11  C12  H9   C10 #10       37 37  5 37        -0.285       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0035


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C5 #5      C6        1   1   1   1     0     -54.703     0.541   0.103   0.681   0.332
 C1   C2 #2      C5 #5      BR2       1   1   1  13     0     174.705     0.006   0.000   0.000   0.300
 C1   C2 #2      C5 #5      H4        1   1   1   5     0      64.865    -0.057   0.639  -0.630   0.264
 C1   C2 #2      C9 #9      C7        1   1  37  37     0      58.417     0.326   0.000   0.449   0.000
 C1   C2 #2      C9 #9      C10       1   1  37  37     0    -122.307     0.321   0.000   0.449   0.000
 C1   C3 #3      C4 #4      C6        1   1   1   1     0     -52.431     0.524   0.103   0.681   0.332
 C1   C3 #3      C4 #4      C7        1   1   1  37     0      62.809     0.002   0.000   0.000   0.300
 C1   C3 #3      C4 #4      H3        1   1   1   5     0    -177.579     0.000   0.639  -0.630   0.264
 C2   C1 #1      C3 #3      C4        1   1   1   1     0      -8.682     0.433   0.103   0.681   0.332
 C2   C1 #1      C3 #3      BR5       1   1   1  13     0    -135.233     0.255   0.000   0.000   0.300
 C2   C1 #1      C3 #3      H2        1   1   1   5     0     109.816    -0.101   0.639  -0.630   0.264
 C2   C5 #5      C6 #6      C4        1   1   1   1     0      -6.519     0.434   0.103   0.681   0.332
 C2   C5 #5      C6 #6      BR3       1   1   1  13     0    -133.668     0.263   0.000   0.000   0.300
 C2   C5 #5      C6 #6      H5        1   1   1   5     0     112.453    -0.087   0.639  -0.630   0.264
 C2   C9 #9      C7 #7      C4        1  37  37   1     0      -1.702     0.006   0.000   7.000   0.000
 C2   C9 #9      C7 #7      C8        1  37  37  37     0     179.285     0.001   0.000   7.000   0.000
 C2   C9 #9      C10 #10    C12       1  37  37  37     0    -179.230     0.001   0.000   7.000   0.000
 C2   C9 #9      C10 #10    H7        1  37  37   5     0       0.350     0.000   0.000   7.000   0.000
 C3   C1 #1      C2 #2      C5        1   1   1   1     0      63.567     0.623   0.103   0.681   0.332
 C3   C1 #1      C2 #2      C9        1   1   1  37     0     -50.118     0.020   0.000   0.000   0.300
 C3   C1 #1      C2 #2      H1        1   1   1   5     0    -172.304     0.002   0.639  -0.630   0.264
 C3   C4 #4      C6 #6      C5        1   1   1   1     0      61.702     0.605   0.103   0.681   0.332
 C3   C4 #4      C6 #6      BR3       1   1   1  13     0    -166.965     0.034   0.000   0.000   0.300
 C3   C4 #4      C6 #6      H5        1   1   1   5     0     -56.778     0.056   0.639  -0.630   0.264
 C3   C4 #4      C7 #7      C8        1   1  37  37     0     120.085     0.336   0.000   0.449   0.000
 C3   C4 #4      C7 #7      C9        1   1  37  37     0     -58.872     0.329   0.000   0.449   0.000
 C4   C3 #3      C1 #1      BR1       1   1   1  13     0    -126.954     0.290   0.000   0.000   0.300
 C4   C3 #3      C1 #1      BR4       1   1   1  13     0     114.534     0.294   0.000   0.000   0.300
 C4   C6 #6      C5 #5      BR2       1   1   1  13     0     119.561     0.300   0.000   0.000   0.300
 C4   C6 #6      C5 #5      H4        1   1   1   5     0    -127.449    -0.018   0.639  -0.630   0.264
 C4   C7 #7      C8 #8      C11       1  37  37  37     0    -178.902     0.003   0.000   7.000   0.000
 C4   C7 #7      C8 #8      H6        1  37  37   5     0       1.334     0.004   0.000   7.000   0.000
 C4   C7 #7      C9 #9      C10       1  37  37  37     0     178.983     0.002   0.000   7.000   0.000
 C5   C2 #2      C1 #1      BR1       1   1   1  13     0    -178.201     0.001   0.000   0.000   0.300
 C5   C2 #2      C1 #1      BR4       1   1   1  13     0     -64.119     0.003   0.000   0.000   0.300
 C5   C2 #2      C9 #9      C7        1   1  37  37     0     -57.749     0.321   0.000   0.449   0.000
 C5   C2 #2      C9 #9      C10       1   1  37  37     0     121.526     0.326   0.000   0.449   0.000
 C5   C6 #6      C4 #4      C7        1   1   1  37     0     -51.370     0.015   0.000   0.000   0.300
 C5   C6 #6      C4 #4      H3        1   1   1   5     0    -173.637     0.001   0.639  -0.630   0.264
 C6   C4 #4      C3 #3      BR5       1   1   1  13     0      78.440     0.065   0.000   0.000   0.300
 C6   C4 #4      C3 #3      H2        1   1   1   5     0    -172.724     0.002   0.639  -0.630   0.264
 C6   C4 #4      C7 #7      C8        1   1  37  37     0    -123.026     0.316   0.000   0.449   0.000
 C6   C4 #4      C7 #7      C9        1   1  37  37     0      58.017     0.323   0.000   0.449   0.000
 C6   C5 #5      C2 #2      C9        1   1   1  37     0      60.286     0.000   0.000   0.000   0.300
 C6   C5 #5      C2 #2      H1        1   1   1   5     0    -179.163     0.000   0.639  -0.630   0.264
 C7   C4 #4      C3 #3      BR5      37   1   1  13     0    -166.320     0.037   0.000   0.000   0.300
 C7   C4 #4      C3 #3      H2       37   1   1   5     0     -57.484     0.002   0.000   0.000   0.389
 C7   C4 #4      C6 #6      BR3      37   1   1  13     0      79.963     0.075   0.000   0.000   0.300
 C7   C4 #4      C6 #6      H5       37   1   1   5     0    -169.850     0.027   0.000   0.000   0.389
 C7   C8 #8      C11 #11    C12      37  37  37  37     0       0.086     0.000   0.000   7.000   0.000
 C7   C8 #8      C11 #11    H8       37  37  37   5     0    -179.734     0.000   0.000   7.000   0.000
 C7   C9 #9      C2 #2      H1       37  37   1   5     0    -178.685     0.000   0.000  -0.420   0.391
 C7   C9 #9      C10 #10    C12      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C7   C9 #9      C10 #10    H7       37  37  37   5     0     179.579     0.000   0.000   7.000   0.000
 C8   C7 #7      C4 #4      H3       37  37   1   5     0       0.101     0.391   0.000  -0.420   0.391
 C8   C7 #7      C9 #9      C10      37  37  37  37     0      -0.030     0.000   0.000   7.000   0.000
 C8   C11 #11    C12 #12    C10      37  37  37  37     0      -0.118     0.000   0.000   7.000   0.000
 C8   C11 #11    C12 #12    H9       37  37  37   5     0    -179.787     0.000   0.000   7.000   0.000
 C9   C2 #2      C1 #1      BR1      37   1   1  13     0      68.114     0.013   0.000   0.000   0.300
 C9   C2 #2      C1 #1      BR4      37   1   1  13     0    -177.804     0.001   0.000   0.000   0.300
 C9   C2 #2      C5 #5      BR2      37   1   1  13     0     -70.306     0.021   0.000   0.000   0.300
 C9   C2 #2      C5 #5      H4       37   1   1   5     0     179.855     0.000   0.000   0.000   0.389
 C9   C7 #7      C4 #4      H3       37  37   1   5     0    -178.856     0.000   0.000  -0.420   0.391
 C9   C7 #7      C8 #8      C11      37  37  37  37     0      -0.013     0.000   0.000   7.000   0.000
 C9   C7 #7      C8 #8      H6       37  37  37   5     0    -179.776     0.000   0.000   7.000   0.000
 C9   C10 #10    C12 #12    C11      37  37  37  37     0       0.074     0.000   0.000   7.000   0.000
 C9   C10 #10    C12 #12    H9       37  37  37   5     0     179.742     0.000   0.000   7.000   0.000
 C10  C9 #9      C2 #2      H1       37  37   1   5     0       0.591     0.391   0.000  -0.420   0.391
 C10  C12 #12    C11 #11    H8       37  37  37   5     0     179.702     0.000   0.000   7.000   0.000
 C11  C12 #12    C10 #10    H7       37  37  37   5     0    -179.512     0.001   0.000   7.000   0.000
 C12  C11 #11    C8 #8      H6       37  37  37   5     0     179.852     0.000   0.000   7.000   0.000
 BR1  C1 #1      C2 #2      H1       13   1   1   5     0     -54.072     0.007   0.000   0.000   0.300
 BR1  C1 #1      C3 #3      BR5      13   1   1  13     0     106.495     0.264   0.000   0.000   0.300
 BR1  C1 #1      C3 #3      H2       13   1   1   5     0      -8.456     0.286   0.000   0.000   0.300
 BR2  C5 #5      C2 #2      H1       13   1   1   5     0      50.245     0.019   0.000   0.000   0.300
 BR2  C5 #5      C6 #6      BR3      13   1   1  13     0      -7.588     0.288   0.000   0.000   0.300
 BR2  C5 #5      C6 #6      H5       13   1   1   5     0    -121.466     0.300   0.000   0.000   0.300
 BR3  C6 #6      C4 #4      H3       13   1   1   5     0     -42.304     0.060   0.000   0.000   0.300
 BR3  C6 #6      C5 #5      H4       13   1   1   5     0     105.402     0.258   0.000   0.000   0.300
 BR4  C1 #1      C2 #2      H1       13   1   1   5     0      60.010     0.000   0.000   0.000   0.300
 BR4  C1 #1      C3 #3      BR5      13   1   1  13     0     -12.017     0.271   0.000   0.000   0.300
 BR4  C1 #1      C3 #3      H2       13   1   1   5     0    -126.968     0.290   0.000   0.000   0.300
 BR5  C3 #3      C4 #4      H3       13   1   1   5     0     -46.708     0.035   0.000   0.000   0.300
 H1   C2 #2      C5 #5      H4        5   1   1   5     0     -59.595    -0.817   0.284  -1.386   0.314
 H2   C3 #3      C4 #4      H3        5   1   1   5     0      62.128    -0.874   0.284  -1.386   0.314
 H3   C4 #4      C6 #6      H5        5   1   1   5     0      67.883    -0.981   0.284  -1.386   0.314
 H4   C5 #5      C6 #6      H5        5   1   1   5     0      -8.477     0.551   0.284  -1.386   0.314
 H6   C8 #8      C11 #11    H8        5  37  37   5     0       0.033     0.000   0.000   7.000   0.000
 H7   C10 #10    C12 #12    H9        5  37  37   5     0       0.157     0.000   0.000   7.000   0.000
 H8   C11 #11    C12 #12    H9        5  37  37   5     0       0.033     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.0379


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    47.786    44.557   102.811   -58.254     3.229     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C2 #2       2.639    3.759    5.549   -1.790    1.907  3.938  0.068 
 C5 #5      C3 #3       3.030    0.741    1.482   -0.740    4.277  3.938  0.068 
 C6 #6      C1 #1       2.931    1.168    2.086   -0.918    8.841  3.938  0.068 
 C7 #7      C1 #1       2.909    1.896    3.072   -1.176   -5.557  4.075  0.067 
 C7 #7      C5 #5       2.857    2.315    3.634   -1.319   -2.828  4.075  0.067 
 C8 #8      C1 #1       4.202   -0.064    0.045   -0.109   -5.388  4.075  0.067 
 C8 #8      C2 #2       3.767   -0.044    0.179   -0.222   -1.405  4.075  0.067 
 C8 #8      C3 #3       3.550    0.038    0.365   -0.326   -2.387  4.075  0.067 
 C8 #8      C5 #5       4.139   -0.066    0.055   -0.120   -2.735  4.075  0.067 
 C8 #8      C6 #6       3.621    0.001    0.288   -0.287   -2.340  4.075  0.067 
 C9 #9      C3 #3       2.834    2.519    3.905   -1.386   -2.850  4.075  0.067 
 C9 #9      C6 #6       2.895    2.002    3.214   -1.213   -2.792  4.075  0.067 
 C10 #10    C1 #1       3.631   -0.003    0.279   -0.282   -4.669  4.075  0.067 
 C10 #10    C3 #3       4.110   -0.066    0.060   -0.126   -2.754  4.075  0.067 
 C10 #10    C4 #4       3.760   -0.042    0.183   -0.225   -1.407  4.075  0.067 
 C10 #10    C5 #5       3.589    0.016    0.321   -0.304   -2.361  4.075  0.067 
 C10 #10    C6 #6       4.193   -0.064    0.046   -0.110   -2.700  4.075  0.067 
 C10 #10    C8 #8       2.825    3.568    5.299   -1.731    1.949  4.193  0.068 
 C11 #11    C2 #2       4.298   -0.060    0.033   -0.094   -1.644  4.075  0.067 
 C11 #11    C3 #3       4.623   -0.045    0.013   -0.058   -2.452  4.075  0.067 
 C11 #11    C4 #4       3.835   -0.055    0.143   -0.198   -1.380  4.075  0.067 
 C11 #11    C9 #9       2.776    4.223    6.155   -1.932    1.897  4.193  0.068 
 C12 #12    C2 #2       3.843   -0.056    0.139   -0.195   -1.377  4.075  0.067 
 C12 #12    C4 #4       4.290   -0.061    0.034   -0.095   -1.647  4.075  0.067 
 C12 #12    C5 #5       4.665   -0.043    0.011   -0.055   -2.430  4.075  0.067 
 C12 #12    C7 #7       2.776    4.220    6.151   -1.931    1.897  4.193  0.068 
 BR1 #13    C4 #4       4.066   -0.154    0.206   -0.360   -1.997  4.157  0.156 
 BR1 #13    C5 #5       4.330   -0.146    0.092   -0.238   -3.008  4.157  0.156 
 BR1 #13    C6 #6       4.808   -0.096    0.023   -0.120   -3.616  4.157  0.156 
 BR1 #13    C7 #7       3.897   -0.082    0.501   -0.583    2.777  4.265  0.162 
 BR1 #13    C8 #8       4.842   -0.110    0.031   -0.140    2.342  4.265  0.162 
 BR1 #13    C9 #9       3.277    1.811    3.596   -1.785    2.471  4.265  0.162 
 BR1 #13    C10 #10     3.812   -0.018    0.654   -0.672    2.967  4.265  0.162 
 BR1 #13    C11 #11     5.209   -0.075    0.012   -0.087    2.179  4.265  0.162 
 BR1 #13    C12 #12     4.764   -0.118    0.038   -0.156    2.380  4.265  0.162 
 BR2 #14    C1 #1       4.304   -0.149    0.100   -0.248   -6.052  4.157  0.156 
 BR2 #14    C3 #3       4.867   -0.091    0.020   -0.111   -3.573  4.157  0.156 
 BR2 #14    C4 #4       4.084   -0.155    0.195   -0.350   -1.988  4.157  0.156 
 BR2 #14    C7 #7       3.867   -0.063    0.549   -0.612    2.798  4.265  0.162 
 BR2 #14    C8 #8       4.800   -0.114    0.035   -0.149    2.362  4.265  0.162 
 BR2 #14    C9 #9       3.259    1.958    3.806   -1.849    2.484  4.265  0.162 
 BR2 #14    C10 #10     3.789    0.005    0.704   -0.699    2.985  4.265  0.162 
 BR2 #14    C11 #11     5.163   -0.079    0.013   -0.092    2.198  4.265  0.162 
 BR2 #14    C12 #12     4.728   -0.122    0.042   -0.164    2.398  4.265  0.162 
 BR3 #15    C1 #1       4.837   -0.094    0.021   -0.115   -7.189  4.157  0.156 
 BR3 #15    C2 #2       4.189   -0.155    0.141   -0.296   -1.939  4.157  0.156 
 BR3 #15    C3 #3       4.274   -0.151    0.109   -0.260   -3.047  4.157  0.156 
 BR3 #15    C7 #7       3.417    0.938    2.301   -1.363    2.371  4.265  0.162 
 BR3 #15    C8 #8       3.991   -0.125    0.374   -0.499    2.835  4.265  0.162 
 BR3 #15    C9 #9       4.093   -0.151    0.272   -0.423    2.645  4.265  0.162 
 BR3 #15    C10 #10     5.111   -0.083    0.015   -0.098    2.220  4.265  0.162 
 BR3 #15    C11 #11     5.019   -0.092    0.019   -0.111    2.260  4.265  0.162 
 BR3 #15    BR2 #14     3.365    3.710    7.712   -4.002    3.858  4.332  0.389 
 BR4 #16    C4 #4       4.034   -0.151    0.228   -0.379   -2.013  4.157  0.156 
 BR4 #16    C5 #5       3.254    1.322    2.848   -1.526   -3.988  4.157  0.156 
 BR4 #16    C6 #6       3.827   -0.094    0.440   -0.534   -4.531  4.157  0.156 
 BR4 #16    C7 #7       4.735   -0.121    0.042   -0.163    2.291  4.265  0.162 
 BR4 #16    C9 #9       4.259   -0.162    0.165   -0.326    1.908  4.265  0.162 
 BR4 #16    BR2 #14     4.944   -0.257    0.069   -0.326    3.518  4.332  0.389 
 BR5 #17    C2 #2       4.213   -0.154    0.131   -0.285   -1.928  4.157  0.156 
 BR5 #17    C5 #5       4.254   -0.152    0.116   -0.268   -4.082  4.157  0.156 
 BR5 #17    C6 #6       3.458    0.428    1.459   -1.031   -3.756  4.157  0.156 
 BR5 #17    C7 #7       4.185   -0.160    0.206   -0.366    1.941  4.265  0.162 
 BR5 #17    C8 #8       5.162   -0.079    0.013   -0.092    2.198  4.265  0.162 
 BR5 #17    C9 #9       4.744   -0.120    0.040   -0.161    2.286  4.265  0.162 
 BR5 #17    BR1 #13     4.248   -0.385    0.498   -0.883    3.065  4.332  0.389 
 BR5 #17    BR3 #15     4.973   -0.250    0.064   -0.314    3.497  4.332  0.389 
 BR5 #17    BR4 #16     3.352    3.920    8.019   -4.098    3.873  4.332  0.389 
 H1 #18     C3 #3       3.525   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H1 #18     C4 #4       3.735   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H1 #18     C6 #6       3.512   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H1 #18     C7 #7       3.398   -0.004    0.097   -0.101    0.000  3.793  0.025 
 H1 #18     C10 #10     2.730    0.636    1.048   -0.412    0.000  3.793  0.025 
 H1 #18     BR1 #13     3.036    0.505    1.061   -0.556    0.000  3.900  0.055 
 H1 #18     BR2 #14     2.984    0.649    1.270   -0.621    0.000  3.900  0.055 
 H1 #18     BR4 #16     3.072    0.421    0.937   -0.515    0.000  3.900  0.055 
 H2 #19     C2 #2       3.219   -0.004    0.112   -0.116    0.000  3.599  0.028 
 H2 #19     C6 #6       3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H2 #19     C7 #7       2.590    1.127    1.702   -0.575    0.000  3.793  0.025 
 H2 #19     C8 #8       3.384   -0.002    0.101   -0.103    0.000  3.793  0.025 
 H2 #19     C9 #9       3.108    0.093    0.273   -0.179    0.000  3.793  0.025 
 H2 #19     BR1 #13     2.723    1.994    3.110   -1.115    0.000  3.900  0.055 
 H2 #19     BR4 #16     3.784   -0.053    0.080   -0.133    0.000  3.900  0.055 
 H3 #20     C1 #1       3.522   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H3 #20     C2 #2       3.734   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H3 #20     C5 #5       3.519   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H3 #20     C8 #8       2.719    0.666    1.089   -0.423    0.000  3.793  0.025 
 H3 #20     C9 #9       3.390   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H3 #20     BR3 #15     2.921    0.870    1.583   -0.713    0.000  3.900  0.055 
 H3 #20     BR5 #17     2.943    0.785    1.464   -0.678    0.000  3.900  0.055 
 H3 #20     H2 #19      2.521    0.035    0.160   -0.125    0.000  2.970  0.022 
 H4 #21     C1 #1       2.830    0.222    0.489   -0.267    0.000  3.599  0.028 
 H4 #21     C3 #3       3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H4 #21     C4 #4       3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H4 #21     C7 #7       3.872   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H4 #21     C9 #9       3.431   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H4 #21     BR3 #15     3.582   -0.032    0.159   -0.191    0.000  3.900  0.055 
 H4 #21     BR4 #16     2.788    1.536    2.496   -0.960    0.000  3.900  0.055 
 H4 #21     BR5 #17     4.319   -0.042    0.015   -0.056    0.000  3.900  0.055 
 H4 #21     H1 #18      2.561    0.020    0.134   -0.113    0.000  2.970  0.022 
 H5 #22     C1 #1       3.197    0.001    0.122   -0.122    0.000  3.599  0.028 
 H5 #22     C2 #2       3.202    0.000    0.120   -0.120    0.000  3.599  0.028 
 H5 #22     C3 #3       2.737    0.362    0.693   -0.331    0.000  3.599  0.028 
 H5 #22     C7 #7       3.425   -0.008    0.088   -0.096    0.000  3.793  0.025 
 H5 #22     C9 #9       3.841   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H5 #22     BR2 #14     3.716   -0.049    0.101   -0.150    0.000  3.900  0.055 
 H5 #22     BR4 #16     3.578   -0.031    0.161   -0.192    0.000  3.900  0.055 
 H5 #22     BR5 #17     2.983    0.653    1.276   -0.622    0.000  3.900  0.055 
 H5 #22     H3 #20      2.587    0.013    0.118   -0.106    0.000  2.970  0.022 
 H5 #22     H4 #21      2.234    0.324    0.597   -0.273    0.000  2.970  0.022 
 H6 #23     C4 #4       2.853    0.195    0.448   -0.253    1.847  3.599  0.028 
 H6 #23     C9 #9       3.422   -0.007    0.089   -0.096   -1.544  3.793  0.025 
 H6 #23     C10 #10     3.911   -0.024    0.017   -0.040   -1.886  3.793  0.025 
 H6 #23     C12 #12     3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H6 #23     BR3 #15     4.038   -0.052    0.035   -0.087   -2.803  3.900  0.055 
 H6 #23     H3 #20      2.542    0.027    0.146   -0.119    0.000  2.970  0.022 
 H7 #24     C2 #2       2.858    0.189    0.439   -0.250    1.843  3.599  0.028 
 H7 #24     C7 #7       3.423   -0.007    0.088   -0.096   -1.544  3.793  0.025 
 H7 #24     C8 #8       3.911   -0.024    0.017   -0.040   -1.886  3.793  0.025 
 H7 #24     C11 #11     3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H7 #24     BR1 #13     3.931   -0.055    0.050   -0.104   -2.878  3.900  0.055 
 H7 #24     BR2 #14     3.909   -0.055    0.053   -0.108   -2.894  3.900  0.055 
 H7 #24     H1 #18      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H8 #25     C7 #7       3.383   -0.002    0.102   -0.104   -1.562  3.793  0.025 
 H8 #25     C9 #9       3.864   -0.024    0.019   -0.044   -1.826  3.793  0.025 
 H8 #25     C10 #10     3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H8 #25     H6 #23      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H9 #26     C7 #7       3.864   -0.024    0.019   -0.044   -1.826  3.793  0.025 
 H9 #26     C8 #8       3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H9 #26     C9 #9       3.383   -0.002    0.102   -0.104   -1.562  3.793  0.025 
 H9 #26     H7 #24      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H9 #26     H8 #25      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAFZIJ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    S1 #2        15    O1 #3        32    O2 #4        32
 N1 #5        45    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     S1 #2       S      O1 #3       O2N    O2 #4       O2N 
 N1 #5       NO2    C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.068    S1 #2     -0.034    O1 #3     -0.520    O2 #4     -0.520
 N1 #5      0.907    C1 #6      0.102    C2 #7      0.133    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    S1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     44.29657
 
 Bond Stretching          1.74437
 Angle Bending            3.01767
 Out-of-Plane Bending     0.04494
 Stretch-Bend             0.32195
 Bond Torsion
     Rotatable Bonds      8.48615
     Ring Bonds           0.02744
     Total Torsion        8.51359
 Nonbonded
     vdW Repulsion       35.21796
     vdW Attraction     -18.14972
     Net vdW             17.06824
 Electrostatic           13.58581
 
     RMS gradient =  1.19E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     S1 #2         12   15     0      2.033    2.031    0.002     0.001     2.978
 S1 #2      C1 #6         15   37     0      1.786    1.765    0.021     0.110     3.565
 O1 #3      N1 #5         32   45     0      1.238    1.233    0.005     0.015     9.420
 O2 #4      N1 #5         32   45     0      1.238    1.233    0.005     0.017     9.420
 N1 #5      C2 #7         45   37     0      1.448    1.431    0.017     0.090     4.705
 C1 #6      C2 #7         37   37     0      1.401    1.374    0.027     0.277     5.573
 C1 #6      C6 #11        37   37     0      1.403    1.374    0.029     0.322     5.573
 C2 #7      C3 #8         37   37     0      1.403    1.374    0.029     0.318     5.573
 C3 #8      C4 #9         37   37     0      1.393    1.374    0.019     0.135     5.573
 C3 #8      H1 #12        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #9      C5 #10        37   37     0      1.395    1.374    0.021     0.166     5.573
 C4 #9      H2 #13        37    5     0      1.088    1.084    0.004     0.006     5.306
 C5 #10     C6 #11        37   37     0      1.400    1.374    0.026     0.262     5.573
 C5 #10     H3 #14        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #11     H4 #15        37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     1.7444


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  S1 #2      C1    12   15   37    0      97.982     97.534      0.448      0.006      1.428
 O1   N1 #5      O2    32   45   32    0     125.802    128.036     -2.234      0.163      1.467
 O1   N1 #5      C2    32   45   37    0     117.261    117.857     -0.596      0.010      1.298
 O2   N1 #5      C2    32   45   37    0     116.892    117.857     -0.965      0.027      1.298
 S1   C1 #6      C2    15   37   37    0     124.648    121.037      3.611      0.210      0.755
 S1   C1 #6      C6    15   37   37    0     117.809    121.037     -3.228      0.176      0.755
 C2   C1 #6      C6    37   37   37    0     117.539    119.977     -2.438      0.089      0.669
 N1   C2 #7      C1    45   37   37    0     120.745    112.337      8.408      1.625      1.114
 N1   C2 #7      C3    45   37   37    0     117.137    112.337      4.800      0.544      1.114
 C1   C2 #7      C3    37   37   37    0     122.118    119.977      2.141      0.066      0.669
 C2   C3 #8      C4    37   37   37    0     119.193    119.977     -0.784      0.009      0.669
 C2   C3 #8      H1    37   37    5    0     120.920    120.571      0.349      0.002      0.563
 C4   C3 #8      H1    37   37    5    0     119.887    120.571     -0.684      0.006      0.563
 C3   C4 #9      C5    37   37   37    0     119.812    119.977     -0.165      0.000      0.669
 C3   C4 #9      H2    37   37    5    0     120.167    120.571     -0.404      0.002      0.563
 C5   C4 #9      H2    37   37    5    0     120.021    120.571     -0.550      0.004      0.563
 C4   C5 #10     C6    37   37   37    0     120.427    119.977      0.450      0.003      0.669
 C4   C5 #10     H3    37   37    5    0     119.836    120.571     -0.735      0.007      0.563
 C6   C5 #10     H3    37   37    5    0     119.736    120.571     -0.835      0.009      0.563
 C1   C6 #11     C5    37   37   37    0     120.906    119.977      0.929      0.013      0.669
 C1   C6 #11     H4    37   37    5    0     120.467    120.571     -0.104      0.000      0.563
 C5   C6 #11     H4    37   37    5    0     118.625    120.571     -1.946      0.047      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.0177


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  S1 #2      C1    12   15   37    0      97.982      0.448      0.002      0.001      0.250
 C1   S1 #2      CL1   37   15   12    0      97.982      0.448      0.021      0.006      0.250
 O1   N1 #5      O2    32   45   32    0     125.802     -2.234      0.005     -0.008      0.300
 O2   N1 #5      O1    32   45   32    0     125.802     -2.234      0.005     -0.009      0.300
 O1   N1 #5      C2    32   45   37    0     117.261     -0.596      0.005     -0.002      0.300
 C2   N1 #5      O1    37   45   32    0     117.261     -0.596      0.017     -0.007      0.300
 O2   N1 #5      C2    32   45   37    0     116.892     -0.965      0.005     -0.004      0.300
 C2   N1 #5      O2    37   45   32    0     116.892     -0.965      0.017     -0.012      0.300
 S1   C1 #6      C2    15   37   37    0     124.648      3.611      0.021      0.124      0.650
 C2   C1 #6      S1    37   37   15    0     124.648      3.611      0.027      0.063      0.259
 S1   C1 #6      C6    15   37   37    0     117.809     -3.228      0.021     -0.111      0.650
 C6   C1 #6      S1    37   37   15    0     117.809     -3.228      0.029     -0.061      0.259
 C2   C1 #6      C6    37   37   37    0     117.539     -2.438      0.027      0.068     -0.411
 C6   C1 #6      C2    37   37   37    0     117.539     -2.438      0.029      0.073     -0.411
 N1   C2 #7      C1    45   37   37    0     120.745      8.408      0.017      0.105      0.300
 C1   C2 #7      N1    37   37   45    0     120.745      8.408      0.027      0.171      0.300
 N1   C2 #7      C3    45   37   37    0     117.137      4.800      0.017      0.060      0.300
 C3   C2 #7      N1    37   37   45    0     117.137      4.800      0.029      0.105      0.300
 C1   C2 #7      C3    37   37   37    0     122.118      2.141      0.027     -0.060     -0.411
 C3   C2 #7      C1    37   37   37    0     122.118      2.141      0.029     -0.064     -0.411
 C2   C3 #8      C4    37   37   37    0     119.193     -0.784      0.029      0.023     -0.411
 C4   C3 #8      C2    37   37   37    0     119.193     -0.784      0.019      0.015     -0.411
 C2   C3 #8      H1    37   37    5    0     120.920      0.349      0.029      0.006      0.250
 H1   C3 #8      C2     5   37   37    0     120.920      0.349      0.004      0.001      0.279
 C4   C3 #8      H1    37   37    5    0     119.887     -0.684      0.019     -0.008      0.250
 H1   C3 #8      C4     5   37   37    0     119.887     -0.684      0.004     -0.002      0.279
 C3   C4 #9      C5    37   37   37    0     119.812     -0.165      0.019      0.003     -0.411
 C5   C4 #9      C3    37   37   37    0     119.812     -0.165      0.021      0.004     -0.411
 C3   C4 #9      H2    37   37    5    0     120.167     -0.404      0.019     -0.005      0.250
 H2   C4 #9      C3     5   37   37    0     120.167     -0.404      0.004     -0.001      0.279
 C5   C4 #9      H2    37   37    5    0     120.021     -0.550      0.021     -0.007      0.250
 H2   C4 #9      C5     5   37   37    0     120.021     -0.550      0.004     -0.002      0.279
 C4   C5 #10     C6    37   37   37    0     120.427      0.450      0.021     -0.010     -0.411
 C6   C5 #10     C4    37   37   37    0     120.427      0.450      0.026     -0.012     -0.411
 C4   C5 #10     H3    37   37    5    0     119.836     -0.735      0.021     -0.010      0.250
 H3   C5 #10     C4     5   37   37    0     119.836     -0.735      0.005     -0.002      0.279
 C6   C5 #10     H3    37   37    5    0     119.736     -0.835      0.026     -0.014      0.250
 H3   C5 #10     C6     5   37   37    0     119.736     -0.835      0.005     -0.003      0.279
 C1   C6 #11     C5    37   37   37    0     120.906      0.929      0.029     -0.028     -0.411
 C5   C6 #11     C1    37   37   37    0     120.906      0.929      0.026     -0.025     -0.411
 C1   C6 #11     H4    37   37    5    0     120.467     -0.104      0.029     -0.002      0.250
 H4   C6 #11     C1     5   37   37    0     120.467     -0.104      0.005      0.000      0.279
 C5   C6 #11     H4    37   37    5    0     118.625     -1.946      0.026     -0.032      0.250
 H4   C6 #11     C5     5   37   37    0     118.625     -1.946      0.005     -0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3219


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C2 #7         32 45 32 37         2.244       0.017      0.150
 O1   N1   C2   O2 #4         32 45 37 32        -2.048       0.014      0.150
 O2   N1   C2   O1 #3         32 45 37 32         2.041       0.014      0.150
 S1   C1   C2   C6 #11        15 37 37 37        -0.638       0.000      0.025
 S1   C1   C6   C2 #7         15 37 37 37         0.593       0.000      0.025
 C2   C1   C6   S1 #2         37 37 37 15        -0.592       0.000      0.025
 N1   C2   C1   C3 #8         45 37 37 37        -0.126       0.000      0.035
 N1   C2   C3   C1 #6         45 37 37 37         0.121       0.000      0.035
 C1   C2   C3   N1 #5         37 37 37 45        -0.128       0.000      0.035
 C2   C3   C4   H1 #12        37 37 37  5        -0.081       0.000      0.015
 C2   C3   H1   C4 #9         37 37  5 37         0.082       0.000      0.015
 C4   C3   H1   C2 #7         37 37  5 37        -0.081       0.000      0.015
 C3   C4   C5   H2 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #8         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H3 #14        37 37 37  5         0.260       0.000      0.015
 C4   C5   H3   C6 #11        37 37  5 37        -0.258       0.000      0.015
 C6   C5   H3   C4 #9         37 37  5 37         0.258       0.000      0.015
 C1   C6   C5   H4 #15        37 37 37  5        -0.433       0.000      0.015
 C1   C6   H4   C5 #10        37 37  5 37         0.431       0.000      0.015
 C5   C6   H4   C1 #6         37 37  5 37        -0.423       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0449


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  S1 #2      C1 #6      C2       12  15  37  37     0     -83.747     1.285   0.000   1.300   0.000
 CL1  S1 #2      C1 #6      C6       12  15  37  37     0      95.532     1.288   0.000   1.300   0.000
 S1   C1 #6      C2 #7      N1       15  37  37  45     0      -1.792     0.007   0.000   7.000   0.000
 S1   C1 #6      C2 #7      C3       15  37  37  37     0     178.357     0.006   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       15  37  37  37     0    -178.778     0.003   0.000   7.000   0.000
 S1   C1 #6      C6 #11     H4       15  37  37   5     0       0.720     0.001   0.000   7.000   0.000
 O1   N1 #5      C2 #7      C1       32  45  37  37     0     -66.093     1.504   0.000   1.800   0.000
 O1   N1 #5      C2 #7      C3       32  45  37  37     0     113.766     1.508   0.000   1.800   0.000
 O2   N1 #5      C2 #7      C1       32  45  37  37     0     116.203     1.449   0.000   1.800   0.000
 O2   N1 #5      C2 #7      C3       32  45  37  37     0     -63.938     1.453   0.000   1.800   0.000
 N1   C2 #7      C1 #6      C6       45  37  37  37     0     178.928     0.002   0.000   7.000   0.000
 N1   C2 #7      C3 #8      C4       45  37  37  37     0    -179.174     0.001   0.000   7.000   0.000
 N1   C2 #7      C3 #8      H1       45  37  37   5     0       0.732     0.001   0.000   7.000   0.000
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.682     0.001   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H1       37  37  37   5     0    -179.412     0.001   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0       0.046     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H3       37  37  37   5     0     179.746     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       0.553     0.001   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H4       37  37  37   5     0    -179.949     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0      -0.048     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H2       37  37  37   5     0     179.940     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -0.924     0.002   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -0.306     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H3       37  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H4       37  37  37   5     0    -179.461     0.001   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H1       37  37  37   5     0    -179.955     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H2       37  37  37   5     0     179.705     0.000   0.000   7.000   0.000
 H1   C3 #8      C4 #9      H2        5  37  37   5     0       0.034     0.000   0.000   7.000   0.000
 H2   C4 #9      C5 #10     H3        5  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 H3   C5 #10     C6 #11     H4        5  37  37   5     0       0.240     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.5136


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    39.140    17.068    35.218   -18.150    13.586     8.486

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      CL1 #1      4.322   -0.100    0.034   -0.134    2.685  3.888  0.135 
 O1 #3      S1 #2       3.276    0.656    1.647   -0.991    1.739  4.075  0.120 
 O2 #4      CL1 #1      3.998   -0.130    0.094   -0.224    2.901  3.888  0.135 
 O2 #4      S1 #2       3.976   -0.118    0.164   -0.282    1.437  4.075  0.120 
 N1 #5      CL1 #1      3.787   -0.106    0.338   -0.444   -5.338  4.059  0.141 
 N1 #5      S1 #2       3.165    2.065    3.785   -1.720   -2.354  4.215  0.134 
 C1 #6      O1 #3       3.007    0.834    1.593   -0.759   -4.300  3.955  0.064 
 C1 #6      O2 #4       3.356    0.106    0.481   -0.375   -3.859  3.955  0.064 
 C2 #7      CL1 #1      3.617    0.069    0.728   -0.659   -0.614  4.142  0.136 
 C3 #8      CL1 #1      4.778   -0.086    0.021   -0.107    0.702  4.142  0.136 
 C3 #8      S1 #2       4.131   -0.127    0.213   -0.340    0.299  4.286  0.134 
 C3 #8      O1 #3       3.305    0.159    0.573   -0.413    5.790  3.955  0.064 
 C3 #8      O2 #4       2.929    1.183    2.082   -0.900    6.522  3.955  0.064 
 C4 #9      S1 #2       4.612   -0.114    0.052   -0.165    0.358  4.286  0.134 
 C4 #9      O1 #3       4.515   -0.043    0.011   -0.054    5.674  3.955  0.064 
 C4 #9      O2 #4       4.242   -0.055    0.026   -0.081    6.035  3.955  0.064 
 C4 #9      N1 #5       3.714   -0.021    0.249   -0.270   -9.003  4.115  0.069 
 C4 #9      C1 #6       2.827    3.535    5.256   -1.721   -1.318  4.193  0.068 
 C5 #10     CL1 #1      4.814   -0.082    0.019   -0.102    0.696  4.142  0.136 
 C5 #10     S1 #2       4.058   -0.116    0.266   -0.382    0.305  4.286  0.134 
 C5 #10     N1 #5       4.217   -0.067    0.050   -0.118  -10.587  4.115  0.069 
 C5 #10     C2 #7       2.770    4.307    6.265   -1.957   -1.762  4.193  0.068 
 C6 #11     CL1 #1      3.673    0.010    0.607   -0.597    0.682  4.142  0.136 
 C6 #11     O1 #3       4.301   -0.053    0.022   -0.074    5.953  3.955  0.064 
 C6 #11     O2 #4       4.543   -0.041    0.011   -0.052    5.639  3.955  0.064 
 C6 #11     N1 #5       3.738   -0.029    0.230   -0.259   -8.945  4.115  0.069 
 C6 #11     C3 #8       2.796    3.939    5.785   -1.846    1.969  4.193  0.068 
 H1 #12     O1 #3       3.493   -0.033    0.022   -0.054   -7.311  3.368  0.034 
 H1 #12     O2 #4       2.846    0.064    0.270   -0.206   -8.945  3.368  0.034 
 H1 #12     N1 #5       2.646    0.696    1.153   -0.457   12.567  3.667  0.028 
 H1 #12     C1 #6       3.438   -0.009    0.084   -0.093    1.087  3.793  0.025 
 H1 #12     C5 #10      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H1 #12     C6 #11      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #13     C1 #6       3.915   -0.024    0.016   -0.040    1.275  3.793  0.025 
 H2 #13     C2 #7       3.402   -0.005    0.095   -0.100    1.439  3.793  0.025 
 H2 #13     C6 #11      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #13     H1 #12      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H3 #14     C1 #6       3.420   -0.007    0.089   -0.096    1.093  3.793  0.025 
 H3 #14     C2 #7       3.859   -0.024    0.020   -0.044    1.695  3.793  0.025 
 H3 #14     C3 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H3 #14     H2 #13      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #15     CL1 #1      3.777   -0.052    0.042   -0.094   -0.885  3.713  0.053 
 H4 #15     S1 #2       2.861    1.002    1.694   -0.692   -0.430  3.929  0.044 
 H4 #15     C2 #7       3.396   -0.004    0.097   -0.101    1.442  3.793  0.025 
 H4 #15     C3 #8       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H4 #15     C4 #9       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #15     H3 #14      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAGVIG

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    N2 #3        10    C2 #4         3
 C3 #5         2    C4 #6         2    C5 #7        41    O1 #8         7
 O2 #9         7    O3 #10       32    O4 #11       32    H1 #12       28
 H2 #13       28    H3 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CONN   N2 #3       NC=O   C2 #4       C=ON
 C3 #5       C=C    C4 #6       C=C    C5 #7       CO2M   O1 #8       O=CN
 O2 #9       O=CN   O3 #10      O2CM   O4 #11      O2CM   H1 #12      HNCO
 H2 #13      HNCO   H3 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.539    C1 #2      0.690    N2 #3     -0.490    C2 #4      0.616
 C3 #5     -0.236    C4 #6     -0.041    C5 #7      1.050    O1 #8     -0.570
 O2 #9     -0.570    O3 #10    -0.900    O4 #11    -0.900    H1 #12     0.370
 H2 #13     0.370    H3 #14     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    O1 #8      0.000
 O2 #9      0.000    O3 #10    -0.500    O4 #11    -0.500    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -103.49420
 
 Bond Stretching          0.21905
 Angle Bending            5.09284
 Out-of-Plane Bending     0.09384
 Stretch-Bend            -0.11095
 Bond Torsion
     Rotatable Bonds      4.24700
     Ring Bonds           4.05017
     Total Torsion        8.29718
 Nonbonded
     vdW Repulsion       22.35870
     vdW Attraction     -11.10866
     Net vdW             11.25004
 Electrostatic         -128.33621
 
     RMS gradient =  6.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.367    1.369   -0.002     0.002     5.829
 N1 #1      C4 #6         10    2     0      1.368    1.362    0.006     0.017     6.329
 N1 #1      H1 #12        10   28     0      1.011    1.015   -0.004     0.009     6.663
 C1 #2      N2 #3          3   10     0      1.366    1.369   -0.003     0.005     5.829
 C1 #2      O1 #8          3    7     0      1.229    1.222    0.007     0.041    12.950
 N2 #3      C2 #4         10    3     0      1.376    1.369    0.007     0.019     5.829
 N2 #3      H2 #13        10   28     0      1.005    1.015   -0.010     0.051     6.663
 C2 #4      C3 #5          3    2     1      1.469    1.468    0.001     0.000     4.565
 C2 #4      O2 #9          3    7     0      1.226    1.222    0.004     0.016    12.950
 C3 #5      C4 #6          2    2     0      1.338    1.333    0.005     0.016     9.505
 C3 #5      C5 #7          2   41     0      1.511    1.505    0.006     0.011     3.746
 C4 #6      H3 #14         2    5     0      1.087    1.083    0.004     0.005     5.170
 C5 #7      O3 #10        41   32     0      1.267    1.261    0.006     0.028     9.756
 C5 #7      O4 #11        41   32     0      1.262    1.261    0.001     0.001     9.756

      TOTAL BOND STRAIN ENERGY =     0.2191


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     123.062    120.703      2.359      0.120      1.000
 C1   N1 #1      H1     3   10   28    0     116.829    120.277     -3.448      0.153      0.575
 C4   N1 #1      H1     2   10   28    0     120.109    118.553      1.556      0.033      0.638
 N1   C1 #2      N2    10    3   10    0     115.599    114.923      0.676      0.016      1.612
 N1   C1 #2      O1    10    3    7    0     122.004    127.152     -5.148      0.546      0.907
 N2   C1 #2      O1    10    3    7    0     122.394    127.152     -4.758      0.465      0.907
 C1   N2 #3      C2     3   10    3    0     125.420    120.274      5.146      0.397      0.709
 C1   N2 #3      H2     3   10   28    0     117.388    120.277     -2.889      0.107      0.575
 C2   N2 #3      H2     3   10   28    0     116.026    120.277     -4.251      0.235      0.575
 N2   C2 #4      C3    10    3    2    1     114.994    111.721      3.273      0.239      1.042
 N2   C2 #4      O2    10    3    7    0     119.927    127.152     -7.225      1.090      0.907
 C3   C2 #4      O2     2    3    7    1     125.011    122.623      2.388      0.115      0.936
 C2   C3 #5      C4     3    2    2    1     119.023    111.297      7.726      0.675      0.545
 C2   C3 #5      C5     3    2   41    1     122.428    119.505      2.923      0.157      0.855
 C4   C3 #5      C5     2    2   41    0     118.550    110.442      8.108      0.587      0.432
 N1   C4 #6      C3    10    2    2    0     121.144    120.828      0.316      0.002      1.003
 N1   C4 #6      H3    10    2    5    0     117.140    114.859      2.281      0.075      0.667
 C3   C4 #6      H3     2    2    5    0     121.716    121.004      0.712      0.006      0.535
 C3   C5 #7      O3     2   41   32    0     114.910    115.461     -0.551      0.009      1.309
 C3   C5 #7      O4     2   41   32    0     115.778    115.461      0.317      0.003      1.309
 O3   C5 #7      O4    32   41   32    0     129.057    130.600     -1.543      0.062      1.181

     TOTAL ANGLE STRAIN ENERGY =     5.0928


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     123.062      2.359     -0.002     -0.004      0.300
 C4   N1 #1      C1     2   10    3    0     123.062      2.359      0.006      0.011      0.300
 C1   N1 #1      H1     3   10   28    0     116.829     -3.448     -0.002      0.002      0.137
 H1   N1 #1      C1    28   10    3    0     116.829     -3.448     -0.004      0.002      0.066
 C4   N1 #1      H1     2   10   28    0     120.109      1.556      0.006      0.007      0.300
 H1   N1 #1      C4    28   10    2    0     120.109      1.556     -0.004     -0.002      0.100
 N1   C1 #2      N2    10    3   10    0     115.599      0.676     -0.002     -0.004      1.050
 N2   C1 #2      N1    10    3   10    0     115.599      0.676     -0.003     -0.006      1.050
 N1   C1 #2      O1    10    3    7    0     122.004     -5.148     -0.002      0.010      0.353
 O1   C1 #2      N1     7    3   10    0     122.004     -5.148      0.007     -0.067      0.771
 N2   C1 #2      O1    10    3    7    0     122.394     -4.758     -0.003      0.014      0.353
 O1   C1 #2      N2     7    3   10    0     122.394     -4.758      0.007     -0.062      0.771
 C1   N2 #3      C2     3   10    3    0     125.420      5.146     -0.003      0.010     -0.219
 C2   N2 #3      C1     3   10    3    0     125.420      5.146      0.007     -0.019     -0.219
 C1   N2 #3      H2     3   10   28    0     117.388     -2.889     -0.003      0.003      0.137
 H2   N2 #3      C1    28   10    3    0     117.388     -2.889     -0.010      0.005      0.066
 C2   N2 #3      H2     3   10   28    0     116.026     -4.251      0.007     -0.010      0.137
 H2   N2 #3      C2    28   10    3    0     116.026     -4.251     -0.010      0.007      0.066
 N2   C2 #4      C3    10    3    2    1     114.994      3.273      0.007      0.033      0.600
 C3   C2 #4      N2     2    3   10    1     114.994      3.273      0.001      0.002      0.298
 N2   C2 #4      O2    10    3    7    0     119.927     -7.225      0.007     -0.043      0.353
 O2   C2 #4      N2     7    3   10    0     119.927     -7.225      0.004     -0.057      0.771
 C3   C2 #4      O2     2    3    7    1     125.011      2.388      0.001      0.001      0.214
 O2   C2 #4      C3     7    3    2    1     125.011      2.388      0.004      0.020      0.794
 C2   C3 #5      C4     3    2    2    2     119.023      7.726      0.001      0.002      0.112
 C4   C3 #5      C2     2    2    3    2     119.023      7.726      0.005      0.014      0.155
 C2   C3 #5      C5     3    2   41    1     122.428      2.923      0.001      0.002      0.300
 C5   C3 #5      C2    41    2    3    1     122.428      2.923      0.006      0.014      0.300
 C4   C3 #5      C5     2    2   41    0     118.550      8.108      0.005      0.019      0.191
 C5   C3 #5      C4    41    2    2    0     118.550      8.108      0.006     -0.006     -0.047
 N1   C4 #6      C3    10    2    2    0     121.144      0.316      0.006      0.001      0.300
 C3   C4 #6      N1     2    2   10    0     121.144      0.316      0.005      0.001      0.300
 N1   C4 #6      H3    10    2    5    0     117.140      2.281      0.006      0.010      0.300
 H3   C4 #6      N1     5    2   10    0     117.140      2.281      0.004      0.002      0.100
 C3   C4 #6      H3     2    2    5    0     121.716      0.712      0.005      0.002      0.207
 H3   C4 #6      C3     5    2    2    0     121.716      0.712      0.004      0.001      0.157
 C3   C5 #7      O3     2   41   32    0     114.910     -0.551      0.006     -0.005      0.594
 O3   C5 #7      C3    32   41    2    0     114.910     -0.551      0.006     -0.008      0.969
 C3   C5 #7      O4     2   41   32    0     115.778      0.317      0.006      0.003      0.594
 O4   C5 #7      C3    32   41    2    0     115.778      0.317      0.001      0.001      0.969
 O3   C5 #7      O4    32   41   32    0     129.057     -1.543      0.006     -0.016      0.652
 O4   C5 #7      O3    32   41   32    0     129.057     -1.543      0.001     -0.004      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1109


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   H1 #12         3 10  2 28         0.072       0.000     -0.020
 C1   N1   H1   C4 #6          3 10 28  2        -0.068       0.000     -0.020
 C4   N1   H1   C1 #2          2 10 28  3         0.070       0.000     -0.020
 N1   C1   N2   O1 #8         10  3 10  7         0.468       0.001      0.113
 N1   C1   O1   N2 #3         10  3  7 10        -0.498       0.001      0.113
 N2   C1   O1   N1 #1         10  3  7 10         0.500       0.001      0.113
 C1   N2   C2   H2 #13         3 10  3 28        11.411      -0.086     -0.030
 C1   N2   H2   C2 #4          3 10 28  3       -10.462      -0.072     -0.030
 C2   N2   H2   C1 #2          3 10 28  3        10.336      -0.070     -0.030
 N2   C2   C3   O2 #9         10  3  2  7         2.471       0.016      0.116
 N2   C2   O2   C3 #5         10  3  7  2        -2.584       0.017      0.116
 C3   C2   O2   N2 #3          2  3  7 10         2.735       0.019      0.116
 C2   C3   C4   C5 #7          3  2  2 41         0.000       0.000      0.020
 C2   C3   C5   C4 #6          3  2 41  2         0.000       0.000      0.020
 C4   C3   C5   C2 #4          2  2 41  3         0.000       0.000      0.020
 N1   C4   C3   H3 #14        10  2  2  5        -0.092       0.000      0.020
 N1   C4   H3   C3 #5         10  2  5  2         0.088       0.000      0.020
 C3   C4   H3   N1 #1          2  2  5 10        -0.092       0.000      0.020
 C3   C5   O3   O4 #11         2 41 32 32        -4.743       0.079      0.161
 C3   C5   O4   O3 #10         2 41 32 32         4.778       0.081      0.161
 O3   C5   O4   C3 #5         32 41 32  2        -5.543       0.108      0.161

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0938


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       10   3  10   3     0      -7.856     0.112   0.000   6.000   0.000
 N1   C1 #2      N2 #3      H2       10   3  10  28     0    -174.981     0.049   0.000   3.495   1.291
 N1   C4 #6      C3 #5      C2       10   2   2   3     0       1.454     0.008   0.000  12.000   0.000
 N1   C4 #6      C3 #5      C5       10   2   2  41     0    -178.547     0.008   0.000  12.000   0.000
 C1   N1 #1      C4 #6      C3        3  10   2   2     0       1.935     0.007   0.000   6.000   0.000
 C1   N1 #1      C4 #6      H3        3  10   2   5     0    -178.168     0.006   0.000   6.000   0.000
 C1   N2 #3      C2 #4      C3        3  10   3   2     2      10.908     0.215   0.000   6.000   0.000
 C1   N2 #3      C2 #4      O2        3  10   3   7     0    -166.241    -0.040   0.776  -0.585  -0.145
 N2   C1 #2      N1 #1      C4       10   3  10   2     0       0.919     0.002   0.000   6.000   0.000
 N2   C1 #2      N1 #1      H1       10   3  10  28     0    -179.001     0.002   0.000   3.495   1.291
 N2   C2 #4      C3 #5      C4       10   3   2   2     1      -7.305     0.486   0.095   1.583   0.380
 N2   C2 #4      C3 #5      C5       10   3   2  41     1     172.696     0.040   0.000   2.500   0.000
 C2   N2 #3      C1 #2      O1        3  10   3   7     0     171.590    -0.015   0.776  -0.585  -0.145
 C2   C3 #5      C4 #6      H3        3   2   2   5     0    -178.439     0.009   0.000  12.000   0.000
 C2   C3 #5      C5 #7      O3        3   2  41  32     2     125.813     1.184   0.000   1.800   0.000
 C2   C3 #5      C5 #7      O4        3   2  41  32     2     -59.456     1.335   0.000   1.800   0.000
 C3   C2 #4      N2 #3      H2        2   3  10  28     2     178.189     0.007  -0.287   7.142   0.120
 C3   C4 #6      N1 #1      H1        2   2  10  28     0    -178.149     0.006   0.000   6.000   0.000
 C4   N1 #1      C1 #2      O1        2  10   3   7     0    -178.529     0.004   0.000   6.000   0.000
 C4   C3 #5      C2 #4      O2        2   2   3   7     1     169.677     0.066   0.362   1.978   0.000
 C4   C3 #5      C5 #7      O3        2   2  41  32     0     -54.187     0.812   0.000   1.235   0.000
 C4   C3 #5      C5 #7      O4        2   2  41  32     0     120.545     0.916   0.000   1.235   0.000
 C5   C3 #5      C2 #4      O2       41   2   3   7     1     -10.322     0.080   0.000   2.500   0.000
 C5   C3 #5      C4 #6      H3       41   2   2   5     0       1.561     0.009   0.000  12.000   0.000
 O1   C1 #2      N1 #1      H1        7   3  10  28     0       1.552     0.985   1.435   4.975  -0.454
 O1   C1 #2      N2 #3      H2        7   3  10  28     0       4.464     1.015   1.435   4.975  -0.454
 O2   C2 #4      N2 #3      H2        7   3  10  28     0       1.041     0.983   1.435   4.975  -0.454
 H1   N1 #1      C4 #6      H3       28  10   2   5     0       1.749     0.006   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.2972


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -112.839    11.250    22.359   -11.109  -128.336     4.247

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.761    2.428    3.810   -1.382  -29.403  3.938  0.070 
 C3 #5      C1 #2       2.806    2.965    4.499   -1.534  -14.176  4.095  0.067 
 C4 #6      N2 #3       2.705    3.938    5.783   -1.846    1.816  4.055  0.068 
 C5 #7      N1 #1       3.729   -0.060    0.139   -0.199  -37.303  3.938  0.070 
 C5 #7      C1 #2       4.316   -0.056    0.024   -0.080   55.108  3.984  0.068 
 C5 #7      N2 #3       3.811   -0.067    0.106   -0.173  -33.191  3.938  0.070 
 O1 #8      C2 #4       3.549   -0.053    0.144   -0.197  -24.284  3.776  0.066 
 O1 #8      C3 #5       4.034   -0.059    0.042   -0.100   10.920  3.916  0.061 
 O1 #8      C4 #6       3.526   -0.016    0.225   -0.241    1.628  3.916  0.061 
 O2 #9      N1 #1       3.977   -0.061    0.029   -0.090   25.337  3.717  0.070 
 O2 #9      C1 #2       3.520   -0.049    0.159   -0.208  -27.441  3.776  0.066 
 O2 #9      C4 #6       3.557   -0.025    0.203   -0.228    1.614  3.916  0.061 
 O2 #9      C5 #7       3.002    0.434    1.015   -0.582  -48.838  3.776  0.066 
 O3 #10     N1 #1       4.202   -0.053    0.017   -0.070   37.888  3.767  0.072 
 O3 #10     C2 #4       3.543   -0.047    0.178   -0.224  -38.406  3.823  0.068 
 O3 #10     C4 #6       2.886    1.417    2.405   -0.988    3.130  3.955  0.064 
 O3 #10     O2 #9       3.928   -0.058    0.021   -0.079   42.823  3.559  0.076 
 O4 #11     N2 #3       4.311   -0.047    0.012   -0.059   33.581  3.767  0.072 
 O4 #11     C2 #4       3.084    0.350    0.902   -0.551  -44.034  3.823  0.068 
 O4 #11     C4 #6       3.364    0.098    0.467   -0.368    2.691  3.955  0.064 
 O4 #11     O2 #9       3.202   -0.019    0.284   -0.302   52.389  3.559  0.076 
 H1 #12     C3 #5       3.266   -0.029    0.053   -0.082   -6.547  3.403  0.031 
 H1 #12     O1 #8       2.478   -0.019    0.016   -0.035  -20.774  2.443  0.019 
 H2 #13     C3 #5       3.306   -0.030    0.045   -0.076   -6.469  3.403  0.031 
 H2 #13     C4 #6       3.707   -0.025    0.010   -0.036   -1.341  3.403  0.031 
 H2 #13     O1 #8       2.491   -0.019    0.015   -0.033  -20.667  2.443  0.019 
 H2 #13     O2 #9       2.434   -0.019    0.020   -0.039  -21.149  2.443  0.019 
 H3 #14     C1 #2       3.357   -0.018    0.074   -0.092    7.565  3.633  0.027 
 H3 #14     N2 #3       3.789   -0.026    0.013   -0.040   -6.358  3.563  0.030 
 H3 #14     C2 #4       3.428   -0.023    0.057   -0.080    6.612  3.633  0.027 
 H3 #14     C5 #7       2.662    0.574    0.984   -0.410   14.462  3.633  0.027 
 H3 #14     O3 #10      2.742    0.149    0.411   -0.262  -16.057  3.368  0.034 
 H3 #14     O4 #11      3.598   -0.030    0.015   -0.045  -12.287  3.368  0.034 
 H3 #14     H1 #12      2.373    0.033    0.155   -0.122    5.705  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAHMOE
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         1    C3 #3         4    C4 #4         1
 C5 #5         1    N1 #6         9    N2 #7         9    N3 #8        42
 N4 #9        10    O1 #10        7    H1 #11       28    H2 #12       28
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5    H8 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CONN   C2 #2       CR     C3 #3       CSP    C4 #4       CR  
 C5 #5       CR     N1 #6       N=N    N2 #7       N=N    N3 #8       NSP 
 N4 #9       NC=O   O1 #10      O=CN   H1 #11      HNCO   H2 #12      HNCO
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC     H8 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.841    C2 #2      0.446    C3 #3      0.357    C4 #4      0.000
 C5 #5      0.000    N1 #6     -0.211    N2 #7     -0.246    N3 #8     -0.557
 N4 #9     -0.800    O1 #10    -0.570    H1 #11     0.370    H2 #12     0.370
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 N4 #9      0.000    O1 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -11.22592
 
 Bond Stretching          0.88068
 Angle Bending            3.42288
 Out-of-Plane Bending    -0.39359
 Stretch-Bend             0.32291
 Bond Torsion
     Rotatable Bonds      2.04178
     Ring Bonds           0.00000
     Total Torsion        2.04178
 Nonbonded
     vdW Repulsion       21.19970
     vdW Attraction     -12.01925
     Net vdW              9.18045
 Electrostatic          -26.68104
 
     RMS gradient =  2.45E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #6          3    9     1      1.376    1.364    0.012     0.067     6.273
 C1 #1      N4 #9          3   10     0      1.361    1.369   -0.008     0.026     5.829
 C1 #1      O1 #10         3    7     0      1.227    1.222    0.005     0.023    12.950
 C2 #2      C3 #3          1    4     0      1.480    1.459    0.021     0.141     4.707
 C2 #2      C4 #4          1    1     0      1.531    1.508    0.023     0.160     4.258
 C2 #2      C5 #5          1    1     0      1.532    1.508    0.024     0.175     4.258
 C2 #2      N2 #7          1    9     0      1.481    1.458    0.023     0.175     4.763
 C3 #3      N3 #8          4   42     0      1.162    1.160    0.002     0.005    16.582
 C4 #4      H3 #13         1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #4      H4 #14         1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #4      H5 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H6 #16         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #5      H7 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H8 #18         1    5     0      1.097    1.093    0.004     0.005     4.766
 N1 #6      N2 #7          9    9     0      1.253    1.243    0.010     0.046     7.256
 N4 #9      H1 #11        10   28     0      1.008    1.015   -0.007     0.021     6.663
 N4 #9      H2 #12        10   28     0      1.009    1.015   -0.006     0.017     6.663

      TOTAL BOND STRAIN ENERGY =     0.8807


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N4     9    3   10    1     112.615    116.608     -3.993      0.415      1.154
 N1   C1 #1      O1     9    3    7    1     127.392    127.084      0.308      0.002      1.147
 N4   C1 #1      O1    10    3    7    0     119.992    127.152     -7.160      1.070      0.907
 C3   C2 #2      C4     4    1    1    0     111.034    110.265      0.769      0.013      1.006
 C3   C2 #2      C5     4    1    1    0     109.537    110.265     -0.728      0.012      1.006
 C3   C2 #2      N2     4    1    9    0     109.213    106.750      2.463      0.155      1.187
 C4   C2 #2      C5     1    1    1    0     109.763    109.608      0.155      0.000      0.851
 C4   C2 #2      N2     1    1    9    0     110.353    108.194      2.159      0.114      1.136
 C5   C2 #2      N2     1    1    9    0     106.845    108.194     -1.349      0.046      1.136
 C2   C3 #3      N3     1    4   42    0     179.238    180.000     -0.762      0.006      0.463
 C2   C4 #4      H3     1    1    5    0     111.260    110.549      0.711      0.007      0.636
 C2   C4 #4      H4     1    1    5    0     111.761    110.549      1.212      0.020      0.636
 C2   C4 #4      H5     1    1    5    0     111.100    110.549      0.551      0.004      0.636
 H3   C4 #4      H4     5    1    5    0     107.111    108.836     -1.725      0.034      0.516
 H3   C4 #4      H5     5    1    5    0     108.030    108.836     -0.806      0.007      0.516
 H4   C4 #4      H5     5    1    5    0     107.372    108.836     -1.464      0.024      0.516
 C2   C5 #5      H6     1    1    5    0     111.490    110.549      0.941      0.012      0.636
 C2   C5 #5      H7     1    1    5    0     111.128    110.549      0.579      0.005      0.636
 C2   C5 #5      H8     1    1    5    0     111.278    110.549      0.729      0.007      0.636
 H6   C5 #5      H7     5    1    5    0     108.023    108.836     -0.813      0.008      0.516
 H6   C5 #5      H8     5    1    5    0     107.507    108.836     -1.329      0.020      0.516
 H7   C5 #5      H8     5    1    5    0     107.219    108.836     -1.617      0.030      0.516
 C1   N1 #6      N2     3    9    9    1     112.200    108.355      3.845      0.438      1.390
 C2   N2 #7      N1     1    9    9    0     114.913    110.005      4.908      0.666      1.306
 C1   N4 #9      H1     3   10   28    0     119.496    120.277     -0.781      0.008      0.575
 C1   N4 #9      H2     3   10   28    0     117.261    120.277     -3.016      0.117      0.575
 H1   N4 #9      H2    28   10   28    0     120.052    115.630      4.422      0.181      0.435

     TOTAL ANGLE STRAIN ENERGY =     3.4229


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N4     9    3   10    1     112.615     -3.993      0.012     -0.037      0.300
 N4   C1 #1      N1    10    3    9    1     112.615     -3.993     -0.008      0.024      0.300
 N1   C1 #1      O1     9    3    7    2     127.392      0.308      0.012      0.003      0.300
 O1   C1 #1      N1     7    3    9    2     127.392      0.308      0.005      0.001      0.300
 N4   C1 #1      O1    10    3    7    0     119.992     -7.160     -0.008      0.050      0.353
 O1   C1 #1      N4     7    3   10    0     119.992     -7.160      0.005     -0.070      0.771
 C3   C2 #2      C4     4    1    1    0     111.034      0.769      0.021      0.012      0.300
 C4   C2 #2      C3     1    1    4    0     111.034      0.769      0.023      0.014      0.300
 C3   C2 #2      C5     4    1    1    0     109.537     -0.728      0.021     -0.011      0.300
 C5   C2 #2      C3     1    1    4    0     109.537     -0.728      0.024     -0.013      0.300
 C3   C2 #2      N2     4    1    9    0     109.213      2.463      0.021      0.039      0.300
 N2   C2 #2      C3     9    1    4    0     109.213      2.463      0.023      0.043      0.300
 C4   C2 #2      C5     1    1    1    0     109.763      0.155      0.023      0.002      0.206
 C5   C2 #2      C4     1    1    1    0     109.763      0.155      0.024      0.002      0.206
 C4   C2 #2      N2     1    1    9    0     110.353      2.159      0.023      0.038      0.300
 N2   C2 #2      C4     9    1    1    0     110.353      2.159      0.023      0.038      0.300
 C5   C2 #2      N2     1    1    9    0     106.845     -1.349      0.024     -0.025      0.300
 N2   C2 #2      C5     9    1    1    0     106.845     -1.349      0.023     -0.024      0.300
 C2   C4 #4      H3     1    1    5    0     111.260      0.711      0.023      0.009      0.227
 H3   C4 #4      C2     5    1    1    0     111.260      0.711      0.003      0.000      0.070
 C2   C4 #4      H4     1    1    5    0     111.761      1.212      0.023      0.016      0.227
 H4   C4 #4      C2     5    1    1    0     111.761      1.212      0.003      0.001      0.070
 C2   C4 #4      H5     1    1    5    0     111.100      0.551      0.023      0.007      0.227
 H5   C4 #4      C2     5    1    1    0     111.100      0.551      0.003      0.000      0.070
 H3   C4 #4      H4     5    1    5    0     107.111     -1.725      0.003     -0.002      0.115
 H4   C4 #4      H3     5    1    5    0     107.111     -1.725      0.003     -0.002      0.115
 H3   C4 #4      H5     5    1    5    0     108.030     -0.806      0.003     -0.001      0.115
 H5   C4 #4      H3     5    1    5    0     108.030     -0.806      0.003     -0.001      0.115
 H4   C4 #4      H5     5    1    5    0     107.372     -1.464      0.003     -0.001      0.115
 H5   C4 #4      H4     5    1    5    0     107.372     -1.464      0.003     -0.001      0.115
 C2   C5 #5      H6     1    1    5    0     111.490      0.941      0.024      0.013      0.227
 H6   C5 #5      C2     5    1    1    0     111.490      0.941      0.003      0.001      0.070
 C2   C5 #5      H7     1    1    5    0     111.128      0.579      0.024      0.008      0.227
 H7   C5 #5      C2     5    1    1    0     111.128      0.579      0.003      0.000      0.070
 C2   C5 #5      H8     1    1    5    0     111.278      0.729      0.024      0.010      0.227
 H8   C5 #5      C2     5    1    1    0     111.278      0.729      0.004      0.001      0.070
 H6   C5 #5      H7     5    1    5    0     108.023     -0.813      0.003     -0.001      0.115
 H7   C5 #5      H6     5    1    5    0     108.023     -0.813      0.003     -0.001      0.115
 H6   C5 #5      H8     5    1    5    0     107.507     -1.329      0.003     -0.001      0.115
 H8   C5 #5      H6     5    1    5    0     107.507     -1.329      0.004     -0.002      0.115
 H7   C5 #5      H8     5    1    5    0     107.219     -1.617      0.003     -0.001      0.115
 H8   C5 #5      H7     5    1    5    0     107.219     -1.617      0.004     -0.002      0.115
 C1   N1 #6      N2     3    9    9    1     112.200      3.845      0.012      0.036      0.300
 N2   N1 #6      C1     9    9    3    1     112.200      3.845      0.010      0.028      0.300
 C2   N2 #7      N1     1    9    9    0     114.913      4.908      0.023      0.086      0.300
 N1   N2 #7      C2     9    9    1    0     114.913      4.908      0.010      0.035      0.300
 C1   N4 #9      H1     3   10   28    0     119.496     -0.781     -0.008      0.002      0.137
 H1   N4 #9      C1    28   10    3    0     119.496     -0.781     -0.007      0.001      0.066
 C1   N4 #9      H2     3   10   28    0     117.261     -3.016     -0.008      0.008      0.137
 H2   N4 #9      C1    28   10    3    0     117.261     -3.016     -0.006      0.003      0.066
 H1   N4 #9      H2    28   10   28    0     120.052      4.422     -0.007     -0.006      0.081
 H2   N4 #9      H1    28   10   28    0     120.052      4.422     -0.006     -0.005      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3229


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N4   O1 #10         9  3 10  7         0.000       0.000      0.130
 N1   C1   O1   N4 #9          9  3  7 10         0.000       0.000      0.130
 N4   C1   O1   N1 #6         10  3  7  9         0.000       0.000      0.130
 C1   N4   H1   H2 #12         3 10 28 28        17.840      -0.133     -0.019
 C1   N4   H2   H1 #11         3 10 28 28       -17.456      -0.127     -0.019
 H1   N4   H2   C1 #1         28 10 28  3        17.943      -0.134     -0.019

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3936


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #6      N2 #7      C2        3   9   9   1     0     179.354     0.002   0.000  12.000   0.000
 C3   C2 #2      C4 #4      H3        4   1   1   5     0      62.550     0.001   0.000   0.000   0.300
 C3   C2 #2      C4 #4      H4        4   1   1   5     0     -57.136     0.002   0.000   0.000   0.300
 C3   C2 #2      C4 #4      H5        4   1   1   5     0    -177.045     0.002   0.000   0.000   0.300
 C3   C2 #2      C5 #5      H6        4   1   1   5     0     -61.021     0.000   0.000   0.000   0.300
 C3   C2 #2      C5 #5      H7        4   1   1   5     0     178.408     0.001   0.000   0.000   0.300
 C3   C2 #2      C5 #5      H8        4   1   1   5     0      58.998     0.000   0.000   0.000   0.300
 C3   C2 #2      N2 #7      N1        4   1   9   9     0      60.458     0.000   0.000   0.000   0.000
 C4   C2 #2      C5 #5      H6        1   1   1   5     0      61.132    -0.009   0.639  -0.630   0.264
 C4   C2 #2      C5 #5      H7        1   1   1   5     0     -59.440     0.015   0.639  -0.630   0.264
 C4   C2 #2      C5 #5      H8        1   1   1   5     0    -178.850     0.000   0.639  -0.630   0.264
 C4   C2 #2      N2 #7      N1        1   1   9   9     0     -61.864     0.000   0.000   0.000   0.000
 C5   C2 #2      C4 #4      H3        1   1   1   5     0     -58.707     0.026   0.639  -0.630   0.264
 C5   C2 #2      C4 #4      H4        1   1   1   5     0    -178.393     0.000   0.639  -0.630   0.264
 C5   C2 #2      C4 #4      H5        1   1   1   5     0      61.698    -0.017   0.639  -0.630   0.264
 C5   C2 #2      N2 #7      N1        1   1   9   9     0     178.852     0.000   0.000   0.000   0.000
 N1   C1 #1      N4 #9      H1        9   3  10  28     2     -11.554     0.241   0.000   6.000   0.000
 N1   C1 #1      N4 #9      H2        9   3  10  28     2    -171.394     0.134   0.000   6.000   0.000
 N2   C2 #2      C4 #4      H3        9   1   1   5     0    -176.205     0.003   0.000   0.000   0.300
 N2   C2 #2      C4 #4      H4        9   1   1   5     0      64.110     0.003   0.000   0.000   0.300
 N2   C2 #2      C4 #4      H5        9   1   1   5     0     -55.800     0.004   0.000   0.000   0.300
 N2   C2 #2      C5 #5      H6        9   1   1   5     0    -179.203     0.000   0.000   0.000   0.300
 N2   C2 #2      C5 #5      H7        9   1   1   5     0      60.225     0.000   0.000   0.000   0.300
 N2   C2 #2      C5 #5      H8        9   1   1   5     0     -59.185     0.000   0.000   0.000   0.300
 N2   N1 #6      C1 #1      N4        9   9   3  10     1     161.728     0.177   0.000   1.800   0.000
 N2   N1 #6      C1 #1      O1        9   9   3   7     1     -18.259     0.177   0.000   1.800   0.000
 O1   C1 #1      N4 #9      H1        7   3  10  28     0     168.434     0.174   1.435   4.975  -0.454
 O1   C1 #1      N4 #9      H2        7   3  10  28     0       8.594     1.107   1.435   4.975  -0.454

   TOTAL TORSION STRAIN ENERGY =     2.0418


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -15.459     9.180    21.200   -12.019   -26.681     2.042

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #2      C1 #1       3.549   -0.011    0.266   -0.277   25.957  3.961  0.068 
 C3 #3      C1 #1       4.079   -0.067    0.066   -0.133   24.152  4.073  0.067 
 C4 #4      C1 #1       4.130   -0.064    0.040   -0.103    0.000  3.961  0.068 
 N1 #6      C3 #3       2.812    2.207    3.493   -1.286   -6.557  3.991  0.067 
 N1 #6      C4 #4       2.876    1.202    2.144   -0.942    0.000  3.867  0.069 
 N1 #6      C5 #5       3.576   -0.046    0.185   -0.231    0.000  3.867  0.069 
 N3 #8      C4 #4       3.491   -0.005    0.289   -0.294    0.000  3.914  0.070 
 N3 #8      C5 #5       3.470    0.006    0.312   -0.306    0.000  3.914  0.070 
 N3 #8      N1 #6       3.611   -0.059    0.156   -0.215   10.661  3.841  0.072 
 N3 #8      N2 #7       3.433   -0.008    0.291   -0.299    9.800  3.841  0.072 
 N4 #9      N2 #7       3.365    0.029    0.370   -0.341   14.353  3.841  0.072 
 O1 #10     C2 #2       4.096   -0.053    0.021   -0.074  -20.363  3.747  0.067 
 O1 #10     N2 #7       2.623    1.919    3.143   -1.224   13.064  3.655  0.072 
 H1 #11     N1 #6       2.428   -0.015    0.035   -0.050   -7.845  2.561  0.018 
 H2 #12     O1 #10      2.447   -0.019    0.019   -0.038  -21.037  2.443  0.019 
 H3 #13     C3 #3       2.775    0.484    0.844   -0.360    0.000  3.763  0.025 
 H3 #13     C5 #5       2.753    0.334    0.652   -0.318    0.000  3.599  0.028 
 H3 #13     N2 #7       3.432   -0.031    0.038   -0.069    0.000  3.489  0.031 
 H3 #13     N3 #8       3.607   -0.029    0.025   -0.055    0.000  3.563  0.030 
 H4 #14     C1 #1       3.920   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H4 #14     C3 #3       2.741    0.563    0.952   -0.389    0.000  3.763  0.025 
 H4 #14     C5 #5       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H4 #14     N1 #6       2.684    0.342    0.684   -0.341    0.000  3.489  0.031 
 H4 #14     N2 #7       2.783    0.194    0.464   -0.270    0.000  3.489  0.031 
 H4 #14     N3 #8       3.561   -0.030    0.030   -0.060    0.000  3.563  0.030 
 H5 #15     C3 #3       3.437   -0.013    0.078   -0.091    0.000  3.763  0.025 
 H5 #15     C5 #5       2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H5 #15     N1 #6       3.186   -0.016    0.097   -0.113    0.000  3.489  0.031 
 H5 #15     N2 #7       2.709    0.299    0.621   -0.322    0.000  3.489  0.031 
 H6 #16     C3 #3       2.740    0.566    0.957   -0.390    0.000  3.763  0.025 
 H6 #16     C4 #4       2.777    0.296    0.597   -0.302    0.000  3.599  0.028 
 H6 #16     N2 #7       3.395   -0.030    0.044   -0.074    0.000  3.489  0.031 
 H6 #16     N3 #8       3.563   -0.030    0.030   -0.059    0.000  3.563  0.030 
 H6 #16     H3 #13      2.571    0.017    0.127   -0.110    0.000  2.970  0.022 
 H7 #17     C3 #3       3.422   -0.011    0.082   -0.093    0.000  3.763  0.025 
 H7 #17     C4 #4       2.758    0.327    0.642   -0.315    0.000  3.599  0.028 
 H7 #17     N2 #7       2.678    0.354    0.700   -0.346    0.000  3.489  0.031 
 H7 #17     H3 #13      3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H7 #17     H5 #15      2.574    0.016    0.126   -0.109    0.000  2.970  0.022 
 H8 #18     C3 #3       2.721    0.615    1.023   -0.408    0.000  3.763  0.025 
 H8 #18     C4 #4       3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H8 #18     N2 #7       2.672    0.365    0.717   -0.351    0.000  3.489  0.031 
 H8 #18     N3 #8       3.546   -0.030    0.032   -0.061    0.000  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAJPUP

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2        32    O3 #3        32    N1 #4        58
 N2 #5        38    N3 #6        40    N4 #7        45    C1 #8        37
 C2 #9        37    C3 #10       37    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14       37    C8 #15       37    C9 #16       37
 C10 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25       28    H9 #26       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=N   O2 #2       O2N    O3 #3       O2N    N1 #4       NPD+
 N2 #5       NPYD   N3 #6       NC=C   N4 #7       NO2    C1 #8       CB  
 C2 #9       CB     C3 #10      CB     C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CB     C8 #15      CB     C9 #16      CB  
 C10 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HNCC   H9 #26      HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1      0.162    O2 #2     -0.520    O3 #3     -0.520    N1 #4      0.033
 N2 #5     -0.620    N3 #6     -0.900    N4 #7      0.907    C1 #8      0.211
 C2 #9     -0.150    C3 #10     0.100    C4 #11    -0.150    C5 #12     0.211
 C6 #13     0.393    C7 #14    -0.150    C8 #15    -0.150    C9 #16     0.133
 C10 #17    0.160    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.400    H9 #26     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      1.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     80.83233
 
 Bond Stretching          2.40625
 Angle Bending            7.78782
 Out-of-Plane Bending     0.72943
 Stretch-Bend             1.35128
 Bond Torsion
     Rotatable Bonds     15.06949
     Ring Bonds           0.70006
     Total Torsion       15.76954
 Nonbonded
     vdW Repulsion       67.68611
     vdW Attraction     -30.57116
     Net vdW             37.11495
 Electrostatic           15.67306
 
     RMS gradient =  3.37E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #4          6   58     0      1.395    1.380    0.015     0.074     4.792
 O1 #1      C6 #13         6   37     0      1.393    1.376    0.017     0.116     5.614
 O2 #2      N4 #7         32   45     0      1.237    1.233    0.004     0.010     9.420
 O3 #3      N4 #7         32   45     0      1.237    1.233    0.004     0.012     9.420
 N1 #4      C1 #8         58   37     0      1.342    1.326    0.016     0.130     7.432
 N1 #4      C5 #12        58   37     0      1.342    1.326    0.016     0.129     7.432
 N2 #5      C6 #13        38   37     0      1.355    1.333    0.022     0.188     5.737
 N2 #5      C10 #17       38   37     0      1.362    1.333    0.029     0.326     5.737
 N3 #6      C3 #10        40   37     0      1.391    1.398   -0.007     0.021     6.168
 N3 #6      H8 #25        40   28     0      1.018    1.018    0.000     0.000     6.576
 N3 #6      H9 #26        40   28     0      1.018    1.018    0.000     0.000     6.576
 N4 #7      C9 #16        45   37     0      1.457    1.431    0.026     0.224     4.705
 C1 #8      C2 #9         37   37     0      1.391    1.374    0.017     0.112     5.573
 C1 #8      H1 #18        37    5     0      1.084    1.084    0.000     0.000     5.306
 C2 #9      C3 #10        37   37     0      1.395    1.374    0.021     0.170     5.573
 C2 #9      H2 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #10     C4 #11        37   37     0      1.395    1.374    0.021     0.170     5.573
 C4 #11     C5 #12        37   37     0      1.391    1.374    0.017     0.112     5.573
 C4 #11     H3 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #12     H4 #21        37    5     0      1.084    1.084    0.000     0.000     5.306
 C6 #13     C7 #14        37   37     0      1.389    1.374    0.015     0.084     5.573
 C7 #14     C8 #15        37   37     0      1.397    1.374    0.023     0.195     5.573
 C7 #14     H5 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #15     C9 #16        37   37     0      1.398    1.374    0.024     0.224     5.573
 C8 #15     H6 #23        37    5     0      1.090    1.084    0.006     0.012     5.306
 C9 #16     C10 #17       37   37     0      1.388    1.374    0.014     0.076     5.573
 C10 #17    H7 #24        37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     2.4063


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C6    58    6   37    0     113.217    108.274      4.943      0.831      1.607
 O1   N1 #4      C1     6   58   37    0     118.323    114.370      3.953      0.457      1.371
 O1   N1 #4      C5     6   58   37    0     118.323    114.370      3.953      0.457      1.371
 C1   N1 #4      C5    37   58   37    0     123.115    122.710      0.405      0.004      0.996
 C6   N2 #5      C10   37   38   37    0     116.804    115.406      1.398      0.046      1.085
 C3   N3 #6      H8    37   40   28    0     116.532    110.288      6.244      0.541      0.662
 C3   N3 #6      H9    37   40   28    0     116.533    110.288      6.245      0.541      0.662
 H8   N3 #6      H9    28   40   28    0     111.302    109.160      2.142      0.055      0.560
 O2   N4 #7      O3    32   45   32    0     125.242    128.036     -2.794      0.256      1.467
 O2   N4 #7      C9    32   45   37    0     117.393    117.857     -0.464      0.006      1.298
 O3   N4 #7      C9    32   45   37    0     117.365    117.857     -0.492      0.007      1.298
 N1   C1 #8      C2    58   37   37    0     119.256    120.052     -0.796      0.014      1.014
 N1   C1 #8      H1    58   37    5    0     117.682    113.316      4.366      0.283      0.699
 C2   C1 #8      H1    37   37    5    0     123.061    120.571      2.490      0.075      0.563
 C1   C2 #9      C3    37   37   37    0     119.749    119.977     -0.228      0.001      0.669
 C1   C2 #9      H2    37   37    5    0     119.651    120.571     -0.920      0.011      0.563
 C3   C2 #9      H2    37   37    5    0     120.599    120.571      0.028      0.000      0.563
 N3   C3 #10     C2    40   37   37    0     120.169    121.633     -1.464      0.050      1.045
 N3   C3 #10     C4    40   37   37    0     120.170    121.633     -1.463      0.050      1.045
 C2   C3 #10     C4    37   37   37    0     118.689    119.977     -1.288      0.025      0.669
 C3   C4 #11     C5    37   37   37    0     119.749    119.977     -0.228      0.001      0.669
 C3   C4 #11     H3    37   37    5    0     120.599    120.571      0.028      0.000      0.563
 C5   C4 #11     H3    37   37    5    0     119.650    120.571     -0.921      0.011      0.563
 N1   C5 #12     C4    58   37   37    0     119.256    120.052     -0.796      0.014      1.014
 N1   C5 #12     H4    58   37    5    0     117.682    113.316      4.366      0.283      0.699
 C4   C5 #12     H4    37   37    5    0     123.061    120.571      2.490      0.075      0.563
 O1   C6 #13     N2     6   37   38    0     118.558    115.886      2.672      0.203      1.324
 O1   C6 #13     C7     6   37   37    0     117.500    116.495      1.005      0.021      0.968
 N2   C6 #13     C7    38   37   37    0     123.942    126.139     -2.197      0.064      0.596
 C6   C7 #14     C8    37   37   37    0     118.266    119.977     -1.711      0.043      0.669
 C6   C7 #14     H5    37   37    5    0     121.538    120.571      0.967      0.011      0.563
 C8   C7 #14     H5    37   37    5    0     120.196    120.571     -0.375      0.002      0.563
 C7   C8 #15     C9    37   37   37    0     118.996    119.977     -0.981      0.014      0.669
 C7   C8 #15     H6    37   37    5    0     119.758    120.571     -0.813      0.008      0.563
 C9   C8 #15     H6    37   37    5    0     121.246    120.571      0.675      0.006      0.563
 N4   C9 #16     C8    45   37   37    0     121.215    112.337      8.878      1.806      1.114
 N4   C9 #16     C10   45   37   37    0     119.930    112.337      7.593      1.333      1.114
 C8   C9 #16     C10   37   37   37    0     118.855    119.977     -1.122      0.019      0.669
 N2   C10 #17    C9    38   37   37    0     123.138    126.139     -3.001      0.120      0.596
 N2   C10 #17    H7    38   37    5    0     114.678    115.588     -0.910      0.013      0.693
 C9   C10 #17    H7    37   37    5    0     122.184    120.571      1.613      0.032      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.7878


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C6    58    6   37    0     113.217      4.943      0.015      0.055      0.300
 C6   O1 #1      N1    37    6   58    0     113.217      4.943      0.017      0.064      0.300
 O1   N1 #4      C1     6   58   37    0     118.323      3.953      0.015      0.044      0.300
 C1   N1 #4      O1    37   58    6    0     118.323      3.953      0.016      0.047      0.300
 O1   N1 #4      C5     6   58   37    0     118.323      3.953      0.015      0.044      0.300
 C5   N1 #4      O1    37   58    6    0     118.323      3.953      0.016      0.047      0.300
 C1   N1 #4      C5    37   58   37    0     123.115      0.405      0.016      0.005      0.300
 C5   N1 #4      C1    37   58   37    0     123.115      0.405      0.016      0.005      0.300
 C6   N2 #5      C10   37   38   37    0     116.804      1.398      0.022     -0.026     -0.342
 C10  N2 #5      C6    37   38   37    0     116.804      1.398      0.029     -0.035     -0.342
 C3   N3 #6      H8    37   40   28    0     116.532      6.244     -0.007     -0.045      0.423
 H8   N3 #6      C3    28   40   37    0     116.532      6.244      0.000     -0.001      0.186
 C3   N3 #6      H9    37   40   28    0     116.533      6.245     -0.007     -0.045      0.423
 H9   N3 #6      C3    28   40   37    0     116.533      6.245      0.000     -0.001      0.186
 H8   N3 #6      H9    28   40   28    0     111.302      2.142      0.000      0.000      0.094
 H9   N3 #6      H8    28   40   28    0     111.302      2.142      0.000      0.000      0.094
 O2   N4 #7      O3    32   45   32    0     125.242     -2.794      0.004     -0.008      0.300
 O3   N4 #7      O2    32   45   32    0     125.242     -2.794      0.004     -0.009      0.300
 O2   N4 #7      C9    32   45   37    0     117.393     -0.464      0.004     -0.001      0.300
 C9   N4 #7      O2    37   45   32    0     117.393     -0.464      0.026     -0.009      0.300
 O3   N4 #7      C9    32   45   37    0     117.365     -0.492      0.004     -0.002      0.300
 C9   N4 #7      O3    37   45   32    0     117.365     -0.492      0.026     -0.010      0.300
 N1   C1 #8      C2    58   37   37    0     119.256     -0.796      0.016     -0.009      0.300
 C2   C1 #8      N1    37   37   58    0     119.256     -0.796      0.017     -0.010      0.300
 N1   C1 #8      H1    58   37    5    0     117.682      4.366      0.016      0.052      0.300
 H1   C1 #8      N1     5   37   58    0     117.682      4.366      0.000      0.000      0.100
 C2   C1 #8      H1    37   37    5    0     123.061      2.490      0.017      0.027      0.250
 H1   C1 #8      C2     5   37   37    0     123.061      2.490      0.000     -0.001      0.279
 C1   C2 #9      C3    37   37   37    0     119.749     -0.228      0.017      0.004     -0.411
 C3   C2 #9      C1    37   37   37    0     119.749     -0.228      0.021      0.005     -0.411
 C1   C2 #9      H2    37   37    5    0     119.651     -0.920      0.017     -0.010      0.250
 H2   C2 #9      C1     5   37   37    0     119.651     -0.920      0.003     -0.002      0.279
 C3   C2 #9      H2    37   37    5    0     120.599      0.028      0.021      0.000      0.250
 H2   C2 #9      C3     5   37   37    0     120.599      0.028      0.003      0.000      0.279
 N3   C3 #10     C2    40   37   37    0     120.169     -1.464     -0.007      0.022      0.901
 C2   C3 #10     N3    37   37   40    0     120.169     -1.464      0.021     -0.033      0.429
 N3   C3 #10     C4    40   37   37    0     120.170     -1.463     -0.007      0.022      0.901
 C4   C3 #10     N3    37   37   40    0     120.170     -1.463      0.021     -0.033      0.429
 C2   C3 #10     C4    37   37   37    0     118.689     -1.288      0.021      0.028     -0.411
 C4   C3 #10     C2    37   37   37    0     118.689     -1.288      0.021      0.028     -0.411
 C3   C4 #11     C5    37   37   37    0     119.749     -0.228      0.021      0.005     -0.411
 C5   C4 #11     C3    37   37   37    0     119.749     -0.228      0.017      0.004     -0.411
 C3   C4 #11     H3    37   37    5    0     120.599      0.028      0.021      0.000      0.250
 H3   C4 #11     C3     5   37   37    0     120.599      0.028      0.003      0.000      0.279
 C5   C4 #11     H3    37   37    5    0     119.650     -0.921      0.017     -0.010      0.250
 H3   C4 #11     C5     5   37   37    0     119.650     -0.921      0.003     -0.002      0.279
 N1   C5 #12     C4    58   37   37    0     119.256     -0.796      0.016     -0.009      0.300
 C4   C5 #12     N1    37   37   58    0     119.256     -0.796      0.017     -0.010      0.300
 N1   C5 #12     H4    58   37    5    0     117.682      4.366      0.016      0.052      0.300
 H4   C5 #12     N1     5   37   58    0     117.682      4.366      0.000      0.000      0.100
 C4   C5 #12     H4    37   37    5    0     123.061      2.490      0.017      0.027      0.250
 H4   C5 #12     C4     5   37   37    0     123.061      2.490      0.000     -0.001      0.279
 O1   C6 #13     N2     6   37   38    0     118.558      2.672      0.017      0.035      0.300
 N2   C6 #13     O1    38   37    6    0     118.558      2.672      0.022      0.044      0.300
 O1   C6 #13     C7     6   37   37    0     117.500      1.005      0.017      0.036      0.830
 C7   C6 #13     O1    37   37    6    0     117.500      1.005      0.015      0.013      0.339
 N2   C6 #13     C7    38   37   37    0     123.942     -2.197      0.022      0.056     -0.466
 C7   C6 #13     N2    37   37   38    0     123.942     -2.197      0.015      0.034     -0.424
 C6   C7 #14     C8    37   37   37    0     118.266     -1.711      0.015      0.026     -0.411
 C8   C7 #14     C6    37   37   37    0     118.266     -1.711      0.023      0.040     -0.411
 C6   C7 #14     H5    37   37    5    0     121.538      0.967      0.015      0.009      0.250
 H5   C7 #14     C6     5   37   37    0     121.538      0.967      0.002      0.002      0.279
 C8   C7 #14     H5    37   37    5    0     120.196     -0.375      0.023     -0.005      0.250
 H5   C7 #14     C8     5   37   37    0     120.196     -0.375      0.002     -0.001      0.279
 C7   C8 #15     C9    37   37   37    0     118.996     -0.981      0.023      0.023     -0.411
 C9   C8 #15     C7    37   37   37    0     118.996     -0.981      0.024      0.025     -0.411
 C7   C8 #15     H6    37   37    5    0     119.758     -0.813      0.023     -0.012      0.250
 H6   C8 #15     C7     5   37   37    0     119.758     -0.813      0.006     -0.003      0.279
 C9   C8 #15     H6    37   37    5    0     121.246      0.675      0.024      0.010      0.250
 H6   C8 #15     C9     5   37   37    0     121.246      0.675      0.006      0.003      0.279
 N4   C9 #16     C8    45   37   37    0     121.215      8.878      0.026      0.177      0.300
 C8   C9 #16     N4    37   37   45    0     121.215      8.878      0.024      0.162      0.300
 N4   C9 #16     C10   45   37   37    0     119.930      7.593      0.026      0.151      0.300
 C10  C9 #16     N4    37   37   45    0     119.930      7.593      0.014      0.080      0.300
 C8   C9 #16     C10   37   37   37    0     118.855     -1.122      0.024      0.028     -0.411
 C10  C9 #16     C8    37   37   37    0     118.855     -1.122      0.014      0.016     -0.411
 N2   C10 #17    C9    38   37   37    0     123.138     -3.001      0.029      0.102     -0.466
 C9   C10 #17    N2    37   37   38    0     123.138     -3.001      0.014      0.045     -0.424
 N2   C10 #17    H7    38   37    5    0     114.678     -0.910      0.029     -0.026      0.389
 H7   C10 #17    N2     5   37   38    0     114.678     -0.910      0.005     -0.003      0.267
 C9   C10 #17    H7    37   37    5    0     122.184      1.613      0.014      0.014      0.250
 H7   C10 #17    C9     5   37   37    0     122.184      1.613      0.005      0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.3513


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   C1   C5 #12         6 58 37 37        -4.789       0.013      0.025
 O1   N1   C5   C1 #8          6 58 37 37         4.789       0.013      0.025
 C1   N1   C5   O1 #1         37 58 37  6        -5.033       0.014      0.025
 C3   N3   H8   H9 #26        37 40 28 28       -39.506       0.137      0.004
 C3   N3   H9   H8 #25        37 40 28 28        39.506       0.137      0.004
 H8   N3   H9   C3 #10        28 40 28 37       -37.654       0.124      0.004
 O2   N4   O3   C9 #16        32 45 32 37         0.000       0.000      0.150
 O2   N4   C9   O3 #3         32 45 37 32         0.000       0.000      0.150
 O3   N4   C9   O2 #2         32 45 37 32         0.000       0.000      0.150
 N1   C1   C2   H1 #18        58 37 37  5         0.418       0.000      0.035
 N1   C1   H1   C2 #9         58 37  5 37        -0.412       0.000      0.035
 C2   C1   H1   N1 #4         37 37  5 58         0.435       0.000      0.035
 C1   C2   C3   H2 #19        37 37 37  5         0.351       0.000      0.015
 C1   C2   H2   C3 #10        37 37  5 37        -0.350       0.000      0.015
 C3   C2   H2   C1 #8         37 37  5 37         0.354       0.000      0.015
 N3   C3   C2   C4 #11        40 37 37 37         9.860       0.098      0.046
 N3   C3   C4   C2 #9         40 37 37 37        -9.861       0.098      0.046
 C2   C3   C4   N3 #6         37 37 37 40         9.716       0.095      0.046
 C3   C4   C5   H3 #20        37 37 37  5         0.350       0.000      0.015
 C3   C4   H3   C5 #12        37 37  5 37        -0.354       0.000      0.015
 C5   C4   H3   C3 #10        37 37  5 37         0.350       0.000      0.015
 N1   C5   C4   H4 #21        58 37 37  5        -0.418       0.000      0.035
 N1   C5   H4   C4 #11        58 37  5 37         0.412       0.000      0.035
 C4   C5   H4   N1 #4         37 37  5 58        -0.435       0.000      0.035
 O1   C6   N2   C7 #14         6 37 38 37         0.000       0.000      0.035
 O1   C6   C7   N2 #5          6 37 37 38         0.000       0.000      0.035
 N2   C6   C7   O1 #1         38 37 37  6         0.000       0.000      0.035
 C6   C7   C8   H5 #22        37 37 37  5         0.000       0.000      0.015
 C6   C7   H5   C8 #15        37 37  5 37         0.000       0.000      0.015
 C8   C7   H5   C6 #13        37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H6 #23        37 37 37  5         0.000       0.000      0.015
 C7   C8   H6   C9 #16        37 37  5 37         0.000       0.000      0.015
 C9   C8   H6   C7 #14        37 37  5 37         0.000       0.000      0.015
 N4   C9   C8   C10 #17       45 37 37 37         0.000       0.000      0.035
 N4   C9   C10  C8 #15        45 37 37 37         0.000       0.000      0.035
 C8   C9   C10  N4 #7         37 37 37 45         0.000       0.000      0.035
 N2   C10  C9   H7 #24        38 37 37  5         0.000       0.000      0.046
 N2   C10  H7   C9 #16        38 37  5 37         0.000       0.000      0.046
 C9   C10  H7   N2 #5         37 37  5 38         0.000       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7294


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #4      C1 #8      C2        6  58  37  37     0     176.653     0.020   0.000   6.000   0.000
 O1   N1 #4      C1 #8      H1        6  58  37   5     0      -2.874     0.015   0.000   6.000   0.000
 O1   N1 #4      C5 #12     C4        6  58  37  37     0    -176.654     0.020   0.000   6.000   0.000
 O1   N1 #4      C5 #12     H4        6  58  37   5     0       2.874     0.015   0.000   6.000   0.000
 O1   C6 #13     N2 #5      C10       6  37  38  37     0    -180.000     0.000   0.000   7.000   0.000
 O1   C6 #13     C7 #14     C8        6  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 O1   C6 #13     C7 #14     H5        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 O2   N4 #7      C9 #16     C8       32  45  37  37     0       0.000     0.000   0.000   1.800   0.000
 O2   N4 #7      C9 #16     C10      32  45  37  37     0    -180.000     0.000   0.000   1.800   0.000
 O3   N4 #7      C9 #16     C8       32  45  37  37     0     180.000     0.000   0.000   1.800   0.000
 O3   N4 #7      C9 #16     C10      32  45  37  37     0       0.000     0.000   0.000   1.800   0.000
 N1   O1 #1      C6 #13     N2       58   6  37  38     0       0.000     0.000   0.000   3.200   0.000
 N1   O1 #1      C6 #13     C7       58   6  37  37     0    -180.000     0.000   0.000   3.200   0.000
 N1   C1 #8      C2 #9      C3       58  37  37  37     0       1.088     0.003   0.000   7.000   0.000
 N1   C1 #8      C2 #9      H2       58  37  37   5     0    -178.509     0.005   0.000   7.000   0.000
 N1   C5 #12     C4 #11     C3       58  37  37  37     0      -1.087     0.003   0.000   7.000   0.000
 N1   C5 #12     C4 #11     H3       58  37  37   5     0     178.509     0.005   0.000   7.000   0.000
 N2   C6 #13     C7 #14     C8       38  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N2   C6 #13     C7 #14     H5       38  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 N2   C10 #17    C9 #16     N4       38  37  37  45     0    -180.000     0.000   0.000   7.000   0.000
 N2   C10 #17    C9 #16     C8       38  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N3   C3 #10     C2 #9      C1       40  37  37  37     0    -173.096     0.101   0.000   7.000   0.000
 N3   C3 #10     C2 #9      H2       40  37  37   5     0       6.497     0.090   0.000   7.000   0.000
 N3   C3 #10     C4 #11     C5       40  37  37  37     0     173.095     0.101   0.000   7.000   0.000
 N3   C3 #10     C4 #11     H3       40  37  37   5     0      -6.497     0.090   0.000   7.000   0.000
 N4   C9 #16     C8 #15     C7       45  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 N4   C9 #16     C8 #15     H6       45  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N4   C9 #16     C10 #17    H7       45  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   N1 #4      O1 #1      C6       37  58   6  37     0      92.721     3.592   0.000   3.600   0.000
 C1   N1 #4      C5 #12     C4       37  58  37  37     0      -2.374     0.010   0.000   6.000   0.000
 C1   N1 #4      C5 #12     H4       37  58  37   5     0     177.154     0.015   0.000   6.000   0.000
 C1   C2 #9      C3 #10     C4       37  37  37  37     0      -4.353     0.040   0.000   7.000   0.000
 C2   C1 #8      N1 #4      C5       37  37  58  37     0       2.374     0.010   0.000   6.000   0.000
 C2   C3 #10     N3 #6      H8       37  37  40  28     0    -163.052     0.857   0.715   2.628   3.355
 C2   C3 #10     N3 #6      H9       37  37  40  28     0     -28.373     3.086   0.715   2.628   3.355
 C2   C3 #10     C4 #11     C5       37  37  37  37     0       4.353     0.040   0.000   7.000   0.000
 C2   C3 #10     C4 #11     H3       37  37  37   5     0    -175.240     0.048   0.000   7.000   0.000
 C3   C2 #9      C1 #8      H1       37  37  37   5     0    -179.411     0.001   0.000   7.000   0.000
 C3   C4 #11     C5 #12     H4       37  37  37   5     0     179.411     0.001   0.000   7.000   0.000
 C4   C3 #10     N3 #6      H8       37  37  40  28     0      28.372     3.086   0.715   2.628   3.355
 C4   C3 #10     N3 #6      H9       37  37  40  28     0     163.052     0.857   0.715   2.628   3.355
 C4   C3 #10     C2 #9      H2       37  37  37   5     0     175.240     0.048   0.000   7.000   0.000
 C5   N1 #4      O1 #1      C6       37  58   6  37     0     -92.721     3.592   0.000   3.600   0.000
 C5   N1 #4      C1 #8      H1       37  58  37   5     0    -177.154     0.015   0.000   6.000   0.000
 C6   N2 #5      C10 #17    C9       37  38  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   N2 #5      C10 #17    H7       37  38  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C7 #14     C8 #15     C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #14     C8 #15     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C6 #13     N2 #5      C10      37  37  38  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #15     C9 #16     C10      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C9 #16     C10 #17    H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #15     C7 #14     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C9 #16     C8 #15     H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 H1   C1 #8      C2 #9      H2        5  37  37   5     0       0.992     0.002   0.000   7.000   0.000
 H3   C4 #11     C5 #12     H4        5  37  37   5     0      -0.992     0.002   0.000   7.000   0.000
 H5   C7 #14     C8 #15     H6        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.7695


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    67.857    37.115    67.686   -30.571    15.673    15.069

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #5      O3 #3       4.082   -0.056    0.019   -0.075   25.908  3.680  0.074 
 N2 #5      N1 #4       2.592    2.579    4.032   -1.452   -1.928  3.708  0.072 
 N3 #6      N1 #4       4.125   -0.058    0.024   -0.082   -2.362  3.791  0.071 
 N4 #7      N2 #5       3.735   -0.065    0.119   -0.184  -36.997  3.895  0.070 
 C1 #8      N2 #5       3.193    0.396    0.957   -0.561  -13.397  3.995  0.065 
 C1 #8      N3 #6       3.680   -0.027    0.228   -0.256  -12.680  4.055  0.068 
 C2 #9      O1 #1       3.627   -0.039    0.175   -0.214   -1.651  3.936  0.063 
 C2 #9      N2 #5       4.167   -0.061    0.038   -0.099    7.324  3.995  0.065 
 C3 #10     O1 #1       4.133   -0.058    0.033   -0.091    1.290  3.936  0.063 
 C3 #10     N1 #4       2.739    2.683    4.103   -1.420    0.295  3.975  0.064 
 C3 #10     N2 #5       4.564   -0.043    0.011   -0.055   -4.462  3.995  0.065 
 C4 #11     O1 #1       3.627   -0.039    0.175   -0.214   -1.651  3.936  0.063 
 C4 #11     N2 #5       4.167   -0.061    0.038   -0.099    7.324  3.995  0.065 
 C4 #11     C1 #8       2.757    4.518    6.539   -2.021   -2.809  4.193  0.068 
 C5 #12     N2 #5       3.193    0.396    0.957   -0.561  -13.397  3.995  0.065 
 C5 #12     N3 #6       3.680   -0.027    0.228   -0.256  -12.680  4.055  0.068 
 C5 #12     C2 #9       2.757    4.518    6.539   -2.021   -2.809  4.193  0.068 
 C6 #13     N4 #7       4.189   -0.068    0.055   -0.123   27.890  4.115  0.069 
 C6 #13     C1 #8       3.137    1.093    1.981   -0.888    6.473  4.193  0.068 
 C6 #13     C2 #9       4.380   -0.063    0.039   -0.102   -4.413  4.193  0.068 
 C6 #13     C4 #11      4.380   -0.063    0.039   -0.102   -4.413  4.193  0.068 
 C6 #13     C5 #12      3.137    1.093    1.981   -0.888    6.473  4.193  0.068 
 C7 #14     O2 #2       4.147   -0.059    0.035   -0.094    6.172  3.955  0.064 
 C7 #14     N1 #4       3.605   -0.025    0.218   -0.243   -0.337  3.975  0.064 
 C7 #14     N4 #7       3.755   -0.034    0.217   -0.251   -8.904  4.115  0.069 
 C7 #14     C1 #8       4.381   -0.063    0.039   -0.102   -2.372  4.193  0.068 
 C7 #14     C5 #12      4.381   -0.063    0.039   -0.102   -2.372  4.193  0.068 
 C8 #15     O1 #1       3.652   -0.044    0.161   -0.204   -1.640  3.936  0.063 
 C8 #15     O2 #2       2.753    2.420    3.755   -1.335    6.931  3.955  0.064 
 C8 #15     O3 #3       3.582   -0.024    0.222   -0.245    5.349  3.955  0.064 
 C8 #15     N2 #5       2.808    2.208    3.481   -1.273    8.103  3.995  0.065 
 C9 #16     O1 #1       4.125   -0.058    0.034   -0.092    1.719  3.936  0.063 
 C9 #16     C6 #13      2.732    4.912    7.051   -2.138    4.673  4.193  0.068 
 C10 #17    O1 #1       3.591   -0.030    0.198   -0.228    1.779  3.936  0.063 
 C10 #17    O2 #2       3.562   -0.017    0.238   -0.255   -5.737  3.955  0.064 
 C10 #17    O3 #3       2.721    2.740    4.178   -1.439   -7.479  3.955  0.064 
 C10 #17    N1 #4       3.954   -0.064    0.069   -0.133    0.438  3.975  0.064 
 C10 #17    C1 #8       4.470   -0.060    0.030   -0.089    2.480  4.193  0.068 
 C10 #17    C5 #12      4.470   -0.060    0.030   -0.089    2.480  4.193  0.068 
 C10 #17    C7 #14      2.745    4.699    6.774   -2.075   -2.139  4.193  0.068 
 H1 #18     O1 #1       2.522    0.473    0.896   -0.423    2.360  3.325  0.035 
 H1 #18     N2 #5       3.370   -0.031    0.043   -0.075   -9.031  3.450  0.032 
 H1 #18     C3 #10      3.412   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H1 #18     C4 #11      3.838   -0.024    0.021   -0.045   -1.922  3.793  0.025 
 H1 #18     C5 #12      3.314    0.012    0.130   -0.118    2.343  3.793  0.025 
 H1 #18     C6 #13      3.162    0.064    0.225   -0.160    6.087  3.793  0.025 
 H2 #19     N1 #4       3.340   -0.032    0.043   -0.075    0.364  3.409  0.033 
 H2 #19     N3 #6       2.664    0.482    0.873   -0.391  -12.389  3.563  0.030 
 H2 #19     C4 #11      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H2 #19     C5 #12      3.843   -0.024    0.021   -0.045    2.700  3.793  0.025 
 H2 #19     H1 #18      2.520    0.035    0.161   -0.125    2.180  2.970  0.022 
 H3 #20     N1 #4       3.340   -0.032    0.043   -0.075    0.364  3.409  0.033 
 H3 #20     N3 #6       2.664    0.482    0.873   -0.391  -12.389  3.563  0.030 
 H3 #20     C1 #8       3.843   -0.024    0.021   -0.045    2.700  3.793  0.025 
 H3 #20     C2 #9       3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H4 #21     O1 #1       2.522    0.473    0.896   -0.423    2.360  3.325  0.035 
 H4 #21     N2 #5       3.370   -0.031    0.043   -0.075   -9.031  3.450  0.032 
 H4 #21     C1 #8       3.314    0.012    0.130   -0.118    2.343  3.793  0.025 
 H4 #21     C2 #9       3.838   -0.024    0.021   -0.045   -1.922  3.793  0.025 
 H4 #21     C3 #10      3.412   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H4 #21     C6 #13      3.162    0.064    0.225   -0.160    6.087  3.793  0.025 
 H4 #21     H3 #20      2.520    0.035    0.161   -0.125    2.180  2.970  0.022 
 H5 #22     O1 #1       2.619    0.272    0.604   -0.332    2.275  3.325  0.035 
 H5 #22     N2 #5       3.401   -0.032    0.038   -0.070   -6.712  3.450  0.032 
 H5 #22     C9 #16      3.397   -0.004    0.097   -0.101    1.441  3.793  0.025 
 H5 #22     C10 #17     3.831   -0.024    0.022   -0.046    2.053  3.793  0.025 
 H6 #23     O2 #2       2.486    0.657    1.148   -0.491  -10.212  3.368  0.034 
 H6 #23     N4 #7       2.737    0.460    0.829   -0.368   12.158  3.667  0.028 
 H6 #23     C6 #13      3.382   -0.001    0.102   -0.104    4.272  3.793  0.025 
 H6 #23     C10 #17     3.398   -0.004    0.097   -0.101    1.734  3.793  0.025 
 H6 #23     H5 #22      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H7 #24     O3 #3       2.453    0.774    1.309   -0.535  -10.347  3.368  0.034 
 H7 #24     N4 #7       2.717    0.506    0.892   -0.386   12.247  3.667  0.028 
 H7 #24     C6 #13      3.275    0.022    0.150   -0.128    4.409  3.793  0.025 
 H7 #24     C7 #14      3.833   -0.024    0.021   -0.046   -1.924  3.793  0.025 
 H7 #24     C8 #15      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #25     C2 #9       3.297   -0.030    0.047   -0.077   -4.464  3.403  0.031 
 H8 #25     C4 #11      2.615    0.350    0.695   -0.345   -5.607  3.403  0.031 
 H8 #25     H3 #20      2.453    0.007    0.105   -0.098    7.961  2.792  0.021 
 H9 #26     C2 #9       2.615    0.350    0.695   -0.345   -5.607  3.403  0.031 
 H9 #26     C4 #11      3.297   -0.030    0.047   -0.077   -4.464  3.403  0.031 
 H9 #26     H2 #19      2.453    0.007    0.105   -0.098    7.961  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAJSUS

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        41    C2 #2         1    C3 #3        78    C4 #4        80
 C5 #5         3    C6 #6         1    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 N1 #13       81    N2 #14       79    N3 #15       81    N4 #16        9
 O1 #17       32    O2 #18       32    O3 #19       35    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CO2M   C2 #2       CR     C3 #3       C5     C4 #4       CIM+
 C5 #5       C=N    C6 #6       CR     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 N1 #13      NIM+   N2 #14      N5     N3 #15      NIM+   N4 #16      N=C 
 O1 #17      O2CM   O2 #18      O2CM   O3 #19      OM2    H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.906    C2 #2      0.408    C3 #3      0.503    C4 #4      0.650
 C5 #5      0.250    C6 #6      0.204    C7 #7     -0.143    C8 #8     -0.150
 C9 #9     -0.150    C10 #10   -0.150    C11 #11   -0.150    C12 #12   -0.150
 N1 #13    -0.457    N2 #14    -0.260    N3 #15    -0.458    N4 #16    -0.242
 O1 #17    -0.900    O2 #18    -0.900    O3 #19    -0.861    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.150    H4 #23     0.150    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.150    H8 #27     0.150    H9 #28     0.150
 H10 #29    0.150    H11 #30    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.500    N2 #14     0.000    N3 #15     0.500    N4 #16     0.000
 O1 #17    -0.500    O2 #18    -0.500    O3 #19    -1.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     91.68004
 
 Bond Stretching          4.22711
 Angle Bending           11.11986
 Out-of-Plane Bending     0.05980
 Stretch-Bend             0.12440
 Bond Torsion
     Rotatable Bonds      7.39101
     Ring Bonds           0.09159
     Total Torsion        7.48260
 Nonbonded
     vdW Repulsion       65.01403
     vdW Attraction     -32.14226
     Net vdW             32.87178
 Electrostatic           35.79449
 
     RMS gradient =  6.74E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         41    1     0      1.544    1.510    0.034     0.296     3.830
 C1 #1      O1 #17        41   32     0      1.265    1.261    0.004     0.012     9.756
 C1 #1      O2 #18        41   32     0      1.265    1.261    0.004     0.011     9.756
 C2 #2      N1 #13         1   81     0      1.462    1.441    0.021     0.135     4.512
 C2 #2      H1 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #2      H2 #21         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #3      N2 #14        78   79     0      1.285    1.287   -0.002     0.003     8.890
 C3 #3      N3 #15        78   81     0      1.360    1.381   -0.021     0.164     5.046
 C3 #3      H3 #22        78    5     0      1.077    1.080   -0.003     0.004     5.506
 C4 #4      N1 #13        80   81     0      1.350    1.335    0.015     0.122     8.237
 C4 #4      N3 #15        80   81     0      1.344    1.335    0.009     0.045     8.237
 C4 #4      H4 #23        80    5     0      1.082    1.076    0.006     0.017     5.633
 C5 #5      C6 #6          3    1     0      1.551    1.492    0.059     0.946     4.190
 C5 #5      N4 #16         3    9     0      1.313    1.290    0.023     0.373    10.077
 C5 #5      O3 #19         3   35     0      1.254    1.237    0.017     0.231    11.012
 C6 #6      C7 #7          1   37     0      1.516    1.486    0.030     0.311     4.957
 C6 #6      H5 #24         1    5     0      1.098    1.093    0.005     0.010     4.766
 C6 #6      H6 #25         1    5     0      1.098    1.093    0.005     0.009     4.766
 C7 #7      C8 #8         37   37     0      1.402    1.374    0.028     0.289     5.573
 C7 #7      C12 #12       37   37     0      1.402    1.374    0.028     0.291     5.573
 C8 #8      C9 #9         37   37     0      1.397    1.374    0.023     0.195     5.573
 C8 #8      H7 #26        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #9      C10 #10       37   37     0      1.394    1.374    0.020     0.155     5.573
 C9 #9      H8 #27        37    5     0      1.086    1.084    0.002     0.001     5.306
 C10 #10    C11 #11       37   37     0      1.394    1.374    0.020     0.148     5.573
 C10 #10    H9 #28        37    5     0      1.086    1.084    0.002     0.001     5.306
 C11 #11    C12 #12       37   37     0      1.395    1.374    0.021     0.177     5.573
 C11 #11    H10 #29       37    5     0      1.086    1.084    0.002     0.002     5.306
 C12 #12    H11 #30       37    5     0      1.089    1.084    0.005     0.011     5.306
 N1 #13     N2 #14        81   79     0      1.377    1.356    0.021     0.136     4.305
 N3 #15     N4 #16        81    9     1      1.399    1.378    0.021     0.124     3.909

      TOTAL BOND STRAIN ENERGY =     4.2271


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.829    114.689      1.140      0.034      1.209
 C2   C1 #1      O2     1   41   32    0     114.882    114.689      0.193      0.001      1.209
 O1   C1 #1      O2    32   41   32    0     129.286    130.600     -1.314      0.045      1.181
 C1   C2 #2      N1    41    1   81    0     115.893    110.553      5.340      0.658      1.093
 C1   C2 #2      H1    41    1    5    0     108.290    108.904     -0.614      0.004      0.525
 C1   C2 #2      H2    41    1    5    0     108.763    108.904     -0.141      0.000      0.525
 N1   C2 #2      H1    81    1    5    0     107.123    107.870     -0.747      0.009      0.721
 N1   C2 #2      H2    81    1    5    0     108.526    107.870      0.656      0.007      0.721
 H1   C2 #2      H2     5    1    5    0     107.990    108.836     -0.846      0.008      0.516
 N2   C3 #3      N3    79   78   81    0     114.072    114.792     -0.720      0.014      1.217
 N2   C3 #3      H3    79   78    5    0     128.050    122.000      6.050      0.474      0.617
 N3   C3 #3      H3    81   78    5    0     117.858    109.881      7.977      0.714      0.542
 N1   C4 #4      N3    81   80   81    0     105.395    108.609     -3.214      0.279      1.205
 N1   C4 #4      H4    81   80    5    0     127.086    125.682      1.404      0.028      0.651
 N3   C4 #4      H4    81   80    5    0     127.518    125.682      1.836      0.048      0.651
 C6   C5 #5      N4     1    3    9    0     112.078    119.788     -7.710      1.343      0.978
 C6   C5 #5      O3     1    3   35    0     116.627    122.808     -6.181      0.924      1.058
 N4   C5 #5      O3     9    3   35    0     131.269    134.470     -3.201      0.242      1.054
 C5   C6 #6      C7     3    1   37    0     113.495    109.833      3.662      0.290      1.011
 C5   C6 #6      H5     3    1    5    0     107.188    108.385     -1.197      0.021      0.650
 C5   C6 #6      H6     3    1    5    0     111.029    108.385      2.644      0.098      0.650
 C7   C6 #6      H5    37    1    5    0     110.042    109.491      0.551      0.004      0.627
 C7   C6 #6      H6    37    1    5    0     108.406    109.491     -1.085      0.016      0.627
 H5   C6 #6      H6     5    1    5    0     106.449    108.836     -2.387      0.066      0.516
 C6   C7 #7      C8     1   37   37    0     120.726    120.419      0.307      0.002      0.803
 C6   C7 #7      C12    1   37   37    0     120.375    120.419     -0.044      0.000      0.803
 C8   C7 #7      C12   37   37   37    0     118.887    119.977     -1.090      0.018      0.669
 C7   C8 #8      C9    37   37   37    0     120.486    119.977      0.509      0.004      0.669
 C7   C8 #8      H7    37   37    5    0     120.075    120.571     -0.496      0.003      0.563
 C9   C8 #8      H7    37   37    5    0     119.438    120.571     -1.133      0.016      0.563
 C8   C9 #9      C10   37   37   37    0     120.081    119.977      0.104      0.000      0.669
 C8   C9 #9      H8    37   37    5    0     119.879    120.571     -0.692      0.006      0.563
 C10  C9 #9      H8    37   37    5    0     120.039    120.571     -0.532      0.004      0.563
 C9   C10 #10    C11   37   37   37    0     119.917    119.977     -0.060      0.000      0.669
 C9   C10 #10    H9    37   37    5    0     120.171    120.571     -0.400      0.002      0.563
 C11  C10 #10    H9    37   37    5    0     119.911    120.571     -0.660      0.005      0.563
 C10  C11 #11    C12   37   37   37    0     120.033    119.977      0.056      0.000      0.669
 C10  C11 #11    H10   37   37    5    0     120.369    120.571     -0.202      0.001      0.563
 C12  C11 #11    H10   37   37    5    0     119.596    120.571     -0.975      0.012      0.563
 C7   C12 #12    C11   37   37   37    0     120.592    119.977      0.615      0.006      0.669
 C7   C12 #12    H11   37   37    5    0     119.725    120.571     -0.846      0.009      0.563
 C11  C12 #12    H11   37   37    5    0     119.676    120.571     -0.895      0.010      0.563
 C2   N1 #13     C4     1   81   80    0     127.982    126.324      1.658      0.053      0.895
 C2   N1 #13     N2     1   81   79    0     120.149    116.113      4.036      0.397      1.144
 C4   N1 #13     N2    80   81   79    0     111.848    107.936      3.912      0.450      1.379
 C3   N2 #14     N1    78   79   81    0     102.582    102.043      0.539      0.010      1.569
 C3   N3 #15     C4    78   81   80    0     105.996    110.556     -4.560      0.450      0.957
 C3   N3 #15     N4    78   81    9    1     126.882    124.270      2.612      0.149      1.015
 C4   N3 #15     N4    80   81    9    1     127.000    120.028      6.972      1.121      1.106
 C5   N4 #16     N3     3    9   81    1     111.370    101.581      9.789      3.067      1.567

     TOTAL ANGLE STRAIN ENERGY =    11.1199


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.829      1.140      0.034      0.049      0.503
 O1   C1 #1      C2    32   41    1    0     115.829      1.140      0.004      0.011      0.943
 C2   C1 #1      O2     1   41   32    0     114.882      0.193      0.034      0.008      0.503
 O2   C1 #1      C2    32   41    1    0     114.882      0.193      0.004      0.002      0.943
 O1   C1 #1      O2    32   41   32    0     129.286     -1.314      0.004     -0.009      0.652
 O2   C1 #1      O1    32   41   32    0     129.286     -1.314      0.004     -0.009      0.652
 C1   C2 #2      N1    41    1   81    0     115.893      5.340      0.034      0.136      0.300
 N1   C2 #2      C1    81    1   41    0     115.893      5.340      0.021      0.084      0.300
 C1   C2 #2      H1    41    1    5    0     108.290     -0.614      0.034     -0.006      0.118
 H1   C2 #2      C1     5    1   41    0     108.290     -0.614      0.003      0.000      0.093
 C1   C2 #2      H2    41    1    5    0     108.763     -0.141      0.034     -0.001      0.118
 H2   C2 #2      C1     5    1   41    0     108.763     -0.141      0.003      0.000      0.093
 N1   C2 #2      H1    81    1    5    0     107.123     -0.747      0.021     -0.012      0.300
 H1   C2 #2      N1     5    1   81    0     107.123     -0.747      0.003     -0.001      0.100
 N1   C2 #2      H2    81    1    5    0     108.526      0.656      0.021      0.010      0.300
 H2   C2 #2      N1     5    1   81    0     108.526      0.656      0.003      0.001      0.100
 H1   C2 #2      H2     5    1    5    0     107.990     -0.846      0.003     -0.001      0.115
 H2   C2 #2      H1     5    1    5    0     107.990     -0.846      0.003     -0.001      0.115
 N2   C3 #3      N3    79   78   81    0     114.072     -0.720     -0.002      0.001      0.300
 N3   C3 #3      N2    81   78   79    0     114.072     -0.720     -0.021      0.011      0.300
 N2   C3 #3      H3    79   78    5    0     128.050      6.050     -0.002     -0.010      0.300
 H3   C3 #3      N2     5   78   79    0     128.050      6.050     -0.003     -0.005      0.100
 N3   C3 #3      H3    81   78    5    0     117.858      7.977     -0.021     -0.104      0.250
 H3   C3 #3      N3     5   78   81    0     117.858      7.977     -0.003     -0.006      0.083
 N1   C4 #4      N3    81   80   81    0     105.395     -3.214      0.015     -0.086      0.732
 N3   C4 #4      N1    81   80   81    0     105.395     -3.214      0.009     -0.052      0.732
 N1   C4 #4      H4    81   80    5    0     127.086      1.404      0.015      0.035      0.691
 H4   C4 #4      N1     5   80   81    0     127.086      1.404      0.006     -0.002     -0.101
 N3   C4 #4      H4    81   80    5    0     127.518      1.836      0.009      0.028      0.691
 H4   C4 #4      N3     5   80   81    0     127.518      1.836      0.006     -0.003     -0.101
 C6   C5 #5      N4     1    3    9    0     112.078     -7.710      0.059     -0.345      0.300
 N4   C5 #5      C6     9    3    1    0     112.078     -7.710      0.023     -0.135      0.300
 C6   C5 #5      O3     1    3   35    0     116.627     -6.181      0.059     -0.277      0.300
 O3   C5 #5      C6    35    3    1    0     116.627     -6.181      0.017     -0.081      0.300
 N4   C5 #5      O3     9    3   35    0     131.269     -3.201      0.023     -0.056      0.300
 O3   C5 #5      N4    35    3    9    0     131.269     -3.201      0.017     -0.042      0.300
 C5   C6 #6      C7     3    1   37    0     113.495      3.662      0.059      0.164      0.300
 C7   C6 #6      C5    37    1    3    0     113.495      3.662      0.030      0.084      0.300
 C5   C6 #6      H5     3    1    5    0     107.188     -1.197      0.059     -0.028      0.157
 H5   C6 #6      C5     5    1    3    0     107.188     -1.197      0.005     -0.002      0.115
 C5   C6 #6      H6     3    1    5    0     111.029      2.644      0.059      0.062      0.157
 H6   C6 #6      C5     5    1    3    0     111.029      2.644      0.005      0.004      0.115
 C7   C6 #6      H5    37    1    5    0     110.042      0.551      0.030      0.012      0.287
 H5   C6 #6      C7     5    1   37    0     110.042      0.551      0.005      0.001      0.074
 C7   C6 #6      H6    37    1    5    0     108.406     -1.085      0.030     -0.024      0.287
 H6   C6 #6      C7     5    1   37    0     108.406     -1.085      0.005     -0.001      0.074
 H5   C6 #6      H6     5    1    5    0     106.449     -2.387      0.005     -0.004      0.115
 H6   C6 #6      H5     5    1    5    0     106.449     -2.387      0.005     -0.004      0.115
 C6   C7 #7      C8     1   37   37    0     120.726      0.307      0.030      0.011      0.485
 C8   C7 #7      C6    37   37    1    0     120.726      0.307      0.028      0.007      0.311
 C6   C7 #7      C12    1   37   37    0     120.375     -0.044      0.030     -0.002      0.485
 C12  C7 #7      C6    37   37    1    0     120.375     -0.044      0.028     -0.001      0.311
 C8   C7 #7      C12   37   37   37    0     118.887     -1.090      0.028      0.031     -0.411
 C12  C7 #7      C8    37   37   37    0     118.887     -1.090      0.028      0.031     -0.411
 C7   C8 #8      C9    37   37   37    0     120.486      0.509      0.028     -0.014     -0.411
 C9   C8 #8      C7    37   37   37    0     120.486      0.509      0.023     -0.012     -0.411
 C7   C8 #8      H7    37   37    5    0     120.075     -0.496      0.028     -0.009      0.250
 H7   C8 #8      C7     5   37   37    0     120.075     -0.496      0.003     -0.001      0.279
 C9   C8 #8      H7    37   37    5    0     119.438     -1.133      0.023     -0.016      0.250
 H7   C8 #8      C9     5   37   37    0     119.438     -1.133      0.003     -0.002      0.279
 C8   C9 #9      C10   37   37   37    0     120.081      0.104      0.023     -0.002     -0.411
 C10  C9 #9      C8    37   37   37    0     120.081      0.104      0.020     -0.002     -0.411
 C8   C9 #9      H8    37   37    5    0     119.879     -0.692      0.023     -0.010      0.250
 H8   C9 #9      C8     5   37   37    0     119.879     -0.692      0.002     -0.001      0.279
 C10  C9 #9      H8    37   37    5    0     120.039     -0.532      0.020     -0.007      0.250
 H8   C9 #9      C10    5   37   37    0     120.039     -0.532      0.002     -0.001      0.279
 C9   C10 #10    C11   37   37   37    0     119.917     -0.060      0.020      0.001     -0.411
 C11  C10 #10    C9    37   37   37    0     119.917     -0.060      0.020      0.001     -0.411
 C9   C10 #10    H9    37   37    5    0     120.171     -0.400      0.020     -0.005      0.250
 H9   C10 #10    C9     5   37   37    0     120.171     -0.400      0.002     -0.001      0.279
 C11  C10 #10    H9    37   37    5    0     119.911     -0.660      0.020     -0.008      0.250
 H9   C10 #10    C11    5   37   37    0     119.911     -0.660      0.002     -0.001      0.279
 C10  C11 #11    C12   37   37   37    0     120.033      0.056      0.020     -0.001     -0.411
 C12  C11 #11    C10   37   37   37    0     120.033      0.056      0.021     -0.001     -0.411
 C10  C11 #11    H10   37   37    5    0     120.369     -0.202      0.020     -0.002      0.250
 H10  C11 #11    C10    5   37   37    0     120.369     -0.202      0.002      0.000      0.279
 C12  C11 #11    H10   37   37    5    0     119.596     -0.975      0.021     -0.013      0.250
 H10  C11 #11    C12    5   37   37    0     119.596     -0.975      0.002     -0.002      0.279
 C7   C12 #12    C11   37   37   37    0     120.592      0.615      0.028     -0.018     -0.411
 C11  C12 #12    C7    37   37   37    0     120.592      0.615      0.021     -0.014     -0.411
 C7   C12 #12    H11   37   37    5    0     119.725     -0.846      0.028     -0.015      0.250
 H11  C12 #12    C7     5   37   37    0     119.725     -0.846      0.005     -0.003      0.279
 C11  C12 #12    H11   37   37    5    0     119.676     -0.895      0.021     -0.012      0.250
 H11  C12 #12    C11    5   37   37    0     119.676     -0.895      0.005     -0.003      0.279
 C2   N1 #13     C4     1   81   80    0     127.982      1.658      0.021      0.026      0.300
 C4   N1 #13     C2    80   81    1    0     127.982      1.658      0.015      0.018      0.300
 C2   N1 #13     N2     1   81   79    0     120.149      4.036      0.021      0.063      0.300
 N2   N1 #13     C2    79   81    1    0     120.149      4.036      0.021      0.065      0.300
 C4   N1 #13     N2    80   81   79    0     111.848      3.912      0.015      0.043      0.300
 N2   N1 #13     C4    79   81   80    0     111.848      3.912      0.021      0.063      0.300
 C3   N2 #14     N1    78   79   81    0     102.582      0.539     -0.002     -0.001      0.300
 N1   N2 #14     C3    81   79   78    0     102.582      0.539      0.021      0.009      0.300
 C3   N3 #15     C4    78   81   80    0     105.996     -4.560     -0.021      0.087      0.366
 C4   N3 #15     C3    80   81   78    0     105.996     -4.560      0.009     -0.042      0.419
 C3   N3 #15     N4    78   81    9    1     126.882      2.612     -0.021     -0.041      0.300
 N4   N3 #15     C3     9   81   78    1     126.882      2.612      0.021      0.042      0.300
 C4   N3 #15     N4    80   81    9    1     127.000      6.972      0.009      0.046      0.300
 N4   N3 #15     C4     9   81   80    1     127.000      6.972      0.021      0.113      0.300
 C5   N4 #16     N3     3    9   81    2     111.370      9.789      0.023      0.171      0.300
 N3   N4 #16     C5    81    9    3    2     111.370      9.789      0.021      0.158      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1244


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O2 #18         1 41 32 32        -0.501       0.001      0.178
 C2   C1   O2   O1 #17         1 41 32 32         0.497       0.001      0.178
 O1   C1   O2   C2 #2         32 41 32  1        -0.583       0.001      0.178
 N2   C3   N3   H3 #22        79 78 81  5         1.331       0.002      0.045
 N2   C3   H3   N3 #15        79 78  5 81        -1.543       0.002      0.045
 N3   C3   H3   N2 #14        81 78  5 79         1.375       0.002      0.045
 N1   C4   N3   H4 #23        81 80 81  5         0.266       0.000      0.057
 N1   C4   H4   N3 #15        81 80  5 81        -0.322       0.000      0.057
 N3   C4   H4   N1 #13        81 80  5 81         0.324       0.000      0.057
 C6   C5   N4   O3 #19         1  3  9 35         1.491       0.006      0.130
 C6   C5   O3   N4 #16         1  3 35  9        -1.546       0.007      0.130
 N4   C5   O3   C6 #6          9  3 35  1         1.838       0.010      0.130
 C6   C7   C8   C12 #12        1 37 37 37        -1.102       0.001      0.040
 C6   C7   C12  C8 #8          1 37 37 37         1.098       0.001      0.040
 C8   C7   C12  C6 #6         37 37 37  1        -1.082       0.001      0.040
 C7   C8   C9   H7 #26        37 37 37  5        -0.442       0.000      0.015
 C7   C8   H7   C9 #9         37 37  5 37         0.440       0.000      0.015
 C9   C8   H7   C7 #7         37 37  5 37        -0.437       0.000      0.015
 C8   C9   C10  H8 #27        37 37 37  5        -0.332       0.000      0.015
 C8   C9   H8   C10 #10       37 37  5 37         0.331       0.000      0.015
 C10  C9   H8   C8 #8         37 37  5 37        -0.332       0.000      0.015
 C9   C10  C11  H9 #28        37 37 37  5        -0.365       0.000      0.015
 C9   C10  H9   C11 #11       37 37  5 37         0.366       0.000      0.015
 C11  C10  H9   C9 #9         37 37  5 37        -0.365       0.000      0.015
 C10  C11  C12  H10 #29       37 37 37  5        -0.476       0.000      0.015
 C10  C11  H10  C12 #12       37 37  5 37         0.478       0.000      0.015
 C12  C11  H10  C10 #10       37 37  5 37        -0.474       0.000      0.015
 C7   C12  C11  H11 #30       37 37 37  5         0.767       0.000      0.015
 C7   C12  H11  C11 #11       37 37  5 37        -0.760       0.000      0.015
 C11  C12  H11  C7 #7         37 37  5 37         0.760       0.000      0.015
 C2   N1   C4   N2 #14         1 81 80 79        -1.557       0.001      0.025
 C2   N1   N2   C4 #4          1 81 79 80         1.419       0.001      0.025
 C4   N1   N2   C2 #2         80 81 79  1        -1.322       0.001      0.025
 C3   N3   C4   N4 #16        78 81 80  9        -3.036       0.005      0.025
 C3   N3   N4   C4 #4         78 81  9 80         3.650       0.007      0.025
 C4   N3   N4   C3 #3         80 81  9 78        -3.656       0.007      0.025

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0598


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      N1 #13     C4       41   1  81  80     0     -46.989     0.000   0.000   0.000   0.000
 C1   C2 #2      N1 #13     N2       41   1  81  79     0     131.210     0.000   0.000   0.000   0.000
 C2   N1 #13     C4 #4      N3        1  81  80  81     0    -179.377     0.000   0.000   4.000   0.000
 C2   N1 #13     C4 #4      H4        1  81  80   5     0       0.956     0.001   0.000   4.000   0.000
 C2   N1 #13     N2 #14     C3        1  81  79  78     0    -178.856     0.002   0.000   6.000   0.000
 C3   N2 #14     N1 #13     C4       78  79  81  80     0      -0.385     0.000   0.000   6.000   0.000
 C3   N3 #15     C4 #4      N1       78  81  80  81     0      -3.159     0.012   0.000   4.000   0.000
 C3   N3 #15     C4 #4      H4       78  81  80   5     0     176.506     0.015   0.000   4.000   0.000
 C3   N3 #15     N4 #16     C5       78  81   9   3     1     136.537     2.271   0.000   4.800   0.000
 C4   N1 #13     C2 #2      H1       80  81   1   5     0      73.980     0.000   0.000   0.000   0.000
 C4   N1 #13     C2 #2      H2       80  81   1   5     0    -169.656     0.000   0.000   0.000   0.000
 C4   N3 #15     C3 #3      N2       80  81  78  79     0       3.244     0.013   0.000   4.000   0.000
 C4   N3 #15     C3 #3      H3       80  81  78   5     0    -178.262     0.004   0.000   4.000   0.000
 C4   N3 #15     N4 #16     C5       80  81   9   3     1     -48.035     2.654   0.000   4.800   0.000
 C5   C6 #6      C7 #7      C8        3   1  37  37     0     122.899     0.199   0.000   0.000   0.200
 C5   C6 #6      C7 #7      C12       3   1  37  37     0     -58.379     0.000   0.000   0.000   0.200
 C6   C5 #5      N4 #16     N3        1   3   9  81     0     177.270     0.036   0.000  16.000   0.000
 C6   C7 #7      C8 #8      C9        1  37  37  37     0     179.270     0.001   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H7        1  37  37   5     0      -1.240     0.003   0.000   7.000   0.000
 C6   C7 #7      C12 #12    C11       1  37  37  37     0    -179.419     0.001   0.000   7.000   0.000
 C6   C7 #7      C12 #12    H11       1  37  37   5     0       1.464     0.005   0.000   7.000   0.000
 C7   C6 #6      C5 #5      N4       37   1   3   9     0     -66.183     0.343   0.000   0.400   0.300
 C7   C6 #6      C5 #5      O3       37   1   3  35     0     115.485     0.622   0.000   0.400   0.300
 C7   C8 #8      C9 #9      C10      37  37  37  37     0      -0.145     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H8       37  37  37   5     0     179.472     0.001   0.000   7.000   0.000
 C7   C12 #12    C11 #11    C10      37  37  37  37     0       0.434     0.000   0.000   7.000   0.000
 C7   C12 #12    C11 #11    H10      37  37  37   5     0    -179.018     0.002   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H5       37  37   1   5     0       2.795     0.388   0.000  -0.420   0.391
 C8   C7 #7      C6 #6      H6       37  37   1   5     0    -113.249     0.024   0.000  -0.420   0.391
 C8   C7 #7      C12 #12    C11      37  37  37  37     0      -0.674     0.001   0.000   7.000   0.000
 C8   C7 #7      C12 #12    H11      37  37  37   5     0    -179.790     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    C11      37  37  37  37     0      -0.104     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H9       37  37  37   5     0     179.474     0.001   0.000   7.000   0.000
 C9   C8 #8      C7 #7      C12      37  37  37  37     0       0.529     0.001   0.000   7.000   0.000
 C9   C10 #10    C11 #11    C12      37  37  37  37     0      -0.040     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H10      37  37  37   5     0     179.408     0.001   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H7       37  37  37   5     0    -179.638     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H11      37  37  37   5     0     179.551     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H8       37  37  37   5     0    -179.720     0.000   0.000   7.000   0.000
 C12  C7 #7      C6 #6      H5       37  37   1   5     0    -178.483     0.000   0.000  -0.420   0.391
 C12  C7 #7      C6 #6      H6       37  37   1   5     0      65.473    -0.340   0.000  -0.420   0.391
 C12  C7 #7      C8 #8      H7       37  37  37   5     0    -179.981     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    H9       37  37  37   5     0    -179.619     0.000   0.000   7.000   0.000
 N1   C2 #2      C1 #1      O1       81   1  41  32     0      18.525     0.061   0.000   0.600   0.000
 N1   C2 #2      C1 #1      O2       81   1  41  32     0    -162.028     0.057   0.000   0.600   0.000
 N1   C4 #4      N3 #15     N4       81  80  81   9     0    -179.356     0.001   0.000   4.000   0.000
 N1   N2 #14     C3 #3      N3       81  79  78  81     0      -1.759     0.006   0.000   6.000   0.000
 N1   N2 #14     C3 #3      H3       81  79  78   5     0     179.932     0.000   0.000   6.000   0.000
 N2   C3 #3      N3 #15     N4       79  78  81   9     0     179.447     0.000   0.000   4.000   0.000
 N2   N1 #13     C2 #2      H1       79  81   1   5     0    -107.821     0.000   0.000   0.000   0.000
 N2   N1 #13     C2 #2      H2       79  81   1   5     0       8.543     0.000   0.000   0.000   0.000
 N2   N1 #13     C4 #4      N3       79  81  80  81     0       2.300     0.006   0.000   4.000   0.000
 N2   N1 #13     C4 #4      H4       79  81  80   5     0    -177.366     0.008   0.000   4.000   0.000
 N3   N4 #16     C5 #5      O3       81   9   3  35     0      -4.713     0.108   0.000  16.000   0.000
 N4   C5 #5      C6 #6      H5        9   3   1   5     0      55.528     0.276   0.000   0.400   0.300
 N4   C5 #5      C6 #6      H6        9   3   1   5     0     171.406     0.024   0.000   0.400   0.300
 N4   N3 #15     C3 #3      H3        9  81  78   5     0      -2.059     0.005   0.000   4.000   0.000
 N4   N3 #15     C4 #4      H4        9  81  80   5     0       0.309     0.000   0.000   4.000   0.000
 O1   C1 #1      C2 #2      H1       32  41   1   5     0    -101.815    -0.084   0.000   0.000  -0.106
 O1   C1 #1      C2 #2      H2       32  41   1   5     0     141.067    -0.077   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H1       32  41   1   5     0      77.632    -0.021   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H2       32  41   1   5     0     -39.485    -0.028   0.000   0.000  -0.106
 O3   C5 #5      C6 #6      H5       35   3   1   5     0    -122.805     0.581   0.000   0.400   0.300
 O3   C5 #5      C6 #6      H6       35   3   1   5     0      -6.926     0.296   0.000   0.400   0.300
 H7   C8 #8      C9 #9      H8        5  37  37   5     0      -0.021     0.000   0.000   7.000   0.000
 H8   C9 #9      C10 #10    H9        5  37  37   5     0      -0.143     0.000   0.000   7.000   0.000
 H9   C10 #10    C11 #11    H10       5  37  37   5     0      -0.171     0.000   0.000   7.000   0.000
 H10  C11 #11    C12 #12    H11       5  37  37   5     0       0.099     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.4826


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    76.057    32.872    65.014   -32.142    35.794     7.391

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       4.518   -0.052    0.019   -0.070   33.126  4.095  0.067 
 C3 #3      C2 #2       3.473    0.096    0.473   -0.377   14.510  4.075  0.067 
 C4 #4      C1 #1       3.138    0.431    1.022   -0.591   46.010  3.938  0.068 
 C5 #5      C3 #3       3.445    0.139    0.551   -0.412    8.960  4.095  0.067 
 C5 #5      C4 #4       2.848    1.657    2.757   -1.100   13.966  3.938  0.068 
 C6 #6      C4 #4       4.331   -0.052    0.018   -0.070   10.076  3.914  0.068 
 C8 #8      C5 #5       3.670   -0.011    0.262   -0.274   -2.511  4.095  0.067 
 C9 #9      C6 #6       3.822   -0.053    0.149   -0.202   -1.973  4.075  0.067 
 C10 #10    C6 #6       4.323   -0.059    0.031   -0.090   -2.330  4.075  0.067 
 C10 #10    C7 #7       2.806    3.804    5.609   -1.804    1.877  4.193  0.068 
 C11 #11    C5 #5       4.437   -0.055    0.024   -0.079   -2.775  4.095  0.067 
 C11 #11    C6 #6       3.819   -0.052    0.151   -0.203   -1.975  4.075  0.067 
 C11 #11    C8 #8       2.789    4.039    5.915   -1.876    1.974  4.193  0.068 
 C12 #12    C5 #5       3.126    0.822    1.593   -0.771   -2.941  4.095  0.067 
 C12 #12    C9 #9       2.787    4.064    5.948   -1.884    1.975  4.193  0.068 
 N1 #13     C5 #5       4.055   -0.061    0.034   -0.096   -9.241  3.846  0.068 
 N2 #14     C1 #1       3.678   -0.053    0.165   -0.218  -15.739  3.938  0.070 
 N2 #14     C5 #5       4.378   -0.052    0.018   -0.070   -4.875  3.938  0.070 
 N3 #15     C1 #1       4.350   -0.047    0.014   -0.060  -31.318  3.846  0.068 
 N3 #15     C2 #2       3.575   -0.053    0.157   -0.210  -12.837  3.819  0.068 
 N3 #15     C6 #6       3.647   -0.062    0.122   -0.184   -6.310  3.819  0.068 
 N3 #15     C7 #7       4.273   -0.055    0.025   -0.080    5.049  3.975  0.064 
 N4 #16     C7 #7       3.011    1.034    1.889   -0.855    2.825  4.015  0.066 
 N4 #16     C8 #8       3.766   -0.053    0.149   -0.201    3.159  4.015  0.066 
 N4 #16     C12 #12     3.656   -0.030    0.214   -0.245    3.253  4.015  0.066 
 N4 #16     N1 #13      3.511   -0.058    0.157   -0.216    7.736  3.736  0.072 
 N4 #16     N2 #14      3.560   -0.049    0.187   -0.236    4.340  3.841  0.072 
 O1 #17     C3 #3       4.497   -0.043    0.012   -0.055  -33.064  3.955  0.064 
 O1 #17     C4 #4       2.798    1.227    2.181   -0.954  -68.198  3.767  0.070 
 O1 #17     N1 #13      2.767    0.997    1.887   -0.890   36.359  3.650  0.074 
 O1 #17     N2 #14      3.981   -0.065    0.035   -0.100   19.278  3.767  0.072 
 O1 #17     N3 #15      4.008   -0.058    0.022   -0.080   33.734  3.650  0.074 
 O2 #18     N1 #13      3.645   -0.074    0.075   -0.149   27.723  3.650  0.074 
 O3 #19     C3 #3       3.836   -0.022    0.258   -0.280  -37.006  4.251  0.072 
 O3 #19     C4 #4       2.802    3.309    4.968   -1.659  -65.166  4.122  0.069 
 O3 #19     C7 #7       3.453    0.324    0.877   -0.553    8.785  4.251  0.072 
 O3 #19     C8 #8       4.715   -0.054    0.019   -0.073    9.000  4.251  0.072 
 O3 #19     C12 #12     3.682    0.056    0.420   -0.365   11.491  4.251  0.072 
 O3 #19     N1 #13      3.931   -0.064    0.096   -0.161   32.819  4.049  0.066 
 O3 #19     N2 #14      4.490   -0.057    0.023   -0.081   16.373  4.122  0.071 
 O3 #19     N3 #15      2.676    4.194    6.103   -1.909   36.022  4.049  0.066 
 H1 #20     C3 #3       4.001   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H1 #20     C4 #4       2.907    0.119    0.335   -0.216    0.000  3.563  0.029 
 H1 #20     N2 #14      3.068    0.030    0.187   -0.157    0.000  3.563  0.030 
 H1 #20     O1 #17      2.969    0.008    0.164   -0.157    0.000  3.368  0.034 
 H1 #20     O2 #18      2.783    0.110    0.348   -0.238    0.000  3.368  0.034 
 H2 #21     C3 #3       3.736   -0.024    0.030   -0.054    0.000  3.793  0.025 
 H2 #21     C4 #4       3.371   -0.025    0.058   -0.083    0.000  3.563  0.029 
 H2 #21     N2 #14      2.512    0.972    1.540   -0.568    0.000  3.563  0.030 
 H2 #21     O1 #17      3.195   -0.030    0.067   -0.097    0.000  3.368  0.034 
 H2 #21     O2 #18      2.541    0.497    0.925   -0.428    0.000  3.368  0.034 
 H3 #22     C4 #4       3.166    0.001    0.125   -0.124    7.551  3.563  0.029 
 H3 #22     C5 #5       3.787   -0.026    0.016   -0.042    3.245  3.633  0.027 
 H3 #22     N1 #13      3.140   -0.020    0.092   -0.112   -5.352  3.409  0.033 
 H3 #22     N4 #16      2.709    0.299    0.621   -0.322   -3.277  3.489  0.031 
 H4 #23     C1 #1       3.095    0.040    0.196   -0.156   14.351  3.633  0.027 
 H4 #23     C2 #2       2.916    0.133    0.353   -0.220    5.138  3.599  0.028 
 H4 #23     C3 #3       3.216    0.041    0.185   -0.144    5.754  3.793  0.025 
 H4 #23     C5 #5       2.873    0.198    0.450   -0.252    4.260  3.633  0.027 
 H4 #23     N2 #14      3.303   -0.020    0.077   -0.097   -2.897  3.563  0.030 
 H4 #23     N4 #16      2.857    0.120    0.348   -0.228   -3.110  3.489  0.031 
 H4 #23     O1 #17      2.454    0.770    1.304   -0.534  -17.901  3.368  0.034 
 H4 #23     O3 #19      2.624    1.250    1.865   -0.615  -16.039  3.879  0.025 
 H4 #23     H1 #20      3.133   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H5 #24     C8 #8       2.615    1.020    1.562   -0.541    0.000  3.793  0.025 
 H5 #24     C9 #9       4.009   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H5 #24     C12 #12     3.434   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H5 #24     N4 #16      2.598    0.532    0.952   -0.420    0.000  3.489  0.031 
 H5 #24     O3 #19      3.095    0.154    0.369   -0.214    0.000  3.879  0.025 
 H6 #25     C8 #8       3.191    0.051    0.203   -0.151    0.000  3.793  0.025 
 H6 #25     C12 #12     2.849    0.375    0.689   -0.314    0.000  3.793  0.025 
 H6 #25     N4 #16      3.309   -0.027    0.061   -0.088    0.000  3.489  0.031 
 H6 #25     O3 #19      2.513    1.891    2.701   -0.809    0.000  3.879  0.025 
 H7 #26     C5 #5       3.915   -0.023    0.010   -0.034    3.141  3.633  0.027 
 H7 #26     C6 #6       2.745    0.348    0.672   -0.325    2.733  3.599  0.028 
 H7 #26     C10 #10     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H7 #26     C11 #11     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #26     C12 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #26     H5 #24      2.363    0.141    0.331   -0.190    0.000  2.970  0.022 
 H8 #27     C7 #7       3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H8 #27     C11 #11     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H8 #27     C12 #12     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H8 #27     H7 #26      2.472    0.059    0.201   -0.142    2.222  2.970  0.022 
 H9 #28     C7 #7       3.892   -0.024    0.018   -0.042   -1.813  3.793  0.025 
 H9 #28     C8 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H9 #28     C12 #12     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H9 #28     H8 #27      2.483    0.052    0.191   -0.138    2.212  2.970  0.022 
 H10 #29    C7 #7       3.409   -0.006    0.093   -0.098   -1.550  3.793  0.025 
 H10 #29    C8 #8       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H10 #29    C9 #9       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H10 #29    H9 #28      2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H11 #30    C5 #5       2.947    0.127    0.341   -0.214    4.155  3.633  0.027 
 H11 #30    C6 #6       2.733    0.370    0.704   -0.334    2.745  3.599  0.028 
 H11 #30    C8 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #30    C9 #9       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #30    C10 #10     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H11 #30    N4 #16      3.695   -0.028    0.015   -0.043   -3.219  3.489  0.031 
 H11 #30    O3 #19      3.133    0.124    0.322   -0.198  -13.474  3.879  0.025 
 H11 #30    H6 #25      2.833   -0.020    0.039   -0.059    0.000  2.970  0.022 
 H11 #30    H10 #29     2.471    0.059    0.201   -0.142    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAJVUV

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    S2 #2        72    N1 #3        65    N2 #4        66
 N3 #5        66    C1 #6        63
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   S2 #2       SM     N1 #3       N5A    N2 #4       N5B 
 N3 #5       N5B    C1 #6       C5A 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.181    S2 #2     -0.900    N1 #3     -0.221    N2 #4      0.000
 N3 #5     -0.338    C1 #6      0.278
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2     -1.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     14.55410
 
 Bond Stretching          0.48459
 Angle Bending            2.91950
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.54608
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.60324
     vdW Attraction      -0.73766
     Net vdW             -0.13443
 Electrostatic           11.83051
 
     RMS gradient =  1.31E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #3         44   65     0      1.679    1.684   -0.005     0.005     3.374
 S1 #1      C1 #6         44   63     0      1.735    1.717    0.018     0.082     3.589
 S2 #2      C1 #6         72   63     0      1.704    1.679    0.025     0.194     4.503
 N1 #3      N2 #4         65   66     0      1.326    1.323    0.003     0.005     7.243
 N2 #4      N3 #5         66   66     0      1.392    1.368    0.024     0.152     3.874
 N3 #5      C1 #6         66   63     0      1.322    1.313    0.009     0.046     8.326

      TOTAL BOND STRAIN ENERGY =     0.4846


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1    65   44   63    0      91.721     94.137     -2.416      0.294      2.261
 S1   N1 #3      N2    44   65   66    0     110.613    110.552      0.061      0.000      1.366
 N1   N2 #4      N3    65   66   66    0     114.928    111.306      3.622      0.541      1.932
 N2   N3 #5      C1    66   66   63    0     112.215    106.735      5.480      0.890      1.406
 S1   C1 #6      S2    44   63   72    0     124.423    129.129     -4.706      0.459      0.915
 S1   C1 #6      N3    44   63   66    0     110.524    114.516     -3.992      0.307      0.854
 S2   C1 #6      N3    72   63   66    0     125.053    129.610     -4.557      0.428      0.911

     TOTAL ANGLE STRAIN ENERGY =     2.9195


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1    65   44   63    0      91.721     -2.416     -0.005      0.027      0.978
 C1   S1 #1      N1    63   44   65    0      91.721     -2.416      0.018     -0.094      0.857
 S1   N1 #3      N2    44   65   66    0     110.613      0.061     -0.005      0.000      0.500
 N2   N1 #3      S1    66   65   44    0     110.613      0.061      0.003      0.000      0.300
 N1   N2 #4      N3    65   66   66    0     114.928      3.622      0.003      0.006      0.199
 N3   N2 #4      N1    66   66   65    0     114.928      3.622      0.024      0.022      0.101
 N2   N3 #5      C1    66   66   63    0     112.215      5.480      0.024      0.025      0.077
 C1   N3 #5      N2    63   66   66    0     112.215      5.480      0.009      0.028      0.234
 S1   C1 #6      S2    44   63   72    0     124.423     -4.706      0.018     -0.107      0.500
 S2   C1 #6      S1    72   63   44    0     124.423     -4.706      0.025     -0.148      0.500
 S1   C1 #6      N3    44   63   66    0     110.524     -3.992      0.018     -0.099      0.542
 N3   C1 #6      S1    66   63   44    0     110.524     -3.992      0.009     -0.032      0.365
 S2   C1 #6      N3    72   63   66    0     125.053     -4.557      0.025     -0.144      0.500
 N3   C1 #6      S2    66   63   72    0     125.053     -4.557      0.009     -0.030      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5461


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   N3 #5         44 63 72 66         0.000       0.000      0.050
 S1   C1   N3   S2 #2         44 63 66 72         0.000       0.000      0.050
 S2   C1   N3   S1 #1         72 63 66 44         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      N2 #4      N3       44  65  66  66     0       0.001     0.000   0.000   7.000   0.000
 S1   C1 #6      N3 #5      N2       44  63  66  66     0       0.000     0.000   0.000   7.000   0.000
 S2   C1 #6      S1 #1      N1       72  63  44  65     0     180.000     0.000   0.000   7.000   0.000
 S2   C1 #6      N3 #5      N2       72  63  66  66     0    -180.000     0.000   0.000   7.000   0.000
 N1   S1 #1      C1 #6      N3       65  44  63  66     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #4      N3 #5      C1       65  66  66  63     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #3      S1 #1      C1       66  65  44  63     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.696    -0.134     0.603    -0.738    11.831     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      S2 #2       4.132   -0.099    0.245   -0.344   11.831  4.379  0.118 
 N2 #4      S2 #2       3.898   -0.036    0.358   -0.394    0.000  4.309  0.103 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAJWAC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    S2 #2        15    O1 #3         7    N1 #4        65
 N2 #5        66    N3 #6        66    C1 #7        63    C2 #8         3
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   S2 #2       S      O1 #3       O=C    N1 #4       N5A 
 N2 #5       N5B    N3 #6       N5B    C1 #7       C5A    C2 #8       C=OS
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.181    S2 #2     -0.197    O1 #3     -0.570    N1 #4     -0.221
 N2 #5      0.000    N3 #6     -0.338    C1 #7      0.434    C2 #8      0.625
 C3 #9      0.086    C4 #10    -0.150    C5 #11    -0.150    C6 #12    -0.150
 C7 #13    -0.150    C8 #14    -0.150    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.09963
 
 Bond Stretching          1.97540
 Angle Bending            4.48098
 Out-of-Plane Bending     0.03004
 Stretch-Bend             0.49419
 Bond Torsion
     Rotatable Bonds      5.74500
     Ring Bonds           0.01700
     Total Torsion        5.76200
 Nonbonded
     vdW Repulsion       36.14805
     vdW Attraction     -18.23219
     Net vdW             17.91587
 Electrostatic           -2.55885
 
     RMS gradient =  2.44E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #4         44   65     0      1.681    1.684   -0.003     0.002     3.374
 S1 #1      C1 #7         44   63     0      1.717    1.717    0.000     0.000     3.589
 S2 #2      C1 #7         15   63     0      1.737    1.733    0.004     0.005     3.724
 S2 #2      C2 #8         15    3     0      1.756    1.748    0.008     0.015     3.536
 O1 #3      C2 #8          7    3     0      1.225    1.222    0.003     0.011    12.950
 N1 #4      N2 #5         65   66     0      1.328    1.323    0.005     0.013     7.243
 N2 #5      N3 #6         66   66     0      1.392    1.368    0.024     0.153     3.874
 N3 #6      C1 #7         66   63     0      1.317    1.313    0.004     0.011     8.326
 C2 #8      C3 #9          3   37     1      1.493    1.457    0.036     0.380     4.488
 C3 #9      C4 #10        37   37     0      1.403    1.374    0.029     0.310     5.573
 C3 #9      C8 #14        37   37     0      1.404    1.374    0.030     0.344     5.573
 C4 #10     C5 #11        37   37     0      1.398    1.374    0.024     0.228     5.573
 C4 #10     H1 #15        37    5     0      1.087    1.084    0.003     0.002     5.306
 C5 #11     C6 #12        37   37     0      1.394    1.374    0.020     0.148     5.573
 C5 #11     H2 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #12     C7 #13        37   37     0      1.393    1.374    0.019     0.134     5.573
 C6 #12     H3 #17        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #13     C8 #14        37   37     0      1.396    1.374    0.022     0.194     5.573
 C7 #13     H4 #18        37    5     0      1.087    1.084    0.003     0.005     5.306
 C8 #14     H5 #19        37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     1.9754


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1    65   44   63    0      91.076     94.137     -3.061      0.474      2.261
 C1   S2 #2      C2    63   15    3    0      95.201     96.051     -0.850      0.022      1.390
 S1   N1 #4      N2    44   65   66    0     110.759    110.552      0.207      0.001      1.366
 N1   N2 #5      N3    65   66   66    0     114.855    111.306      3.549      0.520      1.932
 N2   N3 #6      C1    66   66   63    0     111.145    106.735      4.410      0.581      1.406
 S1   C1 #7      S2    44   63   15    0     125.276    125.654     -0.378      0.003      0.952
 S1   C1 #7      N3    44   63   66    0     112.164    114.516     -2.352      0.105      0.854
 S2   C1 #7      N3    15   63   66    0     122.553    124.490     -1.937      0.080      0.962
 S2   C2 #8      O1    15    3    7    0     120.040    123.313     -3.273      0.264      1.101
 S2   C2 #8      C3    15    3   37    1     118.848    113.305      5.543      0.671      1.037
 O1   C2 #8      C3     7    3   37    1     121.081    119.968      1.113      0.020      0.734
 C2   C3 #9      C4     3   37   37    1     123.632    114.475      9.157      1.373      0.798
 C2   C3 #9      C8     3   37   37    1     117.466    114.475      2.991      0.153      0.798
 C4   C3 #9      C8    37   37   37    0     118.896    119.977     -1.081      0.017      0.669
 C3   C4 #10     C5    37   37   37    0     120.270    119.977      0.293      0.001      0.669
 C3   C4 #10     H1    37   37    5    0     121.982    120.571      1.411      0.024      0.563
 C5   C4 #10     H1    37   37    5    0     117.742    120.571     -2.829      0.101      0.563
 C4   C5 #11     C6    37   37   37    0     120.258    119.977      0.281      0.001      0.669
 C4   C5 #11     H2    37   37    5    0     119.917    120.571     -0.654      0.005      0.563
 C6   C5 #11     H2    37   37    5    0     119.825    120.571     -0.746      0.007      0.563
 C5   C6 #12     C7    37   37   37    0     119.970    119.977     -0.007      0.000      0.669
 C5   C6 #12     H3    37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C7   C6 #12     H3    37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C6   C7 #13     C8    37   37   37    0     119.959    119.977     -0.018      0.000      0.669
 C6   C7 #13     H4    37   37    5    0     120.073    120.571     -0.498      0.003      0.563
 C8   C7 #13     H4    37   37    5    0     119.968    120.571     -0.603      0.005      0.563
 C3   C8 #14     C7    37   37   37    0     120.644    119.977      0.667      0.006      0.669
 C3   C8 #14     H5    37   37    5    0     120.401    120.571     -0.170      0.000      0.563
 C7   C8 #14     H5    37   37    5    0     118.955    120.571     -1.616      0.033      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.4810


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      C1    65   44   63    0      91.076     -3.061     -0.003      0.022      0.978
 C1   S1 #1      N1    63   44   65    0      91.076     -3.061      0.000     -0.001      0.857
 C1   S2 #2      C2    63   15    3    0      95.201     -0.850      0.004     -0.003      0.300
 C2   S2 #2      C1     3   15   63    0      95.201     -0.850      0.008     -0.005      0.300
 S1   N1 #4      N2    44   65   66    0     110.759      0.207     -0.003     -0.001      0.500
 N2   N1 #4      S1    66   65   44    0     110.759      0.207      0.005      0.001      0.300
 N1   N2 #5      N3    65   66   66    0     114.855      3.549      0.005      0.009      0.199
 N3   N2 #5      N1    66   66   65    0     114.855      3.549      0.024      0.022      0.101
 N2   N3 #6      C1    66   66   63    0     111.145      4.410      0.024      0.020      0.077
 C1   N3 #6      N2    63   66   66    0     111.145      4.410      0.004      0.011      0.234
 S1   C1 #7      S2    44   63   15    0     125.276     -0.378      0.000      0.000      0.500
 S2   C1 #7      S1    15   63   44    0     125.276     -0.378      0.004     -0.002      0.500
 S1   C1 #7      N3    44   63   66    0     112.164     -2.352      0.000      0.000      0.542
 N3   C1 #7      S1    66   63   44    0     112.164     -2.352      0.004     -0.009      0.365
 S2   C1 #7      N3    15   63   66    0     122.553     -1.937      0.004     -0.011      0.500
 N3   C1 #7      S2    66   63   15    0     122.553     -1.937      0.004     -0.006      0.300
 S2   C2 #8      O1    15    3    7    0     120.040     -3.273      0.008     -0.031      0.500
 O1   C2 #8      S2     7    3   15    0     120.040     -3.273      0.003     -0.008      0.300
 S2   C2 #8      C3    15    3   37    2     118.848      5.543      0.008      0.053      0.500
 C3   C2 #8      S2    37    3   15    2     118.848      5.543      0.036      0.148      0.300
 O1   C2 #8      C3     7    3   37    2     121.081      1.113      0.003      0.007      0.707
 C3   C2 #8      O1    37    3    7    2     121.081      1.113      0.036      0.001      0.007
 C2   C3 #9      C4     3   37   37    1     123.632      9.157      0.036      0.146      0.179
 C4   C3 #9      C2    37   37    3    1     123.632      9.157      0.029      0.143      0.217
 C2   C3 #9      C8     3   37   37    1     117.466      2.991      0.036      0.048      0.179
 C8   C3 #9      C2    37   37    3    1     117.466      2.991      0.030      0.049      0.217
 C4   C3 #9      C8    37   37   37    0     118.896     -1.081      0.029      0.032     -0.411
 C8   C3 #9      C4    37   37   37    0     118.896     -1.081      0.030      0.034     -0.411
 C3   C4 #10     C5    37   37   37    0     120.270      0.293      0.029     -0.009     -0.411
 C5   C4 #10     C3    37   37   37    0     120.270      0.293      0.024     -0.007     -0.411
 C3   C4 #10     H1    37   37    5    0     121.982      1.411      0.029      0.025      0.250
 H1   C4 #10     C3     5   37   37    0     121.982      1.411      0.003      0.002      0.279
 C5   C4 #10     H1    37   37    5    0     117.742     -2.829      0.024     -0.043      0.250
 H1   C4 #10     C5     5   37   37    0     117.742     -2.829      0.003     -0.005      0.279
 C4   C5 #11     C6    37   37   37    0     120.258      0.281      0.024     -0.007     -0.411
 C6   C5 #11     C4    37   37   37    0     120.258      0.281      0.020     -0.006     -0.411
 C4   C5 #11     H2    37   37    5    0     119.917     -0.654      0.024     -0.010      0.250
 H2   C5 #11     C4     5   37   37    0     119.917     -0.654      0.004     -0.002      0.279
 C6   C5 #11     H2    37   37    5    0     119.825     -0.746      0.020     -0.009      0.250
 H2   C5 #11     C6     5   37   37    0     119.825     -0.746      0.004     -0.002      0.279
 C5   C6 #12     C7    37   37   37    0     119.970     -0.007      0.020      0.000     -0.411
 C7   C6 #12     C5    37   37   37    0     119.970     -0.007      0.019      0.000     -0.411
 C5   C6 #12     H3    37   37    5    0     120.026     -0.545      0.020     -0.007      0.250
 H3   C6 #12     C5     5   37   37    0     120.026     -0.545      0.004     -0.001      0.279
 C7   C6 #12     H3    37   37    5    0     120.003     -0.568      0.019     -0.007      0.250
 H3   C6 #12     C7     5   37   37    0     120.003     -0.568      0.004     -0.001      0.279
 C6   C7 #13     C8    37   37   37    0     119.959     -0.018      0.019      0.000     -0.411
 C8   C7 #13     C6    37   37   37    0     119.959     -0.018      0.022      0.000     -0.411
 C6   C7 #13     H4    37   37    5    0     120.073     -0.498      0.019     -0.006      0.250
 H4   C7 #13     C6     5   37   37    0     120.073     -0.498      0.003     -0.001      0.279
 C8   C7 #13     H4    37   37    5    0     119.968     -0.603      0.022     -0.009      0.250
 H4   C7 #13     C8     5   37   37    0     119.968     -0.603      0.003     -0.001      0.279
 C3   C8 #14     C7    37   37   37    0     120.644      0.667      0.030     -0.021     -0.411
 C7   C8 #14     C3    37   37   37    0     120.644      0.667      0.022     -0.015     -0.411
 C3   C8 #14     H5    37   37    5    0     120.401     -0.170      0.030     -0.003      0.250
 H5   C8 #14     C3     5   37   37    0     120.401     -0.170      0.005     -0.001      0.279
 C7   C8 #14     H5    37   37    5    0     118.955     -1.616      0.022     -0.023      0.250
 H5   C8 #14     C7     5   37   37    0     118.955     -1.616      0.005     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4942


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   N3 #6         44 63 15 66        -0.914       0.001      0.050
 S1   C1   N3   S2 #2         44 63 66 15         0.806       0.001      0.050
 S2   C1   N3   S1 #1         15 63 66 44        -0.886       0.001      0.050
 S2   C2   O1   C3 #9         15  3  7 37        -1.734       0.009      0.130
 S2   C2   C3   O1 #3         15  3 37  7         1.714       0.008      0.130
 O1   C2   C3   S2 #2          7  3 37 15        -1.753       0.009      0.130
 C2   C3   C4   C8 #14         3 37 37 37        -0.781       0.000      0.027
 C2   C3   C8   C4 #10         3 37 37 37         0.733       0.000      0.027
 C4   C3   C8   C2 #8         37 37 37  3        -0.743       0.000      0.027
 C3   C4   C5   H1 #15        37 37 37  5         0.785       0.000      0.015
 C3   C4   H1   C5 #11        37 37  5 37        -0.799       0.000      0.015
 C5   C4   H1   C3 #9         37 37  5 37         0.766       0.000      0.015
 C4   C5   C6   H2 #16        37 37 37  5         0.325       0.000      0.015
 C4   C5   H2   C6 #12        37 37  5 37        -0.323       0.000      0.015
 C6   C5   H2   C4 #10        37 37  5 37         0.323       0.000      0.015
 C5   C6   C7   H3 #17        37 37 37  5         0.316       0.000      0.015
 C5   C6   H3   C7 #13        37 37  5 37        -0.316       0.000      0.015
 C7   C6   H3   C5 #11        37 37  5 37         0.316       0.000      0.015
 C6   C7   C8   H4 #18        37 37 37  5         0.163       0.000      0.015
 C6   C7   H4   C8 #14        37 37  5 37        -0.163       0.000      0.015
 C8   C7   H4   C6 #12        37 37  5 37         0.163       0.000      0.015
 C3   C8   C7   H5 #19        37 37 37  5         0.000       0.000      0.015
 C3   C8   H5   C7 #13        37 37  5 37         0.000       0.000      0.015
 C7   C8   H5   C3 #9         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0300


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      N2 #5      N3       44  65  66  66     0       0.179     0.000   0.000   7.000   0.000
 S1   C1 #7      S2 #2      C2       44  63  15   3     0     -93.490     1.418   0.000   1.423   0.000
 S1   C1 #7      N3 #6      N2       44  63  66  66     0       0.337     0.000   0.000   7.000   0.000
 S2   C1 #7      S1 #1      N1       15  63  44  65     0    -179.221     0.001   0.000   7.000   0.000
 S2   C1 #7      N3 #6      N2       15  63  66  66     0     179.380     0.001   0.000   7.000   0.000
 S2   C2 #8      C3 #9      C4       15   3  37  37     1      14.733     0.162   0.000   2.500   0.000
 S2   C2 #8      C3 #9      C8       15   3  37  37     1    -166.147     0.143   0.000   2.500   0.000
 O1   C2 #8      S2 #2      C1        7   3  15  63     0      67.604     1.216   0.000   1.423   0.000
 O1   C2 #8      C3 #9      C4        7   3  37  37     1    -167.268     0.110   0.000   2.256   0.000
 O1   C2 #8      C3 #9      C8        7   3  37  37     1      11.852     0.095   0.000   2.256   0.000
 N1   S1 #1      C1 #7      N3       65  44  63  66     0      -0.208     0.000   0.000   7.000   0.000
 N1   N2 #5      N3 #6      C1       65  66  66  63     0      -0.339     0.000   0.000   7.000   0.000
 N2   N1 #4      S1 #1      C1       66  65  44  63     0       0.013     0.000   0.000   7.000   0.000
 N3   C1 #7      S2 #2      C2       66  63  15   3     0      87.594     1.420   0.000   1.423   0.000
 C1   S2 #2      C2 #8      C3       63  15   3  37     2    -114.376     1.181   0.000   1.423   0.000
 C2   C3 #9      C4 #10     C5        3  37  37  37     0     179.728     0.000   0.000   7.000   0.000
 C2   C3 #9      C4 #10     H1        3  37  37   5     0       0.653     0.001   0.000   7.000   0.000
 C2   C3 #9      C8 #14     C7        3  37  37  37     0    -179.821     0.000   0.000   7.000   0.000
 C2   C3 #9      C8 #14     H5        3  37  37   5     0       0.221     0.000   0.000   7.000   0.000
 C3   C4 #10     C5 #11     C6       37  37  37  37     0      -0.189     0.000   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H2       37  37  37   5     0    -179.815     0.000   0.000   7.000   0.000
 C3   C8 #14     C7 #13     C6       37  37  37  37     0       0.263     0.000   0.000   7.000   0.000
 C3   C8 #14     C7 #13     H4       37  37  37   5     0    -179.925     0.000   0.000   7.000   0.000
 C4   C3 #9      C8 #14     C7       37  37  37  37     0      -0.658     0.001   0.000   7.000   0.000
 C4   C3 #9      C8 #14     H5       37  37  37   5     0     179.384     0.001   0.000   7.000   0.000
 C4   C5 #11     C6 #12     C7       37  37  37  37     0      -0.216     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H3       37  37  37   5     0    -179.851     0.000   0.000   7.000   0.000
 C5   C4 #10     C3 #9      C8       37  37  37  37     0       0.619     0.001   0.000   7.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0       0.179     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H4       37  37  37   5     0    -179.633     0.000   0.000   7.000   0.000
 C6   C5 #11     C4 #10     H1       37  37  37   5     0     178.924     0.002   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H5       37  37  37   5     0    -179.779     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H2       37  37  37   5     0     179.410     0.001   0.000   7.000   0.000
 C8   C3 #9      C4 #10     H1       37  37  37   5     0    -178.455     0.005   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H3       37  37  37   5     0     179.815     0.000   0.000   7.000   0.000
 H1   C4 #10     C5 #11     H2        5  37  37   5     0      -0.702     0.001   0.000   7.000   0.000
 H2   C5 #11     C6 #12     H3        5  37  37   5     0      -0.225     0.000   0.000   7.000   0.000
 H3   C6 #12     C7 #13     H4        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H4   C7 #13     C8 #14     H5        5  37  37   5     0       0.033     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.7620


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    21.102    17.916    36.148   -18.232    -2.559     5.745

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S1 #1       3.576    0.013    0.511   -0.498   -9.432  4.040  0.113 
 N1 #4      S2 #2       4.145   -0.130    0.137   -0.267    2.581  4.162  0.130 
 N2 #5      S2 #2       3.901   -0.108    0.204   -0.312    0.000  4.075  0.118 
 N3 #6      O1 #3       3.872   -0.060    0.025   -0.085   16.319  3.559  0.074 
 C1 #7      O1 #3       3.017    0.653    1.313   -0.659  -20.091  3.916  0.061 
 C2 #8      S1 #1       3.696    0.033    0.626   -0.593    7.506  4.198  0.129 
 C2 #8      N2 #5       4.409   -0.042    0.010   -0.052    0.000  3.823  0.067 
 C2 #8      N3 #6       3.304    0.057    0.402   -0.345  -15.687  3.823  0.067 
 C3 #9      S1 #1       5.015   -0.078    0.017   -0.095    1.021  4.286  0.134 
 C3 #9      N3 #6       3.989   -0.063    0.056   -0.119   -2.396  3.955  0.063 
 C3 #9      C1 #7       3.675    0.027    0.347   -0.320    2.502  4.193  0.068 
 C4 #10     S2 #2       3.157    2.619    4.551   -1.932    2.295  4.286  0.134 
 C4 #10     O1 #3       3.644   -0.044    0.151   -0.195    5.765  3.916  0.061 
 C4 #10     N3 #6       4.028   -0.062    0.050   -0.112    4.129  3.955  0.063 
 C4 #10     C1 #7       4.032   -0.064    0.112   -0.175   -5.298  4.193  0.068 
 C5 #11     S2 #2       4.548   -0.119    0.062   -0.181    2.134  4.286  0.134 
 C5 #11     C2 #8       3.823   -0.051    0.159   -0.210   -6.027  4.095  0.067 
 C6 #12     C2 #8       4.299   -0.062    0.036   -0.097   -7.157  4.095  0.067 
 C6 #12     C3 #9       2.808    3.787    5.585   -1.799   -1.127  4.193  0.068 
 C7 #13     O1 #3       4.183   -0.053    0.026   -0.079    6.707  3.916  0.061 
 C7 #13     C2 #8       3.774   -0.042    0.186   -0.228   -6.104  4.095  0.067 
 C7 #13     C4 #10      2.794    3.972    5.827   -1.856    1.970  4.193  0.068 
 C8 #14     S2 #2       4.070   -0.118    0.257   -0.375    1.786  4.286  0.134 
 C8 #14     O1 #3       2.790    1.772    2.861   -1.089    7.499  3.916  0.061 
 C8 #14     C5 #11      2.786    4.080    5.969   -1.889    1.976  4.193  0.068 
 H1 #15     S2 #2       2.780    1.400    2.231   -0.832   -3.467  3.929  0.044 
 H1 #15     N3 #6       3.495   -0.032    0.021   -0.053   -4.751  3.368  0.034 
 H1 #15     C1 #7       3.599   -0.022    0.048   -0.069    5.925  3.793  0.025 
 H1 #15     C2 #8       2.823    0.260    0.542   -0.282    8.124  3.633  0.027 
 H1 #15     C6 #12      3.388   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H1 #15     C7 #13      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H1 #15     C8 #14      3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H2 #16     C3 #9       3.414   -0.006    0.091   -0.098    0.930  3.793  0.025 
 H2 #16     C7 #13      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #16     C8 #14      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H2 #16     H1 #15      2.447    0.073    0.225   -0.152    2.244  2.970  0.022 
 H3 #17     C3 #9       3.895   -0.024    0.017   -0.041    1.088  3.793  0.025 
 H3 #17     C4 #10      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H3 #17     C8 #14      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H3 #17     H2 #16      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H4 #18     C3 #9       3.417   -0.007    0.090   -0.097    0.929  3.793  0.025 
 H4 #18     C4 #10      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H4 #18     C5 #11      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H4 #18     H3 #17      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H5 #19     S2 #2       4.397   -0.032    0.010   -0.042   -2.206  3.929  0.044 
 H5 #19     O1 #3       2.482    0.500    0.940   -0.440  -11.212  3.280  0.036 
 H5 #19     C2 #8       2.672    0.550    0.951   -0.401    8.576  3.633  0.027 
 H5 #19     C4 #10      3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H5 #19     C5 #11      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #19     C6 #12      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #19     H4 #18      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAKHES

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    CL3 #3       12    CL4 #4       12
 C1 #5         2    C2 #6        30    C3 #7        20    C2B #8       30
 C3B #9       20    C1B #10       2    CL3B #11     12    CL4B #12     12
 CL1B #13     12    CL2B #14     12
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     CL3 #3      CL     CL4 #4      CL  
 C1 #5       C=C    C2 #6       CE4R   C3 #7       CR4R   C2B #8      CE4R
 C3B #9      CR4R   C1B #10     C=C    CL3B #11    CL     CL4B #12    CL  
 CL1B #13    CL     CL2B #14    CL  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    CL2 #2    -0.140    CL3 #3    -0.290    CL4 #4    -0.290
 C1 #5      0.311    C2 #6     -0.169    C3 #7      0.718    C2B #8    -0.169
 C3B #9     0.718    C1B #10    0.311    CL3B #11  -0.290    CL4B #12  -0.290
 CL1B #13  -0.140    CL2B #14  -0.140
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    CL3 #3     0.000    CL4 #4     0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C2B #8     0.000
 C3B #9     0.000    C1B #10    0.000    CL3B #11   0.000    CL4B #12   0.000
 CL1B #13   0.000    CL2B #14   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.54540
 
 Bond Stretching          8.81937
 Angle Bending           11.08195
 Out-of-Plane Bending     0.01090
 Stretch-Bend            -8.94739
 Bond Torsion
     Rotatable Bonds      0.97810
     Ring Bonds           2.19176
     Total Torsion        3.16986
 Nonbonded
     vdW Repulsion       34.99062
     vdW Attraction     -28.29826
     Net vdW              6.69236
 Electrostatic           10.71836
 
     RMS gradient =  2.15E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #5         12    2     0      1.739    1.720    0.019     0.083     3.390
 CL2 #2     C1 #5         12    2     0      1.732    1.720    0.012     0.035     3.390
 CL3 #3     C3 #7         12   20     0      1.830    1.751    0.079     1.098     2.859
 CL4 #4     C3 #7         12   20     0      1.859    1.751    0.108     1.937     2.859
 C1 #5      C2 #6          2   30     0      1.344    1.331    0.013     0.096     8.166
 C2 #6      C3 #7         30   20     0      1.547    1.507    0.040     0.429     3.977
 C2 #6      C2B #8        30   30     1      1.444    1.428    0.016     0.094     5.355
 C3 #7      C3B #9        20   20     0      1.604    1.526    0.078     1.371     3.663
 C2B #8     C3B #9        30   20     0      1.547    1.507    0.040     0.429     3.977
 C2B #8     C1B #10       30    2     0      1.344    1.331    0.013     0.097     8.166
 C3B #9     CL3B #11      20   12     0      1.830    1.751    0.079     1.098     2.859
 C3B #9     CL4B #12      20   12     0      1.859    1.751    0.108     1.936     2.859
 C1B #10    CL1B #13       2   12     0      1.739    1.720    0.019     0.082     3.390
 C1B #10    CL2B #14       2   12     0      1.732    1.720    0.012     0.035     3.390

      TOTAL BOND STRAIN ENERGY =     8.8194


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #5      CL2   12    2   12    0     114.000    119.105     -5.105      0.599      1.012
 CL1  C1 #5      C2    12    2   30    0     121.987    122.753     -0.766      0.012      0.892
 CL2  C1 #5      C2    12    2   30    0     123.973    122.753      1.220      0.029      0.892
 C1   C2 #6      C3     2   30   20    0     131.829    132.187     -0.358      0.002      0.727
 C1   C2 #6      C2B    2   30   30    1     137.753    132.225      5.528      0.484      0.751
 C3   C2 #6      C2B   20   30   30    7      90.416     93.909     -3.493      0.326      1.191
 CL3  C3 #7      CL4   12   20   12    0     107.645    117.603     -9.958      2.371      1.020
 CL3  C3 #7      C2    12   20   30    0     118.334    120.399     -2.065      0.084      0.887
 CL3  C3 #7      C3B   12   20   20    0     114.889    118.108     -3.219      0.201      0.866
 CL4  C3 #7      C2    12   20   30    0     112.082    120.399     -8.317      1.423      0.887
 CL4  C3 #7      C3B   12   20   20    0     118.172    118.108      0.064      0.000      0.866
 C2   C3 #7      C3B   30   20   20    4      84.741     85.303     -0.562      0.010      1.399
 C2   C2B #8     C3B   30   30   20    7      90.416     93.909     -3.493      0.326      1.191
 C2   C2B #8     C1B   30   30    2    1     137.756    132.225      5.531      0.484      0.751
 C3B  C2B #8     C1B   20   30    2    0     131.826    132.187     -0.361      0.002      0.727
 C3   C3B #9     C2B   20   20   30    4      84.740     85.303     -0.563      0.010      1.399
 C3   C3B #9     CL3B  20   20   12    0     114.890    118.108     -3.218      0.201      0.866
 C3   C3B #9     CL4B  20   20   12    0     118.173    118.108      0.065      0.000      0.866
 C2B  C3B #9     CL3B  30   20   12    0     118.334    120.399     -2.065      0.084      0.887
 C2B  C3B #9     CL4B  30   20   12    0     112.082    120.399     -8.317      1.423      0.887
 CL3B C3B #9     CL4B  12   20   12    0     107.644    117.603     -9.959      2.372      1.020
 C2B  C1B #10    CL1B  30    2   12    0     121.989    122.753     -0.764      0.011      0.892
 C2B  C1B #10    CL2B  30    2   12    0     123.968    122.753      1.215      0.029      0.892
 CL1B C1B #10    CL2B  12    2   12    0     114.003    119.105     -5.102      0.598      1.012

     TOTAL ANGLE STRAIN ENERGY =    11.0820


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #5      CL2   12    2   12    0     114.000     -5.105      0.019     -0.120      0.500
 CL2  C1 #5      CL1   12    2   12    0     114.000     -5.105      0.012     -0.077      0.500
 CL1  C1 #5      C2    12    2   30    0     121.987     -0.766      0.019     -0.018      0.500
 C2   C1 #5      CL1   30    2   12    0     121.987     -0.766      0.013     -0.007      0.300
 CL2  C1 #5      C2    12    2   30    0     123.973      1.220      0.012      0.019      0.500
 C2   C1 #5      CL2   30    2   12    0     123.973      1.220      0.013      0.012      0.300
 C1   C2 #6      C3     2   30   20    0     131.829     -0.358      0.013     -0.003      0.300
 C3   C2 #6      C1    20   30    2    0     131.829     -0.358      0.040     -0.011      0.300
 C1   C2 #6      C2B    2   30   30    2     137.753      5.528      0.013      0.054      0.300
 C2B  C2 #6      C1    30   30    2    2     137.753      5.528      0.016      0.066      0.300
 C3   C2 #6      C2B   20   30   30   10      90.416     -3.493      0.040     -0.106      0.300
 C2B  C2 #6      C3    30   30   20   10      90.416     -3.493      0.016     -0.042      0.300
 CL3  C3 #7      CL4   12   20   12    0     107.645     -9.958      0.079     -0.987      0.500
 CL4  C3 #7      CL3   12   20   12    0     107.645     -9.958      0.108     -1.347      0.500
 CL3  C3 #7      C2    12   20   30    0     118.334     -2.065      0.079     -0.205      0.500
 C2   C3 #7      CL3   30   20   12    0     118.334     -2.065      0.040     -0.063      0.300
 CL3  C3 #7      C3B   12   20   20    0     114.889     -3.219      0.079     -0.198      0.310
 CL4  C3 #7      C2    12   20   30    0     112.082     -8.317      0.108     -1.125      0.500
 C2   C3 #7      CL4   30   20   12    0     112.082     -8.317      0.040     -0.253      0.300
 CL4  C3 #7      C3B   12   20   20    0     118.172      0.064      0.108      0.005      0.310
 C2   C3 #7      C3B   30   20   20    4      84.741     -0.562      0.040     -0.030      0.529
 C3B  C3 #7      C2    20   20   30    4      84.741     -0.562      0.078     -0.037      0.340
 C2   C2B #8     C3B   30   30   20   10      90.416     -3.493      0.016     -0.042      0.300
 C3B  C2B #8     C2    20   30   30   10      90.416     -3.493      0.040     -0.106      0.300
 C2   C2B #8     C1B   30   30    2    2     137.756      5.531      0.016      0.066      0.300
 C1B  C2B #8     C2     2   30   30    2     137.756      5.531      0.013      0.054      0.300
 C3B  C2B #8     C1B   20   30    2    0     131.826     -0.361      0.040     -0.011      0.300
 C1B  C2B #8     C3B    2   30   20    0     131.826     -0.361      0.013     -0.004      0.300
 C3   C3B #9     C2B   20   20   30    4      84.740     -0.563      0.078     -0.037      0.340
 C2B  C3B #9     C3    30   20   20    4      84.740     -0.563      0.040     -0.030      0.529
 CL3B C3B #9     C3    12   20   20    0     114.890     -3.218      0.079     -0.198      0.310
 CL4B C3B #9     C3    12   20   20    0     118.173      0.065      0.108      0.005      0.310
 C2B  C3B #9     CL3B  30   20   12    0     118.334     -2.065      0.040     -0.063      0.300
 CL3B C3B #9     C2B   12   20   30    0     118.334     -2.065      0.079     -0.205      0.500
 C2B  C3B #9     CL4B  30   20   12    0     112.082     -8.317      0.040     -0.253      0.300
 CL4B C3B #9     C2B   12   20   30    0     112.082     -8.317      0.108     -1.125      0.500
 CL3B C3B #9     CL4B  12   20   12    0     107.644     -9.959      0.079     -0.987      0.500
 CL4B C3B #9     CL3B  12   20   12    0     107.644     -9.959      0.108     -1.347      0.500
 C2B  C1B #10    CL1B  30    2   12    0     121.989     -0.764      0.013     -0.007      0.300
 CL1B C1B #10    C2B   12    2   30    0     121.989     -0.764      0.019     -0.018      0.500
 C2B  C1B #10    CL2B  30    2   12    0     123.968      1.215      0.013      0.012      0.300
 CL2B C1B #10    C2B   12    2   30    0     123.968      1.215      0.012      0.018      0.500
 CL1B C1B #10    CL2B  12    2   12    0     114.003     -5.102      0.019     -0.120      0.500
 CL2B C1B #10    CL1B  12    2   12    0     114.003     -5.102      0.012     -0.077      0.500

     TOTAL STRETCH-BEND STRAIN ENERGY =    -8.9474


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   CL2  C2 #6         12  2 12 30         1.896       0.002      0.020
 CL1  C1   C2   CL2 #2        12  2 30 12        -2.042       0.002      0.020
 CL2  C1   C2   CL1 #1        12  2 30 12         2.088       0.002      0.020
 C1   C2   C3   C2B #8         2 30 20 30        -0.482       0.000      0.010
 C1   C2   C2B  C3 #7          2 30 30 20         0.534       0.000      0.010
 C3   C2   C2B  C1 #5         20 30 30  2        -0.359       0.000      0.010
 C2   C2B  C3B  C1B #10       30 30 20  2         0.360       0.000      0.010
 C2   C2B  C1B  C3B #9        30 30  2 20        -0.536       0.000      0.010
 C3B  C2B  C1B  C2 #6         20 30  2 30         0.483       0.000      0.010
 C2B  C1B  CL1B CL2B #14      30  2 12 12         2.039       0.002      0.020
 C2B  C1B  CL2B CL1B #13      30  2 12 12        -2.085       0.002      0.020
 CL1B C1B  CL2B C2B #8        12  2 12 30         1.893       0.002      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0109


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #5      C2 #6      C3       12   2  30  20     0       4.779     0.083   0.000  12.000   0.000
 CL1  C1 #5      C2 #6      C2B      12   2  30  30     0    -175.938     0.060   0.000  12.000   0.000
 CL2  C1 #5      C2 #6      C3       12   2  30  20     0    -172.759     0.191   0.000  12.000   0.000
 CL2  C1 #5      C2 #6      C2B      12   2  30  30     0       6.525     0.155   0.000  12.000   0.000
 CL3  C3 #7      C2 #6      C1       12  20  30   2     0      40.581     0.000   0.000   0.000   0.000
 CL3  C3 #7      C2 #6      C2B      12  20  30  30     2    -138.937     0.000   0.000   0.000   0.000
 CL3  C3 #7      C3B #9     C2B      12  20  20  30     0     140.744     0.147   0.000   0.000   0.200
 CL3  C3 #7      C3B #9     CL3B     12  20  20  12     0    -100.394     0.152   0.000   0.000   0.200
 CL3  C3 #7      C3B #9     CL4B     12  20  20  12     0      28.475     0.108   0.000   0.000   0.200
 CL4  C3 #7      C2 #6      C1       12  20  30   2     0     -85.603     0.000   0.000   0.000   0.000
 CL4  C3 #7      C2 #6      C2B      12  20  30  30     2      94.879     0.000   0.000   0.000   0.000
 CL4  C3 #7      C3B #9     C2B      12  20  20  30     0     -90.387     0.102   0.000   0.000   0.200
 CL4  C3 #7      C3B #9     CL3B     12  20  20  12     0      28.475     0.108   0.000   0.000   0.200
 CL4  C3 #7      C3B #9     CL4B     12  20  20  12     0     157.344     0.062   0.000   0.000   0.200
 C1   C2 #6      C3 #7      C3B       2  30  20  20     0     156.083     0.000   0.000   0.000   0.000
 C1   C2 #6      C2B #8     C3B       2  30  30  20     1    -155.229     0.316   0.000   1.800   0.000
 C1   C2 #6      C2B #8     C1B       2  30  30   2     1      25.307     0.329   0.000   1.800   0.000
 C2   C3 #7      C3B #9     C2B      30  20  20  30     4      21.882     0.000   0.000   0.000   0.000
 C2   C3 #7      C3B #9     CL3B     30  20  20  12     0     140.744     0.147   0.000   0.000   0.200
 C2   C3 #7      C3B #9     CL4B     30  20  20  12     0     -90.387     0.102   0.000   0.000   0.200
 C2   C2B #8     C3B #9     C3       30  30  20  20     4     -23.435     0.000   0.000   0.000   0.000
 C2   C2B #8     C3B #9     CL3B     30  30  20  12     2    -138.937     0.000   0.000   0.000   0.000
 C2   C2B #8     C3B #9     CL4B     30  30  20  12     2      94.880     0.000   0.000   0.000   0.000
 C2   C2B #8     C1B #10    CL1B     30  30   2  12     0    -175.937     0.060   0.000  12.000   0.000
 C2   C2B #8     C1B #10    CL2B     30  30   2  12     0       6.521     0.155   0.000  12.000   0.000
 C3   C2 #6      C2B #8     C3B      20  30  30  20     4      24.237     0.303   0.000   1.800   0.000
 C3   C2 #6      C2B #8     C1B      20  30  30   2     1    -155.227     0.316   0.000   1.800   0.000
 C3   C3B #9     C2B #8     C1B      20  20  30   2     0     156.081     0.000   0.000   0.000   0.000
 C2B  C2 #6      C3 #7      C3B      30  30  20  20     4     -23.435     0.000   0.000   0.000   0.000
 C3B  C2B #8     C1B #10    CL1B     20  30   2  12     0       4.782     0.083   0.000  12.000   0.000
 C3B  C2B #8     C1B #10    CL2B     20  30   2  12     0    -172.760     0.191   0.000  12.000   0.000
 C1B  C2B #8     C3B #9     CL3B      2  30  20  12     0      40.580     0.000   0.000   0.000   0.000
 C1B  C2B #8     C3B #9     CL4B      2  30  20  12     0     -85.603     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.1699


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.389     6.692    34.991   -28.298    10.718     0.978

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL3 #3     CL1 #1      3.387    0.833    2.711   -1.878    3.922  4.089  0.276 
 CL3 #3     CL2 #2      5.114   -0.112    0.014   -0.127    2.611  4.089  0.276 
 CL4 #4     CL1 #1      4.007   -0.273    0.357   -0.630    3.323  4.089  0.276 
 CL4 #4     CL2 #2      5.247   -0.097    0.010   -0.107    2.545  4.089  0.276 
 C1 #5      CL3 #3      3.481    0.293    1.138   -0.845   -6.362  4.142  0.136 
 C1 #5      CL4 #4      3.685   -0.001    0.584   -0.585   -6.014  4.142  0.136 
 C3 #7      CL1 #1      3.314    0.447    1.396   -0.948   -7.441  4.017  0.136 
 C3 #7      CL2 #2      4.226   -0.124    0.071   -0.195   -5.855  4.017  0.136 
 C2B #8     CL1 #1      4.134   -0.136    0.140   -0.276    1.408  4.142  0.136 
 C2B #8     CL2 #2      3.415    0.457    1.413   -0.956    1.700  4.142  0.136 
 C2B #8     CL3 #3      3.751   -0.050    0.471   -0.521    3.211  4.142  0.136 
 C2B #8     CL4 #4      3.251    1.113    2.427   -1.314    3.698  4.142  0.136 
 C3B #9     CL1 #1      4.575   -0.091    0.025   -0.116   -7.218  4.017  0.136 
 C3B #9     CL2 #2      4.608   -0.088    0.023   -0.110   -7.167  4.017  0.136 
 C3B #9     C1 #5       3.428    0.139    0.548   -0.409   15.990  4.075  0.067 
 C1B #10    CL2 #2      3.701   -0.015    0.553   -0.568   -3.854  4.142  0.136 
 C1B #10    CL4 #4      4.237   -0.133    0.102   -0.235   -6.986  4.142  0.136 
 C1B #10    C1 #5       3.456    0.228    0.704   -0.476    6.870  4.193  0.068 
 C1B #10    C3 #7       3.428    0.139    0.548   -0.409   15.989  4.075  0.067 
 CL3B #11   CL3 #3      4.049   -0.276    0.313   -0.589    5.110  4.089  0.276 
 CL3B #11   CL4 #4      3.351    1.045    3.057   -2.012    6.158  4.089  0.276 
 CL3B #11   C2 #6       3.751   -0.050    0.471   -0.521    3.211  4.142  0.136 
 CL3B #11   C1B #10     3.481    0.293    1.138   -0.845   -6.362  4.142  0.136 
 CL4B #12   CL2 #2      5.144   -0.108    0.013   -0.122    2.596  4.089  0.276 
 CL4B #12   CL3 #3      3.351    1.045    3.056   -2.012    6.158  4.089  0.276 
 CL4B #12   CL4 #4      4.648   -0.186    0.052   -0.238    4.458  4.089  0.276 
 CL4B #12   C1 #5       4.237   -0.133    0.102   -0.235   -6.986  4.142  0.136 
 CL4B #12   C2 #6       3.251    1.113    2.427   -1.314    3.698  4.142  0.136 
 CL4B #12   C1B #10     3.685   -0.001    0.584   -0.585   -6.014  4.142  0.136 
 CL1B #13   C2 #6       4.134   -0.136    0.140   -0.276    1.408  4.142  0.136 
 CL1B #13   C3 #7       4.575   -0.091    0.025   -0.116   -7.218  4.017  0.136 
 CL1B #13   C3B #9      3.314    0.447    1.396   -0.948   -7.441  4.017  0.136 
 CL1B #13   CL3B #11    3.387    0.833    2.711   -1.878    3.922  4.089  0.276 
 CL1B #13   CL4B #12    4.007   -0.273    0.357   -0.630    3.323  4.089  0.276 
 CL2B #14   CL2 #2      3.290    1.480    3.744   -2.264    1.948  4.089  0.276 
 CL2B #14   CL4 #4      5.144   -0.108    0.013   -0.122    2.596  4.089  0.276 
 CL2B #14   C1 #5       3.701   -0.015    0.553   -0.568   -3.854  4.142  0.136 
 CL2B #14   C2 #6       3.415    0.457    1.413   -0.956    1.700  4.142  0.136 
 CL2B #14   C3 #7       4.608   -0.088    0.023   -0.110   -7.167  4.017  0.136 
 CL2B #14   C3B #9      4.226   -0.124    0.071   -0.195   -5.855  4.017  0.136 
 CL2B #14   CL3B #11    5.114   -0.112    0.014   -0.127    2.611  4.089  0.276 
 CL2B #14   CL4B #12    5.247   -0.097    0.010   -0.107    2.545  4.089  0.276 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAMMAV

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON DICOORD N           5
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND          11          10
  EXOCYCLIC MULT BOND           6           7
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        16    O1 #3        32    O2 #4        32
 N1 #5        62    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12        3
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   S2 #2       S=C    O1 #3       O2S    O2 #4       O2S 
 N1 #5       NM     C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      C=S 
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.849    S2 #2     -0.380    O1 #3     -0.650    O2 #4     -0.650
 N1 #5     -0.320    C1 #6     -0.009    C2 #7     -0.150    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11     0.086    C7 #12     0.074
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 N1 #5     -1.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.27017
 
 Bond Stretching          2.48401
 Angle Bending           17.98876
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.45923
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -3.38497
     Total Torsion       -3.38497
 Nonbonded
     vdW Repulsion       31.38574
     vdW Attraction     -16.63734
     Net vdW             14.74840
 Electrostatic           14.89320
 
     RMS gradient =  3.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18   32     0      1.459    1.450    0.009     0.060    10.748
 S1 #1      O2 #4         18   32     0      1.459    1.450    0.009     0.060    10.748
 S1 #1      N1 #5         18   62     0      1.603    1.570    0.033     0.404     5.510
 S1 #1      C1 #6         18   37     0      1.746    1.770   -0.024     0.142     3.281
 S2 #2      C7 #12        16    3     0      1.682    1.665    0.017     0.101     4.735
 N1 #5      C7 #12        62    3     0      1.349    1.322    0.027     0.376     7.568
 C1 #6      C2 #7         37   37     0      1.380    1.374    0.006     0.013     5.573
 C1 #6      C6 #11        37   37     0      1.380    1.374    0.006     0.013     5.573
 C2 #7      C3 #8         37   37     0      1.394    1.374    0.020     0.155     5.573
 C2 #7      H2 #13        37    5     0      1.083    1.084   -0.001     0.000     5.306
 C3 #8      C4 #9         37   37     0      1.408    1.374    0.034     0.437     5.573
 C3 #8      H3 #14        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #9      C5 #10        37   37     0      1.403    1.374    0.029     0.324     5.573
 C4 #9      H4 #15        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #10     C6 #11        37   37     0      1.387    1.374    0.013     0.071     5.573
 C5 #10     H5 #16        37    5     0      1.084    1.084    0.000     0.000     5.306
 C6 #11     C7 #12        37    3     1      1.490    1.457    0.033     0.322     4.488

      TOTAL BOND STRAIN ENERGY =     2.4840


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     116.202    120.924     -4.722      0.792      1.569
 O1   S1 #1      N1    32   18   62    0     116.317    121.426     -5.109      0.786      1.326
 O1   S1 #1      C1    32   18   37    0     103.154    105.280     -2.126      0.150      1.497
 O2   S1 #1      N1    32   18   62    0     116.317    121.426     -5.109      0.786      1.326
 O2   S1 #1      C1    32   18   37    0     103.154    105.280     -2.126      0.150      1.497
 N1   S1 #1      C1    62   18   37    0      97.456    110.665    -13.209      4.921      1.178
 S1   N1 #5      C7    18   62    3    0     111.008    111.144     -0.136      0.001      1.311
 S1   C1 #6      C2    18   37   37    0     128.441    113.991     14.450      4.235      1.029
 S1   C1 #6      C6    18   37   37    0     107.194    113.991     -6.797      1.092      1.029
 C2   C1 #6      C6    37   37   37    0     124.365    119.977      4.388      0.274      0.669
 C1   C2 #7      C3    37   37   37    0     116.759    119.977     -3.218      0.155      0.669
 C1   C2 #7      H2    37   37    5    0     120.485    120.571     -0.086      0.000      0.563
 C3   C2 #7      H2    37   37    5    0     122.756    120.571      2.185      0.058      0.563
 C2   C3 #8      C4    37   37   37    0     120.388    119.977      0.411      0.002      0.669
 C2   C3 #8      H3    37   37    5    0     119.702    120.571     -0.869      0.009      0.563
 C4   C3 #8      H3    37   37    5    0     119.909    120.571     -0.662      0.005      0.563
 C3   C4 #9      C5    37   37   37    0     120.914    119.977      0.937      0.013      0.669
 C3   C4 #9      H4    37   37    5    0     119.601    120.571     -0.970      0.012      0.563
 C5   C4 #9      H4    37   37    5    0     119.485    120.571     -1.086      0.015      0.563
 C4   C5 #10     C6    37   37   37    0     118.476    119.977     -1.501      0.033      0.669
 C4   C5 #10     H5    37   37    5    0     120.412    120.571     -0.159      0.000      0.563
 C6   C5 #10     H5    37   37    5    0     121.112    120.571      0.541      0.004      0.563
 C1   C6 #11     C5    37   37   37    0     119.098    119.977     -0.879      0.011      0.669
 C1   C6 #11     C7    37   37    3    1     110.669    114.475     -3.806      0.260      0.798
 C5   C6 #11     C7    37   37    3    1     130.233    114.475     15.758      3.866      0.798
 S2   C7 #12     N1    16    3   62    0     122.841    126.347     -3.506      0.266      0.963
 S2   C7 #12     C6    16    3   37    1     123.486    121.415      2.071      0.087      0.934
 N1   C7 #12     C6    62    3   37    1     113.673    114.132     -0.459      0.005      1.085

     TOTAL ANGLE STRAIN ENERGY =    17.9888


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     116.202     -4.722      0.009     -0.043      0.404
 O2   S1 #1      O1    32   18   32    0     116.202     -4.722      0.009     -0.043      0.404
 O1   S1 #1      N1    32   18   62    0     116.317     -5.109      0.009     -0.034      0.300
 N1   S1 #1      O1    62   18   32    0     116.317     -5.109      0.033     -0.127      0.300
 O1   S1 #1      C1    32   18   37    0     103.154     -2.126      0.009     -0.014      0.300
 C1   S1 #1      O1    37   18   32    0     103.154     -2.126     -0.024      0.038      0.300
 O2   S1 #1      N1    32   18   62    0     116.317     -5.109      0.009     -0.034      0.300
 N1   S1 #1      O2    62   18   32    0     116.317     -5.109      0.033     -0.127      0.300
 O2   S1 #1      C1    32   18   37    0     103.154     -2.126      0.009     -0.014      0.300
 C1   S1 #1      O2    37   18   32    0     103.154     -2.126     -0.024      0.038      0.300
 N1   S1 #1      C1    62   18   37    0      97.456    -13.209      0.033     -0.328      0.300
 C1   S1 #1      N1    37   18   62    0      97.456    -13.209     -0.024      0.238      0.300
 S1   N1 #5      C7    18   62    3    0     111.008     -0.136      0.033     -0.006      0.500
 C7   N1 #5      S1     3   62   18    0     111.008     -0.136      0.027     -0.003      0.300
 S1   C1 #6      C2    18   37   37    0     128.441     14.450     -0.024     -0.434      0.500
 C2   C1 #6      S1    37   37   18    0     128.441     14.450      0.006      0.063      0.300
 S1   C1 #6      C6    18   37   37    0     107.194     -6.797     -0.024      0.204      0.500
 C6   C1 #6      S1    37   37   18    0     107.194     -6.797      0.006     -0.029      0.300
 C2   C1 #6      C6    37   37   37    0     124.365      4.388      0.006     -0.026     -0.411
 C6   C1 #6      C2    37   37   37    0     124.365      4.388      0.006     -0.026     -0.411
 C1   C2 #7      C3    37   37   37    0     116.759     -3.218      0.006      0.019     -0.411
 C3   C2 #7      C1    37   37   37    0     116.759     -3.218      0.020      0.067     -0.411
 C1   C2 #7      H2    37   37    5    0     120.485     -0.086      0.006      0.000      0.250
 H2   C2 #7      C1     5   37   37    0     120.485     -0.086     -0.001      0.000      0.279
 C3   C2 #7      H2    37   37    5    0     122.756      2.185      0.020      0.028      0.250
 H2   C2 #7      C3     5   37   37    0     122.756      2.185     -0.001     -0.001      0.279
 C2   C3 #8      C4    37   37   37    0     120.388      0.411      0.020     -0.009     -0.411
 C4   C3 #8      C2    37   37   37    0     120.388      0.411      0.034     -0.014     -0.411
 C2   C3 #8      H3    37   37    5    0     119.702     -0.869      0.020     -0.011      0.250
 H3   C3 #8      C2     5   37   37    0     119.702     -0.869      0.002     -0.001      0.279
 C4   C3 #8      H3    37   37    5    0     119.909     -0.662      0.034     -0.014      0.250
 H3   C3 #8      C4     5   37   37    0     119.909     -0.662      0.002     -0.001      0.279
 C3   C4 #9      C5    37   37   37    0     120.914      0.937      0.034     -0.033     -0.411
 C5   C4 #9      C3    37   37   37    0     120.914      0.937      0.029     -0.028     -0.411
 C3   C4 #9      H4    37   37    5    0     119.601     -0.970      0.034     -0.021      0.250
 H4   C4 #9      C3     5   37   37    0     119.601     -0.970      0.003     -0.002      0.279
 C5   C4 #9      H4    37   37    5    0     119.485     -1.086      0.029     -0.020      0.250
 H4   C4 #9      C5     5   37   37    0     119.485     -1.086      0.003     -0.002      0.279
 C4   C5 #10     C6    37   37   37    0     118.476     -1.501      0.029      0.045     -0.411
 C6   C5 #10     C4    37   37   37    0     118.476     -1.501      0.013      0.021     -0.411
 C4   C5 #10     H5    37   37    5    0     120.412     -0.159      0.029     -0.003      0.250
 H5   C5 #10     C4     5   37   37    0     120.412     -0.159      0.000      0.000      0.279
 C6   C5 #10     H5    37   37    5    0     121.112      0.541      0.013      0.005      0.250
 H5   C5 #10     C6     5   37   37    0     121.112      0.541      0.000      0.000      0.279
 C1   C6 #11     C5    37   37   37    0     119.098     -0.879      0.006      0.005     -0.411
 C5   C6 #11     C1    37   37   37    0     119.098     -0.879      0.013      0.012     -0.411
 C1   C6 #11     C7    37   37    3    1     110.669     -3.806      0.006     -0.012      0.217
 C7   C6 #11     C1     3   37   37    1     110.669     -3.806      0.033     -0.056      0.179
 C5   C6 #11     C7    37   37    3    1     130.233     15.758      0.013      0.116      0.217
 C7   C6 #11     C5     3   37   37    1     130.233     15.758      0.033      0.231      0.179
 S2   C7 #12     N1    16    3   62    0     122.841     -3.506      0.017     -0.077      0.500
 N1   C7 #12     S2    62    3   16    0     122.841     -3.506      0.027     -0.071      0.300
 S2   C7 #12     C6    16    3   37    2     123.486      2.071      0.017      0.046      0.500
 C6   C7 #12     S2    37    3   16    2     123.486      2.071      0.033      0.051      0.300
 N1   C7 #12     C6    62    3   37    1     113.673     -0.459      0.027     -0.009      0.300
 C6   C7 #12     N1    37    3   62    1     113.673     -0.459      0.033     -0.011      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4592


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C6 #11        18 37 37 37         0.000       0.000      0.035
 S1   C1   C6   C2 #7         18 37 37 37         0.000       0.000      0.035
 C2   C1   C6   S1 #1         37 37 37 18         0.000       0.000      0.035
 C1   C2   C3   H2 #13        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #8         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #6         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #14        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #9         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #7         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #8         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #16        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #9         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   C7 #12        37 37 37  3         0.000       0.000      0.027
 C1   C6   C7   C5 #10        37 37  3 37         0.000       0.000      0.027
 C5   C6   C7   C1 #6         37 37  3 37         0.000       0.000      0.027
 S2   C7   N1   C6 #11        16  3 62 37         0.000       0.000      0.130
 S2   C7   C6   N1 #5         16  3 37 62         0.000       0.000      0.130
 N1   C7   C6   S2 #2         62  3 37 16         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #5      C7 #12     S2       18  62   3  16     0     180.000     0.000   0.000   3.600   0.000
 S1   N1 #5      C7 #12     C6       18  62   3  37     2       0.000     0.000   0.000   3.600   0.000
 S1   C1 #6      C2 #7      C3       18  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 S1   C1 #6      C2 #7      H2       18  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       18  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C7       18  37  37   3     0       0.000     0.000   0.000   7.000   0.000
 S2   C7 #12     C6 #11     C1       16   3  37  37     1     180.000     0.000   0.000   2.500   0.000
 S2   C7 #12     C6 #11     C5       16   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 O1   S1 #1      N1 #5      C7       32  18  62   3     0     108.710     0.458   0.000   0.000   0.500
 O1   S1 #1      C1 #6      C2       32  18  37  37     0      60.675    -0.863  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #6      C6       32  18  37  37     0    -119.325    -1.387  -0.173  -0.965  -0.610
 O2   S1 #1      N1 #5      C7       32  18  62   3     0    -108.710     0.458   0.000   0.000   0.500
 O2   S1 #1      C1 #6      C2       32  18  37  37     0     -60.675    -0.863  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #6      C6       32  18  37  37     0     119.325    -1.387  -0.173  -0.965  -0.610
 N1   S1 #1      C1 #6      C2       62  18  37  37     0    -180.000     0.000   0.000  -1.200  -0.300
 N1   S1 #1      C1 #6      C6       62  18  37  37     0       0.000    -0.300   0.000  -1.200  -0.300
 N1   C7 #12     C6 #11     C1       62   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 N1   C7 #12     C6 #11     C5       62   3  37  37     1     180.000     0.000   0.000   2.500   0.000
 C1   S1 #1      N1 #5      C7       37  18  62   3     0       0.000     0.500   0.000   0.000   0.500
 C1   C2 #7      C3 #8      C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #6      C6 #11     C7       37  37  37   3     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H2       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     C7       37  37  37   3     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C1 #6      C2 #7      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     H5        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C2 #7      C3 #8      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C3 #8      C4 #9      H4        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H4   C4 #9      C5 #10     H5        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -3.3850


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.642    14.748    31.386   -16.637    14.893     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       4.063   -0.160    0.635   -0.795  -19.536  4.391  0.240 
 O1 #3      S2 #2       4.982   -0.064    0.015   -0.079   16.302  4.287  0.106 
 O2 #4      S2 #2       4.982   -0.064    0.015   -0.079   16.302  4.287  0.106 
 C1 #6      S2 #2       3.962    0.003    0.555   -0.552    0.212  4.459  0.128 
 C2 #7      S2 #2       5.211   -0.075    0.017   -0.092    3.598  4.459  0.128 
 C2 #7      O1 #3       3.210    0.296    0.795   -0.499    7.449  3.955  0.064 
 C2 #7      O2 #4       3.210    0.296    0.795   -0.499    7.449  3.955  0.064 
 C2 #7      N1 #5       3.878   -0.050    0.176   -0.226    3.045  4.174  0.070 
 C3 #8      S1 #1       4.049   -0.133    0.157   -0.290   -7.739  4.100  0.133 
 C3 #8      O1 #3       4.477   -0.044    0.013   -0.057    7.152  3.955  0.064 
 C3 #8      O2 #4       4.477   -0.044    0.013   -0.057    7.152  3.955  0.064 
 C3 #8      N1 #5       4.811   -0.044    0.011   -0.055    3.280  4.174  0.070 
 C4 #9      S1 #1       4.453   -0.109    0.046   -0.155   -9.393  4.100  0.133 
 C4 #9      S2 #2       4.730   -0.114    0.060   -0.174    3.960  4.459  0.128 
 C4 #9      N1 #5       4.747   -0.047    0.013   -0.060    3.324  4.174  0.070 
 C4 #9      C1 #6       2.728    4.985    7.145   -2.160    0.121  4.193  0.068 
 C5 #10     S1 #1       3.861   -0.110    0.285   -0.395   -8.111  4.100  0.133 
 C5 #10     S2 #2       3.332    2.089    3.775   -1.685    4.198  4.459  0.128 
 C5 #10     N1 #5       3.720   -0.003    0.292   -0.296    3.172  4.174  0.070 
 C5 #10     C2 #7       2.834    3.449    5.144   -1.694    1.943  4.193  0.068 
 C6 #11     O1 #3       3.431    0.047    0.372   -0.325   -4.009  3.955  0.064 
 C6 #11     O2 #4       3.431    0.047    0.372   -0.325   -4.009  3.955  0.064 
 C6 #11     C3 #8       2.788    4.050    5.930   -1.879   -1.135  4.193  0.068 
 C7 #12     O1 #3       3.439   -0.017    0.256   -0.272   -3.425  3.823  0.068 
 C7 #12     O2 #4       3.439   -0.017    0.256   -0.272   -3.425  3.823  0.068 
 C7 #12     C2 #7       3.691   -0.019    0.245   -0.264   -0.737  4.095  0.067 
 C7 #12     C3 #8       4.258   -0.063    0.040   -0.104   -0.853  4.095  0.067 
 C7 #12     C4 #9       3.838   -0.053    0.151   -0.204   -0.709  4.095  0.067 
 H2 #13     S1 #1       3.046    0.132    0.479   -0.347   10.246  3.643  0.054 
 H2 #13     O1 #3       3.157   -0.027    0.078   -0.105  -10.096  3.368  0.034 
 H2 #13     O2 #4       3.157   -0.027    0.078   -0.105  -10.096  3.368  0.034 
 H2 #13     C4 #9       3.431   -0.008    0.086   -0.095   -1.610  3.793  0.025 
 H2 #13     C5 #10      3.917   -0.024    0.016   -0.040   -1.883  3.793  0.025 
 H2 #13     C6 #11      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H3 #14     C1 #6       3.355    0.003    0.113   -0.109   -0.099  3.793  0.025 
 H3 #14     C5 #10      3.426   -0.008    0.088   -0.095   -1.612  3.793  0.025 
 H3 #14     C6 #11      3.875   -0.024    0.019   -0.043    1.094  3.793  0.025 
 H3 #14     H2 #13      2.519    0.036    0.162   -0.126    2.182  2.970  0.022 
 H4 #15     C1 #6       3.814   -0.025    0.023   -0.047   -0.116  3.793  0.025 
 H4 #15     C2 #7       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #15     C6 #11      3.384   -0.002    0.102   -0.103    0.938  3.793  0.025 
 H4 #15     H3 #14      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 H5 #16     S2 #2       3.045    0.803    1.374   -0.571   -6.116  4.159  0.038 
 H5 #16     C1 #6       3.378   -0.001    0.104   -0.105   -0.098  3.793  0.025 
 H5 #16     C2 #7       3.918   -0.024    0.016   -0.040   -1.883  3.793  0.025 
 H5 #16     C3 #8       3.428   -0.008    0.087   -0.095   -1.611  3.793  0.025 
 H5 #16     C7 #12      2.917    0.153    0.381   -0.228    0.929  3.633  0.027 
 H5 #16     H4 #15      2.487    0.051    0.187   -0.137    2.209  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TANHAR

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2         2    C3 #3         2    C4 #4         4
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    N1 #11       42    N2 #12       45
 O1 #13       32    O2 #14       32    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       C=C    C3 #3       C=C    C4 #4       CSP 
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     N1 #11      NSP    N2 #12      NO2 
 O1 #13      O2N    O2 #14      O2N    H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.350    C2 #2     -0.068    C3 #3     -0.190    C4 #4      0.452
 C5 #5      0.028    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 C9 #9     -0.150    C10 #10   -0.150    N1 #11    -0.557    N2 #12     0.875
 O1 #13    -0.520    O2 #14    -0.520    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.000    N2 #12     0.000
 O1 #13     0.000    O2 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     51.35225
 
 Bond Stretching          2.71445
 Angle Bending           33.35541
 Out-of-Plane Bending     0.00280
 Stretch-Bend            -2.06211
 Bond Torsion
     Rotatable Bonds      0.44225
     Ring Bonds           0.00280
     Total Torsion        0.44505
 Nonbonded
     vdW Repulsion       35.62309
     vdW Attraction     -19.06052
     Net vdW             16.56257
 Electrostatic            0.33409
 
     RMS gradient =  2.99E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22    2     0      1.450    1.448    0.002     0.002     4.926
 C1 #1      C3 #3         22    2     0      1.453    1.448    0.005     0.010     4.926
 C1 #1      C4 #4         22    4     0      1.433    1.426    0.007     0.019     5.400
 C1 #1      N2 #12        22   45     0      1.476    1.452    0.024     0.176     4.311
 C2 #2      C3 #3          2    2     0      1.300    1.333   -0.033     0.773     9.505
 C2 #2      C5 #5          2   37     1      1.422    1.449   -0.027     0.285     5.007
 C3 #3      H1 #15         2    5     0      1.061    1.083   -0.022     0.197     5.170
 C4 #4      N1 #11         4   42     0      1.161    1.160    0.001     0.002    16.582
 C5 #5      C6 #6         37   37     0      1.399    1.374    0.025     0.240     5.573
 C5 #5      C10 #10       37   37     0      1.400    1.374    0.026     0.249     5.573
 C6 #6      C7 #7         37   37     0      1.397    1.374    0.023     0.206     5.573
 C6 #6      H2 #16        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #7      C8 #8         37   37     0      1.393    1.374    0.019     0.142     5.573
 C7 #7      H3 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #8      C9 #9         37   37     0      1.393    1.374    0.019     0.139     5.573
 C8 #8      H4 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #9      C10 #10       37   37     0      1.397    1.374    0.023     0.202     5.573
 C9 #9      H5 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #10    H6 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 N2 #12     O1 #13        45   32     0      1.239    1.233    0.006     0.022     9.420
 N2 #12     O2 #14        45   32     0      1.239    1.233    0.006     0.025     9.420

      TOTAL BOND STRAIN ENERGY =     2.7144


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     2   22    2    3      53.214     48.820      4.394      0.108      0.263
 C2   C1 #1      C4     2   22    4    0     125.557    126.957     -1.400      0.034      0.784
 C2   C1 #1      N2     2   22   45    0     117.068    116.146      0.922      0.019      1.009
 C3   C1 #1      C4     2   22    4    0     125.170    126.957     -1.787      0.056      0.784
 C3   C1 #1      N2     2   22   45    0     117.007    116.146      0.861      0.016      1.009
 C4   C1 #1      N2     4   22   45    0     109.101    112.227     -3.126      0.238      1.089
 C1   C2 #2      C3    22    2    2    3      63.522     66.165     -2.643      0.023      0.149
 C1   C2 #2      C5    22    2   37    1     145.867    124.693     21.174      6.751      0.806
 C3   C2 #2      C5     2    2   37    1     150.611    117.508     33.103     11.045      0.598
 C1   C3 #3      C2    22    2    2    3      63.264     66.165     -2.901      0.028      0.149
 C1   C3 #3      H1    22    2    5    0     146.158    120.000     26.158      6.547      0.534
 C2   C3 #3      H1     2    2    5    0     150.579    121.004     29.575      8.140      0.535
 C1   C4 #4      N1    22    4   42    0     178.797    180.000     -1.203      0.015      0.472
 C2   C5 #5      C6     2   37   37    1     120.700    119.695      1.005      0.016      0.712
 C2   C5 #5      C10    2   37   37    1     120.227    119.695      0.532      0.004      0.712
 C6   C5 #5      C10   37   37   37    0     119.074    119.977     -0.903      0.012      0.669
 C5   C6 #6      C7    37   37   37    0     120.403    119.977      0.426      0.003      0.669
 C5   C6 #6      H2    37   37    5    0     121.169    120.571      0.598      0.004      0.563
 C7   C6 #6      H2    37   37    5    0     118.426    120.571     -2.145      0.058      0.563
 C6   C7 #7      C8    37   37   37    0     120.117    119.977      0.140      0.000      0.669
 C6   C7 #7      H3    37   37    5    0     119.920    120.571     -0.651      0.005      0.563
 C8   C7 #7      H3    37   37    5    0     119.962    120.571     -0.609      0.005      0.563
 C7   C8 #8      C9    37   37   37    0     119.882    119.977     -0.095      0.000      0.669
 C7   C8 #8      H4    37   37    5    0     120.035    120.571     -0.536      0.004      0.563
 C9   C8 #8      H4    37   37    5    0     120.083    120.571     -0.488      0.003      0.563
 C8   C9 #9      C10   37   37   37    0     120.037    119.977      0.060      0.000      0.669
 C8   C9 #9      H5    37   37    5    0     119.956    120.571     -0.615      0.005      0.563
 C10  C9 #9      H5    37   37    5    0     120.007    120.571     -0.564      0.004      0.563
 C5   C10 #10    C9    37   37   37    0     120.486    119.977      0.509      0.004      0.669
 C5   C10 #10    H6    37   37    5    0     120.734    120.571      0.163      0.000      0.563
 C9   C10 #10    H6    37   37    5    0     118.780    120.571     -1.791      0.040      0.563
 C1   N2 #12     O1    22   45   32    0     117.146    117.503     -0.357      0.004      1.293
 C1   N2 #12     O2    22   45   32    0     117.017    117.503     -0.486      0.007      1.293
 O1   N2 #12     O2    32   45   32    0     125.835    128.036     -2.201      0.158      1.467

     TOTAL ANGLE STRAIN ENERGY =    33.3554


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3     2   22    2    5      53.214      4.394      0.002      0.007      0.300
 C3   C1 #1      C2     2   22    2    5      53.214      4.394      0.005      0.018      0.300
 C2   C1 #1      C4     2   22    4    0     125.557     -1.400      0.002     -0.002      0.300
 C4   C1 #1      C2     4   22    2    0     125.557     -1.400      0.007     -0.007      0.300
 C2   C1 #1      N2     2   22   45    0     117.068      0.922      0.002      0.002      0.300
 N2   C1 #1      C2    45   22    2    0     117.068      0.922      0.024      0.017      0.300
 C3   C1 #1      C4     2   22    4    0     125.170     -1.787      0.005     -0.007      0.300
 C4   C1 #1      C3     4   22    2    0     125.170     -1.787      0.007     -0.009      0.300
 C3   C1 #1      N2     2   22   45    0     117.007      0.861      0.005      0.004      0.300
 N2   C1 #1      C3    45   22    2    0     117.007      0.861      0.024      0.016      0.300
 C4   C1 #1      N2     4   22   45    0     109.101     -3.126      0.007     -0.016      0.300
 N2   C1 #1      C4    45   22    4    0     109.101     -3.126      0.024     -0.057      0.300
 C1   C2 #2      C3    22    2    2    5      63.522     -2.643      0.002     -0.004      0.300
 C3   C2 #2      C1     2    2   22    5      63.522     -2.643     -0.033      0.065      0.300
 C1   C2 #2      C5    22    2   37    2     145.867     21.174      0.002      0.035      0.300
 C5   C2 #2      C1    37    2   22    2     145.867     21.174     -0.027     -0.437      0.300
 C3   C2 #2      C5     2    2   37    2     150.611     33.103     -0.033     -0.387      0.143
 C5   C2 #2      C3    37    2    2    2     150.611     33.103     -0.027     -0.392      0.172
 C1   C3 #3      C2    22    2    2    5      63.264     -2.901      0.005     -0.012      0.300
 C2   C3 #3      C1     2    2   22    5      63.264     -2.901     -0.033      0.071      0.300
 C1   C3 #3      H1    22    2    5    0     146.158     26.158      0.005      0.108      0.300
 H1   C3 #3      C1     5    2   22    0     146.158     26.158     -0.022     -0.148      0.100
 C2   C3 #3      H1     2    2    5    0     150.579     29.575     -0.033     -0.500      0.207
 H1   C3 #3      C2     5    2    2    0     150.579     29.575     -0.022     -0.262      0.157
 C2   C5 #5      C6     2   37   37    1     120.700      1.005     -0.027     -0.022      0.321
 C6   C5 #5      C2    37   37    2    1     120.700      1.005      0.025      0.015      0.235
 C2   C5 #5      C10    2   37   37    1     120.227      0.532     -0.027     -0.012      0.321
 C10  C5 #5      C2    37   37    2    1     120.227      0.532      0.026      0.008      0.235
 C6   C5 #5      C10   37   37   37    0     119.074     -0.903      0.025      0.023     -0.411
 C10  C5 #5      C6    37   37   37    0     119.074     -0.903      0.026      0.024     -0.411
 C5   C6 #6      C7    37   37   37    0     120.403      0.426      0.025     -0.011     -0.411
 C7   C6 #6      C5    37   37   37    0     120.403      0.426      0.023     -0.010     -0.411
 C5   C6 #6      H2    37   37    5    0     121.169      0.598      0.025      0.009      0.250
 H2   C6 #6      C5     5   37   37    0     121.169      0.598      0.004      0.002      0.279
 C7   C6 #6      H2    37   37    5    0     118.426     -2.145      0.023     -0.031      0.250
 H2   C6 #6      C7     5   37   37    0     118.426     -2.145      0.004     -0.006      0.279
 C6   C7 #7      C8    37   37   37    0     120.117      0.140      0.023     -0.003     -0.411
 C8   C7 #7      C6    37   37   37    0     120.117      0.140      0.019     -0.003     -0.411
 C6   C7 #7      H3    37   37    5    0     119.920     -0.651      0.023     -0.009      0.250
 H3   C7 #7      C6     5   37   37    0     119.920     -0.651      0.003     -0.002      0.279
 C8   C7 #7      H3    37   37    5    0     119.962     -0.609      0.019     -0.007      0.250
 H3   C7 #7      C8     5   37   37    0     119.962     -0.609      0.003     -0.001      0.279
 C7   C8 #8      C9    37   37   37    0     119.882     -0.095      0.019      0.002     -0.411
 C9   C8 #8      C7    37   37   37    0     119.882     -0.095      0.019      0.002     -0.411
 C7   C8 #8      H4    37   37    5    0     120.035     -0.536      0.019     -0.006      0.250
 H4   C8 #8      C7     5   37   37    0     120.035     -0.536      0.003     -0.001      0.279
 C9   C8 #8      H4    37   37    5    0     120.083     -0.488      0.019     -0.006      0.250
 H4   C8 #8      C9     5   37   37    0     120.083     -0.488      0.003     -0.001      0.279
 C8   C9 #9      C10   37   37   37    0     120.037      0.060      0.019     -0.001     -0.411
 C10  C9 #9      C8    37   37   37    0     120.037      0.060      0.023     -0.001     -0.411
 C8   C9 #9      H5    37   37    5    0     119.956     -0.615      0.019     -0.007      0.250
 H5   C9 #9      C8     5   37   37    0     119.956     -0.615      0.003     -0.001      0.279
 C10  C9 #9      H5    37   37    5    0     120.007     -0.564      0.023     -0.008      0.250
 H5   C9 #9      C10    5   37   37    0     120.007     -0.564      0.003     -0.001      0.279
 C5   C10 #10    C9    37   37   37    0     120.486      0.509      0.026     -0.013     -0.411
 C9   C10 #10    C5    37   37   37    0     120.486      0.509      0.023     -0.012     -0.411
 C5   C10 #10    H6    37   37    5    0     120.734      0.163      0.026      0.003      0.250
 H6   C10 #10    C5     5   37   37    0     120.734      0.163      0.004      0.000      0.279
 C9   C10 #10    H6    37   37    5    0     118.780     -1.791      0.023     -0.026      0.250
 H6   C10 #10    C9     5   37   37    0     118.780     -1.791      0.004     -0.005      0.279
 C1   N2 #12     O1    22   45   32    0     117.146     -0.357      0.024     -0.007      0.300
 O1   N2 #12     C1    32   45   22    0     117.146     -0.357      0.006     -0.002      0.300
 C1   N2 #12     O2    22   45   32    0     117.017     -0.486      0.024     -0.009      0.300
 O2   N2 #12     C1    32   45   22    0     117.017     -0.486      0.006     -0.002      0.300
 O1   N2 #12     O2    32   45   32    0     125.835     -2.201      0.006     -0.010      0.300
 O2   N2 #12     O1    32   45   32    0     125.835     -2.201      0.006     -0.010      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.0621


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   C5 #5         22  2  2 37        -0.131       0.000      0.020
 C1   C2   C5   C3 #3         22  2 37  2         0.209       0.000      0.020
 C3   C2   C5   C1 #1          2  2 37 22        -0.239       0.000      0.020
 C1   C3   C2   H1 #15        22  2  2  5        -0.071       0.000      0.020
 C1   C3   H1   C2 #2         22  2  5  2         0.113       0.000      0.020
 C2   C3   H1   C1 #1          2  2  5 22        -0.129       0.000      0.020
 C2   C5   C6   C10 #10        2 37 37 37         0.117       0.000      0.031
 C2   C5   C10  C6 #6          2 37 37 37        -0.117       0.000      0.031
 C6   C5   C10  C2 #2         37 37 37  2         0.115       0.000      0.031
 C5   C6   C7   H2 #16        37 37 37  5         0.347       0.000      0.015
 C5   C6   H2   C7 #7         37 37  5 37        -0.350       0.000      0.015
 C7   C6   H2   C5 #5         37 37  5 37         0.340       0.000      0.015
 C6   C7   C8   H3 #17        37 37 37  5         0.125       0.000      0.015
 C6   C7   H3   C8 #8         37 37  5 37        -0.124       0.000      0.015
 C8   C7   H3   C6 #6         37 37  5 37         0.125       0.000      0.015
 C7   C8   C9   H4 #18        37 37 37  5         0.084       0.000      0.015
 C7   C8   H4   C9 #9         37 37  5 37        -0.084       0.000      0.015
 C9   C8   H4   C7 #7         37 37  5 37         0.084       0.000      0.015
 C8   C9   C10  H5 #19        37 37 37  5         0.000       0.000      0.015
 C8   C9   H5   C10 #10       37 37  5 37         0.000       0.000      0.015
 C10  C9   H5   C8 #8         37 37  5 37         0.000       0.000      0.015
 C5   C10  C9   H6 #20        37 37 37  5         0.000       0.000      0.015
 C5   C10  H6   C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C10  H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C1   N2   O1   O2 #14        22 45 32 32        -0.493       0.001      0.150
 C1   N2   O2   O1 #13        22 45 32 32         0.493       0.001      0.150
 O1   N2   O2   C1 #1         32 45 32 22        -0.541       0.001      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0028


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      H1       22   2   2   5     0    -179.856     0.000   0.000  12.000   0.000
 C1   C2 #2      C5 #5      C6       22   2  37  37     1       2.077     0.003   0.000   2.000   0.000
 C1   C2 #2      C5 #5      C10      22   2  37  37     1    -177.788     0.003   0.000   2.000   0.000
 C1   C3 #3      C2 #2      C5       22   2   2  37     0    -179.733     0.000   0.000  12.000   0.000
 C2   C1 #1      C3 #3      H1        2  22   2   5     0     179.873     0.000   0.000   0.000   0.000
 C2   C1 #1      N2 #12     O1        2  22  45  32     0      65.001     0.000   0.000   0.000   0.000
 C2   C1 #1      N2 #12     O2        2  22  45  32     0    -115.552     0.000   0.000   0.000   0.000
 C2   C3 #3      C1 #1      C4        2   2  22   4     0     111.185     0.000   0.000   0.000   0.000
 C2   C3 #3      C1 #1      N2        2   2  22  45     0    -104.870     0.000   0.000   0.000   0.000
 C2   C5 #5      C6 #6      C7        2  37  37  37     0    -179.844     0.000   0.000   7.000   0.000
 C2   C5 #5      C6 #6      H2        2  37  37   5     0       0.561     0.001   0.000   7.000   0.000
 C2   C5 #5      C10 #10    C9        2  37  37  37     0     179.811     0.000   0.000   7.000   0.000
 C2   C5 #5      C10 #10    H6        2  37  37   5     0      -0.157     0.000   0.000   7.000   0.000
 C3   C1 #1      C2 #2      C5        2  22   2  37     2     179.766     0.000   0.000   0.000   0.000
 C3   C1 #1      N2 #12     O1        2  22  45  32     0     125.375     0.000   0.000   0.000   0.000
 C3   C1 #1      N2 #12     O2        2  22  45  32     0     -55.179     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C4        2   2  22   4     0    -110.463     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      N2        2   2  22  45     0     104.753     0.000   0.000   0.000   0.000
 C3   C2 #2      C5 #5      C6        2   2  37  37     1    -178.349     0.002   0.000   1.542   0.434
 C3   C2 #2      C5 #5      C10       2   2  37  37     1       1.786     0.435   0.000   1.542   0.434
 C4   C1 #1      C2 #2      C5        4  22   2  37     2      69.304     0.000   0.000   0.000   0.000
 C4   C1 #1      C3 #3      H1        4  22   2   5     0     -68.942     0.000   0.000   0.000   0.000
 C4   C1 #1      N2 #12     O1        4  22  45  32     0     -85.233     0.000   0.000   0.000   0.000
 C4   C1 #1      N2 #12     O2        4  22  45  32     0      94.214     0.000   0.000   0.000   0.000
 C5   C2 #2      C1 #1      N2       37   2  22  45     2     -75.481     0.000   0.000   0.000   0.000
 C5   C2 #2      C3 #3      H1       37   2   2   5     0       0.411     0.001   0.000  12.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0       0.035     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H3       37  37  37   5     0    -179.822     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      C8       37  37  37  37     0       0.033     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      H5       37  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C6   C5 #5      C10 #10    C9       37  37  37  37     0      -0.056     0.000   0.000   7.000   0.000
 C6   C5 #5      C10 #10    H6       37  37  37   5     0     179.977     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0      -0.057     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H4       37  37  37   5     0    -179.960     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  37  37     0       0.022     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       0.024     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H5       37  37  37   5     0    -179.938     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H2       37  37  37   5     0     179.640     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H6       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H3       37  37  37   5     0     179.799     0.000   0.000   7.000   0.000
 C10  C5 #5      C6 #6      H2       37  37  37   5     0    -179.573     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H4       37  37  37   5     0     179.926     0.000   0.000   7.000   0.000
 N2   C1 #1      C3 #3      H1       45  22   2   5     0      75.003     0.000   0.000   0.000   0.000
 H2   C6 #6      C7 #7      H3        5  37  37   5     0      -0.216     0.000   0.000   7.000   0.000
 H3   C7 #7      C8 #8      H4        5  37  37   5     0      -0.104     0.000   0.000   7.000   0.000
 H4   C8 #8      C9 #9      H5        5  37  37   5     0      -0.035     0.000   0.000   7.000   0.000
 H5   C9 #9      C10 #10    H6        5  37  37   5     0      -0.037     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.4450


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    17.339    16.563    35.623   -19.061     0.334     0.442

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C4 #4       3.648    0.032    0.357   -0.325    0.865  4.174  0.068 
 C6 #6      C1 #1       3.359    0.249    0.734   -0.485   -3.835  4.095  0.067 
 C6 #6      C3 #3       3.752   -0.009    0.271   -0.280    1.867  4.193  0.068 
 C6 #6      C4 #4       3.983   -0.061    0.123   -0.184   -5.584  4.174  0.068 
 C7 #7      C2 #2       3.730    0.000    0.290   -0.291    0.676  4.193  0.068 
 C8 #8      C2 #2       4.226   -0.067    0.061   -0.129    0.797  4.193  0.068 
 C8 #8      C5 #5       2.804    3.831    5.644   -1.813   -0.372  4.193  0.068 
 C9 #9      C2 #2       3.727    0.001    0.293   -0.292    0.677  4.193  0.068 
 C9 #9      C3 #3       4.692   -0.049    0.016   -0.065    1.996  4.193  0.068 
 C9 #9      C6 #6       2.788    4.051    5.931   -1.880    1.974  4.193  0.068 
 C10 #10    C1 #1       3.893   -0.059    0.127   -0.186   -3.316  4.095  0.067 
 C10 #10    C3 #3       3.309    0.506    1.136   -0.630    2.113  4.193  0.068 
 C10 #10    C7 #7       2.786    4.078    5.965   -1.888    1.976  4.193  0.068 
 N1 #11     C2 #2       3.628   -0.009    0.271   -0.280    2.580  4.055  0.068 
 N1 #11     C3 #3       3.624   -0.008    0.275   -0.282    7.175  4.055  0.068 
 N1 #11     C5 #5       4.576   -0.047    0.014   -0.061   -1.136  4.055  0.068 
 N2 #12     C5 #5       3.567    0.052    0.404   -0.351    1.711  4.115  0.069 
 N2 #12     C6 #6       3.915   -0.062    0.130   -0.192  -10.993  4.115  0.069 
 N2 #12     C10 #10     4.749   -0.043    0.011   -0.054   -9.082  4.115  0.069 
 N2 #12     N1 #11      3.389    0.092    0.488   -0.397  -35.305  3.962  0.072 
 O1 #13     C2 #2       2.996    0.877    1.654   -0.777    2.908  3.955  0.064 
 O1 #13     C3 #3       3.441    0.040    0.358   -0.318    7.048  3.955  0.064 
 O1 #13     C4 #4       3.017    0.736    1.458   -0.722  -19.090  3.930  0.065 
 O1 #13     C5 #5       3.642   -0.039    0.181   -0.220   -1.328  3.955  0.064 
 O1 #13     C6 #6       3.558   -0.016    0.241   -0.257    7.180  3.955  0.064 
 O1 #13     N1 #11      3.903   -0.069    0.046   -0.114   24.336  3.767  0.072 
 O2 #14     C2 #2       3.377    0.088    0.448   -0.360    2.585  3.955  0.064 
 O2 #14     C3 #3       2.924    1.206    2.115   -0.909    8.274  3.955  0.064 
 O2 #14     C4 #4       3.092    0.508    1.125   -0.616  -18.632  3.930  0.065 
 O2 #14     N1 #11      4.006   -0.064    0.033   -0.096   23.716  3.767  0.072 
 H1 #15     C4 #4       3.348    0.000    0.107   -0.107    4.971  3.763  0.025 
 H1 #15     C5 #5       3.467   -0.013    0.076   -0.088    0.302  3.793  0.025 
 H1 #15     C10 #10     3.824   -0.024    0.022   -0.047   -1.929  3.793  0.025 
 H1 #15     N2 #12      3.272   -0.002    0.114   -0.117    9.840  3.667  0.028 
 H1 #15     O2 #14      3.347   -0.034    0.037   -0.072   -7.626  3.368  0.034 
 H2 #16     C1 #1       3.129    0.027    0.172   -0.145    5.483  3.633  0.027 
 H2 #16     C2 #2       2.704    0.710    1.148   -0.438   -0.928  3.793  0.025 
 H2 #16     C3 #3       3.929   -0.023    0.016   -0.039   -2.378  3.793  0.025 
 H2 #16     C4 #4       3.528   -0.020    0.056   -0.076    6.294  3.763  0.025 
 H2 #16     C8 #8       3.393   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H2 #16     C9 #9       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H2 #16     C10 #10     3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H2 #16     N2 #12      3.478   -0.024    0.054   -0.078   12.355  3.667  0.028 
 H2 #16     O1 #13      2.921    0.025    0.199   -0.174   -8.718  3.368  0.034 
 H3 #17     C5 #5       3.410   -0.006    0.093   -0.098    0.307  3.793  0.025 
 H3 #17     C9 #9       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #17     C10 #10     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H3 #17     H2 #16      2.458    0.067    0.214   -0.148    2.235  2.970  0.022 
 H4 #18     C5 #5       3.891   -0.024    0.018   -0.042    0.359  3.793  0.025 
 H4 #18     C6 #6       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #18     C10 #10     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #18     H3 #17      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H5 #19     C5 #5       3.411   -0.006    0.092   -0.098    0.307  3.793  0.025 
 H5 #19     C6 #6       3.875   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H5 #19     C7 #7       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #19     H4 #18      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H6 #20     C2 #2       2.687    0.761    1.217   -0.455   -0.934  3.793  0.025 
 H6 #20     C3 #3       3.127    0.082    0.255   -0.172   -2.979  3.793  0.025 
 H6 #20     C6 #6       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H6 #20     C7 #7       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #20     C8 #8       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H6 #20     H5 #19      2.465    0.063    0.208   -0.145    2.229  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAPJUP

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
       PI PAIR ON O OR S          10
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6         1    C7 #7        64    C8 #8        63
 O1 #9        35    O2 #10       59    N1 #11       65    N2 #12       81
 C9 #13       37    O3 #14        6    C10 #15       1    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CR     C7 #7       C5B    C8 #8       C5A 
 O1 #9       OM2    O2 #10      OFUR   N1 #11      N5A    N2 #12      N5B+
 C9 #13      CB     O3 #14      OR     C10 #15     CR     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.150    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.143    C6 #6      0.605    C7 #7      0.152    C8 #8     -0.084
 O1 #9     -0.776    O2 #10    -0.019    N1 #11    -0.082    N2 #12     0.241
 C9 #13     0.387    O3 #14    -0.680    C10 #15    0.000    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 O1 #9     -1.000    O2 #10     0.000    N1 #11     0.000    N2 #12     1.000
 C9 #13     0.000    O3 #14     0.000    C10 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     19.89126
 
 Bond Stretching          5.96395
 Angle Bending           29.95124
 Out-of-Plane Bending     0.00535
 Stretch-Bend            -1.35230
 Bond Torsion
     Rotatable Bonds      0.95742
     Ring Bonds           0.84176
     Total Torsion        1.79919
 Nonbonded
     vdW Repulsion       39.63472
     vdW Attraction     -23.07175
     Net vdW             16.56297
 Electrostatic          -33.03915
 
     RMS gradient =  3.32E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.394    1.374    0.020     0.162     5.573
 C1 #1      C9 #13        37   37     0      1.374    1.374    0.000     0.000     5.573
 C1 #1      H1 #16        37    5     0      1.083    1.084   -0.001     0.000     5.306
 C2 #2      C3 #3         37   37     0      1.413    1.374    0.039     0.554     5.573
 C2 #2      H2 #17        37    5     0      1.089    1.084    0.005     0.011     5.306
 C3 #3      C4 #4         37   37     0      1.403    1.374    0.029     0.329     5.573
 C3 #3      H3 #18        37    5     0      1.090    1.084    0.006     0.015     5.306
 C4 #4      C5 #5         37   37     0      1.385    1.374    0.011     0.044     5.573
 C4 #4      H4 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37    1     0      1.528    1.486    0.042     0.584     4.957
 C5 #5      C9 #13        37   37     0      1.401    1.374    0.027     0.270     5.573
 C6 #6      C7 #7          1   64     0      1.480    1.469    0.011     0.036     4.518
 C6 #6      O3 #14         1    6     0      1.422    1.418    0.004     0.006     5.047
 C6 #6      C10 #15        1    1     0      1.522    1.508    0.014     0.057     4.258
 C7 #7      C8 #8         64   63     0      1.374    1.377   -0.003     0.006     7.118
 C7 #7      N2 #12        64   81     0      1.343    1.381   -0.038     0.670     5.824
 C8 #8      O1 #9         63   35     0      1.209    1.207    0.002     0.006    12.760
 C8 #8      O2 #10        63   59     0      1.429    1.360    0.069     1.714     5.787
 O2 #10     N1 #11        59   65     0      1.422    1.388    0.034     0.378     4.756
 N1 #11     N2 #12        65   81     0      1.281    1.313   -0.032     0.423     5.223
 N2 #12     C9 #13        81   37     1      1.397    1.440   -0.043     0.651     4.531
 O3 #14     H8 #23         6   21     0      0.980    0.972    0.008     0.036     7.794
 C10 #15    H5 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #15    H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #15    H7 #22         1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     5.9640


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C9    37   37   37    0     115.593    119.977     -4.384      0.291      0.669
 C2   C1 #1      H1    37   37    5    0     121.862    120.571      1.291      0.020      0.563
 C9   C1 #1      H1    37   37    5    0     122.545    120.571      1.974      0.047      0.563
 C1   C2 #2      C3    37   37   37    0     120.778    119.977      0.801      0.009      0.669
 C1   C2 #2      H2    37   37    5    0     119.961    120.571     -0.610      0.005      0.563
 C3   C2 #2      H2    37   37    5    0     119.259    120.571     -1.312      0.021      0.563
 C2   C3 #3      C4    37   37   37    0     121.512    119.977      1.535      0.034      0.669
 C2   C3 #3      H3    37   37    5    0     119.196    120.571     -1.375      0.024      0.563
 C4   C3 #3      H3    37   37    5    0     119.291    120.571     -1.280      0.020      0.563
 C3   C4 #4      C5    37   37   37    0     118.168    119.977     -1.809      0.049      0.669
 C3   C4 #4      H4    37   37    5    0     120.603    120.571      0.032      0.000      0.563
 C5   C4 #4      H4    37   37    5    0     121.223    120.571      0.652      0.005      0.563
 C4   C5 #5      C6    37   37    1    0     129.503    120.419      9.084      1.361      0.803
 C4   C5 #5      C9    37   37   37    0     118.298    119.977     -1.679      0.042      0.669
 C6   C5 #5      C9     1   37   37    0     112.195    120.419     -8.224      1.259      0.803
 C5   C6 #6      C7    37    1   64    0      98.527    102.239     -3.712      0.364      1.175
 C5   C6 #6      O3    37    1    6    0     108.211    107.978      0.233      0.001      0.878
 C5   C6 #6      C10   37    1    1    0     112.692    108.617      4.075      0.267      0.756
 C7   C6 #6      O3    64    1    6    0     112.832    111.308      1.524      0.062      1.238
 C7   C6 #6      C10   64    1    1    0     113.863    111.064      2.799      0.166      0.988
 O3   C6 #6      C10    6    1    1    0     110.155    108.133      2.022      0.088      0.992
 C6   C7 #7      C8     1   64   63    0     142.382    128.041     14.341      3.148      0.776
 C6   C7 #7      N2     1   64   81    0     111.627    114.735     -3.108      0.227      1.050
 C8   C7 #7      N2    63   64   81    0     105.979    110.895     -4.916      0.638      1.164
 C7   C8 #8      O1    64   63   35    0     136.222    145.098     -8.876      1.482      0.808
 C7   C8 #8      O2    64   63   59    0     103.928    110.108     -6.180      0.904      1.035
 O1   C8 #8      O2    35   63   59    0     119.849    124.475     -4.626      0.654      1.351
 C8   O2 #10     N1    63   59   65    0     110.404    107.755      2.649      0.264      1.750
 O2   N1 #11     N2    59   65   81    0     101.125    104.872     -3.747      0.560      1.774
 C7   N2 #12     N1    64   81   65    0     118.561    122.099     -3.538      0.302      1.075
 C7   N2 #12     C9    64   81   37    1     112.844    119.722     -6.878      1.068      0.983
 N1   N2 #12     C9    65   81   37    1     128.593    110.477     18.116      8.051      1.281
 C1   C9 #13     C5    37   37   37    0     125.648    119.977      5.671      0.453      0.669
 C1   C9 #13     N2    37   37   81    1     129.546    111.759     17.787      6.706      1.104
 C5   C9 #13     N2    37   37   81    1     104.806    111.759     -6.953      1.227      1.104
 C6   O3 #14     H8     1    6   21    0     105.766    106.503     -0.737      0.009      0.793
 C6   C10 #15    H5     1    1    5    0     111.095    110.549      0.546      0.004      0.636
 C6   C10 #15    H6     1    1    5    0     112.170    110.549      1.621      0.036      0.636
 C6   C10 #15    H7     1    1    5    0     110.770    110.549      0.221      0.001      0.636
 H5   C10 #15    H6     5    1    5    0     108.136    108.836     -0.700      0.006      0.516
 H5   C10 #15    H7     5    1    5    0     106.446    108.836     -2.390      0.066      0.516
 H6   C10 #15    H7     5    1    5    0     107.992    108.836     -0.844      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =    29.9512


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C9    37   37   37    0     115.593     -4.384      0.020      0.093     -0.411
 C9   C1 #1      C2    37   37   37    0     115.593     -4.384      0.000      0.001     -0.411
 C2   C1 #1      H1    37   37    5    0     121.862      1.291      0.020      0.017      0.250
 H1   C1 #1      C2     5   37   37    0     121.862      1.291     -0.001     -0.001      0.279
 C9   C1 #1      H1    37   37    5    0     122.545      1.974      0.000      0.000      0.250
 H1   C1 #1      C9     5   37   37    0     122.545      1.974     -0.001     -0.001      0.279
 C1   C2 #2      C3    37   37   37    0     120.778      0.801      0.020     -0.017     -0.411
 C3   C2 #2      C1    37   37   37    0     120.778      0.801      0.039     -0.032     -0.411
 C1   C2 #2      H2    37   37    5    0     119.961     -0.610      0.020     -0.008      0.250
 H2   C2 #2      C1     5   37   37    0     119.961     -0.610      0.005     -0.002      0.279
 C3   C2 #2      H2    37   37    5    0     119.259     -1.312      0.039     -0.032      0.250
 H2   C2 #2      C3     5   37   37    0     119.259     -1.312      0.005     -0.005      0.279
 C2   C3 #3      C4    37   37   37    0     121.512      1.535      0.039     -0.061     -0.411
 C4   C3 #3      C2    37   37   37    0     121.512      1.535      0.029     -0.047     -0.411
 C2   C3 #3      H3    37   37    5    0     119.196     -1.375      0.039     -0.033      0.250
 H3   C3 #3      C2     5   37   37    0     119.196     -1.375      0.006     -0.006      0.279
 C4   C3 #3      H3    37   37    5    0     119.291     -1.280      0.029     -0.024      0.250
 H3   C3 #3      C4     5   37   37    0     119.291     -1.280      0.006     -0.006      0.279
 C3   C4 #4      C5    37   37   37    0     118.168     -1.809      0.029      0.055     -0.411
 C5   C4 #4      C3    37   37   37    0     118.168     -1.809      0.011      0.020     -0.411
 C3   C4 #4      H4    37   37    5    0     120.603      0.032      0.029      0.001      0.250
 H4   C4 #4      C3     5   37   37    0     120.603      0.032      0.003      0.000      0.279
 C5   C4 #4      H4    37   37    5    0     121.223      0.652      0.011      0.004      0.250
 H4   C4 #4      C5     5   37   37    0     121.223      0.652      0.003      0.002      0.279
 C4   C5 #5      C6    37   37    1    0     129.503      9.084      0.011      0.075      0.311
 C6   C5 #5      C4     1   37   37    0     129.503      9.084      0.042      0.467      0.485
 C4   C5 #5      C9    37   37   37    0     118.298     -1.679      0.011      0.018     -0.411
 C9   C5 #5      C4    37   37   37    0     118.298     -1.679      0.027      0.046     -0.411
 C6   C5 #5      C9     1   37   37    0     112.195     -8.224      0.042     -0.423      0.485
 C9   C5 #5      C6    37   37    1    0     112.195     -8.224      0.027     -0.171      0.311
 C5   C6 #6      C7    37    1   64    0      98.527     -3.712      0.042     -0.118      0.300
 C7   C6 #6      C5    64    1   37    0      98.527     -3.712      0.011     -0.030      0.300
 C5   C6 #6      O3    37    1    6    0     108.211      0.233      0.042      0.004      0.160
 O3   C6 #6      C5     6    1   37    0     108.211      0.233      0.004      0.001      0.310
 C5   C6 #6      C10   37    1    1    0     112.692      4.075      0.042      0.112      0.260
 C10  C6 #6      C5     1    1   37    0     112.692      4.075      0.014      0.021      0.152
 C7   C6 #6      O3    64    1    6    0     112.832      1.524      0.011      0.012      0.300
 O3   C6 #6      C7     6    1   64    0     112.832      1.524      0.004      0.005      0.300
 C7   C6 #6      C10   64    1    1    0     113.863      2.799      0.011      0.023      0.300
 C10  C6 #6      C7     1    1   64    0     113.863      2.799      0.014      0.029      0.300
 O3   C6 #6      C10    6    1    1    0     110.155      2.022      0.004      0.009      0.417
 C10  C6 #6      O3     1    1    6    0     110.155      2.022      0.014      0.012      0.173
 C6   C7 #7      C8     1   64   63    0     142.382     14.341      0.011      0.115      0.300
 C8   C7 #7      C6    63   64    1    0     142.382     14.341     -0.003     -0.035      0.300
 C6   C7 #7      N2     1   64   81    0     111.627     -3.108      0.011     -0.025      0.300
 N2   C7 #7      C6    81   64    1    0     111.627     -3.108     -0.038      0.090      0.300
 C8   C7 #7      N2    63   64   81    0     105.979     -4.916     -0.003      0.012      0.300
 N2   C7 #7      C8    81   64   63    0     105.979     -4.916     -0.038      0.142      0.300
 C7   C8 #8      O1    64   63   35    0     136.222     -8.876     -0.003      0.022      0.300
 O1   C8 #8      C7    35   63   64    0     136.222     -8.876      0.002     -0.017      0.300
 C7   C8 #8      O2    64   63   59    0     103.928     -6.180     -0.003      0.017      0.332
 O2   C8 #8      C7    59   63   64    0     103.928     -6.180      0.069     -0.908      0.852
 O1   C8 #8      O2    35   63   59    0     119.849     -4.626      0.002     -0.009      0.300
 O2   C8 #8      O1    59   63   35    0     119.849     -4.626      0.069     -0.239      0.300
 C8   O2 #10     N1    63   59   65    0     110.404      2.649      0.069      0.330      0.723
 N1   O2 #10     C8    65   59   63    0     110.404      2.649      0.034      0.200      0.874
 O2   N1 #11     N2    59   65   81    0     101.125     -3.747      0.034     -0.097      0.300
 N2   N1 #11     O2    81   65   59    0     101.125     -3.747     -0.032      0.092      0.300
 C7   N2 #12     N1    64   81   65    0     118.561     -3.538     -0.038      0.103      0.300
 N1   N2 #12     C7    65   81   64    0     118.561     -3.538     -0.032      0.087      0.300
 C7   N2 #12     C9    64   81   37    1     112.844     -6.878     -0.038      0.199      0.300
 C9   N2 #12     C7    37   81   64    1     112.844     -6.878     -0.043      0.222      0.300
 N1   N2 #12     C9    65   81   37    1     128.593     18.116     -0.032     -0.443      0.300
 C9   N2 #12     N1    37   81   65    1     128.593     18.116     -0.043     -0.585      0.300
 C1   C9 #13     C5    37   37   37    0     125.648      5.671      0.000     -0.001     -0.411
 C5   C9 #13     C1    37   37   37    0     125.648      5.671      0.027     -0.156     -0.411
 C1   C9 #13     N2    37   37   81    2     129.546     17.787      0.000      0.003      0.300
 N2   C9 #13     C1    81   37   37    2     129.546     17.787     -0.043     -0.574      0.300
 C5   C9 #13     N2    37   37   81    2     104.806     -6.953      0.027     -0.140      0.300
 N2   C9 #13     C5    81   37   37    2     104.806     -6.953     -0.043      0.224      0.300
 C6   O3 #14     H8     1    6   21    0     105.766     -0.737      0.004     -0.002      0.256
 H8   O3 #14     C6    21    6    1    0     105.766     -0.737      0.008     -0.002      0.143
 C6   C10 #15    H5     1    1    5    0     111.095      0.546      0.014      0.004      0.227
 H5   C10 #15    C6     5    1    1    0     111.095      0.546      0.003      0.000      0.070
 C6   C10 #15    H6     1    1    5    0     112.170      1.621      0.014      0.013      0.227
 H6   C10 #15    C6     5    1    1    0     112.170      1.621      0.003      0.001      0.070
 C6   C10 #15    H7     1    1    5    0     110.770      0.221      0.014      0.002      0.227
 H7   C10 #15    C6     5    1    1    0     110.770      0.221      0.003      0.000      0.070
 H5   C10 #15    H6     5    1    5    0     108.136     -0.700      0.003     -0.001      0.115
 H6   C10 #15    H5     5    1    5    0     108.136     -0.700      0.003     -0.001      0.115
 H5   C10 #15    H7     5    1    5    0     106.446     -2.390      0.003     -0.002      0.115
 H7   C10 #15    H5     5    1    5    0     106.446     -2.390      0.003     -0.002      0.115
 H6   C10 #15    H7     5    1    5    0     107.992     -0.844      0.003     -0.001      0.115
 H7   C10 #15    H6     5    1    5    0     107.992     -0.844      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3523


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C9   H1 #16        37 37 37  5        -0.162       0.000      0.015
 C2   C1   H1   C9 #13        37 37  5 37         0.172       0.000      0.015
 C9   C1   H1   C2 #2         37 37  5 37        -0.174       0.000      0.015
 C1   C2   C3   H2 #17        37 37 37  5         0.327       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37        -0.324       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37         0.322       0.000      0.015
 C2   C3   C4   H3 #18        37 37 37  5         0.374       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37        -0.365       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37         0.365       0.000      0.015
 C3   C4   C5   H4 #19        37 37 37  5         0.680       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37        -0.696       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.701       0.000      0.015
 C4   C5   C6   C9 #13        37 37  1 37        -0.683       0.000      0.040
 C4   C5   C9   C6 #6         37 37 37  1         0.599       0.000      0.040
 C6   C5   C9   C4 #4          1 37 37 37        -0.569       0.000      0.040
 C6   C7   C8   N2 #12         1 64 63 81        -1.401       0.002      0.040
 C6   C7   N2   C8 #8          1 64 81 63         0.920       0.001      0.040
 C8   C7   N2   C6 #6         63 64 81  1        -0.890       0.001      0.040
 C7   C8   O1   O2 #10        64 63 35 59        -0.262       0.000      0.050
 C7   C8   O2   O1 #9         64 63 59 35         0.186       0.000      0.050
 O1   C8   O2   C7 #7         35 63 59 64        -0.209       0.000      0.050
 C7   N2   N1   C9 #13        64 81 65 37        -0.389       0.000      0.025
 C7   N2   C9   N1 #11        64 81 37 65         0.371       0.000      0.025
 N1   N2   C9   C7 #7         65 81 37 64        -0.438       0.000      0.025
 C1   C9   C5   N2 #12        37 37 37 81         0.108       0.000      0.035
 C1   C9   N2   C5 #5         37 37 81 37        -0.114       0.000      0.035
 C5   C9   N2   C1 #1         37 37 81 37         0.091       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0054


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.164     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0    -179.408     0.001   0.000   7.000   0.000
 C1   C9 #13     C5 #5      C4       37  37  37  37     0       0.574     0.001   0.000   7.000   0.000
 C1   C9 #13     C5 #5      C6       37  37  37   1     0     179.927     0.000   0.000   7.000   0.000
 C1   C9 #13     N2 #12     C7       37  37  81  64     1     179.998     0.000   0.000   4.800   0.000
 C1   C9 #13     N2 #12     N1       37  37  81  65     1      -0.476     0.000   0.000   4.800   0.000
 C2   C1 #1      C9 #13     C5       37  37  37  37     0      -0.202     0.000   0.000   7.000   0.000
 C2   C1 #1      C9 #13     N2       37  37  37  81     0     179.939     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.208     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       37  37  37   5     0    -179.002     0.002   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C9       37  37  37  37     0      -0.169     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      H1       37  37  37   5     0     179.640     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37   1     0    -179.770     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C9       37  37  37  37     0      -0.546     0.001   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H2       37  37  37   5     0     179.790     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37   1  64     0     179.437     0.000   0.000   0.000   0.200
 C4   C5 #5      C6 #6      O3       37  37   1   6     0      61.896     0.000   0.000   0.000   0.150
 C4   C5 #5      C6 #6      C10      37  37   1   1     0     -60.159     0.338   0.000   0.449   0.000
 C4   C5 #5      C9 #13     N2       37  37  37  81     0    -179.538     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0     179.780     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37   1  64  63     0    -178.593     0.000   0.000   0.000   0.000
 C5   C6 #6      C7 #7      N2       37   1  64  81     5      -0.101     0.000   0.000   0.000   0.000
 C5   C6 #6      O3 #14     H8       37   1   6  21     0     161.094     0.043   0.712   1.320  -0.507
 C5   C6 #6      C10 #15    H5       37   1   1   5     0      64.735     0.006   0.000   0.000   0.389
 C5   C6 #6      C10 #15    H6       37   1   1   5     0     -56.427     0.003   0.000   0.000   0.389
 C5   C6 #6      C10 #15    H7       37   1   1   5     0    -177.176     0.002   0.000   0.000   0.389
 C5   C9 #13     C1 #1      H1       37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 C5   C9 #13     N2 #12     C7       37  37  81  64     1       0.116     0.000   0.000   4.800   0.000
 C5   C9 #13     N2 #12     N1       37  37  81  65     1     179.642     0.000   0.000   4.800   0.000
 C6   C5 #5      C4 #4      H4        1  37  37   5     0      -0.564     0.001   0.000   7.000   0.000
 C6   C5 #5      C9 #13     N2        1  37  37  81     5      -0.185     0.000   0.000   6.000   0.000
 C6   C7 #7      C8 #8      O1        1  64  63  35     0      -0.619     0.001   0.000   7.000   0.000
 C6   C7 #7      C8 #8      O2        1  64  63  59     0     179.111     0.002   0.000   7.000   0.000
 C6   C7 #7      N2 #12     N1        1  64  81  65     0    -179.580     0.000   0.000   6.000   0.000
 C6   C7 #7      N2 #12     C9        1  64  81  37     5      -0.003     0.000   0.000   6.000   0.000
 C7   C6 #6      C5 #5      C9       64   1  37  37     5       0.175     0.000   0.000   0.000   0.000
 C7   C6 #6      O3 #14     H8       64   1   6  21     0      53.162     0.006   0.000   0.000   0.200
 C7   C6 #6      C10 #15    H5       64   1   1   5     0     175.879     0.003   0.000   0.000   0.300
 C7   C6 #6      C10 #15    H6       64   1   1   5     0      54.717     0.006   0.000   0.000   0.300
 C7   C6 #6      C10 #15    H7       64   1   1   5     0     -66.031     0.007   0.000   0.000   0.300
 C7   C8 #8      O2 #10     N1       64  63  59  65     0      -0.481     0.000   0.000   7.000   0.000
 C7   N2 #12     N1 #11     O2       64  81  65  59     0       0.217     0.000   0.000   6.000   0.000
 C8   C7 #7      C6 #6      O3       63  64   1   6     0     -64.639     0.000   0.000   0.000   0.000
 C8   C7 #7      C6 #6      C10      63  64   1   1     0      61.877     0.000   0.000   0.000   0.000
 C8   C7 #7      N2 #12     N1       63  64  81  65     0      -0.537     0.001   0.000   6.000   0.000
 C8   C7 #7      N2 #12     C9       63  64  81  37     0     179.040     0.002   0.000   6.000   0.000
 C8   O2 #10     N1 #11     N2       63  59  65  81     0       0.182     0.000   0.000   7.000   0.000
 O1   C8 #8      C7 #7      N2       35  63  64  81     0    -179.162     0.001   0.000   7.000   0.000
 O1   C8 #8      O2 #10     N1       35  63  59  65     0     179.304     0.001   0.000   7.000   0.000
 O2   C8 #8      C7 #7      N2       59  63  64  81     0       0.569     0.001   0.000   7.000   0.000
 O2   N1 #11     N2 #12     C9       59  65  81  37     0    -179.284     0.001   0.000   6.000   0.000
 N2   C7 #7      C6 #6      O3       81  64   1   6     0     113.854     0.000   0.000   0.000   0.000
 N2   C7 #7      C6 #6      C10      81  64   1   1     0    -119.631     0.000   0.000   0.000   0.000
 N2   C9 #13     C1 #1      H1       81  37  37   5     0       0.131     0.000   0.000   7.000   0.000
 C9   C1 #1      C2 #2      H2       37  37  37   5     0    -179.792     0.000   0.000   7.000   0.000
 C9   C5 #5      C4 #4      H4       37  37  37   5     0     178.660     0.004   0.000   7.000   0.000
 C9   C5 #5      C6 #6      O3       37  37   1   6     0    -117.366     0.149   0.000   0.000   0.150
 C9   C5 #5      C6 #6      C10      37  37   1   1     0     120.579     0.333   0.000   0.449   0.000
 O3   C6 #6      C10 #15    H5        6   1   1   5     0     -56.217     0.234  -0.654   1.072   0.279
 O3   C6 #6      C10 #15    H6        6   1   1   5     0    -177.379     0.003  -0.654   1.072   0.279
 O3   C6 #6      C10 #15    H7        6   1   1   5     0      61.873     0.353  -0.654   1.072   0.279
 C10  C6 #6      O3 #14     H8        1   1   6  21     0     -75.308     0.289   0.000   0.270   0.237
 H1   C1 #1      C2 #2      H2        5  37  37   5     0       0.017     0.000   0.000   7.000   0.000
 H2   C2 #2      C3 #3      H3        5  37  37   5     0       0.218     0.000   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  37  37   5     0       0.570     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.7992


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -15.519    16.563    39.635   -23.072   -33.039     0.957

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.860    3.151    4.752   -1.601    1.926  4.193  0.068 
 C5 #5      C2 #2       2.795    3.951    5.800   -1.849    1.884  4.193  0.068 
 C6 #6      C1 #1       3.759   -0.042    0.183   -0.225   -5.929  4.075  0.067 
 C6 #6      C2 #2       4.305   -0.060    0.033   -0.093   -6.913  4.075  0.067 
 C6 #6      C3 #3       3.867   -0.058    0.129   -0.187   -5.765  4.075  0.067 
 C7 #7      C1 #1       3.616    0.064    0.419   -0.355   -1.549  4.193  0.068 
 C7 #7      C2 #2       4.587   -0.054    0.021   -0.075   -1.633  4.193  0.068 
 C7 #7      C3 #3       4.596   -0.054    0.021   -0.074   -1.630  4.193  0.068 
 C7 #7      C4 #4       3.649    0.042    0.377   -0.335   -1.535  4.193  0.068 
 C8 #8      C1 #1       4.672   -0.050    0.017   -0.067    0.886  4.193  0.068 
 C8 #8      C5 #5       3.651    0.041    0.375   -0.334    0.811  4.193  0.068 
 O1 #9      C5 #5       4.629   -0.058    0.024   -0.082    7.904  4.251  0.072 
 O1 #9      C6 #6       3.420    0.224    0.706   -0.482  -33.671  4.141  0.069 
 O2 #10     C1 #1       4.392   -0.044    0.014   -0.057    0.214  3.916  0.061 
 O2 #10     C5 #5       4.177   -0.053    0.026   -0.080    0.215  3.916  0.061 
 O2 #10     C6 #6       3.687   -0.066    0.082   -0.148   -0.770  3.747  0.067 
 N1 #11     C1 #1       3.071    0.927    1.748   -0.821    0.980  4.055  0.068 
 N1 #11     C2 #2       4.433   -0.054    0.021   -0.076    0.910  4.055  0.068 
 N1 #11     C5 #5       3.474    0.082    0.454   -0.371    0.831  4.055  0.068 
 N1 #11     C6 #6       3.536   -0.023    0.249   -0.271   -3.439  3.914  0.070 
 N1 #11     O1 #9       3.472    0.143    0.575   -0.432    4.494  4.122  0.071 
 N2 #12     C2 #2       3.697   -0.046    0.160   -0.206   -2.403  3.975  0.064 
 N2 #12     C3 #3       4.083   -0.062    0.046   -0.108   -2.904  3.975  0.064 
 N2 #12     C4 #4       3.526    0.004    0.285   -0.281   -2.518  3.975  0.064 
 N2 #12     O1 #9       3.372    0.177    0.613   -0.435  -13.610  4.049  0.066 
 C9 #13     C3 #3       2.711    5.272    7.516   -2.245   -5.236  4.193  0.068 
 C9 #13     C8 #8       3.453    0.233    0.711   -0.479   -2.311  4.193  0.068 
 C9 #13     O1 #9       4.614   -0.059    0.025   -0.084  -21.380  4.251  0.072 
 C9 #13     O2 #10      3.475    0.003    0.268   -0.265   -0.522  3.916  0.061 
 O3 #14     C3 #3       4.396   -0.046    0.015   -0.061    7.619  3.936  0.063 
 O3 #14     C4 #4       3.122    0.429    0.993   -0.563    8.008  3.936  0.063 
 O3 #14     C8 #8       3.348    0.095    0.454   -0.359    4.186  3.936  0.063 
 O3 #14     O1 #9       3.806   -0.056    0.126   -0.182   45.440  4.012  0.065 
 O3 #14     N2 #12      3.314   -0.039    0.224   -0.263  -12.134  3.621  0.074 
 O3 #14     C9 #13      3.373    0.075    0.417   -0.342  -19.148  3.936  0.063 
 C10 #15    C3 #3       4.541   -0.049    0.016   -0.065    0.000  4.075  0.067 
 C10 #15    C4 #4       3.255    0.406    0.978   -0.572    0.000  4.075  0.067 
 C10 #15    C8 #8       3.417    0.151    0.569   -0.418    0.000  4.075  0.067 
 C10 #15    O1 #9       3.835   -0.047    0.182   -0.229    0.000  4.141  0.069 
 C10 #15    N2 #12      3.453   -0.023    0.240   -0.263    0.000  3.819  0.068 
 C10 #15    C9 #13      3.535    0.048    0.383   -0.335    0.000  4.075  0.067 
 H1 #16     C3 #3       3.433   -0.009    0.086   -0.094   -1.609  3.793  0.025 
 H1 #16     C4 #4       3.943   -0.023    0.015   -0.038   -1.871  3.793  0.025 
 H1 #16     C5 #5       3.449   -0.011    0.081   -0.091   -1.532  3.793  0.025 
 H1 #16     N1 #11      2.947    0.093    0.297   -0.204   -1.361  3.563  0.030 
 H1 #16     N2 #12      2.851    0.079    0.289   -0.210    3.103  3.409  0.033 
 H2 #17     C4 #4       3.433   -0.009    0.085   -0.094   -1.609  3.793  0.025 
 H2 #17     C5 #5       3.884   -0.024    0.018   -0.042   -1.817  3.793  0.025 
 H2 #17     C9 #13      3.343    0.006    0.117   -0.112    4.261  3.793  0.025 
 H2 #17     H1 #16      2.510    0.040    0.168   -0.129    2.189  2.970  0.022 
 H3 #18     C1 #1       3.419   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H3 #18     C5 #5       3.380   -0.001    0.103   -0.104   -1.563  3.793  0.025 
 H3 #18     C9 #13      3.801   -0.025    0.024   -0.048    5.005  3.793  0.025 
 H3 #18     H2 #17      2.477    0.056    0.196   -0.140    2.218  2.970  0.022 
 H4 #19     C1 #1       3.947   -0.023    0.015   -0.038   -1.869  3.793  0.025 
 H4 #19     C2 #2       3.442   -0.010    0.083   -0.093   -1.605  3.793  0.025 
 H4 #19     C6 #6       2.931    0.121    0.334   -0.213    7.576  3.599  0.028 
 H4 #19     C9 #13      3.391   -0.003    0.099   -0.102    4.201  3.793  0.025 
 H4 #19     O3 #14      3.122   -0.028    0.078   -0.106  -10.678  3.325  0.035 
 H4 #19     C10 #15     3.226   -0.005    0.110   -0.114    0.000  3.599  0.028 
 H4 #19     H3 #18      2.490    0.049    0.184   -0.136    2.206  2.970  0.022 
 H5 #20     C4 #4       3.084    0.109    0.297   -0.188    0.000  3.793  0.025 
 H5 #20     C5 #5       2.843    0.386    0.704   -0.318    0.000  3.793  0.025 
 H5 #20     C7 #7       3.459   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H5 #20     O3 #14      2.665    0.203    0.500   -0.297    0.000  3.325  0.035 
 H5 #20     H4 #19      2.704   -0.010    0.070   -0.079    0.000  2.970  0.022 
 H6 #21     C4 #4       3.502   -0.016    0.067   -0.083    0.000  3.793  0.025 
 H6 #21     C5 #5       2.795    0.480    0.835   -0.355    0.000  3.793  0.025 
 H6 #21     C7 #7       2.774    0.526    0.898   -0.372    0.000  3.793  0.025 
 H6 #21     C8 #8       3.603   -0.022    0.047   -0.069    0.000  3.793  0.025 
 H6 #21     O1 #9       4.112   -0.022    0.012   -0.034    0.000  3.879  0.025 
 H6 #21     N2 #12      3.448   -0.033    0.028   -0.061    0.000  3.409  0.033 
 H6 #21     C9 #13      3.519   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H6 #21     O3 #14      3.377   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H7 #22     C5 #5       3.489   -0.015    0.070   -0.085    0.000  3.793  0.025 
 H7 #22     C7 #7       2.837    0.396    0.718   -0.322    0.000  3.793  0.025 
 H7 #22     C8 #8       3.333    0.008    0.122   -0.114    0.000  3.793  0.025 
 H7 #22     O1 #9       3.390    0.012    0.131   -0.119    0.000  3.879  0.025 
 H7 #22     O3 #14      2.703    0.157    0.428   -0.271    0.000  3.325  0.035 
 H8 #23     C5 #5       3.206   -0.026    0.067   -0.092   -4.390  3.403  0.031 
 H8 #23     C7 #7       2.515    0.589    1.032   -0.443    5.903  3.403  0.031 
 H8 #23     C8 #8       3.050   -0.005    0.122   -0.128   -3.599  3.403  0.031 
 H8 #23     C10 #15     2.673    0.137    0.385   -0.248    0.000  3.276  0.033 
 H8 #23     H7 #22      2.558   -0.012    0.063   -0.075    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TAPSAE

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        42    N2 #2        42    N3 #3        40    C1 #4         4
 C2 #5         1    C3 #6         4    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18       28    H7 #19       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NSP    N2 #2       NSP    N3 #3       NC=C   C1 #4       CSP 
 C2 #5       CR     C3 #6       CSP    C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HNCC   H7 #19      HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.557    N2 #2     -0.557    N3 #3     -0.900    C1 #4      0.357
 C2 #5      0.543    C3 #6      0.357    C4 #7     -0.143    C5 #8     -0.150
 C6 #9     -0.150    C7 #10     0.100    C8 #11    -0.150    C9 #12    -0.150
 H1 #13     0.000    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.400    H7 #19     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.83021
 
 Bond Stretching          2.23663
 Angle Bending            1.75725
 Out-of-Plane Bending     0.75801
 Stretch-Bend            -0.34267
 Bond Torsion
     Rotatable Bonds      8.95258
     Ring Bonds           0.55021
     Total Torsion        9.50279
 Nonbonded
     vdW Repulsion       34.67436
     vdW Attraction     -17.50029
     Net vdW             17.17407
 Electrostatic            3.74414
 
     RMS gradient =  1.28E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #4         42    4     0      1.162    1.160    0.002     0.004    16.582
 N2 #2      C3 #6         42    4     0      1.162    1.160    0.002     0.004    16.582
 N3 #3      C7 #10        40   37     0      1.398    1.398    0.000     0.000     6.168
 N3 #3      H6 #18        40   28     0      1.015    1.018   -0.003     0.003     6.576
 N3 #3      H7 #19        40   28     0      1.015    1.018   -0.003     0.004     6.576
 C1 #4      C2 #5          4    1     0      1.475    1.459    0.016     0.088     4.707
 C2 #5      C3 #6          1    4     0      1.475    1.459    0.016     0.086     4.707
 C2 #5      C4 #7          1   37     0      1.524    1.486    0.038     0.488     4.957
 C2 #5      H1 #13         1    5     0      1.099    1.093    0.006     0.012     4.766
 C4 #7      C5 #8         37   37     0      1.405    1.374    0.031     0.364     5.573
 C4 #7      C9 #12        37   37     0      1.404    1.374    0.030     0.336     5.573
 C5 #8      C6 #9         37   37     0      1.399    1.374    0.025     0.234     5.573
 C5 #8      H2 #14        37    5     0      1.090    1.084    0.006     0.012     5.306
 C6 #9      C7 #10        37   37     0      1.395    1.374    0.021     0.172     5.573
 C6 #9      H3 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #10     C8 #11        37   37     0      1.395    1.374    0.021     0.175     5.573
 C8 #11     C9 #12        37   37     0      1.399    1.374    0.025     0.239     5.573
 C8 #11     H4 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #12     H5 #17        37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     2.2366


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   N3 #3      H6    37   40   28    0     114.051    110.288      3.763      0.200      0.662
 C7   N3 #3      H7    37   40   28    0     114.169    110.288      3.881      0.213      0.662
 H6   N3 #3      H7    28   40   28    0     112.227    109.160      3.067      0.113      0.560
 N1   C1 #4      C2    42    4    1    0     179.144    180.000     -0.856      0.007      0.463
 C1   C2 #5      C3     4    1    4    0     111.883    114.186     -2.303      0.113      0.954
 C1   C2 #5      C4     4    1   37    0     111.655    111.424      0.231      0.001      0.993
 C1   C2 #5      H1     4    1    5    0     106.604    111.417     -4.813      0.323      0.615
 C3   C2 #5      C4     4    1   37    0     111.855    111.424      0.431      0.004      0.993
 C3   C2 #5      H1     4    1    5    0     106.645    111.417     -4.772      0.317      0.615
 C4   C2 #5      H1    37    1    5    0     107.841    109.491     -1.650      0.038      0.627
 N2   C3 #6      C2    42    4    1    0     179.148    180.000     -0.852      0.007      0.463
 C2   C4 #7      C5     1   37   37    0     121.469    120.419      1.050      0.019      0.803
 C2   C4 #7      C9     1   37   37    0     120.282    120.419     -0.137      0.000      0.803
 C5   C4 #7      C9    37   37   37    0     118.244    119.977     -1.733      0.045      0.669
 C4   C5 #8      C6    37   37   37    0     120.618    119.977      0.641      0.006      0.669
 C4   C5 #8      H2    37   37    5    0     121.123    120.571      0.552      0.004      0.563
 C6   C5 #8      H2    37   37    5    0     118.254    120.571     -2.317      0.067      0.563
 C5   C6 #9      C7    37   37   37    0     120.912    119.977      0.935      0.013      0.669
 C5   C6 #9      H3    37   37    5    0     118.996    120.571     -1.575      0.031      0.563
 C7   C6 #9      H3    37   37    5    0     120.092    120.571     -0.479      0.003      0.563
 N3   C7 #10     C6    40   37   37    0     120.321    121.633     -1.312      0.040      1.045
 N3   C7 #10     C8    40   37   37    0     120.313    121.633     -1.320      0.040      1.045
 C6   C7 #10     C8    37   37   37    0     118.498    119.977     -1.479      0.032      0.669
 C7   C8 #11     C9    37   37   37    0     120.929    119.977      0.952      0.013      0.669
 C7   C8 #11     H4    37   37    5    0     119.985    120.571     -0.586      0.004      0.563
 C9   C8 #11     H4    37   37    5    0     119.086    120.571     -1.485      0.027      0.563
 C4   C9 #12     C8    37   37   37    0     120.616    119.977      0.639      0.006      0.669
 C4   C9 #12     H5    37   37    5    0     121.104    120.571      0.533      0.003      0.563
 C8   C9 #12     H5    37   37    5    0     118.275    120.571     -2.296      0.066      0.563

     TOTAL ANGLE STRAIN ENERGY =     1.7572


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   N3 #3      H6    37   40   28    0     114.051      3.763      0.000      0.000      0.423
 H6   N3 #3      C7    28   40   37    0     114.051      3.763     -0.003     -0.005      0.186
 C7   N3 #3      H7    37   40   28    0     114.169      3.881      0.000      0.000      0.423
 H7   N3 #3      C7    28   40   37    0     114.169      3.881     -0.003     -0.005      0.186
 H6   N3 #3      H7    28   40   28    0     112.227      3.067     -0.003     -0.002      0.094
 H7   N3 #3      H6    28   40   28    0     112.227      3.067     -0.003     -0.002      0.094
 C1   C2 #5      C3     4    1    4    0     111.883     -2.303      0.016     -0.028      0.300
 C3   C2 #5      C1     4    1    4    0     111.883     -2.303      0.016     -0.028      0.300
 C1   C2 #5      C4     4    1   37    0     111.655      0.231      0.016      0.003      0.300
 C4   C2 #5      C1    37    1    4    0     111.655      0.231      0.038      0.007      0.300
 C1   C2 #5      H1     4    1    5    0     106.604     -4.813      0.016     -0.059      0.300
 H1   C2 #5      C1     5    1    4    0     106.604     -4.813      0.006     -0.007      0.100
 C3   C2 #5      C4     4    1   37    0     111.855      0.431      0.016      0.005      0.300
 C4   C2 #5      C3    37    1    4    0     111.855      0.431      0.038      0.012      0.300
 C3   C2 #5      H1     4    1    5    0     106.645     -4.772      0.016     -0.058      0.300
 H1   C2 #5      C3     5    1    4    0     106.645     -4.772      0.006     -0.007      0.100
 C4   C2 #5      H1    37    1    5    0     107.841     -1.650      0.038     -0.046      0.287
 H1   C2 #5      C4     5    1   37    0     107.841     -1.650      0.006     -0.002      0.074
 C2   C4 #7      C5     1   37   37    0     121.469      1.050      0.038      0.049      0.485
 C5   C4 #7      C2    37   37    1    0     121.469      1.050      0.031      0.025      0.311
 C2   C4 #7      C9     1   37   37    0     120.282     -0.137      0.038     -0.006      0.485
 C9   C4 #7      C2    37   37    1    0     120.282     -0.137      0.030     -0.003      0.311
 C5   C4 #7      C9    37   37   37    0     118.244     -1.733      0.031      0.056     -0.411
 C9   C4 #7      C5    37   37   37    0     118.244     -1.733      0.030      0.053     -0.411
 C4   C5 #8      C6    37   37   37    0     120.618      0.641      0.031     -0.021     -0.411
 C6   C5 #8      C4    37   37   37    0     120.618      0.641      0.025     -0.016     -0.411
 C4   C5 #8      H2    37   37    5    0     121.123      0.552      0.031      0.011      0.250
 H2   C5 #8      C4     5   37   37    0     121.123      0.552      0.006      0.002      0.279
 C6   C5 #8      H2    37   37    5    0     118.254     -2.317      0.025     -0.036      0.250
 H2   C5 #8      C6     5   37   37    0     118.254     -2.317      0.006     -0.009      0.279
 C5   C6 #9      C7    37   37   37    0     120.912      0.935      0.025     -0.024     -0.411
 C7   C6 #9      C5    37   37   37    0     120.912      0.935      0.021     -0.020     -0.411
 C5   C6 #9      H3    37   37    5    0     118.996     -1.575      0.025     -0.024      0.250
 H3   C6 #9      C5     5   37   37    0     118.996     -1.575      0.004     -0.004      0.279
 C7   C6 #9      H3    37   37    5    0     120.092     -0.479      0.021     -0.006      0.250
 H3   C6 #9      C7     5   37   37    0     120.092     -0.479      0.004     -0.001      0.279
 N3   C7 #10     C6    40   37   37    0     120.321     -1.312      0.000      0.000      0.901
 C6   C7 #10     N3    37   37   40    0     120.321     -1.312      0.021     -0.030      0.429
 N3   C7 #10     C8    40   37   37    0     120.313     -1.320      0.000      0.000      0.901
 C8   C7 #10     N3    37   37   40    0     120.313     -1.320      0.021     -0.030      0.429
 C6   C7 #10     C8    37   37   37    0     118.498     -1.479      0.021      0.032     -0.411
 C8   C7 #10     C6    37   37   37    0     118.498     -1.479      0.021      0.033     -0.411
 C7   C8 #11     C9    37   37   37    0     120.929      0.952      0.021     -0.021     -0.411
 C9   C8 #11     C7    37   37   37    0     120.929      0.952      0.025     -0.025     -0.411
 C7   C8 #11     H4    37   37    5    0     119.985     -0.586      0.021     -0.008      0.250
 H4   C8 #11     C7     5   37   37    0     119.985     -0.586      0.003     -0.001      0.279
 C9   C8 #11     H4    37   37    5    0     119.086     -1.485      0.025     -0.023      0.250
 H4   C8 #11     C9     5   37   37    0     119.086     -1.485      0.003     -0.004      0.279
 C4   C9 #12     C8    37   37   37    0     120.616      0.639      0.030     -0.020     -0.411
 C8   C9 #12     C4    37   37   37    0     120.616      0.639      0.025     -0.017     -0.411
 C4   C9 #12     H5    37   37    5    0     121.104      0.533      0.030      0.010      0.250
 H5   C9 #12     C4     5   37   37    0     121.104      0.533      0.005      0.002      0.279
 C8   C9 #12     H5    37   37    5    0     118.275     -2.296      0.025     -0.036      0.250
 H5   C9 #12     C8     5   37   37    0     118.275     -2.296      0.005     -0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3427


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C7   N3   H6   H7 #19        37 40 28 28        43.624       0.167      0.004
 C7   N3   H7   H6 #18        37 40 28 28       -43.674       0.167      0.004
 H6   N3   H7   C7 #10        28 40 28 37        42.890       0.161      0.004
 C2   C4   C5   C9 #12         1 37 37 37        -0.723       0.000      0.040
 C2   C4   C9   C5 #8          1 37 37 37         0.714       0.000      0.040
 C5   C4   C9   C2 #5         37 37 37  1        -0.700       0.000      0.040
 C4   C5   C6   H2 #14        37 37 37  5         0.723       0.000      0.015
 C4   C5   H2   C6 #9         37 37  5 37        -0.727       0.000      0.015
 C6   C5   H2   C4 #7         37 37  5 37         0.706       0.000      0.015
 C5   C6   C7   H3 #15        37 37 37  5        -0.058       0.000      0.015
 C5   C6   H3   C7 #10        37 37  5 37         0.000       0.000      0.015
 C7   C6   H3   C5 #8         37 37  5 37         0.000       0.000      0.015
 N3   C7   C6   C8 #11        40 37 37 37         9.330       0.088      0.046
 N3   C7   C8   C6 #9         40 37 37 37        -9.329       0.088      0.046
 C6   C7   C8   N3 #3         37 37 37 40         9.163       0.085      0.046
 C7   C8   C9   H4 #16        37 37 37  5         0.000       0.000      0.015
 C7   C8   H4   C9 #12        37 37  5 37         0.000       0.000      0.015
 C9   C8   H4   C7 #10        37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H5 #17        37 37 37  5        -0.712       0.000      0.015
 C4   C9   H5   C8 #11        37 37  5 37         0.716       0.000      0.015
 C8   C9   H5   C4 #7         37 37  5 37        -0.696       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7580


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N3   C7 #10     C6 #9      C5       40  37  37  37     0    -174.226     0.071   0.000   7.000   0.000
 N3   C7 #10     C6 #9      H3       40  37  37   5     0       5.841     0.072   0.000   7.000   0.000
 N3   C7 #10     C8 #11     C9       40  37  37  37     0     174.183     0.072   0.000   7.000   0.000
 N3   C7 #10     C8 #11     H4       40  37  37   5     0      -5.814     0.072   0.000   7.000   0.000
 C1   C2 #5      C4 #7      C5        4   1  37  37     0      63.534     0.002   0.000   0.000   0.200
 C1   C2 #5      C4 #7      C9        4   1  37  37     0    -117.304     0.199   0.000   0.000   0.200
 C2   C4 #7      C5 #8      C6        1  37  37  37     0     179.969     0.000   0.000   7.000   0.000
 C2   C4 #7      C5 #8      H2        1  37  37   5     0       0.813     0.001   0.000   7.000   0.000
 C2   C4 #7      C9 #12     C8        1  37  37  37     0     179.977     0.000   0.000   7.000   0.000
 C2   C4 #7      C9 #12     H5        1  37  37   5     0      -0.855     0.002   0.000   7.000   0.000
 C3   C2 #5      C4 #7      C5        4   1  37  37     0     -62.717     0.001   0.000   0.000   0.200
 C3   C2 #5      C4 #7      C9        4   1  37  37     0     116.446     0.198   0.000   0.000   0.200
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       2.098     0.009   0.000   7.000   0.000
 C4   C5 #8      C6 #9      H3       37  37  37   5     0    -177.967     0.009   0.000   7.000   0.000
 C4   C9 #12     C8 #11     C7       37  37  37  37     0      -2.008     0.009   0.000   7.000   0.000
 C4   C9 #12     C8 #11     H4       37  37  37   5     0     177.989     0.009   0.000   7.000   0.000
 C5   C4 #7      C2 #5      H1       37  37   1   5     0    -179.673     0.000   0.000  -0.420   0.391
 C5   C4 #7      C9 #12     C8       37  37  37  37     0      -0.834     0.001   0.000   7.000   0.000
 C5   C4 #7      C9 #12     H5       37  37  37   5     0     178.334     0.006   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0      -4.857     0.050   0.000   7.000   0.000
 C6   C5 #8      C4 #7      C9       37  37  37  37     0       0.790     0.001   0.000   7.000   0.000
 C6   C7 #10     N3 #3      H6       37  37  40  28     0     -29.680     3.018   0.715   2.628   3.355
 C6   C7 #10     N3 #3      H7       37  37  40  28     0    -160.549     1.109   0.715   2.628   3.355
 C6   C7 #10     C8 #11     C9       37  37  37  37     0       4.813     0.049   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H4       37  37  37   5     0    -175.185     0.049   0.000   7.000   0.000
 C7   C6 #9      C5 #8      H2       37  37  37   5     0    -178.722     0.003   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H5       37  37  37   5     0     178.801     0.003   0.000   7.000   0.000
 C8   C7 #10     N3 #3      H6       37  37  40  28     0     161.144     1.047   0.715   2.628   3.355
 C8   C7 #10     N3 #3      H7       37  37  40  28     0      30.275     2.988   0.715   2.628   3.355
 C8   C7 #10     C6 #9      H3       37  37  37   5     0     175.210     0.049   0.000   7.000   0.000
 C9   C4 #7      C2 #5      H1       37  37   1   5     0      -0.510     0.391   0.000  -0.420   0.391
 C9   C4 #7      C5 #8      H2       37  37  37   5     0    -178.366     0.006   0.000   7.000   0.000
 H2   C5 #8      C6 #9      H3        5  37  37   5     0       1.212     0.003   0.000   7.000   0.000
 H4   C8 #11     C9 #12     H5        5  37  37   5     0      -1.202     0.003   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.5028


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.871    17.174    34.674   -17.500     3.744     8.953

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #2      N1 #1       4.378   -0.051    0.015   -0.066   23.276  3.890  0.072 
 C1 #4      N2 #2       3.471    0.069    0.432   -0.363  -14.073  4.032  0.068 
 C3 #6      N1 #1       3.472    0.068    0.430   -0.362  -14.067  4.032  0.068 
 C4 #7      N1 #1       3.502    0.060    0.413   -0.353    5.606  4.055  0.068 
 C4 #7      N2 #2       3.507    0.057    0.406   -0.349    5.598  4.055  0.068 
 C4 #7      N3 #3       4.225   -0.064    0.040   -0.104   10.033  4.055  0.068 
 C5 #8      N1 #1       3.915   -0.065    0.106   -0.171    6.998  4.055  0.068 
 C5 #8      N2 #2       3.912   -0.065    0.107   -0.172    7.003  4.055  0.068 
 C5 #8      N3 #3       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 C5 #8      C1 #4       3.115    1.124    2.024   -0.900   -4.215  4.174  0.068 
 C5 #8      C3 #6       3.112    1.138    2.044   -0.906   -4.219  4.174  0.068 
 C6 #9      C1 #4       4.413   -0.061    0.033   -0.094   -3.985  4.174  0.068 
 C6 #9      C2 #5       3.841   -0.055    0.140   -0.196   -5.218  4.075  0.067 
 C6 #9      C3 #6       4.412   -0.061    0.033   -0.094   -3.986  4.174  0.068 
 C7 #10     C2 #5       4.356   -0.058    0.028   -0.086    4.097  4.075  0.067 
 C7 #10     C4 #7       2.831    3.484    5.189   -1.705   -1.240  4.193  0.068 
 C8 #11     C1 #4       4.727   -0.047    0.013   -0.060   -3.724  4.174  0.068 
 C8 #11     C2 #5       3.831   -0.054    0.145   -0.199   -5.232  4.075  0.067 
 C8 #11     C3 #6       4.725   -0.047    0.013   -0.060   -3.725  4.174  0.068 
 C8 #11     C5 #8       2.781    4.147    6.056   -1.909    1.979  4.193  0.068 
 C9 #12     N1 #1       4.524   -0.050    0.016   -0.066    6.067  4.055  0.068 
 C9 #12     N2 #2       4.521   -0.050    0.016   -0.067    6.071  4.055  0.068 
 C9 #12     N3 #3       3.706   -0.035    0.210   -0.244    8.953  4.055  0.068 
 C9 #12     C1 #4       3.548    0.106    0.496   -0.390   -3.708  4.174  0.068 
 C9 #12     C3 #6       3.544    0.109    0.502   -0.393   -3.712  4.174  0.068 
 C9 #12     C6 #9       2.782    4.139    6.045   -1.906    1.979  4.193  0.068 
 H1 #13     N1 #1       3.128    0.010    0.149   -0.139    0.000  3.563  0.030 
 H1 #13     N2 #2       3.128    0.010    0.149   -0.139    0.000  3.563  0.030 
 H1 #13     C5 #8       3.431   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H1 #13     C8 #11      3.972   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H1 #13     C9 #12      2.574    1.199    1.798   -0.598    0.000  3.793  0.025 
 H2 #14     N1 #1       3.683   -0.028    0.019   -0.048   -7.434  3.563  0.030 
 H2 #14     N2 #2       3.654   -0.029    0.021   -0.050   -7.491  3.563  0.030 
 H2 #14     C1 #4       3.041    0.124    0.324   -0.200    5.754  3.763  0.025 
 H2 #14     C2 #5       2.788    0.278    0.572   -0.294    7.153  3.599  0.028 
 H2 #14     C3 #6       3.022    0.140    0.348   -0.208    5.791  3.763  0.025 
 H2 #14     C7 #10      3.402   -0.005    0.095   -0.100    1.082  3.793  0.025 
 H2 #14     C8 #11      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H2 #14     C9 #12      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H3 #15     N3 #3       2.662    0.488    0.880   -0.393  -12.399  3.563  0.030 
 H3 #15     C4 #7       3.412   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H3 #15     C8 #11      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H3 #15     C9 #12      3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H3 #15     H2 #14      2.442    0.077    0.231   -0.154    2.249  2.970  0.022 
 H4 #16     N3 #3       2.660    0.492    0.887   -0.394  -12.407  3.563  0.030 
 H4 #16     C4 #7       3.412   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H4 #16     C5 #8       3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H4 #16     C6 #9       3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H5 #17     C1 #4       3.798   -0.025    0.022   -0.047    4.622  3.763  0.025 
 H5 #17     C2 #5       2.762    0.320    0.632   -0.312    7.221  3.599  0.028 
 H5 #17     C3 #6       3.781   -0.025    0.024   -0.049    4.644  3.763  0.025 
 H5 #17     C5 #8       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H5 #17     C6 #9       3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #17     C7 #10      3.402   -0.005    0.095   -0.100    1.082  3.793  0.025 
 H5 #17     H1 #13      2.335    0.171    0.376   -0.205    0.000  2.970  0.022 
 H5 #17     H4 #16      2.443    0.076    0.229   -0.153    2.247  2.970  0.022 
 H6 #18     C6 #9       2.589    0.404    0.772   -0.368   -5.663  3.403  0.031 
 H6 #18     C8 #11      3.280   -0.030    0.050   -0.080   -4.488  3.403  0.031 
 H6 #18     H3 #15      2.422    0.015    0.122   -0.107    8.059  2.792  0.021 
 H7 #19     C6 #9       3.279   -0.030    0.050   -0.080   -4.489  3.403  0.031 
 H7 #19     C8 #11      2.593    0.395    0.760   -0.365   -5.655  3.403  0.031 
 H7 #19     H4 #16      2.426    0.014    0.120   -0.106    8.047  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TCYMPH02
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    C1 #2         1    C2 #3         4    N1 #4        42
 H1 #5         5    H2 #6         5    C1C #7        1    C1D #8        1
 C2C #9        4    H1C #10       5    H2C #11       5    C2D #12       4
 H1D #13       5    H2D #14       5    N1C #15      42    N1D #16      42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      C1 #2       CR     C2 #3       CSP    N1 #4       NSP 
 H1 #5       HC     H2 #6       HC     C1C #7      CR     C1D #8      CR  
 C2C #9      CSP    H1C #10     HC     H2C #11     HC     C2D #12     CSP 
 H1D #13     HC     H2D #14     HC     N1C #15     NSP    N1D #16     NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.501    C1 #2      0.367    C2 #3      0.357    N1 #4     -0.557
 H1 #5      0.000    H2 #6      0.000    C1C #7     0.367    C1D #8     0.367
 C2C #9     0.357    H1C #10    0.000    H2C #11    0.000    C2D #12    0.357
 H1D #13    0.000    H2D #14    0.000    N1C #15   -0.557    N1D #16   -0.557
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    C1 #2      0.000    C2 #3      0.000    N1 #4      0.000
 H1 #5      0.000    H2 #6      0.000    C1C #7     0.000    C1D #8     0.000
 C2C #9     0.000    H1C #10    0.000    H2C #11    0.000    C2D #12    0.000
 H1D #13    0.000    H2D #14    0.000    N1C #15    0.000    N1D #16    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.38037
 
 Bond Stretching          0.44567
 Angle Bending            1.01333
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.10951
 Bond Torsion
     Rotatable Bonds      0.54467
     Ring Bonds           0.00000
     Total Torsion        0.54467
 Nonbonded
     vdW Repulsion       11.58428
     vdW Attraction      -9.43882
     Net vdW              2.14546
 Electrostatic           22.12172
 
     RMS gradient =  2.57E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      C1 #2         26    1     0      1.854    1.830    0.024     0.112     2.790
 P1 #1      C1C #7        26    1     0      1.854    1.830    0.024     0.112     2.790
 P1 #1      C1D #8        26    1     0      1.854    1.830    0.024     0.112     2.790
 C1 #2      C2 #3          1    4     0      1.469    1.459    0.010     0.034     4.707
 C1 #2      H1 #5          1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #2      H2 #6          1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #3      N1 #4          4   42     0      1.160    1.160    0.000     0.000    16.582
 C1C #7     C2C #9         1    4     0      1.469    1.459    0.010     0.034     4.707
 C1C #7     H1C #10        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1C #7     H2C #11        1    5     0      1.095    1.093    0.002     0.002     4.766
 C1D #8     C2D #12        1    4     0      1.469    1.459    0.010     0.034     4.707
 C1D #8     H1D #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1D #8     H2D #14        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2C #9     N1C #15        4   42     0      1.160    1.160    0.000     0.000    16.582
 C2D #12    N1D #16        4   42     0      1.160    1.160    0.000     0.000    16.582

      TOTAL BOND STRAIN ENERGY =     0.4457


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C1C    1   26    1    0     100.186     98.054      2.132      0.107      1.085
 C1   P1 #1      C1D    1   26    1    0     100.186     98.054      2.132      0.107      1.085
 C1C  P1 #1      C1D    1   26    1    0     100.186     98.054      2.132      0.107      1.085
 P1   C1 #2      C2    26    1    4    0     110.275    108.999      1.276      0.030      0.853
 P1   C1 #2      H1    26    1    5    0     109.387    111.172     -1.785      0.033      0.466
 P1   C1 #2      H2    26    1    5    0     110.133    111.172     -1.039      0.011      0.466
 C2   C1 #2      H1     4    1    5    0     109.673    111.417     -1.744      0.042      0.615
 C2   C1 #2      H2     4    1    5    0     109.736    111.417     -1.681      0.039      0.615
 H1   C1 #2      H2     5    1    5    0     107.591    108.836     -1.245      0.018      0.516
 C1   C2 #3      N1     1    4   42    0     177.583    180.000     -2.417      0.059      0.463
 P1   C1C #7     C2C   26    1    4    0     110.275    108.999      1.276      0.030      0.853
 P1   C1C #7     H1C   26    1    5    0     109.387    111.172     -1.785      0.033      0.466
 P1   C1C #7     H2C   26    1    5    0     110.133    111.172     -1.039      0.011      0.466
 C2C  C1C #7     H1C    4    1    5    0     109.673    111.417     -1.744      0.042      0.615
 C2C  C1C #7     H2C    4    1    5    0     109.736    111.417     -1.681      0.039      0.615
 H1C  C1C #7     H2C    5    1    5    0     107.591    108.836     -1.245      0.018      0.516
 P1   C1D #8     C2D   26    1    4    0     110.276    108.999      1.277      0.030      0.853
 P1   C1D #8     H1D   26    1    5    0     109.387    111.172     -1.785      0.033      0.466
 P1   C1D #8     H2D   26    1    5    0     110.134    111.172     -1.038      0.011      0.466
 C2D  C1D #8     H1D    4    1    5    0     109.673    111.417     -1.744      0.042      0.615
 C2D  C1D #8     H2D    4    1    5    0     109.736    111.417     -1.681      0.039      0.615
 H1D  C1D #8     H2D    5    1    5    0     107.591    108.836     -1.245      0.018      0.516
 C1C  C2C #9     N1C    1    4   42    0     177.584    180.000     -2.416      0.059      0.463
 C1D  C2D #12    N1D    1    4   42    0     177.583    180.000     -2.417      0.059      0.463

     TOTAL ANGLE STRAIN ENERGY =     1.0133


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   P1 #1      C1C    1   26    1    0     100.186      2.132      0.024      0.039      0.300
 C1C  P1 #1      C1     1   26    1    0     100.186      2.132      0.024      0.039      0.300
 C1   P1 #1      C1D    1   26    1    0     100.186      2.132      0.024      0.039      0.300
 C1D  P1 #1      C1     1   26    1    0     100.186      2.132      0.024      0.039      0.300
 C1C  P1 #1      C1D    1   26    1    0     100.186      2.132      0.024      0.039      0.300
 C1D  P1 #1      C1C    1   26    1    0     100.186      2.132      0.024      0.039      0.300
 P1   C1 #2      C2    26    1    4    0     110.275      1.276      0.024      0.039      0.500
 C2   C1 #2      P1     4    1   26    0     110.275      1.276      0.010      0.010      0.300
 P1   C1 #2      H1    26    1    5    0     109.387     -1.785      0.024     -0.038      0.350
 H1   C1 #2      P1     5    1   26    0     109.387     -1.785      0.002      0.000      0.050
 P1   C1 #2      H2    26    1    5    0     110.133     -1.039      0.024     -0.022      0.350
 H2   C1 #2      P1     5    1   26    0     110.133     -1.039      0.002      0.000      0.050
 C2   C1 #2      H1     4    1    5    0     109.673     -1.744      0.010     -0.013      0.300
 H1   C1 #2      C2     5    1    4    0     109.673     -1.744      0.002     -0.001      0.100
 C2   C1 #2      H2     4    1    5    0     109.736     -1.681      0.010     -0.013      0.300
 H2   C1 #2      C2     5    1    4    0     109.736     -1.681      0.002     -0.001      0.100
 H1   C1 #2      H2     5    1    5    0     107.591     -1.245      0.002     -0.001      0.115
 H2   C1 #2      H1     5    1    5    0     107.591     -1.245      0.002     -0.001      0.115
 P1   C1C #7     C2C   26    1    4    0     110.275      1.276      0.024      0.039      0.500
 C2C  C1C #7     P1     4    1   26    0     110.275      1.276      0.010      0.010      0.300
 P1   C1C #7     H1C   26    1    5    0     109.387     -1.785      0.024     -0.038      0.350
 H1C  C1C #7     P1     5    1   26    0     109.387     -1.785      0.002      0.000      0.050
 P1   C1C #7     H2C   26    1    5    0     110.133     -1.039      0.024     -0.022      0.350
 H2C  C1C #7     P1     5    1   26    0     110.133     -1.039      0.002      0.000      0.050
 C2C  C1C #7     H1C    4    1    5    0     109.673     -1.744      0.010     -0.013      0.300
 H1C  C1C #7     C2C    5    1    4    0     109.673     -1.744      0.002     -0.001      0.100
 C2C  C1C #7     H2C    4    1    5    0     109.736     -1.681      0.010     -0.013      0.300
 H2C  C1C #7     C2C    5    1    4    0     109.736     -1.681      0.002     -0.001      0.100
 H1C  C1C #7     H2C    5    1    5    0     107.591     -1.245      0.002     -0.001      0.115
 H2C  C1C #7     H1C    5    1    5    0     107.591     -1.245      0.002     -0.001      0.115
 P1   C1D #8     C2D   26    1    4    0     110.276      1.277      0.024      0.039      0.500
 C2D  C1D #8     P1     4    1   26    0     110.276      1.277      0.010      0.010      0.300
 P1   C1D #8     H1D   26    1    5    0     109.387     -1.785      0.024     -0.038      0.350
 H1D  C1D #8     P1     5    1   26    0     109.387     -1.785      0.002      0.000      0.050
 P1   C1D #8     H2D   26    1    5    0     110.134     -1.038      0.024     -0.022      0.350
 H2D  C1D #8     P1     5    1   26    0     110.134     -1.038      0.002      0.000      0.050
 C2D  C1D #8     H1D    4    1    5    0     109.673     -1.744      0.010     -0.013      0.300
 H1D  C1D #8     C2D    5    1    4    0     109.673     -1.744      0.002     -0.001      0.100
 C2D  C1D #8     H2D    4    1    5    0     109.736     -1.681      0.010     -0.013      0.300
 H2D  C1D #8     C2D    5    1    4    0     109.736     -1.681      0.002     -0.001      0.100
 H1D  C1D #8     H2D    5    1    5    0     107.591     -1.245      0.002     -0.001      0.115
 H2D  C1D #8     H1D    5    1    5    0     107.591     -1.245      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1095


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   P1   C1C  C1D #8         1 26  1  1        73.999       0.000      0.000
 C1   P1   C1D  C1C #7         1 26  1  1       -73.999       0.000      0.000
 C1C  P1   C1D  C1 #2          1 26  1  1        73.999       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   P1 #1      C1C #7     C2C       1  26   1   4     0    -166.475     0.054   0.000   0.000   0.450
 C1   P1 #1      C1C #7     H1C       1  26   1   5     0      72.830     0.049   0.000   0.000   0.450
 C1   P1 #1      C1C #7     H2C       1  26   1   5     0     -45.220     0.064   0.000   0.000   0.450
 C1   P1 #1      C1D #8     C2D       1  26   1   4     0     -64.069     0.005   0.000   0.000   0.450
 C1   P1 #1      C1D #8     H1D       1  26   1   5     0     175.236     0.007   0.000   0.000   0.450
 C1   P1 #1      C1D #8     H2D       1  26   1   5     0      57.186     0.002   0.000   0.000   0.450
 C2   C1 #2      P1 #1      C1C       4   1  26   1     0     -64.069     0.005   0.000   0.000   0.450
 C2   C1 #2      P1 #1      C1D       4   1  26   1     0    -166.475     0.054   0.000   0.000   0.450
 H1   C1 #2      P1 #1      C1C       5   1  26   1     0     175.236     0.007   0.000   0.000   0.450
 H1   C1 #2      P1 #1      C1D       5   1  26   1     0      72.830     0.049   0.000   0.000   0.450
 H2   C1 #2      P1 #1      C1C       5   1  26   1     0      57.186     0.002   0.000   0.000   0.450
 H2   C1 #2      P1 #1      C1D       5   1  26   1     0     -45.220     0.064   0.000   0.000   0.450
 C1C  P1 #1      C1D #8     C2D       1  26   1   4     0    -166.475     0.054   0.000   0.000   0.450
 C1C  P1 #1      C1D #8     H1D       1  26   1   5     0      72.830     0.049   0.000   0.000   0.450
 C1C  P1 #1      C1D #8     H2D       1  26   1   5     0     -45.220     0.064   0.000   0.000   0.450
 C1D  P1 #1      C1C #7     C2C       1  26   1   4     0     -64.069     0.005   0.000   0.000   0.450
 C1D  P1 #1      C1C #7     H1C       1  26   1   5     0     175.236     0.007   0.000   0.000   0.450
 C1D  P1 #1      C1C #7     H2C       1  26   1   5     0      57.186     0.002   0.000   0.000   0.450

   TOTAL TORSION STRAIN ENERGY =     0.5447


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.812     2.145    11.584    -9.439    22.122     0.545

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      P1 #1       3.700    0.118    0.752   -0.634   18.524  4.295  0.120 
 H1 #5      N1 #4       3.185   -0.003    0.120   -0.124    0.000  3.563  0.030 
 H2 #6      N1 #4       3.159    0.002    0.132   -0.130    0.000  3.563  0.030 
 C1C #7     C2 #3       3.205    0.482    1.095   -0.613   10.025  4.053  0.067 
 C1C #7     N1 #4       3.852   -0.069    0.086   -0.155  -17.394  3.914  0.070 
 C1C #7     H1 #5       3.825   -0.025    0.013   -0.038    0.000  3.599  0.028 
 C1C #7     H2 #6       2.984    0.083    0.273   -0.190    0.000  3.599  0.028 
 C1D #8     C2 #3       4.167   -0.065    0.047   -0.111    7.738  4.053  0.067 
 C1D #8     H1 #5       3.125    0.019    0.160   -0.141    0.000  3.599  0.028 
 C1D #8     H2 #6       2.880    0.166    0.405   -0.239    0.000  3.599  0.028 
 C2C #9     C1 #2       4.167   -0.065    0.047   -0.111    7.738  4.053  0.067 
 C2C #9     C2 #3       4.632   -0.050    0.016   -0.066    9.044  4.154  0.068 
 C2C #9     C1D #8      3.205    0.482    1.095   -0.613   10.025  4.053  0.067 
 H1C #10    C1 #2       3.125    0.019    0.160   -0.141    0.000  3.599  0.028 
 H1C #10    C2 #3       2.960    0.197    0.435   -0.238    0.000  3.763  0.025 
 H1C #10    N1 #4       3.290   -0.019    0.081   -0.100    0.000  3.563  0.030 
 H1C #10    C1D #8      3.825   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H2C #11    C1 #2       2.880    0.166    0.405   -0.239    0.000  3.599  0.028 
 H2C #11    C2 #3       3.320    0.005    0.118   -0.113    0.000  3.763  0.025 
 H2C #11    H2 #6       2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H2C #11    C1D #8      2.984    0.083    0.273   -0.190    0.000  3.599  0.028 
 C2D #12    C1 #2       3.205    0.482    1.095   -0.613   10.025  4.053  0.067 
 C2D #12    C2 #3       4.632   -0.050    0.016   -0.066    9.044  4.154  0.068 
 C2D #12    H1 #5       2.960    0.197    0.435   -0.238    0.000  3.763  0.025 
 C2D #12    H2 #6       3.320    0.005    0.118   -0.113    0.000  3.763  0.025 
 C2D #12    C1C #7      4.167   -0.065    0.047   -0.111    7.738  4.053  0.067 
 C2D #12    C2C #9      4.632   -0.050    0.016   -0.066    9.044  4.154  0.068 
 H1D #13    C1 #2       3.825   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H1D #13    C1C #7      3.125    0.019    0.160   -0.141    0.000  3.599  0.028 
 H1D #13    C2C #9      2.960    0.197    0.435   -0.238    0.000  3.763  0.025 
 H2D #14    C1 #2       2.984    0.083    0.273   -0.190    0.000  3.599  0.028 
 H2D #14    H2 #6       2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 H2D #14    C1C #7      2.880    0.166    0.405   -0.239    0.000  3.599  0.028 
 H2D #14    C2C #9      3.320    0.005    0.118   -0.113    0.000  3.763  0.025 
 H2D #14    H2C #11     2.607    0.007    0.108   -0.101    0.000  2.970  0.022 
 N1C #15    P1 #1       3.700    0.118    0.752   -0.634   18.524  4.295  0.120 
 N1C #15    C1D #8      3.852   -0.069    0.086   -0.155  -17.394  3.914  0.070 
 N1C #15    H1C #10     3.185   -0.003    0.120   -0.124    0.000  3.563  0.030 
 N1C #15    H2C #11     3.159    0.002    0.132   -0.130    0.000  3.563  0.030 
 N1C #15    H1D #13     3.290   -0.019    0.081   -0.100    0.000  3.563  0.030 
 N1D #16    P1 #1       3.700    0.118    0.752   -0.634   18.524  4.295  0.120 
 N1D #16    C1 #2       3.852   -0.069    0.086   -0.155  -17.394  3.914  0.070 
 N1D #16    H1 #5       3.290   -0.019    0.081   -0.100    0.000  3.563  0.030 
 N1D #16    H1D #13     3.185   -0.003    0.120   -0.124    0.000  3.563  0.030 
 N1D #16    H2D #14     3.159    0.002    0.132   -0.130    0.000  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: TMTCHD01

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 3-MEMBERED RING
  SUBRING           3 IS A 3-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C1 #2         3    C2 #3        22    C3 #4        22
 C4 #5         1    C5 #6         1    H1 #7         5    H2 #8         5
 H3 #9         5    H4 #10        5    H5 #11        5    H6 #12        5
 C1C #13       3    C3C #14      22    C2C #15      22    O1C #16       7
 C5C #17       1    C4C #18       1    H4C #19       5    H5C #20       5
 H6C #21       5    H1C #22       5    H2C #23       5    H3C #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   C1 #2       C=OR   C2 #3       CR3R   C3 #4       CR3R
 C4 #5       CR     C5 #6       CR     H1 #7       HC     H2 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HC     H6 #12      HC  
 C1C #13     C=OR   C3C #14     CR3R   C2C #15     CR3R   O1C #16     O=CR
 C5C #17     CR     C4C #18     CR     H4C #19     HC     H5C #20     HC  
 H6C #21     HC     H1C #22     HC     H2C #23     HC     H3C #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C1 #2      0.570    C2 #3     -0.095    C3 #4     -0.095
 C4 #5      0.095    C5 #6      0.095    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 C1C #13    0.570    C3C #14   -0.095    C2C #15   -0.095    O1C #16   -0.570
 C5C #17    0.095    C4C #18    0.095    H4C #19    0.000    H5C #20    0.000
 H6C #21    0.000    H1C #22    0.000    H2C #23    0.000    H3C #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 C1C #13    0.000    C3C #14    0.000    C2C #15    0.000    O1C #16    0.000
 C5C #17    0.000    C4C #18    0.000    H4C #19    0.000    H5C #20    0.000
 H6C #21    0.000    H1C #22    0.000    H2C #23    0.000    H3C #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     89.46568
 
 Bond Stretching          2.93894
 Angle Bending           33.84006
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -3.86261
 Bond Torsion
     Rotatable Bonds      3.37332
     Ring Bonds           7.65626
     Total Torsion       11.02958
 Nonbonded
     vdW Repulsion       21.91248
     vdW Attraction     -17.50664
     Net vdW              4.40584
 Electrostatic           41.11385
 
     RMS gradient =  2.61E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          7    3     0      1.209    1.222   -0.013     0.162    12.950
 C1 #2      C2 #3          3   22     0      1.501    1.465    0.036     0.398     4.593
 C1 #2      C1C #13        3    3     1      1.540    1.489    0.051     0.751     4.418
 C2 #3      C3 #4         22   22     0      1.530    1.499    0.031     0.259     3.969
 C2 #3      C4 #5         22    1     0      1.492    1.482    0.010     0.029     4.286
 C2 #3      C3C #14       22   22     0      1.527    1.499    0.028     0.218     3.969
 C3 #4      C5 #6         22    1     0      1.474    1.482   -0.008     0.022     4.286
 C3 #4      C3C #14       22   22     0      1.495    1.499   -0.004     0.006     3.969
 C3 #4      C2C #15       22   22     0      1.527    1.499    0.028     0.218     3.969
 C4 #5      H1 #7          1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #5      H2 #8          1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #5      H3 #9          1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #6      H4 #10         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #6      H5 #11         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #6      H6 #12         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1C #13    C2C #15        3   22     0      1.501    1.465    0.036     0.398     4.593
 C1C #13    O1C #16        3    7     0      1.209    1.222   -0.013     0.162    12.950
 C3C #14    C2C #15       22   22     0      1.530    1.499    0.031     0.259     3.969
 C3C #14    C5C #17       22    1     0      1.474    1.482   -0.008     0.022     4.286
 C2C #15    C4C #18       22    1     0      1.492    1.482    0.010     0.029     4.286
 C5C #17    H4C #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5C #17    H5C #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5C #17    H6C #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4C #18    H1C #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4C #18    H2C #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4C #18    H3C #24        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.9389


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      C2     7    3   22    0     127.729    121.851      5.878      0.794      1.093
 O1   C1 #2      C1C    7    3    3    1     129.894    117.024     12.870      3.037      0.919
 C2   C1 #2      C1C   22    3    3    1     102.377    110.295     -7.918      1.465      1.010
 C1   C2 #3      C3     3   22   22    0     109.607    119.252     -9.645      1.874      0.861
 C1   C2 #3      C4     3   22    1    0     120.940    121.424     -0.484      0.004      0.836
 C1   C2 #3      C3C    3   22   22    0     109.696    119.252     -9.556      1.839      0.861
 C3   C2 #3      C4    22   22    1    0     121.250    118.246      3.004      0.169      0.871
 C3   C2 #3      C3C   22   22   22    3      58.525     60.000     -1.475      0.008      0.171
 C4   C2 #3      C3C    1   22   22    0     121.081    118.246      2.835      0.150      0.871
 C2   C3 #4      C5    22   22    1    0     132.913    118.246     14.667      3.687      0.871
 C2   C3 #4      C3C   22   22   22    3      60.649     60.000      0.649      0.002      0.171
 C2   C3 #4      C2C   22   22   22    4      91.151     91.653     -0.502      0.007      1.225
 C5   C3 #4      C3C    1   22   22    0     120.242    118.246      1.996      0.075      0.871
 C5   C3 #4      C2C    1   22   22    0     132.622    118.246     14.376      3.550      0.871
 C3C  C3 #4      C2C   22   22   22    3      60.826     60.000      0.826      0.003      0.171
 C2   C4 #5      H1    22    1    5    0     112.629    110.380      2.249      0.067      0.618
 C2   C4 #5      H2    22    1    5    0     110.193    110.380     -0.187      0.000      0.618
 C2   C4 #5      H3    22    1    5    0     110.192    110.380     -0.188      0.000      0.618
 H1   C4 #5      H2     5    1    5    0     107.805    108.836     -1.031      0.012      0.516
 H1   C4 #5      H3     5    1    5    0     107.728    108.836     -1.108      0.014      0.516
 H2   C4 #5      H3     5    1    5    0     108.147    108.836     -0.689      0.005      0.516
 C3   C5 #6      H4    22    1    5    0     112.395    110.380      2.015      0.054      0.618
 C3   C5 #6      H5    22    1    5    0     109.363    110.380     -1.017      0.014      0.618
 C3   C5 #6      H6    22    1    5    0     111.967    110.380      1.587      0.034      0.618
 H4   C5 #6      H5     5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 H4   C5 #6      H6     5    1    5    0     108.156    108.836     -0.680      0.005      0.516
 H5   C5 #6      H6     5    1    5    0     107.382    108.836     -1.454      0.024      0.516
 C1   C1C #13    C2C    3    3   22    1     102.377    110.295     -7.918      1.465      1.010
 C1   C1C #13    O1C    3    3    7    1     129.894    117.024     12.870      3.037      0.919
 C2C  C1C #13    O1C   22    3    7    0     127.729    121.851      5.878      0.794      1.093
 C2   C3C #14    C3    22   22   22    3      60.826     60.000      0.826      0.003      0.171
 C2   C3C #14    C2C   22   22   22    4      91.151     91.653     -0.502      0.007      1.225
 C2   C3C #14    C5C   22   22    1    0     132.622    118.246     14.376      3.550      0.871
 C3   C3C #14    C2C   22   22   22    3      60.649     60.000      0.649      0.002      0.171
 C3   C3C #14    C5C   22   22    1    0     120.242    118.246      1.996      0.075      0.871
 C2C  C3C #14    C5C   22   22    1    0     132.913    118.246     14.667      3.687      0.871
 C3   C2C #15    C1C   22   22    3    0     109.696    119.252     -9.556      1.839      0.861
 C3   C2C #15    C3C   22   22   22    3      58.525     60.000     -1.475      0.008      0.171
 C3   C2C #15    C4C   22   22    1    0     121.081    118.246      2.835      0.150      0.871
 C1C  C2C #15    C3C    3   22   22    0     109.607    119.252     -9.645      1.874      0.861
 C1C  C2C #15    C4C    3   22    1    0     120.941    121.424     -0.483      0.004      0.836
 C3C  C2C #15    C4C   22   22    1    0     121.250    118.246      3.004      0.169      0.871
 C3C  C5C #17    H4C   22    1    5    0     112.395    110.380      2.015      0.054      0.618
 C3C  C5C #17    H5C   22    1    5    0     109.363    110.380     -1.017      0.014      0.618
 C3C  C5C #17    H6C   22    1    5    0     111.967    110.380      1.587      0.034      0.618
 H4C  C5C #17    H5C    5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 H4C  C5C #17    H6C    5    1    5    0     108.156    108.836     -0.680      0.005      0.516
 H5C  C5C #17    H6C    5    1    5    0     107.383    108.836     -1.453      0.024      0.516
 C2C  C4C #18    H1C   22    1    5    0     112.629    110.380      2.249      0.067      0.618
 C2C  C4C #18    H2C   22    1    5    0     110.193    110.380     -0.187      0.000      0.618
 C2C  C4C #18    H3C   22    1    5    0     110.192    110.380     -0.188      0.000      0.618
 H1C  C4C #18    H2C    5    1    5    0     107.805    108.836     -1.031      0.012      0.516
 H1C  C4C #18    H3C    5    1    5    0     107.728    108.836     -1.108      0.014      0.516
 H2C  C4C #18    H3C    5    1    5    0     108.147    108.836     -0.689      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =    33.8401


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      C2     7    3   22    0     127.729      5.878     -0.013     -0.058      0.300
 C2   C1 #2      O1    22    3    7    0     127.729      5.878      0.036      0.159      0.300
 O1   C1 #2      C1C    7    3    3    1     129.894     12.870     -0.013     -0.364      0.866
 C1C  C1 #2      O1     3    3    7    1     129.894     12.870      0.051     -0.154     -0.093
 C2   C1 #2      C1C   22    3    3    1     102.377     -7.918      0.036     -0.215      0.300
 C1C  C1 #2      C2     3    3   22    1     102.377     -7.918      0.051     -0.305      0.300
 C1   C2 #3      C3     3   22   22    0     109.607     -9.645      0.036     -0.261      0.300
 C3   C2 #3      C1    22   22    3    0     109.607     -9.645      0.031     -0.226      0.300
 C1   C2 #3      C4     3   22    1    0     120.940     -0.484      0.036     -0.013      0.300
 C4   C2 #3      C1     1   22    3    0     120.940     -0.484      0.010     -0.004      0.300
 C1   C2 #3      C3C    3   22   22    0     109.696     -9.556      0.036     -0.259      0.300
 C3C  C2 #3      C1    22   22    3    0     109.696     -9.556      0.028     -0.204      0.300
 C3   C2 #3      C4    22   22    1    0     121.250      3.004      0.031      0.009      0.039
 C4   C2 #3      C3     1   22   22    0     121.250      3.004      0.010      0.015      0.199
 C4   C2 #3      C3C    1   22   22    0     121.081      2.835      0.010      0.014      0.199
 C3C  C2 #3      C4    22   22    1    0     121.081      2.835      0.028      0.008      0.039
 C2   C3 #4      C5    22   22    1    0     132.913     14.667      0.031      0.045      0.039
 C5   C3 #4      C2     1   22   22    0     132.913     14.667     -0.008     -0.061      0.199
 C2   C3 #4      C2C   22   22   22    4      91.151     -0.502      0.031     -0.012      0.300
 C2C  C3 #4      C2    22   22   22    4      91.151     -0.502      0.028     -0.011      0.300
 C5   C3 #4      C3C    1   22   22    0     120.242      1.996     -0.008     -0.008      0.199
 C3C  C3 #4      C5    22   22    1    0     120.242      1.996     -0.004     -0.001      0.039
 C5   C3 #4      C2C    1   22   22    0     132.622     14.376     -0.008     -0.060      0.199
 C2C  C3 #4      C5    22   22    1    0     132.622     14.376      0.028      0.040      0.039
 C2   C4 #5      H1    22    1    5    0     112.629      2.249      0.010      0.015      0.267
 H1   C4 #5      C2     5    1   22    0     112.629      2.249      0.001      0.000      0.055
 C2   C4 #5      H2    22    1    5    0     110.193     -0.187      0.010     -0.001      0.267
 H2   C4 #5      C2     5    1   22    0     110.193     -0.187      0.002      0.000      0.055
 C2   C4 #5      H3    22    1    5    0     110.192     -0.188      0.010     -0.001      0.267
 H3   C4 #5      C2     5    1   22    0     110.192     -0.188      0.002      0.000      0.055
 H1   C4 #5      H2     5    1    5    0     107.805     -1.031      0.001      0.000      0.115
 H2   C4 #5      H1     5    1    5    0     107.805     -1.031      0.002     -0.001      0.115
 H1   C4 #5      H3     5    1    5    0     107.728     -1.108      0.001      0.000      0.115
 H3   C4 #5      H1     5    1    5    0     107.728     -1.108      0.002     -0.001      0.115
 H2   C4 #5      H3     5    1    5    0     108.147     -0.689      0.002      0.000      0.115
 H3   C4 #5      H2     5    1    5    0     108.147     -0.689      0.002      0.000      0.115
 C3   C5 #6      H4    22    1    5    0     112.395      2.015     -0.008     -0.011      0.267
 H4   C5 #6      C3     5    1   22    0     112.395      2.015      0.001      0.000      0.055
 C3   C5 #6      H5    22    1    5    0     109.363     -1.017     -0.008      0.006      0.267
 H5   C5 #6      C3     5    1   22    0     109.363     -1.017      0.002      0.000      0.055
 C3   C5 #6      H6    22    1    5    0     111.967      1.587     -0.008     -0.009      0.267
 H6   C5 #6      C3     5    1   22    0     111.967      1.587      0.001      0.000      0.055
 H4   C5 #6      H5     5    1    5    0     107.352     -1.484      0.001      0.000      0.115
 H5   C5 #6      H4     5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 H4   C5 #6      H6     5    1    5    0     108.156     -0.680      0.001      0.000      0.115
 H6   C5 #6      H4     5    1    5    0     108.156     -0.680      0.001      0.000      0.115
 H5   C5 #6      H6     5    1    5    0     107.382     -1.454      0.002     -0.001      0.115
 H6   C5 #6      H5     5    1    5    0     107.382     -1.454      0.001      0.000      0.115
 C1   C1C #13    C2C    3    3   22    1     102.377     -7.918      0.051     -0.305      0.300
 C2C  C1C #13    C1    22    3    3    1     102.377     -7.918      0.036     -0.215      0.300
 C1   C1C #13    O1C    3    3    7    1     129.894     12.870      0.051     -0.154     -0.093
 O1C  C1C #13    C1     7    3    3    1     129.894     12.870     -0.013     -0.364      0.866
 C2C  C1C #13    O1C   22    3    7    0     127.729      5.878      0.036      0.159      0.300
 O1C  C1C #13    C2C    7    3   22    0     127.729      5.878     -0.013     -0.058      0.300
 C2   C3C #14    C2C   22   22   22    4      91.151     -0.502      0.028     -0.011      0.300
 C2C  C3C #14    C2    22   22   22    4      91.151     -0.502      0.031     -0.012      0.300
 C2   C3C #14    C5C   22   22    1    0     132.622     14.376      0.028      0.040      0.039
 C5C  C3C #14    C2     1   22   22    0     132.622     14.376     -0.008     -0.060      0.199
 C3   C3C #14    C5C   22   22    1    0     120.242      1.996     -0.004     -0.001      0.039
 C5C  C3C #14    C3     1   22   22    0     120.242      1.996     -0.008     -0.008      0.199
 C2C  C3C #14    C5C   22   22    1    0     132.913     14.667      0.031      0.045      0.039
 C5C  C3C #14    C2C    1   22   22    0     132.913     14.667     -0.008     -0.061      0.199
 C3   C2C #15    C1C   22   22    3    0     109.696     -9.556      0.028     -0.204      0.300
 C1C  C2C #15    C3     3   22   22    0     109.696     -9.556      0.036     -0.259      0.300
 C3   C2C #15    C4C   22   22    1    0     121.081      2.835      0.028      0.008      0.039
 C4C  C2C #15    C3     1   22   22    0     121.081      2.835      0.010      0.014      0.199
 C1C  C2C #15    C3C    3   22   22    0     109.607     -9.645      0.036     -0.261      0.300
 C3C  C2C #15    C1C   22   22    3    0     109.607     -9.645      0.031     -0.226      0.300
 C1C  C2C #15    C4C    3   22    1    0     120.941     -0.483      0.036     -0.013      0.300
 C4C  C2C #15    C1C    1   22    3    0     120.941     -0.483      0.010     -0.004      0.300
 C3C  C2C #15    C4C   22   22    1    0     121.250      3.004      0.031      0.009      0.039
 C4C  C2C #15    C3C    1   22   22    0     121.250      3.004      0.010      0.015      0.199
 C3C  C5C #17    H4C   22    1    5    0     112.395      2.015     -0.008     -0.011      0.267
 H4C  C5C #17    C3C    5    1   22    0     112.395      2.015      0.001      0.000      0.055
 C3C  C5C #17    H5C   22    1    5    0     109.363     -1.017     -0.008      0.006      0.267
 H5C  C5C #17    C3C    5    1   22    0     109.363     -1.017      0.002      0.000      0.055
 C3C  C5C #17    H6C   22    1    5    0     111.967      1.587     -0.008     -0.009      0.267
 H6C  C5C #17    C3C    5    1   22    0     111.967      1.587      0.001      0.000      0.055
 H4C  C5C #17    H5C    5    1    5    0     107.352     -1.484      0.001      0.000      0.115
 H5C  C5C #17    H4C    5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 H4C  C5C #17    H6C    5    1    5    0     108.156     -0.680      0.001      0.000      0.115
 H6C  C5C #17    H4C    5    1    5    0     108.156     -0.680      0.001      0.000      0.115
 H5C  C5C #17    H6C    5    1    5    0     107.383     -1.453      0.002     -0.001      0.115
 H6C  C5C #17    H5C    5    1    5    0     107.383     -1.453      0.001      0.000      0.115
 C2C  C4C #18    H1C   22    1    5    0     112.629      2.249      0.010      0.015      0.267
 H1C  C4C #18    C2C    5    1   22    0     112.629      2.249      0.001      0.000      0.055
 C2C  C4C #18    H2C   22    1    5    0     110.193     -0.187      0.010     -0.001      0.267
 H2C  C4C #18    C2C    5    1   22    0     110.193     -0.187      0.002      0.000      0.055
 C2C  C4C #18    H3C   22    1    5    0     110.192     -0.188      0.010     -0.001      0.267
 H3C  C4C #18    C2C    5    1   22    0     110.192     -0.188      0.002      0.000      0.055
 H1C  C4C #18    H2C    5    1    5    0     107.805     -1.031      0.001      0.000      0.115
 H2C  C4C #18    H1C    5    1    5    0     107.805     -1.031      0.002     -0.001      0.115
 H1C  C4C #18    H3C    5    1    5    0     107.728     -1.108      0.001      0.000      0.115
 H3C  C4C #18    H1C    5    1    5    0     107.728     -1.108      0.002     -0.001      0.115
 H2C  C4C #18    H3C    5    1    5    0     108.147     -0.689      0.002      0.000      0.115
 H3C  C4C #18    H2C    5    1    5    0     108.147     -0.689      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.8626


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C1C #13        7  3 22  3         0.000       0.000      0.130
 O1   C1   C1C  C2 #3          7  3  3 22         0.000       0.000      0.130
 C2   C1   C1C  O1 #1         22  3  3  7         0.000       0.000      0.130
 C1   C1C  C2C  O1C #16        3  3 22  7         0.000       0.000      0.130
 C1   C1C  O1C  C2C #15        3  3  7 22         0.000       0.000      0.130
 C2C  C1C  O1C  C1 #2         22  3  7  3         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      C3        7   3  22  22     0     148.706     0.321   0.000   0.400   0.400
 O1   C1 #2      C2 #3      C4        7   3  22   1     0      -0.121     0.400   0.000   0.400   0.400
 O1   C1 #2      C2 #3      C3C       7   3  22  22     0    -148.758     0.321   0.000   0.400   0.400
 O1   C1 #2      C1C #13    C2C       7   3   3  22     1    -179.929     0.000   0.000   0.600   0.000
 O1   C1 #2      C1C #13    O1C       7   3   3   7     1       0.084    -0.067  -0.260   1.084   0.193
 C1   C2 #3      C3 #4      C5        3  22  22   1     0    -152.944     0.100   0.000   0.000   0.236
 C1   C2 #3      C3 #4      C3C       3  22  22  22     0     101.619     0.185   0.000   0.000   0.236
 C1   C2 #3      C3 #4      C2C       3  22  22  22     0      46.416     0.029   0.000   0.000   0.236
 C1   C2 #3      C4 #5      H1        3  22   1   5     0    -179.115     0.000   0.000   0.000   0.236
 C1   C2 #3      C4 #5      H2        3  22   1   5     0      60.468     0.000   0.000   0.000   0.236
 C1   C2 #3      C4 #5      H3        3  22   1   5     0     -58.797     0.000   0.000   0.000   0.236
 C1   C2 #3      C3C #14    C3        3  22  22  22     0    -101.465     0.185   0.000   0.000   0.236
 C1   C2 #3      C3C #14    C2C       3  22  22  22     0     -46.404     0.029   0.000   0.000   0.236
 C1   C2 #3      C3C #14    C5C       3  22  22   1     0     152.862     0.100   0.000   0.000   0.236
 C1   C1C #13    C2C #15    C3        3   3  22  22     2      31.254     0.000   0.000   0.000   0.000
 C1   C1C #13    C2C #15    C3C       3   3  22  22     2     -31.282     0.000   0.000   0.000   0.000
 C1   C1C #13    C2C #15    C4C       3   3  22   1     2     179.891     0.000   0.000   0.000   0.000
 C2   C1 #2      C1C #13    C2C      22   3   3  22     1       0.059     0.000   0.000   0.600   0.000
 C2   C1 #2      C1C #13    O1C      22   3   3   7     1    -179.929     0.000   0.000   0.600   0.000
 C2   C3 #4      C5 #6      H4       22  22   1   5     0    -129.760     0.221   0.000   0.000   0.236
 C2   C3 #4      C5 #6      H5       22  22   1   5     0     111.114     0.223   0.000   0.000   0.236
 C2   C3 #4      C5 #6      H6       22  22   1   5     0      -7.780     0.226   0.000   0.000   0.236
 C2   C3 #4      C3C #14    C2C      22  22  22  22     0    -109.898     0.220   0.000   0.000   0.236
 C2   C3 #4      C3C #14    C5C      22  22  22   1     0     124.906     0.232   0.000   0.000   0.236
 C2   C3 #4      C2C #15    C1C      22  22  22   3     0     -46.404     0.029   0.000   0.000   0.236
 C2   C3 #4      C2C #15    C3C      22  22  22  22     0      55.061     0.004   0.000   0.000   0.236
 C2   C3 #4      C2C #15    C4C      22  22  22   1     0     165.011     0.035   0.000   0.000   0.236
 C2   C3C #14    C3 #4      C5       22  22  22   1     0    -125.195     0.232   0.000   0.000   0.236
 C2   C3C #14    C3 #4      C2C      22  22  22  22     0     109.898     0.220   0.000   0.000   0.236
 C2   C3C #14    C2C #15    C3       22  22  22  22     0     -55.203     0.004   0.000   0.000   0.236
 C2   C3C #14    C2C #15    C1C      22  22  22   3     0      46.416     0.029   0.000   0.000   0.236
 C2   C3C #14    C2C #15    C4C      22  22  22   1     0    -164.870     0.035   0.000   0.000   0.236
 C2   C3C #14    C5C #17    H4C      22  22   1   5     0      23.469     0.158   0.000   0.000   0.236
 C2   C3C #14    C5C #17    H5C      22  22   1   5     0     -95.656     0.152   0.000   0.000   0.236
 C2   C3C #14    C5C #17    H6C      22  22   1   5     0     145.449     0.146   0.000   0.000   0.236
 C3   C2 #3      C1 #2      C1C      22  22   3   3     2     -31.282     0.000   0.000   0.000   0.000
 C3   C2 #3      C4 #5      H1       22  22   1   5     0      35.660     0.084   0.000   0.000   0.236
 C3   C2 #3      C4 #5      H2       22  22   1   5     0     -84.757     0.086   0.000   0.000   0.236
 C3   C2 #3      C4 #5      H3       22  22   1   5     0     155.978     0.082   0.000   0.000   0.236
 C3   C2 #3      C3C #14    C2C      22  22  22  22     0      55.061     0.004   0.000   0.000   0.236
 C3   C2 #3      C3C #14    C5C      22  22  22   1     0    -105.673     0.204   0.000   0.000   0.236
 C3   C3C #14    C2 #3      C4       22  22  22   1     0     109.950     0.220   0.000   0.000   0.236
 C3   C3C #14    C2C #15    C1C      22  22  22   3     0     101.619     0.185   0.000   0.000   0.236
 C3   C3C #14    C2C #15    C4C      22  22  22   1     0    -109.666     0.219   0.000   0.000   0.236
 C3   C3C #14    C5C #17    H4C      22  22   1   5     0     -53.216     0.007   0.000   0.000   0.236
 C3   C3C #14    C5C #17    H5C      22  22   1   5     0    -172.341     0.009   0.000   0.000   0.236
 C3   C3C #14    C5C #17    H6C      22  22   1   5     0      68.764     0.012   0.000   0.000   0.236
 C3   C2C #15    C1C #13    O1C      22  22   3   7     0    -148.758     0.321   0.000   0.400   0.400
 C3   C2C #15    C3C #14    C5C      22  22  22   1     0     105.436     0.203   0.000   0.000   0.236
 C3   C2C #15    C4C #18    H1C      22  22   1   5     0     -34.016     0.093   0.000   0.000   0.236
 C3   C2C #15    C4C #18    H2C      22  22   1   5     0    -154.433     0.091   0.000   0.000   0.236
 C3   C2C #15    C4C #18    H3C      22  22   1   5     0      86.302     0.095   0.000   0.000   0.236
 C4   C2 #3      C1 #2      C1C       1  22   3   3     2     179.891     0.000   0.000   0.000   0.000
 C4   C2 #3      C3 #4      C5        1  22  22   1     0      -4.230     0.233   0.000   0.000   0.236
 C4   C2 #3      C3 #4      C3C       1  22  22  22     0    -109.666     0.219   0.000   0.000   0.236
 C4   C2 #3      C3 #4      C2C       1  22  22  22     0    -164.870     0.035   0.000   0.000   0.236
 C4   C2 #3      C3C #14    C2C       1  22  22  22     0     165.011     0.035   0.000   0.000   0.236
 C4   C2 #3      C3C #14    C5C       1  22  22   1     0       4.277     0.233   0.000   0.000   0.236
 C5   C3 #4      C2 #3      C3C       1  22  22  22     0     105.436     0.203   0.000   0.000   0.236
 C5   C3 #4      C3C #14    C2C       1  22  22  22     0     124.906     0.232   0.000   0.000   0.236
 C5   C3 #4      C3C #14    C5C       1  22  22   1     0      -0.289     0.236   0.000   0.000   0.236
 C5   C3 #4      C2C #15    C1C       1  22  22   3     0     152.862     0.100   0.000   0.000   0.236
 C5   C3 #4      C2C #15    C3C       1  22  22  22     0    -105.673     0.204   0.000   0.000   0.236
 C5   C3 #4      C2C #15    C4C       1  22  22   1     0       4.277     0.233   0.000   0.000   0.236
 H1   C4 #5      C2 #3      C3C       5   1  22  22     0     -34.016     0.093   0.000   0.000   0.236
 H2   C4 #5      C2 #3      C3C       5   1  22  22     0    -154.433     0.091   0.000   0.000   0.236
 H3   C4 #5      C2 #3      C3C       5   1  22  22     0      86.302     0.095   0.000   0.000   0.236
 H4   C5 #6      C3 #4      C3C       5   1  22  22     0     -53.216     0.007   0.000   0.000   0.236
 H4   C5 #6      C3 #4      C2C       5   1  22  22     0      23.469     0.158   0.000   0.000   0.236
 H5   C5 #6      C3 #4      C3C       5   1  22  22     0    -172.342     0.009   0.000   0.000   0.236
 H5   C5 #6      C3 #4      C2C       5   1  22  22     0     -95.657     0.152   0.000   0.000   0.236
 H6   C5 #6      C3 #4      C3C       5   1  22  22     0      68.764     0.012   0.000   0.000   0.236
 H6   C5 #6      C3 #4      C2C       5   1  22  22     0     145.449     0.146   0.000   0.000   0.236
 C1C  C1 #2      C2 #3      C3C       3   3  22  22     2      31.254     0.000   0.000   0.000   0.000
 C1C  C2C #15    C3 #4      C3C       3  22  22  22     0    -101.465     0.185   0.000   0.000   0.236
 C1C  C2C #15    C3C #14    C5C       3  22  22   1     0    -152.944     0.100   0.000   0.000   0.236
 C1C  C2C #15    C4C #18    H1C       3  22   1   5     0    -179.115     0.000   0.000   0.000   0.236
 C1C  C2C #15    C4C #18    H2C       3  22   1   5     0      60.468     0.000   0.000   0.000   0.236
 C1C  C2C #15    C4C #18    H3C       3  22   1   5     0     -58.797     0.000   0.000   0.000   0.236
 C3C  C2 #3      C3 #4      C2C      22  22  22  22     0     -55.203     0.004   0.000   0.000   0.236
 C3C  C3 #4      C2C #15    C4C      22  22  22   1     0     109.950     0.220   0.000   0.000   0.236
 C3C  C2C #15    C1C #13    O1C      22  22   3   7     0     148.706     0.321   0.000   0.400   0.400
 C3C  C2C #15    C4C #18    H1C      22  22   1   5     0      35.660     0.084   0.000   0.000   0.236
 C3C  C2C #15    C4C #18    H2C      22  22   1   5     0     -84.757     0.086   0.000   0.000   0.236
 C3C  C2C #15    C4C #18    H3C      22  22   1   5     0     155.978     0.082   0.000   0.000   0.236
 C2C  C3 #4      C3C #14    C5C      22  22  22   1     0    -125.195     0.232   0.000   0.000   0.236
 C2C  C3C #14    C5C #17    H4C      22  22   1   5     0    -129.760     0.221   0.000   0.000   0.236
 C2C  C3C #14    C5C #17    H5C      22  22   1   5     0     111.115     0.223   0.000   0.000   0.236
 C2C  C3C #14    C5C #17    H6C      22  22   1   5     0      -7.780     0.226   0.000   0.000   0.236
 O1C  C1C #13    C2C #15    C4C       7   3  22   1     0      -0.121     0.400   0.000   0.400   0.400
 C5C  C3C #14    C2C #15    C4C       1  22  22   1     0      -4.230     0.233   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    11.0296


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    48.893     4.406    21.912   -17.507    41.114     3.373

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      O1 #1       3.596   -0.059    0.122   -0.181    3.699  3.776  0.066 
 C4 #5      O1 #1       3.025    0.336    0.870   -0.534   -4.386  3.747  0.067 
 C5 #6      C1 #2       3.887   -0.067    0.086   -0.153    3.426  3.961  0.068 
 C5 #6      C4 #5       3.314    0.140    0.556   -0.416    0.668  3.938  0.068 
 H1 #7      C1 #2       3.533   -0.027    0.039   -0.066    0.000  3.633  0.027 
 H1 #7      C3 #4       2.812    0.276    0.564   -0.289    0.000  3.633  0.027 
 H1 #7      C5 #6       3.034    0.055    0.226   -0.170    0.000  3.599  0.028 
 H2 #8      O1 #1       3.046   -0.026    0.092   -0.117    0.000  3.280  0.036 
 H2 #8      C1 #2       2.896    0.174    0.413   -0.239    0.000  3.633  0.027 
 H2 #8      C3 #4       3.101    0.038    0.192   -0.154    0.000  3.633  0.027 
 H2 #8      C5 #6       3.641   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H3 #9      O1 #1       3.027   -0.023    0.099   -0.122    0.000  3.280  0.036 
 H3 #9      C1 #2       2.884    0.186    0.431   -0.245    0.000  3.633  0.027 
 H3 #9      C3 #4       3.509   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H4 #10     C2 #3       3.511   -0.026    0.042   -0.069    0.000  3.633  0.027 
 H5 #11     C2 #3       3.382   -0.020    0.068   -0.088    0.000  3.633  0.027 
 H6 #12     C2 #3       2.930    0.141    0.363   -0.222    0.000  3.633  0.027 
 H6 #12     C4 #5       2.967    0.094    0.291   -0.197    0.000  3.599  0.028 
 H6 #12     H1 #7       2.386    0.119    0.298   -0.179    0.000  2.970  0.022 
 C1C #13    C4 #5       3.808   -0.064    0.112   -0.175    3.496  3.961  0.068 
 C1C #13    C5 #6       3.884   -0.067    0.087   -0.154    3.428  3.961  0.068 
 C3C #14    O1 #1       3.595   -0.059    0.122   -0.181    3.700  3.776  0.066 
 C3C #14    H1 #7       2.800    0.295    0.592   -0.297    0.000  3.633  0.027 
 C3C #14    H2 #8       3.501   -0.026    0.044   -0.070    0.000  3.633  0.027 
 C3C #14    H3 #9       3.108    0.035    0.186   -0.152    0.000  3.633  0.027 
 C3C #14    H4 #10      2.848    0.227    0.493   -0.266    0.000  3.633  0.027 
 C3C #14    H5 #11      3.476   -0.025    0.048   -0.073    0.000  3.633  0.027 
 C3C #14    H6 #12      2.949    0.126    0.339   -0.213    0.000  3.633  0.027 
 C2C #15    O1 #1       3.562   -0.055    0.137   -0.192    3.734  3.776  0.066 
 C2C #15    C4 #5       3.629   -0.037    0.203   -0.240   -0.611  3.961  0.068 
 C2C #15    H4 #10      2.959    0.118    0.326   -0.208    0.000  3.633  0.027 
 C2C #15    H5 #11      3.286   -0.009    0.096   -0.106    0.000  3.633  0.027 
 C2C #15    H6 #12      3.561   -0.027    0.035   -0.063    0.000  3.633  0.027 
 O1C #16    O1 #1       3.091    0.009    0.347   -0.338   25.762  3.493  0.076 
 O1C #16    C2 #3       3.562   -0.055    0.137   -0.192    3.734  3.776  0.066 
 O1C #16    C3 #4       3.595   -0.059    0.122   -0.181    3.700  3.776  0.066 
 O1C #16    C3C #14     3.596   -0.059    0.122   -0.181    3.699  3.776  0.066 
 C5C #17    C1 #2       3.884   -0.067    0.087   -0.154    3.428  3.961  0.068 
 C5C #17    C4 #5       3.302    0.153    0.579   -0.426    0.670  3.938  0.068 
 C5C #17    C5 #6       2.979    0.941    1.767   -0.826    0.742  3.938  0.068 
 C5C #17    H1 #7       3.005    0.071    0.252   -0.181    0.000  3.599  0.028 
 C5C #17    H3 #9       3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 C5C #17    H4 #10      2.866    0.180    0.426   -0.246    0.000  3.599  0.028 
 C5C #17    H6 #12      3.065    0.041    0.201   -0.160    0.000  3.599  0.028 
 C5C #17    C1C #13     3.887   -0.067    0.086   -0.153    3.426  3.961  0.068 
 C4C #18    C1 #2       3.808   -0.064    0.112   -0.175    3.496  3.961  0.068 
 C4C #18    C2 #3       3.629   -0.037    0.203   -0.240   -0.611  3.961  0.068 
 C4C #18    C5 #6       3.302    0.153    0.579   -0.426    0.670  3.938  0.068 
 C4C #18    H4 #10      3.031    0.057    0.229   -0.172    0.000  3.599  0.028 
 C4C #18    H5 #11      3.734   -0.027    0.017   -0.044    0.000  3.599  0.028 
 C4C #18    O1C #16     3.025    0.336    0.870   -0.534   -4.386  3.747  0.067 
 C4C #18    C5C #17     3.314    0.140    0.556   -0.416    0.668  3.938  0.068 
 H4C #19    C2 #3       2.959    0.118    0.326   -0.208    0.000  3.633  0.027 
 H4C #19    C3 #4       2.848    0.227    0.493   -0.266    0.000  3.633  0.027 
 H4C #19    C4 #5       3.031    0.057    0.229   -0.172    0.000  3.599  0.028 
 H4C #19    C5 #6       2.866    0.180    0.426   -0.246    0.000  3.599  0.028 
 H4C #19    H1 #7       2.397    0.110    0.283   -0.173    0.000  2.970  0.022 
 H4C #19    H4 #10      2.862   -0.020    0.035   -0.055    0.000  2.970  0.022 
 H4C #19    H6 #12      2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H4C #19    C2C #15     3.511   -0.026    0.042   -0.069    0.000  3.633  0.027 
 H5C #20    C2 #3       3.286   -0.009    0.096   -0.106    0.000  3.633  0.027 
 H5C #20    C3 #4       3.476   -0.025    0.048   -0.073    0.000  3.633  0.027 
 H5C #20    C4 #5       3.734   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H5C #20    C2C #15     3.382   -0.020    0.068   -0.088    0.000  3.633  0.027 
 H6C #21    C2 #3       3.561   -0.027    0.035   -0.063    0.000  3.633  0.027 
 H6C #21    C3 #4       2.949    0.126    0.339   -0.213    0.000  3.633  0.027 
 H6C #21    C5 #6       3.065    0.041    0.201   -0.160    0.000  3.599  0.028 
 H6C #21    H4 #10      2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H6C #21    C2C #15     2.930    0.141    0.363   -0.222    0.000  3.633  0.027 
 H6C #21    C4C #18     2.967    0.094    0.291   -0.197    0.000  3.599  0.028 
 H1C #22    C3 #4       2.800    0.295    0.592   -0.297    0.000  3.633  0.027 
 H1C #22    C5 #6       3.005    0.071    0.252   -0.181    0.000  3.599  0.028 
 H1C #22    H4 #10      2.397    0.110    0.283   -0.173    0.000  2.970  0.022 
 H1C #22    C1C #13     3.533   -0.027    0.039   -0.066    0.000  3.633  0.027 
 H1C #22    C3C #14     2.812    0.276    0.564   -0.289    0.000  3.633  0.027 
 H1C #22    C5C #17     3.034    0.055    0.226   -0.170    0.000  3.599  0.028 
 H1C #22    H6C #21     2.386    0.119    0.298   -0.179    0.000  2.970  0.022 
 H2C #23    C3 #4       3.501   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H2C #23    C1C #13     2.896    0.174    0.413   -0.239    0.000  3.633  0.027 
 H2C #23    C3C #14     3.101    0.038    0.192   -0.154    0.000  3.633  0.027 
 H2C #23    O1C #16     3.046   -0.026    0.092   -0.117    0.000  3.280  0.036 
 H2C #23    C5C #17     3.641   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H3C #24    C3 #4       3.108    0.035    0.186   -0.152    0.000  3.633  0.027 
 H3C #24    C5 #6       3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H3C #24    C1C #13     2.884    0.186    0.431   -0.245    0.000  3.633  0.027 
 H3C #24    C3C #14     3.509   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H3C #24    O1C #16     3.027   -0.023    0.099   -0.122    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VABLIT

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C1 #2        37    C2 #3        37    C3 #4        37
 C4 #5        37    C5 #6        37    N2 #7        38    C6 #8        37
 N3 #9        38    C7 #10       37    N4 #11       40    N5 #12        8
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18       28    H6 #19       23    H7 #20        5
 H8 #21        5    H9 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C1 #2       CB     C2 #3       CB     C3 #4       CB  
 C4 #5       CB     C5 #6       CB     N2 #7       NPYD   C6 #8       CB  
 N3 #9       NPYD   C7 #10      CB     N4 #11      NC=N   N5 #12      NR  
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HNCN   H6 #19      HNR    H7 #20      HC  
 H8 #21      HC     H9 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C1 #2      0.160    C2 #3     -0.150    C3 #4     -0.150
 C4 #5      0.000    C5 #6      0.620    N2 #7     -0.620    C6 #8      0.470
 N3 #9     -0.620    C7 #10     0.410    N4 #11    -0.511    N5 #12    -0.619
 C8 #13     0.270    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.400    H6 #19     0.360    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    N2 #7      0.000    C6 #8      0.000
 N3 #9      0.000    C7 #10     0.000    N4 #11     0.000    N5 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     13.61554
 
 Bond Stretching          2.35680
 Angle Bending            6.37192
 Out-of-Plane Bending    -0.72156
 Stretch-Bend            -0.00693
 Bond Torsion
     Rotatable Bonds      4.81471
     Ring Bonds           0.06864
     Total Torsion        4.88335
 Nonbonded
     vdW Repulsion       54.38098
     vdW Attraction     -23.80027
     Net vdW             30.58071
 Electrostatic          -29.84874
 
     RMS gradient =  1.67E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         38   37     0      1.351    1.333    0.018     0.127     5.737
 N1 #1      C5 #6         38   37     0      1.335    1.333    0.002     0.002     5.737
 C1 #2      C2 #3         37   37     0      1.377    1.374    0.003     0.004     5.573
 C1 #2      H1 #14        37    5     0      1.087    1.084    0.003     0.003     5.306
 C2 #3      C3 #4         37   37     0      1.385    1.374    0.011     0.051     5.573
 C2 #3      H2 #15        37    5     0      1.084    1.084    0.000     0.000     5.306
 C3 #4      C4 #5         37   37     0      1.416    1.374    0.042     0.658     5.573
 C3 #4      H3 #16        37    5     0      1.087    1.084    0.003     0.003     5.306
 C4 #5      C5 #6         37   37     0      1.397    1.374    0.023     0.197     5.573
 C4 #5      C7 #10        37   37     0      1.404    1.374    0.030     0.341     5.573
 C5 #6      N2 #7         37   38     0      1.325    1.333   -0.008     0.029     5.737
 N2 #7      C6 #8         38   37     0      1.333    1.333    0.000     0.000     5.737
 C6 #8      N3 #9         37   38     0      1.333    1.333    0.000     0.000     5.737
 C6 #8      H4 #17        37    5     0      1.085    1.084    0.001     0.000     5.306
 N3 #9      C7 #10        38   37     0      1.348    1.333    0.015     0.085     5.737
 C7 #10     N4 #11        37   40     0      1.431    1.398    0.033     0.448     6.168
 N4 #11     N5 #12        40    8     0      1.425    1.390    0.035     0.303     3.710
 N4 #11     H5 #18        40   28     0      1.022    1.018    0.004     0.008     6.576
 N5 #12     C8 #13         8    1     0      1.461    1.451    0.010     0.034     5.084
 N5 #12     H6 #19         8   23     0      1.030    1.019    0.011     0.059     6.490
 C8 #13     H7 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #13     H8 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #13     H9 #22         1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.3568


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   38   37    0     119.548    115.406      4.142      0.396      1.085
 N1   C1 #2      C2    38   37   37    0     123.758    126.139     -2.381      0.075      0.596
 N1   C1 #2      H1    38   37    5    0     115.022    115.588     -0.566      0.005      0.693
 C2   C1 #2      H1    37   37    5    0     121.220    120.571      0.649      0.005      0.563
 C1   C2 #3      C3    37   37   37    0     117.227    119.977     -2.750      0.113      0.669
 C1   C2 #3      H2    37   37    5    0     121.135    120.571      0.564      0.004      0.563
 C3   C2 #3      H2    37   37    5    0     121.638    120.571      1.067      0.014      0.563
 C2   C3 #4      C4    37   37   37    0     119.879    119.977     -0.098      0.000      0.669
 C2   C3 #4      H3    37   37    5    0     119.130    120.571     -1.441      0.026      0.563
 C4   C3 #4      H3    37   37    5    0     120.985    120.571      0.414      0.002      0.563
 C3   C4 #5      C5    37   37   37    0     118.573    119.977     -1.404      0.029      0.669
 C3   C4 #5      C7    37   37   37    0     125.637    119.977      5.660      0.451      0.669
 C5   C4 #5      C7    37   37   37    0     115.788    119.977     -4.189      0.265      0.669
 N1   C5 #6      C4    38   37   37    0     121.008    126.139     -5.131      0.356      0.596
 N1   C5 #6      N2    38   37   38    0     116.898    128.938    -12.040      2.497      0.725
 C4   C5 #6      N2    37   37   38    0     122.094    126.139     -4.045      0.220      0.596
 C5   N2 #7      C6    37   38   37    0     117.524    115.406      2.118      0.105      1.085
 N2   C6 #8      N3    38   37   38    0     126.242    128.938     -2.696      0.118      0.725
 N2   C6 #8      H4    38   37    5    0     116.764    115.588      1.176      0.021      0.693
 N3   C6 #8      H4    38   37    5    0     116.994    115.588      1.406      0.030      0.693
 C6   N3 #9      C7    37   38   37    0     115.986    115.406      0.580      0.008      1.085
 C4   C7 #10     N3    37   37   38    0     122.325    126.139     -3.814      0.195      0.596
 C4   C7 #10     N4    37   37   40    0     119.605    121.633     -2.028      0.096      1.045
 N3   C7 #10     N4    38   37   40    0     118.028    123.755     -5.727      0.766      1.024
 C7   N4 #11     N5    37   40    8    0     116.238    112.920      3.318      0.287      1.216
 C7   N4 #11     H5    37   40   28    0     108.493    110.288     -1.795      0.047      0.662
 N5   N4 #11     H5     8   40   28    0     111.998    111.915      0.083      0.000      0.764
 N4   N5 #12     C8    40    8    1    0     107.913    105.609      2.304      0.156      1.363
 N4   N5 #12     H6    40    8   23    0     108.240    108.120      0.120      0.000      0.819
 C8   N5 #12     H6     1    8   23    0     108.117    109.062     -0.945      0.015      0.763
 N5   C8 #13     H7     8    1    5    0     111.062    110.297      0.765      0.008      0.653
 N5   C8 #13     H8     8    1    5    0     109.401    110.297     -0.896      0.012      0.653
 N5   C8 #13     H9     8    1    5    0     111.604    110.297      1.307      0.024      0.653
 H7   C8 #13     H8     5    1    5    0     107.639    108.836     -1.197      0.016      0.516
 H7   C8 #13     H9     5    1    5    0     109.026    108.836      0.190      0.000      0.516
 H8   C8 #13     H9     5    1    5    0     107.980    108.836     -0.856      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.3719


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   38   37    0     119.548      4.142      0.018     -0.064     -0.342
 C5   N1 #1      C1    37   38   37    0     119.548      4.142      0.002     -0.008     -0.342
 N1   C1 #2      C2    38   37   37    0     123.758     -2.381      0.018      0.050     -0.466
 C2   C1 #2      N1    37   37   38    0     123.758     -2.381      0.003      0.008     -0.424
 N1   C1 #2      H1    38   37    5    0     115.022     -0.566      0.018     -0.010      0.389
 H1   C1 #2      N1     5   37   38    0     115.022     -0.566      0.003     -0.001      0.267
 C2   C1 #2      H1    37   37    5    0     121.220      0.649      0.003      0.001      0.250
 H1   C1 #2      C2     5   37   37    0     121.220      0.649      0.003      0.001      0.279
 C1   C2 #3      C3    37   37   37    0     117.227     -2.750      0.003      0.009     -0.411
 C3   C2 #3      C1    37   37   37    0     117.227     -2.750      0.011      0.032     -0.411
 C1   C2 #3      H2    37   37    5    0     121.135      0.564      0.003      0.001      0.250
 H2   C2 #3      C1     5   37   37    0     121.135      0.564      0.000      0.000      0.279
 C3   C2 #3      H2    37   37    5    0     121.638      1.067      0.011      0.008      0.250
 H2   C2 #3      C3     5   37   37    0     121.638      1.067      0.000      0.000      0.279
 C2   C3 #4      C4    37   37   37    0     119.879     -0.098      0.011      0.001     -0.411
 C4   C3 #4      C2    37   37   37    0     119.879     -0.098      0.042      0.004     -0.411
 C2   C3 #4      H3    37   37    5    0     119.130     -1.441      0.011     -0.010      0.250
 H3   C3 #4      C2     5   37   37    0     119.130     -1.441      0.003     -0.003      0.279
 C4   C3 #4      H3    37   37    5    0     120.985      0.414      0.042      0.011      0.250
 H3   C3 #4      C4     5   37   37    0     120.985      0.414      0.003      0.001      0.279
 C3   C4 #5      C5    37   37   37    0     118.573     -1.404      0.042      0.061     -0.411
 C5   C4 #5      C3    37   37   37    0     118.573     -1.404      0.023      0.033     -0.411
 C3   C4 #5      C7    37   37   37    0     125.637      5.660      0.042     -0.247     -0.411
 C7   C4 #5      C3    37   37   37    0     125.637      5.660      0.030     -0.176     -0.411
 C5   C4 #5      C7    37   37   37    0     115.788     -4.189      0.023      0.098     -0.411
 C7   C4 #5      C5    37   37   37    0     115.788     -4.189      0.030      0.130     -0.411
 N1   C5 #6      C4    38   37   37    0     121.008     -5.131      0.002      0.013     -0.466
 C4   C5 #6      N1    37   37   38    0     121.008     -5.131      0.023      0.124     -0.424
 N1   C5 #6      N2    38   37   38    0     116.898    -12.040      0.002      0.035     -0.516
 N2   C5 #6      N1    38   37   38    0     116.898    -12.040     -0.008     -0.129     -0.516
 C4   C5 #6      N2    37   37   38    0     122.094     -4.045      0.023      0.098     -0.424
 N2   C5 #6      C4    38   37   37    0     122.094     -4.045     -0.008     -0.039     -0.466
 C5   N2 #7      C6    37   38   37    0     117.524      2.118     -0.008      0.015     -0.342
 C6   N2 #7      C5    37   38   37    0     117.524      2.118      0.000      0.000     -0.342
 N2   C6 #8      N3    38   37   38    0     126.242     -2.696      0.000      0.000     -0.516
 N3   C6 #8      N2    38   37   38    0     126.242     -2.696      0.000      0.001     -0.516
 N2   C6 #8      H4    38   37    5    0     116.764      1.176      0.000      0.000      0.389
 H4   C6 #8      N2     5   37   38    0     116.764      1.176      0.001      0.001      0.267
 N3   C6 #8      H4    38   37    5    0     116.994      1.406      0.000      0.000      0.389
 H4   C6 #8      N3     5   37   38    0     116.994      1.406      0.001      0.001      0.267
 C6   N3 #9      C7    37   38   37    0     115.986      0.580      0.000      0.000     -0.342
 C7   N3 #9      C6    37   38   37    0     115.986      0.580      0.015     -0.007     -0.342
 C4   C7 #10     N3    37   37   38    0     122.325     -3.814      0.030      0.122     -0.424
 N3   C7 #10     C4    38   37   37    0     122.325     -3.814      0.015      0.065     -0.466
 C4   C7 #10     N4    37   37   40    0     119.605     -2.028      0.030     -0.066      0.429
 N4   C7 #10     C4    40   37   37    0     119.605     -2.028      0.033     -0.151      0.901
 N3   C7 #10     N4    38   37   40    0     118.028     -5.727      0.015     -0.063      0.300
 N4   C7 #10     N3    40   37   38    0     118.028     -5.727      0.033     -0.142      0.300
 C7   N4 #11     N5    37   40    8    0     116.238      3.318      0.033      0.082      0.300
 N5   N4 #11     C7     8   40   37    0     116.238      3.318      0.035      0.087      0.300
 C7   N4 #11     H5    37   40   28    0     108.493     -1.795      0.033     -0.063      0.423
 H5   N4 #11     C7    28   40   37    0     108.493     -1.795      0.004     -0.003      0.186
 N5   N4 #11     H5     8   40   28    0     111.998      0.083      0.035      0.002      0.300
 H5   N4 #11     N5    28   40    8    0     111.998      0.083      0.004      0.000      0.100
 N4   N5 #12     C8    40    8    1    0     107.913      2.304      0.035      0.061      0.300
 C8   N5 #12     N4     1    8   40    0     107.913      2.304      0.010      0.017      0.300
 N4   N5 #12     H6    40    8   23    0     108.240      0.120      0.035      0.003      0.300
 H6   N5 #12     N4    23    8   40    0     108.240      0.120      0.011      0.000      0.100
 C8   N5 #12     H6     1    8   23    0     108.117     -0.945      0.010     -0.007      0.309
 H6   N5 #12     C8    23    8    1    0     108.117     -0.945      0.011     -0.004      0.135
 N5   C8 #13     H7     8    1    5    0     111.062      0.765      0.010      0.007      0.358
 H7   C8 #13     N5     5    1    8    0     111.062      0.765      0.002      0.000      0.027
 N5   C8 #13     H8     8    1    5    0     109.401     -0.896      0.010     -0.008      0.358
 H8   C8 #13     N5     5    1    8    0     109.401     -0.896      0.001      0.000      0.027
 N5   C8 #13     H9     8    1    5    0     111.604      1.307      0.010      0.011      0.358
 H9   C8 #13     N5     5    1    8    0     111.604      1.307      0.002      0.000      0.027
 H7   C8 #13     H8     5    1    5    0     107.639     -1.197      0.002     -0.001      0.115
 H8   C8 #13     H7     5    1    5    0     107.639     -1.197      0.001      0.000      0.115
 H7   C8 #13     H9     5    1    5    0     109.026      0.190      0.002      0.000      0.115
 H9   C8 #13     H7     5    1    5    0     109.026      0.190      0.002      0.000      0.115
 H8   C8 #13     H9     5    1    5    0     107.980     -0.856      0.001      0.000      0.115
 H9   C8 #13     H8     5    1    5    0     107.980     -0.856      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0069


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   H1 #14        38 37 37  5         0.230       0.000      0.046
 N1   C1   H1   C2 #3         38 37  5 37        -0.211       0.000      0.046
 C2   C1   H1   N1 #1         37 37  5 38         0.223       0.000      0.046
 C1   C2   C3   H2 #15        37 37 37  5         0.237       0.000      0.015
 C1   C2   H2   C3 #4         37 37  5 37        -0.246       0.000      0.015
 C3   C2   H2   C1 #2         37 37  5 37         0.248       0.000      0.015
 C2   C3   C4   H3 #16        37 37 37  5         0.789       0.000      0.015
 C2   C3   H3   C4 #5         37 37  5 37        -0.783       0.000      0.015
 C4   C3   H3   C2 #3         37 37  5 37         0.798       0.000      0.015
 C3   C4   C5   C7 #10        37 37 37 37         0.382       0.000      0.035
 C3   C4   C7   C5 #6         37 37 37 37        -0.412       0.000      0.035
 C5   C4   C7   C3 #4         37 37 37 37         0.372       0.000      0.035
 N1   C5   C4   N2 #7         38 37 37 38        -0.140       0.000      0.035
 N1   C5   N2   C4 #5         38 37 38 37         0.134       0.000      0.035
 C4   C5   N2   N1 #1         37 37 38 38        -0.142       0.000      0.035
 N2   C6   N3   H4 #17        38 37 38  5         0.075       0.000      0.084
 N2   C6   H4   N3 #9         38 37  5 38        -0.068       0.000      0.084
 N3   C6   H4   N2 #7         38 37  5 38         0.068       0.000      0.084
 C4   C7   N3   N4 #11        37 37 38 40         2.076       0.003      0.035
 C4   C7   N4   N3 #9         37 37 40 38        -2.018       0.003      0.035
 N3   C7   N4   C4 #5         38 37 40 37         1.987       0.003      0.035
 C7   N4   N5   H5 #18        37 40  8 28       -49.023      -0.263     -0.005
 C7   N4   H5   N5 #12        37 40 28  8        45.566      -0.228     -0.005
 N5   N4   H5   C7 #10         8 40 28 37       -46.916      -0.241     -0.005
 N4   N5   C8   H6 #19        40  8  1 23       -57.980       0.000      0.000
 N4   N5   H6   C8 #13        40  8 23  1        58.151       0.000      0.000
 C8   N5   H6   N4 #11         1  8 23 40       -58.086       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.7216


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3       38  37  37  37     0       0.297     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #3      H2       38  37  37   5     0    -179.426     0.001   0.000   7.000   0.000
 N1   C5 #6      C4 #5      C3       38  37  37  37     0       1.063     0.002   0.000   7.000   0.000
 N1   C5 #6      C4 #5      C7       38  37  37  37     0    -179.361     0.001   0.000   7.000   0.000
 N1   C5 #6      N2 #7      C6       38  37  38  37     0    -179.180     0.001   0.000   7.000   0.000
 C1   N1 #1      C5 #6      C4       37  38  37  37     0      -0.666     0.001   0.000   7.000   0.000
 C1   N1 #1      C5 #6      N2       37  38  37  38     0     179.178     0.001   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4       37  37  37  37     0       0.128     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H3       37  37  37   5     0    -178.969     0.002   0.000   7.000   0.000
 C2   C1 #2      N1 #1      C5       37  37  38  37     0      -0.033     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C5       37  37  37  37     0      -0.781     0.001   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C7       37  37  37  37     0     179.689     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      H1       37  37  37   5     0    -179.972     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      N2       37  37  37  38     0    -178.772     0.003   0.000   7.000   0.000
 C3   C4 #5      C7 #10     N3       37  37  37  38     0     177.292     0.016   0.000   7.000   0.000
 C3   C4 #5      C7 #10     N4       37  37  37  40     0      -0.320     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      H2       37  37  37   5     0     179.849     0.000   0.000   7.000   0.000
 C4   C5 #6      N2 #7      C6       37  37  38  37     0       0.661     0.001   0.000   7.000   0.000
 C4   C7 #10     N3 #9      C6       37  37  38  37     0       2.091     0.009   0.000   7.000   0.000
 C4   C7 #10     N4 #11     N5       37  37  40   8     0    -178.895     0.001   0.000   4.000   0.000
 C4   C7 #10     N4 #11     H5       37  37  40  28     0     -51.652     2.353   0.715   2.628   3.355
 C5   N1 #1      C1 #2      H1       37  38  37   5     0    -179.779     0.000   0.000   7.000   0.000
 C5   C4 #5      C3 #4      H3       37  37  37   5     0     178.299     0.006   0.000   7.000   0.000
 C5   C4 #5      C7 #10     N3       37  37  37  38     0      -2.250     0.011   0.000   7.000   0.000
 C5   C4 #5      C7 #10     N4       37  37  37  40     0    -179.862     0.000   0.000   7.000   0.000
 C5   N2 #7      C6 #8      N3       37  38  37  38     0      -0.881     0.002   0.000   7.000   0.000
 C5   N2 #7      C6 #8      H4       37  38  37   5     0     179.203     0.001   0.000   7.000   0.000
 N2   C5 #6      C4 #5      C7       38  37  37  37     0       0.804     0.001   0.000   7.000   0.000
 N2   C6 #8      N3 #9      C7       38  37  38  37     0      -0.484     0.001   0.000   7.000   0.000
 C6   N3 #9      C7 #10     N4       37  38  37  40     0     179.739     0.000   0.000   7.000   0.000
 N3   C7 #10     N4 #11     N5       38  37  40   8     0       3.391     0.014   0.000   4.000   0.000
 N3   C7 #10     N4 #11     H5       38  37  40  28     0     130.634     2.304   0.000   4.000   0.000
 C7   C4 #5      C3 #4      H3       37  37  37   5     0      -1.232     0.003   0.000   7.000   0.000
 C7   N3 #9      C6 #8      H4       37  38  37   5     0     179.431     0.001   0.000   7.000   0.000
 C7   N4 #11     N5 #12     C8       37  40   8   1     0    -118.872     0.375   0.000   0.000   0.375
 C7   N4 #11     N5 #12     H6       37  40   8  23     0      -2.088     0.374   0.000   0.000   0.375
 N4   N5 #12     C8 #13     H7       40   8   1   5     0     -62.036    -0.233   0.000  -0.300   0.500
 N4   N5 #12     C8 #13     H8       40   8   1   5     0     179.286     0.000   0.000  -0.300   0.500
 N4   N5 #12     C8 #13     H9       40   8   1   5     0      59.850    -0.224   0.000  -0.300   0.500
 C8   N5 #12     N4 #11     H5        1   8  40  28     0     115.641     0.370   0.000   0.000   0.375
 H1   C1 #2      C2 #3      H2        5  37  37   5     0       0.305     0.000   0.000   7.000   0.000
 H2   C2 #3      C3 #4      H3        5  37  37   5     0       0.753     0.001   0.000   7.000   0.000
 H5   N4 #11     N5 #12     H6       28  40   8  23     0    -127.575     0.360   0.000   0.000   0.375
 H6   N5 #12     C8 #13     H7       23   8   1   5     0    -178.899     0.000  -0.152  -0.440   0.357
 H6   N5 #12     C8 #13     H8       23   8   1   5     0      62.423    -0.455  -0.152  -0.440   0.357
 H6   N5 #12     C8 #13     H9       23   8   1   5     0     -57.013    -0.425  -0.152  -0.440   0.357

   TOTAL TORSION STRAIN ENERGY =     4.8833


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     5.547    30.581    54.381   -23.800   -29.849     4.815

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       2.764    2.623    4.033   -1.410    8.232  3.995  0.065 
 C4 #5      C1 #2       2.721    5.098    7.291   -2.193    0.000  4.193  0.068 
 C5 #6      C2 #3       2.775    4.246    6.185   -1.939   -8.200  4.193  0.068 
 N2 #7      C1 #2       3.510    0.021    0.325   -0.304   -6.941  3.995  0.065 
 N2 #7      C2 #3       4.098   -0.064    0.047   -0.111    7.445  3.995  0.065 
 N2 #7      C3 #4       3.649   -0.033    0.203   -0.236    6.262  3.995  0.065 
 C6 #8      N1 #1       3.479    0.039    0.360   -0.322  -20.563  3.995  0.065 
 C6 #8      C1 #2       4.593   -0.054    0.021   -0.075    5.379  4.193  0.068 
 C6 #8      C3 #4       4.097   -0.067    0.091   -0.158   -5.645  4.193  0.068 
 C6 #8      C4 #5       2.683    5.796    8.194   -2.398    0.000  4.193  0.068 
 N3 #9      N1 #1       4.069   -0.059    0.024   -0.082   30.987  3.735  0.072 
 N3 #9      C3 #4       3.734   -0.050    0.153   -0.203    6.121  3.995  0.065 
 N3 #9      C5 #6       2.735    2.922    4.428   -1.506  -34.373  3.995  0.065 
 C7 #10     N1 #1       3.615   -0.023    0.228   -0.251  -17.275  3.995  0.065 
 C7 #10     C1 #2       4.121   -0.067    0.085   -0.152    5.223  4.193  0.068 
 C7 #10     C2 #3       3.747   -0.007    0.275   -0.282   -4.034  4.193  0.068 
 C7 #10     N2 #7       2.715    3.150    4.729   -1.579  -22.896  3.995  0.065 
 N4 #11     C2 #3       4.321   -0.060    0.030   -0.090    5.824  4.055  0.068 
 N4 #11     C3 #4       2.938    1.629    2.721   -1.092    6.390  4.055  0.068 
 N4 #11     C5 #6       3.694   -0.031    0.218   -0.249  -21.073  4.055  0.068 
 N4 #11     N2 #7       4.146   -0.059    0.024   -0.083   25.074  3.816  0.072 
 N4 #11     C6 #8       3.583    0.011    0.315   -0.304  -16.463  4.055  0.068 
 N5 #12     C3 #4       4.358   -0.062    0.033   -0.095    6.994  4.115  0.069 
 N5 #12     C4 #5       3.719   -0.023    0.245   -0.268    0.000  4.115  0.069 
 N5 #12     C6 #8       4.029   -0.068    0.090   -0.159  -23.683  4.115  0.069 
 N5 #12     N3 #9       2.696    2.794    4.302   -1.507   34.802  3.895  0.070 
 C8 #13     C4 #5       4.578   -0.047    0.015   -0.062    0.000  4.075  0.067 
 C8 #13     N3 #9       3.683   -0.064    0.118   -0.182  -14.890  3.843  0.069 
 C8 #13     C7 #10      3.404    0.166    0.595   -0.429    7.983  4.075  0.067 
 H1 #14     C3 #4       3.361    0.002    0.110   -0.108   -1.643  3.793  0.025 
 H1 #14     C4 #5       3.806   -0.025    0.024   -0.048    0.000  3.793  0.025 
 H1 #14     C5 #6       3.271    0.023    0.152   -0.129    6.973  3.793  0.025 
 H2 #15     N1 #1       3.381   -0.032    0.041   -0.073   -6.750  3.450  0.032 
 H2 #15     C4 #5       3.420   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H2 #15     C5 #6       3.858   -0.024    0.020   -0.044    7.903  3.793  0.025 
 H2 #15     H1 #14      2.501    0.044    0.176   -0.132    2.197  2.970  0.022 
 H3 #16     C1 #2       3.346    0.005    0.116   -0.111    1.760  3.793  0.025 
 H3 #16     C5 #6       3.413   -0.006    0.092   -0.098    6.689  3.793  0.025 
 H3 #16     C7 #10      2.802    0.465    0.814   -0.349    5.371  3.793  0.025 
 H3 #16     N4 #11      2.663    0.483    0.875   -0.391   -9.380  3.563  0.030 
 H3 #16     H2 #15      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H4 #17     C4 #5       3.768   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H4 #17     C5 #6       3.243    0.032    0.168   -0.136    7.034  3.793  0.025 
 H4 #17     C7 #10      3.253    0.029    0.162   -0.134    4.638  3.793  0.025 
 H5 #18     C3 #4       2.768    0.138    0.378   -0.240   -7.071  3.403  0.031 
 H5 #18     C4 #5       2.638    0.309    0.635   -0.327    0.000  3.403  0.031 
 H5 #18     C8 #13      3.011   -0.019    0.095   -0.115    8.788  3.276  0.033 
 H5 #18     H3 #16      2.307    0.067    0.213   -0.146    8.453  2.792  0.021 
 H6 #19     C6 #8       3.402   -0.031    0.031   -0.063   16.275  3.403  0.031 
 H6 #19     N3 #9       2.121    0.044    0.159   -0.115  -34.135  2.540  0.018 
 H6 #19     C7 #10      2.400    1.022    1.620   -0.598   15.006  3.403  0.031 
 H6 #19     H5 #18      2.743   -0.020    0.012   -0.031   12.840  2.614  0.022 
 H7 #20     C7 #10      3.903   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H7 #20     N4 #11      2.615    0.609    1.049   -0.440    0.000  3.563  0.030 
 H7 #20     H6 #19      2.955   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H8 #21     N4 #11      3.289   -0.019    0.081   -0.100    0.000  3.563  0.030 
 H8 #21     H6 #19      2.385    0.028    0.146   -0.118    0.000  2.792  0.021 
 H9 #22     N3 #9       3.531   -0.031    0.024   -0.055    0.000  3.450  0.032 
 H9 #22     C7 #10      3.341    0.006    0.118   -0.112    0.000  3.793  0.025 
 H9 #22     N4 #11      2.606    0.637    1.087   -0.450    0.000  3.563  0.030 
 H9 #22     H6 #19      2.384    0.029    0.147   -0.118    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VABROF

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S          11
 SUBRING  1 has  2 PI electrons
       PI PAIR ON O OR S          12
       PI PAIR ON O OR S          13
 SUBRING  2 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         3    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    O1 #10        6    O2 #11        6    O3 #12        6
 O4 #13        6    O5 #14        7    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       C=OR   C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     O1 #10      OR     O2 #11      OR     O3 #12      OR  
 O4 #13      OR     O5 #14      O=CR   H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.560    C2 #2      0.280    C3 #3      0.280    C4 #4      0.341
 C5 #5      0.449    C6 #6      0.280    C7 #7      0.560    C8 #8      0.000
 C9 #9      0.000    O1 #10    -0.560    O2 #11    -0.560    O3 #12    -0.560
 O4 #13    -0.560    O5 #14    -0.570    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.060    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    O1 #10     0.000    O2 #11     0.000    O3 #12     0.000
 O4 #13     0.000    O5 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000    H14 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     53.81788
 
 Bond Stretching          1.06769
 Angle Bending            5.51582
 Out-of-Plane Bending     0.08612
 Stretch-Bend             0.24455
 Bond Torsion
     Rotatable Bonds      4.72889
     Ring Bonds          16.91910
     Total Torsion       21.64799
 Nonbonded
     vdW Repulsion       33.09364
     vdW Attraction     -23.59385
     Net vdW              9.49980
 Electrostatic           15.75591
 
     RMS gradient =  2.24E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    1     0      1.519    1.508    0.011     0.040     4.258
 C1 #1      O1 #10         1    6     0      1.425    1.418    0.007     0.018     5.047
 C1 #1      O2 #11         1    6     0      1.436    1.418    0.018     0.108     5.047
 C1 #1      H1 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #2      C3 #3          1    1     0      1.501    1.508   -0.007     0.014     4.258
 C2 #2      O4 #13         1    6     0      1.432    1.418    0.014     0.073     5.047
 C2 #2      H2 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #3      C4 #4          1    1     0      1.526    1.508    0.018     0.099     4.258
 C3 #3      O3 #12         1    6     0      1.431    1.418    0.013     0.060     5.047
 C3 #3      H3 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #4      C5 #5          1    3     0      1.517    1.492    0.025     0.178     4.190
 C4 #4      O2 #11         1    6     0      1.440    1.418    0.022     0.166     5.047
 C4 #4      H4 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      O5 #14         3    7     0      1.228    1.222    0.006     0.028    12.950
 C5 #5      H5 #19         3    5     0      1.104    1.101    0.003     0.003     4.650
 C6 #6      O1 #10         1    6     0      1.422    1.418    0.004     0.005     5.047
 C6 #6      H6 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #6      H7 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #6      H8 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #7      C8 #8          1    1     0      1.525    1.508    0.017     0.089     4.258
 C7 #7      C9 #9          1    1     0      1.522    1.508    0.014     0.059     4.258
 C7 #7      O3 #12         1    6     0      1.431    1.418    0.013     0.061     5.047
 C7 #7      O4 #13         1    6     0      1.430    1.418    0.012     0.048     5.047
 C8 #8      H9 #23         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      H10 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      H11 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #9      H12 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H13 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H14 #28        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.0677


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1    1    6    0     109.264    108.133      1.131      0.028      0.992
 C2   C1 #1      O2     1    1    6    0     105.649    108.133     -2.484      0.137      0.992
 C2   C1 #1      H1     1    1    5    0     111.610    110.549      1.061      0.016      0.636
 O1   C1 #1      O2     6    1    6    0     110.129    111.368     -1.239      0.039      1.156
 O1   C1 #1      H1     6    1    5    0     110.944    108.577      2.367      0.094      0.781
 O2   C1 #1      H1     6    1    5    0     109.112    108.577      0.535      0.005      0.781
 C1   C2 #2      C3     1    1    1    0     103.190    109.608     -6.418      0.803      0.851
 C1   C2 #2      O4     1    1    6    0     111.971    108.133      3.838      0.312      0.992
 C1   C2 #2      H2     1    1    5    0     114.034    110.549      3.485      0.165      0.636
 C3   C2 #2      O4     1    1    6    0     104.452    108.133     -3.681      0.302      0.992
 C3   C2 #2      H2     1    1    5    0     113.500    110.549      2.951      0.119      0.636
 O4   C2 #2      H2     6    1    5    0     109.225    108.577      0.648      0.007      0.781
 C2   C3 #3      C4     1    1    1    0     103.939    109.608     -5.669      0.623      0.851
 C2   C3 #3      O3     1    1    6    0     105.746    108.133     -2.387      0.126      0.992
 C2   C3 #3      H3     1    1    5    0     112.417    110.549      1.868      0.048      0.636
 C4   C3 #3      O3     1    1    6    0     112.110    108.133      3.977      0.334      0.992
 C4   C3 #3      H3     1    1    5    0     113.306    110.549      2.757      0.104      0.636
 O3   C3 #3      H3     6    1    5    0     109.027    108.577      0.450      0.003      0.781
 C3   C4 #4      C5     1    1    3    0     113.134    107.517      5.617      0.516      0.777
 C3   C4 #4      O2     1    1    6    0     108.358    108.133      0.225      0.001      0.992
 C3   C4 #4      H4     1    1    5    0     112.929    110.549      2.380      0.078      0.636
 C5   C4 #4      O2     3    1    6    0     106.792    104.112      2.680      0.082      0.528
 C5   C4 #4      H4     3    1    5    0     107.221    108.385     -1.164      0.019      0.650
 O2   C4 #4      H4     6    1    5    0     108.131    108.577     -0.446      0.003      0.781
 C4   C5 #5      O5     1    3    7    0     125.255    124.410      0.845      0.015      0.938
 C4   C5 #5      H5     1    3    5    0     114.674    117.280     -2.606      0.122      0.808
 O5   C5 #5      H5     7    3    5    0     119.963    123.439     -3.476      0.182      0.670
 O1   C6 #6      H6     6    1    5    0     108.223    108.577     -0.354      0.002      0.781
 O1   C6 #6      H7     6    1    5    0     110.567    108.577      1.990      0.067      0.781
 O1   C6 #6      H8     6    1    5    0     110.840    108.577      2.263      0.086      0.781
 H6   C6 #6      H7     5    1    5    0     108.490    108.836     -0.346      0.001      0.516
 H6   C6 #6      H8     5    1    5    0     108.424    108.836     -0.412      0.002      0.516
 H7   C6 #6      H8     5    1    5    0     110.216    108.836      1.380      0.021      0.516
 C8   C7 #7      C9     1    1    1    0     111.086    109.608      1.478      0.040      0.851
 C8   C7 #7      O3     1    1    6    0     108.634    108.133      0.501      0.005      0.992
 C8   C7 #7      O4     1    1    6    0     109.365    108.133      1.232      0.033      0.992
 C9   C7 #7      O3     1    1    6    0     109.230    108.133      1.097      0.026      0.992
 C9   C7 #7      O4     1    1    6    0     108.779    108.133      0.646      0.009      0.992
 O3   C7 #7      O4     6    1    6    0     109.734    111.368     -1.634      0.068      1.156
 C7   C8 #8      H9     1    1    5    0     111.249    110.549      0.700      0.007      0.636
 C7   C8 #8      H10    1    1    5    0     111.257    110.549      0.708      0.007      0.636
 C7   C8 #8      H11    1    1    5    0     110.731    110.549      0.182      0.000      0.636
 H9   C8 #8      H10    5    1    5    0     109.220    108.836      0.384      0.002      0.516
 H9   C8 #8      H11    5    1    5    0     107.041    108.836     -1.795      0.037      0.516
 H10  C8 #8      H11    5    1    5    0     107.168    108.836     -1.668      0.032      0.516
 C7   C9 #9      H12    1    1    5    0     111.326    110.549      0.777      0.008      0.636
 C7   C9 #9      H13    1    1    5    0     111.355    110.549      0.806      0.009      0.636
 C7   C9 #9      H14    1    1    5    0     110.496    110.549     -0.053      0.000      0.636
 H12  C9 #9      H13    5    1    5    0     109.237    108.836      0.401      0.002      0.516
 H12  C9 #9      H14    5    1    5    0     107.074    108.836     -1.762      0.036      0.516
 H13  C9 #9      H14    5    1    5    0     107.174    108.836     -1.662      0.032      0.516
 C1   O1 #10     C6     1    6    1    0     111.830    106.926      4.904      0.609      1.197
 C1   O2 #11     C4     1    6    1    0     107.264    106.926      0.338      0.003      1.197
 C3   O3 #12     C7     1    6    1    0     106.409    106.926     -0.517      0.007      1.197
 C2   O4 #13     C7     1    6    1    0     105.197    106.926     -1.729      0.079      1.197

     TOTAL ANGLE STRAIN ENERGY =     5.5158


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1    1    6    0     109.264      1.131      0.011      0.006      0.173
 O1   C1 #1      C2     6    1    1    0     109.264      1.131      0.007      0.008      0.417
 C2   C1 #1      O2     1    1    6    0     105.649     -2.484      0.011     -0.012      0.173
 O2   C1 #1      C2     6    1    1    0     105.649     -2.484      0.018     -0.046      0.417
 C2   C1 #1      H1     1    1    5    0     111.610      1.061      0.011      0.007      0.227
 H1   C1 #1      C2     5    1    1    0     111.610      1.061      0.003      0.001      0.070
 O1   C1 #1      O2     6    1    6    0     110.129     -1.239      0.007     -0.007      0.320
 O2   C1 #1      O1     6    1    6    0     110.129     -1.239      0.018     -0.018      0.320
 O1   C1 #1      H1     6    1    5    0     110.944      2.367      0.007      0.018      0.436
 H1   C1 #1      O1     5    1    6    0     110.944      2.367      0.003      0.000      0.013
 O2   C1 #1      H1     6    1    5    0     109.112      0.535      0.018      0.010      0.436
 H1   C1 #1      O2     5    1    6    0     109.112      0.535      0.003      0.000      0.013
 C1   C2 #2      C3     1    1    1    0     103.190     -6.418      0.011     -0.038      0.206
 C3   C2 #2      C1     1    1    1    0     103.190     -6.418     -0.007      0.022      0.206
 C1   C2 #2      O4     1    1    6    0     111.971      3.838      0.011      0.019      0.173
 O4   C2 #2      C1     6    1    1    0     111.971      3.838      0.014      0.058      0.417
 C1   C2 #2      H2     1    1    5    0     114.034      3.485      0.011      0.023      0.227
 H2   C2 #2      C1     5    1    1    0     114.034      3.485      0.002      0.001      0.070
 C3   C2 #2      O4     1    1    6    0     104.452     -3.681     -0.007      0.011      0.173
 O4   C2 #2      C3     6    1    1    0     104.452     -3.681      0.014     -0.055      0.417
 C3   C2 #2      H2     1    1    5    0     113.500      2.951     -0.007     -0.011      0.227
 H2   C2 #2      C3     5    1    1    0     113.500      2.951      0.002      0.001      0.070
 O4   C2 #2      H2     6    1    5    0     109.225      0.648      0.014      0.010      0.436
 H2   C2 #2      O4     5    1    6    0     109.225      0.648      0.002      0.000      0.013
 C2   C3 #3      C4     1    1    1    0     103.939     -5.669     -0.007      0.019      0.206
 C4   C3 #3      C2     1    1    1    0     103.939     -5.669      0.018     -0.054      0.206
 C2   C3 #3      O3     1    1    6    0     105.746     -2.387     -0.007      0.007      0.173
 O3   C3 #3      C2     6    1    1    0     105.746     -2.387      0.013     -0.033      0.417
 C2   C3 #3      H3     1    1    5    0     112.417      1.868     -0.007     -0.007      0.227
 H3   C3 #3      C2     5    1    1    0     112.417      1.868      0.001      0.000      0.070
 C4   C3 #3      O3     1    1    6    0     112.110      3.977      0.018      0.032      0.173
 O3   C3 #3      C4     6    1    1    0     112.110      3.977      0.013      0.054      0.417
 C4   C3 #3      H3     1    1    5    0     113.306      2.757      0.018      0.029      0.227
 H3   C3 #3      C4     5    1    1    0     113.306      2.757      0.001      0.000      0.070
 O3   C3 #3      H3     6    1    5    0     109.027      0.450      0.013      0.006      0.436
 H3   C3 #3      O3     5    1    6    0     109.027      0.450      0.001      0.000      0.013
 C3   C4 #4      C5     1    1    3    0     113.134      5.617      0.018      0.055      0.211
 C5   C4 #4      C3     3    1    1    0     113.134      5.617      0.025      0.032      0.092
 C3   C4 #4      O2     1    1    6    0     108.358      0.225      0.018      0.002      0.173
 O2   C4 #4      C3     6    1    1    0     108.358      0.225      0.022      0.005      0.417
 C3   C4 #4      H4     1    1    5    0     112.929      2.380      0.018      0.025      0.227
 H4   C4 #4      C3     5    1    1    0     112.929      2.380      0.002      0.001      0.070
 C5   C4 #4      O2     3    1    6    0     106.792      2.680      0.025     -0.006     -0.036
 O2   C4 #4      C5     6    1    3    0     106.792      2.680      0.022      0.067      0.456
 C5   C4 #4      H4     3    1    5    0     107.221     -1.164      0.025     -0.011      0.157
 H4   C4 #4      C5     5    1    3    0     107.221     -1.164      0.002     -0.001      0.115
 O2   C4 #4      H4     6    1    5    0     108.131     -0.446      0.022     -0.011      0.436
 H4   C4 #4      O2     5    1    6    0     108.131     -0.446      0.002      0.000      0.013
 C4   C5 #5      O5     1    3    7    0     125.255      0.845      0.025      0.008      0.154
 O5   C5 #5      C4     7    3    1    0     125.255      0.845      0.006      0.010      0.856
 C4   C5 #5      H5     1    3    5    0     114.674     -2.606      0.025     -0.052      0.321
 H5   C5 #5      C4     5    3    1    0     114.674     -2.606      0.003     -0.004      0.183
 O5   C5 #5      H5     7    3    5    0     119.963     -3.476      0.006     -0.039      0.805
 H5   C5 #5      O5     5    3    7    0     119.963     -3.476      0.003     -0.001      0.032
 O1   C6 #6      H6     6    1    5    0     108.223     -0.354      0.004     -0.001      0.436
 H6   C6 #6      O1     5    1    6    0     108.223     -0.354      0.000      0.000      0.013
 O1   C6 #6      H7     6    1    5    0     110.567      1.990      0.004      0.008      0.436
 H7   C6 #6      O1     5    1    6    0     110.567      1.990      0.001      0.000      0.013
 O1   C6 #6      H8     6    1    5    0     110.840      2.263      0.004      0.009      0.436
 H8   C6 #6      O1     5    1    6    0     110.840      2.263      0.001      0.000      0.013
 H6   C6 #6      H7     5    1    5    0     108.490     -0.346      0.000      0.000      0.115
 H7   C6 #6      H6     5    1    5    0     108.490     -0.346      0.001      0.000      0.115
 H6   C6 #6      H8     5    1    5    0     108.424     -0.412      0.000      0.000      0.115
 H8   C6 #6      H6     5    1    5    0     108.424     -0.412      0.001      0.000      0.115
 H7   C6 #6      H8     5    1    5    0     110.216      1.380      0.001      0.001      0.115
 H8   C6 #6      H7     5    1    5    0     110.216      1.380      0.001      0.000      0.115
 C8   C7 #7      C9     1    1    1    0     111.086      1.478      0.017      0.013      0.206
 C9   C7 #7      C8     1    1    1    0     111.086      1.478      0.014      0.011      0.206
 C8   C7 #7      O3     1    1    6    0     108.634      0.501      0.017      0.004      0.173
 O3   C7 #7      C8     6    1    1    0     108.634      0.501      0.013      0.007      0.417
 C8   C7 #7      O4     1    1    6    0     109.365      1.232      0.017      0.009      0.173
 O4   C7 #7      C8     6    1    1    0     109.365      1.232      0.012      0.015      0.417
 C9   C7 #7      O3     1    1    6    0     109.230      1.097      0.014      0.007      0.173
 O3   C7 #7      C9     6    1    1    0     109.230      1.097      0.013      0.015      0.417
 C9   C7 #7      O4     1    1    6    0     108.779      0.646      0.014      0.004      0.173
 O4   C7 #7      C9     6    1    1    0     108.779      0.646      0.012      0.008      0.417
 O3   C7 #7      O4     6    1    6    0     109.734     -1.634      0.013     -0.017      0.320
 O4   C7 #7      O3     6    1    6    0     109.734     -1.634      0.012     -0.015      0.320
 C7   C8 #8      H9     1    1    5    0     111.249      0.700      0.017      0.007      0.227
 H9   C8 #8      C7     5    1    1    0     111.249      0.700      0.002      0.000      0.070
 C7   C8 #8      H10    1    1    5    0     111.257      0.708      0.017      0.007      0.227
 H10  C8 #8      C7     5    1    1    0     111.257      0.708      0.002      0.000      0.070
 C7   C8 #8      H11    1    1    5    0     110.731      0.182      0.017      0.002      0.227
 H11  C8 #8      C7     5    1    1    0     110.731      0.182      0.003      0.000      0.070
 H9   C8 #8      H10    5    1    5    0     109.220      0.384      0.002      0.000      0.115
 H10  C8 #8      H9     5    1    5    0     109.220      0.384      0.002      0.000      0.115
 H9   C8 #8      H11    5    1    5    0     107.041     -1.795      0.002     -0.001      0.115
 H11  C8 #8      H9     5    1    5    0     107.041     -1.795      0.003     -0.002      0.115
 H10  C8 #8      H11    5    1    5    0     107.168     -1.668      0.002     -0.001      0.115
 H11  C8 #8      H10    5    1    5    0     107.168     -1.668      0.003     -0.001      0.115
 C7   C9 #9      H12    1    1    5    0     111.326      0.777      0.014      0.006      0.227
 H12  C9 #9      C7     5    1    1    0     111.326      0.777      0.002      0.000      0.070
 C7   C9 #9      H13    1    1    5    0     111.355      0.806      0.014      0.006      0.227
 H13  C9 #9      C7     5    1    1    0     111.355      0.806      0.002      0.000      0.070
 C7   C9 #9      H14    1    1    5    0     110.496     -0.053      0.014      0.000      0.227
 H14  C9 #9      C7     5    1    1    0     110.496     -0.053      0.003      0.000      0.070
 H12  C9 #9      H13    5    1    5    0     109.237      0.401      0.002      0.000      0.115
 H13  C9 #9      H12    5    1    5    0     109.237      0.401      0.002      0.000      0.115
 H12  C9 #9      H14    5    1    5    0     107.074     -1.762      0.002     -0.001      0.115
 H14  C9 #9      H12    5    1    5    0     107.074     -1.762      0.003     -0.001      0.115
 H13  C9 #9      H14    5    1    5    0     107.174     -1.662      0.002     -0.001      0.115
 H14  C9 #9      H13    5    1    5    0     107.174     -1.662      0.003     -0.001      0.115
 C1   O1 #10     C6     1    6    1    0     111.830      4.904      0.007      0.027      0.309
 C6   O1 #10     C1     1    6    1    0     111.830      4.904      0.004      0.014      0.309
 C1   O2 #11     C4     1    6    1    0     107.264      0.338      0.018      0.005      0.309
 C4   O2 #11     C1     1    6    1    0     107.264      0.338      0.022      0.006      0.309
 C3   O3 #12     C7     1    6    1    0     106.409     -0.517      0.013     -0.005      0.309
 C7   O3 #12     C3     1    6    1    0     106.409     -0.517      0.013     -0.005      0.309
 C2   O4 #13     C7     1    6    1    0     105.197     -1.729      0.014     -0.019      0.309
 C7   O4 #13     C2     1    6    1    0     105.197     -1.729      0.012     -0.016      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2445


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   C5   O5   H5 #19         1  3  7  5         3.456       0.032      0.122
 C4   C5   H5   O5 #14         1  3  5  7        -3.105       0.026      0.122
 O5   C5   H5   C4 #4          7  3  5  1         3.257       0.028      0.122

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0861


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1   1   1   1     5      26.233     0.703   0.144  -0.547   1.126
 C1   C2 #2      C3 #3      O3        1   1   1   6     0     144.457     0.836  -0.688   1.757   0.477
 C1   C2 #2      C3 #3      H3        1   1   1   5     0     -96.679    -0.162   0.639  -0.630   0.264
 C1   C2 #2      O4 #13     C7        1   1   6   1     0    -139.521     0.811  -0.681   0.755   0.755
 C1   O1 #10     C6 #6      H6        1   6   1   5     0    -179.324     0.000   0.571   0.319   0.570
 C1   O1 #10     C6 #6      H7        1   6   1   5     0     -60.630     0.668   0.571   0.319   0.570
 C1   O1 #10     C6 #6      H8        1   6   1   5     0      61.902     0.670   0.571   0.319   0.570
 C1   O2 #11     C4 #4      C3        1   6   1   1     5     -12.311    -0.525   0.000   0.243  -0.596
 C1   O2 #11     C4 #4      C5        1   6   1   3     0     109.866     0.186   0.000   0.000   0.200
 C1   O2 #11     C4 #4      H4        1   6   1   5     0    -135.034     0.729   0.571   0.319   0.570
 C2   C1 #1      O1 #10     C6        1   1   6   1     0     172.597     0.038  -0.681   0.755   0.755
 C2   C1 #1      O2 #11     C4        1   1   6   1     5      29.297    -0.251   0.000   0.243  -0.596
 C2   C3 #3      C4 #4      C5        1   1   1   3     0    -127.817     0.053   0.066  -0.156   0.143
 C2   C3 #3      C4 #4      O2        1   1   1   6     5      -9.602     0.051   0.000   0.000   0.054
 C2   C3 #3      C4 #4      H4        1   1   1   5     0     110.159    -0.099   0.639  -0.630   0.264
 C2   C3 #3      O3 #12     C7        1   1   6   1     5     -14.928    -0.493   0.000   0.243  -0.596
 C2   O4 #13     C7 #7      C8        1   6   1   1     0     -98.819     0.995  -0.681   0.755   0.755
 C2   O4 #13     C7 #7      C9        1   6   1   1     0     139.695     0.807  -0.681   0.755   0.755
 C2   O4 #13     C7 #7      O3        1   6   1   6     5      20.252     0.030   0.000   0.000   0.040
 C3   C2 #2      C1 #1      O1        1   1   1   6     0      83.683     1.515  -0.688   1.757   0.477
 C3   C2 #2      C1 #1      O2        1   1   1   6     5     -34.772     0.020   0.000   0.000   0.054
 C3   C2 #2      C1 #1      H1        1   1   1   5     0    -153.242     0.016   0.639  -0.630   0.264
 C3   C2 #2      O4 #13     C7        1   1   6   1     5     -28.540    -0.265   0.000   0.243  -0.596
 C3   C4 #4      C5 #5      O5        1   1   3   7     0     -17.238     1.082   0.825   0.139   0.325
 C3   C4 #4      C5 #5      H5        1   1   3   5     0     166.566     0.096  -0.072   0.316   0.674
 C3   O3 #12     C7 #7      C8        1   6   1   1     0     116.686     1.164  -0.681   0.755   0.755
 C3   O3 #12     C7 #7      C9        1   6   1   1     0    -122.000     1.136  -0.681   0.755   0.755
 C3   O3 #12     C7 #7      O4        1   6   1   6     5      -2.834     0.040   0.000   0.000   0.040
 C4   C3 #3      C2 #2      O4        1   1   1   6     0     -90.975     1.669  -0.688   1.757   0.477
 C4   C3 #3      C2 #2      H2        1   1   1   5     0     150.154     0.017   0.639  -0.630   0.264
 C4   C3 #3      O3 #12     C7        1   1   6   1     0      97.696     0.972  -0.681   0.755   0.755
 C4   O2 #11     C1 #1      O1        1   6   1   6     0     -88.580    -0.258   0.229  -0.710   0.722
 C4   O2 #11     C1 #1      H1        1   6   1   5     0     149.419     0.416   0.571   0.319   0.570
 C5   C4 #4      C3 #3      O3        3   1   1   6     0     118.440    -0.200  -0.679  -0.029   0.000
 C5   C4 #4      C3 #3      H3        3   1   1   5     0      -5.490    -0.255  -0.256   0.058   0.000
 C6   O1 #10     C1 #1      O2        1   6   1   6     0     -71.782    -0.424   0.229  -0.710   0.722
 C6   O1 #10     C1 #1      H1        1   6   1   5     0      49.127     0.700   0.571   0.319   0.570
 C7   O3 #12     C3 #3      H3        1   6   1   5     0    -136.017     0.709   0.571   0.319   0.570
 C7   O4 #13     C2 #2      H2        1   6   1   5     0      93.193     0.920   0.571   0.319   0.570
 C8   C7 #7      C9 #9      H12       1   1   1   5     0     -60.665    -0.003   0.639  -0.630   0.264
 C8   C7 #7      C9 #9      H13       1   1   1   5     0      61.503    -0.014   0.639  -0.630   0.264
 C8   C7 #7      C9 #9      H14       1   1   1   5     0    -179.509     0.000   0.639  -0.630   0.264
 C9   C7 #7      C8 #8      H9        1   1   1   5     0     -60.322     0.002   0.639  -0.630   0.264
 C9   C7 #7      C8 #8      H10       1   1   1   5     0      61.701    -0.017   0.639  -0.630   0.264
 C9   C7 #7      C8 #8      H11       1   1   1   5     0    -179.228     0.000   0.639  -0.630   0.264
 O1   C1 #1      C2 #2      O4        6   1   1   6     0    -164.543     0.256   0.408   1.397   0.961
 O1   C1 #1      C2 #2      H2        6   1   1   5     0     -39.885    -0.067  -0.654   1.072   0.279
 O2   C1 #1      C2 #2      O4        6   1   1   6     0      77.002     1.754   0.408   1.397   0.961
 O2   C1 #1      C2 #2      H2        6   1   1   5     0    -158.340     0.203  -0.654   1.072   0.279
 O2   C4 #4      C3 #3      O3        6   1   1   6     0    -123.345     2.020   0.408   1.397   0.961
 O2   C4 #4      C3 #3      H3        6   1   1   5     0     112.725     0.980  -0.654   1.072   0.279
 O2   C4 #4      C5 #5      O5        6   1   3   7     0    -136.360     0.178  -0.395   0.730  -0.139
 O2   C4 #4      C5 #5      H5        6   1   3   5     0      47.444     0.181   0.000   0.200   0.700
 O3   C3 #3      C2 #2      O4        6   1   1   6     5      27.248     1.011   0.313  -1.035   1.631
 O3   C3 #3      C2 #2      H2        6   1   1   5     0     -91.623     0.905  -0.654   1.072   0.279
 O3   C3 #3      C4 #4      H4        6   1   1   5     0      -3.585    -0.373  -0.654   1.072   0.279
 O3   C7 #7      C8 #8      H9        6   1   1   5     0      59.847     0.310  -0.654   1.072   0.279
 O3   C7 #7      C8 #8      H10       6   1   1   5     0    -178.130     0.002  -0.654   1.072   0.279
 O3   C7 #7      C8 #8      H11       6   1   1   5     0     -59.059     0.294  -0.654   1.072   0.279
 O3   C7 #7      C9 #9      H12       6   1   1   5     0     179.520     0.000  -0.654   1.072   0.279
 O3   C7 #7      C9 #9      H13       6   1   1   5     0     -58.312     0.278  -0.654   1.072   0.279
 O3   C7 #7      C9 #9      H14       6   1   1   5     0      60.676     0.328  -0.654   1.072   0.279
 O4   C2 #2      C1 #1      H1        6   1   1   5     0     -41.468    -0.041  -0.654   1.072   0.279
 O4   C2 #2      C3 #3      H3        6   1   1   5     0     146.112     0.445  -0.654   1.072   0.279
 O4   C7 #7      C8 #8      H9        6   1   1   5     0     179.596     0.000  -0.654   1.072   0.279
 O4   C7 #7      C8 #8      H10       6   1   1   5     0     -58.381     0.279  -0.654   1.072   0.279
 O4   C7 #7      C8 #8      H11       6   1   1   5     0      60.690     0.328  -0.654   1.072   0.279
 O4   C7 #7      C9 #9      H12       6   1   1   5     0      59.764     0.309  -0.654   1.072   0.279
 O4   C7 #7      C9 #9      H13       6   1   1   5     0    -178.068     0.002  -0.654   1.072   0.279
 O4   C7 #7      C9 #9      H14       6   1   1   5     0     -59.080     0.294  -0.654   1.072   0.279
 O5   C5 #5      C4 #4      H4        7   3   1   5     0     107.929    -0.767   0.659  -1.407   0.308
 H1   C1 #1      C2 #2      H2        5   1   1   5     0      83.190    -1.105   0.284  -1.386   0.314
 H2   C2 #2      C3 #3      H3        5   1   1   5     0      27.241     0.157   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H4        5   1   1   5     0    -127.514    -0.514   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H5        5   1   3   5     0     -68.267    -0.084  -0.822   0.501   1.008

   TOTAL TORSION STRAIN ENERGY =    21.6480


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.985     9.500    33.094   -23.594    15.756     4.729

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C1 #1       3.263    0.230    0.708   -0.477   18.899  3.961  0.068 
 C5 #5      C2 #2       3.568   -0.018    0.249   -0.268    8.654  3.961  0.068 
 C6 #6      C2 #2       3.685   -0.053    0.156   -0.209    5.228  3.938  0.068 
 C6 #6      C3 #3       4.266   -0.056    0.024   -0.080    6.031  3.938  0.068 
 C6 #6      C4 #4       3.911   -0.068    0.074   -0.142    8.006  3.938  0.068 
 C6 #6      C5 #5       4.012   -0.067    0.057   -0.125   10.277  3.961  0.068 
 C7 #7      C1 #1       3.534   -0.014    0.261   -0.274   21.791  3.938  0.068 
 C7 #7      C4 #4       3.196    0.311    0.838   -0.526   14.653  3.938  0.068 
 C7 #7      C5 #5       4.568   -0.043    0.011   -0.053   18.082  3.961  0.068 
 C8 #8      C2 #2       3.152    0.400    0.976   -0.576    0.000  3.938  0.068 
 C8 #8      C3 #3       3.339    0.113    0.509   -0.396    0.000  3.938  0.068 
 C8 #8      C4 #4       4.551   -0.042    0.010   -0.052    0.000  3.938  0.068 
 C9 #9      C1 #1       4.434   -0.048    0.014   -0.062    0.000  3.938  0.068 
 C9 #9      C2 #2       3.506   -0.002    0.287   -0.289    0.000  3.938  0.068 
 C9 #9      C3 #3       3.391    0.067    0.426   -0.358    0.000  3.938  0.068 
 C9 #9      C4 #4       3.761   -0.062    0.121   -0.183    0.000  3.938  0.068 
 O1 #10     C3 #3       2.992    0.463    1.073   -0.609  -12.837  3.771  0.068 
 O1 #10     C4 #4       3.021    0.393    0.966   -0.573  -15.486  3.771  0.068 
 O1 #10     C5 #5       3.367    0.006    0.301   -0.295  -24.437  3.799  0.067 
 O2 #11     C6 #6       2.905    0.732    1.470   -0.737  -13.217  3.771  0.068 
 O2 #11     C7 #7       3.714   -0.068    0.082   -0.150  -27.666  3.771  0.068 
 O2 #11     C9 #9       4.236   -0.048    0.015   -0.063    0.000  3.771  0.068 
 O3 #12     C1 #1       3.522   -0.052    0.161   -0.212  -21.866  3.771  0.068 
 O3 #12     C5 #5       3.542   -0.050    0.162   -0.212  -17.434  3.799  0.067 
 O3 #12     O2 #11      3.458   -0.074    0.110   -0.184   22.262  3.558  0.076 
 O4 #13     C4 #4       3.024    0.387    0.956   -0.569  -15.471  3.771  0.068 
 O4 #13     O1 #10      3.660   -0.074    0.053   -0.127   21.051  3.558  0.076 
 O4 #13     O2 #11      2.969    0.195    0.689   -0.495   25.869  3.558  0.076 
 O5 #14     C1 #1       4.039   -0.056    0.025   -0.081  -25.921  3.747  0.067 
 O5 #14     C2 #2       4.079   -0.054    0.022   -0.076  -12.837  3.747  0.067 
 O5 #14     C3 #3       2.875    0.757    1.496   -0.740  -13.587  3.747  0.067 
 O5 #14     O1 #10      3.863   -0.060    0.023   -0.084   27.085  3.526  0.076 
 O5 #14     O2 #11      3.447   -0.075    0.102   -0.177   22.733  3.526  0.076 
 O5 #14     O3 #12      3.784   -0.065    0.030   -0.096   27.645  3.526  0.076 
 H1 #15     C3 #3       3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H1 #15     C4 #4       3.217   -0.003    0.113   -0.117    0.000  3.599  0.028 
 H1 #15     C6 #6       2.554    0.854    1.369   -0.515    0.000  3.599  0.028 
 H1 #15     O4 #13      2.612    0.283    0.621   -0.338    0.000  3.325  0.035 
 H2 #16     C4 #4       3.331   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H2 #16     C7 #7       2.798    0.264    0.551   -0.287    0.000  3.599  0.028 
 H2 #16     C8 #8       3.155    0.011    0.143   -0.132    0.000  3.599  0.028 
 H2 #16     O1 #10      2.584    0.334    0.696   -0.362    0.000  3.325  0.035 
 H2 #16     O2 #11      3.319   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H2 #16     O3 #12      2.897    0.020    0.193   -0.173    0.000  3.325  0.035 
 H2 #16     H1 #15      2.722   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H3 #17     C1 #1       2.948    0.108    0.313   -0.205    0.000  3.599  0.028 
 H3 #17     C5 #5       2.587    0.803    1.295   -0.492    0.000  3.633  0.027 
 H3 #17     C7 #7       3.131    0.018    0.157   -0.139    0.000  3.599  0.028 
 H3 #17     C8 #8       3.848   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H3 #17     O1 #10      3.072   -0.023    0.095   -0.118    0.000  3.325  0.035 
 H3 #17     O2 #11      3.124   -0.029    0.078   -0.106    0.000  3.325  0.035 
 H3 #17     O4 #13      3.233   -0.034    0.050   -0.085    0.000  3.325  0.035 
 H3 #17     O5 #14      2.448    0.601    1.081   -0.481    0.000  3.280  0.036 
 H3 #17     H2 #16      2.402    0.105    0.276   -0.171    0.000  2.970  0.022 
 H4 #18     C1 #1       3.138    0.015    0.152   -0.137    0.000  3.599  0.028 
 H4 #18     C2 #2       3.084    0.034    0.187   -0.153    0.000  3.599  0.028 
 H4 #18     C7 #7       3.161    0.009    0.140   -0.131    0.000  3.599  0.028 
 H4 #18     C9 #9       3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H4 #18     O3 #12      2.513    0.497    0.930   -0.433    0.000  3.325  0.035 
 H4 #18     O4 #13      3.267   -0.035    0.044   -0.079    0.000  3.325  0.035 
 H4 #18     O5 #14      3.040   -0.025    0.094   -0.119    0.000  3.280  0.036 
 H4 #18     H3 #17      2.992   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H5 #19     C1 #1       3.720   -0.027    0.018   -0.045    2.959  3.599  0.028 
 H5 #19     C3 #3       3.515   -0.028    0.038   -0.065    1.173  3.599  0.028 
 H5 #19     O2 #11      2.601    0.302    0.649   -0.347   -3.156  3.325  0.035 
 H5 #19     H4 #18      2.573    0.017    0.126   -0.110    0.000  2.970  0.022 
 H6 #20     C1 #1       3.292   -0.015    0.086   -0.100    0.000  3.599  0.028 
 H7 #21     C1 #1       2.632    0.602    1.027   -0.425    0.000  3.599  0.028 
 H7 #21     O2 #11      3.364   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H7 #21     H1 #15      2.351    0.153    0.350   -0.197    0.000  2.970  0.022 
 H8 #22     C1 #1       2.646    0.564    0.975   -0.411    0.000  3.599  0.028 
 H8 #22     C4 #4       3.659   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H8 #22     C5 #5       3.582   -0.027    0.033   -0.060    0.000  3.633  0.027 
 H8 #22     O2 #11      2.611    0.285    0.624   -0.339    0.000  3.325  0.035 
 H8 #22     H1 #15      2.898   -0.021    0.029   -0.051    0.000  2.970  0.022 
 H9 #23     C3 #3       3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H9 #23     C9 #9       2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H9 #23     O3 #12      2.674    0.191    0.481   -0.290    0.000  3.325  0.035 
 H9 #23     O4 #13      3.370   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H10 #24    C2 #2       3.688   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H10 #24    C9 #9       2.790    0.275    0.568   -0.292    0.000  3.599  0.028 
 H10 #24    O3 #12      3.363   -0.035    0.030   -0.066    0.000  3.325  0.035 
 H10 #24    O4 #13      2.676    0.189    0.478   -0.289    0.000  3.325  0.035 
 H11 #25    C2 #2       2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H11 #25    C3 #3       3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H11 #25    C9 #9       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #25    O3 #12      2.661    0.208    0.508   -0.300    0.000  3.325  0.035 
 H11 #25    O4 #13      2.686    0.176    0.458   -0.282    0.000  3.325  0.035 
 H11 #25    H2 #16      2.622    0.004    0.101   -0.097    0.000  2.970  0.022 
 H12 #26    C8 #8       2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H12 #26    O3 #12      3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H12 #26    O4 #13      2.674    0.191    0.482   -0.291    0.000  3.325  0.035 
 H12 #26    H9 #23      3.149   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H12 #26    H10 #24     2.612    0.006    0.106   -0.100    0.000  2.970  0.022 
 H13 #27    C8 #8       2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H13 #27    O3 #12      2.672    0.193    0.485   -0.292    0.000  3.325  0.035 
 H13 #27    O4 #13      3.362   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H13 #27    H9 #23      2.608    0.007    0.108   -0.101    0.000  2.970  0.022 
 H14 #28    C2 #2       3.585   -0.028    0.029   -0.058    0.000  3.599  0.028 
 H14 #28    C3 #3       3.358   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H14 #28    C4 #4       3.259   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H14 #28    C8 #8       3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H14 #28    O2 #11      3.655   -0.028    0.010   -0.038    0.000  3.325  0.035 
 H14 #28    O3 #12      2.678    0.186    0.474   -0.288    0.000  3.325  0.035 
 H14 #28    O4 #13      2.656    0.215    0.518   -0.303    0.000  3.325  0.035 
 H14 #28    H4 #18      2.570    0.018    0.128   -0.111    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VACRUM

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    N3 #4        66
 C2 #5        63    N4 #6        45    O1 #7        32    O2 #8        32
 N5 #9        40    C3 #10       22    C4 #11       22    C5 #12        1
 C6 #13        1    C7 #14        3    O3 #15        7    C8 #16        1
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H5 #27        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    N3 #4       N5B 
 C2 #5       C5A    N4 #6       NO2    O1 #7       O2N    O2 #8       O2N 
 N5 #9       NC=N   C3 #10      CR3R   C4 #11      CR3R   C5 #12      CR  
 C6 #13      CR     C7 #14      C=OR   O3 #15      O=CR   C8 #16      CR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H5 #27      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.314    N2 #2     -0.707    C1 #3      0.595    N3 #4     -0.565
 C2 #5      0.271    N4 #6      0.961    O1 #7     -0.520    O2 #8     -0.520
 N5 #9     -0.422    C3 #10    -0.031    C4 #11    -0.031    C5 #12     0.256
 C6 #13     0.061    C7 #14     0.448    O3 #15    -0.570    C8 #16     0.061
 H1 #17     0.100    H2 #18     0.100    H3 #19     0.100    H4 #20     0.100
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H5 #27     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    N3 #4      0.000
 C2 #5      0.000    N4 #6      0.000    O1 #7      0.000    O2 #8      0.000
 N5 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    O3 #15     0.000    C8 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H5 #27     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    107.76910
 
 Bond Stretching          1.50291
 Angle Bending            8.38824
 Out-of-Plane Bending    -1.07255
 Stretch-Bend             0.98054
 Bond Torsion
     Rotatable Bonds      2.01376
     Ring Bonds           4.08770
     Total Torsion        6.10147
 Nonbonded
     vdW Repulsion       37.50066
     vdW Attraction     -23.26797
     Net vdW             14.23269
 Electrostatic           77.63580
 
     RMS gradient =  2.01E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.354    1.339    0.015     0.081     5.513
 N1 #1      C2 #5         39   63     0      1.378    1.364    0.014     0.087     6.301
 N1 #1      C5 #12        39    1     0      1.451    1.445    0.006     0.015     6.114
 N2 #2      C1 #3         65   64     0      1.343    1.335    0.008     0.039     8.258
 C1 #3      N3 #4         64   66     0      1.372    1.369    0.003     0.002     4.456
 C1 #3      N4 #6         64   45     0      1.456    1.413    0.043     0.614     5.076
 N3 #4      C2 #5         66   63     0      1.318    1.313    0.005     0.017     8.326
 C2 #5      N5 #9         63   40     0      1.361    1.348    0.013     0.081     6.733
 N4 #6      O1 #7         45   32     0      1.242    1.233    0.009     0.055     9.420
 N4 #6      O2 #8         45   32     0      1.241    1.233    0.008     0.044     9.420
 N5 #9      C3 #10        40   22     0      1.471    1.459    0.012     0.044     4.188
 N5 #9      C4 #11        40   22     0      1.472    1.459    0.013     0.050     4.188
 C3 #10     C4 #11        22   22     0      1.491    1.499   -0.008     0.018     3.969
 C3 #10     H1 #17        22    5     0      1.081    1.082   -0.001     0.000     5.191
 C3 #10     H2 #18        22    5     0      1.082    1.082    0.000     0.000     5.191
 C4 #11     H3 #19        22    5     0      1.081    1.082   -0.001     0.000     5.191
 C4 #11     H4 #20        22    5     0      1.083    1.082    0.001     0.000     5.191
 C5 #12     C6 #13         1    1     0      1.526    1.508    0.018     0.094     4.258
 C5 #12     H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #12     H5 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #13     C7 #14         1    3     0      1.513    1.492    0.021     0.133     4.190
 C6 #13     H7 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #13     H8 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #14     O3 #15         3    7     0      1.231    1.222    0.009     0.069    12.950
 C7 #14     C8 #16         3    1     0      1.505    1.492    0.013     0.052     4.190
 C8 #16     H9 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #16     H10 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #16     H11 #26        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.5029


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     111.503    112.087     -0.584      0.010      1.284
 N2   N1 #1      C5    65   39    1    0     120.594    118.049      2.545      0.155      1.111
 C2   N1 #1      C5    63   39    1    0     127.860    123.380      4.480      0.364      0.854
 N1   N2 #2      C1    39   65   64    0     100.486    101.550     -1.064      0.043      1.738
 N2   C1 #3      N3    65   64   66    0     116.075    115.369      0.706      0.011      1.055
 N2   C1 #3      N4    65   64   45    0     121.275    110.521     10.754      2.992      1.276
 N3   C1 #3      N4    66   64   45    0     122.645    113.371      9.274      2.114      1.199
 C1   N3 #4      C2    64   66   63    0     102.914    103.779     -0.865      0.020      1.206
 N1   C2 #5      N3    39   63   66    0     108.971    110.865     -1.894      0.081      1.012
 N1   C2 #5      N5    39   63   40    0     120.376    119.261      1.115      0.030      1.112
 N3   C2 #5      N5    66   63   40    0     130.650    130.926     -0.276      0.002      0.940
 C1   N4 #6      O1    64   45   32    0     117.952    116.908      1.044      0.032      1.330
 C1   N4 #6      O2    64   45   32    0     117.120    116.908      0.212      0.001      1.330
 O1   N4 #6      O2    32   45   32    0     124.928    128.036     -3.108      0.317      1.467
 C2   N5 #9      C3    63   40   22    0     114.990    112.006      2.984      0.215      1.126
 C2   N5 #9      C4    63   40   22    0     114.419    112.006      2.413      0.141      1.126
 C3   N5 #9      C4    22   40   22    3      60.884     57.777      3.107      0.042      0.204
 N5   C3 #10     C4    40   22   22    3      59.584     61.163     -1.579      0.010      0.178
 N5   C3 #10     H1    40   22    5    0     113.039    112.855      0.184      0.000      0.653
 N5   C3 #10     H2    40   22    5    0     116.725    112.855      3.870      0.209      0.653
 C4   C3 #10     H1    22   22    5    0     118.599    117.875      0.724      0.007      0.583
 C4   C3 #10     H2    22   22    5    0     119.091    117.875      1.216      0.019      0.583
 H1   C3 #10     H2     5   22    5    0     116.792    114.938      1.854      0.018      0.242
 N5   C4 #11     C3    40   22   22    3      59.532     61.163     -1.631      0.011      0.178
 N5   C4 #11     H3    40   22    5    0     112.870    112.855      0.015      0.000      0.653
 N5   C4 #11     H4    40   22    5    0     116.534    112.855      3.679      0.189      0.653
 C3   C4 #11     H3    22   22    5    0     118.844    117.875      0.969      0.012      0.583
 C3   C4 #11     H4    22   22    5    0     119.220    117.875      1.345      0.023      0.583
 H3   C4 #11     H4     5   22    5    0     116.713    114.938      1.775      0.017      0.242
 N1   C5 #12     C6    39    1    1    0     114.100    109.170      4.930      0.477      0.927
 N1   C5 #12     H6    39    1    5    0     106.126    106.299     -0.173      0.001      0.811
 N1   C5 #12     H5    39    1    5    0     108.251    106.299      1.952      0.067      0.811
 C6   C5 #12     H6     1    1    5    0     109.869    110.549     -0.680      0.006      0.636
 C6   C5 #12     H5     1    1    5    0     110.236    110.549     -0.313      0.001      0.636
 H6   C5 #12     H5     5    1    5    0     108.019    108.836     -0.817      0.008      0.516
 C5   C6 #13     C7     1    1    3    0     111.486    107.517      3.969      0.261      0.777
 C5   C6 #13     H7     1    1    5    0     109.992    110.549     -0.557      0.004      0.636
 C5   C6 #13     H8     1    1    5    0     110.675    110.549      0.126      0.000      0.636
 C7   C6 #13     H7     3    1    5    0     107.738    108.385     -0.647      0.006      0.650
 C7   C6 #13     H8     3    1    5    0     108.955    108.385      0.570      0.005      0.650
 H7   C6 #13     H8     5    1    5    0     107.879    108.836     -0.957      0.010      0.516
 C6   C7 #14     O3     1    3    7    0     121.820    124.410     -2.590      0.140      0.938
 C6   C7 #14     C8     1    3    1    0     116.714    118.016     -1.302      0.043      1.151
 O3   C7 #14     C8     7    3    1    0     121.417    124.410     -2.993      0.188      0.938
 C7   C8 #16     H9     3    1    5    0     109.551    108.385      1.166      0.019      0.650
 C7   C8 #16     H10    3    1    5    0     109.705    108.385      1.320      0.025      0.650
 C7   C8 #16     H11    3    1    5    0     109.585    108.385      1.200      0.020      0.650
 H9   C8 #16     H10    5    1    5    0     108.983    108.836      0.147      0.000      0.516
 H9   C8 #16     H11    5    1    5    0     110.253    108.836      1.417      0.022      0.516
 H10  C8 #16     H11    5    1    5    0     108.747    108.836     -0.089      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.3882


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2    65   39   63    0     111.503     -0.584      0.015     -0.011      0.506
 C2   N1 #1      N2    63   39   65    0     111.503     -0.584      0.014     -0.015      0.741
 N2   N1 #1      C5    65   39    1    0     120.594      2.545      0.015      0.028      0.300
 C5   N1 #1      N2     1   39   65    0     120.594      2.545      0.006      0.011      0.300
 C2   N1 #1      C5    63   39    1    0     127.860      4.480      0.014      0.079      0.500
 C5   N1 #1      C2     1   39   63    0     127.860      4.480      0.006      0.021      0.313
 N1   N2 #2      C1    39   65   64    0     100.486     -1.064      0.015     -0.020      0.528
 C1   N2 #2      N1    64   65   39    0     100.486     -1.064      0.008     -0.014      0.644
 N2   C1 #3      N3    65   64   66    0     116.075      0.706      0.008      0.006      0.406
 N3   C1 #3      N2    66   64   65    0     116.075      0.706      0.003      0.000      0.066
 N2   C1 #3      N4    65   64   45    0     121.275     10.754      0.008      0.066      0.300
 N4   C1 #3      N2    45   64   65    0     121.275     10.754      0.043      0.347      0.300
 N3   C1 #3      N4    66   64   45    0     122.645      9.274      0.003      0.018      0.300
 N4   C1 #3      N3    45   64   66    0     122.645      9.274      0.043      0.299      0.300
 C1   N3 #4      C2    64   66   63    0     102.914     -0.865      0.003      0.001     -0.173
 C2   N3 #4      C1    63   66   64    0     102.914     -0.865      0.005     -0.002      0.213
 N1   C2 #5      N3    39   63   66    0     108.971     -1.894      0.014     -0.029      0.436
 N3   C2 #5      N1    66   63   39    0     108.971     -1.894      0.005     -0.013      0.525
 N1   C2 #5      N5    39   63   40    0     120.376      1.115      0.014      0.012      0.300
 N5   C2 #5      N1    40   63   39    0     120.376      1.115      0.013      0.011      0.300
 N3   C2 #5      N5    66   63   40    0     130.650     -0.276      0.005     -0.001      0.300
 N5   C2 #5      N3    40   63   66    0     130.650     -0.276      0.013     -0.003      0.300
 C1   N4 #6      O1    64   45   32    0     117.952      1.044      0.043      0.034      0.300
 O1   N4 #6      C1    32   45   64    0     117.952      1.044      0.009      0.007      0.300
 C1   N4 #6      O2    64   45   32    0     117.120      0.212      0.043      0.007      0.300
 O2   N4 #6      C1    32   45   64    0     117.120      0.212      0.008      0.001      0.300
 O1   N4 #6      O2    32   45   32    0     124.928     -3.108      0.009     -0.021      0.300
 O2   N4 #6      O1    32   45   32    0     124.928     -3.108      0.008     -0.019      0.300
 C2   N5 #9      C3    63   40   22    0     114.990      2.984      0.013      0.029      0.300
 C3   N5 #9      C2    22   40   63    0     114.990      2.984      0.012      0.027      0.300
 C2   N5 #9      C4    63   40   22    0     114.419      2.413      0.013      0.024      0.300
 C4   N5 #9      C2    22   40   63    0     114.419      2.413      0.013      0.024      0.300
 C3   N5 #9      C4    22   40   22    5      60.884      3.107      0.012      0.029      0.300
 C4   N5 #9      C3    22   40   22    5      60.884      3.107      0.013      0.030      0.300
 N5   C3 #10     C4    40   22   22    5      59.584     -1.579      0.012     -0.015      0.300
 C4   C3 #10     N5    22   22   40    5      59.584     -1.579     -0.008      0.009      0.300
 N5   C3 #10     H1    40   22    5    0     113.039      0.184      0.012      0.002      0.300
 H1   C3 #10     N5     5   22   40    0     113.039      0.184     -0.001      0.000      0.100
 N5   C3 #10     H2    40   22    5    0     116.725      3.870      0.012      0.036      0.300
 H2   C3 #10     N5     5   22   40    0     116.725      3.870      0.000      0.000      0.100
 C4   C3 #10     H1    22   22    5    0     118.599      0.724     -0.008     -0.002      0.108
 H1   C3 #10     C4     5   22   22    0     118.599      0.724     -0.001      0.000      0.181
 C4   C3 #10     H2    22   22    5    0     119.091      1.216     -0.008     -0.003      0.108
 H2   C3 #10     C4     5   22   22    0     119.091      1.216      0.000      0.000      0.181
 H1   C3 #10     H2     5   22    5    0     116.792      1.854     -0.001     -0.001      0.254
 H2   C3 #10     H1     5   22    5    0     116.792      1.854      0.000      0.000      0.254
 N5   C4 #11     C3    40   22   22    5      59.532     -1.631      0.013     -0.016      0.300
 C3   C4 #11     N5    22   22   40    5      59.532     -1.631     -0.008      0.010      0.300
 N5   C4 #11     H3    40   22    5    0     112.870      0.015      0.013      0.000      0.300
 H3   C4 #11     N5     5   22   40    0     112.870      0.015     -0.001      0.000      0.100
 N5   C4 #11     H4    40   22    5    0     116.534      3.679      0.013      0.036      0.300
 H4   C4 #11     N5     5   22   40    0     116.534      3.679      0.001      0.000      0.100
 C3   C4 #11     H3    22   22    5    0     118.844      0.969     -0.008     -0.002      0.108
 H3   C4 #11     C3     5   22   22    0     118.844      0.969     -0.001      0.000      0.181
 C3   C4 #11     H4    22   22    5    0     119.220      1.345     -0.008     -0.003      0.108
 H4   C4 #11     C3     5   22   22    0     119.220      1.345      0.001      0.000      0.181
 H3   C4 #11     H4     5   22    5    0     116.713      1.775     -0.001     -0.001      0.254
 H4   C4 #11     H3     5   22    5    0     116.713      1.775      0.001      0.001      0.254
 N1   C5 #12     C6    39    1    1    0     114.100      4.930      0.006      0.043      0.595
 C6   C5 #12     N1     1    1   39    0     114.100      4.930      0.018      0.032      0.144
 N1   C5 #12     H6    39    1    5    0     106.126     -0.173      0.006     -0.002      0.607
 H6   C5 #12     N1     5    1   39    0     106.126     -0.173      0.003      0.000      0.092
 N1   C5 #12     H5    39    1    5    0     108.251      1.952      0.006      0.017      0.607
 H5   C5 #12     N1     5    1   39    0     108.251      1.952      0.002      0.001      0.092
 C6   C5 #12     H6     1    1    5    0     109.869     -0.680      0.018     -0.007      0.227
 H6   C5 #12     C6     5    1    1    0     109.869     -0.680      0.003      0.000      0.070
 C6   C5 #12     H5     1    1    5    0     110.236     -0.313      0.018     -0.003      0.227
 H5   C5 #12     C6     5    1    1    0     110.236     -0.313      0.002      0.000      0.070
 H6   C5 #12     H5     5    1    5    0     108.019     -0.817      0.003     -0.001      0.115
 H5   C5 #12     H6     5    1    5    0     108.019     -0.817      0.002     -0.001      0.115
 C5   C6 #13     C7     1    1    3    0     111.486      3.969      0.018      0.037      0.211
 C7   C6 #13     C5     3    1    1    0     111.486      3.969      0.021      0.020      0.092
 C5   C6 #13     H7     1    1    5    0     109.992     -0.557      0.018     -0.006      0.227
 H7   C6 #13     C5     5    1    1    0     109.992     -0.557      0.002      0.000      0.070
 C5   C6 #13     H8     1    1    5    0     110.675      0.126      0.018      0.001      0.227
 H8   C6 #13     C5     5    1    1    0     110.675      0.126      0.003      0.000      0.070
 C7   C6 #13     H7     3    1    5    0     107.738     -0.647      0.021     -0.005      0.157
 H7   C6 #13     C7     5    1    3    0     107.738     -0.647      0.002      0.000      0.115
 C7   C6 #13     H8     3    1    5    0     108.955      0.570      0.021      0.005      0.157
 H8   C6 #13     C7     5    1    3    0     108.955      0.570      0.003      0.000      0.115
 H7   C6 #13     H8     5    1    5    0     107.879     -0.957      0.002     -0.001      0.115
 H8   C6 #13     H7     5    1    5    0     107.879     -0.957      0.003     -0.001      0.115
 C6   C7 #14     O3     1    3    7    0     121.820     -2.590      0.021     -0.022      0.154
 O3   C7 #14     C6     7    3    1    0     121.820     -2.590      0.009     -0.048      0.856
 C6   C7 #14     C8     1    3    1    0     116.714     -1.302      0.021     -0.025      0.358
 C8   C7 #14     C6     1    3    1    0     116.714     -1.302      0.013     -0.016      0.358
 O3   C7 #14     C8     7    3    1    0     121.417     -2.993      0.009     -0.056      0.856
 C8   C7 #14     O3     1    3    7    0     121.417     -2.993      0.013     -0.015      0.154
 C7   C8 #16     H9     3    1    5    0     109.551      1.166      0.013      0.006      0.157
 H9   C8 #16     C7     5    1    3    0     109.551      1.166      0.000      0.000      0.115
 C7   C8 #16     H10    3    1    5    0     109.705      1.320      0.013      0.007      0.157
 H10  C8 #16     C7     5    1    3    0     109.705      1.320      0.000      0.000      0.115
 C7   C8 #16     H11    3    1    5    0     109.585      1.200      0.013      0.006      0.157
 H11  C8 #16     C7     5    1    3    0     109.585      1.200      0.000      0.000      0.115
 H9   C8 #16     H10    5    1    5    0     108.983      0.147      0.000      0.000      0.115
 H10  C8 #16     H9     5    1    5    0     108.983      0.147      0.000      0.000      0.115
 H9   C8 #16     H11    5    1    5    0     110.253      1.417      0.000      0.000      0.115
 H11  C8 #16     H9     5    1    5    0     110.253      1.417      0.000      0.000      0.115
 H10  C8 #16     H11    5    1    5    0     108.747     -0.089      0.000      0.000      0.115
 H11  C8 #16     H10    5    1    5    0     108.747     -0.089      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9805


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C2   C5 #12        65 39 63  1        -1.887       0.002      0.020
 N2   N1   C5   C2 #5         65 39  1 63         2.040       0.002      0.020
 C2   N1   C5   N2 #2         63 39  1 65        -2.224       0.002      0.020
 N2   C1   N3   N4 #6         65 64 66 45         0.722       0.000      0.040
 N2   C1   N4   N3 #4         65 64 45 66        -0.759       0.001      0.040
 N3   C1   N4   N2 #2         66 64 45 65         0.770       0.001      0.040
 N1   C2   N3   N5 #9         39 63 66 40        -0.481       0.000      0.050
 N1   C2   N5   N3 #4         39 63 40 66         0.527       0.000      0.050
 N3   C2   N5   N1 #1         66 63 40 39        -0.599       0.000      0.050
 C1   N4   O1   O2 #8         64 45 32 32         0.000       0.000      0.150
 C1   N4   O2   O1 #7         64 45 32 32         0.000       0.000      0.150
 O1   N4   O2   C1 #3         32 45 32 64         0.000       0.000      0.150
 C2   N5   C3   C4 #11        63 40 22 22        57.459      -0.362     -0.005
 C2   N5   C4   C3 #10        63 40 22 22       -57.051      -0.357     -0.005
 C3   N5   C4   C2 #5         22 40 22 63        60.998      -0.408     -0.005
 C6   C7   O3   C8 #16         1  3  7  1        -2.226       0.016      0.146
 C6   C7   C8   O3 #15         1  3  1  7         2.118       0.014      0.146
 O3   C7   C8   C6 #13         7  3  1  1        -2.217       0.016      0.146

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0725


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      N3       39  65  64  66     0      -1.945     0.008   0.000   7.000   0.000
 N1   N2 #2      C1 #3      N4       39  65  64  45     0     178.900     0.003   0.000   7.000   0.000
 N1   C2 #5      N3 #4      C1       39  63  66  64     0       0.643     0.001   0.000   7.000   0.000
 N1   C2 #5      N5 #9      C3       39  63  40  22     0    -150.521     0.872   0.000   3.600   0.000
 N1   C2 #5      N5 #9      C4       39  63  40  22     0     141.686     1.384   0.000   3.600   0.000
 N1   C5 #12     C6 #13     C7       39   1   1   3     0      62.850     0.002   0.000   0.000   0.300
 N1   C5 #12     C6 #13     H7       39   1   1   5     0    -177.703     0.001   0.000   0.000   0.278
 N1   C5 #12     C6 #13     H8       39   1   1   5     0     -58.594     0.000   0.000   0.000   0.278
 N2   N1 #1      C2 #5      N3       65  39  63  66     0      -1.948     0.005   0.000   4.000   0.000
 N2   N1 #1      C2 #5      N5       65  39  63  40     0     177.495     0.008   0.000   4.000   0.000
 N2   N1 #1      C5 #12     C6       65  39   1   1     0      34.932     0.000   0.000   0.000   0.000
 N2   N1 #1      C5 #12     H6       65  39   1   5     0     -86.193     0.000   0.000   0.000   0.000
 N2   N1 #1      C5 #12     H5       65  39   1   5     0     158.060     0.000   0.000   0.000   0.000
 N2   C1 #3      N3 #4      C2       65  64  66  63     0       0.869     0.002   0.000   7.000   0.000
 N2   C1 #3      N4 #6      O1       65  64  45  32     0      -3.386     0.006   0.000   1.800   0.000
 N2   C1 #3      N4 #6      O2       65  64  45  32     0     176.619     0.006   0.000   1.800   0.000
 C1   N2 #2      N1 #1      C2       64  65  39  63     0       2.256     0.006   0.000   4.000   0.000
 C1   N2 #2      N1 #1      C5       64  65  39   1     0    -179.936     0.000   0.000   4.000   0.000
 C1   N3 #4      C2 #5      N5       64  66  63  40     0    -178.723     0.003   0.000   7.000   0.000
 N3   C1 #3      N4 #6      O1       66  64  45  32     0     177.515     0.003   0.000   1.800   0.000
 N3   C1 #3      N4 #6      O2       66  64  45  32     0      -2.481     0.003   0.000   1.800   0.000
 N3   C2 #5      N1 #1      C5       66  63  39   1     0    -179.557     0.000   0.000   4.000   0.000
 N3   C2 #5      N5 #9      C3       66  63  40  22     0      28.784     0.835   0.000   3.600   0.000
 N3   C2 #5      N5 #9      C4       66  63  40  22     0     -39.009     1.426   0.000   3.600   0.000
 C2   N1 #1      C5 #12     C6       63  39   1   1     0    -147.651    -0.054   0.000  -0.080  -0.056
 C2   N1 #1      C5 #12     H6       63  39   1   5     0      91.223    -0.060   0.000   0.000  -0.113
 C2   N1 #1      C5 #12     H5       63  39   1   5     0     -24.524    -0.072   0.000   0.000  -0.113
 C2   N3 #4      C1 #3      N4       63  66  64  45     0    -179.988     0.000   0.000   7.000   0.000
 C2   N5 #9      C3 #10     C4       63  40  22  22     0    -105.217     0.255   0.000   0.000   0.297
 C2   N5 #9      C3 #10     H1       63  40  22   5     0     144.080     0.194   0.000   0.000   0.297
 C2   N5 #9      C3 #10     H2       63  40  22   5     0       4.394     0.293   0.000   0.000   0.297
 C2   N5 #9      C4 #11     C3       63  40  22  22     0     106.153     0.260   0.000   0.000   0.297
 C2   N5 #9      C4 #11     H3       63  40  22   5     0    -142.787     0.203   0.000   0.000   0.297
 C2   N5 #9      C4 #11     H4       63  40  22   5     0      -3.681     0.294   0.000   0.000   0.297
 N5   C2 #5      N1 #1      C5       40  63  39   1     0      -0.114     0.000   0.000   4.000   0.000
 N5   C3 #10     C4 #11     H3       40  22  22   5     0    -100.997     0.182   0.000   0.000   0.236
 N5   C3 #10     C4 #11     H4       40  22  22   5     0     105.355     0.203   0.000   0.000   0.236
 N5   C4 #11     C3 #10     H1       40  22  22   5     0     101.350     0.184   0.000   0.000   0.236
 N5   C4 #11     C3 #10     H2       40  22  22   5     0    -105.672     0.204   0.000   0.000   0.236
 C3   N5 #9      C4 #11     H3       22  40  22   5     0     111.059     0.281   0.000   0.000   0.297
 C3   N5 #9      C4 #11     H4       22  40  22   5     0    -109.834     0.276   0.000   0.000   0.297
 C4   N5 #9      C3 #10     H1       22  40  22   5     0    -110.702     0.280   0.000   0.000   0.297
 C4   N5 #9      C3 #10     H2       22  40  22   5     0     109.611     0.276   0.000   0.000   0.297
 C5   C6 #13     C7 #14     O3        1   1   3   7     0      24.608     1.019   0.825   0.139   0.325
 C5   C6 #13     C7 #14     C8        1   1   3   1     0    -157.884     0.192   0.103   0.177   0.545
 C6   C7 #14     C8 #16     H9        1   3   1   5     0     -60.286     0.010  -0.073   0.085   0.531
 C6   C7 #14     C8 #16     H10       1   3   1   5     0    -179.880     0.000  -0.073   0.085   0.531
 C6   C7 #14     C8 #16     H11       1   3   1   5     0      60.795     0.011  -0.073   0.085   0.531
 C7   C6 #13     C5 #12     H6        3   1   1   5     0    -178.125     0.000  -0.256   0.058   0.000
 C7   C6 #13     C5 #12     H5        3   1   1   5     0     -59.193    -0.151  -0.256   0.058   0.000
 O3   C7 #14     C6 #13     H7        7   3   1   5     0     -96.167    -0.894   0.659  -1.407   0.308
 O3   C7 #14     C6 #13     H8        7   3   1   5     0     147.046    -0.186   0.659  -1.407   0.308
 O3   C7 #14     C8 #16     H9        7   3   1   5     0     117.232    -0.627   0.659  -1.407   0.308
 O3   C7 #14     C8 #16     H10       7   3   1   5     0      -2.362     0.963   0.659  -1.407   0.308
 O3   C7 #14     C8 #16     H11       7   3   1   5     0    -121.686    -0.555   0.659  -1.407   0.308
 C8   C7 #14     C6 #13     H7        1   3   1   5     0      81.341     0.190  -0.073   0.085   0.531
 C8   C7 #14     C6 #13     H8        1   3   1   5     0     -35.446     0.153  -0.073   0.085   0.531
 H1   C3 #10     C4 #11     H3        5  22  22   5     0       0.353     0.236   0.000   0.000   0.236
 H1   C3 #10     C4 #11     H4        5  22  22   5     0    -153.295     0.098   0.000   0.000   0.236
 H2   C3 #10     C4 #11     H3        5  22  22   5     0     153.332     0.098   0.000   0.000   0.236
 H2   C3 #10     C4 #11     H4        5  22  22   5     0      -0.316     0.236   0.000   0.000   0.236
 H6   C5 #12     C6 #13     H7        5   1   1   5     0     -58.678    -0.795   0.284  -1.386   0.314
 H6   C5 #12     C6 #13     H8        5   1   1   5     0      60.431    -0.836   0.284  -1.386   0.314
 H7   C6 #13     C5 #12     H5        5   1   1   5     0      60.254    -0.832   0.284  -1.386   0.314
 H8   C6 #13     C5 #12     H5        5   1   1   5     0     179.363     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.1015


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    93.882    14.233    37.501   -23.268    77.636     2.014

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #6      N1 #1       3.483    0.047    0.406   -0.359   21.272  4.006  0.072 
 N4 #6      C2 #5       3.509    0.098    0.488   -0.390   18.191  4.115  0.069 
 O1 #7      N1 #1       4.023   -0.065    0.037   -0.101  -13.311  3.823  0.071 
 O1 #7      N2 #2       2.737    1.673    2.813   -1.140   32.850  3.767  0.072 
 O1 #7      N3 #4       3.576   -0.074    0.087   -0.161   20.192  3.620  0.074 
 O1 #7      C2 #5       4.406   -0.048    0.016   -0.063  -10.482  3.955  0.064 
 O2 #8      N1 #1       4.361   -0.047    0.013   -0.060  -12.293  3.823  0.071 
 O2 #8      N2 #2       3.530   -0.057    0.163   -0.220   25.568  3.767  0.072 
 O2 #8      N3 #4       2.762    0.915    1.770   -0.855   26.033  3.620  0.074 
 O2 #8      C2 #5       4.022   -0.063    0.052   -0.115  -11.471  3.955  0.064 
 N5 #9      N2 #2       3.534   -0.030    0.240   -0.270   20.730  3.890  0.072 
 N5 #9      C1 #3       3.453    0.100    0.487   -0.386  -17.853  4.055  0.068 
 C3 #10     N1 #1       3.624   -0.031    0.229   -0.259   -0.660  3.984  0.070 
 C3 #10     C1 #3       4.180   -0.066    0.051   -0.117   -1.448  4.095  0.067 
 C3 #10     N3 #4       2.918    0.818    1.586   -0.768    1.471  3.823  0.067 
 C4 #11     N1 #1       3.581   -0.016    0.264   -0.280   -0.668  3.984  0.070 
 C4 #11     C1 #3       4.191   -0.065    0.050   -0.115   -1.444  4.095  0.067 
 C4 #11     N3 #4       2.952    0.694    1.406   -0.713    1.454  3.823  0.067 
 C5 #12     C1 #3       3.473    0.096    0.472   -0.376   10.751  4.075  0.067 
 C5 #12     N3 #4       3.605   -0.059    0.129   -0.188   -9.845  3.795  0.067 
 C5 #12     N5 #9       2.957    0.988    1.847   -0.859   -8.934  3.914  0.070 
 C5 #12     C3 #10      4.323   -0.055    0.022   -0.076   -0.602  3.961  0.068 
 C5 #12     C4 #11      4.253   -0.058    0.027   -0.085   -0.611  3.961  0.068 
 C6 #13     N2 #2       2.876    1.415    2.441   -1.027   -3.670  3.914  0.070 
 C6 #13     C1 #3       4.125   -0.066    0.057   -0.123    2.887  4.075  0.067 
 C6 #13     C2 #5       3.769   -0.044    0.177   -0.221    1.076  4.075  0.067 
 C6 #13     N5 #9       4.341   -0.053    0.018   -0.071   -1.947  3.914  0.070 
 C7 #14     N1 #1       3.029    0.904    1.728   -0.824   11.377  3.984  0.070 
 C7 #14     N2 #2       3.304    0.156    0.593   -0.437  -31.354  3.938  0.070 
 C7 #14     C1 #3       4.321   -0.061    0.033   -0.094   20.252  4.095  0.067 
 C7 #14     C2 #5       4.061   -0.067    0.074   -0.141    9.789  4.095  0.067 
 O3 #15     N1 #1       3.129    0.204    0.666   -0.462  -18.695  3.776  0.068 
 O3 #15     N2 #2       3.687   -0.070    0.078   -0.148   35.803  3.717  0.070 
 O3 #15     C1 #3       4.426   -0.042    0.012   -0.055  -25.164  3.916  0.061 
 O3 #15     C2 #5       3.784   -0.058    0.094   -0.152  -13.356  3.916  0.061 
 O3 #15     N5 #9       4.116   -0.053    0.019   -0.072   19.172  3.717  0.070 
 O3 #15     C5 #12      2.795    1.109    1.996   -0.886  -12.752  3.747  0.067 
 C8 #16     N1 #1       4.248   -0.060    0.028   -0.088    1.480  3.961  0.070 
 C8 #16     N2 #2       4.116   -0.064    0.036   -0.100   -3.437  3.914  0.070 
 C8 #16     C5 #12      3.862   -0.067    0.087   -0.154    0.993  3.938  0.068 
 H1 #17     C2 #5       3.255    0.028    0.161   -0.133    2.038  3.793  0.025 
 H2 #18     N1 #1       3.828   -0.026    0.014   -0.040    2.689  3.633  0.028 
 H2 #18     C1 #3       3.866   -0.024    0.019   -0.043    5.046  3.793  0.025 
 H2 #18     N3 #4       2.595    0.360    0.723   -0.363   -7.096  3.368  0.034 
 H2 #18     C2 #5       2.548    1.327    1.965   -0.638    2.593  3.793  0.025 
 H3 #19     C2 #5       3.244    0.032    0.168   -0.136    2.045  3.793  0.025 
 H3 #19     H1 #17      2.530    0.031    0.154   -0.122    0.965  2.970  0.022 
 H3 #19     H2 #18      3.137   -0.020    0.011   -0.030    0.782  2.970  0.022 
 H4 #20     N1 #1       3.754   -0.027    0.019   -0.046    2.741  3.633  0.028 
 H4 #20     C1 #3       3.883   -0.024    0.018   -0.042    5.024  3.793  0.025 
 H4 #20     N3 #4       2.657    0.251    0.563   -0.312   -6.933  3.368  0.034 
 H4 #20     C2 #5       2.534    1.404    2.066   -0.662    2.607  3.793  0.025 
 H4 #20     H1 #17      3.136   -0.020    0.011   -0.030    0.782  2.970  0.022 
 H4 #20     H2 #18      2.546    0.025    0.143   -0.118    0.959  2.970  0.022 
 H6 #21     N2 #2       2.877    0.150    0.388   -0.238    0.000  3.563  0.030 
 H6 #21     C1 #3       3.904   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H6 #21     C2 #5       3.018    0.160    0.377   -0.217    0.000  3.793  0.025 
 H6 #21     N5 #9       3.337   -0.023    0.068   -0.091    0.000  3.563  0.030 
 H6 #21     C7 #14      3.459   -0.025    0.051   -0.076    0.000  3.633  0.027 
 H7 #22     N1 #1       3.428   -0.024    0.059   -0.083    0.000  3.633  0.028 
 H7 #22     O3 #15      2.941   -0.006    0.141   -0.147    0.000  3.280  0.036 
 H7 #22     C8 #16      2.974    0.090    0.284   -0.194    0.000  3.599  0.028 
 H7 #22     H6 #21      2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H8 #23     N1 #1       2.769    0.357    0.687   -0.330    0.000  3.633  0.028 
 H8 #23     N2 #2       2.642    0.536    0.948   -0.412    0.000  3.563  0.030 
 H8 #23     C1 #3       3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H8 #23     O3 #15      3.214   -0.036    0.047   -0.083    0.000  3.280  0.036 
 H8 #23     C8 #16      2.663    0.519    0.913   -0.394    0.000  3.599  0.028 
 H8 #23     H6 #21      2.508    0.040    0.170   -0.129    0.000  2.970  0.022 
 H9 #24     C6 #13      2.831    0.220    0.486   -0.266    0.000  3.599  0.028 
 H9 #24     O3 #15      3.077   -0.029    0.081   -0.110    0.000  3.280  0.036 
 H9 #24     H7 #22      2.836   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H9 #24     H8 #23      2.904   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H10 #25    C6 #13      3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H10 #25    O3 #15      2.516    0.415    0.818   -0.403    0.000  3.280  0.036 
 H11 #26    N2 #2       3.728   -0.028    0.017   -0.044    0.000  3.563  0.030 
 H11 #26    C6 #13      2.836    0.215    0.478   -0.263    0.000  3.599  0.028 
 H11 #26    O3 #15      3.101   -0.031    0.074   -0.104    0.000  3.280  0.036 
 H11 #26    H8 #23      2.513    0.038    0.166   -0.128    0.000  2.970  0.022 
 H5 #27     N2 #2       3.294   -0.020    0.080   -0.099    0.000  3.563  0.030 
 H5 #27     C2 #5       2.678    0.789    1.254   -0.465    0.000  3.793  0.025 
 H5 #27     N5 #9       2.593    0.676    1.140   -0.464    0.000  3.563  0.030 
 H5 #27     C4 #11      3.749   -0.026    0.018   -0.045    0.000  3.633  0.027 
 H5 #27     C7 #14      2.757    0.365    0.692   -0.328    0.000  3.633  0.027 
 H5 #27     O3 #15      2.617    0.226    0.539   -0.313    0.000  3.280  0.036 
 H5 #27     H7 #22      2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 H5 #27     H8 #23      3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VAJFAN

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          16
      PI PAIR ON SP2-N          12
       PI PAIR ON O OR S          15
 SUBRING  1 has  8 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         4    C2 #2         2    C3 #3         2    C4 #4         4
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11       1    N1 #12       43
 N2 #13       42    N3 #14       42    S1 #15       15    S2 #16       15
 S3 #17       18    O1 #18       32    O2 #19       32    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CSP    C2 #2       C=C    C3 #3       C=C    C4 #4       CSP 
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CR     N1 #12      NSO2
 N2 #13      NSP    N3 #14      NSP    S1 #15      S      S2 #16      S   
 S3 #17      SO2N   O1 #18      O2S    O2 #19      O2S    H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.492    C2 #2      0.166    C3 #3      0.166    C4 #4      0.492
 C5 #5     -0.009    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.143
 C9 #9     -0.150    C10 #10   -0.150    C11 #11    0.143    N1 #12    -0.318
 N2 #13    -0.557    N3 #14    -0.557    S1 #15    -0.011    S2 #16    -0.011
 S3 #17     1.447    O1 #18    -0.650    O2 #19    -0.650    H1 #20     0.150
 H2 #21     0.150    H3 #22     0.150    H4 #23     0.150    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N1 #12     0.000
 N2 #13     0.000    N3 #14     0.000    S1 #15     0.000    S2 #16     0.000
 S3 #17     0.000    O1 #18     0.000    O2 #19     0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     50.90003
 
 Bond Stretching          1.66939
 Angle Bending           10.62209
 Out-of-Plane Bending     0.02886
 Stretch-Bend             0.39909
 Bond Torsion
     Rotatable Bonds     -6.07536
     Ring Bonds           1.91562
     Total Torsion       -4.15974
 Nonbonded
     vdW Repulsion       56.30917
     vdW Attraction     -35.82532
     Net vdW             20.48386
 Electrostatic           21.85648
 
     RMS gradient =  8.99E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          4    2     1      1.421    1.415    0.006     0.013     5.657
 C1 #1      N2 #13         4   42     0      1.159    1.160   -0.001     0.000    16.582
 C2 #2      C3 #3          2    2     0      1.333    1.333    0.000     0.000     9.505
 C2 #2      S1 #15         2   15     0      1.731    1.720    0.011     0.031     3.896
 C3 #3      C4 #4          2    4     1      1.421    1.415    0.006     0.013     5.657
 C3 #3      S2 #16         2   15     0      1.731    1.720    0.011     0.031     3.896
 C4 #4      N3 #14         4   42     0      1.159    1.160   -0.001     0.000    16.582
 C5 #5      C6 #6         37   37     0      1.398    1.374    0.024     0.220     5.573
 C5 #5      C10 #10       37   37     0      1.398    1.374    0.024     0.220     5.573
 C5 #5      S3 #17        37   18     0      1.788    1.770    0.018     0.073     3.281
 C6 #6      C7 #7         37   37     0      1.395    1.374    0.021     0.169     5.573
 C6 #6      H1 #20        37    5     0      1.088    1.084    0.004     0.008     5.306
 C7 #7      C8 #8         37   37     0      1.401    1.374    0.027     0.283     5.573
 C7 #7      H2 #21        37    5     0      1.089    1.084    0.005     0.010     5.306
 C8 #8      C9 #9         37   37     0      1.401    1.374    0.027     0.283     5.573
 C8 #8      C11 #11       37    1     0      1.502    1.486    0.016     0.085     4.957
 C9 #9      C10 #10       37   37     0      1.395    1.374    0.021     0.169     5.573
 C9 #9      H3 #22        37    5     0      1.089    1.084    0.005     0.010     5.306
 C10 #10    H4 #23        37    5     0      1.088    1.084    0.004     0.008     5.306
 C11 #11    H5 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H6 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    H7 #26         1    5     0      1.094    1.093    0.001     0.001     4.766
 N1 #12     S1 #15        43   15     0      1.712    1.717   -0.005     0.006     3.221
 N1 #12     S2 #16        43   15     0      1.712    1.717   -0.005     0.006     3.221
 N1 #12     S3 #17        43   18     0      1.721    1.710    0.011     0.026     3.301
 S3 #17     O1 #18        18   32     0      1.451    1.450    0.001     0.001    10.748
 S3 #17     O2 #19        18   32     0      1.451    1.450    0.001     0.001    10.748

      TOTAL BOND STRAIN ENERGY =     1.6694


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N2     2    4   42    1     179.811    180.000     -0.189      0.000      0.474
 C1   C2 #2      C3     4    2    2    1     123.924    121.053      2.871      0.160      0.902
 C1   C2 #2      S1     4    2   15    1     120.770    122.447     -1.677      0.056      0.906
 C3   C2 #2      S1     2    2   15    0     115.303    121.553     -6.250      0.832      0.931
 C2   C3 #3      C4     2    2    4    1     123.924    121.053      2.871      0.160      0.902
 C2   C3 #3      S2     2    2   15    0     115.303    121.553     -6.250      0.832      0.931
 C4   C3 #3      S2     4    2   15    1     120.770    122.447     -1.677      0.056      0.906
 C3   C4 #4      N3     2    4   42    1     179.810    180.000     -0.190      0.000      0.474
 C6   C5 #5      C10   37   37   37    0     120.604    119.977      0.627      0.006      0.669
 C6   C5 #5      S3    37   37   18    0     119.690    113.991      5.699      0.703      1.029
 C10  C5 #5      S3    37   37   18    0     119.690    113.991      5.699      0.704      1.029
 C5   C6 #6      C7    37   37   37    0     119.465    119.977     -0.512      0.004      0.669
 C5   C6 #6      H1    37   37    5    0     121.124    120.571      0.553      0.004      0.563
 C7   C6 #6      H1    37   37    5    0     119.410    120.571     -1.161      0.017      0.563
 C6   C7 #7      C8    37   37   37    0     120.457    119.977      0.480      0.003      0.669
 C6   C7 #7      H2    37   37    5    0     119.379    120.571     -1.192      0.018      0.563
 C8   C7 #7      H2    37   37    5    0     120.163    120.571     -0.408      0.002      0.563
 C7   C8 #8      C9    37   37   37    0     119.413    119.977     -0.564      0.005      0.669
 C7   C8 #8      C11   37   37    1    0     120.247    120.419     -0.172      0.001      0.803
 C9   C8 #8      C11   37   37    1    0     120.246    120.419     -0.173      0.001      0.803
 C8   C9 #9      C10   37   37   37    0     120.456    119.977      0.479      0.003      0.669
 C8   C9 #9      H3    37   37    5    0     120.164    120.571     -0.407      0.002      0.563
 C10  C9 #9      H3    37   37    5    0     119.379    120.571     -1.192      0.018      0.563
 C5   C10 #10    C9    37   37   37    0     119.466    119.977     -0.511      0.004      0.669
 C5   C10 #10    H4    37   37    5    0     121.123    120.571      0.552      0.004      0.563
 C9   C10 #10    H4    37   37    5    0     119.412    120.571     -1.159      0.017      0.563
 C8   C11 #11    H5    37    1    5    0     110.854    109.491      1.363      0.025      0.627
 C8   C11 #11    H6    37    1    5    0     110.854    109.491      1.363      0.025      0.627
 C8   C11 #11    H7    37    1    5    0     109.988    109.491      0.497      0.003      0.627
 H5   C11 #11    H6     5    1    5    0     107.235    108.836     -1.601      0.029      0.516
 H5   C11 #11    H7     5    1    5    0     108.917    108.836      0.081      0.000      0.516
 H6   C11 #11    H7     5    1    5    0     108.918    108.836      0.082      0.000      0.516
 S1   N1 #12     S2    15   43   15    0     110.480    103.008      7.472      1.807      1.558
 S1   N1 #12     S3    15   43   18    0     116.224    108.458      7.766      1.762      1.409
 S2   N1 #12     S3    15   43   18    0     116.223    108.458      7.765      1.762      1.409
 C2   S1 #15     N1     2   15   43    0      93.673     90.872      2.801      0.288      1.709
 C3   S2 #16     N1     2   15   43    0      93.672     90.872      2.800      0.288      1.709
 C5   S3 #17     N1    37   18   43    0     104.536     99.200      5.336      0.851      1.416
 C5   S3 #17     O1    37   18   32    0     106.693    105.280      1.413      0.065      1.497
 C5   S3 #17     O2    37   18   32    0     106.693    105.280      1.413      0.065      1.497
 N1   S3 #17     O1    43   18   32    0     108.922    108.548      0.374      0.005      1.569
 N1   S3 #17     O2    43   18   32    0     108.922    108.548      0.374      0.005      1.569
 O1   S3 #17     O2    32   18   32    0     119.976    120.924     -0.948      0.031      1.569

     TOTAL ANGLE STRAIN ENERGY =    10.6221


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   C2 #2      C3     4    2    2    2     123.924      2.871      0.006      0.012      0.300
 C3   C2 #2      C1     2    2    4    2     123.924      2.871      0.000      0.001      0.300
 C1   C2 #2      S1     4    2   15    1     120.770     -1.677      0.006     -0.007      0.300
 S1   C2 #2      C1    15    2    4    1     120.770     -1.677      0.011     -0.022      0.500
 C3   C2 #2      S1     2    2   15    0     115.303     -6.250      0.000     -0.002      0.300
 S1   C2 #2      C3    15    2    2    0     115.303     -6.250      0.011     -0.083      0.500
 C2   C3 #3      C4     2    2    4    2     123.924      2.871      0.000      0.001      0.300
 C4   C3 #3      C2     4    2    2    2     123.924      2.871      0.006      0.012      0.300
 C2   C3 #3      S2     2    2   15    0     115.303     -6.250      0.000     -0.002      0.300
 S2   C3 #3      C2    15    2    2    0     115.303     -6.250      0.011     -0.083      0.500
 C4   C3 #3      S2     4    2   15    1     120.770     -1.677      0.006     -0.007      0.300
 S2   C3 #3      C4    15    2    4    1     120.770     -1.677      0.011     -0.022      0.500
 C6   C5 #5      C10   37   37   37    0     120.604      0.627      0.024     -0.016     -0.411
 C10  C5 #5      C6    37   37   37    0     120.604      0.627      0.024     -0.016     -0.411
 C6   C5 #5      S3    37   37   18    0     119.690      5.699      0.024      0.103      0.300
 S3   C5 #5      C6    18   37   37    0     119.690      5.699      0.018      0.128      0.500
 C10  C5 #5      S3    37   37   18    0     119.690      5.699      0.024      0.103      0.300
 S3   C5 #5      C10   18   37   37    0     119.690      5.699      0.018      0.128      0.500
 C5   C6 #6      C7    37   37   37    0     119.465     -0.512      0.024      0.013     -0.411
 C7   C6 #6      C5    37   37   37    0     119.465     -0.512      0.021      0.011     -0.411
 C5   C6 #6      H1    37   37    5    0     121.124      0.553      0.024      0.008      0.250
 H1   C6 #6      C5     5   37   37    0     121.124      0.553      0.004      0.002      0.279
 C7   C6 #6      H1    37   37    5    0     119.410     -1.161      0.021     -0.015      0.250
 H1   C6 #6      C7     5   37   37    0     119.410     -1.161      0.004     -0.004      0.279
 C6   C7 #7      C8    37   37   37    0     120.457      0.480      0.021     -0.010     -0.411
 C8   C7 #7      C6    37   37   37    0     120.457      0.480      0.027     -0.014     -0.411
 C6   C7 #7      H2    37   37    5    0     119.379     -1.192      0.021     -0.016      0.250
 H2   C7 #7      C6     5   37   37    0     119.379     -1.192      0.005     -0.004      0.279
 C8   C7 #7      H2    37   37    5    0     120.163     -0.408      0.027     -0.007      0.250
 H2   C7 #7      C8     5   37   37    0     120.163     -0.408      0.005     -0.001      0.279
 C7   C8 #8      C9    37   37   37    0     119.413     -0.564      0.027      0.016     -0.411
 C9   C8 #8      C7    37   37   37    0     119.413     -0.564      0.027      0.016     -0.411
 C7   C8 #8      C11   37   37    1    0     120.247     -0.172      0.027     -0.004      0.311
 C11  C8 #8      C7     1   37   37    0     120.247     -0.172      0.016     -0.003      0.485
 C9   C8 #8      C11   37   37    1    0     120.246     -0.173      0.027     -0.004      0.311
 C11  C8 #8      C9     1   37   37    0     120.246     -0.173      0.016     -0.003      0.485
 C8   C9 #9      C10   37   37   37    0     120.456      0.479      0.027     -0.013     -0.411
 C10  C9 #9      C8    37   37   37    0     120.456      0.479      0.021     -0.010     -0.411
 C8   C9 #9      H3    37   37    5    0     120.164     -0.407      0.027     -0.007      0.250
 H3   C9 #9      C8     5   37   37    0     120.164     -0.407      0.005     -0.001      0.279
 C10  C9 #9      H3    37   37    5    0     119.379     -1.192      0.021     -0.016      0.250
 H3   C9 #9      C10    5   37   37    0     119.379     -1.192      0.005     -0.004      0.279
 C5   C10 #10    C9    37   37   37    0     119.466     -0.511      0.024      0.013     -0.411
 C9   C10 #10    C5    37   37   37    0     119.466     -0.511      0.021      0.011     -0.411
 C5   C10 #10    H4    37   37    5    0     121.123      0.552      0.024      0.008      0.250
 H4   C10 #10    C5     5   37   37    0     121.123      0.552      0.004      0.002      0.279
 C9   C10 #10    H4    37   37    5    0     119.412     -1.159      0.021     -0.015      0.250
 H4   C10 #10    C9     5   37   37    0     119.412     -1.159      0.004     -0.004      0.279
 C8   C11 #11    H5    37    1    5    0     110.854      1.363      0.016      0.015      0.287
 H5   C11 #11    C8     5    1   37    0     110.854      1.363      0.002      0.001      0.074
 C8   C11 #11    H6    37    1    5    0     110.854      1.363      0.016      0.015      0.287
 H6   C11 #11    C8     5    1   37    0     110.854      1.363      0.002      0.001      0.074
 C8   C11 #11    H7    37    1    5    0     109.988      0.497      0.016      0.006      0.287
 H7   C11 #11    C8     5    1   37    0     109.988      0.497      0.001      0.000      0.074
 H5   C11 #11    H6     5    1    5    0     107.235     -1.601      0.002     -0.001      0.115
 H6   C11 #11    H5     5    1    5    0     107.235     -1.601      0.002     -0.001      0.115
 H5   C11 #11    H7     5    1    5    0     108.917      0.081      0.002      0.000      0.115
 H7   C11 #11    H5     5    1    5    0     108.917      0.081      0.001      0.000      0.115
 H6   C11 #11    H7     5    1    5    0     108.918      0.082      0.002      0.000      0.115
 H7   C11 #11    H6     5    1    5    0     108.918      0.082      0.001      0.000      0.115
 S1   N1 #12     S2    15   43   15    0     110.480      7.472     -0.005     -0.048      0.500
 S2   N1 #12     S1    15   43   15    0     110.480      7.472     -0.005     -0.048      0.500
 S1   N1 #12     S3    15   43   18    0     116.224      7.766     -0.005     -0.050      0.500
 S3   N1 #12     S1    18   43   15    0     116.224      7.766      0.011      0.103      0.500
 S2   N1 #12     S3    15   43   18    0     116.223      7.765     -0.005     -0.050      0.500
 S3   N1 #12     S2    18   43   15    0     116.223      7.765      0.011      0.103      0.500
 C2   S1 #15     N1     2   15   43    0      93.673      2.801      0.011      0.022      0.300
 N1   S1 #15     C2    43   15    2    0      93.673      2.801     -0.005     -0.011      0.300
 C3   S2 #16     N1     2   15   43    0      93.672      2.800      0.011      0.022      0.300
 N1   S2 #16     C3    43   15    2    0      93.672      2.800     -0.005     -0.011      0.300
 C5   S3 #17     N1    37   18   43    0     104.536      5.336      0.018      0.072      0.300
 N1   S3 #17     C5    43   18   37    0     104.536      5.336      0.011      0.042      0.300
 C5   S3 #17     O1    37   18   32    0     106.693      1.413      0.018      0.019      0.300
 O1   S3 #17     C5    32   18   37    0     106.693      1.413      0.001      0.001      0.300
 C5   S3 #17     O2    37   18   32    0     106.693      1.413      0.018      0.019      0.300
 O2   S3 #17     C5    32   18   37    0     106.693      1.413      0.001      0.001      0.300
 N1   S3 #17     O1    43   18   32    0     108.922      0.374      0.011      0.003      0.281
 O1   S3 #17     N1    32   18   43    0     108.922      0.374      0.001      0.000      0.384
 N1   S3 #17     O2    43   18   32    0     108.922      0.374      0.011      0.003      0.281
 O2   S3 #17     N1    32   18   43    0     108.922      0.374      0.001      0.000      0.384
 O1   S3 #17     O2    32   18   32    0     119.976     -0.948      0.001     -0.001      0.404
 O2   S3 #17     O1    32   18   32    0     119.976     -0.948      0.001     -0.001      0.404

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3991


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   C3   S1 #15         4  2  2 15         0.526       0.000      0.020
 C1   C2   S1   C3 #3          4  2 15  2        -0.508       0.000      0.020
 C3   C2   S1   C1 #1          2  2 15  4         0.483       0.000      0.020
 C2   C3   C4   S2 #16         2  2  4 15         0.526       0.000      0.020
 C2   C3   S2   C4 #4          2  2 15  4        -0.483       0.000      0.020
 C4   C3   S2   C2 #2          4  2 15  2         0.508       0.000      0.020
 C6   C5   C10  S3 #17        37 37 37 18        -1.255       0.001      0.035
 C6   C5   S3   C10 #10       37 37 18 37         1.243       0.001      0.035
 C10  C5   S3   C6 #6         37 37 18 37        -1.243       0.001      0.035
 C5   C6   C7   H1 #20        37 37 37  5         0.000       0.000      0.015
 C5   C6   H1   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H1   C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H2 #21        37 37 37  5         0.349       0.000      0.015
 C6   C7   H2   C8 #8         37 37  5 37        -0.345       0.000      0.015
 C8   C7   H2   C6 #6         37 37  5 37         0.348       0.000      0.015
 C7   C8   C9   C11 #11       37 37 37  1         3.027       0.008      0.040
 C7   C8   C11  C9 #9         37 37  1 37        -3.052       0.008      0.040
 C9   C8   C11  C7 #7         37 37  1 37         3.052       0.008      0.040
 C8   C9   C10  H3 #22        37 37 37  5         0.349       0.000      0.015
 C8   C9   H3   C10 #10       37 37  5 37        -0.348       0.000      0.015
 C10  C9   H3   C8 #8         37 37  5 37         0.345       0.000      0.015
 C5   C10  C9   H4 #23        37 37 37  5         0.000       0.000      0.015
 C5   C10  H4   C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C10  H4   C5 #5         37 37  5 37         0.000       0.000      0.015
 S1   N1   S2   S3 #17        15 43 15 18       -39.193       0.000      0.000
 S1   N1   S3   S2 #16        15 43 18 15        41.293       0.000      0.000
 S2   N1   S3   S1 #15        15 43 18 15       -41.293       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0289


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        4   2   2   4     0       0.000     0.000   0.000  12.000   0.000
 C1   C2 #2      C3 #3      S2        4   2   2  15     0    -179.418     0.001   0.000  12.000   0.000
 C1   C2 #2      S1 #15     N1        4   2  15  43     2    -160.773     0.154   0.000   1.423   0.000
 C2   C3 #3      S2 #16     N1        2   2  15  43     0     -19.789     0.163   0.000   1.423   0.000
 C2   S1 #15     N1 #12     S2        2  15  43  15     0     -32.468     0.185   0.000   0.000   0.424
 C2   S1 #15     N1 #12     S3        2  15  43  18     0     102.748     0.343   0.000   0.000   0.424
 C3   C2 #2      S1 #15     N1        2   2  15  43     0      19.789     0.163   0.000   1.423   0.000
 C3   S2 #16     N1 #12     S1        2  15  43  15     0      32.468     0.185   0.000   0.000   0.424
 C3   S2 #16     N1 #12     S3        2  15  43  18     0    -102.748     0.343   0.000   0.000   0.424
 C4   C3 #3      C2 #2      S1        4   2   2  15     0     179.418     0.001   0.000  12.000   0.000
 C4   C3 #3      S2 #16     N1        4   2  15  43     2     160.773     0.154   0.000   1.423   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.712     0.001   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H2       37  37  37   5     0     179.689     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      C8       37  37  37  37     0       0.712     0.001   0.000   7.000   0.000
 C5   C10 #10    C9 #9      H3       37  37  37   5     0    -179.688     0.000   0.000   7.000   0.000
 C5   S3 #17     N1 #12     S1       37  18  43  15     0     -66.320     0.009   0.000   0.000   0.350
 C5   S3 #17     N1 #12     S2       37  18  43  15     0      66.320     0.009   0.000   0.000   0.350
 C6   C5 #5      C10 #10    C9       37  37  37  37     0      -3.675     0.029   0.000   7.000   0.000
 C6   C5 #5      C10 #10    H4       37  37  37   5     0     176.330     0.029   0.000   7.000   0.000
 C6   C5 #5      S3 #17     N1       37  37  18  43     0      90.715    -1.821   0.228  -1.741  -0.371
 C6   C5 #5      S3 #17     O1       37  37  18  32     0    -153.976    -0.436  -0.173  -0.965  -0.610
 C6   C5 #5      S3 #17     O2       37  37  18  32     0     -24.593    -0.722  -0.173  -0.965  -0.610
 C6   C7 #7      C8 #8      C9       37  37  37  37     0      -2.197     0.010   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C11      37  37  37   1     0    -178.692     0.004   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  37  37     0       3.675     0.029   0.000   7.000   0.000
 C7   C6 #6      C5 #5      S3       37  37  37  18     0    -177.769     0.011   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       2.197     0.010   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H3       37  37  37   5     0    -177.400     0.014   0.000   7.000   0.000
 C7   C8 #8      C11 #11    H5       37  37   1   5     0     -32.280     0.052   0.000  -0.420   0.391
 C7   C8 #8      C11 #11    H6       37  37   1   5     0    -151.254     0.086   0.000  -0.420   0.391
 C7   C8 #8      C11 #11    H7       37  37   1   5     0      88.232    -0.242   0.000  -0.420   0.391
 C8   C7 #7      C6 #6      H1       37  37  37   5     0     179.293     0.001   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H4       37  37  37   5     0    -179.293     0.001   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H2       37  37  37   5     0     177.400     0.014   0.000   7.000   0.000
 C9   C8 #8      C11 #11    H5       37  37   1   5     0     151.254     0.086   0.000  -0.420   0.391
 C9   C8 #8      C11 #11    H6       37  37   1   5     0      32.280     0.052   0.000  -0.420   0.391
 C9   C8 #8      C11 #11    H7       37  37   1   5     0     -88.234    -0.242   0.000  -0.420   0.391
 C9   C10 #10    C5 #5      S3       37  37  37  18     0     177.769     0.011   0.000   7.000   0.000
 C10  C5 #5      C6 #6      H1       37  37  37   5     0    -176.330     0.029   0.000   7.000   0.000
 C10  C5 #5      S3 #17     N1       37  37  18  43     0     -90.716    -1.821   0.228  -1.741  -0.371
 C10  C5 #5      S3 #17     O1       37  37  18  32     0      24.593    -0.722  -0.173  -0.965  -0.610
 C10  C5 #5      S3 #17     O2       37  37  18  32     0     153.976    -0.437  -0.173  -0.965  -0.610
 C10  C9 #9      C8 #8      C11      37  37  37   1     0     178.692     0.004   0.000   7.000   0.000
 C11  C8 #8      C7 #7      H2        1  37  37   5     0       0.904     0.002   0.000   7.000   0.000
 C11  C8 #8      C9 #9      H3        1  37  37   5     0      -0.904     0.002   0.000   7.000   0.000
 S1   C2 #2      C3 #3      S2       15   2   2  15     0       0.000     0.000   0.000  12.000   0.000
 S1   N1 #12     S3 #17     O1       15  43  18  32     0     179.941     0.000   0.000   0.000   0.350
 S1   N1 #12     S3 #17     O2       15  43  18  32     0      47.419     0.037   0.000   0.000   0.350
 S2   N1 #12     S3 #17     O1       15  43  18  32     0     -47.419     0.037   0.000   0.000   0.350
 S2   N1 #12     S3 #17     O2       15  43  18  32     0    -179.941     0.000   0.000   0.000   0.350
 S3   C5 #5      C6 #6      H1       18  37  37   5     0       2.226     0.011   0.000   7.000   0.000
 S3   C5 #5      C10 #10    H4       18  37  37   5     0      -2.226     0.011   0.000   7.000   0.000
 H1   C6 #6      C7 #7      H2        5  37  37   5     0      -0.307     0.000   0.000   7.000   0.000
 H3   C9 #9      C10 #10    H4        5  37  37   5     0       0.307     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -4.1597


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.265    20.484    56.309   -35.825    21.856    -6.075

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.919    2.296    3.619   -1.323   20.312  4.154  0.068 
 C5 #5      C1 #1       4.198   -0.068    0.063   -0.130   -0.346  4.174  0.068 
 C5 #5      C2 #2       3.407    0.305    0.828   -0.523   -0.144  4.193  0.068 
 C5 #5      C3 #3       3.407    0.305    0.828   -0.523   -0.144  4.193  0.068 
 C5 #5      C4 #4       4.198   -0.068    0.063   -0.130   -0.346  4.174  0.068 
 C6 #6      C1 #1       3.918   -0.054    0.151   -0.205   -6.178  4.174  0.068 
 C6 #6      C2 #2       3.557    0.112    0.507   -0.395   -2.292  4.193  0.068 
 C6 #6      C3 #3       3.987   -0.060    0.128   -0.189   -2.048  4.193  0.068 
 C6 #6      C4 #4       4.737   -0.046    0.013   -0.059   -5.121  4.174  0.068 
 C7 #7      C1 #1       4.152   -0.068    0.072   -0.140   -5.834  4.174  0.068 
 C7 #7      C2 #2       4.178   -0.068    0.071   -0.139   -1.956  4.193  0.068 
 C7 #7      C3 #3       4.547   -0.056    0.024   -0.080   -1.799  4.193  0.068 
 C8 #8      C1 #1       4.644   -0.050    0.017   -0.067   -4.996  4.174  0.068 
 C8 #8      C2 #2       4.622   -0.052    0.019   -0.072   -1.693  4.193  0.068 
 C8 #8      C3 #3       4.622   -0.052    0.019   -0.072   -1.693  4.193  0.068 
 C8 #8      C4 #4       4.644   -0.050    0.017   -0.067   -4.996  4.174  0.068 
 C8 #8      C5 #5       2.793    3.985    5.844   -1.859    0.113  4.193  0.068 
 C9 #9      C2 #2       4.547   -0.056    0.024   -0.080   -1.799  4.193  0.068 
 C9 #9      C3 #3       4.178   -0.068    0.071   -0.139   -1.956  4.193  0.068 
 C9 #9      C4 #4       4.152   -0.068    0.072   -0.140   -5.834  4.174  0.068 
 C9 #9      C6 #6       2.797    3.929    5.772   -1.843    1.968  4.193  0.068 
 C10 #10    C1 #1       4.737   -0.046    0.013   -0.059   -5.121  4.174  0.068 
 C10 #10    C2 #2       3.987   -0.060    0.128   -0.189   -2.048  4.193  0.068 
 C10 #10    C3 #3       3.557    0.112    0.507   -0.395   -2.292  4.193  0.068 
 C10 #10    C4 #4       3.918   -0.054    0.151   -0.205   -6.178  4.174  0.068 
 C10 #10    C7 #7       2.797    3.930    5.772   -1.843    1.968  4.193  0.068 
 C11 #11    C5 #5       4.295   -0.061    0.034   -0.094   -0.099  4.075  0.067 
 C11 #11    C6 #6       3.802   -0.050    0.159   -0.209   -1.392  4.075  0.067 
 C11 #11    C10 #10     3.802   -0.050    0.159   -0.209   -1.392  4.075  0.067 
 N1 #12     C1 #1       3.865   -0.063    0.117   -0.180   -9.956  4.032  0.068 
 N1 #12     C4 #4       3.865   -0.063    0.117   -0.180   -9.956  4.032  0.068 
 N1 #12     C6 #6       3.575    0.015    0.324   -0.309    3.277  4.055  0.068 
 N1 #12     C10 #10     3.575    0.015    0.324   -0.309    3.277  4.055  0.068 
 N2 #13     C3 #3       3.504    0.059    0.410   -0.351   -6.481  4.055  0.068 
 N2 #13     C4 #4       3.694   -0.037    0.205   -0.242  -24.316  4.032  0.068 
 N2 #13     C6 #6       4.529   -0.050    0.016   -0.066    6.061  4.055  0.068 
 N2 #13     C7 #7       4.474   -0.052    0.019   -0.071    6.133  4.055  0.068 
 N3 #14     C1 #1       3.694   -0.037    0.205   -0.242  -24.316  4.032  0.068 
 N3 #14     C2 #2       3.504    0.059    0.410   -0.351   -6.481  4.055  0.068 
 N3 #14     C9 #9       4.474   -0.052    0.019   -0.071    6.133  4.055  0.068 
 N3 #14     C10 #10     4.529   -0.050    0.016   -0.066    6.061  4.055  0.068 
 N3 #14     N2 #13      4.214   -0.060    0.026   -0.085   24.172  3.890  0.072 
 S1 #15     C4 #4       3.967   -0.095    0.334   -0.429   -0.336  4.268  0.133 
 S1 #15     C5 #5       3.432    0.781    1.912   -1.131    0.007  4.286  0.134 
 S1 #15     C6 #6       3.592    0.306    1.148   -0.843    0.150  4.286  0.134 
 S1 #15     C7 #7       4.647   -0.110    0.047   -0.157    0.117  4.286  0.134 
 S1 #15     C10 #10     4.443   -0.127    0.084   -0.211    0.122  4.286  0.134 
 S1 #15     N2 #13      3.771   -0.049    0.446   -0.495    0.399  4.162  0.130 
 S2 #16     C1 #1       3.967   -0.095    0.334   -0.429   -0.336  4.268  0.133 
 S2 #16     C5 #5       3.432    0.781    1.912   -1.131    0.007  4.286  0.134 
 S2 #16     C6 #6       4.443   -0.127    0.084   -0.211    0.122  4.286  0.134 
 S2 #16     C9 #9       4.647   -0.110    0.047   -0.157    0.117  4.286  0.134 
 S2 #16     C10 #10     3.592    0.306    1.149   -0.843    0.150  4.286  0.134 
 S2 #16     N3 #14      3.771   -0.049    0.446   -0.495    0.399  4.162  0.130 
 S3 #17     C1 #1       4.785   -0.077    0.016   -0.094   48.904  4.079  0.134 
 S3 #17     C2 #2       3.635    0.010    0.595   -0.585   16.234  4.100  0.133 
 S3 #17     C3 #3       3.635    0.010    0.595   -0.585   16.234  4.100  0.133 
 S3 #17     C4 #4       4.785   -0.077    0.016   -0.094   48.904  4.079  0.134 
 S3 #17     C7 #7       4.059   -0.133    0.152   -0.285  -13.155  4.100  0.133 
 S3 #17     C8 #8       4.581   -0.097    0.032   -0.129  -14.891  4.100  0.133 
 S3 #17     C9 #9       4.059   -0.133    0.152   -0.285  -13.155  4.100  0.133 
 O1 #18     C3 #3       4.324   -0.051    0.020   -0.072   -8.192  3.955  0.064 
 O1 #18     C6 #6       3.851   -0.063    0.090   -0.153    6.224  3.955  0.064 
 O1 #18     C9 #9       4.337   -0.051    0.019   -0.070    7.380  3.955  0.064 
 O1 #18     C10 #10     2.955    1.055    1.905   -0.850    8.082  3.955  0.064 
 O1 #18     S1 #15      4.141   -0.119    0.098   -0.216    0.425  4.075  0.120 
 O1 #18     S2 #16      3.174    1.096    2.308   -1.213    0.552  4.075  0.120 
 O2 #19     C2 #2       4.324   -0.051    0.020   -0.072   -8.192  3.955  0.064 
 O2 #19     C6 #6       2.955    1.055    1.905   -0.850    8.082  3.955  0.064 
 O2 #19     C7 #7       4.337   -0.051    0.019   -0.070    7.380  3.955  0.064 
 O2 #19     C10 #10     3.851   -0.063    0.090   -0.153    6.224  3.955  0.064 
 O2 #19     S1 #15      3.174    1.096    2.308   -1.213    0.552  4.075  0.120 
 O2 #19     S2 #16      4.141   -0.119    0.098   -0.216    0.425  4.075  0.120 
 H1 #20     C2 #2       3.741   -0.024    0.029   -0.054    2.181  3.793  0.025 
 H1 #20     C8 #8       3.408   -0.006    0.093   -0.099   -1.550  3.793  0.025 
 H1 #20     C9 #9       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H1 #20     C10 #10     3.420   -0.007    0.089   -0.097   -1.615  3.793  0.025 
 H1 #20     N1 #12      3.653   -0.029    0.022   -0.050   -4.278  3.563  0.030 
 H1 #20     S1 #15      3.364    0.055    0.300   -0.245   -0.160  3.929  0.044 
 H1 #20     S3 #17      2.914    0.324    0.786   -0.462   18.240  3.643  0.054 
 H1 #20     O2 #19      2.590    0.380    0.759   -0.378  -12.264  3.368  0.034 
 H2 #21     C5 #5       3.397   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H2 #21     C9 #9       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H2 #21     C10 #10     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H2 #21     C11 #11     2.728    0.379    0.716   -0.338    1.930  3.599  0.028 
 H2 #21     H1 #20      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H3 #22     C5 #5       3.397   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H3 #22     C6 #6       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H3 #22     C7 #7       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H3 #22     C11 #11     2.728    0.379    0.716   -0.338    1.930  3.599  0.028 
 H4 #23     C3 #3       3.741   -0.024    0.029   -0.054    2.181  3.793  0.025 
 H4 #23     C6 #6       3.420   -0.007    0.089   -0.097   -1.615  3.793  0.025 
 H4 #23     C7 #7       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H4 #23     C8 #8       3.408   -0.006    0.093   -0.099   -1.550  3.793  0.025 
 H4 #23     N1 #12      3.653   -0.029    0.022   -0.050   -4.278  3.563  0.030 
 H4 #23     S2 #16      3.364    0.055    0.300   -0.245   -0.160  3.929  0.044 
 H4 #23     S3 #17      2.914    0.324    0.786   -0.462   18.240  3.643  0.054 
 H4 #23     O1 #18      2.590    0.381    0.759   -0.378  -12.264  3.368  0.034 
 H4 #23     H3 #22      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 H5 #24     C6 #6       4.048   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H5 #24     C7 #7       2.677    0.795    1.262   -0.467    0.000  3.793  0.025 
 H5 #24     C9 #9       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H5 #24     H2 #21      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H6 #25     C7 #7       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H6 #25     C9 #9       2.677    0.796    1.263   -0.467    0.000  3.793  0.025 
 H6 #25     C10 #10     4.048   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H6 #25     H3 #22      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H7 #26     C7 #7       3.018    0.160    0.376   -0.216    0.000  3.793  0.025 
 H7 #26     C9 #9       3.018    0.160    0.376   -0.216    0.000  3.793  0.025 
 H7 #26     H2 #21      3.128   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H7 #26     H3 #22      3.128   -0.020    0.011   -0.031    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VALTEH
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S3 #1        72    S4 #2        72    C3 #3        41    O2 #4         6
 C4 #5         1    H4 #6         5    H5 #7         5    H6 #8         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S3 #1       S2CM   S4 #2       S2CM   C3 #3       CS2M   O2 #4       OC=S
 C4 #5       CR     H4 #6       HC     H5 #7       HC     H6 #8       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S3 #1     -0.750    S4 #2     -0.750    C3 #3      0.795    O2 #4     -0.575
 C4 #5      0.280    H4 #6      0.000    H5 #7      0.000    H6 #8      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S3 #1     -0.500    S4 #2     -0.500    C3 #3      0.000    O2 #4      0.000
 C4 #5      0.000    H4 #6      0.000    H5 #7      0.000    H6 #8      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -16.71883
 
 Bond Stretching          0.04269
 Angle Bending            1.02477
 Out-of-Plane Bending     0.11787
 Stretch-Bend             0.09395
 Bond Torsion
     Rotatable Bonds      7.19488
     Ring Bonds           0.00000
     Total Torsion        7.19488
 Nonbonded
     vdW Repulsion       11.08972
     vdW Attraction      -5.28455
     Net vdW              5.80518
 Electrostatic          -30.99817
 
     RMS gradient =  1.42E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S3 #1      C3 #3         72   41     0      1.681    1.678    0.003     0.003     4.519
 S4 #2      C3 #3         72   41     0      1.681    1.678    0.003     0.003     4.519
 C3 #3      O2 #4         41    6     0      1.349    1.342    0.007     0.021     6.754
 O2 #4      C4 #5          6    1     0      1.424    1.418    0.006     0.013     5.047
 C4 #5      H4 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #5      H5 #7          1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #5      H6 #8          1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.0427


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S3   C3 #3      S4    72   41   72    0     129.742    130.128     -0.386      0.003      0.912
 S3   C3 #3      O2    72   41    6    0     115.079    113.899      1.180      0.040      1.319
 S4   C3 #3      O2    72   41    6    0     115.079    113.899      1.180      0.040      1.319
 C3   O2 #4      C4    41    6    1    0     113.527    109.046      4.481      0.620      1.454
 O2   C4 #5      H4     6    1    5    0     107.855    108.577     -0.722      0.009      0.781
 O2   C4 #5      H5     6    1    5    0     111.460    108.577      2.883      0.139      0.781
 O2   C4 #5      H6     6    1    5    0     111.460    108.577      2.883      0.139      0.781
 H4   C4 #5      H5     5    1    5    0     107.943    108.836     -0.893      0.009      0.516
 H4   C4 #5      H6     5    1    5    0     107.944    108.836     -0.892      0.009      0.516
 H5   C4 #5      H6     5    1    5    0     110.026    108.836      1.190      0.016      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.0248


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S3   C3 #3      S4    72   41   72    0     129.742     -0.386      0.003     -0.002      0.500
 S4   C3 #3      S3    72   41   72    0     129.742     -0.386      0.003     -0.002      0.500
 S3   C3 #3      O2    72   41    6    0     115.079      1.180      0.003      0.005      0.500
 O2   C3 #3      S3     6   41   72    0     115.079      1.180      0.007      0.006      0.300
 S4   C3 #3      O2    72   41    6    0     115.079      1.180      0.003      0.005      0.500
 O2   C3 #3      S4     6   41   72    0     115.079      1.180      0.007      0.006      0.300
 C3   O2 #4      C4    41    6    1    0     113.527      4.481      0.007      0.022      0.300
 C4   O2 #4      C3     1    6   41    0     113.527      4.481      0.006      0.020      0.300
 O2   C4 #5      H4     6    1    5    0     107.855     -0.722      0.006     -0.005      0.436
 H4   C4 #5      O2     5    1    6    0     107.855     -0.722      0.001      0.000      0.013
 O2   C4 #5      H5     6    1    5    0     111.460      2.883      0.006      0.019      0.436
 H5   C4 #5      O2     5    1    6    0     111.460      2.883      0.002      0.000      0.013
 O2   C4 #5      H6     6    1    5    0     111.460      2.883      0.006      0.019      0.436
 H6   C4 #5      O2     5    1    6    0     111.460      2.883      0.002      0.000      0.013
 H4   C4 #5      H5     5    1    5    0     107.943     -0.893      0.001      0.000      0.115
 H5   C4 #5      H4     5    1    5    0     107.943     -0.893      0.002      0.000      0.115
 H4   C4 #5      H6     5    1    5    0     107.944     -0.892      0.001      0.000      0.115
 H6   C4 #5      H4     5    1    5    0     107.944     -0.892      0.002      0.000      0.115
 H5   C4 #5      H6     5    1    5    0     110.026      1.190      0.002      0.001      0.115
 H6   C4 #5      H5     5    1    5    0     110.026      1.190      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0940


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S3   C3   S4   O2 #4         72 41 72  6         3.498       0.048      0.180
 S3   C3   O2   S4 #2         72 41  6 72        -2.969       0.035      0.180
 S4   C3   O2   S3 #1         72 41  6 72         2.969       0.035      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1179


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S3   C3 #3      O2 #4      C4       72  41   6   1     0     -91.639     3.597   0.000   3.600   0.000
 S4   C3 #3      O2 #4      C4       72  41   6   1     0      91.639     3.597   0.000   3.600   0.000
 C3   O2 #4      C4 #5      H4       41   6   1   5     0     180.000     0.000   0.000   0.000   0.200
 C3   O2 #4      C4 #5      H5       41   6   1   5     0      61.680     0.000   0.000   0.000   0.200
 C3   O2 #4      C4 #5      H6       41   6   1   5     0     -61.680     0.000   0.000   0.000   0.200

   TOTAL TORSION STRAIN ENERGY =     7.1949


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -17.998     5.805    11.090    -5.285   -30.998     7.195

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      S3 #1       3.324    1.614    3.035   -1.421  -15.499  4.393  0.117 
 C4 #5      S4 #2       3.324    1.614    3.035   -1.421  -15.499  4.393  0.117 
 H4 #6      S3 #1       4.205   -0.037    0.035   -0.072    0.000  4.182  0.037 
 H4 #6      S4 #2       4.205   -0.037    0.035   -0.072    0.000  4.182  0.037 
 H4 #6      C3 #3       3.235   -0.001    0.116   -0.117    0.000  3.633  0.027 
 H5 #7      S3 #1       3.089    0.708    1.240   -0.531    0.000  4.182  0.037 
 H5 #7      S4 #2       3.873   -0.025    0.098   -0.123    0.000  4.182  0.037 
 H5 #7      C3 #3       2.637    0.643    1.079   -0.436    0.000  3.633  0.027 
 H6 #8      S3 #1       3.873   -0.025    0.098   -0.123    0.000  4.182  0.037 
 H6 #8      S4 #2       3.089    0.708    1.240   -0.531    0.000  4.182  0.037 
 H6 #8      C3 #3       2.637    0.643    1.079   -0.436    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VALWOU

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        73    O1 #3        32    O2 #4        32
 C1 #5         1    F1 #6        11    F2 #7        11    C2 #8         1
 F3 #9        11    F4 #10       11    N1 #11       34    C3 #12        1
 C4 #13        1    C5 #14        1    C6 #15        1    C7 #16        1
 C8 #17        1    C9 #18        1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5    H12 #30       5    H13 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       SO2M   O1 #3       O2S    O2 #4       O2S 
 C1 #5       CR     F1 #6       F      F2 #7       F      C2 #8       CR  
 F3 #9       F      F4 #10      F      N1 #11      NR+    C3 #12      CR  
 C4 #13      CR     C5 #14      CR     C6 #15      CR     C7 #16      CR  
 C8 #17      CR     C9 #18      CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC     H12 #30     HC     H13 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.460    S2 #2      0.112    O1 #3     -0.600    O2 #4     -0.600
 C1 #5      0.998    F1 #6     -0.340    F2 #7     -0.340    C2 #8      1.413
 F3 #9     -0.340    F4 #10    -0.340    N1 #11    -1.012    C3 #12     0.503
 C4 #13     0.000    C5 #14     0.503    C6 #15     0.000    C7 #16     0.503
 C8 #17     0.000    C9 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3     -0.500    O2 #4     -0.500
 C1 #5      0.000    F1 #6      0.000    F2 #7      0.000    C2 #8      0.000
 F3 #9      0.000    F4 #10     0.000    N1 #11     1.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 C8 #17     0.000    C9 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -156.37291
 
 Bond Stretching          3.91653
 Angle Bending           10.42734
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.30034
 Bond Torsion
     Rotatable Bonds      1.97082
     Ring Bonds          -2.19251
     Total Torsion       -0.22170
 Nonbonded
     vdW Repulsion       81.12146
     vdW Attraction     -46.24880
     Net vdW             34.87266
 Electrostatic         -205.06741
 
     RMS gradient =  7.31E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         15    1     0      1.780    1.805   -0.025     0.135     2.893
 S1 #1      C2 #8         15    1     0      1.765    1.805   -0.040     0.358     2.893
 S2 #2      O1 #3         73   32     0      1.514    1.510    0.004     0.011     8.427
 S2 #2      O2 #4         73   32     0      1.511    1.510    0.001     0.001     8.427
 S2 #2      C1 #5         73    1     0      1.864    1.839    0.025     0.110     2.608
 C1 #5      F1 #6          1   11     0      1.362    1.360    0.002     0.001     6.011
 C1 #5      F2 #7          1   11     0      1.356    1.360   -0.004     0.006     6.011
 C2 #8      F3 #9          1   11     0      1.344    1.360   -0.016     0.110     6.011
 C2 #8      F4 #10         1   11     0      1.370    1.360    0.010     0.046     6.011
 C2 #8      N1 #11         1   34     0      1.527    1.480    0.047     0.565     3.844
 N1 #11     C3 #12        34    1     0      1.517    1.480    0.037     0.350     3.844
 N1 #11     C5 #14        34    1     0      1.530    1.480    0.050     0.633     3.844
 N1 #11     C7 #16        34    1     0      1.526    1.480    0.046     0.534     3.844
 C3 #12     C4 #13         1    1     0      1.532    1.508    0.024     0.163     4.258
 C3 #12     H1 #19         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #12     H2 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #13     C9 #18         1    1     0      1.531    1.508    0.023     0.151     4.258
 C4 #13     H3 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #13     H4 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #14     C6 #15         1    1     0      1.536    1.508    0.028     0.228     4.258
 C5 #14     H5 #23         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C5 #14     H6 #24         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C6 #15     C9 #18         1    1     0      1.531    1.508    0.023     0.160     4.258
 C6 #15     H7 #25         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #15     H8 #26         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #16     C8 #17         1    1     0      1.531    1.508    0.023     0.161     4.258
 C7 #16     H9 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #16     H10 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #17     C9 #18         1    1     0      1.530    1.508    0.022     0.143     4.258
 C8 #17     H11 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #17     H12 #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #18     H13 #31        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.9165


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     1   15    1    0      98.505     97.335      1.170      0.049      1.654
 O1   S2 #2      O2    32   73   32    0     112.961    115.012     -2.051      0.156      1.665
 O1   S2 #2      C1    32   73    1    0     103.713    100.180      3.533      0.424      1.590
 O2   S2 #2      C1    32   73    1    0     103.700    100.180      3.520      0.421      1.590
 S1   C1 #5      S2    15    1   73    0     110.962    105.029      5.933      0.953      1.289
 S1   C1 #5      F1    15    1   11    0     109.059    109.517     -0.458      0.006      1.254
 S1   C1 #5      F2    15    1   11    0     112.132    109.517      2.615      0.185      1.254
 S2   C1 #5      F1    73    1   11    0     107.618    106.569      1.049      0.031      1.303
 S2   C1 #5      F2    73    1   11    0     110.942    106.569      4.373      0.530      1.303
 F1   C1 #5      F2    11    1   11    0     105.883    106.081     -0.198      0.001      1.638
 S1   C2 #8      F3    15    1   11    0     117.758    109.517      8.241      1.760      1.254
 S1   C2 #8      F4    15    1   11    0     105.905    109.517     -3.612      0.368      1.254
 S1   C2 #8      N1    15    1   34    0     114.537    107.318      7.219      1.326      1.222
 F3   C2 #8      F4    11    1   11    0     103.500    106.081     -2.581      0.243      1.638
 F3   C2 #8      N1    11    1   34    0     109.490    108.669      0.821      0.020      1.338
 F4   C2 #8      N1    11    1   34    0     104.003    108.669     -4.666      0.659      1.338
 C2   N1 #11     C3     1   34    1    0     111.049    112.251     -1.202      0.028      0.862
 C2   N1 #11     C5     1   34    1    0     111.302    112.251     -0.949      0.017      0.862
 C2   N1 #11     C7     1   34    1    0     106.199    112.251     -6.052      0.721      0.862
 C3   N1 #11     C5     1   34    1    0     110.119    112.251     -2.132      0.087      0.862
 C3   N1 #11     C7     1   34    1    0     110.173    112.251     -2.078      0.083      0.862
 C5   N1 #11     C7     1   34    1    0     107.879    112.251     -4.372      0.372      0.862
 N1   C3 #12     C4    34    1    1    0     109.487    106.493      2.994      0.227      1.179
 N1   C3 #12     H1    34    1    5    0     108.884    106.224      2.660      0.133      0.872
 N1   C3 #12     H2    34    1    5    0     108.899    106.224      2.675      0.134      0.872
 C4   C3 #12     H1     1    1    5    0     110.639    110.549      0.090      0.000      0.636
 C4   C3 #12     H2     1    1    5    0     109.670    110.549     -0.879      0.011      0.636
 H1   C3 #12     H2     5    1    5    0     109.230    108.836      0.394      0.002      0.516
 C3   C4 #13     C9     1    1    1    0     110.616    109.608      1.008      0.019      0.851
 C3   C4 #13     H3     1    1    5    0     109.718    110.549     -0.831      0.010      0.636
 C3   C4 #13     H4     1    1    5    0     109.540    110.549     -1.009      0.014      0.636
 C9   C4 #13     H3     1    1    5    0     110.243    110.549     -0.306      0.001      0.636
 C9   C4 #13     H4     1    1    5    0     110.418    110.549     -0.131      0.000      0.636
 H3   C4 #13     H4     5    1    5    0     106.209    108.836     -2.627      0.080      0.516
 N1   C5 #14     C6    34    1    1    0     108.819    106.493      2.326      0.138      1.179
 N1   C5 #14     H5    34    1    5    0     109.184    106.224      2.960      0.164      0.872
 N1   C5 #14     H6    34    1    5    0     108.078    106.224      1.854      0.065      0.872
 C6   C5 #14     H5     1    1    5    0     109.427    110.549     -1.122      0.018      0.636
 C6   C5 #14     H6     1    1    5    0     109.203    110.549     -1.346      0.025      0.636
 H5   C5 #14     H6     5    1    5    0     112.068    108.836      3.232      0.115      0.516
 C5   C6 #15     C9     1    1    1    0     110.860    109.608      1.252      0.029      0.851
 C5   C6 #15     H7     1    1    5    0     109.454    110.549     -1.095      0.017      0.636
 C5   C6 #15     H8     1    1    5    0     109.651    110.549     -0.898      0.011      0.636
 C9   C6 #15     H7     1    1    5    0     110.481    110.549     -0.068      0.000      0.636
 C9   C6 #15     H8     1    1    5    0     110.129    110.549     -0.420      0.002      0.636
 H7   C6 #15     H8     5    1    5    0     106.155    108.836     -2.681      0.083      0.516
 N1   C7 #16     C8    34    1    1    0     109.523    106.493      3.030      0.232      1.179
 N1   C7 #16     H9    34    1    5    0     109.050    106.224      2.826      0.150      0.872
 N1   C7 #16     H10   34    1    5    0     108.306    106.224      2.082      0.082      0.872
 C8   C7 #16     H9     1    1    5    0     110.318    110.549     -0.231      0.001      0.636
 C8   C7 #16     H10    1    1    5    0     110.555    110.549      0.006      0.000      0.636
 H9   C7 #16     H10    5    1    5    0     109.046    108.836      0.210      0.000      0.516
 C7   C8 #17     C9     1    1    1    0     110.572    109.608      0.964      0.017      0.851
 C7   C8 #17     H11    1    1    5    0     109.569    110.549     -0.980      0.013      0.636
 C7   C8 #17     H12    1    1    5    0     109.687    110.549     -0.862      0.010      0.636
 C9   C8 #17     H11    1    1    5    0     110.472    110.549     -0.077      0.000      0.636
 C9   C8 #17     H12    1    1    5    0     110.217    110.549     -0.332      0.002      0.636
 H11  C8 #17     H12    5    1    5    0     106.229    108.836     -2.607      0.078      0.516
 C4   C9 #18     C6     1    1    1    0     108.332    109.608     -1.276      0.031      0.851
 C4   C9 #18     C8     1    1    1    0     108.096    109.608     -1.512      0.043      0.851
 C4   C9 #18     H13    1    1    5    0     110.595    110.549      0.046      0.000      0.636
 C6   C9 #18     C8     1    1    1    0     108.375    109.608     -1.233      0.029      0.851
 C6   C9 #18     H13    1    1    5    0     110.680    110.549      0.131      0.000      0.636
 C8   C9 #18     H13    1    1    5    0     110.673    110.549      0.124      0.000      0.636

     TOTAL ANGLE STRAIN ENERGY =    10.4273


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C2     1   15    1    0      98.505      1.170     -0.025     -0.009      0.125
 C2   S1 #1      C1     1   15    1    0      98.505      1.170     -0.040     -0.015      0.125
 O1   S2 #2      O2    32   73   32    0     112.961     -2.051      0.004     -0.007      0.300
 O2   S2 #2      O1    32   73   32    0     112.961     -2.051      0.001     -0.002      0.300
 O1   S2 #2      C1    32   73    1    0     103.713      3.533      0.004      0.012      0.300
 C1   S2 #2      O1     1   73   32    0     103.713      3.533      0.025      0.066      0.300
 O2   S2 #2      C1    32   73    1    0     103.700      3.520      0.001      0.004      0.300
 C1   S2 #2      O2     1   73   32    0     103.700      3.520      0.025      0.066      0.300
 S1   C1 #5      S2    15    1   73    0     110.962      5.933     -0.025     -0.185      0.500
 S2   C1 #5      S1    73    1   15    0     110.962      5.933      0.025      0.185      0.500
 S1   C1 #5      F1    15    1   11    0     109.059     -0.458     -0.025      0.014      0.500
 F1   C1 #5      S1    11    1   15    0     109.059     -0.458      0.002     -0.001      0.300
 S1   C1 #5      F2    15    1   11    0     112.132      2.615     -0.025     -0.082      0.500
 F2   C1 #5      S1    11    1   15    0     112.132      2.615     -0.004     -0.007      0.300
 S2   C1 #5      F1    73    1   11    0     107.618      1.049      0.025      0.033      0.500
 F1   C1 #5      S2    11    1   73    0     107.618      1.049      0.002      0.001      0.300
 S2   C1 #5      F2    73    1   11    0     110.942      4.373      0.025      0.136      0.500
 F2   C1 #5      S2    11    1   73    0     110.942      4.373     -0.004     -0.012      0.300
 F1   C1 #5      F2    11    1   11    0     105.883     -0.198      0.002     -0.001      0.586
 F2   C1 #5      F1    11    1   11    0     105.883     -0.198     -0.004      0.001      0.586
 S1   C2 #8      F3    15    1   11    0     117.758      8.241     -0.040     -0.412      0.500
 F3   C2 #8      S1    11    1   15    0     117.758      8.241     -0.016     -0.098      0.300
 S1   C2 #8      F4    15    1   11    0     105.905     -3.612     -0.040      0.181      0.500
 F4   C2 #8      S1    11    1   15    0     105.905     -3.612      0.010     -0.028      0.300
 S1   C2 #8      N1    15    1   34    0     114.537      7.219     -0.040     -0.361      0.500
 N1   C2 #8      S1    34    1   15    0     114.537      7.219      0.047      0.258      0.300
 F3   C2 #8      F4    11    1   11    0     103.500     -2.581     -0.016      0.060      0.586
 F4   C2 #8      F3    11    1   11    0     103.500     -2.581      0.010     -0.039      0.586
 F3   C2 #8      N1    11    1   34    0     109.490      0.821     -0.016     -0.010      0.300
 N1   C2 #8      F3    34    1   11    0     109.490      0.821      0.047      0.029      0.300
 F4   C2 #8      N1    11    1   34    0     104.003     -4.666      0.010     -0.036      0.300
 N1   C2 #8      F4    34    1   11    0     104.003     -4.666      0.047     -0.167      0.300
 C2   N1 #11     C3     1   34    1    0     111.049     -1.202      0.047     -0.029      0.202
 C3   N1 #11     C2     1   34    1    0     111.049     -1.202      0.037     -0.022      0.202
 C2   N1 #11     C5     1   34    1    0     111.302     -0.949      0.047     -0.023      0.202
 C5   N1 #11     C2     1   34    1    0     111.302     -0.949      0.050     -0.024      0.202
 C2   N1 #11     C7     1   34    1    0     106.199     -6.052      0.047     -0.146      0.202
 C7   N1 #11     C2     1   34    1    0     106.199     -6.052      0.046     -0.141      0.202
 C3   N1 #11     C5     1   34    1    0     110.119     -2.132      0.037     -0.040      0.202
 C5   N1 #11     C3     1   34    1    0     110.119     -2.132      0.050     -0.054      0.202
 C3   N1 #11     C7     1   34    1    0     110.173     -2.078      0.037     -0.039      0.202
 C7   N1 #11     C3     1   34    1    0     110.173     -2.078      0.046     -0.048      0.202
 C5   N1 #11     C7     1   34    1    0     107.879     -4.372      0.050     -0.112      0.202
 C7   N1 #11     C5     1   34    1    0     107.879     -4.372      0.046     -0.102      0.202
 N1   C3 #12     C4    34    1    1    0     109.487      2.994      0.037      0.121      0.436
 C4   C3 #12     N1     1    1   34    0     109.487      2.994      0.024      0.042      0.236
 N1   C3 #12     H1    34    1    5    0     108.884      2.660      0.037      0.084      0.342
 H1   C3 #12     N1     5    1   34    0     108.884      2.660      0.003      0.000     -0.003
 N1   C3 #12     H2    34    1    5    0     108.899      2.675      0.037      0.085      0.342
 H2   C3 #12     N1     5    1   34    0     108.899      2.675      0.002      0.000     -0.003
 C4   C3 #12     H1     1    1    5    0     110.639      0.090      0.024      0.001      0.227
 H1   C3 #12     C4     5    1    1    0     110.639      0.090      0.003      0.000      0.070
 C4   C3 #12     H2     1    1    5    0     109.670     -0.879      0.024     -0.012      0.227
 H2   C3 #12     C4     5    1    1    0     109.670     -0.879      0.002      0.000      0.070
 H1   C3 #12     H2     5    1    5    0     109.230      0.394      0.003      0.000      0.115
 H2   C3 #12     H1     5    1    5    0     109.230      0.394      0.002      0.000      0.115
 C3   C4 #13     C9     1    1    1    0     110.616      1.008      0.024      0.012      0.206
 C9   C4 #13     C3     1    1    1    0     110.616      1.008      0.023      0.012      0.206
 C3   C4 #13     H3     1    1    5    0     109.718     -0.831      0.024     -0.011      0.227
 H3   C4 #13     C3     5    1    1    0     109.718     -0.831      0.004     -0.001      0.070
 C3   C4 #13     H4     1    1    5    0     109.540     -1.009      0.024     -0.014      0.227
 H4   C4 #13     C3     5    1    1    0     109.540     -1.009      0.004     -0.001      0.070
 C9   C4 #13     H3     1    1    5    0     110.243     -0.306      0.023     -0.004      0.227
 H3   C4 #13     C9     5    1    1    0     110.243     -0.306      0.004      0.000      0.070
 C9   C4 #13     H4     1    1    5    0     110.418     -0.131      0.023     -0.002      0.227
 H4   C4 #13     C9     5    1    1    0     110.418     -0.131      0.004      0.000      0.070
 H3   C4 #13     H4     5    1    5    0     106.209     -2.627      0.004     -0.003      0.115
 H4   C4 #13     H3     5    1    5    0     106.209     -2.627      0.004     -0.003      0.115
 N1   C5 #14     C6    34    1    1    0     108.819      2.326      0.050      0.128      0.436
 C6   C5 #14     N1     1    1   34    0     108.819      2.326      0.028      0.039      0.236
 N1   C5 #14     H5    34    1    5    0     109.184      2.960      0.050      0.128      0.342
 H5   C5 #14     N1     5    1   34    0     109.184      2.960     -0.003      0.000     -0.003
 N1   C5 #14     H6    34    1    5    0     108.078      1.854      0.050      0.080      0.342
 H6   C5 #14     N1     5    1   34    0     108.078      1.854     -0.003      0.000     -0.003
 C6   C5 #14     H5     1    1    5    0     109.427     -1.122      0.028     -0.018      0.227
 H5   C5 #14     C6     5    1    1    0     109.427     -1.122     -0.003      0.001      0.070
 C6   C5 #14     H6     1    1    5    0     109.203     -1.346      0.028     -0.022      0.227
 H6   C5 #14     C6     5    1    1    0     109.203     -1.346     -0.003      0.001      0.070
 H5   C5 #14     H6     5    1    5    0     112.068      3.232     -0.003     -0.003      0.115
 H6   C5 #14     H5     5    1    5    0     112.068      3.232     -0.003     -0.003      0.115
 C5   C6 #15     C9     1    1    1    0     110.860      1.252      0.028      0.018      0.206
 C9   C6 #15     C5     1    1    1    0     110.860      1.252      0.023      0.015      0.206
 C5   C6 #15     H7     1    1    5    0     109.454     -1.095      0.028     -0.018      0.227
 H7   C6 #15     C5     5    1    1    0     109.454     -1.095      0.004     -0.001      0.070
 C5   C6 #15     H8     1    1    5    0     109.651     -0.898      0.028     -0.014      0.227
 H8   C6 #15     C5     5    1    1    0     109.651     -0.898      0.004     -0.001      0.070
 C9   C6 #15     H7     1    1    5    0     110.481     -0.068      0.023     -0.001      0.227
 H7   C6 #15     C9     5    1    1    0     110.481     -0.068      0.004      0.000      0.070
 C9   C6 #15     H8     1    1    5    0     110.129     -0.420      0.023     -0.006      0.227
 H8   C6 #15     C9     5    1    1    0     110.129     -0.420      0.004      0.000      0.070
 H7   C6 #15     H8     5    1    5    0     106.155     -2.681      0.004     -0.003      0.115
 H8   C6 #15     H7     5    1    5    0     106.155     -2.681      0.004     -0.003      0.115
 N1   C7 #16     C8    34    1    1    0     109.523      3.030      0.046      0.153      0.436
 C8   C7 #16     N1     1    1   34    0     109.523      3.030      0.023      0.042      0.236
 N1   C7 #16     H9    34    1    5    0     109.050      2.826      0.046      0.112      0.342
 H9   C7 #16     N1     5    1   34    0     109.050      2.826      0.003      0.000     -0.003
 N1   C7 #16     H10   34    1    5    0     108.306      2.082      0.046      0.082      0.342
 H10  C7 #16     N1     5    1   34    0     108.306      2.082      0.003      0.000     -0.003
 C8   C7 #16     H9     1    1    5    0     110.318     -0.231      0.023     -0.003      0.227
 H9   C7 #16     C8     5    1    1    0     110.318     -0.231      0.003      0.000      0.070
 C8   C7 #16     H10    1    1    5    0     110.555      0.006      0.023      0.000      0.227
 H10  C7 #16     C8     5    1    1    0     110.555      0.006      0.003      0.000      0.070
 H9   C7 #16     H10    5    1    5    0     109.046      0.210      0.003      0.000      0.115
 H10  C7 #16     H9     5    1    5    0     109.046      0.210      0.003      0.000      0.115
 C7   C8 #17     C9     1    1    1    0     110.572      0.964      0.023      0.012      0.206
 C9   C8 #17     C7     1    1    1    0     110.572      0.964      0.022      0.011      0.206
 C7   C8 #17     H11    1    1    5    0     109.569     -0.980      0.023     -0.013      0.227
 H11  C8 #17     C7     5    1    1    0     109.569     -0.980      0.004     -0.001      0.070
 C7   C8 #17     H12    1    1    5    0     109.687     -0.862      0.023     -0.012      0.227
 H12  C8 #17     C7     5    1    1    0     109.687     -0.862      0.004     -0.001      0.070
 C9   C8 #17     H11    1    1    5    0     110.472     -0.077      0.022     -0.001      0.227
 H11  C8 #17     C9     5    1    1    0     110.472     -0.077      0.004      0.000      0.070
 C9   C8 #17     H12    1    1    5    0     110.217     -0.332      0.022     -0.004      0.227
 H12  C8 #17     C9     5    1    1    0     110.217     -0.332      0.004      0.000      0.070
 H11  C8 #17     H12    5    1    5    0     106.229     -2.607      0.004     -0.003      0.115
 H12  C8 #17     H11    5    1    5    0     106.229     -2.607      0.004     -0.003      0.115
 C4   C9 #18     C6     1    1    1    0     108.332     -1.276      0.023     -0.015      0.206
 C6   C9 #18     C4     1    1    1    0     108.332     -1.276      0.023     -0.015      0.206
 C4   C9 #18     C8     1    1    1    0     108.096     -1.512      0.023     -0.018      0.206
 C8   C9 #18     C4     1    1    1    0     108.096     -1.512      0.022     -0.017      0.206
 C4   C9 #18     H13    1    1    5    0     110.595      0.046      0.023      0.001      0.227
 H13  C9 #18     C4     5    1    1    0     110.595      0.046      0.002      0.000      0.070
 C6   C9 #18     C8     1    1    1    0     108.375     -1.233      0.023     -0.015      0.206
 C8   C9 #18     C6     1    1    1    0     108.375     -1.233      0.022     -0.014      0.206
 C6   C9 #18     H13    1    1    5    0     110.680      0.131      0.023      0.002      0.227
 H13  C9 #18     C6     5    1    1    0     110.680      0.131      0.002      0.000      0.070
 C8   C9 #18     H13    1    1    5    0     110.673      0.124      0.022      0.002      0.227
 H13  C9 #18     C8     5    1    1    0     110.673      0.124      0.002      0.000      0.070

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3003


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   S2   O2   C1 #5         32 73 32  1       -64.591       0.000      0.000
 O1   S2   C1   O2 #4         32 73  1 32        58.882       0.000      0.000
 O2   S2   C1   O1 #3         32 73  1 32       -58.876       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      S2 #2      O1       15   1  73  32     0     -40.822     0.116   0.000   0.000   0.500
 S1   C1 #5      S2 #2      O2       15   1  73  32     0      77.394     0.097   0.000   0.000   0.500
 S1   C2 #8      N1 #11     C3       15   1  34   1     0      57.565     0.001   0.000   0.000   0.250
 S1   C2 #8      N1 #11     C5       15   1  34   1     0     -65.504     0.005   0.000   0.000   0.250
 S1   C2 #8      N1 #11     C7       15   1  34   1     0     177.340     0.001   0.000   0.000   0.250
 S2   C1 #5      S1 #1      C2       73   1  15   1     0     -78.457     0.086   0.000   0.000   0.400
 O1   S2 #2      C1 #5      F1       32  73   1  11     0      78.423     0.108   0.000   0.000   0.500
 O1   S2 #2      C1 #5      F2       32  73   1  11     0    -166.173     0.063   0.000   0.000   0.500
 O2   S2 #2      C1 #5      F1       32  73   1  11     0    -163.361     0.089   0.000   0.000   0.500
 O2   S2 #2      C1 #5      F2       32  73   1  11     0     -47.957     0.048   0.000   0.000   0.500
 C1   S1 #1      C2 #8      F3        1  15   1  11     0      -0.868     0.400   0.000   0.000   0.400
 C1   S1 #1      C2 #8      F4        1  15   1  11     0    -115.974     0.396   0.000   0.000   0.400
 C1   S1 #1      C2 #8      N1        1  15   1  34     0     130.031     0.373   0.000   0.000   0.400
 F1   C1 #5      S1 #1      C2       11   1  15   1     0     163.166     0.073   0.000   0.000   0.400
 F2   C1 #5      S1 #1      C2       11   1  15   1     0      46.224     0.050   0.000   0.000   0.400
 C2   N1 #11     C3 #12     C4        1  34   1   1     0     173.209     0.008   0.000   0.000   0.250
 C2   N1 #11     C3 #12     H1        1  34   1   5     0      52.129     0.010   0.000   0.000   0.247
 C2   N1 #11     C3 #12     H2        1  34   1   5     0     -66.887     0.008   0.000   0.000   0.247
 C2   N1 #11     C5 #14     C6        1  34   1   1     0     179.163     0.000   0.000   0.000   0.250
 C2   N1 #11     C5 #14     H5        1  34   1   5     0      59.782     0.000   0.000   0.000   0.247
 C2   N1 #11     C5 #14     H6        1  34   1   5     0     -62.361     0.001   0.000   0.000   0.247
 C2   N1 #11     C7 #16     C8        1  34   1   1     0     178.205     0.001   0.000   0.000   0.250
 C2   N1 #11     C7 #16     H9        1  34   1   5     0      57.395     0.001   0.000   0.000   0.247
 C2   N1 #11     C7 #16     H10       1  34   1   5     0     -61.152     0.000   0.000   0.000   0.247
 F3   C2 #8      N1 #11     C3       11   1  34   1     0    -167.632     0.025   0.000   0.000   0.250
 F3   C2 #8      N1 #11     C5       11   1  34   1     0      69.298     0.015   0.000   0.000   0.250
 F3   C2 #8      N1 #11     C7       11   1  34   1     0     -47.857     0.024   0.000   0.000   0.250
 F4   C2 #8      N1 #11     C3       11   1  34   1     0     -57.543     0.001   0.000   0.000   0.250
 F4   C2 #8      N1 #11     C5       11   1  34   1     0     179.388     0.000   0.000   0.000   0.250
 F4   C2 #8      N1 #11     C7       11   1  34   1     0      62.232     0.001   0.000   0.000   0.250
 N1   C3 #12     C4 #13     C9       34   1   1   1     0       5.770    -0.063  -0.647   0.550   0.590
 N1   C3 #12     C4 #13     H3       34   1   1   5     0    -116.069     0.041   0.692  -0.530   0.278
 N1   C3 #12     C4 #13     H4       34   1   1   5     0     127.710     0.069   0.692  -0.530   0.278
 N1   C5 #14     C6 #15     C9       34   1   1   1     0       6.787    -0.065  -0.647   0.550   0.590
 N1   C5 #14     C6 #15     H7       34   1   1   5     0     128.908     0.071   0.692  -0.530   0.278
 N1   C5 #14     C6 #15     H8       34   1   1   5     0    -115.023     0.038   0.692  -0.530   0.278
 N1   C7 #16     C8 #17     C9       34   1   1   1     0       3.627    -0.059  -0.647   0.550   0.590
 N1   C7 #16     C8 #17     H11      34   1   1   5     0     125.625     0.066   0.692  -0.530   0.278
 N1   C7 #16     C8 #17     H12      34   1   1   5     0    -118.130     0.048   0.692  -0.530   0.278
 C3   N1 #11     C5 #14     C6        1  34   1   1     0      55.562     0.003   0.000   0.000   0.250
 C3   N1 #11     C5 #14     H5        1  34   1   5     0     -63.819     0.002   0.000   0.000   0.247
 C3   N1 #11     C5 #14     H6        1  34   1   5     0     174.038     0.006   0.000   0.000   0.247
 C3   N1 #11     C7 #16     C8        1  34   1   1     0     -61.451     0.000   0.000   0.000   0.250
 C3   N1 #11     C7 #16     H9        1  34   1   5     0     177.739     0.001   0.000   0.000   0.247
 C3   N1 #11     C7 #16     H10       1  34   1   5     0      59.192     0.000   0.000   0.000   0.247
 C3   C4 #13     C9 #18     C6        1   1   1   1     0      55.030     0.544   0.103   0.681   0.332
 C3   C4 #13     C9 #18     C8        1   1   1   1     0     -62.205     0.610   0.103   0.681   0.332
 C3   C4 #13     C9 #18     H13       1   1   1   5     0     176.493     0.000   0.639  -0.630   0.264
 C4   C3 #12     N1 #11     C5        1   1  34   1     0     -63.044     0.002   0.000   0.000   0.250
 C4   C3 #12     N1 #11     C7        1   1  34   1     0      55.832     0.003   0.000   0.000   0.250
 C4   C9 #18     C6 #15     C5        1   1   1   1     0     -62.417     0.612   0.103   0.681   0.332
 C4   C9 #18     C6 #15     H7        1   1   1   5     0     176.064     0.001   0.639  -0.630   0.264
 C4   C9 #18     C6 #15     H8        1   1   1   5     0      59.113     0.020   0.639  -0.630   0.264
 C4   C9 #18     C8 #17     C7        1   1   1   1     0      56.441     0.556   0.103   0.681   0.332
 C4   C9 #18     C8 #17     H11       1   1   1   5     0     -65.026    -0.059   0.639  -0.630   0.264
 C4   C9 #18     C8 #17     H12       1   1   1   5     0     177.885     0.000   0.639  -0.630   0.264
 C5   N1 #11     C3 #12     H1        1  34   1   5     0     175.877     0.003   0.000   0.000   0.247
 C5   N1 #11     C3 #12     H2        1  34   1   5     0      56.861     0.002   0.000   0.000   0.247
 C5   N1 #11     C7 #16     C8        1  34   1   1     0      58.785     0.000   0.000   0.000   0.250
 C5   N1 #11     C7 #16     H9        1  34   1   5     0     -62.025     0.001   0.000   0.000   0.247
 C5   N1 #11     C7 #16     H10       1  34   1   5     0     179.429     0.000   0.000   0.000   0.247
 C5   C6 #15     C9 #18     C8        1   1   1   1     0      54.638     0.541   0.103   0.681   0.332
 C5   C6 #15     C9 #18     H13       1   1   1   5     0     176.173     0.001   0.639  -0.630   0.264
 C6   C5 #14     N1 #11     C7        1   1  34   1     0     -64.708     0.004   0.000   0.000   0.250
 C6   C9 #18     C4 #13     H3        1   1   1   5     0     176.559     0.000   0.639  -0.630   0.264
 C6   C9 #18     C4 #13     H4        1   1   1   5     0     -66.392    -0.074   0.639  -0.630   0.264
 C6   C9 #18     C8 #17     C7        1   1   1   1     0     -60.766     0.595   0.103   0.681   0.332
 C6   C9 #18     C8 #17     H11       1   1   1   5     0     177.768     0.000   0.639  -0.630   0.264
 C6   C9 #18     C8 #17     H12       1   1   1   5     0      60.678    -0.003   0.639  -0.630   0.264
 C7   N1 #11     C3 #12     H1        1  34   1   5     0     -65.247     0.005   0.000   0.000   0.247
 C7   N1 #11     C3 #12     H2        1  34   1   5     0     175.736     0.003   0.000   0.000   0.247
 C7   N1 #11     C5 #14     H5        1  34   1   5     0     175.911     0.003   0.000   0.000   0.247
 C7   N1 #11     C5 #14     H6        1  34   1   5     0      53.768     0.007   0.000   0.000   0.247
 C7   C8 #17     C9 #18     H13       1   1   1   5     0     177.695     0.000   0.639  -0.630   0.264
 C8   C9 #18     C4 #13     H3        1   1   1   5     0      59.325     0.017   0.639  -0.630   0.264
 C8   C9 #18     C4 #13     H4        1   1   1   5     0     176.373     0.000   0.639  -0.630   0.264
 C8   C9 #18     C6 #15     H7        1   1   1   5     0     -66.881    -0.079   0.639  -0.630   0.264
 C8   C9 #18     C6 #15     H8        1   1   1   5     0     176.169     0.001   0.639  -0.630   0.264
 C9   C4 #13     C3 #12     H1        1   1   1   5     0     125.781    -0.024   0.639  -0.630   0.264
 C9   C4 #13     C3 #12     H2        1   1   1   5     0    -113.661    -0.080   0.639  -0.630   0.264
 C9   C6 #15     C5 #14     H5        1   1   1   5     0     126.017    -0.023   0.639  -0.630   0.264
 C9   C6 #15     C5 #14     H6        1   1   1   5     0    -110.979    -0.095   0.639  -0.630   0.264
 C9   C8 #17     C7 #16     H9        1   1   1   5     0     123.664    -0.032   0.639  -0.630   0.264
 C9   C8 #17     C7 #16     H10       1   1   1   5     0    -115.640    -0.070   0.639  -0.630   0.264
 H1   C3 #12     C4 #13     H3        5   1   1   5     0       3.942     0.588   0.284  -1.386   0.314
 H1   C3 #12     C4 #13     H4        5   1   1   5     0    -112.279    -0.797   0.284  -1.386   0.314
 H2   C3 #12     C4 #13     H3        5   1   1   5     0     124.500    -0.570   0.284  -1.386   0.314
 H2   C3 #12     C4 #13     H4        5   1   1   5     0       8.279     0.553   0.284  -1.386   0.314
 H3   C4 #13     C9 #18     H13       5   1   1   5     0     -61.978    -0.871   0.284  -1.386   0.314
 H4   C4 #13     C9 #18     H13       5   1   1   5     0      55.070    -0.703   0.284  -1.386   0.314
 H5   C5 #14     C6 #15     H7        5   1   1   5     0    -111.863    -0.805   0.284  -1.386   0.314
 H5   C5 #14     C6 #15     H8        5   1   1   5     0       4.206     0.586   0.284  -1.386   0.314
 H6   C5 #14     C6 #15     H7        5   1   1   5     0      11.142     0.518   0.284  -1.386   0.314
 H6   C5 #14     C6 #15     H8        5   1   1   5     0     127.210    -0.520   0.284  -1.386   0.314
 H7   C6 #15     C9 #18     H13       5   1   1   5     0      54.654    -0.692   0.284  -1.386   0.314
 H8   C6 #15     C9 #18     H13       5   1   1   5     0     -62.297    -0.877   0.284  -1.386   0.314
 H9   C7 #16     C8 #17     H11       5   1   1   5     0    -114.337    -0.760   0.284  -1.386   0.314
 H9   C7 #16     C8 #17     H12       5   1   1   5     0       1.908     0.596   0.284  -1.386   0.314
 H10  C7 #16     C8 #17     H11       5   1   1   5     0       6.359     0.572   0.284  -1.386   0.314
 H10  C7 #16     C8 #17     H12       5   1   1   5     0     122.604    -0.606   0.284  -1.386   0.314
 H11  C8 #17     C9 #18     H13       5   1   1   5     0      56.228    -0.734   0.284  -1.386   0.314
 H12  C8 #17     C9 #18     H13       5   1   1   5     0     -60.861    -0.846   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.2217


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -168.224    34.873    81.121   -46.249  -205.067     1.971

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S1 #1       3.067    1.788    3.301   -1.514   22.056  4.075  0.120 
 O2 #4      S1 #1       3.468    0.180    0.866   -0.686   19.540  4.075  0.120 
 F1 #6      O1 #3       3.166   -0.053    0.147   -0.199   15.797  3.374  0.066 
 F1 #6      O2 #4       3.799   -0.046    0.014   -0.060   13.201  3.374  0.066 
 F2 #7      O1 #3       3.836   -0.044    0.012   -0.057   13.073  3.374  0.066 
 F2 #7      O2 #4       2.932    0.044    0.372   -0.329   17.039  3.374  0.066 
 C2 #8      S2 #2       3.492    0.319    1.144   -0.825   11.158  4.180  0.128 
 C2 #8      O1 #3       3.858   -0.068    0.056   -0.124  -72.042  3.795  0.069 
 C2 #8      O2 #4       3.146    0.205    0.672   -0.467  -88.086  3.795  0.069 
 C2 #8      F1 #6       3.897   -0.043    0.019   -0.062  -30.316  3.604  0.052 
 C2 #8      F2 #7       2.847    0.379    0.856   -0.477  -41.303  3.604  0.052 
 F3 #9      S2 #2       3.227    0.296    0.874   -0.578   -3.869  3.933  0.080 
 F3 #9      O2 #4       2.474    1.365    2.345   -0.980   26.841  3.374  0.066 
 F3 #9      C1 #5       2.715    0.757    1.404   -0.646  -30.551  3.604  0.052 
 F3 #9      F2 #7       2.396    0.468    1.146   -0.678   15.693  2.992  0.080 
 F4 #10     C1 #5       3.556   -0.052    0.061   -0.113  -23.426  3.604  0.052 
 F4 #10     F2 #7       3.396   -0.054    0.015   -0.070   11.140  2.992  0.080 
 N1 #11     S2 #2       4.193   -0.129    0.119   -0.248   -8.895  4.162  0.130 
 N1 #11     O1 #3       4.163   -0.055    0.020   -0.075   47.856  3.767  0.072 
 N1 #11     O2 #4       3.625   -0.068    0.117   -0.185   54.865  3.767  0.072 
 N1 #11     C1 #5       3.907   -0.070    0.071   -0.141  -63.544  3.914  0.070 
 C3 #12     S1 #1       3.164    1.762    3.317   -1.555  -17.927  4.180  0.128 
 C3 #12     F3 #9       3.670   -0.051    0.041   -0.092  -11.450  3.604  0.052 
 C3 #12     F4 #10      2.744    0.656    1.261   -0.604  -15.244  3.604  0.052 
 C4 #13     S1 #1       4.617   -0.098    0.035   -0.133    0.000  4.180  0.128 
 C4 #13     C2 #8       3.853   -0.067    0.090   -0.156    0.000  3.938  0.068 
 C5 #14     S1 #1       3.263    1.136    2.414   -1.278  -17.396  4.180  0.128 
 C5 #14     S2 #2       3.632    0.085    0.725   -0.639    5.094  4.180  0.128 
 C5 #14     O1 #3       3.320    0.031    0.361   -0.330  -29.741  3.795  0.069 
 C5 #14     O2 #4       3.032    0.419    1.011   -0.592  -32.514  3.795  0.069 
 C5 #14     C1 #5       4.033   -0.066    0.050   -0.116   40.815  3.938  0.068 
 C5 #14     F3 #9       2.962    0.185    0.555   -0.370  -14.143  3.604  0.052 
 C5 #14     F4 #10      3.664   -0.051    0.042   -0.093  -11.469  3.604  0.052 
 C5 #14     C4 #13      2.965    1.001    1.853   -0.851    0.000  3.938  0.068 
 C6 #15     S1 #1       4.635   -0.097    0.033   -0.130    0.000  4.180  0.128 
 C6 #15     S2 #2       5.026   -0.065    0.011   -0.076    0.000  4.180  0.128 
 C6 #15     O2 #4       4.371   -0.044    0.011   -0.055    0.000  3.795  0.069 
 C6 #15     C2 #8       3.865   -0.067    0.086   -0.153    0.000  3.938  0.068 
 C6 #15     C3 #12      2.879    1.455    2.482   -1.027    0.000  3.938  0.068 
 C7 #16     S1 #1       4.079   -0.126    0.175   -0.300  -13.955  4.180  0.128 
 C7 #16     O2 #4       4.237   -0.051    0.016   -0.067  -23.378  3.795  0.069 
 C7 #16     F3 #9       2.651    1.029    1.782   -0.753  -15.768  3.604  0.052 
 C7 #16     F4 #10      2.705    0.795    1.456   -0.662  -15.458  3.604  0.052 
 C7 #16     C4 #13      2.887    1.406    2.416   -1.009    0.000  3.938  0.068 
 C7 #16     C6 #15      2.939    1.123    2.023   -0.900    0.000  3.938  0.068 
 C8 #17     C2 #8       3.813   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C8 #17     C3 #12      2.950    1.070    1.950   -0.879    0.000  3.938  0.068 
 C8 #17     C5 #14      2.883    1.431    2.449   -1.018    0.000  3.938  0.068 
 C9 #18     C2 #8       4.106   -0.064    0.040   -0.103    0.000  3.938  0.068 
 C9 #18     N1 #11      2.581    4.528    6.572   -2.044    0.000  3.914  0.070 
 H1 #19     S1 #1       3.382    0.045    0.282   -0.236    0.000  3.929  0.044 
 H1 #19     C2 #8       2.674    0.494    0.878   -0.384    0.000  3.599  0.028 
 H1 #19     F4 #10      2.332    0.343    0.736   -0.393    0.000  2.981  0.040 
 H1 #19     C5 #14      3.444   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H1 #19     C7 #16      2.763    0.318    0.630   -0.312    0.000  3.599  0.028 
 H1 #19     C8 #17      3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H1 #19     C9 #18      3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H2 #20     S1 #1       2.783    1.383    2.210   -0.826    0.000  3.929  0.044 
 H2 #20     C2 #8       2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H2 #20     F4 #10      3.213   -0.034    0.015   -0.049    0.000  2.981  0.040 
 H2 #20     C5 #14      2.694    0.447    0.813   -0.366    0.000  3.599  0.028 
 H2 #20     C6 #15      3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H2 #20     C7 #16      3.440   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H2 #20     C9 #18      3.202    0.000    0.120   -0.120    0.000  3.599  0.028 
 H3 #21     N1 #11      3.195   -0.005    0.116   -0.121    0.000  3.563  0.030 
 H3 #21     C6 #15      3.447   -0.026    0.049   -0.074    0.000  3.599  0.028 
 H3 #21     C7 #16      3.226   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H3 #21     C8 #17      2.709    0.417    0.770   -0.353    0.000  3.599  0.028 
 H3 #21     H1 #19      2.289    0.231    0.464   -0.233    0.000  2.970  0.022 
 H3 #21     H2 #20      2.914   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H4 #22     N1 #11      3.271   -0.017    0.087   -0.104    0.000  3.563  0.030 
 H4 #22     C5 #14      3.433   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H4 #22     C6 #15      2.776    0.296    0.598   -0.302    0.000  3.599  0.028 
 H4 #22     C8 #17      3.444   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H4 #22     H1 #19      2.854   -0.020    0.036   -0.056    0.000  2.970  0.022 
 H4 #22     H2 #20      2.272    0.257    0.502   -0.245    0.000  2.970  0.022 
 H5 #23     S1 #1       2.836    1.117    1.850   -0.733    0.000  3.929  0.044 
 H5 #23     S2 #2       3.159    0.243    0.610   -0.367    0.000  3.929  0.044 
 H5 #23     O1 #3       2.481    0.676    1.174   -0.498    0.000  3.368  0.034 
 H5 #23     O2 #4       3.029   -0.008    0.129   -0.138    0.000  3.368  0.034 
 H5 #23     C1 #5       3.612   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H5 #23     C2 #8       2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H5 #23     C3 #12      2.757    0.327    0.643   -0.315    0.000  3.599  0.028 
 H5 #23     C4 #13      3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H5 #23     C7 #16      3.421   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H5 #23     C8 #17      3.895   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H5 #23     C9 #18      3.287   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H5 #23     H2 #20      2.500    0.044    0.177   -0.132    0.000  2.970  0.022 
 H6 #24     S1 #1       3.664   -0.033    0.107   -0.140    0.000  3.929  0.044 
 H6 #24     S2 #2       3.277    0.115    0.405   -0.290    0.000  3.929  0.044 
 H6 #24     O1 #3       3.312   -0.034    0.043   -0.077    0.000  3.368  0.034 
 H6 #24     O2 #4       2.298    1.592    2.403   -0.811    0.000  3.368  0.034 
 H6 #24     C2 #8       2.757    0.327    0.642   -0.315    0.000  3.599  0.028 
 H6 #24     F3 #9       2.664   -0.004    0.162   -0.166    0.000  2.981  0.040 
 H6 #24     C3 #12      3.428   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H6 #24     C4 #13      3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H6 #24     C7 #16      2.620    0.635    1.072   -0.437    0.000  3.599  0.028 
 H6 #24     C8 #17      3.144    0.014    0.149   -0.135    0.000  3.599  0.028 
 H6 #24     C9 #18      3.180    0.004    0.130   -0.126    0.000  3.599  0.028 
 H7 #25     N1 #11      3.284   -0.018    0.083   -0.101    0.000  3.563  0.030 
 H7 #25     C4 #13      3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H7 #25     C7 #16      3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H7 #25     C8 #17      2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H7 #25     H5 #23      2.836   -0.020    0.039   -0.058    0.000  2.970  0.022 
 H7 #25     H6 #24      2.269    0.262    0.509   -0.247    0.000  2.970  0.022 
 H8 #26     N1 #11      3.191   -0.005    0.117   -0.122    0.000  3.563  0.030 
 H8 #26     C3 #12      3.206   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H8 #26     C4 #13      2.711    0.413    0.764   -0.352    0.000  3.599  0.028 
 H8 #26     C8 #17      3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H8 #26     H4 #22      2.551    0.024    0.140   -0.116    0.000  2.970  0.022 
 H8 #26     H5 #23      2.269    0.262    0.509   -0.247    0.000  2.970  0.022 
 H8 #26     H6 #24      2.922   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H9 #27     S1 #1       4.324   -0.035    0.013   -0.047    0.000  3.929  0.044 
 H9 #27     O2 #4       3.678   -0.028    0.011   -0.039    0.000  3.368  0.034 
 H9 #27     C2 #8       2.631    0.604    1.030   -0.426    0.000  3.599  0.028 
 H9 #27     F3 #9       2.260    0.538    1.018   -0.480    0.000  2.981  0.040 
 H9 #27     F4 #10      3.070   -0.039    0.027   -0.066    0.000  2.981  0.040 
 H9 #27     C3 #12      3.441   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H9 #27     C5 #14      2.705    0.425    0.781   -0.357    0.000  3.599  0.028 
 H9 #27     C6 #15      3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H9 #27     C9 #18      3.278   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H9 #27     H6 #24      2.390    0.116    0.293   -0.177    0.000  2.970  0.022 
 H10 #28    S1 #1       4.304   -0.035    0.014   -0.049    0.000  3.929  0.044 
 H10 #28    C2 #8       2.652    0.547    0.951   -0.405    0.000  3.599  0.028 
 H10 #28    F3 #9       2.944   -0.040    0.047   -0.087    0.000  2.981  0.040 
 H10 #28    F4 #10      2.326    0.357    0.757   -0.400    0.000  2.981  0.040 
 H10 #28    C3 #12      2.706    0.424    0.780   -0.356    0.000  3.599  0.028 
 H10 #28    C4 #13      3.218   -0.003    0.113   -0.116    0.000  3.599  0.028 
 H10 #28    C5 #14      3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H10 #28    C9 #18      3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H10 #28    H1 #19      2.517    0.037    0.164   -0.127    0.000  2.970  0.022 
 H11 #29    N1 #11      3.266   -0.016    0.088   -0.105    0.000  3.563  0.030 
 H11 #29    C3 #12      3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H11 #29    C4 #13      2.760    0.322    0.636   -0.313    0.000  3.599  0.028 
 H11 #29    C6 #15      3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H11 #29    H3 #21      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H11 #29    H9 #27      2.863   -0.020    0.034   -0.055    0.000  2.970  0.022 
 H11 #29    H10 #28     2.287    0.234    0.469   -0.235    0.000  2.970  0.022 
 H12 #30    N1 #11      3.217   -0.009    0.106   -0.116    0.000  3.563  0.030 
 H12 #30    C4 #13      3.443   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H12 #30    C5 #14      3.229   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H12 #30    C6 #15      2.725    0.384    0.724   -0.340    0.000  3.599  0.028 
 H12 #30    H7 #25      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H12 #30    H9 #27      2.282    0.241    0.480   -0.238    0.000  2.970  0.022 
 H12 #30    H10 #28     2.913   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H13 #31    N1 #11      3.676   -0.029    0.020   -0.048    0.000  3.563  0.030 
 H13 #31    C3 #12      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H13 #31    C5 #14      3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H13 #31    C7 #16      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H13 #31    H3 #21      2.527    0.032    0.156   -0.123    0.000  2.970  0.022 
 H13 #31    H4 #22      2.487    0.051    0.188   -0.137    0.000  2.970  0.022 
 H13 #31    H7 #25      2.487    0.051    0.187   -0.137    0.000  2.970  0.022 
 H13 #31    H8 #26      2.530    0.032    0.154   -0.123    0.000  2.970  0.022 
 H13 #31    H11 #29     2.495    0.047    0.180   -0.134    0.000  2.970  0.022 
 H13 #31    H12 #30     2.520    0.035    0.161   -0.125    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VAPZOB10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          18
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    N2 #2        66    C1 #3        63    N3 #4        39
 N4 #5         9    C2 #6         3    C3 #7         2    C4 #8         2
 C5 #9        63    N5 #10       40    C6 #11        1    C7 #12        1
 C8 #13        1    C9 #14        1    C10 #15       1    O1 #16        6
 O2 #17        6    O3 #18        6    O4 #19        6    H1 #20        5
 H2 #21        5    H3 #22       28    H4 #23       28    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 H10 #29       5    H11 #30      21    H12 #31      21    H13 #32      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    N2 #2       N5B    C1 #3       C5A    N3 #4       NPYL
 N4 #5       N=C    C2 #6       C=N    C3 #7       C=C    C4 #8       C=C 
 C5 #9       C5A    N5 #10      NC=C   C6 #11      CR     C7 #12      CR  
 C8 #13      CR     C9 #14      CR     C10 #15     CR     O1 #16      OR  
 O2 #17      OR     O3 #18      OR     O4 #19      OR     H1 #20      HC  
 H2 #21      HC     H3 #22      HNCC   H4 #23      HNCC   H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HOR    H12 #31     HOR    H13 #32     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.338    N2 #2     -0.338    C1 #3      0.007    N3 #4      0.505
 N4 #5     -0.652    C2 #6      0.376    C3 #7     -0.136    C4 #8      0.145
 C5 #9      0.142    N5 #10    -0.900    C6 #11     0.460    C7 #12     0.280
 C8 #13     0.280    C9 #14     0.280    C10 #15    0.280    O1 #16    -0.680
 O2 #17    -0.680    O3 #18    -0.560    O4 #19    -0.680    H1 #20     0.060
 H2 #21     0.150    H3 #22     0.400    H4 #23     0.400    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.400    H12 #31    0.400    H13 #32    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    N3 #4      0.000
 N4 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    N5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    O1 #16     0.000
 O2 #17     0.000    O3 #18     0.000    O4 #19     0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H13 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    105.60153
 
 Bond Stretching          2.56572
 Angle Bending            7.58385
 Out-of-Plane Bending    -0.92799
 Stretch-Bend            -0.03272
 Bond Torsion
     Rotatable Bonds      5.42073
     Ring Bonds          11.05189
     Total Torsion       16.47262
 Nonbonded
     vdW Repulsion       53.04882
     vdW Attraction     -32.33690
     Net vdW             20.71192
 Electrostatic           59.22813
 
     RMS gradient =  1.78E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         66   66     0      1.376    1.368    0.008     0.016     3.874
 N1 #1      C5 #9         66   63     0      1.318    1.313    0.005     0.015     8.326
 N2 #2      C1 #3         66   63     0      1.322    1.313    0.009     0.043     8.326
 C1 #3      N3 #4         63   39     0      1.374    1.364    0.010     0.042     6.301
 C1 #3      C6 #11        63    1     0      1.484    1.471    0.013     0.049     4.481
 N3 #4      N4 #5         39    9     1      1.366    1.337    0.029     0.273     4.685
 N3 #4      C5 #9         39   63     0      1.380    1.364    0.016     0.114     6.301
 N4 #5      C2 #6          9    3     0      1.295    1.290    0.005     0.016    10.077
 C2 #6      C3 #7          3    2     1      1.482    1.468    0.014     0.061     4.565
 C2 #6      H1 #20         3    5     0      1.103    1.101    0.002     0.002     4.650
 C3 #7      C4 #8          2    2     0      1.343    1.333    0.010     0.071     9.505
 C3 #7      H2 #21         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C4 #8      C5 #9          2   63     1      1.426    1.400    0.026     0.273     6.030
 C4 #8      N5 #10         2   40     0      1.384    1.370    0.014     0.088     6.110
 N5 #10     H3 #22        40   28     0      1.015    1.018   -0.003     0.004     6.576
 N5 #10     H4 #23        40   28     0      1.022    1.018    0.004     0.008     6.576
 C6 #11     C7 #12         1    1     0      1.532    1.508    0.024     0.174     4.258
 C6 #11     O3 #18         1    6     0      1.452    1.418    0.034     0.381     5.047
 C6 #11     H5 #24         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #12     C8 #13         1    1     0      1.522    1.508    0.014     0.055     4.258
 C7 #12     O1 #16         1    6     0      1.427    1.418    0.009     0.028     5.047
 C7 #12     H6 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #13     C9 #14         1    1     0      1.521    1.508    0.013     0.049     4.258
 C8 #13     O2 #17         1    6     0      1.442    1.418    0.024     0.202     5.047
 C8 #13     H7 #26         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     C10 #15        1    1     0      1.532    1.508    0.024     0.163     4.258
 C9 #14     O3 #18         1    6     0      1.449    1.418    0.031     0.334     5.047
 C9 #14     H8 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #15    O4 #19         1    6     0      1.426    1.418    0.008     0.021     5.047
 C10 #15    H9 #28         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #15    H10 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 O1 #16     H11 #30        6   21     0      0.980    0.972    0.008     0.039     7.794
 O2 #17     H12 #31        6   21     0      0.977    0.972    0.005     0.013     7.794
 O4 #19     H13 #32        6   21     0      0.978    0.972    0.006     0.021     7.794

      TOTAL BOND STRAIN ENERGY =     2.5657


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    66   66   63    0     107.777    106.735      1.042      0.033      1.406
 N1   N2 #2      C1    66   66   63    0     108.061    106.735      1.326      0.054      1.406
 N2   C1 #3      N3    66   63   39    0     109.403    110.865     -1.462      0.048      1.012
 N2   C1 #3      C6    66   63    1    0     127.575    127.610     -0.035      0.000      0.865
 N3   C1 #3      C6    39   63    1    0     123.006    121.832      1.174      0.028      0.935
 C1   N3 #4      N4    63   39    9    1     127.361    127.725     -0.364      0.003      0.981
 C1   N3 #4      C5    63   39   63    0     105.201    109.599     -4.398      0.503      1.152
 N4   N3 #4      C5     9   39   63    1     127.434    127.725     -0.291      0.002      0.981
 N3   N4 #5      C2    39    9    3    1     112.294    108.538      3.756      0.421      1.396
 N4   C2 #6      C3     9    3    2    1     126.374    122.253      4.121      0.300      0.831
 N4   C2 #6      H1     9    3    5    0     118.698    119.491     -0.793      0.009      0.623
 C3   C2 #6      H1     2    3    5    1     114.928    115.350     -0.422      0.004      0.901
 C2   C3 #7      C4     3    2    2    1     118.453    111.297      7.156      0.581      0.545
 C2   C3 #7      H2     3    2    5    1     118.122    117.291      0.831      0.007      0.487
 C4   C3 #7      H2     2    2    5    0     123.407    121.004      2.403      0.067      0.535
 C3   C4 #8      C5     2    2   63    1     117.068    118.277     -1.209      0.031      0.948
 C3   C4 #8      N5     2    2   40    0     122.429    126.830     -4.401      0.338      0.773
 C5   C4 #8      N5    63    2   40    1     120.503    124.268     -3.765      0.294      0.922
 N1   C5 #9      N3    66   63   39    0     109.551    110.865     -1.314      0.039      1.012
 N1   C5 #9      C4    66   63    2    1     132.072    132.383     -0.311      0.002      0.828
 N3   C5 #9      C4    39   63    2    1     118.369    117.864      0.505      0.006      1.027
 C4   N5 #10     H3     2   40   28    0     114.567    111.053      3.514      0.202      0.767
 C4   N5 #10     H4     2   40   28    0     111.611    111.053      0.558      0.005      0.767
 H3   N5 #10     H4    28   40   28    0     112.628    109.160      3.468      0.144      0.560
 C1   C6 #11     C7    63    1    1    0     112.164    110.058      2.106      0.096      1.006
 C1   C6 #11     O3    63    1    6    0     107.301    106.535      0.766      0.017      1.351
 C1   C6 #11     H5    63    1    5    0     111.458    110.467      0.991      0.013      0.621
 C7   C6 #11     O3     1    1    6    0     107.335    108.133     -0.798      0.014      0.992
 C7   C6 #11     H5     1    1    5    0     111.365    110.549      0.816      0.009      0.636
 O3   C6 #11     H5     6    1    5    0     106.898    108.577     -1.679      0.049      0.781
 C6   C7 #12     C8     1    1    1    0     102.162    109.608     -7.446      1.088      0.851
 C6   C7 #12     O1     1    1    6    0     112.962    108.133      4.829      0.490      0.992
 C6   C7 #12     H6     1    1    5    0     111.826    110.549      1.277      0.023      0.636
 C8   C7 #12     O1     1    1    6    0     111.343    108.133      3.210      0.219      0.992
 C8   C7 #12     H6     1    1    5    0     110.514    110.549     -0.035      0.000      0.636
 O1   C7 #12     H6     6    1    5    0     108.003    108.577     -0.574      0.006      0.781
 C7   C8 #13     C9     1    1    1    0     102.574    109.608     -7.034      0.968      0.851
 C7   C8 #13     O2     1    1    6    0     108.009    108.133     -0.124      0.000      0.992
 C7   C8 #13     H7     1    1    5    0     113.277    110.549      2.728      0.102      0.636
 C9   C8 #13     O2     1    1    6    0     111.192    108.133      3.059      0.199      0.992
 C9   C8 #13     H7     1    1    5    0     114.424    110.549      3.875      0.204      0.636
 O2   C8 #13     H7     6    1    5    0     107.240    108.577     -1.337      0.031      0.781
 C8   C9 #14     C10    1    1    1    0     113.411    109.608      3.803      0.263      0.851
 C8   C9 #14     O3     1    1    6    0     104.951    108.133     -3.182      0.225      0.992
 C8   C9 #14     H8     1    1    5    0     112.289    110.549      1.740      0.042      0.636
 C10  C9 #14     O3     1    1    6    0     109.583    108.133      1.450      0.045      0.992
 C10  C9 #14     H8     1    1    5    0     109.761    110.549     -0.788      0.009      0.636
 O3   C9 #14     H8     6    1    5    0     106.489    108.577     -2.088      0.076      0.781
 C9   C10 #15    O4     1    1    6    0     109.476    108.133      1.343      0.039      0.992
 C9   C10 #15    H9     1    1    5    0     112.683    110.549      2.134      0.063      0.636
 C9   C10 #15    H10    1    1    5    0     110.603    110.549      0.054      0.000      0.636
 O4   C10 #15    H9     6    1    5    0     107.503    108.577     -1.074      0.020      0.781
 O4   C10 #15    H10    6    1    5    0     108.042    108.577     -0.535      0.005      0.781
 H9   C10 #15    H10    5    1    5    0     108.381    108.836     -0.455      0.002      0.516
 C7   O1 #16     H11    1    6   21    0     105.877    106.503     -0.626      0.007      0.793
 C8   O2 #17     H12    1    6   21    0     108.104    106.503      1.601      0.044      0.793
 C6   O3 #18     C9     1    6    1    0     108.680    106.926      1.754      0.080      1.197
 C10  O4 #19     H13    1    6   21    0     105.528    106.503     -0.975      0.017      0.793

     TOTAL ANGLE STRAIN ENERGY =     7.5839


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C5    66   66   63    0     107.777      1.042      0.008      0.002      0.077
 C5   N1 #1      N2    63   66   66    0     107.777      1.042      0.005      0.003      0.234
 N1   N2 #2      C1    66   66   63    0     108.061      1.326      0.008      0.002      0.077
 C1   N2 #2      N1    63   66   66    0     108.061      1.326      0.009      0.007      0.234
 N2   C1 #3      N3    66   63   39    0     109.403     -1.462      0.009     -0.016      0.525
 N3   C1 #3      N2    39   63   66    0     109.403     -1.462      0.010     -0.016      0.436
 N2   C1 #3      C6    66   63    1    0     127.575     -0.035      0.009      0.000      0.300
 C6   C1 #3      N2     1   63   66    0     127.575     -0.035      0.013      0.000      0.300
 N3   C1 #3      C6    39   63    1    0     123.006      1.174      0.010      0.009      0.300
 C6   C1 #3      N3     1   63   39    0     123.006      1.174      0.013      0.011      0.300
 C1   N3 #4      N4    63   39    9    1     127.361     -0.364      0.010     -0.003      0.300
 N4   N3 #4      C1     9   39   63    1     127.361     -0.364      0.029     -0.008      0.300
 C1   N3 #4      C5    63   39   63    0     105.201     -4.398      0.010     -0.050      0.469
 C5   N3 #4      C1    63   39   63    0     105.201     -4.398      0.016     -0.084      0.469
 N4   N3 #4      C5     9   39   63    1     127.434     -0.291      0.029     -0.006      0.300
 C5   N3 #4      N4    63   39    9    1     127.434     -0.291      0.016     -0.004      0.300
 N3   N4 #5      C2    39    9    3    2     112.294      3.756      0.029      0.083      0.300
 C2   N4 #5      N3     3    9   39    2     112.294      3.756      0.005      0.014      0.300
 N4   C2 #6      C3     9    3    2    1     126.374      4.121      0.005      0.030      0.610
 C3   C2 #6      N4     2    3    9    1     126.374      4.121      0.014      0.033      0.227
 N4   C2 #6      H1     9    3    5    0     118.698     -0.793      0.005     -0.006      0.669
 H1   C2 #6      N4     5    3    9    0     118.698     -0.793      0.002      0.000      0.037
 C3   C2 #6      H1     2    3    5    1     114.928     -0.422      0.014     -0.006      0.407
 H1   C2 #6      C3     5    3    2    1     114.928     -0.422      0.002      0.000      0.159
 C2   C3 #7      C4     3    2    2    2     118.453      7.156      0.014      0.028      0.112
 C4   C3 #7      C2     2    2    3    2     118.453      7.156      0.010      0.029      0.155
 C2   C3 #7      H2     3    2    5    1     118.122      0.831      0.014      0.008      0.264
 H2   C3 #7      C2     5    2    3    1     118.122      0.831     -0.002     -0.001      0.156
 C4   C3 #7      H2     2    2    5    0     123.407      2.403      0.010      0.013      0.207
 H2   C3 #7      C4     5    2    2    0     123.407      2.403     -0.002     -0.002      0.157
 C3   C4 #8      C5     2    2   63    2     117.068     -1.209      0.010     -0.009      0.300
 C5   C4 #8      C3    63    2    2    2     117.068     -1.209      0.026     -0.023      0.300
 C3   C4 #8      N5     2    2   40    0     122.429     -4.401      0.010     -0.033      0.289
 N5   C4 #8      C3    40    2    2    0     122.429     -4.401      0.014     -0.062      0.390
 C5   C4 #8      N5    63    2   40    2     120.503     -3.765      0.026     -0.073      0.300
 N5   C4 #8      C5    40    2   63    2     120.503     -3.765      0.014     -0.041      0.300
 N1   C5 #9      N3    66   63   39    0     109.551     -1.314      0.005     -0.009      0.525
 N3   C5 #9      N1    39   63   66    0     109.551     -1.314      0.016     -0.023      0.436
 N1   C5 #9      C4    66   63    2    1     132.072     -0.311      0.005     -0.001      0.300
 C4   C5 #9      N1     2   63   66    1     132.072     -0.311      0.026     -0.006      0.300
 N3   C5 #9      C4    39   63    2    1     118.369      0.505      0.016      0.006      0.300
 C4   C5 #9      N3     2   63   39    1     118.369      0.505      0.026      0.010      0.300
 C4   N5 #10     H3     2   40   28    0     114.567      3.514      0.014      0.043      0.342
 H3   N5 #10     C4    28   40    2    0     114.567      3.514     -0.003     -0.004      0.156
 C4   N5 #10     H4     2   40   28    0     111.611      0.558      0.014      0.007      0.342
 H4   N5 #10     C4    28   40    2    0     111.611      0.558      0.004      0.001      0.156
 H3   N5 #10     H4    28   40   28    0     112.628      3.468     -0.003     -0.002      0.094
 H4   N5 #10     H3    28   40   28    0     112.628      3.468      0.004      0.003      0.094
 C1   C6 #11     C7    63    1    1    0     112.164      2.106      0.013      0.020      0.300
 C7   C6 #11     C1     1    1   63    0     112.164      2.106      0.024      0.039      0.300
 C1   C6 #11     O3    63    1    6    0     107.301      0.766      0.013      0.007      0.300
 O3   C6 #11     C1     6    1   63    0     107.301      0.766      0.034      0.019      0.300
 C1   C6 #11     H5    63    1    5    0     111.458      0.991      0.013      0.009      0.300
 H5   C6 #11     C1     5    1   63    0     111.458      0.991      0.003      0.001      0.100
 C7   C6 #11     O3     1    1    6    0     107.335     -0.798      0.024     -0.008      0.173
 O3   C6 #11     C7     6    1    1    0     107.335     -0.798      0.034     -0.028      0.417
 C7   C6 #11     H5     1    1    5    0     111.365      0.816      0.024      0.011      0.227
 H5   C6 #11     C7     5    1    1    0     111.365      0.816      0.003      0.000      0.070
 O3   C6 #11     H5     6    1    5    0     106.898     -1.679      0.034     -0.062      0.436
 H5   C6 #11     O3     5    1    6    0     106.898     -1.679      0.003      0.000      0.013
 C6   C7 #12     C8     1    1    1    0     102.162     -7.446      0.024     -0.094      0.206
 C8   C7 #12     C6     1    1    1    0     102.162     -7.446      0.014     -0.052      0.206
 C6   C7 #12     O1     1    1    6    0     112.962      4.829      0.024      0.051      0.173
 O1   C7 #12     C6     6    1    1    0     112.962      4.829      0.009      0.045      0.417
 C6   C7 #12     H6     1    1    5    0     111.826      1.277      0.024      0.018      0.227
 H6   C7 #12     C6     5    1    1    0     111.826      1.277      0.003      0.001      0.070
 C8   C7 #12     O1     1    1    6    0     111.343      3.210      0.014      0.019      0.173
 O1   C7 #12     C8     6    1    1    0     111.343      3.210      0.009      0.030      0.417
 C8   C7 #12     H6     1    1    5    0     110.514     -0.035      0.014      0.000      0.227
 H6   C7 #12     C8     5    1    1    0     110.514     -0.035      0.003      0.000      0.070
 O1   C7 #12     H6     6    1    5    0     108.003     -0.574      0.009     -0.006      0.436
 H6   C7 #12     O1     5    1    6    0     108.003     -0.574      0.003      0.000      0.013
 C7   C8 #13     C9     1    1    1    0     102.574     -7.034      0.014     -0.049      0.206
 C9   C8 #13     C7     1    1    1    0     102.574     -7.034      0.013     -0.047      0.206
 C7   C8 #13     O2     1    1    6    0     108.009     -0.124      0.014     -0.001      0.173
 O2   C8 #13     C7     6    1    1    0     108.009     -0.124      0.024     -0.003      0.417
 C7   C8 #13     H7     1    1    5    0     113.277      2.728      0.014      0.021      0.227
 H7   C8 #13     C7     5    1    1    0     113.277      2.728      0.000      0.000      0.070
 C9   C8 #13     O2     1    1    6    0     111.192      3.059      0.013      0.017      0.173
 O2   C8 #13     C9     6    1    1    0     111.192      3.059      0.024      0.077      0.417
 C9   C8 #13     H7     1    1    5    0     114.424      3.875      0.013      0.028      0.227
 H7   C8 #13     C9     5    1    1    0     114.424      3.875      0.000      0.000      0.070
 O2   C8 #13     H7     6    1    5    0     107.240     -1.337      0.024     -0.035      0.436
 H7   C8 #13     O2     5    1    6    0     107.240     -1.337      0.000      0.000      0.013
 C8   C9 #14     C10    1    1    1    0     113.411      3.803      0.013      0.025      0.206
 C10  C9 #14     C8     1    1    1    0     113.411      3.803      0.024      0.047      0.206
 C8   C9 #14     O3     1    1    6    0     104.951     -3.182      0.013     -0.018      0.173
 O3   C9 #14     C8     6    1    1    0     104.951     -3.182      0.031     -0.104      0.417
 C8   C9 #14     H8     1    1    5    0     112.289      1.740      0.013      0.013      0.227
 H8   C9 #14     C8     5    1    1    0     112.289      1.740      0.002      0.001      0.070
 C10  C9 #14     O3     1    1    6    0     109.583      1.450      0.024      0.015      0.173
 O3   C9 #14     C10    6    1    1    0     109.583      1.450      0.031      0.048      0.417
 C10  C9 #14     H8     1    1    5    0     109.761     -0.788      0.024     -0.011      0.227
 H8   C9 #14     C10    5    1    1    0     109.761     -0.788      0.002      0.000      0.070
 O3   C9 #14     H8     6    1    5    0     106.489     -2.088      0.031     -0.072      0.436
 H8   C9 #14     O3     5    1    6    0     106.489     -2.088      0.002      0.000      0.013
 C9   C10 #15    O4     1    1    6    0     109.476      1.343      0.024      0.014      0.173
 O4   C10 #15    C9     6    1    1    0     109.476      1.343      0.008      0.011      0.417
 C9   C10 #15    H9     1    1    5    0     112.683      2.134      0.024      0.029      0.227
 H9   C10 #15    C9     5    1    1    0     112.683      2.134      0.000      0.000      0.070
 C9   C10 #15    H10    1    1    5    0     110.603      0.054      0.024      0.001      0.227
 H10  C10 #15    C9     5    1    1    0     110.603      0.054      0.001      0.000      0.070
 O4   C10 #15    H9     6    1    5    0     107.503     -1.074      0.008     -0.009      0.436
 H9   C10 #15    O4     5    1    6    0     107.503     -1.074      0.000      0.000      0.013
 O4   C10 #15    H10    6    1    5    0     108.042     -0.535      0.008     -0.004      0.436
 H10  C10 #15    O4     5    1    6    0     108.042     -0.535      0.001      0.000      0.013
 H9   C10 #15    H10    5    1    5    0     108.381     -0.455      0.000      0.000      0.115
 H10  C10 #15    H9     5    1    5    0     108.381     -0.455      0.001      0.000      0.115
 C7   O1 #16     H11    1    6   21    0     105.877     -0.626      0.009     -0.004      0.256
 H11  O1 #16     C7    21    6    1    0     105.877     -0.626      0.008     -0.002      0.143
 C8   O2 #17     H12    1    6   21    0     108.104      1.601      0.024      0.025      0.256
 H12  O2 #17     C8    21    6    1    0     108.104      1.601      0.005      0.003      0.143
 C6   O3 #18     C9     1    6    1    0     108.680      1.754      0.034      0.046      0.309
 C9   O3 #18     C6     1    6    1    0     108.680      1.754      0.031      0.043      0.309
 C10  O4 #19     H13    1    6   21    0     105.528     -0.975      0.008     -0.005      0.256
 H13  O4 #19     C10   21    6    1    0     105.528     -0.975      0.006     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0327


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   N3   C6 #11        66 63 39  1        -1.126       0.001      0.050
 N2   C1   C6   N3 #4         66 63  1 39         1.341       0.002      0.050
 N3   C1   C6   N2 #2         39 63  1 66        -1.267       0.002      0.050
 C1   N3   N4   C5 #9         63 39  9 63        -0.596       0.000      0.020
 C1   N3   C5   N4 #5         63 39 63  9         0.491       0.000      0.020
 N4   N3   C5   C1 #3          9 39 63 63        -0.597       0.000      0.020
 N4   C2   C3   H1 #20         9  3  2  5         0.076       0.000      0.081
 N4   C2   H1   C3 #7          9  3  5  2        -0.070       0.000      0.081
 C3   C2   H1   N4 #5          2  3  5  9         0.068       0.000      0.081
 C2   C3   C4   H2 #21         3  2  2  5        -1.289       0.000      0.012
 C2   C3   H2   C4 #8          3  2  5  2         1.285       0.000      0.012
 C4   C3   H2   C2 #6          2  2  5  3        -1.358       0.000      0.012
 C3   C4   C5   N5 #10         2  2 63 40         0.159       0.000      0.020
 C3   C4   N5   C5 #9          2  2 40 63        -0.167       0.000      0.020
 C5   C4   N5   C3 #7         63  2 40  2         0.164       0.000      0.020
 N1   C5   N3   C4 #8         66 63 39  2        -0.803       0.001      0.050
 N1   C5   C4   N3 #4         66 63  2 39         1.019       0.001      0.050
 N3   C5   C4   N1 #1         39 63  2 66        -0.860       0.001      0.050
 C4   N5   H3   H4 #23         2 40 28 28       -45.835      -0.322     -0.007
 C4   N5   H4   H3 #22         2 40 28 28        44.566      -0.305     -0.007
 H3   N5   H4   C4 #8         28 40 28  2       -44.977      -0.310     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9280


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      N3       66  66  63  39     0      -0.257     0.000   0.000   7.000   0.000
 N1   N2 #2      C1 #3      C6       66  66  63   1     0     178.321     0.006   0.000   7.000   0.000
 N1   C5 #9      N3 #4      C1       66  63  39  63     0      -0.828     0.001   0.000   4.000   0.000
 N1   C5 #9      N3 #4      N4       66  63  39   9     0     178.553     0.003   0.000   4.000   0.000
 N1   C5 #9      C4 #8      C3       66  63   2   2     1    -177.973     0.002   0.000   1.800   0.000
 N1   C5 #9      C4 #8      N5       66  63   2  40     1       1.843     0.002   0.000   1.800   0.000
 N2   N1 #1      C5 #9      N3       66  66  63  39     0       0.689     0.001   0.000   7.000   0.000
 N2   N1 #1      C5 #9      C4       66  66  63   2     0     179.608     0.000   0.000   7.000   0.000
 N2   C1 #3      N3 #4      N4       66  63  39   9     0    -178.727     0.002   0.000   4.000   0.000
 N2   C1 #3      N3 #4      C5       66  63  39  63     0       0.655     0.001   0.000   4.000   0.000
 N2   C1 #3      C6 #11     C7       66  63   1   1     0     -72.288     0.000   0.000   0.000   0.000
 N2   C1 #3      C6 #11     O3       66  63   1   6     0      45.349     0.000   0.000   0.000   0.000
 N2   C1 #3      C6 #11     H5       66  63   1   5     0     162.065     0.000   0.000   0.000   0.000
 C1   N2 #2      N1 #1      C5       63  66  66  63     0      -0.269     0.000   0.000   7.000   0.000
 C1   N3 #4      N4 #5      C2       63  39   9   3     1     179.498     0.000   0.000   6.000   0.000
 C1   N3 #4      C5 #9      C4       63  39  63   2     0    -179.916     0.000   0.000   4.000   0.000
 C1   C6 #11     C7 #12     C8       63   1   1   1     0     140.236     0.223   0.000   0.000   0.300
 C1   C6 #11     C7 #12     O1       63   1   1   6     0    -100.051     0.225   0.000   0.000   0.300
 C1   C6 #11     C7 #12     H6       63   1   1   5     0      22.040     0.211   0.000   0.000   0.300
 C1   C6 #11     O3 #18     C9       63   1   6   1     0    -120.785     0.200   0.000   0.000   0.200
 N3   C1 #3      C6 #11     C7       39  63   1   1     0     106.114     0.000   0.000   0.000   0.000
 N3   C1 #3      C6 #11     O3       39  63   1   6     0    -136.250     0.000   0.000   0.000   0.000
 N3   C1 #3      C6 #11     H5       39  63   1   5     0     -19.534     0.000   0.000   0.000   0.000
 N3   N4 #5      C2 #6      C3       39   9   3   2     0      -0.329     0.001   0.000  16.000   0.000
 N3   N4 #5      C2 #6      H1       39   9   3   5     0     179.759     0.000   0.000  16.000   0.000
 N3   C5 #9      C4 #8      C3       39  63   2   2     1       0.869     0.000   0.000   1.800   0.000
 N3   C5 #9      C4 #8      N5       39  63   2  40     1    -179.315     0.000   0.000   1.800   0.000
 N4   N3 #4      C1 #3      C6        9  39  63   1     0       2.616     0.008   0.000   4.000   0.000
 N4   N3 #4      C5 #9      C4        9  39  63   2     0      -0.534     0.000   0.000   4.000   0.000
 N4   C2 #6      C3 #7      C4        9   3   2   2     1       0.732     0.777   0.296   1.514   0.481
 N4   C2 #6      C3 #7      H2        9   3   2   5     1     179.270     0.000  -0.290   1.519  -0.470
 C2   N4 #5      N3 #4      C5        3   9  39  63     1       0.249     0.000   0.000   6.000   0.000
 C2   C3 #7      C4 #8      C5        3   2   2  63     0      -0.938     0.003   0.000  12.000   0.000
 C2   C3 #7      C4 #8      N5        3   2   2  40     0     179.250     0.002   0.000  12.000   0.000
 C3   C4 #8      N5 #10     H3        2   2  40  28     0      32.140     0.828   0.000   3.756  -0.530
 C3   C4 #8      N5 #10     H4        2   2  40  28     0     161.644     0.259   0.000   3.756  -0.530
 C4   C3 #7      C2 #6      H1        2   2   3   5     1    -179.352     0.000  -0.295   2.024  -0.590
 C5   N3 #4      C1 #3      C6       63  39  63   1     0    -178.002     0.005   0.000   4.000   0.000
 C5   C4 #8      C3 #7      H2       63   2   2   5     0    -179.394     0.001   0.000  12.000   0.000
 C5   C4 #8      N5 #10     H3       63   2  40  28     2    -147.666     1.030   0.000   3.600   0.000
 C5   C4 #8      N5 #10     H4       63   2  40  28     2     -18.162     0.350   0.000   3.600   0.000
 N5   C4 #8      C3 #7      H2       40   2   2   5     0       0.794     0.002   0.000  12.000   0.000
 C6   C7 #12     C8 #13     C9        1   1   1   1     5     -35.392     0.353   0.144  -0.547   1.126
 C6   C7 #12     C8 #13     O2        1   1   1   6     0      82.122     1.476  -0.688   1.757   0.477
 C6   C7 #12     C8 #13     H7        1   1   1   5     0    -159.250     0.012   0.639  -0.630   0.264
 C6   C7 #12     O1 #16     H11       1   1   6  21     0     -92.227     0.402   0.000   0.270   0.237
 C6   O3 #18     C9 #14     C8        1   6   1   1     5     -22.843    -0.370   0.000   0.243  -0.596
 C6   O3 #18     C9 #14     C10       1   6   1   1     0      99.263     1.003  -0.681   0.755   0.755
 C6   O3 #18     C9 #14     H8        1   6   1   5     0    -142.081     0.581   0.571   0.319   0.570
 C7   C6 #11     O3 #18     C9        1   1   6   1     5      -0.043    -0.596   0.000   0.243  -0.596
 C7   C8 #13     C9 #14     C10       1   1   1   1     0     -83.020     0.835   0.103   0.681   0.332
 C7   C8 #13     C9 #14     O3        1   1   1   6     5      36.561     0.018   0.000   0.000   0.054
 C7   C8 #13     C9 #14     H8        1   1   1   5     0     151.835     0.017   0.639  -0.630   0.264
 C7   C8 #13     O2 #17     H12       1   1   6  21     0     -89.365     0.385   0.000   0.270   0.237
 C8   C7 #12     C6 #11     O3        1   1   1   6     5      22.619     0.037   0.000   0.000   0.054
 C8   C7 #12     C6 #11     H5        1   1   1   5     0     -94.066    -0.170   0.639  -0.630   0.264
 C8   C7 #12     O1 #16     H11       1   1   6  21     0      22.054     0.204   0.000   0.270   0.237
 C8   C9 #14     C10 #15    O4        1   1   1   6     0     177.673     0.004  -0.688   1.757   0.477
 C8   C9 #14     C10 #15    H9        1   1   1   5     0      58.098     0.035   0.639  -0.630   0.264
 C8   C9 #14     C10 #15    H10       1   1   1   5     0     -63.386    -0.039   0.639  -0.630   0.264
 C9   C8 #13     C7 #12     O1        1   1   1   6     0    -156.233     0.418  -0.688   1.757   0.477
 C9   C8 #13     C7 #12     H6        1   1   1   5     0      83.734    -0.179   0.639  -0.630   0.264
 C9   C8 #13     O2 #17     H12       1   1   6  21     0      22.447     0.204   0.000   0.270   0.237
 C9   C10 #15    O4 #19     H13       1   1   6  21     0     -60.448     0.204   0.000   0.270   0.237
 C9   O3 #18     C6 #11     H5        1   6   1   5     0     119.540     0.956   0.571   0.319   0.570
 C10  C9 #14     C8 #13     O2        1   1   1   6     0     161.752     0.256  -0.688   1.757   0.477
 C10  C9 #14     C8 #13     H7        1   1   1   5     0      40.071     0.368   0.639  -0.630   0.264
 O1   C7 #12     C6 #11     O3        6   1   1   6     0     142.333     1.232   0.408   1.397   0.961
 O1   C7 #12     C6 #11     H5        6   1   1   5     0      25.648    -0.250  -0.654   1.072   0.279
 O1   C7 #12     C8 #13     O2        6   1   1   6     0     -38.719     1.178   0.408   1.397   0.961
 O1   C7 #12     C8 #13     H7        6   1   1   5     0      79.908     0.724  -0.654   1.072   0.279
 O2   C8 #13     C7 #12     H6        6   1   1   5     0    -158.752     0.196  -0.654   1.072   0.279
 O2   C8 #13     C9 #14     O3        6   1   1   6     0     -78.667     1.799   0.408   1.397   0.961
 O2   C8 #13     C9 #14     H8        6   1   1   5     0      36.607    -0.116  -0.654   1.072   0.279
 O3   C6 #11     C7 #12     H6        6   1   1   5     0     -95.576     0.946  -0.654   1.072   0.279
 O3   C9 #14     C8 #13     H7        6   1   1   5     0     159.652     0.181  -0.654   1.072   0.279
 O3   C9 #14     C10 #15    O4        6   1   1   6     0      60.774     1.368   0.408   1.397   0.961
 O3   C9 #14     C10 #15    H9        6   1   1   5     0     -58.802     0.288  -0.654   1.072   0.279
 O3   C9 #14     C10 #15    H10       6   1   1   5     0     179.715     0.000  -0.654   1.072   0.279
 O4   C10 #15    C9 #14     H8        6   1   1   5     0     -55.836     0.227  -0.654   1.072   0.279
 H1   C2 #6      C3 #7      H2        5   3   2   5     1      -0.814     0.015  -0.208   1.622   0.223
 H5   C6 #11     C7 #12     H6        5   1   1   5     0     147.739    -0.197   0.284  -1.386   0.314
 H6   C7 #12     C8 #13     H7        5   1   1   5     0     -40.124    -0.247   0.284  -1.386   0.314
 H6   C7 #12     O1 #16     H11       5   1   6  21     0     143.561     0.191   0.596  -0.276   0.346
 H7   C8 #13     C9 #14     H8        5   1   1   5     0     -85.073    -1.105   0.284  -1.386   0.314
 H7   C8 #13     O2 #17     H12       5   1   6  21     0     148.225     0.157   0.596  -0.276   0.346
 H8   C9 #14     C10 #15    H9        5   1   1   5     0    -175.411    -0.004   0.284  -1.386   0.314
 H8   C9 #14     C10 #15    H10       5   1   1   5     0      63.106    -0.894   0.284  -1.386   0.314
 H9   C10 #15    O4 #19     H13       5   1   6  21     0      62.264     0.222   0.596  -0.276   0.346
 H10  C10 #15    O4 #19     H13       5   1   6  21     0     179.038     0.000   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    16.4726


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    85.361    20.712    53.049   -32.337    59.228     5.421

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #5      N1 #1       3.528   -0.064    0.135   -0.198   15.345  3.709  0.071 
 N4 #5      N2 #2       3.524   -0.063    0.136   -0.200   15.361  3.709  0.071 
 C2 #6      N1 #1       3.983   -0.063    0.039   -0.102  -10.456  3.823  0.067 
 C2 #6      N2 #2       4.374   -0.044    0.011   -0.055   -9.532  3.823  0.067 
 C2 #6      C1 #3       3.533    0.061    0.411   -0.350    0.170  4.095  0.067 
 C3 #7      N1 #1       3.641   -0.038    0.178   -0.216    3.094  3.955  0.063 
 C3 #7      N2 #2       4.473   -0.043    0.013   -0.056    3.366  3.955  0.063 
 C3 #7      C1 #3       4.041   -0.064    0.108   -0.173   -0.072  4.193  0.068 
 C3 #7      N3 #4       2.693    4.578    6.627   -2.050   -6.220  4.095  0.069 
 C4 #8      N2 #2       3.586   -0.024    0.214   -0.238   -3.358  3.955  0.063 
 C4 #8      C1 #3       3.536    0.133    0.544   -0.411    0.065  4.193  0.068 
 C4 #8      N4 #5       2.893    1.696    2.800   -1.104   -8.000  4.015  0.066 
 C5 #9      C2 #6       2.698    4.362    6.328   -1.966    4.816  4.095  0.067 
 N5 #10     N1 #1       3.019    0.404    0.995   -0.591   24.690  3.767  0.070 
 N5 #10     N2 #2       4.336   -0.045    0.011   -0.056   23.037  3.767  0.070 
 N5 #10     C1 #3       4.623   -0.045    0.012   -0.057   -0.416  4.055  0.068 
 N5 #10     N3 #4       3.680   -0.055    0.169   -0.224  -30.355  3.938  0.072 
 N5 #10     N4 #5       4.277   -0.053    0.018   -0.071   45.031  3.841  0.072 
 N5 #10     C2 #6       3.728   -0.060    0.139   -0.199  -22.282  3.938  0.070 
 C6 #11     N1 #1       3.634   -0.062    0.117   -0.179  -10.515  3.795  0.067 
 C6 #11     N4 #5       3.016    0.622    1.318   -0.695  -24.366  3.867  0.069 
 C6 #11     C2 #6       4.290   -0.056    0.024   -0.080   13.219  3.961  0.068 
 C6 #11     C5 #9       3.620    0.002    0.290   -0.288    4.417  4.075  0.067 
 C7 #12     N1 #1       4.369   -0.043    0.011   -0.053   -7.114  3.795  0.067 
 C7 #12     N2 #2       3.229    0.101    0.486   -0.385   -7.189  3.795  0.067 
 C7 #12     N3 #4       3.485    0.020    0.341   -0.322    9.966  3.961  0.070 
 C7 #12     N4 #5       3.943   -0.068    0.054   -0.122  -15.182  3.867  0.069 
 C7 #12     C5 #9       4.472   -0.052    0.020   -0.072    2.909  4.075  0.067 
 C8 #13     N2 #2       4.161   -0.053    0.020   -0.074   -7.465  3.795  0.067 
 C8 #13     C1 #3       3.614    0.004    0.295   -0.291    0.124  4.075  0.067 
 C9 #14     N2 #2       3.665   -0.064    0.105   -0.169   -8.462  3.795  0.067 
 C9 #14     C1 #3       3.382    0.193    0.640   -0.447    0.132  4.075  0.067 
 C10 #15    N2 #2       3.447   -0.028    0.224   -0.252   -8.990  3.795  0.067 
 C10 #15    C1 #3       3.723   -0.034    0.206   -0.240    0.160  4.075  0.067 
 C10 #15    C6 #11      3.241    0.235    0.716   -0.480    9.747  3.938  0.068 
 C10 #15    C7 #12      3.119    0.476    1.092   -0.615    6.161  3.938  0.068 
 O1 #16     C1 #3       3.356    0.089    0.443   -0.354   -0.323  3.936  0.063 
 O1 #16     N3 #4       3.897   -0.068    0.050   -0.118  -28.906  3.799  0.070 
 O1 #16     N4 #5       3.922   -0.064    0.032   -0.096   37.062  3.682  0.073 
 O1 #16     C9 #14      3.634   -0.064    0.108   -0.173  -12.871  3.771  0.068 
 O2 #17     C1 #3       4.418   -0.045    0.014   -0.059   -0.329  3.936  0.063 
 O2 #17     C6 #11      2.968    0.529    1.171   -0.642  -25.816  3.771  0.068 
 O2 #17     C10 #15     3.795   -0.068    0.063   -0.130  -12.334  3.771  0.068 
 O2 #17     O1 #16      2.643    1.344    2.388   -1.044   42.759  3.558  0.076 
 O3 #18     N1 #1       4.164   -0.045    0.011   -0.056   14.922  3.590  0.074 
 O3 #18     N2 #2       2.895    0.381    0.979   -0.598   16.011  3.590  0.074 
 O3 #18     N3 #4       3.556   -0.054    0.160   -0.214  -19.537  3.799  0.070 
 O3 #18     N4 #5       4.186   -0.049    0.014   -0.063   28.626  3.682  0.073 
 O3 #18     C5 #9       4.452   -0.043    0.013   -0.056   -5.844  3.936  0.063 
 O3 #18     O1 #16      3.590   -0.076    0.068   -0.144   26.056  3.558  0.076 
 O3 #18     O2 #17      2.978    0.182    0.667   -0.486   31.325  3.558  0.076 
 O4 #19     N2 #2       3.708   -0.071    0.049   -0.120   20.315  3.590  0.074 
 O4 #19     C1 #3       4.199   -0.055    0.027   -0.082   -0.345  3.936  0.063 
 O4 #19     C6 #11      3.964   -0.062    0.036   -0.098  -25.876  3.771  0.068 
 O4 #19     C7 #12      4.284   -0.046    0.013   -0.059  -14.587  3.771  0.068 
 O4 #19     C8 #13      3.784   -0.068    0.065   -0.133  -12.367  3.771  0.068 
 O4 #19     O3 #18      2.845    0.458    1.110   -0.652   32.763  3.558  0.076 
 H1 #20     N3 #4       3.236   -0.001    0.120   -0.121    2.298  3.633  0.028 
 H1 #20     C4 #8       3.384   -0.002    0.102   -0.103    0.631  3.793  0.025 
 H1 #20     C5 #9       3.799   -0.025    0.024   -0.049    0.732  3.793  0.025 
 H2 #21     N3 #4       3.769   -0.027    0.018   -0.045    6.590  3.633  0.028 
 H2 #21     N4 #5       3.406   -0.031    0.042   -0.073   -7.048  3.489  0.031 
 H2 #21     C5 #9       3.378   -0.001    0.104   -0.104    1.542  3.793  0.025 
 H2 #21     N5 #10      2.694    0.415    0.779   -0.363  -12.252  3.563  0.030 
 H2 #21     H1 #20      2.457    0.067    0.215   -0.148    0.894  2.970  0.022 
 H3 #22     C3 #7       2.598    0.384    0.744   -0.360   -5.101  3.403  0.031 
 H3 #22     C5 #9       3.268   -0.029    0.052   -0.082    4.248  3.403  0.031 
 H3 #22     H2 #21      2.528   -0.008    0.073   -0.081    7.730  2.792  0.021 
 H4 #23     C3 #7       3.223   -0.027    0.062   -0.089   -4.127  3.403  0.031 
 H4 #23     C5 #9       2.523    0.566    1.000   -0.434    5.478  3.403  0.031 
 H5 #24     N2 #2       3.377   -0.034    0.032   -0.066    0.000  3.368  0.034 
 H5 #24     N3 #4       2.661    0.596    1.021   -0.425    0.000  3.633  0.028 
 H5 #24     N4 #5       2.645    0.420    0.795   -0.375    0.000  3.489  0.031 
 H5 #24     C2 #6       3.927   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H5 #24     C5 #9       3.972   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H5 #24     C8 #13      2.922    0.127    0.345   -0.217    0.000  3.599  0.028 
 H5 #24     C9 #14      3.065    0.041    0.201   -0.160    0.000  3.599  0.028 
 H5 #24     O1 #16      2.558    0.388    0.775   -0.387    0.000  3.325  0.035 
 H5 #24     O2 #17      2.989   -0.008    0.133   -0.141    0.000  3.325  0.035 
 H6 #25     N2 #2       2.891    0.038    0.219   -0.182    0.000  3.368  0.034 
 H6 #25     C1 #3       2.565    1.244    1.856   -0.612    0.000  3.793  0.025 
 H6 #25     N3 #4       3.563   -0.028    0.036   -0.064    0.000  3.633  0.028 
 H6 #25     C9 #14      2.816    0.240    0.516   -0.276    0.000  3.599  0.028 
 H6 #25     C10 #15     3.001    0.073    0.256   -0.183    0.000  3.599  0.028 
 H6 #25     O2 #17      3.330   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H6 #25     O3 #18      2.976   -0.005    0.140   -0.145    0.000  3.325  0.035 
 H6 #25     H5 #24      3.050   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #26     C6 #11      3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H7 #26     C10 #15     2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H7 #26     O1 #16      2.902    0.018    0.189   -0.171    0.000  3.325  0.035 
 H7 #26     O3 #18      3.328   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H7 #26     H6 #25      2.439    0.078    0.233   -0.155    0.000  2.970  0.022 
 H8 #27     C6 #11      3.198    0.001    0.122   -0.121    0.000  3.599  0.028 
 H8 #27     C7 #12      3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H8 #27     O2 #17      2.586    0.330    0.690   -0.360    0.000  3.325  0.035 
 H8 #27     O4 #19      2.639    0.240    0.556   -0.316    0.000  3.325  0.035 
 H8 #27     H7 #26      2.748   -0.014    0.057   -0.072    0.000  2.970  0.022 
 H9 #28     N2 #2       2.724    0.164    0.430   -0.266    0.000  3.368  0.034 
 H9 #28     C1 #3       3.215    0.042    0.186   -0.144    0.000  3.793  0.025 
 H9 #28     C6 #11      3.092    0.031    0.181   -0.151    0.000  3.599  0.028 
 H9 #28     C7 #12      2.878    0.168    0.408   -0.240    0.000  3.599  0.028 
 H9 #28     C8 #13      2.832    0.220    0.486   -0.266    0.000  3.599  0.028 
 H9 #28     O3 #18      2.721    0.138    0.397   -0.260    0.000  3.325  0.035 
 H9 #28     H6 #25      2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H9 #28     H7 #26      2.982   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H9 #28     H8 #27      3.091   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H10 #29    C7 #12      3.690   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H10 #29    C8 #13      2.841    0.208    0.469   -0.260    0.000  3.599  0.028 
 H10 #29    O3 #18      3.389   -0.035    0.028   -0.062    0.000  3.325  0.035 
 H10 #29    H7 #26      2.611    0.006    0.106   -0.100    0.000  2.970  0.022 
 H10 #29    H8 #27      2.527    0.032    0.156   -0.123    0.000  2.970  0.022 
 H11 #30    C6 #11      2.871    0.013    0.169   -0.156   15.690  3.276  0.033 
 H11 #30    C8 #13      2.341    0.931    1.512   -0.581   11.669  3.276  0.033 
 H11 #30    O2 #17      2.018    0.076    0.215   -0.140  -43.680  2.469  0.019 
 H11 #30    H5 #24      2.746   -0.021    0.026   -0.047    0.000  2.792  0.021 
 H11 #30    H6 #25      2.774   -0.021    0.023   -0.044    0.000  2.792  0.021 
 H11 #30    H7 #26      2.802   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H12 #31    C6 #11      2.841    0.024    0.191   -0.167   21.134  3.276  0.033 
 H12 #31    C7 #12      2.800    0.043    0.227   -0.184    9.789  3.276  0.033 
 H12 #31    C9 #14      2.389    0.732    1.241   -0.509   11.436  3.276  0.033 
 H12 #31    H5 #24      2.679   -0.020    0.036   -0.055    0.000  2.792  0.021 
 H12 #31    H7 #26      2.808   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H12 #31    H8 #27      2.304    0.070    0.217   -0.147    0.000  2.792  0.021 
 H12 #31    H11 #30     2.612   -0.022    0.022   -0.043   19.961  2.614  0.022 
 H13 #32    C1 #3       3.575   -0.029    0.017   -0.045    0.238  3.403  0.031 
 H13 #32    C6 #11      3.530   -0.028    0.013   -0.041   17.068  3.276  0.033 
 H13 #32    C9 #14      2.542    0.320    0.662   -0.342   10.761  3.276  0.033 
 H13 #32    O3 #18      2.427   -0.019    0.023   -0.042  -30.031  2.469  0.019 
 H13 #32    H8 #27      2.875   -0.020    0.014   -0.035    0.000  2.792  0.021 
 H13 #32    H9 #28      2.264    0.098    0.263   -0.165    0.000  2.792  0.021 
 H13 #32    H10 #29     2.835   -0.021    0.017   -0.038    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VASDOI

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           4
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           8
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         3    O1 #4         6
 C4 #5        64    C5 #6        64    C6 #7        63    O2 #8        59
 C7 #9        63    C8 #10        1    O3 #11        7    C9 #12        1
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       COO    O1 #4       OC=O
 C4 #5       C5B    C5 #6       C5B    C6 #7       C5A    O2 #8       OFUR
 C7 #9       C5A    C8 #10      CR     O3 #11      O=CO   C9 #12      CR  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.105    C2 #2     -0.124    C3 #3      0.706    O1 #4     -0.212
 C4 #5      0.062    C5 #6     -0.150    C6 #7     -0.040    O2 #8     -0.280
 C7 #9      0.095    C8 #10     0.138    O3 #11    -0.570    C9 #12     0.180
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O1 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    O2 #8      0.000
 C7 #9      0.000    C8 #10     0.000    O3 #11     0.000    C9 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     13.85039
 
 Bond Stretching          0.89399
 Angle Bending            9.06478
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.81702
 Bond Torsion
     Rotatable Bonds     -1.46929
     Ring Bonds          -0.86200
     Total Torsion       -2.33129
 Nonbonded
     vdW Repulsion       27.10255
     vdW Attraction     -14.52719
     Net vdW             12.57536
 Electrostatic           -7.16947
 
     RMS gradient =  1.37E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.344    1.333    0.011     0.087     9.505
 C1 #1      C7 #9          2   63     1      1.403    1.400    0.003     0.005     6.030
 C1 #1      H1 #13         2    5     0      1.083    1.083    0.000     0.000     5.170
 C2 #2      C3 #3          2    3     1      1.505    1.468    0.037     0.413     4.565
 C2 #2      C8 #10         2    1     0      1.497    1.482    0.015     0.067     4.539
 C3 #3      O1 #4          3    6     0      1.374    1.355    0.019     0.152     5.801
 C3 #3      O3 #11         3    7     0      1.228    1.222    0.006     0.034    12.950
 O1 #4      C4 #5          6   64     0      1.346    1.345    0.001     0.001     6.664
 C4 #5      C5 #6         64   64     0      1.403    1.418   -0.015     0.069     4.313
 C4 #5      C7 #9         64   63     0      1.374    1.377   -0.003     0.006     7.118
 C5 #6      C6 #7         64   63     0      1.381    1.377    0.004     0.007     7.118
 C5 #6      H2 #14        64    5     0      1.080    1.080    0.000     0.000     5.506
 C6 #7      O2 #8         63   59     0      1.368    1.360    0.008     0.025     5.787
 C6 #7      C9 #12        63    1     0      1.476    1.471    0.005     0.009     4.481
 O2 #8      C7 #9         59   63     0      1.366    1.360    0.006     0.014     5.787
 C8 #10     H3 #15         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #10     H4 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #10     H5 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #12     H6 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #12     H7 #19         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #12     H8 #20         1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.8940


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C7     2    2   63    1     116.075    118.277     -2.202      0.102      0.948
 C2   C1 #1      H1     2    2    5    0     123.628    121.004      2.624      0.079      0.535
 C7   C1 #1      H1    63    2    5    1     120.297    120.000      0.297      0.001      0.550
 C1   C2 #2      C3     2    2    3    1     121.106    111.297      9.809      1.071      0.545
 C1   C2 #2      C8     2    2    1    0     122.838    122.141      0.697      0.007      0.672
 C3   C2 #2      C8     3    2    1    1     116.056    116.104     -0.048      0.000      0.698
 C2   C3 #3      O1     2    3    6    1     118.645    106.510     12.135      2.754      0.932
 C2   C3 #3      O3     2    3    7    1     120.307    122.623     -2.316      0.112      0.936
 O1   C3 #3      O3     6    3    7    0     121.048    124.425     -3.377      0.296      1.155
 C3   O1 #4      C4     3    6   64    0     118.829    111.483      7.346      1.598      1.424
 O1   C4 #5      C5     6   64   64    0     129.265    123.922      5.343      0.628      1.043
 O1   C4 #5      C7     6   64   63    0     122.077    120.985      1.092      0.029      1.112
 C5   C4 #5      C7    64   64   63    0     108.658    108.239      0.419      0.003      0.866
 C4   C5 #6      C6    64   64   63    0     105.022    108.239     -3.217      0.201      0.866
 C4   C5 #6      H2    64   64    5    0     128.160    127.405      0.755      0.007      0.546
 C6   C5 #6      H2    63   64    5    0     126.818    126.170      0.648      0.005      0.501
 C5   C6 #7      O2    64   63   59    0     110.491    110.108      0.383      0.003      1.035
 C5   C6 #7      C9    64   63    1    0     133.421    131.378      2.043      0.066      0.737
 O2   C6 #7      C9    59   63    1    0     116.088    115.253      0.835      0.018      1.175
 C6   O2 #8      C7    63   59   63    0     107.249    106.313      0.936      0.024      1.273
 C1   C7 #9      C4     2   63   64    1     123.268    133.818    -10.550      1.913      0.730
 C1   C7 #9      O2     2   63   59    1     128.152    127.524      0.628      0.008      0.987
 C4   C7 #9      O2    64   63   59    0     108.581    110.108     -1.527      0.053      1.035
 C2   C8 #10     H3     2    1    5    0     111.807    110.292      1.515      0.031      0.632
 C2   C8 #10     H4     2    1    5    0     110.550    110.292      0.258      0.001      0.632
 C2   C8 #10     H5     2    1    5    0     110.552    110.292      0.260      0.001      0.632
 H3   C8 #10     H4     5    1    5    0     107.582    108.836     -1.254      0.018      0.516
 H3   C8 #10     H5     5    1    5    0     107.582    108.836     -1.254      0.018      0.516
 H4   C8 #10     H5     5    1    5    0     108.639    108.836     -0.197      0.000      0.516
 C6   C9 #12     H6    63    1    5    0     110.464    110.467     -0.003      0.000      0.621
 C6   C9 #12     H7    63    1    5    0     110.464    110.467     -0.003      0.000      0.621
 C6   C9 #12     H8    63    1    5    0     111.027    110.467      0.560      0.004      0.621
 H6   C9 #12     H7     5    1    5    0     108.463    108.836     -0.373      0.002      0.516
 H6   C9 #12     H8     5    1    5    0     108.168    108.836     -0.668      0.005      0.516
 H7   C9 #12     H8     5    1    5    0     108.167    108.836     -0.669      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.0648


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C7     2    2   63    2     116.075     -2.202      0.011     -0.019      0.300
 C7   C1 #1      C2    63    2    2    2     116.075     -2.202      0.003     -0.006      0.300
 C2   C1 #1      H1     2    2    5    0     123.628      2.624      0.011      0.016      0.207
 H1   C1 #1      C2     5    2    2    0     123.628      2.624      0.000      0.000      0.157
 C7   C1 #1      H1    63    2    5    2     120.297      0.297      0.003      0.001      0.300
 H1   C1 #1      C7     5    2   63    2     120.297      0.297      0.000      0.000      0.100
 C1   C2 #2      C3     2    2    3    2     121.106      9.809      0.011      0.044      0.155
 C3   C2 #2      C1     3    2    2    2     121.106      9.809      0.037      0.101      0.112
 C1   C2 #2      C8     2    2    1    0     122.838      0.697      0.011      0.004      0.207
 C8   C2 #2      C1     1    2    2    0     122.838      0.697      0.015      0.005      0.203
 C3   C2 #2      C8     3    2    1    2     116.056     -0.048      0.037     -0.001      0.292
 C8   C2 #2      C3     1    2    3    2     116.056     -0.048      0.015      0.000      0.244
 C2   C3 #3      O1     2    3    6    1     118.645     12.135      0.037      0.481      0.429
 O1   C3 #3      C2     6    3    2    1     118.645     12.135      0.019      0.280      0.473
 C2   C3 #3      O3     2    3    7    1     120.307     -2.316      0.037     -0.046      0.214
 O3   C3 #3      C2     7    3    2    1     120.307     -2.316      0.006     -0.028      0.794
 O1   C3 #3      O3     6    3    7    0     121.048     -3.377      0.019     -0.081      0.494
 O3   C3 #3      O1     7    3    6    0     121.048     -3.377      0.006     -0.030      0.578
 C3   O1 #4      C4     3    6   64    0     118.829      7.346      0.019      0.108      0.300
 C4   O1 #4      C3    64    6    3    0     118.829      7.346      0.001      0.007      0.300
 O1   C4 #5      C5     6   64   64    0     129.265      5.343      0.001      0.005      0.300
 C5   C4 #5      O1    64   64    6    0     129.265      5.343     -0.015     -0.059      0.300
 O1   C4 #5      C7     6   64   63    0     122.077      1.092      0.001      0.001      0.300
 C7   C4 #5      O1    63   64    6    0     122.077      1.092     -0.003     -0.003      0.300
 C5   C4 #5      C7    64   64   63    0     108.658      0.419     -0.015      0.000      0.030
 C7   C4 #5      C5    63   64   64    0     108.658      0.419     -0.003     -0.001      0.206
 C4   C5 #6      C6    64   64   63    0     105.022     -3.217     -0.015      0.004      0.030
 C6   C5 #6      C4    63   64   64    0     105.022     -3.217      0.004     -0.006      0.206
 C4   C5 #6      H2    64   64    5    0     128.160      0.755     -0.015     -0.010      0.369
 H2   C5 #6      C4     5   64   64    0     128.160      0.755      0.000      0.000      0.085
 C6   C5 #6      H2    63   64    5    0     126.818      0.648      0.004      0.002      0.345
 H2   C5 #6      C6     5   64   63    0     126.818      0.648      0.000      0.000      0.086
 C5   C6 #7      O2    64   63   59    0     110.491      0.383      0.004      0.001      0.332
 O2   C6 #7      C5    59   63   64    0     110.491      0.383      0.008      0.006      0.852
 C5   C6 #7      C9    64   63    1    0     133.421      2.043      0.004      0.006      0.300
 C9   C6 #7      C5     1   63   64    0     133.421      2.043      0.005      0.008      0.300
 O2   C6 #7      C9    59   63    1    0     116.088      0.835      0.008      0.005      0.300
 C9   C6 #7      O2     1   63   59    0     116.088      0.835      0.005      0.003      0.300
 C6   O2 #8      C7    63   59   63    0     107.249      0.936      0.008      0.009      0.497
 C7   O2 #8      C6    63   59   63    0     107.249      0.936      0.006      0.007      0.497
 C1   C7 #9      C4     2   63   64    1     123.268    -10.550      0.003     -0.027      0.300
 C4   C7 #9      C1    64   63    2    1     123.268    -10.550     -0.003      0.026      0.300
 C1   C7 #9      O2     2   63   59    1     128.152      0.628      0.003      0.002      0.300
 O2   C7 #9      C1    59   63    2    1     128.152      0.628      0.006      0.003      0.300
 C4   C7 #9      O2    64   63   59    0     108.581     -1.527     -0.003      0.004      0.332
 O2   C7 #9      C4    59   63   64    0     108.581     -1.527      0.006     -0.019      0.852
 C2   C8 #10     H3     2    1    5    0     111.807      1.515      0.015      0.013      0.234
 H3   C8 #10     C2     5    1    2    0     111.807      1.515      0.002      0.001      0.088
 C2   C8 #10     H4     2    1    5    0     110.550      0.258      0.015      0.002      0.234
 H4   C8 #10     C2     5    1    2    0     110.550      0.258      0.002      0.000      0.088
 C2   C8 #10     H5     2    1    5    0     110.552      0.260      0.015      0.002      0.234
 H5   C8 #10     C2     5    1    2    0     110.552      0.260      0.002      0.000      0.088
 H3   C8 #10     H4     5    1    5    0     107.582     -1.254      0.002     -0.001      0.115
 H4   C8 #10     H3     5    1    5    0     107.582     -1.254      0.002     -0.001      0.115
 H3   C8 #10     H5     5    1    5    0     107.582     -1.254      0.002     -0.001      0.115
 H5   C8 #10     H3     5    1    5    0     107.582     -1.254      0.002     -0.001      0.115
 H4   C8 #10     H5     5    1    5    0     108.639     -0.197      0.002      0.000      0.115
 H5   C8 #10     H4     5    1    5    0     108.639     -0.197      0.002      0.000      0.115
 C6   C9 #12     H6    63    1    5    0     110.464     -0.003      0.005      0.000      0.300
 H6   C9 #12     C6     5    1   63    0     110.464     -0.003      0.001      0.000      0.100
 C6   C9 #12     H7    63    1    5    0     110.464     -0.003      0.005      0.000      0.300
 H7   C9 #12     C6     5    1   63    0     110.464     -0.003      0.001      0.000      0.100
 C6   C9 #12     H8    63    1    5    0     111.027      0.560      0.005      0.002      0.300
 H8   C9 #12     C6     5    1   63    0     111.027      0.560      0.001      0.000      0.100
 H6   C9 #12     H7     5    1    5    0     108.463     -0.373      0.001      0.000      0.115
 H7   C9 #12     H6     5    1    5    0     108.463     -0.373      0.001      0.000      0.115
 H6   C9 #12     H8     5    1    5    0     108.168     -0.668      0.001      0.000      0.115
 H8   C9 #12     H6     5    1    5    0     108.168     -0.668      0.001      0.000      0.115
 H7   C9 #12     H8     5    1    5    0     108.167     -0.669      0.001      0.000      0.115
 H8   C9 #12     H7     5    1    5    0     108.167     -0.669      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8170


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C7   H1 #13         2  2 63  5         0.000       0.000      0.013
 C2   C1   H1   C7 #9          2  2  5 63         0.000       0.000      0.013
 C7   C1   H1   C2 #2         63  2  5  2         0.000       0.000      0.013
 C1   C2   C3   C8 #10         2  2  3  1         0.000       0.000      0.026
 C1   C2   C8   C3 #3          2  2  1  3         0.000       0.000      0.026
 C3   C2   C8   C1 #1          3  2  1  2         0.000       0.000      0.026
 C2   C3   O1   O3 #11         2  3  6  7         0.000       0.000      0.127
 C2   C3   O3   O1 #4          2  3  7  6         0.000       0.000      0.127
 O1   C3   O3   C2 #2          6  3  7  2         0.000       0.000      0.127
 O1   C4   C5   C7 #9          6 64 64 63         0.000       0.000      0.040
 O1   C4   C7   C5 #6          6 64 63 64         0.000       0.000      0.040
 C5   C4   C7   O1 #4         64 64 63  6         0.000       0.000      0.040
 C4   C5   C6   H2 #14        64 64 63  5         0.000       0.000      0.006
 C4   C5   H2   C6 #7         64 64  5 63         0.000       0.000      0.006
 C6   C5   H2   C4 #5         63 64  5 64         0.000       0.000      0.006
 C5   C6   O2   C9 #12        64 63 59  1         0.000       0.000      0.050
 C5   C6   C9   O2 #8         64 63  1 59         0.000       0.000      0.050
 O2   C6   C9   C5 #6         59 63  1 64         0.000       0.000      0.050
 C1   C7   C4   O2 #8          2 63 64 59         0.000       0.000      0.050
 C1   C7   O2   C4 #5          2 63 59 64         0.000       0.000      0.050
 C4   C7   O2   C1 #1         64 63 59  2         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      O1        2   2   3   6     1       0.000    -0.143  -0.143   1.466   0.000
 C1   C2 #2      C3 #3      O3        2   2   3   7     1    -180.000     0.000   0.362   1.978   0.000
 C1   C2 #2      C8 #10     H3        2   2   1   5     0       0.000    -0.034   0.501  -0.410  -0.535
 C1   C2 #2      C8 #10     H4        2   2   1   5     0     119.832    -0.718   0.501  -0.410  -0.535
 C1   C2 #2      C8 #10     H5        2   2   1   5     0    -119.833    -0.718   0.501  -0.410  -0.535
 C1   C7 #9      C4 #5      O1        2  63  64   6     0       0.000     0.000   0.000   7.000   0.000
 C1   C7 #9      C4 #5      C5        2  63  64  64     0     180.000     0.000   0.000   7.000   0.000
 C1   C7 #9      O2 #8      C6        2  63  59  63     0    -180.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C7 #9      C4        2   2  63  64     1       0.000     0.000   0.000   1.800   0.000
 C2   C1 #1      C7 #9      O2        2   2  63  59     1    -180.000     0.000   0.000   1.800   0.000
 C2   C3 #3      O1 #4      C4        2   3   6  64     2       0.000     0.000   0.000   5.500   0.000
 C3   C2 #2      C1 #1      C7        3   2   2  63     0       0.000     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      H1        3   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C3   C2 #2      C8 #10     H3        3   2   1   5     2    -180.000     0.000   0.000   0.000  -0.108
 C3   C2 #2      C8 #10     H4        3   2   1   5     2     -60.168     0.000   0.000   0.000  -0.108
 C3   C2 #2      C8 #10     H5        3   2   1   5     2      60.168     0.000   0.000   0.000  -0.108
 C3   O1 #4      C4 #5      C5        3   6  64  64     0    -180.000     0.000   0.000   3.600   0.000
 C3   O1 #4      C4 #5      C7        3   6  64  63     0       0.000     0.000   0.000   3.600   0.000
 O1   C3 #3      C2 #2      C8        6   3   2   1     1    -180.000     0.000  -0.211   1.925  -0.131
 O1   C4 #5      C5 #6      C6        6  64  64  63     0    -180.000     0.000   0.000   7.000   0.000
 O1   C4 #5      C5 #6      H2        6  64  64   5     0       0.000     0.000   0.000   7.000   0.000
 O1   C4 #5      C7 #9      O2        6  64  63  59     0    -180.000     0.000   0.000   7.000   0.000
 C4   O1 #4      C3 #3      O3       64   6   3   7     0     180.000     0.000   0.700   6.500  -0.400
 C4   C5 #6      C6 #7      O2       64  64  63  59     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      C9       64  64  63   1     0    -180.000     0.000   0.000   7.000   0.000
 C4   C7 #9      C1 #1      H1       64  63   2   5     1     180.000     0.000   0.000   1.800   0.000
 C4   C7 #9      O2 #8      C6       64  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #5      C7 #9      O2       64  64  63  59     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #7      O2 #8      C7       64  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #7      C9 #12     H6       64  63   1   5     0     119.999     0.000   0.000   0.000   0.000
 C5   C6 #7      C9 #12     H7       64  63   1   5     0    -119.999     0.000   0.000   0.000   0.000
 C5   C6 #7      C9 #12     H8       64  63   1   5     0      -0.001     0.000   0.000   0.000   0.000
 C6   C5 #6      C4 #5      C7       63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 O2   C6 #7      C5 #6      H2       59  63  64   5     0    -180.000     0.000   0.000   7.000   0.000
 O2   C6 #7      C9 #12     H6       59  63   1   5     0     -60.001     0.000   0.000   0.000   0.000
 O2   C6 #7      C9 #12     H7       59  63   1   5     0      60.002     0.000   0.000   0.000   0.000
 O2   C6 #7      C9 #12     H8       59  63   1   5     0     180.000     0.000   0.000   0.000   0.000
 O2   C7 #9      C1 #1      H1       59  63   2   5     1       0.000     0.000   0.000   1.800   0.000
 C7   C1 #1      C2 #2      C8       63   2   2   1     0     180.000     0.000   0.000  12.000   0.000
 C7   C4 #5      C5 #6      H2       63  64  64   5     0     180.000     0.000   0.000   7.000   0.000
 C7   O2 #8      C6 #7      C9       63  59  63   1     0     180.000     0.000   0.000   7.000   0.000
 C8   C2 #2      C1 #1      H1        1   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C8   C2 #2      C3 #3      O3        1   2   3   7     1       0.000    -0.719  -0.401   2.028  -0.318
 C9   C6 #7      C5 #6      H2        1  63  64   5     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.3313


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     3.937    12.575    27.103   -14.527    -7.169    -1.469

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C1 #1       2.859    1.457    2.448   -0.991    1.906  3.936  0.063 
 C4 #5      C2 #2       2.749    4.642    6.700   -2.058   -0.683  4.193  0.068 
 C5 #6      C1 #1       3.604    0.073    0.436   -0.363    1.074  4.193  0.068 
 C5 #6      C2 #2       4.127   -0.067    0.083   -0.151    1.476  4.193  0.068 
 C5 #6      C3 #3       3.693   -0.020    0.243   -0.262   -7.042  4.095  0.067 
 C6 #7      C1 #1       3.573    0.098    0.482   -0.384    0.289  4.193  0.068 
 C6 #7      C2 #2       4.490   -0.059    0.028   -0.087    0.362  4.193  0.068 
 C6 #7      C3 #3       4.499   -0.052    0.020   -0.072   -2.060  4.095  0.067 
 C6 #7      O1 #4       3.532   -0.012    0.242   -0.254    0.590  3.936  0.063 
 O2 #8      C2 #2       3.641   -0.044    0.152   -0.196    2.339  3.916  0.061 
 O2 #8      C3 #3       4.082   -0.055    0.024   -0.079  -15.876  3.776  0.066 
 O2 #8      O1 #4       3.507   -0.076    0.082   -0.158    4.156  3.526  0.076 
 C7 #9      C3 #3       2.739    3.780    5.568   -1.789    5.986  4.095  0.067 
 C8 #10     O1 #4       3.803   -0.068    0.061   -0.128   -1.894  3.771  0.068 
 C8 #10     C4 #5       4.241   -0.063    0.040   -0.102    0.663  4.075  0.067 
 C8 #10     C7 #9       3.746   -0.039    0.192   -0.231    0.861  4.075  0.067 
 O3 #11     C1 #1       3.583   -0.032    0.185   -0.217    4.103  3.916  0.061 
 O3 #11     C4 #5       3.470    0.005    0.273   -0.268   -2.501  3.916  0.061 
 O3 #11     C7 #9       3.967   -0.060    0.052   -0.112   -4.477  3.916  0.061 
 O3 #11     C8 #10      2.796    1.105    1.989   -0.885   -6.893  3.747  0.067 
 C9 #12     C4 #5       3.675   -0.020    0.241   -0.261    0.746  4.075  0.067 
 C9 #12     C7 #9       3.576    0.024    0.335   -0.312    1.175  4.075  0.067 
 H1 #13     C3 #3       3.493   -0.026    0.045   -0.071    7.439  3.633  0.027 
 H1 #13     C4 #5       3.413   -0.006    0.092   -0.098    0.669  3.793  0.025 
 H1 #13     O2 #8       2.797    0.051    0.255   -0.204   -3.674  3.280  0.036 
 H1 #13     C8 #10      2.778    0.293    0.593   -0.300    1.825  3.599  0.028 
 H2 #14     O1 #4       2.929    0.008    0.170   -0.161   -2.658  3.325  0.035 
 H2 #14     O2 #8       3.300   -0.036    0.033   -0.070   -3.123  3.280  0.036 
 H2 #14     C7 #9       3.306    0.014    0.134   -0.120    1.058  3.793  0.025 
 H2 #14     C9 #12      3.050    0.048    0.213   -0.165    2.169  3.599  0.028 
 H3 #15     C1 #1       2.635    0.943    1.459   -0.516    0.000  3.793  0.025 
 H3 #15     C3 #3       3.491   -0.026    0.046   -0.071    0.000  3.633  0.027 
 H3 #15     C7 #9       4.026   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H3 #15     H1 #13      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H4 #16     C1 #1       3.208    0.044    0.190   -0.146    0.000  3.793  0.025 
 H4 #16     C3 #3       2.821    0.263    0.545   -0.283    0.000  3.633  0.027 
 H4 #16     O3 #11      2.781    0.061    0.273   -0.212    0.000  3.280  0.036 
 H5 #17     C1 #1       3.208    0.044    0.190   -0.146    0.000  3.793  0.025 
 H5 #17     C3 #3       2.821    0.263    0.545   -0.283    0.000  3.633  0.027 
 H5 #17     O3 #11      2.781    0.061    0.273   -0.212    0.000  3.280  0.036 
 H6 #18     C5 #6       3.312    0.012    0.131   -0.119    0.000  3.793  0.025 
 H6 #18     O2 #8       2.712    0.114    0.363   -0.249    0.000  3.280  0.036 
 H6 #18     C7 #9       3.945   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H7 #19     C5 #6       3.312    0.012    0.131   -0.119    0.000  3.793  0.025 
 H7 #19     O2 #8       2.712    0.114    0.363   -0.249    0.000  3.280  0.036 
 H7 #19     C7 #9       3.945   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H8 #20     C5 #6       2.818    0.432    0.768   -0.336    0.000  3.793  0.025 
 H8 #20     O2 #8       3.341   -0.036    0.029   -0.064    0.000  3.280  0.036 
 H8 #20     H2 #14      2.835   -0.020    0.039   -0.058    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VATKAC

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           6
 SUBRING  2 has  2 PI electrons
 SUBRING  3 has  4 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    S1 #2        15    O1 #3         7    O2 #4         7
 N1 #5        39    N2 #6        40    C1 #7        64    C2 #8         2
 C3 #9         2    C4 #10        3    C5 #11        3    C6 #12       63
 C7 #13       63    C8 #14       64    C9 #15        1    C10 #16       1
 C11 #17       1    C12 #18       1    H1 #19       28    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 H11 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     S1 #2       S      O1 #3       O=CR   O2 #4       O=CR
 N1 #5       NPYL   N2 #6       NC=C   C1 #7       C5B    C2 #8       C=C 
 C3 #9       C=C    C4 #10      C=OR   C5 #11      C=OR   C6 #12      C5A 
 C7 #13      C5A    C8 #14      C5B    C9 #15      CR     C10 #16     CR  
 C11 #17     CR     C12 #18     CR     H1 #19      HNCC   H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 H11 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    S1 #2     -0.286    O1 #3     -0.570    O2 #4     -0.570
 N1 #5      0.048    N2 #6     -0.869    C1 #7     -0.046    C2 #8      0.146
 C3 #9      0.154    C4 #10     0.556    C5 #11     0.655    C6 #12    -0.237
 C7 #13    -0.096    C8 #14    -0.181    C9 #15     0.181    C10 #16    0.369
 C11 #17    0.256    C12 #18    0.230    H1 #19     0.400    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    S1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    C12 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     88.96469
 
 Bond Stretching          3.80125
 Angle Bending            9.86820
 Out-of-Plane Bending    -0.28694
 Stretch-Bend             1.04124
 Bond Torsion
     Rotatable Bonds      2.41865
     Ring Bonds          -0.67258
     Total Torsion        1.74607
 Nonbonded
     vdW Repulsion       56.70235
     vdW Attraction     -34.11213
     Net vdW             22.59022
 Electrostatic           50.20465
 
     RMS gradient =  2.75E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C3 #9         12    2     0      1.730    1.720    0.010     0.024     3.390
 S1 #2      C7 #13        15   63     0      1.738    1.733    0.005     0.007     3.724
 S1 #2      C12 #18       15    1     0      1.808    1.805    0.003     0.002     2.893
 O1 #3      C4 #10         7    3     0      1.227    1.222    0.005     0.019    12.950
 O2 #4      C5 #11         7    3     0      1.222    1.222    0.000     0.000    12.950
 N1 #5      C6 #12        39   63     0      1.384    1.364    0.020     0.181     6.301
 N1 #5      C7 #13        39   63     0      1.387    1.364    0.023     0.229     6.301
 N1 #5      C11 #17       39    1     0      1.450    1.445    0.005     0.009     6.114
 N2 #6      C2 #8         40    2     0      1.398    1.370    0.028     0.333     6.110
 N2 #6      C10 #16       40    1     0      1.477    1.446    0.031     0.326     4.922
 N2 #6      H1 #19        40   28     0      1.019    1.018    0.001     0.000     6.576
 C1 #7      C2 #8         64    2     1      1.423    1.411    0.012     0.055     5.754
 C1 #7      C6 #12        64   63     0      1.365    1.377   -0.012     0.075     7.118
 C1 #7      C8 #14        64   64     0      1.403    1.418   -0.015     0.075     4.313
 C2 #8      C3 #9          2    2     0      1.350    1.333    0.017     0.186     9.505
 C3 #9      C4 #10         2    3     1      1.506    1.468    0.038     0.446     4.565
 C4 #10     C5 #11         3    3     1      1.548    1.489    0.059     0.998     4.418
 C5 #11     C6 #12         3   63     1      1.438    1.423    0.015     0.084     5.468
 C7 #13     C8 #14        63   64     0      1.380    1.377    0.003     0.005     7.118
 C8 #14     C9 #15        64    1     0      1.493    1.469    0.024     0.182     4.518
 C9 #15     C10 #16        1    1     0      1.552    1.508    0.044     0.548     4.258
 C9 #15     H2 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #15     H3 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #16    H4 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #16    H5 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C11 #17    H6 #24         1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #17    H7 #25         1    5     0      1.090    1.093   -0.003     0.004     4.766
 C11 #17    H8 #26         1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #18    H9 #27         1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #18    H10 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #18    H11 #29        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.8012


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   S1 #2      C12   63   15    1    0     100.153     98.330      1.823      0.094      1.304
 C6   N1 #5      C7    63   39   63    0     108.861    109.599     -0.738      0.014      1.152
 C6   N1 #5      C11   63   39    1    0     123.170    123.380     -0.210      0.001      0.854
 C7   N1 #5      C11   63   39    1    0     127.968    123.380      4.588      0.381      0.854
 C2   N2 #6      C10    2   40    1    0     121.633    118.873      2.760      0.164      0.998
 C2   N2 #6      H1     2   40   28    0     113.675    111.053      2.622      0.113      0.767
 C10  N2 #6      H1     1   40   28    0     115.330    112.374      2.956      0.129      0.689
 C2   C1 #7      C6     2   64   63    1     124.419    122.947      1.472      0.040      0.861
 C2   C1 #7      C8     2   64   64    1     125.362    125.433     -0.071      0.000      0.816
 C6   C1 #7      C8    63   64   64    0     110.219    108.239      1.980      0.073      0.866
 N2   C2 #8      C1    40    2   64    1     114.492    121.881     -7.389      1.202      0.955
 N2   C2 #8      C3    40    2    2    0     126.758    126.830     -0.072      0.000      0.773
 C1   C2 #8      C3    64    2    2    1     118.750    123.528     -4.778      0.448      0.866
 CL1  C3 #9      C2    12    2    2    0     121.334    120.132      1.202      0.029      0.931
 CL1  C3 #9      C4    12    2    3    1     117.098    114.732      2.366      0.120      0.997
 C2   C3 #9      C4     2    2    3    1     121.565    111.297     10.268      1.169      0.545
 O1   C4 #10     C3     7    3    2    1     122.251    122.623     -0.372      0.003      0.936
 O1   C4 #10     C5     7    3    3    1     119.444    117.024      2.420      0.116      0.919
 C3   C4 #10     C5     2    3    3    2     118.303    113.239      5.064      0.519      0.957
 O2   C5 #11     C4     7    3    3    1     121.201    117.024      4.177      0.341      0.919
 O2   C5 #11     C6     7    3   63    1     124.946    126.456     -1.510      0.052      1.036
 C4   C5 #11     C6     3    3   63    2     113.852    112.685      1.167      0.029      0.981
 N1   C6 #12     C1    39   63   64    0     106.554    107.255     -0.701      0.009      0.813
 N1   C6 #12     C5    39   63    3    1     130.338    125.395      4.943      0.465      0.900
 C1   C6 #12     C5    64   63    3    1     123.106    130.065     -6.959      0.853      0.766
 S1   C7 #13     N1    15   63   39    0     122.747    117.958      4.789      0.517      1.064
 S1   C7 #13     C8    15   63   64    0     128.836    129.284     -0.448      0.004      0.813
 N1   C7 #13     C8    39   63   64    0     108.402    107.255      1.147      0.023      0.813
 C1   C8 #14     C7    64   64   63    0     105.953    108.239     -2.286      0.101      0.866
 C1   C8 #14     C9    64   64    1    0     120.334    128.061     -7.727      1.057      0.766
 C7   C8 #14     C9    63   64    1    0     133.692    128.041      5.651      0.522      0.776
 C8   C9 #15     C10   64    1    1    0     110.356    111.064     -0.708      0.011      0.988
 C8   C9 #15     H2    64    1    5    0     111.486    110.457      1.029      0.014      0.622
 C8   C9 #15     H3    64    1    5    0     108.425    110.457     -2.032      0.057      0.622
 C10  C9 #15     H2     1    1    5    0     109.593    110.549     -0.956      0.013      0.636
 C10  C9 #15     H3     1    1    5    0     109.143    110.549     -1.406      0.028      0.636
 H2   C9 #15     H3     5    1    5    0     107.766    108.836     -1.070      0.013      0.516
 N2   C10 #16    C9    40    1    1    0     112.705    108.678      4.027      0.391      1.130
 N2   C10 #16    H4    40    1    5    0     109.353    109.870     -0.517      0.004      0.719
 N2   C10 #16    H5    40    1    5    0     108.092    109.870     -1.778      0.050      0.719
 C9   C10 #16    H4     1    1    5    0     109.733    110.549     -0.816      0.009      0.636
 C9   C10 #16    H5     1    1    5    0     109.421    110.549     -1.128      0.018      0.636
 H4   C10 #16    H5     5    1    5    0     107.384    108.836     -1.452      0.024      0.516
 N1   C11 #17    H6    39    1    5    0     108.264    106.299      1.965      0.068      0.811
 N1   C11 #17    H7    39    1    5    0     111.395    106.299      5.096      0.445      0.811
 N1   C11 #17    H8    39    1    5    0     108.152    106.299      1.853      0.060      0.811
 H6   C11 #17    H7     5    1    5    0     109.026    108.836      0.190      0.000      0.516
 H6   C11 #17    H8     5    1    5    0     110.777    108.836      1.941      0.042      0.516
 H7   C11 #17    H8     5    1    5    0     109.228    108.836      0.392      0.002      0.516
 S1   C12 #18    H9    15    1    5    0     110.683    109.609      1.074      0.014      0.576
 S1   C12 #18    H10   15    1    5    0     110.450    109.609      0.841      0.009      0.576
 S1   C12 #18    H11   15    1    5    0     109.275    109.609     -0.334      0.001      0.576
 H9   C12 #18    H10    5    1    5    0     109.268    108.836      0.432      0.002      0.516
 H9   C12 #18    H11    5    1    5    0     108.541    108.836     -0.295      0.001      0.516
 H10  C12 #18    H11    5    1    5    0     108.573    108.836     -0.263      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.8682


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   S1 #2      C12   63   15    1    0     100.153      1.823      0.005      0.007      0.300
 C12  S1 #2      C7     1   15   63    0     100.153      1.823      0.003      0.004      0.300
 C6   N1 #5      C7    63   39   63    0     108.861     -0.738      0.020     -0.018      0.469
 C7   N1 #5      C6    63   39   63    0     108.861     -0.738      0.023     -0.020      0.469
 C6   N1 #5      C11   63   39    1    0     123.170     -0.210      0.020     -0.005      0.500
 C11  N1 #5      C6     1   39   63    0     123.170     -0.210      0.005     -0.001      0.313
 C7   N1 #5      C11   63   39    1    0     127.968      4.588      0.023      0.132      0.500
 C11  N1 #5      C7     1   39   63    0     127.968      4.588      0.005      0.016      0.313
 C2   N2 #6      C10    2   40    1    0     121.633      2.760      0.028      0.059      0.300
 C10  N2 #6      C2     1   40    2    0     121.633      2.760      0.031      0.065      0.300
 C2   N2 #6      H1     2   40   28    0     113.675      2.622      0.028      0.064      0.342
 H1   N2 #6      C2    28   40    2    0     113.675      2.622      0.001      0.001      0.156
 C10  N2 #6      H1     1   40   28    0     115.330      2.956      0.031      0.055      0.238
 H1   N2 #6      C10   28   40    1    0     115.330      2.956      0.001      0.001      0.091
 C2   C1 #7      C6     2   64   63    1     124.419      1.472      0.012      0.013      0.300
 C6   C1 #7      C2    63   64    2    1     124.419      1.472     -0.012     -0.013      0.300
 C2   C1 #7      C8     2   64   64    1     125.362     -0.071      0.012     -0.001      0.300
 C8   C1 #7      C2    64   64    2    1     125.362     -0.071     -0.015      0.001      0.300
 C6   C1 #7      C8    63   64   64    0     110.219      1.980     -0.012     -0.012      0.206
 C8   C1 #7      C6    64   64   63    0     110.219      1.980     -0.015     -0.002      0.030
 N2   C2 #8      C1    40    2   64    2     114.492     -7.389      0.028     -0.158      0.300
 C1   C2 #8      N2    64    2   40    2     114.492     -7.389      0.012     -0.065      0.300
 N2   C2 #8      C3    40    2    2    0     126.758     -0.072      0.028     -0.002      0.390
 C3   C2 #8      N2     2    2   40    0     126.758     -0.072      0.017     -0.001      0.289
 C1   C2 #8      C3    64    2    2    2     118.750     -4.778      0.012     -0.042      0.300
 C3   C2 #8      C1     2    2   64    2     118.750     -4.778      0.017     -0.060      0.300
 CL1  C3 #9      C2    12    2    2    0     121.334      1.202      0.010      0.015      0.500
 C2   C3 #9      CL1    2    2   12    0     121.334      1.202      0.017      0.015      0.300
 CL1  C3 #9      C4    12    2    3    1     117.098      2.366      0.010      0.029      0.500
 C4   C3 #9      CL1    3    2   12    1     117.098      2.366      0.038      0.068      0.300
 C2   C3 #9      C4     2    2    3    2     121.565     10.268      0.017      0.067      0.155
 C4   C3 #9      C2     3    2    2    2     121.565     10.268      0.038      0.111      0.112
 O1   C4 #10     C3     7    3    2    1     122.251     -0.372      0.005     -0.003      0.794
 C3   C4 #10     O1     2    3    7    1     122.251     -0.372      0.038     -0.008      0.214
 O1   C4 #10     C5     7    3    3    1     119.444      2.420      0.005      0.024      0.866
 C5   C4 #10     O1     3    3    7    1     119.444      2.420      0.059     -0.034     -0.093
 C3   C4 #10     C5     2    3    3    3     118.303      5.064      0.038      0.146      0.300
 C5   C4 #10     C3     3    3    2    3     118.303      5.064      0.059      0.227      0.300
 O2   C5 #11     C4     7    3    3    1     121.201      4.177      0.000      0.002      0.866
 C4   C5 #11     O2     3    3    7    1     121.201      4.177      0.059     -0.058     -0.093
 O2   C5 #11     C6     7    3   63    2     124.946     -1.510      0.000      0.000      0.300
 C6   C5 #11     O2    63    3    7    2     124.946     -1.510      0.015     -0.017      0.300
 C4   C5 #11     C6     3    3   63    3     113.852      1.167      0.059      0.052      0.300
 C6   C5 #11     C4    63    3    3    3     113.852      1.167      0.015      0.013      0.300
 N1   C6 #12     C1    39   63   64    0     106.554     -0.701      0.020     -0.015      0.422
 C1   C6 #12     N1    64   63   39    0     106.554     -0.701     -0.012      0.009      0.409
 N1   C6 #12     C5    39   63    3    1     130.338      4.943      0.020      0.076      0.300
 C5   C6 #12     N1     3   63   39    1     130.338      4.943      0.015      0.055      0.300
 C1   C6 #12     C5    64   63    3    1     123.106     -6.959     -0.012      0.063      0.300
 C5   C6 #12     C1     3   63   64    1     123.106     -6.959      0.015     -0.078      0.300
 S1   C7 #13     N1    15   63   39    0     122.747      4.789      0.005      0.031      0.500
 N1   C7 #13     S1    39   63   15    0     122.747      4.789      0.023      0.083      0.300
 S1   C7 #13     C8    15   63   64    0     128.836     -0.448      0.005     -0.003      0.500
 C8   C7 #13     S1    64   63   15    0     128.836     -0.448      0.003     -0.001      0.300
 N1   C7 #13     C8    39   63   64    0     108.402      1.147      0.023      0.028      0.422
 C8   C7 #13     N1    64   63   39    0     108.402      1.147      0.003      0.004      0.409
 C1   C8 #14     C7    64   64   63    0     105.953     -2.286     -0.015      0.003      0.030
 C7   C8 #14     C1    63   64   64    0     105.953     -2.286      0.003     -0.004      0.206
 C1   C8 #14     C9    64   64    1    0     120.334     -7.727     -0.015      0.089      0.300
 C9   C8 #14     C1     1   64   64    0     120.334     -7.727      0.024     -0.141      0.300
 C7   C8 #14     C9    63   64    1    0     133.692      5.651      0.003      0.013      0.300
 C9   C8 #14     C7     1   64   63    0     133.692      5.651      0.024      0.103      0.300
 C8   C9 #15     C10   64    1    1    0     110.356     -0.708      0.024     -0.013      0.300
 C10  C9 #15     C8     1    1   64    0     110.356     -0.708      0.044     -0.024      0.300
 C8   C9 #15     H2    64    1    5    0     111.486      1.029      0.024      0.019      0.300
 H2   C9 #15     C8     5    1   64    0     111.486      1.029      0.002      0.000      0.100
 C8   C9 #15     H3    64    1    5    0     108.425     -2.032      0.024     -0.037      0.300
 H3   C9 #15     C8     5    1   64    0     108.425     -2.032      0.004     -0.002      0.100
 C10  C9 #15     H2     1    1    5    0     109.593     -0.956      0.044     -0.024      0.227
 H2   C9 #15     C10    5    1    1    0     109.593     -0.956      0.002      0.000      0.070
 C10  C9 #15     H3     1    1    5    0     109.143     -1.406      0.044     -0.035      0.227
 H3   C9 #15     C10    5    1    1    0     109.143     -1.406      0.004     -0.001      0.070
 H2   C9 #15     H3     5    1    5    0     107.766     -1.070      0.002     -0.001      0.115
 H3   C9 #15     H2     5    1    5    0     107.766     -1.070      0.004     -0.001      0.115
 N2   C10 #16    C9    40    1    1    0     112.705      4.027      0.031      0.095      0.300
 C9   C10 #16    N2     1    1   40    0     112.705      4.027      0.044      0.134      0.300
 N2   C10 #16    H4    40    1    5    0     109.353     -0.517      0.031     -0.014      0.335
 H4   C10 #16    N2     5    1   40    0     109.353     -0.517      0.002      0.000      0.023
 N2   C10 #16    H5    40    1    5    0     108.092     -1.778      0.031     -0.047      0.335
 H5   C10 #16    N2     5    1   40    0     108.092     -1.778      0.004      0.000      0.023
 C9   C10 #16    H4     1    1    5    0     109.733     -0.816      0.044     -0.021      0.227
 H4   C10 #16    C9     5    1    1    0     109.733     -0.816      0.002      0.000      0.070
 C9   C10 #16    H5     1    1    5    0     109.421     -1.128      0.044     -0.028      0.227
 H5   C10 #16    C9     5    1    1    0     109.421     -1.128      0.004     -0.001      0.070
 H4   C10 #16    H5     5    1    5    0     107.384     -1.452      0.002     -0.001      0.115
 H5   C10 #16    H4     5    1    5    0     107.384     -1.452      0.004     -0.002      0.115
 N1   C11 #17    H6    39    1    5    0     108.264      1.965      0.005      0.014      0.607
 H6   C11 #17    N1     5    1   39    0     108.264      1.965      0.000      0.000      0.092
 N1   C11 #17    H7    39    1    5    0     111.395      5.096      0.005      0.035      0.607
 H7   C11 #17    N1     5    1   39    0     111.395      5.096     -0.003     -0.004      0.092
 N1   C11 #17    H8    39    1    5    0     108.152      1.853      0.005      0.013      0.607
 H8   C11 #17    N1     5    1   39    0     108.152      1.853      0.000      0.000      0.092
 H6   C11 #17    H7     5    1    5    0     109.026      0.190      0.000      0.000      0.115
 H7   C11 #17    H6     5    1    5    0     109.026      0.190     -0.003      0.000      0.115
 H6   C11 #17    H8     5    1    5    0     110.777      1.941      0.000      0.000      0.115
 H8   C11 #17    H6     5    1    5    0     110.777      1.941      0.000      0.000      0.115
 H7   C11 #17    H8     5    1    5    0     109.228      0.392     -0.003      0.000      0.115
 H8   C11 #17    H7     5    1    5    0     109.228      0.392      0.000      0.000      0.115
 S1   C12 #18    H9    15    1    5    0     110.683      1.074      0.003      0.002      0.255
 H9   C12 #18    S1     5    1   15    0     110.683      1.074      0.000      0.000      0.018
 S1   C12 #18    H10   15    1    5    0     110.450      0.841      0.003      0.002      0.255
 H10  C12 #18    S1     5    1   15    0     110.450      0.841      0.001      0.000      0.018
 S1   C12 #18    H11   15    1    5    0     109.275     -0.334      0.003     -0.001      0.255
 H11  C12 #18    S1     5    1   15    0     109.275     -0.334      0.000      0.000      0.018
 H9   C12 #18    H10    5    1    5    0     109.268      0.432      0.000      0.000      0.115
 H10  C12 #18    H9     5    1    5    0     109.268      0.432      0.001      0.000      0.115
 H9   C12 #18    H11    5    1    5    0     108.541     -0.295      0.000      0.000      0.115
 H11  C12 #18    H9     5    1    5    0     108.541     -0.295      0.000      0.000      0.115
 H10  C12 #18    H11    5    1    5    0     108.573     -0.263      0.001      0.000      0.115
 H11  C12 #18    H10    5    1    5    0     108.573     -0.263      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0412


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C6   N1   C7   C11 #17       63 39 63  1         0.372       0.000      0.012
 C6   N1   C11  C7 #13        63 39  1 63        -0.420       0.000      0.012
 C7   N1   C11  C6 #12        63 39  1 63         0.446       0.000      0.012
 C2   N2   C10  H1 #19         2 40  1 28        31.723      -0.110     -0.005
 C2   N2   H1   C10 #16        2 40 28  1       -29.264      -0.094     -0.005
 C10  N2   H1   C2 #8          1 40 28  2        29.690      -0.097     -0.005
 C2   C1   C6   C8 #14         2 64 63 64        -0.216       0.000      0.040
 C2   C1   C8   C6 #12         2 64 64 63         0.219       0.000      0.040
 C6   C1   C8   C2 #8         63 64 64  2        -0.190       0.000      0.040
 N2   C2   C1   C3 #9         40  2 64  2         0.000       0.000      0.020
 N2   C2   C3   C1 #7         40  2  2 64         0.000       0.000      0.020
 C1   C2   C3   N2 #6         64  2  2 40         0.000       0.000      0.020
 CL1  C3   C2   C4 #10        12  2  2  3        -0.575       0.000      0.020
 CL1  C3   C4   C2 #8         12  2  3  2         0.551       0.000      0.020
 C2   C3   C4   CL1 #1         2  2  3 12        -0.576       0.000      0.020
 O1   C4   C3   C5 #11         7  3  2  3        -0.386       0.000      0.130
 O1   C4   C5   C3 #9          7  3  3  2         0.375       0.000      0.130
 C3   C4   C5   O1 #3          2  3  3  7        -0.371       0.000      0.130
 O2   C5   C4   C6 #12         7  3  3 63        -0.335       0.000      0.130
 O2   C5   C6   C4 #10         7  3 63  3         0.349       0.000      0.130
 C4   C5   C6   O2 #4          3  3 63  7        -0.313       0.000      0.130
 N1   C6   C1   C5 #11        39 63 64  3        -0.384       0.000      0.050
 N1   C6   C5   C1 #7         39 63  3 64         0.483       0.000      0.050
 C1   C6   C5   N1 #5         64 63  3 39        -0.439       0.000      0.050
 S1   C7   N1   C8 #14        15 63 39 64         1.226       0.002      0.050
 S1   C7   C8   N1 #5         15 63 64 39        -1.324       0.002      0.050
 N1   C7   C8   S1 #2         39 63 64 15         1.087       0.001      0.050
 C1   C8   C7   C9 #15        64 64 63  1        -1.254       0.001      0.040
 C1   C8   C9   C7 #13        64 64  1 63         1.397       0.002      0.040
 C7   C8   C9   C1 #7         63 64  1 64        -1.668       0.002      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2869


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C3 #9      C2 #8      N2       12   2   2  40     0      -0.368     0.000   0.000  12.000   0.000
 CL1  C3 #9      C2 #8      C1       12   2   2  64     0     179.621     0.001   0.000  12.000   0.000
 CL1  C3 #9      C4 #10     O1       12   2   3   7     1       0.549     0.000   0.000   2.500   0.000
 CL1  C3 #9      C4 #10     C5       12   2   3   3     1    -179.013     0.001   0.000   2.500   0.000
 S1   C7 #13     N1 #5      C6       15  63  39  63     0    -179.795     0.000   0.000   4.000   0.000
 S1   C7 #13     N1 #5      C11      15  63  39   1     0      -0.267     0.000   0.000   4.000   0.000
 S1   C7 #13     C8 #14     C1       15  63  64  64     0     179.611     0.000   0.000   7.000   0.000
 S1   C7 #13     C8 #14     C9       15  63  64   1     0       1.346     0.004   0.000   7.000   0.000
 O1   C4 #10     C3 #9      C2        7   3   2   2     1     179.901     0.000   0.362   1.978   0.000
 O1   C4 #10     C5 #11     O2        7   3   3   7     1      -0.644    -0.067  -0.260   1.084   0.193
 O1   C4 #10     C5 #11     C6        7   3   3  63     1     179.722     0.000   0.000   0.600   0.000
 O2   C5 #11     C4 #10     C3        7   3   3   2     1     178.930     0.000   0.000   0.600   0.000
 O2   C5 #11     C6 #12     N1        7   3  63  39     1       1.441     0.002   0.000   2.500   0.000
 O2   C5 #11     C6 #12     C1        7   3  63  64     1    -179.135     0.001   0.000   2.500   0.000
 N1   C6 #12     C1 #7      C2       39  63  64   2     0     179.694     0.000   0.000   7.000   0.000
 N1   C6 #12     C1 #7      C8       39  63  64  64     0      -0.076     0.000   0.000   7.000   0.000
 N1   C6 #12     C5 #11     C4       39  63   3   3     1    -178.941     0.001   0.000   2.500   0.000
 N1   C7 #13     S1 #2      C12      39  63  15   1     0    -100.949     1.372   0.000   1.423   0.000
 N1   C7 #13     C8 #14     C1       39  63  64  64     0       1.006     0.002   0.000   7.000   0.000
 N1   C7 #13     C8 #14     C9       39  63  64   1     0    -177.259     0.016   0.000   7.000   0.000
 N2   C2 #8      C1 #7      C6       40   2  64  63     1     179.411     0.000   0.000   1.800   0.000
 N2   C2 #8      C1 #7      C8       40   2  64  64     1      -0.854     0.000   0.000   1.800   0.000
 N2   C2 #8      C3 #9      C4       40   2   2   3     0    -179.694     0.000   0.000  12.000   0.000
 N2   C10 #16    C9 #15     C8       40   1   1  64     0     -41.451     0.065   0.000   0.000   0.300
 N2   C10 #16    C9 #15     H2       40   1   1   5     0    -164.595     0.046   0.000   0.000   0.300
 N2   C10 #16    C9 #15     H3       40   1   1   5     0      77.604     0.059   0.000   0.000   0.300
 C1   C2 #8      N2 #6      C10      64   2  40   1     2     -21.418     0.480   0.000   3.600   0.000
 C1   C2 #8      N2 #6      H1       64   2  40  28     2    -166.379     0.200   0.000   3.600   0.000
 C1   C2 #8      C3 #9      C4       64   2   2   3     0       0.296     0.000   0.000  12.000   0.000
 C1   C6 #12     N1 #5      C7       64  63  39  63     0       0.709     0.001   0.000   4.000   0.000
 C1   C6 #12     N1 #5      C11      64  63  39   1     0    -178.847     0.002   0.000   4.000   0.000
 C1   C6 #12     C5 #11     C4       64  63   3   3     1       0.483     0.000   0.000   2.500   0.000
 C1   C8 #14     C9 #15     C10      64  64   1   1     0      23.171     0.000   0.000   0.000   0.000
 C1   C8 #14     C9 #15     H2       64  64   1   5     0     145.205     0.000   0.000   0.000   0.000
 C1   C8 #14     C9 #15     H3       64  64   1   5     0     -96.319     0.000   0.000   0.000   0.000
 C2   N2 #6      C10 #16    C9        2  40   1   1     0      43.735     0.043   0.000   0.000   0.250
 C2   N2 #6      C10 #16    H4        2  40   1   5     0     166.071     0.032   0.000   0.000   0.250
 C2   N2 #6      C10 #16    H5        2  40   1   5     0     -77.322     0.048   0.000   0.000   0.250
 C2   C1 #7      C6 #12     C5        2  64  63   3     0       0.152     0.000   0.000   7.000   0.000
 C2   C1 #7      C8 #14     C7        2  64  64  63     0     179.653     0.000   0.000   7.000   0.000
 C2   C1 #7      C8 #14     C9        2  64  64   1     0      -1.800     0.007   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C5        2   2   3   3     1       0.340     0.000   0.000   2.500   0.000
 C3   C2 #8      N2 #6      C10       2   2  40   1     0     158.572     0.494   0.000   3.700   0.000
 C3   C2 #8      N2 #6      H1        2   2  40  28     0      13.611    -0.257   0.000   3.756  -0.530
 C3   C2 #8      C1 #7      C6        2   2  64  63     1      -0.580     0.000   0.000   1.800   0.000
 C3   C2 #8      C1 #7      C8        2   2  64  64     1     179.155     0.000   0.000   1.800   0.000
 C3   C4 #10     C5 #11     C6        2   3   3  63     1      -0.704     0.000   0.000   0.600   0.000
 C5   C6 #12     N1 #5      C7        3  63  39  63     0    -179.795     0.000   0.000   4.000   0.000
 C5   C6 #12     N1 #5      C11       3  63  39   1     0       0.649     0.001   0.000   4.000   0.000
 C5   C6 #12     C1 #7      C8        3  63  64  64     0    -179.617     0.000   0.000   7.000   0.000
 C6   N1 #5      C7 #13     C8       63  39  63  64     0      -1.087     0.001   0.000   4.000   0.000
 C6   N1 #5      C11 #17    H6       63  39   1   5     0      58.038     0.000   0.000   0.000  -0.113
 C6   N1 #5      C11 #17    H7       63  39   1   5     0     177.906     0.000   0.000   0.000  -0.113
 C6   N1 #5      C11 #17    H8       63  39   1   5     0     -62.049     0.000   0.000   0.000  -0.113
 C6   C1 #7      C8 #14     C7       63  64  64  63     0      -0.580     0.001   0.000   7.000   0.000
 C6   C1 #7      C8 #14     C9       63  64  64   1     0     177.967     0.009   0.000   7.000   0.000
 C7   S1 #2      C12 #18    H9       63  15   1   5     0     -61.662     0.001   0.000   0.000   0.400
 C7   S1 #2      C12 #18    H10      63  15   1   5     0      59.483     0.000   0.000   0.000   0.400
 C7   S1 #2      C12 #18    H11      63  15   1   5     0     178.859     0.000   0.000   0.000   0.400
 C7   N1 #5      C11 #17    H6       63  39   1   5     0    -121.429    -0.113   0.000   0.000  -0.113
 C7   N1 #5      C11 #17    H7       63  39   1   5     0      -1.561    -0.113   0.000   0.000  -0.113
 C7   N1 #5      C11 #17    H8       63  39   1   5     0     118.484    -0.113   0.000   0.000  -0.113
 C7   C8 #14     C9 #15     C10      63  64   1   1     0    -158.762     0.000   0.000   0.000   0.000
 C7   C8 #14     C9 #15     H2       63  64   1   5     0     -36.727     0.000   0.000   0.000   0.000
 C7   C8 #14     C9 #15     H3       63  64   1   5     0      81.748     0.000   0.000   0.000   0.000
 C8   C7 #13     S1 #2      C12      64  63  15   1     0      80.625     1.385   0.000   1.423   0.000
 C8   C7 #13     N1 #5      C11      64  63  39   1     0     178.441     0.003   0.000   4.000   0.000
 C8   C9 #15     C10 #16    H4       64   1   1   5     0    -163.572     0.052   0.000   0.000   0.300
 C8   C9 #15     C10 #16    H5       64   1   1   5     0      78.845     0.067   0.000   0.000   0.300
 C9   C10 #16    N2 #6      H1        1   1  40  28     0    -171.838     0.011   0.000   0.000   0.250
 H1   N2 #6      C10 #16    H4       28  40   1   5     0     -49.503    -0.041   0.000  -0.097   0.203
 H1   N2 #6      C10 #16    H5       28  40   1   5     0      67.105    -0.075   0.000  -0.097   0.203
 H2   C9 #15     C10 #16    H4        5   1   1   5     0      73.284    -1.052   0.284  -1.386   0.314
 H2   C9 #15     C10 #16    H5        5   1   1   5     0     -44.299    -0.382   0.284  -1.386   0.314
 H3   C9 #15     C10 #16    H4        5   1   1   5     0     -44.518    -0.389   0.284  -1.386   0.314
 H3   C9 #15     C10 #16    H5        5   1   1   5     0    -162.100    -0.060   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.7461


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    75.214    22.590    56.702   -34.112    50.205     2.419

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      CL1 #1      2.991    1.195    2.503   -1.308    6.535  3.845  0.128 
 O2 #4      O1 #3       2.785    0.481    1.145   -0.664   28.546  3.493  0.076 
 N1 #5      O2 #4       3.035    0.374    0.936   -0.563   -2.191  3.776  0.068 
 N2 #6      CL1 #1      3.107    1.308    2.732   -1.424    9.599  3.995  0.139 
 N2 #6      N1 #5       4.543   -0.045    0.011   -0.056   -2.991  3.938  0.072 
 C1 #7      CL1 #1      4.004   -0.131    0.210   -0.341    0.396  4.142  0.136 
 C1 #7      S1 #2       3.932   -0.075    0.394   -0.469    0.823  4.286  0.134 
 C1 #7      O1 #3       4.049   -0.058    0.040   -0.098    2.124  3.916  0.061 
 C1 #7      O2 #4       3.594   -0.035    0.178   -0.213    1.792  3.916  0.061 
 C2 #8      O1 #3       3.606   -0.037    0.171   -0.208   -5.669  3.916  0.061 
 C2 #8      O2 #4       4.177   -0.053    0.026   -0.080   -6.538  3.916  0.061 
 C2 #8      N1 #5       3.581    0.031    0.361   -0.330    0.477  4.095  0.069 
 C3 #9      O2 #4       3.743   -0.056    0.108   -0.163   -5.779  3.916  0.061 
 C3 #9      N1 #5       4.189   -0.067    0.051   -0.119    0.576  4.095  0.069 
 C4 #10     N1 #5       3.856   -0.067    0.106   -0.173    1.686  3.984  0.070 
 C4 #10     N2 #6       3.825   -0.068    0.101   -0.169  -31.037  3.938  0.070 
 C4 #10     C1 #7       2.823    2.787    4.264   -1.477   -2.216  4.095  0.067 
 C5 #11     CL1 #1      4.195   -0.129    0.083   -0.212   -5.380  4.038  0.136 
 C5 #11     N2 #6       4.340   -0.054    0.020   -0.074  -43.057  3.938  0.070 
 C5 #11     C2 #8       2.955    1.683    2.787   -1.104    7.927  4.095  0.067 
 C6 #12     CL1 #1      4.574   -0.105    0.038   -0.142    2.379  4.142  0.136 
 C6 #12     S1 #2       3.922   -0.071    0.406   -0.477    4.243  4.286  0.134 
 C6 #12     O1 #3       3.626   -0.041    0.160   -0.201    9.137  3.916  0.061 
 C6 #12     N2 #6       3.667   -0.023    0.238   -0.262   13.778  4.055  0.068 
 C6 #12     C3 #9       2.844    3.332    4.990   -1.658   -3.144  4.193  0.068 
 C7 #13     O2 #4       4.349   -0.046    0.016   -0.061    4.114  3.916  0.061 
 C7 #13     N2 #6       4.157   -0.066    0.049   -0.115    6.558  4.055  0.068 
 C7 #13     C2 #8       3.602    0.074    0.439   -0.365   -0.952  4.193  0.068 
 C7 #13     C3 #9       4.584   -0.054    0.021   -0.076   -1.058  4.193  0.068 
 C7 #13     C4 #10      4.682   -0.044    0.012   -0.055   -3.727  4.095  0.067 
 C7 #13     C5 #11      3.666   -0.010    0.266   -0.275   -4.197  4.095  0.067 
 C8 #14     N2 #6       2.817    2.604    4.029   -1.425   13.664  4.055  0.068 
 C8 #14     C3 #9       3.706    0.011    0.314   -0.303   -1.853  4.193  0.068 
 C8 #14     C4 #10      4.218   -0.065    0.046   -0.110   -7.825  4.095  0.067 
 C8 #14     C5 #11      3.647   -0.002    0.283   -0.285   -7.988  4.095  0.067 
 C9 #15     S1 #2       3.512    0.276    1.070   -0.794   -3.619  4.180  0.128 
 C9 #15     N1 #5       3.722   -0.057    0.153   -0.210    0.569  3.961  0.070 
 C9 #15     C2 #8       2.983    1.407    2.407   -1.000    2.170  4.075  0.067 
 C9 #15     C3 #9       4.330   -0.059    0.030   -0.089    2.119  4.075  0.067 
 C9 #15     C6 #12      3.676   -0.020    0.241   -0.261   -2.863  4.075  0.067 
 C10 #16    CL1 #1      4.532   -0.095    0.028   -0.123   -3.745  4.017  0.136 
 C10 #16    S1 #2       4.949   -0.070    0.014   -0.084   -7.012  4.180  0.128 
 C10 #16    C1 #7       2.804    2.826    4.312   -1.486   -1.482  4.075  0.067 
 C10 #16    C3 #9       3.764   -0.043    0.180   -0.223    3.721  4.075  0.067 
 C10 #16    C6 #12      4.147   -0.065    0.053   -0.119   -6.909  4.075  0.067 
 C10 #16    C7 #13      3.839   -0.055    0.141   -0.196   -2.260  4.075  0.067 
 C11 #17    S1 #2       3.235    1.291    2.641   -1.350   -5.543  4.180  0.128 
 C11 #17    O2 #4       2.994    0.404    0.974   -0.571  -15.894  3.747  0.067 
 C11 #17    C1 #7       3.598    0.012    0.311   -0.299   -0.803  4.075  0.067 
 C11 #17    C5 #11      3.110    0.547    1.197   -0.650   13.193  3.961  0.068 
 C11 #17    C8 #14      3.658   -0.014    0.255   -0.269   -3.107  4.075  0.067 
 C12 #18    N1 #5       3.633   -0.039    0.207   -0.246    0.740  3.961  0.070 
 C12 #18    C1 #7       4.576   -0.047    0.015   -0.062   -0.760  4.075  0.067 
 C12 #18    C6 #12      4.656   -0.044    0.012   -0.055   -3.840  4.075  0.067 
 C12 #18    C8 #14      3.499    0.074    0.433   -0.359   -2.922  4.075  0.067 
 C12 #18    C9 #15      3.969   -0.067    0.061   -0.129    3.440  3.938  0.068 
 C12 #18    C11 #17     4.092   -0.064    0.041   -0.105    4.713  3.938  0.068 
 H1 #19     CL1 #1      2.663   -0.032    0.035   -0.068   -6.855  2.681  0.032 
 H1 #19     C1 #7       3.262   -0.029    0.054   -0.083   -1.384  3.403  0.031 
 H1 #19     C3 #9       2.630    0.322    0.654   -0.333    5.739  3.403  0.031 
 H1 #19     C9 #15      3.438   -0.030    0.018   -0.048    5.169  3.276  0.033 
 H2 #20     S1 #2       3.292    0.103    0.385   -0.281    0.000  3.929  0.044 
 H2 #20     N2 #6       3.439   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H2 #20     C1 #7       3.362    0.002    0.110   -0.108    0.000  3.793  0.025 
 H2 #20     C2 #8       3.943   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H2 #20     C7 #13      2.918    0.270    0.540   -0.269    0.000  3.793  0.025 
 H2 #20     C12 #18     3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H3 #21     S1 #2       3.786   -0.042    0.071   -0.113    0.000  3.929  0.044 
 H3 #21     N2 #6       2.913    0.118    0.338   -0.220    0.000  3.563  0.030 
 H3 #21     C1 #7       3.053    0.131    0.332   -0.201    0.000  3.793  0.025 
 H3 #21     C2 #8       3.446   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H3 #21     C7 #13      3.096    0.101    0.285   -0.184    0.000  3.793  0.025 
 H4 #22     C1 #7       3.817   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H4 #22     C2 #8       3.391   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H4 #22     C8 #14      3.428   -0.008    0.087   -0.095    0.000  3.793  0.025 
 H4 #22     H1 #19      2.421    0.016    0.123   -0.107    0.000  2.792  0.021 
 H4 #22     H2 #20      2.599    0.009    0.112   -0.103    0.000  2.970  0.022 
 H4 #22     H3 #21      2.412    0.097    0.264   -0.167    0.000  2.970  0.022 
 H5 #23     C1 #7       3.159    0.066    0.227   -0.161    0.000  3.793  0.025 
 H5 #23     C2 #8       2.910    0.280    0.554   -0.274    0.000  3.793  0.025 
 H5 #23     C3 #9       4.041   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H5 #23     C8 #14      2.899    0.296    0.576   -0.280    0.000  3.793  0.025 
 H5 #23     H1 #19      2.504   -0.004    0.082   -0.086    0.000  2.792  0.021 
 H5 #23     H2 #20      2.413    0.097    0.263   -0.166    0.000  2.970  0.022 
 H5 #23     H3 #21      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H6 #24     S1 #2       3.977   -0.044    0.038   -0.082    0.000  3.929  0.044 
 H6 #24     O2 #4       2.734    0.095    0.332   -0.236    0.000  3.280  0.036 
 H6 #24     C1 #7       3.957   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H6 #24     C5 #11      3.055    0.058    0.227   -0.169    0.000  3.633  0.027 
 H6 #24     C6 #12      2.765    0.546    0.925   -0.379    0.000  3.793  0.025 
 H6 #24     C7 #13      3.234    0.035    0.174   -0.139    0.000  3.793  0.025 
 H7 #25     S1 #2       2.735    1.672    2.594   -0.923    0.000  3.929  0.044 
 H7 #25     C6 #12      3.392   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H7 #25     C7 #13      2.702    0.717    1.157   -0.440    0.000  3.793  0.025 
 H7 #25     C8 #14      4.019   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H7 #25     C12 #18     3.634   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H8 #26     S1 #2       3.941   -0.044    0.043   -0.087    0.000  3.929  0.044 
 H8 #26     O2 #4       2.766    0.071    0.289   -0.219    0.000  3.280  0.036 
 H8 #26     C1 #7       3.979   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H8 #26     C5 #11      3.099    0.039    0.193   -0.155    0.000  3.633  0.027 
 H8 #26     C6 #12      2.790    0.490    0.849   -0.358    0.000  3.793  0.025 
 H8 #26     C7 #13      3.217    0.041    0.185   -0.144    0.000  3.793  0.025 
 H9 #27     C7 #13      2.927    0.259    0.522   -0.264    0.000  3.793  0.025 
 H9 #27     C8 #14      3.260    0.027    0.158   -0.132    0.000  3.793  0.025 
 H9 #27     C9 #15      3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H9 #27     H2 #20      2.631    0.002    0.097   -0.095    0.000  2.970  0.022 
 H10 #28    N1 #5       3.427   -0.024    0.059   -0.083    0.000  3.633  0.028 
 H10 #28    C7 #13      2.903    0.290    0.568   -0.278    0.000  3.793  0.025 
 H10 #28    C8 #14      3.770   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H10 #28    C11 #17     3.688   -0.027    0.021   -0.048    0.000  3.599  0.028 
 H11 #29    C7 #13      3.695   -0.024    0.034   -0.058    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VAWDUS

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4        32
 O4 #5        32    O5 #6        32    N1 #7        67    N2 #8        45
 C1 #9         3    C2 #10        2    C3 #11        2    C4 #12        1
 C5 #13        1    C6 #14        1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    O1 #2       OPO    O2 #3       OP     O3 #4       OXN 
 O4 #5       O2N    O5 #6       O2N    N1 #7       N2OX   N2 #8       NO2 
 C1 #9       C=N    C2 #10      C=C    C3 #11      C=C    C4 #12      CR  
 C5 #13      CR     C6 #14      CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HNOX
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.078    O1 #2     -0.551    O2 #3     -0.700    O3 #4     -0.633
 O4 #5     -0.520    O5 #6     -0.520    N1 #7      0.337    N2 #8      0.836
 C1 #9     -0.117    C2 #10    -0.124    C3 #11     0.066    C4 #12     0.138
 C5 #13     0.138    C6 #14     0.280    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.292
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    O5 #6      0.000    N1 #7      0.000    N2 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -19.81119
 
 Bond Stretching          0.73653
 Angle Bending           13.44499
 Out-of-Plane Bending     0.02863
 Stretch-Bend            -0.35773
 Bond Torsion
     Rotatable Bonds      4.13949
     Ring Bonds           0.90025
     Total Torsion        5.03975
 Nonbonded
     vdW Repulsion       29.23974
     vdW Attraction     -19.95450
     Net vdW              9.28524
 Electrostatic          -47.98860
 
     RMS gradient =  8.72E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25    6     0      1.612    1.630   -0.018     0.122     5.243
 P1 #1      O2 #3         25   32     0      1.498    1.510   -0.012     0.086     8.296
 P1 #1      C1 #9         25    3     0      1.777    1.792   -0.015     0.054     3.164
 P1 #1      C4 #12        25    1     0      1.788    1.810   -0.022     0.106     2.980
 O1 #2      C6 #14         6    1     0      1.416    1.418   -0.002     0.001     5.047
 O3 #4      N1 #7         32   67     0      1.270    1.269    0.001     0.001     7.926
 O4 #5      N2 #8         32   45     0      1.236    1.233    0.003     0.005     9.420
 O5 #6      N2 #8         32   45     0      1.236    1.233    0.003     0.006     9.420
 N1 #7      C1 #9         67    3     0      1.311    1.304    0.007     0.028     8.217
 N1 #7      H9 #23        67   23     0      1.022    1.019    0.003     0.004     6.610
 N2 #8      C3 #11        45    2     0      1.443    1.430    0.013     0.058     4.725
 C1 #9      C2 #10         3    2     1      1.491    1.468    0.023     0.172     4.565
 C2 #10     C3 #11         2    2     0      1.340    1.333    0.007     0.029     9.505
 C2 #10     C5 #13         2    1     0      1.495    1.482    0.013     0.052     4.539
 C3 #11     C4 #12         2    1     0      1.477    1.482   -0.005     0.007     4.539
 C4 #12     H4 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #12     H5 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #13     H1 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #13     H2 #16         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #13     H3 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H6 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #14     H7 #21         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #14     H8 #22         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.7365


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     115.775    109.688      6.087      1.167      1.501
 O1   P1 #1      C1     6   25    3    0     110.909    103.026      7.883      1.644      1.277
 O1   P1 #1      C4     6   25    1    0     102.844     98.288      4.556      0.614      1.394
 O2   P1 #1      C1    32   25    3    0     117.213    109.307      7.906      1.507      1.164
 O2   P1 #1      C4    32   25    1    0     112.223    107.891      4.332      0.473      1.186
 C1   P1 #1      C4     3   25    1    0      94.996     91.423      3.573      0.346      1.268
 P1   O1 #2      C6    25    6    1    0     117.515    115.581      1.934      0.089      1.095
 O3   N1 #7      C1    32   67    3    0     118.950    120.945     -1.995      0.114      1.290
 O3   N1 #7      H9    32   67   23    0     115.717    120.000     -4.283      0.333      0.805
 C1   N1 #7      H9     3   67   23    0     125.331    128.000     -2.669      0.090      0.567
 O4   N2 #8      O5    32   45   32    0     125.460    128.036     -2.576      0.217      1.467
 O4   N2 #8      C3    32   45    2    0     116.601    118.082     -1.481      0.063      1.294
 O5   N2 #8      C3    32   45    2    0     117.921    118.082     -0.161      0.001      1.294
 P1   C1 #9      N1    25    3   67    0     129.375    131.520     -2.145      0.068      0.661
 P1   C1 #9      C2    25    3    2    1     109.993    109.794      0.199      0.001      0.853
 N1   C1 #9      C2    67    3    2    1     120.629    117.597      3.032      0.202      1.022
 C1   C2 #10     C3     3    2    2    1     108.485    111.297     -2.812      0.096      0.545
 C1   C2 #10     C5     3    2    1    1     121.083    116.104      4.979      0.366      0.698
 C3   C2 #10     C5     2    2    1    0     130.399    122.141      8.258      0.947      0.672
 N2   C3 #11     C2    45    2    2    0     121.409    109.231     12.178      3.552      1.194
 N2   C3 #11     C4    45    2    1    0     115.345    109.921      5.424      0.696      1.121
 C2   C3 #11     C4     2    2    1    0     123.235    122.141      1.094      0.018      0.672
 P1   C4 #12     C3    25    1    2    0     102.683    106.815     -4.132      0.344      0.893
 P1   C4 #12     H4    25    1    5    0     111.042    109.486      1.556      0.026      0.487
 P1   C4 #12     H5    25    1    5    0     110.219    109.486      0.733      0.006      0.487
 C3   C4 #12     H4     2    1    5    0     111.863    110.292      1.571      0.034      0.632
 C3   C4 #12     H5     2    1    5    0     111.877    110.292      1.585      0.034      0.632
 H4   C4 #12     H5     5    1    5    0     109.053    108.836      0.217      0.001      0.516
 C2   C5 #13     H1     2    1    5    0     113.233    110.292      2.941      0.117      0.632
 C2   C5 #13     H2     2    1    5    0     110.551    110.292      0.259      0.001      0.632
 C2   C5 #13     H3     2    1    5    0     110.265    110.292     -0.027      0.000      0.632
 H1   C5 #13     H2     5    1    5    0     105.753    108.836     -3.083      0.110      0.516
 H1   C5 #13     H3     5    1    5    0     108.411    108.836     -0.425      0.002      0.516
 H2   C5 #13     H3     5    1    5    0     108.426    108.836     -0.410      0.002      0.516
 O1   C6 #14     H6     6    1    5    0     111.438    108.577      2.861      0.137      0.781
 O1   C6 #14     H7     6    1    5    0     109.391    108.577      0.814      0.011      0.781
 O1   C6 #14     H8     6    1    5    0     108.521    108.577     -0.056      0.000      0.781
 H6   C6 #14     H7     5    1    5    0     110.050    108.836      1.214      0.017      0.516
 H6   C6 #14     H8     5    1    5    0     108.720    108.836     -0.116      0.000      0.516
 H7   C6 #14     H8     5    1    5    0     108.661    108.836     -0.175      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.4450


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2     6   25   32    0     115.775      6.087     -0.018     -0.081      0.300
 O2   P1 #1      O1    32   25    6    0     115.775      6.087     -0.012     -0.054      0.300
 O1   P1 #1      C1     6   25    3    0     110.909      7.883     -0.018     -0.105      0.300
 C1   P1 #1      O1     3   25    6    0     110.909      7.883     -0.015     -0.090      0.300
 O1   P1 #1      C4     6   25    1    0     102.844      4.556     -0.018     -0.061      0.300
 C4   P1 #1      O1     1   25    6    0     102.844      4.556     -0.022     -0.075      0.300
 O2   P1 #1      C1    32   25    3    0     117.213      7.906     -0.012     -0.071      0.300
 C1   P1 #1      O2     3   25   32    0     117.213      7.906     -0.015     -0.090      0.300
 O2   P1 #1      C4    32   25    1    0     112.223      4.332     -0.012     -0.039      0.300
 C4   P1 #1      O2     1   25   32    0     112.223      4.332     -0.022     -0.071      0.300
 C1   P1 #1      C4     3   25    1    0      94.996      3.573     -0.015     -0.041      0.300
 C4   P1 #1      C1     1   25    3    0      94.996      3.573     -0.022     -0.059      0.300
 P1   O1 #2      C6    25    6    1    0     117.515      1.934     -0.018     -0.043      0.500
 C6   O1 #2      P1     1    6   25    0     117.515      1.934     -0.002     -0.003      0.300
 O3   N1 #7      C1    32   67    3    0     118.950     -1.995      0.001     -0.002      0.300
 C1   N1 #7      O3     3   67   32    0     118.950     -1.995      0.007     -0.010      0.300
 O3   N1 #7      H9    32   67   23    0     115.717     -4.283      0.001     -0.003      0.300
 H9   N1 #7      O3    23   67   32    0     115.717     -4.283      0.003     -0.003      0.100
 C1   N1 #7      H9     3   67   23    0     125.331     -2.669      0.007     -0.014      0.300
 H9   N1 #7      C1    23   67    3    0     125.331     -2.669      0.003     -0.002      0.100
 O4   N2 #8      O5    32   45   32    0     125.460     -2.576      0.003     -0.005      0.300
 O5   N2 #8      O4    32   45   32    0     125.460     -2.576      0.003     -0.006      0.300
 O4   N2 #8      C3    32   45    2    0     116.601     -1.481      0.003     -0.003      0.300
 C3   N2 #8      O4     2   45   32    0     116.601     -1.481      0.013     -0.015      0.300
 O5   N2 #8      C3    32   45    2    0     117.921     -0.161      0.003      0.000      0.300
 C3   N2 #8      O5     2   45   32    0     117.921     -0.161      0.013     -0.002      0.300
 P1   C1 #9      N1    25    3   67    0     129.375     -2.145     -0.015      0.041      0.500
 N1   C1 #9      P1    67    3   25    0     129.375     -2.145      0.007     -0.011      0.300
 P1   C1 #9      C2    25    3    2    1     109.993      0.199     -0.015     -0.004      0.500
 C2   C1 #9      P1     2    3   25    1     109.993      0.199      0.023      0.004      0.300
 N1   C1 #9      C2    67    3    2    1     120.629      3.032      0.007      0.016      0.300
 C2   C1 #9      N1     2    3   67    1     120.629      3.032      0.023      0.054      0.300
 C1   C2 #10     C3     3    2    2    2     108.485     -2.812      0.023     -0.019      0.112
 C3   C2 #10     C1     2    2    3    2     108.485     -2.812      0.007     -0.007      0.155
 C1   C2 #10     C5     3    2    1    2     121.083      4.979      0.023      0.086      0.292
 C5   C2 #10     C1     1    2    3    2     121.083      4.979      0.013      0.039      0.244
 C3   C2 #10     C5     2    2    1    0     130.399      8.258      0.007      0.028      0.207
 C5   C2 #10     C3     1    2    2    0     130.399      8.258      0.013      0.054      0.203
 N2   C3 #11     C2    45    2    2    0     121.409     12.178      0.013      0.122      0.300
 C2   C3 #11     N2     2    2   45    0     121.409     12.178      0.007      0.061      0.300
 N2   C3 #11     C4    45    2    1    0     115.345      5.424      0.013      0.054      0.300
 C4   C3 #11     N2     1    2   45    0     115.345      5.424     -0.005     -0.019      0.300
 C2   C3 #11     C4     2    2    1    0     123.235      1.094      0.007      0.004      0.207
 C4   C3 #11     C2     1    2    2    0     123.235      1.094     -0.005     -0.003      0.203
 P1   C4 #12     C3    25    1    2    0     102.683     -4.132     -0.022      0.113      0.500
 C3   C4 #12     P1     2    1   25    0     102.683     -4.132     -0.005      0.015      0.300
 P1   C4 #12     H4    25    1    5    0     111.042      1.556     -0.022     -0.030      0.350
 H4   C4 #12     P1     5    1   25    0     111.042      1.556      0.001      0.000      0.050
 P1   C4 #12     H5    25    1    5    0     110.219      0.733     -0.022     -0.014      0.350
 H5   C4 #12     P1     5    1   25    0     110.219      0.733      0.002      0.000      0.050
 C3   C4 #12     H4     2    1    5    0     111.863      1.571     -0.005     -0.004      0.234
 H4   C4 #12     C3     5    1    2    0     111.863      1.571      0.001      0.000      0.088
 C3   C4 #12     H5     2    1    5    0     111.877      1.585     -0.005     -0.004      0.234
 H5   C4 #12     C3     5    1    2    0     111.877      1.585      0.002      0.001      0.088
 H4   C4 #12     H5     5    1    5    0     109.053      0.217      0.001      0.000      0.115
 H5   C4 #12     H4     5    1    5    0     109.053      0.217      0.002      0.000      0.115
 C2   C5 #13     H1     2    1    5    0     113.233      2.941      0.013      0.022      0.234
 H1   C5 #13     C2     5    1    2    0     113.233      2.941      0.000      0.000      0.088
 C2   C5 #13     H2     2    1    5    0     110.551      0.259      0.013      0.002      0.234
 H2   C5 #13     C2     5    1    2    0     110.551      0.259      0.002      0.000      0.088
 C2   C5 #13     H3     2    1    5    0     110.265     -0.027      0.013      0.000      0.234
 H3   C5 #13     C2     5    1    2    0     110.265     -0.027      0.001      0.000      0.088
 H1   C5 #13     H2     5    1    5    0     105.753     -3.083      0.000      0.000      0.115
 H2   C5 #13     H1     5    1    5    0     105.753     -3.083      0.002     -0.002      0.115
 H1   C5 #13     H3     5    1    5    0     108.411     -0.425      0.000      0.000      0.115
 H3   C5 #13     H1     5    1    5    0     108.411     -0.425      0.001      0.000      0.115
 H2   C5 #13     H3     5    1    5    0     108.426     -0.410      0.002      0.000      0.115
 H3   C5 #13     H2     5    1    5    0     108.426     -0.410      0.001      0.000      0.115
 O1   C6 #14     H6     6    1    5    0     111.438      2.861     -0.002     -0.005      0.436
 H6   C6 #14     O1     5    1    6    0     111.438      2.861      0.000      0.000      0.013
 O1   C6 #14     H7     6    1    5    0     109.391      0.814     -0.002     -0.002      0.436
 H7   C6 #14     O1     5    1    6    0     109.391      0.814     -0.001      0.000      0.013
 O1   C6 #14     H8     6    1    5    0     108.521     -0.056     -0.002      0.000      0.436
 H8   C6 #14     O1     5    1    6    0     108.521     -0.056      0.000      0.000      0.013
 H6   C6 #14     H7     5    1    5    0     110.050      1.214      0.000      0.000      0.115
 H7   C6 #14     H6     5    1    5    0     110.050      1.214     -0.001      0.000      0.115
 H6   C6 #14     H8     5    1    5    0     108.720     -0.116      0.000      0.000      0.115
 H8   C6 #14     H6     5    1    5    0     108.720     -0.116      0.000      0.000      0.115
 H7   C6 #14     H8     5    1    5    0     108.661     -0.175     -0.001      0.000      0.115
 H8   C6 #14     H7     5    1    5    0     108.661     -0.175      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3577


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   N1   C1   H9 #23        32 67  3 23        -0.425       0.000      0.070
 O3   N1   H9   C1 #9         32 67 23  3         0.413       0.000      0.070
 C1   N1   H9   O3 #4          3 67 23 32        -0.456       0.000      0.070
 O4   N2   O5   C3 #11        32 45 32  2         1.437       0.007      0.150
 O4   N2   C3   O5 #6         32 45  2 32        -1.309       0.006      0.150
 O5   N2   C3   O4 #5         32 45  2 32         1.324       0.006      0.150
 P1   C1   N1   C2 #10        25  3 67  2        -0.618       0.001      0.130
 P1   C1   C2   N1 #7         25  3  2 67         0.508       0.001      0.130
 N1   C1   C2   P1 #1         67  3  2 25        -0.555       0.001      0.130
 C1   C2   C3   C5 #13         3  2  2  1        -1.598       0.001      0.026
 C1   C2   C5   C3 #11         3  2  1  2         1.770       0.002      0.026
 C3   C2   C5   C1 #9          2  2  1  3        -1.990       0.002      0.026
 N2   C3   C2   C4 #12        45  2  2  1         1.039       0.000      0.020
 N2   C3   C4   C2 #10        45  2  1  2        -0.981       0.000      0.020
 C2   C3   C4   N2 #8          2  2  1 45         1.060       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0286


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   O1 #2      C6 #14     H6       25   6   1   5     0     -31.739     0.028   0.000   0.000   0.061
 P1   O1 #2      C6 #14     H7       25   6   1   5     0      90.177     0.031   0.000   0.000   0.061
 P1   O1 #2      C6 #14     H8       25   6   1   5     0    -151.420     0.028   0.000   0.000   0.061
 P1   C1 #9      N1 #7      O3       25   3  67  32     0      -2.112     0.016   0.000  12.000   0.000
 P1   C1 #9      N1 #7      H9       25   3  67  23     0     178.410     0.009   0.000  12.000   0.000
 P1   C1 #9      C2 #10     C3       25   3   2   2     1       4.243     0.014   0.000   2.500   0.000
 P1   C1 #9      C2 #10     C5       25   3   2   1     1    -177.623     0.004   0.000   2.500   0.000
 P1   C4 #12     C3 #11     N2       25   1   2  45     0     172.586     0.000   0.000   0.000   0.000
 P1   C4 #12     C3 #11     C2       25   1   2   2     5      -6.241    -0.633   0.000   0.000  -0.650
 O1   P1 #1      C1 #9      N1        6  25   3  67     0      68.018     0.000   0.000   0.000   0.000
 O1   P1 #1      C1 #9      C2        6  25   3   2     2    -112.639     0.000   0.000   0.000   0.000
 O1   P1 #1      C4 #12     C3        6  25   1   2     0     119.674     0.300   0.000   0.000   0.300
 O1   P1 #1      C4 #12     H4        6  25   1   5     0      -0.032     0.495   0.000   0.000   0.495
 O1   P1 #1      C4 #12     H5        6  25   1   5     0    -120.992     0.495   0.000   0.000   0.495
 O2   P1 #1      O1 #2      C6       32  25   6   1     0      54.788     1.571   1.205   0.914   0.612
 O2   P1 #1      C1 #9      N1       32  25   3  67     0     -68.026     0.000   0.000   0.000   0.000
 O2   P1 #1      C1 #9      C2       32  25   3   2     2     111.316     0.000   0.000   0.000   0.000
 O2   P1 #1      C4 #12     C3       32  25   1   2     0    -115.232     0.295   0.000   0.000   0.300
 O2   P1 #1      C4 #12     H4       32  25   1   5     0     125.062     0.123   0.000  -0.130   0.214
 O2   P1 #1      C4 #12     H5       32  25   1   5     0       4.103     0.211   0.000  -0.130   0.214
 O3   N1 #7      C1 #9      C2       32  67   3   2     0     178.606     0.007   0.000  12.000   0.000
 O4   N2 #8      C3 #11     C2       32  45   2   2     0    -141.468     0.858   0.000   2.212   0.000
 O4   N2 #8      C3 #11     C4       32  45   2   1     0      39.681     0.897   0.000   2.200   0.000
 O5   N2 #8      C3 #11     C2       32  45   2   2     0      40.013     0.914   0.000   2.212   0.000
 O5   N2 #8      C3 #11     C4       32  45   2   1     0    -138.838     0.953   0.000   2.200   0.000
 N1   C1 #9      P1 #1      C4       67   3  25   1     0     173.818     0.000   0.000   0.000   0.000
 N1   C1 #9      C2 #10     C3       67   3   2   2     1    -176.348     0.010   0.000   2.500   0.000
 N1   C1 #9      C2 #10     C5       67   3   2   1     1       1.786     0.002   0.000   2.500   0.000
 N2   C3 #11     C2 #10     C1       45   2   2   3     0    -177.253     0.028   0.000  12.000   0.000
 N2   C3 #11     C2 #10     C5       45   2   2   1     0       4.846     0.086   0.000  12.000   0.000
 N2   C3 #11     C4 #12     H4       45   2   1   5     0     -68.279     0.000   0.000   0.000   0.000
 N2   C3 #11     C4 #12     H5       45   2   1   5     0      54.415     0.000   0.000   0.000   0.000
 C1   P1 #1      O1 #2      C6        3  25   6   1     0     -81.940     0.192   0.000   0.000   0.650
 C1   P1 #1      C4 #12     C3        3  25   1   2     5       6.882     0.243   0.000   0.000   0.251
 C1   P1 #1      C4 #12     H4        3  25   1   5     0    -112.824     0.290   0.000   0.000   0.300
 C1   P1 #1      C4 #12     H5        3  25   1   5     0     126.216     0.292   0.000   0.000   0.300
 C1   C2 #10     C3 #11     C4        3   2   2   1     5       1.505     0.008   0.000  12.000   0.000
 C1   C2 #10     C5 #13     H1        3   2   1   5     2    -164.891    -0.016   0.000   0.000  -0.108
 C1   C2 #10     C5 #13     H2        3   2   1   5     2     -46.435    -0.013   0.000   0.000  -0.108
 C1   C2 #10     C5 #13     H3        3   2   1   5     2      73.449    -0.013   0.000   0.000  -0.108
 C2   C1 #9      P1 #1      C4        2   3  25   1     2      -6.839     0.000   0.000   0.000   0.000
 C2   C1 #9      N1 #7      H9        2   3  67  23     0      -0.873     0.003   0.000  12.000   0.000
 C2   C3 #11     C4 #12     H4        2   2   1   5     0     112.894    -0.712   0.501  -0.410  -0.535
 C2   C3 #11     C4 #12     H5        2   2   1   5     0    -124.412    -0.698   0.501  -0.410  -0.535
 C3   C2 #10     C5 #13     H1        2   2   1   5     0      12.785    -0.003   0.501  -0.410  -0.535
 C3   C2 #10     C5 #13     H2        2   2   1   5     0     131.241    -0.636   0.501  -0.410  -0.535
 C3   C2 #10     C5 #13     H3        2   2   1   5     0    -108.875    -0.689   0.501  -0.410  -0.535
 C4   P1 #1      O1 #2      C6        1  25   6   1     0     177.532     0.001  -1.704  -0.452   0.556
 C4   C3 #11     C2 #10     C5        1   2   2   1     0    -176.396     0.047  -0.403  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.0397


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -34.564     9.285    29.240   -19.954   -47.989     4.139

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      P1 #1       3.065    0.372    1.287   -0.915  -54.576  3.679  0.139 
 O3 #4      O1 #2       3.445   -0.071    0.128   -0.199   33.153  3.590  0.076 
 O3 #4      O2 #3       3.533   -0.075    0.104   -0.179   41.066  3.620  0.076 
 O4 #5      P1 #1       4.460   -0.067    0.011   -0.079  -41.283  3.679  0.139 
 N1 #7      O1 #2       3.506   -0.061    0.148   -0.209  -13.011  3.712  0.072 
 N1 #7      O2 #3       3.555   -0.065    0.137   -0.202  -16.296  3.738  0.073 
 N2 #8      P1 #1       3.930   -0.133    0.119   -0.251   56.374  3.894  0.133 
 C1 #9      O5 #6       4.221   -0.052    0.019   -0.071    4.747  3.823  0.068 
 C1 #9      N2 #8       3.685   -0.042    0.200   -0.241   -6.542  4.006  0.070 
 C2 #10     O1 #2       3.748   -0.056    0.116   -0.172    4.474  3.936  0.063 
 C2 #10     O2 #3       3.732   -0.054    0.134   -0.188    5.706  3.955  0.064 
 C2 #10     O3 #4       3.598   -0.028    0.210   -0.238    5.350  3.955  0.064 
 C2 #10     O4 #5       3.430    0.047    0.372   -0.325    4.607  3.955  0.064 
 C2 #10     O5 #6       2.826    1.811    2.941   -1.129    5.575  3.955  0.064 
 C3 #11     O1 #2       3.591   -0.031    0.197   -0.228   -2.496  3.936  0.063 
 C3 #11     O2 #3       3.589   -0.026    0.217   -0.242   -3.171  3.955  0.064 
 C3 #11     O3 #4       4.518   -0.042    0.011   -0.054   -3.046  3.955  0.064 
 C3 #11     N1 #7       3.525    0.033    0.357   -0.324    1.554  4.035  0.067 
 C4 #12     O4 #5       2.765    1.547    2.618   -1.070   -6.359  3.795  0.069 
 C4 #12     O5 #6       3.495   -0.042    0.194   -0.236   -5.048  3.795  0.069 
 C4 #12     N1 #7       3.928   -0.069    0.062   -0.131    2.916  3.891  0.070 
 C5 #13     P1 #1       4.116   -0.113    0.054   -0.167    8.909  3.842  0.131 
 C5 #13     O3 #4       4.205   -0.052    0.018   -0.070   -6.827  3.795  0.069 
 C5 #13     O4 #5       4.131   -0.056    0.023   -0.079   -5.708  3.795  0.069 
 C5 #13     O5 #6       2.951    0.648    1.354   -0.706   -7.953  3.795  0.069 
 C5 #13     N1 #7       2.935    1.003    1.867   -0.864    3.886  3.891  0.070 
 C5 #13     N2 #8       3.064    0.772    1.539   -0.766    9.237  3.984  0.070 
 C5 #13     C4 #12      3.918   -0.068    0.072   -0.140    1.199  3.938  0.068 
 C6 #14     O2 #3       3.156    0.191    0.649   -0.458  -15.227  3.795  0.069 
 C6 #14     O3 #4       3.178    0.162    0.599   -0.438  -18.234  3.795  0.069 
 C6 #14     N1 #7       3.731   -0.065    0.119   -0.183    8.288  3.891  0.070 
 C6 #14     C1 #9       3.487    0.018    0.328   -0.311   -2.314  3.961  0.068 
 C6 #14     C4 #12      4.011   -0.067    0.053   -0.120    2.373  3.938  0.068 
 H1 #15     O5 #6       2.446    0.804    1.350   -0.546    0.000  3.368  0.034 
 H1 #15     N2 #8       2.757    0.419    0.771   -0.352    0.000  3.667  0.028 
 H1 #15     C1 #9       3.519   -0.026    0.041   -0.068    0.000  3.633  0.027 
 H1 #15     C3 #11      2.803    0.462    0.810   -0.348    0.000  3.793  0.025 
 H2 #16     N1 #7       2.755    0.266    0.568   -0.302    0.000  3.526  0.030 
 H2 #16     N2 #8       3.930   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H2 #16     C1 #9       2.810    0.279    0.569   -0.290    0.000  3.633  0.027 
 H2 #16     C3 #11      3.320    0.011    0.128   -0.117    0.000  3.793  0.025 
 H3 #17     O5 #6       3.270   -0.033    0.050   -0.084    0.000  3.368  0.034 
 H3 #17     N1 #7       3.116    0.005    0.141   -0.136    0.000  3.526  0.030 
 H3 #17     N2 #8       3.663   -0.028    0.028   -0.056    0.000  3.667  0.028 
 H3 #17     C1 #9       2.988    0.097    0.292   -0.195    0.000  3.633  0.027 
 H3 #17     C3 #11      3.208    0.044    0.190   -0.146    0.000  3.793  0.025 
 H4 #18     O1 #2       2.599    0.306    0.655   -0.349    0.000  3.325  0.035 
 H4 #18     O2 #3       3.485   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H4 #18     O4 #5       2.675    0.231    0.539   -0.307    0.000  3.368  0.034 
 H4 #18     N2 #8       2.831    0.289    0.586   -0.297    0.000  3.667  0.028 
 H4 #18     C1 #9       3.322   -0.014    0.084   -0.098    0.000  3.633  0.027 
 H4 #18     C2 #10      3.167    0.062    0.220   -0.159    0.000  3.793  0.025 
 H5 #19     O1 #2       3.401   -0.034    0.026   -0.061    0.000  3.325  0.035 
 H5 #19     O2 #3       2.758    0.133    0.385   -0.252    0.000  3.368  0.034 
 H5 #19     O4 #5       2.953    0.013    0.175   -0.162    0.000  3.368  0.034 
 H5 #19     O5 #6       3.606   -0.030    0.014   -0.044    0.000  3.368  0.034 
 H5 #19     N2 #8       2.730    0.474    0.848   -0.374    0.000  3.667  0.028 
 H5 #19     C1 #9       3.424   -0.023    0.058   -0.081    0.000  3.633  0.027 
 H5 #19     C2 #10      3.230    0.036    0.176   -0.140    0.000  3.793  0.025 
 H6 #20     P1 #1       2.676    0.586    1.214   -0.628    0.000  3.449  0.061 
 H6 #20     O2 #3       2.700    0.197    0.486   -0.289    0.000  3.368  0.034 
 H6 #20     O3 #4       3.038   -0.010    0.125   -0.135    0.000  3.368  0.034 
 H6 #20     N1 #7       3.786   -0.026    0.012   -0.038    0.000  3.526  0.030 
 H6 #20     C1 #9       3.644   -0.027    0.026   -0.054    0.000  3.633  0.027 
 H7 #21     P1 #1       3.080   -0.006    0.248   -0.253    0.000  3.449  0.061 
 H7 #21     O3 #4       2.692    0.207    0.502   -0.295    0.000  3.368  0.034 
 H7 #21     N1 #7       3.329   -0.026    0.063   -0.089    0.000  3.526  0.030 
 H7 #21     C1 #9       3.408   -0.022    0.062   -0.083    0.000  3.633  0.027 
 H8 #22     P1 #1       3.466   -0.060    0.057   -0.117    0.000  3.449  0.061 
 H9 #23     C2 #10      2.699    0.215    0.496   -0.281   -3.275  3.403  0.031 
 H9 #23     C5 #13      2.634    0.180    0.453   -0.273    4.993  3.276  0.033 
 H9 #23     H2 #16      2.220    0.139    0.326   -0.187    0.000  2.792  0.021 
 H9 #23     H3 #17      2.687   -0.020    0.034   -0.054    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VAWMOV

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           8
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C1 #2        64    C2 #3        63    O1 #4        32
 N2 #5        43    C3 #6         1    C4 #7         1    O2 #8         6
 O3 #9         6    N3 #10       65    N4 #11       66    S1 #12       18
 O4 #13       32    C5 #14        1    C6 #15        1    C7 #16        1
 O5 #17        6    O6 #18        6    H1 #19        5    H2 #20       28
 H3 #21       28    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28      21
 H11 #29      21    H12 #30      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C1 #2       C5B    C2 #3       C5A    O1 #4       O2S 
 N2 #5       NSO2   C3 #6       CR     C4 #7       CR     O2 #8       OR  
 O3 #9       OR     N3 #10      N5A    N4 #11      N5B    S1 #12      SO2N
 O4 #13      O2S    C5 #14      CR     C6 #15      CR     C7 #16      CR  
 O5 #17      OR     O6 #18      OR     H1 #19      HC     H2 #20      HNSO
 H3 #21      HNSO   H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HOR 
 H11 #29     HOR    H12 #30     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.314    C1 #2      0.453    C2 #3      0.037    O1 #4     -0.650
 N2 #5     -0.978    C3 #6      0.280    C4 #7      0.280    O2 #8     -0.560
 O3 #9     -0.680    N3 #10    -0.707    N4 #11    -0.565    S1 #12     1.501
 O4 #13    -0.650    C5 #14     0.536    C6 #15     0.280    C7 #16     0.280
 O5 #17    -0.680    O6 #18    -0.680    H1 #19     0.150    H2 #20     0.420
 H3 #21     0.420    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.400
 H11 #29    0.400    H12 #30    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 N2 #5      0.000    C3 #6      0.000    C4 #7      0.000    O2 #8      0.000
 O3 #9      0.000    N3 #10     0.000    N4 #11     0.000    S1 #12     0.000
 O4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 O5 #17     0.000    O6 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    159.94275
 
 Bond Stretching          2.39409
 Angle Bending           10.91132
 Out-of-Plane Bending     0.00008
 Stretch-Bend             1.42870
 Bond Torsion
     Rotatable Bonds      4.57625
     Ring Bonds          10.07500
     Total Torsion       14.65125
 Nonbonded
     vdW Repulsion       32.52149
     vdW Attraction     -23.66034
     Net vdW              8.86115
 Electrostatic          121.69616
 
     RMS gradient =  3.45E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #3         39   63     0      1.362    1.364   -0.002     0.002     6.301
 N1 #1      N3 #10        39   65     0      1.354    1.339    0.015     0.085     5.513
 N1 #1      C5 #14        39    1     0      1.454    1.445    0.009     0.036     6.114
 C1 #2      N3 #10        64   65     0      1.355    1.335    0.020     0.233     8.258
 C1 #2      N4 #11        64   66     0      1.380    1.369    0.011     0.039     4.456
 C1 #2      S1 #12        64   18     0      1.772    1.723    0.049     0.614     3.856
 C2 #3      N4 #11        63   66     0      1.311    1.313   -0.002     0.002     8.326
 C2 #3      H1 #19        63    5     0      1.082    1.080    0.002     0.002     5.531
 O1 #4      S1 #12        32   18     0      1.446    1.450   -0.004     0.015    10.748
 N2 #5      S1 #12        43   18     0      1.700    1.710   -0.010     0.025     3.301
 N2 #5      H2 #20        43   28     0      1.022    1.028   -0.006     0.016     6.265
 N2 #5      H3 #21        43   28     0      1.020    1.028   -0.008     0.028     6.265
 C3 #6      C5 #14         1    1     0      1.534    1.508    0.026     0.198     4.258
 C3 #6      C6 #15         1    1     0      1.520    1.508    0.012     0.043     4.258
 C3 #6      O5 #17         1    6     0      1.444    1.418    0.026     0.241     5.047
 C3 #6      H5 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #7      O2 #8          1    6     0      1.446    1.418    0.028     0.269     5.047
 C4 #7      C6 #15         1    1     0      1.524    1.508    0.016     0.079     4.258
 C4 #7      C7 #16         1    1     0      1.528    1.508    0.020     0.120     4.258
 C4 #7      H7 #25         1    5     0      1.097    1.093    0.004     0.007     4.766
 O2 #8      C5 #14         6    1     0      1.444    1.418    0.026     0.236     5.047
 O3 #9      C6 #15         6    1     0      1.420    1.418    0.002     0.002     5.047
 O3 #9      H11 #29        6   21     0      0.980    0.972    0.008     0.039     7.794
 S1 #12     O4 #13        18   32     0      1.445    1.450   -0.005     0.023    10.748
 C5 #14     H4 #22         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #15     H6 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #16     O6 #18         1    6     0      1.427    1.418    0.009     0.029     5.047
 C7 #16     H8 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #16     H9 #27         1    5     0      1.094    1.093    0.001     0.001     4.766
 O5 #17     H10 #28        6   21     0      0.975    0.972    0.003     0.006     7.794
 O6 #18     H12 #30        6   21     0      0.973    0.972    0.001     0.000     7.794

      TOTAL BOND STRAIN ENERGY =     2.3941


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      N3    63   39   65    0     111.268    112.087     -0.819      0.019      1.284
 C2   N1 #1      C5    63   39    1    0     125.973    123.380      2.593      0.124      0.854
 N3   N1 #1      C5    65   39    1    0     122.758    118.049      4.709      0.522      1.111
 N3   C1 #2      N4    65   64   66    0     114.370    115.369     -0.999      0.023      1.055
 N3   C1 #2      S1    65   64   18    0     122.156    118.404      3.752      0.320      1.065
 N4   C1 #2      S1    66   64   18    0     123.474    118.002      5.472      0.674      1.067
 N1   C2 #3      N4    39   63   66    0     109.850    110.865     -1.015      0.023      1.012
 N1   C2 #3      H1    39   63    5    0     123.463    121.127      2.336      0.073      0.617
 N4   C2 #3      H1    66   63    5    0     126.687    125.134      1.553      0.034      0.643
 S1   N2 #5      H2    18   43   28    0     109.291    116.881     -7.590      0.835      0.628
 S1   N2 #5      H3    18   43   28    0     108.428    116.881     -8.453      1.042      0.628
 H2   N2 #5      H3    28   43   28    0     112.498    112.596     -0.098      0.000      0.477
 C5   C3 #6      C6     1    1    1    0     101.578    109.608     -8.030      1.270      0.851
 C5   C3 #6      O5     1    1    6    0     111.712    108.133      3.579      0.272      0.992
 C5   C3 #6      H5     1    1    5    0     115.708    110.549      5.159      0.358      0.636
 C6   C3 #6      O5     1    1    6    0     107.906    108.133     -0.227      0.001      0.992
 C6   C3 #6      H5     1    1    5    0     112.996    110.549      2.447      0.082      0.636
 O5   C3 #6      H5     6    1    5    0     106.769    108.577     -1.808      0.057      0.781
 O2   C4 #7      C6     6    1    1    0     105.739    108.133     -2.394      0.127      0.992
 O2   C4 #7      C7     6    1    1    0     110.605    108.133      2.472      0.131      0.992
 O2   C4 #7      H7     6    1    5    0     107.251    108.577     -1.326      0.030      0.781
 C6   C4 #7      C7     1    1    1    0     112.477    109.608      2.869      0.150      0.851
 C6   C4 #7      H7     1    1    5    0     111.454    110.549      0.905      0.011      0.636
 C7   C4 #7      H7     1    1    5    0     109.155    110.549     -1.394      0.027      0.636
 C4   O2 #8      C5     1    6    1    0     108.040    106.926      1.114      0.032      1.197
 C6   O3 #9      H11    1    6   21    0     105.644    106.503     -0.859      0.013      0.793
 N1   N3 #10     C1    39   65   64    0     101.164    101.550     -0.386      0.006      1.738
 C1   N4 #11     C2    64   66   63    0     103.324    103.779     -0.455      0.005      1.206
 C1   S1 #12     O1    64   18   32    0     105.651    101.771      3.880      0.525      1.634
 C1   S1 #12     N2    64   18   43    0     106.902    104.868      2.034      0.115      1.285
 C1   S1 #12     O4    64   18   32    0     105.417    101.771      3.646      0.464      1.634
 O1   S1 #12     N2    32   18   43    0     105.899    108.548     -2.649      0.246      1.569
 O1   S1 #12     O4    32   18   32    0     124.074    120.924      3.150      0.334      1.569
 N2   S1 #12     O4    43   18   32    0     107.865    108.548     -0.683      0.016      1.569
 N1   C5 #14     C3    39    1    1    0     115.093    109.170      5.923      0.684      0.927
 N1   C5 #14     O2    39    1    6    0     107.461    106.464      0.997      0.032      1.485
 N1   C5 #14     H4    39    1    5    0     106.971    106.299      0.672      0.008      0.811
 C3   C5 #14     O2     1    1    6    0     107.599    108.133     -0.534      0.006      0.992
 C3   C5 #14     H4     1    1    5    0     111.344    110.549      0.795      0.009      0.636
 O2   C5 #14     H4     6    1    5    0     108.123    108.577     -0.454      0.004      0.781
 C3   C6 #15     C4     1    1    1    0     101.581    109.608     -8.027      1.269      0.851
 C3   C6 #15     O3     1    1    6    0     112.053    108.133      3.920      0.325      0.992
 C3   C6 #15     H6     1    1    5    0     110.521    110.549     -0.028      0.000      0.636
 C4   C6 #15     O3     1    1    6    0     112.946    108.133      4.813      0.487      0.992
 C4   C6 #15     H6     1    1    5    0     110.824    110.549      0.275      0.001      0.636
 O3   C6 #15     H6     6    1    5    0     108.794    108.577      0.217      0.001      0.781
 C4   C7 #16     O6     1    1    6    0     109.836    108.133      1.703      0.062      0.992
 C4   C7 #16     H8     1    1    5    0     110.737    110.549      0.188      0.000      0.636
 C4   C7 #16     H9     1    1    5    0     111.003    110.549      0.454      0.003      0.636
 O6   C7 #16     H8     6    1    5    0     107.663    108.577     -0.914      0.014      0.781
 O6   C7 #16     H9     6    1    5    0     107.941    108.577     -0.636      0.007      0.781
 H8   C7 #16     H9     5    1    5    0     109.560    108.836      0.724      0.006      0.516
 C3   O5 #17     H10    1    6   21    0     107.737    106.503      1.234      0.026      0.793
 C7   O6 #18     H12    1    6   21    0     107.119    106.503      0.616      0.007      0.793

     TOTAL ANGLE STRAIN ENERGY =    10.9113


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      N3    63   39   65    0     111.268     -0.819     -0.002      0.003      0.741
 N3   N1 #1      C2    65   39   63    0     111.268     -0.819      0.015     -0.015      0.506
 C2   N1 #1      C5    63   39    1    0     125.973      2.593     -0.002     -0.006      0.500
 C5   N1 #1      C2     1   39   63    0     125.973      2.593      0.009      0.019      0.313
 N3   N1 #1      C5    65   39    1    0     122.758      4.709      0.015      0.053      0.300
 C5   N1 #1      N3     1   39   65    0     122.758      4.709      0.009      0.032      0.300
 N3   C1 #2      N4    65   64   66    0     114.370     -0.999      0.020     -0.021      0.406
 N4   C1 #2      N3    66   64   65    0     114.370     -0.999      0.011     -0.002      0.066
 N3   C1 #2      S1    65   64   18    0     122.156      3.752      0.020      0.057      0.300
 S1   C1 #2      N3    18   64   65    0     122.156      3.752      0.049      0.233      0.500
 N4   C1 #2      S1    66   64   18    0     123.474      5.472      0.011      0.046      0.300
 S1   C1 #2      N4    18   64   66    0     123.474      5.472      0.049      0.340      0.500
 N1   C2 #3      N4    39   63   66    0     109.850     -1.015     -0.002      0.002      0.436
 N4   C2 #3      N1    66   63   39    0     109.850     -1.015     -0.002      0.002      0.525
 N1   C2 #3      H1    39   63    5    0     123.463      2.336     -0.002     -0.007      0.654
 H1   C2 #3      N1     5   63   39    0     123.463      2.336      0.002      0.000      0.009
 N4   C2 #3      H1    66   63    5    0     126.687      1.553     -0.002     -0.003      0.464
 H1   C2 #3      N4     5   63   66    0     126.687      1.553      0.002      0.001      0.110
 S1   N2 #5      H2    18   43   28    0     109.291     -7.590     -0.010      0.068      0.350
 H2   N2 #5      S1    28   43   18    0     109.291     -7.590     -0.006      0.006      0.050
 S1   N2 #5      H3    18   43   28    0     108.428     -8.453     -0.010      0.076      0.350
 H3   N2 #5      S1    28   43   18    0     108.428     -8.453     -0.008      0.008      0.050
 H2   N2 #5      H3    28   43   28    0     112.498     -0.098     -0.006      0.000      0.150
 H3   N2 #5      H2    28   43   28    0     112.498     -0.098     -0.008      0.000      0.150
 C5   C3 #6      C6     1    1    1    0     101.578     -8.030      0.026     -0.108      0.206
 C6   C3 #6      C5     1    1    1    0     101.578     -8.030      0.012     -0.050      0.206
 C5   C3 #6      O5     1    1    6    0     111.712      3.579      0.026      0.041      0.173
 O5   C3 #6      C5     6    1    1    0     111.712      3.579      0.026      0.099      0.417
 C5   C3 #6      H5     1    1    5    0     115.708      5.159      0.026      0.077      0.227
 H5   C3 #6      C5     5    1    1    0     115.708      5.159      0.001      0.001      0.070
 C6   C3 #6      O5     1    1    6    0     107.906     -0.227      0.012     -0.001      0.173
 O5   C3 #6      C6     6    1    1    0     107.906     -0.227      0.026     -0.006      0.417
 C6   C3 #6      H5     1    1    5    0     112.996      2.447      0.012      0.017      0.227
 H5   C3 #6      C6     5    1    1    0     112.996      2.447      0.001      0.000      0.070
 O5   C3 #6      H5     6    1    5    0     106.769     -1.808      0.026     -0.052      0.436
 H5   C3 #6      O5     5    1    6    0     106.769     -1.808      0.001      0.000      0.013
 O2   C4 #7      C6     6    1    1    0     105.739     -2.394      0.028     -0.070      0.417
 C6   C4 #7      O2     1    1    6    0     105.739     -2.394      0.016     -0.017      0.173
 O2   C4 #7      C7     6    1    1    0     110.605      2.472      0.028      0.072      0.417
 C7   C4 #7      O2     1    1    6    0     110.605      2.472      0.020      0.022      0.173
 O2   C4 #7      H7     6    1    5    0     107.251     -1.326      0.028     -0.041      0.436
 H7   C4 #7      O2     5    1    6    0     107.251     -1.326      0.004      0.000      0.013
 C6   C4 #7      C7     1    1    1    0     112.477      2.869      0.016      0.024      0.206
 C7   C4 #7      C6     1    1    1    0     112.477      2.869      0.020      0.030      0.206
 C6   C4 #7      H7     1    1    5    0     111.454      0.905      0.016      0.008      0.227
 H7   C4 #7      C6     5    1    1    0     111.454      0.905      0.004      0.001      0.070
 C7   C4 #7      H7     1    1    5    0     109.155     -1.394      0.020     -0.016      0.227
 H7   C4 #7      C7     5    1    1    0     109.155     -1.394      0.004     -0.001      0.070
 C4   O2 #8      C5     1    6    1    0     108.040      1.114      0.028      0.024      0.309
 C5   O2 #8      C4     1    6    1    0     108.040      1.114      0.026      0.023      0.309
 C6   O3 #9      H11    1    6   21    0     105.644     -0.859      0.002     -0.001      0.256
 H11  O3 #9      C6    21    6    1    0     105.644     -0.859      0.008     -0.003      0.143
 N1   N3 #10     C1    39   65   64    0     101.164     -0.386      0.015     -0.008      0.528
 C1   N3 #10     N1    64   65   39    0     101.164     -0.386      0.020     -0.013      0.644
 C1   N4 #11     C2    64   66   63    0     103.324     -0.455      0.011      0.002     -0.173
 C2   N4 #11     C1    63   66   64    0     103.324     -0.455     -0.002      0.000      0.213
 C1   S1 #12     O1    64   18   32    0     105.651      3.880      0.049      0.144      0.300
 O1   S1 #12     C1    32   18   64    0     105.651      3.880     -0.004     -0.013      0.300
 C1   S1 #12     N2    64   18   43    0     106.902      2.034      0.049      0.076      0.300
 N2   S1 #12     C1    43   18   64    0     106.902      2.034     -0.010     -0.016      0.300
 C1   S1 #12     O4    64   18   32    0     105.417      3.646      0.049      0.136      0.300
 O4   S1 #12     C1    32   18   64    0     105.417      3.646     -0.005     -0.015      0.300
 O1   S1 #12     N2    32   18   43    0     105.899     -2.649     -0.004      0.011      0.384
 N2   S1 #12     O1    43   18   32    0     105.899     -2.649     -0.010      0.019      0.281
 O1   S1 #12     O4    32   18   32    0     124.074      3.150     -0.004     -0.014      0.404
 O4   S1 #12     O1    32   18   32    0     124.074      3.150     -0.005     -0.017      0.404
 N2   S1 #12     O4    43   18   32    0     107.865     -0.683     -0.010      0.005      0.281
 O4   S1 #12     N2    32   18   43    0     107.865     -0.683     -0.005      0.004      0.384
 N1   C5 #14     C3    39    1    1    0     115.093      5.923      0.009      0.081      0.595
 C3   C5 #14     N1     1    1   39    0     115.093      5.923      0.026      0.056      0.144
 N1   C5 #14     O2    39    1    6    0     107.461      0.997      0.009      0.007      0.300
 O2   C5 #14     N1     6    1   39    0     107.461      0.997      0.026      0.020      0.300
 N1   C5 #14     H4    39    1    5    0     106.971      0.672      0.009      0.009      0.607
 H4   C5 #14     N1     5    1   39    0     106.971      0.672      0.003      0.000      0.092
 C3   C5 #14     O2     1    1    6    0     107.599     -0.534      0.026     -0.006      0.173
 O2   C5 #14     C3     6    1    1    0     107.599     -0.534      0.026     -0.015      0.417
 C3   C5 #14     H4     1    1    5    0     111.344      0.795      0.026      0.012      0.227
 H4   C5 #14     C3     5    1    1    0     111.344      0.795      0.003      0.000      0.070
 O2   C5 #14     H4     6    1    5    0     108.123     -0.454      0.026     -0.013      0.436
 H4   C5 #14     O2     5    1    6    0     108.123     -0.454      0.003      0.000      0.013
 C3   C6 #15     C4     1    1    1    0     101.581     -8.027      0.012     -0.050      0.206
 C4   C6 #15     C3     1    1    1    0     101.581     -8.027      0.016     -0.068      0.206
 C3   C6 #15     O3     1    1    6    0     112.053      3.920      0.012      0.020      0.173
 O3   C6 #15     C3     6    1    1    0     112.053      3.920      0.002      0.010      0.417
 C3   C6 #15     H6     1    1    5    0     110.521     -0.028      0.012      0.000      0.227
 H6   C6 #15     C3     5    1    1    0     110.521     -0.028      0.003      0.000      0.070
 C4   C6 #15     O3     1    1    6    0     112.946      4.813      0.016      0.034      0.173
 O3   C6 #15     C4     6    1    1    0     112.946      4.813      0.002      0.012      0.417
 C4   C6 #15     H6     1    1    5    0     110.824      0.275      0.016      0.003      0.227
 H6   C6 #15     C4     5    1    1    0     110.824      0.275      0.003      0.000      0.070
 O3   C6 #15     H6     6    1    5    0     108.794      0.217      0.002      0.001      0.436
 H6   C6 #15     O3     5    1    6    0     108.794      0.217      0.003      0.000      0.013
 C4   C7 #16     O6     1    1    6    0     109.836      1.703      0.020      0.015      0.173
 O6   C7 #16     C4     6    1    1    0     109.836      1.703      0.009      0.016      0.417
 C4   C7 #16     H8     1    1    5    0     110.737      0.188      0.020      0.002      0.227
 H8   C7 #16     C4     5    1    1    0     110.737      0.188      0.002      0.000      0.070
 C4   C7 #16     H9     1    1    5    0     111.003      0.454      0.020      0.005      0.227
 H9   C7 #16     C4     5    1    1    0     111.003      0.454      0.001      0.000      0.070
 O6   C7 #16     H8     6    1    5    0     107.663     -0.914      0.009     -0.009      0.436
 H8   C7 #16     O6     5    1    6    0     107.663     -0.914      0.002      0.000      0.013
 O6   C7 #16     H9     6    1    5    0     107.941     -0.636      0.009     -0.006      0.436
 H9   C7 #16     O6     5    1    6    0     107.941     -0.636      0.001      0.000      0.013
 H8   C7 #16     H9     5    1    5    0     109.560      0.724      0.002      0.000      0.115
 H9   C7 #16     H8     5    1    5    0     109.560      0.724      0.001      0.000      0.115
 C3   O5 #17     H10    1    6   21    0     107.737      1.234      0.026      0.021      0.256
 H10  O5 #17     C3    21    6    1    0     107.737      1.234      0.003      0.001      0.143
 C7   O6 #18     H12    1    6   21    0     107.119      0.616      0.009      0.004      0.256
 H12  O6 #18     C7    21    6    1    0     107.119      0.616      0.001      0.000      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.4287


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   N3   C5 #14        63 39 65  1         0.000       0.000      0.020
 C2   N1   C5   N3 #10        63 39  1 65         0.000       0.000      0.020
 N3   N1   C5   C2 #3         65 39  1 63         0.000       0.000      0.020
 N3   C1   N4   S1 #12        65 64 66 18         0.096       0.000      0.040
 N3   C1   S1   N4 #11        65 64 18 66        -0.104       0.000      0.040
 N4   C1   S1   N3 #10        66 64 18 65         0.105       0.000      0.040
 N1   C2   N4   H1 #19        39 63 66  5         0.098       0.000      0.068
 N1   C2   H1   N4 #11        39 63  5 66        -0.110       0.000      0.068
 N4   C2   H1   N1 #1         66 63  5 39         0.114       0.000      0.068
 S1   N2   H2   H3 #21        18 43 28 28        52.758       0.000      0.000
 S1   N2   H3   H2 #20        18 43 28 28       -52.373       0.000      0.000
 H2   N2   H3   S1 #12        28 43 28 18        54.418       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0001


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #3      N4 #11     C1       39  63  66  64     0      -1.169     0.003   0.000   7.000   0.000
 N1   N3 #10     C1 #2      N4       39  65  64  66     0       0.616     0.001   0.000   7.000   0.000
 N1   N3 #10     C1 #2      S1       39  65  64  18     0    -179.270     0.001   0.000   7.000   0.000
 N1   C5 #14     C3 #6      C6       39   1   1   1     0      93.642     0.178   0.000   0.000   0.300
 N1   C5 #14     C3 #6      O5       39   1   1   6     0    -151.563     0.138   0.000   0.000   0.300
 N1   C5 #14     C3 #6      H5       39   1   1   5     0     -29.126     0.145   0.000   0.000   0.278
 N1   C5 #14     O2 #8      C4       39   1   6   1     0    -121.143     0.200   0.000   0.000   0.200
 C1   N3 #10     N1 #1      C2       64  65  39  63     0      -1.337     0.002   0.000   4.000   0.000
 C1   N3 #10     N1 #1      C5       64  65  39   1     0     178.634     0.002   0.000   4.000   0.000
 C1   N4 #11     C2 #3      H1       64  66  63   5     0     178.709     0.004   0.000   7.000   0.000
 C1   S1 #12     N2 #5      H2       64  18  43  28     0      22.078     0.246   0.000   0.000   0.350
 C1   S1 #12     N2 #5      H3       64  18  43  28     0    -100.875     0.269   0.000   0.000   0.350
 C2   N1 #1      C5 #14     C3       63  39   1   1     0     167.656    -0.009   0.000  -0.080  -0.056
 C2   N1 #1      C5 #14     O2       63  39   1   6     0     -72.523     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #14     H4       63  39   1   5     0      43.385    -0.020   0.000   0.000  -0.113
 C2   N4 #11     C1 #2      N3       63  66  64  65     0       0.336     0.000   0.000   7.000   0.000
 C2   N4 #11     C1 #2      S1       63  66  64  18     0    -179.779     0.000   0.000   7.000   0.000
 O1   S1 #12     C1 #2      N3       32  18  64  65     0    -120.620     0.000   0.000   0.000   0.000
 O1   S1 #12     C1 #2      N4       32  18  64  66     0      59.505     0.000   0.000   0.000   0.000
 O1   S1 #12     N2 #5      H2       32  18  43  28     0     134.394     0.254   0.528   0.342   0.000
 O1   S1 #12     N2 #5      H3       32  18  43  28     0      11.441     0.536   0.528   0.342   0.000
 N2   S1 #12     C1 #2      N3       43  18  64  65     0      -8.133     0.000   0.000   0.000   0.000
 N2   S1 #12     C1 #2      N4       43  18  64  66     0     171.991     0.000   0.000   0.000   0.000
 C3   C5 #14     N1 #1      N3        1   1  39  65     0     -12.311     0.000   0.000   0.000   0.000
 C3   C5 #14     O2 #8      C4        1   1   6   1     5       3.342    -0.591   0.000   0.243  -0.596
 C3   C6 #15     C4 #7      O2        1   1   1   6     5     -36.973     0.017   0.000   0.000   0.054
 C3   C6 #15     C4 #7      C7        1   1   1   1     0    -157.789     0.201   0.103   0.681   0.332
 C3   C6 #15     C4 #7      H7        1   1   1   5     0      79.246    -0.167   0.639  -0.630   0.264
 C3   C6 #15     O3 #9      H11       1   1   6  21     0     -36.026     0.175   0.000   0.270   0.237
 C4   O2 #8      C5 #14     H4        1   6   1   5     0     123.712     0.912   0.571   0.319   0.570
 C4   C6 #15     C3 #6      C5        1   1   1   1     5      37.261     0.283   0.144  -0.547   1.126
 C4   C6 #15     C3 #6      O5        1   1   1   6     0     -80.323     1.428  -0.688   1.757   0.477
 C4   C6 #15     C3 #6      H5        1   1   1   5     0     161.871     0.010   0.639  -0.630   0.264
 C4   C6 #15     O3 #9      H11       1   1   6  21     0      77.973     0.307   0.000   0.270   0.237
 C4   C7 #16     O6 #18     H12       1   1   6  21     0    -175.893     0.004   0.000   0.270   0.237
 O2   C4 #7      C6 #15     O3        6   1   1   6     0    -157.169     0.531   0.408   1.397   0.961
 O2   C4 #7      C6 #15     H6        6   1   1   5     0      80.465     0.734  -0.654   1.072   0.279
 O2   C4 #7      C7 #16     O6        6   1   1   6     0      69.685     1.564   0.408   1.397   0.961
 O2   C4 #7      C7 #16     H8        6   1   1   5     0     -49.098     0.093  -0.654   1.072   0.279
 O2   C4 #7      C7 #16     H9        6   1   1   5     0    -171.023     0.037  -0.654   1.072   0.279
 O2   C5 #14     N1 #1      N3        6   1  39  65     0     107.510     0.000   0.000   0.000   0.000
 O2   C5 #14     C3 #6      C6        6   1   1   1     5     -26.103     0.032   0.000   0.000   0.054
 O2   C5 #14     C3 #6      O5        6   1   1   6     0      88.692     2.053   0.408   1.397   0.961
 O2   C5 #14     C3 #6      H5        6   1   1   5     0    -148.871     0.387  -0.654   1.072   0.279
 O3   C6 #15     C3 #6      C5        6   1   1   1     0     158.085     0.360  -0.688   1.757   0.477
 O3   C6 #15     C3 #6      O5        6   1   1   6     0      40.501     1.178   0.408   1.397   0.961
 O3   C6 #15     C3 #6      H5        6   1   1   5     0     -77.306     0.675  -0.654   1.072   0.279
 O3   C6 #15     C4 #7      C7        6   1   1   1     0      82.015     1.473  -0.688   1.757   0.477
 O3   C6 #15     C4 #7      H7        6   1   1   5     0     -40.951    -0.050  -0.654   1.072   0.279
 N3   N1 #1      C2 #3      N4       65  39  63  66     0       1.684     0.003   0.000   4.000   0.000
 N3   N1 #1      C2 #3      H1       65  39  63   5     0    -178.199     0.004   0.000   4.000   0.000
 N3   N1 #1      C5 #14     H4       65  39   1   5     0    -136.583     0.000   0.000   0.000   0.000
 N3   C1 #2      S1 #12     O4       65  64  18  32     0     106.473     0.000   0.000   0.000   0.000
 N4   C1 #2      S1 #12     O4       66  64  18  32     0     -73.403     0.000   0.000   0.000   0.000
 N4   C2 #3      N1 #1      C5       66  63  39   1     0    -178.287     0.004   0.000   4.000   0.000
 O4   S1 #12     N2 #5      H2       32  18  43  28     0     -90.868     0.602   0.528   0.342   0.000
 O4   S1 #12     N2 #5      H3       32  18  43  28     0     146.179     0.151   0.528   0.342   0.000
 C5   N1 #1      C2 #3      H1        1  39  63   5     0       1.830     0.004   0.000   4.000   0.000
 C5   C3 #6      C6 #15     H6        1   1   1   5     0     -80.395    -0.171   0.639  -0.630   0.264
 C5   C3 #6      O5 #17     H10       1   1   6  21     0      78.697     0.312   0.000   0.270   0.237
 C5   O2 #8      C4 #7      C6        1   6   1   1     5      21.106    -0.400   0.000   0.243  -0.596
 C5   O2 #8      C4 #7      C7        1   6   1   1     0     143.132     0.714  -0.681   0.755   0.755
 C5   O2 #8      C4 #7      H7        1   6   1   5     0     -97.934     0.959   0.571   0.319   0.570
 C6   C3 #6      C5 #14     H4        1   1   1   5     0    -144.418     0.016   0.639  -0.630   0.264
 C6   C3 #6      O5 #17     H10       1   1   6  21     0    -170.467     0.022   0.000   0.270   0.237
 C6   C4 #7      C7 #16     O6        1   1   1   6     0    -172.335     0.047  -0.688   1.757   0.477
 C6   C4 #7      C7 #16     H8        1   1   1   5     0      68.883    -0.100   0.639  -0.630   0.264
 C6   C4 #7      C7 #16     H9        1   1   1   5     0     -53.043     0.118   0.639  -0.630   0.264
 C7   C4 #7      C6 #15     H6        1   1   1   5     0     -40.351     0.363   0.639  -0.630   0.264
 O5   C3 #6      C5 #14     H4        6   1   1   5     0     -29.622    -0.207  -0.654   1.072   0.279
 O5   C3 #6      C6 #15     H6        6   1   1   5     0     162.021     0.144  -0.654   1.072   0.279
 O6   C7 #16     C4 #7      H7        6   1   1   5     0     -48.089     0.075  -0.654   1.072   0.279
 H4   C5 #14     C3 #6      H5        5   1   1   5     0      92.815    -1.068   0.284  -1.386   0.314
 H5   C3 #6      C6 #15     H6        5   1   1   5     0      44.214    -0.380   0.284  -1.386   0.314
 H5   C3 #6      O5 #17     H10       5   1   6  21     0     -48.722     0.368   0.596  -0.276   0.346
 H6   C6 #15     C4 #7      H7        5   1   1   5     0    -163.317    -0.052   0.284  -1.386   0.314
 H6   C6 #15     O3 #9      H11       5   1   6  21     0    -158.533     0.082   0.596  -0.276   0.346
 H7   C4 #7      C7 #16     H8        5   1   1   5     0    -166.872    -0.032   0.284  -1.386   0.314
 H7   C4 #7      C7 #16     H9        5   1   1   5     0      71.203    -1.028   0.284  -1.386   0.314
 H8   C7 #16     O6 #18     H12       5   1   6  21     0     -55.236     0.287   0.596  -0.276   0.346
 H9   C7 #16     O6 #18     H12       5   1   6  21     0      62.956     0.217   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    14.6513


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   135.134     8.861    32.521   -23.660   121.696     4.576

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C2 #3       4.323   -0.052    0.020   -0.072   -1.802  3.955  0.064 
 N2 #5      N1 #1       4.363   -0.054    0.019   -0.073  -23.108  3.938  0.072 
 C3 #6      C1 #2       4.168   -0.065    0.050   -0.115    9.986  4.075  0.067 
 C3 #6      C2 #3       3.818   -0.052    0.151   -0.204    0.658  4.075  0.067 
 C4 #7      N1 #1       3.348    0.129    0.546   -0.417    6.444  3.961  0.070 
 C4 #7      C2 #3       4.336   -0.059    0.030   -0.088    0.774  4.075  0.067 
 O2 #8      C1 #2       4.240   -0.053    0.024   -0.077  -19.638  3.936  0.063 
 O2 #8      C2 #3       3.070    0.561    1.189   -0.628   -1.632  3.936  0.063 
 O3 #9      O2 #8       3.620   -0.075    0.061   -0.136   25.840  3.558  0.076 
 N3 #10     O1 #4       3.633   -0.069    0.114   -0.183   31.070  3.767  0.072 
 N3 #10     N2 #5       3.032    0.653    1.379   -0.726   55.855  3.890  0.072 
 N3 #10     C3 #6       2.861    1.505    2.566   -1.061  -16.931  3.914  0.070 
 N3 #10     C4 #7       3.941   -0.070    0.064   -0.134  -16.467  3.914  0.070 
 N3 #10     O2 #8       3.317    0.005    0.318   -0.312   29.278  3.742  0.071 
 N4 #11     O1 #4       3.191    0.017    0.354   -0.337   28.234  3.620  0.074 
 N4 #11     N2 #5       4.104   -0.057    0.023   -0.080   33.144  3.767  0.070 
 S1 #12     N1 #1       3.816   -0.127    0.245   -0.372   30.367  3.990  0.139 
 S1 #12     C2 #3       3.829   -0.101    0.316   -0.417    3.518  4.100  0.133 
 O4 #13     C2 #3       4.370   -0.049    0.018   -0.067   -1.782  3.955  0.064 
 O4 #13     N3 #10      3.527   -0.057    0.165   -0.221   31.984  3.767  0.072 
 O4 #13     N4 #11      3.296   -0.034    0.240   -0.274   27.353  3.620  0.074 
 C5 #14     C1 #2       3.505    0.069    0.423   -0.354   16.995  4.075  0.067 
 C5 #14     O3 #9       3.638   -0.065    0.107   -0.172  -24.592  3.771  0.068 
 C5 #14     N4 #11      3.590   -0.058    0.136   -0.194  -20.714  3.795  0.067 
 C6 #15     N1 #1       3.199    0.352    0.912   -0.560    6.740  3.961  0.070 
 C6 #15     C1 #2       4.635   -0.045    0.012   -0.057    8.990  4.075  0.067 
 C6 #15     C2 #3       4.472   -0.052    0.020   -0.072    0.750  4.075  0.067 
 C6 #15     N3 #10      3.336    0.101    0.496   -0.395  -19.412  3.914  0.070 
 C7 #16     N1 #1       4.243   -0.060    0.029   -0.089    6.800  3.961  0.070 
 C7 #16     C3 #6       3.732   -0.059    0.133   -0.192    5.162  3.938  0.068 
 C7 #16     O3 #9       3.206    0.105    0.495   -0.390  -14.563  3.771  0.068 
 C7 #16     C5 #14      3.603   -0.036    0.206   -0.242   10.223  3.938  0.068 
 O5 #17     N1 #1       3.722   -0.069    0.090   -0.159  -14.098  3.799  0.070 
 O5 #17     C4 #7       2.930    0.646    1.344   -0.698  -15.915  3.771  0.068 
 O5 #17     O2 #8       3.144    0.012    0.353   -0.341   29.690  3.558  0.076 
 O5 #17     O3 #9       2.666    1.203    2.192   -0.989   42.401  3.558  0.076 
 O5 #17     N3 #10      4.234   -0.049    0.014   -0.063   37.259  3.742  0.071 
 O6 #18     O2 #8       2.954    0.219    0.729   -0.511   31.566  3.558  0.076 
 O6 #18     C5 #14      4.350   -0.043    0.010   -0.053  -27.486  3.771  0.068 
 O6 #18     C6 #15      3.777   -0.068    0.066   -0.134  -12.390  3.771  0.068 
 H1 #19     C1 #2       3.173    0.059    0.216   -0.157    5.251  3.793  0.025 
 H1 #19     O2 #8       3.142   -0.030    0.072   -0.102   -8.738  3.325  0.035 
 H1 #19     N3 #10      3.269   -0.017    0.088   -0.104   -7.956  3.563  0.030 
 H1 #19     C5 #14      2.827    0.226    0.495   -0.269    6.956  3.599  0.028 
 H2 #20     C1 #2       2.700    0.214    0.495   -0.281   17.230  3.403  0.031 
 H2 #20     N3 #10      2.484   -0.016    0.031   -0.047  -38.907  2.602  0.017 
 H3 #21     C1 #2       3.297   -0.030    0.047   -0.077   14.157  3.403  0.031 
 H3 #21     O1 #4       2.466   -0.019    0.022   -0.040  -27.026  2.494  0.019 
 H4 #22     C2 #3       2.695    0.739    1.186   -0.448    0.000  3.793  0.025 
 H4 #22     C4 #7       3.090    0.031    0.182   -0.151    0.000  3.599  0.028 
 H4 #22     N3 #10      3.227   -0.011    0.103   -0.113    0.000  3.563  0.030 
 H4 #22     C6 #15      3.277   -0.013    0.091   -0.103    0.000  3.599  0.028 
 H4 #22     O5 #17      2.559    0.385    0.770   -0.385    0.000  3.325  0.035 
 H4 #22     H1 #19      2.685   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H5 #23     N1 #1       2.707    0.481    0.862   -0.381    0.000  3.633  0.028 
 H5 #23     C1 #2       3.890   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H5 #23     C2 #3       4.013   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H5 #23     C4 #7       3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H5 #23     O2 #8       3.342   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H5 #23     O3 #9       2.884    0.026    0.204   -0.178    0.000  3.325  0.035 
 H5 #23     N3 #10      2.602    0.646    1.100   -0.453    0.000  3.563  0.030 
 H5 #23     H4 #22      2.812   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H6 #24     N1 #1       3.102    0.039    0.198   -0.159    0.000  3.633  0.028 
 H6 #24     O2 #8       2.799    0.073    0.289   -0.216    0.000  3.325  0.035 
 H6 #24     N3 #10      2.859    0.167    0.415   -0.248    0.000  3.563  0.030 
 H6 #24     C5 #14      2.773    0.301    0.605   -0.304    0.000  3.599  0.028 
 H6 #24     C7 #16      2.661    0.526    0.922   -0.396    0.000  3.599  0.028 
 H6 #24     O5 #17      3.338   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H6 #24     H5 #23      2.454    0.069    0.218   -0.149    0.000  2.970  0.022 
 H7 #25     C3 #6       2.769    0.307    0.614   -0.307    0.000  3.599  0.028 
 H7 #25     O3 #9       2.624    0.263    0.591   -0.328    0.000  3.325  0.035 
 H7 #25     C5 #14      2.882    0.164    0.402   -0.238    0.000  3.599  0.028 
 H7 #25     O5 #17      2.770    0.093    0.324   -0.231    0.000  3.325  0.035 
 H7 #25     O6 #18      2.578    0.345    0.713   -0.367    0.000  3.325  0.035 
 H7 #25     H6 #24      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #26     N1 #1       3.930   -0.024    0.010   -0.034    0.000  3.633  0.028 
 H8 #26     O2 #8       2.635    0.245    0.564   -0.319    0.000  3.325  0.035 
 H8 #26     C5 #14      3.681   -0.027    0.021   -0.048    0.000  3.599  0.028 
 H8 #26     C6 #15      2.870    0.176    0.420   -0.244    0.000  3.599  0.028 
 H8 #26     H6 #24      2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 H8 #26     H7 #25      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H9 #27     O2 #8       3.392   -0.035    0.027   -0.062    0.000  3.325  0.035 
 H9 #27     O3 #9       2.934    0.007    0.166   -0.159    0.000  3.325  0.035 
 H9 #27     C6 #15      2.750    0.339    0.660   -0.321    0.000  3.599  0.028 
 H9 #27     H6 #24      2.833   -0.020    0.039   -0.059    0.000  2.970  0.022 
 H9 #27     H7 #25      2.576    0.016    0.125   -0.109    0.000  2.970  0.022 
 H10 #28    C5 #14      2.776    0.056    0.250   -0.194   18.880  3.276  0.033 
 H10 #28    C6 #15      3.238   -0.033    0.038   -0.071    8.484  3.276  0.033 
 H10 #28    H4 #22      2.569   -0.013    0.060   -0.073    0.000  2.792  0.021 
 H10 #28    H5 #23      2.215    0.144    0.334   -0.190    0.000  2.792  0.021 
 H11 #29    C3 #6       2.411    0.655    1.136   -0.481   11.335  3.276  0.033 
 H11 #29    C4 #7       2.739    0.080    0.292   -0.212   10.000  3.276  0.033 
 H11 #29    O5 #17      2.080    0.038    0.153   -0.115  -42.401  2.469  0.019 
 H11 #29    H5 #23      2.918   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H11 #29    H6 #24      2.818   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H11 #29    H7 #25      2.562   -0.012    0.062   -0.074    0.000  2.792  0.021 
 H12 #30    C4 #7       3.252   -0.033    0.036   -0.069    8.447  3.276  0.033 
 H12 #30    H8 #26      2.243    0.117    0.292   -0.175    0.000  2.792  0.021 
 H12 #30    H9 #27      2.296    0.075    0.225   -0.151    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VAWWAR
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    O1 #2        32    O2 #3        32    O3 #4        32
 O4 #5        32    N1 #6        45    N2 #7        45    N3 #8        40
 C1 #9         2    C2 #10        2    C3 #11        1    C4 #12        1
 C5 #13        1    C6 #14        1    C7 #15        1    C8 #16        1
 C9 #17        1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 H16 #33      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     O1 #2       O2N    O2 #3       O2N    O3 #4       O2N 
 O4 #5       O2N    N1 #6       NO2    N2 #7       NO2    N3 #8       NC=C
 C1 #9       C=C    C2 #10      C=C    C3 #11      CR     C4 #12      CR  
 C5 #13      CR     C6 #14      CR     C7 #15      CR     C8 #16      CR  
 C9 #17      CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 H16 #33     HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.230    O1 #2     -0.520    O2 #3     -0.520    O3 #4     -0.520
 O4 #5     -0.520    N1 #6      0.836    N2 #7      0.836    N3 #8     -0.869
 C1 #9      0.409    C2 #10    -0.038    C3 #11     0.138    C4 #12     0.369
 C5 #13     0.230    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    108.23634
 
 Bond Stretching          6.81009
 Angle Bending           18.79383
 Out-of-Plane Bending    -0.03500
 Stretch-Bend             2.22405
 Bond Torsion
     Rotatable Bonds     11.31105
     Ring Bonds           0.00000
     Total Torsion       11.31105
 Nonbonded
     vdW Repulsion       80.02991
     vdW Attraction     -46.69818
     Net vdW             33.33173
 Electrostatic           35.80059
 
     RMS gradient =  7.80E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C5 #13        13    1     0      2.012    1.949    0.063     0.634     2.529
 O1 #2      N1 #6         32   45     0      1.241    1.233    0.008     0.045     9.420
 O2 #3      N1 #6         32   45     0      1.239    1.233    0.006     0.026     9.420
 O3 #4      N2 #7         32   45     0      1.239    1.233    0.006     0.024     9.420
 O4 #5      N2 #7         32   45     0      1.240    1.233    0.007     0.031     9.420
 N1 #6      C1 #9         45    2     0      1.436    1.430    0.006     0.012     4.725
 N2 #7      C1 #9         45    2     0      1.427    1.430   -0.003     0.004     4.725
 N3 #8      C2 #10        40    2     0      1.416    1.370    0.046     0.851     6.110
 N3 #8      C4 #12        40    1     0      1.488    1.446    0.042     0.568     4.922
 N3 #8      H16 #33       40   28     0      1.035    1.018    0.017     0.133     6.576
 C1 #9      C2 #10         2    2     0      1.361    1.333    0.028     0.515     9.505
 C2 #10     C3 #11         2    1     0      1.522    1.482    0.040     0.476     4.539
 C3 #11     H1 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #11     H2 #19         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C3 #11     H3 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #12     C5 #13         1    1     0      1.600    1.508    0.092     2.185     4.258
 C4 #12     C8 #16         1    1     0      1.544    1.508    0.036     0.360     4.258
 C4 #12     C9 #17         1    1     0      1.544    1.508    0.036     0.361     4.258
 C5 #13     C6 #14         1    1     0      1.538    1.508    0.030     0.266     4.258
 C5 #13     C7 #15         1    1     0      1.540    1.508    0.032     0.298     4.258
 C6 #14     H4 #21         1    5     0      1.097    1.093    0.004     0.006     4.766
 C6 #14     H5 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #14     H6 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #15     H7 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #15     H8 #25         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #15     H9 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     H10 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #16     H11 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #16     H12 #29        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #17     H13 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #17     H14 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #17     H15 #32        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     6.8101


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   N1 #6      O2    32   45   32    0     123.659    128.036     -4.377      0.635      1.467
 O1   N1 #6      C1    32   45    2    0     118.061    118.082     -0.021      0.000      1.294
 O2   N1 #6      C1    32   45    2    0     118.277    118.082      0.195      0.001      1.294
 O3   N2 #7      O4    32   45   32    0     125.475    128.036     -2.561      0.215      1.467
 O3   N2 #7      C1    32   45    2    0     117.041    118.082     -1.041      0.031      1.294
 O4   N2 #7      C1    32   45    2    0     117.407    118.082     -0.675      0.013      1.294
 C2   N3 #8      C4     2   40    1    0     134.424    118.873     15.551      4.717      0.998
 C2   N3 #8      H16    2   40   28    0     112.122    111.053      1.069      0.019      0.767
 C4   N3 #8      H16    1   40   28    0     109.916    112.374     -2.458      0.093      0.689
 N1   C1 #9      N2    45    2   45    0     113.398    108.095      5.303      0.762      1.284
 N1   C1 #9      C2    45    2    2    0     124.367    109.231     15.136      5.363      1.194
 N2   C1 #9      C2    45    2    2    0     122.227    109.231     12.996      4.020      1.194
 N3   C2 #10     C1    40    2    2    0     124.012    126.830     -2.818      0.137      0.773
 N3   C2 #10     C3    40    2    1    0     117.033    118.515     -1.482      0.048      0.982
 C1   C2 #10     C3     2    2    1    0     118.942    122.141     -3.199      0.154      0.672
 C2   C3 #11     H1     2    1    5    0     114.453    110.292      4.161      0.233      0.632
 C2   C3 #11     H2     2    1    5    0     111.162    110.292      0.870      0.010      0.632
 C2   C3 #11     H3     2    1    5    0     110.098    110.292     -0.194      0.001      0.632
 H1   C3 #11     H2     5    1    5    0     104.499    108.836     -4.337      0.219      0.516
 H1   C3 #11     H3     5    1    5    0     106.703    108.836     -2.133      0.052      0.516
 H2   C3 #11     H3     5    1    5    0     109.667    108.836      0.831      0.008      0.516
 N3   C4 #12     C5    40    1    1    0     108.156    108.678     -0.522      0.007      1.130
 N3   C4 #12     C8    40    1    1    0     110.887    108.678      2.209      0.119      1.130
 N3   C4 #12     C9    40    1    1    0     108.695    108.678      0.017      0.000      1.130
 C5   C4 #12     C8     1    1    1    0     108.881    109.608     -0.727      0.010      0.851
 C5   C4 #12     C9     1    1    1    0     111.373    109.608      1.765      0.057      0.851
 C8   C4 #12     C9     1    1    1    0     108.858    109.608     -0.750      0.011      0.851
 BR1  C5 #13     C4    13    1    1    0     109.482    106.820      2.662      0.164      1.078
 BR1  C5 #13     C6    13    1    1    0     104.852    106.820     -1.968      0.093      1.078
 BR1  C5 #13     C7    13    1    1    0     105.075    106.820     -1.745      0.073      1.078
 C4   C5 #13     C6     1    1    1    0     114.810    109.608      5.202      0.486      0.851
 C4   C5 #13     C7     1    1    1    0     112.715    109.608      3.107      0.176      0.851
 C6   C5 #13     C7     1    1    1    0     109.170    109.608     -0.438      0.004      0.851
 C5   C6 #14     H4     1    1    5    0     111.144    110.549      0.595      0.005      0.636
 C5   C6 #14     H5     1    1    5    0     111.908    110.549      1.359      0.025      0.636
 C5   C6 #14     H6     1    1    5    0     112.275    110.549      1.726      0.041      0.636
 H4   C6 #14     H5     5    1    5    0     106.678    108.836     -2.158      0.053      0.516
 H4   C6 #14     H6     5    1    5    0     106.456    108.836     -2.380      0.065      0.516
 H5   C6 #14     H6     5    1    5    0     108.060    108.836     -0.776      0.007      0.516
 C5   C7 #15     H7     1    1    5    0     111.956    110.549      1.407      0.027      0.636
 C5   C7 #15     H8     1    1    5    0     111.500    110.549      0.951      0.013      0.636
 C5   C7 #15     H9     1    1    5    0     111.370    110.549      0.821      0.009      0.636
 H7   C7 #15     H8     5    1    5    0     106.993    108.836     -1.843      0.039      0.516
 H7   C7 #15     H9     5    1    5    0     107.925    108.836     -0.911      0.009      0.516
 H8   C7 #15     H9     5    1    5    0     106.833    108.836     -2.003      0.046      0.516
 C4   C8 #16     H10    1    1    5    0     111.702    110.549      1.153      0.018      0.636
 C4   C8 #16     H11    1    1    5    0     112.007    110.549      1.458      0.029      0.636
 C4   C8 #16     H12    1    1    5    0     112.296    110.549      1.747      0.042      0.636
 H10  C8 #16     H11    5    1    5    0     107.878    108.836     -0.958      0.010      0.516
 H10  C8 #16     H12    5    1    5    0     107.557    108.836     -1.279      0.019      0.516
 H11  C8 #16     H12    5    1    5    0     105.038    108.836     -3.798      0.168      0.516
 C4   C9 #17     H13    1    1    5    0     111.922    110.549      1.373      0.026      0.636
 C4   C9 #17     H14    1    1    5    0     112.207    110.549      1.658      0.038      0.636
 C4   C9 #17     H15    1    1    5    0     111.616    110.549      1.067      0.016      0.636
 H13  C9 #17     H14    5    1    5    0     106.095    108.836     -2.741      0.087      0.516
 H13  C9 #17     H15    5    1    5    0     106.430    108.836     -2.406      0.067      0.516
 H14  C9 #17     H15    5    1    5    0     108.227    108.836     -0.609      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =    18.7938


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   N1 #6      O2    32   45   32    0     123.659     -4.377      0.008     -0.027      0.300
 O2   N1 #6      O1    32   45   32    0     123.659     -4.377      0.006     -0.021      0.300
 O1   N1 #6      C1    32   45    2    0     118.061     -0.021      0.008      0.000      0.300
 C1   N1 #6      O1     2   45   32    0     118.061     -0.021      0.006      0.000      0.300
 O2   N1 #6      C1    32   45    2    0     118.277      0.195      0.006      0.001      0.300
 C1   N1 #6      O2     2   45   32    0     118.277      0.195      0.006      0.001      0.300
 O3   N2 #7      O4    32   45   32    0     125.475     -2.561      0.006     -0.012      0.300
 O4   N2 #7      O3    32   45   32    0     125.475     -2.561      0.007     -0.013      0.300
 O3   N2 #7      C1    32   45    2    0     117.041     -1.041      0.006     -0.005      0.300
 C1   N2 #7      O3     2   45   32    0     117.041     -1.041     -0.003      0.003      0.300
 O4   N2 #7      C1    32   45    2    0     117.407     -0.675      0.007     -0.003      0.300
 C1   N2 #7      O4     2   45   32    0     117.407     -0.675     -0.003      0.002      0.300
 C2   N3 #8      C4     2   40    1    0     134.424     15.551      0.046      0.540      0.300
 C4   N3 #8      C2     1   40    2    0     134.424     15.551      0.042      0.489      0.300
 C2   N3 #8      H16    2   40   28    0     112.122      1.069      0.046      0.042      0.342
 H16  N3 #8      C2    28   40    2    0     112.122      1.069      0.017      0.007      0.156
 C4   N3 #8      H16    1   40   28    0     109.916     -2.458      0.042     -0.061      0.238
 H16  N3 #8      C4    28   40    1    0     109.916     -2.458      0.017     -0.010      0.091
 N1   C1 #9      N2    45    2   45    0     113.398      5.303      0.006      0.024      0.300
 N2   C1 #9      N1    45    2   45    0     113.398      5.303     -0.003     -0.013      0.300
 N1   C1 #9      C2    45    2    2    0     124.367     15.136      0.006      0.068      0.300
 C2   C1 #9      N1     2    2   45    0     124.367     15.136      0.028      0.322      0.300
 N2   C1 #9      C2    45    2    2    0     122.227     12.996     -0.003     -0.032      0.300
 C2   C1 #9      N2     2    2   45    0     122.227     12.996      0.028      0.276      0.300
 N3   C2 #10     C1    40    2    2    0     124.012     -2.818      0.046     -0.127      0.390
 C1   C2 #10     N3     2    2   40    0     124.012     -2.818      0.028     -0.058      0.289
 N3   C2 #10     C3    40    2    1    0     117.033     -1.482      0.046     -0.051      0.300
 C3   C2 #10     N3     1    2   40    0     117.033     -1.482      0.040     -0.044      0.300
 C1   C2 #10     C3     2    2    1    0     118.942     -3.199      0.028     -0.047      0.207
 C3   C2 #10     C1     1    2    2    0     118.942     -3.199      0.040     -0.065      0.203
 C2   C3 #11     H1     2    1    5    0     114.453      4.161      0.040      0.097      0.234
 H1   C3 #11     C2     5    1    2    0     114.453      4.161      0.000      0.000      0.088
 C2   C3 #11     H2     2    1    5    0     111.162      0.870      0.040      0.020      0.234
 H2   C3 #11     C2     5    1    2    0     111.162      0.870     -0.001      0.000      0.088
 C2   C3 #11     H3     2    1    5    0     110.098     -0.194      0.040     -0.005      0.234
 H3   C3 #11     C2     5    1    2    0     110.098     -0.194      0.001      0.000      0.088
 H1   C3 #11     H2     5    1    5    0     104.499     -4.337      0.000      0.000      0.115
 H2   C3 #11     H1     5    1    5    0     104.499     -4.337     -0.001      0.002      0.115
 H1   C3 #11     H3     5    1    5    0     106.703     -2.133      0.000      0.000      0.115
 H3   C3 #11     H1     5    1    5    0     106.703     -2.133      0.001     -0.001      0.115
 H2   C3 #11     H3     5    1    5    0     109.667      0.831     -0.001      0.000      0.115
 H3   C3 #11     H2     5    1    5    0     109.667      0.831      0.001      0.000      0.115
 N3   C4 #12     C5    40    1    1    0     108.156     -0.522      0.042     -0.016      0.300
 C5   C4 #12     N3     1    1   40    0     108.156     -0.522      0.092     -0.036      0.300
 N3   C4 #12     C8    40    1    1    0     110.887      2.209      0.042      0.070      0.300
 C8   C4 #12     N3     1    1   40    0     110.887      2.209      0.036      0.059      0.300
 N3   C4 #12     C9    40    1    1    0     108.695      0.017      0.042      0.001      0.300
 C9   C4 #12     N3     1    1   40    0     108.695      0.017      0.036      0.000      0.300
 C5   C4 #12     C8     1    1    1    0     108.881     -0.727      0.092     -0.035      0.206
 C8   C4 #12     C5     1    1    1    0     108.881     -0.727      0.036     -0.013      0.206
 C5   C4 #12     C9     1    1    1    0     111.373      1.765      0.092      0.084      0.206
 C9   C4 #12     C5     1    1    1    0     111.373      1.765      0.036      0.032      0.206
 C8   C4 #12     C9     1    1    1    0     108.858     -0.750      0.036     -0.014      0.206
 C9   C4 #12     C8     1    1    1    0     108.858     -0.750      0.036     -0.014      0.206
 BR1  C5 #13     C4    13    1    1    0     109.482      2.662      0.063      0.210      0.500
 C4   C5 #13     BR1    1    1   13    0     109.482      2.662      0.092      0.185      0.300
 BR1  C5 #13     C6    13    1    1    0     104.852     -1.968      0.063     -0.155      0.500
 C6   C5 #13     BR1    1    1   13    0     104.852     -1.968      0.030     -0.045      0.300
 BR1  C5 #13     C7    13    1    1    0     105.075     -1.745      0.063     -0.138      0.500
 C7   C5 #13     BR1    1    1   13    0     105.075     -1.745      0.032     -0.042      0.300
 C4   C5 #13     C6     1    1    1    0     114.810      5.202      0.092      0.249      0.206
 C6   C5 #13     C4     1    1    1    0     114.810      5.202      0.030      0.082      0.206
 C4   C5 #13     C7     1    1    1    0     112.715      3.107      0.092      0.149      0.206
 C7   C5 #13     C4     1    1    1    0     112.715      3.107      0.032      0.052      0.206
 C6   C5 #13     C7     1    1    1    0     109.170     -0.438      0.030     -0.007      0.206
 C7   C5 #13     C6     1    1    1    0     109.170     -0.438      0.032     -0.007      0.206
 C5   C6 #14     H4     1    1    5    0     111.144      0.595      0.030      0.010      0.227
 H4   C6 #14     C5     5    1    1    0     111.144      0.595      0.004      0.000      0.070
 C5   C6 #14     H5     1    1    5    0     111.908      1.359      0.030      0.024      0.227
 H5   C6 #14     C5     5    1    1    0     111.908      1.359      0.001      0.000      0.070
 C5   C6 #14     H6     1    1    5    0     112.275      1.726      0.030      0.030      0.227
 H6   C6 #14     C5     5    1    1    0     112.275      1.726      0.002      0.001      0.070
 H4   C6 #14     H5     5    1    5    0     106.678     -2.158      0.004     -0.003      0.115
 H5   C6 #14     H4     5    1    5    0     106.678     -2.158      0.001      0.000      0.115
 H4   C6 #14     H6     5    1    5    0     106.456     -2.380      0.004     -0.003      0.115
 H6   C6 #14     H4     5    1    5    0     106.456     -2.380      0.002     -0.001      0.115
 H5   C6 #14     H6     5    1    5    0     108.060     -0.776      0.001      0.000      0.115
 H6   C6 #14     H5     5    1    5    0     108.060     -0.776      0.002      0.000      0.115
 C5   C7 #15     H7     1    1    5    0     111.956      1.407      0.032      0.026      0.227
 H7   C7 #15     C5     5    1    1    0     111.956      1.407      0.002      0.001      0.070
 C5   C7 #15     H8     1    1    5    0     111.500      0.951      0.032      0.017      0.227
 H8   C7 #15     C5     5    1    1    0     111.500      0.951      0.004      0.001      0.070
 C5   C7 #15     H9     1    1    5    0     111.370      0.821      0.032      0.015      0.227
 H9   C7 #15     C5     5    1    1    0     111.370      0.821      0.002      0.000      0.070
 H7   C7 #15     H8     5    1    5    0     106.993     -1.843      0.002     -0.001      0.115
 H8   C7 #15     H7     5    1    5    0     106.993     -1.843      0.004     -0.002      0.115
 H7   C7 #15     H9     5    1    5    0     107.925     -0.911      0.002     -0.001      0.115
 H9   C7 #15     H7     5    1    5    0     107.925     -0.911      0.002     -0.001      0.115
 H8   C7 #15     H9     5    1    5    0     106.833     -2.003      0.004     -0.002      0.115
 H9   C7 #15     H8     5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 C4   C8 #16     H10    1    1    5    0     111.702      1.153      0.036      0.023      0.227
 H10  C8 #16     C4     5    1    1    0     111.702      1.153      0.002      0.000      0.070
 C4   C8 #16     H11    1    1    5    0     112.007      1.458      0.036      0.030      0.227
 H11  C8 #16     C4     5    1    1    0     112.007      1.458      0.001      0.000      0.070
 C4   C8 #16     H12    1    1    5    0     112.296      1.747      0.036      0.035      0.227
 H12  C8 #16     C4     5    1    1    0     112.296      1.747      0.000      0.000      0.070
 H10  C8 #16     H11    5    1    5    0     107.878     -0.958      0.002     -0.001      0.115
 H11  C8 #16     H10    5    1    5    0     107.878     -0.958      0.001      0.000      0.115
 H10  C8 #16     H12    5    1    5    0     107.557     -1.279      0.002     -0.001      0.115
 H12  C8 #16     H10    5    1    5    0     107.557     -1.279      0.000      0.000      0.115
 H11  C8 #16     H12    5    1    5    0     105.038     -3.798      0.001     -0.001      0.115
 H12  C8 #16     H11    5    1    5    0     105.038     -3.798      0.000      0.000      0.115
 C4   C9 #17     H13    1    1    5    0     111.922      1.373      0.036      0.028      0.227
 H13  C9 #17     C4     5    1    1    0     111.922      1.373      0.001      0.000      0.070
 C4   C9 #17     H14    1    1    5    0     112.207      1.658      0.036      0.034      0.227
 H14  C9 #17     C4     5    1    1    0     112.207      1.658      0.001      0.000      0.070
 C4   C9 #17     H15    1    1    5    0     111.616      1.067      0.036      0.022      0.227
 H15  C9 #17     C4     5    1    1    0     111.616      1.067      0.002      0.000      0.070
 H13  C9 #17     H14    5    1    5    0     106.095     -2.741      0.001     -0.001      0.115
 H14  C9 #17     H13    5    1    5    0     106.095     -2.741      0.001     -0.001      0.115
 H13  C9 #17     H15    5    1    5    0     106.430     -2.406      0.001      0.000      0.115
 H15  C9 #17     H13    5    1    5    0     106.430     -2.406      0.002     -0.001      0.115
 H14  C9 #17     H15    5    1    5    0     108.227     -0.609      0.001      0.000      0.115
 H15  C9 #17     H14    5    1    5    0     108.227     -0.609      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.2241


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   N1   O2   C1 #9         32 45 32  2        -0.537       0.001      0.150
 O1   N1   C1   O2 #3         32 45  2 32         0.507       0.001      0.150
 O2   N1   C1   O1 #2         32 45  2 32        -0.508       0.001      0.150
 O3   N2   O4   C1 #9         32 45 32  2         2.921       0.028      0.150
 O3   N2   C1   O4 #5         32 45  2 32        -2.671       0.023      0.150
 O4   N2   C1   O3 #4         32 45  2 32         2.680       0.024      0.150
 C2   N3   C4   H16 #33        2 40  1 28        22.166      -0.054     -0.005
 C2   N3   H16  C4 #12         2 40 28  1       -16.910      -0.031     -0.005
 C4   N3   H16  C2 #10         1 40 28  2        16.654      -0.030     -0.005
 N1   C1   N2   C2 #10        45  2 45  2        -0.872       0.000      0.020
 N1   C1   C2   N2 #7         45  2  2 45         0.970       0.000      0.020
 N2   C1   C2   N1 #6         45  2  2 45        -0.946       0.000      0.020
 N3   C2   C1   C3 #11        40  2  2  1        -1.180       0.001      0.020
 N3   C2   C3   C1 #9         40  2  1  2         1.098       0.001      0.020
 C1   C2   C3   N3 #8          2  2  1 40        -1.118       0.001      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0350


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C5 #13     C4 #12     N3       13   1   1  40     0      53.247     0.009   0.000   0.000   0.300
 BR1  C5 #13     C4 #12     C8       13   1   1   1     0     173.825     0.008   0.000   0.000   0.300
 BR1  C5 #13     C4 #12     C9       13   1   1   1     0     -66.131     0.008   0.000   0.000   0.300
 BR1  C5 #13     C6 #14     H4       13   1   1   5     0     -59.228     0.000   0.000   0.000   0.300
 BR1  C5 #13     C6 #14     H5       13   1   1   5     0    -178.384     0.001   0.000   0.000   0.300
 BR1  C5 #13     C6 #14     H6       13   1   1   5     0      59.892     0.000   0.000   0.000   0.300
 BR1  C5 #13     C7 #15     H7       13   1   1   5     0     -64.792     0.005   0.000   0.000   0.300
 BR1  C5 #13     C7 #15     H8       13   1   1   5     0      55.040     0.005   0.000   0.000   0.300
 BR1  C5 #13     C7 #15     H9       13   1   1   5     0     174.273     0.007   0.000   0.000   0.300
 O1   N1 #6      C1 #9      N2       32  45   2  45     0     156.824     0.341   0.000   2.200   0.000
 O1   N1 #6      C1 #9      C2       32  45   2   2     0     -24.232     0.373   0.000   2.212   0.000
 O2   N1 #6      C1 #9      N2       32  45   2  45     0     -23.751     0.357   0.000   2.200   0.000
 O2   N1 #6      C1 #9      C2       32  45   2   2     0     155.192     0.389   0.000   2.212   0.000
 O3   N2 #7      C1 #9      N1       32  45   2  45     0     -77.353     2.095   0.000   2.200   0.000
 O3   N2 #7      C1 #9      C2       32  45   2   2     0     103.678     2.088   0.000   2.212   0.000
 O4   N2 #7      C1 #9      N1       32  45   2  45     0     105.656     2.040   0.000   2.200   0.000
 O4   N2 #7      C1 #9      C2       32  45   2   2     0     -73.313     2.030   0.000   2.212   0.000
 N1   C1 #9      C2 #10     N3       45   2   2  40     0      -1.577     0.009   0.000  12.000   0.000
 N1   C1 #9      C2 #10     C3       45   2   2   1     0     179.771     0.000   0.000  12.000   0.000
 N2   C1 #9      C2 #10     N3       45   2   2  40     0     177.276     0.027   0.000  12.000   0.000
 N2   C1 #9      C2 #10     C3       45   2   2   1     0      -1.375     0.007   0.000  12.000   0.000
 N3   C2 #10     C3 #11     H1       40   2   1   5     0     170.454     0.000   0.000   0.000   0.000
 N3   C2 #10     C3 #11     H2       40   2   1   5     0      52.358     0.000   0.000   0.000   0.000
 N3   C2 #10     C3 #11     H3       40   2   1   5     0     -69.374     0.000   0.000   0.000   0.000
 N3   C4 #12     C5 #13     C6       40   1   1   1     0     170.833     0.017   0.000   0.000   0.300
 N3   C4 #12     C5 #13     C7       40   1   1   1     0     -63.315     0.002   0.000   0.000   0.300
 N3   C4 #12     C8 #16     H10      40   1   1   5     0      43.743     0.051   0.000   0.000   0.300
 N3   C4 #12     C8 #16     H11      40   1   1   5     0     164.890     0.045   0.000   0.000   0.300
 N3   C4 #12     C8 #16     H12      40   1   1   5     0     -77.193     0.057   0.000   0.000   0.300
 N3   C4 #12     C9 #17     H13      40   1   1   5     0      58.933     0.000   0.000   0.000   0.300
 N3   C4 #12     C9 #17     H14      40   1   1   5     0     -60.215     0.000   0.000   0.000   0.300
 N3   C4 #12     C9 #17     H15      40   1   1   5     0     178.105     0.001   0.000   0.000   0.300
 C1   C2 #10     N3 #8      C4        2   2  40   1     0     170.023     0.111   0.000   3.700   0.000
 C1   C2 #10     N3 #8      H16       2   2  40  28     0      14.057    -0.240   0.000   3.756  -0.530
 C1   C2 #10     C3 #11     H1        2   2   1   5     0     -10.801    -0.011   0.501  -0.410  -0.535
 C1   C2 #10     C3 #11     H2        2   2   1   5     0    -128.897    -0.662   0.501  -0.410  -0.535
 C1   C2 #10     C3 #11     H3        2   2   1   5     0     109.371    -0.692   0.501  -0.410  -0.535
 C2   N3 #8      C4 #12     C5        2  40   1   1     0     169.499     0.018   0.000   0.000   0.250
 C2   N3 #8      C4 #12     C8        2  40   1   1     0      50.182     0.016   0.000   0.000   0.250
 C2   N3 #8      C4 #12     C9        2  40   1   1     0     -69.445     0.015   0.000   0.000   0.250
 C3   C2 #10     N3 #8      C4        1   2  40   1     0     -11.302     0.142   0.000   3.700   0.000
 C3   C2 #10     N3 #8      H16       1   2  40  28     0    -167.268     0.180   0.000   3.700   0.000
 C4   C5 #13     C6 #14     H4        1   1   1   5     0    -179.407     0.000   0.639  -0.630   0.264
 C4   C5 #13     C6 #14     H5        1   1   1   5     0      61.436    -0.013   0.639  -0.630   0.264
 C4   C5 #13     C6 #14     H6        1   1   1   5     0     -60.287     0.003   0.639  -0.630   0.264
 C4   C5 #13     C7 #15     H7        1   1   1   5     0      54.364     0.095   0.639  -0.630   0.264
 C4   C5 #13     C7 #15     H8        1   1   1   5     0     174.197     0.001   0.639  -0.630   0.264
 C4   C5 #13     C7 #15     H9        1   1   1   5     0     -66.571    -0.076   0.639  -0.630   0.264
 C5   C4 #12     N3 #8      H16       1   1  40  28     0     -34.160     0.098   0.000   0.000   0.250
 C5   C4 #12     C8 #16     H10       1   1   1   5     0     -75.138    -0.148   0.639  -0.630   0.264
 C5   C4 #12     C8 #16     H11       1   1   1   5     0      46.009     0.249   0.639  -0.630   0.264
 C5   C4 #12     C8 #16     H12       1   1   1   5     0     163.925     0.008   0.639  -0.630   0.264
 C5   C4 #12     C9 #17     H13       1   1   1   5     0     177.990     0.000   0.639  -0.630   0.264
 C5   C4 #12     C9 #17     H14       1   1   1   5     0      58.842     0.024   0.639  -0.630   0.264
 C5   C4 #12     C9 #17     H15       1   1   1   5     0     -62.838    -0.032   0.639  -0.630   0.264
 C6   C5 #13     C4 #12     C8        1   1   1   1     0     -68.589     0.677   0.103   0.681   0.332
 C6   C5 #13     C4 #12     C9        1   1   1   1     0      51.455     0.517   0.103   0.681   0.332
 C6   C5 #13     C7 #15     H7        1   1   1   5     0    -176.797     0.000   0.639  -0.630   0.264
 C6   C5 #13     C7 #15     H8        1   1   1   5     0     -56.965     0.053   0.639  -0.630   0.264
 C6   C5 #13     C7 #15     H9        1   1   1   5     0      62.268    -0.024   0.639  -0.630   0.264
 C7   C5 #13     C4 #12     C8        1   1   1   1     0      57.263     0.563   0.103   0.681   0.332
 C7   C5 #13     C4 #12     C9        1   1   1   1     0     177.307     0.003   0.103   0.681   0.332
 C7   C5 #13     C6 #14     H4        1   1   1   5     0      52.924     0.120   0.639  -0.630   0.264
 C7   C5 #13     C6 #14     H5        1   1   1   5     0     -66.232    -0.072   0.639  -0.630   0.264
 C7   C5 #13     C6 #14     H6        1   1   1   5     0     172.044     0.002   0.639  -0.630   0.264
 C8   C4 #12     N3 #8      H16       1   1  40  28     0    -153.478     0.102   0.000   0.000   0.250
 C8   C4 #12     C9 #17     H13       1   1   1   5     0     -61.952    -0.020   0.639  -0.630   0.264
 C8   C4 #12     C9 #17     H14       1   1   1   5     0     178.900     0.000   0.639  -0.630   0.264
 C8   C4 #12     C9 #17     H15       1   1   1   5     0      57.220     0.049   0.639  -0.630   0.264
 C9   C4 #12     N3 #8      H16       1   1  40  28     0      86.895     0.105   0.000   0.000   0.250
 C9   C4 #12     C8 #16     H10       1   1   1   5     0     163.273     0.009   0.639  -0.630   0.264
 C9   C4 #12     C8 #16     H11       1   1   1   5     0     -75.580    -0.150   0.639  -0.630   0.264
 C9   C4 #12     C8 #16     H12       1   1   1   5     0      42.336     0.322   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =    11.3110


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    80.443    33.332    80.030   -46.698    35.801    11.311

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      BR1 #1      3.539    0.069    0.776   -0.707   11.065  4.049  0.147 
 O3 #4      O1 #2       3.962   -0.061    0.024   -0.084   22.381  3.620  0.076 
 O3 #4      O2 #3       3.141    0.054    0.438   -0.384   28.136  3.620  0.076 
 O4 #5      O2 #3       3.231   -0.006    0.314   -0.320   27.368  3.620  0.076 
 N1 #6      BR1 #1      4.616   -0.127    0.047   -0.174  -13.679  4.193  0.163 
 N1 #6      O3 #4       2.979    0.708    1.447   -0.739  -35.730  3.850  0.070 
 N1 #6      O4 #5       3.213    0.178    0.632   -0.454  -33.164  3.850  0.070 
 N2 #7      O1 #2       3.499   -0.030    0.232   -0.261  -30.495  3.850  0.070 
 N2 #7      O2 #3       2.645    3.019    4.597   -1.578  -40.156  3.850  0.070 
 N3 #8      BR1 #1      3.141    2.104    3.995   -1.891   15.601  4.139  0.158 
 N3 #8      O1 #2       2.729    1.730    2.889   -1.160   54.004  3.767  0.072 
 N3 #8      O2 #3       4.135   -0.057    0.021   -0.078   35.856  3.767  0.072 
 N3 #8      O4 #5       4.346   -0.045    0.011   -0.056   34.135  3.767  0.072 
 N3 #8      N1 #6       2.964    1.155    2.094   -0.939  -60.007  3.962  0.072 
 N3 #8      N2 #7       3.763   -0.063    0.138   -0.201  -47.440  3.962  0.072 
 C1 #9      BR1 #1      4.992   -0.094    0.021   -0.115   -6.192  4.265  0.162 
 C2 #10     BR1 #1      4.432   -0.153    0.099   -0.251    0.651  4.265  0.162 
 C2 #10     O1 #2       2.827    1.805    2.932   -1.127    1.720  3.955  0.064 
 C2 #10     O2 #3       3.532   -0.006    0.263   -0.269    1.381  3.955  0.064 
 C2 #10     O3 #4       3.244    0.241    0.708   -0.467    1.502  3.955  0.064 
 C2 #10     O4 #5       3.037    0.725    1.437   -0.712    1.602  3.955  0.064 
 C3 #11     O1 #2       4.326   -0.046    0.012   -0.058   -5.453  3.795  0.069 
 C3 #11     O3 #4       3.542   -0.052    0.164   -0.216   -6.643  3.795  0.069 
 C3 #11     O4 #5       3.137    0.218    0.694   -0.476   -7.488  3.795  0.069 
 C3 #11     N1 #6       3.846   -0.067    0.109   -0.176    7.382  3.984  0.070 
 C3 #11     N2 #7       2.861    1.854    3.040   -1.186    9.879  3.984  0.070 
 C4 #12     O1 #2       4.007   -0.063    0.034   -0.097  -15.712  3.795  0.069 
 C4 #12     N1 #6       4.424   -0.052    0.018   -0.070   22.889  3.984  0.070 
 C4 #12     C1 #9       3.889   -0.060    0.120   -0.181    9.540  4.075  0.067 
 C4 #12     C3 #11      3.171    0.358    0.911   -0.553    3.944  3.938  0.068 
 C5 #13     O1 #2       4.317   -0.046    0.013   -0.059   -9.095  3.795  0.069 
 C5 #13     C2 #10      3.902   -0.061    0.115   -0.177   -0.554  4.075  0.067 
 C6 #14     N3 #8       3.897   -0.070    0.074   -0.144    0.000  3.914  0.070 
 C7 #15     N3 #8       3.047    0.646    1.355   -0.709    0.000  3.914  0.070 
 C7 #15     C2 #10      4.297   -0.060    0.033   -0.094    0.000  4.075  0.067 
 C8 #16     BR1 #1      4.349   -0.145    0.087   -0.232    0.000  4.157  0.156 
 C8 #16     C1 #9       4.549   -0.049    0.016   -0.065    0.000  4.075  0.067 
 C8 #16     C2 #10      3.227    0.470    1.075   -0.605    0.000  4.075  0.067 
 C8 #16     C3 #11      3.094    0.543    1.192   -0.649    0.000  3.938  0.068 
 C8 #16     C6 #14      3.183    0.335    0.875   -0.540    0.000  3.938  0.068 
 C8 #16     C7 #15      3.028    0.750    1.494   -0.744    0.000  3.938  0.068 
 C9 #17     BR1 #1      3.389    0.654    1.827   -1.173    0.000  4.157  0.156 
 C9 #17     C1 #9       4.465   -0.053    0.020   -0.073    0.000  4.075  0.067 
 C9 #17     C2 #10      3.311    0.298    0.810   -0.512    0.000  4.075  0.067 
 C9 #17     C3 #11      3.558   -0.022    0.240   -0.263    0.000  3.938  0.068 
 C9 #17     C6 #14      3.066    0.623    1.310   -0.687    0.000  3.938  0.068 
 C9 #17     C7 #15      3.971   -0.067    0.061   -0.128    0.000  3.938  0.068 
 H1 #18     O3 #4       2.940    0.018    0.185   -0.167    0.000  3.368  0.034 
 H1 #18     O4 #5       2.625    0.312    0.659   -0.347    0.000  3.368  0.034 
 H1 #18     N2 #7       2.444    1.622    2.380   -0.758    0.000  3.667  0.028 
 H1 #18     N3 #8       3.451   -0.029    0.045   -0.073    0.000  3.563  0.030 
 H1 #18     C1 #9       2.648    0.894    1.393   -0.500    0.000  3.793  0.025 
 H2 #19     N2 #7       3.704   -0.028    0.024   -0.052    0.000  3.667  0.028 
 H2 #19     N3 #8       2.758    0.298    0.610   -0.312    0.000  3.563  0.030 
 H2 #19     C1 #9       3.257    0.027    0.160   -0.133    0.000  3.793  0.025 
 H2 #19     C4 #12      2.992    0.078    0.265   -0.187    0.000  3.599  0.028 
 H2 #19     C8 #16      2.920    0.130    0.348   -0.218    0.000  3.599  0.028 
 H2 #19     C9 #17      2.938    0.115    0.324   -0.210    0.000  3.599  0.028 
 H3 #20     O4 #5       3.395   -0.034    0.031   -0.065    0.000  3.368  0.034 
 H3 #20     N2 #7       3.481   -0.024    0.054   -0.078    0.000  3.667  0.028 
 H3 #20     N3 #8       2.862    0.164    0.411   -0.246    0.000  3.563  0.030 
 H3 #20     C1 #9       3.134    0.078    0.248   -0.170    0.000  3.793  0.025 
 H3 #20     C4 #12      3.319   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H3 #20     C8 #16      2.771    0.305    0.611   -0.306    0.000  3.599  0.028 
 H4 #21     BR1 #1      2.965    0.710    1.356   -0.647    0.000  3.900  0.055 
 H4 #21     C4 #12      3.595   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H4 #21     C7 #15      2.706    0.423    0.779   -0.356    0.000  3.599  0.028 
 H5 #22     BR1 #1      3.849   -0.055    0.065   -0.119    0.000  3.900  0.055 
 H5 #22     C4 #12      2.930    0.121    0.335   -0.214    0.000  3.599  0.028 
 H5 #22     C7 #15      2.823    0.230    0.502   -0.271    0.000  3.599  0.028 
 H5 #22     C8 #16      2.901    0.146    0.373   -0.228    0.000  3.599  0.028 
 H5 #22     C9 #17      3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H6 #23     BR1 #1      2.988    0.639    1.255   -0.616    0.000  3.900  0.055 
 H6 #23     C4 #12      2.927    0.124    0.338   -0.215    0.000  3.599  0.028 
 H6 #23     C7 #15      3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H6 #23     C8 #16      3.632   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H6 #23     C9 #17      2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H7 #24     BR1 #1      3.040    0.496    1.048   -0.552    0.000  3.900  0.055 
 H7 #24     N3 #8       2.699    0.405    0.764   -0.359    0.000  3.563  0.030 
 H7 #24     C2 #10      3.763   -0.025    0.027   -0.052    0.000  3.793  0.025 
 H7 #24     C4 #12      2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H7 #24     C6 #14      3.481   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H7 #24     C8 #16      3.327   -0.018    0.075   -0.094    0.000  3.599  0.028 
 H8 #25     BR1 #1      2.936    0.812    1.501   -0.689    0.000  3.900  0.055 
 H8 #25     C4 #12      3.574   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H8 #25     C6 #14      2.743    0.351    0.677   -0.326    0.000  3.599  0.028 
 H8 #25     H4 #21      2.480    0.054    0.194   -0.139    0.000  2.970  0.022 
 H9 #26     BR1 #1      3.849   -0.055    0.065   -0.119    0.000  3.900  0.055 
 H9 #26     N3 #8       3.535   -0.030    0.033   -0.063    0.000  3.563  0.030 
 H9 #26     C4 #12      2.926    0.125    0.340   -0.215    0.000  3.599  0.028 
 H9 #26     C6 #14      2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H9 #26     C8 #16      2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H9 #26     H4 #21      3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9 #26     H5 #22      2.655   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H10 #27    N3 #8       2.659    0.495    0.890   -0.395    0.000  3.563  0.030 
 H10 #27    C2 #10      3.230    0.036    0.176   -0.140    0.000  3.793  0.025 
 H10 #27    C3 #11      3.157    0.010    0.142   -0.132    0.000  3.599  0.028 
 H10 #27    C5 #13      2.936    0.116    0.327   -0.211    0.000  3.599  0.028 
 H10 #27    C6 #14      3.761   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H10 #27    C7 #15      2.835    0.215    0.479   -0.264    0.000  3.599  0.028 
 H10 #27    C9 #17      3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H10 #27    H3 #20      2.547    0.025    0.142   -0.117    0.000  2.970  0.022 
 H10 #27    H7 #24      2.915   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H10 #27    H9 #26      2.365    0.139    0.328   -0.189    0.000  2.970  0.022 
 H11 #28    N3 #8       3.443   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H11 #28    C5 #13      2.701    0.433    0.793   -0.360    0.000  3.599  0.028 
 H11 #28    C6 #14      2.770    0.307    0.614   -0.307    0.000  3.599  0.028 
 H11 #28    C7 #15      3.176    0.006    0.132   -0.127    0.000  3.599  0.028 
 H11 #28    C9 #17      2.905    0.143    0.368   -0.226    0.000  3.599  0.028 
 H11 #28    H5 #22      2.158    0.498    0.838   -0.340    0.000  2.970  0.022 
 H11 #28    H9 #26      2.699   -0.009    0.071   -0.081    0.000  2.970  0.022 
 H12 #29    N3 #8       2.920    0.113    0.330   -0.217    0.000  3.563  0.030 
 H12 #29    C2 #10      3.232    0.036    0.175   -0.139    0.000  3.793  0.025 
 H12 #29    C3 #11      2.607    0.675    1.128   -0.452    0.000  3.599  0.028 
 H12 #29    C5 #13      3.520   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H12 #29    C9 #17      2.648    0.559    0.968   -0.409    0.000  3.599  0.028 
 H12 #29    H2 #19      2.213    0.365    0.654   -0.289    0.000  2.970  0.022 
 H12 #29    H3 #20      2.300    0.215    0.441   -0.226    0.000  2.970  0.022 
 H13 #30    BR1 #1      4.332   -0.041    0.014   -0.055    0.000  3.900  0.055 
 H13 #30    N3 #8       2.727    0.351    0.687   -0.336    0.000  3.563  0.030 
 H13 #30    C2 #10      3.094    0.102    0.287   -0.185    0.000  3.793  0.025 
 H13 #30    C3 #11      2.974    0.089    0.283   -0.194    0.000  3.599  0.028 
 H13 #30    C5 #13      3.564   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H13 #30    C8 #16      2.788    0.278    0.571   -0.294    0.000  3.599  0.028 
 H13 #30    H2 #19      2.138    0.556    0.916   -0.361    0.000  2.970  0.022 
 H13 #30    H12 #29     2.487    0.050    0.187   -0.137    0.000  2.970  0.022 
 H14 #31    BR1 #1      2.922    0.866    1.576   -0.711    0.000  3.900  0.055 
 H14 #31    N3 #8       2.742    0.325    0.650   -0.325    0.000  3.563  0.030 
 H14 #31    C2 #10      3.606   -0.022    0.047   -0.068    0.000  3.793  0.025 
 H14 #31    C5 #13      2.853    0.195    0.448   -0.254    0.000  3.599  0.028 
 H14 #31    C6 #14      3.354   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H14 #31    C8 #16      3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H14 #31    H6 #23      2.881   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H15 #32    BR1 #1      3.865   -0.055    0.062   -0.116    0.000  3.900  0.055 
 H15 #32    N3 #8       3.430   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H15 #32    C5 #13      2.876    0.170    0.410   -0.240    0.000  3.599  0.028 
 H15 #32    C6 #14      2.763    0.317    0.628   -0.311    0.000  3.599  0.028 
 H15 #32    C8 #16      2.746    0.346    0.670   -0.324    0.000  3.599  0.028 
 H15 #32    H5 #22      2.933   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H15 #32    H6 #23      2.244    0.304    0.569   -0.265    0.000  2.970  0.022 
 H15 #32    H11 #28     2.718   -0.011    0.065   -0.077    0.000  2.970  0.022 
 H15 #32    H12 #29     2.872   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H16 #33    BR1 #1      2.454    0.006    0.170   -0.164  -12.203  2.778  0.036 
 H16 #33    O1 #2       1.946    0.166    0.352   -0.186  -34.596  2.494  0.019 
 H16 #33    N1 #6       2.558    0.363    0.728   -0.366   42.552  3.321  0.034 
 H16 #33    C1 #9       2.585    0.411    0.782   -0.371   15.453  3.403  0.031 
 H16 #33    C3 #11      3.395   -0.031    0.021   -0.052    3.996  3.276  0.033 
 H16 #33    C5 #13      2.506    0.393    0.768   -0.375    8.963  3.276  0.033 
 H16 #33    C7 #15      3.027   -0.022    0.089   -0.111    0.000  3.276  0.033 
 H16 #33    C8 #16      3.355   -0.032    0.024   -0.057    0.000  3.276  0.033 
 H16 #33    C9 #17      2.895    0.005    0.153   -0.148    0.000  3.276  0.033 
 H16 #33    H7 #24      2.585   -0.014    0.056   -0.070    0.000  2.792  0.021 
 H16 #33    H14 #31     2.797   -0.021    0.021   -0.042    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VAYKUB

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N4 #1        58    C9 #2        37    N5 #3        38    C10 #4       37
 C11 #5       37    C12 #6       37    C13 #7        1    N6 #8        40
 C14 #9        1    O2 #10        6    C15 #11       1    C16 #12       1
 H14 #13      36    H15 #14      28    H16 #15      28    H17 #16       5
 H18 #17       5    H19 #18       5    H20 #19       5    H21 #20       5
 H22 #21       5    H23 #22       5    H24 #23       5    H25 #24       5
 H26 #25       5    H27 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N4 #1       NPD+   C9 #2       CB     N5 #3       NPYD   C10 #4      CB  
 C11 #5      CB     C12 #6      CB     C13 #7      CR     N6 #8       NC=C
 C14 #9      CR     O2 #10      OR     C15 #11     CR     C16 #12     CR  
 H14 #13     HPD+   H15 #14     HNCC   H16 #15     HNCC   H17 #16     HC  
 H18 #17     HC     H19 #18     HC     H20 #19     HC     H21 #20     HC  
 H22 #21     HC     H23 #22     HC     H24 #23     HC     H25 #24     HC  
 H26 #25     HC     H27 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N4 #1     -0.179    C9 #2      0.527    N5 #3     -0.620    C10 #4     0.410
 C11 #5    -0.143    C12 #6     0.211    C13 #7     0.143    N6 #8     -0.900
 C14 #9     0.423    O2 #10    -0.560    C15 #11    0.280    C16 #12    0.000
 H14 #13    0.457    H15 #14    0.400    H16 #15    0.400    H17 #16    0.150
 H18 #17    0.000    H19 #18    0.000    H20 #19    0.000    H21 #20    0.000
 H22 #21    0.000    H23 #22    0.000    H24 #23    0.000    H25 #24    0.000
 H26 #25    0.000    H27 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N4 #1      1.000    C9 #2      0.000    N5 #3      0.000    C10 #4     0.000
 C11 #5     0.000    C12 #6     0.000    C13 #7     0.000    N6 #8      0.000
 C14 #9     0.000    O2 #10     0.000    C15 #11    0.000    C16 #12    0.000
 H14 #13    0.000    H15 #14    0.000    H16 #15    0.000    H17 #16    0.000
 H18 #17    0.000    H19 #18    0.000    H20 #19    0.000    H21 #20    0.000
 H22 #21    0.000    H23 #22    0.000    H24 #23    0.000    H25 #24    0.000
 H26 #25    0.000    H27 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -45.36228
 
 Bond Stretching          0.87386
 Angle Bending            4.36084
 Out-of-Plane Bending     0.66900
 Stretch-Bend             0.31590
 Bond Torsion
     Rotatable Bonds      5.08307
     Ring Bonds           0.07681
     Total Torsion        5.15988
 Nonbonded
     vdW Repulsion       40.58457
     vdW Attraction     -20.27018
     Net vdW             20.31439
 Electrostatic          -77.05615
 
     RMS gradient =  9.11E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N4 #1      C9 #2         58   37     0      1.338    1.326    0.012     0.078     7.432
 N4 #1      C12 #6        58   37     0      1.338    1.326    0.012     0.077     7.432
 N4 #1      H14 #13       58   36     0      1.018    1.019   -0.001     0.001     6.610
 C9 #2      N5 #3         37   38     0      1.351    1.333    0.018     0.128     5.737
 C9 #2      C13 #7        37    1     0      1.495    1.486    0.009     0.028     4.957
 N5 #3      C10 #4        38   37     0      1.342    1.333    0.009     0.034     5.737
 C10 #4     C11 #5        37   37     0      1.389    1.374    0.015     0.090     5.573
 C10 #4     N6 #8         37   40     0      1.385    1.398   -0.013     0.079     6.168
 C11 #5     C12 #6        37   37     0      1.392    1.374    0.018     0.123     5.573
 C11 #5     C14 #9        37    1     0      1.504    1.486    0.018     0.106     4.957
 C12 #6     H17 #16       37    5     0      1.085    1.084    0.001     0.001     5.306
 C13 #7     H18 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #7     H19 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #7     H20 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 N6 #8      H15 #14       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N6 #8      H16 #15       40   28     0      1.020    1.018    0.002     0.001     6.576
 C14 #9     O2 #10         1    6     0      1.429    1.418    0.011     0.040     5.047
 C14 #9     H21 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C14 #9     H22 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 O2 #10     C15 #11        6    1     0      1.430    1.418    0.012     0.054     5.047
 C15 #11    C16 #12        1    1     0      1.515    1.508    0.007     0.017     4.258
 C15 #11    H23 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C15 #11    H24 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C16 #12    H25 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C16 #12    H26 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #12    H27 #26        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.8739


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C9   N4 #1      C12   37   58   37    0     119.963    122.710     -2.747      0.168      0.996
 C9   N4 #1      H14   37   58   36    0     119.806    118.713      1.093      0.017      0.650
 C12  N4 #1      H14   37   58   36    0     120.229    118.713      1.516      0.032      0.650
 N4   C9 #2      N5    58   37   38    0     122.921    128.362     -5.441      0.659      0.979
 N4   C9 #2      C13   58   37    1    0     118.302    116.528      1.774      0.070      1.027
 N5   C9 #2      C13   38   37    1    0     118.768    118.432      0.336      0.002      0.992
 C9   N5 #3      C10   37   38   37    0     117.362    115.406      1.956      0.090      1.085
 N5   C10 #4     C11   38   37   37    0     122.583    126.139     -3.556      0.169      0.596
 N5   C10 #4     N6    38   37   40    0     115.338    123.755     -8.417      1.684      1.024
 C11  C10 #4     N6    37   37   40    0     122.008    121.633      0.375      0.003      1.045
 C10  C11 #5     C12   37   37   37    0     116.755    119.977     -3.222      0.156      0.669
 C10  C11 #5     C14   37   37    1    0     121.838    120.419      1.419      0.035      0.803
 C12  C11 #5     C14   37   37    1    0     121.352    120.419      0.933      0.015      0.803
 N4   C12 #6     C11   58   37   37    0     120.413    120.052      0.361      0.003      1.014
 N4   C12 #6     H17   58   37    5    0     116.028    113.316      2.712      0.111      0.699
 C11  C12 #6     H17   37   37    5    0     123.557    120.571      2.986      0.108      0.563
 C9   C13 #7     H18   37    1    5    0     109.780    109.491      0.289      0.001      0.627
 C9   C13 #7     H19   37    1    5    0     110.966    109.491      1.475      0.030      0.627
 C9   C13 #7     H20   37    1    5    0     110.056    109.491      0.565      0.004      0.627
 H18  C13 #7     H19    5    1    5    0     108.634    108.836     -0.202      0.000      0.516
 H18  C13 #7     H20    5    1    5    0     108.948    108.836      0.112      0.000      0.516
 H19  C13 #7     H20    5    1    5    0     108.410    108.836     -0.426      0.002      0.516
 C10  N6 #8      H15   37   40   28    0     114.792    110.288      4.504      0.285      0.662
 C10  N6 #8      H16   37   40   28    0     109.579    110.288     -0.709      0.007      0.662
 H15  N6 #8      H16   28   40   28    0     110.338    109.160      1.178      0.017      0.560
 C11  C14 #9     O2    37    1    6    0     109.280    107.978      1.302      0.032      0.878
 C11  C14 #9     H21   37    1    5    0     109.854    109.491      0.363      0.002      0.627
 C11  C14 #9     H22   37    1    5    0     109.410    109.491     -0.081      0.000      0.627
 O2   C14 #9     H21    6    1    5    0     108.754    108.577      0.177      0.001      0.781
 O2   C14 #9     H22    6    1    5    0     109.392    108.577      0.815      0.011      0.781
 H21  C14 #9     H22    5    1    5    0     110.132    108.836      1.296      0.019      0.516
 C14  O2 #10     C15    1    6    1    0     111.484    106.926      4.558      0.528      1.197
 O2   C15 #11    C16    6    1    1    0     108.312    108.133      0.179      0.001      0.992
 O2   C15 #11    H23    6    1    5    0     109.675    108.577      1.098      0.020      0.781
 O2   C15 #11    H24    6    1    5    0     109.665    108.577      1.088      0.020      0.781
 C16  C15 #11    H23    1    1    5    0     109.953    110.549     -0.596      0.005      0.636
 C16  C15 #11    H24    1    1    5    0     109.944    110.549     -0.605      0.005      0.636
 H23  C15 #11    H24    5    1    5    0     109.277    108.836      0.441      0.002      0.516
 C15  C16 #12    H25    1    1    5    0     110.917    110.549      0.368      0.002      0.636
 C15  C16 #12    H26    1    1    5    0     110.609    110.549      0.060      0.000      0.636
 C15  C16 #12    H27    1    1    5    0     110.611    110.549      0.062      0.000      0.636
 H25  C16 #12    H26    5    1    5    0     108.846    108.836      0.010      0.000      0.516
 H25  C16 #12    H27    5    1    5    0     108.850    108.836      0.014      0.000      0.516
 H26  C16 #12    H27    5    1    5    0     106.897    108.836     -1.939      0.043      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.3608


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C9   N4 #1      C12   37   58   37    0     119.963     -2.747      0.012     -0.025      0.300
 C12  N4 #1      C9    37   58   37    0     119.963     -2.747      0.012     -0.025      0.300
 C9   N4 #1      H14   37   58   36    0     119.806      1.093      0.012      0.010      0.300
 H14  N4 #1      C9    36   58   37    0     119.806      1.093     -0.001      0.000      0.100
 C12  N4 #1      H14   37   58   36    0     120.229      1.516      0.012      0.014      0.300
 H14  N4 #1      C12   36   58   37    0     120.229      1.516     -0.001      0.000      0.100
 N4   C9 #2      N5    58   37   38    0     122.921     -5.441      0.012     -0.050      0.300
 N5   C9 #2      N4    38   37   58    0     122.921     -5.441      0.018     -0.073      0.300
 N4   C9 #2      C13   58   37    1    0     118.302      1.774      0.012      0.016      0.300
 C13  C9 #2      N4     1   37   58    0     118.302      1.774      0.009      0.012      0.300
 N5   C9 #2      C13   38   37    1    0     118.768      0.336      0.018      0.005      0.300
 C13  C9 #2      N5     1   37   38    0     118.768      0.336      0.009      0.002      0.300
 C9   N5 #3      C10   37   38   37    0     117.362      1.956      0.018     -0.030     -0.342
 C10  N5 #3      C9    37   38   37    0     117.362      1.956      0.009     -0.015     -0.342
 N5   C10 #4     C11   38   37   37    0     122.583     -3.556      0.009      0.038     -0.466
 C11  C10 #4     N5    37   37   38    0     122.583     -3.556      0.015      0.057     -0.424
 N5   C10 #4     N6    38   37   40    0     115.338     -8.417      0.009     -0.058      0.300
 N6   C10 #4     N5    40   37   38    0     115.338     -8.417     -0.013      0.084      0.300
 C11  C10 #4     N6    37   37   40    0     122.008      0.375      0.015      0.006      0.429
 N6   C10 #4     C11   40   37   37    0     122.008      0.375     -0.013     -0.011      0.901
 C10  C11 #5     C12   37   37   37    0     116.755     -3.222      0.015      0.050     -0.411
 C12  C11 #5     C10   37   37   37    0     116.755     -3.222      0.018      0.059     -0.411
 C10  C11 #5     C14   37   37    1    0     121.838      1.419      0.015      0.017      0.311
 C14  C11 #5     C10    1   37   37    0     121.838      1.419      0.018      0.030      0.485
 C12  C11 #5     C14   37   37    1    0     121.352      0.933      0.018      0.013      0.311
 C14  C11 #5     C12    1   37   37    0     121.352      0.933      0.018      0.020      0.485
 N4   C12 #6     C11   58   37   37    0     120.413      0.361      0.012      0.003      0.300
 C11  C12 #6     N4    37   37   58    0     120.413      0.361      0.018      0.005      0.300
 N4   C12 #6     H17   58   37    5    0     116.028      2.712      0.012      0.025      0.300
 H17  C12 #6     N4     5   37   58    0     116.028      2.712      0.001      0.001      0.100
 C11  C12 #6     H17   37   37    5    0     123.557      2.986      0.018      0.033      0.250
 H17  C12 #6     C11    5   37   37    0     123.557      2.986      0.001      0.003      0.279
 C9   C13 #7     H18   37    1    5    0     109.780      0.289      0.009      0.002      0.287
 H18  C13 #7     C9     5    1   37    0     109.780      0.289      0.001      0.000      0.074
 C9   C13 #7     H19   37    1    5    0     110.966      1.475      0.009      0.009      0.287
 H19  C13 #7     C9     5    1   37    0     110.966      1.475      0.001      0.000      0.074
 C9   C13 #7     H20   37    1    5    0     110.056      0.565      0.009      0.004      0.287
 H20  C13 #7     C9     5    1   37    0     110.056      0.565      0.001      0.000      0.074
 H18  C13 #7     H19    5    1    5    0     108.634     -0.202      0.001      0.000      0.115
 H19  C13 #7     H18    5    1    5    0     108.634     -0.202      0.001      0.000      0.115
 H18  C13 #7     H20    5    1    5    0     108.948      0.112      0.001      0.000      0.115
 H20  C13 #7     H18    5    1    5    0     108.948      0.112      0.001      0.000      0.115
 H19  C13 #7     H20    5    1    5    0     108.410     -0.426      0.001      0.000      0.115
 H20  C13 #7     H19    5    1    5    0     108.410     -0.426      0.001      0.000      0.115
 C10  N6 #8      H15   37   40   28    0     114.792      4.504     -0.013     -0.063      0.423
 H15  N6 #8      C10   28   40   37    0     114.792      4.504     -0.003     -0.006      0.186
 C10  N6 #8      H16   37   40   28    0     109.579     -0.709     -0.013      0.010      0.423
 H16  N6 #8      C10   28   40   37    0     109.579     -0.709      0.002     -0.001      0.186
 H15  N6 #8      H16   28   40   28    0     110.338      1.178     -0.003     -0.001      0.094
 H16  N6 #8      H15   28   40   28    0     110.338      1.178      0.002      0.000      0.094
 C11  C14 #9     O2    37    1    6    0     109.280      1.302      0.018      0.009      0.160
 O2   C14 #9     C11    6    1   37    0     109.280      1.302      0.011      0.011      0.310
 C11  C14 #9     H21   37    1    5    0     109.854      0.363      0.018      0.005      0.287
 H21  C14 #9     C11    5    1   37    0     109.854      0.363      0.003      0.000      0.074
 C11  C14 #9     H22   37    1    5    0     109.410     -0.081      0.018     -0.001      0.287
 H22  C14 #9     C11    5    1   37    0     109.410     -0.081      0.003      0.000      0.074
 O2   C14 #9     H21    6    1    5    0     108.754      0.177      0.011      0.002      0.436
 H21  C14 #9     O2     5    1    6    0     108.754      0.177      0.003      0.000      0.013
 O2   C14 #9     H22    6    1    5    0     109.392      0.815      0.011      0.009      0.436
 H22  C14 #9     O2     5    1    6    0     109.392      0.815      0.003      0.000      0.013
 H21  C14 #9     H22    5    1    5    0     110.132      1.296      0.003      0.001      0.115
 H22  C14 #9     H21    5    1    5    0     110.132      1.296      0.003      0.001      0.115
 C14  O2 #10     C15    1    6    1    0     111.484      4.558      0.011      0.037      0.309
 C15  O2 #10     C14    1    6    1    0     111.484      4.558      0.012      0.044      0.309
 O2   C15 #11    C16    6    1    1    0     108.312      0.179      0.012      0.002      0.417
 C16  C15 #11    O2     1    1    6    0     108.312      0.179      0.007      0.001      0.173
 O2   C15 #11    H23    6    1    5    0     109.675      1.098      0.012      0.015      0.436
 H23  C15 #11    O2     5    1    6    0     109.675      1.098      0.002      0.000      0.013
 O2   C15 #11    H24    6    1    5    0     109.665      1.088      0.012      0.015      0.436
 H24  C15 #11    O2     5    1    6    0     109.665      1.088      0.002      0.000      0.013
 C16  C15 #11    H23    1    1    5    0     109.953     -0.596      0.007     -0.003      0.227
 H23  C15 #11    C16    5    1    1    0     109.953     -0.596      0.002      0.000      0.070
 C16  C15 #11    H24    1    1    5    0     109.944     -0.605      0.007     -0.003      0.227
 H24  C15 #11    C16    5    1    1    0     109.944     -0.605      0.002      0.000      0.070
 H23  C15 #11    H24    5    1    5    0     109.277      0.441      0.002      0.000      0.115
 H24  C15 #11    H23    5    1    5    0     109.277      0.441      0.002      0.000      0.115
 C15  C16 #12    H25    1    1    5    0     110.917      0.368      0.007      0.002      0.227
 H25  C16 #12    C15    5    1    1    0     110.917      0.368      0.001      0.000      0.070
 C15  C16 #12    H26    1    1    5    0     110.609      0.060      0.007      0.000      0.227
 H26  C16 #12    C15    5    1    1    0     110.609      0.060      0.002      0.000      0.070
 C15  C16 #12    H27    1    1    5    0     110.611      0.062      0.007      0.000      0.227
 H27  C16 #12    C15    5    1    1    0     110.611      0.062      0.002      0.000      0.070
 H25  C16 #12    H26    5    1    5    0     108.846      0.010      0.001      0.000      0.115
 H26  C16 #12    H25    5    1    5    0     108.846      0.010      0.002      0.000      0.115
 H25  C16 #12    H27    5    1    5    0     108.850      0.014      0.001      0.000      0.115
 H27  C16 #12    H25    5    1    5    0     108.850      0.014      0.002      0.000      0.115
 H26  C16 #12    H27    5    1    5    0     106.897     -1.939      0.002     -0.001      0.115
 H27  C16 #12    H26    5    1    5    0     106.897     -1.939      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3159


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C9   N4   C12  H14 #13       37 58 37 36        -0.466       0.000      0.025
 C9   N4   H14  C12 #6        37 58 36 37         0.466       0.000      0.025
 C12  N4   H14  C9 #2         37 58 36 37        -0.468       0.000      0.025
 N4   C9   N5   C13 #7        58 37 38  1         0.951       0.001      0.035
 N4   C9   C13  N5 #3         58 37  1 38        -0.906       0.001      0.035
 N5   C9   C13  N4 #1         38 37  1 58         0.910       0.001      0.035
 N5   C10  C11  N6 #8         38 37 37 40         2.715       0.006      0.035
 N5   C10  N6   C11 #5        38 37 40 37        -2.531       0.005      0.035
 C11  C10  N6   N5 #3         37 37 40 38         2.698       0.006      0.035
 C10  C11  C12  C14 #9        37 37 37  1         2.271       0.005      0.040
 C10  C11  C14  C12 #6        37 37  1 37        -2.387       0.005      0.040
 C12  C11  C14  C10 #4        37 37  1 37         2.374       0.005      0.040
 N4   C12  C11  H17 #16       58 37 37  5        -0.509       0.000      0.035
 N4   C12  H17  C11 #5        58 37  5 37         0.489       0.000      0.035
 C11  C12  H17  N4 #1         37 37  5 58        -0.527       0.000      0.035
 C10  N6   H15  H16 #15       37 40 28 28       -50.690       0.225      0.004
 C10  N6   H16  H15 #14       37 40 28 28        48.205       0.204      0.004
 H15  N6   H16  C10 #4        28 40 28 37       -48.515       0.206      0.004

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.6690


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N4   C9 #2      N5 #3      C10      58  37  38  37     0       0.604     0.001   0.000   7.000   0.000
 N4   C9 #2      C13 #7     H18      58  37   1   5     0      67.754     0.008   0.000   0.000   0.200
 N4   C9 #2      C13 #7     H19      58  37   1   5     0    -172.152     0.008   0.000   0.000   0.200
 N4   C9 #2      C13 #7     H20      58  37   1   5     0     -52.156     0.008   0.000   0.000   0.200
 N4   C12 #6     C11 #5     C10      58  37  37  37     0       0.241     0.000   0.000   7.000   0.000
 N4   C12 #6     C11 #5     C14      58  37  37   1     0     177.582     0.012   0.000   7.000   0.000
 C9   N4 #1      C12 #6     C11      37  58  37  37     0      -0.266     0.000   0.000   6.000   0.000
 C9   N4 #1      C12 #6     H17      37  58  37   5     0     179.167     0.001   0.000   6.000   0.000
 C9   N5 #3      C10 #4     C11      37  38  37  37     0      -0.620     0.001   0.000   7.000   0.000
 C9   N5 #3      C10 #4     N6       37  38  37  40     0    -177.616     0.012   0.000   7.000   0.000
 N5   C9 #2      N4 #1      C12      38  37  58  37     0      -0.170     0.000   0.000   6.000   0.000
 N5   C9 #2      N4 #1      H14      38  37  58  36     0     179.293     0.001   0.000   6.000   0.000
 N5   C9 #2      C13 #7     H18      38  37   1   5     0    -111.212     0.190   0.000   0.000   0.200
 N5   C9 #2      C13 #7     H19      38  37   1   5     0       8.882     0.189   0.000   0.000   0.200
 N5   C9 #2      C13 #7     H20      38  37   1   5     0     128.877     0.189   0.000   0.000   0.200
 N5   C10 #4     C11 #5     C12      38  37  37  37     0       0.215     0.000   0.000   7.000   0.000
 N5   C10 #4     C11 #5     C14      38  37  37   1     0    -177.112     0.018   0.000   7.000   0.000
 N5   C10 #4     N6 #8      H15      38  37  40  28     0    -127.379     2.526   0.000   4.000   0.000
 N5   C10 #4     N6 #8      H16      38  37  40  28     0      -2.586     0.008   0.000   4.000   0.000
 C10  N5 #3      C9 #2      C13      37  38  37   1     0     179.520     0.000   0.000   7.000   0.000
 C10  C11 #5     C12 #6     H17      37  37  37   5     0    -179.148     0.002   0.000   7.000   0.000
 C10  C11 #5     C14 #9     O2       37  37   1   6     0    -173.018     0.005   0.000   0.000   0.150
 C10  C11 #5     C14 #9     H21      37  37   1   5     0     -53.780    -0.263   0.000  -0.420   0.391
 C10  C11 #5     C14 #9     H22      37  37   1   5     0      67.232    -0.343   0.000  -0.420   0.391
 C11  C10 #4     N6 #8      H15      37  37  40  28     0      55.606     2.393   0.715   2.628   3.355
 C11  C10 #4     N6 #8      H16      37  37  40  28     0    -179.600     0.001   0.715   2.628   3.355
 C11  C12 #6     N4 #1      H14      37  37  58  36     0    -179.726     0.000   0.000   6.000   0.000
 C11  C14 #9     O2 #10     C15      37   1   6   1     0    -179.408     0.000   0.000   0.000   0.200
 C12  N4 #1      C9 #2      C13      37  58  37   1     0    -179.090     0.002   0.000   6.000   0.000
 C12  C11 #5     C10 #4     N6       37  37  37  40     0     177.012     0.019   0.000   7.000   0.000
 C12  C11 #5     C14 #9     O2       37  37   1   6     0       9.777     0.140   0.000   0.000   0.150
 C12  C11 #5     C14 #9     H21      37  37   1   5     0     129.015     0.116   0.000  -0.420   0.391
 C12  C11 #5     C14 #9     H22      37  37   1   5     0    -109.973    -0.006   0.000  -0.420   0.391
 C13  C9 #2      N4 #1      H14       1  37  58  36     0       0.373     0.000   0.000   6.000   0.000
 N6   C10 #4     C11 #5     C14      40  37  37   1     0      -0.315     0.000   0.000   7.000   0.000
 C14  C11 #5     C12 #6     H17       1  37  37   5     0      -1.807     0.007   0.000   7.000   0.000
 C14  O2 #10     C15 #11    C16       1   6   1   1     0     179.980     0.000  -0.681   0.755   0.755
 C14  O2 #10     C15 #11    H23       1   6   1   5     0     -60.014     0.668   0.571   0.319   0.570
 C14  O2 #10     C15 #11    H24       1   6   1   5     0      59.992     0.667   0.571   0.319   0.570
 O2   C15 #11    C16 #12    H25       6   1   1   5     0    -179.990     0.000  -0.654   1.072   0.279
 O2   C15 #11    C16 #12    H26       6   1   1   5     0      59.134     0.295  -0.654   1.072   0.279
 O2   C15 #11    C16 #12    H27       6   1   1   5     0     -59.107     0.295  -0.654   1.072   0.279
 C15  O2 #10     C14 #9     H21       1   6   1   5     0      60.675     0.668   0.571   0.319   0.570
 C15  O2 #10     C14 #9     H22       1   6   1   5     0     -59.648     0.667   0.571   0.319   0.570
 H14  N4 #1      C12 #6     H17      36  58  37   5     0      -0.293     0.000   0.000   6.000   0.000
 H23  C15 #11    C16 #12    H25       5   1   1   5     0      60.179    -0.831   0.284  -1.386   0.314
 H23  C15 #11    C16 #12    H26       5   1   1   5     0     -60.697    -0.842   0.284  -1.386   0.314
 H23  C15 #11    C16 #12    H27       5   1   1   5     0    -178.938     0.000   0.284  -1.386   0.314
 H24  C15 #11    C16 #12    H25       5   1   1   5     0     -60.176    -0.831   0.284  -1.386   0.314
 H24  C15 #11    C16 #12    H26       5   1   1   5     0     178.947     0.000   0.284  -1.386   0.314
 H24  C15 #11    C16 #12    H27       5   1   1   5     0      60.706    -0.843   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.1599


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -51.659    20.314    40.585   -20.270   -77.056     5.083

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C10 #4     N4 #1       2.696    3.160    4.731   -1.571   -6.656  3.975  0.064 
 C11 #5     C9 #2       2.711    5.266    7.509   -2.243   -6.827  4.193  0.068 
 C12 #6     N5 #3       2.741    2.861    4.348   -1.487  -11.674  3.995  0.065 
 C13 #7     C10 #4      3.672   -0.018    0.244   -0.262    3.937  4.075  0.067 
 C13 #7     C11 #5      4.206   -0.064    0.044   -0.108   -1.607  4.075  0.067 
 C13 #7     C12 #6      3.674   -0.019    0.242   -0.261    2.025  4.075  0.067 
 N6 #8      N4 #1       4.078   -0.060    0.028   -0.088   12.958  3.791  0.071 
 N6 #8      C9 #2       3.541    0.034    0.362   -0.328  -32.926  4.055  0.068 
 N6 #8      C12 #6      3.661   -0.021    0.243   -0.265  -12.746  4.055  0.068 
 C14 #9     N4 #1       3.751   -0.068    0.086   -0.153   -4.967  3.819  0.068 
 C14 #9     C9 #2       4.214   -0.064    0.043   -0.107   17.397  4.075  0.067 
 C14 #9     N5 #3       3.773   -0.068    0.087   -0.155  -17.105  3.843  0.069 
 C14 #9     N6 #8       2.918    1.176    2.111   -0.935  -31.982  3.914  0.070 
 O2 #10     N4 #1       4.049   -0.054    0.017   -0.071    8.120  3.621  0.074 
 O2 #10     C10 #4      3.702   -0.051    0.136   -0.187  -15.241  3.936  0.063 
 O2 #10     C12 #6      2.713    2.613    3.997   -1.384  -10.652  3.936  0.063 
 O2 #10     N6 #8       4.310   -0.045    0.011   -0.056   38.383  3.742  0.071 
 C15 #11    C11 #5      3.682   -0.022    0.236   -0.257   -2.681  4.075  0.067 
 C15 #11    C12 #6      4.139   -0.066    0.054   -0.120    4.683  4.075  0.067 
 C16 #12    C14 #9      3.683   -0.052    0.157   -0.210    0.000  3.938  0.068 
 H14 #13    C10 #4      3.713   -0.025    0.010   -0.035   16.533  3.403  0.031 
 H14 #13    C11 #5      3.295   -0.030    0.047   -0.077   -4.883  3.403  0.031 
 H14 #13    C13 #7      2.589    0.240    0.544   -0.304    6.188  3.276  0.033 
 H15 #14    C11 #5      2.738    0.169    0.426   -0.257   -5.128  3.403  0.031 
 H15 #14    C14 #9      2.854    0.019    0.181   -0.162   19.371  3.276  0.033 
 H16 #15    C9 #2       3.664   -0.027    0.012   -0.039   18.867  3.403  0.031 
 H16 #15    N5 #3       2.315   -0.008    0.057   -0.065  -26.114  2.540  0.018 
 H16 #15    C11 #5      3.262   -0.029    0.054   -0.083   -4.317  3.403  0.031 
 H17 #16    C9 #2       3.274    0.022    0.150   -0.128    5.928  3.793  0.025 
 H17 #16    C10 #4      3.384   -0.002    0.102   -0.103    4.460  3.793  0.025 
 H17 #16    C14 #9      2.800    0.261    0.547   -0.286    5.551  3.599  0.028 
 H17 #16    O2 #10      2.401    0.878    1.457   -0.579  -11.380  3.325  0.035 
 H17 #16    C15 #11     3.757   -0.026    0.016   -0.042    3.663  3.599  0.028 
 H17 #16    H14 #13     2.329    0.054    0.192   -0.137    7.177  2.792  0.021 
 H18 #17    N4 #1       2.789    0.129    0.371   -0.242    0.000  3.409  0.033 
 H18 #17    N5 #3       3.110   -0.009    0.117   -0.126    0.000  3.450  0.032 
 H18 #17    C12 #6      4.035   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H18 #17    H14 #13     2.738   -0.021    0.027   -0.048    0.000  2.792  0.021 
 H19 #18    N4 #1       3.342   -0.032    0.042   -0.075    0.000  3.409  0.033 
 H19 #18    N5 #3       2.547    0.607    1.062   -0.455    0.000  3.450  0.032 
 H19 #18    C10 #4      3.885   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H20 #19    N4 #1       2.689    0.246    0.552   -0.305    0.000  3.409  0.033 
 H20 #19    N5 #3       3.215   -0.024    0.077   -0.101    0.000  3.450  0.032 
 H20 #19    C12 #6      3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H20 #19    H14 #13     2.552   -0.011    0.065   -0.076    0.000  2.792  0.021 
 H21 #20    C10 #4      2.797    0.476    0.828   -0.353    0.000  3.793  0.025 
 H21 #20    C12 #6      3.283    0.020    0.146   -0.126    0.000  3.793  0.025 
 H21 #20    N6 #8       2.826    0.204    0.472   -0.267    0.000  3.563  0.030 
 H21 #20    C15 #11     2.609    0.668    1.117   -0.449    0.000  3.599  0.028 
 H21 #20    H15 #14     2.383    0.029    0.147   -0.118    0.000  2.792  0.021 
 H22 #21    C10 #4      2.878    0.328    0.622   -0.294    0.000  3.793  0.025 
 H22 #21    C12 #6      3.168    0.061    0.219   -0.158    0.000  3.793  0.025 
 H22 #21    N6 #8       2.992    0.065    0.250   -0.185    0.000  3.563  0.030 
 H22 #21    C15 #11     2.611    0.663    1.111   -0.448    0.000  3.599  0.028 
 H23 #22    C11 #5      4.003   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H23 #22    C14 #9      2.618    0.641    1.081   -0.440    0.000  3.599  0.028 
 H23 #22    H21 #20     2.383    0.122    0.302   -0.180    0.000  2.970  0.022 
 H23 #22    H22 #21     2.979   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H24 #23    C11 #5      3.996   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H24 #23    C14 #9      2.618    0.642    1.082   -0.440    0.000  3.599  0.028 
 H24 #23    H21 #20     2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H24 #23    H22 #21     2.384    0.121    0.301   -0.180    0.000  2.970  0.022 
 H25 #24    O2 #10      3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H25 #24    H23 #22     2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H25 #24    H24 #23     2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H26 #25    O2 #10      2.644    0.232    0.545   -0.312    0.000  3.325  0.035 
 H26 #25    H23 #22     2.500    0.044    0.176   -0.132    0.000  2.970  0.022 
 H26 #25    H24 #23     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H27 #26    O2 #10      2.644    0.233    0.545   -0.312    0.000  3.325  0.035 
 H27 #26    H23 #22     3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H27 #26    H24 #23     2.500    0.044    0.176   -0.132    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VAZHUZ

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          15
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         3    C8 #8         1
 O1 #9         7    O2 #10        6    O3 #11        6    C9 #12       63
 C10 #13      63    C11 #14      64    N1 #15       39    N2 #16       66
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23       29    H8 #24        5
 H9 #25        5    H10 #26      23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       C=OR   C8 #8       CR  
 O1 #9       O=CR   O2 #10      OC=C   O3 #11      OC=C   C9 #12      C5A 
 C10 #13     C5A    C11 #14     C5B    N1 #15      NPYL   N2 #16      N5B 
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HOCC   H8 #24      HC  
 H9 #25      HC     H10 #26     HPYL
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.086    C2 #2     -0.150    C3 #3      0.083    C4 #4      0.083
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.569    C8 #8      0.280
 O1 #9     -0.570    O2 #10    -0.363    O3 #11    -0.532    C9 #12     0.101
 C10 #13   -0.302    C11 #14    0.077    N1 #15     0.033    N2 #16    -0.565
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.450    H8 #24     0.150
 H9 #25     0.150    H10 #26    0.270
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 O1 #9      0.000    O2 #10     0.000    O3 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    N1 #15     0.000    N2 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     53.65497
 
 Bond Stretching          2.42098
 Angle Bending           10.50542
 Out-of-Plane Bending     0.01699
 Stretch-Bend             0.38662
 Bond Torsion
     Rotatable Bonds      2.00557
     Ring Bonds           0.03661
     Total Torsion        2.04219
 Nonbonded
     vdW Repulsion       53.27202
     vdW Attraction     -26.04018
     Net vdW             27.23184
 Electrostatic           11.05093
 
     RMS gradient =  3.27E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.409    1.374    0.035     0.468     5.573
 C1 #1      C6 #6         37   37     0      1.402    1.374    0.028     0.293     5.573
 C1 #1      C7 #7         37    3     1      1.494    1.457    0.037     0.421     4.488
 C2 #2      C3 #3         37   37     0      1.395    1.374    0.021     0.169     5.573
 C2 #2      H1 #17        37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #3      C4 #4         37   37     0      1.399    1.374    0.025     0.234     5.573
 C3 #3      O2 #10        37    6     0      1.371    1.376   -0.005     0.009     5.614
 C4 #4      C5 #5         37   37     0      1.388    1.374    0.014     0.081     5.573
 C4 #4      O3 #11        37    6     0      1.368    1.376   -0.008     0.026     5.614
 C5 #5      C6 #6         37   37     0      1.395    1.374    0.021     0.177     5.573
 C5 #5      H2 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C6 #6      H3 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #7      O1 #9          3    7     0      1.233    1.222    0.011     0.112    12.950
 C7 #7      C9 #12         3   63     1      1.451    1.423    0.028     0.284     5.468
 C8 #8      O2 #10         1    6     0      1.424    1.418    0.006     0.011     5.047
 C8 #8      H4 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #8      H5 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      H6 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 O3 #11     H7 #23         6   29     0      0.977    0.973    0.004     0.009     7.839
 C9 #12     N1 #15        63   39     0      1.376    1.364    0.012     0.067     6.301
 C9 #12     N2 #16        63   66     0      1.321    1.313    0.008     0.036     8.326
 C10 #13    C11 #14       63   64     0      1.373    1.377   -0.004     0.008     7.118
 C10 #13    N1 #15        63   39     0      1.365    1.364    0.001     0.001     6.301
 C10 #13    H8 #24        63    5     0      1.081    1.080    0.001     0.000     5.531
 C11 #14    N2 #16        64   66     0      1.372    1.369    0.003     0.002     4.456
 C11 #14    H9 #25        64    5     0      1.083    1.080    0.003     0.003     5.506
 N1 #15     H10 #26       39   23     0      1.012    1.012    0.000     0.000     7.112

      TOTAL BOND STRAIN ENERGY =     2.4210


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     119.534    119.977     -0.443      0.003      0.669
 C2   C1 #1      C7    37   37    3    1     117.708    114.475      3.234      0.179      0.798
 C6   C1 #1      C7    37   37    3    1     122.722    114.475      8.247      1.121      0.798
 C1   C2 #2      C3    37   37   37    0     120.442    119.977      0.465      0.003      0.669
 C1   C2 #2      H1    37   37    5    0     118.458    120.571     -2.113      0.056      0.563
 C3   C2 #2      H1    37   37    5    0     121.099    120.571      0.528      0.003      0.563
 C2   C3 #3      C4    37   37   37    0     118.774    119.977     -1.203      0.021      0.669
 C2   C3 #3      O2    37   37    6    0     126.252    116.495      9.757      1.882      0.968
 C4   C3 #3      O2    37   37    6    0     114.974    116.495     -1.521      0.050      0.968
 C3   C4 #4      C5    37   37   37    0     121.632    119.977      1.655      0.040      0.669
 C3   C4 #4      O3    37   37    6    0     120.225    116.495      3.730      0.287      0.968
 C5   C4 #4      O3    37   37    6    0     118.143    116.495      1.648      0.057      0.968
 C4   C5 #5      C6    37   37   37    0     119.408    119.977     -0.569      0.005      0.669
 C4   C5 #5      H2    37   37    5    0     120.130    120.571     -0.441      0.002      0.563
 C6   C5 #5      H2    37   37    5    0     120.462    120.571     -0.109      0.000      0.563
 C1   C6 #6      C5    37   37   37    0     120.200    119.977      0.223      0.001      0.669
 C1   C6 #6      H3    37   37    5    0     121.472    120.571      0.901      0.010      0.563
 C5   C6 #6      H3    37   37    5    0     118.325    120.571     -2.246      0.063      0.563
 C1   C7 #7      O1    37    3    7    1     117.559    119.968     -2.409      0.095      0.734
 C1   C7 #7      C9    37    3   63    2     121.391    116.163      5.228      0.539      0.934
 O1   C7 #7      C9     7    3   63    1     121.047    126.456     -5.409      0.689      1.036
 O2   C8 #8      H4     6    1    5    0     107.737    108.577     -0.840      0.012      0.781
 O2   C8 #8      H5     6    1    5    0     111.127    108.577      2.550      0.109      0.781
 O2   C8 #8      H6     6    1    5    0     111.089    108.577      2.512      0.106      0.781
 H4   C8 #8      H5     5    1    5    0     107.715    108.836     -1.121      0.014      0.516
 H4   C8 #8      H6     5    1    5    0     107.712    108.836     -1.124      0.014      0.516
 H5   C8 #8      H6     5    1    5    0     111.273    108.836      2.437      0.066      0.516
 C3   O2 #10     C8    37    6    1    0     116.628    102.846     13.782      4.046      1.075
 C4   O3 #11     H7    37    6   29    0     105.048    105.409     -0.361      0.002      0.726
 C7   C9 #12     N1     3   63   39    1     122.733    125.395     -2.662      0.142      0.900
 C7   C9 #12     N2     3   63   66    1     127.154    123.049      4.105      0.341      0.950
 N1   C9 #12     N2    39   63   66    0     110.091    110.865     -0.774      0.013      1.012
 C11  C10 #13    N1    64   63   39    0     104.942    107.255     -2.313      0.097      0.813
 C11  C10 #13    H8    64   63    5    0     132.601    131.721      0.880      0.010      0.577
 N1   C10 #13    H8    39   63    5    0     122.456    121.127      1.329      0.024      0.617
 C10  C11 #14    N2    63   64   66    0     110.723    111.621     -0.898      0.018      1.038
 C10  C11 #14    H9    63   64    5    0     127.927    126.170      1.757      0.033      0.501
 N2   C11 #14    H9    66   64    5    0     121.350    120.478      0.872      0.012      0.699
 C9   N1 #15     C10   63   39   63    0     108.243    109.599     -1.356      0.047      1.152
 C9   N1 #15     H10   63   39   23    0     124.158    127.770     -3.612      0.162      0.551
 C10  N1 #15     H10   63   39   23    0     127.597    127.770     -0.173      0.000      0.551
 C9   N2 #16     C11   63   66   64    0     105.997    103.779      2.218      0.128      1.206

     TOTAL ANGLE STRAIN ENERGY =    10.5054


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     119.534     -0.443      0.035      0.016     -0.411
 C6   C1 #1      C2    37   37   37    0     119.534     -0.443      0.028      0.013     -0.411
 C2   C1 #1      C7    37   37    3    1     117.708      3.234      0.035      0.062      0.217
 C7   C1 #1      C2     3   37   37    1     117.708      3.234      0.037      0.054      0.179
 C6   C1 #1      C7    37   37    3    1     122.722      8.247      0.028      0.125      0.217
 C7   C1 #1      C6     3   37   37    1     122.722      8.247      0.037      0.139      0.179
 C1   C2 #2      C3    37   37   37    0     120.442      0.465      0.035     -0.017     -0.411
 C3   C2 #2      C1    37   37   37    0     120.442      0.465      0.021     -0.010     -0.411
 C1   C2 #2      H1    37   37    5    0     118.458     -2.113      0.035     -0.047      0.250
 H1   C2 #2      C1     5   37   37    0     118.458     -2.113      0.002     -0.003      0.279
 C3   C2 #2      H1    37   37    5    0     121.099      0.528      0.021      0.007      0.250
 H1   C2 #2      C3     5   37   37    0     121.099      0.528      0.002      0.001      0.279
 C2   C3 #3      C4    37   37   37    0     118.774     -1.203      0.021      0.026     -0.411
 C4   C3 #3      C2    37   37   37    0     118.774     -1.203      0.025      0.031     -0.411
 C2   C3 #3      O2    37   37    6    0     126.252      9.757      0.021      0.174      0.339
 O2   C3 #3      C2     6   37   37    0     126.252      9.757     -0.005     -0.098      0.830
 C4   C3 #3      O2    37   37    6    0     114.974     -1.521      0.025     -0.032      0.339
 O2   C3 #3      C4     6   37   37    0     114.974     -1.521     -0.005      0.015      0.830
 C3   C4 #4      C5    37   37   37    0     121.632      1.655      0.025     -0.042     -0.411
 C5   C4 #4      C3    37   37   37    0     121.632      1.655      0.014     -0.025     -0.411
 C3   C4 #4      O3    37   37    6    0     120.225      3.730      0.025      0.079      0.339
 O3   C4 #4      C3     6   37   37    0     120.225      3.730     -0.008     -0.061      0.830
 C5   C4 #4      O3    37   37    6    0     118.143      1.648      0.014      0.020      0.339
 O3   C4 #4      C5     6   37   37    0     118.143      1.648     -0.008     -0.027      0.830
 C4   C5 #5      C6    37   37   37    0     119.408     -0.569      0.014      0.008     -0.411
 C6   C5 #5      C4    37   37   37    0     119.408     -0.569      0.021      0.013     -0.411
 C4   C5 #5      H2    37   37    5    0     120.130     -0.441      0.014     -0.004      0.250
 H2   C5 #5      C4     5   37   37    0     120.130     -0.441      0.002     -0.001      0.279
 C6   C5 #5      H2    37   37    5    0     120.462     -0.109      0.021     -0.001      0.250
 H2   C5 #5      C6     5   37   37    0     120.462     -0.109      0.002      0.000      0.279
 C1   C6 #6      C5    37   37   37    0     120.200      0.223      0.028     -0.006     -0.411
 C5   C6 #6      C1    37   37   37    0     120.200      0.223      0.021     -0.005     -0.411
 C1   C6 #6      H3    37   37    5    0     121.472      0.901      0.028      0.016      0.250
 H3   C6 #6      C1     5   37   37    0     121.472      0.901      0.003      0.002      0.279
 C5   C6 #6      H3    37   37    5    0     118.325     -2.246      0.021     -0.030      0.250
 H3   C6 #6      C5     5   37   37    0     118.325     -2.246      0.003     -0.005      0.279
 C1   C7 #7      O1    37    3    7    2     117.559     -2.409      0.037     -0.002      0.007
 O1   C7 #7      C1     7    3   37    2     117.559     -2.409      0.011     -0.047      0.707
 C1   C7 #7      C9    37    3   63    3     121.391      5.228      0.037      0.148      0.300
 C9   C7 #7      C1    63    3   37    3     121.391      5.228      0.028      0.109      0.300
 O1   C7 #7      C9     7    3   63    2     121.047     -5.409      0.011     -0.045      0.300
 C9   C7 #7      O1    63    3    7    2     121.047     -5.409      0.028     -0.113      0.300
 O2   C8 #8      H4     6    1    5    0     107.737     -0.840      0.006     -0.005      0.436
 H4   C8 #8      O2     5    1    6    0     107.737     -0.840      0.001      0.000      0.013
 O2   C8 #8      H5     6    1    5    0     111.127      2.550      0.006      0.016      0.436
 H5   C8 #8      O2     5    1    6    0     111.127      2.550      0.002      0.000      0.013
 O2   C8 #8      H6     6    1    5    0     111.089      2.512      0.006      0.015      0.436
 H6   C8 #8      O2     5    1    6    0     111.089      2.512      0.002      0.000      0.013
 H4   C8 #8      H5     5    1    5    0     107.715     -1.121      0.001      0.000      0.115
 H5   C8 #8      H4     5    1    5    0     107.715     -1.121      0.002     -0.001      0.115
 H4   C8 #8      H6     5    1    5    0     107.712     -1.124      0.001      0.000      0.115
 H6   C8 #8      H4     5    1    5    0     107.712     -1.124      0.002     -0.001      0.115
 H5   C8 #8      H6     5    1    5    0     111.273      2.437      0.002      0.001      0.115
 H6   C8 #8      H5     5    1    5    0     111.273      2.437      0.002      0.001      0.115
 C3   O2 #10     C8    37    6    1    0     116.628     13.782     -0.005     -0.062      0.375
 C8   O2 #10     C3     1    6   37    0     116.628     13.782      0.006      0.032      0.163
 C4   O3 #11     H7    37    6   29    0     105.048     -0.361     -0.008      0.002      0.241
 H7   O3 #11     C4    29    6   37    0     105.048     -0.361      0.004      0.000      0.130
 C7   C9 #12     N1     3   63   39    1     122.733     -2.662      0.028     -0.055      0.300
 N1   C9 #12     C7    39   63    3    1     122.733     -2.662      0.012     -0.025      0.300
 C7   C9 #12     N2     3   63   66    1     127.154      4.105      0.028      0.085      0.300
 N2   C9 #12     C7    66   63    3    1     127.154      4.105      0.008      0.024      0.300
 N1   C9 #12     N2    39   63   66    0     110.091     -0.774      0.012     -0.010      0.436
 N2   C9 #12     N1    66   63   39    0     110.091     -0.774      0.008     -0.008      0.525
 C11  C10 #13    N1    64   63   39    0     104.942     -2.313     -0.004      0.009      0.409
 N1   C10 #13    C11   39   63   64    0     104.942     -2.313      0.001     -0.004      0.422
 C11  C10 #13    H8    64   63    5    0     132.601      0.880     -0.004     -0.003      0.370
 H8   C10 #13    C11    5   63   64    0     132.601      0.880      0.001      0.000      0.055
 N1   C10 #13    H8    39   63    5    0     122.456      1.329      0.001      0.003      0.654
 H8   C10 #13    N1     5   63   39    0     122.456      1.329      0.001      0.000      0.009
 C10  C11 #14    N2    63   64   66    0     110.723     -0.898     -0.004      0.002      0.171
 N2   C11 #14    C10   66   64   63    0     110.723     -0.898      0.003      0.000      0.078
 C10  C11 #14    H9    63   64    5    0     127.927      1.757     -0.004     -0.006      0.345
 H9   C11 #14    C10    5   64   63    0     127.927      1.757      0.003      0.001      0.086
 N2   C11 #14    H9    66   64    5    0     121.350      0.872      0.003      0.003      0.452
 H9   C11 #14    N2     5   64   66    0     121.350      0.872      0.003      0.001      0.113
 C9   N1 #15     C10   63   39   63    0     108.243     -1.356      0.012     -0.020      0.469
 C10  N1 #15     C9    63   39   63    0     108.243     -1.356      0.001     -0.002      0.469
 C9   N1 #15     H10   63   39   23    0     124.158     -3.612      0.012     -0.047      0.422
 H10  N1 #15     C9    23   39   63    0     124.158     -3.612      0.000      0.000     -0.131
 C10  N1 #15     H10   63   39   23    0     127.597     -0.173      0.001      0.000      0.422
 H10  N1 #15     C10   23   39   63    0     127.597     -0.173      0.000      0.000     -0.131
 C9   N2 #16     C11   63   66   64    0     105.997      2.218      0.008      0.009      0.213
 C11  N2 #16     C9    64   66   63    0     105.997      2.218      0.003     -0.003     -0.173

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3866


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37  3        -1.867       0.002      0.027
 C2   C1   C7   C6 #6         37 37  3 37         1.835       0.002      0.027
 C6   C1   C7   C2 #2         37 37  3 37        -1.931       0.002      0.027
 C1   C2   C3   H1 #17        37 37 37  5        -0.101       0.000      0.015
 C1   C2   H1   C3 #3         37 37  5 37         0.099       0.000      0.015
 C3   C2   H1   C1 #1         37 37  5 37        -0.102       0.000      0.015
 C2   C3   C4   O2 #10        37 37 37  6         0.058       0.000      0.048
 C2   C3   O2   C4 #4         37 37  6 37        -0.064       0.000      0.048
 C4   C3   O2   C2 #2         37 37  6 37         0.000       0.000      0.048
 C3   C4   C5   O3 #11        37 37 37  6         0.261       0.000      0.048
 C3   C4   O3   C5 #5         37 37  6 37        -0.257       0.000      0.048
 C5   C4   O3   C3 #3         37 37  6 37         0.252       0.000      0.048
 C4   C5   C6   H2 #18        37 37 37  5         0.166       0.000      0.015
 C4   C5   H2   C6 #6         37 37  5 37        -0.167       0.000      0.015
 C6   C5   H2   C4 #4         37 37  5 37         0.167       0.000      0.015
 C1   C6   C5   H3 #19        37 37 37  5        -0.491       0.000      0.015
 C1   C6   H3   C5 #5         37 37  5 37         0.498       0.000      0.015
 C5   C6   H3   C1 #1         37 37  5 37        -0.482       0.000      0.015
 C1   C7   O1   C9 #12        37  3  7 63        -0.552       0.001      0.130
 C1   C7   C9   O1 #9         37  3 63  7         0.573       0.001      0.130
 O1   C7   C9   C1 #1          7  3 63 37        -0.571       0.001      0.130
 C7   C9   N1   N2 #16         3 63 39 66        -1.522       0.003      0.050
 C7   C9   N2   N1 #15         3 63 66 39         1.607       0.003      0.050
 N1   C9   N2   C7 #7         39 63 66  3        -1.363       0.002      0.050
 C11  C10  N1   H8 #24        64 63 39  5        -0.262       0.000      0.019
 C11  C10  H8   N1 #15        64 63  5 39         0.344       0.000      0.019
 N1   C10  H8   C11 #14       39 63  5 64        -0.300       0.000      0.019
 C10  C11  N2   H9 #25        63 64 66  5         0.141       0.000      0.043
 C10  C11  H9   N2 #16        63 64  5 66        -0.167       0.000      0.043
 N2   C11  H9   C10 #13       66 64  5 63         0.155       0.000      0.043
 C9   N1   C10  H10 #26       63 39 63 23         0.270       0.000     -0.014
 C9   N1   H10  C10 #13       63 39 23 63        -0.310       0.000     -0.014
 C10  N1   H10  C9 #12        63 39 23 63         0.324       0.000     -0.014

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0170


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -0.325     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      O2       37  37  37   6     0     179.747     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.521     0.001   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H2       37  37  37   5     0    -179.671     0.000   0.000   7.000   0.000
 C1   C7 #7      C9 #12     N1       37   3  63  39     1     175.524     0.015   0.000   2.500   0.000
 C1   C7 #7      C9 #12     N2       37   3  63  66     1      -6.386     0.031   0.000   2.500   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -1.119     0.003   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H3       37  37  37   5     0     178.305     0.006   0.000   7.000   0.000
 C2   C1 #1      C7 #7      O1       37  37   3   7     1     -25.085     0.405   0.000   2.256   0.000
 C2   C1 #1      C7 #7      C9       37  37   3  63     1     154.269     0.471   0.000   2.500   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.286     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      O3       37  37  37   6     0    -179.984     0.000   0.000   7.000   0.000
 C2   C3 #3      O2 #10     C8       37  37   6   1     0       0.985     0.001   0.000   4.382   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       1.023     0.002   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37   3     0     178.914     0.003   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.190     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H2       37  37  37   5     0    -179.618     0.000   0.000   7.000   0.000
 C3   C4 #4      O3 #11     H7       37  37   6  29     0      -0.328     0.000   0.000   2.801   0.000
 C3   O2 #10     C8 #8      H4       37   6   1   5     0     179.483     0.000   0.000   0.000   0.106
 C3   O2 #10     C8 #8      H5       37   6   1   5     0      61.702     0.000   0.000   0.000   0.106
 C3   O2 #10     C8 #8      H6       37   6   1   5     0     -62.762     0.001   0.000   0.000   0.106
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     179.793     0.000   0.000   7.000   0.000
 C4   C3 #3      O2 #10     C8       37  37   6   1     0    -178.944     0.001   0.000   4.382   0.000
 C4   C5 #5      C6 #6      H3       37  37  37   5     0    -178.921     0.002   0.000   7.000   0.000
 C5   C4 #4      C3 #3      O2       37  37  37   6     0     179.649     0.000   0.000   7.000   0.000
 C5   C4 #4      O3 #11     H7       37  37   6  29     0     179.964     0.000   0.000   2.801   0.000
 C5   C6 #6      C1 #1      C7       37  37  37   3     0    -178.900     0.003   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       37  37  37   5     0    -179.092     0.002   0.000   7.000   0.000
 C6   C1 #1      C7 #7      O1       37  37   3   7     1     152.735     0.473   0.000   2.256   0.000
 C6   C1 #1      C7 #7      C9       37  37   3  63     1     -27.911     0.548   0.000   2.500   0.000
 C6   C5 #5      C4 #4      O3       37  37  37   6     0     179.894     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      H1        3  37  37   5     0      -1.201     0.003   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H3        3  37  37   5     0       0.523     0.001   0.000   7.000   0.000
 C7   C9 #12     N1 #15     C10       3  63  39  63     0     179.071     0.001   0.000   4.000   0.000
 C7   C9 #12     N1 #15     H10       3  63  39  23     0      -0.602     0.000   0.000   4.000   0.000
 C7   C9 #12     N2 #16     C11       3  63  66  64     0    -178.887     0.003   0.000   7.000   0.000
 O1   C7 #7      C9 #12     N1        7   3  63  39     1      -5.144     0.020   0.000   2.500   0.000
 O1   C7 #7      C9 #12     N2        7   3  63  66     1     172.946     0.038   0.000   2.500   0.000
 O2   C3 #3      C2 #2      H1        6  37  37   5     0      -0.135     0.000   0.000   7.000   0.000
 O2   C3 #3      C4 #4      O3        6  37  37   6     0      -0.049     0.000   0.000   7.000   0.000
 O3   C4 #4      C5 #5      H2        6  37  37   5     0       0.085     0.000   0.000   7.000   0.000
 C9   N1 #15     C10 #13    C11      63  39  63  64     0      -0.474     0.000   0.000   4.000   0.000
 C9   N1 #15     C10 #13    H8       63  39  63   5     0     179.837     0.000   0.000   4.000   0.000
 C9   N2 #16     C11 #14    C10      63  66  64  63     0       0.297     0.000   0.000   7.000   0.000
 C9   N2 #16     C11 #14    H9       63  66  64   5     0    -179.868     0.000   0.000   7.000   0.000
 C10  N1 #15     C9 #12     N2       63  39  63  66     0       0.692     0.001   0.000   4.000   0.000
 C11  C10 #13    N1 #15     H10      64  63  39  23     0     179.185     0.001   0.000   4.000   0.000
 C11  N2 #16     C9 #12     N1       64  66  63  39     0      -0.598     0.001   0.000   7.000   0.000
 N1   C10 #13    C11 #14    N2       39  63  64  66     0       0.117     0.000   0.000   7.000   0.000
 N1   C10 #13    C11 #14    H9       39  63  64   5     0    -179.704     0.000   0.000   7.000   0.000
 N2   C9 #12     N1 #15     H10      66  63  39  23     0    -178.981     0.001   0.000   4.000   0.000
 N2   C11 #14    C10 #13    H8       66  64  63   5     0     179.761     0.000   0.000   7.000   0.000
 H2   C5 #5      C6 #6      H3        5  37  37   5     0       0.887     0.002   0.000   7.000   0.000
 H8   C10 #13    C11 #14    H9        5  63  64   5     0      -0.060     0.000   0.000   7.000   0.000
 H8   C10 #13    N1 #15     H10       5  63  39  23     0      -0.504     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.0422


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    40.288    27.232    53.272   -26.040    11.051     2.006

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.782    4.134    6.039   -1.905    0.625  4.193  0.068 
 C5 #5      C2 #2       2.799    3.907    5.743   -1.836    1.967  4.193  0.068 
 C6 #6      C3 #3       2.807    3.791    5.592   -1.800   -1.079  4.193  0.068 
 C7 #7      C3 #3       3.779   -0.043    0.183   -0.226    3.052  4.095  0.067 
 C7 #7      C4 #4       4.276   -0.063    0.038   -0.101    3.602  4.095  0.067 
 C7 #7      C5 #5       3.814   -0.049    0.164   -0.213   -5.500  4.095  0.067 
 C8 #8      C1 #1       4.246   -0.062    0.039   -0.102    1.866  4.075  0.067 
 C8 #8      C2 #2       2.838    2.485    3.859   -1.375   -3.622  4.075  0.067 
 C8 #8      C4 #4       3.635   -0.005    0.276   -0.280    1.561  4.075  0.067 
 O1 #9      C2 #2       2.772    1.907    3.043   -1.135    7.547  3.916  0.061 
 O1 #9      C3 #3       4.150   -0.054    0.029   -0.083   -3.718  3.916  0.061 
 O1 #9      C6 #6       3.584   -0.032    0.185   -0.217    5.860  3.916  0.061 
 O2 #10     C1 #1       3.730   -0.054    0.124   -0.178   -2.059  3.936  0.063 
 O2 #10     C5 #5       3.634   -0.040    0.171   -0.211    3.676  3.936  0.063 
 O2 #10     C6 #6       4.173   -0.056    0.029   -0.085    4.276  3.936  0.063 
 O3 #11     C1 #1       4.150   -0.057    0.032   -0.089   -3.629  3.936  0.063 
 O3 #11     C2 #2       3.660   -0.045    0.156   -0.201    5.362  3.936  0.063 
 O3 #11     C6 #6       3.641   -0.042    0.167   -0.208    5.389  3.936  0.063 
 O3 #11     C8 #8       4.091   -0.056    0.024   -0.080  -11.958  3.771  0.068 
 O3 #11     O2 #10      2.667    1.197    2.183   -0.986   17.694  3.558  0.076 
 C9 #12     C2 #2       3.784   -0.021    0.244   -0.265   -0.989  4.193  0.068 
 C9 #12     C5 #5       4.443   -0.061    0.032   -0.093   -1.125  4.193  0.068 
 C9 #12     C6 #6       3.064    1.465    2.496   -1.031   -1.218  4.193  0.068 
 C10 #13    C1 #1       4.777   -0.045    0.012   -0.058   -1.788  4.193  0.068 
 C10 #13    C7 #7       3.610    0.015    0.319   -0.304  -11.673  4.095  0.067 
 C10 #13    O1 #9       4.160   -0.054    0.028   -0.082   13.560  3.916  0.061 
 C11 #14    C1 #1       4.367   -0.064    0.040   -0.104    0.500  4.193  0.068 
 C11 #14    C6 #6       4.312   -0.066    0.047   -0.113   -0.882  4.193  0.068 
 C11 #14    C7 #7       3.571    0.036    0.363   -0.326    3.020  4.095  0.067 
 C11 #14    O1 #9       4.464   -0.041    0.011   -0.052   -3.237  3.916  0.061 
 N1 #15     C1 #1       3.841   -0.055    0.154   -0.209    0.183  4.095  0.069 
 N1 #15     C6 #6       4.411   -0.058    0.026   -0.085   -0.371  4.095  0.069 
 N1 #15     O1 #9       2.834    1.049    1.922   -0.872   -1.634  3.776  0.068 
 N2 #16     C1 #1       3.038    0.708    1.404   -0.696   -3.930  3.955  0.063 
 N2 #16     C2 #2       4.353   -0.049    0.018   -0.067    6.395  3.955  0.063 
 N2 #16     C5 #5       4.248   -0.054    0.025   -0.079    6.551  3.955  0.063 
 N2 #16     C6 #6       2.979    0.928    1.718   -0.789    9.297  3.955  0.063 
 N2 #16     O1 #9       3.571   -0.074    0.071   -0.144   22.164  3.559  0.074 
 H1 #17     C4 #4       3.400   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H1 #17     C5 #5       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H1 #17     C6 #6       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H1 #17     C7 #7       2.648    0.614    1.039   -0.425    7.877  3.633  0.027 
 H1 #17     C8 #8       2.563    0.821    1.325   -0.504    5.338  3.599  0.028 
 H1 #17     O1 #9       2.461    0.561    1.026   -0.465  -11.308  3.280  0.036 
 H1 #17     O2 #10      2.772    0.092    0.322   -0.230   -4.798  3.325  0.035 
 H1 #17     C9 #12      4.028   -0.022    0.011   -0.033    1.240  3.793  0.025 
 H2 #18     C1 #1       3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H2 #18     C2 #2       3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #18     C3 #3       3.414   -0.006    0.091   -0.098    0.890  3.793  0.025 
 H2 #18     O3 #11      2.593    0.317    0.671   -0.354   -7.528  3.325  0.035 
 H3 #19     C2 #2       3.425   -0.008    0.088   -0.096   -1.612  3.793  0.025 
 H3 #19     C3 #3       3.894   -0.024    0.018   -0.041    1.042  3.793  0.025 
 H3 #19     C4 #4       3.379   -0.001    0.103   -0.104    0.899  3.793  0.025 
 H3 #19     C7 #7       2.797    0.299    0.598   -0.299    7.465  3.633  0.027 
 H3 #19     C9 #12      2.808    0.453    0.798   -0.344    1.769  3.793  0.025 
 H3 #19     C11 #14     3.607   -0.022    0.046   -0.068    1.052  3.793  0.025 
 H3 #19     N2 #16      2.407    0.944    1.533   -0.589  -11.462  3.368  0.034 
 H3 #19     H2 #18      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H4 #20     C2 #2       3.915   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H4 #20     C3 #3       3.281    0.020    0.146   -0.126    0.000  3.793  0.025 
 H5 #21     C2 #2       2.829    0.410    0.738   -0.328    0.000  3.793  0.025 
 H5 #21     C3 #3       2.698    0.729    1.173   -0.444    0.000  3.793  0.025 
 H5 #21     C4 #4       3.992   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H5 #21     H1 #17      2.370    0.134    0.320   -0.186    0.000  2.970  0.022 
 H6 #22     C2 #2       2.831    0.407    0.733   -0.326    0.000  3.793  0.025 
 H6 #22     C3 #3       2.705    0.708    1.145   -0.437    0.000  3.793  0.025 
 H6 #22     C4 #4       4.007   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H6 #22     H1 #17      2.362    0.142    0.333   -0.191    0.000  2.970  0.022 
 H7 #23     C3 #3       2.341    1.333    2.033   -0.700    3.867  3.403  0.031 
 H7 #23     C5 #5       3.144   -0.020    0.085   -0.105   -5.264  3.403  0.031 
 H7 #23     C8 #8       3.453   -0.030    0.017   -0.047   11.945  3.276  0.033 
 H7 #23     O2 #10      2.078    0.039    0.155   -0.116  -25.459  2.469  0.019 
 H8 #24     C9 #12      3.251    0.029    0.163   -0.134    1.149  3.793  0.025 
 H8 #24     N2 #16      3.321   -0.033    0.040   -0.074   -6.265  3.368  0.034 
 H9 #25     C9 #12      3.178    0.057    0.212   -0.155    1.175  3.793  0.025 
 H9 #25     N1 #15      3.231    0.000    0.122   -0.122    0.378  3.633  0.028 
 H9 #25     H8 #24      2.771   -0.016    0.052   -0.068    1.987  2.970  0.022 
 H10 #26    C7 #7       2.756    0.082    0.293   -0.211   13.633  3.299  0.033 
 H10 #26    C11 #14     3.161   -0.022    0.079   -0.101    1.617  3.403  0.031 
 H10 #26    H8 #24      2.565   -0.012    0.061   -0.073    3.857  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VECSAX

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    S3 #3        16    S4 #4        15
 S5 #5        15    S6 #6        15    C1 #7        30    C2 #8        30
 C3 #9        20    C4 #10        1    H1 #11        5    H2 #12        5
 H3 #13        5    C5 #14        3    C6 #15        1    H4 #16        5
 H5 #17        5    H6 #18        5    C7 #19        1    H7 #20        5
 H8 #21        5    H9 #22        5    C8 #23        1    H10 #24       5
 H11 #25       5    H12 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      S3 #3       S=C    S4 #4       S   
 S5 #5       S      S6 #6       S      C1 #7       CE4R   C2 #8       CE4R
 C3 #9       CR4R   C4 #10      CR     H1 #11      HC     H2 #12      HC  
 H3 #13      HC     C5 #14      CSS    C6 #15      CR     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     C7 #19      CR     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     C8 #23      CR     H10 #24     HC  
 H11 #25     HC     H12 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.287    S2 #2     -0.300    S3 #3     -0.380    S4 #4     -0.371
 S5 #5     -0.447    S6 #6     -0.447    C1 #7      0.140    C2 #8     -0.209
 C3 #9      0.789    C4 #10     0.230    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    C5 #14     0.592    C6 #15     0.230    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    C7 #19     0.230    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    C8 #23     0.230    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    S4 #4      0.000
 S5 #5      0.000    S6 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    C5 #14     0.000    C6 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    C7 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    C8 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -44.65044
 
 Bond Stretching          0.69650
 Angle Bending            4.93106
 Out-of-Plane Bending     0.04183
 Stretch-Bend            -0.22996
 Bond Torsion
     Rotatable Bonds     11.13695
     Ring Bonds           1.13597
     Total Torsion       12.27292
 Nonbonded
     vdW Repulsion       36.74758
     vdW Attraction     -29.63981
     Net vdW              7.10777
 Electrostatic          -69.47056
 
     RMS gradient =  1.30E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #7         15   30     0      1.733    1.731    0.002     0.001     3.750
 S1 #1      C3 #9         15   20     0      1.838    1.822    0.016     0.047     2.757
 S2 #2      C1 #7         15   30     0      1.741    1.731    0.010     0.028     3.750
 S2 #2      C4 #10        15    1     0      1.808    1.805    0.003     0.001     2.893
 S3 #3      C5 #14        16    3     0      1.668    1.665    0.003     0.003     4.735
 S4 #4      C5 #14        15    3     0      1.754    1.748    0.006     0.009     3.536
 S4 #4      C6 #15        15    1     0      1.807    1.805    0.002     0.001     2.893
 S5 #5      C3 #9         15   20     0      1.874    1.822    0.052     0.477     2.757
 S5 #5      C7 #19        15    1     0      1.807    1.805    0.002     0.001     2.893
 S6 #6      C3 #9         15   20     0      1.848    1.822    0.026     0.123     2.757
 S6 #6      C8 #23        15    1     0      1.805    1.805    0.000     0.000     2.893
 C1 #7      C2 #8         30   30     0      1.342    1.343   -0.001     0.001     9.579
 C2 #8      C3 #9         30   20     0      1.509    1.507    0.002     0.001     3.977
 C2 #8      C5 #14        30    3     1      1.469    1.471   -0.002     0.002     4.481
 C4 #10     H1 #11         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #10     H2 #12         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #10     H3 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #15     H4 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #15     H5 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #15     H6 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #19     H7 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #19     H8 #21         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #19     H9 #22         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #23     H10 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #23     H11 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #23     H12 #26        1    5     0      1.091    1.093   -0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.6965


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    30   15   20    4      74.394     73.428      0.966      0.040      1.978
 C1   S2 #2      C4    30   15    1    0      98.882     95.613      3.269      0.316      1.379
 C5   S4 #4      C6     3   15    1    0     100.084     97.326      2.758      0.217      1.325
 C3   S5 #5      C7    20   15    1    0      99.517     94.913      4.604      0.614      1.366
 C3   S6 #6      C8    20   15    1    0     101.627     94.913      6.714      1.287      1.366
 S1   C1 #7      S2    15   30   15    0     129.611    130.718     -1.107      0.024      0.876
 S1   C1 #7      C2    15   30   30    4      98.714    100.902     -2.188      0.122      1.141
 S2   C1 #7      C2    15   30   30    0     131.621    132.228     -0.607      0.006      0.782
 C1   C2 #8      C3    30   30   20    4      98.342     95.513      2.829      0.192      1.117
 C1   C2 #8      C5    30   30    3    1     127.603    122.418      5.185      0.487      0.857
 C3   C2 #8      C5    20   30    3    1     133.789    130.677      3.112      0.148      0.714
 S1   C3 #9      S5    15   20   15    0     112.142    114.048     -1.906      0.088      1.094
 S1   C3 #9      S6    15   20   15    0     115.657    114.048      1.609      0.061      1.094
 S1   C3 #9      C2    15   20   30    4      88.477     86.726      1.751      0.096      1.447
 S5   C3 #9      S6    15   20   15    0     110.533    114.048     -3.515      0.304      1.094
 S5   C3 #9      C2    15   20   30    0     111.685    115.468     -3.783      0.309      0.960
 S6   C3 #9      C2    15   20   30    0     116.782    115.468      1.314      0.036      0.960
 S2   C4 #10     H1    15    1    5    0     108.976    109.609     -0.633      0.005      0.576
 S2   C4 #10     H2    15    1    5    0     110.968    109.609      1.359      0.023      0.576
 S2   C4 #10     H3    15    1    5    0     110.835    109.609      1.226      0.019      0.576
 H1   C4 #10     H2     5    1    5    0     108.124    108.836     -0.712      0.006      0.516
 H1   C4 #10     H3     5    1    5    0     108.294    108.836     -0.542      0.003      0.516
 H2   C4 #10     H3     5    1    5    0     109.561    108.836      0.725      0.006      0.516
 S3   C5 #14     S4    16    3   15    0     124.866    124.329      0.537      0.006      0.981
 S3   C5 #14     C2    16    3   30    1     119.781    117.695      2.086      0.093      0.991
 S4   C5 #14     C2    15    3   30    1     115.328    113.753      1.575      0.055      1.026
 S4   C6 #15     H4    15    1    5    0     109.067    109.609     -0.542      0.004      0.576
 S4   C6 #15     H5    15    1    5    0     110.893    109.609      1.284      0.021      0.576
 S4   C6 #15     H6    15    1    5    0     110.842    109.609      1.233      0.019      0.576
 H4   C6 #15     H5     5    1    5    0     108.412    108.836     -0.424      0.002      0.516
 H4   C6 #15     H6     5    1    5    0     108.199    108.836     -0.637      0.005      0.516
 H5   C6 #15     H6     5    1    5    0     109.353    108.836      0.517      0.003      0.516
 S5   C7 #19     H7    15    1    5    0     108.504    109.609     -1.105      0.016      0.576
 S5   C7 #19     H8    15    1    5    0     111.623    109.609      2.014      0.051      0.576
 S5   C7 #19     H9    15    1    5    0     111.547    109.609      1.938      0.047      0.576
 H7   C7 #19     H8     5    1    5    0     107.758    108.836     -1.078      0.013      0.516
 H7   C7 #19     H9     5    1    5    0     107.685    108.836     -1.151      0.015      0.516
 H8   C7 #19     H9     5    1    5    0     109.565    108.836      0.729      0.006      0.516
 S6   C8 #23     H10   15    1    5    0     108.508    109.609     -1.101      0.015      0.576
 S6   C8 #23     H11   15    1    5    0     110.938    109.609      1.329      0.022      0.576
 S6   C8 #23     H12   15    1    5    0     112.320    109.609      2.711      0.091      0.576
 H10  C8 #23     H11    5    1    5    0     107.540    108.836     -1.296      0.019      0.516
 H10  C8 #23     H12    5    1    5    0     107.768    108.836     -1.068      0.013      0.516
 H11  C8 #23     H12    5    1    5    0     109.594    108.836      0.758      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.9311


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3    30   15   20    4      74.394      0.966      0.002      0.001      0.300
 C3   S1 #1      C1    20   15   30    4      74.394      0.966      0.016      0.011      0.300
 C1   S2 #2      C4    30   15    1    0      98.882      3.269      0.010      0.025      0.300
 C4   S2 #2      C1     1   15   30    0      98.882      3.269      0.003      0.006      0.300
 C5   S4 #4      C6     3   15    1    0     100.084      2.758      0.006      0.012      0.300
 C6   S4 #4      C5     1   15    3    0     100.084      2.758      0.002      0.003      0.300
 C3   S5 #5      C7    20   15    1    0      99.517      4.604      0.052      0.179      0.300
 C7   S5 #5      C3     1   15   20    0      99.517      4.604      0.002      0.007      0.300
 C3   S6 #6      C8    20   15    1    0     101.627      6.714      0.026      0.129      0.300
 C8   S6 #6      C3     1   15   20    0     101.627      6.714      0.000     -0.002      0.300
 S1   C1 #7      S2    15   30   15    0     129.611     -1.107      0.002     -0.002      0.500
 S2   C1 #7      S1    15   30   15    0     129.611     -1.107      0.010     -0.014      0.500
 S1   C1 #7      C2    15   30   30    4      98.714     -2.188      0.002     -0.005      0.500
 C2   C1 #7      S1    30   30   15    4      98.714     -2.188     -0.001      0.002      0.300
 S2   C1 #7      C2    15   30   30    0     131.621     -0.607      0.010     -0.008      0.500
 C2   C1 #7      S2    30   30   15    0     131.621     -0.607     -0.001      0.001      0.300
 C1   C2 #8      C3    30   30   20    4      98.342      2.829     -0.001     -0.006      0.705
 C3   C2 #8      C1    20   30   30    4      98.342      2.829      0.002      0.007      0.413
 C1   C2 #8      C5    30   30    3    1     127.603      5.185     -0.001     -0.004      0.300
 C5   C2 #8      C1     3   30   30    1     127.603      5.185     -0.002     -0.010      0.300
 C3   C2 #8      C5    20   30    3    1     133.789      3.112      0.002      0.005      0.300
 C5   C2 #8      C3     3   30   20    1     133.789      3.112     -0.002     -0.006      0.300
 S1   C3 #9      S5    15   20   15    0     112.142     -1.906      0.016     -0.037      0.500
 S5   C3 #9      S1    15   20   15    0     112.142     -1.906      0.052     -0.124      0.500
 S1   C3 #9      S6    15   20   15    0     115.657      1.609      0.016      0.032      0.500
 S6   C3 #9      S1    15   20   15    0     115.657      1.609      0.026      0.052      0.500
 S1   C3 #9      C2    15   20   30    4      88.477      1.751      0.016      0.034      0.500
 C2   C3 #9      S1    30   20   15    4      88.477      1.751      0.002      0.003      0.300
 S5   C3 #9      S6    15   20   15    0     110.533     -3.515      0.052     -0.228      0.500
 S6   C3 #9      S5    15   20   15    0     110.533     -3.515      0.026     -0.113      0.500
 S5   C3 #9      C2    15   20   30    0     111.685     -3.783      0.052     -0.245      0.500
 C2   C3 #9      S5    30   20   15    0     111.685     -3.783      0.002     -0.006      0.300
 S6   C3 #9      C2    15   20   30    0     116.782      1.314      0.026      0.042      0.500
 C2   C3 #9      S6    30   20   15    0     116.782      1.314      0.002      0.002      0.300
 S2   C4 #10     H1    15    1    5    0     108.976     -0.633      0.003     -0.001      0.255
 H1   C4 #10     S2     5    1   15    0     108.976     -0.633      0.000      0.000      0.018
 S2   C4 #10     H2    15    1    5    0     110.968      1.359      0.003      0.002      0.255
 H2   C4 #10     S2     5    1   15    0     110.968      1.359      0.000      0.000      0.018
 S2   C4 #10     H3    15    1    5    0     110.835      1.226      0.003      0.002      0.255
 H3   C4 #10     S2     5    1   15    0     110.835      1.226      0.001      0.000      0.018
 H1   C4 #10     H2     5    1    5    0     108.124     -0.712      0.000      0.000      0.115
 H2   C4 #10     H1     5    1    5    0     108.124     -0.712      0.000      0.000      0.115
 H1   C4 #10     H3     5    1    5    0     108.294     -0.542      0.000      0.000      0.115
 H3   C4 #10     H1     5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 H2   C4 #10     H3     5    1    5    0     109.561      0.725      0.000      0.000      0.115
 H3   C4 #10     H2     5    1    5    0     109.561      0.725      0.001      0.000      0.115
 S3   C5 #14     S4    16    3   15    0     124.866      0.537      0.003      0.002      0.500
 S4   C5 #14     S3    15    3   16    0     124.866      0.537      0.006      0.004      0.500
 S3   C5 #14     C2    16    3   30    2     119.781      2.086      0.003      0.008      0.500
 C2   C5 #14     S3    30    3   16    2     119.781      2.086     -0.002     -0.004      0.300
 S4   C5 #14     C2    15    3   30    2     115.328      1.575      0.006      0.012      0.500
 C2   C5 #14     S4    30    3   15    2     115.328      1.575     -0.002     -0.003      0.300
 S4   C6 #15     H4    15    1    5    0     109.067     -0.542      0.002     -0.001      0.255
 H4   C6 #15     S4     5    1   15    0     109.067     -0.542      0.000      0.000      0.018
 S4   C6 #15     H5    15    1    5    0     110.893      1.284      0.002      0.001      0.255
 H5   C6 #15     S4     5    1   15    0     110.893      1.284      0.000      0.000      0.018
 S4   C6 #15     H6    15    1    5    0     110.842      1.233      0.002      0.001      0.255
 H6   C6 #15     S4     5    1   15    0     110.842      1.233      0.000      0.000      0.018
 H4   C6 #15     H5     5    1    5    0     108.412     -0.424      0.000      0.000      0.115
 H5   C6 #15     H4     5    1    5    0     108.412     -0.424      0.000      0.000      0.115
 H4   C6 #15     H6     5    1    5    0     108.199     -0.637      0.000      0.000      0.115
 H6   C6 #15     H4     5    1    5    0     108.199     -0.637      0.000      0.000      0.115
 H5   C6 #15     H6     5    1    5    0     109.353      0.517      0.000      0.000      0.115
 H6   C6 #15     H5     5    1    5    0     109.353      0.517      0.000      0.000      0.115
 S5   C7 #19     H7    15    1    5    0     108.504     -1.105      0.002     -0.001      0.255
 H7   C7 #19     S5     5    1   15    0     108.504     -1.105      0.001      0.000      0.018
 S5   C7 #19     H8    15    1    5    0     111.623      2.014      0.002      0.003      0.255
 H8   C7 #19     S5     5    1   15    0     111.623      2.014     -0.001      0.000      0.018
 S5   C7 #19     H9    15    1    5    0     111.547      1.938      0.002      0.003      0.255
 H9   C7 #19     S5     5    1   15    0     111.547      1.938     -0.001      0.000      0.018
 H7   C7 #19     H8     5    1    5    0     107.758     -1.078      0.001      0.000      0.115
 H8   C7 #19     H7     5    1    5    0     107.758     -1.078     -0.001      0.000      0.115
 H7   C7 #19     H9     5    1    5    0     107.685     -1.151      0.001      0.000      0.115
 H9   C7 #19     H7     5    1    5    0     107.685     -1.151     -0.001      0.000      0.115
 H8   C7 #19     H9     5    1    5    0     109.565      0.729     -0.001      0.000      0.115
 H9   C7 #19     H8     5    1    5    0     109.565      0.729     -0.001      0.000      0.115
 S6   C8 #23     H10   15    1    5    0     108.508     -1.101      0.000      0.000      0.255
 H10  C8 #23     S6     5    1   15    0     108.508     -1.101      0.001      0.000      0.018
 S6   C8 #23     H11   15    1    5    0     110.938      1.329      0.000      0.000      0.255
 H11  C8 #23     S6     5    1   15    0     110.938      1.329      0.000      0.000      0.018
 S6   C8 #23     H12   15    1    5    0     112.320      2.711      0.000     -0.001      0.255
 H12  C8 #23     S6     5    1   15    0     112.320      2.711     -0.002      0.000      0.018
 H10  C8 #23     H11    5    1    5    0     107.540     -1.296      0.001      0.000      0.115
 H11  C8 #23     H10    5    1    5    0     107.540     -1.296      0.000      0.000      0.115
 H10  C8 #23     H12    5    1    5    0     107.768     -1.068      0.001      0.000      0.115
 H12  C8 #23     H10    5    1    5    0     107.768     -1.068     -0.002      0.000      0.115
 H11  C8 #23     H12    5    1    5    0     109.594      0.758      0.000      0.000      0.115
 H12  C8 #23     H11    5    1    5    0     109.594      0.758     -0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2300


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   C2 #8         15 30 15 30        -2.439       0.001      0.010
 S1   C1   C2   S2 #2         15 30 30 15         1.901       0.001      0.010
 S2   C1   C2   S1 #1         15 30 30 15        -2.514       0.001      0.010
 C1   C2   C3   C5 #14        30 30 20  3        -4.191       0.004      0.010
 C1   C2   C5   C3 #9         30 30  3 20         5.237       0.006      0.010
 C3   C2   C5   C1 #7         20 30  3 30        -5.749       0.007      0.010
 S3   C5   S4   C2 #8         16  3 15 30         1.656       0.008      0.130
 S3   C5   C2   S4 #4         16  3 30 15        -1.565       0.007      0.130
 S4   C5   C2   S3 #3         15  3 30 16         1.503       0.006      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0418


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #7      S2 #2      C4       15  30  15   1     0     -51.316     0.867   0.000   1.423   0.000
 S1   C1 #7      C2 #8      C3       15  30  30  20     4       2.343     0.003   0.000   1.800   0.000
 S1   C1 #7      C2 #8      C5       15  30  30   3     0     177.049     0.032   0.000  12.000   0.000
 S1   C3 #9      S5 #5      C7       15  20  15   1     0     -66.380     0.009   0.000   0.000   0.336
 S1   C3 #9      S6 #6      C8       15  20  15   1     0     -44.585     0.052   0.000   0.000   0.336
 S1   C3 #9      C2 #8      C1       15  20  30  30     4      -2.184     0.000   0.000   0.000   0.000
 S1   C3 #9      C2 #8      C5       15  20  30   3     2    -176.373     0.000   0.000   0.000   0.000
 S2   C1 #7      S1 #1      C3       15  30  15  20     0    -179.509     0.000   0.000   1.423   0.000
 S2   C1 #7      C2 #8      C3       15  30  30  20     0     179.800     0.000   0.000  12.000   0.000
 S2   C1 #7      C2 #8      C5       15  30  30   3     0      -5.494     0.110   0.000  12.000   0.000
 S3   C5 #14     S4 #4      C6       16   3  15   1     0      65.687     1.182   0.000   1.423   0.000
 S3   C5 #14     C2 #8      C1       16   3  30  30     1     105.262     1.675   0.000   1.800   0.000
 S3   C5 #14     C2 #8      C3       16   3  30  20     1     -82.002     1.765   0.000   1.800   0.000
 S4   C5 #14     C2 #8      C1       15   3  30  30     1     -73.006     1.646   0.000   1.800   0.000
 S4   C5 #14     C2 #8      C3       15   3  30  20     1      99.730     1.749   0.000   1.800   0.000
 S5   C3 #9      S1 #1      C1       15  20  15  30     0    -111.108     0.318   0.000   0.000   0.336
 S5   C3 #9      S6 #6      C8       15  20  15   1     0    -173.371     0.010   0.000   0.000   0.336
 S5   C3 #9      C2 #8      C1       15  20  30  30     0     111.093     0.000   0.000   0.000   0.000
 S5   C3 #9      C2 #8      C5       15  20  30   3     2     -63.096     0.000   0.000   0.000   0.000
 S6   C3 #9      S1 #1      C1       15  20  15  30     0     120.900     0.336   0.000   0.000   0.336
 S6   C3 #9      S5 #5      C7       15  20  15   1     0      64.281     0.004   0.000   0.000   0.336
 S6   C3 #9      C2 #8      C1       15  20  30  30     0    -120.333     0.000   0.000   0.000   0.000
 S6   C3 #9      C2 #8      C5       15  20  30   3     2      65.478     0.000   0.000   0.000   0.000
 C1   S1 #1      C3 #9      C2       30  15  20  30     4       1.737     0.335   0.000   0.000   0.336
 C1   S2 #2      C4 #10     H1       30  15   1   5     0    -173.536     0.011   0.000   0.000   0.400
 C1   S2 #2      C4 #10     H2       30  15   1   5     0      67.514     0.015   0.000   0.000   0.400
 C1   S2 #2      C4 #10     H3       30  15   1   5     0     -54.457     0.008   0.000   0.000   0.400
 C2   C1 #7      S1 #1      C3       30  30  15  20     4      -1.976     0.002   0.000   1.423   0.000
 C2   C1 #7      S2 #2      C4       30  30  15   1     0     131.948     0.787   0.000   1.423   0.000
 C2   C3 #9      S5 #5      C7       30  20  15   1     0    -163.903     0.056   0.000   0.000   0.336
 C2   C3 #9      S6 #6      C8       30  20  15   1     0      57.504     0.001   0.000   0.000   0.336
 C2   C5 #14     S4 #4      C6       30   3  15   1     2    -116.145     1.147   0.000   1.423   0.000
 C3   S5 #5      C7 #19     H7       20  15   1   5     0     177.300     0.002   0.000   0.000   0.400
 C3   S5 #5      C7 #19     H8       20  15   1   5     0      58.704     0.000   0.000   0.000   0.400
 C3   S5 #5      C7 #19     H9       20  15   1   5     0     -64.239     0.005   0.000   0.000   0.400
 C3   S6 #6      C8 #23     H10      20  15   1   5     0    -170.410     0.025   0.000   0.000   0.400
 C3   S6 #6      C8 #23     H11      20  15   1   5     0      71.662     0.036   0.000   0.000   0.400
 C3   S6 #6      C8 #23     H12      20  15   1   5     0     -51.378     0.020   0.000   0.000   0.400
 C5   S4 #4      C6 #15     H4        3  15   1   5     0     171.309     0.020   0.000   0.000   0.400
 C5   S4 #4      C6 #15     H5        3  15   1   5     0      51.992     0.017   0.000   0.000   0.400
 C5   S4 #4      C6 #15     H6        3  15   1   5     0     -69.668     0.025   0.000   0.000   0.400

   TOTAL TORSION STRAIN ENERGY =    12.2729


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -51.226     7.108    36.748   -29.640   -69.471    11.137

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S3 #3      S1 #1       4.901   -0.219    0.094   -0.313    7.315  4.529  0.263 
 S3 #3      S2 #2       4.400   -0.255    0.379   -0.635    8.507  4.529  0.263 
 S4 #4      S1 #1       4.777   -0.214    0.084   -0.298    7.324  4.369  0.268 
 S4 #4      S2 #2       3.923   -0.056    1.025   -1.082    9.302  4.369  0.268 
 S5 #5      S2 #2       5.095   -0.159    0.036   -0.195    8.656  4.369  0.268 
 S5 #5      S3 #3       4.819   -0.232    0.118   -0.349   11.584  4.529  0.263 
 S5 #5      S4 #4       3.980   -0.124    0.861   -0.985   13.664  4.369  0.268 
 S6 #6      S2 #2       5.259   -0.135    0.023   -0.158    8.387  4.369  0.268 
 S6 #6      S3 #3       3.947    0.150    1.437   -1.287   14.113  4.529  0.263 
 S6 #6      S4 #4       5.147   -0.151    0.031   -0.183   10.597  4.369  0.268 
 C1 #7      S3 #3       3.707    0.356    1.204   -0.849   -3.526  4.459  0.128 
 C1 #7      S4 #4       3.447    0.722    1.820   -1.099   -3.699  4.286  0.134 
 C1 #7      S5 #5       3.493    0.566    1.576   -1.010   -4.399  4.286  0.134 
 C1 #7      S6 #6       3.623    0.244    1.041   -0.797   -4.243  4.286  0.134 
 C3 #9      S2 #2       3.898   -0.096    0.309   -0.404  -14.931  4.180  0.128 
 C3 #9      S3 #3       3.743    0.147    0.796   -0.649  -19.688  4.372  0.118 
 C3 #9      S4 #4       3.864   -0.084    0.344   -0.428  -18.625  4.180  0.128 
 C4 #10     S1 #1       3.429    0.477    1.405   -0.928   -4.726  4.180  0.128 
 C4 #10     S4 #4       4.725   -0.089    0.026   -0.115   -5.934  4.180  0.128 
 C4 #10     C2 #8       3.882   -0.060    0.123   -0.183   -3.045  4.075  0.067 
 H1 #11     C1 #7       3.671   -0.024    0.037   -0.061    0.000  3.793  0.025 
 H2 #12     S1 #1       3.131    0.283    0.671   -0.388    0.000  3.929  0.044 
 H2 #12     C1 #7       2.958    0.221    0.468   -0.247    0.000  3.793  0.025 
 H3 #13     S1 #1       3.507   -0.004    0.183   -0.187    0.000  3.929  0.044 
 H3 #13     S4 #4       4.249   -0.037    0.016   -0.053    0.000  3.929  0.044 
 H3 #13     C1 #7       2.835    0.400    0.723   -0.323    0.000  3.793  0.025 
 H3 #13     C2 #8       3.781   -0.025    0.026   -0.050    0.000  3.793  0.025 
 C5 #14     S1 #1       3.810   -0.053    0.434   -0.487  -10.961  4.198  0.129 
 C5 #14     S2 #2       3.399    0.619    1.638   -1.019  -12.823  4.198  0.129 
 C5 #14     S5 #5       3.583    0.177    0.902   -0.725  -18.140  4.198  0.129 
 C5 #14     S6 #6       3.697    0.032    0.624   -0.592  -17.588  4.198  0.129 
 C6 #15     S3 #3       3.489    0.733    1.754   -1.021   -6.150  4.372  0.118 
 C6 #15     S5 #5       4.107   -0.127    0.161   -0.288   -8.213  4.180  0.128 
 C6 #15     C2 #8       3.780   -0.046    0.171   -0.217   -3.126  4.075  0.067 
 C6 #15     C3 #9       4.483   -0.045    0.012   -0.058   13.293  3.938  0.068 
 H4 #16     S3 #3       4.543   -0.031    0.012   -0.043    0.000  4.159  0.038 
 H4 #16     C5 #14      3.699   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H5 #17     S3 #3       3.639    0.017    0.198   -0.181    0.000  4.159  0.038 
 H5 #17     S5 #5       3.327    0.078    0.341   -0.263    0.000  3.929  0.044 
 H5 #17     C2 #8       3.595   -0.021    0.048   -0.070    0.000  3.793  0.025 
 H5 #17     C5 #14      2.850    0.226    0.491   -0.265    0.000  3.633  0.027 
 H6 #18     S3 #3       3.219    0.383    0.783   -0.400    0.000  4.159  0.038 
 H6 #18     C5 #14      3.010    0.083    0.269   -0.186    0.000  3.633  0.027 
 C7 #19     S1 #1       3.443    0.439    1.344   -0.904   -4.707  4.180  0.128 
 C7 #19     S6 #6       3.384    0.618    1.629   -1.011   -7.457  4.180  0.128 
 C7 #19     C1 #7       4.563   -0.048    0.015   -0.063    2.318  4.075  0.067 
 C7 #19     C2 #8       4.171   -0.065    0.049   -0.114   -2.836  4.075  0.067 
 H7 #20     S6 #6       4.386   -0.033    0.011   -0.043    0.000  3.929  0.044 
 H7 #20     C3 #9       3.794   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H8 #21     S1 #1       2.967    0.633    1.181   -0.549    0.000  3.929  0.044 
 H8 #21     S6 #6       3.713   -0.038    0.091   -0.129    0.000  3.929  0.044 
 H8 #21     C3 #9       2.974    0.090    0.284   -0.194    0.000  3.599  0.028 
 H9 #22     S1 #1       3.849   -0.044    0.058   -0.102    0.000  3.929  0.044 
 H9 #22     S6 #6       2.945    0.699    1.274   -0.575    0.000  3.929  0.044 
 H9 #22     C3 #9       3.026    0.060    0.233   -0.173    0.000  3.599  0.028 
 C8 #23     S1 #1       3.277    1.061    2.303   -1.242   -4.941  4.180  0.128 
 C8 #23     S2 #2       4.877   -0.076    0.017   -0.093   -4.650  4.180  0.128 
 C8 #23     S3 #3       4.019   -0.069    0.340   -0.409   -7.132  4.372  0.118 
 C8 #23     S5 #5       4.538   -0.105    0.044   -0.149   -5.581  4.180  0.128 
 C8 #23     C1 #7       3.604    0.009    0.305   -0.296    2.926  4.075  0.067 
 C8 #23     C2 #8       3.277    0.360    0.908   -0.547   -3.598  4.075  0.067 
 C8 #23     C5 #14      4.127   -0.064    0.040   -0.104   10.826  3.961  0.068 
 H10 #24    S1 #1       4.352   -0.034    0.012   -0.045    0.000  3.929  0.044 
 H10 #24    S3 #3       4.470   -0.032    0.015   -0.047    0.000  4.159  0.038 
 H10 #24    C3 #9       3.798   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H11 #25    S1 #1       2.964    0.640    1.192   -0.552    0.000  3.929  0.044 
 H11 #25    C1 #7       3.664   -0.023    0.038   -0.062    0.000  3.793  0.025 
 H11 #25    C2 #8       3.702   -0.024    0.033   -0.058    0.000  3.793  0.025 
 H11 #25    C3 #9       3.122    0.020    0.162   -0.142    0.000  3.599  0.028 
 H12 #26    S1 #1       3.344    0.067    0.321   -0.254    0.000  3.929  0.044 
 H12 #26    S2 #2       4.172   -0.040    0.021   -0.060    0.000  3.929  0.044 
 H12 #26    S3 #3       3.268    0.304    0.667   -0.363    0.000  4.159  0.038 
 H12 #26    C1 #7       3.141    0.075    0.242   -0.167    0.000  3.793  0.025 
 H12 #26    C2 #8       2.857    0.361    0.668   -0.308    0.000  3.793  0.025 
 H12 #26    C3 #9       2.954    0.103    0.305   -0.202    0.000  3.599  0.028 
 H12 #26    C5 #14      3.511   -0.026    0.042   -0.069    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEDTED

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           7
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    N1 #2         9    C1 #3         3    N2 #4        39
 C2 #5        63    N3 #6        66    N4 #7        43    C3 #8        64
 C4 #9        63    O1 #10       32    O2 #11       32    N5 #12       40
 C5 #13        1    C6 #14        1    H1 #15        5    H2 #16       28
 H3 #17       28    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   N1 #2       N=C    C1 #3       C=N    N2 #4       NPYL
 C2 #5       C5A    N3 #6       N5B    N4 #7       NSO2   C3 #8       C5B 
 C4 #9       C5A    O1 #10      O2S    O2 #11      O2S    N5 #12      NC=N
 C5 #13      CR     C6 #14      CR     H1 #15      HC     H2 #16      HNCN
 H3 #17      HNCN   H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.626    N1 #2     -0.638    C1 #3      0.585    N2 #4      0.048
 C2 #5      0.037    N3 #6     -0.565    N4 #7     -0.639    C3 #8      0.372
 C4 #9     -0.237    O1 #10    -0.650    O2 #11    -0.650    N5 #12    -0.850
 C5 #13     0.256    C6 #14     0.356    H1 #15     0.150    H2 #16     0.400
 H3 #17     0.400    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    C1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C3 #8      0.000
 C4 #9      0.000    O1 #10     0.000    O2 #11     0.000    N5 #12     0.000
 C5 #13     0.000    C6 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -201.69887
 
 Bond Stretching          0.40316
 Angle Bending            8.98380
 Out-of-Plane Bending    -1.08020
 Stretch-Bend            -0.21278
 Bond Torsion
     Rotatable Bonds      4.10407
     Ring Bonds           7.14456
     Total Torsion       11.24863
 Nonbonded
     vdW Repulsion       33.96834
     vdW Attraction     -21.45022
     Net vdW             12.51811
 Electrostatic         -233.55959
 
     RMS gradient =  3.53E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N1 #2         18    9     0      1.627    1.626    0.001     0.000     4.465
 S1 #1      N4 #7         18   43     0      1.692    1.710   -0.018     0.077     3.301
 S1 #1      O1 #10        18   32     0      1.451    1.450    0.001     0.000    10.748
 S1 #1      O2 #11        18   32     0      1.450    1.450    0.000     0.000    10.748
 N1 #2      C1 #3          9    3     0      1.298    1.290    0.008     0.042    10.077
 C1 #3      C4 #9          3   63     1      1.437    1.423    0.014     0.070     5.468
 C1 #3      N5 #12         3   40     0      1.373    1.370    0.003     0.004     6.110
 N2 #4      C2 #5         39   63     0      1.369    1.364    0.005     0.010     6.301
 N2 #4      C4 #9         39   63     0      1.372    1.364    0.008     0.025     6.301
 N2 #4      C5 #13        39    1     0      1.441    1.445   -0.004     0.006     6.114
 C2 #5      N3 #6         63   66     0      1.314    1.313    0.001     0.001     8.326
 C2 #5      H1 #15        63    5     0      1.083    1.080    0.003     0.004     5.531
 N3 #6      C3 #8         66   64     0      1.365    1.369   -0.004     0.005     4.456
 N4 #7      C3 #8         43   64     0      1.382    1.399   -0.017     0.117     5.389
 N4 #7      C6 #14        43    1     0      1.463    1.472   -0.009     0.024     3.971
 C3 #8      C4 #9         64   63     0      1.375    1.377   -0.002     0.002     7.118
 N5 #12     H2 #16        40   28     0      1.013    1.018   -0.005     0.011     6.576
 N5 #12     H3 #17        40   28     0      1.018    1.018    0.000     0.000     6.576
 C5 #13     H4 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #13     H5 #19         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #13     H6 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #14     H7 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H8 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H9 #23         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.4032


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N4     9   18   43    0     109.626    109.227      0.399      0.005      1.323
 N1   S1 #1      O1     9   18   32    0     107.654    109.945     -2.291      0.185      1.583
 N1   S1 #1      O2     9   18   32    0     107.515    109.945     -2.430      0.208      1.583
 N4   S1 #1      O1    43   18   32    0     106.580    108.548     -1.968      0.135      1.569
 N4   S1 #1      O2    43   18   32    0     106.238    108.548     -2.310      0.186      1.569
 O1   S1 #1      O2    32   18   32    0     119.018    120.924     -1.906      0.127      1.569
 S1   N1 #2      C1    18    9    3    0     120.852    114.743      6.109      0.944      1.205
 N1   C1 #3      C4     9    3   63    1     121.547    120.054      1.493      0.049      1.004
 N1   C1 #3      N5     9    3   40    0     115.821    128.078    -12.257      3.018      0.844
 C4   C1 #3      N5    63    3   40    1     122.615    126.089     -3.474      0.241      0.888
 C2   N2 #4      C4    63   39   63    0     107.505    109.599     -2.094      0.112      1.152
 C2   N2 #4      C5    63   39    1    0     124.880    123.380      1.500      0.042      0.854
 C4   N2 #4      C5    63   39    1    0     127.546    123.380      4.166      0.315      0.854
 N2   C2 #5      N3    39   63   66    0     111.629    110.865      0.764      0.013      1.012
 N2   C2 #5      H1    39   63    5    0     123.026    121.127      1.899      0.048      0.617
 N3   C2 #5      H1    66   63    5    0     125.342    125.134      0.208      0.001      0.643
 C2   N3 #6      C3    63   66   64    0     104.810    103.779      1.031      0.028      1.206
 S1   N4 #7      C3    18   43   64    0     114.398    116.279     -1.881      0.087      1.108
 S1   N4 #7      C6    18   43    1    0     116.865    115.011      1.854      0.083      1.116
 C3   N4 #7      C6    64   43    1    0     120.596    116.188      4.408      0.423      1.025
 N3   C3 #8      N4    66   64   43    0     125.356    123.409      1.947      0.083      1.017
 N3   C3 #8      C4    66   64   63    0     111.716    111.621      0.095      0.000      1.038
 N4   C3 #8      C4    43   64   63    0     122.922    126.749     -3.827      0.292      0.885
 C1   C4 #9      N2     3   63   39    1     131.344    125.395      5.949      0.669      0.900
 C1   C4 #9      C3     3   63   64    1     124.378    130.065     -5.687      0.565      0.766
 N2   C4 #9      C3    39   63   64    0     104.268    107.255     -2.987      0.162      0.813
 C1   N5 #12     H2     3   40   28    0     114.337    114.808     -0.471      0.003      0.700
 C1   N5 #12     H3     3   40   28    0     110.225    114.808     -4.583      0.333      0.700
 H2   N5 #12     H3    28   40   28    0     110.301    109.160      1.141      0.016      0.560
 N2   C5 #13     H4    39    1    5    0     109.502    106.299      3.203      0.178      0.811
 N2   C5 #13     H5    39    1    5    0     108.443    106.299      2.144      0.081      0.811
 N2   C5 #13     H6    39    1    5    0     108.923    106.299      2.624      0.120      0.811
 H4   C5 #13     H5     5    1    5    0     109.655    108.836      0.819      0.008      0.516
 H4   C5 #13     H6     5    1    5    0     109.258    108.836      0.422      0.002      0.516
 H5   C5 #13     H6     5    1    5    0     111.036    108.836      2.200      0.054      0.516
 N4   C6 #14     H7    43    1    5    0     110.800    109.083      1.717      0.044      0.692
 N4   C6 #14     H8    43    1    5    0     111.111    109.083      2.028      0.062      0.692
 N4   C6 #14     H9    43    1    5    0     110.190    109.083      1.107      0.018      0.692
 H7   C6 #14     H8     5    1    5    0     108.950    108.836      0.114      0.000      0.516
 H7   C6 #14     H9     5    1    5    0     108.814    108.836     -0.022      0.000      0.516
 H8   C6 #14     H9     5    1    5    0     106.864    108.836     -1.972      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.9838


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N4     9   18   43    0     109.626      0.399      0.001      0.000      0.300
 N4   S1 #1      N1    43   18    9    0     109.626      0.399     -0.018     -0.005      0.300
 N1   S1 #1      O1     9   18   32    0     107.654     -2.291      0.001     -0.001      0.300
 O1   S1 #1      N1    32   18    9    0     107.654     -2.291      0.001     -0.001      0.300
 N1   S1 #1      O2     9   18   32    0     107.515     -2.430      0.001     -0.001      0.300
 O2   S1 #1      N1    32   18    9    0     107.515     -2.430      0.000     -0.001      0.300
 N4   S1 #1      O1    43   18   32    0     106.580     -1.968     -0.018      0.025      0.281
 O1   S1 #1      N4    32   18   43    0     106.580     -1.968      0.001     -0.001      0.384
 N4   S1 #1      O2    43   18   32    0     106.238     -2.310     -0.018      0.029      0.281
 O2   S1 #1      N4    32   18   43    0     106.238     -2.310      0.000     -0.001      0.384
 O1   S1 #1      O2    32   18   32    0     119.018     -1.906      0.001     -0.001      0.404
 O2   S1 #1      O1    32   18   32    0     119.018     -1.906      0.000     -0.001      0.404
 S1   N1 #2      C1    18    9    3    0     120.852      6.109      0.001      0.005      0.500
 C1   N1 #2      S1     3    9   18    0     120.852      6.109      0.008      0.035      0.300
 N1   C1 #3      C4     9    3   63    2     121.547      1.493      0.008      0.009      0.300
 C4   C1 #3      N1    63    3    9    2     121.547      1.493      0.014      0.015      0.300
 N1   C1 #3      N5     9    3   40    0     115.821    -12.257      0.008     -0.160      0.680
 N5   C1 #3      N1    40    3    9    0     115.821    -12.257      0.003     -0.025      0.260
 C4   C1 #3      N5    63    3   40    2     122.615     -3.474      0.014     -0.036      0.300
 N5   C1 #3      C4    40    3   63    2     122.615     -3.474      0.003     -0.008      0.300
 C2   N2 #4      C4    63   39   63    0     107.505     -2.094      0.005     -0.012      0.469
 C4   N2 #4      C2    63   39   63    0     107.505     -2.094      0.008     -0.019      0.469
 C2   N2 #4      C5    63   39    1    0     124.880      1.500      0.005      0.009      0.500
 C5   N2 #4      C2     1   39   63    0     124.880      1.500     -0.004     -0.004      0.313
 C4   N2 #4      C5    63   39    1    0     127.546      4.166      0.008      0.039      0.500
 C5   N2 #4      C4     1   39   63    0     127.546      4.166     -0.004     -0.012      0.313
 N2   C2 #5      N3    39   63   66    0     111.629      0.764      0.005      0.004      0.436
 N3   C2 #5      N2    66   63   39    0     111.629      0.764      0.001      0.001      0.525
 N2   C2 #5      H1    39   63    5    0     123.026      1.899      0.005      0.015      0.654
 H1   C2 #5      N2     5   63   39    0     123.026      1.899      0.003      0.000      0.009
 N3   C2 #5      H1    66   63    5    0     125.342      0.208      0.001      0.000      0.464
 H1   C2 #5      N3     5   63   66    0     125.342      0.208      0.003      0.000      0.110
 C2   N3 #6      C3    63   66   64    0     104.810      1.031      0.001      0.001      0.213
 C3   N3 #6      C2    64   66   63    0     104.810      1.031     -0.004      0.002     -0.173
 S1   N4 #7      C3    18   43   64    0     114.398     -1.881     -0.018      0.042      0.500
 C3   N4 #7      S1    64   43   18    0     114.398     -1.881     -0.017      0.024      0.300
 S1   N4 #7      C6    18   43    1    0     116.865      1.854     -0.018     -0.041      0.500
 C6   N4 #7      S1     1   43   18    0     116.865      1.854     -0.009     -0.013      0.300
 C3   N4 #7      C6    64   43    1    0     120.596      4.408     -0.017     -0.057      0.300
 C6   N4 #7      C3     1   43   64    0     120.596      4.408     -0.009     -0.030      0.300
 N3   C3 #8      N4    66   64   43    0     125.356      1.947     -0.004     -0.006      0.300
 N4   C3 #8      N3    43   64   66    0     125.356      1.947     -0.017     -0.025      0.300
 N3   C3 #8      C4    66   64   63    0     111.716      0.095     -0.004      0.000      0.078
 C4   C3 #8      N3    63   64   66    0     111.716      0.095     -0.002      0.000      0.171
 N4   C3 #8      C4    43   64   63    0     122.922     -3.827     -0.017      0.049      0.300
 C4   C3 #8      N4    63   64   43    0     122.922     -3.827     -0.002      0.006      0.300
 C1   C4 #9      N2     3   63   39    1     131.344      5.949      0.014      0.061      0.300
 N2   C4 #9      C1    39   63    3    1     131.344      5.949      0.008      0.034      0.300
 C1   C4 #9      C3     3   63   64    1     124.378     -5.687      0.014     -0.058      0.300
 C3   C4 #9      C1    64   63    3    1     124.378     -5.687     -0.002      0.009      0.300
 N2   C4 #9      C3    39   63   64    0     104.268     -2.987      0.008     -0.024      0.422
 C3   C4 #9      N2    64   63   39    0     104.268     -2.987     -0.002      0.007      0.409
 C1   N5 #12     H2     3   40   28    0     114.337     -0.471      0.003     -0.001      0.228
 H2   N5 #12     C1    28   40    3    0     114.337     -0.471     -0.005      0.001      0.104
 C1   N5 #12     H3     3   40   28    0     110.225     -4.583      0.003     -0.008      0.228
 H3   N5 #12     C1    28   40    3    0     110.225     -4.583      0.000      0.000      0.104
 H2   N5 #12     H3    28   40   28    0     110.301      1.141     -0.005     -0.001      0.094
 H3   N5 #12     H2    28   40   28    0     110.301      1.141      0.000      0.000      0.094
 N2   C5 #13     H4    39    1    5    0     109.502      3.203     -0.004     -0.018      0.607
 H4   C5 #13     N2     5    1   39    0     109.502      3.203      0.000      0.000      0.092
 N2   C5 #13     H5    39    1    5    0     108.443      2.144     -0.004     -0.012      0.607
 H5   C5 #13     N2     5    1   39    0     108.443      2.144     -0.001      0.000      0.092
 N2   C5 #13     H6    39    1    5    0     108.923      2.624     -0.004     -0.015      0.607
 H6   C5 #13     N2     5    1   39    0     108.923      2.624      0.000      0.000      0.092
 H4   C5 #13     H5     5    1    5    0     109.655      0.819      0.000      0.000      0.115
 H5   C5 #13     H4     5    1    5    0     109.655      0.819     -0.001      0.000      0.115
 H4   C5 #13     H6     5    1    5    0     109.258      0.422      0.000      0.000      0.115
 H6   C5 #13     H4     5    1    5    0     109.258      0.422      0.000      0.000      0.115
 H5   C5 #13     H6     5    1    5    0     111.036      2.200     -0.001      0.000      0.115
 H6   C5 #13     H5     5    1    5    0     111.036      2.200      0.000      0.000      0.115
 N4   C6 #14     H7    43    1    5    0     110.800      1.717     -0.009     -0.012      0.300
 H7   C6 #14     N4     5    1   43    0     110.800      1.717      0.001      0.001      0.100
 N4   C6 #14     H8    43    1    5    0     111.111      2.028     -0.009     -0.014      0.300
 H8   C6 #14     N4     5    1   43    0     111.111      2.028      0.001      0.001      0.100
 N4   C6 #14     H9    43    1    5    0     110.190      1.107     -0.009     -0.008      0.300
 H9   C6 #14     N4     5    1   43    0     110.190      1.107      0.002      0.001      0.100
 H7   C6 #14     H8     5    1    5    0     108.950      0.114      0.001      0.000      0.115
 H8   C6 #14     H7     5    1    5    0     108.950      0.114      0.001      0.000      0.115
 H7   C6 #14     H9     5    1    5    0     108.814     -0.022      0.001      0.000      0.115
 H9   C6 #14     H7     5    1    5    0     108.814     -0.022      0.002      0.000      0.115
 H8   C6 #14     H9     5    1    5    0     106.864     -1.972      0.001     -0.001      0.115
 H9   C6 #14     H8     5    1    5    0     106.864     -1.972      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2128


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C4   N5 #12         9  3 63 40         1.316       0.005      0.130
 N1   C1   N5   C4 #9          9  3 40 63        -1.246       0.004      0.130
 C4   C1   N5   N1 #2         63  3 40  9         1.332       0.005      0.130
 C2   N2   C4   C5 #13        63 39 63  1         2.326       0.001      0.012
 C2   N2   C5   C4 #9         63 39  1 63        -2.704       0.002      0.012
 C4   N2   C5   C2 #5         63 39  1 63         2.798       0.002      0.012
 N2   C2   N3   H1 #15        39 63 66  5        -0.497       0.000      0.068
 N2   C2   H1   N3 #6         39 63  5 66         0.552       0.000      0.068
 N3   C2   H1   N2 #4         66 63  5 39        -0.567       0.000      0.068
 S1   N4   C3   C6 #14        18 43 64  1        27.438       0.000      0.000
 S1   N4   C6   C3 #8         18 43  1 64       -28.061       0.000      0.000
 C3   N4   C6   S1 #1         64 43  1 18        29.177       0.000      0.000
 N3   C3   N4   C4 #9         66 64 43 63        -0.764       0.001      0.040
 N3   C3   C4   N4 #7         66 64 63 43         0.671       0.000      0.040
 N4   C3   C4   N3 #6         43 64 63 66        -0.742       0.000      0.040
 C1   C4   N2   C3 #8          3 63 39 64         1.077       0.001      0.050
 C1   C4   C3   N2 #4          3 63 64 39        -0.979       0.001      0.050
 N2   C4   C3   C1 #3         39 63 64  3         0.834       0.001      0.050
 C1   N5   H2   H3 #17         3 40 28 28        50.298      -0.388     -0.007
 C1   N5   H3   H2 #16         3 40 28 28       -48.337      -0.359     -0.007
 H2   N5   H3   C1 #3         28 40 28  3        48.369      -0.359     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0802


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      C1 #3      C4       18   9   3  63     0      -1.930     0.018   0.000  16.000   0.000
 S1   N1 #2      C1 #3      N5       18   9   3  40     0     179.532     0.001   0.000  16.000   0.000
 S1   N4 #7      C3 #8      N3       18  43  64  66     0    -161.756     0.353   0.000   3.600   0.000
 S1   N4 #7      C3 #8      C4       18  43  64  63     0      19.154     0.388   0.000   3.600   0.000
 S1   N4 #7      C6 #14     H7       18  43   1   5     0      82.233    -0.699   0.357  -0.918   0.000
 S1   N4 #7      C6 #14     H8       18  43   1   5     0     -39.036    -0.047   0.357  -0.918   0.000
 S1   N4 #7      C6 #14     H9       18  43   1   5     0    -157.285    -0.123   0.357  -0.918   0.000
 N1   S1 #1      N4 #7      C3        9  18  43  64     0     -27.775     0.195   0.000   0.000   0.350
 N1   S1 #1      N4 #7      C6        9  18  43   1     0    -176.674     0.003   0.000   0.000   0.350
 N1   C1 #3      C4 #9      N2        9   3  63  39     1     167.319     0.120   0.000   2.500   0.000
 N1   C1 #3      C4 #9      C3        9   3  63  64     1     -11.377     0.097   0.000   2.500   0.000
 N1   C1 #3      N5 #12     H2        9   3  40  28     0     132.921     2.210   1.496   4.369  -0.417
 N1   C1 #3      N5 #12     H3        9   3  40  28     0       8.000     1.174   1.496   4.369  -0.417
 C1   N1 #2      S1 #1      N4        3   9  18  43     0      20.021     0.000   0.000   0.000   0.000
 C1   N1 #2      S1 #1      O1        3   9  18  32     0     -95.537     0.000   0.000   0.000   0.000
 C1   N1 #2      S1 #1      O2        3   9  18  32     0     135.098     0.000   0.000   0.000   0.000
 C1   C4 #9      N2 #4      C2        3  63  39  63     0     178.810     0.002   0.000   4.000   0.000
 C1   C4 #9      N2 #4      C5        3  63  39   1     0      -4.124     0.021   0.000   4.000   0.000
 C1   C4 #9      C3 #8      N3        3  63  64  66     0    -178.232     0.007   0.000   7.000   0.000
 C1   C4 #9      C3 #8      N4        3  63  64  43     0       0.969     0.002   0.000   7.000   0.000
 N2   C2 #5      N3 #6      C3       39  63  66  64     0       0.570     0.001   0.000   7.000   0.000
 N2   C4 #9      C1 #3      N5       39  63   3  40     1     -14.244     0.151   0.000   2.500   0.000
 N2   C4 #9      C3 #8      N3       39  63  64  66     0       2.778     0.016   0.000   7.000   0.000
 N2   C4 #9      C3 #8      N4       39  63  64  43     0    -178.021     0.008   0.000   7.000   0.000
 C2   N2 #4      C4 #9      C3       63  39  63  64     0      -2.301     0.006   0.000   4.000   0.000
 C2   N2 #4      C5 #13     H4       63  39   1   5     0       8.963    -0.107   0.000   0.000  -0.113
 C2   N2 #4      C5 #13     H5       63  39   1   5     0    -110.658    -0.106   0.000   0.000  -0.113
 C2   N2 #4      C5 #13     H6       63  39   1   5     0     128.389    -0.108   0.000   0.000  -0.113
 C2   N3 #6      C3 #8      N4       63  66  64  43     0     178.703     0.004   0.000   7.000   0.000
 C2   N3 #6      C3 #8      C4       63  66  64  63     0      -2.120     0.010   0.000   7.000   0.000
 N3   C2 #5      N2 #4      C4       66  63  39  63     0       1.138     0.002   0.000   4.000   0.000
 N3   C2 #5      N2 #4      C5       66  63  39   1     0    -176.026     0.019   0.000   4.000   0.000
 N3   C3 #8      N4 #7      C6       66  64  43   1     0     -14.122     0.214   0.000   3.600   0.000
 C3   N3 #6      C2 #5      H1       64  66  63   5     0    -178.820     0.003   0.000   7.000   0.000
 C3   N4 #7      S1 #1      O1       64  43  18  32     0      88.465     0.161   0.000   0.000   0.350
 C3   N4 #7      S1 #1      O2       64  43  18  32     0    -143.665     0.232   0.000   0.000   0.350
 C3   N4 #7      C6 #14     H7       64  43   1   5     0     -64.640     0.002   0.000   0.000   0.150
 C3   N4 #7      C6 #14     H8       64  43   1   5     0     174.091     0.004   0.000   0.000   0.150
 C3   N4 #7      C6 #14     H9       64  43   1   5     0      55.842     0.002   0.000   0.000   0.150
 C3   C4 #9      C1 #3      N5       64  63   3  40     1     167.060     0.125   0.000   2.500   0.000
 C3   C4 #9      N2 #4      C5       64  63  39   1     0     174.765     0.033   0.000   4.000   0.000
 C4   C1 #3      N5 #12     H2       63   3  40  28     2     -45.599     1.838   0.000   3.600   0.000
 C4   C1 #3      N5 #12     H3       63   3  40  28     2    -170.521     0.098   0.000   3.600   0.000
 C4   N2 #4      C2 #5      H1       63  39  63   5     0    -179.455     0.000   0.000   4.000   0.000
 C4   N2 #4      C5 #13     H4       63  39   1   5     0    -167.626    -0.011   0.000   0.000  -0.113
 C4   N2 #4      C5 #13     H5       63  39   1   5     0      72.753    -0.012   0.000   0.000  -0.113
 C4   N2 #4      C5 #13     H6       63  39   1   5     0     -48.200    -0.010   0.000   0.000  -0.113
 C4   C3 #8      N4 #7      C6       63  64  43   1     0     166.789     0.188   0.000   3.600   0.000
 O1   S1 #1      N4 #7      C6       32  18  43   1     0     -60.435     2.320   1.588   1.499   1.410
 O2   S1 #1      N4 #7      C6       32  18  43   1     0      67.435     2.430   1.588   1.499   1.410
 C5   N2 #4      C2 #5      H1        1  39  63   5     0       3.380     0.014   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.2486


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -216.937    12.518    33.968   -21.450  -233.560     4.104

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      S1 #1       4.218   -0.125    0.068   -0.193    6.022  3.990  0.139 
 N2 #4      N1 #2       3.692   -0.062    0.139   -0.201   -2.021  3.892  0.071 
 C2 #5      S1 #1       4.637   -0.092    0.027   -0.119    4.205  4.100  0.133 
 C2 #5      N1 #2       4.556   -0.045    0.013   -0.058   -1.679  4.015  0.066 
 C2 #5      C1 #3       3.626    0.007    0.303   -0.296    1.447  4.095  0.067 
 N3 #6      S1 #1       3.888   -0.131    0.109   -0.240  -58.136  3.830  0.132 
 N3 #6      N1 #2       4.238   -0.047    0.013   -0.059   27.930  3.709  0.071 
 N3 #6      C1 #3       3.642   -0.060    0.123   -0.183  -22.311  3.823  0.067 
 N4 #7      C1 #3       2.937    1.167    2.097   -0.930  -31.151  3.938  0.070 
 N4 #7      N2 #4       3.502    0.000    0.309   -0.309   -2.132  3.938  0.072 
 N4 #7      C2 #5       3.464    0.090    0.469   -0.378   -1.652  4.055  0.068 
 C3 #8      N1 #2       2.900    1.646    2.733   -1.087  -20.045  4.015  0.066 
 C4 #9      S1 #1       2.889    4.395    6.955   -2.560  -32.602  4.100  0.133 
 O1 #10     C1 #3       3.304    0.059    0.412   -0.353  -28.240  3.823  0.068 
 O1 #10     C3 #8       3.254    0.225    0.682   -0.457  -18.235  3.955  0.064 
 O1 #10     C4 #9       3.554   -0.014    0.244   -0.258   14.170  3.955  0.064 
 O2 #11     C1 #3       3.575   -0.053    0.159   -0.211  -26.123  3.823  0.068 
 O2 #11     C3 #8       3.670   -0.045    0.165   -0.210  -16.197  3.955  0.064 
 O2 #11     C4 #9       4.058   -0.062    0.046   -0.109   12.432  3.955  0.064 
 N5 #12     S1 #1       3.792   -0.130    0.228   -0.358  -89.583  3.945  0.138 
 N5 #12     N2 #4       3.097    0.567    1.251   -0.684   -3.202  3.938  0.072 
 N5 #12     C2 #5       4.390   -0.056    0.024   -0.081   -2.321  4.055  0.068 
 N5 #12     N4 #7       4.294   -0.055    0.020   -0.075   41.497  3.890  0.072 
 N5 #12     C3 #8       3.729   -0.040    0.194   -0.235  -20.851  4.055  0.068 
 C5 #13     N1 #2       4.468   -0.043    0.010   -0.054  -11.986  3.867  0.069 
 C5 #13     C1 #3       3.200    0.338    0.879   -0.541   11.457  3.961  0.068 
 C5 #13     N3 #6       3.597   -0.059    0.132   -0.191   -9.866  3.795  0.067 
 C5 #13     C3 #8       3.580    0.021    0.331   -0.309    6.527  4.075  0.067 
 C5 #13     N5 #12      3.124    0.432    1.036   -0.603  -22.730  3.914  0.070 
 C6 #14     N1 #2       4.056   -0.064    0.037   -0.101  -13.765  3.867  0.069 
 C6 #14     C1 #3       4.382   -0.052    0.018   -0.070   15.590  3.961  0.068 
 C6 #14     C2 #5       4.195   -0.064    0.046   -0.110    1.016  4.075  0.067 
 C6 #14     N3 #6       2.934    0.687    1.401   -0.714  -16.780  3.795  0.067 
 C6 #14     C4 #9       3.742   -0.038    0.193   -0.232   -5.527  4.075  0.067 
 C6 #14     O1 #10      3.083    0.311    0.843   -0.532  -18.380  3.795  0.069 
 C6 #14     O2 #11      3.140    0.214    0.687   -0.473  -18.051  3.795  0.069 
 H1 #15     C3 #8       3.177    0.057    0.213   -0.155    4.309  3.793  0.025 
 H1 #15     C4 #9       3.246    0.031    0.166   -0.135   -2.682  3.793  0.025 
 H1 #15     C5 #13      2.797    0.265    0.552   -0.288    3.353  3.599  0.028 
 H2 #16     N2 #4       3.035   -0.020    0.097   -0.117    2.050  3.299  0.034 
 H2 #16     C4 #9       2.708    0.204    0.480   -0.276   -8.547  3.403  0.031 
 H2 #16     C5 #13      2.868    0.014    0.171   -0.157   11.634  3.276  0.033 
 H3 #17     N1 #2       2.305   -0.004    0.066   -0.070  -26.990  2.561  0.018 
 H3 #17     C4 #9       3.302   -0.030    0.046   -0.076   -7.032  3.403  0.031 
 H4 #18     C2 #5       2.596    1.101    1.668   -0.567    0.000  3.793  0.025 
 H4 #18     C4 #9       3.379   -0.001    0.104   -0.104    0.000  3.793  0.025 
 H4 #18     H1 #15      2.457    0.067    0.215   -0.148    0.000  2.970  0.022 
 H5 #19     C1 #3       3.337   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H5 #19     C2 #5       3.124    0.084    0.258   -0.173    0.000  3.793  0.025 
 H5 #19     C3 #8       4.044   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H5 #19     C4 #9       2.910    0.281    0.555   -0.274    0.000  3.793  0.025 
 H5 #19     N5 #12      2.959    0.085    0.284   -0.199    0.000  3.563  0.030 
 H5 #19     H2 #16      2.367    0.035    0.159   -0.124    0.000  2.792  0.021 
 H6 #20     C1 #3       3.088    0.043    0.201   -0.158    0.000  3.633  0.027 
 H6 #20     C2 #5       3.228    0.037    0.177   -0.140    0.000  3.793  0.025 
 H6 #20     C3 #8       3.946   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H6 #20     C4 #9       2.771    0.534    0.908   -0.375    0.000  3.793  0.025 
 H6 #20     N5 #12      2.843    0.184    0.441   -0.257    0.000  3.563  0.030 
 H6 #20     H2 #16      2.854   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H7 #21     S1 #1       3.123    0.064    0.359   -0.295    0.000  3.643  0.054 
 H7 #21     N3 #6       3.077   -0.017    0.104   -0.121    0.000  3.368  0.034 
 H7 #21     C3 #8       2.819    0.431    0.766   -0.335    0.000  3.793  0.025 
 H7 #21     C4 #9       4.042   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H7 #21     O1 #10      3.008   -0.003    0.141   -0.144    0.000  3.368  0.034 
 H8 #22     S1 #1       2.793    0.626    1.232   -0.607    0.000  3.643  0.054 
 H8 #22     C3 #8       3.381   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H8 #22     O1 #10      3.195   -0.030    0.067   -0.097    0.000  3.368  0.034 
 H8 #22     O2 #11      2.753    0.138    0.393   -0.255    0.000  3.368  0.034 
 H9 #23     S1 #1       3.604   -0.054    0.062   -0.116    0.000  3.643  0.054 
 H9 #23     N3 #6       2.792    0.100    0.327   -0.227    0.000  3.368  0.034 
 H9 #23     C3 #8       2.752    0.580    0.971   -0.392    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEHCOA

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        65    C1 #3        64    C2 #4        64
 N3 #5        45    O1 #6        32    O2 #7        32    C3 #8        63
 SI1 #9       19    C4 #10        1    C5 #11        1    C6 #12        1
 H1 #13       23    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5A    C1 #3       C5B    C2 #4       C5B 
 N3 #5       NO2    O1 #6       O2N    O2 #7       O2N    C3 #8       C5A 
 SI1 #9      SI     C4 #10      CR     C5 #11      CR     C6 #12      CR  
 H1 #13      HPYL   H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.300    N2 #2     -0.707    C1 #3      0.139    C2 #4      0.079
 N3 #5      0.961    O1 #6     -0.520    O2 #7     -0.520    C3 #8     -0.426
 SI1 #9     0.516    C4 #10    -0.081    C5 #11    -0.081    C6 #12    -0.081
 H1 #13     0.270    H2 #14     0.150    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 N3 #5      0.000    O1 #6      0.000    O2 #7      0.000    C3 #8      0.000
 SI1 #9     0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.73428
 
 Bond Stretching          3.08481
 Angle Bending            6.17293
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.89806
 Bond Torsion
     Rotatable Bonds      0.05965
     Ring Bonds           0.00000
     Total Torsion        0.05965
 Nonbonded
     vdW Repulsion       19.66045
     vdW Attraction     -15.10318
     Net vdW              4.55728
 Electrostatic           15.75767
 
     RMS gradient =  6.38E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         39   65     0      1.339    1.339    0.000     0.000     5.513
 N1 #1      C3 #8         39   63     0      1.384    1.364    0.020     0.182     6.301
 N1 #1      H1 #13        39   23     0      1.016    1.012    0.004     0.009     7.112
 N2 #2      C1 #3         65   64     0      1.332    1.335   -0.003     0.007     8.258
 C1 #3      C2 #4         64   64     0      1.409    1.418   -0.009     0.028     4.313
 C1 #3      H2 #14        64    5     0      1.084    1.080    0.004     0.005     5.506
 C2 #4      N3 #5         64   45     0      1.439    1.413    0.026     0.241     5.076
 C2 #4      C3 #8         64   63     0      1.402    1.377    0.025     0.315     7.118
 N3 #5      O1 #6         45   32     0      1.236    1.233    0.003     0.005     9.420
 N3 #5      O2 #7         45   32     0      1.238    1.233    0.005     0.016     9.420
 C3 #8      SI1 #9        63   19     0      1.896    1.795    0.101     1.929     3.219
 SI1 #9     C4 #10        19    1     0      1.849    1.830    0.019     0.068     2.866
 SI1 #9     C5 #11        19    1     0      1.863    1.830    0.033     0.205     2.866
 SI1 #9     C6 #12        19    1     0      1.849    1.830    0.019     0.068     2.866
 C4 #10     H3 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #10     H4 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #10     H5 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #11     H6 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #11     H7 #19         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #11     H8 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #12     H9 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H10 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H11 #23        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.0848


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    65   39   63    0     114.857    112.087      2.770      0.212      1.284
 N2   N1 #1      H1    65   39   23    0     117.435    118.352     -0.917      0.014      0.752
 C3   N1 #1      H1    63   39   23    0     127.709    127.770     -0.061      0.000      0.551
 N1   N2 #2      C1    39   65   64    0     103.820    101.550      2.270      0.193      1.738
 N2   C1 #3      C2    65   64   64    0     112.321    113.570     -1.249      0.032      0.916
 N2   C1 #3      H2    65   64    5    0     119.086    118.412      0.674      0.007      0.664
 C2   C1 #3      H2    64   64    5    0     128.594    127.405      1.189      0.017      0.546
 C1   C2 #4      N3    64   64   45    0     124.560    123.014      1.546      0.048      0.921
 C1   C2 #4      C3    64   64   63    0     105.643    108.239     -2.596      0.130      0.866
 N3   C2 #4      C3    45   64   63    0     129.797    120.063      9.734      1.899      0.981
 C2   N3 #5      O1    64   45   32    0     118.031    116.908      1.123      0.036      1.330
 C2   N3 #5      O2    64   45   32    0     116.570    116.908     -0.338      0.003      1.330
 O1   N3 #5      O2    32   45   32    0     125.399    128.036     -2.637      0.228      1.467
 N1   C3 #8      C2    39   63   64    0     103.360    107.255     -3.895      0.278      0.813
 N1   C3 #8      SI1   39   63   19    0     121.425    132.369    -10.944      1.829      0.647
 C2   C3 #8      SI1   64   63   19    0     135.215    141.986     -6.771      0.544      0.517
 C3   SI1 #9     C4    63   19    1    0     106.781    106.924     -0.143      0.000      0.699
 C3   SI1 #9     C5    63   19    1    0     105.933    106.924     -0.991      0.015      0.699
 C3   SI1 #9     C6    63   19    1    0     106.781    106.924     -0.143      0.000      0.699
 C4   SI1 #9     C5     1   19    1    0     111.078    113.339     -2.261      0.070      0.616
 C4   SI1 #9     C6     1   19    1    0     114.621    113.339      1.282      0.022      0.616
 C5   SI1 #9     C6     1   19    1    0     111.078    113.339     -2.261      0.070      0.616
 SI1  C4 #10     H3    19    1    5    0     112.261    113.195     -0.934      0.009      0.450
 SI1  C4 #10     H4    19    1    5    0     111.243    113.195     -1.952      0.038      0.450
 SI1  C4 #10     H5    19    1    5    0     110.705    113.195     -2.490      0.062      0.450
 H3   C4 #10     H4     5    1    5    0     107.683    108.836     -1.153      0.015      0.516
 H3   C4 #10     H5     5    1    5    0     107.270    108.836     -1.566      0.028      0.516
 H4   C4 #10     H5     5    1    5    0     107.456    108.836     -1.380      0.022      0.516
 SI1  C5 #11     H6    19    1    5    0     110.518    113.195     -2.677      0.072      0.450
 SI1  C5 #11     H7    19    1    5    0     111.326    113.195     -1.869      0.035      0.450
 SI1  C5 #11     H8    19    1    5    0     111.325    113.195     -1.870      0.035      0.450
 H6   C5 #11     H7     5    1    5    0     107.669    108.836     -1.167      0.016      0.516
 H6   C5 #11     H8     5    1    5    0     107.670    108.836     -1.166      0.016      0.516
 H7   C5 #11     H8     5    1    5    0     108.176    108.836     -0.660      0.005      0.516
 SI1  C6 #12     H9    19    1    5    0     110.705    113.195     -2.490      0.062      0.450
 SI1  C6 #12     H10   19    1    5    0     111.246    113.195     -1.949      0.038      0.450
 SI1  C6 #12     H11   19    1    5    0     112.262    113.195     -0.933      0.009      0.450
 H9   C6 #12     H10    5    1    5    0     107.456    108.836     -1.380      0.022      0.516
 H9   C6 #12     H11    5    1    5    0     107.268    108.836     -1.568      0.028      0.516
 H10  C6 #12     H11    5    1    5    0     107.682    108.836     -1.154      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.1729


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    65   39   63    0     114.857      2.770      0.000      0.001      0.506
 C3   N1 #1      N2    63   39   65    0     114.857      2.770      0.020      0.105      0.741
 N2   N1 #1      H1    65   39   23    0     117.435     -0.917      0.000      0.000      0.281
 H1   N1 #1      N2    23   39   65    0     117.435     -0.917      0.004      0.001     -0.122
 C3   N1 #1      H1    63   39   23    0     127.709     -0.061      0.020     -0.001      0.422
 H1   N1 #1      C3    23   39   63    0     127.709     -0.061      0.004      0.000     -0.131
 N1   N2 #2      C1    39   65   64    0     103.820      2.270      0.000      0.001      0.528
 C1   N2 #2      N1    64   65   39    0     103.820      2.270     -0.003     -0.012      0.644
 N2   C1 #3      C2    65   64   64    0     112.321     -1.249     -0.003      0.004      0.403
 C2   C1 #3      N2    64   64   65    0     112.321     -1.249     -0.009      0.002      0.079
 N2   C1 #3      H2    65   64    5    0     119.086      0.674     -0.003     -0.002      0.436
 H2   C1 #3      N2     5   64   65    0     119.086      0.674      0.004      0.000      0.051
 C2   C1 #3      H2    64   64    5    0     128.594      1.189     -0.009     -0.010      0.369
 H2   C1 #3      C2     5   64   64    0     128.594      1.189      0.004      0.001      0.085
 C1   C2 #4      N3    64   64   45    0     124.560      1.546     -0.009     -0.011      0.300
 N3   C2 #4      C1    45   64   64    0     124.560      1.546      0.026      0.031      0.300
 C1   C2 #4      C3    64   64   63    0     105.643     -2.596     -0.009      0.002      0.030
 C3   C2 #4      C1    63   64   64    0     105.643     -2.596      0.025     -0.034      0.206
 N3   C2 #4      C3    45   64   63    0     129.797      9.734      0.026      0.194      0.300
 C3   C2 #4      N3    63   64   45    0     129.797      9.734      0.025      0.187      0.300
 C2   N3 #5      O1    64   45   32    0     118.031      1.123      0.026      0.022      0.300
 O1   N3 #5      C2    32   45   64    0     118.031      1.123      0.003      0.002      0.300
 C2   N3 #5      O2    64   45   32    0     116.570     -0.338      0.026     -0.007      0.300
 O2   N3 #5      C2    32   45   64    0     116.570     -0.338      0.005     -0.001      0.300
 O1   N3 #5      O2    32   45   32    0     125.399     -2.637      0.003     -0.005      0.300
 O2   N3 #5      O1    32   45   32    0     125.399     -2.637      0.005     -0.010      0.300
 N1   C3 #8      C2    39   63   64    0     103.360     -3.895      0.020     -0.084      0.422
 C2   C3 #8      N1    64   63   39    0     103.360     -3.895      0.025     -0.102      0.409
 N1   C3 #8      SI1   39   63   19    0     121.425    -10.944      0.020     -0.169      0.300
 SI1  C3 #8      N1    19   63   39    0     121.425    -10.944      0.101     -1.383      0.500
 C2   C3 #8      SI1   64   63   19    0     135.215     -6.771      0.025     -0.130      0.300
 SI1  C3 #8      C2    19   63   64    0     135.215     -6.771      0.101     -0.856      0.500
 C3   SI1 #9     C4    63   19    1    0     106.781     -0.143      0.101     -0.011      0.300
 C4   SI1 #9     C3     1   19   63    0     106.781     -0.143      0.019     -0.002      0.300
 C3   SI1 #9     C5    63   19    1    0     105.933     -0.991      0.101     -0.075      0.300
 C5   SI1 #9     C3     1   19   63    0     105.933     -0.991      0.033     -0.024      0.300
 C3   SI1 #9     C6    63   19    1    0     106.781     -0.143      0.101     -0.011      0.300
 C6   SI1 #9     C3     1   19   63    0     106.781     -0.143      0.019     -0.002      0.300
 C4   SI1 #9     C5     1   19    1    0     111.078     -2.261      0.019     -0.032      0.300
 C5   SI1 #9     C4     1   19    1    0     111.078     -2.261      0.033     -0.055      0.300
 C4   SI1 #9     C6     1   19    1    0     114.621      1.282      0.019      0.018      0.300
 C6   SI1 #9     C4     1   19    1    0     114.621      1.282      0.019      0.018      0.300
 C5   SI1 #9     C6     1   19    1    0     111.078     -2.261      0.033     -0.055      0.300
 C6   SI1 #9     C5     1   19    1    0     111.078     -2.261      0.019     -0.032      0.300
 SI1  C4 #10     H3    19    1    5    0     112.261     -0.934      0.019     -0.015      0.350
 H3   C4 #10     SI1    5    1   19    0     112.261     -0.934      0.000      0.000      0.050
 SI1  C4 #10     H4    19    1    5    0     111.243     -1.952      0.019     -0.032      0.350
 H4   C4 #10     SI1    5    1   19    0     111.243     -1.952      0.002      0.000      0.050
 SI1  C4 #10     H5    19    1    5    0     110.705     -2.490      0.019     -0.041      0.350
 H5   C4 #10     SI1    5    1   19    0     110.705     -2.490      0.002     -0.001      0.050
 H3   C4 #10     H4     5    1    5    0     107.683     -1.153      0.000      0.000      0.115
 H4   C4 #10     H3     5    1    5    0     107.683     -1.153      0.002     -0.001      0.115
 H3   C4 #10     H5     5    1    5    0     107.270     -1.566      0.000      0.000      0.115
 H5   C4 #10     H3     5    1    5    0     107.270     -1.566      0.002     -0.001      0.115
 H4   C4 #10     H5     5    1    5    0     107.456     -1.380      0.002     -0.001      0.115
 H5   C4 #10     H4     5    1    5    0     107.456     -1.380      0.002     -0.001      0.115
 SI1  C5 #11     H6    19    1    5    0     110.518     -2.677      0.033     -0.077      0.350
 H6   C5 #11     SI1    5    1   19    0     110.518     -2.677      0.001      0.000      0.050
 SI1  C5 #11     H7    19    1    5    0     111.326     -1.869      0.033     -0.054      0.350
 H7   C5 #11     SI1    5    1   19    0     111.326     -1.869      0.001      0.000      0.050
 SI1  C5 #11     H8    19    1    5    0     111.325     -1.870      0.033     -0.054      0.350
 H8   C5 #11     SI1    5    1   19    0     111.325     -1.870      0.001      0.000      0.050
 H6   C5 #11     H7     5    1    5    0     107.669     -1.167      0.001      0.000      0.115
 H7   C5 #11     H6     5    1    5    0     107.669     -1.167      0.001      0.000      0.115
 H6   C5 #11     H8     5    1    5    0     107.670     -1.166      0.001      0.000      0.115
 H8   C5 #11     H6     5    1    5    0     107.670     -1.166      0.001      0.000      0.115
 H7   C5 #11     H8     5    1    5    0     108.176     -0.660      0.001      0.000      0.115
 H8   C5 #11     H7     5    1    5    0     108.176     -0.660      0.001      0.000      0.115
 SI1  C6 #12     H9    19    1    5    0     110.705     -2.490      0.019     -0.041      0.350
 H9   C6 #12     SI1    5    1   19    0     110.705     -2.490      0.002     -0.001      0.050
 SI1  C6 #12     H10   19    1    5    0     111.246     -1.949      0.019     -0.032      0.350
 H10  C6 #12     SI1    5    1   19    0     111.246     -1.949      0.002      0.000      0.050
 SI1  C6 #12     H11   19    1    5    0     112.262     -0.933      0.019     -0.015      0.350
 H11  C6 #12     SI1    5    1   19    0     112.262     -0.933      0.000      0.000      0.050
 H9   C6 #12     H10    5    1    5    0     107.456     -1.380      0.002     -0.001      0.115
 H10  C6 #12     H9     5    1    5    0     107.456     -1.380      0.002     -0.001      0.115
 H9   C6 #12     H11    5    1    5    0     107.268     -1.568      0.002     -0.001      0.115
 H11  C6 #12     H9     5    1    5    0     107.268     -1.568      0.000      0.000      0.115
 H10  C6 #12     H11    5    1    5    0     107.682     -1.154      0.002     -0.001      0.115
 H11  C6 #12     H10    5    1    5    0     107.682     -1.154      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.8981


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C3   H1 #13        65 39 63 23         0.000       0.000      0.021
 N2   N1   H1   C3 #8         65 39 23 63         0.000       0.000      0.021
 C3   N1   H1   N2 #2         63 39 23 65         0.000       0.000      0.021
 N2   C1   C2   H2 #14        65 64 64  5         0.000       0.000      0.052
 N2   C1   H2   C2 #4         65 64  5 64         0.000       0.000      0.052
 C2   C1   H2   N2 #2         64 64  5 65         0.000       0.000      0.052
 C1   C2   N3   C3 #8         64 64 45 63         0.000       0.000      0.040
 C1   C2   C3   N3 #5         64 64 63 45         0.000       0.000      0.040
 N3   C2   C3   C1 #3         45 64 63 64         0.000       0.000      0.040
 C2   N3   O1   O2 #7         64 45 32 32         0.000       0.000      0.150
 C2   N3   O2   O1 #6         64 45 32 32         0.000       0.000      0.150
 O1   N3   O2   C2 #4         32 45 32 64         0.000       0.000      0.150
 N1   C3   C2   SI1 #9        39 63 64 19         0.000       0.000      0.050
 N1   C3   SI1  C2 #4         39 63 19 64         0.000       0.000      0.050
 C2   C3   SI1  N1 #1         64 63 19 39         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C2       39  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 N1   N2 #2      C1 #3      H2       39  65  64   5     0     180.000     0.000   0.000   7.000   0.000
 N1   C3 #8      C2 #4      C1       39  63  64  64     0       0.001     0.000   0.000   7.000   0.000
 N1   C3 #8      C2 #4      N3       39  63  64  45     0     180.000     0.000   0.000   7.000   0.000
 N1   C3 #8      SI1 #9     C4       39  63  19   1     0     118.472     0.000   0.000   0.000   0.000
 N1   C3 #8      SI1 #9     C5       39  63  19   1     0       0.000     0.000   0.000   0.000   0.000
 N1   C3 #8      SI1 #9     C6       39  63  19   1     0    -118.473     0.000   0.000   0.000   0.000
 N2   N1 #1      C3 #8      C2       65  39  63  64     0      -0.001     0.000   0.000   4.000   0.000
 N2   N1 #1      C3 #8      SI1      65  39  63  19     0     180.000     0.000   0.000   4.000   0.000
 N2   C1 #3      C2 #4      N3       65  64  64  45     0    -180.000     0.000   0.000   7.000   0.000
 N2   C1 #3      C2 #4      C3       65  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C1   N2 #2      N1 #1      C3       64  65  39  63     0       0.000     0.000   0.000   4.000   0.000
 C1   N2 #2      N1 #1      H1       64  65  39  23     0     180.000     0.000   0.000   4.000   0.000
 C1   C2 #4      N3 #5      O1       64  64  45  32     0     180.000     0.000   0.000   1.800   0.000
 C1   C2 #4      N3 #5      O2       64  64  45  32     0      -0.001     0.000   0.000   1.800   0.000
 C1   C2 #4      C3 #8      SI1      64  64  63  19     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #8      N1 #1      H1       64  63  39  23     0    -180.000     0.000   0.000   4.000   0.000
 C2   C3 #8      SI1 #9     C4       64  63  19   1     0     -61.527     0.000   0.000   0.000   0.000
 C2   C3 #8      SI1 #9     C5       64  63  19   1     0    -179.999     0.000   0.000   0.000   0.000
 C2   C3 #8      SI1 #9     C6       64  63  19   1     0      61.528     0.000   0.000   0.000   0.000
 N3   C2 #4      C1 #3      H2       45  64  64   5     0       0.001     0.000   0.000   7.000   0.000
 N3   C2 #4      C3 #8      SI1      45  64  63  19     0      -0.001     0.000   0.000   7.000   0.000
 O1   N3 #5      C2 #4      C3       32  45  64  63     0       0.001     0.000   0.000   1.800   0.000
 O2   N3 #5      C2 #4      C3       32  45  64  63     0    -180.000     0.000   0.000   1.800   0.000
 C3   C2 #4      C1 #3      H2       63  64  64   5     0     180.000     0.000   0.000   7.000   0.000
 C3   SI1 #9     C4 #10     H3       63  19   1   5     0      65.463     0.003   0.000   0.000   0.150
 C3   SI1 #9     C4 #10     H4       63  19   1   5     0     -55.285     0.002   0.000   0.000   0.150
 C3   SI1 #9     C4 #10     H5       63  19   1   5     0    -174.692     0.003   0.000   0.000   0.150
 C3   SI1 #9     C5 #11     H6       63  19   1   5     0     180.000     0.000   0.000   0.000   0.150
 C3   SI1 #9     C5 #11     H7       63  19   1   5     0      60.395     0.000   0.000   0.000   0.150
 C3   SI1 #9     C5 #11     H8       63  19   1   5     0     -60.395     0.000   0.000   0.000   0.150
 C3   SI1 #9     C6 #12     H9       63  19   1   5     0     174.693     0.003   0.000   0.000   0.150
 C3   SI1 #9     C6 #12     H10      63  19   1   5     0      55.286     0.002   0.000   0.000   0.150
 C3   SI1 #9     C6 #12     H11      63  19   1   5     0     -65.464     0.003   0.000   0.000   0.150
 SI1  C3 #8      N1 #1      H1       19  63  39  23     0       0.001     0.000   0.000   4.000   0.000
 C4   SI1 #9     C5 #11     H6        1  19   1   5     0      64.417     0.002   0.000   0.000   0.150
 C4   SI1 #9     C5 #11     H7        1  19   1   5     0     -55.188     0.002   0.000   0.000   0.150
 C4   SI1 #9     C5 #11     H8        1  19   1   5     0    -175.978     0.002   0.000   0.000   0.150
 C4   SI1 #9     C6 #12     H9        1  19   1   5     0     -67.278     0.005   0.000   0.000   0.150
 C4   SI1 #9     C6 #12     H10       1  19   1   5     0     173.315     0.005   0.000   0.000   0.150
 C4   SI1 #9     C6 #12     H11       1  19   1   5     0      52.565     0.006   0.000   0.000   0.150
 C5   SI1 #9     C4 #10     H3        1  19   1   5     0    -179.480     0.000   0.000   0.000   0.150
 C5   SI1 #9     C4 #10     H4        1  19   1   5     0      59.772     0.000   0.000   0.000   0.150
 C5   SI1 #9     C4 #10     H5        1  19   1   5     0     -59.635     0.000   0.000   0.000   0.150
 C5   SI1 #9     C6 #12     H9        1  19   1   5     0      59.637     0.000   0.000   0.000   0.150
 C5   SI1 #9     C6 #12     H10       1  19   1   5     0     -59.771     0.000   0.000   0.000   0.150
 C5   SI1 #9     C6 #12     H11       1  19   1   5     0     179.480     0.000   0.000   0.000   0.150
 C6   SI1 #9     C4 #10     H3        1  19   1   5     0     -52.566     0.006   0.000   0.000   0.150
 C6   SI1 #9     C4 #10     H4        1  19   1   5     0    -173.314     0.005   0.000   0.000   0.150
 C6   SI1 #9     C4 #10     H5        1  19   1   5     0      67.280     0.005   0.000   0.000   0.150
 C6   SI1 #9     C5 #11     H6        1  19   1   5     0     -64.418     0.002   0.000   0.000   0.150
 C6   SI1 #9     C5 #11     H7        1  19   1   5     0     175.978     0.002   0.000   0.000   0.150
 C6   SI1 #9     C5 #11     H8        1  19   1   5     0      55.187     0.002   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =     0.0597


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    20.375     4.557    19.660   -15.103    15.758     0.060

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #5      N1 #1       3.606   -0.019    0.268   -0.286   19.612  4.006  0.072 
 N3 #5      N2 #2       3.647   -0.043    0.203   -0.246  -45.758  3.962  0.072 
 O1 #6      N1 #1       4.205   -0.055    0.021   -0.076  -12.159  3.823  0.071 
 O1 #6      C1 #3       3.607   -0.031    0.204   -0.235   -4.915  3.955  0.064 
 O2 #7      N1 #1       4.418   -0.044    0.011   -0.055  -11.578  3.823  0.071 
 O2 #7      N2 #2       4.100   -0.059    0.024   -0.083   29.410  3.767  0.072 
 O2 #7      C1 #3       2.793    2.071    3.289   -1.218   -6.324  3.955  0.064 
 C3 #8      O1 #6       2.918    1.239    2.160   -0.921   18.573  3.955  0.064 
 C3 #8      O2 #7       3.623   -0.035    0.193   -0.228   15.005  3.955  0.064 
 SI1 #9     N2 #2       4.080   -0.050    0.343   -0.393  -21.974  4.477  0.107 
 SI1 #9     C1 #3       4.126   -0.038    0.419   -0.457    4.267  4.568  0.118 
 SI1 #9     N3 #5       3.676    0.493    1.359   -0.866   33.110  4.516  0.114 
 SI1 #9     O1 #6       3.331    1.342    2.502   -1.159  -26.329  4.413  0.094 
 SI1 #9     O2 #7       4.901   -0.070    0.024   -0.094  -17.979  4.413  0.094 
 C4 #10     N1 #1       4.056   -0.068    0.052   -0.120   -1.463  3.961  0.070 
 C4 #10     C2 #4       3.764   -0.043    0.180   -0.223   -0.415  4.075  0.067 
 C4 #10     N3 #5       3.975   -0.070    0.072   -0.142   -6.383  3.984  0.070 
 C4 #10     O1 #6       3.369    0.003    0.303   -0.300    4.066  3.795  0.069 
 C5 #11     N1 #1       3.188    0.375    0.948   -0.573   -1.855  3.961  0.070 
 C5 #11     N2 #2       4.524   -0.043    0.011   -0.054    4.131  3.914  0.070 
 C5 #11     C2 #4       4.393   -0.056    0.025   -0.081   -0.356  4.075  0.067 
 C6 #12     N1 #1       4.056   -0.068    0.052   -0.120   -1.463  3.961  0.070 
 C6 #12     C2 #4       3.764   -0.043    0.180   -0.223   -0.415  4.075  0.067 
 C6 #12     N3 #5       3.975   -0.070    0.072   -0.142   -6.383  3.984  0.070 
 C6 #12     O1 #6       3.369    0.003    0.303   -0.300    4.066  3.795  0.069 
 H1 #13     C1 #3       3.056   -0.006    0.120   -0.126    3.005  3.403  0.031 
 H1 #13     C2 #4       3.183   -0.024    0.073   -0.097    1.643  3.403  0.031 
 H1 #13     SI1 #9      3.103    0.135    0.467   -0.333   10.994  3.725  0.051 
 H1 #13     C5 #11      2.788    0.050    0.239   -0.189   -2.544  3.276  0.033 
 H2 #14     N1 #1       3.130    0.028    0.178   -0.150    3.520  3.633  0.028 
 H2 #14     N3 #5       2.921    0.178    0.421   -0.243   12.085  3.667  0.028 
 H2 #14     O2 #7       2.707    0.188    0.473   -0.284   -9.394  3.368  0.034 
 H2 #14     C3 #8       3.300    0.015    0.137   -0.122   -4.746  3.793  0.025 
 H3 #15     C2 #4       3.630   -0.023    0.043   -0.065    0.000  3.793  0.025 
 H3 #15     N3 #5       3.442   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H3 #15     O1 #6       2.649    0.271    0.598   -0.327    0.000  3.368  0.034 
 H3 #15     C3 #8       3.269    0.024    0.153   -0.129    0.000  3.793  0.025 
 H3 #15     C6 #12      3.313   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H4 #16     C2 #4       3.901   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H4 #16     C3 #8       3.166    0.062    0.221   -0.159    0.000  3.793  0.025 
 H4 #16     C5 #11      3.282   -0.013    0.089   -0.102    0.000  3.599  0.028 
 H5 #17     C3 #8       3.973   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H5 #17     C5 #11      3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H5 #17     C6 #12      3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H6 #18     C3 #8       3.970   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H6 #18     C4 #10      3.313   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H6 #18     C6 #12      3.313   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H7 #19     N1 #1       3.106    0.037    0.194   -0.157    0.000  3.633  0.028 
 H7 #19     C3 #8       3.203    0.046    0.194   -0.148    0.000  3.793  0.025 
 H7 #19     C4 #10      3.250   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H7 #19     H1 #13      2.557   -0.011    0.064   -0.075    0.000  2.792  0.021 
 H7 #19     H4 #16      3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H8 #20     N1 #1       3.106    0.037    0.194   -0.157    0.000  3.633  0.028 
 H8 #20     C3 #8       3.203    0.046    0.194   -0.148    0.000  3.793  0.025 
 H8 #20     C6 #12      3.250   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H8 #20     H1 #13      2.557   -0.011    0.064   -0.075    0.000  2.792  0.021 
 H9 #21     C3 #8       3.973   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H9 #21     C4 #10      3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H9 #21     C5 #11      3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H10 #22    C2 #4       3.901   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H10 #22    C3 #8       3.166    0.062    0.221   -0.159    0.000  3.793  0.025 
 H10 #22    C5 #11      3.282   -0.013    0.089   -0.102    0.000  3.599  0.028 
 H10 #22    H8 #20      3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H11 #23    C2 #4       3.630   -0.023    0.043   -0.065    0.000  3.793  0.025 
 H11 #23    N3 #5       3.442   -0.022    0.062   -0.084    0.000  3.667  0.028 
 H11 #23    O1 #6       2.649    0.271    0.598   -0.327    0.000  3.368  0.034 
 H11 #23    C3 #8       3.269    0.024    0.153   -0.129    0.000  3.793  0.025 
 H11 #23    C4 #10      3.313   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H11 #23    H3 #15      3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEHZOX

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
      PI PAIR ON SP2-N           8
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    S1 #2        18    O1 #3         6    O2 #4         6
 O3 #5        32    O4 #6        32    N1 #7         9    N2 #8        40
 C1 #9         3    C2 #10        2    C3 #11        2    C4 #12        1
 C5 #13        1    C6 #14        1    C7 #15        1    C8 #16        1
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     S1 #2       SO2N   O1 #3       OC=C   O2 #4       OR  
 O3 #5       O2S    O4 #6       O2S    N1 #7       N=C    N2 #8       NC=N
 C1 #9       C=N    C2 #10      C=C    C3 #11      C=C    C4 #12      CR  
 C5 #13      CR     C6 #14      CR     C7 #15      CR     C8 #16      CR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    S1 #2      1.505    O1 #3     -0.227    O2 #4     -0.560
 O3 #5     -0.650    O4 #6     -0.650    N1 #7     -0.638    N2 #8     -0.788
 C1 #9      0.650    C2 #10    -0.167    C3 #11    -0.061    C4 #12     0.428
 C5 #13     0.369    C6 #14     0.280    C7 #15     0.280    C8 #16     0.369
 H1 #17     0.150    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    S1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    N1 #7      0.000    N2 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -34.32136
 
 Bond Stretching          2.55075
 Angle Bending           11.60454
 Out-of-Plane Bending    -0.25227
 Stretch-Bend            -0.34998
 Bond Torsion
     Rotatable Bonds     -0.23158
     Ring Bonds           0.24452
     Total Torsion        0.01294
 Nonbonded
     vdW Repulsion       50.70627
     vdW Attraction     -29.00979
     Net vdW             21.69648
 Electrostatic          -69.58383
 
     RMS gradient =  4.08E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #12        12    1     0      1.774    1.773    0.001     0.000     2.974
 S1 #2      O3 #5         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #2      O4 #6         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #2      N1 #7         18    9     0      1.606    1.626   -0.020     0.140     4.465
 S1 #2      C2 #10        18    2     0      1.713    1.728   -0.015     0.062     3.789
 O1 #3      C1 #9          6    3     0      1.369    1.355    0.014     0.075     5.801
 O1 #3      C3 #11         6    2     0      1.411    1.373    0.038     0.523     5.520
 O2 #4      C6 #14         6    1     0      1.440    1.418    0.022     0.175     5.047
 O2 #4      C7 #15         6    1     0      1.438    1.418    0.020     0.146     5.047
 N1 #7      C1 #9          9    3     0      1.287    1.290   -0.003     0.006    10.077
 N2 #8      C1 #9         40    3     0      1.385    1.370    0.015     0.102     6.110
 N2 #8      C5 #13        40    1     0      1.479    1.446    0.033     0.359     4.922
 N2 #8      C8 #16        40    1     0      1.476    1.446    0.030     0.300     4.922
 C2 #10     C3 #11         2    2     0      1.336    1.333    0.003     0.008     9.505
 C2 #10     H1 #17         2    5     0      1.079    1.083   -0.004     0.007     5.170
 C3 #11     C4 #12         2    1     0      1.503    1.482    0.021     0.140     4.539
 C4 #12     H2 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #12     H3 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #13     C6 #14         1    1     0      1.536    1.508    0.028     0.233     4.258
 C5 #13     H4 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #13     H5 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #14     H6 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #14     H7 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #15     C8 #16         1    1     0      1.537    1.508    0.029     0.249     4.258
 C7 #15     H8 #24         1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #15     H9 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #16     H10 #26        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #16     H11 #27        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.5507


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O3   S1 #2      O4    32   18   32    0     120.166    120.924     -0.758      0.020      1.569
 O3   S1 #2      N1    32   18    9    0     108.698    109.945     -1.247      0.054      1.583
 O3   S1 #2      C2    32   18    2    0     107.895    108.979     -1.084      0.037      1.422
 O4   S1 #2      N1    32   18    9    0     108.625    109.945     -1.320      0.061      1.583
 O4   S1 #2      C2    32   18    2    0     108.247    108.979     -0.732      0.017      1.422
 N1   S1 #2      C2     9   18    2    0     101.634     96.849      4.785      0.747      1.539
 C1   O1 #3      C3     3    6    2    0     118.129     98.438     19.691      4.919      0.671
 C6   O2 #4      C7     1    6    1    0     110.983    106.926      4.057      0.420      1.197
 S1   N1 #7      C1    18    9    3    0     120.854    114.743      6.111      0.944      1.205
 C1   N2 #8      C5     3   40    1    0     119.037    118.319      0.718      0.011      1.007
 C1   N2 #8      C8     3   40    1    0     121.209    118.319      2.890      0.181      1.007
 C5   N2 #8      C8     1   40    1    0     110.545    113.703     -3.158      0.238      1.064
 O1   C1 #9      N1     6    3    9    0     124.342    119.478      4.864      0.639      1.275
 O1   C1 #9      N2     6    3   40    0     112.381    113.565     -1.184      0.042      1.371
 N1   C1 #9      N2     9    3   40    0     123.260    128.078     -4.818      0.444      0.844
 S1   C2 #10     C3    18    2    2    0     118.404    114.561      3.843      0.329      1.044
 S1   C2 #10     H1    18    2    5    0     116.558    119.053     -2.495      0.076      0.548
 C3   C2 #10     H1     2    2    5    0     124.822    121.004      3.818      0.166      0.535
 O1   C3 #11     C2     6    2    2    0     121.143    121.267     -0.124      0.000      1.117
 O1   C3 #11     C4     6    2    1    0     112.114    115.518     -3.404      0.302      1.160
 C2   C3 #11     C4     2    2    1    0     126.735    122.141      4.594      0.301      0.672
 CL1  C4 #12     C3    12    1    2    0     115.134    109.410      5.724      0.738      1.070
 CL1  C4 #12     H2    12    1    5    0     106.994    108.162     -1.168      0.021      0.698
 CL1  C4 #12     H3    12    1    5    0     107.186    108.162     -0.976      0.015      0.698
 C3   C4 #12     H2     2    1    5    0     109.628    110.292     -0.664      0.006      0.632
 C3   C4 #12     H3     2    1    5    0     109.618    110.292     -0.674      0.006      0.632
 H2   C4 #12     H3     5    1    5    0     108.026    108.836     -0.810      0.007      0.516
 N2   C5 #13     C6    40    1    1    0     109.348    108.678      0.670      0.011      1.130
 N2   C5 #13     H4    40    1    5    0     112.054    109.870      2.184      0.074      0.719
 N2   C5 #13     H5    40    1    5    0     108.138    109.870     -1.732      0.048      0.719
 C6   C5 #13     H4     1    1    5    0     110.914    110.549      0.365      0.002      0.636
 C6   C5 #13     H5     1    1    5    0     109.394    110.549     -1.155      0.019      0.636
 H4   C5 #13     H5     5    1    5    0     106.899    108.836     -1.937      0.043      0.516
 O2   C6 #14     C5     6    1    1    0     110.923    108.133      2.790      0.166      0.992
 O2   C6 #14     H6     6    1    5    0     107.527    108.577     -1.050      0.019      0.781
 O2   C6 #14     H7     6    1    5    0     108.849    108.577      0.272      0.001      0.781
 C5   C6 #14     H6     1    1    5    0     109.948    110.549     -0.601      0.005      0.636
 C5   C6 #14     H7     1    1    5    0     111.477    110.549      0.928      0.012      0.636
 H6   C6 #14     H7     5    1    5    0     107.989    108.836     -0.847      0.008      0.516
 O2   C7 #15     C8     6    1    1    0     111.073    108.133      2.940      0.184      0.992
 O2   C7 #15     H8     6    1    5    0     108.907    108.577      0.330      0.002      0.781
 O2   C7 #15     H9     6    1    5    0     107.546    108.577     -1.031      0.018      0.781
 C8   C7 #15     H8     1    1    5    0     111.321    110.549      0.772      0.008      0.636
 C8   C7 #15     H9     1    1    5    0     109.898    110.549     -0.651      0.006      0.636
 H8   C7 #15     H9     5    1    5    0     107.969    108.836     -0.867      0.009      0.516
 N2   C8 #16     C7    40    1    1    0     109.244    108.678      0.566      0.008      1.130
 N2   C8 #16     H10   40    1    5    0     108.171    109.870     -1.699      0.046      0.719
 N2   C8 #16     H11   40    1    5    0     112.509    109.870      2.639      0.108      0.719
 C7   C8 #16     H10    1    1    5    0     109.352    110.549     -1.197      0.020      0.636
 C7   C8 #16     H11    1    1    5    0     110.626    110.549      0.077      0.000      0.636
 H10  C8 #16     H11    5    1    5    0     106.846    108.836     -1.990      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.6045


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O3   S1 #2      O4    32   18   32    0     120.166     -0.758     -0.001      0.001      0.404
 O4   S1 #2      O3    32   18   32    0     120.166     -0.758      0.000      0.000      0.404
 O3   S1 #2      N1    32   18    9    0     108.698     -1.247     -0.001      0.001      0.300
 N1   S1 #2      O3     9   18   32    0     108.698     -1.247     -0.020      0.019      0.300
 O3   S1 #2      C2    32   18    2    0     107.895     -1.084     -0.001      0.001      0.300
 C2   S1 #2      O3     2   18   32    0     107.895     -1.084     -0.015      0.012      0.300
 O4   S1 #2      N1    32   18    9    0     108.625     -1.320      0.000      0.000      0.300
 N1   S1 #2      O4     9   18   32    0     108.625     -1.320     -0.020      0.020      0.300
 O4   S1 #2      C2    32   18    2    0     108.247     -0.732      0.000      0.000      0.300
 C2   S1 #2      O4     2   18   32    0     108.247     -0.732     -0.015      0.008      0.300
 N1   S1 #2      C2     9   18    2    0     101.634      4.785     -0.020     -0.074      0.300
 C2   S1 #2      N1     2   18    9    0     101.634      4.785     -0.015     -0.054      0.300
 C1   O1 #3      C3     3    6    2    0     118.129     19.691      0.014      0.035      0.052
 C3   O1 #3      C1     2    6    3    0     118.129     19.691      0.038     -0.425     -0.228
 C6   O2 #4      C7     1    6    1    0     110.983      4.057      0.022      0.071      0.309
 C7   O2 #4      C6     1    6    1    0     110.983      4.057      0.020      0.064      0.309
 S1   N1 #7      C1    18    9    3    0     120.854      6.111     -0.020     -0.157      0.500
 C1   N1 #7      S1     3    9   18    0     120.854      6.111     -0.003     -0.013      0.300
 C1   N2 #8      C5     3   40    1    0     119.037      0.718      0.015      0.008      0.300
 C5   N2 #8      C1     1   40    3    0     119.037      0.718      0.033      0.018      0.300
 C1   N2 #8      C8     3   40    1    0     121.209      2.890      0.015      0.034      0.300
 C8   N2 #8      C1     1   40    3    0     121.209      2.890      0.030      0.065      0.300
 C5   N2 #8      C8     1   40    1    0     110.545     -3.158      0.033     -0.078      0.300
 C8   N2 #8      C5     1   40    1    0     110.545     -3.158      0.030     -0.071      0.300
 O1   C1 #9      N1     6    3    9    0     124.342      4.864      0.014      0.050      0.300
 N1   C1 #9      O1     9    3    6    0     124.342      4.864     -0.003     -0.011      0.300
 O1   C1 #9      N2     6    3   40    0     112.381     -1.184      0.014     -0.012      0.300
 N2   C1 #9      O1    40    3    6    0     112.381     -1.184      0.015     -0.014      0.300
 N1   C1 #9      N2     9    3   40    0     123.260     -4.818     -0.003      0.024      0.680
 N2   C1 #9      N1    40    3    9    0     123.260     -4.818      0.015     -0.049      0.260
 S1   C2 #10     C3    18    2    2    0     118.404      3.843     -0.015     -0.072      0.500
 C3   C2 #10     S1     2    2   18    0     118.404      3.843      0.003      0.010      0.300
 S1   C2 #10     H1    18    2    5    0     116.558     -2.495     -0.015      0.033      0.350
 H1   C2 #10     S1     5    2   18    0     116.558     -2.495     -0.004      0.001      0.050
 C3   C2 #10     H1     2    2    5    0     124.822      3.818      0.003      0.007      0.207
 H1   C2 #10     C3     5    2    2    0     124.822      3.818     -0.004     -0.006      0.157
 O1   C3 #11     C2     6    2    2    0     121.143     -0.124      0.038     -0.007      0.576
 C2   C3 #11     O1     2    2    6    0     121.143     -0.124      0.003      0.000      0.118
 O1   C3 #11     C4     6    2    1    0     112.114     -3.404      0.038     -0.097      0.300
 C4   C3 #11     O1     1    2    6    0     112.114     -3.404      0.021     -0.054      0.300
 C2   C3 #11     C4     2    2    1    0     126.735      4.594      0.003      0.008      0.207
 C4   C3 #11     C2     1    2    2    0     126.735      4.594      0.021      0.050      0.203
 CL1  C4 #12     C3    12    1    2    0     115.134      5.724      0.001      0.006      0.500
 C3   C4 #12     CL1    2    1   12    0     115.134      5.724      0.021      0.091      0.300
 CL1  C4 #12     H2    12    1    5    0     106.994     -1.168      0.001     -0.001      0.380
 H2   C4 #12     CL1    5    1   12    0     106.994     -1.168      0.002      0.000     -0.018
 CL1  C4 #12     H3    12    1    5    0     107.186     -0.976      0.001     -0.001      0.380
 H3   C4 #12     CL1    5    1   12    0     107.186     -0.976      0.002      0.000     -0.018
 C3   C4 #12     H2     2    1    5    0     109.628     -0.664      0.021     -0.008      0.234
 H2   C4 #12     C3     5    1    2    0     109.628     -0.664      0.002      0.000      0.088
 C3   C4 #12     H3     2    1    5    0     109.618     -0.674      0.021     -0.008      0.234
 H3   C4 #12     C3     5    1    2    0     109.618     -0.674      0.002      0.000      0.088
 H2   C4 #12     H3     5    1    5    0     108.026     -0.810      0.002      0.000      0.115
 H3   C4 #12     H2     5    1    5    0     108.026     -0.810      0.002      0.000      0.115
 N2   C5 #13     C6    40    1    1    0     109.348      0.670      0.033      0.017      0.300
 C6   C5 #13     N2     1    1   40    0     109.348      0.670      0.028      0.014      0.300
 N2   C5 #13     H4    40    1    5    0     112.054      2.184      0.033      0.060      0.335
 H4   C5 #13     N2     5    1   40    0     112.054      2.184      0.002      0.000      0.023
 N2   C5 #13     H5    40    1    5    0     108.138     -1.732      0.033     -0.048      0.335
 H5   C5 #13     N2     5    1   40    0     108.138     -1.732      0.004      0.000      0.023
 C6   C5 #13     H4     1    1    5    0     110.914      0.365      0.028      0.006      0.227
 H4   C5 #13     C6     5    1    1    0     110.914      0.365      0.002      0.000      0.070
 C6   C5 #13     H5     1    1    5    0     109.394     -1.155      0.028     -0.019      0.227
 H5   C5 #13     C6     5    1    1    0     109.394     -1.155      0.004     -0.001      0.070
 H4   C5 #13     H5     5    1    5    0     106.899     -1.937      0.002     -0.001      0.115
 H5   C5 #13     H4     5    1    5    0     106.899     -1.937      0.004     -0.002      0.115
 O2   C6 #14     C5     6    1    1    0     110.923      2.790      0.022      0.066      0.417
 C5   C6 #14     O2     1    1    6    0     110.923      2.790      0.028      0.034      0.173
 O2   C6 #14     H6     6    1    5    0     107.527     -1.050      0.022     -0.026      0.436
 H6   C6 #14     O2     5    1    6    0     107.527     -1.050      0.001      0.000      0.013
 O2   C6 #14     H7     6    1    5    0     108.849      0.272      0.022      0.007      0.436
 H7   C6 #14     O2     5    1    6    0     108.849      0.272      0.003      0.000      0.013
 C5   C6 #14     H6     1    1    5    0     109.948     -0.601      0.028     -0.010      0.227
 H6   C6 #14     C5     5    1    1    0     109.948     -0.601      0.001      0.000      0.070
 C5   C6 #14     H7     1    1    5    0     111.477      0.928      0.028      0.015      0.227
 H7   C6 #14     C5     5    1    1    0     111.477      0.928      0.003      0.001      0.070
 H6   C6 #14     H7     5    1    5    0     107.989     -0.847      0.001      0.000      0.115
 H7   C6 #14     H6     5    1    5    0     107.989     -0.847      0.003     -0.001      0.115
 O2   C7 #15     C8     6    1    1    0     111.073      2.940      0.020      0.063      0.417
 C8   C7 #15     O2     1    1    6    0     111.073      2.940      0.029      0.037      0.173
 O2   C7 #15     H8     6    1    5    0     108.907      0.330      0.020      0.007      0.436
 H8   C7 #15     O2     5    1    6    0     108.907      0.330      0.003      0.000      0.013
 O2   C7 #15     H9     6    1    5    0     107.546     -1.031      0.020     -0.023      0.436
 H9   C7 #15     O2     5    1    6    0     107.546     -1.031      0.001      0.000      0.013
 C8   C7 #15     H8     1    1    5    0     111.321      0.772      0.029      0.013      0.227
 H8   C7 #15     C8     5    1    1    0     111.321      0.772      0.003      0.000      0.070
 C8   C7 #15     H9     1    1    5    0     109.898     -0.651      0.029     -0.011      0.227
 H9   C7 #15     C8     5    1    1    0     109.898     -0.651      0.001      0.000      0.070
 H8   C7 #15     H9     5    1    5    0     107.969     -0.867      0.003     -0.001      0.115
 H9   C7 #15     H8     5    1    5    0     107.969     -0.867      0.001      0.000      0.115
 N2   C8 #16     C7    40    1    1    0     109.244      0.566      0.030      0.013      0.300
 C7   C8 #16     N2     1    1   40    0     109.244      0.566      0.029      0.013      0.300
 N2   C8 #16     H10   40    1    5    0     108.171     -1.699      0.030     -0.043      0.335
 H10  C8 #16     N2     5    1   40    0     108.171     -1.699      0.004      0.000      0.023
 N2   C8 #16     H11   40    1    5    0     112.509      2.639      0.030      0.067      0.335
 H11  C8 #16     N2     5    1   40    0     112.509      2.639      0.002      0.000      0.023
 C7   C8 #16     H10    1    1    5    0     109.352     -1.197      0.029     -0.020      0.227
 H10  C8 #16     C7     5    1    1    0     109.352     -1.197      0.004     -0.001      0.070
 C7   C8 #16     H11    1    1    5    0     110.626      0.077      0.029      0.001      0.227
 H11  C8 #16     C7     5    1    1    0     110.626      0.077      0.002      0.000      0.070
 H10  C8 #16     H11    5    1    5    0     106.846     -1.990      0.004     -0.002      0.115
 H11  C8 #16     H10    5    1    5    0     106.846     -1.990      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3500


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   C5   C8 #16         3 40  1  1       -30.442      -0.102     -0.005
 C1   N2   C8   C5 #13         3 40  1  1        31.194      -0.107     -0.005
 C5   N2   C8   C1 #9          1 40  1  3       -28.234      -0.087     -0.005
 O1   C1   N1   N2 #8          6  3  9 40         1.340       0.005      0.130
 O1   C1   N2   N1 #7          6  3 40  9        -1.197       0.004      0.130
 N1   C1   N2   O1 #3          9  3 40  6         1.323       0.005      0.130
 S1   C2   C3   H1 #17        18  2  2  5        -4.541       0.009      0.020
 S1   C2   H1   C3 #11        18  2  5  2         4.465       0.009      0.020
 C3   C2   H1   S1 #2          2  2  5 18        -4.866       0.010      0.020
 O1   C3   C2   C4 #12         6  2  2  1        -0.870       0.000      0.020
 O1   C3   C4   C2 #10         6  2  1  2         0.804       0.000      0.020
 C2   C3   C4   O1 #3          2  2  1  6        -0.929       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2523


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #12     C3 #11     O1       12   1   2   6     0    -177.187     0.000   0.000   0.000   0.000
 CL1  C4 #12     C3 #11     C2       12   1   2   2     0       1.810    -0.649   0.000   0.000  -0.650
 S1   N1 #7      C1 #9      O1       18   9   3   6     0       9.580     0.443   0.000  16.000   0.000
 S1   N1 #7      C1 #9      N2       18   9   3  40     0    -172.023     0.308   0.000  16.000   0.000
 S1   C2 #10     C3 #11     O1       18   2   2   6     0      -6.634     0.160   0.000  12.000   0.000
 S1   C2 #10     C3 #11     C4       18   2   2   1     0     174.451     0.112   0.000  12.000   0.000
 O1   C1 #9      N2 #8      C5        6   3  40   1     0    -171.830     0.079   0.000   3.900   0.000
 O1   C1 #9      N2 #8      C8        6   3  40   1     0     -28.158     0.868   0.000   3.900   0.000
 O1   C3 #11     C2 #10     H1        6   2   2   5     0     178.900     0.004   0.000  12.000   0.000
 O1   C3 #11     C4 #12     H2        6   2   1   5     0     -56.518     0.000   0.000   0.000   0.000
 O1   C3 #11     C4 #12     H3        6   2   1   5     0      61.901     0.000   0.000   0.000   0.000
 O2   C6 #14     C5 #13     N2        6   1   1  40     0      57.496     0.001   0.000   0.000   0.300
 O2   C6 #14     C5 #13     H4        6   1   1   5     0    -178.434     0.001  -0.654   1.072   0.279
 O2   C6 #14     C5 #13     H5        6   1   1   5     0     -60.760     0.330  -0.654   1.072   0.279
 O2   C7 #15     C8 #16     N2        6   1   1  40     0     -57.582     0.001   0.000   0.000   0.300
 O2   C7 #15     C8 #16     H10       6   1   1   5     0      60.628     0.327  -0.654   1.072   0.279
 O2   C7 #15     C8 #16     H11       6   1   1   5     0     178.040     0.002  -0.654   1.072   0.279
 O3   S1 #2      N1 #7      C1       32  18   9   3     0    -148.512     0.000   0.000   0.000   0.000
 O3   S1 #2      C2 #10     C3       32  18   2   2     0     147.227     0.000   0.000   0.000   0.000
 O3   S1 #2      C2 #10     H1       32  18   2   5     0     -37.851     0.000   0.000   0.000   0.000
 O4   S1 #2      N1 #7      C1       32  18   9   3     0      79.121     0.000   0.000   0.000   0.000
 O4   S1 #2      C2 #10     C3       32  18   2   2     0     -81.285     0.000   0.000   0.000   0.000
 O4   S1 #2      C2 #10     H1       32  18   2   5     0      93.637     0.000   0.000   0.000   0.000
 N1   S1 #2      C2 #10     C3        9  18   2   2     0      32.996     0.000   0.000   0.000   0.000
 N1   S1 #2      C2 #10     H1        9  18   2   5     0    -152.082     0.000   0.000   0.000   0.000
 N1   C1 #9      O1 #3      C3        9   3   6   2     0      25.021     0.984   0.000   5.500   0.000
 N1   C1 #9      N2 #8      C5        9   3  40   1     0       9.601     0.108   0.000   3.900   0.000
 N1   C1 #9      N2 #8      C8        9   3  40   1     0     153.273     0.789   0.000   3.900   0.000
 N2   C1 #9      O1 #3      C3       40   3   6   2     0    -153.530     1.093   0.000   5.500   0.000
 N2   C5 #13     C6 #14     H6       40   1   1   5     0     176.296     0.003   0.000   0.000   0.300
 N2   C5 #13     C6 #14     H7       40   1   1   5     0     -63.978     0.003   0.000   0.000   0.300
 N2   C8 #16     C7 #15     H8       40   1   1   5     0      63.963     0.003   0.000   0.000   0.300
 N2   C8 #16     C7 #15     H9       40   1   1   5     0    -176.467     0.003   0.000   0.000   0.300
 C1   O1 #3      C3 #11     C2        3   6   2   2     0     -25.150    -1.368  -1.712   2.596  -0.330
 C1   O1 #3      C3 #11     C4        3   6   2   1     0     153.911     0.600   0.000   3.100   0.000
 C1   N1 #7      S1 #2      C2        3   9  18   2     0     -34.879     0.000   0.000   0.000   0.000
 C1   N2 #8      C5 #13     C6        3  40   1   1     0      89.827     0.124   0.000   0.000   0.250
 C1   N2 #8      C5 #13     H4        3  40   1   5     0     -33.572     0.102   0.000   0.000   0.250
 C1   N2 #8      C5 #13     H5        3  40   1   5     0    -151.137     0.118   0.000   0.000   0.250
 C1   N2 #8      C8 #16     C7        3  40   1   1     0     -89.082     0.119   0.000   0.000   0.250
 C1   N2 #8      C8 #16     H10       3  40   1   5     0     151.972     0.112   0.000   0.000   0.250
 C1   N2 #8      C8 #16     H11       3  40   1   5     0      34.185     0.098   0.000   0.000   0.250
 C2   C3 #11     C4 #12     H2        2   2   1   5     0     122.479    -0.709   0.501  -0.410  -0.535
 C2   C3 #11     C4 #12     H3        2   2   1   5     0    -119.102    -0.719   0.501  -0.410  -0.535
 C4   C3 #11     C2 #10     H1        1   2   2   5     0      -0.014     0.000   0.000  12.000   0.000
 C5   N2 #8      C8 #16     C7        1  40   1   1     0      57.337     0.001   0.000   0.000   0.250
 C5   N2 #8      C8 #16     H10       1  40   1   5     0     -61.610     0.000   0.000   0.000   0.250
 C5   N2 #8      C8 #16     H11       1  40   1   5     0    -179.397     0.000   0.000   0.000   0.250
 C5   C6 #14     O2 #4      C7        1   1   6   1     0     -58.381     0.030  -0.681   0.755   0.755
 C6   O2 #4      C7 #15     C8        1   6   1   1     0      58.453     0.031  -0.681   0.755   0.755
 C6   O2 #4      C7 #15     H8        1   6   1   5     0     -64.494     0.676   0.571   0.319   0.570
 C6   O2 #4      C7 #15     H9        1   6   1   5     0     178.742     0.001   0.571   0.319   0.570
 C6   C5 #13     N2 #8      C8        1   1  40   1     0     -57.416     0.001   0.000   0.000   0.250
 C7   O2 #4      C6 #14     H6        1   6   1   5     0    -178.631     0.001   0.571   0.319   0.570
 C7   O2 #4      C6 #14     H7        1   6   1   5     0      64.623     0.677   0.571   0.319   0.570
 C8   N2 #8      C5 #13     H4        1  40   1   5     0     179.186     0.000   0.000   0.000   0.250
 C8   N2 #8      C5 #13     H5        1  40   1   5     0      61.621     0.000   0.000   0.000   0.250
 H4   C5 #13     C6 #14     H6        5   1   1   5     0     -59.634    -0.818   0.284  -1.386   0.314
 H4   C5 #13     C6 #14     H7        5   1   1   5     0      60.092    -0.829   0.284  -1.386   0.314
 H5   C5 #13     C6 #14     H6        5   1   1   5     0      58.041    -0.780   0.284  -1.386   0.314
 H5   C5 #13     C6 #14     H7        5   1   1   5     0     177.766    -0.001   0.284  -1.386   0.314
 H8   C7 #15     C8 #16     H10       5   1   1   5     0    -177.827    -0.001   0.284  -1.386   0.314
 H8   C7 #15     C8 #16     H11       5   1   1   5     0     -60.415    -0.836   0.284  -1.386   0.314
 H9   C7 #15     C8 #16     H10       5   1   1   5     0     -58.257    -0.785   0.284  -1.386   0.314
 H9   C7 #15     C8 #16     H11       5   1   1   5     0      59.155    -0.807   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.0129


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -48.119    21.696    50.706   -29.010   -69.584    -0.232

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #2      CL1 #1      4.813   -0.145    0.028   -0.173  -29.805  4.044  0.272 
 O1 #3      CL1 #1      4.031   -0.124    0.077   -0.200    4.012  3.866  0.132 
 O1 #3      S1 #2       2.901    1.677    3.227   -1.550  -28.798  3.807  0.133 
 O3 #5      O1 #3       4.159   -0.047    0.011   -0.058   11.624  3.590  0.076 
 O4 #6      O1 #3       3.375   -0.062    0.166   -0.228   14.288  3.590  0.076 
 N2 #8      S1 #2       3.827   -0.134    0.204   -0.338  -76.210  3.945  0.138 
 N2 #8      O2 #4       2.863    0.846    1.653   -0.807   37.742  3.742  0.071 
 N2 #8      O4 #6       4.368   -0.044    0.010   -0.055   38.512  3.767  0.072 
 C1 #9      O2 #4       3.851   -0.066    0.056   -0.123  -30.983  3.799  0.067 
 C1 #9      O3 #5       3.625   -0.060    0.133   -0.193  -28.630  3.823  0.068 
 C1 #9      O4 #6       3.159    0.217    0.689   -0.472  -32.789  3.823  0.068 
 C2 #10     CL1 #1      3.103    2.162    3.933   -1.772    3.826  4.142  0.136 
 C2 #10     N2 #8       4.145   -0.066    0.051   -0.118   10.419  4.055  0.068 
 C2 #10     C1 #9       2.795    3.086    4.659   -1.572   -9.502  4.095  0.067 
 C3 #11     O3 #5       3.717   -0.052    0.141   -0.193    2.643  3.955  0.064 
 C3 #11     O4 #6       3.262    0.214    0.663   -0.450    3.006  3.955  0.064 
 C3 #11     N1 #7       2.810    2.351    3.680   -1.329    3.417  4.015  0.066 
 C3 #11     N2 #8       3.550    0.029    0.352   -0.323    3.354  4.055  0.068 
 C4 #12     S1 #2       4.079   -0.130    0.094   -0.225   38.868  3.968  0.135 
 C4 #12     N1 #7       4.268   -0.053    0.019   -0.073  -21.009  3.867  0.069 
 C4 #12     C1 #9       3.645   -0.041    0.192   -0.233   18.759  3.961  0.068 
 C5 #13     S1 #2       4.410   -0.101    0.034   -0.135   41.362  3.968  0.135 
 C5 #13     O1 #3       3.661   -0.066    0.099   -0.165   -5.616  3.771  0.068 
 C5 #13     N1 #7       2.824    1.507    2.564   -1.058  -20.404  3.867  0.069 
 C6 #14     O1 #3       4.335   -0.043    0.011   -0.054   -4.807  3.771  0.068 
 C6 #14     N1 #7       3.526   -0.033    0.220   -0.253  -16.589  3.867  0.069 
 C6 #14     C1 #9       3.261    0.234    0.713   -0.479   13.689  3.961  0.068 
 C7 #15     O1 #3       3.611   -0.063    0.118   -0.180   -5.758  3.771  0.068 
 C7 #15     N1 #7       4.203   -0.057    0.024   -0.080  -13.949  3.867  0.069 
 C7 #15     C1 #9       3.279    0.209    0.672   -0.463   13.618  3.961  0.068 
 C7 #15     C5 #13      2.848    1.656    2.756   -1.101    8.880  3.938  0.068 
 C8 #16     O1 #3       2.741    1.563    2.632   -1.068   -7.466  3.771  0.068 
 C8 #16     N1 #7       3.652   -0.059    0.143   -0.201  -15.843  3.867  0.069 
 C8 #16     C3 #11      4.133   -0.066    0.056   -0.121   -1.802  4.075  0.067 
 C8 #16     C6 #14      2.852    1.632    2.724   -1.092    8.870  3.938  0.068 
 H1 #17     CL1 #1      2.759    0.923    1.642   -0.718   -5.143  3.713  0.053 
 H1 #17     O1 #3       3.402   -0.034    0.026   -0.061   -2.453  3.325  0.035 
 H1 #17     O3 #5       2.776    0.116    0.359   -0.242   -8.594  3.368  0.034 
 H1 #17     O4 #6       3.165   -0.028    0.076   -0.103   -7.554  3.368  0.034 
 H1 #17     N1 #7       3.526   -0.031    0.027   -0.058   -6.665  3.489  0.031 
 H1 #17     C1 #9       3.857   -0.024    0.013   -0.037    8.286  3.633  0.027 
 H1 #17     C4 #12      2.869    0.177    0.421   -0.244    5.480  3.599  0.028 
 H2 #18     O1 #3       2.656    0.215    0.519   -0.303    0.000  3.325  0.035 
 H2 #18     C1 #9       3.779   -0.026    0.017   -0.042    0.000  3.633  0.027 
 H2 #18     C2 #10      3.244    0.031    0.167   -0.136    0.000  3.793  0.025 
 H3 #19     O1 #3       2.696    0.164    0.440   -0.275    0.000  3.325  0.035 
 H3 #19     C2 #10      3.227    0.037    0.178   -0.141    0.000  3.793  0.025 
 H4 #20     S1 #2       4.039   -0.041    0.014   -0.055    0.000  3.643  0.054 
 H4 #20     O2 #4       3.402   -0.034    0.026   -0.061    0.000  3.325  0.035 
 H4 #20     N1 #7       2.510    0.811    1.335   -0.524    0.000  3.489  0.031 
 H4 #20     C1 #9       2.649    0.611    1.035   -0.424    0.000  3.633  0.027 
 H4 #20     C7 #15      3.855   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H4 #20     C8 #16      3.398   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H5 #21     O2 #4       2.712    0.147    0.413   -0.265    0.000  3.325  0.035 
 H5 #21     N1 #7       3.788   -0.026    0.011   -0.036    0.000  3.489  0.031 
 H5 #21     C1 #9       3.314   -0.013    0.087   -0.100    0.000  3.633  0.027 
 H5 #21     C7 #15      3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H5 #21     C8 #16      2.664    0.518    0.912   -0.394    0.000  3.599  0.028 
 H6 #22     N2 #8       3.410   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H6 #22     C7 #15      3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H6 #22     C8 #16      3.830   -0.025    0.013   -0.037    0.000  3.599  0.028 
 H6 #22     H4 #20      2.517    0.037    0.164   -0.127    0.000  2.970  0.022 
 H6 #22     H5 #21      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H7 #23     N1 #7       3.138   -0.008    0.117   -0.124    0.000  3.489  0.031 
 H7 #23     N2 #8       2.763    0.291    0.600   -0.309    0.000  3.563  0.030 
 H7 #23     C1 #9       3.099    0.039    0.193   -0.155    0.000  3.633  0.027 
 H7 #23     C7 #15      2.650    0.554    0.961   -0.407    0.000  3.599  0.028 
 H7 #23     C8 #16      3.281   -0.013    0.089   -0.103    0.000  3.599  0.028 
 H7 #23     H4 #20      2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 H7 #23     H5 #21      3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H8 #24     O1 #3       3.332   -0.035    0.034   -0.070    0.000  3.325  0.035 
 H8 #24     N2 #8       2.758    0.299    0.612   -0.313    0.000  3.563  0.030 
 H8 #24     C1 #9       3.115    0.032    0.182   -0.149    0.000  3.633  0.027 
 H8 #24     C5 #13      3.276   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H8 #24     C6 #14      2.649    0.555    0.963   -0.408    0.000  3.599  0.028 
 H8 #24     H7 #23      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H9 #25     N2 #8       3.407   -0.027    0.052   -0.080    0.000  3.563  0.030 
 H9 #25     C5 #13      3.827   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H9 #25     C6 #14      3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H10 #26    O1 #3       3.637   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H10 #26    O2 #4       2.712    0.147    0.411   -0.265    0.000  3.325  0.035 
 H10 #26    C1 #9       3.332   -0.015    0.081   -0.097    0.000  3.633  0.027 
 H10 #26    C5 #13      2.663    0.519    0.913   -0.394    0.000  3.599  0.028 
 H10 #26    C6 #14      3.232   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H10 #26    H5 #21      2.426    0.087    0.248   -0.161    0.000  2.970  0.022 
 H10 #26    H8 #24      3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #26    H9 #25      2.485    0.051    0.189   -0.137    0.000  2.970  0.022 
 H11 #27    O1 #3       2.367    1.034    1.668   -0.634    0.000  3.325  0.035 
 H11 #27    O2 #4       3.399   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H11 #27    C1 #9       2.697    0.489    0.867   -0.378    0.000  3.633  0.027 
 H11 #27    C3 #11      3.658   -0.023    0.039   -0.062    0.000  3.793  0.025 
 H11 #27    C5 #13      3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H11 #27    C6 #14      3.858   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H11 #27    H8 #24      2.539    0.028    0.147   -0.120    0.000  2.970  0.022 
 H11 #27    H9 #25      2.509    0.040    0.169   -0.129    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEJWOW

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C1 #2        63    C2 #3        64    C3 #4        64
 C4 #5        63    C5 #6         1    C6 #7         3    O1 #8         6
 C7 #9         1    O2 #10        7    C8 #11        3    O3 #12        6
 C9 #13        1    O4 #14        7    CL1 #15      12    CL2 #16      12
 CL3 #17      12    CL4 #18      12    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C1 #2       C5A    C2 #3       C5B    C3 #4       C5B 
 C4 #5       C5A    C5 #6       CR     C6 #7       COO    O1 #8       OC=O
 C7 #9       CR     O2 #10      O=CO   C8 #11      COO    O3 #12      OC=O
 C9 #13      CR     O4 #14      O=CO   CL1 #15     CL     CL2 #16     CL  
 CL3 #17     CL     CL4 #18     CL     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C1 #2      0.164    C2 #3      0.123    C3 #4      0.123
 C4 #5     -0.140    C5 #6      0.592    C6 #7      0.659    O1 #8     -0.430
 C7 #9      0.280    O2 #10    -0.570    C8 #11     0.659    O3 #12    -0.430
 C9 #13     0.280    O4 #14    -0.570    CL1 #15   -0.290    CL2 #16   -0.124
 CL3 #17   -0.123    CL4 #18   -0.123    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    O1 #8      0.000
 C7 #9      0.000    O2 #10     0.000    C8 #11     0.000    O3 #12     0.000
 C9 #13     0.000    O4 #14     0.000    CL1 #15    0.000    CL2 #16    0.000
 CL3 #17    0.000    CL4 #18    0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     53.96769
 
 Bond Stretching          3.53501
 Angle Bending            5.98078
 Out-of-Plane Bending     0.17672
 Stretch-Bend             0.41809
 Bond Torsion
     Rotatable Bonds      5.54359
     Ring Bonds           0.00248
     Total Torsion        5.54608
 Nonbonded
     vdW Repulsion       54.46048
     vdW Attraction     -36.07269
     Net vdW             18.38778
 Electrostatic           19.92323
 
     RMS gradient =  1.75E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #2         44   63     0      1.687    1.717   -0.030     0.241     3.589
 S1 #1      C4 #5         44   63     0      1.728    1.717    0.011     0.029     3.589
 C1 #2      C2 #3         63   64     0      1.370    1.377   -0.007     0.026     7.118
 C1 #2      CL2 #16       63   12     0      1.721    1.718    0.003     0.002     3.413
 C2 #3      C3 #4         64   64     0      1.434    1.418    0.016     0.073     4.313
 C2 #3      CL3 #17       64   12     0      1.716    1.699    0.017     0.076     3.649
 C3 #4      C4 #5         64   63     0      1.394    1.377    0.017     0.150     7.118
 C3 #4      CL4 #18       64   12     0      1.723    1.699    0.024     0.142     3.649
 C4 #5      C5 #6         63    1     0      1.534    1.471    0.063     1.131     4.481
 C5 #6      C6 #7          1    3     0      1.532    1.492    0.040     0.443     4.190
 C5 #6      C8 #11         1    3     0      1.532    1.492    0.040     0.439     4.190
 C5 #6      CL1 #15        1   12     0      1.821    1.773    0.048     0.441     2.974
 C6 #7      O1 #8          3    6     0      1.370    1.355    0.015     0.096     5.801
 C6 #7      O2 #10         3    7     0      1.227    1.222    0.005     0.027    12.950
 O1 #8      C7 #9          6    1     0      1.430    1.418    0.012     0.048     5.047
 C7 #9      H1 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #9      H2 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #9      H3 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #11     O3 #12         3    6     0      1.369    1.355    0.014     0.084     5.801
 C8 #11     O4 #14         3    7     0      1.228    1.222    0.006     0.029    12.950
 O3 #12     C9 #13         6    1     0      1.430    1.418    0.012     0.053     5.047
 C9 #13     H4 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #13     H5 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #13     H6 #24         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.5350


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.669     88.495      4.174      0.728      1.962
 S1   C1 #2      C2    44   63   64    0     113.476    108.480      4.996      0.451      0.853
 S1   C1 #2      CL2   44   63   12    0     118.576    119.321     -0.745      0.013      1.035
 C2   C1 #2      CL2   64   63   12    0     127.947    126.226      1.721      0.054      0.838
 C1   C2 #3      C3    63   64   64    0     110.881    108.239      2.642      0.130      0.866
 C1   C2 #3      CL3   63   64   12    0     125.063    126.259     -1.196      0.027      0.845
 C3   C2 #3      CL3   64   64   12    0     124.056    124.058     -0.002      0.000      0.869
 C2   C3 #4      C4    64   64   63    0     113.175    108.239      4.936      0.447      0.866
 C2   C3 #4      CL4   64   64   12    0     122.195    124.058     -1.863      0.067      0.869
 C4   C3 #4      CL4   63   64   12    0     124.629    126.259     -1.630      0.050      0.845
 S1   C4 #5      C3    44   63   64    0     109.798    108.480      1.318      0.032      0.853
 S1   C4 #5      C5    44   63    1    0     121.444    122.101     -0.657      0.009      0.902
 C3   C4 #5      C5    64   63    1    0     128.758    131.378     -2.620      0.113      0.737
 C4   C5 #6      C6    63    1    3    0     112.153    107.077      5.076      0.582      1.069
 C4   C5 #6      C8    63    1    3    0     112.928    107.077      5.851      0.769      1.069
 C4   C5 #6      CL1   63    1   12    0     107.204    109.474     -2.270      0.123      1.071
 C6   C5 #6      C8     3    1    3    0     110.038    111.746     -1.708      0.063      0.974
 C6   C5 #6      CL1    3    1   12    0     107.642    106.064      1.578      0.061      1.136
 C8   C5 #6      CL1    3    1   12    0     106.538    106.064      0.474      0.006      1.136
 C5   C6 #7      O1     1    3    6    0     111.955    109.716      2.239      0.113      1.043
 C5   C6 #7      O2     1    3    7    0     125.023    124.410      0.613      0.008      0.938
 O1   C6 #7      O2     6    3    7    0     122.931    124.425     -1.494      0.057      1.155
 C6   O1 #8      C7     3    6    1    0     114.407    108.055      6.352      0.780      0.923
 O1   C7 #9      H1     6    1    5    0     107.980    108.577     -0.597      0.006      0.781
 O1   C7 #9      H2     6    1    5    0     110.506    108.577      1.929      0.063      0.781
 O1   C7 #9      H3     6    1    5    0     110.389    108.577      1.812      0.055      0.781
 H1   C7 #9      H2     5    1    5    0     108.458    108.836     -0.378      0.002      0.516
 H1   C7 #9      H3     5    1    5    0     108.510    108.836     -0.326      0.001      0.516
 H2   C7 #9      H3     5    1    5    0     110.906    108.836      2.070      0.048      0.516
 C5   C8 #11     O3     1    3    6    0     111.511    109.716      1.795      0.073      1.043
 C5   C8 #11     O4     1    3    7    0     125.532    124.410      1.122      0.026      0.938
 O3   C8 #11     O4     6    3    7    0     122.855    124.425     -1.570      0.063      1.155
 C8   O3 #12     C9     3    6    1    0     114.443    108.055      6.388      0.789      0.923
 O3   C9 #13     H4     6    1    5    0     110.504    108.577      1.927      0.063      0.781
 O3   C9 #13     H5     6    1    5    0     110.386    108.577      1.809      0.055      0.781
 O3   C9 #13     H6     6    1    5    0     107.977    108.577     -0.600      0.006      0.781
 H4   C9 #13     H5     5    1    5    0     110.899    108.836      2.063      0.047      0.516
 H4   C9 #13     H6     5    1    5    0     108.488    108.836     -0.348      0.001      0.516
 H5   C9 #13     H6     5    1    5    0     108.496    108.836     -0.340      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.9808


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4    63   44   63    0      92.669      4.174     -0.030     -0.184      0.591
 C4   S1 #1      C1    63   44   63    0      92.669      4.174      0.011      0.066      0.591
 S1   C1 #2      C2    44   63   64    0     113.476      4.996     -0.030     -0.216      0.581
 C2   C1 #2      S1    64   63   44    0     113.476      4.996     -0.007     -0.038      0.426
 S1   C1 #2      CL2   44   63   12    0     118.576     -0.745     -0.030      0.028      0.500
 CL2  C1 #2      S1    12   63   44    0     118.576     -0.745      0.003     -0.003      0.500
 C2   C1 #2      CL2   64   63   12    0     127.947      1.721     -0.007     -0.009      0.300
 CL2  C1 #2      C2    12   63   64    0     127.947      1.721      0.003      0.007      0.500
 C1   C2 #3      C3    63   64   64    0     110.881      2.642     -0.007     -0.010      0.206
 C3   C2 #3      C1    64   64   63    0     110.881      2.642      0.016      0.003      0.030
 C1   C2 #3      CL3   63   64   12    0     125.063     -1.196     -0.007      0.006      0.300
 CL3  C2 #3      C1    12   64   63    0     125.063     -1.196      0.017     -0.026      0.500
 C3   C2 #3      CL3   64   64   12    0     124.056     -0.002      0.016      0.000      0.300
 CL3  C2 #3      C3    12   64   64    0     124.056     -0.002      0.017      0.000      0.500
 C2   C3 #4      C4    64   64   63    0     113.175      4.936      0.016      0.006      0.030
 C4   C3 #4      C2    63   64   64    0     113.175      4.936      0.017      0.044      0.206
 C2   C3 #4      CL4   64   64   12    0     122.195     -1.863      0.016     -0.022      0.300
 CL4  C3 #4      C2    12   64   64    0     122.195     -1.863      0.024     -0.056      0.500
 C4   C3 #4      CL4   63   64   12    0     124.629     -1.630      0.017     -0.021      0.300
 CL4  C3 #4      C4    12   64   63    0     124.629     -1.630      0.024     -0.049      0.500
 S1   C4 #5      C3    44   63   64    0     109.798      1.318      0.011      0.021      0.581
 C3   C4 #5      S1    64   63   44    0     109.798      1.318      0.017      0.025      0.426
 S1   C4 #5      C5    44   63    1    0     121.444     -0.657      0.011     -0.009      0.500
 C5   C4 #5      S1     1   63   44    0     121.444     -0.657      0.063     -0.031      0.300
 C3   C4 #5      C5    64   63    1    0     128.758     -2.620      0.017     -0.034      0.300
 C5   C4 #5      C3     1   63   64    0     128.758     -2.620      0.063     -0.124      0.300
 C4   C5 #6      C6    63    1    3    0     112.153      5.076      0.063      0.241      0.300
 C6   C5 #6      C4     3    1   63    0     112.153      5.076      0.040      0.153      0.300
 C4   C5 #6      C8    63    1    3    0     112.928      5.851      0.063      0.278      0.300
 C8   C5 #6      C4     3    1   63    0     112.928      5.851      0.040      0.175      0.300
 C4   C5 #6      CL1   63    1   12    0     107.204     -2.270      0.063     -0.108      0.300
 CL1  C5 #6      C4    12    1   63    0     107.204     -2.270      0.048     -0.136      0.500
 C6   C5 #6      C8     3    1    3    0     110.038     -1.708      0.040     -0.051      0.300
 C8   C5 #6      C6     3    1    3    0     110.038     -1.708      0.040     -0.051      0.300
 C6   C5 #6      CL1    3    1   12    0     107.642      1.578      0.040      0.047      0.300
 CL1  C5 #6      C6    12    1    3    0     107.642      1.578      0.048      0.094      0.500
 C8   C5 #6      CL1    3    1   12    0     106.538      0.474      0.040      0.014      0.300
 CL1  C5 #6      C8    12    1    3    0     106.538      0.474      0.048      0.028      0.500
 C5   C6 #7      O1     1    3    6    0     111.955      2.239      0.040      0.076      0.338
 O1   C6 #7      C5     6    3    1    0     111.955      2.239      0.015      0.063      0.732
 C5   C6 #7      O2     1    3    7    0     125.023      0.613      0.040      0.009      0.154
 O2   C6 #7      C5     7    3    1    0     125.023      0.613      0.005      0.007      0.856
 O1   C6 #7      O2     6    3    7    0     122.931     -1.494      0.015     -0.029      0.494
 O2   C6 #7      O1     7    3    6    0     122.931     -1.494      0.005     -0.012      0.578
 C6   O1 #8      C7     3    6    1    0     114.407      6.352      0.015      0.062      0.252
 C7   O1 #8      C6     1    6    3    0     114.407      6.352      0.012     -0.028     -0.153
 O1   C7 #9      H1     6    1    5    0     107.980     -0.597      0.012     -0.008      0.436
 H1   C7 #9      O1     5    1    6    0     107.980     -0.597      0.000      0.000      0.013
 O1   C7 #9      H2     6    1    5    0     110.506      1.929      0.012      0.025      0.436
 H2   C7 #9      O1     5    1    6    0     110.506      1.929      0.001      0.000      0.013
 O1   C7 #9      H3     6    1    5    0     110.389      1.812      0.012      0.023      0.436
 H3   C7 #9      O1     5    1    6    0     110.389      1.812      0.001      0.000      0.013
 H1   C7 #9      H2     5    1    5    0     108.458     -0.378      0.000      0.000      0.115
 H2   C7 #9      H1     5    1    5    0     108.458     -0.378      0.001      0.000      0.115
 H1   C7 #9      H3     5    1    5    0     108.510     -0.326      0.000      0.000      0.115
 H3   C7 #9      H1     5    1    5    0     108.510     -0.326      0.001      0.000      0.115
 H2   C7 #9      H3     5    1    5    0     110.906      2.070      0.001      0.001      0.115
 H3   C7 #9      H2     5    1    5    0     110.906      2.070      0.001      0.001      0.115
 C5   C8 #11     O3     1    3    6    0     111.511      1.795      0.040      0.061      0.338
 O3   C8 #11     C5     6    3    1    0     111.511      1.795      0.014      0.047      0.732
 C5   C8 #11     O4     1    3    7    0     125.532      1.122      0.040      0.017      0.154
 O4   C8 #11     C5     7    3    1    0     125.532      1.122      0.006      0.014      0.856
 O3   C8 #11     O4     6    3    7    0     122.855     -1.570      0.014     -0.028      0.494
 O4   C8 #11     O3     7    3    6    0     122.855     -1.570      0.006     -0.013      0.578
 C8   O3 #12     C9     3    6    1    0     114.443      6.388      0.014      0.058      0.252
 C9   O3 #12     C8     1    6    3    0     114.443      6.388      0.012     -0.030     -0.153
 O3   C9 #13     H4     6    1    5    0     110.504      1.927      0.012      0.026      0.436
 H4   C9 #13     O3     5    1    6    0     110.504      1.927      0.001      0.000      0.013
 O3   C9 #13     H5     6    1    5    0     110.386      1.809      0.012      0.024      0.436
 H5   C9 #13     O3     5    1    6    0     110.386      1.809      0.001      0.000      0.013
 O3   C9 #13     H6     6    1    5    0     107.977     -0.600      0.012     -0.008      0.436
 H6   C9 #13     O3     5    1    6    0     107.977     -0.600      0.000      0.000      0.013
 H4   C9 #13     H5     5    1    5    0     110.899      2.063      0.001      0.001      0.115
 H5   C9 #13     H4     5    1    5    0     110.899      2.063      0.001      0.001      0.115
 H4   C9 #13     H6     5    1    5    0     108.488     -0.348      0.001      0.000      0.115
 H6   C9 #13     H4     5    1    5    0     108.488     -0.348      0.000      0.000      0.115
 H5   C9 #13     H6     5    1    5    0     108.496     -0.340      0.001      0.000      0.115
 H6   C9 #13     H5     5    1    5    0     108.496     -0.340      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4181


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   CL2 #16       44 63 64 12        -0.215       0.000      0.050
 S1   C1   CL2  C2 #3         44 63 12 64         0.225       0.000      0.050
 C2   C1   CL2  S1 #1         64 63 12 44        -0.250       0.000      0.050
 C1   C2   C3   CL3 #17       63 64 64 12        -0.176       0.000      0.040
 C1   C2   CL3  C3 #4         63 64 12 64         0.200       0.000      0.040
 C3   C2   CL3  C1 #2         64 64 12 63        -0.198       0.000      0.040
 C2   C3   C4   CL4 #18       64 64 63 12        -0.311       0.000      0.040
 C2   C3   CL4  C4 #5         64 64 12 63         0.338       0.000      0.040
 C4   C3   CL4  C2 #3         63 64 12 64        -0.348       0.000      0.040
 S1   C4   C3   C5 #6         44 63 64  1         0.083       0.000      0.050
 S1   C4   C5   C3 #4         44 63  1 64        -0.092       0.000      0.050
 C3   C4   C5   S1 #1         64 63  1 44         0.100       0.000      0.050
 C5   C6   O1   O2 #10         1  3  6  7         2.773       0.024      0.141
 C5   C6   O2   O1 #8          1  3  7  6        -3.141       0.030      0.141
 O1   C6   O2   C5 #6          6  3  7  1         3.064       0.029      0.141
 C5   C8   O3   O4 #14         1  3  6  7         2.916       0.026      0.141
 C5   C8   O4   O3 #12         1  3  7  6        -3.334       0.034      0.141
 O3   C8   O4   C5 #6          6  3  7  1         3.229       0.032      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1767


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      C3       44  63  64  64     0      -0.090     0.000   0.000   7.000   0.000
 S1   C1 #2      C2 #3      CL3      44  63  64  12     0     179.695     0.000   0.000   7.000   0.000
 S1   C4 #5      C3 #4      C2       44  63  64  64     0       0.213     0.000   0.000   7.000   0.000
 S1   C4 #5      C3 #4      CL4      44  63  64  12     0    -179.409     0.001   0.000   7.000   0.000
 S1   C4 #5      C5 #6      C6       44  63   1   3     0     125.314     0.000   0.000   0.000   0.000
 S1   C4 #5      C5 #6      C8       44  63   1   3     0       0.291     0.000   0.000   0.000   0.000
 S1   C4 #5      C5 #6      CL1      44  63   1  12     0    -116.743     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #5      C3       63  44  63  64     0      -0.223     0.000   0.000   7.000   0.000
 C1   S1 #1      C4 #5      C5       63  44  63   1     0     179.875     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4       63  64  64  63     0      -0.084     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      CL4      63  64  64  12     0     179.548     0.000   0.000   7.000   0.000
 C2   C1 #2      S1 #1      C4       64  63  44  63     0       0.183     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C5       64  64  63   1     0    -179.894     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      CL2      64  64  63  12     0    -179.817     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      C6       64  63   1   3     0     -54.569     0.000   0.000   0.000   0.000
 C3   C4 #5      C5 #6      C8       64  63   1   3     0    -179.592     0.000   0.000   0.000   0.000
 C3   C4 #5      C5 #6      CL1      64  63   1  12     0      63.375     0.000   0.000   0.000   0.000
 C4   S1 #1      C1 #2      CL2      63  44  63  12     0     179.938     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      CL3      63  64  64  12     0    -179.872     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      O1       63   1   3   6     0     -31.337     0.248   0.000   0.400   0.300
 C4   C5 #6      C6 #7      O2       63   1   3   7     0     152.049     0.266   0.000   0.400   0.400
 C4   C5 #6      C8 #11     O3       63   1   3   6     0      92.433     0.568   0.000   0.400   0.300
 C4   C5 #6      C8 #11     O4       63   1   3   7     0     -83.984     0.534   0.000   0.400   0.400
 C5   C4 #5      C3 #4      CL4       1  63  64  12     0       0.485     0.001   0.000   7.000   0.000
 C5   C6 #7      O1 #8      C7        1   3   6   1     0    -178.952     0.002  -1.244   5.482   0.365
 C5   C8 #11     O3 #12     C9        1   3   6   1     0    -178.530     0.004  -1.244   5.482   0.365
 C6   C5 #6      C8 #11     O3        3   1   3   6     0     -33.730     0.244   0.000   0.400   0.300
 C6   C5 #6      C8 #11     O4        3   1   3   7     0     149.854     0.302   0.000   0.400   0.400
 C6   O1 #8      C7 #9      H1        3   6   1   5     0    -178.553     0.000   0.572   0.000  -0.304
 C6   O1 #8      C7 #9      H2        3   6   1   5     0     -60.079     0.429   0.572   0.000  -0.304
 C6   O1 #8      C7 #9      H3        3   6   1   5     0      62.977     0.414   0.572   0.000  -0.304
 O1   C6 #7      C5 #6      C8        6   3   1   3     0      95.262     0.587   0.000   0.400   0.300
 O1   C6 #7      C5 #6      CL1       6   3   1  12     0    -149.020     0.264   0.000   0.400   0.300
 C7   O1 #8      C6 #7      O2        1   6   3   7     0      -2.257    -0.239   0.682   7.184  -0.935
 O2   C6 #7      C5 #6      C8        7   3   1   3     0     -81.352     0.503   0.000   0.400   0.400
 O2   C6 #7      C5 #6      CL1       7   3   1  12     0      34.366     0.282   0.000   0.400   0.400
 C8   O3 #12     C9 #13     H4        3   6   1   5     0     -60.283     0.428   0.572   0.000  -0.304
 C8   O3 #12     C9 #13     H5        3   6   1   5     0      62.761     0.415   0.572   0.000  -0.304
 C8   O3 #12     C9 #13     H6        3   6   1   5     0    -178.790     0.000   0.572   0.000  -0.304
 O3   C8 #11     C5 #6      CL1       6   3   1  12     0    -150.141     0.248   0.000   0.400   0.300
 C9   O3 #12     C8 #11     O4        1   6   3   7     0      -2.002    -0.242   0.682   7.184  -0.935
 O4   C8 #11     C5 #6      CL1       7   3   1  12     0      33.442     0.286   0.000   0.400   0.400
 CL2  C1 #2      C2 #3      CL3      12  63  64  12     0      -0.032     0.000   0.000   7.000   0.000
 CL3  C2 #3      C3 #4      CL4      12  64  64  12     0      -0.240     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.5461


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.855    18.388    54.460   -36.073    19.923     5.544

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      C1 #2       3.970   -0.065    0.093   -0.158    6.015  4.075  0.067 
 C5 #6      C2 #3       3.852   -0.057    0.135   -0.192    4.647  4.075  0.067 
 C6 #7      S1 #1       3.960   -0.109    0.270   -0.379   -3.274  4.198  0.129 
 C6 #7      C2 #3       4.518   -0.052    0.019   -0.070    5.892  4.095  0.067 
 C6 #7      C3 #4       3.212    0.551    1.198   -0.647    6.189  4.095  0.067 
 O1 #8      S1 #1       3.884   -0.107    0.202   -0.310    2.903  4.057  0.117 
 O1 #8      C2 #3       4.213   -0.054    0.026   -0.080   -4.120  3.936  0.063 
 O1 #8      C3 #4       3.148    0.374    0.908   -0.534   -5.492  3.936  0.063 
 O1 #8      C4 #5       2.725    2.488    3.831   -1.344    5.402  3.936  0.063 
 C7 #9      C3 #4       4.332   -0.059    0.030   -0.089    2.610  4.075  0.067 
 C7 #9      C4 #5       4.124   -0.066    0.057   -0.123   -3.119  4.075  0.067 
 C7 #9      C5 #6       3.719   -0.057    0.139   -0.197   10.952  3.938  0.068 
 O2 #10     C3 #4       4.240   -0.051    0.022   -0.072   -5.426  3.916  0.061 
 O2 #10     C4 #5       3.671   -0.048    0.137   -0.186    5.341  3.916  0.061 
 O2 #10     C7 #9       2.643    2.165    3.434   -1.269  -14.761  3.747  0.067 
 C8 #11     S1 #1       3.033    3.208    5.327   -2.119   -4.259  4.198  0.129 
 C8 #11     C1 #2       4.573   -0.049    0.016   -0.065    7.764  4.095  0.067 
 C8 #11     C3 #4       3.907   -0.061    0.121   -0.182    5.102  4.095  0.067 
 C8 #11     O1 #8       3.259    0.077    0.441   -0.364  -21.327  3.799  0.067 
 C8 #11     C7 #9       4.484   -0.047    0.013   -0.060   13.514  3.961  0.068 
 C8 #11     O2 #10      3.205    0.107    0.489   -0.382  -28.744  3.776  0.066 
 O3 #12     S1 #1       3.539    0.063    0.631   -0.568    3.183  4.057  0.117 
 O3 #12     C4 #5       3.271    0.176    0.594   -0.418    4.515  3.936  0.063 
 O3 #12     C6 #7       2.682    2.167    3.440   -1.273  -25.835  3.799  0.067 
 O3 #12     O1 #8       3.012    0.134    0.585   -0.451   20.051  3.558  0.076 
 O3 #12     C7 #9       4.011   -0.060    0.031   -0.091   -9.845  3.771  0.068 
 O3 #12     O2 #10      3.340   -0.066    0.151   -0.217   24.010  3.526  0.076 
 C9 #13     S1 #1       4.385   -0.118    0.069   -0.187   -1.677  4.180  0.128 
 C9 #13     C4 #5       4.512   -0.050    0.018   -0.068   -2.853  4.075  0.067 
 C9 #13     C5 #6       3.715   -0.057    0.141   -0.198   10.965  3.938  0.068 
 C9 #13     C6 #7       4.075   -0.065    0.047   -0.112   14.853  3.961  0.068 
 O4 #14     S1 #1       3.421    0.197    0.861   -0.664    4.363  4.040  0.113 
 O4 #14     C4 #5       3.283    0.138    0.521   -0.383    5.963  3.916  0.061 
 O4 #14     C6 #7       3.637   -0.062    0.106   -0.168  -25.372  3.776  0.066 
 O4 #14     C9 #13      2.641    2.178    3.451   -1.273  -14.769  3.747  0.067 
 CL1 #15    S1 #1       4.043   -0.240    0.486   -0.726    1.412  4.240  0.266 
 CL1 #15    C1 #2       4.931   -0.073    0.014   -0.087   -3.171  4.142  0.136 
 CL1 #15    C2 #3       4.597   -0.103    0.035   -0.138   -2.549  4.142  0.136 
 CL1 #15    C3 #4       3.345    0.688    1.781   -1.094   -2.617  4.142  0.136 
 CL1 #15    O1 #8       3.892   -0.131    0.121   -0.252    7.879  3.866  0.132 
 CL1 #15    O2 #10      2.986    1.229    2.553   -1.323   13.561  3.845  0.128 
 CL1 #15    O3 #12      3.878   -0.132    0.127   -0.258    7.907  3.866  0.132 
 CL1 #15    O4 #14      2.962    1.386    2.780   -1.395   13.670  3.845  0.128 
 CL2 #16    C3 #4       3.989   -0.129    0.220   -0.349   -0.941  4.142  0.136 
 CL2 #16    C4 #5       4.147   -0.136    0.135   -0.271    1.030  4.142  0.136 
 CL3 #17    S1 #1       4.229   -0.266    0.275   -0.541    0.573  4.240  0.266 
 CL3 #17    C4 #5       3.997   -0.130    0.215   -0.345    1.060  4.142  0.136 
 CL3 #17    CL2 #16     3.415    0.692    2.474   -1.783    1.096  4.089  0.276 
 CL4 #18    S1 #1       4.244   -0.266    0.263   -0.529    0.571  4.240  0.266 
 CL4 #18    C1 #2       3.945   -0.122    0.253   -0.375   -1.258  4.142  0.136 
 CL4 #18    C5 #6       3.341    0.374    1.274   -0.900   -5.348  4.017  0.136 
 CL4 #18    C6 #7       3.345    0.412    1.339   -0.928   -7.928  4.038  0.136 
 CL4 #18    O1 #8       3.412    0.025    0.620   -0.594    5.073  3.866  0.132 
 CL4 #18    C7 #9       4.191   -0.127    0.079   -0.206   -2.697  4.017  0.136 
 CL4 #18    O2 #10      3.989   -0.122    0.080   -0.202    5.765  3.845  0.128 
 CL4 #18    C8 #11      4.850   -0.069    0.012   -0.082   -5.494  4.038  0.136 
 CL4 #18    CL1 #15     3.508    0.315    1.812   -1.496    3.329  4.089  0.276 
 CL4 #18    CL3 #17     3.313    1.307    3.474   -2.167    1.120  4.089  0.276 
 H1 #19     C6 #7       3.268   -0.007    0.103   -0.109    0.000  3.633  0.027 
 H2 #20     C6 #7       2.644    0.623    1.051   -0.428    0.000  3.633  0.027 
 H2 #20     O2 #10      2.635    0.200    0.499   -0.299    0.000  3.280  0.036 
 H2 #20     CL4 #18     3.877   -0.049    0.030   -0.079    0.000  3.713  0.053 
 H3 #21     C6 #7       2.664    0.569    0.978   -0.408    0.000  3.633  0.027 
 H3 #21     O2 #10      2.646    0.186    0.478   -0.292    0.000  3.280  0.036 
 H4 #22     C8 #11      2.646    0.617    1.043   -0.426    0.000  3.633  0.027 
 H4 #22     O4 #14      2.635    0.200    0.499   -0.299    0.000  3.280  0.036 
 H5 #23     S1 #1       4.039   -0.043    0.031   -0.074    0.000  3.929  0.044 
 H5 #23     C8 #11      2.663    0.572    0.982   -0.410    0.000  3.633  0.027 
 H5 #23     O4 #14      2.643    0.189    0.483   -0.294    0.000  3.280  0.036 
 H6 #24     C8 #11      3.268   -0.007    0.103   -0.110    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEKMON

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6         3    C7 #7         1    C8 #8         1
 C9 #9         1    N1 #10       58    N2 #11       40    O1 #12        7
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5    H12 #24       5
 H13 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       C=ON   C7 #7       CR     C8 #8       CR  
 C9 #9       CR     N1 #10      NPD+   N2 #11      NC=C   O1 #12      O=CN
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC     H12 #24     HC  
 H13 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.211    C2 #2     -0.150    C3 #3      0.100    C4 #4     -0.150
 C5 #5      0.211    C6 #6      0.902    C7 #7      0.061    C8 #8      0.369
 C9 #9      0.369    N1 #10    -0.115    N2 #11    -0.838    O1 #12    -0.570
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N1 #10     1.000    N2 #11     0.000    O1 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.23453
 
 Bond Stretching          2.43245
 Angle Bending           11.05580
 Out-of-Plane Bending    -0.10554
 Stretch-Bend             0.36861
 Bond Torsion
     Rotatable Bonds      2.96241
     Ring Bonds           0.02007
     Total Torsion        2.98248
 Nonbonded
     vdW Repulsion       59.48830
     vdW Attraction     -26.91104
     Net vdW             32.57725
 Electrostatic          -21.07654
 
     RMS gradient =  8.99E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.394    1.374    0.020     0.154     5.573
 C1 #1      N1 #10        37   58     0      1.357    1.326    0.031     0.476     7.432
 C1 #1      H1 #13        37    5     0      1.089    1.084    0.005     0.009     5.306
 C2 #2      C3 #3         37   37     0      1.395    1.374    0.021     0.172     5.573
 C2 #2      H2 #14        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #3      C4 #4         37   37     0      1.396    1.374    0.022     0.184     5.573
 C3 #3      N2 #11        37   40     0      1.388    1.398   -0.010     0.047     6.168
 C4 #4      C5 #5         37   37     0      1.396    1.374    0.022     0.183     5.573
 C4 #4      H3 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #5      N1 #10        37   58     0      1.353    1.326    0.027     0.365     7.432
 C5 #5      H4 #16        37    5     0      1.085    1.084    0.001     0.001     5.306
 C6 #6      C7 #7          3    1     0      1.497    1.492    0.005     0.009     4.190
 C6 #6      N1 #10         3   58     1      1.448    1.409    0.039     0.520     5.163
 C6 #6      O1 #12         3    7     0      1.222    1.222    0.000     0.000    12.950
 C7 #7      H5 #17         1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #7      H6 #18         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #7      H7 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #8      N2 #11         1   40     0      1.467    1.446    0.021     0.143     4.922
 C8 #8      H8 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      H9 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #8      H10 #22        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      N2 #11         1   40     0      1.467    1.446    0.021     0.149     4.922
 C9 #9      H11 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #9      H12 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #9      H13 #25        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.4325


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    37   37   58    0     121.679    120.052      1.627      0.058      1.014
 C2   C1 #1      H1    37   37    5    0     120.289    120.571     -0.282      0.001      0.563
 N1   C1 #1      H1    58   37    5    0     118.031    113.316      4.715      0.329      0.699
 C1   C2 #2      C3    37   37   37    0     121.654    119.977      1.677      0.041      0.669
 C1   C2 #2      H2    37   37    5    0     117.118    120.571     -3.453      0.151      0.563
 C3   C2 #2      H2    37   37    5    0     121.228    120.571      0.657      0.005      0.563
 C2   C3 #3      C4    37   37   37    0     115.197    119.977     -4.780      0.346      0.669
 C2   C3 #3      N2    37   37   40    0     122.441    121.633      0.808      0.015      1.045
 C4   C3 #3      N2    37   37   40    0     122.333    121.633      0.700      0.011      1.045
 C3   C4 #4      C5    37   37   37    0     121.826    119.977      1.849      0.050      0.669
 C3   C4 #4      H3    37   37    5    0     120.912    120.571      0.341      0.001      0.563
 C5   C4 #4      H3    37   37    5    0     117.260    120.571     -3.311      0.138      0.563
 C4   C5 #5      N1    37   37   58    0     121.492    120.052      1.440      0.046      1.014
 C4   C5 #5      H4    37   37    5    0     119.331    120.571     -1.240      0.019      0.563
 N1   C5 #5      H4    58   37    5    0     119.177    113.316      5.861      0.505      0.699
 C7   C6 #6      N1     1    3   58    1     117.416    108.129      9.287      2.055      1.162
 C7   C6 #6      O1     1    3    7    0     124.313    124.410     -0.097      0.000      0.938
 N1   C6 #6      O1    58    3    7    1     118.271    117.081      1.190      0.041      1.323
 C6   C7 #7      H5     3    1    5    0     108.944    108.385      0.559      0.004      0.650
 C6   C7 #7      H6     3    1    5    0     110.355    108.385      1.970      0.055      0.650
 C6   C7 #7      H7     3    1    5    0     110.357    108.385      1.972      0.055      0.650
 H5   C7 #7      H6     5    1    5    0     108.001    108.836     -0.835      0.008      0.516
 H5   C7 #7      H7     5    1    5    0     107.993    108.836     -0.843      0.008      0.516
 H6   C7 #7      H7     5    1    5    0     111.105    108.836      2.269      0.057      0.516
 N2   C8 #8      H8    40    1    5    0     110.983    109.870      1.113      0.019      0.719
 N2   C8 #8      H9    40    1    5    0     110.735    109.870      0.865      0.012      0.719
 N2   C8 #8      H10   40    1    5    0     111.703    109.870      1.833      0.052      0.719
 H8   C8 #8      H9     5    1    5    0     109.553    108.836      0.717      0.006      0.516
 H8   C8 #8      H10    5    1    5    0     106.124    108.836     -2.712      0.085      0.516
 H9   C8 #8      H10    5    1    5    0     107.579    108.836     -1.257      0.018      0.516
 N2   C9 #9      H11   40    1    5    0     110.725    109.870      0.855      0.011      0.719
 N2   C9 #9      H12   40    1    5    0     111.028    109.870      1.158      0.021      0.719
 N2   C9 #9      H13   40    1    5    0     111.628    109.870      1.758      0.048      0.719
 H11  C9 #9      H12    5    1    5    0     109.582    108.836      0.746      0.006      0.516
 H11  C9 #9      H13    5    1    5    0     107.647    108.836     -1.188      0.016      0.516
 H12  C9 #9      H13    5    1    5    0     106.066    108.836     -2.770      0.088      0.516
 C1   N1 #10     C5    37   58   37    0     118.149    122.710     -4.561      0.469      0.996
 C1   N1 #10     C6    37   58    3    1     118.358    121.506     -3.148      0.218      0.983
 C5   N1 #10     C6    37   58    3    1     123.492    121.506      1.986      0.084      0.983
 C3   N2 #11     C8    37   40    1    0     120.647    107.349     13.298      2.936      0.835
 C3   N2 #11     C9    37   40    1    0     120.590    107.349     13.241      2.913      0.835
 C8   N2 #11     C9     1   40    1    0     115.227    113.703      1.524      0.054      1.064

     TOTAL ANGLE STRAIN ENERGY =    11.0558


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1    37   37   58    0     121.679      1.627      0.020      0.025      0.300
 N1   C1 #1      C2    58   37   37    0     121.679      1.627      0.031      0.038      0.300
 C2   C1 #1      H1    37   37    5    0     120.289     -0.282      0.020     -0.004      0.250
 H1   C1 #1      C2     5   37   37    0     120.289     -0.282      0.005     -0.001      0.279
 N1   C1 #1      H1    58   37    5    0     118.031      4.715      0.031      0.109      0.300
 H1   C1 #1      N1     5   37   58    0     118.031      4.715      0.005      0.006      0.100
 C1   C2 #2      C3    37   37   37    0     121.654      1.677      0.020     -0.035     -0.411
 C3   C2 #2      C1    37   37   37    0     121.654      1.677      0.021     -0.037     -0.411
 C1   C2 #2      H2    37   37    5    0     117.118     -3.453      0.020     -0.043      0.250
 H2   C2 #2      C1     5   37   37    0     117.118     -3.453      0.003     -0.008      0.279
 C3   C2 #2      H2    37   37    5    0     121.228      0.657      0.021      0.009      0.250
 H2   C2 #2      C3     5   37   37    0     121.228      0.657      0.003      0.002      0.279
 C2   C3 #3      C4    37   37   37    0     115.197     -4.780      0.021      0.104     -0.411
 C4   C3 #3      C2    37   37   37    0     115.197     -4.780      0.022      0.108     -0.411
 C2   C3 #3      N2    37   37   40    0     122.441      0.808      0.021      0.018      0.429
 N2   C3 #3      C2    40   37   37    0     122.441      0.808     -0.010     -0.019      0.901
 C4   C3 #3      N2    37   37   40    0     122.333      0.700      0.022      0.017      0.429
 N2   C3 #3      C4    40   37   37    0     122.333      0.700     -0.010     -0.016      0.901
 C3   C4 #4      C5    37   37   37    0     121.826      1.849      0.022     -0.042     -0.411
 C5   C4 #4      C3    37   37   37    0     121.826      1.849      0.022     -0.042     -0.411
 C3   C4 #4      H3    37   37    5    0     120.912      0.341      0.022      0.005      0.250
 H3   C4 #4      C3     5   37   37    0     120.912      0.341      0.004      0.001      0.279
 C5   C4 #4      H3    37   37    5    0     117.260     -3.311      0.022     -0.045      0.250
 H3   C4 #4      C5     5   37   37    0     117.260     -3.311      0.004     -0.008      0.279
 C4   C5 #5      N1    37   37   58    0     121.492      1.440      0.022      0.024      0.300
 N1   C5 #5      C4    58   37   37    0     121.492      1.440      0.027      0.029      0.300
 C4   C5 #5      H4    37   37    5    0     119.331     -1.240      0.022     -0.017      0.250
 H4   C5 #5      C4     5   37   37    0     119.331     -1.240      0.001     -0.001      0.279
 N1   C5 #5      H4    58   37    5    0     119.177      5.861      0.027      0.118      0.300
 H4   C5 #5      N1     5   37   58    0     119.177      5.861      0.001      0.002      0.100
 C7   C6 #6      N1     1    3   58    2     117.416      9.287      0.005      0.038      0.300
 N1   C6 #6      C7    58    3    1    2     117.416      9.287      0.039      0.272      0.300
 C7   C6 #6      O1     1    3    7    0     124.313     -0.097      0.005      0.000      0.154
 O1   C6 #6      C7     7    3    1    0     124.313     -0.097      0.000      0.000      0.856
 N1   C6 #6      O1    58    3    7    2     118.271      1.190      0.039      0.035      0.300
 O1   C6 #6      N1     7    3   58    2     118.271      1.190      0.000      0.000      0.300
 C6   C7 #7      H5     3    1    5    0     108.944      0.559      0.005      0.001      0.157
 H5   C7 #7      C6     5    1    3    0     108.944      0.559      0.001      0.000      0.115
 C6   C7 #7      H6     3    1    5    0     110.355      1.970      0.005      0.004      0.157
 H6   C7 #7      C6     5    1    3    0     110.355      1.970      0.000      0.000      0.115
 C6   C7 #7      H7     3    1    5    0     110.357      1.972      0.005      0.004      0.157
 H7   C7 #7      C6     5    1    3    0     110.357      1.972      0.000      0.000      0.115
 H5   C7 #7      H6     5    1    5    0     108.001     -0.835      0.001      0.000      0.115
 H6   C7 #7      H5     5    1    5    0     108.001     -0.835      0.000      0.000      0.115
 H5   C7 #7      H7     5    1    5    0     107.993     -0.843      0.001      0.000      0.115
 H7   C7 #7      H5     5    1    5    0     107.993     -0.843      0.000      0.000      0.115
 H6   C7 #7      H7     5    1    5    0     111.105      2.269      0.000      0.000      0.115
 H7   C7 #7      H6     5    1    5    0     111.105      2.269      0.000      0.000      0.115
 N2   C8 #8      H8    40    1    5    0     110.983      1.113      0.021      0.019      0.335
 H8   C8 #8      N2     5    1   40    0     110.983      1.113      0.002      0.000      0.023
 N2   C8 #8      H9    40    1    5    0     110.735      0.865      0.021      0.015      0.335
 H9   C8 #8      N2     5    1   40    0     110.735      0.865      0.002      0.000      0.023
 N2   C8 #8      H10   40    1    5    0     111.703      1.833      0.021      0.032      0.335
 H10  C8 #8      N2     5    1   40    0     111.703      1.833      0.003      0.000      0.023
 H8   C8 #8      H9     5    1    5    0     109.553      0.717      0.002      0.000      0.115
 H9   C8 #8      H8     5    1    5    0     109.553      0.717      0.002      0.001      0.115
 H8   C8 #8      H10    5    1    5    0     106.124     -2.712      0.002     -0.002      0.115
 H10  C8 #8      H8     5    1    5    0     106.124     -2.712      0.003     -0.002      0.115
 H9   C8 #8      H10    5    1    5    0     107.579     -1.257      0.002     -0.001      0.115
 H10  C8 #8      H9     5    1    5    0     107.579     -1.257      0.003     -0.001      0.115
 N2   C9 #9      H11   40    1    5    0     110.725      0.855      0.021      0.015      0.335
 H11  C9 #9      N2     5    1   40    0     110.725      0.855      0.002      0.000      0.023
 N2   C9 #9      H12   40    1    5    0     111.028      1.158      0.021      0.020      0.335
 H12  C9 #9      N2     5    1   40    0     111.028      1.158      0.002      0.000      0.023
 N2   C9 #9      H13   40    1    5    0     111.628      1.758      0.021      0.031      0.335
 H13  C9 #9      N2     5    1   40    0     111.628      1.758      0.003      0.000      0.023
 H11  C9 #9      H12    5    1    5    0     109.582      0.746      0.002      0.001      0.115
 H12  C9 #9      H11    5    1    5    0     109.582      0.746      0.002      0.000      0.115
 H11  C9 #9      H13    5    1    5    0     107.647     -1.188      0.002     -0.001      0.115
 H13  C9 #9      H11    5    1    5    0     107.647     -1.188      0.003     -0.001      0.115
 H12  C9 #9      H13    5    1    5    0     106.066     -2.770      0.002     -0.002      0.115
 H13  C9 #9      H12    5    1    5    0     106.066     -2.770      0.003     -0.002      0.115
 C1   N1 #10     C5    37   58   37    0     118.149     -4.561      0.031     -0.106      0.300
 C5   N1 #10     C1    37   58   37    0     118.149     -4.561      0.027     -0.092      0.300
 C1   N1 #10     C6    37   58    3    1     118.358     -3.148      0.031     -0.073      0.300
 C6   N1 #10     C1     3   58   37    1     118.358     -3.148      0.039     -0.092      0.300
 C5   N1 #10     C6    37   58    3    1     123.492      1.986      0.027      0.040      0.300
 C6   N1 #10     C5     3   58   37    1     123.492      1.986      0.039      0.058      0.300
 C3   N2 #11     C8    37   40    1    0     120.647     13.298     -0.010     -0.200      0.590
 C8   N2 #11     C3     1   40   37    0     120.647     13.298      0.021      0.105      0.153
 C3   N2 #11     C9    37   40    1    0     120.590     13.241     -0.010     -0.199      0.590
 C9   N2 #11     C3     1   40   37    0     120.590     13.241      0.021      0.107      0.153
 C8   N2 #11     C9     1   40    1    0     115.227      1.524      0.021      0.024      0.300
 C9   N2 #11     C8     1   40    1    0     115.227      1.524      0.021      0.024      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3686


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   H1 #13        37 37 58  5        -0.196       0.000      0.035
 C2   C1   H1   N1 #10        37 37  5 58         0.193       0.000      0.035
 N1   C1   H1   C2 #2         58 37  5 37        -0.189       0.000      0.035
 C1   C2   C3   H2 #14        37 37 37  5         0.191       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37        -0.183       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37         0.190       0.000      0.015
 C2   C3   C4   N2 #11        37 37 37 40         1.625       0.003      0.046
 C2   C3   N2   C4 #4         37 37 40 37        -1.742       0.003      0.046
 C4   C3   N2   C2 #2         37 37 40 37         1.740       0.003      0.046
 C3   C4   C5   H3 #15        37 37 37  5         0.390       0.000      0.015
 C3   C4   H3   C5 #5         37 37  5 37        -0.386       0.000      0.015
 C5   C4   H3   C3 #3         37 37  5 37         0.372       0.000      0.015
 C4   C5   N1   H4 #16        37 37 58  5         0.185       0.000      0.035
 C4   C5   H4   N1 #10        37 37  5 58        -0.181       0.000      0.035
 N1   C5   H4   C4 #4         58 37  5 37         0.180       0.000      0.035
 C7   C6   N1   O1 #12         1  3 58  7         0.000       0.000      0.129
 C7   C6   O1   N1 #10         1  3  7 58         0.000       0.000      0.129
 N1   C6   O1   C7 #7         58  3  7  1         0.000       0.000      0.129
 C1   N1   C5   C6 #6         37 58 37  3        -0.142       0.000      0.025
 C1   N1   C6   C5 #5         37 58  3 37         0.142       0.000      0.025
 C5   N1   C6   C1 #1         37 58  3 37        -0.150       0.000      0.025
 C3   N2   C8   C9 #9         37 40  1  1       -18.997      -0.040     -0.005
 C3   N2   C9   C8 #8         37 40  1  1        18.985      -0.040     -0.005
 C8   N2   C9   C3 #3          1 40  1 37       -18.033      -0.036     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1055


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0      -0.573     0.001   0.000   7.000   0.000
 C1   C2 #2      C3 #3      N2       37  37  37  40     0    -178.648     0.004   0.000   7.000   0.000
 C1   N1 #10     C5 #5      C4       37  58  37  37     0      -0.146     0.000   0.000   6.000   0.000
 C1   N1 #10     C5 #5      H4       37  58  37   5     0     179.643     0.000   0.000   6.000   0.000
 C1   N1 #10     C6 #6      C7       37  58   3   1     1    -179.716     0.000   0.000   4.800   0.000
 C1   N1 #10     C6 #6      O1       37  58   3   7     1       0.337     0.000   0.000   4.800   0.000
 C2   C1 #1      N1 #10     C5       37  37  58  37     0       0.095     0.000   0.000   6.000   0.000
 C2   C1 #1      N1 #10     C6       37  37  58   3     0     179.934     0.000   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.524     0.001   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H3       37  37  37   5     0    -179.022     0.002   0.000   7.000   0.000
 C2   C3 #3      N2 #11     C8       37  37  40   1     0    -168.548     0.203   0.000   4.336   0.370
 C2   C3 #3      N2 #11     C9       37  37  40   1     0     -10.766     0.493   0.000   4.336   0.370
 C3   C2 #2      C1 #1      N1       37  37  37  58     0       0.285     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      H1       37  37  37   5     0    -179.943     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      N1       37  37  37  58     0      -0.180     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H4       37  37  37   5     0    -179.968     0.000   0.000   7.000   0.000
 C3   N2 #11     C8 #8      H8       37  40   1   5     0     -61.299     0.000   0.000   0.000   0.329
 C3   N2 #11     C8 #8      H9       37  40   1   5     0      60.602     0.000   0.000   0.000   0.329
 C3   N2 #11     C8 #8      H10      37  40   1   5     0    -179.514     0.000   0.000   0.000   0.329
 C3   N2 #11     C9 #9      H11      37  40   1   5     0     -62.424     0.001   0.000   0.000   0.329
 C3   N2 #11     C9 #9      H12      37  40   1   5     0      59.539     0.000   0.000   0.000   0.329
 C3   N2 #11     C9 #9      H13      37  40   1   5     0     177.662     0.001   0.000   0.000   0.329
 C4   C3 #3      C2 #2      H2       37  37  37   5     0     179.203     0.001   0.000   7.000   0.000
 C4   C3 #3      N2 #11     C8       37  37  40   1     0      13.514     0.562   0.000   4.336   0.370
 C4   C3 #3      N2 #11     C9       37  37  40   1     0     171.296     0.118   0.000   4.336   0.370
 C4   C5 #5      N1 #10     C6       37  37  58   3     0    -179.976     0.000   0.000   6.000   0.000
 C5   C4 #4      C3 #3      N2       37  37  37  40     0     178.600     0.004   0.000   7.000   0.000
 C5   N1 #10     C1 #1      H1       37  58  37   5     0    -179.683     0.000   0.000   6.000   0.000
 C5   N1 #10     C6 #6      C7       37  58   3   1     1       0.114     0.000   0.000   4.800   0.000
 C5   N1 #10     C6 #6      O1       37  58   3   7     1    -179.833     0.000   0.000   4.800   0.000
 C6   N1 #10     C1 #1      H1        3  58  37   5     0       0.156     0.000   0.000   6.000   0.000
 C6   N1 #10     C5 #5      H4        3  58  37   5     0      -0.188     0.000   0.000   6.000   0.000
 C8   N2 #11     C9 #9      H11       1  40   1   5     0      96.500     0.167   0.000   0.000   0.250
 C8   N2 #11     C9 #9      H12       1  40   1   5     0    -141.538     0.179   0.000   0.000   0.250
 C8   N2 #11     C9 #9      H13       1  40   1   5     0     -23.415     0.167   0.000   0.000   0.250
 C9   N2 #11     C8 #8      H8        1  40   1   5     0     139.790     0.189   0.000   0.000   0.250
 C9   N2 #11     C8 #8      H9        1  40   1   5     0     -98.308     0.178   0.000   0.000   0.250
 C9   N2 #11     C8 #8      H10       1  40   1   5     0      21.576     0.178   0.000   0.000   0.250
 N1   C1 #1      C2 #2      H2       58  37  37   5     0    -179.501     0.001   0.000   7.000   0.000
 N1   C5 #5      C4 #4      H3       58  37  37   5     0     179.382     0.001   0.000   7.000   0.000
 N1   C6 #6      C7 #7      H5       58   3   1   5     2     179.949     0.000   0.000   0.500   0.350
 N1   C6 #6      C7 #7      H6       58   3   1   5     2     -61.638     0.388   0.000   0.500   0.350
 N1   C6 #6      C7 #7      H7       58   3   1   5     2      61.544     0.387   0.000   0.500   0.350
 N2   C3 #3      C2 #2      H2       40  37  37   5     0       1.129     0.003   0.000   7.000   0.000
 N2   C3 #3      C4 #4      H3       40  37  37   5     0      -0.946     0.002   0.000   7.000   0.000
 O1   C6 #6      C7 #7      H5        7   3   1   5     0      -0.108     0.967   0.659  -1.407   0.308
 O1   C6 #6      C7 #7      H6        7   3   1   5     0     118.306    -0.610   0.659  -1.407   0.308
 O1   C6 #6      C7 #7      H7        7   3   1   5     0    -118.513    -0.607   0.659  -1.407   0.308
 H1   C1 #1      C2 #2      H2        5  37  37   5     0       0.272     0.000   0.000   7.000   0.000
 H3   C4 #4      C5 #5      H4        5  37  37   5     0      -0.406     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.9825


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    14.463    32.577    59.488   -26.911   -21.077     2.962

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.722    5.080    7.268   -2.188   -2.844  4.193  0.068 
 C5 #5      C2 #2       2.727    4.995    7.158   -2.163   -2.838  4.193  0.068 
 C6 #6      C2 #2       3.710   -0.025    0.230   -0.255   -8.962  4.095  0.067 
 C6 #6      C3 #3       4.286   -0.062    0.037   -0.099    6.908  4.095  0.067 
 C6 #6      C4 #4       3.748   -0.036    0.203   -0.238   -8.872  4.095  0.067 
 C7 #7      C1 #1       3.756   -0.041    0.185   -0.227    0.842  4.075  0.067 
 C7 #7      C4 #4       4.286   -0.061    0.035   -0.096   -0.701  4.075  0.067 
 C7 #7      C5 #5       2.891    2.031    3.253   -1.223    1.090  4.075  0.067 
 C8 #8      C2 #2       3.769   -0.044    0.177   -0.221   -3.610  4.075  0.067 
 C8 #8      C4 #4       2.897    1.980    3.185   -1.205   -4.678  4.075  0.067 
 C8 #8      C5 #5       4.290   -0.061    0.034   -0.095    5.959  4.075  0.067 
 C9 #9      C1 #1       4.285   -0.061    0.035   -0.096    5.965  4.075  0.067 
 C9 #9      C2 #2       2.893    2.014    3.230   -1.217   -4.685  4.075  0.067 
 C9 #9      C4 #4       3.772   -0.045    0.175   -0.220   -3.607  4.075  0.067 
 N1 #10     C3 #3       2.839    1.819    2.951   -1.131   -0.991  3.975  0.064 
 N2 #11     C1 #1       3.715   -0.037    0.203   -0.240  -11.699  4.055  0.068 
 N2 #11     C5 #5       3.718   -0.038    0.201   -0.239  -11.690  4.055  0.068 
 N2 #11     N1 #10      4.226   -0.052    0.017   -0.070    7.485  3.791  0.071 
 O1 #12     C1 #1       2.674    2.795    4.221   -1.426  -10.997  3.916  0.061 
 O1 #12     C2 #2       4.068   -0.058    0.037   -0.095    6.895  3.916  0.061 
 O1 #12     C5 #5       3.543   -0.021    0.212   -0.234   -8.337  3.916  0.061 
 H1 #13     C3 #3       3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H1 #13     C4 #4       3.811   -0.025    0.023   -0.048   -1.935  3.793  0.025 
 H1 #13     C5 #5       3.305    0.014    0.135   -0.120    2.350  3.793  0.025 
 H1 #13     C6 #6       2.575    0.846    1.353   -0.507   12.836  3.633  0.027 
 H1 #13     O1 #12      2.308    1.207    1.907   -0.700  -12.040  3.280  0.036 
 H2 #14     C4 #4       3.366    0.001    0.108   -0.107   -1.641  3.793  0.025 
 H2 #14     C5 #5       3.812   -0.025    0.023   -0.048    2.721  3.793  0.025 
 H2 #14     C9 #9       2.577    0.771    1.258   -0.486    6.999  3.599  0.028 
 H2 #14     N1 #10      3.358   -0.033    0.040   -0.072   -1.261  3.409  0.033 
 H2 #14     N2 #11      2.714    0.375    0.722   -0.347  -11.328  3.563  0.030 
 H2 #14     H1 #13      2.439    0.078    0.234   -0.155    2.251  2.970  0.022 
 H3 #15     C1 #1       3.808   -0.025    0.023   -0.048    2.725  3.793  0.025 
 H3 #15     C2 #2       3.364    0.002    0.109   -0.107   -1.642  3.793  0.025 
 H3 #15     C8 #8       2.580    0.762    1.244   -0.483    6.991  3.599  0.028 
 H3 #15     N1 #10      3.355   -0.033    0.040   -0.073   -1.262  3.409  0.033 
 H3 #15     N2 #11      2.708    0.388    0.740   -0.352  -11.356  3.563  0.030 
 H4 #16     C1 #1       3.310    0.013    0.132   -0.119    2.346  3.793  0.025 
 H4 #16     C2 #2       3.812   -0.025    0.023   -0.048   -1.934  3.793  0.025 
 H4 #16     C3 #3       3.412   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H4 #16     C6 #6       2.694    0.496    0.877   -0.381   12.282  3.633  0.027 
 H4 #16     C7 #7       2.505    1.057    1.640   -0.583    1.189  3.599  0.028 
 H4 #16     H3 #15      2.426    0.087    0.248   -0.161    2.263  2.970  0.022 
 H5 #17     C5 #5       3.967   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #17     N1 #10      3.425   -0.033    0.031   -0.064    0.000  3.409  0.033 
 H5 #17     O1 #12      2.542    0.357    0.735   -0.378    0.000  3.280  0.036 
 H6 #18     C5 #5       2.879    0.325    0.618   -0.293    0.000  3.793  0.025 
 H6 #18     N1 #10      2.815    0.106    0.334   -0.228    0.000  3.409  0.033 
 H6 #18     O1 #12      3.104   -0.031    0.073   -0.104    0.000  3.280  0.036 
 H6 #18     H4 #16      2.320    0.189    0.403   -0.214    0.000  2.970  0.022 
 H7 #19     C5 #5       2.879    0.325    0.618   -0.293    0.000  3.793  0.025 
 H7 #19     N1 #10      2.814    0.107    0.335   -0.228    0.000  3.409  0.033 
 H7 #19     O1 #12      3.105   -0.031    0.072   -0.103    0.000  3.280  0.036 
 H7 #19     H4 #16      2.319    0.190    0.404   -0.215    0.000  2.970  0.022 
 H8 #20     C3 #3       2.808    0.453    0.797   -0.344    0.000  3.793  0.025 
 H8 #20     C4 #4       2.820    0.429    0.763   -0.335    0.000  3.793  0.025 
 H8 #20     C9 #9       3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H8 #20     H3 #15      2.222    0.347    0.630   -0.282    0.000  2.970  0.022 
 H9 #21     C2 #2       4.060   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H9 #21     C3 #3       2.799    0.470    0.821   -0.351    0.000  3.793  0.025 
 H9 #21     C4 #4       2.978    0.199    0.435   -0.236    0.000  3.793  0.025 
 H9 #21     C9 #9       3.058    0.044    0.206   -0.162    0.000  3.599  0.028 
 H9 #21     H3 #15      2.573    0.017    0.127   -0.110    0.000  2.970  0.022 
 H10 #22    C3 #3       3.398   -0.004    0.097   -0.101    0.000  3.793  0.025 
 H10 #22    C4 #4       3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H10 #22    C9 #9       2.553    0.856    1.372   -0.516    0.000  3.599  0.028 
 H11 #23    C2 #2       2.979    0.198    0.433   -0.235    0.000  3.793  0.025 
 H11 #23    C3 #3       2.811    0.446    0.788   -0.342    0.000  3.793  0.025 
 H11 #23    C8 #8       3.044    0.051    0.217   -0.167    0.000  3.599  0.028 
 H11 #23    H2 #14      2.558    0.021    0.136   -0.114    0.000  2.970  0.022 
 H12 #24    C2 #2       2.809    0.450    0.794   -0.343    0.000  3.793  0.025 
 H12 #24    C3 #3       2.796    0.477    0.830   -0.353    0.000  3.793  0.025 
 H12 #24    C8 #8       3.332   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H12 #24    H2 #14      2.225    0.340    0.619   -0.279    0.000  2.970  0.022 
 H13 #25    C2 #2       3.969   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H13 #25    C3 #3       3.397   -0.004    0.097   -0.101    0.000  3.793  0.025 
 H13 #25    C8 #8       2.559    0.837    1.345   -0.509    0.000  3.599  0.028 
 H13 #25    H10 #22     2.153    0.513    0.859   -0.345    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VENYUI

 RING  1 HAS   4 SUBRINGS
  SUBRING           2 IS A 3-MEMBERED RING
  SUBRING           4 IS A 3-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2        22    C3 #3        22    C4 #4         2
 C5 #5         2    C6 #6         2    C7 #7         2    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 H6 #13        5    C6F #14       2    C1F #15      22    H4F #16       5
 C3F #17      22    C2F #18      22    C7F #19       2    H1F #20       5
 H3F #21       5    H2F #22       5    H5F #23       5    H6F #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR3R   C3 #3       CR3R   C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    C7 #7       C=C    H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 H6 #13      HC     C6F #14     C=C    C1F #15     CR3R   H4F #16     HC  
 C3F #17     CR3R   C2F #18     CR3R   C7F #19     C=C    H1F #20     HC  
 H3F #21     HC     H2F #22     HC     H5F #23     HC     H6F #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.060    C2 #2     -0.060    C3 #3     -0.060    C4 #4     -0.080
 C5 #5     -0.300    C6 #6     -0.080    C7 #7     -0.300    H1 #8      0.100
 H2 #9      0.100    H3 #10     0.100    H4 #11     0.150    H5 #12     0.150
 H6 #13     0.150    C6F #14   -0.080    C1F #15   -0.060    H4F #16    0.150
 C3F #17   -0.060    C2F #18   -0.060    C7F #19   -0.300    H1F #20    0.100
 H3F #21    0.100    H2F #22    0.100    H5F #23    0.150    H6F #24    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    C6F #14    0.000    C1F #15    0.000    H4F #16    0.000
 C3F #17    0.000    C2F #18    0.000    C7F #19    0.000    H1F #20    0.000
 H3F #21    0.000    H2F #22    0.000    H5F #23    0.000    H6F #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     29.55129
 
 Bond Stretching          4.44281
 Angle Bending            5.27030
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.79229
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           9.66795
     Total Torsion        9.66795
 Nonbonded
     vdW Repulsion       44.67601
     vdW Attraction     -23.59265
     Net vdW             21.08336
 Electrostatic           -8.12084
 
     RMS gradient =  3.45E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22   22     0      1.518    1.499    0.019     0.097     3.969
 C1 #1      C3 #3         22   22     0      1.518    1.499    0.019     0.097     3.969
 C1 #1      C4 #4         22    2     0      1.491    1.448    0.043     0.595     4.926
 C1 #1      H1 #8         22    5     0      1.085    1.082    0.003     0.003     5.191
 C2 #2      C3 #3         22   22     0      1.518    1.499    0.019     0.097     3.969
 C2 #2      C6 #6         22    2     0      1.491    1.448    0.043     0.595     4.926
 C2 #2      H2 #9         22    5     0      1.085    1.082    0.003     0.003     5.191
 C3 #3      H3 #10        22    5     0      1.085    1.082    0.003     0.003     5.191
 C3 #3      C6F #14       22    2     0      1.491    1.448    0.043     0.595     4.926
 C4 #4      C5 #5          2    2     0      1.344    1.333    0.011     0.088     9.505
 C4 #4      C1F #15        2   22     0      1.491    1.448    0.043     0.595     4.926
 C5 #5      H4 #11         2    5     0      1.085    1.083    0.002     0.001     5.170
 C5 #5      H4F #16        2    5     0      1.085    1.083    0.002     0.001     5.170
 C6 #6      C7 #7          2    2     0      1.344    1.333    0.011     0.088     9.505
 C6 #6      C3F #17        2   22     0      1.491    1.448    0.043     0.595     4.926
 C7 #7      H5 #12         2    5     0      1.085    1.083    0.002     0.001     5.170
 C7 #7      H6 #13         2    5     0      1.085    1.083    0.002     0.001     5.170
 C6F #14    C2F #18        2   22     0      1.491    1.448    0.043     0.595     4.926
 C6F #14    C7F #19        2    2     0      1.344    1.333    0.011     0.088     9.505
 C1F #15    C3F #17       22   22     0      1.518    1.499    0.019     0.097     3.969
 C1F #15    C2F #18       22   22     0      1.518    1.499    0.019     0.097     3.969
 C1F #15    H1F #20       22    5     0      1.085    1.082    0.003     0.003     5.191
 C3F #17    C2F #18       22   22     0      1.518    1.499    0.019     0.097     3.969
 C3F #17    H3F #21       22    5     0      1.085    1.082    0.003     0.003     5.191
 C2F #18    H2F #22       22    5     0      1.085    1.082    0.003     0.003     5.191
 C7F #19    H5F #23        2    5     0      1.085    1.083    0.002     0.001     5.170
 C7F #19    H6F #24        2    5     0      1.085    1.083    0.002     0.001     5.170

      TOTAL BOND STRAIN ENERGY =     4.4428


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22   22   22    3      60.000     60.000      0.000      0.000      0.171
 C2   C1 #1      C4    22   22    2    0     117.722    118.260     -0.538      0.006      0.880
 C2   C1 #1      H1    22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C3   C1 #1      C4    22   22    2    0     117.721    118.260     -0.539      0.006      0.880
 C3   C1 #1      H1    22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C4   C1 #1      H1     2   22    5    0     115.870    115.869      0.001      0.000      0.573
 C1   C2 #2      C3    22   22   22    3      60.000     60.000      0.000      0.000      0.171
 C1   C2 #2      C6    22   22    2    0     117.721    118.260     -0.539      0.006      0.880
 C1   C2 #2      H2    22   22    5    0     117.022    117.875     -0.853      0.009      0.583
 C3   C2 #2      C6    22   22    2    0     117.721    118.260     -0.539      0.006      0.880
 C3   C2 #2      H2    22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C6   C2 #2      H2     2   22    5    0     115.870    115.869      0.001      0.000      0.573
 C1   C3 #3      C2    22   22   22    3      60.000     60.000      0.000      0.000      0.171
 C1   C3 #3      H3    22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C1   C3 #3      C6F   22   22    2    0     117.721    118.260     -0.539      0.006      0.880
 C2   C3 #3      H3    22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C2   C3 #3      C6F   22   22    2    0     117.722    118.260     -0.538      0.006      0.880
 H3   C3 #3      C6F    5   22    2    0     115.870    115.869      0.001      0.000      0.573
 C1   C4 #4      C5    22    2    2    0     122.488    126.820     -4.332      0.343      0.809
 C1   C4 #4      C1F   22    2   22    0     115.023    122.108     -7.085      0.971      0.841
 C5   C4 #4      C1F    2    2   22    0     122.489    126.820     -4.331      0.343      0.809
 C4   C5 #5      H4     2    2    5    0     121.316    121.004      0.312      0.001      0.535
 C4   C5 #5      H4F    2    2    5    0     121.315    121.004      0.311      0.001      0.535
 H4   C5 #5      H4F    5    2    5    0     117.369    119.523     -2.154      0.038      0.365
 C2   C6 #6      C7    22    2    2    0     122.488    126.820     -4.332      0.343      0.809
 C2   C6 #6      C3F   22    2   22    0     115.023    122.108     -7.085      0.971      0.841
 C7   C6 #6      C3F    2    2   22    0     122.489    126.820     -4.331      0.343      0.809
 C6   C7 #7      H5     2    2    5    0     121.315    121.004      0.311      0.001      0.535
 C6   C7 #7      H6     2    2    5    0     121.314    121.004      0.310      0.001      0.535
 H5   C7 #7      H6     5    2    5    0     117.371    119.523     -2.152      0.038      0.365
 C3   C6F #14    C2F   22    2   22    0     115.022    122.108     -7.086      0.971      0.841
 C3   C6F #14    C7F   22    2    2    0     122.488    126.820     -4.332      0.343      0.809
 C2F  C6F #14    C7F   22    2    2    0     122.489    126.820     -4.331      0.343      0.809
 C4   C1F #15    C3F    2   22   22    0     117.722    118.260     -0.538      0.006      0.880
 C4   C1F #15    C2F    2   22   22    0     117.721    118.260     -0.539      0.006      0.880
 C4   C1F #15    H1F    2   22    5    0     115.870    115.869      0.001      0.000      0.573
 C3F  C1F #15    C2F   22   22   22    3      60.000     60.000      0.000      0.000      0.171
 C3F  C1F #15    H1F   22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C2F  C1F #15    H1F   22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C6   C3F #17    C1F    2   22   22    0     117.721    118.260     -0.539      0.006      0.880
 C6   C3F #17    C2F    2   22   22    0     117.721    118.260     -0.539      0.006      0.880
 C6   C3F #17    H3F    2   22    5    0     115.870    115.869      0.001      0.000      0.573
 C1F  C3F #17    C2F   22   22   22    3      60.000     60.000      0.000      0.000      0.171
 C1F  C3F #17    H3F   22   22    5    0     117.022    117.875     -0.853      0.009      0.583
 C2F  C3F #17    H3F   22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C6F  C2F #18    C1F    2   22   22    0     117.721    118.260     -0.539      0.006      0.880
 C6F  C2F #18    C3F    2   22   22    0     117.722    118.260     -0.538      0.006      0.880
 C6F  C2F #18    H2F    2   22    5    0     115.869    115.869      0.000      0.000      0.573
 C1F  C2F #18    C3F   22   22   22    3      60.000     60.000      0.000      0.000      0.171
 C1F  C2F #18    H2F   22   22    5    0     117.022    117.875     -0.853      0.009      0.583
 C3F  C2F #18    H2F   22   22    5    0     117.021    117.875     -0.854      0.009      0.583
 C6F  C7F #19    H5F    2    2    5    0     121.314    121.004      0.310      0.001      0.535
 C6F  C7F #19    H6F    2    2    5    0     121.315    121.004      0.311      0.001      0.535
 H5F  C7F #19    H6F    5    2    5    0     117.370    119.523     -2.153      0.038      0.365

     TOTAL ANGLE STRAIN ENERGY =     5.2703


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C4    22   22    2    0     117.722     -0.538      0.019     -0.008      0.300
 C4   C1 #1      C2     2   22   22    0     117.722     -0.538      0.043     -0.017      0.300
 C2   C1 #1      H1    22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H1   C1 #1      C2     5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C3   C1 #1      C4    22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C4   C1 #1      C3     2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C3   C1 #1      H1    22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H1   C1 #1      C3     5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C4   C1 #1      H1     2   22    5    0     115.870      0.001      0.043      0.000      0.300
 H1   C1 #1      C4     5   22    2    0     115.870      0.001      0.003      0.000      0.100
 C1   C2 #2      C6    22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C6   C2 #2      C1     2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C1   C2 #2      H2    22   22    5    0     117.022     -0.853      0.019     -0.004      0.108
 H2   C2 #2      C1     5   22   22    0     117.022     -0.853      0.003     -0.001      0.181
 C3   C2 #2      C6    22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C6   C2 #2      C3     2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C3   C2 #2      H2    22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H2   C2 #2      C3     5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C6   C2 #2      H2     2   22    5    0     115.870      0.001      0.043      0.000      0.300
 H2   C2 #2      C6     5   22    2    0     115.870      0.001      0.003      0.000      0.100
 C1   C3 #3      H3    22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H3   C3 #3      C1     5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C1   C3 #3      C6F   22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C6F  C3 #3      C1     2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C2   C3 #3      H3    22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H3   C3 #3      C2     5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C2   C3 #3      C6F   22   22    2    0     117.722     -0.538      0.019     -0.008      0.300
 C6F  C3 #3      C2     2   22   22    0     117.722     -0.538      0.043     -0.017      0.300
 H3   C3 #3      C6F    5   22    2    0     115.870      0.001      0.003      0.000      0.100
 C6F  C3 #3      H3     2   22    5    0     115.870      0.001      0.043      0.000      0.300
 C1   C4 #4      C5    22    2    2    0     122.488     -4.332      0.043     -0.140      0.300
 C5   C4 #4      C1     2    2   22    0     122.488     -4.332      0.011     -0.038      0.300
 C1   C4 #4      C1F   22    2   22    0     115.023     -7.085      0.043     -0.228      0.300
 C1F  C4 #4      C1    22    2   22    0     115.023     -7.085      0.043     -0.228      0.300
 C5   C4 #4      C1F    2    2   22    0     122.489     -4.331      0.011     -0.038      0.300
 C1F  C4 #4      C5    22    2    2    0     122.489     -4.331      0.043     -0.140      0.300
 C4   C5 #5      H4     2    2    5    0     121.316      0.312      0.011      0.002      0.207
 H4   C5 #5      C4     5    2    2    0     121.316      0.312      0.002      0.000      0.157
 C4   C5 #5      H4F    2    2    5    0     121.315      0.311      0.011      0.002      0.207
 H4F  C5 #5      C4     5    2    2    0     121.315      0.311      0.002      0.000      0.157
 H4   C5 #5      H4F    5    2    5    0     117.369     -2.154      0.002     -0.001      0.140
 H4F  C5 #5      H4     5    2    5    0     117.369     -2.154      0.002     -0.001      0.140
 C2   C6 #6      C7    22    2    2    0     122.488     -4.332      0.043     -0.140      0.300
 C7   C6 #6      C2     2    2   22    0     122.488     -4.332      0.011     -0.038      0.300
 C2   C6 #6      C3F   22    2   22    0     115.023     -7.085      0.043     -0.228      0.300
 C3F  C6 #6      C2    22    2   22    0     115.023     -7.085      0.043     -0.228      0.300
 C7   C6 #6      C3F    2    2   22    0     122.489     -4.331      0.011     -0.038      0.300
 C3F  C6 #6      C7    22    2    2    0     122.489     -4.331      0.043     -0.140      0.300
 C6   C7 #7      H5     2    2    5    0     121.315      0.311      0.011      0.002      0.207
 H5   C7 #7      C6     5    2    2    0     121.315      0.311      0.002      0.000      0.157
 C6   C7 #7      H6     2    2    5    0     121.314      0.310      0.011      0.002      0.207
 H6   C7 #7      C6     5    2    2    0     121.314      0.310      0.002      0.000      0.157
 H5   C7 #7      H6     5    2    5    0     117.371     -2.152      0.002     -0.001      0.140
 H6   C7 #7      H5     5    2    5    0     117.371     -2.152      0.002     -0.001      0.140
 C3   C6F #14    C2F   22    2   22    0     115.022     -7.086      0.043     -0.228      0.300
 C2F  C6F #14    C3    22    2   22    0     115.022     -7.086      0.043     -0.228      0.300
 C3   C6F #14    C7F   22    2    2    0     122.488     -4.332      0.043     -0.140      0.300
 C7F  C6F #14    C3     2    2   22    0     122.488     -4.332      0.011     -0.038      0.300
 C2F  C6F #14    C7F   22    2    2    0     122.489     -4.331      0.043     -0.140      0.300
 C7F  C6F #14    C2F    2    2   22    0     122.489     -4.331      0.011     -0.037      0.300
 C4   C1F #15    C3F    2   22   22    0     117.722     -0.538      0.043     -0.017      0.300
 C3F  C1F #15    C4    22   22    2    0     117.722     -0.538      0.019     -0.008      0.300
 C4   C1F #15    C2F    2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C2F  C1F #15    C4    22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C4   C1F #15    H1F    2   22    5    0     115.870      0.001      0.043      0.000      0.300
 H1F  C1F #15    C4     5   22    2    0     115.870      0.001      0.003      0.000      0.100
 C3F  C1F #15    H1F   22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H1F  C1F #15    C3F    5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C2F  C1F #15    H1F   22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H1F  C1F #15    C2F    5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C6   C3F #17    C1F    2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C1F  C3F #17    C6    22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C6   C3F #17    C2F    2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C2F  C3F #17    C6    22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C6   C3F #17    H3F    2   22    5    0     115.870      0.001      0.043      0.000      0.300
 H3F  C3F #17    C6     5   22    2    0     115.870      0.001      0.003      0.000      0.100
 C1F  C3F #17    H3F   22   22    5    0     117.022     -0.853      0.019     -0.004      0.108
 H3F  C3F #17    C1F    5   22   22    0     117.022     -0.853      0.003     -0.001      0.181
 C2F  C3F #17    H3F   22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H3F  C3F #17    C2F    5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C6F  C2F #18    C1F    2   22   22    0     117.721     -0.539      0.043     -0.017      0.300
 C1F  C2F #18    C6F   22   22    2    0     117.721     -0.539      0.019     -0.008      0.300
 C6F  C2F #18    C3F    2   22   22    0     117.722     -0.538      0.043     -0.017      0.300
 C3F  C2F #18    C6F   22   22    2    0     117.722     -0.538      0.019     -0.008      0.300
 C6F  C2F #18    H2F    2   22    5    0     115.869      0.000      0.043      0.000      0.300
 H2F  C2F #18    C6F    5   22    2    0     115.869      0.000      0.003      0.000      0.100
 C1F  C2F #18    H2F   22   22    5    0     117.022     -0.853      0.019     -0.004      0.108
 H2F  C2F #18    C1F    5   22   22    0     117.022     -0.853      0.003     -0.001      0.181
 C3F  C2F #18    H2F   22   22    5    0     117.021     -0.854      0.019     -0.004      0.108
 H2F  C2F #18    C3F    5   22   22    0     117.021     -0.854      0.003     -0.001      0.181
 C6F  C7F #19    H5F    2    2    5    0     121.314      0.310      0.011      0.002      0.207
 H5F  C7F #19    C6F    5    2    2    0     121.314      0.310      0.002      0.000      0.157
 C6F  C7F #19    H6F    2    2    5    0     121.315      0.311      0.011      0.002      0.207
 H6F  C7F #19    C6F    5    2    2    0     121.315      0.311      0.002      0.000      0.157
 H5F  C7F #19    H6F    5    2    5    0     117.370     -2.153      0.002     -0.001      0.140
 H6F  C7F #19    H5F    5    2    5    0     117.370     -2.153      0.002     -0.001      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.7923


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C4   C5   C1F #15       22  2  2 22         0.000       0.000      0.020
 C1   C4   C1F  C5 #5         22  2 22  2         0.000       0.000      0.020
 C5   C4   C1F  C1 #1          2  2 22 22         0.000       0.000      0.020
 C4   C5   H4   H4F #16        2  2  5  5         0.000       0.000      0.006
 C4   C5   H4F  H4 #11         2  2  5  5         0.000       0.000      0.006
 H4   C5   H4F  C4 #4          5  2  5  2         0.000       0.000      0.006
 C2   C6   C7   C3F #17       22  2  2 22         0.000       0.000      0.020
 C2   C6   C3F  C7 #7         22  2 22  2         0.000       0.000      0.020
 C7   C6   C3F  C2 #2          2  2 22 22         0.000       0.000      0.020
 C6   C7   H5   H6 #13         2  2  5  5         0.000       0.000      0.006
 C6   C7   H6   H5 #12         2  2  5  5         0.000       0.000      0.006
 H5   C7   H6   C6 #6          5  2  5  2         0.000       0.000      0.006
 C3   C6F  C2F  C7F #19       22  2 22  2         0.000       0.000      0.020
 C3   C6F  C7F  C2F #18       22  2  2 22         0.000       0.000      0.020
 C2F  C6F  C7F  C3 #3         22  2  2 22         0.000       0.000      0.020
 C6F  C7F  H5F  H6F #24        2  2  5  5         0.000       0.000      0.006
 C6F  C7F  H6F  H5F #23        2  2  5  5         0.000       0.000      0.006
 H5F  C7F  H6F  C6F #14        5  2  5  2         0.000       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      H3       22  22  22   5     0     107.124     0.210   0.000   0.000   0.236
 C1   C2 #2      C3 #3      C6F      22  22  22   2     0    -107.661     0.212   0.000   0.000   0.236
 C1   C2 #2      C6 #6      C7       22  22   2   2     0    -145.610     0.000   0.000   0.000   0.000
 C1   C2 #2      C6 #6      C3F      22  22   2  22     0      34.391     0.000   0.000   0.000   0.000
 C1   C3 #3      C2 #2      C6       22  22  22   2     0     107.661     0.212   0.000   0.000   0.236
 C1   C3 #3      C2 #2      H2       22  22  22   5     0    -107.125     0.210   0.000   0.000   0.236
 C1   C3 #3      C6F #14    C2F      22  22   2  22     0     -34.391     0.000   0.000   0.000   0.000
 C1   C3 #3      C6F #14    C7F      22  22   2   2     0     145.610     0.000   0.000   0.000   0.000
 C1   C4 #4      C5 #5      H4       22   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C1   C4 #4      C5 #5      H4F      22   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C1   C4 #4      C1F #15    C3F      22   2  22  22     0      34.390     0.000   0.000   0.000   0.000
 C1   C4 #4      C1F #15    C2F      22   2  22  22     0     -34.391     0.000   0.000   0.000   0.000
 C1   C4 #4      C1F #15    H1F      22   2  22   5     0     180.000     0.000   0.000   0.000   0.000
 C2   C1 #1      C3 #3      H3       22  22  22   5     0    -107.124     0.210   0.000   0.000   0.236
 C2   C1 #1      C3 #3      C6F      22  22  22   2     0     107.662     0.212   0.000   0.000   0.236
 C2   C1 #1      C4 #4      C5       22  22   2   2     0     145.609     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      C1F      22  22   2  22     0     -34.390     0.000   0.000   0.000   0.000
 C2   C3 #3      C1 #1      C4       22  22  22   2     0    -107.662     0.212   0.000   0.000   0.236
 C2   C3 #3      C1 #1      H1       22  22  22   5     0     107.124     0.210   0.000   0.000   0.236
 C2   C3 #3      C6F #14    C2F      22  22   2  22     0      34.390     0.000   0.000   0.000   0.000
 C2   C3 #3      C6F #14    C7F      22  22   2   2     0    -145.609     0.000   0.000   0.000   0.000
 C2   C6 #6      C7 #7      H5       22   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C2   C6 #6      C7 #7      H6       22   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C2   C6 #6      C3F #17    C1F      22   2  22  22     0     -34.391     0.000   0.000   0.000   0.000
 C2   C6 #6      C3F #17    C2F      22   2  22  22     0      34.391     0.000   0.000   0.000   0.000
 C2   C6 #6      C3F #17    H3F      22   2  22   5     0     180.000     0.000   0.000   0.000   0.000
 C3   C1 #1      C2 #2      C6       22  22  22   2     0    -107.661     0.212   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H2       22  22  22   5     0     107.124     0.210   0.000   0.000   0.236
 C3   C1 #1      C4 #4      C5       22  22   2   2     0    -145.609     0.000   0.000   0.000   0.000
 C3   C1 #1      C4 #4      C1F      22  22   2  22     0      34.391     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C4       22  22  22   2     0     107.661     0.212   0.000   0.000   0.236
 C3   C2 #2      C1 #1      H1       22  22  22   5     0    -107.124     0.210   0.000   0.000   0.236
 C3   C2 #2      C6 #6      C7       22  22   2   2     0     145.609     0.000   0.000   0.000   0.000
 C3   C2 #2      C6 #6      C3F      22  22   2  22     0     -34.390     0.000   0.000   0.000   0.000
 C3   C6F #14    C2F #18    C1F      22   2  22  22     0      34.391     0.000   0.000   0.000   0.000
 C3   C6F #14    C2F #18    C3F      22   2  22  22     0     -34.390     0.000   0.000   0.000   0.000
 C3   C6F #14    C2F #18    H2F      22   2  22   5     0    -180.000     0.000   0.000   0.000   0.000
 C3   C6F #14    C7F #19    H5F      22   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C3   C6F #14    C7F #19    H6F      22   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C4   C1 #1      C2 #2      C6        2  22  22   2     0       0.000     0.236   0.000   0.000   0.236
 C4   C1 #1      C2 #2      H2        2  22  22   5     0    -145.214     0.147   0.000   0.000   0.236
 C4   C1 #1      C3 #3      H3        2  22  22   5     0     145.214     0.147   0.000   0.000   0.236
 C4   C1 #1      C3 #3      C6F       2  22  22   2     0       0.000     0.236   0.000   0.000   0.236
 C4   C1F #15    C3F #17    C6        2  22  22   2     0       0.000     0.236   0.000   0.000   0.236
 C4   C1F #15    C3F #17    C2F       2  22  22  22     0    -107.661     0.212   0.000   0.000   0.236
 C4   C1F #15    C3F #17    H3F       2  22  22   5     0     145.215     0.147   0.000   0.000   0.236
 C4   C1F #15    C2F #18    C6F       2  22  22   2     0       0.000     0.236   0.000   0.000   0.236
 C4   C1F #15    C2F #18    C3F       2  22  22  22     0     107.662     0.212   0.000   0.000   0.236
 C4   C1F #15    C2F #18    H2F       2  22  22   5     0    -145.214     0.147   0.000   0.000   0.236
 C5   C4 #4      C1 #1      H1        2   2  22   5     0       0.000     0.000   0.000   0.000   0.000
 C5   C4 #4      C1F #15    C3F       2   2  22  22     0    -145.609     0.000   0.000   0.000   0.000
 C5   C4 #4      C1F #15    C2F       2   2  22  22     0     145.610     0.000   0.000   0.000   0.000
 C5   C4 #4      C1F #15    H1F       2   2  22   5     0       0.000     0.000   0.000   0.000   0.000
 C6   C2 #2      C1 #1      H1        2  22  22   5     0     145.214     0.147   0.000   0.000   0.236
 C6   C2 #2      C3 #3      H3        2  22  22   5     0    -145.215     0.147   0.000   0.000   0.236
 C6   C2 #2      C3 #3      C6F       2  22  22   2     0       0.000     0.236   0.000   0.000   0.236
 C6   C3F #17    C1F #15    C2F       2  22  22  22     0     107.661     0.212   0.000   0.000   0.236
 C6   C3F #17    C1F #15    H1F       2  22  22   5     0    -145.215     0.147   0.000   0.000   0.236
 C6   C3F #17    C2F #18    C6F       2  22  22   2     0       0.000     0.236   0.000   0.000   0.236
 C6   C3F #17    C2F #18    C1F       2  22  22  22     0    -107.661     0.212   0.000   0.000   0.236
 C6   C3F #17    C2F #18    H2F       2  22  22   5     0     145.214     0.147   0.000   0.000   0.236
 C7   C6 #6      C2 #2      H2        2   2  22   5     0       0.000     0.000   0.000   0.000   0.000
 C7   C6 #6      C3F #17    C1F       2   2  22  22     0     145.610     0.000   0.000   0.000   0.000
 C7   C6 #6      C3F #17    C2F       2   2  22  22     0    -145.609     0.000   0.000   0.000   0.000
 C7   C6 #6      C3F #17    H3F       2   2  22   5     0       0.000     0.000   0.000   0.000   0.000
 H1   C1 #1      C2 #2      H2        5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H1   C1 #1      C3 #3      H3        5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H1   C1 #1      C3 #3      C6F       5  22  22   2     0    -145.214     0.147   0.000   0.000   0.236
 H1   C1 #1      C4 #4      C1F       5  22   2  22     0    -180.000     0.000   0.000   0.000   0.000
 H2   C2 #2      C3 #3      H3        5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H2   C2 #2      C3 #3      C6F       5  22  22   2     0     145.214     0.147   0.000   0.000   0.236
 H2   C2 #2      C6 #6      C3F       5  22   2  22     0    -180.000     0.000   0.000   0.000   0.000
 H3   C3 #3      C6F #14    C2F       5  22   2  22     0    -180.000     0.000   0.000   0.000   0.000
 H3   C3 #3      C6F #14    C7F       5  22   2   2     0       0.000     0.000   0.000   0.000   0.000
 H4   C5 #5      C4 #4      C1F       5   2   2  22     0     180.000     0.000   0.000  12.000   0.000
 H5   C7 #7      C6 #6      C3F       5   2   2  22     0     180.000     0.000   0.000  12.000   0.000
 H6   C7 #7      C6 #6      C3F       5   2   2  22     0       0.000     0.000   0.000  12.000   0.000
 C6F  C2F #18    C1F #15    C3F       2  22  22  22     0    -107.662     0.212   0.000   0.000   0.236
 C6F  C2F #18    C1F #15    H1F       2  22  22   5     0     145.214     0.147   0.000   0.000   0.236
 C6F  C2F #18    C3F #17    C1F       2  22  22  22     0     107.661     0.212   0.000   0.000   0.236
 C6F  C2F #18    C3F #17    H3F       2  22  22   5     0    -145.214     0.147   0.000   0.000   0.236
 C1F  C4 #4      C5 #5      H4F      22   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C1F  C3F #17    C2F #18    H2F      22  22  22   5     0    -107.125     0.210   0.000   0.000   0.236
 C1F  C2F #18    C6F #14    C7F      22  22   2   2     0    -145.610     0.000   0.000   0.000   0.000
 C1F  C2F #18    C3F #17    H3F      22  22  22   5     0     107.125     0.210   0.000   0.000   0.236
 C3F  C1F #15    C2F #18    H2F      22  22  22   5     0     107.124     0.210   0.000   0.000   0.236
 C3F  C2F #18    C6F #14    C7F      22  22   2   2     0     145.609     0.000   0.000   0.000   0.000
 C3F  C2F #18    C1F #15    H1F      22  22  22   5     0    -107.124     0.210   0.000   0.000   0.236
 C2F  C6F #14    C7F #19    H5F      22   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C2F  C6F #14    C7F #19    H6F      22   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C2F  C1F #15    C3F #17    H3F      22  22  22   5     0    -107.124     0.210   0.000   0.000   0.236
 C2F  C3F #17    C1F #15    H1F      22  22  22   5     0     107.124     0.210   0.000   0.000   0.236
 C7F  C6F #14    C2F #18    H2F       2   2  22   5     0       0.000     0.000   0.000   0.000   0.000
 H1F  C1F #15    C3F #17    H3F       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H1F  C1F #15    C2F #18    H2F       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H3F  C3F #17    C2F #18    H2F       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     9.6679


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    12.963    21.083    44.676   -23.593    -8.121     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C2 #2       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C5 #5      C3 #3       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C6 #6      C4 #4       2.905    2.681    4.131   -1.450    0.539  4.193  0.068 
 C6 #6      C5 #5       4.124   -0.067    0.084   -0.151    1.909  4.193  0.068 
 C7 #7      C1 #1       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C7 #7      C3 #3       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C7 #7      C4 #4       4.124   -0.067    0.084   -0.151    1.909  4.193  0.068 
 H1 #8      C5 #5       2.691    0.750    1.201   -0.451   -2.726  3.793  0.025 
 H1 #8      C6 #6       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H2 #9      C4 #4       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H2 #9      C7 #7       2.691    0.750    1.201   -0.451   -2.726  3.793  0.025 
 H2 #9      H1 #8       2.504    0.043    0.174   -0.131    0.975  2.970  0.022 
 H3 #10     C4 #4       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H3 #10     C6 #6       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H3 #10     H1 #8       2.504    0.043    0.174   -0.131    0.975  2.970  0.022 
 H3 #10     H2 #9       2.504    0.043    0.174   -0.131    0.975  2.970  0.022 
 H4 #11     C1 #1       2.729    0.419    0.769   -0.350   -0.807  3.633  0.027 
 H4 #11     H1 #8       2.480    0.054    0.193   -0.139    1.968  2.970  0.022 
 H5 #12     C2 #2       2.729    0.419    0.769   -0.350   -0.807  3.633  0.027 
 H5 #12     H2 #9       2.480    0.054    0.193   -0.139    1.968  2.970  0.022 
 H6 #13     C2 #2       3.480   -0.025    0.047   -0.073   -0.635  3.633  0.027 
 C6F #14    C4 #4       2.905    2.681    4.131   -1.450    0.539  4.193  0.068 
 C6F #14    C5 #5       4.124   -0.067    0.084   -0.151    1.909  4.193  0.068 
 C6F #14    C6 #6       2.905    2.681    4.131   -1.450    0.539  4.193  0.068 
 C6F #14    C7 #7       4.124   -0.067    0.084   -0.151    1.909  4.193  0.068 
 C6F #14    H1 #8       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 C6F #14    H2 #9       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 C1F #15    C2 #2       2.937    1.313    2.287   -0.974    0.300  3.984  0.068 
 C1F #15    C3 #3       2.937    1.313    2.287   -0.974    0.300  3.984  0.068 
 C1F #15    C7 #7       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C1F #15    H1 #8       3.485   -0.026    0.046   -0.072   -0.423  3.633  0.027 
 C1F #15    H4 #11      3.480   -0.025    0.047   -0.073   -0.635  3.633  0.027 
 H4F #16    C1 #1       3.480   -0.025    0.047   -0.073   -0.635  3.633  0.027 
 H4F #16    C1F #15     2.729    0.419    0.769   -0.350   -0.807  3.633  0.027 
 C3F #17    C1 #1       2.937    1.313    2.287   -0.974    0.300  3.984  0.068 
 C3F #17    C3 #3       2.937    1.313    2.287   -0.974    0.300  3.984  0.068 
 C3F #17    C5 #5       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C3F #17    H2 #9       3.485   -0.026    0.046   -0.072   -0.423  3.633  0.027 
 C3F #17    H5 #12      3.480   -0.025    0.047   -0.073   -0.635  3.633  0.027 
 C3F #17    H6 #13      2.729    0.419    0.769   -0.350   -0.807  3.633  0.027 
 C2F #18    C1 #1       2.937    1.313    2.287   -0.974    0.300  3.984  0.068 
 C2F #18    C2 #2       2.937    1.313    2.287   -0.974    0.300  3.984  0.068 
 C2F #18    C5 #5       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C2F #18    C7 #7       3.759   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C2F #18    H3 #10      3.485   -0.026    0.046   -0.072   -0.423  3.633  0.027 
 C7F #19    C1 #1       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C7F #19    C2 #2       3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C7F #19    C4 #4       4.124   -0.067    0.084   -0.151    1.909  4.193  0.068 
 C7F #19    C6 #6       4.124   -0.067    0.084   -0.151    1.909  4.193  0.068 
 C7F #19    H3 #10      2.691    0.750    1.201   -0.451   -2.726  3.793  0.025 
 C7F #19    C1F #15     3.759   -0.038    0.196   -0.234    1.177  4.095  0.067 
 C7F #19    C3F #17     3.758   -0.038    0.196   -0.234    1.177  4.095  0.067 
 H1F #20    C1 #1       3.485   -0.026    0.046   -0.072   -0.423  3.633  0.027 
 H1F #20    C5 #5       2.691    0.750    1.201   -0.451   -2.726  3.793  0.025 
 H1F #20    C6 #6       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H1F #20    C6F #14     3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H1F #20    H4F #16     2.480    0.054    0.193   -0.139    1.968  2.970  0.022 
 H3F #21    C2 #2       3.485   -0.026    0.046   -0.072   -0.423  3.633  0.027 
 H3F #21    C4 #4       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H3F #21    C7 #7       2.691    0.750    1.201   -0.451   -2.726  3.793  0.025 
 H3F #21    H6 #13      2.480    0.054    0.193   -0.139    1.968  2.970  0.022 
 H3F #21    C6F #14     3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H3F #21    H1F #20     2.504    0.043    0.174   -0.131    0.975  2.970  0.022 
 H2F #22    C3 #3       3.485   -0.026    0.046   -0.072   -0.423  3.633  0.027 
 H2F #22    C4 #4       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H2F #22    C6 #6       3.476   -0.013    0.073   -0.087   -0.565  3.793  0.025 
 H2F #22    C7F #19     2.691    0.750    1.201   -0.451   -2.726  3.793  0.025 
 H2F #22    H1F #20     2.504    0.043    0.174   -0.131    0.975  2.970  0.022 
 H2F #22    H3F #21     2.504    0.043    0.174   -0.131    0.975  2.970  0.022 
 H5F #23    C3 #3       3.480   -0.025    0.047   -0.073   -0.635  3.633  0.027 
 H5F #23    C2F #18     2.729    0.419    0.769   -0.350   -0.807  3.633  0.027 
 H5F #23    H2F #22     2.480    0.054    0.193   -0.139    1.968  2.970  0.022 
 H6F #24    C3 #3       2.729    0.419    0.769   -0.350   -0.807  3.633  0.027 
 H6F #24    H3 #10      2.480    0.054    0.193   -0.139    1.968  2.970  0.022 
 H6F #24    C2F #18     3.480   -0.025    0.047   -0.073   -0.635  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VETWAS

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          14
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    C2 #2        63    C3 #3        64    N1 #4        39
 N2 #5        66    N3 #6        45    N4 #7        45    O1 #8        32
 O2 #9        32    O3 #10       32    O4 #11       32    H1 #12       23
 C1B #13      63    N1B #14      39    N2B #15      66    C2B #16      63
 H1B #17      23    C3B #18      64    N3B #19      45    N4B #20      45
 O1B #21      32    O2B #22      32    O3B #23      32    O4B #24      32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    C2 #2       C5A    C3 #3       C5B    N1 #4       NPYL
 N2 #5       N5B    N3 #6       NO2    N4 #7       NO2    O1 #8       O2N 
 O2 #9       O2N    O3 #10      O2N    O4 #11      O2N    H1 #12      HPYL
 C1B #13     C5A    N1B #14     NPYL   N2B #15     N5B    C2B #16     C5A 
 H1B #17     HPYL   C3B #18     C5B    N3B #19     NO2    N4B #20     NO2 
 O1B #21     O2N    O2B #22     O2N    O3B #23     O2N    O4B #24     O2N 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.186    C2 #2     -0.072    C3 #3      0.306    N1 #4      0.033
 N2 #5     -0.565    N3 #6      0.960    N4 #7      0.961    O1 #8     -0.520
 O2 #9     -0.520    O3 #10    -0.520    O4 #11    -0.520    H1 #12     0.270
 C1B #13    0.186    N1B #14    0.033    N2B #15   -0.565    C2B #16   -0.072
 H1B #17    0.270    C3B #18    0.306    N3B #19    0.960    N4B #20    0.961
 O1B #21   -0.520    O2B #22   -0.520    O3B #23   -0.520    O4B #24   -0.520
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    O1 #8      0.000
 O2 #9      0.000    O3 #10     0.000    O4 #11     0.000    H1 #12     0.000
 C1B #13    0.000    N1B #14    0.000    N2B #15    0.000    C2B #16    0.000
 H1B #17    0.000    C3B #18    0.000    N3B #19    0.000    N4B #20    0.000
 O1B #21    0.000    O2B #22    0.000    O3B #23    0.000    O4B #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.41711
 
 Bond Stretching          0.96055
 Angle Bending           12.31247
 Out-of-Plane Bending     0.24673
 Stretch-Bend             0.31338
 Bond Torsion
     Rotatable Bonds      9.30185
     Ring Bonds           0.40552
     Total Torsion        9.70737
 Nonbonded
     vdW Repulsion       37.67140
     vdW Attraction     -24.59188
     Net vdW             13.07952
 Electrostatic           -6.20291
 
     RMS gradient =  3.17E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #4         63   39     0      1.374    1.364    0.010     0.046     6.301
 C1 #1      N2 #5         63   66     0      1.319    1.313    0.006     0.024     8.326
 C1 #1      C1B #13       63   63     1      1.421    1.412    0.009     0.031     5.729
 C2 #2      C3 #3         63   64     0      1.366    1.377   -0.011     0.062     7.118
 C2 #2      N1 #4         63   39     0      1.367    1.364    0.003     0.004     6.301
 C2 #2      N3 #6         63   45     0      1.408    1.411   -0.003     0.004     5.119
 C3 #3      N2 #5         64   66     0      1.390    1.369    0.021     0.141     4.456
 C3 #3      N4 #7         64   45     0      1.434    1.413    0.021     0.156     5.076
 N1 #4      H1 #12        39   23     0      1.015    1.012    0.003     0.005     7.112
 N3 #6      O1 #8         45   32     0      1.231    1.233   -0.002     0.002     9.420
 N3 #6      O2 #9         45   32     0      1.235    1.233    0.002     0.003     9.420
 N4 #7      O3 #10        45   32     0      1.237    1.233    0.004     0.008     9.420
 N4 #7      O4 #11        45   32     0      1.237    1.233    0.004     0.009     9.420
 C1B #13    N1B #14       63   39     0      1.374    1.364    0.010     0.046     6.301
 C1B #13    N2B #15       63   66     0      1.319    1.313    0.006     0.024     8.326
 N1B #14    C2B #16       39   63     0      1.367    1.364    0.003     0.004     6.301
 N1B #14    H1B #17       39   23     0      1.015    1.012    0.003     0.005     7.112
 N2B #15    C3B #18       66   64     0      1.390    1.369    0.021     0.141     4.456
 C2B #16    C3B #18       63   64     0      1.366    1.377   -0.011     0.062     7.118
 C2B #16    N3B #19       63   45     0      1.408    1.411   -0.003     0.004     5.119
 C3B #18    N4B #20       64   45     0      1.434    1.413    0.021     0.156     5.076
 N3B #19    O1B #21       45   32     0      1.231    1.233   -0.002     0.002     9.420
 N3B #19    O2B #22       45   32     0      1.235    1.233    0.002     0.003     9.420
 N4B #20    O3B #23       45   32     0      1.236    1.233    0.003     0.008     9.420
 N4B #20    O4B #24       45   32     0      1.237    1.233    0.004     0.009     9.420

      TOTAL BOND STRAIN ENERGY =     0.9605


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    39   63   66    0     111.792    110.865      0.927      0.019      1.012
 N1   C1 #1      C1B   39   63   63    1     123.065    122.353      0.712      0.011      0.949
 N2   C1 #1      C1B   66   63   63    1     125.143    124.689      0.454      0.004      0.929
 C3   C2 #2      N1    64   63   39    0     106.191    107.255     -1.064      0.020      0.813
 C3   C2 #2      N3    64   63   45    0     132.267    122.725      9.542      1.751      0.940
 N1   C2 #2      N3    39   63   45    0     121.512    115.115      6.397      0.999      1.166
 C2   C3 #3      N2    63   64   66    0     110.323    111.621     -1.298      0.039      1.038
 C2   C3 #3      N4    63   64   45    0     128.879    120.063      8.816      1.569      0.981
 N2   C3 #3      N4    66   64   45    0     120.743    113.371      7.372      1.355      1.199
 C1   N1 #4      C2    63   39   63    0     106.878    109.599     -2.721      0.190      1.152
 C1   N1 #4      H1    63   39   23    0     125.901    127.770     -1.869      0.043      0.551
 C2   N1 #4      H1    63   39   23    0     127.212    127.770     -0.558      0.004      0.551
 C1   N2 #5      C3    63   66   64    0     104.786    103.779      1.007      0.027      1.206
 C2   N3 #6      O1    63   45   32    0     117.033    116.765      0.268      0.002      1.335
 C2   N3 #6      O2    63   45   32    0     115.918    116.765     -0.847      0.021      1.335
 O1   N3 #6      O2    32   45   32    0     126.975    128.036     -1.061      0.037      1.467
 C3   N4 #7      O3    64   45   32    0     116.820    116.908     -0.088      0.000      1.330
 C3   N4 #7      O4    64   45   32    0     116.476    116.908     -0.432      0.005      1.330
 O3   N4 #7      O4    32   45   32    0     126.675    128.036     -1.361      0.060      1.467
 C1   C1B #13    N1B   63   63   39    1     123.065    122.353      0.712      0.010      0.949
 C1   C1B #13    N2B   63   63   66    1     125.142    124.689      0.453      0.004      0.929
 N1B  C1B #13    N2B   39   63   66    0     111.792    110.865      0.927      0.019      1.012
 C1B  N1B #14    C2B   63   39   63    0     106.878    109.599     -2.721      0.191      1.152
 C1B  N1B #14    H1B   63   39   23    0     125.901    127.770     -1.869      0.043      0.551
 C2B  N1B #14    H1B   63   39   23    0     127.211    127.770     -0.559      0.004      0.551
 C1B  N2B #15    C3B   63   66   64    0     104.786    103.779      1.007      0.027      1.206
 N1B  C2B #16    C3B   39   63   64    0     106.191    107.255     -1.064      0.020      0.813
 N1B  C2B #16    N3B   39   63   45    0     121.512    115.115      6.397      0.999      1.166
 C3B  C2B #16    N3B   64   63   45    0     132.267    122.725      9.542      1.751      0.940
 N2B  C3B #18    C2B   66   64   63    0     110.323    111.621     -1.298      0.039      1.038
 N2B  C3B #18    N4B   66   64   45    0     120.743    113.371      7.372      1.355      1.199
 C2B  C3B #18    N4B   63   64   45    0     128.879    120.063      8.816      1.569      0.981
 C2B  N3B #19    O1B   63   45   32    0     117.033    116.765      0.268      0.002      1.335
 C2B  N3B #19    O2B   63   45   32    0     115.918    116.765     -0.847      0.021      1.335
 O1B  N3B #19    O2B   32   45   32    0     126.974    128.036     -1.062      0.037      1.467
 C3B  N4B #20    O3B   64   45   32    0     116.821    116.908     -0.087      0.000      1.330
 C3B  N4B #20    O4B   64   45   32    0     116.477    116.908     -0.431      0.005      1.330
 O3B  N4B #20    O4B   32   45   32    0     126.675    128.036     -1.361      0.060      1.467

     TOTAL ANGLE STRAIN ENERGY =    12.3125


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    39   63   66    0     111.792      0.927      0.010      0.010      0.436
 N2   C1 #1      N1    66   63   39    0     111.792      0.927      0.006      0.008      0.525
 N1   C1 #1      C1B   39   63   63    2     123.065      0.712      0.010      0.005      0.300
 C1B  C1 #1      N1    63   63   39    2     123.065      0.712      0.009      0.005      0.300
 N2   C1 #1      C1B   66   63   63    1     125.143      0.454      0.006      0.002      0.300
 C1B  C1 #1      N2    63   63   66    1     125.143      0.454      0.009      0.003      0.300
 C3   C2 #2      N1    64   63   39    0     106.191     -1.064     -0.011      0.012      0.409
 N1   C2 #2      C3    39   63   64    0     106.191     -1.064      0.003     -0.003      0.422
 C3   C2 #2      N3    64   63   45    0     132.267      9.542     -0.011     -0.078      0.300
 N3   C2 #2      C3    45   63   64    0     132.267      9.542     -0.003     -0.025      0.300
 N1   C2 #2      N3    39   63   45    0     121.512      6.397      0.003      0.014      0.300
 N3   C2 #2      N1    45   63   39    0     121.512      6.397     -0.003     -0.017      0.300
 C2   C3 #3      N2    63   64   66    0     110.323     -1.298     -0.011      0.006      0.171
 N2   C3 #3      C2    66   64   63    0     110.323     -1.298      0.021     -0.005      0.078
 C2   C3 #3      N4    63   64   45    0     128.879      8.816     -0.011     -0.072      0.300
 N4   C3 #3      C2    45   64   63    0     128.879      8.816      0.021      0.140      0.300
 N2   C3 #3      N4    66   64   45    0     120.743      7.372      0.021      0.119      0.300
 N4   C3 #3      N2    45   64   66    0     120.743      7.372      0.021      0.117      0.300
 C1   N1 #4      C2    63   39   63    0     106.878     -2.721      0.010     -0.032      0.469
 C2   N1 #4      C1    63   39   63    0     106.878     -2.721      0.003     -0.009      0.469
 C1   N1 #4      H1    63   39   23    0     125.901     -1.869      0.010     -0.020      0.422
 H1   N1 #4      C1    23   39   63    0     125.901     -1.869      0.003      0.002     -0.131
 C2   N1 #4      H1    63   39   23    0     127.212     -0.558      0.003     -0.002      0.422
 H1   N1 #4      C2    23   39   63    0     127.212     -0.558      0.003      0.001     -0.131
 C1   N2 #5      C3    63   66   64    0     104.786      1.007      0.006      0.003      0.213
 C3   N2 #5      C1    64   66   63    0     104.786      1.007      0.021     -0.009     -0.173
 C2   N3 #6      O1    63   45   32    0     117.033      0.268     -0.003     -0.001      0.300
 O1   N3 #6      C2    32   45   63    0     117.033      0.268     -0.002      0.000      0.300
 C2   N3 #6      O2    63   45   32    0     115.918     -0.847     -0.003      0.002      0.300
 O2   N3 #6      C2    32   45   63    0     115.918     -0.847      0.002     -0.001      0.300
 O1   N3 #6      O2    32   45   32    0     126.975     -1.061     -0.002      0.001      0.300
 O2   N3 #6      O1    32   45   32    0     126.975     -1.061      0.002     -0.002      0.300
 C3   N4 #7      O3    64   45   32    0     116.820     -0.088      0.021     -0.001      0.300
 O3   N4 #7      C3    32   45   64    0     116.820     -0.088      0.004      0.000      0.300
 C3   N4 #7      O4    64   45   32    0     116.476     -0.432      0.021     -0.007      0.300
 O4   N4 #7      C3    32   45   64    0     116.476     -0.432      0.004     -0.001      0.300
 O3   N4 #7      O4    32   45   32    0     126.675     -1.361      0.004     -0.004      0.300
 O4   N4 #7      O3    32   45   32    0     126.675     -1.361      0.004     -0.004      0.300
 C1   C1B #13    N1B   63   63   39    2     123.065      0.712      0.009      0.005      0.300
 N1B  C1B #13    C1    39   63   63    2     123.065      0.712      0.010      0.005      0.300
 C1   C1B #13    N2B   63   63   66    1     125.142      0.453      0.009      0.003      0.300
 N2B  C1B #13    C1    66   63   63    1     125.142      0.453      0.006      0.002      0.300
 N1B  C1B #13    N2B   39   63   66    0     111.792      0.927      0.010      0.010      0.436
 N2B  C1B #13    N1B   66   63   39    0     111.792      0.927      0.006      0.008      0.525
 C1B  N1B #14    C2B   63   39   63    0     106.878     -2.721      0.010     -0.032      0.469
 C2B  N1B #14    C1B   63   39   63    0     106.878     -2.721      0.003     -0.009      0.469
 C1B  N1B #14    H1B   63   39   23    0     125.901     -1.869      0.010     -0.020      0.422
 H1B  N1B #14    C1B   23   39   63    0     125.901     -1.869      0.003      0.002     -0.131
 C2B  N1B #14    H1B   63   39   23    0     127.211     -0.559      0.003     -0.002      0.422
 H1B  N1B #14    C2B   23   39   63    0     127.211     -0.559      0.003      0.001     -0.131
 C1B  N2B #15    C3B   63   66   64    0     104.786      1.007      0.006      0.003      0.213
 C3B  N2B #15    C1B   64   66   63    0     104.786      1.007      0.021     -0.009     -0.173
 N1B  C2B #16    C3B   39   63   64    0     106.191     -1.064      0.003     -0.003      0.422
 C3B  C2B #16    N1B   64   63   39    0     106.191     -1.064     -0.011      0.012      0.409
 N1B  C2B #16    N3B   39   63   45    0     121.512      6.397      0.003      0.014      0.300
 N3B  C2B #16    N1B   45   63   39    0     121.512      6.397     -0.003     -0.017      0.300
 C3B  C2B #16    N3B   64   63   45    0     132.267      9.542     -0.011     -0.078      0.300
 N3B  C2B #16    C3B   45   63   64    0     132.267      9.542     -0.003     -0.025      0.300
 N2B  C3B #18    C2B   66   64   63    0     110.323     -1.298      0.021     -0.005      0.078
 C2B  C3B #18    N2B   63   64   66    0     110.323     -1.298     -0.011      0.006      0.171
 N2B  C3B #18    N4B   66   64   45    0     120.743      7.372      0.021      0.119      0.300
 N4B  C3B #18    N2B   45   64   66    0     120.743      7.372      0.021      0.117      0.300
 C2B  C3B #18    N4B   63   64   45    0     128.879      8.816     -0.011     -0.072      0.300
 N4B  C3B #18    C2B   45   64   63    0     128.879      8.816      0.021      0.140      0.300
 C2B  N3B #19    O1B   63   45   32    0     117.033      0.268     -0.003     -0.001      0.300
 O1B  N3B #19    C2B   32   45   63    0     117.033      0.268     -0.002      0.000      0.300
 C2B  N3B #19    O2B   63   45   32    0     115.918     -0.847     -0.003      0.002      0.300
 O2B  N3B #19    C2B   32   45   63    0     115.918     -0.847      0.002     -0.001      0.300
 O1B  N3B #19    O2B   32   45   32    0     126.974     -1.062     -0.002      0.001      0.300
 O2B  N3B #19    O1B   32   45   32    0     126.974     -1.062      0.002     -0.002      0.300
 C3B  N4B #20    O3B   64   45   32    0     116.821     -0.087      0.021     -0.001      0.300
 O3B  N4B #20    C3B   32   45   64    0     116.821     -0.087      0.003      0.000      0.300
 C3B  N4B #20    O4B   64   45   32    0     116.477     -0.431      0.021     -0.007      0.300
 O4B  N4B #20    C3B   32   45   64    0     116.477     -0.431      0.004     -0.001      0.300
 O3B  N4B #20    O4B   32   45   32    0     126.675     -1.361      0.003     -0.004      0.300
 O4B  N4B #20    O3B   32   45   32    0     126.675     -1.361      0.004     -0.004      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3134


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   C1B #13       39 63 66 63         0.160       0.000      0.050
 N1   C1   C1B  N2 #5         39 63 63 66        -0.177       0.000      0.050
 N2   C1   C1B  N1 #4         66 63 63 39         0.181       0.000      0.050
 C3   C2   N1   N3 #6         64 63 39 45        -1.476       0.002      0.050
 C3   C2   N3   N1 #4         64 63 45 39         1.916       0.004      0.050
 N1   C2   N3   C3 #3         39 63 45 64        -1.663       0.003      0.050
 C2   C3   N2   N4 #7         63 64 66 45        -2.108       0.004      0.040
 C2   C3   N4   N2 #5         63 64 45 66         2.539       0.006      0.040
 N2   C3   N4   C2 #2         66 64 45 63        -2.300       0.005      0.040
 C1   N1   C2   H1 #12        63 39 63 23         0.855       0.000     -0.014
 C1   N1   H1   C2 #2         63 39 23 63        -1.010       0.000     -0.014
 C2   N1   H1   C1 #1         63 39 23 63         1.027       0.000     -0.014
 C2   N3   O1   O2 #9         63 45 32 32         2.622       0.023      0.150
 C2   N3   O2   O1 #8         63 45 32 32        -2.596       0.022      0.150
 O1   N3   O2   C2 #2         32 45 32 63         2.923       0.028      0.150
 C3   N4   O3   O4 #11        64 45 32 32        -1.613       0.009      0.150
 C3   N4   O4   O3 #10        64 45 32 32         1.608       0.009      0.150
 O3   N4   O4   C3 #3         32 45 32 64        -1.795       0.011      0.150
 C1   C1B  N1B  N2B #15       63 63 39 66        -0.176       0.000      0.050
 C1   C1B  N2B  N1B #14       63 63 66 39         0.181       0.000      0.050
 N1B  C1B  N2B  C1 #1         39 63 66 63        -0.159       0.000      0.050
 C1B  N1B  C2B  H1B #17       63 39 63 23        -0.854       0.000     -0.014
 C1B  N1B  H1B  C2B #16       63 39 23 63         1.009       0.000     -0.014
 C2B  N1B  H1B  C1B #13       63 39 23 63        -1.026       0.000     -0.014
 N1B  C2B  C3B  N3B #19       39 63 64 45        -1.476       0.002      0.050
 N1B  C2B  N3B  C3B #18       39 63 45 64         1.663       0.003      0.050
 C3B  C2B  N3B  N1B #14       64 63 45 39        -1.916       0.004      0.050
 N2B  C3B  C2B  N4B #20       66 64 63 45        -2.108       0.004      0.040
 N2B  C3B  N4B  C2B #16       66 64 45 63         2.300       0.005      0.040
 C2B  C3B  N4B  N2B #15       63 64 45 66        -2.540       0.006      0.040
 C2B  N3B  O1B  O2B #22       63 45 32 32        -2.622       0.023      0.150
 C2B  N3B  O2B  O1B #21       63 45 32 32         2.596       0.022      0.150
 O1B  N3B  O2B  C2B #16       32 45 32 63        -2.923       0.028      0.150
 C3B  N4B  O3B  O4B #24       64 45 32 32         1.612       0.009      0.150
 C3B  N4B  O4B  O3B #23       64 45 32 32        -1.607       0.008      0.150
 O3B  N4B  O4B  C3B #18       32 45 32 64         1.793       0.011      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2467


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #4      C2 #2      C3       63  39  63  64     0       1.721     0.004   0.000   4.000   0.000
 C1   N1 #4      C2 #2      N3       63  39  63  45     0    -176.547     0.015   0.000   4.000   0.000
 C1   N2 #5      C3 #3      C2       63  66  64  63     0       0.663     0.001   0.000   7.000   0.000
 C1   N2 #5      C3 #3      N4       63  66  64  45     0    -176.885     0.021   0.000   7.000   0.000
 C1   C1B #13    N1B #14    C2B      63  63  39  63     0    -178.788     0.002   0.000   4.000   0.000
 C1   C1B #13    N1B #14    H1B      63  63  39  23     0       0.157     0.000   0.000   4.000   0.000
 C1   C1B #13    N2B #15    C3B      63  63  66  64     0     179.732     0.000   0.000   7.000   0.000
 C2   C3 #3      N4 #7      O3       63  64  45  32     0     135.916     0.871   0.000   1.800   0.000
 C2   C3 #3      N4 #7      O4       63  64  45  32     0     -45.886     0.928   0.000   1.800   0.000
 C2   N1 #4      C1 #1      N2       63  39  63  66     0      -1.402     0.002   0.000   4.000   0.000
 C2   N1 #4      C1 #1      C1B      63  39  63  63     0     178.788     0.002   0.000   4.000   0.000
 C3   C2 #2      N1 #4      H1       64  63  39  23     0    -179.352     0.001   0.000   4.000   0.000
 C3   C2 #2      N3 #6      O1       64  63  45  32     0     -20.576     0.222   0.000   1.800   0.000
 C3   C2 #2      N3 #6      O2       64  63  45  32     0     162.339     0.166   0.000   1.800   0.000
 C3   N2 #5      C1 #1      N1       64  66  63  39     0       0.462     0.000   0.000   7.000   0.000
 C3   N2 #5      C1 #1      C1B      64  66  63  63     0    -179.733     0.000   0.000   7.000   0.000
 N1   C1 #1      C1B #13    N1B      39  63  63  39     1     180.000     0.000   0.000   1.800   0.000
 N1   C1 #1      C1B #13    N2B      39  63  63  66     1      -0.216     0.000   0.000   1.800   0.000
 N1   C2 #2      C3 #3      N2       39  63  64  66     0      -1.507     0.005   0.000   7.000   0.000
 N1   C2 #2      C3 #3      N4       39  63  64  45     0     175.785     0.038   0.000   7.000   0.000
 N1   C2 #2      N3 #6      O1       39  63  45  32     0     157.177     0.271   0.000   1.800   0.000
 N1   C2 #2      N3 #6      O2       39  63  45  32     0     -19.908     0.209   0.000   1.800   0.000
 N2   C1 #1      N1 #4      H1       66  63  39  23     0     179.653     0.000   0.000   4.000   0.000
 N2   C1 #1      C1B #13    N1B      66  63  63  39     1       0.216     0.000   0.000   1.800   0.000
 N2   C1 #1      C1B #13    N2B      66  63  63  66     1    -180.000     0.000   0.000   1.800   0.000
 N2   C3 #3      C2 #2      N3       66  64  63  45     0     176.498     0.026   0.000   7.000   0.000
 N2   C3 #3      N4 #7      O3       66  64  45  32     0     -47.039     0.964   0.000   1.800   0.000
 N2   C3 #3      N4 #7      O4       66  64  45  32     0     131.159     1.020   0.000   1.800   0.000
 N3   C2 #2      C3 #3      N4       45  63  64  45     0      -6.210     0.082   0.000   7.000   0.000
 N3   C2 #2      N1 #4      H1       45  63  39  23     0       2.379     0.007   0.000   4.000   0.000
 H1   N1 #4      C1 #1      C1B      23  39  63  63     0      -0.156     0.000   0.000   4.000   0.000
 C1B  N1B #14    C2B #16    C3B      63  39  63  64     0      -1.721     0.004   0.000   4.000   0.000
 C1B  N1B #14    C2B #16    N3B      63  39  63  45     0     176.548     0.015   0.000   4.000   0.000
 C1B  N2B #15    C3B #18    C2B      63  66  64  63     0      -0.663     0.001   0.000   7.000   0.000
 C1B  N2B #15    C3B #18    N4B      63  66  64  45     0     176.884     0.021   0.000   7.000   0.000
 N1B  C1B #13    N2B #15    C3B      39  63  66  64     0      -0.462     0.000   0.000   7.000   0.000
 N1B  C2B #16    C3B #18    N2B      39  63  64  66     0       1.507     0.005   0.000   7.000   0.000
 N1B  C2B #16    C3B #18    N4B      39  63  64  45     0    -175.785     0.038   0.000   7.000   0.000
 N1B  C2B #16    N3B #19    O1B      39  63  45  32     0    -157.177     0.271   0.000   1.800   0.000
 N1B  C2B #16    N3B #19    O2B      39  63  45  32     0      19.908     0.209   0.000   1.800   0.000
 N2B  C1B #13    N1B #14    C2B      66  63  39  63     0       1.402     0.002   0.000   4.000   0.000
 N2B  C1B #13    N1B #14    H1B      66  63  39  23     0    -179.653     0.000   0.000   4.000   0.000
 N2B  C3B #18    C2B #16    N3B      66  64  63  45     0    -176.499     0.026   0.000   7.000   0.000
 N2B  C3B #18    N4B #20    O3B      66  64  45  32     0      47.040     0.964   0.000   1.800   0.000
 N2B  C3B #18    N4B #20    O4B      66  64  45  32     0    -131.159     1.020   0.000   1.800   0.000
 C2B  C3B #18    N4B #20    O3B      63  64  45  32     0    -135.916     0.871   0.000   1.800   0.000
 C2B  C3B #18    N4B #20    O4B      63  64  45  32     0      45.885     0.928   0.000   1.800   0.000
 H1B  N1B #14    C2B #16    C3B      23  39  63  64     0     179.352     0.001   0.000   4.000   0.000
 H1B  N1B #14    C2B #16    N3B      23  39  63  45     0      -2.379     0.007   0.000   4.000   0.000
 C3B  C2B #16    N3B #19    O1B      64  63  45  32     0      20.576     0.222   0.000   1.800   0.000
 C3B  C2B #16    N3B #19    O2B      64  63  45  32     0    -162.339     0.166   0.000   1.800   0.000
 N3B  C2B #16    C3B #18    N4B      45  63  64  45     0       6.210     0.082   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.7074


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.178    13.080    37.671   -24.592    -6.203     9.302

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #6      C1 #1       3.546    0.067    0.431   -0.365   12.399  4.115  0.069 
 N3 #6      N2 #5       3.649   -0.059    0.135   -0.194  -36.543  3.850  0.068 
 N4 #7      C1 #1       3.513    0.094    0.482   -0.388   12.529  4.115  0.069 
 N4 #7      N1 #4       3.592   -0.013    0.281   -0.294    2.182  4.006  0.072 
 N4 #7      N3 #6       3.216    0.445    1.067   -0.622   70.352  4.028  0.072 
 O1 #8      C1 #1       4.421   -0.047    0.015   -0.062   -7.203  3.955  0.064 
 O1 #8      C3 #3       2.912    1.271    2.205   -0.933  -13.390  3.955  0.064 
 O1 #8      N1 #4       3.480   -0.032    0.229   -0.261   -1.218  3.823  0.071 
 O1 #8      N4 #7       3.056    0.476    1.103   -0.627  -53.433  3.850  0.070 
 O2 #9      C1 #1       4.022   -0.063    0.052   -0.115   -7.909  3.955  0.064 
 O2 #9      C3 #3       3.551   -0.013    0.246   -0.260  -11.011  3.955  0.064 
 O2 #9      N1 #4       2.691    2.349    3.714   -1.365   -1.568  3.823  0.071 
 O2 #9      N4 #7       4.381   -0.047    0.013   -0.060  -37.447  3.850  0.070 
 O3 #10     C1 #1       4.066   -0.062    0.045   -0.107   -7.824  3.955  0.064 
 O3 #10     C2 #2       3.486    0.015    0.307   -0.293    2.622  3.955  0.064 
 O3 #10     N1 #4       4.404   -0.045    0.011   -0.056   -1.287  3.823  0.071 
 O3 #10     N2 #5       2.855    0.557    1.249   -0.691   25.198  3.620  0.074 
 O3 #10     N3 #6       4.231   -0.055    0.021   -0.075  -38.720  3.850  0.070 
 O3 #10     O1 #8       3.939   -0.062    0.025   -0.088   22.508  3.620  0.076 
 O4 #11     C1 #1       4.328   -0.051    0.020   -0.071   -7.356  3.955  0.064 
 O4 #11     C2 #2       2.966    1.002    1.831   -0.829    3.074  3.955  0.064 
 O4 #11     N1 #4       4.167   -0.057    0.023   -0.080   -1.360  3.823  0.071 
 O4 #11     N2 #5       3.415   -0.062    0.155   -0.217   21.126  3.620  0.074 
 O4 #11     N3 #6       3.251    0.132    0.553   -0.421  -50.221  3.850  0.070 
 O4 #11     O1 #8       2.937    0.352    0.945   -0.593   30.059  3.620  0.076 
 H1 #12     C3 #3       3.174   -0.023    0.075   -0.099    6.387  3.403  0.031 
 H1 #12     N3 #6       2.745    0.107    0.339   -0.232   23.097  3.321  0.034 
 H1 #12     O2 #9       2.553   -0.018    0.014   -0.032  -17.909  2.494  0.019 
 C1B #13    C2 #2       3.567    0.103    0.491   -0.388   -0.919  4.193  0.068 
 C1B #13    C3 #3       3.534    0.134    0.547   -0.412    3.968  4.193  0.068 
 C1B #13    H1 #12      2.769    0.137    0.376   -0.239    4.449  3.403  0.031 
 N1B #14    C2 #2       4.649   -0.047    0.013   -0.060   -0.168  4.095  0.069 
 N1B #14    C3 #3       4.270   -0.065    0.040   -0.105    0.781  4.095  0.069 
 N1B #14    N1 #4       3.719   -0.055    0.172   -0.226    0.073  3.984  0.072 
 N1B #14    N2 #5       2.931    0.796    1.569   -0.773   -1.568  3.823  0.069 
 N2B #15    C2 #2       4.254   -0.054    0.025   -0.078    3.123  3.955  0.063 
 N2B #15    N1 #4       2.931    0.796    1.569   -0.772   -1.568  3.823  0.069 
 N2B #15    N2 #5       3.647   -0.072    0.066   -0.138   21.531  3.620  0.072 
 C2B #16    C1 #1       3.567    0.103    0.491   -0.388   -0.919  4.193  0.068 
 C2B #16    N1 #4       4.649   -0.047    0.013   -0.060   -0.168  4.095  0.069 
 C2B #16    N2 #5       4.254   -0.054    0.025   -0.078    3.123  3.955  0.063 
 H1B #17    C1 #1       2.769    0.137    0.376   -0.239    4.449  3.403  0.031 
 C3B #18    C1 #1       3.534    0.135    0.547   -0.412    3.968  4.193  0.068 
 C3B #18    N1 #4       4.270   -0.065    0.040   -0.105    0.781  4.095  0.069 
 C3B #18    H1B #17     3.174   -0.023    0.075   -0.099    6.387  3.403  0.031 
 N3B #19    C1B #13     3.546    0.067    0.431   -0.365   12.399  4.115  0.069 
 N3B #19    N2B #15     3.649   -0.059    0.135   -0.194  -36.543  3.850  0.068 
 N3B #19    H1B #17     2.745    0.107    0.339   -0.232   23.098  3.321  0.034 
 N4B #20    C1B #13     3.513    0.094    0.482   -0.388   12.529  4.115  0.069 
 N4B #20    N1B #14     3.592   -0.013    0.281   -0.294    2.182  4.006  0.072 
 N4B #20    N3B #19     3.216    0.445    1.067   -0.622   70.351  4.028  0.072 
 O1B #21    C1B #13     4.421   -0.047    0.015   -0.062   -7.203  3.955  0.064 
 O1B #21    N1B #14     3.480   -0.032    0.229   -0.261   -1.218  3.823  0.071 
 O1B #21    C3B #18     2.912    1.271    2.205   -0.933  -13.389  3.955  0.064 
 O1B #21    N4B #20     3.056    0.476    1.103   -0.627  -53.433  3.850  0.070 
 O2B #22    C1B #13     4.022   -0.063    0.052   -0.115   -7.909  3.955  0.064 
 O2B #22    N1B #14     2.691    2.349    3.714   -1.365   -1.568  3.823  0.071 
 O2B #22    H1B #17     2.553   -0.018    0.014   -0.032  -17.909  2.494  0.019 
 O2B #22    C3B #18     3.551   -0.013    0.246   -0.260  -11.011  3.955  0.064 
 O2B #22    N4B #20     4.381   -0.047    0.013   -0.060  -37.447  3.850  0.070 
 O3B #23    C1B #13     4.066   -0.062    0.045   -0.107   -7.824  3.955  0.064 
 O3B #23    N1B #14     4.404   -0.045    0.011   -0.056   -1.287  3.823  0.071 
 O3B #23    N2B #15     2.855    0.557    1.249   -0.691   25.198  3.620  0.074 
 O3B #23    C2B #16     3.486    0.015    0.307   -0.293    2.622  3.955  0.064 
 O3B #23    N3B #19     4.231   -0.055    0.021   -0.075  -38.720  3.850  0.070 
 O3B #23    O1B #21     3.939   -0.062    0.025   -0.088   22.508  3.620  0.076 
 O4B #24    C1B #13     4.328   -0.051    0.020   -0.071   -7.356  3.955  0.064 
 O4B #24    N1B #14     4.167   -0.057    0.023   -0.080   -1.360  3.823  0.071 
 O4B #24    N2B #15     3.415   -0.062    0.155   -0.217   21.126  3.620  0.074 
 O4B #24    C2B #16     2.966    1.002    1.831   -0.829    3.074  3.955  0.064 
 O4B #24    N3B #19     3.251    0.132    0.553   -0.421  -50.221  3.850  0.070 
 O4B #24    O1B #21     2.937    0.352    0.944   -0.593   30.059  3.620  0.076 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEVDIJ

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  0 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    CL2 #2       12    O1 #3        32    C1 #4        22
 C2 #5         1    P1 #6        25    C3 #7         1    C4 #8        22
 C5 #9        22    C6 #10        1    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    C12 #16      37
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     CL2 #2      CL     O1 #3       OP     C1 #4       CR3R
 C2 #5       CR     P1 #6       PO     C3 #7       CR     C4 #8       CR3R
 C5 #9       CR3R   C6 #10      CR     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     C12 #16     CB  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.227    CL2 #2    -0.227    O1 #3     -0.700    C1 #4     -0.190
 C2 #5      0.095    P1 #6      0.839    C3 #7      0.095    C4 #8     -0.195
 C5 #9      0.455    C6 #10     0.095    C7 #11    -0.139    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    C12 #16   -0.150
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.100    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.150    H10 #26    0.150    H11 #27    0.150    H12 #28    0.150
 H13 #29    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    CL2 #2     0.000    O1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    P1 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    C12 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     60.52869
 
 Bond Stretching          2.38267
 Angle Bending            6.00605
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.17977
 Bond Torsion
     Rotatable Bonds      0.62749
     Ring Bonds          10.83089
     Total Torsion       11.45838
 Nonbonded
     vdW Repulsion       49.38334
     vdW Attraction     -30.68822
     Net vdW             18.69513
 Electrostatic           22.16623
 
     RMS gradient =  6.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C5 #9         12   22     0      1.759    1.750    0.009     0.016     3.056
 CL2 #2     C5 #9         12   22     0      1.767    1.750    0.017     0.058     3.056
 O1 #3      P1 #6         32   25     0      1.511    1.510    0.001     0.000     8.296
 C1 #4      C2 #5         22    1     0      1.521    1.482    0.039     0.430     4.286
 C1 #4      C4 #8         22   22     0      1.519    1.499    0.020     0.112     3.969
 C1 #4      C5 #9         22   22     0      1.525    1.499    0.026     0.177     3.969
 C1 #4      C6 #10        22    1     0      1.507    1.482    0.025     0.183     4.286
 C2 #5      P1 #6          1   25     0      1.815    1.810    0.005     0.005     2.980
 C2 #5      H1 #17         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2 #5      H2 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 P1 #6      C3 #7         25    1     0      1.813    1.810    0.003     0.002     2.980
 P1 #6      C7 #11        25   37     0      1.761    1.755    0.006     0.011     3.586
 C3 #7      C4 #8          1   22     0      1.502    1.482    0.020     0.117     4.286
 C3 #7      H3 #19         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #7      H4 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #8      C5 #9         22   22     0      1.511    1.499    0.012     0.038     3.969
 C4 #8      H5 #21        22    5     0      1.084    1.082    0.002     0.001     5.191
 C6 #10     H6 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #10     H7 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #10     H8 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #11     C8 #12        37   37     0      1.402    1.374    0.028     0.299     5.573
 C7 #11     C12 #16       37   37     0      1.400    1.374    0.026     0.265     5.573
 C8 #12     C9 #13        37   37     0      1.395    1.374    0.021     0.176     5.573
 C8 #12     H9 #25        37    5     0      1.090    1.084    0.006     0.013     5.306
 C9 #13     C10 #14       37   37     0      1.392    1.374    0.018     0.129     5.573
 C9 #13     H10 #26       37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #14    C11 #15       37   37     0      1.393    1.374    0.019     0.137     5.573
 C10 #14    H11 #27       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #15    C12 #16       37   37     0      1.397    1.374    0.023     0.196     5.573
 C11 #15    H12 #28       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #16    H13 #29       37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.3827


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      C4     1   22   22    0     112.341    118.246     -5.905      0.693      0.871
 C2   C1 #4      C5     1   22   22    0     120.847    118.246      2.601      0.127      0.871
 C2   C1 #4      C6     1   22    1    0     113.851    116.483     -2.632      0.140      0.903
 C4   C1 #4      C5    22   22   22    3      59.512     60.000     -0.488      0.001      0.171
 C4   C1 #4      C6    22   22    1    0     117.891    118.246     -0.355      0.002      0.871
 C5   C1 #4      C6    22   22    1    0     120.624    118.246      2.378      0.106      0.871
 C1   C2 #5      P1    22    1   25    0     103.590    107.293     -3.703      0.273      0.885
 C1   C2 #5      H1    22    1    5    0     112.085    110.380      1.705      0.039      0.618
 C1   C2 #5      H2    22    1    5    0     112.523    110.380      2.143      0.061      0.618
 P1   C2 #5      H1    25    1    5    0     111.799    109.486      2.313      0.056      0.487
 P1   C2 #5      H2    25    1    5    0     109.474    109.486     -0.012      0.000      0.487
 H1   C2 #5      H2     5    1    5    0     107.401    108.836     -1.435      0.024      0.516
 O1   P1 #6      C2    32   25    1    0     109.418    107.891      1.527      0.060      1.186
 O1   P1 #6      C3    32   25    1    0     109.469    107.891      1.578      0.064      1.186
 O1   P1 #6      C7    32   25   37    0     116.500    113.430      3.070      0.222      1.097
 C2   P1 #6      C3     1   25    1    0      96.685     99.158     -2.473      0.146      1.072
 C2   P1 #6      C7     1   25   37    0     111.419    104.924      6.495      0.858      0.972
 C3   P1 #6      C7     1   25   37    0     111.562    104.924      6.638      0.895      0.972
 P1   C3 #7      C4    25    1   22    0     103.962    107.293     -3.331      0.220      0.885
 P1   C3 #7      H3    25    1    5    0     109.659    109.486      0.173      0.000      0.487
 P1   C3 #7      H4    25    1    5    0     112.049    109.486      2.563      0.069      0.487
 C4   C3 #7      H3    22    1    5    0     111.227    110.380      0.847      0.010      0.618
 C4   C3 #7      H4    22    1    5    0     111.998    110.380      1.618      0.035      0.618
 H3   C3 #7      H4     5    1    5    0     107.946    108.836     -0.890      0.009      0.516
 C1   C4 #8      C3    22   22    1    0     114.040    118.246     -4.206      0.348      0.871
 C1   C4 #8      C5    22   22   22    3      60.420     60.000      0.420      0.001      0.171
 C1   C4 #8      H5    22   22    5    0     118.548    117.875      0.673      0.006      0.583
 C3   C4 #8      C5     1   22   22    0     123.902    118.246      5.656      0.587      0.871
 C3   C4 #8      H5     1   22    5    0     111.873    111.788      0.085      0.000      0.604
 C5   C4 #8      H5    22   22    5    0     118.424    117.875      0.549      0.004      0.583
 CL1  C5 #9      CL2   12   22   12    0     111.487    114.988     -3.501      0.294      1.067
 CL1  C5 #9      C1    12   22   22    0     120.317    117.971      2.346      0.110      0.925
 CL1  C5 #9      C4    12   22   22    0     119.748    117.971      1.777      0.063      0.925
 CL2  C5 #9      C1    12   22   22    0     119.790    117.971      1.819      0.066      0.925
 CL2  C5 #9      C4    12   22   22    0     116.660    117.971     -1.311      0.035      0.925
 C1   C5 #9      C4    22   22   22    3      60.068     60.000      0.068      0.000      0.171
 C1   C6 #10     H6    22    1    5    0     110.420    110.380      0.040      0.000      0.618
 C1   C6 #10     H7    22    1    5    0     112.881    110.380      2.501      0.083      0.618
 C1   C6 #10     H8    22    1    5    0     110.023    110.380     -0.357      0.002      0.618
 H6   C6 #10     H7     5    1    5    0     106.841    108.836     -1.995      0.046      0.516
 H6   C6 #10     H8     5    1    5    0     108.207    108.836     -0.629      0.004      0.516
 H7   C6 #10     H8     5    1    5    0     108.306    108.836     -0.530      0.003      0.516
 P1   C7 #11     C8    25   37   37    0     119.292    121.600     -2.308      0.085      0.718
 P1   C7 #11     C12   25   37   37    0     122.214    121.600      0.614      0.006      0.718
 C8   C7 #11     C12   37   37   37    0     118.494    119.977     -1.483      0.033      0.669
 C7   C8 #12     C9    37   37   37    0     120.898    119.977      0.921      0.012      0.669
 C7   C8 #12     H9    37   37    5    0     119.671    120.571     -0.900      0.010      0.563
 C9   C8 #12     H9    37   37    5    0     119.431    120.571     -1.140      0.016      0.563
 C8   C9 #13     C10   37   37   37    0     119.937    119.977     -0.040      0.000      0.669
 C8   C9 #13     H10   37   37    5    0     119.934    120.571     -0.637      0.005      0.563
 C10  C9 #13     H10   37   37    5    0     120.129    120.571     -0.442      0.002      0.563
 C9   C10 #14    C11   37   37   37    0     119.868    119.977     -0.109      0.000      0.669
 C9   C10 #14    H11   37   37    5    0     120.027    120.571     -0.544      0.004      0.563
 C11  C10 #14    H11   37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C10  C11 #15    C12   37   37   37    0     120.114    119.977      0.137      0.000      0.669
 C10  C11 #15    H12   37   37    5    0     119.873    120.571     -0.698      0.006      0.563
 C12  C11 #15    H12   37   37    5    0     120.013    120.571     -0.558      0.004      0.563
 C7   C12 #16    C11   37   37   37    0     120.689    119.977      0.712      0.007      0.669
 C7   C12 #16    H13   37   37    5    0     120.731    120.571      0.160      0.000      0.563
 C11  C12 #16    H13   37   37    5    0     118.580    120.571     -1.991      0.050      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.0061


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #4      C4     1   22   22    0     112.341     -5.905      0.039     -0.115      0.199
 C4   C1 #4      C2    22   22    1    0     112.341     -5.905      0.020     -0.012      0.039
 C2   C1 #4      C5     1   22   22    0     120.847      2.601      0.039      0.050      0.199
 C5   C1 #4      C2    22   22    1    0     120.847      2.601      0.026      0.007      0.039
 C2   C1 #4      C6     1   22    1    0     113.851     -2.632      0.039     -0.077      0.300
 C6   C1 #4      C2     1   22    1    0     113.851     -2.632      0.025     -0.050      0.300
 C4   C1 #4      C6    22   22    1    0     117.891     -0.355      0.020     -0.001      0.039
 C6   C1 #4      C4     1   22   22    0     117.891     -0.355      0.025     -0.004      0.199
 C5   C1 #4      C6    22   22    1    0     120.624      2.378      0.026      0.006      0.039
 C6   C1 #4      C5     1   22   22    0     120.624      2.378      0.025      0.030      0.199
 C1   C2 #5      P1    22    1   25    0     103.590     -3.703      0.039     -0.108      0.300
 P1   C2 #5      C1    25    1   22    0     103.590     -3.703      0.005     -0.023      0.500
 C1   C2 #5      H1    22    1    5    0     112.085      1.705      0.039      0.044      0.267
 H1   C2 #5      C1     5    1   22    0     112.085      1.705     -0.001      0.000      0.055
 C1   C2 #5      H2    22    1    5    0     112.523      2.143      0.039      0.056      0.267
 H2   C2 #5      C1     5    1   22    0     112.523      2.143      0.002      0.001      0.055
 P1   C2 #5      H1    25    1    5    0     111.799      2.313      0.005      0.010      0.350
 H1   C2 #5      P1     5    1   25    0     111.799      2.313     -0.001      0.000      0.050
 P1   C2 #5      H2    25    1    5    0     109.474     -0.012      0.005      0.000      0.350
 H2   C2 #5      P1     5    1   25    0     109.474     -0.012      0.002      0.000      0.050
 H1   C2 #5      H2     5    1    5    0     107.401     -1.435     -0.001      0.000      0.115
 H2   C2 #5      H1     5    1    5    0     107.401     -1.435      0.002     -0.001      0.115
 O1   P1 #6      C2    32   25    1    0     109.418      1.527      0.001      0.001      0.300
 C2   P1 #6      O1     1   25   32    0     109.418      1.527      0.005      0.006      0.300
 O1   P1 #6      C3    32   25    1    0     109.469      1.578      0.001      0.001      0.300
 C3   P1 #6      O1     1   25   32    0     109.469      1.578      0.003      0.003      0.300
 O1   P1 #6      C7    32   25   37    0     116.500      3.070      0.001      0.001      0.300
 C7   P1 #6      O1    37   25   32    0     116.500      3.070      0.006      0.015      0.300
 C2   P1 #6      C3     1   25    1    0      96.685     -2.473      0.005     -0.009      0.300
 C3   P1 #6      C2     1   25    1    0      96.685     -2.473      0.003     -0.005      0.300
 C2   P1 #6      C7     1   25   37    0     111.419      6.495      0.005      0.024      0.300
 C7   P1 #6      C2    37   25    1    0     111.419      6.495      0.006      0.032      0.300
 C3   P1 #6      C7     1   25   37    0     111.562      6.638      0.003      0.014      0.300
 C7   P1 #6      C3    37   25    1    0     111.562      6.638      0.006      0.032      0.300
 P1   C3 #7      C4    25    1   22    0     103.962     -3.331      0.003     -0.011      0.500
 C4   C3 #7      P1    22    1   25    0     103.962     -3.331      0.020     -0.050      0.300
 P1   C3 #7      H3    25    1    5    0     109.659      0.173      0.003      0.000      0.350
 H3   C3 #7      P1     5    1   25    0     109.659      0.173      0.001      0.000      0.050
 P1   C3 #7      H4    25    1    5    0     112.049      2.563      0.003      0.006      0.350
 H4   C3 #7      P1     5    1   25    0     112.049      2.563      0.000      0.000      0.050
 C4   C3 #7      H3    22    1    5    0     111.227      0.847      0.020      0.011      0.267
 H3   C3 #7      C4     5    1   22    0     111.227      0.847      0.001      0.000      0.055
 C4   C3 #7      H4    22    1    5    0     111.998      1.618      0.020      0.022      0.267
 H4   C3 #7      C4     5    1   22    0     111.998      1.618      0.000      0.000      0.055
 H3   C3 #7      H4     5    1    5    0     107.946     -0.890      0.001      0.000      0.115
 H4   C3 #7      H3     5    1    5    0     107.946     -0.890      0.000      0.000      0.115
 C1   C4 #8      C3    22   22    1    0     114.040     -4.206      0.020     -0.008      0.039
 C3   C4 #8      C1     1   22   22    0     114.040     -4.206      0.020     -0.042      0.199
 C1   C4 #8      H5    22   22    5    0     118.548      0.673      0.020      0.004      0.108
 H5   C4 #8      C1     5   22   22    0     118.548      0.673      0.002      0.001      0.181
 C3   C4 #8      C5     1   22   22    0     123.902      5.656      0.020      0.056      0.199
 C5   C4 #8      C3    22   22    1    0     123.902      5.656      0.012      0.006      0.039
 C3   C4 #8      H5     1   22    5    0     111.873      0.085      0.020      0.000      0.067
 H5   C4 #8      C3     5   22    1    0     111.873      0.085      0.002      0.000      0.174
 C5   C4 #8      H5    22   22    5    0     118.424      0.549      0.012      0.002      0.108
 H5   C4 #8      C5     5   22   22    0     118.424      0.549      0.002      0.000      0.181
 CL1  C5 #9      CL2   12   22   12    0     111.487     -3.501      0.009     -0.038      0.500
 CL2  C5 #9      CL1   12   22   12    0     111.487     -3.501      0.017     -0.073      0.500
 CL1  C5 #9      C1    12   22   22    0     120.317      2.346      0.009      0.026      0.500
 C1   C5 #9      CL1   22   22   12    0     120.317      2.346      0.026      0.045      0.300
 CL1  C5 #9      C4    12   22   22    0     119.748      1.777      0.009      0.019      0.500
 C4   C5 #9      CL1   22   22   12    0     119.748      1.777      0.012      0.016      0.300
 CL2  C5 #9      C1    12   22   22    0     119.790      1.819      0.017      0.038      0.500
 C1   C5 #9      CL2   22   22   12    0     119.790      1.819      0.026      0.035      0.300
 CL2  C5 #9      C4    12   22   22    0     116.660     -1.311      0.017     -0.027      0.500
 C4   C5 #9      CL2   22   22   12    0     116.660     -1.311      0.012     -0.011      0.300
 C1   C6 #10     H6    22    1    5    0     110.420      0.040      0.025      0.001      0.267
 H6   C6 #10     C1     5    1   22    0     110.420      0.040      0.003      0.000      0.055
 C1   C6 #10     H7    22    1    5    0     112.881      2.501      0.025      0.042      0.267
 H7   C6 #10     C1     5    1   22    0     112.881      2.501      0.001      0.000      0.055
 C1   C6 #10     H8    22    1    5    0     110.023     -0.357      0.025     -0.006      0.267
 H8   C6 #10     C1     5    1   22    0     110.023     -0.357      0.002      0.000      0.055
 H6   C6 #10     H7     5    1    5    0     106.841     -1.995      0.003     -0.001      0.115
 H7   C6 #10     H6     5    1    5    0     106.841     -1.995      0.001     -0.001      0.115
 H6   C6 #10     H8     5    1    5    0     108.207     -0.629      0.003      0.000      0.115
 H8   C6 #10     H6     5    1    5    0     108.207     -0.629      0.002      0.000      0.115
 H7   C6 #10     H8     5    1    5    0     108.306     -0.530      0.001      0.000      0.115
 H8   C6 #10     H7     5    1    5    0     108.306     -0.530      0.002      0.000      0.115
 P1   C7 #11     C8    25   37   37    0     119.292     -2.308      0.006     -0.019      0.500
 C8   C7 #11     P1    37   37   25    0     119.292     -2.308      0.028     -0.049      0.300
 P1   C7 #11     C12   25   37   37    0     122.214      0.614      0.006      0.005      0.500
 C12  C7 #11     P1    37   37   25    0     122.214      0.614      0.026      0.012      0.300
 C8   C7 #11     C12   37   37   37    0     118.494     -1.483      0.028      0.043     -0.411
 C12  C7 #11     C8    37   37   37    0     118.494     -1.483      0.026      0.040     -0.411
 C7   C8 #12     C9    37   37   37    0     120.898      0.921      0.028     -0.027     -0.411
 C9   C8 #12     C7    37   37   37    0     120.898      0.921      0.021     -0.020     -0.411
 C7   C8 #12     H9    37   37    5    0     119.671     -0.900      0.028     -0.016      0.250
 H9   C8 #12     C7     5   37   37    0     119.671     -0.900      0.006     -0.004      0.279
 C9   C8 #12     H9    37   37    5    0     119.431     -1.140      0.021     -0.015      0.250
 H9   C8 #12     C9     5   37   37    0     119.431     -1.140      0.006     -0.005      0.279
 C8   C9 #13     C10   37   37   37    0     119.937     -0.040      0.021      0.001     -0.411
 C10  C9 #13     C8    37   37   37    0     119.937     -0.040      0.018      0.001     -0.411
 C8   C9 #13     H10   37   37    5    0     119.934     -0.637      0.021     -0.009      0.250
 H10  C9 #13     C8     5   37   37    0     119.934     -0.637      0.003     -0.001      0.279
 C10  C9 #13     H10   37   37    5    0     120.129     -0.442      0.018     -0.005      0.250
 H10  C9 #13     C10    5   37   37    0     120.129     -0.442      0.003     -0.001      0.279
 C9   C10 #14    C11   37   37   37    0     119.868     -0.109      0.018      0.002     -0.411
 C11  C10 #14    C9    37   37   37    0     119.868     -0.109      0.019      0.002     -0.411
 C9   C10 #14    H11   37   37    5    0     120.027     -0.544      0.018     -0.006      0.250
 H11  C10 #14    C9     5   37   37    0     120.027     -0.544      0.003     -0.001      0.279
 C11  C10 #14    H11   37   37    5    0     120.105     -0.466      0.019     -0.006      0.250
 H11  C10 #14    C11    5   37   37    0     120.105     -0.466      0.003     -0.001      0.279
 C10  C11 #15    C12   37   37   37    0     120.114      0.137      0.019     -0.003     -0.411
 C12  C11 #15    C10   37   37   37    0     120.114      0.137      0.023     -0.003     -0.411
 C10  C11 #15    H12   37   37    5    0     119.873     -0.698      0.019     -0.008      0.250
 H12  C11 #15    C10    5   37   37    0     119.873     -0.698      0.003     -0.002      0.279
 C12  C11 #15    H12   37   37    5    0     120.013     -0.558      0.023     -0.008      0.250
 H12  C11 #15    C12    5   37   37    0     120.013     -0.558      0.003     -0.001      0.279
 C7   C12 #16    C11   37   37   37    0     120.689      0.712      0.026     -0.019     -0.411
 C11  C12 #16    C7    37   37   37    0     120.689      0.712      0.023     -0.017     -0.411
 C7   C12 #16    H13   37   37    5    0     120.731      0.160      0.026      0.003      0.250
 H13  C12 #16    C7     5   37   37    0     120.731      0.160      0.002      0.000      0.279
 C11  C12 #16    H13   37   37    5    0     118.580     -1.991      0.023     -0.028      0.250
 H13  C12 #16    C11    5   37   37    0     118.580     -1.991      0.002     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1798


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   C7   C8   C12 #16       25 37 37 37         0.000       0.000      0.035
 P1   C7   C12  C8 #12        25 37 37 37         0.000       0.000      0.035
 C8   C7   C12  P1 #6         37 37 37 25         0.000       0.000      0.035
 C7   C8   C9   H9 #25        37 37 37  5         0.000       0.000      0.015
 C7   C8   H9   C9 #13        37 37  5 37         0.000       0.000      0.015
 C9   C8   H9   C7 #11        37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H10 #26       37 37 37  5         0.000       0.000      0.015
 C8   C9   H10  C10 #14       37 37  5 37         0.000       0.000      0.015
 C10  C9   H10  C8 #12        37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H11 #27       37 37 37  5         0.000       0.000      0.015
 C9   C10  H11  C11 #15       37 37  5 37         0.000       0.000      0.015
 C11  C10  H11  C9 #13        37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H12 #28       37 37 37  5         0.000       0.000      0.015
 C10  C11  H12  C12 #16       37 37  5 37         0.000       0.000      0.015
 C12  C11  H12  C10 #14       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  H13 #29       37 37 37  5         0.000       0.000      0.015
 C7   C12  H13  C11 #15       37 37  5 37         0.000       0.000      0.015
 C11  C12  H13  C7 #11        37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C5 #9      C1 #4      C2       12  22  22   1     0       9.729     0.221   0.000   0.000   0.236
 CL1  C5 #9      C1 #4      C4       12  22  22  22     0     109.061     0.217   0.000   0.000   0.236
 CL1  C5 #9      C1 #4      C6       12  22  22   1     0    -144.541     0.151   0.000   0.000   0.236
 CL1  C5 #9      C4 #8      C1       12  22  22  22     0    -109.989     0.220   0.000   0.000   0.236
 CL1  C5 #9      C4 #8      C3       12  22  22   1     0      -9.449     0.222   0.000   0.000   0.236
 CL1  C5 #9      C4 #8      H5       12  22  22   5     0     141.492     0.169   0.000   0.000   0.236
 CL2  C5 #9      C1 #4      C2       12  22  22   1     0     155.183     0.086   0.000   0.000   0.236
 CL2  C5 #9      C1 #4      C4       12  22  22  22     0    -105.485     0.204   0.000   0.000   0.236
 CL2  C5 #9      C1 #4      C6       12  22  22   1     0       0.913     0.236   0.000   0.000   0.236
 CL2  C5 #9      C4 #8      C1       12  22  22  22     0     110.635     0.222   0.000   0.000   0.236
 CL2  C5 #9      C4 #8      C3       12  22  22   1     0    -148.825     0.125   0.000   0.000   0.236
 CL2  C5 #9      C4 #8      H5       12  22  22   5     0       2.116     0.235   0.000   0.000   0.236
 O1   P1 #6      C2 #5      C1       32  25   1  22     0      85.042     0.111   0.000   0.000   0.300
 O1   P1 #6      C2 #5      H1       32  25   1   5     0    -154.074     0.059   0.000  -0.130   0.214
 O1   P1 #6      C2 #5      H2       32  25   1   5     0     -35.189     0.035   0.000  -0.130   0.214
 O1   P1 #6      C3 #7      C4       32  25   1  22     0     -86.579     0.123   0.000   0.000   0.300
 O1   P1 #6      C3 #7      H3       32  25   1   5     0      32.433     0.056   0.000  -0.130   0.214
 O1   P1 #6      C3 #7      H4       32  25   1   5     0     152.281     0.066   0.000  -0.130   0.214
 O1   P1 #6      C7 #11     C8       32  25  37  37     0       0.445     0.000   0.000   0.000   0.000
 O1   P1 #6      C7 #11     C12      32  25  37  37     0    -179.572     0.000   0.000   0.000   0.000
 C1   C2 #5      P1 #6      C3       22   1  25   1     5     -28.357     0.136   0.000   0.000   0.251
 C1   C2 #5      P1 #6      C7       22   1  25  37     0    -144.680     0.191   0.000   0.000   0.300
 C1   C4 #8      C3 #7      P1       22  22   1  25     5     -17.337     0.191   0.000   0.000   0.236
 C1   C4 #8      C3 #7      H3       22  22   1   5     0    -135.272     0.200   0.000   0.000   0.236
 C1   C4 #8      C3 #7      H4       22  22   1   5     0     103.837     0.196   0.000   0.000   0.236
 C1   C5 #9      C4 #8      C3       22  22  22   1     0     100.540     0.180   0.000   0.000   0.236
 C1   C5 #9      C4 #8      H5       22  22  22   5     0    -108.519     0.215   0.000   0.000   0.236
 C2   C1 #4      C4 #8      C3        1  22  22   1     5      -3.024     0.235   0.000   0.000   0.236
 C2   C1 #4      C4 #8      C5        1  22  22  22     0     113.662     0.230   0.000   0.000   0.236
 C2   C1 #4      C4 #8      H5        1  22  22   5     0    -138.021     0.187   0.000   0.000   0.236
 C2   C1 #4      C5 #9      C4        1  22  22  22     0     -99.332     0.173   0.000   0.000   0.236
 C2   C1 #4      C6 #10     H6        1  22   1   5     0      46.236     0.029   0.000   0.000   0.236
 C2   C1 #4      C6 #10     H7        1  22   1   5     0     165.752     0.031   0.000   0.000   0.236
 C2   C1 #4      C6 #10     H8        1  22   1   5     0     -73.140     0.027   0.000   0.000   0.236
 C2   P1 #6      C3 #7      C4        1  25   1  22     5      26.778     0.147   0.000   0.000   0.251
 C2   P1 #6      C3 #7      H3        1  25   1   5     0     145.790     0.191   0.000   0.152   0.235
 C2   P1 #6      C3 #7      H4        1  25   1   5     0     -94.362     0.295   0.000   0.152   0.235
 C2   P1 #6      C7 #11     C8        1  25  37  37     0    -126.041     0.000   0.000   0.000   0.000
 C2   P1 #6      C7 #11     C12       1  25  37  37     0      53.942     0.000   0.000   0.000   0.000
 P1   C2 #5      C1 #4      C4       25   1  22  22     5      21.725     0.168   0.000   0.000   0.236
 P1   C2 #5      C1 #4      C5       25   1  22  22     0      88.554     0.109   0.000   0.000   0.236
 P1   C2 #5      C1 #4      C6       25   1  22   1     0    -115.554     0.233   0.000   0.000   0.236
 P1   C3 #7      C4 #8      C5       25   1  22  22     0     -86.760     0.098   0.000   0.000   0.236
 P1   C3 #7      C4 #8      H5       25   1  22   5     0     120.646     0.236   0.000   0.000   0.236
 P1   C7 #11     C8 #12     C9       25  37  37  37     0     179.979     0.000   0.000   7.000   0.000
 P1   C7 #11     C8 #12     H9       25  37  37   5     0      -0.025     0.000   0.000   7.000   0.000
 P1   C7 #11     C12 #16    C11      25  37  37  37     0    -179.978     0.000   0.000   7.000   0.000
 P1   C7 #11     C12 #16    H13      25  37  37   5     0       0.027     0.000   0.000   7.000   0.000
 C3   P1 #6      C2 #5      H1        1  25   1   5     0      92.527     0.285   0.000   0.152   0.235
 C3   P1 #6      C2 #5      H2        1  25   1   5     0    -148.588     0.167   0.000   0.152   0.235
 C3   P1 #6      C7 #11     C8        1  25  37  37     0     127.133     0.000   0.000   0.000   0.000
 C3   P1 #6      C7 #11     C12       1  25  37  37     0     -52.883     0.000   0.000   0.000   0.000
 C3   C4 #8      C1 #4      C5        1  22  22  22     0    -116.685     0.234   0.000   0.000   0.236
 C3   C4 #8      C1 #4      C6        1  22  22   1     0     132.385     0.212   0.000   0.000   0.236
 C4   C1 #4      C2 #5      H1       22  22   1   5     0     -98.965     0.171   0.000   0.000   0.236
 C4   C1 #4      C2 #5      H2       22  22   1   5     0     139.861     0.178   0.000   0.000   0.236
 C4   C1 #4      C6 #10     H6       22  22   1   5     0     -88.531     0.109   0.000   0.000   0.236
 C4   C1 #4      C6 #10     H7       22  22   1   5     0      30.985     0.112   0.000   0.000   0.236
 C4   C1 #4      C6 #10     H8       22  22   1   5     0     152.094     0.105   0.000   0.000   0.236
 C4   C3 #7      P1 #6      C7       22   1  25  37     0     142.988     0.204   0.000   0.000   0.300
 C4   C5 #9      C1 #4      C6       22  22  22   1     0     106.398     0.207   0.000   0.000   0.236
 C5   C1 #4      C2 #5      H1       22  22   1   5     0     -32.136     0.105   0.000   0.000   0.236
 C5   C1 #4      C2 #5      H2       22  22   1   5     0    -153.311     0.098   0.000   0.000   0.236
 C5   C1 #4      C4 #8      H5       22  22  22   5     0     108.317     0.215   0.000   0.000   0.236
 C5   C1 #4      C6 #10     H6       22  22   1   5     0    -157.813     0.071   0.000   0.000   0.236
 C5   C1 #4      C6 #10     H7       22  22   1   5     0     -38.297     0.068   0.000   0.000   0.236
 C5   C1 #4      C6 #10     H8       22  22   1   5     0      82.812     0.075   0.000   0.000   0.236
 C5   C4 #8      C1 #4      C6       22  22  22   1     0    -110.929     0.223   0.000   0.000   0.236
 C5   C4 #8      C3 #7      H3       22  22   1   5     0     155.305     0.086   0.000   0.000   0.236
 C5   C4 #8      C3 #7      H4       22  22   1   5     0      34.414     0.091   0.000   0.000   0.236
 C6   C1 #4      C2 #5      H1        1  22   1   5     0     123.756     0.234   0.000   0.000   0.236
 C6   C1 #4      C2 #5      H2        1  22   1   5     0       2.581     0.235   0.000   0.000   0.236
 C6   C1 #4      C4 #8      H5        1  22  22   5     0      -2.612     0.235   0.000   0.000   0.236
 C7   P1 #6      C2 #5      H1       37  25   1   5     0     -23.797     0.198   0.000   0.000   0.300
 C7   P1 #6      C2 #5      H2       37  25   1   5     0      95.089     0.189   0.000   0.000   0.300
 C7   P1 #6      C3 #7      H3       37  25   1   5     0     -98.000     0.211   0.000   0.000   0.300
 C7   P1 #6      C3 #7      H4       37  25   1   5     0      21.848     0.212   0.000   0.000   0.300
 C7   C8 #12     C9 #13     C10      37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H10      37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C7   C12 #16    C11 #15    C10      37  37  37  37     0      -0.004     0.000   0.000   7.000   0.000
 C7   C12 #16    C11 #15    H12      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C7 #11     C12 #16    C11      37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C8   C7 #11     C12 #16    H13      37  37  37   5     0    -179.989     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H11      37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     C12      37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #15    C12      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H12      37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H9       37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C10  C11 #15    C12 #16    H13      37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H10      37  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 C12  C7 #11     C8 #12     H9       37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 C12  C11 #15    C10 #14    H11      37  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H5        5   1  22   5     0       2.712     0.235   0.000   0.000   0.236
 H4   C3 #7      C4 #8      H5        5   1  22   5     0    -118.179     0.235   0.000   0.000   0.236
 H9   C8 #12     C9 #13     H10       5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H10  C9 #13     C10 #14    H11       5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H11  C10 #14    C11 #15    H12       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H12  C11 #15    C12 #16    H13       5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.4584


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    41.489    18.695    49.383   -30.688    22.166     0.627

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      O1 #3       3.317    0.049    0.393   -0.344    9.837  3.823  0.068 
 C2 #5      CL1 #1      3.208    0.831    2.001   -1.170   -1.651  4.017  0.136 
 C2 #5      CL2 #2      4.221   -0.125    0.072   -0.197   -1.259  4.017  0.136 
 P1 #6      CL1 #1      3.936   -0.258    0.253   -0.511  -15.887  3.930  0.258 
 C3 #7      CL1 #1      3.241    0.694    1.789   -1.095   -1.634  4.017  0.136 
 C3 #7      CL2 #2      4.157   -0.130    0.087   -0.217   -1.278  4.017  0.136 
 C4 #8      O1 #3       3.329    0.041    0.377   -0.336   10.062  3.823  0.068 
 C5 #9      P1 #6       3.487   -0.037    0.476   -0.512   26.860  3.869  0.130 
 C6 #10     CL1 #1      4.160   -0.130    0.087   -0.216   -1.277  4.017  0.136 
 C6 #10     CL2 #2      3.179    0.969    2.211   -1.241   -1.666  4.017  0.136 
 C6 #10     O1 #3       3.851   -0.068    0.057   -0.125   -5.661  3.795  0.069 
 C6 #10     P1 #6       3.694   -0.123    0.216   -0.339    5.302  3.842  0.131 
 C6 #10     C3 #7       3.763   -0.062    0.120   -0.182    0.589  3.938  0.068 
 C7 #11     CL1 #1      4.464   -0.115    0.052   -0.167    2.324  4.142  0.136 
 C7 #11     C1 #4       4.094   -0.067    0.067   -0.134    1.587  4.095  0.067 
 C7 #11     C4 #8       4.073   -0.067    0.072   -0.139    1.637  4.095  0.067 
 C7 #11     C5 #9       4.667   -0.045    0.012   -0.057   -4.449  4.095  0.067 
 C8 #12     O1 #3       3.124    0.473    1.067   -0.594    8.239  3.955  0.064 
 C8 #12     C2 #5       4.056   -0.067    0.071   -0.137   -0.864  4.075  0.067 
 C8 #12     C3 #7       4.065   -0.067    0.069   -0.135   -0.863  4.075  0.067 
 C9 #13     O1 #3       4.517   -0.042    0.011   -0.054    7.634  3.955  0.064 
 C9 #13     P1 #6       4.044   -0.123    0.106   -0.230   -7.656  3.995  0.125 
 C10 #14    P1 #6       4.571   -0.081    0.021   -0.103   -9.043  3.995  0.125 
 C10 #14    C7 #11      2.810    3.754    5.542   -1.789    1.816  4.193  0.068 
 C11 #15    P1 #6       4.069   -0.123    0.098   -0.221   -7.609  3.995  0.125 
 C11 #15    C8 #12      2.782    4.136    6.041   -1.905    1.979  4.193  0.068 
 C12 #16    CL1 #1      3.976   -0.127    0.230   -0.357    2.813  4.142  0.136 
 C12 #16    O1 #3       4.069   -0.062    0.045   -0.107    6.348  3.955  0.064 
 C12 #16    C1 #4       4.513   -0.052    0.019   -0.071    2.074  4.095  0.067 
 C12 #16    C2 #5       3.458    0.109    0.497   -0.387   -1.012  4.075  0.067 
 C12 #16    C3 #7       3.451    0.116    0.508   -0.392   -1.014  4.075  0.067 
 C12 #16    C4 #8       4.478   -0.054    0.021   -0.074    2.145  4.095  0.067 
 C12 #16    C5 #9       4.704   -0.043    0.011   -0.054   -4.763  4.095  0.067 
 C12 #16    C9 #13      2.787    4.070    5.955   -1.885    1.975  4.193  0.068 
 H1 #17     CL1 #1      2.748    0.969    1.706   -0.736    0.000  3.713  0.053 
 H1 #17     O1 #3       3.615   -0.030    0.014   -0.043    0.000  3.368  0.034 
 H1 #17     C3 #7       3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H1 #17     C4 #8       3.120    0.030    0.178   -0.148    0.000  3.633  0.027 
 H1 #17     C5 #9       2.803    0.290    0.585   -0.295    0.000  3.633  0.027 
 H1 #17     C6 #10      3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H1 #17     C7 #11      2.979    0.198    0.433   -0.235    0.000  3.793  0.025 
 H1 #17     C12 #16     3.041    0.141    0.347   -0.206    0.000  3.793  0.025 
 H2 #18     CL1 #1      4.198   -0.036    0.011   -0.047    0.000  3.713  0.053 
 H2 #18     O1 #3       2.808    0.090    0.314   -0.225    0.000  3.368  0.034 
 H2 #18     C3 #7       3.632   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H2 #18     C4 #8       3.392   -0.021    0.065   -0.086    0.000  3.633  0.027 
 H2 #18     C5 #9       3.537   -0.027    0.039   -0.065    0.000  3.633  0.027 
 H2 #18     C6 #10      2.576    0.773    1.260   -0.487    0.000  3.599  0.028 
 H2 #18     C7 #11      3.468   -0.013    0.076   -0.088    0.000  3.793  0.025 
 H3 #19     O1 #3       2.796    0.099    0.330   -0.231    0.000  3.368  0.034 
 H3 #19     C1 #4       3.363   -0.018    0.072   -0.091    0.000  3.633  0.027 
 H3 #19     C2 #5       3.620   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H3 #19     C5 #9       3.528   -0.027    0.040   -0.066    0.000  3.633  0.027 
 H3 #19     C7 #11      3.495   -0.015    0.069   -0.084    0.000  3.793  0.025 
 H4 #20     CL1 #1      2.828    0.666    1.280   -0.614    0.000  3.713  0.053 
 H4 #20     O1 #3       3.611   -0.030    0.014   -0.044    0.000  3.368  0.034 
 H4 #20     C1 #4       3.166    0.016    0.150   -0.134    0.000  3.633  0.027 
 H4 #20     C2 #5       3.237   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H4 #20     C5 #9       2.843    0.233    0.502   -0.269    0.000  3.633  0.027 
 H4 #20     C7 #11      2.978    0.199    0.435   -0.236    0.000  3.793  0.025 
 H4 #20     C12 #16     3.035    0.146    0.354   -0.209    0.000  3.793  0.025 
 H5 #21     CL1 #1      3.731   -0.052    0.049   -0.102   -1.497  3.713  0.053 
 H5 #21     CL2 #2      2.888    0.491    1.027   -0.536   -1.927  3.713  0.053 
 H5 #21     O1 #3       3.704   -0.027    0.010   -0.037   -6.193  3.368  0.034 
 H5 #21     C2 #5       3.423   -0.025    0.053   -0.078    0.681  3.599  0.028 
 H5 #21     P1 #6       3.376   -0.060    0.079   -0.139    6.098  3.449  0.061 
 H5 #21     C6 #10      2.769    0.308    0.615   -0.307    0.839  3.599  0.028 
 H5 #21     H3 #19      2.302    0.212    0.437   -0.225    0.000  2.970  0.022 
 H5 #21     H4 #20      2.891   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H6 #22     O1 #3       3.304   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H6 #22     C2 #5       2.699    0.438    0.800   -0.362    0.000  3.599  0.028 
 H6 #22     P1 #6       3.561   -0.058    0.040   -0.098    0.000  3.449  0.061 
 H6 #22     C4 #8       3.090    0.042    0.200   -0.158    0.000  3.633  0.027 
 H6 #22     C5 #9       3.518   -0.026    0.041   -0.068    0.000  3.633  0.027 
 H6 #22     H2 #18      2.419    0.093    0.256   -0.164    0.000  2.970  0.022 
 H7 #23     CL2 #2      2.822    0.683    1.305   -0.621    0.000  3.713  0.053 
 H7 #23     C2 #5       3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #23     C4 #8       2.736    0.406    0.750   -0.345    0.000  3.633  0.027 
 H7 #23     C5 #9       2.829    0.253    0.531   -0.278    0.000  3.633  0.027 
 H7 #23     H5 #21      2.513    0.038    0.166   -0.128    0.000  2.970  0.022 
 H8 #24     CL2 #2      3.417   -0.032    0.149   -0.181    0.000  3.713  0.053 
 H8 #24     C2 #5       2.898    0.149    0.378   -0.229    0.000  3.599  0.028 
 H8 #24     C4 #8       3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H8 #24     C5 #9       3.084    0.045    0.204   -0.160    0.000  3.633  0.027 
 H8 #24     H2 #18      2.733   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H9 #25     O1 #3       2.683    0.220    0.521   -0.301  -12.757  3.368  0.034 
 H9 #25     P1 #6       2.865    0.172    0.577   -0.405   10.754  3.449  0.061 
 H9 #25     C10 #14     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #25     C11 #15     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H9 #25     C12 #16     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H10 #26    C7 #11      3.416   -0.007    0.091   -0.097   -1.498  3.793  0.025 
 H10 #26    C11 #15     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H10 #26    C12 #16     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #26    H9 #25      2.473    0.058    0.199   -0.142    2.221  2.970  0.022 
 H11 #27    C7 #11      3.897   -0.024    0.017   -0.041   -1.754  3.793  0.025 
 H11 #27    C8 #12      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H11 #27    C12 #16     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #27    H10 #26     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H12 #28    C7 #11      3.414   -0.006    0.091   -0.098   -1.499  3.793  0.025 
 H12 #28    C8 #12      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H12 #28    C9 #13      3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H12 #28    H11 #27     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H13 #29    CL1 #1      2.974    0.305    0.749   -0.443   -3.744  3.713  0.053 
 H13 #29    C2 #5       3.221   -0.004    0.112   -0.116    1.447  3.599  0.028 
 H13 #29    P1 #6       2.947    0.079    0.416   -0.337   10.457  3.449  0.061 
 H13 #29    C3 #7       3.206   -0.001    0.118   -0.119    1.453  3.599  0.028 
 H13 #29    C8 #12      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #29    C9 #13      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H13 #29    C10 #14     3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H13 #29    H1 #17      2.630    0.002    0.098   -0.095    0.000  2.970  0.022 
 H13 #29    H4 #20      2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H13 #29    H12 #28     2.460    0.065    0.212   -0.147    2.232  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEWZOM

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N          18
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          18
 SUBRING  2 has  4 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    N1 #2        66    N2 #3        66    C2 #4        63
 C3 #5        57    N3 #6        55    C4 #7         1    C5 #8         1
 C6 #9         1    N4 #10       55    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    F1 #15       11    C11 #16      37
 C12 #17      37    N5 #18       39    H1 #19        5    H2 #20       36
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28      36
 H11 #29       5    H12 #30       5    H13 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    N1 #2       N5B    N2 #3       N5B    C2 #4       C5A 
 C3 #5       CNN+   N3 #6       NCN+   C4 #7       CR     C5 #8       CR  
 C6 #9       CR     N4 #10      NCN+   C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     F1 #15      F      C11 #16     CB  
 C12 #17     CB     N5 #18      NPYL   H1 #19      HC     H2 #20      HNN+
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HNN+
 H11 #29     HC     H12 #30     HC     H13 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.037    N1 #2     -0.338    N2 #3     -0.338    C2 #4      0.112
 C3 #5      0.784    N3 #6     -0.794    C4 #7      0.489    C5 #8      0.000
 C6 #9      0.000    N4 #10    -0.653    C7 #11     0.349    C8 #12    -0.150
 C9 #13    -0.150    C10 #14    0.190    F1 #15    -0.190    C11 #16   -0.150
 C12 #17   -0.023    N5 #18     0.326    H1 #19     0.150    H2 #20     0.450
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.450
 H11 #29    0.150    H12 #30    0.150    H13 #31    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    N3 #6      0.500    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    N4 #10     0.500    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    F1 #15     0.000    C11 #16    0.000
 C12 #17    0.000    N5 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -9.37968
 
 Bond Stretching          2.25929
 Angle Bending            7.71366
 Out-of-Plane Bending     0.00015
 Stretch-Bend             0.47447
 Bond Torsion
     Rotatable Bonds     -3.74484
     Ring Bonds           0.96571
     Total Torsion       -2.77912
 Nonbonded
     vdW Repulsion       58.40771
     vdW Attraction     -31.23001
     Net vdW             27.17770
 Electrostatic          -44.22583
 
     RMS gradient =  1.62E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2         63   66     0      1.319    1.313    0.006     0.023     8.326
 C1 #1      N5 #18        63   39     0      1.362    1.364   -0.002     0.002     6.301
 C1 #1      H1 #19        63    5     0      1.082    1.080    0.002     0.001     5.531
 N1 #2      N2 #3         66   66     0      1.379    1.368    0.011     0.033     3.874
 N2 #3      C2 #4         66   63     0      1.310    1.313   -0.003     0.007     8.326
 C2 #4      C3 #5         63   57     1      1.437    1.426    0.011     0.042     5.400
 C2 #4      N5 #18        63   39     0      1.360    1.364   -0.004     0.007     6.301
 C3 #5      N3 #6         57   55     0      1.323    1.319    0.004     0.009     7.227
 C3 #5      N4 #10        57   55     0      1.332    1.319    0.013     0.079     7.227
 N3 #6      C4 #7         55    1     0      1.469    1.454    0.015     0.075     4.646
 N3 #6      H2 #20        55   36     0      1.024    1.014    0.010     0.049     6.744
 C4 #7      C5 #8          1    1     0      1.521    1.508    0.013     0.049     4.258
 C4 #7      C6 #9          1    1     0      1.522    1.508    0.014     0.058     4.258
 C4 #7      H3 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H4 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #8      H5 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #8      H6 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H7 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H8 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #9      H9 #27         1    5     0      1.095    1.093    0.002     0.002     4.766
 N4 #10     C7 #11        55   37     0      1.376    1.352    0.024     0.259     6.615
 N4 #10     H10 #28       55   36     0      1.011    1.014   -0.003     0.005     6.744
 C7 #11     C8 #12        37   37     0      1.398    1.374    0.024     0.217     5.573
 C7 #11     C12 #17       37   37     0      1.415    1.374    0.041     0.618     5.573
 C8 #12     C9 #13        37   37     0      1.400    1.374    0.026     0.255     5.573
 C8 #12     H11 #29       37    5     0      1.087    1.084    0.003     0.005     5.306
 C9 #13     C10 #14       37   37     0      1.393    1.374    0.019     0.141     5.573
 C9 #13     H12 #30       37    5     0      1.088    1.084    0.004     0.007     5.306
 C10 #14    F1 #15        37   11     0      1.337    1.342   -0.005     0.011     6.511
 C10 #14    C11 #16       37   37     0      1.390    1.374    0.016     0.094     5.573
 C11 #16    C12 #17       37   37     0      1.395    1.374    0.021     0.168     5.573
 C11 #16    H13 #31       37    5     0      1.086    1.084    0.002     0.001     5.306
 C12 #17    N5 #18        37   39     1      1.397    1.388    0.009     0.030     5.650

      TOTAL BOND STRAIN ENERGY =     2.2593


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N5    66   63   39    0     109.162    110.865     -1.703      0.065      1.012
 N1   C1 #1      H1    66   63    5    0     125.655    125.134      0.521      0.004      0.643
 N5   C1 #1      H1    39   63    5    0     125.183    121.127      4.056      0.216      0.617
 C1   N1 #2      N2    63   66   66    0     108.323    106.735      1.588      0.077      1.406
 N1   N2 #3      C2    66   66   63    0     106.341    106.735     -0.394      0.005      1.406
 N2   C2 #4      C3    66   63   57    1     127.879    123.246      4.633      0.430      0.945
 N2   C2 #4      N5    66   63   39    0     110.970    110.865      0.105      0.000      1.012
 C3   C2 #4      N5    57   63   39    1     121.150    123.222     -2.072      0.089      0.931
 C2   C3 #5      N3    63   57   55    1     116.108    118.800     -2.692      0.164      1.016
 C2   C3 #5      N4    63   57   55    1     117.794    118.800     -1.006      0.023      1.016
 N3   C3 #5      N4    55   57   55    0     126.098    126.476     -0.378      0.003      0.855
 C3   N3 #6      C4    57   55    1    0     127.458    120.606      6.852      0.736      0.751
 C3   N3 #6      H2    57   55   36    0     113.925    119.499     -5.574      0.469      0.663
 C4   N3 #6      H2     1   55   36    0     118.617    126.448     -7.831      0.435      0.307
 N3   C4 #7      C5    55    1    1    0     108.509    107.604      0.905      0.020      1.150
 N3   C4 #7      C6    55    1    1    0     108.320    107.604      0.716      0.013      1.150
 N3   C4 #7      H3    55    1    5    0     109.118    108.507      0.611      0.007      0.861
 C5   C4 #7      C6     1    1    1    0     111.605    109.608      1.997      0.073      0.851
 C5   C4 #7      H3     1    1    5    0     110.200    110.549     -0.349      0.002      0.636
 C6   C4 #7      H3     1    1    5    0     109.038    110.549     -1.511      0.032      0.636
 C4   C5 #8      H4     1    1    5    0     111.201    110.549      0.652      0.006      0.636
 C4   C5 #8      H5     1    1    5    0     110.956    110.549      0.407      0.002      0.636
 C4   C5 #8      H6     1    1    5    0     110.751    110.549      0.202      0.001      0.636
 H4   C5 #8      H5     5    1    5    0     108.311    108.836     -0.525      0.003      0.516
 H4   C5 #8      H6     5    1    5    0     107.391    108.836     -1.445      0.024      0.516
 H5   C5 #8      H6     5    1    5    0     108.093    108.836     -0.743      0.006      0.516
 C4   C6 #9      H7     1    1    5    0     110.945    110.549      0.396      0.002      0.636
 C4   C6 #9      H8     1    1    5    0     111.319    110.549      0.770      0.008      0.636
 C4   C6 #9      H9     1    1    5    0     110.532    110.549     -0.017      0.000      0.636
 H7   C6 #9      H8     5    1    5    0     108.261    108.836     -0.575      0.004      0.516
 H7   C6 #9      H9     5    1    5    0     108.206    108.836     -0.630      0.005      0.516
 H8   C6 #9      H9     5    1    5    0     107.447    108.836     -1.389      0.022      0.516
 C3   N4 #10     C7    57   55   37    0     121.484    115.816      5.668      0.751      1.110
 C3   N4 #10     H10   57   55   36    0     119.187    119.499     -0.312      0.001      0.663
 C7   N4 #10     H10   37   55   36    0     119.329    120.405     -1.076      0.016      0.623
 N4   C7 #11     C8    55   37   37    0     119.419    120.163     -0.744      0.012      1.002
 N4   C7 #11     C12   55   37   37    0     122.446    120.163      2.283      0.113      1.002
 C8   C7 #11     C12   37   37   37    0     118.136    119.977     -1.841      0.050      0.669
 C7   C8 #12     C9    37   37   37    0     120.233    119.977      0.256      0.001      0.669
 C7   C8 #12     H11   37   37    5    0     121.256    120.571      0.685      0.006      0.563
 C9   C8 #12     H11   37   37    5    0     118.511    120.571     -2.060      0.053      0.563
 C8   C9 #13     C10   37   37   37    0     120.098    119.977      0.121      0.000      0.669
 C8   C9 #13     H12   37   37    5    0     120.759    120.571      0.188      0.000      0.563
 C10  C9 #13     H12   37   37    5    0     119.142    120.571     -1.429      0.025      0.563
 C9   C10 #14    F1    37   37   11    0     119.404    118.065      1.339      0.043      1.094
 C9   C10 #14    C11   37   37   37    0     121.287    119.977      1.310      0.025      0.669
 F1   C10 #14    C11   11   37   37    0     119.309    118.065      1.244      0.037      1.094
 C10  C11 #16    C12   37   37   37    0     118.094    119.977     -1.883      0.053      0.669
 C10  C11 #16    H13   37   37    5    0     118.448    120.571     -2.123      0.056      0.563
 C12  C11 #16    H13   37   37    5    0     123.458    120.571      2.887      0.101      0.563
 C7   C12 #17    C11   37   37   37    0     122.153    119.977      2.176      0.068      0.669
 C7   C12 #17    N5    37   37   39    1     115.725    114.622      1.103      0.029      1.078
 C11  C12 #17    N5    37   37   39    1     122.123    114.622      7.501      1.260      1.078
 C1   N5 #18     C2    63   39   63    0     105.204    109.599     -4.395      0.503      1.152
 C1   N5 #18     C12   63   39   37    1     133.394    125.312      8.082      1.246      0.922
 C2   N5 #18     C12   63   39   37    1     121.402    125.312     -3.910      0.317      0.922

     TOTAL ANGLE STRAIN ENERGY =     7.7137


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N5    66   63   39    0     109.162     -1.703      0.006     -0.014      0.525
 N5   C1 #1      N1    39   63   66    0     109.162     -1.703     -0.002      0.004      0.436
 N1   C1 #1      H1    66   63    5    0     125.655      0.521      0.006      0.004      0.464
 H1   C1 #1      N1     5   63   66    0     125.655      0.521      0.002      0.000      0.110
 N5   C1 #1      H1    39   63    5    0     125.183      4.056     -0.002     -0.015      0.654
 H1   C1 #1      N5     5   63   39    0     125.183      4.056      0.002      0.000      0.009
 C1   N1 #2      N2    63   66   66    0     108.323      1.588      0.006      0.006      0.234
 N2   N1 #2      C1    66   66   63    0     108.323      1.588      0.011      0.003      0.077
 N1   N2 #3      C2    66   66   63    0     106.341     -0.394      0.011     -0.001      0.077
 C2   N2 #3      N1    63   66   66    0     106.341     -0.394     -0.003      0.001      0.234
 N2   C2 #4      C3    66   63   57    1     127.879      4.633     -0.003     -0.012      0.300
 C3   C2 #4      N2    57   63   66    1     127.879      4.633      0.011      0.037      0.300
 N2   C2 #4      N5    66   63   39    0     110.970      0.105     -0.003      0.000      0.525
 N5   C2 #4      N2    39   63   66    0     110.970      0.105     -0.004      0.000      0.436
 C3   C2 #4      N5    57   63   39    2     121.150     -2.072      0.011     -0.016      0.300
 N5   C2 #4      C3    39   63   57    2     121.150     -2.072     -0.004      0.006      0.300
 C2   C3 #5      N3    63   57   55    2     116.108     -2.692      0.011     -0.021      0.300
 N3   C3 #5      C2    55   57   63    2     116.108     -2.692      0.004     -0.008      0.300
 C2   C3 #5      N4    63   57   55    2     117.794     -1.006      0.011     -0.008      0.300
 N4   C3 #5      C2    55   57   63    2     117.794     -1.006      0.013     -0.009      0.300
 N3   C3 #5      N4    55   57   55    0     126.098     -0.378      0.004      0.000      0.125
 N4   C3 #5      N3    55   57   55    0     126.098     -0.378      0.013     -0.001      0.125
 C3   N3 #6      C4    57   55    1    0     127.458      6.852      0.004      0.015      0.211
 C4   N3 #6      C3     1   55   57    0     127.458      6.852      0.015      0.043      0.166
 C3   N3 #6      H2    57   55   36    0     113.925     -5.574      0.004     -0.005      0.080
 H2   N3 #6      C3    36   55   57    0     113.925     -5.574      0.010     -0.013      0.093
 C4   N3 #6      H2     1   55   36    0     118.617     -7.831      0.015     -0.056      0.189
 H2   N3 #6      C4    36   55    1    0     118.617     -7.831      0.010     -0.007      0.033
 N3   C4 #7      C5    55    1    1    0     108.509      0.905      0.015      0.010      0.300
 C5   C4 #7      N3     1    1   55    0     108.509      0.905      0.013      0.009      0.300
 N3   C4 #7      C6    55    1    1    0     108.320      0.716      0.015      0.008      0.300
 C6   C4 #7      N3     1    1   55    0     108.320      0.716      0.014      0.008      0.300
 N3   C4 #7      H3    55    1    5    0     109.118      0.611      0.015      0.009      0.397
 H3   C4 #7      N3     5    1   55    0     109.118      0.611      0.002      0.000      0.030
 C5   C4 #7      C6     1    1    1    0     111.605      1.997      0.013      0.013      0.206
 C6   C4 #7      C5     1    1    1    0     111.605      1.997      0.014      0.014      0.206
 C5   C4 #7      H3     1    1    5    0     110.200     -0.349      0.013     -0.003      0.227
 H3   C4 #7      C5     5    1    1    0     110.200     -0.349      0.002      0.000      0.070
 C6   C4 #7      H3     1    1    5    0     109.038     -1.511      0.014     -0.012      0.227
 H3   C4 #7      C6     5    1    1    0     109.038     -1.511      0.002     -0.001      0.070
 C4   C5 #8      H4     1    1    5    0     111.201      0.652      0.013      0.005      0.227
 H4   C5 #8      C4     5    1    1    0     111.201      0.652      0.003      0.000      0.070
 C4   C5 #8      H5     1    1    5    0     110.956      0.407      0.013      0.003      0.227
 H5   C5 #8      C4     5    1    1    0     110.956      0.407      0.002      0.000      0.070
 C4   C5 #8      H6     1    1    5    0     110.751      0.202      0.013      0.001      0.227
 H6   C5 #8      C4     5    1    1    0     110.751      0.202      0.002      0.000      0.070
 H4   C5 #8      H5     5    1    5    0     108.311     -0.525      0.003      0.000      0.115
 H5   C5 #8      H4     5    1    5    0     108.311     -0.525      0.002      0.000      0.115
 H4   C5 #8      H6     5    1    5    0     107.391     -1.445      0.003     -0.001      0.115
 H6   C5 #8      H4     5    1    5    0     107.391     -1.445      0.002     -0.001      0.115
 H5   C5 #8      H6     5    1    5    0     108.093     -0.743      0.002      0.000      0.115
 H6   C5 #8      H5     5    1    5    0     108.093     -0.743      0.002      0.000      0.115
 C4   C6 #9      H7     1    1    5    0     110.945      0.396      0.014      0.003      0.227
 H7   C6 #9      C4     5    1    1    0     110.945      0.396      0.002      0.000      0.070
 C4   C6 #9      H8     1    1    5    0     111.319      0.770      0.014      0.006      0.227
 H8   C6 #9      C4     5    1    1    0     111.319      0.770      0.002      0.000      0.070
 C4   C6 #9      H9     1    1    5    0     110.532     -0.017      0.014      0.000      0.227
 H9   C6 #9      C4     5    1    1    0     110.532     -0.017      0.002      0.000      0.070
 H7   C6 #9      H8     5    1    5    0     108.261     -0.575      0.002      0.000      0.115
 H8   C6 #9      H7     5    1    5    0     108.261     -0.575      0.002      0.000      0.115
 H7   C6 #9      H9     5    1    5    0     108.206     -0.630      0.002      0.000      0.115
 H9   C6 #9      H7     5    1    5    0     108.206     -0.630      0.002      0.000      0.115
 H8   C6 #9      H9     5    1    5    0     107.447     -1.389      0.002     -0.001      0.115
 H9   C6 #9      H8     5    1    5    0     107.447     -1.389      0.002     -0.001      0.115
 C3   N4 #10     C7    57   55   37    0     121.484      5.668      0.013      0.053      0.300
 C7   N4 #10     C3    37   55   57    0     121.484      5.668      0.024      0.102      0.300
 C3   N4 #10     H10   57   55   36    0     119.187     -0.312      0.013     -0.001      0.080
 H10  N4 #10     C3    36   55   57    0     119.187     -0.312     -0.003      0.000      0.093
 C7   N4 #10     H10   37   55   36    0     119.329     -1.076      0.024     -0.019      0.300
 H10  N4 #10     C7    36   55   37    0     119.329     -1.076     -0.003      0.001      0.100
 N4   C7 #11     C8    55   37   37    0     119.419     -0.744      0.024     -0.013      0.300
 C8   C7 #11     N4    37   37   55    0     119.419     -0.744      0.024     -0.013      0.300
 N4   C7 #11     C12   55   37   37    0     122.446      2.283      0.024      0.041      0.300
 C12  C7 #11     N4    37   37   55    0     122.446      2.283      0.041      0.070      0.300
 C8   C7 #11     C12   37   37   37    0     118.136     -1.841      0.024      0.045     -0.411
 C12  C7 #11     C8    37   37   37    0     118.136     -1.841      0.041      0.078     -0.411
 C7   C8 #12     C9    37   37   37    0     120.233      0.256      0.024     -0.006     -0.411
 C9   C8 #12     C7    37   37   37    0     120.233      0.256      0.026     -0.007     -0.411
 C7   C8 #12     H11   37   37    5    0     121.256      0.685      0.024      0.010      0.250
 H11  C8 #12     C7     5   37   37    0     121.256      0.685      0.003      0.002      0.279
 C9   C8 #12     H11   37   37    5    0     118.511     -2.060      0.026     -0.033      0.250
 H11  C8 #12     C9     5   37   37    0     118.511     -2.060      0.003     -0.005      0.279
 C8   C9 #13     C10   37   37   37    0     120.098      0.121      0.026     -0.003     -0.411
 C10  C9 #13     C8    37   37   37    0     120.098      0.121      0.019     -0.002     -0.411
 C8   C9 #13     H12   37   37    5    0     120.759      0.188      0.026      0.003      0.250
 H12  C9 #13     C8     5   37   37    0     120.759      0.188      0.004      0.001      0.279
 C10  C9 #13     H12   37   37    5    0     119.142     -1.429      0.019     -0.017      0.250
 H12  C9 #13     C10    5   37   37    0     119.142     -1.429      0.004     -0.004      0.279
 C9   C10 #14    F1    37   37   11    0     119.404      1.339      0.019      0.019      0.300
 F1   C10 #14    C9    11   37   37    0     119.404      1.339     -0.005     -0.005      0.300
 C9   C10 #14    C11   37   37   37    0     121.287      1.310      0.019     -0.026     -0.411
 C11  C10 #14    C9    37   37   37    0     121.287      1.310      0.016     -0.021     -0.411
 F1   C10 #14    C11   11   37   37    0     119.309      1.244     -0.005     -0.005      0.300
 C11  C10 #14    F1    37   37   11    0     119.309      1.244      0.016      0.015      0.300
 C10  C11 #16    C12   37   37   37    0     118.094     -1.883      0.016      0.030     -0.411
 C12  C11 #16    C10   37   37   37    0     118.094     -1.883      0.021      0.041     -0.411
 C10  C11 #16    H13   37   37    5    0     118.448     -2.123      0.016     -0.021      0.250
 H13  C11 #16    C10    5   37   37    0     118.448     -2.123      0.002     -0.003      0.279
 C12  C11 #16    H13   37   37    5    0     123.458      2.887      0.021      0.038      0.250
 H13  C11 #16    C12    5   37   37    0     123.458      2.887      0.002      0.004      0.279
 C7   C12 #17    C11   37   37   37    0     122.153      2.176      0.041     -0.092     -0.411
 C11  C12 #17    C7    37   37   37    0     122.153      2.176      0.021     -0.047     -0.411
 C7   C12 #17    N5    37   37   39    2     115.725      1.103      0.041      0.034      0.300
 N5   C12 #17    C7    39   37   37    2     115.725      1.103      0.009      0.007      0.300
 C11  C12 #17    N5    37   37   39    2     122.123      7.501      0.021      0.118      0.300
 N5   C12 #17    C11   39   37   37    2     122.123      7.501      0.009      0.049      0.300
 C1   N5 #18     C2    63   39   63    0     105.204     -4.395     -0.002      0.012      0.469
 C2   N5 #18     C1    63   39   63    0     105.204     -4.395     -0.004      0.021      0.469
 C1   N5 #18     C12   63   39   37    1     133.394      8.082     -0.002     -0.014      0.300
 C12  N5 #18     C1    37   39   63    1     133.394      8.082      0.009      0.052      0.300
 C2   N5 #18     C12   63   39   37    1     121.402     -3.910     -0.004      0.012      0.300
 C12  N5 #18     C2    37   39   63    1     121.402     -3.910      0.009     -0.025      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4745


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N5   H1 #19        66 63 39  5         0.000       0.000      0.068
 N1   C1   H1   N5 #18        66 63  5 39         0.000       0.000      0.068
 N5   C1   H1   N1 #2         39 63  5 66         0.000       0.000      0.068
 N2   C2   C3   N5 #18        66 63 57 39         0.000       0.000      0.050
 N2   C2   N5   C3 #5         66 63 39 57         0.000       0.000      0.050
 C3   C2   N5   N2 #3         57 63 39 66         0.000       0.000      0.050
 C2   C3   N3   N4 #10        63 57 55 55        -0.066       0.000      0.080
 C2   C3   N4   N3 #6         63 57 55 55         0.067       0.000      0.080
 N3   C3   N4   C2 #4         55 57 55 63        -0.074       0.000      0.080
 C3   N3   C4   H2 #20        57 55  1 36         0.226       0.000      0.020
 C3   N3   H2   C4 #7         57 55 36  1        -0.196       0.000      0.020
 C4   N3   H2   C3 #5          1 55 36 57         0.204       0.000      0.020
 C3   N4   C7   H10 #28       57 55 37 36         0.220       0.000      0.020
 C3   N4   H10  C7 #11        57 55 36 37        -0.214       0.000      0.020
 C7   N4   H10  C3 #5         37 55 36 57         0.215       0.000      0.020
 N4   C7   C8   C12 #17       55 37 37 37         0.000       0.000      0.035
 N4   C7   C12  C8 #12        55 37 37 37         0.000       0.000      0.035
 C8   C7   C12  N4 #10        37 37 37 55         0.000       0.000      0.035
 C7   C8   C9   H11 #29       37 37 37  5         0.000       0.000      0.015
 C7   C8   H11  C9 #13        37 37  5 37         0.000       0.000      0.015
 C9   C8   H11  C7 #11        37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H12 #30       37 37 37  5         0.000       0.000      0.015
 C8   C9   H12  C10 #14       37 37  5 37         0.000       0.000      0.015
 C10  C9   H12  C8 #12        37 37  5 37         0.000       0.000      0.015
 C9   C10  F1   C11 #16       37 37 11 37         0.000       0.000      0.035
 C9   C10  C11  F1 #15        37 37 37 11         0.000       0.000      0.035
 F1   C10  C11  C9 #13        11 37 37 37         0.000       0.000      0.035
 C10  C11  C12  H13 #31       37 37 37  5         0.000       0.000      0.015
 C10  C11  H13  C12 #17       37 37  5 37         0.000       0.000      0.015
 C12  C11  H13  C10 #14       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  N5 #18        37 37 37 39         0.000       0.000      0.035
 C7   C12  N5   C11 #16       37 37 39 37         0.000       0.000      0.035
 C11  C12  N5   C7 #11        37 37 39 37         0.000       0.000      0.035
 C1   N5   C2   C12 #17       63 39 63 37         0.000       0.000      0.020
 C1   N5   C12  C2 #4         63 39 37 63         0.000       0.000      0.020
 C2   N5   C12  C1 #1         63 39 37 63         0.000       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0002


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #2      N2 #3      C2       63  66  66  63     0       0.010     0.000   0.000   7.000   0.000
 C1   N5 #18     C2 #4      N2       63  39  63  66     0       0.030     0.000   0.000   4.000   0.000
 C1   N5 #18     C2 #4      C3       63  39  63  57     0    -179.996     0.000   0.000   4.000   0.000
 C1   N5 #18     C12 #17    C7       63  39  37  37     1    -179.934     0.000   0.000   6.000   0.000
 C1   N5 #18     C12 #17    C11      63  39  37  37     1       0.026     0.000   0.000   6.000   0.000
 N1   C1 #1      N5 #18     C2       66  63  39  63     0      -0.023     0.000   0.000   4.000   0.000
 N1   C1 #1      N5 #18     C12      66  63  39  37     0     179.941     0.000   0.000   4.000   0.000
 N1   N2 #3      C2 #4      C3       66  66  63  57     0    -179.997     0.000   0.000   7.000   0.000
 N1   N2 #3      C2 #4      N5       66  66  63  39     0      -0.025     0.000   0.000   7.000   0.000
 N2   N1 #2      C1 #1      N5       66  66  63  39     0       0.009     0.000   0.000   7.000   0.000
 N2   N1 #2      C1 #1      H1       66  66  63   5     0     179.997     0.000   0.000   7.000   0.000
 N2   C2 #4      C3 #5      N3       66  63  57  55     1      -0.042     0.000   0.000   1.800   0.000
 N2   C2 #4      C3 #5      N4       66  63  57  55     1     179.883     0.000   0.000   1.800   0.000
 N2   C2 #4      N5 #18     C12      66  63  39  37     0    -179.940     0.000   0.000   4.000   0.000
 C2   C3 #5      N3 #6      C4       63  57  55   1     2    -179.624     0.000   0.000   4.800   0.000
 C2   C3 #5      N3 #6      H2       63  57  55  36     2       0.623     0.001   0.000   4.800   0.000
 C2   C3 #5      N4 #10     C7       63  57  55  37     0       0.075     0.000   0.000  10.000   0.000
 C2   C3 #5      N4 #10     H10      63  57  55  36     0    -179.673     0.000   0.000  10.000   0.000
 C2   N5 #18     C1 #1      H1       63  39  63   5     0     179.988     0.000   0.000   4.000   0.000
 C2   N5 #18     C12 #17    C7       63  39  37  37     1       0.026     0.000   0.000   6.000   0.000
 C2   N5 #18     C12 #17    C11      63  39  37  37     1     179.986     0.000   0.000   6.000   0.000
 C3   C2 #4      N5 #18     C12      57  63  39  37     0       0.034     0.000   0.000   4.000   0.000
 C3   N3 #6      C4 #7      C5       57  55   1   1     0     -86.372     0.000   0.000   0.000   0.000
 C3   N3 #6      C4 #7      C6       57  55   1   1     0     152.305     0.000   0.000   0.000   0.000
 C3   N3 #6      C4 #7      H3       57  55   1   5     0      33.722    -0.055   0.000  -0.058  -0.092
 C3   N4 #10     C7 #11     C8       57  55  37  37     0    -179.995     0.000   0.000   4.800   0.000
 C3   N4 #10     C7 #11     C12      57  55  37  37     0      -0.015     0.000   0.000   4.800   0.000
 N3   C3 #5      C2 #4      N5       55  57  63  39     1     179.989     0.000   0.000   1.800   0.000
 N3   C3 #5      N4 #10     C7       55  57  55  37     0     179.992     0.000   0.000  10.000   0.000
 N3   C3 #5      N4 #10     H10      55  57  55  36     0       0.244     0.965   0.273   8.025   0.692
 N3   C4 #7      C5 #8      H4       55   1   1   5     0     -58.725     0.000   0.000   0.000   0.300
 N3   C4 #7      C5 #8      H5       55   1   1   5     0    -179.349     0.000   0.000   0.000   0.300
 N3   C4 #7      C5 #8      H6       55   1   1   5     0      60.602     0.000   0.000   0.000   0.300
 N3   C4 #7      C6 #9      H7       55   1   1   5     0    -179.163     0.000   0.000   0.000   0.300
 N3   C4 #7      C6 #9      H8       55   1   1   5     0      60.204     0.000   0.000   0.000   0.300
 N3   C4 #7      C6 #9      H9       55   1   1   5     0     -59.125     0.000   0.000   0.000   0.300
 C4   N3 #6      C3 #5      N4        1  55  57  55     0       0.458    -0.427  -0.428  12.044   0.000
 C5   C4 #7      N3 #6      H2        1   1  55  36     0      93.371     0.000   0.000   0.000   0.000
 C5   C4 #7      C6 #9      H7        1   1   1   5     0      61.444    -0.013   0.639  -0.630   0.264
 C5   C4 #7      C6 #9      H8        1   1   1   5     0     -59.188     0.019   0.639  -0.630   0.264
 C5   C4 #7      C6 #9      H9        1   1   1   5     0    -178.518     0.000   0.639  -0.630   0.264
 C6   C4 #7      N3 #6      H2        1   1  55  36     0     -27.952     0.000   0.000   0.000   0.000
 C6   C4 #7      C5 #8      H4        1   1   1   5     0      60.556    -0.001   0.639  -0.630   0.264
 C6   C4 #7      C5 #8      H5        1   1   1   5     0     -60.069     0.006   0.639  -0.630   0.264
 C6   C4 #7      C5 #8      H6        1   1   1   5     0     179.883     0.000   0.639  -0.630   0.264
 N4   C3 #5      C2 #4      N5       55  57  63  39     1      -0.086     0.000   0.000   1.800   0.000
 N4   C3 #5      N3 #6      H2       55  57  55  36     0    -179.295     0.001   0.273   8.025   0.692
 N4   C7 #11     C8 #12     C9       55  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 N4   C7 #11     C8 #12     H11      55  37  37   5     0      -0.012     0.000   0.000   7.000   0.000
 N4   C7 #11     C12 #17    C11      55  37  37  37     0    -179.997     0.000   0.000   7.000   0.000
 N4   C7 #11     C12 #17    N5       55  37  37  39     0      -0.038     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -0.006     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H12      37  37  37   5     0     179.993     0.000   0.000   7.000   0.000
 C7   C12 #17    C11 #16    C10      37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C7   C12 #17    C11 #16    H13      37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C8   C7 #11     N4 #10     H10      37  37  55  36     0      -0.246     0.000   0.000   4.800   0.000
 C8   C7 #11     C12 #17    C11      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 C8   C7 #11     C12 #17    N5       37  37  37  39     0     179.942     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    F1       37  37  37  11     0    -179.998     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0      -0.006     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     C12      37  37  37  37     0       0.017     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #16    C12      37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #16    H13      37  37  37   5     0    -179.985     0.000   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H11      37  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 C10  C11 #16    C12 #17    N5       37  37  37  39     0    -179.951     0.000   0.000   7.000   0.000
 F1   C10 #14    C9 #13     H12      11  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 F1   C10 #14    C11 #16    C12      11  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 F1   C10 #14    C11 #16    H13      11  37  37   5     0       0.007     0.000   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H12      37  37  37   5     0     179.995     0.000   0.000   7.000   0.000
 C12  C7 #11     N4 #10     H10      37  37  55  36     0     179.733     0.000   0.000   4.800   0.000
 C12  C7 #11     C8 #12     H11      37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C12  N5 #18     C1 #1      H1       37  39  63   5     0      -0.047     0.000   0.000   4.000   0.000
 N5   C12 #17    C11 #16    H13      39  37  37   5     0       0.040     0.000   0.000   7.000   0.000
 H2   N3 #6      C4 #7      H3       36  55   1   5     0    -146.535     0.032   0.000  -0.058   0.084
 H3   C4 #7      C5 #8      H4        5   1   1   5     0    -178.143    -0.001   0.284  -1.386   0.314
 H3   C4 #7      C5 #8      H5        5   1   1   5     0      61.232    -0.854   0.284  -1.386   0.314
 H3   C4 #7      C5 #8      H6        5   1   1   5     0     -58.816    -0.799   0.284  -1.386   0.314
 H3   C4 #7      C6 #9      H7        5   1   1   5     0     -60.529    -0.839   0.284  -1.386   0.314
 H3   C4 #7      C6 #9      H8        5   1   1   5     0     178.839     0.000   0.284  -1.386   0.314
 H3   C4 #7      C6 #9      H9        5   1   1   5     0      59.509    -0.815   0.284  -1.386   0.314
 H11  C8 #12     C9 #13     H12       5  37  37   5     0       0.002     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.7791


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.793    27.178    58.408   -31.230   -44.226    -3.745

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      C1 #1       3.539    0.035    0.355   -0.320    1.985  4.055  0.066 
 C3 #5      N1 #2       3.563   -0.058    0.137   -0.196  -18.269  3.767  0.068 
 N3 #6      C1 #1       4.491   -0.045    0.013   -0.058   -2.119  3.975  0.064 
 N3 #6      N1 #2       4.158   -0.048    0.013   -0.061   21.180  3.650  0.072 
 N3 #6      N2 #3       2.827    0.717    1.472   -0.755   23.235  3.650  0.072 
 C4 #7      N2 #3       4.286   -0.047    0.014   -0.061  -12.674  3.795  0.067 
 C4 #7      C2 #4       3.761   -0.043    0.182   -0.224    3.566  4.075  0.067 
 C5 #8      C2 #4       4.461   -0.053    0.021   -0.073    0.000  4.075  0.067 
 C5 #8      C3 #5       3.254    0.189    0.639   -0.450    0.000  3.914  0.068 
 C6 #9      C2 #4       4.684   -0.043    0.011   -0.053    0.000  4.075  0.067 
 C6 #9      C3 #5       3.668   -0.053    0.154   -0.207    0.000  3.914  0.068 
 N4 #10     C1 #1       4.089   -0.062    0.045   -0.107   -1.914  3.975  0.064 
 N4 #10     N2 #3       3.617   -0.072    0.081   -0.153   15.006  3.650  0.072 
 N4 #10     C4 #7       3.003    0.540    1.189   -0.649  -26.095  3.819  0.068 
 N4 #10     C5 #8       3.565   -0.052    0.162   -0.214    0.000  3.819  0.068 
 N4 #10     C6 #9       4.372   -0.044    0.012   -0.056    0.000  3.819  0.068 
 C7 #11     C1 #1       3.716    0.006    0.304   -0.298    0.842  4.193  0.068 
 C7 #11     N1 #2       4.493   -0.043    0.012   -0.054   -8.626  3.955  0.063 
 C7 #11     N2 #3       4.023   -0.062    0.051   -0.113   -9.621  3.955  0.063 
 C7 #11     C2 #4       2.722    5.086    7.276   -2.190    3.497  4.193  0.068 
 C7 #11     N3 #6       3.610   -0.027    0.214   -0.241  -18.852  3.975  0.064 
 C7 #11     C4 #7       4.377   -0.057    0.026   -0.083   12.814  4.075  0.067 
 C8 #12     C2 #4       4.120   -0.067    0.085   -0.152   -1.332  4.193  0.068 
 C8 #12     C3 #5       3.625   -0.008    0.266   -0.274   -7.967  4.055  0.066 
 C9 #13     N4 #10      3.677   -0.043    0.171   -0.214    6.550  3.975  0.064 
 C10 #14    C1 #1       4.461   -0.060    0.030   -0.090    0.511  4.193  0.068 
 C10 #14    C2 #4       4.791   -0.045    0.012   -0.056    1.453  4.193  0.068 
 C10 #14    N4 #10      4.178   -0.059    0.034   -0.093   -9.750  3.975  0.064 
 C10 #14    C7 #11      2.802    3.857    5.677   -1.820    5.790  4.193  0.068 
 F1 #15     C7 #11      4.139   -0.036    0.015   -0.051   -5.256  3.797  0.045 
 F1 #15     C8 #12      3.636   -0.041    0.077   -0.118    1.926  3.797  0.045 
 C11 #16    C1 #1       3.080    1.377    2.375   -0.998   -0.436  4.193  0.068 
 C11 #16    N1 #2       4.339   -0.050    0.019   -0.068    3.837  3.955  0.063 
 C11 #16    C2 #4       3.687    0.020    0.334   -0.314   -1.115  4.193  0.068 
 C11 #16    C3 #5       4.226   -0.062    0.039   -0.101   -9.131  4.055  0.066 
 C11 #16    N4 #10      3.724   -0.050    0.146   -0.197    6.468  3.975  0.064 
 C11 #16    C8 #12      2.817    3.667    5.428   -1.762    1.955  4.193  0.068 
 C12 #17    N1 #2       3.563   -0.017    0.231   -0.248    0.536  3.955  0.063 
 C12 #17    N2 #3       3.517    0.000    0.271   -0.271    0.543  3.955  0.063 
 C12 #17    C3 #5       2.831    2.402    3.745   -1.343   -1.558  4.055  0.066 
 C12 #17    N3 #6       4.150   -0.060    0.037   -0.097    1.444  3.975  0.064 
 C12 #17    C9 #13      2.770    4.311    6.270   -1.959    0.305  4.193  0.068 
 C12 #17    F1 #15      3.611   -0.040    0.084   -0.124    0.297  3.797  0.045 
 N5 #18     N3 #6       3.598   -0.054    0.162   -0.216  -17.682  3.846  0.070 
 N5 #18     N4 #10      2.761    1.866    3.058   -1.192  -18.884  3.846  0.070 
 N5 #18     C8 #12      3.659   -0.007    0.280   -0.287   -3.286  4.095  0.069 
 N5 #18     C9 #13      4.165   -0.068    0.055   -0.123   -3.855  4.095  0.069 
 N5 #18     C10 #14     3.687   -0.018    0.255   -0.273    4.130  4.095  0.069 
 H1 #19     N2 #3       3.235   -0.031    0.056   -0.087   -3.845  3.368  0.034 
 H1 #19     C2 #4       3.210    0.043    0.189   -0.145    1.278  3.793  0.025 
 H1 #19     C11 #16     2.989    0.188    0.419   -0.231   -2.459  3.793  0.025 
 H1 #19     C12 #17     2.947    0.233    0.485   -0.252   -0.287  3.793  0.025 
 H2 #20     N2 #3       2.360   -0.016    0.036   -0.052  -20.963  2.494  0.018 
 H2 #20     C2 #4       2.397    1.036    1.638   -0.602    5.107  3.403  0.031 
 H2 #20     C5 #8       3.001   -0.018    0.099   -0.117    0.000  3.276  0.033 
 H2 #20     C6 #9       2.558    0.290    0.619   -0.329    0.000  3.276  0.033 
 H2 #20     N4 #10      3.227   -0.035    0.026   -0.061  -22.346  3.146  0.036 
 H3 #21     C3 #5       2.701    0.388    0.734   -0.346    0.000  3.563  0.029 
 H3 #21     N4 #10      2.753    0.165    0.428   -0.263    0.000  3.409  0.033 
 H4 #22     C3 #5       3.611   -0.028    0.024   -0.053    0.000  3.563  0.029 
 H4 #22     N3 #6       2.681    0.259    0.570   -0.311    0.000  3.409  0.033 
 H4 #22     C6 #9       2.786    0.281    0.577   -0.295    0.000  3.599  0.028 
 H4 #22     H2 #20      2.902   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H4 #22     H3 #21      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H5 #23     N3 #6       3.390   -0.033    0.035   -0.068    0.000  3.409  0.033 
 H5 #23     C6 #9       2.778    0.293    0.594   -0.301    0.000  3.599  0.028 
 H5 #23     H3 #21      2.517    0.037    0.163   -0.126    0.000  2.970  0.022 
 H6 #24     C3 #5       3.070    0.028    0.180   -0.152    0.000  3.563  0.029 
 H6 #24     N3 #6       2.689    0.247    0.552   -0.306    0.000  3.409  0.033 
 H6 #24     C6 #9       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H6 #24     N4 #10      3.073   -0.009    0.120   -0.129    0.000  3.409  0.033 
 H6 #24     H3 #21      2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H7 #25     N3 #6       3.389   -0.033    0.035   -0.068    0.000  3.409  0.033 
 H7 #25     C5 #8       2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H7 #25     H3 #21      2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H7 #25     H5 #23      2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H8 #26     N3 #6       2.692    0.242    0.546   -0.303    0.000  3.409  0.033 
 H8 #26     C5 #8       2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H8 #26     H2 #20      2.442    0.010    0.111   -0.101    0.000  2.792  0.021 
 H8 #26     H3 #21      3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #26     H4 #22      2.598    0.010    0.113   -0.103    0.000  2.970  0.022 
 H8 #26     H5 #23      3.132   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H9 #27     C3 #5       3.772   -0.026    0.014   -0.040    0.000  3.563  0.029 
 H9 #27     N3 #6       2.671    0.274    0.592   -0.319    0.000  3.409  0.033 
 H9 #27     C5 #8       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H9 #27     H2 #20      2.707   -0.020    0.031   -0.052    0.000  2.792  0.021 
 H9 #27     H3 #21      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H10 #28    C2 #4       3.295   -0.030    0.047   -0.077    3.736  3.403  0.031 
 H10 #28    N3 #6       2.611    0.105    0.347   -0.242  -33.441  3.146  0.036 
 H10 #28    C4 #7       2.708    0.104    0.332   -0.228   26.519  3.276  0.033 
 H10 #28    C5 #8       3.163   -0.032    0.052   -0.083    0.000  3.276  0.033 
 H10 #28    C8 #12      2.580    0.423    0.800   -0.377   -6.393  3.403  0.031 
 H10 #28    C12 #17     3.350   -0.031    0.038   -0.069   -0.758  3.403  0.031 
 H10 #28    H3 #21      2.196    0.167    0.368   -0.201    0.000  2.792  0.021 
 H10 #28    H6 #24      2.648   -0.018    0.041   -0.060    0.000  2.792  0.021 
 H11 #29    N4 #10      2.652    0.307    0.641   -0.334   -9.035  3.409  0.033 
 H11 #29    C10 #14     3.394   -0.003    0.098   -0.101    2.061  3.793  0.025 
 H11 #29    C11 #16     3.904   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H11 #29    C12 #17     3.414   -0.006    0.091   -0.098   -0.248  3.793  0.025 
 H11 #29    H10 #28     2.398    0.023    0.137   -0.114    9.156  2.792  0.021 
 H12 #30    C7 #11      3.416   -0.007    0.091   -0.097    3.762  3.793  0.025 
 H12 #30    F1 #15      2.588    0.028    0.228   -0.200   -2.690  2.981  0.040 
 H12 #30    C11 #16     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #30    C12 #17     3.858   -0.024    0.020   -0.044   -0.293  3.793  0.025 
 H12 #30    H11 #29     2.476    0.057    0.197   -0.141    2.219  2.970  0.022 
 H13 #31    C1 #1       2.878    0.327    0.621   -0.294    0.621  3.793  0.025 
 H13 #31    C7 #11      3.460   -0.012    0.078   -0.090    3.715  3.793  0.025 
 H13 #31    C8 #12      3.902   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H13 #31    C9 #13      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H13 #31    F1 #15      2.570    0.038    0.248   -0.210   -2.709  2.981  0.040 
 H13 #31    N5 #18      2.750    0.391    0.735   -0.344    4.352  3.633  0.028 
 H13 #31    H1 #19      2.414    0.096    0.262   -0.166    3.033  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEXKOY

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           9
 SUBRING  2 has  2 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
  EXOCYCLIC MULT BOND           2           1
  EXOCYCLIC MULT BOND           3           4
  EXOCYCLIC MULT BOND          15          14
  EXOCYCLIC MULT BOND          10          11
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C1 #2        64    C2 #3        63    C3 #4        37
 C4 #5        37    C5 #6        37    C6 #7         4    N2 #8        42
 O1 #9        59    C7 #10       64    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14      37    C12 #15      63    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C1 #2       C5B    C2 #3       C5A    C3 #4       CB  
 C4 #5       CB     C5 #6       CB     C6 #7       CSP    N2 #8       NSP 
 O1 #9       OFUR   C7 #10      C5B    C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CB     C12 #15     C5A    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.566    C1 #2      0.256    C2 #3      0.140    C3 #4     -0.150
 C4 #5     -0.150    C5 #6      0.383    C6 #7      0.484    N2 #8     -0.557
 O1 #9     -0.280    C7 #10     0.000    C8 #11    -0.150    C9 #12    -0.150
 C10 #13   -0.150    C11 #14   -0.150    C12 #15    0.140    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.150
 H6 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    N2 #8      0.000
 O1 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     67.06387
 
 Bond Stretching          2.53864
 Angle Bending            1.77818
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.27478
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       46.33800
     vdW Attraction     -21.61245
     Net vdW             24.72555
 Electrostatic           38.29628
 
     RMS gradient =  2.11E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         38   64     0      1.359    1.340    0.019     0.180     6.978
 N1 #1      C5 #6         38   37     0      1.358    1.333    0.025     0.239     5.737
 C1 #2      C2 #3         64   63     0      1.390    1.377    0.013     0.081     7.118
 C1 #2      C7 #10        64   64     0      1.419    1.418    0.001     0.000     4.313
 C2 #3      C3 #4         63   37     0      1.388    1.372    0.016     0.107     6.095
 C2 #3      O1 #9         63   59     0      1.359    1.360   -0.001     0.000     5.787
 C3 #4      C4 #5         37   37     0      1.396    1.374    0.022     0.186     5.573
 C3 #4      H1 #16        37    5     0      1.083    1.084   -0.001     0.001     5.306
 C4 #5      C5 #6         37   37     0      1.398    1.374    0.024     0.226     5.573
 C4 #5      H2 #17        37    5     0      1.087    1.084    0.003     0.005     5.306
 C5 #6      C6 #7         37    4     1      1.439    1.424    0.015     0.084     5.445
 C6 #7      N2 #8          4   42     0      1.162    1.160    0.002     0.006    16.582
 O1 #9      C12 #15       59   63     0      1.365    1.360    0.005     0.009     5.787
 C7 #10     C8 #11        64   37     0      1.407    1.379    0.028     0.332     6.161
 C7 #10     C12 #15       64   63     0      1.393    1.377    0.016     0.123     7.118
 C8 #11     C9 #12        37   37     0      1.402    1.374    0.028     0.295     5.573
 C8 #11     H3 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C9 #12     C10 #13       37   37     0      1.398    1.374    0.024     0.213     5.573
 C9 #12     H4 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C10 #13    C11 #14       37   37     0      1.399    1.374    0.025     0.242     5.573
 C10 #13    H5 #20        37    5     0      1.088    1.084    0.004     0.007     5.306
 C11 #14    C12 #15       37   63     0      1.393    1.372    0.021     0.192     6.095
 C11 #14    H6 #21        37    5     0      1.083    1.084   -0.001     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     2.5386


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    64   38   37    0     114.269    111.032      3.237      0.271      1.207
 N1   C1 #2      C2    38   64   63    0     123.040    121.242      1.798      0.069      0.988
 N1   C1 #2      C7    38   64   64    0     130.627    129.014      1.613      0.048      0.858
 C2   C1 #2      C7    63   64   64    0     106.333    108.239     -1.906      0.070      0.866
 C1   C2 #3      C3    64   63   37    0     122.622    122.881     -0.259      0.001      0.679
 C1   C2 #3      O1    64   63   59    0     110.653    110.108      0.545      0.007      1.035
 C3   C2 #3      O1    37   63   59    0     126.725    124.836      1.889      0.080      1.041
 C2   C3 #4      C4    63   37   37    0     114.932    111.243      3.689      0.139      0.478
 C2   C3 #4      H1    63   37    5    0     122.044    121.238      0.806      0.010      0.702
 C4   C3 #4      H1    37   37    5    0     123.024    120.571      2.453      0.073      0.563
 C3   C4 #5      C5    37   37   37    0     119.783    119.977     -0.194      0.001      0.669
 C3   C4 #5      H2    37   37    5    0     119.693    120.571     -0.878      0.010      0.563
 C5   C4 #5      H2    37   37    5    0     120.525    120.571     -0.046      0.000      0.563
 N1   C5 #6      C4    38   37   37    0     125.355    126.139     -0.784      0.008      0.596
 N1   C5 #6      C6    38   37    4    1     115.024    114.623      0.401      0.004      1.087
 C4   C5 #6      C6    37   37    4    1     119.622    119.614      0.008      0.000      0.906
 C5   C6 #7      N2    37    4   42    1     177.792    180.000     -2.208      0.050      0.472
 C2   O1 #9      C12   63   59   63    0     106.604    106.313      0.291      0.002      1.273
 C1   C7 #10     C8    64   64   37    0     135.825    136.087     -0.262      0.001      0.854
 C1   C7 #10     C12   64   64   63    0     105.596    108.239     -2.643      0.135      0.866
 C8   C7 #10     C12   37   64   63    0     118.579    117.966      0.613      0.007      0.906
 C7   C8 #11     C9    64   37   37    0     118.727    112.567      6.160      0.337      0.423
 C7   C8 #11     H3    64   37    5    0     120.507    121.446     -0.939      0.010      0.523
 C9   C8 #11     H3    37   37    5    0     120.766    120.571      0.195      0.000      0.563
 C8   C9 #12     C10   37   37   37    0     120.990    119.977      1.013      0.015      0.669
 C8   C9 #12     H4    37   37    5    0     119.378    120.571     -1.193      0.018      0.563
 C10  C9 #12     H4    37   37    5    0     119.632    120.571     -0.939      0.011      0.563
 C9   C10 #13    C11   37   37   37    0     121.212    119.977      1.235      0.022      0.669
 C9   C10 #13    H5    37   37    5    0     119.460    120.571     -1.111      0.015      0.563
 C11  C10 #13    H5    37   37    5    0     119.328    120.571     -1.243      0.019      0.563
 C10  C11 #14    C12   37   37   63    0     116.573    111.243      5.330      0.287      0.478
 C10  C11 #14    H6    37   37    5    0     122.003    120.571      1.432      0.025      0.563
 C12  C11 #14    H6    63   37    5    0     121.423    121.238      0.185      0.001      0.702
 O1   C12 #15    C7    59   63   64    0     110.814    110.108      0.706      0.011      1.035
 O1   C12 #15    C11   59   63   37    0     125.267    124.836      0.431      0.004      1.041
 C7   C12 #15    C11   64   63   37    0     123.919    122.881      1.038      0.016      0.679

     TOTAL ANGLE STRAIN ENERGY =     1.7782


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    64   38   37    0     114.269      3.237      0.019      0.047      0.300
 C5   N1 #1      C1    37   38   64    0     114.269      3.237      0.025      0.060      0.300
 N1   C1 #2      C2    38   64   63    0     123.040      1.798      0.019      0.026      0.300
 C2   C1 #2      N1    63   64   38    0     123.040      1.798      0.013      0.017      0.300
 N1   C1 #2      C7    38   64   64    0     130.627      1.613      0.019      0.023      0.300
 C7   C1 #2      N1    64   64   38    0     130.627      1.613      0.001      0.001      0.300
 C2   C1 #2      C7    63   64   64    0     106.333     -1.906      0.013     -0.013      0.206
 C7   C1 #2      C2    64   64   63    0     106.333     -1.906      0.001      0.000      0.030
 C1   C2 #3      C3    64   63   37    0     122.622     -0.259      0.013     -0.004      0.497
 C3   C2 #3      C1    37   63   64    0     122.622     -0.259      0.016      0.000     -0.045
 C1   C2 #3      O1    64   63   59    0     110.653      0.545      0.013      0.006      0.332
 O1   C2 #3      C1    59   63   64    0     110.653      0.545     -0.001     -0.001      0.852
 C3   C2 #3      O1    37   63   59    0     126.725      1.889      0.016      0.023      0.300
 O1   C2 #3      C3    59   63   37    0     126.725      1.889     -0.001     -0.001      0.300
 C2   C3 #4      C4    63   37   37    0     114.932      3.689      0.016     -0.032     -0.215
 C4   C3 #4      C2    37   37   63    0     114.932      3.689      0.022     -0.035     -0.173
 C2   C3 #4      H1    63   37    5    0     122.044      0.806      0.016      0.014      0.434
 H1   C3 #4      C2     5   37   63    0     122.044      0.806     -0.001     -0.001      0.216
 C4   C3 #4      H1    37   37    5    0     123.024      2.453      0.022      0.034      0.250
 H1   C3 #4      C4     5   37   37    0     123.024      2.453     -0.001     -0.003      0.279
 C3   C4 #5      C5    37   37   37    0     119.783     -0.194      0.022      0.004     -0.411
 C5   C4 #5      C3    37   37   37    0     119.783     -0.194      0.024      0.005     -0.411
 C3   C4 #5      H2    37   37    5    0     119.693     -0.878      0.022     -0.012      0.250
 H2   C4 #5      C3     5   37   37    0     119.693     -0.878      0.003     -0.002      0.279
 C5   C4 #5      H2    37   37    5    0     120.525     -0.046      0.024     -0.001      0.250
 H2   C4 #5      C5     5   37   37    0     120.525     -0.046      0.003      0.000      0.279
 N1   C5 #6      C4    38   37   37    0     125.355     -0.784      0.025      0.023     -0.466
 C4   C5 #6      N1    37   37   38    0     125.355     -0.784      0.024      0.020     -0.424
 N1   C5 #6      C6    38   37    4    1     115.024      0.401      0.025      0.007      0.300
 C6   C5 #6      N1     4   37   38    1     115.024      0.401      0.015      0.004      0.300
 C4   C5 #6      C6    37   37    4    1     119.622      0.008      0.024      0.000      0.300
 C6   C5 #6      C4     4   37   37    1     119.622      0.008      0.015      0.000      0.300
 C2   O1 #9      C12   63   59   63    0     106.604      0.291     -0.001      0.000      0.497
 C12  O1 #9      C2    63   59   63    0     106.604      0.291      0.005      0.002      0.497
 C1   C7 #10     C8    64   64   37    0     135.825     -0.262      0.001      0.000      0.377
 C8   C7 #10     C1    37   64   64    0     135.825     -0.262      0.028     -0.005      0.277
 C1   C7 #10     C12   64   64   63    0     105.596     -2.643      0.001      0.000      0.030
 C12  C7 #10     C1    63   64   64    0     105.596     -2.643      0.016     -0.022      0.206
 C8   C7 #10     C12   37   64   63    0     118.579      0.613      0.028      0.003      0.059
 C12  C7 #10     C8    63   64   37    0     118.579      0.613      0.016      0.007      0.299
 C7   C8 #11     C9    64   37   37    0     118.727      6.160      0.028     -0.100     -0.229
 C9   C8 #11     C7    37   37   64    0     118.727      6.160      0.028     -0.099     -0.229
 C7   C8 #11     H3    64   37    5    0     120.507     -0.939      0.028     -0.024      0.364
 H3   C8 #11     C7     5   37   64    0     120.507     -0.939      0.002     -0.001      0.167
 C9   C8 #11     H3    37   37    5    0     120.766      0.195      0.028      0.003      0.250
 H3   C8 #11     C9     5   37   37    0     120.766      0.195      0.002      0.000      0.279
 C8   C9 #12     C10   37   37   37    0     120.990      1.013      0.028     -0.029     -0.411
 C10  C9 #12     C8    37   37   37    0     120.990      1.013      0.024     -0.025     -0.411
 C8   C9 #12     H4    37   37    5    0     119.378     -1.193      0.028     -0.021      0.250
 H4   C9 #12     C8     5   37   37    0     119.378     -1.193      0.004     -0.004      0.279
 C10  C9 #12     H4    37   37    5    0     119.632     -0.939      0.024     -0.014      0.250
 H4   C9 #12     C10    5   37   37    0     119.632     -0.939      0.004     -0.003      0.279
 C9   C10 #13    C11   37   37   37    0     121.212      1.235      0.024     -0.030     -0.411
 C11  C10 #13    C9    37   37   37    0     121.212      1.235      0.025     -0.032     -0.411
 C9   C10 #13    H5    37   37    5    0     119.460     -1.111      0.024     -0.016      0.250
 H5   C10 #13    C9     5   37   37    0     119.460     -1.111      0.004     -0.003      0.279
 C11  C10 #13    H5    37   37    5    0     119.328     -1.243      0.025     -0.020      0.250
 H5   C10 #13    C11    5   37   37    0     119.328     -1.243      0.004     -0.004      0.279
 C10  C11 #14    C12   37   37   63    0     116.573      5.330      0.025     -0.058     -0.173
 C12  C11 #14    C10   63   37   37    0     116.573      5.330      0.021     -0.061     -0.215
 C10  C11 #14    H6    37   37    5    0     122.003      1.432      0.025      0.023      0.250
 H6   C11 #14    C10    5   37   37    0     122.003      1.432     -0.001     -0.001      0.279
 C12  C11 #14    H6    63   37    5    0     121.423      0.185      0.021      0.004      0.434
 H6   C11 #14    C12    5   37   63    0     121.423      0.185     -0.001      0.000      0.216
 O1   C12 #15    C7    59   63   64    0     110.814      0.706      0.005      0.007      0.852
 C7   C12 #15    O1    64   63   59    0     110.814      0.706      0.016      0.009      0.332
 O1   C12 #15    C11   59   63   37    0     125.267      0.431      0.005      0.002      0.300
 C11  C12 #15    O1    37   63   59    0     125.267      0.431      0.021      0.007      0.300
 C7   C12 #15    C11   64   63   37    0     123.919      1.038      0.016      0.020      0.497
 C11  C12 #15    C7    37   63   64    0     123.919      1.038      0.021     -0.003     -0.045

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2748


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C7 #10        38 64 63 64         0.000       0.000      0.040
 N1   C1   C7   C2 #3         38 64 64 63         0.000       0.000      0.040
 C2   C1   C7   N1 #1         63 64 64 38         0.000       0.000      0.040
 C1   C2   C3   O1 #9         64 63 37 59         0.000       0.000      0.050
 C1   C2   O1   C3 #4         64 63 59 37         0.000       0.000      0.050
 C3   C2   O1   C1 #2         37 63 59 64         0.000       0.000      0.050
 C2   C3   C4   H1 #16        63 37 37  5         0.000       0.000      0.008
 C2   C3   H1   C4 #5         63 37  5 37         0.000       0.000      0.008
 C4   C3   H1   C2 #3         37 37  5 63         0.000       0.000      0.008
 C3   C4   C5   H2 #17        37 37 37  5         0.000       0.000      0.015
 C3   C4   H2   C5 #6         37 37  5 37         0.000       0.000      0.015
 C5   C4   H2   C3 #4         37 37  5 37         0.000       0.000      0.015
 N1   C5   C4   C6 #7         38 37 37  4         0.000       0.000      0.035
 N1   C5   C6   C4 #5         38 37  4 37         0.000       0.000      0.035
 C4   C5   C6   N1 #1         37 37  4 38         0.000       0.000      0.035
 C1   C7   C8   C12 #15       64 64 37 63         0.000       0.000     -0.011
 C1   C7   C12  C8 #11        64 64 63 37         0.000       0.000     -0.011
 C8   C7   C12  C1 #2         37 64 63 64         0.000       0.000     -0.011
 C7   C8   C9   H3 #18        64 37 37  5         0.000       0.000      0.012
 C7   C8   H3   C9 #12        64 37  5 37         0.000       0.000      0.012
 C9   C8   H3   C7 #10        37 37  5 64         0.000       0.000      0.012
 C8   C9   C10  H4 #19        37 37 37  5         0.000       0.000      0.015
 C8   C9   H4   C10 #13       37 37  5 37         0.000       0.000      0.015
 C10  C9   H4   C8 #11        37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H5 #20        37 37 37  5         0.000       0.000      0.015
 C9   C10  H5   C11 #14       37 37  5 37         0.000       0.000      0.015
 C11  C10  H5   C9 #12        37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H6 #21        37 37 63  5         0.000       0.000      0.008
 C10  C11  H6   C12 #15       37 37  5 63         0.000       0.000      0.008
 C12  C11  H6   C10 #13       63 37  5 37         0.000       0.000      0.008
 O1   C12  C7   C11 #14       59 63 64 37         0.000       0.000      0.050
 O1   C12  C11  C7 #10        59 63 37 64         0.000       0.000      0.050
 C7   C12  C11  O1 #9         64 63 37 59         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3       38  64  63  37     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #3      O1       38  64  63  59     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #2      C7 #10     C8       38  64  64  37     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #2      C7 #10     C12      38  64  64  63     0    -180.000     0.000   0.000   7.000   0.000
 N1   C5 #6      C4 #5      C3       38  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 N1   C5 #6      C4 #5      H2       38  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #6      C4       64  38  37  37     0       0.001     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #6      C6       64  38  37   4     0     179.999     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      C4       64  63  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H1       64  63  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C2 #3      O1 #9      C12      64  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 C1   C7 #10     C8 #11     C9       64  64  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C7 #10     C8 #11     H3       64  64  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C7 #10     C12 #15    O1       64  64  63  59     0       0.000     0.000   0.000   7.000   0.000
 C1   C7 #10     C12 #15    C11      64  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #2      N1 #1      C5       63  64  38  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #2      C7 #10     C8       63  64  64  37     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #2      C7 #10     C12      63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C5       63  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      H2       63  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   O1 #9      C12 #15    C7       63  59  63  64     0       0.000     0.000   0.000   7.000   0.000
 C2   O1 #9      C12 #15    C11      63  59  63  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C7       37  63  64  64     0     180.000     0.000   0.000   7.000   0.000
 C3   C2 #3      O1 #9      C12      37  63  59  63     0    -180.000     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      C6       37  37  37   4     0    -180.000     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      O1       37  37  63  59     0     180.000     0.000   0.000   7.000   0.000
 C5   N1 #1      C1 #2      C7       37  38  64  64     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #5      C3 #4      H1       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H2        4  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 O1   C2 #3      C1 #2      C7       59  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 O1   C2 #3      C3 #4      H1       59  63  37   5     0       0.000     0.000   0.000   7.000   0.000
 O1   C12 #15    C7 #10     C8       59  63  64  37     0    -180.000     0.000   0.000   7.000   0.000
 O1   C12 #15    C11 #14    C10      59  63  37  37     0    -180.000     0.000   0.000   7.000   0.000
 O1   C12 #15    C11 #14    H6       59  63  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      64  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H4       64  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C12 #15    C11 #14    C10      64  63  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C12 #15    C11 #14    H6       64  63  37   5     0     179.999     0.000   0.000   7.000   0.000
 C8   C7 #10     C12 #15    C11      37  64  63  37     0       0.000     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     C12      37  37  64  63     0       0.000     0.000   0.000   7.000   0.000
 C9   C10 #13    C11 #14    C12      37  37  37  63     0       0.000     0.000   0.000   7.000   0.000
 C9   C10 #13    C11 #14    H6       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C10  C9 #12     C8 #11     H3       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C11  C10 #13    C9 #12     H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C12  C7 #10     C8 #11     H3       63  64  37   5     0     180.000     0.000   0.000   7.000   0.000
 C12  C11 #14    C10 #13    H5       63  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 H1   C3 #4      C4 #5      H2        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H3   C8 #11     C9 #12     H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H4   C9 #12     C10 #13    H5        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H5   C10 #13    C11 #14    H6        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    63.022    24.726    46.338   -21.612    38.296     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       2.879    1.667    2.754   -1.087    7.219  3.995  0.065 
 C4 #5      C1 #2       2.727    4.992    7.154   -2.162   -3.444  4.193  0.068 
 C5 #6      C2 #3       2.676    5.929    8.366   -2.437    4.899  4.193  0.068 
 C6 #7      C1 #2       3.584    0.076    0.441   -0.365    8.494  4.174  0.068 
 C6 #7      C2 #3       4.115   -0.067    0.081   -0.149    5.404  4.174  0.068 
 C6 #7      C3 #4       3.731   -0.008    0.274   -0.281   -4.783  4.174  0.068 
 N2 #8      N1 #1       3.421   -0.013    0.279   -0.292   22.625  3.816  0.072 
 N2 #8      C4 #5       3.493    0.067    0.425   -0.358    5.874  4.055  0.068 
 O1 #9      N1 #1       3.554   -0.072    0.093   -0.165   10.952  3.624  0.072 
 O1 #9      C4 #5       3.651   -0.045    0.147   -0.192    2.826  3.916  0.061 
 O1 #9      C5 #6       4.019   -0.059    0.044   -0.103   -8.751  3.916  0.061 
 C7 #10     C3 #4       3.583    0.089    0.466   -0.377    0.000  4.193  0.068 
 C7 #10     C4 #5       4.117   -0.067    0.086   -0.153    0.000  4.193  0.068 
 C7 #10     C5 #6       3.665    0.032    0.358   -0.326    0.000  4.193  0.068 
 C8 #11     N1 #1       3.314    0.192    0.633   -0.441    6.286  3.995  0.065 
 C8 #11     C2 #3       3.647    0.043    0.379   -0.336   -1.415  4.193  0.068 
 C8 #11     C5 #6       4.628   -0.052    0.019   -0.071   -4.078  4.193  0.068 
 C8 #11     O1 #9       3.580   -0.031    0.187   -0.219    2.882  3.916  0.061 
 C9 #12     C1 #2       3.811   -0.029    0.224   -0.253   -2.477  4.193  0.068 
 C9 #12     C2 #3       4.573   -0.055    0.022   -0.077   -1.508  4.193  0.068 
 C9 #12     O1 #9       4.104   -0.056    0.033   -0.090    3.358  3.916  0.061 
 C10 #13    C1 #2       4.179   -0.068    0.071   -0.139   -3.016  4.193  0.068 
 C10 #13    C2 #3       4.527   -0.057    0.025   -0.082   -1.523  4.193  0.068 
 C10 #13    O1 #9       3.671   -0.048    0.137   -0.186    2.811  3.916  0.061 
 C10 #13    C7 #10      2.798    3.915    5.753   -1.838    0.000  4.193  0.068 
 C11 #14    C1 #2       3.588    0.085    0.459   -0.374   -2.629  4.193  0.068 
 C11 #14    C2 #3       3.535    0.134    0.545   -0.412   -1.459  4.193  0.068 
 C11 #14    C3 #4       4.839   -0.042    0.010   -0.053    1.528  4.193  0.068 
 C11 #14    C8 #11      2.845    3.327    4.983   -1.656    1.936  4.193  0.068 
 C12 #15    N1 #1       3.578   -0.010    0.258   -0.268   -5.439  3.995  0.065 
 C12 #15    C3 #4       3.537    0.132    0.542   -0.410   -1.458  4.193  0.068 
 C12 #15    C4 #5       4.486   -0.059    0.028   -0.087   -1.537  4.193  0.068 
 C12 #15    C5 #6       4.451   -0.060    0.031   -0.092    3.956  4.193  0.068 
 C12 #15    C9 #12      2.747    4.664    6.729   -2.064   -1.870  4.193  0.068 
 H1 #16     C1 #2       3.422   -0.007    0.089   -0.096    2.754  3.793  0.025 
 H1 #16     C5 #6       3.418   -0.007    0.090   -0.097    4.125  3.793  0.025 
 H1 #16     O1 #9       2.780    0.061    0.273   -0.212   -3.696  3.280  0.036 
 H2 #17     N1 #1       3.415   -0.032    0.036   -0.068   -6.102  3.450  0.032 
 H2 #17     C1 #2       3.814   -0.025    0.023   -0.047    3.300  3.793  0.025 
 H2 #17     C2 #3       3.347    0.005    0.116   -0.111    1.540  3.793  0.025 
 H2 #17     C6 #7       2.680    0.732    1.181   -0.449    6.624  3.763  0.025 
 H2 #17     N2 #8       3.469   -0.029    0.042   -0.071   -7.886  3.563  0.030 
 H2 #17     H1 #16      2.525    0.033    0.157   -0.124    2.176  2.970  0.022 
 H3 #18     N1 #1       3.217   -0.024    0.077   -0.101   -8.629  3.450  0.032 
 H3 #18     C1 #2       2.977    0.200    0.437   -0.237    3.160  3.793  0.025 
 H3 #18     C10 #13     3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H3 #18     C11 #14     3.931   -0.023    0.016   -0.039   -1.877  3.793  0.025 
 H3 #18     C12 #15     3.399   -0.004    0.096   -0.100    1.516  3.793  0.025 
 H4 #19     C7 #10      3.404   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H4 #19     C11 #14     3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H4 #19     C12 #15     3.836   -0.024    0.021   -0.046    1.795  3.793  0.025 
 H4 #19     H3 #18      2.492    0.048    0.183   -0.135    2.205  2.970  0.022 
 H5 #20     C7 #10      3.886   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H5 #20     C8 #11      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H5 #20     C12 #15     3.369    0.001    0.107   -0.106    1.530  3.793  0.025 
 H5 #20     H4 #19      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H6 #21     C2 #3       4.041   -0.022    0.011   -0.032    1.704  3.793  0.025 
 H6 #21     O1 #9       2.753    0.080    0.306   -0.226   -3.732  3.280  0.036 
 H6 #21     C7 #10      3.437   -0.009    0.084   -0.094    0.000  3.793  0.025 
 H6 #21     C8 #11      3.928   -0.023    0.016   -0.039   -1.878  3.793  0.025 
 H6 #21     C9 #12      3.427   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H6 #21     H5 #20      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEXMOA

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C1 #2         3    C2 #3        37    C3 #4        37
 C4 #5        37    C5 #6        37    C6 #7        37    N2 #8        38
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    O1 #15        6    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C1 #2       C=N    C2 #3       CB     C3 #4       CB  
 C4 #5       CB     C5 #6       CB     C6 #7       CB     N2 #8       NPYD
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     O1 #15      -O-    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.513    C1 #2      0.278    C2 #3      0.396    C3 #4     -0.150
 C4 #5     -0.150    C5 #6     -0.150    C6 #7      0.160    N2 #8     -0.620
 C7 #9      0.086    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 C11 #13   -0.150    C12 #14   -0.150    O1 #15    -0.337    H1 #16     0.150
 H2 #17     0.150    H3 #18     0.150    H4 #19     0.150    H5 #20     0.150
 H6 #21     0.150    H7 #22     0.150    H8 #23     0.150    H9 #24     0.150
 H10 #25    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    N2 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    O1 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    101.95271
 
 Bond Stretching          3.08336
 Angle Bending            3.99551
 Out-of-Plane Bending     0.00506
 Stretch-Bend             1.18107
 Bond Torsion
     Rotatable Bonds     10.41979
     Ring Bonds           0.06078
     Total Torsion       10.48057
 Nonbonded
     vdW Repulsion       61.81647
     vdW Attraction     -28.61852
     Net vdW             33.19795
 Electrostatic           50.00919
 
     RMS gradient =  1.33E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2          9    3     0      1.306    1.290    0.016     0.171    10.077
 N1 #1      O1 #15         9    6     0      1.400    1.395    0.005     0.007     4.491
 C1 #2      C2 #3          3   37     1      1.503    1.457    0.046     0.633     4.488
 C1 #2      C7 #9          3   37     1      1.488    1.457    0.031     0.297     4.488
 C2 #3      C3 #4         37   37     0      1.393    1.374    0.019     0.139     5.573
 C2 #3      N2 #8         37   38     0      1.358    1.333    0.025     0.241     5.737
 C3 #4      C4 #5         37   37     0      1.393    1.374    0.019     0.143     5.573
 C3 #4      H1 #16        37    5     0      1.084    1.084    0.000     0.000     5.306
 C4 #5      C5 #6         37   37     0      1.390    1.374    0.016     0.100     5.573
 C4 #5      H2 #17        37    5     0      1.087    1.084    0.003     0.002     5.306
 C5 #6      C6 #7         37   37     0      1.385    1.374    0.011     0.045     5.573
 C5 #6      H3 #18        37    5     0      1.084    1.084    0.000     0.000     5.306
 C6 #7      N2 #8         37   38     0      1.349    1.333    0.016     0.102     5.737
 C6 #7      H4 #19        37    5     0      1.086    1.084    0.002     0.002     5.306
 C7 #9      C8 #10        37   37     0      1.399    1.374    0.025     0.234     5.573
 C7 #9      C12 #14       37   37     0      1.398    1.374    0.024     0.225     5.573
 C8 #10     C9 #11        37   37     0      1.395    1.374    0.021     0.170     5.573
 C8 #10     H5 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #11     C10 #12       37   37     0      1.396    1.374    0.022     0.194     5.573
 C9 #11     H6 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #12    C11 #13       37   37     0      1.396    1.374    0.022     0.192     5.573
 C10 #12    H7 #22        37    5     0      1.087    1.084    0.003     0.005     5.306
 C11 #13    C12 #14       37   37     0      1.395    1.374    0.021     0.163     5.573
 C11 #13    H8 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #14    H9 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 O1 #15     H10 #25        6   21     0      0.975    0.972    0.003     0.004     7.794

      TOTAL BOND STRAIN ENERGY =     3.0834


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      O1     3    9    6    0     112.764    106.872      5.892      1.152      1.579
 N1   C1 #2      C2     9    3   37    1     119.063    119.569     -0.506      0.006      0.997
 N1   C1 #2      C7     9    3   37    1     123.655    119.569      4.086      0.354      0.997
 C2   C1 #2      C7    37    3   37    2     117.282    115.566      1.716      0.060      0.933
 C1   C2 #3      C3     3   37   37    1     121.531    114.475      7.056      0.828      0.798
 C1   C2 #3      N2     3   37   38    1     115.658    112.724      2.934      0.205      1.109
 C3   C2 #3      N2    37   37   38    0     122.810    126.139     -3.329      0.148      0.596
 C2   C3 #4      C4    37   37   37    0     118.516    119.977     -1.461      0.032      0.669
 C2   C3 #4      H1    37   37    5    0     121.790    120.571      1.219      0.018      0.563
 C4   C3 #4      H1    37   37    5    0     119.688    120.571     -0.883      0.010      0.563
 C3   C4 #5      C5    37   37   37    0     119.402    119.977     -0.575      0.005      0.669
 C3   C4 #5      H2    37   37    5    0     120.279    120.571     -0.292      0.001      0.563
 C5   C4 #5      H2    37   37    5    0     120.319    120.571     -0.252      0.001      0.563
 C4   C5 #6      C6    37   37   37    0     118.264    119.977     -1.713      0.044      0.669
 C4   C5 #6      H3    37   37    5    0     121.128    120.571      0.557      0.004      0.563
 C6   C5 #6      H3    37   37    5    0     120.608    120.571      0.037      0.000      0.563
 C5   C6 #7      N2    37   37   38    0     123.787    126.139     -2.352      0.073      0.596
 C5   C6 #7      H4    37   37    5    0     121.094    120.571      0.523      0.003      0.563
 N2   C6 #7      H4    38   37    5    0     115.118    115.588     -0.470      0.003      0.693
 C2   N2 #8      C6    37   38   37    0     117.220    115.406      1.814      0.077      1.085
 C1   C7 #9      C8     3   37   37    1     119.659    114.475      5.184      0.453      0.798
 C1   C7 #9      C12    3   37   37    1     119.730    114.475      5.255      0.465      0.798
 C8   C7 #9      C12   37   37   37    0     120.596    119.977      0.619      0.006      0.669
 C7   C8 #10     C9    37   37   37    0     119.515    119.977     -0.462      0.003      0.669
 C7   C8 #10     H5    37   37    5    0     120.574    120.571      0.003      0.000      0.563
 C9   C8 #10     H5    37   37    5    0     119.907    120.571     -0.664      0.005      0.563
 C8   C9 #11     C10   37   37   37    0     120.026    119.977      0.049      0.000      0.669
 C8   C9 #11     H6    37   37    5    0     119.996    120.571     -0.575      0.004      0.563
 C10  C9 #11     H6    37   37    5    0     119.976    120.571     -0.595      0.004      0.563
 C9   C10 #12    C11   37   37   37    0     120.287    119.977      0.310      0.001      0.669
 C9   C10 #12    H7    37   37    5    0     119.870    120.571     -0.701      0.006      0.563
 C11  C10 #12    H7    37   37    5    0     119.840    120.571     -0.731      0.007      0.563
 C10  C11 #13    C12   37   37   37    0     119.988    119.977      0.011      0.000      0.669
 C10  C11 #13    H8    37   37    5    0     120.054    120.571     -0.517      0.003      0.563
 C12  C11 #13    H8    37   37    5    0     119.956    120.571     -0.615      0.005      0.563
 C7   C12 #14    C11   37   37   37    0     119.587    119.977     -0.390      0.002      0.669
 C7   C12 #14    H9    37   37    5    0     120.159    120.571     -0.412      0.002      0.563
 C11  C12 #14    H9    37   37    5    0     120.251    120.571     -0.320      0.001      0.563
 N1   O1 #15     H10    9    6   21    0     101.917    101.592      0.325      0.003      1.115

     TOTAL ANGLE STRAIN ENERGY =     3.9955


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      O1     3    9    6    0     112.764      5.892      0.016      0.069      0.300
 O1   N1 #1      C1     6    9    3    0     112.764      5.892      0.005      0.020      0.300
 N1   C1 #2      C2     9    3   37    2     119.063     -0.506      0.016     -0.006      0.300
 C2   C1 #2      N1    37    3    9    2     119.063     -0.506      0.046     -0.018      0.300
 N1   C1 #2      C7     9    3   37    2     123.655      4.086      0.016      0.048      0.300
 C7   C1 #2      N1    37    3    9    2     123.655      4.086      0.031      0.096      0.300
 C2   C1 #2      C7    37    3   37    3     117.282      1.716      0.046      0.060      0.300
 C7   C1 #2      C2    37    3   37    3     117.282      1.716      0.031      0.040      0.300
 C1   C2 #3      C3     3   37   37    1     121.531      7.056      0.046      0.147      0.179
 C3   C2 #3      C1    37   37    3    1     121.531      7.056      0.019      0.073      0.217
 C1   C2 #3      N2     3   37   38    1     115.658      2.934      0.046      0.103      0.300
 N2   C2 #3      C1    38   37    3    1     115.658      2.934      0.025      0.055      0.300
 C3   C2 #3      N2    37   37   38    0     122.810     -3.329      0.019      0.067     -0.424
 N2   C2 #3      C3    38   37   37    0     122.810     -3.329      0.025      0.096     -0.466
 C2   C3 #4      C4    37   37   37    0     118.516     -1.461      0.019      0.029     -0.411
 C4   C3 #4      C2    37   37   37    0     118.516     -1.461      0.019      0.029     -0.411
 C2   C3 #4      H1    37   37    5    0     121.790      1.219      0.019      0.015      0.250
 H1   C3 #4      C2     5   37   37    0     121.790      1.219      0.000      0.000      0.279
 C4   C3 #4      H1    37   37    5    0     119.688     -0.883      0.019     -0.011      0.250
 H1   C3 #4      C4     5   37   37    0     119.688     -0.883      0.000      0.000      0.279
 C3   C4 #5      C5    37   37   37    0     119.402     -0.575      0.019      0.011     -0.411
 C5   C4 #5      C3    37   37   37    0     119.402     -0.575      0.016      0.010     -0.411
 C3   C4 #5      H2    37   37    5    0     120.279     -0.292      0.019     -0.004      0.250
 H2   C4 #5      C3     5   37   37    0     120.279     -0.292      0.003     -0.001      0.279
 C5   C4 #5      H2    37   37    5    0     120.319     -0.252      0.016     -0.003      0.250
 H2   C4 #5      C5     5   37   37    0     120.319     -0.252      0.003      0.000      0.279
 C4   C5 #6      C6    37   37   37    0     118.264     -1.713      0.016      0.028     -0.411
 C6   C5 #6      C4    37   37   37    0     118.264     -1.713      0.011      0.019     -0.411
 C4   C5 #6      H3    37   37    5    0     121.128      0.557      0.016      0.006      0.250
 H3   C5 #6      C4     5   37   37    0     121.128      0.557      0.000      0.000      0.279
 C6   C5 #6      H3    37   37    5    0     120.608      0.037      0.011      0.000      0.250
 H3   C5 #6      C6     5   37   37    0     120.608      0.037      0.000      0.000      0.279
 C5   C6 #7      N2    37   37   38    0     123.787     -2.352      0.011      0.027     -0.424
 N2   C6 #7      C5    38   37   37    0     123.787     -2.352      0.016      0.044     -0.466
 C5   C6 #7      H4    37   37    5    0     121.094      0.523      0.011      0.004      0.250
 H4   C6 #7      C5     5   37   37    0     121.094      0.523      0.002      0.001      0.279
 N2   C6 #7      H4    38   37    5    0     115.118     -0.470      0.016     -0.007      0.389
 H4   C6 #7      N2     5   37   38    0     115.118     -0.470      0.002     -0.001      0.267
 C2   N2 #8      C6    37   38   37    0     117.220      1.814      0.025     -0.039     -0.342
 C6   N2 #8      C2    37   38   37    0     117.220      1.814      0.016     -0.025     -0.342
 C1   C7 #9      C8     3   37   37    1     119.659      5.184      0.031      0.073      0.179
 C8   C7 #9      C1    37   37    3    1     119.659      5.184      0.025      0.070      0.217
 C1   C7 #9      C12    3   37   37    1     119.730      5.255      0.031      0.074      0.179
 C12  C7 #9      C1    37   37    3    1     119.730      5.255      0.024      0.070      0.217
 C8   C7 #9      C12   37   37   37    0     120.596      0.619      0.025     -0.016     -0.411
 C12  C7 #9      C8    37   37   37    0     120.596      0.619      0.024     -0.016     -0.411
 C7   C8 #10     C9    37   37   37    0     119.515     -0.462      0.025      0.012     -0.411
 C9   C8 #10     C7    37   37   37    0     119.515     -0.462      0.021      0.010     -0.411
 C7   C8 #10     H5    37   37    5    0     120.574      0.003      0.025      0.000      0.250
 H5   C8 #10     C7     5   37   37    0     120.574      0.003      0.003      0.000      0.279
 C9   C8 #10     H5    37   37    5    0     119.907     -0.664      0.021     -0.009      0.250
 H5   C8 #10     C9     5   37   37    0     119.907     -0.664      0.003     -0.001      0.279
 C8   C9 #11     C10   37   37   37    0     120.026      0.049      0.021     -0.001     -0.411
 C10  C9 #11     C8    37   37   37    0     120.026      0.049      0.022     -0.001     -0.411
 C8   C9 #11     H6    37   37    5    0     119.996     -0.575      0.021     -0.008      0.250
 H6   C9 #11     C8     5   37   37    0     119.996     -0.575      0.003     -0.001      0.279
 C10  C9 #11     H6    37   37    5    0     119.976     -0.595      0.022     -0.008      0.250
 H6   C9 #11     C10    5   37   37    0     119.976     -0.595      0.003     -0.001      0.279
 C9   C10 #12    C11   37   37   37    0     120.287      0.310      0.022     -0.007     -0.411
 C11  C10 #12    C9    37   37   37    0     120.287      0.310      0.022     -0.007     -0.411
 C9   C10 #12    H7    37   37    5    0     119.870     -0.701      0.022     -0.010      0.250
 H7   C10 #12    C9     5   37   37    0     119.870     -0.701      0.003     -0.002      0.279
 C11  C10 #12    H7    37   37    5    0     119.840     -0.731      0.022     -0.010      0.250
 H7   C10 #12    C11    5   37   37    0     119.840     -0.731      0.003     -0.002      0.279
 C10  C11 #13    C12   37   37   37    0     119.988      0.011      0.022      0.000     -0.411
 C12  C11 #13    C10   37   37   37    0     119.988      0.011      0.021      0.000     -0.411
 C10  C11 #13    H8    37   37    5    0     120.054     -0.517      0.022     -0.007      0.250
 H8   C11 #13    C10    5   37   37    0     120.054     -0.517      0.003     -0.001      0.279
 C12  C11 #13    H8    37   37    5    0     119.956     -0.615      0.021     -0.008      0.250
 H8   C11 #13    C12    5   37   37    0     119.956     -0.615      0.003     -0.001      0.279
 C7   C12 #14    C11   37   37   37    0     119.587     -0.390      0.024      0.010     -0.411
 C11  C12 #14    C7    37   37   37    0     119.587     -0.390      0.021      0.008     -0.411
 C7   C12 #14    H9    37   37    5    0     120.159     -0.412      0.024     -0.006      0.250
 H9   C12 #14    C7     5   37   37    0     120.159     -0.412      0.003     -0.001      0.279
 C11  C12 #14    H9    37   37    5    0     120.251     -0.320      0.021     -0.004      0.250
 H9   C12 #14    C11    5   37   37    0     120.251     -0.320      0.003     -0.001      0.279
 N1   O1 #15     H10    9    6   21    0     101.917      0.325      0.005      0.001      0.300
 H10  O1 #15     N1    21    6    9    0     101.917      0.325      0.003      0.000      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1811


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   C2   C7 #9          9  3 37 37         0.000       0.000      0.130
 N1   C1   C7   C2 #3          9  3 37 37         0.000       0.000      0.130
 C2   C1   C7   N1 #1         37  3 37  9         0.000       0.000      0.130
 C1   C2   C3   N2 #8          3 37 37 38         0.303       0.000      0.035
 C1   C2   N2   C3 #4          3 37 38 37        -0.286       0.000      0.035
 C3   C2   N2   C1 #2         37 37 38  3         0.307       0.000      0.035
 C2   C3   C4   H1 #16        37 37 37  5        -0.752       0.000      0.015
 C2   C3   H1   C4 #5         37 37  5 37         0.777       0.000      0.015
 C4   C3   H1   C2 #3         37 37  5 37        -0.760       0.000      0.015
 C3   C4   C5   H2 #17        37 37 37  5        -0.321       0.000      0.015
 C3   C4   H2   C5 #6         37 37  5 37         0.324       0.000      0.015
 C5   C4   H2   C3 #4         37 37  5 37        -0.324       0.000      0.015
 C4   C5   C6   H3 #18        37 37 37  5        -0.256       0.000      0.015
 C4   C5   H3   C6 #7         37 37  5 37         0.263       0.000      0.015
 C6   C5   H3   C4 #5         37 37  5 37        -0.262       0.000      0.015
 C5   C6   N2   H4 #19        37 37 38  5         0.000       0.000      0.046
 C5   C6   H4   N2 #8         37 37  5 38         0.000       0.000      0.046
 N2   C6   H4   C5 #6         38 37  5 37         0.000       0.000      0.046
 C1   C7   C8   C12 #14        3 37 37 37        -1.218       0.001      0.027
 C1   C7   C12  C8 #10         3 37 37 37         1.218       0.001      0.027
 C8   C7   C12  C1 #2         37 37 37  3        -1.229       0.001      0.027
 C7   C8   C9   H5 #20        37 37 37  5        -0.705       0.000      0.015
 C7   C8   H5   C9 #11        37 37  5 37         0.712       0.000      0.015
 C9   C8   H5   C7 #9         37 37  5 37        -0.707       0.000      0.015
 C8   C9   C10  H6 #21        37 37 37  5        -0.436       0.000      0.015
 C8   C9   H6   C10 #12       37 37  5 37         0.436       0.000      0.015
 C10  C9   H6   C8 #10        37 37  5 37        -0.436       0.000      0.015
 C9   C10  C11  H7 #22        37 37 37  5        -0.561       0.000      0.015
 C9   C10  H7   C11 #13       37 37  5 37         0.559       0.000      0.015
 C11  C10  H7   C9 #11        37 37  5 37        -0.558       0.000      0.015
 C10  C11  C12  H8 #23        37 37 37  5        -0.432       0.000      0.015
 C10  C11  H8   C12 #14       37 37  5 37         0.432       0.000      0.015
 C12  C11  H8   C10 #12       37 37  5 37        -0.432       0.000      0.015
 C7   C12  C11  H9 #24        37 37 37  5         0.525       0.000      0.015
 C7   C12  H9   C11 #13       37 37  5 37        -0.528       0.000      0.015
 C11  C12  H9   C7 #9         37 37  5 37         0.529       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0051


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3        9   3  37  37     1     151.447     0.571   0.000   2.500   0.000
 N1   C1 #2      C2 #3      N2        9   3  37  38     1     -28.217     0.559   0.000   2.500   0.000
 N1   C1 #2      C7 #9      C8        9   3  37  37     1     116.531     2.001   0.000   2.500   0.000
 N1   C1 #2      C7 #9      C12       9   3  37  37     1     -64.871     2.049   0.000   2.500   0.000
 C1   N1 #1      O1 #15     H10       3   9   6  21     0    -175.379     0.023   0.000   3.600   0.000
 C1   C2 #3      C3 #4      C4        3  37  37  37     0    -179.933     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H1        3  37  37   5     0      -0.817     0.001   0.000   7.000   0.000
 C1   C2 #3      N2 #8      C6        3  37  38  37     0     179.791     0.000   0.000   7.000   0.000
 C1   C7 #9      C8 #10     C9        3  37  37  37     0     178.242     0.007   0.000   7.000   0.000
 C1   C7 #9      C8 #10     H5        3  37  37   5     0      -2.576     0.014   0.000   7.000   0.000
 C1   C7 #9      C12 #14    C11       3  37  37  37     0    -178.242     0.007   0.000   7.000   0.000
 C1   C7 #9      C12 #14    H9        3  37  37   5     0       2.365     0.012   0.000   7.000   0.000
 C2   C1 #2      N1 #1      O1       37   3   9   6     0     178.096     0.018   0.000  16.000   0.000
 C2   C1 #2      C7 #9      C8       37   3  37  37     1     -63.488     2.002   0.000   2.500   0.000
 C2   C1 #2      C7 #9      C12      37   3  37  37     1     115.110     2.050   0.000   2.500   0.000
 C2   C3 #4      C4 #5      C5       37  37  37  37     0       0.183     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      H2       37  37  37   5     0     179.812     0.000   0.000   7.000   0.000
 C2   N2 #8      C6 #7      C5       37  38  37  37     0       0.143     0.000   0.000   7.000   0.000
 C2   N2 #8      C6 #7      H4       37  38  37   5     0    -179.813     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C7       37  37   3  37     1     -28.535     0.570   0.000   2.500   0.000
 C3   C2 #3      N2 #8      C6       37  37  38  37     0       0.131     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      C6       37  37  37  37     0       0.067     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      H3       37  37  37   5     0     179.768     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      N2       37  37  37  38     0      -0.293     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      N2       37  37  37  38     0      -0.242     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H4       37  37  37   5     0     179.712     0.000   0.000   7.000   0.000
 C5   C4 #5      C3 #4      H1       37  37  37   5     0    -178.951     0.002   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H2       37  37  37   5     0    -179.561     0.000   0.000   7.000   0.000
 N2   C2 #3      C1 #2      C7       38  37   3  37     1     151.801     0.558   0.000   2.500   0.000
 N2   C2 #3      C3 #4      H1       38  37  37   5     0     178.823     0.003   0.000   7.000   0.000
 N2   C6 #7      C5 #6      H3       38  37  37   5     0    -179.944     0.000   0.000   7.000   0.000
 C7   C1 #2      N1 #1      O1       37   3   9   6     0      -1.924     0.018   0.000  16.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0       0.048     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H6       37  37  37   5     0     179.544     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    C10      37  37  37  37     0      -0.046     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    H8       37  37  37   5     0    -179.548     0.000   0.000   7.000   0.000
 C8   C7 #9      C12 #14    C11      37  37  37  37     0       0.342     0.000   0.000   7.000   0.000
 C8   C7 #9      C12 #14    H9       37  37  37   5     0    -179.050     0.002   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0       0.246     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H7       37  37  37   5     0     179.599     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      C12      37  37  37  37     0      -0.343     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    C12      37  37  37  37     0      -0.247     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H8       37  37  37   5     0     179.254     0.001   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H5       37  37  37   5     0    -179.139     0.002   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H9       37  37  37   5     0     179.346     0.001   0.000   7.000   0.000
 C11  C10 #12    C9 #11     H6       37  37  37   5     0    -179.250     0.001   0.000   7.000   0.000
 C12  C7 #9      C8 #10     H5       37  37  37   5     0     178.839     0.003   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H7       37  37  37   5     0    -179.600     0.000   0.000   7.000   0.000
 H1   C3 #4      C4 #5      H2        5  37  37   5     0       0.677     0.001   0.000   7.000   0.000
 H2   C4 #5      C5 #6      H3        5  37  37   5     0       0.140     0.000   0.000   7.000   0.000
 H3   C5 #6      C6 #7      H4        5  37  37   5     0       0.009     0.000   0.000   7.000   0.000
 H5   C8 #10     C9 #11     H6        5  37  37   5     0       0.357     0.000   0.000   7.000   0.000
 H6   C9 #11     C10 #12    H7        5  37  37   5     0       0.103     0.000   0.000   7.000   0.000
 H7   C10 #12    C11 #13    H8        5  37  37   5     0      -0.099     0.000   0.000   7.000   0.000
 H8   C11 #13    C12 #14    H9        5  37  37   5     0      -0.156     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    10.4806


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    93.627    33.198    61.816   -28.619    50.009    10.420

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       3.648   -0.028    0.220   -0.248    5.183  4.015  0.066 
 C4 #5      C1 #2       3.791   -0.045    0.177   -0.222   -2.700  4.095  0.067 
 C5 #6      C1 #2       4.243   -0.064    0.042   -0.106   -3.221  4.095  0.067 
 C5 #6      C2 #3       2.741    4.769    6.865   -2.096   -5.304  4.193  0.068 
 C6 #7      N1 #1       4.117   -0.065    0.048   -0.113   -6.541  4.015  0.066 
 C6 #7      C1 #2       3.663   -0.009    0.268   -0.277    2.979  4.095  0.067 
 C6 #7      C3 #4       2.730    4.950    7.099   -2.150   -2.150  4.193  0.068 
 N2 #8      N1 #1       2.787    1.318    2.324   -1.006   27.922  3.762  0.072 
 N2 #8      C4 #5       2.795    2.326    3.639   -1.313    8.141  3.995  0.065 
 C7 #9      C3 #4       2.982    2.015    3.242   -1.227   -1.062  4.193  0.068 
 C7 #9      C4 #5       4.352   -0.064    0.042   -0.106   -0.975  4.193  0.068 
 C7 #9      C6 #7       4.824   -0.043    0.011   -0.054    0.940  4.193  0.068 
 C7 #9      N2 #8       3.714   -0.047    0.164   -0.211   -3.536  3.995  0.065 
 C8 #10     N1 #1       3.503    0.035    0.358   -0.323    5.394  4.015  0.066 
 C8 #10     C2 #3       3.170    0.951    1.782   -0.830   -4.597  4.193  0.068 
 C8 #10     C3 #4       3.406    0.305    0.828   -0.523    2.162  4.193  0.068 
 C8 #10     C4 #5       4.608   -0.053    0.020   -0.073    1.604  4.193  0.068 
 C8 #10     N2 #8       4.210   -0.060    0.033   -0.093    7.249  3.995  0.065 
 C9 #11     C1 #2       3.775   -0.042    0.186   -0.228   -2.711  4.095  0.067 
 C9 #11     C2 #3       4.461   -0.060    0.030   -0.090   -4.375  4.193  0.068 
 C9 #11     C3 #4       4.440   -0.061    0.032   -0.093    1.664  4.193  0.068 
 C10 #12    C1 #2       4.271   -0.063    0.039   -0.102   -3.200  4.095  0.067 
 C10 #12    C7 #9       2.783    4.126    6.029   -1.903   -1.137  4.193  0.068 
 C11 #13    N1 #1       4.482   -0.049    0.016   -0.064    5.638  4.015  0.066 
 C11 #13    C1 #2       3.775   -0.042    0.186   -0.227   -2.711  4.095  0.067 
 C11 #13    C2 #3       4.767   -0.046    0.013   -0.058   -4.097  4.193  0.068 
 C11 #13    C3 #4       4.736   -0.047    0.014   -0.061    1.561  4.193  0.068 
 C11 #13    C8 #10      2.799    3.905    5.740   -1.835    1.967  4.193  0.068 
 C12 #14    N1 #1       3.158    0.521    1.151   -0.630    5.973  4.015  0.066 
 C12 #14    C2 #3       3.589    0.085    0.458   -0.373   -4.068  4.193  0.068 
 C12 #14    C3 #4       3.786   -0.021    0.243   -0.264    1.948  4.193  0.068 
 C12 #14    C9 #11      2.798    3.920    5.759   -1.840    1.968  4.193  0.068 
 O1 #15     C2 #3       3.664   -0.046    0.154   -0.200   -8.954  3.936  0.063 
 O1 #15     N2 #8       4.152   -0.049    0.014   -0.063   16.513  3.652  0.073 
 O1 #15     C7 #9       2.673    3.043    4.564   -1.521   -2.657  3.936  0.063 
 O1 #15     C8 #10      3.666   -0.046    0.153   -0.199    4.517  3.936  0.063 
 O1 #15     C11 #13     4.112   -0.058    0.036   -0.094    4.034  3.936  0.063 
 O1 #15     C12 #14     2.978    0.869    1.633   -0.764    5.544  3.936  0.063 
 H1 #16     C1 #2       2.774    0.336    0.651   -0.315    3.673  3.633  0.027 
 H1 #16     C5 #6       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H1 #16     C6 #7       3.814   -0.025    0.023   -0.047    2.063  3.793  0.025 
 H1 #16     N2 #8       3.398   -0.032    0.039   -0.071   -6.718  3.450  0.032 
 H1 #16     C7 #9       2.701    0.719    1.159   -0.441    1.561  3.793  0.025 
 H1 #16     C8 #10      3.121    0.086    0.260   -0.174   -2.356  3.793  0.025 
 H1 #16     C9 #11      3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H1 #16     C11 #13     3.959   -0.023    0.014   -0.037   -1.864  3.793  0.025 
 H1 #16     C12 #14     3.209    0.044    0.190   -0.146   -2.293  3.793  0.025 
 H2 #17     C2 #3       3.386   -0.002    0.101   -0.103    4.307  3.793  0.025 
 H2 #17     C6 #7       3.374    0.000    0.105   -0.105    1.746  3.793  0.025 
 H2 #17     H1 #16      2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H3 #18     C2 #3       3.825   -0.024    0.022   -0.047    5.093  3.793  0.025 
 H3 #18     C3 #4       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #18     N2 #8       3.383   -0.032    0.041   -0.073   -6.748  3.450  0.032 
 H3 #18     H2 #17      2.499    0.045    0.177   -0.133    2.198  2.970  0.022 
 H4 #19     C2 #3       3.273    0.023    0.151   -0.128    4.454  3.793  0.025 
 H4 #19     C3 #4       3.815   -0.024    0.023   -0.047   -1.933  3.793  0.025 
 H4 #19     C4 #5       3.380   -0.001    0.103   -0.104   -1.634  3.793  0.025 
 H4 #19     H3 #18      2.498    0.045    0.178   -0.133    2.199  2.970  0.022 
 H5 #20     N1 #1       3.667   -0.029    0.016   -0.045   -6.874  3.489  0.031 
 H5 #20     C1 #2       2.712    0.454    0.819   -0.364    3.754  3.633  0.027 
 H5 #20     C2 #3       3.067    0.121    0.316   -0.195    6.332  3.793  0.025 
 H5 #20     C3 #4       3.423   -0.007    0.089   -0.096   -2.151  3.793  0.025 
 H5 #20     C10 #12     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #20     C11 #13     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H5 #20     C12 #14     3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H6 #21     C7 #9       3.401   -0.004    0.096   -0.100    0.933  3.793  0.025 
 H6 #21     C11 #13     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H6 #21     C12 #14     3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H6 #21     H5 #20      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #22     C7 #9       3.870   -0.024    0.019   -0.043    1.095  3.793  0.025 
 H7 #22     C8 #10      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #22     C12 #14     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H7 #22     H6 #21      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H8 #23     C7 #9       3.400   -0.004    0.096   -0.100    0.933  3.793  0.025 
 H8 #23     C8 #10      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H8 #23     C9 #11      3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H8 #23     H7 #22      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H9 #24     N1 #1       3.055    0.013    0.161   -0.148   -8.231  3.489  0.031 
 H9 #24     C1 #2       2.706    0.468    0.838   -0.370    3.763  3.633  0.027 
 H9 #24     C2 #3       3.791   -0.025    0.025   -0.049    5.137  3.793  0.025 
 H9 #24     C3 #4       4.063   -0.021    0.010   -0.031   -1.817  3.793  0.025 
 H9 #24     C8 #10      3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H9 #24     C9 #11      3.885   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H9 #24     C10 #12     3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H9 #24     O1 #15      2.850    0.042    0.234   -0.192   -5.788  3.325  0.035 
 H9 #24     H8 #23      2.485    0.052    0.189   -0.137    2.211  2.970  0.022 
 H10 #25    C1 #2       3.014   -0.017    0.102   -0.118    9.026  3.299  0.033 
 H10 #25    C7 #9       3.631   -0.027    0.014   -0.041    3.111  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEYBIK

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    SI2 #2       19    O1 #3         6    O2 #4         6
 O3 #5         6    C1 #6         1    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        1    H1 #11       21    H2 #12       21
 H3 #13        5    H4 #14        5    H9 #15        5    H10 #16       5
 H11 #17       5    H12 #18       5    H13 #19       5    H14 #20       5
 H15 #21       5    H16 #22       5    H17 #23       5    H18 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     SI2 #2      SI     O1 #3       -O-    O2 #4       -O- 
 O3 #5       -O-    C1 #6       CR     C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      CR     H1 #11      HO     H2 #12      HO  
 H3 #13      HC     H4 #14      HC     H9 #15      HC     H10 #16     HC  
 H11 #17     HC     H12 #18     HC     H13 #19     HC     H14 #20     HC  
 H15 #21     HC     H16 #22     HC     H17 #23     HC     H18 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.756    SI2 #2     0.756    O1 #3     -0.595    O2 #4     -0.697
 O3 #5     -0.697    C1 #6     -0.081    C2 #7      0.000    C3 #8     -0.081
 C4 #9     -0.081    C5 #10    -0.081    H1 #11     0.400    H2 #12     0.400
 H3 #13     0.000    H4 #14     0.000    H9 #15     0.000    H10 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H13 #19    0.000    H14 #20    0.000
 H15 #21    0.000    H16 #22    0.000    H17 #23    0.000    H18 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    SI2 #2     0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H9 #15     0.000    H10 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H13 #19    0.000    H14 #20    0.000
 H15 #21    0.000    H16 #22    0.000    H17 #23    0.000    H18 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -63.59484
 
 Bond Stretching          4.10373
 Angle Bending            8.23662
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -5.92196
 Bond Torsion
     Rotatable Bonds     -1.21095
     Ring Bonds          -3.18515
     Total Torsion       -4.39610
 Nonbonded
     vdW Repulsion       15.24285
     vdW Attraction     -12.18821
     Net vdW              3.05464
 Electrostatic          -68.67176
 
     RMS gradient =  1.30E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     O1 #3         19    6     0      1.682    1.660    0.022     0.162     4.661
 SI1 #1     O2 #4         19    6     0      1.663    1.660    0.003     0.004     4.661
 SI1 #1     C1 #6         19    1     0      1.917    1.830    0.087     1.321     2.866
 SI1 #1     C4 #9         19    1     0      1.866    1.830    0.036     0.248     2.866
 SI2 #2     O1 #3         19    6     0      1.682    1.660    0.022     0.158     4.661
 SI2 #2     O3 #5         19    6     0      1.665    1.660    0.005     0.008     4.661
 SI2 #2     C3 #8         19    1     0      1.918    1.830    0.088     1.347     2.866
 SI2 #2     C5 #10        19    1     0      1.862    1.830    0.032     0.201     2.866
 O2 #4      H1 #11         6   21     0      0.970    0.972   -0.002     0.002     7.794
 O3 #5      H2 #12         6   21     0      0.970    0.972   -0.002     0.002     7.794
 C1 #6      C2 #7          1    1     0      1.541    1.508    0.033     0.314     4.258
 C1 #6      H3 #13         1    5     0      1.096    1.093    0.003     0.004     4.766
 C1 #6      H4 #14         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #7      C3 #8          1    1     0      1.541    1.508    0.033     0.310     4.258
 C2 #7      H9 #15         1    5     0      1.098    1.093    0.005     0.008     4.766
 C2 #7      H10 #16        1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #8      H11 #17        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #8      H12 #18        1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #9      H13 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #9      H14 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #9      H15 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #10     H16 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #10     H17 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #10     H18 #24        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.1037


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     O2     6   19    6    0     107.172    111.280     -4.108      0.400      1.051
 O1   SI1 #1     C1     6   19    1    0     106.627    113.958     -7.331      0.962      0.777
 O1   SI1 #1     C4     6   19    1    0     110.869    113.958     -3.089      0.166      0.777
 O2   SI1 #1     C1     6   19    1    0     111.325    113.958     -2.633      0.120      0.777
 O2   SI1 #1     C4     6   19    1    0     111.535    113.958     -2.423      0.102      0.777
 C1   SI1 #1     C4     1   19    1    0     109.194    113.339     -4.145      0.239      0.616
 O1   SI2 #2     O3     6   19    6    0     106.671    111.280     -4.609      0.505      1.051
 O1   SI2 #2     C3     6   19    1    0     106.712    113.958     -7.246      0.939      0.777
 O1   SI2 #2     C5     6   19    1    0     111.607    113.958     -2.351      0.096      0.777
 O3   SI2 #2     C3     6   19    1    0     110.736    113.958     -3.222      0.181      0.777
 O3   SI2 #2     C5     6   19    1    0     111.435    113.958     -2.523      0.110      0.777
 C3   SI2 #2     C5     1   19    1    0     109.554    113.339     -3.785      0.199      0.616
 SI1  O1 #3      SI2   19    6   19    0     130.110    141.096    -10.986      1.829      0.642
 SI1  O2 #4      H1    19    6   21    0     115.132    118.204     -3.072      0.126      0.597
 SI2  O3 #5      H2    19    6   21    0     115.327    118.204     -2.877      0.111      0.597
 SI1  C1 #6      C2    19    1    1    0     114.247    115.436     -1.189      0.024      0.755
 SI1  C1 #6      H3    19    1    5    0     107.997    113.195     -5.198      0.276      0.450
 SI1  C1 #6      H4    19    1    5    0     108.064    113.195     -5.131      0.269      0.450
 C2   C1 #6      H3     1    1    5    0     109.426    110.549     -1.123      0.018      0.636
 C2   C1 #6      H4     1    1    5    0     109.574    110.549     -0.975      0.013      0.636
 H3   C1 #6      H4     5    1    5    0     107.296    108.836     -1.540      0.027      0.516
 C1   C2 #7      C3     1    1    1    0     113.626    109.608      4.018      0.293      0.851
 C1   C2 #7      H9     1    1    5    0     110.019    110.549     -0.530      0.004      0.636
 C1   C2 #7      H10    1    1    5    0     108.169    110.549     -2.380      0.080      0.636
 C3   C2 #7      H9     1    1    5    0     109.980    110.549     -0.569      0.005      0.636
 C3   C2 #7      H10    1    1    5    0     108.154    110.549     -2.395      0.081      0.636
 H9   C2 #7      H10    5    1    5    0     106.619    108.836     -2.217      0.056      0.516
 SI2  C3 #8      C2    19    1    1    0     114.453    115.436     -0.983      0.016      0.755
 SI2  C3 #8      H11   19    1    5    0     108.009    113.195     -5.186      0.275      0.450
 SI2  C3 #8      H12   19    1    5    0     107.921    113.195     -5.274      0.285      0.450
 C2   C3 #8      H11    1    1    5    0     109.367    110.549     -1.182      0.020      0.636
 C2   C3 #8      H12    1    1    5    0     109.537    110.549     -1.012      0.014      0.636
 H11  C3 #8      H12    5    1    5    0     107.306    108.836     -1.530      0.027      0.516
 SI1  C4 #9      H13   19    1    5    0     110.780    113.195     -2.415      0.059      0.450
 SI1  C4 #9      H14   19    1    5    0     110.831    113.195     -2.364      0.056      0.450
 SI1  C4 #9      H15   19    1    5    0     110.908    113.195     -2.287      0.052      0.450
 H13  C4 #9      H14    5    1    5    0     108.079    108.836     -0.757      0.007      0.516
 H13  C4 #9      H15    5    1    5    0     108.050    108.836     -0.785      0.007      0.516
 H14  C4 #9      H15    5    1    5    0     108.077    108.836     -0.759      0.007      0.516
 SI2  C5 #10     H16   19    1    5    0     110.911    113.195     -2.284      0.052      0.450
 SI2  C5 #10     H17   19    1    5    0     110.861    113.195     -2.334      0.055      0.450
 SI2  C5 #10     H18   19    1    5    0     110.906    113.195     -2.289      0.052      0.450
 H16  C5 #10     H17    5    1    5    0     107.992    108.836     -0.844      0.008      0.516
 H16  C5 #10     H18    5    1    5    0     108.029    108.836     -0.807      0.007      0.516
 H17  C5 #10     H18    5    1    5    0     108.018    108.836     -0.818      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.2366


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   SI1 #1     O2     6   19    6    0     107.172     -4.108      0.022     -0.070      0.300
 O2   SI1 #1     O1     6   19    6    0     107.172     -4.108      0.003     -0.010      0.300
 O1   SI1 #1     C1     6   19    1    0     106.627     -7.331      0.022     -0.124      0.300
 C1   SI1 #1     O1     1   19    6    0     106.627     -7.331      0.087     -0.481      0.300
 O1   SI1 #1     C4     6   19    1    0     110.869     -3.089      0.022     -0.052      0.300
 C4   SI1 #1     O1     1   19    6    0     110.869     -3.089      0.036     -0.084      0.300
 O2   SI1 #1     C1     6   19    1    0     111.325     -2.633      0.003     -0.006      0.300
 C1   SI1 #1     O2     1   19    6    0     111.325     -2.633      0.087     -0.173      0.300
 O2   SI1 #1     C4     6   19    1    0     111.535     -2.423      0.003     -0.006      0.300
 C4   SI1 #1     O2     1   19    6    0     111.535     -2.423      0.036     -0.066      0.300
 C1   SI1 #1     C4     1   19    1    0     109.194     -4.145      0.087     -0.272      0.300
 C4   SI1 #1     C1     1   19    1    0     109.194     -4.145      0.036     -0.112      0.300
 O1   SI2 #2     O3     6   19    6    0     106.671     -4.609      0.022     -0.077      0.300
 O3   SI2 #2     O1     6   19    6    0     106.671     -4.609      0.005     -0.017      0.300
 O1   SI2 #2     C3     6   19    1    0     106.712     -7.246      0.022     -0.121      0.300
 C3   SI2 #2     O1     1   19    6    0     106.712     -7.246      0.088     -0.481      0.300
 O1   SI2 #2     C5     6   19    1    0     111.607     -2.351      0.022     -0.039      0.300
 C5   SI2 #2     O1     1   19    6    0     111.607     -2.351      0.032     -0.057      0.300
 O3   SI2 #2     C3     6   19    1    0     110.736     -3.222      0.005     -0.012      0.300
 C3   SI2 #2     O3     1   19    6    0     110.736     -3.222      0.088     -0.214      0.300
 O3   SI2 #2     C5     6   19    1    0     111.435     -2.523      0.005     -0.009      0.300
 C5   SI2 #2     O3     1   19    6    0     111.435     -2.523      0.032     -0.061      0.300
 C3   SI2 #2     C5     1   19    1    0     109.554     -3.785      0.088     -0.251      0.300
 C5   SI2 #2     C3     1   19    1    0     109.554     -3.785      0.032     -0.092      0.300
 SI1  O1 #3      SI2   19    6   19    0     130.110    -10.986      0.022     -0.310      0.500
 SI2  O1 #3      SI1   19    6   19    0     130.110    -10.986      0.022     -0.306      0.500
 SI1  O2 #4      H1    19    6   21    0     115.132     -3.072      0.003     -0.009      0.350
 H1   O2 #4      SI1   21    6   19    0     115.132     -3.072     -0.002      0.001      0.050
 SI2  O3 #5      H2    19    6   21    0     115.327     -2.877      0.005     -0.012      0.350
 H2   O3 #5      SI2   21    6   19    0     115.327     -2.877     -0.002      0.001      0.050
 SI1  C1 #6      C2    19    1    1    0     114.247     -1.189      0.087     -0.130      0.500
 C2   C1 #6      SI1    1    1   19    0     114.247     -1.189      0.033     -0.030      0.300
 SI1  C1 #6      H3    19    1    5    0     107.997     -5.198      0.087     -0.398      0.350
 H3   C1 #6      SI1    5    1   19    0     107.997     -5.198      0.003     -0.002      0.050
 SI1  C1 #6      H4    19    1    5    0     108.064     -5.131      0.087     -0.393      0.350
 H4   C1 #6      SI1    5    1   19    0     108.064     -5.131      0.003     -0.002      0.050
 C2   C1 #6      H3     1    1    5    0     109.426     -1.123      0.033     -0.021      0.227
 H3   C1 #6      C2     5    1    1    0     109.426     -1.123      0.003     -0.001      0.070
 C2   C1 #6      H4     1    1    5    0     109.574     -0.975      0.033     -0.018      0.227
 H4   C1 #6      C2     5    1    1    0     109.574     -0.975      0.003      0.000      0.070
 H3   C1 #6      H4     5    1    5    0     107.296     -1.540      0.003     -0.001      0.115
 H4   C1 #6      H3     5    1    5    0     107.296     -1.540      0.003     -0.001      0.115
 C1   C2 #7      C3     1    1    1    0     113.626      4.018      0.033      0.069      0.206
 C3   C2 #7      C1     1    1    1    0     113.626      4.018      0.033      0.068      0.206
 C1   C2 #7      H9     1    1    5    0     110.019     -0.530      0.033     -0.010      0.227
 H9   C2 #7      C1     5    1    1    0     110.019     -0.530      0.005      0.000      0.070
 C1   C2 #7      H10    1    1    5    0     108.169     -2.380      0.033     -0.045      0.227
 H10  C2 #7      C1     5    1    1    0     108.169     -2.380      0.004     -0.002      0.070
 C3   C2 #7      H9     1    1    5    0     109.980     -0.569      0.033     -0.011      0.227
 H9   C2 #7      C3     5    1    1    0     109.980     -0.569      0.005      0.000      0.070
 C3   C2 #7      H10    1    1    5    0     108.154     -2.395      0.033     -0.045      0.227
 H10  C2 #7      C3     5    1    1    0     108.154     -2.395      0.004     -0.002      0.070
 H9   C2 #7      H10    5    1    5    0     106.619     -2.217      0.005     -0.003      0.115
 H10  C2 #7      H9     5    1    5    0     106.619     -2.217      0.004     -0.003      0.115
 SI2  C3 #8      C2    19    1    1    0     114.453     -0.983      0.088     -0.109      0.500
 C2   C3 #8      SI2    1    1   19    0     114.453     -0.983      0.033     -0.024      0.300
 SI2  C3 #8      H11   19    1    5    0     108.009     -5.186      0.088     -0.402      0.350
 H11  C3 #8      SI2    5    1   19    0     108.009     -5.186      0.003     -0.002      0.050
 SI2  C3 #8      H12   19    1    5    0     107.921     -5.274      0.088     -0.408      0.350
 H12  C3 #8      SI2    5    1   19    0     107.921     -5.274      0.003     -0.002      0.050
 C2   C3 #8      H11    1    1    5    0     109.367     -1.182      0.033     -0.022      0.227
 H11  C3 #8      C2     5    1    1    0     109.367     -1.182      0.003     -0.001      0.070
 C2   C3 #8      H12    1    1    5    0     109.537     -1.012      0.033     -0.019      0.227
 H12  C3 #8      C2     5    1    1    0     109.537     -1.012      0.003      0.000      0.070
 H11  C3 #8      H12    5    1    5    0     107.306     -1.530      0.003     -0.001      0.115
 H12  C3 #8      H11    5    1    5    0     107.306     -1.530      0.003     -0.001      0.115
 SI1  C4 #9      H13   19    1    5    0     110.780     -2.415      0.036     -0.076      0.350
 H13  C4 #9      SI1    5    1   19    0     110.780     -2.415      0.001      0.000      0.050
 SI1  C4 #9      H14   19    1    5    0     110.831     -2.364      0.036     -0.075      0.350
 H14  C4 #9      SI1    5    1   19    0     110.831     -2.364      0.001      0.000      0.050
 SI1  C4 #9      H15   19    1    5    0     110.908     -2.287      0.036     -0.072      0.350
 H15  C4 #9      SI1    5    1   19    0     110.908     -2.287      0.001      0.000      0.050
 H13  C4 #9      H14    5    1    5    0     108.079     -0.757      0.001      0.000      0.115
 H14  C4 #9      H13    5    1    5    0     108.079     -0.757      0.001      0.000      0.115
 H13  C4 #9      H15    5    1    5    0     108.050     -0.785      0.001      0.000      0.115
 H15  C4 #9      H13    5    1    5    0     108.050     -0.785      0.001      0.000      0.115
 H14  C4 #9      H15    5    1    5    0     108.077     -0.759      0.001      0.000      0.115
 H15  C4 #9      H14    5    1    5    0     108.077     -0.759      0.001      0.000      0.115
 SI2  C5 #10     H16   19    1    5    0     110.911     -2.284      0.032     -0.065      0.350
 H16  C5 #10     SI2    5    1   19    0     110.911     -2.284      0.001      0.000      0.050
 SI2  C5 #10     H17   19    1    5    0     110.861     -2.334      0.032     -0.066      0.350
 H17  C5 #10     SI2    5    1   19    0     110.861     -2.334      0.001      0.000      0.050
 SI2  C5 #10     H18   19    1    5    0     110.906     -2.289      0.032     -0.065      0.350
 H18  C5 #10     SI2    5    1   19    0     110.906     -2.289      0.001      0.000      0.050
 H16  C5 #10     H17    5    1    5    0     107.992     -0.844      0.001      0.000      0.115
 H17  C5 #10     H16    5    1    5    0     107.992     -0.844      0.001      0.000      0.115
 H16  C5 #10     H18    5    1    5    0     108.029     -0.807      0.001      0.000      0.115
 H18  C5 #10     H16    5    1    5    0     108.029     -0.807      0.001      0.000      0.115
 H17  C5 #10     H18    5    1    5    0     108.018     -0.818      0.001      0.000      0.115
 H18  C5 #10     H17    5    1    5    0     108.018     -0.818      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -5.9220


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 SI1  O1 #3      SI2 #2     O3       19   6  19   6     0     100.107     0.113   0.000   0.000   0.150
 SI1  O1 #3      SI2 #2     C3       19   6  19   1     0     -18.305     0.118   0.000   0.000   0.150
 SI1  O1 #3      SI2 #2     C5       19   6  19   1     0    -137.961     0.119   0.000   0.000   0.150
 SI1  C1 #6      C2 #7      C3       19   1   1   1     0      63.819     0.003   0.000   0.000   0.300
 SI1  C1 #6      C2 #7      H9       19   1   1   5     0     -59.982     0.000   0.000   0.000   0.300
 SI1  C1 #6      C2 #7      H10      19   1   1   5     0    -176.083     0.003   0.000   0.000   0.300
 SI2  O1 #3      SI1 #1     O2       19   6  19   6     0     138.073     0.119   0.000   0.000   0.150
 SI2  O1 #3      SI1 #1     C1       19   6  19   1     0      18.764     0.117   0.000   0.000   0.150
 SI2  O1 #3      SI1 #1     C4       19   6  19   1     0     -99.990     0.112   0.000   0.000   0.150
 SI2  C3 #8      C2 #7      C1       19   1   1   1     0     -63.281     0.002   0.000   0.000   0.300
 SI2  C3 #8      C2 #7      H9       19   1   1   5     0      60.541     0.000   0.000   0.000   0.300
 SI2  C3 #8      C2 #7      H10      19   1   1   5     0     176.612     0.002   0.000   0.000   0.300
 O1   SI1 #1     O2 #4      H1        6  19   6  21     0      41.582     0.032   0.000   0.000   0.150
 O1   SI1 #1     C1 #6      C2        6  19   1   1     0     -37.859     0.045   0.000   0.000   0.150
 O1   SI1 #1     C1 #6      H3        6  19   1   5     0      84.136     0.061   0.000   0.000   0.176
 O1   SI1 #1     C1 #6      H4        6  19   1   5     0    -160.093     0.044   0.000   0.000   0.176
 O1   SI1 #1     C4 #9      H13       6  19   1   5     0     -60.575     0.000   0.000   0.000   0.176
 O1   SI1 #1     C4 #9      H14       6  19   1   5     0     179.457     0.000   0.000   0.000   0.176
 O1   SI1 #1     C4 #9      H15       6  19   1   5     0      59.407     0.000   0.000   0.000   0.176
 O1   SI2 #2     O3 #5      H2        6  19   6  21     0      50.751     0.009   0.000   0.000   0.150
 O1   SI2 #2     C3 #8      C2        6  19   1   1     0      36.852     0.049   0.000   0.000   0.150
 O1   SI2 #2     C3 #8      H11       6  19   1   5     0     -85.214     0.066   0.000   0.000   0.176
 O1   SI2 #2     C3 #8      H12       6  19   1   5     0     159.071     0.048   0.000   0.000   0.176
 O1   SI2 #2     C5 #10     H16       6  19   1   5     0      59.441     0.000   0.000   0.000   0.176
 O1   SI2 #2     C5 #10     H17       6  19   1   5     0     -60.523     0.000   0.000   0.000   0.176
 O1   SI2 #2     C5 #10     H18       6  19   1   5     0     179.482     0.000   0.000   0.000   0.176
 O2   SI1 #1     C1 #6      C2        6  19   1   1     0    -154.434     0.058   0.000   0.000   0.150
 O2   SI1 #1     C1 #6      H3        6  19   1   5     0     -32.438     0.077   0.000   0.000   0.176
 O2   SI1 #1     C1 #6      H4        6  19   1   5     0      83.332     0.058   0.000   0.000   0.176
 O2   SI1 #1     C4 #9      H13       6  19   1   5     0      58.774     0.000   0.000   0.000   0.176
 O2   SI1 #1     C4 #9      H14       6  19   1   5     0     -61.194     0.000   0.000   0.000   0.176
 O2   SI1 #1     C4 #9      H15       6  19   1   5     0     178.756     0.000   0.000   0.000   0.176
 O3   SI2 #2     C3 #8      C2        6  19   1   1     0     -78.866     0.034   0.000   0.000   0.150
 O3   SI2 #2     C3 #8      H11       6  19   1   5     0     159.068     0.048   0.000   0.000   0.176
 O3   SI2 #2     C3 #8      H12       6  19   1   5     0      43.353     0.031   0.000   0.000   0.176
 O3   SI2 #2     C5 #10     H16       6  19   1   5     0     178.583     0.000   0.000   0.000   0.176
 O3   SI2 #2     C5 #10     H17       6  19   1   5     0      58.619     0.000   0.000   0.000   0.176
 O3   SI2 #2     C5 #10     H18       6  19   1   5     0     -61.375     0.000   0.000   0.000   0.176
 C1   SI1 #1     O2 #4      H1        1  19   6  21     0     157.823     0.021  -0.620  -0.329   0.303
 C1   SI1 #1     C4 #9      H13       1  19   1   5     0    -177.767     0.001   0.000   0.000   0.150
 C1   SI1 #1     C4 #9      H14       1  19   1   5     0      62.265     0.001   0.000   0.000   0.150
 C1   SI1 #1     C4 #9      H15       1  19   1   5     0     -57.785     0.001   0.000   0.000   0.150
 C1   C2 #7      C3 #8      H11       1   1   1   5     0      58.041     0.036   0.639  -0.630   0.264
 C1   C2 #7      C3 #8      H12       1   1   1   5     0     175.384     0.001   0.639  -0.630   0.264
 C2   C1 #6      SI1 #1     C4        1   1  19   1     0      81.983     0.044   0.000   0.000   0.150
 C2   C3 #8      SI2 #2     C5        1   1  19   1     0     157.826     0.045   0.000   0.000   0.150
 C3   SI2 #2     O3 #5      H2        1  19   6  21     0     166.496     0.010  -0.620  -0.329   0.303
 C3   SI2 #2     C5 #10     H16       1  19   1   5     0     -58.522     0.000   0.000   0.000   0.150
 C3   SI2 #2     C5 #10     H17       1  19   1   5     0    -178.486     0.000   0.000   0.000   0.150
 C3   SI2 #2     C5 #10     H18       1  19   1   5     0      61.519     0.000   0.000   0.000   0.150
 C3   C2 #7      C1 #6      H3        1   1   1   5     0     -57.390     0.046   0.639  -0.630   0.264
 C3   C2 #7      C1 #6      H4        1   1   1   5     0    -174.776     0.001   0.639  -0.630   0.264
 C4   SI1 #1     O2 #4      H1        1  19   6  21     0     -79.937    -0.608  -0.620  -0.329   0.303
 C4   SI1 #1     C1 #6      H3        1  19   1   5     0    -156.022     0.052   0.000   0.000   0.150
 C4   SI1 #1     C1 #6      H4        1  19   1   5     0     -40.251     0.037   0.000   0.000   0.150
 C5   SI2 #2     O3 #5      H2        1  19   6  21     0     -71.289    -0.679  -0.620  -0.329   0.303
 C5   SI2 #2     C3 #8      H11       1  19   1   5     0      35.760     0.053   0.000   0.000   0.150
 C5   SI2 #2     C3 #8      H12       1  19   1   5     0     -79.955     0.037   0.000   0.000   0.150
 H3   C1 #6      C2 #7      H9        5   1   1   5     0     178.809     0.000   0.284  -1.386   0.314
 H3   C1 #6      C2 #7      H10       5   1   1   5     0      62.708    -0.886   0.284  -1.386   0.314
 H4   C1 #6      C2 #7      H9        5   1   1   5     0      61.423    -0.859   0.284  -1.386   0.314
 H4   C1 #6      C2 #7      H10       5   1   1   5     0     -54.678    -0.693   0.284  -1.386   0.314
 H9   C2 #7      C3 #8      H11       5   1   1   5     0    -178.136    -0.001   0.284  -1.386   0.314
 H9   C2 #7      C3 #8      H12       5   1   1   5     0     -60.793    -0.845   0.284  -1.386   0.314
 H10  C2 #7      C3 #8      H11       5   1   1   5     0     -62.066    -0.872   0.284  -1.386   0.314
 H10  C2 #7      C3 #8      H12       5   1   1   5     0      55.277    -0.709   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.3961


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -66.828     3.055    15.243   -12.188   -68.672    -1.211

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      SI2 #2      4.223   -0.084    0.152   -0.235  -30.723  4.400  0.090 
 O3 #5      SI1 #1      3.930   -0.008    0.368   -0.376  -32.987  4.400  0.090 
 C1 #6      SI2 #2      3.397    1.481    2.783   -1.302   -4.395  4.490  0.107 
 C2 #7      O1 #3       3.192    0.120    0.522   -0.402    0.000  3.771  0.068 
 C2 #7      O2 #4       4.273   -0.046    0.013   -0.060    0.000  3.771  0.068 
 C2 #7      O3 #5       3.666   -0.066    0.097   -0.163    0.000  3.771  0.068 
 C3 #8      SI1 #1      3.398    1.475    2.775   -1.299   -4.394  4.490  0.107 
 C4 #9      SI2 #2      4.153   -0.071    0.285   -0.356   -3.606  4.490  0.107 
 C4 #9      O3 #5       4.335   -0.043    0.011   -0.054    4.251  3.771  0.068 
 C4 #9      C2 #7       3.794   -0.064    0.109   -0.173    0.000  3.938  0.068 
 C5 #10     SI1 #1      4.459   -0.107    0.117   -0.224   -3.361  4.490  0.107 
 C5 #10     C2 #7       4.440   -0.047    0.014   -0.062    0.000  3.938  0.068 
 H1 #11     C4 #9       3.297   -0.033    0.030   -0.063   -2.396  3.276  0.033 
 H2 #12     SI1 #1      4.178   -0.036    0.011   -0.048   23.745  3.725  0.051 
 H2 #12     C5 #10      3.228   -0.033    0.040   -0.073   -2.447  3.276  0.033 
 H3 #13     SI2 #2      3.743    0.018    0.180   -0.162    0.000  4.290  0.033 
 H3 #13     O1 #3       3.292   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H3 #13     O2 #4       2.991   -0.009    0.132   -0.141    0.000  3.325  0.035 
 H3 #13     C3 #8       2.803    0.258    0.542   -0.284    0.000  3.599  0.028 
 H4 #14     SI2 #2      4.401   -0.032    0.024   -0.056    0.000  4.290  0.033 
 H4 #14     O2 #4       3.362   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H4 #14     C3 #8       3.513   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H4 #14     C4 #9       3.103    0.027    0.174   -0.147    0.000  3.599  0.028 
 H9 #15     SI1 #1      3.103    0.815    1.357   -0.542    0.000  4.290  0.033 
 H9 #15     SI2 #2      3.112    0.787    1.319   -0.532    0.000  4.290  0.033 
 H9 #15     O1 #3       3.375   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H9 #15     O3 #5       3.345   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H9 #15     C4 #9       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H9 #15     H3 #13      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #15     H4 #14      2.515    0.037    0.164   -0.127    0.000  2.970  0.022 
 H10 #16    SI1 #1      3.861   -0.009    0.124   -0.132    0.000  4.290  0.033 
 H10 #16    SI2 #2      3.864   -0.009    0.123   -0.132    0.000  4.290  0.033 
 H10 #16    H3 #13      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H10 #16    H4 #14      2.444    0.075    0.229   -0.153    0.000  2.970  0.022 
 H11 #17    SI1 #1      3.757    0.014    0.172   -0.158    0.000  4.290  0.033 
 H11 #17    O1 #3       3.304   -0.035    0.038   -0.074    0.000  3.325  0.035 
 H11 #17    C1 #6       2.807    0.252    0.533   -0.281    0.000  3.599  0.028 
 H11 #17    C5 #10      3.081    0.035    0.189   -0.154    0.000  3.599  0.028 
 H11 #17    H3 #13      2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 H11 #17    H9 #15      3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H11 #17    H10 #16     2.488    0.050    0.186   -0.136    0.000  2.970  0.022 
 H12 #18    SI1 #1      4.397   -0.032    0.024   -0.057    0.000  4.290  0.033 
 H12 #18    O3 #5       3.040   -0.018    0.108   -0.127    0.000  3.325  0.035 
 H12 #18    C1 #6       3.513   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H12 #18    C5 #10      3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H12 #18    H9 #15      2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H12 #18    H10 #16     2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H13 #19    SI2 #2      4.534   -0.030    0.016   -0.046    0.000  4.290  0.033 
 H13 #19    O1 #3       3.175   -0.032    0.063   -0.095    0.000  3.325  0.035 
 H13 #19    O2 #4       3.163   -0.031    0.066   -0.098    0.000  3.325  0.035 
 H14 #20    O2 #4       3.182   -0.033    0.062   -0.094    0.000  3.325  0.035 
 H14 #20    C1 #6       3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H14 #20    H4 #14      2.962   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H15 #21    SI2 #2      3.999   -0.025    0.081   -0.105    0.000  4.290  0.033 
 H15 #21    O1 #3       3.168   -0.032    0.065   -0.097    0.000  3.325  0.035 
 H15 #21    C1 #6       3.268   -0.012    0.094   -0.105    0.000  3.599  0.028 
 H15 #21    C2 #7       3.530   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H15 #21    H9 #15      2.879   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H16 #22    SI1 #1      4.494   -0.031    0.018   -0.049    0.000  4.290  0.033 
 H16 #22    O1 #3       3.180   -0.032    0.062   -0.094    0.000  3.325  0.035 
 H16 #22    C3 #8       3.281   -0.013    0.089   -0.103    0.000  3.599  0.028 
 H16 #22    H11 #17     2.912   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H17 #23    O1 #3       3.188   -0.033    0.060   -0.093    0.000  3.325  0.035 
 H17 #23    O3 #5       3.159   -0.031    0.067   -0.099    0.000  3.325  0.035 
 H18 #24    O3 #5       3.180   -0.032    0.062   -0.094    0.000  3.325  0.035 
 H18 #24    C3 #8       3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEYWAX
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O1 #2         6    O2 #3         6    N1 #4         9
 N2 #5         9    C1 #6         3    C2 #7         3    H1 #8        21
 H2 #9        21    H3 #10        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O1 #2       -O-    O2 #3       -O-    N1 #4       N=C 
 N2 #5       N=C    C1 #6       C=N    C2 #7       C=N    H1 #8       HO  
 H2 #9       HO     H3 #10      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.209    O1 #2     -0.337    O2 #3     -0.337    N1 #4     -0.513
 N2 #5     -0.513    C1 #6      0.659    C2 #7      0.390    H1 #8      0.400
 H2 #9      0.400    H3 #10     0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     73.03787
 
 Bond Stretching          0.13196
 Angle Bending            4.04599
 Out-of-Plane Bending     0.02132
 Stretch-Bend             0.22617
 Bond Torsion
     Rotatable Bonds      1.35752
     Ring Bonds           0.00000
     Total Torsion        1.35752
 Nonbonded
     vdW Repulsion        9.23409
     vdW Attraction      -5.19082
     Net vdW              4.04327
 Electrostatic           63.21164
 
     RMS gradient =  2.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #6         12    3     0      1.709    1.715   -0.006     0.008     3.449
 O1 #2      N1 #4          6    9     0      1.402    1.395    0.007     0.016     4.491
 O1 #2      H1 #8          6   21     0      0.978    0.972    0.006     0.017     7.794
 O2 #3      N2 #5          6    9     0      1.400    1.395    0.005     0.009     4.491
 O2 #3      H2 #9          6   21     0      0.977    0.972    0.005     0.012     7.794
 N1 #4      C1 #6          9    3     0      1.298    1.290    0.008     0.048    10.077
 N2 #5      C2 #7          9    3     0      1.294    1.290    0.004     0.012    10.077
 C1 #6      C2 #7          3    3     1      1.494    1.489    0.005     0.009     4.418
 C2 #7      H3 #10         3    5     0      1.102    1.101    0.001     0.001     4.650

      TOTAL BOND STRAIN ENERGY =     0.1320


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   O1 #2      H1     9    6   21    0     102.502    101.592      0.910      0.020      1.115
 N2   O2 #3      H2     9    6   21    0     102.552    101.592      0.960      0.022      1.115
 O1   N1 #4      C1     6    9    3    0     111.684    106.872      4.812      0.775      1.579
 O2   N2 #5      C2     6    9    3    0     108.774    106.872      1.902      0.124      1.579
 CL1  C1 #6      N1    12    3    9    0     119.127    118.046      1.081      0.027      1.056
 CL1  C1 #6      C2    12    3    3    1     116.383    111.492      4.891      0.533      1.053
 N1   C1 #6      C2     9    3    3    1     124.465    115.704      8.761      1.659      1.050
 N2   C2 #7      C1     9    3    3    1     120.852    115.704      5.148      0.588      1.050
 N2   C2 #7      H3     9    3    5    0     123.822    119.491      4.331      0.248      0.623
 C1   C2 #7      H3     3    3    5    1     115.326    113.762      1.564      0.050      0.943

     TOTAL ANGLE STRAIN ENERGY =     4.0460


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   O1 #2      H1     9    6   21    0     102.502      0.910      0.007      0.005      0.300
 H1   O1 #2      N1    21    6    9    0     102.502      0.910      0.006      0.001      0.100
 N2   O2 #3      H2     9    6   21    0     102.552      0.960      0.005      0.004      0.300
 H2   O2 #3      N2    21    6    9    0     102.552      0.960      0.005      0.001      0.100
 O1   N1 #4      C1     6    9    3    0     111.684      4.812      0.007      0.026      0.300
 C1   N1 #4      O1     3    9    6    0     111.684      4.812      0.008      0.030      0.300
 O2   N2 #5      C2     6    9    3    0     108.774      1.902      0.005      0.008      0.300
 C2   N2 #5      O2     3    9    6    0     108.774      1.902      0.004      0.006      0.300
 CL1  C1 #6      N1    12    3    9    0     119.127      1.081     -0.006     -0.008      0.500
 N1   C1 #6      CL1    9    3   12    0     119.127      1.081      0.008      0.007      0.300
 CL1  C1 #6      C2    12    3    3    1     116.383      4.891     -0.006     -0.035      0.500
 C2   C1 #6      CL1    3    3   12    1     116.383      4.891      0.005      0.020      0.300
 N1   C1 #6      C2     9    3    3    1     124.465      8.761      0.008      0.054      0.300
 C2   C1 #6      N1     3    3    9    1     124.465      8.761      0.005      0.036      0.300
 N2   C2 #7      C1     9    3    3    1     120.852      5.148      0.004      0.016      0.300
 C1   C2 #7      N2     3    3    9    1     120.852      5.148      0.005      0.021      0.300
 N2   C2 #7      H3     9    3    5    0     123.822      4.331      0.004      0.030      0.669
 H3   C2 #7      N2     5    3    9    0     123.822      4.331      0.001      0.001      0.037
 C1   C2 #7      H3     3    3    5    1     115.326      1.564      0.005      0.005      0.251
 H3   C2 #7      C1     5    3    3    1     115.326      1.564      0.001      0.001      0.133

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2262


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   N1   C2 #7         12  3  9  3        -1.560       0.007      0.130
 CL1  C1   C2   N1 #4         12  3  3  9         1.521       0.007      0.130
 N1   C1   C2   CL1 #1         9  3  3 12        -1.653       0.008      0.130
 N2   C2   C1   H3 #10         9  3  3  5         0.000       0.000      0.130
 N2   C2   H3   C1 #6          9  3  5  3         0.000       0.000      0.130
 C1   C2   H3   N2 #5          3  3  5  9         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0213


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #6      N1 #4      O1       12   3   9   6     0     179.244     0.003   0.000  16.000   0.000
 CL1  C1 #6      C2 #7      N2       12   3   3   9     1      49.245     0.344   0.000   0.600   0.000
 CL1  C1 #6      C2 #7      H3       12   3   3   5     1    -130.788     0.344   0.000   0.600   0.000
 O1   N1 #4      C1 #6      C2        6   9   3   3     0       1.136     0.006   0.000  16.000   0.000
 O2   N2 #5      C2 #7      C1        6   9   3   3     0    -179.841     0.000   0.000  16.000   0.000
 O2   N2 #5      C2 #7      H3        6   9   3   5     0       0.195     0.000   0.000  16.000   0.000
 N1   C1 #6      C2 #7      N2        9   3   3   9     1    -132.599     0.325   0.000   0.600   0.000
 N1   C1 #6      C2 #7      H3        9   3   3   5     1      47.367     0.325   0.000   0.600   0.000
 C1   N1 #4      O1 #2      H1        3   9   6  21     0     177.022     0.010   0.000   3.600   0.000
 C2   N2 #5      O2 #3      H2        3   9   6  21     0    -179.471     0.000   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =     1.3575


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    68.612     4.043     9.234    -5.191    63.212     1.358

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      CL1 #1      3.851   -0.132    0.139   -0.270    4.497  3.866  0.132 
 O2 #3      CL1 #1      4.444   -0.084    0.021   -0.106    5.205  3.866  0.132 
 N2 #5      CL1 #1      3.142    0.909    2.126   -1.217    8.366  3.952  0.137 
 N2 #5      O1 #2       3.743   -0.072    0.059   -0.131   15.137  3.682  0.073 
 N2 #5      N1 #4       3.515   -0.050    0.185   -0.235   18.384  3.789  0.072 
 C1 #6      O2 #3       3.621   -0.060    0.123   -0.184  -15.067  3.799  0.067 
 C2 #7      O1 #2       2.663    2.340    3.672   -1.332  -12.065  3.799  0.067 
 H1 #8      C1 #6       3.008   -0.016    0.104   -0.120   21.469  3.299  0.033 
 H2 #9      C2 #7       2.977   -0.010    0.118   -0.128   12.835  3.299  0.033 
 H3 #10     CL1 #1      3.572   -0.049    0.086   -0.135   -0.862  3.713  0.053 
 H3 #10     O1 #2       2.587    0.327    0.686   -0.359   -2.546  3.325  0.035 
 H3 #10     O2 #3       2.394    0.910    1.501   -0.591   -2.061  3.325  0.035 
 H3 #10     N1 #4       2.826    0.148    0.393   -0.245   -2.665  3.489  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VEZBUX

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           3
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    P1 #2        25    O1 #3         6    O2 #4        32
 C1 #5         1    C2 #6         1    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     P1 #2       PO     O1 #3       OC=C   O2 #4       OP  
 C1 #5       CR     C2 #6       CR     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    P1 #2      0.839    O1 #3     -0.363    O2 #4     -0.700
 C1 #5      0.280    C2 #6      0.290    C3 #7     -0.139    C4 #8      0.083
 C5 #9     -0.150    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.150    H8 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    P1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     62.20201
 
 Bond Stretching          1.85507
 Angle Bending           14.50762
 Out-of-Plane Bending     0.00372
 Stretch-Bend            -0.67596
 Bond Torsion
     Rotatable Bonds      0.05780
     Ring Bonds           2.68387
     Total Torsion        2.74167
 Nonbonded
     vdW Repulsion       29.20947
     vdW Attraction     -17.15545
     Net vdW             12.05403
 Electrostatic           31.71586
 
     RMS gradient =  1.11E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C2 #6         12    1     0      1.769    1.773   -0.004     0.004     2.974
 P1 #2      O2 #4         25   32     0      1.508    1.510   -0.002     0.002     8.296
 P1 #2      C1 #5         25    1     0      1.797    1.810   -0.013     0.040     2.980
 P1 #2      C2 #6         25    1     0      1.781    1.810   -0.029     0.187     2.980
 P1 #2      C3 #7         25   37     0      1.724    1.755   -0.031     0.258     3.586
 O1 #3      C1 #5          6    1     0      1.454    1.418    0.036     0.440     5.047
 O1 #3      C4 #8          6   37     0      1.376    1.376    0.000     0.000     5.614
 C1 #5      H1 #13         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #5      H2 #14         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #6      H3 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H4 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #7      C4 #8         37   37     0      1.393    1.374    0.019     0.138     5.573
 C3 #7      C8 #12        37   37     0      1.385    1.374    0.011     0.044     5.573
 C4 #8      C5 #9         37   37     0      1.384    1.374    0.010     0.038     5.573
 C5 #9      C6 #10        37   37     0      1.397    1.374    0.023     0.204     5.573
 C5 #9      H5 #17        37    5     0      1.085    1.084    0.001     0.001     5.306
 C6 #10     C7 #11        37   37     0      1.403    1.374    0.029     0.308     5.573
 C6 #10     H6 #18        37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #11     C8 #12        37   37     0      1.396    1.374    0.022     0.178     5.573
 C7 #11     H7 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C8 #12     H8 #20        37    5     0      1.086    1.084    0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     1.8551


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   P1 #2      C1    32   25    1    0     112.202    107.891      4.311      0.469      1.186
 O2   P1 #2      C2    32   25    1    0     111.767    107.891      3.876      0.380      1.186
 O2   P1 #2      C3    32   25   37    0     117.794    113.430      4.364      0.444      1.097
 C1   P1 #2      C2     1   25    1    0     106.158     99.158      7.000      1.095      1.072
 C1   P1 #2      C3     1   25   37    0      94.087    104.924    -10.837      2.692      0.972
 C2   P1 #2      C3     1   25   37    0     112.984    104.924      8.060      1.306      0.972
 C1   O1 #3      C4     1    6   37    0     111.124    102.846      8.278      1.522      1.075
 P1   C1 #5      O1    25    1    6    0     106.737    103.598      3.139      0.247      1.171
 P1   C1 #5      H1    25    1    5    0     113.367    109.486      3.881      0.156      0.487
 P1   C1 #5      H2    25    1    5    0     111.107    109.486      1.621      0.028      0.487
 O1   C1 #5      H1     6    1    5    0     108.831    108.577      0.254      0.001      0.781
 O1   C1 #5      H2     6    1    5    0     107.493    108.577     -1.084      0.020      0.781
 H1   C1 #5      H2     5    1    5    0     109.097    108.836      0.261      0.001      0.516
 CL1  C2 #6      P1    12    1   25    0     113.230    106.118      7.112      1.042      0.989
 CL1  C2 #6      H3    12    1    5    0     107.490    108.162     -0.672      0.007      0.698
 CL1  C2 #6      H4    12    1    5    0     107.708    108.162     -0.454      0.003      0.698
 P1   C2 #6      H3    25    1    5    0     109.943    109.486      0.457      0.002      0.487
 P1   C2 #6      H4    25    1    5    0     110.243    109.486      0.757      0.006      0.487
 H3   C2 #6      H4     5    1    5    0     108.050    108.836     -0.786      0.007      0.516
 P1   C3 #7      C4    25   37   37    0     107.898    121.600    -13.702      3.238      0.718
 P1   C3 #7      C8    25   37   37    0     130.749    121.600      9.149      1.233      0.718
 C4   C3 #7      C8    37   37   37    0     121.353    119.977      1.376      0.028      0.669
 O1   C4 #8      C3     6   37   37    0     118.557    116.495      2.062      0.089      0.968
 O1   C4 #8      C5     6   37   37    0     120.784    116.495      4.289      0.379      0.968
 C3   C4 #8      C5    37   37   37    0     120.647    119.977      0.670      0.007      0.669
 C4   C5 #9      C6    37   37   37    0     118.666    119.977     -1.311      0.025      0.669
 C4   C5 #9      H5    37   37    5    0     120.619    120.571      0.048      0.000      0.563
 C6   C5 #9      H5    37   37    5    0     120.715    120.571      0.144      0.000      0.563
 C5   C6 #10     C7    37   37   37    0     120.501    119.977      0.524      0.004      0.669
 C5   C6 #10     H6    37   37    5    0     119.746    120.571     -0.825      0.008      0.563
 C7   C6 #10     H6    37   37    5    0     119.752    120.571     -0.819      0.008      0.563
 C6   C7 #11     C8    37   37   37    0     120.452    119.977      0.475      0.003      0.669
 C6   C7 #11     H7    37   37    5    0     119.653    120.571     -0.918      0.010      0.563
 C8   C7 #11     H7    37   37    5    0     119.895    120.571     -0.676      0.006      0.563
 C3   C8 #12     C7    37   37   37    0     118.370    119.977     -1.607      0.038      0.669
 C3   C8 #12     H8    37   37    5    0     120.891    120.571      0.320      0.001      0.563
 C7   C8 #12     H8    37   37    5    0     120.738    120.571      0.167      0.000      0.563

     TOTAL ANGLE STRAIN ENERGY =    14.5076


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   P1 #2      C1    32   25    1    0     112.202      4.311     -0.002     -0.006      0.300
 C1   P1 #2      O2     1   25   32    0     112.202      4.311     -0.013     -0.044      0.300
 O2   P1 #2      C2    32   25    1    0     111.767      3.876     -0.002     -0.006      0.300
 C2   P1 #2      O2     1   25   32    0     111.767      3.876     -0.029     -0.084      0.300
 O2   P1 #2      C3    32   25   37    0     117.794      4.364     -0.002     -0.006      0.300
 C3   P1 #2      O2    37   25   32    0     117.794      4.364     -0.031     -0.101      0.300
 C1   P1 #2      C2     1   25    1    0     106.158      7.000     -0.013     -0.071      0.300
 C2   P1 #2      C1     1   25    1    0     106.158      7.000     -0.029     -0.151      0.300
 C1   P1 #2      C3     1   25   37    0      94.087    -10.837     -0.013      0.110      0.300
 C3   P1 #2      C1    37   25    1    0      94.087    -10.837     -0.031      0.251      0.300
 C2   P1 #2      C3     1   25   37    0     112.984      8.060     -0.029     -0.174      0.300
 C3   P1 #2      C2    37   25    1    0     112.984      8.060     -0.031     -0.186      0.300
 C1   O1 #3      C4     1    6   37    0     111.124      8.278      0.036      0.122      0.163
 C4   O1 #3      C1    37    6    1    0     111.124      8.278      0.000      0.001      0.375
 P1   C1 #5      O1    25    1    6    0     106.737      3.139     -0.013     -0.053      0.500
 O1   C1 #5      P1     6    1   25    0     106.737      3.139      0.036      0.085      0.300
 P1   C1 #5      H1    25    1    5    0     113.367      3.881     -0.013     -0.046      0.350
 H1   C1 #5      P1     5    1   25    0     113.367      3.881      0.000      0.000      0.050
 P1   C1 #5      H2    25    1    5    0     111.107      1.621     -0.013     -0.019      0.350
 H2   C1 #5      P1     5    1   25    0     111.107      1.621      0.001      0.000      0.050
 O1   C1 #5      H1     6    1    5    0     108.831      0.254      0.036      0.010      0.436
 H1   C1 #5      O1     5    1    6    0     108.831      0.254      0.000      0.000      0.013
 O1   C1 #5      H2     6    1    5    0     107.493     -1.084      0.036     -0.043      0.436
 H2   C1 #5      O1     5    1    6    0     107.493     -1.084      0.001      0.000      0.013
 H1   C1 #5      H2     5    1    5    0     109.097      0.261      0.000      0.000      0.115
 H2   C1 #5      H1     5    1    5    0     109.097      0.261      0.001      0.000      0.115
 CL1  C2 #6      P1    12    1   25    0     113.230      7.112     -0.004     -0.040      0.500
 P1   C2 #6      CL1   25    1   12    0     113.230      7.112     -0.029     -0.256      0.500
 CL1  C2 #6      H3    12    1    5    0     107.490     -0.672     -0.004      0.003      0.380
 H3   C2 #6      CL1    5    1   12    0     107.490     -0.672      0.000      0.000     -0.018
 CL1  C2 #6      H4    12    1    5    0     107.708     -0.454     -0.004      0.002      0.380
 H4   C2 #6      CL1    5    1   12    0     107.708     -0.454      0.000      0.000     -0.018
 P1   C2 #6      H3    25    1    5    0     109.943      0.457     -0.029     -0.012      0.350
 H3   C2 #6      P1     5    1   25    0     109.943      0.457      0.000      0.000      0.050
 P1   C2 #6      H4    25    1    5    0     110.243      0.757     -0.029     -0.019      0.350
 H4   C2 #6      P1     5    1   25    0     110.243      0.757      0.000      0.000      0.050
 H3   C2 #6      H4     5    1    5    0     108.050     -0.786      0.000      0.000      0.115
 H4   C2 #6      H3     5    1    5    0     108.050     -0.786      0.000      0.000      0.115
 P1   C3 #7      C4    25   37   37    0     107.898    -13.702     -0.031      0.528      0.500
 C4   C3 #7      P1    37   37   25    0     107.898    -13.702      0.019     -0.195      0.300
 P1   C3 #7      C8    25   37   37    0     130.749      9.149     -0.031     -0.353      0.500
 C8   C3 #7      P1    37   37   25    0     130.749      9.149      0.011      0.073      0.300
 C4   C3 #7      C8    37   37   37    0     121.353      1.376      0.019     -0.027     -0.411
 C8   C3 #7      C4    37   37   37    0     121.353      1.376      0.011     -0.015     -0.411
 O1   C4 #8      C3     6   37   37    0     118.557      2.062      0.000      0.001      0.830
 C3   C4 #8      O1    37   37    6    0     118.557      2.062      0.019      0.033      0.339
 O1   C4 #8      C5     6   37   37    0     120.784      4.289      0.000      0.002      0.830
 C5   C4 #8      O1    37   37    6    0     120.784      4.289      0.010      0.036      0.339
 C3   C4 #8      C5    37   37   37    0     120.647      0.670      0.019     -0.013     -0.411
 C5   C4 #8      C3    37   37   37    0     120.647      0.670      0.010     -0.007     -0.411
 C4   C5 #9      C6    37   37   37    0     118.666     -1.311      0.010      0.013     -0.411
 C6   C5 #9      C4    37   37   37    0     118.666     -1.311      0.023      0.031     -0.411
 C4   C5 #9      H5    37   37    5    0     120.619      0.048      0.010      0.000      0.250
 H5   C5 #9      C4     5   37   37    0     120.619      0.048      0.001      0.000      0.279
 C6   C5 #9      H5    37   37    5    0     120.715      0.144      0.023      0.002      0.250
 H5   C5 #9      C6     5   37   37    0     120.715      0.144      0.001      0.000      0.279
 C5   C6 #10     C7    37   37   37    0     120.501      0.524      0.023     -0.013     -0.411
 C7   C6 #10     C5    37   37   37    0     120.501      0.524      0.029     -0.015     -0.411
 C5   C6 #10     H6    37   37    5    0     119.746     -0.825      0.023     -0.012      0.250
 H6   C6 #10     C5     5   37   37    0     119.746     -0.825      0.003     -0.002      0.279
 C7   C6 #10     H6    37   37    5    0     119.752     -0.819      0.029     -0.015      0.250
 H6   C6 #10     C7     5   37   37    0     119.752     -0.819      0.003     -0.002      0.279
 C6   C7 #11     C8    37   37   37    0     120.452      0.475      0.029     -0.014     -0.411
 C8   C7 #11     C6    37   37   37    0     120.452      0.475      0.022     -0.011     -0.411
 C6   C7 #11     H7    37   37    5    0     119.653     -0.918      0.029     -0.016      0.250
 H7   C7 #11     C6     5   37   37    0     119.653     -0.918      0.004     -0.002      0.279
 C8   C7 #11     H7    37   37    5    0     119.895     -0.676      0.022     -0.009      0.250
 H7   C7 #11     C8     5   37   37    0     119.895     -0.676      0.004     -0.002      0.279
 C3   C8 #12     C7    37   37   37    0     118.370     -1.607      0.011      0.018     -0.411
 C7   C8 #12     C3    37   37   37    0     118.370     -1.607      0.022      0.036     -0.411
 C3   C8 #12     H8    37   37    5    0     120.891      0.320      0.011      0.002      0.250
 H8   C8 #12     C3     5   37   37    0     120.891      0.320      0.002      0.000      0.279
 C7   C8 #12     H8    37   37    5    0     120.738      0.167      0.022      0.002      0.250
 H8   C8 #12     C7     5   37   37    0     120.738      0.167      0.002      0.000      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6760


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P1   C3   C4   C8 #12        25 37 37 37        -0.060       0.000      0.035
 P1   C3   C8   C4 #8         25 37 37 37         0.075       0.000      0.035
 C4   C3   C8   P1 #2         37 37 37 25        -0.067       0.000      0.035
 O1   C4   C3   C5 #9          6 37 37 37        -1.045       0.001      0.048
 O1   C4   C5   C3 #7          6 37 37 37         1.069       0.001      0.048
 C3   C4   C5   O1 #3         37 37 37  6        -1.067       0.001      0.048
 C4   C5   C6   H5 #17        37 37 37  5         0.165       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37        -0.168       0.000      0.015
 C6   C5   H5   C4 #8         37 37  5 37         0.168       0.000      0.015
 C5   C6   C7   H6 #18        37 37 37  5         0.164       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37        -0.163       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37         0.163       0.000      0.015
 C6   C7   C8   H7 #19        37 37 37  5         0.077       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37        -0.076       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37         0.076       0.000      0.015
 C3   C8   C7   H8 #20        37 37 37  5        -0.313       0.000      0.015
 C3   C8   H8   C7 #11        37 37  5 37         0.321       0.000      0.015
 C7   C8   H8   C3 #7         37 37  5 37        -0.320       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0037


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C2 #6      P1 #2      O2       12   1  25  32     0     178.396     0.001   0.000   0.000   0.300
 CL1  C2 #6      P1 #2      C1       12   1  25   1     0      55.760     0.004   0.000   0.000   0.300
 CL1  C2 #6      P1 #2      C3       12   1  25  37     0     -45.981     0.039   0.000   0.000   0.300
 P1   C1 #5      O1 #3      C4       25   1   6  37     5     -12.858     0.346   0.000  -0.200   0.400
 P1   C3 #7      C4 #8      O1       25  37  37   6     0      -0.020     0.000   0.000   7.000   0.000
 P1   C3 #7      C4 #8      C5       25  37  37  37     0    -178.805     0.003   0.000   7.000   0.000
 P1   C3 #7      C8 #12     C7       25  37  37  37     0     179.270     0.001   0.000   7.000   0.000
 P1   C3 #7      C8 #12     H8       25  37  37   5     0      -1.094     0.003   0.000   7.000   0.000
 O1   C1 #5      P1 #2      O2        6   1  25  32     0     133.543     0.264   0.000   0.000   0.300
 O1   C1 #5      P1 #2      C2        6   1  25   1     0    -104.096     0.251   0.000   0.000   0.300
 O1   C1 #5      P1 #2      C3        6   1  25  37     5      11.262     0.230   0.000   0.000   0.251
 O1   C4 #8      C3 #7      C8        6  37  37  37     0    -179.950     0.000   0.000   7.000   0.000
 O1   C4 #8      C5 #9      C6        6  37  37  37     0    -179.636     0.000   0.000   7.000   0.000
 O1   C4 #8      C5 #9      H5        6  37  37   5     0       0.556     0.001   0.000   7.000   0.000
 O2   P1 #2      C1 #5      H1       32  25   1   5     0    -106.648     0.070   0.000  -0.130   0.214
 O2   P1 #2      C1 #5      H2       32  25   1   5     0      16.637     0.165   0.000  -0.130   0.214
 O2   P1 #2      C2 #6      H3       32  25   1   5     0     -61.361    -0.100   0.000  -0.130   0.214
 O2   P1 #2      C2 #6      H4       32  25   1   5     0      57.660    -0.092   0.000  -0.130   0.214
 O2   P1 #2      C3 #7      C4       32  25  37  37     0    -124.481     0.000   0.000   0.000   0.000
 O2   P1 #2      C3 #7      C8       32  25  37  37     0      55.440     0.000   0.000   0.000   0.000
 C1   P1 #2      C2 #6      H3        1  25   1   5     0     176.003     0.003   0.000   0.152   0.235
 C1   P1 #2      C2 #6      H4        1  25   1   5     0     -64.976     0.129   0.000   0.152   0.235
 C1   P1 #2      C3 #7      C4        1  25  37  37     5      -6.712     0.000   0.000   0.000   0.000
 C1   P1 #2      C3 #7      C8        1  25  37  37     0     173.208     0.000   0.000   0.000   0.000
 C1   O1 #3      C4 #8      C3        1   6  37  37     5       8.919     0.087   0.000   3.600   0.000
 C1   O1 #3      C4 #8      C5        1   6  37  37     0    -172.298     0.079   0.000   4.382   0.000
 C2   P1 #2      C1 #5      H1        1  25   1   5     0      15.712     0.209   0.000   0.152   0.235
 C2   P1 #2      C1 #5      H2        1  25   1   5     0     138.998     0.247   0.000   0.152   0.235
 C2   P1 #2      C3 #7      C4        1  25  37  37     0     102.760     0.000   0.000   0.000   0.000
 C2   P1 #2      C3 #7      C8        1  25  37  37     0     -77.319     0.000   0.000   0.000   0.000
 C3   P1 #2      C1 #5      H1       37  25   1   5     0     131.071     0.275   0.000   0.000   0.300
 C3   P1 #2      C1 #5      H2       37  25   1   5     0    -105.644     0.260   0.000   0.000   0.300
 C3   P1 #2      C2 #6      H3       37  25   1   5     0      74.262     0.040   0.000   0.000   0.300
 C3   P1 #2      C2 #6      H4       37  25   1   5     0    -166.718     0.035   0.000   0.000   0.300
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.878     0.002   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H5       37  37  37   5     0     179.314     0.001   0.000   7.000   0.000
 C3   C8 #12     C7 #11     C6       37  37  37  37     0       0.030     0.000   0.000   7.000   0.000
 C3   C8 #12     C7 #11     H7       37  37  37   5     0     179.942     0.000   0.000   7.000   0.000
 C4   O1 #3      C1 #5      H1       37   6   1   5     0    -135.551     0.089   0.000   0.000   0.106
 C4   O1 #3      C1 #5      H2       37   6   1   5     0     106.420     0.093   0.000   0.000   0.106
 C4   C3 #7      C8 #12     C7       37  37  37  37     0      -0.818     0.001   0.000   7.000   0.000
 C4   C3 #7      C8 #12     H8       37  37  37   5     0     178.818     0.003   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.097     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H6       37  37  37   5     0    -179.714     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      C8       37  37  37  37     0       1.265     0.003   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.327     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H7       37  37  37   5     0    -179.585     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H8       37  37  37   5     0    -179.606     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      H5       37  37  37   5     0     179.905     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H6       37  37  37   5     0    -179.862     0.000   0.000   7.000   0.000
 H5   C5 #9      C6 #10     H6        5  37  37   5     0       0.095     0.000   0.000   7.000   0.000
 H6   C6 #10     C7 #11     H7        5  37  37   5     0       0.226     0.000   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0       0.305     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.7417


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.828    12.054    29.209   -17.155    31.716     0.058

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      CL1 #1      3.599   -0.096    0.324   -0.420    9.565  3.866  0.132 
 O2 #4      CL1 #1      4.288   -0.104    0.038   -0.142   11.656  3.888  0.135 
 O2 #4      O1 #3       3.785   -0.069    0.038   -0.108   16.480  3.590  0.076 
 C1 #5      CL1 #1      3.367    0.311    1.167   -0.857   -5.918  4.017  0.136 
 C2 #6      O1 #3       3.657   -0.066    0.100   -0.166   -7.062  3.771  0.068 
 C3 #7      CL1 #1      3.393    0.523    1.520   -0.997    2.916  4.142  0.136 
 C4 #8      CL1 #1      3.666    0.016    0.621   -0.604   -2.138  4.142  0.136 
 C4 #8      O2 #4       3.700   -0.050    0.149   -0.199   -3.835  3.955  0.064 
 C4 #8      C2 #6       3.677   -0.020    0.240   -0.260    1.599  4.075  0.067 
 C5 #9      CL1 #1      4.616   -0.101    0.033   -0.134    3.096  4.142  0.136 
 C5 #9      P1 #2       3.863   -0.119    0.191   -0.310   -8.010  3.995  0.125 
 C5 #9      C1 #5       3.641   -0.007    0.270   -0.277   -2.834  4.075  0.067 
 C6 #10     P1 #2       4.465   -0.091    0.029   -0.120   -9.257  3.995  0.125 
 C6 #10     O1 #3       3.662   -0.045    0.155   -0.201    3.649  3.936  0.063 
 C6 #10     C3 #7       2.764    4.400    6.385   -1.985    1.845  4.193  0.068 
 C7 #11     CL1 #1      5.043   -0.064    0.010   -0.075    2.836  4.142  0.136 
 C7 #11     P1 #2       4.061   -0.123    0.101   -0.224   -7.624  3.995  0.125 
 C7 #11     O1 #3       4.148   -0.057    0.032   -0.089    4.301  3.936  0.063 
 C7 #11     C4 #8       2.773    4.273    6.220   -1.947   -1.092  4.193  0.068 
 C8 #12     CL1 #1      4.190   -0.135    0.118   -0.253    3.407  4.142  0.136 
 C8 #12     O1 #3       3.660   -0.045    0.156   -0.201    3.650  3.936  0.063 
 C8 #12     O2 #4       3.520   -0.001    0.274   -0.275    7.325  3.955  0.064 
 C8 #12     C1 #5       3.955   -0.064    0.097   -0.162   -2.612  4.075  0.067 
 C8 #12     C2 #6       3.753   -0.041    0.187   -0.228   -2.849  4.075  0.067 
 C8 #12     C5 #9       2.819    3.641    5.394   -1.754    1.953  4.193  0.068 
 H1 #13     CL1 #1      3.093    0.140    0.485   -0.345    0.000  3.713  0.053 
 H1 #13     O2 #4       3.406   -0.034    0.030   -0.064    0.000  3.368  0.034 
 H1 #13     C2 #6       2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H1 #13     C3 #7       3.431   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H1 #13     C4 #8       3.149    0.071    0.235   -0.165    0.000  3.793  0.025 
 H2 #14     O2 #4       2.807    0.090    0.315   -0.225    0.000  3.368  0.034 
 H2 #14     C2 #6       3.718   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H2 #14     C3 #7       3.209    0.044    0.189   -0.146    0.000  3.793  0.025 
 H2 #14     C4 #8       2.948    0.233    0.485   -0.252    0.000  3.793  0.025 
 H3 #15     O2 #4       3.000   -0.001    0.145   -0.146    0.000  3.368  0.034 
 H3 #15     C1 #5       3.823   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H3 #15     C3 #7       3.269    0.024    0.153   -0.129    0.000  3.793  0.025 
 H3 #15     C8 #12      3.713   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H4 #16     O2 #4       2.978    0.005    0.158   -0.154    0.000  3.368  0.034 
 H4 #16     C1 #5       3.099    0.028    0.176   -0.148    0.000  3.599  0.028 
 H4 #16     C3 #7       3.843   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H4 #16     H1 #13      2.788   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H5 #17     O1 #3       2.653    0.220    0.526   -0.306   -5.011  3.325  0.035 
 H5 #17     C3 #7       3.399   -0.004    0.096   -0.100   -1.506  3.793  0.025 
 H5 #17     C7 #11      3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H5 #17     C8 #12      3.904   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H6 #18     C3 #7       3.852   -0.024    0.020   -0.044   -1.775  3.793  0.025 
 H6 #18     C4 #8       3.380   -0.001    0.103   -0.104    0.899  3.793  0.025 
 H6 #18     C8 #12      3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H6 #18     H5 #17      2.491    0.049    0.184   -0.135    2.205  2.970  0.022 
 H7 #19     C3 #7       3.378   -0.001    0.104   -0.105   -1.515  3.793  0.025 
 H7 #19     C4 #8       3.860   -0.024    0.020   -0.044    1.051  3.793  0.025 
 H7 #19     C5 #9       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H7 #19     H6 #18      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H8 #20     P1 #2       3.090   -0.010    0.238   -0.248    9.981  3.449  0.061 
 H8 #20     O2 #4       3.443   -0.034    0.026   -0.060   -9.982  3.368  0.034 
 H8 #20     C2 #6       3.803   -0.025    0.014   -0.039    3.749  3.599  0.028 
 H8 #20     C4 #8       3.407   -0.005    0.093   -0.099    0.891  3.793  0.025 
 H8 #20     C5 #9       3.905   -0.024    0.017   -0.041   -1.889  3.793  0.025 
 H8 #20     C6 #10      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H8 #20     H7 #19      2.493    0.048    0.183   -0.135    2.204  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VICGAP

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N          17
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          24
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    C1 #2         3    C2 #3         3    O1 #4         7
 C3 #5         1    C4 #6         1    C5 #7         1    O2 #8         6
 O3 #9         6    H1 #10        5    H2 #11       28    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15       21    H7 #16       21
 N2 #17       10    N3 #18        9    C6 #19        1    N4 #20       40
 C7 #21        1    C8 #22        1    O4 #23        6    O5 #24        6
 H8 #25        5    H9 #26        5    H10 #27      28    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=N   C1 #2       CONN   C2 #3       CGD    O1 #4       O=CN
 C3 #5       CR     C4 #6       CR     C5 #7       CR     O2 #8       OR  
 O3 #9       OR     H1 #10      HC     H2 #11      HNCN   H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HOR    H7 #16      HOR 
 N2 #17      NC=O   N3 #18      N=C    C6 #19      CR     N4 #20      NC=N
 C7 #21      CR     C8 #22      CR     O4 #23      OR     O5 #24      OR  
 H8 #25      HC     H9 #26      HC     H10 #27     HNCN   H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.439    C1 #2      0.841    C2 #3      0.550    O1 #4     -0.570
 C3 #5      0.649    C4 #6      0.280    C5 #7      0.280    O2 #8     -0.680
 O3 #9     -0.680    H1 #10     0.000    H2 #11     0.400    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.400    H7 #16     0.400
 N2 #17    -0.340    N3 #18    -0.661    C6 #19     0.300    N4 #20    -0.850
 C7 #21     0.280    C8 #22     0.280    O4 #23    -0.680    O5 #24    -0.560
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.400    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    O2 #8      0.000
 O3 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 N2 #17     0.000    N3 #18     0.000    C6 #19     0.000    N4 #20     0.000
 C7 #21     0.000    C8 #22     0.000    O4 #23     0.000    O5 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      5.33694
 
 Bond Stretching          2.92236
 Angle Bending           16.95276
 Out-of-Plane Bending    -3.92970
 Stretch-Bend            -0.57167
 Bond Torsion
     Rotatable Bonds      6.15861
     Ring Bonds          19.29159
     Total Torsion       25.45019
 Nonbonded
     vdW Repulsion       45.45527
     vdW Attraction     -32.04594
     Net vdW             13.40933
 Electrostatic          -48.89633
 
     RMS gradient =  3.69E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #3         40    3     0      1.373    1.370    0.003     0.005     6.110
 N1 #1      C3 #5         40    1     0      1.473    1.446    0.027     0.247     4.922
 N1 #1      N2 #17        40   10     0      1.432    1.382    0.050     0.629     3.841
 C1 #2      O1 #4          3    7     0      1.223    1.222    0.001     0.000    12.950
 C1 #2      N2 #17         3   10     0      1.399    1.369    0.030     0.348     5.829
 C1 #2      N3 #18         3    9     1      1.380    1.364    0.016     0.107     6.273
 C2 #3      N3 #18         3    9     0      1.296    1.290    0.006     0.029    10.077
 C2 #3      N4 #20         3   40     0      1.354    1.370   -0.016     0.114     6.110
 C3 #5      H3 #12         1    5     0      1.098    1.093    0.005     0.007     4.766
 C3 #5      C7 #21         1    1     0      1.538    1.508    0.030     0.258     4.258
 C3 #5      O5 #24         1    6     0      1.439    1.418    0.021     0.154     5.047
 C4 #6      O2 #8          1    6     0      1.440    1.418    0.022     0.162     5.047
 C4 #6      H4 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      C7 #21         1    1     0      1.517    1.508    0.009     0.023     4.258
 C4 #6      C8 #22         1    1     0      1.526    1.508    0.018     0.091     4.258
 C5 #7      O3 #9          1    6     0      1.424    1.418    0.006     0.013     5.047
 C5 #7      H5 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #7      C8 #22         1    1     0      1.533    1.508    0.025     0.175     4.258
 C5 #7      H13 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 O2 #8      H14 #31        6   21     0      0.981    0.972    0.009     0.046     7.794
 O3 #9      H7 #16         6   21     0      0.974    0.972    0.002     0.002     7.794
 H1 #10     C6 #19         5    1     0      1.095    1.093    0.002     0.001     4.766
 H2 #11     N4 #20        28   40     0      1.016    1.018   -0.002     0.001     6.576
 H6 #15     O4 #23        21    6     0      0.980    0.972    0.008     0.033     7.794
 N2 #17     C6 #19        10    1     0      1.443    1.436    0.007     0.015     4.664
 C6 #19     H8 #25         1    5     0      1.090    1.093   -0.003     0.003     4.766
 C6 #19     H9 #26         1    5     0      1.094    1.093    0.001     0.001     4.766
 N4 #20     H10 #27       40   28     0      1.019    1.018    0.001     0.001     6.576
 C7 #21     O4 #23         1    6     0      1.437    1.418    0.019     0.121     5.047
 C7 #21     H11 #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #22     O5 #24         1    6     0      1.449    1.418    0.031     0.330     5.047
 C8 #22     H12 #29        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.9224


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C3     3   40    1    0     119.628    118.319      1.309      0.037      1.007
 C2   N1 #1      N2     3   40   10    0     101.513    111.261     -9.748      2.824      1.269
 C3   N1 #1      N2     1   40   10    0     116.596    111.320      5.276      0.724      1.232
 O1   C1 #2      N2     7    3   10    0     125.588    127.152     -1.564      0.049      0.907
 O1   C1 #2      N3     7    3    9    1     125.070    127.084     -2.014      0.103      1.147
 N2   C1 #2      N3    10    3    9    1     109.238    116.608     -7.370      1.445      1.154
 N1   C2 #3      N3    40    3    9    0     117.150    128.078    -10.928      2.378      0.844
 N1   C2 #3      N4    40    3   40    0     119.221    117.002      2.219      0.122      1.146
 N3   C2 #3      N4     9    3   40    0     123.541    128.078     -4.537      0.393      0.844
 N1   C3 #5      H3    40    1    5    0     107.602    109.870     -2.268      0.082      0.719
 N1   C3 #5      C7    40    1    1    0     113.543    108.678      4.865      0.566      1.130
 N1   C3 #5      O5    40    1    6    0     111.771    110.779      0.992      0.029      1.371
 H3   C3 #5      C7     5    1    1    0     109.703    110.549     -0.846      0.010      0.636
 H3   C3 #5      O5     5    1    6    0     106.263    108.577     -2.314      0.093      0.781
 C7   C3 #5      O5     1    1    6    0     107.710    108.133     -0.423      0.004      0.992
 O2   C4 #6      H4     6    1    5    0     106.879    108.577     -1.698      0.050      0.781
 O2   C4 #6      C7     6    1    1    0     108.794    108.133      0.661      0.009      0.992
 O2   C4 #6      C8     6    1    1    0     109.560    108.133      1.427      0.044      0.992
 H4   C4 #6      C7     5    1    1    0     113.612    110.549      3.063      0.128      0.636
 H4   C4 #6      C8     5    1    1    0     114.241    110.549      3.692      0.185      0.636
 C7   C4 #6      C8     1    1    1    0     103.653    109.608     -5.955      0.689      0.851
 O3   C5 #7      H5     6    1    5    0     107.867    108.577     -0.710      0.009      0.781
 O3   C5 #7      C8     6    1    1    0     111.378    108.133      3.245      0.224      0.992
 O3   C5 #7      H13    6    1    5    0     107.850    108.577     -0.727      0.009      0.781
 H5   C5 #7      C8     5    1    1    0     110.221    110.549     -0.328      0.002      0.636
 H5   C5 #7      H13    5    1    5    0     109.216    108.836      0.380      0.002      0.516
 C8   C5 #7      H13    1    1    5    0     110.231    110.549     -0.318      0.001      0.636
 C4   O2 #8      H14    1    6   21    0     104.539    106.503     -1.964      0.068      0.793
 C5   O3 #9      H7     1    6   21    0     107.260    106.503      0.757      0.010      0.793
 N1   N2 #17     C1    40   10    3    0     106.926    113.680     -6.754      1.273      1.216
 N1   N2 #17     C6    40   10    1    0     118.010    113.314      4.696      0.558      1.194
 C1   N2 #17     C6     3   10    1    0     118.104    119.600     -1.496      0.041      0.821
 C1   N3 #18     C2     3    9    3    1     104.618    111.488     -6.870      1.305      1.204
 H1   C6 #19     N2     5    1   10    0     109.292    107.646      1.646      0.043      0.740
 H1   C6 #19     H8     5    1    5    0     109.995    108.836      1.159      0.015      0.516
 H1   C6 #19     H9     5    1    5    0     108.353    108.836     -0.483      0.003      0.516
 N2   C6 #19     H8    10    1    5    0     111.141    107.646      3.495      0.193      0.740
 N2   C6 #19     H9    10    1    5    0     109.256    107.646      1.610      0.042      0.740
 H8   C6 #19     H9     5    1    5    0     108.752    108.836     -0.084      0.000      0.516
 C2   N4 #20     H2     3   40   28    0     112.811    114.808     -1.997      0.062      0.700
 C2   N4 #20     H10    3   40   28    0     110.066    114.808     -4.742      0.357      0.700
 H2   N4 #20     H10   28   40   28    0     109.569    109.160      0.409      0.002      0.560
 C3   C7 #21     C4     1    1    1    0     101.130    109.608     -8.478      1.420      0.851
 C3   C7 #21     O4     1    1    6    0     114.306    108.133      6.173      0.793      0.992
 C3   C7 #21     H11    1    1    5    0     112.138    110.549      1.589      0.035      0.636
 C4   C7 #21     O4     1    1    6    0     109.621    108.133      1.488      0.048      0.992
 C4   C7 #21     H11    1    1    5    0     111.095    110.549      0.546      0.004      0.636
 O4   C7 #21     H11    6    1    5    0     108.407    108.577     -0.170      0.000      0.781
 C4   C8 #22     C5     1    1    1    0     113.439    109.608      3.831      0.266      0.851
 C4   C8 #22     O5     1    1    6    0     107.198    108.133     -0.935      0.019      0.992
 C4   C8 #22     H12    1    1    5    0     111.553    110.549      1.004      0.014      0.636
 C5   C8 #22     O5     1    1    6    0     108.927    108.133      0.794      0.014      0.992
 C5   C8 #22     H12    1    1    5    0     108.844    110.549     -1.705      0.041      0.636
 O5   C8 #22     H12    6    1    5    0     106.618    108.577     -1.959      0.067      0.781
 H6   O4 #23     C7    21    6    1    0     106.357    106.503     -0.146      0.000      0.793
 C3   O5 #24     C8     1    6    1    0     108.258    106.926      1.332      0.046      1.197

     TOTAL ANGLE STRAIN ENERGY =    16.9528


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C3     3   40    1    0     119.628      1.309      0.003      0.003      0.300
 C3   N1 #1      C2     1   40    3    0     119.628      1.309      0.027      0.027      0.300
 C2   N1 #1      N2     3   40   10    0     101.513     -9.748      0.003     -0.024      0.300
 N2   N1 #1      C2    10   40    3    0     101.513     -9.748      0.050     -0.368      0.300
 C3   N1 #1      N2     1   40   10    0     116.596      5.276      0.027      0.108      0.300
 N2   N1 #1      C3    10   40    1    0     116.596      5.276      0.050      0.199      0.300
 O1   C1 #2      N2     7    3   10    0     125.588     -1.564      0.001     -0.002      0.771
 N2   C1 #2      O1    10    3    7    0     125.588     -1.564      0.030     -0.041      0.353
 O1   C1 #2      N3     7    3    9    2     125.070     -2.014      0.001     -0.001      0.300
 N3   C1 #2      O1     9    3    7    2     125.070     -2.014      0.016     -0.024      0.300
 N2   C1 #2      N3    10    3    9    1     109.238     -7.370      0.030     -0.165      0.300
 N3   C1 #2      N2     9    3   10    1     109.238     -7.370      0.016     -0.087      0.300
 N1   C2 #3      N3    40    3    9    0     117.150    -10.928      0.003     -0.023      0.260
 N3   C2 #3      N1     9    3   40    0     117.150    -10.928      0.006     -0.120      0.680
 N1   C2 #3      N4    40    3   40    0     119.221      2.219      0.003      0.009      0.482
 N4   C2 #3      N1    40    3   40    0     119.221      2.219     -0.016     -0.043      0.482
 N3   C2 #3      N4     9    3   40    0     123.541     -4.537      0.006     -0.050      0.680
 N4   C2 #3      N3    40    3    9    0     123.541     -4.537     -0.016      0.047      0.260
 N1   C3 #5      H3    40    1    5    0     107.602     -2.268      0.027     -0.052      0.335
 H3   C3 #5      N1     5    1   40    0     107.602     -2.268      0.005     -0.001      0.023
 N1   C3 #5      C7    40    1    1    0     113.543      4.865      0.027      0.099      0.300
 C7   C3 #5      N1     1    1   40    0     113.543      4.865      0.030      0.110      0.300
 N1   C3 #5      O5    40    1    6    0     111.771      0.992      0.027      0.020      0.300
 O5   C3 #5      N1     6    1   40    0     111.771      0.992      0.021      0.016      0.300
 H3   C3 #5      C7     5    1    1    0     109.703     -0.846      0.005     -0.001      0.070
 C7   C3 #5      H3     1    1    5    0     109.703     -0.846      0.030     -0.014      0.227
 H3   C3 #5      O5     5    1    6    0     106.263     -2.314      0.005      0.000      0.013
 O5   C3 #5      H3     6    1    5    0     106.263     -2.314      0.021     -0.053      0.436
 C7   C3 #5      O5     1    1    6    0     107.710     -0.423      0.030     -0.005      0.173
 O5   C3 #5      C7     6    1    1    0     107.710     -0.423      0.021     -0.009      0.417
 O2   C4 #6      H4     6    1    5    0     106.879     -1.698      0.022     -0.040      0.436
 H4   C4 #6      O2     5    1    6    0     106.879     -1.698      0.001      0.000      0.013
 O2   C4 #6      C7     6    1    1    0     108.794      0.661      0.022      0.015      0.417
 C7   C4 #6      O2     1    1    6    0     108.794      0.661      0.009      0.003      0.173
 O2   C4 #6      C8     6    1    1    0     109.560      1.427      0.022      0.032      0.417
 C8   C4 #6      O2     1    1    6    0     109.560      1.427      0.018      0.011      0.173
 H4   C4 #6      C7     5    1    1    0     113.612      3.063      0.001      0.000      0.070
 C7   C4 #6      H4     1    1    5    0     113.612      3.063      0.009      0.015      0.227
 H4   C4 #6      C8     5    1    1    0     114.241      3.692      0.001      0.000      0.070
 C8   C4 #6      H4     1    1    5    0     114.241      3.692      0.018      0.037      0.227
 C7   C4 #6      C8     1    1    1    0     103.653     -5.955      0.009     -0.027      0.206
 C8   C4 #6      C7     1    1    1    0     103.653     -5.955      0.018     -0.054      0.206
 O3   C5 #7      H5     6    1    5    0     107.867     -0.710      0.006     -0.005      0.436
 H5   C5 #7      O3     5    1    6    0     107.867     -0.710      0.002      0.000      0.013
 O3   C5 #7      C8     6    1    1    0     111.378      3.245      0.006      0.020      0.417
 C8   C5 #7      O3     1    1    6    0     111.378      3.245      0.025      0.035      0.173
 O3   C5 #7      H13    6    1    5    0     107.850     -0.727      0.006     -0.005      0.436
 H13  C5 #7      O3     5    1    6    0     107.850     -0.727      0.001      0.000      0.013
 H5   C5 #7      C8     5    1    1    0     110.221     -0.328      0.002      0.000      0.070
 C8   C5 #7      H5     1    1    5    0     110.221     -0.328      0.025     -0.005      0.227
 H5   C5 #7      H13    5    1    5    0     109.216      0.380      0.002      0.000      0.115
 H13  C5 #7      H5     5    1    5    0     109.216      0.380      0.001      0.000      0.115
 C8   C5 #7      H13    1    1    5    0     110.231     -0.318      0.025     -0.004      0.227
 H13  C5 #7      C8     5    1    1    0     110.231     -0.318      0.001      0.000      0.070
 C4   O2 #8      H14    1    6   21    0     104.539     -1.964      0.022     -0.027      0.256
 H14  O2 #8      C4    21    6    1    0     104.539     -1.964      0.009     -0.006      0.143
 C5   O3 #9      H7     1    6   21    0     107.260      0.757      0.006      0.003      0.256
 H7   O3 #9      C5    21    6    1    0     107.260      0.757      0.002      0.001      0.143
 N1   N2 #17     C1    40   10    3    0     106.926     -6.754      0.050     -0.255      0.300
 C1   N2 #17     N1     3   10   40    0     106.926     -6.754      0.030     -0.151      0.300
 N1   N2 #17     C6    40   10    1    0     118.010      4.696      0.050      0.177      0.300
 C6   N2 #17     N1     1   10   40    0     118.010      4.696      0.007      0.024      0.300
 C1   N2 #17     C6     3   10    1    0     118.104     -1.496      0.030     -0.038      0.340
 C6   N2 #17     C1     1   10    3    0     118.104     -1.496      0.007      0.001     -0.021
 C1   N3 #18     C2     3    9    3    1     104.618     -6.870      0.016     -0.081      0.300
 C2   N3 #18     C1     3    9    3    1     104.618     -6.870      0.006     -0.033      0.300
 H1   C6 #19     N2     5    1   10    0     109.292      1.646      0.002      0.000      0.043
 N2   C6 #19     H1    10    1    5    0     109.292      1.646      0.007      0.007      0.261
 H1   C6 #19     H8     5    1    5    0     109.995      1.159      0.002      0.001      0.115
 H8   C6 #19     H1     5    1    5    0     109.995      1.159     -0.003     -0.001      0.115
 H1   C6 #19     H9     5    1    5    0     108.353     -0.483      0.002      0.000      0.115
 H9   C6 #19     H1     5    1    5    0     108.353     -0.483      0.001      0.000      0.115
 N2   C6 #19     H8    10    1    5    0     111.141      3.495      0.007      0.015      0.261
 H8   C6 #19     N2     5    1   10    0     111.141      3.495     -0.003     -0.001      0.043
 N2   C6 #19     H9    10    1    5    0     109.256      1.610      0.007      0.007      0.261
 H9   C6 #19     N2     5    1   10    0     109.256      1.610      0.001      0.000      0.043
 H8   C6 #19     H9     5    1    5    0     108.752     -0.084     -0.003      0.000      0.115
 H9   C6 #19     H8     5    1    5    0     108.752     -0.084      0.001      0.000      0.115
 C2   N4 #20     H2     3   40   28    0     112.811     -1.997     -0.016      0.018      0.228
 H2   N4 #20     C2    28   40    3    0     112.811     -1.997     -0.002      0.001      0.104
 C2   N4 #20     H10    3   40   28    0     110.066     -4.742     -0.016      0.043      0.228
 H10  N4 #20     C2    28   40    3    0     110.066     -4.742      0.001     -0.001      0.104
 H2   N4 #20     H10   28   40   28    0     109.569      0.409     -0.002      0.000      0.094
 H10  N4 #20     H2    28   40   28    0     109.569      0.409      0.001      0.000      0.094
 C3   C7 #21     C4     1    1    1    0     101.130     -8.478      0.030     -0.131      0.206
 C4   C7 #21     C3     1    1    1    0     101.130     -8.478      0.009     -0.039      0.206
 C3   C7 #21     O4     1    1    6    0     114.306      6.173      0.030      0.080      0.173
 O4   C7 #21     C3     6    1    1    0     114.306      6.173      0.019      0.120      0.417
 C3   C7 #21     H11    1    1    5    0     112.138      1.589      0.030      0.027      0.227
 H11  C7 #21     C3     5    1    1    0     112.138      1.589      0.001      0.000      0.070
 C4   C7 #21     O4     1    1    6    0     109.621      1.488      0.009      0.006      0.173
 O4   C7 #21     C4     6    1    1    0     109.621      1.488      0.019      0.029      0.417
 C4   C7 #21     H11    1    1    5    0     111.095      0.546      0.009      0.003      0.227
 H11  C7 #21     C4     5    1    1    0     111.095      0.546      0.001      0.000      0.070
 O4   C7 #21     H11    6    1    5    0     108.407     -0.170      0.019     -0.003      0.436
 H11  C7 #21     O4     5    1    6    0     108.407     -0.170      0.001      0.000      0.013
 C4   C8 #22     C5     1    1    1    0     113.439      3.831      0.018      0.035      0.206
 C5   C8 #22     C4     1    1    1    0     113.439      3.831      0.025      0.049      0.206
 C4   C8 #22     O5     1    1    6    0     107.198     -0.935      0.018     -0.007      0.173
 O5   C8 #22     C4     6    1    1    0     107.198     -0.935      0.031     -0.030      0.417
 C4   C8 #22     H12    1    1    5    0     111.553      1.004      0.018      0.010      0.227
 H12  C8 #22     C4     5    1    1    0     111.553      1.004      0.003      0.000      0.070
 C5   C8 #22     O5     1    1    6    0     108.927      0.794      0.025      0.008      0.173
 O5   C8 #22     C5     6    1    1    0     108.927      0.794      0.031      0.026      0.417
 C5   C8 #22     H12    1    1    5    0     108.844     -1.705      0.025     -0.024      0.227
 H12  C8 #22     C5     5    1    1    0     108.844     -1.705      0.003     -0.001      0.070
 O5   C8 #22     H12    6    1    5    0     106.618     -1.959      0.031     -0.067      0.436
 H12  C8 #22     O5     5    1    6    0     106.618     -1.959      0.003      0.000      0.013
 H6   O4 #23     C7    21    6    1    0     106.357     -0.146      0.008      0.000      0.143
 C7   O4 #23     H6     1    6   21    0     106.357     -0.146      0.019     -0.002      0.256
 C3   O5 #24     C8     1    6    1    0     108.258      1.332      0.021      0.022      0.309
 C8   O5 #24     C3     1    6    1    0     108.258      1.332      0.031      0.032      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5717


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C3   N2 #17         3 40  1 10       -48.741      -0.260     -0.005
 C2   N1   N2   C3 #5          3 40 10  1        41.825      -0.192     -0.005
 C3   N1   N2   C2 #3          1 40 10  3       -46.951      -0.242     -0.005
 O1   C1   N2   N3 #18         7  3 10  9        -3.360       0.032      0.130
 O1   C1   N3   N2 #17         7  3  9 10         3.338       0.032      0.130
 N2   C1   N3   O1 #4         10  3  9  7        -2.894       0.024      0.130
 N1   C2   N3   N4 #20        40  3  9 40        -2.883       0.010      0.057
 N1   C2   N4   N3 #18        40  3 40  9         2.939       0.011      0.057
 N3   C2   N4   N1 #1          9  3 40 40        -3.078       0.012      0.057
 N1   N2   C1   C6 #19        40 10  3  1       -37.810      -0.627     -0.020
 N1   N2   C6   C1 #2         40 10  1  3        41.629      -0.760     -0.020
 C1   N2   C6   N1 #1          3 10  1 40       -41.673      -0.761     -0.020
 C2   N4   H2   H10 #27        3 40 28 28       -52.213      -0.418     -0.007
 C2   N4   H10  H2 #11         3 40 28 28        50.856      -0.397     -0.007
 H2   N4   H10  C2 #3         28 40 28  3       -50.637      -0.393     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -3.9297


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #3      N3 #18     C1       40   3   9   3     0      -2.033     0.020   0.000  16.000   0.000
 N1   C2 #3      N4 #20     H2       40   3  40  28     0      47.095     1.925   0.178   3.149   0.778
 N1   C2 #3      N4 #20     H10      40   3  40  28     0     169.810     0.154   0.178   3.149   0.778
 N1   C3 #5      C7 #21     C4       40   1   1   1     0     155.107     0.110   0.000   0.000   0.300
 N1   C3 #5      C7 #21     O4       40   1   1   6     0     -87.224     0.128   0.000   0.000   0.300
 N1   C3 #5      C7 #21     H11      40   1   1   5     0      36.679     0.099   0.000   0.000   0.300
 N1   C3 #5      O5 #24     C8       40   1   6   1     0    -140.459     0.148   0.000   0.000   0.200
 N1   N2 #17     C1 #2      O1       40  10   3   7     0     168.634     0.233   0.000   6.000   0.000
 N1   N2 #17     C1 #2      N3       40  10   3   9     2      -7.807     0.111   0.000   6.000   0.000
 N1   N2 #17     C6 #19     H1       40  10   1   5     0     -65.055     0.005   0.000   0.000   0.300
 N1   N2 #17     C6 #19     H8       40  10   1   5     0      56.531     0.002   0.000   0.000   0.300
 N1   N2 #17     C6 #19     H9       40  10   1   5     0     176.543     0.002   0.000   0.000   0.300
 C1   N2 #17     N1 #1      C2        3  10  40   3     0       6.117     0.000   0.000   0.000   0.000
 C1   N2 #17     N1 #1      C3        3  10  40   1     0     137.892     0.000   0.000   0.000   0.000
 C1   N2 #17     C6 #19     H1        3  10   1   5     0      66.086    -0.335  -2.099   1.363   0.021
 C1   N2 #17     C6 #19     H8        3  10   1   5     0    -172.328     0.016  -2.099   1.363   0.021
 C1   N2 #17     C6 #19     H9        3  10   1   5     0     -52.316    -0.837  -2.099   1.363   0.021
 C1   N3 #18     C2 #3      N4        3   9   3  40     0    -178.573     0.010   0.000  16.000   0.000
 C2   N1 #1      C3 #5      H3        3  40   1   5     0     -68.870     0.013   0.000   0.000   0.250
 C2   N1 #1      C3 #5      C7        3  40   1   1     0      52.734     0.009   0.000   0.000   0.250
 C2   N1 #1      C3 #5      O5        3  40   1   6     0     174.829     0.005   0.000   0.000   0.250
 C2   N1 #1      N2 #17     C6        3  40  10   1     0     142.139     0.000   0.000   0.000   0.000
 C2   N3 #18     C1 #2      O1        3   9   3   7     1    -170.398     0.050   0.000   1.800   0.000
 C2   N3 #18     C1 #2      N2        3   9   3  10     1       6.066     0.020   0.000   1.800   0.000
 O1   C1 #2      N2 #17     C6        7   3  10   1     0      32.660     1.476  -0.319   6.294  -0.147
 C3   N1 #1      C2 #3      N3        1  40   3   9     0    -132.535     2.118   0.000   3.900   0.000
 C3   N1 #1      C2 #3      N4        1  40   3  40     0      44.161     1.893   0.000   3.900   0.000
 C3   N1 #1      N2 #17     C6        1  40  10   1     0     -86.086     0.000   0.000   0.000   0.000
 C3   C7 #21     C4 #6      O2        1   1   1   6     0      82.832     1.494  -0.688   1.757   0.477
 C3   C7 #21     C4 #6      H4        1   1   1   5     0    -158.255     0.013   0.639  -0.630   0.264
 C3   C7 #21     C4 #6      C8        1   1   1   1     5     -33.693     0.418   0.144  -0.547   1.126
 C3   C7 #21     O4 #23     H6        1   1   6  21     0      56.520     0.190   0.000   0.270   0.237
 C3   O5 #24     C8 #22     C4        1   6   1   1     5      -7.126    -0.572   0.000   0.243  -0.596
 C3   O5 #24     C8 #22     C5        1   6   1   1     0     115.989     1.165  -0.681   0.755   0.755
 C3   O5 #24     C8 #22     H12       1   6   1   5     0    -126.710     0.872   0.571   0.319   0.570
 C4   C7 #21     C3 #5      H3        1   1   1   5     0     -84.468    -0.180   0.639  -0.630   0.264
 C4   C7 #21     C3 #5      O5        1   1   1   6     5      30.785     0.026   0.000   0.000   0.054
 C4   C7 #21     O4 #23     H6        1   1   6  21     0     169.218     0.028   0.000   0.270   0.237
 C4   C8 #22     C5 #7      O3        1   1   1   6     0      48.499     0.456  -0.688   1.757   0.477
 C4   C8 #22     C5 #7      H5        1   1   1   5     0     168.189     0.005   0.639  -0.630   0.264
 C4   C8 #22     C5 #7      H13       1   1   1   5     0     -71.177    -0.120   0.639  -0.630   0.264
 C5   C8 #22     C4 #6      O2        1   1   1   6     0     150.234     0.623  -0.688   1.757   0.477
 C5   C8 #22     C4 #6      H4        1   1   1   5     0      30.373     0.564   0.639  -0.630   0.264
 C5   C8 #22     C4 #6      C7        1   1   1   1     0     -93.781     0.925   0.103   0.681   0.332
 O2   C4 #6      C7 #21     O4        6   1   1   6     0     -38.199     1.179   0.408   1.397   0.961
 O2   C4 #6      C7 #21     H11       6   1   1   5     0    -157.989     0.210  -0.654   1.072   0.279
 O2   C4 #6      C8 #22     O5        6   1   1   6     0     -89.484     2.070   0.408   1.397   0.961
 O2   C4 #6      C8 #22     H12       6   1   1   5     0      26.884    -0.237  -0.654   1.072   0.279
 O3   C5 #7      C8 #22     O5        6   1   1   6     0     -70.799     1.592   0.408   1.397   0.961
 O3   C5 #7      C8 #22     H12       6   1   1   5     0     173.321     0.021  -0.654   1.072   0.279
 H2   N4 #20     C2 #3      N3       28  40   3   9     0    -136.432     1.937   1.496   4.369  -0.417
 H3   C3 #5      N1 #1      N2        5   1  40  10     0     168.343     0.023   0.000   0.000   0.250
 H3   C3 #5      C7 #21     O4        5   1   1   6     0      33.201    -0.163  -0.654   1.072   0.279
 H3   C3 #5      C7 #21     H11       5   1   1   5     0     157.104    -0.099   0.284  -1.386   0.314
 H3   C3 #5      O5 #24     C8        5   1   6   1     0     102.430     0.986   0.571   0.319   0.570
 H4   C4 #6      O2 #8      H14       5   1   6  21     0     -79.385     0.168   0.596  -0.276   0.346
 H4   C4 #6      C7 #21     O4        5   1   1   6     0      80.714     0.739  -0.654   1.072   0.279
 H4   C4 #6      C7 #21     H11       5   1   1   5     0     -39.076    -0.213   0.284  -1.386   0.314
 H4   C4 #6      C8 #22     O5        5   1   1   6     0     150.655     0.350  -0.654   1.072   0.279
 H4   C4 #6      C8 #22     H12       5   1   1   5     0     -92.977    -1.066   0.284  -1.386   0.314
 H5   C5 #7      O3 #9      H7        5   1   6  21     0      52.002     0.325   0.596  -0.276   0.346
 H5   C5 #7      C8 #22     O5        5   1   1   6     0      48.892     0.090  -0.654   1.072   0.279
 H5   C5 #7      C8 #22     H12       5   1   1   5     0     -66.988    -0.966   0.284  -1.386   0.314
 H6   O4 #23     C7 #21     H11      21   6   1   5     0     -69.360     0.182   0.596  -0.276   0.346
 H7   O3 #9      C5 #7      C8       21   6   1   1     0     173.079     0.012   0.000   0.270   0.237
 H7   O3 #9      C5 #7      H13      21   6   1   5     0     -65.844     0.198   0.596  -0.276   0.346
 N2   N1 #1      C2 #3      N3       10  40   3   9     0      -2.636     0.008   0.000   3.900   0.000
 N2   N1 #1      C2 #3      N4       10  40   3  40     0     174.061     0.042   0.000   3.900   0.000
 N2   N1 #1      C3 #5      C7       10  40   1   1     0     -70.053     0.017   0.000   0.000   0.250
 N2   N1 #1      C3 #5      O5       10  40   1   6     0      52.042     0.011   0.000   0.000   0.250
 N3   C1 #2      N2 #17     C6        9   3  10   1     2    -143.781     2.095   0.000   6.000   0.000
 N3   C2 #3      N4 #20     H10       9   3  40  28     0     -13.717     1.355   1.496   4.369  -0.417
 C7   C3 #5      O5 #24     C8        1   1   6   1     5     -15.075    -0.491   0.000   0.243  -0.596
 C7   C4 #6      O2 #8      H14       1   1   6  21     0      43.667     0.169   0.000   0.270   0.237
 C7   C4 #6      C8 #22     O5        1   1   1   6     5      26.501     0.032   0.000   0.000   0.054
 C7   C4 #6      C8 #22     H12       1   1   1   5     0     142.869     0.015   0.639  -0.630   0.264
 C8   C4 #6      O2 #8      H14       1   1   6  21     0     156.342     0.123   0.000   0.270   0.237
 C8   C4 #6      C7 #21     O4        1   1   1   6     0    -154.724     0.468  -0.688   1.757   0.477
 C8   C4 #6      C7 #21     H11       1   1   1   5     0      85.486    -0.180   0.639  -0.630   0.264
 O4   C7 #21     C3 #5      O5        6   1   1   6     0     148.454     0.932   0.408   1.397   0.961
 O5   C3 #5      C7 #21     H11       6   1   1   5     0     -87.643     0.852  -0.654   1.072   0.279
 O5   C8 #22     C5 #7      H13       6   1   1   5     0     169.526     0.050  -0.654   1.072   0.279
 H12  C8 #22     C5 #7      H13       5   1   1   5     0      53.646    -0.664   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    25.4502


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -29.328    13.409    45.455   -32.046   -48.896     6.159

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      N1 #1       3.453   -0.050    0.176   -0.226   17.795  3.717  0.070 
 O1 #4      C2 #3       3.295    0.035    0.354   -0.319  -23.343  3.776  0.066 
 C3 #5      C1 #2       3.519    0.002    0.294   -0.293   38.091  3.961  0.068 
 C4 #6      N1 #1       3.679   -0.057    0.152   -0.209   -8.211  3.914  0.070 
 C4 #6      C2 #3       4.432   -0.049    0.016   -0.065   11.411  3.961  0.068 
 C5 #7      N1 #1       4.211   -0.059    0.027   -0.087   -9.583  3.914  0.070 
 C5 #7      C3 #5       3.384    0.073    0.437   -0.364   13.182  3.938  0.068 
 O2 #8      C3 #5       2.968    0.529    1.171   -0.642  -36.427  3.771  0.068 
 O2 #8      C5 #7       3.739   -0.068    0.076   -0.144  -12.516  3.771  0.068 
 O3 #9      N1 #1       3.907   -0.067    0.041   -0.107   25.059  3.742  0.071 
 O3 #9      C1 #2       4.248   -0.049    0.016   -0.065  -44.189  3.799  0.067 
 O3 #9      C3 #5       3.438   -0.032    0.215   -0.248  -42.016  3.771  0.068 
 O3 #9      C4 #6       2.885    0.806    1.575   -0.770  -16.155  3.771  0.068 
 H1 #10     N1 #1       2.775    0.273    0.574   -0.301    0.000  3.563  0.030 
 H1 #10     C1 #2       2.761    0.358    0.683   -0.325    0.000  3.633  0.027 
 H1 #10     C2 #3       3.591   -0.027    0.032   -0.059    0.000  3.633  0.027 
 H1 #10     O1 #4       3.132   -0.033    0.065   -0.098    0.000  3.280  0.036 
 H1 #10     C3 #5       3.809   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H2 #11     N1 #1       2.576   -0.017    0.020   -0.037  -16.659  2.602  0.017 
 H2 #11     C3 #5       3.014   -0.020    0.094   -0.114   28.136  3.276  0.033 
 H3 #12     C2 #3       2.791    0.308    0.611   -0.303    0.000  3.633  0.027 
 H3 #12     C4 #6       2.798    0.264    0.551   -0.287    0.000  3.599  0.028 
 H3 #12     O2 #8       2.852    0.041    0.232   -0.192    0.000  3.325  0.035 
 H3 #12     H2 #11      2.543   -0.010    0.068   -0.078    0.000  2.792  0.021 
 H4 #13     C3 #5       3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H4 #13     C5 #7       2.689    0.460    0.830   -0.371    0.000  3.599  0.028 
 H4 #13     O3 #9       2.839    0.048    0.245   -0.197    0.000  3.325  0.035 
 H5 #14     C3 #5       3.800   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H5 #14     C4 #6       3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H6 #15     C2 #3       2.534    0.367    0.728   -0.362   28.268  3.299  0.033 
 H6 #15     C3 #5       2.626    0.190    0.467   -0.278   24.164  3.276  0.033 
 H6 #15     C4 #6       3.240   -0.033    0.038   -0.071    8.477  3.276  0.033 
 H6 #15     H3 #12      2.689   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H7 #16     H5 #14      2.226    0.133    0.317   -0.184    0.000  2.792  0.021 
 N2 #17     C4 #6       4.183   -0.061    0.030   -0.090   -7.470  3.914  0.070 
 N2 #17     C5 #7       3.961   -0.069    0.060   -0.129   -7.885  3.914  0.070 
 N2 #17     O3 #9       3.330   -0.001    0.303   -0.304   22.719  3.742  0.071 
 N2 #17     H3 #12      3.368   -0.025    0.061   -0.086    0.000  3.563  0.030 
 N3 #18     C3 #5       3.496   -0.023    0.244   -0.268  -30.136  3.867  0.069 
 N3 #18     H1 #10      3.680   -0.028    0.016   -0.044    0.000  3.489  0.031 
 C6 #19     C2 #3       3.438    0.048    0.388   -0.341   11.785  3.961  0.068 
 C6 #19     O1 #4       2.874    0.762    1.504   -0.742  -14.569  3.747  0.067 
 C6 #19     C3 #5       3.286    0.173    0.613   -0.440   14.544  3.938  0.068 
 C6 #19     C5 #7       3.962   -0.068    0.063   -0.130    6.956  3.938  0.068 
 C6 #19     O3 #9       3.568   -0.058    0.137   -0.195  -18.731  3.771  0.068 
 C6 #19     H5 #14      3.633   -0.028    0.025   -0.053    0.000  3.599  0.028 
 C6 #19     N3 #18      3.522   -0.032    0.223   -0.255  -13.830  3.867  0.069 
 N4 #20     C1 #2       3.434    0.038    0.378   -0.340  -51.097  3.938  0.070 
 N4 #20     C3 #5       2.915    1.192    2.134   -0.941  -46.345  3.914  0.070 
 N4 #20     H3 #12      2.757    0.300    0.614   -0.313    0.000  3.563  0.030 
 N4 #20     H6 #15      2.163    0.048    0.164   -0.115  -51.029  2.602  0.017 
 N4 #20     N2 #17      3.471   -0.006    0.298   -0.303   20.448  3.890  0.072 
 C7 #21     C1 #2       3.890   -0.067    0.085   -0.153   19.849  3.961  0.068 
 C7 #21     C2 #3       3.005    0.908    1.720   -0.812   12.557  3.961  0.068 
 C7 #21     C5 #7       3.262    0.205    0.666   -0.461    5.896  3.938  0.068 
 C7 #21     O3 #9       3.039    0.354    0.905   -0.551  -20.466  3.771  0.068 
 C7 #21     N2 #17      3.137    0.402    0.990   -0.588   -7.442  3.914  0.070 
 C7 #21     N3 #18      3.776   -0.068    0.094   -0.162  -16.065  3.867  0.069 
 C7 #21     C6 #19      4.190   -0.060    0.030   -0.090    6.582  3.938  0.068 
 C7 #21     N4 #20      3.334    0.102    0.499   -0.397  -23.356  3.914  0.070 
 C8 #22     N1 #1       3.552   -0.028    0.235   -0.263   -8.500  3.914  0.070 
 C8 #22     H3 #12      2.910    0.138    0.361   -0.223    0.000  3.599  0.028 
 C8 #22     H7 #16      3.271   -0.033    0.034   -0.067    8.400  3.276  0.033 
 C8 #22     N2 #17      3.848   -0.069    0.087   -0.156   -8.113  3.914  0.070 
 C8 #22     C6 #19      4.113   -0.063    0.039   -0.102    6.703  3.938  0.068 
 O4 #23     N1 #1       3.279    0.028    0.364   -0.336   22.338  3.742  0.071 
 O4 #23     C2 #3       3.220    0.114    0.507   -0.393  -37.975  3.799  0.067 
 O4 #23     O2 #8       2.618    1.513    2.622   -1.109   43.158  3.558  0.076 
 O4 #23     H3 #12      2.601    0.302    0.650   -0.347    0.000  3.325  0.035 
 O4 #23     H4 #13      2.888    0.024    0.201   -0.177    0.000  3.325  0.035 
 O4 #23     N2 #17      4.139   -0.054    0.019   -0.073   18.334  3.742  0.071 
 O4 #23     N3 #18      4.021   -0.058    0.023   -0.082   36.665  3.682  0.073 
 O4 #23     N4 #20      3.000    0.407    1.004   -0.597   62.926  3.742  0.071 
 O4 #23     C8 #22      3.636   -0.065    0.108   -0.172  -12.864  3.771  0.068 
 O5 #24     C1 #2       4.216   -0.050    0.017   -0.068  -36.662  3.799  0.067 
 O5 #24     C2 #3       3.688   -0.065    0.098   -0.163  -20.521  3.799  0.067 
 O5 #24     O2 #8       3.107    0.038    0.406   -0.368   30.036  3.558  0.076 
 O5 #24     O3 #9       2.967    0.199    0.696   -0.497   31.440  3.558  0.076 
 O5 #24     H4 #13      3.331   -0.035    0.035   -0.070    0.000  3.325  0.035 
 O5 #24     H5 #14      2.598    0.307    0.656   -0.349    0.000  3.325  0.035 
 O5 #24     N2 #17      2.887    0.751    1.516   -0.765   16.152  3.742  0.071 
 O5 #24     C6 #19      3.086    0.265    0.765   -0.500  -17.797  3.771  0.068 
 O5 #24     N4 #20      4.295   -0.046    0.012   -0.058   36.377  3.742  0.071 
 O5 #24     O4 #23      3.639   -0.075    0.057   -0.132   25.709  3.558  0.076 
 H8 #25     N1 #1       2.740    0.329    0.655   -0.326    0.000  3.563  0.030 
 H8 #25     C1 #2       3.356   -0.018    0.074   -0.092    0.000  3.633  0.027 
 H8 #25     C3 #5       3.079    0.035    0.190   -0.155    0.000  3.599  0.028 
 H8 #25     C5 #7       3.232   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H8 #25     O3 #9       3.207   -0.034    0.056   -0.089    0.000  3.325  0.035 
 H8 #25     H5 #14      2.745   -0.014    0.058   -0.072    0.000  2.970  0.022 
 H8 #25     C8 #22      3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H8 #25     O5 #24      2.419    0.803    1.355   -0.552    0.000  3.325  0.035 
 H9 #26     N1 #1       3.377   -0.026    0.059   -0.084    0.000  3.563  0.030 
 H9 #26     C1 #2       2.664    0.570    0.979   -0.409    0.000  3.633  0.027 
 H9 #26     O1 #4       2.638    0.196    0.494   -0.298    0.000  3.280  0.036 
 H9 #26     O3 #9       3.591   -0.030    0.013   -0.043    0.000  3.325  0.035 
 H10 #27    H6 #15      2.730   -0.020    0.012   -0.032   19.111  2.614  0.022 
 H10 #27    N3 #18      2.435   -0.016    0.033   -0.049  -26.495  2.561  0.018 
 H11 #28    N1 #1       2.665    0.481    0.871   -0.390    0.000  3.563  0.030 
 H11 #28    C1 #2       3.338   -0.016    0.079   -0.095    0.000  3.633  0.027 
 H11 #28    C2 #3       3.021    0.076    0.258   -0.182    0.000  3.633  0.027 
 H11 #28    C5 #7       3.211   -0.002    0.116   -0.118    0.000  3.599  0.028 
 H11 #28    O2 #8       3.334   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H11 #28    O3 #9       2.516    0.487    0.917   -0.429    0.000  3.325  0.035 
 H11 #28    H3 #12      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #28    H4 #13      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H11 #28    H6 #15      2.347    0.045    0.175   -0.131    0.000  2.792  0.021 
 H11 #28    N2 #17      2.789    0.252    0.543   -0.291    0.000  3.563  0.030 
 H11 #28    N3 #18      3.416   -0.031    0.041   -0.071    0.000  3.489  0.031 
 H11 #28    N4 #20      3.651   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H11 #28    C8 #22      2.856    0.191    0.442   -0.252    0.000  3.599  0.028 
 H11 #28    O5 #24      2.915    0.013    0.180   -0.166    0.000  3.325  0.035 
 H12 #29    C3 #5       3.096    0.029    0.179   -0.150    0.000  3.599  0.028 
 H12 #29    O2 #8       2.494    0.548    1.002   -0.454    0.000  3.325  0.035 
 H12 #29    O3 #9       3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H12 #29    H4 #13      2.791   -0.017    0.047   -0.065    0.000  2.970  0.022 
 H12 #29    H5 #14      2.535    0.029    0.150   -0.121    0.000  2.970  0.022 
 H12 #29    C7 #21      3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H13 #30    C4 #6       2.903    0.144    0.371   -0.227    0.000  3.599  0.028 
 H13 #30    H4 #13      2.679   -0.006    0.078   -0.084    0.000  2.970  0.022 
 H13 #30    H7 #16      2.314    0.063    0.207   -0.143    0.000  2.792  0.021 
 H13 #30    O5 #24      3.372   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H13 #30    H12 #29     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H14 #31    C3 #5       3.194   -0.032    0.046   -0.078   26.579  3.276  0.033 
 H14 #31    H4 #13      2.376    0.032    0.153   -0.121    0.000  2.792  0.021 
 H14 #31    C7 #21      2.392    0.723    1.229   -0.506   11.425  3.276  0.033 
 H14 #31    C8 #22      3.209   -0.033    0.043   -0.076    8.560  3.276  0.033 
 H14 #31    O4 #23      2.045    0.057    0.186   -0.129  -43.121  2.469  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VICGET

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           9
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          20
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C1 #2        37    N2 #3        38    C2 #4        63
 C3 #5        64    C4 #6        37    N3 #7        66    C5 #8        63
 N4 #9        39    N5 #10       40    S1 #11       17    O1 #12        7
 N6 #13        8    C6 #14        1    C7 #15        1    C8 #16        1
 C9 #17        1    C10 #18       1    O2 #19        6    O3 #20        6
 O4 #21        6    H1 #22        5    H2 #23       28    H3 #24       28
 H4 #25       23    H5 #26       23    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5    H10 #31       5    H12 #32       5
 H13 #33      21    H14 #34      21    H11 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C1 #2       CB     N2 #3       NPYD   C2 #4       C5A 
 C3 #5       C5B    C4 #6       CB     N3 #7       N5B    C5 #8       C5A 
 N4 #9       NPYL   N5 #10      NC=N   S1 #11      S=O    O1 #12      O=S 
 N6 #13      NR     C6 #14      CR     C7 #15      CR     C8 #16      CR  
 C9 #17      CR     C10 #18     CR     O2 #19      OR     O3 #20      OR  
 O4 #21      OR     H1 #22      HC     H2 #23      HNCN   H3 #24      HNCN
 H4 #25      HNR    H5 #26      HNR    H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC     H10 #31     HC     H12 #32     HC  
 H13 #33     HOR    H14 #34     HOR    H11 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C1 #2      0.720    N2 #3     -0.567    C2 #4      0.105
 C3 #5      0.227    C4 #6      0.374    N3 #7     -0.565    C5 #8      0.037
 N4 #9      0.048    N5 #10    -0.900    S1 #11     0.498    O1 #12    -0.500
 N6 #13    -0.782    C6 #14     0.536    C7 #15     0.000    C8 #16     0.280
 C9 #17     0.280    C10 #18    0.280    O2 #19    -0.680    O3 #20    -0.560
 O4 #21    -0.680    H1 #22     0.150    H2 #23     0.400    H3 #24     0.400
 H4 #25     0.360    H5 #26     0.360    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H12 #32    0.000
 H13 #33    0.400    H14 #34    0.400    H11 #35    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    N2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N3 #7      0.000    C5 #8      0.000
 N4 #9      0.000    N5 #10     0.000    S1 #11     0.000    O1 #12     0.000
 N6 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    O2 #19     0.000    O3 #20     0.000
 O4 #21     0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000    H10 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H14 #34    0.000    H11 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -12.61650
 
 Bond Stretching          1.83141
 Angle Bending           11.91479
 Out-of-Plane Bending     0.56872
 Stretch-Bend             0.63849
 Bond Torsion
     Rotatable Bonds     10.59198
     Ring Bonds           7.11122
     Total Torsion       17.70320
 Nonbonded
     vdW Repulsion       59.00301
     vdW Attraction     -36.36730
     Net vdW             22.63572
 Electrostatic          -67.90883
 
     RMS gradient =  3.64E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         38   37     0      1.340    1.333    0.007     0.018     5.737
 N1 #1      C4 #6         38   37     0      1.364    1.333    0.031     0.375     5.737
 C1 #2      N2 #3         37   38     0      1.342    1.333    0.009     0.031     5.737
 C1 #2      N5 #10        37   40     0      1.379    1.398   -0.019     0.158     6.168
 N2 #3      C2 #4         38   63     0      1.343    1.330    0.013     0.083     7.299
 C2 #4      C3 #5         63   64     0      1.384    1.377    0.007     0.024     7.118
 C2 #4      N4 #9         63   39     0      1.369    1.364    0.005     0.014     6.301
 C3 #5      C4 #6         64   37     0      1.386    1.379    0.007     0.023     6.161
 C3 #5      N3 #7         64   66     0      1.376    1.369    0.007     0.015     4.456
 C4 #6      S1 #11        37   17     0      1.788    1.787    0.001     0.000     3.098
 N3 #7      C5 #8         66   63     0      1.318    1.313    0.005     0.016     8.326
 C5 #8      N4 #9         63   39     0      1.369    1.364    0.005     0.010     6.301
 C5 #8      H1 #22        63    5     0      1.083    1.080    0.003     0.004     5.531
 N4 #9      C6 #14        39    1     0      1.453    1.445    0.008     0.027     6.114
 N5 #10     H2 #23        40   28     0      1.010    1.018   -0.008     0.029     6.576
 N5 #10     H3 #24        40   28     0      1.011    1.018   -0.007     0.025     6.576
 S1 #11     O1 #12        17    7     0      1.500    1.500    0.000     0.000     8.770
 S1 #11     N6 #13        17    8     0      1.675    1.663    0.012     0.040     3.901
 N6 #13     H4 #25         8   23     0      1.017    1.019   -0.002     0.001     6.490
 N6 #13     H5 #26         8   23     0      1.023    1.019    0.004     0.007     6.490
 C6 #14     C7 #15         1    1     0      1.522    1.508    0.014     0.057     4.258
 C6 #14     O3 #20         1    6     0      1.442    1.418    0.024     0.193     5.047
 C6 #14     H6 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #15     C8 #16         1    1     0      1.508    1.508    0.000     0.000     4.258
 C7 #15     H7 #28         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #15     H8 #29         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #16     C9 #17         1    1     0      1.529    1.508    0.021     0.131     4.258
 C8 #16     O2 #19         1    6     0      1.429    1.418    0.011     0.044     5.047
 C8 #16     H9 #30         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #17     C10 #18        1    1     0      1.531    1.508    0.023     0.154     4.258
 C9 #17     O3 #20         1    6     0      1.448    1.418    0.030     0.308     5.047
 C9 #17     H10 #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #18    O4 #21         1    6     0      1.426    1.418    0.008     0.021     5.047
 C10 #18    H12 #32        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #18    H11 #35        1    5     0      1.094    1.093    0.001     0.001     4.766
 O2 #19     H13 #33        6   21     0      0.974    0.972    0.002     0.003     7.794
 O4 #21     H14 #34        6   21     0      0.976    0.972    0.004     0.007     7.794

      TOTAL BOND STRAIN ENERGY =     1.8314


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     117.867    115.406      2.461      0.142      1.085
 N1   C1 #2      N2    38   37   38    0     126.838    128.938     -2.100      0.071      0.725
 N1   C1 #2      N5    38   37   40    0     116.368    123.755     -7.387      1.288      1.024
 N2   C1 #2      N5    38   37   40    0     116.773    123.755     -6.982      1.148      1.024
 C1   N2 #3      C2    37   38   63    0     112.522    110.181      2.341      0.145      1.230
 N2   C2 #4      C3    38   63   64    0     127.239    126.513      0.726      0.010      0.910
 N2   C2 #4      N4    38   63   39    0     127.632    124.814      2.818      0.174      1.022
 C3   C2 #4      N4    64   63   39    0     105.129    107.255     -2.126      0.082      0.813
 C2   C3 #5      C4    63   64   37    0     114.829    117.966     -3.137      0.200      0.906
 C2   C3 #5      N3    63   64   66    0     110.665    111.621     -0.956      0.021      1.038
 C4   C3 #5      N3    37   64   66    0     134.505    130.337      4.168      0.313      0.845
 N1   C4 #6      C3    38   37   64    0     120.685    116.605      4.080      0.379      1.070
 N1   C4 #6      S1    38   37   17    0     116.845    110.828      6.017      0.896      1.179
 C3   C4 #6      S1    64   37   17    0     122.471    118.357      4.114      0.341      0.946
 C3   N3 #7      C5    64   66   63    0     104.971    103.779      1.192      0.037      1.206
 N3   C5 #8      N4    66   63   39    0     111.956    110.865      1.091      0.026      1.012
 N3   C5 #8      H1    66   63    5    0     125.424    125.134      0.290      0.001      0.643
 N4   C5 #8      H1    39   63    5    0     122.620    121.127      1.493      0.030      0.617
 C2   N4 #9      C5    63   39   63    0     107.276    109.599     -2.323      0.138      1.152
 C2   N4 #9      C6    63   39    1    0     124.612    123.380      1.232      0.028      0.854
 C5   N4 #9      C6    63   39    1    0     128.111    123.380      4.731      0.405      0.854
 C1   N5 #10     H2    37   40   28    0     110.428    110.288      0.140      0.000      0.662
 C1   N5 #10     H3    37   40   28    0     110.285    110.288     -0.003      0.000      0.662
 H2   N5 #10     H3    28   40   28    0     116.944    109.160      7.784      0.703      0.560
 C4   S1 #11     O1    37   17    7    0     105.685    104.313      1.372      0.061      1.500
 C4   S1 #11     N6    37   17    8    0      95.688     91.169      4.519      0.731      1.687
 O1   S1 #11     N6     7   17    8    0     110.131    113.808     -3.677      0.437      1.438
 S1   N6 #13     H4    17    8   23    0     112.326    116.842     -4.516      0.298      0.647
 S1   N6 #13     H5    17    8   23    0     113.206    116.842     -3.636      0.192      0.647
 H4   N6 #13     H5    23    8   23    0     104.363    105.998     -1.635      0.035      0.595
 N4   C6 #14     C7    39    1    1    0     113.840    109.170      4.670      0.429      0.927
 N4   C6 #14     O3    39    1    6    0     109.671    106.464      3.207      0.327      1.485
 N4   C6 #14     H6    39    1    5    0     106.511    106.299      0.212      0.001      0.811
 C7   C6 #14     O3     1    1    6    0     107.979    108.133     -0.154      0.001      0.992
 C7   C6 #14     H6     1    1    5    0     111.153    110.549      0.604      0.005      0.636
 O3   C6 #14     H6     6    1    5    0     107.514    108.577     -1.063      0.019      0.781
 C6   C7 #15     C8     1    1    1    0     102.985    109.608     -6.623      0.856      0.851
 C6   C7 #15     H7     1    1    5    0     109.094    110.549     -1.455      0.030      0.636
 C6   C7 #15     H8     1    1    5    0     113.338    110.549      2.789      0.106      0.636
 C8   C7 #15     H7     1    1    5    0     109.486    110.549     -1.063      0.016      0.636
 C8   C7 #15     H8     1    1    5    0     113.793    110.549      3.244      0.143      0.636
 H7   C7 #15     H8     5    1    5    0     108.003    108.836     -0.833      0.008      0.516
 C7   C8 #16     C9     1    1    1    0     104.012    109.608     -5.596      0.607      0.851
 C7   C8 #16     O2     1    1    6    0     108.739    108.133      0.606      0.008      0.992
 C7   C8 #16     H9     1    1    5    0     113.803    110.549      3.254      0.144      0.636
 C9   C8 #16     O2     1    1    6    0     109.209    108.133      1.076      0.025      0.992
 C9   C8 #16     H9     1    1    5    0     113.360    110.549      2.811      0.108      0.636
 O2   C8 #16     H9     6    1    5    0     107.584    108.577     -0.993      0.017      0.781
 C8   C9 #17     C10    1    1    1    0     113.437    109.608      3.829      0.266      0.851
 C8   C9 #17     O3     1    1    6    0     107.097    108.133     -1.036      0.024      0.992
 C8   C9 #17     H10    1    1    5    0     111.245    110.549      0.696      0.007      0.636
 C10  C9 #17     O3     1    1    6    0     108.275    108.133      0.142      0.000      0.992
 C10  C9 #17     H10    1    1    5    0     109.020    110.549     -1.529      0.033      0.636
 O3   C9 #17     H10    6    1    5    0     107.546    108.577     -1.031      0.018      0.781
 C9   C10 #18    O4     1    1    6    0     111.342    108.133      3.209      0.219      0.992
 C9   C10 #18    H12    1    1    5    0     110.525    110.549     -0.024      0.000      0.636
 C9   C10 #18    H11    1    1    5    0     110.763    110.549      0.214      0.001      0.636
 O4   C10 #18    H12    6    1    5    0     107.473    108.577     -1.104      0.021      0.781
 O4   C10 #18    H11    6    1    5    0     108.285    108.577     -0.292      0.001      0.781
 H12  C10 #18    H11    5    1    5    0     108.329    108.836     -0.507      0.003      0.516
 C8   O2 #19     H13    1    6   21    0     108.073    106.503      1.570      0.042      0.793
 C6   O3 #20     C9     1    6    1    0     108.741    106.926      1.815      0.085      1.197
 C10  O4 #21     H14    1    6   21    0     105.859    106.503     -0.644      0.007      0.793

     TOTAL ANGLE STRAIN ENERGY =    11.9148


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4    37   38   37    0     117.867      2.461      0.007     -0.014     -0.342
 C4   N1 #1      C1    37   38   37    0     117.867      2.461      0.031     -0.066     -0.342
 N1   C1 #2      N2    38   37   38    0     126.838     -2.100      0.007      0.018     -0.516
 N2   C1 #2      N1    38   37   38    0     126.838     -2.100      0.009      0.024     -0.516
 N1   C1 #2      N5    38   37   40    0     116.368     -7.387      0.007     -0.037      0.300
 N5   C1 #2      N1    40   37   38    0     116.368     -7.387     -0.019      0.103      0.300
 N2   C1 #2      N5    38   37   40    0     116.773     -6.982      0.009     -0.046      0.300
 N5   C1 #2      N2    40   37   38    0     116.773     -6.982     -0.019      0.098      0.300
 C1   N2 #3      C2    37   38   63    0     112.522      2.341      0.009      0.015      0.300
 C2   N2 #3      C1    63   38   37    0     112.522      2.341      0.013      0.022      0.300
 N2   C2 #4      C3    38   63   64    0     127.239      0.726      0.013      0.007      0.300
 C3   C2 #4      N2    64   63   38    0     127.239      0.726      0.007      0.004      0.300
 N2   C2 #4      N4    38   63   39    0     127.632      2.818      0.013      0.027      0.300
 N4   C2 #4      N2    39   63   38    0     127.632      2.818      0.005      0.012      0.300
 C3   C2 #4      N4    64   63   39    0     105.129     -2.126      0.007     -0.015      0.409
 N4   C2 #4      C3    39   63   64    0     105.129     -2.126      0.005     -0.012      0.422
 C2   C3 #5      C4    63   64   37    0     114.829     -3.137      0.007     -0.016      0.299
 C4   C3 #5      C2    37   64   63    0     114.829     -3.137      0.007     -0.003      0.059
 C2   C3 #5      N3    63   64   66    0     110.665     -0.956      0.007     -0.003      0.171
 N3   C3 #5      C2    66   64   63    0     110.665     -0.956      0.007     -0.001      0.078
 C4   C3 #5      N3    37   64   66    0     134.505      4.168      0.007      0.023      0.300
 N3   C3 #5      C4    66   64   37    0     134.505      4.168      0.007      0.022      0.300
 N1   C4 #6      C3    38   37   64    0     120.685      4.080      0.031      0.096      0.300
 C3   C4 #6      N1    64   37   38    0     120.685      4.080      0.007      0.022      0.300
 N1   C4 #6      S1    38   37   17    0     116.845      6.017      0.031      0.141      0.300
 S1   C4 #6      N1    17   37   38    0     116.845      6.017      0.001      0.008      0.500
 C3   C4 #6      S1    64   37   17    0     122.471      4.114      0.007      0.022      0.300
 S1   C4 #6      C3    17   37   64    0     122.471      4.114      0.001      0.006      0.500
 C3   N3 #7      C5    64   66   63    0     104.971      1.192      0.007     -0.004     -0.173
 C5   N3 #7      C3    63   66   64    0     104.971      1.192      0.005      0.003      0.213
 N3   C5 #8      N4    66   63   39    0     111.956      1.091      0.005      0.008      0.525
 N4   C5 #8      N3    39   63   66    0     111.956      1.091      0.005      0.006      0.436
 N3   C5 #8      H1    66   63    5    0     125.424      0.290      0.005      0.002      0.464
 H1   C5 #8      N3     5   63   66    0     125.424      0.290      0.003      0.000      0.110
 N4   C5 #8      H1    39   63    5    0     122.620      1.493      0.005      0.011      0.654
 H1   C5 #8      N4     5   63   39    0     122.620      1.493      0.003      0.000      0.009
 C2   N4 #9      C5    63   39   63    0     107.276     -2.323      0.005     -0.015      0.469
 C5   N4 #9      C2    63   39   63    0     107.276     -2.323      0.005     -0.013      0.469
 C2   N4 #9      C6    63   39    1    0     124.612      1.232      0.005      0.009      0.500
 C6   N4 #9      C2     1   39   63    0     124.612      1.232      0.008      0.008      0.313
 C5   N4 #9      C6    63   39    1    0     128.111      4.731      0.005      0.027      0.500
 C6   N4 #9      C5     1   39   63    0     128.111      4.731      0.008      0.029      0.313
 C1   N5 #10     H2    37   40   28    0     110.428      0.140     -0.019     -0.003      0.423
 H2   N5 #10     C1    28   40   37    0     110.428      0.140     -0.008     -0.001      0.186
 C1   N5 #10     H3    37   40   28    0     110.285     -0.003     -0.019      0.000      0.423
 H3   N5 #10     C1    28   40   37    0     110.285     -0.003     -0.007      0.000      0.186
 H2   N5 #10     H3    28   40   28    0     116.944      7.784     -0.008     -0.014      0.094
 H3   N5 #10     H2    28   40   28    0     116.944      7.784     -0.007     -0.013      0.094
 C4   S1 #11     O1    37   17    7    0     105.685      1.372      0.001      0.001      0.300
 O1   S1 #11     C4     7   17   37    0     105.685      1.372      0.000      0.000      0.300
 C4   S1 #11     N6    37   17    8    0      95.688      4.519      0.001      0.004      0.300
 N6   S1 #11     C4     8   17   37    0      95.688      4.519      0.012      0.041      0.300
 O1   S1 #11     N6     7   17    8    0     110.131     -3.677      0.000      0.001      0.300
 N6   S1 #11     O1     8   17    7    0     110.131     -3.677      0.012     -0.034      0.300
 S1   N6 #13     H4    17    8   23    0     112.326     -4.516      0.012     -0.048      0.350
 H4   N6 #13     S1    23    8   17    0     112.326     -4.516     -0.002      0.001      0.050
 S1   N6 #13     H5    17    8   23    0     113.206     -3.636      0.012     -0.039      0.350
 H5   N6 #13     S1    23    8   17    0     113.206     -3.636      0.004     -0.002      0.050
 H4   N6 #13     H5    23    8   23    0     104.363     -1.635     -0.002      0.001      0.190
 H5   N6 #13     H4    23    8   23    0     104.363     -1.635      0.004     -0.003      0.190
 N4   C6 #14     C7    39    1    1    0     113.840      4.670      0.008      0.055      0.595
 C7   C6 #14     N4     1    1   39    0     113.840      4.670      0.014      0.023      0.144
 N4   C6 #14     O3    39    1    6    0     109.671      3.207      0.008      0.019      0.300
 O3   C6 #14     N4     6    1   39    0     109.671      3.207      0.024      0.057      0.300
 N4   C6 #14     H6    39    1    5    0     106.511      0.212      0.008      0.003      0.607
 H6   C6 #14     N4     5    1   39    0     106.511      0.212      0.003      0.000      0.092
 C7   C6 #14     O3     1    1    6    0     107.979     -0.154      0.014     -0.001      0.173
 O3   C6 #14     C7     6    1    1    0     107.979     -0.154      0.024     -0.004      0.417
 C7   C6 #14     H6     1    1    5    0     111.153      0.604      0.014      0.005      0.227
 H6   C6 #14     C7     5    1    1    0     111.153      0.604      0.003      0.000      0.070
 O3   C6 #14     H6     6    1    5    0     107.514     -1.063      0.024     -0.027      0.436
 H6   C6 #14     O3     5    1    6    0     107.514     -1.063      0.003      0.000      0.013
 C6   C7 #15     C8     1    1    1    0     102.985     -6.623      0.014     -0.047      0.206
 C8   C7 #15     C6     1    1    1    0     102.985     -6.623      0.000     -0.002      0.206
 C6   C7 #15     H7     1    1    5    0     109.094     -1.455      0.014     -0.011      0.227
 H7   C7 #15     C6     5    1    1    0     109.094     -1.455      0.003     -0.001      0.070
 C6   C7 #15     H8     1    1    5    0     113.338      2.789      0.014      0.022      0.227
 H8   C7 #15     C6     5    1    1    0     113.338      2.789      0.002      0.001      0.070
 C8   C7 #15     H7     1    1    5    0     109.486     -1.063      0.000      0.000      0.227
 H7   C7 #15     C8     5    1    1    0     109.486     -1.063      0.003     -0.001      0.070
 C8   C7 #15     H8     1    1    5    0     113.793      3.244      0.000      0.001      0.227
 H8   C7 #15     C8     5    1    1    0     113.793      3.244      0.002      0.001      0.070
 H7   C7 #15     H8     5    1    5    0     108.003     -0.833      0.003     -0.001      0.115
 H8   C7 #15     H7     5    1    5    0     108.003     -0.833      0.002      0.000      0.115
 C7   C8 #16     C9     1    1    1    0     104.012     -5.596      0.000     -0.001      0.206
 C9   C8 #16     C7     1    1    1    0     104.012     -5.596      0.021     -0.061      0.206
 C7   C8 #16     O2     1    1    6    0     108.739      0.606      0.000      0.000      0.173
 O2   C8 #16     C7     6    1    1    0     108.739      0.606      0.011      0.007      0.417
 C7   C8 #16     H9     1    1    5    0     113.803      3.254      0.000      0.001      0.227
 H9   C8 #16     C7     5    1    1    0     113.803      3.254      0.001      0.001      0.070
 C9   C8 #16     O2     1    1    6    0     109.209      1.076      0.021      0.010      0.173
 O2   C8 #16     C9     6    1    1    0     109.209      1.076      0.011      0.013      0.417
 C9   C8 #16     H9     1    1    5    0     113.360      2.811      0.021      0.034      0.227
 H9   C8 #16     C9     5    1    1    0     113.360      2.811      0.001      0.000      0.070
 O2   C8 #16     H9     6    1    5    0     107.584     -0.993      0.011     -0.012      0.436
 H9   C8 #16     O2     5    1    6    0     107.584     -0.993      0.001      0.000      0.013
 C8   C9 #17     C10    1    1    1    0     113.437      3.829      0.021      0.042      0.206
 C10  C9 #17     C8     1    1    1    0     113.437      3.829      0.023      0.045      0.206
 C8   C9 #17     O3     1    1    6    0     107.097     -1.036      0.021     -0.009      0.173
 O3   C9 #17     C8     6    1    1    0     107.097     -1.036      0.030     -0.033      0.417
 C8   C9 #17     H10    1    1    5    0     111.245      0.696      0.021      0.008      0.227
 H10  C9 #17     C8     5    1    1    0     111.245      0.696      0.003      0.000      0.070
 C10  C9 #17     O3     1    1    6    0     108.275      0.142      0.023      0.001      0.173
 O3   C9 #17     C10    6    1    1    0     108.275      0.142      0.030      0.004      0.417
 C10  C9 #17     H10    1    1    5    0     109.020     -1.529      0.023     -0.020      0.227
 H10  C9 #17     C10    5    1    1    0     109.020     -1.529      0.003     -0.001      0.070
 O3   C9 #17     H10    6    1    5    0     107.546     -1.031      0.030     -0.034      0.436
 H10  C9 #17     O3     5    1    6    0     107.546     -1.031      0.003      0.000      0.013
 C9   C10 #18    O4     1    1    6    0     111.342      3.209      0.023      0.032      0.173
 O4   C10 #18    C9     6    1    1    0     111.342      3.209      0.008      0.026      0.417
 C9   C10 #18    H12    1    1    5    0     110.525     -0.024      0.023      0.000      0.227
 H12  C10 #18    C9     5    1    1    0     110.525     -0.024      0.002      0.000      0.070
 C9   C10 #18    H11    1    1    5    0     110.763      0.214      0.023      0.003      0.227
 H11  C10 #18    C9     5    1    1    0     110.763      0.214      0.001      0.000      0.070
 O4   C10 #18    H12    6    1    5    0     107.473     -1.104      0.008     -0.009      0.436
 H12  C10 #18    O4     5    1    6    0     107.473     -1.104      0.002      0.000      0.013
 O4   C10 #18    H11    6    1    5    0     108.285     -0.292      0.008     -0.002      0.436
 H11  C10 #18    O4     5    1    6    0     108.285     -0.292      0.001      0.000      0.013
 H12  C10 #18    H11    5    1    5    0     108.329     -0.507      0.002      0.000      0.115
 H11  C10 #18    H12    5    1    5    0     108.329     -0.507      0.001      0.000      0.115
 C8   O2 #19     H13    1    6   21    0     108.073      1.570      0.011      0.011      0.256
 H13  O2 #19     C8    21    6    1    0     108.073      1.570      0.002      0.001      0.143
 C6   O3 #20     C9     1    6    1    0     108.741      1.815      0.024      0.033      0.309
 C9   O3 #20     C6     1    6    1    0     108.741      1.815      0.030      0.042      0.309
 C10  O4 #21     H14    1    6   21    0     105.859     -0.644      0.008     -0.003      0.256
 H14  O4 #21     C10   21    6    1    0     105.859     -0.644      0.004     -0.001      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6385


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   N5 #10        38 37 38 40        -1.558       0.002      0.035
 N1   C1   N5   N2 #3         38 37 40 38         1.392       0.001      0.035
 N2   C1   N5   N1 #1         38 37 40 38        -1.397       0.001      0.035
 N2   C2   C3   N4 #9         38 63 64 39        -0.245       0.000      0.050
 N2   C2   N4   C3 #5         38 63 39 64         0.247       0.000      0.050
 C3   C2   N4   N2 #3         64 63 39 38        -0.202       0.000      0.050
 C2   C3   C4   N3 #7         63 64 37 66         0.239       0.000      0.040
 C2   C3   N3   C4 #6         63 64 66 37        -0.231       0.000      0.040
 C4   C3   N3   C2 #4         37 64 66 63         0.304       0.000      0.040
 N1   C4   C3   S1 #11        38 37 64 17         0.000       0.000      0.035
 N1   C4   S1   C3 #5         38 37 17 64         0.000       0.000      0.035
 C3   C4   S1   N1 #1         64 37 17 38         0.000       0.000      0.035
 N3   C5   N4   H1 #22        66 63 39  5         0.171       0.000      0.068
 N3   C5   H1   N4 #9         66 63  5 39        -0.195       0.000      0.068
 N4   C5   H1   N3 #7         39 63  5 66         0.188       0.000      0.068
 C2   N4   C5   C6 #14        63 39 63  1         0.228       0.000      0.012
 C2   N4   C6   C5 #8         63 39  1 63        -0.265       0.000      0.012
 C5   N4   C6   C2 #4         63 39  1 63         0.277       0.000      0.012
 C1   N5   H2   H3 #24        37 40 28 28       -45.255       0.180      0.004
 C1   N5   H3   H2 #23        37 40 28 28        45.201       0.179      0.004
 H2   N5   H3   C1 #2         28 40 28 37       -48.299       0.205      0.004
 C4   S1   O1   N6 #13        37 17  7  8        66.556       0.000      0.000
 C4   S1   N6   O1 #12        37 17  8  7       -62.580       0.000      0.000
 O1   S1   N6   C4 #6          7 17  8 37        70.179       0.000      0.000
 S1   N6   H4   H5 #26        17  8 23 23        54.322       0.000      0.000
 S1   N6   H5   H4 #25        17  8 23 23       -54.841       0.000      0.000
 H4   N6   H5   S1 #11        23  8 23 17        50.864       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.5687


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #3      C2       38  37  38  63     0      -1.373     0.004   0.000   7.000   0.000
 N1   C1 #2      N5 #10     H2       38  37  40  28     0    -155.445     0.691   0.000   4.000   0.000
 N1   C1 #2      N5 #10     H3       38  37  40  28     0     -24.664     0.697   0.000   4.000   0.000
 N1   C4 #6      C3 #5      C2       38  37  64  63     0      -0.973     0.002   0.000   7.000   0.000
 N1   C4 #6      C3 #5      N3       38  37  64  66     0     178.693     0.004   0.000   7.000   0.000
 N1   C4 #6      S1 #11     O1       38  37  17   7     0      84.068     1.408   0.000   1.423   0.000
 N1   C4 #6      S1 #11     N6       38  37  17   8     0     -28.713     0.328   0.000   1.423   0.000
 C1   N1 #1      C4 #6      C3       37  38  37  64     0       0.906     0.002   0.000   7.000   0.000
 C1   N1 #1      C4 #6      S1       37  38  37  17     0    -179.076     0.002   0.000   7.000   0.000
 C1   N2 #3      C2 #4      C3       37  38  63  64     0       1.266     0.003   0.000   7.000   0.000
 C1   N2 #3      C2 #4      N4       37  38  63  39     0    -179.043     0.002   0.000   7.000   0.000
 N2   C1 #2      N1 #1      C4       38  37  38  37     0       0.364     0.000   0.000   7.000   0.000
 N2   C1 #2      N5 #10     H2       38  37  40  28     0      22.996     0.610   0.000   4.000   0.000
 N2   C1 #2      N5 #10     H3       38  37  40  28     0     153.777     0.781   0.000   4.000   0.000
 N2   C2 #4      C3 #5      C4       38  63  64  37     0      -0.175     0.000   0.000   7.000   0.000
 N2   C2 #4      C3 #5      N3       38  63  64  66     0    -179.920     0.000   0.000   7.000   0.000
 N2   C2 #4      N4 #9      C5       38  63  39  63     0    -179.782     0.000   0.000   4.000   0.000
 N2   C2 #4      N4 #9      C6       38  63  39   1     0       0.495     0.000   0.000   4.000   0.000
 C2   N2 #3      C1 #2      N5       63  38  37  40     0    -179.627     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      S1       63  64  37  17     0     179.008     0.002   0.000   7.000   0.000
 C2   C3 #5      N3 #7      C5       63  64  66  63     0      -0.501     0.001   0.000   7.000   0.000
 C2   N4 #9      C5 #8      N3       63  39  63  66     0      -0.286     0.000   0.000   4.000   0.000
 C2   N4 #9      C5 #8      H1       63  39  63   5     0     179.510     0.000   0.000   4.000   0.000
 C2   N4 #9      C6 #14     C7       63  39   1   1     0     -80.611    -0.093   0.000  -0.080  -0.056
 C2   N4 #9      C6 #14     O3       63  39   1   6     0     158.301     0.000   0.000   0.000   0.000
 C2   N4 #9      C6 #14     H6       63  39   1   5     0      42.241    -0.023   0.000   0.000  -0.113
 C3   C2 #4      N4 #9      C5       64  63  39  63     0      -0.037     0.000   0.000   4.000   0.000
 C3   C2 #4      N4 #9      C6       64  63  39   1     0    -179.760     0.000   0.000   4.000   0.000
 C3   C4 #6      S1 #11     O1       64  37  17   7     0     -95.913     1.408   0.000   1.423   0.000
 C3   C4 #6      S1 #11     N6       64  37  17   8     0     151.306     0.328   0.000   1.423   0.000
 C3   N3 #7      C5 #8      N4       64  66  63  39     0       0.479     0.000   0.000   7.000   0.000
 C3   N3 #7      C5 #8      H1       64  66  63   5     0    -179.311     0.001   0.000   7.000   0.000
 C4   N1 #1      C1 #2      N5       37  38  37  40     0     178.624     0.004   0.000   7.000   0.000
 C4   C3 #5      C2 #4      N4       37  64  63  39     0    -179.921     0.000   0.000   7.000   0.000
 C4   C3 #5      N3 #7      C5       37  64  66  63     0     179.823     0.000   0.000   7.000   0.000
 C4   S1 #11     N6 #13     H4       37  17   8  23     0     129.842     0.839   0.000   1.423   0.000
 C4   S1 #11     N6 #13     H5       37  17   8  23     0      11.948     0.061   0.000   1.423   0.000
 N3   C3 #5      C2 #4      N4       66  64  63  39     0       0.334     0.000   0.000   7.000   0.000
 N3   C3 #5      C4 #6      S1       66  64  37  17     0      -1.327     0.004   0.000   7.000   0.000
 N3   C5 #8      N4 #9      C6       66  63  39   1     0     179.423     0.000   0.000   4.000   0.000
 C5   N4 #9      C6 #14     C7       63  39   1   1     0      99.725    -0.119   0.000  -0.080  -0.056
 C5   N4 #9      C6 #14     O3       63  39   1   6     0     -21.362     0.000   0.000   0.000   0.000
 C5   N4 #9      C6 #14     H6       63  39   1   5     0    -137.422    -0.091   0.000   0.000  -0.113
 N4   C6 #14     C7 #15     C8       39   1   1   1     0     -95.944     0.196   0.000   0.000   0.300
 N4   C6 #14     C7 #15     H7       39   1   1   5     0     147.820     0.155   0.000   0.000   0.278
 N4   C6 #14     C7 #15     H8       39   1   1   5     0      27.451     0.157   0.000   0.000   0.278
 N4   C6 #14     O3 #20     C9       39   1   6   1     0     113.288     0.194   0.000   0.000   0.200
 O1   S1 #11     N6 #13     H4        7  17   8  23     0      20.823     0.180   0.000   1.423   0.000
 O1   S1 #11     N6 #13     H5        7  17   8  23     0     -97.071     1.401   0.000   1.423   0.000
 C6   N4 #9      C5 #8      H1        1  39  63   5     0      -0.780     0.001   0.000   4.000   0.000
 C6   C7 #15     C8 #16     C9        1   1   1   1     5     -29.885     0.565   0.144  -0.547   1.126
 C6   C7 #15     C8 #16     O2        1   1   1   6     0      86.395     1.578  -0.688   1.757   0.477
 C6   C7 #15     C8 #16     H9        1   1   1   5     0    -153.716     0.016   0.639  -0.630   0.264
 C6   O3 #20     C9 #17     C8        1   6   1   1     5      -8.188    -0.564   0.000   0.243  -0.596
 C6   O3 #20     C9 #17     C10       1   6   1   1     0     114.482     1.165  -0.681   0.755   0.755
 C6   O3 #20     C9 #17     H10       1   6   1   5     0    -127.849     0.855   0.571   0.319   0.570
 C7   C6 #14     O3 #20     C9        1   1   6   1     5     -11.273    -0.536   0.000   0.243  -0.596
 C7   C8 #16     C9 #17     C10       1   1   1   1     0     -95.077     0.932   0.103   0.681   0.332
 C7   C8 #16     C9 #17     O3        1   1   1   6     5      24.324     0.035   0.000   0.000   0.054
 C7   C8 #16     C9 #17     H10       1   1   1   5     0     141.581     0.014   0.639  -0.630   0.264
 C7   C8 #16     O2 #19     H13       1   1   6  21     0      70.132     0.255   0.000   0.270   0.237
 C8   C7 #15     C6 #14     O3        1   1   1   6     5      26.083     0.032   0.000   0.000   0.054
 C8   C7 #15     C6 #14     H6        1   1   1   5     0     143.782     0.016   0.639  -0.630   0.264
 C8   C9 #17     C10 #18    O4        1   1   1   6     0      61.493     0.849  -0.688   1.757   0.477
 C8   C9 #17     C10 #18    H12       1   1   1   5     0    -179.134     0.000   0.639  -0.630   0.264
 C8   C9 #17     C10 #18    H11       1   1   1   5     0     -59.064     0.020   0.639  -0.630   0.264
 C9   C8 #16     C7 #15     H7        1   1   1   5     0      86.072    -0.181   0.639  -0.630   0.264
 C9   C8 #16     C7 #15     H8        1   1   1   5     0    -152.977     0.016   0.639  -0.630   0.264
 C9   C8 #16     O2 #19     H13       1   1   6  21     0    -176.979     0.002   0.000   0.270   0.237
 C9   C10 #18    O4 #21     H14       1   1   6  21     0      73.215     0.275   0.000   0.270   0.237
 C9   O3 #20     C6 #14     H6        1   6   1   5     0    -131.289     0.799   0.571   0.319   0.570
 C10  C9 #17     C8 #16     O2        1   1   1   6     0     148.973     0.669  -0.688   1.757   0.477
 C10  C9 #17     C8 #16     H9        1   1   1   5     0      29.041     0.589   0.639  -0.630   0.264
 O2   C8 #16     C7 #15     H7        6   1   1   5     0    -157.648     0.216  -0.654   1.072   0.279
 O2   C8 #16     C7 #15     H8        6   1   1   5     0     -36.697    -0.115  -0.654   1.072   0.279
 O2   C8 #16     C9 #17     O3        6   1   1   6     0     -91.626     2.115   0.408   1.397   0.961
 O2   C8 #16     C9 #17     H10       6   1   1   5     0      25.631    -0.250  -0.654   1.072   0.279
 O3   C6 #14     C7 #15     H7        6   1   1   5     0     -90.154     0.886  -0.654   1.072   0.279
 O3   C6 #14     C7 #15     H8        6   1   1   5     0     149.478     0.375  -0.654   1.072   0.279
 O3   C9 #17     C8 #16     H9        6   1   1   5     0     148.442     0.396  -0.654   1.072   0.279
 O3   C9 #17     C10 #18    O4        6   1   1   6     0     -57.232     1.307   0.408   1.397   0.961
 O3   C9 #17     C10 #18    H12       6   1   1   5     0      62.142     0.359  -0.654   1.072   0.279
 O3   C9 #17     C10 #18    H11       6   1   1   5     0    -177.788     0.002  -0.654   1.072   0.279
 O4   C10 #18    C9 #17     H10       6   1   1   5     0    -173.954     0.017  -0.654   1.072   0.279
 H6   C6 #14     C7 #15     H7        5   1   1   5     0      27.545     0.149   0.284  -1.386   0.314
 H6   C6 #14     C7 #15     H8        5   1   1   5     0     -92.823    -1.068   0.284  -1.386   0.314
 H7   C7 #15     C8 #16     H9        5   1   1   5     0     -37.758    -0.170   0.284  -1.386   0.314
 H8   C7 #15     C8 #16     H9        5   1   1   5     0      83.192    -1.105   0.284  -1.386   0.314
 H9   C8 #16     C9 #17     H10       5   1   1   5     0     -94.301    -1.055   0.284  -1.386   0.314
 H9   C8 #16     O2 #19     H13       5   1   6  21     0     -53.551     0.306   0.596  -0.276   0.346
 H10  C9 #17     C10 #18    H12       5   1   1   5     0     -54.580    -0.690   0.284  -1.386   0.314
 H10  C9 #17     C10 #18    H11       5   1   1   5     0      65.490    -0.940   0.284  -1.386   0.314
 H12  C10 #18    O4 #21     H14       5   1   6  21     0     -47.959     0.379   0.596  -0.276   0.346
 H14  O4 #21     C10 #18    H11      21   6   1   5     0    -164.782     0.044   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    17.7032


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -34.681    22.636    59.003   -36.367   -67.909    10.592

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       2.665    3.792    5.569   -1.777   -5.995  3.995  0.065 
 C3 #5      C1 #2       2.698    5.513    7.829   -2.316   14.827  4.193  0.068 
 C4 #6      N2 #3       2.785    2.419    3.762   -1.343  -18.630  3.995  0.065 
 N3 #7      N1 #1       3.731   -0.071    0.060   -0.131   23.084  3.680  0.072 
 N3 #7      C1 #2       4.048   -0.061    0.047   -0.108  -32.983  3.955  0.063 
 N3 #7      N2 #3       3.570   -0.070    0.105   -0.175   22.052  3.680  0.072 
 C5 #8      N1 #1       4.455   -0.048    0.016   -0.064   -1.668  3.995  0.065 
 C5 #8      C1 #2       4.384   -0.063    0.038   -0.101    1.968  4.193  0.068 
 C5 #8      N2 #3       3.515    0.018    0.319   -0.301   -1.446  3.995  0.065 
 C5 #8      C4 #6       3.513    0.157    0.585   -0.428    0.954  4.193  0.068 
 N4 #9      N1 #1       4.016   -0.067    0.044   -0.111   -2.410  3.869  0.071 
 N4 #9      C1 #2       3.557    0.047    0.391   -0.345    2.366  4.095  0.069 
 N4 #9      C4 #6       3.472    0.116    0.519   -0.403    1.259  4.095  0.069 
 N5 #10     C2 #4       3.500    0.062    0.416   -0.354   -6.655  4.055  0.068 
 N5 #10     C3 #5       4.077   -0.068    0.063   -0.131  -16.454  4.055  0.068 
 N5 #10     C4 #6       3.559    0.023    0.341   -0.317  -23.226  4.055  0.068 
 S1 #11     C1 #2       3.944   -0.102    0.321   -0.422   22.360  4.225  0.135 
 S1 #11     N2 #3       4.571   -0.088    0.025   -0.113  -20.293  4.035  0.128 
 S1 #11     C2 #4       4.026   -0.121    0.248   -0.369    3.207  4.225  0.135 
 S1 #11     N3 #7       3.353    0.276    1.045   -0.769  -20.606  3.997  0.123 
 S1 #11     C5 #8       4.610   -0.109    0.043   -0.152    1.295  4.225  0.135 
 S1 #11     N4 #9       4.971   -0.068    0.012   -0.080    1.568  4.130  0.136 
 O1 #12     N1 #1       3.331   -0.043    0.208   -0.251   22.834  3.624  0.072 
 O1 #12     C3 #5       3.526   -0.016    0.225   -0.241   -7.912  3.916  0.061 
 O1 #12     N3 #7       4.013   -0.052    0.015   -0.067   23.102  3.559  0.074 
 N6 #13     N1 #1       2.703    2.722    4.206   -1.484   43.860  3.895  0.070 
 N6 #13     C1 #2       4.001   -0.067    0.099   -0.166  -46.158  4.115  0.069 
 N6 #13     C3 #5       3.853   -0.054    0.158   -0.213  -11.337  4.115  0.069 
 C6 #14     C1 #2       4.337   -0.059    0.030   -0.088   29.192  4.075  0.067 
 C6 #14     N2 #3       3.017    0.556    1.217   -0.661  -24.657  3.843  0.069 
 C6 #14     C3 #5       3.597    0.012    0.312   -0.300    8.309  4.075  0.067 
 C6 #14     N3 #7       3.634   -0.062    0.117   -0.179  -20.470  3.795  0.067 
 C7 #15     N2 #3       3.542   -0.043    0.192   -0.235    0.000  3.843  0.069 
 C7 #15     C2 #4       3.286    0.345    0.883   -0.539    0.000  4.075  0.067 
 C7 #15     C3 #5       4.395   -0.056    0.025   -0.081    0.000  4.075  0.067 
 C7 #15     C5 #8       3.477    0.092    0.466   -0.374    0.000  4.075  0.067 
 C8 #16     C2 #4       4.300   -0.060    0.033   -0.093    2.253  4.075  0.067 
 C8 #16     C5 #8       3.695   -0.026    0.226   -0.252    0.906  4.075  0.067 
 C8 #16     N4 #9       3.213    0.324    0.868   -0.544    1.017  3.961  0.070 
 C9 #17     C2 #4       4.619   -0.045    0.013   -0.058    2.099  4.075  0.067 
 C9 #17     C5 #8       3.609    0.007    0.300   -0.293    0.927  4.075  0.067 
 C9 #17     N4 #9       3.313    0.169    0.616   -0.447    0.987  3.961  0.070 
 C10 #18    N4 #9       4.595   -0.043    0.010   -0.053    0.953  3.961  0.070 
 C10 #18    C6 #14      3.367    0.087    0.462   -0.375   10.929  3.938  0.068 
 C10 #18    C7 #15      3.278    0.183    0.630   -0.447    0.000  3.938  0.068 
 O2 #19     C2 #4       4.228   -0.054    0.025   -0.078   -5.563  3.936  0.063 
 O2 #19     C5 #8       3.263    0.186    0.609   -0.424   -2.488  3.936  0.063 
 O2 #19     N4 #9       3.224    0.114    0.519   -0.405   -3.283  3.799  0.070 
 O2 #19     C6 #14      3.019    0.399    0.975   -0.576  -29.559  3.771  0.068 
 O2 #19     C10 #18     3.721   -0.068    0.080   -0.148  -12.575  3.771  0.068 
 O3 #20     C2 #4       3.651   -0.044    0.161   -0.204   -3.971  3.936  0.063 
 O3 #20     C3 #5       4.486   -0.042    0.011   -0.053   -9.314  3.936  0.063 
 O3 #20     N3 #7       4.115   -0.048    0.012   -0.060   25.239  3.590  0.074 
 O3 #20     C5 #8       2.833    1.624    2.675   -1.051   -1.766  3.936  0.063 
 O3 #20     O2 #19      3.118    0.030    0.390   -0.360   29.934  3.558  0.076 
 O4 #21     C6 #14      3.318    0.018    0.331   -0.312  -35.904  3.771  0.068 
 O4 #21     C7 #15      3.120    0.211    0.677   -0.466    0.000  3.771  0.068 
 O4 #21     C8 #16      3.003    0.436    1.031   -0.595  -15.532  3.771  0.068 
 O4 #21     O3 #20      2.819    0.534    1.225   -0.691   33.057  3.558  0.076 
 H1 #22     C2 #4       3.240    0.033    0.170   -0.137    1.197  3.793  0.025 
 H1 #22     C3 #5       3.192    0.051    0.202   -0.151    2.618  3.793  0.025 
 H1 #22     C6 #14      2.859    0.188    0.439   -0.250    6.879  3.599  0.028 
 H1 #22     C7 #15      3.719   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H1 #22     C8 #16      3.510   -0.028    0.039   -0.066    3.918  3.599  0.028 
 H1 #22     C9 #17      3.148    0.013    0.147   -0.134    4.361  3.599  0.028 
 H1 #22     O2 #19      3.019   -0.015    0.118   -0.132  -11.037  3.325  0.035 
 H1 #22     O3 #20      2.615    0.278    0.614   -0.335  -10.468  3.325  0.035 
 H2 #23     N2 #3       2.388   -0.015    0.039   -0.053  -23.169  2.540  0.018 
 H2 #23     C2 #4       3.700   -0.026    0.011   -0.036    3.733  3.403  0.031 
 H3 #24     N1 #1       2.383   -0.014    0.040   -0.054  -25.391  2.540  0.018 
 H4 #25     C4 #6       3.348   -0.031    0.039   -0.070    9.868  3.403  0.031 
 H5 #26     N1 #1       2.053    0.088    0.229   -0.142  -35.238  2.540  0.018 
 H5 #26     C1 #2       3.248   -0.028    0.057   -0.085   26.101  3.403  0.031 
 H5 #26     C4 #6       2.422    0.924    1.489   -0.564   13.568  3.403  0.031 
 H6 #27     N2 #3       2.777    0.170    0.432   -0.261    0.000  3.450  0.032 
 H6 #27     C2 #4       2.662    0.846    1.330   -0.484    0.000  3.793  0.025 
 H6 #27     C3 #5       3.912   -0.024    0.017   -0.040    0.000  3.793  0.025 
 H6 #27     C5 #8       3.277    0.021    0.149   -0.127    0.000  3.793  0.025 
 H6 #27     C8 #16      3.274   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H6 #27     C9 #17      3.141    0.015    0.151   -0.136    0.000  3.599  0.028 
 H6 #27     C10 #18     3.801   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H6 #27     O4 #21      3.384   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H7 #28     C2 #4       4.012   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H7 #28     N4 #9       3.355   -0.018    0.077   -0.095    0.000  3.633  0.028 
 H7 #28     C9 #17      2.845    0.204    0.462   -0.258    0.000  3.599  0.028 
 H7 #28     C10 #18     3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H7 #28     O2 #19      3.306   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H7 #28     O3 #20      2.893    0.022    0.197   -0.175    0.000  3.325  0.035 
 H7 #28     O4 #21      2.606    0.294    0.637   -0.343    0.000  3.325  0.035 
 H7 #28     H6 #27      2.328    0.179    0.389   -0.209    0.000  2.970  0.022 
 H8 #29     N2 #3       3.150   -0.016    0.100   -0.116    0.000  3.450  0.032 
 H8 #29     C2 #4       3.024    0.155    0.368   -0.214    0.000  3.793  0.025 
 H8 #29     C5 #8       3.595   -0.021    0.048   -0.070    0.000  3.793  0.025 
 H8 #29     N4 #9       2.621    0.715    1.183   -0.468    0.000  3.633  0.028 
 H8 #29     C9 #17      3.352   -0.021    0.069   -0.089    0.000  3.599  0.028 
 H8 #29     O2 #19      2.543    0.422    0.823   -0.401    0.000  3.325  0.035 
 H8 #29     O3 #20      3.321   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H8 #29     H6 #27      2.772   -0.016    0.051   -0.068    0.000  2.970  0.022 
 H9 #30     C6 #14      3.334   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H9 #30     C10 #18     2.670    0.503    0.891   -0.388    0.000  3.599  0.028 
 H9 #30     O3 #20      3.316   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H9 #30     O4 #21      3.023   -0.015    0.116   -0.131    0.000  3.325  0.035 
 H9 #30     H7 #28      2.407    0.101    0.270   -0.169    0.000  2.970  0.022 
 H9 #30     H8 #29      2.736   -0.013    0.060   -0.074    0.000  2.970  0.022 
 H10 #31    C5 #8       3.617   -0.022    0.045   -0.067    0.000  3.793  0.025 
 H10 #31    N4 #9       3.732   -0.027    0.020   -0.048    0.000  3.633  0.028 
 H10 #31    C6 #14      3.119    0.021    0.164   -0.142    0.000  3.599  0.028 
 H10 #31    C7 #15      3.283   -0.014    0.089   -0.102    0.000  3.599  0.028 
 H10 #31    O2 #19      2.474    0.608    1.086   -0.478    0.000  3.325  0.035 
 H10 #31    O4 #21      3.371   -0.035    0.030   -0.064    0.000  3.325  0.035 
 H10 #31    H1 #22      2.868   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H10 #31    H9 #30      2.788   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H12 #32    C8 #16      3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H12 #32    O3 #20      2.690    0.171    0.451   -0.279    0.000  3.325  0.035 
 H12 #32    H10 #31     2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H13 #33    C6 #14      3.562   -0.027    0.011   -0.038   19.696  3.276  0.033 
 H13 #33    C7 #15      2.629    0.186    0.462   -0.276    0.000  3.276  0.033 
 H13 #33    C9 #17      3.257   -0.033    0.036   -0.069    8.435  3.276  0.033 
 H13 #33    H8 #29      2.414    0.018    0.126   -0.109    0.000  2.792  0.021 
 H13 #33    H9 #30      2.247    0.113    0.286   -0.173    0.000  2.792  0.021 
 H14 #34    C6 #14      3.048   -0.024    0.082   -0.106   22.965  3.276  0.033 
 H14 #34    C7 #15      3.265   -0.033    0.034   -0.068    0.000  3.276  0.033 
 H14 #34    C8 #16      3.437   -0.030    0.018   -0.048   10.665  3.276  0.033 
 H14 #34    C9 #17      2.684    0.126    0.368   -0.242   10.204  3.276  0.033 
 H14 #34    O3 #20      2.539   -0.018    0.013   -0.031  -28.728  2.469  0.019 
 H14 #34    H6 #27      2.873   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H14 #34    H7 #28      2.800   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H14 #34    H12 #32     2.178    0.189    0.400   -0.211    0.000  2.792  0.021 
 H11 #35    C7 #15      3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H11 #35    C8 #16      2.815    0.241    0.517   -0.276    0.000  3.599  0.028 
 H11 #35    O3 #20      3.373   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H11 #35    H9 #30      2.525    0.033    0.157   -0.124    0.000  2.970  0.022 
 H11 #35    H10 #31     2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H11 #35    H14 #34     2.826   -0.021    0.018   -0.039    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VICKIB

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  0 PI electrons
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    S1 #2        74    O1 #3         7    O2 #4         7
 C1 #5         3    C2 #6         1    C3 #7         3    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C10 #14       1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     S1 #2       =S=O   O1 #3       O=S=   O2 #4       O=CR
 C1 #5       CS=O   C2 #6       CR     C3 #7       C=OR   C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C10 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.209    S1 #2      0.181    O1 #3     -0.500    O2 #4     -0.570
 C1 #5      0.467    C2 #6      0.122    C3 #7      0.448    C4 #8      0.061
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    S1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     40.26154
 
 Bond Stretching          4.63859
 Angle Bending           23.30911
 Out-of-Plane Bending     0.11506
 Stretch-Bend            -1.14450
 Bond Torsion
     Rotatable Bonds      2.47199
     Ring Bonds           1.51251
     Total Torsion        3.98450
 Nonbonded
     vdW Repulsion       57.89898
     vdW Attraction     -36.67429
     Net vdW             21.22470
 Electrostatic          -11.86591
 
     RMS gradient =  2.37E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #5         12    3     0      1.715    1.715    0.000     0.000     3.449
 S1 #2      O1 #3         74    7     0      1.490    1.490    0.000     0.000     9.129
 S1 #2      C1 #5         74    3     0      1.640    1.639    0.001     0.001     5.204
 O2 #4      C3 #7          7    3     0      1.221    1.222   -0.001     0.002    12.950
 C1 #5      C2 #6          3    1     0      1.511    1.492    0.019     0.103     4.190
 C2 #6      C3 #7          1    3     0      1.526    1.492    0.034     0.323     4.190
 C2 #6      C7 #11         1    1     0      1.559    1.508    0.051     0.733     4.258
 C2 #6      C8 #12         1    1     0      1.562    1.508    0.054     0.810     4.258
 C3 #7      C4 #8          3    1     0      1.515    1.492    0.023     0.157     4.190
 C4 #8      C5 #9          1    1     0      1.547    1.508    0.039     0.436     4.258
 C4 #8      H1 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #8      H2 #16         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #9      C6 #10         1    1     0      1.545    1.508    0.037     0.384     4.258
 C5 #9      C8 #12         1    1     0      1.556    1.508    0.048     0.631     4.258
 C5 #9      H3 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     C7 #11         1    1     0      1.544    1.508    0.036     0.370     4.258
 C6 #10     H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #10     H5 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #11     H6 #20         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #11     H7 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #12     C9 #13         1    1     0      1.543    1.508    0.035     0.342     4.258
 C8 #12     C10 #14        1    1     0      1.542    1.508    0.034     0.324     4.258
 C9 #13     H8 #22         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     H9 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #13     H10 #24        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #14    H11 #25        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C10 #14    H12 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #14    H13 #27        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     4.6386


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #2      C1     7   74    3    0     115.673    113.010      2.663      0.207      1.357
 CL1  C1 #5      S1    12    3   74    0     118.260    116.502      1.758      0.074      1.110
 CL1  C1 #5      C2    12    3    1    0     119.286    113.972      5.314      0.600      1.007
 S1   C1 #5      C2    74    3    1    0     122.420    116.851      5.569      0.660      1.010
 C1   C2 #6      C3     3    1    3    0     115.296    111.746      3.550      0.262      0.974
 C1   C2 #6      C7     3    1    1    0     117.691    107.517     10.174      1.638      0.777
 C1   C2 #6      C8     3    1    1    0     116.821    107.517      9.304      1.379      0.777
 C3   C2 #6      C7     3    1    1    0     101.330    107.517     -6.187      0.680      0.777
 C3   C2 #6      C8     3    1    1    0     100.193    107.517     -7.324      0.961      0.777
 C7   C2 #6      C8     1    1    1    0     102.858    109.608     -6.750      0.890      0.851
 O2   C3 #7      C2     7    3    1    0     125.626    124.410      1.216      0.030      0.938
 O2   C3 #7      C4     7    3    1    0     124.679    124.410      0.269      0.001      0.938
 C2   C3 #7      C4     1    3    1    0     109.605    118.016     -8.411      1.890      1.151
 C3   C4 #8      C5     3    1    1    0      98.449    107.517     -9.068      1.489      0.777
 C3   C4 #8      H1     3    1    5    0     111.106    108.385      2.721      0.103      0.650
 C3   C4 #8      H2     3    1    5    0     110.549    108.385      2.164      0.066      0.650
 C5   C4 #8      H1     1    1    5    0     112.691    110.549      2.142      0.063      0.636
 C5   C4 #8      H2     1    1    5    0     112.700    110.549      2.151      0.064      0.636
 H1   C4 #8      H2     5    1    5    0     110.785    108.836      1.949      0.042      0.516
 C4   C5 #9      C6     1    1    1    0     107.166    109.608     -2.442      0.113      0.851
 C4   C5 #9      C8     1    1    1    0     104.055    109.608     -5.553      0.598      0.851
 C4   C5 #9      H3     1    1    5    0     112.930    110.549      2.381      0.078      0.636
 C6   C5 #9      C8     1    1    1    0     103.288    109.608     -6.320      0.778      0.851
 C6   C5 #9      H3     1    1    5    0     113.027    110.549      2.478      0.084      0.636
 C8   C5 #9      H3     1    1    5    0     115.421    110.549      4.872      0.320      0.636
 C5   C6 #10     C7     1    1    1    0     103.055    109.608     -6.553      0.838      0.851
 C5   C6 #10     H4     1    1    5    0     112.587    110.549      2.038      0.057      0.636
 C5   C6 #10     H5     1    1    5    0     111.381    110.549      0.832      0.010      0.636
 C7   C6 #10     H4     1    1    5    0     111.712    110.549      1.163      0.019      0.636
 C7   C6 #10     H5     1    1    5    0     110.785    110.549      0.236      0.001      0.636
 H4   C6 #10     H5     5    1    5    0     107.369    108.836     -1.467      0.025      0.516
 C2   C7 #11     C6     1    1    1    0     103.565    109.608     -6.043      0.710      0.851
 C2   C7 #11     H6     1    1    5    0     112.081    110.549      1.532      0.032      0.636
 C2   C7 #11     H7     1    1    5    0     113.692    110.549      3.143      0.135      0.636
 C6   C7 #11     H6     1    1    5    0     110.806    110.549      0.257      0.001      0.636
 C6   C7 #11     H7     1    1    5    0     109.511    110.549     -1.038      0.015      0.636
 H6   C7 #11     H7     5    1    5    0     107.194    108.836     -1.642      0.031      0.516
 C2   C8 #12     C5     1    1    1    0      92.869    109.608    -16.739      5.838      0.851
 C2   C8 #12     C9     1    1    1    0     116.484    109.608      6.876      0.840      0.851
 C2   C8 #12     C10    1    1    1    0     114.591    109.608      4.983      0.447      0.851
 C5   C8 #12     C9     1    1    1    0     112.527    109.608      2.919      0.156      0.851
 C5   C8 #12     C10    1    1    1    0     113.740    109.608      4.132      0.309      0.851
 C9   C8 #12     C10    1    1    1    0     106.500    109.608     -3.108      0.184      0.851
 C8   C9 #13     H8     1    1    5    0     113.930    110.549      3.381      0.156      0.636
 C8   C9 #13     H9     1    1    5    0     110.256    110.549     -0.293      0.001      0.636
 C8   C9 #13     H10    1    1    5    0     111.101    110.549      0.552      0.004      0.636
 H8   C9 #13     H9     5    1    5    0     107.304    108.836     -1.532      0.027      0.516
 H8   C9 #13     H10    5    1    5    0     106.778    108.836     -2.058      0.049      0.516
 H9   C9 #13     H10    5    1    5    0     107.155    108.836     -1.681      0.032      0.516
 C8   C10 #14    H11    1    1    5    0     114.431    110.549      3.882      0.204      0.636
 C8   C10 #14    H12    1    1    5    0     110.610    110.549      0.061      0.000      0.636
 C8   C10 #14    H13    1    1    5    0     110.346    110.549     -0.203      0.001      0.636
 H11  C10 #14    H12    5    1    5    0     106.509    108.836     -2.327      0.062      0.516
 H11  C10 #14    H13    5    1    5    0     106.954    108.836     -1.882      0.041      0.516
 H12  C10 #14    H13    5    1    5    0     107.682    108.836     -1.154      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =    23.3091


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #2      C1     7   74    3    0     115.673      2.663      0.000     -0.001      0.300
 C1   S1 #2      O1     3   74    7    0     115.673      2.663      0.001      0.002      0.300
 CL1  C1 #5      S1    12    3   74    0     118.260      1.758      0.000      0.001      0.500
 S1   C1 #5      CL1   74    3   12    0     118.260      1.758      0.001      0.003      0.500
 CL1  C1 #5      C2    12    3    1    0     119.286      5.314      0.000      0.003      0.500
 C2   C1 #5      CL1    1    3   12    0     119.286      5.314      0.019      0.075      0.300
 S1   C1 #5      C2    74    3    1    0     122.420      5.569      0.001      0.008      0.500
 C2   C1 #5      S1     1    3   74    0     122.420      5.569      0.019      0.079      0.300
 C1   C2 #6      C3     3    1    3    0     115.296      3.550      0.019      0.050      0.300
 C3   C2 #6      C1     3    1    3    0     115.296      3.550      0.034      0.090      0.300
 C1   C2 #6      C7     3    1    1    0     117.691     10.174      0.019      0.044      0.092
 C7   C2 #6      C1     1    1    3    0     117.691     10.174      0.051      0.278      0.211
 C1   C2 #6      C8     3    1    1    0     116.821      9.304      0.019      0.040      0.092
 C8   C2 #6      C1     1    1    3    0     116.821      9.304      0.054      0.268      0.211
 C3   C2 #6      C7     3    1    1    0     101.330     -6.187      0.034     -0.048      0.092
 C7   C2 #6      C3     1    1    3    0     101.330     -6.187      0.051     -0.169      0.211
 C3   C2 #6      C8     3    1    1    0     100.193     -7.324      0.034     -0.057      0.092
 C8   C2 #6      C3     1    1    3    0     100.193     -7.324      0.054     -0.211      0.211
 C7   C2 #6      C8     1    1    1    0     102.858     -6.750      0.051     -0.180      0.206
 C8   C2 #6      C7     1    1    1    0     102.858     -6.750      0.054     -0.189      0.206
 O2   C3 #7      C2     7    3    1    0     125.626      1.216     -0.001     -0.004      0.856
 C2   C3 #7      O2     1    3    7    0     125.626      1.216      0.034      0.016      0.154
 O2   C3 #7      C4     7    3    1    0     124.679      0.269     -0.001     -0.001      0.856
 C4   C3 #7      O2     1    3    7    0     124.679      0.269      0.023      0.002      0.154
 C2   C3 #7      C4     1    3    1    0     109.605     -8.411      0.034     -0.256      0.358
 C4   C3 #7      C2     1    3    1    0     109.605     -8.411      0.023     -0.177      0.358
 C3   C4 #8      C5     3    1    1    0      98.449     -9.068      0.023     -0.049      0.092
 C5   C4 #8      C3     1    1    3    0      98.449     -9.068      0.039     -0.188      0.211
 C3   C4 #8      H1     3    1    5    0     111.106      2.721      0.023      0.025      0.157
 H1   C4 #8      C3     5    1    3    0     111.106      2.721      0.000      0.000      0.115
 C3   C4 #8      H2     3    1    5    0     110.549      2.164      0.023      0.020      0.157
 H2   C4 #8      C3     5    1    3    0     110.549      2.164     -0.001     -0.001      0.115
 C5   C4 #8      H1     1    1    5    0     112.691      2.142      0.039      0.048      0.227
 H1   C4 #8      C5     5    1    1    0     112.691      2.142      0.000      0.000      0.070
 C5   C4 #8      H2     1    1    5    0     112.700      2.151      0.039      0.048      0.227
 H2   C4 #8      C5     5    1    1    0     112.700      2.151     -0.001      0.000      0.070
 H1   C4 #8      H2     5    1    5    0     110.785      1.949      0.000      0.000      0.115
 H2   C4 #8      H1     5    1    5    0     110.785      1.949     -0.001     -0.001      0.115
 C4   C5 #9      C6     1    1    1    0     107.166     -2.442      0.039     -0.050      0.206
 C6   C5 #9      C4     1    1    1    0     107.166     -2.442      0.037     -0.046      0.206
 C4   C5 #9      C8     1    1    1    0     104.055     -5.553      0.039     -0.113      0.206
 C8   C5 #9      C4     1    1    1    0     104.055     -5.553      0.048     -0.137      0.206
 C4   C5 #9      H3     1    1    5    0     112.930      2.381      0.039      0.053      0.227
 H3   C5 #9      C4     5    1    1    0     112.930      2.381      0.000      0.000      0.070
 C6   C5 #9      C8     1    1    1    0     103.288     -6.320      0.037     -0.120      0.206
 C8   C5 #9      C6     1    1    1    0     103.288     -6.320      0.048     -0.156      0.206
 C6   C5 #9      H3     1    1    5    0     113.027      2.478      0.037      0.052      0.227
 H3   C5 #9      C6     5    1    1    0     113.027      2.478      0.000      0.000      0.070
 C8   C5 #9      H3     1    1    5    0     115.421      4.872      0.048      0.132      0.227
 H3   C5 #9      C8     5    1    1    0     115.421      4.872      0.000      0.000      0.070
 C5   C6 #10     C7     1    1    1    0     103.055     -6.553      0.037     -0.124      0.206
 C7   C6 #10     C5     1    1    1    0     103.055     -6.553      0.036     -0.122      0.206
 C5   C6 #10     H4     1    1    5    0     112.587      2.038      0.037      0.043      0.227
 H4   C6 #10     C5     5    1    1    0     112.587      2.038      0.002      0.001      0.070
 C5   C6 #10     H5     1    1    5    0     111.381      0.832      0.037      0.017      0.227
 H5   C6 #10     C5     5    1    1    0     111.381      0.832      0.002      0.000      0.070
 C7   C6 #10     H4     1    1    5    0     111.712      1.163      0.036      0.024      0.227
 H4   C6 #10     C7     5    1    1    0     111.712      1.163      0.002      0.000      0.070
 C7   C6 #10     H5     1    1    5    0     110.785      0.236      0.036      0.005      0.227
 H5   C6 #10     C7     5    1    1    0     110.785      0.236      0.002      0.000      0.070
 H4   C6 #10     H5     5    1    5    0     107.369     -1.467      0.002     -0.001      0.115
 H5   C6 #10     H4     5    1    5    0     107.369     -1.467      0.002     -0.001      0.115
 C2   C7 #11     C6     1    1    1    0     103.565     -6.043      0.051     -0.161      0.206
 C6   C7 #11     C2     1    1    1    0     103.565     -6.043      0.036     -0.113      0.206
 C2   C7 #11     H6     1    1    5    0     112.081      1.532      0.051      0.045      0.227
 H6   C7 #11     C2     5    1    1    0     112.081      1.532      0.004      0.001      0.070
 C2   C7 #11     H7     1    1    5    0     113.692      3.143      0.051      0.092      0.227
 H7   C7 #11     C2     5    1    1    0     113.692      3.143      0.001      0.001      0.070
 C6   C7 #11     H6     1    1    5    0     110.806      0.257      0.036      0.005      0.227
 H6   C7 #11     C6     5    1    1    0     110.806      0.257      0.004      0.000      0.070
 C6   C7 #11     H7     1    1    5    0     109.511     -1.038      0.036     -0.021      0.227
 H7   C7 #11     C6     5    1    1    0     109.511     -1.038      0.001      0.000      0.070
 H6   C7 #11     H7     5    1    5    0     107.194     -1.642      0.004     -0.002      0.115
 H7   C7 #11     H6     5    1    5    0     107.194     -1.642      0.001     -0.001      0.115
 C2   C8 #12     C5     1    1    1    0      92.869    -16.739      0.054     -0.470      0.206
 C5   C8 #12     C2     1    1    1    0      92.869    -16.739      0.048     -0.412      0.206
 C2   C8 #12     C9     1    1    1    0     116.484      6.876      0.054      0.193      0.206
 C9   C8 #12     C2     1    1    1    0     116.484      6.876      0.035      0.123      0.206
 C2   C8 #12     C10    1    1    1    0     114.591      4.983      0.054      0.140      0.206
 C10  C8 #12     C2     1    1    1    0     114.591      4.983      0.034      0.087      0.206
 C5   C8 #12     C9     1    1    1    0     112.527      2.919      0.048      0.072      0.206
 C9   C8 #12     C5     1    1    1    0     112.527      2.919      0.035      0.052      0.206
 C5   C8 #12     C10    1    1    1    0     113.740      4.132      0.048      0.102      0.206
 C10  C8 #12     C5     1    1    1    0     113.740      4.132      0.034      0.072      0.206
 C9   C8 #12     C10    1    1    1    0     106.500     -3.108      0.035     -0.056      0.206
 C10  C8 #12     C9     1    1    1    0     106.500     -3.108      0.034     -0.054      0.206
 C8   C9 #13     H8     1    1    5    0     113.930      3.381      0.035      0.067      0.227
 H8   C9 #13     C8     5    1    1    0     113.930      3.381      0.000      0.000      0.070
 C8   C9 #13     H9     1    1    5    0     110.256     -0.293      0.035     -0.006      0.227
 H9   C9 #13     C8     5    1    1    0     110.256     -0.293      0.003      0.000      0.070
 C8   C9 #13     H10    1    1    5    0     111.101      0.552      0.035      0.011      0.227
 H10  C9 #13     C8     5    1    1    0     111.101      0.552      0.003      0.000      0.070
 H8   C9 #13     H9     5    1    5    0     107.304     -1.532      0.000      0.000      0.115
 H9   C9 #13     H8     5    1    5    0     107.304     -1.532      0.003     -0.001      0.115
 H8   C9 #13     H10    5    1    5    0     106.778     -2.058      0.000      0.000      0.115
 H10  C9 #13     H8     5    1    5    0     106.778     -2.058      0.003     -0.002      0.115
 H9   C9 #13     H10    5    1    5    0     107.155     -1.681      0.003     -0.002      0.115
 H10  C9 #13     H9     5    1    5    0     107.155     -1.681      0.003     -0.001      0.115
 C8   C10 #14    H11    1    1    5    0     114.431      3.882      0.034      0.074      0.227
 H11  C10 #14    C8     5    1    1    0     114.431      3.882     -0.001     -0.001      0.070
 C8   C10 #14    H12    1    1    5    0     110.610      0.061      0.034      0.001      0.227
 H12  C10 #14    C8     5    1    1    0     110.610      0.061      0.003      0.000      0.070
 C8   C10 #14    H13    1    1    5    0     110.346     -0.203      0.034     -0.004      0.227
 H13  C10 #14    C8     5    1    1    0     110.346     -0.203      0.003      0.000      0.070
 H11  C10 #14    H12    5    1    5    0     106.509     -2.327     -0.001      0.001      0.115
 H12  C10 #14    H11    5    1    5    0     106.509     -2.327      0.003     -0.002      0.115
 H11  C10 #14    H13    5    1    5    0     106.954     -1.882     -0.001      0.000      0.115
 H13  C10 #14    H11    5    1    5    0     106.954     -1.882      0.003     -0.002      0.115
 H12  C10 #14    H13    5    1    5    0     107.682     -1.154      0.003     -0.001      0.115
 H13  C10 #14    H12    5    1    5    0     107.682     -1.154      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1445


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 CL1  C1   S1   C2 #6         12  3 74  1        -1.839       0.010      0.130
 CL1  C1   C2   S1 #2         12  3  1 74         1.857       0.010      0.130
 S1   C1   C2   CL1 #1        74  3  1 12        -1.919       0.010      0.130
 O2   C3   C2   C4 #8          7  3  1  1         3.126       0.031      0.146
 O2   C3   C4   C2 #6          7  3  1  1        -3.089       0.031      0.146
 C2   C3   C4   O2 #4          1  3  1  7         2.697       0.023      0.146

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1151


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #5      S1 #2      O1       12   3  74   7     0      -0.310     0.001   0.000  19.000   0.000
 CL1  C1 #5      C2 #6      C3       12   3   1   3     0      45.977     0.245   0.000   0.400   0.300
 CL1  C1 #5      C2 #6      C7       12   3   1   1     0     165.543     0.066   0.000   0.400   0.300
 CL1  C1 #5      C2 #6      C8       12   3   1   1     0     -71.299     0.384   0.000   0.400   0.300
 S1   C1 #5      C2 #6      C3       74   3   1   3     0    -136.224     0.441   0.000   0.400   0.300
 S1   C1 #5      C2 #6      C7       74   3   1   1     0     -16.657     0.279   0.000   0.400   0.300
 S1   C1 #5      C2 #6      C8       74   3   1   1     0     106.501     0.632   0.000   0.400   0.300
 O1   S1 #2      C1 #5      C2        7  74   3   1     0    -178.131     0.021   0.000  19.349   0.000
 O2   C3 #7      C2 #6      C1        7   3   1   3     0      25.915     0.319   0.000   0.400   0.400
 O2   C3 #7      C2 #6      C7        7   3   1   1     0    -102.321     0.717   0.825   0.139   0.325
 O2   C3 #7      C2 #6      C8        7   3   1   1     0     152.217     0.221   0.825   0.139   0.325
 O2   C3 #7      C4 #8      C5        7   3   1   1     0     172.592     0.018   0.825   0.139   0.325
 O2   C3 #7      C4 #8      H1        7   3   1   5     0      54.208    -0.397   0.659  -1.407   0.308
 O2   C3 #7      C4 #8      H2        7   3   1   5     0     -69.222    -0.766   0.659  -1.407   0.308
 C1   C2 #6      C3 #7      C4        3   1   3   1     0    -157.403     0.171   0.000   0.000   0.550
 C1   C2 #6      C7 #11     C6        3   1   1   1     0     163.496     0.014   0.066  -0.156   0.143
 C1   C2 #6      C7 #11     H6        3   1   1   5     0     -77.019    -0.102  -0.256   0.058   0.000
 C1   C2 #6      C7 #11     H7        3   1   1   5     0      44.741    -0.190  -0.256   0.058   0.000
 C1   C2 #6      C8 #12     C5        3   1   1   1     0     176.240     0.001   0.066  -0.156   0.143
 C1   C2 #6      C8 #12     C9        3   1   1   1     0      59.269    -0.065   0.066  -0.156   0.143
 C1   C2 #6      C8 #12     C10       3   1   1   1     0     -65.970    -0.080   0.066  -0.156   0.143
 C2   C3 #7      C4 #8      C5        1   3   1   1     5      -4.128     0.000   0.000   0.000   0.000
 C2   C3 #7      C4 #8      H1        1   3   1   5     0    -122.513     0.572  -0.073   0.085   0.531
 C2   C3 #7      C4 #8      H2        1   3   1   5     0     114.058     0.568  -0.073   0.085   0.531
 C2   C7 #11     C6 #10     C5        1   1   1   1     5       1.547     1.268   0.144  -0.547   1.126
 C2   C7 #11     C6 #10     H4        1   1   1   5     0     122.660    -0.037   0.639  -0.630   0.264
 C2   C7 #11     C6 #10     H5        1   1   1   5     0    -117.682    -0.060   0.639  -0.630   0.264
 C2   C8 #12     C5 #9      C4        1   1   1   1     5     -57.025    -0.267   0.144  -0.547   1.126
 C2   C8 #12     C5 #9      C6        1   1   1   1     5      54.798    -0.231   0.144  -0.547   1.126
 C2   C8 #12     C5 #9      H3        1   1   1   5     0     178.665     0.000   0.639  -0.630   0.264
 C2   C8 #12     C9 #13     H8        1   1   1   5     0      41.131     0.347   0.639  -0.630   0.264
 C2   C8 #12     C9 #13     H9        1   1   1   5     0     161.837     0.010   0.639  -0.630   0.264
 C2   C8 #12     C9 #13     H10       1   1   1   5     0     -79.516    -0.168   0.639  -0.630   0.264
 C2   C8 #12     C10 #14    H11       1   1   1   5     0     -48.333     0.204   0.639  -0.630   0.264
 C2   C8 #12     C10 #14    H12       1   1   1   5     0      71.952    -0.126   0.639  -0.630   0.264
 C2   C8 #12     C10 #14    H13       1   1   1   5     0    -169.000     0.004   0.639  -0.630   0.264
 C3   C2 #6      C7 #11     C6        3   1   1   1     0     -69.827    -0.084   0.066  -0.156   0.143
 C3   C2 #6      C7 #11     H6        3   1   1   5     0      49.658    -0.177  -0.256   0.058   0.000
 C3   C2 #6      C7 #11     H7        3   1   1   5     0     171.419     0.000  -0.256   0.058   0.000
 C3   C2 #6      C8 #12     C5        3   1   1   1     5      50.974    -0.238   0.200  -0.800   1.500
 C3   C2 #6      C8 #12     C9        3   1   1   1     0     -65.998    -0.080   0.066  -0.156   0.143
 C3   C2 #6      C8 #12     C10       3   1   1   1     0     168.764     0.007   0.066  -0.156   0.143
 C3   C4 #8      C5 #9      C6        3   1   1   1     0     -70.151    -0.084   0.066  -0.156   0.143
 C3   C4 #8      C5 #9      C8        3   1   1   1     5      38.833     0.279   0.200  -0.800   1.500
 C3   C4 #8      C5 #9      H3        3   1   1   5     0     164.735     0.000  -0.256   0.058   0.000
 C4   C3 #7      C2 #6      C7        1   3   1   1     0      74.361     0.303   0.103   0.177   0.545
 C4   C3 #7      C2 #6      C8        1   3   1   1     5     -31.102     0.000   0.000   0.000   0.000
 C4   C5 #9      C6 #10     C7        1   1   1   1     0      73.096     0.727   0.103   0.681   0.332
 C4   C5 #9      C6 #10     H4        1   1   1   5     0     -47.419     0.222   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     H5        1   1   1   5     0    -168.090     0.005   0.639  -0.630   0.264
 C4   C5 #9      C8 #12     C9        1   1   1   1     0      63.251     0.620   0.103   0.681   0.332
 C4   C5 #9      C8 #12     C10       1   1   1   1     0    -175.529     0.009   0.103   0.681   0.332
 C5   C6 #10     C7 #11     H6        1   1   1   5     0    -118.808    -0.054   0.639  -0.630   0.264
 C5   C6 #10     C7 #11     H7        1   1   1   5     0     123.149    -0.035   0.639  -0.630   0.264
 C5   C8 #12     C2 #6      C7        1   1   1   1     5     -53.254    -0.201   0.144  -0.547   1.126
 C5   C8 #12     C9 #13     H8        1   1   1   5     0     -64.366    -0.051   0.639  -0.630   0.264
 C5   C8 #12     C9 #13     H9        1   1   1   5     0      56.340     0.063   0.639  -0.630   0.264
 C5   C8 #12     C9 #13     H10       1   1   1   5     0     174.986     0.001   0.639  -0.630   0.264
 C5   C8 #12     C10 #14    H11       1   1   1   5     0      56.820     0.055   0.639  -0.630   0.264
 C5   C8 #12     C10 #14    H12       1   1   1   5     0     177.105     0.000   0.639  -0.630   0.264
 C5   C8 #12     C10 #14    H13       1   1   1   5     0     -63.847    -0.045   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H1        1   1   1   5     0      47.023     0.229   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H2        1   1   1   5     0     173.311     0.002   0.639  -0.630   0.264
 C6   C5 #9      C8 #12     C9        1   1   1   1     0     175.075     0.011   0.103   0.681   0.332
 C6   C5 #9      C8 #12     C10       1   1   1   1     0     -63.706     0.625   0.103   0.681   0.332
 C6   C7 #11     C2 #6      C8        1   1   1   1     5      33.520     0.425   0.144  -0.547   1.126
 C7   C2 #6      C8 #12     C9        1   1   1   1     0    -170.226     0.042   0.103   0.681   0.332
 C7   C2 #6      C8 #12     C10       1   1   1   1     0      64.536     0.633   0.103   0.681   0.332
 C7   C6 #10     C5 #9      C8        1   1   1   1     5     -36.424     0.314   0.144  -0.547   1.126
 C7   C6 #10     C5 #9      H3        1   1   1   5     0    -161.849     0.010   0.639  -0.630   0.264
 C8   C2 #6      C7 #11     H6        1   1   1   5     0     153.006     0.016   0.639  -0.630   0.264
 C8   C2 #6      C7 #11     H7        1   1   1   5     0     -85.234    -0.180   0.639  -0.630   0.264
 C8   C5 #9      C4 #8      H1        1   1   1   5     0     156.008     0.015   0.639  -0.630   0.264
 C8   C5 #9      C4 #8      H2        1   1   1   5     0     -77.705    -0.161   0.639  -0.630   0.264
 C8   C5 #9      C6 #10     H4        1   1   1   5     0    -156.939     0.014   0.639  -0.630   0.264
 C8   C5 #9      C6 #10     H5        1   1   1   5     0      82.391    -0.176   0.639  -0.630   0.264
 C9   C8 #12     C5 #9      H3        1   1   1   5     0     -61.059    -0.008   0.639  -0.630   0.264
 C9   C8 #12     C10 #14    H11       1   1   1   5     0    -178.653     0.000   0.639  -0.630   0.264
 C9   C8 #12     C10 #14    H12       1   1   1   5     0     -58.368     0.031   0.639  -0.630   0.264
 C9   C8 #12     C10 #14    H13       1   1   1   5     0      60.680    -0.003   0.639  -0.630   0.264
 C10  C8 #12     C5 #9      H3        1   1   1   5     0      60.161     0.004   0.639  -0.630   0.264
 C10  C8 #12     C9 #13     H8        1   1   1   5     0     170.365     0.003   0.639  -0.630   0.264
 C10  C8 #12     C9 #13     H9        1   1   1   5     0     -68.929    -0.100   0.639  -0.630   0.264
 C10  C8 #12     C9 #13     H10       1   1   1   5     0      49.717     0.178   0.639  -0.630   0.264
 H1   C4 #8      C5 #9      H3        5   1   1   5     0     -78.091    -1.090   0.284  -1.386   0.314
 H2   C4 #8      C5 #9      H3        5   1   1   5     0      48.197    -0.504   0.284  -1.386   0.314
 H3   C5 #9      C6 #10     H4        5   1   1   5     0      77.636    -1.088   0.284  -1.386   0.314
 H3   C5 #9      C6 #10     H5        5   1   1   5     0     -43.034    -0.342   0.284  -1.386   0.314
 H4   C6 #10     C7 #11     H6        5   1   1   5     0       2.304     0.595   0.284  -1.386   0.314
 H4   C6 #10     C7 #11     H7        5   1   1   5     0    -115.738    -0.734   0.284  -1.386   0.314
 H5   C6 #10     C7 #11     H6        5   1   1   5     0     121.962    -0.618   0.284  -1.386   0.314
 H5   C6 #10     C7 #11     H7        5   1   1   5     0       3.920     0.588   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.9845


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.831    21.225    57.899   -36.674   -11.866     2.472

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      CL1 #1      3.102    0.656    1.691   -1.034    8.256  3.845  0.128 
 O2 #4      CL1 #1      3.222    0.295    1.105   -0.810   12.089  3.845  0.128 
 O2 #4      S1 #2       4.278   -0.101    0.054   -0.155   -7.915  4.040  0.113 
 C1 #5      O2 #4       2.953    0.565    1.211   -0.647  -22.076  3.776  0.066 
 C2 #6      O1 #3       4.054   -0.055    0.024   -0.079   -3.702  3.747  0.067 
 C3 #7      CL1 #1      3.207    0.917    2.134   -1.217   -7.160  4.038  0.136 
 C3 #7      S1 #2       3.979   -0.113    0.255   -0.367    5.012  4.198  0.129 
 C4 #8      CL1 #1      4.448   -0.103    0.036   -0.139   -0.941  4.017  0.136 
 C4 #8      C1 #5       3.832   -0.065    0.103   -0.168    1.828  3.961  0.068 
 C5 #9      CL1 #1      4.672   -0.082    0.019   -0.101    0.000  4.017  0.136 
 C5 #9      S1 #2       4.874   -0.076    0.017   -0.093    0.000  4.180  0.128 
 C5 #9      O2 #4       3.512   -0.053    0.150   -0.203    0.000  3.747  0.067 
 C5 #9      C1 #5       3.715   -0.054    0.152   -0.206    0.000  3.961  0.068 
 C6 #10     S1 #2       4.567   -0.103    0.041   -0.143    0.000  4.180  0.128 
 C6 #10     O2 #4       3.863   -0.064    0.045   -0.109    0.000  3.747  0.067 
 C6 #10     C1 #5       3.844   -0.066    0.099   -0.165    0.000  3.961  0.068 
 C6 #10     C3 #7       2.807    2.098    3.353   -1.255    0.000  3.961  0.068 
 C7 #11     CL1 #1      4.195   -0.127    0.078   -0.205    0.000  4.017  0.136 
 C7 #11     S1 #2       3.141    1.950    3.582   -1.632    0.000  4.180  0.128 
 C7 #11     O2 #4       3.231    0.063    0.412   -0.349    0.000  3.747  0.067 
 C7 #11     C4 #8       2.946    1.092    1.980   -0.888    0.000  3.938  0.068 
 C8 #12     CL1 #1      3.490    0.091    0.771   -0.680    0.000  4.017  0.136 
 C8 #12     S1 #2       3.813   -0.062    0.405   -0.467    0.000  4.180  0.128 
 C8 #12     O2 #4       3.516   -0.053    0.148   -0.201    0.000  3.747  0.067 
 C9 #13     CL1 #1      3.309    0.464    1.423   -0.959    0.000  4.017  0.136 
 C9 #13     S1 #2       4.629   -0.097    0.034   -0.131    0.000  4.180  0.128 
 C9 #13     O2 #4       3.894   -0.063    0.041   -0.103    0.000  3.747  0.067 
 C9 #13     C1 #5       3.228    0.288    0.801   -0.512    0.000  3.961  0.068 
 C9 #13     C3 #7       2.971    1.055    1.928   -0.873    0.000  3.961  0.068 
 C9 #13     C4 #8       2.953    1.058    1.932   -0.874    0.000  3.938  0.068 
 C9 #13     C6 #10      3.849   -0.067    0.091   -0.157    0.000  3.938  0.068 
 C9 #13     C7 #11      3.886   -0.068    0.080   -0.148    0.000  3.938  0.068 
 C10 #14    CL1 #1      4.284   -0.119    0.059   -0.178    0.000  4.017  0.136 
 C10 #14    S1 #2       3.888   -0.092    0.318   -0.411    0.000  4.180  0.128 
 C10 #14    C1 #5       3.251    0.249    0.738   -0.489    0.000  3.961  0.068 
 C10 #14    C3 #7       3.804   -0.063    0.113   -0.177    0.000  3.961  0.068 
 C10 #14    C4 #8       3.870   -0.067    0.084   -0.152    0.000  3.938  0.068 
 C10 #14    C6 #10      2.963    1.012    1.867   -0.855    0.000  3.938  0.068 
 C10 #14    C7 #11      2.992    0.888    1.692   -0.804    0.000  3.938  0.068 
 H1 #15     O2 #4       2.762    0.074    0.295   -0.221    0.000  3.280  0.036 
 H1 #15     C2 #6       3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H1 #15     C6 #10      2.654    0.542    0.945   -0.403    0.000  3.599  0.028 
 H1 #15     C7 #11      3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H1 #15     C8 #12      3.403   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H2 #16     O2 #4       2.837    0.030    0.216   -0.186    0.000  3.280  0.036 
 H2 #16     C2 #6       3.181    0.004    0.130   -0.125    0.000  3.599  0.028 
 H2 #16     C6 #10      3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H2 #16     C8 #12      2.855    0.193    0.445   -0.252    0.000  3.599  0.028 
 H2 #16     C9 #13      2.769    0.308    0.615   -0.307    0.000  3.599  0.028 
 H3 #17     C2 #6       3.303   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H3 #17     C3 #7       3.315   -0.013    0.086   -0.100    0.000  3.633  0.027 
 H3 #17     C7 #11      3.396   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H3 #17     C9 #13      2.913    0.135    0.357   -0.222    0.000  3.599  0.028 
 H3 #17     C10 #14     2.929    0.122    0.336   -0.214    0.000  3.599  0.028 
 H3 #17     H1 #15      2.710   -0.011    0.068   -0.078    0.000  2.970  0.022 
 H3 #17     H2 #16      2.532    0.031    0.153   -0.122    0.000  2.970  0.022 
 H4 #18     C2 #6       3.218   -0.003    0.113   -0.116    0.000  3.599  0.028 
 H4 #18     C3 #7       3.160    0.017    0.154   -0.136    0.000  3.633  0.027 
 H4 #18     C4 #8       2.655    0.539    0.941   -0.402    0.000  3.599  0.028 
 H4 #18     C8 #12      3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H4 #18     H1 #15      2.352    0.152    0.348   -0.196    0.000  2.970  0.022 
 H4 #18     H3 #17      2.706   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H5 #19     C2 #6       3.174    0.006    0.133   -0.127    0.000  3.599  0.028 
 H5 #19     C3 #7       3.822   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H5 #19     C4 #8       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H5 #19     C8 #12      2.867    0.179    0.425   -0.246    0.000  3.599  0.028 
 H5 #19     C10 #14     2.821    0.233    0.506   -0.273    0.000  3.599  0.028 
 H5 #19     H3 #17      2.485    0.052    0.189   -0.137    0.000  2.970  0.022 
 H6 #20     S1 #2       3.441    0.019    0.230   -0.211    0.000  3.929  0.044 
 H6 #20     O2 #4       3.021   -0.022    0.102   -0.124    0.000  3.280  0.036 
 H6 #20     C1 #5       3.060    0.056    0.223   -0.168    0.000  3.633  0.027 
 H6 #20     C3 #7       2.542    0.975    1.525   -0.550    0.000  3.633  0.027 
 H6 #20     C4 #8       3.254   -0.010    0.099   -0.108    0.000  3.599  0.028 
 H6 #20     C5 #9       3.164    0.008    0.138   -0.130    0.000  3.599  0.028 
 H6 #20     C8 #12      3.390   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H6 #20     H4 #18      2.339    0.166    0.369   -0.203    0.000  2.970  0.022 
 H6 #20     H5 #19      2.933   -0.022    0.025   -0.047    0.000  2.970  0.022 
 H7 #21     S1 #2       2.815    1.214    1.981   -0.768    0.000  3.929  0.044 
 H7 #21     C1 #5       2.861    0.212    0.470   -0.258    0.000  3.633  0.027 
 H7 #21     C3 #7       3.390   -0.021    0.066   -0.086    0.000  3.633  0.027 
 H7 #21     C5 #9       3.182    0.004    0.129   -0.125    0.000  3.599  0.028 
 H7 #21     C8 #12      2.929    0.122    0.336   -0.214    0.000  3.599  0.028 
 H7 #21     C10 #14     2.920    0.129    0.348   -0.218    0.000  3.599  0.028 
 H7 #21     H4 #18      2.893   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7 #21     H5 #19      2.299    0.216    0.443   -0.227    0.000  2.970  0.022 
 H8 #22     CL1 #1      3.093    0.140    0.484   -0.345    0.000  3.713  0.053 
 H8 #22     O2 #4       3.315   -0.036    0.032   -0.067    0.000  3.280  0.036 
 H8 #22     C1 #5       3.370   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H8 #22     C2 #6       2.837    0.214    0.477   -0.263    0.000  3.599  0.028 
 H8 #22     C3 #7       2.636    0.648    1.085   -0.437    0.000  3.633  0.027 
 H8 #22     C4 #8       2.684    0.470    0.845   -0.375    0.000  3.599  0.028 
 H8 #22     C5 #9       2.913    0.135    0.356   -0.221    0.000  3.599  0.028 
 H8 #22     C10 #14     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H8 #22     H2 #16      2.238    0.316    0.586   -0.270    0.000  2.970  0.022 
 H9 #23     C2 #6       3.550   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H9 #23     C3 #7       3.776   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H9 #23     C4 #8       3.339   -0.020    0.072   -0.092    0.000  3.599  0.028 
 H9 #23     C5 #9       2.797    0.265    0.553   -0.288    0.000  3.599  0.028 
 H9 #23     C10 #14     2.778    0.293    0.594   -0.301    0.000  3.599  0.028 
 H9 #23     H2 #16      2.981   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H9 #23     H3 #17      2.700   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H10 #24    CL1 #1      2.961    0.329    0.785   -0.456    0.000  3.713  0.053 
 H10 #24    S1 #2       4.391   -0.032    0.010   -0.043    0.000  3.929  0.044 
 H10 #24    C1 #5       3.154    0.019    0.157   -0.138    0.000  3.633  0.027 
 H10 #24    C2 #6       3.069    0.040    0.198   -0.158    0.000  3.599  0.028 
 H10 #24    C3 #7       3.675   -0.027    0.024   -0.051    0.000  3.633  0.027 
 H10 #24    C5 #9       3.529   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H10 #24    C10 #14     2.630    0.607    1.034   -0.427    0.000  3.599  0.028 
 H11 #25    S1 #2       3.785   -0.042    0.071   -0.114    0.000  3.929  0.044 
 H11 #25    C1 #5       3.518   -0.026    0.041   -0.068    0.000  3.633  0.027 
 H11 #25    C2 #6       2.849    0.199    0.455   -0.256    0.000  3.599  0.028 
 H11 #25    C5 #9       2.886    0.160    0.395   -0.235    0.000  3.599  0.028 
 H11 #25    C6 #10      2.659    0.530    0.928   -0.398    0.000  3.599  0.028 
 H11 #25    C7 #11      2.650    0.553    0.959   -0.407    0.000  3.599  0.028 
 H11 #25    C9 #13      3.468   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #25    H5 #19      2.238    0.315    0.584   -0.269    0.000  2.970  0.022 
 H11 #25    H7 #21      2.263    0.271    0.522   -0.251    0.000  2.970  0.022 
 H12 #26    CL1 #1      3.908   -0.048    0.027   -0.075    0.000  3.713  0.053 
 H12 #26    S1 #2       3.517   -0.007    0.177   -0.183    0.000  3.929  0.044 
 H12 #26    C1 #5       3.074    0.049    0.212   -0.163    0.000  3.633  0.027 
 H12 #26    C2 #6       2.968    0.093    0.289   -0.196    0.000  3.599  0.028 
 H12 #26    C5 #9       3.538   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H12 #26    C7 #11      3.591   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H12 #26    C9 #13      2.692    0.454    0.822   -0.368    0.000  3.599  0.028 
 H12 #26    H9 #23      3.137   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H12 #26    H10 #24     2.383    0.122    0.302   -0.180    0.000  2.970  0.022 
 H13 #27    C2 #6       3.544   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H13 #27    C5 #9       2.879    0.167    0.405   -0.239    0.000  3.599  0.028 
 H13 #27    C6 #10      3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H13 #27    C7 #11      3.872   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H13 #27    C9 #13      2.707    0.420    0.775   -0.355    0.000  3.599  0.028 
 H13 #27    H3 #17      2.792   -0.018    0.047   -0.065    0.000  2.970  0.022 
 H13 #27    H5 #19      3.137   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H13 #27    H9 #23      2.561    0.020    0.133   -0.113    0.000  2.970  0.022 
 H13 #27    H10 #24     2.927   -0.021    0.026   -0.047    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VICPOM

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    N1 #2        38    N2 #3        58    N3 #4        40
 N4 #5        39    N5 #6        66    C1 #7        37    C2 #8        64
 C3 #9        63    C4 #10       37    C5 #11       63    C6 #12        1
 C7 #13       63    C8 #14       64    C9 #15       64    C10 #16      63
 H1 #17       36    H2 #18       28    H3 #19       23    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   N1 #2       NPYD   N2 #3       NPD+   N3 #4       NC=N
 N4 #5       NPYL   N5 #6       N5B    C1 #7       CB     C2 #8       C5B 
 C3 #9       C5A    C4 #10      CB     C5 #11      C5A    C6 #12      CR  
 C7 #13      C5A    C8 #14      C5B    C9 #15      C5B    C10 #16     C5A 
 H1 #17      HPD+   H2 #18      HNCN   H3 #19      HPYL   H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    N1 #2     -0.620    N2 #3     -0.125    N3 #4     -0.869
 N4 #5      0.033    N5 #6     -0.565    C1 #7      0.521    C2 #8      0.534
 C3 #9     -0.152    C4 #10     0.410    C5 #11     0.037    C6 #12     0.549
 C7 #13    -0.040    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.010
 H1 #17     0.457    H2 #18     0.400    H3 #19     0.270    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.000    H7 #23     0.000    H8 #24     0.150
 H9 #25     0.150    H10 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    N1 #2      0.000    N2 #3      1.000    N3 #4      0.000
 N4 #5      0.000    N5 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -66.75993
 
 Bond Stretching          1.05542
 Angle Bending            4.68783
 Out-of-Plane Bending    -0.79097
 Stretch-Bend            -0.43085
 Bond Torsion
     Rotatable Bonds      3.09369
     Ring Bonds           0.03807
     Total Torsion        3.13176
 Nonbonded
     vdW Repulsion       37.40694
     vdW Attraction     -20.96285
     Net vdW             16.44408
 Electrostatic          -90.85720
 
     RMS gradient =  3.29E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C7 #13        59   63     0      1.368    1.360    0.008     0.027     5.787
 O1 #1      C10 #16       59   63     0      1.358    1.360   -0.002     0.001     5.787
 N1 #2      C1 #7         38   37     0      1.348    1.333    0.015     0.087     5.737
 N1 #2      C4 #10        38   37     0      1.357    1.333    0.024     0.228     5.737
 N2 #3      C1 #7         58   37     0      1.323    1.326   -0.003     0.004     7.432
 N2 #3      C2 #8         58   64     0      1.363    1.368   -0.005     0.012     6.164
 N2 #3      H1 #17        58   36     0      1.013    1.019   -0.006     0.018     6.610
 N3 #4      C4 #10        40   37     0      1.385    1.398   -0.013     0.077     6.168
 N3 #4      C6 #12        40    1     0      1.467    1.446    0.021     0.154     4.922
 N3 #4      H2 #18        40   28     0      1.015    1.018   -0.003     0.004     6.576
 N4 #5      C3 #9         39   63     0      1.373    1.364    0.009     0.040     6.301
 N4 #5      C5 #11        39   63     0      1.372    1.364    0.008     0.027     6.301
 N4 #5      H3 #19        39   23     0      1.013    1.012    0.001     0.001     7.112
 N5 #6      C2 #8         66   64     0      1.360    1.369   -0.009     0.029     4.456
 N5 #6      C5 #11        66   63     0      1.317    1.313    0.004     0.010     8.326
 C1 #7      H4 #20        37    5     0      1.085    1.084    0.001     0.001     5.306
 C2 #8      C3 #9         64   63     0      1.382    1.377    0.005     0.010     7.118
 C3 #9      C4 #10        63   37     0      1.390    1.372    0.018     0.141     6.095
 C5 #11     H5 #21        63    5     0      1.085    1.080    0.005     0.009     5.531
 C6 #12     C7 #13         1   63     0      1.493    1.471    0.022     0.153     4.481
 C6 #12     H6 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #12     H7 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #13     C8 #14        63   64     0      1.379    1.377    0.002     0.003     7.118
 C8 #14     C9 #15        64   64     0      1.416    1.418   -0.002     0.002     4.313
 C8 #14     H8 #24        64    5     0      1.082    1.080    0.002     0.001     5.506
 C9 #15     C10 #16       64   63     0      1.375    1.377   -0.002     0.002     7.118
 C9 #15     H9 #25        64    5     0      1.082    1.080    0.002     0.001     5.506
 C10 #16    H10 #26       63    5     0      1.082    1.080    0.002     0.001     5.531

      TOTAL BOND STRAIN ENERGY =     1.0554


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   O1 #1      C10   63   59   63    0     106.891    106.313      0.578      0.009      1.273
 C1   N1 #2      C4    37   38   37    0     119.905    115.406      4.499      0.466      1.085
 C1   N2 #3      C2    37   58   64    0     116.980    117.942     -0.962      0.022      1.061
 C1   N2 #3      H1    37   58   36    0     123.031    118.713      4.318      0.258      0.650
 C2   N2 #3      H1    64   58   36    0     119.987    120.051     -0.064      0.000      0.620
 C4   N3 #4      C6    37   40    1    0     116.096    107.349      8.747      1.315      0.835
 C4   N3 #4      H2    37   40   28    0     113.424    110.288      3.136      0.140      0.662
 C6   N3 #4      H2     1   40   28    0     109.407    112.374     -2.967      0.136      0.689
 C3   N4 #5      C5    63   39   63    0     107.575    109.599     -2.024      0.105      1.152
 C3   N4 #5      H3    63   39   23    0     126.507    127.770     -1.263      0.019      0.551
 C5   N4 #5      H3    63   39   23    0     125.912    127.770     -1.858      0.042      0.551
 C2   N5 #6      C5    64   66   63    0     104.449    103.779      0.670      0.012      1.206
 N1   C1 #7      N2    38   37   58    0     125.338    128.362     -3.024      0.200      0.979
 N1   C1 #7      H4    38   37    5    0     117.328    115.588      1.740      0.045      0.693
 N2   C1 #7      H4    58   37    5    0     117.334    113.316      4.018      0.240      0.699
 N2   C2 #8      N5    58   64   66    0     128.098    126.562      1.536      0.050      0.978
 N2   C2 #8      C3    58   64   63    0     119.486    115.646      3.840      0.338      1.075
 N5   C2 #8      C3    66   64   63    0     112.416    111.621      0.795      0.014      1.038
 N4   C3 #9      C2    39   63   64    0     103.724    107.255     -3.531      0.228      0.813
 N4   C3 #9      C4    39   63   37    0     134.156    132.046      2.110      0.097      1.011
 C2   C3 #9      C4    64   63   37    0     122.117    122.881     -0.764      0.009      0.679
 N1   C4 #10     N3    38   37   40    0     121.602    123.755     -2.153      0.106      1.024
 N1   C4 #10     C3    38   37   63    0     116.161    115.386      0.775      0.014      1.095
 N3   C4 #10     C3    40   37   63    0     122.210    122.904     -0.694      0.010      0.943
 N4   C5 #11     N5    39   63   66    0     111.832    110.865      0.967      0.021      1.012
 N4   C5 #11     H5    39   63    5    0     122.122    121.127      0.995      0.013      0.617
 N5   C5 #11     H5    66   63    5    0     126.046    125.134      0.912      0.012      0.643
 N3   C6 #12     C7    40    1   63    0     114.482    114.505     -0.023      0.000      1.032
 N3   C6 #12     H6    40    1    5    0     111.170    109.870      1.300      0.026      0.719
 N3   C6 #12     H7    40    1    5    0     107.107    109.870     -2.763      0.123      0.719
 C7   C6 #12     H6    63    1    5    0     110.598    110.467      0.131      0.000      0.621
 C7   C6 #12     H7    63    1    5    0     107.365    110.467     -3.102      0.134      0.621
 H6   C6 #12     H7     5    1    5    0     105.590    108.836     -3.246      0.122      0.516
 O1   C7 #13     C6    59   63    1    0     116.673    115.253      1.420      0.051      1.175
 O1   C7 #13     C8    59   63   64    0     109.930    110.108     -0.178      0.001      1.035
 C6   C7 #13     C8     1   63   64    0     133.396    131.378      2.018      0.065      0.737
 C7   C8 #14     C9    63   64   64    0     106.374    108.239     -1.865      0.067      0.866
 C7   C8 #14     H8    63   64    5    0     126.293    126.170      0.123      0.000      0.501
 C9   C8 #14     H8    64   64    5    0     127.329    127.405     -0.076      0.000      0.546
 C8   C9 #15     C10   64   64   63    0     106.281    108.239     -1.958      0.074      0.866
 C8   C9 #15     H9    64   64    5    0     127.645    127.405      0.240      0.001      0.546
 C10  C9 #15     H9    63   64    5    0     126.070    126.170     -0.100      0.000      0.501
 O1   C10 #16    C9    59   63   64    0     110.523    110.108      0.415      0.004      1.035
 O1   C10 #16    H10   59   63    5    0     115.808    114.076      1.732      0.051      0.784
 C9   C10 #16    H10   64   63    5    0     133.668    131.721      1.947      0.047      0.577

     TOTAL ANGLE STRAIN ENERGY =     4.6878


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   O1 #1      C10   63   59   63    0     106.891      0.578      0.008      0.006      0.497
 C10  O1 #1      C7    63   59   63    0     106.891      0.578     -0.002     -0.001      0.497
 C1   N1 #2      C4    37   38   37    0     119.905      4.499      0.015     -0.057     -0.342
 C4   N1 #2      C1    37   38   37    0     119.905      4.499      0.024     -0.093     -0.342
 C1   N2 #3      C2    37   58   64    0     116.980     -0.962     -0.003      0.002      0.300
 C2   N2 #3      C1    64   58   37    0     116.980     -0.962     -0.005      0.004      0.300
 C1   N2 #3      H1    37   58   36    0     123.031      4.318     -0.003     -0.009      0.300
 H1   N2 #3      C1    36   58   37    0     123.031      4.318     -0.006     -0.007      0.100
 C2   N2 #3      H1    64   58   36    0     119.987     -0.064     -0.005      0.000      0.300
 H1   N2 #3      C2    36   58   64    0     119.987     -0.064     -0.006      0.000      0.100
 C4   N3 #4      C6    37   40    1    0     116.096      8.747     -0.013     -0.169      0.590
 C6   N3 #4      C4     1   40   37    0     116.096      8.747      0.021      0.072      0.153
 C4   N3 #4      H2    37   40   28    0     113.424      3.136     -0.013     -0.043      0.423
 H2   N3 #4      C4    28   40   37    0     113.424      3.136     -0.003     -0.004      0.186
 C6   N3 #4      H2     1   40   28    0     109.407     -2.967      0.021     -0.038      0.238
 H2   N3 #4      C6    28   40    1    0     109.407     -2.967     -0.003      0.002      0.091
 C3   N4 #5      C5    63   39   63    0     107.575     -2.024      0.009     -0.023      0.469
 C5   N4 #5      C3    63   39   63    0     107.575     -2.024      0.008     -0.019      0.469
 C3   N4 #5      H3    63   39   23    0     126.507     -1.263      0.009     -0.013      0.422
 H3   N4 #5      C3    23   39   63    0     126.507     -1.263      0.001      0.000     -0.131
 C5   N4 #5      H3    63   39   23    0     125.912     -1.858      0.008     -0.015      0.422
 H3   N4 #5      C5    23   39   63    0     125.912     -1.858      0.001      0.001     -0.131
 C2   N5 #6      C5    64   66   63    0     104.449      0.670     -0.009      0.003     -0.173
 C5   N5 #6      C2    63   66   64    0     104.449      0.670      0.004      0.001      0.213
 N1   C1 #7      N2    38   37   58    0     125.338     -3.024      0.015     -0.034      0.300
 N2   C1 #7      N1    58   37   38    0     125.338     -3.024     -0.003      0.006      0.300
 N1   C1 #7      H4    38   37    5    0     117.328      1.740      0.015      0.025      0.389
 H4   C1 #7      N1     5   37   38    0     117.328      1.740      0.001      0.002      0.267
 N2   C1 #7      H4    58   37    5    0     117.334      4.018     -0.003     -0.008      0.300
 H4   C1 #7      N2     5   37   58    0     117.334      4.018      0.001      0.002      0.100
 N2   C2 #8      N5    58   64   66    0     128.098      1.536     -0.005     -0.006      0.300
 N5   C2 #8      N2    66   64   58    0     128.098      1.536     -0.009     -0.011      0.300
 N2   C2 #8      C3    58   64   63    0     119.486      3.840     -0.005     -0.015      0.300
 C3   C2 #8      N2    63   64   58    0     119.486      3.840      0.005      0.013      0.300
 N5   C2 #8      C3    66   64   63    0     112.416      0.795     -0.009     -0.001      0.078
 C3   C2 #8      N5    63   64   66    0     112.416      0.795      0.005      0.002      0.171
 N4   C3 #9      C2    39   63   64    0     103.724     -3.531      0.009     -0.036      0.422
 C2   C3 #9      N4    64   63   39    0     103.724     -3.531      0.005     -0.016      0.409
 N4   C3 #9      C4    39   63   37    0     134.156      2.110      0.009      0.026      0.523
 C4   C3 #9      N4    37   63   39    0     134.156      2.110      0.018      0.017      0.178
 C2   C3 #9      C4    64   63   37    0     122.117     -0.764      0.005     -0.004      0.497
 C4   C3 #9      C2    37   63   64    0     122.117     -0.764      0.018      0.002     -0.045
 N1   C4 #10     N3    38   37   40    0     121.602     -2.153      0.024     -0.039      0.300
 N3   C4 #10     N1    40   37   38    0     121.602     -2.153     -0.013      0.021      0.300
 N1   C4 #10     C3    38   37   63    0     116.161      0.775      0.024      0.014      0.300
 C3   C4 #10     N1    63   37   38    0     116.161      0.775      0.018      0.011      0.300
 N3   C4 #10     C3    40   37   63    0     122.210     -0.694     -0.013      0.007      0.300
 C3   C4 #10     N3    63   37   40    0     122.210     -0.694      0.018     -0.010      0.300
 N4   C5 #11     N5    39   63   66    0     111.832      0.967      0.008      0.008      0.436
 N5   C5 #11     N4    66   63   39    0     111.832      0.967      0.004      0.005      0.525
 N4   C5 #11     H5    39   63    5    0     122.122      0.995      0.008      0.013      0.654
 H5   C5 #11     N4     5   63   39    0     122.122      0.995      0.005      0.000      0.009
 N5   C5 #11     H5    66   63    5    0     126.046      0.912      0.004      0.004      0.464
 H5   C5 #11     N5     5   63   66    0     126.046      0.912      0.005      0.001      0.110
 N3   C6 #12     C7    40    1   63    0     114.482     -0.023      0.021      0.000      0.300
 C7   C6 #12     N3    63    1   40    0     114.482     -0.023      0.022      0.000      0.300
 N3   C6 #12     H6    40    1    5    0     111.170      1.300      0.021      0.023      0.335
 H6   C6 #12     N3     5    1   40    0     111.170      1.300      0.004      0.000      0.023
 N3   C6 #12     H7    40    1    5    0     107.107     -2.763      0.021     -0.049      0.335
 H7   C6 #12     N3     5    1   40    0     107.107     -2.763      0.004     -0.001      0.023
 C7   C6 #12     H6    63    1    5    0     110.598      0.131      0.022      0.002      0.300
 H6   C6 #12     C7     5    1   63    0     110.598      0.131      0.004      0.000      0.100
 C7   C6 #12     H7    63    1    5    0     107.365     -3.102      0.022     -0.052      0.300
 H7   C6 #12     C7     5    1   63    0     107.365     -3.102      0.004     -0.003      0.100
 H6   C6 #12     H7     5    1    5    0     105.590     -3.246      0.004     -0.004      0.115
 H7   C6 #12     H6     5    1    5    0     105.590     -3.246      0.004     -0.004      0.115
 O1   C7 #13     C6    59   63    1    0     116.673      1.420      0.008      0.009      0.300
 C6   C7 #13     O1     1   63   59    0     116.673      1.420      0.022      0.024      0.300
 O1   C7 #13     C8    59   63   64    0     109.930     -0.178      0.008     -0.003      0.852
 C8   C7 #13     O1    64   63   59    0     109.930     -0.178      0.002      0.000      0.332
 C6   C7 #13     C8     1   63   64    0     133.396      2.018      0.022      0.034      0.300
 C8   C7 #13     C6    64   63    1    0     133.396      2.018      0.002      0.004      0.300
 C7   C8 #14     C9    63   64   64    0     106.374     -1.865      0.002     -0.002      0.206
 C9   C8 #14     C7    64   64   63    0     106.374     -1.865     -0.002      0.000      0.030
 C7   C8 #14     H8    63   64    5    0     126.293      0.123      0.002      0.000      0.345
 H8   C8 #14     C7     5   64   63    0     126.293      0.123      0.002      0.000      0.086
 C9   C8 #14     H8    64   64    5    0     127.329     -0.076     -0.002      0.000      0.369
 H8   C8 #14     C9     5   64   64    0     127.329     -0.076      0.002      0.000      0.085
 C8   C9 #15     C10   64   64   63    0     106.281     -1.958     -0.002      0.000      0.030
 C10  C9 #15     C8    63   64   64    0     106.281     -1.958     -0.002      0.002      0.206
 C8   C9 #15     H9    64   64    5    0     127.645      0.240     -0.002      0.000      0.369
 H9   C9 #15     C8     5   64   64    0     127.645      0.240      0.002      0.000      0.085
 C10  C9 #15     H9    63   64    5    0     126.070     -0.100     -0.002      0.000      0.345
 H9   C9 #15     C10    5   64   63    0     126.070     -0.100      0.002      0.000      0.086
 O1   C10 #16    C9    59   63   64    0     110.523      0.415     -0.002     -0.002      0.852
 C9   C10 #16    O1    64   63   59    0     110.523      0.415     -0.002     -0.001      0.332
 O1   C10 #16    H10   59   63    5    0     115.808      1.732     -0.002     -0.005      0.588
 H10  C10 #16    O1     5   63   59    0     115.808      1.732      0.002      0.000      0.067
 C9   C10 #16    H10   64   63    5    0     133.668      1.947     -0.002     -0.004      0.370
 H10  C10 #16    C9     5   63   64    0     133.668      1.947      0.002      0.000      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4309


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N2   C2   H1 #17        37 58 64 36        -0.428       0.000      0.025
 C1   N2   H1   C2 #8         37 58 36 64         0.454       0.000      0.025
 C2   N2   H1   C1 #7         64 58 36 37        -0.440       0.000      0.025
 C4   N3   C6   H2 #18        37 40  1 28        46.322      -0.282     -0.006
 C4   N3   H2   C6 #12        37 40 28  1       -45.059      -0.267     -0.006
 C6   N3   H2   C4 #10         1 40 28 37        43.522      -0.249     -0.006
 C3   N4   C5   H3 #19        63 39 63 23         0.627       0.000     -0.014
 C3   N4   H3   C5 #11        63 39 23 63        -0.744       0.000     -0.014
 C5   N4   H3   C3 #9         63 39 23 63         0.738       0.000     -0.014
 N1   C1   N2   H4 #20        38 37 58  5        -0.114       0.000      0.035
 N1   C1   H4   N2 #3         38 37  5 58         0.104       0.000      0.035
 N2   C1   H4   N1 #2         58 37  5 38        -0.104       0.000      0.035
 N2   C2   N5   C3 #9         58 64 66 63         0.222       0.000      0.040
 N2   C2   C3   N5 #6         58 64 63 66        -0.200       0.000      0.040
 N5   C2   C3   N2 #3         66 64 63 58         0.189       0.000      0.040
 N4   C3   C2   C4 #10        39 63 64 37        -0.420       0.000      0.010
 N4   C3   C4   C2 #8         39 63 37 64         0.569       0.000      0.010
 C2   C3   C4   N4 #5         64 63 37 39        -0.482       0.000      0.010
 N1   C4   N3   C3 #9         38 37 40 63        -1.657       0.002      0.035
 N1   C4   C3   N3 #4         38 37 63 40         1.572       0.002      0.035
 N3   C4   C3   N1 #2         40 37 63 38        -1.668       0.002      0.035
 N4   C5   N5   H5 #21        39 63 66  5         0.154       0.000      0.068
 N4   C5   H5   N5 #6         39 63  5 66        -0.169       0.000      0.068
 N5   C5   H5   N4 #5         66 63  5 39         0.177       0.000      0.068
 O1   C7   C6   C8 #14        59 63  1 64        -0.323       0.000      0.050
 O1   C7   C8   C6 #12        59 63 64  1         0.307       0.000      0.050
 C6   C7   C8   O1 #1          1 63 64 59        -0.397       0.000      0.050
 C7   C8   C9   H8 #24        63 64 64  5         0.600       0.000      0.006
 C7   C8   H8   C9 #15        63 64  5 64        -0.714       0.000      0.006
 C9   C8   H8   C7 #13        64 64  5 63         0.724       0.000      0.006
 C8   C9   C10  H9 #25        64 64 63  5         0.585       0.000      0.006
 C8   C9   H9   C10 #16       64 64  5 63        -0.710       0.000      0.006
 C10  C9   H9   C8 #14        63 64  5 64         0.695       0.000      0.006
 O1   C10  C9   H10 #26       59 63 64  5        -0.321       0.000      0.033
 O1   C10  H10  C9 #15        59 63  5 64         0.334       0.000      0.033
 C9   C10  H10  O1 #1         64 63  5 59        -0.416       0.000      0.033

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.7910


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C7 #13     C6 #12     N3       59  63   1  40     0     -33.968     0.000   0.000   0.000   0.000
 O1   C7 #13     C6 #12     H6       59  63   1   5     0    -160.484     0.000   0.000   0.000   0.000
 O1   C7 #13     C6 #12     H7       59  63   1   5     0      84.785     0.000   0.000   0.000   0.000
 O1   C7 #13     C8 #14     C9       59  63  64  64     0      -0.312     0.000   0.000   7.000   0.000
 O1   C7 #13     C8 #14     H8       59  63  64   5     0    -179.567     0.000   0.000   7.000   0.000
 O1   C10 #16    C9 #15     C8       59  63  64  64     0       0.271     0.000   0.000   7.000   0.000
 O1   C10 #16    C9 #15     H9       59  63  64   5     0     179.547     0.000   0.000   7.000   0.000
 N1   C1 #7      N2 #3      C2       38  37  58  64     0       0.360     0.000   0.000   6.000   0.000
 N1   C1 #7      N2 #3      H1       38  37  58  36     0     179.850     0.000   0.000   6.000   0.000
 N1   C4 #10     N3 #4      C6       38  37  40   1     0     -26.516     0.797   0.000   4.000   0.000
 N1   C4 #10     N3 #4      H2       38  37  40  28     0    -154.500     0.741   0.000   4.000   0.000
 N1   C4 #10     C3 #9      N4       38  37  63  39     0    -178.141     0.007   0.000   7.000   0.000
 N1   C4 #10     C3 #9      C2       38  37  63  64     0       1.188     0.003   0.000   7.000   0.000
 N2   C1 #7      N1 #2      C4       58  37  38  37     0       0.507     0.001   0.000   7.000   0.000
 N2   C2 #8      N5 #6      C5       58  64  66  63     0    -179.278     0.001   0.000   7.000   0.000
 N2   C2 #8      C3 #9      N4       58  64  63  39     0     179.133     0.002   0.000   7.000   0.000
 N2   C2 #8      C3 #9      C4       58  64  63  37     0      -0.371     0.000   0.000   7.000   0.000
 N3   C4 #10     N1 #2      C1       40  37  38  37     0    -179.386     0.001   0.000   7.000   0.000
 N3   C4 #10     C3 #9      N4       40  37  63  39     0       0.001     0.000   0.000   7.000   0.000
 N3   C4 #10     C3 #9      C2       40  37  63  64     0     179.329     0.001   0.000   7.000   0.000
 N3   C6 #12     C7 #13     C8       40   1  63  64     0     146.476     0.000   0.000   0.000   0.000
 N4   C3 #9      C2 #8      N5       39  63  64  66     0      -0.650     0.001   0.000   7.000   0.000
 N4   C5 #11     N5 #6      C2       39  63  66  64     0      -0.110     0.000   0.000   7.000   0.000
 N5   C2 #8      N2 #3      C1       66  64  58  37     0     179.334     0.001   0.000   6.000   0.000
 N5   C2 #8      N2 #3      H1       66  64  58  36     0      -0.173     0.000   0.000   6.000   0.000
 N5   C2 #8      C3 #9      C4       66  64  63  37     0     179.846     0.000   0.000   7.000   0.000
 N5   C5 #11     N4 #5      C3       66  63  39  63     0      -0.291     0.000   0.000   4.000   0.000
 N5   C5 #11     N4 #5      H3       66  63  39  23     0     178.935     0.001   0.000   4.000   0.000
 C1   N1 #2      C4 #10     C3       37  38  37  63     0      -1.232     0.003   0.000   7.000   0.000
 C1   N2 #3      C2 #8      C3       37  58  64  63     0      -0.412     0.000   0.000   6.000   0.000
 C2   N2 #3      C1 #7      H4       64  58  37   5     0    -179.512     0.000   0.000   6.000   0.000
 C2   N5 #6      C5 #11     H5       64  66  63   5     0     179.699     0.000   0.000   7.000   0.000
 C2   C3 #9      N4 #5      C5       64  63  39  63     0       0.547     0.000   0.000   4.000   0.000
 C2   C3 #9      N4 #5      H3       64  63  39  23     0    -178.673     0.002   0.000   4.000   0.000
 C3   N4 #5      C5 #11     H5       63  39  63   5     0     179.891     0.000   0.000   4.000   0.000
 C3   C2 #8      N2 #3      H1       63  64  58  36     0    -179.918     0.000   0.000   6.000   0.000
 C3   C2 #8      N5 #6      C5       63  64  66  63     0       0.483     0.000   0.000   7.000   0.000
 C3   C4 #10     N3 #4      C6       63  37  40   1     0     155.443     0.691   0.000   4.000   0.000
 C3   C4 #10     N3 #4      H2       63  37  40  28     0      27.459     0.850   0.000   4.000   0.000
 C4   N1 #2      C1 #7      H4       37  38  37   5     0    -179.621     0.000   0.000   7.000   0.000
 C4   N3 #4      C6 #12     C7       37  40   1  63     0     -74.318     0.034   0.000   0.000   0.250
 C4   N3 #4      C6 #12     H6       37  40   1   5     0      51.902     0.015   0.000   0.000   0.329
 C4   N3 #4      C6 #12     H7       37  40   1   5     0     166.783     0.038   0.000   0.000   0.329
 C4   C3 #9      N4 #5      C5       37  63  39  63     0     179.961     0.000   0.000   4.000   0.000
 C4   C3 #9      N4 #5      H3       37  63  39  23     0       0.742     0.001   0.000   4.000   0.000
 C6   C7 #13     O1 #1      C10       1  63  59  63     0    -179.179     0.001   0.000   7.000   0.000
 C6   C7 #13     C8 #14     C9        1  63  64  64     0     179.266     0.001   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H8        1  63  64   5     0       0.010     0.000   0.000   7.000   0.000
 C7   O1 #1      C10 #16    C9       63  59  63  64     0      -0.462     0.000   0.000   7.000   0.000
 C7   O1 #1      C10 #16    H10      63  59  63   5     0     179.181     0.001   0.000   7.000   0.000
 C7   C6 #12     N3 #4      H2       63   1  40  28     0      55.615     0.003   0.000   0.000   0.250
 C7   C8 #14     C9 #15     C10      63  64  64  63     0       0.026     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H9       63  64  64   5     0    -179.234     0.001   0.000   7.000   0.000
 C8   C7 #13     O1 #1      C10      64  63  59  63     0       0.478     0.000   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H6       64  63   1   5     0      19.960     0.000   0.000   0.000   0.000
 C8   C7 #13     C6 #12     H7       64  63   1   5     0     -94.771     0.000   0.000   0.000   0.000
 C8   C9 #15     C10 #16    H10      64  64  63   5     0    -179.285     0.001   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H8       63  64  64   5     0     179.272     0.001   0.000   7.000   0.000
 H1   N2 #3      C1 #7      H4       36  58  37   5     0      -0.022     0.000   0.000   6.000   0.000
 H2   N3 #4      C6 #12     H6       28  40   1   5     0    -178.165     0.000   0.000  -0.097   0.203
 H2   N3 #4      C6 #12     H7       28  40   1   5     0     -63.284    -0.076   0.000  -0.097   0.203
 H3   N4 #5      C5 #11     H5       23  39  63   5     0      -0.883     0.001   0.000   4.000   0.000
 H8   C8 #14     C9 #15     H9        5  64  64   5     0       0.011     0.000   0.000   7.000   0.000
 H9   C9 #15     C10 #16    H10       5  64  63   5     0      -0.009     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.1318


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -71.319    16.444    37.407   -20.963   -90.857     3.094

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #2      O1 #1       4.036   -0.054    0.018   -0.071   14.109  3.624  0.072 
 N3 #4      O1 #1       2.819    0.940    1.779   -0.839   21.128  3.717  0.070 
 N3 #4      N2 #3       4.176   -0.055    0.020   -0.075    8.536  3.791  0.071 
 N4 #5      N1 #2       3.678   -0.063    0.134   -0.197   -1.375  3.869  0.071 
 N4 #5      N2 #3       3.465   -0.019    0.257   -0.276   -0.294  3.846  0.070 
 N4 #5      N3 #4       3.091    0.586    1.278   -0.693   -2.288  3.938  0.072 
 N5 #6      N1 #2       4.073   -0.055    0.019   -0.074   28.231  3.680  0.072 
 C1 #7      N3 #4       3.620   -0.006    0.279   -0.285  -30.732  4.055  0.068 
 C1 #7      N4 #5       3.980   -0.067    0.099   -0.166    1.425  4.095  0.069 
 C1 #7      N5 #6       3.593   -0.026    0.209   -0.235  -20.134  3.955  0.063 
 C2 #8      N1 #2       2.724    3.052    4.599   -1.548  -29.740  3.995  0.065 
 C2 #8      N3 #4       3.699   -0.033    0.215   -0.247  -30.844  4.055  0.068 
 C3 #9      O1 #1       4.113   -0.056    0.032   -0.088    3.386  3.916  0.061 
 C3 #9      C1 #7       2.643    6.608    9.241   -2.633   -7.304  4.193  0.068 
 C4 #10     O1 #1       3.414    0.034    0.331   -0.297  -11.006  3.916  0.061 
 C4 #10     N2 #3       2.791    2.195    3.454   -1.259   -4.492  3.975  0.064 
 C4 #10     N5 #6       3.590   -0.026    0.211   -0.236  -15.857  3.955  0.063 
 C5 #11     N1 #2       4.465   -0.048    0.015   -0.063   -1.665  3.995  0.065 
 C5 #11     N2 #3       3.451    0.045    0.368   -0.323   -0.325  3.975  0.064 
 C5 #11     N3 #4       4.386   -0.057    0.025   -0.081   -2.375  4.055  0.068 
 C5 #11     C1 #7       4.362   -0.064    0.041   -0.105    1.431  4.193  0.068 
 C5 #11     C4 #10      3.593    0.081    0.452   -0.370    1.023  4.193  0.068 
 C6 #12     N1 #2       2.804    1.516    2.573   -1.057  -29.708  3.843  0.069 
 C6 #12     N4 #5       4.478   -0.048    0.014   -0.062    1.337  3.961  0.070 
 C6 #12     C1 #7       4.133   -0.066    0.055   -0.121   22.711  4.075  0.067 
 C6 #12     C3 #9       3.691   -0.024    0.229   -0.254   -5.542  4.075  0.067 
 C7 #13     N1 #2       3.396    0.102    0.478   -0.376    2.390  3.995  0.065 
 C7 #13     C1 #7       4.543   -0.056    0.024   -0.080   -1.507  4.193  0.068 
 C7 #13     C3 #9       4.204   -0.068    0.066   -0.133    0.473  4.193  0.068 
 C7 #13     C4 #10      3.122    1.162    2.078   -0.916   -1.288  4.193  0.068 
 C8 #14     N1 #2       4.105   -0.063    0.046   -0.110    7.433  3.995  0.065 
 C8 #14     N3 #4       3.784   -0.051    0.162   -0.213    8.469  4.055  0.068 
 C8 #14     C4 #10      4.195   -0.068    0.068   -0.135   -4.811  4.193  0.068 
 C9 #15     N3 #4       4.617   -0.045    0.012   -0.058    9.276  4.055  0.068 
 C9 #15     C6 #12      3.720   -0.033    0.209   -0.241   -5.442  4.075  0.067 
 C10 #16    N3 #4       4.127   -0.067    0.054   -0.121    0.691  4.055  0.068 
 C10 #16    C4 #10      4.539   -0.056    0.024   -0.081   -0.297  4.193  0.068 
 C10 #16    C6 #12      3.586    0.018    0.324   -0.306   -0.376  4.075  0.067 
 H1 #17     C3 #9       3.290   -0.030    0.048   -0.078   -5.166  3.403  0.031 
 H2 #18     O1 #1       2.515   -0.018    0.013   -0.031  -14.503  2.443  0.019 
 H2 #18     N4 #5       2.809    0.050    0.244   -0.194    1.543  3.299  0.034 
 H2 #18     C3 #9       2.590    0.402    0.769   -0.368   -5.722  3.403  0.031 
 H2 #18     C7 #13      2.677    0.246    0.543   -0.297   -1.461  3.403  0.031 
 H3 #19     C2 #8       3.156   -0.022    0.081   -0.102   11.206  3.403  0.031 
 H3 #19     C4 #10      2.950    0.023    0.182   -0.159    9.189  3.403  0.031 
 H3 #19     H2 #18      2.476   -0.019    0.043   -0.061   14.196  2.614  0.022 
 H4 #20     C2 #8       3.271    0.023    0.152   -0.129    6.009  3.793  0.025 
 H4 #20     C3 #9       3.729   -0.024    0.031   -0.055   -1.998  3.793  0.025 
 H4 #20     C4 #10      3.309    0.013    0.133   -0.120    4.560  3.793  0.025 
 H4 #20     H1 #17      2.377    0.031    0.152   -0.120    7.035  2.792  0.021 
 H5 #21     C2 #8       3.175    0.058    0.215   -0.156    6.189  3.793  0.025 
 H5 #21     C3 #9       3.248    0.030    0.165   -0.135   -1.717  3.793  0.025 
 H5 #21     H3 #19      2.545   -0.010    0.067   -0.077    3.887  2.792  0.021 
 H6 #22     O1 #1       3.337   -0.036    0.029   -0.065    0.000  3.280  0.036 
 H6 #22     N1 #2       2.538    0.636    1.101   -0.465    0.000  3.450  0.032 
 H6 #22     C1 #7       3.830   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H6 #22     C3 #9       4.057   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H6 #22     C4 #10      2.672    0.812    1.285   -0.473    0.000  3.793  0.025 
 H6 #22     C8 #14      2.849    0.376    0.689   -0.314    0.000  3.793  0.025 
 H7 #23     O1 #1       2.879    0.013    0.182   -0.169    0.000  3.280  0.036 
 H7 #23     C4 #10      3.308    0.013    0.133   -0.120    0.000  3.793  0.025 
 H7 #23     C8 #14      3.153    0.069    0.232   -0.163    0.000  3.793  0.025 
 H7 #23     C10 #16     4.011   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H7 #23     H2 #18      2.375    0.032    0.153   -0.121    0.000  2.792  0.021 
 H8 #24     O1 #1       3.292   -0.036    0.035   -0.071   -3.130  3.280  0.036 
 H8 #24     C6 #12      3.053    0.046    0.210   -0.164    6.611  3.599  0.028 
 H8 #24     C10 #16     3.285    0.019    0.145   -0.125   -0.112  3.793  0.025 
 H8 #24     H6 #22      2.876   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H9 #25     O1 #1       3.286   -0.036    0.035   -0.071   -3.136  3.280  0.036 
 H9 #25     C7 #13      3.291    0.018    0.142   -0.124   -0.447  3.793  0.025 
 H9 #25     H8 #24      2.732   -0.013    0.061   -0.074    2.014  2.970  0.022 
 H10 #26    C7 #13      3.189    0.052    0.204   -0.152   -0.461  3.793  0.025 
 H10 #26    C8 #14      3.306    0.014    0.134   -0.120   -1.670  3.793  0.025 
 H10 #26    H9 #25      2.760   -0.015    0.054   -0.070    1.994  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VIDKUO

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        34    N2 #2         9    C1 #3         3    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    C6 #8         1
 H1 #9        36    H2 #10       36    H3 #11        5    H4 #12        5
 H5 #13        5    H6 #14        5    H7 #15        5    H8 #16        5
 H9 #17        5    H10 #18       5    H11 #19       5    H12 #20       5
 H13 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR+    N2 #2       N=C    C1 #3       C=N    C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     C6 #8       CR  
 H1 #9       HNR+   H2 #10      HNR+   H3 #11      HC     H4 #12      HC  
 H5 #13      HC     H6 #14      HC     H7 #15      HC     H8 #16      HC  
 H9 #17      HC     H10 #18     HC     H11 #19     HC     H12 #20     HC  
 H13 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.588    N2 #2     -0.265    C1 #3      0.328    C2 #4      0.061
 C3 #5      0.503    C4 #6      0.061    C5 #7      0.000    C6 #8      0.000
 H1 #9      0.450    H2 #10     0.450    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    H8 #16     0.000
 H9 #17     0.000    H10 #18    0.000    H11 #19    0.000    H12 #20    0.000
 H13 #21    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000    H8 #16     0.000
 H9 #17     0.000    H10 #18    0.000    H11 #19    0.000    H12 #20    0.000
 H13 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     51.29373
 
 Bond Stretching          0.98319
 Angle Bending            3.47664
 Out-of-Plane Bending     0.02664
 Stretch-Bend            -0.04499
 Bond Torsion
     Rotatable Bonds      2.08934
     Ring Bonds           5.32839
     Total Torsion        7.41773
 Nonbonded
     vdW Repulsion       19.50367
     vdW Attraction     -13.13065
     Net vdW              6.37302
 Electrostatic           33.06151
 
     RMS gradient =  1.38E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         34    9     0      1.459    1.423    0.036     0.276     3.223
 N1 #1      C3 #5         34    1     0      1.511    1.480    0.031     0.252     3.844
 N1 #1      H1 #9         34   36     0      1.034    1.028    0.006     0.017     6.163
 N1 #1      H2 #10        34   36     0      1.034    1.028    0.006     0.018     6.163
 N2 #2      C1 #3          9    3     0      1.298    1.290    0.008     0.050    10.077
 C1 #3      C2 #4          3    1     0      1.499    1.492    0.007     0.014     4.190
 C1 #3      C4 #6          3    1     0      1.493    1.492    0.001     0.000     4.190
 C2 #4      C3 #5          1    1     0      1.529    1.508    0.021     0.125     4.258
 C2 #4      H3 #11         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #4      H4 #12         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #5      C5 #7          1    1     0      1.524    1.508    0.016     0.076     4.258
 C3 #5      C6 #8          1    1     0      1.530    1.508    0.022     0.139     4.258
 C4 #6      H5 #13         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #6      H6 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #6      H7 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #7      H8 #16         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #7      H9 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #7      H10 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #8      H11 #19        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #8      H12 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #8      H13 #21        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.9832


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3     9   34    1    0     109.063    112.989     -3.926      0.405      1.166
 N2   N1 #1      H1     9   34   36    0     108.868    108.649      0.219      0.001      0.793
 N2   N1 #1      H2     9   34   36    0     108.172    108.649     -0.477      0.004      0.793
 C3   N1 #1      H1     1   34   36    0     112.527    111.206      1.321      0.022      0.576
 C3   N1 #1      H2     1   34   36    0     112.432    111.206      1.226      0.019      0.576
 H1   N1 #1      H2    36   34   36    0     105.617    107.787     -2.170      0.061      0.578
 N1   N2 #2      C1    34    9    3    0     106.515    108.199     -1.684      0.085      1.355
 N2   C1 #3      C2     9    3    1    0     116.072    119.788     -3.716      0.304      0.978
 N2   C1 #3      C4     9    3    1    0     122.907    119.788      3.119      0.204      0.978
 C2   C1 #3      C4     1    3    1    0     120.990    118.016      2.974      0.219      1.151
 C1   C2 #4      C3     3    1    1    0     101.584    107.517     -5.933      0.625      0.777
 C1   C2 #4      H3     3    1    5    0     108.349    108.385     -0.036      0.000      0.650
 C1   C2 #4      H4     3    1    5    0     110.910    108.385      2.525      0.089      0.650
 C3   C2 #4      H3     1    1    5    0     112.991    110.549      2.442      0.082      0.636
 C3   C2 #4      H4     1    1    5    0     113.401    110.549      2.852      0.111      0.636
 H3   C2 #4      H4     5    1    5    0     109.303    108.836      0.467      0.002      0.516
 N1   C3 #5      C2    34    1    1    0     102.613    106.493     -3.880      0.400      1.179
 N1   C3 #5      C5    34    1    1    0     108.923    106.493      2.430      0.150      1.179
 N1   C3 #5      C6    34    1    1    0     108.110    106.493      1.617      0.067      1.179
 C2   C3 #5      C5     1    1    1    0     113.043    109.608      3.435      0.215      0.851
 C2   C3 #5      C6     1    1    1    0     112.110    109.608      2.502      0.115      0.851
 C5   C3 #5      C6     1    1    1    0     111.515    109.608      1.907      0.067      0.851
 C1   C4 #6      H5     3    1    5    0     109.278    108.385      0.893      0.011      0.650
 C1   C4 #6      H6     3    1    5    0     109.375    108.385      0.990      0.014      0.650
 C1   C4 #6      H7     3    1    5    0     110.489    108.385      2.104      0.062      0.650
 H5   C4 #6      H6     5    1    5    0     109.182    108.836      0.346      0.001      0.516
 H5   C4 #6      H7     5    1    5    0     109.271    108.836      0.435      0.002      0.516
 H6   C4 #6      H7     5    1    5    0     109.226    108.836      0.390      0.002      0.516
 C3   C5 #7      H8     1    1    5    0     110.755    110.549      0.206      0.001      0.636
 C3   C5 #7      H9     1    1    5    0     111.556    110.549      1.007      0.014      0.636
 C3   C5 #7      H10    1    1    5    0     111.267    110.549      0.718      0.007      0.636
 H8   C5 #7      H9     5    1    5    0     107.618    108.836     -1.218      0.017      0.516
 H8   C5 #7      H10    5    1    5    0     107.844    108.836     -0.992      0.011      0.516
 H9   C5 #7      H10    5    1    5    0     107.626    108.836     -1.210      0.017      0.516
 C3   C6 #8      H11    1    1    5    0     110.725    110.549      0.176      0.000      0.636
 C3   C6 #8      H12    1    1    5    0     111.269    110.549      0.720      0.007      0.636
 C3   C6 #8      H13    1    1    5    0     111.689    110.549      1.140      0.018      0.636
 H11  C6 #8      H12    5    1    5    0     107.672    108.836     -1.164      0.015      0.516
 H11  C6 #8      H13    5    1    5    0     107.632    108.836     -1.204      0.017      0.516
 H12  C6 #8      H13    5    1    5    0     107.671    108.836     -1.165      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.4766


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3     9   34    1    0     109.063     -3.926      0.036     -0.106      0.300
 C3   N1 #1      N2     1   34    9    0     109.063     -3.926      0.031     -0.092      0.300
 N2   N1 #1      H1     9   34   36    0     108.868      0.219      0.036      0.006      0.300
 H1   N1 #1      N2    36   34    9    0     108.868      0.219      0.006      0.000      0.100
 N2   N1 #1      H2     9   34   36    0     108.172     -0.477      0.036     -0.013      0.300
 H2   N1 #1      N2    36   34    9    0     108.172     -0.477      0.006     -0.001      0.100
 C3   N1 #1      H1     1   34   36    0     112.527      1.321      0.031      0.017      0.160
 H1   N1 #1      C3    36   34    1    0     112.527      1.321      0.006      0.000     -0.009
 C3   N1 #1      H2     1   34   36    0     112.432      1.226      0.031      0.015      0.160
 H2   N1 #1      C3    36   34    1    0     112.432      1.226      0.006      0.000     -0.009
 H1   N1 #1      H2    36   34   36    0     105.617     -2.170      0.006     -0.003      0.087
 H2   N1 #1      H1    36   34   36    0     105.617     -2.170      0.006     -0.003      0.087
 N1   N2 #2      C1    34    9    3    0     106.515     -1.684      0.036     -0.045      0.300
 C1   N2 #2      N1     3    9   34    0     106.515     -1.684      0.008     -0.011      0.300
 N2   C1 #3      C2     9    3    1    0     116.072     -3.716      0.008     -0.024      0.300
 C2   C1 #3      N2     1    3    9    0     116.072     -3.716      0.007     -0.019      0.300
 N2   C1 #3      C4     9    3    1    0     122.907      3.119      0.008      0.020      0.300
 C4   C1 #3      N2     1    3    9    0     122.907      3.119      0.001      0.002      0.300
 C2   C1 #3      C4     1    3    1    0     120.990      2.974      0.007      0.018      0.358
 C4   C1 #3      C2     1    3    1    0     120.990      2.974      0.001      0.002      0.358
 C1   C2 #4      C3     3    1    1    0     101.584     -5.933      0.007     -0.009      0.092
 C3   C2 #4      C1     1    1    3    0     101.584     -5.933      0.021     -0.065      0.211
 C1   C2 #4      H3     3    1    5    0     108.349     -0.036      0.007      0.000      0.157
 H3   C2 #4      C1     5    1    3    0     108.349     -0.036      0.002      0.000      0.115
 C1   C2 #4      H4     3    1    5    0     110.910      2.525      0.007      0.007      0.157
 H4   C2 #4      C1     5    1    3    0     110.910      2.525      0.000      0.000      0.115
 C3   C2 #4      H3     1    1    5    0     112.991      2.442      0.021      0.029      0.227
 H3   C2 #4      C3     5    1    1    0     112.991      2.442      0.002      0.001      0.070
 C3   C2 #4      H4     1    1    5    0     113.401      2.852      0.021      0.033      0.227
 H4   C2 #4      C3     5    1    1    0     113.401      2.852      0.000      0.000      0.070
 H3   C2 #4      H4     5    1    5    0     109.303      0.467      0.002      0.000      0.115
 H4   C2 #4      H3     5    1    5    0     109.303      0.467      0.000      0.000      0.115
 N1   C3 #5      C2    34    1    1    0     102.613     -3.880      0.031     -0.132      0.436
 C2   C3 #5      N1     1    1   34    0     102.613     -3.880      0.021     -0.047      0.236
 N1   C3 #5      C5    34    1    1    0     108.923      2.430      0.031      0.083      0.436
 C5   C3 #5      N1     1    1   34    0     108.923      2.430      0.016      0.023      0.236
 N1   C3 #5      C6    34    1    1    0     108.110      1.617      0.031      0.055      0.436
 C6   C3 #5      N1     1    1   34    0     108.110      1.617      0.022      0.021      0.236
 C2   C3 #5      C5     1    1    1    0     113.043      3.435      0.021      0.037      0.206
 C5   C3 #5      C2     1    1    1    0     113.043      3.435      0.016      0.028      0.206
 C2   C3 #5      C6     1    1    1    0     112.110      2.502      0.021      0.027      0.206
 C6   C3 #5      C2     1    1    1    0     112.110      2.502      0.022      0.028      0.206
 C5   C3 #5      C6     1    1    1    0     111.515      1.907      0.016      0.016      0.206
 C6   C3 #5      C5     1    1    1    0     111.515      1.907      0.022      0.021      0.206
 C1   C4 #6      H5     3    1    5    0     109.278      0.893      0.001      0.000      0.157
 H5   C4 #6      C1     5    1    3    0     109.278      0.893      0.000      0.000      0.115
 C1   C4 #6      H6     3    1    5    0     109.375      0.990      0.001      0.000      0.157
 H6   C4 #6      C1     5    1    3    0     109.375      0.990      0.000      0.000      0.115
 C1   C4 #6      H7     3    1    5    0     110.489      2.104      0.001      0.001      0.157
 H7   C4 #6      C1     5    1    3    0     110.489      2.104      0.000      0.000      0.115
 H5   C4 #6      H6     5    1    5    0     109.182      0.346      0.000      0.000      0.115
 H6   C4 #6      H5     5    1    5    0     109.182      0.346      0.000      0.000      0.115
 H5   C4 #6      H7     5    1    5    0     109.271      0.435      0.000      0.000      0.115
 H7   C4 #6      H5     5    1    5    0     109.271      0.435      0.000      0.000      0.115
 H6   C4 #6      H7     5    1    5    0     109.226      0.390      0.000      0.000      0.115
 H7   C4 #6      H6     5    1    5    0     109.226      0.390      0.000      0.000      0.115
 C3   C5 #7      H8     1    1    5    0     110.755      0.206      0.016      0.002      0.227
 H8   C5 #7      C3     5    1    1    0     110.755      0.206      0.003      0.000      0.070
 C3   C5 #7      H9     1    1    5    0     111.556      1.007      0.016      0.009      0.227
 H9   C5 #7      C3     5    1    1    0     111.556      1.007      0.003      0.001      0.070
 C3   C5 #7      H10    1    1    5    0     111.267      0.718      0.016      0.007      0.227
 H10  C5 #7      C3     5    1    1    0     111.267      0.718      0.003      0.000      0.070
 H8   C5 #7      H9     5    1    5    0     107.618     -1.218      0.003     -0.001      0.115
 H9   C5 #7      H8     5    1    5    0     107.618     -1.218      0.003     -0.001      0.115
 H8   C5 #7      H10    5    1    5    0     107.844     -0.992      0.003     -0.001      0.115
 H10  C5 #7      H8     5    1    5    0     107.844     -0.992      0.003     -0.001      0.115
 H9   C5 #7      H10    5    1    5    0     107.626     -1.210      0.003     -0.001      0.115
 H10  C5 #7      H9     5    1    5    0     107.626     -1.210      0.003     -0.001      0.115
 C3   C6 #8      H11    1    1    5    0     110.725      0.176      0.022      0.002      0.227
 H11  C6 #8      C3     5    1    1    0     110.725      0.176      0.003      0.000      0.070
 C3   C6 #8      H12    1    1    5    0     111.269      0.720      0.022      0.009      0.227
 H12  C6 #8      C3     5    1    1    0     111.269      0.720      0.003      0.000      0.070
 C3   C6 #8      H13    1    1    5    0     111.689      1.140      0.022      0.014      0.227
 H13  C6 #8      C3     5    1    1    0     111.689      1.140      0.003      0.001      0.070
 H11  C6 #8      H12    5    1    5    0     107.672     -1.164      0.003     -0.001      0.115
 H12  C6 #8      H11    5    1    5    0     107.672     -1.164      0.003     -0.001      0.115
 H11  C6 #8      H13    5    1    5    0     107.632     -1.204      0.003     -0.001      0.115
 H13  C6 #8      H11    5    1    5    0     107.632     -1.204      0.003     -0.001      0.115
 H12  C6 #8      H13    5    1    5    0     107.671     -1.165      0.003     -0.001      0.115
 H13  C6 #8      H12    5    1    5    0     107.671     -1.165      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0450


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   C2   C4 #6          9  3  1  1        -1.698       0.008      0.130
 N2   C1   C4   C2 #4          9  3  1  1         1.816       0.009      0.130
 C2   C1   C4   N2 #2          1  3  1  9        -1.779       0.009      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0266


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C2       34   9   3   1     5       1.098     0.004   0.000  12.000   0.000
 N1   N2 #2      C1 #3      C4       34   9   3   1     0     179.075     0.004   0.000  16.000   0.000
 N1   C3 #5      C2 #4      C1       34   1   1   3     5      18.637     1.283   0.200  -0.800   1.500
 N1   C3 #5      C2 #4      H3       34   1   1   5     0     -97.214    -0.029   0.692  -0.530   0.278
 N1   C3 #5      C2 #4      H4       34   1   1   5     0     137.694     0.072   0.692  -0.530   0.278
 N1   C3 #5      C5 #7      H8       34   1   1   5     0     178.124     0.000   0.692  -0.530   0.278
 N1   C3 #5      C5 #7      H9       34   1   1   5     0      58.274     0.145   0.692  -0.530   0.278
 N1   C3 #5      C5 #7      H10      34   1   1   5     0     -61.933     0.097   0.692  -0.530   0.278
 N1   C3 #5      C6 #8      H11      34   1   1   5     0    -177.745     0.000   0.692  -0.530   0.278
 N1   C3 #5      C6 #8      H12      34   1   1   5     0      62.548     0.089   0.692  -0.530   0.278
 N1   C3 #5      C6 #8      H13      34   1   1   5     0     -57.810     0.152   0.692  -0.530   0.278
 N2   N1 #1      C3 #5      C2        9  34   1   1     5     -19.730     0.150   0.000   0.000   0.198
 N2   N1 #1      C3 #5      C5        9  34   1   1     0    -139.778     0.189   0.000   0.000   0.250
 N2   N1 #1      C3 #5      C6        9  34   1   1     0      98.888     0.181   0.000   0.000   0.250
 N2   C1 #3      C2 #4      C3        9   3   1   1     5     -13.354     0.000   0.000   0.000   0.000
 N2   C1 #3      C2 #4      H3        9   3   1   5     0     105.858     0.631   0.000   0.400   0.300
 N2   C1 #3      C2 #4      H4        9   3   1   5     0    -134.172     0.466   0.000   0.400   0.300
 N2   C1 #3      C4 #6      H5        9   3   1   5     0    -116.157     0.619   0.000   0.400   0.300
 N2   C1 #3      C4 #6      H6        9   3   1   5     0     124.372     0.569   0.000   0.400   0.300
 N2   C1 #3      C4 #6      H7        9   3   1   5     0       4.104     0.299   0.000   0.400   0.300
 C1   N2 #2      N1 #1      C3        3   9  34   1     5      12.226     0.000   0.000   0.000   0.000
 C1   N2 #2      N1 #1      H1        3   9  34  36     0     135.349     0.000   0.000   0.000   0.000
 C1   N2 #2      N1 #1      H2        3   9  34  36     0    -110.345     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C5        3   1   1   1     0     135.786     0.053   0.066  -0.156   0.143
 C1   C2 #4      C3 #5      C6        3   1   1   1     0     -97.130    -0.027   0.066  -0.156   0.143
 C2   C1 #3      C4 #6      H5        1   3   1   5     0      61.724     0.013  -0.073   0.085   0.531
 C2   C1 #3      C4 #6      H6        1   3   1   5     0     -57.747     0.007  -0.073   0.085   0.531
 C2   C1 #3      C4 #6      H7        1   3   1   5     0    -178.015     0.002  -0.073   0.085   0.531
 C2   C3 #5      N1 #1      H1        1   1  34  36     0    -140.643     0.137   0.000   0.000   0.187
 C2   C3 #5      N1 #1      H2        1   1  34  36     0     100.246     0.141   0.000   0.000   0.187
 C2   C3 #5      C5 #7      H8        1   1   1   5     0      64.754    -0.056   0.639  -0.630   0.264
 C2   C3 #5      C5 #7      H9        1   1   1   5     0     -55.096     0.083   0.639  -0.630   0.264
 C2   C3 #5      C5 #7      H10       1   1   1   5     0    -175.303     0.001   0.639  -0.630   0.264
 C2   C3 #5      C6 #8      H11       1   1   1   5     0     -65.359    -0.063   0.639  -0.630   0.264
 C2   C3 #5      C6 #8      H12       1   1   1   5     0     174.933     0.001   0.639  -0.630   0.264
 C2   C3 #5      C6 #8      H13       1   1   1   5     0      54.576     0.092   0.639  -0.630   0.264
 C3   C2 #4      C1 #3      C4        1   1   3   1     0     168.627     0.055   0.103   0.177   0.545
 C4   C1 #3      C2 #4      H3        1   3   1   5     0     -72.161     0.081  -0.073   0.085   0.531
 C4   C1 #3      C2 #4      H4        1   3   1   5     0      47.809     0.038  -0.073   0.085   0.531
 C5   C3 #5      N1 #1      H1        1   1  34  36     0      99.309     0.137   0.000   0.000   0.187
 C5   C3 #5      N1 #1      H2        1   1  34  36     0     -19.802     0.141   0.000   0.000   0.187
 C5   C3 #5      C2 #4      H3        1   1   1   5     0      19.935     0.745   0.639  -0.630   0.264
 C5   C3 #5      C2 #4      H4        1   1   1   5     0    -105.157    -0.125   0.639  -0.630   0.264
 C5   C3 #5      C6 #8      H11       1   1   1   5     0      62.541    -0.028   0.639  -0.630   0.264
 C5   C3 #5      C6 #8      H12       1   1   1   5     0     -57.166     0.049   0.639  -0.630   0.264
 C5   C3 #5      C6 #8      H13       1   1   1   5     0    -177.524     0.000   0.639  -0.630   0.264
 C6   C3 #5      N1 #1      H1        1   1  34  36     0     -22.024     0.131   0.000   0.000   0.187
 C6   C3 #5      N1 #1      H2        1   1  34  36     0    -141.136     0.135   0.000   0.000   0.187
 C6   C3 #5      C2 #4      H3        1   1   1   5     0     147.019     0.017   0.639  -0.630   0.264
 C6   C3 #5      C2 #4      H4        1   1   1   5     0      21.927     0.714   0.639  -0.630   0.264
 C6   C3 #5      C5 #7      H8        1   1   1   5     0     -62.643    -0.029   0.639  -0.630   0.264
 C6   C3 #5      C5 #7      H9        1   1   1   5     0     177.507     0.000   0.639  -0.630   0.264
 C6   C3 #5      C5 #7      H10       1   1   1   5     0      57.299     0.047   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     7.4177


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    41.524     6.373    19.504   -13.131    33.062     2.089

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      N1 #1       3.661   -0.054    0.162   -0.216   -2.407  3.914  0.070 
 C4 #6      C3 #5       3.777   -0.063    0.115   -0.178    1.997  3.938  0.068 
 C5 #7      N2 #2       3.630   -0.056    0.154   -0.210    0.000  3.867  0.069 
 C5 #7      C1 #3       3.600   -0.029    0.224   -0.253    0.000  3.961  0.068 
 C6 #8      N2 #2       3.271    0.124    0.536   -0.411    0.000  3.867  0.069 
 C6 #8      C1 #3       3.235    0.275    0.780   -0.505    0.000  3.961  0.068 
 C6 #8      C4 #6       4.504   -0.044    0.012   -0.056    0.000  3.938  0.068 
 H1 #9      C1 #3       2.986   -0.012    0.114   -0.125   12.108  3.299  0.033 
 H1 #9      C2 #4       3.219   -0.033    0.041   -0.074    2.091  3.276  0.033 
 H1 #9      C5 #7       3.034   -0.022    0.087   -0.109    0.000  3.276  0.033 
 H1 #9      C6 #8       2.476    0.465    0.871   -0.406    0.000  3.276  0.033 
 H2 #10     C1 #3       2.827    0.039    0.218   -0.179   12.778  3.299  0.033 
 H2 #10     C2 #4       2.943   -0.007    0.126   -0.133    2.284  3.276  0.033 
 H2 #10     C5 #7       2.482    0.450    0.849   -0.399    0.000  3.276  0.033 
 H2 #10     C6 #8       3.296   -0.033    0.031   -0.064    0.000  3.276  0.033 
 H3 #11     N1 #1       2.965    0.081    0.277   -0.196    0.000  3.563  0.030 
 H3 #11     N2 #2       2.988    0.038    0.209   -0.171    0.000  3.489  0.031 
 H3 #11     C4 #6       2.954    0.103    0.306   -0.203    0.000  3.599  0.028 
 H3 #11     C5 #7       2.616    0.648    1.090   -0.442    0.000  3.599  0.028 
 H3 #11     C6 #8       3.440   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H4 #12     N1 #1       3.260   -0.016    0.091   -0.106    0.000  3.563  0.030 
 H4 #12     N2 #2       3.180   -0.015    0.099   -0.114    0.000  3.489  0.031 
 H4 #12     C4 #6       2.826    0.226    0.495   -0.269    0.000  3.599  0.028 
 H4 #12     C5 #7       3.203   -0.001    0.119   -0.120    0.000  3.599  0.028 
 H4 #12     C6 #8       2.612    0.659    1.106   -0.446    0.000  3.599  0.028 
 H5 #13     N2 #2       3.130   -0.006    0.121   -0.127    0.000  3.489  0.031 
 H5 #13     C2 #4       2.890    0.156    0.389   -0.233    0.000  3.599  0.028 
 H5 #13     H3 #11      2.826   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H6 #14     N2 #2       3.175   -0.014    0.101   -0.115    0.000  3.489  0.031 
 H6 #14     C2 #4       2.864    0.182    0.430   -0.247    0.000  3.599  0.028 
 H6 #14     H4 #12      2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H7 #15     N2 #2       2.583    0.574    1.010   -0.436    0.000  3.489  0.031 
 H7 #15     C2 #4       3.512   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H8 #16     N1 #1       3.434   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H8 #16     C2 #4       2.846    0.202    0.459   -0.257    0.000  3.599  0.028 
 H8 #16     C6 #8       2.802    0.258    0.543   -0.284    0.000  3.599  0.028 
 H8 #16     H3 #11      2.808   -0.018    0.044   -0.062    0.000  2.970  0.022 
 H9 #17     N1 #1       2.719    0.367    0.710   -0.343    0.000  3.563  0.030 
 H9 #17     N2 #2       3.705   -0.028    0.014   -0.042    0.000  3.489  0.031 
 H9 #17     C1 #3       3.681   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H9 #17     C2 #4       2.784    0.284    0.581   -0.296    0.000  3.599  0.028 
 H9 #17     C6 #8       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H9 #17     H2 #10      2.365    0.037    0.161   -0.124    0.000  2.792  0.021 
 H9 #17     H3 #11      2.465    0.062    0.207   -0.145    0.000  2.970  0.022 
 H10 #18    N1 #1       2.744    0.322    0.645   -0.323    0.000  3.563  0.030 
 H10 #18    C2 #4       3.498   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H10 #18    C6 #8       2.768    0.310    0.618   -0.308    0.000  3.599  0.028 
 H10 #18    H2 #10      2.638   -0.018    0.043   -0.061    0.000  2.792  0.021 
 H11 #19    N1 #1       3.428   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H11 #19    C1 #3       3.853   -0.025    0.013   -0.037    0.000  3.633  0.027 
 H11 #19    C2 #4       2.839    0.211    0.472   -0.262    0.000  3.599  0.028 
 H11 #19    C5 #7       2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 H11 #19    H4 #12      2.561    0.020    0.133   -0.113    0.000  2.970  0.022 
 H11 #19    H8 #16      2.635    0.001    0.095   -0.094    0.000  2.970  0.022 
 H11 #19    H10 #18     3.143   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H12 #20    N1 #1       2.738    0.331    0.658   -0.327    0.000  3.563  0.030 
 H12 #20    C2 #4       3.492   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H12 #20    C5 #7       2.768    0.309    0.616   -0.307    0.000  3.599  0.028 
 H12 #20    H1 #9       2.394    0.025    0.139   -0.115    0.000  2.792  0.021 
 H12 #20    H8 #16      3.143   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H12 #20    H10 #18     2.560    0.021    0.134   -0.114    0.000  2.970  0.022 
 H13 #21    N1 #1       2.706    0.391    0.744   -0.353    0.000  3.563  0.030 
 H13 #21    N2 #2       3.079    0.006    0.147   -0.141    0.000  3.489  0.031 
 H13 #21    C1 #3       3.044    0.064    0.237   -0.174    0.000  3.633  0.027 
 H13 #21    C2 #4       2.770    0.307    0.613   -0.307    0.000  3.599  0.028 
 H13 #21    C5 #7       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H13 #21    H1 #9       2.592   -0.015    0.054   -0.069    0.000  2.792  0.021 
 H13 #21    H4 #12      2.688   -0.008    0.075   -0.083    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VIFFEV

 RING  1 HAS   4 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           2
 SUBRING  2 has  6 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  4 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 SUBRING  3 IS AROMATIC
 SUBRING  4 IS AROMATIC
  EXOCYCLIC MULT BOND          11          12
  EXOCYCLIC MULT BOND          16          15
 SUBRING  1 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N5 #2        39    C7 #3        78    C8 #4        64
 C9 #5        37    C10 #6       37    C11 #7       37    C12 #8       37
 C13 #9       63    C14 #10      78    C15 #11      64    C16 #12      37
 C17 #13      37    C18 #14      37    C19 #15      37    C20 #16      63
 H1 #17       23    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N5 #2       NPYL   C7 #3       C5     C8 #4       C5B 
 C9 #5       CB     C10 #6      CB     C11 #7      CB     C12 #8      CB  
 C13 #9      C5A    C14 #10     C5     C15 #11     C5B    C16 #12     CB  
 C17 #13     CB     C18 #14     CB     C19 #15     CB     C20 #16     C5A 
 H1 #17      HPYL   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.109    N5 #2     -0.054    C7 #3      0.082    C8 #4     -0.013
 C9 #5     -0.150    C10 #6    -0.150    C11 #7    -0.150    C12 #8    -0.150
 C13 #9    -0.152    C14 #10   -0.051    C15 #11   -0.013    C16 #12   -0.150
 C17 #13   -0.150    C18 #14   -0.150    C19 #15   -0.150    C20 #16    0.040
 H1 #17     0.270    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N5 #2      0.000    C7 #3      0.000    C8 #4      0.000
 C9 #5      0.000    C10 #6     0.000    C11 #7     0.000    C12 #8     0.000
 C13 #9     0.000    C14 #10    0.000    C15 #11    0.000    C16 #12    0.000
 C17 #13    0.000    C18 #14    0.000    C19 #15    0.000    C20 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.35377
 
 Bond Stretching          3.55644
 Angle Bending            6.24802
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.38980
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       48.38862
     vdW Attraction     -25.26288
     Net vdW             23.12574
 Electrostatic            2.81337
 
     RMS gradient =  1.98E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C7 #3         44   78     0      1.728    1.734   -0.006     0.010     3.711
 S1 #1      C20 #16       44   63     0      1.733    1.717    0.016     0.067     3.589
 N5 #2      C13 #9        39   63     0      1.374    1.364    0.010     0.049     6.301
 N5 #2      C14 #10       39   78     0      1.374    1.369    0.005     0.010     6.137
 N5 #2      H1 #17        39   23     0      1.011    1.012   -0.001     0.000     7.112
 C7 #3      C8 #4         78   64     0      1.429    1.422    0.007     0.017     5.492
 C7 #3      C14 #10       78   78     0      1.361    1.374   -0.013     0.074     5.573
 C8 #4      C9 #5         64   37     0      1.407    1.379    0.028     0.318     6.161
 C8 #4      C13 #9        64   63     0      1.396    1.377    0.019     0.179     7.118
 C9 #5      C10 #6        37   37     0      1.399    1.374    0.025     0.235     5.573
 C9 #5      H2 #18        37    5     0      1.086    1.084    0.002     0.001     5.306
 C10 #6     C11 #7        37   37     0      1.394    1.374    0.020     0.150     5.573
 C10 #6     H3 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #7     C12 #8        37   37     0      1.399    1.374    0.025     0.241     5.573
 C11 #7     H4 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C12 #8     C13 #9        37   63     0      1.400    1.372    0.028     0.333     6.095
 C12 #8     H5 #21        37    5     0      1.085    1.084    0.001     0.001     5.306
 C14 #10    C15 #11       78   64     0      1.427    1.422    0.005     0.008     5.492
 C15 #11    C16 #12       64   37     0      1.414    1.379    0.035     0.509     6.161
 C15 #11    C20 #16       64   63     0      1.399    1.377    0.022     0.232     7.118
 C16 #12    C17 #13       37   37     0      1.398    1.374    0.024     0.214     5.573
 C16 #12    H6 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 C17 #13    C18 #14       37   37     0      1.388    1.374    0.014     0.082     5.573
 C17 #13    H7 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C18 #14    C19 #15       37   37     0      1.397    1.374    0.023     0.209     5.573
 C18 #14    H8 #24        37    5     0      1.088    1.084    0.004     0.005     5.306
 C19 #15    C20 #16       37   63     0      1.410    1.372    0.038     0.594     6.095
 C19 #15    H9 #25        37    5     0      1.087    1.084    0.003     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     3.5564


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C20   78   44   63    0      90.590     86.270      4.320      0.690      1.738
 C13  N5 #2      C14   63   39   78    0     108.950    105.800      3.150      0.277      1.300
 C13  N5 #2      H1    63   39   23    0     127.372    127.770     -0.398      0.002      0.551
 C14  N5 #2      H1    78   39   23    0     123.678    124.000     -0.322      0.001      0.581
 S1   C7 #3      C8    44   78   64    0     139.320    142.589     -3.269      0.159      0.663
 S1   C7 #3      C14   44   78   78    0     112.172    111.702      0.470      0.005      1.089
 C8   C7 #3      C14   64   78   78    0     108.508    111.834     -3.326      0.258      1.038
 C7   C8 #4      C9    78   64   37    0     134.757    135.432     -0.675      0.007      0.706
 C7   C8 #4      C13   78   64   63    0     105.605    105.176      0.429      0.005      1.172
 C9   C8 #4      C13   37   64   63    0     119.639    117.966      1.673      0.055      0.906
 C8   C9 #5      C10   64   37   37    0     118.901    112.567      6.334      0.356      0.423
 C8   C9 #5      H2    64   37    5    0     120.629    121.446     -0.817      0.008      0.523
 C10  C9 #5      H2    37   37    5    0     120.470    120.571     -0.101      0.000      0.563
 C9   C10 #6     C11   37   37   37    0     120.674    119.977      0.697      0.007      0.669
 C9   C10 #6     H3    37   37    5    0     119.529    120.571     -1.042      0.013      0.563
 C11  C10 #6     H3    37   37    5    0     119.796    120.571     -0.775      0.007      0.563
 C10  C11 #7     C12   37   37   37    0     121.148    119.977      1.171      0.020      0.669
 C10  C11 #7     H4    37   37    5    0     119.488    120.571     -1.083      0.015      0.563
 C12  C11 #7     H4    37   37    5    0     119.364    120.571     -1.207      0.018      0.563
 C11  C12 #8     C13   37   37   63    0     117.776    111.243      6.533      0.427      0.478
 C11  C12 #8     H5    37   37    5    0     120.682    120.571      0.111      0.000      0.563
 C13  C12 #8     H5    63   37    5    0     121.542    121.238      0.304      0.001      0.702
 N5   C13 #9     C8    39   63   64    0     108.517    107.255      1.262      0.028      0.813
 N5   C13 #9     C12   39   63   37    0     129.621    132.046     -2.425      0.133      1.011
 C8   C13 #9     C12   64   63   37    0     121.863    122.881     -1.018      0.016      0.679
 N5   C14 #10    C7    39   78   78    0     108.421    109.426     -1.005      0.027      1.202
 N5   C14 #10    C15   39   78   64    0     137.100    138.714     -1.614      0.042      0.734
 C7   C14 #10    C15   78   78   64    0     114.479    111.834      2.645      0.156      1.038
 C14  C15 #11    C16   78   64   37    0     131.316    135.432     -4.116      0.270      0.706
 C14  C15 #11    C20   78   64   63    0     109.566    105.176      4.390      0.480      1.172
 C16  C15 #11    C20   37   64   63    0     119.119    117.966      1.153      0.026      0.906
 C15  C16 #12    C17   64   37   37    0     119.958    112.567      7.391      0.480      0.423
 C15  C16 #12    H6    64   37    5    0     120.385    121.446     -1.061      0.013      0.523
 C17  C16 #12    H6    37   37    5    0     119.657    120.571     -0.914      0.010      0.563
 C16  C17 #13    C18   37   37   37    0     120.379    119.977      0.402      0.002      0.669
 C16  C17 #13    H7    37   37    5    0     119.733    120.571     -0.838      0.009      0.563
 C18  C17 #13    H7    37   37    5    0     119.888    120.571     -0.683      0.006      0.563
 C17  C18 #14    C19   37   37   37    0     120.642    119.977      0.665      0.006      0.669
 C17  C18 #14    H8    37   37    5    0     119.863    120.571     -0.708      0.006      0.563
 C19  C18 #14    H8    37   37    5    0     119.494    120.571     -1.077      0.014      0.563
 C18  C19 #15    C20   37   37   63    0     119.174    111.243      7.931      0.623      0.478
 C18  C19 #15    H9    37   37    5    0     120.322    120.571     -0.249      0.001      0.563
 C20  C19 #15    H9    63   37    5    0     120.504    121.238     -0.734      0.008      0.702
 S1   C20 #16    C15   44   63   64    0     113.193    108.480      4.713      0.402      0.853
 S1   C20 #16    C19   44   63   37    0     126.080    133.930     -7.850      1.089      0.764
 C15  C20 #16    C19   64   63   37    0     120.727    122.881     -2.154      0.070      0.679

     TOTAL ANGLE STRAIN ENERGY =     6.2480


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C20   78   44   63    0      90.590      4.320     -0.006     -0.020      0.300
 C20  S1 #1      C7    63   44   78    0      90.590      4.320      0.016      0.053      0.300
 C13  N5 #2      C14   63   39   78    0     108.950      3.150      0.010      0.025      0.300
 C14  N5 #2      C13   78   39   63    0     108.950      3.150      0.005      0.011      0.300
 C13  N5 #2      H1    63   39   23    0     127.372     -0.398      0.010     -0.004      0.422
 H1   N5 #2      C13   23   39   63    0     127.372     -0.398     -0.001      0.000     -0.131
 C14  N5 #2      H1    78   39   23    0     123.678     -0.322      0.005     -0.001      0.300
 H1   N5 #2      C14   23   39   78    0     123.678     -0.322     -0.001      0.000      0.100
 S1   C7 #3      C8    44   78   64    0     139.320     -3.269     -0.006      0.025      0.500
 C8   C7 #3      S1    64   78   44    0     139.320     -3.269      0.007     -0.016      0.300
 S1   C7 #3      C14   44   78   78    0     112.172      0.470     -0.006     -0.004      0.500
 C14  C7 #3      S1    78   78   44    0     112.172      0.470     -0.013     -0.005      0.300
 C8   C7 #3      C14   64   78   78    0     108.508     -3.326      0.007     -0.016      0.300
 C14  C7 #3      C8    78   78   64    0     108.508     -3.326     -0.013      0.034      0.300
 C7   C8 #4      C9    78   64   37    0     134.757     -0.675      0.007     -0.003      0.300
 C9   C8 #4      C7    37   64   78    0     134.757     -0.675      0.028     -0.014      0.300
 C7   C8 #4      C13   78   64   63    0     105.605      0.429      0.007      0.002      0.300
 C13  C8 #4      C7    63   64   78    0     105.605      0.429      0.019      0.006      0.300
 C9   C8 #4      C13   37   64   63    0     119.639      1.673      0.028      0.007      0.059
 C13  C8 #4      C9    63   64   37    0     119.639      1.673      0.019      0.024      0.299
 C8   C9 #5      C10   64   37   37    0     118.901      6.334      0.028     -0.100     -0.229
 C10  C9 #5      C8    37   37   64    0     118.901      6.334      0.025     -0.090     -0.229
 C8   C9 #5      H2    64   37    5    0     120.629     -0.817      0.028     -0.021      0.364
 H2   C9 #5      C8     5   37   64    0     120.629     -0.817      0.002     -0.001      0.167
 C10  C9 #5      H2    37   37    5    0     120.470     -0.101      0.025     -0.002      0.250
 H2   C9 #5      C10    5   37   37    0     120.470     -0.101      0.002      0.000      0.279
 C9   C10 #6     C11   37   37   37    0     120.674      0.697      0.025     -0.018     -0.411
 C11  C10 #6     C9    37   37   37    0     120.674      0.697      0.020     -0.014     -0.411
 C9   C10 #6     H3    37   37    5    0     119.529     -1.042      0.025     -0.016      0.250
 H3   C10 #6     C9     5   37   37    0     119.529     -1.042      0.003     -0.002      0.279
 C11  C10 #6     H3    37   37    5    0     119.796     -0.775      0.020     -0.010      0.250
 H3   C10 #6     C11    5   37   37    0     119.796     -0.775      0.003     -0.002      0.279
 C10  C11 #7     C12   37   37   37    0     121.148      1.171      0.020     -0.024     -0.411
 C12  C11 #7     C10   37   37   37    0     121.148      1.171      0.025     -0.030     -0.411
 C10  C11 #7     H4    37   37    5    0     119.488     -1.083      0.020     -0.013      0.250
 H4   C11 #7     C10    5   37   37    0     119.488     -1.083      0.004     -0.003      0.279
 C12  C11 #7     H4    37   37    5    0     119.364     -1.207      0.025     -0.019      0.250
 H4   C11 #7     C12    5   37   37    0     119.364     -1.207      0.004     -0.003      0.279
 C11  C12 #8     C13   37   37   63    0     117.776      6.533      0.025     -0.071     -0.173
 C13  C12 #8     C11   63   37   37    0     117.776      6.533      0.028     -0.100     -0.215
 C11  C12 #8     H5    37   37    5    0     120.682      0.111      0.025      0.002      0.250
 H5   C12 #8     C11    5   37   37    0     120.682      0.111      0.001      0.000      0.279
 C13  C12 #8     H5    63   37    5    0     121.542      0.304      0.028      0.009      0.434
 H5   C12 #8     C13    5   37   63    0     121.542      0.304      0.001      0.000      0.216
 N5   C13 #9     C8    39   63   64    0     108.517      1.262      0.010      0.014      0.422
 C8   C13 #9     N5    64   63   39    0     108.517      1.262      0.019      0.025      0.409
 N5   C13 #9     C12   39   63   37    0     129.621     -2.425      0.010     -0.033      0.523
 C12  C13 #9     N5    37   63   39    0     129.621     -2.425      0.028     -0.031      0.178
 C8   C13 #9     C12   64   63   37    0     121.863     -1.018      0.019     -0.024      0.497
 C12  C13 #9     C8    37   63   64    0     121.863     -1.018      0.028      0.003     -0.045
 N5   C14 #10    C7    39   78   78    0     108.421     -1.005      0.005     -0.004      0.300
 C7   C14 #10    N5    78   78   39    0     108.421     -1.005     -0.013      0.010      0.300
 N5   C14 #10    C15   39   78   64    0     137.100     -1.614      0.005     -0.006      0.300
 C15  C14 #10    N5    64   78   39    0     137.100     -1.614      0.005     -0.006      0.300
 C7   C14 #10    C15   78   78   64    0     114.479      2.645     -0.013     -0.027      0.300
 C15  C14 #10    C7    64   78   78    0     114.479      2.645      0.005      0.009      0.300
 C14  C15 #11    C16   78   64   37    0     131.316     -4.116      0.005     -0.014      0.300
 C16  C15 #11    C14   37   64   78    0     131.316     -4.116      0.035     -0.109      0.300
 C14  C15 #11    C20   78   64   63    0     109.566      4.390      0.005      0.015      0.300
 C20  C15 #11    C14   63   64   78    0     109.566      4.390      0.022      0.072      0.300
 C16  C15 #11    C20   37   64   63    0     119.119      1.153      0.035      0.006      0.059
 C20  C15 #11    C16   63   64   37    0     119.119      1.153      0.022      0.019      0.299
 C15  C16 #12    C17   64   37   37    0     119.958      7.391      0.035     -0.149     -0.229
 C17  C16 #12    C15   37   37   64    0     119.958      7.391      0.024     -0.101     -0.229
 C15  C16 #12    H6    64   37    5    0     120.385     -1.061      0.035     -0.034      0.364
 H6   C16 #12    C15    5   37   64    0     120.385     -1.061      0.002     -0.001      0.167
 C17  C16 #12    H6    37   37    5    0     119.657     -0.914      0.024     -0.014      0.250
 H6   C16 #12    C17    5   37   37    0     119.657     -0.914      0.002     -0.002      0.279
 C16  C17 #13    C18   37   37   37    0     120.379      0.402      0.024     -0.010     -0.411
 C18  C17 #13    C16   37   37   37    0     120.379      0.402      0.014     -0.006     -0.411
 C16  C17 #13    H7    37   37    5    0     119.733     -0.838      0.024     -0.012      0.250
 H7   C17 #13    C16    5   37   37    0     119.733     -0.838      0.003     -0.002      0.279
 C18  C17 #13    H7    37   37    5    0     119.888     -0.683      0.014     -0.006      0.250
 H7   C17 #13    C18    5   37   37    0     119.888     -0.683      0.003     -0.002      0.279
 C17  C18 #14    C19   37   37   37    0     120.642      0.665      0.014     -0.010     -0.411
 C19  C18 #14    C17   37   37   37    0     120.642      0.665      0.023     -0.016     -0.411
 C17  C18 #14    H8    37   37    5    0     119.863     -0.708      0.014     -0.006      0.250
 H8   C18 #14    C17    5   37   37    0     119.863     -0.708      0.004     -0.002      0.279
 C19  C18 #14    H8    37   37    5    0     119.494     -1.077      0.023     -0.016      0.250
 H8   C18 #14    C19    5   37   37    0     119.494     -1.077      0.004     -0.003      0.279
 C18  C19 #15    C20   37   37   63    0     119.174      7.931      0.023     -0.081     -0.173
 C20  C19 #15    C18   63   37   37    0     119.174      7.931      0.038     -0.164     -0.215
 C18  C19 #15    H9    37   37    5    0     120.322     -0.249      0.023     -0.004      0.250
 H9   C19 #15    C18    5   37   37    0     120.322     -0.249      0.003      0.000      0.279
 C20  C19 #15    H9    63   37    5    0     120.504     -0.734      0.038     -0.031      0.434
 H9   C19 #15    C20    5   37   63    0     120.504     -0.734      0.003     -0.001      0.216
 S1   C20 #16    C15   44   63   64    0     113.193      4.713      0.016      0.113      0.581
 C15  C20 #16    S1    64   63   44    0     113.193      4.713      0.022      0.110      0.426
 S1   C20 #16    C19   44   63   37    0     126.080     -7.850      0.016     -0.162      0.500
 C19  C20 #16    S1    37   63   44    0     126.080     -7.850      0.038     -0.226      0.300
 C15  C20 #16    C19   64   63   37    0     120.727     -2.154      0.022     -0.059      0.497
 C19  C20 #16    C15   37   63   64    0     120.727     -2.154      0.038      0.009     -0.045

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3898


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C13  N5   C14  H1 #17        63 39 78 23         0.000       0.000      0.020
 C13  N5   H1   C14 #10       63 39 23 78         0.000       0.000      0.020
 C14  N5   H1   C13 #9        78 39 23 63         0.000       0.000      0.020
 S1   C7   C8   C14 #10       44 78 64 78         0.000       0.000      0.045
 S1   C7   C14  C8 #4         44 78 78 64         0.000       0.000      0.045
 C8   C7   C14  S1 #1         64 78 78 44         0.000       0.000      0.045
 C7   C8   C9   C13 #9        78 64 37 63         0.000       0.000      0.040
 C7   C8   C13  C9 #5         78 64 63 37         0.000       0.000      0.040
 C9   C8   C13  C7 #3         37 64 63 78         0.000       0.000      0.040
 C8   C9   C10  H2 #18        64 37 37  5         0.000       0.000      0.012
 C8   C9   H2   C10 #6        64 37  5 37         0.000       0.000      0.012
 C10  C9   H2   C8 #4         37 37  5 64         0.000       0.000      0.012
 C9   C10  C11  H3 #19        37 37 37  5         0.000       0.000      0.015
 C9   C10  H3   C11 #7        37 37  5 37         0.000       0.000      0.015
 C11  C10  H3   C9 #5         37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H4 #20        37 37 37  5         0.000       0.000      0.015
 C10  C11  H4   C12 #8        37 37  5 37         0.000       0.000      0.015
 C12  C11  H4   C10 #6        37 37  5 37         0.000       0.000      0.015
 C11  C12  C13  H5 #21        37 37 63  5         0.000       0.000      0.008
 C11  C12  H5   C13 #9        37 37  5 63         0.000       0.000      0.008
 C13  C12  H5   C11 #7        63 37  5 37         0.000       0.000      0.008
 N5   C13  C8   C12 #8        39 63 64 37         0.000       0.000      0.010
 N5   C13  C12  C8 #4         39 63 37 64         0.000       0.000      0.010
 C8   C13  C12  N5 #2         64 63 37 39         0.000       0.000      0.010
 N5   C14  C7   C15 #11       39 78 78 64         0.000       0.000      0.045
 N5   C14  C15  C7 #3         39 78 64 78         0.000       0.000      0.045
 C7   C14  C15  N5 #2         78 78 64 39         0.000       0.000      0.045
 C14  C15  C16  C20 #16       78 64 37 63         0.000       0.000      0.040
 C14  C15  C20  C16 #12       78 64 63 37         0.000       0.000      0.040
 C16  C15  C20  C14 #10       37 64 63 78         0.000       0.000      0.040
 C15  C16  C17  H6 #22        64 37 37  5         0.000       0.000      0.012
 C15  C16  H6   C17 #13       64 37  5 37         0.000       0.000      0.012
 C17  C16  H6   C15 #11       37 37  5 64         0.000       0.000      0.012
 C16  C17  C18  H7 #23        37 37 37  5         0.000       0.000      0.015
 C16  C17  H7   C18 #14       37 37  5 37         0.000       0.000      0.015
 C18  C17  H7   C16 #12       37 37  5 37         0.000       0.000      0.015
 C17  C18  C19  H8 #24        37 37 37  5         0.000       0.000      0.015
 C17  C18  H8   C19 #15       37 37  5 37         0.000       0.000      0.015
 C19  C18  H8   C17 #13       37 37  5 37         0.000       0.000      0.015
 C18  C19  C20  H9 #25        37 37 63  5         0.000       0.000      0.008
 C18  C19  H9   C20 #16       37 37  5 63         0.000       0.000      0.008
 C20  C19  H9   C18 #14       63 37  5 37         0.000       0.000      0.008
 S1   C20  C15  C19 #15       44 63 64 37         0.000       0.000      0.050
 S1   C20  C19  C15 #11       44 63 37 64         0.000       0.000      0.050
 C15  C20  C19  S1 #1         64 63 37 44         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C7 #3      C8 #4      C9       44  78  64  37     0       0.000     0.000   0.000   6.000   0.000
 S1   C7 #3      C8 #4      C13      44  78  64  63     0    -180.000     0.000   0.000   6.000   0.000
 S1   C7 #3      C14 #10    N5       44  78  78  39     0    -180.000     0.000   0.000   7.000   0.000
 S1   C7 #3      C14 #10    C15      44  78  78  64     0       0.000     0.000   0.000   7.000   0.000
 S1   C20 #16    C15 #11    C14      44  63  64  78     0       0.001     0.000   0.000   7.000   0.000
 S1   C20 #16    C15 #11    C16      44  63  64  37     0    -179.999     0.000   0.000   7.000   0.000
 S1   C20 #16    C19 #15    C18      44  63  37  37     0     179.999     0.000   0.000   7.000   0.000
 S1   C20 #16    C19 #15    H9       44  63  37   5     0      -0.003     0.000   0.000   7.000   0.000
 N5   C13 #9     C8 #4      C7       39  63  64  78     0       0.000     0.000   0.000   7.000   0.000
 N5   C13 #9     C8 #4      C9       39  63  64  37     0     180.000     0.000   0.000   7.000   0.000
 N5   C13 #9     C12 #8     C11      39  63  37  37     0     180.000     0.000   0.000   7.000   0.000
 N5   C13 #9     C12 #8     H5       39  63  37   5     0       0.000     0.000   0.000   7.000   0.000
 N5   C14 #10    C7 #3      C8       39  78  78  64     0       0.000     0.000   0.000   7.000   0.000
 N5   C14 #10    C15 #11    C16      39  78  64  37     0      -0.001     0.000   0.000   6.000   0.000
 N5   C14 #10    C15 #11    C20      39  78  64  63     0     179.999     0.000   0.000   6.000   0.000
 C7   S1 #1      C20 #16    C15      78  44  63  64     0      -0.001     0.000   0.000   7.000   0.000
 C7   S1 #1      C20 #16    C19      78  44  63  37     0    -179.998     0.000   0.000   7.000   0.000
 C7   C8 #4      C9 #5      C10      78  64  37  37     0     180.000     0.000   0.000   7.000   0.000
 C7   C8 #4      C9 #5      H2       78  64  37   5     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #4      C13 #9     C12      78  64  63  37     0    -180.000     0.000   0.000   7.000   0.000
 C7   C14 #10    N5 #2      C13      78  78  39  63     0       0.000     0.000   0.000   3.600   0.000
 C7   C14 #10    N5 #2      H1       78  78  39  23     0     180.000     0.000   0.000   3.600   0.000
 C7   C14 #10    C15 #11    C16      78  78  64  37     0     179.999     0.000   0.000   6.000   0.000
 C7   C14 #10    C15 #11    C20      78  78  64  63     0       0.000     0.000   0.000   6.000   0.000
 C8   C7 #3      S1 #1      C20      64  78  44  63     0    -180.000     0.000   0.000   2.846   0.000
 C8   C7 #3      C14 #10    C15      64  78  78  64     0     180.000     0.000   0.000   7.000   0.000
 C8   C9 #5      C10 #6     C11      64  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C8   C9 #5      C10 #6     H3       64  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C13 #9     N5 #2      C14      64  63  39  78     0       0.000     0.000   0.000   4.000   0.000
 C8   C13 #9     N5 #2      H1       64  63  39  23     0    -180.000     0.000   0.000   4.000   0.000
 C8   C13 #9     C12 #8     C11      64  63  37  37     0       0.000     0.000   0.000   7.000   0.000
 C8   C13 #9     C12 #8     H5       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #4      C7 #3      C14      37  64  78  78     0    -180.000     0.000   0.000   6.000   0.000
 C9   C8 #4      C13 #9     C12      37  64  63  37     0       0.000     0.000   0.000   7.000   0.000
 C9   C10 #6     C11 #7     C12      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C9   C10 #6     C11 #7     H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C9 #5      C8 #4      C13      37  37  64  63     0       0.000     0.000   0.000   7.000   0.000
 C10  C11 #7     C12 #8     C13      37  37  37  63     0       0.000     0.000   0.000   7.000   0.000
 C10  C11 #7     C12 #8     H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C11  C10 #6     C9 #5      H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C12  C11 #7     C10 #6     H3       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C12  C13 #9     N5 #2      C14      37  63  39  78     0    -180.000     0.000   0.000   4.000   0.000
 C12  C13 #9     N5 #2      H1       37  63  39  23     0       0.000     0.000   0.000   4.000   0.000
 C13  N5 #2      C14 #10    C15      63  39  78  64     0    -180.000     0.000   0.000   3.600   0.000
 C13  C8 #4      C7 #3      C14      63  64  78  78     0       0.000     0.000   0.000   6.000   0.000
 C13  C8 #4      C9 #5      H2       63  64  37   5     0     180.000     0.000   0.000   7.000   0.000
 C13  C12 #8     C11 #7     H4       63  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C14  C7 #3      S1 #1      C20      78  78  44  63     0       0.001     0.000   0.000   2.846   0.000
 C14  C15 #11    C16 #12    C17      78  64  37  37     0     179.999     0.000   0.000   7.000   0.000
 C14  C15 #11    C16 #12    H6       78  64  37   5     0       0.002     0.000   0.000   7.000   0.000
 C14  C15 #11    C20 #16    C19      78  64  63  37     0     179.998     0.000   0.000   7.000   0.000
 C15  C14 #10    N5 #2      H1       64  78  39  23     0       0.000     0.000   0.000   3.600   0.000
 C15  C16 #12    C17 #13    C18      64  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C15  C16 #12    C17 #13    H7       64  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C15  C20 #16    C19 #15    C18      64  63  37  37     0       0.002     0.000   0.000   7.000   0.000
 C15  C20 #16    C19 #15    H9       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C16  C15 #11    C20 #16    C19      37  64  63  37     0      -0.001     0.000   0.000   7.000   0.000
 C16  C17 #13    C18 #14    C19      37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C16  C17 #13    C18 #14    H8       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C17  C16 #12    C15 #11    C20      37  37  64  63     0      -0.001     0.000   0.000   7.000   0.000
 C17  C18 #14    C19 #15    C20      37  37  37  63     0       0.000     0.000   0.000   7.000   0.000
 C17  C18 #14    C19 #15    H9       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C18  C17 #13    C16 #12    H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C19  C18 #14    C17 #13    H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C20  C15 #11    C16 #12    H6       63  64  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C20  C19 #15    C18 #14    H8       63  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 H2   C9 #5      C10 #6     H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C10 #6     C11 #7     H4        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H4   C11 #7     C12 #8     H5        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C16 #12    C17 #13    H7        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H7   C17 #13    C18 #14    H8        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H8   C18 #14    C19 #15    H9        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.939    23.126    48.389   -25.263     2.813     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #2      S1 #1       3.797   -0.046    0.466   -0.512    0.384  4.198  0.133 
 C9 #5      S1 #1       3.731    0.080    0.739   -0.659    1.077  4.286  0.134 
 C9 #5      N5 #2       3.574    0.036    0.370   -0.334    0.561  4.095  0.069 
 C10 #6     S1 #1       5.100   -0.072    0.014   -0.085    1.054  4.286  0.134 
 C10 #6     N5 #2       4.131   -0.069    0.062   -0.130    0.648  4.095  0.069 
 C10 #6     C7 #3       3.815   -0.030    0.221   -0.251   -0.793  4.193  0.068 
 C11 #7     N5 #2       3.722   -0.029    0.227   -0.257    0.539  4.095  0.069 
 C11 #7     C7 #3       4.185   -0.068    0.069   -0.137   -0.964  4.193  0.068 
 C11 #7     C8 #4       2.790    4.029    5.902   -1.873    0.171  4.193  0.068 
 C12 #8     C7 #3       3.596    0.079    0.448   -0.369   -0.840  4.193  0.068 
 C12 #8     C9 #5       2.831    3.489    5.195   -1.707    1.945  4.193  0.068 
 C13 #9     S1 #1       3.976   -0.093    0.344   -0.437    1.022  4.286  0.134 
 C13 #9     C10 #6      2.773    4.270    6.216   -1.946    2.006  4.193  0.068 
 C14 #10    C9 #5       3.656    0.037    0.368   -0.331    0.514  4.193  0.068 
 C14 #10    C10 #6      4.609   -0.053    0.020   -0.073    0.545  4.193  0.068 
 C14 #10    C11 #7      4.587   -0.054    0.021   -0.075    0.548  4.193  0.068 
 C14 #10    C12 #8      3.608    0.070    0.430   -0.361    0.521  4.193  0.068 
 C15 #11    C8 #4       3.581    0.091    0.470   -0.379    0.012  4.193  0.068 
 C15 #11    C13 #9      3.656    0.037    0.368   -0.331    0.132  4.193  0.068 
 C16 #12    S1 #1       3.959   -0.087    0.362   -0.449    1.016  4.286  0.134 
 C16 #12    N5 #2       3.369    0.241    0.731   -0.490    0.594  4.095  0.069 
 C16 #12    C7 #3       3.720    0.004    0.299   -0.296   -0.812  4.193  0.068 
 C16 #12    C8 #4       4.848   -0.042    0.010   -0.052    0.132  4.193  0.068 
 C16 #12    C13 #9      4.644   -0.051    0.018   -0.069    1.609  4.193  0.068 
 C17 #13    S1 #1       4.520   -0.121    0.067   -0.189    1.188  4.286  0.134 
 C17 #13    N5 #2       4.739   -0.043    0.010   -0.053    0.566  4.095  0.069 
 C17 #13    C7 #3       4.748   -0.047    0.013   -0.060   -0.851  4.193  0.068 
 C17 #13    C14 #10     3.813   -0.029    0.223   -0.252    0.493  4.193  0.068 
 C18 #14    S1 #1       4.069   -0.118    0.258   -0.375    0.989  4.286  0.134 
 C18 #14    C7 #3       4.800   -0.044    0.012   -0.056   -0.842  4.193  0.068 
 C18 #14    C14 #10     4.216   -0.068    0.063   -0.131    0.595  4.193  0.068 
 C18 #14    C15 #11     2.806    3.807    5.612   -1.805    0.170  4.193  0.068 
 C19 #15    C7 #3       3.859   -0.041    0.192   -0.233   -0.784  4.193  0.068 
 C19 #15    C14 #10     3.644    0.045    0.383   -0.338    0.516  4.193  0.068 
 C19 #15    C16 #12     2.808    3.788    5.588   -1.799    1.961  4.193  0.068 
 C20 #16    N5 #2       3.674   -0.013    0.267   -0.280   -0.146  4.095  0.069 
 C20 #16    C8 #4       3.886   -0.046    0.176   -0.223   -0.033  4.193  0.068 
 C20 #16    C13 #9      4.415   -0.062    0.035   -0.097   -0.451  4.193  0.068 
 C20 #16    C17 #13     2.793    3.988    5.849   -1.861   -0.526  4.193  0.068 
 H1 #17     C7 #3       3.184   -0.024    0.072   -0.097    1.705  3.403  0.031 
 H1 #17     C8 #4       3.231   -0.027    0.060   -0.088   -0.266  3.403  0.031 
 H1 #17     C12 #8      2.894    0.048    0.228   -0.180   -3.426  3.403  0.031 
 H1 #17     C15 #11     2.982    0.012    0.160   -0.148   -0.288  3.403  0.031 
 H1 #17     C16 #12     3.321   -0.031    0.043   -0.073   -3.990  3.403  0.031 
 H2 #18     S1 #1       3.577   -0.020    0.144   -0.164   -1.497  3.929  0.044 
 H2 #18     C7 #3       2.967    0.211    0.453   -0.242    1.015  3.793  0.025 
 H2 #18     C11 #7      3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H2 #18     C12 #8      3.917   -0.024    0.016   -0.040   -1.883  3.793  0.025 
 H2 #18     C13 #9      3.411   -0.006    0.092   -0.098   -1.636  3.793  0.025 
 H3 #19     C8 #4       3.402   -0.005    0.095   -0.100   -0.141  3.793  0.025 
 H3 #19     C12 #8      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H3 #19     C13 #9      3.860   -0.024    0.020   -0.044   -1.931  3.793  0.025 
 H3 #19     H2 #18      2.485    0.051    0.189   -0.137    2.210  2.970  0.022 
 H4 #20     C8 #4       3.878   -0.024    0.019   -0.043   -0.165  3.793  0.025 
 H4 #20     C9 #5       3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H4 #20     C13 #9      3.386   -0.002    0.101   -0.103   -1.648  3.793  0.025 
 H4 #20     H3 #19      2.469    0.060    0.203   -0.143    2.224  2.970  0.022 
 H5 #21     N5 #2       2.848    0.236    0.511   -0.275   -0.701  3.633  0.028 
 H5 #21     C8 #4       3.431   -0.009    0.086   -0.094   -0.140  3.793  0.025 
 H5 #21     C9 #5       3.916   -0.024    0.016   -0.040   -1.884  3.793  0.025 
 H5 #21     C10 #6      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H5 #21     H1 #17      2.846   -0.021    0.017   -0.037    4.644  2.792  0.021 
 H5 #21     H4 #20      2.486    0.051    0.188   -0.137    2.209  2.970  0.022 
 H6 #22     N5 #2       3.240   -0.002    0.118   -0.120   -0.824  3.633  0.028 
 H6 #22     C14 #10     2.909    0.283    0.557   -0.275   -0.644  3.793  0.025 
 H6 #22     C18 #14     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H6 #22     C19 #15     3.894   -0.024    0.018   -0.041   -1.894  3.793  0.025 
 H6 #22     C20 #16     3.414   -0.006    0.091   -0.098    0.431  3.793  0.025 
 H6 #22     H1 #17      2.868   -0.020    0.015   -0.035    4.609  2.792  0.021 
 H7 #23     C15 #11     3.419   -0.007    0.090   -0.097   -0.140  3.793  0.025 
 H7 #23     C19 #15     3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H7 #23     C20 #16     3.880   -0.024    0.018   -0.042    0.507  3.793  0.025 
 H7 #23     H6 #22      2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H8 #24     C15 #11     3.894   -0.024    0.018   -0.041   -0.164  3.793  0.025 
 H8 #24     C16 #12     3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H8 #24     C20 #16     3.407   -0.005    0.094   -0.099    0.432  3.793  0.025 
 H8 #24     H7 #23      2.472    0.059    0.201   -0.142    2.222  2.970  0.022 
 H9 #25     S1 #1       3.019    0.499    0.990   -0.491   -1.327  3.929  0.044 
 H9 #25     C15 #11     3.426   -0.008    0.088   -0.095   -0.140  3.793  0.025 
 H9 #25     C16 #12     3.894   -0.024    0.018   -0.041   -1.894  3.793  0.025 
 H9 #25     C17 #13     3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H9 #25     H8 #24      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832115591

 
 
 New Structure Name/Conformational Index: VIGPEG

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        65    N2 #2        39    C1 #3        63    C2 #4         3
 N3 #5        10    C3 #6         3    N4 #7         9    C4 #8        64
 C5 #9        64    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C10 #14       1    C11 #15       1    O1 #16        7
 O2 #17        6    H1 #18        5    H2 #19       28    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 H16 #33      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5A    N2 #2       NPYL   C1 #3       C5A    C2 #4       C=ON
 N3 #5       NC=O   C3 #6       C=N    N4 #7       N=C    C4 #8       C5B 
 C5 #9       C5B    C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C10 #14     CR     C11 #15     CR     O1 #16      O=CN
 O2 #17      OR     H1 #18      HC     H2 #19      HNCO   H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 H16 #33     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.707    N2 #2      0.314    C1 #3     -0.302    C2 #4      0.716
 N3 #5     -0.490    C3 #6      0.450    N4 #7     -0.575    C4 #8      0.414
 C5 #9     -0.086    C6 #10     0.256    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.280    C10 #14    0.000    C11 #15    0.000    O1 #16    -0.570
 O2 #17    -0.680    H1 #18     0.150    H2 #19     0.370    H3 #20     0.060
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 N3 #5      0.000    C3 #6      0.000    N4 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    O1 #16     0.000
 O2 #17     0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 H16 #33    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -35.74854
 
 Bond Stretching          4.90703
 Angle Bending            8.13873
 Out-of-Plane Bending     0.00247
 Stretch-Bend             1.11280
 Bond Torsion
     Rotatable Bonds      4.44286
     Ring Bonds           1.06749
     Total Torsion        5.51035
 Nonbonded
     vdW Repulsion       67.27281
     vdW Attraction     -38.90777
     Net vdW             28.36504
 Electrostatic          -83.78497
 
     RMS gradient =  1.07E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         65   39     0      1.360    1.339    0.021     0.162     5.513
 N1 #1      C4 #8         65   64     0      1.326    1.335   -0.009     0.051     8.258
 N2 #2      C1 #3         39   63     0      1.379    1.364    0.015     0.096     6.301
 N2 #2      C6 #10        39    1     0      1.487    1.445    0.042     0.700     6.114
 C1 #3      C5 #9         63   64     0      1.373    1.377   -0.004     0.008     7.118
 C1 #3      H1 #18        63    5     0      1.081    1.080    0.001     0.000     5.531
 C2 #4      N3 #5          3   10     0      1.375    1.369    0.006     0.017     5.829
 C2 #4      C5 #9          3   64     1      1.427    1.431   -0.004     0.007     5.288
 C2 #4      O1 #16         3    7     0      1.225    1.222    0.003     0.007    12.950
 N3 #5      C3 #6         10    3     0      1.379    1.369    0.010     0.038     5.829
 N3 #5      H2 #19        10   28     0      1.009    1.015   -0.006     0.018     6.663
 C3 #6      N4 #7          3    9     0      1.294    1.290    0.004     0.013    10.077
 C3 #6      H3 #20         3    5     0      1.102    1.101    0.001     0.000     4.650
 N4 #7      C4 #8          9   64     1      1.394    1.396   -0.002     0.002     5.458
 C4 #8      C5 #9         64   64     0      1.391    1.418   -0.027     0.242     4.313
 C6 #10     C7 #11         1    1     0      1.551    1.508    0.043     0.514     4.258
 C6 #10     C8 #12         1    1     0      1.554    1.508    0.046     0.587     4.258
 C6 #10     C9 #13         1    1     0      1.586    1.508    0.078     1.618     4.258
 C7 #11     H4 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #11     H5 #22         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #11     H6 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     H7 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #12     H8 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     H9 #26         1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #13     C10 #14        1    1     0      1.539    1.508    0.031     0.280     4.258
 C9 #13     C11 #15        1    1     0      1.541    1.508    0.033     0.320     4.258
 C9 #13     O2 #17         1    6     0      1.442    1.418    0.024     0.193     5.047
 C10 #14    H10 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #14    H11 #28        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #14    H12 #29        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #15    H13 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #15    H14 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #15    H15 #32        1    5     0      1.097    1.093    0.004     0.005     4.766
 O2 #17     H16 #33        6   21     0      0.973    0.972    0.001     0.000     7.794

      TOTAL BOND STRAIN ENERGY =     4.9070


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C4    39   65   64    0     103.311    101.550      1.761      0.117      1.738
 N1   N2 #2      C1    65   39   63    0     112.424    112.087      0.337      0.003      1.284
 N1   N2 #2      C6    65   39    1    0     120.380    118.049      2.331      0.130      1.111
 C1   N2 #2      C6    63   39    1    0     127.196    123.380      3.816      0.265      0.854
 N2   C1 #3      C5    39   63   64    0     105.832    107.255     -1.423      0.036      0.813
 N2   C1 #3      H1    39   63    5    0     122.316    121.127      1.189      0.019      0.617
 C5   C1 #3      H1    64   63    5    0     131.838    131.721      0.117      0.000      0.577
 N3   C2 #4      C5    10    3   64    1     111.702    113.233     -1.531      0.057      1.098
 N3   C2 #4      O1    10    3    7    0     122.975    127.152     -4.177      0.357      0.907
 C5   C2 #4      O1    64    3    7    1     125.322    124.133      1.189      0.033      1.071
 C2   N3 #5      C3     3   10    3    0     123.244    120.274      2.970      0.134      0.709
 C2   N3 #5      H2     3   10   28    0     115.942    120.277     -4.335      0.244      0.575
 C3   N3 #5      H2     3   10   28    0     120.813    120.277      0.536      0.004      0.575
 N3   C3 #6      N4    10    3    9    0     126.870    120.697      6.173      0.883      1.105
 N3   C3 #6      H3    10    3    5    0     112.844    111.761      1.083      0.022      0.874
 N4   C3 #6      H3     9    3    5    0     120.286    119.491      0.795      0.009      0.623
 C3   N4 #7      C4     3    9   64    1     112.929    106.461      6.468      1.140      1.302
 N1   C4 #8      N4    65   64    9    1     123.000    119.529      3.471      0.283      1.098
 N1   C4 #8      C5    65   64   64    0     113.562    113.570     -0.008      0.000      0.916
 N4   C4 #8      C5     9   64   64    1     123.437    120.924      2.513      0.130      0.959
 C1   C5 #9      C2    63   64    3    1     133.312    124.890      8.422      1.212      0.828
 C1   C5 #9      C4    63   64   64    0     104.871    108.239     -3.368      0.220      0.866
 C2   C5 #9      C4     3   64   64    1     121.816    128.286     -6.470      0.742      0.774
 N2   C6 #10     C7    39    1    1    0     107.952    109.170     -1.218      0.030      0.927
 N2   C6 #10     C8    39    1    1    0     110.057    109.170      0.887      0.016      0.927
 N2   C6 #10     C9    39    1    1    0     110.219    109.170      1.049      0.022      0.927
 C7   C6 #10     C8     1    1    1    0     105.938    109.608     -3.670      0.258      0.851
 C7   C6 #10     C9     1    1    1    0     111.472    109.608      1.864      0.064      0.851
 C8   C6 #10     C9     1    1    1    0     111.076    109.608      1.468      0.040      0.851
 C6   C7 #11     H4     1    1    5    0     112.525    110.549      1.976      0.054      0.636
 C6   C7 #11     H5     1    1    5    0     110.856    110.549      0.307      0.001      0.636
 C6   C7 #11     H6     1    1    5    0     111.674    110.549      1.125      0.018      0.636
 H4   C7 #11     H5     5    1    5    0     106.905    108.836     -1.931      0.043      0.516
 H4   C7 #11     H6     5    1    5    0     107.389    108.836     -1.447      0.024      0.516
 H5   C7 #11     H6     5    1    5    0     107.207    108.836     -1.629      0.030      0.516
 C6   C8 #12     H7     1    1    5    0     111.717    110.549      1.168      0.019      0.636
 C6   C8 #12     H8     1    1    5    0     112.156    110.549      1.607      0.036      0.636
 C6   C8 #12     H9     1    1    5    0     111.180    110.549      0.631      0.006      0.636
 H7   C8 #12     H8     5    1    5    0     107.672    108.836     -1.164      0.015      0.516
 H7   C8 #12     H9     5    1    5    0     106.487    108.836     -2.349      0.063      0.516
 H8   C8 #12     H9     5    1    5    0     107.339    108.836     -1.497      0.026      0.516
 C6   C9 #13     C10    1    1    1    0     112.967    109.608      3.359      0.206      0.851
 C6   C9 #13     C11    1    1    1    0     113.237    109.608      3.629      0.239      0.851
 C6   C9 #13     O2     1    1    6    0     110.408    108.133      2.275      0.111      0.992
 C10  C9 #13     C11    1    1    1    0     107.617    109.608     -1.991      0.075      0.851
 C10  C9 #13     O2     1    1    6    0     105.831    108.133     -2.302      0.117      0.992
 C11  C9 #13     O2     1    1    6    0     106.301    108.133     -1.832      0.074      0.992
 C9   C10 #14    H10    1    1    5    0     111.785    110.549      1.236      0.021      0.636
 C9   C10 #14    H11    1    1    5    0     110.503    110.549     -0.046      0.000      0.636
 C9   C10 #14    H12    1    1    5    0     112.233    110.549      1.684      0.039      0.636
 H10  C10 #14    H11    5    1    5    0     105.328    108.836     -3.508      0.143      0.516
 H10  C10 #14    H12    5    1    5    0     108.811    108.836     -0.025      0.000      0.516
 H11  C10 #14    H12    5    1    5    0     107.876    108.836     -0.960      0.011      0.516
 C9   C11 #15    H13    1    1    5    0     112.276    110.549      1.727      0.041      0.636
 C9   C11 #15    H14    1    1    5    0     111.638    110.549      1.089      0.016      0.636
 C9   C11 #15    H15    1    1    5    0     110.508    110.549     -0.041      0.000      0.636
 H13  C11 #15    H14    5    1    5    0     108.710    108.836     -0.126      0.000      0.516
 H13  C11 #15    H15    5    1    5    0     107.681    108.836     -1.155      0.015      0.516
 H14  C11 #15    H15    5    1    5    0     105.741    108.836     -3.095      0.111      0.516
 C9   O2 #17     H16    1    6   21    0     109.082    106.503      2.579      0.114      0.793

     TOTAL ANGLE STRAIN ENERGY =     8.1387


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C4    39   65   64    0     103.311      1.761      0.021      0.048      0.528
 C4   N1 #1      N2    64   65   39    0     103.311      1.761     -0.009     -0.026      0.644
 N1   N2 #2      C1    65   39   63    0     112.424      0.337      0.021      0.009      0.506
 C1   N2 #2      N1    63   39   65    0     112.424      0.337      0.015      0.009      0.741
 N1   N2 #2      C6    65   39    1    0     120.380      2.331      0.021      0.036      0.300
 C6   N2 #2      N1     1   39   65    0     120.380      2.331      0.042      0.073      0.300
 C1   N2 #2      C6    63   39    1    0     127.196      3.816      0.015      0.071      0.500
 C6   N2 #2      C1     1   39   63    0     127.196      3.816      0.042      0.125      0.313
 N2   C1 #3      C5    39   63   64    0     105.832     -1.423      0.015     -0.022      0.422
 C5   C1 #3      N2    64   63   39    0     105.832     -1.423     -0.004      0.006      0.409
 N2   C1 #3      H1    39   63    5    0     122.316      1.189      0.015      0.029      0.654
 H1   C1 #3      N2     5   63   39    0     122.316      1.189      0.001      0.000      0.009
 C5   C1 #3      H1    64   63    5    0     131.838      0.117     -0.004      0.000      0.370
 H1   C1 #3      C5     5   63   64    0     131.838      0.117      0.001      0.000      0.055
 N3   C2 #4      C5    10    3   64    2     111.702     -1.531      0.006     -0.007      0.300
 C5   C2 #4      N3    64    3   10    2     111.702     -1.531     -0.004      0.005      0.300
 N3   C2 #4      O1    10    3    7    0     122.975     -4.177      0.006     -0.024      0.353
 O1   C2 #4      N3     7    3   10    0     122.975     -4.177      0.003     -0.022      0.771
 C5   C2 #4      O1    64    3    7    2     125.322      1.189     -0.004     -0.004      0.300
 O1   C2 #4      C5     7    3   64    2     125.322      1.189      0.003      0.002      0.300
 C2   N3 #5      C3     3   10    3    0     123.244      2.970      0.006     -0.011     -0.219
 C3   N3 #5      C2     3   10    3    0     123.244      2.970      0.010     -0.016     -0.219
 C2   N3 #5      H2     3   10   28    0     115.942     -4.335      0.006     -0.010      0.137
 H2   N3 #5      C2    28   10    3    0     115.942     -4.335     -0.006      0.004      0.066
 C3   N3 #5      H2     3   10   28    0     120.813      0.536      0.010      0.002      0.137
 H2   N3 #5      C3    28   10    3    0     120.813      0.536     -0.006     -0.001      0.066
 N3   C3 #6      N4    10    3    9    0     126.870      6.173      0.010      0.045      0.300
 N4   C3 #6      N3     9    3   10    0     126.870      6.173      0.004      0.020      0.300
 N3   C3 #6      H3    10    3    5    0     112.844      1.083      0.010      0.016      0.619
 H3   C3 #6      N3     5    3   10    0     112.844      1.083      0.001      0.001      0.169
 N4   C3 #6      H3     9    3    5    0     120.286      0.795      0.004      0.006      0.669
 H3   C3 #6      N4     5    3    9    0     120.286      0.795      0.001      0.000      0.037
 C3   N4 #7      C4     3    9   64    2     112.929      6.468      0.004      0.020      0.300
 C4   N4 #7      C3    64    9    3    2     112.929      6.468     -0.002     -0.011      0.300
 N1   C4 #8      N4    65   64    9    1     123.000      3.471     -0.009     -0.024      0.300
 N4   C4 #8      N1     9   64   65    1     123.000      3.471     -0.002     -0.006      0.300
 N1   C4 #8      C5    65   64   64    0     113.562     -0.008     -0.009      0.000      0.403
 C5   C4 #8      N1    64   64   65    0     113.562     -0.008     -0.027      0.000      0.079
 N4   C4 #8      C5     9   64   64    1     123.437      2.513     -0.002     -0.004      0.300
 C5   C4 #8      N4    64   64    9    1     123.437      2.513     -0.027     -0.052      0.300
 C1   C5 #9      C2    63   64    3    1     133.312      8.422     -0.004     -0.025      0.300
 C2   C5 #9      C1     3   64   63    1     133.312      8.422     -0.004     -0.026      0.300
 C1   C5 #9      C4    63   64   64    0     104.871     -3.368     -0.004      0.007      0.206
 C4   C5 #9      C1    64   64   63    0     104.871     -3.368     -0.027      0.007      0.030
 C2   C5 #9      C4     3   64   64    1     121.816     -6.470     -0.004      0.020      0.300
 C4   C5 #9      C2    64   64    3    1     121.816     -6.470     -0.027      0.133      0.300
 N2   C6 #10     C7    39    1    1    0     107.952     -1.218      0.042     -0.076      0.595
 C7   C6 #10     N2     1    1   39    0     107.952     -1.218      0.043     -0.019      0.144
 N2   C6 #10     C8    39    1    1    0     110.057      0.887      0.042      0.055      0.595
 C8   C6 #10     N2     1    1   39    0     110.057      0.887      0.046      0.015      0.144
 N2   C6 #10     C9    39    1    1    0     110.219      1.049      0.042      0.065      0.595
 C9   C6 #10     N2     1    1   39    0     110.219      1.049      0.078      0.030      0.144
 C7   C6 #10     C8     1    1    1    0     105.938     -3.670      0.043     -0.081      0.206
 C8   C6 #10     C7     1    1    1    0     105.938     -3.670      0.046     -0.087      0.206
 C7   C6 #10     C9     1    1    1    0     111.472      1.864      0.043      0.041      0.206
 C9   C6 #10     C7     1    1    1    0     111.472      1.864      0.078      0.076      0.206
 C8   C6 #10     C9     1    1    1    0     111.076      1.468      0.046      0.035      0.206
 C9   C6 #10     C8     1    1    1    0     111.076      1.468      0.078      0.060      0.206
 C6   C7 #11     H4     1    1    5    0     112.525      1.976      0.043      0.048      0.227
 H4   C7 #11     C6     5    1    1    0     112.525      1.976      0.002      0.001      0.070
 C6   C7 #11     H5     1    1    5    0     110.856      0.307      0.043      0.007      0.227
 H5   C7 #11     C6     5    1    1    0     110.856      0.307      0.004      0.000      0.070
 C6   C7 #11     H6     1    1    5    0     111.674      1.125      0.043      0.027      0.227
 H6   C7 #11     C6     5    1    1    0     111.674      1.125      0.002      0.000      0.070
 H4   C7 #11     H5     5    1    5    0     106.905     -1.931      0.002     -0.001      0.115
 H5   C7 #11     H4     5    1    5    0     106.905     -1.931      0.004     -0.002      0.115
 H4   C7 #11     H6     5    1    5    0     107.389     -1.447      0.002     -0.001      0.115
 H6   C7 #11     H4     5    1    5    0     107.389     -1.447      0.002     -0.001      0.115
 H5   C7 #11     H6     5    1    5    0     107.207     -1.629      0.004     -0.002      0.115
 H6   C7 #11     H5     5    1    5    0     107.207     -1.629      0.002     -0.001      0.115
 C6   C8 #12     H7     1    1    5    0     111.717      1.168      0.046      0.031      0.227
 H7   C8 #12     C6     5    1    1    0     111.717      1.168      0.002      0.000      0.070
 C6   C8 #12     H8     1    1    5    0     112.156      1.607      0.046      0.042      0.227
 H8   C8 #12     C6     5    1    1    0     112.156      1.607      0.002      0.001      0.070
 C6   C8 #12     H9     1    1    5    0     111.180      0.631      0.046      0.016      0.227
 H9   C8 #12     C6     5    1    1    0     111.180      0.631      0.004      0.000      0.070
 H7   C8 #12     H8     5    1    5    0     107.672     -1.164      0.002     -0.001      0.115
 H8   C8 #12     H7     5    1    5    0     107.672     -1.164      0.002     -0.001      0.115
 H7   C8 #12     H9     5    1    5    0     106.487     -2.349      0.002     -0.002      0.115
 H9   C8 #12     H7     5    1    5    0     106.487     -2.349      0.004     -0.003      0.115
 H8   C8 #12     H9     5    1    5    0     107.339     -1.497      0.002     -0.001      0.115
 H9   C8 #12     H8     5    1    5    0     107.339     -1.497      0.004     -0.002      0.115
 C6   C9 #13     C10    1    1    1    0     112.967      3.359      0.078      0.136      0.206
 C10  C9 #13     C6     1    1    1    0     112.967      3.359      0.031      0.054      0.206
 C6   C9 #13     C11    1    1    1    0     113.237      3.629      0.078      0.147      0.206
 C11  C9 #13     C6     1    1    1    0     113.237      3.629      0.033      0.063      0.206
 C6   C9 #13     O2     1    1    6    0     110.408      2.275      0.078      0.078      0.173
 O2   C9 #13     C6     6    1    1    0     110.408      2.275      0.024      0.056      0.417
 C10  C9 #13     C11    1    1    1    0     107.617     -1.991      0.031     -0.032      0.206
 C11  C9 #13     C10    1    1    1    0     107.617     -1.991      0.033     -0.034      0.206
 C10  C9 #13     O2     1    1    6    0     105.831     -2.302      0.031     -0.031      0.173
 O2   C9 #13     C10    6    1    1    0     105.831     -2.302      0.024     -0.057      0.417
 C11  C9 #13     O2     1    1    6    0     106.301     -1.832      0.033     -0.027      0.173
 O2   C9 #13     C11    6    1    1    0     106.301     -1.832      0.024     -0.045      0.417
 C9   C10 #14    H10    1    1    5    0     111.785      1.236      0.031      0.022      0.227
 H10  C10 #14    C9     5    1    1    0     111.785      1.236      0.002      0.000      0.070
 C9   C10 #14    H11    1    1    5    0     110.503     -0.046      0.031     -0.001      0.227
 H11  C10 #14    C9     5    1    1    0     110.503     -0.046      0.004      0.000      0.070
 C9   C10 #14    H12    1    1    5    0     112.233      1.684      0.031      0.030      0.227
 H12  C10 #14    C9     5    1    1    0     112.233      1.684      0.001      0.000      0.070
 H10  C10 #14    H11    5    1    5    0     105.328     -3.508      0.002     -0.002      0.115
 H11  C10 #14    H10    5    1    5    0     105.328     -3.508      0.004     -0.004      0.115
 H10  C10 #14    H12    5    1    5    0     108.811     -0.025      0.002      0.000      0.115
 H12  C10 #14    H10    5    1    5    0     108.811     -0.025      0.001      0.000      0.115
 H11  C10 #14    H12    5    1    5    0     107.876     -0.960      0.004     -0.001      0.115
 H12  C10 #14    H11    5    1    5    0     107.876     -0.960      0.001      0.000      0.115
 C9   C11 #15    H13    1    1    5    0     112.276      1.727      0.033      0.033      0.227
 H13  C11 #15    C9     5    1    1    0     112.276      1.727      0.001      0.000      0.070
 C9   C11 #15    H14    1    1    5    0     111.638      1.089      0.033      0.021      0.227
 H14  C11 #15    C9     5    1    1    0     111.638      1.089      0.001      0.000      0.070
 C9   C11 #15    H15    1    1    5    0     110.508     -0.041      0.033     -0.001      0.227
 H15  C11 #15    C9     5    1    1    0     110.508     -0.041      0.004      0.000      0.070
 H13  C11 #15    H14    5    1    5    0     108.710     -0.126      0.001      0.000      0.115
 H14  C11 #15    H13    5    1    5    0     108.710     -0.126      0.001      0.000      0.115
 H13  C11 #15    H15    5    1    5    0     107.681     -1.155      0.001      0.000      0.115
 H15  C11 #15    H13    5    1    5    0     107.681     -1.155      0.004     -0.001      0.115
 H14  C11 #15    H15    5    1    5    0     105.741     -3.095      0.001     -0.001      0.115
 H15  C11 #15    H14    5    1    5    0     105.741     -3.095      0.004     -0.004      0.115
 C9   O2 #17     H16    1    6   21    0     109.082      2.579      0.024      0.039      0.256
 H16  O2 #17     C9    21    6    1    0     109.082      2.579      0.001      0.001      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1128


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   N2   C1   C6 #10        65 39 63  1         0.061       0.000      0.020
 N1   N2   C6   C1 #3         65 39  1 63        -0.065       0.000      0.020
 C1   N2   C6   N1 #1         63 39  1 65         0.071       0.000      0.020
 N2   C1   C5   H1 #18        39 63 64  5         0.997       0.000      0.019
 N2   C1   H1   C5 #9         39 63  5 64        -1.135       0.001      0.019
 C5   C1   H1   N2 #2         64 63  5 39         1.287       0.001      0.019
 N3   C2   C5   O1 #16        10  3 64  7         0.261       0.000      0.116
 N3   C2   O1   C5 #9         10  3  7 64        -0.289       0.000      0.116
 C5   C2   O1   N3 #5         64  3  7 10         0.297       0.000      0.116
 C2   N3   C3   H2 #19         3 10  3 28        -0.355       0.000     -0.030
 C2   N3   H2   C3 #6          3 10 28  3         0.330       0.000     -0.030
 C3   N3   H2   C2 #4          3 10 28  3        -0.346       0.000     -0.030
 N3   C3   N4   H3 #20        10  3  9  5         0.000       0.000      0.130
 N3   C3   H3   N4 #7         10  3  5  9         0.000       0.000      0.130
 N4   C3   H3   N3 #5          9  3  5 10         0.000       0.000      0.130
 N1   C4   N4   C5 #9         65 64  9 64         0.153       0.000      0.040
 N1   C4   C5   N4 #7         65 64 64  9        -0.140       0.000      0.040
 N4   C4   C5   N1 #1          9 64 64 65         0.154       0.000      0.040
 C1   C5   C2   C4 #8         63 64  3 64        -0.434       0.000      0.040
 C1   C5   C4   C2 #4         63 64 64  3         0.327       0.000      0.040
 C2   C5   C4   C1 #3          3 64 64 63        -0.371       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0025


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C5       65  39  63  64     0       0.213     0.000   0.000   4.000   0.000
 N1   N2 #2      C1 #3      H1       65  39  63   5     0    -178.608     0.002   0.000   4.000   0.000
 N1   N2 #2      C6 #10     C7       65  39   1   1     0    -128.345     0.000   0.000   0.000   0.000
 N1   N2 #2      C6 #10     C8       65  39   1   1     0     -13.158     0.000   0.000   0.000   0.000
 N1   N2 #2      C6 #10     C9       65  39   1   1     0     109.691     0.000   0.000   0.000   0.000
 N1   C4 #8      N4 #7      C3       65  64   9   3     1    -179.515     0.000   0.000   1.800   0.000
 N1   C4 #8      C5 #9      C1       65  64  64  63     0       0.127     0.000   0.000   7.000   0.000
 N1   C4 #8      C5 #9      C2       65  64  64   3     0     179.743     0.000   0.000   7.000   0.000
 N2   N1 #1      C4 #8      N4       39  65  64   9     0     179.833     0.000   0.000   7.000   0.000
 N2   N1 #1      C4 #8      C5       39  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 N2   C1 #3      C5 #9      C2       39  63  64   3     0    -179.746     0.000   0.000   7.000   0.000
 N2   C1 #3      C5 #9      C4       39  63  64  64     0      -0.195     0.000   0.000   7.000   0.000
 N2   C6 #10     C7 #11     H4       39   1   1   5     0     -64.613     0.004   0.000   0.000   0.278
 N2   C6 #10     C7 #11     H5       39   1   1   5     0      55.048     0.005   0.000   0.000   0.278
 N2   C6 #10     C7 #11     H6       39   1   1   5     0     174.525     0.006   0.000   0.000   0.278
 N2   C6 #10     C8 #12     H7       39   1   1   5     0    -173.185     0.009   0.000   0.000   0.278
 N2   C6 #10     C8 #12     H8       39   1   1   5     0      65.818     0.006   0.000   0.000   0.278
 N2   C6 #10     C8 #12     H9       39   1   1   5     0     -54.373     0.006   0.000   0.000   0.278
 N2   C6 #10     C9 #13     C10      39   1   1   1     0     -49.686     0.021   0.000   0.000   0.300
 N2   C6 #10     C9 #13     C11      39   1   1   1     0    -172.348     0.012   0.000   0.000   0.300
 N2   C6 #10     C9 #13     O2       39   1   1   6     0      68.595     0.015   0.000   0.000   0.300
 C1   N2 #2      N1 #1      C4       63  39  65  64     0      -0.132     0.000   0.000   4.000   0.000
 C1   N2 #2      C6 #10     C7       63  39   1   1     0      51.737    -0.052   0.000  -0.080  -0.056
 C1   N2 #2      C6 #10     C8       63  39   1   1     0     166.924    -0.010   0.000  -0.080  -0.056
 C1   N2 #2      C6 #10     C9       63  39   1   1     0     -70.226    -0.075   0.000  -0.080  -0.056
 C1   C5 #9      C2 #4      N3       63  64   3  10     1     179.225     0.000   0.000   2.500   0.000
 C1   C5 #9      C2 #4      O1       63  64   3   7     1      -1.095     0.001   0.000   2.500   0.000
 C1   C5 #9      C4 #8      N4       63  64  64   9     0    -179.705     0.000   0.000   7.000   0.000
 C2   N3 #5      C3 #6      N4        3  10   3   9     0      -0.221     0.000   0.000   6.000   0.000
 C2   N3 #5      C3 #6      H3        3  10   3   5     0     179.737     0.000  -0.751   5.348   0.209
 C2   C5 #9      C1 #3      H1        3  64  63   5     0      -1.084     0.003   0.000   7.000   0.000
 C2   C5 #9      C4 #8      N4        3  64  64   9     0      -0.089     0.000   0.000   7.000   0.000
 N3   C2 #4      C5 #9      C4       10   3  64  64     1      -0.265     0.000   0.000   2.500   0.000
 N3   C3 #6      N4 #7      C4       10   3   9  64     0      -0.159     0.000   0.000  16.000   0.000
 C3   N3 #5      C2 #4      C5        3  10   3  64     2       0.414     0.000   0.000   6.000   0.000
 C3   N3 #5      C2 #4      O1        3  10   3   7     0    -179.275     0.000   0.776  -0.585  -0.145
 C3   N4 #7      C4 #8      C5        3   9  64  64     1       0.302     0.000   0.000   1.800   0.000
 N4   C3 #6      N3 #5      H2        9   3  10  28     0    -179.808     0.000   0.000   6.000   0.000
 C4   N1 #1      N2 #2      C6       64  65  39   1     0     179.939     0.000   0.000   4.000   0.000
 C4   N4 #7      C3 #6      H3       64   9   3   5     0     179.886     0.000   0.000  16.000   0.000
 C4   C5 #9      C1 #3      H1       64  64  63   5     0     178.467     0.005   0.000   7.000   0.000
 C4   C5 #9      C2 #4      O1       64  64   3   7     1     179.416     0.000   0.000   2.500   0.000
 C5   C1 #3      N2 #2      C6       64  63  39   1     0    -179.864     0.000   0.000   4.000   0.000
 C5   C2 #4      N3 #5      H2       64   3  10  28     2    -179.981     0.000   0.000   6.000   0.000
 C6   N2 #2      C1 #3      H1        1  39  63   5     0       1.316     0.002   0.000   4.000   0.000
 C6   C9 #13     C10 #14    H10       1   1   1   5     0      63.320    -0.038   0.639  -0.630   0.264
 C6   C9 #13     C10 #14    H11       1   1   1   5     0    -179.720     0.000   0.639  -0.630   0.264
 C6   C9 #13     C10 #14    H12       1   1   1   5     0     -59.263     0.017   0.639  -0.630   0.264
 C6   C9 #13     C11 #15    H13       1   1   1   5     0      66.785    -0.078   0.639  -0.630   0.264
 C6   C9 #13     C11 #15    H14       1   1   1   5     0     -55.588     0.075   0.639  -0.630   0.264
 C6   C9 #13     C11 #15    H15       1   1   1   5     0    -172.973     0.002   0.639  -0.630   0.264
 C6   C9 #13     O2 #17     H16       1   1   6  21     0      83.086     0.343   0.000   0.270   0.237
 C7   C6 #10     C8 #12     H7        1   1   1   5     0     -56.729     0.056   0.639  -0.630   0.264
 C7   C6 #10     C8 #12     H8        1   1   1   5     0    -177.726     0.000   0.639  -0.630   0.264
 C7   C6 #10     C8 #12     H9        1   1   1   5     0      62.083    -0.022   0.639  -0.630   0.264
 C7   C6 #10     C9 #13     C10       1   1   1   1     0    -169.543     0.048   0.103   0.681   0.332
 C7   C6 #10     C9 #13     C11       1   1   1   1     0      67.795     0.668   0.103   0.681   0.332
 C7   C6 #10     C9 #13     O2        1   1   1   6     0     -51.261     0.534  -0.688   1.757   0.477
 C8   C6 #10     C7 #11     H4        1   1   1   5     0     177.518     0.000   0.639  -0.630   0.264
 C8   C6 #10     C7 #11     H5        1   1   1   5     0     -62.821    -0.032   0.639  -0.630   0.264
 C8   C6 #10     C7 #11     H6        1   1   1   5     0      56.656     0.057   0.639  -0.630   0.264
 C8   C6 #10     C9 #13     C10       1   1   1   1     0      72.564     0.721   0.103   0.681   0.332
 C8   C6 #10     C9 #13     C11       1   1   1   1     0     -50.098     0.507   0.103   0.681   0.332
 C8   C6 #10     C9 #13     O2        1   1   1   6     0    -169.154     0.094  -0.688   1.757   0.477
 C9   C6 #10     C7 #11     H4        1   1   1   5     0      56.573     0.059   0.639  -0.630   0.264
 C9   C6 #10     C7 #11     H5        1   1   1   5     0     176.235     0.001   0.639  -0.630   0.264
 C9   C6 #10     C7 #11     H6        1   1   1   5     0     -64.288    -0.050   0.639  -0.630   0.264
 C9   C6 #10     C8 #12     H7        1   1   1   5     0      64.471    -0.052   0.639  -0.630   0.264
 C9   C6 #10     C8 #12     H8        1   1   1   5     0     -56.526     0.060   0.639  -0.630   0.264
 C9   C6 #10     C8 #12     H9        1   1   1   5     0    -176.717     0.000   0.639  -0.630   0.264
 C10  C9 #13     C11 #15    H13       1   1   1   5     0     -58.798     0.024   0.639  -0.630   0.264
 C10  C9 #13     C11 #15    H14       1   1   1   5     0     178.829     0.000   0.639  -0.630   0.264
 C10  C9 #13     C11 #15    H15       1   1   1   5     0      61.444    -0.013   0.639  -0.630   0.264
 C10  C9 #13     O2 #17     H16       1   1   6  21     0    -154.350     0.142   0.000   0.270   0.237
 C11  C9 #13     C10 #14    H10       1   1   1   5     0    -170.937     0.003   0.639  -0.630   0.264
 C11  C9 #13     C10 #14    H11       1   1   1   5     0     -53.976     0.102   0.639  -0.630   0.264
 C11  C9 #13     C10 #14    H12       1   1   1   5     0      66.481    -0.075   0.639  -0.630   0.264
 C11  C9 #13     O2 #17     H16       1   1   6  21     0     -40.102     0.171   0.000   0.270   0.237
 O1   C2 #4      N3 #5      H2        7   3  10  28     0       0.330     0.981   1.435   4.975  -0.454
 O2   C9 #13     C10 #14    H10       6   1   1   5     0     -57.599     0.263  -0.654   1.072   0.279
 O2   C9 #13     C10 #14    H11       6   1   1   5     0      59.361     0.300  -0.654   1.072   0.279
 O2   C9 #13     C10 #14    H12       6   1   1   5     0     179.819     0.000  -0.654   1.072   0.279
 O2   C9 #13     C11 #15    H13       6   1   1   5     0    -171.819     0.031  -0.654   1.072   0.279
 O2   C9 #13     C11 #15    H14       6   1   1   5     0      65.808     0.437  -0.654   1.072   0.279
 O2   C9 #13     C11 #15    H15       6   1   1   5     0     -51.578     0.141  -0.654   1.072   0.279
 H2   N3 #5      C3 #6      H3       28  10   3   5     0       0.151     0.071  -0.388   5.972   0.459

   TOTAL TORSION STRAIN ENERGY =     5.5104


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -50.977    28.365    67.273   -38.908   -83.785     4.443

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N1 #1       3.611   -0.039    0.207   -0.245  -34.428  3.938  0.070 
 C2 #4      N2 #2       3.610   -0.026    0.239   -0.266   15.298  3.984  0.070 
 N3 #5      N1 #1       3.991   -0.070    0.052   -0.122   28.460  3.890  0.072 
 N3 #5      N2 #2       4.417   -0.052    0.016   -0.068  -11.439  3.938  0.072 
 N3 #5      C1 #3       3.669   -0.024    0.236   -0.260    9.896  4.055  0.068 
 C3 #6      N1 #1       3.489    0.007    0.313   -0.307  -22.384  3.938  0.070 
 C3 #6      N2 #2       4.315   -0.058    0.025   -0.083   10.750  3.984  0.070 
 C3 #6      C1 #3       3.993   -0.066    0.092   -0.158  -11.146  4.095  0.067 
 N4 #7      N2 #2       3.458    0.002    0.309   -0.308  -12.817  3.892  0.071 
 N4 #7      C1 #3       3.536    0.016    0.320   -0.303   12.043  4.015  0.066 
 N4 #7      C2 #4       2.911    1.112    2.015   -0.903  -34.624  3.892  0.069 
 C4 #8      N3 #5       2.670    4.449    6.450   -2.001  -18.563  4.055  0.068 
 C5 #9      C3 #6       2.664    4.909    7.038   -2.129   -3.551  4.095  0.067 
 C6 #10     C4 #8       3.530    0.052    0.391   -0.339    7.359  4.075  0.067 
 C6 #10     C5 #9       3.648   -0.010    0.264   -0.274   -1.480  4.075  0.067 
 C7 #11     N1 #1       3.568   -0.033    0.222   -0.255    0.000  3.914  0.070 
 C7 #11     C1 #3       3.034    1.139    2.037   -0.898    0.000  4.075  0.067 
 C7 #11     C4 #8       4.426   -0.055    0.023   -0.077    0.000  4.075  0.067 
 C7 #11     C5 #9       4.249   -0.062    0.039   -0.101    0.000  4.075  0.067 
 C8 #12     N1 #1       2.739    2.482    3.884   -1.402    0.000  3.914  0.070 
 C8 #12     C1 #3       3.821   -0.053    0.150   -0.203    0.000  4.075  0.067 
 C8 #12     C4 #8       4.039   -0.066    0.075   -0.141    0.000  4.075  0.067 
 C8 #12     C5 #9       4.611   -0.046    0.013   -0.059    0.000  4.075  0.067 
 C9 #13     N1 #1       3.490   -0.004    0.291   -0.295  -13.923  3.914  0.070 
 C9 #13     C1 #3       3.247    0.423    1.004   -0.581   -6.379  4.075  0.067 
 C9 #13     C4 #8       4.420   -0.055    0.023   -0.078    8.607  4.075  0.067 
 C9 #13     C5 #9       4.379   -0.057    0.026   -0.083   -1.805  4.075  0.067 
 C10 #14    N1 #1       3.453    0.014    0.330   -0.316    0.000  3.914  0.070 
 C10 #14    N2 #2       2.948    1.203    2.149   -0.946    0.000  3.961  0.070 
 C10 #14    C1 #3       3.656   -0.013    0.257   -0.270    0.000  4.075  0.067 
 C10 #14    C4 #8       4.266   -0.062    0.037   -0.099    0.000  4.075  0.067 
 C10 #14    C5 #9       4.430   -0.054    0.023   -0.077    0.000  4.075  0.067 
 C10 #14    C7 #11      3.963   -0.068    0.063   -0.130    0.000  3.938  0.068 
 C10 #14    C8 #12      3.228    0.256    0.749   -0.493    0.000  3.938  0.068 
 C11 #15    N2 #2       3.899   -0.070    0.085   -0.155    0.000  3.961  0.070 
 C11 #15    C7 #11      3.190    0.323    0.855   -0.533    0.000  3.938  0.068 
 C11 #15    C8 #12      3.009    0.819    1.594   -0.775    0.000  3.938  0.068 
 O1 #16     N2 #2       4.347   -0.043    0.011   -0.054  -13.517  3.776  0.068 
 O1 #16     C1 #3       3.077    0.486    1.068   -0.582   13.692  3.916  0.061 
 O1 #16     C3 #6       3.547   -0.053    0.144   -0.197  -17.759  3.776  0.066 
 O1 #16     N4 #7       4.135   -0.049    0.014   -0.064   26.004  3.655  0.072 
 O1 #16     C4 #8       3.603   -0.037    0.173   -0.209  -16.080  3.916  0.061 
 O2 #17     N1 #1       4.229   -0.049    0.014   -0.064   37.300  3.742  0.071 
 O2 #17     N2 #2       3.028    0.440    1.046   -0.606  -17.275  3.799  0.070 
 O2 #17     C1 #3       3.130    0.411    0.965   -0.554   21.414  3.936  0.063 
 O2 #17     C5 #9       4.370   -0.047    0.016   -0.063    4.393  3.936  0.063 
 O2 #17     C7 #11      2.920    0.678    1.391   -0.713    0.000  3.771  0.068 
 O2 #17     C8 #12      3.845   -0.067    0.053   -0.119    0.000  3.771  0.068 
 H1 #18     N1 #1       3.292   -0.019    0.080   -0.100   -7.901  3.563  0.030 
 H1 #18     C2 #4       3.082    0.046    0.206   -0.160    8.541  3.633  0.027 
 H1 #18     C4 #8       3.260    0.026    0.158   -0.132    4.670  3.793  0.025 
 H1 #18     C6 #10      2.868    0.178    0.423   -0.245    3.272  3.599  0.028 
 H1 #18     C7 #11      2.946    0.109    0.315   -0.206    0.000  3.599  0.028 
 H1 #18     C9 #13      3.269   -0.012    0.093   -0.105    4.202  3.599  0.028 
 H1 #18     O1 #16      3.174   -0.035    0.055   -0.090   -8.806  3.280  0.036 
 H1 #18     O2 #17      2.705    0.154    0.424   -0.270  -12.294  3.325  0.035 
 H2 #19     C4 #8       3.679   -0.026    0.011   -0.038   13.635  3.403  0.031 
 H2 #19     C5 #9       3.238   -0.028    0.059   -0.087   -2.410  3.403  0.031 
 H2 #19     O1 #16      2.486   -0.019    0.015   -0.034  -20.709  2.443  0.019 
 H3 #20     C2 #4       3.354   -0.018    0.075   -0.092    3.143  3.633  0.027 
 H3 #20     C4 #8       3.275    0.022    0.150   -0.128    1.860  3.793  0.025 
 H3 #20     C5 #9       3.761   -0.025    0.027   -0.052   -0.450  3.793  0.025 
 H3 #20     H2 #19      2.328    0.055    0.193   -0.138    2.325  2.792  0.021 
 H4 #21     N2 #2       2.774    0.348    0.674   -0.326    0.000  3.633  0.028 
 H4 #21     C1 #3       2.844    0.383    0.700   -0.317    0.000  3.793  0.025 
 H4 #21     C8 #12      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H4 #21     C9 #13      2.840    0.210    0.471   -0.261    0.000  3.599  0.028 
 H4 #21     C11 #15     3.557   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H4 #21     O2 #17      2.592    0.319    0.674   -0.355    0.000  3.325  0.035 
 H4 #21     H1 #18      2.378    0.127    0.310   -0.183    0.000  2.970  0.022 
 H5 #22     N1 #1       3.536   -0.030    0.033   -0.063    0.000  3.563  0.030 
 H5 #22     N2 #2       2.674    0.563    0.976   -0.413    0.000  3.633  0.028 
 H5 #22     C1 #3       3.207    0.045    0.191   -0.146    0.000  3.793  0.025 
 H5 #22     C8 #12      2.737    0.362    0.693   -0.331    0.000  3.599  0.028 
 H5 #22     C9 #13      3.551   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H6 #23     N2 #2       3.424   -0.024    0.060   -0.084    0.000  3.633  0.028 
 H6 #23     C8 #12      2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 H6 #23     C9 #13      2.888    0.158    0.392   -0.234    0.000  3.599  0.028 
 H6 #23     C11 #15     2.914    0.134    0.355   -0.221    0.000  3.599  0.028 
 H6 #23     O2 #17      3.302   -0.035    0.039   -0.074    0.000  3.325  0.035 
 H7 #24     N1 #1       3.831   -0.025    0.012   -0.037    0.000  3.563  0.030 
 H7 #24     N2 #2       3.450   -0.025    0.055   -0.080    0.000  3.633  0.028 
 H7 #24     C7 #11      2.698    0.439    0.801   -0.362    0.000  3.599  0.028 
 H7 #24     C9 #13      2.886    0.160    0.396   -0.235    0.000  3.599  0.028 
 H7 #24     C10 #14     3.709   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H7 #24     C11 #15     2.718    0.398    0.744   -0.346    0.000  3.599  0.028 
 H7 #24     H5 #22      3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #24     H6 #23      2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H8 #25     N1 #1       2.683    0.440    0.814   -0.374    0.000  3.563  0.030 
 H8 #25     N2 #2       2.820    0.274    0.567   -0.293    0.000  3.633  0.028 
 H8 #25     C4 #8       3.993   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H8 #25     C7 #11      3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H8 #25     C9 #13      2.829    0.223    0.491   -0.268    0.000  3.599  0.028 
 H8 #25     C10 #14     2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H8 #25     C11 #15     3.267   -0.011    0.094   -0.106    0.000  3.599  0.028 
 H9 #26     N1 #1       2.687    0.431    0.800   -0.370    0.000  3.563  0.030 
 H9 #26     N2 #2       2.717    0.458    0.830   -0.372    0.000  3.633  0.028 
 H9 #26     C1 #3       3.986   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H9 #26     C4 #8       3.904   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H9 #26     C7 #11      2.736    0.364    0.695   -0.331    0.000  3.599  0.028 
 H9 #26     C9 #13      3.552   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H9 #26     H5 #22      2.536    0.029    0.150   -0.120    0.000  2.970  0.022 
 H9 #26     H6 #23      3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #27    N1 #1       3.054    0.035    0.197   -0.162    0.000  3.563  0.030 
 H10 #27    N2 #2       2.667    0.581    1.001   -0.420    0.000  3.633  0.028 
 H10 #27    C1 #3       3.093    0.103    0.288   -0.185    0.000  3.793  0.025 
 H10 #27    C4 #8       3.566   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H10 #27    C5 #9       3.642   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H10 #27    C6 #10      2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H10 #27    C8 #12      3.712   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H10 #27    C11 #15     3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H10 #27    O2 #17      2.630    0.254    0.577   -0.323    0.000  3.325  0.035 
 H11 #28    C6 #10      3.557   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H11 #28    C11 #15     2.674    0.494    0.878   -0.384    0.000  3.599  0.028 
 H11 #28    O2 #17      2.626    0.260    0.587   -0.327    0.000  3.325  0.035 
 H12 #29    N1 #1       3.399   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H12 #29    N2 #2       3.261   -0.006    0.109   -0.115    0.000  3.633  0.028 
 H12 #29    C6 #10      2.874    0.172    0.413   -0.241    0.000  3.599  0.028 
 H12 #29    C8 #12      2.937    0.116    0.326   -0.210    0.000  3.599  0.028 
 H12 #29    C11 #15     2.802    0.259    0.543   -0.285    0.000  3.599  0.028 
 H12 #29    O2 #17      3.356   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H12 #29    H8 #25      2.290    0.229    0.462   -0.233    0.000  2.970  0.022 
 H13 #30    C6 #10      2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H13 #30    C7 #11      3.698   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H13 #30    C8 #12      2.755    0.332    0.649   -0.318    0.000  3.599  0.028 
 H13 #30    C10 #14     2.739    0.358    0.687   -0.329    0.000  3.599  0.028 
 H13 #30    O2 #17      3.359   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H13 #30    H7 #24      2.287    0.234    0.468   -0.235    0.000  2.970  0.022 
 H13 #30    H8 #25      2.793   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H13 #30    H11 #28     2.993   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H13 #30    H12 #29     2.609    0.007    0.107   -0.100    0.000  2.970  0.022 
 H14 #31    C6 #10      2.845    0.204    0.462   -0.258    0.000  3.599  0.028 
 H14 #31    C7 #11      2.851    0.196    0.451   -0.254    0.000  3.599  0.028 
 H14 #31    C8 #12      3.266   -0.011    0.094   -0.106    0.000  3.599  0.028 
 H14 #31    C10 #14     3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H14 #31    O2 #17      2.705    0.155    0.424   -0.270    0.000  3.325  0.035 
 H14 #31    H6 #23      2.266    0.267    0.516   -0.249    0.000  2.970  0.022 
 H14 #31    H7 #24      2.765   -0.016    0.053   -0.069    0.000  2.970  0.022 
 H15 #32    C6 #10      3.559   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H15 #32    C10 #14     2.736    0.364    0.696   -0.331    0.000  3.599  0.028 
 H15 #32    O2 #17      2.576    0.350    0.720   -0.370    0.000  3.325  0.035 
 H15 #32    H11 #28     2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H16 #33    N2 #2       3.618   -0.027    0.010   -0.037   11.370  3.299  0.034 
 H16 #33    C1 #3       3.702   -0.026    0.010   -0.036  -10.677  3.403  0.031 
 H16 #33    C6 #10      2.842    0.024    0.191   -0.167    8.805  3.276  0.033 
 H16 #33    C7 #11      2.785    0.051    0.241   -0.190    0.000  3.276  0.033 
 H16 #33    C10 #14     3.200   -0.033    0.044   -0.077    0.000  3.276  0.033 
 H16 #33    C11 #15     2.400    0.693    1.188   -0.495    0.000  3.276  0.033 
 H16 #33    H4 #21      2.317    0.061    0.203   -0.142    0.000  2.792  0.021 
 H16 #33    H6 #23      2.928   -0.020    0.011   -0.031    0.000  2.792  0.021 
 H16 #33    H14 #31     2.320    0.059    0.200   -0.141    0.000  2.792  0.021 
 H16 #33    H15 #32     2.560   -0.012    0.063   -0.074    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIGTUA

 RING  1 HAS   5 SUBRINGS
  SUBRING           3 IS A 3-MEMBERED RING
  SUBRING           4 IS A 3-MEMBERED RING
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  5 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  5 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    N2 #2        38    C1 #3        22    C2 #4        22
 C3 #5        22    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      22    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   N2 #2       NPYD   C1 #3       CR3R   C2 #4       CR3R
 C3 #5       CR3R   C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CR3R   H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    N2 #2     -0.620    C1 #3     -0.068    C2 #4     -0.100
 C3 #5     -0.068    C4 #6      0.278    C5 #7      0.310    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    C10 #12    0.310
 C11 #13    0.278    C12 #14   -0.100    H1 #15     0.100    H2 #16     0.100
 H3 #17     0.100    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    124.75411
 
 Bond Stretching          4.49280
 Angle Bending           43.05641
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.11325
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           4.90892
     Total Torsion        4.90892
 Nonbonded
     vdW Repulsion       45.03901
     vdW Attraction     -20.37806
     Net vdW             24.66095
 Electrostatic           49.74827
 
     RMS gradient =  5.17E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C4 #6         38   37     0      1.338    1.333    0.005     0.010     5.737
 N1 #1      C5 #7         38   37     0      1.351    1.333    0.018     0.131     5.737
 N2 #2      C10 #12       38   37     0      1.351    1.333    0.018     0.131     5.737
 N2 #2      C11 #13       38   37     0      1.338    1.333    0.005     0.010     5.737
 C1 #3      C2 #4         22   22     0      1.529    1.499    0.030     0.238     3.969
 C1 #3      C11 #13       22   37     0      1.509    1.471    0.038     0.424     4.481
 C1 #3      C12 #14       22   22     0      1.529    1.499    0.030     0.237     3.969
 C1 #3      H1 #15        22    5     0      1.078    1.082   -0.004     0.005     5.191
 C2 #4      C3 #5         22   22     0      1.529    1.499    0.030     0.238     3.969
 C2 #4      C12 #14       22   22     0      1.486    1.499   -0.013     0.051     3.969
 C2 #4      H2 #16        22    5     0      1.072    1.082   -0.010     0.035     5.191
 C3 #5      C4 #6         22   37     0      1.509    1.471    0.038     0.424     4.481
 C3 #5      C12 #14       22   22     0      1.529    1.499    0.030     0.238     3.969
 C3 #5      H3 #17        22    5     0      1.078    1.082   -0.004     0.005     5.191
 C4 #6      C11 #13       37   37     0      1.402    1.374    0.028     0.295     5.573
 C5 #7      C6 #8         37   37     0      1.388    1.374    0.014     0.079     5.573
 C5 #7      C10 #12       37   37     0      1.436    1.374    0.062     1.349     5.573
 C6 #8      C7 #9         37   37     0      1.396    1.374    0.022     0.185     5.573
 C6 #8      H4 #18        37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #9      C8 #10        37   37     0      1.389    1.374    0.015     0.089     5.573
 C7 #9      H5 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #10     C9 #11        37   37     0      1.396    1.374    0.022     0.185     5.573
 C8 #10     H6 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #11     C10 #12       37   37     0      1.388    1.374    0.014     0.079     5.573
 C9 #11     H7 #21        37    5     0      1.087    1.084    0.003     0.005     5.306
 C12 #14    H8 #22        22    5     0      1.072    1.082   -0.010     0.035     5.191

      TOTAL BOND STRAIN ENERGY =     4.4928


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   N1 #1      C5    37   38   37    0     113.978    115.406     -1.428      0.049      1.085
 C10  N2 #2      C11   37   38   37    0     113.978    115.406     -1.428      0.049      1.085
 C2   C1 #3      C11   22   22   37    0     109.123    120.135    -11.012      2.425      0.847
 C2   C1 #3      C12   22   22   22    3      58.153     60.000     -1.847      0.013      0.171
 C2   C1 #3      H1    22   22    5    0     120.628    117.875      2.753      0.095      0.583
 C11  C1 #3      C12   37   22   22    0     109.123    120.135    -11.012      2.425      0.847
 C11  C1 #3      H1    37   22    5    0     122.329    119.438      2.891      0.096      0.532
 C12  C1 #3      H1    22   22    5    0     120.628    117.875      2.753      0.095      0.583
 C1   C2 #4      C3    22   22   22    4      89.423     91.653     -2.230      0.136      1.225
 C1   C2 #4      C12   22   22   22    3      60.923     60.000      0.923      0.003      0.171
 C1   C2 #4      H2    22   22    5    0     131.066    117.875     13.191      2.019      0.583
 C3   C2 #4      C12   22   22   22    3      60.923     60.000      0.923      0.003      0.171
 C3   C2 #4      H2    22   22    5    0     131.066    117.875     13.191      2.019      0.583
 C12  C2 #4      H2    22   22    5    0     110.722    117.875     -7.153      0.687      0.583
 C2   C3 #5      C4    22   22   37    0     109.123    120.135    -11.012      2.425      0.847
 C2   C3 #5      C12   22   22   22    3      58.152     60.000     -1.848      0.013      0.171
 C2   C3 #5      H3    22   22    5    0     120.628    117.875      2.753      0.095      0.583
 C4   C3 #5      C12   37   22   22    0     109.123    120.135    -11.012      2.425      0.847
 C4   C3 #5      H3    37   22    5    0     122.329    119.438      2.891      0.095      0.532
 C12  C3 #5      H3    22   22    5    0     120.629    117.875      2.754      0.095      0.583
 N1   C4 #6      C3    38   37   22    0     132.002    124.494      7.508      1.059      0.904
 N1   C4 #6      C11   38   37   37    0     123.622    126.139     -2.517      0.084      0.596
 C3   C4 #6      C11   22   37   37    0     104.376    125.777    -21.401      9.290      0.805
 N1   C5 #7      C6    38   37   37    0     118.807    126.139     -7.332      0.738      0.596
 N1   C5 #7      C10   38   37   37    0     122.400    126.139     -3.739      0.187      0.596
 C6   C5 #7      C10   37   37   37    0     118.793    119.977     -1.184      0.021      0.669
 C5   C6 #8      C7    37   37   37    0     121.495    119.977      1.518      0.033      0.669
 C5   C6 #8      H4    37   37    5    0     118.933    120.571     -1.638      0.033      0.563
 C7   C6 #8      H4    37   37    5    0     119.572    120.571     -0.999      0.012      0.563
 C6   C7 #9      C8    37   37   37    0     119.712    119.977     -0.265      0.001      0.669
 C6   C7 #9      H5    37   37    5    0     119.988    120.571     -0.583      0.004      0.563
 C8   C7 #9      H5    37   37    5    0     120.300    120.571     -0.271      0.001      0.563
 C7   C8 #10     C9    37   37   37    0     119.713    119.977     -0.264      0.001      0.669
 C7   C8 #10     H6    37   37    5    0     120.300    120.571     -0.271      0.001      0.563
 C9   C8 #10     H6    37   37    5    0     119.987    120.571     -0.584      0.004      0.563
 C8   C9 #11     C10   37   37   37    0     121.494    119.977      1.517      0.033      0.669
 C8   C9 #11     H7    37   37    5    0     119.572    120.571     -0.999      0.012      0.563
 C10  C9 #11     H7    37   37    5    0     118.933    120.571     -1.638      0.033      0.563
 N2   C10 #12    C5    38   37   37    0     122.400    126.139     -3.739      0.187      0.596
 N2   C10 #12    C9    38   37   37    0     118.807    126.139     -7.332      0.738      0.596
 C5   C10 #12    C9    37   37   37    0     118.793    119.977     -1.184      0.021      0.669
 N2   C11 #13    C1    38   37   22    0     132.002    124.494      7.508      1.059      0.904
 N2   C11 #13    C4    38   37   37    0     123.621    126.139     -2.518      0.084      0.596
 C1   C11 #13    C4    22   37   37    0     104.376    125.777    -21.401      9.290      0.805
 C1   C12 #14    C2    22   22   22    3      60.924     60.000      0.924      0.003      0.171
 C1   C12 #14    C3    22   22   22    4      89.425     91.653     -2.228      0.135      1.225
 C1   C12 #14    H8    22   22    5    0     131.066    117.875     13.191      2.019      0.583
 C2   C12 #14    C3    22   22   22    3      60.924     60.000      0.924      0.003      0.171
 C2   C12 #14    H8    22   22    5    0     110.721    117.875     -7.154      0.687      0.583
 C3   C12 #14    H8    22   22    5    0     131.065    117.875     13.190      2.019      0.583

     TOTAL ANGLE STRAIN ENERGY =    43.0564


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   N1 #1      C5    37   38   37    0     113.978     -1.428      0.005      0.006     -0.342
 C5   N1 #1      C4    37   38   37    0     113.978     -1.428      0.018      0.022     -0.342
 C10  N2 #2      C11   37   38   37    0     113.978     -1.428      0.018      0.022     -0.342
 C11  N2 #2      C10   37   38   37    0     113.978     -1.428      0.005      0.006     -0.342
 C2   C1 #3      C11   22   22   37    0     109.123    -11.012      0.030     -0.247      0.300
 C11  C1 #3      C2    37   22   22    0     109.123    -11.012      0.038     -0.312      0.300
 C2   C1 #3      H1    22   22    5    0     120.628      2.753      0.030      0.022      0.108
 H1   C1 #3      C2     5   22   22    0     120.628      2.753     -0.004     -0.005      0.181
 C11  C1 #3      C12   37   22   22    0     109.123    -11.012      0.038     -0.312      0.300
 C12  C1 #3      C11   22   22   37    0     109.123    -11.012      0.030     -0.246      0.300
 C11  C1 #3      H1    37   22    5    0     122.329      2.891      0.038      0.082      0.300
 H1   C1 #3      C11    5   22   37    0     122.329      2.891     -0.004     -0.003      0.100
 C12  C1 #3      H1    22   22    5    0     120.628      2.753      0.030      0.022      0.108
 H1   C1 #3      C12    5   22   22    0     120.628      2.753     -0.004     -0.005      0.181
 C1   C2 #4      C3    22   22   22    4      89.423     -2.230      0.030     -0.050      0.300
 C3   C2 #4      C1    22   22   22    4      89.423     -2.230      0.030     -0.050      0.300
 C1   C2 #4      H2    22   22    5    0     131.066     13.191      0.030      0.106      0.108
 H2   C2 #4      C1     5   22   22    0     131.066     13.191     -0.010     -0.058      0.181
 C3   C2 #4      H2    22   22    5    0     131.066     13.191      0.030      0.106      0.108
 H2   C2 #4      C3     5   22   22    0     131.066     13.191     -0.010     -0.058      0.181
 C12  C2 #4      H2    22   22    5    0     110.722     -7.153     -0.013      0.026      0.108
 H2   C2 #4      C12    5   22   22    0     110.722     -7.153     -0.010      0.031      0.181
 C2   C3 #5      C4    22   22   37    0     109.123    -11.012      0.030     -0.247      0.300
 C4   C3 #5      C2    37   22   22    0     109.123    -11.012      0.038     -0.312      0.300
 C2   C3 #5      H3    22   22    5    0     120.628      2.753      0.030      0.022      0.108
 H3   C3 #5      C2     5   22   22    0     120.628      2.753     -0.004     -0.005      0.181
 C4   C3 #5      C12   37   22   22    0     109.123    -11.012      0.038     -0.312      0.300
 C12  C3 #5      C4    22   22   37    0     109.123    -11.012      0.030     -0.247      0.300
 C4   C3 #5      H3    37   22    5    0     122.329      2.891      0.038      0.082      0.300
 H3   C3 #5      C4     5   22   37    0     122.329      2.891     -0.004     -0.003      0.100
 C12  C3 #5      H3    22   22    5    0     120.629      2.754      0.030      0.022      0.108
 H3   C3 #5      C12    5   22   22    0     120.629      2.754     -0.004     -0.005      0.181
 N1   C4 #6      C3    38   37   22    0     132.002      7.508      0.005      0.028      0.300
 C3   C4 #6      N1    22   37   38    0     132.002      7.508      0.038      0.213      0.300
 N1   C4 #6      C11   38   37   37    0     123.622     -2.517      0.005      0.015     -0.466
 C11  C4 #6      N1    37   37   38    0     123.622     -2.517      0.028      0.075     -0.424
 C3   C4 #6      C11   22   37   37    0     104.376    -21.401      0.038     -0.607      0.300
 C11  C4 #6      C3    37   37   22    0     104.376    -21.401      0.028     -0.450      0.300
 N1   C5 #7      C6    38   37   37    0     118.807     -7.332      0.018      0.156     -0.466
 C6   C5 #7      N1    37   37   38    0     118.807     -7.332      0.014      0.111     -0.424
 N1   C5 #7      C10   38   37   37    0     122.400     -3.739      0.018      0.079     -0.466
 C10  C5 #7      N1    37   37   38    0     122.400     -3.739      0.062      0.245     -0.424
 C6   C5 #7      C10   37   37   37    0     118.793     -1.184      0.014      0.017     -0.411
 C10  C5 #7      C6    37   37   37    0     118.793     -1.184      0.062      0.075     -0.411
 C5   C6 #8      C7    37   37   37    0     121.495      1.518      0.014     -0.022     -0.411
 C7   C6 #8      C5    37   37   37    0     121.495      1.518      0.022     -0.034     -0.411
 C5   C6 #8      H4    37   37    5    0     118.933     -1.638      0.014     -0.015      0.250
 H4   C6 #8      C5     5   37   37    0     118.933     -1.638      0.003     -0.004      0.279
 C7   C6 #8      H4    37   37    5    0     119.572     -0.999      0.022     -0.014      0.250
 H4   C6 #8      C7     5   37   37    0     119.572     -0.999      0.003     -0.002      0.279
 C6   C7 #9      C8    37   37   37    0     119.712     -0.265      0.022      0.006     -0.411
 C8   C7 #9      C6    37   37   37    0     119.712     -0.265      0.015      0.004     -0.411
 C6   C7 #9      H5    37   37    5    0     119.988     -0.583      0.022     -0.008      0.250
 H5   C7 #9      C6     5   37   37    0     119.988     -0.583      0.003     -0.001      0.279
 C8   C7 #9      H5    37   37    5    0     120.300     -0.271      0.015     -0.003      0.250
 H5   C7 #9      C8     5   37   37    0     120.300     -0.271      0.003     -0.001      0.279
 C7   C8 #10     C9    37   37   37    0     119.713     -0.264      0.015      0.004     -0.411
 C9   C8 #10     C7    37   37   37    0     119.713     -0.264      0.022      0.006     -0.411
 C7   C8 #10     H6    37   37    5    0     120.300     -0.271      0.015     -0.003      0.250
 H6   C8 #10     C7     5   37   37    0     120.300     -0.271      0.003     -0.001      0.279
 C9   C8 #10     H6    37   37    5    0     119.987     -0.584      0.022     -0.008      0.250
 H6   C8 #10     C9     5   37   37    0     119.987     -0.584      0.003     -0.001      0.279
 C8   C9 #11     C10   37   37   37    0     121.494      1.517      0.022     -0.034     -0.411
 C10  C9 #11     C8    37   37   37    0     121.494      1.517      0.014     -0.022     -0.411
 C8   C9 #11     H7    37   37    5    0     119.572     -0.999      0.022     -0.014      0.250
 H7   C9 #11     C8     5   37   37    0     119.572     -0.999      0.003     -0.002      0.279
 C10  C9 #11     H7    37   37    5    0     118.933     -1.638      0.014     -0.015      0.250
 H7   C9 #11     C10    5   37   37    0     118.933     -1.638      0.003     -0.004      0.279
 N2   C10 #12    C5    38   37   37    0     122.400     -3.739      0.018      0.079     -0.466
 C5   C10 #12    N2    37   37   38    0     122.400     -3.739      0.062      0.245     -0.424
 N2   C10 #12    C9    38   37   37    0     118.807     -7.332      0.018      0.156     -0.466
 C9   C10 #12    N2    37   37   38    0     118.807     -7.332      0.014      0.111     -0.424
 C5   C10 #12    C9    37   37   37    0     118.793     -1.184      0.062      0.075     -0.411
 C9   C10 #12    C5    37   37   37    0     118.793     -1.184      0.014      0.017     -0.411
 N2   C11 #13    C1    38   37   22    0     132.002      7.508      0.005      0.028      0.300
 C1   C11 #13    N2    22   37   38    0     132.002      7.508      0.038      0.213      0.300
 N2   C11 #13    C4    38   37   37    0     123.621     -2.518      0.005      0.015     -0.466
 C4   C11 #13    N2    37   37   38    0     123.621     -2.518      0.028      0.075     -0.424
 C1   C11 #13    C4    22   37   37    0     104.376    -21.401      0.038     -0.607      0.300
 C4   C11 #13    C1    37   37   22    0     104.376    -21.401      0.028     -0.450      0.300
 C1   C12 #14    C3    22   22   22    4      89.425     -2.228      0.030     -0.050      0.300
 C3   C12 #14    C1    22   22   22    4      89.425     -2.228      0.030     -0.050      0.300
 C1   C12 #14    H8    22   22    5    0     131.066     13.191      0.030      0.106      0.108
 H8   C12 #14    C1     5   22   22    0     131.066     13.191     -0.010     -0.058      0.181
 C2   C12 #14    H8    22   22    5    0     110.721     -7.154     -0.013      0.026      0.108
 H8   C12 #14    C2     5   22   22    0     110.721     -7.154     -0.010      0.031      0.181
 C3   C12 #14    H8    22   22    5    0     131.065     13.190      0.030      0.106      0.108
 H8   C12 #14    C3     5   22   22    0     131.065     13.190     -0.010     -0.058      0.181

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.1133


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C4   C3   C11 #13       38 37 22 37         0.000       0.000      0.035
 N1   C4   C11  C3 #5         38 37 37 22         0.000       0.000      0.035
 C3   C4   C11  N1 #1         22 37 37 38         0.000       0.000      0.035
 N1   C5   C6   C10 #12       38 37 37 37         0.000       0.000      0.035
 N1   C5   C10  C6 #8         38 37 37 37         0.000       0.000      0.035
 C6   C5   C10  N1 #1         37 37 37 38         0.000       0.000      0.035
 C5   C6   C7   H4 #18        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #9         37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #7         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H5 #19        37 37 37  5         0.000       0.000      0.015
 C6   C7   H5   C8 #10        37 37  5 37         0.000       0.000      0.015
 C8   C7   H5   C6 #8         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H6 #20        37 37 37  5         0.000       0.000      0.015
 C7   C8   H6   C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C8   H6   C7 #9         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H7 #21        37 37 37  5         0.000       0.000      0.015
 C8   C9   H7   C10 #12       37 37  5 37         0.000       0.000      0.015
 C10  C9   H7   C8 #10        37 37  5 37         0.000       0.000      0.015
 N2   C10  C5   C9 #11        38 37 37 37         0.000       0.000      0.035
 N2   C10  C9   C5 #7         38 37 37 37         0.000       0.000      0.035
 C5   C10  C9   N2 #2         37 37 37 38         0.000       0.000      0.035
 N2   C11  C1   C4 #6         38 37 22 37         0.000       0.000      0.035
 N2   C11  C4   C1 #3         38 37 37 22         0.000       0.000      0.035
 C1   C11  C4   N2 #2         22 37 37 38         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C4 #6      C3 #5      C2       38  37  22  22     0    -149.046     0.000   0.000   0.000   0.000
 N1   C4 #6      C3 #5      C12      38  37  22  22     0     149.046     0.000   0.000   0.000   0.000
 N1   C4 #6      C3 #5      H3       38  37  22   5     0      -0.001     0.000   0.000   0.000   0.000
 N1   C4 #6      C11 #13    N2       38  37  37  38     0       0.000     0.000   0.000   7.000   0.000
 N1   C4 #6      C11 #13    C1       38  37  37  22     0    -180.000     0.000   0.000   7.000   0.000
 N1   C5 #7      C6 #8      C7       38  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N1   C5 #7      C6 #8      H4       38  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 N1   C5 #7      C10 #12    N2       38  37  37  38     0       0.000     0.000   0.000   7.000   0.000
 N1   C5 #7      C10 #12    C9       38  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 N2   C10 #12    C5 #7      C6       38  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N2   C10 #12    C9 #11     C8       38  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N2   C10 #12    C9 #11     H7       38  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 N2   C11 #13    C1 #3      C2       38  37  22  22     0     149.045     0.000   0.000   0.000   0.000
 N2   C11 #13    C1 #3      C12      38  37  22  22     0    -149.046     0.000   0.000   0.000   0.000
 N2   C11 #13    C1 #3      H1       38  37  22   5     0       0.000     0.000   0.000   0.000   0.000
 N2   C11 #13    C4 #6      C3       38  37  37  22     0     180.000     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C4       22  22  22  37     0     -44.517     0.037   0.000   0.000   0.236
 C1   C2 #4      C3 #5      C12      22  22  22  22     0      56.599     0.002   0.000   0.000   0.236
 C1   C2 #4      C3 #5      H3       22  22  22   5     0     165.821     0.031   0.000   0.000   0.236
 C1   C2 #4      C12 #14    C3       22  22  22  22     0    -107.219     0.211   0.000   0.000   0.236
 C1   C2 #4      C12 #14    H8       22  22  22   5     0     126.391     0.229   0.000   0.000   0.236
 C1   C11 #13    N2 #2      C10      22  37  38  37     0    -180.000     0.000   0.000   7.000   0.000
 C1   C11 #13    C4 #6      C3       22  37  37  22     0       0.000     0.000   0.000   7.000   0.000
 C1   C12 #14    C2 #4      C3       22  22  22  22     0     107.219     0.211   0.000   0.000   0.236
 C1   C12 #14    C2 #4      H2       22  22  22   5     0    -126.390     0.229   0.000   0.000   0.236
 C1   C12 #14    C3 #5      C2       22  22  22  22     0     -56.600     0.002   0.000   0.000   0.236
 C1   C12 #14    C3 #5      C4       22  22  22  37     0      44.516     0.037   0.000   0.000   0.236
 C1   C12 #14    C3 #5      H3       22  22  22   5     0    -165.820     0.031   0.000   0.000   0.236
 C2   C1 #3      C11 #13    C4       22  22  37  37     0     -30.955     0.000   0.000   0.000   0.000
 C2   C1 #3      C12 #14    C3       22  22  22  22     0      56.600     0.002   0.000   0.000   0.236
 C2   C1 #3      C12 #14    H8       22  22  22   5     0     -93.008     0.137   0.000   0.000   0.236
 C2   C3 #5      C4 #6      C11      22  22  37  37     0      30.955     0.000   0.000   0.000   0.000
 C2   C3 #5      C12 #14    H8       22  22  22   5     0      93.009     0.137   0.000   0.000   0.236
 C2   C12 #14    C1 #3      C11      22  22  22  37     0    -101.117     0.183   0.000   0.000   0.236
 C2   C12 #14    C1 #3      H1       22  22  22   5     0     109.221     0.218   0.000   0.000   0.236
 C2   C12 #14    C3 #5      C4       22  22  22  37     0     101.116     0.183   0.000   0.000   0.236
 C2   C12 #14    C3 #5      H3       22  22  22   5     0    -109.220     0.218   0.000   0.000   0.236
 C3   C2 #4      C1 #3      C11      22  22  22  37     0      44.517     0.037   0.000   0.000   0.236
 C3   C2 #4      C1 #3      C12      22  22  22  22     0     -56.599     0.002   0.000   0.000   0.236
 C3   C2 #4      C1 #3      H1       22  22  22   5     0    -165.821     0.031   0.000   0.000   0.236
 C3   C2 #4      C12 #14    H8       22  22  22   5     0    -126.390     0.229   0.000   0.000   0.236
 C3   C4 #6      N1 #1      C5       22  37  38  37     0     180.000     0.000   0.000   7.000   0.000
 C3   C12 #14    C1 #3      C11      22  22  22  37     0     -44.517     0.037   0.000   0.000   0.236
 C3   C12 #14    C1 #3      H1       22  22  22   5     0     165.821     0.031   0.000   0.000   0.236
 C3   C12 #14    C2 #4      H2       22  22  22   5     0     126.390     0.229   0.000   0.000   0.236
 C4   N1 #1      C5 #7      C6       37  38  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C4   N1 #1      C5 #7      C10      37  38  37  37     0       0.001     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      C12      37  22  22  22     0    -101.116     0.183   0.000   0.000   0.236
 C4   C3 #5      C2 #4      H2       37  22  22   5     0     165.876     0.031   0.000   0.000   0.236
 C4   C3 #5      C12 #14    H8       37  22  22   5     0    -165.875     0.031   0.000   0.000   0.236
 C4   C11 #13    N2 #2      C10      37  37  38  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C11 #13    C1 #3      C12      37  37  22  22     0      30.955     0.000   0.000   0.000   0.000
 C4   C11 #13    C1 #3      H1       37  37  22   5     0    -180.000     0.000   0.000   0.000   0.000
 C5   N1 #1      C4 #6      C11      37  38  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C10 #12    N2 #2      C11      37  37  38  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C10 #12    C9 #11     H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #7      C10 #12    C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C10 #12    N2 #2      C11      37  37  38  37     0    -180.000     0.000   0.000   7.000   0.000
 C10  C5 #7      C6 #8      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C11  C1 #3      C2 #4      C12      37  22  22  22     0     101.116     0.183   0.000   0.000   0.236
 C11  C1 #3      C2 #4      H2       37  22  22   5     0    -165.876     0.031   0.000   0.000   0.236
 C11  C1 #3      C12 #14    H8       37  22  22   5     0     165.875     0.031   0.000   0.000   0.236
 C11  C4 #6      C3 #5      C12      37  37  22  22     0     -30.954     0.000   0.000   0.000   0.000
 C11  C4 #6      C3 #5      H3       37  37  22   5     0     180.000     0.000   0.000   0.000   0.000
 C12  C1 #3      C2 #4      H2       22  22  22   5     0      93.008     0.137   0.000   0.000   0.236
 C12  C2 #4      C1 #3      H1       22  22  22   5     0    -109.222     0.218   0.000   0.000   0.236
 C12  C2 #4      C3 #5      H3       22  22  22   5     0     109.223     0.218   0.000   0.000   0.236
 C12  C3 #5      C2 #4      H2       22  22  22   5     0     -93.009     0.137   0.000   0.000   0.236
 H1   C1 #3      C2 #4      H2        5  22  22   5     0     -16.213     0.196   0.000   0.000   0.236
 H1   C1 #3      C12 #14    H8        5  22  22   5     0      16.212     0.196   0.000   0.000   0.236
 H2   C2 #4      C3 #5      H3        5  22  22   5     0      16.214     0.196   0.000   0.000   0.236
 H2   C2 #4      C12 #14    H8        5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H3   C3 #5      C12 #14    H8        5  22  22   5     0     -16.212     0.196   0.000   0.000   0.236
 H4   C6 #8      C7 #9      H5        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H5   C7 #9      C8 #10     H6        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H6   C8 #10     C9 #11     H7        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.9089


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    74.409    24.661    45.039   -20.378    49.748     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #2      N1 #1       2.884    0.753    1.525   -0.772   32.634  3.735  0.072 
 C1 #3      N1 #1       3.601   -0.050    0.169   -0.218    2.876  3.869  0.068 
 C2 #4      N1 #1       3.738   -0.065    0.106   -0.171    4.076  3.869  0.068 
 C2 #4      N2 #2       3.738   -0.065    0.106   -0.171    4.076  3.869  0.068 
 C3 #5      N2 #2       3.601   -0.050    0.169   -0.218    2.876  3.869  0.068 
 C5 #7      C1 #3       4.126   -0.067    0.061   -0.127   -1.676  4.095  0.067 
 C5 #7      C2 #4       4.626   -0.046    0.014   -0.060   -2.202  4.095  0.067 
 C5 #7      C3 #5       3.734   -0.032    0.213   -0.245   -1.388  4.095  0.067 
 C6 #8      N2 #2       3.682   -0.041    0.182   -0.223    6.206  3.995  0.065 
 C6 #8      C4 #6       3.539    0.130    0.539   -0.409   -2.894  4.193  0.068 
 C7 #9      N1 #1       3.647   -0.032    0.205   -0.237    6.265  3.995  0.065 
 C7 #9      N2 #2       4.160   -0.061    0.039   -0.100    7.335  3.995  0.065 
 C7 #9      C4 #6       4.684   -0.050    0.016   -0.066   -2.925  4.193  0.068 
 C8 #10     N1 #1       4.160   -0.061    0.039   -0.100    7.335  3.995  0.065 
 C8 #10     N2 #2       3.647   -0.032    0.205   -0.237    6.265  3.995  0.065 
 C8 #10     C5 #7       2.810    3.758    5.548   -1.790   -4.050  4.193  0.068 
 C9 #11     N1 #1       3.682   -0.041    0.182   -0.223    6.206  3.995  0.065 
 C9 #11     C4 #6       4.051   -0.065    0.105   -0.170   -3.377  4.193  0.068 
 C9 #11     C6 #8       2.773    4.271    6.217   -1.946    1.985  4.193  0.068 
 C10 #12    C1 #3       3.734   -0.032    0.213   -0.245   -1.388  4.095  0.067 
 C10 #12    C2 #4       4.626   -0.046    0.014   -0.060   -2.202  4.095  0.067 
 C10 #12    C3 #5       4.126   -0.067    0.061   -0.127   -1.676  4.095  0.067 
 C10 #12    C4 #6       2.664    6.168    8.674   -2.506    7.908  4.193  0.068 
 C10 #12    C7 #9       2.810    3.758    5.548   -1.790   -4.050  4.193  0.068 
 C11 #13    C5 #7       2.664    6.168    8.674   -2.506    7.908  4.193  0.068 
 C11 #13    C6 #8       4.051   -0.065    0.105   -0.170   -3.377  4.193  0.068 
 C11 #13    C8 #10      4.684   -0.050    0.016   -0.066   -2.925  4.193  0.068 
 C11 #13    C9 #11      3.539    0.130    0.539   -0.409   -2.894  4.193  0.068 
 C12 #14    N1 #1       3.738   -0.065    0.106   -0.171    4.076  3.869  0.068 
 C12 #14    N2 #2       3.738   -0.065    0.106   -0.171    4.076  3.869  0.068 
 C12 #14    C5 #7       4.626   -0.046    0.014   -0.060   -2.202  4.095  0.067 
 C12 #14    C10 #12     4.626   -0.046    0.014   -0.060   -2.202  4.095  0.067 
 H1 #15     N2 #2       2.982    0.027    0.192   -0.165   -5.093  3.450  0.032 
 H1 #15     C3 #5       3.194    0.008    0.135   -0.127   -0.522  3.633  0.027 
 H1 #15     C4 #6       3.327    0.009    0.124   -0.115    2.050  3.793  0.025 
 H2 #16     C4 #6       3.516   -0.017    0.064   -0.081    1.942  3.793  0.025 
 H2 #16     C11 #13     3.516   -0.017    0.064   -0.081    1.942  3.793  0.025 
 H2 #16     H1 #15      2.796   -0.018    0.046   -0.064    0.875  2.970  0.022 
 H3 #17     N1 #1       2.982    0.027    0.192   -0.165   -5.093  3.450  0.032 
 H3 #17     C1 #3       3.194    0.008    0.135   -0.127   -0.522  3.633  0.027 
 H3 #17     C11 #13     3.327    0.009    0.124   -0.115    2.050  3.793  0.025 
 H3 #17     H2 #16      2.796   -0.018    0.046   -0.064    0.875  2.970  0.022 
 H4 #18     N1 #1       2.576    0.527    0.950   -0.423   -8.821  3.450  0.032 
 H4 #18     C4 #6       3.901   -0.024    0.017   -0.041    3.505  3.793  0.025 
 H4 #18     C8 #10      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H4 #18     C9 #11      3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H4 #18     C10 #12     3.417   -0.007    0.090   -0.097    3.341  3.793  0.025 
 H5 #19     C5 #7       3.408   -0.006    0.093   -0.099    3.349  3.793  0.025 
 H5 #19     C9 #11      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #19     C10 #12     3.897   -0.024    0.017   -0.041    3.912  3.793  0.025 
 H5 #19     H4 #18      2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H6 #20     C5 #7       3.897   -0.024    0.017   -0.041    3.912  3.793  0.025 
 H6 #20     C6 #8       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #20     C10 #12     3.408   -0.006    0.093   -0.099    3.349  3.793  0.025 
 H6 #20     H5 #19      2.486    0.051    0.188   -0.137    2.210  2.970  0.022 
 H7 #21     N2 #2       2.576    0.527    0.950   -0.423   -8.821  3.450  0.032 
 H7 #21     C5 #7       3.417   -0.007    0.090   -0.097    3.341  3.793  0.025 
 H7 #21     C6 #8       3.860   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H7 #21     C7 #9       3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H7 #21     C11 #13     3.901   -0.024    0.017   -0.041    3.505  3.793  0.025 
 H7 #21     H6 #20      2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H8 #22     C4 #6       3.516   -0.017    0.064   -0.081    1.942  3.793  0.025 
 H8 #22     C11 #13     3.516   -0.017    0.064   -0.081    1.942  3.793  0.025 
 H8 #22     H1 #15      2.796   -0.018    0.046   -0.064    0.875  2.970  0.022 
 H8 #22     H2 #16      2.245    0.303    0.568   -0.265    1.085  2.970  0.022 
 H8 #22     H3 #17      2.796   -0.018    0.046   -0.064    0.875  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIHHID

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        74    O1 #3         7    N1 #4         9
 C1 #5         3    C2 #6         1    C3 #7         3    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14       1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    C10G #23      1    H1G #24       5
 H2G #25       5    H3G #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       =S=O   O1 #3       O=S=   N1 #4       N=C 
 C1 #5       CS=O   C2 #6       CR     C3 #7       C=N    C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     C10G #23    CR     H1G #24     HC  
 H2G #25     HC     H3G #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.282    S2 #2      0.181    O1 #3     -0.500    N1 #4     -0.696
 C1 #5      0.399    C2 #6      0.307    C3 #7      0.505    C4 #8      0.086
 C5 #9     -0.150    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150    C10G #23   0.000    H1G #24    0.000
 H2G #25    0.000    H3G #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    C10G #23   0.000    H1G #24    0.000
 H2G #25    0.000    H3G #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     55.16481
 
 Bond Stretching          2.37790
 Angle Bending            7.54694
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.84922
 Bond Torsion
     Rotatable Bonds     -0.55086
     Ring Bonds           1.86223
     Total Torsion        1.31137
 Nonbonded
     vdW Repulsion       52.25390
     vdW Attraction     -28.08923
     Net vdW             24.16468
 Electrostatic           18.91470
 
     RMS gradient =  2.36E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         15    3     0      1.733    1.748   -0.015     0.056     3.536
 S1 #1      C3 #7         15    3     0      1.743    1.748   -0.005     0.006     3.536
 S2 #2      O1 #3         74    7     0      1.490    1.490    0.000     0.000     9.129
 S2 #2      C1 #5         74    3     0      1.633    1.639   -0.006     0.012     5.204
 N1 #4      C2 #6          9    1     0      1.482    1.458    0.024     0.189     4.763
 N1 #4      C3 #7          9    3     0      1.294    1.290    0.004     0.010    10.077
 C1 #5      C2 #6          3    1     0      1.511    1.492    0.019     0.100     4.190
 C2 #6      C10 #14        1    1     0      1.530    1.508    0.022     0.141     4.258
 C2 #6      C10G #23       1    1     0      1.530    1.508    0.022     0.141     4.258
 C3 #7      C4 #8          3   37     1      1.490    1.457    0.033     0.322     4.488
 C4 #8      C5 #9         37   37     0      1.404    1.374    0.030     0.346     5.573
 C4 #8      C9 #13        37   37     0      1.402    1.374    0.028     0.306     5.573
 C5 #9      C6 #10        37   37     0      1.397    1.374    0.023     0.203     5.573
 C5 #9      H4 #18        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #10     C7 #11        37   37     0      1.392    1.374    0.018     0.130     5.573
 C6 #10     H5 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #11     C8 #12        37   37     0      1.393    1.374    0.019     0.142     5.573
 C7 #11     H6 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #12     C9 #13        37   37     0      1.399    1.374    0.025     0.233     5.573
 C8 #12     H7 #21        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #13     H8 #22        37    5     0      1.086    1.084    0.002     0.002     5.306
 C10 #14    H1 #15         1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #14    H2 #16         1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #14    H3 #17         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10G #23   H1G #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C10G #23   H2G #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10G #23   H3G #26        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.3779


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     3   15    3    0      89.729     95.424     -5.695      1.037      1.402
 O1   S2 #2      C1     7   74    3    0     115.188    113.010      2.178      0.139      1.357
 C2   N1 #4      C3     1    9    3    0     113.175    106.409      6.766      0.840      0.878
 S1   C1 #5      S2    15    3   74    0     124.075    119.117      4.958      0.560      1.076
 S1   C1 #5      C2    15    3    1    0     112.111    113.612     -1.501      0.051      1.024
 S2   C1 #5      C2    74    3    1    0     123.813    116.851      6.962      1.021      1.010
 N1   C2 #6      C1     9    1    3    0     107.262    105.535      1.727      0.078      1.201
 N1   C2 #6      C10    9    1    1    0     107.306    108.194     -0.888      0.020      1.136
 N1   C2 #6      C10G   9    1    1    0     107.306    108.194     -0.888      0.020      1.136
 C1   C2 #6      C10    3    1    1    0     111.762    107.517      4.245      0.298      0.777
 C1   C2 #6      C10G   3    1    1    0     111.762    107.517      4.245      0.298      0.777
 C10  C2 #6      C10G   1    1    1    0     111.157    109.608      1.549      0.044      0.851
 S1   C3 #7      N1    15    3    9    0     117.722    119.679     -1.957      0.088      1.036
 S1   C3 #7      C4    15    3   37    1     120.330    113.305      7.025      1.067      1.037
 N1   C3 #7      C4     9    3   37    1     121.948    119.569      2.379      0.122      0.997
 C3   C4 #8      C5     3   37   37    1     118.108    114.475      3.633      0.225      0.798
 C3   C4 #8      C9     3   37   37    1     123.185    114.475      8.710      1.246      0.798
 C5   C4 #8      C9    37   37   37    0     118.707    119.977     -1.270      0.024      0.669
 C4   C5 #9      C6    37   37   37    0     120.736    119.977      0.759      0.008      0.669
 C4   C5 #9      H4    37   37    5    0     120.501    120.571     -0.070      0.000      0.563
 C6   C5 #9      H4    37   37    5    0     118.763    120.571     -1.808      0.041      0.563
 C5   C6 #10     C7    37   37   37    0     119.986    119.977      0.009      0.000      0.669
 C5   C6 #10     H5    37   37    5    0     119.938    120.571     -0.633      0.005      0.563
 C7   C6 #10     H5    37   37    5    0     120.076    120.571     -0.495      0.003      0.563
 C6   C7 #11     C8    37   37   37    0     119.905    119.977     -0.072      0.000      0.669
 C6   C7 #11     H6    37   37    5    0     120.047    120.571     -0.524      0.003      0.563
 C8   C7 #11     H6    37   37    5    0     120.048    120.571     -0.523      0.003      0.563
 C7   C8 #12     C9    37   37   37    0     120.251    119.977      0.274      0.001      0.669
 C7   C8 #12     H7    37   37    5    0     119.880    120.571     -0.691      0.006      0.563
 C9   C8 #12     H7    37   37    5    0     119.869    120.571     -0.702      0.006      0.563
 C4   C9 #13     C8    37   37   37    0     120.415    119.977      0.438      0.003      0.669
 C4   C9 #13     H8    37   37    5    0     121.849    120.571      1.278      0.020      0.563
 C8   C9 #13     H8    37   37    5    0     117.736    120.571     -2.834      0.101      0.563
 C2   C10 #14    H1     1    1    5    0     111.110    110.549      0.561      0.004      0.636
 C2   C10 #14    H2     1    1    5    0     111.086    110.549      0.537      0.004      0.636
 C2   C10 #14    H3     1    1    5    0     111.752    110.549      1.203      0.020      0.636
 H1   C10 #14    H2     5    1    5    0     107.359    108.836     -1.477      0.025      0.516
 H1   C10 #14    H3     5    1    5    0     107.546    108.836     -1.290      0.019      0.516
 H2   C10 #14    H3     5    1    5    0     107.786    108.836     -1.050      0.013      0.516
 C2   C10G #23   H1G    1    1    5    0     111.110    110.549      0.561      0.004      0.636
 C2   C10G #23   H2G    1    1    5    0     111.086    110.549      0.537      0.004      0.636
 C2   C10G #23   H3G    1    1    5    0     111.752    110.549      1.203      0.020      0.636
 H1G  C10G #23   H2G    5    1    5    0     107.359    108.836     -1.477      0.025      0.516
 H1G  C10G #23   H3G    5    1    5    0     107.546    108.836     -1.290      0.019      0.516
 H2G  C10G #23   H3G    5    1    5    0     107.786    108.836     -1.050      0.013      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.5469


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C3     3   15    3    0      89.729     -5.695     -0.015      0.062      0.300
 C3   S1 #1      C1     3   15    3    0      89.729     -5.695     -0.005      0.021      0.300
 O1   S2 #2      C1     7   74    3    0     115.188      2.178      0.000      0.000      0.300
 C1   S2 #2      O1     3   74    7    0     115.188      2.178     -0.006     -0.009      0.300
 C2   N1 #4      C3     1    9    3    0     113.175      6.766      0.024      0.133      0.326
 C3   N1 #4      C2     3    9    1    0     113.175      6.766      0.004      0.037      0.580
 S1   C1 #5      S2    15    3   74    0     124.075      4.958     -0.015     -0.091      0.500
 S2   C1 #5      S1    74    3   15    0     124.075      4.958     -0.006     -0.036      0.500
 S1   C1 #5      C2    15    3    1    0     112.111     -1.501     -0.015      0.027      0.500
 C2   C1 #5      S1     1    3   15    0     112.111     -1.501      0.019     -0.021      0.300
 S2   C1 #5      C2    74    3    1    0     123.813      6.962     -0.006     -0.050      0.500
 C2   C1 #5      S2     1    3   74    0     123.813      6.962      0.019      0.097      0.300
 N1   C2 #6      C1     9    1    3    0     107.262      1.727      0.024      0.031      0.300
 C1   C2 #6      N1     3    1    9    0     107.262      1.727      0.019      0.024      0.300
 N1   C2 #6      C10    9    1    1    0     107.306     -0.888      0.024     -0.016      0.300
 C10  C2 #6      N1     1    1    9    0     107.306     -0.888      0.022     -0.015      0.300
 N1   C2 #6      C10G   9    1    1    0     107.306     -0.888      0.024     -0.016      0.300
 C10G C2 #6      N1     1    1    9    0     107.306     -0.888      0.022     -0.015      0.300
 C1   C2 #6      C10    3    1    1    0     111.762      4.245      0.019      0.018      0.092
 C10  C2 #6      C1     1    1    3    0     111.762      4.245      0.022      0.049      0.211
 C1   C2 #6      C10G   3    1    1    0     111.762      4.245      0.019      0.018      0.092
 C10G C2 #6      C1     1    1    3    0     111.762      4.245      0.022      0.049      0.211
 C10  C2 #6      C10G   1    1    1    0     111.157      1.549      0.022      0.018      0.206
 C10G C2 #6      C10    1    1    1    0     111.157      1.549      0.022      0.018      0.206
 S1   C3 #7      N1    15    3    9    0     117.722     -1.957     -0.005      0.012      0.500
 N1   C3 #7      S1     9    3   15    0     117.722     -1.957      0.004     -0.006      0.300
 S1   C3 #7      C4    15    3   37    2     120.330      7.025     -0.005     -0.042      0.500
 C4   C3 #7      S1    37    3   15    2     120.330      7.025      0.033      0.173      0.300
 N1   C3 #7      C4     9    3   37    2     121.948      2.379      0.004      0.007      0.300
 C4   C3 #7      N1    37    3    9    2     121.948      2.379      0.033      0.058      0.300
 C3   C4 #8      C5     3   37   37    1     118.108      3.633      0.033      0.053      0.179
 C5   C4 #8      C3    37   37    3    1     118.108      3.633      0.030      0.060      0.217
 C3   C4 #8      C9     3   37   37    1     123.185      8.710      0.033      0.128      0.179
 C9   C4 #8      C3    37   37    3    1     123.185      8.710      0.028      0.135      0.217
 C5   C4 #8      C9    37   37   37    0     118.707     -1.270      0.030      0.040     -0.411
 C9   C4 #8      C5    37   37   37    0     118.707     -1.270      0.028      0.037     -0.411
 C4   C5 #9      C6    37   37   37    0     120.736      0.759      0.030     -0.024     -0.411
 C6   C5 #9      C4    37   37   37    0     120.736      0.759      0.023     -0.018     -0.411
 C4   C5 #9      H4    37   37    5    0     120.501     -0.070      0.030     -0.001      0.250
 H4   C5 #9      C4     5   37   37    0     120.501     -0.070      0.005      0.000      0.279
 C6   C5 #9      H4    37   37    5    0     118.763     -1.808      0.023     -0.026      0.250
 H4   C5 #9      C6     5   37   37    0     118.763     -1.808      0.005     -0.006      0.279
 C5   C6 #10     C7    37   37   37    0     119.986      0.009      0.023      0.000     -0.411
 C7   C6 #10     C5    37   37   37    0     119.986      0.009      0.018      0.000     -0.411
 C5   C6 #10     H5    37   37    5    0     119.938     -0.633      0.023     -0.009      0.250
 H5   C6 #10     C5     5   37   37    0     119.938     -0.633      0.003     -0.001      0.279
 C7   C6 #10     H5    37   37    5    0     120.076     -0.495      0.018     -0.006      0.250
 H5   C6 #10     C7     5   37   37    0     120.076     -0.495      0.003     -0.001      0.279
 C6   C7 #11     C8    37   37   37    0     119.905     -0.072      0.018      0.001     -0.411
 C8   C7 #11     C6    37   37   37    0     119.905     -0.072      0.019      0.001     -0.411
 C6   C7 #11     H6    37   37    5    0     120.047     -0.524      0.018     -0.006      0.250
 H6   C7 #11     C6     5   37   37    0     120.047     -0.524      0.003     -0.001      0.279
 C8   C7 #11     H6    37   37    5    0     120.048     -0.523      0.019     -0.006      0.250
 H6   C7 #11     C8     5   37   37    0     120.048     -0.523      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     120.251      0.274      0.019     -0.005     -0.411
 C9   C8 #12     C7    37   37   37    0     120.251      0.274      0.025     -0.007     -0.411
 C7   C8 #12     H7    37   37    5    0     119.880     -0.691      0.019     -0.008      0.250
 H7   C8 #12     C7     5   37   37    0     119.880     -0.691      0.004     -0.002      0.279
 C9   C8 #12     H7    37   37    5    0     119.869     -0.702      0.025     -0.011      0.250
 H7   C8 #12     C9     5   37   37    0     119.869     -0.702      0.004     -0.002      0.279
 C4   C9 #13     C8    37   37   37    0     120.415      0.438      0.028     -0.013     -0.411
 C8   C9 #13     C4    37   37   37    0     120.415      0.438      0.025     -0.011     -0.411
 C4   C9 #13     H8    37   37    5    0     121.849      1.278      0.028      0.023      0.250
 H8   C9 #13     C4     5   37   37    0     121.849      1.278      0.002      0.002      0.279
 C8   C9 #13     H8    37   37    5    0     117.736     -2.834      0.025     -0.044      0.250
 H8   C9 #13     C8     5   37   37    0     117.736     -2.834      0.002     -0.005      0.279
 C2   C10 #14    H1     1    1    5    0     111.110      0.561      0.022      0.007      0.227
 H1   C10 #14    C2     5    1    1    0     111.110      0.561      0.003      0.000      0.070
 C2   C10 #14    H2     1    1    5    0     111.086      0.537      0.022      0.007      0.227
 H2   C10 #14    C2     5    1    1    0     111.086      0.537      0.003      0.000      0.070
 C2   C10 #14    H3     1    1    5    0     111.752      1.203      0.022      0.015      0.227
 H3   C10 #14    C2     5    1    1    0     111.752      1.203      0.002      0.000      0.070
 H1   C10 #14    H2     5    1    5    0     107.359     -1.477      0.003     -0.001      0.115
 H2   C10 #14    H1     5    1    5    0     107.359     -1.477      0.003     -0.001      0.115
 H1   C10 #14    H3     5    1    5    0     107.546     -1.290      0.003     -0.001      0.115
 H3   C10 #14    H1     5    1    5    0     107.546     -1.290      0.002     -0.001      0.115
 H2   C10 #14    H3     5    1    5    0     107.786     -1.050      0.003     -0.001      0.115
 H3   C10 #14    H2     5    1    5    0     107.786     -1.050      0.002     -0.001      0.115
 C2   C10G #23   H1G    1    1    5    0     111.110      0.561      0.022      0.007      0.227
 H1G  C10G #23   C2     5    1    1    0     111.110      0.561      0.003      0.000      0.070
 C2   C10G #23   H2G    1    1    5    0     111.086      0.537      0.022      0.007      0.227
 H2G  C10G #23   C2     5    1    1    0     111.086      0.537      0.003      0.000      0.070
 C2   C10G #23   H3G    1    1    5    0     111.752      1.203      0.022      0.015      0.227
 H3G  C10G #23   C2     5    1    1    0     111.752      1.203      0.002      0.000      0.070
 H1G  C10G #23   H2G    5    1    5    0     107.359     -1.477      0.003     -0.001      0.115
 H2G  C10G #23   H1G    5    1    5    0     107.359     -1.477      0.003     -0.001      0.115
 H1G  C10G #23   H3G    5    1    5    0     107.546     -1.290      0.003     -0.001      0.115
 H3G  C10G #23   H1G    5    1    5    0     107.546     -1.290      0.002     -0.001      0.115
 H2G  C10G #23   H3G    5    1    5    0     107.786     -1.050      0.003     -0.001      0.115
 H3G  C10G #23   H2G    5    1    5    0     107.786     -1.050      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8492


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   S2   C2 #6         15  3 74  1         0.000       0.000      0.130
 S1   C1   C2   S2 #2         15  3  1 74         0.000       0.000      0.130
 S2   C1   C2   S1 #1         74  3  1 15         0.000       0.000      0.130
 S1   C3   N1   C4 #8         15  3  9 37         0.000       0.000      0.130
 S1   C3   C4   N1 #4         15  3 37  9         0.000       0.000      0.130
 N1   C3   C4   S1 #1          9  3 37 15         0.000       0.000      0.130
 C3   C4   C5   C9 #13         3 37 37 37         0.000       0.000      0.027
 C3   C4   C9   C5 #9          3 37 37 37         0.000       0.000      0.027
 C5   C4   C9   C3 #7         37 37 37  3         0.000       0.000      0.027
 C4   C5   C6   H4 #18        37 37 37  5         0.000       0.000      0.015
 C4   C5   H4   C6 #10        37 37  5 37         0.000       0.000      0.015
 C6   C5   H4   C4 #8         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H5 #19        37 37 37  5         0.000       0.000      0.015
 C5   C6   H5   C7 #11        37 37  5 37         0.000       0.000      0.015
 C7   C6   H5   C5 #9         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H6 #20        37 37 37  5         0.000       0.000      0.015
 C6   C7   H6   C8 #12        37 37  5 37         0.000       0.000      0.015
 C8   C7   H6   C6 #10        37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H7 #21        37 37 37  5         0.000       0.000      0.015
 C7   C8   H7   C9 #13        37 37  5 37         0.000       0.000      0.015
 C9   C8   H7   C7 #11        37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H8 #22        37 37 37  5         0.000       0.000      0.015
 C4   C9   H8   C8 #12        37 37  5 37         0.000       0.000      0.015
 C8   C9   H8   C4 #8         37 37  5 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      S2 #2      O1       15   3  74   7     0       0.000     0.000   0.000  19.000   0.000
 S1   C1 #5      C2 #6      N1       15   3   1   9     5       0.000     0.000   0.000   0.000   0.000
 S1   C1 #5      C2 #6      C10      15   3   1   1     0    -117.352     0.614   0.000   0.400   0.300
 S1   C1 #5      C2 #6      C10G     15   3   1   1     0     117.352     0.614   0.000   0.400   0.300
 S1   C3 #7      N1 #4      C2       15   3   9   1     5       0.000     0.000   0.000  12.000   0.000
 S1   C3 #7      C4 #8      C5       15   3  37  37     1     180.000     0.000   0.000   2.500   0.000
 S1   C3 #7      C4 #8      C9       15   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 S2   C1 #5      S1 #1      C3       74   3  15   3     0     180.000     0.000   0.000   1.423   0.000
 S2   C1 #5      C2 #6      N1       74   3   1   9     0     180.000     0.000   0.000   0.400   0.300
 S2   C1 #5      C2 #6      C10      74   3   1   1     0      62.648     0.317   0.000   0.400   0.300
 S2   C1 #5      C2 #6      C10G     74   3   1   1     0     -62.648     0.317   0.000   0.400   0.300
 O1   S2 #2      C1 #5      C2        7  74   3   1     0     180.000     0.000   0.000  19.349   0.000
 N1   C2 #6      C10 #14    H1        9   1   1   5     0     -64.245     0.004   0.000   0.000   0.300
 N1   C2 #6      C10 #14    H2        9   1   1   5     0      55.203     0.005   0.000   0.000   0.300
 N1   C2 #6      C10 #14    H3        9   1   1   5     0     175.624     0.004   0.000   0.000   0.300
 N1   C2 #6      C10G #23   H1G       9   1   1   5     0      64.245     0.004   0.000   0.000   0.300
 N1   C2 #6      C10G #23   H2G       9   1   1   5     0     -55.203     0.005   0.000   0.000   0.300
 N1   C2 #6      C10G #23   H3G       9   1   1   5     0    -175.624     0.004   0.000   0.000   0.300
 N1   C3 #7      S1 #1      C1        9   3  15   3     0       0.000     0.000   0.000   1.423   0.000
 N1   C3 #7      C4 #8      C5        9   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 N1   C3 #7      C4 #8      C9        9   3  37  37     1     180.000     0.000   0.000   2.500   0.000
 C1   S1 #1      C3 #7      C4        3  15   3  37     2     180.000     0.000   0.000   1.423   0.000
 C1   C2 #6      N1 #4      C3        3   1   9   3     5       0.000     0.000   0.000   0.000   0.000
 C1   C2 #6      C10 #14    H1        3   1   1   5     0      53.081    -0.168  -0.256   0.058   0.000
 C1   C2 #6      C10 #14    H2        3   1   1   5     0     172.529     0.000  -0.256   0.058   0.000
 C1   C2 #6      C10 #14    H3        3   1   1   5     0     -67.050    -0.129  -0.256   0.058   0.000
 C1   C2 #6      C10G #23   H1G       3   1   1   5     0     -53.081    -0.168  -0.256   0.058   0.000
 C1   C2 #6      C10G #23   H2G       3   1   1   5     0    -172.529     0.000  -0.256   0.058   0.000
 C1   C2 #6      C10G #23   H3G       3   1   1   5     0      67.050    -0.129  -0.256   0.058   0.000
 C2   N1 #4      C3 #7      C4        1   9   3  37     0     180.000     0.000   0.000  16.000   0.000
 C2   C1 #5      S1 #1      C3        1   3  15   3     5       0.000     0.000   0.000   1.423   0.000
 C3   N1 #4      C2 #6      C10       3   9   1   1     0     120.230     0.000   0.000   0.000   0.000
 C3   N1 #4      C2 #6      C10G      3   9   1   1     0    -120.230     0.000   0.000   0.000   0.000
 C3   C4 #8      C5 #9      C6        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H4        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C3   C4 #8      C9 #13     C8        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C3   C4 #8      C9 #13     H8        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C4   C9 #13     C8 #12     C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C9 #13     C8 #12     H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #8      C9 #13     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #8      C9 #13     H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C5 #9      C4 #8      C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H7       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H5       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C4 #8      C5 #9      H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C2 #6      C10G #23   H1G       1   1   1   5     0    -178.710     0.000   0.639  -0.630   0.264
 C10  C2 #6      C10G #23   H2G       1   1   1   5     0      61.842    -0.019   0.639  -0.630   0.264
 C10  C2 #6      C10G #23   H3G       1   1   1   5     0     -58.579     0.028   0.639  -0.630   0.264
 H1   C10 #14    C2 #6      C10G      5   1   1   1     0     178.710     0.000   0.639  -0.630   0.264
 H2   C10 #14    C2 #6      C10G      5   1   1   1     0     -61.842    -0.019   0.639  -0.630   0.264
 H3   C10 #14    C2 #6      C10G      5   1   1   1     0      58.579     0.028   0.639  -0.630   0.264
 H4   C5 #9      C6 #10     H5        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H5   C6 #10     C7 #11     H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C7 #11     C8 #12     H7        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H7   C8 #12     C9 #13     H8        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.3114


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    42.529    24.165    52.254   -28.089    18.915    -0.551

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S1 #1       3.240    0.642    1.585   -0.943   10.674  4.040  0.113 
 N1 #4      S2 #2       3.983   -0.120    0.198   -0.318   -7.780  4.127  0.126 
 C2 #6      O1 #3       4.054   -0.055    0.024   -0.079   -9.314  3.747  0.067 
 C3 #7      S2 #2       4.069   -0.125    0.192   -0.317    5.525  4.198  0.129 
 C4 #8      C1 #5       3.912   -0.061    0.119   -0.181    2.162  4.095  0.067 
 C4 #8      C2 #6       3.742   -0.038    0.194   -0.232    1.738  4.075  0.067 
 C5 #9      S1 #1       4.088   -0.121    0.243   -0.364    2.546  4.286  0.134 
 C5 #9      N1 #4       2.839    2.099    3.344   -1.245    8.999  4.015  0.066 
 C5 #9      C2 #6       4.316   -0.060    0.032   -0.091   -3.502  4.075  0.067 
 C6 #10     N1 #4       4.236   -0.060    0.033   -0.093    8.088  4.015  0.066 
 C6 #10     C3 #7       3.778   -0.043    0.184   -0.226   -4.926  4.095  0.067 
 C7 #11     C3 #7       4.299   -0.062    0.036   -0.097   -5.781  4.095  0.067 
 C7 #11     C4 #8       2.811    3.748    5.535   -1.787   -1.126  4.193  0.068 
 C8 #12     S1 #1       4.552   -0.119    0.061   -0.180    3.052  4.286  0.134 
 C8 #12     C3 #7       3.818   -0.050    0.162   -0.211   -4.875  4.095  0.067 
 C8 #12     C5 #9       2.785    4.094    5.987   -1.893    1.977  4.193  0.068 
 C9 #13     S1 #1       3.155    2.641    4.582   -1.941    3.287  4.286  0.134 
 C9 #13     N1 #4       3.717   -0.045    0.175   -0.220    6.903  4.015  0.066 
 C9 #13     C1 #5       4.662   -0.045    0.012   -0.057   -4.218  4.095  0.067 
 C9 #13     C6 #10      2.792    3.998    5.862   -1.864    1.972  4.193  0.068 
 C10 #14    S1 #1       3.762   -0.032    0.477   -0.510    0.000  4.180  0.128 
 C10 #14    S2 #2       3.318    0.870    2.016   -1.147    0.000  4.180  0.128 
 C10 #14    C3 #7       3.359    0.114    0.510   -0.396    0.000  3.961  0.068 
 C10 #14    C4 #8       4.645   -0.044    0.012   -0.056    0.000  4.075  0.067 
 H1 #15     S1 #1       3.643   -0.031    0.115   -0.146    0.000  3.929  0.044 
 H1 #15     S2 #2       3.549   -0.014    0.158   -0.173    0.000  3.929  0.044 
 H1 #15     N1 #4       2.718    0.284    0.599   -0.315    0.000  3.489  0.031 
 H1 #15     C1 #5       2.732    0.413    0.760   -0.347    0.000  3.633  0.027 
 H1 #15     C3 #7       3.345   -0.017    0.078   -0.094    0.000  3.633  0.027 
 H2 #16     S2 #2       4.360   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H2 #16     N1 #4       2.644    0.422    0.798   -0.376    0.000  3.489  0.031 
 H2 #16     C1 #5       3.469   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H2 #16     C3 #7       3.785   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H3 #17     S1 #1       4.370   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H3 #17     S2 #2       3.080    0.370    0.802   -0.432    0.000  3.929  0.044 
 H3 #17     N1 #4       3.399   -0.031    0.043   -0.074    0.000  3.489  0.031 
 H3 #17     C1 #5       2.849    0.226    0.491   -0.265    0.000  3.633  0.027 
 H4 #18     N1 #4       2.508    0.816    1.342   -0.526  -13.550  3.489  0.031 
 H4 #18     C3 #7       2.685    0.517    0.905   -0.388    6.895  3.633  0.027 
 H4 #18     C7 #11      3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H4 #18     C8 #12      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H4 #18     C9 #13      3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H5 #19     C4 #8       3.418   -0.007    0.090   -0.097    0.929  3.793  0.025 
 H5 #19     C8 #12      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H5 #19     C9 #13      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #19     H4 #18      2.463    0.063    0.209   -0.145    2.229  2.970  0.022 
 H6 #20     C4 #8       3.898   -0.024    0.017   -0.041    1.088  3.793  0.025 
 H6 #20     C5 #9       3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H6 #20     C9 #13      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H6 #20     H5 #19      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H7 #21     C4 #8       3.414   -0.006    0.091   -0.098    0.930  3.793  0.025 
 H7 #21     C5 #9       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H7 #21     C6 #10      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H7 #21     H6 #20      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H8 #22     S1 #1       2.758    1.529    2.405   -0.876   -5.003  3.929  0.044 
 H8 #22     C3 #7       2.810    0.279    0.570   -0.290    6.594  3.633  0.027 
 H8 #22     C5 #9       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H8 #22     C6 #10      3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H8 #22     C7 #11      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H8 #22     H7 #21      2.446    0.074    0.226   -0.152    2.245  2.970  0.022 
 C10G #23   S1 #1       3.762   -0.032    0.477   -0.510    0.000  4.180  0.128 
 C10G #23   S2 #2       3.318    0.870    2.016   -1.147    0.000  4.180  0.128 
 C10G #23   C3 #7       3.359    0.114    0.510   -0.396    0.000  3.961  0.068 
 C10G #23   C4 #8       4.645   -0.044    0.012   -0.056    0.000  4.075  0.067 
 C10G #23   H1 #15      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 C10G #23   H2 #16      2.799    0.262    0.548   -0.286    0.000  3.599  0.028 
 C10G #23   H3 #17      2.783    0.285    0.582   -0.297    0.000  3.599  0.028 
 H1G #24    S1 #1       3.643   -0.031    0.115   -0.146    0.000  3.929  0.044 
 H1G #24    S2 #2       3.549   -0.014    0.158   -0.173    0.000  3.929  0.044 
 H1G #24    N1 #4       2.718    0.284    0.599   -0.315    0.000  3.489  0.031 
 H1G #24    C1 #5       2.732    0.413    0.760   -0.347    0.000  3.633  0.027 
 H1G #24    C3 #7       3.345   -0.017    0.078   -0.094    0.000  3.633  0.027 
 H1G #24    C10 #14     3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2G #25    S2 #2       4.360   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H2G #25    N1 #4       2.644    0.422    0.798   -0.376    0.000  3.489  0.031 
 H2G #25    C1 #5       3.469   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H2G #25    C3 #7       3.785   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H2G #25    C10 #14     2.799    0.262    0.548   -0.286    0.000  3.599  0.028 
 H2G #25    H2 #16      2.629    0.002    0.098   -0.095    0.000  2.970  0.022 
 H3G #26    S1 #1       4.370   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H3G #26    S2 #2       3.080    0.370    0.802   -0.432    0.000  3.929  0.044 
 H3G #26    N1 #4       3.399   -0.031    0.043   -0.074    0.000  3.489  0.031 
 H3G #26    C1 #5       2.849    0.226    0.491   -0.265    0.000  3.633  0.027 
 H3G #26    C10 #14     2.783    0.285    0.582   -0.297    0.000  3.599  0.028 
 H3G #26    H3 #17      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIKVIU

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2        22    C3 #3        22    C4 #4         1
 C5 #5         1    C6 #6         3    N1 #7        45    O1 #8         7
 O2 #9         6    O3 #10       32    O4 #11       32    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5    H9 #20       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR3R   C3 #3       CR3R   C4 #4       CR  
 C5 #5       CR     C6 #6       COO    N1 #7       NO2    O1 #8       O=CO
 O2 #9       OC=O   O3 #10      O2N    O4 #11      O2N    H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC     H9 #20      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.165    C2 #2     -0.195    C3 #3     -0.195    C4 #4      0.095
 C5 #5      0.095    C6 #6      0.720    N1 #7      0.875    O1 #8     -0.570
 O2 #9     -0.650    O3 #10    -0.520    O4 #11    -0.520    H1 #12     0.100
 H2 #13     0.100    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    O1 #8      0.000
 O2 #9      0.000    O3 #10     0.000    O4 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000    H9 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.63326
 
 Bond Stretching          0.60299
 Angle Bending            4.52479
 Out-of-Plane Bending     0.01828
 Stretch-Bend             0.42252
 Bond Torsion
     Rotatable Bonds      4.01059
     Ring Bonds           5.05775
     Total Torsion        9.06835
 Nonbonded
     vdW Repulsion       23.58174
     vdW Attraction     -16.81578
     Net vdW              6.76596
 Electrostatic          -18.76964
 
     RMS gradient =  3.37E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         22   22     0      1.525    1.499    0.026     0.179     3.969
 C1 #1      C3 #3         22   22     0      1.526    1.499    0.027     0.195     3.969
 C1 #1      C6 #6         22    3     0      1.465    1.465    0.000     0.000     4.593
 C1 #1      N1 #7         22   45     0      1.468    1.452    0.016     0.076     4.311
 C2 #2      C3 #3         22   22     0      1.512    1.499    0.013     0.046     3.969
 C2 #2      C4 #4         22    1     0      1.491    1.482    0.009     0.024     4.286
 C2 #2      H1 #12        22    5     0      1.087    1.082    0.005     0.010     5.191
 C3 #3      C5 #5         22    1     0      1.491    1.482    0.009     0.027     4.286
 C3 #3      H2 #13        22    5     0      1.087    1.082    0.005     0.010     5.191
 C4 #4      H3 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #4      H4 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      H5 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H6 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #5      H7 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H8 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      O1 #8          3    7     0      1.221    1.222   -0.001     0.001    12.950
 C6 #6      O2 #9          3    6     0      1.351    1.355   -0.004     0.006     5.801
 N1 #7      O3 #10        45   32     0      1.237    1.233    0.004     0.013     9.420
 N1 #7      O4 #11        45   32     0      1.237    1.233    0.004     0.011     9.420
 O2 #9      H9 #20         6   24     0      0.981    0.981    0.000     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     0.6030


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    22   22   22    3      59.419     60.000     -0.581      0.001      0.171
 C2   C1 #1      C6    22   22    3    0     124.522    119.252      5.270      0.505      0.861
 C2   C1 #1      N1    22   22   45    0     117.269    114.380      2.889      0.183      1.022
 C3   C1 #1      C6    22   22    3    0     122.958    119.252      3.706      0.253      0.861
 C3   C1 #1      N1    22   22   45    0     116.933    114.380      2.553      0.143      1.022
 C6   C1 #1      N1     3   22   45    0     108.591    110.033     -1.442      0.051      1.117
 C1   C2 #2      C3    22   22   22    3      60.328     60.000      0.328      0.000      0.171
 C1   C2 #2      C4    22   22    1    0     122.449    118.246      4.203      0.327      0.871
 C1   C2 #2      H1    22   22    5    0     117.405    117.875     -0.470      0.003      0.583
 C3   C2 #2      C4    22   22    1    0     122.215    118.246      3.969      0.292      0.871
 C3   C2 #2      H1    22   22    5    0     116.732    117.875     -1.143      0.017      0.583
 C4   C2 #2      H1     1   22    5    0     110.025    111.788     -1.763      0.042      0.604
 C1   C3 #3      C2    22   22   22    3      60.254     60.000      0.254      0.000      0.171
 C1   C3 #3      C5    22   22    1    0     121.631    118.246      3.385      0.214      0.871
 C1   C3 #3      H2    22   22    5    0     117.764    117.875     -0.111      0.000      0.583
 C2   C3 #3      C5    22   22    1    0     122.703    118.246      4.457      0.367      0.871
 C2   C3 #3      H2    22   22    5    0     116.665    117.875     -1.210      0.019      0.583
 C5   C3 #3      H2     1   22    5    0     110.092    111.788     -1.696      0.039      0.604
 C2   C4 #4      H3    22    1    5    0     113.357    110.380      2.977      0.118      0.618
 C2   C4 #4      H4    22    1    5    0     109.874    110.380     -0.506      0.003      0.618
 C2   C4 #4      H5    22    1    5    0     109.864    110.380     -0.516      0.004      0.618
 H3   C4 #4      H4     5    1    5    0     107.889    108.836     -0.947      0.010      0.516
 H3   C4 #4      H5     5    1    5    0     107.819    108.836     -1.017      0.012      0.516
 H4   C4 #4      H5     5    1    5    0     107.865    108.836     -0.971      0.011      0.516
 C3   C5 #5      H6    22    1    5    0     113.314    110.380      2.934      0.114      0.618
 C3   C5 #5      H7    22    1    5    0     109.810    110.380     -0.570      0.004      0.618
 C3   C5 #5      H8    22    1    5    0     109.919    110.380     -0.461      0.003      0.618
 H6   C5 #5      H7     5    1    5    0     107.712    108.836     -1.124      0.014      0.516
 H6   C5 #5      H8     5    1    5    0     107.992    108.836     -0.844      0.008      0.516
 H7   C5 #5      H8     5    1    5    0     107.926    108.836     -0.910      0.009      0.516
 C1   C6 #6      O1    22    3    7    0     124.607    121.851      2.756      0.179      1.093
 C1   C6 #6      O2    22    3    6    0     114.517    110.826      3.691      0.371      1.276
 O1   C6 #6      O2     7    3    6    0     120.868    124.425     -3.557      0.328      1.155
 C1   N1 #7      O3    22   45   32    0     116.854    117.503     -0.649      0.012      1.293
 C1   N1 #7      O4    22   45   32    0     117.211    117.503     -0.292      0.002      1.293
 O3   N1 #7      O4    32   45   32    0     125.923    128.036     -2.113      0.146      1.467
 C6   O2 #9      H9     3    6   24    0     104.636    111.948     -7.312      0.718      0.583

     TOTAL ANGLE STRAIN ENERGY =     4.5248


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    22   22    3    0     124.522      5.270      0.026      0.102      0.300
 C6   C1 #1      C2     3   22   22    0     124.522      5.270      0.000      0.001      0.300
 C2   C1 #1      N1    22   22   45    0     117.269      2.889      0.026      0.056      0.300
 N1   C1 #1      C2    45   22   22    0     117.269      2.889      0.016      0.035      0.300
 C3   C1 #1      C6    22   22    3    0     122.958      3.706      0.027      0.075      0.300
 C6   C1 #1      C3     3   22   22    0     122.958      3.706      0.000      0.000      0.300
 C3   C1 #1      N1    22   22   45    0     116.933      2.553      0.027      0.052      0.300
 N1   C1 #1      C3    45   22   22    0     116.933      2.553      0.016      0.031      0.300
 C6   C1 #1      N1     3   22   45    0     108.591     -1.442      0.000      0.000      0.300
 N1   C1 #1      C6    45   22    3    0     108.591     -1.442      0.016     -0.017      0.300
 C1   C2 #2      C4    22   22    1    0     122.449      4.203      0.026      0.011      0.039
 C4   C2 #2      C1     1   22   22    0     122.449      4.203      0.009      0.019      0.199
 C1   C2 #2      H1    22   22    5    0     117.405     -0.470      0.026     -0.003      0.108
 H1   C2 #2      C1     5   22   22    0     117.405     -0.470      0.005     -0.001      0.181
 C3   C2 #2      C4    22   22    1    0     122.215      3.969      0.013      0.005      0.039
 C4   C2 #2      C3     1   22   22    0     122.215      3.969      0.009      0.018      0.199
 C3   C2 #2      H1    22   22    5    0     116.732     -1.143      0.013     -0.004      0.108
 H1   C2 #2      C3     5   22   22    0     116.732     -1.143      0.005     -0.003      0.181
 C4   C2 #2      H1     1   22    5    0     110.025     -1.763      0.009     -0.003      0.067
 H1   C2 #2      C4     5   22    1    0     110.025     -1.763      0.005     -0.004      0.174
 C1   C3 #3      C5    22   22    1    0     121.631      3.385      0.027      0.009      0.039
 C5   C3 #3      C1     1   22   22    0     121.631      3.385      0.009      0.016      0.199
 C1   C3 #3      H2    22   22    5    0     117.764     -0.111      0.027     -0.001      0.108
 H2   C3 #3      C1     5   22   22    0     117.764     -0.111      0.005      0.000      0.181
 C2   C3 #3      C5    22   22    1    0     122.703      4.457      0.013      0.006      0.039
 C5   C3 #3      C2     1   22   22    0     122.703      4.457      0.009      0.021      0.199
 C2   C3 #3      H2    22   22    5    0     116.665     -1.210      0.013     -0.004      0.108
 H2   C3 #3      C2     5   22   22    0     116.665     -1.210      0.005     -0.003      0.181
 C5   C3 #3      H2     1   22    5    0     110.092     -1.696      0.009     -0.003      0.067
 H2   C3 #3      C5     5   22    1    0     110.092     -1.696      0.005     -0.004      0.174
 C2   C4 #4      H3    22    1    5    0     113.357      2.977      0.009      0.018      0.267
 H3   C4 #4      C2     5    1   22    0     113.357      2.977      0.000      0.000      0.055
 C2   C4 #4      H4    22    1    5    0     109.874     -0.506      0.009     -0.003      0.267
 H4   C4 #4      C2     5    1   22    0     109.874     -0.506      0.002      0.000      0.055
 C2   C4 #4      H5    22    1    5    0     109.864     -0.516      0.009     -0.003      0.267
 H5   C4 #4      C2     5    1   22    0     109.864     -0.516      0.002      0.000      0.055
 H3   C4 #4      H4     5    1    5    0     107.889     -0.947      0.000      0.000      0.115
 H4   C4 #4      H3     5    1    5    0     107.889     -0.947      0.002      0.000      0.115
 H3   C4 #4      H5     5    1    5    0     107.819     -1.017      0.000      0.000      0.115
 H5   C4 #4      H3     5    1    5    0     107.819     -1.017      0.002     -0.001      0.115
 H4   C4 #4      H5     5    1    5    0     107.865     -0.971      0.002      0.000      0.115
 H5   C4 #4      H4     5    1    5    0     107.865     -0.971      0.002      0.000      0.115
 C3   C5 #5      H6    22    1    5    0     113.314      2.934      0.009      0.019      0.267
 H6   C5 #5      C3     5    1   22    0     113.314      2.934      0.000      0.000      0.055
 C3   C5 #5      H7    22    1    5    0     109.810     -0.570      0.009     -0.004      0.267
 H7   C5 #5      C3     5    1   22    0     109.810     -0.570      0.002      0.000      0.055
 C3   C5 #5      H8    22    1    5    0     109.919     -0.461      0.009     -0.003      0.267
 H8   C5 #5      C3     5    1   22    0     109.919     -0.461      0.002      0.000      0.055
 H6   C5 #5      H7     5    1    5    0     107.712     -1.124      0.000      0.000      0.115
 H7   C5 #5      H6     5    1    5    0     107.712     -1.124      0.002     -0.001      0.115
 H6   C5 #5      H8     5    1    5    0     107.992     -0.844      0.000      0.000      0.115
 H8   C5 #5      H6     5    1    5    0     107.992     -0.844      0.002      0.000      0.115
 H7   C5 #5      H8     5    1    5    0     107.926     -0.910      0.002      0.000      0.115
 H8   C5 #5      H7     5    1    5    0     107.926     -0.910      0.002      0.000      0.115
 C1   C6 #6      O1    22    3    7    0     124.607      2.756      0.000      0.000      0.300
 O1   C6 #6      C1     7    3   22    0     124.607      2.756     -0.001     -0.002      0.300
 C1   C6 #6      O2    22    3    6    0     114.517      3.691      0.000      0.000      0.300
 O2   C6 #6      C1     6    3   22    0     114.517      3.691     -0.004     -0.011      0.300
 O1   C6 #6      O2     7    3    6    0     120.868     -3.557     -0.001      0.006      0.578
 O2   C6 #6      O1     6    3    7    0     120.868     -3.557     -0.004      0.017      0.494
 C1   N1 #7      O3    22   45   32    0     116.854     -0.649      0.016     -0.008      0.300
 O3   N1 #7      C1    32   45   22    0     116.854     -0.649      0.004     -0.002      0.300
 C1   N1 #7      O4    22   45   32    0     117.211     -0.292      0.016     -0.003      0.300
 O4   N1 #7      C1    32   45   22    0     117.211     -0.292      0.004     -0.001      0.300
 O3   N1 #7      O4    32   45   32    0     125.923     -2.113      0.004     -0.007      0.300
 O4   N1 #7      O3    32   45   32    0     125.923     -2.113      0.004     -0.007      0.300
 C6   O2 #9      H9     3    6   24    0     104.636     -7.312     -0.004      0.015      0.215
 H9   O2 #9      C6    24    6    3    0     104.636     -7.312      0.000      0.000      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4225


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C6   O1   O2 #9         22  3  7  6        -0.937       0.003      0.130
 C1   C6   O2   O1 #8         22  3  6  7         0.847       0.002      0.130
 O1   C6   O2   C1 #1          7  3  6 22        -0.898       0.002      0.130
 C1   N1   O3   O4 #11        22 45 32 32        -1.039       0.004      0.150
 C1   N1   O4   O3 #10        22 45 32 32         1.043       0.004      0.150
 O3   N1   O4   C1 #1         32 45 32 22        -1.145       0.004      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0183


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C5       22  22  22   1     0    -110.544     0.222   0.000   0.000   0.236
 C1   C2 #2      C3 #3      H2       22  22  22   5     0     108.265     0.214   0.000   0.000   0.236
 C1   C2 #2      C4 #4      H3       22  22   1   5     0      33.376     0.097   0.000   0.000   0.236
 C1   C2 #2      C4 #4      H4       22  22   1   5     0     154.166     0.092   0.000   0.000   0.236
 C1   C2 #2      C4 #4      H5       22  22   1   5     0     -87.316     0.101   0.000   0.000   0.236
 C1   C3 #3      C2 #2      C4       22  22  22   1     0     111.771     0.225   0.000   0.000   0.236
 C1   C3 #3      C2 #2      H1       22  22  22   5     0    -107.829     0.213   0.000   0.000   0.236
 C1   C3 #3      C5 #5      H6       22  22   1   5     0     -32.506     0.103   0.000   0.000   0.236
 C1   C3 #3      C5 #5      H7       22  22   1   5     0      87.983     0.106   0.000   0.000   0.236
 C1   C3 #3      C5 #5      H8       22  22   1   5     0    -153.430     0.097   0.000   0.000   0.236
 C1   C6 #6      O2 #9      H9       22   3   6  24     0     179.315     0.001   0.000   5.500   0.000
 C2   C1 #1      C3 #3      C5       22  22  22   1     0     112.263     0.226   0.000   0.000   0.236
 C2   C1 #1      C3 #3      H2       22  22  22   5     0    -106.456     0.208   0.000   0.000   0.236
 C2   C1 #1      C6 #6      O1       22  22   3   7     0    -130.083     0.607   0.000   0.400   0.400
 C2   C1 #1      C6 #6      O2       22  22   3   6     0      48.888     0.000   0.000   0.000   0.000
 C2   C1 #1      N1 #7      O3       22  22  45  32     0     -59.837     0.000   0.000   0.000   0.000
 C2   C1 #1      N1 #7      O4       22  22  45  32     0     118.994     0.000   0.000   0.000   0.000
 C2   C3 #3      C1 #1      C6       22  22  22   3     0    -113.665     0.230   0.000   0.000   0.236
 C2   C3 #3      C1 #1      N1       22  22  22  45     0     107.260     0.211   0.000   0.000   0.236
 C2   C3 #3      C5 #5      H6       22  22   1   5     0      40.215     0.058   0.000   0.000   0.236
 C2   C3 #3      C5 #5      H7       22  22   1   5     0     160.704     0.055   0.000   0.000   0.236
 C2   C3 #3      C5 #5      H8       22  22   1   5     0     -80.709     0.063   0.000   0.000   0.236
 C3   C1 #1      C2 #2      C4       22  22  22   1     0    -111.395     0.224   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H1       22  22  22   5     0     106.724     0.209   0.000   0.000   0.236
 C3   C1 #1      C6 #6      O1       22  22   3   7     0     -56.938     0.284   0.000   0.400   0.400
 C3   C1 #1      C6 #6      O2       22  22   3   6     0     122.032     0.000   0.000   0.000   0.000
 C3   C1 #1      N1 #7      O3       22  22  45  32     0    -127.496     0.000   0.000   0.000   0.000
 C3   C1 #1      N1 #7      O4       22  22  45  32     0      51.336     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C6       22  22  22   3     0     111.130     0.224   0.000   0.000   0.236
 C3   C2 #2      C1 #1      N1       22  22  22  45     0    -106.696     0.209   0.000   0.000   0.236
 C3   C2 #2      C4 #4      H3       22  22   1   5     0     -39.602     0.061   0.000   0.000   0.236
 C3   C2 #2      C4 #4      H4       22  22   1   5     0      81.188     0.065   0.000   0.000   0.236
 C3   C2 #2      C4 #4      H5       22  22   1   5     0    -160.294     0.057   0.000   0.000   0.236
 C4   C2 #2      C1 #1      C6        1  22  22   3     0      -0.265     0.236   0.000   0.000   0.236
 C4   C2 #2      C1 #1      N1        1  22  22  45     0     141.909     0.167   0.000   0.000   0.236
 C4   C2 #2      C3 #3      C5        1  22  22   1     0       1.228     0.236   0.000   0.000   0.236
 C4   C2 #2      C3 #3      H2        1  22  22   5     0    -139.964     0.177   0.000   0.000   0.236
 C5   C3 #3      C1 #1      C6        1  22  22   3     0      -1.402     0.236   0.000   0.000   0.236
 C5   C3 #3      C1 #1      N1        1  22  22  45     0    -140.478     0.174   0.000   0.000   0.236
 C5   C3 #3      C2 #2      H1        1  22  22   5     0     141.627     0.168   0.000   0.000   0.236
 C6   C1 #1      C2 #2      H1        3  22  22   5     0    -142.146     0.165   0.000   0.000   0.236
 C6   C1 #1      C3 #3      H2        3  22  22   5     0     139.879     0.178   0.000   0.000   0.236
 C6   C1 #1      N1 #7      O3        3  22  45  32     0      87.948     0.000   0.000   0.000   0.000
 C6   C1 #1      N1 #7      O4        3  22  45  32     0     -93.221     0.000   0.000   0.000   0.000
 N1   C1 #1      C2 #2      H1       45  22  22   5     0       0.028     0.236   0.000   0.000   0.236
 N1   C1 #1      C3 #3      H2       45  22  22   5     0       0.803     0.236   0.000   0.000   0.236
 N1   C1 #1      C6 #6      O1       45  22   3   7     0      85.025     0.545   0.000   0.400   0.400
 N1   C1 #1      C6 #6      O2       45  22   3   6     0     -96.004     0.000   0.000   0.000   0.000
 O1   C6 #6      O2 #9      H9        7   3   6  24     0      -1.672     1.609   1.662   6.152  -0.058
 H1   C2 #2      C3 #3      H2        5  22  22   5     0       0.436     0.236   0.000   0.000   0.236
 H1   C2 #2      C4 #4      H3        5  22   1   5     0     177.694     0.001   0.000   0.000   0.236
 H1   C2 #2      C4 #4      H4        5  22   1   5     0     -61.516     0.000   0.000   0.000   0.236
 H1   C2 #2      C4 #4      H5        5  22   1   5     0      57.002     0.001   0.000   0.000   0.236
 H2   C3 #3      C5 #5      H6        5  22   1   5     0    -176.394     0.002   0.000   0.000   0.236
 H2   C3 #3      C5 #5      H7        5  22   1   5     0     -55.906     0.003   0.000   0.000   0.236
 H2   C3 #3      C5 #5      H8        5  22   1   5     0      62.681     0.001   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     9.0683


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -7.993     6.766    23.582   -16.816   -18.770     4.011

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C4 #4       3.113    0.493    1.116   -0.624    0.711  3.938  0.068 
 C6 #6      C4 #4       3.155    0.433    1.026   -0.593    5.314  3.961  0.068 
 C6 #6      C5 #5       3.105    0.561    1.218   -0.657    5.399  3.961  0.068 
 N1 #7      C4 #4       3.854   -0.067    0.106   -0.173    5.303  3.984  0.070 
 N1 #7      C5 #5       3.838   -0.066    0.112   -0.178    5.325  3.984  0.070 
 O1 #8      C2 #2       3.654   -0.063    0.100   -0.163    7.474  3.776  0.066 
 O1 #8      C3 #3       3.190    0.122    0.515   -0.393    8.544  3.776  0.066 
 O1 #8      C4 #4       4.157   -0.050    0.017   -0.067   -4.274  3.747  0.067 
 O1 #8      C5 #5       3.256    0.044    0.376   -0.332   -5.439  3.747  0.067 
 O1 #8      N1 #7       3.099    0.288    0.798   -0.509  -39.451  3.805  0.067 
 O2 #9      C2 #2       3.068    0.339    0.877   -0.538   10.126  3.799  0.067 
 O2 #9      C3 #3       3.602   -0.058    0.132   -0.190    8.643  3.799  0.067 
 O2 #9      C4 #4       3.079    0.277    0.784   -0.507   -6.553  3.771  0.068 
 O2 #9      C5 #5       4.085   -0.056    0.024   -0.080   -4.959  3.771  0.068 
 O2 #9      N1 #7       3.166    0.214    0.686   -0.471  -44.045  3.827  0.069 
 O3 #10     C2 #2       2.997    0.566    1.229   -0.663    8.289  3.823  0.068 
 O3 #10     C3 #3       3.505   -0.038    0.203   -0.241    7.104  3.823  0.068 
 O3 #10     C4 #4       4.114   -0.057    0.024   -0.081   -3.939  3.795  0.069 
 O3 #10     C6 #6       3.043    0.443    1.044   -0.601  -30.152  3.823  0.068 
 O3 #10     O1 #8       3.936   -0.058    0.020   -0.078   24.690  3.559  0.076 
 O3 #10     O2 #9       3.348   -0.057    0.183   -0.240   33.033  3.590  0.076 
 O4 #11     C2 #2       3.458   -0.024    0.239   -0.263    7.199  3.823  0.068 
 O4 #11     C3 #3       2.935    0.771    1.528   -0.757    8.460  3.823  0.068 
 O4 #11     C5 #5       4.060   -0.060    0.029   -0.089   -3.992  3.795  0.069 
 O4 #11     C6 #6       3.093    0.332    0.873   -0.541  -29.672  3.823  0.068 
 O4 #11     O1 #8       3.396   -0.069    0.137   -0.206   28.560  3.559  0.076 
 O4 #11     O2 #9       4.123   -0.049    0.012   -0.061   26.895  3.590  0.076 
 H1 #12     C5 #5       3.508   -0.027    0.039   -0.066    0.665  3.599  0.028 
 H1 #12     C6 #6       3.519   -0.026    0.041   -0.068    5.025  3.633  0.027 
 H1 #12     N1 #7       2.719    0.501    0.885   -0.384    7.870  3.667  0.028 
 H1 #12     O3 #10      2.856    0.058    0.259   -0.202   -5.943  3.368  0.034 
 H1 #12     O4 #11      3.613   -0.030    0.014   -0.043   -4.714  3.368  0.034 
 H2 #13     C4 #4       3.496   -0.027    0.041   -0.068    0.667  3.599  0.028 
 H2 #13     C6 #6       3.500   -0.026    0.044   -0.070    5.051  3.633  0.027 
 H2 #13     N1 #7       2.719    0.500    0.884   -0.384    7.869  3.667  0.028 
 H2 #13     O3 #10      3.692   -0.027    0.010   -0.038   -4.614  3.368  0.034 
 H2 #13     O4 #11      2.755    0.135    0.389   -0.254   -6.156  3.368  0.034 
 H2 #13     H1 #12      2.489    0.050    0.186   -0.136    0.981  2.970  0.022 
 H3 #14     C1 #1       2.833    0.247    0.522   -0.275    0.000  3.633  0.027 
 H3 #14     C3 #3       2.850    0.226    0.491   -0.265    0.000  3.633  0.027 
 H3 #14     C5 #5       2.868    0.178    0.423   -0.245    0.000  3.599  0.028 
 H3 #14     C6 #6       2.869    0.202    0.456   -0.254    0.000  3.633  0.027 
 H3 #14     O2 #9       2.757    0.105    0.343   -0.239    0.000  3.325  0.035 
 H3 #14     H1 #12      3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H4 #15     C1 #1       3.505   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H4 #15     C3 #3       3.069    0.052    0.216   -0.165    0.000  3.633  0.027 
 H4 #15     C5 #5       3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H4 #15     H1 #12      2.469    0.060    0.203   -0.143    0.000  2.970  0.022 
 H5 #16     C1 #1       3.127    0.028    0.174   -0.146    0.000  3.633  0.027 
 H5 #16     C3 #3       3.507   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H5 #16     C6 #6       3.493   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H5 #16     O2 #9       3.015   -0.014    0.120   -0.133    0.000  3.325  0.035 
 H5 #16     H1 #12      2.440    0.078    0.232   -0.155    0.000  2.970  0.022 
 H6 #17     C1 #1       2.814    0.273    0.561   -0.288    0.000  3.633  0.027 
 H6 #17     C2 #2       2.862    0.211    0.469   -0.258    0.000  3.633  0.027 
 H6 #17     C4 #4       2.889    0.157    0.391   -0.234    0.000  3.599  0.028 
 H6 #17     C6 #6       2.805    0.286    0.579   -0.293    0.000  3.633  0.027 
 H6 #17     O1 #8       2.906    0.003    0.162   -0.159    0.000  3.280  0.036 
 H6 #17     O2 #9       3.567   -0.030    0.014   -0.045    0.000  3.325  0.035 
 H6 #17     H2 #13      3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H6 #17     H3 #14      2.278    0.247    0.487   -0.240    0.000  2.970  0.022 
 H7 #18     C1 #1       3.122    0.030    0.177   -0.147    0.000  3.633  0.027 
 H7 #18     C2 #2       3.512   -0.026    0.042   -0.069    0.000  3.633  0.027 
 H7 #18     C6 #6       3.439   -0.024    0.055   -0.079    0.000  3.633  0.027 
 H7 #18     O1 #8       3.225   -0.036    0.045   -0.081    0.000  3.280  0.036 
 H7 #18     H2 #13      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H8 #19     C1 #1       3.498   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H8 #19     C2 #2       3.073    0.050    0.213   -0.163    0.000  3.633  0.027 
 H8 #19     C4 #4       3.348   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H8 #19     H2 #13      2.479    0.055    0.195   -0.140    0.000  2.970  0.022 
 H9 #20     C1 #1       3.175   -0.031    0.053   -0.084    6.372  3.299  0.033 
 H9 #20     O1 #8       2.228   -0.009    0.060   -0.069  -31.163  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIKYAP

 RING  1 HAS   5 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  4 has  0 PI electrons
 SUBRING  5 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2        20    C3 #3        20    C4 #4         3
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8        20
 C9 #9        20    C10 #10       1    C11 #11       1    BR1 #12      13
 N1 #13       45    O1 #14       32    O2 #15       32    O3 #16        7
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR4R   C3 #3       CR4R   C4 #4       C=OR
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       CR4R
 C9 #9       CR4R   C10 #10     CR     C11 #11     CR     BR1 #12     BR  
 N1 #13      NO2    O1 #14      O2N    O2 #15      O2N    O3 #16      O=CR
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.470    C2 #2      0.000    C3 #3      0.053    C4 #4      0.456
 C5 #5      0.061    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    BR1 #12   -0.230
 N1 #13     0.800    O1 #14    -0.520    O2 #15    -0.520    O3 #16    -0.570
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    BR1 #12    0.000
 N1 #13     0.000    O1 #14     0.000    O2 #15     0.000    O3 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     87.86543
 
 Bond Stretching          7.12908
 Angle Bending           41.30605
 Out-of-Plane Bending     0.01980
 Stretch-Bend            -3.99093
 Bond Torsion
     Rotatable Bonds      0.29569
     Ring Bonds          11.61269
     Total Torsion       11.90839
 Nonbonded
     vdW Repulsion       55.51148
     vdW Attraction     -36.17515
     Net vdW             19.33633
 Electrostatic           12.15671
 
     RMS gradient =  2.16E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1   20     0      1.535    1.504    0.031     0.304     4.650
 C1 #1      C6 #6          1    1     0      1.543    1.508    0.035     0.347     4.258
 C1 #1      BR1 #12        1   13     0      1.959    1.949    0.010     0.018     2.529
 C1 #1      N1 #13         1   45     0      1.509    1.480    0.029     0.219     3.844
 C2 #2      C3 #3         20   20     0      1.578    1.526    0.052     0.643     3.663
 C2 #2      C8 #8         20   20     0      1.553    1.526    0.027     0.187     3.663
 C2 #2      H1 #17        20    5     0      1.094    1.093    0.001     0.000     4.852
 C3 #3      C4 #4         20    3     0      1.579    1.530    0.049     0.525     3.298
 C3 #3      C9 #9         20   20     0      1.549    1.526    0.023     0.132     3.663
 C3 #3      H2 #18        20    5     0      1.091    1.093   -0.002     0.001     4.852
 C4 #4      C5 #5          3    1     0      1.515    1.492    0.023     0.159     4.190
 C4 #4      O3 #16         3    7     0      1.216    1.222   -0.006     0.033    12.950
 C5 #5      C6 #6          1    1     0      1.584    1.508    0.076     1.507     4.258
 C5 #5      C10 #10        1    1     0      1.559    1.508    0.051     0.732     4.258
 C5 #5      H3 #19         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C6 #6      C7 #7          1    1     0      1.560    1.508    0.052     0.737     4.258
 C6 #6      H4 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      C8 #8          1   20     0      1.550    1.504    0.046     0.635     4.650
 C7 #7      C11 #11        1    1     0      1.516    1.508    0.008     0.019     4.258
 C7 #7      H5 #21         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #8      C9 #9         20   20     0      1.533    1.526    0.007     0.014     3.663
 C8 #8      H6 #22        20    5     0      1.092    1.093   -0.001     0.000     4.852
 C9 #9      C10 #10       20    1     0      1.558    1.504    0.054     0.864     4.650
 C9 #9      H7 #23        20    5     0      1.091    1.093   -0.002     0.001     4.852
 C10 #10    C11 #11        1    1     0      1.513    1.508    0.005     0.007     4.258
 C10 #10    H8 #24         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C11 #11    H9 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #11    H10 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 N1 #13     O1 #14        45   32     0      1.239    1.233    0.006     0.021     9.420
 N1 #13     O2 #15        45   32     0      1.239    1.233    0.006     0.021     9.420

      TOTAL BOND STRAIN ENERGY =     7.1291


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    20    1    1    0     102.085    108.659     -6.574      1.012      1.021
 C2   C1 #1      BR1   20    1   13    0     110.477    106.534      3.943      0.359      1.084
 C2   C1 #1      N1    20    1   45    0     114.677    106.335      8.342      1.680      1.169
 C6   C1 #1      BR1    1    1   13    0     112.411    106.820      5.591      0.710      1.078
 C6   C1 #1      N1     1    1   45    0     113.790    105.028      8.762      1.891      1.197
 BR1  C1 #1      N1    13    1   45    0     103.696    101.383      2.313      0.151      1.305
 C1   C2 #2      C3     1   20   20    0     113.215    113.313     -0.098      0.000      0.502
 C1   C2 #2      C8     1   20   20    0     102.752    113.313    -10.561      1.318      0.502
 C1   C2 #2      H1     1   20    5    0     117.986    114.057      3.929      0.137      0.417
 C3   C2 #2      C8    20   20   20    4      89.043     90.294     -1.251      0.040      1.149
 C3   C2 #2      H1    20   20    5    0     114.042    113.940      0.102      0.000      0.564
 C8   C2 #2      H1    20   20    5    0     115.722    113.940      1.782      0.039      0.564
 C2   C3 #3      C4    20   20    3    0     112.218    118.273     -6.055      0.711      0.849
 C2   C3 #3      C9    20   20   20    4      89.294     90.294     -1.000      0.025      1.149
 C2   C3 #3      H2    20   20    5    0     116.161    113.940      2.221      0.060      0.564
 C4   C3 #3      C9     3   20   20    0     103.514    118.273    -14.759      4.472      0.849
 C4   C3 #3      H2     3   20    5    0     116.204    112.989      3.215      0.138      0.624
 C9   C3 #3      H2    20   20    5    0     115.802    113.940      1.862      0.042      0.564
 C3   C4 #4      C5    20    3    1    0     102.882    120.312    -17.430      6.200      0.830
 C3   C4 #4      O3    20    3    7    0     131.613    129.492      2.121      0.069      0.713
 C5   C4 #4      O3     1    3    7    0     125.487    124.410      1.077      0.024      0.938
 C4   C5 #5      C6     3    1    1    0     111.497    107.517      3.980      0.262      0.777
 C4   C5 #5      C10    3    1    1    0      99.451    107.517     -8.066      1.170      0.777
 C4   C5 #5      H3     3    1    5    0     114.303    108.385      5.918      0.478      0.650
 C6   C5 #5      C10    1    1    1    0     102.240    109.608     -7.368      1.065      0.851
 C6   C5 #5      H3     1    1    5    0     113.893    110.549      3.344      0.152      0.636
 C10  C5 #5      H3     1    1    5    0     113.957    110.549      3.408      0.158      0.636
 C1   C6 #6      C5     1    1    1    0     114.585    109.608      4.977      0.446      0.851
 C1   C6 #6      C7     1    1    1    0     101.388    109.608     -8.220      1.333      0.851
 C1   C6 #6      H4     1    1    5    0     115.296    110.549      4.747      0.304      0.636
 C5   C6 #6      C7     1    1    1    0     101.071    109.608     -8.537      1.441      0.851
 C5   C6 #6      H4     1    1    5    0     111.091    110.549      0.542      0.004      0.636
 C7   C6 #6      H4     1    1    5    0     112.050    110.549      1.501      0.031      0.636
 C6   C7 #7      C8     1    1   20    0     101.245    108.659     -7.414      1.294      1.021
 C6   C7 #7      C11    1    1    1    0     105.659    109.608     -3.949      0.299      0.851
 C6   C7 #7      H5     1    1    5    0     115.096    110.549      4.547      0.279      0.636
 C8   C7 #7      C11   20    1    1    0     104.412    108.659     -4.247      0.416      1.021
 C8   C7 #7      H5    20    1    5    0     113.871    111.000      2.871      0.125      0.706
 C11  C7 #7      H5     1    1    5    0     115.060    110.549      4.511      0.275      0.636
 C2   C8 #8      C7    20   20    1    0     108.424    113.313     -4.889      0.272      0.502
 C2   C8 #8      C9    20   20   20    4      90.778     90.294      0.484      0.006      1.149
 C2   C8 #8      H6    20   20    5    0     117.623    113.940      3.683      0.163      0.564
 C7   C8 #8      C9     1   20   20    0     102.406    113.313    -10.907      1.409      0.502
 C7   C8 #8      H6     1   20    5    0     117.545    114.057      3.488      0.108      0.417
 C9   C8 #8      H6    20   20    5    0     116.080    113.940      2.140      0.056      0.564
 C3   C9 #9      C8    20   20   20    4      90.858     90.294      0.564      0.008      1.149
 C3   C9 #9      C10   20   20    1    0     105.605    113.313     -7.708      0.689      0.502
 C3   C9 #9      H7    20   20    5    0     118.200    113.940      4.260      0.218      0.564
 C8   C9 #9      C10   20   20    1    0     102.936    113.313    -10.377      1.271      0.502
 C8   C9 #9      H7    20   20    5    0     116.914    113.940      2.974      0.107      0.564
 C10  C9 #9      H7     1   20    5    0     118.143    114.057      4.086      0.148      0.417
 C5   C10 #10    C9     1    1   20    0     104.010    108.659     -4.649      0.500      1.021
 C5   C10 #10    C11    1    1    1    0     103.766    109.608     -5.842      0.663      0.851
 C5   C10 #10    H8     1    1    5    0     114.384    110.549      3.835      0.200      0.636
 C9   C10 #10    C11   20    1    1    0     103.252    108.659     -5.407      0.679      1.021
 C9   C10 #10    H8    20    1    5    0     113.402    111.000      2.402      0.088      0.706
 C11  C10 #10    H8     1    1    5    0     116.550    110.549      6.001      0.481      0.636
 C7   C11 #11    C10    1    1    1    0      94.018    109.608    -15.590      5.028      0.851
 C7   C11 #11    H9     1    1    5    0     113.182    110.549      2.633      0.095      0.636
 C7   C11 #11    H10    1    1    5    0     112.499    110.549      1.950      0.052      0.636
 C10  C11 #11    H9     1    1    5    0     113.330    110.549      2.781      0.106      0.636
 C10  C11 #11    H10    1    1    5    0     112.602    110.549      2.053      0.058      0.636
 H9   C11 #11    H10    5    1    5    0     110.394    108.836      1.558      0.027      0.516
 C1   N1 #13     O1     1   45   32    0     117.196    118.182     -0.986      0.027      1.260
 C1   N1 #13     O2     1   45   32    0     117.344    118.182     -0.838      0.020      1.260
 O1   N1 #13     O2    32   45   32    0     125.458    128.036     -2.578      0.218      1.467

     TOTAL ANGLE STRAIN ENERGY =    41.3060


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    20    1    1    0     102.085     -6.574      0.031     -0.154      0.300
 C6   C1 #1      C2     1    1   20    0     102.085     -6.574      0.035     -0.173      0.300
 C2   C1 #1      BR1   20    1   13    0     110.477      3.943      0.031      0.092      0.300
 BR1  C1 #1      C2    13    1   20    0     110.477      3.943      0.010      0.050      0.500
 C2   C1 #1      N1    20    1   45    0     114.677      8.342      0.031      0.195      0.300
 N1   C1 #1      C2    45    1   20    0     114.677      8.342      0.029      0.182      0.300
 C6   C1 #1      BR1    1    1   13    0     112.411      5.591      0.035      0.147      0.300
 BR1  C1 #1      C6    13    1    1    0     112.411      5.591      0.010      0.071      0.500
 C6   C1 #1      N1     1    1   45    0     113.790      8.762      0.035      0.230      0.300
 N1   C1 #1      C6    45    1    1    0     113.790      8.762      0.029      0.191      0.300
 BR1  C1 #1      N1    13    1   45    0     103.696      2.313      0.010      0.029      0.500
 N1   C1 #1      BR1   45    1   13    0     103.696      2.313      0.029      0.050      0.300
 C1   C2 #2      C3     1   20   20    0     113.215     -0.098      0.031     -0.001      0.179
 C3   C2 #2      C1    20   20    1    0     113.215     -0.098      0.052      0.000      0.004
 C1   C2 #2      C8     1   20   20    0     102.752    -10.561      0.031     -0.148      0.179
 C8   C2 #2      C1    20   20    1    0     102.752    -10.561      0.027     -0.003      0.004
 C1   C2 #2      H1     1   20    5    0     117.986      3.929      0.031      0.089      0.290
 H1   C2 #2      C1     5   20    1    0     117.986      3.929      0.001      0.001      0.098
 C3   C2 #2      C8    20   20   20    4      89.043     -1.251      0.052     -0.046      0.283
 C8   C2 #2      C3    20   20   20    4      89.043     -1.251      0.027     -0.024      0.283
 C3   C2 #2      H1    20   20    5    0     114.042      0.102      0.052      0.001      0.079
 H1   C2 #2      C3     5   20   20    0     114.042      0.102      0.001      0.000      0.101
 C8   C2 #2      H1    20   20    5    0     115.722      1.782      0.027      0.010      0.079
 H1   C2 #2      C8     5   20   20    0     115.722      1.782      0.001      0.000      0.101
 C2   C3 #3      C4    20   20    3    0     112.218     -6.055      0.052     -0.237      0.300
 C4   C3 #3      C2     3   20   20    0     112.218     -6.055      0.049     -0.225      0.300
 C2   C3 #3      C9    20   20   20    4      89.294     -1.000      0.052     -0.037      0.283
 C9   C3 #3      C2    20   20   20    4      89.294     -1.000      0.023     -0.016      0.283
 C2   C3 #3      H2    20   20    5    0     116.161      2.221      0.052      0.023      0.079
 H2   C3 #3      C2     5   20   20    0     116.161      2.221     -0.002     -0.001      0.101
 C4   C3 #3      C9     3   20   20    0     103.514    -14.759      0.049     -0.549      0.300
 C9   C3 #3      C4    20   20    3    0     103.514    -14.759      0.023     -0.254      0.300
 C4   C3 #3      H2     3   20    5    0     116.204      3.215      0.049     -0.020     -0.049
 H2   C3 #3      C4     5   20    3    0     116.204      3.215     -0.002     -0.003      0.171
 C9   C3 #3      H2    20   20    5    0     115.802      1.862      0.023      0.008      0.079
 H2   C3 #3      C9     5   20   20    0     115.802      1.862     -0.002     -0.001      0.101
 C3   C4 #4      C5    20    3    1    0     102.882    -17.430      0.049     -0.648      0.300
 C5   C4 #4      C3     1    3   20    0     102.882    -17.430      0.023     -0.308      0.300
 C3   C4 #4      O3    20    3    7    0     131.613      2.121      0.049     -0.048     -0.181
 O3   C4 #4      C3     7    3   20    0     131.613      2.121     -0.006     -0.027      0.865
 C5   C4 #4      O3     1    3    7    0     125.487      1.077      0.023      0.010      0.154
 O3   C4 #4      C5     7    3    1    0     125.487      1.077     -0.006     -0.014      0.856
 C4   C5 #5      C6     3    1    1    0     111.497      3.980      0.023      0.022      0.092
 C6   C5 #5      C4     1    1    3    0     111.497      3.980      0.076      0.159      0.211
 C4   C5 #5      C10    3    1    1    0      99.451     -8.066      0.023     -0.044      0.092
 C10  C5 #5      C4     1    1    3    0      99.451     -8.066      0.051     -0.220      0.211
 C4   C5 #5      H3     3    1    5    0     114.303      5.918      0.023      0.055      0.157
 H3   C5 #5      C4     5    1    3    0     114.303      5.918     -0.002     -0.003      0.115
 C6   C5 #5      C10    1    1    1    0     102.240     -7.368      0.076     -0.288      0.206
 C10  C5 #5      C6     1    1    1    0     102.240     -7.368      0.051     -0.196      0.206
 C6   C5 #5      H3     1    1    5    0     113.893      3.344      0.076      0.144      0.227
 H3   C5 #5      C6     5    1    1    0     113.893      3.344     -0.002     -0.001      0.070
 C10  C5 #5      H3     1    1    5    0     113.957      3.408      0.051      0.100      0.227
 H3   C5 #5      C10    5    1    1    0     113.957      3.408     -0.002     -0.001      0.070
 C1   C6 #6      C5     1    1    1    0     114.585      4.977      0.035      0.090      0.206
 C5   C6 #6      C1     1    1    1    0     114.585      4.977      0.076      0.195      0.206
 C1   C6 #6      C7     1    1    1    0     101.388     -8.220      0.035     -0.148      0.206
 C7   C6 #6      C1     1    1    1    0     101.388     -8.220      0.052     -0.219      0.206
 C1   C6 #6      H4     1    1    5    0     115.296      4.747      0.035      0.094      0.227
 H4   C6 #6      C1     5    1    1    0     115.296      4.747      0.002      0.002      0.070
 C5   C6 #6      C7     1    1    1    0     101.071     -8.537      0.076     -0.334      0.206
 C7   C6 #6      C5     1    1    1    0     101.071     -8.537      0.052     -0.228      0.206
 C5   C6 #6      H4     1    1    5    0     111.091      0.542      0.076      0.023      0.227
 H4   C6 #6      C5     5    1    1    0     111.091      0.542      0.002      0.000      0.070
 C7   C6 #6      H4     1    1    5    0     112.050      1.501      0.052      0.044      0.227
 H4   C6 #6      C7     5    1    1    0     112.050      1.501      0.002      0.000      0.070
 C6   C7 #7      C8     1    1   20    0     101.245     -7.414      0.052     -0.288      0.300
 C8   C7 #7      C6    20    1    1    0     101.245     -7.414      0.046     -0.255      0.300
 C6   C7 #7      C11    1    1    1    0     105.659     -3.949      0.052     -0.105      0.206
 C11  C7 #7      C6     1    1    1    0     105.659     -3.949      0.008     -0.016      0.206
 C6   C7 #7      H5     1    1    5    0     115.096      4.547      0.052      0.134      0.227
 H5   C7 #7      C6     5    1    1    0     115.096      4.547     -0.001     -0.001      0.070
 C8   C7 #7      C11   20    1    1    0     104.412     -4.247      0.046     -0.146      0.300
 C11  C7 #7      C8     1    1   20    0     104.412     -4.247      0.008     -0.025      0.300
 C8   C7 #7      H5    20    1    5    0     113.871      2.871      0.046      0.107      0.327
 H5   C7 #7      C8     5    1   20    0     113.871      2.871     -0.001     -0.001      0.069
 C11  C7 #7      H5     1    1    5    0     115.060      4.511      0.008      0.020      0.227
 H5   C7 #7      C11    5    1    1    0     115.060      4.511     -0.001     -0.001      0.070
 C2   C8 #8      C7    20   20    1    0     108.424     -4.889      0.027     -0.001      0.004
 C7   C8 #8      C2     1   20   20    0     108.424     -4.889      0.046     -0.100      0.179
 C2   C8 #8      C9    20   20   20    4      90.778      0.484      0.027      0.009      0.283
 C9   C8 #8      C2    20   20   20    4      90.778      0.484      0.007      0.003      0.283
 C2   C8 #8      H6    20   20    5    0     117.623      3.683      0.027      0.020      0.079
 H6   C8 #8      C2     5   20   20    0     117.623      3.683     -0.001     -0.001      0.101
 C7   C8 #8      C9     1   20   20    0     102.406    -10.907      0.046     -0.224      0.179
 C9   C8 #8      C7    20   20    1    0     102.406    -10.907      0.007     -0.001      0.004
 C7   C8 #8      H6     1   20    5    0     117.545      3.488      0.046      0.116      0.290
 H6   C8 #8      C7     5   20    1    0     117.545      3.488     -0.001     -0.001      0.098
 C9   C8 #8      H6    20   20    5    0     116.080      2.140      0.007      0.003      0.079
 H6   C8 #8      C9     5   20   20    0     116.080      2.140     -0.001     -0.001      0.101
 C3   C9 #9      C8    20   20   20    4      90.858      0.564      0.023      0.009      0.283
 C8   C9 #9      C3    20   20   20    4      90.858      0.564      0.007      0.003      0.283
 C3   C9 #9      C10   20   20    1    0     105.605     -7.708      0.023     -0.002      0.004
 C10  C9 #9      C3     1   20   20    0     105.605     -7.708      0.054     -0.186      0.179
 C3   C9 #9      H7    20   20    5    0     118.200      4.260      0.023      0.019      0.079
 H7   C9 #9      C3     5   20   20    0     118.200      4.260     -0.002     -0.002      0.101
 C8   C9 #9      C10   20   20    1    0     102.936    -10.377      0.007     -0.001      0.004
 C10  C9 #9      C8     1   20   20    0     102.936    -10.377      0.054     -0.250      0.179
 C8   C9 #9      H7    20   20    5    0     116.914      2.974      0.007      0.004      0.079
 H7   C9 #9      C8     5   20   20    0     116.914      2.974     -0.002     -0.001      0.101
 C10  C9 #9      H7     1   20    5    0     118.143      4.086      0.054      0.159      0.290
 H7   C9 #9      C10    5   20    1    0     118.143      4.086     -0.002     -0.002      0.098
 C5   C10 #10    C9     1    1   20    0     104.010     -4.649      0.051     -0.180      0.300
 C9   C10 #10    C5    20    1    1    0     104.010     -4.649      0.054     -0.188      0.300
 C5   C10 #10    C11    1    1    1    0     103.766     -5.842      0.051     -0.155      0.206
 C11  C10 #10    C5     1    1    1    0     103.766     -5.842      0.005     -0.014      0.206
 C5   C10 #10    H8     1    1    5    0     114.384      3.835      0.051      0.112      0.227
 H8   C10 #10    C5     5    1    1    0     114.384      3.835     -0.001      0.000      0.070
 C9   C10 #10    C11   20    1    1    0     103.252     -5.407      0.054     -0.218      0.300
 C11  C10 #10    C9     1    1   20    0     103.252     -5.407      0.005     -0.019      0.300
 C9   C10 #10    H8    20    1    5    0     113.402      2.402      0.054      0.106      0.327
 H8   C10 #10    C9     5    1   20    0     113.402      2.402     -0.001      0.000      0.069
 C11  C10 #10    H8     1    1    5    0     116.550      6.001      0.005      0.016      0.227
 H8   C10 #10    C11    5    1    1    0     116.550      6.001     -0.001     -0.001      0.070
 C7   C11 #11    C10    1    1    1    0      94.018    -15.590      0.008     -0.064      0.206
 C10  C11 #11    C7     1    1    1    0      94.018    -15.590      0.005     -0.038      0.206
 C7   C11 #11    H9     1    1    5    0     113.182      2.633      0.008      0.012      0.227
 H9   C11 #11    C7     5    1    1    0     113.182      2.633      0.001      0.000      0.070
 C7   C11 #11    H10    1    1    5    0     112.499      1.950      0.008      0.009      0.227
 H10  C11 #11    C7     5    1    1    0     112.499      1.950      0.002      0.001      0.070
 C10  C11 #11    H9     1    1    5    0     113.330      2.781      0.005      0.007      0.227
 H9   C11 #11    C10    5    1    1    0     113.330      2.781      0.001      0.000      0.070
 C10  C11 #11    H10    1    1    5    0     112.602      2.053      0.005      0.006      0.227
 H10  C11 #11    C10    5    1    1    0     112.602      2.053      0.002      0.001      0.070
 H9   C11 #11    H10    5    1    5    0     110.394      1.558      0.001      0.000      0.115
 H10  C11 #11    H9     5    1    5    0     110.394      1.558      0.002      0.001      0.115
 C1   N1 #13     O1     1   45   32    0     117.196     -0.986      0.029     -0.022      0.300
 O1   N1 #13     C1    32   45    1    0     117.196     -0.986      0.006     -0.004      0.300
 C1   N1 #13     O2     1   45   32    0     117.344     -0.838      0.029     -0.018      0.300
 O2   N1 #13     C1    32   45    1    0     117.344     -0.838      0.006     -0.003      0.300
 O1   N1 #13     O2    32   45   32    0     125.458     -2.578      0.006     -0.011      0.300
 O2   N1 #13     O1    32   45   32    0     125.458     -2.578      0.006     -0.011      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.9909


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   C4   C5   O3 #16        20  3  1  7        -1.143       0.004      0.146
 C3   C4   O3   C5 #5         20  3  7  1         1.490       0.007      0.146
 C5   C4   O3   C3 #3          1  3  7 20        -1.368       0.006      0.146
 C1   N1   O1   O2 #15         1 45 32 32         0.491       0.001      0.150
 C1   N1   O2   O1 #14         1 45 32 32        -0.491       0.001      0.150
 O1   N1   O2   C1 #1         32 45 32  1         0.536       0.001      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0198


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4        1  20  20   3     0      -0.393     0.200   0.000   0.000   0.200
 C1   C2 #2      C3 #3      C9        1  20  20  20     0    -104.718     0.035  -0.063  -0.064   0.140
 C1   C2 #2      C3 #3      H2        1  20  20   5     0     136.667     0.332   0.067   0.081   0.347
 C1   C2 #2      C8 #8      C7        1  20  20   1     5      11.504     0.215   0.000   0.000   0.236
 C1   C2 #2      C8 #8      C9        1  20  20  20     0     114.859     0.067  -0.063  -0.064   0.140
 C1   C2 #2      C8 #8      H6        1  20  20   5     0    -124.920     0.410   0.067   0.081   0.347
 C1   C6 #6      C5 #5      C4        1   1   1   3     0      -0.566     0.209   0.066  -0.156   0.143
 C1   C6 #6      C5 #5      C10       1   1   1   1     0     104.863     0.957   0.103   0.681   0.332
 C1   C6 #6      C5 #5      H3        1   1   1   5     0    -131.733    -0.004   0.639  -0.630   0.264
 C1   C6 #6      C7 #7      C8        1   1   1  20     5     -41.020     0.172   0.200  -0.800   1.500
 C1   C6 #6      C7 #7      C11       1   1   1   1     0    -149.640     0.350   0.103   0.681   0.332
 C1   C6 #6      C7 #7      H5        1   1   1   5     0      82.260    -0.176   0.639  -0.630   0.264
 C2   C1 #1      C6 #6      C5       20   1   1   1     0     -58.287     0.001   0.000   0.000   0.300
 C2   C1 #1      C6 #6      C7       20   1   1   1     5      49.625    -0.192   0.200  -0.800   1.500
 C2   C1 #1      C6 #6      H4       20   1   1   5     0     170.875     0.017   0.000   0.000   0.300
 C2   C1 #1      N1 #13     O1       20   1  45  32     0     -29.599     0.051   0.000   0.000   0.100
 C2   C1 #1      N1 #13     O2       20   1  45  32     0     150.954     0.048   0.000   0.000   0.100
 C2   C3 #3      C4 #4      C5       20  20   3   1     0     -59.101     0.000   0.000   0.000  -0.300
 C2   C3 #3      C4 #4      O3       20  20   3   7     0     119.371     0.000   0.000   0.000   0.000
 C2   C3 #3      C9 #9      C8       20  20  20  20     4       1.257     0.000   0.000   0.000   0.000
 C2   C3 #3      C9 #9      C10      20  20  20   1     0     104.946     0.036  -0.063  -0.064   0.140
 C2   C3 #3      C9 #9      H7       20  20  20   5     0    -120.190     0.293  -0.057   0.000   0.307
 C2   C8 #8      C7 #7      C6       20  20   1   1     5      18.297     0.276   0.000   0.000   0.350
 C2   C8 #8      C7 #7      C11      20  20   1   1     0     127.884     0.335   0.000   0.000   0.350
 C2   C8 #8      C7 #7      H5       20  20   1   5     0    -105.819     0.313   0.000   0.000   0.361
 C2   C8 #8      C9 #9      C3       20  20  20  20     4      -1.277     0.000   0.000   0.000   0.000
 C2   C8 #8      C9 #9      C10      20  20  20   1     0    -107.506     0.045  -0.063  -0.064   0.140
 C2   C8 #8      C9 #9      H7       20  20  20   5     0     121.244     0.293  -0.057   0.000   0.307
 C3   C2 #2      C1 #1      C6       20  20   1   1     0      57.264     0.002   0.000   0.000   0.350
 C3   C2 #2      C1 #1      BR1      20  20   1  13     0     177.009     0.002   0.000   0.000   0.350
 C3   C2 #2      C1 #1      N1       20  20   1  45     0     -66.265     0.009   0.000   0.000   0.350
 C3   C2 #2      C8 #8      C7       20  20  20   1     0    -102.102     0.025  -0.063  -0.064   0.140
 C3   C2 #2      C8 #8      C9       20  20  20  20     4       1.254     0.000   0.000   0.000   0.000
 C3   C2 #2      C8 #8      H6       20  20  20   5     0     121.475     0.293  -0.057   0.000   0.307
 C3   C4 #4      C5 #5      C6       20   3   1   1     0      58.513     0.001   0.000   0.000   0.550
 C3   C4 #4      C5 #5      C10      20   3   1   1     5     -48.738     0.000   0.000   0.000   0.000
 C3   C4 #4      C5 #5      H3       20   3   1   5     0    -170.531     0.033   0.000   0.000   0.550
 C3   C9 #9      C8 #8      C7       20  20  20   1     0     107.786     0.046  -0.063  -0.064   0.140
 C3   C9 #9      C8 #8      H6       20  20  20   5     0    -122.805     0.292  -0.057   0.000   0.307
 C3   C9 #9      C10 #10    C5       20  20   1   1     5     -21.954     0.247   0.000   0.000   0.350
 C3   C9 #9      C10 #10    C11      20  20   1   1     0    -130.057     0.326   0.000   0.000   0.350
 C3   C9 #9      C10 #10    H8       20  20   1   5     0     102.909     0.293   0.000   0.000   0.361
 C4   C3 #3      C2 #2      C8        3  20  20  20     0     103.084     0.000   0.000   0.000   0.000
 C4   C3 #3      C2 #2      H1        3  20  20   5     0    -139.022     0.064   0.000   0.000   0.083
 C4   C3 #3      C9 #9      C8        3  20  20  20     0    -111.447     0.000   0.000   0.000   0.000
 C4   C3 #3      C9 #9      C10       3  20  20   1     5      -7.758     0.226   0.000   0.000   0.236
 C4   C3 #3      C9 #9      H7        3  20  20   5     0     127.106     0.080   0.000   0.000   0.083
 C4   C5 #5      C6 #6      C7        3   1   1   1     0    -108.671     0.013   0.066  -0.156   0.143
 C4   C5 #5      C6 #6      H4        3   1   1   5     0     132.285    -0.010  -0.256   0.058   0.000
 C4   C5 #5      C10 #10    C9        3   1   1  20     5      43.864     0.040   0.200  -0.800   1.500
 C4   C5 #5      C10 #10    C11       3   1   1   1     0     151.585     0.034   0.066  -0.156   0.143
 C4   C5 #5      C10 #10    H8        3   1   1   5     0     -80.367    -0.093  -0.256   0.058   0.000
 C5   C4 #4      C3 #3      C9        1   3  20  20     5      35.745     0.000   0.000   0.000   0.000
 C5   C4 #4      C3 #3      H2        1   3  20   5     0     163.859    -0.050   0.000   0.000  -0.300
 C5   C6 #6      C1 #1      BR1       1   1   1  13     0    -176.665     0.002   0.000   0.000   0.300
 C5   C6 #6      C1 #1      N1        1   1   1  45     0      65.838     0.007   0.000   0.000   0.300
 C5   C6 #6      C7 #7      C8        1   1   1  20     0      77.134     0.056   0.000   0.000   0.300
 C5   C6 #6      C7 #7      C11       1   1   1   1     5     -31.486     0.503   0.144  -0.547   1.126
 C5   C6 #6      C7 #7      H5        1   1   1   5     0    -159.586     0.012   0.639  -0.630   0.264
 C5   C10 #10    C9 #9      C8        1   1  20  20     0      72.640     0.037   0.000   0.000   0.350
 C5   C10 #10    C9 #9      H7        1   1  20   5     0    -156.849     0.114   0.000   0.000   0.350
 C5   C10 #10    C11 #11    C7        1   1   1   1     5     -54.617    -0.228   0.144  -0.547   1.126
 C5   C10 #10    C11 #11    H9        1   1   1   5     0      62.774    -0.031   0.639  -0.630   0.264
 C5   C10 #10    C11 #11    H10       1   1   1   5     0    -171.025     0.003   0.639  -0.630   0.264
 C6   C1 #1      C2 #2      C8        1   1  20  20     5     -37.235     0.110   0.000   0.000   0.350
 C6   C1 #1      C2 #2      H1        1   1  20   5     0    -165.856     0.046   0.000   0.000   0.350
 C6   C1 #1      N1 #13     O1        1   1  45  32     0    -146.621     0.059   0.000   0.000   0.100
 C6   C1 #1      N1 #13     O2        1   1  45  32     0      33.931     0.040   0.000   0.000   0.100
 C6   C5 #5      C4 #4      O3        1   1   3   7     0    -120.084     0.635   0.825   0.139   0.325
 C6   C5 #5      C10 #10    C9        1   1   1  20     0     -70.734     0.023   0.000   0.000   0.300
 C6   C5 #5      C10 #10    C11       1   1   1   1     5      36.987     0.293   0.144  -0.547   1.126
 C6   C5 #5      C10 #10    H8        1   1   1   5     0     165.035     0.007   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      C9        1   1  20  20     0     -76.747     0.063   0.000   0.000   0.350
 C6   C7 #7      C8 #8      H6        1   1  20   5     0     154.760     0.132   0.000   0.000   0.350
 C6   C7 #7      C11 #11    C10       1   1   1   1     5      53.133    -0.199   0.144  -0.547   1.126
 C6   C7 #7      C11 #11    H9        1   1   1   5     0     -64.380    -0.051   0.639  -0.630   0.264
 C6   C7 #7      C11 #11    H10       1   1   1   5     0     169.627     0.004   0.639  -0.630   0.264
 C7   C6 #6      C1 #1      BR1       1   1   1  13     0     -68.753     0.015   0.000   0.000   0.300
 C7   C6 #6      C1 #1      N1        1   1   1  45     0     173.750     0.008   0.000   0.000   0.300
 C7   C6 #6      C5 #5      C10       1   1   1   1     5      -3.243     1.260   0.144  -0.547   1.126
 C7   C6 #6      C5 #5      H3        1   1   1   5     0     120.161    -0.048   0.639  -0.630   0.264
 C7   C8 #8      C2 #2      H1        1  20  20   5     0     141.525     0.287   0.067   0.081   0.347
 C7   C8 #8      C9 #9      C10       1  20  20   1     5       1.558     0.236   0.000   0.000   0.236
 C7   C8 #8      C9 #9      H7        1  20  20   5     0    -129.692     0.385   0.067   0.081   0.347
 C7   C11 #11    C10 #10    C9        1   1   1  20     5      53.669    -0.319   0.200  -0.800   1.500
 C7   C11 #11    C10 #10    H8        1   1   1   5     0     178.686     0.000   0.639  -0.630   0.264
 C8   C2 #2      C1 #1      BR1      20  20   1  13     0      82.510     0.108   0.000   0.000   0.350
 C8   C2 #2      C1 #1      N1       20  20   1  45     0    -160.764     0.082   0.000   0.000   0.350
 C8   C2 #2      C3 #3      C9       20  20  20  20     4      -1.241     0.000   0.000   0.000   0.000
 C8   C2 #2      C3 #3      H2       20  20  20   5     0    -119.856     0.293  -0.057   0.000   0.307
 C8   C7 #7      C6 #6      H4       20   1   1   5     0    -164.515     0.047   0.000   0.000   0.300
 C8   C7 #7      C11 #11    C10      20   1   1   1     5     -53.196    -0.306   0.200  -0.800   1.500
 C8   C7 #7      C11 #11    H9       20   1   1   5     0    -170.709     0.017   0.000   0.000   0.300
 C8   C7 #7      C11 #11    H10      20   1   1   5     0      63.299     0.002   0.000   0.000   0.300
 C8   C9 #9      C3 #3      H2       20  20  20   5     0     120.191     0.293  -0.057   0.000   0.307
 C8   C9 #9      C10 #10    C11      20  20   1   1     5     -35.463     0.126   0.000   0.000   0.350
 C8   C9 #9      C10 #10    H8       20  20   1   5     0    -162.496     0.071   0.000   0.000   0.361
 C9   C3 #3      C2 #2      H1       20  20  20   5     0     116.653     0.289  -0.057   0.000   0.307
 C9   C3 #3      C4 #4      O3       20  20   3   7     0    -145.783     0.000   0.000   0.000   0.000
 C9   C8 #8      C2 #2      H1       20  20  20   5     0    -115.120     0.286  -0.057   0.000   0.307
 C9   C8 #8      C7 #7      C11      20  20   1   1     5      32.840     0.149   0.000   0.000   0.350
 C9   C8 #8      C7 #7      H5       20  20   1   5     0     159.136     0.097   0.000   0.000   0.361
 C9   C10 #10    C5 #5      H3       20   1   1   5     0     165.905     0.039   0.000   0.000   0.300
 C9   C10 #10    C11 #11    H9       20   1   1   5     0     171.060     0.016   0.000   0.000   0.300
 C9   C10 #10    C11 #11    H10      20   1   1   5     0     -62.739     0.002   0.000   0.000   0.300
 C10  C5 #5      C4 #4      O3        1   1   3   7     0     132.665     0.499   0.825   0.139   0.325
 C10  C5 #5      C6 #6      H4        1   1   1   5     0    -122.286    -0.038   0.639  -0.630   0.264
 C10  C9 #9      C3 #3      H2        1  20  20   5     0    -136.120     0.337   0.067   0.081   0.347
 C10  C9 #9      C8 #8      H6        1  20  20   5     0     130.966     0.377   0.067   0.081   0.347
 C10  C11 #11    C7 #7      H5        1   1   1   5     0    -178.746     0.000   0.639  -0.630   0.264
 C11  C7 #7      C6 #6      H4        1   1   1   5     0      86.865    -0.181   0.639  -0.630   0.264
 C11  C7 #7      C8 #8      H6        1   1  20   5     0     -95.653     0.226   0.000   0.000   0.350
 C11  C10 #10    C5 #5      H3        1   1   1   5     0     -86.374    -0.181   0.639  -0.630   0.264
 C11  C10 #10    C9 #9      H7        1   1  20   5     0      95.048     0.221   0.000   0.000   0.350
 BR1  C1 #1      C2 #2      H1       13   1  20   5     0     -46.111     0.044   0.000   0.000   0.350
 BR1  C1 #1      C6 #6      H4       13   1   1   5     0      52.497     0.011   0.000   0.000   0.300
 BR1  C1 #1      N1 #13     O1       13   1  45  32     0      90.948     0.052   0.000   0.000   0.100
 BR1  C1 #1      N1 #13     O2       13   1  45  32     0     -88.500     0.046   0.000   0.000   0.100
 N1   C1 #1      C2 #2      H1       45   1  20   5     0      70.615     0.026   0.000   0.000   0.350
 N1   C1 #1      C6 #6      H4       45   1   1   5     0     -65.000     0.005   0.000   0.000   0.300
 O3   C4 #4      C3 #3      H2        7   3  20   5     0     -17.670    -0.105   0.000   0.000  -0.131
 O3   C4 #4      C5 #5      H3        7   3   1   5     0      10.873     0.887   0.659  -1.407   0.308
 H1   C2 #2      C3 #3      H2        5  20  20   5     0      -1.962     0.423   0.000   0.000   0.424
 H1   C2 #2      C8 #8      H6        5  20  20   5     0       5.101     0.416   0.000   0.000   0.424
 H2   C3 #3      C9 #9      H7        5  20  20   5     0      -1.256     0.424   0.000   0.000   0.424
 H3   C5 #5      C6 #6      H4        5   1   1   5     0       1.118     0.597   0.284  -1.386   0.314
 H3   C5 #5      C10 #10    H8        5   1   1   5     0      41.674    -0.298   0.284  -1.386   0.314
 H4   C6 #6      C7 #7      H5        5   1   1   5     0     -41.235    -0.284   0.284  -1.386   0.314
 H5   C7 #7      C8 #8      H6        5   1  20   5     0      30.643     0.166   0.000   0.000   0.344
 H5   C7 #7      C11 #11    H9        5   1   1   5     0      63.741    -0.907   0.284  -1.386   0.314
 H5   C7 #7      C11 #11    H10       5   1   1   5     0     -62.251    -0.876   0.284  -1.386   0.314
 H6   C8 #8      C9 #9      H7        5  20  20   5     0      -0.284     0.424   0.000   0.000   0.424
 H7   C9 #9      C10 #10    H8        5  20   1   5     0     -31.986     0.154   0.000   0.000   0.344
 H8   C10 #10    C11 #11    H9        5   1   1   5     0     -63.923    -0.910   0.284  -1.386   0.314
 H8   C10 #10    C11 #11    H10       5   1   1   5     0      62.278    -0.877   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    11.9084


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    31.789    19.336    55.511   -36.175    12.157     0.296

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.781    2.322    3.653   -1.331   18.864  3.961  0.068 
 C5 #5      C2 #2       2.902    1.323    2.301   -0.978    0.000  3.938  0.068 
 C6 #6      C3 #3       2.857    1.596    2.675   -1.079    0.000  3.938  0.068 
 C7 #7      C3 #3       3.113    0.492    1.115   -0.623    0.000  3.938  0.068 
 C7 #7      C4 #4       3.414    0.065    0.421   -0.356    0.000  3.961  0.068 
 C8 #8      C4 #4       3.193    0.352    0.901   -0.549    0.000  3.961  0.068 
 C8 #8      C5 #5       2.892    1.378    2.377   -0.999    0.000  3.938  0.068 
 C9 #9      C1 #1       3.191    0.320    0.851   -0.531    0.000  3.938  0.068 
 C9 #9      C6 #6       2.881    1.447    2.471   -1.024    0.000  3.938  0.068 
 C10 #10    C1 #1       3.453    0.026    0.345   -0.319    0.000  3.938  0.068 
 C10 #10    C2 #2       3.124    0.465    1.074   -0.609    0.000  3.938  0.068 
 C11 #11    C1 #1       3.660   -0.048    0.170   -0.219    0.000  3.938  0.068 
 C11 #11    C2 #2       3.582   -0.030    0.222   -0.251    0.000  3.938  0.068 
 C11 #11    C3 #3       3.551   -0.020    0.247   -0.266    0.000  3.938  0.068 
 C11 #11    C4 #4       3.600   -0.029    0.224   -0.253    0.000  3.961  0.068 
 BR1 #12    C3 #3       4.344   -0.145    0.088   -0.234   -0.691  4.157  0.156 
 BR1 #12    C4 #4       4.738   -0.107    0.030   -0.137   -7.274  4.175  0.157 
 BR1 #12    C5 #5       4.388   -0.141    0.077   -0.219   -0.787  4.157  0.156 
 BR1 #12    C7 #7       3.218    1.559    3.195   -1.636    0.000  4.157  0.156 
 BR1 #12    C8 #8       3.393    0.642    1.808   -1.166    0.000  4.157  0.156 
 BR1 #12    C9 #9       4.675   -0.110    0.034   -0.144    0.000  4.157  0.156 
 BR1 #12    C10 #10     5.018   -0.077    0.013   -0.090    0.000  4.157  0.156 
 BR1 #12    C11 #11     4.717   -0.106    0.030   -0.136    0.000  4.157  0.156 
 N1 #13     C3 #3       3.186    0.418    1.014   -0.596    3.262  3.984  0.070 
 N1 #13     C4 #4       2.918    1.574    2.660   -1.086   40.807  4.006  0.070 
 N1 #13     C5 #5       3.202    0.384    0.961   -0.577    3.737  3.984  0.070 
 N1 #13     C7 #7       3.807   -0.064    0.124   -0.188    0.000  3.984  0.070 
 N1 #13     C8 #8       3.793   -0.062    0.130   -0.192    0.000  3.984  0.070 
 N1 #13     C9 #9       4.239   -0.062    0.031   -0.093    0.000  3.984  0.070 
 N1 #13     C10 #10     4.405   -0.053    0.019   -0.072    0.000  3.984  0.070 
 O1 #14     C2 #2       2.804    1.301    2.279   -0.978    0.000  3.795  0.069 
 O1 #14     C3 #3       3.322    0.029    0.358   -0.329   -2.714  3.795  0.069 
 O1 #14     C4 #4       3.334    0.037    0.369   -0.333  -23.266  3.823  0.068 
 O1 #14     C5 #5       4.055   -0.060    0.029   -0.089   -2.566  3.795  0.069 
 O1 #14     C6 #6       3.617   -0.062    0.127   -0.189    0.000  3.795  0.069 
 O1 #14     C8 #8       4.290   -0.048    0.014   -0.062    0.000  3.795  0.069 
 O1 #14     BR1 #12     3.369    0.401    1.374   -0.972    8.711  4.049  0.147 
 O2 #15     C2 #2       3.637   -0.064    0.118   -0.182    0.000  3.795  0.069 
 O2 #15     C3 #3       4.080   -0.059    0.027   -0.086   -2.216  3.795  0.069 
 O2 #15     C4 #4       3.367    0.017    0.329   -0.312  -23.044  3.823  0.068 
 O2 #15     C5 #5       3.376   -0.001    0.295   -0.296   -3.074  3.795  0.069 
 O2 #15     C6 #6       2.814    1.246    2.203   -0.957    0.000  3.795  0.069 
 O2 #15     C7 #7       4.290   -0.048    0.014   -0.062    0.000  3.795  0.069 
 O2 #15     BR1 #12     3.344    0.474    1.495   -1.020    8.776  4.049  0.147 
 O3 #16     C1 #1       3.640   -0.065    0.096   -0.161  -24.119  3.747  0.067 
 O3 #16     C2 #2       3.628   -0.064    0.100   -0.164    0.000  3.747  0.067 
 O3 #16     C6 #6       3.530   -0.055    0.141   -0.196    0.000  3.747  0.067 
 O3 #16     C9 #9       3.594   -0.062    0.113   -0.175    0.000  3.747  0.067 
 O3 #16     C10 #10     3.398   -0.026    0.225   -0.252    0.000  3.747  0.067 
 O3 #16     N1 #13      3.278    0.065    0.419   -0.354  -45.482  3.805  0.067 
 O3 #16     O1 #14      3.499   -0.075    0.094   -0.170   27.735  3.559  0.076 
 O3 #16     O2 #15      3.496   -0.075    0.095   -0.170   27.753  3.559  0.076 
 H1 #17     C4 #4       3.494   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H1 #17     C6 #6       3.415   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H1 #17     C7 #7       3.427   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H1 #17     C9 #9       2.967    0.094    0.291   -0.197    0.000  3.599  0.028 
 H1 #17     BR1 #12     3.052    0.466    1.003   -0.537    0.000  3.900  0.055 
 H1 #17     N1 #13      3.018    0.096    0.293   -0.197    0.000  3.667  0.028 
 H1 #17     O1 #14      2.859    0.056    0.256   -0.200    0.000  3.368  0.034 
 H2 #18     C1 #1       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H2 #18     C5 #5       3.417   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H2 #18     C8 #8       3.003    0.072    0.254   -0.182    0.000  3.599  0.028 
 H2 #18     C10 #10     3.362   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H2 #18     N1 #13      3.827   -0.026    0.016   -0.042    0.000  3.667  0.028 
 H2 #18     O1 #14      3.617   -0.029    0.014   -0.043    0.000  3.368  0.034 
 H2 #18     O3 #16      2.884    0.011    0.178   -0.167    0.000  3.280  0.036 
 H2 #18     H1 #17      2.505    0.042    0.172   -0.131    0.000  2.970  0.022 
 H3 #19     C1 #1       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H3 #19     C3 #3       3.427   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H3 #19     C7 #7       3.206   -0.001    0.118   -0.119    0.000  3.599  0.028 
 H3 #19     C9 #9       3.444   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H3 #19     C11 #11     2.924    0.126    0.343   -0.216    0.000  3.599  0.028 
 H3 #19     N1 #13      3.770   -0.027    0.019   -0.046    0.000  3.667  0.028 
 H3 #19     O2 #15      3.588   -0.030    0.015   -0.045    0.000  3.368  0.034 
 H3 #19     O3 #16      2.677    0.149    0.420   -0.271    0.000  3.280  0.036 
 H4 #20     C2 #2       3.407   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H4 #20     C4 #4       3.374   -0.019    0.070   -0.089    0.000  3.633  0.027 
 H4 #20     C8 #8       3.388   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H4 #20     C10 #10     3.218   -0.003    0.113   -0.116    0.000  3.599  0.028 
 H4 #20     C11 #11     2.943    0.111    0.319   -0.207    0.000  3.599  0.028 
 H4 #20     BR1 #12     3.111    0.342    0.817   -0.475    0.000  3.900  0.055 
 H4 #20     N1 #13      2.931    0.167    0.404   -0.237    0.000  3.667  0.028 
 H4 #20     O2 #15      2.750    0.141    0.398   -0.257    0.000  3.368  0.034 
 H4 #20     H3 #19      2.420    0.092    0.255   -0.163    0.000  2.970  0.022 
 H5 #21     C1 #1       2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H5 #21     C2 #2       3.183    0.004    0.129   -0.125    0.000  3.599  0.028 
 H5 #21     C5 #5       3.419   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H5 #21     C9 #9       3.379   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H5 #21     C10 #10     3.253   -0.009    0.099   -0.108    0.000  3.599  0.028 
 H5 #21     BR1 #12     2.980    0.664    1.292   -0.627    0.000  3.900  0.055 
 H5 #21     H4 #20      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H6 #22     C1 #1       3.254   -0.010    0.099   -0.108    0.000  3.599  0.028 
 H6 #22     C3 #3       3.025    0.060    0.233   -0.174    0.000  3.599  0.028 
 H6 #22     C6 #6       3.394   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H6 #22     C10 #10     3.286   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H6 #22     C11 #11     3.047    0.049    0.215   -0.166    0.000  3.599  0.028 
 H6 #22     BR1 #12     3.756   -0.052    0.088   -0.140    0.000  3.900  0.055 
 H6 #22     H1 #17      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H6 #22     H5 #21      2.550    0.024    0.140   -0.116    0.000  2.970  0.022 
 H7 #23     C2 #2       3.020    0.062    0.238   -0.176    0.000  3.599  0.028 
 H7 #23     C4 #4       3.315   -0.013    0.087   -0.100    0.000  3.633  0.027 
 H7 #23     C5 #5       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H7 #23     C7 #7       3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H7 #23     C11 #11     3.032    0.056    0.227   -0.171    0.000  3.599  0.028 
 H7 #23     H2 #18      2.539    0.028    0.147   -0.120    0.000  2.970  0.022 
 H7 #23     H6 #22      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H8 #24     C3 #3       3.114    0.023    0.167   -0.144    0.000  3.599  0.028 
 H8 #24     C4 #4       2.798    0.296    0.594   -0.298    0.000  3.633  0.027 
 H8 #24     C6 #6       3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H8 #24     C7 #7       3.261   -0.011    0.096   -0.107    0.000  3.599  0.028 
 H8 #24     C8 #8       3.398   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H8 #24     O3 #16      3.599   -0.029    0.011   -0.039    0.000  3.280  0.036 
 H8 #24     H3 #19      2.554    0.023    0.138   -0.115    0.000  2.970  0.022 
 H8 #24     H7 #23      2.564    0.019    0.132   -0.112    0.000  2.970  0.022 
 H9 #25     C5 #5       2.698    0.440    0.802   -0.363    0.000  3.599  0.028 
 H9 #25     C6 #6       2.751    0.339    0.659   -0.321    0.000  3.599  0.028 
 H9 #25     C8 #8       3.418   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H9 #25     C9 #9       3.409   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H9 #25     H3 #19      2.799   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H9 #25     H4 #20      2.842   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H9 #25     H5 #21      2.629    0.002    0.098   -0.095    0.000  2.970  0.022 
 H9 #25     H8 #24      2.651   -0.002    0.089   -0.091    0.000  2.970  0.022 
 H10 #26    C5 #5       3.413   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H10 #26    C6 #6       3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H10 #26    C8 #8       2.701    0.433    0.793   -0.360    0.000  3.599  0.028 
 H10 #26    C9 #9       2.676    0.488    0.870   -0.382    0.000  3.599  0.028 
 H10 #26    H5 #21      2.611    0.006    0.106   -0.100    0.000  2.970  0.022 
 H10 #26    H6 #22      2.955   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H10 #26    H7 #23      2.926   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H10 #26    H8 #24      2.631    0.002    0.097   -0.095    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIMHII
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       77    O1 #2        32    O2 #3        32    O3 #4        32
 O4 #5        32
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CLO4   O1 #2       O4CL   O2 #3       O4CL   O3 #4       O4CL
 O4 #5       O4CL
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1     1.300    O1 #2     -0.575    O2 #3     -0.575    O3 #4     -0.575
 O4 #5     -0.575
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2     -0.250    O2 #3     -0.250    O3 #4     -0.250
 O4 #5     -0.250
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.00000
 
 Bond Stretching          0.00000
 Angle Bending            0.00000
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00000
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  3.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     O1 #2         77   32     0      1.450    1.450    0.000     0.000    10.648
 CL1 #1     O2 #3         77   32     0      1.450    1.450    0.000     0.000    10.648
 CL1 #1     O3 #4         77   32     0      1.450    1.450    0.000     0.000    10.648
 CL1 #1     O4 #5         77   32     0      1.450    1.450    0.000     0.000    10.648

      TOTAL BOND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   CL1 #1     O2    32   77   32    0     109.472    109.472      0.000      0.000      1.652
 O1   CL1 #1     O3    32   77   32    0     109.471    109.472     -0.001      0.000      1.652
 O1   CL1 #1     O4    32   77   32    0     109.471    109.472     -0.001      0.000      1.652
 O2   CL1 #1     O3    32   77   32    0     109.471    109.472     -0.001      0.000      1.652
 O2   CL1 #1     O4    32   77   32    0     109.471    109.472     -0.001      0.000      1.652
 O3   CL1 #1     O4    32   77   32    0     109.471    109.472     -0.001      0.000      1.652

     TOTAL ANGLE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   CL1 #1     O2    32   77   32    0     109.472      0.000      0.000      0.000      0.300
 O2   CL1 #1     O1    32   77   32    0     109.472      0.000      0.000      0.000      0.300
 O1   CL1 #1     O3    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O3   CL1 #1     O1    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O1   CL1 #1     O4    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O4   CL1 #1     O1    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O2   CL1 #1     O3    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O3   CL1 #1     O2    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O2   CL1 #1     O4    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O4   CL1 #1     O2    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O3   CL1 #1     O4    32   77   32    0     109.471     -0.001      0.000      0.000      0.300
 O4   CL1 #1     O3    32   77   32    0     109.471     -0.001      0.000      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIPXAT

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           7
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           7
 SUBRING  2 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C1 #2         3    O1 #3         6    C2 #4         2
 C3 #5         1    C4 #6         2    N2 #7        55    C5 #8         3
 O2 #9         7    C6 #10        2    C7 #11        1    C8 #12        2
 N3 #13       55    C9 #14       57    H1 #15       29    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C1 #2       C=N    O1 #3       OC=N   C2 #4       C=C 
 C3 #5       CR     C4 #6       C=C    N2 #7       NCN+   C5 #8       C=ON
 O2 #9       O=CN   C6 #10      C=C    C7 #11      CR     C8 #12      C=C 
 N3 #13      NCN+   C9 #14      CNN+   H1 #15      HOCN   H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HNN+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.651    C1 #2      0.586    O1 #3     -0.600    C2 #4     -0.124
 C3 #5      0.138    C4 #6      0.191    N2 #7     -0.576    C5 #8      0.937
 O2 #9     -0.570    C6 #10    -0.124    C7 #11     0.138    C8 #12     0.191
 N3 #13    -0.645    C9 #14     0.910    H1 #15     0.450    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.150    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.150    H10 #24    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N2 #7      0.500    C5 #8      0.000
 O2 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 N3 #13     0.500    C9 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -162.40026
 
 Bond Stretching          0.74412
 Angle Bending            9.52698
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.11550
 Bond Torsion
     Rotatable Bonds     -2.93835
     Ring Bonds          -0.28400
     Total Torsion       -3.22235
 Nonbonded
     vdW Repulsion       47.81264
     vdW Attraction     -23.49943
     Net vdW             24.31321
 Electrostatic         -193.64673
 
     RMS gradient =  4.36E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2          9    3     0      1.283    1.290   -0.007     0.039    10.077
 N1 #1      C9 #14         9   57     1      1.351    1.345    0.006     0.017     6.824
 C1 #2      O1 #3          3    6     0      1.334    1.355   -0.021     0.193     5.801
 C1 #2      C2 #4          3    2     1      1.460    1.468   -0.008     0.023     4.565
 O1 #3      H1 #15         6   29     0      0.973    0.973    0.000     0.000     7.839
 C2 #4      C3 #5          2    1     0      1.490    1.482    0.008     0.019     4.539
 C2 #4      C4 #6          2    2     0      1.340    1.333    0.007     0.030     9.505
 C3 #5      H2 #16         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #5      H3 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #5      H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #6      N2 #7          2   55     0      1.393    1.368    0.025     0.258     6.164
 C4 #6      H5 #19         2    5     0      1.091    1.083    0.008     0.022     5.170
 N2 #7      C5 #8         55    3     0      1.431    1.422    0.009     0.026     4.886
 N2 #7      C9 #14        55   57     0      1.326    1.319    0.007     0.022     7.227
 C5 #8      O2 #9          3    7     0      1.219    1.222   -0.003     0.008    12.950
 C5 #8      C6 #10         3    2     1      1.474    1.468    0.006     0.013     4.565
 C6 #10     C7 #11         2    1     0      1.493    1.482    0.011     0.040     4.539
 C6 #10     C8 #12         2    2     0      1.335    1.333    0.002     0.002     9.505
 C7 #11     H6 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #11     H7 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #11     H8 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     N3 #13         2   55     0      1.367    1.368   -0.001     0.000     6.164
 C8 #12     H9 #23         2    5     0      1.089    1.083    0.006     0.014     5.170
 N3 #13     C9 #14        55   57     0      1.315    1.319   -0.004     0.009     7.227
 N3 #13     H10 #24       55   36     0      1.015    1.014    0.001     0.001     6.744

      TOTAL BOND STRAIN ENERGY =     0.7441


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C9     3    9   57    1     116.289    115.780      0.509      0.006      1.125
 N1   C1 #2      O1     9    3    6    0     119.546    119.478      0.068      0.000      1.275
 N1   C1 #2      C2     9    3    2    1     126.734    122.253      4.481      0.354      0.831
 O1   C1 #2      C2     6    3    2    1     113.721    106.510      7.211      1.009      0.932
 C1   O1 #3      H1     3    6   29    0     110.209    111.417     -1.208      0.028      0.876
 C1   C2 #4      C3     3    2    1    1     121.745    116.104      5.641      0.468      0.698
 C1   C2 #4      C4     3    2    2    1     112.403    111.297      1.106      0.014      0.545
 C3   C2 #4      C4     1    2    2    0     125.853    122.141      3.712      0.198      0.672
 C2   C3 #5      H2     2    1    5    0     110.596    110.292      0.304      0.001      0.632
 C2   C3 #5      H3     2    1    5    0     110.595    110.292      0.303      0.001      0.632
 C2   C3 #5      H4     2    1    5    0     111.612    110.292      1.320      0.024      0.632
 H2   C3 #5      H3     5    1    5    0     108.622    108.836     -0.214      0.001      0.516
 H2   C3 #5      H4     5    1    5    0     107.644    108.836     -1.192      0.016      0.516
 H3   C3 #5      H4     5    1    5    0     107.645    108.836     -1.191      0.016      0.516
 C2   C4 #6      N2     2    2   55    0     122.208    121.154      1.054      0.024      0.995
 C2   C4 #6      H5     2    2    5    0     119.713    121.004     -1.291      0.020      0.535
 N2   C4 #6      H5    55    2    5    0     118.079    116.000      2.079      0.061      0.651
 C4   N2 #7      C5     2   55    3    0     118.232    116.994      1.238      0.035      1.041
 C4   N2 #7      C9     2   55   57    0     119.241    118.847      0.394      0.004      1.047
 C5   N2 #7      C9     3   55   57    0     122.526    123.573     -1.047      0.023      0.953
 N2   C5 #8      O2    55    3    7    0     120.983    120.056      0.927      0.024      1.258
 N2   C5 #8      C6    55    3    2    1     115.211    107.278      7.933      1.546      1.186
 O2   C5 #8      C6     7    3    2    1     123.805    122.623      1.182      0.028      0.936
 C5   C6 #10     C7     3    2    1    1     117.462    116.104      1.358      0.028      0.698
 C5   C6 #10     C8     3    2    2    1     117.882    111.297      6.585      0.494      0.545
 C7   C6 #10     C8     1    2    2    0     124.656    122.141      2.515      0.092      0.672
 C6   C7 #11     H6     2    1    5    0     111.746    110.292      1.454      0.029      0.632
 C6   C7 #11     H7     2    1    5    0     110.530    110.292      0.238      0.001      0.632
 C6   C7 #11     H8     2    1    5    0     110.530    110.292      0.238      0.001      0.632
 H6   C7 #11     H7     5    1    5    0     107.679    108.836     -1.157      0.015      0.516
 H6   C7 #11     H8     5    1    5    0     107.679    108.836     -1.157      0.015      0.516
 H7   C7 #11     H8     5    1    5    0     108.553    108.836     -0.283      0.001      0.516
 C6   C8 #12     N3     2    2   55    0     121.973    121.154      0.819      0.015      0.995
 C6   C8 #12     H9     2    2    5    0     121.360    121.004      0.356      0.001      0.535
 N3   C8 #12     H9    55    2    5    0     116.668    116.000      0.668      0.006      0.651
 C8   N3 #13     C9     2   55   57    0     122.478    118.847      3.631      0.295      1.047
 C8   N3 #13     H10    2   55   36    0     122.215    120.000      2.215      0.066      0.621
 C9   N3 #13     H10   57   55   36    0     115.307    119.499     -4.192      0.263      0.663
 N1   C9 #14     N2     9   57   55    1     123.126    128.143     -5.017      0.560      0.980
 N1   C9 #14     N3     9   57   55    1     116.944    128.143    -11.199      2.905      0.980
 N2   C9 #14     N3    55   57   55    0     119.930    126.476     -6.546      0.840      0.855

     TOTAL ANGLE STRAIN ENERGY =     9.5270


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C9     3    9   57    2     116.289      0.509     -0.007     -0.003      0.300
 C9   N1 #1      C1    57    9    3    2     116.289      0.509      0.006      0.002      0.300
 N1   C1 #2      O1     9    3    6    0     119.546      0.068     -0.007      0.000      0.300
 O1   C1 #2      N1     6    3    9    0     119.546      0.068     -0.021     -0.001      0.300
 N1   C1 #2      C2     9    3    2    1     126.734      4.481     -0.007     -0.050      0.610
 C2   C1 #2      N1     2    3    9    1     126.734      4.481     -0.008     -0.021      0.227
 O1   C1 #2      C2     6    3    2    1     113.721      7.211     -0.021     -0.181      0.473
 C2   C1 #2      O1     2    3    6    1     113.721      7.211     -0.008     -0.065      0.429
 C1   O1 #3      H1     3    6   29    0     110.209     -1.208     -0.021      0.019      0.300
 H1   O1 #3      C1    29    6    3    0     110.209     -1.208      0.000      0.000      0.100
 C1   C2 #4      C3     3    2    1    2     121.745      5.641     -0.008     -0.035      0.292
 C3   C2 #4      C1     1    2    3    2     121.745      5.641      0.008      0.027      0.244
 C1   C2 #4      C4     3    2    2    2     112.403      1.106     -0.008     -0.003      0.112
 C4   C2 #4      C1     2    2    3    2     112.403      1.106      0.007      0.003      0.155
 C3   C2 #4      C4     1    2    2    0     125.853      3.712      0.008      0.015      0.203
 C4   C2 #4      C3     2    2    1    0     125.853      3.712      0.007      0.013      0.207
 C2   C3 #5      H2     2    1    5    0     110.596      0.304      0.008      0.001      0.234
 H2   C3 #5      C2     5    1    2    0     110.596      0.304      0.002      0.000      0.088
 C2   C3 #5      H3     2    1    5    0     110.595      0.303      0.008      0.001      0.234
 H3   C3 #5      C2     5    1    2    0     110.595      0.303      0.002      0.000      0.088
 C2   C3 #5      H4     2    1    5    0     111.612      1.320      0.008      0.006      0.234
 H4   C3 #5      C2     5    1    2    0     111.612      1.320      0.002      0.001      0.088
 H2   C3 #5      H3     5    1    5    0     108.622     -0.214      0.002      0.000      0.115
 H3   C3 #5      H2     5    1    5    0     108.622     -0.214      0.002      0.000      0.115
 H2   C3 #5      H4     5    1    5    0     107.644     -1.192      0.002     -0.001      0.115
 H4   C3 #5      H2     5    1    5    0     107.644     -1.192      0.002     -0.001      0.115
 H3   C3 #5      H4     5    1    5    0     107.645     -1.191      0.002     -0.001      0.115
 H4   C3 #5      H3     5    1    5    0     107.645     -1.191      0.002     -0.001      0.115
 C2   C4 #6      N2     2    2   55    0     122.208      1.054      0.007      0.005      0.300
 N2   C4 #6      C2    55    2    2    0     122.208      1.054      0.025      0.020      0.300
 C2   C4 #6      H5     2    2    5    0     119.713     -1.291      0.007     -0.004      0.207
 H5   C4 #6      C2     5    2    2    0     119.713     -1.291      0.008     -0.004      0.157
 N2   C4 #6      H5    55    2    5    0     118.079      2.079      0.025      0.039      0.300
 H5   C4 #6      N2     5    2   55    0     118.079      2.079      0.008      0.004      0.100
 C4   N2 #7      C5     2   55    3    0     118.232      1.238      0.025      0.023      0.300
 C5   N2 #7      C4     3   55    2    0     118.232      1.238      0.009      0.008      0.300
 C4   N2 #7      C9     2   55   57    0     119.241      0.394      0.025      0.007      0.300
 C9   N2 #7      C4    57   55    2    0     119.241      0.394      0.007      0.002      0.300
 C5   N2 #7      C9     3   55   57    0     122.526     -1.047      0.009     -0.007      0.300
 C9   N2 #7      C5    57   55    3    0     122.526     -1.047      0.007     -0.005      0.300
 N2   C5 #8      O2    55    3    7    0     120.983      0.927      0.009      0.006      0.300
 O2   C5 #8      N2     7    3   55    0     120.983      0.927     -0.003     -0.002      0.300
 N2   C5 #8      C6    55    3    2    1     115.211      7.933      0.009      0.052      0.300
 C6   C5 #8      N2     2    3   55    1     115.211      7.933      0.006      0.038      0.300
 O2   C5 #8      C6     7    3    2    1     123.805      1.182     -0.003     -0.007      0.794
 C6   C5 #8      O2     2    3    7    1     123.805      1.182      0.006      0.004      0.214
 C5   C6 #10     C7     3    2    1    2     117.462      1.358      0.006      0.006      0.292
 C7   C6 #10     C5     1    2    3    2     117.462      1.358      0.011      0.009      0.244
 C5   C6 #10     C8     3    2    2    2     117.882      6.585      0.006      0.012      0.112
 C8   C6 #10     C5     2    2    3    2     117.882      6.585      0.002      0.004      0.155
 C7   C6 #10     C8     1    2    2    0     124.656      2.515      0.011      0.014      0.203
 C8   C6 #10     C7     2    2    1    0     124.656      2.515      0.002      0.002      0.207
 C6   C7 #11     H6     2    1    5    0     111.746      1.454      0.011      0.010      0.234
 H6   C7 #11     C6     5    1    2    0     111.746      1.454      0.002      0.001      0.088
 C6   C7 #11     H7     2    1    5    0     110.530      0.238      0.011      0.002      0.234
 H7   C7 #11     C6     5    1    2    0     110.530      0.238      0.002      0.000      0.088
 C6   C7 #11     H8     2    1    5    0     110.530      0.238      0.011      0.002      0.234
 H8   C7 #11     C6     5    1    2    0     110.530      0.238      0.002      0.000      0.088
 H6   C7 #11     H7     5    1    5    0     107.679     -1.157      0.002     -0.001      0.115
 H7   C7 #11     H6     5    1    5    0     107.679     -1.157      0.002     -0.001      0.115
 H6   C7 #11     H8     5    1    5    0     107.679     -1.157      0.002     -0.001      0.115
 H8   C7 #11     H6     5    1    5    0     107.679     -1.157      0.002     -0.001      0.115
 H7   C7 #11     H8     5    1    5    0     108.553     -0.283      0.002      0.000      0.115
 H8   C7 #11     H7     5    1    5    0     108.553     -0.283      0.002      0.000      0.115
 C6   C8 #12     N3     2    2   55    0     121.973      0.819      0.002      0.001      0.300
 N3   C8 #12     C6    55    2    2    0     121.973      0.819     -0.001     -0.001      0.300
 C6   C8 #12     H9     2    2    5    0     121.360      0.356      0.002      0.000      0.207
 H9   C8 #12     C6     5    2    2    0     121.360      0.356      0.006      0.001      0.157
 N3   C8 #12     H9    55    2    5    0     116.668      0.668     -0.001     -0.001      0.300
 H9   C8 #12     N3     5    2   55    0     116.668      0.668      0.006      0.001      0.100
 C8   N3 #13     C9     2   55   57    0     122.478      3.631     -0.001     -0.003      0.300
 C9   N3 #13     C8    57   55    2    0     122.478      3.631     -0.004     -0.011      0.300
 C8   N3 #13     H10    2   55   36    0     122.215      2.215     -0.001     -0.002      0.300
 H10  N3 #13     C8    36   55    2    0     122.215      2.215      0.001      0.001      0.100
 C9   N3 #13     H10   57   55   36    0     115.307     -4.192     -0.004      0.003      0.080
 H10  N3 #13     C9    36   55   57    0     115.307     -4.192      0.001     -0.001      0.093
 N1   C9 #14     N2     9   57   55    1     123.126     -5.017      0.006     -0.023      0.300
 N2   C9 #14     N1    55   57    9    1     123.126     -5.017      0.007     -0.025      0.300
 N1   C9 #14     N3     9   57   55    1     116.944    -11.199      0.006     -0.050      0.300
 N3   C9 #14     N1    55   57    9    1     116.944    -11.199     -0.004      0.034      0.300
 N2   C9 #14     N3    55   57   55    0     119.930     -6.546      0.007     -0.014      0.125
 N3   C9 #14     N2    55   57   55    0     119.930     -6.546     -0.004      0.008      0.125

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1155


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   O1   C2 #4          9  3  6  2         0.000       0.000      0.130
 N1   C1   C2   O1 #3          9  3  2  6         0.000       0.000      0.130
 O1   C1   C2   N1 #1          6  3  2  9         0.000       0.000      0.130
 C1   C2   C3   C4 #6          3  2  1  2         0.000       0.000      0.026
 C1   C2   C4   C3 #5          3  2  2  1         0.000       0.000      0.026
 C3   C2   C4   C1 #2          1  2  2  3         0.000       0.000      0.026
 C2   C4   N2   H5 #19         2  2 55  5         0.000       0.000      0.020
 C2   C4   H5   N2 #7          2  2  5 55         0.000       0.000      0.020
 N2   C4   H5   C2 #4         55  2  5  2         0.000       0.000      0.020
 C4   N2   C5   C9 #14         2 55  3 57         0.000       0.000      0.020
 C4   N2   C9   C5 #8          2 55 57  3         0.000       0.000      0.020
 C5   N2   C9   C4 #6          3 55 57  2         0.000       0.000      0.020
 N2   C5   O2   C6 #10        55  3  7  2         0.000       0.000      0.116
 N2   C5   C6   O2 #9         55  3  2  7         0.000       0.000      0.116
 O2   C5   C6   N2 #7          7  3  2 55         0.000       0.000      0.116
 C5   C6   C7   C8 #12         3  2  1  2         0.000       0.000      0.026
 C5   C6   C8   C7 #11         3  2  2  1         0.000       0.000      0.026
 C7   C6   C8   C5 #8          1  2  2  3         0.000       0.000      0.026
 C6   C8   N3   H9 #23         2  2 55  5         0.000       0.000      0.020
 C6   C8   H9   N3 #13         2  2  5 55         0.000       0.000      0.020
 N3   C8   H9   C6 #10        55  2  5  2         0.000       0.000      0.020
 C8   N3   C9   H10 #24        2 55 57 36         0.000       0.000      0.020
 C8   N3   H10  C9 #14         2 55 36 57         0.000       0.000      0.020
 C9   N3   H10  C8 #12        57 55 36  2         0.000       0.000      0.020
 N1   C9   N2   N3 #13         9 57 55 55         0.000       0.000      0.080
 N1   C9   N3   N2 #7          9 57 55 55         0.000       0.000      0.080
 N2   C9   N3   N1 #1         55 57 55  9         0.000       0.000      0.080

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      O1 #3      H1        9   3   6  29     0       0.000     0.000   0.000   5.500   0.000
 N1   C1 #2      C2 #4      C3        9   3   2   1     1    -180.000     0.000   0.000   2.500   0.000
 N1   C1 #2      C2 #4      C4        9   3   2   2     1       0.000     0.777   0.296   1.514   0.481
 N1   C9 #14     N2 #7      C4        9  57  55   2     2      -0.001     0.000   0.000   4.800   0.000
 N1   C9 #14     N2 #7      C5        9  57  55   3     2     180.000     0.000   0.000   4.800   0.000
 N1   C9 #14     N3 #13     C8        9  57  55   2     0    -180.000     0.000   0.000  10.000   0.000
 N1   C9 #14     N3 #13     H10       9  57  55  36     0       0.000     0.000   0.000  10.000   0.000
 C1   N1 #1      C9 #14     N2        3   9  57  55     1       0.001     0.000   0.000   1.800   0.000
 C1   N1 #1      C9 #14     N3        3   9  57  55     1    -180.000     0.000   0.000   1.800   0.000
 C1   C2 #4      C3 #5      H2        3   2   1   5     2      60.187     0.000   0.000   0.000  -0.108
 C1   C2 #4      C3 #5      H3        3   2   1   5     2     -60.187     0.000   0.000   0.000  -0.108
 C1   C2 #4      C3 #5      H4        3   2   1   5     2     180.000     0.000   0.000   0.000  -0.108
 C1   C2 #4      C4 #6      N2        3   2   2  55     0       0.000     0.000   0.000  12.000   0.000
 C1   C2 #4      C4 #6      H5        3   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 O1   C1 #2      N1 #1      C9        6   3   9  57     0     180.000     0.000   0.000  16.000   0.000
 O1   C1 #2      C2 #4      C3        6   3   2   1     1       0.000    -0.342  -0.211   1.925  -0.131
 O1   C1 #2      C2 #4      C4        6   3   2   2     1     180.000     0.000  -0.143   1.466   0.000
 C2   C1 #2      N1 #1      C9        2   3   9  57     0       0.000     0.000   0.000  16.000   0.000
 C2   C1 #2      O1 #3      H1        2   3   6  29     2     180.000     0.000   0.000   5.500   0.000
 C2   C4 #6      N2 #7      C5        2   2  55   3     0     180.000     0.000   0.000   4.800   0.000
 C2   C4 #6      N2 #7      C9        2   2  55  57     0       0.000     0.000   0.000   4.800   0.000
 C3   C2 #4      C4 #6      N2        1   2   2  55     0     180.000     0.000   0.000  12.000   0.000
 C3   C2 #4      C4 #6      H5        1   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C4   C2 #4      C3 #5      H2        2   2   1   5     0    -119.813    -0.718   0.501  -0.410  -0.535
 C4   C2 #4      C3 #5      H3        2   2   1   5     0     119.813    -0.718   0.501  -0.410  -0.535
 C4   C2 #4      C3 #5      H4        2   2   1   5     0       0.000    -0.034   0.501  -0.410  -0.535
 C4   N2 #7      C5 #8      O2        2  55   3   7     0       0.000     0.000   0.000   4.800   0.000
 C4   N2 #7      C5 #8      C6        2  55   3   2     2    -180.000     0.000   0.000   4.800   0.000
 C4   N2 #7      C9 #14     N3        2  55  57  55     0     180.000     0.000   0.000  10.000   0.000
 N2   C5 #8      C6 #10     C7       55   3   2   1     1    -180.000     0.000   0.000   2.500   0.000
 N2   C5 #8      C6 #10     C8       55   3   2   2     1       0.000     0.000   0.000   2.500   0.000
 N2   C9 #14     N3 #13     C8       55  57  55   2     0       0.000     0.000   0.000  10.000   0.000
 N2   C9 #14     N3 #13     H10      55  57  55  36     0     180.000     0.000   0.273   8.025   0.692
 C5   N2 #7      C4 #6      H5        3  55   2   5     0       0.000     0.000   0.000   4.800   0.000
 C5   N2 #7      C9 #14     N3        3  55  57  55     0       0.000     0.000   0.000  10.000   0.000
 C5   C6 #10     C7 #11     H6        3   2   1   5     2     180.000     0.000   0.000   0.000  -0.108
 C5   C6 #10     C7 #11     H7        3   2   1   5     2      60.100     0.000   0.000   0.000  -0.108
 C5   C6 #10     C7 #11     H8        3   2   1   5     2     -60.100     0.000   0.000   0.000  -0.108
 C5   C6 #10     C8 #12     N3        3   2   2  55     0       0.000     0.000   0.000  12.000   0.000
 C5   C6 #10     C8 #12     H9        3   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 O2   C5 #8      N2 #7      C9        7   3  55  57     0     180.000     0.000   0.000   4.800   0.000
 O2   C5 #8      C6 #10     C7        7   3   2   1     1       0.000    -0.719  -0.401   2.028  -0.318
 O2   C5 #8      C6 #10     C8        7   3   2   2     1     180.000     0.000   0.362   1.978   0.000
 C6   C5 #8      N2 #7      C9        2   3  55  57     2       0.000     0.000   0.000   4.800   0.000
 C6   C8 #12     N3 #13     C9        2   2  55  57     0       0.000     0.000   0.000   4.800   0.000
 C6   C8 #12     N3 #13     H10       2   2  55  36     0     180.000     0.000   0.000   4.800   0.000
 C7   C6 #10     C8 #12     N3        1   2   2  55     0     180.000     0.000   0.000  12.000   0.000
 C7   C6 #10     C8 #12     H9        1   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C8   C6 #10     C7 #11     H6        2   2   1   5     0       0.000    -0.034   0.501  -0.410  -0.535
 C8   C6 #10     C7 #11     H7        2   2   1   5     0    -119.900    -0.717   0.501  -0.410  -0.535
 C8   C6 #10     C7 #11     H8        2   2   1   5     0     119.900    -0.717   0.501  -0.410  -0.535
 C9   N2 #7      C4 #6      H5       57  55   2   5     0    -180.000     0.000   0.000   4.800   0.000
 C9   N3 #13     C8 #12     H9       57  55   2   5     0    -180.000     0.000   0.000   4.800   0.000
 H9   C8 #12     N3 #13     H10       5   2  55  36     0       0.000     0.000   0.000   4.800   0.000

   TOTAL TORSION STRAIN ENERGY =    -3.2224


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -172.272    24.313    47.813   -23.499  -193.647    -2.938

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      N1 #1       3.785   -0.068    0.091   -0.159   -5.842  3.867  0.069 
 C3 #5      O1 #3       2.780    1.315    2.291   -0.976   -7.296  3.771  0.068 
 C4 #6      N1 #1       2.745    3.004    4.545   -1.541  -11.078  4.015  0.066 
 C4 #6      O1 #3       3.512   -0.005    0.258   -0.263   -8.013  3.936  0.063 
 N2 #7      C1 #2       2.644    2.898    4.417   -1.519  -31.207  3.846  0.068 
 N2 #7      O1 #3       3.977   -0.058    0.022   -0.080   28.519  3.621  0.074 
 N2 #7      C3 #5       3.797   -0.068    0.073   -0.142   -5.156  3.819  0.068 
 C5 #8      N1 #1       3.673   -0.058    0.143   -0.201  -40.788  3.892  0.069 
 C5 #8      C1 #2       4.074   -0.066    0.051   -0.117   44.160  3.984  0.068 
 C5 #8      C2 #4       3.671   -0.012    0.261   -0.273   -7.760  4.095  0.067 
 O2 #9      C2 #4       4.063   -0.058    0.038   -0.096    5.698  3.916  0.061 
 O2 #9      C4 #6       2.723    2.310    3.580   -1.270   -9.778  3.916  0.061 
 C6 #10     N1 #1       4.127   -0.064    0.047   -0.111    6.407  4.015  0.066 
 C6 #10     C2 #4       4.845   -0.042    0.010   -0.052    1.040  4.193  0.068 
 C6 #10     C4 #6       3.734   -0.002    0.286   -0.289   -1.556  4.193  0.068 
 C7 #11     N2 #7       3.814   -0.068    0.069   -0.138   -5.134  3.819  0.068 
 C7 #11     O2 #9       2.858    0.823    1.592   -0.769   -6.746  3.747  0.067 
 C8 #12     N1 #1       3.555    0.007    0.300   -0.293   -8.590  4.015  0.066 
 C8 #12     C1 #2       4.587   -0.048    0.015   -0.064    8.010  4.095  0.067 
 C8 #12     C4 #6       4.103   -0.067    0.089   -0.156    2.917  4.193  0.068 
 C8 #12     N2 #7       2.710    2.994    4.513   -1.519   -9.933  3.975  0.064 
 C8 #12     O2 #9       3.538   -0.020    0.216   -0.236   -7.557  3.916  0.061 
 N3 #13     C1 #2       3.423   -0.001    0.288   -0.289  -27.102  3.846  0.068 
 N3 #13     C2 #4       4.069   -0.063    0.048   -0.110    6.441  3.975  0.064 
 N3 #13     C4 #6       3.554   -0.008    0.259   -0.266   -8.519  3.975  0.064 
 N3 #13     C5 #8       2.752    1.875    3.052   -1.177  -53.734  3.846  0.068 
 N3 #13     O2 #9       3.970   -0.056    0.020   -0.076   30.390  3.592  0.073 
 N3 #13     C7 #11      3.762   -0.068    0.082   -0.150   -5.827  3.819  0.068 
 C9 #14     O1 #3       3.474   -0.048    0.175   -0.223  -38.576  3.742  0.069 
 C9 #14     C2 #4       2.754    3.197    4.796   -1.599  -10.003  4.055  0.066 
 C9 #14     C3 #5       4.242   -0.056    0.024   -0.080    9.729  3.914  0.068 
 C9 #14     O2 #9       3.515   -0.058    0.136   -0.194  -36.227  3.717  0.067 
 C9 #14     C6 #10      2.780    2.910    4.418   -1.508   -9.913  4.055  0.066 
 C9 #14     C7 #11      4.272   -0.055    0.022   -0.076    9.660  3.914  0.068 
 H1 #15     N1 #1       2.311   -0.005    0.063   -0.069  -30.896  2.561  0.018 
 H1 #15     C2 #4       3.187   -0.024    0.072   -0.096   -4.287  3.403  0.031 
 H2 #16     C1 #2       2.883    0.188    0.434   -0.246    0.000  3.633  0.027 
 H2 #16     O1 #3       2.775    0.090    0.318   -0.229    0.000  3.325  0.035 
 H2 #16     C4 #6       3.226    0.038    0.178   -0.141    0.000  3.793  0.025 
 H3 #17     C1 #2       2.883    0.188    0.434   -0.246    0.000  3.633  0.027 
 H3 #17     O1 #3       2.775    0.090    0.318   -0.229    0.000  3.325  0.035 
 H3 #17     C4 #6       3.226    0.038    0.178   -0.141    0.000  3.793  0.025 
 H4 #18     C1 #2       3.491   -0.026    0.046   -0.071    0.000  3.633  0.027 
 H4 #18     C4 #6       2.679    0.789    1.254   -0.465    0.000  3.793  0.025 
 H5 #19     C1 #2       3.349   -0.017    0.076   -0.093    6.437  3.633  0.027 
 H5 #19     C3 #5       2.765    0.314    0.624   -0.310    1.834  3.599  0.028 
 H5 #19     C5 #8       2.600    0.759    1.236   -0.477   13.203  3.633  0.027 
 H5 #19     O2 #9       2.376    0.867    1.448   -0.581  -11.701  3.280  0.036 
 H5 #19     C6 #10      4.061   -0.021    0.010   -0.031   -1.500  3.793  0.025 
 H5 #19     C9 #14      3.318   -0.021    0.070   -0.092   10.090  3.563  0.029 
 H5 #19     H4 #18      2.466    0.062    0.206   -0.144    0.000  2.970  0.022 
 H6 #20     C5 #8       3.473   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H6 #20     C8 #12      2.659    0.855    1.342   -0.487    0.000  3.793  0.025 
 H7 #21     C5 #8       2.822    0.262    0.544   -0.282    0.000  3.633  0.027 
 H7 #21     O2 #9       2.856    0.022    0.200   -0.178    0.000  3.280  0.036 
 H7 #21     C8 #12      3.214    0.042    0.187   -0.144    0.000  3.793  0.025 
 H8 #22     C5 #8       2.822    0.262    0.544   -0.282    0.000  3.633  0.027 
 H8 #22     O2 #9       2.856    0.022    0.200   -0.178    0.000  3.280  0.036 
 H8 #22     C8 #12      3.214    0.042    0.187   -0.144    0.000  3.793  0.025 
 H9 #23     C5 #8       3.421   -0.023    0.059   -0.081   10.082  3.633  0.027 
 H9 #23     C7 #11      2.767    0.312    0.620   -0.309    1.833  3.599  0.028 
 H9 #23     C9 #14      3.302   -0.020    0.075   -0.095   10.141  3.563  0.029 
 H9 #23     H6 #20      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H10 #24    N1 #1       2.378   -0.012    0.045   -0.057  -30.044  2.561  0.018 
 H10 #24    N2 #7       3.175   -0.036    0.032   -0.068  -20.030  3.146  0.036 
 H10 #24    C6 #10      3.287   -0.030    0.049   -0.079   -4.158  3.403  0.031 
 H10 #24    H9 #23      2.400    0.023    0.136   -0.113    6.862  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIRBON

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 SUBRING  2 has  0 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        53    N2 #4        47
 C1 #5         3    C2 #6        20    C3 #7         1    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11       20    C8 #12       20
 C9 #13        1    C10 #14       3    C11 #15       3    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       O=CR   N1 #3       =N=    N2 #4       NAZT
 C1 #5       C=OR   C2 #6       CR4R   C3 #7       CR     C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR4R   C8 #12      CR4R
 C9 #13      CR     C10 #14     C=OR   C11 #15     C=N    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3      0.357    N2 #4     -0.370
 C1 #5      0.464    C2 #6      0.053    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.106
 C9 #13     0.000    C10 #14    0.517    C11 #15   -0.047    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -9.52358
 
 Bond Stretching          3.32856
 Angle Bending            8.37316
 Out-of-Plane Bending     0.10270
 Stretch-Bend            -1.86267
 Bond Torsion
     Rotatable Bonds      2.76511
     Ring Bonds          -1.49495
     Total Torsion        1.27016
 Nonbonded
     vdW Repulsion       40.23316
     vdW Attraction     -28.35249
     Net vdW             11.88067
 Electrostatic          -32.61616
 
     RMS gradient =  5.92E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #5          7    3     0      1.212    1.222   -0.010     0.100    12.950
 O2 #2      C10 #14        7    3     0      1.224    1.222    0.002     0.005    12.950
 N1 #3      N2 #4         53   47     0      1.140    1.140    0.000     0.000    12.192
 N1 #3      C11 #15       53    3     0      1.311    1.320   -0.009     0.043     7.637
 C1 #5      C2 #6          3   20     0      1.544    1.530    0.014     0.044     3.298
 C1 #5      C8 #12         3   20     0      1.561    1.530    0.031     0.219     3.298
 C2 #6      C3 #7         20    1     0      1.519    1.504    0.015     0.073     4.650
 C2 #6      C7 #11        20   20     0      1.573    1.526    0.047     0.531     3.663
 C2 #6      H1 #16        20    5     0      1.101    1.093    0.008     0.023     4.852
 C3 #7      C4 #8          1    1     0      1.522    1.508    0.014     0.057     4.258
 C3 #7      H2 #17         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #7      H3 #18         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #8      C5 #9          1    1     0      1.528    1.508    0.020     0.117     4.258
 C4 #8      H4 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #8      H5 #20         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #9      C6 #10         1    1     0      1.523    1.508    0.015     0.068     4.258
 C5 #9      H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #9      H7 #22         1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #10     C7 #11         1   20     0      1.532    1.504    0.028     0.254     4.650
 C6 #10     H8 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H9 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #11     C8 #12        20   20     0      1.602    1.526    0.076     1.319     3.663
 C7 #11     H10 #25       20    5     0      1.099    1.093    0.006     0.013     4.852
 C8 #12     C9 #13        20    1     0      1.524    1.504    0.020     0.123     4.650
 C8 #12     C10 #14       20    3     0      1.565    1.530    0.035     0.273     3.298
 C9 #13     H11 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     H12 #27        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #13     H13 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #14    C11 #15        3    3     1      1.481    1.489   -0.008     0.019     4.418
 C11 #15    H14 #29        3    5     0      1.095    1.101   -0.006     0.014     4.650

      TOTAL BOND STRAIN ENERGY =     3.3286


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #3      C11   47   53    3    0     179.068    180.000     -0.932      0.011      0.574
 O1   C1 #5      C2     7    3   20    0     134.646    129.492      5.154      0.400      0.713
 O1   C1 #5      C8     7    3   20    0     133.862    129.492      4.370      0.289      0.713
 C2   C1 #5      C8    20    3   20    4      91.461     94.800     -3.339      0.374      1.495
 C1   C2 #6      C3     3   20    1    0     119.511    114.940      4.571      0.402      0.906
 C1   C2 #6      C7     3   20   20    4      86.290     88.961     -2.671      0.243      1.524
 C1   C2 #6      H1     3   20    5    0     109.388    112.989     -3.601      0.182      0.624
 C3   C2 #6      C7     1   20   20    0     119.096    113.313      5.783      0.353      0.502
 C3   C2 #6      H1     1   20    5    0     108.652    114.057     -5.405      0.277      0.417
 C7   C2 #6      H1    20   20    5    0     112.325    113.940     -1.615      0.033      0.564
 C2   C3 #7      C4    20    1    1    0     112.719    108.659      4.060      0.358      1.021
 C2   C3 #7      H2    20    1    5    0     110.545    111.000     -0.455      0.003      0.706
 C2   C3 #7      H3    20    1    5    0     108.616    111.000     -2.384      0.089      0.706
 C4   C3 #7      H2     1    1    5    0     110.250    110.549     -0.299      0.001      0.636
 C4   C3 #7      H3     1    1    5    0     108.124    110.549     -2.425      0.083      0.636
 H2   C3 #7      H3     5    1    5    0     106.341    108.836     -2.495      0.072      0.516
 C3   C4 #8      C5     1    1    1    0     110.955    109.608      1.347      0.034      0.851
 C3   C4 #8      H4     1    1    5    0     110.052    110.549     -0.497      0.003      0.636
 C3   C4 #8      H5     1    1    5    0     109.212    110.549     -1.337      0.025      0.636
 C5   C4 #8      H4     1    1    5    0     109.957    110.549     -0.592      0.005      0.636
 C5   C4 #8      H5     1    1    5    0     109.606    110.549     -0.943      0.012      0.636
 H4   C4 #8      H5     5    1    5    0     106.970    108.836     -1.866      0.040      0.516
 C4   C5 #9      C6     1    1    1    0     109.693    109.608      0.085      0.000      0.851
 C4   C5 #9      H6     1    1    5    0     109.423    110.549     -1.126      0.018      0.636
 C4   C5 #9      H7     1    1    5    0     110.367    110.549     -0.182      0.000      0.636
 C6   C5 #9      H6     1    1    5    0     109.281    110.549     -1.268      0.023      0.636
 C6   C5 #9      H7     1    1    5    0     110.590    110.549      0.041      0.000      0.636
 H6   C5 #9      H7     5    1    5    0     107.444    108.836     -1.392      0.022      0.516
 C5   C6 #10     C7     1    1   20    0     110.729    108.659      2.070      0.095      1.021
 C5   C6 #10     H8     1    1    5    0     107.373    110.549     -3.176      0.144      0.636
 C5   C6 #10     H9     1    1    5    0     110.319    110.549     -0.230      0.001      0.636
 C7   C6 #10     H8    20    1    5    0     111.724    111.000      0.724      0.008      0.706
 C7   C6 #10     H9    20    1    5    0     109.852    111.000     -1.148      0.021      0.706
 H8   C6 #10     H9     5    1    5    0     106.746    108.836     -2.090      0.050      0.516
 C2   C7 #11     C6    20   20    1    0     116.085    113.313      2.772      0.083      0.502
 C2   C7 #11     C8    20   20   20    4      88.893     90.294     -1.401      0.050      1.149
 C2   C7 #11     H10   20   20    5    0     111.050    113.940     -2.890      0.105      0.564
 C6   C7 #11     C8     1   20   20    0     117.586    113.313      4.273      0.195      0.502
 C6   C7 #11     H10    1   20    5    0     108.816    114.057     -5.241      0.260      0.417
 C8   C7 #11     H10   20   20    5    0     113.301    113.940     -0.639      0.005      0.564
 C1   C8 #12     C7     3   20   20    4      84.709     88.961     -4.252      0.622      1.524
 C1   C8 #12     C9     3   20    1    0     115.167    114.940      0.227      0.001      0.906
 C1   C8 #12     C10    3   20    3    0     109.377    109.919     -0.542      0.006      0.982
 C7   C8 #12     C9    20   20    1    0     118.346    113.313      5.033      0.269      0.502
 C7   C8 #12     C10   20   20    3    0     114.858    118.273     -3.415      0.222      0.849
 C9   C8 #12     C10    1   20    3    0     111.577    114.940     -3.363      0.230      0.906
 C8   C9 #13     H11   20    1    5    0     110.644    111.000     -0.356      0.002      0.706
 C8   C9 #13     H12   20    1    5    0     110.997    111.000     -0.003      0.000      0.706
 C8   C9 #13     H13   20    1    5    0     112.495    111.000      1.495      0.034      0.706
 H11  C9 #13     H12    5    1    5    0     107.756    108.836     -1.080      0.013      0.516
 H11  C9 #13     H13    5    1    5    0     108.335    108.836     -0.501      0.003      0.516
 H12  C9 #13     H13    5    1    5    0     106.401    108.836     -2.435      0.068      0.516
 O2   C10 #14    C8     7    3   20    0     128.564    129.492     -0.928      0.014      0.713
 O2   C10 #14    C11    7    3    3    1     116.540    117.024     -0.484      0.005      0.919
 C8   C10 #14    C11   20    3    3    1     114.816    110.910      3.906      0.318      0.977
 N1   C11 #15    C10   53    3    3    1     114.157    109.169      4.988      0.616      1.170
 N1   C11 #15    H14   53    3    5    0     126.210    118.000      8.210      0.897      0.644
 C10  C11 #15    H14    3    3    5    1     119.629    113.762      5.867      0.682      0.943

     TOTAL ANGLE STRAIN ENERGY =     8.3732


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #5      C2     7    3   20    0     134.646      5.154     -0.010     -0.115      0.865
 C2   C1 #5      O1    20    3    7    0     134.646      5.154      0.014     -0.032     -0.181
 O1   C1 #5      C8     7    3   20    0     133.862      4.370     -0.010     -0.097      0.865
 C8   C1 #5      O1    20    3    7    0     133.862      4.370      0.031     -0.062     -0.181
 C2   C1 #5      C8    20    3   20    4      91.461     -3.339      0.014     -0.062      0.536
 C8   C1 #5      C2    20    3   20    4      91.461     -3.339      0.031     -0.141      0.536
 C1   C2 #6      C3     3   20    1    0     119.511      4.571      0.014      0.048      0.300
 C3   C2 #6      C1     1   20    3    0     119.511      4.571      0.015      0.052      0.300
 C1   C2 #6      C7     3   20   20    4      86.290     -2.671      0.014     -0.056      0.607
 C7   C2 #6      C1    20   20    3    4      86.290     -2.671      0.047     -0.138      0.437
 C1   C2 #6      H1     3   20    5    0     109.388     -3.601      0.014      0.006     -0.049
 H1   C2 #6      C1     5   20    3    0     109.388     -3.601      0.008     -0.013      0.171
 C3   C2 #6      C7     1   20   20    0     119.096      5.783      0.015      0.039      0.179
 C7   C2 #6      C3    20   20    1    0     119.096      5.783      0.047      0.003      0.004
 C3   C2 #6      H1     1   20    5    0     108.652     -5.405      0.015     -0.059      0.290
 H1   C2 #6      C3     5   20    1    0     108.652     -5.405      0.008     -0.011      0.098
 C7   C2 #6      H1    20   20    5    0     112.325     -1.615      0.047     -0.015      0.079
 H1   C2 #6      C7     5   20   20    0     112.325     -1.615      0.008     -0.003      0.101
 C2   C3 #7      C4    20    1    1    0     112.719      4.060      0.015      0.046      0.300
 C4   C3 #7      C2     1    1   20    0     112.719      4.060      0.014      0.042      0.300
 C2   C3 #7      H2    20    1    5    0     110.545     -0.455      0.015     -0.006      0.327
 H2   C3 #7      C2     5    1   20    0     110.545     -0.455      0.003      0.000      0.069
 C2   C3 #7      H3    20    1    5    0     108.616     -2.384      0.015     -0.029      0.327
 H3   C3 #7      C2     5    1   20    0     108.616     -2.384      0.005     -0.002      0.069
 C4   C3 #7      H2     1    1    5    0     110.250     -0.299      0.014     -0.002      0.227
 H2   C3 #7      C4     5    1    1    0     110.250     -0.299      0.003      0.000      0.070
 C4   C3 #7      H3     1    1    5    0     108.124     -2.425      0.014     -0.019      0.227
 H3   C3 #7      C4     5    1    1    0     108.124     -2.425      0.005     -0.002      0.070
 H2   C3 #7      H3     5    1    5    0     106.341     -2.495      0.003     -0.002      0.115
 H3   C3 #7      H2     5    1    5    0     106.341     -2.495      0.005     -0.003      0.115
 C3   C4 #8      C5     1    1    1    0     110.955      1.347      0.014      0.010      0.206
 C5   C4 #8      C3     1    1    1    0     110.955      1.347      0.020      0.014      0.206
 C3   C4 #8      H4     1    1    5    0     110.052     -0.497      0.014     -0.004      0.227
 H4   C4 #8      C3     5    1    1    0     110.052     -0.497      0.004      0.000      0.070
 C3   C4 #8      H5     1    1    5    0     109.212     -1.337      0.014     -0.011      0.227
 H5   C4 #8      C3     5    1    1    0     109.212     -1.337      0.003     -0.001      0.070
 C5   C4 #8      H4     1    1    5    0     109.957     -0.592      0.020     -0.007      0.227
 H4   C4 #8      C5     5    1    1    0     109.957     -0.592      0.004      0.000      0.070
 C5   C4 #8      H5     1    1    5    0     109.606     -0.943      0.020     -0.011      0.227
 H5   C4 #8      C5     5    1    1    0     109.606     -0.943      0.003      0.000      0.070
 H4   C4 #8      H5     5    1    5    0     106.970     -1.866      0.004     -0.002      0.115
 H5   C4 #8      H4     5    1    5    0     106.970     -1.866      0.003     -0.002      0.115
 C4   C5 #9      C6     1    1    1    0     109.693      0.085      0.020      0.001      0.206
 C6   C5 #9      C4     1    1    1    0     109.693      0.085      0.015      0.001      0.206
 C4   C5 #9      H6     1    1    5    0     109.423     -1.126      0.020     -0.013      0.227
 H6   C5 #9      C4     5    1    1    0     109.423     -1.126      0.003     -0.001      0.070
 C4   C5 #9      H7     1    1    5    0     110.367     -0.182      0.020     -0.002      0.227
 H7   C5 #9      C4     5    1    1    0     110.367     -0.182      0.003      0.000      0.070
 C6   C5 #9      H6     1    1    5    0     109.281     -1.268      0.015     -0.011      0.227
 H6   C5 #9      C6     5    1    1    0     109.281     -1.268      0.003     -0.001      0.070
 C6   C5 #9      H7     1    1    5    0     110.590      0.041      0.015      0.000      0.227
 H7   C5 #9      C6     5    1    1    0     110.590      0.041      0.003      0.000      0.070
 H6   C5 #9      H7     5    1    5    0     107.444     -1.392      0.003     -0.001      0.115
 H7   C5 #9      H6     5    1    5    0     107.444     -1.392      0.003     -0.001      0.115
 C5   C6 #10     C7     1    1   20    0     110.729      2.070      0.015      0.024      0.300
 C7   C6 #10     C5    20    1    1    0     110.729      2.070      0.028      0.044      0.300
 C5   C6 #10     H8     1    1    5    0     107.373     -3.176      0.015     -0.027      0.227
 H8   C6 #10     C5     5    1    1    0     107.373     -3.176      0.001      0.000      0.070
 C5   C6 #10     H9     1    1    5    0     110.319     -0.230      0.015     -0.002      0.227
 H9   C6 #10     C5     5    1    1    0     110.319     -0.230      0.003      0.000      0.070
 C7   C6 #10     H8    20    1    5    0     111.724      0.724      0.028      0.017      0.327
 H8   C6 #10     C7     5    1   20    0     111.724      0.724      0.001      0.000      0.069
 C7   C6 #10     H9    20    1    5    0     109.852     -1.148      0.028     -0.027      0.327
 H9   C6 #10     C7     5    1   20    0     109.852     -1.148      0.003     -0.001      0.069
 H8   C6 #10     H9     5    1    5    0     106.746     -2.090      0.001      0.000      0.115
 H9   C6 #10     H8     5    1    5    0     106.746     -2.090      0.003     -0.002      0.115
 C2   C7 #11     C6    20   20    1    0     116.085      2.772      0.047      0.001      0.004
 C6   C7 #11     C2     1   20   20    0     116.085      2.772      0.028      0.035      0.179
 C2   C7 #11     C8    20   20   20    4      88.893     -1.401      0.047     -0.047      0.283
 C8   C7 #11     C2    20   20   20    4      88.893     -1.401      0.076     -0.076      0.283
 C2   C7 #11     H10   20   20    5    0     111.050     -2.890      0.047     -0.027      0.079
 H10  C7 #11     C2     5   20   20    0     111.050     -2.890      0.006     -0.005      0.101
 C6   C7 #11     C8     1   20   20    0     117.586      4.273      0.028      0.054      0.179
 C8   C7 #11     C6    20   20    1    0     117.586      4.273      0.076      0.003      0.004
 C6   C7 #11     H10    1   20    5    0     108.816     -5.241      0.028     -0.108      0.290
 H10  C7 #11     C6     5   20    1    0     108.816     -5.241      0.006     -0.008      0.098
 C8   C7 #11     H10   20   20    5    0     113.301     -0.639      0.076     -0.010      0.079
 H10  C7 #11     C8     5   20   20    0     113.301     -0.639      0.006     -0.001      0.101
 C1   C8 #12     C7     3   20   20    4      84.709     -4.252      0.031     -0.203      0.607
 C7   C8 #12     C1    20   20    3    4      84.709     -4.252      0.076     -0.356      0.437
 C1   C8 #12     C9     3   20    1    0     115.167      0.227      0.031      0.005      0.300
 C9   C8 #12     C1     1   20    3    0     115.167      0.227      0.020      0.003      0.300
 C1   C8 #12     C10    3   20    3    0     109.377     -0.542      0.031     -0.013      0.300
 C10  C8 #12     C1     3   20    3    0     109.377     -0.542      0.035     -0.014      0.300
 C7   C8 #12     C9    20   20    1    0     118.346      5.033      0.076      0.004      0.004
 C9   C8 #12     C7     1   20   20    0     118.346      5.033      0.020      0.044      0.179
 C7   C8 #12     C10   20   20    3    0     114.858     -3.415      0.076     -0.196      0.300
 C10  C8 #12     C7     3   20   20    0     114.858     -3.415      0.035     -0.090      0.300
 C9   C8 #12     C10    1   20    3    0     111.577     -3.363      0.020     -0.050      0.300
 C10  C8 #12     C9     3   20    1    0     111.577     -3.363      0.035     -0.089      0.300
 C8   C9 #13     H11   20    1    5    0     110.644     -0.356      0.020     -0.006      0.327
 H11  C9 #13     C8     5    1   20    0     110.644     -0.356      0.002      0.000      0.069
 C8   C9 #13     H12   20    1    5    0     110.997     -0.003      0.020      0.000      0.327
 H12  C9 #13     C8     5    1   20    0     110.997     -0.003      0.003      0.000      0.069
 C8   C9 #13     H13   20    1    5    0     112.495      1.495      0.020      0.024      0.327
 H13  C9 #13     C8     5    1   20    0     112.495      1.495      0.001      0.000      0.069
 H11  C9 #13     H12    5    1    5    0     107.756     -1.080      0.002     -0.001      0.115
 H12  C9 #13     H11    5    1    5    0     107.756     -1.080      0.003     -0.001      0.115
 H11  C9 #13     H13    5    1    5    0     108.335     -0.501      0.002      0.000      0.115
 H13  C9 #13     H11    5    1    5    0     108.335     -0.501      0.001      0.000      0.115
 H12  C9 #13     H13    5    1    5    0     106.401     -2.435      0.003     -0.002      0.115
 H13  C9 #13     H12    5    1    5    0     106.401     -2.435      0.001      0.000      0.115
 O2   C10 #14    C8     7    3   20    0     128.564     -0.928      0.002     -0.005      0.865
 C8   C10 #14    O2    20    3    7    0     128.564     -0.928      0.035      0.015     -0.181
 O2   C10 #14    C11    7    3    3    1     116.540     -0.484      0.002     -0.002      0.866
 C11  C10 #14    O2     3    3    7    1     116.540     -0.484     -0.008     -0.001     -0.093
 C8   C10 #14    C11   20    3    3    1     114.816      3.906      0.035      0.103      0.300
 C11  C10 #14    C8     3    3   20    1     114.816      3.906     -0.008     -0.023      0.300
 N1   C11 #15    C10   53    3    3    1     114.157      4.988     -0.009     -0.033      0.300
 C10  C11 #15    N1     3    3   53    1     114.157      4.988     -0.008     -0.029      0.300
 N1   C11 #15    H14   53    3    5    0     126.210      8.210     -0.009     -0.055      0.300
 H14  C11 #15    N1     5    3   53    0     126.210      8.210     -0.006     -0.013      0.100
 C10  C11 #15    H14    3    3    5    1     119.629      5.867     -0.008     -0.029      0.251
 H14  C11 #15    C10    5    3    3    1     119.629      5.867     -0.006     -0.012      0.133

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.8627


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C8 #12         7  3 20 20        -1.913       0.012      0.151
 O1   C1   C8   C2 #6          7  3 20 20         1.888       0.012      0.151
 C2   C1   C8   O1 #1         20  3 20  7        -1.361       0.006      0.151
 O2   C10  C8   C11 #15        7  3 20  3        -3.084       0.028      0.134
 O2   C10  C11  C8 #12         7  3  3 20         2.695       0.021      0.134
 C8   C10  C11  O2 #2         20  3  3  7        -2.656       0.021      0.134
 N1   C11  C10  H14 #29       53  3  3  5         0.526       0.001      0.130
 N1   C11  H14  C10 #14       53  3  5  3        -0.595       0.001      0.130
 C10  C11  H14  N1 #3          3  3  5 53         0.553       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1027


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #5      C2 #6      C3        7   3  20   1     0     -37.920     0.270   0.000   0.400   0.400
 O1   C1 #5      C2 #6      C7        7   3  20  20     0    -159.470     0.000   0.000   0.000   0.000
 O1   C1 #5      C2 #6      H1        7   3  20   5     0      88.151    -0.059   0.000   0.000  -0.131
 O1   C1 #5      C8 #12     C7        7   3  20  20     0     159.825     0.000   0.000   0.000   0.000
 O1   C1 #5      C8 #12     C9        7   3  20   1     0      40.923     0.263   0.000   0.400   0.400
 O1   C1 #5      C8 #12     C10       7   3  20   3     0     -85.659     0.553   0.000   0.400   0.400
 O2   C10 #14    C8 #12     C1        7   3  20   3     0    -138.714     0.486   0.000   0.400   0.400
 O2   C10 #14    C8 #12     C7        7   3  20  20     0     -45.549     0.000   0.000   0.000   0.000
 O2   C10 #14    C8 #12     C9        7   3  20   1     0      92.689     0.627   0.000   0.400   0.400
 O2   C10 #14    C11 #15    N1        7   3   3  53     1      69.582     0.527   0.000   0.600   0.000
 O2   C10 #14    C11 #15    H14       7   3   3   5     1    -111.023    -0.235   0.000   0.177  -0.412
 N1   C11 #15    C10 #14    C8       53   3   3  20     1    -113.387     0.505   0.000   0.600   0.000
 C1   C2 #6      C3 #7      C4        3  20   1   1     0     -74.501     0.048   0.000   0.000   0.350
 C1   C2 #6      C3 #7      H2        3  20   1   5     0      49.391     0.026   0.000   0.000   0.350
 C1   C2 #6      C3 #7      H3        3  20   1   5     0     165.704     0.047   0.000   0.000   0.350
 C1   C2 #6      C7 #11     C6        3  20  20   1     0      98.575     0.143   0.000   0.000   0.200
 C1   C2 #6      C7 #11     C8        3  20  20  20     4     -21.838     0.000   0.000   0.000   0.000
 C1   C2 #6      C7 #11     H10       3  20  20   5     0    -136.451     0.069   0.000   0.000   0.083
 C1   C8 #12     C7 #11     C2        3  20  20  20     4      21.630     0.000   0.000   0.000   0.000
 C1   C8 #12     C7 #11     C6        3  20  20   1     0     -97.455     0.138   0.000   0.000   0.200
 C1   C8 #12     C7 #11     H10       3  20  20   5     0     134.139     0.072   0.000   0.000   0.083
 C1   C8 #12     C9 #13     H11       3  20   1   5     0     162.107     0.071   0.000   0.000   0.350
 C1   C8 #12     C9 #13     H12       3  20   1   5     0     -78.311     0.074   0.000   0.000   0.350
 C1   C8 #12     C9 #13     H13       3  20   1   5     0      40.785     0.081   0.000   0.000   0.350
 C1   C8 #12     C10 #14    C11       3  20   3   3     2      44.684     0.000   0.000   0.000   0.000
 C2   C1 #5      C8 #12     C7       20   3  20  20     4     -22.063    -0.211   0.000   0.000  -0.300
 C2   C1 #5      C8 #12     C9       20   3  20   1     0    -140.966    -0.218   0.000   0.000  -0.300
 C2   C1 #5      C8 #12     C10      20   3  20   3     0      92.452    -0.169   0.000   0.000  -0.300
 C2   C3 #7      C4 #8      C5       20   1   1   1     0     -50.170     0.019   0.000   0.000   0.300
 C2   C3 #7      C4 #8      H4       20   1   1   5     0      71.758     0.028   0.000   0.000   0.300
 C2   C3 #7      C4 #8      H5       20   1   1   5     0    -171.098     0.016   0.000   0.000   0.300
 C2   C7 #11     C6 #10     C5       20  20   1   1     0      37.970     0.104   0.000   0.000   0.350
 C2   C7 #11     C6 #10     H8       20  20   1   5     0     -81.663     0.104   0.000   0.000   0.361
 C2   C7 #11     C6 #10     H9       20  20   1   5     0     160.069     0.090   0.000   0.000   0.361
 C2   C7 #11     C8 #12     C9       20  20  20   1     0     137.434     0.075  -0.063  -0.064   0.140
 C2   C7 #11     C8 #12     C10      20  20  20   3     0     -87.294     0.000   0.000   0.000   0.000
 C3   C2 #6      C1 #5      C8        1  20   3  20     0     143.994    -0.196   0.000   0.000  -0.300
 C3   C2 #6      C7 #11     C6        1  20  20   1     0     -23.351     0.134   0.000   0.000   0.200
 C3   C2 #6      C7 #11     C8        1  20  20  20     0    -143.765     0.064  -0.063  -0.064   0.140
 C3   C2 #6      C7 #11     H10       1  20  20   5     0     101.622     0.377   0.067   0.081   0.347
 C3   C4 #8      C5 #9      C6        1   1   1   1     0      67.710     0.667   0.103   0.681   0.332
 C3   C4 #8      C5 #9      H6        1   1   1   5     0    -172.416     0.002   0.639  -0.630   0.264
 C3   C4 #8      C5 #9      H7        1   1   1   5     0     -54.384     0.095   0.639  -0.630   0.264
 C4   C3 #7      C2 #6      C7        1   1  20  20     0      28.791     0.186   0.000   0.000   0.350
 C4   C3 #7      C2 #6      H1        1   1  20   5     0     159.082     0.095   0.000   0.000   0.350
 C4   C5 #9      C6 #10     C7        1   1   1  20     0     -60.075     0.000   0.000   0.000   0.300
 C4   C5 #9      C6 #10     H8        1   1   1   5     0      62.138    -0.023   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     H9        1   1   1   5     0     178.100     0.000   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H2        1   1   1   5     0    -174.225     0.001   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H3        1   1   1   5     0      69.908    -0.109   0.639  -0.630   0.264
 C5   C6 #10     C7 #11     C8        1   1  20  20     0     141.357     0.252   0.000   0.000   0.350
 C5   C6 #10     C7 #11     H10       1   1  20   5     0     -88.138     0.158   0.000   0.000   0.350
 C6   C5 #9      C4 #8      H4        1   1   1   5     0     -54.274     0.097   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H5        1   1   1   5     0    -171.595     0.003   0.639  -0.630   0.264
 C6   C7 #11     C2 #6      H1        1  20  20   5     0    -151.975     0.177   0.067   0.081   0.347
 C6   C7 #11     C8 #12     C9        1  20  20   1     0      18.349     0.157   0.000   0.000   0.200
 C6   C7 #11     C8 #12     C10       1  20  20   3     0     153.621     0.081   0.000   0.000   0.200
 C7   C2 #6      C1 #5      C8       20  20   3  20     4      22.444    -0.208   0.000   0.000  -0.300
 C7   C2 #6      C3 #7      H2       20  20   1   5     0     152.682     0.155   0.000   0.000   0.361
 C7   C2 #6      C3 #7      H3       20  20   1   5     0     -91.004     0.190   0.000   0.000   0.361
 C7   C6 #10     C5 #9      H6       20   1   1   5     0     179.964     0.000   0.000   0.000   0.300
 C7   C6 #10     C5 #9      H7       20   1   1   5     0      61.886     0.001   0.000   0.000   0.300
 C7   C8 #12     C9 #13     H11      20  20   1   5     0      64.193     0.004   0.000   0.000   0.361
 C7   C8 #12     C9 #13     H12      20  20   1   5     0    -176.226     0.004   0.000   0.000   0.361
 C7   C8 #12     C9 #13     H13      20  20   1   5     0     -57.130     0.002   0.000   0.000   0.361
 C7   C8 #12     C10 #14    C11      20  20   3   3     2     137.848     0.000   0.000   0.000   0.000
 C8   C1 #5      C2 #6      H1       20   3  20   5     0     -89.935     0.042   0.000   0.000   0.085
 C8   C7 #11     C2 #6      H1       20  20  20   5     0      87.612     0.105  -0.057   0.000   0.307
 C8   C7 #11     C6 #10     H8       20  20   1   5     0      21.724     0.256   0.000   0.000   0.361
 C8   C7 #11     C6 #10     H9       20  20   1   5     0     -96.544     0.241   0.000   0.000   0.361
 C8   C10 #14    C11 #15    H14      20   3   3   5     1      66.008     0.501   0.000   0.600   0.000
 C9   C8 #12     C7 #11     H10       1  20  20   5     0    -110.057     0.417   0.067   0.081   0.347
 C9   C8 #12     C10 #14    C11       1  20   3   3     2     -83.914     0.000   0.000   0.000   0.000
 C10  C8 #12     C7 #11     H10       3  20  20   5     0      25.215     0.052   0.000   0.000   0.083
 C10  C8 #12     C9 #13     H11       3  20   1   5     0     -72.440     0.036   0.000   0.000   0.350
 C10  C8 #12     C9 #13     H12       3  20   1   5     0      47.141     0.038   0.000   0.000   0.350
 C10  C8 #12     C9 #13     H13       3  20   1   5     0     166.237     0.044   0.000   0.000   0.350
 H1   C2 #6      C3 #7      H2        5  20   1   5     0     -77.026     0.064   0.000   0.000   0.344
 H1   C2 #6      C3 #7      H3        5  20   1   5     0      39.287     0.092   0.000   0.000   0.344
 H1   C2 #6      C7 #11     H10       5  20  20   5     0     -27.001     0.245   0.000   0.000   0.424
 H2   C3 #7      C4 #8      H4        5   1   1   5     0     -52.296    -0.626   0.284  -1.386   0.314
 H2   C3 #7      C4 #8      H5        5   1   1   5     0      64.848    -0.928   0.284  -1.386   0.314
 H3   C3 #7      C4 #8      H4        5   1   1   5     0    -168.163    -0.026   0.284  -1.386   0.314
 H3   C3 #7      C4 #8      H5        5   1   1   5     0     -51.020    -0.589   0.284  -1.386   0.314
 H4   C4 #8      C5 #9      H6        5   1   1   5     0      65.600    -0.942   0.284  -1.386   0.314
 H4   C4 #8      C5 #9      H7        5   1   1   5     0    -176.368    -0.002   0.284  -1.386   0.314
 H5   C4 #8      C5 #9      H6        5   1   1   5     0     -51.721    -0.610   0.284  -1.386   0.314
 H5   C4 #8      C5 #9      H7        5   1   1   5     0      66.311    -0.955   0.284  -1.386   0.314
 H6   C5 #9      C6 #10     H8        5   1   1   5     0     -57.822    -0.774   0.284  -1.386   0.314
 H6   C5 #9      C6 #10     H9        5   1   1   5     0      58.140    -0.782   0.284  -1.386   0.314
 H7   C5 #9      C6 #10     H8        5   1   1   5     0    -175.901    -0.003   0.284  -1.386   0.314
 H7   C5 #9      C6 #10     H9        5   1   1   5     0     -59.939    -0.825   0.284  -1.386   0.314
 H8   C6 #10     C7 #11     H10       5   1  20   5     0     152.229     0.152   0.000   0.000   0.344
 H9   C6 #10     C7 #11     H10       5   1  20   5     0      33.961     0.137   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =     1.2702


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -17.970    11.881    40.233   -28.352   -32.616     2.765

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #1       3.630   -0.069    0.094   -0.163  -18.342  3.717  0.070 
 N1 #3      O2 #2       2.880    0.691    1.422   -0.731  -17.277  3.717  0.070 
 N2 #4      O1 #1       4.283   -0.044    0.011   -0.055   16.161  3.717  0.070 
 N2 #4      O2 #2       3.705   -0.070    0.073   -0.143   18.650  3.717  0.070 
 C1 #5      O2 #2       3.648   -0.063    0.102   -0.165  -17.813  3.776  0.066 
 C1 #5      N1 #3       3.412    0.053    0.408   -0.354   15.870  3.938  0.070 
 C1 #5      N2 #4       4.135   -0.064    0.037   -0.101  -13.621  3.938  0.070 
 C2 #6      O2 #2       3.773   -0.066    0.061   -0.127   -2.624  3.747  0.067 
 C2 #6      N1 #3       3.956   -0.069    0.061   -0.130    1.567  3.914  0.070 
 C2 #6      N2 #4       4.430   -0.048    0.014   -0.062   -1.454  3.914  0.070 
 C3 #7      O1 #1       3.252    0.047    0.382   -0.335    0.000  3.747  0.067 
 C4 #8      O1 #1       3.871   -0.064    0.044   -0.107    0.000  3.747  0.067 
 C4 #8      C1 #5       3.315    0.161    0.593   -0.431    0.000  3.961  0.068 
 C5 #9      C1 #5       3.785   -0.062    0.120   -0.182    0.000  3.961  0.068 
 C5 #9      C2 #6       2.913    1.259    2.212   -0.953    0.000  3.938  0.068 
 C6 #10     O1 #1       4.065   -0.055    0.023   -0.078    0.000  3.747  0.067 
 C6 #10     C1 #5       3.084    0.625    1.312   -0.687    0.000  3.961  0.068 
 C6 #10     C3 #7       3.036    0.723    1.455   -0.732    0.000  3.938  0.068 
 C7 #11     O1 #1       3.317    0.007    0.302   -0.294    0.000  3.747  0.067 
 C7 #11     O2 #2       3.177    0.112    0.501   -0.389    0.000  3.747  0.067 
 C7 #11     N1 #3       4.441   -0.047    0.013   -0.061    0.000  3.914  0.070 
 C7 #11     C4 #8       2.954    1.054    1.927   -0.873    0.000  3.938  0.068 
 C8 #12     N1 #3       3.457    0.012    0.325   -0.313    2.684  3.914  0.070 
 C8 #12     N2 #4       4.401   -0.050    0.015   -0.065   -2.926  3.914  0.070 
 C8 #12     C3 #7       3.600   -0.035    0.208   -0.243    0.000  3.938  0.068 
 C8 #12     C4 #8       4.027   -0.066    0.051   -0.117    0.000  3.938  0.068 
 C8 #12     C5 #9       3.889   -0.068    0.080   -0.147    0.000  3.938  0.068 
 C9 #13     O1 #1       3.184    0.104    0.488   -0.383    0.000  3.747  0.067 
 C9 #13     O2 #2       3.376   -0.018    0.244   -0.263    0.000  3.747  0.067 
 C9 #13     N1 #3       4.479   -0.046    0.012   -0.058    0.000  3.914  0.070 
 C9 #13     C2 #6       3.556   -0.022    0.242   -0.264    0.000  3.938  0.068 
 C9 #13     C5 #9       4.468   -0.046    0.013   -0.059    0.000  3.938  0.068 
 C9 #13     C6 #10      3.066    0.625    1.312   -0.688    0.000  3.938  0.068 
 C10 #14    O1 #1       3.358    0.000    0.282   -0.282  -21.536  3.776  0.066 
 C10 #14    N2 #4       3.344    0.113    0.517   -0.404  -14.038  3.938  0.070 
 C10 #14    C2 #6       3.042    0.765    1.515   -0.751    2.207  3.961  0.068 
 C10 #14    C3 #7       4.559   -0.043    0.011   -0.054    0.000  3.961  0.068 
 C10 #14    C6 #10      4.017   -0.067    0.057   -0.124    0.000  3.961  0.068 
 C11 #15    O1 #1       3.211    0.101    0.478   -0.377    2.705  3.776  0.066 
 C11 #15    C1 #5       2.912    1.463    2.494   -1.030   -1.818  3.984  0.068 
 C11 #15    C2 #6       3.768   -0.060    0.127   -0.188   -0.215  3.961  0.068 
 C11 #15    C7 #11      3.873   -0.067    0.090   -0.157    0.000  3.961  0.068 
 C11 #15    C9 #13      3.310    0.167    0.602   -0.435    0.000  3.961  0.068 
 H1 #16     O1 #1       3.064   -0.027    0.085   -0.113    0.000  3.280  0.036 
 H1 #16     O2 #2       3.480   -0.032    0.017   -0.049    0.000  3.280  0.036 
 H1 #16     N1 #3       3.393   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H1 #16     N2 #4       3.661   -0.029    0.021   -0.050    0.000  3.563  0.030 
 H1 #16     C4 #8       3.441   -0.026    0.050   -0.075    0.000  3.599  0.028 
 H1 #16     C5 #9       3.785   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H1 #16     C6 #10      3.537   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H1 #16     C8 #12      2.704    0.427    0.785   -0.358    0.000  3.599  0.028 
 H1 #16     C10 #14     2.934    0.138    0.358   -0.220    0.000  3.633  0.027 
 H1 #16     C11 #15     3.532   -0.027    0.039   -0.066    0.000  3.633  0.027 
 H2 #17     O1 #1       3.056   -0.027    0.088   -0.115    0.000  3.280  0.036 
 H2 #17     C1 #5       2.857    0.217    0.478   -0.261    0.000  3.633  0.027 
 H2 #17     C5 #9       3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H2 #17     C7 #11      3.545   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H2 #17     H1 #16      2.598    0.010    0.113   -0.103    0.000  2.970  0.022 
 H3 #18     C1 #5       3.537   -0.027    0.039   -0.065    0.000  3.633  0.027 
 H3 #18     C5 #9       2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H3 #18     C6 #10      3.564   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H3 #18     C7 #11      3.156    0.010    0.142   -0.132    0.000  3.599  0.028 
 H3 #18     H1 #16      2.329    0.177    0.386   -0.209    0.000  2.970  0.022 
 H4 #19     O1 #1       3.424   -0.034    0.021   -0.055    0.000  3.280  0.036 
 H4 #19     C1 #5       3.126    0.028    0.175   -0.146    0.000  3.633  0.027 
 H4 #19     C2 #6       2.880    0.166    0.405   -0.239    0.000  3.599  0.028 
 H4 #19     C6 #10      2.688    0.461    0.832   -0.371    0.000  3.599  0.028 
 H4 #19     C7 #11      3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H4 #19     H2 #17      2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H4 #19     H3 #18      3.044   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H5 #20     C2 #6       3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H5 #20     C6 #10      3.443   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H5 #20     H2 #17      2.518    0.036    0.163   -0.126    0.000  2.970  0.022 
 H5 #20     H3 #18      2.397    0.109    0.283   -0.173    0.000  2.970  0.022 
 H6 #21     C3 #7       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H6 #21     C7 #11      3.461   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H6 #21     H4 #19      2.528    0.032    0.156   -0.123    0.000  2.970  0.022 
 H6 #21     H5 #20      2.433    0.082    0.240   -0.158    0.000  2.970  0.022 
 H7 #22     C2 #6       3.138    0.015    0.152   -0.137    0.000  3.599  0.028 
 H7 #22     C3 #7       2.720    0.396    0.740   -0.345    0.000  3.599  0.028 
 H7 #22     C7 #11      2.780    0.291    0.590   -0.299    0.000  3.599  0.028 
 H7 #22     H3 #18      2.580    0.015    0.122   -0.108    0.000  2.970  0.022 
 H7 #22     H4 #19      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #22     H5 #20      2.541    0.027    0.146   -0.119    0.000  2.970  0.022 
 H8 #23     C1 #5       3.036    0.068    0.245   -0.177    0.000  3.633  0.027 
 H8 #23     C2 #6       3.086    0.033    0.186   -0.153    0.000  3.599  0.028 
 H8 #23     C3 #7       3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H8 #23     C4 #8       2.710    0.414    0.766   -0.352    0.000  3.599  0.028 
 H8 #23     C8 #12      2.747    0.345    0.668   -0.323    0.000  3.599  0.028 
 H8 #23     C9 #13      2.666    0.513    0.904   -0.391    0.000  3.599  0.028 
 H8 #23     H4 #19      2.445    0.075    0.227   -0.153    0.000  2.970  0.022 
 H8 #23     H6 #21      2.429    0.085    0.244   -0.159    0.000  2.970  0.022 
 H8 #23     H7 #22      3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H9 #24     C2 #6       3.541   -0.028    0.035   -0.062    0.000  3.599  0.028 
 H9 #24     C4 #8       3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H9 #24     C8 #12      3.227   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H9 #24     C9 #13      3.385   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H9 #24     H6 #21      2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H9 #24     H7 #22      2.509    0.040    0.170   -0.129    0.000  2.970  0.022 
 H10 #25    O2 #2       2.838    0.030    0.215   -0.186    0.000  3.280  0.036 
 H10 #25    C1 #5       3.034    0.069    0.246   -0.177    0.000  3.633  0.027 
 H10 #25    C3 #7       3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H10 #25    C4 #8       3.674   -0.028    0.021   -0.049    0.000  3.599  0.028 
 H10 #25    C5 #9       2.983    0.083    0.273   -0.190    0.000  3.599  0.028 
 H10 #25    C9 #13      3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H10 #25    C10 #14     2.776    0.333    0.647   -0.314    0.000  3.633  0.027 
 H10 #25    H1 #16      2.433    0.082    0.240   -0.157    0.000  2.970  0.022 
 H10 #25    H7 #22      2.858   -0.020    0.035   -0.055    0.000  2.970  0.022 
 H10 #25    H8 #23      3.039   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H10 #25    H9 #24      2.339    0.167    0.370   -0.203    0.000  2.970  0.022 
 H11 #26    O2 #2       3.357   -0.035    0.027   -0.062    0.000  3.280  0.036 
 H11 #26    C1 #5       3.525   -0.027    0.040   -0.067    0.000  3.633  0.027 
 H11 #26    C6 #10      3.189    0.002    0.126   -0.123    0.000  3.599  0.028 
 H11 #26    C7 #11      2.985    0.082    0.272   -0.189    0.000  3.599  0.028 
 H11 #26    C10 #14     2.906    0.164    0.398   -0.234    0.000  3.633  0.027 
 H11 #26    C11 #15     3.895   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H11 #26    H8 #23      2.928   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H11 #26    H9 #24      3.137   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H12 #27    O1 #1       3.272   -0.036    0.037   -0.074    0.000  3.280  0.036 
 H12 #27    O2 #2       3.597   -0.029    0.011   -0.039    0.000  3.280  0.036 
 H12 #27    C1 #5       3.019    0.077    0.260   -0.183    0.000  3.633  0.027 
 H12 #27    C7 #11      3.616   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H12 #27    C10 #14     2.711    0.458    0.823   -0.365    0.000  3.633  0.027 
 H12 #27    C11 #15     2.996    0.092    0.284   -0.192    0.000  3.633  0.027 
 H13 #28    O1 #1       3.157   -0.034    0.059   -0.093    0.000  3.280  0.036 
 H13 #28    C1 #5       2.765    0.351    0.673   -0.322    0.000  3.633  0.027 
 H13 #28    C2 #6       3.725   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H13 #28    C6 #10      2.865    0.181    0.428   -0.247    0.000  3.599  0.028 
 H13 #28    C7 #11      2.961    0.098    0.298   -0.199    0.000  3.599  0.028 
 H13 #28    C10 #14     3.512   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H13 #28    H8 #23      2.111    0.645    1.037   -0.392    0.000  2.970  0.022 
 H14 #29    O1 #1       3.367   -0.035    0.026   -0.061   -3.324  3.280  0.036 
 H14 #29    O2 #2       3.075   -0.029    0.082   -0.110   -2.726  3.280  0.036 
 H14 #29    N2 #4       3.220   -0.010    0.105   -0.115   -1.691  3.563  0.030 
 H14 #29    C1 #5       3.346   -0.017    0.077   -0.094    2.722  3.633  0.027 
 H14 #29    C8 #12      3.001    0.073    0.256   -0.183    0.519  3.599  0.028 
 H14 #29    C9 #13      3.254   -0.009    0.099   -0.108    0.000  3.599  0.028 
 H14 #29    H12 #27     2.595    0.011    0.115   -0.104    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIWCOT

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2        30    C3 #3        20    C4 #4         2
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    O1 #11        6    O2 #12        7
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       COO    C2 #2       CE4R   C3 #3       CR4R   C4 #4       C=C 
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     O1 #11      OC=O   O2 #12      O=CO
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.791    C2 #2     -0.240    C3 #3      0.396    C4 #4     -0.147
 C5 #5      0.028    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 C9 #9     -0.150    C10 #10   -0.150    O1 #11    -0.408    O2 #12    -0.570
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.150    H7 #19     0.150    H8 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    O1 #11     0.000    O2 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     16.54360
 
 Bond Stretching          1.78704
 Angle Bending            4.25559
 Out-of-Plane Bending     0.00800
 Stretch-Bend            -0.34755
 Bond Torsion
     Rotatable Bonds      1.76039
     Ring Bonds           1.05312
     Total Torsion        2.81351
 Nonbonded
     vdW Repulsion       32.55612
     vdW Attraction     -16.24327
     Net vdW             16.31285
 Electrostatic           -8.28583
 
     RMS gradient =  4.84E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          3   30     1      1.448    1.471   -0.023     0.184     4.481
 C1 #1      O1 #11         3    6     0      1.349    1.355   -0.006     0.014     5.801
 C1 #1      O2 #12         3    7     0      1.213    1.222   -0.009     0.073    12.950
 C2 #2      C3 #3         30   20     0      1.500    1.507   -0.007     0.014     3.977
 C2 #2      C4 #4         30    2     0      1.334    1.331    0.003     0.006     8.166
 C3 #3      O1 #11        20    6     0      1.448    1.433    0.015     0.090     5.623
 C3 #3      H1 #13        20    5     0      1.094    1.093    0.001     0.001     4.852
 C3 #3      H2 #14        20    5     0      1.094    1.093    0.001     0.001     4.852
 C4 #4      C5 #5          2   37     1      1.468    1.449    0.019     0.127     5.007
 C4 #4      H3 #15         2    5     0      1.089    1.083    0.006     0.014     5.170
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.266     5.573
 C5 #5      C10 #10       37   37     0      1.401    1.374    0.027     0.284     5.573
 C6 #6      C7 #7         37   37     0      1.398    1.374    0.024     0.216     5.573
 C6 #6      H4 #16        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #7      C8 #8         37   37     0      1.393    1.374    0.019     0.140     5.573
 C7 #7      H5 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #8      C9 #9         37   37     0      1.393    1.374    0.019     0.135     5.573
 C8 #8      H6 #18        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #9      C10 #10       37   37     0      1.397    1.374    0.023     0.205     5.573
 C9 #9      H7 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #10    H8 #20        37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     1.7870


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1    30    3    6    7      94.017     93.191      0.826      0.023      1.530
 C2   C1 #1      O2    30    3    7    1     135.908    129.010      6.898      0.965      0.972
 O1   C1 #1      O2     6    3    7    0     130.075    124.425      5.650      0.776      1.155
 C1   C2 #2      C3     3   30   20    7      86.105     89.957     -3.852      0.428      1.280
 C1   C2 #2      C4     3   30    2    1     134.171    128.756      5.415      0.481      0.778
 C3   C2 #2      C4    20   30    2    0     139.709    132.187      7.522      0.854      0.727
 C2   C3 #3      O1    30   20    6    4      87.920     87.873      0.047      0.000      1.658
 C2   C3 #3      H1    30   20    5    0     117.316    116.038      1.278      0.024      0.688
 C2   C3 #3      H2    30   20    5    0     117.083    116.038      1.045      0.016      0.688
 O1   C3 #3      H1     6   20    5    0     111.325    111.352     -0.027      0.000      0.818
 O1   C3 #3      H2     6   20    5    0     111.613    111.352      0.261      0.001      0.818
 H1   C3 #3      H2     5   20    5    0     109.733    109.107      0.626      0.004      0.439
 C2   C4 #4      C5    30    2   37    1     127.368    123.816      3.552      0.229      0.849
 C2   C4 #4      H3    30    2    5    0     117.246    120.000     -2.754      0.097      0.572
 C5   C4 #4      H3    37    2    5    1     115.376    117.423     -2.047      0.046      0.491
 C4   C5 #5      C6     2   37   37    1     122.451    119.695      2.756      0.116      0.712
 C4   C5 #5      C10    2   37   37    1     118.793    119.695     -0.902      0.013      0.712
 C6   C5 #5      C10   37   37   37    0     118.735    119.977     -1.242      0.023      0.669
 C5   C6 #6      C7    37   37   37    0     120.566    119.977      0.589      0.005      0.669
 C5   C6 #6      H4    37   37    5    0     121.007    120.571      0.436      0.002      0.563
 C7   C6 #6      H4    37   37    5    0     118.414    120.571     -2.157      0.058      0.563
 C6   C7 #7      C8    37   37   37    0     120.131    119.977      0.154      0.000      0.669
 C6   C7 #7      H5    37   37    5    0     119.958    120.571     -0.613      0.005      0.563
 C8   C7 #7      H5    37   37    5    0     119.909    120.571     -0.662      0.005      0.563
 C7   C8 #8      C9    37   37   37    0     119.845    119.977     -0.132      0.000      0.669
 C7   C8 #8      H6    37   37    5    0     120.093    120.571     -0.478      0.003      0.563
 C9   C8 #8      H6    37   37    5    0     120.061    120.571     -0.510      0.003      0.563
 C8   C9 #9      C10   37   37   37    0     120.032    119.977      0.055      0.000      0.669
 C8   C9 #9      H7    37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C10  C9 #9      H7    37   37    5    0     119.942    120.571     -0.629      0.005      0.563
 C5   C10 #10    C9    37   37   37    0     120.681    119.977      0.704      0.007      0.669
 C5   C10 #10    H8    37   37    5    0     120.522    120.571     -0.049      0.000      0.563
 C9   C10 #10    H8    37   37    5    0     118.795    120.571     -1.776      0.039      0.563
 C1   O1 #11     C3     3    6   20    4      91.958     91.216      0.742      0.021      1.748

     TOTAL ANGLE STRAIN ENERGY =     4.2556


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1    30    3    6   10      94.017      0.826     -0.023     -0.015      0.300
 O1   C1 #1      C2     6    3   30   10      94.017      0.826     -0.006     -0.004      0.300
 C2   C1 #1      O2    30    3    7    2     135.908      6.898     -0.023     -0.121      0.300
 O2   C1 #1      C2     7    3   30    2     135.908      6.898     -0.009     -0.046      0.300
 O1   C1 #1      O2     6    3    7    0     130.075      5.650     -0.006     -0.040      0.494
 O2   C1 #1      O1     7    3    6    0     130.075      5.650     -0.009     -0.072      0.578
 C1   C2 #2      C3     3   30   20    9      86.105     -3.852     -0.023      0.068      0.300
 C3   C2 #2      C1    20   30    3    9      86.105     -3.852     -0.007      0.020      0.300
 C1   C2 #2      C4     3   30    2    2     134.171      5.415     -0.023     -0.095      0.300
 C4   C2 #2      C1     2   30    3    2     134.171      5.415      0.003      0.013      0.300
 C3   C2 #2      C4    20   30    2    0     139.709      7.522     -0.007     -0.039      0.300
 C4   C2 #2      C3     2   30   20    0     139.709      7.522      0.003      0.018      0.300
 C2   C3 #3      O1    30   20    6    4      87.920      0.047     -0.007      0.000      0.300
 O1   C3 #3      C2     6   20   30    4      87.920      0.047      0.015      0.001      0.300
 C2   C3 #3      H1    30   20    5    0     117.316      1.278     -0.007     -0.003      0.123
 H1   C3 #3      C2     5   20   30    0     117.316      1.278      0.001      0.000      0.108
 C2   C3 #3      H2    30   20    5    0     117.083      1.045     -0.007     -0.002      0.123
 H2   C3 #3      C2     5   20   30    0     117.083      1.045      0.001      0.000      0.108
 O1   C3 #3      H1     6   20    5    0     111.325     -0.027      0.015      0.000      0.312
 H1   C3 #3      O1     5   20    6    0     111.325     -0.027      0.001      0.000      0.051
 O1   C3 #3      H2     6   20    5    0     111.613      0.261      0.015      0.003      0.312
 H2   C3 #3      O1     5   20    6    0     111.613      0.261      0.001      0.000      0.051
 H1   C3 #3      H2     5   20    5    0     109.733      0.626      0.001      0.000      0.182
 H2   C3 #3      H1     5   20    5    0     109.733      0.626      0.001      0.000      0.182
 C2   C4 #4      C5    30    2   37    2     127.368      3.552      0.003      0.009      0.300
 C5   C4 #4      C2    37    2   30    2     127.368      3.552      0.019      0.051      0.300
 C2   C4 #4      H3    30    2    5    0     117.246     -2.754      0.003     -0.007      0.300
 H3   C4 #4      C2     5    2   30    0     117.246     -2.754      0.006     -0.004      0.100
 C5   C4 #4      H3    37    2    5    2     115.376     -2.047      0.019     -0.028      0.288
 H3   C4 #4      C5     5    2   37    2     115.376     -2.047      0.006     -0.005      0.153
 C4   C5 #5      C6     2   37   37    1     122.451      2.756      0.019      0.043      0.321
 C6   C5 #5      C4    37   37    2    1     122.451      2.756      0.026      0.043      0.235
 C4   C5 #5      C10    2   37   37    1     118.793     -0.902      0.019     -0.014      0.321
 C10  C5 #5      C4    37   37    2    1     118.793     -0.902      0.027     -0.015      0.235
 C6   C5 #5      C10   37   37   37    0     118.735     -1.242      0.026      0.034     -0.411
 C10  C5 #5      C6    37   37   37    0     118.735     -1.242      0.027      0.035     -0.411
 C5   C6 #6      C7    37   37   37    0     120.566      0.589      0.026     -0.016     -0.411
 C7   C6 #6      C5    37   37   37    0     120.566      0.589      0.024     -0.014     -0.411
 C5   C6 #6      H4    37   37    5    0     121.007      0.436      0.026      0.007      0.250
 H4   C6 #6      C5     5   37   37    0     121.007      0.436      0.002      0.001      0.279
 C7   C6 #6      H4    37   37    5    0     118.414     -2.157      0.024     -0.032      0.250
 H4   C6 #6      C7     5   37   37    0     118.414     -2.157      0.002     -0.003      0.279
 C6   C7 #7      C8    37   37   37    0     120.131      0.154      0.024     -0.004     -0.411
 C8   C7 #7      C6    37   37   37    0     120.131      0.154      0.019     -0.003     -0.411
 C6   C7 #7      H5    37   37    5    0     119.958     -0.613      0.024     -0.009      0.250
 H5   C7 #7      C6     5   37   37    0     119.958     -0.613      0.003     -0.001      0.279
 C8   C7 #7      H5    37   37    5    0     119.909     -0.662      0.019     -0.008      0.250
 H5   C7 #7      C8     5   37   37    0     119.909     -0.662      0.003     -0.001      0.279
 C7   C8 #8      C9    37   37   37    0     119.845     -0.132      0.019      0.003     -0.411
 C9   C8 #8      C7    37   37   37    0     119.845     -0.132      0.019      0.003     -0.411
 C7   C8 #8      H6    37   37    5    0     120.093     -0.478      0.019     -0.006      0.250
 H6   C8 #8      C7     5   37   37    0     120.093     -0.478      0.003     -0.001      0.279
 C9   C8 #8      H6    37   37    5    0     120.061     -0.510      0.019     -0.006      0.250
 H6   C8 #8      C9     5   37   37    0     120.061     -0.510      0.003     -0.001      0.279
 C8   C9 #9      C10   37   37   37    0     120.032      0.055      0.019     -0.001     -0.411
 C10  C9 #9      C8    37   37   37    0     120.032      0.055      0.023     -0.001     -0.411
 C8   C9 #9      H7    37   37    5    0     120.026     -0.545      0.019     -0.006      0.250
 H7   C9 #9      C8     5   37   37    0     120.026     -0.545      0.003     -0.001      0.279
 C10  C9 #9      H7    37   37    5    0     119.942     -0.629      0.023     -0.009      0.250
 H7   C9 #9      C10    5   37   37    0     119.942     -0.629      0.003     -0.001      0.279
 C5   C10 #10    C9    37   37   37    0     120.681      0.704      0.027     -0.020     -0.411
 C9   C10 #10    C5    37   37   37    0     120.681      0.704      0.023     -0.017     -0.411
 C5   C10 #10    H8    37   37    5    0     120.522     -0.049      0.027     -0.001      0.250
 H8   C10 #10    C5     5   37   37    0     120.522     -0.049      0.004      0.000      0.279
 C9   C10 #10    H8    37   37    5    0     118.795     -1.776      0.023     -0.026      0.250
 H8   C10 #10    C9     5   37   37    0     118.795     -1.776      0.004     -0.005      0.279
 C1   O1 #11     C3     3    6   20    4      91.958      0.742     -0.006     -0.005      0.456
 C3   O1 #11     C1    20    6    3    4      91.958      0.742      0.015      0.011      0.379

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3475


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O2 #12        30  3  6  7         0.106       0.000      0.127
 C2   C1   O2   O1 #11        30  3  7  6        -0.152       0.000      0.127
 O1   C1   O2   C2 #2          6  3  7 30         0.138       0.000      0.127
 C1   C2   C3   C4 #4          3 30 20  2        -0.900       0.000      0.010
 C1   C2   C4   C3 #3          3 30  2 20         1.251       0.000      0.010
 C3   C2   C4   C1 #1         20 30  2  3        -1.388       0.000      0.010
 C2   C4   C5   H3 #15        30  2 37  5        -1.082       0.000      0.013
 C2   C4   H3   C5 #5         30  2  5 37         0.967       0.000      0.013
 C5   C4   H3   C2 #2         37  2  5 30        -0.951       0.000      0.013
 C4   C5   C6   C10 #10        2 37 37 37         1.472       0.001      0.031
 C4   C5   C10  C6 #6          2 37 37 37        -1.418       0.001      0.031
 C6   C5   C10  C4 #4         37 37 37  2         1.417       0.001      0.031
 C5   C6   C7   H4 #16        37 37 37  5        -1.161       0.000      0.015
 C5   C6   H4   C7 #7         37 37  5 37         1.166       0.000      0.015
 C7   C6   H4   C5 #5         37 37  5 37        -1.137       0.000      0.015
 C6   C7   C8   H5 #17        37 37 37  5        -0.425       0.000      0.015
 C6   C7   H5   C8 #8         37 37  5 37         0.424       0.000      0.015
 C8   C7   H5   C6 #6         37 37  5 37        -0.424       0.000      0.015
 C7   C8   C9   H6 #18        37 37 37  5        -0.357       0.000      0.015
 C7   C8   H6   C9 #9         37 37  5 37         0.358       0.000      0.015
 C9   C8   H6   C7 #7         37 37  5 37        -0.358       0.000      0.015
 C8   C9   C10  H7 #19        37 37 37  5        -0.070       0.000      0.015
 C8   C9   H7   C10 #10       37 37  5 37         0.070       0.000      0.015
 C10  C9   H7   C8 #8         37 37  5 37        -0.070       0.000      0.015
 C5   C10  C9   H8 #20        37 37 37  5        -0.478       0.000      0.015
 C5   C10  H8   C9 #9         37 37  5 37         0.477       0.000      0.015
 C9   C10  H8   C5 #5         37 37  5 37        -0.469       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0080


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      O1        3  30  20   6     4       0.142     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      H1        3  30  20   5     2    -112.862     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      H2        3  30  20   5     2     113.433     0.000   0.000   0.000   0.000
 C1   C2 #2      C4 #4      C5        3  30   2  37     0    -179.032     0.003   0.000  12.000   0.000
 C1   C2 #2      C4 #4      H3        3  30   2   5     0      -0.248     0.000   0.000  12.000   0.000
 C1   O1 #11     C3 #3      C2        3   6  20  30     4      -0.153     0.217   0.000   0.000   0.217
 C1   O1 #11     C3 #3      H1        3   6  20   5     0     118.453     0.399   0.000   0.000   0.400
 C1   O1 #11     C3 #3      H2        3   6  20   5     0    -118.554     0.399   0.000   0.000   0.400
 C2   C1 #1      O1 #11     C3       30   3   6  20     4       0.158     0.000   0.000   3.600   0.000
 C2   C4 #4      C5 #5      C6       30   2  37  37     1     -35.674     0.680   0.000   2.000   0.000
 C2   C4 #4      C5 #5      C10      30   2  37  37     1     146.006     0.625   0.000   2.000   0.000
 C3   C2 #2      C1 #1      O1       20  30   3   6     4      -0.153     0.000   0.000   1.800   0.000
 C3   C2 #2      C1 #1      O2       20  30   3   7     1     179.999     0.000   0.000   1.800   0.000
 C3   C2 #2      C4 #4      C5       20  30   2  37     0      -0.967     0.003   0.000  12.000   0.000
 C3   C2 #2      C4 #4      H3       20  30   2   5     0     177.817     0.017   0.000  12.000   0.000
 C3   O1 #11     C1 #1      O2       20   6   3   7     0    -179.980     0.000   0.700   6.500  -0.400
 C4   C2 #2      C1 #1      O1        2  30   3   6     1     178.593     0.001   0.000   1.800   0.000
 C4   C2 #2      C1 #1      O2        2  30   3   7     1      -1.255     0.001   0.000   1.800   0.000
 C4   C2 #2      C3 #3      O1        2  30  20   6     0    -178.466     0.000   0.000   0.000   0.000
 C4   C2 #2      C3 #3      H1        2  30  20   5     0      68.529     0.000   0.000   0.000   0.000
 C4   C2 #2      C3 #3      H2        2  30  20   5     0     -65.176     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      C7        2  37  37  37     0    -179.373     0.001   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H4        2  37  37   5     0      -0.728     0.001   0.000   7.000   0.000
 C4   C5 #5      C10 #10    C9        2  37  37  37     0     179.493     0.001   0.000   7.000   0.000
 C4   C5 #5      C10 #10    H8        2  37  37   5     0      -1.062     0.002   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0       0.352     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H5       37  37  37   5     0     179.861     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      C8       37  37  37  37     0      -0.466     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      H7       37  37  37   5     0     179.615     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H3       37  37   2   5     1     145.523     0.199   0.000   1.308  -0.357
 C6   C5 #5      C10 #10    C9       37  37  37  37     0       1.110     0.003   0.000   7.000   0.000
 C6   C5 #5      C10 #10    H8       37  37  37   5     0    -179.445     0.001   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0       0.312     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H6       37  37  37   5     0     179.899     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  37  37     0      -1.052     0.002   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0      -0.255     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H7       37  37  37   5     0     179.664     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H4       37  37  37   5     0    -178.328     0.006   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H8       37  37  37   5     0    -179.920     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H5       37  37  37   5     0    -179.198     0.001   0.000   7.000   0.000
 C10  C5 #5      C4 #4      H3       37  37   2   5     1     -32.797     0.231   0.000   1.308  -0.357
 C10  C5 #5      C6 #6      H4       37  37  37   5     0     177.593     0.012   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H6       37  37  37   5     0    -179.843     0.000   0.000   7.000   0.000
 H4   C6 #6      C7 #7      H5        5  37  37   5     0       1.181     0.003   0.000   7.000   0.000
 H5   C7 #7      C8 #8      H6        5  37  37   5     0       0.389     0.000   0.000   7.000   0.000
 H6   C8 #8      C9 #9      H7        5  37  37   5     0       0.077     0.000   0.000   7.000   0.000
 H7   C9 #9      C10 #10    H8        5  37  37   5     0       0.160     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.8135


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     9.787    16.313    32.556   -16.243    -8.286     1.760

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C1 #1       3.914   -0.061    0.119   -0.180    1.411  4.095  0.067 
 C5 #5      C3 #3       3.375    0.201    0.654   -0.453    0.818  4.075  0.067 
 C6 #6      C1 #1       4.530   -0.051    0.018   -0.069   -8.602  4.095  0.067 
 C6 #6      C2 #2       3.108    1.227    2.168   -0.941    2.839  4.193  0.068 
 C6 #6      C3 #3       3.431    0.136    0.543   -0.407   -5.665  4.075  0.067 
 C7 #7      C2 #2       4.480   -0.059    0.029   -0.088    2.639  4.193  0.068 
 C7 #7      C3 #3       4.701   -0.042    0.010   -0.052   -4.151  4.075  0.067 
 C7 #7      C4 #4       3.791   -0.023    0.239   -0.262    1.434  4.193  0.068 
 C8 #8      C4 #4       4.277   -0.067    0.053   -0.119    1.697  4.193  0.068 
 C8 #8      C5 #5       2.809    3.766    5.559   -1.793   -0.371  4.193  0.068 
 C9 #9      C4 #4       3.762   -0.013    0.262   -0.275    1.445  4.193  0.068 
 C9 #9      C6 #6       2.788    4.058    5.939   -1.882    1.975  4.193  0.068 
 C10 #10    C2 #2       3.676    0.026    0.346   -0.320    2.406  4.193  0.068 
 C10 #10    C3 #3       4.639   -0.045    0.012   -0.057   -4.206  4.075  0.067 
 C10 #10    C7 #7       2.785    4.094    5.987   -1.893    1.977  4.193  0.068 
 O1 #11     C4 #4       3.378    0.071    0.409   -0.339    4.368  3.936  0.063 
 O1 #11     C5 #5       4.469   -0.042    0.012   -0.054   -0.851  3.936  0.063 
 O2 #12     C3 #3       3.224    0.068    0.422   -0.354  -17.165  3.747  0.067 
 O2 #12     C4 #4       3.251    0.175    0.584   -0.408    6.339  3.916  0.061 
 H1 #13     C1 #1       2.783    0.320    0.629   -0.308    0.000  3.633  0.027 
 H1 #13     C4 #4       3.193    0.050    0.201   -0.151    0.000  3.793  0.025 
 H1 #13     C5 #5       3.654   -0.023    0.039   -0.063    0.000  3.793  0.025 
 H1 #13     C6 #6       3.311    0.013    0.132   -0.119    0.000  3.793  0.025 
 H2 #14     C1 #1       2.787    0.315    0.621   -0.306    0.000  3.633  0.027 
 H2 #14     C4 #4       3.176    0.058    0.214   -0.156    0.000  3.793  0.025 
 H2 #14     C5 #5       3.627   -0.023    0.043   -0.066    0.000  3.793  0.025 
 H2 #14     C6 #6       3.638   -0.023    0.042   -0.065    0.000  3.793  0.025 
 H3 #15     C1 #1       2.842    0.235    0.504   -0.270   10.216  3.633  0.027 
 H3 #15     C3 #3       3.552   -0.028    0.033   -0.061    4.106  3.599  0.028 
 H3 #15     C6 #6       3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H3 #15     C9 #9       4.065   -0.021    0.010   -0.031   -1.816  3.793  0.025 
 H3 #15     C10 #10     2.694    0.741    1.189   -0.448   -2.042  3.793  0.025 
 H3 #15     O2 #12      3.120   -0.032    0.068   -0.100   -8.958  3.280  0.036 
 H4 #16     C2 #2       2.922    0.264    0.531   -0.267   -4.022  3.793  0.025 
 H4 #16     C3 #3       2.898    0.149    0.378   -0.229    6.689  3.599  0.028 
 H4 #16     C4 #4       2.765    0.547    0.927   -0.380   -1.956  3.793  0.025 
 H4 #16     C8 #8       3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H4 #16     C9 #9       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H4 #16     C10 #10     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H4 #16     H1 #13      2.483    0.052    0.190   -0.138    0.000  2.970  0.022 
 H5 #17     C5 #5       3.413   -0.006    0.092   -0.098    0.306  3.793  0.025 
 H5 #17     C9 #9       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #17     C10 #10     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H5 #17     H4 #16      2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H6 #18     C5 #5       3.896   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H6 #18     C6 #6       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H6 #18     C10 #10     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #18     H5 #17      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H7 #19     C5 #5       3.414   -0.006    0.091   -0.098    0.306  3.793  0.025 
 H7 #19     C6 #6       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H7 #19     C7 #7       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H7 #19     H6 #18      2.481    0.054    0.192   -0.139    2.214  2.970  0.022 
 H8 #20     C2 #2       3.917   -0.024    0.016   -0.040   -3.014  3.793  0.025 
 H8 #20     C4 #4       2.684    0.772    1.231   -0.459   -2.014  3.793  0.025 
 H8 #20     C6 #6       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #20     C7 #7       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H8 #20     C8 #8       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H8 #20     H3 #15      2.512    0.039    0.167   -0.128    2.916  2.970  0.022 
 H8 #20     H7 #19      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIXRID

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           4
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N2 #2        66    N3 #3         9    S1 #4        15
 O1 #5         7    C1 #6        63    C2 #7         3    C3 #8         3
 C4 #9        64    C5 #10       63    C6 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N2 #2       N5B    N3 #3       N=C    S1 #4       S   
 O1 #5       O=CR   C1 #6       C5A    C2 #7       C=N    C3 #8       C=OR
 C4 #9       C5B    C5 #10      C5A    C6 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.048    N2 #2     -0.565    N3 #3     -0.520    S1 #4      0.015
 O1 #5     -0.570    C1 #6      0.037    C2 #7      0.390    C3 #8      0.655
 C4 #9      0.282    C5 #10    -0.237    C6 #11     0.256    H1 #12     0.150
 H2 #13     0.060    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    S1 #4      0.000
 O1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     37.57932
 
 Bond Stretching          0.24239
 Angle Bending           11.13662
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.41862
 Bond Torsion
     Rotatable Bonds     -0.33900
     Ring Bonds          -0.41200
     Total Torsion       -0.75100
 Nonbonded
     vdW Repulsion       21.37718
     vdW Attraction     -12.90926
     Net vdW              8.46792
 Electrostatic           18.06477
 
     RMS gradient =  3.40E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #6         39   63     0      1.367    1.364    0.003     0.005     6.301
 N1 #1      C5 #10        39   63     0      1.369    1.364    0.005     0.011     6.301
 N1 #1      C6 #11        39    1     0      1.442    1.445   -0.003     0.004     6.114
 N2 #2      C1 #6         66   63     0      1.316    1.313    0.003     0.005     8.326
 N2 #2      C4 #9         66   64     0      1.367    1.369   -0.002     0.001     4.456
 N3 #3      S1 #4          9   15     0      1.676    1.671    0.005     0.006     3.791
 N3 #3      C2 #7          9    3     0      1.298    1.290    0.008     0.048    10.077
 S1 #4      C4 #9         15   64     0      1.740    1.747   -0.007     0.014     3.548
 O1 #5      C3 #8          7    3     0      1.224    1.222    0.002     0.004    12.950
 C1 #6      H1 #12        63    5     0      1.083    1.080    0.003     0.004     5.531
 C2 #7      C3 #8          3    3     1      1.507    1.489    0.018     0.099     4.418
 C2 #7      H2 #13         3    5     0      1.102    1.101    0.001     0.000     4.650
 C3 #8      C5 #10         3   63     1      1.420    1.423   -0.003     0.004     5.468
 C4 #9      C5 #10        64   63     0      1.369    1.377   -0.008     0.037     7.118
 C6 #11     H3 #14         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     H4 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     H5 #16         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.2424


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    63   39   63    0     107.341    109.599     -2.258      0.131      1.152
 C1   N1 #1      C6    63   39    1    0     125.879    123.380      2.499      0.115      0.854
 C5   N1 #1      C6    63   39    1    0     126.780    123.380      3.400      0.211      0.854
 C1   N2 #2      C4    63   66   64    0     104.998    103.779      1.219      0.039      1.206
 S1   N3 #3      C2    15    9    3    0     123.668    110.780     12.888      4.192      1.265
 N3   S1 #4      C4     9   15   64    0     103.574     97.105      6.469      1.318      1.504
 N1   C1 #6      N2    39   63   66    0     111.461    110.865      0.596      0.008      1.012
 N1   C1 #6      H1    39   63    5    0     123.116    121.127      1.989      0.053      0.617
 N2   C1 #6      H1    66   63    5    0     125.423    125.134      0.289      0.001      0.643
 N3   C2 #7      C3     9    3    3    1     128.238    115.704     12.534      3.300      1.050
 N3   C2 #7      H2     9    3    5    0     118.321    119.491     -1.170      0.019      0.623
 C3   C2 #7      H2     3    3    5    1     113.440    113.762     -0.322      0.002      0.943
 O1   C3 #8      C2     7    3    3    1     118.471    117.024      1.447      0.042      0.919
 O1   C3 #8      C5     7    3   63    1     125.981    126.456     -0.475      0.005      1.036
 C2   C3 #8      C5     3    3   63    2     115.548    112.685      2.863      0.173      0.981
 N2   C4 #9      S1    66   64   15    0     124.966    121.826      3.140      0.209      0.990
 N2   C4 #9      C5    66   64   63    0     111.287    111.621     -0.334      0.003      1.038
 S1   C4 #9      C5    15   64   63    0     123.747    124.581     -0.834      0.013      0.870
 N1   C5 #10     C3    39   63    3    1     129.863    125.395      4.468      0.382      0.900
 N1   C5 #10     C4    39   63   64    0     104.913    107.255     -2.342      0.099      0.813
 C3   C5 #10     C4     3   63   64    1     125.224    130.065     -4.841      0.407      0.766
 N1   C6 #11     H3    39    1    5    0     109.496    106.299      3.197      0.178      0.811
 N1   C6 #11     H4    39    1    5    0     108.547    106.299      2.248      0.088      0.811
 N1   C6 #11     H5    39    1    5    0     108.547    106.299      2.248      0.088      0.811
 H3   C6 #11     H4     5    1    5    0     109.690    108.836      0.854      0.008      0.516
 H3   C6 #11     H5     5    1    5    0     109.691    108.836      0.855      0.008      0.516
 H4   C6 #11     H5     5    1    5    0     110.840    108.836      2.004      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.1366


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    63   39   63    0     107.341     -2.258      0.003     -0.009      0.469
 C5   N1 #1      C1    63   39   63    0     107.341     -2.258      0.005     -0.013      0.469
 C1   N1 #1      C6    63   39    1    0     125.879      2.499      0.003      0.011      0.500
 C6   N1 #1      C1     1   39   63    0     125.879      2.499     -0.003     -0.006      0.313
 C5   N1 #1      C6    63   39    1    0     126.780      3.400      0.005      0.021      0.500
 C6   N1 #1      C5     1   39   63    0     126.780      3.400     -0.003     -0.008      0.313
 C1   N2 #2      C4    63   66   64    0     104.998      1.219      0.003      0.002      0.213
 C4   N2 #2      C1    64   66   63    0     104.998      1.219     -0.002      0.001     -0.173
 S1   N3 #3      C2    15    9    3    0     123.668     12.888      0.005      0.076      0.500
 C2   N3 #3      S1     3    9   15    0     123.668     12.888      0.008      0.079      0.300
 N3   S1 #4      C4     9   15   64    0     103.574      6.469      0.005      0.023      0.300
 C4   S1 #4      N3    64   15    9    0     103.574      6.469     -0.007     -0.036      0.300
 N1   C1 #6      N2    39   63   66    0     111.461      0.596      0.003      0.002      0.436
 N2   C1 #6      N1    66   63   39    0     111.461      0.596      0.003      0.002      0.525
 N1   C1 #6      H1    39   63    5    0     123.116      1.989      0.003      0.011      0.654
 H1   C1 #6      N1     5   63   39    0     123.116      1.989      0.003      0.000      0.009
 N2   C1 #6      H1    66   63    5    0     125.423      0.289      0.003      0.001      0.464
 H1   C1 #6      N2     5   63   66    0     125.423      0.289      0.003      0.000      0.110
 N3   C2 #7      C3     9    3    3    1     128.238     12.534      0.008      0.077      0.300
 C3   C2 #7      N3     3    3    9    1     128.238     12.534      0.018      0.170      0.300
 N3   C2 #7      H2     9    3    5    0     118.321     -1.170      0.008     -0.016      0.669
 H2   C2 #7      N3     5    3    9    0     118.321     -1.170      0.001      0.000      0.037
 C3   C2 #7      H2     3    3    5    1     113.440     -0.322      0.018     -0.004      0.251
 H2   C2 #7      C3     5    3    3    1     113.440     -0.322      0.001      0.000      0.133
 O1   C3 #8      C2     7    3    3    1     118.471      1.447      0.002      0.006      0.866
 C2   C3 #8      O1     3    3    7    1     118.471      1.447      0.018     -0.006     -0.093
 O1   C3 #8      C5     7    3   63    2     125.981     -0.475      0.002     -0.001      0.300
 C5   C3 #8      O1    63    3    7    2     125.981     -0.475     -0.003      0.001      0.300
 C2   C3 #8      C5     3    3   63    3     115.548      2.863      0.018      0.039      0.300
 C5   C3 #8      C2    63    3    3    3     115.548      2.863     -0.003     -0.007      0.300
 N2   C4 #9      S1    66   64   15    0     124.966      3.140     -0.002     -0.005      0.300
 S1   C4 #9      N2    15   64   66    0     124.966      3.140     -0.007     -0.029      0.500
 N2   C4 #9      C5    66   64   63    0     111.287     -0.334     -0.002      0.000      0.078
 C5   C4 #9      N2    63   64   66    0     111.287     -0.334     -0.008      0.001      0.171
 S1   C4 #9      C5    15   64   63    0     123.747     -0.834     -0.007      0.008      0.500
 C5   C4 #9      S1    63   64   15    0     123.747     -0.834     -0.008      0.005      0.300
 N1   C5 #10     C3    39   63    3    1     129.863      4.468      0.005      0.016      0.300
 C3   C5 #10     N1     3   63   39    1     129.863      4.468     -0.003     -0.010      0.300
 N1   C5 #10     C4    39   63   64    0     104.913     -2.342      0.005     -0.012      0.422
 C4   C5 #10     N1    64   63   39    0     104.913     -2.342     -0.008      0.020      0.409
 C3   C5 #10     C4     3   63   64    1     125.224     -4.841     -0.003      0.011      0.300
 C4   C5 #10     C3    64   63    3    1     125.224     -4.841     -0.008      0.031      0.300
 N1   C6 #11     H3    39    1    5    0     109.496      3.197     -0.003     -0.015      0.607
 H3   C6 #11     N1     5    1   39    0     109.496      3.197      0.000      0.000      0.092
 N1   C6 #11     H4    39    1    5    0     108.547      2.248     -0.003     -0.010      0.607
 H4   C6 #11     N1     5    1   39    0     108.547      2.248      0.000      0.000      0.092
 N1   C6 #11     H5    39    1    5    0     108.547      2.248     -0.003     -0.010      0.607
 H5   C6 #11     N1     5    1   39    0     108.547      2.248      0.000      0.000      0.092
 H3   C6 #11     H4     5    1    5    0     109.690      0.854      0.000      0.000      0.115
 H4   C6 #11     H3     5    1    5    0     109.690      0.854      0.000      0.000      0.115
 H3   C6 #11     H5     5    1    5    0     109.691      0.855      0.000      0.000      0.115
 H5   C6 #11     H3     5    1    5    0     109.691      0.855      0.000      0.000      0.115
 H4   C6 #11     H5     5    1    5    0     110.840      2.004      0.000      0.000      0.115
 H5   C6 #11     H4     5    1    5    0     110.840      2.004      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4186


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C5   C6 #11        63 39 63  1         0.000       0.000      0.012
 C1   N1   C6   C5 #10        63 39  1 63         0.000       0.000      0.012
 C5   N1   C6   C1 #6         63 39  1 63         0.000       0.000      0.012
 N1   C1   N2   H1 #12        39 63 66  5         0.000       0.000      0.068
 N1   C1   H1   N2 #2         39 63  5 66         0.000       0.000      0.068
 N2   C1   H1   N1 #1         66 63  5 39         0.000       0.000      0.068
 N3   C2   C3   H2 #13         9  3  3  5         0.000       0.000      0.130
 N3   C2   H2   C3 #8          9  3  5  3         0.000       0.000      0.130
 C3   C2   H2   N3 #3          3  3  5  9         0.000       0.000      0.130
 O1   C3   C2   C5 #10         7  3  3 63         0.000       0.000      0.130
 O1   C3   C5   C2 #7          7  3 63  3         0.000       0.000      0.130
 C2   C3   C5   O1 #5          3  3 63  7         0.000       0.000      0.130
 N2   C4   S1   C5 #10        66 64 15 63         0.000       0.000      0.040
 N2   C4   C5   S1 #4         66 64 63 15         0.000       0.000      0.040
 S1   C4   C5   N2 #2         15 64 63 66         0.000       0.000      0.040
 N1   C5   C3   C4 #9         39 63  3 64         0.000       0.000      0.050
 N1   C5   C4   C3 #8         39 63 64  3         0.000       0.000      0.050
 C3   C5   C4   N1 #1          3 63 64 39         0.000       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #6      N2 #2      C4       39  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C5 #10     C3 #8      O1       39  63   3   7     1       0.000     0.000   0.000   2.500   0.000
 N1   C5 #10     C3 #8      C2       39  63   3   3     1     180.000     0.000   0.000   2.500   0.000
 N1   C5 #10     C4 #9      N2       39  63  64  66     0       0.000     0.000   0.000   7.000   0.000
 N1   C5 #10     C4 #9      S1       39  63  64  15     0     180.000     0.000   0.000   7.000   0.000
 N2   C1 #6      N1 #1      C5       66  63  39  63     0       0.000     0.000   0.000   4.000   0.000
 N2   C1 #6      N1 #1      C6       66  63  39   1     0    -180.000     0.000   0.000   4.000   0.000
 N2   C4 #9      S1 #4      N3       66  64  15   9     0     180.000     0.000   0.000   1.423   0.000
 N2   C4 #9      C5 #10     C3       66  64  63   3     0    -180.000     0.000   0.000   7.000   0.000
 N3   S1 #4      C4 #9      C5        9  15  64  63     0       0.000     0.000   0.000   1.423   0.000
 N3   C2 #7      C3 #8      O1        9   3   3   7     1    -180.000     0.000   0.000   0.600   0.000
 N3   C2 #7      C3 #8      C5        9   3   3  63     1       0.001     0.000   0.000   0.600   0.000
 S1   N3 #3      C2 #7      C3       15   9   3   3     0      -0.001     0.000   0.000  16.000   0.000
 S1   N3 #3      C2 #7      H2       15   9   3   5     0    -180.000     0.000   0.000  16.000   0.000
 S1   C4 #9      N2 #2      C1       15  64  66  63     0    -180.000     0.000   0.000   7.000   0.000
 S1   C4 #9      C5 #10     C3       15  64  63   3     0       0.000     0.000   0.000   7.000   0.000
 O1   C3 #8      C2 #7      H2        7   3   3   5     1      -0.001    -0.412   0.000   0.177  -0.412
 O1   C3 #8      C5 #10     C4        7   3  63  64     1    -179.999     0.000   0.000   2.500   0.000
 C1   N1 #1      C5 #10     C3       63  39  63   3     0    -180.000     0.000   0.000   4.000   0.000
 C1   N1 #1      C5 #10     C4       63  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 C1   N1 #1      C6 #11     H3       63  39   1   5     0       0.001    -0.113   0.000   0.000  -0.113
 C1   N1 #1      C6 #11     H4       63  39   1   5     0     119.722    -0.113   0.000   0.000  -0.113
 C1   N1 #1      C6 #11     H5       63  39   1   5     0    -119.722    -0.113   0.000   0.000  -0.113
 C1   N2 #2      C4 #9      C5       63  66  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   N3 #3      S1 #4      C4        3   9  15  64     0       0.000     0.000   0.000   1.423   0.000
 C2   C3 #8      C5 #10     C4        3   3  63  64     1       0.000     0.000   0.000   2.500   0.000
 C3   C5 #10     N1 #1      C6        3  63  39   1     0       0.000     0.000   0.000   4.000   0.000
 C4   N2 #2      C1 #6      H1       64  66  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C4   C5 #10     N1 #1      C6       64  63  39   1     0     180.000     0.000   0.000   4.000   0.000
 C5   N1 #1      C1 #6      H1       63  39  63   5     0     180.000     0.000   0.000   4.000   0.000
 C5   N1 #1      C6 #11     H3       63  39   1   5     0    -180.000     0.000   0.000   0.000  -0.113
 C5   N1 #1      C6 #11     H4       63  39   1   5     0     -60.278     0.000   0.000   0.000  -0.113
 C5   N1 #1      C6 #11     H5       63  39   1   5     0      60.278     0.000   0.000   0.000  -0.113
 C5   C3 #8      C2 #7      H2       63   3   3   5     1     180.000     0.000   0.000   0.600   0.000
 C6   N1 #1      C1 #6      H1        1  39  63   5     0       0.000     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.7510


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    26.194     8.468    21.377   -12.909    18.065    -0.339

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #3      N1 #1       4.291   -0.055    0.020   -0.075   -1.893  3.892  0.071 
 N3 #3      N2 #2       4.008   -0.060    0.026   -0.086   18.042  3.709  0.071 
 S1 #4      N1 #1       3.859   -0.078    0.383   -0.461    0.045  4.198  0.133 
 O1 #5      N1 #1       3.017    0.414    0.998   -0.584   -2.203  3.776  0.068 
 O1 #5      N3 #3       3.573   -0.071    0.096   -0.166   20.375  3.655  0.072 
 O1 #5      S1 #4       4.386   -0.093    0.039   -0.131   -0.640  4.040  0.113 
 C1 #6      S1 #4       3.819   -0.006    0.560   -0.567    0.035  4.286  0.134 
 C1 #6      O1 #5       4.305   -0.048    0.018   -0.065   -1.587  3.916  0.061 
 C2 #7      N1 #1       3.807   -0.064    0.124   -0.188    1.199  3.984  0.070 
 C2 #7      N2 #2       4.225   -0.051    0.018   -0.069  -17.126  3.823  0.067 
 C2 #7      C1 #6       4.614   -0.047    0.014   -0.061    1.014  4.095  0.067 
 C3 #8      N2 #2       3.623   -0.058    0.131   -0.189  -25.107  3.823  0.067 
 C3 #8      S1 #4       3.167    1.865    3.471   -1.606    0.761  4.198  0.129 
 C3 #8      C1 #6       3.599    0.020    0.331   -0.310    1.632  4.095  0.067 
 C4 #9      O1 #5       3.608   -0.038    0.170   -0.208  -10.950  3.916  0.061 
 C4 #9      C2 #7       2.869    2.341    3.672   -1.331    9.389  4.095  0.067 
 C5 #10     N3 #3       2.935    1.432    2.440   -1.008   10.267  4.015  0.066 
 C6 #11     N2 #2       3.603   -0.059    0.130   -0.189   -9.850  3.795  0.067 
 C6 #11     O1 #5       3.056    0.277    0.776   -0.500  -15.575  3.747  0.067 
 C6 #11     C3 #8       3.143    0.463    1.070   -0.608   13.058  3.961  0.068 
 C6 #11     C4 #9       3.580    0.021    0.330   -0.309    4.949  4.075  0.067 
 H1 #12     C4 #9       3.183    0.055    0.208   -0.154    3.261  3.793  0.025 
 H1 #12     C5 #10      3.241    0.032    0.169   -0.137   -2.686  3.793  0.025 
 H1 #12     C6 #11      2.816    0.239    0.515   -0.275    3.331  3.599  0.028 
 H2 #13     S1 #4       3.627   -0.028    0.122   -0.150    0.061  3.929  0.044 
 H2 #13     O1 #5       2.530    0.383    0.773   -0.389   -3.302  3.280  0.036 
 H2 #13     C4 #9       3.966   -0.023    0.014   -0.037    1.400  3.793  0.025 
 H2 #13     C5 #10      3.435   -0.009    0.085   -0.094   -1.015  3.793  0.025 
 H3 #14     C1 #6       2.609    1.045    1.594   -0.549    0.000  3.793  0.025 
 H3 #14     C5 #10      3.380   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H3 #14     H1 #12      2.472    0.058    0.200   -0.142    0.000  2.970  0.022 
 H4 #15     O1 #5       2.840    0.029    0.214   -0.185    0.000  3.280  0.036 
 H4 #15     C1 #6       3.186    0.053    0.206   -0.153    0.000  3.793  0.025 
 H4 #15     C3 #8       3.142    0.023    0.164   -0.141    0.000  3.633  0.027 
 H4 #15     C4 #9       3.983   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H4 #15     C5 #10      2.821    0.427    0.761   -0.334    0.000  3.793  0.025 
 H5 #16     O1 #5       2.840    0.029    0.214   -0.185    0.000  3.280  0.036 
 H5 #16     C1 #6       3.186    0.053    0.206   -0.153    0.000  3.793  0.025 
 H5 #16     C3 #8       3.142    0.023    0.164   -0.141    0.000  3.633  0.027 
 H5 #16     C4 #9       3.983   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H5 #16     C5 #10      2.821    0.427    0.761   -0.334    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIXXOP

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    S2 #2        17    F1 #3        11    F2 #4        11
 C1 #5        20    N1 #6         8    O1 #7         7    O2 #8         7
 C2 #9         1    H1 #10        5    H2 #11        5    H3 #12        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    S2 #2       S=O    F1 #3       F      F2 #4       F   
 C1 #5       CR4R   N1 #6       NR     O1 #7       O=S    O2 #8       O=S 
 C2 #9       CR     H1 #10      HC     H2 #11      HC     H3 #12      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.390    S2 #2      0.390    F1 #3     -0.298    F2 #4     -0.298
 C1 #5      0.940    N1 #6     -0.394    O1 #7     -0.500    O2 #8     -0.500
 C2 #9      0.270    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    F1 #3      0.000    F2 #4      0.000
 C1 #5      0.000    N1 #6      0.000    O1 #7      0.000    O2 #8      0.000
 C2 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.43194
 
 Bond Stretching          0.05726
 Angle Bending            3.40719
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.06682
 Bond Torsion
     Rotatable Bonds     -0.75677
     Ring Bonds           5.45345
     Total Torsion        4.69668
 Nonbonded
     vdW Repulsion        6.30435
     vdW Attraction      -5.08018
     Net vdW              1.22417
 Electrostatic           43.11347
 
     RMS gradient =  2.48E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #5         17   20     0      1.864    1.865   -0.001     0.000     2.397
 S1 #1      N1 #6         17    8     0      1.672    1.663    0.009     0.021     3.901
 S1 #1      O1 #7         17    7     0      1.500    1.500    0.000     0.000     8.770
 S2 #2      C1 #5         17   20     0      1.864    1.865   -0.001     0.000     2.397
 S2 #2      N1 #6         17    8     0      1.672    1.663    0.009     0.021     3.901
 S2 #2      O2 #8         17    7     0      1.500    1.500    0.000     0.000     8.770
 F1 #3      C1 #5         11   20     0      1.344    1.348   -0.004     0.007     6.339
 F2 #4      C1 #5         11   20     0      1.348    1.348    0.000     0.000     6.339
 N1 #6      C2 #9          8    1     0      1.452    1.451    0.001     0.001     5.084
 C2 #9      H1 #10         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #9      H2 #11         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #9      H3 #12         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.0573


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      N1    20   17    8    4      77.626     78.354     -0.728      0.022      1.891
 C1   S1 #1      O1    20   17    7    0     108.418    104.737      3.681      0.417      1.442
 N1   S1 #1      O1     8   17    7    0     113.189    113.808     -0.619      0.012      1.438
 C1   S2 #2      N1    20   17    8    4      77.626     78.354     -0.728      0.022      1.891
 C1   S2 #2      O2    20   17    7    0     108.418    104.737      3.681      0.417      1.442
 N1   S2 #2      O2     8   17    7    0     113.189    113.808     -0.619      0.012      1.438
 S1   C1 #5      S2    17   20   17    4      92.683     94.977     -2.294      0.153      1.309
 S1   C1 #5      F1    17   20   11    0     114.461    109.460      5.001      0.646      1.221
 S1   C1 #5      F2    17   20   11    0     112.001    109.460      2.541      0.170      1.221
 S2   C1 #5      F1    17   20   11    0     114.460    109.460      5.000      0.646      1.221
 S2   C1 #5      F2    17   20   11    0     112.000    109.460      2.540      0.170      1.221
 F1   C1 #5      F2    11   20   11    0     110.283    108.020      2.263      0.166      1.504
 S1   N1 #6      S2    17    8   17    4     107.560    110.056     -2.496      0.167      1.198
 S1   N1 #6      C2    17    8    1    0     120.005    117.478      2.527      0.151      1.096
 S2   N1 #6      C2    17    8    1    0     120.005    117.478      2.527      0.151      1.096
 N1   C2 #9      H1     8    1    5    0     110.883    110.297      0.586      0.005      0.653
 N1   C2 #9      H2     8    1    5    0     110.883    110.297      0.586      0.005      0.653
 N1   C2 #9      H3     8    1    5    0     111.556    110.297      1.259      0.022      0.653
 H1   C2 #9      H2     5    1    5    0     106.844    108.836     -1.992      0.046      0.516
 H1   C2 #9      H3     5    1    5    0     108.251    108.836     -0.585      0.004      0.516
 H2   C2 #9      H3     5    1    5    0     108.251    108.836     -0.585      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.4072


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      N1    20   17    8    4      77.626     -0.728     -0.001      0.001      0.300
 N1   S1 #1      C1     8   17   20    4      77.626     -0.728      0.009     -0.005      0.300
 C1   S1 #1      O1    20   17    7    0     108.418      3.681     -0.001     -0.003      0.300
 O1   S1 #1      C1     7   17   20    0     108.418      3.681      0.000     -0.001      0.300
 N1   S1 #1      O1     8   17    7    0     113.189     -0.619      0.009     -0.004      0.300
 O1   S1 #1      N1     7   17    8    0     113.189     -0.619      0.000      0.000      0.300
 C1   S2 #2      N1    20   17    8    4      77.626     -0.728     -0.001      0.001      0.300
 N1   S2 #2      C1     8   17   20    4      77.626     -0.728      0.009     -0.005      0.300
 C1   S2 #2      O2    20   17    7    0     108.418      3.681     -0.001     -0.003      0.300
 O2   S2 #2      C1     7   17   20    0     108.418      3.681      0.000     -0.001      0.300
 N1   S2 #2      O2     8   17    7    0     113.189     -0.619      0.009     -0.004      0.300
 O2   S2 #2      N1     7   17    8    0     113.189     -0.619      0.000      0.000      0.300
 S1   C1 #5      S2    17   20   17    4      92.683     -2.294     -0.001      0.003      0.500
 S2   C1 #5      S1    17   20   17    4      92.683     -2.294     -0.001      0.003      0.500
 S1   C1 #5      F1    17   20   11    0     114.461      5.001     -0.001     -0.006      0.500
 F1   C1 #5      S1    11   20   17    0     114.461      5.001     -0.004     -0.015      0.300
 S1   C1 #5      F2    17   20   11    0     112.001      2.541     -0.001     -0.003      0.500
 F2   C1 #5      S1    11   20   17    0     112.001      2.541      0.000      0.000      0.300
 S2   C1 #5      F1    17   20   11    0     114.460      5.000     -0.001     -0.006      0.500
 F1   C1 #5      S2    11   20   17    0     114.460      5.000     -0.004     -0.015      0.300
 S2   C1 #5      F2    17   20   11    0     112.000      2.540     -0.001     -0.003      0.500
 F2   C1 #5      S2    11   20   17    0     112.000      2.540      0.000      0.000      0.300
 F1   C1 #5      F2    11   20   11    0     110.283      2.263     -0.004     -0.007      0.300
 F2   C1 #5      F1    11   20   11    0     110.283      2.263      0.000      0.000      0.300
 S1   N1 #6      S2    17    8   17    4     107.560     -2.496      0.009     -0.027      0.500
 S2   N1 #6      S1    17    8   17    4     107.560     -2.496      0.009     -0.027      0.500
 S1   N1 #6      C2    17    8    1    0     120.005      2.527      0.009      0.027      0.500
 C2   N1 #6      S1     1    8   17    0     120.005      2.527      0.001      0.003      0.300
 S2   N1 #6      C2    17    8    1    0     120.005      2.527      0.009      0.027      0.500
 C2   N1 #6      S2     1    8   17    0     120.005      2.527      0.001      0.003      0.300
 N1   C2 #9      H1     8    1    5    0     110.883      0.586      0.001      0.001      0.358
 H1   C2 #9      N1     5    1    8    0     110.883      0.586      0.003      0.000      0.027
 N1   C2 #9      H2     8    1    5    0     110.883      0.586      0.001      0.001      0.358
 H2   C2 #9      N1     5    1    8    0     110.883      0.586      0.003      0.000      0.027
 N1   C2 #9      H3     8    1    5    0     111.556      1.259      0.001      0.002      0.358
 H3   C2 #9      N1     5    1    8    0     111.556      1.259      0.003      0.000      0.027
 H1   C2 #9      H2     5    1    5    0     106.844     -1.992      0.003     -0.002      0.115
 H2   C2 #9      H1     5    1    5    0     106.844     -1.992      0.003     -0.002      0.115
 H1   C2 #9      H3     5    1    5    0     108.251     -0.585      0.003      0.000      0.115
 H3   C2 #9      H1     5    1    5    0     108.251     -0.585      0.003      0.000      0.115
 H2   C2 #9      H3     5    1    5    0     108.251     -0.585      0.003      0.000      0.115
 H3   C2 #9      H2     5    1    5    0     108.251     -0.585      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0668


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   S1   N1   O1 #7         20 17  8  7       -62.637       0.000      0.000
 C1   S1   O1   N1 #6         20 17  7  8        66.109       0.000      0.000
 N1   S1   O1   C1 #5          8 17  7 20       -70.687       0.000      0.000
 C1   S2   N1   O2 #8         20 17  8  7        62.637       0.000      0.000
 C1   S2   O2   N1 #6         20 17  7  8       -66.109       0.000      0.000
 N1   S2   O2   C1 #5          8 17  7 20        70.687       0.000      0.000
 S1   N1   S2   C2 #9         17  8 17  1        32.187       0.000      0.000
 S1   N1   C2   S2 #2         17  8  1 17       -35.907       0.000      0.000
 S2   N1   C2   S1 #1         17  8  1 17        35.907       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      S2 #2      N1       17  20  17   8     4     -14.877     0.000   0.000   0.000   0.000
 S1   C1 #5      S2 #2      O2       17  20  17   7     0    -125.476     0.000   0.000   0.000   0.000
 S1   N1 #6      S2 #2      C1       17   8  17  20     4      17.455     0.128   0.000   1.423   0.000
 S1   N1 #6      S2 #2      O2       17   8  17   7     0     122.401     1.014   0.000   1.423   0.000
 S1   N1 #6      C2 #9      H1       17   8   1   5     0    -170.575     0.022   0.000  -0.300   0.500
 S1   N1 #6      C2 #9      H2       17   8   1   5     0     -52.052    -0.165   0.000  -0.300   0.500
 S1   N1 #6      C2 #9      H3       17   8   1   5     0      68.686    -0.235   0.000  -0.300   0.500
 S2   C1 #5      S1 #1      N1       17  20  17   8     4      14.877     0.000   0.000   0.000   0.000
 S2   C1 #5      S1 #1      O1       17  20  17   7     0     125.476     0.000   0.000   0.000   0.000
 S2   N1 #6      S1 #1      C1       17   8  17  20     4     -17.455     0.128   0.000   1.423   0.000
 S2   N1 #6      S1 #1      O1       17   8  17   7     0    -122.401     1.014   0.000   1.423   0.000
 S2   N1 #6      C2 #9      H1       17   8   1   5     0      52.052    -0.165   0.000  -0.300   0.500
 S2   N1 #6      C2 #9      H2       17   8   1   5     0     170.575     0.022   0.000  -0.300   0.500
 S2   N1 #6      C2 #9      H3       17   8   1   5     0     -68.686    -0.235   0.000  -0.300   0.500
 F1   C1 #5      S1 #1      N1       11  20  17   8     0    -103.594     0.000   0.000   0.000   0.000
 F1   C1 #5      S1 #1      O1       11  20  17   7     0       7.006     0.000   0.000   0.000   0.000
 F1   C1 #5      S2 #2      N1       11  20  17   8     0     103.594     0.000   0.000   0.000   0.000
 F1   C1 #5      S2 #2      O2       11  20  17   7     0      -7.006     0.000   0.000   0.000   0.000
 F2   C1 #5      S1 #1      N1       11  20  17   8     0     129.927     0.000   0.000   0.000   0.000
 F2   C1 #5      S1 #1      O1       11  20  17   7     0    -119.474     0.000   0.000   0.000   0.000
 F2   C1 #5      S2 #2      N1       11  20  17   8     0    -129.927     0.000   0.000   0.000   0.000
 F2   C1 #5      S2 #2      O2       11  20  17   7     0     119.473     0.000   0.000   0.000   0.000
 C1   S1 #1      N1 #6      C2       20  17   8   1     0    -159.494     0.175   0.000   1.423   0.000
 C1   S2 #2      N1 #6      C2       20  17   8   1     0     159.494     0.175   0.000   1.423   0.000
 O1   S1 #1      N1 #6      C2        7  17   8   1     0      95.561     1.410   0.000   1.423   0.000
 O2   S2 #2      N1 #6      C2        7  17   8   1     0     -95.561     1.410   0.000   1.423   0.000

   TOTAL TORSION STRAIN ENERGY =     4.6967


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.581     1.224     6.304    -5.080    43.113    -0.757

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      F1 #3       3.059    0.136    0.472   -0.336    9.407  3.672  0.051 
 N1 #6      F2 #4       3.300   -0.012    0.193   -0.205    8.728  3.672  0.051 
 O1 #7      S2 #2       3.801   -0.110    0.198   -0.309  -12.611  3.959  0.118 
 O1 #7      F1 #3       2.906    0.011    0.321   -0.311   12.555  3.287  0.070 
 O1 #7      F2 #4       3.663   -0.051    0.017   -0.068    9.994  3.287  0.070 
 O2 #8      S1 #1       3.801   -0.110    0.198   -0.309  -12.611  3.959  0.118 
 O2 #8      F1 #3       2.906    0.011    0.321   -0.311   12.555  3.287  0.070 
 O2 #8      F2 #4       3.663   -0.051    0.017   -0.068    9.994  3.287  0.070 
 C2 #9      C1 #5       3.631   -0.042    0.188   -0.230   17.174  3.938  0.068 
 C2 #9      O1 #7       3.571   -0.060    0.122   -0.182   -9.286  3.747  0.067 
 C2 #9      O2 #8       3.571   -0.060    0.122   -0.182   -9.286  3.747  0.067 
 H1 #10     S1 #1       3.639   -0.041    0.094   -0.135    0.000  3.841  0.047 
 H1 #10     S2 #2       2.915    0.629    1.194   -0.565    0.000  3.841  0.047 
 H1 #10     O2 #8       3.385   -0.035    0.024   -0.059    0.000  3.280  0.036 
 H2 #11     S1 #1       2.915    0.629    1.194   -0.565    0.000  3.841  0.047 
 H2 #11     S2 #2       3.639   -0.041    0.094   -0.135    0.000  3.841  0.047 
 H2 #11     O1 #7       3.385   -0.035    0.024   -0.059    0.000  3.280  0.036 
 H3 #12     S1 #1       3.050    0.319    0.742   -0.422    0.000  3.841  0.047 
 H3 #12     S2 #2       3.050    0.319    0.742   -0.422    0.000  3.841  0.047 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VIYPAU

 RING  1 HAS   3 SUBRINGS
  SUBRING           3 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           3
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           4
 SUBRING  2 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    O1 #2         6    O2 #3         6    O3 #4         6
 O4 #5         6    O5 #6         7    O6 #7         6    C1 #8         1
 C2 #9         1    C3 #10        1    C4 #11        1    C5 #12        1
 C6 #13       20    C7 #14       20    C8 #15       20    C9 #16        3
 C10 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H4 #29        5    H13 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     O1 #2       OR     O2 #3       OR     O3 #4       OR  
 O4 #5       OR     O5 #6       O=CO   O6 #7       OC=O   C1 #8       CR  
 C2 #9       CR     C3 #10      CR     C4 #11      CR     C5 #12      CR  
 C6 #13      CR4R   C7 #14      CR4R   C8 #15      CR4R   C9 #16      COO 
 C10 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H4 #29      HC     H13 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.219    O1 #2     -0.560    O2 #3     -0.560    O3 #4     -0.538
 O4 #5     -0.516    O5 #6     -0.570    O6 #7     -0.430    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.560    C4 #11     0.560    C5 #12     0.280
 C6 #13     0.258    C7 #14     0.258    C8 #15     0.530    C9 #16     0.667
 C10 #17    0.280    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H4 #29     0.000    H13 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    O5 #6      0.000    O6 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H4 #29     0.000    H13 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     81.46682
 
 Bond Stretching          2.96766
 Angle Bending            9.22872
 Out-of-Plane Bending     0.00477
 Stretch-Bend            -1.24938
 Bond Torsion
     Rotatable Bonds      2.77803
     Ring Bonds          15.80649
     Total Torsion       18.58452
 Nonbonded
     vdW Repulsion       36.96308
     vdW Attraction     -27.52422
     Net vdW              9.43886
 Electrostatic           42.49166
 
     RMS gradient =  1.49E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C8 #15        13   20     0      1.956    1.920    0.036     0.241     2.767
 O1 #2      C3 #10         6    1     0      1.430    1.418    0.012     0.052     5.047
 O1 #2      C4 #11         6    1     0      1.415    1.418   -0.003     0.003     5.047
 O2 #3      C3 #10         6    1     0      1.436    1.418    0.018     0.117     5.047
 O2 #3      C5 #12         6    1     0      1.435    1.418    0.017     0.101     5.047
 O3 #4      C4 #11         6    1     0      1.436    1.418    0.018     0.111     5.047
 O3 #4      C6 #13         6   20     0      1.454    1.433    0.021     0.176     5.623
 O4 #5      C7 #14         6   20     0      1.453    1.433    0.020     0.149     5.623
 O4 #5      C8 #15         6   20     0      1.474    1.433    0.041     0.640     5.623
 O5 #6      C9 #16         7    3     0      1.232    1.222    0.010     0.087    12.950
 O6 #7      C9 #16         6    3     0      1.373    1.355    0.018     0.124     5.801
 O6 #7      C10 #17        6    1     0      1.429    1.418    0.011     0.041     5.047
 C1 #8      C3 #10         1    1     0      1.524    1.508    0.016     0.076     4.258
 C1 #8      H1 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #8      H2 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #8      H4 #29         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #9      C3 #10         1    1     0      1.524    1.508    0.016     0.077     4.258
 C2 #9      H3 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #9      H5 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #9      H13 #30        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #11     C5 #12         1    1     0      1.518    1.508    0.010     0.031     4.258
 C4 #11     H6 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #12     C7 #14         1   20     0      1.513    1.504    0.009     0.030     4.650
 C5 #12     H7 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #13     C7 #14        20   20     0      1.531    1.526    0.005     0.008     3.663
 C6 #13     C8 #15        20   20     0      1.554    1.526    0.028     0.189     3.663
 C6 #13     H8 #24        20    5     0      1.094    1.093    0.001     0.001     4.852
 C7 #14     H9 #25        20    5     0      1.094    1.093    0.001     0.000     4.852
 C8 #15     C9 #16        20    3     0      1.587    1.530    0.057     0.700     3.298
 C10 #17    H10 #26        1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #17    H11 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #17    H12 #28        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.9677


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C3   O1 #2      C4     1    6    1    0     105.732    106.926     -1.194      0.038      1.197
 C3   O2 #3      C5     1    6    1    0     105.300    106.926     -1.626      0.070      1.197
 C4   O3 #4      C6     1    6   20    0     108.455    112.833     -4.378      0.570      1.316
 C7   O4 #5      C8    20    6   20    4      89.913     89.100      0.813      0.019      1.339
 C9   O6 #7      C10    3    6    1    0     114.672    108.055      6.617      0.845      0.923
 C3   C1 #8      H1     1    1    5    0     111.283    110.549      0.734      0.007      0.636
 C3   C1 #8      H2     1    1    5    0     111.293    110.549      0.744      0.008      0.636
 C3   C1 #8      H4     1    1    5    0     110.697    110.549      0.148      0.000      0.636
 H1   C1 #8      H2     5    1    5    0     109.231    108.836      0.395      0.002      0.516
 H1   C1 #8      H4     5    1    5    0     106.997    108.836     -1.839      0.039      0.516
 H2   C1 #8      H4     5    1    5    0     107.160    108.836     -1.676      0.032      0.516
 C3   C2 #9      H3     1    1    5    0     111.342    110.549      0.793      0.009      0.636
 C3   C2 #9      H5     1    1    5    0     110.435    110.549     -0.114      0.000      0.636
 C3   C2 #9      H13    1    1    5    0     111.348    110.549      0.799      0.009      0.636
 H3   C2 #9      H5     5    1    5    0     107.146    108.836     -1.690      0.033      0.516
 H3   C2 #9      H13    5    1    5    0     109.238    108.836      0.402      0.002      0.516
 H5   C2 #9      H13    5    1    5    0     107.153    108.836     -1.683      0.032      0.516
 O1   C3 #10     O2     6    1    6    0     110.648    111.368     -0.720      0.013      1.156
 O1   C3 #10     C1     6    1    1    0     109.507    108.133      1.374      0.041      0.992
 O1   C3 #10     C2     6    1    1    0     108.332    108.133      0.199      0.001      0.992
 O2   C3 #10     C1     6    1    1    0     108.641    108.133      0.508      0.006      0.992
 O2   C3 #10     C2     6    1    1    0     108.698    108.133      0.565      0.007      0.992
 C1   C3 #10     C2     1    1    1    0     111.017    109.608      1.409      0.037      0.851
 O1   C4 #11     O3     6    1    6    0     111.179    111.368     -0.189      0.001      1.156
 O1   C4 #11     C5     6    1    1    0     105.007    108.133     -3.126      0.217      0.992
 O1   C4 #11     H6     6    1    5    0     111.511    108.577      2.934      0.144      0.781
 O3   C4 #11     C5     6    1    1    0     106.160    108.133     -1.973      0.086      0.992
 O3   C4 #11     H6     6    1    5    0     108.910    108.577      0.333      0.002      0.781
 C5   C4 #11     H6     1    1    5    0     113.936    110.549      3.387      0.156      0.636
 O2   C5 #12     C4     6    1    1    0     104.476    108.133     -3.657      0.298      0.992
 O2   C5 #12     C7     6    1   20    0     109.461    108.202      1.259      0.045      1.293
 O2   C5 #12     H7     6    1    5    0     108.344    108.577     -0.233      0.001      0.781
 C4   C5 #12     C7     1    1   20    0     105.873    108.659     -2.786      0.177      1.021
 C4   C5 #12     H7     1    1    5    0     113.759    110.549      3.210      0.140      0.636
 C7   C5 #12     H7    20    1    5    0     114.426    111.000      3.426      0.177      0.706
 O3   C6 #13     C7     6   20   20    0     109.091    116.117     -7.026      1.259      1.109
 O3   C6 #13     C8     6   20   20    0     120.141    116.117      4.024      0.383      1.109
 O3   C6 #13     H8     6   20    5    0     110.737    111.352     -0.615      0.007      0.818
 C7   C6 #13     C8    20   20   20    4      84.196     90.294     -6.098      0.977      1.149
 C7   C6 #13     H8    20   20    5    0     114.642    113.940      0.702      0.006      0.564
 C8   C6 #13     H8    20   20    5    0     115.337    113.940      1.397      0.024      0.564
 O4   C7 #14     C5     6   20    1    0     112.761    110.677      2.084      0.115      1.231
 O4   C7 #14     C6     6   20   20    4      91.593     93.413     -1.820      0.105      1.433
 O4   C7 #14     H9     6   20    5    0     111.573    111.352      0.221      0.001      0.818
 C5   C7 #14     C6     1   20   20    0     103.035    113.313    -10.278      1.246      0.502
 C5   C7 #14     H9     1   20    5    0     117.423    114.057      3.366      0.101      0.417
 C6   C7 #14     H9    20   20    5    0     117.473    113.940      3.533      0.151      0.564
 BR1  C8 #15     O4    13   20    6    0     111.920    114.868     -2.948      0.226      1.162
 BR1  C8 #15     C6    13   20   20    0     115.659    115.037      0.622      0.008      0.938
 BR1  C8 #15     C9    13   20    3    0     108.603    110.951     -2.348      0.124      1.008
 O4   C8 #15     C6     6   20   20    4      89.892     93.413     -3.521      0.399      1.433
 O4   C8 #15     C9     6   20    3    0     114.926    113.611      1.315      0.043      1.157
 C6   C8 #15     C9    20   20    3    0     115.017    118.273     -3.256      0.202      0.849
 O5   C9 #16     O6     7    3    6    0     122.182    124.425     -2.243      0.129      1.155
 O5   C9 #16     C8     7    3   20    0     125.791    129.492     -3.701      0.220      0.713
 O6   C9 #16     C8     6    3   20    0     112.021    113.581     -1.560      0.064      1.182
 O6   C10 #17    H10    6    1    5    0     108.022    108.577     -0.555      0.005      0.781
 O6   C10 #17    H11    6    1    5    0     110.426    108.577      1.849      0.058      0.781
 O6   C10 #17    H12    6    1    5    0     110.519    108.577      1.942      0.064      0.781
 H10  C10 #17    H11    5    1    5    0     108.467    108.836     -0.369      0.002      0.516
 H10  C10 #17    H12    5    1    5    0     108.450    108.836     -0.386      0.002      0.516
 H11  C10 #17    H12    5    1    5    0     110.866    108.836      2.030      0.046      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.2287


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C3   O1 #2      C4     1    6    1    0     105.732     -1.194      0.012     -0.011      0.309
 C4   O1 #2      C3     1    6    1    0     105.732     -1.194     -0.003      0.002      0.309
 C3   O2 #3      C5     1    6    1    0     105.300     -1.626      0.018     -0.023      0.309
 C5   O2 #3      C3     1    6    1    0     105.300     -1.626      0.017     -0.021      0.309
 C4   O3 #4      C6     1    6   20    0     108.455     -4.378      0.018     -0.059      0.300
 C6   O3 #4      C4    20    6    1    0     108.455     -4.378      0.021     -0.070      0.300
 C7   O4 #5      C8    20    6   20    4      89.913      0.813      0.020      0.030      0.739
 C8   O4 #5      C7    20    6   20    4      89.913      0.813      0.041      0.063      0.739
 C9   O6 #7      C10    3    6    1    0     114.672      6.617      0.018      0.073      0.252
 C10  O6 #7      C9     1    6    3    0     114.672      6.617      0.011     -0.027     -0.153
 C3   C1 #8      H1     1    1    5    0     111.283      0.734      0.016      0.007      0.227
 H1   C1 #8      C3     5    1    1    0     111.283      0.734      0.002      0.000      0.070
 C3   C1 #8      H2     1    1    5    0     111.293      0.744      0.016      0.007      0.227
 H2   C1 #8      C3     5    1    1    0     111.293      0.744      0.002      0.000      0.070
 C3   C1 #8      H4     1    1    5    0     110.697      0.148      0.016      0.001      0.227
 H4   C1 #8      C3     5    1    1    0     110.697      0.148      0.003      0.000      0.070
 H1   C1 #8      H2     5    1    5    0     109.231      0.395      0.002      0.000      0.115
 H2   C1 #8      H1     5    1    5    0     109.231      0.395      0.002      0.000      0.115
 H1   C1 #8      H4     5    1    5    0     106.997     -1.839      0.002     -0.001      0.115
 H4   C1 #8      H1     5    1    5    0     106.997     -1.839      0.003     -0.001      0.115
 H2   C1 #8      H4     5    1    5    0     107.160     -1.676      0.002     -0.001      0.115
 H4   C1 #8      H2     5    1    5    0     107.160     -1.676      0.003     -0.001      0.115
 C3   C2 #9      H3     1    1    5    0     111.342      0.793      0.016      0.007      0.227
 H3   C2 #9      C3     5    1    1    0     111.342      0.793      0.002      0.000      0.070
 C3   C2 #9      H5     1    1    5    0     110.435     -0.114      0.016     -0.001      0.227
 H5   C2 #9      C3     5    1    1    0     110.435     -0.114      0.003      0.000      0.070
 C3   C2 #9      H13    1    1    5    0     111.348      0.799      0.016      0.007      0.227
 H13  C2 #9      C3     5    1    1    0     111.348      0.799      0.002      0.000      0.070
 H3   C2 #9      H5     5    1    5    0     107.146     -1.690      0.002     -0.001      0.115
 H5   C2 #9      H3     5    1    5    0     107.146     -1.690      0.003     -0.002      0.115
 H3   C2 #9      H13    5    1    5    0     109.238      0.402      0.002      0.000      0.115
 H13  C2 #9      H3     5    1    5    0     109.238      0.402      0.002      0.000      0.115
 H5   C2 #9      H13    5    1    5    0     107.153     -1.683      0.003     -0.002      0.115
 H13  C2 #9      H5     5    1    5    0     107.153     -1.683      0.002     -0.001      0.115
 O1   C3 #10     O2     6    1    6    0     110.648     -0.720      0.012     -0.007      0.320
 O2   C3 #10     O1     6    1    6    0     110.648     -0.720      0.018     -0.011      0.320
 O1   C3 #10     C1     6    1    1    0     109.507      1.374      0.012      0.017      0.417
 C1   C3 #10     O1     1    1    6    0     109.507      1.374      0.016      0.010      0.173
 O1   C3 #10     C2     6    1    1    0     108.332      0.199      0.012      0.003      0.417
 C2   C3 #10     O1     1    1    6    0     108.332      0.199      0.016      0.001      0.173
 O2   C3 #10     C1     6    1    1    0     108.641      0.508      0.018      0.010      0.417
 C1   C3 #10     O2     1    1    6    0     108.641      0.508      0.016      0.004      0.173
 O2   C3 #10     C2     6    1    1    0     108.698      0.565      0.018      0.011      0.417
 C2   C3 #10     O2     1    1    6    0     108.698      0.565      0.016      0.004      0.173
 C1   C3 #10     C2     1    1    1    0     111.017      1.409      0.016      0.012      0.206
 C2   C3 #10     C1     1    1    1    0     111.017      1.409      0.016      0.012      0.206
 O1   C4 #11     O3     6    1    6    0     111.179     -0.189     -0.003      0.000      0.320
 O3   C4 #11     O1     6    1    6    0     111.179     -0.189      0.018     -0.003      0.320
 O1   C4 #11     C5     6    1    1    0     105.007     -3.126     -0.003      0.009      0.417
 C5   C4 #11     O1     1    1    6    0     105.007     -3.126      0.010     -0.014      0.173
 O1   C4 #11     H6     6    1    5    0     111.511      2.934     -0.003     -0.009      0.436
 H6   C4 #11     O1     5    1    6    0     111.511      2.934      0.001      0.000      0.013
 O3   C4 #11     C5     6    1    1    0     106.160     -1.973      0.018     -0.037      0.417
 C5   C4 #11     O3     1    1    6    0     106.160     -1.973      0.010     -0.009      0.173
 O3   C4 #11     H6     6    1    5    0     108.910      0.333      0.018      0.007      0.436
 H6   C4 #11     O3     5    1    6    0     108.910      0.333      0.001      0.000      0.013
 C5   C4 #11     H6     1    1    5    0     113.936      3.387      0.010      0.020      0.227
 H6   C4 #11     C5     5    1    1    0     113.936      3.387      0.001      0.001      0.070
 O2   C5 #12     C4     6    1    1    0     104.476     -3.657      0.017     -0.065      0.417
 C4   C5 #12     O2     1    1    6    0     104.476     -3.657      0.010     -0.016      0.173
 O2   C5 #12     C7     6    1   20    0     109.461      1.259      0.017      0.016      0.300
 C7   C5 #12     O2    20    1    6    0     109.461      1.259      0.009      0.009      0.300
 O2   C5 #12     H7     6    1    5    0     108.344     -0.233      0.017     -0.004      0.436
 H7   C5 #12     O2     5    1    6    0     108.344     -0.233      0.001      0.000      0.013
 C4   C5 #12     C7     1    1   20    0     105.873     -2.786      0.010     -0.021      0.300
 C7   C5 #12     C4    20    1    1    0     105.873     -2.786      0.009     -0.020      0.300
 C4   C5 #12     H7     1    1    5    0     113.759      3.210      0.010      0.019      0.227
 H7   C5 #12     C4     5    1    1    0     113.759      3.210      0.001      0.001      0.070
 C7   C5 #12     H7    20    1    5    0     114.426      3.426      0.009      0.027      0.327
 H7   C5 #12     C7     5    1   20    0     114.426      3.426      0.001      0.001      0.069
 O3   C6 #13     C7     6   20   20    0     109.091     -7.026      0.021     -0.113      0.300
 C7   C6 #13     O3    20   20    6    0     109.091     -7.026      0.005     -0.029      0.300
 O3   C6 #13     C8     6   20   20    0     120.141      4.024      0.021      0.065      0.300
 C8   C6 #13     O3    20   20    6    0     120.141      4.024      0.028      0.084      0.300
 O3   C6 #13     H8     6   20    5    0     110.737     -0.615      0.021     -0.010      0.312
 H8   C6 #13     O3     5   20    6    0     110.737     -0.615      0.001      0.000      0.051
 C7   C6 #13     C8    20   20   20    4      84.196     -6.098      0.005     -0.023      0.283
 C8   C6 #13     C7    20   20   20    4      84.196     -6.098      0.028     -0.119      0.283
 C7   C6 #13     H8    20   20    5    0     114.642      0.702      0.005      0.001      0.079
 H8   C6 #13     C7     5   20   20    0     114.642      0.702      0.001      0.000      0.101
 C8   C6 #13     H8    20   20    5    0     115.337      1.397      0.028      0.008      0.079
 H8   C6 #13     C8     5   20   20    0     115.337      1.397      0.001      0.000      0.101
 O4   C7 #14     C5     6   20    1    0     112.761      2.084      0.020      0.031      0.300
 C5   C7 #14     O4     1   20    6    0     112.761      2.084      0.009      0.015      0.300
 O4   C7 #14     C6     6   20   20    4      91.593     -1.820      0.020     -0.074      0.823
 C6   C7 #14     O4    20   20    6    4      91.593     -1.820      0.005     -0.010      0.396
 O4   C7 #14     H9     6   20    5    0     111.573      0.221      0.020      0.003      0.312
 H9   C7 #14     O4     5   20    6    0     111.573      0.221      0.001      0.000      0.051
 C5   C7 #14     C6     1   20   20    0     103.035    -10.278      0.009     -0.044      0.179
 C6   C7 #14     C5    20   20    1    0     103.035    -10.278      0.005     -0.001      0.004
 C5   C7 #14     H9     1   20    5    0     117.423      3.366      0.009      0.023      0.290
 H9   C7 #14     C5     5   20    1    0     117.423      3.366      0.001      0.001      0.098
 C6   C7 #14     H9    20   20    5    0     117.473      3.533      0.005      0.004      0.079
 H9   C7 #14     C6     5   20   20    0     117.473      3.533      0.001      0.001      0.101
 BR1  C8 #15     O4    13   20    6    0     111.920     -2.948      0.036     -0.134      0.500
 O4   C8 #15     BR1    6   20   13    0     111.920     -2.948      0.041     -0.092      0.300
 BR1  C8 #15     C6    13   20   20    0     115.659      0.622      0.036      0.028      0.500
 C6   C8 #15     BR1   20   20   13    0     115.659      0.622      0.028      0.013      0.300
 BR1  C8 #15     C9    13   20    3    0     108.603     -2.348      0.036     -0.106      0.500
 C9   C8 #15     BR1    3   20   13    0     108.603     -2.348      0.057     -0.102      0.300
 O4   C8 #15     C6     6   20   20    4      89.892     -3.521      0.041     -0.302      0.823
 C6   C8 #15     O4    20   20    6    4      89.892     -3.521      0.028     -0.097      0.396
 O4   C8 #15     C9     6   20    3    0     114.926      1.315      0.041      0.041      0.300
 C9   C8 #15     O4     3   20    6    0     114.926      1.315      0.057      0.057      0.300
 C6   C8 #15     C9    20   20    3    0     115.017     -3.256      0.028     -0.068      0.300
 C9   C8 #15     C6     3   20   20    0     115.017     -3.256      0.057     -0.141      0.300
 O5   C9 #16     O6     7    3    6    0     122.182     -2.243      0.010     -0.032      0.578
 O6   C9 #16     O5     6    3    7    0     122.182     -2.243      0.018     -0.049      0.494
 O5   C9 #16     C8     7    3   20    0     125.791     -3.701      0.010     -0.079      0.865
 C8   C9 #16     O5    20    3    7    0     125.791     -3.701      0.057      0.097     -0.181
 O6   C9 #16     C8     6    3   20    0     112.021     -1.560      0.018     -0.021      0.300
 C8   C9 #16     O6    20    3    6    0     112.021     -1.560      0.057     -0.068      0.300
 O6   C10 #17    H10    6    1    5    0     108.022     -0.555      0.011     -0.007      0.436
 H10  C10 #17    O6     5    1    6    0     108.022     -0.555      0.000      0.000      0.013
 O6   C10 #17    H11    6    1    5    0     110.426      1.849      0.011      0.022      0.436
 H11  C10 #17    O6     5    1    6    0     110.426      1.849      0.001      0.000      0.013
 O6   C10 #17    H12    6    1    5    0     110.519      1.942      0.011      0.023      0.436
 H12  C10 #17    O6     5    1    6    0     110.519      1.942      0.001      0.000      0.013
 H10  C10 #17    H11    5    1    5    0     108.467     -0.369      0.000      0.000      0.115
 H11  C10 #17    H10    5    1    5    0     108.467     -0.369      0.001      0.000      0.115
 H10  C10 #17    H12    5    1    5    0     108.450     -0.386      0.000      0.000      0.115
 H12  C10 #17    H10    5    1    5    0     108.450     -0.386      0.001      0.000      0.115
 H11  C10 #17    H12    5    1    5    0     110.866      2.030      0.001      0.001      0.115
 H12  C10 #17    H11    5    1    5    0     110.866      2.030      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.2494


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O5   C9   O6   C8 #15         7  3  6 20        -0.727       0.002      0.141
 O5   C9   C8   O6 #7          7  3 20  6         0.759       0.002      0.141
 O6   C9   C8   O5 #6          6  3 20  7        -0.664       0.001      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0048


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C8 #15     O4 #5      C7       13  20   6  20     0    -133.834     0.350   0.000   0.000   0.400
 BR1  C8 #15     C6 #13     O3       13  20  20   6     0      20.970     0.146   0.000   0.000   0.200
 BR1  C8 #15     C6 #13     C7       13  20  20  20     0     129.701     0.187   0.000   0.000   0.200
 BR1  C8 #15     C6 #13     H8       13  20  20   5     0    -115.744     0.198   0.000   0.000   0.200
 BR1  C8 #15     C9 #16     O5       13  20   3   7     0      74.392     0.425   0.000   0.400   0.400
 BR1  C8 #15     C9 #16     O6       13  20   3   6     0    -106.427    -0.264   0.000   0.000  -0.300
 O1   C3 #10     O2 #3      C5        6   1   6   1     5      -8.418     0.038   0.000   0.000   0.040
 O1   C3 #10     C1 #8      H1        6   1   1   5     0     179.772     0.000  -0.654   1.072   0.279
 O1   C3 #10     C1 #8      H2        6   1   1   5     0      57.685     0.265  -0.654   1.072   0.279
 O1   C3 #10     C1 #8      H4        6   1   1   5     0     -61.377     0.343  -0.654   1.072   0.279
 O1   C3 #10     C2 #9      H3        6   1   1   5     0     -59.151     0.296  -0.654   1.072   0.279
 O1   C3 #10     C2 #9      H5        6   1   1   5     0      59.754     0.308  -0.654   1.072   0.279
 O1   C3 #10     C2 #9      H13       6   1   1   5     0     178.671     0.001  -0.654   1.072   0.279
 O1   C4 #11     O3 #4      C6        6   1   6  20     0     135.882     0.167   0.000   0.000   0.200
 O1   C4 #11     C5 #12     O2        6   1   1   6     5     -30.438     0.823   0.313  -1.035   1.631
 O1   C4 #11     C5 #12     C7        6   1   1  20     0    -145.978     0.181   0.000   0.000   0.300
 O1   C4 #11     C5 #12     H7        6   1   1   5     0      87.517     0.850  -0.654   1.072   0.279
 O2   C3 #10     O1 #2      C4        6   1   6   1     5     -11.128     0.037   0.000   0.000   0.040
 O2   C3 #10     C1 #8      H1        6   1   1   5     0     -59.277     0.298  -0.654   1.072   0.279
 O2   C3 #10     C1 #8      H2        6   1   1   5     0     178.637     0.001  -0.654   1.072   0.279
 O2   C3 #10     C1 #8      H4        6   1   1   5     0      59.574     0.305  -0.654   1.072   0.279
 O2   C3 #10     C2 #9      H3        6   1   1   5     0    -179.437     0.000  -0.654   1.072   0.279
 O2   C3 #10     C2 #9      H5        6   1   1   5     0     -60.532     0.325  -0.654   1.072   0.279
 O2   C3 #10     C2 #9      H13       6   1   1   5     0      58.386     0.280  -0.654   1.072   0.279
 O2   C5 #12     C4 #11     O3        6   1   1   6     0      87.409     2.023   0.408   1.397   0.961
 O2   C5 #12     C4 #11     H6        6   1   1   5     0    -152.737     0.308  -0.654   1.072   0.279
 O2   C5 #12     C7 #14     O4        6   1  20   6     0     172.857     0.012   0.000   0.000   0.350
 O2   C5 #12     C7 #14     C6        6   1  20  20     0     -89.786     0.173   0.000   0.000   0.350
 O2   C5 #12     C7 #14     H9        6   1  20   5     0      41.028     0.079   0.000   0.000   0.350
 O3   C4 #11     O1 #2      C3        6   1   6   1     0     -89.383    -0.245   0.229  -0.710   0.722
 O3   C4 #11     C5 #12     C7        6   1   1  20     5     -28.131     0.834   0.200  -0.800   1.500
 O3   C4 #11     C5 #12     H7        6   1   1   5     0    -154.636     0.271  -0.654   1.072   0.279
 O3   C6 #13     C7 #14     O4        6  20  20   6     0     104.393     0.168   0.000   0.000   0.200
 O3   C6 #13     C7 #14     C5        6  20  20   1     5      -9.417     0.222   0.000   0.000   0.236
 O3   C6 #13     C7 #14     H9        6  20  20   5     0    -140.200    -0.060   0.000   0.000  -0.080
 O3   C6 #13     C8 #15     O4        6  20  20   6     0     -93.440     0.118   0.000   0.000   0.200
 O3   C6 #13     C8 #15     C9        6  20  20   3     0     148.902     0.106   0.000   0.000   0.200
 O4   C7 #14     C5 #12     C4        6  20   1   1     0     -75.051     0.052   0.000   0.000   0.350
 O4   C7 #14     C5 #12     H7        6  20   1   5     0      51.048     0.019   0.000   0.000   0.350
 O4   C7 #14     C6 #13     C8        6  20  20  20     4     -15.534     0.000   0.000   0.000   0.000
 O4   C7 #14     C6 #13     H8        6  20  20   5     0    -130.787    -0.074   0.000   0.000  -0.080
 O4   C8 #15     C6 #13     C7        6  20  20  20     4      15.292     0.000   0.000   0.000   0.000
 O4   C8 #15     C6 #13     H8        6  20  20   5     0     129.847    -0.075   0.000   0.000  -0.080
 O4   C8 #15     C9 #16     O5        6  20   3   7     0    -159.395     0.155   0.000   0.400   0.400
 O4   C8 #15     C9 #16     O6        6  20   3   6     0      19.786    -0.226   0.000   0.000  -0.300
 O5   C9 #16     O6 #7      C10       7   3   6   1     0      -1.670    -0.245   0.682   7.184  -0.935
 O5   C9 #16     C8 #15     C6        7   3  20  20     0     -57.005     0.000   0.000   0.000   0.000
 O6   C9 #16     C8 #15     C6        6   3  20  20     0     122.177    -0.299   0.000   0.000  -0.300
 C1   C3 #10     O1 #2      C4        1   1   6   1     0     108.599     1.136  -0.681   0.755   0.755
 C1   C3 #10     O2 #3      C5        1   1   6   1     0    -128.664     1.049  -0.681   0.755   0.755
 C1   C3 #10     C2 #9      H3        1   1   1   5     0      61.123    -0.009   0.639  -0.630   0.264
 C1   C3 #10     C2 #9      H5        1   1   1   5     0    -179.972     0.000   0.639  -0.630   0.264
 C1   C3 #10     C2 #9      H13       1   1   1   5     0     -61.055    -0.008   0.639  -0.630   0.264
 C2   C3 #10     O1 #2      C4        1   1   6   1     0    -130.190     1.022  -0.681   0.755   0.755
 C2   C3 #10     O2 #3      C5        1   1   6   1     0     110.422     1.150  -0.681   0.755   0.755
 C2   C3 #10     C1 #8      H1        1   1   1   5     0      60.197     0.004   0.639  -0.630   0.264
 C2   C3 #10     C1 #8      H2        1   1   1   5     0     -61.889    -0.019   0.639  -0.630   0.264
 C2   C3 #10     C1 #8      H4        1   1   1   5     0     179.049     0.000   0.639  -0.630   0.264
 C3   O1 #2      C4 #11     C5        1   6   1   1     5      25.003    -0.332   0.000   0.243  -0.596
 C3   O1 #2      C4 #11     H6        1   6   1   5     0     148.861     0.428   0.571   0.319   0.570
 C3   O2 #3      C5 #12     C4        1   6   1   1     5      23.136    -0.365   0.000   0.243  -0.596
 C3   O2 #3      C5 #12     C7        1   6   1  20     0     136.142     0.166   0.000   0.000   0.200
 C3   O2 #3      C5 #12     H7        1   6   1   5     0     -98.463     0.963   0.571   0.319   0.570
 C4   O3 #4      C6 #13     C7        1   6  20  20     5      -7.998     0.208   0.000   0.000   0.217
 C4   O3 #4      C6 #13     C8        1   6  20  20     0      86.430     0.163   0.000   0.000   0.400
 C4   O3 #4      C6 #13     H8        1   6  20   5     0    -135.070     0.341   0.000   0.000   0.400
 C4   C5 #12     C7 #14     C6        1   1  20  20     5      22.307     0.244   0.000   0.000   0.350
 C4   C5 #12     C7 #14     H9        1   1  20   5     0     153.121     0.147   0.000   0.000   0.350
 C5   C4 #11     O3 #4      C6        1   1   6  20     5      22.217     0.251   0.000  -0.200   0.400
 C5   C7 #14     O4 #5      C8        1  20   6  20     0     121.157     0.400   0.000   0.000   0.400
 C5   C7 #14     C6 #13     C8        1  20  20  20     0    -129.344     0.082  -0.063  -0.064   0.140
 C5   C7 #14     C6 #13     H8        1  20  20   5     0     115.403     0.427   0.067   0.081   0.347
 C6   O3 #4      C4 #11     H6       20   6   1   5     0    -100.860     0.154   0.000   0.000   0.200
 C6   C7 #14     O4 #5      C8       20  20   6  20     4      16.304     0.000   0.000   0.000   0.000
 C6   C7 #14     C5 #12     H7       20  20   1   5     0     148.406     0.196   0.000   0.000   0.361
 C6   C8 #15     O4 #5      C7       20  20   6  20     4     -16.059     0.000   0.000   0.000   0.000
 C7   O4 #5      C8 #15     C9       20   6  20   3     0     101.680     0.315   0.000   0.000   0.400
 C7   C5 #12     C4 #11     H6       20   1   1   5     0      91.722     0.164   0.000   0.000   0.300
 C7   C6 #13     C8 #15     C9       20  20  20   3     0    -102.366     0.000   0.000   0.000   0.000
 C8   O4 #5      C7 #14     H9       20   6  20   5     0    -104.178    -0.066   0.000   0.000  -0.079
 C8   C6 #13     C7 #14     H9       20  20  20   5     0      99.872     0.206  -0.057   0.000   0.307
 C8   C9 #16     O6 #7      C10      20   3   6   1     0     179.114     0.001   0.000   5.500   0.000
 C9   O6 #7      C10 #17    H10       3   6   1   5     0    -178.971     0.000   0.572   0.000  -0.304
 C9   O6 #7      C10 #17    H11       3   6   1   5     0      62.565     0.416   0.572   0.000  -0.304
 C9   O6 #7      C10 #17    H12       3   6   1   5     0     -60.474     0.427   0.572   0.000  -0.304
 C9   C8 #15     C6 #13     H8        3  20  20   5     0      12.189     0.075   0.000   0.000   0.083
 H6   C4 #11     C5 #12     H7        5   1   1   5     0     -34.783    -0.074   0.284  -1.386   0.314
 H7   C5 #12     C7 #14     H9        5   1  20   5     0     -80.780     0.092   0.000   0.000   0.344
 H8   C6 #13     C7 #14     H9        5  20  20   5     0     -15.381     0.359   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =    18.5845


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    54.709     9.439    36.963   -27.524    42.492     2.778

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      BR1 #1      3.217    0.885    2.121   -1.236    8.979  4.031  0.143 
 O3 #4      O2 #3       2.973    0.188    0.678   -0.490   24.813  3.558  0.076 
 O4 #5      O2 #3       3.707   -0.072    0.045   -0.117   19.148  3.558  0.076 
 O4 #5      O3 #4       3.030    0.112    0.546   -0.434   22.435  3.558  0.076 
 O5 #6      BR1 #1      3.469    0.118    0.832   -0.714    8.835  4.013  0.138 
 O5 #6      O4 #5       3.724   -0.069    0.038   -0.106   19.402  3.526  0.076 
 O6 #7      BR1 #1      3.718   -0.090    0.395   -0.485    6.225  4.031  0.143 
 O6 #7      O4 #5       2.761    0.739    1.529   -0.790   19.651  3.558  0.076 
 C1 #8      O3 #4       3.376   -0.010    0.269   -0.279    0.000  3.771  0.068 
 C3 #10     O3 #4       3.006    0.428    1.019   -0.591  -24.545  3.771  0.068 
 C4 #11     BR1 #1      3.842   -0.102    0.419   -0.521  -10.464  4.157  0.156 
 C4 #11     O4 #5       3.020    0.396    0.970   -0.574  -23.432  3.771  0.068 
 C4 #11     C1 #8       3.250    0.222    0.694   -0.472    0.000  3.938  0.068 
 C4 #11     C2 #9       3.428    0.041    0.375   -0.334    0.000  3.938  0.068 
 C5 #12     BR1 #1      4.407   -0.139    0.073   -0.212   -4.568  4.157  0.156 
 C5 #12     C1 #8       3.435    0.037    0.367   -0.330    0.000  3.938  0.068 
 C5 #12     C2 #9       3.271    0.192    0.645   -0.453    0.000  3.938  0.068 
 C6 #13     O1 #2       3.472   -0.041    0.191   -0.233  -10.213  3.771  0.068 
 C6 #13     O2 #3       3.083    0.271    0.774   -0.503  -11.482  3.771  0.068 
 C6 #13     O5 #6       3.200    0.089    0.461   -0.372  -11.266  3.747  0.067 
 C6 #13     O6 #7       3.622   -0.064    0.113   -0.177   -7.521  3.771  0.068 
 C6 #13     C1 #8       4.064   -0.065    0.045   -0.110    0.000  3.938  0.068 
 C6 #13     C3 #10      3.709   -0.056    0.144   -0.200   12.757  3.938  0.068 
 C7 #14     BR1 #1      3.729   -0.029    0.603   -0.632   -3.722  4.157  0.156 
 C7 #14     O1 #2       3.546   -0.055    0.148   -0.203  -10.004  3.771  0.068 
 C7 #14     O5 #6       3.995   -0.058    0.029   -0.087  -12.067  3.747  0.067 
 C7 #14     O6 #7       3.517   -0.051    0.163   -0.214  -10.324  3.771  0.068 
 C7 #14     C1 #8       4.245   -0.057    0.026   -0.083    0.000  3.938  0.068 
 C7 #14     C3 #10      3.490    0.006    0.303   -0.298   10.161  3.938  0.068 
 C8 #15     O2 #3       4.282   -0.046    0.013   -0.059  -22.748  3.771  0.068 
 C8 #15     C4 #11      3.265    0.200    0.658   -0.458   22.292  3.938  0.068 
 C8 #15     C5 #12      3.224    0.262    0.759   -0.497   11.286  3.938  0.068 
 C9 #16     O3 #4       3.935   -0.064    0.043   -0.107  -22.424  3.799  0.067 
 C9 #16     C5 #12      4.517   -0.045    0.012   -0.057   13.578  3.961  0.068 
 C9 #16     C7 #14      3.101    0.575    1.238   -0.663   13.598  3.961  0.068 
 C10 #17    BR1 #1      4.880   -0.090    0.019   -0.109   -4.131  4.157  0.156 
 C10 #17    O4 #5       4.178   -0.051    0.018   -0.069  -11.343  3.771  0.068 
 C10 #17    O5 #6       2.638    2.212    3.497   -1.285  -14.790  3.747  0.067 
 C10 #17    C8 #15      3.775   -0.063    0.116   -0.179    9.662  3.938  0.068 
 H1 #18     O1 #2       3.371   -0.035    0.030   -0.064    0.000  3.325  0.035 
 H1 #18     O2 #3       2.672    0.193    0.485   -0.292    0.000  3.325  0.035 
 H1 #18     C2 #9       2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H2 #19     O1 #2       2.673    0.193    0.484   -0.291    0.000  3.325  0.035 
 H2 #19     O2 #3       3.367   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H2 #19     C2 #9       2.791    0.274    0.566   -0.292    0.000  3.599  0.028 
 H2 #19     C4 #11      3.782   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H3 #20     O1 #2       2.663    0.206    0.504   -0.298    0.000  3.325  0.035 
 H3 #20     O2 #3       3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H3 #20     C1 #8       2.786    0.282    0.578   -0.296    0.000  3.599  0.028 
 H3 #20     H2 #19      2.617    0.005    0.103   -0.098    0.000  2.970  0.022 
 H5 #21     O1 #2       2.655    0.217    0.521   -0.304    0.000  3.325  0.035 
 H5 #21     O2 #3       2.671    0.195    0.487   -0.292    0.000  3.325  0.035 
 H5 #21     C1 #8       3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H5 #21     C4 #11      3.443   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H5 #21     C5 #12      3.156    0.010    0.142   -0.132    0.000  3.599  0.028 
 H6 #22     BR1 #1      3.462    0.002    0.241   -0.238    0.000  3.900  0.055 
 H6 #22     O2 #3       3.284   -0.035    0.041   -0.077    0.000  3.325  0.035 
 H6 #22     O4 #5       3.068   -0.022    0.097   -0.119    0.000  3.325  0.035 
 H6 #22     C3 #10      3.192    0.002    0.125   -0.123    0.000  3.599  0.028 
 H6 #22     C6 #13      2.929    0.122    0.336   -0.214    0.000  3.599  0.028 
 H6 #22     C7 #14      2.975    0.089    0.282   -0.193    0.000  3.599  0.028 
 H6 #22     C8 #15      3.381   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H7 #23     O1 #2       2.857    0.038    0.228   -0.190    0.000  3.325  0.035 
 H7 #23     O3 #4       3.311   -0.035    0.037   -0.073    0.000  3.325  0.035 
 H7 #23     O4 #5       2.738    0.121    0.370   -0.249    0.000  3.325  0.035 
 H7 #23     C2 #9       3.364   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H7 #23     C3 #10      2.842    0.207    0.466   -0.260    0.000  3.599  0.028 
 H7 #23     C6 #13      3.330   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H7 #23     C8 #15      3.841   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H7 #23     H5 #21      2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7 #23     H6 #22      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H8 #24     BR1 #1      3.719   -0.049    0.100   -0.149    0.000  3.900  0.055 
 H8 #24     O2 #3       3.425   -0.034    0.024   -0.058    0.000  3.325  0.035 
 H8 #24     O4 #5       3.016   -0.014    0.119   -0.133    0.000  3.325  0.035 
 H8 #24     O5 #6       2.916    0.000    0.156   -0.156    0.000  3.280  0.036 
 H8 #24     C4 #11      3.186    0.003    0.127   -0.124    0.000  3.599  0.028 
 H8 #24     C5 #12      3.138    0.016    0.153   -0.137    0.000  3.599  0.028 
 H8 #24     C9 #16      2.742    0.393    0.733   -0.339    0.000  3.633  0.027 
 H9 #25     O2 #3       2.649    0.225    0.533   -0.308    0.000  3.325  0.035 
 H9 #25     O3 #4       3.345   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H9 #25     O6 #7       3.408   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H9 #25     C4 #11      3.394   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H9 #25     C8 #15      2.716    0.403    0.751   -0.348    0.000  3.599  0.028 
 H9 #25     C9 #16      3.240   -0.002    0.114   -0.116    0.000  3.633  0.027 
 H9 #25     H7 #23      2.779   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H9 #25     H8 #24      2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 H10 #26    C9 #16      3.272   -0.007    0.101   -0.109    0.000  3.633  0.027 
 H11 #27    O5 #6       2.638    0.195    0.493   -0.297    0.000  3.280  0.036 
 H11 #27    C9 #16      2.667    0.563    0.969   -0.406    0.000  3.633  0.027 
 H12 #28    O5 #6       2.632    0.204    0.506   -0.302    0.000  3.280  0.036 
 H12 #28    C9 #16      2.653    0.600    1.020   -0.420    0.000  3.633  0.027 
 H4 #29     O1 #2       2.693    0.168    0.446   -0.278    0.000  3.325  0.035 
 H4 #29     O2 #3       2.666    0.201    0.497   -0.296    0.000  3.325  0.035 
 H4 #29     O3 #4       2.797    0.074    0.291   -0.217    0.000  3.325  0.035 
 H4 #29     C2 #9       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H4 #29     C4 #11      3.142    0.014    0.150   -0.136    0.000  3.599  0.028 
 H4 #29     C5 #12      3.443   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H4 #29     C6 #13      3.387   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H4 #29     C7 #14      3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H13 #30    O1 #2       3.359   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H13 #30    O2 #3       2.668    0.199    0.494   -0.295    0.000  3.325  0.035 
 H13 #30    C1 #8       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H13 #30    C5 #12      3.811   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H13 #30    H1 #18      2.602    0.009    0.111   -0.102    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VOBLAZ

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N          14
      PI PAIR ON SP2-N          13
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          14
 SUBRING  2 has  4 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  3 IS AROMATIC
  EXOCYCLIC MULT BOND           5           6
  EXOCYCLIC MULT BOND          10           9
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    C2 #2         1    C3 #3         1    C4 #4         3
 C5 #5        63    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      64    C11 #11       1    C12 #12       1
 N1 #13       40    N2 #14       39    N3 #15       66    O1 #16        7
 H1 #17       28    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28       5
 H13 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    C2 #2       CR     C3 #3       CR     C4 #4       C=ON
 C5 #5       C5A    C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     C5B    C11 #11     CR     C12 #12     CR  
 N1 #13      NC=N   N2 #14      NPYL   N3 #15      N5B    O1 #16      O=CN
 H1 #17      HNCN   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HC  
 H13 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.271    C2 #2      0.369    C3 #3      0.061    C4 #4      0.518
 C5 #5     -0.152    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 C9 #9     -0.150    C10 #10    0.227    C11 #11    0.000    C12 #12    0.000
 N1 #13    -0.853    N2 #14     0.294    N3 #15    -0.565    O1 #16    -0.570
 H1 #17     0.400    H2 #18     0.000    H3 #19     0.000    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.150    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    O1 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     11.51405
 
 Bond Stretching          2.78733
 Angle Bending            5.36636
 Out-of-Plane Bending    -0.17446
 Stretch-Bend            -0.15189
 Bond Torsion
     Rotatable Bonds      0.04397
     Ring Bonds           2.84304
     Total Torsion        2.88702
 Nonbonded
     vdW Repulsion       58.71014
     vdW Attraction     -31.91706
     Net vdW             26.79307
 Electrostatic          -25.99338
 
     RMS gradient =  1.28E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #13        63   40     0      1.350    1.348    0.002     0.003     6.733
 C1 #1      N2 #14        63   39     0      1.381    1.364    0.017     0.127     6.301
 C1 #1      N3 #15        63   66     0      1.307    1.313   -0.006     0.020     8.326
 C2 #2      C3 #3          1    1     0      1.535    1.508    0.027     0.219     4.258
 C2 #2      C11 #11        1    1     0      1.537    1.508    0.029     0.247     4.258
 C2 #2      C12 #12        1    1     0      1.536    1.508    0.028     0.229     4.258
 C2 #2      N1 #13         1   40     0      1.459    1.446    0.013     0.059     4.922
 C3 #3      C4 #4          1    3     0      1.508    1.492    0.016     0.072     4.190
 C3 #3      H2 #18         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #3      H3 #19         1    5     0      1.098    1.093    0.005     0.009     4.766
 C4 #4      N2 #14         3   39     1      1.394    1.375    0.019     0.147     5.978
 C4 #4      O1 #16         3    7     0      1.225    1.222    0.003     0.009    12.950
 C5 #5      C6 #6         63   37     0      1.402    1.372    0.030     0.376     6.095
 C5 #5      C10 #10       63   64     0      1.394    1.377    0.017     0.136     7.118
 C5 #5      N2 #14        63   39     0      1.384    1.364    0.020     0.175     6.301
 C6 #6      C7 #7         37   37     0      1.399    1.374    0.025     0.247     5.573
 C6 #6      H4 #20        37    5     0      1.086    1.084    0.002     0.002     5.306
 C7 #7      C8 #8         37   37     0      1.395    1.374    0.021     0.172     5.573
 C7 #7      H5 #21        37    5     0      1.088    1.084    0.004     0.007     5.306
 C8 #8      C9 #9         37   37     0      1.400    1.374    0.026     0.252     5.573
 C8 #8      H6 #22        37    5     0      1.087    1.084    0.003     0.005     5.306
 C9 #9      C10 #10       37   64     0      1.403    1.379    0.024     0.251     6.161
 C9 #9      H7 #23        37    5     0      1.085    1.084    0.001     0.000     5.306
 C10 #10    N3 #15        64   66     0      1.371    1.369    0.002     0.002     4.456
 C11 #11    H8 #24         1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #11    H9 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #11    H10 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #12    H11 #27        1    5     0      1.096    1.093    0.003     0.004     4.766
 C12 #12    H12 #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C12 #12    H13 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 N1 #13     H1 #17        40   28     0      1.019    1.018    0.001     0.001     6.576

      TOTAL BOND STRAIN ENERGY =     2.7873


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    40   63   39    0     120.818    119.261      1.557      0.058      1.112
 N1   C1 #1      N3    40   63   66    0     126.674    130.926     -4.252      0.384      0.940
 N2   C1 #1      N3    39   63   66    0     112.489    110.865      1.624      0.058      1.012
 C3   C2 #2      C11    1    1    1    0     111.678    109.608      2.070      0.079      0.851
 C3   C2 #2      C12    1    1    1    0     109.300    109.608     -0.308      0.002      0.851
 C3   C2 #2      N1     1    1   40    0     108.957    108.678      0.279      0.002      1.130
 C11  C2 #2      C12    1    1    1    0     108.944    109.608     -0.664      0.008      0.851
 C11  C2 #2      N1     1    1   40    0     109.910    108.678      1.232      0.037      1.130
 C12  C2 #2      N1     1    1   40    0     107.976    108.678     -0.702      0.012      1.130
 C2   C3 #3      C4     1    1    3    0     113.193    107.517      5.676      0.527      0.777
 C2   C3 #3      H2     1    1    5    0     110.416    110.549     -0.133      0.000      0.636
 C2   C3 #3      H3     1    1    5    0     110.675    110.549      0.126      0.000      0.636
 C4   C3 #3      H2     3    1    5    0     108.390    108.385      0.005      0.000      0.650
 C4   C3 #3      H3     3    1    5    0     106.449    108.385     -1.936      0.054      0.650
 H2   C3 #3      H3     5    1    5    0     107.480    108.836     -1.356      0.021      0.516
 C3   C4 #4      N2     1    3   39    1     114.347    107.895      6.452      1.027      1.178
 C3   C4 #4      O1     1    3    7    0     124.708    124.410      0.298      0.002      0.938
 N2   C4 #4      O1    39    3    7    1     120.817    116.727      4.090      0.482      1.352
 C6   C5 #5      C10   37   63   64    0     122.389    122.881     -0.492      0.004      0.679
 C6   C5 #5      N2    37   63   39    0     133.365    132.046      1.319      0.038      1.011
 C10  C5 #5      N2    64   63   39    0     104.244    107.255     -3.011      0.165      0.813
 C5   C6 #6      C7    63   37   37    0     117.271    111.243      6.028      0.365      0.478
 C5   C6 #6      H4    63   37    5    0     121.842    121.238      0.604      0.006      0.702
 C7   C6 #6      H4    37   37    5    0     120.887    120.571      0.316      0.001      0.563
 C6   C7 #7      C8    37   37   37    0     121.243    119.977      1.266      0.023      0.669
 C6   C7 #7      H5    37   37    5    0     119.245    120.571     -1.326      0.022      0.563
 C8   C7 #7      H5    37   37    5    0     119.512    120.571     -1.059      0.014      0.563
 C7   C8 #8      C9    37   37   37    0     120.699    119.977      0.722      0.008      0.669
 C7   C8 #8      H6    37   37    5    0     119.799    120.571     -0.772      0.007      0.563
 C9   C8 #8      H6    37   37    5    0     119.503    120.571     -1.068      0.014      0.563
 C8   C9 #9      C10   37   37   64    0     118.917    112.567      6.350      0.357      0.423
 C8   C9 #9      H7    37   37    5    0     121.066    120.571      0.495      0.003      0.563
 C10  C9 #9      H7    64   37    5    0     120.017    121.446     -1.429      0.024      0.523
 C5   C10 #10    C9    63   64   37    0     119.482    117.966      1.516      0.045      0.906
 C5   C10 #10    N3    63   64   66    0     111.398    111.621     -0.223      0.001      1.038
 C9   C10 #10    N3    37   64   66    0     129.119    130.337     -1.218      0.028      0.845
 C2   C11 #11    H8     1    1    5    0     111.004    110.549      0.455      0.003      0.636
 C2   C11 #11    H9     1    1    5    0     111.044    110.549      0.495      0.003      0.636
 C2   C11 #11    H10    1    1    5    0     112.128    110.549      1.579      0.034      0.636
 H8   C11 #11    H9     5    1    5    0     107.841    108.836     -0.995      0.011      0.516
 H8   C11 #11    H10    5    1    5    0     107.005    108.836     -1.831      0.038      0.516
 H9   C11 #11    H10    5    1    5    0     107.609    108.836     -1.227      0.017      0.516
 C2   C12 #12    H11    1    1    5    0     111.255    110.549      0.706      0.007      0.636
 C2   C12 #12    H12    1    1    5    0     111.232    110.549      0.683      0.006      0.636
 C2   C12 #12    H13    1    1    5    0     111.218    110.549      0.669      0.006      0.636
 H11  C12 #12    H12    5    1    5    0     107.100    108.836     -1.736      0.034      0.516
 H11  C12 #12    H13    5    1    5    0     107.928    108.836     -0.908      0.009      0.516
 H12  C12 #12    H13    5    1    5    0     107.923    108.836     -0.913      0.009      0.516
 C1   N1 #13     C2    63   40    1    0     119.117    114.473      4.644      0.496      1.084
 C1   N1 #13     H1    63   40   28    0     115.212    116.188     -0.976      0.014      0.670
 C2   N1 #13     H1     1   40   28    0     116.656    112.374      4.282      0.269      0.689
 C1   N2 #14     C4    63   39    3    1     123.966    127.045     -3.079      0.191      0.900
 C1   N2 #14     C5    63   39   63    0     106.793    109.599     -2.806      0.203      1.152
 C4   N2 #14     C5     3   39   63    1     129.225    127.045      2.180      0.092      0.900
 C1   N3 #15     C10   63   66   64    0     105.066    103.779      1.287      0.043      1.206

     TOTAL ANGLE STRAIN ENERGY =     5.3664


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      N2    40   63   39    0     120.818      1.557      0.002      0.003      0.300
 N2   C1 #1      N1    39   63   40    0     120.818      1.557      0.017      0.020      0.300
 N1   C1 #1      N3    40   63   66    0     126.674     -4.252      0.002     -0.007      0.300
 N3   C1 #1      N1    66   63   40    0     126.674     -4.252     -0.006      0.019      0.300
 N2   C1 #1      N3    39   63   66    0     112.489      1.624      0.017      0.030      0.436
 N3   C1 #1      N2    66   63   39    0     112.489      1.624     -0.006     -0.012      0.525
 C3   C2 #2      C11    1    1    1    0     111.678      2.070      0.027      0.029      0.206
 C11  C2 #2      C3     1    1    1    0     111.678      2.070      0.029      0.031      0.206
 C3   C2 #2      C12    1    1    1    0     109.300     -0.308      0.027     -0.004      0.206
 C12  C2 #2      C3     1    1    1    0     109.300     -0.308      0.028     -0.004      0.206
 C3   C2 #2      N1     1    1   40    0     108.957      0.279      0.027      0.006      0.300
 N1   C2 #2      C3    40    1    1    0     108.957      0.279      0.013      0.003      0.300
 C11  C2 #2      C12    1    1    1    0     108.944     -0.664      0.029     -0.010      0.206
 C12  C2 #2      C11    1    1    1    0     108.944     -0.664      0.028     -0.010      0.206
 C11  C2 #2      N1     1    1   40    0     109.910      1.232      0.029      0.027      0.300
 N1   C2 #2      C11   40    1    1    0     109.910      1.232      0.013      0.012      0.300
 C12  C2 #2      N1     1    1   40    0     107.976     -0.702      0.028     -0.015      0.300
 N1   C2 #2      C12   40    1    1    0     107.976     -0.702      0.013     -0.007      0.300
 C2   C3 #3      C4     1    1    3    0     113.193      5.676      0.027      0.083      0.211
 C4   C3 #3      C2     3    1    1    0     113.193      5.676      0.016      0.021      0.092
 C2   C3 #3      H2     1    1    5    0     110.416     -0.133      0.027     -0.002      0.227
 H2   C3 #3      C2     5    1    1    0     110.416     -0.133      0.003      0.000      0.070
 C2   C3 #3      H3     1    1    5    0     110.675      0.126      0.027      0.002      0.227
 H3   C3 #3      C2     5    1    1    0     110.675      0.126      0.005      0.000      0.070
 C4   C3 #3      H2     3    1    5    0     108.390      0.005      0.016      0.000      0.157
 H2   C3 #3      C4     5    1    3    0     108.390      0.005      0.003      0.000      0.115
 C4   C3 #3      H3     3    1    5    0     106.449     -1.936      0.016     -0.012      0.157
 H3   C3 #3      C4     5    1    3    0     106.449     -1.936      0.005     -0.003      0.115
 H2   C3 #3      H3     5    1    5    0     107.480     -1.356      0.003     -0.001      0.115
 H3   C3 #3      H2     5    1    5    0     107.480     -1.356      0.005     -0.002      0.115
 C3   C4 #4      N2     1    3   39    2     114.347      6.452      0.016      0.076      0.300
 N2   C4 #4      C3    39    3    1    2     114.347      6.452      0.019      0.092      0.300
 C3   C4 #4      O1     1    3    7    0     124.708      0.298      0.016      0.002      0.154
 O1   C4 #4      C3     7    3    1    0     124.708      0.298      0.003      0.002      0.856
 N2   C4 #4      O1    39    3    7    2     120.817      4.090      0.019      0.058      0.300
 O1   C4 #4      N2     7    3   39    2     120.817      4.090      0.003      0.009      0.300
 C6   C5 #5      C10   37   63   64    0     122.389     -0.492      0.030      0.002     -0.045
 C10  C5 #5      C6    64   63   37    0     122.389     -0.492      0.017     -0.010      0.497
 C6   C5 #5      N2    37   63   39    0     133.365      1.319      0.030      0.018      0.178
 N2   C5 #5      C6    39   63   37    0     133.365      1.319      0.020      0.035      0.523
 C10  C5 #5      N2    64   63   39    0     104.244     -3.011      0.017     -0.051      0.409
 N2   C5 #5      C10   39   63   64    0     104.244     -3.011      0.020     -0.064      0.422
 C5   C6 #6      C7    63   37   37    0     117.271      6.028      0.030     -0.098     -0.215
 C7   C6 #6      C5    37   37   63    0     117.271      6.028      0.025     -0.067     -0.173
 C5   C6 #6      H4    63   37    5    0     121.842      0.604      0.030      0.020      0.434
 H4   C6 #6      C5     5   37   63    0     121.842      0.604      0.002      0.001      0.216
 C7   C6 #6      H4    37   37    5    0     120.887      0.316      0.025      0.005      0.250
 H4   C6 #6      C7     5   37   37    0     120.887      0.316      0.002      0.000      0.279
 C6   C7 #7      C8    37   37   37    0     121.243      1.266      0.025     -0.033     -0.411
 C8   C7 #7      C6    37   37   37    0     121.243      1.266      0.021     -0.028     -0.411
 C6   C7 #7      H5    37   37    5    0     119.245     -1.326      0.025     -0.021      0.250
 H5   C7 #7      C6     5   37   37    0     119.245     -1.326      0.004     -0.004      0.279
 C8   C7 #7      H5    37   37    5    0     119.512     -1.059      0.021     -0.014      0.250
 H5   C7 #7      C8     5   37   37    0     119.512     -1.059      0.004     -0.003      0.279
 C7   C8 #8      C9    37   37   37    0     120.699      0.722      0.021     -0.016     -0.411
 C9   C8 #8      C7    37   37   37    0     120.699      0.722      0.026     -0.019     -0.411
 C7   C8 #8      H6    37   37    5    0     119.799     -0.772      0.021     -0.010      0.250
 H6   C8 #8      C7     5   37   37    0     119.799     -0.772      0.003     -0.002      0.279
 C9   C8 #8      H6    37   37    5    0     119.503     -1.068      0.026     -0.017      0.250
 H6   C8 #8      C9     5   37   37    0     119.503     -1.068      0.003     -0.003      0.279
 C8   C9 #9      C10   37   37   64    0     118.917      6.350      0.026     -0.094     -0.229
 C10  C9 #9      C8    64   37   37    0     118.917      6.350      0.024     -0.089     -0.229
 C8   C9 #9      H7    37   37    5    0     121.066      0.495      0.026      0.008      0.250
 H7   C9 #9      C8     5   37   37    0     121.066      0.495      0.001      0.000      0.279
 C10  C9 #9      H7    64   37    5    0     120.017     -1.429      0.024     -0.032      0.364
 H7   C9 #9      C10    5   37   64    0     120.017     -1.429      0.001      0.000      0.167
 C5   C10 #10    C9    63   64   37    0     119.482      1.516      0.017      0.019      0.299
 C9   C10 #10    C5    37   64   63    0     119.482      1.516      0.024      0.005      0.059
 C5   C10 #10    N3    63   64   66    0     111.398     -0.223      0.017     -0.002      0.171
 N3   C10 #10    C5    66   64   63    0     111.398     -0.223      0.002      0.000      0.078
 C9   C10 #10    N3    37   64   66    0     129.119     -1.218      0.024     -0.022      0.300
 N3   C10 #10    C9    66   64   37    0     129.119     -1.218      0.002     -0.002      0.300
 C2   C11 #11    H8     1    1    5    0     111.004      0.455      0.029      0.008      0.227
 H8   C11 #11    C2     5    1    1    0     111.004      0.455      0.003      0.000      0.070
 C2   C11 #11    H9     1    1    5    0     111.044      0.495      0.029      0.008      0.227
 H9   C11 #11    C2     5    1    1    0     111.044      0.495      0.003      0.000      0.070
 C2   C11 #11    H10    1    1    5    0     112.128      1.579      0.029      0.026      0.227
 H10  C11 #11    C2     5    1    1    0     112.128      1.579      0.002      0.001      0.070
 H8   C11 #11    H9     5    1    5    0     107.841     -0.995      0.003     -0.001      0.115
 H9   C11 #11    H8     5    1    5    0     107.841     -0.995      0.003     -0.001      0.115
 H8   C11 #11    H10    5    1    5    0     107.005     -1.831      0.003     -0.002      0.115
 H10  C11 #11    H8     5    1    5    0     107.005     -1.831      0.002     -0.001      0.115
 H9   C11 #11    H10    5    1    5    0     107.609     -1.227      0.003     -0.001      0.115
 H10  C11 #11    H9     5    1    5    0     107.609     -1.227      0.002     -0.001      0.115
 C2   C12 #12    H11    1    1    5    0     111.255      0.706      0.028      0.011      0.227
 H11  C12 #12    C2     5    1    1    0     111.255      0.706      0.003      0.000      0.070
 C2   C12 #12    H12    1    1    5    0     111.232      0.683      0.028      0.011      0.227
 H12  C12 #12    C2     5    1    1    0     111.232      0.683      0.003      0.000      0.070
 C2   C12 #12    H13    1    1    5    0     111.218      0.669      0.028      0.011      0.227
 H13  C12 #12    C2     5    1    1    0     111.218      0.669      0.003      0.000      0.070
 H11  C12 #12    H12    5    1    5    0     107.100     -1.736      0.003     -0.002      0.115
 H12  C12 #12    H11    5    1    5    0     107.100     -1.736      0.003     -0.002      0.115
 H11  C12 #12    H13    5    1    5    0     107.928     -0.908      0.003     -0.001      0.115
 H13  C12 #12    H11    5    1    5    0     107.928     -0.908      0.003     -0.001      0.115
 H12  C12 #12    H13    5    1    5    0     107.923     -0.913      0.003     -0.001      0.115
 H13  C12 #12    H12    5    1    5    0     107.923     -0.913      0.003     -0.001      0.115
 C1   N1 #13     C2    63   40    1    0     119.117      4.644      0.002      0.008      0.300
 C2   N1 #13     C1     1   40   63    0     119.117      4.644      0.013      0.046      0.300
 C1   N1 #13     H1    63   40   28    0     115.212     -0.976      0.002     -0.002      0.300
 H1   N1 #13     C1    28   40   63    0     115.212     -0.976      0.001      0.000      0.100
 C2   N1 #13     H1     1   40   28    0     116.656      4.282      0.013      0.033      0.238
 H1   N1 #13     C2    28   40    1    0     116.656      4.282      0.001      0.001      0.091
 C1   N2 #14     C4    63   39    3    1     123.966     -3.079      0.017     -0.040      0.300
 C4   N2 #14     C1     3   39   63    1     123.966     -3.079      0.019     -0.044      0.300
 C1   N2 #14     C5    63   39   63    0     106.793     -2.806      0.017     -0.056      0.469
 C5   N2 #14     C1    63   39   63    0     106.793     -2.806      0.020     -0.066      0.469
 C4   N2 #14     C5     3   39   63    1     129.225      2.180      0.019      0.031      0.300
 C5   N2 #14     C4    63   39    3    1     129.225      2.180      0.020      0.033      0.300
 C1   N3 #15     C10   63   66   64    0     105.066      1.287     -0.006     -0.004      0.213
 C10  N3 #15     C1    64   66   63    0     105.066      1.287      0.002     -0.001     -0.173

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1519


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   N2   N3 #15        40 63 39 66        -1.384       0.002      0.050
 N1   C1   N3   N2 #14        40 63 66 39         1.482       0.002      0.050
 N2   C1   N3   N1 #13        39 63 66 40        -1.286       0.002      0.050
 C3   C4   N2   O1 #16         1  3 39  7        -3.357       0.032      0.129
 C3   C4   O1   N2 #14         1  3  7 39         3.720       0.039      0.129
 N2   C4   O1   C3 #3         39  3  7  1        -3.561       0.036      0.129
 C6   C5   C10  N2 #14        37 63 64 39         0.319       0.000      0.010
 C6   C5   N2   C10 #10       37 63 39 64        -0.371       0.000      0.010
 C10  C5   N2   C6 #6         64 63 39 37         0.278       0.000      0.010
 C5   C6   C7   H4 #20        63 37 37  5        -0.100       0.000      0.008
 C5   C6   H4   C7 #7         63 37  5 37         0.104       0.000      0.008
 C7   C6   H4   C5 #5         37 37  5 63        -0.103       0.000      0.008
 C6   C7   C8   H5 #21        37 37 37  5        -0.069       0.000      0.015
 C6   C7   H5   C8 #8         37 37  5 37         0.068       0.000      0.015
 C8   C7   H5   C6 #6         37 37  5 37        -0.068       0.000      0.015
 C7   C8   C9   H6 #22        37 37 37  5         0.000       0.000      0.015
 C7   C8   H6   C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C8   H6   C7 #7         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H7 #23        37 37 64  5         0.000       0.000      0.012
 C8   C9   H7   C10 #10       37 37  5 64         0.000       0.000      0.012
 C10  C9   H7   C8 #8         64 37  5 37         0.000       0.000      0.012
 C5   C10  C9   N3 #15        63 64 37 66        -0.236       0.000      0.040
 C5   C10  N3   C9 #9         63 64 66 37         0.221       0.000      0.040
 C9   C10  N3   C5 #5         37 64 66 63        -0.265       0.000      0.040
 C1   N1   C2   H1 #17        63 40  1 28        30.321      -0.101     -0.005
 C1   N1   H1   C2 #2         63 40 28  1       -29.175      -0.093     -0.005
 C2   N1   H1   C1 #1          1 40 28 63        29.571      -0.096     -0.005
 C1   N2   C4   C5 #5         63 39  3 63        -1.269       0.001      0.020
 C1   N2   C5   C4 #4         63 39 63  3         1.099       0.001      0.020
 C4   N2   C5   C1 #1          3 39 63 63        -1.359       0.001      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1745


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #13     C2 #2      C3       63  40   1   1     0      43.316     0.045   0.000   0.000   0.250
 C1   N1 #13     C2 #2      C11      63  40   1   1     0     -79.355     0.059   0.000   0.000   0.250
 C1   N1 #13     C2 #2      C12      63  40   1   1     0     161.926     0.052   0.000   0.000   0.250
 C1   N2 #14     C4 #4      C3       63  39   3   1     1      -7.386     0.091   0.000   5.500   0.000
 C1   N2 #14     C4 #4      O1       63  39   3   7     1     176.523     0.020   0.000   5.500   0.000
 C1   N2 #14     C5 #5      C6       63  39  63  37     0    -179.448     0.000   0.000   4.000   0.000
 C1   N2 #14     C5 #5      C10      63  39  63  64     0       0.934     0.001   0.000   4.000   0.000
 C1   N3 #15     C10 #10    C5       63  66  64  63     0       0.047     0.000   0.000   7.000   0.000
 C1   N3 #15     C10 #10    C9       63  66  64  37     0     179.762     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N2        1   1   3  39     2      33.342     0.296   0.000   0.500   0.350
 C2   C3 #3      C4 #4      O1        1   1   3   7     0    -150.742     0.242   0.825   0.139   0.325
 C2   N1 #13     C1 #1      N2        1  40  63  39     0     -18.800     0.374   0.000   3.600   0.000
 C2   N1 #13     C1 #1      N3        1  40  63  66     0     159.474     0.443   0.000   3.600   0.000
 C3   C2 #2      C11 #11    H8        1   1   1   5     0    -179.165     0.000   0.639  -0.630   0.264
 C3   C2 #2      C11 #11    H9        1   1   1   5     0      60.878    -0.006   0.639  -0.630   0.264
 C3   C2 #2      C11 #11    H10       1   1   1   5     0     -59.543     0.013   0.639  -0.630   0.264
 C3   C2 #2      C12 #12    H11       1   1   1   5     0      60.039     0.006   0.639  -0.630   0.264
 C3   C2 #2      C12 #12    H12       1   1   1   5     0     179.354     0.000   0.639  -0.630   0.264
 C3   C2 #2      C12 #12    H13       1   1   1   5     0     -60.315     0.002   0.639  -0.630   0.264
 C3   C2 #2      N1 #13     H1        1   1  40  28     0    -171.079     0.013   0.000   0.000   0.250
 C3   C4 #4      N2 #14     C5        1   3  39  63     1     174.252     0.055   0.000   5.500   0.000
 C4   C3 #3      C2 #2      C11       3   1   1   1     0      71.816    -0.084   0.066  -0.156   0.143
 C4   C3 #3      C2 #2      C12       3   1   1   1     0    -167.564     0.008   0.066  -0.156   0.143
 C4   C3 #3      C2 #2      N1        3   1   1  40     0     -49.786     0.021   0.000   0.000   0.300
 C4   N2 #14     C1 #1      N1        3  39  63  40     0      -1.170     0.002   0.000   4.000   0.000
 C4   N2 #14     C1 #1      N3        3  39  63  66     0    -179.672     0.000   0.000   4.000   0.000
 C4   N2 #14     C5 #5      C6        3  39  63  37     0      -0.867     0.001   0.000   4.000   0.000
 C4   N2 #14     C5 #5      C10       3  39  63  64     0     179.515     0.000   0.000   4.000   0.000
 C5   C6 #6      C7 #7      C8       63  37  37  37     0       0.045     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H5       63  37  37   5     0     179.966     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      C8       63  64  37  37     0       0.047     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      H7       63  64  37   5     0     179.996     0.000   0.000   7.000   0.000
 C5   N2 #14     C1 #1      N1       63  39  63  40     0     177.505     0.008   0.000   4.000   0.000
 C5   N2 #14     C1 #1      N3       63  39  63  66     0      -0.997     0.001   0.000   4.000   0.000
 C5   N2 #14     C4 #4      O1       63  39   3   7     1      -1.839     0.006   0.000   5.500   0.000
 C6   C5 #5      C10 #10    C9       37  63  64  37     0      -0.047     0.000   0.000   7.000   0.000
 C6   C5 #5      C10 #10    N3       37  63  64  66     0     179.699     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0      -0.045     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H6       37  37  37   5     0     179.951     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  63  64     0       0.001     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      N2       37  37  63  39     0    -179.560     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  64     0      -0.002     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H7       37  37  37   5     0    -179.950     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H4       37  37  37   5     0    -179.839     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    N3       37  37  64  66     0    -179.649     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H5       37  37  37   5     0    -179.966     0.000   0.000   7.000   0.000
 C9   C10 #10    C5 #5      N2       37  64  63  39     0     179.624     0.000   0.000   7.000   0.000
 C10  C5 #5      C6 #6      H4       64  63  37   5     0     179.884     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      H6       64  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C10  N3 #15     C1 #1      N1       64  66  63  40     0    -177.810     0.010   0.000   7.000   0.000
 C10  N3 #15     C1 #1      N2       64  66  63  39     0       0.586     0.001   0.000   7.000   0.000
 C11  C2 #2      C3 #3      H2        1   1   1   5     0     -49.899     0.175   0.639  -0.630   0.264
 C11  C2 #2      C3 #3      H3        1   1   1   5     0    -168.781     0.004   0.639  -0.630   0.264
 C11  C2 #2      C12 #12    H11       1   1   1   5     0    -177.686     0.000   0.639  -0.630   0.264
 C11  C2 #2      C12 #12    H12       1   1   1   5     0     -58.371     0.031   0.639  -0.630   0.264
 C11  C2 #2      C12 #12    H13       1   1   1   5     0      61.961    -0.020   0.639  -0.630   0.264
 C11  C2 #2      N1 #13     H1        1   1  40  28     0      66.251     0.007   0.000   0.000   0.250
 C12  C2 #2      C3 #3      H2        1   1   1   5     0      70.722    -0.116   0.639  -0.630   0.264
 C12  C2 #2      C3 #3      H3        1   1   1   5     0     -48.161     0.207   0.639  -0.630   0.264
 C12  C2 #2      C11 #11    H8        1   1   1   5     0      60.007     0.007   0.639  -0.630   0.264
 C12  C2 #2      C11 #11    H9        1   1   1   5     0     -59.950     0.007   0.639  -0.630   0.264
 C12  C2 #2      C11 #11    H10       1   1   1   5     0     179.629     0.000   0.639  -0.630   0.264
 C12  C2 #2      N1 #13     H1        1   1  40  28     0     -52.469     0.010   0.000   0.000   0.250
 N1   C2 #2      C3 #3      H2       40   1   1   5     0    -171.501     0.015   0.000   0.000   0.300
 N1   C2 #2      C3 #3      H3       40   1   1   5     0      69.616     0.019   0.000   0.000   0.300
 N1   C2 #2      C11 #11    H8       40   1   1   5     0     -58.116     0.001   0.000   0.000   0.300
 N1   C2 #2      C11 #11    H9       40   1   1   5     0    -178.073     0.001   0.000   0.000   0.300
 N1   C2 #2      C11 #11    H10      40   1   1   5     0      61.507     0.000   0.000   0.000   0.300
 N1   C2 #2      C12 #12    H11      40   1   1   5     0     -58.352     0.001   0.000   0.000   0.300
 N1   C2 #2      C12 #12    H12      40   1   1   5     0      60.963     0.000   0.000   0.000   0.300
 N1   C2 #2      C12 #12    H13      40   1   1   5     0    -178.706     0.000   0.000   0.000   0.300
 N2   C1 #1      N1 #13     H1       39  63  40  28     0    -164.882     0.245   0.000   3.600   0.000
 N2   C4 #4      C3 #3      H2       39   3   1   5     2     156.187     0.201   0.000   0.500   0.350
 N2   C4 #4      C3 #3      H3       39   3   1   5     2     -88.460     0.661   0.000   0.500   0.350
 N2   C5 #5      C6 #6      H4       39  63  37   5     0       0.323     0.000   0.000   7.000   0.000
 N2   C5 #5      C10 #10    N3       39  63  64  66     0      -0.630     0.001   0.000   7.000   0.000
 N3   C1 #1      N1 #13     H1       66  63  40  28     0      13.392     0.193   0.000   3.600   0.000
 N3   C10 #10    C9 #9      H7       66  64  37   5     0       0.300     0.000   0.000   7.000   0.000
 O1   C4 #4      C3 #3      H2        7   3   1   5     0     -27.898     0.484   0.659  -1.407   0.308
 O1   C4 #4      C3 #3      H3        7   3   1   5     0      87.455    -0.927   0.659  -1.407   0.308
 H4   C6 #6      C7 #7      H5        5  37  37   5     0       0.082     0.000   0.000   7.000   0.000
 H5   C7 #7      C8 #8      H6        5  37  37   5     0       0.031     0.000   0.000   7.000   0.000
 H6   C8 #8      C9 #9      H7        5  37  37   5     0       0.053     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.8870


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.844    26.793    58.710   -31.917   -25.993     0.044

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #3      C1 #1       2.801    2.854    4.348   -1.495    1.441  4.075  0.067 
 C5 #5      C2 #2       4.140   -0.066    0.054   -0.120   -4.435  4.075  0.067 
 C5 #5      C3 #3       3.785   -0.047    0.169   -0.216   -0.601  4.075  0.067 
 C6 #6      C1 #1       3.609    0.069    0.429   -0.360   -2.762  4.193  0.068 
 C6 #6      C3 #3       4.693   -0.042    0.011   -0.053   -0.641  4.075  0.067 
 C6 #6      C4 #4       3.229    0.506    1.131   -0.625   -5.902  4.095  0.067 
 C7 #7      C1 #1       4.533   -0.057    0.025   -0.081   -2.940  4.193  0.068 
 C7 #7      C4 #4       4.595   -0.048    0.015   -0.063   -5.555  4.095  0.067 
 C8 #8      C1 #1       4.496   -0.058    0.027   -0.086   -2.964  4.193  0.068 
 C8 #8      C5 #5       2.766    4.373    6.350   -1.977    2.011  4.193  0.068 
 C9 #9      C1 #1       3.503    0.169    0.606   -0.437   -2.844  4.193  0.068 
 C9 #9      C6 #6       2.836    3.433    5.122   -1.689    1.942  4.193  0.068 
 C10 #10    C2 #2       4.485   -0.052    0.019   -0.071    6.141  4.075  0.067 
 C10 #10    C3 #3       4.550   -0.049    0.016   -0.065    1.001  4.075  0.067 
 C10 #10    C4 #4       3.565    0.040    0.370   -0.330    8.108  4.095  0.067 
 C10 #10    C7 #7       2.791    4.017    5.886   -1.869   -2.988  4.193  0.068 
 C11 #11    C1 #1       3.133    0.736    1.466   -0.730    0.000  4.075  0.067 
 C11 #11    C4 #4       3.162    0.418    1.002   -0.585    0.000  3.961  0.068 
 C11 #11    C5 #5       4.564   -0.048    0.015   -0.063    0.000  4.075  0.067 
 C12 #12    C1 #1       3.676   -0.020    0.241   -0.260    0.000  4.075  0.067 
 C12 #12    C4 #4       3.860   -0.066    0.094   -0.160    0.000  3.961  0.068 
 N1 #13     C4 #4       2.852    1.681    2.804   -1.124  -37.930  3.938  0.070 
 N1 #13     C5 #5       3.505    0.058    0.409   -0.351    9.061  4.055  0.068 
 N1 #13     C10 #10     3.449    0.104    0.494   -0.389  -13.797  4.055  0.068 
 N2 #14     C2 #2       2.798    2.237    3.556   -1.320    9.495  3.961  0.070 
 N2 #14     C7 #7       3.745   -0.036    0.211   -0.247   -2.896  4.095  0.069 
 N2 #14     C8 #8       4.119   -0.069    0.064   -0.133   -3.515  4.095  0.069 
 N2 #14     C9 #9       3.528    0.067    0.430   -0.363   -3.071  4.095  0.069 
 N2 #14     C11 #11     3.402    0.077    0.453   -0.376    0.000  3.961  0.070 
 N2 #14     C12 #12     4.214   -0.062    0.031   -0.093    0.000  3.961  0.070 
 N3 #15     C2 #2       3.647   -0.063    0.112   -0.175  -14.057  3.795  0.067 
 N3 #15     C3 #3       4.100   -0.056    0.025   -0.081   -2.759  3.795  0.067 
 N3 #15     C4 #4       3.558   -0.049    0.164   -0.213  -20.211  3.823  0.067 
 N3 #15     C6 #6       3.613   -0.032    0.196   -0.227    5.766  3.955  0.063 
 N3 #15     C7 #7       4.149   -0.058    0.034   -0.092    6.706  3.955  0.063 
 N3 #15     C8 #8       3.730   -0.053    0.132   -0.184    5.587  3.955  0.063 
 N3 #15     C11 #11     4.170   -0.053    0.020   -0.073    0.000  3.795  0.067 
 O1 #16     C1 #1       3.553   -0.024    0.205   -0.229  -10.657  3.916  0.061 
 O1 #16     C2 #2       3.658   -0.065    0.090   -0.156  -14.131  3.747  0.067 
 O1 #16     C5 #5       2.897    1.131    1.987   -0.856    7.303  3.916  0.061 
 O1 #16     C6 #6       3.061    0.527    1.129   -0.601    9.126  3.916  0.061 
 O1 #16     C7 #7       4.453   -0.041    0.011   -0.052    6.306  3.916  0.061 
 O1 #16     C10 #10     4.198   -0.052    0.025   -0.077  -10.122  3.916  0.061 
 O1 #16     C11 #11     4.069   -0.055    0.023   -0.077    0.000  3.747  0.067 
 O1 #16     N1 #13      4.074   -0.055    0.021   -0.077   39.156  3.717  0.070 
 H1 #17     C3 #3       3.374   -0.032    0.023   -0.054    1.775  3.276  0.033 
 H1 #17     C11 #11     2.795    0.046    0.232   -0.186    0.000  3.276  0.033 
 H1 #17     C12 #12     2.656    0.154    0.412   -0.258    0.000  3.276  0.033 
 H1 #17     N2 #14      3.252   -0.034    0.041   -0.075    8.875  3.299  0.034 
 H1 #17     N3 #15      2.579   -0.017    0.012   -0.029  -21.425  2.494  0.018 
 H2 #18     C1 #1       3.810   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H2 #18     C11 #11     2.717    0.400    0.746   -0.346    0.000  3.599  0.028 
 H2 #18     C12 #12     2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H2 #18     N1 #13      3.389   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H2 #18     N2 #14      3.318   -0.014    0.088   -0.103    0.000  3.633  0.028 
 H2 #18     O1 #16      2.599    0.253    0.581   -0.328    0.000  3.280  0.036 
 H3 #19     C1 #1       3.174    0.059    0.215   -0.157    0.000  3.793  0.025 
 H3 #19     C11 #11     3.490   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H3 #19     C12 #12     2.661    0.526    0.922   -0.396    0.000  3.599  0.028 
 H3 #19     N1 #13      2.778    0.268    0.566   -0.298    0.000  3.563  0.030 
 H3 #19     N2 #14      2.894    0.181    0.429   -0.248    0.000  3.633  0.028 
 H3 #19     O1 #16      2.891    0.008    0.173   -0.164    0.000  3.280  0.036 
 H4 #20     C4 #4       3.113    0.033    0.183   -0.150    8.159  3.633  0.027 
 H4 #20     C8 #8       3.421   -0.007    0.089   -0.096   -1.615  3.793  0.025 
 H4 #20     C9 #9       3.922   -0.024    0.016   -0.039   -1.881  3.793  0.025 
 H4 #20     C10 #10     3.437   -0.009    0.084   -0.093    2.434  3.793  0.025 
 H4 #20     N2 #14      2.927    0.149    0.380   -0.231    3.692  3.633  0.028 
 H4 #20     O1 #16      2.539    0.363    0.743   -0.380  -10.966  3.280  0.036 
 H5 #21     C5 #5       3.383   -0.002    0.102   -0.104   -1.650  3.793  0.025 
 H5 #21     C9 #9       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H5 #21     C10 #10     3.879   -0.024    0.018   -0.042    2.880  3.793  0.025 
 H5 #21     H4 #20      2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 H6 #22     C5 #5       3.854   -0.024    0.020   -0.044   -1.934  3.793  0.025 
 H6 #22     C6 #6       3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H6 #22     C10 #10     3.400   -0.004    0.096   -0.100    2.460  3.793  0.025 
 H6 #22     H5 #21      2.472    0.059    0.201   -0.142    2.222  2.970  0.022 
 H7 #23     C1 #1       4.026   -0.022    0.011   -0.033    3.306  3.793  0.025 
 H7 #23     C5 #5       3.400   -0.004    0.096   -0.100   -1.642  3.793  0.025 
 H7 #23     C6 #6       3.920   -0.024    0.016   -0.040   -1.882  3.793  0.025 
 H7 #23     C7 #7       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H7 #23     N3 #15      2.814    0.083    0.299   -0.216   -7.374  3.368  0.034 
 H7 #23     H6 #22      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H8 #24     C1 #1       3.524   -0.017    0.062   -0.079    0.000  3.793  0.025 
 H8 #24     C3 #3       3.499   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H8 #24     C12 #12     2.752    0.337    0.656   -0.320    0.000  3.599  0.028 
 H8 #24     N1 #13      2.709    0.386    0.737   -0.351    0.000  3.563  0.030 
 H8 #24     H1 #17      2.633   -0.018    0.044   -0.062    0.000  2.792  0.021 
 H9 #25     C3 #3       2.811    0.246    0.525   -0.279    0.000  3.599  0.028 
 H9 #25     C4 #4       3.597   -0.027    0.031   -0.059    0.000  3.633  0.027 
 H9 #25     C12 #12     2.751    0.337    0.657   -0.320    0.000  3.599  0.028 
 H9 #25     N1 #13      3.409   -0.027    0.052   -0.079    0.000  3.563  0.030 
 H9 #25     H2 #18      2.539    0.028    0.148   -0.120    0.000  2.970  0.022 
 H10 #26    C1 #1       2.940    0.241    0.497   -0.256    0.000  3.793  0.025 
 H10 #26    C3 #3       2.817    0.239    0.514   -0.275    0.000  3.599  0.028 
 H10 #26    C4 #4       2.878    0.193    0.442   -0.249    0.000  3.633  0.027 
 H10 #26    C5 #5       3.920   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H10 #26    C12 #12     3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H10 #26    N1 #13      2.751    0.309    0.627   -0.318    0.000  3.563  0.030 
 H10 #26    N2 #14      2.969    0.114    0.325   -0.211    0.000  3.633  0.028 
 H10 #26    H2 #18      3.036   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H11 #27    C1 #1       3.857   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H11 #27    C3 #3       2.761    0.321    0.633   -0.313    0.000  3.599  0.028 
 H11 #27    C11 #11     3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #27    N1 #13      2.677    0.453    0.832   -0.379    0.000  3.563  0.030 
 H11 #27    H1 #17      2.941   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H11 #27    H3 #19      2.461    0.065    0.211   -0.147    0.000  2.970  0.022 
 H12 #28    C1 #1       4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H12 #28    C3 #3       3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H12 #28    C11 #11     2.741    0.355    0.682   -0.327    0.000  3.599  0.028 
 H12 #28    N1 #13      2.697    0.409    0.770   -0.361    0.000  3.563  0.030 
 H12 #28    H1 #17      2.502   -0.004    0.083   -0.086    0.000  2.792  0.021 
 H12 #28    H8 #24      2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H12 #28    H9 #25      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H13 #29    C3 #3       2.763    0.318    0.630   -0.312    0.000  3.599  0.028 
 H13 #29    C11 #11     2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H13 #29    N1 #13      3.388   -0.026    0.056   -0.083    0.000  3.563  0.030 
 H13 #29    H2 #18      2.657   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H13 #29    H3 #19      2.963   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H13 #29    H8 #24      3.129   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H13 #29    H9 #25      2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VOBWOY

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    S1 #2        18    O1 #3        32    O2 #4        32
 N1 #5        43    C2 #6         1    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 H1 #13        5    H2 #14        5    H3 #15       28    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     S1 #2       SO2N   O1 #3       O2S    O2 #4       O2S 
 N1 #5       NSO2   C2 #6       CR     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 H1 #13      HC     H2 #14      HC     H3 #15      HNSO   H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.249    S1 #2      1.333    O1 #3     -0.650    O2 #4     -0.650
 N1 #5     -0.914    C2 #6      0.499    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.150    C7 #11    -0.143    C8 #12    -0.143
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.420    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.150    H7 #19     0.150    H8 #20     0.150
 H9 #21     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    S1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 N1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -25.40316
 
 Bond Stretching          2.63295
 Angle Bending            4.13736
 Out-of-Plane Bending     0.03969
 Stretch-Bend             0.28275
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.31995
     Total Torsion       -0.31995
 Nonbonded
     vdW Repulsion       39.71290
     vdW Attraction     -20.44349
     Net vdW             19.26941
 Electrostatic          -51.44538
 
     RMS gradient =  2.45E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      S1 #2          1   18     0      1.785    1.772    0.013     0.041     3.258
 C1 #1      C7 #11         1   37     0      1.511    1.486    0.025     0.208     4.957
 C1 #1      H1 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #1      H2 #14         1    5     0      1.095    1.093    0.002     0.001     4.766
 S1 #2      O1 #3         18   32     0      1.447    1.450   -0.003     0.006    10.748
 S1 #2      O2 #4         18   32     0      1.446    1.450   -0.004     0.011    10.748
 S1 #2      N1 #5         18   43     0      1.676    1.710   -0.034     0.288     3.301
 N1 #5      C2 #6         43    1     0      1.460    1.472   -0.012     0.043     3.971
 N1 #5      H3 #15        43   28     0      1.019    1.028   -0.009     0.039     6.265
 C2 #6      C8 #12         1   37     0      1.511    1.486    0.025     0.205     4.957
 C2 #6      H4 #16         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #6      H5 #17         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #7      C4 #8         37   37     0      1.394    1.374    0.020     0.151     5.573
 C3 #7      C8 #12        37   37     0      1.408    1.374    0.034     0.428     5.573
 C3 #7      H6 #18        37    5     0      1.089    1.084    0.005     0.010     5.306
 C4 #8      C5 #9         37   37     0      1.389    1.374    0.015     0.085     5.573
 C4 #8      H7 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #9      C6 #10        37   37     0      1.394    1.374    0.020     0.155     5.573
 C5 #9      H8 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #10     C7 #11        37   37     0      1.409    1.374    0.035     0.455     5.573
 C6 #10     H9 #21        37    5     0      1.089    1.084    0.005     0.011     5.306
 C7 #11     C8 #12        37   37     0      1.410    1.374    0.036     0.479     5.573

      TOTAL BOND STRAIN ENERGY =     2.6330


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C1 #1      C7    18    1   37    0     112.568    104.390      8.178      1.663      1.203
 S1   C1 #1      H1    18    1    5    0     106.524    106.855     -0.331      0.002      0.663
 S1   C1 #1      H2    18    1    5    0     107.310    106.855      0.455      0.003      0.663
 C7   C1 #1      H1    37    1    5    0     111.188    109.491      1.697      0.039      0.627
 C7   C1 #1      H2    37    1    5    0     109.477    109.491     -0.014      0.000      0.627
 H1   C1 #1      H2     5    1    5    0     109.648    108.836      0.812      0.007      0.516
 C1   S1 #2      O1     1   18   32    0     108.163    107.066      1.097      0.038      1.446
 C1   S1 #2      O2     1   18   32    0     109.573    107.066      2.507      0.196      1.446
 C1   S1 #2      N1     1   18   43    0     101.721     98.014      3.707      0.425      1.449
 O1   S1 #2      O2    32   18   32    0     121.457    120.924      0.533      0.010      1.569
 O1   S1 #2      N1    32   18   43    0     105.998    108.548     -2.550      0.228      1.569
 O2   S1 #2      N1    32   18   43    0     108.106    108.548     -0.442      0.007      1.569
 S1   N1 #5      C2    18   43    1    0     114.359    115.011     -0.652      0.010      1.116
 S1   N1 #5      H3    18   43   28    0     112.594    116.881     -4.287      0.261      0.628
 C2   N1 #5      H3     1   43   28    0     115.798    113.739      2.059      0.059      0.646
 N1   C2 #6      C8    43    1   37    0     114.156    111.478      2.678      0.166      1.074
 N1   C2 #6      H4    43    1    5    0     109.508    109.083      0.425      0.003      0.692
 N1   C2 #6      H5    43    1    5    0     107.033    109.083     -2.050      0.065      0.692
 C8   C2 #6      H4    37    1    5    0     109.393    109.491     -0.098      0.000      0.627
 C8   C2 #6      H5    37    1    5    0     109.082    109.491     -0.409      0.002      0.627
 H4   C2 #6      H5     5    1    5    0     107.439    108.836     -1.397      0.022      0.516
 C4   C3 #7      C8    37   37   37    0     121.127    119.977      1.150      0.019      0.669
 C4   C3 #7      H6    37   37    5    0     118.640    120.571     -1.931      0.047      0.563
 C8   C3 #7      H6    37   37    5    0     120.232    120.571     -0.339      0.001      0.563
 C3   C4 #8      C5    37   37   37    0     119.810    119.977     -0.167      0.000      0.669
 C3   C4 #8      H7    37   37    5    0     120.106    120.571     -0.465      0.003      0.563
 C5   C4 #8      H7    37   37    5    0     120.084    120.571     -0.487      0.003      0.563
 C4   C5 #9      C6    37   37   37    0     119.847    119.977     -0.130      0.000      0.669
 C4   C5 #9      H8    37   37    5    0     120.076    120.571     -0.495      0.003      0.563
 C6   C5 #9      H8    37   37    5    0     120.077    120.571     -0.494      0.003      0.563
 C5   C6 #10     C7    37   37   37    0     121.201    119.977      1.224      0.022      0.669
 C5   C6 #10     H9    37   37    5    0     118.530    120.571     -2.041      0.052      0.563
 C7   C6 #10     H9    37   37    5    0     120.269    120.571     -0.302      0.001      0.563
 C1   C7 #11     C6     1   37   37    0     116.839    120.419     -3.580      0.231      0.803
 C1   C7 #11     C8     1   37   37    0     124.226    120.419      3.807      0.248      0.803
 C6   C7 #11     C8    37   37   37    0     118.860    119.977     -1.117      0.018      0.669
 C2   C8 #12     C3     1   37   37    0     117.631    120.419     -2.788      0.140      0.803
 C2   C8 #12     C7     1   37   37    0     123.159    120.419      2.740      0.130      0.803
 C3   C8 #12     C7    37   37   37    0     119.134    119.977     -0.843      0.010      0.669

     TOTAL ANGLE STRAIN ENERGY =     4.1374


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C1 #1      C7    18    1   37    0     112.568      8.178      0.013      0.137      0.500
 C7   C1 #1      S1    37    1   18    0     112.568      8.178      0.025      0.152      0.300
 S1   C1 #1      H1    18    1    5    0     106.524     -0.331      0.013     -0.002      0.218
 H1   C1 #1      S1     5    1   18    0     106.524     -0.331      0.002      0.000      0.121
 S1   C1 #1      H2    18    1    5    0     107.310      0.455      0.013      0.003      0.218
 H2   C1 #1      S1     5    1   18    0     107.310      0.455      0.002      0.000      0.121
 C7   C1 #1      H1    37    1    5    0     111.188      1.697      0.025      0.030      0.287
 H1   C1 #1      C7     5    1   37    0     111.188      1.697      0.002      0.001      0.074
 C7   C1 #1      H2    37    1    5    0     109.477     -0.014      0.025      0.000      0.287
 H2   C1 #1      C7     5    1   37    0     109.477     -0.014      0.002      0.000      0.074
 H1   C1 #1      H2     5    1    5    0     109.648      0.812      0.002      0.000      0.115
 H2   C1 #1      H1     5    1    5    0     109.648      0.812      0.002      0.000      0.115
 C1   S1 #2      O1     1   18   32    0     108.163      1.097      0.013     -0.003     -0.091
 O1   S1 #2      C1    32   18    1    0     108.163      1.097     -0.003     -0.003      0.390
 C1   S1 #2      O2     1   18   32    0     109.573      2.507      0.013     -0.008     -0.091
 O2   S1 #2      C1    32   18    1    0     109.573      2.507     -0.004     -0.009      0.390
 C1   S1 #2      N1     1   18   43    0     101.721      3.707      0.013     -0.001     -0.008
 N1   S1 #2      C1    43   18    1    0     101.721      3.707     -0.034     -0.190      0.607
 O1   S1 #2      O2    32   18   32    0     121.457      0.533     -0.003     -0.002      0.404
 O2   S1 #2      O1    32   18   32    0     121.457      0.533     -0.004     -0.002      0.404
 O1   S1 #2      N1    32   18   43    0     105.998     -2.550     -0.003      0.007      0.384
 N1   S1 #2      O1    43   18   32    0     105.998     -2.550     -0.034      0.061      0.281
 O2   S1 #2      N1    32   18   43    0     108.106     -0.442     -0.004      0.002      0.384
 N1   S1 #2      O2    43   18   32    0     108.106     -0.442     -0.034      0.010      0.281
 S1   N1 #5      C2    18   43    1    0     114.359     -0.652     -0.034      0.028      0.500
 C2   N1 #5      S1     1   43   18    0     114.359     -0.652     -0.012      0.006      0.300
 S1   N1 #5      H3    18   43   28    0     112.594     -4.287     -0.034      0.127      0.350
 H3   N1 #5      S1    28   43   18    0     112.594     -4.287     -0.009      0.005      0.050
 C2   N1 #5      H3     1   43   28    0     115.798      2.059     -0.012     -0.019      0.300
 H3   N1 #5      C2    28   43    1    0     115.798      2.059     -0.009     -0.005      0.100
 N1   C2 #6      C8    43    1   37    0     114.156      2.678     -0.012     -0.025      0.300
 C8   C2 #6      N1    37    1   43    0     114.156      2.678      0.025      0.050      0.300
 N1   C2 #6      H4    43    1    5    0     109.508      0.425     -0.012     -0.004      0.300
 H4   C2 #6      N1     5    1   43    0     109.508      0.425      0.003      0.000      0.100
 N1   C2 #6      H5    43    1    5    0     107.033     -2.050     -0.012      0.019      0.300
 H5   C2 #6      N1     5    1   43    0     107.033     -2.050      0.004     -0.002      0.100
 C8   C2 #6      H4    37    1    5    0     109.393     -0.098      0.025     -0.002      0.287
 H4   C2 #6      C8     5    1   37    0     109.393     -0.098      0.003      0.000      0.074
 C8   C2 #6      H5    37    1    5    0     109.082     -0.409      0.025     -0.007      0.287
 H5   C2 #6      C8     5    1   37    0     109.082     -0.409      0.004      0.000      0.074
 H4   C2 #6      H5     5    1    5    0     107.439     -1.397      0.003     -0.001      0.115
 H5   C2 #6      H4     5    1    5    0     107.439     -1.397      0.004     -0.002      0.115
 C4   C3 #7      C8    37   37   37    0     121.127      1.150      0.020     -0.024     -0.411
 C8   C3 #7      C4    37   37   37    0     121.127      1.150      0.034     -0.040     -0.411
 C4   C3 #7      H6    37   37    5    0     118.640     -1.931      0.020     -0.024      0.250
 H6   C3 #7      C4     5   37   37    0     118.640     -1.931      0.005     -0.007      0.279
 C8   C3 #7      H6    37   37    5    0     120.232     -0.339      0.034     -0.007      0.250
 H6   C3 #7      C8     5   37   37    0     120.232     -0.339      0.005     -0.001      0.279
 C3   C4 #8      C5    37   37   37    0     119.810     -0.167      0.020      0.003     -0.411
 C5   C4 #8      C3    37   37   37    0     119.810     -0.167      0.015      0.003     -0.411
 C3   C4 #8      H7    37   37    5    0     120.106     -0.465      0.020     -0.006      0.250
 H7   C4 #8      C3     5   37   37    0     120.106     -0.465      0.003     -0.001      0.279
 C5   C4 #8      H7    37   37    5    0     120.084     -0.487      0.015     -0.005      0.250
 H7   C4 #8      C5     5   37   37    0     120.084     -0.487      0.003     -0.001      0.279
 C4   C5 #9      C6    37   37   37    0     119.847     -0.130      0.015      0.002     -0.411
 C6   C5 #9      C4    37   37   37    0     119.847     -0.130      0.020      0.003     -0.411
 C4   C5 #9      H8    37   37    5    0     120.076     -0.495      0.015     -0.005      0.250
 H8   C5 #9      C4     5   37   37    0     120.076     -0.495      0.003     -0.001      0.279
 C6   C5 #9      H8    37   37    5    0     120.077     -0.494      0.020     -0.006      0.250
 H8   C5 #9      C6     5   37   37    0     120.077     -0.494      0.003     -0.001      0.279
 C5   C6 #10     C7    37   37   37    0     121.201      1.224      0.020     -0.025     -0.411
 C7   C6 #10     C5    37   37   37    0     121.201      1.224      0.035     -0.044     -0.411
 C5   C6 #10     H9    37   37    5    0     118.530     -2.041      0.020     -0.026      0.250
 H9   C6 #10     C5     5   37   37    0     118.530     -2.041      0.005     -0.008      0.279
 C7   C6 #10     H9    37   37    5    0     120.269     -0.302      0.035     -0.007      0.250
 H9   C6 #10     C7     5   37   37    0     120.269     -0.302      0.005     -0.001      0.279
 C1   C7 #11     C6     1   37   37    0     116.839     -3.580      0.025     -0.108      0.485
 C6   C7 #11     C1    37   37    1    0     116.839     -3.580      0.035     -0.098      0.311
 C1   C7 #11     C8     1   37   37    0     124.226      3.807      0.025      0.115      0.485
 C8   C7 #11     C1    37   37    1    0     124.226      3.807      0.036      0.107      0.311
 C6   C7 #11     C8    37   37   37    0     118.860     -1.117      0.035      0.040     -0.411
 C8   C7 #11     C6    37   37   37    0     118.860     -1.117      0.036      0.041     -0.411
 C2   C8 #12     C3     1   37   37    0     117.631     -2.788      0.025     -0.084      0.485
 C3   C8 #12     C2    37   37    1    0     117.631     -2.788      0.034     -0.074      0.311
 C2   C8 #12     C7     1   37   37    0     123.159      2.740      0.025      0.082      0.485
 C7   C8 #12     C2    37   37    1    0     123.159      2.740      0.036      0.077      0.311
 C3   C8 #12     C7    37   37   37    0     119.134     -0.843      0.034      0.029     -0.411
 C7   C8 #12     C3    37   37   37    0     119.134     -0.843      0.036      0.031     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2828


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   C2   H3 #15        18 43  1 28        40.843       0.000      0.000
 S1   N1   H3   C2 #6         18 43 28  1       -40.188       0.000      0.000
 C2   N1   H3   S1 #2          1 43 28 18        41.431       0.000      0.000
 C4   C3   C8   H6 #18        37 37 37  5         0.236       0.000      0.015
 C4   C3   H6   C8 #12        37 37  5 37        -0.230       0.000      0.015
 C8   C3   H6   C4 #8         37 37  5 37         0.234       0.000      0.015
 C3   C4   C5   H7 #19        37 37 37  5        -0.221       0.000      0.015
 C3   C4   H7   C5 #9         37 37  5 37         0.222       0.000      0.015
 C5   C4   H7   C3 #7         37 37  5 37        -0.222       0.000      0.015
 C4   C5   C6   H8 #20        37 37 37  5        -0.159       0.000      0.015
 C4   C5   H8   C6 #10        37 37  5 37         0.159       0.000      0.015
 C6   C5   H8   C4 #8         37 37  5 37        -0.159       0.000      0.015
 C5   C6   C7   H9 #21        37 37 37  5        -0.148       0.000      0.015
 C5   C6   H9   C7 #11        37 37  5 37         0.144       0.000      0.015
 C7   C6   H9   C5 #9         37 37  5 37        -0.147       0.000      0.015
 C1   C7   C6   C8 #12         1 37 37 37         2.643       0.006      0.040
 C1   C7   C8   C6 #10         1 37 37 37        -2.852       0.007      0.040
 C6   C7   C8   C1 #1         37 37 37  1         2.693       0.006      0.040
 C2   C8   C3   C7 #11         1 37 37 37         2.687       0.006      0.040
 C2   C8   C7   C3 #7          1 37 37 37        -2.843       0.007      0.040
 C3   C8   C7   C2 #6         37 37 37  1         2.725       0.007      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0397


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   S1 #2      N1 #5      C2        1  18  43   1     0      60.816    -1.047  -0.914  -0.482   0.179
 C1   S1 #2      N1 #5      H3        1  18  43  28     0     -74.083    -2.663  -1.508  -1.816  -0.175
 C1   C7 #11     C6 #10     C5        1  37  37  37     0    -178.221     0.007   0.000   7.000   0.000
 C1   C7 #11     C6 #10     H9        1  37  37   5     0       1.951     0.008   0.000   7.000   0.000
 C1   C7 #11     C8 #12     C2        1  37  37   1     0      -4.761     0.048   0.000   7.000   0.000
 C1   C7 #11     C8 #12     C3        1  37  37  37     0     178.495     0.005   0.000   7.000   0.000
 S1   C1 #1      C7 #11     C6       18   1  37  37     0    -165.166     0.029   0.000   0.000   0.200
 S1   C1 #1      C7 #11     C8       18   1  37  37     0      18.031     0.159   0.000   0.000   0.200
 S1   N1 #5      C2 #6      C8       18  43   1  37     0     -52.781     0.005   0.000   0.000   0.150
 S1   N1 #5      C2 #6      H4       18  43   1   5     0      70.242    -0.574   0.357  -0.918   0.000
 S1   N1 #5      C2 #6      H5       18  43   1   5     0    -173.586    -0.010   0.357  -0.918   0.000
 O1   S1 #2      C1 #1      C7       32  18   1  37     0    -152.772     0.043   0.000   0.000   0.100
 O1   S1 #2      C1 #1      H1       32  18   1   5     0      85.117     0.726   0.000   0.585   0.388
 O1   S1 #2      C1 #1      H2       32  18   1   5     0     -32.259     0.338   0.000   0.585   0.388
 O1   S1 #2      N1 #5      C2       32  18  43   1     0     173.812     0.059   1.588   1.499   1.410
 O1   S1 #2      N1 #5      H3       32  18  43  28     0      38.913     0.604   0.528   0.342   0.000
 O2   S1 #2      C1 #1      C7       32  18   1  37     0      72.838     0.011   0.000   0.000   0.100
 O2   S1 #2      C1 #1      H1       32  18   1   5     0     -49.273     0.366   0.000   0.585   0.388
 O2   S1 #2      C1 #1      H2       32  18   1   5     0    -166.649     0.077   0.000   0.585   0.388
 O2   S1 #2      N1 #5      C2       32  18  43   1     0     -54.513     2.278   1.588   1.499   1.410
 O2   S1 #2      N1 #5      H3       32  18  43  28     0     170.589     0.013   0.528   0.342   0.000
 N1   S1 #2      C1 #1      C7       43  18   1  37     0     -41.407     0.022   0.000   0.000   0.100
 N1   S1 #2      C1 #1      H1       43  18   1   5     0    -163.518    -0.012   0.000  -0.412   0.121
 N1   S1 #2      C1 #1      H2       43  18   1   5     0      79.106    -0.369   0.000  -0.412   0.121
 N1   C2 #6      C8 #12     C3       43   1  37  37     0    -161.953     0.041   0.000   0.000   0.200
 N1   C2 #6      C8 #12     C7       43   1  37  37     0      21.257     0.144   0.000   0.000   0.200
 C2   C8 #12     C3 #7      C4        1  37  37  37     0    -178.255     0.006   0.000   7.000   0.000
 C2   C8 #12     C3 #7      H6        1  37  37   5     0       1.472     0.005   0.000   7.000   0.000
 C2   C8 #12     C7 #11     C6        1  37  37  37     0     178.496     0.005   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0       0.218     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H8       37  37  37   5     0    -179.966     0.000   0.000   7.000   0.000
 C3   C8 #12     C2 #6      H4       37  37   1   5     0      74.962    -0.335   0.000  -0.420   0.391
 C3   C8 #12     C2 #6      H5       37  37   1   5     0     -42.293    -0.112   0.000  -0.420   0.391
 C3   C8 #12     C7 #11     C6       37  37  37  37     0       1.752     0.007   0.000   7.000   0.000
 C4   C3 #7      C8 #12     C7       37  37  37  37     0      -1.331     0.004   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0       0.245     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H9       37  37  37   5     0    -179.923     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      C8       37  37  37  37     0       0.334     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H6       37  37  37   5     0    -179.397     0.001   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0      -1.238     0.003   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H7       37  37  37   5     0    -179.526     0.000   0.000   7.000   0.000
 C6   C7 #11     C1 #1      H1       37  37   1   5     0     -45.731    -0.163   0.000  -0.420   0.391
 C6   C7 #11     C1 #1      H2       37  37   1   5     0      75.575    -0.332   0.000  -0.420   0.391
 C7   C6 #10     C5 #9      H8       37  37  37   5     0    -179.571     0.000   0.000   7.000   0.000
 C7   C8 #12     C2 #6      H4       37  37   1   5     0    -101.828    -0.093   0.000  -0.420   0.391
 C7   C8 #12     C2 #6      H5       37  37   1   5     0     140.916     0.118   0.000  -0.420   0.391
 C7   C8 #12     C3 #7      H6       37  37  37   5     0     178.395     0.005   0.000   7.000   0.000
 C8   C2 #6      N1 #5      H3       37   1  43  28     0      80.635     0.040   0.000   0.000   0.150
 C8   C3 #7      C4 #8      H7       37  37  37   5     0    -179.922     0.000   0.000   7.000   0.000
 C8   C7 #11     C1 #1      H1       37  37   1   5     0     137.466     0.123   0.000  -0.420   0.391
 C8   C7 #11     C1 #1      H2       37  37   1   5     0    -101.228    -0.100   0.000  -0.420   0.391
 C8   C7 #11     C6 #10     H9       37  37  37   5     0     178.933     0.002   0.000   7.000   0.000
 H3   N1 #5      C2 #6      H4       28  43   1   5     0    -156.343     0.167  -0.249   0.382   0.343
 H3   N1 #5      C2 #6      H5       28  43   1   5     0     -40.171     0.024  -0.249   0.382   0.343
 H6   C3 #7      C4 #8      H7        5  37  37   5     0       0.347     0.000   0.000   7.000   0.000
 H7   C4 #8      C5 #9      H8        5  37  37   5     0       0.290     0.000   0.000   7.000   0.000
 H8   C5 #9      C6 #10     H9        5  37  37   5     0       0.260     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.3199


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -32.176    19.269    39.713   -20.443   -51.445     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #6      C1 #1       3.088    0.560    1.217   -0.657    9.855  3.938  0.068 
 C2 #6      O1 #3       3.814   -0.069    0.065   -0.133  -20.912  3.795  0.069 
 C2 #6      O2 #4       2.996    0.511    1.151   -0.640  -26.529  3.795  0.069 
 C3 #7      C1 #1       3.849   -0.056    0.137   -0.193   -2.383  4.075  0.067 
 C3 #7      S1 #2       4.455   -0.109    0.045   -0.155  -14.735  4.100  0.133 
 C3 #7      N1 #5       3.757   -0.046    0.178   -0.224    8.967  4.055  0.068 
 C4 #8      C1 #1       4.323   -0.059    0.031   -0.090   -2.833  4.075  0.067 
 C4 #8      C2 #6       3.796   -0.049    0.162   -0.211   -4.849  4.075  0.067 
 C5 #9      C1 #1       3.790   -0.048    0.166   -0.213   -2.419  4.075  0.067 
 C5 #9      C2 #6       4.320   -0.059    0.031   -0.091   -5.690  4.075  0.067 
 C6 #10     S1 #2       4.040   -0.133    0.161   -0.294  -12.172  4.100  0.133 
 C6 #10     O2 #4       4.469   -0.045    0.013   -0.058    7.164  3.955  0.064 
 C6 #10     N1 #5       4.318   -0.060    0.030   -0.090   10.420  4.055  0.068 
 C6 #10     C2 #6       3.840   -0.055    0.141   -0.196   -4.794  4.075  0.067 
 C6 #10     C3 #7       2.775    4.233    6.168   -1.935    1.983  4.193  0.068 
 C7 #11     O1 #3       3.896   -0.064    0.078   -0.142    5.887  3.955  0.064 
 C7 #11     O2 #4       3.287    0.182    0.610   -0.429    6.962  3.955  0.064 
 C7 #11     N1 #5       2.920    1.748    2.883   -1.134   10.995  4.055  0.068 
 C7 #11     C4 #8       2.815    3.690    5.459   -1.769    1.871  4.193  0.068 
 C8 #12     S1 #2       3.059    2.229    4.007   -1.778  -15.323  4.100  0.133 
 C8 #12     O1 #3       4.327   -0.051    0.020   -0.071    7.077  3.955  0.064 
 C8 #12     O2 #4       3.454    0.033    0.344   -0.311    8.840  3.955  0.064 
 C8 #12     C5 #9       2.812    3.730    5.512   -1.781    1.873  4.193  0.068 
 H1 #13     O1 #3       3.039   -0.011    0.124   -0.135    0.000  3.368  0.034 
 H1 #13     O2 #4       2.785    0.108    0.345   -0.237    0.000  3.368  0.034 
 H1 #13     N1 #5       3.611   -0.029    0.025   -0.054    0.000  3.563  0.030 
 H1 #13     C5 #9       4.059   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H1 #13     C6 #10      2.701    0.719    1.160   -0.441    0.000  3.793  0.025 
 H1 #13     C8 #12      3.382   -0.002    0.102   -0.104    0.000  3.793  0.025 
 H2 #14     O1 #3       2.668    0.242    0.554   -0.313    0.000  3.368  0.034 
 H2 #14     O2 #4       3.530   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H2 #14     N1 #5       3.025    0.048    0.221   -0.172    0.000  3.563  0.030 
 H2 #14     C2 #6       3.638   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H2 #14     C6 #10      2.882    0.321    0.611   -0.291    0.000  3.793  0.025 
 H2 #14     C8 #12      3.165    0.063    0.222   -0.159    0.000  3.793  0.025 
 H3 #15     C1 #1       2.991   -0.016    0.103   -0.120    8.555  3.276  0.033 
 H3 #15     C7 #11      3.289   -0.030    0.048   -0.078   -5.995  3.403  0.031 
 H3 #15     C8 #12      2.947    0.025    0.184   -0.160   -5.008  3.403  0.031 
 H3 #15     H2 #14      2.956   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H4 #16     C1 #1       3.643   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H4 #16     S1 #2       2.944    0.269    0.701   -0.432    0.000  3.643  0.054 
 H4 #16     O2 #4       2.756    0.134    0.387   -0.253    0.000  3.368  0.034 
 H4 #16     C3 #7       2.888    0.312    0.599   -0.287    0.000  3.793  0.025 
 H4 #16     C7 #11      3.156    0.067    0.229   -0.162    0.000  3.793  0.025 
 H5 #17     S1 #2       3.568   -0.054    0.071   -0.124    0.000  3.643  0.054 
 H5 #17     C3 #7       2.660    0.850    1.336   -0.485    0.000  3.793  0.025 
 H5 #17     C4 #8       4.021   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H5 #17     C7 #11      3.367    0.001    0.108   -0.107    0.000  3.793  0.025 
 H5 #17     H3 #15      2.328    0.055    0.193   -0.138    0.000  2.792  0.021 
 H6 #18     C2 #6       2.686    0.465    0.838   -0.373    6.815  3.599  0.028 
 H6 #18     C5 #9       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H6 #18     C6 #10      3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H6 #18     C7 #11      3.421   -0.007    0.089   -0.096   -1.545  3.793  0.025 
 H6 #18     H4 #16      2.908   -0.021    0.028   -0.050    0.000  2.970  0.022 
 H6 #18     H5 #17      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H7 #19     C6 #10      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H7 #19     C7 #11      3.902   -0.024    0.017   -0.041   -1.809  3.793  0.025 
 H7 #19     C8 #12      3.423   -0.007    0.089   -0.096   -1.544  3.793  0.025 
 H7 #19     H6 #18      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H8 #20     C3 #7       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H8 #20     C7 #11      3.424   -0.008    0.088   -0.096   -1.543  3.793  0.025 
 H8 #20     C8 #12      3.899   -0.024    0.017   -0.041   -1.810  3.793  0.025 
 H8 #20     H7 #19      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H9 #21     C1 #1       2.672    0.499    0.886   -0.386    3.414  3.599  0.028 
 H9 #21     C3 #7       3.865   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H9 #21     C4 #8       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H9 #21     C8 #12      3.420   -0.007    0.090   -0.097   -1.545  3.793  0.025 
 H9 #21     H1 #13      2.535    0.030    0.151   -0.121    0.000  2.970  0.022 
 H9 #21     H2 #14      2.902   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H9 #21     H8 #20      2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VOFBOH

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    BR2 #2       13    O1 #3         6    O2 #4         7
 C1 #5        22    C2 #6        22    C3 #7        22    C4 #8         1
 C5 #9         3    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     BR2 #2      BR     O1 #3       OC=O   O2 #4       O=CO
 C1 #5       CR3R   C2 #6       CR3R   C3 #7       CR3R   C4 #8       CR  
 C5 #9       COO    C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.143    BR2 #2    -0.143    O1 #3     -0.650    O2 #4     -0.570
 C1 #5      0.286    C2 #6     -0.063    C3 #7     -0.200    C4 #8      0.156
 C5 #9      0.659    C6 #10    -0.032    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    H1 #16     0.100
 H2 #17     0.100    H3 #18     0.000    H4 #19     0.000    H5 #20     0.150
 H6 #21     0.150    H7 #22     0.150    H8 #23     0.150    H9 #24     0.150
 H10 #25    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    BR2 #2     0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.85016
 
 Bond Stretching          3.88673
 Angle Bending            4.73971
 Out-of-Plane Bending     0.08844
 Stretch-Bend            -0.86027
 Bond Torsion
     Rotatable Bonds      1.14305
     Ring Bonds           4.96531
     Total Torsion        6.10836
 Nonbonded
     vdW Repulsion       51.42404
     vdW Attraction     -30.29092
     Net vdW             21.13312
 Electrostatic          -27.24594
 
     RMS gradient =  2.90E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C1 #5         13   22     0      1.913    1.902    0.011     0.023     2.928
 BR2 #2     C1 #5         13   22     0      1.920    1.902    0.018     0.065     2.928
 O1 #3      C5 #9          6    3     0      1.348    1.355   -0.007     0.018     5.801
 O1 #3      H10 #25        6   24     0      0.980    0.981   -0.001     0.000     7.403
 O2 #4      C5 #9          7    3     0      1.220    1.222   -0.002     0.004    12.950
 C1 #5      C2 #6         22   22     0      1.536    1.499    0.037     0.365     3.969
 C1 #5      C3 #7         22   22     0      1.500    1.499    0.001     0.000     3.969
 C2 #6      C3 #7         22   22     0      1.521    1.499    0.022     0.137     3.969
 C2 #6      C4 #8         22    1     0      1.528    1.482    0.046     0.600     4.286
 C2 #6      C6 #10        22   37     0      1.534    1.471    0.063     1.116     4.481
 C3 #7      H1 #16        22    5     0      1.085    1.082    0.003     0.003     5.191
 C3 #7      H2 #17        22    5     0      1.085    1.082    0.003     0.003     5.191
 C4 #8      C5 #9          1    3     0      1.508    1.492    0.016     0.076     4.190
 C4 #8      H3 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #8      H4 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #10     C7 #11        37   37     0      1.406    1.374    0.032     0.384     5.573
 C6 #10     C11 #15       37   37     0      1.407    1.374    0.033     0.419     5.573
 C7 #11     C8 #12        37   37     0      1.397    1.374    0.023     0.209     5.573
 C7 #11     H5 #20        37    5     0      1.089    1.084    0.005     0.009     5.306
 C8 #12     C9 #13        37   37     0      1.391    1.374    0.017     0.114     5.573
 C8 #12     H6 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #13     C10 #14       37   37     0      1.391    1.374    0.017     0.113     5.573
 C9 #13     H7 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #14    C11 #15       37   37     0      1.397    1.374    0.023     0.206     5.573
 C10 #14    H8 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #15    H9 #24        37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     3.8867


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C5   O1 #3      H10    3    6   24    0     104.019    111.948     -7.929      0.848      0.583
 BR1  C1 #5      BR2   13   22   13    0     110.464    113.473     -3.009      0.220      1.085
 BR1  C1 #5      C2    13   22   22    0     121.261    117.606      3.655      0.259      0.908
 BR1  C1 #5      C3    13   22   22    0     118.131    117.606      0.525      0.005      0.908
 BR2  C1 #5      C2    13   22   22    0     122.075    117.606      4.469      0.385      0.908
 BR2  C1 #5      C3    13   22   22    0     115.947    117.606     -1.659      0.055      0.908
 C2   C1 #5      C3    22   22   22    3      60.132     60.000      0.132      0.000      0.171
 C1   C2 #6      C3    22   22   22    3      58.757     60.000     -1.243      0.006      0.171
 C1   C2 #6      C4    22   22    1    0     120.260    118.246      2.014      0.076      0.871
 C1   C2 #6      C6    22   22   37    0     118.542    120.135     -1.593      0.048      0.847
 C3   C2 #6      C4    22   22    1    0     116.481    118.246     -1.765      0.060      0.871
 C3   C2 #6      C6    22   22   37    0     119.600    120.135     -0.535      0.005      0.847
 C4   C2 #6      C6     1   22   37    0     113.031    118.041     -5.010      0.502      0.882
 C1   C3 #7      C2    22   22   22    3      61.111     60.000      1.111      0.005      0.171
 C1   C3 #7      H1    22   22    5    0     118.634    117.875      0.759      0.007      0.583
 C1   C3 #7      H2    22   22    5    0     118.841    117.875      0.966      0.012      0.583
 C2   C3 #7      H1    22   22    5    0     118.894    117.875      1.019      0.013      0.583
 C2   C3 #7      H2    22   22    5    0     118.461    117.875      0.586      0.004      0.583
 H1   C3 #7      H2     5   22    5    0     112.194    114.938     -2.744      0.041      0.242
 C2   C4 #8      C5    22    1    3    0     113.520    110.522      2.998      0.193      0.999
 C2   C4 #8      H3    22    1    5    0     112.207    110.380      1.827      0.045      0.618
 C2   C4 #8      H4    22    1    5    0     108.740    110.380     -1.640      0.037      0.618
 C5   C4 #8      H3     3    1    5    0     105.594    108.385     -2.791      0.113      0.650
 C5   C4 #8      H4     3    1    5    0     108.999    108.385      0.614      0.005      0.650
 H3   C4 #8      H4     5    1    5    0     107.570    108.836     -1.266      0.018      0.516
 O1   C5 #9      O2     6    3    7    0     120.321    124.425     -4.104      0.439      1.155
 O1   C5 #9      C4     6    3    1    0     112.302    109.716      2.586      0.150      1.043
 O2   C5 #9      C4     7    3    1    0     127.288    124.410      2.878      0.167      0.938
 C2   C6 #10     C7    22   37   37    0     121.926    125.777     -3.851      0.269      0.805
 C2   C6 #10     C11   22   37   37    0     120.948    125.777     -4.829      0.425      0.805
 C7   C6 #10     C11   37   37   37    0     117.097    119.977     -2.880      0.124      0.669
 C6   C7 #11     C8    37   37   37    0     121.562    119.977      1.585      0.036      0.669
 C6   C7 #11     H5    37   37    5    0     119.751    120.571     -0.820      0.008      0.563
 C8   C7 #11     H5    37   37    5    0     118.684    120.571     -1.887      0.045      0.563
 C7   C8 #12     C9    37   37   37    0     120.039    119.977      0.062      0.000      0.669
 C7   C8 #12     H6    37   37    5    0     119.852    120.571     -0.719      0.006      0.563
 C9   C8 #12     H6    37   37    5    0     120.109    120.571     -0.462      0.003      0.563
 C8   C9 #13     C10   37   37   37    0     119.723    119.977     -0.254      0.001      0.669
 C8   C9 #13     H7    37   37    5    0     120.122    120.571     -0.449      0.002      0.563
 C10  C9 #13     H7    37   37    5    0     120.155    120.571     -0.416      0.002      0.563
 C9   C10 #14    C11   37   37   37    0     119.986    119.977      0.009      0.000      0.669
 C9   C10 #14    H8    37   37    5    0     120.057    120.571     -0.514      0.003      0.563
 C11  C10 #14    H8    37   37    5    0     119.957    120.571     -0.614      0.005      0.563
 C6   C11 #15    C10   37   37   37    0     121.585    119.977      1.608      0.038      0.669
 C6   C11 #15    H9    37   37    5    0     119.701    120.571     -0.870      0.009      0.563
 C10  C11 #15    H9    37   37    5    0     118.712    120.571     -1.859      0.043      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.7397


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C5   O1 #3      H10    3    6   24    0     104.019     -7.929     -0.007      0.028      0.215
 H10  O1 #3      C5    24    6    3    0     104.019     -7.929     -0.001      0.001      0.064
 BR1  C1 #5      BR2   13   22   13    0     110.464     -3.009      0.011     -0.040      0.500
 BR2  C1 #5      BR1   13   22   13    0     110.464     -3.009      0.018     -0.068      0.500
 BR1  C1 #5      C2    13   22   22    0     121.261      3.655      0.011      0.049      0.500
 C2   C1 #5      BR1   22   22   13    0     121.261      3.655      0.037      0.102      0.300
 BR1  C1 #5      C3    13   22   22    0     118.131      0.525      0.011      0.007      0.500
 C3   C1 #5      BR1   22   22   13    0     118.131      0.525      0.001      0.000      0.300
 BR2  C1 #5      C2    13   22   22    0     122.075      4.469      0.018      0.100      0.500
 C2   C1 #5      BR2   22   22   13    0     122.075      4.469      0.037      0.125      0.300
 BR2  C1 #5      C3    13   22   22    0     115.947     -1.659      0.018     -0.037      0.500
 C3   C1 #5      BR2   22   22   13    0     115.947     -1.659      0.001     -0.001      0.300
 C1   C2 #6      C4    22   22    1    0     120.260      2.014      0.037      0.007      0.039
 C4   C2 #6      C1     1   22   22    0     120.260      2.014      0.046      0.047      0.199
 C1   C2 #6      C6    22   22   37    0     118.542     -1.593      0.037     -0.045      0.300
 C6   C2 #6      C1    37   22   22    0     118.542     -1.593      0.063     -0.075      0.300
 C3   C2 #6      C4    22   22    1    0     116.481     -1.765      0.022     -0.004      0.039
 C4   C2 #6      C3     1   22   22    0     116.481     -1.765      0.046     -0.041      0.199
 C3   C2 #6      C6    22   22   37    0     119.600     -0.535      0.022     -0.009      0.300
 C6   C2 #6      C3    37   22   22    0     119.600     -0.535      0.063     -0.025      0.300
 C4   C2 #6      C6     1   22   37    0     113.031     -5.010      0.046     -0.174      0.300
 C6   C2 #6      C4    37   22    1    0     113.031     -5.010      0.063     -0.236      0.300
 C1   C3 #7      H1    22   22    5    0     118.634      0.759      0.001      0.000      0.108
 H1   C3 #7      C1     5   22   22    0     118.634      0.759      0.003      0.001      0.181
 C1   C3 #7      H2    22   22    5    0     118.841      0.966      0.001      0.000      0.108
 H2   C3 #7      C1     5   22   22    0     118.841      0.966      0.003      0.001      0.181
 C2   C3 #7      H1    22   22    5    0     118.894      1.019      0.022      0.006      0.108
 H1   C3 #7      C2     5   22   22    0     118.894      1.019      0.003      0.001      0.181
 C2   C3 #7      H2    22   22    5    0     118.461      0.586      0.022      0.004      0.108
 H2   C3 #7      C2     5   22   22    0     118.461      0.586      0.003      0.001      0.181
 H1   C3 #7      H2     5   22    5    0     112.194     -2.744      0.003     -0.005      0.254
 H2   C3 #7      H1     5   22    5    0     112.194     -2.744      0.003     -0.005      0.254
 C2   C4 #8      C5    22    1    3    0     113.520      2.998      0.046      0.104      0.300
 C5   C4 #8      C2     3    1   22    0     113.520      2.998      0.016      0.036      0.300
 C2   C4 #8      H3    22    1    5    0     112.207      1.827      0.046      0.057      0.267
 H3   C4 #8      C2     5    1   22    0     112.207      1.827      0.002      0.000      0.055
 C2   C4 #8      H4    22    1    5    0     108.740     -1.640      0.046     -0.051      0.267
 H4   C4 #8      C2     5    1   22    0     108.740     -1.640      0.004     -0.001      0.055
 C5   C4 #8      H3     3    1    5    0     105.594     -2.791      0.016     -0.018      0.157
 H3   C4 #8      C5     5    1    3    0     105.594     -2.791      0.002     -0.001      0.115
 C5   C4 #8      H4     3    1    5    0     108.999      0.614      0.016      0.004      0.157
 H4   C4 #8      C5     5    1    3    0     108.999      0.614      0.004      0.001      0.115
 H3   C4 #8      H4     5    1    5    0     107.570     -1.266      0.002     -0.001      0.115
 H4   C4 #8      H3     5    1    5    0     107.570     -1.266      0.004     -0.001      0.115
 O1   C5 #9      O2     6    3    7    0     120.321     -4.104     -0.007      0.033      0.494
 O2   C5 #9      O1     7    3    6    0     120.321     -4.104     -0.002      0.012      0.578
 O1   C5 #9      C4     6    3    1    0     112.302      2.586     -0.007     -0.031      0.732
 C4   C5 #9      O1     1    3    6    0     112.302      2.586      0.016      0.035      0.338
 O2   C5 #9      C4     7    3    1    0     127.288      2.878     -0.002     -0.012      0.856
 C4   C5 #9      O2     1    3    7    0     127.288      2.878      0.016      0.018      0.154
 C2   C6 #10     C7    22   37   37    0     121.926     -3.851      0.063     -0.182      0.300
 C7   C6 #10     C2    37   37   22    0     121.926     -3.851      0.032     -0.093      0.300
 C2   C6 #10     C11   22   37   37    0     120.948     -4.829      0.063     -0.228      0.300
 C11  C6 #10     C2    37   37   22    0     120.948     -4.829      0.033     -0.122      0.300
 C7   C6 #10     C11   37   37   37    0     117.097     -2.880      0.032      0.095     -0.411
 C11  C6 #10     C7    37   37   37    0     117.097     -2.880      0.033      0.099     -0.411
 C6   C7 #11     C8    37   37   37    0     121.562      1.585      0.032     -0.052     -0.411
 C8   C7 #11     C6    37   37   37    0     121.562      1.585      0.023     -0.038     -0.411
 C6   C7 #11     H5    37   37    5    0     119.751     -0.820      0.032     -0.016      0.250
 H5   C7 #11     C6     5   37   37    0     119.751     -0.820      0.005     -0.003      0.279
 C8   C7 #11     H5    37   37    5    0     118.684     -1.887      0.023     -0.028      0.250
 H5   C7 #11     C8     5   37   37    0     118.684     -1.887      0.005     -0.006      0.279
 C7   C8 #12     C9    37   37   37    0     120.039      0.062      0.023     -0.001     -0.411
 C9   C8 #12     C7    37   37   37    0     120.039      0.062      0.017     -0.001     -0.411
 C7   C8 #12     H6    37   37    5    0     119.852     -0.719      0.023     -0.011      0.250
 H6   C8 #12     C7     5   37   37    0     119.852     -0.719      0.003     -0.001      0.279
 C9   C8 #12     H6    37   37    5    0     120.109     -0.462      0.017     -0.005      0.250
 H6   C8 #12     C9     5   37   37    0     120.109     -0.462      0.003     -0.001      0.279
 C8   C9 #13     C10   37   37   37    0     119.723     -0.254      0.017      0.005     -0.411
 C10  C9 #13     C8    37   37   37    0     119.723     -0.254      0.017      0.004     -0.411
 C8   C9 #13     H7    37   37    5    0     120.122     -0.449      0.017     -0.005      0.250
 H7   C9 #13     C8     5   37   37    0     120.122     -0.449      0.003     -0.001      0.279
 C10  C9 #13     H7    37   37    5    0     120.155     -0.416      0.017     -0.004      0.250
 H7   C9 #13     C10    5   37   37    0     120.155     -0.416      0.003     -0.001      0.279
 C9   C10 #14    C11   37   37   37    0     119.986      0.009      0.017      0.000     -0.411
 C11  C10 #14    C9    37   37   37    0     119.986      0.009      0.023      0.000     -0.411
 C9   C10 #14    H8    37   37    5    0     120.057     -0.514      0.017     -0.006      0.250
 H8   C10 #14    C9     5   37   37    0     120.057     -0.514      0.003     -0.001      0.279
 C11  C10 #14    H8    37   37    5    0     119.957     -0.614      0.023     -0.009      0.250
 H8   C10 #14    C11    5   37   37    0     119.957     -0.614      0.003     -0.001      0.279
 C6   C11 #15    C10   37   37   37    0     121.585      1.608      0.033     -0.056     -0.411
 C10  C11 #15    C6    37   37   37    0     121.585      1.608      0.023     -0.039     -0.411
 C6   C11 #15    H9    37   37    5    0     119.701     -0.870      0.033     -0.018      0.250
 H9   C11 #15    C6     5   37   37    0     119.701     -0.870      0.004     -0.003      0.279
 C10  C11 #15    H9    37   37    5    0     118.712     -1.859      0.023     -0.027      0.250
 H9   C11 #15    C10    5   37   37    0     118.712     -1.859      0.004     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8603


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C5   O2   C4 #8          6  3  7  1        -2.939       0.027      0.141
 O1   C5   C4   O2 #4          6  3  1  7         2.742       0.023      0.141
 O2   C5   C4   O1 #3          7  3  1  6        -3.189       0.031      0.141
 C2   C6   C7   C11 #15       22 37 37 37         1.720       0.002      0.035
 C2   C6   C11  C7 #11        22 37 37 37        -1.702       0.002      0.035
 C7   C6   C11  C2 #6         37 37 37 22         1.640       0.002      0.035
 C6   C7   C8   H5 #20        37 37 37  5        -0.598       0.000      0.015
 C6   C7   H5   C8 #12        37 37  5 37         0.587       0.000      0.015
 C8   C7   H5   C6 #10        37 37  5 37        -0.581       0.000      0.015
 C7   C8   C9   H6 #21        37 37 37  5        -0.184       0.000      0.015
 C7   C8   H6   C9 #13        37 37  5 37         0.184       0.000      0.015
 C9   C8   H6   C7 #11        37 37  5 37        -0.184       0.000      0.015
 C8   C9   C10  H7 #22        37 37 37  5        -0.155       0.000      0.015
 C8   C9   H7   C10 #14       37 37  5 37         0.155       0.000      0.015
 C10  C9   H7   C8 #12        37 37  5 37        -0.155       0.000      0.015
 C9   C10  C11  H8 #23        37 37 37  5         0.000       0.000      0.015
 C9   C10  H8   C11 #15       37 37  5 37         0.000       0.000      0.015
 C11  C10  H8   C9 #13        37 37  5 37         0.000       0.000      0.015
 C6   C11  C10  H9 #24        37 37 37  5        -0.365       0.000      0.015
 C6   C11  H9   C10 #14       37 37  5 37         0.358       0.000      0.015
 C10  C11  H9   C6 #10        37 37  5 37        -0.354       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0884


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C1 #5      C2 #6      C3       13  22  22  22     0     106.704     0.209   0.000   0.000   0.236
 BR1  C1 #5      C2 #6      C4       13  22  22   1     0       2.234     0.235   0.000   0.000   0.236
 BR1  C1 #5      C2 #6      C6       13  22  22  37     0    -144.167     0.153   0.000   0.000   0.236
 BR1  C1 #5      C3 #7      C2       13  22  22  22     0    -111.811     0.225   0.000   0.000   0.236
 BR1  C1 #5      C3 #7      H1       13  22  22   5     0     139.072     0.182   0.000   0.000   0.236
 BR1  C1 #5      C3 #7      H2       13  22  22   5     0      -3.299     0.234   0.000   0.000   0.236
 BR2  C1 #5      C2 #6      C3       13  22  22  22     0    -103.625     0.195   0.000   0.000   0.236
 BR2  C1 #5      C2 #6      C4       13  22  22   1     0     151.905     0.106   0.000   0.000   0.236
 BR2  C1 #5      C2 #6      C6       13  22  22  37     0       5.504     0.231   0.000   0.000   0.236
 BR2  C1 #5      C3 #7      C2       13  22  22  22     0     113.676     0.230   0.000   0.000   0.236
 BR2  C1 #5      C3 #7      H1       13  22  22   5     0       4.560     0.233   0.000   0.000   0.236
 BR2  C1 #5      C3 #7      H2       13  22  22   5     0    -137.811     0.188   0.000   0.000   0.236
 O1   C5 #9      C4 #8      C2        6   3   1  22     0     152.555     0.215   0.000   0.400   0.300
 O1   C5 #9      C4 #8      H3        6   3   1   5     0     -84.118    -0.502   0.000  -0.624   0.330
 O1   C5 #9      C4 #8      H4        6   3   1   5     0      31.194    -0.013   0.000  -0.624   0.330
 O2   C5 #9      O1 #3      H10       7   3   6  24     0       2.450     1.615   1.662   6.152  -0.058
 O2   C5 #9      C4 #8      C2        7   3   1  22     0     -30.892     0.296   0.000   0.400   0.400
 O2   C5 #9      C4 #8      H3        7   3   1   5     0      92.435    -0.915   0.659  -1.407   0.308
 O2   C5 #9      C4 #8      H4        7   3   1   5     0    -152.253    -0.131   0.659  -1.407   0.308
 C1   C2 #6      C3 #7      H1       22  22  22   5     0     108.701     0.216   0.000   0.000   0.236
 C1   C2 #6      C3 #7      H2       22  22  22   5     0    -109.121     0.217   0.000   0.000   0.236
 C1   C2 #6      C4 #8      C5       22  22   1   3     0     147.863     0.131   0.000   0.000   0.236
 C1   C2 #6      C4 #8      H3       22  22   1   5     0      28.238     0.129   0.000   0.000   0.236
 C1   C2 #6      C4 #8      H4       22  22   1   5     0     -90.631     0.122   0.000   0.000   0.236
 C1   C2 #6      C6 #10     C7       22  22  37  37     0    -112.144     0.000   0.000   0.000   0.000
 C1   C2 #6      C6 #10     C11      22  22  37  37     0      69.861     0.000   0.000   0.000   0.000
 C1   C3 #7      C2 #6      C4       22  22  22   1     0     110.872     0.223   0.000   0.000   0.236
 C1   C3 #7      C2 #6      C6       22  22  22  37     0    -107.344     0.211   0.000   0.000   0.236
 C2   C1 #5      C3 #7      H1       22  22  22   5     0    -109.116     0.217   0.000   0.000   0.236
 C2   C1 #5      C3 #7      H2       22  22  22   5     0     108.513     0.215   0.000   0.000   0.236
 C2   C6 #10     C7 #11     C8       22  37  37  37     0    -179.027     0.002   0.000   7.000   0.000
 C2   C6 #10     C7 #11     H5       22  37  37   5     0       0.283     0.000   0.000   7.000   0.000
 C2   C6 #10     C11 #15    C10      22  37  37  37     0     179.129     0.002   0.000   7.000   0.000
 C2   C6 #10     C11 #15    H9       22  37  37   5     0      -1.290     0.004   0.000   7.000   0.000
 C3   C1 #5      C2 #6      C4       22  22  22   1     0    -104.470     0.199   0.000   0.000   0.236
 C3   C1 #5      C2 #6      C6       22  22  22  37     0     109.129     0.217   0.000   0.000   0.236
 C3   C2 #6      C4 #8      C5       22  22   1   3     0      80.211     0.060   0.000   0.000   0.236
 C3   C2 #6      C4 #8      H3       22  22   1   5     0     -39.414     0.062   0.000   0.000   0.236
 C3   C2 #6      C4 #8      H4       22  22   1   5     0    -158.283     0.068   0.000   0.000   0.236
 C3   C2 #6      C6 #10     C7       22  22  37  37     0     -43.864     0.000   0.000   0.000   0.000
 C3   C2 #6      C6 #10     C11      22  22  37  37     0     138.142     0.000   0.000   0.000   0.000
 C4   C2 #6      C3 #7      H1        1  22  22   5     0    -140.427     0.175   0.000   0.000   0.236
 C4   C2 #6      C3 #7      H2        1  22  22   5     0       1.751     0.236   0.000   0.000   0.236
 C4   C2 #6      C6 #10     C7        1  22  37  37     0      99.146     0.000   0.000   0.000   0.000
 C4   C2 #6      C6 #10     C11       1  22  37  37     0     -78.848     0.000   0.000   0.000   0.000
 C4   C5 #9      O1 #3      H10       1   3   6  24     0     179.274     0.001  -1.166   5.078  -0.545
 C5   C4 #8      C2 #6      C6        3   1  22  37     0     -64.022     0.003   0.000   0.000   0.236
 C6   C2 #6      C3 #7      H1       37  22  22   5     0       1.357     0.236   0.000   0.000   0.236
 C6   C2 #6      C3 #7      H2       37  22  22   5     0     143.535     0.157   0.000   0.000   0.236
 C6   C2 #6      C4 #8      H3       37  22   1   5     0     176.352     0.002   0.000   0.000   0.236
 C6   C2 #6      C4 #8      H4       37  22   1   5     0      57.483     0.001   0.000   0.000   0.236
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.323     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H6       37  37  37   5     0    -179.890     0.000   0.000   7.000   0.000
 C6   C11 #15    C10 #14    C9       37  37  37  37     0      -0.486     0.001   0.000   7.000   0.000
 C6   C11 #15    C10 #14    H8       37  37  37   5     0     179.463     0.001   0.000   7.000   0.000
 C7   C6 #10     C11 #15    C10      37  37  37  37     0       1.041     0.002   0.000   7.000   0.000
 C7   C6 #10     C11 #15    H9       37  37  37   5     0    -179.379     0.001   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0       0.275     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H7       37  37  37   5     0    -179.904     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     C11      37  37  37  37     0      -0.959     0.002   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0      -0.194     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H8       37  37  37   5     0     179.857     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H5       37  37  37   5     0    -178.995     0.002   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H9       37  37  37   5     0     179.930     0.000   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H6       37  37  37   5     0    -179.513     0.001   0.000   7.000   0.000
 C11  C6 #10     C7 #11     H5       37  37  37   5     0     178.351     0.006   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H7       37  37  37   5     0     179.984     0.000   0.000   7.000   0.000
 H5   C7 #11     C8 #12     H6        5  37  37   5     0       0.792     0.001   0.000   7.000   0.000
 H6   C8 #12     C9 #13     H7        5  37  37   5     0       0.309     0.000   0.000   7.000   0.000
 H7   C9 #13     C10 #14    H8        5  37  37   5     0       0.035     0.000   0.000   7.000   0.000
 H8   C10 #14    C11 #15    H9        5  37  37   5     0      -0.121     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.1084


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.970    21.133    51.424   -30.291   -27.246     1.143

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #5      O2 #4       4.282   -0.045    0.013   -0.057  -12.495  3.776  0.066 
 C2 #6      O1 #3       3.679   -0.065    0.101   -0.165    2.735  3.799  0.067 
 C2 #6      O2 #4       2.955    0.558    1.201   -0.643    2.976  3.776  0.066 
 C3 #7      O2 #4       3.295    0.035    0.353   -0.319   11.317  3.776  0.066 
 C4 #8      BR1 #1      3.314    0.982    2.337   -1.355   -1.651  4.157  0.156 
 C4 #8      BR2 #2      4.386   -0.141    0.078   -0.219   -1.252  4.157  0.156 
 C5 #9      BR1 #1      4.698   -0.111    0.034   -0.145   -6.591  4.175  0.157 
 C5 #9      C1 #5       3.900   -0.067    0.089   -0.156   11.882  3.984  0.068 
 C5 #9      C3 #7       3.319    0.180    0.625   -0.445   -9.744  3.984  0.068 
 C6 #10     BR1 #1      4.324   -0.160    0.136   -0.296    0.261  4.265  0.162 
 C6 #10     BR2 #2      3.303    1.610    3.305   -1.695    0.340  4.265  0.162 
 C6 #10     O1 #3       4.087   -0.059    0.039   -0.098    1.669  3.936  0.063 
 C6 #10     O2 #4       3.374    0.059    0.380   -0.321    1.769  3.916  0.061 
 C6 #10     C5 #9       3.106    0.897    1.699   -0.802   -1.664  4.095  0.067 
 C7 #11     BR2 #2      4.152   -0.158    0.227   -0.385    1.695  4.265  0.162 
 C7 #11     O1 #3       4.506   -0.041    0.011   -0.052    7.107  3.936  0.063 
 C7 #11     O2 #4       3.298    0.124    0.496   -0.372    8.482  3.916  0.061 
 C7 #11     C1 #5       3.678   -0.014    0.255   -0.270   -2.866  4.095  0.067 
 C7 #11     C3 #7       3.173    0.661    1.360   -0.699    2.318  4.095  0.067 
 C7 #11     C4 #8       3.493    0.079    0.442   -0.363   -1.645  4.075  0.067 
 C7 #11     C5 #9       3.496    0.091    0.466   -0.375   -9.258  4.095  0.067 
 C8 #12     BR2 #2      5.007   -0.093    0.020   -0.113    1.409  4.265  0.162 
 C8 #12     O2 #4       4.404   -0.043    0.013   -0.056    6.375  3.916  0.061 
 C8 #12     C2 #6       3.860   -0.056    0.141   -0.197    0.602  4.095  0.067 
 C8 #12     C3 #7       4.530   -0.051    0.018   -0.069    2.175  4.095  0.067 
 C8 #12     C4 #8       4.702   -0.042    0.010   -0.052   -1.635  4.075  0.067 
 C8 #12     C5 #9       4.605   -0.047    0.014   -0.062   -7.052  4.095  0.067 
 C9 #13     BR2 #2      5.165   -0.079    0.013   -0.092    1.366  4.265  0.162 
 C9 #13     C2 #6       4.363   -0.059    0.029   -0.088    0.711  4.095  0.067 
 C9 #13     C6 #10      2.830    3.506    5.218   -1.712    0.415  4.193  0.068 
 C10 #14    BR2 #2      4.525   -0.144    0.075   -0.219    1.557  4.265  0.162 
 C10 #14    C1 #5       4.635   -0.046    0.013   -0.059   -3.041  4.095  0.067 
 C10 #14    C2 #6       3.854   -0.055    0.144   -0.199    0.603  4.095  0.067 
 C10 #14    C4 #8       4.565   -0.048    0.015   -0.063   -1.684  4.075  0.067 
 C10 #14    C7 #11      2.780    4.162    6.076   -1.913    1.980  4.193  0.068 
 C11 #15    BR1 #1      4.779   -0.116    0.037   -0.153    1.475  4.265  0.162 
 C11 #15    BR2 #2      3.559    0.414    1.462   -1.049    1.974  4.265  0.162 
 C11 #15    C1 #5       3.332    0.292    0.802   -0.511   -3.159  4.095  0.067 
 C11 #15    C3 #7       3.826   -0.051    0.157   -0.209    1.928  4.095  0.067 
 C11 #15    C4 #8       3.306    0.307    0.824   -0.517   -1.736  4.075  0.067 
 C11 #15    C5 #9       4.021   -0.066    0.085   -0.151   -8.064  4.095  0.067 
 C11 #15    C8 #12      2.779    4.180    6.099   -1.919    1.981  4.193  0.068 
 H1 #16     BR1 #1      3.836   -0.054    0.068   -0.122   -0.916  3.900  0.055 
 H1 #16     BR2 #2      2.965    0.713    1.361   -0.648   -1.181  3.900  0.055 
 H1 #16     C4 #8       3.495   -0.027    0.041   -0.068    1.096  3.599  0.028 
 H1 #16     C6 #10      2.829    0.411    0.739   -0.328   -0.277  3.793  0.025 
 H1 #16     C7 #11      2.938    0.244    0.502   -0.257   -1.667  3.793  0.025 
 H2 #17     BR1 #1      3.017    0.555    1.133   -0.579   -1.161  3.900  0.055 
 H2 #17     BR2 #2      3.810   -0.054    0.074   -0.128   -0.923  3.900  0.055 
 H2 #17     O2 #4       3.174   -0.035    0.055   -0.090   -5.870  3.280  0.036 
 H2 #17     C4 #8       2.751    0.337    0.657   -0.320    1.387  3.599  0.028 
 H2 #17     C5 #9       3.282   -0.009    0.098   -0.106    6.567  3.633  0.027 
 H2 #17     C6 #10      3.543   -0.019    0.058   -0.077   -0.222  3.793  0.025 
 H2 #17     C7 #11      3.995   -0.022    0.013   -0.035   -1.231  3.793  0.025 
 H3 #18     BR1 #1      2.833    1.274    2.141   -0.867    0.000  3.900  0.055 
 H3 #18     O1 #3       2.785    0.083    0.306   -0.224    0.000  3.325  0.035 
 H3 #18     O2 #4       2.933   -0.004    0.146   -0.150    0.000  3.280  0.036 
 H3 #18     C1 #5       2.792    0.307    0.609   -0.303    0.000  3.633  0.027 
 H3 #18     C3 #7       2.759    0.361    0.687   -0.326    0.000  3.633  0.027 
 H3 #18     C6 #10      3.512   -0.017    0.065   -0.081    0.000  3.793  0.025 
 H3 #18     H2 #17      2.553    0.023    0.138   -0.115    0.000  2.970  0.022 
 H4 #19     BR1 #1      3.620   -0.038    0.140   -0.178    0.000  3.900  0.055 
 H4 #19     O1 #3       2.463    0.643    1.135   -0.492    0.000  3.325  0.035 
 H4 #19     O2 #4       3.253   -0.036    0.040   -0.076    0.000  3.280  0.036 
 H4 #19     C1 #5       3.149    0.021    0.160   -0.139    0.000  3.633  0.027 
 H4 #19     C3 #7       3.480   -0.025    0.047   -0.073    0.000  3.633  0.027 
 H4 #19     C6 #10      2.765    0.546    0.925   -0.379    0.000  3.793  0.025 
 H4 #19     C7 #11      3.878   -0.024    0.018   -0.043    0.000  3.793  0.025 
 H4 #19     C11 #15     3.031    0.149    0.360   -0.211    0.000  3.793  0.025 
 H5 #20     O2 #4       2.822    0.037    0.230   -0.192   -9.884  3.280  0.036 
 H5 #20     C1 #5       3.854   -0.024    0.013   -0.037    3.649  3.633  0.027 
 H5 #20     C2 #6       2.780    0.325    0.636   -0.311   -0.832  3.633  0.027 
 H5 #20     C3 #7       2.929    0.143    0.365   -0.222   -3.345  3.633  0.027 
 H5 #20     C4 #8       3.626   -0.028    0.026   -0.053    2.114  3.599  0.028 
 H5 #20     C5 #9       3.375   -0.019    0.069   -0.089    9.583  3.633  0.027 
 H5 #20     C9 #13      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H5 #20     C10 #14     3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H5 #20     C11 #15     3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H5 #20     H1 #16      2.532    0.031    0.152   -0.122    1.929  2.970  0.022 
 H6 #21     C6 #10      3.425   -0.008    0.088   -0.095   -0.344  3.793  0.025 
 H6 #21     C10 #14     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H6 #21     C11 #15     3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H6 #21     H5 #20      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H7 #22     C6 #10      3.916   -0.024    0.016   -0.040   -0.402  3.793  0.025 
 H7 #22     C7 #11      3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H7 #22     C11 #15     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H7 #22     H6 #21      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H8 #23     C6 #10      3.428   -0.008    0.087   -0.095   -0.344  3.793  0.025 
 H8 #23     C7 #11      3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H8 #23     C8 #12      3.393   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #23     H7 #22      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H9 #24     BR1 #1      4.311   -0.042    0.015   -0.057   -1.633  3.900  0.055 
 H9 #24     BR2 #2      3.483   -0.005    0.224   -0.229   -2.016  3.900  0.055 
 H9 #24     C1 #5       3.233    0.000    0.117   -0.117    4.339  3.633  0.027 
 H9 #24     C2 #6       2.760    0.359    0.685   -0.325   -0.837  3.633  0.027 
 H9 #24     C4 #8       3.302   -0.016    0.083   -0.098    2.318  3.599  0.028 
 H9 #24     C7 #11      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #24     C8 #12      3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H9 #24     C9 #13      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H9 #24     H4 #19      2.783   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H9 #24     H8 #23      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H10 #25    O2 #4       2.205   -0.006    0.068   -0.074  -31.481  2.443  0.019 
 H10 #25    C4 #8       3.188   -0.032    0.047   -0.079    5.999  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VOFCAU

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    CL1 #2       12    CL2 #3       12    C1 #4        22
 C2 #5        22    C3 #6        22    C4 #7         1    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     CL1 #2      CL     CL2 #3      CL     C1 #4       CR3R
 C2 #5       CR3R   C3 #6       CR3R   C4 #7       CR     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.230    CL1 #2    -0.227    CL2 #3    -0.227    C1 #4      0.455
 C2 #5     -0.063    C3 #6     -0.200    C4 #7      0.325    C5 #8     -0.032
 C6 #9     -0.150    C7 #10    -0.150    C8 #11    -0.150    C9 #12    -0.150
 C10 #13   -0.150    H1 #14     0.100    H2 #15     0.100    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.150    H6 #19     0.150    H7 #20     0.150
 H8 #21     0.150    H9 #22     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    CL1 #2     0.000    CL2 #3     0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.37171
 
 Bond Stretching          3.61047
 Angle Bending            2.81170
 Out-of-Plane Bending     0.00340
 Stretch-Bend            -0.93838
 Bond Torsion
     Rotatable Bonds      0.62622
     Ring Bonds           4.93369
     Total Torsion        5.55992
 Nonbonded
     vdW Repulsion       47.51153
     vdW Attraction     -27.72388
     Net vdW             19.78765
 Electrostatic           -8.46306
 
     RMS gradient =  1.95E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C4 #7         13    1     0      1.955    1.949    0.006     0.007     2.529
 CL1 #2     C1 #4         12   22     0      1.764    1.750    0.014     0.041     3.056
 CL2 #3     C1 #4         12   22     0      1.768    1.750    0.018     0.070     3.056
 C1 #4      C2 #5         22   22     0      1.536    1.499    0.037     0.370     3.969
 C1 #4      C3 #6         22   22     0      1.500    1.499    0.001     0.000     3.969
 C2 #5      C3 #6         22   22     0      1.522    1.499    0.023     0.146     3.969
 C2 #5      C4 #7         22    1     0      1.516    1.482    0.034     0.327     4.286
 C2 #5      C5 #8         22   37     0      1.535    1.471    0.064     1.153     4.481
 C3 #6      H1 #14        22    5     0      1.084    1.082    0.002     0.002     5.191
 C3 #6      H2 #15        22    5     0      1.084    1.082    0.002     0.002     5.191
 C4 #7      H3 #16         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #7      H4 #17         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #8      C6 #9         37   37     0      1.408    1.374    0.034     0.428     5.573
 C5 #8      C10 #13       37   37     0      1.407    1.374    0.033     0.399     5.573
 C6 #9      C7 #10        37   37     0      1.397    1.374    0.023     0.207     5.573
 C6 #9      H5 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #10     C8 #11        37   37     0      1.391    1.374    0.017     0.111     5.573
 C7 #10     H6 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #11     C9 #12        37   37     0      1.391    1.374    0.017     0.113     5.573
 C8 #11     H7 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #12     C10 #13       37   37     0      1.397    1.374    0.023     0.210     5.573
 C9 #12     H8 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #13    H9 #22        37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     3.6105


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #4      CL2   12   22   12    0     111.680    114.988     -3.308      0.262      1.067
 CL1  C1 #4      C2    12   22   22    0     120.483    117.971      2.512      0.126      0.925
 CL1  C1 #4      C3    12   22   22    0     117.688    117.971     -0.283      0.002      0.925
 CL2  C1 #4      C2    12   22   22    0     121.362    117.971      3.391      0.228      0.925
 CL2  C1 #4      C3    12   22   22    0     116.062    117.971     -1.909      0.075      0.925
 C2   C1 #4      C3    22   22   22    3      60.165     60.000      0.165      0.000      0.171
 C1   C2 #5      C3    22   22   22    3      58.724     60.000     -1.276      0.006      0.171
 C1   C2 #5      C4    22   22    1    0     118.961    118.246      0.715      0.010      0.871
 C1   C2 #5      C5    22   22   37    0     118.013    120.135     -2.122      0.085      0.847
 C3   C2 #5      C4    22   22    1    0     116.999    118.246     -1.247      0.030      0.871
 C3   C2 #5      C5    22   22   37    0     119.392    120.135     -0.743      0.010      0.847
 C4   C2 #5      C5     1   22   37    0     113.998    118.041     -4.043      0.325      0.882
 C1   C3 #6      C2    22   22   22    3      61.111     60.000      1.111      0.005      0.171
 C1   C3 #6      H1    22   22    5    0     118.243    117.875      0.368      0.002      0.583
 C1   C3 #6      H2    22   22    5    0     117.997    117.875      0.122      0.000      0.583
 C2   C3 #6      H1    22   22    5    0     118.677    117.875      0.802      0.008      0.583
 C2   C3 #6      H2    22   22    5    0     119.144    117.875      1.269      0.020      0.583
 H1   C3 #6      H2     5   22    5    0     112.649    114.938     -2.289      0.028      0.242
 BR1  C4 #7      C2    13    1   22    0     111.109    107.469      3.640      0.302      1.068
 BR1  C4 #7      H3    13    1    5    0     103.860    106.049     -2.189      0.065      0.613
 BR1  C4 #7      H4    13    1    5    0     106.804    106.049      0.755      0.008      0.613
 C2   C4 #7      H3    22    1    5    0     113.759    110.380      3.379      0.151      0.618
 C2   C4 #7      H4    22    1    5    0     112.065    110.380      1.685      0.038      0.618
 H3   C4 #7      H4     5    1    5    0     108.714    108.836     -0.122      0.000      0.516
 C2   C5 #8      C6    22   37   37    0     120.930    125.777     -4.847      0.429      0.805
 C2   C5 #8      C10   22   37   37    0     121.983    125.777     -3.794      0.261      0.805
 C6   C5 #8      C10   37   37   37    0     117.074    119.977     -2.903      0.126      0.669
 C5   C6 #9      C7    37   37   37    0     121.587    119.977      1.610      0.038      0.669
 C5   C6 #9      H5    37   37    5    0     119.839    120.571     -0.732      0.007      0.563
 C7   C6 #9      H5    37   37    5    0     118.573    120.571     -1.998      0.050      0.563
 C6   C7 #10     C8    37   37   37    0     120.003    119.977      0.026      0.000      0.669
 C6   C7 #10     H6    37   37    5    0     119.971    120.571     -0.600      0.004      0.563
 C8   C7 #10     H6    37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C7   C8 #11     C9    37   37   37    0     119.728    119.977     -0.249      0.001      0.669
 C7   C8 #11     H7    37   37    5    0     120.145    120.571     -0.426      0.002      0.563
 C9   C8 #11     H7    37   37    5    0     120.127    120.571     -0.444      0.002      0.563
 C8   C9 #12     C10   37   37   37    0     120.047    119.977      0.070      0.000      0.669
 C8   C9 #12     H8    37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C10  C9 #12     H8    37   37    5    0     119.918    120.571     -0.653      0.005      0.563
 C5   C10 #13    C9    37   37   37    0     121.559    119.977      1.582      0.036      0.669
 C5   C10 #13    H9    37   37    5    0     119.905    120.571     -0.666      0.006      0.563
 C9   C10 #13    H9    37   37    5    0     118.535    120.571     -2.036      0.052      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.8117


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #4      CL2   12   22   12    0     111.680     -3.308      0.014     -0.057      0.500
 CL2  C1 #4      CL1   12   22   12    0     111.680     -3.308      0.018     -0.075      0.500
 CL1  C1 #4      C2    12   22   22    0     120.483      2.512      0.014      0.044      0.500
 C2   C1 #4      CL1   22   22   12    0     120.483      2.512      0.037      0.071      0.300
 CL1  C1 #4      C3    12   22   22    0     117.688     -0.283      0.014     -0.005      0.500
 C3   C1 #4      CL1   22   22   12    0     117.688     -0.283      0.001      0.000      0.300
 CL2  C1 #4      C2    12   22   22    0     121.362      3.391      0.018      0.077      0.500
 C2   C1 #4      CL2   22   22   12    0     121.362      3.391      0.037      0.095      0.300
 CL2  C1 #4      C3    12   22   22    0     116.062     -1.909      0.018     -0.043      0.500
 C3   C1 #4      CL2   22   22   12    0     116.062     -1.909      0.001     -0.001      0.300
 C1   C2 #5      C4    22   22    1    0     118.961      0.715      0.037      0.003      0.039
 C4   C2 #5      C1     1   22   22    0     118.961      0.715      0.034      0.012      0.199
 C1   C2 #5      C5    22   22   37    0     118.013     -2.122      0.037     -0.060      0.300
 C5   C2 #5      C1    37   22   22    0     118.013     -2.122      0.064     -0.102      0.300
 C3   C2 #5      C4    22   22    1    0     116.999     -1.247      0.023     -0.003      0.039
 C4   C2 #5      C3     1   22   22    0     116.999     -1.247      0.034     -0.021      0.199
 C3   C2 #5      C5    22   22   37    0     119.392     -0.743      0.023     -0.013      0.300
 C5   C2 #5      C3    37   22   22    0     119.392     -0.743      0.064     -0.036      0.300
 C4   C2 #5      C5     1   22   37    0     113.998     -4.043      0.034     -0.103      0.300
 C5   C2 #5      C4    37   22    1    0     113.998     -4.043      0.064     -0.194      0.300
 C1   C3 #6      H1    22   22    5    0     118.243      0.368      0.001      0.000      0.108
 H1   C3 #6      C1     5   22   22    0     118.243      0.368      0.002      0.000      0.181
 C1   C3 #6      H2    22   22    5    0     117.997      0.122      0.001      0.000      0.108
 H2   C3 #6      C1     5   22   22    0     117.997      0.122      0.002      0.000      0.181
 C2   C3 #6      H1    22   22    5    0     118.677      0.802      0.023      0.005      0.108
 H1   C3 #6      C2     5   22   22    0     118.677      0.802      0.002      0.001      0.181
 C2   C3 #6      H2    22   22    5    0     119.144      1.269      0.023      0.008      0.108
 H2   C3 #6      C2     5   22   22    0     119.144      1.269      0.002      0.001      0.181
 H1   C3 #6      H2     5   22    5    0     112.649     -2.289      0.002     -0.004      0.254
 H2   C3 #6      H1     5   22    5    0     112.649     -2.289      0.002     -0.003      0.254
 BR1  C4 #7      C2    13    1   22    0     111.109      3.640      0.006      0.029      0.500
 C2   C4 #7      BR1   22    1   13    0     111.109      3.640      0.034      0.092      0.300
 BR1  C4 #7      H3    13    1    5    0     103.860     -2.189      0.006     -0.012      0.350
 H3   C4 #7      BR1    5    1   13    0     103.860     -2.189      0.000      0.000      0.050
 BR1  C4 #7      H4    13    1    5    0     106.804      0.755      0.006      0.004      0.350
 H4   C4 #7      BR1    5    1   13    0     106.804      0.755      0.001      0.000      0.050
 C2   C4 #7      H3    22    1    5    0     113.759      3.379      0.034      0.076      0.267
 H3   C4 #7      C2     5    1   22    0     113.759      3.379      0.000      0.000      0.055
 C2   C4 #7      H4    22    1    5    0     112.065      1.685      0.034      0.038      0.267
 H4   C4 #7      C2     5    1   22    0     112.065      1.685      0.001      0.000      0.055
 H3   C4 #7      H4     5    1    5    0     108.714     -0.122      0.000      0.000      0.115
 H4   C4 #7      H3     5    1    5    0     108.714     -0.122      0.001      0.000      0.115
 C2   C5 #8      C6    22   37   37    0     120.930     -4.847      0.064     -0.233      0.300
 C6   C5 #8      C2    37   37   22    0     120.930     -4.847      0.034     -0.123      0.300
 C2   C5 #8      C10   22   37   37    0     121.983     -3.794      0.064     -0.182      0.300
 C10  C5 #8      C2    37   37   22    0     121.983     -3.794      0.033     -0.093      0.300
 C6   C5 #8      C10   37   37   37    0     117.074     -2.903      0.034      0.101     -0.411
 C10  C5 #8      C6    37   37   37    0     117.074     -2.903      0.033      0.098     -0.411
 C5   C6 #9      C7    37   37   37    0     121.587      1.610      0.034     -0.056     -0.411
 C7   C6 #9      C5    37   37   37    0     121.587      1.610      0.023     -0.039     -0.411
 C5   C6 #9      H5    37   37    5    0     119.839     -0.732      0.034     -0.016      0.250
 H5   C6 #9      C5     5   37   37    0     119.839     -0.732      0.004     -0.002      0.279
 C7   C6 #9      H5    37   37    5    0     118.573     -1.998      0.023     -0.029      0.250
 H5   C6 #9      C7     5   37   37    0     118.573     -1.998      0.004     -0.006      0.279
 C6   C7 #10     C8    37   37   37    0     120.003      0.026      0.023     -0.001     -0.411
 C8   C7 #10     C6    37   37   37    0     120.003      0.026      0.017      0.000     -0.411
 C6   C7 #10     H6    37   37    5    0     119.971     -0.600      0.023     -0.009      0.250
 H6   C7 #10     C6     5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C8   C7 #10     H6    37   37    5    0     120.026     -0.545      0.017     -0.006      0.250
 H6   C7 #10     C8     5   37   37    0     120.026     -0.545      0.003     -0.001      0.279
 C7   C8 #11     C9    37   37   37    0     119.728     -0.249      0.017      0.004     -0.411
 C9   C8 #11     C7    37   37   37    0     119.728     -0.249      0.017      0.004     -0.411
 C7   C8 #11     H7    37   37    5    0     120.145     -0.426      0.017     -0.005      0.250
 H7   C8 #11     C7     5   37   37    0     120.145     -0.426      0.003     -0.001      0.279
 C9   C8 #11     H7    37   37    5    0     120.127     -0.444      0.017     -0.005      0.250
 H7   C8 #11     C9     5   37   37    0     120.127     -0.444      0.003     -0.001      0.279
 C8   C9 #12     C10   37   37   37    0     120.047      0.070      0.017     -0.001     -0.411
 C10  C9 #12     C8    37   37   37    0     120.047      0.070      0.023     -0.002     -0.411
 C8   C9 #12     H8    37   37    5    0     120.034     -0.537      0.017     -0.006      0.250
 H8   C9 #12     C8     5   37   37    0     120.034     -0.537      0.003     -0.001      0.279
 C10  C9 #12     H8    37   37    5    0     119.918     -0.653      0.023     -0.010      0.250
 H8   C9 #12     C10    5   37   37    0     119.918     -0.653      0.003     -0.001      0.279
 C5   C10 #13    C9    37   37   37    0     121.559      1.582      0.033     -0.053     -0.411
 C9   C10 #13    C5    37   37   37    0     121.559      1.582      0.023     -0.038     -0.411
 C5   C10 #13    H9    37   37    5    0     119.905     -0.666      0.033     -0.014      0.250
 H9   C10 #13    C5     5   37   37    0     119.905     -0.666      0.004     -0.002      0.279
 C9   C10 #13    H9    37   37    5    0     118.535     -2.036      0.023     -0.030      0.250
 H9   C10 #13    C9     5   37   37    0     118.535     -2.036      0.004     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9384


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C5   C6   C10 #13       22 37 37 37         1.151       0.001      0.035
 C2   C5   C10  C6 #9         22 37 37 37        -1.164       0.001      0.035
 C6   C5   C10  C2 #5         37 37 37 22         1.108       0.001      0.035
 C5   C6   C7   H5 #18        37 37 37  5         0.396       0.000      0.015
 C5   C6   H5   C7 #10        37 37  5 37        -0.389       0.000      0.015
 C7   C6   H5   C5 #8         37 37  5 37         0.384       0.000      0.015
 C6   C7   C8   H6 #19        37 37 37  5         0.060       0.000      0.015
 C6   C7   H6   C8 #11        37 37  5 37        -0.060       0.000      0.015
 C8   C7   H6   C6 #9         37 37  5 37         0.060       0.000      0.015
 C7   C8   C9   H7 #20        37 37 37  5        -0.108       0.000      0.015
 C7   C8   H7   C9 #12        37 37  5 37         0.109       0.000      0.015
 C9   C8   H7   C7 #10        37 37  5 37        -0.109       0.000      0.015
 C8   C9   C10  H8 #21        37 37 37  5        -0.169       0.000      0.015
 C8   C9   H8   C10 #13       37 37  5 37         0.169       0.000      0.015
 C10  C9   H8   C8 #11        37 37  5 37        -0.169       0.000      0.015
 C5   C10  C9   H9 #22        37 37 37  5         0.473       0.000      0.015
 C5   C10  H9   C9 #12        37 37  5 37        -0.465       0.000      0.015
 C9   C10  H9   C5 #8         37 37  5 37         0.459       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0034


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C4 #7      C2 #5      C1       13   1  22  22     0    -143.705     0.156   0.000   0.000   0.236
 BR1  C4 #7      C2 #5      C3       13   1  22  22     0     -76.285     0.040   0.000   0.000   0.236
 BR1  C4 #7      C2 #5      C5       13   1  22  37     0      69.788     0.015   0.000   0.000   0.236
 CL1  C1 #4      C2 #5      C3       12  22  22  22     0    -106.497     0.208   0.000   0.000   0.236
 CL1  C1 #4      C2 #5      C4       12  22  22   1     0      -0.778     0.236   0.000   0.000   0.236
 CL1  C1 #4      C2 #5      C5       12  22  22  37     0     144.399     0.152   0.000   0.000   0.236
 CL1  C1 #4      C3 #6      C2       12  22  22  22     0     111.067     0.223   0.000   0.000   0.236
 CL1  C1 #4      C3 #6      H1       12  22  22   5     0       2.056     0.235   0.000   0.000   0.236
 CL1  C1 #4      C3 #6      H2       12  22  22   5     0    -139.264     0.181   0.000   0.000   0.236
 CL2  C1 #4      C2 #5      C3       12  22  22  22     0     104.097     0.197   0.000   0.000   0.236
 CL2  C1 #4      C2 #5      C4       12  22  22   1     0    -150.184     0.117   0.000   0.000   0.236
 CL2  C1 #4      C2 #5      C5       12  22  22  37     0      -5.006     0.232   0.000   0.000   0.236
 CL2  C1 #4      C3 #6      C2       12  22  22  22     0    -112.791     0.228   0.000   0.000   0.236
 CL2  C1 #4      C3 #6      H1       12  22  22   5     0     138.198     0.186   0.000   0.000   0.236
 CL2  C1 #4      C3 #6      H2       12  22  22   5     0      -3.122     0.234   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H1       22  22  22   5     0     108.314     0.215   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H2       22  22  22   5     0    -107.830     0.213   0.000   0.000   0.236
 C1   C2 #5      C4 #7      H3       22  22   1   5     0     -26.929     0.137   0.000   0.000   0.236
 C1   C2 #5      C4 #7      H4       22  22   1   5     0      96.897     0.160   0.000   0.000   0.236
 C1   C2 #5      C5 #8      C6       22  22  37  37     0     -69.548     0.000   0.000   0.000   0.000
 C1   C2 #5      C5 #8      C10      22  22  37  37     0     111.809     0.000   0.000   0.000   0.000
 C1   C3 #6      C2 #5      C4       22  22  22   1     0    -109.047     0.217   0.000   0.000   0.236
 C1   C3 #6      C2 #5      C5       22  22  22  37     0     106.771     0.209   0.000   0.000   0.236
 C2   C1 #4      C3 #6      H1       22  22  22   5     0    -109.011     0.217   0.000   0.000   0.236
 C2   C1 #4      C3 #6      H2       22  22  22   5     0     109.669     0.219   0.000   0.000   0.236
 C2   C5 #8      C6 #9      C7       22  37  37  37     0    -179.395     0.001   0.000   7.000   0.000
 C2   C5 #8      C6 #9      H5       22  37  37   5     0       1.061     0.002   0.000   7.000   0.000
 C2   C5 #8      C10 #13    C9       22  37  37  37     0     179.296     0.001   0.000   7.000   0.000
 C2   C5 #8      C10 #13    H9       22  37  37   5     0      -0.158     0.000   0.000   7.000   0.000
 C3   C1 #4      C2 #5      C4       22  22  22   1     0     105.719     0.205   0.000   0.000   0.236
 C3   C1 #4      C2 #5      C5       22  22  22  37     0    -109.104     0.217   0.000   0.000   0.236
 C3   C2 #5      C4 #7      H3       22  22   1   5     0      40.491     0.056   0.000   0.000   0.236
 C3   C2 #5      C4 #7      H4       22  22   1   5     0     164.317     0.038   0.000   0.000   0.236
 C3   C2 #5      C5 #8      C6       22  22  37  37     0    -137.507     0.000   0.000   0.000   0.000
 C3   C2 #5      C5 #8      C10      22  22  37  37     0      43.850     0.000   0.000   0.000   0.000
 C4   C2 #5      C3 #6      H1        1  22  22   5     0      -0.733     0.236   0.000   0.000   0.236
 C4   C2 #5      C3 #6      H2        1  22  22   5     0     143.122     0.160   0.000   0.000   0.236
 C4   C2 #5      C5 #8      C6        1  22  37  37     0      77.297     0.000   0.000   0.000   0.000
 C4   C2 #5      C5 #8      C10       1  22  37  37     0    -101.346     0.000   0.000   0.000   0.000
 C5   C2 #5      C3 #6      H1       37  22  22   5     0    -144.914     0.149   0.000   0.000   0.236
 C5   C2 #5      C3 #6      H2       37  22  22   5     0      -1.059     0.236   0.000   0.000   0.236
 C5   C2 #5      C4 #7      H3       37  22   1   5     0    -173.436     0.007   0.000   0.000   0.236
 C5   C2 #5      C4 #7      H4       37  22   1   5     0     -49.610     0.017   0.000   0.000   0.236
 C5   C6 #9      C7 #10     C8       37  37  37  37     0       0.352     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H6       37  37  37   5     0    -179.579     0.000   0.000   7.000   0.000
 C5   C10 #13    C9 #12     C8       37  37  37  37     0      -0.183     0.000   0.000   7.000   0.000
 C5   C10 #13    C9 #12     H8       37  37  37   5     0    -179.988     0.000   0.000   7.000   0.000
 C6   C5 #8      C10 #13    C9       37  37  37  37     0       0.603     0.001   0.000   7.000   0.000
 C6   C5 #8      C10 #13    H9       37  37  37   5     0    -178.852     0.003   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0       0.097     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     H7       37  37  37   5     0     179.972     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      C10      37  37  37  37     0      -0.687     0.001   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0      -0.180     0.000   0.000   7.000   0.000
 C7   C8 #11     C9 #12     H8       37  37  37   5     0     179.625     0.000   0.000   7.000   0.000
 C8   C7 #10     C6 #9      H5       37  37  37   5     0     179.901     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    H9       37  37  37   5     0     179.279     0.001   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H6       37  37  37   5     0    -179.973     0.000   0.000   7.000   0.000
 C10  C5 #8      C6 #9      H5       37  37  37   5     0     179.769     0.000   0.000   7.000   0.000
 C10  C9 #12     C8 #11     H7       37  37  37   5     0     179.945     0.000   0.000   7.000   0.000
 H5   C6 #9      C7 #10     H6        5  37  37   5     0      -0.029     0.000   0.000   7.000   0.000
 H6   C7 #10     C8 #11     H7        5  37  37   5     0      -0.098     0.000   0.000   7.000   0.000
 H7   C8 #11     C9 #12     H8        5  37  37   5     0      -0.250     0.000   0.000   7.000   0.000
 H8   C9 #12     C10 #13    H9        5  37  37   5     0      -0.526     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.5599


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.951    19.788    47.512   -27.724    -8.463     0.626

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL1 #2     BR1 #1      4.926   -0.191    0.042   -0.233    3.489  4.219  0.323 
 C1 #4      BR1 #1      4.227   -0.156    0.134   -0.290   -6.088  4.175  0.157 
 C3 #6      BR1 #1      3.531    0.284    1.220   -0.935    3.199  4.175  0.157 
 C4 #7      CL1 #2      3.171    1.008    2.269   -1.261   -5.712  4.017  0.136 
 C4 #7      CL2 #3      4.206   -0.126    0.075   -0.201   -4.323  4.017  0.136 
 C5 #8      BR1 #1      3.408    0.981    2.367   -1.386    0.530  4.265  0.162 
 C5 #8      CL1 #2      4.175   -0.136    0.123   -0.259    0.429  4.142  0.136 
 C5 #8      CL2 #3      3.184    1.520    3.022   -1.502    0.560  4.142  0.136 
 C6 #9      BR1 #1      4.372   -0.157    0.118   -0.275    2.591  4.265  0.162 
 C6 #9      CL1 #2      4.641   -0.098    0.031   -0.129    2.414  4.142  0.136 
 C6 #9      CL2 #3      3.458    0.345    1.228   -0.882    3.228  4.142  0.136 
 C6 #9      C1 #4       3.322    0.310    0.832   -0.521   -5.037  4.095  0.067 
 C6 #9      C3 #6       3.822   -0.051    0.159   -0.210    1.929  4.095  0.067 
 C6 #9      C4 #7       3.302    0.314    0.835   -0.521   -3.622  4.075  0.067 
 C7 #10     CL2 #3      4.451   -0.116    0.054   -0.170    2.515  4.142  0.136 
 C7 #10     C1 #4       4.622   -0.047    0.014   -0.060   -4.846  4.095  0.067 
 C7 #10     C2 #5       3.855   -0.055    0.144   -0.199    0.603  4.095  0.067 
 C7 #10     C4 #7       4.570   -0.048    0.015   -0.063   -3.504  4.075  0.067 
 C8 #11     C2 #5       4.365   -0.059    0.029   -0.088    0.711  4.095  0.067 
 C8 #11     C5 #8       2.830    3.500    5.210   -1.710    0.415  4.193  0.068 
 C9 #12     BR1 #1      4.754   -0.119    0.039   -0.159    2.385  4.265  0.162 
 C9 #12     CL2 #3      4.927   -0.073    0.014   -0.087    2.275  4.142  0.136 
 C9 #12     C2 #5       3.863   -0.056    0.140   -0.196    0.602  4.095  0.067 
 C9 #12     C3 #6       4.527   -0.051    0.018   -0.069    2.177  4.095  0.067 
 C9 #12     C6 #9       2.779    4.176    6.094   -1.918    1.981  4.193  0.068 
 C10 #13    BR1 #1      3.665    0.174    1.041   -0.867    3.084  4.265  0.162 
 C10 #13    CL2 #3      4.049   -0.134    0.182   -0.316    2.762  4.142  0.136 
 C10 #13    C1 #4       3.671   -0.012    0.261   -0.273   -4.565  4.095  0.067 
 C10 #13    C3 #6       3.172    0.665    1.366   -0.701    2.319  4.095  0.067 
 C10 #13    C4 #7       3.518    0.060    0.406   -0.346   -3.403  4.075  0.067 
 C10 #13    C7 #10      2.781    4.160    6.073   -1.913    1.980  4.193  0.068 
 H1 #14     BR1 #1      3.432    0.015    0.267   -0.252   -2.193  3.900  0.055 
 H1 #14     CL1 #2      2.897    0.468    0.994   -0.525   -1.921  3.713  0.053 
 H1 #14     CL2 #3      3.672   -0.052    0.061   -0.113   -1.521  3.713  0.053 
 H1 #14     C4 #7       2.760    0.323    0.637   -0.314    2.881  3.599  0.028 
 H1 #14     C5 #8       3.548   -0.019    0.057   -0.076   -0.221  3.793  0.025 
 H1 #14     C10 #13     4.007   -0.022    0.012   -0.034   -1.228  3.793  0.025 
 H2 #15     BR1 #1      4.146   -0.049    0.025   -0.073   -1.820  3.900  0.055 
 H2 #15     CL1 #2      3.691   -0.053    0.057   -0.109   -1.513  3.713  0.053 
 H2 #15     CL2 #3      2.857    0.576    1.150   -0.574   -1.947  3.713  0.053 
 H2 #15     C4 #7       3.502   -0.027    0.040   -0.067    2.279  3.599  0.028 
 H2 #15     C5 #8       2.830    0.409    0.736   -0.327   -0.277  3.793  0.025 
 H2 #15     C6 #9       4.064   -0.021    0.010   -0.031   -1.211  3.793  0.025 
 H2 #15     C10 #13     2.940    0.242    0.498   -0.256   -1.666  3.793  0.025 
 H3 #16     CL1 #2      2.713    1.135    1.934   -0.799    0.000  3.713  0.053 
 H3 #16     C1 #4       2.775    0.335    0.649   -0.315    0.000  3.633  0.027 
 H3 #16     C3 #6       2.790    0.310    0.614   -0.304    0.000  3.633  0.027 
 H3 #16     C5 #8       3.522   -0.017    0.062   -0.080    0.000  3.793  0.025 
 H3 #16     H1 #14      2.603    0.009    0.110   -0.102    0.000  2.970  0.022 
 H4 #17     CL1 #2      3.609   -0.051    0.075   -0.126    0.000  3.713  0.053 
 H4 #17     C1 #4       3.208    0.005    0.128   -0.123    0.000  3.633  0.027 
 H4 #17     C3 #6       3.517   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H4 #17     C5 #8       2.767    0.542    0.919   -0.378    0.000  3.793  0.025 
 H4 #17     C6 #9       3.038    0.143    0.351   -0.208    0.000  3.793  0.025 
 H4 #17     C10 #13     3.867   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H5 #18     CL1 #2      4.194   -0.036    0.011   -0.047   -2.668  3.713  0.053 
 H5 #18     CL2 #3      3.384   -0.025    0.168   -0.192   -3.297  3.713  0.053 
 H5 #18     C1 #4       3.225    0.001    0.121   -0.119    6.915  3.633  0.027 
 H5 #18     C2 #5       2.763    0.354    0.677   -0.323   -0.837  3.633  0.027 
 H5 #18     C4 #7       3.286   -0.014    0.088   -0.102    4.853  3.599  0.028 
 H5 #18     C8 #11      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H5 #18     C9 #12      3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H5 #18     C10 #13     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H5 #18     H4 #17      2.811   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H6 #19     C5 #8       3.428   -0.008    0.087   -0.095   -0.344  3.793  0.025 
 H6 #19     C9 #12      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H6 #19     C10 #13     3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H6 #19     H5 #18      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H7 #20     C5 #8       3.917   -0.024    0.016   -0.040   -0.402  3.793  0.025 
 H7 #20     C6 #9       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H7 #20     C10 #13     3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H7 #20     H6 #19      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H8 #21     C5 #8       3.427   -0.008    0.087   -0.095   -0.344  3.793  0.025 
 H8 #21     C6 #9       3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H8 #21     C7 #10      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #21     H7 #20      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H9 #22     BR1 #1      3.448    0.008    0.252   -0.244   -3.275  3.900  0.055 
 H9 #22     C1 #4       3.851   -0.025    0.013   -0.037    5.805  3.633  0.027 
 H9 #22     C2 #5       2.785    0.317    0.625   -0.307   -0.830  3.633  0.027 
 H9 #22     C3 #6       2.931    0.141    0.362   -0.221   -3.342  3.633  0.027 
 H9 #22     C4 #7       3.662   -0.028    0.022   -0.050    4.361  3.599  0.028 
 H9 #22     C6 #9       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #22     C7 #10      3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H9 #22     C8 #11      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H9 #22     H2 #15      2.539    0.028    0.148   -0.120    1.924  2.970  0.022 
 H9 #22     H8 #21      2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VOJGEG
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O3 #1         6    O4 #2        51    C3 #3         1    C4 #4         3
 H2 #5        24    H3 #6        52    H10 #7        5    H11 #8        5
 H12 #9        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O3 #1       OC=O   O4 #2       O=+    C3 #3       CR     C4 #4       C=O 
 H2 #5       HOCO   H3 #6       HO=+   H10 #7      HC     H11 #8      HC  
 H12 #9      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O3 #1     -0.650    O4 #2     -0.450    C3 #3      0.061    C4 #4      1.039
 H2 #5      0.500    H3 #6      0.500    H10 #7     0.000    H11 #8     0.000
 H12 #9     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O3 #1      0.000    O4 #2      1.000    C3 #3      0.000    C4 #4      0.000
 H2 #5      0.000    H3 #6      0.000    H10 #7     0.000    H11 #8     0.000
 H12 #9     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.40802
 
 Bond Stretching          0.32721
 Angle Bending            2.31950
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.51777
 Bond Torsion
     Rotatable Bonds      0.71353
     Ring Bonds           0.00000
     Total Torsion        0.71353
 Nonbonded
     vdW Repulsion        2.45317
     vdW Attraction      -1.79660
     Net vdW              0.65657
 Electrostatic          -21.90705
 
     RMS gradient =  8.13E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O3 #1      C4 #4          6    3     0      1.332    1.355   -0.023     0.229     5.801
 O3 #1      H2 #5          6   24     0      0.984    0.981    0.003     0.004     7.403
 O4 #2      C4 #4         51    3     0      1.280    1.290   -0.010     0.066     8.562
 O4 #2      H3 #6         51   52     0      0.987    0.987    0.000     0.000     7.100
 C3 #3      C4 #4          1    3     0      1.483    1.492   -0.009     0.027     4.190
 C3 #3      H10 #7         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #3      H11 #8         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H12 #9         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.3272


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C4   O3 #1      H2     3    6   24    0     114.195    111.948      2.247      0.063      0.583
 C4   O4 #2      H3     3   51   52    0     108.719    111.360     -2.641      0.142      0.913
 C4   C3 #3      H10    3    1    5    0     109.678    108.385      1.293      0.024      0.650
 C4   C3 #3      H11    3    1    5    0     109.532    108.385      1.147      0.019      0.650
 C4   C3 #3      H12    3    1    5    0     109.532    108.385      1.147      0.019      0.650
 H10  C3 #3      H11    5    1    5    0     109.453    108.836      0.617      0.004      0.516
 H10  C3 #3      H12    5    1    5    0     109.453    108.836      0.617      0.004      0.516
 H11  C3 #3      H12    5    1    5    0     109.178    108.836      0.342      0.001      0.516
 O3   C4 #4      O4     6    3   51    0     120.721    120.427      0.294      0.003      1.409
 O3   C4 #4      C3     6    3    1    0     118.141    109.716      8.425      1.528      1.043
 O4   C4 #4      C3    51    3    1    0     121.137    116.573      4.564      0.513      1.160

     TOTAL ANGLE STRAIN ENERGY =     2.3195


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C4   O3 #1      H2     3    6   24    0     114.195      2.247     -0.023     -0.028      0.215
 H2   O3 #1      C4    24    6    3    0     114.195      2.247      0.003      0.001      0.064
 C4   O4 #2      H3     3   51   52    0     108.719     -2.641     -0.010      0.020      0.300
 H3   O4 #2      C4    52   51    3    0     108.719     -2.641      0.000      0.000      0.100
 C4   C3 #3      H10    3    1    5    0     109.678      1.293     -0.009     -0.005      0.157
 H10  C3 #3      C4     5    1    3    0     109.678      1.293     -0.001      0.000      0.115
 C4   C3 #3      H11    3    1    5    0     109.532      1.147     -0.009     -0.004      0.157
 H11  C3 #3      C4     5    1    3    0     109.532      1.147      0.000      0.000      0.115
 C4   C3 #3      H12    3    1    5    0     109.532      1.147     -0.009     -0.004      0.157
 H12  C3 #3      C4     5    1    3    0     109.532      1.147      0.000      0.000      0.115
 H10  C3 #3      H11    5    1    5    0     109.453      0.617     -0.001      0.000      0.115
 H11  C3 #3      H10    5    1    5    0     109.453      0.617      0.000      0.000      0.115
 H10  C3 #3      H12    5    1    5    0     109.453      0.617     -0.001      0.000      0.115
 H12  C3 #3      H10    5    1    5    0     109.453      0.617      0.000      0.000      0.115
 H11  C3 #3      H12    5    1    5    0     109.178      0.342      0.000      0.000      0.115
 H12  C3 #3      H11    5    1    5    0     109.178      0.342      0.000      0.000      0.115
 O3   C4 #4      O4     6    3   51    0     120.721      0.294     -0.023     -0.005      0.300
 O4   C4 #4      O3    51    3    6    0     120.721      0.294     -0.010     -0.002      0.300
 O3   C4 #4      C3     6    3    1    0     118.141      8.425     -0.023     -0.355      0.732
 C3   C4 #4      O3     1    3    6    0     118.141      8.425     -0.009     -0.068      0.338
 O4   C4 #4      C3    51    3    1    0     121.137      4.564     -0.010     -0.035      0.300
 C3   C4 #4      O4     1    3   51    0     121.137      4.564     -0.009     -0.033      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5178


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   C4   O4   C3 #3          6  3 51  1         0.000       0.000      0.141
 O3   C4   C3   O4 #2          6  3  1 51         0.000       0.000      0.141
 O4   C4   C3   O3 #1         51  3  1  6         0.000       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O3   C4 #4      O4 #2      H3        6   3  51  52     0       0.000     0.000   0.000  13.500   0.000
 O3   C4 #4      C3 #3      H10       6   3   1   5     0    -180.000     0.000   0.000  -0.624   0.330
 O3   C4 #4      C3 #3      H11       6   3   1   5     0     -59.857    -0.467   0.000  -0.624   0.330
 O3   C4 #4      C3 #3      H12       6   3   1   5     0      59.858    -0.467   0.000  -0.624   0.330
 O4   C4 #4      O3 #1      H2       51   3   6  24     0     179.999     0.000   0.700   6.500  -0.400
 O4   C4 #4      C3 #3      H10      51   3   1   5     0       0.000     0.350   0.000   1.543   0.350
 O4   C4 #4      C3 #3      H11      51   3   1   5     0     120.143     1.504   0.000   1.543   0.350
 O4   C4 #4      C3 #3      H12      51   3   1   5     0    -120.142     1.504   0.000   1.543   0.350
 C3   C4 #4      O3 #1      H2        1   3   6  24     0      -0.002    -1.711  -1.166   5.078  -0.545
 C3   C4 #4      O4 #2      H3        1   3  51  52     0    -180.000     0.000   0.000  13.549   0.000

   TOTAL TORSION STRAIN ENERGY =     0.7135


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -20.537     0.657     2.453    -1.797   -21.907     0.714

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H2 #5      O4 #2       3.114   -0.032    0.013   -0.045  -17.710  2.854  0.040 
 H2 #5      C3 #3       2.469    0.483    0.896   -0.413    3.016  3.276  0.033 
 H3 #6      O3 #1       2.287   -0.013    0.049   -0.062  -34.639  2.469  0.019 
 H3 #6      C3 #3       3.231   -0.033    0.039   -0.072    2.315  3.276  0.033 
 H10 #7     O3 #1       3.316   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H10 #7     O4 #2       2.513    0.120    0.387   -0.268    0.000  3.035  0.039 
 H11 #8     O3 #1       2.712    0.147    0.411   -0.265    0.000  3.325  0.035 
 H11 #8     O4 #2       3.113   -0.038    0.028   -0.066    0.000  3.035  0.039 
 H11 #8     H2 #5       2.524   -0.007    0.074   -0.082    0.000  2.792  0.021 
 H12 #9     O3 #1       2.712    0.146    0.411   -0.265    0.000  3.325  0.035 
 H12 #9     O4 #2       3.113   -0.038    0.028   -0.066    0.000  3.035  0.039 
 H12 #9     H2 #5       2.524   -0.007    0.074   -0.082    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VOJJIN

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    N1 #3        58    O2 #4        32
 N2 #5        40    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11        1    H1 #12       71
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17       28    H8 #18       28    H13 #19       5    H14 #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    O1 #2       O2P    N1 #3       NPD+   O2 #4       O2P 
 N2 #5       NC=N   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CR     H1 #12      HP  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HNCN   H8 #18      HNCN   H13 #19     HC     H14 #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.936    O1 #2     -0.950    N1 #3     -0.210    O2 #4     -0.950
 N2 #5     -0.900    C1 #6      0.461    C2 #7     -0.150    C3 #8     -0.150
 C4 #9     -0.150    C5 #10     0.211    C6 #11     0.488    H1 #12    -0.036
 H3 #13     0.150    H4 #14     0.150    H5 #15     0.150    H6 #16     0.150
 H7 #17     0.400    H8 #18     0.400    H13 #19    0.000    H14 #20    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2     -0.500    N1 #3      1.000    O2 #4     -0.500
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000    H8 #18     0.000    H13 #19    0.000    H14 #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -8.99563
 
 Bond Stretching          1.78108
 Angle Bending            5.65222
 Out-of-Plane Bending     0.52118
 Stretch-Bend            -0.18560
 Bond Torsion
     Rotatable Bonds      4.00640
     Ring Bonds           0.44294
     Total Torsion        4.44934
 Nonbonded
     vdW Repulsion       38.55443
     vdW Attraction     -19.35036
     Net vdW             19.20408
 Electrostatic          -40.41793
 
     RMS gradient =  6.47E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.512    1.510    0.002     0.001     8.296
 P1 #1      O2 #4         25   32     0      1.518    1.510    0.008     0.036     8.296
 P1 #1      C6 #11        25    1     0      1.837    1.810    0.027     0.147     2.980
 P1 #1      H1 #12        25   71     0      1.411    1.411    0.000     0.000     3.001
 N1 #3      C1 #6         58   37     0      1.353    1.326    0.027     0.373     7.432
 N1 #3      C5 #10        58   37     0      1.355    1.326    0.029     0.430     7.432
 N1 #3      C6 #11        58    1     0      1.476    1.451    0.025     0.191     4.329
 N2 #5      C1 #6         40   37     0      1.399    1.398    0.001     0.001     6.168
 N2 #5      H7 #17        40   28     0      1.012    1.018   -0.006     0.017     6.576
 N2 #5      H8 #18        40   28     0      1.019    1.018    0.001     0.000     6.576
 C1 #6      C2 #7         37   37     0      1.405    1.374    0.031     0.364     5.573
 C2 #7      C3 #8         37   37     0      1.390    1.374    0.016     0.094     5.573
 C2 #7      H3 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C3 #8      C4 #9         37   37     0      1.383    1.374    0.009     0.034     5.573
 C3 #8      H4 #14        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #9      C5 #10        37   37     0      1.387    1.374    0.013     0.069     5.573
 C4 #9      H5 #15        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #10     H6 #16        37    5     0      1.088    1.084    0.004     0.007     5.306
 C6 #11     H13 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #11     H14 #20        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.7811


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25   32    0     119.835    122.857     -3.022      0.255      1.248
 O1   P1 #1      C6    32   25    1    0     104.267    107.891     -3.624      0.350      1.186
 O1   P1 #1      H1    32   25   71    0     112.036    117.733     -5.697      0.475      0.642
 O2   P1 #1      C6    32   25    1    0     103.332    107.891     -4.559      0.558      1.186
 O2   P1 #1      H1    32   25   71    0     111.713    117.733     -6.020      0.532      0.642
 C6   P1 #1      H1     1   25   71    0     103.570    109.363     -5.793      0.411      0.537
 C1   N1 #3      C5    37   58   37    0     121.127    122.710     -1.583      0.055      0.996
 C1   N1 #3      C6    37   58    1    0     121.873    119.236      2.637      0.150      1.003
 C5   N1 #3      C6    37   58    1    0     116.806    119.236     -2.430      0.132      1.003
 C1   N2 #5      H7    37   40   28    0     118.751    110.288      8.463      0.978      0.662
 C1   N2 #5      H8    37   40   28    0     112.747    110.288      2.459      0.086      0.662
 H7   N2 #5      H8    28   40   28    0     110.493    109.160      1.333      0.022      0.560
 N1   C1 #6      N2    58   37   40    0     123.380    119.417      3.963      0.369      1.103
 N1   C1 #6      C2    58   37   37    0     118.480    120.052     -1.572      0.056      1.014
 N2   C1 #6      C2    40   37   37    0     118.023    121.633     -3.610      0.306      1.045
 C1   C2 #7      C3    37   37   37    0     120.782    119.977      0.805      0.009      0.669
 C1   C2 #7      H3    37   37    5    0     119.989    120.571     -0.582      0.004      0.563
 C3   C2 #7      H3    37   37    5    0     119.220    120.571     -1.351      0.023      0.563
 C2   C3 #8      C4    37   37   37    0     118.886    119.977     -1.091      0.018      0.669
 C2   C3 #8      H4    37   37    5    0     120.546    120.571     -0.025      0.000      0.563
 C4   C3 #8      H4    37   37    5    0     120.550    120.571     -0.021      0.000      0.563
 C3   C4 #9      C5    37   37   37    0     119.092    119.977     -0.885      0.012      0.669
 C3   C4 #9      H5    37   37    5    0     120.886    120.571      0.315      0.001      0.563
 C5   C4 #9      H5    37   37    5    0     120.017    120.571     -0.554      0.004      0.563
 N1   C5 #10     C4    58   37   37    0     121.241    120.052      1.189      0.031      1.014
 N1   C5 #10     H6    58   37    5    0     117.244    113.316      3.928      0.230      0.699
 C4   C5 #10     H6    37   37    5    0     121.502    120.571      0.931      0.011      0.563
 P1   C6 #11     N1    25    1   58    0     110.073    110.234     -0.161      0.001      0.916
 P1   C6 #11     H13   25    1    5    0     109.435    109.486     -0.051      0.000      0.487
 P1   C6 #11     H14   25    1    5    0     111.662    109.486      2.176      0.050      0.487
 N1   C6 #11     H13   58    1    5    0     108.017    105.481      2.536      0.104      0.750
 N1   C6 #11     H14   58    1    5    0     110.420    105.481      4.939      0.387      0.750
 H13  C6 #11     H14    5    1    5    0     107.118    108.836     -1.718      0.034      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.6522


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      O2    32   25   32    0     119.835     -3.022      0.002     -0.004      0.300
 O2   P1 #1      O1    32   25   32    0     119.835     -3.022      0.008     -0.018      0.300
 O1   P1 #1      C6    32   25    1    0     104.267     -3.624      0.002     -0.004      0.300
 C6   P1 #1      O1     1   25   32    0     104.267     -3.624      0.027     -0.073      0.300
 O1   P1 #1      H1    32   25   71    0     112.036     -5.697      0.002     -0.003      0.150
 O2   P1 #1      C6    32   25    1    0     103.332     -4.559      0.008     -0.027      0.300
 C6   P1 #1      O2     1   25   32    0     103.332     -4.559      0.027     -0.092      0.300
 O2   P1 #1      H1    32   25   71    0     111.713     -6.020      0.008     -0.018      0.150
 C6   P1 #1      H1     1   25   71    0     103.570     -5.793      0.027     -0.059      0.150
 C1   N1 #3      C5    37   58   37    0     121.127     -1.583      0.027     -0.032      0.300
 C5   N1 #3      C1    37   58   37    0     121.127     -1.583      0.029     -0.035      0.300
 C1   N1 #3      C6    37   58    1    0     121.873      2.637      0.027      0.054      0.300
 C6   N1 #3      C1     1   58   37    0     121.873      2.637      0.025      0.050      0.300
 C5   N1 #3      C6    37   58    1    0     116.806     -2.430      0.029     -0.053      0.300
 C6   N1 #3      C5     1   58   37    0     116.806     -2.430      0.025     -0.046      0.300
 C1   N2 #5      H7    37   40   28    0     118.751      8.463      0.001      0.012      0.423
 H7   N2 #5      C1    28   40   37    0     118.751      8.463     -0.006     -0.023      0.186
 C1   N2 #5      H8    37   40   28    0     112.747      2.459      0.001      0.004      0.423
 H8   N2 #5      C1    28   40   37    0     112.747      2.459      0.001      0.001      0.186
 H7   N2 #5      H8    28   40   28    0     110.493      1.333     -0.006     -0.002      0.094
 H8   N2 #5      H7    28   40   28    0     110.493      1.333      0.001      0.000      0.094
 N1   C1 #6      N2    58   37   40    0     123.380      3.963      0.027      0.081      0.300
 N2   C1 #6      N1    40   37   58    0     123.380      3.963      0.001      0.004      0.300
 N1   C1 #6      C2    58   37   37    0     118.480     -1.572      0.027     -0.032      0.300
 C2   C1 #6      N1    37   37   58    0     118.480     -1.572      0.031     -0.037      0.300
 N2   C1 #6      C2    40   37   37    0     118.023     -3.610      0.001     -0.011      0.901
 C2   C1 #6      N2    37   37   40    0     118.023     -3.610      0.031     -0.121      0.429
 C1   C2 #7      C3    37   37   37    0     120.782      0.805      0.031     -0.026     -0.411
 C3   C2 #7      C1    37   37   37    0     120.782      0.805      0.016     -0.013     -0.411
 C1   C2 #7      H3    37   37    5    0     119.989     -0.582      0.031     -0.011      0.250
 H3   C2 #7      C1     5   37   37    0     119.989     -0.582      0.004     -0.001      0.279
 C3   C2 #7      H3    37   37    5    0     119.220     -1.351      0.016     -0.013      0.250
 H3   C2 #7      C3     5   37   37    0     119.220     -1.351      0.004     -0.003      0.279
 C2   C3 #8      C4    37   37   37    0     118.886     -1.091      0.016      0.018     -0.411
 C4   C3 #8      C2    37   37   37    0     118.886     -1.091      0.009      0.010     -0.411
 C2   C3 #8      H4    37   37    5    0     120.546     -0.025      0.016      0.000      0.250
 H4   C3 #8      C2     5   37   37    0     120.546     -0.025      0.004      0.000      0.279
 C4   C3 #8      H4    37   37    5    0     120.550     -0.021      0.009      0.000      0.250
 H4   C3 #8      C4     5   37   37    0     120.550     -0.021      0.004      0.000      0.279
 C3   C4 #9      C5    37   37   37    0     119.092     -0.885      0.009      0.009     -0.411
 C5   C4 #9      C3    37   37   37    0     119.092     -0.885      0.013      0.012     -0.411
 C3   C4 #9      H5    37   37    5    0     120.886      0.315      0.009      0.002      0.250
 H5   C4 #9      C3     5   37   37    0     120.886      0.315      0.003      0.001      0.279
 C5   C4 #9      H5    37   37    5    0     120.017     -0.554      0.013     -0.005      0.250
 H5   C4 #9      C5     5   37   37    0     120.017     -0.554      0.003     -0.001      0.279
 N1   C5 #10     C4    58   37   37    0     121.241      1.189      0.029      0.026      0.300
 C4   C5 #10     N1    37   37   58    0     121.241      1.189      0.013      0.012      0.300
 N1   C5 #10     H6    58   37    5    0     117.244      3.928      0.029      0.086      0.300
 H6   C5 #10     N1     5   37   58    0     117.244      3.928      0.004      0.004      0.100
 C4   C5 #10     H6    37   37    5    0     121.502      0.931      0.013      0.008      0.250
 H6   C5 #10     C4     5   37   37    0     121.502      0.931      0.004      0.003      0.279
 P1   C6 #11     N1    25    1   58    0     110.073     -0.161      0.027     -0.005      0.500
 N1   C6 #11     P1    58    1   25    0     110.073     -0.161      0.025     -0.003      0.300
 P1   C6 #11     H13   25    1    5    0     109.435     -0.051      0.027     -0.001      0.350
 H13  C6 #11     P1     5    1   25    0     109.435     -0.051      0.003      0.000      0.050
 P1   C6 #11     H14   25    1    5    0     111.662      2.176      0.027      0.051      0.350
 H14  C6 #11     P1     5    1   25    0     111.662      2.176     -0.001      0.000      0.050
 N1   C6 #11     H13   58    1    5    0     108.017      2.536      0.025      0.049      0.300
 H13  C6 #11     N1     5    1   58    0     108.017      2.536      0.003      0.002      0.100
 N1   C6 #11     H14   58    1    5    0     110.420      4.939      0.025      0.095      0.300
 H14  C6 #11     N1     5    1   58    0     110.420      4.939     -0.001     -0.001      0.100
 H13  C6 #11     H14    5    1    5    0     107.118     -1.718      0.003     -0.002      0.115
 H14  C6 #11     H13    5    1    5    0     107.118     -1.718     -0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1856


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C5   C6 #11        37 58 37  1        -4.433       0.011      0.025
 C1   N1   C6   C5 #10        37 58  1 37         4.468       0.011      0.025
 C5   N1   C6   C1 #6         37 58  1 37        -4.251       0.010      0.025
 C1   N2   H7   H8 #18        37 40 28 28       -43.659       0.167      0.004
 C1   N2   H8   H7 #17        37 40 28 28        41.019       0.148      0.004
 H7   N2   H8   C1 #6         28 40 28 37       -40.252       0.142      0.004
 N1   C1   N2   C2 #7         58 37 40 37         3.528       0.010      0.035
 N1   C1   C2   N2 #5         58 37 37 40        -3.351       0.009      0.035
 N2   C1   C2   N1 #3         40 37 37 58         3.337       0.009      0.035
 C1   C2   C3   H3 #13        37 37 37  5         0.965       0.000      0.015
 C1   C2   H3   C3 #8         37 37  5 37        -0.958       0.000      0.015
 C3   C2   H3   C1 #6         37 37  5 37         0.950       0.000      0.015
 C2   C3   C4   H4 #14        37 37 37  5         1.350       0.001      0.015
 C2   C3   H4   C4 #9         37 37  5 37        -1.372       0.001      0.015
 C4   C3   H4   C2 #7         37 37  5 37         1.372       0.001      0.015
 C3   C4   C5   H5 #15        37 37 37  5         0.722       0.000      0.015
 C3   C4   H5   C5 #10        37 37  5 37        -0.735       0.000      0.015
 C5   C4   H5   C3 #8         37 37  5 37         0.729       0.000      0.015
 N1   C5   C4   H6 #16        58 37 37  5        -1.123       0.001      0.035
 N1   C5   H6   C4 #9         58 37  5 37         1.080       0.001      0.035
 C4   C5   H6   N1 #3         37 37  5 58        -1.127       0.001      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.5212


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C6 #11     N1 #3      C1       25   1  58  37     0     -91.450     0.000   0.000   0.000   0.000
 P1   C6 #11     N1 #3      C5       25   1  58  37     0      83.543     0.000   0.000   0.000   0.000
 O1   P1 #1      C6 #11     N1       32  25   1  58     0    -175.976     0.003   0.000   0.000   0.300
 O1   P1 #1      C6 #11     H13      32  25   1   5     0     -57.413    -0.091   0.000  -0.130   0.214
 O1   P1 #1      C6 #11     H14      32  25   1   5     0      61.011    -0.099   0.000  -0.130   0.214
 N1   C1 #6      N2 #5      H7       58  37  40  28     0       9.680     0.113   0.000   4.000   0.000
 N1   C1 #6      N2 #5      H8       58  37  40  28     0     141.212     1.570   0.000   4.000   0.000
 N1   C1 #6      C2 #7      C3       58  37  37  37     0      -4.719     0.047   0.000   7.000   0.000
 N1   C1 #6      C2 #7      H3       58  37  37   5     0     176.395     0.028   0.000   7.000   0.000
 N1   C5 #10     C4 #9      C3       58  37  37  37     0       0.889     0.002   0.000   7.000   0.000
 N1   C5 #10     C4 #9      H5       58  37  37   5     0    -179.945     0.000   0.000   7.000   0.000
 N1   C6 #11     P1 #1      O2       58   1  25  32     0     -49.974     0.020   0.000   0.000   0.300
 N1   C6 #11     P1 #1      H1       58   1  25  71     0      66.661     0.009   0.000   0.000   0.300
 O2   P1 #1      C6 #11     H13      32  25   1   5     0      68.589    -0.102   0.000  -0.130   0.214
 O2   P1 #1      C6 #11     H14      32  25   1   5     0    -172.987     0.005   0.000  -0.130   0.214
 N2   C1 #6      N1 #3      C5       40  37  58  37     0    -176.349     0.024   0.000   6.000   0.000
 N2   C1 #6      N1 #3      C6       40  37  58   1     0      -1.570     0.005   0.000   6.000   0.000
 N2   C1 #6      C2 #7      C3       40  37  37  37     0     179.077     0.002   0.000   7.000   0.000
 N2   C1 #6      C2 #7      H3       40  37  37   5     0       0.192     0.000   0.000   7.000   0.000
 C1   N1 #3      C5 #10     C4       37  58  37  37     0      -5.891     0.063   0.000   6.000   0.000
 C1   N1 #3      C5 #10     H6       37  58  37   5     0     172.845     0.093   0.000   6.000   0.000
 C1   N1 #3      C6 #11     H13      37  58   1   5     0     149.119     0.000   0.000   0.000   0.000
 C1   N1 #3      C6 #11     H14      37  58   1   5     0      32.288     0.000   0.000   0.000   0.000
 C1   C2 #7      C3 #8      C4       37  37  37  37     0      -0.054     0.000   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H4       37  37  37   5     0    -178.487     0.005   0.000   7.000   0.000
 C2   C1 #6      N1 #3      C5       37  37  58  37     0       7.665     0.107   0.000   6.000   0.000
 C2   C1 #6      N1 #3      C6       37  37  58   1     0    -177.556     0.011   0.000   6.000   0.000
 C2   C1 #6      N2 #5      H7       37  37  40  28     0    -174.317     0.101   0.715   2.628   3.355
 C2   C1 #6      N2 #5      H8       37  37  40  28     0     -42.785     2.469   0.715   2.628   3.355
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       1.969     0.008   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H5       37  37  37   5     0    -177.189     0.017   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H6       37  37  37   5     0    -177.793     0.010   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H3       37  37  37   5     0     178.840     0.003   0.000   7.000   0.000
 C4   C5 #10     N1 #3      C6       37  37  58   1     0     179.077     0.002   0.000   6.000   0.000
 C5   N1 #3      C6 #11     H13      37  58   1   5     0     -35.888     0.000   0.000   0.000   0.000
 C5   N1 #3      C6 #11     H14      37  58   1   5     0    -152.720     0.000   0.000   0.000   0.000
 C5   C4 #9      C3 #8      H4       37  37  37   5     0    -179.598     0.000   0.000   7.000   0.000
 C6   N1 #3      C5 #10     H6        1  58  37   5     0      -2.187     0.009   0.000   6.000   0.000
 H1   P1 #1      C6 #11     H13      71  25   1   5     0    -174.775     0.006   0.000   0.000   0.300
 H1   P1 #1      C6 #11     H14      71  25   1   5     0     -56.351     0.003   0.000   0.000   0.300
 H3   C2 #7      C3 #8      H4        5  37  37   5     0       0.407     0.000   0.000   7.000   0.000
 H4   C3 #8      C4 #9      H5        5  37  37   5     0       1.243     0.003   0.000   7.000   0.000
 H5   C4 #9      C5 #10     H6        5  37  37   5     0       1.373     0.004   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.4493


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -17.207    19.204    38.554   -19.350   -40.418     4.006

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #2       3.937   -0.062    0.028   -0.090   12.462  3.650  0.074 
 O2 #4      N1 #3       2.954    0.358    0.943   -0.585   16.541  3.650  0.074 
 N2 #5      P1 #1       3.762   -0.135    0.163   -0.298  -73.396  3.816  0.136 
 C1 #6      P1 #1       3.515    0.034    0.607   -0.573   30.148  3.995  0.125 
 C1 #6      O2 #4       3.899   -0.064    0.077   -0.141  -36.829  3.955  0.064 
 C2 #7      P1 #1       4.714   -0.070    0.014   -0.084   -9.788  3.995  0.125 
 C3 #8      N1 #3       2.763    2.449    3.793   -1.344    2.789  3.975  0.064 
 C3 #8      N2 #5       3.687   -0.029    0.223   -0.253    8.997  4.055  0.068 
 C4 #9      P1 #1       4.592   -0.080    0.020   -0.100  -10.047  3.995  0.125 
 C4 #9      O2 #4       4.023   -0.063    0.052   -0.115   11.619  3.955  0.064 
 C4 #9      N2 #5       4.175   -0.066    0.047   -0.112   10.610  4.055  0.068 
 C4 #9      C1 #6       2.777    4.213    6.141   -1.929   -6.092  4.193  0.068 
 C5 #10     P1 #1       3.370    0.241    0.994   -0.753   14.385  3.995  0.125 
 C5 #10     O2 #4       2.971    0.982    1.802   -0.820  -22.033  3.955  0.064 
 C5 #10     N2 #5       3.659   -0.021    0.245   -0.265  -12.751  4.055  0.068 
 C5 #10     C2 #7       2.729    4.955    7.107   -2.151   -2.836  4.193  0.068 
 C6 #11     N2 #5       2.904    1.251    2.215   -0.964  -37.028  3.914  0.070 
 C6 #11     C2 #7       3.748   -0.040    0.190   -0.230   -4.800  4.075  0.067 
 C6 #11     C3 #8       4.238   -0.063    0.040   -0.103   -5.669  4.075  0.067 
 C6 #11     C4 #9       3.712   -0.031    0.214   -0.244   -4.846  4.075  0.067 
 H1 #12     N1 #3       3.074   -0.035    0.048   -0.084    0.606  3.146  0.036 
 H1 #12     C1 #6       3.311   -0.031    0.044   -0.075   -1.649  3.403  0.031 
 H3 #13     N1 #3       3.357   -0.033    0.040   -0.073   -2.303  3.409  0.033 
 H3 #13     N2 #5       2.623    0.588    1.020   -0.432  -12.580  3.563  0.030 
 H3 #13     C4 #9       3.372    0.000    0.106   -0.106   -1.638  3.793  0.025 
 H3 #13     C5 #10      3.817   -0.024    0.023   -0.047    2.718  3.793  0.025 
 H4 #14     C1 #6       3.417   -0.007    0.090   -0.097    4.967  3.793  0.025 
 H4 #14     C5 #10      3.381   -0.001    0.103   -0.104    2.297  3.793  0.025 
 H4 #14     H3 #13      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H5 #15     N1 #3       3.368   -0.033    0.038   -0.071   -2.295  3.409  0.033 
 H5 #15     C1 #6       3.863   -0.024    0.019   -0.044    5.869  3.793  0.025 
 H5 #15     C2 #7       3.383   -0.002    0.102   -0.104   -1.633  3.793  0.025 
 H5 #15     H4 #14      2.494    0.047    0.181   -0.134    2.203  2.970  0.022 
 H6 #16     P1 #1       3.276   -0.054    0.116   -0.169   14.019  3.449  0.061 
 H6 #16     O2 #4       2.654    0.263    0.587   -0.323  -17.502  3.368  0.034 
 H6 #16     C1 #6       3.320    0.011    0.128   -0.117    5.111  3.793  0.025 
 H6 #16     C2 #7       3.816   -0.024    0.023   -0.047   -1.933  3.793  0.025 
 H6 #16     C3 #8       3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H6 #16     C6 #11      2.544    0.893    1.421   -0.528    7.029  3.599  0.028 
 H6 #16     H5 #15      2.500    0.044    0.177   -0.132    2.198  2.970  0.022 
 H7 #17     P1 #1       3.263   -0.065    0.047   -0.112   37.537  3.174  0.067 
 H7 #17     N1 #3       2.647    0.075    0.296   -0.221   -7.756  3.146  0.036 
 H7 #17     C2 #7       3.317   -0.031    0.043   -0.074   -4.439  3.403  0.031 
 H7 #17     C6 #11      2.571    0.269    0.587   -0.318   24.728  3.276  0.033 
 H7 #17     H1 #12      2.655   -0.021    0.018   -0.039   -1.778  2.614  0.022 
 H8 #18     N1 #3       3.202   -0.035    0.029   -0.064   -6.433  3.146  0.036 
 H8 #18     C2 #7       2.594    0.392    0.755   -0.363   -5.651  3.403  0.031 
 H8 #18     H3 #13      2.469    0.003    0.097   -0.094    7.908  2.792  0.021 
 H13 #19    O1 #2       2.865    0.052    0.249   -0.197    0.000  3.368  0.034 
 H13 #19    O2 #4       2.940    0.017    0.184   -0.167    0.000  3.368  0.034 
 H13 #19    C1 #6       3.296    0.016    0.139   -0.123    0.000  3.793  0.025 
 H13 #19    C4 #9       3.884   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H13 #19    C5 #10      2.529    1.431    2.101   -0.670    0.000  3.793  0.025 
 H13 #19    H6 #16      2.274    0.254    0.498   -0.244    0.000  2.970  0.022 
 H14 #20    O1 #2       2.926    0.023    0.195   -0.172    0.000  3.368  0.034 
 H14 #20    O2 #4       3.591   -0.030    0.015   -0.045    0.000  3.368  0.034 
 H14 #20    N2 #5       2.574    0.735    1.221   -0.486    0.000  3.563  0.030 
 H14 #20    C1 #6       2.645    0.907    1.411   -0.504    0.000  3.793  0.025 
 H14 #20    C2 #7       4.009   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H14 #20    C5 #10      3.287    0.019    0.144   -0.125    0.000  3.793  0.025 
 H14 #20    H1 #12      2.825   -0.021    0.018   -0.039    0.000  2.792  0.021 
 H14 #20    H7 #17      2.011    0.542    0.894   -0.352    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VUWXUG
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        35    C1 #2         3    N1 #3        10    O2 #4         7
 H1 #5        28    C1A #6        3    N1A #7       10    O2A #8        7
 O1A #9       35    H1A #10      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OM     C1 #2       C=ON   N1 #3       NC=O   O2 #4       O=CN
 H1 #5       HNCO   C1A #6      C=ON   N1A #7      NC=O   O2A #8      O=CN
 O1A #9      OM     H1A #10     HNCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.712    C1 #2      0.630    N1 #3     -0.718    O2 #4     -0.570
 H1 #5      0.370    C1A #6     0.630    N1A #7    -0.718    O2A #8    -0.570
 O1A #9    -0.712    H1A #10    0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -1.000    C1 #2      0.000    N1 #3      0.000    O2 #4      0.000
 H1 #5      0.000    C1A #6     0.000    N1A #7     0.000    O2A #8     0.000
 O1A #9    -1.000    H1A #10    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    201.69806
 
 Bond Stretching          3.47467
 Angle Bending            4.59047
 Out-of-Plane Bending    -1.51818
 Stretch-Bend             0.92595
 Bond Torsion
     Rotatable Bonds      2.69214
     Ring Bonds           0.00000
     Total Torsion        2.69214
 Nonbonded
     vdW Repulsion       12.32936
     vdW Attraction      -6.13870
     Net vdW              6.19067
 Electrostatic          185.34234
 
     RMS gradient =  1.23E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      N1 #3         35   10     0      1.390    1.375    0.015     0.081     4.898
 C1 #2      N1 #3          3   10     0      1.400    1.369    0.031     0.390     5.829
 C1 #2      O2 #4          3    7     0      1.230    1.222    0.008     0.054    12.950
 C1 #2      C1A #6         3    3     1      1.585    1.489    0.096     2.424     4.418
 N1 #3      H1 #5         10   28     0      1.015    1.015    0.000     0.000     6.663
 C1A #6     N1A #7         3   10     0      1.400    1.369    0.031     0.390     5.829
 C1A #6     O2A #8         3    7     0      1.230    1.222    0.008     0.054    12.950
 N1A #7     O1A #9        10   35     0      1.390    1.375    0.015     0.081     4.898
 N1A #7     H1A #10       10   28     0      1.015    1.015    0.000     0.000     6.663

      TOTAL BOND STRAIN ENERGY =     3.4747


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #2      O2    10    3    7    0     127.967    127.152      0.815      0.013      0.907
 N1   C1 #2      C1A   10    3    3    1     112.263    110.421      1.842      0.083      1.129
 O2   C1 #2      C1A    7    3    3    1     119.767    117.024      2.743      0.149      0.919
 O1   N1 #3      C1    35   10    3    0     120.239    112.633      7.606      1.675      1.395
 O1   N1 #3      H1    35   10   28    0     117.311    114.000      3.311      0.196      0.836
 C1   N1 #3      H1     3   10   28    0     116.555    120.277     -3.722      0.179      0.575
 C1   C1A #6     N1A    3    3   10    1     112.263    110.421      1.842      0.083      1.129
 C1   C1A #6     O2A    3    3    7    1     119.767    117.024      2.743      0.149      0.919
 N1A  C1A #6     O2A   10    3    7    0     127.967    127.152      0.815      0.013      0.907
 C1A  N1A #7     O1A    3   10   35    0     120.239    112.633      7.606      1.675      1.395
 C1A  N1A #7     H1A    3   10   28    0     116.555    120.277     -3.722      0.179      0.575
 O1A  N1A #7     H1A   35   10   28    0     117.311    114.000      3.311      0.196      0.836

     TOTAL ANGLE STRAIN ENERGY =     4.5905


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #2      O2    10    3    7    0     127.967      0.815      0.031      0.023      0.353
 O2   C1 #2      N1     7    3   10    0     127.967      0.815      0.008      0.012      0.771
 N1   C1 #2      C1A   10    3    3    1     112.263      1.842      0.031      0.044      0.300
 C1A  C1 #2      N1     3    3   10    1     112.263      1.842      0.096      0.133      0.300
 O2   C1 #2      C1A    7    3    3    1     119.767      2.743      0.008      0.046      0.866
 C1A  C1 #2      O2     3    3    7    1     119.767      2.743      0.096     -0.061     -0.093
 O1   N1 #3      C1    35   10    3    0     120.239      7.606      0.015      0.088      0.300
 C1   N1 #3      O1     3   10   35    0     120.239      7.606      0.031      0.180      0.300
 O1   N1 #3      H1    35   10   28    0     117.311      3.311      0.015      0.038      0.300
 H1   N1 #3      O1    28   10   35    0     117.311      3.311      0.000      0.000      0.100
 C1   N1 #3      H1     3   10   28    0     116.555     -3.722      0.031     -0.040      0.137
 H1   N1 #3      C1    28   10    3    0     116.555     -3.722      0.000      0.000      0.066
 C1   C1A #6     N1A    3    3   10    1     112.263      1.842      0.096      0.133      0.300
 N1A  C1A #6     C1    10    3    3    1     112.263      1.842      0.031      0.044      0.300
 C1   C1A #6     O2A    3    3    7    1     119.767      2.743      0.096     -0.061     -0.093
 O2A  C1A #6     C1     7    3    3    1     119.767      2.743      0.008      0.046      0.866
 N1A  C1A #6     O2A   10    3    7    0     127.967      0.815      0.031      0.023      0.353
 O2A  C1A #6     N1A    7    3   10    0     127.967      0.815      0.008      0.012      0.771
 C1A  N1A #7     O1A    3   10   35    0     120.239      7.606      0.031      0.180      0.300
 O1A  N1A #7     C1A   35   10    3    0     120.239      7.606      0.015      0.088      0.300
 C1A  N1A #7     H1A    3   10   28    0     116.555     -3.722      0.031     -0.040      0.137
 H1A  N1A #7     C1A   28   10    3    0     116.555     -3.722      0.000      0.000      0.066
 O1A  N1A #7     H1A   35   10   28    0     117.311      3.311      0.015      0.038      0.300
 H1A  N1A #7     O1A   28   10   35    0     117.311      3.311      0.000      0.000      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9260


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C1   O2   C1A #6        10  3  7  3         0.652       0.001      0.130
 N1   C1   C1A  O2 #4         10  3  3  7        -0.556       0.001      0.130
 O2   C1   C1A  N1 #3          7  3  3 10         0.592       0.001      0.130
 O1   N1   C1   H1 #5         35 10  3 28       -24.608      -0.266     -0.020
 O1   N1   H1   C1 #2         35 10 28  3        23.884      -0.250     -0.020
 C1   N1   H1   O1 #1          3 10 28 35       -23.714      -0.247     -0.020
 C1   C1A  N1A  O2A #8         3  3 10  7        -0.556       0.001      0.130
 C1   C1A  O2A  N1A #7         3  3  7 10         0.592       0.001      0.130
 N1A  C1A  O2A  C1 #2         10  3  7  3        -0.652       0.001      0.130
 C1A  N1A  O1A  H1A #10        3 10 35 28       -24.608      -0.266     -0.020
 C1A  N1A  H1A  O1A #9         3 10 28 35        23.714      -0.247     -0.020
 O1A  N1A  H1A  C1A #6        35 10 28  3       -23.884      -0.250     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.5182


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #3      C1 #2      O2       35  10   3   7     0     -16.388     0.478   0.000   6.000   0.000
 O1   N1 #3      C1 #2      C1A      35  10   3   3     2     164.316     0.438   0.000   6.000   0.000
 C1   C1A #6     N1A #7     O1A       3   3  10  35     2    -164.316     0.438   0.000   6.000   0.000
 C1   C1A #6     N1A #7     H1A       3   3  10  28     2     -12.060     0.262   0.000   6.000   0.000
 N1   C1 #2      C1A #6     N1A      10   3   3  10     1     180.000     0.000   0.000   0.600   0.000
 N1   C1 #2      C1A #6     O2A      10   3   3   7     1      -0.640     0.000   0.000   0.600   0.000
 O2   C1 #2      N1 #3      H1        7   3  10  28     0    -168.644     0.168   1.435   4.975  -0.454
 O2   C1 #2      C1A #6     N1A       7   3   3  10     1       0.640     0.000   0.000   0.600   0.000
 O2   C1 #2      C1A #6     O2A       7   3   3   7     1     180.000     0.000  -0.260   1.084   0.193
 H1   N1 #3      C1 #2      C1A      28  10   3   3     2      12.060     0.262   0.000   6.000   0.000
 O2A  C1A #6     N1A #7     O1A       7   3  10  35     0      16.388     0.478   0.000   6.000   0.000
 O2A  C1A #6     N1A #7     H1A       7   3  10  28     0     168.644     0.168   1.435   4.975  -0.454

   TOTAL TORSION STRAIN ENERGY =     2.6921


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   194.225     6.191    12.329    -6.139   185.342     2.692

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      O1 #1       2.883    1.564    2.593   -1.028   34.461  3.994  0.062 
 C1A #6     O1 #1       3.779   -0.030    0.232   -0.262  -29.174  4.159  0.070 
 C1A #6     H1 #5       2.529    0.378    0.744   -0.366   22.509  3.299  0.033 
 N1A #7     N1 #3       3.704   -0.065    0.134   -0.199   34.201  3.890  0.072 
 N1A #7     O2 #4       2.736    1.385    2.401   -1.016   36.592  3.717  0.070 
 O2A #8     O1 #1       4.097   -0.061    0.045   -0.106   32.497  3.994  0.062 
 O2A #8     N1 #3       2.736    1.385    2.401   -1.016   36.592  3.717  0.070 
 O2A #8     O2 #4       3.526   -0.076    0.068   -0.143   22.630  3.493  0.076 
 O2A #8     H1 #5       2.305   -0.016    0.040   -0.056  -29.741  2.443  0.019 
 O1A #9     C1 #2       3.779   -0.030    0.232   -0.262  -29.174  4.159  0.070 
 O1A #9     O2 #4       4.097   -0.061    0.045   -0.106   32.497  3.994  0.062 
 O1A #9     O2A #8      2.883    1.564    2.593   -1.028   34.461  3.994  0.062 
 H1A #10    C1 #2       2.529    0.378    0.744   -0.366   22.509  3.299  0.033 
 H1A #10    O2 #4       2.305   -0.016    0.040   -0.056  -29.741  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VUXGOK

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2         7    C1 #3        63    C2 #4        64
 C3 #5        64    C4 #6        63    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11        3    C10 #12       1
 N1 #13       40    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21       28    H9 #22       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       O=CR   C1 #3       C5A    C2 #4       C5B 
 C3 #5       C5B    C4 #6       C5A    C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      C=OR   C10 #12     CR  
 N1 #13      NC=C   H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HNCC   H9 #22      HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    O2 #2     -0.570    C1 #3      0.055    C2 #4      0.083
 C3 #5      0.000    C4 #6      0.140    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11     0.594    C10 #12    0.061
 N1 #13    -0.883    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.400    H9 #22     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 N1 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     40.70548
 
 Bond Stretching          1.88183
 Angle Bending            2.92373
 Out-of-Plane Bending    -0.16677
 Stretch-Bend            -0.63584
 Bond Torsion
     Rotatable Bonds      1.16122
     Ring Bonds           0.00447
     Total Torsion        1.16569
 Nonbonded
     vdW Repulsion       34.02490
     vdW Attraction     -18.36480
     Net vdW             15.66010
 Electrostatic           19.87673
 
     RMS gradient =  1.80E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #3         59   63     0      1.371    1.360    0.011     0.051     5.787
 O1 #1      C4 #6         59   63     0      1.362    1.360    0.002     0.001     5.787
 O2 #2      C9 #11         7    3     0      1.233    1.222    0.011     0.117    12.950
 C1 #3      C2 #4         63   64     0      1.382    1.377    0.005     0.015     7.118
 C1 #3      C9 #11        63    3     1      1.446    1.423    0.023     0.207     5.468
 C2 #4      C3 #5         64   64     0      1.419    1.418    0.001     0.000     4.313
 C2 #4      N1 #13        64   40     0      1.348    1.351   -0.003     0.004     6.644
 C3 #5      C4 #6         64   63     0      1.390    1.377    0.013     0.086     7.118
 C3 #5      C8 #10        64   37     0      1.408    1.379    0.029     0.346     6.161
 C4 #6      C5 #7         63   37     0      1.393    1.372    0.021     0.192     6.095
 C5 #7      C6 #8         37   37     0      1.399    1.374    0.025     0.234     5.573
 C5 #7      H1 #14        37    5     0      1.083    1.084   -0.001     0.000     5.306
 C6 #8      C7 #9         37   37     0      1.397    1.374    0.023     0.207     5.573
 C6 #8      H2 #15        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #9      C8 #10        37   37     0      1.403    1.374    0.029     0.309     5.573
 C7 #9      H3 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C8 #10     H4 #17        37    5     0      1.085    1.084    0.001     0.001     5.306
 C9 #11     C10 #12        3    1     0      1.509    1.492    0.017     0.087     4.190
 C10 #12    H5 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #12    H6 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #12    H7 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 N1 #13     H8 #21        40   28     0      1.015    1.018   -0.003     0.006     6.576
 N1 #13     H9 #22        40   28     0      1.022    1.018    0.004     0.006     6.576

      TOTAL BOND STRAIN ENERGY =     1.8818


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4    63   59   63    0     107.300    106.313      0.987      0.027      1.273
 O1   C1 #3      C2    59   63   64    0     109.332    110.108     -0.776      0.014      1.035
 O1   C1 #3      C9    59   63    3    1     119.114    117.219      1.895      0.090      1.158
 C2   C1 #3      C9    64   63    3    1     131.552    130.065      1.487      0.037      0.766
 C1   C2 #4      C3    63   64   64    0     107.431    108.239     -0.808      0.012      0.866
 C1   C2 #4      N1    63   64   40    0     126.154    123.538      2.616      0.140      0.948
 C3   C2 #4      N1    64   64   40    0     126.415    123.853      2.562      0.131      0.928
 C2   C3 #5      C4    64   64   63    0     105.347    108.239     -2.892      0.162      0.866
 C2   C3 #5      C8    64   64   37    0     136.287    136.087      0.200      0.001      0.854
 C4   C3 #5      C8    63   64   37    0     118.366    117.966      0.400      0.003      0.906
 O1   C4 #6      C3    59   63   64    0     110.589    110.108      0.481      0.005      1.035
 O1   C4 #6      C5    59   63   37    0     125.260    124.836      0.424      0.004      1.041
 C3   C4 #6      C5    64   63   37    0     124.151    122.881      1.270      0.024      0.679
 C4   C5 #7      C6    63   37   37    0     116.550    111.243      5.307      0.284      0.478
 C4   C5 #7      H1    63   37    5    0     121.420    121.238      0.182      0.001      0.702
 C6   C5 #7      H1    37   37    5    0     122.030    120.571      1.459      0.026      0.563
 C5   C6 #8      C7    37   37   37    0     121.127    119.977      1.150      0.019      0.669
 C5   C6 #8      H2    37   37    5    0     119.356    120.571     -1.215      0.018      0.563
 C7   C6 #8      H2    37   37    5    0     119.517    120.571     -1.054      0.014      0.563
 C6   C7 #9      C8    37   37   37    0     120.989    119.977      1.012      0.015      0.669
 C6   C7 #9      H3    37   37    5    0     119.607    120.571     -0.964      0.012      0.563
 C8   C7 #9      H3    37   37    5    0     119.404    120.571     -1.167      0.017      0.563
 C3   C8 #10     C7    64   37   37    0     118.818    112.567      6.251      0.346      0.423
 C3   C8 #10     H4    64   37    5    0     120.732    121.446     -0.714      0.006      0.523
 C7   C8 #10     H4    37   37    5    0     120.450    120.571     -0.121      0.000      0.563
 O2   C9 #11     C1     7    3   63    1     123.366    126.456     -3.090      0.222      1.036
 O2   C9 #11     C10    7    3    1    0     120.098    124.410     -4.312      0.394      0.938
 C1   C9 #11     C10   63    3    1    1     116.534    117.001     -0.467      0.004      0.909
 C9   C10 #12    H5     3    1    5    0     109.532    108.385      1.147      0.019      0.650
 C9   C10 #12    H6     3    1    5    0     110.066    108.385      1.681      0.040      0.650
 C9   C10 #12    H7     3    1    5    0     110.017    108.385      1.632      0.038      0.650
 H5   C10 #12    H6     5    1    5    0     108.405    108.836     -0.431      0.002      0.516
 H5   C10 #12    H7     5    1    5    0     108.517    108.836     -0.319      0.001      0.516
 H6   C10 #12    H7     5    1    5    0     110.265    108.836      1.429      0.023      0.516
 C2   N1 #13     H8    64   40   28    0     122.230    117.057      5.173      0.373      0.659
 C2   N1 #13     H9    64   40   28    0     120.179    117.057      3.122      0.138      0.659
 H8   N1 #13     H9    28   40   28    0     113.875    109.160      4.715      0.264      0.560

     TOTAL ANGLE STRAIN ENERGY =     2.9237


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4    63   59   63    0     107.300      0.987      0.011      0.014      0.497
 C4   O1 #1      C1    63   59   63    0     107.300      0.987      0.002      0.002      0.497
 O1   C1 #3      C2    59   63   64    0     109.332     -0.776      0.011     -0.019      0.852
 C2   C1 #3      O1    64   63   59    0     109.332     -0.776      0.005     -0.004      0.332
 O1   C1 #3      C9    59   63    3    1     119.114      1.895      0.011      0.016      0.300
 C9   C1 #3      O1     3   63   59    1     119.114      1.895      0.023      0.034      0.300
 C2   C1 #3      C9    64   63    3    1     131.552      1.487      0.005      0.006      0.300
 C9   C1 #3      C2     3   63   64    1     131.552      1.487      0.023      0.026      0.300
 C1   C2 #4      C3    63   64   64    0     107.431     -0.808      0.005     -0.002      0.206
 C3   C2 #4      C1    64   64   63    0     107.431     -0.808      0.001      0.000      0.030
 C1   C2 #4      N1    63   64   40    0     126.154      2.616      0.005      0.011      0.300
 N1   C2 #4      C1    40   64   63    0     126.154      2.616     -0.003     -0.006      0.300
 C3   C2 #4      N1    64   64   40    0     126.415      2.562      0.001      0.002      0.300
 N1   C2 #4      C3    40   64   64    0     126.415      2.562     -0.003     -0.006      0.300
 C2   C3 #5      C4    64   64   63    0     105.347     -2.892      0.001      0.000      0.030
 C4   C3 #5      C2    63   64   64    0     105.347     -2.892      0.013     -0.020      0.206
 C2   C3 #5      C8    64   64   37    0     136.287      0.200      0.001      0.000      0.377
 C8   C3 #5      C2    37   64   64    0     136.287      0.200      0.029      0.004      0.277
 C4   C3 #5      C8    63   64   37    0     118.366      0.400      0.013      0.004      0.299
 C8   C3 #5      C4    37   64   63    0     118.366      0.400      0.029      0.002      0.059
 O1   C4 #6      C3    59   63   64    0     110.589      0.481      0.002      0.002      0.852
 C3   C4 #6      O1    64   63   59    0     110.589      0.481      0.013      0.005      0.332
 O1   C4 #6      C5    59   63   37    0     125.260      0.424      0.002      0.001      0.300
 C5   C4 #6      O1    37   63   59    0     125.260      0.424      0.021      0.007      0.300
 C3   C4 #6      C5    64   63   37    0     124.151      1.270      0.013      0.021      0.497
 C5   C4 #6      C3    37   63   64    0     124.151      1.270      0.021     -0.003     -0.045
 C4   C5 #7      C6    63   37   37    0     116.550      5.307      0.021     -0.061     -0.215
 C6   C5 #7      C4    37   37   63    0     116.550      5.307      0.025     -0.057     -0.173
 C4   C5 #7      H1    63   37    5    0     121.420      0.182      0.021      0.004      0.434
 H1   C5 #7      C4     5   37   63    0     121.420      0.182     -0.001      0.000      0.216
 C6   C5 #7      H1    37   37    5    0     122.030      1.459      0.025      0.023      0.250
 H1   C5 #7      C6     5   37   37    0     122.030      1.459     -0.001     -0.001      0.279
 C5   C6 #8      C7    37   37   37    0     121.127      1.150      0.025     -0.029     -0.411
 C7   C6 #8      C5    37   37   37    0     121.127      1.150      0.023     -0.028     -0.411
 C5   C6 #8      H2    37   37    5    0     119.356     -1.215      0.025     -0.019      0.250
 H2   C6 #8      C5     5   37   37    0     119.356     -1.215      0.004     -0.004      0.279
 C7   C6 #8      H2    37   37    5    0     119.517     -1.054      0.023     -0.015      0.250
 H2   C6 #8      C7     5   37   37    0     119.517     -1.054      0.004     -0.003      0.279
 C6   C7 #9      C8    37   37   37    0     120.989      1.012      0.023     -0.024     -0.411
 C8   C7 #9      C6    37   37   37    0     120.989      1.012      0.029     -0.030     -0.411
 C6   C7 #9      H3    37   37    5    0     119.607     -0.964      0.023     -0.014      0.250
 H3   C7 #9      C6     5   37   37    0     119.607     -0.964      0.004     -0.003      0.279
 C8   C7 #9      H3    37   37    5    0     119.404     -1.167      0.029     -0.021      0.250
 H3   C7 #9      C8     5   37   37    0     119.404     -1.167      0.004     -0.003      0.279
 C3   C8 #10     C7    64   37   37    0     118.818      6.251      0.029     -0.103     -0.229
 C7   C8 #10     C3    37   37   64    0     118.818      6.251      0.029     -0.103     -0.229
 C3   C8 #10     H4    64   37    5    0     120.732     -0.714      0.029     -0.019      0.364
 H4   C8 #10     C3     5   37   64    0     120.732     -0.714      0.001      0.000      0.167
 C7   C8 #10     H4    37   37    5    0     120.450     -0.121      0.029     -0.002      0.250
 H4   C8 #10     C7     5   37   37    0     120.450     -0.121      0.001      0.000      0.279
 O2   C9 #11     C1     7    3   63    2     123.366     -3.090      0.011     -0.026      0.300
 C1   C9 #11     O2    63    3    7    2     123.366     -3.090      0.023     -0.055      0.300
 O2   C9 #11     C10    7    3    1    0     120.098     -4.312      0.011     -0.105      0.856
 C10  C9 #11     O2     1    3    7    0     120.098     -4.312      0.017     -0.029      0.154
 C1   C9 #11     C10   63    3    1    2     116.534     -0.467      0.023     -0.008      0.300
 C10  C9 #11     C1     1    3   63    2     116.534     -0.467      0.017     -0.006      0.300
 C9   C10 #12    H5     3    1    5    0     109.532      1.147      0.017      0.008      0.157
 H5   C10 #12    C9     5    1    3    0     109.532      1.147      0.001      0.000      0.115
 C9   C10 #12    H6     3    1    5    0     110.066      1.681      0.017      0.011      0.157
 H6   C10 #12    C9     5    1    3    0     110.066      1.681      0.000      0.000      0.115
 C9   C10 #12    H7     3    1    5    0     110.017      1.632      0.017      0.011      0.157
 H7   C10 #12    C9     5    1    3    0     110.017      1.632      0.000      0.000      0.115
 H5   C10 #12    H6     5    1    5    0     108.405     -0.431      0.001      0.000      0.115
 H6   C10 #12    H5     5    1    5    0     108.405     -0.431      0.000      0.000      0.115
 H5   C10 #12    H7     5    1    5    0     108.517     -0.319      0.001      0.000      0.115
 H7   C10 #12    H5     5    1    5    0     108.517     -0.319      0.000      0.000      0.115
 H6   C10 #12    H7     5    1    5    0     110.265      1.429      0.000      0.000      0.115
 H7   C10 #12    H6     5    1    5    0     110.265      1.429      0.000      0.000      0.115
 C2   N1 #13     H8    64   40   28    0     122.230      5.173     -0.003     -0.012      0.300
 H8   N1 #13     C2    28   40   64    0     122.230      5.173     -0.003     -0.004      0.100
 C2   N1 #13     H9    64   40   28    0     120.179      3.122     -0.003     -0.007      0.300
 H9   N1 #13     C2    28   40   64    0     120.179      3.122      0.004      0.003      0.100
 H8   N1 #13     H9    28   40   28    0     113.875      4.715     -0.003     -0.004      0.094
 H9   N1 #13     H8    28   40   28    0     113.875      4.715      0.004      0.004      0.094

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6358


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   C9 #11        59 63 64  3         0.398       0.000      0.050
 O1   C1   C9   C2 #4         59 63  3 64        -0.430       0.000      0.050
 C2   C1   C9   O1 #1         64 63  3 59         0.502       0.000      0.050
 C1   C2   C3   N1 #13        63 64 64 40        -0.124       0.000      0.040
 C1   C2   N1   C3 #5         63 64 40 64         0.146       0.000      0.040
 C3   C2   N1   C1 #3         64 64 40 63        -0.147       0.000      0.040
 C2   C3   C4   C8 #10        64 64 63 37        -0.162       0.000     -0.011
 C2   C3   C8   C4 #6         64 64 37 63         0.226       0.000     -0.011
 C4   C3   C8   C2 #4         63 64 37 64        -0.177       0.000     -0.011
 O1   C4   C3   C5 #7         59 63 64 37         0.000       0.000      0.050
 O1   C4   C5   C3 #5         59 63 37 64         0.000       0.000      0.050
 C3   C4   C5   O1 #1         64 63 37 59         0.000       0.000      0.050
 C4   C5   C6   H1 #14        63 37 37  5         0.000       0.000      0.008
 C4   C5   H1   C6 #8         63 37  5 37         0.000       0.000      0.008
 C6   C5   H1   C4 #6         37 37  5 63         0.000       0.000      0.008
 C5   C6   C7   H2 #15        37 37 37  5         0.083       0.000      0.015
 C5   C6   H2   C7 #9         37 37  5 37        -0.082       0.000      0.015
 C7   C6   H2   C5 #7         37 37  5 37         0.082       0.000      0.015
 C6   C7   C8   H3 #16        37 37 37  5         0.091       0.000      0.015
 C6   C7   H3   C8 #10        37 37  5 37        -0.090       0.000      0.015
 C8   C7   H3   C6 #8         37 37  5 37         0.089       0.000      0.015
 C3   C8   C7   H4 #17        64 37 37  5        -0.172       0.000      0.012
 C3   C8   H4   C7 #9         64 37  5 37         0.175       0.000      0.012
 C7   C8   H4   C3 #5         37 37  5 64        -0.175       0.000      0.012
 O2   C9   C1   C10 #12        7  3 63  1        -0.371       0.000      0.138
 O2   C9   C10  C1 #3          7  3  1 63         0.358       0.000      0.138
 C1   C9   C10  O2 #2         63  3  1  7        -0.346       0.000      0.138
 C2   N1   H8   H9 #22        64 40 28 28        19.789      -0.060     -0.007
 C2   N1   H9   H8 #21        64 40 28 28       -19.347      -0.057     -0.007
 H8   N1   H9   C2 #4         28 40 28 64        18.251      -0.051     -0.007

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1668


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #3      C2 #4      C3       59  63  64  64     0      -0.139     0.000   0.000   7.000   0.000
 O1   C1 #3      C2 #4      N1       59  63  64  40     0     179.708     0.000   0.000   7.000   0.000
 O1   C1 #3      C9 #11     O2       59  63   3   7     1     176.677     0.008   0.000   2.500   0.000
 O1   C1 #3      C9 #11     C10      59  63   3   1     1      -2.908     0.006   0.000   2.500   0.000
 O1   C4 #6      C3 #5      C2       59  63  64  64     0      -0.005     0.000   0.000   7.000   0.000
 O1   C4 #6      C3 #5      C8       59  63  64  37     0    -179.821     0.000   0.000   7.000   0.000
 O1   C4 #6      C5 #7      C6       59  63  37  37     0     179.930     0.000   0.000   7.000   0.000
 O1   C4 #6      C5 #7      H1       59  63  37   5     0      -0.021     0.000   0.000   7.000   0.000
 O2   C9 #11     C1 #3      C2        7   3  63  64     1      -2.749     0.006   0.000   2.500   0.000
 O2   C9 #11     C10 #12    H5        7   3   1   5     0       1.882     0.965   0.659  -1.407   0.308
 O2   C9 #11     C10 #12    H6        7   3   1   5     0     120.975    -0.567   0.659  -1.407   0.308
 O2   C9 #11     C10 #12    H7        7   3   1   5     0    -117.320    -0.626   0.659  -1.407   0.308
 C1   O1 #1      C4 #6      C3       63  59  63  64     0      -0.080     0.000   0.000   7.000   0.000
 C1   O1 #1      C4 #6      C5       63  59  63  37     0     179.928     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C4       63  64  64  63     0       0.087     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C8       63  64  64  37     0     179.853     0.000   0.000   7.000   0.000
 C1   C2 #4      N1 #13     H8       63  64  40  28     0     166.094     0.208   0.000   3.600   0.000
 C1   C2 #4      N1 #13     H9       63  64  40  28     0       9.150     0.091   0.000   3.600   0.000
 C1   C9 #11     C10 #12    H5       63   3   1   5     2    -178.519     0.001   0.000   0.500   0.350
 C1   C9 #11     C10 #12    H6       63   3   1   5     2     -59.425     0.371   0.000   0.500   0.350
 C1   C9 #11     C10 #12    H7       63   3   1   5     2      62.279     0.393   0.000   0.500   0.350
 C2   C1 #3      O1 #1      C4       64  63  59  63     0       0.136     0.000   0.000   7.000   0.000
 C2   C1 #3      C9 #11     C10      64  63   3   1     1     177.666     0.004   0.000   2.500   0.000
 C2   C3 #5      C4 #6      C5       64  64  63  37     0     179.988     0.000   0.000   7.000   0.000
 C2   C3 #5      C8 #10     C7       64  64  37  37     0    -179.910     0.000   0.000   7.000   0.000
 C2   C3 #5      C8 #10     H4       64  64  37   5     0      -0.110     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C9       64  64  63   3     0     179.329     0.001   0.000   7.000   0.000
 C3   C2 #4      N1 #13     H8       64  64  40  28     0     -14.088     0.213   0.000   3.600   0.000
 C3   C2 #4      N1 #13     H9       64  64  40  28     0    -171.032     0.087   0.000   3.600   0.000
 C3   C4 #6      C5 #7      C6       64  63  37  37     0      -0.062     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H1       64  63  37   5     0     179.988     0.000   0.000   7.000   0.000
 C3   C8 #10     C7 #9      C6       64  37  37  37     0       0.062     0.000   0.000   7.000   0.000
 C3   C8 #10     C7 #9      H3       64  37  37   5     0     179.957     0.000   0.000   7.000   0.000
 C4   O1 #1      C1 #3      C9       63  59  63   3     0    -179.409     0.001   0.000   7.000   0.000
 C4   C3 #5      C2 #4      N1       63  64  64  40     0    -179.760     0.000   0.000   7.000   0.000
 C4   C3 #5      C8 #10     C7       63  64  37  37     0      -0.166     0.000   0.000   7.000   0.000
 C4   C3 #5      C8 #10     H4       63  64  37   5     0     179.634     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C7       63  37  37  37     0      -0.051     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H2       63  37  37   5     0    -179.956     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      C8       37  63  64  37     0       0.172     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0       0.050     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H3       37  37  37   5     0    -179.846     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H4       37  37  37   5     0    -179.739     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      H1       37  37  37   5     0     179.899     0.000   0.000   7.000   0.000
 C8   C3 #5      C2 #4      N1       37  64  64  40     0       0.006     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H2       37  37  37   5     0     179.954     0.000   0.000   7.000   0.000
 C9   C1 #3      C2 #4      N1        3  63  64  40     0      -0.824     0.001   0.000   7.000   0.000
 H1   C5 #7      C6 #8      H2        5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H2   C6 #8      C7 #9      H3        5  37  37   5     0       0.059     0.000   0.000   7.000   0.000
 H3   C7 #9      C8 #10     H4        5  37  37   5     0       0.157     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.1657


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.698    15.660    34.025   -18.365    19.877     1.161

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.571   -0.075    0.057   -0.132   10.976  3.493  0.076 
 C2 #4      O2 #2       3.042    0.579    1.205   -0.626   -3.811  3.916  0.061 
 C3 #5      O2 #2       4.375   -0.044    0.014   -0.059    0.000  3.916  0.061 
 C5 #7      C1 #3       3.551    0.118    0.517   -0.400   -0.571  4.193  0.068 
 C5 #7      C2 #4       3.585    0.088    0.464   -0.376   -0.853  4.193  0.068 
 C6 #8      O1 #1       3.667   -0.048    0.139   -0.187    2.814  3.916  0.061 
 C6 #8      C1 #3       4.544   -0.056    0.024   -0.080   -0.596  4.193  0.068 
 C6 #8      C2 #4       4.180   -0.068    0.071   -0.138   -0.977  4.193  0.068 
 C6 #8      C3 #5       2.801    3.879    5.706   -1.827    0.000  4.193  0.068 
 C7 #9      O1 #1       4.098   -0.057    0.034   -0.090    3.363  3.916  0.061 
 C7 #9      C1 #3       4.587   -0.054    0.021   -0.075   -0.591  4.193  0.068 
 C7 #9      C2 #4       3.814   -0.030    0.221   -0.251   -0.802  4.193  0.068 
 C7 #9      C4 #6       2.744    4.711    6.790   -2.079   -1.872  4.193  0.068 
 C8 #10     O1 #1       3.572   -0.029    0.192   -0.222    2.888  3.916  0.061 
 C8 #10     C1 #3       3.658    0.036    0.367   -0.330   -0.554  4.193  0.068 
 C8 #10     C5 #7       2.842    3.351    5.015   -1.664    1.937  4.193  0.068 
 C9 #11     C3 #5       3.687   -0.017    0.248   -0.266    0.000  4.095  0.067 
 C9 #11     C4 #6       3.567    0.039    0.368   -0.329    5.726  4.095  0.067 
 C10 #12    O1 #1       2.793    1.123    2.015   -0.892   -1.496  3.747  0.067 
 C10 #12    C2 #4       3.862   -0.058    0.131   -0.189    0.322  4.075  0.067 
 C10 #12    C3 #5       4.694   -0.042    0.010   -0.053    0.000  4.075  0.067 
 C10 #12    C4 #6       4.144   -0.066    0.054   -0.119    0.676  4.075  0.067 
 N1 #13     O1 #1       3.550   -0.064    0.125   -0.189   17.106  3.717  0.070 
 N1 #13     O2 #2       3.057    0.247    0.745   -0.498   53.800  3.717  0.070 
 N1 #13     C4 #6       3.546    0.031    0.356   -0.325   -8.562  4.055  0.068 
 N1 #13     C7 #9       4.605   -0.046    0.013   -0.059    9.448  4.055  0.068 
 N1 #13     C8 #10      3.239    0.416    1.000   -0.584   10.031  4.055  0.068 
 N1 #13     C9 #11      3.137    0.445    1.055   -0.610  -40.986  3.938  0.070 
 H1 #14     O1 #1       2.750    0.082    0.309   -0.227   -3.735  3.280  0.036 
 H1 #14     C1 #3       4.055   -0.021    0.010   -0.032    0.667  3.793  0.025 
 H1 #14     C3 #5       3.436   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H1 #14     C7 #9       3.426   -0.008    0.088   -0.095   -1.612  3.793  0.025 
 H1 #14     C8 #10      3.925   -0.023    0.016   -0.039   -1.879  3.793  0.025 
 H2 #15     C3 #5       3.889   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H2 #15     C4 #6       3.368    0.001    0.107   -0.107    1.530  3.793  0.025 
 H2 #15     C8 #10      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H2 #15     H1 #14      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 H3 #16     C3 #5       3.406   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H3 #16     C4 #6       3.832   -0.024    0.022   -0.046    1.796  3.793  0.025 
 H3 #16     C5 #7       3.414   -0.006    0.091   -0.098   -1.617  3.793  0.025 
 H3 #16     H2 #15      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H4 #17     C2 #4       2.988    0.188    0.419   -0.231    1.021  3.793  0.025 
 H4 #17     C4 #6       3.395   -0.004    0.098   -0.101    1.518  3.793  0.025 
 H4 #17     C5 #7       3.928   -0.023    0.016   -0.039   -1.878  3.793  0.025 
 H4 #17     C6 #8       3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H4 #17     N1 #13      3.139    0.007    0.143   -0.136  -13.794  3.563  0.030 
 H4 #17     H3 #16      2.487    0.051    0.187   -0.137    2.209  2.970  0.022 
 H5 #18     O2 #2       2.494    0.468    0.895   -0.427    0.000  3.280  0.036 
 H5 #18     C1 #3       3.430   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H6 #19     O1 #1       2.758    0.077    0.300   -0.223    0.000  3.280  0.036 
 H6 #19     O2 #2       3.096   -0.030    0.075   -0.105    0.000  3.280  0.036 
 H6 #19     C1 #3       2.790    0.491    0.850   -0.359    0.000  3.793  0.025 
 H6 #19     C4 #6       4.061   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H7 #20     O1 #1       2.757    0.077    0.301   -0.224    0.000  3.280  0.036 
 H7 #20     O2 #2       3.076   -0.029    0.081   -0.110    0.000  3.280  0.036 
 H7 #20     C1 #3       2.809    0.450    0.792   -0.343    0.000  3.793  0.025 
 H8 #21     C1 #3       3.340   -0.031    0.040   -0.071    1.616  3.403  0.031 
 H8 #21     C3 #5       2.757    0.149    0.395   -0.246    0.000  3.403  0.031 
 H8 #21     C8 #10      3.077   -0.011    0.110   -0.121   -6.372  3.403  0.031 
 H8 #21     H4 #17      2.653   -0.019    0.040   -0.059    7.372  2.792  0.021 
 H9 #22     O2 #2       2.430   -0.019    0.020   -0.039  -30.528  2.443  0.019 
 H9 #22     C1 #3       2.692    0.225    0.512   -0.287    1.998  3.403  0.031 
 H9 #22     C3 #5       3.374   -0.031    0.035   -0.066    0.000  3.403  0.031 
 H9 #22     C9 #11      2.894    0.012    0.165   -0.154   26.799  3.299  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VUXPUZ

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           4
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    O3 #4        59
 N1 #5        43    N2 #6        65    C1 #7         1    C2 #8        64
 C3 #9        64    C4 #10       63    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    H1 #15       28    H2 #16       28
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    O3 #4       OFUR
 N1 #5       NSO2   N2 #6       N5A    C1 #7       CR     C2 #8       C5B 
 C3 #9       C5B    C4 #10      C5A    C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     H1 #15      HNSO   H2 #16      HNSO
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    O1 #2     -0.650    O2 #3     -0.650    O3 #4     -0.019
 N1 #5     -0.978    N2 #6     -0.410    C1 #7      0.286    C2 #8      0.108
 C3 #9      0.000    C4 #10     0.140    C5 #11    -0.150    C6 #12    -0.150
 C7 #13    -0.150    C8 #14    -0.150    H1 #15     0.420    H2 #16     0.420
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -50.22075
 
 Bond Stretching          1.73731
 Angle Bending            6.06757
 Out-of-Plane Bending     0.01614
 Stretch-Bend            -0.09802
 Bond Torsion
     Rotatable Bonds     -1.94648
     Ring Bonds           0.03396
     Total Torsion       -1.91251
 Nonbonded
     vdW Repulsion       31.24239
     vdW Attraction     -18.03010
     Net vdW             13.21230
 Electrostatic          -69.24353
 
     RMS gradient =  3.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.444    1.450   -0.006     0.030    10.748
 S1 #1      O2 #3         18   32     0      1.446    1.450   -0.004     0.014    10.748
 S1 #1      N1 #5         18   43     0      1.685    1.710   -0.025     0.154     3.301
 S1 #1      C1 #7         18    1     0      1.796    1.772    0.024     0.125     3.258
 O3 #4      N2 #6         59   65     0      1.384    1.388   -0.004     0.005     4.756
 O3 #4      C4 #10        59   63     0      1.358    1.360   -0.002     0.001     5.787
 N1 #5      H1 #15        43   28     0      1.023    1.028   -0.005     0.011     6.265
 N1 #5      H2 #16        43   28     0      1.022    1.028   -0.006     0.014     6.265
 N2 #6      C2 #8         65   64     0      1.342    1.335    0.007     0.030     8.258
 C1 #7      C2 #8          1   64     0      1.482    1.469    0.013     0.054     4.518
 C1 #7      H3 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #7      H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #8      C3 #9         64   64     0      1.421    1.418    0.003     0.003     4.313
 C3 #9      C4 #10        64   63     0      1.384    1.377    0.007     0.026     7.118
 C3 #9      C8 #14        64   37     0      1.406    1.379    0.027     0.304     6.161
 C4 #10     C5 #11        63   37     0      1.392    1.372    0.020     0.173     6.095
 C5 #11     C6 #12        37   37     0      1.399    1.374    0.025     0.229     5.573
 C5 #11     H5 #19        37    5     0      1.083    1.084   -0.001     0.000     5.306
 C6 #12     C7 #13        37   37     0      1.398    1.374    0.024     0.219     5.573
 C6 #12     H6 #20        37    5     0      1.088    1.084    0.004     0.007     5.306
 C7 #13     C8 #14        37   37     0      1.403    1.374    0.029     0.326     5.573
 C7 #13     H7 #21        37    5     0      1.089    1.084    0.005     0.008     5.306
 C8 #14     H8 #22        37    5     0      1.087    1.084    0.003     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     1.7373


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.247    120.924      1.323      0.060      1.569
 O1   S1 #1      N1    32   18   43    0     104.446    108.548     -4.102      0.595      1.569
 O1   S1 #1      C1    32   18    1    0     111.216    107.066      4.150      0.530      1.446
 O2   S1 #1      N1    32   18   43    0     104.223    108.548     -4.325      0.663      1.569
 O2   S1 #1      C1    32   18    1    0     110.348    107.066      3.282      0.334      1.446
 N1   S1 #1      C1    43   18    1    0     101.874     98.014      3.860      0.460      1.449
 N2   O3 #4      C4    65   59   63    0     109.588    107.755      1.833      0.127      1.750
 S1   N1 #5      H1    18   43   28    0     109.392    116.881     -7.489      0.813      0.628
 S1   N1 #5      H2    18   43   28    0     109.690    116.881     -7.191      0.748      0.628
 H1   N1 #5      H2    28   43   28    0     112.880    112.596      0.284      0.001      0.477
 O3   N2 #6      C2    59   65   64    0     105.903    103.452      2.451      0.231      1.788
 S1   C1 #7      C2    18    1   64    0     111.911    109.683      2.228      0.117      1.093
 S1   C1 #7      H3    18    1    5    0     107.339    106.855      0.484      0.003      0.663
 S1   C1 #7      H4    18    1    5    0     106.793    106.855     -0.062      0.000      0.663
 C2   C1 #7      H3    64    1    5    0     110.608    110.457      0.151      0.000      0.622
 C2   C1 #7      H4    64    1    5    0     111.092    110.457      0.635      0.005      0.622
 H3   C1 #7      H4     5    1    5    0     108.930    108.836      0.094      0.000      0.516
 N2   C2 #8      C1    65   64    1    0     119.524    120.640     -1.116      0.026      0.963
 N2   C2 #8      C3    65   64   64    0     111.308    113.570     -2.262      0.104      0.916
 C1   C2 #8      C3     1   64   64    0     129.108    128.061      1.047      0.018      0.766
 C2   C3 #9      C4    64   64   63    0     103.798    108.239     -4.441      0.386      0.866
 C2   C3 #9      C8    64   64   37    0     137.668    136.087      1.581      0.046      0.854
 C4   C3 #9      C8    63   64   37    0     118.534    117.966      0.568      0.006      0.906
 O3   C4 #10     C3    59   63   64    0     109.385    110.108     -0.723      0.012      1.035
 O3   C4 #10     C5    59   63   37    0     126.096    124.836      1.260      0.036      1.041
 C3   C4 #10     C5    64   63   37    0     124.518    122.881      1.637      0.039      0.679
 C4   C5 #11     C6    63   37   37    0     116.225    111.243      4.982      0.251      0.478
 C4   C5 #11     H5    63   37    5    0     121.573    121.238      0.335      0.002      0.702
 C6   C5 #11     H5    37   37    5    0     122.202    120.571      1.631      0.032      0.563
 C5   C6 #12     C7    37   37   37    0     121.099    119.977      1.122      0.018      0.669
 C5   C6 #12     H6    37   37    5    0     119.391    120.571     -1.180      0.017      0.563
 C7   C6 #12     H6    37   37    5    0     119.510    120.571     -1.061      0.014      0.563
 C6   C7 #13     C8    37   37   37    0     121.143    119.977      1.166      0.020      0.669
 C6   C7 #13     H7    37   37    5    0     119.540    120.571     -1.031      0.013      0.563
 C8   C7 #13     H7    37   37    5    0     119.316    120.571     -1.255      0.020      0.563
 C3   C8 #14     C7    64   37   37    0     118.479    112.567      5.912      0.311      0.423
 C3   C8 #14     H8    64   37    5    0     121.611    121.446      0.165      0.000      0.523
 C7   C8 #14     H8    37   37    5    0     119.907    120.571     -0.664      0.005      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.0676


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     122.247      1.323     -0.006     -0.008      0.404
 O2   S1 #1      O1    32   18   32    0     122.247      1.323     -0.004     -0.006      0.404
 O1   S1 #1      N1    32   18   43    0     104.446     -4.102     -0.006      0.025      0.384
 N1   S1 #1      O1    43   18   32    0     104.446     -4.102     -0.025      0.072      0.281
 O1   S1 #1      C1    32   18    1    0     111.216      4.150     -0.006     -0.025      0.390
 C1   S1 #1      O1     1   18   32    0     111.216      4.150      0.024     -0.022     -0.091
 O2   S1 #1      N1    32   18   43    0     104.223     -4.325     -0.004      0.018      0.384
 N1   S1 #1      O2    43   18   32    0     104.223     -4.325     -0.025      0.076      0.281
 O2   S1 #1      C1    32   18    1    0     110.348      3.282     -0.004     -0.014      0.390
 C1   S1 #1      O2     1   18   32    0     110.348      3.282      0.024     -0.018     -0.091
 N1   S1 #1      C1    43   18    1    0     101.874      3.860     -0.025     -0.146      0.607
 C1   S1 #1      N1     1   18   43    0     101.874      3.860      0.024     -0.002     -0.008
 N2   O3 #4      C4    65   59   63    0     109.588      1.833     -0.004     -0.015      0.874
 C4   O3 #4      N2    63   59   65    0     109.588      1.833     -0.002     -0.006      0.723
 S1   N1 #5      H1    18   43   28    0     109.392     -7.489     -0.025      0.164      0.350
 H1   N1 #5      S1    28   43   18    0     109.392     -7.489     -0.005      0.005      0.050
 S1   N1 #5      H2    18   43   28    0     109.690     -7.191     -0.025      0.157      0.350
 H2   N1 #5      S1    28   43   18    0     109.690     -7.191     -0.006      0.005      0.050
 H1   N1 #5      H2    28   43   28    0     112.880      0.284     -0.005     -0.001      0.150
 H2   N1 #5      H1    28   43   28    0     112.880      0.284     -0.006     -0.001      0.150
 O3   N2 #6      C2    59   65   64    0     105.903      2.451     -0.004     -0.027      1.177
 C2   N2 #6      O3    64   65   59    0     105.903      2.451      0.007      0.026      0.594
 S1   C1 #7      C2    18    1   64    0     111.911      2.228      0.024      0.066      0.500
 C2   C1 #7      S1    64    1   18    0     111.911      2.228      0.013      0.022      0.300
 S1   C1 #7      H3    18    1    5    0     107.339      0.484      0.024      0.006      0.218
 H3   C1 #7      S1     5    1   18    0     107.339      0.484      0.002      0.000      0.121
 S1   C1 #7      H4    18    1    5    0     106.793     -0.062      0.024     -0.001      0.218
 H4   C1 #7      S1     5    1   18    0     106.793     -0.062      0.002      0.000      0.121
 C2   C1 #7      H3    64    1    5    0     110.608      0.151      0.013      0.001      0.300
 H3   C1 #7      C2     5    1   64    0     110.608      0.151      0.002      0.000      0.100
 C2   C1 #7      H4    64    1    5    0     111.092      0.635      0.013      0.006      0.300
 H4   C1 #7      C2     5    1   64    0     111.092      0.635      0.002      0.000      0.100
 H3   C1 #7      H4     5    1    5    0     108.930      0.094      0.002      0.000      0.115
 H4   C1 #7      H3     5    1    5    0     108.930      0.094      0.002      0.000      0.115
 N2   C2 #8      C1    65   64    1    0     119.524     -1.116      0.007     -0.006      0.300
 C1   C2 #8      N2     1   64   65    0     119.524     -1.116      0.013     -0.011      0.300
 N2   C2 #8      C3    65   64   64    0     111.308     -2.262      0.007     -0.016      0.403
 C3   C2 #8      N2    64   64   65    0     111.308     -2.262      0.003     -0.001      0.079
 C1   C2 #8      C3     1   64   64    0     129.108      1.047      0.013      0.010      0.300
 C3   C2 #8      C1    64   64    1    0     129.108      1.047      0.003      0.002      0.300
 C2   C3 #9      C4    64   64   63    0     103.798     -4.441      0.003     -0.001      0.030
 C4   C3 #9      C2    63   64   64    0     103.798     -4.441      0.007     -0.016      0.206
 C2   C3 #9      C8    64   64   37    0     137.668      1.581      0.003      0.005      0.377
 C8   C3 #9      C2    37   64   64    0     137.668      1.581      0.027      0.030      0.277
 C4   C3 #9      C8    63   64   37    0     118.534      0.568      0.007      0.003      0.299
 C8   C3 #9      C4    37   64   63    0     118.534      0.568      0.027      0.002      0.059
 O3   C4 #10     C3    59   63   64    0     109.385     -0.723     -0.002      0.003      0.852
 C3   C4 #10     O3    64   63   59    0     109.385     -0.723      0.007     -0.004      0.332
 O3   C4 #10     C5    59   63   37    0     126.096      1.260     -0.002     -0.002      0.300
 C5   C4 #10     O3    37   63   59    0     126.096      1.260      0.020      0.019      0.300
 C3   C4 #10     C5    64   63   37    0     124.518      1.637      0.007      0.015      0.497
 C5   C4 #10     C3    37   63   64    0     124.518      1.637      0.020     -0.004     -0.045
 C4   C5 #11     C6    63   37   37    0     116.225      4.982      0.020     -0.055     -0.215
 C6   C5 #11     C4    37   37   63    0     116.225      4.982      0.025     -0.053     -0.173
 C4   C5 #11     H5    63   37    5    0     121.573      0.335      0.020      0.007      0.434
 H5   C5 #11     C4     5   37   63    0     121.573      0.335     -0.001      0.000      0.216
 C6   C5 #11     H5    37   37    5    0     122.202      1.631      0.025      0.025      0.250
 H5   C5 #11     C6     5   37   37    0     122.202      1.631     -0.001     -0.001      0.279
 C5   C6 #12     C7    37   37   37    0     121.099      1.122      0.025     -0.028     -0.411
 C7   C6 #12     C5    37   37   37    0     121.099      1.122      0.024     -0.028     -0.411
 C5   C6 #12     H6    37   37    5    0     119.391     -1.180      0.025     -0.018      0.250
 H6   C6 #12     C5     5   37   37    0     119.391     -1.180      0.004     -0.004      0.279
 C7   C6 #12     H6    37   37    5    0     119.510     -1.061      0.024     -0.016      0.250
 H6   C6 #12     C7     5   37   37    0     119.510     -1.061      0.004     -0.003      0.279
 C6   C7 #13     C8    37   37   37    0     121.143      1.166      0.024     -0.029     -0.411
 C8   C7 #13     C6    37   37   37    0     121.143      1.166      0.029     -0.035     -0.411
 C6   C7 #13     H7    37   37    5    0     119.540     -1.031      0.024     -0.015      0.250
 H7   C7 #13     C6     5   37   37    0     119.540     -1.031      0.005     -0.003      0.279
 C8   C7 #13     H7    37   37    5    0     119.316     -1.255      0.029     -0.023      0.250
 H7   C7 #13     C8     5   37   37    0     119.316     -1.255      0.005     -0.004      0.279
 C3   C8 #14     C7    64   37   37    0     118.479      5.912      0.027     -0.091     -0.229
 C7   C8 #14     C3    37   37   64    0     118.479      5.912      0.029     -0.100     -0.229
 C3   C8 #14     H8    64   37    5    0     121.611      0.165      0.027      0.004      0.364
 H8   C8 #14     C3     5   37   64    0     121.611      0.165      0.003      0.000      0.167
 C7   C8 #14     H8    37   37    5    0     119.907     -0.664      0.029     -0.012      0.250
 H8   C8 #14     C7     5   37   37    0     119.907     -0.664      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0980


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N1   H1   H2 #16        18 43 28 28       -51.046       0.000      0.000
 S1   N1   H2   H1 #15        18 43 28 28        51.177       0.000      0.000
 H1   N1   H2   S1 #1         28 43 28 18       -52.767       0.000      0.000
 N2   C2   C1   C3 #9         65 64  1 64         2.386       0.005      0.040
 N2   C2   C3   C1 #7         65 64 64  1        -2.229       0.004      0.040
 C1   C2   C3   N2 #6          1 64 64 65         2.676       0.006      0.040
 C2   C3   C4   C8 #14        64 64 63 37        -0.132       0.000     -0.011
 C2   C3   C8   C4 #10        64 64 37 63         0.190       0.000     -0.011
 C4   C3   C8   C2 #8         63 64 37 64        -0.146       0.000     -0.011
 O3   C4   C3   C5 #11        59 63 64 37         0.210       0.000      0.050
 O3   C4   C5   C3 #9         59 63 37 64        -0.245       0.000      0.050
 C3   C4   C5   O3 #4         64 63 37 59         0.241       0.000      0.050
 C4   C5   C6   H5 #19        63 37 37  5         0.000       0.000      0.008
 C4   C5   H5   C6 #12        63 37  5 37         0.000       0.000      0.008
 C6   C5   H5   C4 #10        37 37  5 63         0.000       0.000      0.008
 C5   C6   C7   H6 #20        37 37 37  5        -0.109       0.000      0.015
 C5   C6   H6   C7 #13        37 37  5 37         0.107       0.000      0.015
 C7   C6   H6   C5 #11        37 37  5 37        -0.107       0.000      0.015
 C6   C7   C8   H7 #21        37 37 37  5        -0.273       0.000      0.015
 C6   C7   H7   C8 #14        37 37  5 37         0.269       0.000      0.015
 C8   C7   H7   C6 #12        37 37  5 37        -0.268       0.000      0.015
 C3   C8   C7   H8 #22        64 37 37  5         0.568       0.000      0.012
 C3   C8   H8   C7 #13        64 37  5 37        -0.586       0.000      0.012
 C7   C8   H8   C3 #9         37 37  5 64         0.576       0.000      0.012

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0161


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #7      C2 #8      N2       18   1  64  65     0     113.443     0.000   0.000   0.000   0.000
 S1   C1 #7      C2 #8      C3       18   1  64  64     0     -69.633     0.000   0.000   0.000   0.000
 O1   S1 #1      N1 #5      H1       32  18  43  28     0      -0.322     0.528   0.528   0.342   0.000
 O1   S1 #1      N1 #5      H2       32  18  43  28     0     123.993     0.351   0.528   0.342   0.000
 O1   S1 #1      C1 #7      C2       32  18   1  64     0     -64.058     0.001   0.000   0.000   0.100
 O1   S1 #1      C1 #7      H3       32  18   1   5     0     174.408     0.014   0.000   0.585   0.388
 O1   S1 #1      C1 #7      H4       32  18   1   5     0      57.715     0.419   0.000   0.585   0.388
 O2   S1 #1      N1 #5      H1       32  18  43  28     0    -129.646     0.298   0.528   0.342   0.000
 O2   S1 #1      N1 #5      H2       32  18  43  28     0      -5.330     0.530   0.528   0.342   0.000
 O2   S1 #1      C1 #7      C2       32  18   1  64     0      74.917     0.014   0.000   0.000   0.100
 O2   S1 #1      C1 #7      H3       32  18   1   5     0     -46.617     0.355   0.000   0.585   0.388
 O2   S1 #1      C1 #7      H4       32  18   1   5     0    -163.310     0.118   0.000   0.585   0.388
 O3   N2 #6      C2 #8      C1       59  65  64   1     0     178.864     0.003   0.000   7.000   0.000
 O3   N2 #6      C2 #8      C3       59  65  64  64     0       1.426     0.004   0.000   7.000   0.000
 O3   C4 #10     C3 #9      C2       59  63  64  64     0       0.460     0.000   0.000   7.000   0.000
 O3   C4 #10     C3 #9      C8       59  63  64  37     0    -179.389     0.001   0.000   7.000   0.000
 O3   C4 #10     C5 #11     C6       59  63  37  37     0     179.565     0.000   0.000   7.000   0.000
 O3   C4 #10     C5 #11     H5       59  63  37   5     0      -0.458     0.000   0.000   7.000   0.000
 N1   S1 #1      C1 #7      C2       43  18   1  64     0    -174.855     0.002   0.000   0.000   0.100
 N1   S1 #1      C1 #7      H3       43  18   1   5     0      63.610    -0.330   0.000  -0.412   0.121
 N1   S1 #1      C1 #7      H4       43  18   1   5     0     -53.083    -0.259   0.000  -0.412   0.121
 N2   O3 #4      C4 #10     C3       65  59  63  64     0       0.383     0.000   0.000   7.000   0.000
 N2   O3 #4      C4 #10     C5       65  59  63  37     0    -179.357     0.001   0.000   7.000   0.000
 N2   C2 #8      C1 #7      H3       65  64   1   5     0    -126.925     0.000   0.000   0.000   0.000
 N2   C2 #8      C1 #7      H4       65  64   1   5     0      -5.826     0.000   0.000   0.000   0.000
 N2   C2 #8      C3 #9      C4       65  64  64  63     0      -1.192     0.003   0.000   7.000   0.000
 N2   C2 #8      C3 #9      C8       65  64  64  37     0     178.612     0.004   0.000   7.000   0.000
 C1   S1 #1      N1 #5      H1        1  18  43  28     0     115.529    -2.080  -1.508  -1.816  -0.175
 C1   S1 #1      N1 #5      H2        1  18  43  28     0    -120.156    -1.908  -1.508  -1.816  -0.175
 C1   C2 #8      C3 #9      C4        1  64  64  63     0    -178.319     0.006   0.000   7.000   0.000
 C1   C2 #8      C3 #9      C8        1  64  64  37     0       1.485     0.005   0.000   7.000   0.000
 C2   N2 #6      O3 #4      C4       64  65  59  63     0      -1.111     0.003   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C5       64  64  63  37     0    -179.795     0.000   0.000   7.000   0.000
 C2   C3 #9      C8 #14     C7       64  64  37  37     0     179.852     0.000   0.000   7.000   0.000
 C2   C3 #9      C8 #14     H8       64  64  37   5     0       0.519     0.001   0.000   7.000   0.000
 C3   C2 #8      C1 #7      H3       64  64   1   5     0      49.999     0.000   0.000   0.000   0.000
 C3   C2 #8      C1 #7      H4       64  64   1   5     0     171.098     0.000   0.000   0.000   0.000
 C3   C4 #10     C5 #11     C6       64  63  37  37     0      -0.137     0.000   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H5       64  63  37   5     0     179.840     0.000   0.000   7.000   0.000
 C3   C8 #14     C7 #13     C6       64  37  37  37     0       0.184     0.000   0.000   7.000   0.000
 C3   C8 #14     C7 #13     H7       64  37  37   5     0    -179.503     0.001   0.000   7.000   0.000
 C4   C3 #9      C8 #14     C7       63  64  37  37     0      -0.365     0.000   0.000   7.000   0.000
 C4   C3 #9      C8 #14     H8       63  64  37   5     0    -179.698     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     C7       63  37  37  37     0      -0.062     0.000   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H6       63  37  37   5     0     179.813     0.000   0.000   7.000   0.000
 C5   C4 #10     C3 #9      C8       37  63  64  37     0       0.355     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     C8       37  37  37  37     0       0.034     0.000   0.000   7.000   0.000
 C5   C6 #12     C7 #13     H7       37  37  37   5     0     179.720     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H8       37  37  37   5     0     179.529     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H5       37  37  37   5     0     179.961     0.000   0.000   7.000   0.000
 C8   C7 #13     C6 #12     H6       37  37  37   5     0    -179.841     0.000   0.000   7.000   0.000
 H5   C5 #11     C6 #12     H6        5  37  37   5     0      -0.164     0.000   0.000   7.000   0.000
 H6   C6 #12     C7 #13     H7        5  37  37   5     0      -0.155     0.000   0.000   7.000   0.000
 H7   C7 #13     C8 #14     H8        5  37  37   5     0      -0.158     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.9125


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -57.978    13.212    31.242   -18.030   -69.244    -1.946

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #6      S1 #1       3.688   -0.106    0.323   -0.430  -36.380  3.945  0.138 
 N2 #6      O1 #2       3.757   -0.072    0.074   -0.147   23.226  3.767  0.072 
 C1 #7      O3 #4       3.589   -0.062    0.115   -0.176   -0.374  3.747  0.067 
 C2 #8      O1 #2       3.213    0.289    0.785   -0.496   -5.348  3.955  0.064 
 C2 #8      O2 #3       3.300    0.165    0.583   -0.418   -5.210  3.955  0.064 
 C2 #8      N1 #5       4.049   -0.068    0.069   -0.137   -6.406  4.055  0.068 
 C3 #9      S1 #1       3.465    0.247    1.044   -0.797    0.000  4.100  0.133 
 C3 #9      O1 #2       4.032   -0.063    0.050   -0.113    0.000  3.955  0.064 
 C3 #9      O2 #3       3.474    0.021    0.320   -0.299    0.000  3.955  0.064 
 C4 #10     S1 #1       4.588   -0.097    0.031   -0.127   13.359  4.100  0.133 
 C4 #10     C1 #7       3.665   -0.016    0.249   -0.265    2.686  4.075  0.067 
 C5 #11     N2 #6       3.589    0.008    0.308   -0.300    4.205  4.055  0.068 
 C5 #11     C2 #8       3.563    0.107    0.497   -0.391   -1.115  4.193  0.068 
 C6 #12     O3 #4       3.665   -0.047    0.140   -0.188    0.192  3.916  0.061 
 C6 #12     N2 #6       4.578   -0.047    0.014   -0.061    4.410  4.055  0.068 
 C6 #12     C2 #8       4.170   -0.068    0.073   -0.141   -1.273  4.193  0.068 
 C6 #12     C3 #9       2.797    3.930    5.773   -1.843    0.000  4.193  0.068 
 C7 #13     O2 #3       4.520   -0.042    0.011   -0.054    7.085  3.955  0.064 
 C7 #13     O3 #4       4.084   -0.057    0.035   -0.092    0.230  3.916  0.061 
 C7 #13     N2 #6       4.613   -0.046    0.013   -0.058    4.377  4.055  0.068 
 C7 #13     C2 #8       3.817   -0.031    0.220   -0.250   -1.041  4.193  0.068 
 C7 #13     C4 #10      2.736    4.841    6.958   -2.117   -1.877  4.193  0.068 
 C8 #14     S1 #1       3.859   -0.110    0.287   -0.396  -16.983  4.100  0.133 
 C8 #14     O2 #3       3.309    0.155    0.565   -0.411    9.640  3.955  0.064 
 C8 #14     O3 #4       3.552   -0.024    0.206   -0.230    0.198  3.916  0.061 
 C8 #14     N2 #6       3.677   -0.026    0.231   -0.257    4.107  4.055  0.068 
 C8 #14     C1 #7       3.401    0.169    0.599   -0.431   -3.098  4.075  0.067 
 C8 #14     C5 #11      2.846    3.308    4.959   -1.650    1.935  4.193  0.068 
 H1 #15     O1 #2       2.424   -0.018    0.027   -0.045  -27.482  2.494  0.019 
 H1 #15     C1 #7       3.349   -0.032    0.025   -0.057    8.809  3.276  0.033 
 H2 #16     O2 #3       2.427   -0.018    0.026   -0.045  -27.446  2.494  0.019 
 H2 #16     C1 #7       3.387   -0.032    0.022   -0.053    8.711  3.276  0.033 
 H3 #17     O1 #2       3.563   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H3 #17     O2 #3       2.806    0.091    0.317   -0.226    0.000  3.368  0.034 
 H3 #17     N1 #5       2.894    0.135    0.364   -0.230    0.000  3.563  0.030 
 H3 #17     N2 #6       3.201   -0.006    0.113   -0.120    0.000  3.563  0.030 
 H3 #17     C3 #9       2.907    0.285    0.560   -0.275    0.000  3.793  0.025 
 H3 #17     C8 #14      3.358    0.003    0.111   -0.109    0.000  3.793  0.025 
 H4 #18     O1 #2       2.889    0.040    0.227   -0.187    0.000  3.368  0.034 
 H4 #18     O2 #3       3.535   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H4 #18     N1 #5       2.791    0.250    0.540   -0.290    0.000  3.563  0.030 
 H4 #18     N2 #6       2.544    0.843    1.367   -0.524    0.000  3.563  0.030 
 H4 #18     C3 #9       3.489   -0.015    0.070   -0.085    0.000  3.793  0.025 
 H5 #19     O3 #4       2.765    0.071    0.291   -0.220   -0.253  3.280  0.036 
 H5 #19     C3 #9       3.433   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H5 #19     C7 #13      3.427   -0.008    0.087   -0.095   -1.612  3.793  0.025 
 H5 #19     C8 #14      3.929   -0.023    0.016   -0.039   -1.878  3.793  0.025 
 H6 #20     C3 #9       3.885   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H6 #20     C4 #10      3.364    0.002    0.109   -0.107    1.532  3.793  0.025 
 H6 #20     C8 #14      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H6 #20     H5 #19      2.510    0.040    0.169   -0.129    2.189  2.970  0.022 
 H7 #21     C3 #9       3.401   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H7 #21     C4 #10      3.825   -0.024    0.022   -0.047    1.800  3.793  0.025 
 H7 #21     C5 #11      3.415   -0.006    0.091   -0.098   -1.617  3.793  0.025 
 H7 #21     H6 #20      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H8 #22     S1 #1       3.504   -0.051    0.089   -0.140   18.681  3.643  0.054 
 H8 #22     O2 #3       2.666    0.244    0.558   -0.314  -11.919  3.368  0.034 
 H8 #22     C1 #7       3.308   -0.017    0.081   -0.097    4.245  3.599  0.028 
 H8 #22     C2 #8       3.026    0.153    0.366   -0.213    1.309  3.793  0.025 
 H8 #22     C4 #10      3.397   -0.004    0.097   -0.101    1.517  3.793  0.025 
 H8 #22     C5 #11      3.932   -0.023    0.015   -0.039   -1.876  3.793  0.025 
 H8 #22     C6 #12      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H8 #22     H3 #17      3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H8 #22     H7 #21      2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: VUXREL

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           8
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    C1 #2        63    C2 #3        64    C3 #4        78
 C4 #5        78    C5 #6        64    C6 #7        63    N1 #8        39
 C7 #9         3    O2 #10        7    O3 #11        6    C8 #12        1
 C9 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17       23    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   C1 #2       C5A    C2 #3       C5B    C3 #4       C5  
 C4 #5       C5     C5 #6       C5B    C6 #7       C5A    N1 #8       NPYL
 C7 #9       COO    O2 #10      O=CO   O3 #11      OC=O   C8 #12      CR  
 C9 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HPYL   H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.309    C1 #2     -0.010    C2 #3     -0.163    C3 #4     -0.051
 C4 #5      0.182    C5 #6     -0.163    C6 #7     -0.237    N1 #8     -0.054
 C7 #9      0.805    O2 #10    -0.570    O3 #11    -0.430    C8 #12     0.280
 C9 #13     0.000    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.270    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    N1 #8      0.000
 C7 #9      0.000    O2 #10     0.000    O3 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.36876
 
 Bond Stretching          1.31921
 Angle Bending            5.67691
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.23613
 Bond Torsion
     Rotatable Bonds     -2.15467
     Ring Bonds           0.00000
     Total Torsion       -2.15467
 Nonbonded
     vdW Repulsion       18.96142
     vdW Attraction     -12.73679
     Net vdW              6.22463
 Electrostatic          -15.19871
 
     RMS gradient =  1.14E-02 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2         59   63     0      1.366    1.360    0.006     0.013     5.787
 O1 #1      C4 #5         59   78     0      1.357    1.364   -0.007     0.021     6.127
 C1 #2      C2 #3         63   64     0      1.378    1.377    0.001     0.000     7.118
 C1 #2      H1 #14        63    5     0      1.082    1.080    0.002     0.002     5.531
 C2 #3      C3 #4         64   78     0      1.409    1.422   -0.013     0.069     5.492
 C2 #3      H2 #15        64    5     0      1.079    1.080   -0.001     0.000     5.506
 C3 #4      C4 #5         78   78     0      1.347    1.374   -0.027     0.306     5.573
 C3 #4      N1 #8         78   39     0      1.367    1.369   -0.002     0.002     6.137
 C4 #5      C5 #6         78   64     0      1.402    1.422   -0.020     0.159     5.492
 C5 #6      C6 #7         64   63     0      1.394    1.377    0.017     0.151     7.118
 C5 #6      H3 #16        64    5     0      1.081    1.080    0.001     0.000     5.506
 C6 #7      N1 #8         63   39     0      1.390    1.364    0.026     0.289     6.301
 C6 #7      C7 #9         63    3     1      1.446    1.423    0.023     0.197     5.468
 N1 #8      H4 #17        39   23     0      1.013    1.012    0.001     0.001     7.112
 C7 #9      O2 #10         3    7     0      1.224    1.222    0.002     0.004    12.950
 C7 #9      O3 #11         3    6     0      1.361    1.355    0.006     0.013     5.801
 O3 #11     C8 #12         6    1     0      1.431    1.418    0.013     0.062     5.047
 C8 #12     C9 #13         1    1     0      1.516    1.508    0.008     0.021     4.258
 C8 #12     H5 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H6 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #13     H7 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     H8 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H9 #22         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.3192


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4    63   59   78    0     104.422    101.179      3.243      0.386      1.713
 O1   C1 #2      C2    59   63   64    0     113.083    110.108      2.975      0.197      1.035
 O1   C1 #2      H1    59   63    5    0     114.309    114.076      0.233      0.001      0.784
 C2   C1 #2      H1    64   63    5    0     132.608    131.721      0.887      0.010      0.577
 C1   C2 #3      C3    63   64   78    0     102.692    105.176     -2.484      0.161      1.172
 C1   C2 #3      H2    63   64    5    0     127.551    126.170      1.381      0.021      0.501
 C3   C2 #3      H2    78   64    5    0     129.757    127.331      2.426      0.061      0.482
 C2   C3 #4      C4    64   78   78    0     109.014    111.834     -2.820      0.185      1.038
 C2   C3 #4      N1    64   78   39    0     143.744    138.714      5.030      0.393      0.734
 C4   C3 #4      N1    78   78   39    0     107.242    109.426     -2.184      0.128      1.202
 O1   C4 #5      C3    59   78   78    0     110.790    105.916      4.874      0.726      1.443
 O1   C4 #5      C5    59   78   64    0     137.865    128.471      9.394      1.741      0.963
 C3   C4 #5      C5    78   78   64    0     111.345    111.834     -0.489      0.005      1.038
 C4   C5 #6      C6    78   64   63    0     104.216    105.176     -0.960      0.024      1.172
 C4   C5 #6      H3    78   64    5    0     128.318    127.331      0.987      0.010      0.482
 C6   C5 #6      H3    63   64    5    0     127.467    126.170      1.297      0.018      0.501
 C5   C6 #7      N1    64   63   39    0     108.705    107.255      1.450      0.037      0.813
 C5   C6 #7      C7    64   63    3    1     129.969    130.065     -0.096      0.000      0.766
 N1   C6 #7      C7    39   63    3    1     121.326    125.395     -4.069      0.336      0.900
 C3   N1 #8      C6    78   39   63    0     108.493    105.800      2.693      0.203      1.300
 C3   N1 #8      H4    78   39   23    0     124.951    124.000      0.951      0.011      0.581
 C6   N1 #8      H4    63   39   23    0     126.556    127.770     -1.214      0.018      0.551
 C6   C7 #9      O2    63    3    7    1     124.419    126.456     -2.037      0.096      1.036
 C6   C7 #9      O3    63    3    6    1     110.250    109.082      1.168      0.040      1.339
 O2   C7 #9      O3     7    3    6    0     125.331    124.425      0.906      0.021      1.155
 C7   O3 #11     C8     3    6    1    0     114.187    108.055      6.132      0.728      0.923
 O3   C8 #12     C9     6    1    1    0     108.178    108.133      0.045      0.000      0.992
 O3   C8 #12     H5     6    1    5    0     109.760    108.577      1.183      0.024      0.781
 O3   C8 #12     H6     6    1    5    0     109.760    108.577      1.183      0.024      0.781
 C9   C8 #12     H5     1    1    5    0     109.707    110.549     -0.842      0.010      0.636
 C9   C8 #12     H6     1    1    5    0     109.707    110.549     -0.842      0.010      0.636
 H5   C8 #12     H6     5    1    5    0     109.707    108.836      0.871      0.009      0.516
 C8   C9 #13     H7     1    1    5    0     110.609    110.549      0.060      0.000      0.636
 C8   C9 #13     H8     1    1    5    0     110.908    110.549      0.359      0.002      0.636
 C8   C9 #13     H9     1    1    5    0     110.608    110.549      0.059      0.000      0.636
 H7   C9 #13     H8     5    1    5    0     108.853    108.836      0.017      0.000      0.516
 H7   C9 #13     H9     5    1    5    0     106.899    108.836     -1.937      0.043      0.516
 H8   C9 #13     H9     5    1    5    0     108.853    108.836      0.017      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.6769


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      C4    63   59   78    0     104.422      3.243      0.006      0.014      0.300
 C4   O1 #1      C1    78   59   63    0     104.422      3.243     -0.007     -0.017      0.300
 O1   C1 #2      C2    59   63   64    0     113.083      2.975      0.006      0.036      0.852
 C2   C1 #2      O1    64   63   59    0     113.083      2.975      0.001      0.002      0.332
 O1   C1 #2      H1    59   63    5    0     114.309      0.233      0.006      0.002      0.588
 H1   C1 #2      O1     5   63   59    0     114.309      0.233      0.002      0.000      0.067
 C2   C1 #2      H1    64   63    5    0     132.608      0.887      0.001      0.001      0.370
 H1   C1 #2      C2     5   63   64    0     132.608      0.887      0.002      0.000      0.055
 C1   C2 #3      C3    63   64   78    0     102.692     -2.484      0.001     -0.001      0.300
 C3   C2 #3      C1    78   64   63    0     102.692     -2.484     -0.013      0.024      0.300
 C1   C2 #3      H2    63   64    5    0     127.551      1.381      0.001      0.001      0.345
 H2   C2 #3      C1     5   64   63    0     127.551      1.381     -0.001      0.000      0.086
 C3   C2 #3      H2    78   64    5    0     129.757      2.426     -0.013     -0.024      0.300
 H2   C2 #3      C3     5   64   78    0     129.757      2.426     -0.001      0.000      0.100
 C2   C3 #4      C4    64   78   78    0     109.014     -2.820     -0.013      0.028      0.300
 C4   C3 #4      C2    78   78   64    0     109.014     -2.820     -0.027      0.057      0.300
 C2   C3 #4      N1    64   78   39    0     143.744      5.030     -0.013     -0.049      0.300
 N1   C3 #4      C2    39   78   64    0     143.744      5.030     -0.002     -0.009      0.300
 C4   C3 #4      N1    78   78   39    0     107.242     -2.184     -0.027      0.044      0.300
 N1   C3 #4      C4    39   78   78    0     107.242     -2.184     -0.002      0.004      0.300
 O1   C4 #5      C3    59   78   78    0     110.790      4.874     -0.007     -0.025      0.300
 C3   C4 #5      O1    78   78   59    0     110.790      4.874     -0.027     -0.099      0.300
 O1   C4 #5      C5    59   78   64    0     137.865      9.394     -0.007     -0.049      0.300
 C5   C4 #5      O1    64   78   59    0     137.865      9.394     -0.020     -0.139      0.300
 C3   C4 #5      C5    78   78   64    0     111.345     -0.489     -0.027      0.010      0.300
 C5   C4 #5      C3    64   78   78    0     111.345     -0.489     -0.020      0.007      0.300
 C4   C5 #6      C6    78   64   63    0     104.216     -0.960     -0.020      0.014      0.300
 C6   C5 #6      C4    63   64   78    0     104.216     -0.960      0.017     -0.013      0.300
 C4   C5 #6      H3    78   64    5    0     128.318      0.987     -0.020     -0.015      0.300
 H3   C5 #6      C4     5   64   78    0     128.318      0.987      0.001      0.000      0.100
 C6   C5 #6      H3    63   64    5    0     127.467      1.297      0.017      0.020      0.345
 H3   C5 #6      C6     5   64   63    0     127.467      1.297      0.001      0.000      0.086
 C5   C6 #7      N1    64   63   39    0     108.705      1.450      0.017      0.026      0.409
 N1   C6 #7      C5    39   63   64    0     108.705      1.450      0.026      0.040      0.422
 C5   C6 #7      C7    64   63    3    1     129.969     -0.096      0.017     -0.001      0.300
 C7   C6 #7      C5     3   63   64    1     129.969     -0.096      0.023     -0.002      0.300
 N1   C6 #7      C7    39   63    3    1     121.326     -4.069      0.026     -0.079      0.300
 C7   C6 #7      N1     3   63   39    1     121.326     -4.069      0.023     -0.070      0.300
 C3   N1 #8      C6    78   39   63    0     108.493      2.693     -0.002     -0.005      0.300
 C6   N1 #8      C3    63   39   78    0     108.493      2.693      0.026      0.053      0.300
 C3   N1 #8      H4    78   39   23    0     124.951      0.951     -0.002     -0.002      0.300
 H4   N1 #8      C3    23   39   78    0     124.951      0.951      0.001      0.000      0.100
 C6   N1 #8      H4    63   39   23    0     126.556     -1.214      0.026     -0.033      0.422
 H4   N1 #8      C6    23   39   63    0     126.556     -1.214      0.001      0.001     -0.131
 C6   C7 #9      O2    63    3    7    2     124.419     -2.037      0.023     -0.035      0.300
 O2   C7 #9      C6     7    3   63    2     124.419     -2.037      0.002     -0.003      0.300
 C6   C7 #9      O3    63    3    6    2     110.250      1.168      0.023      0.020      0.300
 O3   C7 #9      C6     6    3   63    2     110.250      1.168      0.006      0.005      0.300
 O2   C7 #9      O3     7    3    6    0     125.331      0.906      0.002      0.003      0.578
 O3   C7 #9      O2     6    3    7    0     125.331      0.906      0.006      0.006      0.494
 C7   O3 #11     C8     3    6    1    0     114.187      6.132      0.006      0.021      0.252
 C8   O3 #11     C7     1    6    3    0     114.187      6.132      0.013     -0.031     -0.153
 O3   C8 #12     C9     6    1    1    0     108.178      0.045      0.013      0.001      0.417
 C9   C8 #12     O3     1    1    6    0     108.178      0.045      0.008      0.000      0.173
 O3   C8 #12     H5     6    1    5    0     109.760      1.183      0.013      0.017      0.436
 H5   C8 #12     O3     5    1    6    0     109.760      1.183      0.003      0.000      0.013
 O3   C8 #12     H6     6    1    5    0     109.760      1.183      0.013      0.017      0.436
 H6   C8 #12     O3     5    1    6    0     109.760      1.183      0.003      0.000      0.013
 C9   C8 #12     H5     1    1    5    0     109.707     -0.842      0.008     -0.004      0.227
 H5   C8 #12     C9     5    1    1    0     109.707     -0.842      0.003      0.000      0.070
 C9   C8 #12     H6     1    1    5    0     109.707     -0.842      0.008     -0.004      0.227
 H6   C8 #12     C9     5    1    1    0     109.707     -0.842      0.003      0.000      0.070
 H5   C8 #12     H6     5    1    5    0     109.707      0.871      0.003      0.001      0.115
 H6   C8 #12     H5     5    1    5    0     109.707      0.871      0.003      0.001      0.115
 C8   C9 #13     H7     1    1    5    0     110.609      0.060      0.008      0.000      0.227
 H7   C9 #13     C8     5    1    1    0     110.609      0.060      0.002      0.000      0.070
 C8   C9 #13     H8     1    1    5    0     110.908      0.359      0.008      0.002      0.227
 H8   C9 #13     C8     5    1    1    0     110.908      0.359      0.001      0.000      0.070
 C8   C9 #13     H9     1    1    5    0     110.608      0.059      0.008      0.000      0.227
 H9   C9 #13     C8     5    1    1    0     110.608      0.059      0.002      0.000      0.070
 H7   C9 #13     H8     5    1    5    0     108.853      0.017      0.002      0.000      0.115
 H8   C9 #13     H7     5    1    5    0     108.853      0.017      0.001      0.000      0.115
 H7   C9 #13     H9     5    1    5    0     106.899     -1.937      0.002     -0.001      0.115
 H9   C9 #13     H7     5    1    5    0     106.899     -1.937      0.002     -0.001      0.115
 H8   C9 #13     H9     5    1    5    0     108.853      0.017      0.001      0.000      0.115
 H9   C9 #13     H8     5    1    5    0     108.853      0.017      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2361


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   C2   H1 #14        59 63 64  5         0.000       0.000      0.033
 O1   C1   H1   C2 #3         59 63  5 64         0.000       0.000      0.033
 C2   C1   H1   O1 #1         64 63  5 59         0.000       0.000      0.033
 C1   C2   C3   H2 #15        63 64 78  5         0.000       0.000      0.040
 C1   C2   H2   C3 #4         63 64  5 78         0.000       0.000      0.040
 C3   C2   H2   C1 #2         78 64  5 63         0.000       0.000      0.040
 C2   C3   C4   N1 #8         64 78 78 39         0.000       0.000      0.045
 C2   C3   N1   C4 #5         64 78 39 78         0.000       0.000      0.045
 C4   C3   N1   C2 #3         78 78 39 64         0.000       0.000      0.045
 O1   C4   C3   C5 #6         59 78 78 64         0.000       0.000      0.045
 O1   C4   C5   C3 #4         59 78 64 78         0.000       0.000      0.045
 C3   C4   C5   O1 #1         78 78 64 59         0.000       0.000      0.045
 C4   C5   C6   H3 #16        78 64 63  5         0.000       0.000      0.040
 C4   C5   H3   C6 #7         78 64  5 63         0.000       0.000      0.040
 C6   C5   H3   C4 #5         63 64  5 78         0.000       0.000      0.040
 C5   C6   N1   C7 #9         64 63 39  3         0.000       0.000      0.050
 C5   C6   C7   N1 #8         64 63  3 39         0.000       0.000      0.050
 N1   C6   C7   C5 #6         39 63  3 64         0.000       0.000      0.050
 C3   N1   C6   H4 #17        78 39 63 23         0.000       0.000      0.020
 C3   N1   H4   C6 #7         78 39 23 63         0.000       0.000      0.020
 C6   N1   H4   C3 #4         63 39 23 78         0.000       0.000      0.020
 C6   C7   O2   O3 #11        63  3  7  6         0.000       0.000      0.127
 C6   C7   O3   O2 #10        63  3  6  7         0.000       0.000      0.127
 O2   C7   O3   C6 #7          7  3  6 63         0.000       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      C2 #3      C3       59  63  64  78     0      -0.003     0.000   0.000   7.000   0.000
 O1   C1 #2      C2 #3      H2       59  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 O1   C4 #5      C3 #4      C2       59  78  78  64     0      -0.002     0.000   0.000   7.000   0.000
 O1   C4 #5      C3 #4      N1       59  78  78  39     0     179.999     0.000   0.000   7.000   0.000
 O1   C4 #5      C5 #6      C6       59  78  64  63     0    -179.999     0.000   0.000   6.000   0.000
 O1   C4 #5      C5 #6      H3       59  78  64   5     0       0.002     0.000   0.000   6.000   0.000
 C1   O1 #1      C4 #5      C3       63  59  78  78     0       0.000     0.000   0.000   3.600   0.000
 C1   O1 #1      C4 #5      C5       63  59  78  64     0     179.998     0.000   0.000   3.600   0.000
 C1   C2 #3      C3 #4      C4       63  64  78  78     0       0.003     0.000   0.000   6.000   0.000
 C1   C2 #3      C3 #4      N1       63  64  78  39     0    -179.999     0.000   0.000   6.000   0.000
 C2   C1 #2      O1 #1      C4       64  63  59  78     0       0.002     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      C5       64  78  78  64     0     179.999     0.000   0.000   7.000   0.000
 C2   C3 #4      N1 #8      C6       64  78  39  63     0    -179.998     0.000   0.000   3.600   0.000
 C2   C3 #4      N1 #8      H4       64  78  39  23     0       0.001     0.000   0.000   3.600   0.000
 C3   C2 #3      C1 #2      H1       78  64  63   5     0    -179.998     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      C6       78  78  64  63     0       0.000     0.000   0.000   6.000   0.000
 C3   C4 #5      C5 #6      H3       78  78  64   5     0     180.000     0.000   0.000   6.000   0.000
 C3   N1 #8      C6 #7      C5       78  39  63  64     0       0.000     0.000   0.000   4.000   0.000
 C3   N1 #8      C6 #7      C7       78  39  63   3     0     180.000     0.000   0.000   4.000   0.000
 C4   O1 #1      C1 #2      H1       78  59  63   5     0     179.998     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      H2       78  78  64   5     0     180.000     0.000   0.000   6.000   0.000
 C4   C3 #4      N1 #8      C6       78  78  39  63     0       0.000     0.000   0.000   3.600   0.000
 C4   C3 #4      N1 #8      H4       78  78  39  23     0     180.000     0.000   0.000   3.600   0.000
 C4   C5 #6      C6 #7      N1       78  64  63  39     0       0.000     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      C7       78  64  63   3     0    -180.000     0.000   0.000   7.000   0.000
 C5   C4 #5      C3 #4      N1       64  78  78  39     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #7      N1 #8      H4       64  63  39  23     0    -180.000     0.000   0.000   4.000   0.000
 C5   C6 #7      C7 #9      O2       64  63   3   7     1     180.000     0.000   0.000   2.500   0.000
 C5   C6 #7      C7 #9      O3       64  63   3   6     1       0.000     0.000   0.000   2.500   0.000
 C6   C7 #9      O3 #11     C8       63   3   6   1     2    -180.000     0.000   0.000   5.500   0.000
 N1   C3 #4      C2 #3      H2       39  78  64   5     0      -0.002     0.000   0.000   6.000   0.000
 N1   C6 #7      C5 #6      H3       39  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 N1   C6 #7      C7 #9      O2       39  63   3   7     1       0.000     0.000   0.000   2.500   0.000
 N1   C6 #7      C7 #9      O3       39  63   3   6     1     180.000     0.000   0.000   2.500   0.000
 C7   C6 #7      C5 #6      H3        3  63  64   5     0       0.000     0.000   0.000   7.000   0.000
 C7   C6 #7      N1 #8      H4        3  63  39  23     0       0.000     0.000   0.000   4.000   0.000
 C7   O3 #11     C8 #12     C9        3   6   1   1     0     180.000     0.000  -0.547   0.000   0.320
 C7   O3 #11     C8 #12     H5        3   6   1   5     0      60.324     0.428   0.572   0.000  -0.304
 C7   O3 #11     C8 #12     H6        3   6   1   5     0     -60.324     0.428   0.572   0.000  -0.304
 O2   C7 #9      O3 #11     C8        7   3   6   1     0       0.000    -0.253   0.682   7.184  -0.935
 O3   C8 #12     C9 #13     H7        6   1   1   5     0      59.121     0.295  -0.654   1.072   0.279
 O3   C8 #12     C9 #13     H8        6   1   1   5     0    -180.000     0.000  -0.654   1.072   0.279
 O3   C8 #12     C9 #13     H9        6   1   1   5     0     -59.121     0.295  -0.654   1.072   0.279
 H1   C1 #2      C2 #3      H2        5  63  64   5     0       0.005     0.000   0.000   7.000   0.000
 H5   C8 #12     C9 #13     H7        5   1   1   5     0     178.830     0.000   0.284  -1.386   0.314
 H5   C8 #12     C9 #13     H8        5   1   1   5     0     -60.291    -0.833   0.284  -1.386   0.314
 H5   C8 #12     C9 #13     H9        5   1   1   5     0      60.588    -0.840   0.284  -1.386   0.314
 H6   C8 #12     C9 #13     H7        5   1   1   5     0     -60.588    -0.840   0.284  -1.386   0.314
 H6   C8 #12     C9 #13     H8        5   1   1   5     0      60.291    -0.833   0.284  -1.386   0.314
 H6   C8 #12     C9 #13     H9        5   1   1   5     0    -178.830     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.1547


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -11.129     6.225    18.961   -12.737   -15.199    -2.155

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      C1 #2       3.552    0.117    0.516   -0.399    0.113  4.193  0.068 
 C5 #6      C2 #3       3.511    0.159    0.590   -0.430    1.858  4.193  0.068 
 C6 #7      O1 #1       3.562   -0.027    0.199   -0.226    5.041  3.916  0.061 
 C6 #7      C1 #2       4.173   -0.068    0.072   -0.140    0.186  4.193  0.068 
 C6 #7      C2 #3       3.646    0.044    0.380   -0.337    2.599  4.193  0.068 
 N1 #8      O1 #1       3.408   -0.021    0.245   -0.266    1.211  3.776  0.068 
 N1 #8      C1 #2       3.543    0.057    0.411   -0.354    0.038  4.095  0.069 
 C7 #9      C3 #4       3.611    0.014    0.318   -0.304   -2.793  4.095  0.067 
 C7 #9      C4 #5       3.634    0.003    0.295   -0.292    9.905  4.095  0.067 
 O2 #10     C3 #4       4.195   -0.053    0.025   -0.078    2.274  3.916  0.061 
 O2 #10     C5 #6       3.677   -0.049    0.134   -0.183    6.208  3.916  0.061 
 O2 #10     N1 #8       2.866    0.904    1.717   -0.813    2.648  3.776  0.068 
 O3 #11     C3 #4       4.521   -0.040    0.010   -0.050    1.593  3.936  0.063 
 O3 #11     C4 #5       4.157   -0.057    0.031   -0.088   -6.178  3.936  0.063 
 O3 #11     C5 #6       2.820    1.708    2.788   -1.081    6.082  3.936  0.063 
 O3 #11     N1 #8       3.611   -0.062    0.132   -0.194    1.592  3.799  0.070 
 C8 #12     C5 #6       4.251   -0.062    0.039   -0.101   -3.523  4.075  0.067 
 C8 #12     C6 #7       3.616    0.003    0.293   -0.290   -4.500  4.075  0.067 
 C8 #12     O2 #10      2.673    1.911    3.092   -1.182  -14.600  3.747  0.067 
 C9 #13     C6 #7       4.681   -0.043    0.011   -0.053    0.000  4.075  0.067 
 C9 #13     C7 #9       3.640   -0.040    0.195   -0.235    0.000  3.961  0.068 
 C9 #13     O2 #10      4.165   -0.050    0.017   -0.066    0.000  3.747  0.067 
 H1 #14     C3 #4       3.251    0.029    0.163   -0.134   -0.577  3.793  0.025 
 H1 #14     C4 #5       3.148    0.071    0.236   -0.165    2.126  3.793  0.025 
 H2 #15     O1 #1       3.327   -0.036    0.030   -0.066   -3.418  3.280  0.036 
 H2 #15     C4 #5       3.296    0.016    0.139   -0.123    2.032  3.793  0.025 
 H2 #15     N1 #8       3.201    0.007    0.136   -0.129   -0.625  3.633  0.028 
 H2 #15     H1 #14      2.769   -0.016    0.052   -0.068    1.988  2.970  0.022 
 H3 #16     O1 #1       3.079   -0.029    0.080   -0.109   -3.689  3.280  0.036 
 H3 #16     C3 #4       3.315    0.012    0.130   -0.118   -0.566  3.793  0.025 
 H3 #16     N1 #8       3.311   -0.013    0.091   -0.104   -0.605  3.633  0.028 
 H3 #16     C7 #9       2.991    0.095    0.289   -0.194    9.889  3.633  0.027 
 H3 #16     O3 #11      2.713    0.146    0.410   -0.264   -7.752  3.325  0.035 
 H4 #17     C2 #3       3.083   -0.012    0.107   -0.119   -3.498  3.403  0.031 
 H4 #17     C4 #5       3.160   -0.022    0.079   -0.101    3.812  3.403  0.031 
 H4 #17     C5 #6       3.243   -0.028    0.058   -0.086   -3.329  3.403  0.031 
 H4 #17     C7 #9       2.777    0.067    0.268   -0.201   19.146  3.299  0.033 
 H5 #18     C6 #7       3.956   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #18     C7 #9       2.627    0.673    1.119   -0.446    0.000  3.633  0.027 
 H5 #18     O2 #10      2.648    0.183    0.473   -0.290    0.000  3.280  0.036 
 H6 #19     C6 #7       3.956   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H6 #19     C7 #9       2.627    0.673    1.119   -0.446    0.000  3.633  0.027 
 H6 #19     O2 #10      2.648    0.183    0.473   -0.290    0.000  3.280  0.036 
 H7 #20     O3 #11      2.643    0.234    0.548   -0.313    0.000  3.325  0.035 
 H7 #20     H5 #18      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H7 #20     H6 #19      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H8 #21     O3 #11      3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H8 #21     H5 #18      2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H8 #21     H6 #19      2.499    0.045    0.178   -0.133    0.000  2.970  0.022 
 H9 #22     O3 #11      2.643    0.234    0.548   -0.313    0.000  3.325  0.035 
 H9 #22     H5 #18      2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H9 #22     H6 #19      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: ZZZIZA01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    N7 #3        61    C9 #4        60
 H2 #5         5    C2F #6       37    C2B #7       37    C2D #8       37
 H2F #9        5    C1D #10      37    H2B #11       5    H2D #12       5
 N7D #13      61    C9D #14      60
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     N7 #3       NR%    C9 #4       C%  
 H2 #5       HC     C2F #6      CB     C2B #7      CB     C2D #8      CB  
 H2F #9      HC     C1D #10     CB     H2B #11     HC     H2D #12     HC  
 N7D #13     NR%    C9D #14     C%  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.138    C2 #2     -0.150    N7 #3      0.232    C9 #4     -0.370
 H2 #5      0.150    C2F #6    -0.150    C2B #7    -0.150    C2D #8    -0.150
 H2F #9     0.150    C1D #10    0.138    H2B #11    0.150    H2D #12    0.150
 N7D #13    0.232    C9D #14   -0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    N7 #3      0.000    C9 #4      0.000
 H2 #5      0.000    C2F #6     0.000    C2B #7     0.000    C2D #8     0.000
 H2F #9     0.000    C1D #10    0.000    H2B #11    0.000    H2D #12    0.000
 N7D #13    0.000    C9D #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     35.42935
 
 Bond Stretching          1.15265
 Angle Bending            1.34015
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.25345
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       27.11535
     vdW Attraction     -12.53952
     Net vdW             14.57583
 Electrostatic           18.10728
 
     RMS gradient =  4.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.397    1.374    0.023     0.195     5.573
 C1 #1      N7 #3         37   61     0      1.388    1.385    0.003     0.004     5.724
 C1 #1      C2F #6        37   37     0      1.397    1.374    0.023     0.195     5.573
 C2 #2      H2 #5         37    5     0      1.087    1.084    0.003     0.004     5.306
 C2 #2      C2B #7        37   37     0      1.395    1.374    0.021     0.171     5.573
 N7 #3      C9 #4         61   60     0      1.172    1.170    0.002     0.004    15.749
 C2F #6     C2D #8        37   37     0      1.395    1.374    0.021     0.171     5.573
 C2F #6     H2F #9        37    5     0      1.087    1.084    0.003     0.004     5.306
 C2B #7     C1D #10       37   37     0      1.397    1.374    0.023     0.195     5.573
 C2B #7     H2B #11       37    5     0      1.087    1.084    0.003     0.004     5.306
 C2D #8     C1D #10       37   37     0      1.397    1.374    0.023     0.195     5.573
 C2D #8     H2D #12       37    5     0      1.087    1.084    0.003     0.004     5.306
 C1D #10    N7D #13       37   61     0      1.388    1.385    0.003     0.004     5.724
 N7D #13    C9D #14       61   60     0      1.172    1.170    0.002     0.004    15.749

      TOTAL BOND STRAIN ENERGY =     1.1527


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N7    37   37   61    0     119.150    115.515      3.635      0.303      1.072
 C2   C1 #1      C2F   37   37   37    0     121.700    119.977      1.723      0.043      0.669
 N7   C1 #1      C2F   61   37   37    0     119.150    115.515      3.635      0.303      1.072
 C1   C2 #2      H2    37   37    5    0     120.523    120.571     -0.048      0.000      0.563
 C1   C2 #2      C2B   37   37   37    0     119.150    119.977     -0.827      0.010      0.669
 H2   C2 #2      C2B    5   37   37    0     120.326    120.571     -0.245      0.001      0.563
 C1   N7 #3      C9    37   61   60    0     180.000    180.000      0.000      0.000      0.484
 C1   C2F #6     C2D   37   37   37    0     119.150    119.977     -0.827      0.010      0.669
 C1   C2F #6     H2F   37   37    5    0     120.523    120.571     -0.048      0.000      0.563
 C2D  C2F #6     H2F   37   37    5    0     120.326    120.571     -0.245      0.001      0.563
 C2   C2B #7     C1D   37   37   37    0     119.151    119.977     -0.826      0.010      0.669
 C2   C2B #7     H2B   37   37    5    0     120.327    120.571     -0.244      0.001      0.563
 C1D  C2B #7     H2B   37   37    5    0     120.523    120.571     -0.048      0.000      0.563
 C2F  C2D #8     C1D   37   37   37    0     119.151    119.977     -0.826      0.010      0.669
 C2F  C2D #8     H2D   37   37    5    0     120.327    120.571     -0.244      0.001      0.563
 C1D  C2D #8     H2D   37   37    5    0     120.523    120.571     -0.048      0.000      0.563
 C2B  C1D #10    C2D   37   37   37    0     121.699    119.977      1.722      0.043      0.669
 C2B  C1D #10    N7D   37   37   61    0     119.151    115.515      3.636      0.303      1.072
 C2D  C1D #10    N7D   37   37   61    0     119.151    115.515      3.636      0.303      1.072
 C1D  N7D #13    C9D   37   61   60    0     180.000    180.000      0.000      0.000      0.484

     TOTAL ANGLE STRAIN ENERGY =     1.3401


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N7    37   37   61    0     119.150      3.635      0.023      0.062      0.300
 N7   C1 #1      C2    61   37   37    0     119.150      3.635      0.003      0.009      0.300
 C2   C1 #1      C2F   37   37   37    0     121.700      1.723      0.023     -0.040     -0.411
 C2F  C1 #1      C2    37   37   37    0     121.700      1.723      0.023     -0.040     -0.411
 N7   C1 #1      C2F   61   37   37    0     119.150      3.635      0.003      0.009      0.300
 C2F  C1 #1      N7    37   37   61    0     119.150      3.635      0.023      0.062      0.300
 C1   C2 #2      H2    37   37    5    0     120.523     -0.048      0.023     -0.001      0.250
 H2   C2 #2      C1     5   37   37    0     120.523     -0.048      0.003      0.000      0.279
 C1   C2 #2      C2B   37   37   37    0     119.150     -0.827      0.023      0.019     -0.411
 C2B  C2 #2      C1    37   37   37    0     119.150     -0.827      0.021      0.018     -0.411
 H2   C2 #2      C2B    5   37   37    0     120.326     -0.245      0.003     -0.001      0.279
 C2B  C2 #2      H2    37   37    5    0     120.326     -0.245      0.021     -0.003      0.250
 C1   C2F #6     C2D   37   37   37    0     119.150     -0.827      0.023      0.019     -0.411
 C2D  C2F #6     C1    37   37   37    0     119.150     -0.827      0.021      0.018     -0.411
 C1   C2F #6     H2F   37   37    5    0     120.523     -0.048      0.023     -0.001      0.250
 H2F  C2F #6     C1     5   37   37    0     120.523     -0.048      0.003      0.000      0.279
 C2D  C2F #6     H2F   37   37    5    0     120.326     -0.245      0.021     -0.003      0.250
 H2F  C2F #6     C2D    5   37   37    0     120.326     -0.245      0.003     -0.001      0.279
 C2   C2B #7     C1D   37   37   37    0     119.151     -0.826      0.021      0.018     -0.411
 C1D  C2B #7     C2    37   37   37    0     119.151     -0.826      0.023      0.019     -0.411
 C2   C2B #7     H2B   37   37    5    0     120.327     -0.244      0.021     -0.003      0.250
 H2B  C2B #7     C2     5   37   37    0     120.327     -0.244      0.003     -0.001      0.279
 C1D  C2B #7     H2B   37   37    5    0     120.523     -0.048      0.023     -0.001      0.250
 H2B  C2B #7     C1D    5   37   37    0     120.523     -0.048      0.003      0.000      0.279
 C2F  C2D #8     C1D   37   37   37    0     119.151     -0.826      0.021      0.018     -0.411
 C1D  C2D #8     C2F   37   37   37    0     119.151     -0.826      0.023      0.019     -0.411
 C2F  C2D #8     H2D   37   37    5    0     120.327     -0.244      0.021     -0.003      0.250
 H2D  C2D #8     C2F    5   37   37    0     120.327     -0.244      0.003     -0.001      0.279
 C1D  C2D #8     H2D   37   37    5    0     120.523     -0.048      0.023     -0.001      0.250
 H2D  C2D #8     C1D    5   37   37    0     120.523     -0.048      0.003      0.000      0.279
 C2B  C1D #10    C2D   37   37   37    0     121.699      1.722      0.023     -0.040     -0.411
 C2D  C1D #10    C2B   37   37   37    0     121.699      1.722      0.023     -0.040     -0.411
 C2B  C1D #10    N7D   37   37   61    0     119.151      3.636      0.023      0.062      0.300
 N7D  C1D #10    C2B   61   37   37    0     119.151      3.636      0.003      0.009      0.300
 C2D  C1D #10    N7D   37   37   61    0     119.151      3.636      0.023      0.062      0.300
 N7D  C1D #10    C2D   61   37   37    0     119.151      3.636      0.003      0.009      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2534


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N7   C2F #6        37 37 61 37         0.000       0.000      0.035
 C2   C1   C2F  N7 #3         37 37 37 61         0.000       0.000      0.035
 N7   C1   C2F  C2 #2         61 37 37 37         0.000       0.000      0.035
 C1   C2   H2   C2B #7        37 37  5 37         0.000       0.000      0.015
 C1   C2   C2B  H2 #5         37 37 37  5         0.000       0.000      0.015
 H2   C2   C2B  C1 #1          5 37 37 37         0.000       0.000      0.015
 C1   C2F  C2D  H2F #9        37 37 37  5         0.000       0.000      0.015
 C1   C2F  H2F  C2D #8        37 37  5 37         0.000       0.000      0.015
 C2D  C2F  H2F  C1 #1         37 37  5 37         0.000       0.000      0.015
 C2   C2B  C1D  H2B #11       37 37 37  5         0.000       0.000      0.015
 C2   C2B  H2B  C1D #10       37 37  5 37         0.000       0.000      0.015
 C1D  C2B  H2B  C2 #2         37 37  5 37         0.000       0.000      0.015
 C2F  C2D  C1D  H2D #12       37 37 37  5         0.000       0.000      0.015
 C2F  C2D  H2D  C1D #10       37 37  5 37         0.000       0.000      0.015
 C1D  C2D  H2D  C2F #6        37 37  5 37         0.000       0.000      0.015
 C2B  C1D  C2D  N7D #13       37 37 37 61         0.000       0.000      0.035
 C2B  C1D  N7D  C2D #8        37 37 61 37         0.000       0.000      0.035
 C2D  C1D  N7D  C2B #7        37 37 61 37         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C2B #7     C1D      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2 #2      C2B #7     H2B      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C2F #6     C2D #8     C1D      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C1   C2F #6     C2D #8     H2D      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C2F #6     C2D      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C2F #6     H2F      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   C2B #7     C1D #10    C2D      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C2   C2B #7     C1D #10    N7D      37  37  37  61     0     180.000     0.000   0.000   7.000   0.000
 N7   C1 #1      C2 #2      H2       61  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N7   C1 #1      C2 #2      C2B      61  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N7   C1 #1      C2F #6     C2D      61  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N7   C1 #1      C2F #6     H2F      61  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C2 #2      C1 #1      C2F       5  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 H2   C2 #2      C2B #7     C1D       5  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 H2   C2 #2      C2B #7     H2B       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C2F  C1 #1      C2 #2      C2B      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2F  C2D #8     C1D #10    C2B      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C2F  C2D #8     C1D #10    N7D      37  37  37  61     0    -180.000     0.000   0.000   7.000   0.000
 C2B  C1D #10    C2D #8     H2D      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C2D  C1D #10    C2B #7     H2B      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 H2F  C2F #6     C2D #8     C1D       5  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 H2F  C2F #6     C2D #8     H2D       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2B  C2B #7     C1D #10    N7D       5  37  37  61     0      -0.001     0.000   0.000   7.000   0.000
 H2D  C2D #8     C1D #10    N7D       5  37  37  61     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    32.683    14.576    27.115   -12.540    18.107     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C9 #4      C2 #2       3.462    0.450    1.043   -0.593    3.935  4.363  0.066 
 H2 #5      N7 #3       2.639    0.328    0.673   -0.344    3.223  3.409  0.033 
 H2 #5      C9 #4       3.450    0.027    0.142   -0.115   -5.266  4.035  0.021 
 C2F #6     C9 #4       3.462    0.450    1.043   -0.593    3.935  4.363  0.066 
 C2F #6     H2 #5       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 C2B #7     N7 #3       3.672   -0.042    0.174   -0.216   -2.329  3.975  0.064 
 C2B #7     C9 #4       4.793   -0.052    0.019   -0.071    3.805  4.363  0.066 
 C2B #7     C2F #6      2.810    3.754    5.543   -1.789    1.959  4.193  0.068 
 C2D #8     C2 #2       2.810    3.754    5.543   -1.789    1.959  4.193  0.068 
 C2D #8     N7 #3       3.672   -0.042    0.174   -0.216   -2.329  3.975  0.064 
 C2D #8     C9 #4       4.793   -0.052    0.019   -0.071    3.805  4.363  0.066 
 C2D #8     H2 #5       3.897   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H2F #9     C2 #2       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2F #9     N7 #3       2.639    0.328    0.673   -0.344    3.223  3.409  0.033 
 H2F #9     C9 #4       3.450    0.027    0.142   -0.115   -5.266  4.035  0.021 
 H2F #9     C2B #7      3.897   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 C1D #10    C1 #1       2.756    4.532    6.557   -2.025    1.691  4.193  0.068 
 C1D #10    N7 #3       4.144   -0.060    0.038   -0.098    2.535  3.975  0.064 
 C1D #10    H2 #5       3.398   -0.004    0.097   -0.101    1.495  3.793  0.025 
 C1D #10    H2F #9      3.398   -0.004    0.097   -0.101    1.495  3.793  0.025 
 H2B #11    C1 #1       3.398   -0.004    0.097   -0.101    1.495  3.793  0.025 
 H2B #11    H2 #5       2.493    0.048    0.182   -0.135    2.204  2.970  0.022 
 H2B #11    C2F #6      3.897   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H2B #11    C2D #8      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2D #12    C1 #1       3.398   -0.004    0.097   -0.101    1.495  3.793  0.025 
 H2D #12    C2 #2       3.897   -0.024    0.017   -0.041   -1.893  3.793  0.025 
 H2D #12    C2B #7      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2D #12    H2F #9      2.493    0.048    0.182   -0.135    2.204  2.970  0.022 
 N7D #13    C1 #1       4.144   -0.060    0.038   -0.098    2.535  3.975  0.064 
 N7D #13    C2 #2       3.672   -0.042    0.174   -0.215   -2.329  3.975  0.064 
 N7D #13    C2F #6      3.672   -0.042    0.174   -0.215   -2.329  3.975  0.064 
 N7D #13    H2B #11     2.639    0.328    0.673   -0.344    3.223  3.409  0.033 
 N7D #13    H2D #12     2.639    0.328    0.673   -0.344    3.223  3.409  0.033 
 C9D #14    C2 #2       4.793   -0.052    0.019   -0.071    3.805  4.363  0.066 
 C9D #14    C2F #6      4.793   -0.052    0.019   -0.071    3.805  4.363  0.066 
 C9D #14    C2B #7      3.462    0.450    1.043   -0.593    3.935  4.363  0.066 
 C9D #14    C2D #8      3.462    0.450    1.043   -0.593    3.935  4.363  0.066 
 C9D #14    H2B #11     3.450    0.027    0.142   -0.115   -5.266  4.035  0.021 
 C9D #14    H2D #12     3.450    0.027    0.142   -0.115   -5.266  4.035  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: ZZZMVU10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        15    S3 #3        15    S4 #4        18
 O1 #5        32    O2 #6        32    O3 #7        32    O4 #8        32
 C1 #9        37    C2 #10       37    C3 #11       37    C4 #12       37
 C5 #13       37    C6 #14       37    C7 #15       37    C8 #16       37
 C9 #17       37    C10 #18      37    C11 #19      37    C12 #20      37
 H1 #21        5    H2 #22        5    H3 #23        5    H4 #24        5
 H5 #25        5    H6 #26        5    H7 #27        5    H8 #28        5
 H9 #29        5    H10 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    S2 #2       S      S3 #3       S      S4 #4       SO2 
 O1 #5       O2S    O2 #6       O2S    O3 #7       O2S    O4 #8       O2S 
 C1 #9       CB     C2 #10      CB     C3 #11      CB     C4 #12      CB  
 C5 #13      CB     C6 #14      CB     C7 #15      CB     C8 #16      CB  
 C9 #17      CB     C10 #18     CB     C11 #19     CB     C12 #20     CB  
 H1 #21      HC     H2 #22      HC     H3 #23      HC     H4 #24      HC  
 H5 #25      HC     H6 #26      HC     H7 #27      HC     H8 #28      HC  
 H9 #29      HC     H10 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.427    S2 #2     -0.118    S3 #3     -0.118    S4 #4      1.427
 O1 #5     -0.650    O2 #6     -0.650    O3 #7     -0.650    O4 #8     -0.650
 C1 #9     -0.009    C2 #10    -0.150    C3 #11    -0.150    C4 #12    -0.150
 C5 #13    -0.150    C6 #14    -0.150    C7 #15    -0.009    C8 #16    -0.150
 C9 #17    -0.150    C10 #18   -0.150    C11 #19   -0.150    C12 #20   -0.150
 H1 #21     0.150    H2 #22     0.150    H3 #23     0.150    H4 #24     0.150
 H5 #25     0.150    H6 #26     0.150    H7 #27     0.150    H8 #28     0.150
 H9 #29     0.150    H10 #30    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    S4 #4      0.000
 O1 #5      0.000    O2 #6      0.000    O3 #7      0.000    O4 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    C7 #15     0.000    C8 #16     0.000
 C9 #17     0.000    C10 #18    0.000    C11 #19    0.000    C12 #20    0.000
 H1 #21     0.000    H2 #22     0.000    H3 #23     0.000    H4 #24     0.000
 H5 #25     0.000    H6 #26     0.000    H7 #27     0.000    H8 #28     0.000
 H9 #29     0.000    H10 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.05382
 
 Bond Stretching          2.44060
 Angle Bending            4.59536
 Out-of-Plane Bending     0.01486
 Stretch-Bend             0.60945
 Bond Torsion
     Rotatable Bonds    -17.72485
     Ring Bonds           0.05858
     Total Torsion      -17.66627
 Nonbonded
     vdW Repulsion       66.14335
     vdW Attraction     -37.21424
     Net vdW             28.92911
 Electrostatic           47.13071
 
     RMS gradient =  3.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S2 #2         18   15     0      2.107    2.094    0.013     0.025     2.214
 S1 #1      O1 #5         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      O2 #6         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      C1 #9         18   37     0      1.776    1.770    0.006     0.009     3.281
 S2 #2      S3 #3         15   15     0      2.062    2.050    0.012     0.026     2.531
 S3 #3      S4 #4         15   18     0      2.098    2.094    0.004     0.003     2.214
 S4 #4      O3 #7         18   32     0      1.451    1.450    0.001     0.000    10.748
 S4 #4      O4 #8         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S4 #4      C7 #15        18   37     0      1.778    1.770    0.008     0.014     3.281
 C1 #9      C2 #10        37   37     0      1.397    1.374    0.023     0.202     5.573
 C1 #9      C6 #14        37   37     0      1.400    1.374    0.026     0.250     5.573
 C2 #10     C3 #11        37   37     0      1.395    1.374    0.021     0.165     5.573
 C2 #10     H1 #21        37    5     0      1.088    1.084    0.004     0.007     5.306
 C3 #11     C4 #12        37   37     0      1.396    1.374    0.022     0.181     5.573
 C3 #11     H2 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #12     C5 #13        37   37     0      1.396    1.374    0.022     0.180     5.573
 C4 #12     H3 #23        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #13     C6 #14        37   37     0      1.395    1.374    0.021     0.164     5.573
 C5 #13     H4 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #14     H5 #25        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #15     C8 #16        37   37     0      1.399    1.374    0.025     0.233     5.573
 C7 #15     C12 #20       37   37     0      1.398    1.374    0.024     0.229     5.573
 C8 #16     C9 #17        37   37     0      1.395    1.374    0.021     0.163     5.573
 C8 #16     H6 #26        37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #17     C10 #18       37   37     0      1.396    1.374    0.022     0.187     5.573
 C9 #17     H7 #27        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #18    C11 #19       37   37     0      1.396    1.374    0.022     0.188     5.573
 C10 #18    H8 #28        37    5     0      1.088    1.084    0.004     0.006     5.306
 C11 #19    C12 #20       37   37     0      1.395    1.374    0.021     0.165     5.573
 C11 #19    H9 #29        37    5     0      1.088    1.084    0.004     0.005     5.306
 C12 #20    H10 #30       37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     2.4406


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      O1    15   18   32    0     107.007    107.170     -0.163      0.001      1.497
 S2   S1 #1      O2    15   18   32    0     108.804    107.170      1.634      0.087      1.497
 S2   S1 #1      C1    15   18   37    0     104.295    101.399      2.896      0.239      1.324
 O1   S1 #1      O2    32   18   32    0     120.442    120.924     -0.482      0.008      1.569
 O1   S1 #1      C1    32   18   37    0     106.527    105.280      1.247      0.051      1.497
 O2   S1 #1      C1    32   18   37    0     108.614    105.280      3.334      0.356      1.497
 S1   S2 #2      S3    18   15   15    0     102.453     99.173      3.280      0.360      1.563
 S2   S3 #3      S4    15   15   18    0     100.824     99.173      1.651      0.092      1.563
 S3   S4 #4      O3    15   18   32    0     108.401    107.170      1.231      0.049      1.497
 S3   S4 #4      O4    15   18   32    0     108.677    107.170      1.507      0.074      1.497
 S3   S4 #4      C7    15   18   37    0     102.496    101.399      1.097      0.035      1.324
 O3   S4 #4      O4    32   18   32    0     120.785    120.924     -0.139      0.001      1.569
 O3   S4 #4      C7    32   18   37    0     107.564    105.280      2.284      0.168      1.497
 O4   S4 #4      C7    32   18   37    0     107.400    105.280      2.120      0.145      1.497
 S1   C1 #9      C2    18   37   37    0     120.171    113.991      6.180      0.824      1.029
 S1   C1 #9      C6    18   37   37    0     119.141    113.991      5.150      0.577      1.029
 C2   C1 #9      C6    37   37   37    0     120.652    119.977      0.675      0.007      0.669
 C1   C2 #10     C3    37   37   37    0     119.457    119.977     -0.520      0.004      0.669
 C1   C2 #10     H1    37   37    5    0     121.187    120.571      0.616      0.005      0.563
 C3   C2 #10     H1    37   37    5    0     119.354    120.571     -1.217      0.018      0.563
 C2   C3 #11     C4    37   37   37    0     120.106    119.977      0.129      0.000      0.669
 C2   C3 #11     H2    37   37    5    0     119.870    120.571     -0.701      0.006      0.563
 C4   C3 #11     H2    37   37    5    0     120.024    120.571     -0.547      0.004      0.563
 C3   C4 #12     C5    37   37   37    0     120.257    119.977      0.280      0.001      0.669
 C3   C4 #12     H3    37   37    5    0     119.824    120.571     -0.747      0.007      0.563
 C5   C4 #12     H3    37   37    5    0     119.918    120.571     -0.653      0.005      0.563
 C4   C5 #13     C6    37   37   37    0     120.018    119.977      0.041      0.000      0.669
 C4   C5 #13     H4    37   37    5    0     119.887    120.571     -0.684      0.006      0.563
 C6   C5 #13     H4    37   37    5    0     120.094    120.571     -0.477      0.003      0.563
 C1   C6 #14     C5    37   37   37    0     119.488    119.977     -0.489      0.004      0.669
 C1   C6 #14     H5    37   37    5    0     121.017    120.571      0.446      0.002      0.563
 C5   C6 #14     H5    37   37    5    0     119.493    120.571     -1.078      0.014      0.563
 S4   C7 #15     C8    18   37   37    0     119.485    113.991      5.494      0.655      1.029
 S4   C7 #15     C12   18   37   37    0     119.688    113.991      5.697      0.703      1.029
 C8   C7 #15     C12   37   37   37    0     120.802    119.977      0.825      0.010      0.669
 C7   C8 #16     C9    37   37   37    0     119.391    119.977     -0.586      0.005      0.669
 C7   C8 #16     H6    37   37    5    0     121.031    120.571      0.460      0.003      0.563
 C9   C8 #16     H6    37   37    5    0     119.578    120.571     -0.993      0.012      0.563
 C8   C9 #17     C10   37   37   37    0     120.050    119.977      0.073      0.000      0.669
 C8   C9 #17     H7    37   37    5    0     120.029    120.571     -0.542      0.004      0.563
 C10  C9 #17     H7    37   37    5    0     119.920    120.571     -0.651      0.005      0.563
 C9   C10 #18    C11   37   37   37    0     120.309    119.977      0.332      0.002      0.669
 C9   C10 #18    H8    37   37    5    0     119.836    120.571     -0.735      0.007      0.563
 C11  C10 #18    H8    37   37    5    0     119.854    120.571     -0.717      0.006      0.563
 C10  C11 #19    C12   37   37   37    0     120.064    119.977      0.087      0.000      0.669
 C10  C11 #19    H9    37   37    5    0     119.889    120.571     -0.682      0.006      0.563
 C12  C11 #19    H9    37   37    5    0     120.047    120.571     -0.524      0.003      0.563
 C7   C12 #20    C11   37   37   37    0     119.374    119.977     -0.603      0.005      0.669
 C7   C12 #20    H10   37   37    5    0     121.092    120.571      0.521      0.003      0.563
 C11  C12 #20    H10   37   37    5    0     119.534    120.571     -1.037      0.013      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.5954


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      O1    15   18   32    0     107.007     -0.163      0.013     -0.001      0.250
 O1   S1 #1      S2    32   18   15    0     107.007     -0.163      0.001      0.000      0.250
 S2   S1 #1      O2    15   18   32    0     108.804      1.634      0.013      0.013      0.250
 O2   S1 #1      S2    32   18   15    0     108.804      1.634      0.000      0.000      0.250
 S2   S1 #1      C1    15   18   37    0     104.295      2.896      0.013      0.023      0.250
 C1   S1 #1      S2    37   18   15    0     104.295      2.896      0.006      0.011      0.250
 O1   S1 #1      O2    32   18   32    0     120.442     -0.482      0.001     -0.001      0.404
 O2   S1 #1      O1    32   18   32    0     120.442     -0.482      0.000      0.000      0.404
 O1   S1 #1      C1    32   18   37    0     106.527      1.247      0.001      0.001      0.300
 C1   S1 #1      O1    37   18   32    0     106.527      1.247      0.006      0.006      0.300
 O2   S1 #1      C1    32   18   37    0     108.614      3.334      0.000     -0.001      0.300
 C1   S1 #1      O2    37   18   32    0     108.614      3.334      0.006      0.015      0.300
 S1   S2 #2      S3    18   15   15    0     102.453      3.280      0.013      0.026      0.250
 S3   S2 #2      S1    15   15   18    0     102.453      3.280      0.012      0.025      0.250
 S2   S3 #3      S4    15   15   18    0     100.824      1.651      0.012      0.012      0.250
 S4   S3 #3      S2    18   15   15    0     100.824      1.651      0.004      0.004      0.250
 S3   S4 #4      O3    15   18   32    0     108.401      1.231      0.004      0.003      0.250
 O3   S4 #4      S3    32   18   15    0     108.401      1.231      0.001      0.001      0.250
 S3   S4 #4      O4    15   18   32    0     108.677      1.507      0.004      0.004      0.250
 O4   S4 #4      S3    32   18   15    0     108.677      1.507     -0.001     -0.001      0.250
 S3   S4 #4      C7    15   18   37    0     102.496      1.097      0.004      0.003      0.250
 C7   S4 #4      S3    37   18   15    0     102.496      1.097      0.008      0.005      0.250
 O3   S4 #4      O4    32   18   32    0     120.785     -0.139      0.001      0.000      0.404
 O4   S4 #4      O3    32   18   32    0     120.785     -0.139     -0.001      0.000      0.404
 O3   S4 #4      C7    32   18   37    0     107.564      2.284      0.001      0.001      0.300
 C7   S4 #4      O3    37   18   32    0     107.564      2.284      0.008      0.013      0.300
 O4   S4 #4      C7    32   18   37    0     107.400      2.120     -0.001     -0.002      0.300
 C7   S4 #4      O4    37   18   32    0     107.400      2.120      0.008      0.012      0.300
 S1   C1 #9      C2    18   37   37    0     120.171      6.180      0.006      0.047      0.500
 C2   C1 #9      S1    37   37   18    0     120.171      6.180      0.023      0.107      0.300
 S1   C1 #9      C6    18   37   37    0     119.141      5.150      0.006      0.039      0.500
 C6   C1 #9      S1    37   37   18    0     119.141      5.150      0.026      0.099      0.300
 C2   C1 #9      C6    37   37   37    0     120.652      0.675      0.023     -0.016     -0.411
 C6   C1 #9      C2    37   37   37    0     120.652      0.675      0.026     -0.018     -0.411
 C1   C2 #10     C3    37   37   37    0     119.457     -0.520      0.023      0.012     -0.411
 C3   C2 #10     C1    37   37   37    0     119.457     -0.520      0.021      0.011     -0.411
 C1   C2 #10     H1    37   37    5    0     121.187      0.616      0.023      0.009      0.250
 H1   C2 #10     C1     5   37   37    0     121.187      0.616      0.004      0.002      0.279
 C3   C2 #10     H1    37   37    5    0     119.354     -1.217      0.021     -0.016      0.250
 H1   C2 #10     C3     5   37   37    0     119.354     -1.217      0.004     -0.004      0.279
 C2   C3 #11     C4    37   37   37    0     120.106      0.129      0.021     -0.003     -0.411
 C4   C3 #11     C2    37   37   37    0     120.106      0.129      0.022     -0.003     -0.411
 C2   C3 #11     H2    37   37    5    0     119.870     -0.701      0.021     -0.009      0.250
 H2   C3 #11     C2     5   37   37    0     119.870     -0.701      0.004     -0.002      0.279
 C4   C3 #11     H2    37   37    5    0     120.024     -0.547      0.022     -0.007      0.250
 H2   C3 #11     C4     5   37   37    0     120.024     -0.547      0.004     -0.001      0.279
 C3   C4 #12     C5    37   37   37    0     120.257      0.280      0.022     -0.006     -0.411
 C5   C4 #12     C3    37   37   37    0     120.257      0.280      0.022     -0.006     -0.411
 C3   C4 #12     H3    37   37    5    0     119.824     -0.747      0.022     -0.010      0.250
 H3   C4 #12     C3     5   37   37    0     119.824     -0.747      0.004     -0.002      0.279
 C5   C4 #12     H3    37   37    5    0     119.918     -0.653      0.022     -0.009      0.250
 H3   C4 #12     C5     5   37   37    0     119.918     -0.653      0.004     -0.002      0.279
 C4   C5 #13     C6    37   37   37    0     120.018      0.041      0.022     -0.001     -0.411
 C6   C5 #13     C4    37   37   37    0     120.018      0.041      0.021     -0.001     -0.411
 C4   C5 #13     H4    37   37    5    0     119.887     -0.684      0.022     -0.009      0.250
 H4   C5 #13     C4     5   37   37    0     119.887     -0.684      0.003     -0.002      0.279
 C6   C5 #13     H4    37   37    5    0     120.094     -0.477      0.021     -0.006      0.250
 H4   C5 #13     C6     5   37   37    0     120.094     -0.477      0.003     -0.001      0.279
 C1   C6 #14     C5    37   37   37    0     119.488     -0.489      0.026      0.013     -0.411
 C5   C6 #14     C1    37   37   37    0     119.488     -0.489      0.021      0.010     -0.411
 C1   C6 #14     H5    37   37    5    0     121.017      0.446      0.026      0.007      0.250
 H5   C6 #14     C1     5   37   37    0     121.017      0.446      0.004      0.001      0.279
 C5   C6 #14     H5    37   37    5    0     119.493     -1.078      0.021     -0.014      0.250
 H5   C6 #14     C5     5   37   37    0     119.493     -1.078      0.004     -0.003      0.279
 S4   C7 #15     C8    18   37   37    0     119.485      5.494      0.008      0.053      0.500
 C8   C7 #15     S4    37   37   18    0     119.485      5.494      0.025      0.102      0.300
 S4   C7 #15     C12   18   37   37    0     119.688      5.697      0.008      0.055      0.500
 C12  C7 #15     S4    37   37   18    0     119.688      5.697      0.024      0.105      0.300
 C8   C7 #15     C12   37   37   37    0     120.802      0.825      0.025     -0.021     -0.411
 C12  C7 #15     C8    37   37   37    0     120.802      0.825      0.024     -0.021     -0.411
 C7   C8 #16     C9    37   37   37    0     119.391     -0.586      0.025      0.015     -0.411
 C9   C8 #16     C7    37   37   37    0     119.391     -0.586      0.021      0.012     -0.411
 C7   C8 #16     H6    37   37    5    0     121.031      0.460      0.025      0.007      0.250
 H6   C8 #16     C7     5   37   37    0     121.031      0.460      0.004      0.001      0.279
 C9   C8 #16     H6    37   37    5    0     119.578     -0.993      0.021     -0.013      0.250
 H6   C8 #16     C9     5   37   37    0     119.578     -0.993      0.004     -0.003      0.279
 C8   C9 #17     C10   37   37   37    0     120.050      0.073      0.021     -0.002     -0.411
 C10  C9 #17     C8    37   37   37    0     120.050      0.073      0.022     -0.002     -0.411
 C8   C9 #17     H7    37   37    5    0     120.029     -0.542      0.021     -0.007      0.250
 H7   C9 #17     C8     5   37   37    0     120.029     -0.542      0.004     -0.001      0.279
 C10  C9 #17     H7    37   37    5    0     119.920     -0.651      0.022     -0.009      0.250
 H7   C9 #17     C10    5   37   37    0     119.920     -0.651      0.004     -0.002      0.279
 C9   C10 #18    C11   37   37   37    0     120.309      0.332      0.022     -0.008     -0.411
 C11  C10 #18    C9    37   37   37    0     120.309      0.332      0.022     -0.008     -0.411
 C9   C10 #18    H8    37   37    5    0     119.836     -0.735      0.022     -0.010      0.250
 H8   C10 #18    C9     5   37   37    0     119.836     -0.735      0.004     -0.002      0.279
 C11  C10 #18    H8    37   37    5    0     119.854     -0.717      0.022     -0.010      0.250
 H8   C10 #18    C11    5   37   37    0     119.854     -0.717      0.004     -0.002      0.279
 C10  C11 #19    C12   37   37   37    0     120.064      0.087      0.022     -0.002     -0.411
 C12  C11 #19    C10   37   37   37    0     120.064      0.087      0.021     -0.002     -0.411
 C10  C11 #19    H9    37   37    5    0     119.889     -0.682      0.022     -0.009      0.250
 H9   C11 #19    C10    5   37   37    0     119.889     -0.682      0.004     -0.002      0.279
 C12  C11 #19    H9    37   37    5    0     120.047     -0.524      0.021     -0.007      0.250
 H9   C11 #19    C12    5   37   37    0     120.047     -0.524      0.004     -0.001      0.279
 C7   C12 #20    C11   37   37   37    0     119.374     -0.603      0.024      0.015     -0.411
 C11  C12 #20    C7    37   37   37    0     119.374     -0.603      0.021      0.013     -0.411
 C7   C12 #20    H10   37   37    5    0     121.092      0.521      0.024      0.008      0.250
 H10  C12 #20    C7     5   37   37    0     121.092      0.521      0.004      0.001      0.279
 C11  C12 #20    H10   37   37    5    0     119.534     -1.037      0.021     -0.013      0.250
 H10  C12 #20    C11    5   37   37    0     119.534     -1.037      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6094


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C1   C2   C6 #14        18 37 37 37        -1.899       0.003      0.035
 S1   C1   C6   C2 #10        18 37 37 37         1.880       0.003      0.035
 C2   C1   C6   S1 #1         37 37 37 18        -1.909       0.003      0.035
 C1   C2   C3   H1 #21        37 37 37  5        -0.322       0.000      0.015
 C1   C2   H1   C3 #11        37 37  5 37         0.327       0.000      0.015
 C3   C2   H1   C1 #9         37 37  5 37        -0.321       0.000      0.015
 C2   C3   C4   H2 #22        37 37 37  5         0.000       0.000      0.015
 C2   C3   H2   C4 #12        37 37  5 37         0.000       0.000      0.015
 C4   C3   H2   C2 #10        37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H3 #23        37 37 37  5         0.258       0.000      0.015
 C3   C4   H3   C5 #13        37 37  5 37        -0.257       0.000      0.015
 C5   C4   H3   C3 #11        37 37  5 37         0.258       0.000      0.015
 C4   C5   C6   H4 #24        37 37 37  5         0.190       0.000      0.015
 C4   C5   H4   C6 #14        37 37  5 37        -0.190       0.000      0.015
 C6   C5   H4   C4 #12        37 37  5 37         0.191       0.000      0.015
 C1   C6   C5   H5 #25        37 37 37  5        -0.444       0.000      0.015
 C1   C6   H5   C5 #13        37 37  5 37         0.451       0.000      0.015
 C5   C6   H5   C1 #9         37 37  5 37        -0.444       0.000      0.015
 S4   C7   C8   C12 #20       18 37 37 37        -1.576       0.002      0.035
 S4   C7   C12  C8 #16        18 37 37 37         1.579       0.002      0.035
 C8   C7   C12  S4 #4         37 37 37 18        -1.597       0.002      0.035
 C7   C8   C9   H6 #26        37 37 37  5         0.175       0.000      0.015
 C7   C8   H6   C9 #17        37 37  5 37        -0.178       0.000      0.015
 C9   C8   H6   C7 #15        37 37  5 37         0.175       0.000      0.015
 C8   C9   C10  H7 #27        37 37 37  5         0.302       0.000      0.015
 C8   C9   H7   C10 #18       37 37  5 37        -0.302       0.000      0.015
 C10  C9   H7   C8 #16        37 37  5 37         0.301       0.000      0.015
 C9   C10  C11  H8 #28        37 37 37  5         0.403       0.000      0.015
 C9   C10  H8   C11 #19       37 37  5 37        -0.401       0.000      0.015
 C11  C10  H8   C9 #17        37 37  5 37         0.401       0.000      0.015
 C10  C11  C12  H9 #29        37 37 37  5         0.308       0.000      0.015
 C10  C11  H9   C12 #20       37 37  5 37        -0.307       0.000      0.015
 C12  C11  H9   C10 #18       37 37  5 37         0.308       0.000      0.015
 C7   C12  C11  H10 #30       37 37 37  5        -0.187       0.000      0.015
 C7   C12  H10  C11 #19       37 37  5 37         0.190       0.000      0.015
 C11  C12  H10  C7 #15        37 37  5 37        -0.187       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0149


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   S2 #2      S3 #3      S4       18  15  15  18     0      74.333    -8.449  -1.400  -8.300   1.000
 S1   C1 #9      C2 #10     C3       18  37  37  37     0     179.478     0.001   0.000   7.000   0.000
 S1   C1 #9      C2 #10     H1       18  37  37   5     0      -0.898     0.002   0.000   7.000   0.000
 S1   C1 #9      C6 #14     C5       18  37  37  37     0    -179.375     0.001   0.000   7.000   0.000
 S1   C1 #9      C6 #14     H5       18  37  37   5     0       0.107     0.000   0.000   7.000   0.000
 S2   S1 #1      C1 #9      C2       15  18  37  37     0     116.181    -1.263   0.000  -1.200  -0.300
 S2   S1 #1      C1 #9      C6       15  18  37  37     0     -65.994    -1.009   0.000  -1.200  -0.300
 S2   S3 #3      S4 #4      O3       15  15  18  32     0      35.057     0.059   0.000   0.000   0.160
 S2   S3 #3      S4 #4      O4       15  15  18  32     0     -97.931     0.112   0.000   0.000   0.160
 S2   S3 #3      S4 #4      C7       15  15  18  37     0     148.602     0.086   0.000   0.000   0.160
 S3   S2 #2      S1 #1      O1       15  15  18  32     0     142.949     0.109   0.000   0.000   0.160
 S3   S2 #2      S1 #1      O2       15  15  18  32     0      11.355     0.146   0.000   0.000   0.160
 S3   S2 #2      S1 #1      C1       15  15  18  37     0    -104.413     0.135   0.000   0.000   0.160
 S3   S4 #4      C7 #15     C8       15  18  37  37     0      88.577    -1.338   0.000  -1.200  -0.300
 S3   S4 #4      C7 #15     C12      15  18  37  37     0     -93.237    -1.371   0.000  -1.200  -0.300
 S4   C7 #15     C8 #16     C9       18  37  37  37     0     179.343     0.001   0.000   7.000   0.000
 S4   C7 #15     C8 #16     H6       18  37  37   5     0      -0.453     0.000   0.000   7.000   0.000
 S4   C7 #15     C12 #20    C11      18  37  37  37     0    -179.335     0.001   0.000   7.000   0.000
 S4   C7 #15     C12 #20    H10      18  37  37   5     0       0.446     0.000   0.000   7.000   0.000
 O1   S1 #1      C1 #9      C2       32  18  37  37     0    -130.837    -1.145  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #9      C6       32  18  37  37     0      46.988    -0.730  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #9      C2       32  18  37  37     0       0.280    -0.783  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #9      C6       32  18  37  37     0     178.106    -0.003  -0.173  -0.965  -0.610
 O3   S4 #4      C7 #15     C8       32  18  37  37     0    -157.264    -0.343  -0.173  -0.965  -0.610
 O3   S4 #4      C7 #15     C12      32  18  37  37     0      20.922    -0.735  -0.173  -0.965  -0.610
 O4   S4 #4      C7 #15     C8       32  18  37  37     0     -25.828    -0.719  -0.173  -0.965  -0.610
 O4   S4 #4      C7 #15     C12      32  18  37  37     0     152.358    -0.485  -0.173  -0.965  -0.610
 C1   C2 #10     C3 #11     C4       37  37  37  37     0      -0.750     0.001   0.000   7.000   0.000
 C1   C2 #10     C3 #11     H2       37  37  37   5     0     179.242     0.001   0.000   7.000   0.000
 C1   C6 #14     C5 #13     C4       37  37  37  37     0       0.498     0.001   0.000   7.000   0.000
 C1   C6 #14     C5 #13     H4       37  37  37   5     0    -179.722     0.000   0.000   7.000   0.000
 C2   C1 #9      C6 #14     C5       37  37  37  37     0      -1.561     0.005   0.000   7.000   0.000
 C2   C1 #9      C6 #14     H5       37  37  37   5     0     177.921     0.009   0.000   7.000   0.000
 C2   C3 #11     C4 #12     C5       37  37  37  37     0      -0.297     0.000   0.000   7.000   0.000
 C2   C3 #11     C4 #12     H3       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C3   C2 #10     C1 #9      C6       37  37  37  37     0       1.686     0.006   0.000   7.000   0.000
 C3   C4 #12     C5 #13     C6       37  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 C3   C4 #12     C5 #13     H4       37  37  37   5     0    -179.357     0.001   0.000   7.000   0.000
 C4   C3 #11     C2 #10     H1       37  37  37   5     0     179.619     0.000   0.000   7.000   0.000
 C4   C5 #13     C6 #14     H5       37  37  37   5     0    -178.992     0.002   0.000   7.000   0.000
 C5   C4 #12     C3 #11     H2       37  37  37   5     0     179.711     0.000   0.000   7.000   0.000
 C6   C1 #9      C2 #10     H1       37  37  37   5     0    -178.690     0.004   0.000   7.000   0.000
 C6   C5 #13     C4 #12     H3       37  37  37   5     0    -179.875     0.000   0.000   7.000   0.000
 C7   C8 #16     C9 #17     C10      37  37  37  37     0      -0.453     0.000   0.000   7.000   0.000
 C7   C8 #16     C9 #17     H7       37  37  37   5     0     179.896     0.000   0.000   7.000   0.000
 C7   C12 #20    C11 #19    C10      37  37  37  37     0       0.445     0.000   0.000   7.000   0.000
 C7   C12 #20    C11 #19    H9       37  37  37   5     0    -179.911     0.000   0.000   7.000   0.000
 C8   C7 #15     C12 #20    C11      37  37  37  37     0      -1.174     0.003   0.000   7.000   0.000
 C8   C7 #15     C12 #20    H10      37  37  37   5     0     178.608     0.004   0.000   7.000   0.000
 C8   C9 #17     C10 #18    C11      37  37  37  37     0      -0.263     0.000   0.000   7.000   0.000
 C8   C9 #17     C10 #18    H8       37  37  37   5     0    -179.799     0.000   0.000   7.000   0.000
 C9   C8 #16     C7 #15     C12      37  37  37  37     0       1.178     0.003   0.000   7.000   0.000
 C9   C10 #18    C11 #19    C12      37  37  37  37     0       0.267     0.000   0.000   7.000   0.000
 C9   C10 #18    C11 #19    H9       37  37  37   5     0    -179.378     0.001   0.000   7.000   0.000
 C10  C9 #17     C8 #16     H6       37  37  37   5     0     179.346     0.001   0.000   7.000   0.000
 C10  C11 #19    C12 #20    H10      37  37  37   5     0    -179.340     0.001   0.000   7.000   0.000
 C11  C10 #18    C9 #17     H7       37  37  37   5     0     179.389     0.001   0.000   7.000   0.000
 C12  C7 #15     C8 #16     H6       37  37  37   5     0    -178.618     0.004   0.000   7.000   0.000
 C12  C11 #19    C10 #18    H8       37  37  37   5     0     179.803     0.000   0.000   7.000   0.000
 H1   C2 #10     C3 #11     H2        5  37  37   5     0      -0.389     0.000   0.000   7.000   0.000
 H2   C3 #11     C4 #12     H3        5  37  37   5     0       0.009     0.000   0.000   7.000   0.000
 H3   C4 #12     C5 #13     H4        5  37  37   5     0       0.344     0.000   0.000   7.000   0.000
 H4   C5 #13     C6 #14     H5        5  37  37   5     0       0.788     0.001   0.000   7.000   0.000
 H6   C8 #16     C9 #17     H7        5  37  37   5     0      -0.305     0.000   0.000   7.000   0.000
 H7   C9 #17     C10 #18    H8        5  37  37   5     0      -0.147     0.000   0.000   7.000   0.000
 H8   C10 #18    C11 #19    H9        5  37  37   5     0       0.158     0.000   0.000   7.000   0.000
 H9   C11 #19    C12 #20    H10       5  37  37   5     0       0.304     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =   -17.6663


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    58.335    28.929    66.143   -37.214    47.131   -17.725

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S4 #4      S1 #1       3.829   -0.248    0.462   -0.710  130.757  3.997  0.268 
 O1 #5      S3 #3       4.393   -0.101    0.045   -0.147    4.300  4.075  0.120 
 O2 #6      S3 #3       3.103    1.521    2.923   -1.402    6.058  4.075  0.120 
 O2 #6      S4 #4       3.607   -0.112    0.289   -0.401  -84.222  3.830  0.136 
 O3 #7      S1 #1       3.993   -0.127    0.079   -0.206  -76.183  3.830  0.136 
 O3 #7      S2 #2       3.177    1.081    2.287   -1.206    5.919  4.075  0.120 
 O4 #8      S1 #1       3.772   -0.135    0.165   -0.300  -80.593  3.830  0.136 
 O4 #8      S2 #2       3.931   -0.114    0.190   -0.304    4.799  4.075  0.120 
 O4 #8      O2 #6       3.133    0.062    0.453   -0.391   44.080  3.620  0.076 
 C1 #9      S3 #3       4.205   -0.132    0.170   -0.303    0.062  4.286  0.134 
 C1 #9      S4 #4       3.898   -0.118    0.253   -0.371   -1.080  4.100  0.133 
 C1 #9      O3 #7       3.604   -0.030    0.206   -0.236    0.532  3.955  0.064 
 C1 #9      O4 #8       3.736   -0.054    0.132   -0.187    0.513  3.955  0.064 
 C2 #10     S2 #2       4.098   -0.123    0.236   -0.358    1.063  4.286  0.134 
 C2 #10     S3 #3       4.687   -0.107    0.042   -0.149    1.241  4.286  0.134 
 C2 #10     S4 #4       3.840   -0.104    0.305   -0.409  -18.273  4.100  0.133 
 C2 #10     O1 #5       3.735   -0.054    0.133   -0.187    6.416  3.955  0.064 
 C2 #10     O2 #6       2.946    1.099    1.966   -0.867    8.106  3.955  0.064 
 C2 #10     O3 #7       3.703   -0.050    0.148   -0.198    8.628  3.955  0.064 
 C2 #10     O4 #8       3.252    0.229    0.689   -0.459    9.807  3.955  0.064 
 C3 #11     S1 #1       4.052   -0.133    0.155   -0.288  -12.997  4.100  0.133 
 C3 #11     S2 #2       5.203   -0.064    0.010   -0.075    1.119  4.286  0.134 
 C3 #11     S4 #4       4.651   -0.091    0.026   -0.117  -15.120  4.100  0.133 
 C3 #11     O2 #6       4.339   -0.051    0.019   -0.070    7.376  3.955  0.064 
 C3 #11     O3 #7       4.222   -0.056    0.028   -0.084    7.579  3.955  0.064 
 C3 #11     O4 #8       4.105   -0.061    0.040   -0.101    7.793  3.955  0.064 
 C4 #12     S1 #1       4.558   -0.100    0.034   -0.133  -15.426  4.100  0.133 
 C4 #12     C1 #9       2.782    4.141    6.048   -1.907    0.119  4.193  0.068 
 C5 #13     S1 #1       4.044   -0.133    0.159   -0.292  -13.021  4.100  0.133 
 C5 #13     S2 #2       4.775   -0.099    0.033   -0.131    1.218  4.286  0.134 
 C5 #13     O1 #5       4.391   -0.048    0.017   -0.065    7.291  3.955  0.064 
 C5 #13     C2 #10      2.799    3.909    5.745   -1.836    1.967  4.193  0.068 
 C6 #14     S2 #2       3.535    0.443    1.377   -0.934    1.230  4.286  0.134 
 C6 #14     S3 #3       5.060   -0.075    0.015   -0.090    1.150  4.286  0.134 
 C6 #14     S4 #4       4.773   -0.080    0.018   -0.098  -14.738  4.100  0.133 
 C6 #14     O1 #5       3.058    0.659    1.341   -0.682    7.814  3.955  0.064 
 C6 #14     O2 #6       3.907   -0.064    0.075   -0.139    6.136  3.955  0.064 
 C6 #14     O3 #7       4.083   -0.062    0.043   -0.104    7.833  3.955  0.064 
 C6 #14     C3 #11      2.797    3.934    5.779   -1.844    1.969  4.193  0.068 
 C7 #15     S2 #2       4.621   -0.113    0.050   -0.163    0.057  4.286  0.134 
 C8 #16     S3 #3       3.752    0.056    0.692   -0.635    1.159  4.286  0.134 
 C8 #16     O3 #7       3.864   -0.063    0.086   -0.150    6.203  3.955  0.064 
 C8 #16     O4 #8       2.961    1.025    1.863   -0.838    8.064  3.955  0.064 
 C9 #17     S3 #3       4.921   -0.086    0.022   -0.108    1.182  4.286  0.134 
 C9 #17     S4 #4       4.047   -0.133    0.157   -0.290  -13.011  4.100  0.133 
 C9 #17     O4 #8       4.334   -0.051    0.020   -0.071    7.385  3.955  0.064 
 C10 #18    S4 #4       4.558   -0.100    0.034   -0.133  -15.426  4.100  0.133 
 C10 #18    C7 #15      2.780    4.166    6.081   -1.915    0.119  4.193  0.068 
 C11 #19    S3 #3       4.964   -0.082    0.020   -0.102    1.172  4.286  0.134 
 C11 #19    S4 #4       4.049   -0.133    0.157   -0.289  -13.005  4.100  0.133 
 C11 #19    O3 #7       4.330   -0.051    0.020   -0.071    7.392  3.955  0.064 
 C11 #19    C8 #16      2.799    3.903    5.737   -1.834    1.967  4.193  0.068 
 C12 #20    S2 #2       5.155   -0.068    0.012   -0.079    1.129  4.286  0.134 
 C12 #20    S3 #3       3.808    0.002    0.580   -0.577    1.143  4.286  0.134 
 C12 #20    O3 #7       2.951    1.074    1.931   -0.857    8.092  3.955  0.064 
 C12 #20    O4 #8       3.846   -0.063    0.092   -0.154    6.233  3.955  0.064 
 C12 #20    C9 #17      2.799    3.897    5.730   -1.833    1.967  4.193  0.068 
 H1 #21     S1 #1       2.917    0.318    0.778   -0.459   17.970  3.643  0.054 
 H1 #21     S2 #2       4.338   -0.034    0.012   -0.046   -1.339  3.929  0.044 
 H1 #21     S4 #4       3.643   -0.054    0.054   -0.108   19.246  3.643  0.054 
 H1 #21     O2 #6       2.545    0.486    0.910   -0.423  -12.478  3.368  0.034 
 H1 #21     O4 #8       2.699    0.198    0.488   -0.290  -11.777  3.368  0.034 
 H1 #21     C4 #12      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H1 #21     C5 #13      3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H1 #21     C6 #14      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2 #22     C1 #9       3.398   -0.004    0.097   -0.101   -0.098  3.793  0.025 
 H2 #22     C5 #13      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #22     C6 #14      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #22     H1 #21      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H3 #23     C1 #9       3.869   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H3 #23     C2 #10      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #23     C6 #14      3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H3 #23     H2 #22      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #24     C1 #9       3.402   -0.005    0.095   -0.100   -0.097  3.793  0.025 
 H4 #24     C2 #10      3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H4 #24     C3 #11      3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H4 #24     H3 #23      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H5 #25     S1 #1       2.892    0.367    0.852   -0.485   18.120  3.643  0.054 
 H5 #25     S2 #2       3.345    0.066    0.319   -0.253   -1.731  3.929  0.044 
 H5 #25     O1 #5       2.819    0.082    0.301   -0.219  -11.287  3.368  0.034 
 H5 #25     C2 #10      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H5 #25     C3 #11      3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H5 #25     C4 #12      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H5 #25     H4 #24      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H6 #26     S3 #3       3.784   -0.042    0.072   -0.114   -1.533  3.929  0.044 
 H6 #26     S4 #4       2.901    0.350    0.825   -0.476   18.068  3.643  0.054 
 H6 #26     O4 #8       2.609    0.342    0.703   -0.361  -12.177  3.368  0.034 
 H6 #26     C10 #18     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H6 #26     C11 #19     3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H6 #26     C12 #20     3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H7 #27     C7 #15      3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H7 #27     C11 #19     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H7 #27     C12 #20     3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H7 #27     H6 #26      2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H8 #28     C7 #15      3.868   -0.024    0.019   -0.043   -0.114  3.793  0.025 
 H8 #28     C8 #16      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #28     C12 #20     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #28     H7 #27      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H9 #29     C7 #15      3.400   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H9 #29     C8 #16      3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H9 #29     C9 #17      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H9 #29     H8 #28      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #30    S3 #3       3.883   -0.044    0.052   -0.096   -1.494  3.929  0.044 
 H10 #30    S4 #4       2.906    0.339    0.809   -0.470   18.034  3.643  0.054 
 H10 #30    O3 #7       2.581    0.399    0.786   -0.386  -12.305  3.368  0.034 
 H10 #30    C8 #16      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H10 #30    C9 #17      3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H10 #30    C10 #18     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H10 #30    H9 #29      2.476    0.057    0.197   -0.141    2.219  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: ZZZVCQ01

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 I1 #1        14    O1 #2         7    O2 #3         7    N1 #4        10
 C1 #5         3    C2 #6         1    C3 #7         1    C4 #8         3
 H1 #9         5    H2 #10        5    H3 #11        5    H4 #12        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 I1 #1       I      O1 #2       O=CN   O2 #3       O=CN   N1 #4       NC=O
 C1 #5       C=ON   C2 #6       CR     C3 #7       CR     C4 #8       C=ON
 H1 #9       HC     H2 #10      HC     H3 #11      HC     H4 #12      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 I1 #1      0.036    O1 #2     -0.570    O2 #3     -0.570    N1 #4     -0.156
 C1 #5      0.569    C2 #6      0.061    C3 #7      0.061    C4 #8      0.569
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 I1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -24.07079
 
 Bond Stretching          0.17161
 Angle Bending            2.18201
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.05928
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           1.35075
     Total Torsion        1.35075
 Nonbonded
     vdW Repulsion        9.87475
     vdW Attraction      -7.20394
     Net vdW              2.67081
 Electrostatic          -30.38669
 
     RMS gradient =  2.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 I1 #1      N1 #4         14   10     0      2.060    2.029    0.031     0.129     1.967
 O1 #2      C1 #5          7    3     0      1.224    1.222    0.002     0.002    12.950
 O2 #3      C4 #8          7    3     0      1.224    1.222    0.002     0.002    12.950
 N1 #4      C1 #5         10    3     0      1.371    1.369    0.002     0.002     5.829
 N1 #4      C4 #8         10    3     0      1.371    1.369    0.002     0.002     5.829
 C1 #5      C2 #6          3    1     0      1.499    1.492    0.007     0.013     4.190
 C2 #6      C3 #7          1    1     0      1.512    1.508    0.004     0.006     4.258
 C2 #6      H1 #9          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H2 #10         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #7      C4 #8          1    3     0      1.499    1.492    0.007     0.013     4.190
 C3 #7      H3 #11         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #7      H4 #12         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.1716


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 I1   N1 #4      C1    14   10    3    0     123.929    124.162     -0.233      0.001      0.871
 I1   N1 #4      C4    14   10    3    0     123.929    124.162     -0.233      0.001      0.871
 C1   N1 #4      C4     3   10    3    0     112.142    120.274     -8.132      1.086      0.709
 O1   C1 #5      N1     7    3   10    0     127.817    127.152      0.665      0.009      0.907
 O1   C1 #5      C2     7    3    1    0     122.994    124.410     -1.416      0.042      0.938
 N1   C1 #5      C2    10    3    1    0     109.189    112.735     -3.546      0.278      0.984
 C1   C2 #6      C3     3    1    1    0     104.740    107.517     -2.777      0.134      0.777
 C1   C2 #6      H1     3    1    5    0     109.824    108.385      1.439      0.029      0.650
 C1   C2 #6      H2     3    1    5    0     109.825    108.385      1.440      0.029      0.650
 C3   C2 #6      H1     1    1    5    0     111.416    110.549      0.867      0.010      0.636
 C3   C2 #6      H2     1    1    5    0     111.416    110.549      0.867      0.010      0.636
 H1   C2 #6      H2     5    1    5    0     109.522    108.836      0.686      0.005      0.516
 C2   C3 #7      C4     1    1    3    0     104.740    107.517     -2.777      0.134      0.777
 C2   C3 #7      H3     1    1    5    0     111.416    110.549      0.867      0.010      0.636
 C2   C3 #7      H4     1    1    5    0     111.417    110.549      0.868      0.010      0.636
 C4   C3 #7      H3     3    1    5    0     109.825    108.385      1.440      0.029      0.650
 C4   C3 #7      H4     3    1    5    0     109.824    108.385      1.439      0.029      0.650
 H3   C3 #7      H4     5    1    5    0     109.521    108.836      0.685      0.005      0.516
 O2   C4 #8      N1     7    3   10    0     127.817    127.152      0.665      0.009      0.907
 O2   C4 #8      C3     7    3    1    0     122.994    124.410     -1.416      0.042      0.938
 N1   C4 #8      C3    10    3    1    0     109.189    112.735     -3.546      0.278      0.984

     TOTAL ANGLE STRAIN ENERGY =     2.1820


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 I1   N1 #4      C1    14   10    3    0     123.929     -0.233      0.031     -0.009      0.500
 C1   N1 #4      I1     3   10   14    0     123.929     -0.233      0.002      0.000      0.300
 I1   N1 #4      C4    14   10    3    0     123.929     -0.233      0.031     -0.009      0.500
 C4   N1 #4      I1     3   10   14    0     123.929     -0.233      0.002      0.000      0.300
 C1   N1 #4      C4     3   10    3    0     112.142     -8.132      0.002      0.009     -0.219
 C4   N1 #4      C1     3   10    3    0     112.142     -8.132      0.002      0.009     -0.219
 O1   C1 #5      N1     7    3   10    0     127.817      0.665      0.002      0.002      0.771
 N1   C1 #5      O1    10    3    7    0     127.817      0.665      0.002      0.001      0.353
 O1   C1 #5      C2     7    3    1    0     122.994     -1.416      0.002     -0.005      0.856
 C2   C1 #5      O1     1    3    7    0     122.994     -1.416      0.007     -0.004      0.154
 N1   C1 #5      C2    10    3    1    0     109.189     -3.546      0.002     -0.013      0.732
 C2   C1 #5      N1     1    3   10    0     109.189     -3.546      0.007     -0.013      0.223
 C1   C2 #6      C3     3    1    1    0     104.740     -2.777      0.007     -0.004      0.092
 C3   C2 #6      C1     1    1    3    0     104.740     -2.777      0.004     -0.007      0.211
 C1   C2 #6      H1     3    1    5    0     109.824      1.439      0.007      0.004      0.157
 H1   C2 #6      C1     5    1    3    0     109.824      1.439      0.001      0.000      0.115
 C1   C2 #6      H2     3    1    5    0     109.825      1.440      0.007      0.004      0.157
 H2   C2 #6      C1     5    1    3    0     109.825      1.440      0.001      0.000      0.115
 C3   C2 #6      H1     1    1    5    0     111.416      0.867      0.004      0.002      0.227
 H1   C2 #6      C3     5    1    1    0     111.416      0.867      0.001      0.000      0.070
 C3   C2 #6      H2     1    1    5    0     111.416      0.867      0.004      0.002      0.227
 H2   C2 #6      C3     5    1    1    0     111.416      0.867      0.001      0.000      0.070
 H1   C2 #6      H2     5    1    5    0     109.522      0.686      0.001      0.000      0.115
 H2   C2 #6      H1     5    1    5    0     109.522      0.686      0.001      0.000      0.115
 C2   C3 #7      C4     1    1    3    0     104.740     -2.777      0.004     -0.007      0.211
 C4   C3 #7      C2     3    1    1    0     104.740     -2.777      0.007     -0.004      0.092
 C2   C3 #7      H3     1    1    5    0     111.416      0.867      0.004      0.002      0.227
 H3   C3 #7      C2     5    1    1    0     111.416      0.867      0.001      0.000      0.070
 C2   C3 #7      H4     1    1    5    0     111.417      0.868      0.004      0.002      0.227
 H4   C3 #7      C2     5    1    1    0     111.417      0.868      0.001      0.000      0.070
 C4   C3 #7      H3     3    1    5    0     109.825      1.440      0.007      0.004      0.157
 H3   C3 #7      C4     5    1    3    0     109.825      1.440      0.001      0.000      0.115
 C4   C3 #7      H4     3    1    5    0     109.824      1.439      0.007      0.004      0.157
 H4   C3 #7      C4     5    1    3    0     109.824      1.439      0.001      0.000      0.115
 H3   C3 #7      H4     5    1    5    0     109.521      0.685      0.001      0.000      0.115
 H4   C3 #7      H3     5    1    5    0     109.521      0.685      0.001      0.000      0.115
 O2   C4 #8      N1     7    3   10    0     127.817      0.665      0.002      0.002      0.771
 N1   C4 #8      O2    10    3    7    0     127.817      0.665      0.002      0.001      0.353
 O2   C4 #8      C3     7    3    1    0     122.994     -1.416      0.002     -0.005      0.856
 C3   C4 #8      O2     1    3    7    0     122.994     -1.416      0.007     -0.004      0.154
 N1   C4 #8      C3    10    3    1    0     109.189     -3.546      0.002     -0.013      0.732
 C3   C4 #8      N1     1    3   10    0     109.189     -3.546      0.007     -0.013      0.223

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0593


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 I1   N1   C1   C4 #8         14 10  3  3         0.000       0.000     -0.020
 I1   N1   C4   C1 #5         14 10  3  3         0.000       0.000     -0.020
 C1   N1   C4   I1 #1          3 10  3 14         0.000       0.000     -0.020
 O1   C1   N1   C2 #6          7  3 10  1         0.000       0.000      0.129
 O1   C1   C2   N1 #4          7  3  1 10         0.000       0.000      0.129
 N1   C1   C2   O1 #2         10  3  1  7         0.000       0.000      0.129
 O2   C4   N1   C3 #7          7  3 10  1         0.000       0.000      0.129
 O2   C4   C3   N1 #4          7  3  1 10         0.000       0.000      0.129
 N1   C4   C3   O2 #3         10  3  1  7         0.000       0.000      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 I1   N1 #4      C1 #5      O1       14  10   3   7     0       0.001     0.000   0.000   6.000   0.000
 I1   N1 #4      C1 #5      C2       14  10   3   1     0    -180.000     0.000   0.000   6.000   0.000
 I1   N1 #4      C4 #8      O2       14  10   3   7     0      -0.001     0.000   0.000   6.000   0.000
 I1   N1 #4      C4 #8      C3       14  10   3   1     0     180.000     0.000   0.000   6.000   0.000
 O1   C1 #5      N1 #4      C4        7   3  10   3     0     180.000     0.000   0.776  -0.585  -0.145
 O1   C1 #5      C2 #6      C3        7   3   1   1     0     180.000     0.000   0.825   0.139   0.325
 O1   C1 #5      C2 #6      H1        7   3   1   5     0     -60.251    -0.568   0.659  -1.407   0.308
 O1   C1 #5      C2 #6      H2        7   3   1   5     0      60.251    -0.568   0.659  -1.407   0.308
 O2   C4 #8      N1 #4      C1        7   3  10   3     0     180.000     0.000   0.776  -0.585  -0.145
 O2   C4 #8      C3 #7      C2        7   3   1   1     0    -179.999     0.000   0.825   0.139   0.325
 O2   C4 #8      C3 #7      H3        7   3   1   5     0     -60.250    -0.568   0.659  -1.407   0.308
 O2   C4 #8      C3 #7      H4        7   3   1   5     0      60.251    -0.568   0.659  -1.407   0.308
 N1   C1 #5      C2 #6      C3       10   3   1   1     5       0.000     0.000   0.000   0.000   0.000
 N1   C1 #5      C2 #6      H1       10   3   1   5     0     119.749     0.506  -0.412   0.693   0.087
 N1   C1 #5      C2 #6      H2       10   3   1   5     0    -119.748     0.506  -0.412   0.693   0.087
 N1   C4 #8      C3 #7      C2       10   3   1   1     5       0.000     0.000   0.000   0.000   0.000
 N1   C4 #8      C3 #7      H3       10   3   1   5     0     119.749     0.506  -0.412   0.693   0.087
 N1   C4 #8      C3 #7      H4       10   3   1   5     0    -119.750     0.506  -0.412   0.693   0.087
 C1   N1 #4      C4 #8      C3        3  10   3   1     5       0.001     0.000   0.000   6.000   0.000
 C1   C2 #6      C3 #7      C4        3   1   1   3     5       0.000     1.700   0.200  -0.800   1.500
 C1   C2 #6      C3 #7      H3        3   1   1   5     0    -118.678    -0.022  -0.256   0.058   0.000
 C1   C2 #6      C3 #7      H4        3   1   1   5     0     118.678    -0.022  -0.256   0.058   0.000
 C2   C1 #5      N1 #4      C4        1   3  10   3     5      -0.001     0.000   0.000   6.000   0.000
 C4   C3 #7      C2 #6      H1        3   1   1   5     0    -118.678    -0.022  -0.256   0.058   0.000
 C4   C3 #7      C2 #6      H2        3   1   1   5     0     118.678    -0.022  -0.256   0.058   0.000
 H1   C2 #6      C3 #7      H3        5   1   1   5     0     122.644    -0.605   0.284  -1.386   0.314
 H1   C2 #6      C3 #7      H4        5   1   1   5     0       0.000     0.598   0.284  -1.386   0.314
 H2   C2 #6      C3 #7      H3        5   1   1   5     0       0.000     0.598   0.284  -1.386   0.314
 H2   C2 #6      C3 #7      H4        5   1   1   5     0    -122.644    -0.605   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.3508


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -27.716     2.671     9.875    -7.204   -30.387     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      I1 #1       3.354    1.219    2.592   -1.373   -1.501  4.297  0.138 
 O2 #3      I1 #1       3.354    1.219    2.592   -1.373   -1.501  4.297  0.138 
 C1 #5      O2 #3       3.458   -0.035    0.197   -0.233  -23.023  3.776  0.066 
 C2 #6      I1 #1       4.341   -0.166    0.202   -0.369    0.125  4.407  0.167 
 C2 #6      O2 #3       3.563   -0.059    0.126   -0.185   -2.397  3.747  0.067 
 C3 #7      I1 #1       4.341   -0.166    0.202   -0.369    0.125  4.407  0.167 
 C3 #7      O1 #2       3.563   -0.059    0.126   -0.185   -2.397  3.747  0.067 
 C4 #8      O1 #2       3.458   -0.035    0.197   -0.233  -23.023  3.776  0.066 
 H1 #9      O1 #2       2.738    0.092    0.326   -0.234    0.000  3.280  0.036 
 H1 #9      N1 #4       3.073    0.028    0.184   -0.156    0.000  3.563  0.030 
 H1 #9      C4 #8       3.133    0.026    0.170   -0.144    0.000  3.633  0.027 
 H2 #10     O1 #2       2.738    0.092    0.326   -0.234    0.000  3.280  0.036 
 H2 #10     N1 #4       3.073    0.028    0.184   -0.156    0.000  3.563  0.030 
 H2 #10     C4 #8       3.133    0.026    0.170   -0.144    0.000  3.633  0.027 
 H3 #11     O2 #3       2.738    0.092    0.326   -0.234    0.000  3.280  0.036 
 H3 #11     N1 #4       3.073    0.028    0.184   -0.156    0.000  3.563  0.030 
 H3 #11     C1 #5       3.133    0.026    0.170   -0.144    0.000  3.633  0.027 
 H3 #11     H1 #9       2.922   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H3 #11     H2 #10      2.311    0.200    0.419   -0.219    0.000  2.970  0.022 
 H4 #12     O2 #3       2.738    0.092    0.326   -0.234    0.000  3.280  0.036 
 H4 #12     N1 #4       3.073    0.028    0.184   -0.156    0.000  3.563  0.030 
 H4 #12     C1 #5       3.133    0.026    0.170   -0.144    0.000  3.633  0.027 
 H4 #12     H1 #9       2.311    0.200    0.419   -0.219    0.000  2.970  0.022 
 H4 #12     H2 #10      2.922   -0.021    0.027   -0.048    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: AR14A

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    C2 #2        63    N3 #3        66    C4 #4        64
 C5 #5        63    H6 #6         5    H7 #7         5    H8 #8         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   C2 #2       C5A    N3 #3       N5B    C4 #4       C5B 
 C5 #5       C5A    H6 #6       HC     H7 #7       HC     H8 #8       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    C2 #2      0.328    N3 #3     -0.565    C4 #4      0.077
 C5 #5     -0.010    H6 #6      0.150    H7 #7      0.150    H8 #8      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      5.70457
 
 Bond Stretching          0.01902
 Angle Bending            0.98494
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.01412
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        1.04352
     vdW Attraction      -0.87055
     Net vdW              0.17297
 Electrostatic            4.54176
 
     RMS gradient =  2.23E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #2         59   63     0      1.362    1.360    0.002     0.001     5.787
 O1 #1      C5 #5         59   63     0      1.363    1.360    0.003     0.003     5.787
 C2 #2      N3 #3         63   66     0      1.314    1.313    0.001     0.001     8.326
 C2 #2      H6 #6         63    5     0      1.081    1.080    0.001     0.000     5.531
 N3 #3      C4 #4         66   64     0      1.372    1.369    0.003     0.003     4.456
 C4 #4      C5 #5         64   63     0      1.372    1.377   -0.005     0.011     7.118
 C4 #4      H7 #7         64    5     0      1.081    1.080    0.001     0.000     5.506
 C5 #5      H8 #8         63    5     0      1.080    1.080    0.000     0.000     5.531

      TOTAL BOND STRAIN ENERGY =     0.0190


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C5    63   59   63    0     103.704    106.313     -2.609      0.193      1.273
 O1   C2 #2      N3    59   63   66    0     115.095    115.592     -0.497      0.006      1.181
 O1   C2 #2      H6    59   63    5    0     116.646    114.076      2.570      0.111      0.784
 N3   C2 #2      H6    66   63    5    0     128.260    125.134      3.126      0.135      0.643
 C2   N3 #3      C4    63   66   64    0     103.395    103.779     -0.384      0.004      1.206
 N3   C4 #4      C5    66   64   63    0     109.858    111.621     -1.763      0.072      1.038
 N3   C4 #4      H7    66   64    5    0     121.848    120.478      1.370      0.029      0.699
 C5   C4 #4      H7    63   64    5    0     128.293    126.170      2.123      0.049      0.501
 O1   C5 #5      C4    59   63   64    0     107.948    110.108     -2.160      0.107      1.035
 O1   C5 #5      H8    59   63    5    0     116.686    114.076      2.610      0.115      0.784
 C4   C5 #5      H8    64   63    5    0     135.366    131.721      3.645      0.164      0.577

     TOTAL ANGLE STRAIN ENERGY =     0.9849


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   O1 #1      C5    63   59   63    0     103.704     -2.609      0.002     -0.006      0.497
 C5   O1 #1      C2    63   59   63    0     103.704     -2.609      0.003     -0.008      0.497
 O1   C2 #2      N3    59   63   66    0     115.095     -0.497      0.002     -0.002      0.775
 N3   C2 #2      O1    66   63   59    0     115.095     -0.497      0.001      0.000      0.300
 O1   C2 #2      H6    59   63    5    0     116.646      2.570      0.002      0.007      0.588
 H6   C2 #2      O1     5   63   59    0     116.646      2.570      0.001      0.000      0.067
 N3   C2 #2      H6    66   63    5    0     128.260      3.126      0.001      0.004      0.464
 H6   C2 #2      N3     5   63   66    0     128.260      3.126      0.001      0.001      0.110
 C2   N3 #3      C4    63   66   64    0     103.395     -0.384      0.001      0.000      0.213
 C4   N3 #3      C2    64   66   63    0     103.395     -0.384      0.003      0.000     -0.173
 N3   C4 #4      C5    66   64   63    0     109.858     -1.763      0.003     -0.001      0.078
 C5   C4 #4      N3    63   64   66    0     109.858     -1.763     -0.005      0.003      0.171
 N3   C4 #4      H7    66   64    5    0     121.848      1.370      0.003      0.004      0.452
 H7   C4 #4      N3     5   64   66    0     121.848      1.370      0.001      0.000      0.113
 C5   C4 #4      H7    63   64    5    0     128.293      2.123     -0.005     -0.008      0.345
 H7   C4 #4      C5     5   64   63    0     128.293      2.123      0.001      0.000      0.086
 O1   C5 #5      C4    59   63   64    0     107.948     -2.160      0.003     -0.012      0.852
 C4   C5 #5      O1    64   63   59    0     107.948     -2.160     -0.005      0.008      0.332
 O1   C5 #5      H8    59   63    5    0     116.686      2.610      0.003      0.010      0.588
 H8   C5 #5      O1     5   63   59    0     116.686      2.610      0.000      0.000      0.067
 C4   C5 #5      H8    64   63    5    0     135.366      3.645     -0.005     -0.016      0.370
 H8   C5 #5      C4     5   63   64    0     135.366      3.645      0.000      0.000      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0141


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   N3   H6 #6         59 63 66  5         0.000       0.000      0.085
 O1   C2   H6   N3 #3         59 63  5 66         0.000       0.000      0.085
 N3   C2   H6   O1 #1         66 63  5 59         0.000       0.000      0.085
 N3   C4   C5   H7 #7         66 64 63  5         0.000       0.000      0.043
 N3   C4   H7   C5 #5         66 64  5 63         0.000       0.000      0.043
 C5   C4   H7   N3 #3         63 64  5 66         0.000       0.000      0.043
 O1   C5   C4   H8 #8         59 63 64  5         0.000       0.000      0.033
 O1   C5   H8   C4 #4         59 63  5 64         0.000       0.000      0.033
 C4   C5   H8   O1 #1         64 63  5 59         0.000       0.000      0.033

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #2      N3 #3      C4       59  63  66  64     0       0.000     0.000   0.000   7.000   0.000
 O1   C5 #5      C4 #4      N3       59  63  64  66     0       0.000     0.000   0.000   7.000   0.000
 O1   C5 #5      C4 #4      H7       59  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 C2   O1 #1      C5 #5      C4       63  59  63  64     0       0.000     0.000   0.000   7.000   0.000
 C2   O1 #1      C5 #5      H8       63  59  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C2   N3 #3      C4 #4      C5       63  66  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   N3 #3      C4 #4      H7       63  66  64   5     0    -180.000     0.000   0.000   7.000   0.000
 N3   C2 #2      O1 #1      C5       66  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      H8       66  64  63   5     0     180.000     0.000   0.000   7.000   0.000
 C4   N3 #3      C2 #2      H6       64  66  63   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   O1 #1      C2 #2      H6       63  59  63   5     0    -180.000     0.000   0.000   7.000   0.000
 H7   C4 #4      C5 #5      H8        5  64  63   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     4.715     0.173     1.044    -0.871     4.542     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H6 #6      C4 #4       3.172    0.060    0.217   -0.157    0.895  3.793  0.025 
 H6 #6      C5 #5       3.154    0.068    0.231   -0.163   -0.117  3.793  0.025 
 H7 #7      O1 #1       3.265   -0.036    0.038   -0.075   -3.155  3.280  0.036 
 H7 #7      C2 #2       3.142    0.074    0.241   -0.167    3.840  3.793  0.025 
 H8 #8      C2 #2       3.153    0.069    0.232   -0.163    3.827  3.793  0.025 
 H8 #8      N3 #3       3.315   -0.033    0.041   -0.074   -6.275  3.368  0.034 
 H8 #8      H7 #7       2.812   -0.019    0.043   -0.062    1.958  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CA04A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C2 #2         3    C3 #3         3    O4 #4         7
 O5 #5         6    H6 #6        24    H7 #7         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   C2 #2       C=OR   C3 #3       COO    O4 #4       O=CO
 O5 #5       OC=O   H6 #6       HOCO   H7 #7       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C2 #2      0.510    C3 #3      0.720    O4 #4     -0.570
 O5 #5     -0.650    H6 #6      0.500    H7 #7      0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    H6 #6      0.000    H7 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     21.28839
 
 Bond Stretching          0.63672
 Angle Bending            4.24386
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.42186
 Bond Torsion
     Rotatable Bonds      0.37900
     Ring Bonds           0.00000
     Total Torsion        0.37900
 Nonbonded
     vdW Repulsion        2.20196
     vdW Attraction      -1.44255
     Net vdW              0.75942
 Electrostatic           15.69126
 
     RMS gradient =  3.02E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C2 #2          7    3     0      1.220    1.222   -0.002     0.003    12.950
 C2 #2      C3 #3          3    3     1      1.526    1.489    0.037     0.401     4.418
 C2 #2      H7 #7          3    5     0      1.101    1.101    0.000     0.000     4.650
 C3 #3      O4 #4          3    7     0      1.216    1.222   -0.006     0.036    12.950
 C3 #3      O5 #5          3    6     0      1.334    1.355   -0.021     0.192     5.801
 O5 #5      H6 #6          6   24     0      0.978    0.981   -0.003     0.004     7.403

      TOTAL BOND STRAIN ENERGY =     0.6367


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C2 #2      C3     7    3    3    1     123.157    117.024      6.133      0.725      0.919
 O1   C2 #2      H7     7    3    5    0     123.547    123.439      0.108      0.000      0.670
 C3   C2 #2      H7     3    3    5    1     113.296    113.762     -0.466      0.004      0.943
 C2   C3 #3      O4     3    3    7    1     122.545    117.024      5.521      0.590      0.919
 C2   C3 #3      O5     3    3    6    1     114.214    103.030     11.184      2.364      0.935
 O4   C3 #3      O5     7    3    6    0     123.241    124.425     -1.184      0.036      1.155
 C3   O5 #5      H6     3    6   24    0     105.680    111.948     -6.268      0.524      0.583

     TOTAL ANGLE STRAIN ENERGY =     4.2439


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C2 #2      C3     7    3    3    1     123.157      6.133     -0.002     -0.026      0.866
 C3   C2 #2      O1     3    3    7    1     123.157      6.133      0.037     -0.053     -0.093
 O1   C2 #2      H7     7    3    5    0     123.547      0.108     -0.002      0.000      0.805
 H7   C2 #2      O1     5    3    7    0     123.547      0.108      0.000      0.000      0.032
 C3   C2 #2      H7     3    3    5    1     113.296     -0.466      0.037     -0.011      0.251
 H7   C2 #2      C3     5    3    3    1     113.296     -0.466      0.000      0.000      0.133
 C2   C3 #3      O4     3    3    7    1     122.545      5.521      0.037     -0.047     -0.093
 O4   C3 #3      C2     7    3    3    1     122.545      5.521     -0.006     -0.075      0.866
 C2   C3 #3      O5     3    3    6    1     114.214     11.184      0.037      0.068      0.066
 O5   C3 #3      C2     6    3    3    1     114.214     11.184     -0.021     -0.394      0.668
 O4   C3 #3      O5     7    3    6    0     123.241     -1.184     -0.006      0.011      0.578
 O5   C3 #3      O4     6    3    7    0     123.241     -1.184     -0.021      0.031      0.494
 C3   O5 #5      H6     3    6   24    0     105.680     -6.268     -0.021      0.071      0.215
 H6   O5 #5      C3    24    6    3    0     105.680     -6.268     -0.003      0.003      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4219


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C2   C3   H7 #7          7  3  3  5         0.000       0.000      0.113
 O1   C2   H7   C3 #3          7  3  5  3         0.000       0.000      0.113
 C3   C2   H7   O1 #1          3  3  5  7         0.000       0.000      0.113
 C2   C3   O4   O5 #5          3  3  7  6         0.000       0.000      0.127
 C2   C3   O5   O4 #4          3  3  6  7         0.000       0.000      0.127
 O4   C3   O5   C2 #2          7  3  6  3         0.000       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C2 #2      C3 #3      O4        7   3   3   7     1    -180.000     0.000  -0.260   1.084   0.193
 O1   C2 #2      C3 #3      O5        7   3   3   6     1       0.000    -0.813  -0.495   0.793  -0.318
 C2   C3 #3      O5 #5      H6        3   3   6  24     2     180.000     0.000   1.663   4.073   0.094
 O4   C3 #3      C2 #2      H7        7   3   3   5     1       0.000    -0.412   0.000   0.177  -0.412
 O4   C3 #3      O5 #5      H6        7   3   6  24     0       0.000     1.604   1.662   6.152  -0.058
 O5   C3 #3      C2 #2      H7        6   3   3   5     1     180.000     0.000   0.000   0.188   0.436

   TOTAL TORSION STRAIN ENERGY =     0.3790


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.830     0.759     2.202    -1.443    15.691     0.379

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O4 #4      O1 #1       3.506   -0.076    0.073   -0.149   22.754  3.493  0.076 
 O5 #5      O1 #1       2.747    0.694    1.463   -0.768   32.988  3.526  0.076 
 H6 #6      C2 #2       3.224   -0.032    0.044   -0.076   19.400  3.299  0.033 
 H6 #6      O4 #4       2.266   -0.013    0.049   -0.062  -30.647  2.443  0.019 
 H7 #7      O4 #4       2.615    0.228    0.542   -0.314   -3.196  3.280  0.036 
 H7 #7      O5 #5       3.355   -0.035    0.031   -0.067   -2.853  3.325  0.035 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CE05A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    O3 #3         6    C4 #4         3
 O5 #5         7    H6 #6         5    H7 #7         5    H8 #8         5
 H9 #9         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    O3 #3       OC=O   C4 #4       COO 
 O5 #5       O=CO   H6 #6       HC     H7 #7       HC     H8 #8       HC  
 H9 #9       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.300    C2 #2     -0.073    O3 #3     -0.227    C4 #4      0.660
 O5 #5     -0.570    H6 #6      0.150    H7 #7      0.150    H8 #8      0.150
 H9 #9      0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    O3 #3      0.000    C4 #4      0.000
 O5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.67142
 
 Bond Stretching          0.23323
 Angle Bending            4.87965
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.04795
 Bond Torsion
     Rotatable Bonds      1.76000
     Ring Bonds           0.00000
     Total Torsion        1.76000
 Nonbonded
     vdW Repulsion        8.30027
     vdW Attraction      -3.69232
     Net vdW              4.60795
 Electrostatic            4.14264
 
     RMS gradient =  2.08E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.334    1.333    0.001     0.001     9.505
 C1 #1      H6 #6          2    5     0      1.085    1.083    0.002     0.001     5.170
 C1 #1      H7 #7          2    5     0      1.085    1.083    0.002     0.001     5.170
 C2 #2      O3 #3          2    6     0      1.394    1.373    0.021     0.173     5.520
 C2 #2      H8 #8          2    5     0      1.083    1.083    0.000     0.000     5.170
 O3 #3      C4 #4          6    3     0      1.367    1.355    0.012     0.056     5.801
 C4 #4      O5 #5          3    7     0      1.222    1.222    0.000     0.000    12.950
 C4 #4      H9 #9          3    5     0      1.102    1.101    0.001     0.000     4.650

      TOTAL BOND STRAIN ENERGY =     0.2332


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H6     2    2    5    0     120.746    121.004     -0.258      0.001      0.535
 C2   C1 #1      H7     2    2    5    0     121.184    121.004      0.180      0.000      0.535
 H6   C1 #1      H7     5    2    5    0     118.070    119.523     -1.453      0.017      0.365
 C1   C2 #2      O3     2    2    6    0     121.373    121.267      0.106      0.000      1.117
 C1   C2 #2      H8     2    2    5    0     123.070    121.004      2.066      0.049      0.535
 O3   C2 #2      H8     6    2    5    0     115.558    108.757      6.801      0.569      0.589
 C2   O3 #3      C4     2    6    3    0     115.765     98.438     17.327      3.882      0.671
 O3   C4 #4      O5     6    3    7    0     128.233    124.425      3.808      0.357      1.155
 O3   C4 #4      H9     6    3    5    0     107.966    108.253     -0.287      0.001      0.819
 O5   C4 #4      H9     7    3    5    0     123.800    123.439      0.361      0.002      0.670

     TOTAL ANGLE STRAIN ENERGY =     4.8796


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H6     2    2    5    0     120.746     -0.258      0.001      0.000      0.207
 H6   C1 #1      C2     5    2    2    0     120.746     -0.258      0.002      0.000      0.157
 C2   C1 #1      H7     2    2    5    0     121.184      0.180      0.001      0.000      0.207
 H7   C1 #1      C2     5    2    2    0     121.184      0.180      0.002      0.000      0.157
 H6   C1 #1      H7     5    2    5    0     118.070     -1.453      0.002     -0.001      0.140
 H7   C1 #1      H6     5    2    5    0     118.070     -1.453      0.002     -0.001      0.140
 C1   C2 #2      O3     2    2    6    0     121.373      0.106      0.001      0.000      0.118
 O3   C2 #2      C1     6    2    2    0     121.373      0.106      0.021      0.003      0.576
 C1   C2 #2      H8     2    2    5    0     123.070      2.066      0.001      0.001      0.207
 H8   C2 #2      C1     5    2    2    0     123.070      2.066      0.000      0.000      0.157
 O3   C2 #2      H8     6    2    5    0     115.558      6.801      0.021      0.183      0.502
 H8   C2 #2      O3     5    2    6    0     115.558      6.801      0.000      0.000      0.213
 C2   O3 #3      C4     2    6    3    0     115.765     17.327      0.021     -0.212     -0.228
 C4   O3 #3      C2     3    6    2    0     115.765     17.327      0.012      0.027      0.052
 O3   C4 #4      O5     6    3    7    0     128.233      3.808      0.012      0.056      0.494
 O5   C4 #4      O3     7    3    6    0     128.233      3.808      0.000     -0.002      0.578
 O3   C4 #4      H9     6    3    5    0     107.966     -0.287      0.012     -0.006      0.734
 H9   C4 #4      O3     5    3    6    0     107.966     -0.287      0.001      0.000      0.174
 O5   C4 #4      H9     7    3    5    0     123.800      0.361      0.000      0.000      0.805
 H9   C4 #4      O5     5    3    7    0     123.800      0.361      0.001      0.000      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0480


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   H6   H7 #7          2  2  5  5         0.000       0.000      0.006
 C2   C1   H7   H6 #6          2  2  5  5         0.000       0.000      0.006
 H6   C1   H7   C2 #2          5  2  5  2         0.000       0.000      0.006
 C1   C2   O3   H8 #8          2  2  6  5         0.000       0.000      0.027
 C1   C2   H8   O3 #3          2  2  5  6         0.000       0.000      0.027
 O3   C2   H8   C1 #1          6  2  5  2         0.000       0.000      0.027
 O3   C4   O5   H9 #9          6  3  7  5         0.000       0.000      0.119
 O3   C4   H9   O5 #5          6  3  5  7         0.000       0.000      0.119
 O5   C4   H9   O3 #3          7  3  5  6         0.000       0.000      0.119

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      O3 #3      C4        2   2   6   3     0    -180.000     0.000  -1.712   2.596  -0.330
 C2   O3 #3      C4 #4      O5        2   6   3   7     0       0.000    -0.319  -0.168   6.572  -0.151
 C2   O3 #3      C4 #4      H9        2   6   3   5     0    -180.000     0.000   0.159   6.586   0.216
 O3   C2 #2      C1 #1      H6        6   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 O3   C2 #2      C1 #1      H7        6   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 C4   O3 #3      C2 #2      H8        3   6   2   5     0       0.000     2.079   1.719   2.628   0.360
 H6   C1 #1      C2 #2      H8        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H7   C1 #1      C2 #2      H8        5   2   2   5     0    -180.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.7600


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    10.511     4.608     8.300    -3.692     4.143     1.760

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.580    0.031    0.352   -0.321  -13.585  4.095  0.067 
 O5 #5      C1 #1       4.079   -0.057    0.036   -0.093   13.752  3.916  0.061 
 O5 #5      C2 #2       2.745    2.121    3.328   -1.207    3.723  3.916  0.061 
 H6 #6      O3 #3       3.368   -0.035    0.030   -0.065   -2.478  3.325  0.035 
 H7 #7      O3 #3       2.635    0.246    0.565   -0.319   -3.154  3.325  0.035 
 H8 #8      C4 #4       2.469    1.324    1.987   -0.663    9.789  3.633  0.027 
 H8 #8      O5 #5       2.348    0.996    1.623   -0.627  -11.839  3.280  0.036 
 H8 #8      H6 #6       2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H8 #8      H7 #7       3.091   -0.020    0.013   -0.033    1.784  2.970  0.022 
 H9 #9      C2 #2       3.264    0.025    0.156   -0.131   -0.330  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CO01A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    O2 #2         7    H3 #3         5    H4 #4         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=OR   O2 #2       O=CR   H3 #3       HC     H4 #4       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.450    O2 #2     -0.570    H3 #3      0.060    H4 #4      0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.05416
 
 Bond Stretching          0.00673
 Angle Bending            0.06087
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.01344
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  2.88E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O2 #2          3    7     0      1.225    1.222    0.003     0.006    12.950
 C1 #1      H3 #3          3    5     0      1.102    1.101    0.001     0.000     4.650
 C1 #1      H4 #4          3    5     0      1.102    1.101    0.001     0.000     4.650

      TOTAL BOND STRAIN ENERGY =     0.0067


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   C1 #1      H3     7    3    5    0     122.236    123.439     -1.203      0.021      0.670
 O2   C1 #1      H4     7    3    5    0     122.236    123.439     -1.203      0.021      0.670
 H3   C1 #1      H4     5    3    5    0     115.529    116.699     -1.170      0.018      0.594

     TOTAL ANGLE STRAIN ENERGY =     0.0609


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   C1 #1      H3     7    3    5    0     122.236     -1.203      0.003     -0.006      0.805
 H3   C1 #1      O2     5    3    7    0     122.236     -1.203      0.001      0.000      0.032
 O2   C1 #1      H4     7    3    5    0     122.236     -1.203      0.003     -0.006      0.805
 H4   C1 #1      O2     5    3    7    0     122.236     -1.203      0.001      0.000      0.032
 H3   C1 #1      H4     5    3    5    0     115.529     -1.170      0.001      0.000      0.126
 H4   C1 #1      H3     5    3    5    0     115.529     -1.170      0.001      0.000      0.126

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0134


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O2   C1   H3   H4 #4          7  3  5  5         0.000       0.000      0.103
 O2   C1   H4   H3 #3          7  3  5  5         0.000       0.000      0.103
 H3   C1   H4   O2 #2          5  3  5  7         0.000       0.000      0.103

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CO08A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         1    C3 #3         3    O4 #4         7
 H5 #5         5    C4 #6         2    H8 #7         5    H9 #8         5
 H10 #9        5    H2 #10        5    H3 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       CR     C3 #3       C=OR   O4 #4       O=CR
 H5 #5       HC     C4 #6       C=C    H8 #7       HC     H9 #8       HC  
 H10 #9      HC     H2 #10      HC     H3 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.288    C2 #2      0.199    C3 #3      0.449    O4 #4     -0.570
 H5 #5      0.150    C4 #6     -0.300    H8 #7      0.000    H9 #8      0.000
 H10 #9     0.060    H2 #10     0.150    H3 #11     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O4 #4      0.000
 H5 #5      0.000    C4 #6      0.000    H8 #7      0.000    H9 #8      0.000
 H10 #9     0.000    H2 #10     0.000    H3 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.31754
 
 Bond Stretching          0.36190
 Angle Bending            1.50301
 Out-of-Plane Bending     0.04242
 Stretch-Bend            -0.03932
 Bond Torsion
     Rotatable Bonds     -3.80437
     Ring Bonds           0.00000
     Total Torsion       -3.80437
 Nonbonded
     vdW Repulsion        6.98571
     vdW Attraction      -4.05149
     Net vdW              2.93422
 Electrostatic           21.31967
 
     RMS gradient =  2.23E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    1     0      1.499    1.482    0.017     0.090     4.539
 C1 #1      H5 #5          2    5     0      1.089    1.083    0.006     0.015     5.170
 C1 #1      C4 #6          2    2     0      1.339    1.333    0.006     0.028     9.505
 C2 #2      C3 #3          1    3     0      1.518    1.492    0.026     0.190     4.190
 C2 #2      H8 #7          1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #2      H9 #8          1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #3      O4 #4          3    7     0      1.227    1.222    0.005     0.026    12.950
 C3 #3      H10 #9         3    5     0      1.104    1.101    0.003     0.003     4.650
 C4 #6      H2 #10         2    5     0      1.086    1.083    0.003     0.004     5.170
 C4 #6      H3 #11         2    5     0      1.085    1.083    0.002     0.002     5.170

      TOTAL BOND STRAIN ENERGY =     0.3619


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H5     1    2    5    0     116.660    120.108     -3.448      0.119      0.446
 C2   C1 #1      C4     1    2    2    0     124.421    122.141      2.280      0.075      0.672
 H5   C1 #1      C4     5    2    2    0     118.915    121.004     -2.089      0.052      0.535
 C1   C2 #2      C3     2    1    3    0     112.498    104.829      7.669      0.814      0.667
 C1   C2 #2      H8     2    1    5    0     111.048    110.292      0.756      0.008      0.632
 C1   C2 #2      H9     2    1    5    0     109.998    110.292     -0.294      0.001      0.632
 C3   C2 #2      H8     3    1    5    0     107.301    108.385     -1.084      0.017      0.650
 C3   C2 #2      H9     3    1    5    0     107.741    108.385     -0.644      0.006      0.650
 H8   C2 #2      H9     5    1    5    0     108.084    108.836     -0.752      0.006      0.516
 C2   C3 #3      O4     1    3    7    0     125.524    124.410      1.114      0.025      0.938
 C2   C3 #3      H10    1    3    5    0     114.446    117.280     -2.834      0.145      0.808
 O4   C3 #3      H10    7    3    5    0     119.977    123.439     -3.462      0.180      0.670
 C1   C4 #6      H2     2    2    5    0     120.518    121.004     -0.486      0.003      0.535
 C1   C4 #6      H3     2    2    5    0     122.095    121.004      1.091      0.014      0.535
 H2   C4 #6      H3     5    2    5    0     117.386    119.523     -2.137      0.037      0.365

     TOTAL ANGLE STRAIN ENERGY =     1.5030


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H5     1    2    5    0     116.660     -3.448      0.017     -0.031      0.215
 H5   C1 #1      C2     5    2    1    0     116.660     -3.448      0.006     -0.007      0.128
 C2   C1 #1      C4     1    2    2    0     124.421      2.280      0.017      0.020      0.203
 C4   C1 #1      C2     2    2    1    0     124.421      2.280      0.006      0.008      0.207
 H5   C1 #1      C4     5    2    2    0     118.915     -2.089      0.006     -0.005      0.157
 C4   C1 #1      H5     2    2    5    0     118.915     -2.089      0.006     -0.007      0.207
 C1   C2 #2      C3     2    1    3    0     112.498      7.669      0.017      0.067      0.206
 C3   C2 #2      C1     3    1    2    0     112.498      7.669      0.026      0.011      0.022
 C1   C2 #2      H8     2    1    5    0     111.048      0.756      0.017      0.007      0.234
 H8   C2 #2      C1     5    1    2    0     111.048      0.756      0.003      0.000      0.088
 C1   C2 #2      H9     2    1    5    0     109.998     -0.294      0.017     -0.003      0.234
 H9   C2 #2      C1     5    1    2    0     109.998     -0.294      0.002      0.000      0.088
 C3   C2 #2      H8     3    1    5    0     107.301     -1.084      0.026     -0.011      0.157
 H8   C2 #2      C3     5    1    3    0     107.301     -1.084      0.003     -0.001      0.115
 C3   C2 #2      H9     3    1    5    0     107.741     -0.644      0.026     -0.007      0.157
 H9   C2 #2      C3     5    1    3    0     107.741     -0.644      0.002      0.000      0.115
 H8   C2 #2      H9     5    1    5    0     108.084     -0.752      0.003     -0.001      0.115
 H9   C2 #2      H8     5    1    5    0     108.084     -0.752      0.002      0.000      0.115
 C2   C3 #3      O4     1    3    7    0     125.524      1.114      0.026      0.011      0.154
 O4   C3 #3      C2     7    3    1    0     125.524      1.114      0.005      0.013      0.856
 C2   C3 #3      H10    1    3    5    0     114.446     -2.834      0.026     -0.059      0.321
 H10  C3 #3      C2     5    3    1    0     114.446     -2.834      0.003     -0.004      0.183
 O4   C3 #3      H10    7    3    5    0     119.977     -3.462      0.005     -0.037      0.805
 H10  C3 #3      O4     5    3    7    0     119.977     -3.462      0.003     -0.001      0.032
 C1   C4 #6      H2     2    2    5    0     120.518     -0.486      0.006     -0.002      0.207
 H2   C4 #6      C1     5    2    2    0     120.518     -0.486      0.003     -0.001      0.157
 C1   C4 #6      H3     2    2    5    0     122.095      1.091      0.006      0.004      0.207
 H3   C4 #6      C1     5    2    2    0     122.095      1.091      0.002      0.001      0.157
 H2   C4 #6      H3     5    2    5    0     117.386     -2.137      0.003     -0.002      0.140
 H3   C4 #6      H2     5    2    5    0     117.386     -2.137      0.002     -0.002      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0393


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   H5   C4 #6          1  2  5  2        -0.628       0.000      0.013
 C2   C1   C4   H5 #5          1  2  2  5         0.681       0.000      0.013
 H5   C1   C4   C2 #2          5  2  2  1        -0.642       0.000      0.013
 C2   C3   O4   H10 #9         1  3  7  5        -2.421       0.016      0.122
 C2   C3   H10  O4 #4          1  3  5  7         2.164       0.013      0.122
 O4   C3   H10  C2 #2          7  3  5  1        -2.274       0.014      0.122
 C1   C4   H2   H3 #11         2  2  5  5        -0.288       0.000      0.006
 C1   C4   H3   H2 #10         2  2  5  5         0.293       0.000      0.006
 H2   C4   H3   C1 #1          5  2  5  2        -0.280       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0424


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      O4        2   1   3   7     0      13.642    -0.247  -0.758   0.112   0.563
 C1   C2 #2      C3 #3      H10       2   1   3   5     0    -169.017     0.034   0.663  -0.167   0.426
 C2   C1 #1      C4 #6      H2        1   2   2   5     0    -179.370     0.001   0.000  12.000   0.000
 C2   C1 #1      C4 #6      H3        1   2   2   5     0       0.290     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      H5        3   1   2   5     0     -55.900     0.065   0.082   0.000   0.123
 C3   C2 #2      C1 #1      C4        3   1   2   2     0     123.338    -0.890  -0.577  -0.482  -0.427
 O4   C3 #3      C2 #2      H8        7   3   1   5     0     136.065    -0.328   0.659  -1.407   0.308
 O4   C3 #3      C2 #2      H9        7   3   1   5     0    -107.767    -0.770   0.659  -1.407   0.308
 H5   C1 #1      C2 #2      H8        5   2   1   5     0    -176.184     0.000  -0.523  -0.228   0.208
 H5   C1 #1      C2 #2      H9        5   2   1   5     0      64.213    -0.558  -0.523  -0.228   0.208
 H5   C1 #1      C4 #6      H2        5   2   2   5     0      -0.148     0.000   0.000  12.000   0.000
 H5   C1 #1      C4 #6      H3        5   2   2   5     0     179.512     0.001   0.000  12.000   0.000
 C4   C1 #1      C2 #2      H8        2   2   1   5     0       3.054    -0.032   0.501  -0.410  -0.535
 C4   C1 #1      C2 #2      H9        2   2   1   5     0    -116.549    -0.720   0.501  -0.410  -0.535
 H8   C2 #2      C3 #3      H10       5   1   3   5     0     -46.594    -0.310  -0.822   0.501   1.008
 H9   C2 #2      C3 #3      H10       5   1   3   5     0      69.574    -0.052  -0.822   0.501   1.008

   TOTAL TORSION STRAIN ENERGY =    -3.8044


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    20.450     2.934     6.986    -4.051    21.320    -3.804

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O4 #4      C1 #1       2.845    1.413    2.375   -0.962   14.134  3.916  0.061 
 H5 #5      C3 #3       2.825    0.258    0.538   -0.280    5.834  3.633  0.027 
 H5 #5      O4 #4       2.769    0.069    0.287   -0.218  -10.072  3.280  0.036 
 C4 #6      C3 #3       3.597    0.022    0.333   -0.312   -9.199  4.095  0.067 
 C4 #6      O4 #4       3.934   -0.061    0.057   -0.118   14.252  3.916  0.061 
 H8 #7      O4 #4       3.183   -0.035    0.053   -0.088    0.000  3.280  0.036 
 H8 #7      H5 #5       3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H8 #7      C4 #6       2.651    0.882    1.378   -0.496    0.000  3.793  0.025 
 H9 #8      O4 #4       3.049   -0.026    0.091   -0.116    0.000  3.280  0.036 
 H9 #8      H5 #5       2.591    0.011    0.116   -0.105    0.000  2.970  0.022 
 H9 #8      C4 #6       3.196    0.049    0.199   -0.150    0.000  3.793  0.025 
 H10 #9     C1 #1       3.486   -0.014    0.071   -0.085   -1.218  3.793  0.025 
 H10 #9     H8 #7       2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H10 #9     H9 #8       2.587    0.013    0.118   -0.106    0.000  2.970  0.022 
 H2 #10     C2 #2       3.495   -0.027    0.041   -0.068    2.099  3.599  0.028 
 H2 #10     H5 #5       2.418    0.093    0.257   -0.164    2.271  2.970  0.022 
 H3 #11     C2 #2       2.782    0.288    0.587   -0.298    2.628  3.599  0.028 
 H3 #11     C3 #3       3.925   -0.023    0.010   -0.033    5.626  3.633  0.027 
 H3 #11     H5 #5       3.078   -0.021    0.014   -0.034    1.791  2.970  0.022 
 H3 #11     H8 #7       2.466    0.062    0.206   -0.144    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: HL08A

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 Cl1 #1       12    C3 #2        20    C2 #3        20    C4 #4        20
 C5 #5        20    H6 #6         5    H7 #7         5    H8 #8         5
 H9 #9         5    H10 #10       5    H11 #11       5    H12 #12       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 Cl1 #1      CL     C3 #2       CR4R   C2 #3       CR4R   C4 #4       CR4R
 C5 #5       CR4R   H6 #6       HC     H7 #7       HC     H8 #8       HC  
 H9 #9       HC     H10 #10     HC     H11 #11     HC     H12 #12     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 Cl1 #1    -0.290    C3 #2      0.290    C2 #3      0.000    C4 #4      0.000
 C5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000    H10 #10    0.000    H11 #11    0.000    H12 #12    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 Cl1 #1     0.000    C3 #2      0.000    C2 #3      0.000    C4 #4      0.000
 C5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000    H10 #10    0.000    H11 #11    0.000    H12 #12    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.72664
 
 Bond Stretching          0.62641
 Angle Bending            1.92869
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.65703
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           4.92178
     Total Torsion        4.92178
 Nonbonded
     vdW Repulsion        7.92038
     vdW Attraction      -5.01359
     Net vdW              2.90679
 Electrostatic            0.00000
 
     RMS gradient =  1.65E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 Cl1 #1     C3 #2         12   20     0      1.783    1.751    0.032     0.193     2.859
 C3 #2      C2 #3         20   20     0      1.548    1.526    0.022     0.126     3.663
 C3 #2      C4 #4         20   20     0      1.548    1.526    0.022     0.126     3.663
 C3 #2      H8 #8         20    5     0      1.098    1.093    0.005     0.009     4.852
 C2 #3      C5 #5         20   20     0      1.544    1.526    0.018     0.081     3.663
 C2 #3      H6 #6         20    5     0      1.097    1.093    0.004     0.004     4.852
 C2 #3      H7 #7         20    5     0      1.093    1.093    0.000     0.000     4.852
 C4 #4      C5 #5         20   20     0      1.544    1.526    0.018     0.081     3.663
 C4 #4      H9 #9         20    5     0      1.093    1.093    0.000     0.000     4.852
 C4 #4      H10 #10       20    5     0      1.097    1.093    0.004     0.004     4.852
 C5 #5      H11 #11       20    5     0      1.096    1.093    0.003     0.003     4.852
 C5 #5      H12 #12       20    5     0      1.093    1.093    0.000     0.000     4.852

      TOTAL BOND STRAIN ENERGY =     0.6264


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 Cl1  C3 #2      C2    12   20   20    0     118.797    118.108      0.689      0.009      0.866
 Cl1  C3 #2      C4    12   20   20    0     118.797    118.108      0.689      0.009      0.866
 Cl1  C3 #2      H8    12   20    5    0     107.207    114.117     -6.910      0.372      0.339
 C2   C3 #2      C4    20   20   20    4      86.693     90.294     -3.601      0.335      1.149
 C2   C3 #2      H8    20   20    5    0     112.205    113.940     -1.735      0.038      0.564
 C4   C3 #2      H8    20   20    5    0     112.204    113.940     -1.736      0.038      0.564
 C3   C2 #3      C5    20   20   20    4      86.998     90.294     -3.296      0.280      1.149
 C3   C2 #3      H6    20   20    5    0     114.495    113.940      0.555      0.004      0.564
 C3   C2 #3      H7    20   20    5    0     115.862    113.940      1.922      0.045      0.564
 C5   C2 #3      H6    20   20    5    0     113.336    113.940     -0.604      0.005      0.564
 C5   C2 #3      H7    20   20    5    0     115.888    113.940      1.948      0.046      0.564
 H6   C2 #3      H7     5   20    5    0     109.034    109.107     -0.073      0.000      0.439
 C3   C4 #4      C5    20   20   20    4      86.999     90.294     -3.295      0.280      1.149
 C3   C4 #4      H9    20   20    5    0     115.862    113.940      1.922      0.045      0.564
 C3   C4 #4      H10   20   20    5    0     114.495    113.940      0.555      0.004      0.564
 C5   C4 #4      H9    20   20    5    0     115.888    113.940      1.948      0.046      0.564
 C5   C4 #4      H10   20   20    5    0     113.336    113.940     -0.604      0.005      0.564
 H9   C4 #4      H10    5   20    5    0     109.033    109.107     -0.074      0.000      0.439
 C2   C5 #5      C4    20   20   20    4      87.009     90.294     -3.285      0.278      1.149
 C2   C5 #5      H11   20   20    5    0     113.843    113.940     -0.097      0.000      0.564
 C2   C5 #5      H12   20   20    5    0     115.871    113.940      1.931      0.045      0.564
 C4   C5 #5      H11   20   20    5    0     113.843    113.940     -0.097      0.000      0.564
 C4   C5 #5      H12   20   20    5    0     115.872    113.940      1.932      0.046      0.564
 H11  C5 #5      H12    5   20    5    0     109.145    109.107      0.038      0.000      0.439

     TOTAL ANGLE STRAIN ENERGY =     1.9287


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 Cl1  C3 #2      C2    12   20   20    0     118.797      0.689      0.032      0.017      0.310
 Cl1  C3 #2      C4    12   20   20    0     118.797      0.689      0.032      0.017      0.310
 Cl1  C3 #2      H8    12   20    5    0     107.207     -6.910      0.032     -0.328      0.597
 H8   C3 #2      Cl1    5   20   12    0     107.207     -6.910      0.005     -0.001      0.014
 C2   C3 #2      C4    20   20   20    4      86.693     -3.601      0.022     -0.057      0.283
 C4   C3 #2      C2    20   20   20    4      86.693     -3.601      0.022     -0.057      0.283
 C2   C3 #2      H8    20   20    5    0     112.205     -1.735      0.022     -0.008      0.079
 H8   C3 #2      C2     5   20   20    0     112.205     -1.735      0.005     -0.002      0.101
 C4   C3 #2      H8    20   20    5    0     112.204     -1.736      0.022     -0.008      0.079
 H8   C3 #2      C4     5   20   20    0     112.204     -1.736      0.005     -0.002      0.101
 C3   C2 #3      C5    20   20   20    4      86.998     -3.296      0.022     -0.052      0.283
 C5   C2 #3      C3    20   20   20    4      86.998     -3.296      0.018     -0.042      0.283
 C3   C2 #3      H6    20   20    5    0     114.495      0.555      0.022      0.002      0.079
 H6   C2 #3      C3     5   20   20    0     114.495      0.555      0.004      0.000      0.101
 C3   C2 #3      H7    20   20    5    0     115.862      1.922      0.022      0.009      0.079
 H7   C2 #3      C3     5   20   20    0     115.862      1.922      0.000      0.000      0.101
 C5   C2 #3      H6    20   20    5    0     113.336     -0.604      0.018     -0.002      0.079
 H6   C2 #3      C5     5   20   20    0     113.336     -0.604      0.004     -0.001      0.101
 C5   C2 #3      H7    20   20    5    0     115.888      1.948      0.018      0.007      0.079
 H7   C2 #3      C5     5   20   20    0     115.888      1.948      0.000      0.000      0.101
 H6   C2 #3      H7     5   20    5    0     109.034     -0.073      0.004      0.000      0.182
 H7   C2 #3      H6     5   20    5    0     109.034     -0.073      0.000      0.000      0.182
 C3   C4 #4      C5    20   20   20    4      86.999     -3.295      0.022     -0.052      0.283
 C5   C4 #4      C3    20   20   20    4      86.999     -3.295      0.018     -0.042      0.283
 C3   C4 #4      H9    20   20    5    0     115.862      1.922      0.022      0.009      0.079
 H9   C4 #4      C3     5   20   20    0     115.862      1.922      0.000      0.000      0.101
 C3   C4 #4      H10   20   20    5    0     114.495      0.555      0.022      0.002      0.079
 H10  C4 #4      C3     5   20   20    0     114.495      0.555      0.004      0.000      0.101
 C5   C4 #4      H9    20   20    5    0     115.888      1.948      0.018      0.007      0.079
 H9   C4 #4      C5     5   20   20    0     115.888      1.948      0.000      0.000      0.101
 C5   C4 #4      H10   20   20    5    0     113.336     -0.604      0.018     -0.002      0.079
 H10  C4 #4      C5     5   20   20    0     113.336     -0.604      0.004     -0.001      0.101
 H9   C4 #4      H10    5   20    5    0     109.033     -0.074      0.000      0.000      0.182
 H10  C4 #4      H9     5   20    5    0     109.033     -0.074      0.004      0.000      0.182
 C2   C5 #5      C4    20   20   20    4      87.009     -3.285      0.018     -0.042      0.283
 C4   C5 #5      C2    20   20   20    4      87.009     -3.285      0.018     -0.042      0.283
 C2   C5 #5      H11   20   20    5    0     113.843     -0.097      0.018      0.000      0.079
 H11  C5 #5      C2     5   20   20    0     113.843     -0.097      0.003      0.000      0.101
 C2   C5 #5      H12   20   20    5    0     115.871      1.931      0.018      0.007      0.079
 H12  C5 #5      C2     5   20   20    0     115.871      1.931      0.000      0.000      0.101
 C4   C5 #5      H11   20   20    5    0     113.843     -0.097      0.018      0.000      0.079
 H11  C5 #5      C4     5   20   20    0     113.843     -0.097      0.003      0.000      0.101
 C4   C5 #5      H12   20   20    5    0     115.872      1.932      0.018      0.007      0.079
 H12  C5 #5      C4     5   20   20    0     115.872      1.932      0.000      0.000      0.101
 H11  C5 #5      H12    5   20    5    0     109.145      0.038      0.003      0.000      0.182
 H12  C5 #5      H11    5   20    5    0     109.145      0.038      0.000      0.000      0.182

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6570


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 Cl1  C3 #2      C2 #3      C5       12  20  20  20     0    -147.300     0.169   0.077   0.202   0.183
 Cl1  C3 #2      C2 #3      H6       12  20  20   5     0     -32.969     0.040  -0.072  -0.269   0.439
 Cl1  C3 #2      C2 #3      H7       12  20  20   5     0      95.284    -0.020  -0.072  -0.269   0.439
 Cl1  C3 #2      C4 #4      C5       12  20  20  20     0     147.300     0.169   0.077   0.202   0.183
 Cl1  C3 #2      C4 #4      H9       12  20  20   5     0     -95.283    -0.020  -0.072  -0.269   0.439
 Cl1  C3 #2      C4 #4      H10      12  20  20   5     0      32.969     0.040  -0.072  -0.269   0.439
 C3   C2 #3      C5 #5      C4       20  20  20  20     4      26.119     0.000   0.000   0.000   0.000
 C3   C2 #3      C5 #5      H11      20  20  20   5     0     -88.681     0.114  -0.057   0.000   0.307
 C3   C2 #3      C5 #5      H12      20  20  20   5     0     143.524     0.199  -0.057   0.000   0.307
 C3   C4 #4      C5 #5      C2       20  20  20  20     4     -26.119     0.000   0.000   0.000   0.000
 C3   C4 #4      C5 #5      H11      20  20  20   5     0      88.681     0.114  -0.057   0.000   0.307
 C3   C4 #4      C5 #5      H12      20  20  20   5     0    -143.524     0.199  -0.057   0.000   0.307
 C2   C3 #2      C4 #4      C5       20  20  20  20     4      26.046     0.000   0.000   0.000   0.000
 C2   C3 #2      C4 #4      H9       20  20  20   5     0     143.462     0.199  -0.057   0.000   0.307
 C2   C3 #2      C4 #4      H10      20  20  20   5     0     -88.285     0.110  -0.057   0.000   0.307
 C2   C5 #5      C4 #4      H9       20  20  20   5     0    -143.512     0.199  -0.057   0.000   0.307
 C2   C5 #5      C4 #4      H10      20  20  20   5     0      89.320     0.119  -0.057   0.000   0.307
 C4   C3 #2      C2 #3      C5       20  20  20  20     4     -26.046     0.000   0.000   0.000   0.000
 C4   C3 #2      C2 #3      H6       20  20  20   5     0      88.285     0.110  -0.057   0.000   0.307
 C4   C3 #2      C2 #3      H7       20  20  20   5     0    -143.462     0.199  -0.057   0.000   0.307
 C4   C5 #5      C2 #3      H6       20  20  20   5     0     -89.321     0.119  -0.057   0.000   0.307
 C4   C5 #5      C2 #3      H7       20  20  20   5     0     143.511     0.199  -0.057   0.000   0.307
 C5   C2 #3      C3 #2      H8       20  20  20   5     0      86.615     0.096  -0.057   0.000   0.307
 C5   C4 #4      C3 #2      H8       20  20  20   5     0     -86.615     0.096  -0.057   0.000   0.307
 H6   C2 #3      C3 #2      H8        5  20  20   5     0    -159.054     0.115   0.000   0.000   0.424
 H6   C2 #3      C5 #5      H11       5  20  20   5     0     155.879     0.148   0.000   0.000   0.424
 H6   C2 #3      C5 #5      H12       5  20  20   5     0      28.085     0.233   0.000   0.000   0.424
 H7   C2 #3      C3 #2      H8        5  20  20   5     0     -30.801     0.203   0.000   0.000   0.424
 H7   C2 #3      C5 #5      H11       5  20  20   5     0      28.711     0.226   0.000   0.000   0.424
 H7   C2 #3      C5 #5      H12       5  20  20   5     0     -99.084     0.309   0.000   0.000   0.424
 H8   C3 #2      C4 #4      H9        5  20  20   5     0      30.801     0.203   0.000   0.000   0.424
 H8   C3 #2      C4 #4      H10       5  20  20   5     0     159.054     0.115   0.000   0.000   0.424
 H9   C4 #4      C5 #5      H11       5  20  20   5     0     -28.711     0.226   0.000   0.000   0.424
 H9   C4 #4      C5 #5      H12       5  20  20   5     0      99.083     0.309   0.000   0.000   0.424
 H10  C4 #4      C5 #5      H11       5  20  20   5     0    -155.879     0.148   0.000   0.000   0.424
 H10  C4 #4      C5 #5      H12       5  20  20   5     0     -28.085     0.233   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =     4.9218


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     2.907     2.907     7.920    -5.014     0.000     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      Cl1 #1      3.779   -0.111    0.293   -0.405    0.000  4.017  0.136 
 H6 #6      Cl1 #1      3.002    0.259    0.677   -0.418    0.000  3.713  0.053 
 H6 #6      C4 #4       2.637    0.587    1.007   -0.420    0.000  3.599  0.028 
 H7 #7      Cl1 #1      3.465   -0.040    0.125   -0.165    0.000  3.713  0.053 
 H7 #7      C4 #4       3.090    0.031    0.183   -0.152    0.000  3.599  0.028 
 H8 #8      C5 #5       2.602    0.690    1.148   -0.458    0.000  3.599  0.028 
 H8 #8      H6 #6       3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H8 #8      H7 #7       2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H9 #9      Cl1 #1      3.465   -0.040    0.125   -0.165    0.000  3.713  0.053 
 H9 #9      C2 #3       3.090    0.031    0.183   -0.152    0.000  3.599  0.028 
 H9 #9      H8 #8       2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H10 #10    Cl1 #1      3.002    0.259    0.677   -0.418    0.000  3.713  0.053 
 H10 #10    C2 #3       2.637    0.587    1.007   -0.420    0.000  3.599  0.028 
 H10 #10    H6 #6       2.706   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H10 #10    H8 #8       3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H11 #11    C3 #2       2.638    0.586    1.005   -0.419    0.000  3.599  0.028 
 H11 #11    H6 #6       3.118   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H11 #11    H7 #7       2.513    0.039    0.166   -0.128    0.000  2.970  0.022 
 H11 #11    H8 #8       2.659   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H11 #11    H9 #9       2.513    0.039    0.166   -0.128    0.000  2.970  0.022 
 H11 #11    H10 #10     3.118   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H12 #12    C3 #2       3.093    0.030    0.181   -0.151    0.000  3.599  0.028 
 H12 #12    H6 #6       2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 H12 #12    H7 #7       2.912   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H12 #12    H9 #9       2.912   -0.021    0.028   -0.049    0.000  2.970  0.022 
 H12 #12    H10 #10     2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: IM02A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    N2 #2         9    C3 #3         1    H4 #4         5
 H5 #5         5    H6 #6         5    H7 #7         5    H8 #8         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=N    N2 #2       N=C    C3 #3       CR     H4 #4       HC  
 H5 #5       HC     H6 #6       HC     H7 #7       HC     H8 #8       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.330    N2 #2     -0.696    C3 #3      0.246    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.060    H8 #8      0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N2 #2      0.000    C3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.42929
 
 Bond Stretching          0.04347
 Angle Bending            1.93923
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.13250
 Bond Torsion
     Rotatable Bonds      0.33540
     Ring Bonds           0.00000
     Total Torsion        0.33540
 Nonbonded
     vdW Repulsion        4.77413
     vdW Attraction      -2.02567
     Net vdW              2.74847
 Electrostatic            2.49523
 
     RMS gradient =  1.98E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N2 #2          3    9     0      1.283    1.290   -0.007     0.037    10.077
 C1 #1      H7 #7          3    5     0      1.103    1.101    0.002     0.002     4.650
 C1 #1      H8 #8          3    5     0      1.102    1.101    0.001     0.000     4.650
 N2 #2      C3 #3          9    1     0      1.459    1.458    0.001     0.001     4.763
 C3 #3      H4 #4          1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #3      H5 #5          1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #3      H6 #6          1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     0.0435


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      H7     9    3    5    0     124.165    119.491      4.674      0.289      0.623
 N2   C1 #1      H8     9    3    5    0     119.598    119.491      0.107      0.000      0.623
 H7   C1 #1      H8     5    3    5    0     116.237    116.699     -0.462      0.003      0.594
 C1   N2 #2      C3     3    9    1    0     115.057    106.409      8.648      1.352      0.878
 N2   C3 #3      H4     9    1    5    0     109.401    109.894     -0.493      0.004      0.733
 N2   C3 #3      H5     9    1    5    0     109.401    109.894     -0.493      0.004      0.733
 N2   C3 #3      H6     9    1    5    0     113.984    109.894      4.090      0.261      0.733
 H4   C3 #3      H5     5    1    5    0     108.047    108.836     -0.789      0.007      0.516
 H4   C3 #3      H6     5    1    5    0     107.918    108.836     -0.918      0.010      0.516
 H5   C3 #3      H6     5    1    5    0     107.918    108.836     -0.918      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.9392


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      H7     9    3    5    0     124.165      4.674     -0.007     -0.056      0.669
 H7   C1 #1      N2     5    3    9    0     124.165      4.674      0.002      0.001      0.037
 N2   C1 #1      H8     9    3    5    0     119.598      0.107     -0.007     -0.001      0.669
 H8   C1 #1      N2     5    3    9    0     119.598      0.107      0.001      0.000      0.037
 H7   C1 #1      H8     5    3    5    0     116.237     -0.462      0.002      0.000      0.126
 H8   C1 #1      H7     5    3    5    0     116.237     -0.462      0.001      0.000      0.126
 C1   N2 #2      C3     3    9    1    0     115.057      8.648     -0.007     -0.090      0.580
 C3   N2 #2      C1     1    9    3    0     115.057      8.648      0.001      0.011      0.326
 N2   C3 #3      H4     9    1    5    0     109.401     -0.493      0.001     -0.001      0.418
 H4   C3 #3      N2     5    1    9    0     109.401     -0.493      0.001      0.000      0.040
 N2   C3 #3      H5     9    1    5    0     109.401     -0.493      0.001     -0.001      0.418
 H5   C3 #3      N2     5    1    9    0     109.401     -0.493      0.001      0.000      0.040
 N2   C3 #3      H6     9    1    5    0     113.984      4.090      0.001      0.006      0.418
 H6   C3 #3      N2     5    1    9    0     113.984      4.090      0.003      0.001      0.040
 H4   C3 #3      H5     5    1    5    0     108.047     -0.789      0.001      0.000      0.115
 H5   C3 #3      H4     5    1    5    0     108.047     -0.789      0.001      0.000      0.115
 H4   C3 #3      H6     5    1    5    0     107.918     -0.918      0.001      0.000      0.115
 H6   C3 #3      H4     5    1    5    0     107.918     -0.918      0.003     -0.001      0.115
 H5   C3 #3      H6     5    1    5    0     107.918     -0.918      0.001      0.000      0.115
 H6   C3 #3      H5     5    1    5    0     107.918     -0.918      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1325


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   H7   H8 #8          9  3  5  5         0.000       0.000      0.074
 N2   C1   H8   H7 #7          9  3  5  5         0.000       0.000      0.074
 H7   C1   H8   N2 #2          5  3  5  9         0.000       0.000      0.074

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N2 #2      C3 #3      H4        3   9   1   5     0    -120.909    -0.549   0.204  -0.335  -0.352
 C1   N2 #2      C3 #3      H5        3   9   1   5     0     120.910    -0.549   0.204  -0.335  -0.352
 C1   N2 #2      C3 #3      H6        3   9   1   5     0       0.001    -0.148   0.204  -0.335  -0.352
 C3   N2 #2      C1 #1      H7        1   9   3   5     0       0.000     1.581   0.687  16.152   0.894
 C3   N2 #2      C1 #1      H8        1   9   3   5     0    -180.000     0.000   0.687  16.152   0.894

   TOTAL TORSION STRAIN ENERGY =     0.3354


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     5.579     2.748     4.774    -2.026     2.495     0.335

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      C1 #1       3.041    0.065    0.240   -0.174    0.000  3.633  0.027 
 H5 #5      C1 #1       3.041    0.065    0.240   -0.174    0.000  3.633  0.027 
 H6 #6      C1 #1       2.453    1.410    2.099   -0.690    0.000  3.633  0.027 
 H7 #7      C3 #3       2.554    0.855    1.371   -0.515    1.412  3.599  0.028 
 H7 #7      H6 #6       2.186    0.427    0.741   -0.314    0.000  2.970  0.022 
 H8 #8      C3 #3       3.343   -0.020    0.071   -0.091    1.083  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NC10A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    N2 #2        54    C3 #3         1    H4 #4         5
 H5 #5         5    H6 #6        36    H7 #7         5    H8 #8         5
 H9 #9         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=N    N2 #2       N+=C   C3 #3       CR     H4 #4       HC  
 H5 #5       HC     H6 #6       HNC+   H7 #7       HC     H8 #8       HC  
 H9 #9       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.280    N2 #2     -0.146    C3 #3      0.346    H4 #4      0.060
 H5 #5      0.060    H6 #6      0.400    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N2 #2      1.000    C3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.82297
 
 Bond Stretching          0.05225
 Angle Bending            1.48377
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00707
 Bond Torsion
     Rotatable Bonds     -0.94488
     Ring Bonds           0.00000
     Total Torsion       -0.94488
 Nonbonded
     vdW Repulsion        3.17575
     vdW Attraction      -1.83168
     Net vdW              1.34407
 Electrostatic            7.88069
 
     RMS gradient =  2.76E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N2 #2          3   54     0      1.283    1.280    0.003     0.007    10.333
 C1 #1      H4 #4          3    5     0      1.100    1.101   -0.001     0.000     4.650
 C1 #1      H5 #5          3    5     0      1.100    1.101   -0.001     0.001     4.650
 N2 #2      C3 #3         54    1     0      1.472    1.461    0.011     0.037     4.267
 N2 #2      H6 #6         54   36     0      1.026    1.022    0.004     0.007     6.529
 C3 #3      H7 #7          1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H8 #8          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #3      H9 #9          1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.0523


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      H4    54    3    5    0     120.270    115.471      4.799      0.398      0.816
 N2   C1 #1      H5    54    3    5    0     119.160    115.471      3.689      0.237      0.816
 H4   C1 #1      H5     5    3    5    0     120.570    116.699      3.871      0.190      0.594
 C1   N2 #2      C3     3   54    1    0     125.902    124.083      1.819      0.051      0.707
 C1   N2 #2      H6     3   54   36    0     117.806    119.698     -1.892      0.054      0.685
 C3   N2 #2      H6     1   54   36    0     116.292    122.881     -6.589      0.293      0.294
 N2   C3 #3      H7    54    1    5    0     109.755    106.973      2.782      0.145      0.874
 N2   C3 #3      H8    54    1    5    0     107.816    106.973      0.843      0.014      0.874
 N2   C3 #3      H9    54    1    5    0     107.816    106.973      0.843      0.014      0.874
 H7   C3 #3      H8     5    1    5    0     110.465    108.836      1.629      0.030      0.516
 H7   C3 #3      H9     5    1    5    0     110.465    108.836      1.629      0.030      0.516
 H8   C3 #3      H9     5    1    5    0     110.446    108.836      1.610      0.029      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.4838


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   C1 #1      H4    54    3    5    0     120.270      4.799      0.003      0.008      0.210
 H4   C1 #1      N2     5    3   54    0     120.270      4.799     -0.001     -0.001      0.098
 N2   C1 #1      H5    54    3    5    0     119.160      3.689      0.003      0.006      0.210
 H5   C1 #1      N2     5    3   54    0     119.160      3.689     -0.001     -0.001      0.098
 H4   C1 #1      H5     5    3    5    0     120.570      3.871     -0.001     -0.001      0.126
 H5   C1 #1      H4     5    3    5    0     120.570      3.871     -0.001     -0.002      0.126
 C1   N2 #2      C3     3   54    1    0     125.902      1.819      0.003     -0.001     -0.051
 C3   N2 #2      C1     1   54    3    0     125.902      1.819      0.011      0.010      0.192
 C1   N2 #2      H6     3   54   36    0     117.806     -1.892      0.003      0.000      0.005
 H6   N2 #2      C1    36   54    3    0     117.806     -1.892      0.004     -0.002      0.127
 C3   N2 #2      H6     1   54   36    0     116.292     -6.589      0.011     -0.044      0.240
 H6   N2 #2      C3    36   54    1    0     116.292     -6.589      0.004     -0.005      0.079
 N2   C3 #3      H7    54    1    5    0     109.755      2.782      0.011      0.027      0.343
 H7   C3 #3      N2     5    1   54    0     109.755      2.782      0.000      0.000      0.016
 N2   C3 #3      H8    54    1    5    0     107.816      0.843      0.011      0.008      0.343
 H8   C3 #3      N2     5    1   54    0     107.816      0.843     -0.001      0.000      0.016
 N2   C3 #3      H9    54    1    5    0     107.816      0.843      0.011      0.008      0.343
 H9   C3 #3      N2     5    1   54    0     107.816      0.843     -0.001      0.000      0.016
 H7   C3 #3      H8     5    1    5    0     110.465      1.629      0.000      0.000      0.115
 H8   C3 #3      H7     5    1    5    0     110.465      1.629     -0.001      0.000      0.115
 H7   C3 #3      H9     5    1    5    0     110.465      1.629      0.000      0.000      0.115
 H9   C3 #3      H7     5    1    5    0     110.465      1.629     -0.001      0.000      0.115
 H8   C3 #3      H9     5    1    5    0     110.446      1.610     -0.001      0.000      0.115
 H9   C3 #3      H8     5    1    5    0     110.446      1.610     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0071


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C1   H4   H5 #5         54  3  5  5         0.000       0.000      0.078
 N2   C1   H5   H4 #4         54  3  5  5         0.000       0.000      0.078
 H4   C1   H5   N2 #2          5  3  5 54         0.000       0.000      0.078
 C1   N2   C3   H6 #6          3 54  1 36         0.000       0.000      0.016
 C1   N2   H6   C3 #3          3 54 36  1         0.000       0.000      0.016
 C3   N2   H6   C1 #1          1 54 36  3         0.000       0.000      0.016

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N2 #2      C3 #3      H7        3  54   1   5     0       0.000    -0.315   0.000   0.000  -0.315
 C1   N2 #2      C3 #3      H8        3  54   1   5     0     120.373    -0.315   0.000   0.000  -0.315
 C1   N2 #2      C3 #3      H9        3  54   1   5     0    -120.373    -0.315   0.000   0.000  -0.315
 C3   N2 #2      C1 #1      H4        1  54   3   5     0       0.000     0.000   0.000   8.000   0.000
 C3   N2 #2      C1 #1      H5        1  54   3   5     0     180.000     0.000   0.000   8.000   0.000
 H4   C1 #1      N2 #2      H6        5   3  54  36     0    -180.000     0.000   0.000   8.000   0.000
 H5   C1 #1      N2 #2      H6        5   3  54  36     0       0.000     0.000   0.000   8.000   0.000
 H6   N2 #2      C3 #3      H7       36  54   1   5     0    -180.000     0.000   0.000   0.000   0.315
 H6   N2 #2      C3 #3      H8       36  54   1   5     0     -59.627     0.000   0.000   0.000   0.315
 H6   N2 #2      C3 #3      H9       36  54   1   5     0      59.627     0.000   0.000   0.000   0.315

   TOTAL TORSION STRAIN ENERGY =    -0.9449


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.280     1.344     3.176    -1.832     7.881    -0.945

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      C3 #3       2.712    0.411    0.762   -0.351    1.873  3.599  0.028 
 H5 #5      C3 #3       3.439   -0.026    0.050   -0.076    1.482  3.599  0.028 
 H6 #6      H5 #5       2.298    0.073    0.223   -0.150    2.546  2.792  0.021 
 H7 #7      C1 #1       2.594    0.780    1.264   -0.484    0.000  3.633  0.027 
 H7 #7      H4 #4       2.378    0.126    0.309   -0.183    0.000  2.970  0.022 
 H8 #8      C1 #1       3.131    0.027    0.171   -0.145    0.000  3.633  0.027 
 H8 #8      H6 #6       2.464    0.004    0.100   -0.095    0.000  2.792  0.021 
 H9 #9      C1 #1       3.131    0.027    0.171   -0.145    0.000  3.633  0.027 
 H9 #9      H6 #6       2.464    0.004    0.100   -0.095    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NC13A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        54    C2 #2         3    H3 #3        36    H4 #4         5
 H5 #5         5    H6 #6        36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N+=C   C2 #2       C=N    H3 #3       HNC+   H4 #4       HC  
 H5 #5       HC     H6 #6       HNC+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.200    C2 #2      0.280    H3 #3      0.400    H4 #4      0.060
 H5 #5      0.060    H6 #6      0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.89880
 
 Bond Stretching          0.00162
 Angle Bending            0.96235
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00891
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.34803
     vdW Attraction      -0.30722
     Net vdW              0.04081
 Electrostatic            8.90294
 
     RMS gradient =  1.30E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         54    3     0      1.280    1.280    0.000     0.000    10.333
 N1 #1      H3 #3         54   36     0      1.022    1.022    0.000     0.000     6.529
 N1 #1      H6 #6         54   36     0      1.022    1.022    0.000     0.000     6.529
 C2 #2      H4 #4          3    5     0      1.100    1.101   -0.001     0.001     4.650
 C2 #2      H5 #5          3    5     0      1.100    1.101   -0.001     0.001     4.650

      TOTAL BOND STRAIN ENERGY =     0.0016


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      H3     3   54   36    0     121.737    119.698      2.039      0.062      0.685
 C2   N1 #1      H6     3   54   36    0     121.737    119.698      2.039      0.062      0.685
 H3   N1 #1      H6    36   54   36    0     116.526    113.943      2.583      0.043      0.300
 N1   C2 #2      H4    54    3    5    0     119.468    115.471      3.997      0.278      0.816
 N1   C2 #2      H5    54    3    5    0     119.468    115.471      3.997      0.278      0.816
 H4   C2 #2      H5     5    3    5    0     121.064    116.699      4.365      0.241      0.594

     TOTAL ANGLE STRAIN ENERGY =     0.9624


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      H3     3   54   36    0     121.737      2.039      0.000      0.000      0.005
 H3   N1 #1      C2    36   54    3    0     121.737      2.039      0.000      0.000      0.127
 C2   N1 #1      H6     3   54   36    0     121.737      2.039      0.000      0.000      0.005
 H6   N1 #1      C2    36   54    3    0     121.737      2.039      0.000      0.000      0.127
 H3   N1 #1      H6    36   54   36    0     116.526      2.583      0.000      0.000      0.148
 H6   N1 #1      H3    36   54   36    0     116.526      2.583      0.000      0.000      0.148
 N1   C2 #2      H4    54    3    5    0     119.468      3.997      0.000      0.000      0.210
 H4   C2 #2      N1     5    3   54    0     119.468      3.997     -0.001     -0.001      0.098
 N1   C2 #2      H5    54    3    5    0     119.468      3.997      0.000      0.000      0.210
 H5   C2 #2      N1     5    3   54    0     119.468      3.997     -0.001     -0.001      0.098
 H4   C2 #2      H5     5    3    5    0     121.064      4.365     -0.001     -0.002      0.126
 H5   C2 #2      H4     5    3    5    0     121.064      4.365     -0.001     -0.002      0.126

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0089


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   H3   H6 #6          3 54 36 36         0.000       0.000      0.018
 C2   N1   H6   H3 #3          3 54 36 36         0.000       0.000      0.018
 H3   N1   H6   C2 #2         36 54 36  3         0.000       0.000      0.018
 N1   C2   H4   H5 #5         54  3  5  5         0.000       0.000      0.078
 N1   C2   H5   H4 #4         54  3  5  5         0.000       0.000      0.078
 H4   C2   H5   N1 #1          5  3  5 54         0.000       0.000      0.078

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H3   N1 #1      C2 #2      H4       36  54   3   5     0       0.000     0.000   0.000   8.000   0.000
 H3   N1 #1      C2 #2      H5       36  54   3   5     0     180.000     0.000   0.000   8.000   0.000
 H4   C2 #2      N1 #1      H6        5   3  54  36     0     180.000     0.000   0.000   8.000   0.000
 H5   C2 #2      N1 #1      H6        5   3  54  36     0       0.000     0.000   0.000   8.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.944     0.041     0.348    -0.307     8.903     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      H3 #3       2.360    0.039    0.165   -0.126    2.480  2.792  0.021 
 H6 #6      H5 #5       2.360    0.039    0.165   -0.126    2.480  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NH10A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    H2 #2        23    H3 #3        23    H4 #4        23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     H2 #2       HNR    H3 #3       HNR    H4 #4       HNR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -1.080    H2 #2      0.360    H3 #3      0.360    H4 #4      0.360
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.00000
 
 Bond Stretching          0.00000
 Angle Bending            0.00000
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00000
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  1.68E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      H2 #2          8   23     0      1.019    1.019    0.000     0.000     6.490
 N1 #1      H3 #3          8   23     0      1.019    1.019    0.000     0.000     6.490
 N1 #1      H4 #4          8   23     0      1.019    1.019    0.000     0.000     6.490

      TOTAL BOND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H2   N1 #1      H3    23    8   23    0     105.998    105.998      0.000      0.000      0.595
 H2   N1 #1      H4    23    8   23    0     105.998    105.998      0.000      0.000      0.595
 H3   N1 #1      H4    23    8   23    0     105.998    105.998      0.000      0.000      0.595

     TOTAL ANGLE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H2   N1 #1      H3    23    8   23    0     105.998      0.000      0.000      0.000      0.190
 H3   N1 #1      H2    23    8   23    0     105.998      0.000      0.000      0.000      0.190
 H2   N1 #1      H4    23    8   23    0     105.998      0.000      0.000      0.000      0.190
 H4   N1 #1      H2    23    8   23    0     105.998      0.000      0.000      0.000      0.190
 H3   N1 #1      H4    23    8   23    0     105.998      0.000      0.000      0.000      0.190
 H4   N1 #1      H3    23    8   23    0     105.998      0.000      0.000      0.000      0.190

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 H2   N1   H3   H4 #4         23  8 23 23       -62.745       0.000      0.000
 H2   N1   H4   H3 #3         23  8 23 23        62.745       0.000      0.000
 H3   N1   H4   H2 #2         23  8 23 23       -62.745       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NH20A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    N1 #2        68    C3 #3         1    C4 #4         1
 O1 #5        32    H2 #6        23    H1 #7         5    H3 #8         5
 H4 #9         5    H5 #10        5    H6 #11        5    H7 #12        5
 H8 #13        5    H9 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     N1 #2       N3OX   C3 #3       CR     C4 #4       CR  
 O1 #5       OXN    H2 #6       HNOX   H1 #7       HC     H3 #8       HC  
 H4 #9       HC     H5 #10      HC     H6 #11      HC     H7 #12      HC  
 H8 #13      HC     H9 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.256    N1 #2     -0.122    C3 #3      0.256    C4 #4      0.000
 O1 #5     -0.750    H2 #6      0.360    H1 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000    H7 #12     0.000
 H8 #13     0.000    H9 #14     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    C3 #3      0.000    C4 #4      0.000
 O1 #5      0.000    H2 #6      0.000    H1 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000    H7 #12     0.000
 H8 #13     0.000    H9 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      3.64241
 
 Bond Stretching          0.28913
 Angle Bending            1.82361
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.19818
 Bond Torsion
     Rotatable Bonds     -3.58377
     Ring Bonds           0.00000
     Total Torsion       -3.58377
 Nonbonded
     vdW Repulsion       11.90514
     vdW Attraction      -6.98989
     Net vdW              4.91525
 Electrostatic            0.00000
 
     RMS gradient =  1.07E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2          1   68     0      1.491    1.479    0.012     0.046     4.217
 C1 #1      H1 #7          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #1      H3 #8          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #1      H4 #9          1    5     0      1.092    1.093   -0.001     0.000     4.766
 N1 #2      C3 #3         68    1     0      1.503    1.479    0.024     0.165     4.217
 N1 #2      O1 #5         68   32     0      1.361    1.348    0.013     0.052     4.398
 N1 #2      H2 #6         68   23     0      1.039    1.038    0.001     0.000     5.899
 C3 #3      C4 #4          1    1     0      1.516    1.508    0.008     0.021     4.258
 C3 #3      H5 #10         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #3      H6 #11         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      H7 #12         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #4      H8 #13         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      H9 #14         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.2891


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      H1    68    1    5    0     107.436    103.817      3.619      0.209      0.748
 N1   C1 #1      H3    68    1    5    0     106.573    103.817      2.756      0.122      0.748
 N1   C1 #1      H4    68    1    5    0     107.858    103.817      4.041      0.260      0.748
 H1   C1 #1      H3     5    1    5    0     110.777    108.836      1.941      0.042      0.516
 H1   C1 #1      H4     5    1    5    0     112.301    108.836      3.465      0.132      0.516
 H3   C1 #1      H4     5    1    5    0     111.594    108.836      2.758      0.084      0.516
 C1   N1 #2      C3     1   68    1    0     110.996    108.238      2.758      0.189      1.159
 C1   N1 #2      O1     1   68   32    0     110.178    110.757     -0.579      0.007      0.958
 C1   N1 #2      H2     1   68   23    0     106.067    107.200     -1.133      0.022      0.772
 C3   N1 #2      O1     1   68   32    0     111.760    110.757      1.003      0.021      0.958
 C3   N1 #2      H2     1   68   23    0     106.474    107.200     -0.726      0.009      0.772
 O1   N1 #2      H2    32   68   23    0     111.166    112.977     -1.811      0.048      0.659
 N1   C3 #3      C4    68    1    1    0     111.384    107.195      4.189      0.380      1.018
 N1   C3 #3      H5    68    1    5    0     106.089    103.817      2.272      0.083      0.748
 N1   C3 #3      H6    68    1    5    0     106.706    103.817      2.889      0.134      0.748
 C4   C3 #3      H5     1    1    5    0     110.357    110.549     -0.192      0.001      0.636
 C4   C3 #3      H6     1    1    5    0     111.807    110.549      1.258      0.022      0.636
 H5   C3 #3      H6     5    1    5    0     110.289    108.836      1.453      0.024      0.516
 C3   C4 #4      H7     1    1    5    0     110.339    110.549     -0.210      0.001      0.636
 C3   C4 #4      H8     1    1    5    0     111.281    110.549      0.732      0.007      0.636
 C3   C4 #4      H9     1    1    5    0     110.912    110.549      0.363      0.002      0.636
 H7   C4 #4      H8     5    1    5    0     108.112    108.836     -0.724      0.006      0.516
 H7   C4 #4      H9     5    1    5    0     108.389    108.836     -0.447      0.002      0.516
 H8   C4 #4      H9     5    1    5    0     107.693    108.836     -1.143      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.8236


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      H1    68    1    5    0     107.436      3.619      0.012      0.025      0.216
 H1   C1 #1      N1     5    1   68    0     107.436      3.619     -0.001      0.000      0.041
 N1   C1 #1      H3    68    1    5    0     106.573      2.756      0.012      0.019      0.216
 H3   C1 #1      N1     5    1   68    0     106.573      2.756     -0.001      0.000      0.041
 N1   C1 #1      H4    68    1    5    0     107.858      4.041      0.012      0.027      0.216
 H4   C1 #1      N1     5    1   68    0     107.858      4.041     -0.001      0.000      0.041
 H1   C1 #1      H3     5    1    5    0     110.777      1.941     -0.001     -0.001      0.115
 H3   C1 #1      H1     5    1    5    0     110.777      1.941     -0.001      0.000      0.115
 H1   C1 #1      H4     5    1    5    0     112.301      3.465     -0.001     -0.001      0.115
 H4   C1 #1      H1     5    1    5    0     112.301      3.465     -0.001     -0.001      0.115
 H3   C1 #1      H4     5    1    5    0     111.594      2.758     -0.001      0.000      0.115
 H4   C1 #1      H3     5    1    5    0     111.594      2.758     -0.001     -0.001      0.115
 C1   N1 #2      C3     1   68    1    0     110.996      2.758      0.012      0.019      0.217
 C3   N1 #2      C1     1   68    1    0     110.996      2.758      0.024      0.036      0.217
 C1   N1 #2      O1     1   68   32    0     110.178     -0.579      0.012      0.001     -0.047
 O1   N1 #2      C1    32   68    1    0     110.178     -0.579      0.013     -0.010      0.503
 C1   N1 #2      H2     1   68   23    0     106.067     -1.133      0.012     -0.010      0.285
 H2   N1 #2      C1    23   68    1    0     106.067     -1.133      0.001      0.000      0.050
 C3   N1 #2      O1     1   68   32    0     111.760      1.003      0.024     -0.003     -0.047
 O1   N1 #2      C3    32   68    1    0     111.760      1.003      0.013      0.016      0.503
 C3   N1 #2      H2     1   68   23    0     106.474     -0.726      0.024     -0.012      0.285
 H2   N1 #2      C3    23   68    1    0     106.474     -0.726      0.001      0.000      0.050
 O1   N1 #2      H2    32   68   23    0     111.166     -1.811      0.013     -0.030      0.504
 H2   N1 #2      O1    23   68   32    0     111.166     -1.811      0.001      0.000     -0.182
 N1   C3 #3      C4    68    1    1    0     111.384      4.189      0.024      0.031      0.125
 C4   C3 #3      N1     1    1   68    0     111.384      4.189      0.008      0.016      0.186
 N1   C3 #3      H5    68    1    5    0     106.089      2.272      0.024      0.029      0.216
 H5   C3 #3      N1     5    1   68    0     106.089      2.272      0.001      0.000      0.041
 N1   C3 #3      H6    68    1    5    0     106.706      2.889      0.024      0.037      0.216
 H6   C3 #3      N1     5    1   68    0     106.706      2.889      0.002      0.000      0.041
 C4   C3 #3      H5     1    1    5    0     110.357     -0.192      0.008     -0.001      0.227
 H5   C3 #3      C4     5    1    1    0     110.357     -0.192      0.001      0.000      0.070
 C4   C3 #3      H6     1    1    5    0     111.807      1.258      0.008      0.006      0.227
 H6   C3 #3      C4     5    1    1    0     111.807      1.258      0.002      0.000      0.070
 H5   C3 #3      H6     5    1    5    0     110.289      1.453      0.001      0.001      0.115
 H6   C3 #3      H5     5    1    5    0     110.289      1.453      0.002      0.001      0.115
 C3   C4 #4      H7     1    1    5    0     110.339     -0.210      0.008     -0.001      0.227
 H7   C4 #4      C3     5    1    1    0     110.339     -0.210      0.001      0.000      0.070
 C3   C4 #4      H8     1    1    5    0     111.281      0.732      0.008      0.003      0.227
 H8   C4 #4      C3     5    1    1    0     111.281      0.732      0.002      0.000      0.070
 C3   C4 #4      H9     1    1    5    0     110.912      0.363      0.008      0.002      0.227
 H9   C4 #4      C3     5    1    1    0     110.912      0.363      0.002      0.000      0.070
 H7   C4 #4      H8     5    1    5    0     108.112     -0.724      0.001      0.000      0.115
 H8   C4 #4      H7     5    1    5    0     108.112     -0.724      0.002      0.000      0.115
 H7   C4 #4      H9     5    1    5    0     108.389     -0.447      0.001      0.000      0.115
 H9   C4 #4      H7     5    1    5    0     108.389     -0.447      0.002      0.000      0.115
 H8   C4 #4      H9     5    1    5    0     107.693     -1.143      0.002     -0.001      0.115
 H9   C4 #4      H8     5    1    5    0     107.693     -1.143      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1982


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #2      C3 #3      C4        1  68   1   1     0    -172.649     0.028  -0.117   0.090   0.751
 C1   N1 #2      C3 #3      H5        1  68   1   5     0     -52.532     0.050   0.134  -0.112   0.329
 C1   N1 #2      C3 #3      H6        1  68   1   5     0      65.071     0.009   0.134  -0.112   0.329
 N1   C3 #3      C4 #4      H7       68   1   1   5     0     177.000     0.001   0.000   0.000   0.136
 N1   C3 #3      C4 #4      H8       68   1   1   5     0     -62.986     0.001   0.000   0.000   0.136
 N1   C3 #3      C4 #4      H9       68   1   1   5     0      56.880     0.001   0.000   0.000   0.136
 C3   N1 #2      C1 #1      H1        1  68   1   5     0      58.878     0.020   0.134  -0.112   0.329
 C3   N1 #2      C1 #1      H3        1  68   1   5     0     177.656     0.001   0.134  -0.112   0.329
 C3   N1 #2      C1 #1      H4        1  68   1   5     0     -62.391     0.011   0.134  -0.112   0.329
 C4   C3 #3      N1 #2      O1        1   1  68  32     0      63.915    -0.200  -0.090  -0.169   0.075
 C4   C3 #3      N1 #2      H2        1   1  68  23     0     -57.649     0.398   0.373   0.153   0.635
 O1   N1 #2      C1 #1      H1       32  68   1   5     0    -176.783     0.001   0.072   0.218   0.093
 O1   N1 #2      C1 #1      H3       32  68   1   5     0     -58.005     0.212   0.072   0.218   0.093
 O1   N1 #2      C1 #1      H4       32  68   1   5     0      61.948     0.223   0.072   0.218   0.093
 O1   N1 #2      C3 #3      H5       32  68   1   5     0    -175.968     0.002   0.072   0.218   0.093
 O1   N1 #2      C3 #3      H6       32  68   1   5     0     -58.365     0.213   0.072   0.218   0.093
 H2   N1 #2      C1 #1      H1       23  68   1   5     0     -56.375    -0.415  -0.361  -0.202   0.560
 H2   N1 #2      C1 #1      H3       23  68   1   5     0      62.403    -0.421  -0.361  -0.202   0.560
 H2   N1 #2      C1 #1      H4       23  68   1   5     0    -177.644     0.002  -0.361  -0.202   0.560
 H2   N1 #2      C3 #3      H5       23  68   1   5     0      62.468    -0.420  -0.361  -0.202   0.560
 H2   N1 #2      C3 #3      H6       23  68   1   5     0    -179.929     0.000  -0.361  -0.202   0.560
 H5   C3 #3      C4 #4      H7        5   1   1   5     0      59.437    -0.813   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H8        5   1   1   5     0     179.450     0.000   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H9        5   1   1   5     0     -60.683    -0.842   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H7        5   1   1   5     0     -63.713    -0.906   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H8        5   1   1   5     0      56.301    -0.736   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H9        5   1   1   5     0     176.167    -0.003   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -3.5838


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.331     4.915    11.905    -6.990     0.000    -3.584

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.813   -0.065    0.102   -0.167    0.000  3.938  0.068 
 O1 #5      C4 #4       2.929    0.724    1.465   -0.740    0.000  3.795  0.069 
 H2 #6      C4 #4       2.647    0.165    0.429   -0.264    0.000  3.276  0.033 
 H1 #7      C3 #3       2.664    0.517    0.909   -0.393    0.000  3.599  0.028 
 H1 #7      O1 #5       3.257   -0.033    0.053   -0.086    0.000  3.368  0.034 
 H1 #7      H2 #6       2.316    0.062    0.204   -0.142    0.000  2.792  0.021 
 H3 #8      C3 #3       3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H3 #8      O1 #5       2.545    0.486    0.910   -0.423    0.000  3.368  0.034 
 H3 #8      H2 #6       2.344    0.046    0.178   -0.132    0.000  2.792  0.021 
 H4 #9      C3 #3       2.700    0.435    0.796   -0.361    0.000  3.599  0.028 
 H4 #9      O1 #5       2.595    0.370    0.743   -0.373    0.000  3.368  0.034 
 H4 #9      H2 #6       2.936   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H5 #10     C1 #1       2.596    0.707    1.170   -0.463    0.000  3.599  0.028 
 H5 #10     O1 #5       3.270   -0.033    0.050   -0.084    0.000  3.368  0.034 
 H5 #10     H2 #6       2.354    0.041    0.170   -0.128    0.000  2.792  0.021 
 H5 #10     H1 #7       2.322    0.186    0.399   -0.213    0.000  2.970  0.022 
 H5 #10     H4 #9       2.943   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H6 #11     C1 #1       2.709    0.416    0.770   -0.353    0.000  3.599  0.028 
 H6 #11     O1 #5       2.588    0.384    0.764   -0.380    0.000  3.368  0.034 
 H6 #11     H2 #6       2.939   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H6 #11     H1 #7       3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H6 #11     H4 #9       2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H7 #12     N1 #2       3.443   -0.031    0.037   -0.068    0.000  3.489  0.031 
 H7 #12     H5 #10      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H7 #12     H6 #11      2.543    0.027    0.145   -0.118    0.000  2.970  0.022 
 H8 #13     N1 #2       2.786    0.191    0.460   -0.269    0.000  3.489  0.031 
 H8 #13     O1 #5       2.677    0.228    0.534   -0.306    0.000  3.368  0.034 
 H8 #13     H5 #10      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #13     H6 #11      2.511    0.039    0.168   -0.128    0.000  2.970  0.022 
 H9 #14     N1 #2       2.733    0.262    0.566   -0.304    0.000  3.489  0.031 
 H9 #14     O1 #5       3.280   -0.034    0.048   -0.082    0.000  3.368  0.034 
 H9 #14     H2 #6       2.446    0.008    0.108   -0.100    0.000  2.792  0.021 
 H9 #14     H5 #10      2.511    0.039    0.168   -0.129    0.000  2.970  0.022 
 H9 #14     H6 #11      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NH22A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 H1 #1        23    N1 #2        68    C3 #3         1    C4 #4         1
 O1 #5        32    H2 #6        23    H5 #7         5    H6 #8         5
 H7 #9         5    H8 #10        5    H9 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 H1 #1       HNOX   N1 #2       N3OX   C3 #3       CR     C4 #4       CR  
 O1 #5       OXN    H2 #6       HNOX   H5 #7       HC     H6 #8       HC  
 H7 #9       HC     H8 #10      HC     H9 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 H1 #1      0.360    N1 #2     -0.226    C3 #3      0.256    C4 #4      0.000
 O1 #5     -0.750    H2 #6      0.360    H5 #7      0.000    H6 #8      0.000
 H7 #9      0.000    H8 #10     0.000    H9 #11     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 H1 #1      0.000    N1 #2      0.000    C3 #3      0.000    C4 #4      0.000
 O1 #5      0.000    H2 #6      0.000    H5 #7      0.000    H6 #8      0.000
 H7 #9      0.000    H8 #10     0.000    H9 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -1.24400
 
 Bond Stretching          0.06467
 Angle Bending            0.78671
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.06258
 Bond Torsion
     Rotatable Bonds     -4.06881
     Ring Bonds           0.00000
     Total Torsion       -4.06881
 Nonbonded
     vdW Repulsion        5.58462
     vdW Attraction      -3.67377
     Net vdW              1.91085
 Electrostatic            0.00000
 
     RMS gradient =  1.25E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 H1 #1      N1 #2         23   68     0      1.038    1.038    0.000     0.000     5.899
 N1 #2      C3 #3         68    1     0      1.492    1.479    0.013     0.047     4.217
 N1 #2      O1 #5         68   32     0      1.352    1.348    0.004     0.005     4.398
 N1 #2      H2 #6         68   23     0      1.039    1.038    0.001     0.000     5.899
 C3 #3      C4 #4          1    1     0      1.514    1.508    0.006     0.010     4.258
 C3 #3      H5 #7          1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #3      H6 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #4      H7 #9          1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #4      H8 #10         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      H9 #11         1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.0647


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H1   N1 #2      C3    23   68    1    0     106.791    107.200     -0.409      0.003      0.772
 H1   N1 #2      O1    23   68   32    0     111.511    112.977     -1.466      0.031      0.659
 H1   N1 #2      H2    23   68   23    0     104.622    104.892     -0.270      0.001      0.650
 C3   N1 #2      O1     1   68   32    0     113.029    110.757      2.272      0.107      0.958
 C3   N1 #2      H2     1   68   23    0     107.583    107.200      0.383      0.002      0.772
 O1   N1 #2      H2    32   68   23    0     112.771    112.977     -0.206      0.001      0.659
 N1   C3 #3      C4    68    1    1    0     111.639    107.195      4.444      0.427      1.018
 N1   C3 #3      H5    68    1    5    0     104.818    103.817      1.001      0.016      0.748
 N1   C3 #3      H6    68    1    5    0     106.135    103.817      2.318      0.087      0.748
 C4   C3 #3      H5     1    1    5    0     111.327    110.549      0.778      0.008      0.636
 C4   C3 #3      H6     1    1    5    0     112.587    110.549      2.038      0.057      0.636
 H5   C3 #3      H6     5    1    5    0     109.935    108.836      1.099      0.014      0.516
 C3   C4 #4      H7     1    1    5    0     110.384    110.549     -0.165      0.000      0.636
 C3   C4 #4      H8     1    1    5    0     111.227    110.549      0.678      0.006      0.636
 C3   C4 #4      H9     1    1    5    0     110.930    110.549      0.381      0.002      0.636
 H7   C4 #4      H8     5    1    5    0     108.162    108.836     -0.674      0.005      0.516
 H7   C4 #4      H9     5    1    5    0     108.385    108.836     -0.451      0.002      0.516
 H8   C4 #4      H9     5    1    5    0     107.638    108.836     -1.198      0.016      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.7867


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H1   N1 #2      C3    23   68    1    0     106.791     -0.409      0.000      0.000      0.050
 C3   N1 #2      H1     1   68   23    0     106.791     -0.409      0.013     -0.004      0.285
 H1   N1 #2      O1    23   68   32    0     111.511     -1.466      0.000      0.000     -0.182
 O1   N1 #2      H1    32   68   23    0     111.511     -1.466      0.004     -0.008      0.504
 H1   N1 #2      H2    23   68   23    0     104.622     -0.270      0.000      0.000      0.145
 H2   N1 #2      H1    23   68   23    0     104.622     -0.270      0.001      0.000      0.145
 C3   N1 #2      O1     1   68   32    0     113.029      2.272      0.013     -0.003     -0.047
 O1   N1 #2      C3    32   68    1    0     113.029      2.272      0.004      0.012      0.503
 C3   N1 #2      H2     1   68   23    0     107.583      0.383      0.013      0.003      0.285
 H2   N1 #2      C3    23   68    1    0     107.583      0.383      0.001      0.000      0.050
 O1   N1 #2      H2    32   68   23    0     112.771     -0.206      0.004     -0.001      0.504
 H2   N1 #2      O1    23   68   32    0     112.771     -0.206      0.001      0.000     -0.182
 N1   C3 #3      C4    68    1    1    0     111.639      4.444      0.013      0.018      0.125
 C4   C3 #3      N1     1    1   68    0     111.639      4.444      0.006      0.012      0.186
 N1   C3 #3      H5    68    1    5    0     104.818      1.001      0.013      0.007      0.216
 H5   C3 #3      N1     5    1   68    0     104.818      1.001      0.001      0.000      0.041
 N1   C3 #3      H6    68    1    5    0     106.135      2.318      0.013      0.016      0.216
 H6   C3 #3      N1     5    1   68    0     106.135      2.318      0.001      0.000      0.041
 C4   C3 #3      H5     1    1    5    0     111.327      0.778      0.006      0.002      0.227
 H5   C3 #3      C4     5    1    1    0     111.327      0.778      0.001      0.000      0.070
 C4   C3 #3      H6     1    1    5    0     112.587      2.038      0.006      0.007      0.227
 H6   C3 #3      C4     5    1    1    0     112.587      2.038      0.001      0.000      0.070
 H5   C3 #3      H6     5    1    5    0     109.935      1.099      0.001      0.000      0.115
 H6   C3 #3      H5     5    1    5    0     109.935      1.099      0.001      0.000      0.115
 C3   C4 #4      H7     1    1    5    0     110.384     -0.165      0.006     -0.001      0.227
 H7   C4 #4      C3     5    1    1    0     110.384     -0.165      0.001      0.000      0.070
 C3   C4 #4      H8     1    1    5    0     111.227      0.678      0.006      0.002      0.227
 H8   C4 #4      C3     5    1    1    0     111.227      0.678      0.002      0.000      0.070
 C3   C4 #4      H9     1    1    5    0     110.930      0.381      0.006      0.001      0.227
 H9   C4 #4      C3     5    1    1    0     110.930      0.381      0.002      0.000      0.070
 H7   C4 #4      H8     5    1    5    0     108.162     -0.674      0.001      0.000      0.115
 H8   C4 #4      H7     5    1    5    0     108.162     -0.674      0.002      0.000      0.115
 H7   C4 #4      H9     5    1    5    0     108.385     -0.451      0.001      0.000      0.115
 H9   C4 #4      H7     5    1    5    0     108.385     -0.451      0.002      0.000      0.115
 H8   C4 #4      H9     5    1    5    0     107.638     -1.198      0.002     -0.001      0.115
 H9   C4 #4      H8     5    1    5    0     107.638     -1.198      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0626


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H1   N1 #2      C3 #3      C4       23  68   1   1     0    -171.362     0.037   0.373   0.153   0.635
 H1   N1 #2      C3 #3      H5       23  68   1   5     0     -50.719    -0.383  -0.361  -0.202   0.560
 H1   N1 #2      C3 #3      H6       23  68   1   5     0      65.619    -0.411  -0.361  -0.202   0.560
 N1   C3 #3      C4 #4      H7       68   1   1   5     0     177.088     0.001   0.000   0.000   0.136
 N1   C3 #3      C4 #4      H8       68   1   1   5     0     -62.843     0.001   0.000   0.000   0.136
 N1   C3 #3      C4 #4      H9       68   1   1   5     0      56.931     0.001   0.000   0.000   0.136
 C4   C3 #3      N1 #2      O1        1   1  68  32     0      65.652    -0.202  -0.090  -0.169   0.075
 C4   C3 #3      N1 #2      H2        1   1  68  23     0     -59.509     0.395   0.373   0.153   0.635
 O1   N1 #2      C3 #3      H5       32  68   1   5     0    -173.706     0.005   0.072   0.218   0.093
 O1   N1 #2      C3 #3      H6       32  68   1   5     0     -57.368     0.210   0.072   0.218   0.093
 H2   N1 #2      C3 #3      H5       23  68   1   5     0      61.133    -0.422  -0.361  -0.202   0.560
 H2   N1 #2      C3 #3      H6       23  68   1   5     0     177.471     0.002  -0.361  -0.202   0.560
 H5   C3 #3      C4 #4      H7        5   1   1   5     0      60.328    -0.834   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H8        5   1   1   5     0    -179.603     0.000   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H9        5   1   1   5     0     -59.829    -0.823   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H7        5   1   1   5     0     -63.648    -0.905   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H8        5   1   1   5     0      56.422    -0.739   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H9        5   1   1   5     0     176.196    -0.003   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.0688


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -2.158     1.911     5.585    -3.674     0.000    -4.069

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      H1 #1       3.354   -0.032    0.024   -0.057    0.000  3.276  0.033 
 O1 #5      C4 #4       2.955    0.633    1.332   -0.699    0.000  3.795  0.069 
 H2 #6      C4 #4       2.671    0.139    0.388   -0.249    0.000  3.276  0.033 
 H5 #7      H1 #1       2.250    0.110    0.281   -0.171    0.000  2.792  0.021 
 H5 #7      O1 #5       3.252   -0.033    0.054   -0.087    0.000  3.368  0.034 
 H5 #7      H2 #6       2.331    0.053    0.190   -0.136    0.000  2.792  0.021 
 H6 #8      H1 #1       2.371    0.034    0.156   -0.122    0.000  2.792  0.021 
 H6 #8      O1 #5       2.578    0.407    0.796   -0.390    0.000  3.368  0.034 
 H6 #8      H2 #6       2.935   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H7 #9      N1 #2       3.434   -0.031    0.038   -0.069    0.000  3.489  0.031 
 H7 #9      H5 #7       2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H7 #9      H6 #8       2.552    0.024    0.139   -0.116    0.000  2.970  0.022 
 H8 #10     N1 #2       2.779    0.199    0.472   -0.273    0.000  3.489  0.031 
 H8 #10     O1 #5       2.713    0.181    0.462   -0.281    0.000  3.368  0.034 
 H8 #10     H5 #7       3.080   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #10     H6 #8       2.520    0.035    0.161   -0.126    0.000  2.970  0.022 
 H9 #11     N1 #2       2.729    0.267    0.574   -0.307    0.000  3.489  0.031 
 H9 #11     O1 #5       3.311   -0.034    0.043   -0.077    0.000  3.368  0.034 
 H9 #11     H2 #6       2.476    0.001    0.094   -0.093    0.000  2.792  0.021 
 H9 #11     H5 #7       2.518    0.036    0.163   -0.126    0.000  2.970  0.022 
 H9 #11     H6 #8       3.087   -0.020    0.013   -0.033    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NH23A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 H1 #1        23    N1 #2         8    C3 #3         1    C4 #4         1
 O1 #5         6    H4 #6         5    H5 #7         5    H6 #8         5
 H7 #9         5    H8 #10        5    H9 #11       21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 H1 #1       HNR    N1 #2       NR     C3 #3       CR     C4 #4       CR  
 O1 #5       -O-    H4 #6       HC     H5 #7       HC     H6 #8       HC  
 H7 #9       HC     H8 #10      HC     H9 #11      HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 H1 #1      0.360    N1 #2     -0.730    C3 #3      0.270    C4 #4      0.000
 O1 #5     -0.300    H4 #6      0.000    H5 #7      0.000    H6 #8      0.000
 H7 #9      0.000    H8 #10     0.000    H9 #11     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 H1 #1      0.000    N1 #2      0.000    C3 #3      0.000    C4 #4      0.000
 O1 #5      0.000    H4 #6      0.000    H5 #7      0.000    H6 #8      0.000
 H7 #9      0.000    H8 #10     0.000    H9 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     17.23512
 
 Bond Stretching          0.17562
 Angle Bending            0.80089
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.06726
 Bond Torsion
     Rotatable Bonds     -8.89325
     Ring Bonds           0.00000
     Total Torsion       -8.89325
 Nonbonded
     vdW Repulsion        5.86698
     vdW Attraction      -3.67464
     Net vdW              2.19234
 Electrostatic           22.89225
 
     RMS gradient =  2.63E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 H1 #1      N1 #2         23    8     0      1.024    1.019    0.005     0.011     6.490
 N1 #2      C3 #3          8    1     0      1.465    1.451    0.014     0.074     5.084
 N1 #2      O1 #5          8    6     0      1.455    1.450    0.005     0.010     5.059
 C3 #3      C4 #4          1    1     0      1.522    1.508    0.014     0.055     4.258
 C3 #3      H4 #6          1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #3      H5 #7          1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H6 #8          1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #4      H7 #9          1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H8 #10         1    5     0      1.095    1.093    0.002     0.001     4.766
 O1 #5      H9 #11         6   21     0      0.977    0.972    0.005     0.016     7.794

      TOTAL BOND STRAIN ENERGY =     0.1756


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H1   N1 #2      C3    23    8    1    0     108.673    109.062     -0.389      0.003      0.763
 H1   N1 #2      O1    23    8    6    0     101.918    100.510      1.408      0.037      0.861
 C3   N1 #2      O1     1    8    6    0     105.885    102.829      3.056      0.260      1.297
 N1   C3 #3      C4     8    1    1    0     111.874    108.290      3.584      0.213      0.777
 N1   C3 #3      H4     8    1    5    0     110.508    110.297      0.211      0.001      0.653
 N1   C3 #3      H5     8    1    5    0     108.265    110.297     -2.032      0.060      0.653
 C4   C3 #3      H4     1    1    5    0     110.160    110.549     -0.389      0.002      0.636
 C4   C3 #3      H5     1    1    5    0     108.796    110.549     -1.753      0.043      0.636
 H4   C3 #3      H5     5    1    5    0     107.085    108.836     -1.751      0.035      0.516
 C3   C4 #4      H6     1    1    5    0     110.026    110.549     -0.523      0.004      0.636
 C3   C4 #4      H7     1    1    5    0     111.098    110.549      0.549      0.004      0.636
 C3   C4 #4      H8     1    1    5    0     111.668    110.549      1.119      0.017      0.636
 H6   C4 #4      H7     5    1    5    0     107.867    108.836     -0.969      0.011      0.516
 H6   C4 #4      H8     5    1    5    0     107.766    108.836     -1.070      0.013      0.516
 H7   C4 #4      H8     5    1    5    0     108.276    108.836     -0.560      0.004      0.516
 N1   O1 #5      H9     8    6   21    0     101.701     99.409      2.292      0.094      0.832

     TOTAL ANGLE STRAIN ENERGY =     0.8009


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H1   N1 #2      C3    23    8    1    0     108.673     -0.389      0.005     -0.001      0.135
 C3   N1 #2      H1     1    8   23    0     108.673     -0.389      0.014     -0.004      0.309
 H1   N1 #2      O1    23    8    6    0     101.918      1.408      0.005      0.000      0.020
 O1   N1 #2      H1     6    8   23    0     101.918      1.408      0.005      0.008      0.418
 C3   N1 #2      O1     1    8    6    0     105.885      3.056      0.014      0.024      0.212
 O1   N1 #2      C3     6    8    1    0     105.885      3.056      0.005      0.014      0.354
 N1   C3 #3      C4     8    1    1    0     111.874      3.584      0.014      0.037      0.282
 C4   C3 #3      N1     1    1    8    0     111.874      3.584      0.014      0.017      0.136
 N1   C3 #3      H4     8    1    5    0     110.508      0.211      0.014      0.003      0.358
 H4   C3 #3      N1     5    1    8    0     110.508      0.211      0.003      0.000      0.027
 N1   C3 #3      H5     8    1    5    0     108.265     -2.032      0.014     -0.026      0.358
 H5   C3 #3      N1     5    1    8    0     108.265     -2.032      0.002      0.000      0.027
 C4   C3 #3      H4     1    1    5    0     110.160     -0.389      0.014     -0.003      0.227
 H4   C3 #3      C4     5    1    1    0     110.160     -0.389      0.003      0.000      0.070
 C4   C3 #3      H5     1    1    5    0     108.796     -1.753      0.014     -0.014      0.227
 H5   C3 #3      C4     5    1    1    0     108.796     -1.753      0.002     -0.001      0.070
 H4   C3 #3      H5     5    1    5    0     107.085     -1.751      0.003     -0.002      0.115
 H5   C3 #3      H4     5    1    5    0     107.085     -1.751      0.002     -0.001      0.115
 C3   C4 #4      H6     1    1    5    0     110.026     -0.523      0.014     -0.004      0.227
 H6   C4 #4      C3     5    1    1    0     110.026     -0.523      0.002      0.000      0.070
 C3   C4 #4      H7     1    1    5    0     111.098      0.549      0.014      0.004      0.227
 H7   C4 #4      C3     5    1    1    0     111.098      0.549      0.002      0.000      0.070
 C3   C4 #4      H8     1    1    5    0     111.668      1.119      0.014      0.009      0.227
 H8   C4 #4      C3     5    1    1    0     111.668      1.119      0.002      0.000      0.070
 H6   C4 #4      H7     5    1    5    0     107.867     -0.969      0.002     -0.001      0.115
 H7   C4 #4      H6     5    1    5    0     107.867     -0.969      0.002     -0.001      0.115
 H6   C4 #4      H8     5    1    5    0     107.766     -1.070      0.002     -0.001      0.115
 H8   C4 #4      H6     5    1    5    0     107.766     -1.070      0.002     -0.001      0.115
 H7   C4 #4      H8     5    1    5    0     108.276     -0.560      0.002      0.000      0.115
 H8   C4 #4      H7     5    1    5    0     108.276     -0.560      0.002      0.000      0.115
 N1   O1 #5      H9     8    6   21    0     101.701      2.292      0.005      0.009      0.304
 H9   O1 #5      N1    21    6    8    0     101.701      2.292      0.005      0.002      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0673


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 H1   N1   C3   O1 #5         23  8  1  6        65.549       0.000      0.000
 H1   N1   O1   C3 #3         23  8  6  1       -61.812       0.000      0.000
 C3   N1   O1   H1 #1          1  8  6 23        63.720       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H1   N1 #2      C3 #3      C4       23   8   1   1     0    -178.496     0.001  -0.428   0.323   0.280
 H1   N1 #2      C3 #3      H4       23   8   1   5     0     -55.356    -0.412  -0.152  -0.440   0.357
 H1   N1 #2      C3 #3      H5       23   8   1   5     0      61.629    -0.452  -0.152  -0.440   0.357
 H1   N1 #2      O1 #5      H9       23   8   6  21     0    -120.954    -1.474   1.503  -1.853  -0.476
 N1   C3 #3      C4 #4      H6        8   1   1   5     0    -176.704    -0.002  -0.744  -1.235   0.337
 N1   C3 #3      C4 #4      H7        8   1   1   5     0     -57.321    -1.446  -0.744  -1.235   0.337
 N1   C3 #3      C4 #4      H8        8   1   1   5     0      63.674    -1.526  -0.744  -1.235   0.337
 C3   N1 #2      O1 #5      H9        1   8   6  21     0     125.451    -0.695   0.261  -0.330  -0.542
 C4   C3 #3      N1 #2      O1        1   1   8   6     0     -69.662    -0.018  -0.608   0.339   1.496
 O1   N1 #2      C3 #3      H4        6   8   1   5     0      53.477     0.386   0.598  -0.158   0.399
 O1   N1 #2      C3 #3      H5        6   8   1   5     0     170.462     0.024   0.598  -0.158   0.399
 H4   C3 #3      C4 #4      H6        5   1   1   5     0      59.959    -0.826   0.284  -1.386   0.314
 H4   C3 #3      C4 #4      H7        5   1   1   5     0     179.342     0.000   0.284  -1.386   0.314
 H4   C3 #3      C4 #4      H8        5   1   1   5     0     -59.663    -0.819   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H6        5   1   1   5     0     -57.141    -0.757   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H7        5   1   1   5     0      62.242    -0.876   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H8        5   1   1   5     0    -176.763    -0.002   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -8.8932


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.191     2.192     5.867    -3.675    22.892    -8.893

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      H1 #1       3.353   -0.032    0.025   -0.057    0.000  3.276  0.033 
 O1 #5      C4 #4       2.913    0.701    1.425   -0.723    0.000  3.771  0.068 
 H4 #6      H1 #1       2.367    0.036    0.159   -0.124    0.000  2.792  0.021 
 H4 #6      O1 #5       2.521    0.475    0.899   -0.424    0.000  3.325  0.035 
 H5 #7      H1 #1       2.373    0.033    0.155   -0.122    0.000  2.792  0.021 
 H5 #7      O1 #5       3.284   -0.035    0.041   -0.077    0.000  3.325  0.035 
 H6 #8      N1 #2       3.416   -0.020    0.068   -0.088    0.000  3.667  0.028 
 H6 #8      H4 #6       2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H6 #8      H5 #7       2.457    0.067    0.215   -0.148    0.000  2.970  0.022 
 H7 #9      N1 #2       2.730    0.475    0.850   -0.374    0.000  3.667  0.028 
 H7 #9      O1 #5       3.351   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H7 #9      H4 #6       3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #9      H5 #7       2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H8 #10     N1 #2       2.787    0.361    0.689   -0.328    0.000  3.667  0.028 
 H8 #10     O1 #5       2.645    0.231    0.543   -0.312    0.000  3.325  0.035 
 H8 #10     H4 #6       2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H8 #10     H5 #7       3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H9 #11     H1 #1       2.527   -0.021    0.033   -0.054   13.919  2.614  0.022 
 H9 #11     C3 #3       2.948   -0.008    0.123   -0.132    8.973  3.276  0.033 
 H9 #11     C4 #4       3.211   -0.033    0.043   -0.075    0.000  3.276  0.033 
 H9 #11     H8 #10      2.849   -0.021    0.016   -0.037    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: OH10A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    O3 #3         6    H4 #4         5
 H5 #5         5    H6 #6         5    H7 #7        29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    O3 #3       OC=C   H4 #4       HC  
 H5 #5       HC     H6 #6       HC     H7 #7       HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.300    C2 #2     -0.073    O3 #3     -0.527    H4 #4      0.150
 H5 #5      0.150    H6 #6      0.150    H7 #7      0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    O3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.51461
 
 Bond Stretching          0.03172
 Angle Bending            0.62798
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.08562
 Bond Torsion
     Rotatable Bonds      0.67200
     Ring Bonds           0.00000
     Total Torsion        0.67200
 Nonbonded
     vdW Repulsion        1.46733
     vdW Attraction      -0.94428
     Net vdW              0.52305
 Electrostatic           -0.25451
 
     RMS gradient =  2.14E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.331    1.333   -0.002     0.002     9.505
 C1 #1      H4 #4          2    5     0      1.084    1.083    0.001     0.000     5.170
 C1 #1      H5 #5          2    5     0      1.085    1.083    0.002     0.002     5.170
 C2 #2      O3 #3          2    6     0      1.365    1.373   -0.008     0.028     5.520
 C2 #2      H6 #6          2    5     0      1.082    1.083   -0.001     0.000     5.170
 O3 #3      H7 #7          6   29     0      0.973    0.973    0.000     0.000     7.839

      TOTAL BOND STRAIN ENERGY =     0.0317


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H4     2    2    5    0     121.142    121.004      0.138      0.000      0.535
 C2   C1 #1      H5     2    2    5    0     120.693    121.004     -0.311      0.001      0.535
 H4   C1 #1      H5     5    2    5    0     118.164    119.523     -1.359      0.015      0.365
 C1   C2 #2      O3     2    2    6    0     121.728    121.267      0.461      0.005      1.117
 C1   C2 #2      H6     2    2    5    0     123.775    121.004      2.771      0.088      0.535
 O3   C2 #2      H6     6    2    5    0     114.497    108.757      5.740      0.408      0.589
 C2   O3 #3      H7     2    6   29    0     108.227    105.727      2.500      0.110      0.816

     TOTAL ANGLE STRAIN ENERGY =     0.6280


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H4     2    2    5    0     121.142      0.138     -0.002      0.000      0.207
 H4   C1 #1      C2     5    2    2    0     121.142      0.138      0.001      0.000      0.157
 C2   C1 #1      H5     2    2    5    0     120.693     -0.311     -0.002      0.000      0.207
 H5   C1 #1      C2     5    2    2    0     120.693     -0.311      0.002      0.000      0.157
 H4   C1 #1      H5     5    2    5    0     118.164     -1.359      0.001      0.000      0.140
 H5   C1 #1      H4     5    2    5    0     118.164     -1.359      0.002     -0.001      0.140
 C1   C2 #2      O3     2    2    6    0     121.728      0.461     -0.002      0.000      0.118
 O3   C2 #2      C1     6    2    2    0     121.728      0.461     -0.008     -0.006      0.576
 C1   C2 #2      H6     2    2    5    0     123.775      2.771     -0.002     -0.002      0.207
 H6   C2 #2      C1     5    2    2    0     123.775      2.771     -0.001     -0.001      0.157
 O3   C2 #2      H6     6    2    5    0     114.497      5.740     -0.008     -0.060      0.502
 H6   C2 #2      O3     5    2    6    0     114.497      5.740     -0.001     -0.002      0.213
 C2   O3 #3      H7     2    6   29    0     108.227      2.500     -0.008     -0.013      0.259
 H7   O3 #3      C2    29    6    2    0     108.227      2.500      0.000      0.000      0.163

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0856


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   H4   H5 #5          2  2  5  5         0.000       0.000      0.006
 C2   C1   H5   H4 #4          2  2  5  5         0.000       0.000      0.006
 H4   C1   H5   C2 #2          5  2  5  2         0.000       0.000      0.006
 C1   C2   O3   H6 #6          2  2  6  5         0.000       0.000      0.027
 C1   C2   H6   O3 #3          2  2  5  6         0.000       0.000      0.027
 O3   C2   H6   C1 #1          6  2  5  2         0.000       0.000      0.027

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      O3 #3      H7        2   2   6  29     0    -180.000     0.000  -0.215   2.810  -0.456
 O3   C2 #2      C1 #1      H4        6   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 O3   C2 #2      C1 #1      H5        6   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H4   C1 #1      C2 #2      H6        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 H5   C1 #1      C2 #2      H6        5   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 H6   C2 #2      O3 #3      H7        5   2   6  29     0       0.000     0.672   0.216   2.808   0.456

   TOTAL TORSION STRAIN ENERGY =     0.6720


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.941     0.523     1.467    -0.944    -0.255     0.672

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      O3 #3       3.342   -0.035    0.033   -0.068   -5.800  3.325  0.035 
 H5 #5      O3 #3       2.613    0.281    0.618   -0.337   -7.389  3.325  0.035 
 H6 #6      H4 #4       2.494    0.047    0.182   -0.134    2.203  2.970  0.022 
 H6 #6      H5 #5       3.089   -0.020    0.013   -0.033    1.785  2.970  0.022 
 H7 #7      C1 #1       3.138   -0.020    0.087   -0.106  -10.548  3.403  0.031 
 H7 #7      H6 #6       2.119    0.281    0.533   -0.252    7.751  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SR01A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    H2 #2        71    H3 #3        71
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      H2 #2       HS     H3 #3       HS  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.360    H2 #2      0.180    H3 #3      0.180
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    H2 #2      0.000    H3 #3      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.00000
 
 Bond Stretching          0.00000
 Angle Bending            0.00000
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00000
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  8.05E-04 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      H2 #2         15   71     0      1.341    1.341    0.000     0.000     4.014
 S1 #1      H3 #3         15   71     0      1.341    1.341    0.000     0.000     4.014

      TOTAL BOND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H2   S1 #1      H3    71   15   71    0      93.377     93.377      0.000      0.000      0.734

     TOTAL ANGLE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H2   S1 #1      H3    71   15   71    0      93.377      0.000      0.000      0.000      0.045
 H3   S1 #1      H2    71   15   71    0      93.377      0.000      0.000      0.000      0.045

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SR05A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        15    C3 #3         1    H4 #4        71
 H5 #5         5    H6 #6         5    H7 #7         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S      C3 #3       CR     H4 #4       HS  
 H5 #5       HC     H6 #6       HC     H7 #7       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.180    S2 #2     -0.230    C3 #3      0.230    H4 #4      0.180
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    C3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -3.28926
 
 Bond Stretching          0.00751
 Angle Bending            0.11523
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00823
 Bond Torsion
     Rotatable Bonds     -6.80131
     Ring Bonds           0.00000
     Total Torsion       -6.80131
 Nonbonded
     vdW Repulsion        1.31357
     vdW Attraction      -0.90155
     Net vdW              0.41202
 Electrostatic            2.96906
 
     RMS gradient =  1.54E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      S2 #2         15   15     0      2.054    2.050    0.004     0.003     2.531
 S1 #1      H4 #4         15   71     0      1.342    1.341    0.001     0.000     4.014
 S2 #2      C3 #3         15    1     0      1.810    1.805    0.005     0.004     2.893
 C3 #3      H5 #5          1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H6 #6          1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H7 #7          1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.0075


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      H4    15   15   71    0      99.577     99.239      0.338      0.002      0.787
 S1   S2 #2      C3    15   15    1    0     101.759    100.316      1.443      0.062      1.377
 S2   C3 #3      H5    15    1    5    0     109.001    109.609     -0.608      0.005      0.576
 S2   C3 #3      H6    15    1    5    0     110.620    109.609      1.011      0.013      0.576
 S2   C3 #3      H7    15    1    5    0     110.611    109.609      1.002      0.013      0.576
 H5   C3 #3      H6     5    1    5    0     108.290    108.836     -0.546      0.003      0.516
 H5   C3 #3      H7     5    1    5    0     108.290    108.836     -0.546      0.003      0.516
 H6   C3 #3      H7     5    1    5    0     109.960    108.836      1.124      0.014      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.1152


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   S1 #1      H4    15   15   71    0      99.577      0.338      0.004      0.001      0.172
 H4   S1 #1      S2    71   15   15    0      99.577      0.338      0.001      0.000     -0.068
 S1   S2 #2      C3    15   15    1    0     101.759      1.443      0.004      0.003      0.238
 C3   S2 #2      S1     1   15   15    0     101.759      1.443      0.005      0.000      0.012
 S2   C3 #3      H5    15    1    5    0     109.001     -0.608      0.005     -0.002      0.255
 H5   C3 #3      S2     5    1   15    0     109.001     -0.608      0.000      0.000      0.018
 S2   C3 #3      H6    15    1    5    0     110.620      1.011      0.005      0.003      0.255
 H6   C3 #3      S2     5    1   15    0     110.620      1.011      0.000      0.000      0.018
 S2   C3 #3      H7    15    1    5    0     110.611      1.002      0.005      0.003      0.255
 H7   C3 #3      S2     5    1   15    0     110.611      1.002      0.000      0.000      0.018
 H5   C3 #3      H6     5    1    5    0     108.290     -0.546      0.000      0.000      0.115
 H6   C3 #3      H5     5    1    5    0     108.290     -0.546      0.000      0.000      0.115
 H5   C3 #3      H7     5    1    5    0     108.290     -0.546      0.000      0.000      0.115
 H7   C3 #3      H5     5    1    5    0     108.290     -0.546      0.000      0.000      0.115
 H6   C3 #3      H7     5    1    5    0     109.960      1.124      0.000      0.000      0.115
 H7   C3 #3      H6     5    1    5    0     109.960      1.124      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0082


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   S2 #2      C3 #3      H5       15  15   1   5     0    -179.972     0.000   1.555  -0.323   0.456
 S1   S2 #2      C3 #3      H6       15  15   1   5     0      61.068     0.907   1.555  -0.323   0.456
 S1   S2 #2      C3 #3      H7       15  15   1   5     0     -61.017     0.907   1.555  -0.323   0.456
 C3   S2 #2      S1 #1      H4        1  15  15  71     0      87.861    -8.615  -1.088  -8.245   0.411

   TOTAL TORSION STRAIN ENERGY =    -6.8013


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.420     0.412     1.314    -0.902     2.969    -6.801

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      C3 #3       3.423   -0.031    0.019   -0.050    2.969  3.276  0.033 
 H5 #5      S1 #1       3.994   -0.044    0.036   -0.080    0.000  3.929  0.044 
 H6 #6      S1 #1       3.151    0.254    0.626   -0.373    0.000  3.929  0.044 
 H7 #7      S1 #1       3.150    0.254    0.628   -0.373    0.000  3.929  0.044 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SR07A

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    S1 #4        15
 C5 #5        37    H6 #6         5    C7 #7        37    H8 #8         5
 H9 #9        71    C10 #10      37    H11 #11       5    H12 #12       5
 H13 #13       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     S1 #4       S   
 C5 #5       CB     H6 #6       HC     C7 #7       CB     H8 #8       HC  
 H9 #9       HS     C10 #10     CB     H11 #11     HC     H12 #12     HC  
 H13 #13     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.102    C2 #2     -0.150    C3 #3     -0.150    S1 #4     -0.281
 C5 #5     -0.150    H6 #6      0.150    C7 #7     -0.150    H8 #8      0.150
 H9 #9      0.180    C10 #10   -0.150    H11 #11    0.150    H12 #12    0.150
 H13 #13    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    S1 #4      0.000
 C5 #5      0.000    H6 #6      0.000    C7 #7      0.000    H8 #8      0.000
 H9 #9      0.000    C10 #10    0.000    H11 #11    0.000    H12 #12    0.000
 H13 #13    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.91164
 
 Bond Stretching          1.20492
 Angle Bending            0.11039
 Out-of-Plane Bending     0.00101
 Stretch-Bend            -0.16245
 Bond Torsion
     Rotatable Bonds      0.68703
     Ring Bonds           0.00541
     Total Torsion        0.69243
 Nonbonded
     vdW Repulsion       23.33533
     vdW Attraction     -10.00390
     Net vdW             13.33143
 Electrostatic           -2.26609
 
     RMS gradient =  1.91E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.398    1.374    0.024     0.218     5.573
 C1 #1      C3 #3         37   37     0      1.398    1.374    0.024     0.212     5.573
 C1 #1      S1 #4         37   15     0      1.779    1.765    0.014     0.051     3.565
 C2 #2      C5 #5         37   37     0      1.397    1.374    0.023     0.200     5.573
 C2 #2      H6 #6         37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #3      C7 #7         37   37     0      1.397    1.374    0.023     0.196     5.573
 C3 #3      H8 #8         37    5     0      1.087    1.084    0.003     0.004     5.306
 S1 #4      H9 #9         15   71     0      1.341    1.341    0.000     0.000     4.014
 C5 #5      C10 #10       37   37     0      1.394    1.374    0.020     0.156     5.573
 C5 #5      H11 #11       37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #7      C10 #10       37   37     0      1.394    1.374    0.020     0.154     5.573
 C7 #7      H12 #12       37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #10    H13 #13       37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     1.2049


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    37   37   37    0     119.500    119.977     -0.477      0.003      0.669
 C2   C1 #1      S1    37   37   15    0     120.706    121.037     -0.331      0.002      0.755
 C3   C1 #1      S1    37   37   15    0     119.789    121.037     -1.248      0.026      0.755
 C1   C2 #2      C5    37   37   37    0     120.207    119.977      0.230      0.001      0.669
 C1   C2 #2      H6    37   37    5    0     120.724    120.571      0.153      0.000      0.563
 C5   C2 #2      H6    37   37    5    0     119.068    120.571     -1.503      0.028      0.563
 C1   C3 #3      C7    37   37   37    0     120.259    119.977      0.282      0.001      0.669
 C1   C3 #3      H8    37   37    5    0     120.464    120.571     -0.107      0.000      0.563
 C7   C3 #3      H8    37   37    5    0     119.277    120.571     -1.294      0.021      0.563
 C1   S1 #4      H9    37   15   71    0      96.620     96.222      0.398      0.003      0.813
 C2   C5 #5      C10   37   37   37    0     120.053    119.977      0.076      0.000      0.669
 C2   C5 #5      H11   37   37    5    0     119.968    120.571     -0.603      0.005      0.563
 C10  C5 #5      H11   37   37    5    0     119.979    120.571     -0.592      0.004      0.563
 C3   C7 #7      C10   37   37   37    0     120.026    119.977      0.049      0.000      0.669
 C3   C7 #7      H12   37   37    5    0     119.919    120.571     -0.652      0.005      0.563
 C10  C7 #7      H12   37   37    5    0     120.055    120.571     -0.516      0.003      0.563
 C5   C10 #10    C7    37   37   37    0     119.953    119.977     -0.024      0.000      0.669
 C5   C10 #10    H13   37   37    5    0     120.039    120.571     -0.532      0.004      0.563
 C7   C10 #10    H13   37   37    5    0     120.008    120.571     -0.563      0.004      0.563

     TOTAL ANGLE STRAIN ENERGY =     0.1104


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    37   37   37    0     119.500     -0.477      0.024      0.012     -0.411
 C3   C1 #1      C2    37   37   37    0     119.500     -0.477      0.024      0.012     -0.411
 C2   C1 #1      S1    37   37   15    0     120.706     -0.331      0.024     -0.005      0.259
 S1   C1 #1      C2    15   37   37    0     120.706     -0.331      0.014     -0.008      0.650
 C3   C1 #1      S1    37   37   15    0     119.789     -1.248      0.024     -0.019      0.259
 S1   C1 #1      C3    15   37   37    0     119.789     -1.248      0.014     -0.029      0.650
 C1   C2 #2      C5    37   37   37    0     120.207      0.230      0.024     -0.006     -0.411
 C5   C2 #2      C1    37   37   37    0     120.207      0.230      0.023     -0.005     -0.411
 C1   C2 #2      H6    37   37    5    0     120.724      0.153      0.024      0.002      0.250
 H6   C2 #2      C1     5   37   37    0     120.724      0.153      0.003      0.000      0.279
 C5   C2 #2      H6    37   37    5    0     119.068     -1.503      0.023     -0.022      0.250
 H6   C2 #2      C5     5   37   37    0     119.068     -1.503      0.003     -0.003      0.279
 C1   C3 #3      C7    37   37   37    0     120.259      0.282      0.024     -0.007     -0.411
 C7   C3 #3      C1    37   37   37    0     120.259      0.282      0.023     -0.007     -0.411
 C1   C3 #3      H8    37   37    5    0     120.464     -0.107      0.024     -0.002      0.250
 H8   C3 #3      C1     5   37   37    0     120.464     -0.107      0.003      0.000      0.279
 C7   C3 #3      H8    37   37    5    0     119.277     -1.294      0.023     -0.018      0.250
 H8   C3 #3      C7     5   37   37    0     119.277     -1.294      0.003     -0.003      0.279
 C1   S1 #4      H9    37   15   71    0      96.620      0.398      0.014      0.003      0.187
 H9   S1 #4      C1    71   15   37    0      96.620      0.398      0.000      0.000     -0.027
 C2   C5 #5      C10   37   37   37    0     120.053      0.076      0.023     -0.002     -0.411
 C10  C5 #5      C2    37   37   37    0     120.053      0.076      0.020     -0.002     -0.411
 C2   C5 #5      H11   37   37    5    0     119.968     -0.603      0.023     -0.009      0.250
 H11  C5 #5      C2     5   37   37    0     119.968     -0.603      0.003     -0.001      0.279
 C10  C5 #5      H11   37   37    5    0     119.979     -0.592      0.020     -0.007      0.250
 H11  C5 #5      C10    5   37   37    0     119.979     -0.592      0.003     -0.001      0.279
 C3   C7 #7      C10   37   37   37    0     120.026      0.049      0.023     -0.001     -0.411
 C10  C7 #7      C3    37   37   37    0     120.026      0.049      0.020     -0.001     -0.411
 C3   C7 #7      H12   37   37    5    0     119.919     -0.652      0.023     -0.009      0.250
 H12  C7 #7      C3     5   37   37    0     119.919     -0.652      0.003     -0.001      0.279
 C10  C7 #7      H12   37   37    5    0     120.055     -0.516      0.020     -0.006      0.250
 H12  C7 #7      C10    5   37   37    0     120.055     -0.516      0.003     -0.001      0.279
 C5   C10 #10    C7    37   37   37    0     119.953     -0.024      0.020      0.001     -0.411
 C7   C10 #10    C5    37   37   37    0     119.953     -0.024      0.020      0.001     -0.411
 C5   C10 #10    H13   37   37    5    0     120.039     -0.532      0.020     -0.007      0.250
 H13  C10 #10    C5     5   37   37    0     120.039     -0.532      0.003     -0.001      0.279
 C7   C10 #10    H13   37   37    5    0     120.008     -0.563      0.020     -0.007      0.250
 H13  C10 #10    C7     5   37   37    0     120.008     -0.563      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1624


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   S1 #4         37 37 37 15        -0.720       0.000      0.025
 C2   C1   S1   C3 #3         37 37 15 37         0.729       0.000      0.025
 C3   C1   S1   C2 #2         37 37 15 37        -0.722       0.000      0.025
 C1   C2   C5   H6 #6         37 37 37  5         0.286       0.000      0.015
 C1   C2   H6   C5 #5         37 37  5 37        -0.288       0.000      0.015
 C5   C2   H6   C1 #1         37 37  5 37         0.283       0.000      0.015
 C1   C3   C7   H8 #8         37 37 37  5         0.000       0.000      0.015
 C1   C3   H8   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C3   H8   C1 #1         37 37  5 37         0.000       0.000      0.015
 C2   C5   C10  H11 #11       37 37 37  5         0.173       0.000      0.015
 C2   C5   H11  C10 #10       37 37  5 37        -0.173       0.000      0.015
 C10  C5   H11  C2 #2         37 37  5 37         0.173       0.000      0.015
 C3   C7   C10  H12 #12       37 37 37  5        -0.100       0.000      0.015
 C3   C7   H12  C10 #10       37 37  5 37         0.100       0.000      0.015
 C10  C7   H12  C3 #3         37 37  5 37        -0.100       0.000      0.015
 C5   C10  C7   H13 #13       37 37 37  5         0.184       0.000      0.015
 C5   C10  H13  C7 #7         37 37  5 37        -0.184       0.000      0.015
 C7   C10  H13  C5 #5         37 37  5 37         0.184       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0010


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C5 #5      C10      37  37  37  37     0      -0.186     0.000   0.000   7.000   0.000
 C1   C2 #2      C5 #5      H11      37  37  37   5     0    -179.987     0.000   0.000   7.000   0.000
 C1   C3 #3      C7 #7      C10      37  37  37  37     0       0.212     0.000   0.000   7.000   0.000
 C1   C3 #3      C7 #7      H12      37  37  37   5     0    -179.903     0.000   0.000   7.000   0.000
 C2   C1 #1      C3 #3      C7       37  37  37  37     0      -0.528     0.001   0.000   7.000   0.000
 C2   C1 #1      C3 #3      H8       37  37  37   5     0     179.502     0.001   0.000   7.000   0.000
 C2   C1 #1      S1 #4      H9       37  37  15  71     0      37.129     0.290   0.000   0.505   0.333
 C2   C5 #5      C10 #10    C7       37  37  37  37     0      -0.134     0.000   0.000   7.000   0.000
 C2   C5 #5      C10 #10    H13      37  37  37   5     0    -179.921     0.000   0.000   7.000   0.000
 C3   C1 #1      C2 #2      C5       37  37  37  37     0       0.515     0.001   0.000   7.000   0.000
 C3   C1 #1      C2 #2      H6       37  37  37   5     0    -179.152     0.002   0.000   7.000   0.000
 C3   C1 #1      S1 #4      H9       37  37  15  71     0    -143.711     0.397   0.000   0.505   0.333
 C3   C7 #7      C10 #10    C5       37  37  37  37     0       0.121     0.000   0.000   7.000   0.000
 C3   C7 #7      C10 #10    H13      37  37  37   5     0     179.908     0.000   0.000   7.000   0.000
 S1   C1 #1      C2 #2      C5       15  37  37  37     0     179.678     0.000   0.000   7.000   0.000
 S1   C1 #1      C2 #2      H6       15  37  37   5     0       0.011     0.000   0.000   7.000   0.000
 S1   C1 #1      C3 #3      C7       15  37  37  37     0    -179.699     0.000   0.000   7.000   0.000
 S1   C1 #1      C3 #3      H8       15  37  37   5     0       0.332     0.000   0.000   7.000   0.000
 C5   C10 #10    C7 #7      H12      37  37  37   5     0    -179.763     0.000   0.000   7.000   0.000
 H6   C2 #2      C5 #5      C10       5  37  37  37     0     179.486     0.001   0.000   7.000   0.000
 H6   C2 #2      C5 #5      H11       5  37  37   5     0      -0.314     0.000   0.000   7.000   0.000
 C7   C10 #10    C5 #5      H11      37  37  37   5     0     179.667     0.000   0.000   7.000   0.000
 H8   C3 #3      C7 #7      C10       5  37  37  37     0    -179.818     0.000   0.000   7.000   0.000
 H8   C3 #3      C7 #7      H12       5  37  37   5     0       0.066     0.000   0.000   7.000   0.000
 H11  C5 #5      C10 #10    H13       5  37  37   5     0      -0.120     0.000   0.000   7.000   0.000
 H12  C7 #7      C10 #10    H13       5  37  37   5     0       0.024     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.6924


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.752    13.331    23.335   -10.004    -2.266     0.687

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C3 #3       2.789    4.042    5.919   -1.877    1.974  4.193  0.068 
 C5 #5      S1 #4       4.068   -0.117    0.259   -0.376    2.554  4.286  0.134 
 H6 #6      C3 #3       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H6 #6      S1 #4       2.923    0.770    1.374   -0.604   -3.537  3.929  0.044 
 C7 #7      C2 #2       2.790    4.031    5.904   -1.874    1.973  4.193  0.068 
 C7 #7      S1 #4       4.059   -0.116    0.266   -0.381    2.559  4.286  0.134 
 C7 #7      H6 #6       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H8 #8      C2 #2       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #8      S1 #4       2.897    0.862    1.501   -0.639   -3.568  3.929  0.044 
 H8 #8      C5 #5       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H9 #9      C2 #2       2.771    0.135    0.374   -0.238   -2.384  3.403  0.031 
 H9 #9      C3 #3       3.572   -0.029    0.017   -0.046   -1.857  3.403  0.031 
 H9 #9      H6 #6       2.524   -0.007    0.074   -0.082    3.483  2.792  0.021 
 C10 #10    C1 #1       2.798    3.911    5.748   -1.837   -1.331  4.193  0.068 
 C10 #10    S1 #4       4.578   -0.117    0.057   -0.174    3.030  4.286  0.134 
 C10 #10    H6 #6       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 C10 #10    H8 #8       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H11 #11    C1 #1       3.407   -0.005    0.094   -0.099    1.097  3.793  0.025 
 H11 #11    C3 #3       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #11    H6 #6       2.468    0.061    0.204   -0.144    2.226  2.970  0.022 
 H11 #11    C7 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H12 #12    C1 #1       3.407   -0.005    0.094   -0.099    1.097  3.793  0.025 
 H12 #12    C2 #2       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H12 #12    C5 #5       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #12    H8 #8       2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H13 #13    C1 #1       3.885   -0.024    0.018   -0.042    1.285  3.793  0.025 
 H13 #13    C2 #2       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #13    C3 #3       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #13    H11 #11     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H13 #13    H12 #12     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: AN05A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    O1 #2        35    H1 #3         5    H2 #4         5
 H3 #5         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     O1 #2       OM     H1 #3       HC     H2 #4       HC  
 H3 #5       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.073    O1 #2     -0.927    H1 #3      0.000    H2 #4      0.000
 H3 #5      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2     -1.000    H1 #3      0.000    H2 #4      0.000
 H3 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      5.28439
 
 Bond Stretching          0.27589
 Angle Bending            5.55208
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.54357
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  2.64E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      O1 #2          1   35     0      1.325    1.307    0.018     0.170     7.915
 C1 #1      H1 #3          1    5     0      1.103    1.093    0.010     0.035     4.766
 C1 #1      H2 #4          1    5     0      1.103    1.093    0.010     0.035     4.766
 C1 #1      H3 #5          1    5     0      1.103    1.093    0.010     0.035     4.766

      TOTAL BOND STRAIN ENERGY =     0.2759


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      H1    35    1    5    0     117.269    125.663     -8.394      1.053      0.644
 O1   C1 #1      H2    35    1    5    0     117.269    125.663     -8.394      1.053      0.644
 O1   C1 #1      H3    35    1    5    0     117.269    125.663     -8.394      1.053      0.644
 H1   C1 #1      H2     5    1    5    0     100.668    108.836     -8.168      0.798      0.516
 H1   C1 #1      H3     5    1    5    0     100.668    108.836     -8.168      0.798      0.516
 H2   C1 #1      H3     5    1    5    0     100.668    108.836     -8.168      0.798      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.5521


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #1      H1    35    1    5    0     117.269     -8.394      0.018     -0.111      0.300
 H1   C1 #1      O1     5    1   35    0     117.269     -8.394      0.010     -0.022      0.100
 O1   C1 #1      H2    35    1    5    0     117.269     -8.394      0.018     -0.111      0.300
 H2   C1 #1      O1     5    1   35    0     117.269     -8.394      0.010     -0.022      0.100
 O1   C1 #1      H3    35    1    5    0     117.269     -8.394      0.018     -0.111      0.300
 H3   C1 #1      O1     5    1   35    0     117.269     -8.394      0.010     -0.022      0.100
 H1   C1 #1      H2     5    1    5    0     100.668     -8.168      0.010     -0.024      0.115
 H2   C1 #1      H1     5    1    5    0     100.668     -8.168      0.010     -0.024      0.115
 H1   C1 #1      H3     5    1    5    0     100.668     -8.168      0.010     -0.024      0.115
 H3   C1 #1      H1     5    1    5    0     100.668     -8.168      0.010     -0.024      0.115
 H2   C1 #1      H3     5    1    5    0     100.668     -8.168      0.010     -0.024      0.115
 H3   C1 #1      H2     5    1    5    0     100.668     -8.168      0.010     -0.024      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5436


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: AN06A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    S1 #2        72    H1 #3         5    H2 #4         5
 H3 #5         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     S1 #2       SM     H1 #3       HC     H2 #4       HC  
 H3 #5       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.050    S1 #2     -1.050    H1 #3      0.000    H2 #4      0.000
 H3 #5      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    S1 #2     -1.000    H1 #3      0.000    H2 #4      0.000
 H3 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.68272
 
 Bond Stretching          0.14110
 Angle Bending            0.81713
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.27550
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  3.44E-04 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      S1 #2          1   72     0      1.826    1.801    0.025     0.131     2.956
 C1 #1      H1 #3          1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #1      H2 #4          1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #1      H3 #5          1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.1411


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C1 #1      H1    72    1    5    0     112.771    116.576     -3.805      0.178      0.547
 S1   C1 #1      H2    72    1    5    0     112.771    116.576     -3.805      0.178      0.547
 S1   C1 #1      H3    72    1    5    0     112.771    116.576     -3.805      0.178      0.547
 H1   C1 #1      H2     5    1    5    0     105.979    108.836     -2.857      0.094      0.516
 H1   C1 #1      H3     5    1    5    0     105.979    108.836     -2.857      0.094      0.516
 H2   C1 #1      H3     5    1    5    0     105.979    108.836     -2.857      0.094      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.8171


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C1 #1      H1    72    1    5    0     112.771     -3.805      0.025     -0.085      0.350
 H1   C1 #1      S1     5    1   72    0     112.771     -3.805      0.003     -0.001      0.050
 S1   C1 #1      H2    72    1    5    0     112.771     -3.805      0.025     -0.085      0.350
 H2   C1 #1      S1     5    1   72    0     112.771     -3.805      0.003     -0.001      0.050
 S1   C1 #1      H3    72    1    5    0     112.771     -3.805      0.025     -0.085      0.350
 H3   C1 #1      S1     5    1   72    0     112.771     -3.805      0.003     -0.001      0.050
 H1   C1 #1      H2     5    1    5    0     105.979     -2.857      0.003     -0.003      0.115
 H2   C1 #1      H1     5    1    5    0     105.979     -2.857      0.003     -0.003      0.115
 H1   C1 #1      H3     5    1    5    0     105.979     -2.857      0.003     -0.003      0.115
 H3   C1 #1      H1     5    1    5    0     105.979     -2.857      0.003     -0.003      0.115
 H2   C1 #1      H3     5    1    5    0     105.979     -2.857      0.003     -0.003      0.115
 H3   C1 #1      H2     5    1    5    0     105.979     -2.857      0.003     -0.003      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2755


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: AN08A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    C2 #2         2    C3 #3         2    H1 #4         5
 H2 #5         5    H3 #6         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SM     C2 #2       C=C    C3 #3       C=C    H1 #4       HC  
 H2 #5       HC     H3 #6       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.950    C2 #2     -0.200    C3 #3     -0.300    H1 #4      0.150
 H2 #5      0.150    H3 #6      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -1.000    C2 #2      0.000    C3 #3      0.000    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -14.52414
 
 Bond Stretching          0.14015
 Angle Bending            1.40638
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.30205
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        2.16469
     vdW Attraction      -1.02687
     Net vdW              1.13782
 Electrostatic          -16.90645
 
     RMS gradient =  2.24E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C2 #2         72    2     0      1.719    1.700    0.019     0.105     4.179
 C2 #2      C3 #3          2    2     0      1.339    1.333    0.006     0.022     9.505
 C2 #2      H1 #4          2    5     0      1.089    1.083    0.006     0.012     5.170
 C3 #3      H2 #5          2    5     0      1.085    1.083    0.002     0.001     5.170
 C3 #3      H3 #6          2    5     0      1.082    1.083   -0.001     0.000     5.170

      TOTAL BOND STRAIN ENERGY =     0.1402


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C2 #2      C3    72    2    2    0     128.792    134.269     -5.477      0.526      0.770
 S1   C2 #2      H1    72    2    5    0     115.155    122.009     -6.854      0.573      0.531
 C3   C2 #2      H1     2    2    5    0     116.053    121.004     -4.951      0.297      0.535
 C2   C3 #3      H2     2    2    5    0     120.477    121.004     -0.527      0.003      0.535
 C2   C3 #3      H3     2    2    5    0     120.921    121.004     -0.083      0.000      0.535
 H2   C3 #3      H3     5    2    5    0     118.601    119.523     -0.922      0.007      0.365

     TOTAL ANGLE STRAIN ENERGY =     1.4064


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C2 #2      C3    72    2    2    0     128.792     -5.477      0.019     -0.131      0.500
 C3   C2 #2      S1     2    2   72    0     128.792     -5.477      0.006     -0.024      0.300
 S1   C2 #2      H1    72    2    5    0     115.155     -6.854      0.019     -0.115      0.350
 H1   C2 #2      S1     5    2   72    0     115.155     -6.854      0.006     -0.005      0.050
 C3   C2 #2      H1     2    2    5    0     116.053     -4.951      0.006     -0.015      0.207
 H1   C2 #2      C3     5    2    2    0     116.053     -4.951      0.006     -0.011      0.157
 C2   C3 #3      H2     2    2    5    0     120.477     -0.527      0.006     -0.002      0.207
 H2   C3 #3      C2     5    2    2    0     120.477     -0.527      0.002      0.000      0.157
 C2   C3 #3      H3     2    2    5    0     120.921     -0.083      0.006      0.000      0.207
 H3   C3 #3      C2     5    2    2    0     120.921     -0.083     -0.001      0.000      0.157
 H2   C3 #3      H3     5    2    5    0     118.601     -0.922      0.002      0.000      0.140
 H3   C3 #3      H2     5    2    5    0     118.601     -0.922     -0.001      0.000      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3020


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   C2   C3   H1 #4         72  2  2  5         0.000       0.000      0.020
 S1   C2   H1   C3 #3         72  2  5  2         0.000       0.000      0.020
 C3   C2   H1   S1 #1          2  2  5 72         0.000       0.000      0.020
 C2   C3   H2   H3 #6          2  2  5  5         0.000       0.000      0.006
 C2   C3   H3   H2 #5          2  2  5  5         0.000       0.000      0.006
 H2   C3   H3   C2 #2          5  2  5  2         0.000       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C2 #2      C3 #3      H2       72   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 S1   C2 #2      C3 #3      H3       72   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 H1   C2 #2      C3 #3      H2        5   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 H1   C2 #2      C3 #3      H3        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -15.769     1.138     2.165    -1.027   -16.906     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H2 #5      S1 #1       2.993    1.033    1.682   -0.650  -11.662  4.182  0.037 
 H2 #5      H1 #4       3.043   -0.021    0.016   -0.037    1.812  2.970  0.022 
 H3 #6      S1 #1       3.738   -0.004    0.151   -0.155   -9.369  4.182  0.037 
 H3 #6      H1 #4       2.373    0.131    0.316   -0.185    2.312  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: AN11A

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON DICOORD N           1
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        76    N2 #2        76    C3 #3        78    N4 #4        76
 N3 #5        76    H1 #6         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5M    N2 #2       N5M    C3 #3       C5     N4 #4       N5M 
 N3 #5       N5M    H1 #6       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.250    N2 #2     -0.588    C3 #3      0.525    N4 #4     -0.588
 N3 #5     -0.250    H1 #6      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1     -0.250    N2 #2     -0.250    C3 #3      0.000    N4 #4     -0.250
 N3 #5     -0.250    H1 #6      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -5.70233
 
 Bond Stretching          0.00475
 Angle Bending            0.03023
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00339
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.36805
     vdW Attraction      -0.29934
     Net vdW              0.06871
 Electrostatic           -5.80941
 
     RMS gradient =  1.82E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2         76   76     0      1.356    1.357   -0.001     0.001     4.286
 N1 #1      N3 #5         76   76     0      1.355    1.357   -0.002     0.002     4.286
 N2 #2      C3 #3         76   78     0      1.346    1.345    0.001     0.001     6.824
 C3 #3      N4 #4         78   76     0      1.346    1.345    0.001     0.001     6.824
 C3 #3      H1 #6         78    5     0      1.079    1.080   -0.001     0.000     5.506
 N4 #4      N3 #5         76   76     0      1.356    1.357   -0.001     0.001     4.286

      TOTAL BOND STRAIN ENERGY =     0.0048


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      N3    76   76   76    0     109.416    109.889     -0.473      0.007      1.434
 N1   N2 #2      C3    76   76   78    0     103.662    103.519      0.143      0.001      1.493
 N2   C3 #3      N4    76   78   76    0     113.844    113.179      0.665      0.012      1.245
 N2   C3 #3      H1    76   78    5    0     123.078    123.407     -0.329      0.001      0.584
 N4   C3 #3      H1    76   78    5    0     123.078    123.407     -0.329      0.001      0.584
 C3   N4 #4      N3    78   76   76    0     103.661    103.519      0.142      0.001      1.493
 N1   N3 #5      N4    76   76   76    0     109.416    109.889     -0.473      0.007      1.434

     TOTAL ANGLE STRAIN ENERGY =     0.0302


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      N3    76   76   76    0     109.416     -0.473     -0.001      0.001      0.300
 N3   N1 #1      N2    76   76   76    0     109.416     -0.473     -0.002      0.001      0.300
 N1   N2 #2      C3    76   76   78    0     103.662      0.143     -0.001      0.000      0.300
 C3   N2 #2      N1    78   76   76    0     103.662      0.143      0.001      0.000      0.300
 N2   C3 #3      N4    76   78   76    0     113.844      0.665      0.001      0.001      0.300
 N4   C3 #3      N2    76   78   76    0     113.844      0.665      0.001      0.001      0.300
 N2   C3 #3      H1    76   78    5    0     123.078     -0.329      0.001      0.000      0.300
 H1   C3 #3      N2     5   78   76    0     123.078     -0.329     -0.001      0.000      0.100
 N4   C3 #3      H1    76   78    5    0     123.078     -0.329      0.001      0.000      0.300
 H1   C3 #3      N4     5   78   76    0     123.078     -0.329     -0.001      0.000      0.100
 C3   N4 #4      N3    78   76   76    0     103.661      0.142      0.001      0.000      0.300
 N3   N4 #4      C3    76   76   78    0     103.661      0.142     -0.001      0.000      0.300
 N1   N3 #5      N4    76   76   76    0     109.416     -0.473     -0.002      0.001      0.300
 N4   N3 #5      N1    76   76   76    0     109.416     -0.473     -0.001      0.001      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0034


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   C3   N4   H1 #6         76 78 76  5         0.000       0.000      0.045
 N2   C3   H1   N4 #4         76 78  5 76         0.000       0.000      0.045
 N4   C3   H1   N2 #2         76 78  5 76         0.000       0.000      0.045

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      N4       76  76  78  76     0       0.000     0.000   0.000   3.600   0.000
 N1   N2 #2      C3 #3      H1       76  76  78   5     0     180.000     0.000   0.000   3.600   0.000
 N1   N3 #5      N4 #4      C3       76  76  76  78     0       0.000     0.000   0.000   3.600   0.000
 N2   N1 #1      N3 #5      N4       76  76  76  76     0       0.000     0.000   0.000   3.600   0.000
 N2   C3 #3      N4 #4      N3       76  78  76  76     0       0.000     0.000   0.000   3.600   0.000
 C3   N2 #2      N1 #1      N3       78  76  76  76     0       0.000     0.000   0.000   3.600   0.000
 N3   N4 #4      C3 #3      H1       76  76  78   5     0    -180.000     0.000   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -5.741     0.069     0.368    -0.299    -5.809     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #6      N1 #1       3.165    0.034    0.184   -0.150   -2.905  3.700  0.027 
 H1 #6      N3 #5       3.165    0.034    0.184   -0.150   -2.905  3.700  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: AN12A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    N1 #3        62    H1 #4        23
 H2 #5         5    H3 #6         5    H4 #7         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    N1 #3       NM     H1 #4       HNM 
 H2 #5       HC     H3 #6       HC     H4 #7       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.350    C2 #2     -0.300    N1 #3     -0.950    H1 #4      0.150
 H2 #5      0.150    H3 #6      0.150    H4 #7      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    N1 #3     -1.000    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000    H4 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -15.08050
 
 Bond Stretching          0.10188
 Angle Bending            2.33633
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.19418
 Bond Torsion
     Rotatable Bonds     -2.17800
     Ring Bonds           0.00000
     Total Torsion       -2.17800
 Nonbonded
     vdW Repulsion        2.11215
     vdW Attraction      -1.11354
     Net vdW              0.99861
 Electrostatic          -16.14514
 
     RMS gradient =  1.41E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          2    2     0      1.339    1.333    0.006     0.026     9.505
 C1 #1      N1 #3          2   62     0      1.345    1.336    0.009     0.037     7.105
 C1 #1      H2 #5          2    5     0      1.093    1.083    0.010     0.037     5.170
 C2 #2      H3 #6          2    5     0      1.084    1.083    0.001     0.000     5.170
 C2 #2      H4 #7          2    5     0      1.081    1.083   -0.002     0.001     5.170
 N1 #3      H1 #4         62   23     0      1.027    1.026    0.001     0.000     6.339

      TOTAL BOND STRAIN ENERGY =     0.1019


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1     2    2   62    0     127.942    135.269     -7.327      1.000      0.808
 C2   C1 #1      H2     2    2    5    0     113.637    121.004     -7.367      0.669      0.535
 N1   C1 #1      H2    62    2    5    0     118.421    125.344     -6.923      0.626      0.568
 C1   C2 #2      H3     2    2    5    0     119.733    121.004     -1.271      0.019      0.535
 C1   C2 #2      H4     2    2    5    0     121.297    121.004      0.293      0.001      0.535
 H3   C2 #2      H4     5    2    5    0     118.970    119.523     -0.553      0.002      0.365
 C1   N1 #3      H1     2   62   23    0     106.583    105.542      1.041      0.019      0.817

     TOTAL ANGLE STRAIN ENERGY =     2.3363


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      N1     2    2   62    0     127.942     -7.327      0.006     -0.034      0.300
 N1   C1 #1      C2    62    2    2    0     127.942     -7.327      0.009     -0.048      0.300
 C2   C1 #1      H2     2    2    5    0     113.637     -7.367      0.006     -0.024      0.207
 H2   C1 #1      C2     5    2    2    0     113.637     -7.367      0.010     -0.029      0.157
 N1   C1 #1      H2    62    2    5    0     118.421     -6.923      0.009     -0.045      0.300
 H2   C1 #1      N1     5    2   62    0     118.421     -6.923      0.010     -0.018      0.100
 C1   C2 #2      H3     2    2    5    0     119.733     -1.271      0.006     -0.004      0.207
 H3   C2 #2      C1     5    2    2    0     119.733     -1.271      0.001      0.000      0.157
 C1   C2 #2      H4     2    2    5    0     121.297      0.293      0.006      0.001      0.207
 H4   C2 #2      C1     5    2    2    0     121.297      0.293     -0.002      0.000      0.157
 H3   C2 #2      H4     5    2    5    0     118.970     -0.553      0.001      0.000      0.140
 H4   C2 #2      H3     5    2    5    0     118.970     -0.553     -0.002      0.000      0.140
 C1   N1 #3      H1     2   62   23    0     106.583      1.041      0.009      0.007      0.300
 H1   N1 #3      C1    23   62    2    0     106.583      1.041      0.001      0.000      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1942


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   N1   H2 #5          2  2 62  5         0.000       0.000      0.020
 C2   C1   H2   N1 #3          2  2  5 62         0.000       0.000      0.020
 N1   C1   H2   C2 #2         62  2  5  2         0.000       0.000      0.020
 C1   C2   H3   H4 #7          2  2  5  5         0.000       0.000      0.006
 C1   C2   H4   H3 #6          2  2  5  5         0.000       0.000      0.006
 H3   C2   H4   C1 #1          5  2  5  2         0.000       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   C1 #1      N1 #3      H1        2   2  62  23     0    -180.000     0.000   1.693   7.903   0.532
 N1   C1 #1      C2 #2      H3       62   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 N1   C1 #1      C2 #2      H4       62   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 H1   N1 #3      C1 #1      H2       23  62   2   5     0       0.000    -2.178  -1.696   7.897  -0.482
 H2   C1 #1      C2 #2      H3        5   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 H2   C1 #1      C2 #2      H4        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.1780


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -17.325     0.999     2.112    -1.114   -16.145    -2.178

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #4      C2 #2       3.197   -0.025    0.069   -0.094   -3.452  3.403  0.031 
 H2 #5      H1 #4       2.158    0.217    0.441   -0.224    2.538  2.792  0.021 
 H3 #6      N1 #3       2.706    0.678    1.116   -0.437  -12.877  3.763  0.026 
 H3 #6      H2 #5       3.022   -0.021    0.017   -0.038    1.824  2.970  0.022 
 H4 #7      N1 #3       3.373   -0.005    0.101   -0.106  -10.367  3.763  0.026 
 H4 #7      H2 #5       2.340    0.165    0.367   -0.202    2.344  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: HL11A

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 F1 #1        11    C2 #2        22    C3 #3        22    C4 #4        22
 H1 #5         5    H2 #6         5    H3 #7         5    H4 #8         5
 H5 #9         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 F1 #1       F      C2 #2       CR3R   C3 #3       CR3R   C4 #4       CR3R
 H1 #5       HC     H2 #6       HC     H3 #7       HC     H4 #8       HC  
 H5 #9       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 F1 #1     -0.232    C2 #2      0.132    C3 #3     -0.200    C4 #4     -0.200
 H1 #5      0.100    H2 #6      0.100    H3 #7      0.100    H4 #8      0.100
 H5 #9      0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 F1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H5 #9      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      4.68132
 
 Bond Stretching          0.04450
 Angle Bending            0.47794
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.05286
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           4.90912
     Total Torsion        4.90912
 Nonbonded
     vdW Repulsion        1.01812
     vdW Attraction      -1.03277
     Net vdW             -0.01465
 Electrostatic           -0.68274
 
     RMS gradient =  1.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 F1 #1      C2 #2         11   22     0      1.382    1.389   -0.007     0.020     5.296
 C2 #2      C3 #3         22   22     0      1.495    1.499   -0.004     0.004     3.969
 C2 #2      C4 #4         22   22     0      1.495    1.499   -0.004     0.004     3.969
 C2 #2      H1 #5         22    5     0      1.079    1.082   -0.003     0.004     5.191
 C3 #3      C4 #4         22   22     0      1.505    1.499    0.006     0.010     3.969
 C3 #3      H2 #6         22    5     0      1.083    1.082    0.001     0.001     5.191
 C3 #3      H3 #7         22    5     0      1.083    1.082    0.001     0.000     5.191
 C4 #4      H4 #8         22    5     0      1.083    1.082    0.001     0.001     5.191
 C4 #4      H5 #9         22    5     0      1.083    1.082    0.001     0.000     5.191

      TOTAL BOND STRAIN ENERGY =     0.0445


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 F1   C2 #2      C3    11   22   22    0     117.212    116.086      1.126      0.029      1.062
 F1   C2 #2      C4    11   22   22    0     117.212    116.086      1.126      0.029      1.062
 F1   C2 #2      H1    11   22    5    0     111.668    108.296      3.372      0.189      0.776
 C3   C2 #2      C4    22   22   22    3      60.440     60.000      0.440      0.001      0.171
 C3   C2 #2      H1    22   22    5    0     120.833    117.875      2.958      0.110      0.583
 C4   C2 #2      H1    22   22    5    0     120.833    117.875      2.958      0.110      0.583
 C2   C3 #3      C4    22   22   22    3      59.780     60.000     -0.220      0.000      0.171
 C2   C3 #3      H2    22   22    5    0     117.349    117.875     -0.526      0.004      0.583
 C2   C3 #3      H3    22   22    5    0     117.835    117.875     -0.040      0.000      0.583
 C4   C3 #3      H2    22   22    5    0     118.088    117.875      0.213      0.001      0.583
 C4   C3 #3      H3    22   22    5    0     118.143    117.875      0.268      0.001      0.583
 H2   C3 #3      H3     5   22    5    0     114.775    114.938     -0.163      0.000      0.242
 C2   C4 #4      C3    22   22   22    3      59.780     60.000     -0.220      0.000      0.171
 C2   C4 #4      H4    22   22    5    0     117.349    117.875     -0.526      0.004      0.583
 C2   C4 #4      H5    22   22    5    0     117.835    117.875     -0.040      0.000      0.583
 C3   C4 #4      H4    22   22    5    0     118.088    117.875      0.213      0.001      0.583
 C3   C4 #4      H5    22   22    5    0     118.143    117.875      0.268      0.001      0.583
 H4   C4 #4      H5     5   22    5    0     114.775    114.938     -0.163      0.000      0.242

     TOTAL ANGLE STRAIN ENERGY =     0.4779


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 F1   C2 #2      C3    11   22   22    0     117.212      1.126     -0.007     -0.006      0.300
 C3   C2 #2      F1    22   22   11    0     117.212      1.126     -0.004     -0.003      0.300
 F1   C2 #2      C4    11   22   22    0     117.212      1.126     -0.007     -0.006      0.300
 C4   C2 #2      F1    22   22   11    0     117.212      1.126     -0.004     -0.003      0.300
 F1   C2 #2      H1    11   22    5    0     111.668      3.372     -0.007     -0.018      0.300
 H1   C2 #2      F1     5   22   11    0     111.668      3.372     -0.003     -0.003      0.100
 C3   C2 #2      H1    22   22    5    0     120.833      2.958     -0.004     -0.003      0.108
 H1   C2 #2      C3     5   22   22    0     120.833      2.958     -0.003     -0.004      0.181
 C4   C2 #2      H1    22   22    5    0     120.833      2.958     -0.004     -0.003      0.108
 H1   C2 #2      C4     5   22   22    0     120.833      2.958     -0.003     -0.004      0.181
 C2   C3 #3      H2    22   22    5    0     117.349     -0.526     -0.004      0.001      0.108
 H2   C3 #3      C2     5   22   22    0     117.349     -0.526      0.001      0.000      0.181
 C2   C3 #3      H3    22   22    5    0     117.835     -0.040     -0.004      0.000      0.108
 H3   C3 #3      C2     5   22   22    0     117.835     -0.040      0.001      0.000      0.181
 C4   C3 #3      H2    22   22    5    0     118.088      0.213      0.006      0.000      0.108
 H2   C3 #3      C4     5   22   22    0     118.088      0.213      0.001      0.000      0.181
 C4   C3 #3      H3    22   22    5    0     118.143      0.268      0.006      0.000      0.108
 H3   C3 #3      C4     5   22   22    0     118.143      0.268      0.001      0.000      0.181
 H2   C3 #3      H3     5   22    5    0     114.775     -0.163      0.001      0.000      0.254
 H3   C3 #3      H2     5   22    5    0     114.775     -0.163      0.001      0.000      0.254
 C2   C4 #4      H4    22   22    5    0     117.349     -0.526     -0.004      0.001      0.108
 H4   C4 #4      C2     5   22   22    0     117.349     -0.526      0.001      0.000      0.181
 C2   C4 #4      H5    22   22    5    0     117.835     -0.040     -0.004      0.000      0.108
 H5   C4 #4      C2     5   22   22    0     117.835     -0.040      0.001      0.000      0.181
 C3   C4 #4      H4    22   22    5    0     118.088      0.213      0.006      0.000      0.108
 H4   C4 #4      C3     5   22   22    0     118.088      0.213      0.001      0.000      0.181
 C3   C4 #4      H5    22   22    5    0     118.143      0.268      0.006      0.000      0.108
 H5   C4 #4      C3     5   22   22    0     118.143      0.268      0.001      0.000      0.181
 H4   C4 #4      H5     5   22    5    0     114.775     -0.163      0.001      0.000      0.254
 H5   C4 #4      H4     5   22    5    0     114.775     -0.163      0.001      0.000      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0529


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 F1   C2 #2      C3 #3      C4       11  22  22  22     0    -107.428     0.211   0.000   0.000   0.236
 F1   C2 #2      C3 #3      H2       11  22  22   5     0       0.762     0.236   0.000   0.000   0.236
 F1   C2 #2      C3 #3      H3       11  22  22   5     0     144.530     0.151   0.000   0.000   0.236
 F1   C2 #2      C4 #4      C3       11  22  22  22     0     107.428     0.211   0.000   0.000   0.236
 F1   C2 #2      C4 #4      H4       11  22  22   5     0      -0.762     0.236   0.000   0.000   0.236
 F1   C2 #2      C4 #4      H5       11  22  22   5     0    -144.530     0.151   0.000   0.000   0.236
 C2   C3 #3      C4 #4      H4       22  22  22   5     0     106.964     0.210   0.000   0.000   0.236
 C2   C3 #3      C4 #4      H5       22  22  22   5     0    -107.531     0.212   0.000   0.000   0.236
 C2   C4 #4      C3 #3      H2       22  22  22   5     0    -106.964     0.210   0.000   0.000   0.236
 C2   C4 #4      C3 #3      H3       22  22  22   5     0     107.532     0.212   0.000   0.000   0.236
 C3   C2 #2      C4 #4      H4       22  22  22   5     0    -108.191     0.214   0.000   0.000   0.236
 C3   C2 #2      C4 #4      H5       22  22  22   5     0     108.042     0.214   0.000   0.000   0.236
 C3   C4 #4      C2 #2      H1       22  22  22   5     0    -110.346     0.221   0.000   0.000   0.236
 C4   C2 #2      C3 #3      H2       22  22  22   5     0     108.190     0.214   0.000   0.000   0.236
 C4   C2 #2      C3 #3      H3       22  22  22   5     0    -108.042     0.214   0.000   0.000   0.236
 C4   C3 #3      C2 #2      H1       22  22  22   5     0     110.346     0.221   0.000   0.000   0.236
 H1   C2 #2      C3 #3      H2        5  22  22   5     0    -141.464     0.169   0.000   0.000   0.236
 H1   C2 #2      C3 #3      H3        5  22  22   5     0       2.304     0.235   0.000   0.000   0.236
 H1   C2 #2      C4 #4      H4        5  22  22   5     0     141.464     0.169   0.000   0.000   0.236
 H1   C2 #2      C4 #4      H5        5  22  22   5     0      -2.304     0.235   0.000   0.000   0.236
 H2   C3 #3      C4 #4      H4        5  22  22   5     0      -0.001     0.236   0.000   0.000   0.236
 H2   C3 #3      C4 #4      H5        5  22  22   5     0     145.504     0.146   0.000   0.000   0.236
 H3   C3 #3      C4 #4      H4        5  22  22   5     0    -145.504     0.146   0.000   0.000   0.236
 H3   C3 #3      C4 #4      H5        5  22  22   5     0       0.001     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     4.9091


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.697    -0.015     1.018    -1.033    -0.683     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H2 #6      F1 #1       2.638    0.005    0.182   -0.177   -2.147  2.981  0.040 
 H2 #6      H1 #5       3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H3 #7      H1 #5       2.554    0.023    0.138   -0.115    0.956  2.970  0.022 
 H4 #8      F1 #1       2.638    0.005    0.182   -0.177   -2.147  2.981  0.040 
 H4 #8      H1 #5       3.108   -0.020    0.012   -0.032    0.789  2.970  0.022 
 H4 #8      H2 #6       2.525    0.033    0.157   -0.124    0.967  2.970  0.022 
 H4 #8      H3 #7       3.116   -0.020    0.012   -0.032    0.787  2.970  0.022 
 H5 #9      H1 #5       2.554    0.023    0.138   -0.115    0.956  2.970  0.022 
 H5 #9      H2 #6       3.116   -0.020    0.012   -0.032    0.787  2.970  0.022 
 H5 #9      H3 #7       2.526    0.033    0.157   -0.124    0.967  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: HL13A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 F1 #1        11    C2 #2         2    C3 #3         2    H1 #4         5
 H2 #5         5    H3 #6         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 F1 #1       F      C2 #2       C=C    C3 #3       C=C    H1 #4       HC  
 H2 #5       HC     H3 #6       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 F1 #1     -0.149    C2 #2     -0.001    C3 #3     -0.300    H1 #4      0.150
 H2 #5      0.150    H3 #6      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 F1 #1      0.000    C2 #2      0.000    C3 #3      0.000    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.88660
 
 Bond Stretching          0.02132
 Angle Bending            0.74016
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.04449
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.39696
     vdW Attraction      -0.39153
     Net vdW              0.00543
 Electrostatic            0.16418
 
     RMS gradient =  3.16E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 F1 #1      C2 #2         11    2     0      1.345    1.350   -0.005     0.013     6.283
 C2 #2      C3 #3          2    2     0      1.330    1.333   -0.003     0.005     9.505
 C2 #2      H1 #4          2    5     0      1.080    1.083   -0.003     0.003     5.170
 C3 #3      H2 #5          2    5     0      1.084    1.083    0.001     0.001     5.170
 C3 #3      H3 #6          2    5     0      1.084    1.083    0.001     0.000     5.170

      TOTAL BOND STRAIN ENERGY =     0.0213


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 F1   C2 #2      C3    11    2    2    0     121.371    119.100      2.271      0.121      1.089
 F1   C2 #2      H1    11    2    5    0     111.571    108.186      3.385      0.195      0.795
 C3   C2 #2      H1     2    2    5    0     127.058    121.004      6.054      0.412      0.535
 C2   C3 #3      H2     2    2    5    0     120.386    121.004     -0.618      0.005      0.535
 C2   C3 #3      H3     2    2    5    0     121.072    121.004      0.068      0.000      0.535
 H2   C3 #3      H3     5    2    5    0     118.542    119.523     -0.981      0.008      0.365

     TOTAL ANGLE STRAIN ENERGY =     0.7402


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 F1   C2 #2      C3    11    2    2    0     121.371      2.271     -0.005     -0.009      0.300
 C3   C2 #2      F1     2    2   11    0     121.371      2.271     -0.003     -0.004      0.300
 F1   C2 #2      H1    11    2    5    0     111.571      3.385     -0.005     -0.014      0.300
 H1   C2 #2      F1     5    2   11    0     111.571      3.385     -0.003     -0.002      0.100
 C3   C2 #2      H1     2    2    5    0     127.058      6.054     -0.003     -0.008      0.207
 H1   C2 #2      C3     5    2    2    0     127.058      6.054     -0.003     -0.006      0.157
 C2   C3 #3      H2     2    2    5    0     120.386     -0.618     -0.003      0.001      0.207
 H2   C3 #3      C2     5    2    2    0     120.386     -0.618      0.001      0.000      0.157
 C2   C3 #3      H3     2    2    5    0     121.072      0.068     -0.003      0.000      0.207
 H3   C3 #3      C2     5    2    2    0     121.072      0.068      0.001      0.000      0.157
 H2   C3 #3      H3     5    2    5    0     118.542     -0.981      0.001      0.000      0.140
 H3   C3 #3      H2     5    2    5    0     118.542     -0.981      0.001      0.000      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0445


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 F1   C2   C3   H1 #4         11  2  2  5         0.000       0.000      0.020
 F1   C2   H1   C3 #3         11  2  5  2         0.000       0.000      0.020
 C3   C2   H1   F1 #1          2  2  5 11         0.000       0.000      0.020
 C2   C3   H2   H3 #6          2  2  5  5         0.000       0.000      0.006
 C2   C3   H3   H2 #5          2  2  5  5         0.000       0.000      0.006
 H2   C3   H3   C2 #2          5  2  5  2         0.000       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 F1   C2 #2      C3 #3      H2       11   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 F1   C2 #2      C3 #3      H3       11   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 H1   C2 #2      C3 #3      H2        5   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 H1   C2 #2      C3 #3      H3        5   2   2   5     0       0.000     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.170     0.005     0.397    -0.392     0.164     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H2 #5      F1 #1       2.588    0.028    0.229   -0.201   -2.117  2.981  0.040 
 H2 #5      H1 #4       3.103   -0.020    0.012   -0.032    1.777  2.970  0.022 
 H3 #6      H1 #4       2.542    0.027    0.146   -0.119    2.162  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NO03A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    N1 #2        46    O1 #3         7    H1 #4         5
 H2 #5         5    H3 #6         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     N1 #2       N=O    O1 #3       O=N    H1 #4       HC  
 H2 #5       HC     H3 #6       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.333    N1 #2     -0.171    O1 #3     -0.162    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    N1 #2      0.000    O1 #3      0.000    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -0.17493
 
 Bond Stretching          0.00186
 Angle Bending            0.42847
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00656
 Bond Torsion
     Rotatable Bonds     -1.61973
     Ring Bonds           0.00000
     Total Torsion       -1.61973
 Nonbonded
     vdW Repulsion        1.94380
     vdW Attraction      -0.92278
     Net vdW              1.02102
 Electrostatic            0.00000
 
     RMS gradient =  9.24E-04 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #2          1   46     0      1.481    1.482   -0.001     0.000     3.813
 C1 #1      H1 #4          1    5     0      1.092    1.093   -0.001     0.001     4.766
 C1 #1      H2 #5          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H3 #6          1    5     0      1.092    1.093   -0.001     0.001     4.766
 N1 #2      O1 #3         46    7     0      1.236    1.235    0.001     0.001     9.329

      TOTAL BOND STRAIN ENERGY =     0.0019


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      H1    46    1    5    0     107.742    106.735      1.007      0.016      0.719
 N1   C1 #1      H2    46    1    5    0     110.773    106.735      4.038      0.250      0.719
 N1   C1 #1      H3    46    1    5    0     107.742    106.735      1.007      0.016      0.719
 H1   C1 #1      H2     5    1    5    0     110.201    108.836      1.365      0.021      0.516
 H1   C1 #1      H3     5    1    5    0     110.119    108.836      1.284      0.018      0.516
 H2   C1 #1      H3     5    1    5    0     110.201    108.836      1.365      0.021      0.516
 C1   N1 #2      O1     1   46    7    0     112.159    110.492      1.667      0.087      1.440

     TOTAL ANGLE STRAIN ENERGY =     0.4285


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      H1    46    1    5    0     107.742      1.007     -0.001     -0.001      0.300
 H1   C1 #1      N1     5    1   46    0     107.742      1.007     -0.001      0.000      0.100
 N1   C1 #1      H2    46    1    5    0     110.773      4.038     -0.001     -0.002      0.300
 H2   C1 #1      N1     5    1   46    0     110.773      4.038      0.000      0.000      0.100
 N1   C1 #1      H3    46    1    5    0     107.742      1.007     -0.001     -0.001      0.300
 H3   C1 #1      N1     5    1   46    0     107.742      1.007     -0.001      0.000      0.100
 H1   C1 #1      H2     5    1    5    0     110.201      1.365     -0.001      0.000      0.115
 H2   C1 #1      H1     5    1    5    0     110.201      1.365      0.000      0.000      0.115
 H1   C1 #1      H3     5    1    5    0     110.119      1.284     -0.001      0.000      0.115
 H3   C1 #1      H1     5    1    5    0     110.119      1.284     -0.001      0.000      0.115
 H2   C1 #1      H3     5    1    5    0     110.201      1.365      0.000      0.000      0.115
 H3   C1 #1      H2     5    1    5    0     110.201      1.365     -0.001      0.000      0.115
 C1   N1 #2      O1     1   46    7    0     112.159      1.667     -0.001     -0.001      0.300
 O1   N1 #2      C1     7   46    1    0     112.159      1.667      0.001      0.001      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0066


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   N1 #2      C1 #1      H1        7  46   1   5     0    -120.606    -0.540   0.000   0.000  -0.540
 O1   N1 #2      C1 #1      H2        7  46   1   5     0       0.000    -0.540   0.000   0.000  -0.540
 O1   N1 #2      C1 #1      H3        7  46   1   5     0     120.606    -0.540   0.000   0.000  -0.540

   TOTAL TORSION STRAIN ENERGY =    -1.6197


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.599     1.021     1.944    -0.923     0.000    -1.620

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #4      O1 #3       2.967   -0.012    0.127   -0.139    0.000  3.280  0.036 
 H2 #5      O1 #3       2.338    1.046    1.691   -0.645    0.000  3.280  0.036 
 H3 #6      O1 #3       2.967   -0.012    0.127   -0.139    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NX02A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    N2 #3        53    N1 #4        47
 C5 #5         1    H1 #6         5    H2 #7         5    H3 #8         5
 H4 #9         5    H5 #10        5    H6 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=N    N2 #3       =N=    N1 #4       NAZT
 C5 #5       CR     H1 #6       HC     H2 #7       HC     H3 #8       HC  
 H4 #9       HC     H5 #10      HC     H6 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.061    C2 #2     -0.109    N2 #3      0.357    N1 #4     -0.370
 C5 #5      0.061    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    N2 #3      0.000    N1 #4      0.000
 C5 #5      0.000    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.89613
 
 Bond Stretching          0.00078
 Angle Bending            1.35345
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00975
 Bond Torsion
     Rotatable Bonds      1.52133
     Ring Bonds           0.00000
     Total Torsion        1.52133
 Nonbonded
     vdW Repulsion        6.12500
     vdW Attraction      -3.87658
     Net vdW              2.24842
 Electrostatic           -3.21810
 
     RMS gradient =  2.51E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.492    1.492    0.000     0.000     4.190
 C1 #1      H1 #6          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H2 #7          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H3 #8          1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      N2 #3          3   53     0      1.319    1.320   -0.001     0.000     7.637
 C2 #2      C5 #5          3    1     0      1.492    1.492    0.000     0.000     4.190
 N2 #3      N1 #4         53   47     0      1.140    1.140    0.000     0.000    12.192
 C5 #5      H4 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #5      H5 #10         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #5      H6 #11         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.0008


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     109.240    108.385      0.855      0.010      0.650
 C2   C1 #1      H2     3    1    5    0     111.230    108.385      2.845      0.113      0.650
 C2   C1 #1      H3     3    1    5    0     109.240    108.385      0.855      0.010      0.650
 H1   C1 #1      H2     5    1    5    0     109.088    108.836      0.252      0.001      0.516
 H1   C1 #1      H3     5    1    5    0     108.919    108.836      0.083      0.000      0.516
 H2   C1 #1      H3     5    1    5    0     109.088    108.836      0.252      0.001      0.516
 C1   C2 #2      N2     1    3   53    0     119.242    115.065      4.177      0.391      1.052
 C1   C2 #2      C5     1    3    1    0     121.516    118.016      3.500      0.302      1.151
 N2   C2 #2      C5    53    3    1    0     119.242    115.065      4.177      0.391      1.052
 C2   N2 #3      N1     3   53   47    0     180.000    180.000      0.000      0.000      0.574
 C2   C5 #5      H4     3    1    5    0     109.240    108.385      0.855      0.010      0.650
 C2   C5 #5      H5     3    1    5    0     111.231    108.385      2.846      0.113      0.650
 C2   C5 #5      H6     3    1    5    0     109.240    108.385      0.855      0.010      0.650
 H4   C5 #5      H5     5    1    5    0     109.088    108.836      0.252      0.001      0.516
 H4   C5 #5      H6     5    1    5    0     108.918    108.836      0.082      0.000      0.516
 H5   C5 #5      H6     5    1    5    0     109.088    108.836      0.252      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.3535


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     109.240      0.855      0.000      0.000      0.157
 H1   C1 #1      C2     5    1    3    0     109.240      0.855      0.000      0.000      0.115
 C2   C1 #1      H2     3    1    5    0     111.230      2.845      0.000      0.000      0.157
 H2   C1 #1      C2     5    1    3    0     111.230      2.845      0.000      0.000      0.115
 C2   C1 #1      H3     3    1    5    0     109.240      0.855      0.000      0.000      0.157
 H3   C1 #1      C2     5    1    3    0     109.240      0.855      0.000      0.000      0.115
 H1   C1 #1      H2     5    1    5    0     109.088      0.252      0.000      0.000      0.115
 H2   C1 #1      H1     5    1    5    0     109.088      0.252      0.000      0.000      0.115
 H1   C1 #1      H3     5    1    5    0     108.919      0.083      0.000      0.000      0.115
 H3   C1 #1      H1     5    1    5    0     108.919      0.083      0.000      0.000      0.115
 H2   C1 #1      H3     5    1    5    0     109.088      0.252      0.000      0.000      0.115
 H3   C1 #1      H2     5    1    5    0     109.088      0.252      0.000      0.000      0.115
 C1   C2 #2      N2     1    3   53    0     119.242      4.177      0.000     -0.001      0.300
 N2   C2 #2      C1    53    3    1    0     119.242      4.177     -0.001     -0.003      0.300
 C1   C2 #2      C5     1    3    1    0     121.516      3.500      0.000     -0.001      0.358
 C5   C2 #2      C1     1    3    1    0     121.516      3.500      0.000     -0.001      0.358
 N2   C2 #2      C5    53    3    1    0     119.242      4.177     -0.001     -0.003      0.300
 C5   C2 #2      N2     1    3   53    0     119.242      4.177      0.000     -0.001      0.300
 C2   C5 #5      H4     3    1    5    0     109.240      0.855      0.000      0.000      0.157
 H4   C5 #5      C2     5    1    3    0     109.240      0.855      0.000      0.000      0.115
 C2   C5 #5      H5     3    1    5    0     111.231      2.846      0.000      0.000      0.157
 H5   C5 #5      C2     5    1    3    0     111.231      2.846      0.000      0.000      0.115
 C2   C5 #5      H6     3    1    5    0     109.240      0.855      0.000      0.000      0.157
 H6   C5 #5      C2     5    1    3    0     109.240      0.855      0.000      0.000      0.115
 H4   C5 #5      H5     5    1    5    0     109.088      0.252      0.000      0.000      0.115
 H5   C5 #5      H4     5    1    5    0     109.088      0.252      0.000      0.000      0.115
 H4   C5 #5      H6     5    1    5    0     108.918      0.082      0.000      0.000      0.115
 H6   C5 #5      H4     5    1    5    0     108.918      0.082      0.000      0.000      0.115
 H5   C5 #5      H6     5    1    5    0     109.088      0.252      0.000      0.000      0.115
 H6   C5 #5      H5     5    1    5    0     109.088      0.252      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0098


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   N2   C5 #5          1  3 53  1         0.000       0.000      0.130
 C1   C2   C5   N2 #3          1  3  1 53         0.000       0.000      0.130
 N2   C2   C5   C1 #1         53  3  1  1         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C5 #5      H4        1   3   1   5     0      59.523     0.008  -0.073   0.085   0.531
 C1   C2 #2      C5 #5      H5        1   3   1   5     0     180.000     0.000  -0.073   0.085   0.531
 C1   C2 #2      C5 #5      H6        1   3   1   5     0     -59.524     0.008  -0.073   0.085   0.531
 N2   C2 #2      C1 #1      H1       53   3   1   5     0    -120.476     0.372   0.000   0.501   0.000
 N2   C2 #2      C1 #1      H2       53   3   1   5     0       0.000     0.000   0.000   0.501   0.000
 N2   C2 #2      C1 #1      H3       53   3   1   5     0     120.476     0.372   0.000   0.501   0.000
 N2   C2 #2      C5 #5      H4       53   3   1   5     0    -120.477     0.372   0.000   0.501   0.000
 N2   C2 #2      C5 #5      H5       53   3   1   5     0       0.000     0.000   0.000   0.501   0.000
 N2   C2 #2      C5 #5      H6       53   3   1   5     0     120.476     0.372   0.000   0.501   0.000
 C5   C2 #2      C1 #1      H1        1   3   1   5     0      59.524     0.008  -0.073   0.085   0.531
 C5   C2 #2      C1 #1      H2        1   3   1   5     0    -180.000     0.000  -0.073   0.085   0.531
 C5   C2 #2      C1 #1      H3        1   3   1   5     0     -59.524     0.008  -0.073   0.085   0.531

   TOTAL TORSION STRAIN ENERGY =     1.5213


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.552     2.248     6.125    -3.877    -3.218     1.521

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      C1 #1       3.443    0.020    0.341   -0.322   -1.609  3.914  0.070 
 C5 #5      N1 #4       3.443    0.020    0.341   -0.322   -1.609  3.914  0.070 
 H1 #6      N2 #3       3.135    0.008    0.145   -0.137    0.000  3.563  0.030 
 H1 #6      C5 #5       2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H2 #7      N2 #3       2.535    0.877    1.412   -0.536    0.000  3.563  0.030 
 H2 #7      N1 #4       3.288   -0.019    0.081   -0.100    0.000  3.563  0.030 
 H2 #7      C5 #5       3.516   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H3 #8      N2 #3       3.135    0.008    0.145   -0.137    0.000  3.563  0.030 
 H3 #8      C5 #5       2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H4 #9      C1 #1       2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H4 #9      N2 #3       3.135    0.008    0.145   -0.137    0.000  3.563  0.030 
 H4 #9      H3 #8       2.720   -0.012    0.065   -0.076    0.000  2.970  0.022 
 H5 #10     C1 #1       3.516   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H5 #10     N2 #3       2.535    0.877    1.412   -0.536    0.000  3.563  0.030 
 H5 #10     N1 #4       3.288   -0.019    0.081   -0.100    0.000  3.563  0.030 
 H6 #11     C1 #1       2.877    0.169    0.409   -0.240    0.000  3.599  0.028 
 H6 #11     N2 #3       3.135    0.008    0.145   -0.137    0.000  3.563  0.030 
 H6 #11     H1 #6       2.720   -0.012    0.065   -0.076    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: OC02A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    O1 #3        51    C4 #4         1
 H1 #5        52    H2 #6         5    H3 #7         5    H4 #8         5
 H5 #9         5    H6 #10        5    H7 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=OR   O1 #3       O=+    C4 #4       CR  
 H1 #5       HO=+   H2 #6       HC     H3 #7       HC     H4 #8       HC  
 H5 #9       HC     H6 #10      HC     H7 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.061    C2 #2      0.828    O1 #3     -0.450    C4 #4      0.061
 H1 #5      0.500    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H5 #9      0.000    H6 #10     0.000    H7 #11     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    O1 #3      1.000    C4 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H5 #9      0.000    H6 #10     0.000    H7 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     14.28224
 
 Bond Stretching          0.00185
 Angle Bending            0.98929
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.01081
 Bond Torsion
     Rotatable Bonds      6.70587
     Ring Bonds           0.00000
     Total Torsion        6.70587
 Nonbonded
     vdW Repulsion        4.19354
     vdW Attraction      -2.91501
     Net vdW              1.27853
 Electrostatic            5.29589
 
     RMS gradient =  1.43E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.494    1.492    0.002     0.001     4.190
 C1 #1      H2 #6          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H3 #7          1    5     0      1.092    1.093   -0.001     0.001     4.766
 C1 #1      H4 #8          1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      O1 #3          3   51     0      1.290    1.290    0.000     0.000     8.562
 C2 #2      C4 #4          3    1     0      1.492    1.492    0.000     0.000     4.190
 O1 #3      H1 #5         51   52     0      0.988    0.987    0.001     0.000     7.100
 C4 #4      H5 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #4      H6 #10         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C4 #4      H7 #11         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.0018


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H2     3    1    5    0     109.211    108.385      0.826      0.010      0.650
 C2   C1 #1      H3     3    1    5    0     110.597    108.385      2.212      0.069      0.650
 C2   C1 #1      H4     3    1    5    0     109.212    108.385      0.827      0.010      0.650
 H2   C1 #1      H3     5    1    5    0     109.579    108.836      0.743      0.006      0.516
 H2   C1 #1      H4     5    1    5    0     108.629    108.836     -0.207      0.000      0.516
 H3   C1 #1      H4     5    1    5    0     109.579    108.836      0.743      0.006      0.516
 C1   C2 #2      O1     1    3   51    0     120.671    116.573      4.098      0.415      1.160
 C1   C2 #2      C4     1    3    1    0     120.865    118.016      2.849      0.201      1.151
 O1   C2 #2      C4    51    3    1    0     118.464    116.573      1.891      0.090      1.160
 C2   O1 #3      H1     3   51   52    0     113.687    111.360      2.327      0.107      0.913
 C2   C4 #4      H5     3    1    5    0     109.341    108.385      0.956      0.013      0.650
 C2   C4 #4      H6     3    1    5    0     109.903    108.385      1.518      0.032      0.650
 C2   C4 #4      H7     3    1    5    0     109.341    108.385      0.956      0.013      0.650
 H5   C4 #4      H6     5    1    5    0     109.730    108.836      0.894      0.009      0.516
 H5   C4 #4      H7     5    1    5    0     108.775    108.836     -0.061      0.000      0.516
 H6   C4 #4      H7     5    1    5    0     109.730    108.836      0.894      0.009      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.9893


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H2     3    1    5    0     109.211      0.826      0.002      0.001      0.157
 H2   C1 #1      C2     5    1    3    0     109.211      0.826      0.000      0.000      0.115
 C2   C1 #1      H3     3    1    5    0     110.597      2.212      0.002      0.001      0.157
 H3   C1 #1      C2     5    1    3    0     110.597      2.212     -0.001     -0.001      0.115
 C2   C1 #1      H4     3    1    5    0     109.212      0.827      0.002      0.001      0.157
 H4   C1 #1      C2     5    1    3    0     109.212      0.827      0.000      0.000      0.115
 H2   C1 #1      H3     5    1    5    0     109.579      0.743      0.000      0.000      0.115
 H3   C1 #1      H2     5    1    5    0     109.579      0.743     -0.001      0.000      0.115
 H2   C1 #1      H4     5    1    5    0     108.629     -0.207      0.000      0.000      0.115
 H4   C1 #1      H2     5    1    5    0     108.629     -0.207      0.000      0.000      0.115
 H3   C1 #1      H4     5    1    5    0     109.579      0.743     -0.001      0.000      0.115
 H4   C1 #1      H3     5    1    5    0     109.579      0.743      0.000      0.000      0.115
 C1   C2 #2      O1     1    3   51    0     120.671      4.098      0.002      0.005      0.300
 O1   C2 #2      C1    51    3    1    0     120.671      4.098      0.000      0.000      0.300
 C1   C2 #2      C4     1    3    1    0     120.865      2.849      0.002      0.004      0.358
 C4   C2 #2      C1     1    3    1    0     120.865      2.849      0.000      0.000      0.358
 O1   C2 #2      C4    51    3    1    0     118.464      1.891      0.000      0.000      0.300
 C4   C2 #2      O1     1    3   51    0     118.464      1.891      0.000      0.000      0.300
 C2   O1 #3      H1     3   51   52    0     113.687      2.327      0.000      0.000      0.300
 H1   O1 #3      C2    52   51    3    0     113.687      2.327      0.001      0.000      0.100
 C2   C4 #4      H5     3    1    5    0     109.341      0.956      0.000      0.000      0.157
 H5   C4 #4      C2     5    1    3    0     109.341      0.956      0.000      0.000      0.115
 C2   C4 #4      H6     3    1    5    0     109.903      1.518      0.000      0.000      0.157
 H6   C4 #4      C2     5    1    3    0     109.903      1.518     -0.001      0.000      0.115
 C2   C4 #4      H7     3    1    5    0     109.341      0.956      0.000      0.000      0.157
 H7   C4 #4      C2     5    1    3    0     109.341      0.956      0.000      0.000      0.115
 H5   C4 #4      H6     5    1    5    0     109.730      0.894      0.000      0.000      0.115
 H6   C4 #4      H5     5    1    5    0     109.730      0.894     -0.001      0.000      0.115
 H5   C4 #4      H7     5    1    5    0     108.775     -0.061      0.000      0.000      0.115
 H7   C4 #4      H5     5    1    5    0     108.775     -0.061      0.000      0.000      0.115
 H6   C4 #4      H7     5    1    5    0     109.730      0.894     -0.001      0.000      0.115
 H7   C4 #4      H6     5    1    5    0     109.730      0.894      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0108


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   O1   C4 #4          1  3 51  1         0.000       0.000      0.146
 C1   C2   C4   O1 #3          1  3  1 51         0.000       0.000      0.146
 O1   C2   C4   C1 #1         51  3  1  1         0.000       0.000      0.146

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      O1 #3      H1        1   3  51  52     0       0.000     0.000   0.000  13.549   0.000
 C1   C2 #2      C4 #4      H5        1   3   1   5     0      59.496     0.008  -0.073   0.085   0.531
 C1   C2 #2      C4 #4      H6        1   3   1   5     0     180.000     0.000  -0.073   0.085   0.531
 C1   C2 #2      C4 #4      H7        1   3   1   5     0     -59.497     0.008  -0.073   0.085   0.531
 O1   C2 #2      C1 #1      H2       51   3   1   5     0    -120.669     1.491   0.000   1.543   0.350
 O1   C2 #2      C1 #1      H3       51   3   1   5     0       0.000     0.350   0.000   1.543   0.350
 O1   C2 #2      C1 #1      H4       51   3   1   5     0     120.668     1.491   0.000   1.543   0.350
 O1   C2 #2      C4 #4      H5       51   3   1   5     0    -120.504     1.495   0.000   1.543   0.350
 O1   C2 #2      C4 #4      H6       51   3   1   5     0       0.000     0.350   0.000   1.543   0.350
 O1   C2 #2      C4 #4      H7       51   3   1   5     0     120.503     1.495   0.000   1.543   0.350
 C4   C2 #2      C1 #1      H2        1   3   1   5     0      59.332     0.008  -0.073   0.085   0.531
 C4   C2 #2      C1 #1      H3        1   3   1   5     0     180.000     0.000  -0.073   0.085   0.531
 C4   C2 #2      C1 #1      H4        1   3   1   5     0     -59.331     0.008  -0.073   0.085   0.531
 C4   C2 #2      O1 #3      H1        1   3  51  52     0    -180.000     0.000   0.000  13.549   0.000

   TOTAL TORSION STRAIN ENERGY =     6.7059


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.280     1.279     4.194    -2.915     5.296     6.706

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #5      C1 #1       2.478    0.459    0.862   -0.403    3.005  3.276  0.033 
 H1 #5      C4 #4       3.265   -0.033    0.034   -0.068    2.291  3.276  0.033 
 H2 #6      O1 #3       3.126   -0.038    0.027   -0.065    0.000  3.035  0.039 
 H2 #6      C4 #4       2.866    0.180    0.426   -0.246    0.000  3.599  0.028 
 H3 #7      O1 #3       2.537    0.096    0.347   -0.252    0.000  3.035  0.039 
 H3 #7      C4 #4       3.506   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H3 #7      H1 #5       2.153    0.224    0.452   -0.228    0.000  2.792  0.021 
 H4 #8      O1 #3       3.126   -0.038    0.027   -0.065    0.000  3.035  0.039 
 H4 #8      C4 #4       2.866    0.180    0.426   -0.246    0.000  3.599  0.028 
 H5 #9      C1 #1       2.869    0.177    0.422   -0.244    0.000  3.599  0.028 
 H5 #9      O1 #3       3.104   -0.038    0.029   -0.068    0.000  3.035  0.039 
 H5 #9      H4 #8       2.706   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H6 #10     C1 #1       3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H6 #10     O1 #3       2.481    0.156    0.447   -0.291    0.000  3.035  0.039 
 H7 #11     C1 #1       2.869    0.177    0.422   -0.244    0.000  3.599  0.028 
 H7 #11     O1 #3       3.104   -0.038    0.029   -0.068    0.000  3.035  0.039 
 H7 #11     H2 #6       2.706   -0.010    0.069   -0.079    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: PO02A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    H1 #3        71    H2 #4        71
 H3 #5        71
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO     O1 #2       OP     H1 #3       HP     H2 #4       HP  
 H3 #5       HP  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.809    O1 #2     -0.700    H1 #3     -0.036    H2 #4     -0.036
 H3 #5     -0.036
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    H1 #3      0.000    H2 #4      0.000
 H3 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.00211
 
 Bond Stretching          0.00001
 Angle Bending            0.00212
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00003
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  1.56E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      O1 #2         25   32     0      1.510    1.510    0.000     0.000     8.296
 P1 #1      H1 #3         25   71     0      1.411    1.411    0.000     0.000     3.001
 P1 #1      H2 #4         25   71     0      1.411    1.411    0.000     0.000     3.001
 P1 #1      H3 #5         25   71     0      1.411    1.411    0.000     0.000     3.001

      TOTAL BOND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      H1    32   25   71    0     117.573    117.733     -0.160      0.000      0.642
 O1   P1 #1      H2    32   25   71    0     117.573    117.733     -0.160      0.000      0.642
 O1   P1 #1      H3    32   25   71    0     117.573    117.733     -0.160      0.000      0.642
 H1   P1 #1      H2    71   25   71    0     100.289    100.483     -0.194      0.000      0.419
 H1   P1 #1      H3    71   25   71    0     100.289    100.483     -0.194      0.000      0.419
 H2   P1 #1      H3    71   25   71    0     100.289    100.483     -0.194      0.000      0.419

     TOTAL ANGLE STRAIN ENERGY =     0.0021


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   P1 #1      H1    32   25   71    0     117.573     -0.160      0.000      0.000      0.150
 O1   P1 #1      H2    32   25   71    0     117.573     -0.160      0.000      0.000      0.150
 O1   P1 #1      H3    32   25   71    0     117.573     -0.160      0.000      0.000      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: PO05A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C4 #1         1    N1 #2        43    P1 #3        25    O1 #4        32
 O2 #5        32    C11 #6        1    H1 #7        28    HC8 #8        5
 HC9 #9        5    HC10 #10      5    HC11 #11      5    HC12 #12      5
 HC13 #13      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C4 #1       CR     N1 #2       NPO2   P1 #3       PO2    O1 #4       O2P 
 O2 #5       O2P    C11 #6      CR     H1 #7       HNPO   HC8 #8      HC  
 HC9 #9      HC     HC10 #10    HC     HC11 #11    HC     HC12 #12    HC  
 HC13 #13    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C4 #1      0.356    N1 #2     -1.114    P1 #3      1.238    O1 #4     -0.950
 O2 #5     -0.950    C11 #6     0.000    H1 #7      0.420    HC8 #8     0.000
 HC9 #9     0.000    HC10 #10   0.000    HC11 #11   0.000    HC12 #12   0.000
 HC13 #13   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C4 #1      0.000    N1 #2      0.000    P1 #3      0.000    O1 #4     -0.500
 O2 #5     -0.500    C11 #6     0.000    H1 #7      0.000    HC8 #8     0.000
 HC9 #9     0.000    HC10 #10   0.000    HC11 #11   0.000    HC12 #12   0.000
 HC13 #13   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -109.74485
 
 Bond Stretching          0.46699
 Angle Bending            2.55527
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.07902
 Bond Torsion
     Rotatable Bonds     -0.39901
     Ring Bonds           0.00000
     Total Torsion       -0.39901
 Nonbonded
     vdW Repulsion        5.43452
     vdW Attraction      -4.59853
     Net vdW              0.83599
 Electrostatic         -113.28310
 
     RMS gradient =  2.89E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C4 #1      N1 #2          1   43     0      1.451    1.472   -0.021     0.126     3.971
 C4 #1      HC8 #8         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C4 #1      HC9 #9         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #1      HC10 #10       1    5     0      1.093    1.093    0.000     0.000     4.766
 N1 #2      P1 #3         43   25     0      1.732    1.762   -0.030     0.223     3.237
 N1 #2      H1 #7         43   28     0      1.017    1.028   -0.011     0.060     6.265
 P1 #3      O1 #4         25   32     0      1.502    1.510   -0.008     0.034     8.296
 P1 #3      O2 #5         25   32     0      1.504    1.510   -0.006     0.024     8.296
 P1 #3      C11 #6        25    1     0      1.809    1.810   -0.001     0.000     2.980
 C11 #6     HC11 #11       1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #6     HC12 #12       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #6     HC13 #13       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.4670


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C4 #1      HC8   43    1    5    0     111.225    109.083      2.142      0.069      0.692
 N1   C4 #1      HC9   43    1    5    0     110.309    109.083      1.226      0.023      0.692
 N1   C4 #1      HC10  43    1    5    0     109.261    109.083      0.178      0.000      0.692
 HC8  C4 #1      HC9    5    1    5    0     109.386    108.836      0.550      0.003      0.516
 HC8  C4 #1      HC10   5    1    5    0     108.451    108.836     -0.385      0.002      0.516
 HC9  C4 #1      HC10   5    1    5    0     108.135    108.836     -0.701      0.006      0.516
 C4   N1 #2      P1     1   43   25    0     118.226    115.637      2.589      0.123      0.853
 C4   N1 #2      H1     1   43   28    0     118.510    113.739      4.771      0.312      0.646
 P1   N1 #2      H1    25   43   28    0     110.242    118.274     -8.032      0.699      0.468
 N1   P1 #3      O1    43   25   32    0     107.927    110.308     -2.381      0.159      1.257
 N1   P1 #3      O2    43   25   32    0     104.784    110.308     -5.524      0.873      1.257
 N1   P1 #3      C11   43   25    1    0     101.532     98.760      2.772      0.197      1.190
 O1   P1 #3      O2    32   25   32    0     124.136    122.857      1.279      0.044      1.248
 O1   P1 #3      C11   32   25    1    0     108.609    107.891      0.718      0.013      1.186
 O2   P1 #3      C11   32   25    1    0     107.547    107.891     -0.344      0.003      1.186
 P1   C11 #6     HC11  25    1    5    0     110.426    109.486      0.940      0.009      0.487
 P1   C11 #6     HC12  25    1    5    0     110.800    109.486      1.314      0.018      0.487
 P1   C11 #6     HC13  25    1    5    0     109.576    109.486      0.090      0.000      0.487
 HC11 C11 #6     HC12   5    1    5    0     108.874    108.836      0.038      0.000      0.516
 HC11 C11 #6     HC13   5    1    5    0     108.677    108.836     -0.159      0.000      0.516
 HC12 C11 #6     HC13   5    1    5    0     108.435    108.836     -0.401      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.5553


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C4 #1      HC8   43    1    5    0     111.225      2.142     -0.021     -0.033      0.300
 HC8  C4 #1      N1     5    1   43    0     111.225      2.142     -0.001      0.000      0.100
 N1   C4 #1      HC9   43    1    5    0     110.309      1.226     -0.021     -0.019      0.300
 HC9  C4 #1      N1     5    1   43    0     110.309      1.226      0.000      0.000      0.100
 N1   C4 #1      HC10  43    1    5    0     109.261      0.178     -0.021     -0.003      0.300
 HC10 C4 #1      N1     5    1   43    0     109.261      0.178      0.000      0.000      0.100
 HC8  C4 #1      HC9    5    1    5    0     109.386      0.550     -0.001      0.000      0.115
 HC9  C4 #1      HC8    5    1    5    0     109.386      0.550      0.000      0.000      0.115
 HC8  C4 #1      HC10   5    1    5    0     108.451     -0.385     -0.001      0.000      0.115
 HC10 C4 #1      HC8    5    1    5    0     108.451     -0.385      0.000      0.000      0.115
 HC9  C4 #1      HC10   5    1    5    0     108.135     -0.701      0.000      0.000      0.115
 HC10 C4 #1      HC9    5    1    5    0     108.135     -0.701      0.000      0.000      0.115
 C4   N1 #2      P1     1   43   25    0     118.226      2.589     -0.021     -0.040      0.300
 P1   N1 #2      C4    25   43    1    0     118.226      2.589     -0.030     -0.098      0.500
 C4   N1 #2      H1     1   43   28    0     118.510      4.771     -0.021     -0.074      0.300
 H1   N1 #2      C4    28   43    1    0     118.510      4.771     -0.011     -0.014      0.100
 P1   N1 #2      H1    25   43   28    0     110.242     -8.032     -0.030      0.212      0.350
 H1   N1 #2      P1    28   43   25    0     110.242     -8.032     -0.011      0.011      0.050
 N1   P1 #3      O1    43   25   32    0     107.927     -2.381     -0.030      0.054      0.300
 O1   P1 #3      N1    32   25   43    0     107.927     -2.381     -0.008      0.013      0.300
 N1   P1 #3      O2    43   25   32    0     104.784     -5.524     -0.030      0.125      0.300
 O2   P1 #3      N1    32   25   43    0     104.784     -5.524     -0.006      0.026      0.300
 N1   P1 #3      C11   43   25    1    0     101.532      2.772     -0.030     -0.063      0.300
 C11  P1 #3      N1     1   25   43    0     101.532      2.772     -0.001     -0.002      0.300
 O1   P1 #3      O2    32   25   32    0     124.136      1.279     -0.008     -0.007      0.300
 O2   P1 #3      O1    32   25   32    0     124.136      1.279     -0.006     -0.006      0.300
 O1   P1 #3      C11   32   25    1    0     108.609      0.718     -0.008     -0.004      0.300
 C11  P1 #3      O1     1   25   32    0     108.609      0.718     -0.001      0.000      0.300
 O2   P1 #3      C11   32   25    1    0     107.547     -0.344     -0.006      0.002      0.300
 C11  P1 #3      O2     1   25   32    0     107.547     -0.344     -0.001      0.000      0.300
 P1   C11 #6     HC11  25    1    5    0     110.426      0.940     -0.001     -0.001      0.350
 HC11 C11 #6     P1     5    1   25    0     110.426      0.940      0.001      0.000      0.050
 P1   C11 #6     HC12  25    1    5    0     110.800      1.314     -0.001     -0.001      0.350
 HC12 C11 #6     P1     5    1   25    0     110.800      1.314      0.000      0.000      0.050
 P1   C11 #6     HC13  25    1    5    0     109.576      0.090     -0.001      0.000      0.350
 HC13 C11 #6     P1     5    1   25    0     109.576      0.090      0.000      0.000      0.050
 HC11 C11 #6     HC12   5    1    5    0     108.874      0.038      0.001      0.000      0.115
 HC12 C11 #6     HC11   5    1    5    0     108.874      0.038      0.000      0.000      0.115
 HC11 C11 #6     HC13   5    1    5    0     108.677     -0.159      0.001      0.000      0.115
 HC13 C11 #6     HC11   5    1    5    0     108.677     -0.159      0.000      0.000      0.115
 HC12 C11 #6     HC13   5    1    5    0     108.435     -0.401      0.000      0.000      0.115
 HC13 C11 #6     HC12   5    1    5    0     108.435     -0.401      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0790


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N1   P1   H1 #7          1 43 25 28        36.337       0.000      0.000
 C4   N1   H1   P1 #3          1 43 28 25       -36.450       0.000      0.000
 P1   N1   H1   C4 #1         25 43 28  1        33.810       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C4   N1 #2      P1 #3      O1        1  43  25  32     0      46.913     2.894   2.108   1.896   0.965
 C4   N1 #2      P1 #3      O2        1  43  25  32     0    -179.030     0.001   2.108   1.896   0.965
 C4   N1 #2      P1 #3      C11       1  43  25   1     0     -67.185    -3.128  -2.686  -1.512   0.591
 N1   P1 #3      C11 #6     HC11     43  25   1   5     0     -56.412     0.004   0.000   0.000   0.466
 N1   P1 #3      C11 #6     HC12     43  25   1   5     0      64.299     0.006   0.000   0.000   0.466
 N1   P1 #3      C11 #6     HC13     43  25   1   5     0    -176.089     0.005   0.000   0.000   0.466
 P1   N1 #2      C4 #1      HC8      25  43   1   5     0     -46.672     0.007   0.000   0.000   0.061
 P1   N1 #2      C4 #1      HC9      25  43   1   5     0      74.891     0.009   0.000   0.000   0.061
 P1   N1 #2      C4 #1      HC10     25  43   1   5     0    -166.366     0.007   0.000   0.000   0.061
 O1   P1 #3      N1 #2      H1       32  25  43  28     0    -172.250     0.007   2.977   0.732  -0.502
 O1   P1 #3      C11 #6     HC11     32  25   1   5     0    -170.002     0.010   0.000  -0.130   0.214
 O1   P1 #3      C11 #6     HC12     32  25   1   5     0     -49.290    -0.058   0.000  -0.130   0.214
 O1   P1 #3      C11 #6     HC13     32  25   1   5     0      70.322    -0.100   0.000  -0.130   0.214
 O2   P1 #3      N1 #2      H1       32  25  43  28     0     -38.193     2.792   2.977   0.732  -0.502
 O2   P1 #3      C11 #6     HC11     32  25   1   5     0      53.322    -0.077   0.000  -0.130   0.214
 O2   P1 #3      C11 #6     HC12     32  25   1   5     0     174.034     0.004   0.000  -0.130   0.214
 O2   P1 #3      C11 #6     HC13     32  25   1   5     0     -66.355    -0.103   0.000  -0.130   0.214
 C11  P1 #3      N1 #2      H1        1  25  43  28     0      73.651    -2.879  -3.730  -0.531   0.000
 H1   N1 #2      C4 #1      HC8      28  43   1   5     0     175.728     0.006  -0.249   0.382   0.343
 H1   N1 #2      C4 #1      HC9      28  43   1   5     0     -62.709     0.122  -0.249   0.382   0.343
 H1   N1 #2      C4 #1      HC10     28  43   1   5     0      56.034     0.072  -0.249   0.382   0.343

   TOTAL TORSION STRAIN ENERGY =    -0.3990


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -112.846     0.836     5.435    -4.599  -113.283    -0.399

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C4 #1       3.079    0.318    0.854   -0.536  -26.895  3.795  0.069 
 O2 #5      C4 #1       3.914   -0.066    0.046   -0.113  -21.231  3.795  0.069 
 C11 #6     C4 #1       3.279    0.183    0.629   -0.446    0.000  3.938  0.068 
 H1 #7      C11 #6      3.013   -0.020    0.094   -0.114    0.000  3.276  0.033 
 HC8 #8     P1 #3       2.888    0.142    0.526   -0.384    0.000  3.449  0.061 
 HC8 #8     O1 #4       2.659    0.255    0.575   -0.320    0.000  3.368  0.034 
 HC8 #8     C11 #6      3.575   -0.028    0.031   -0.059    0.000  3.599  0.028 
 HC9 #9     P1 #3       3.096   -0.012    0.233   -0.245    0.000  3.449  0.061 
 HC9 #9     O1 #4       3.563   -0.031    0.017   -0.048    0.000  3.368  0.034 
 HC9 #9     C11 #6      2.991    0.079    0.266   -0.187    0.000  3.599  0.028 
 HC9 #9     H1 #7       2.524   -0.007    0.074   -0.082    0.000  2.792  0.021 
 HC10 #10   P1 #3       3.658   -0.054    0.028   -0.082    0.000  3.449  0.061 
 HC10 #10   H1 #7       2.472    0.002    0.096   -0.093    0.000  2.792  0.021 
 HC11 #11   C4 #1       3.541   -0.028    0.035   -0.062    0.000  3.599  0.028 
 HC11 #11   N1 #2       2.906    0.124    0.348   -0.224    0.000  3.563  0.030 
 HC11 #11   O1 #4       3.617   -0.029    0.014   -0.043    0.000  3.368  0.034 
 HC11 #11   O2 #5       2.888    0.040    0.227   -0.187    0.000  3.368  0.034 
 HC11 #11   H1 #7       2.799   -0.021    0.020   -0.042    0.000  2.792  0.021 
 HC11 #11   HC9 #9      3.129   -0.020    0.011   -0.031    0.000  2.970  0.022 
 HC12 #12   C4 #1       2.998    0.075    0.259   -0.184    0.000  3.599  0.028 
 HC12 #12   N1 #2       2.982    0.071    0.260   -0.189    0.000  3.563  0.030 
 HC12 #12   O1 #4       2.888    0.040    0.228   -0.187    0.000  3.368  0.034 
 HC12 #12   O2 #5       3.611   -0.030    0.014   -0.044    0.000  3.368  0.034 
 HC12 #12   HC9 #9      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 HC13 #13   N1 #2       3.714   -0.028    0.017   -0.045    0.000  3.563  0.030 
 HC13 #13   O1 #4       3.025   -0.007    0.131   -0.139    0.000  3.368  0.034 
 HC13 #13   O2 #5       2.974    0.006    0.161   -0.155    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: PR01A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    H2 #2        71    H3 #3        71    H4 #4        71
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      H2 #2       HP     H3 #3       HP     H4 #4       HP  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.288    H2 #2      0.096    H3 #3      0.096    H4 #4      0.096
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.00000
 
 Bond Stretching          0.00000
 Angle Bending            0.00000
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.00000
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  1.03E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      H2 #2         26   71     0      1.415    1.415    0.000     0.000     2.959
 P1 #1      H3 #3         26   71     0      1.415    1.415    0.000     0.000     2.959
 P1 #1      H4 #4         26   71     0      1.415    1.415    0.000     0.000     2.959

      TOTAL BOND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H2   P1 #1      H3    71   26   71    0      94.470     94.470      0.000      0.000      0.473
 H2   P1 #1      H4    71   26   71    0      94.470     94.470      0.000      0.000      0.473
 H3   P1 #1      H4    71   26   71    0      94.470     94.470      0.000      0.000      0.473

     TOTAL ANGLE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 H2   P1   H3   H4 #4         71 26 71 71        83.409       0.000      0.000
 H2   P1   H4   H3 #3         71 26 71 71       -83.409       0.000      0.000
 H3   P1   H4   H2 #2         71 26 71 71        83.409       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: PR02A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    P1 #2        26    H1 #3        71    H2 #4        71
 H3 #5         5    H4 #6         5    H5 #7         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     P1 #2       P      H1 #3       HP     H2 #4       HP  
 H3 #5       HC     H4 #6       HC     H5 #7       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.167    P1 #2     -0.359    H1 #3      0.096    H2 #4      0.096
 H3 #5      0.000    H4 #6      0.000    H5 #7      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    P1 #2      0.000    H1 #3      0.000    H2 #4      0.000
 H3 #5      0.000    H4 #6      0.000    H5 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.18897
 
 Bond Stretching          0.00405
 Angle Bending            0.03179
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00769
 Bond Torsion
     Rotatable Bonds      0.25688
     Ring Bonds           0.00000
     Total Torsion        0.25688
 Nonbonded
     vdW Repulsion        0.13576
     vdW Attraction      -0.23183
     Net vdW             -0.09607
 Electrostatic            0.00000
 
     RMS gradient =  8.83E-04 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      P1 #2          1   26     0      1.834    1.830    0.004     0.004     2.790
 C1 #1      H3 #5          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H4 #6          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H5 #7          1    5     0      1.093    1.093    0.000     0.000     4.766
 P1 #2      H1 #3         26   71     0      1.415    1.415    0.000     0.000     2.959
 P1 #2      H2 #4         26   71     0      1.415    1.415    0.000     0.000     2.959

      TOTAL BOND STRAIN ENERGY =     0.0040


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P1   C1 #1      H3    26    1    5    0     110.591    111.172     -0.581      0.003      0.466
 P1   C1 #1      H4    26    1    5    0     110.488    111.172     -0.684      0.005      0.466
 P1   C1 #1      H5    26    1    5    0     110.488    111.172     -0.684      0.005      0.466
 H3   C1 #1      H4     5    1    5    0     108.398    108.836     -0.438      0.002      0.516
 H3   C1 #1      H5     5    1    5    0     108.398    108.836     -0.438      0.002      0.516
 H4   C1 #1      H5     5    1    5    0     108.404    108.836     -0.432      0.002      0.516
 C1   P1 #2      H1     1   26   71    0      97.440     97.353      0.087      0.000      0.672
 C1   P1 #2      H2     1   26   71    0      97.440     97.353      0.087      0.000      0.672
 H1   P1 #2      H2    71   26   71    0      95.551     94.470      1.081      0.012      0.473

     TOTAL ANGLE STRAIN ENERGY =     0.0318


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P1   C1 #1      H3    26    1    5    0     110.591     -0.581      0.004     -0.002      0.350
 H3   C1 #1      P1     5    1   26    0     110.591     -0.581      0.001      0.000      0.050
 P1   C1 #1      H4    26    1    5    0     110.488     -0.684      0.004     -0.003      0.350
 H4   C1 #1      P1     5    1   26    0     110.488     -0.684      0.000      0.000      0.050
 P1   C1 #1      H5    26    1    5    0     110.488     -0.684      0.004     -0.003      0.350
 H5   C1 #1      P1     5    1   26    0     110.488     -0.684      0.000      0.000      0.050
 H3   C1 #1      H4     5    1    5    0     108.398     -0.438      0.001      0.000      0.115
 H4   C1 #1      H3     5    1    5    0     108.398     -0.438      0.000      0.000      0.115
 H3   C1 #1      H5     5    1    5    0     108.398     -0.438      0.001      0.000      0.115
 H5   C1 #1      H3     5    1    5    0     108.398     -0.438      0.000      0.000      0.115
 H4   C1 #1      H5     5    1    5    0     108.404     -0.432      0.000      0.000      0.115
 H5   C1 #1      H4     5    1    5    0     108.404     -0.432      0.000      0.000      0.115
 C1   P1 #2      H1     1   26   71    0      97.440      0.087      0.004      0.000      0.150
 C1   P1 #2      H2     1   26   71    0      97.440      0.087      0.004      0.000      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0077


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   P1   H1   H2 #4          1 26 71 71        80.048       0.000      0.000
 C1   P1   H2   H1 #3          1 26 71 71       -80.048       0.000      0.000
 H1   P1   H2   C1 #1         71 26 71  1        78.891       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H1   P1 #2      C1 #1      H3       71  26   1   5     0      48.314     0.043   0.000   0.000   0.472
 H1   P1 #2      C1 #1      H4       71  26   1   5     0     168.334     0.043   0.000   0.000   0.472
 H1   P1 #2      C1 #1      H5       71  26   1   5     0     -71.705     0.043   0.000   0.000   0.472
 H2   P1 #2      C1 #1      H3       71  26   1   5     0     -48.314     0.043   0.000   0.000   0.472
 H2   P1 #2      C1 #1      H4       71  26   1   5     0      71.705     0.043   0.000   0.000   0.472
 H2   P1 #2      C1 #1      H5       71  26   1   5     0    -168.334     0.043   0.000   0.000   0.472

   TOTAL TORSION STRAIN ENERGY =     0.2569


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.161    -0.096     0.136    -0.232     0.000     0.257

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H3 #5      H1 #3       2.622   -0.017    0.047   -0.064    0.000  2.792  0.021 
 H3 #5      H2 #4       2.622   -0.017    0.047   -0.064    0.000  2.792  0.021 
 H4 #6      H2 #4       2.807   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H5 #7      H1 #3       2.807   -0.021    0.020   -0.041    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: PR03A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    P1 #2        26    CL1 #3       12    H2 #4        71
 H3 #5         5    H4 #6         5    H5 #7         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     P1 #2       P      CL1 #3      CL     H2 #4       HP  
 H3 #5       HC     H4 #6       HC     H5 #7       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.167    P1 #2     -0.052    CL1 #3    -0.211    H2 #4      0.096
 H3 #5      0.000    H4 #6      0.000    H5 #7      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    P1 #2      0.000    CL1 #3     0.000    H2 #4      0.000
 H3 #5      0.000    H4 #6      0.000    H5 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.37672
 
 Bond Stretching          0.00634
 Angle Bending            0.05795
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00406
 Bond Torsion
     Rotatable Bonds      0.20962
     Ring Bonds           0.00000
     Total Torsion        0.20962
 Nonbonded
     vdW Repulsion        0.90411
     vdW Attraction      -0.79724
     Net vdW              0.10687
 Electrostatic            0.00000
 
     RMS gradient =  7.07E-04 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      P1 #2          1   26     0      1.835    1.830    0.005     0.006     2.790
 C1 #1      H3 #5          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H4 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H5 #7          1    5     0      1.094    1.093    0.001     0.000     4.766
 P1 #2      CL1 #3        26   12     0      2.101    2.100    0.001     0.000     2.448
 P1 #2      H2 #4         26   71     0      1.415    1.415    0.000     0.000     2.959

      TOTAL BOND STRAIN ENERGY =     0.0063


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P1   C1 #1      H3    26    1    5    0     111.278    111.172      0.106      0.000      0.466
 P1   C1 #1      H4    26    1    5    0     110.085    111.172     -1.087      0.012      0.466
 P1   C1 #1      H5    26    1    5    0     110.704    111.172     -0.468      0.002      0.466
 H3   C1 #1      H4     5    1    5    0     108.028    108.836     -0.808      0.007      0.516
 H3   C1 #1      H5     5    1    5    0     108.504    108.836     -0.332      0.001      0.516
 H4   C1 #1      H5     5    1    5    0     108.142    108.836     -0.694      0.005      0.516
 C1   P1 #2      CL1    1   26   12    0      99.840     98.926      0.914      0.021      1.147
 C1   P1 #2      H2     1   26   71    0      97.462     97.353      0.109      0.000      0.672
 CL1  P1 #2      H2    12   26   71    0      97.308     96.577      0.731      0.008      0.704

     TOTAL ANGLE STRAIN ENERGY =     0.0579


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P1   C1 #1      H3    26    1    5    0     111.278      0.106      0.005      0.000      0.350
 H3   C1 #1      P1     5    1   26    0     111.278      0.106      0.001      0.000      0.050
 P1   C1 #1      H4    26    1    5    0     110.085     -1.087      0.005     -0.005      0.350
 H4   C1 #1      P1     5    1   26    0     110.085     -1.087      0.001      0.000      0.050
 P1   C1 #1      H5    26    1    5    0     110.704     -0.468      0.005     -0.002      0.350
 H5   C1 #1      P1     5    1   26    0     110.704     -0.468      0.001      0.000      0.050
 H3   C1 #1      H4     5    1    5    0     108.028     -0.808      0.001      0.000      0.115
 H4   C1 #1      H3     5    1    5    0     108.028     -0.808      0.001      0.000      0.115
 H3   C1 #1      H5     5    1    5    0     108.504     -0.332      0.001      0.000      0.115
 H5   C1 #1      H3     5    1    5    0     108.504     -0.332      0.001      0.000      0.115
 H4   C1 #1      H5     5    1    5    0     108.142     -0.694      0.001      0.000      0.115
 H5   C1 #1      H4     5    1    5    0     108.142     -0.694      0.001      0.000      0.115
 C1   P1 #2      CL1    1   26   12    0      99.840      0.914      0.005      0.003      0.250
 CL1  P1 #2      C1    12   26    1    0      99.840      0.914      0.001      0.000      0.250
 C1   P1 #2      H2     1   26   71    0      97.462      0.109      0.005      0.000      0.150
 CL1  P1 #2      H2    12   26   71    0      97.308      0.731      0.001      0.000      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0041


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   P1   CL1  H2 #4          1 26 12 71        78.484       0.000      0.000
 C1   P1   H2   CL1 #3         1 26 71 12       -76.830       0.000      0.000
 CL1  P1   H2   C1 #1         12 26 71  1        76.745       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  P1 #2      C1 #1      H3       12  26   1   5     0      51.003     0.024   0.000   0.000   0.439
 CL1  P1 #2      C1 #1      H4       12  26   1   5     0     170.741     0.025   0.000   0.000   0.439
 CL1  P1 #2      C1 #1      H5       12  26   1   5     0     -69.746     0.028   0.000   0.000   0.439
 H2   P1 #2      C1 #1      H3       71  26   1   5     0     -47.794     0.047   0.000   0.000   0.472
 H2   P1 #2      C1 #1      H4       71  26   1   5     0      71.944     0.045   0.000   0.000   0.472
 H2   P1 #2      C1 #1      H5       71  26   1   5     0    -168.543     0.041   0.000   0.000   0.472

   TOTAL TORSION STRAIN ENERGY =     0.2096


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.316     0.107     0.904    -0.797     0.000     0.210

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H3 #5      CL1 #3      3.063    0.174    0.541   -0.367    0.000  3.713  0.053 
 H3 #5      H2 #4       2.631   -0.018    0.045   -0.062    0.000  2.792  0.021 
 H4 #6      CL1 #3      4.017   -0.044    0.019   -0.063    0.000  3.713  0.053 
 H4 #6      H2 #4       2.804   -0.021    0.020   -0.041    0.000  2.792  0.021 
 H5 #7      CL1 #3      3.244    0.025    0.278   -0.253    0.000  3.713  0.053 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: PR04A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    P1 #3        75    C4 #4         1
 H1 #5        71    H2 #6         5    H3 #7         5    H4 #8         5
 H5 #9         5    H6 #10        5    H7 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       C=P    P1 #3       -P=C   C4 #4       CR  
 H1 #5       HP     H2 #6       HC     H3 #7       HC     H4 #8       HC  
 H5 #9       HC     H6 #10      HC     H7 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.061    C2 #2      0.125    P1 #3     -0.343    C4 #4      0.061
 H1 #5      0.096    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H5 #9      0.000    H6 #10     0.000    H7 #11     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    P1 #3      0.000    C4 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H5 #9      0.000    H6 #10     0.000    H7 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.98708
 
 Bond Stretching          1.01985
 Angle Bending            1.50691
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.88032
 Bond Torsion
     Rotatable Bonds      0.43312
     Ring Bonds           0.00000
     Total Torsion        0.43312
 Nonbonded
     vdW Repulsion        8.34665
     vdW Attraction      -4.33195
     Net vdW              4.01469
 Electrostatic            0.89282
 
     RMS gradient =  1.75E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.521    1.492    0.029     0.236     4.190
 C1 #1      H2 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H3 #7          1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H4 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #2      P1 #3          3   75     0      1.754    1.710    0.044     0.534     4.191
 C2 #2      C4 #4          3    1     0      1.522    1.492    0.030     0.248     4.190
 P1 #3      H1 #5         75   71     0      1.423    1.423    0.000     0.000     2.852
 C4 #4      H5 #9          1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #4      H6 #10         1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #4      H7 #11         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.0199


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H2     3    1    5    0     109.111    108.385      0.726      0.007      0.650
 C2   C1 #1      H3     3    1    5    0     111.875    108.385      3.490      0.169      0.650
 C2   C1 #1      H4     3    1    5    0     109.111    108.385      0.726      0.007      0.650
 H2   C1 #1      H3     5    1    5    0     108.891    108.836      0.055      0.000      0.516
 H2   C1 #1      H4     5    1    5    0     108.916    108.836      0.080      0.000      0.516
 H3   C1 #1      H4     5    1    5    0     108.890    108.836      0.054      0.000      0.516
 C1   C2 #2      P1     1    3   75    0     123.211    128.037     -4.826      0.341      0.646
 C1   C2 #2      C4     1    3    1    0     114.700    118.016     -3.316      0.284      1.151
 P1   C2 #2      C4    75    3    1    0     122.089    128.037     -5.948      0.522      0.646
 C2   P1 #3      H1     3   75   71    0      96.682     95.899      0.783      0.010      0.729
 C2   C4 #4      H5     3    1    5    0     109.146    108.385      0.761      0.008      0.650
 C2   C4 #4      H6     3    1    5    0     111.659    108.385      3.274      0.149      0.650
 C2   C4 #4      H7     3    1    5    0     109.147    108.385      0.762      0.008      0.650
 H5   C4 #4      H6     5    1    5    0     108.947    108.836      0.111      0.000      0.516
 H5   C4 #4      H7     5    1    5    0     108.955    108.836      0.119      0.000      0.516
 H6   C4 #4      H7     5    1    5    0     108.947    108.836      0.111      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.5069


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H2     3    1    5    0     109.111      0.726      0.029      0.008      0.157
 H2   C1 #1      C2     5    1    3    0     109.111      0.726      0.001      0.000      0.115
 C2   C1 #1      H3     3    1    5    0     111.875      3.490      0.029      0.040      0.157
 H3   C1 #1      C2     5    1    3    0     111.875      3.490      0.000      0.000      0.115
 C2   C1 #1      H4     3    1    5    0     109.111      0.726      0.029      0.008      0.157
 H4   C1 #1      C2     5    1    3    0     109.111      0.726      0.001      0.000      0.115
 H2   C1 #1      H3     5    1    5    0     108.891      0.055      0.001      0.000      0.115
 H3   C1 #1      H2     5    1    5    0     108.891      0.055      0.000      0.000      0.115
 H2   C1 #1      H4     5    1    5    0     108.916      0.080      0.001      0.000      0.115
 H4   C1 #1      H2     5    1    5    0     108.916      0.080      0.001      0.000      0.115
 H3   C1 #1      H4     5    1    5    0     108.890      0.054      0.000      0.000      0.115
 H4   C1 #1      H3     5    1    5    0     108.890      0.054      0.001      0.000      0.115
 C1   C2 #2      P1     1    3   75    0     123.211     -4.826      0.029     -0.105      0.300
 P1   C2 #2      C1    75    3    1    0     123.211     -4.826      0.044     -0.267      0.500
 C1   C2 #2      C4     1    3    1    0     114.700     -3.316      0.029     -0.086      0.358
 C4   C2 #2      C1     1    3    1    0     114.700     -3.316      0.030     -0.088      0.358
 P1   C2 #2      C4    75    3    1    0     122.089     -5.948      0.044     -0.328      0.500
 C4   C2 #2      P1     1    3   75    0     122.089     -5.948      0.030     -0.132      0.300
 C2   P1 #3      H1     3   75   71    0      96.682      0.783      0.044      0.013      0.150
 C2   C4 #4      H5     3    1    5    0     109.146      0.761      0.030      0.009      0.157
 H5   C4 #4      C2     5    1    3    0     109.146      0.761      0.001      0.000      0.115
 C2   C4 #4      H6     3    1    5    0     111.659      3.274      0.030      0.038      0.157
 H6   C4 #4      C2     5    1    3    0     111.659      3.274      0.000      0.000      0.115
 C2   C4 #4      H7     3    1    5    0     109.147      0.762      0.030      0.009      0.157
 H7   C4 #4      C2     5    1    3    0     109.147      0.762      0.001      0.000      0.115
 H5   C4 #4      H6     5    1    5    0     108.947      0.111      0.001      0.000      0.115
 H6   C4 #4      H5     5    1    5    0     108.947      0.111      0.000      0.000      0.115
 H5   C4 #4      H7     5    1    5    0     108.955      0.119      0.001      0.000      0.115
 H7   C4 #4      H5     5    1    5    0     108.955      0.119      0.001      0.000      0.115
 H6   C4 #4      H7     5    1    5    0     108.947      0.111      0.000      0.000      0.115
 H7   C4 #4      H6     5    1    5    0     108.947      0.111      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8803


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   P1   C4 #4          1  3 75  1         0.000       0.000      0.130
 C1   C2   C4   P1 #3          1  3  1 75         0.000       0.000      0.130
 P1   C2   C4   C1 #1         75  3  1  1         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      P1 #3      H1        1   3  75  71     0       0.000     0.000   0.000  18.751   0.000
 C1   C2 #2      C4 #4      H5        1   3   1   5     0      59.490     0.008  -0.073   0.085   0.531
 C1   C2 #2      C4 #4      H6        1   3   1   5     0     180.000     0.000  -0.073   0.085   0.531
 C1   C2 #2      C4 #4      H7        1   3   1   5     0     -59.490     0.008  -0.073   0.085   0.531
 P1   C2 #2      C1 #1      H2       75   3   1   5     0    -120.554     0.193   0.000   0.511  -0.186
 P1   C2 #2      C1 #1      H3       75   3   1   5     0       0.000    -0.186   0.000   0.511  -0.186
 P1   C2 #2      C1 #1      H4       75   3   1   5     0     120.554     0.193   0.000   0.511  -0.186
 P1   C2 #2      C4 #4      H5       75   3   1   5     0    -120.510     0.193   0.000   0.511  -0.186
 P1   C2 #2      C4 #4      H6       75   3   1   5     0       0.000    -0.186   0.000   0.511  -0.186
 P1   C2 #2      C4 #4      H7       75   3   1   5     0     120.510     0.193   0.000   0.511  -0.186
 C4   C2 #2      C1 #1      H2        1   3   1   5     0      59.446     0.008  -0.073   0.085   0.531
 C4   C2 #2      C1 #1      H3        1   3   1   5     0     180.000     0.000  -0.073   0.085   0.531
 C4   C2 #2      C1 #1      H4        1   3   1   5     0     -59.446     0.008  -0.073   0.085   0.531
 C4   C2 #2      P1 #3      H1        1   3  75  71     0    -180.000     0.000   0.000  18.751   0.000

   TOTAL TORSION STRAIN ENERGY =     0.4331


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     5.341     4.015     8.347    -4.332     0.893     0.433

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #5      C1 #1       2.756    0.069    0.272   -0.203    0.519  3.276  0.033 
 H2 #6      P1 #3       3.582    0.045    0.246   -0.201    0.000  4.182  0.037 
 H2 #6      C4 #4       2.802    0.259    0.543   -0.285    0.000  3.599  0.028 
 H3 #7      P1 #3       2.924    1.313    2.052   -0.739    0.000  4.182  0.037 
 H3 #7      C4 #4       3.509   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H3 #7      H1 #5       2.257    0.104    0.272   -0.168    0.000  2.792  0.021 
 H4 #8      P1 #3       3.582    0.045    0.246   -0.201    0.000  4.182  0.037 
 H4 #8      C4 #4       2.802    0.259    0.543   -0.285    0.000  3.599  0.028 
 H5 #9      C1 #1       2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H5 #9      P1 #3       3.570    0.050    0.255   -0.205    0.000  4.182  0.037 
 H5 #9      H2 #6       3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H5 #9      H4 #8       2.599    0.009    0.112   -0.103    0.000  2.970  0.022 
 H6 #10     C1 #1       3.508   -0.027    0.039   -0.066    0.000  3.599  0.028 
 H6 #10     P1 #3       2.895    1.459    2.246   -0.787    0.000  4.182  0.037 
 H7 #11     C1 #1       2.803    0.257    0.541   -0.284    0.000  3.599  0.028 
 H7 #11     P1 #3       3.570    0.050    0.255   -0.205    0.000  4.182  0.037 
 H7 #11     H2 #6       2.599    0.009    0.112   -0.103    0.000  2.970  0.022 
 H7 #11     H4 #8       3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SI02A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    C1 #2         1    H2 #3         5    H3 #4         5
 H4 #5         5    H1 #6         5    H5 #7         5    H6 #8         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     C1 #2       CR     H2 #3       HSI    H3 #4       HSI 
 H4 #5       HSI    H1 #6       HC     H5 #7       HC     H6 #8       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.681    C1 #2     -0.081    H2 #3     -0.200    H3 #4     -0.200
 H4 #5     -0.200    H1 #6      0.000    H5 #7      0.000    H6 #8      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    C1 #2      0.000    H2 #3      0.000    H3 #4      0.000
 H4 #5      0.000    H1 #6      0.000    H5 #7      0.000    H6 #8      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -0.02915
 
 Bond Stretching          0.04306
 Angle Bending            0.16978
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.08633
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.10579
     vdW Attraction      -0.26146
     Net vdW             -0.15567
 Electrostatic            0.00000
 
     RMS gradient =  9.07E-04 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     C1 #2         19    1     0      1.844    1.830    0.014     0.041     2.866
 SI1 #1     H2 #3         19    5     0      1.485    1.485    0.000     0.000     2.254
 SI1 #1     H3 #4         19    5     0      1.485    1.485    0.000     0.000     2.254
 SI1 #1     H4 #5         19    5     0      1.485    1.485    0.000     0.000     2.254
 C1 #2      H1 #6          1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #2      H5 #7          1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #2      H6 #8          1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.0431


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     H2     1   19    5    0     110.358    110.795     -0.437      0.002      0.390
 C1   SI1 #1     H3     1   19    5    0     110.358    110.795     -0.437      0.002      0.390
 C1   SI1 #1     H4     1   19    5    0     110.358    110.795     -0.437      0.002      0.390
 H2   SI1 #1     H3     5   19    5    0     108.570    108.699     -0.129      0.000      0.258
 H2   SI1 #1     H4     5   19    5    0     108.570    108.699     -0.129      0.000      0.258
 H3   SI1 #1     H4     5   19    5    0     108.570    108.699     -0.129      0.000      0.258
 SI1  C1 #2      H1    19    1    5    0     111.197    113.195     -1.998      0.040      0.450
 SI1  C1 #2      H5    19    1    5    0     111.197    113.195     -1.998      0.040      0.450
 SI1  C1 #2      H6    19    1    5    0     111.197    113.195     -1.998      0.040      0.450
 H1   C1 #2      H5     5    1    5    0     107.692    108.836     -1.144      0.015      0.516
 H1   C1 #2      H6     5    1    5    0     107.691    108.836     -1.145      0.015      0.516
 H5   C1 #2      H6     5    1    5    0     107.692    108.836     -1.144      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =     0.1698


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     H2     1   19    5    0     110.358     -0.437      0.014     -0.002      0.150
 C1   SI1 #1     H3     1   19    5    0     110.358     -0.437      0.014     -0.002      0.150
 C1   SI1 #1     H4     1   19    5    0     110.358     -0.437      0.014     -0.002      0.150
 SI1  C1 #2      H1    19    1    5    0     111.197     -1.998      0.014     -0.025      0.350
 H1   C1 #2      SI1    5    1   19    0     111.197     -1.998      0.001      0.000      0.050
 SI1  C1 #2      H5    19    1    5    0     111.197     -1.998      0.014     -0.025      0.350
 H5   C1 #2      SI1    5    1   19    0     111.197     -1.998      0.001      0.000      0.050
 SI1  C1 #2      H6    19    1    5    0     111.197     -1.998      0.014     -0.025      0.350
 H6   C1 #2      SI1    5    1   19    0     111.197     -1.998      0.001      0.000      0.050
 H1   C1 #2      H5     5    1    5    0     107.692     -1.144      0.001      0.000      0.115
 H5   C1 #2      H1     5    1    5    0     107.692     -1.144      0.001      0.000      0.115
 H1   C1 #2      H6     5    1    5    0     107.691     -1.145      0.001      0.000      0.115
 H6   C1 #2      H1     5    1    5    0     107.691     -1.145      0.001      0.000      0.115
 H5   C1 #2      H6     5    1    5    0     107.692     -1.144      0.001      0.000      0.115
 H6   C1 #2      H5     5    1    5    0     107.692     -1.144      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0863


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H2   SI1 #1     C1 #2      H1        5  19   1   5     0      60.000     0.000   0.000   0.000   0.196
 H2   SI1 #1     C1 #2      H5        5  19   1   5     0     180.000     0.000   0.000   0.000   0.196
 H2   SI1 #1     C1 #2      H6        5  19   1   5     0     -60.000     0.000   0.000   0.000   0.196
 H3   SI1 #1     C1 #2      H1        5  19   1   5     0     180.000     0.000   0.000   0.000   0.196
 H3   SI1 #1     C1 #2      H5        5  19   1   5     0     -60.000     0.000   0.000   0.000   0.196
 H3   SI1 #1     C1 #2      H6        5  19   1   5     0      60.000     0.000   0.000   0.000   0.196
 H4   SI1 #1     C1 #2      H1        5  19   1   5     0     -60.000     0.000   0.000   0.000   0.196
 H4   SI1 #1     C1 #2      H5        5  19   1   5     0      60.000     0.000   0.000   0.000   0.196
 H4   SI1 #1     C1 #2      H6        5  19   1   5     0    -180.000     0.000   0.000   0.000   0.196

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.156    -0.156     0.106    -0.261     0.000     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #6      H2 #3       3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H1 #6      H4 #5       3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H5 #7      H3 #4       3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H5 #7      H4 #5       3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H6 #8      H2 #3       3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H6 #8      H3 #4       3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SI03A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    C1 #2         1    O1 #3         6    H3 #4         5
 H4 #5         5    H1 #6         5    H5 #7         5    H6 #8         5
 H2 #9        21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     C1 #2       CR     O1 #3       -O-    H3 #4       HSI 
 H4 #5       HSI    H1 #6       HC     H5 #7       HC     H6 #8       HC  
 H2 #9       HO  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.778    C1 #2     -0.081    O1 #3     -0.697    H3 #4     -0.200
 H4 #5     -0.200    H1 #6      0.000    H5 #7      0.000    H6 #8      0.000
 H2 #9      0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    C1 #2      0.000    O1 #3      0.000    H3 #4      0.000
 H4 #5      0.000    H1 #6      0.000    H5 #7      0.000    H6 #8      0.000
 H2 #9      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -15.26744
 
 Bond Stretching          0.06269
 Angle Bending            0.36349
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.11202
 Bond Torsion
     Rotatable Bonds      0.06779
     Ring Bonds           0.00000
     Total Torsion        0.06779
 Nonbonded
     vdW Repulsion        0.26900
     vdW Attraction      -0.54711
     Net vdW             -0.27811
 Electrostatic          -15.37127
 
     RMS gradient =  1.16E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 SI1 #1     C1 #2         19    1     0      1.846    1.830    0.016     0.051     2.866
 SI1 #1     O1 #3         19    6     0      1.660    1.660    0.000     0.000     4.661
 SI1 #1     H3 #4         19    5     0      1.481    1.485   -0.004     0.003     2.254
 SI1 #1     H4 #5         19    5     0      1.481    1.485   -0.004     0.003     2.254
 C1 #2      H1 #6          1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #2      H5 #7          1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #2      H6 #8          1    5     0      1.094    1.093    0.001     0.001     4.766
 O1 #3      H2 #9          6   21     0      0.970    0.972   -0.002     0.003     7.794

      TOTAL BOND STRAIN ENERGY =     0.0627


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     O1     1   19    6    0     112.907    113.958     -1.051      0.019      0.777
 C1   SI1 #1     H3     1   19    5    0     110.260    110.795     -0.535      0.002      0.390
 C1   SI1 #1     H4     1   19    5    0     109.340    110.795     -1.455      0.018      0.390
 O1   SI1 #1     H3     6   19    5    0     108.629    109.677     -1.048      0.013      0.520
 O1   SI1 #1     H4     6   19    5    0     106.962    109.677     -2.715      0.086      0.520
 H3   SI1 #1     H4     5   19    5    0     108.609    108.699     -0.090      0.000      0.258
 SI1  C1 #2      H1    19    1    5    0     111.188    113.195     -2.007      0.040      0.450
 SI1  C1 #2      H5    19    1    5    0     111.144    113.195     -2.051      0.042      0.450
 SI1  C1 #2      H6    19    1    5    0     111.191    113.195     -2.004      0.040      0.450
 H1   C1 #2      H5     5    1    5    0     107.711    108.836     -1.125      0.014      0.516
 H1   C1 #2      H6     5    1    5    0     107.725    108.836     -1.111      0.014      0.516
 H5   C1 #2      H6     5    1    5    0     107.711    108.836     -1.125      0.014      0.516
 SI1  O1 #3      H2    19    6   21    0     116.078    118.204     -2.126      0.060      0.597

     TOTAL ANGLE STRAIN ENERGY =     0.3635


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   SI1 #1     O1     1   19    6    0     112.907     -1.051      0.016     -0.013      0.300
 O1   SI1 #1     C1     6   19    1    0     112.907     -1.051      0.000      0.000      0.300
 C1   SI1 #1     H3     1   19    5    0     110.260     -0.535      0.016     -0.003      0.150
 C1   SI1 #1     H4     1   19    5    0     109.340     -1.455      0.016     -0.009      0.150
 O1   SI1 #1     H3     6   19    5    0     108.629     -1.048      0.000      0.000      0.150
 O1   SI1 #1     H4     6   19    5    0     106.962     -2.715      0.000      0.000      0.150
 SI1  C1 #2      H1    19    1    5    0     111.188     -2.007      0.016     -0.028      0.350
 H1   C1 #2      SI1    5    1   19    0     111.188     -2.007      0.001      0.000      0.050
 SI1  C1 #2      H5    19    1    5    0     111.144     -2.051      0.016     -0.029      0.350
 H5   C1 #2      SI1    5    1   19    0     111.144     -2.051      0.001      0.000      0.050
 SI1  C1 #2      H6    19    1    5    0     111.191     -2.004      0.016     -0.028      0.350
 H6   C1 #2      SI1    5    1   19    0     111.191     -2.004      0.001      0.000      0.050
 H1   C1 #2      H5     5    1    5    0     107.711     -1.125      0.001      0.000      0.115
 H5   C1 #2      H1     5    1    5    0     107.711     -1.125      0.001      0.000      0.115
 H1   C1 #2      H6     5    1    5    0     107.725     -1.111      0.001      0.000      0.115
 H6   C1 #2      H1     5    1    5    0     107.725     -1.111      0.001      0.000      0.115
 H5   C1 #2      H6     5    1    5    0     107.711     -1.125      0.001      0.000      0.115
 H6   C1 #2      H5     5    1    5    0     107.711     -1.125      0.001      0.000      0.115
 SI1  O1 #3      H2    19    6   21    0     116.078     -2.126      0.000      0.001      0.350
 H2   O1 #3      SI1   21    6   19    0     116.078     -2.126     -0.002      0.001      0.050

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1120


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   SI1 #1     O1 #3      H2        1  19   6  21     0     -74.258    -0.659  -0.620  -0.329   0.303
 O1   SI1 #1     C1 #2      H1        6  19   1   5     0      59.056     0.000   0.000   0.000   0.176
 O1   SI1 #1     C1 #2      H5        6  19   1   5     0     179.039     0.000   0.000   0.000   0.176
 O1   SI1 #1     C1 #2      H6        6  19   1   5     0     -60.975     0.000   0.000   0.000   0.176
 H3   SI1 #1     C1 #2      H1        5  19   1   5     0    -179.233     0.000   0.000   0.000   0.196
 H3   SI1 #1     C1 #2      H5        5  19   1   5     0     -59.249     0.000   0.000   0.000   0.196
 H3   SI1 #1     C1 #2      H6        5  19   1   5     0      60.736     0.000   0.000   0.000   0.196
 H3   SI1 #1     O1 #3      H2        5  19   6  21     0     163.115     0.033   0.683   0.220   0.000
 H4   SI1 #1     C1 #2      H1        5  19   1   5     0     -59.889     0.000   0.000   0.000   0.196
 H4   SI1 #1     C1 #2      H5        5  19   1   5     0      60.094     0.000   0.000   0.000   0.196
 H4   SI1 #1     C1 #2      H6        5  19   1   5     0    -179.920     0.000   0.000   0.000   0.196
 H4   SI1 #1     O1 #3      H2        5  19   6  21     0      46.058     0.693   0.683   0.220   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0678


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -15.582    -0.278     0.269    -0.547   -15.371     0.068

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #6      O1 #3       3.180   -0.032    0.062   -0.094    0.000  3.325  0.035 
 H1 #6      H4 #5       3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H5 #7      H3 #4       3.017   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H5 #7      H4 #5       3.005   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H6 #8      O1 #3       3.194   -0.033    0.059   -0.092    0.000  3.325  0.035 
 H6 #8      H3 #4       3.028   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H2 #9      C1 #2       3.273   -0.033    0.033   -0.067   -2.413  3.276  0.033 
 H2 #9      H4 #5       2.719   -0.021    0.030   -0.050   -7.196  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SO07A

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         3    N1 #8        43
 S1 #9        18    O1 #10       32    O2 #11       32    C13 #12       1
 H1 #13       28    O3 #14        7    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       C=ON   N1 #8       NSO2
 S1 #9       SO2N   O1 #10      O2S    O2 #11      O2S    C13 #12     CR  
 H1 #13      HNSO   O3 #14      O=CN   H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.150    C2 #2     -0.150    C3 #3     -0.150    C4 #4      0.086
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.720    N1 #8     -0.794
 S1 #9      1.333    O1 #10    -0.650    O2 #11    -0.650    C13 #12    0.105
 H1 #13     0.420    O3 #14    -0.570    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.150    H6 #19     0.150    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    N1 #8      0.000
 S1 #9      0.000    O1 #10     0.000    O2 #11     0.000    C13 #12    0.000
 H1 #13     0.000    O3 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -80.21965
 
 Bond Stretching          2.69659
 Angle Bending            5.04155
 Out-of-Plane Bending     0.05311
 Stretch-Bend            -0.17295
 Bond Torsion
     Rotatable Bonds     -0.76773
     Ring Bonds           0.07258
     Total Torsion       -0.69515
 Nonbonded
     vdW Repulsion       38.06478
     vdW Attraction     -19.55260
     Net vdW             18.51218
 Electrostatic         -105.65497
 
     RMS gradient =  2.87E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.394    1.374    0.020     0.150     5.573
 C1 #1      C6 #6         37   37     0      1.394    1.374    0.020     0.161     5.573
 C1 #1      H2 #15        37    5     0      1.088    1.084    0.004     0.005     5.306
 C2 #2      C3 #3         37   37     0      1.396    1.374    0.022     0.186     5.573
 C2 #2      H3 #16        37    5     0      1.088    1.084    0.004     0.005     5.306
 C3 #3      C4 #4         37   37     0      1.402    1.374    0.028     0.303     5.573
 C3 #3      H4 #17        37    5     0      1.089    1.084    0.005     0.009     5.306
 C4 #4      C5 #5         37   37     0      1.402    1.374    0.028     0.303     5.573
 C4 #4      C7 #7         37    3     1      1.490    1.457    0.033     0.320     4.488
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.211     5.573
 C5 #5      H5 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C6 #6      H6 #19        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      N1 #8          3   43     0      1.400    1.420   -0.020     0.149     4.928
 C7 #7      O3 #14         3    7     0      1.220    1.222   -0.002     0.003    12.950
 N1 #8      S1 #9         43   18     0      1.657    1.710   -0.053     0.740     3.301
 N1 #8      H1 #13        43   28     0      1.014    1.028   -0.014     0.086     6.265
 S1 #9      O1 #10        18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #9      O2 #11        18   32     0      1.444    1.450   -0.006     0.026    10.748
 S1 #9      C13 #12       18    1     0      1.783    1.772    0.011     0.026     3.258
 C13 #12    H7 #20         1    5     0      1.090    1.093   -0.003     0.003     4.766
 C13 #12    H8 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C13 #12    H9 #22         1    5     0      1.092    1.093   -0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.6966


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.087    119.977      0.110      0.000      0.669
 C2   C1 #1      H2    37   37    5    0     119.925    120.571     -0.646      0.005      0.563
 C6   C1 #1      H2    37   37    5    0     119.984    120.571     -0.587      0.004      0.563
 C1   C2 #2      C3    37   37   37    0     119.973    119.977     -0.004      0.000      0.669
 C1   C2 #2      H3    37   37    5    0     120.046    120.571     -0.525      0.003      0.563
 C3   C2 #2      H3    37   37    5    0     119.981    120.571     -0.590      0.004      0.563
 C2   C3 #3      C4    37   37   37    0     120.330    119.977      0.353      0.002      0.669
 C2   C3 #3      H4    37   37    5    0     119.301    120.571     -1.270      0.020      0.563
 C4   C3 #3      H4    37   37    5    0     120.369    120.571     -0.202      0.001      0.563
 C3   C4 #4      C5    37   37   37    0     119.390    119.977     -0.587      0.005      0.669
 C3   C4 #4      C7    37   37    3    1     118.074    114.475      3.599      0.221      0.798
 C5   C4 #4      C7    37   37    3    1     122.535    114.475      8.060      1.073      0.798
 C4   C5 #5      C6    37   37   37    0     120.047    119.977      0.070      0.000      0.669
 C4   C5 #5      H5    37   37    5    0     121.620    120.571      1.049      0.013      0.563
 C6   C5 #5      H5    37   37    5    0     118.296    120.571     -2.275      0.065      0.563
 C1   C6 #6      C5    37   37   37    0     120.169    119.977      0.192      0.001      0.669
 C1   C6 #6      H6    37   37    5    0     119.791    120.571     -0.780      0.008      0.563
 C5   C6 #6      H6    37   37    5    0     120.036    120.571     -0.535      0.004      0.563
 C4   C7 #7      N1    37    3   43    1     115.576    110.383      5.193      0.641      1.125
 C4   C7 #7      O3    37    3    7    1     121.293    119.968      1.325      0.028      0.734
 N1   C7 #7      O3    43    3    7    0     123.067    124.549     -1.482      0.057      1.163
 C7   N1 #8      S1     3   43   18    0     124.976    121.488      3.488      0.263      1.011
 C7   N1 #8      H1     3   43   28    0     121.995    117.464      4.531      0.273      0.626
 S1   N1 #8      H1    18   43   28    0     112.672    116.881     -4.209      0.251      0.628
 N1   S1 #9      O1    43   18   32    0     104.491    108.548     -4.057      0.582      1.569
 N1   S1 #9      O2    43   18   32    0     109.106    108.548      0.558      0.011      1.569
 N1   S1 #9      C13   43   18    1    0     103.677     98.014      5.663      0.978      1.449
 O1   S1 #9      O2    32   18   32    0     120.753    120.924     -0.171      0.001      1.569
 O1   S1 #9      C13   32   18    1    0     107.510    107.066      0.444      0.006      1.446
 O2   S1 #9      C13   32   18    1    0     109.906    107.066      2.840      0.251      1.446
 S1   C13 #12    H7    18    1    5    0     109.755    106.855      2.900      0.120      0.663
 S1   C13 #12    H8    18    1    5    0     107.644    106.855      0.789      0.009      0.663
 S1   C13 #12    H9    18    1    5    0     108.914    106.855      2.059      0.061      0.663
 H7   C13 #12    H8     5    1    5    0     109.450    108.836      0.614      0.004      0.516
 H7   C13 #12    H9     5    1    5    0     111.351    108.836      2.515      0.070      0.516
 H8   C13 #12    H9     5    1    5    0     109.649    108.836      0.813      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.0416


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     120.087      0.110      0.020     -0.002     -0.411
 C6   C1 #1      C2    37   37   37    0     120.087      0.110      0.020     -0.002     -0.411
 C2   C1 #1      H2    37   37    5    0     119.925     -0.646      0.020     -0.008      0.250
 H2   C1 #1      C2     5   37   37    0     119.925     -0.646      0.004     -0.002      0.279
 C6   C1 #1      H2    37   37    5    0     119.984     -0.587      0.020     -0.008      0.250
 H2   C1 #1      C6     5   37   37    0     119.984     -0.587      0.004     -0.002      0.279
 C1   C2 #2      C3    37   37   37    0     119.973     -0.004      0.020      0.000     -0.411
 C3   C2 #2      C1    37   37   37    0     119.973     -0.004      0.022      0.000     -0.411
 C1   C2 #2      H3    37   37    5    0     120.046     -0.525      0.020     -0.007      0.250
 H3   C2 #2      C1     5   37   37    0     120.046     -0.525      0.004     -0.001      0.279
 C3   C2 #2      H3    37   37    5    0     119.981     -0.590      0.022     -0.008      0.250
 H3   C2 #2      C3     5   37   37    0     119.981     -0.590      0.004     -0.001      0.279
 C2   C3 #3      C4    37   37   37    0     120.330      0.353      0.022     -0.008     -0.411
 C4   C3 #3      C2    37   37   37    0     120.330      0.353      0.028     -0.010     -0.411
 C2   C3 #3      H4    37   37    5    0     119.301     -1.270      0.022     -0.018      0.250
 H4   C3 #3      C2     5   37   37    0     119.301     -1.270      0.005     -0.004      0.279
 C4   C3 #3      H4    37   37    5    0     120.369     -0.202      0.028     -0.004      0.250
 H4   C3 #3      C4     5   37   37    0     120.369     -0.202      0.005     -0.001      0.279
 C3   C4 #4      C5    37   37   37    0     119.390     -0.587      0.028      0.017     -0.411
 C5   C4 #4      C3    37   37   37    0     119.390     -0.587      0.028      0.017     -0.411
 C3   C4 #4      C7    37   37    3    1     118.074      3.599      0.028      0.055      0.217
 C7   C4 #4      C3     3   37   37    1     118.074      3.599      0.033      0.053      0.179
 C5   C4 #4      C7    37   37    3    1     122.535      8.060      0.028      0.124      0.217
 C7   C4 #4      C5     3   37   37    1     122.535      8.060      0.033      0.118      0.179
 C4   C5 #5      C6    37   37   37    0     120.047      0.070      0.028     -0.002     -0.411
 C6   C5 #5      C4    37   37   37    0     120.047      0.070      0.023     -0.002     -0.411
 C4   C5 #5      H5    37   37    5    0     121.620      1.049      0.028      0.019      0.250
 H5   C5 #5      C4     5   37   37    0     121.620      1.049      0.002      0.002      0.279
 C6   C5 #5      H5    37   37    5    0     118.296     -2.275      0.023     -0.034      0.250
 H5   C5 #5      C6     5   37   37    0     118.296     -2.275      0.002     -0.004      0.279
 C1   C6 #6      C5    37   37   37    0     120.169      0.192      0.020     -0.004     -0.411
 C5   C6 #6      C1    37   37   37    0     120.169      0.192      0.023     -0.005     -0.411
 C1   C6 #6      H6    37   37    5    0     119.791     -0.780      0.020     -0.010      0.250
 H6   C6 #6      C1     5   37   37    0     119.791     -0.780      0.004     -0.002      0.279
 C5   C6 #6      H6    37   37    5    0     120.036     -0.535      0.023     -0.008      0.250
 H6   C6 #6      C5     5   37   37    0     120.036     -0.535      0.004     -0.001      0.279
 C4   C7 #7      N1    37    3   43    1     115.576      5.193      0.033      0.127      0.300
 N1   C7 #7      C4    43    3   37    1     115.576      5.193     -0.020     -0.079      0.300
 C4   C7 #7      O3    37    3    7    2     121.293      1.325      0.033      0.001      0.007
 O3   C7 #7      C4     7    3   37    2     121.293      1.325     -0.002     -0.004      0.707
 N1   C7 #7      O3    43    3    7    0     123.067     -1.482     -0.020      0.022      0.300
 O3   C7 #7      N1     7    3   43    0     123.067     -1.482     -0.002      0.002      0.300
 C7   N1 #8      S1     3   43   18    0     124.976      3.488     -0.020     -0.053      0.300
 S1   N1 #8      C7    18   43    3    0     124.976      3.488     -0.053     -0.232      0.500
 C7   N1 #8      H1     3   43   28    0     121.995      4.531     -0.020     -0.069      0.300
 H1   N1 #8      C7    28   43    3    0     121.995      4.531     -0.014     -0.016      0.100
 S1   N1 #8      H1    18   43   28    0     112.672     -4.209     -0.053      0.196      0.350
 H1   N1 #8      S1    28   43   18    0     112.672     -4.209     -0.014      0.007      0.050
 N1   S1 #9      O1    43   18   32    0     104.491     -4.057     -0.053      0.152      0.281
 O1   S1 #9      N1    32   18   43    0     104.491     -4.057     -0.001      0.003      0.384
 N1   S1 #9      O2    43   18   32    0     109.106      0.558     -0.053     -0.021      0.281
 O2   S1 #9      N1    32   18   43    0     109.106      0.558     -0.006     -0.003      0.384
 N1   S1 #9      C13   43   18    1    0     103.677      5.663     -0.053     -0.457      0.607
 C13  S1 #9      N1     1   18   43    0     103.677      5.663      0.011     -0.001     -0.008
 O1   S1 #9      O2    32   18   32    0     120.753     -0.171     -0.001      0.000      0.404
 O2   S1 #9      O1    32   18   32    0     120.753     -0.171     -0.006      0.001      0.404
 O1   S1 #9      C13   32   18    1    0     107.510      0.444     -0.001      0.000      0.390
 C13  S1 #9      O1     1   18   32    0     107.510      0.444      0.011     -0.001     -0.091
 O2   S1 #9      C13   32   18    1    0     109.906      2.840     -0.006     -0.016      0.390
 C13  S1 #9      O2     1   18   32    0     109.906      2.840      0.011     -0.007     -0.091
 S1   C13 #12    H7    18    1    5    0     109.755      2.900      0.011      0.017      0.218
 H7   C13 #12    S1     5    1   18    0     109.755      2.900     -0.003     -0.003      0.121
 S1   C13 #12    H8    18    1    5    0     107.644      0.789      0.011      0.005      0.218
 H8   C13 #12    S1     5    1   18    0     107.644      0.789      0.000      0.000      0.121
 S1   C13 #12    H9    18    1    5    0     108.914      2.059      0.011      0.012      0.218
 H9   C13 #12    S1     5    1   18    0     108.914      2.059     -0.001     -0.001      0.121
 H7   C13 #12    H8     5    1    5    0     109.450      0.614     -0.003     -0.001      0.115
 H8   C13 #12    H7     5    1    5    0     109.450      0.614      0.000      0.000      0.115
 H7   C13 #12    H9     5    1    5    0     111.351      2.515     -0.003     -0.002      0.115
 H9   C13 #12    H7     5    1    5    0     111.351      2.515     -0.001     -0.001      0.115
 H8   C13 #12    H9     5    1    5    0     109.649      0.813      0.000      0.000      0.115
 H9   C13 #12    H8     5    1    5    0     109.649      0.813     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1729


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   H2 #15        37 37 37  5        -0.552       0.000      0.015
 C2   C1   H2   C6 #6         37 37  5 37         0.551       0.000      0.015
 C6   C1   H2   C2 #2         37 37  5 37        -0.551       0.000      0.015
 C1   C2   C3   H3 #16        37 37 37  5         0.219       0.000      0.015
 C1   C2   H3   C3 #3         37 37  5 37        -0.219       0.000      0.015
 C3   C2   H3   C1 #1         37 37  5 37         0.219       0.000      0.015
 C2   C3   C4   H4 #17        37 37 37  5         0.000       0.000      0.015
 C2   C3   H4   C4 #4         37 37  5 37         0.000       0.000      0.015
 C4   C3   H4   C2 #2         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   C7 #7         37 37 37  3        -0.234       0.000      0.027
 C3   C4   C7   C5 #5         37 37  3 37         0.231       0.000      0.027
 C5   C4   C7   C3 #3         37 37  3 37        -0.242       0.000      0.027
 C4   C5   C6   H5 #18        37 37 37  5         1.926       0.001      0.015
 C4   C5   H5   C6 #6         37 37  5 37        -1.957       0.001      0.015
 C6   C5   H5   C4 #4         37 37  5 37         1.893       0.001      0.015
 C1   C6   C5   H6 #19        37 37 37  5        -0.599       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37         0.597       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37        -0.598       0.000      0.015
 C4   C7   N1   O3 #14        37  3 43  7        -2.418       0.015      0.116
 C4   C7   O3   N1 #8         37  3  7 43         2.552       0.017      0.116
 N1   C7   O3   C4 #4         43  3  7 37        -2.602       0.017      0.116
 C7   N1   S1   H1 #13         3 43 18 28         6.242       0.000      0.000
 C7   N1   H1   S1 #9          3 43 28 18        -6.030       0.000      0.000
 S1   N1   H1   C7 #7         18 43 28  3         5.540       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0531


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.246     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H4       37  37  37   5     0    -179.766     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.118     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     177.695     0.011   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -0.391     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0     178.919     0.002   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.748     0.001   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C7       37  37  37   3     0     178.987     0.002   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.327     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      H2       37  37  37   5     0     179.690     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.683     0.001   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -177.056     0.018   0.000   7.000   0.000
 C3   C4 #4      C7 #7      N1       37  37   3  43     1    -156.801     0.243  -0.241   3.385  -0.838
 C3   C4 #4      C7 #7      O3       37  37   3   7     1      20.369     0.273   0.000   2.256   0.000
 C4   C3 #3      C2 #2      H3       37  37  37   5     0     179.993     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0    -179.426     0.001   0.000   7.000   0.000
 C4   C7 #7      N1 #8      S1       37   3  43  18     2    -172.980     0.111  -0.701   4.871   1.225
 C4   C7 #7      N1 #8      H1       37   3  43  28     2      14.385     0.988  -0.086   5.073   0.878
 C5   C4 #4      C3 #3      H4       37  37  37   5     0     179.264     0.001   0.000   7.000   0.000
 C5   C4 #4      C7 #7      N1       37  37   3  43     1      22.925    -0.289  -0.241   3.385  -0.838
 C5   C4 #4      C7 #7      O3       37  37   3   7     1    -159.905     0.266   0.000   2.256   0.000
 C5   C6 #6      C1 #1      H2       37  37  37   5     0    -179.754     0.000   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H3       37  37  37   5     0    -179.421     0.001   0.000   7.000   0.000
 C6   C5 #5      C4 #4      C7       37  37  37   3     0    -179.040     0.002   0.000   7.000   0.000
 C7   C4 #4      C3 #3      H4        3  37  37   5     0      -1.002     0.002   0.000   7.000   0.000
 C7   C4 #4      C5 #5      H5        3  37  37   5     0       3.222     0.022   0.000   7.000   0.000
 C7   N1 #8      S1 #9      O1        3  43  18  32     0    -174.097     0.004   0.653   0.254   0.000
 C7   N1 #8      S1 #9      O2        3  43  18  32     0      55.478     0.684   0.653   0.254   0.000
 C7   N1 #8      S1 #9      C13       3  43  18   1     0     -61.595    -2.396  -0.392  -2.724   0.312
 N1   S1 #9      C13 #12    H7       43  18   1   5     0      69.081    -0.353   0.000  -0.412   0.121
 N1   S1 #9      C13 #12    H8       43  18   1   5     0    -171.874    -0.003   0.000  -0.412   0.121
 N1   S1 #9      C13 #12    H9       43  18   1   5     0     -53.058    -0.259   0.000  -0.412   0.121
 S1   N1 #8      C7 #7      O3       18  43   3   7     0       9.905    -0.843  -0.880   5.091  -0.129
 O1   S1 #9      N1 #8      H1       32  18  43  28     0      -0.864     0.528   0.528   0.342   0.000
 O1   S1 #9      C13 #12    H7       32  18   1   5     0     179.373     0.000   0.000   0.585   0.388
 O1   S1 #9      C13 #12    H8       32  18   1   5     0     -61.582     0.453   0.000   0.585   0.388
 O1   S1 #9      C13 #12    H9       32  18   1   5     0      57.234     0.416   0.000   0.585   0.388
 O2   S1 #9      N1 #8      H1       32  18  43  28     0    -131.288     0.283   0.528   0.342   0.000
 O2   S1 #9      C13 #12    H7       32  18   1   5     0     -47.432     0.358   0.000   0.585   0.388
 O2   S1 #9      C13 #12    H8       32  18   1   5     0      71.613     0.562   0.000   0.585   0.388
 O2   S1 #9      C13 #12    H9       32  18   1   5     0    -169.571     0.047   0.000   0.585   0.388
 C13  S1 #9      N1 #8      H1        1  18  43  28     0     111.638    -2.212  -1.508  -1.816  -0.175
 H1   N1 #8      C7 #7      O3       28  43   3   7     0    -162.730     0.371   0.536   5.276  -0.556
 H2   C1 #1      C2 #2      H3        5  37  37   5     0      -0.057     0.000   0.000   7.000   0.000
 H2   C1 #1      C6 #6      H6        5  37  37   5     0      -0.443     0.000   0.000   7.000   0.000
 H3   C2 #2      C3 #3      H4        5  37  37   5     0      -0.018     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -1.613     0.006   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.6952


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -87.911    18.512    38.065   -19.553  -105.655    -0.768

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.800    3.883    5.712   -1.828   -1.130  4.193  0.068 
 C5 #5      C2 #2       2.795    3.950    5.799   -1.849    1.969  4.193  0.068 
 C6 #6      C3 #3       2.790    4.023    5.894   -1.871    1.973  4.193  0.068 
 C7 #7      C1 #1       4.289   -0.062    0.037   -0.099   -8.267  4.095  0.067 
 C7 #7      C2 #2       3.773   -0.041    0.187   -0.229   -7.038  4.095  0.067 
 C7 #7      C6 #6       3.809   -0.048    0.167   -0.215   -6.972  4.095  0.067 
 N1 #8      C3 #3       3.685   -0.029    0.224   -0.253    7.944  4.055  0.068 
 N1 #8      C5 #5       2.890    1.966    3.177   -1.211   10.092  4.055  0.068 
 N1 #8      C6 #6       4.270   -0.062    0.035   -0.097    9.158  4.055  0.068 
 S1 #9      C4 #4       4.028   -0.132    0.167   -0.299    7.016  4.100  0.133 
 S1 #9      C5 #5       4.506   -0.104    0.039   -0.144  -14.572  4.100  0.133 
 O1 #10     C7 #7       3.801   -0.068    0.073   -0.142  -30.267  3.823  0.068 
 O2 #11     C4 #4       4.499   -0.043    0.012   -0.055   -4.090  3.955  0.064 
 O2 #11     C7 #7       3.163    0.212    0.680   -0.468  -36.286  3.823  0.068 
 C13 #12    C4 #4       4.660   -0.044    0.012   -0.055    0.639  4.075  0.067 
 C13 #12    C7 #7       3.275    0.214    0.680   -0.466    5.674  3.961  0.068 
 H1 #13     C4 #4       2.639    0.306    0.632   -0.326    3.353  3.403  0.031 
 H1 #13     C5 #5       2.629    0.323    0.657   -0.333   -7.808  3.403  0.031 
 H1 #13     O1 #10      2.456   -0.019    0.023   -0.041  -27.136  2.494  0.019 
 H1 #13     C13 #12     3.342   -0.032    0.026   -0.058    3.244  3.276  0.033 
 O3 #14     C2 #2       4.207   -0.052    0.024   -0.076    6.669  3.916  0.061 
 O3 #14     C3 #3       2.819    1.573    2.592   -1.019    7.423  3.916  0.061 
 O3 #14     C5 #5       3.617   -0.039    0.165   -0.204    5.807  3.916  0.061 
 O3 #14     S1 #9       3.041    0.715    1.792   -1.076  -61.211  3.784  0.130 
 O3 #14     O2 #11      3.182   -0.009    0.306   -0.315   38.070  3.559  0.076 
 O3 #14     C13 #12     3.138    0.155    0.577   -0.421   -6.246  3.747  0.067 
 H2 #15     C3 #3       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H2 #15     C4 #4       3.888   -0.024    0.018   -0.042    1.090  3.793  0.025 
 H2 #15     C5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #16     C4 #4       3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H3 #16     C5 #5       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H3 #16     C6 #6       3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H3 #16     H2 #15      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #17     C1 #1       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #17     C5 #5       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H4 #17     C6 #6       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H4 #17     C7 #7       2.680    0.528    0.921   -0.393    9.853  3.633  0.027 
 H4 #17     O3 #14      2.536    0.370    0.754   -0.384  -10.980  3.280  0.036 
 H4 #17     H3 #16      2.472    0.058    0.200   -0.142    2.222  2.970  0.022 
 H5 #18     C1 #1       3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H5 #18     C2 #2       3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #18     C3 #3       3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H5 #18     C7 #7       2.793    0.304    0.606   -0.302    9.462  3.633  0.027 
 H5 #18     N1 #8       2.633    0.560    0.981   -0.421  -14.747  3.563  0.030 
 H5 #18     S1 #9       4.089   -0.039    0.012   -0.051   16.040  3.643  0.054 
 H5 #18     H1 #13      2.163    0.209    0.430   -0.221    9.452  2.792  0.021 
 H6 #19     C2 #2       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H6 #19     C3 #3       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #19     C4 #4       3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H6 #19     H2 #15      2.479    0.055    0.195   -0.140    2.216  2.970  0.022 
 H6 #19     H5 #18      2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H7 #20     C7 #7       3.080    0.046    0.207   -0.161    0.000  3.633  0.027 
 H7 #20     N1 #8       2.988    0.067    0.253   -0.186    0.000  3.563  0.030 
 H7 #20     O1 #10      3.534   -0.032    0.018   -0.050    0.000  3.368  0.034 
 H7 #20     O2 #11      2.828    0.076    0.290   -0.215    0.000  3.368  0.034 
 H7 #20     O3 #14      2.550    0.341    0.711   -0.370    0.000  3.280  0.036 
 H8 #21     N1 #8       3.643   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H8 #21     O1 #10      2.851    0.061    0.265   -0.204    0.000  3.368  0.034 
 H8 #21     O2 #11      2.971    0.007    0.163   -0.156    0.000  3.368  0.034 
 H9 #22     C7 #7       3.428   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H9 #22     N1 #8       2.838    0.191    0.451   -0.260    0.000  3.563  0.030 
 H9 #22     O1 #10      2.837    0.069    0.280   -0.210    0.000  3.368  0.034 
 H9 #22     O2 #11      3.546   -0.031    0.018   -0.049    0.000  3.368  0.034 
 H9 #22     O3 #14      3.486   -0.032    0.016   -0.049    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SO12A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O2 #2         6    O3 #3         6    O4 #4        32
 O5 #5        32    H6 #6        33    H7 #7        33
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO4    O2 #2       OSO3   O3 #3       OSO3   O4 #4       O2S 
 O5 #5       O2S    H6 #6       HOS    H7 #7       HOS 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.667    O2 #2     -0.684    O3 #3     -0.684    O4 #4     -0.650
 O5 #5     -0.650    H6 #6      0.500    H7 #7      0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    H6 #6      0.000    H7 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -142.92206
 
 Bond Stretching          0.71581
 Angle Bending            3.22091
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.37126
 Bond Torsion
     Rotatable Bonds      2.70359
     Ring Bonds           0.00000
     Total Torsion        2.70359
 Nonbonded
     vdW Repulsion        0.06795
     vdW Attraction      -0.14631
     Net vdW             -0.07836
 Electrostatic         -149.85528
 
     RMS gradient =  1.75E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O2 #2         18    6     0      1.604    1.630   -0.026     0.269     5.326
 S1 #1      O3 #3         18    6     0      1.604    1.630   -0.026     0.269     5.326
 S1 #1      O4 #4         18   32     0      1.441    1.450   -0.009     0.068    10.748
 S1 #1      O5 #5         18   32     0      1.441    1.450   -0.009     0.068    10.748
 O2 #2      H6 #6          6   33     0      0.980    0.986   -0.006     0.021     7.143
 O3 #3      H7 #7          6   33     0      0.980    0.986   -0.006     0.021     7.143

      TOTAL BOND STRAIN ENERGY =     0.7158


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3     6   18    6    0     101.105    103.052     -1.947      0.162      1.922
 O2   S1 #1      O4     6   18   32    0     108.373    108.063      0.310      0.004      1.837
 O2   S1 #1      O5     6   18   32    0     106.420    108.063     -1.643      0.110      1.837
 O3   S1 #1      O4     6   18   32    0     106.420    108.063     -1.643      0.110      1.837
 O3   S1 #1      O5     6   18   32    0     108.373    108.063      0.310      0.004      1.837
 O4   S1 #1      O5    32   18   32    0     123.867    120.924      2.943      0.292      1.569
 S1   O2 #2      H6    18    6   33    0     107.151    115.364     -8.213      1.270      0.812
 S1   O3 #3      H7    18    6   33    0     107.150    115.364     -8.214      1.270      0.812

     TOTAL ANGLE STRAIN ENERGY =     3.2209


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3     6   18    6    0     101.105     -1.947     -0.026      0.011      0.088
 O3   S1 #1      O2     6   18    6    0     101.105     -1.947     -0.026      0.011      0.088
 O2   S1 #1      O4     6   18   32    0     108.373      0.310     -0.026     -0.002      0.123
 O4   S1 #1      O2    32   18    6    0     108.373      0.310     -0.009     -0.003      0.369
 O2   S1 #1      O5     6   18   32    0     106.420     -1.643     -0.026      0.013      0.123
 O5   S1 #1      O2    32   18    6    0     106.420     -1.643     -0.009      0.014      0.369
 O3   S1 #1      O4     6   18   32    0     106.420     -1.643     -0.026      0.013      0.123
 O4   S1 #1      O3    32   18    6    0     106.420     -1.643     -0.009      0.014      0.369
 O3   S1 #1      O5     6   18   32    0     108.373      0.310     -0.026     -0.002      0.123
 O5   S1 #1      O3    32   18    6    0     108.373      0.310     -0.009     -0.003      0.369
 O4   S1 #1      O5    32   18   32    0     123.867      2.943     -0.009     -0.028      0.404
 O5   S1 #1      O4    32   18   32    0     123.867      2.943     -0.009     -0.028      0.404
 S1   O2 #2      H6    18    6   33    0     107.151     -8.213     -0.026      0.165      0.309
 H6   O2 #2      S1    33    6   18    0     107.151     -8.213     -0.006      0.016      0.120
 S1   O3 #3      H7    18    6   33    0     107.150     -8.214     -0.026      0.165      0.309
 H7   O3 #3      S1    33    6   18    0     107.150     -8.214     -0.006      0.016      0.120

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3713


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O2   S1 #1      O3 #3      H7        6  18   6  33     0      86.073    -0.490  -1.623   0.204   0.438
 O3   S1 #1      O2 #2      H6        6  18   6  33     0      86.073    -0.490  -1.623   0.204   0.438
 O4   S1 #1      O2 #2      H6       32  18   6  33     0    -162.289     0.116   1.616   0.425   0.191
 O4   S1 #1      O3 #3      H7       32  18   6  33     0     -27.050     1.726   1.616   0.425   0.191
 O5   S1 #1      O2 #2      H6       32  18   6  33     0     -27.050     1.726   1.616   0.425   0.191
 O5   S1 #1      O3 #3      H7       32  18   6  33     0    -162.289     0.116   1.616   0.425   0.191

   TOTAL TORSION STRAIN ENERGY =     2.7036


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -147.230    -0.078     0.068    -0.146  -149.855     2.704

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H6 #6      O5 #5       2.403   -0.018    0.030   -0.048  -33.000  2.494  0.019 
 H7 #7      O4 #4       2.403   -0.018    0.030   -0.048  -33.000  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SO15A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1         1    S1 #2        18    O2 #3        32    O1 #4        32
 N1 #5        62    C1 #6         1    H2 #7         5    H3 #8         5
 H4 #9         5    H1 #10        5    H5 #11        5    H6 #12        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       CR     S1 #2       SO2N   O2 #3       O2S    O1 #4       O2S 
 N1 #5       NM     C1 #6       CR     H2 #7       HC     H3 #8       HC  
 H4 #9       HC     H1 #10      HC     H5 #11      HC     H6 #12      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      0.105    S1 #2      0.735    O2 #3     -0.650    O1 #4     -0.650
 N1 #5     -0.490    C1 #6     -0.050    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H1 #10     0.000    H5 #11     0.000    H6 #12     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    S1 #2      0.000    O2 #3      0.000    O1 #4      0.000
 N1 #5     -1.000    C1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H1 #10     0.000    H5 #11     0.000    H6 #12     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     14.98726
 
 Bond Stretching          0.45386
 Angle Bending            4.81922
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.43040
 Bond Torsion
     Rotatable Bonds      2.89211
     Ring Bonds           0.00000
     Total Torsion        2.89211
 Nonbonded
     vdW Repulsion        7.34521
     vdW Attraction      -4.78803
     Net vdW              2.55717
 Electrostatic            4.69529
 
     RMS gradient =  1.76E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      S1 #2          1   18     0      1.781    1.772    0.009     0.017     3.258
 C2 #1      H2 #7          1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #1      H3 #8          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2 #1      H4 #9          1    5     0      1.092    1.093   -0.001     0.000     4.766
 S1 #2      O2 #3         18   32     0      1.460    1.450    0.010     0.081    10.748
 S1 #2      O1 #4         18   32     0      1.460    1.450    0.010     0.081    10.748
 S1 #2      N1 #5         18   62     0      1.594    1.570    0.024     0.211     5.510
 N1 #5      C1 #6         62    1     0      1.457    1.444    0.013     0.052     4.456
 C1 #6      H1 #10         1    5     0      1.096    1.093    0.003     0.004     4.766
 C1 #6      H5 #11         1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #6      H6 #12         1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     0.4539


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   C2 #1      H2    18    1    5    0     108.203    106.855      1.348      0.026      0.663
 S1   C2 #1      H3    18    1    5    0     109.351    106.855      2.496      0.089      0.663
 S1   C2 #1      H4    18    1    5    0     109.351    106.855      2.496      0.089      0.663
 H2   C2 #1      H3     5    1    5    0     109.565    108.836      0.729      0.006      0.516
 H2   C2 #1      H4     5    1    5    0     109.565    108.836      0.729      0.006      0.516
 H3   C2 #1      H4     5    1    5    0     110.762    108.836      1.926      0.041      0.516
 C2   S1 #2      O2     1   18   32    0     103.459    107.066     -3.607      0.423      1.446
 C2   S1 #2      O1     1   18   32    0     103.459    107.066     -3.607      0.423      1.446
 C2   S1 #2      N1     1   18   62    0      99.352    102.402     -3.050      0.286      1.374
 O2   S1 #2      O1    32   18   32    0     115.556    120.924     -5.368      1.028      1.569
 O2   S1 #2      N1    32   18   62    0     115.818    121.426     -5.608      0.950      1.326
 O1   S1 #2      N1    32   18   62    0     115.819    121.426     -5.607      0.950      1.326
 S1   N1 #5      C1    18   62    1    0     112.217    109.273      2.944      0.245      1.316
 N1   C1 #6      H1    62    1    5    0     112.828    113.035     -0.207      0.001      0.655
 N1   C1 #6      H5    62    1    5    0     110.568    113.035     -2.467      0.089      0.655
 N1   C1 #6      H6    62    1    5    0     112.828    113.035     -0.207      0.001      0.655
 H1   C1 #6      H5     5    1    5    0     106.279    108.836     -2.557      0.075      0.516
 H1   C1 #6      H6     5    1    5    0     107.635    108.836     -1.201      0.016      0.516
 H5   C1 #6      H6     5    1    5    0     106.279    108.836     -2.557      0.075      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.8192


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   C2 #1      H2    18    1    5    0     108.203      1.348      0.009      0.006      0.218
 H2   C2 #1      S1     5    1   18    0     108.203      1.348      0.000      0.000      0.121
 S1   C2 #1      H3    18    1    5    0     109.351      2.496      0.009      0.012      0.218
 H3   C2 #1      S1     5    1   18    0     109.351      2.496     -0.001      0.000      0.121
 S1   C2 #1      H4    18    1    5    0     109.351      2.496      0.009      0.012      0.218
 H4   C2 #1      S1     5    1   18    0     109.351      2.496     -0.001      0.000      0.121
 H2   C2 #1      H3     5    1    5    0     109.565      0.729      0.000      0.000      0.115
 H3   C2 #1      H2     5    1    5    0     109.565      0.729     -0.001      0.000      0.115
 H2   C2 #1      H4     5    1    5    0     109.565      0.729      0.000      0.000      0.115
 H4   C2 #1      H2     5    1    5    0     109.565      0.729     -0.001      0.000      0.115
 H3   C2 #1      H4     5    1    5    0     110.762      1.926     -0.001      0.000      0.115
 H4   C2 #1      H3     5    1    5    0     110.762      1.926     -0.001      0.000      0.115
 C2   S1 #2      O2     1   18   32    0     103.459     -3.607      0.009      0.007     -0.091
 O2   S1 #2      C2    32   18    1    0     103.459     -3.607      0.010     -0.037      0.390
 C2   S1 #2      O1     1   18   32    0     103.459     -3.607      0.009      0.007     -0.091
 O1   S1 #2      C2    32   18    1    0     103.459     -3.607      0.010     -0.037      0.390
 C2   S1 #2      N1     1   18   62    0      99.352     -3.050      0.009     -0.020      0.300
 N1   S1 #2      C2    62   18    1    0      99.352     -3.050      0.024     -0.054      0.300
 O2   S1 #2      O1    32   18   32    0     115.556     -5.368      0.010     -0.056      0.404
 O1   S1 #2      O2    32   18   32    0     115.556     -5.368      0.010     -0.056      0.404
 O2   S1 #2      N1    32   18   62    0     115.818     -5.608      0.010     -0.044      0.300
 N1   S1 #2      O2    62   18   32    0     115.818     -5.608      0.024     -0.100      0.300
 O1   S1 #2      N1    32   18   62    0     115.819     -5.607      0.010     -0.044      0.300
 N1   S1 #2      O1    62   18   32    0     115.819     -5.607      0.024     -0.100      0.300
 S1   N1 #5      C1    18   62    1    0     112.217      2.944      0.024      0.087      0.500
 C1   N1 #5      S1     1   62   18    0     112.217      2.944      0.013      0.029      0.300
 N1   C1 #6      H1    62    1    5    0     112.828     -0.207      0.013     -0.002      0.300
 H1   C1 #6      N1     5    1   62    0     112.828     -0.207      0.003      0.000      0.100
 N1   C1 #6      H5    62    1    5    0     110.568     -2.467      0.013     -0.024      0.300
 H5   C1 #6      N1     5    1   62    0     110.568     -2.467      0.003     -0.002      0.100
 N1   C1 #6      H6    62    1    5    0     112.828     -0.207      0.013     -0.002      0.300
 H6   C1 #6      N1     5    1   62    0     112.828     -0.207      0.003      0.000      0.100
 H1   C1 #6      H5     5    1    5    0     106.279     -2.557      0.003     -0.003      0.115
 H5   C1 #6      H1     5    1    5    0     106.279     -2.557      0.003     -0.002      0.115
 H1   C1 #6      H6     5    1    5    0     107.635     -1.201      0.003     -0.001      0.115
 H6   C1 #6      H1     5    1    5    0     107.635     -1.201      0.003     -0.001      0.115
 H5   C1 #6      H6     5    1    5    0     106.279     -2.557      0.003     -0.002      0.115
 H6   C1 #6      H5     5    1    5    0     106.279     -2.557      0.003     -0.003      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4304


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C2   S1 #2      N1 #5      C1        1  18  62   1     0     180.000     0.000  -0.403  -0.273   0.440
 S1   N1 #5      C1 #6      H1       18  62   1   5     0      61.132     0.000   0.000   0.000   0.270
 S1   N1 #5      C1 #6      H5       18  62   1   5     0    -180.000     0.000   0.000   0.000   0.270
 S1   N1 #5      C1 #6      H6       18  62   1   5     0     -61.131     0.000   0.000   0.000   0.270
 O2   S1 #2      C2 #1      H2       32  18   1   5     0      60.445     0.443   0.000   0.585   0.388
 O2   S1 #2      C2 #1      H3       32  18   1   5     0     179.726     0.000   0.000   0.585   0.388
 O2   S1 #2      C2 #1      H4       32  18   1   5     0     -58.837     0.429   0.000   0.585   0.388
 O2   S1 #2      N1 #5      C1       32  18  62   1     0     -70.018     0.574   0.291   0.385   0.582
 O1   S1 #2      C2 #1      H2       32  18   1   5     0     -60.444     0.443   0.000   0.585   0.388
 O1   S1 #2      C2 #1      H3       32  18   1   5     0      58.837     0.429   0.000   0.585   0.388
 O1   S1 #2      C2 #1      H4       32  18   1   5     0    -179.726     0.000   0.000   0.585   0.388
 O1   S1 #2      N1 #5      C1       32  18  62   1     0      70.018     0.574   0.291   0.385   0.582
 N1   S1 #2      C2 #1      H2       62  18   1   5     0     180.000     0.000   0.000   0.000  -0.088
 N1   S1 #2      C2 #1      H3       62  18   1   5     0     -60.718     0.000   0.000   0.000  -0.088
 N1   S1 #2      C2 #1      H4       62  18   1   5     0      60.718     0.000   0.000   0.000  -0.088

   TOTAL TORSION STRAIN ENERGY =     2.8921


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    10.145     2.557     7.345    -4.788     4.695     2.892

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      C2 #1       3.946   -0.068    0.066   -0.134   -0.328  3.938  0.068 
 C1 #6      O2 #3       3.173    0.168    0.610   -0.442    2.512  3.795  0.069 
 C1 #6      O1 #4       3.173    0.168    0.610   -0.442    2.512  3.795  0.069 
 H2 #7      O2 #3       2.775    0.117    0.359   -0.242    0.000  3.368  0.034 
 H2 #7      O1 #4       2.775    0.117    0.359   -0.242    0.000  3.368  0.034 
 H2 #7      N1 #5       3.533   -0.021    0.057   -0.078    0.000  3.763  0.026 
 H3 #8      O2 #3       3.489   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H3 #8      O1 #4       2.780    0.113    0.352   -0.240    0.000  3.368  0.034 
 H3 #8      N1 #5       2.778    0.495    0.865   -0.370    0.000  3.763  0.026 
 H4 #9      O2 #3       2.780    0.113    0.352   -0.240    0.000  3.368  0.034 
 H4 #9      O1 #4       3.489   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H4 #9      N1 #5       2.778    0.495    0.865   -0.370    0.000  3.763  0.026 
 H1 #10     S1 #2       2.817    0.554    1.129   -0.575    0.000  3.643  0.054 
 H1 #10     O2 #3       2.916    0.027    0.203   -0.176    0.000  3.368  0.034 
 H1 #10     O1 #4       3.589   -0.030    0.015   -0.045    0.000  3.368  0.034 
 H5 #11     S1 #2       3.498   -0.051    0.091   -0.141    0.000  3.643  0.054 
 H6 #12     S1 #2       2.817    0.554    1.129   -0.575    0.000  3.643  0.054 
 H6 #12     O2 #3       3.589   -0.030    0.015   -0.045    0.000  3.368  0.034 
 H6 #12     O1 #4       2.916    0.027    0.203   -0.176    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SO16A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    S1 #3        74    O1 #4         7
 C5 #5         1    H1 #6         5    H2 #7         5    H3 #8         5
 H4 #9         5    H5 #10        5    H6 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CS=O   S1 #3       =S=O   O1 #4       O=S=
 C5 #5       CR     H1 #6       HC     H2 #7       HC     H3 #8       HC  
 H4 #9       HC     H5 #10      HC     H6 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.061    C2 #2      0.197    S1 #3      0.181    O1 #4     -0.500
 C5 #5      0.061    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    S1 #3      0.000    O1 #4      0.000
 C5 #5      0.000    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.62880
 
 Bond Stretching          0.04653
 Angle Bending            1.21141
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.11476
 Bond Torsion
     Rotatable Bonds     -0.51808
     Ring Bonds           0.00000
     Total Torsion       -0.51808
 Nonbonded
     vdW Repulsion        9.12458
     vdW Attraction      -5.01626
     Net vdW              4.10832
 Electrostatic           -4.33413
 
     RMS gradient =  2.01E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.501    1.492    0.009     0.022     4.190
 C1 #1      H1 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H2 #7          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #1      H3 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #2      S1 #3          3   74     0      1.640    1.639    0.001     0.001     5.204
 C2 #2      C5 #5          3    1     0      1.501    1.492    0.009     0.022     4.190
 S1 #3      O1 #4         74    7     0      1.489    1.490   -0.001     0.000     9.129
 C5 #5      H4 #9          1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #5      H5 #10         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #5      H6 #11         1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.0465


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     108.954    108.385      0.569      0.005      0.650
 C2   C1 #1      H2     3    1    5    0     112.987    108.385      4.602      0.292      0.650
 C2   C1 #1      H3     3    1    5    0     108.954    108.385      0.569      0.005      0.650
 H1   C1 #1      H2     5    1    5    0     108.650    108.836     -0.186      0.000      0.516
 H1   C1 #1      H3     5    1    5    0     108.559    108.836     -0.277      0.001      0.516
 H2   C1 #1      H3     5    1    5    0     108.650    108.836     -0.186      0.000      0.516
 C1   C2 #2      S1     1    3   74    0     121.419    116.851      4.568      0.447      1.010
 C1   C2 #2      C5     1    3    1    0     119.075    118.016      1.059      0.028      1.151
 S1   C2 #2      C5    74    3    1    0     119.505    116.851      2.654      0.153      1.010
 C2   S1 #3      O1     3   74    7    0     114.286    113.010      1.276      0.048      1.357
 C2   C5 #5      H4     3    1    5    0     109.076    108.385      0.691      0.007      0.650
 C2   C5 #5      H5     3    1    5    0     112.352    108.385      3.967      0.218      0.650
 C2   C5 #5      H6     3    1    5    0     109.075    108.385      0.690      0.007      0.650
 H4   C5 #5      H5     5    1    5    0     108.800    108.836     -0.036      0.000      0.516
 H4   C5 #5      H6     5    1    5    0     108.671    108.836     -0.165      0.000      0.516
 H5   C5 #5      H6     5    1    5    0     108.800    108.836     -0.036      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.2114


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H1     3    1    5    0     108.954      0.569      0.009      0.002      0.157
 H1   C1 #1      C2     5    1    3    0     108.954      0.569      0.001      0.000      0.115
 C2   C1 #1      H2     3    1    5    0     112.987      4.602      0.009      0.016      0.157
 H2   C1 #1      C2     5    1    3    0     112.987      4.602     -0.001     -0.001      0.115
 C2   C1 #1      H3     3    1    5    0     108.954      0.569      0.009      0.002      0.157
 H3   C1 #1      C2     5    1    3    0     108.954      0.569      0.001      0.000      0.115
 H1   C1 #1      H2     5    1    5    0     108.650     -0.186      0.001      0.000      0.115
 H2   C1 #1      H1     5    1    5    0     108.650     -0.186     -0.001      0.000      0.115
 H1   C1 #1      H3     5    1    5    0     108.559     -0.277      0.001      0.000      0.115
 H3   C1 #1      H1     5    1    5    0     108.559     -0.277      0.001      0.000      0.115
 H2   C1 #1      H3     5    1    5    0     108.650     -0.186     -0.001      0.000      0.115
 H3   C1 #1      H2     5    1    5    0     108.650     -0.186      0.001      0.000      0.115
 C1   C2 #2      S1     1    3   74    0     121.419      4.568      0.009      0.030      0.300
 S1   C2 #2      C1    74    3    1    0     121.419      4.568      0.001      0.008      0.500
 C1   C2 #2      C5     1    3    1    0     119.075      1.059      0.009      0.008      0.358
 C5   C2 #2      C1     1    3    1    0     119.075      1.059      0.009      0.008      0.358
 S1   C2 #2      C5    74    3    1    0     119.505      2.654      0.001      0.005      0.500
 C5   C2 #2      S1     1    3   74    0     119.505      2.654      0.009      0.017      0.300
 C2   S1 #3      O1     3   74    7    0     114.286      1.276      0.001      0.001      0.300
 O1   S1 #3      C2     7   74    3    0     114.286      1.276     -0.001     -0.001      0.300
 C2   C5 #5      H4     3    1    5    0     109.076      0.691      0.009      0.002      0.157
 H4   C5 #5      C2     5    1    3    0     109.076      0.691      0.001      0.000      0.115
 C2   C5 #5      H5     3    1    5    0     112.352      3.967      0.009      0.013      0.157
 H5   C5 #5      C2     5    1    3    0     112.352      3.967      0.000      0.000      0.115
 C2   C5 #5      H6     3    1    5    0     109.075      0.690      0.009      0.002      0.157
 H6   C5 #5      C2     5    1    3    0     109.075      0.690      0.001      0.000      0.115
 H4   C5 #5      H5     5    1    5    0     108.800     -0.036      0.001      0.000      0.115
 H5   C5 #5      H4     5    1    5    0     108.800     -0.036      0.000      0.000      0.115
 H4   C5 #5      H6     5    1    5    0     108.671     -0.165      0.001      0.000      0.115
 H6   C5 #5      H4     5    1    5    0     108.671     -0.165      0.001      0.000      0.115
 H5   C5 #5      H6     5    1    5    0     108.800     -0.036      0.000      0.000      0.115
 H6   C5 #5      H5     5    1    5    0     108.800     -0.036      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1148


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   S1   C5 #5          1  3 74  1         0.000       0.000      0.130
 C1   C2   C5   S1 #3          1  3  1 74         0.000       0.000      0.130
 S1   C2   C5   C1 #1         74  3  1  1         0.000       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      S1 #3      O1        1   3  74   7     0       0.000     0.000   0.000  19.349   0.000
 C1   C2 #2      C5 #5      H4        1   3   1   5     0      59.277     0.008  -0.073   0.085   0.531
 C1   C2 #2      C5 #5      H5        1   3   1   5     0    -180.000     0.000  -0.073   0.085   0.531
 C1   C2 #2      C5 #5      H6        1   3   1   5     0     -59.277     0.008  -0.073   0.085   0.531
 S1   C2 #2      C1 #1      H1       74   3   1   5     0    -120.861     0.034   0.000   0.513  -0.344
 S1   C2 #2      C1 #1      H2       74   3   1   5     0       0.000    -0.344   0.000   0.513  -0.344
 S1   C2 #2      C1 #1      H3       74   3   1   5     0     120.861     0.034   0.000   0.513  -0.344
 S1   C2 #2      C5 #5      H4       74   3   1   5     0    -120.723     0.035   0.000   0.513  -0.344
 S1   C2 #2      C5 #5      H5       74   3   1   5     0       0.000    -0.344   0.000   0.513  -0.344
 S1   C2 #2      C5 #5      H6       74   3   1   5     0     120.722     0.035   0.000   0.513  -0.344
 O1   S1 #3      C2 #2      C5        7  74   3   1     0     180.000     0.000   0.000  19.349   0.000
 C5   C2 #2      C1 #1      H1        1   3   1   5     0      59.139     0.008  -0.073   0.085   0.531
 C5   C2 #2      C1 #1      H2        1   3   1   5     0     180.000     0.000  -0.073   0.085   0.531
 C5   C2 #2      C1 #1      H3        1   3   1   5     0     -59.139     0.008  -0.073   0.085   0.531

   TOTAL TORSION STRAIN ENERGY =    -0.5181


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.744     4.108     9.125    -5.016    -4.334    -0.518

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C1 #1       3.036    0.314    0.835   -0.521   -2.461  3.747  0.067 
 C5 #5      O1 #4       4.006   -0.058    0.028   -0.086   -1.873  3.747  0.067 
 H1 #6      S1 #3       3.445    0.017    0.226   -0.210    0.000  3.929  0.044 
 H1 #6      C5 #5       2.843    0.206    0.466   -0.259    0.000  3.599  0.028 
 H2 #7      S1 #3       2.810    1.239    2.015   -0.776    0.000  3.929  0.044 
 H2 #7      O1 #4       2.533    0.376    0.762   -0.386    0.000  3.280  0.036 
 H2 #7      C5 #5       3.525   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H3 #8      S1 #3       3.445    0.017    0.226   -0.210    0.000  3.929  0.044 
 H3 #8      C5 #5       2.843    0.206    0.466   -0.259    0.000  3.599  0.028 
 H4 #9      C1 #1       2.846    0.203    0.461   -0.258    0.000  3.599  0.028 
 H4 #9      S1 #3       3.424    0.025    0.243   -0.218    0.000  3.929  0.044 
 H4 #9      H3 #8       2.665   -0.004    0.083   -0.088    0.000  2.970  0.022 
 H5 #10     C1 #1       3.521   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H5 #10     S1 #3       2.756    1.539    2.418   -0.879    0.000  3.929  0.044 
 H6 #11     C1 #1       2.846    0.203    0.461   -0.258    0.000  3.599  0.028 
 H6 #11     S1 #3       3.424    0.025    0.243   -0.218    0.000  3.929  0.044 
 H6 #11     H1 #6       2.665   -0.004    0.083   -0.088    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: SO18A
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 H2 #1         5    C2 #2         1    S1 #3        73    O1 #4        32
 H1 #5         5    S2 #6        72    H7 #7         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 H2 #1       HC     C2 #2       CR     S1 #3       SSOM   O1 #4       OSMS
 H1 #5       HC     S2 #6       SSMO   H7 #7       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 H2 #1      0.000    C2 #2      0.088    S1 #3      0.212    O1 #4     -0.600
 H1 #5      0.000    S2 #6     -0.700    H7 #7      0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 H2 #1      0.000    C2 #2      0.000    S1 #3      0.000    O1 #4     -0.500
 H1 #5      0.000    S2 #6     -0.500    H7 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.10304
 
 Bond Stretching          0.00890
 Angle Bending            0.47867
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.01706
 Bond Torsion
     Rotatable Bonds      0.00411
     Ring Bonds           0.00000
     Total Torsion        0.00411
 Nonbonded
     vdW Repulsion        3.34129
     vdW Attraction      -1.71287
     Net vdW              1.62842
 Electrostatic            0.00000
 
     RMS gradient =  1.54E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 H2 #1      C2 #2          5    1     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      S1 #3          1   73     0      1.836    1.839   -0.003     0.002     2.608
 C2 #2      H1 #5          1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #2      H7 #7          1    5     0      1.093    1.093    0.000     0.000     4.766
 S1 #3      O1 #4         73   32     0      1.510    1.510    0.000     0.000     8.427
 S1 #3      S2 #6         73   72     0      2.041    2.035    0.006     0.007     2.628

      TOTAL BOND STRAIN ENERGY =     0.0089


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H2   C2 #2      S1     5    1   73    0     107.945    107.153      0.792      0.009      0.633
 H2   C2 #2      H1     5    1    5    0     108.949    108.836      0.113      0.000      0.516
 H2   C2 #2      H7     5    1    5    0     109.272    108.836      0.436      0.002      0.516
 S1   C2 #2      H1    73    1    5    0     109.661    107.153      2.508      0.086      0.633
 S1   C2 #2      H7    73    1    5    0     110.339    107.153      3.186      0.138      0.633
 H1   C2 #2      H7     5    1    5    0     110.620    108.836      1.784      0.036      0.516
 C2   S1 #3      O1     1   73   32    0     100.696    100.180      0.516      0.009      1.590
 C2   S1 #3      S2     1   73   72    0      98.667     96.166      2.501      0.199      1.481
 O1   S1 #3      S2    32   73   72    0     115.108    115.134     -0.026      0.000      1.326

     TOTAL ANGLE STRAIN ENERGY =     0.4787


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H2   C2 #2      S1     5    1   73    0     107.945      0.792      0.000      0.000      0.050
 S1   C2 #2      H2    73    1    5    0     107.945      0.792     -0.003     -0.002      0.350
 H2   C2 #2      H1     5    1    5    0     108.949      0.113      0.000      0.000      0.115
 H1   C2 #2      H2     5    1    5    0     108.949      0.113      0.000      0.000      0.115
 H2   C2 #2      H7     5    1    5    0     109.272      0.436      0.000      0.000      0.115
 H7   C2 #2      H2     5    1    5    0     109.272      0.436      0.000      0.000      0.115
 S1   C2 #2      H1    73    1    5    0     109.661      2.508     -0.003     -0.008      0.350
 H1   C2 #2      S1     5    1   73    0     109.661      2.508      0.000      0.000      0.050
 S1   C2 #2      H7    73    1    5    0     110.339      3.186     -0.003     -0.010      0.350
 H7   C2 #2      S1     5    1   73    0     110.339      3.186      0.000      0.000      0.050
 H1   C2 #2      H7     5    1    5    0     110.620      1.784      0.000      0.000      0.115
 H7   C2 #2      H1     5    1    5    0     110.620      1.784      0.000      0.000      0.115
 C2   S1 #3      O1     1   73   32    0     100.696      0.516     -0.003     -0.001      0.300
 O1   S1 #3      C2    32   73    1    0     100.696      0.516      0.000      0.000      0.300
 C2   S1 #3      S2     1   73   72    0      98.667      2.501     -0.003     -0.005      0.250
 S2   S1 #3      C2    72   73    1    0      98.667      2.501      0.006      0.009      0.250
 O1   S1 #3      S2    32   73   72    0     115.108     -0.026      0.000      0.000      0.250
 S2   S1 #3      O1    72   73   32    0     115.108     -0.026      0.006      0.000      0.250

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0171


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   S1   O1   S2 #6          1 73 32 72        61.032       0.000      0.000
 C2   S1   S2   O1 #4          1 73 72 32       -60.414       0.000      0.000
 O1   S1   S2   C2 #2         32 73 72  1        71.694       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 H2   C2 #2      S1 #3      O1        5   1  73  32     0     -61.590     0.001   0.000   0.000   0.509
 H2   C2 #2      S1 #3      S2        5   1  73  72     0    -179.339     0.000   0.000   0.000   0.443
 O1   S1 #3      C2 #2      H1       32  73   1   5     0     179.844     0.000   0.000   0.000   0.509
 O1   S1 #3      C2 #2      H7       32  73   1   5     0      57.753     0.002   0.000   0.000   0.509
 H1   C2 #2      S1 #3      S2        5   1  73  72     0      62.095     0.001   0.000   0.000   0.443
 S2   S1 #3      C2 #2      H7       72  73   1   5     0     -59.996     0.000   0.000   0.000   0.443

   TOTAL TORSION STRAIN ENERGY =     0.0041


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.633     1.628     3.341    -1.713     0.000     0.004

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      H2 #1       2.798    0.097    0.327   -0.230    0.000  3.368  0.034 
 H1 #5      O1 #4       3.533   -0.032    0.019   -0.050    0.000  3.368  0.034 
 S2 #6      H2 #1       3.937   -0.031    0.080   -0.111    0.000  4.182  0.037 
 S2 #6      H1 #5       3.081    0.733    1.273   -0.541    0.000  4.182  0.037 
 H7 #7      O1 #4       2.803    0.093    0.320   -0.227    0.000  3.368  0.034 
 H7 #7      S2 #6       3.069    0.768    1.322   -0.554    0.000  4.182  0.037 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: BRMW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   4
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM BR1 #4     (number    4) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    BR1 #4       91
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    BR1 #4      BR- 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    BR1 #4    -1.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    BR1 #4    -1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.13210
 
 Bond Stretching          0.15465
 Angle Bending            1.23771
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.11201
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        4.63256
     vdW Attraction      -2.05784
     Net vdW              2.57472
 Electrostatic          -16.98716
 
     RMS gradient =  3.98E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.981    0.969    0.012     0.077     7.880
 O2 #1      H4 #3         70   31     0      0.981    0.969    0.012     0.077     7.880

      TOTAL BOND STRAIN ENERGY =     0.1546


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.992    103.978     -8.986      1.238      0.658

     TOTAL ANGLE STRAIN ENERGY =     1.2377


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.992     -8.986      0.012     -0.056      0.210
 H4   O2 #1      H3    31   70   31    0      94.992     -8.986      0.012     -0.056      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1120


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -14.412     2.575     4.633    -2.058   -16.987     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 BR1 #4     O2 #1       3.332    2.601    4.429   -1.828   84.436  4.561  0.120 
 BR1 #4     H3 #2       2.766   -0.013    0.102   -0.115  -50.712  3.043  0.031 
 BR1 #4     H4 #3       2.766   -0.013    0.102   -0.115  -50.712  3.043  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CA2PW3

    4 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   6
 DOMAIN  3 contains atoms   7 to   9
 DOMAIN  4 contains atoms  10 to  10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM CA1 #10    (number   10) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O3 #4        70
 H6 #5        31    H5 #6        31    O4 #7        70    H8 #8        31
 H7 #9        31    CA1 #10      96
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O3 #4       OH2 
 H6 #5       HOH    H5 #6       HOH    O4 #7       OH2    H8 #8       HOH 
 H7 #9       HOH    CA1 #10     CA+2
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O3 #4     -0.860
 H6 #5      0.430    H5 #6      0.430    O4 #7     -0.860    H8 #8      0.430
 H7 #9      0.430    CA1 #10    2.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O3 #4      0.000
 H6 #5      0.000    H5 #6      0.000    O4 #7      0.000    H8 #8      0.000
 H7 #9      0.000    CA1 #10    2.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -129.29119
 
 Bond Stretching          2.17886
 Angle Bending            3.73673
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.74083
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       50.62449
     vdW Attraction     -14.30812
     Net vdW             36.31637
 Electrostatic         -170.78233
 
     RMS gradient =  2.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.995    0.969    0.026     0.363     7.880
 O2 #1      H4 #3         70   31     0      0.995    0.969    0.026     0.363     7.880
 O3 #4      H6 #5         70   31     0      0.995    0.969    0.026     0.363     7.880
 O3 #4      H5 #6         70   31     0      0.995    0.969    0.026     0.363     7.880
 O4 #7      H8 #8         70   31     0      0.995    0.969    0.026     0.363     7.880
 O4 #7      H7 #9         70   31     0      0.995    0.969    0.026     0.363     7.880

      TOTAL BOND STRAIN ENERGY =     2.1789


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.965    103.978     -9.013      1.246      0.658
 H6   O3 #4      H5    31   70   31    0      94.965    103.978     -9.013      1.246      0.658
 H8   O4 #7      H7    31   70   31    0      94.965    103.978     -9.013      1.246      0.658

     TOTAL ANGLE STRAIN ENERGY =     3.7367


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.965     -9.013      0.026     -0.123      0.210
 H4   O2 #1      H3    31   70   31    0      94.965     -9.013      0.026     -0.123      0.210
 H6   O3 #4      H5    31   70   31    0      94.965     -9.013      0.026     -0.123      0.210
 H5   O3 #4      H6    31   70   31    0      94.965     -9.013      0.026     -0.123      0.210
 H8   O4 #7      H7    31   70   31    0      94.965     -9.013      0.026     -0.123      0.210
 H7   O4 #7      H8    31   70   31    0      94.965     -9.013      0.026     -0.123      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7408


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -134.466    36.316    50.624   -14.308  -170.782     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O2 #1       3.991   -0.068    0.035   -0.103   60.772  3.757  0.076 
 O4 #7      O2 #1       3.991   -0.068    0.035   -0.103   60.772  3.757  0.076 
 O4 #7      O3 #4       3.991   -0.068    0.035   -0.103   60.772  3.757  0.076 
 CA1 #10    O2 #1       2.304   12.245   16.667   -4.422 -242.593  3.829  0.085 
 CA1 #10    H3 #2       3.066   -0.034    0.086   -0.120   91.655  3.255  0.041 
 CA1 #10    H4 #3       3.066   -0.034    0.086   -0.120   91.655  3.255  0.041 
 CA1 #10    O3 #4       2.304   12.245   16.667   -4.422 -242.592  3.829  0.085 
 CA1 #10    H6 #5       3.066   -0.034    0.086   -0.120   91.655  3.255  0.041 
 CA1 #10    H5 #6       3.066   -0.034    0.086   -0.120   91.655  3.255  0.041 
 CA1 #10    O4 #7       2.304   12.245   16.667   -4.422 -242.594  3.829  0.085 
 CA1 #10    H8 #8       3.066   -0.034    0.086   -0.120   91.655  3.255  0.041 
 CA1 #10    H7 #9       3.066   -0.034    0.086   -0.120   91.655  3.255  0.041 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CLMW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   4
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM CL1 #4     (number    4) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    CL1 #4       90
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    CL1 #4      CL- 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    CL1 #4    -1.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    CL1 #4    -1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -14.30054
 
 Bond Stretching          0.20655
 Angle Bending            1.45124
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.13486
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        5.20344
     vdW Attraction      -2.15197
     Net vdW              3.05147
 Electrostatic          -18.87495
 
     RMS gradient =  2.04E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.978    0.969    0.009     0.049     7.880
 O2 #1      H4 #3         70   31     0      0.986    0.969    0.017     0.158     7.880

      TOTAL BOND STRAIN ENERGY =     0.2066


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.271    103.978     -9.707      1.451      0.658

     TOTAL ANGLE STRAIN ENERGY =     1.4512


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.271     -9.707      0.009     -0.048      0.210
 H4   O2 #1      H3    31   70   31    0      94.271     -9.707      0.017     -0.087      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1349


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -15.823     3.051     5.203    -2.152   -18.875     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL1 #4     O2 #1       3.180    2.997    4.881   -1.884   88.404  4.444  0.108 
 CL1 #4     H3 #2       2.756   -0.018    0.072   -0.090  -50.888  2.980  0.027 
 CL1 #4     H4 #3       2.482    0.072    0.250   -0.178  -56.391  2.980  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CU1PW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   4
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM CU1 #4     (number    4) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    CU1 #4       97
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    CU1 #4      CU+1
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    CU1 #4     1.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    CU1 #4     1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -23.88920
 
 Bond Stretching          0.23160
 Angle Bending            0.45406
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.08422
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        8.71592
     vdW Attraction      -2.66622
     Net vdW              6.04970
 Electrostatic          -30.54034
 
     RMS gradient =  1.62E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.983    0.969    0.014     0.116     7.880
 O2 #1      H4 #3         70   31     0      0.983    0.969    0.014     0.116     7.880

      TOTAL BOND STRAIN ENERGY =     0.2316


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      98.472    103.978     -5.506      0.454      0.658

     TOTAL ANGLE STRAIN ENERGY =     0.4541


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      98.472     -5.506      0.014     -0.042      0.210
 H4   O2 #1      H3    31   70   31    0      98.472     -5.506      0.014     -0.042      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0842


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -24.491     6.050     8.716    -2.666   -30.540     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CU1 #4     O2 #1       2.233    6.134    8.664   -2.530 -125.113  3.493  0.071 
 CU1 #4     H3 #2       2.970   -0.042    0.026   -0.068   47.287  2.845  0.045 
 CU1 #4     H4 #3       2.970   -0.042    0.026   -0.068   47.286  2.845  0.045 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: CU2PW3

    4 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   6
 DOMAIN  3 contains atoms   7 to   9
 DOMAIN  4 contains atoms  10 to  10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM CU1 #10    (number   10) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O3 #4        70
 H6 #5        31    H5 #6        31    O4 #7        70    H8 #8        31
 H7 #9        31    CU1 #10      98
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O3 #4       OH2 
 H6 #5       HOH    H5 #6       HOH    O4 #7       OH2    H8 #8       HOH 
 H7 #9       HOH    CU1 #10     CU+2
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O3 #4     -0.860
 H6 #5      0.430    H5 #6      0.430    O4 #7     -0.860    H8 #8      0.430
 H7 #9      0.430    CU1 #10    2.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O3 #4      0.000
 H6 #5      0.000    H5 #6      0.000    O4 #7      0.000    H8 #8      0.000
 H7 #9      0.000    CU1 #10    2.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -162.18769
 
 Bond Stretching          3.15119
 Angle Bending            4.72564
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.00371
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       65.75743
     vdW Attraction     -17.63918
     Net vdW             48.11826
 Electrostatic         -217.17905
 
     RMS gradient =  1.19E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      1.000    0.969    0.031     0.525     7.880
 O2 #1      H4 #3         70   31     0      1.000    0.969    0.031     0.525     7.880
 O3 #4      H6 #5         70   31     0      1.000    0.969    0.031     0.525     7.880
 O3 #4      H5 #6         70   31     0      1.000    0.969    0.031     0.525     7.880
 O4 #7      H8 #8         70   31     0      1.000    0.969    0.031     0.525     7.880
 O4 #7      H7 #9         70   31     0      1.000    0.969    0.031     0.525     7.880

      TOTAL BOND STRAIN ENERGY =     3.1512


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      93.878    103.978    -10.100      1.575      0.658
 H6   O3 #4      H5    31   70   31    0      93.878    103.978    -10.100      1.575      0.658
 H8   O4 #7      H7    31   70   31    0      93.878    103.978    -10.100      1.575      0.658

     TOTAL ANGLE STRAIN ENERGY =     4.7256


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      93.878    -10.100      0.031     -0.167      0.210
 H4   O2 #1      H3    31   70   31    0      93.878    -10.100      0.031     -0.167      0.210
 H6   O3 #4      H5    31   70   31    0      93.878    -10.100      0.031     -0.167      0.210
 H5   O3 #4      H6    31   70   31    0      93.878    -10.100      0.031     -0.167      0.210
 H8   O4 #7      H7    31   70   31    0      93.878    -10.100      0.031     -0.167      0.210
 H7   O4 #7      H8    31   70   31    0      93.878    -10.100      0.031     -0.167      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0037


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -169.061    48.118    65.757   -17.639  -217.179     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O2 #1       3.490   -0.054    0.192   -0.247   69.373  3.757  0.076 
 O4 #7      O2 #1       3.490   -0.054    0.192   -0.247   69.373  3.757  0.076 
 O4 #7      O3 #4       3.490   -0.054    0.192   -0.247   69.373  3.757  0.076 
 CU1 #10    O2 #1       2.015   16.189   21.584   -5.396 -276.575  3.524  0.075 
 CU1 #10    H3 #2       2.795   -0.043    0.071   -0.114  100.365  2.897  0.045 
 CU1 #10    H4 #3       2.795   -0.043    0.071   -0.114  100.365  2.897  0.045 
 CU1 #10    O3 #4       2.015   16.189   21.585   -5.396 -276.576  3.524  0.075 
 CU1 #10    H6 #5       2.795   -0.043    0.071   -0.114  100.365  2.897  0.045 
 CU1 #10    H5 #6       2.795   -0.043    0.071   -0.114  100.365  2.897  0.045 
 CU1 #10    O4 #7       2.015   16.189   21.585   -5.396 -276.576  3.524  0.075 
 CU1 #10    H8 #8       2.795   -0.043    0.071   -0.114  100.365  2.897  0.045 
 CU1 #10    H7 #9       2.795   -0.043    0.071   -0.114  100.365  2.897  0.045 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: FE2PW3

    4 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   6
 DOMAIN  3 contains atoms   7 to   9
 DOMAIN  4 contains atoms  10 to  10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM FE1 #10    (number   10) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O3 #4        70
 H6 #5        31    H5 #6        31    O4 #7        70    H8 #8        31
 H7 #9        31    FE1 #10      87
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O3 #4       OH2 
 H6 #5       HOH    H5 #6       HOH    O4 #7       OH2    H8 #8       HOH 
 H7 #9       HOH    FE1 #10     FE+2
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O3 #4     -0.860
 H6 #5      0.430    H5 #6      0.430    O4 #7     -0.860    H8 #8      0.430
 H7 #9      0.430    FE1 #10    2.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O3 #4      0.000
 H6 #5      0.000    H5 #6      0.000    O4 #7      0.000    H8 #8      0.000
 H7 #9      0.000    FE1 #10    2.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -156.84605
 
 Bond Stretching          2.98118
 Angle Bending            4.56643
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.95936
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       63.02236
     vdW Attraction     -17.09159
     Net vdW             45.93076
 Electrostatic         -209.36506
 
     RMS gradient =  2.32E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      1.000    0.969    0.031     0.497     7.880
 O2 #1      H4 #3         70   31     0      1.000    0.969    0.031     0.497     7.880
 O3 #4      H6 #5         70   31     0      1.000    0.969    0.031     0.497     7.880
 O3 #4      H5 #6         70   31     0      1.000    0.969    0.031     0.497     7.880
 O4 #7      H8 #8         70   31     0      1.000    0.969    0.031     0.497     7.880
 O4 #7      H7 #9         70   31     0      1.000    0.969    0.031     0.497     7.880

      TOTAL BOND STRAIN ENERGY =     2.9812


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.044    103.978     -9.934      1.522      0.658
 H6   O3 #4      H5    31   70   31    0      94.045    103.978     -9.933      1.522      0.658
 H8   O4 #7      H7    31   70   31    0      94.044    103.978     -9.934      1.522      0.658

     TOTAL ANGLE STRAIN ENERGY =     4.5664


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      94.044     -9.934      0.031     -0.160      0.210
 H4   O2 #1      H3    31   70   31    0      94.044     -9.934      0.031     -0.160      0.210
 H6   O3 #4      H5    31   70   31    0      94.045     -9.933      0.031     -0.160      0.210
 H5   O3 #4      H6    31   70   31    0      94.045     -9.933      0.031     -0.160      0.210
 H8   O4 #7      H7    31   70   31    0      94.044     -9.934      0.031     -0.160      0.210
 H7   O4 #7      H8    31   70   31    0      94.044     -9.934      0.031     -0.160      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9594


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -163.434    45.931    63.022   -17.092  -209.365     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O2 #1       3.563   -0.067    0.149   -0.216   67.974  3.757  0.076 
 O4 #7      O2 #1       3.563   -0.067    0.149   -0.216   67.974  3.757  0.076 
 O4 #7      O3 #4       3.563   -0.067    0.149   -0.216   67.974  3.757  0.076 
 FE1 #10    O2 #1       2.057   15.470   20.713   -5.242 -271.054  3.555  0.079 
 FE1 #10    H3 #2       2.835   -0.042    0.073   -0.115   99.005  2.945  0.045 
 FE1 #10    H4 #3       2.835   -0.042    0.073   -0.115   99.005  2.945  0.045 
 FE1 #10    O3 #4       2.057   15.470   20.713   -5.242 -271.054  3.555  0.079 
 FE1 #10    H6 #5       2.835   -0.042    0.073   -0.115   99.004  2.945  0.045 
 FE1 #10    H5 #6       2.835   -0.042    0.073   -0.115   99.005  2.945  0.045 
 FE1 #10    O4 #7       2.057   15.470   20.712   -5.242 -271.054  3.555  0.079 
 FE1 #10    H8 #8       2.835   -0.042    0.073   -0.115   99.004  2.945  0.045 
 FE1 #10    H7 #9       2.835   -0.042    0.073   -0.115   99.005  2.945  0.045 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: FE3PW3

    4 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   6
 DOMAIN  3 contains atoms   7 to   9
 DOMAIN  4 contains atoms  10 to  10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM FE1 #10    (number   10) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O3 #4        70
 H6 #5        31    H5 #6        31    O4 #7        70    H8 #8        31
 H7 #9        31    FE1 #10      88
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O3 #4       OH2 
 H6 #5       HOH    H5 #6       HOH    O4 #7       OH2    H8 #8       HOH 
 H7 #9       HOH    FE1 #10     FE+3
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O3 #4     -0.860
 H6 #5      0.430    H5 #6      0.430    O4 #7     -0.860    H8 #8      0.430
 H7 #9      0.430    FE1 #10    3.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O3 #4      0.000
 H6 #5      0.000    H5 #6      0.000    O4 #7      0.000    H8 #8      0.000
 H7 #9      0.000    FE1 #10    3.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -262.64650
 
 Bond Stretching          8.78317
 Angle Bending           10.58128
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.52350
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion      114.95525
     vdW Attraction     -28.78865
     Net vdW             86.16660
 Electrostatic         -365.65405
 
     RMS gradient =  1.66E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      1.023    0.969    0.054     1.464     7.880
 O2 #1      H4 #3         70   31     0      1.023    0.969    0.054     1.464     7.880
 O3 #4      H6 #5         70   31     0      1.023    0.969    0.054     1.464     7.880
 O3 #4      H5 #6         70   31     0      1.023    0.969    0.054     1.464     7.880
 O4 #7      H8 #8         70   31     0      1.023    0.969    0.054     1.464     7.880
 O4 #7      H7 #9         70   31     0      1.023    0.969    0.054     1.464     7.880

      TOTAL BOND STRAIN ENERGY =     8.7832


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      89.095    103.978    -14.883      3.527      0.658
 H6   O3 #4      H5    31   70   31    0      89.095    103.978    -14.883      3.527      0.658
 H8   O4 #7      H7    31   70   31    0      89.095    103.978    -14.883      3.527      0.658

     TOTAL ANGLE STRAIN ENERGY =    10.5813


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      89.095    -14.883      0.054     -0.421      0.210
 H4   O2 #1      H3    31   70   31    0      89.095    -14.883      0.054     -0.421      0.210
 H6   O3 #4      H5    31   70   31    0      89.095    -14.883      0.054     -0.421      0.210
 H5   O3 #4      H6    31   70   31    0      89.095    -14.883      0.054     -0.421      0.210
 H8   O4 #7      H7    31   70   31    0      89.095    -14.883      0.054     -0.421      0.210
 H7   O4 #7      H8    31   70   31    0      89.095    -14.883      0.054     -0.421      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.5235


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -279.487    86.167   114.955   -28.789  -365.654     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O2 #1       3.360   -0.010    0.306   -0.316   72.027  3.757  0.076 
 O4 #7      O2 #1       3.360   -0.010    0.306   -0.316   72.027  3.757  0.076 
 O4 #7      O3 #4       3.360   -0.010    0.306   -0.316   72.027  3.757  0.076 
 FE1 #10    O2 #1       1.940   28.786   37.731   -8.945 -430.570  3.617  0.084 
 FE1 #10    H3 #2       2.763   -0.021    0.141   -0.162  152.268  3.029  0.044 
 FE1 #10    H4 #3       2.763   -0.021    0.141   -0.162  152.268  3.029  0.044 
 FE1 #10    O3 #4       1.940   28.786   37.731   -8.945 -430.570  3.617  0.084 
 FE1 #10    H6 #5       2.763   -0.021    0.141   -0.162  152.268  3.029  0.044 
 FE1 #10    H5 #6       2.763   -0.021    0.141   -0.162  152.268  3.029  0.044 
 FE1 #10    O4 #7       1.940   28.785   37.731   -8.945 -430.569  3.617  0.084 
 FE1 #10    H8 #8       2.763   -0.021    0.141   -0.162  152.268  3.029  0.044 
 FE1 #10    H7 #9       2.763   -0.021    0.141   -0.162  152.268  3.029  0.044 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: FMW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   4
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM F1 #4      (number    4) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    F1 #4        89
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    F1 #4       F-  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    F1 #4     -1.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    F1 #4     -1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -20.44875
 
 Bond Stretching          0.62907
 Angle Bending            2.51635
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.27065
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        8.72208
     vdW Attraction      -2.75318
     Net vdW              5.96890
 Electrostatic          -29.29243
 
     RMS gradient =  2.50E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.976    0.969    0.007     0.026     7.880
 O2 #1      H4 #3         70   31     0      1.003    0.969    0.034     0.603     7.880

      TOTAL BOND STRAIN ENERGY =     0.6291


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      91.318    103.978    -12.660      2.516      0.658

     TOTAL ANGLE STRAIN ENERGY =     2.5164


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      91.318    -12.660      0.007     -0.045      0.210
 H4   O2 #1      H3    31   70   31    0      91.318    -12.660      0.034     -0.225      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2707


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.324     5.969     8.722    -2.753   -29.292     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 F1 #4      O2 #1       2.653    4.795    6.953   -2.158  105.667  4.027  0.073 
 F1 #4      H3 #2       2.430    0.001    0.076   -0.075  -57.586  2.738  0.017 
 F1 #4      H4 #3       1.795    1.173    1.693   -0.520  -77.373  2.738  0.017 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: H3OPW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   7
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O1 #4        49
 H1 #5        50    H2 #6        50    H5 #7        50
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O1 #4       O+  
 H1 #5       HO+    H2 #6       HO+    H5 #7       HO+ 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O1 #4     -0.702
 H1 #5      0.567    H2 #6      0.567    H5 #7      0.567
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O1 #4      1.000
 H1 #5      0.000    H2 #6      0.000    H5 #7      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -28.28397
 
 Bond Stretching          0.61616
 Angle Bending            0.91429
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.13763
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       12.95468
     vdW Attraction      -4.02100
     Net vdW              8.93369
 Electrostatic          -38.61047
 
     RMS gradient =  2.02E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.987    0.969    0.018     0.174     7.880
 O2 #1      H4 #3         70   31     0      0.986    0.969    0.017     0.151     7.880
 O1 #4      H1 #5         49   50     0      1.015    0.991    0.024     0.279     6.812
 O1 #4      H2 #6         49   50     0      0.987    0.991   -0.004     0.006     6.812
 O1 #4      H5 #7         49   50     0      0.987    0.991   -0.004     0.006     6.812

      TOTAL BOND STRAIN ENERGY =     0.6162


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      98.055    103.978     -5.923      0.527      0.658
 H1   O1 #4      H2    50   49   50    0     107.382    111.433     -4.051      0.193      0.522
 H1   O1 #4      H5    50   49   50    0     107.382    111.433     -4.051      0.193      0.522
 H2   O1 #4      H5    50   49   50    0     111.133    111.433     -0.300      0.001      0.522

     TOTAL ANGLE STRAIN ENERGY =     0.9143


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      98.055     -5.923      0.018     -0.056      0.210
 H4   O2 #1      H3    31   70   31    0      98.055     -5.923      0.017     -0.052      0.210
 H1   O1 #4      H2    50   49   50    0     107.382     -4.051      0.024     -0.018      0.072
 H2   O1 #4      H1    50   49   50    0     107.382     -4.051     -0.004      0.003      0.072
 H1   O1 #4      H5    50   49   50    0     107.382     -4.051      0.024     -0.018      0.072
 H5   O1 #4      H1    50   49   50    0     107.382     -4.051     -0.004      0.003      0.072
 H2   O1 #4      H5    50   49   50    0     111.133     -0.300     -0.004      0.000      0.072
 H5   O1 #4      H2    50   49   50    0     111.133     -0.300     -0.004      0.000      0.072

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1376


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 H1   O1   H2   H5 #7         50 49 50 50       -56.082       0.000      0.000
 H1   O1   H5   H2 #6         50 49 50 50        56.082       0.000      0.000
 H2   O1   H5   H1 #5         50 49 50 50       -58.108       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -29.677     8.934    12.955    -4.021   -38.610     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      O2 #1       2.491    5.541    7.947   -2.406   78.899  3.826  0.076 
 O1 #4      H3 #2       3.185   -0.035    0.047   -0.082  -30.978  3.252  0.036 
 O1 #4      H4 #3       3.261   -0.036    0.035   -0.070  -30.273  3.252  0.036 
 H1 #5      O2 #1       1.482    3.454    4.633   -1.179 -105.754  2.548  0.018 
 H1 #5      H3 #2       2.189    0.051    0.187   -0.137   36.181  2.614  0.022 
 H1 #5      H4 #3       2.313    0.003    0.099   -0.096   34.287  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: KPW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   4
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM K1 #4      (number    4) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    K1 #4        94
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    K1 #4       K+  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    K1 #4      1.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    K1 #4      1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.26556
 
 Bond Stretching          0.14286
 Angle Bending            0.31748
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.05530
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        6.33640
     vdW Attraction      -2.17569
     Net vdW              4.16071
 Electrostatic          -22.83130
 
     RMS gradient =  2.41E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.980    0.969    0.011     0.071     7.880
 O2 #1      H4 #3         70   31     0      0.980    0.969    0.011     0.071     7.880

      TOTAL BOND STRAIN ENERGY =     0.1429


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      99.360    103.978     -4.618      0.317      0.658

     TOTAL ANGLE STRAIN ENERGY =     0.3175


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      99.360     -4.618      0.011     -0.028      0.210
 H4   O2 #1      H3    31   70   31    0      99.360     -4.618      0.011     -0.028      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0553


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.671     4.161     6.336    -2.176   -22.831     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 K1 #4      O2 #1       2.611    4.235    6.269   -2.034 -107.306  3.888  0.078 
 K1 #4      H3 #2       3.331   -0.037    0.034   -0.071   42.237  3.307  0.037 
 K1 #4      H4 #3       3.331   -0.037    0.034   -0.071   42.238  3.307  0.037 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: LIPW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   4
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM LI1 #4     (number    4) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    LI1 #4       92
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    LI1 #4      LI+ 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    LI1 #4     1.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    LI1 #4     1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -32.35420
 
 Bond Stretching          0.41765
 Angle Bending            0.68391
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.13893
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       14.08427
     vdW Attraction      -3.47314
     Net vdW             10.61113
 Electrostatic          -43.92795
 
     RMS gradient =  2.46E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.989    0.969    0.020     0.209     7.880
 O2 #1      H4 #3         70   31     0      0.989    0.969    0.020     0.209     7.880

      TOTAL BOND STRAIN ENERGY =     0.4176


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      97.249    103.978     -6.729      0.684      0.658

     TOTAL ANGLE STRAIN ENERGY =     0.6839


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      97.249     -6.729      0.020     -0.069      0.210
 H4   O2 #1      H3    31   70   31    0      97.249     -6.729      0.020     -0.069      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1389


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -33.317    10.611    14.084    -3.473   -43.928     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 LI1 #4     O2 #1       1.827   10.676   14.030   -3.354 -152.141  3.367  0.034 
 LI1 #4     H3 #2       2.589   -0.032    0.027   -0.060   54.107  2.552  0.033 
 LI1 #4     H4 #3       2.589   -0.032    0.027   -0.060   54.106  2.552  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: MG2PW3

    4 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   6
 DOMAIN  3 contains atoms   7 to   9
 DOMAIN  4 contains atoms  10 to  10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM MG1 #10    (number   10) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O3 #4        70
 H6 #5        31    H5 #6        31    O4 #7        70    H8 #8        31
 H7 #9        31    MG1 #10      99
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O3 #4       OH2 
 H6 #5       HOH    H5 #6       HOH    O4 #7       OH2    H8 #8       HOH 
 H7 #9       HOH    MG1 #10     MG+2
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O3 #4     -0.860
 H6 #5      0.430    H5 #6      0.430    O4 #7     -0.860    H8 #8      0.430
 H7 #9      0.430    MG1 #10    2.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O3 #4      0.000
 H6 #5      0.000    H5 #6      0.000    O4 #7      0.000    H8 #8      0.000
 H7 #9      0.000    MG1 #10    2.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -177.29756
 
 Bond Stretching          3.67660
 Angle Bending            5.18959
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.13733
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       74.50074
     vdW Attraction     -19.23193
     Net vdW             55.26881
 Electrostatic         -240.29523
 
     RMS gradient =  1.85E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      1.003    0.969    0.034     0.613     7.880
 O2 #1      H4 #3         70   31     0      1.003    0.969    0.034     0.613     7.880
 O3 #4      H6 #5         70   31     0      1.003    0.969    0.034     0.613     7.880
 O3 #4      H5 #6         70   31     0      1.003    0.969    0.034     0.613     7.880
 O4 #7      H8 #8         70   31     0      1.003    0.969    0.034     0.613     7.880
 O4 #7      H7 #9         70   31     0      1.003    0.969    0.034     0.613     7.880

      TOTAL BOND STRAIN ENERGY =     3.6766


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      93.410    103.978    -10.568      1.730      0.658
 H6   O3 #4      H5    31   70   31    0      93.410    103.978    -10.568      1.730      0.658
 H8   O4 #7      H7    31   70   31    0      93.410    103.978    -10.568      1.730      0.658

     TOTAL ANGLE STRAIN ENERGY =     5.1896


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      93.410    -10.568      0.034     -0.190      0.210
 H4   O2 #1      H3    31   70   31    0      93.410    -10.568      0.034     -0.190      0.210
 H6   O3 #4      H5    31   70   31    0      93.410    -10.568      0.034     -0.190      0.210
 H5   O3 #4      H6    31   70   31    0      93.410    -10.568      0.034     -0.190      0.210
 H8   O4 #7      H7    31   70   31    0      93.410    -10.568      0.034     -0.190      0.210
 H7   O4 #7      H8    31   70   31    0      93.410    -10.568      0.034     -0.190      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1373


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -185.026    55.269    74.501   -19.232  -240.295     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O2 #1       3.296    0.028    0.386   -0.358   73.412  3.757  0.076 
 O4 #7      O2 #1       3.296    0.028    0.386   -0.358   73.412  3.757  0.076 
 O4 #7      O3 #4       3.296    0.028    0.386   -0.358   73.412  3.757  0.076 
 MG1 #10    O2 #1       1.903   18.472   24.295   -5.823 -292.504  3.493  0.060 
 MG1 #10    H3 #2       2.691   -0.032    0.076   -0.108  104.175  2.845  0.038 
 MG1 #10    H4 #3       2.691   -0.032    0.076   -0.108  104.175  2.845  0.038 
 MG1 #10    O3 #4       1.903   18.473   24.296   -5.823 -292.505  3.493  0.060 
 MG1 #10    H6 #5       2.691   -0.032    0.076   -0.108  104.175  2.845  0.038 
 MG1 #10    H5 #6       2.691   -0.032    0.076   -0.108  104.175  2.845  0.038 
 MG1 #10    O4 #7       1.903   18.473   24.296   -5.823 -292.505  3.493  0.060 
 MG1 #10    H8 #8       2.691   -0.032    0.076   -0.108  104.175  2.845  0.038 
 MG1 #10    H7 #9       2.691   -0.032    0.076   -0.108  104.175  2.845  0.038 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: NAPW

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   4
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM NA1 #4     (number    4) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    NA1 #4       93
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    NA1 #4      NA+ 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    NA1 #4     1.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    NA1 #4     1.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -24.09511
 
 Bond Stretching          0.23881
 Angle Bending            0.46420
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.08647
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        9.00911
     vdW Attraction      -2.66512
     Net vdW              6.34399
 Electrostatic          -31.05563
 
     RMS gradient =  2.53E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      0.984    0.969    0.015     0.119     7.880
 O2 #1      H4 #3         70   31     0      0.984    0.969    0.015     0.119     7.880

      TOTAL BOND STRAIN ENERGY =     0.2388


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      98.412    103.978     -5.566      0.464      0.658

     TOTAL ANGLE STRAIN ENERGY =     0.4642


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      98.412     -5.566      0.015     -0.043      0.210
 H4   O2 #1      H3    31   70   31    0      98.412     -5.566      0.015     -0.043      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0865


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -24.712     6.344     9.009    -2.665   -31.056     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 NA1 #4     O2 #1       2.212    6.418    8.950   -2.532 -126.229  3.524  0.064 
 NA1 #4     H3 #2       2.951   -0.037    0.030   -0.066   47.587  2.897  0.037 
 NA1 #4     H4 #3       2.951   -0.037    0.030   -0.066   47.587  2.897  0.037 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: OHMW1

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   5
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 NO CHARGE INCREMENT CAN BE FOUND FOR THE BOND BETWEEN ATOMS O1 #4      AND H1 #5     
 (NOTE: THESE ATOMS WERE ASSIGNED MMFF ATOM TYPES OF  35 AND  21, RESPECTIVELY)

 PARTIAL BCIs WILL BE USED TO ASSIGN A CHARGE OF  0.61 ELECTRONS TO ATOM 
H1 #5      AND A CHARGE OF THE SAME MAGNITUDE BUT OPPOSITE SIGN TO ATOM O1 #4     

 Empirical rule (pbci) charges:    0   4    5
 Empirical rule bond parameters:   0   4    5

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O1 #4        35
 H1 #5        21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O1 #4       OM  
 H1 #5       HOM 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O1 #4     -1.113
 H1 #5      0.113
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O1 #4     -1.000
 H1 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -21.72690
 
 Bond Stretching          0.76454
 Angle Bending            2.80325
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.31092
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        9.89636
     vdW Attraction      -3.03255
     Net vdW              6.86381
 Electrostatic          -31.84758
 
     RMS gradient =  2.40E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      1.006    0.969    0.037     0.739     7.880
 O2 #1      H4 #3         70   31     0      0.976    0.969    0.007     0.025     7.880
 O1 #4      H1 #5         35   21     0      0.979    0.978    0.001     0.000     7.510

      TOTAL BOND STRAIN ENERGY =     0.7645


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      90.644    103.978    -13.334      2.803      0.658

     TOTAL ANGLE STRAIN ENERGY =     2.8033


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      90.644    -13.334      0.037     -0.263      0.210
 H4   O2 #1      H3    31   70   31    0      90.644    -13.334      0.007     -0.047      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3109


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -24.984     6.864     9.896    -3.033   -31.848     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      O2 #1       2.635    5.415    7.722   -2.308  118.366  4.074  0.070 
 O1 #4      H3 #2       1.761    1.474    2.075   -0.601  -87.760  2.768  0.016 
 O1 #4      H4 #3       2.425    0.006    0.084   -0.078  -64.203  2.768  0.016 
 H1 #5      H3 #2       2.706   -0.021    0.014   -0.034    5.855  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                                       9832116001

 
 
 New Structure Name/Conformational Index: ZN2PW3

    4 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to   3
 DOMAIN  2 contains atoms   4 to   6
 DOMAIN  3 contains atoms   7 to   9
 DOMAIN  4 contains atoms  10 to  10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 Warning: ATOM ZN1 #10    (number   10) is unattached
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1        70    H3 #2        31    H4 #3        31    O3 #4        70
 H6 #5        31    H5 #6        31    O4 #7        70    H8 #8        31
 H7 #9        31    ZN1 #10      95
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OH2    H3 #2       HOH    H4 #3       HOH    O3 #4       OH2 
 H6 #5       HOH    H5 #6       HOH    O4 #7       OH2    H8 #8       HOH 
 H7 #9       HOH    ZN1 #10     ZN+2
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.860    H3 #2      0.430    H4 #3      0.430    O3 #4     -0.860
 H6 #5      0.430    H5 #6      0.430    O4 #7     -0.860    H8 #8      0.430
 H7 #9      0.430    ZN1 #10    2.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    H3 #2      0.000    H4 #3      0.000    O3 #4      0.000
 H6 #5      0.000    H5 #6      0.000    O4 #7      0.000    H8 #8      0.000
 H7 #9      0.000    ZN1 #10    2.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -158.88980
 
 Bond Stretching          3.04559
 Angle Bending            4.62745
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.97625
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       64.06240
     vdW Attraction     -17.30057
     Net vdW             46.76182
 Electrostatic         -212.34842
 
     RMS gradient =  1.68E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O2 #1      H3 #2         70   31     0      1.000    0.969    0.031     0.508     7.880
 O2 #1      H4 #3         70   31     0      1.000    0.969    0.031     0.508     7.880
 O3 #4      H6 #5         70   31     0      1.000    0.969    0.031     0.507     7.880
 O3 #4      H5 #6         70   31     0      1.000    0.969    0.031     0.508     7.880
 O4 #7      H8 #8         70   31     0      1.000    0.969    0.031     0.508     7.880
 O4 #7      H7 #9         70   31     0      1.000    0.969    0.031     0.508     7.880

      TOTAL BOND STRAIN ENERGY =     3.0456


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      93.980    103.978     -9.998      1.543      0.658
 H6   O3 #4      H5    31   70   31    0      93.981    103.978     -9.997      1.542      0.658
 H8   O4 #7      H7    31   70   31    0      93.980    103.978     -9.998      1.543      0.658

     TOTAL ANGLE STRAIN ENERGY =     4.6275


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 H3   O2 #1      H4    31   70   31    0      93.980     -9.998      0.031     -0.163      0.210
 H4   O2 #1      H3    31   70   31    0      93.980     -9.998      0.031     -0.163      0.210
 H6   O3 #4      H5    31   70   31    0      93.981     -9.997      0.031     -0.163      0.210
 H5   O3 #4      H6    31   70   31    0      93.981     -9.997      0.031     -0.163      0.210
 H8   O4 #7      H7    31   70   31    0      93.980     -9.998      0.031     -0.163      0.210
 H7   O4 #7      H8    31   70   31    0      93.980     -9.998      0.031     -0.163      0.210

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9762


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -165.587    46.762    64.062   -17.301  -212.348     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O2 #1       3.535   -0.063    0.164   -0.227   68.510  3.757  0.076 
 O4 #7      O2 #1       3.535   -0.063    0.164   -0.227   68.510  3.757  0.076 
 O4 #7      O3 #4       3.535   -0.063    0.164   -0.227   68.510  3.757  0.076 
 ZN1 #10    O2 #1       2.041   15.744   21.045   -5.301 -273.171  3.543  0.078 
 ZN1 #10    H3 #2       2.819   -0.043    0.072   -0.115   99.529  2.926  0.045 
 ZN1 #10    H4 #3       2.819   -0.043    0.072   -0.115   99.529  2.926  0.045 
 ZN1 #10    O3 #4       2.041   15.744   21.045   -5.301 -273.170  3.543  0.078 
 ZN1 #10    H6 #5       2.819   -0.043    0.072   -0.115   99.529  2.926  0.045 
 ZN1 #10    H5 #6       2.819   -0.043    0.072   -0.115   99.529  2.926  0.045 
 ZN1 #10    O4 #7       2.041   15.744   21.046   -5.301 -273.172  3.543  0.078 
 ZN1 #10    H8 #8       2.819   -0.043    0.072   -0.115   99.529  2.926  0.045 
 ZN1 #10    H7 #9       2.819   -0.043    0.072   -0.115   99.529  2.926  0.045 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_01

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 Empirical rule angle parameters:     0   2    1    5
 Empirical rule angle parameters:     0   1    2    9
 Empirical rule torsion parameters:   5   4    2    1    5

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    N2 #2         8    N4 #3         8    C3 #4         1
 C5 #5         1    C8 #6         1    H3 #7         5    H4 #8         5
 H8 #9        23    H9 #10       23    H1 #11        5    H2 #12        5
 H5 #13        5    H6 #14        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      N2 #2       NR     N4 #3       NR     C3 #4       CR  
 C5 #5       CR     C8 #6       CR     H3 #7       HC     H4 #8       HC  
 H8 #9       HNR    H9 #10      HNR    H1 #11      HC     H2 #12      HC  
 H5 #13      HC     H6 #14      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.213    N2 #2     -0.647    N4 #3     -0.900    C3 #4      0.540
 C5 #5      0.500    C8 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H8 #9      0.360    H9 #10     0.360    H1 #11     0.000    H2 #12     0.000
 H5 #13     0.000    H6 #14     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N2 #2      0.000    N4 #3      0.000    C3 #4      0.000
 C5 #5      0.000    C8 #6      0.000    H3 #7      0.000    H4 #8      0.000
 H8 #9      0.000    H9 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H5 #13     0.000    H6 #14     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -21.51511
 
 Bond Stretching          0.55500
 Angle Bending            4.73507
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.82635
 Bond Torsion
     Rotatable Bonds     -3.86594
     Ring Bonds           1.45135
     Total Torsion       -2.41459
 Nonbonded
     vdW Repulsion        8.56257
     vdW Attraction      -5.52943
     Net vdW              3.03314
 Electrostatic          -26.59738
 
     RMS gradient =  1.65E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      N2 #2         15    8     0      1.677    1.652    0.025     0.173     4.060
 S1 #1      C5 #5         15    1     0      1.835    1.805    0.030     0.175     2.893
 N2 #2      C3 #4          8    1     0      1.458    1.451    0.007     0.019     5.084
 N2 #2      H8 #9          8   23     0      1.020    1.019    0.001     0.000     6.490
 N4 #3      C3 #4          8    1     0      1.457    1.451    0.006     0.011     5.084
 N4 #3      C5 #5          8    1     0      1.469    1.451    0.018     0.119     5.084
 N4 #3      H9 #10         8   23     0      1.016    1.019   -0.003     0.005     6.490
 C3 #4      H3 #7          1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #4      H6 #14         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #5      C8 #6          1    1     0      1.519    1.508    0.011     0.035     4.258
 C5 #5      H4 #8          1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #6      H1 #11         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #6      H2 #12         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #6      H5 #13         1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     0.5550


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      C5     8   15    1    0      91.734     97.900     -6.166      1.268      1.458
 S1   N2 #2      C3    15    8    1    0     111.835    118.283     -6.448      1.033      1.085
 S1   N2 #2      H8    15    8   23    0     107.799    110.400     -2.601      0.110      0.730
 C3   N2 #2      H8     1    8   23    0     106.163    109.062     -2.899      0.143      0.763
 C3   N4 #3      C5     1    8    1    0     107.026    107.018      0.008      0.000      1.090
 C3   N4 #3      H9     1    8   23    0     109.901    109.062      0.839      0.012      0.763
 C5   N4 #3      H9     1    8   23    0     109.694    109.062      0.632      0.007      0.763
 N2   C3 #4      N4     8    1    8    0     106.071    110.856     -4.785      0.624      1.203
 N2   C3 #4      H3     8    1    5    0     111.012    110.297      0.715      0.007      0.653
 N2   C3 #4      H6     8    1    5    0     110.246    110.297     -0.051      0.000      0.653
 N4   C3 #4      H3     8    1    5    0     110.936    110.297      0.639      0.006      0.653
 N4   C3 #4      H6     8    1    5    0     110.789    110.297      0.492      0.003      0.653
 H3   C3 #4      H6     5    1    5    0     107.815    108.836     -1.021      0.012      0.516
 S1   C5 #5      N4    15    1    8    0     105.962    112.356     -6.394      1.048      1.120
 S1   C5 #5      C8    15    1    1    0     111.230    107.397      3.833      0.233      0.743
 S1   C5 #5      H4    15    1    5    0     108.062    109.609     -1.547      0.031      0.576
 N4   C5 #5      C8     8    1    1    0     110.849    108.290      2.559      0.110      0.777
 N4   C5 #5      H4     8    1    5    0     110.142    110.297     -0.155      0.000      0.653
 C8   C5 #5      H4     1    1    5    0     110.468    110.549     -0.081      0.000      0.636
 C5   C8 #6      H1     1    1    5    0     111.069    110.549      0.520      0.004      0.636
 C5   C8 #6      H2     1    1    5    0     110.551    110.549      0.002      0.000      0.636
 C5   C8 #6      H5     1    1    5    0     112.076    110.549      1.527      0.032      0.636
 H1   C8 #6      H2     5    1    5    0     107.371    108.836     -1.465      0.025      0.516
 H1   C8 #6      H5     5    1    5    0     108.074    108.836     -0.762      0.007      0.516
 H2   C8 #6      H5     5    1    5    0     107.507    108.836     -1.329      0.020      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.7351


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      C5     8   15    1    0      91.734     -6.166      0.025     -0.116      0.300
 C5   S1 #1      N2     1   15    8    0      91.734     -6.166      0.030     -0.139      0.300
 S1   N2 #2      C3    15    8    1    0     111.835     -6.448      0.025     -0.202      0.500
 C3   N2 #2      S1     1    8   15    0     111.835     -6.448      0.007     -0.035      0.300
 S1   N2 #2      H8    15    8   23    0     107.799     -2.601      0.025     -0.057      0.350
 H8   N2 #2      S1    23    8   15    0     107.799     -2.601      0.001      0.000      0.050
 C3   N2 #2      H8     1    8   23    0     106.163     -2.899      0.007     -0.016      0.309
 H8   N2 #2      C3    23    8    1    0     106.163     -2.899      0.001     -0.001      0.135
 C3   N4 #3      C5     1    8    1    0     107.026      0.008      0.006      0.000      0.312
 C5   N4 #3      C3     1    8    1    0     107.026      0.008      0.018      0.000      0.312
 C3   N4 #3      H9     1    8   23    0     109.901      0.839      0.006      0.004      0.309
 H9   N4 #3      C3    23    8    1    0     109.901      0.839     -0.003     -0.001      0.135
 C5   N4 #3      H9     1    8   23    0     109.694      0.632      0.018      0.009      0.309
 H9   N4 #3      C5    23    8    1    0     109.694      0.632     -0.003     -0.001      0.135
 N2   C3 #4      N4     8    1    8    0     106.071     -4.785      0.007     -0.026      0.300
 N4   C3 #4      N2     8    1    8    0     106.071     -4.785      0.006     -0.020      0.300
 N2   C3 #4      H3     8    1    5    0     111.012      0.715      0.007      0.005      0.358
 H3   C3 #4      N2     5    1    8    0     111.012      0.715      0.001      0.000      0.027
 N2   C3 #4      H6     8    1    5    0     110.246     -0.051      0.007      0.000      0.358
 H6   C3 #4      N2     5    1    8    0     110.246     -0.051      0.004      0.000      0.027
 N4   C3 #4      H3     8    1    5    0     110.936      0.639      0.006      0.003      0.358
 H3   C3 #4      N4     5    1    8    0     110.936      0.639      0.001      0.000      0.027
 N4   C3 #4      H6     8    1    5    0     110.789      0.492      0.006      0.002      0.358
 H6   C3 #4      N4     5    1    8    0     110.789      0.492      0.004      0.000      0.027
 H3   C3 #4      H6     5    1    5    0     107.815     -1.021      0.001      0.000      0.115
 H6   C3 #4      H3     5    1    5    0     107.815     -1.021      0.004     -0.001      0.115
 S1   C5 #5      N4    15    1    8    0     105.962     -6.394      0.030     -0.240      0.500
 N4   C5 #5      S1     8    1   15    0     105.962     -6.394      0.018     -0.089      0.300
 S1   C5 #5      C8    15    1    1    0     111.230      3.833      0.030      0.062      0.217
 C8   C5 #5      S1     1    1   15    0     111.230      3.833      0.011      0.014      0.139
 S1   C5 #5      H4    15    1    5    0     108.062     -1.547      0.030     -0.030      0.255
 H4   C5 #5      S1     5    1   15    0     108.062     -1.547      0.003      0.000      0.018
 N4   C5 #5      C8     8    1    1    0     110.849      2.559      0.018      0.033      0.282
 C8   C5 #5      N4     1    1    8    0     110.849      2.559      0.011      0.009      0.136
 N4   C5 #5      H4     8    1    5    0     110.142     -0.155      0.018     -0.003      0.358
 H4   C5 #5      N4     5    1    8    0     110.142     -0.155      0.003      0.000      0.027
 C8   C5 #5      H4     1    1    5    0     110.468     -0.081      0.011      0.000      0.227
 H4   C5 #5      C8     5    1    1    0     110.468     -0.081      0.003      0.000      0.070
 C5   C8 #6      H1     1    1    5    0     111.069      0.520      0.011      0.003      0.227
 H1   C8 #6      C5     5    1    1    0     111.069      0.520      0.003      0.000      0.070
 C5   C8 #6      H2     1    1    5    0     110.551      0.002      0.011      0.000      0.227
 H2   C8 #6      C5     5    1    1    0     110.551      0.002      0.003      0.000      0.070
 C5   C8 #6      H5     1    1    5    0     112.076      1.527      0.011      0.009      0.227
 H5   C8 #6      C5     5    1    1    0     112.076      1.527      0.003      0.001      0.070
 H1   C8 #6      H2     5    1    5    0     107.371     -1.465      0.003     -0.001      0.115
 H2   C8 #6      H1     5    1    5    0     107.371     -1.465      0.003     -0.001      0.115
 H1   C8 #6      H5     5    1    5    0     108.074     -0.762      0.003     -0.001      0.115
 H5   C8 #6      H1     5    1    5    0     108.074     -0.762      0.003     -0.001      0.115
 H2   C8 #6      H5     5    1    5    0     107.507     -1.329      0.003     -0.001      0.115
 H5   C8 #6      H2     5    1    5    0     107.507     -1.329      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8263


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S1   N2   C3   H8 #9         15  8  1 23        58.575       0.000      0.000
 S1   N2   H8   C3 #4         15  8 23  1       -56.297       0.000      0.000
 C3   N2   H8   S1 #1          1  8 23 15        55.559       0.000      0.000
 C3   N4   C5   H9 #10         1  8  1 23       -55.279       0.000      0.000
 C3   N4   H9   C5 #5          1  8 23  1        56.702       0.000      0.000
 C5   N4   H9   C3 #4          1  8 23  1       -56.588       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N2 #2      C3 #4      N4       15   8   1   8     5     -35.463     0.107   0.000   0.000   0.297
 S1   N2 #2      C3 #4      H3       15   8   1   5     0    -156.061     0.123   0.000  -0.300   0.500
 S1   N2 #2      C3 #4      H6       15   8   1   5     0      84.533    -0.118   0.000  -0.300   0.500
 S1   C5 #5      N4 #3      C3       15   1   8   1     5     -34.356     0.115   0.000   0.000   0.297
 S1   C5 #5      N4 #3      H9       15   1   8  23     0    -153.547     0.144   0.000  -0.300   0.500
 S1   C5 #5      C8 #6      H1       15   1   1   5     0      61.462     0.347   1.142  -0.644   0.367
 S1   C5 #5      C8 #6      H2       15   1   1   5     0    -179.451     0.000   1.142  -0.644   0.367
 S1   C5 #5      C8 #6      H5       15   1   1   5     0     -59.536     0.382   1.142  -0.644   0.367
 N2   S1 #1      C5 #5      N4        8  15   1   8     5      12.463     0.301   0.000   0.000   0.336
 N2   S1 #1      C5 #5      C8        8  15   1   1     0     133.010     0.355   0.000   0.000   0.400
 N2   S1 #1      C5 #5      H4        8  15   1   5     0    -105.571     0.346   0.000   0.000   0.400
 N2   C3 #4      N4 #3      C5        8   1   8   1     5      44.289     0.047   0.000   0.000   0.297
 N2   C3 #4      N4 #3      H9        8   1   8  23     0     163.346     0.065   0.000  -0.300   0.500
 N4   C3 #4      N2 #2      H8        8   1   8  23     0      81.858    -0.147   0.000  -0.300   0.500
 N4   C5 #5      C8 #6      H1        8   1   1   5     0     179.085     0.000  -0.744  -1.235   0.337
 N4   C5 #5      C8 #6      H2        8   1   1   5     0     -61.828    -1.507  -0.744  -1.235   0.337
 N4   C5 #5      C8 #6      H5        8   1   1   5     0      58.087    -1.458  -0.744  -1.235   0.337
 C3   N2 #2      S1 #1      C5        1   8  15   1     5      13.057     0.377   0.000   0.000   0.424
 C3   N4 #3      C5 #5      C8        1   8   1   1     0    -155.150     0.218  -0.439   0.786   0.272
 C3   N4 #3      C5 #5      H4        1   8   1   5     0      82.286     0.015   0.393  -0.385   0.562
 C5   S1 #1      N2 #2      H8        1  15   8  23     0    -103.277     0.348   0.000   0.000   0.424
 C5   N4 #3      C3 #4      H3        1   8   1   5     0     164.936     0.064   0.393  -0.385   0.562
 C5   N4 #3      C3 #4      H6        1   8   1   5     0     -75.352    -0.028   0.393  -0.385   0.562
 C8   C5 #5      N4 #3      H9        1   1   8  23     0      85.658     0.199  -0.428   0.323   0.280
 H3   C3 #4      N2 #2      H8        5   1   8  23     0     -38.739    -0.208  -0.152  -0.440   0.357
 H3   C3 #4      N4 #3      H9        5   1   8  23     0     -76.007    -0.450  -0.152  -0.440   0.357
 H4   C5 #5      N4 #3      H9        5   1   8  23     0     -36.906    -0.180  -0.152  -0.440   0.357
 H4   C5 #5      C8 #6      H1        5   1   1   5     0     -58.540    -0.792   0.284  -1.386   0.314
 H4   C5 #5      C8 #6      H2        5   1   1   5     0      60.546    -0.839   0.284  -1.386   0.314
 H4   C5 #5      C8 #6      H5        5   1   1   5     0    -179.539     0.000   0.284  -1.386   0.314
 H8   N2 #2      C3 #4      H6       23   8   1   5     0    -158.145     0.038  -0.152  -0.440   0.357
 H9   N4 #3      C3 #4      H6       23   8   1   5     0      43.705    -0.280  -0.152  -0.440   0.357

   TOTAL TORSION STRAIN ENERGY =    -2.4146


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -27.430     3.033     8.563    -5.529   -26.597    -3.866

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C8 #6      N2 #2       3.739   -0.056    0.155   -0.211    0.000  3.984  0.070 
 C8 #6      C3 #4       3.671   -0.050    0.164   -0.214    0.000  3.938  0.068 
 H3 #7      S1 #1       3.535   -0.011    0.166   -0.177    0.000  3.929  0.044 
 H3 #7      C5 #5       3.314   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H4 #8      N2 #2       3.128    0.039    0.195   -0.156    0.000  3.667  0.028 
 H4 #8      C3 #4       2.789    0.276    0.569   -0.293    0.000  3.599  0.028 
 H8 #9      N4 #3       2.671   -0.017    0.016   -0.033  -29.659  2.657  0.017 
 H8 #9      C5 #5       3.050   -0.024    0.081   -0.105   14.461  3.276  0.033 
 H8 #9      H3 #7       2.236    0.124    0.302   -0.179    0.000  2.792  0.021 
 H9 #10     C8 #6       2.873    0.012    0.167   -0.155    0.000  3.276  0.033 
 H9 #10     H3 #7       2.509   -0.005    0.080   -0.085    0.000  2.792  0.021 
 H9 #10     H4 #8       2.279    0.087    0.245   -0.158    0.000  2.792  0.021 
 H1 #11     S1 #1       2.990    0.569    1.091   -0.522    0.000  3.929  0.044 
 H1 #11     N4 #3       3.416   -0.020    0.068   -0.088    0.000  3.667  0.028 
 H1 #11     H4 #8       2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H2 #12     S1 #1       3.753   -0.041    0.080   -0.120    0.000  3.929  0.044 
 H2 #12     N4 #3       2.738    0.458    0.826   -0.368    0.000  3.667  0.028 
 H2 #12     H4 #8       2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H2 #12     H9 #10      2.771   -0.021    0.023   -0.044    0.000  2.792  0.021 
 H5 #13     S1 #1       2.988    0.574    1.098   -0.524    0.000  3.929  0.044 
 H5 #13     N2 #2       3.788   -0.027    0.018   -0.045    0.000  3.667  0.028 
 H5 #13     N4 #3       2.732    0.471    0.844   -0.373    0.000  3.667  0.028 
 H5 #13     C3 #4       3.877   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H5 #13     H4 #8       3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H6 #14     S1 #1       3.039    0.452    0.922   -0.470    0.000  3.929  0.044 
 H6 #14     C5 #5       2.735    0.367    0.700   -0.333    0.000  3.599  0.028 
 H6 #14     H4 #8       2.734   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H6 #14     H8 #9       2.897   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H6 #14     H9 #10      2.313    0.064    0.207   -0.143    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_02

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           4
       PI PAIR ON O OR S           5
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 
 Empirical rule angle parameters:     0   3    4    5
 Empirical rule torsion parameters:   5   1    5    4    3

OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C14 #1        1    C15 #2        1    N3 #3         8    N4 #4         8
 S1 #5        15    H23 #6       23    H24 #7       23    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C14 #1      CR     C15 #2      CR     N3 #3       NR     N4 #4       NR  
 S1 #5       S      H23 #6      HNR    H24 #7      HNR    H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C14 #1     0.230    C15 #2     0.270    N3 #3     -0.630    N4 #4     -0.377
 S1 #5     -0.213    H23 #6     0.360    H24 #7     0.360    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C14 #1     0.000    C15 #2     0.000    N3 #3      0.000    N4 #4      0.000
 S1 #5      0.000    H23 #6     0.000    H24 #7     0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     29.79957
 
 Bond Stretching          0.30146
 Angle Bending            1.31094
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.04342
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.86876
     Total Torsion       -0.86876
 Nonbonded
     vdW Repulsion        4.46789
     vdW Attraction      -2.98622
     Net vdW              1.48167
 Electrostatic           27.61768
 
     RMS gradient =  1.37E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C14 #1     C15 #2         1    1     0      1.518    1.508    0.010     0.033     4.258
 C14 #1     S1 #5          1   15     0      1.814    1.805    0.009     0.017     2.893
 C14 #1     H1 #8          1    5     0      1.094    1.093    0.001     0.001     4.766
 C14 #1     H2 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #2     N3 #3          1    8     0      1.470    1.451    0.019     0.127     5.084
 C15 #2     H3 #10         1    5     0      1.098    1.093    0.005     0.009     4.766
 C15 #2     H4 #11         1    5     0      1.095    1.093    0.002     0.001     4.766
 N3 #3      N4 #4          8    8     0      1.440    1.420    0.020     0.090     3.264
 N3 #3      H23 #6         8   23     0      1.023    1.019    0.004     0.007     6.490
 N4 #4      S1 #5          8   15     0      1.655    1.652    0.003     0.002     4.060
 N4 #4      H24 #7         8   23     0      1.025    1.019    0.006     0.015     6.490

      TOTAL BOND STRAIN ENERGY =     0.3015


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C15  C14 #1     S1     1    1   15    0     102.778    107.397     -4.619      0.359      0.743
 C15  C14 #1     H1     1    1    5    0     111.523    110.549      0.974      0.013      0.636
 C15  C14 #1     H2     1    1    5    0     112.275    110.549      1.726      0.041      0.636
 S1   C14 #1     H1    15    1    5    0     108.896    109.609     -0.713      0.006      0.576
 S1   C14 #1     H2    15    1    5    0     111.448    109.609      1.839      0.042      0.576
 H1   C14 #1     H2     5    1    5    0     109.724    108.836      0.888      0.009      0.516
 C14  C15 #2     N3     1    1    8    0     106.817    108.290     -1.473      0.037      0.777
 C14  C15 #2     H3     1    1    5    0     110.998    110.549      0.449      0.003      0.636
 C14  C15 #2     H4     1    1    5    0     111.195    110.549      0.646      0.006      0.636
 N3   C15 #2     H3     8    1    5    0     109.989    110.297     -0.308      0.001      0.653
 N3   C15 #2     H4     8    1    5    0     110.892    110.297      0.595      0.005      0.653
 H3   C15 #2     H4     5    1    5    0     106.990    108.836     -1.846      0.039      0.516
 C15  N3 #3      N4     1    8    8    0     104.842    105.708     -0.866      0.022      1.347
 C15  N3 #3      H23    1    8   23    0     108.392    109.062     -0.670      0.008      0.763
 N4   N3 #3      H23    8    8   23    0     109.503    108.917      0.586      0.006      0.792
 N3   N4 #4      S1     8    8   15    0     108.679    110.400     -1.721      0.090      1.364
 N3   N4 #4      H24    8    8   23    0     112.936    108.917      4.019      0.273      0.792
 S1   N4 #4      H24   15    8   23    0     112.773    110.400      2.373      0.089      0.730
 C14  S1 #5      N4     1   15    8    0      95.062     97.900     -2.838      0.263      1.458

     TOTAL ANGLE STRAIN ENERGY =     1.3109


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C15  C14 #1     S1     1    1   15    0     102.778     -4.619      0.010     -0.017      0.139
 S1   C14 #1     C15   15    1    1    0     102.778     -4.619      0.009     -0.023      0.217
 C15  C14 #1     H1     1    1    5    0     111.523      0.974      0.010      0.006      0.227
 H1   C14 #1     C15    5    1    1    0     111.523      0.974      0.001      0.000      0.070
 C15  C14 #1     H2     1    1    5    0     112.275      1.726      0.010      0.010      0.227
 H2   C14 #1     C15    5    1    1    0     112.275      1.726      0.000      0.000      0.070
 S1   C14 #1     H1    15    1    5    0     108.896     -0.713      0.009     -0.004      0.255
 H1   C14 #1     S1     5    1   15    0     108.896     -0.713      0.001      0.000      0.018
 S1   C14 #1     H2    15    1    5    0     111.448      1.839      0.009      0.011      0.255
 H2   C14 #1     S1     5    1   15    0     111.448      1.839      0.000      0.000      0.018
 H1   C14 #1     H2     5    1    5    0     109.724      0.888      0.001      0.000      0.115
 H2   C14 #1     H1     5    1    5    0     109.724      0.888      0.000      0.000      0.115
 C14  C15 #2     N3     1    1    8    0     106.817     -1.473      0.010     -0.005      0.136
 N3   C15 #2     C14    8    1    1    0     106.817     -1.473      0.019     -0.020      0.282
 C14  C15 #2     H3     1    1    5    0     110.998      0.449      0.010      0.003      0.227
 H3   C15 #2     C14    5    1    1    0     110.998      0.449      0.005      0.000      0.070
 C14  C15 #2     H4     1    1    5    0     111.195      0.646      0.010      0.004      0.227
 H4   C15 #2     C14    5    1    1    0     111.195      0.646      0.002      0.000      0.070
 N3   C15 #2     H3     8    1    5    0     109.989     -0.308      0.019     -0.005      0.358
 H3   C15 #2     N3     5    1    8    0     109.989     -0.308      0.005      0.000      0.027
 N3   C15 #2     H4     8    1    5    0     110.892      0.595      0.019      0.010      0.358
 H4   C15 #2     N3     5    1    8    0     110.892      0.595      0.002      0.000      0.027
 H3   C15 #2     H4     5    1    5    0     106.990     -1.846      0.005     -0.003      0.115
 H4   C15 #2     H3     5    1    5    0     106.990     -1.846      0.002     -0.001      0.115
 C15  N3 #3      N4     1    8    8    0     104.842     -0.866      0.019     -0.012      0.300
 N4   N3 #3      C15    8    8    1    0     104.842     -0.866      0.020     -0.013      0.300
 C15  N3 #3      H23    1    8   23    0     108.392     -0.670      0.019     -0.010      0.309
 H23  N3 #3      C15   23    8    1    0     108.392     -0.670      0.004     -0.001      0.135
 N4   N3 #3      H23    8    8   23    0     109.503      0.586      0.020      0.009      0.300
 H23  N3 #3      N4    23    8    8    0     109.503      0.586      0.004      0.001      0.100
 N3   N4 #4      S1     8    8   15    0     108.679     -1.721      0.020     -0.026      0.300
 S1   N4 #4      N3    15    8    8    0     108.679     -1.721      0.003     -0.006      0.500
 N3   N4 #4      H24    8    8   23    0     112.936      4.019      0.020      0.061      0.300
 H24  N4 #4      N3    23    8    8    0     112.936      4.019      0.006      0.006      0.100
 S1   N4 #4      H24   15    8   23    0     112.773      2.373      0.003      0.006      0.350
 H24  N4 #4      S1    23    8   15    0     112.773      2.373      0.006      0.002      0.050
 C14  S1 #5      N4     1   15    8    0      95.062     -2.838      0.009     -0.019      0.300
 N4   S1 #5      C14    8   15    1    0      95.062     -2.838      0.003     -0.006      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0434


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C15  N3   N4   H23 #6         1  8  8 23       -57.824       0.000      0.000
 C15  N3   H23  N4 #4          1  8 23  8        59.566       0.000      0.000
 N4   N3   H23  C15 #2         8  8 23  1       -60.224       0.000      0.000
 N3   N4   S1   H24 #7         8  8 15 23       -48.224       0.000      0.000
 N3   N4   H24  S1 #5          8  8 23 15        50.096       0.000      0.000
 S1   N4   H24  N3 #3         15  8 23  8       -50.014       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C14  C15 #2     N3 #3      N4        1   1   8   8     5     -48.496     0.026   0.000   0.000   0.297
 C14  C15 #2     N3 #3      H23       1   1   8  23     0      68.381     0.000  -0.428   0.323   0.280
 C14  S1 #5      N4 #4      N3        1  15   8   8     5     -22.696     0.291   0.000   0.000   0.424
 C14  S1 #5      N4 #4      H24       1  15   8  23     0    -148.716     0.226   0.000   0.000   0.424
 C15  C14 #1     S1 #5      N4        1   1  15   8     5      -5.151     0.330   0.000   0.000   0.336
 C15  N3 #3      N4 #4      S1        1   8   8  15     5      44.680     0.057   0.000   0.000   0.375
 C15  N3 #3      N4 #4      H24       1   8   8  23     0     170.606     0.022   0.000   0.000   0.375
 N3   C15 #2     C14 #1     S1        8   1   1  15     5      30.937     0.688   0.200  -0.800   1.500
 N3   C15 #2     C14 #1     H1        8   1   1   5     0     -85.576    -1.499  -0.744  -1.235   0.337
 N3   C15 #2     C14 #1     H2        8   1   1   5     0     150.810    -0.180  -0.744  -1.235   0.337
 N4   N3 #3      C15 #2     H3        8   8   1   5     0      72.053    -0.223   0.000  -0.300   0.500
 N4   N3 #3      C15 #2     H4        8   8   1   5     0    -169.805     0.025   0.000  -0.300   0.500
 N4   S1 #5      C14 #1     H1        8  15   1   5     0     113.225     0.388   0.000   0.000   0.400
 N4   S1 #5      C14 #1     H2        8  15   1   5     0    -125.595     0.391   0.000   0.000   0.400
 S1   C14 #1     C15 #2     H3       15   1   1   5     0     -88.965     0.111   1.142  -0.644   0.367
 S1   C14 #1     C15 #2     H4       15   1   1   5     0     152.053     0.089   1.142  -0.644   0.367
 S1   N4 #4      N3 #3      H23      15   8   8  23     0     -71.432     0.033   0.000   0.000   0.375
 H23  N3 #3      C15 #2     H3       23   8   1   5     0    -171.070     0.008  -0.152  -0.440   0.357
 H23  N3 #3      C15 #2     H4       23   8   1   5     0     -52.927    -0.390  -0.152  -0.440   0.357
 H23  N3 #3      N4 #4      H24      23   8   8  23     0      54.494     0.008   0.000   0.000   0.375
 H1   C14 #1     C15 #2     H3        5   1   1   5     0     154.522    -0.122   0.284  -1.386   0.314
 H1   C14 #1     C15 #2     H4        5   1   1   5     0      35.540    -0.099   0.284  -1.386   0.314
 H2   C14 #1     C15 #2     H3        5   1   1   5     0      30.908     0.048   0.284  -1.386   0.314
 H2   C14 #1     C15 #2     H4        5   1   1   5     0     -88.074    -1.096   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.8688


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.099     1.482     4.468    -2.986    27.618     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H23 #6     C14 #1      2.645    0.167    0.432   -0.265    7.651  3.276  0.033 
 H23 #6     S1 #5       2.787   -0.030    0.031   -0.061   -6.732  2.793  0.030 
 H24 #7     C14 #1      3.459   -0.030    0.016   -0.046    5.876  3.276  0.033 
 H24 #7     C15 #2      3.235   -0.033    0.039   -0.072    7.369  3.276  0.033 
 H24 #7     H23 #6      2.349   -0.005    0.082   -0.086   13.453  2.614  0.022 
 H1 #8      N3 #3       2.880    0.223    0.489   -0.266    0.000  3.667  0.028 
 H1 #8      N4 #4       3.239    0.005    0.129   -0.124    0.000  3.667  0.028 
 H1 #8      H23 #6      2.727   -0.021    0.028   -0.049    0.000  2.792  0.021 
 H2 #9      N3 #3       3.324   -0.011    0.095   -0.105    0.000  3.667  0.028 
 H2 #9      N4 #4       3.357   -0.015    0.084   -0.099    0.000  3.667  0.028 
 H3 #10     N4 #4       2.649    0.686    1.140   -0.453    0.000  3.667  0.028 
 H3 #10     S1 #5       3.077    0.376    0.810   -0.435    0.000  3.929  0.044 
 H3 #10     H23 #6      2.947   -0.019    0.010   -0.030    0.000  2.792  0.021 
 H3 #10     H1 #8       3.053   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H3 #10     H2 #9       2.389    0.117    0.294   -0.177    0.000  2.970  0.022 
 H4 #11     N4 #4       3.280   -0.004    0.111   -0.115    0.000  3.667  0.028 
 H4 #11     S1 #5       3.567   -0.018    0.149   -0.167    0.000  3.929  0.044 
 H4 #11     H23 #6      2.358    0.040    0.167   -0.127    0.000  2.792  0.021 
 H4 #11     H1 #8       2.398    0.109    0.282   -0.173    0.000  2.970  0.022 
 H4 #11     H2 #9       2.724   -0.012    0.064   -0.076    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_03
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 NO CHARGE INCREMENT CAN BE FOUND FOR THE BOND BETWEEN ATOMS P1 #1      AND SI1 #2    
 (NOTE: THESE ATOMS WERE ASSIGNED MMFF ATOM TYPES OF  26 AND  19, RESPECTIVELY)

 PARTIAL BCIs WILL BE USED TO ASSIGN A CHARGE OF  0.24 ELECTRONS TO ATOM 
SI1 #2     AND A CHARGE OF THE SAME MAGNITUDE BUT OPPOSITE SIGN TO ATOM P1 #1     

 Empirical rule (pbci) charges:        0   1    2    
 Empirical rule torsion parameters:    0   6    1    2    3
 Empirical rule torsion parameters:    0   7    1    2    3
 Empirical rule bond parameters:       0   1    2
 Empirical rule angle parameters:      0   2    1    6
 Empirical rule angle parameters:      0   2    1    7
 Empirical rule angle parameters:      0   1    2    3

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    SI1 #2       19    C1 #3         1    C2 #4         1
 C3 #5         1    C4 #6         1    H2 #7        71    H1 #8         5
 H3 #9         5    H4 #10        5    H5 #11        5    H6 #12        5
 H7 #13        5    H8 #14        5    H9 #15        5    H10 #16       5
 H11 #17       5    H12 #18       5    H13 #19       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      SI1 #2      SI     C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C4 #6       CR     H2 #7       HP     H1 #8       HC  
 H3 #9       HC     H4 #10      HC     H5 #11      HC     H6 #12      HC  
 H7 #13      HC     H8 #14      HC     H9 #15      HC     H10 #16     HC  
 H11 #17     HC     H12 #18     HC     H13 #19     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.499    SI1 #2     0.478    C1 #3     -0.081    C2 #4     -0.081
 C3 #5     -0.081    C4 #6      0.167    H2 #7      0.096    H1 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 H7 #13     0.000    H8 #14     0.000    H9 #15     0.000    H10 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H13 #19    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    SI1 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    H2 #7      0.000    H1 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000    H6 #12     0.000
 H7 #13     0.000    H8 #14     0.000    H9 #15     0.000    H10 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H13 #19    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.93518
 
 Bond Stretching          0.53780
 Angle Bending            1.07289
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.82693
 Bond Torsion
     Rotatable Bonds      0.35755
     Ring Bonds           0.00000
     Total Torsion        0.35755
 Nonbonded
     vdW Repulsion        5.73411
     vdW Attraction      -5.76714
     Net vdW             -0.03302
 Electrostatic           -4.04346
 
     RMS gradient =  1.64E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      SI1 #2        26   19     0      2.243    2.224    0.019     0.039     1.609
 P1 #1      C4 #6         26    1     0      1.833    1.830    0.003     0.001     2.790
 P1 #1      H2 #7         26   71     0      1.415    1.415    0.000     0.000     2.959
 SI1 #2     C1 #3         19    1     0      1.861    1.830    0.031     0.185     2.866
 SI1 #2     C2 #4         19    1     0      1.858    1.830    0.028     0.152     2.866
 SI1 #2     C3 #5         19    1     0      1.858    1.830    0.028     0.153     2.866
 C1 #3      H1 #8          1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H3 #9          1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H4 #10         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #4      H5 #11         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H6 #12         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #4      H7 #13         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H8 #14         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H9 #15         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H10 #16        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #6      H11 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      H12 #18        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #6      H13 #19        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.5378


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 SI1  P1 #1      C4    19   26    1    0     101.306     98.100      3.206      0.199      0.905
 SI1  P1 #1      H2    19   26   71    0      98.578     98.100      0.478      0.003      0.520
 C4   P1 #1      H2     1   26   71    0      98.090     97.353      0.737      0.008      0.672
 P1   SI1 #2     C1    26   19    1    0     107.084    108.700     -1.616      0.032      0.559
 P1   SI1 #2     C2    26   19    1    0     108.661    108.700     -0.039      0.000      0.559
 P1   SI1 #2     C3    26   19    1    0     107.973    108.700     -0.727      0.007      0.559
 C1   SI1 #2     C2     1   19    1    0     110.705    113.339     -2.634      0.095      0.616
 C1   SI1 #2     C3     1   19    1    0     110.985    113.339     -2.354      0.076      0.616
 C2   SI1 #2     C3     1   19    1    0     111.273    113.339     -2.066      0.058      0.616
 SI1  C1 #3      H1    19    1    5    0     111.207    113.195     -1.988      0.040      0.450
 SI1  C1 #3      H3    19    1    5    0     110.723    113.195     -2.472      0.061      0.450
 SI1  C1 #3      H4    19    1    5    0     111.224    113.195     -1.971      0.039      0.450
 H1   C1 #3      H3     5    1    5    0     107.770    108.836     -1.066      0.013      0.516
 H1   C1 #3      H4     5    1    5    0     108.002    108.836     -0.834      0.008      0.516
 H3   C1 #3      H4     5    1    5    0     107.765    108.836     -1.071      0.013      0.516
 SI1  C2 #4      H5    19    1    5    0     111.494    113.195     -1.701      0.029      0.450
 SI1  C2 #4      H6    19    1    5    0     110.670    113.195     -2.525      0.064      0.450
 SI1  C2 #4      H7    19    1    5    0     111.274    113.195     -1.921      0.037      0.450
 H5   C2 #4      H6     5    1    5    0     107.543    108.836     -1.293      0.019      0.516
 H5   C2 #4      H7     5    1    5    0     107.997    108.836     -0.839      0.008      0.516
 H6   C2 #4      H7     5    1    5    0     107.693    108.836     -1.143      0.015      0.516
 SI1  C3 #5      H8    19    1    5    0     111.266    113.195     -1.929      0.037      0.450
 SI1  C3 #5      H9    19    1    5    0     110.747    113.195     -2.448      0.060      0.450
 SI1  C3 #5      H10   19    1    5    0     111.333    113.195     -1.862      0.035      0.450
 H8   C3 #5      H9     5    1    5    0     107.716    108.836     -1.120      0.014      0.516
 H8   C3 #5      H10    5    1    5    0     107.947    108.836     -0.889      0.009      0.516
 H9   C3 #5      H10    5    1    5    0     107.669    108.836     -1.167      0.016      0.516
 P1   C4 #6      H11   26    1    5    0     112.185    111.172      1.013      0.010      0.466
 P1   C4 #6      H12   26    1    5    0     109.552    111.172     -1.620      0.027      0.466
 P1   C4 #6      H13   26    1    5    0     111.256    111.172      0.084      0.000      0.466
 H11  C4 #6      H12    5    1    5    0     107.403    108.836     -1.433      0.023      0.516
 H11  C4 #6      H13    5    1    5    0     108.636    108.836     -0.200      0.000      0.516
 H12  C4 #6      H13    5    1    5    0     107.632    108.836     -1.204      0.017      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.0729


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 SI1  P1 #1      C4    19   26    1    0     101.306      3.206      0.019      0.038      0.250
 C4   P1 #1      SI1    1   26   19    0     101.306      3.206      0.003      0.005      0.250
 SI1  P1 #1      H2    19   26   71    0      98.578      0.478      0.019      0.003      0.150
 C4   P1 #1      H2     1   26   71    0      98.090      0.737      0.003      0.001      0.150
 P1   SI1 #2     C1    26   19    1    0     107.084     -1.616      0.019     -0.019      0.250
 C1   SI1 #2     P1     1   19   26    0     107.084     -1.616      0.031     -0.031      0.250
 P1   SI1 #2     C2    26   19    1    0     108.661     -0.039      0.019      0.000      0.250
 C2   SI1 #2     P1     1   19   26    0     108.661     -0.039      0.028     -0.001      0.250
 P1   SI1 #2     C3    26   19    1    0     107.973     -0.727      0.019     -0.009      0.250
 C3   SI1 #2     P1     1   19   26    0     107.973     -0.727      0.028     -0.013      0.250
 C1   SI1 #2     C2     1   19    1    0     110.705     -2.634      0.031     -0.061      0.300
 C2   SI1 #2     C1     1   19    1    0     110.705     -2.634      0.028     -0.055      0.300
 C1   SI1 #2     C3     1   19    1    0     110.985     -2.354      0.031     -0.055      0.300
 C3   SI1 #2     C1     1   19    1    0     110.985     -2.354      0.028     -0.050      0.300
 C2   SI1 #2     C3     1   19    1    0     111.273     -2.066      0.028     -0.043      0.300
 C3   SI1 #2     C2     1   19    1    0     111.273     -2.066      0.028     -0.044      0.300
 SI1  C1 #3      H1    19    1    5    0     111.207     -1.988      0.031     -0.054      0.350
 H1   C1 #3      SI1    5    1   19    0     111.207     -1.988      0.001      0.000      0.050
 SI1  C1 #3      H3    19    1    5    0     110.723     -2.472      0.031     -0.067      0.350
 H3   C1 #3      SI1    5    1   19    0     110.723     -2.472      0.001      0.000      0.050
 SI1  C1 #3      H4    19    1    5    0     111.224     -1.971      0.031     -0.054      0.350
 H4   C1 #3      SI1    5    1   19    0     111.224     -1.971      0.001      0.000      0.050
 H1   C1 #3      H3     5    1    5    0     107.770     -1.066      0.001      0.000      0.115
 H3   C1 #3      H1     5    1    5    0     107.770     -1.066      0.001      0.000      0.115
 H1   C1 #3      H4     5    1    5    0     108.002     -0.834      0.001      0.000      0.115
 H4   C1 #3      H1     5    1    5    0     108.002     -0.834      0.001      0.000      0.115
 H3   C1 #3      H4     5    1    5    0     107.765     -1.071      0.001      0.000      0.115
 H4   C1 #3      H3     5    1    5    0     107.765     -1.071      0.001      0.000      0.115
 SI1  C2 #4      H5    19    1    5    0     111.494     -1.701      0.028     -0.042      0.350
 H5   C2 #4      SI1    5    1   19    0     111.494     -1.701      0.001      0.000      0.050
 SI1  C2 #4      H6    19    1    5    0     110.670     -2.525      0.028     -0.062      0.350
 H6   C2 #4      SI1    5    1   19    0     110.670     -2.525      0.002      0.000      0.050
 SI1  C2 #4      H7    19    1    5    0     111.274     -1.921      0.028     -0.047      0.350
 H7   C2 #4      SI1    5    1   19    0     111.274     -1.921      0.001      0.000      0.050
 H5   C2 #4      H6     5    1    5    0     107.543     -1.293      0.001      0.000      0.115
 H6   C2 #4      H5     5    1    5    0     107.543     -1.293      0.002     -0.001      0.115
 H5   C2 #4      H7     5    1    5    0     107.997     -0.839      0.001      0.000      0.115
 H7   C2 #4      H5     5    1    5    0     107.997     -0.839      0.001      0.000      0.115
 H6   C2 #4      H7     5    1    5    0     107.693     -1.143      0.002     -0.001      0.115
 H7   C2 #4      H6     5    1    5    0     107.693     -1.143      0.001      0.000      0.115
 SI1  C3 #5      H8    19    1    5    0     111.266     -1.929      0.028     -0.047      0.350
 H8   C3 #5      SI1    5    1   19    0     111.266     -1.929      0.001      0.000      0.050
 SI1  C3 #5      H9    19    1    5    0     110.747     -2.448      0.028     -0.060      0.350
 H9   C3 #5      SI1    5    1   19    0     110.747     -2.448      0.001      0.000      0.050
 SI1  C3 #5      H10   19    1    5    0     111.333     -1.862      0.028     -0.046      0.350
 H10  C3 #5      SI1    5    1   19    0     111.333     -1.862      0.001      0.000      0.050
 H8   C3 #5      H9     5    1    5    0     107.716     -1.120      0.001      0.000      0.115
 H9   C3 #5      H8     5    1    5    0     107.716     -1.120      0.001      0.000      0.115
 H8   C3 #5      H10    5    1    5    0     107.947     -0.889      0.001      0.000      0.115
 H10  C3 #5      H8     5    1    5    0     107.947     -0.889      0.001      0.000      0.115
 H9   C3 #5      H10    5    1    5    0     107.669     -1.167      0.001      0.000      0.115
 H10  C3 #5      H9     5    1    5    0     107.669     -1.167      0.001      0.000      0.115
 P1   C4 #6      H11   26    1    5    0     112.185      1.013      0.003      0.002      0.350
 H11  C4 #6      P1     5    1   26    0     112.185      1.013      0.001      0.000      0.050
 P1   C4 #6      H12   26    1    5    0     109.552     -1.620      0.003     -0.004      0.350
 H12  C4 #6      P1     5    1   26    0     109.552     -1.620      0.001      0.000      0.050
 P1   C4 #6      H13   26    1    5    0     111.256      0.084      0.003      0.000      0.350
 H13  C4 #6      P1     5    1   26    0     111.256      0.084      0.001      0.000      0.050
 H11  C4 #6      H12    5    1    5    0     107.403     -1.433      0.001      0.000      0.115
 H12  C4 #6      H11    5    1    5    0     107.403     -1.433      0.001     -0.001      0.115
 H11  C4 #6      H13    5    1    5    0     108.636     -0.200      0.001      0.000      0.115
 H13  C4 #6      H11    5    1    5    0     108.636     -0.200      0.001      0.000      0.115
 H12  C4 #6      H13    5    1    5    0     107.632     -1.204      0.001      0.000      0.115
 H13  C4 #6      H12    5    1    5    0     107.632     -1.204      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8269


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 SI1  P1   C4   H2 #7         19 26  1 71       -76.781       0.000      0.000
 SI1  P1   H2   C4 #6         19 26 71  1        74.887       0.000      0.000
 C4   P1   H2   SI1 #2         1 26 71 19       -74.624       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   SI1 #2     C1 #3      H1       26  19   1   5     0      60.388     0.000   0.000   0.000   0.150
 P1   SI1 #2     C1 #3      H3       26  19   1   5     0    -179.823     0.000   0.000   0.000   0.150
 P1   SI1 #2     C1 #3      H4       26  19   1   5     0     -60.030     0.000   0.000   0.000   0.150
 P1   SI1 #2     C2 #4      H5       26  19   1   5     0      64.575     0.002   0.000   0.000   0.150
 P1   SI1 #2     C2 #4      H6       26  19   1   5     0    -175.768     0.002   0.000   0.000   0.150
 P1   SI1 #2     C2 #4      H7       26  19   1   5     0     -56.067     0.002   0.000   0.000   0.150
 P1   SI1 #2     C3 #5      H8       26  19   1   5     0      58.495     0.000   0.000   0.000   0.150
 P1   SI1 #2     C3 #5      H9       26  19   1   5     0     178.271     0.000   0.000   0.000   0.150
 P1   SI1 #2     C3 #5      H10      26  19   1   5     0     -61.968     0.000   0.000   0.000   0.150
 SI1  P1 #1      C4 #6      H11      19  26   1   5     0      54.472     0.009   0.000   0.000   0.450
 SI1  P1 #1      C4 #6      H12      19  26   1   5     0     173.654     0.012   0.000   0.000   0.450
 SI1  P1 #1      C4 #6      H13      19  26   1   5     0     -67.461     0.017   0.000   0.000   0.450
 C1   SI1 #2     P1 #1      C4        1  19  26   1     0    -174.912     0.005   0.000   0.000   0.285
 C1   SI1 #2     P1 #1      H2        1  19  26  71     0     -74.816     0.041   0.000   0.000   0.285
 C1   SI1 #2     C2 #4      H5        1  19   1   5     0    -178.094     0.000   0.000   0.000   0.150
 C1   SI1 #2     C2 #4      H6        1  19   1   5     0     -58.437     0.000   0.000   0.000   0.150
 C1   SI1 #2     C2 #4      H7        1  19   1   5     0      61.264     0.000   0.000   0.000   0.150
 C1   SI1 #2     C3 #5      H8        1  19   1   5     0     -58.584     0.000   0.000   0.000   0.150
 C1   SI1 #2     C3 #5      H9        1  19   1   5     0      61.192     0.000   0.000   0.000   0.150
 C1   SI1 #2     C3 #5      H10       1  19   1   5     0    -179.047     0.000   0.000   0.000   0.150
 C2   SI1 #2     P1 #1      C4        1  19  26   1     0     -55.295     0.004   0.000   0.000   0.285
 C2   SI1 #2     P1 #1      H2        1  19  26  71     0      44.801     0.043   0.000   0.000   0.285
 C2   SI1 #2     C1 #3      H1        1  19   1   5     0     -57.907     0.000   0.000   0.000   0.150
 C2   SI1 #2     C1 #3      H3        1  19   1   5     0      61.882     0.000   0.000   0.000   0.150
 C2   SI1 #2     C1 #3      H4        1  19   1   5     0    -178.325     0.000   0.000   0.000   0.150
 C2   SI1 #2     C3 #5      H8        1  19   1   5     0     177.656     0.001   0.000   0.000   0.150
 C2   SI1 #2     C3 #5      H9        1  19   1   5     0     -62.567     0.001   0.000   0.000   0.150
 C2   SI1 #2     C3 #5      H10       1  19   1   5     0      57.194     0.001   0.000   0.000   0.150
 C3   SI1 #2     P1 #1      C4        1  19  26   1     0      65.512     0.006   0.000   0.000   0.285
 C3   SI1 #2     P1 #1      H2        1  19  26  71     0     165.607     0.039   0.000   0.000   0.285
 C3   SI1 #2     C1 #3      H1        1  19   1   5     0     178.010     0.000   0.000   0.000   0.150
 C3   SI1 #2     C1 #3      H3        1  19   1   5     0     -62.201     0.000   0.000   0.000   0.150
 C3   SI1 #2     C1 #3      H4        1  19   1   5     0      57.592     0.001   0.000   0.000   0.150
 C3   SI1 #2     C2 #4      H5        1  19   1   5     0     -54.176     0.003   0.000   0.000   0.150
 C3   SI1 #2     C2 #4      H6        1  19   1   5     0      65.481     0.003   0.000   0.000   0.150
 C3   SI1 #2     C2 #4      H7        1  19   1   5     0    -174.818     0.003   0.000   0.000   0.150
 H2   P1 #1      C4 #6      H11      71  26   1   5     0     -46.017     0.060   0.000   0.000   0.472
 H2   P1 #1      C4 #6      H12      71  26   1   5     0      73.165     0.054   0.000   0.000   0.472
 H2   P1 #1      C4 #6      H13      71  26   1   5     0    -167.950     0.045   0.000   0.000   0.472

   TOTAL TORSION STRAIN ENERGY =     0.3576


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.719    -0.033     5.734    -5.767    -4.043     0.358

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      C2 #4       3.598   -0.034    0.210   -0.244   -0.917  3.938  0.068 
 C4 #6      C3 #5       3.715   -0.057    0.141   -0.198   -0.889  3.938  0.068 
 H2 #7      C1 #3       3.580   -0.026    0.010   -0.037   -0.530  3.276  0.033 
 H2 #7      C2 #4       3.294   -0.033    0.031   -0.064   -0.576  3.276  0.033 
 H1 #8      P1 #1       3.461    0.069    0.300   -0.231    0.000  4.087  0.039 
 H1 #8      C2 #4       3.266   -0.011    0.094   -0.106    0.000  3.599  0.028 
 H3 #9      P1 #1       4.299   -0.036    0.020   -0.056    0.000  4.087  0.039 
 H3 #9      C2 #4       3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H3 #9      C3 #5       3.300   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H4 #10     P1 #1       3.457    0.070    0.303   -0.232    0.000  4.087  0.039 
 H4 #10     C3 #5       3.270   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H5 #11     P1 #1       3.543    0.029    0.228   -0.198    0.000  4.087  0.039 
 H5 #11     C3 #5       3.252   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H5 #11     C4 #6       3.219   -0.004    0.113   -0.116    0.000  3.599  0.028 
 H6 #12     P1 #1       4.321   -0.035    0.019   -0.054    0.000  4.087  0.039 
 H6 #12     C1 #3       3.261   -0.011    0.096   -0.107    0.000  3.599  0.028 
 H6 #12     C3 #5       3.330   -0.019    0.074   -0.093    0.000  3.599  0.028 
 H6 #12     H3 #9       3.117   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H7 #13     P1 #1       3.460    0.069    0.300   -0.231    0.000  4.087  0.039 
 H7 #13     C1 #3       3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H7 #13     C4 #6       3.851   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H7 #13     H2 #7       2.954   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H7 #13     H1 #8       3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H8 #14     P1 #1       3.464    0.066    0.296   -0.229    0.000  4.087  0.039 
 H8 #14     C1 #3       3.278   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H8 #14     H4 #10      3.107   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H9 #15     P1 #1       4.312   -0.036    0.020   -0.055    0.000  4.087  0.039 
 H9 #15     C1 #3       3.291   -0.015    0.086   -0.101    0.000  3.599  0.028 
 H9 #15     C2 #4       3.307   -0.016    0.081   -0.097    0.000  3.599  0.028 
 H10 #16    P1 #1       3.498    0.049    0.264   -0.215    0.000  4.087  0.039 
 H10 #16    C2 #4       3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H10 #16    C4 #6       3.319   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H10 #16    H5 #11      3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H11 #17    SI1 #2      3.238    0.478    0.890   -0.413    0.000  4.290  0.033 
 H11 #17    C2 #4       3.067    0.040    0.199   -0.159    0.000  3.599  0.028 
 H11 #17    H2 #7       2.645   -0.018    0.042   -0.060    0.000  2.792  0.021 
 H11 #17    H5 #11      2.485    0.052    0.189   -0.137    0.000  2.970  0.022 
 H12 #18    SI1 #2      4.168   -0.032    0.048   -0.081    0.000  4.290  0.033 
 H12 #18    H2 #7       2.818   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H13 #19    SI1 #2      3.359    0.282    0.609   -0.326    0.000  4.290  0.033 
 H13 #19    C3 #5       3.320   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H13 #19    H10 #16     2.697   -0.009    0.072   -0.081    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_04

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           5
 SUBRING  1 has  6 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 Empirical rule angle parameters:     0   3    4    5
 Empirical rule torsion parameters:   5   2    3    4    5

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    C1 #2         1    N1 #3         8    S1 #4        15
 S2 #5        15    C2 #6         1    H1 #7         5    H2 #8         5
 H9 #9        23    H3 #10        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     C1 #2       CR     N1 #3       NR     S1 #4       S   
 S2 #5       S      C2 #6       CR     H1 #7       HC     H2 #8       HC  
 H9 #9       HNR    H3 #10      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.290    C1 #2      0.560    N1 #3     -0.647    S1 #4      0.017
 S2 #5     -0.230    C2 #6      0.230    H1 #7      0.000    H2 #8      0.000
 H9 #9      0.360    H3 #10     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    C1 #2      0.000    N1 #3      0.000    S1 #4      0.000
 S2 #5      0.000    C2 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H9 #9      0.000    H3 #10     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.31007
 
 Bond Stretching          0.15847
 Angle Bending            1.37502
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00438
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.43392
     Total Torsion        0.43392
 Nonbonded
     vdW Repulsion        5.67104
     vdW Attraction      -4.30137
     Net vdW              1.36967
 Electrostatic           -5.64277
 
     RMS gradient =  1.39E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #2         12    1     0      1.774    1.773    0.001     0.000     2.974
 C1 #2      N1 #3          1    8     0      1.461    1.451    0.010     0.035     5.084
 C1 #2      C2 #6          1    1     0      1.524    1.508    0.016     0.080     4.258
 C1 #2      H1 #7          1    5     0      1.096    1.093    0.003     0.003     4.766
 N1 #3      S1 #4          8   15     0      1.663    1.652    0.011     0.036     4.060
 N1 #3      H9 #9          8   23     0      1.020    1.019    0.001     0.000     6.490
 S1 #4      S2 #5         15   15     0      2.049    2.050   -0.001     0.000     2.531
 S2 #5      C2 #6         15    1     0      1.807    1.805    0.002     0.001     2.893
 C2 #6      H2 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H3 #10         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     0.1585


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 CL1  C1 #2      N1    12    1    8    0     106.253    107.251     -0.998      0.027      1.217
 CL1  C1 #2      C2    12    1    1    0     111.145    108.679      2.466      0.138      1.056
 CL1  C1 #2      H1    12    1    5    0     107.859    108.162     -0.303      0.001      0.698
 N1   C1 #2      C2     8    1    1    0     109.719    108.290      1.429      0.034      0.777
 N1   C1 #2      H1     8    1    5    0     110.363    110.297      0.066      0.000      0.653
 C2   C1 #2      H1     1    1    5    0     111.366    110.549      0.817      0.009      0.636
 C1   N1 #3      S1     1    8   15    0     117.392    118.283     -0.891      0.019      1.085
 C1   N1 #3      H9     1    8   23    0     107.518    109.062     -1.544      0.040      0.763
 S1   N1 #3      H9    15    8   23    0     109.873    110.400     -0.527      0.004      0.730
 N1   S1 #4      S2     8   15   15    0      95.094     97.900     -2.806      0.281      1.596
 S1   S2 #5      C2    15   15    1    0      96.142    100.316     -4.174      0.541      1.377
 C1   C2 #6      S2     1    1   15    0     104.204    107.397     -3.193      0.170      0.743
 C1   C2 #6      H2     1    1    5    0     111.841    110.549      1.292      0.023      0.636
 C1   C2 #6      H3     1    1    5    0     112.710    110.549      2.161      0.064      0.636
 S2   C2 #6      H2    15    1    5    0     110.610    109.609      1.001      0.013      0.576
 S2   C2 #6      H3    15    1    5    0     108.788    109.609     -0.821      0.009      0.576
 H2   C2 #6      H3     5    1    5    0     108.605    108.836     -0.231      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.3750


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 CL1  C1 #2      N1    12    1    8    0     106.253     -0.998      0.001     -0.001      0.500
 N1   C1 #2      CL1    8    1   12    0     106.253     -0.998      0.010     -0.007      0.300
 CL1  C1 #2      C2    12    1    1    0     111.145      2.466      0.001      0.002      0.386
 C2   C1 #2      CL1    1    1   12    0     111.145      2.466      0.016      0.018      0.176
 CL1  C1 #2      H1    12    1    5    0     107.859     -0.303      0.001      0.000      0.380
 H1   C1 #2      CL1    5    1   12    0     107.859     -0.303      0.003      0.000     -0.018
 N1   C1 #2      C2     8    1    1    0     109.719      1.429      0.010      0.010      0.282
 C2   C1 #2      N1     1    1    8    0     109.719      1.429      0.016      0.008      0.136
 N1   C1 #2      H1     8    1    5    0     110.363      0.066      0.010      0.001      0.358
 H1   C1 #2      N1     5    1    8    0     110.363      0.066      0.003      0.000      0.027
 C2   C1 #2      H1     1    1    5    0     111.366      0.817      0.016      0.008      0.227
 H1   C1 #2      C2     5    1    1    0     111.366      0.817      0.003      0.000      0.070
 C1   N1 #3      S1     1    8   15    0     117.392     -0.891      0.010     -0.007      0.300
 S1   N1 #3      C1    15    8    1    0     117.392     -0.891      0.011     -0.013      0.500
 C1   N1 #3      H9     1    8   23    0     107.518     -1.544      0.010     -0.012      0.309
 H9   N1 #3      C1    23    8    1    0     107.518     -1.544      0.001      0.000      0.135
 S1   N1 #3      H9    15    8   23    0     109.873     -0.527      0.011     -0.005      0.350
 H9   N1 #3      S1    23    8   15    0     109.873     -0.527      0.001      0.000      0.050
 N1   S1 #4      S2     8   15   15    0      95.094     -2.806      0.011     -0.020      0.250
 S2   S1 #4      N1    15   15    8    0      95.094     -2.806     -0.001      0.001      0.250
 S1   S2 #5      C2    15   15    1    0      96.142     -4.174     -0.001      0.002      0.238
 C2   S2 #5      S1     1   15   15    0      96.142     -4.174      0.002      0.000      0.012
 C1   C2 #6      S2     1    1   15    0     104.204     -3.193      0.016     -0.018      0.139
 S2   C2 #6      C1    15    1    1    0     104.204     -3.193      0.002     -0.003      0.217
 C1   C2 #6      H2     1    1    5    0     111.841      1.292      0.016      0.012      0.227
 H2   C2 #6      C1     5    1    1    0     111.841      1.292      0.001      0.000      0.070
 C1   C2 #6      H3     1    1    5    0     112.710      2.161      0.016      0.020      0.227
 H3   C2 #6      C1     5    1    1    0     112.710      2.161      0.003      0.001      0.070
 S2   C2 #6      H2    15    1    5    0     110.610      1.001      0.002      0.001      0.255
 H2   C2 #6      S2     5    1   15    0     110.610      1.001      0.001      0.000      0.018
 S2   C2 #6      H3    15    1    5    0     108.788     -0.821      0.002     -0.001      0.255
 H3   C2 #6      S2     5    1   15    0     108.788     -0.821      0.003      0.000      0.018
 H2   C2 #6      H3     5    1    5    0     108.605     -0.231      0.001      0.000      0.115
 H3   C2 #6      H2     5    1    5    0     108.605     -0.231      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0044


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   S1   H9 #9          1  8 15 23       -51.887       0.000      0.000
 C1   N1   H9   S1 #4          1  8 23 15        47.101       0.000      0.000
 S1   N1   H9   C1 #2         15  8 23  1       -47.972       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #2      N1 #3      S1       12   1   8  15     0    -154.745     0.134   0.000  -0.300   0.500
 CL1  C1 #2      N1 #3      H9       12   1   8  23     0     -30.340     0.169   0.000  -0.300   0.500
 CL1  C1 #2      C2 #6      S2       12   1   1  15     0     161.613     0.064   0.000   0.000   0.300
 CL1  C1 #2      C2 #6      H2       12   1   1   5     0     -78.874    -0.086   0.678  -0.602   0.398
 CL1  C1 #2      C2 #6      H3       12   1   1   5     0      43.833     0.362   0.678  -0.602   0.398
 C1   N1 #3      S1 #4      S2        1   8  15  15     5       7.846     0.407   0.000   0.000   0.424
 C1   C2 #6      S2 #5      S1        1   1  15  15     5     -34.547     0.128   0.000   0.000   0.336
 N1   C1 #2      C2 #6      S2        8   1   1  15     5      44.393     0.017   0.200  -0.800   1.500
 N1   C1 #2      C2 #6      H2        8   1   1   5     0     163.906    -0.053  -0.744  -1.235   0.337
 N1   C1 #2      C2 #6      H3        8   1   1   5     0     -73.387    -1.573  -0.744  -1.235   0.337
 N1   S1 #4      S2 #5      C2        8  15  15   1     5      15.880    -0.599   0.000  -8.000   0.000
 S1   N1 #3      C1 #2      C2       15   8   1   1     5     -34.504     0.114   0.000   0.000   0.297
 S1   N1 #3      C1 #2      H1       15   8   1   5     0      88.578    -0.068   0.000  -0.300   0.500
 S1   S2 #5      C2 #6      H2       15  15   1   5     0    -154.891     0.186   1.555  -0.323   0.456
 S1   S2 #5      C2 #6      H3       15  15   1   5     0      85.902     0.691   1.555  -0.323   0.456
 S2   S1 #4      N1 #3      H9       15  15   8  23     0    -115.369     0.418   0.000   0.000   0.424
 S2   C2 #6      C1 #2      H1       15   1   1   5     0     -78.096     0.149   1.142  -0.644   0.367
 C2   C1 #2      N1 #3      H9        1   1   8  23     0      89.901     0.248  -0.428   0.323   0.280
 H1   C1 #2      N1 #3      H9        5   1   8  23     0    -147.016     0.064  -0.152  -0.440   0.357
 H1   C1 #2      C2 #6      H2        5   1   1   5     0      41.418    -0.289   0.284  -1.386   0.314
 H1   C1 #2      C2 #6      H3        5   1   1   5     0     164.124    -0.047   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.4339


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.273     1.370     5.671    -4.301    -5.643     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #4      CL1 #1      4.128   -0.260    0.374   -0.634   -0.294  4.240  0.266 
 S2 #5      CL1 #1      4.255   -0.266    0.254   -0.520    3.859  4.240  0.266 
 H1 #7      S1 #4       3.156    0.246    0.615   -0.369    0.000  3.929  0.044 
 H1 #7      S2 #5       2.996    0.554    1.070   -0.516    0.000  3.929  0.044 
 H2 #8      CL1 #1      3.120    0.113    0.439   -0.326    0.000  3.713  0.053 
 H2 #8      N1 #3       3.389   -0.018    0.075   -0.093    0.000  3.667  0.028 
 H2 #8      S1 #4       3.846   -0.044    0.058   -0.102    0.000  3.929  0.044 
 H2 #8      H1 #7       2.439    0.078    0.233   -0.155    0.000  2.970  0.022 
 H9 #9      CL1 #1      2.473   -0.020    0.090   -0.110  -10.307  2.681  0.032 
 H9 #9      C2 #6       2.865    0.015    0.173   -0.158    7.075  3.276  0.033 
 H9 #9      H1 #7       2.880   -0.020    0.014   -0.034    0.000  2.792  0.021 
 H3 #10     CL1 #1      2.836    0.640    1.243   -0.603    0.000  3.713  0.053 
 H3 #10     N1 #3       2.841    0.274    0.564   -0.290    0.000  3.667  0.028 
 H3 #10     S1 #4       3.254    0.136    0.439   -0.303    0.000  3.929  0.044 
 H3 #10     H1 #7       3.091   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H3 #10     H9 #9       2.891   -0.020    0.014   -0.034    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_05

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 Empirical rule angle parameters:     3    2    1    3
 Empirical rule angle parameters:     0    2    1    4

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P2 #1        26    P3 #2        26    P4 #3        26    H1 #4        71
 H2 #5        71    H3 #6        71
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P2 #1       P      P3 #2       P      P4 #3       P      H1 #4       HP  
 H2 #5       HP     H3 #6       HP  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P2 #1     -0.096    P3 #2     -0.096    P4 #3     -0.096    H1 #4      0.096
 H2 #5      0.096    H3 #6      0.096
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P2 #1      0.000    P3 #2      0.000    P4 #3      0.000    H1 #4      0.000
 H2 #5      0.000    H3 #6      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      4.88443
 
 Bond Stretching          0.00199
 Angle Bending            0.01228
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00228
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           2.87858
     Total Torsion        2.87858
 Nonbonded
     vdW Repulsion        0.01773
     vdW Attraction      -0.04529
     Net vdW             -0.02756
 Electrostatic            2.02142
 
     RMS gradient =  5.41E-04 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P2 #1      P3 #2         26   26     0      2.281    2.279    0.002     0.000     1.414
 P2 #1      P4 #3         26   26     0      2.281    2.279    0.002     0.000     1.414
 P2 #1      H1 #4         26   71     0      1.416    1.415    0.001     0.000     2.959
 P3 #2      P4 #3         26   26     0      2.283    2.279    0.004     0.001     1.414
 P3 #2      H2 #5         26   71     0      1.415    1.415    0.000     0.000     2.959
 P4 #3      H3 #6         26   71     0      1.415    1.415    0.000     0.000     2.959

      TOTAL BOND STRAIN ENERGY =     0.0020


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 P3   P2 #1      P4    26   26   26    3      60.057     60.000      0.057      0.000      0.103
 P3   P2 #1      H1    26   26   71    0      97.577     98.100     -0.523      0.003      0.507
 P4   P2 #1      H1    26   26   71    0      97.577     98.100     -0.523      0.003      0.507
 P2   P3 #2      P4    26   26   26    3      59.971     60.000     -0.029      0.000      0.103
 P2   P3 #2      H2    26   26   71    0      97.947     98.100     -0.153      0.000      0.507
 P4   P3 #2      H2    26   26   71    0      97.597     98.100     -0.503      0.003      0.507
 P2   P4 #3      P3    26   26   26    3      59.971     60.000     -0.029      0.000      0.103
 P2   P4 #3      H3    26   26   71    0      97.947     98.100     -0.153      0.000      0.507
 P3   P4 #3      H3    26   26   71    0      97.597     98.100     -0.503      0.003      0.507

     TOTAL ANGLE STRAIN ENERGY =     0.0123


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 P3   P2 #1      P4    26   26   26    5      60.057      0.057      0.002      0.000      0.250
 P4   P2 #1      P3    26   26   26    5      60.057      0.057      0.002      0.000      0.250
 P3   P2 #1      H1    26   26   71    0      97.577     -0.523      0.002      0.000      0.150
 P4   P2 #1      H1    26   26   71    0      97.577     -0.523      0.002      0.000      0.150
 P2   P3 #2      P4    26   26   26    5      59.971     -0.029      0.002      0.000      0.250
 P4   P3 #2      P2    26   26   26    5      59.971     -0.029      0.004      0.000      0.250
 P2   P3 #2      H2    26   26   71    0      97.947     -0.153      0.002      0.000      0.150
 P4   P3 #2      H2    26   26   71    0      97.597     -0.503      0.004     -0.001      0.150
 P2   P4 #3      P3    26   26   26    5      59.971     -0.029      0.002      0.000      0.250
 P3   P4 #3      P2    26   26   26    5      59.971     -0.029      0.004      0.000      0.250
 P2   P4 #3      H3    26   26   71    0      97.947     -0.153      0.002      0.000      0.150
 P3   P4 #3      H3    26   26   71    0      97.597     -0.503      0.004     -0.001      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0023


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 P3   P2   P4   H1 #4         26 26 26 71       -81.240       0.000      0.000
 P3   P2   H1   P4 #3         26 26 71 26        59.764       0.000      0.000
 P4   P2   H1   P3 #2         26 26 71 26       -59.764       0.000      0.000
 P2   P3   P4   H2 #5         26 26 26 71       -81.011       0.000      0.000
 P2   P3   H2   P4 #3         26 26 71 26        59.704       0.000      0.000
 P4   P3   H2   P2 #1         26 26 71 26       -59.623       0.000      0.000
 P2   P4   P3   H3 #6         26 26 26 71        81.011       0.000      0.000
 P2   P4   H3   P3 #2         26 26 71 26       -59.704       0.000      0.000
 P3   P4   H3   P2 #1         26 26 71 26        59.623       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P2   P3 #2      P4 #3      H3       26  26  26  71     0      94.819     0.375   0.000   0.000   0.600
 P2   P4 #3      P3 #2      H2       26  26  26  71     0     -94.819     0.375   0.000   0.000   0.600
 P3   P2 #1      P4 #3      H3       26  26  26  71     0     -94.215     0.366   0.000   0.000   0.600
 P3   P4 #3      P2 #1      H1       26  26  26  71     0     -94.410     0.369   0.000   0.000   0.600
 P4   P2 #1      P3 #2      H2       26  26  26  71     0      94.215     0.366   0.000   0.000   0.600
 P4   P3 #2      P2 #1      H1       26  26  26  71     0      94.410     0.369   0.000   0.000   0.600
 H1   P2 #1      P3 #2      H2       71  26  26  71     0    -171.375     0.030   0.000   0.000   0.600
 H1   P2 #1      P4 #3      H3       71  26  26  71     0     171.376     0.030   0.000   0.000   0.600
 H2   P3 #2      P4 #3      H3       71  26  26  71     0       0.000     0.600   0.000   0.000   0.600

   TOTAL TORSION STRAIN ENERGY =     2.8786


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.994    -0.028     0.018    -0.045     2.021     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H3 #6      H2 #5       2.657   -0.021    0.017   -0.039    0.848  2.614  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_06
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 NO CHARGE INCREMENT CAN BE FOUND FOR THE BOND BETWEEN ATOMS F1 #3      AND N1 #4     
 (NOTE: THESE ATOMS WERE ASSIGNED MMFF ATOM TYPES OF  11 AND   8, RESPECTIVELY)

 PARTIAL BCIs WILL BE USED TO ASSIGN A CHARGE OF  0.06 ELECTRONS TO ATOM 
N1 #4      AND A CHARGE OF THE SAME MAGNITUDE BUT OPPOSITE SIGN TO ATOM F1 #3     

 Empirical rule (pbci) charges:       0   3    4
 Empirical rule bond parameters:      0   3    4
 Empirical rule angle parameters:     0   1    4    3

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C8 #2         1    F1 #3        11    N1 #4         8
 H1 #5         5    H2 #6         5    H3 #7         5    H14 #8        5
 H4 #9         5    H5 #10        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C8 #2       CR     F1 #3       F      N1 #4       NR  
 H1 #5       HC     H2 #6       HC     H3 #7       HC     H14 #8      HC  
 H4 #9       HC     H5 #10      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.270    C8 #2      0.270    F1 #3     -0.064    N1 #4     -0.476
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H14 #8     0.000
 H4 #9      0.000    H5 #10     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C8 #2      0.000    F1 #3      0.000    N1 #4      0.000
 H1 #5      0.000    H2 #6      0.000    H3 #7      0.000    H14 #8     0.000
 H4 #9      0.000    H5 #10     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.58172
 
 Bond Stretching          0.03374
 Angle Bending            0.48831
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.04811
 Bond Torsion
     Rotatable Bonds     -0.89531
     Ring Bonds           0.00000
     Total Torsion       -0.89531
 Nonbonded
     vdW Repulsion        4.84174
     vdW Attraction      -2.93487
     Net vdW              1.90687
 Electrostatic            0.00000
 
     RMS gradient =  1.50E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      N1 #4          1    8     0      1.457    1.451    0.006     0.013     5.084
 C1 #1      H14 #8         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #1      H4 #9          1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #1      H5 #10         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #2      N1 #4          1    8     0      1.457    1.451    0.006     0.013     5.084
 C8 #2      H1 #5          1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #2      H2 #6          1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #2      H3 #7          1    5     0      1.094    1.093    0.001     0.001     4.766
 F1 #3      N1 #4         11    8     0      1.380    1.379    0.001     0.001     5.438

      TOTAL BOND STRAIN ENERGY =     0.0337


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      H14    8    1    5    0     111.489    110.297      1.192      0.020      0.653
 N1   C1 #1      H4     8    1    5    0     111.233    110.297      0.936      0.012      0.653
 N1   C1 #1      H5     8    1    5    0     109.509    110.297     -0.788      0.009      0.653
 H14  C1 #1      H4     5    1    5    0     109.094    108.836      0.258      0.001      0.516
 H14  C1 #1      H5     5    1    5    0     107.932    108.836     -0.904      0.009      0.516
 H4   C1 #1      H5     5    1    5    0     107.444    108.836     -1.392      0.022      0.516
 N1   C8 #2      H1     8    1    5    0     111.489    110.297      1.192      0.020      0.653
 N1   C8 #2      H2     8    1    5    0     111.233    110.297      0.936      0.012      0.653
 N1   C8 #2      H3     8    1    5    0     109.509    110.297     -0.788      0.009      0.653
 H1   C8 #2      H2     5    1    5    0     109.094    108.836      0.258      0.001      0.516
 H1   C8 #2      H3     5    1    5    0     107.932    108.836     -0.904      0.009      0.516
 H2   C8 #2      H3     5    1    5    0     107.444    108.836     -1.392      0.022      0.516
 C1   N1 #4      C8     1    8    1    0     110.845    107.018      3.827      0.341      1.090
 C1   N1 #4      F1     1    8   11    0     110.448    110.400      0.048      0.000      1.315
 C8   N1 #4      F1     1    8   11    0     110.449    110.400      0.049      0.000      1.315

     TOTAL ANGLE STRAIN ENERGY =     0.4883


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N1   C1 #1      H14    8    1    5    0     111.489      1.192      0.006      0.007      0.358
 H14  C1 #1      N1     5    1    8    0     111.489      1.192      0.002      0.000      0.027
 N1   C1 #1      H4     8    1    5    0     111.233      0.936      0.006      0.005      0.358
 H4   C1 #1      N1     5    1    8    0     111.233      0.936      0.002      0.000      0.027
 N1   C1 #1      H5     8    1    5    0     109.509     -0.788      0.006     -0.004      0.358
 H5   C1 #1      N1     5    1    8    0     109.509     -0.788      0.001      0.000      0.027
 H14  C1 #1      H4     5    1    5    0     109.094      0.258      0.002      0.000      0.115
 H4   C1 #1      H14    5    1    5    0     109.094      0.258      0.002      0.000      0.115
 H14  C1 #1      H5     5    1    5    0     107.932     -0.904      0.002     -0.001      0.115
 H5   C1 #1      H14    5    1    5    0     107.932     -0.904      0.001      0.000      0.115
 H4   C1 #1      H5     5    1    5    0     107.444     -1.392      0.002     -0.001      0.115
 H5   C1 #1      H4     5    1    5    0     107.444     -1.392      0.001     -0.001      0.115
 N1   C8 #2      H1     8    1    5    0     111.489      1.192      0.006      0.007      0.358
 H1   C8 #2      N1     5    1    8    0     111.489      1.192      0.002      0.000      0.027
 N1   C8 #2      H2     8    1    5    0     111.233      0.936      0.006      0.005      0.358
 H2   C8 #2      N1     5    1    8    0     111.233      0.936      0.002      0.000      0.027
 N1   C8 #2      H3     8    1    5    0     109.509     -0.788      0.006     -0.004      0.358
 H3   C8 #2      N1     5    1    8    0     109.509     -0.788      0.001      0.000      0.027
 H1   C8 #2      H2     5    1    5    0     109.094      0.258      0.002      0.000      0.115
 H2   C8 #2      H1     5    1    5    0     109.094      0.258      0.002      0.000      0.115
 H1   C8 #2      H3     5    1    5    0     107.932     -0.904      0.002     -0.001      0.115
 H3   C8 #2      H1     5    1    5    0     107.932     -0.904      0.001      0.000      0.115
 H2   C8 #2      H3     5    1    5    0     107.444     -1.392      0.002     -0.001      0.115
 H3   C8 #2      H2     5    1    5    0     107.444     -1.392      0.001     -0.001      0.115
 C1   N1 #4      C8     1    8    1    0     110.845      3.827      0.006      0.018      0.312
 C8   N1 #4      C1     1    8    1    0     110.845      3.827      0.006      0.018      0.312
 C1   N1 #4      F1     1    8   11    0     110.448      0.048      0.006      0.000      0.300
 F1   N1 #4      C1    11    8    1    0     110.448      0.048      0.001      0.000      0.300
 C8   N1 #4      F1     1    8   11    0     110.449      0.049      0.006      0.000      0.300
 F1   N1 #4      C8    11    8    1    0     110.449      0.049      0.001      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0481


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C8   F1 #3          1  8  1 11        52.005       0.000      0.000
 C1   N1   F1   C8 #2          1  8 11  1       -51.814       0.000      0.000
 C8   N1   F1   C1 #1          1  8 11  1        51.814       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   N1 #4      C8 #2      H1        1   8   1   5     0     -61.903    -0.009   0.393  -0.385   0.562
 C1   N1 #4      C8 #2      H2        1   8   1   5     0      60.111     0.005   0.393  -0.385   0.562
 C1   N1 #4      C8 #2      H3        1   8   1   5     0     178.722     0.000   0.393  -0.385   0.562
 C8   N1 #4      C1 #1      H14       1   8   1   5     0      61.903    -0.009   0.393  -0.385   0.562
 C8   N1 #4      C1 #1      H4        1   8   1   5     0     -60.111     0.005   0.393  -0.385   0.562
 C8   N1 #4      C1 #1      H5        1   8   1   5     0    -178.722     0.000   0.393  -0.385   0.562
 F1   N1 #4      C1 #1      H14      11   8   1   5     0     -60.845    -0.229   0.000  -0.300   0.500
 F1   N1 #4      C1 #1      H4       11   8   1   5     0     177.141     0.002   0.000  -0.300   0.500
 F1   N1 #4      C1 #1      H5       11   8   1   5     0      58.530    -0.218   0.000  -0.300   0.500
 F1   N1 #4      C8 #2      H1       11   8   1   5     0      60.845    -0.229   0.000  -0.300   0.500
 F1   N1 #4      C8 #2      H2       11   8   1   5     0    -177.141     0.002   0.000  -0.300   0.500
 F1   N1 #4      C8 #2      H3       11   8   1   5     0     -58.531    -0.218   0.000  -0.300   0.500

   TOTAL TORSION STRAIN ENERGY =    -0.8953


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     1.012     1.907     4.842    -2.935     0.000    -0.895

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #5      C1 #1       2.690    0.458    0.828   -0.370    0.000  3.599  0.028 
 H1 #5      F1 #3       2.627    0.009    0.191   -0.182    0.000  2.981  0.040 
 H2 #6      C1 #1       2.672    0.499    0.885   -0.386    0.000  3.599  0.028 
 H2 #6      F1 #3       3.287   -0.031    0.011   -0.042    0.000  2.981  0.040 
 H3 #7      C1 #1       3.348   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H3 #7      F1 #3       2.580    0.032    0.237   -0.205    0.000  2.981  0.040 
 H14 #8     C8 #2       2.690    0.458    0.828   -0.370    0.000  3.599  0.028 
 H14 #8     F1 #3       2.627    0.009    0.191   -0.182    0.000  2.981  0.040 
 H14 #8     H1 #5       2.515    0.037    0.165   -0.127    0.000  2.970  0.022 
 H14 #8     H2 #6       3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4 #9      C8 #2       2.672    0.499    0.885   -0.386    0.000  3.599  0.028 
 H4 #9      F1 #3       3.287   -0.031    0.011   -0.042    0.000  2.981  0.040 
 H4 #9      H1 #5       3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4 #9      H2 #6       2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H5 #10     C8 #2       3.348   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H5 #10     F1 #3       2.580    0.032    0.237   -0.205    0.000  2.981  0.040 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_07

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 3-MEMBERED RING
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 Empirical rule torsion parameters:   5   3    1    5    4

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2         8    C1 #3         1    C2 #4         1
 C3 #5        22    C4 #6        22    H1 #7         5    H2 #8         5
 H5 #9         5    H6 #10        5    H7 #11        5    H11 #12      23
 H8 #13        5    H10 #14       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       NR     C1 #3       CR     C2 #4       CR  
 C3 #5       CR3R   C4 #6       CR3R   H1 #7       HC     H2 #8       HC  
 H5 #9       HC     H6 #10      HC     H7 #11      HC     H11 #12     HNR 
 H8 #13      HC     H10 #14     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.586    N2 #2     -0.900    C1 #3      0.540    C2 #4      0.365
 C3 #5     -0.037    C4 #6     -0.042    H1 #7      0.100    H2 #8      0.100
 H5 #9      0.000    H6 #10     0.000    H7 #11     0.100    H11 #12    0.360
 H8 #13     0.000    H10 #14    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H5 #9      0.000    H6 #10     0.000    H7 #11     0.000    H11 #12    0.000
 H8 #13     0.000    H10 #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      3.16775
 
 Bond Stretching          0.37495
 Angle Bending            4.21256
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.23683
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           5.92643
     Total Torsion        5.92643
 Nonbonded
     vdW Repulsion       10.53172
     vdW Attraction      -6.24918
     Net vdW              4.28254
 Electrostatic          -11.39189
 
     RMS gradient =  2.01E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #3          8    1     0      1.466    1.451    0.015     0.076     5.084
 N1 #1      C3 #5          8   22     0      1.459    1.457    0.002     0.002     4.223
 N1 #1      C4 #6          8   22     0      1.462    1.457    0.005     0.008     4.223
 N2 #2      C1 #3          8    1     0      1.470    1.451    0.019     0.122     5.084
 N2 #2      C2 #4          8    1     0      1.467    1.451    0.016     0.088     5.084
 N2 #2      H11 #12        8   23     0      1.017    1.019   -0.002     0.001     6.490
 C1 #3      H5 #9          1    5     0      1.096    1.093    0.003     0.002     4.766
 C1 #3      H8 #13         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #4      C3 #5          1   22     0      1.491    1.482    0.009     0.027     4.286
 C2 #4      H6 #10         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #4      H10 #14        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      C4 #6         22   22     0      1.511    1.499    0.012     0.042     3.969
 C3 #5      H7 #11        22    5     0      1.081    1.082   -0.001     0.001     5.191
 C4 #6      H1 #7         22    5     0      1.082    1.082    0.000     0.000     5.191
 C4 #6      H2 #8         22    5     0      1.084    1.082    0.002     0.001     5.191

      TOTAL BOND STRAIN ENERGY =     0.3750


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3     1    8   22    0     103.982    109.200     -5.218      0.710      1.147
 C1   N1 #1      C4     1    8   22    0     115.036    109.200      5.836      0.822      1.147
 C3   N1 #1      C4    22    8   22    3      62.303     57.087      5.216      0.120      0.209
 C1   N2 #2      C2     1    8    1    0     105.704    107.018     -1.314      0.042      1.090
 C1   N2 #2      H11    1    8   23    0     106.538    109.062     -2.524      0.108      0.763
 C2   N2 #2      H11    1    8   23    0     107.651    109.062     -1.411      0.034      0.763
 N1   C1 #3      N2     8    1    8    0     109.439    110.856     -1.417      0.053      1.203
 N1   C1 #3      H5     8    1    5    0     108.891    110.297     -1.406      0.029      0.653
 N1   C1 #3      H8     8    1    5    0     111.315    110.297      1.018      0.015      0.653
 N2   C1 #3      H5     8    1    5    0     108.959    110.297     -1.338      0.026      0.653
 N2   C1 #3      H8     8    1    5    0     110.696    110.297      0.399      0.002      0.653
 H5   C1 #3      H8     5    1    5    0     107.477    108.836     -1.359      0.021      0.516
 N2   C2 #4      C3     8    1   22    0     103.615    108.290     -4.675      0.385      0.777
 N2   C2 #4      H6     8    1    5    0     110.020    110.297     -0.277      0.001      0.653
 N2   C2 #4      H10    8    1    5    0     111.425    110.297      1.128      0.018      0.653
 C3   C2 #4      H6    22    1    5    0     110.679    110.380      0.299      0.001      0.618
 C3   C2 #4      H10   22    1    5    0     112.132    110.380      1.752      0.041      0.618
 H6   C2 #4      H10    5    1    5    0     108.899    108.836      0.063      0.000      0.516
 N1   C3 #5      C2     8   22    1    0     110.555    117.469     -6.914      1.069      0.973
 N1   C3 #5      C4     8   22   22    3      58.931     61.507     -2.576      0.026      0.176
 N1   C3 #5      H7     8   22    5    0     117.464    115.758      1.706      0.039      0.621
 C2   C3 #5      C4     1   22   22    0     122.341    118.246      4.095      0.311      0.871
 C2   C3 #5      H7     1   22    5    0     114.729    111.788      2.941      0.112      0.604
 C4   C3 #5      H7    22   22    5    0     119.474    117.875      1.599      0.032      0.583
 N1   C4 #6      C3     8   22   22    3      58.765     61.507     -2.742      0.030      0.176
 N1   C4 #6      H1     8   22    5    0     118.376    115.758      2.618      0.092      0.621
 N1   C4 #6      H2     8   22    5    0     115.467    115.758     -0.291      0.001      0.621
 C3   C4 #6      H1    22   22    5    0     120.284    117.875      2.409      0.073      0.583
 C3   C4 #6      H2    22   22    5    0     117.783    117.875     -0.092      0.000      0.583
 H1   C4 #6      H2     5   22    5    0     114.718    114.938     -0.220      0.000      0.242

     TOTAL ANGLE STRAIN ENERGY =     4.2126


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C3     1    8   22    0     103.982     -5.218      0.015     -0.058      0.300
 C3   N1 #1      C1    22    8    1    0     103.982     -5.218      0.002     -0.010      0.300
 C1   N1 #1      C4     1    8   22    0     115.036      5.836      0.015      0.064      0.300
 C4   N1 #1      C1    22    8    1    0     115.036      5.836      0.005      0.022      0.300
 C3   N1 #1      C4    22    8   22    5      62.303      5.216      0.002      0.010      0.300
 C4   N1 #1      C3    22    8   22    5      62.303      5.216      0.005      0.020      0.300
 C1   N2 #2      C2     1    8    1    0     105.704     -1.314      0.019     -0.019      0.312
 C2   N2 #2      C1     1    8    1    0     105.704     -1.314      0.016     -0.016      0.312
 C1   N2 #2      H11    1    8   23    0     106.538     -2.524      0.019     -0.036      0.309
 H11  N2 #2      C1    23    8    1    0     106.538     -2.524     -0.002      0.001      0.135
 C2   N2 #2      H11    1    8   23    0     107.651     -1.411      0.016     -0.017      0.309
 H11  N2 #2      C2    23    8    1    0     107.651     -1.411     -0.002      0.001      0.135
 N1   C1 #3      N2     8    1    8    0     109.439     -1.417      0.015     -0.016      0.300
 N2   C1 #3      N1     8    1    8    0     109.439     -1.417      0.019     -0.020      0.300
 N1   C1 #3      H5     8    1    5    0     108.891     -1.406      0.015     -0.019      0.358
 H5   C1 #3      N1     5    1    8    0     108.891     -1.406      0.003      0.000      0.027
 N1   C1 #3      H8     8    1    5    0     111.315      1.018      0.015      0.013      0.358
 H8   C1 #3      N1     5    1    8    0     111.315      1.018      0.003      0.000      0.027
 N2   C1 #3      H5     8    1    5    0     108.959     -1.338      0.019     -0.022      0.358
 H5   C1 #3      N2     5    1    8    0     108.959     -1.338      0.003      0.000      0.027
 N2   C1 #3      H8     8    1    5    0     110.696      0.399      0.019      0.007      0.358
 H8   C1 #3      N2     5    1    8    0     110.696      0.399      0.003      0.000      0.027
 H5   C1 #3      H8     5    1    5    0     107.477     -1.359      0.003     -0.001      0.115
 H8   C1 #3      H5     5    1    5    0     107.477     -1.359      0.003     -0.001      0.115
 N2   C2 #4      C3     8    1   22    0     103.615     -4.675      0.016     -0.056      0.300
 C3   C2 #4      N2    22    1    8    0     103.615     -4.675      0.009     -0.033      0.300
 N2   C2 #4      H6     8    1    5    0     110.020     -0.277      0.016     -0.004      0.358
 H6   C2 #4      N2     5    1    8    0     110.020     -0.277      0.002      0.000      0.027
 N2   C2 #4      H10    8    1    5    0     111.425      1.128      0.016      0.016      0.358
 H10  C2 #4      N2     5    1    8    0     111.425      1.128      0.001      0.000      0.027
 C3   C2 #4      H6    22    1    5    0     110.679      0.299      0.009      0.002      0.267
 H6   C2 #4      C3     5    1   22    0     110.679      0.299      0.002      0.000      0.055
 C3   C2 #4      H10   22    1    5    0     112.132      1.752      0.009      0.011      0.267
 H10  C2 #4      C3     5    1   22    0     112.132      1.752      0.001      0.000      0.055
 H6   C2 #4      H10    5    1    5    0     108.899      0.063      0.002      0.000      0.115
 H10  C2 #4      H6     5    1    5    0     108.899      0.063      0.001      0.000      0.115
 N1   C3 #5      C2     8   22    1    0     110.555     -6.914      0.002     -0.013      0.300
 C2   C3 #5      N1     1   22    8    0     110.555     -6.914      0.009     -0.049      0.300
 N1   C3 #5      C4     8   22   22    5      58.931     -2.576      0.002     -0.005      0.300
 C4   C3 #5      N1    22   22    8    5      58.931     -2.576      0.012     -0.024      0.300
 N1   C3 #5      H7     8   22    5    0     117.464      1.706      0.002      0.003      0.300
 H7   C3 #5      N1     5   22    8    0     117.464      1.706     -0.001     -0.001      0.100
 C2   C3 #5      C4     1   22   22    0     122.341      4.095      0.009      0.019      0.199
 C4   C3 #5      C2    22   22    1    0     122.341      4.095      0.012      0.005      0.039
 C2   C3 #5      H7     1   22    5    0     114.729      2.941      0.009      0.005      0.067
 H7   C3 #5      C2     5   22    1    0     114.729      2.941     -0.001     -0.002      0.174
 C4   C3 #5      H7    22   22    5    0     119.474      1.599      0.012      0.005      0.108
 H7   C3 #5      C4     5   22   22    0     119.474      1.599     -0.001     -0.001      0.181
 N1   C4 #6      C3     8   22   22    5      58.765     -2.742      0.005     -0.010      0.300
 C3   C4 #6      N1    22   22    8    5      58.765     -2.742      0.012     -0.025      0.300
 N1   C4 #6      H1     8   22    5    0     118.376      2.618      0.005      0.010      0.300
 H1   C4 #6      N1     5   22    8    0     118.376      2.618      0.000      0.000      0.100
 N1   C4 #6      H2     8   22    5    0     115.467     -0.291      0.005     -0.001      0.300
 H2   C4 #6      N1     5   22    8    0     115.467     -0.291      0.002      0.000      0.100
 C3   C4 #6      H1    22   22    5    0     120.284      2.409      0.012      0.008      0.108
 H1   C4 #6      C3     5   22   22    0     120.284      2.409      0.000      0.000      0.181
 C3   C4 #6      H2    22   22    5    0     117.783     -0.092      0.012      0.000      0.108
 H2   C4 #6      C3     5   22   22    0     117.783     -0.092      0.002      0.000      0.181
 H1   C4 #6      H2     5   22    5    0     114.718     -0.220      0.000      0.000      0.254
 H2   C4 #6      H1     5   22    5    0     114.718     -0.220      0.002      0.000      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2368


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C3   C4 #6          1  8 22 22        55.631       0.000      0.000
 C1   N1   C4   C3 #5          1  8 22 22       -62.132       0.000      0.000
 C3   N1   C4   C1 #3         22  8 22  1        64.772       0.000      0.000
 C1   N2   C2   H11 #12        1  8  1 23       -60.864       0.000      0.000
 C1   N2   H11  C2 #4          1  8 23  1        61.301       0.000      0.000
 C2   N2   H11  C1 #3          1  8 23  1       -61.934       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      N2 #2      C2        8   1   8   1     5     -24.055     0.194   0.000   0.000   0.297
 N1   C1 #3      N2 #2      H11       8   1   8  23     0      90.278    -0.046   0.000  -0.300   0.500
 N1   C3 #5      C2 #4      N2        8  22   1   8     5     -19.322     0.181   0.000   0.000   0.236
 N1   C3 #5      C2 #4      H6        8  22   1   5     0      98.577     0.169   0.000   0.000   0.236
 N1   C3 #5      C2 #4      H10       8  22   1   5     0    -139.603     0.179   0.000   0.000   0.236
 N1   C3 #5      C4 #6      H1        8  22  22   5     0     106.828     0.209   0.000   0.000   0.236
 N1   C3 #5      C4 #6      H2        8  22  22   5     0    -104.412     0.199   0.000   0.000   0.236
 N1   C4 #6      C3 #5      C2        8  22  22   1     0     -95.951     0.154   0.000   0.000   0.236
 N1   C4 #6      C3 #5      H7        8  22  22   5     0     106.139     0.206   0.000   0.000   0.236
 N2   C1 #3      N1 #1      C3        8   1   8  22     5      11.672     0.270   0.000   0.000   0.297
 N2   C1 #3      N1 #1      C4        8   1   8  22     0     -53.975    -0.184   0.000  -0.300   0.500
 N2   C2 #4      C3 #5      C4        8   1  22  22     0      46.164     0.030   0.000   0.000   0.236
 N2   C2 #4      C3 #5      H7        8   1  22   5     0    -154.963     0.088   0.000   0.000   0.236
 C1   N1 #1      C3 #5      C2        1   8  22   1     5       4.961     0.292   0.000   0.000   0.297
 C1   N1 #1      C3 #5      C4        1   8  22  22     0    -111.214     0.282   0.000   0.000   0.297
 C1   N1 #1      C3 #5      H7        1   8  22   5     0     139.260     0.228   0.000   0.000   0.297
 C1   N1 #1      C4 #6      C3        1   8  22  22     0      93.210     0.173   0.000   0.000   0.297
 C1   N1 #1      C4 #6      H1        1   8  22   5     0     -16.834     0.243   0.000   0.000   0.297
 C1   N1 #1      C4 #6      H2        1   8  22   5     0    -158.430     0.085   0.000   0.000   0.297
 C1   N2 #2      C2 #4      C3        1   8   1  22     5      25.560     0.183   0.000   0.000   0.297
 C1   N2 #2      C2 #4      H6        1   8   1   5     0     -92.796     0.125   0.393  -0.385   0.562
 C1   N2 #2      C2 #4      H10       1   8   1   5     0     146.320     0.249   0.393  -0.385   0.562
 C2   N2 #2      C1 #3      H5        1   8   1   5     0      94.909     0.150   0.393  -0.385   0.562
 C2   N2 #2      C1 #3      H8        1   8   1   5     0    -147.107     0.241   0.393  -0.385   0.562
 C2   C3 #5      N1 #1      C4        1  22   8  22     0     116.174     0.294   0.000   0.000   0.297
 C2   C3 #5      C4 #6      H1        1  22  22   5     0      10.878     0.217   0.000   0.000   0.236
 C2   C3 #5      C4 #6      H2        1  22  22   5     0     159.637     0.061   0.000   0.000   0.236
 C3   N1 #1      C1 #3      H5       22   8   1   5     0    -107.335     0.174   0.000  -0.300   0.500
 C3   N1 #1      C1 #3      H8       22   8   1   5     0     134.355     0.279   0.000  -0.300   0.500
 C3   N1 #1      C4 #6      H1       22   8  22   5     0    -110.043     0.277   0.000   0.000   0.297
 C3   N1 #1      C4 #6      H2       22   8  22   5     0     108.360     0.270   0.000   0.000   0.297
 C3   C2 #4      N2 #2      H11      22   1   8  23     0     -88.003    -0.076   0.000  -0.300   0.500
 C4   N1 #1      C1 #3      H5       22   8   1   5     0    -172.982     0.012   0.000  -0.300   0.500
 C4   N1 #1      C1 #3      H8       22   8   1   5     0      68.708    -0.235   0.000  -0.300   0.500
 C4   N1 #1      C3 #5      H7       22   8  22   5     0    -109.526     0.275   0.000   0.000   0.297
 C4   C3 #5      C2 #4      H6       22  22   1   5     0     164.063     0.039   0.000   0.000   0.236
 C4   C3 #5      C2 #4      H10      22  22   1   5     0     -74.117     0.031   0.000   0.000   0.236
 H1   C4 #6      C3 #5      H7        5  22  22   5     0    -147.033     0.136   0.000   0.000   0.236
 H2   C4 #6      C3 #5      H7        5  22  22   5     0       1.727     0.236   0.000   0.000   0.236
 H5   C1 #3      N2 #2      H11       5   1   8  23     0    -150.757     0.057  -0.152  -0.440   0.357
 H6   C2 #4      N2 #2      H11       5   1   8  23     0     153.641     0.050  -0.152  -0.440   0.357
 H6   C2 #4      C3 #5      H7        5   1  22   5     0     -37.064     0.075   0.000   0.000   0.236
 H7   C3 #5      C2 #4      H10       5  22   1   5     0      84.756     0.086   0.000   0.000   0.236
 H11  N2 #2      C1 #3      H8       23   8   1   5     0     -32.773    -0.116  -0.152  -0.440   0.357
 H11  N2 #2      C2 #4      H10      23   8   1   5     0      32.757    -0.116  -0.152  -0.440   0.357

   TOTAL TORSION STRAIN ENERGY =     5.9264


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -7.109     4.283    10.532    -6.249   -11.392     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      N2 #2       2.853    2.046    3.300   -1.254    3.243  4.006  0.070 
 H1 #7      N2 #2       2.769    0.395    0.737   -0.342  -10.603  3.667  0.028 
 H1 #7      C1 #3       2.644    0.568    0.980   -0.413    4.992  3.599  0.028 
 H1 #7      C2 #4       2.881    0.165    0.403   -0.238    3.102  3.599  0.028 
 H2 #8      N2 #2       3.926   -0.024    0.011   -0.035   -7.517  3.667  0.028 
 H2 #8      C1 #3       3.410   -0.024    0.055   -0.080    3.887  3.599  0.028 
 H2 #8      C2 #4       3.563   -0.028    0.032   -0.060    2.516  3.599  0.028 
 H5 #9      C2 #4       2.874    0.172    0.414   -0.242    0.000  3.599  0.028 
 H5 #9      C3 #5       2.946    0.128    0.343   -0.214    0.000  3.633  0.027 
 H5 #9      C4 #6       3.392   -0.021    0.065   -0.086    0.000  3.633  0.027 
 H6 #10     N1 #1       3.008    0.103    0.304   -0.201    0.000  3.667  0.028 
 H6 #10     C1 #3       2.867    0.180    0.426   -0.246    0.000  3.599  0.028 
 H6 #10     C4 #6       3.523   -0.027    0.041   -0.067    0.000  3.633  0.027 
 H6 #10     H5 #9       3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H7 #11     N2 #2       3.282   -0.004    0.110   -0.114   -6.728  3.667  0.028 
 H7 #11     C1 #3       3.218   -0.003    0.113   -0.116    4.116  3.599  0.028 
 H7 #11     H2 #8       2.548    0.025    0.142   -0.117    0.959  2.970  0.022 
 H7 #11     H6 #10      2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H11 #12    C3 #5       2.732    0.099    0.322   -0.223   -1.192  3.299  0.033 
 H11 #12    C4 #6       2.816    0.044    0.228   -0.183   -1.752  3.299  0.033 
 H11 #12    H1 #7       2.351    0.043    0.172   -0.129    4.979  2.792  0.021 
 H11 #12    H5 #9       2.874   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H11 #12    H6 #10      2.900   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H8 #13     C2 #4       3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H8 #13     C3 #5       3.159    0.018    0.154   -0.136    0.000  3.633  0.027 
 H8 #13     C4 #6       2.825    0.258    0.539   -0.281    0.000  3.633  0.027 
 H8 #13     H1 #7       2.689   -0.008    0.075   -0.082    0.000  2.970  0.022 
 H8 #13     H11 #12     2.220    0.139    0.327   -0.187    0.000  2.792  0.021 
 H10 #14    N1 #1       3.293   -0.006    0.106   -0.112    0.000  3.667  0.028 
 H10 #14    C1 #3       3.250   -0.009    0.100   -0.109    0.000  3.599  0.028 
 H10 #14    C4 #6       3.050    0.060    0.231   -0.171    0.000  3.633  0.027 
 H10 #14    H1 #7       3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #14    H7 #11      2.712   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H10 #14    H11 #12     2.246    0.114    0.287   -0.173    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
                                                              9829615089832116001

 
 
 New Structure Name/Conformational Index: ERULE_08

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000

 Empirical rule angle parameters:     4   2    1    4
 Empirical rule torsion parameters:   4   3    2    1    4

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2         8    C1 #3        20    C2 #4        20
 C5 #5         1    H1 #6        23    H2 #7         5    H3 #8         5
 H4 #9         5    H5 #10        5    H6 #11        5    H7 #12        5
 H8 #13        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       NR     C1 #3       CR4R   C2 #4       CR4R
 C5 #5       CR     H1 #6       HNR    H2 #7       HC     H3 #8       HC  
 H4 #9       HC     H5 #10      HC     H6 #11      HC     H7 #12      HC  
 H8 #13      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.480    N2 #2     -0.570    C1 #3      0.210    C2 #4      0.210
 C5 #5      0.270    H1 #6      0.360    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000    H7 #12     0.000
 H8 #13     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C5 #5      0.000    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000    H6 #11     0.000    H7 #12     0.000
 H8 #13     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.41382
 
 Bond Stretching          0.78611
 Angle Bending            3.25629
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.48417
 Bond Torsion
     Rotatable Bonds     -0.66566
     Ring Bonds           8.19164
     Total Torsion        7.52598
 Nonbonded
     vdW Repulsion       10.40789
     vdW Attraction      -5.63616
     Net vdW              4.77173
 Electrostatic           18.55788
 
     RMS gradient =  1.95E-03 Kcal/A
 OPTIMOL>  # anal
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      N2 #2          8    8     0      1.446    1.420    0.026     0.156     3.264
 N1 #1      C2 #4          8   20     0      1.481    1.456    0.025     0.217     5.107
 N1 #1      C5 #5          8    1     0      1.465    1.451    0.014     0.068     5.084
 N2 #2      C1 #3          8   20     0      1.477    1.456    0.021     0.153     5.107
 N2 #2      H1 #6          8   23     0      1.023    1.019    0.004     0.008     6.490
 C1 #3      C2 #4         20   20     0      1.552    1.526    0.026     0.165     3.663
 C1 #3      H5 #10        20    5     0      1.093    1.093    0.000     0.000     4.852
 C1 #3      H6 #11        20    5     0      1.095    1.093    0.002     0.002     4.852
 C2 #4      H7 #12        20    5     0      1.097    1.093    0.004     0.005     4.852
 C2 #4      H8 #13        20    5     0      1.094    1.093    0.001     0.000     4.852
 C5 #5      H2 #7          1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H3 #8          1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #5      H4 #9          1    5     0      1.097    1.093    0.004     0.007     4.766

      TOTAL BOND STRAIN ENERGY =     0.7861


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2     8    8   20    4      91.172     95.000     -3.828      0.467      1.415
 N2   N1 #1      C5     8    8    1    0     108.800    105.708      3.092      0.276      1.347
 C2   N1 #1      C5    20    8    1    0     110.116    105.873      4.243      0.468      1.221
 N1   N2 #2      C1     8    8   20    4      91.028     95.000     -3.972      0.503      1.415
 N1   N2 #2      H1     8    8   23    0     110.219    108.917      1.302      0.029      0.792
 C1   N2 #2      H1    20    8   23    0     113.705    113.359      0.346      0.002      0.684
 N2   C1 #3      C2     8   20   20    4      87.301     91.244     -3.943      0.520      1.486
 N2   C1 #3      H5     8   20    5    0     114.836    114.011      0.825      0.011      0.728
 N2   C1 #3      H6     8   20    5    0     113.852    114.011     -0.159      0.000      0.728
 C2   C1 #3      H5    20   20    5    0     115.398    113.940      1.458      0.026      0.564
 C2   C1 #3      H6    20   20    5    0     114.453    113.940      0.513      0.003      0.564
 H5   C1 #3      H6     5   20    5    0     109.641    109.107      0.534      0.003      0.439
 N1   C2 #4      C1     8   20   20    4      86.870     91.244     -4.374      0.642      1.486
 N1   C2 #4      H7     8   20    5    0     116.456    114.011      2.445      0.094      0.728
 N1   C2 #4      H8     8   20    5    0     114.551    114.011      0.540      0.005      0.728
 C1   C2 #4      H7    20   20    5    0     113.978    113.940      0.038      0.000      0.564
 C1   C2 #4      H8    20   20    5    0     114.681    113.940      0.741      0.007      0.564
 H7   C2 #4      H8     5   20    5    0     109.060    109.107     -0.047      0.000      0.439
 N1   C5 #5      H2     8    1    5    0     109.950    110.297     -0.347      0.002      0.653
 N1   C5 #5      H3     8    1    5    0     109.854    110.297     -0.443      0.003      0.653
 N1   C5 #5      H4     8    1    5    0     113.566    110.297      3.269      0.149      0.653
 H2   C5 #5      H3     5    1    5    0     107.154    108.836     -1.682      0.032      0.516
 H2   C5 #5      H4     5    1    5    0     108.004    108.836     -0.832      0.008      0.516
 H3   C5 #5      H4     5    1    5    0     108.090    108.836     -0.746      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.2563


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C2     8    8   20    4      91.172     -3.828      0.026     -0.076      0.300
 C2   N1 #1      N2    20    8    8    4      91.172     -3.828      0.025     -0.072      0.300
 N2   N1 #1      C5     8    8    1    0     108.800      3.092      0.026      0.062      0.300
 C5   N1 #1      N2     1    8    8    0     108.800      3.092      0.014      0.032      0.300
 C2   N1 #1      C5    20    8    1    0     110.116      4.243      0.025      0.080      0.300
 C5   N1 #1      C2     1    8   20    0     110.116      4.243      0.014      0.044      0.300
 N1   N2 #2      C1     8    8   20    4      91.028     -3.972      0.026     -0.079      0.300
 C1   N2 #2      N1    20    8    8    4      91.028     -3.972      0.021     -0.062      0.300
 N1   N2 #2      H1     8    8   23    0     110.219      1.302      0.026      0.026      0.300
 H1   N2 #2      N1    23    8    8    0     110.219      1.302      0.004      0.001      0.100
 C1   N2 #2      H1    20    8   23    0     113.705      0.346      0.021      0.002      0.128
 H1   N2 #2      C1    23    8   20    0     113.705      0.346      0.004      0.000      0.122
 N2   C1 #3      C2     8   20   20    4      87.301     -3.943      0.021     -0.145      0.701
 C2   C1 #3      N2    20   20    8    4      87.301     -3.943      0.026     -0.094      0.369
 N2   C1 #3      H5     8   20    5    0     114.836      0.825      0.021      0.010      0.226
 H5   C1 #3      N2     5   20    8    0     114.836      0.825      0.000      0.000      0.072
 N2   C1 #3      H6     8   20    5    0     113.852     -0.159      0.021     -0.002      0.226
 H6   C1 #3      N2     5   20    8    0     113.852     -0.159      0.002      0.000      0.072
 C2   C1 #3      H5    20   20    5    0     115.398      1.458      0.026      0.007      0.079
 H5   C1 #3      C2     5   20   20    0     115.398      1.458      0.000      0.000      0.101
 C2   C1 #3      H6    20   20    5    0     114.453      0.513      0.026      0.003      0.079
 H6   C1 #3      C2     5   20   20    0     114.453      0.513      0.002      0.000      0.101
 H5   C1 #3      H6     5   20    5    0     109.641      0.534      0.000      0.000      0.182
 H6   C1 #3      H5     5   20    5    0     109.641      0.534      0.002      0.001      0.182
 N1   C2 #4      C1     8   20   20    4      86.870     -4.374      0.025     -0.192      0.701
 C1   C2 #4      N1    20   20    8    4      86.870     -4.374      0.026     -0.104      0.369
 N1   C2 #4      H7     8   20    5    0     116.456      2.445      0.025      0.035      0.226
 H7   C2 #4      N1     5   20    8    0     116.456      2.445      0.004      0.002      0.072
 N1   C2 #4      H8     8   20    5    0     114.551      0.540      0.025      0.008      0.226
 H8   C2 #4      N1     5   20    8    0     114.551      0.540      0.001      0.000      0.072
 C1   C2 #4      H7    20   20    5    0     113.978      0.038      0.026      0.000      0.079
 H7   C2 #4      C1     5   20   20    0     113.978      0.038      0.004      0.000      0.101
 C1   C2 #4      H8    20   20    5    0     114.681      0.741      0.026      0.004      0.079
 H8   C2 #4      C1     5   20   20    0     114.681      0.741      0.001      0.000      0.101
 H7   C2 #4      H8     5   20    5    0     109.060     -0.047      0.004      0.000      0.182
 H8   C2 #4      H7     5   20    5    0     109.060     -0.047      0.001      0.000      0.182
 N1   C5 #5      H2     8    1    5    0     109.950     -0.347      0.014     -0.004      0.358
 H2   C5 #5      N1     5    1    8    0     109.950     -0.347      0.003      0.000      0.027
 N1   C5 #5      H3     8    1    5    0     109.854     -0.443      0.014     -0.005      0.358
 H3   C5 #5      N1     5    1    8    0     109.854     -0.443      0.003      0.000      0.027
 N1   C5 #5      H4     8    1    5    0     113.566      3.269      0.014      0.041      0.358
 H4   C5 #5      N1     5    1    8    0     113.566      3.269      0.004      0.001      0.027
 H2   C5 #5      H3     5    1    5    0     107.154     -1.682      0.003     -0.001      0.115
 H3   C5 #5      H2     5    1    5    0     107.154     -1.682      0.003     -0.001      0.115
 H2   C5 #5      H4     5    1    5    0     108.004     -0.832      0.003     -0.001      0.115
 H4   C5 #5      H2     5    1    5    0     108.004     -0.832      0.004     -0.001      0.115
 H3   C5 #5      H4     5    1    5    0     108.090     -0.746      0.003     -0.001      0.115
 H4   C5 #5      H3     5    1    5    0     108.090     -0.746      0.004     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4842


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N2   N1   C2   C5 #5          8  8 20  1       -61.562       0.000      0.000
 N2   N1   C5   C2 #4          8  8  1 20        68.233       0.000      0.000
 C2   N1   C5   N2 #2         20  8  1  8       -69.433       0.000      0.000
 N1   N2   C1   H1 #6          8  8 20 23       -57.661       0.000      0.000
 N1   N2   H1   C1 #3          8  8 23 20        64.189       0.000      0.000
 C1   N2   H1   N1 #1         20  8 23  8       -67.310       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C1 #3      C2        8   8  20  20     4     -14.265     0.260   0.000   0.000   0.300
 N1   N2 #2      C1 #3      H5        8   8  20   5     0    -131.094     0.321   0.000   0.000   0.350
 N1   N2 #2      C1 #3      H6        8   8  20   5     0     101.346     0.273   0.000   0.000   0.350
 N1   C2 #4      C1 #3      N2        8  20  20   8     4      13.946     0.000   0.000   0.000   0.000
 N1   C2 #4      C1 #3      H5        8  20  20   5     0     130.247     0.492   0.000   0.127   0.450
 N1   C2 #4      C1 #3      H6        8  20  20   5     0    -101.096     0.471   0.000   0.127   0.450
 N2   N1 #1      C2 #4      C1        8   8  20  20     4     -14.232     0.260   0.000   0.000   0.300
 N2   N1 #1      C2 #4      H7        8   8  20   5     0     101.070     0.271   0.000   0.000   0.350
 N2   N1 #1      C2 #4      H8        8   8  20   5     0    -130.002     0.327   0.000   0.000   0.350
 N2   N1 #1      C5 #5      H2        8   8   1   5     0      73.491    -0.216   0.000  -0.300   0.500
 N2   N1 #1      C5 #5      H3        8   8   1   5     0    -168.821     0.030   0.000  -0.300   0.500
 N2   N1 #1      C5 #5      H4        8   8   1   5     0     -47.645    -0.113   0.000  -0.300   0.500
 N2   C1 #3      C2 #4      H7        8  20  20   5     0    -103.700     0.493   0.000   0.127   0.450
 N2   C1 #3      C2 #4      H8        8  20  20   5     0     129.594     0.498   0.000   0.127   0.450
 C1   N2 #2      N1 #1      C2       20   8   8  20     4      14.949     0.320   0.000   0.000   0.375
 C1   N2 #2      N1 #1      C5       20   8   8   1     0     126.686     0.364   0.000   0.000   0.375
 C1   C2 #4      N1 #1      C5       20  20   8   1     0    -124.766     0.345   0.000   0.000   0.350
 C2   N1 #1      N2 #2      H1       20   8   8  23     0     130.741     0.346   0.000   0.000   0.375
 C2   N1 #1      C5 #5      H2       20   8   1   5     0     171.985     0.016   0.000  -0.300   0.500
 C2   N1 #1      C5 #5      H3       20   8   1   5     0     -70.327    -0.230   0.000  -0.300   0.500
 C2   N1 #1      C5 #5      H4       20   8   1   5     0      50.849    -0.152   0.000  -0.300   0.500
 C2   C1 #3      N2 #2      H1       20  20   8  23     0    -126.933     0.329   0.107   0.253   0.151
 C5   N1 #1      N2 #2      H1        1   8   8  23     0    -117.522     0.373   0.000   0.000   0.375
 C5   N1 #1      C2 #4      H7        1   8  20   5     0      -9.465     0.329   0.000   0.000   0.350
 C5   N1 #1      C2 #4      H8        1   8  20   5     0     119.463     0.350   0.000   0.000   0.350
 H1   N2 #2      C1 #3      H5       23   8  20   5     0     116.238     0.079  -0.101  -0.324   0.371
 H1   N2 #2      C1 #3      H6       23   8  20   5     0     -11.322     0.227  -0.101  -0.324   0.371
 H5   C1 #3      C2 #4      H7        5  20  20   5     0      12.601     0.380   0.000   0.000   0.424
 H5   C1 #3      C2 #4      H8        5  20  20   5     0    -114.105     0.414   0.000   0.000   0.424
 H6   C1 #3      C2 #4      H7        5  20  20   5     0     141.258     0.306   0.000   0.000   0.424
 H6   C1 #3      C2 #4      H8        5  20  20   5     0      14.552     0.365   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =     7.5260


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    22.664     4.772    10.408    -5.636    18.558    -0.666

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C1 #3       3.214    0.278    0.785   -0.507    4.318  3.938  0.068 
 H1 #6      C2 #4       2.884    0.008    0.160   -0.151    6.404  3.276  0.033 
 H1 #6      C5 #5       3.039   -0.023    0.085   -0.108    7.836  3.276  0.033 
 H2 #7      N2 #2       2.729    0.478    0.854   -0.375    0.000  3.667  0.028 
 H2 #7      C2 #4       3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H3 #8      N2 #2       3.318   -0.010    0.097   -0.106    0.000  3.667  0.028 
 H3 #8      C2 #4       2.745    0.348    0.673   -0.325    0.000  3.599  0.028 
 H4 #9      N2 #2       2.578    0.935    1.475   -0.540    0.000  3.667  0.028 
 H4 #9      C1 #3       3.272   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H4 #9      C2 #4       2.646    0.563    0.974   -0.411    0.000  3.599  0.028 
 H5 #10     N1 #1       2.968    0.134    0.352   -0.219    0.000  3.667  0.028 
 H5 #10     C5 #5       3.807   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H5 #10     H1 #6       2.862   -0.021    0.015   -0.036    0.000  2.792  0.021 
 H6 #11     N1 #1       2.730    0.476    0.851   -0.375    0.000  3.667  0.028 
 H6 #11     H1 #6       2.340    0.049    0.182   -0.133    0.000  2.792  0.021 
 H7 #12     N2 #2       2.756    0.420    0.772   -0.352    0.000  3.667  0.028 
 H7 #12     C5 #5       2.512    1.025    1.598   -0.573    0.000  3.599  0.028 
 H7 #12     H3 #8       2.688   -0.008    0.075   -0.083    0.000  2.970  0.022 
 H7 #12     H4 #9       2.360    0.143    0.335   -0.192    0.000  2.970  0.022 
 H7 #12     H5 #10      2.476    0.056    0.197   -0.141    0.000  2.970  0.022 
 H7 #12     H6 #11      3.093   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H8 #13     N2 #2       2.965    0.136    0.356   -0.220    0.000  3.667  0.028 
 H8 #13     C5 #5       3.191    0.002    0.125   -0.123    0.000  3.599  0.028 
 H8 #13     H5 #10      2.984   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H8 #13     H6 #11      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next

 --- End of FFD-format input file reached ---
Modified: Wed Nov 25 01:19:00 1998 GMT
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